Mercurial > repos > agpetit > calculate_diameter
changeset 2:c574ada16e76 draft
"planemo upload for repository https://github.com/mesocentre-clermont-auvergne/aubi_piaf commit 48a10de1b21f94ab8019d9d0e4a43e0bd9d0c31e-dirty"
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--- a/calculate_diameter.xml Wed May 25 07:39:29 2022 +0000 +++ b/calculate_diameter.xml Wed May 25 09:42:17 2022 +0000 @@ -1,4 +1,4 @@ -<tool id="calculate_diameter" name="calculate pore diameter of AQP" version="0.1.0" python_template_version="3.5" profile="@GALAXY_VERSION@" > +<tool id="calculate_diameter" name="calculate pore diameter of AQP" version="1.0.0" python_template_version="3.5" profile="@GALAXY_VERSION@" > <macros> <token name="@GALAXY_VERSION@">21.05</token> </macros>
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/estimate_cut_sub_trajectories.py Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,474 @@ +#!/usr/bin/env python3 + +# coding: utf-8 +""" +The script allows to estimate the number of sub-trajectories to obtain. +It also allows to split the trajectory into a number of sub-trajectories. +# USAGE to estimate number of sub-trajectories : +estimate_cut_sub_trajectories.py -c file obtaining with gmx check + -log name of log file (optional) -d output directory (optional) + -o name of output file (optional) + -f desired number of frames per sub-trajectory (optional) +# USAGE to cut trajectory : estimate_cut_sub_trajectories.py + -s number of desired sub-trajectories -gro .gro file + -xtc .xtc file -log name of log file (optional) + -d output directory (optional) -o name of output file (optional) + -g group for output (optional) +""" + +__all__ = [] +__author__ = "Agnès-Elisabeth Petit" +__date__ = "29/04/2022" +__version__ = "0.8" +__copyright__ = "(c) 2022 CC-BY-NC-SA" + +# Library import +import argparse +import logging +import os +import subprocess +import sys + +from joblib import Parallel, delayed + +import numpy as np + + +def test_setup(): + global args + args = parse_arguments() + args.verbose = True + + +def parse_arguments(): + list_choices = [] + [list_choices.append(str(x)) for x in range(17)] + parser = argparse.ArgumentParser( + description="The script allows to estimate the number of " + "sub-trajectories to obtain. It also allows to split" + " the trajectory into a number of sub-trajectories.", + formatter_class=argparse.ArgumentDefaultsHelpFormatter, + prefix_chars="-", + add_help=True, + ) + parser.add_argument( + "-v", + "--verbose", + action="store_true", + help="""Information messages to stderr""", + ) + parser.add_argument( + "-c", + "--input_check", + type=str, + nargs=1, + help=""".txt file obtained with gmx check -f. + It contains information about the trajectory""", + ) + parser.add_argument( + "-s", + "--nbr_sub_traj", + type=str, + nargs=1, + help="""numbers of sub_trajectories""", + ) + parser.add_argument( + "-gro", "--gro_file", type=str, nargs=1, help="""My input .gro file""" + ) + parser.add_argument( + "-xtc", "--xtc_file", type=str, nargs=1, help="""My input .xtc file""" + ) + parser.add_argument( + "-log", "--log_output", type=str, nargs=1, + help="""Output for log file""" + ) + parser.add_argument( + "-d", "--output_directory", type=str, nargs=1, + help="""It's output Directory""" + ) + parser.add_argument( + "-o", + "--output_file", + type=str, + default="estimated_number_of_sub_trajectories.tsv", + help="""Output file""", + ) + parser.add_argument( + "-f", + "--nb_frames", + type=int, + default=30, + help="""Number of frames per sub-trajectory""", + ) + parser.add_argument( + "-g", + "--group_output", + type=str, + default="0", + choices=list_choices, + help="""Select group for output. 0 : system, 1: protein, 2: protein-H, + 3: C-alpha, 4: Backbone, 5: MainChain, 6: MainChain+Cb, + 7: MainChain+H, 8: SideChain, 9: SideChain-H, 10: Prot-Masses, + 11: non-Protein, 12: Other, 13: POPC, 14: POT, 15: CLA, + 16: TIP3""", + ) + parser.add_argument( + "-start", "--start_traj", type=str, + help="""Start of the trajectory to be cut""" + ) + parser.add_argument( + "-end", "--end_traj", type=str, + help="""End of the trajectory to be cut""" + ) + parser.add_argument( + "-cpus", "--number_cpus", type=int, + help="""Number of cpus""" + ) + return parser.parse_args() + + +def search_nbr_steps_time_step(txt_file): + """ + Description : Keeping the number of frames of the complete trajectory and + the time between each frame. + param txt_file: file obtained with gmx check. + return: list that contains the number of frames of the complete trajectory + and time between each frame. + """ + if args.verbose: + logging.info("\nFunction search_nbr_steps_time_step") + logging.info("The input file is " + txt_file) + with open(txt_file, "r") as f: + len_traj = "" + time_step = "" + for li in f: + li = li.rstrip() + if li.startswith("Step"): + li2 = li.split() + len_traj = int(li2[1]) + time_step = int(li2[2]) + if args.verbose: + logging.info("The length of the trajectory is " + str(len_traj)) + logging.info( + "The elapsed time between two steps is : " + str(time_step) + " ps" + ) + logging.info("End search_nbr_steps_time_step functions") + return len_traj, time_step + + +def search_nbr_sub_traj(tsv_nb_sub_traj_file): + """ + Description: Obtaining the number of frames of the complete trajectory, + the number of sub-trajectories to create, the time between each + frame and the number of frames per sub-trajectory. + param tsv_nb_sub_traj_file: tsv file obtained with the estimation of + the number of sub-trajectories + return: list that contains the number of images of the complete trajectory, + the number of sub-trajectories to create, the time between each image and + the number of images per sub-trajectory. + """ + if args.verbose: + logging.info("\nFunction search_nbr_sub_traj") + logging.info("The input file is " + tsv_nb_sub_traj_file) + list_number_sub_traj = [] + with open(tsv_nb_sub_traj_file, "r") as f: + for li in f: + li = li.rstrip() + if not li.startswith("Length"): + list_number_sub_traj = li.split() + if args.verbose: + logging.info("The length of complete trajectory is " + + list_number_sub_traj[0]) + logging.info( + "The number of sub-trajectories required is " + + list_number_sub_traj[1] + ) + logging.info( + "The elapsed time between two steps is : " + + list_number_sub_traj[2] + "ps" + ) + logging.info( + "The number of frames per sub-trajectory is " + + list_number_sub_traj[3] + ) + logging.info("End search_nbr_sub_traj function") + list_number_sub_traj = [int(v) for v in list_number_sub_traj] + return list_number_sub_traj + + +def launch_cut_traj(list_file, gro_file, xtc_file, out_dir, + logging_file, n_group, n_cpus): + """ + Description: function that allows to split the trajectory + into a number of sub-trajectories + param list_file: list that contains the number of images of the complete + trajectory, the number of sub-trajectories to create, the time between + each image and the number of images per sub-trajectory. + param gro_file: .gro file + param xtc_file: .xtc file + param out_dir: output directory + param logging_file: name of log file + return: None + output: create a number of sub-trajectories + """ + if args.verbose: + logging.info("\nFunction cut_traj") + logging.info("The length of the trajectory is " + str(list_file[0]) + + " frames") + logging.info( + "The elapsed time between two steps is : " + str(list_file[2]) + + " ps" + ) + logging.info("The number of sub-trajectories required is " + + str(list_file[1])) + logging.info(".gro file is " + gro_file) + logging.info(".xtc file is " + xtc_file) + logging.info("Output directory is " + str(out_dir)) + logging.info("The name of .log file is " + logging_file) + logging.info("The number of cpus used is " + str(n_cpus)) + if not os.path.exists(out_dir): + os.makedirs(out_dir) + n_sub_traj = list_file[1] + times_step = list_file[2] + nb_frame_sub_traj = list_file[3] + prefix_name_file = os.path.basename(gro_file).rsplit(".", 1)[0] + start = list_file[4] + end = list_file[4] - 1 + dict_sub_traj = {} + for nb_traj in range(n_sub_traj): + end += nb_frame_sub_traj + value = str(start * times_step) + "," + str(end * times_step) + dict_sub_traj[nb_traj + 1] = value + start += nb_frame_sub_traj + if args.verbose: + for k, v in dict_sub_traj.items(): + logging.info("Sub_trajectory " + str(k) + " starts at " + + v.split(",")[0] + " ps and ends at " + + v.split(",")[1] + " ps") + logging.info("Launch gmx trjconv\n") + if args.verbose: + list_log_files = Parallel(n_jobs=n_cpus)( + delayed(cut_traj)(out_dir, prefix_name_file, k, v, n_group, + xtc_file, gro_file, logging_file, args) + for k, v in dict_sub_traj.items()) + log_file_complete = open(logging_file, "a") + for f in list_log_files: + open_f = open(f, "r") + [log_file_complete.write(li) for li in open_f.readlines()] + open_f.close() + os.remove(f) + log_file_complete.close() + else: + logging_file = "" + Parallel(n_jobs=n_cpus)(delayed(cut_traj)(out_dir, prefix_name_file, k, + v, n_group, xtc_file, + gro_file, logging_file, args) + for k, v in dict_sub_traj.items()) + if args.verbose: + logging.info("End cut_traj function") + + +def cut_traj(out_dir, prefix_name_file, k, v, n_group, xtc_file, gro_file, + logging_file, arguments): + out_traj = (str(out_dir) + prefix_name_file + "_traj_" + str(k) + ".xtc") + bash_command = ("echo " + n_group + " | gmx trjconv -f " + xtc_file + + " -s " + gro_file + " -b " + str(v.split(",")[0]) + + " -e " + str(v.split(",")[1]) + " -o " + out_traj) + if arguments.verbose: + log_directory = "log/tmp/" + logging_file = (log_directory + + logging_file.rsplit("/", 1)[1].split(".")[0] + + "_" + str(k) + ".log") + if not os.path.exists(log_directory): + os.makedirs(log_directory) + f_log = open(logging_file, "w") + subprocess.run(bash_command, shell=True, stdout=f_log, stderr=f_log) + f_log.close() + return logging_file + else: + subprocess.run(bash_command, shell=True) + + +def estimate_nbr_sub_trajectories(nbr_step_time_step, nbr_frames_traj, + out_file): + """ + Description: Creation of a tsv file that contains the number of frames + of the complete trajectory, the number of sub-trajectories to create, + the duration between each frame and the number of frames + per sub-trajectory. + param nbr_step_time_step: list which contains the number of frames of + the complete trajectory and the time between each frame + param nbr_frames_traj: number of frames per sub-trajectory + param out_file: output file name + return: list that contains the number of frames of the complete trajectory, + the number of sub-trajectories to create, the duration between + each frame and the number of frames per sub-trajectory. + output: tsv file + """ + if args.verbose: + logging.info("\nFunction estimate_nbr_means") + logging.info("The length of the trajectory is " + + str(nbr_step_time_step[0])) + logging.info( + "The elapsed time between two steps is : " + + str(nbr_step_time_step[1]) + + " ps" + ) + logging.info("The output file is " + str(out_file)) + name_columns = [ + "Length_trajectory (frames)", + "Number_sub_trajectories", + "Time_steps (ps)", + "Number_frames_per_sub_trajectory", + "Start_trajectory (frames)", + "End_trajectory (frames)", + ] + time_step = nbr_step_time_step[1] + if nbr_step_time_step[2] is not None: + start_traj = nbr_step_time_step[2] + else: + start_traj = 0 + if nbr_step_time_step[3] is not None: + end_traj = nbr_step_time_step[3] + else: + end_traj = nbr_step_time_step[0] - 1 + if args.verbose: + logging.info( + "The first frame of the trajectory is the number " + + str(start_traj) + ) + logging.info("The first frame of the trajectory is the number " + + str(end_traj)) + len_traj = end_traj - start_traj + 1 + n_sub_traj = len_traj // nbr_frames_traj + if args.verbose: + logging.info("The estimated number of sub-trajectories is : " + + str(n_sub_traj)) + list_values = [ + str(len_traj), + str(n_sub_traj), + str(time_step), + str(nbr_frames_traj), + str(start_traj), + str(end_traj), + ] + tab_values = np.asarray([name_columns, list_values]) + np.savetxt(out_file, tab_values, delimiter="\t", fmt="%s") + if args.verbose: + logging.info("Save table in the file : " + str(out_file)) + logging.info("End estimate_nbr_sub_trajectories function") + + +if __name__ == "__main__": + args = parse_arguments() + if args.output_directory: + if args.output_directory[0].endswith("/"): + out_directory = args.output_directory[0] + else: + out_directory = args.output_directory[0] + "/" + else: + out_directory = "./" + if args.log_output: + log_dir = args.log_output[0].rsplit("/", 1)[0] + log_file = args.log_output[0] + if not os.path.exists(log_dir): + os.makedirs(log_dir) + else: + log_file = "estimate_nb_sub_trajectories.log" + if args.verbose: + if os.path.isfile(log_file): + os.remove(log_file) + if args.log_output: + logging.basicConfig( + filename=log_file, + format="%(levelname)s - %(message)s", + level=logging.INFO, + ) + else: + logging.basicConfig( + filename=log_file, + format="%(levelname)s - %(message)s", + level=logging.INFO, + ) + logging.info("verbose mode on") + nb_frames_traj = args.nb_frames + gro = "" + xtc = "" + if args.nbr_sub_traj: + list_nbr_sub_traj = [] + if args.verbose: + logging.info("Cut trajectory mode") + if args.gro_file and ".gro" in args.gro_file[0]: + gro = os.path.basename(args.gro_file[0]) + else: + if args.verbose: + logging.error("The entry is not a file or is not a .gro file") + sys.exit(1) + if args.xtc_file and ".xtc" in args.xtc_file[0]: + xtc = os.path.basename(args.xtc_file[0]) + else: + if args.verbose: + logging.error("The entry is not a file or is not a .xtc file") + sys.exit(1) + if ".tsv" in args.nbr_sub_traj[0]: + list_nbr_sub_traj = search_nbr_sub_traj(args.nbr_sub_traj[0]) + nb_sub_traj = list_nbr_sub_traj[1] + else: + nb_sub_traj = int(args.nbr_sub_traj[0]) + nb_steps_time_step = search_nbr_steps_time_step( + args.input_check[0]) + if args.start_traj and args.start_traj != "": + start_trajectory = int(args.start_traj) + else: + start_trajectory = 0 + if args.end_traj and args.end_traj != "": + end_trajectory = int(args.end_traj) + else: + end_trajectory = nb_steps_time_step[0] - 1 + len_trajectory = end_trajectory - start_trajectory + 1 + list_nbr_sub_traj = [ + len_trajectory, + nb_sub_traj, + nb_steps_time_step[1], + len_trajectory // nb_sub_traj, + start_trajectory, + end_trajectory, + ] + if nb_sub_traj >= (int(list_nbr_sub_traj[0]) // 2): + if args.verbose: + logging.error( + "The number of averages requested is greater than " + "half the trajectory size" + ) + print( + "Number of requested sub-trajectories too large compared " + "to the size of the trajectory" + ) + sys.exit(2) + if args.number_cpus: + nb_cpus = args.number_cpus + else: + nb_cpus = 2 + launch_cut_traj( + list_nbr_sub_traj, gro, xtc, out_directory, log_file, + args.group_output, nb_cpus + ) + else: + if args.start_traj and args.start_traj != "": + start_trajectory = int(args.start_traj) + else: + start_trajectory = None + if args.end_traj and args.end_traj != "": + end_trajectory = int(args.end_traj) + else: + end_trajectory = None + if args.verbose: + logging.info("Estimate number sub_trajectories mode") + output_file = args.output_file + nb_steps_time_step = list(search_nbr_steps_time_step( + args.input_check[0])) + nb_steps_time_step.append(start_trajectory) + nb_steps_time_step.append(end_trajectory) + output_file = out_directory + output_file + estimate_nbr_sub_trajectories(nb_steps_time_step, nb_frames_traj, + output_file)
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/PIP2.1_test_check.txt Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,26 @@ + :-) GROMACS - gmx check, 2022 (-: + +Executable: /usr/local/gromacs/bin/gmx +Data prefix: /usr/local/gromacs +Working dir: /home/aepetit/Documents/scripts/Stage-M2/wrapper/test-data +Command line: + gmx check -f PIP2.1_test.xtc + + Reading frame 0 time 0.000 +# Atoms 311580 +Precision 0.001 (nm) + Reading frame 1 time 10.000 Reading frame 2 time 20.000 Reading frame 3 time 30.000 Reading frame 4 time 40.000 Reading frame 5 time 50.000 Reading frame 6 time 60.000 Reading frame 7 time 70.000 Reading frame 8 time 80.000 Reading frame 9 time 90.000 Reading frame 10 time 100.000 Last frame 10 time 100.000 + + +Item #frames Timestep (ps) +Step 11 10 +Time 11 10 +Lambda 0 +Coords 11 10 +Velocities 0 +Forces 0 +Box 11 10 + +GROMACS reminds you: "Hangout In the Suburbs If You've Got the Guts" (Urban Dance Squad) + +Checking file PIP2.1_test.xtc
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/PIP2.1_test_traj_1.tabular Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,6 @@ +Time (ps) AQP1,P1,HLAT-RSFG (Angstroms) AQP1,P2,HLAT-RSFG (Angstroms) AQP1,P3,HLAT-RSFG (Angstroms) AQP1,P4,HLAT-RSFG (Angstroms) AQP2,P1,HLAT-RSFG (Angstroms) AQP2,P2,HLAT-RSFG (Angstroms) AQP2,P3,HLAT-RSFG (Angstroms) AQP2,P4,HLAT-RSFG (Angstroms) +Mean 13.63 12.925 13.377 13.798 13.419 13.147 13.068 13.402 +Std 0.028 0.176 0.586 0.14 0.258 0.331 0.119 0.113 +0.0 13.592798233032227 13.11292552947998 12.862468719482422 13.96076488494873 13.549939155578613 13.350756645202637 12.975724220275879 13.52564811706543 +10.0 13.659698486328125 12.690077781677246 13.071565628051758 13.814165115356445 13.057756423950195 13.409703254699707 12.99246883392334 13.426648139953613 +20.0 13.638374328613281 12.970786094665527 14.196215629577637 13.619296073913574 13.64818000793457 12.67961597442627 13.23588752746582 13.252913475036621
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/PIP2.1_test_traj_2.tabular Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,6 @@ +Time (ps) AQP1,P1,HLAT-RSFG (Angstroms) AQP1,P2,HLAT-RSFG (Angstroms) AQP1,P3,HLAT-RSFG (Angstroms) AQP1,P4,HLAT-RSFG (Angstroms) AQP2,P1,HLAT-RSFG (Angstroms) AQP2,P2,HLAT-RSFG (Angstroms) AQP2,P3,HLAT-RSFG (Angstroms) AQP2,P4,HLAT-RSFG (Angstroms) +Mean 13.616 12.988 13.014 13.523 13.115 13.316 13.357 13.381 +Std 0.146 0.275 0.056 0.354 0.102 0.224 0.183 0.379 +30.0 13.409908294677734 12.636972427368164 12.935920715332031 13.895562171936035 13.257441520690918 13.514164924621582 13.33935832977295 12.872748374938965 +40.0 13.700663566589355 13.30886459350586 13.064764022827148 13.626277923583984 13.06230640411377 13.431143760681152 13.589634895324707 13.487104415893555 +50.0 13.736593246459961 13.01927375793457 13.04196834564209 13.046476364135742 13.024452209472656 13.003536224365234 13.142778396606445 13.782355308532715
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/PIP2.1_test_traj_3.tabular Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,8 @@ +Time (ps) AQP1,P1,HLAT-RSFG (Angstroms) AQP1,P2,HLAT-RSFG (Angstroms) AQP1,P3,HLAT-RSFG (Angstroms) AQP1,P4,HLAT-RSFG (Angstroms) AQP2,P1,HLAT-RSFG (Angstroms) AQP2,P2,HLAT-RSFG (Angstroms) AQP2,P3,HLAT-RSFG (Angstroms) AQP2,P4,HLAT-RSFG (Angstroms) +Mean 13.563 12.911 13.158 13.416 13.148 13.083 13.498 13.451 +Std 0.252 0.253 0.372 0.081 0.551 0.324 0.222 0.165 +60.0 13.618790626525879 13.018404006958008 12.811575889587402 13.301225662231445 12.109633445739746 12.846515655517578 13.861187934875488 13.744926452636719 +70.0 13.661763191223145 12.746076583862305 13.560006141662598 13.544204711914062 13.41203498840332 13.181901931762695 13.379557609558105 13.279899597167969 +80.0 13.943700790405273 13.358064651489258 12.832847595214844 13.416825294494629 13.551321029663086 13.333117485046387 13.339651107788086 13.309863090515137 +90.0 13.204079627990723 12.662531852722168 13.659078598022461 13.447236061096191 13.070229530334473 13.468667030334473 13.645709991455078 13.437175750732422 +100.0 13.384292602539062 12.76912784576416 12.92572021484375 13.37130069732666 13.59439468383789 12.585389137268066 13.26440143585205 13.485139846801758
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/XIP3.1_from3CLL.1.A.gro Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,332375 @@ +Title +332372 + 21LEU N 1 7.405 8.305 3.338 -0.5412 0.4806 -0.2962 + 21LEU HT1 2 7.476 8.233 3.362 -1.1599 0.1234 0.5291 + 21LEU HT2 3 7.357 8.334 3.426 -0.3787 0.4605 -0.2006 + 21LEU HT3 4 7.459 8.385 3.299 2.2157 -0.0873 2.0825 + 21LEU CA 5 7.314 8.241 3.238 0.5138 0.3190 0.0302 + 21LEU HA 6 7.272 8.152 3.284 -0.6226 -0.6776 -2.7235 + 21LEU CB 7 7.208 8.351 3.194 -0.3817 -0.0910 0.5038 + 21LEU HB1 8 7.141 8.320 3.110 -0.9143 0.0126 0.8878 + 21LEU HB2 9 7.263 8.434 3.144 -2.5519 0.4020 -1.2438 + 21LEU CG 10 7.114 8.419 3.287 -0.3157 0.3704 -0.6110 + 21LEU HG 11 7.166 8.457 3.378 0.4385 -1.5247 -0.1988 + 21LEU CD1 12 7.030 8.530 3.215 -0.3505 -1.0693 -0.6415 + 21LEU HD11 13 6.960 8.487 3.140 -0.6483 0.7596 -1.4718 + 21LEU HD12 14 7.095 8.601 3.160 0.5623 0.3291 2.0841 + 21LEU HD13 15 6.975 8.586 3.293 -0.9813 -1.8150 -0.5426 + 21LEU CD2 16 7.011 8.307 3.309 -0.7733 -0.6476 -0.5208 + 21LEU HD21 17 6.918 8.357 3.346 -0.5527 -0.5505 -0.0839 + 21LEU HD22 18 7.033 8.243 3.397 1.8309 0.4304 -0.3161 + 21LEU HD23 19 6.977 8.245 3.224 -1.3685 -0.8438 -0.1480 + 21LEU C 20 7.389 8.194 3.118 -0.2759 1.0239 -0.1415 + 21LEU O 21 7.509 8.217 3.099 0.2593 0.5017 0.6437 + 22GLY N 22 7.325 8.125 3.021 0.2237 0.2942 0.4680 + 22GLY HN 23 7.233 8.086 3.014 0.7236 -0.6790 -1.1480 + 22GLY CA 24 7.388 8.082 2.897 -0.0521 0.0324 -0.2961 + 22GLY HA1 25 7.460 8.156 2.865 -0.4050 1.0616 1.1761 + 22GLY HA2 26 7.309 8.075 2.823 0.7204 -1.5648 -1.0060 + 22GLY C 27 7.455 7.956 2.894 0.2102 -0.0535 -0.3101 + 22GLY O 28 7.419 7.869 2.975 -0.3344 0.1247 0.5717 + 23LEU N 29 7.559 7.950 2.813 0.0881 0.5209 0.0357 + 23LEU HN 30 7.585 8.019 2.746 0.4522 1.1469 0.8091 + 23LEU CA 31 7.653 7.843 2.814 -0.1147 -0.4009 0.2146 + 23LEU HA 32 7.598 7.751 2.822 -0.9022 0.0058 -0.3665 + 23LEU CB 33 7.726 7.861 2.683 -0.2197 0.5875 0.1075 + 23LEU HB1 34 7.813 7.792 2.674 -1.4738 -0.9714 -0.6857 + 23LEU HB2 35 7.761 7.965 2.664 0.5958 0.2883 -0.0931 + 23LEU CG 36 7.637 7.824 2.562 -0.0352 -0.7346 -0.0140 + 23LEU HG 37 7.529 7.844 2.580 0.1694 -1.9753 3.1673 + 23LEU CD1 38 7.687 7.913 2.441 -0.1874 0.1371 0.1526 + 23LEU HD11 39 7.643 7.874 2.347 -0.5155 -1.1915 0.8327 + 23LEU HD12 40 7.796 7.918 2.423 -0.4935 0.5070 -1.7794 + 23LEU HD13 41 7.647 8.017 2.439 2.0966 1.1090 -3.5259 + 23LEU CD2 42 7.644 7.670 2.531 -0.7705 -0.6303 0.1899 + 23LEU HD21 43 7.749 7.655 2.498 -0.5246 -1.4814 1.3183 + 23LEU HD22 44 7.576 7.647 2.446 -0.5999 1.3204 -0.5459 + 23LEU HD23 45 7.620 7.610 2.621 3.7840 -1.0440 1.3826 + 23LEU C 46 7.754 7.830 2.931 -0.5665 -0.2450 -0.4930 + 23LEU O 47 7.815 7.730 2.962 -0.3734 -0.1733 -0.3514 + 24GLU N 48 7.771 7.949 3.003 0.1599 0.1256 0.4392 + 24GLU HN 49 7.717 8.020 2.958 -0.6968 0.4173 1.8540 + 24GLU CA 50 7.871 7.970 3.115 -0.3418 -0.1350 0.0070 + 24GLU HA 51 7.965 7.941 3.071 -0.1232 1.1902 -0.4407 + 24GLU CB 52 7.893 8.121 3.167 0.4507 0.1662 0.4360 + 24GLU HB1 53 7.957 8.121 3.258 1.9669 -1.0829 -0.5632 + 24GLU HB2 54 7.790 8.153 3.193 0.1040 -1.4329 1.1083 + 24GLU CG 55 7.973 8.207 3.055 0.1536 0.1861 0.1720 + 24GLU HG1 56 7.923 8.215 2.956 1.7265 2.2584 -0.5214 + 24GLU HG2 57 8.074 8.164 3.033 0.0827 0.6448 -1.0985 + 24GLU CD 58 8.002 8.342 3.114 0.6337 -0.1051 0.5598 + 24GLU OE1 59 8.119 8.356 3.161 0.2475 -0.4512 -0.0790 + 24GLU OE2 60 7.911 8.429 3.114 -0.0118 0.3270 0.0583 + 24GLU C 61 7.851 7.880 3.237 -0.3736 0.0621 -0.2871 + 24GLU O 62 7.738 7.862 3.279 -0.0173 -0.4379 -0.2619 + 25ASP N 63 7.955 7.819 3.301 0.2105 -0.2829 -0.1721 + 25ASP HN 64 8.045 7.839 3.263 0.4582 0.4351 0.7562 + 25ASP CA 65 7.948 7.703 3.387 -0.7238 0.2547 -0.6482 + 25ASP HA 66 7.862 7.644 3.359 -1.6682 0.2898 1.8775 + 25ASP CB 67 8.085 7.631 3.391 0.1696 0.5355 -0.5791 + 25ASP HB1 68 8.057 7.547 3.458 -2.2370 1.1145 -0.7596 + 25ASP HB2 69 8.169 7.690 3.434 0.0836 -0.9538 1.8406 + 25ASP CG 70 8.117 7.572 3.258 -0.3049 -0.0917 0.4485 + 25ASP OD1 71 8.240 7.564 3.223 -0.0245 0.3208 0.2067 + 25ASP OD2 72 8.019 7.515 3.194 0.1628 0.3850 -0.2993 + 25ASP C 73 7.904 7.752 3.525 -0.2359 0.5001 -0.0274 + 25ASP O 74 7.960 7.841 3.580 -0.2262 0.0645 -0.4194 + 26LEU N 75 7.803 7.687 3.586 -0.3942 -0.5391 0.0757 + 26LEU HN 76 7.738 7.625 3.544 -1.6468 -1.0275 2.5229 + 26LEU CA 77 7.762 7.715 3.726 0.0090 0.4131 0.1093 + 26LEU HA 78 7.815 7.800 3.765 0.7593 0.1573 -0.3292 + 26LEU CB 79 7.614 7.736 3.735 0.3894 -1.0722 0.5028 + 26LEU HB1 80 7.567 7.743 3.835 -0.7613 1.1387 -0.1160 + 26LEU HB2 81 7.570 7.653 3.676 0.3192 0.8743 -2.4336 + 26LEU CG 82 7.573 7.863 3.665 0.0351 0.1904 0.7007 + 26LEU HG 83 7.613 7.845 3.563 -1.9333 0.5587 -0.1799 + 26LEU CD1 84 7.418 7.884 3.665 -0.5418 0.1326 0.9001 + 26LEU HD11 85 7.385 7.778 3.651 0.3476 -0.0311 -0.0463 + 26LEU HD12 86 7.393 7.947 3.576 0.5704 1.5431 1.5464 + 26LEU HD13 87 7.384 7.911 3.767 -2.0263 -0.8260 0.6971 + 26LEU CD2 88 7.638 7.986 3.722 0.0469 0.5123 0.0510 + 26LEU HD21 89 7.749 7.989 3.715 -0.0573 1.1360 -2.3440 + 26LEU HD22 90 7.615 8.011 3.828 0.8447 1.4230 0.0307 + 26LEU HD23 91 7.598 8.067 3.657 0.9041 1.1992 0.3542 + 26LEU C 92 7.790 7.595 3.821 0.3490 0.0500 0.3289 + 26LEU O 93 7.731 7.567 3.925 0.7443 -0.3153 -0.5781 + 27LEU N 94 7.888 7.503 3.779 0.0170 -0.0897 -0.1870 + 27LEU HN 95 7.912 7.517 3.683 -1.4003 0.5966 -0.4758 + 27LEU CA 96 7.936 7.388 3.850 0.3375 0.3784 0.4978 + 27LEU HA 97 7.851 7.327 3.879 0.3656 0.0943 -0.0131 + 27LEU CB 98 8.028 7.297 3.771 0.0682 -0.0208 0.3234 + 27LEU HB1 99 8.051 7.206 3.830 1.8703 0.3246 0.2247 + 27LEU HB2 100 8.122 7.352 3.747 0.3976 -0.3291 0.8996 + 27LEU CG 101 7.979 7.243 3.635 0.1628 -0.5261 -0.1298 + 27LEU HG 102 7.955 7.336 3.579 0.0606 0.8532 2.1073 + 27LEU CD1 103 8.092 7.169 3.559 0.9288 -0.2270 -0.3064 + 27LEU HD11 104 8.190 7.220 3.567 -0.4086 2.5781 -0.4619 + 27LEU HD12 105 8.067 7.146 3.453 -1.2466 -2.3489 0.5732 + 27LEU HD13 106 8.095 7.067 3.604 -2.1405 -1.1332 -1.8549 + 27LEU CD2 107 7.861 7.152 3.656 -0.0620 0.2985 -0.0288 + 27LEU HD21 108 7.892 7.063 3.715 -0.3424 0.4146 0.2950 + 27LEU HD22 109 7.826 7.114 3.558 -1.7103 3.5008 -0.8229 + 27LEU HD23 110 7.778 7.201 3.711 1.5080 0.4442 2.3412 + 27LEU C 111 8.007 7.425 3.977 -0.1067 0.6846 -0.1078 + 27LEU O 112 7.976 7.375 4.084 -0.1618 0.5688 0.3448 + 28SER N 113 8.098 7.523 3.980 0.0957 0.5449 0.2828 + 28SER HN 114 8.124 7.568 3.895 1.2418 1.0379 0.8750 + 28SER CA 115 8.145 7.587 4.104 0.3139 -0.7427 0.4319 + 28SER HA 116 8.182 7.508 4.168 0.2511 -1.6062 -0.5648 + 28SER CB 117 8.273 7.659 4.064 -0.0933 0.2517 -0.3391 + 28SER HB1 118 8.257 7.719 3.972 1.5366 0.2170 -0.6802 + 28SER HB2 119 8.349 7.582 4.037 -0.7234 -0.6257 0.3012 + 28SER OG 120 8.331 7.736 4.173 0.0819 0.2716 0.5082 + 28SER HG1 121 8.304 7.828 4.165 -0.0467 0.1113 -1.4926 + 28SER C 122 8.057 7.656 4.204 0.4289 -0.0713 0.6522 + 28SER O 123 8.065 7.633 4.328 -0.5262 0.1945 0.2112 + 29LEU N 124 7.955 7.730 4.154 -0.2403 -0.2814 -0.0164 + 29LEU HN 125 7.956 7.738 4.054 0.3314 -0.3389 -0.0195 + 29LEU CA 126 7.843 7.781 4.224 -0.7136 -0.1862 0.9146 + 29LEU HA 127 7.877 7.846 4.303 -0.4843 0.3664 0.3628 + 29LEU CB 128 7.751 7.864 4.133 -0.4039 -0.5577 -0.3772 + 29LEU HB1 129 7.726 7.799 4.047 -0.2183 -3.2875 1.4957 + 29LEU HB2 130 7.817 7.940 4.087 2.1734 -1.6212 1.3289 + 29LEU CG 131 7.627 7.931 4.181 -0.2514 0.2665 -0.6398 + 29LEU HG 132 7.561 7.859 4.233 -0.6912 1.2594 0.2209 + 29LEU CD1 133 7.667 8.042 4.281 -0.0039 -0.4059 0.1617 + 29LEU HD11 134 7.574 8.091 4.319 -0.0411 -0.7307 0.4942 + 29LEU HD12 135 7.723 8.121 4.228 2.3890 -2.4516 -0.5398 + 29LEU HD13 136 7.735 8.009 4.363 -1.3039 0.1879 1.5274 + 29LEU CD2 137 7.542 7.986 4.074 0.3794 -0.4110 0.2211 + 29LEU HD21 138 7.465 8.047 4.126 0.6325 -1.1625 1.5089 + 29LEU HD22 139 7.506 7.904 4.008 0.5610 -0.4840 0.2127 + 29LEU HD23 140 7.600 8.060 4.014 -1.2466 0.5685 -0.2285 + 29LEU C 141 7.754 7.674 4.280 -0.2699 0.2269 -0.6494 + 29LEU O 142 7.700 7.681 4.389 -0.1094 -0.5297 -0.2072 + 30THR N 143 7.737 7.554 4.210 -0.3907 -0.2841 0.7241 + 30THR HN 144 7.768 7.554 4.115 -0.0024 -1.2358 0.8445 + 30THR CA 145 7.667 7.432 4.255 -0.1319 -0.7206 0.1226 + 30THR HA 146 7.571 7.470 4.287 -0.1015 1.1153 -1.7216 + 30THR CB 147 7.637 7.339 4.145 0.0893 0.5222 0.2733 + 30THR HB 148 7.730 7.297 4.101 0.9773 0.6347 1.9611 + 30THR OG1 149 7.570 7.401 4.040 -0.2630 0.3243 -0.3083 + 30THR HG1 150 7.633 7.457 3.995 -0.4340 0.1751 -0.7355 + 30THR CG2 151 7.549 7.219 4.191 -0.3579 0.0559 -0.7505 + 30THR HG21 152 7.588 7.142 4.261 -1.2918 1.1431 1.0432 + 30THR HG22 153 7.520 7.161 4.101 1.0859 -0.9887 -0.5971 + 30THR HG23 154 7.455 7.255 4.237 -2.0351 -1.1868 -3.0044 + 30THR C 155 7.738 7.369 4.374 -0.1612 -0.3924 0.0801 + 30THR O 156 7.684 7.314 4.474 -0.0293 -0.2785 -0.1098 + 31VAL N 157 7.872 7.372 4.377 -0.4363 0.1810 0.0647 + 31VAL HN 158 7.924 7.400 4.296 2.0204 -1.0009 1.1306 + 31VAL CA 159 7.954 7.330 4.487 0.5354 -0.8273 -0.3761 + 31VAL HA 160 7.912 7.240 4.528 1.7759 -1.5870 -0.7436 + 31VAL CB 161 8.098 7.302 4.447 1.0504 0.4371 0.2984 + 31VAL HB 162 8.132 7.381 4.376 0.9234 -1.8659 -2.5217 + 31VAL CG1 163 8.201 7.296 4.560 -0.7287 0.2482 0.1646 + 31VAL HG11 164 8.178 7.216 4.632 -1.4834 -0.4039 -0.7716 + 31VAL HG12 165 8.201 7.392 4.615 -1.2642 1.2186 -1.4543 + 31VAL HG13 166 8.304 7.279 4.521 -0.5170 -0.3049 0.9480 + 31VAL CG2 167 8.099 7.171 4.362 0.4797 -0.3694 0.5452 + 31VAL HG21 168 8.198 7.170 4.312 0.9098 0.7215 1.3503 + 31VAL HG22 169 8.019 7.180 4.285 0.6408 1.7498 0.5670 + 31VAL HG23 170 8.082 7.075 4.415 1.6736 -2.2599 -2.2207 + 31VAL C 171 7.940 7.421 4.609 -0.1962 0.6174 -0.1433 + 31VAL O 172 7.915 7.379 4.718 -0.4853 0.3175 0.3943 + 32TRP N 173 7.947 7.554 4.593 0.0493 -0.2437 0.1764 + 32TRP HN 174 7.986 7.576 4.504 -1.9687 1.1901 -0.3988 + 32TRP CA 175 7.925 7.650 4.704 0.4021 -0.5932 -0.3061 + 32TRP HA 176 7.991 7.616 4.782 -0.1887 -0.0010 0.4704 + 32TRP CB 177 7.955 7.796 4.663 -0.0282 -0.4746 0.8365 + 32TRP HB1 178 7.901 7.874 4.721 0.3300 0.2357 0.2455 + 32TRP HB2 179 7.916 7.813 4.560 1.0007 2.2325 0.8130 + 32TRP CG 180 8.097 7.830 4.660 -0.3981 0.3973 0.4280 + 32TRP CD1 181 8.173 7.863 4.554 0.2553 -0.5929 0.0037 + 32TRP HD1 182 8.136 7.849 4.454 -0.1403 -1.0494 0.2088 + 32TRP NE1 183 8.303 7.899 4.596 0.3321 -0.8728 -0.2694 + 32TRP HE1 184 8.377 7.913 4.534 1.3847 -0.0108 1.1102 + 32TRP CE2 185 8.306 7.898 4.730 -0.3713 0.1268 0.2750 + 32TRP CD2 186 8.177 7.861 4.781 0.2785 -0.2128 0.3961 + 32TRP CE3 187 8.147 7.852 4.912 -0.7971 -0.5497 -0.2728 + 32TRP HE3 188 8.063 7.802 4.956 -3.3367 1.3661 -2.6191 + 32TRP CZ3 189 8.249 7.895 4.998 0.2611 -0.4250 -0.1969 + 32TRP HZ3 190 8.223 7.902 5.102 -3.8458 2.2822 -1.1874 + 32TRP CZ2 191 8.408 7.932 4.818 -0.1303 0.5243 0.1757 + 32TRP HZ2 192 8.507 7.965 4.789 -0.2706 0.5445 -0.2872 + 32TRP CH2 193 8.375 7.932 4.953 -0.0747 -0.6016 -0.0893 + 32TRP HH2 194 8.449 7.947 5.030 0.9429 -1.8436 -0.7823 + 32TRP C 195 7.784 7.648 4.759 0.1739 0.1367 -0.0451 + 32TRP O 196 7.757 7.658 4.879 -0.5846 0.2690 -0.1309 + 33ARG N 197 7.685 7.638 4.670 -0.1819 0.2836 0.1301 + 33ARG HN 198 7.698 7.642 4.571 -1.4350 2.3583 0.0020 + 33ARG CA 199 7.542 7.633 4.706 -0.1081 -0.5519 -0.5177 + 33ARG HA 200 7.531 7.716 4.775 2.1749 -0.4521 -0.1957 + 33ARG CB 201 7.440 7.642 4.590 -0.0524 -0.6591 -0.4670 + 33ARG HB1 202 7.491 7.710 4.519 -0.5862 0.6106 0.3269 + 33ARG HB2 203 7.354 7.704 4.624 -0.1168 -0.5771 -0.7809 + 33ARG CG 204 7.381 7.513 4.523 0.3307 0.1159 0.0428 + 33ARG HG1 205 7.343 7.440 4.598 -1.2169 0.9525 0.1103 + 33ARG HG2 206 7.467 7.459 4.477 1.3396 0.9120 0.9345 + 33ARG CD 207 7.272 7.548 4.417 -0.1971 -0.1957 -0.2087 + 33ARG HD1 208 7.323 7.597 4.332 -2.5549 -0.6800 -2.0004 + 33ARG HD2 209 7.195 7.621 4.451 -1.0109 -0.3420 -1.6577 + 33ARG NE 210 7.216 7.420 4.370 -0.4721 0.3626 -0.4344 + 33ARG HE 211 7.247 7.335 4.413 -0.1606 0.7489 0.1174 + 33ARG CZ 212 7.134 7.404 4.269 -0.1293 -0.3020 -0.3152 + 33ARG NH1 213 7.102 7.283 4.231 -0.0506 0.5566 0.1423 + 33ARG HH11 214 7.157 7.212 4.276 1.4543 -0.3583 -2.8519 + 33ARG HH12 215 7.045 7.263 4.152 2.6129 1.4962 -2.1804 + 33ARG NH2 216 7.074 7.506 4.220 0.0593 0.0448 -0.0809 + 33ARG HH21 217 7.073 7.591 4.273 0.0860 -0.5752 0.9341 + 33ARG HH22 218 6.991 7.487 4.168 0.9024 -0.1016 -1.4092 + 33ARG C 219 7.511 7.514 4.792 -0.2045 1.1034 0.0184 + 33ARG O 220 7.441 7.527 4.894 -0.3220 0.0606 0.4444 + 34ALA N 221 7.564 7.393 4.758 -0.4485 0.6757 0.0368 + 34ALA HN 222 7.631 7.381 4.686 1.0048 2.5939 0.9777 + 34ALA CA 223 7.543 7.271 4.834 -0.2970 -0.4138 -0.1949 + 34ALA HA 224 7.439 7.262 4.861 0.5048 -0.9597 3.2250 + 34ALA CB 225 7.587 7.147 4.758 -0.1189 0.0929 0.3134 + 34ALA HB1 226 7.695 7.152 4.733 0.0397 -0.6397 0.8260 + 34ALA HB2 227 7.532 7.126 4.664 -0.6360 1.2803 0.3248 + 34ALA HB3 228 7.574 7.054 4.818 0.3312 -0.3164 -0.2176 + 34ALA C 229 7.619 7.291 4.968 0.2390 0.4106 -0.0575 + 34ALA O 230 7.575 7.247 5.070 -0.5293 -0.4580 -0.1766 + 35SER N 231 7.732 7.363 4.963 -0.5163 0.1602 0.0002 + 35SER HN 232 7.774 7.396 4.878 0.0213 -0.3730 0.0491 + 35SER CA 233 7.807 7.395 5.087 -0.7553 -0.5346 0.1285 + 35SER HA 234 7.825 7.305 5.143 3.6342 0.0167 -0.0838 + 35SER CB 235 7.948 7.447 5.050 0.0911 -0.2377 -0.3470 + 35SER HB1 236 8.007 7.476 5.141 -1.6446 -1.1516 1.1343 + 35SER HB2 237 7.939 7.538 4.988 -4.1759 0.3275 0.8205 + 35SER OG 238 8.020 7.354 4.969 0.2720 0.2944 -0.4551 + 35SER HG1 239 7.976 7.356 4.884 0.7952 -0.4189 -0.7504 + 35SER C 240 7.734 7.475 5.188 -1.0006 -0.0513 -0.0709 + 35SER O 241 7.728 7.433 5.306 0.5886 -0.0544 0.8599 + 36VAL N 242 7.678 7.585 5.142 -0.4092 0.3342 0.2545 + 36VAL HN 243 7.704 7.616 5.051 3.0446 -1.6773 0.4079 + 36VAL CA 244 7.602 7.684 5.220 0.6388 0.0390 0.2457 + 36VAL HA 245 7.663 7.727 5.298 -1.4766 0.1489 1.9171 + 36VAL CB 246 7.563 7.804 5.141 0.0625 0.0117 0.3044 + 36VAL HB 247 7.519 7.765 5.046 2.7440 -2.5875 -0.0171 + 36VAL CG1 248 7.468 7.892 5.216 -0.0707 0.0034 0.3167 + 36VAL HG11 249 7.502 7.918 5.319 -0.0785 -1.7875 0.8123 + 36VAL HG12 250 7.366 7.852 5.233 -0.2530 1.1961 2.3570 + 36VAL HG13 251 7.460 7.993 5.170 2.2538 -0.1782 -0.6719 + 36VAL CG2 252 7.698 7.877 5.113 0.1734 0.5852 -0.2736 + 36VAL HG21 253 7.758 7.899 5.204 1.0921 0.2471 -0.7873 + 36VAL HG22 254 7.663 7.977 5.079 0.4479 1.2145 1.1960 + 36VAL HG23 255 7.754 7.841 5.025 -2.6848 -2.1265 -1.1688 + 36VAL C 256 7.482 7.616 5.294 -0.1665 0.0193 -0.3782 + 36VAL O 257 7.466 7.632 5.415 -0.1775 -0.1773 0.6388 + 37ALA N 258 7.405 7.540 5.221 -0.0820 0.8950 -0.2041 + 37ALA HN 259 7.422 7.530 5.124 1.7717 -0.1233 0.1800 + 37ALA CA 260 7.305 7.460 5.272 0.4287 0.4398 -0.2453 + 37ALA HA 261 7.233 7.525 5.319 0.9111 0.2455 0.7948 + 37ALA CB 262 7.250 7.366 5.158 -0.4073 0.8609 -0.0618 + 37ALA HB1 263 7.325 7.298 5.112 -1.2153 -1.0195 1.2247 + 37ALA HB2 264 7.201 7.432 5.084 -2.8371 0.3607 0.9884 + 37ALA HB3 265 7.174 7.298 5.204 0.7824 -0.3507 0.1832 + 37ALA C 266 7.354 7.366 5.392 -0.3222 0.4886 0.1007 + 37ALA O 267 7.290 7.357 5.497 -0.3506 0.4625 -0.1679 + 38GLU N 268 7.461 7.286 5.365 -0.7677 -0.1337 -0.2344 + 38GLU HN 269 7.499 7.279 5.274 0.9052 -2.4600 0.5343 + 38GLU CA 270 7.520 7.198 5.465 0.0988 0.0749 -0.1321 + 38GLU HA 271 7.439 7.134 5.495 0.1257 -0.7418 -1.6932 + 38GLU CB 272 7.620 7.104 5.403 0.5486 -0.0961 0.6875 + 38GLU HB1 273 7.658 7.040 5.486 0.8333 1.2877 1.6454 + 38GLU HB2 274 7.704 7.159 5.356 -0.8261 0.0950 -1.6894 + 38GLU CG 275 7.548 7.007 5.301 0.4098 -0.3472 0.4156 + 38GLU HG1 276 7.628 6.948 5.252 0.4636 0.2888 -0.2800 + 38GLU HG2 277 7.497 7.073 5.228 -1.7744 -0.2130 1.9696 + 38GLU CD 278 7.434 6.918 5.356 0.5577 -0.3132 -0.2200 + 38GLU OE1 279 7.409 6.920 5.479 -0.0825 0.1361 0.1118 + 38GLU OE2 280 7.365 6.851 5.275 -0.5822 0.0910 0.3040 + 38GLU C 281 7.569 7.268 5.591 0.1807 0.3951 -0.5893 + 38GLU O 282 7.533 7.229 5.698 -0.3787 -0.2888 -0.1181 + 39LEU N 283 7.640 7.386 5.581 0.1315 0.3445 -0.0390 + 39LEU HN 284 7.671 7.423 5.494 -0.3492 -2.6494 -1.6327 + 39LEU CA 285 7.673 7.477 5.693 0.5305 -0.2107 -0.0474 + 39LEU HA 286 7.720 7.417 5.769 -2.4609 -1.2437 1.1101 + 39LEU CB 287 7.778 7.575 5.641 0.7164 -0.5261 -0.8807 + 39LEU HB1 288 7.753 7.602 5.536 -1.6080 0.9953 -0.0121 + 39LEU HB2 289 7.869 7.512 5.632 0.5711 -0.7587 -0.7494 + 39LEU CG 290 7.803 7.704 5.728 -0.1865 -0.1855 -0.0735 + 39LEU HG 291 7.773 7.674 5.831 -1.0673 -2.0951 -0.8299 + 39LEU CD1 292 7.951 7.747 5.742 -0.3233 -0.6434 0.3428 + 39LEU HD11 293 8.008 7.775 5.651 2.2502 -1.2389 1.6860 + 39LEU HD12 294 8.020 7.684 5.801 0.1493 0.4869 1.0259 + 39LEU HD13 295 7.945 7.844 5.796 2.0742 0.9199 -1.9723 + 39LEU CD2 296 7.717 7.828 5.677 -0.0799 -0.6440 -0.5264 + 39LEU HD21 297 7.624 7.781 5.640 0.7473 -1.9491 -0.9880 + 39LEU HD22 298 7.766 7.888 5.598 -0.0557 -0.8203 -0.6432 + 39LEU HD23 299 7.684 7.899 5.757 0.8882 -1.7863 0.9331 + 39LEU C 300 7.551 7.535 5.762 -0.2412 -0.0688 0.0352 + 39LEU O 301 7.548 7.537 5.885 0.0314 -0.5332 0.6270 + 40LEU N 302 7.448 7.590 5.699 0.3748 0.3235 -0.2201 + 40LEU HN 303 7.449 7.601 5.600 -2.1629 -0.7586 -0.4397 + 40LEU CA 304 7.323 7.631 5.759 -0.1016 0.2804 0.0237 + 40LEU HA 305 7.327 7.716 5.826 0.1210 -0.7695 1.3964 + 40LEU CB 306 7.225 7.706 5.658 -0.0670 -0.1412 -1.0301 + 40LEU HB1 307 7.132 7.736 5.711 0.6611 1.1374 -0.4185 + 40LEU HB2 308 7.206 7.638 5.572 -1.0584 -1.2596 0.0285 + 40LEU CG 309 7.272 7.843 5.607 -0.2327 0.1392 -0.0934 + 40LEU HG 310 7.364 7.833 5.546 -0.6017 0.6030 -0.7469 + 40LEU CD1 311 7.167 7.896 5.511 -0.3779 -0.1624 -0.1316 + 40LEU HD11 312 7.196 7.996 5.471 0.7387 -1.2173 -2.0923 + 40LEU HD12 313 7.062 7.902 5.547 0.1340 -0.6955 1.5432 + 40LEU HD13 314 7.150 7.833 5.421 0.5990 -2.5064 1.2320 + 40LEU CD2 315 7.317 7.944 5.722 -0.1708 0.2900 0.3045 + 40LEU HD21 316 7.346 8.043 5.681 0.6861 0.2339 0.7476 + 40LEU HD22 317 7.406 7.908 5.778 0.1263 0.3269 -0.1375 + 40LEU HD23 318 7.238 7.960 5.798 -0.5411 1.9811 -0.3893 + 40LEU C 319 7.247 7.523 5.837 0.3933 0.5075 -0.4467 + 40LEU O 320 7.204 7.548 5.954 0.1677 -0.3852 0.4423 + 41GLY N 321 7.220 7.406 5.775 0.9853 -0.1389 -0.2781 + 41GLY HN 322 7.231 7.394 5.677 1.1001 -0.2194 -0.2547 + 41GLY CA 323 7.157 7.290 5.845 0.4271 0.5538 0.7632 + 41GLY HA1 324 7.149 7.206 5.778 -2.6323 0.0166 1.6474 + 41GLY HA2 325 7.066 7.322 5.894 1.0447 0.3417 2.1204 + 41GLY C 326 7.233 7.240 5.959 0.2033 0.2971 0.2958 + 41GLY O 327 7.170 7.213 6.066 -0.3730 0.0941 0.6231 + 42THR N 328 7.363 7.226 5.940 -0.4998 -0.0468 0.8146 + 42THR HN 329 7.408 7.252 5.854 0.3278 0.8289 1.4836 + 42THR CA 330 7.447 7.181 6.043 0.3895 -1.0270 0.0819 + 42THR HA 331 7.412 7.089 6.086 -1.6185 -0.0702 0.5958 + 42THR CB 332 7.595 7.155 6.007 0.0398 -0.9394 -0.8137 + 42THR HB 333 7.645 7.244 5.964 -0.0764 -0.0586 0.7815 + 42THR OG1 334 7.602 7.043 5.921 0.5408 0.0376 -0.1641 + 42THR HG1 335 7.564 7.075 5.838 0.1162 -1.1530 -0.4522 + 42THR CG2 336 7.664 7.115 6.135 0.0119 0.0121 -0.4973 + 42THR HG21 337 7.607 7.035 6.188 -0.5940 1.9000 1.8816 + 42THR HG22 338 7.690 7.191 6.212 -2.2865 -1.5536 2.0014 + 42THR HG23 339 7.760 7.061 6.120 0.7882 0.9537 0.9014 + 42THR C 340 7.444 7.277 6.170 0.2850 -0.5743 -0.1046 + 42THR O 341 7.435 7.225 6.281 -0.2780 -0.0867 0.5117 + 43ALA N 342 7.444 7.409 6.150 0.7883 0.6030 -0.7716 + 43ALA HN 343 7.436 7.451 6.060 0.5305 2.8682 0.2399 + 43ALA CA 344 7.424 7.514 6.248 -0.4478 -0.4661 -0.2221 + 43ALA HA 345 7.492 7.498 6.331 1.2430 0.4994 -1.3560 + 43ALA CB 346 7.450 7.655 6.189 -0.2205 -0.2767 0.7967 + 43ALA HB1 347 7.401 7.674 6.091 0.5964 2.8580 0.8911 + 43ALA HB2 348 7.560 7.665 6.174 -0.1780 0.4873 1.5560 + 43ALA HB3 349 7.416 7.739 6.253 1.5028 1.2372 -0.1710 + 43ALA C 350 7.293 7.510 6.314 -0.2979 0.0570 -0.3223 + 43ALA O 351 7.292 7.523 6.436 -0.0185 -0.8091 -0.1172 + 44VAL N 352 7.179 7.485 6.247 -0.2924 0.4167 -0.1915 + 44VAL HN 353 7.163 7.504 6.150 0.2543 0.5837 -0.2566 + 44VAL CA 354 7.061 7.438 6.317 0.3249 -0.6820 0.6470 + 44VAL HA 355 7.042 7.509 6.396 -1.0693 -0.1910 -0.1090 + 44VAL CB 356 6.948 7.443 6.212 0.4035 0.1035 -0.6317 + 44VAL HB 357 6.952 7.358 6.139 0.3356 -1.3586 0.9948 + 44VAL CG1 358 6.802 7.410 6.279 -0.2627 -0.3838 -0.5075 + 44VAL HG11 359 6.790 7.483 6.362 1.4454 -0.4605 -0.1670 + 44VAL HG12 360 6.793 7.305 6.314 -2.4802 0.3373 1.3543 + 44VAL HG13 361 6.722 7.423 6.203 -1.1038 -1.0396 0.2266 + 44VAL CG2 362 6.924 7.580 6.142 -0.3745 -0.4729 1.1673 + 44VAL HG21 363 6.873 7.564 6.045 3.0769 0.1551 -0.9360 + 44VAL HG22 364 7.018 7.631 6.111 -0.0020 -1.3290 0.8483 + 44VAL HG23 365 6.858 7.640 6.208 -2.3463 -2.2671 0.9348 + 44VAL C 366 7.061 7.306 6.393 -0.1943 0.3576 -0.4865 + 44VAL O 367 7.021 7.290 6.508 -0.2679 0.7173 -0.7304 + 45LEU N 368 7.116 7.197 6.333 0.0387 -0.4063 0.1470 + 45LEU HN 369 7.147 7.207 6.239 -1.6551 0.3481 -0.3773 + 45LEU CA 370 7.134 7.065 6.397 -0.3106 0.1053 -0.3667 + 45LEU HA 371 7.037 7.018 6.410 0.5381 -1.6071 -0.0870 + 45LEU CB 372 7.196 6.970 6.283 -0.5647 -0.1529 -0.1325 + 45LEU HB1 373 7.295 7.017 6.263 -0.8752 0.6984 0.2911 + 45LEU HB2 374 7.116 6.961 6.206 -2.4904 -2.5005 1.9979 + 45LEU CG 375 7.237 6.828 6.335 0.1263 -0.4764 -0.3394 + 45LEU HG 376 7.266 6.818 6.442 0.6502 0.4001 -0.3891 + 45LEU CD1 377 7.104 6.736 6.330 0.2374 -0.3884 -0.4353 + 45LEU HD11 378 7.041 6.748 6.239 -2.0160 0.5638 1.1293 + 45LEU HD12 379 7.042 6.772 6.415 -0.3248 -1.6393 -0.2927 + 45LEU HD13 380 7.130 6.631 6.355 0.5218 -0.2829 -0.2834 + 45LEU CD2 381 7.356 6.774 6.247 -0.5222 -0.1176 0.0273 + 45LEU HD21 382 7.439 6.846 6.263 0.6052 -1.3280 -0.2617 + 45LEU HD22 383 7.316 6.766 6.144 -0.3408 -1.9915 0.0689 + 45LEU HD23 384 7.391 6.674 6.279 -3.4697 -1.2886 -0.1121 + 45LEU C 385 7.207 7.061 6.533 0.2299 -1.1627 -0.8770 + 45LEU O 386 7.173 6.993 6.634 0.0031 -0.1061 -0.4730 + 46VAL N 387 7.326 7.133 6.540 0.3473 0.3257 -0.5512 + 46VAL HN 388 7.360 7.157 6.449 -0.8595 -2.6446 -1.9353 + 46VAL CA 389 7.397 7.151 6.669 0.0072 0.1140 -0.6763 + 46VAL HA 390 7.425 7.056 6.712 2.0876 1.2369 0.6053 + 46VAL CB 391 7.526 7.219 6.664 0.6891 -0.5926 0.0229 + 46VAL HB 392 7.506 7.317 6.616 1.9868 -0.0541 0.5353 + 46VAL CG1 393 7.603 7.248 6.795 -0.1646 0.5135 0.0506 + 46VAL HG11 394 7.542 7.314 6.861 -1.7525 -0.1629 -0.6960 + 46VAL HG12 395 7.700 7.295 6.767 0.6478 -0.0482 1.8006 + 46VAL HG13 396 7.620 7.153 6.848 2.5920 2.5447 3.1946 + 46VAL CG2 397 7.622 7.145 6.560 0.2894 -0.5322 -0.1011 + 46VAL HG21 398 7.586 7.134 6.456 1.2254 3.1046 -0.9563 + 46VAL HG22 399 7.637 7.040 6.592 1.7810 0.2777 2.0634 + 46VAL HG23 400 7.720 7.196 6.547 -0.6798 0.6689 -4.1796 + 46VAL C 401 7.308 7.220 6.771 0.3765 0.3498 0.0887 + 46VAL O 402 7.286 7.187 6.887 0.0493 0.1163 0.3936 + 47PHE N 403 7.252 7.334 6.721 -0.0546 -0.2543 -0.1689 + 47PHE HN 404 7.271 7.366 6.628 -2.9810 0.1015 -0.7456 + 47PHE CA 405 7.178 7.429 6.799 -0.1056 0.1554 0.1934 + 47PHE HA 406 7.240 7.469 6.877 1.1436 0.2850 -0.8274 + 47PHE CB 407 7.127 7.551 6.716 0.6302 -0.0420 0.5788 + 47PHE HB1 408 7.058 7.526 6.633 0.2686 1.1337 0.5051 + 47PHE HB2 409 7.214 7.599 6.668 1.6859 1.2238 3.4945 + 47PHE CG 410 7.044 7.655 6.793 -0.2208 -0.0945 0.5020 + 47PHE CD1 411 6.919 7.694 6.752 0.3724 -0.0218 -1.1793 + 47PHE HD1 412 6.890 7.653 6.656 -1.8205 -0.4579 -0.3786 + 47PHE CE1 413 6.837 7.790 6.822 0.2412 0.2459 0.0497 + 47PHE HE1 414 6.740 7.821 6.789 0.6873 -0.4868 -2.0690 + 47PHE CZ 415 6.899 7.844 6.945 -0.0556 -0.5772 0.7518 + 47PHE HZ 416 6.836 7.920 6.990 0.3735 1.0727 -1.2592 + 47PHE CD2 417 7.105 7.723 6.900 0.2936 -0.3460 -0.2379 + 47PHE HD2 418 7.207 7.697 6.924 0.9386 2.4703 0.3921 + 47PHE CE2 419 7.031 7.816 6.980 0.2402 0.4769 -0.0411 + 47PHE HE2 420 7.081 7.857 7.066 2.1804 -1.0295 -0.3624 + 47PHE C 421 7.064 7.359 6.861 0.7372 -0.0682 -0.6574 + 47PHE O 422 7.037 7.358 6.978 -0.0010 0.6309 0.1411 + 48ALA N 423 6.987 7.282 6.780 -0.1434 -0.1459 -0.7414 + 48ALA HN 424 7.006 7.271 6.682 -0.9110 1.3422 -1.0800 + 48ALA CA 425 6.879 7.205 6.824 0.1529 0.3081 -0.5535 + 48ALA HA 426 6.812 7.274 6.873 1.4468 0.7153 0.7083 + 48ALA CB 427 6.815 7.146 6.699 0.6364 -0.2476 -0.0858 + 48ALA HB1 428 6.809 7.227 6.623 1.6173 0.8164 0.9252 + 48ALA HB2 429 6.713 7.108 6.720 1.0062 -0.7420 0.9028 + 48ALA HB3 430 6.868 7.063 6.647 0.8509 0.1484 -0.4996 + 48ALA C 431 6.907 7.095 6.929 0.2230 -0.3217 0.2571 + 48ALA O 432 6.837 7.062 7.028 -0.1110 -0.0262 0.1143 + 49LEU N 433 7.012 7.025 6.908 0.1171 -0.6375 0.0824 + 49LEU HN 434 7.073 7.051 6.834 0.3328 2.0033 1.0713 + 49LEU CA 435 7.046 6.916 6.995 0.1366 0.0981 -0.3353 + 49LEU HA 436 6.962 6.848 6.999 -1.3851 1.9758 0.8469 + 49LEU CB 437 7.154 6.825 6.929 0.5387 0.0704 -0.2921 + 49LEU HB1 438 7.206 6.766 7.007 0.0712 2.5306 2.0605 + 49LEU HB2 439 7.234 6.891 6.890 1.1286 -1.3807 -1.6089 + 49LEU CG 440 7.118 6.716 6.829 -0.5293 0.4429 -0.1605 + 49LEU HG 441 7.046 6.767 6.761 -0.0947 0.5954 -0.5066 + 49LEU CD1 442 7.250 6.684 6.746 0.3096 0.1574 -0.5374 + 49LEU HD11 443 7.228 6.600 6.676 0.8868 1.2627 -2.1205 + 49LEU HD12 444 7.332 6.650 6.813 0.9437 0.3983 -1.1731 + 49LEU HD13 445 7.282 6.768 6.681 -0.1619 -1.3983 -2.9156 + 49LEU CD2 446 7.051 6.589 6.883 -0.6463 0.0951 -0.0449 + 49LEU HD21 447 6.950 6.613 6.924 -1.4164 0.0188 -1.8033 + 49LEU HD22 448 7.113 6.542 6.963 0.3321 1.7049 0.1931 + 49LEU HD23 449 7.046 6.510 6.805 -0.5673 0.5810 -0.5473 + 49LEU C 450 7.094 6.961 7.136 -0.2036 0.2768 -0.4779 + 49LEU O 451 7.045 6.924 7.243 -0.1678 0.3094 0.0387 + 50ASP N 452 7.181 7.066 7.133 0.4123 -0.6707 0.2473 + 50ASP HN 453 7.208 7.103 7.045 4.0213 -1.1207 1.0391 + 50ASP CA 454 7.229 7.130 7.244 -0.1702 -0.1770 -0.1300 + 50ASP HA 455 7.256 7.054 7.315 1.1076 -0.0382 -0.4421 + 50ASP CB 456 7.361 7.206 7.215 -0.0093 0.2346 0.2938 + 50ASP HB1 457 7.394 7.276 7.295 1.2238 -0.1380 0.1411 + 50ASP HB2 458 7.351 7.256 7.117 1.0382 -0.4519 -0.1766 + 50ASP CG 459 7.476 7.104 7.194 0.5209 -0.4655 -0.0280 + 50ASP OD1 460 7.538 7.109 7.089 -0.0927 0.2522 0.2457 + 50ASP OD2 461 7.506 7.027 7.291 -0.0282 0.4970 0.3747 + 50ASP C 462 7.125 7.209 7.319 -0.3334 0.3020 -0.9294 + 50ASP O 463 7.130 7.205 7.438 -0.3895 0.2668 0.1101 + 51THR N 464 7.027 7.271 7.249 -0.3976 -0.0181 -0.2731 + 51THR HN 465 7.023 7.285 7.150 -2.6327 0.3219 -0.1915 + 51THR CA 466 6.907 7.339 7.309 -0.5342 1.0920 0.2183 + 51THR HA 467 6.944 7.401 7.389 -1.2757 -0.4301 1.8064 + 51THR CB 468 6.818 7.416 7.215 0.0753 -0.2665 -0.5519 + 51THR HB 469 6.771 7.349 7.139 0.1793 -1.0719 0.0815 + 51THR OG1 470 6.894 7.525 7.150 0.4382 0.5759 0.0180 + 51THR HG1 471 6.957 7.482 7.092 0.9002 -1.9003 2.1854 + 51THR CG2 472 6.703 7.489 7.294 -0.2207 0.5671 -0.1449 + 51THR HG21 473 6.753 7.530 7.385 -0.0700 0.3256 -0.1180 + 51THR HG22 474 6.629 7.416 7.334 -0.6799 0.9080 -0.3695 + 51THR HG23 475 6.658 7.570 7.234 1.3266 3.0564 1.8467 + 51THR C 476 6.822 7.233 7.383 -0.7183 -0.3262 -0.7860 + 51THR O 477 6.783 7.261 7.494 0.5318 -0.2065 0.2860 + 52ILE N 478 6.798 7.110 7.329 0.4906 0.0868 -0.5660 + 52ILE HN 479 6.823 7.082 7.236 0.8368 -1.6152 0.0021 + 52ILE CA 480 6.723 7.009 7.404 -0.1888 -0.1339 -0.5437 + 52ILE HA 481 6.637 7.055 7.451 -0.5933 -0.7610 -0.6705 + 52ILE CB 482 6.662 6.902 7.310 -0.3789 0.5582 -0.4024 + 52ILE HB 483 6.587 6.843 7.366 0.7871 0.8060 1.5053 + 52ILE CG2 484 6.575 6.982 7.205 -0.1257 -0.1691 -0.3171 + 52ILE HG21 485 6.526 6.909 7.136 1.1889 -1.0514 -0.3440 + 52ILE HG22 486 6.637 7.046 7.139 0.7201 0.4285 1.0193 + 52ILE HG23 487 6.505 7.053 7.254 0.8594 -0.1768 1.1540 + 52ILE CG1 488 6.756 6.815 7.224 0.8270 0.4754 0.1581 + 52ILE HG11 489 6.847 6.807 7.286 -0.3107 -1.7376 1.6982 + 52ILE HG12 490 6.781 6.855 7.124 0.5944 -0.2559 -0.2064 + 52ILE CD 491 6.707 6.677 7.216 0.1750 -0.4583 0.0155 + 52ILE HD1 492 6.606 6.675 7.170 -0.1778 2.4114 0.4704 + 52ILE HD2 493 6.708 6.621 7.312 -0.8730 -0.6688 -0.0891 + 52ILE HD3 494 6.774 6.616 7.152 0.9372 0.6382 -0.2612 + 52ILE C 495 6.798 6.951 7.525 -0.0288 -0.1910 -0.2351 + 52ILE O 496 6.737 6.929 7.630 -0.0235 -0.7592 0.2398 + 53VAL N 497 6.930 6.933 7.521 -0.3188 -0.4635 -0.1094 + 53VAL HN 498 6.971 6.929 7.430 -2.0805 -3.0727 -0.8891 + 53VAL CA 499 7.016 6.903 7.638 0.1074 0.4857 1.1910 + 53VAL HA 500 6.986 6.812 7.688 1.5279 0.4097 1.9667 + 53VAL CB 501 7.166 6.893 7.594 0.6059 -0.5774 0.3946 + 53VAL HB 502 7.205 6.977 7.532 0.4207 -1.2535 -0.6701 + 53VAL CG1 503 7.249 6.863 7.718 0.3303 -0.6511 -0.3083 + 53VAL HG11 504 7.356 6.848 7.692 1.1387 2.3682 0.8387 + 53VAL HG12 505 7.227 6.767 7.769 1.2827 -0.5918 0.2230 + 53VAL HG13 506 7.255 6.951 7.785 0.8349 -1.0992 0.2414 + 53VAL CG2 507 7.180 6.766 7.506 0.2558 0.4748 -0.4902 + 53VAL HG21 508 7.129 6.678 7.552 1.4137 0.0903 0.0970 + 53VAL HG22 509 7.287 6.743 7.489 0.2976 -0.1757 0.5570 + 53VAL HG23 510 7.129 6.788 7.409 0.0860 3.0117 0.1261 + 53VAL C 511 7.010 7.009 7.734 -0.9005 -0.2027 -0.6643 + 53VAL O 512 6.996 6.982 7.854 0.3397 0.2072 -0.2977 + 54ILE N 513 7.025 7.137 7.696 -0.2710 0.7249 0.1765 + 54ILE HN 514 7.063 7.160 7.607 -1.5166 2.1738 -0.0220 + 54ILE CA 515 7.028 7.242 7.797 -0.9071 -0.1162 0.3430 + 54ILE HA 516 7.071 7.196 7.885 -1.7898 -0.2823 0.6987 + 54ILE CB 517 7.097 7.371 7.758 0.2738 -0.5534 -0.6210 + 54ILE HB 518 7.104 7.435 7.849 0.0789 0.0010 -0.9894 + 54ILE CG2 519 7.244 7.340 7.737 0.3838 0.4846 -0.3295 + 54ILE HG21 520 7.254 7.289 7.639 0.5103 -0.5739 0.2231 + 54ILE HG22 521 7.287 7.270 7.812 -0.1689 -0.3832 -0.8147 + 54ILE HG23 522 7.312 7.428 7.742 0.5711 0.2853 2.1713 + 54ILE CG1 523 7.031 7.455 7.644 -0.2238 -0.0082 -0.2414 + 54ILE HG11 524 6.921 7.456 7.659 -0.3803 0.0768 -1.2872 + 54ILE HG12 525 7.051 7.398 7.551 -0.0336 -1.3978 0.6174 + 54ILE CD 526 7.079 7.594 7.629 -0.5384 -0.4586 -0.9510 + 54ILE HD1 527 7.190 7.592 7.615 0.1418 3.4222 2.0908 + 54ILE HD2 528 7.060 7.654 7.720 1.1496 0.0937 -0.9218 + 54ILE HD3 529 7.033 7.634 7.536 -0.0920 -0.2567 -1.0885 + 54ILE C 530 6.894 7.279 7.868 -0.9136 -0.1201 -0.3831 + 54ILE O 531 6.892 7.325 7.985 0.3010 0.5997 -0.0854 + 55SER N 532 6.784 7.245 7.806 0.4871 -0.1669 0.0428 + 55SER HN 533 6.793 7.220 7.710 -0.7006 0.4742 -0.2545 + 55SER CA 534 6.648 7.255 7.866 -0.2408 0.2573 0.3672 + 55SER HA 535 6.642 7.348 7.920 1.3082 0.8638 -0.4570 + 55SER CB 536 6.538 7.235 7.762 -0.4196 -0.1803 0.3812 + 55SER HB1 537 6.448 7.273 7.816 -0.0377 -1.5818 2.1008 + 55SER HB2 538 6.518 7.132 7.726 -0.5530 -0.0299 0.0279 + 55SER OG 539 6.573 7.326 7.653 -0.1550 0.0688 0.4324 + 55SER HG1 540 6.654 7.285 7.621 1.3101 0.3890 3.4500 + 55SER C 541 6.634 7.152 7.973 0.4892 0.6956 0.4735 + 55SER O 542 6.552 7.169 8.064 0.1918 -0.4536 -0.0708 + 56THR N 543 6.702 7.043 7.968 0.1630 0.0761 0.7441 + 56THR HN 544 6.766 7.022 7.894 -0.0700 -0.0985 0.5936 + 56THR CA 545 6.681 6.927 8.056 -0.7099 0.1976 0.5877 + 56THR HA 546 6.591 6.943 8.113 -1.2313 1.5250 -0.5486 + 56THR CB 547 6.650 6.804 7.967 -0.5257 0.3387 1.0614 + 56THR HB 548 6.646 6.709 8.024 -0.2691 -0.5233 -0.3124 + 56THR OG1 549 6.739 6.777 7.862 -0.1389 -0.1984 -0.1246 + 56THR HG1 550 6.705 6.829 7.789 0.2627 -1.1801 -1.0387 + 56THR CG2 551 6.519 6.825 7.897 0.3249 -0.3918 0.2957 + 56THR HG21 552 6.500 6.742 7.827 -1.2818 0.0300 0.2012 + 56THR HG22 553 6.522 6.923 7.845 1.6375 1.2893 3.2924 + 56THR HG23 554 6.432 6.821 7.966 -1.1018 1.6687 -1.2538 + 56THR C 555 6.800 6.912 8.154 -0.0124 0.1768 0.4861 + 56THR O 556 6.790 6.819 8.231 0.3288 0.3090 -0.1151 + 57ILE N 557 6.911 6.992 8.148 0.0797 0.0324 0.0043 + 57ILE HN 558 6.910 7.066 8.081 0.9385 1.9240 1.9291 + 57ILE CA 559 7.046 6.960 8.196 0.3972 0.4501 0.2275 + 57ILE HA 560 7.067 6.861 8.156 1.8279 0.5974 0.5541 + 57ILE CB 561 7.146 7.052 8.139 -0.4428 -0.6001 0.6761 + 57ILE HB 562 7.136 7.053 8.028 0.5792 1.1488 0.5689 + 57ILE CG2 563 7.122 7.189 8.195 -0.2753 -0.4193 -0.3278 + 57ILE HG21 564 7.125 7.194 8.306 0.5694 -0.1738 -0.3521 + 57ILE HG22 565 7.020 7.227 8.176 0.3306 1.2750 -0.3063 + 57ILE HG23 566 7.195 7.259 8.149 -2.0705 1.0198 -1.0784 + 57ILE CG1 567 7.293 7.018 8.171 -0.5435 0.4428 0.4351 + 57ILE HG11 568 7.299 7.024 8.282 -0.3647 -2.7303 0.7150 + 57ILE HG12 569 7.361 7.091 8.123 -2.7100 0.1121 -3.4676 + 57ILE CD 570 7.341 6.875 8.133 0.8220 0.2110 0.2347 + 57ILE HD1 571 7.340 6.852 8.025 -0.3220 -3.3896 0.8742 + 57ILE HD2 572 7.267 6.800 8.168 2.9832 -1.7517 0.8964 + 57ILE HD3 573 7.434 6.836 8.181 0.4835 -0.7293 0.1367 + 57ILE C 574 7.048 6.956 8.347 0.6600 0.2736 -0.6598 + 57ILE O 575 7.127 6.878 8.401 0.4255 0.4883 0.3429 + 58GLN N 576 6.955 7.019 8.416 0.4794 -0.1898 0.8702 + 58GLN HN 577 6.890 7.085 8.377 0.5856 0.6542 2.0632 + 58GLN CA 578 6.941 7.001 8.559 0.0601 -0.1194 0.2450 + 58GLN HA 579 6.976 6.907 8.599 -1.8975 -0.9219 0.1883 + 58GLN CB 580 7.013 7.110 8.631 0.6677 0.2948 -0.9291 + 58GLN HB1 581 6.989 7.103 8.739 0.7235 -0.0397 -0.9366 + 58GLN HB2 582 6.990 7.208 8.585 -0.8025 -0.0198 -0.9134 + 58GLN CG 583 7.167 7.096 8.625 -0.3905 -0.3917 -0.0689 + 58GLN HG1 584 7.193 7.102 8.517 -0.9668 0.3205 -0.1802 + 58GLN HG2 585 7.193 6.995 8.662 -0.2859 -0.5183 -0.4800 + 58GLN CD 586 7.242 7.206 8.698 0.0093 0.5788 -0.9570 + 58GLN OE1 587 7.196 7.318 8.727 0.1767 -0.7213 0.3539 + 58GLN NE2 588 7.351 7.158 8.766 -0.6615 -0.4998 -0.1361 + 58GLN HE21 589 7.402 7.229 8.815 -2.6928 1.5245 -0.7282 + 58GLN HE22 590 7.366 7.060 8.754 -2.1195 -1.0507 2.0086 + 58GLN C 591 6.791 7.001 8.590 0.2915 0.1918 -0.3079 + 58GLN O 592 6.746 7.065 8.686 0.1427 -0.7380 0.4551 + 59THR N 593 6.710 6.935 8.501 0.0569 0.0738 -1.0160 + 59THR HN 594 6.756 6.890 8.425 3.5844 -0.2283 1.0905 + 59THR CA 595 6.567 6.913 8.517 0.1873 -0.6443 0.0226 + 59THR HA 596 6.527 6.883 8.421 0.4707 -0.6386 -0.1000 + 59THR CB 597 6.528 6.796 8.610 -0.1659 0.1860 -0.3812 + 59THR HB 598 6.583 6.705 8.577 -2.7650 -0.9824 -1.7521 + 59THR OG1 599 6.393 6.746 8.595 -0.3455 0.4974 -0.3793 + 59THR HG1 600 6.389 6.676 8.661 2.4423 0.5319 -0.0427 + 59THR CG2 601 6.573 6.805 8.757 -0.6069 0.2057 -0.1059 + 59THR HG21 602 6.682 6.821 8.771 -0.5160 0.2550 -0.7975 + 59THR HG22 603 6.546 6.719 8.821 -1.1919 -0.3710 -1.0913 + 59THR HG23 604 6.527 6.890 8.811 -0.8179 -1.1539 1.9407 + 59THR C 605 6.486 7.040 8.548 -0.4857 0.8475 -0.5829 + 59THR O 606 6.394 7.049 8.632 0.5247 0.3072 -0.3217 + 60GLY N 607 6.516 7.145 8.472 -0.3596 -0.5461 -0.2502 + 60GLY HN 608 6.604 7.135 8.425 0.5282 -1.4799 1.4996 + 60GLY CA 609 6.451 7.278 8.473 -0.5101 0.1248 -0.1109 + 60GLY HA1 610 6.510 7.356 8.427 0.1685 -0.4799 -0.2804 + 60GLY HA2 611 6.428 7.291 8.578 1.5652 1.2043 0.2815 + 60GLY C 612 6.320 7.289 8.403 0.4744 0.2140 -0.0105 + 60GLY O 613 6.224 7.350 8.448 -0.6348 -0.2895 -0.5308 + 61THR N 614 6.315 7.216 8.289 0.7908 0.1539 0.2571 + 61THR HN 615 6.399 7.186 8.245 -0.4730 -0.2087 -2.1132 + 61THR CA 616 6.191 7.189 8.219 0.1836 0.1464 -0.8744 + 61THR HA 617 6.117 7.176 8.296 0.6265 0.1471 -0.4463 + 61THR CB 618 6.142 7.306 8.136 -0.3348 0.4333 0.4474 + 61THR HB 619 6.163 7.401 8.189 1.3449 0.3237 0.0302 + 61THR OG1 620 6.003 7.297 8.102 -0.1828 -0.1959 -0.3775 + 61THR HG1 621 5.960 7.382 8.101 -2.6485 -1.3607 -1.3255 + 61THR CG2 622 6.212 7.317 7.999 -0.2492 0.0974 0.3179 + 61THR HG21 623 6.204 7.224 7.940 1.5156 -0.4027 0.7873 + 61THR HG22 624 6.322 7.331 8.012 -0.1490 -0.5811 0.2245 + 61THR HG23 625 6.170 7.385 7.922 0.4481 -1.7890 -1.8372 + 61THR C 626 6.195 7.053 8.148 0.7576 0.3243 0.2225 + 61THR O 627 6.298 6.986 8.137 -0.5285 0.0371 0.7454 + 62ASN N 628 6.079 7.000 8.118 -0.0022 0.5898 0.7030 + 62ASN HN 629 5.998 7.058 8.114 -0.3863 0.0166 -0.4070 + 62ASN CA 630 6.053 6.877 8.050 -0.0803 0.1377 -0.3711 + 62ASN HA 631 6.146 6.829 8.021 0.8574 1.6979 -0.0853 + 62ASN CB 632 5.952 6.783 8.128 -0.7079 -0.4397 -0.0721 + 62ASN HB1 633 5.857 6.837 8.114 1.1508 3.2489 0.3793 + 62ASN HB2 634 5.970 6.768 8.237 -3.4264 -1.4592 0.3142 + 62ASN CG 635 5.944 6.648 8.065 -1.4007 0.2904 0.2691 + 62ASN OD1 636 6.039 6.594 8.005 0.5452 0.6527 0.6251 + 62ASN ND2 637 5.826 6.578 8.079 0.1038 -0.3739 0.1309 + 62ASN HD21 638 5.835 6.484 8.047 1.3058 0.1724 -1.3029 + 62ASN HD22 639 5.744 6.619 8.120 -0.3212 -1.7121 0.6465 + 62ASN C 640 6.008 6.924 7.912 -0.3066 -0.0969 -0.0008 + 62ASN O 641 5.928 7.017 7.898 -0.1626 0.4933 0.1607 + 63MET N 642 6.063 6.856 7.806 -0.1362 -0.0905 -0.5346 + 63MET HN 643 6.146 6.802 7.819 0.7963 1.1373 -1.2340 + 63MET CA 644 6.027 6.894 7.672 0.4863 0.5185 0.9264 + 63MET HA 645 6.035 7.001 7.660 0.4911 0.4626 0.4241 + 63MET CB 646 6.128 6.838 7.571 -0.5455 0.2097 0.1316 + 63MET HB1 647 6.098 6.837 7.464 2.8871 -2.4376 -1.0080 + 63MET HB2 648 6.143 6.729 7.586 1.2161 -0.1282 -3.1173 + 63MET CG 649 6.276 6.890 7.587 0.0110 0.0345 -0.4126 + 63MET HG1 650 6.327 6.842 7.501 -0.7896 -3.2748 0.8147 + 63MET HG2 651 6.327 6.850 7.676 2.9207 2.2218 -0.9388 + 63MET SD 652 6.289 7.070 7.579 0.4264 -0.3129 -0.0637 + 63MET CE 653 6.236 7.125 7.412 -0.2380 0.5207 -0.0003 + 63MET HE1 654 6.139 7.075 7.392 0.1968 -0.2322 -0.2596 + 63MET HE2 655 6.298 7.095 7.325 1.5701 1.8858 0.7388 + 63MET HE3 656 6.224 7.236 7.414 -1.1003 0.4456 -0.5798 + 63MET C 657 5.885 6.877 7.634 0.5004 0.1434 -0.0666 + 63MET O 658 5.841 6.967 7.565 0.0927 -0.2555 0.2272 + 64PRO N 659 5.802 6.780 7.674 -0.8517 0.0232 0.6756 + 64PRO CD 660 5.663 6.795 7.636 0.8046 0.3060 -0.0238 + 64PRO HD1 661 5.635 6.789 7.529 0.0369 -1.5296 0.2500 + 64PRO HD2 662 5.624 6.890 7.679 -0.6622 0.4193 -1.5025 + 64PRO CA 663 5.831 6.647 7.723 -0.0419 -0.1296 -0.4363 + 64PRO HA 664 5.858 6.665 7.826 0.5473 1.2304 -0.8026 + 64PRO CB 665 5.692 6.575 7.715 -0.0990 0.3962 0.3357 + 64PRO HB1 666 5.671 6.500 7.794 2.8090 -1.1160 -0.1803 + 64PRO HB2 667 5.700 6.527 7.614 0.1306 2.8589 -0.8859 + 64PRO CG 668 5.593 6.684 7.715 0.2693 -0.9049 0.2862 + 64PRO HG1 669 5.488 6.664 7.685 -0.4224 3.2359 -0.6850 + 64PRO HG2 670 5.582 6.723 7.819 1.3778 -0.5297 0.2731 + 64PRO C 671 5.940 6.557 7.662 -0.6278 -0.5142 -0.6168 + 64PRO O 672 5.957 6.551 7.539 0.9907 -0.0013 -0.2194 + 65ASN N 673 6.024 6.490 7.745 -0.3119 -0.6490 0.1532 + 65ASN HN 674 6.016 6.505 7.843 -0.5123 0.9556 -0.0863 + 65ASN CA 675 6.128 6.409 7.692 0.3412 0.6986 -0.4604 + 65ASN HA 676 6.181 6.468 7.619 3.1103 0.6719 1.3815 + 65ASN CB 677 6.247 6.378 7.794 0.0955 -0.0196 0.8208 + 65ASN HB1 678 6.317 6.309 7.742 0.3588 2.0336 -1.7605 + 65ASN HB2 679 6.216 6.329 7.890 -0.5853 1.1491 1.2173 + 65ASN CG 680 6.317 6.507 7.841 -0.1193 -0.1675 1.1864 + 65ASN OD1 681 6.284 6.620 7.805 0.1332 -0.4899 0.3181 + 65ASN ND2 682 6.431 6.492 7.909 -0.3160 0.1481 0.3394 + 65ASN HD21 683 6.472 6.580 7.933 0.4925 0.3300 -1.4805 + 65ASN HD22 684 6.476 6.403 7.904 0.9179 0.8095 -1.8308 + 65ASN C 685 6.068 6.278 7.638 0.1262 0.5893 -0.1218 + 65ASN O 686 6.130 6.207 7.558 -0.3036 -0.1642 0.3195 + 66LEU N 687 5.943 6.245 7.675 0.3272 0.7052 -0.0052 + 66LEU HN 688 5.900 6.295 7.751 0.5433 -0.6245 1.0315 + 66LEU CA 689 5.874 6.133 7.625 0.9056 0.3739 0.4732 + 66LEU HA 690 5.938 6.048 7.642 1.7284 0.9465 0.3109 + 66LEU CB 691 5.750 6.099 7.712 0.2241 -0.1191 -0.1633 + 66LEU HB1 692 5.696 6.196 7.708 0.3461 0.0029 0.8932 + 66LEU HB2 693 5.785 6.067 7.813 1.1554 -0.7228 -0.6672 + 66LEU CG 694 5.653 5.989 7.666 0.2558 0.9975 0.0875 + 66LEU HG 695 5.616 6.019 7.566 -1.4081 0.1314 0.4199 + 66LEU CD1 696 5.731 5.860 7.660 -0.0419 0.1496 0.6005 + 66LEU HD11 697 5.802 5.850 7.576 0.3662 -1.8700 1.1542 + 66LEU HD12 698 5.656 5.784 7.628 -1.9780 1.3787 1.9632 + 66LEU HD13 699 5.775 5.829 7.757 2.3374 2.1843 0.2837 + 66LEU CD2 700 5.532 5.962 7.749 -0.1523 -0.3342 0.0233 + 66LEU HD21 701 5.448 5.910 7.700 -0.7757 1.0727 -0.4518 + 66LEU HD22 702 5.500 6.061 7.786 2.1116 0.6881 -0.5299 + 66LEU HD23 703 5.560 5.897 7.834 0.7565 -1.6270 -1.2025 + 66LEU C 704 5.848 6.140 7.471 -0.1415 -0.4101 -0.4385 + 66LEU O 705 5.860 6.042 7.405 0.0864 0.1890 -0.1799 + 67ILE N 706 5.826 6.264 7.419 0.2807 -0.1103 -0.5283 + 67ILE HN 707 5.834 6.343 7.480 0.3043 -0.5455 0.0432 + 67ILE CA 708 5.782 6.286 7.289 -0.0250 -1.1452 0.2961 + 67ILE HA 709 5.759 6.193 7.240 1.1066 -0.2371 -2.1368 + 67ILE CB 710 5.646 6.360 7.290 -0.1490 -0.4414 -0.2605 + 67ILE HB 711 5.590 6.313 7.373 -0.3052 -0.8734 -0.6108 + 67ILE CG2 712 5.663 6.516 7.316 0.2043 -0.0675 -0.5904 + 67ILE HG21 713 5.715 6.554 7.226 -0.7644 -0.1401 -1.1991 + 67ILE HG22 714 5.719 6.537 7.409 -1.2007 -0.8493 0.4763 + 67ILE HG23 715 5.563 6.564 7.320 0.0697 -0.3900 0.0640 + 67ILE CG1 716 5.563 6.339 7.164 0.3609 -0.1409 -0.0284 + 67ILE HG11 717 5.592 6.242 7.120 -1.5960 -0.8633 0.1543 + 67ILE HG12 718 5.594 6.423 7.098 0.6044 0.8430 1.3057 + 67ILE CD 719 5.409 6.360 7.173 0.3314 -0.4687 -0.5879 + 67ILE HD1 720 5.357 6.322 7.082 0.7132 -2.3809 -0.0510 + 67ILE HD2 721 5.389 6.468 7.192 1.1870 -0.6326 1.4426 + 67ILE HD3 722 5.366 6.300 7.255 -1.7050 -1.9401 -2.6122 + 67ILE C 723 5.891 6.353 7.201 0.0229 0.5246 -0.0605 + 67ILE O 724 5.874 6.379 7.083 -0.2741 0.0755 -0.4980 + 68LEU N 725 6.010 6.377 7.271 -0.0096 -0.0967 -0.0198 + 68LEU HN 726 6.009 6.353 7.368 2.8442 -0.3280 0.0284 + 68LEU CA 727 6.136 6.442 7.229 0.9552 0.2430 -0.4716 + 68LEU HA 728 6.110 6.542 7.197 0.5504 1.1680 2.4328 + 68LEU CB 729 6.230 6.447 7.345 -0.0744 0.3411 0.4267 + 68LEU HB1 730 6.258 6.346 7.383 -0.1750 0.9324 2.1679 + 68LEU HB2 731 6.158 6.484 7.421 -2.6265 -1.1703 -1.1259 + 68LEU CG 732 6.361 6.528 7.326 -0.2590 0.4607 0.1032 + 68LEU HG 733 6.430 6.476 7.256 -0.4054 -0.7584 0.8327 + 68LEU CD1 734 6.324 6.665 7.267 -0.2244 -0.4457 -0.0874 + 68LEU HD11 735 6.274 6.648 7.170 -2.3127 0.8027 0.7146 + 68LEU HD12 736 6.411 6.731 7.246 -0.6721 -0.4157 -1.9709 + 68LEU HD13 737 6.263 6.731 7.332 0.3776 0.1082 -0.0782 + 68LEU CD2 738 6.433 6.534 7.463 -0.3655 0.0946 0.8323 + 68LEU HD21 739 6.381 6.608 7.527 -1.7391 0.8301 -1.0502 + 68LEU HD22 740 6.542 6.555 7.450 -0.6298 0.1964 -1.8134 + 68LEU HD23 741 6.426 6.435 7.513 3.3339 -1.2030 -0.8378 + 68LEU C 742 6.196 6.373 7.110 -0.3391 0.0298 -0.7278 + 68LEU O 743 6.234 6.439 7.010 0.5670 0.8570 -0.3834 + 69SER N 744 6.206 6.242 7.114 0.4007 0.2415 -1.0226 + 69SER HN 745 6.184 6.192 7.197 -0.4509 -0.1490 -1.4748 + 69SER CA 746 6.271 6.162 7.011 -0.1812 -0.3116 -0.4903 + 69SER HA 747 6.364 6.211 6.984 -0.3492 1.8867 2.3429 + 69SER CB 748 6.299 6.015 7.047 -0.4966 0.1234 1.0350 + 69SER HB1 749 6.380 6.020 7.123 -1.1892 0.8307 1.7428 + 69SER HB2 750 6.338 5.960 6.959 -2.0232 -0.4431 0.6851 + 69SER OG 751 6.194 5.951 7.111 0.4603 -0.1840 0.0443 + 69SER HG1 752 6.189 5.982 7.202 -0.1614 0.4460 -0.1983 + 69SER C 753 6.196 6.168 6.886 -0.1121 -0.6348 0.0490 + 69SER O 754 6.256 6.175 6.781 -0.1088 -0.0924 -0.1506 + 70THR N 755 6.062 6.161 6.888 0.2200 0.7562 0.7399 + 70THR HN 756 6.028 6.150 6.982 2.1188 -2.6146 1.1980 + 70THR CA 757 5.972 6.154 6.775 -0.1532 0.3331 0.6397 + 70THR HA 758 6.006 6.084 6.700 1.0032 2.3086 -0.7532 + 70THR CB 759 5.829 6.122 6.806 0.1684 0.3622 0.1849 + 70THR HB 760 5.787 6.190 6.883 0.7599 0.5578 0.3395 + 70THR OG1 761 5.813 5.992 6.859 -0.2430 -0.4433 -0.5241 + 70THR HG1 762 5.855 5.993 6.945 -0.8205 -1.0639 -0.2274 + 70THR CG2 763 5.738 6.114 6.681 0.4119 -0.5300 -0.0311 + 70THR HG21 764 5.639 6.070 6.704 0.5492 0.0102 1.6845 + 70THR HG22 765 5.789 6.046 6.609 1.0691 -0.5676 0.4596 + 70THR HG23 766 5.732 6.212 6.629 2.9586 -0.5646 -0.5211 + 70THR C 767 5.987 6.291 6.705 0.2684 -0.4420 -0.1273 + 70THR O 768 6.007 6.307 6.587 -0.2549 -0.0371 0.3041 + 71LEU N 769 5.978 6.402 6.787 -0.0007 0.2494 0.5546 + 71LEU HN 770 5.974 6.403 6.886 0.3335 0.4166 0.5686 + 71LEU CA 771 5.999 6.536 6.735 -0.2353 0.1339 -0.6144 + 71LEU HA 772 5.943 6.534 6.643 2.1362 0.7155 -2.1606 + 71LEU CB 773 5.950 6.636 6.842 -0.3891 0.5578 -0.7114 + 71LEU HB1 774 5.958 6.736 6.795 0.4955 0.9547 0.2434 + 71LEU HB2 775 6.016 6.631 6.931 1.2212 -0.4979 -1.9009 + 71LEU CG 776 5.804 6.618 6.880 -0.5465 0.1841 -0.3044 + 71LEU HG 777 5.777 6.512 6.899 0.9569 -0.2053 -0.1658 + 71LEU CD1 778 5.773 6.697 7.011 0.1379 0.1220 0.6149 + 71LEU HD11 779 5.833 6.662 7.098 0.1186 -1.6071 -0.0271 + 71LEU HD12 780 5.668 6.675 7.041 0.3791 -0.5132 1.0254 + 71LEU HD13 781 5.795 6.805 7.003 -0.3616 0.4133 2.5415 + 71LEU CD2 782 5.727 6.669 6.755 -0.3527 0.3172 0.0276 + 71LEU HD21 783 5.618 6.650 6.768 -0.2600 -0.5761 -0.4186 + 71LEU HD22 784 5.752 6.604 6.669 0.2793 -0.4513 0.7798 + 71LEU HD23 785 5.754 6.775 6.733 0.5573 -0.3342 -2.2182 + 71LEU C 786 6.138 6.568 6.684 0.1215 -0.1979 0.2981 + 71LEU O 787 6.153 6.640 6.586 -0.1135 0.5408 -0.5125 + 72VAL N 788 6.247 6.524 6.752 0.0544 -0.2332 0.2140 + 72VAL HN 789 6.224 6.476 6.836 2.4697 -1.2181 0.3761 + 72VAL CA 790 6.384 6.537 6.706 -0.5550 0.0134 0.3836 + 72VAL HA 791 6.407 6.642 6.698 0.1122 -0.0496 1.2484 + 72VAL CB 792 6.470 6.472 6.818 0.2176 0.0815 0.0481 + 72VAL HB 793 6.412 6.389 6.864 -1.4832 0.2876 -1.5952 + 72VAL CG1 794 6.607 6.413 6.768 -0.3063 0.7384 -0.0283 + 72VAL HG11 795 6.660 6.495 6.714 -2.1995 2.3077 0.4007 + 72VAL HG12 796 6.592 6.328 6.697 0.5608 0.1574 0.4600 + 72VAL HG13 797 6.665 6.374 6.854 -2.4888 1.5727 1.9129 + 72VAL CG2 798 6.494 6.572 6.929 0.5126 -0.8029 0.4291 + 72VAL HG21 799 6.407 6.637 6.954 0.5362 -0.8147 0.5451 + 72VAL HG22 800 6.570 6.649 6.902 0.3118 -0.9240 -0.5012 + 72VAL HG23 801 6.535 6.518 7.017 0.6210 0.8482 1.4441 + 72VAL C 802 6.403 6.460 6.575 0.0446 0.3333 0.0067 + 72VAL O 803 6.461 6.509 6.479 -0.0197 -0.0096 0.1749 + 73ALA N 804 6.352 6.338 6.556 0.3667 0.3937 0.1467 + 73ALA HN 805 6.313 6.280 6.627 0.7082 0.6743 0.5690 + 73ALA CA 806 6.342 6.274 6.424 0.1426 -0.2529 -0.5326 + 73ALA HA 807 6.440 6.249 6.386 0.3228 -0.4030 0.0122 + 73ALA CB 808 6.264 6.133 6.449 -1.1319 0.1034 0.4865 + 73ALA HB1 809 6.163 6.149 6.493 -2.5388 -2.5381 -1.4822 + 73ALA HB2 810 6.330 6.073 6.515 -0.8585 0.9360 0.9837 + 73ALA HB3 811 6.248 6.072 6.358 -1.8199 2.4587 -1.0629 + 73ALA C 812 6.260 6.366 6.323 -0.2424 0.1058 0.1292 + 73ALA O 813 6.299 6.380 6.210 -0.3671 -0.5245 -0.0191 + 74ILE N 814 6.144 6.422 6.365 -0.5992 0.7526 0.8061 + 74ILE HN 815 6.107 6.399 6.455 2.3963 -0.3733 1.8525 + 74ILE CA 816 6.076 6.516 6.277 0.0470 0.3181 -0.0825 + 74ILE HA 817 6.066 6.460 6.185 1.0325 -0.5377 0.3045 + 74ILE CB 818 5.943 6.565 6.339 -0.0018 -0.6372 -0.6238 + 74ILE HB 819 5.964 6.598 6.443 -1.1044 -0.4663 -0.4443 + 74ILE CG2 820 5.875 6.681 6.253 -0.1230 -1.1275 0.2828 + 74ILE HG21 821 5.943 6.768 6.263 0.2687 -1.5183 1.1048 + 74ILE HG22 822 5.774 6.711 6.291 0.5760 5.2378 -1.6716 + 74ILE HG23 823 5.856 6.655 6.147 2.3776 -3.3394 0.2891 + 74ILE CG1 824 5.844 6.440 6.350 -0.4870 -0.0966 0.4320 + 74ILE HG11 825 5.759 6.466 6.416 -0.3915 -0.0033 0.5188 + 74ILE HG12 826 5.891 6.348 6.391 -0.7064 -0.2884 0.2552 + 74ILE CD 827 5.786 6.387 6.217 0.3630 -0.5386 0.7732 + 74ILE HD1 828 5.877 6.362 6.159 1.0684 2.2778 0.5225 + 74ILE HD2 829 5.726 6.466 6.167 1.7206 -0.0228 -0.0838 + 74ILE HD3 830 5.740 6.289 6.241 1.8938 -1.1788 1.2056 + 74ILE C 831 6.152 6.635 6.235 -0.5541 -0.4400 0.6562 + 74ILE O 832 6.165 6.682 6.124 0.1044 -0.3209 0.9077 + 75ILE N 833 6.230 6.696 6.331 -0.0376 0.2468 0.1622 + 75ILE HN 834 6.224 6.656 6.422 0.1382 0.8592 0.4502 + 75ILE CA 835 6.329 6.802 6.312 -0.0871 -0.2257 0.9891 + 75ILE HA 836 6.267 6.876 6.264 -0.9286 -0.9531 0.9143 + 75ILE CB 837 6.367 6.872 6.442 -0.8205 0.1076 -0.1565 + 75ILE HB 838 6.377 6.795 6.522 2.7207 0.4955 -0.0748 + 75ILE CG2 839 6.499 6.951 6.428 0.1338 0.1864 0.2929 + 75ILE HG21 840 6.584 6.882 6.407 -0.6380 -0.3238 -1.3984 + 75ILE HG22 841 6.520 7.009 6.519 0.5772 1.1946 -0.4384 + 75ILE HG23 842 6.492 7.017 6.339 -0.1394 0.8731 0.8217 + 75ILE CG1 843 6.254 6.967 6.490 -0.3009 -0.4037 0.3312 + 75ILE HG11 844 6.161 6.915 6.459 0.5097 -0.2588 -2.6927 + 75ILE HG12 845 6.262 7.053 6.420 0.5683 -0.3614 0.4730 + 75ILE CD 846 6.255 7.006 6.640 0.0231 -0.5594 -0.0940 + 75ILE HD1 847 6.218 6.921 6.701 -2.1508 -0.2451 -0.8797 + 75ILE HD2 848 6.191 7.095 6.658 0.9128 0.5457 -2.0417 + 75ILE HD3 849 6.360 7.031 6.667 -0.2034 -0.7008 0.9495 + 75ILE C 850 6.443 6.769 6.211 0.5487 0.7758 0.7940 + 75ILE O 851 6.478 6.840 6.120 -0.7203 -0.1171 -0.0665 + 76ILE N 852 6.498 6.648 6.229 -0.0232 0.5519 0.2526 + 76ILE HN 853 6.466 6.580 6.295 -0.6144 0.4620 -0.1233 + 76ILE CA 854 6.605 6.608 6.140 -0.5625 0.5297 -0.0089 + 76ILE HA 855 6.676 6.689 6.135 3.1553 -2.4073 1.0939 + 76ILE CB 856 6.690 6.497 6.213 0.7195 0.5157 -0.1817 + 76ILE HB 857 6.619 6.418 6.246 -0.0441 0.6691 -1.4150 + 76ILE CG2 858 6.783 6.435 6.116 0.6365 -0.4088 -0.2097 + 76ILE HG21 859 6.727 6.377 6.040 -0.5569 -0.3741 0.6081 + 76ILE HG22 860 6.847 6.359 6.167 0.3909 -0.6040 -0.1887 + 76ILE HG23 861 6.854 6.508 6.072 2.4049 -1.1296 1.2762 + 76ILE CG1 862 6.770 6.548 6.341 0.6572 0.3190 -0.6265 + 76ILE HG11 863 6.695 6.598 6.407 -0.5911 0.1209 -1.8502 + 76ILE HG12 864 6.844 6.626 6.316 0.6684 0.1366 -1.1696 + 76ILE CD 865 6.842 6.438 6.427 -0.3474 -0.1492 -0.1851 + 76ILE HD1 866 6.887 6.481 6.519 -0.4768 -2.3218 0.9569 + 76ILE HD2 867 6.927 6.385 6.378 0.7107 -1.0319 2.4257 + 76ILE HD3 868 6.770 6.362 6.463 0.8616 -1.9432 -1.4102 + 76ILE C 869 6.561 6.577 6.001 0.2158 0.1932 0.6030 + 76ILE O 870 6.622 6.614 5.900 -0.2224 0.2050 -0.4866 + 77THR N 871 6.438 6.522 5.984 0.5015 0.7778 -0.0014 + 77THR HN 872 6.397 6.491 6.070 -1.7932 1.6241 -0.7010 + 77THR CA 873 6.357 6.534 5.860 -0.7236 -0.1060 -0.2828 + 77THR HA 874 6.411 6.483 5.781 -0.3917 2.2638 -1.6887 + 77THR CB 875 6.221 6.461 5.876 -0.0117 0.7299 0.0784 + 77THR HB 876 6.139 6.521 5.921 -1.7127 -0.9742 -0.6546 + 77THR OG1 877 6.237 6.341 5.948 0.0368 0.2885 0.0477 + 77THR HG1 878 6.257 6.349 6.041 -1.0009 0.3743 0.2721 + 77THR CG2 879 6.170 6.410 5.737 -0.6192 0.5758 -0.0196 + 77THR HG21 880 6.155 6.492 5.663 -0.9780 1.5808 1.1371 + 77THR HG22 881 6.077 6.352 5.757 -0.1863 0.0058 0.3534 + 77THR HG23 882 6.241 6.331 5.707 -0.1545 0.8299 0.3976 + 77THR C 883 6.319 6.671 5.811 0.0325 0.1228 0.5360 + 77THR O 884 6.320 6.697 5.686 -0.0559 -0.2949 -0.0122 + 78ILE N 885 6.281 6.767 5.897 -0.4871 0.7706 0.1202 + 78ILE HN 886 6.264 6.753 5.994 -0.4902 -0.9860 -0.1033 + 78ILE CA 887 6.259 6.912 5.851 0.0903 0.1565 -0.6551 + 78ILE HA 888 6.189 6.902 5.769 -0.6189 0.7528 -0.1358 + 78ILE CB 889 6.207 6.990 5.972 0.4379 -0.0313 0.9586 + 78ILE HB 890 6.188 6.926 6.061 1.2347 0.5458 1.5517 + 78ILE CG2 891 6.283 7.110 6.009 -0.2299 -0.5605 0.6814 + 78ILE HG21 892 6.281 7.183 5.925 -1.3189 0.2131 1.3633 + 78ILE HG22 893 6.391 7.090 6.027 0.5254 2.8282 0.4483 + 78ILE HG23 894 6.253 7.170 6.096 2.3434 0.9691 0.6310 + 78ILE CG1 895 6.065 7.048 5.938 -0.2653 -0.5489 -0.1668 + 78ILE HG11 896 6.063 7.109 5.845 2.7370 -0.6615 -0.4120 + 78ILE HG12 897 6.026 7.110 6.021 -0.0087 -1.0725 0.3601 + 78ILE CD 898 5.961 6.933 5.913 0.2373 0.0292 -0.1408 + 78ILE HD1 899 5.863 6.982 5.892 -0.2678 -0.5562 0.7968 + 78ILE HD2 900 5.940 6.877 6.006 -1.2466 -1.2414 -1.1653 + 78ILE HD3 901 5.987 6.864 5.830 2.0643 -1.7920 1.8296 + 78ILE C 902 6.394 6.963 5.790 0.5450 0.6182 -0.3978 + 78ILE O 903 6.397 7.020 5.683 -0.6995 0.5860 -0.2681 + 79LEU N 904 6.508 6.942 5.855 -0.4532 -0.4538 0.9676 + 79LEU HN 905 6.498 6.887 5.937 1.0283 -1.5268 0.4584 + 79LEU CA 906 6.643 6.982 5.809 0.0568 -0.0016 -0.1189 + 79LEU HA 907 6.632 7.082 5.771 -1.0423 -0.6005 -1.4309 + 79LEU CB 908 6.759 6.969 5.914 -0.1881 0.7575 0.8537 + 79LEU HB1 909 6.858 6.985 5.866 -1.4560 0.9945 -1.8734 + 79LEU HB2 910 6.762 6.866 5.954 0.5682 0.0770 -0.8521 + 79LEU CG 911 6.744 7.066 6.031 0.1043 0.1365 -0.4996 + 79LEU HG 912 6.651 7.039 6.087 1.4640 -0.4462 1.5871 + 79LEU CD1 913 6.865 7.030 6.124 -0.6634 -0.0702 -0.8228 + 79LEU HD11 914 6.961 7.050 6.071 -1.3734 2.0250 -1.4126 + 79LEU HD12 915 6.857 6.929 6.170 1.7046 -0.6129 -1.4661 + 79LEU HD13 916 6.856 7.103 6.207 -1.7321 1.9365 -2.5953 + 79LEU CD2 917 6.749 7.217 6.002 0.8693 -0.0668 -0.4307 + 79LEU HD21 918 6.657 7.240 5.944 -0.0012 -1.8001 0.1910 + 79LEU HD22 919 6.839 7.249 5.945 0.5860 1.0278 -0.2963 + 79LEU HD23 920 6.736 7.272 6.097 1.4978 -0.5270 -0.0769 + 79LEU C 921 6.692 6.912 5.687 0.2155 -0.1600 0.5839 + 79LEU O 922 6.747 6.979 5.598 -0.0789 -1.0792 -0.3079 + 80LEU N 923 6.665 6.787 5.682 -0.3091 0.7000 -0.5324 + 80LEU HN 924 6.610 6.748 5.756 -0.2954 1.8677 0.1069 + 80LEU CA 925 6.679 6.714 5.557 -0.3952 0.4454 -1.0551 + 80LEU HA 926 6.782 6.730 5.528 -1.0904 1.7338 -3.0398 + 80LEU CB 927 6.655 6.559 5.578 0.1182 0.3104 -0.2915 + 80LEU HB1 928 6.548 6.529 5.574 -0.0043 0.8047 -2.7525 + 80LEU HB2 929 6.700 6.531 5.676 1.1852 0.3956 -0.7342 + 80LEU CG 930 6.733 6.473 5.477 0.1129 0.3667 0.1390 + 80LEU HG 931 6.728 6.517 5.376 1.4580 -1.1008 -0.6024 + 80LEU CD1 932 6.884 6.473 5.498 -0.1572 0.7618 -1.5862 + 80LEU HD11 933 6.901 6.458 5.607 -1.6175 1.6820 -1.1984 + 80LEU HD12 934 6.923 6.576 5.479 -2.1132 1.7023 -0.8080 + 80LEU HD13 935 6.940 6.396 5.441 1.0350 1.2082 -1.0724 + 80LEU CD2 936 6.663 6.333 5.478 -0.2554 0.0743 0.0785 + 80LEU HD21 937 6.715 6.271 5.401 0.6228 -0.9514 1.4360 + 80LEU HD22 938 6.553 6.323 5.471 -0.3004 -0.9724 1.7288 + 80LEU HD23 939 6.695 6.292 5.577 0.1515 0.0683 -0.0543 + 80LEU C 940 6.596 6.752 5.437 -0.3951 0.0538 -0.0608 + 80LEU O 941 6.642 6.766 5.325 -0.1720 -0.0171 0.8504 + 81LEU N 942 6.466 6.785 5.455 -0.0692 -0.1914 -0.3756 + 81LEU HN 943 6.419 6.782 5.543 0.1324 -0.4418 -0.2763 + 81LEU CA 944 6.378 6.832 5.352 0.3515 -0.2209 -0.7450 + 81LEU HA 945 6.400 6.780 5.259 0.3778 2.3319 -2.2738 + 81LEU CB 946 6.232 6.821 5.396 -0.2108 0.2332 0.2004 + 81LEU HB1 947 6.163 6.892 5.345 -1.2401 0.3118 1.6555 + 81LEU HB2 948 6.212 6.847 5.502 0.0214 -2.8368 1.0923 + 81LEU CG 949 6.172 6.676 5.383 -0.1755 0.1340 -0.0467 + 81LEU HG 950 6.237 6.602 5.436 -0.6392 -0.6641 -0.5674 + 81LEU CD1 951 6.034 6.668 5.446 -0.3119 0.8561 0.4204 + 81LEU HD11 952 6.025 6.722 5.543 -0.7604 -2.1699 2.1787 + 81LEU HD12 953 6.001 6.565 5.470 1.0031 0.0851 -0.8681 + 81LEU HD13 954 5.951 6.708 5.383 -0.2252 2.2069 1.1300 + 81LEU CD2 955 6.163 6.624 5.241 0.0063 0.1984 -0.5424 + 81LEU HD21 956 6.122 6.521 5.236 -1.6594 0.8646 -1.2737 + 81LEU HD22 957 6.267 6.628 5.200 0.1409 0.5202 -0.1759 + 81LEU HD23 958 6.083 6.681 5.190 0.1577 1.5033 0.6159 + 81LEU C 959 6.418 6.972 5.303 -0.2395 -0.3420 0.2208 + 81LEU O 960 6.416 6.992 5.185 0.6217 0.6539 0.4968 + 82ALA N 961 6.468 7.067 5.393 -0.1263 0.1287 -0.3611 + 82ALA HN 962 6.471 7.057 5.492 -2.8490 2.6073 0.1004 + 82ALA CA 963 6.523 7.193 5.356 0.1318 -0.2411 0.3451 + 82ALA HA 964 6.435 7.245 5.320 0.5848 -0.6599 -1.4623 + 82ALA CB 965 6.567 7.270 5.486 0.6463 -0.0635 0.3123 + 82ALA HB1 966 6.660 7.217 5.517 1.1628 0.4068 -0.4014 + 82ALA HB2 967 6.500 7.258 5.574 -0.0946 -0.2887 -0.2766 + 82ALA HB3 968 6.592 7.377 5.472 2.3298 -0.6154 -1.3014 + 82ALA C 969 6.633 7.195 5.251 -0.0401 -0.0018 -0.4974 + 82ALA O 970 6.637 7.275 5.161 0.3080 0.0558 0.7660 + 83THR N 971 6.723 7.101 5.267 -0.0104 0.3833 -0.0238 + 83THR HN 972 6.706 7.046 5.348 1.2369 0.4628 0.3121 + 83THR CA 973 6.851 7.095 5.200 0.1628 -0.6503 0.6257 + 83THR HA 974 6.875 7.188 5.152 0.3730 -0.9688 0.0987 + 83THR CB 975 6.970 7.068 5.294 -0.3893 -0.2708 -0.9919 + 83THR HB 976 7.069 7.070 5.244 1.4173 -1.3189 2.2311 + 83THR OG1 977 6.956 6.936 5.351 -0.0588 -0.2731 -0.4210 + 83THR HG1 978 6.884 6.955 5.411 -0.8537 2.7437 -2.1307 + 83THR CG2 979 6.960 7.164 5.413 0.2200 -1.0373 -0.1813 + 83THR HG21 980 6.868 7.154 5.475 0.3558 -1.3942 -0.0319 + 83THR HG22 981 6.973 7.268 5.376 -2.1594 -0.3798 0.6192 + 83THR HG23 982 7.030 7.146 5.497 -1.5169 -1.3139 1.2717 + 83THR C 983 6.851 6.997 5.084 0.4970 -0.0518 -0.5702 + 83THR O 984 6.936 6.999 4.995 -0.6819 0.5235 -0.0819 + 84PHE N 985 6.745 6.909 5.082 -0.3396 0.3676 -0.2257 + 84PHE HN 986 6.686 6.909 5.163 -1.3145 3.1365 -0.8309 + 84PHE CA 987 6.728 6.804 4.978 0.2999 -0.3477 -0.2177 + 84PHE HA 988 6.811 6.738 4.995 -0.8164 -1.2096 2.5338 + 84PHE CB 989 6.603 6.716 5.008 -0.5981 -0.2221 0.1570 + 84PHE HB1 990 6.512 6.763 5.051 -1.2635 0.0487 -1.4847 + 84PHE HB2 991 6.652 6.648 5.081 -0.0030 0.2822 0.2410 + 84PHE CG 992 6.553 6.623 4.902 -0.6863 -0.3342 -0.0026 + 84PHE CD1 993 6.633 6.525 4.848 -0.4864 -0.1960 -0.5805 + 84PHE HD1 994 6.735 6.516 4.881 0.0288 -2.0106 -2.4536 + 84PHE CE1 995 6.579 6.422 4.768 -0.2676 -0.4701 -0.4459 + 84PHE HE1 996 6.641 6.338 4.740 -2.3101 -2.8575 1.5731 + 84PHE CZ 997 6.444 6.426 4.725 -0.4671 -0.5231 0.8297 + 84PHE HZ 998 6.406 6.363 4.647 2.2763 0.4792 -1.4886 + 84PHE CD2 999 6.422 6.631 4.864 -0.2442 -0.1652 0.3198 + 84PHE HD2 1000 6.355 6.709 4.897 1.8701 2.9017 -2.0213 + 84PHE CE2 1001 6.372 6.536 4.770 0.6068 0.1611 -0.5930 + 84PHE HE2 1002 6.268 6.547 4.741 0.6270 -0.8095 -1.0705 + 84PHE C 1003 6.741 6.848 4.827 0.4897 -0.0798 0.6669 + 84PHE O 1004 6.830 6.790 4.761 -0.4130 0.2958 0.4210 + 85PRO N 1005 6.666 6.950 4.779 -0.4633 0.2427 -0.1682 + 85PRO CD 1006 6.540 7.003 4.843 0.1221 0.8384 0.8691 + 85PRO HD1 1007 6.565 7.038 4.945 1.7554 -0.0946 0.8300 + 85PRO HD2 1008 6.461 6.927 4.857 1.7169 -1.8479 -2.8944 + 85PRO CA 1009 6.680 6.997 4.642 0.0089 -0.1019 0.7202 + 85PRO HA 1010 6.686 6.909 4.579 -2.8838 -0.1990 0.4660 + 85PRO CB 1011 6.547 7.069 4.612 -0.4891 -0.2919 -0.4331 + 85PRO HB1 1012 6.474 6.991 4.579 0.6573 -2.1158 1.1233 + 85PRO HB2 1013 6.547 7.143 4.529 0.4447 -1.0953 -1.1675 + 85PRO CG 1014 6.492 7.111 4.747 0.7916 0.5500 1.1911 + 85PRO HG1 1015 6.527 7.207 4.791 2.3533 0.0843 1.0448 + 85PRO HG2 1016 6.382 7.109 4.755 0.5270 -0.1834 -1.6854 + 85PRO C 1017 6.801 7.090 4.617 -0.2090 0.0092 -0.0181 + 85PRO O 1018 6.821 7.129 4.500 -0.3506 -0.2888 0.1488 + 86ILE N 1019 6.880 7.127 4.727 -0.7969 -0.1669 0.3311 + 86ILE HN 1020 6.870 7.088 4.818 -0.7682 -3.1687 -0.8254 + 86ILE CA 1021 6.990 7.223 4.715 -0.1998 0.0399 -0.5982 + 86ILE HA 1022 6.975 7.267 4.617 -4.0145 -1.5828 -0.9249 + 86ILE CB 1023 6.998 7.325 4.821 -0.3988 0.3200 -0.7649 + 86ILE HB 1024 7.015 7.269 4.915 0.1045 1.4580 -0.1584 + 86ILE CG2 1025 7.117 7.414 4.807 -0.4973 -0.2874 -0.9751 + 86ILE HG21 1026 7.109 7.498 4.879 0.6361 1.7026 -3.0415 + 86ILE HG22 1027 7.130 7.450 4.703 0.9395 -2.3251 -1.5802 + 86ILE HG23 1028 7.208 7.357 4.835 -1.0509 -0.6303 0.2140 + 86ILE CG1 1029 6.865 7.398 4.841 0.8225 0.1660 -0.2356 + 86ILE HG11 1030 6.883 7.475 4.919 -0.6200 0.7540 -0.4492 + 86ILE HG12 1031 6.791 7.325 4.880 -0.4842 0.7568 -1.5115 + 86ILE CD 1032 6.814 7.469 4.715 -0.4086 0.2621 0.4066 + 86ILE HD1 1033 6.800 7.404 4.626 -1.2874 -0.1274 0.8131 + 86ILE HD2 1034 6.891 7.544 4.689 0.6738 -1.0791 -0.4469 + 86ILE HD3 1035 6.713 7.511 4.735 -0.2887 1.1087 -0.6524 + 86ILE C 1036 7.126 7.146 4.714 -0.2871 -0.3677 -0.0672 + 86ILE O 1037 7.217 7.167 4.633 -0.5945 -0.5682 -0.1720 + 87SER N 1038 7.150 7.055 4.809 -0.2108 -0.0652 -1.0146 + 87SER HN 1039 7.083 7.039 4.881 2.0310 -0.8123 1.0658 + 87SER CA 1040 7.276 6.978 4.823 0.0967 -0.0444 -0.9017 + 87SER HA 1041 7.354 7.002 4.753 0.2726 1.1997 -0.3122 + 87SER CB 1042 7.342 6.991 4.970 -0.4266 -0.4027 0.2894 + 87SER HB1 1043 7.373 7.097 4.989 2.5815 -1.1648 0.1860 + 87SER HB2 1044 7.430 6.923 4.975 -1.8183 -2.3207 -0.3434 + 87SER OG 1045 7.239 6.966 5.073 0.0272 -0.2219 0.2362 + 87SER HG1 1046 7.287 6.935 5.150 -0.6349 -1.2398 0.2520 + 87SER C 1047 7.261 6.829 4.809 0.6037 0.4823 0.5722 + 87SER O 1048 7.363 6.760 4.787 0.2365 -0.2408 0.1873 + 88GLY N 1049 7.133 6.772 4.825 -0.2113 0.3394 -0.1334 + 88GLY HN 1050 7.058 6.836 4.834 1.2430 2.1761 -0.3863 + 88GLY CA 1051 7.101 6.626 4.831 0.8959 -0.7465 -0.3012 + 88GLY HA1 1052 7.187 6.576 4.789 0.0690 -1.0886 -1.6302 + 88GLY HA2 1053 7.007 6.606 4.782 1.8064 -0.9331 -2.0517 + 88GLY C 1054 7.084 6.576 4.970 0.0979 0.2251 -0.3446 + 88GLY O 1055 7.057 6.458 4.991 -0.6622 0.0202 -0.3348 + 89GLY N 1056 7.109 6.658 5.078 0.4945 0.1653 0.7469 + 89GLY HN 1057 7.135 6.753 5.064 -0.7720 0.6842 1.6660 + 89GLY CA 1058 7.076 6.618 5.220 0.3349 -0.2692 -0.2946 + 89GLY HA1 1059 6.973 6.589 5.230 0.2128 0.8083 2.2238 + 89GLY HA2 1060 7.091 6.703 5.284 -0.6862 0.5723 -1.1300 + 89GLY C 1061 7.175 6.530 5.280 0.2661 0.3818 -0.2793 + 89GLY O 1062 7.152 6.415 5.301 -0.1105 -0.0041 -0.3231 + 90HSD N 1063 7.299 6.572 5.295 0.1753 -0.5986 0.3050 + 90HSD HN 1064 7.325 6.663 5.262 2.9806 -0.6680 1.9526 + 90HSD CA 1065 7.403 6.484 5.350 0.4067 -0.6055 0.0643 + 90HSD HA 1066 7.403 6.383 5.311 -0.2722 -1.8155 2.9237 + 90HSD CB 1067 7.543 6.538 5.346 -0.5704 0.1180 0.2558 + 90HSD HB1 1068 7.616 6.466 5.389 1.3999 1.8449 -0.0171 + 90HSD HB2 1069 7.551 6.634 5.401 0.2729 0.3822 -0.3148 + 90HSD ND1 1070 7.573 6.682 5.137 -0.1600 0.1322 0.0356 + 90HSD HD1 1071 7.522 6.762 5.169 0.6978 1.4715 -1.7687 + 90HSD CG 1072 7.592 6.567 5.210 -0.4841 -0.0779 0.4455 + 90HSD CE1 1073 7.605 6.658 5.010 -0.0911 -0.0654 0.2368 + 90HSD HE1 1074 7.592 6.736 4.934 0.3136 1.1931 1.4273 + 90HSD NE2 1075 7.638 6.532 4.992 0.1455 -0.1294 -0.6415 + 90HSD CD2 1076 7.635 6.474 5.114 0.1547 -0.2993 0.0767 + 90HSD HD2 1077 7.651 6.367 5.121 -0.8628 -0.3478 2.3339 + 90HSD C 1078 7.382 6.459 5.494 0.4154 -0.7566 0.0054 + 90HSD O 1079 7.410 6.352 5.550 -0.6247 0.4383 -0.1077 + 91ILE N 1080 7.346 6.574 5.564 0.2994 0.3943 0.4242 + 91ILE HN 1081 7.332 6.650 5.501 1.6690 0.9721 0.7847 + 91ILE CA 1082 7.312 6.589 5.705 0.3809 0.4727 0.7165 + 91ILE HA 1083 7.292 6.694 5.723 -0.5147 0.2842 0.8718 + 91ILE CB 1084 7.168 6.530 5.728 0.3475 -0.8384 0.6147 + 91ILE HB 1085 7.108 6.569 5.644 1.1801 -2.7081 -0.9162 + 91ILE CG2 1086 7.157 6.378 5.705 0.0200 -0.0994 -0.5907 + 91ILE HG21 1087 7.142 6.358 5.597 -2.3063 1.7448 -0.6976 + 91ILE HG22 1088 7.070 6.333 5.758 0.2056 -0.8190 -0.8925 + 91ILE HG23 1089 7.249 6.323 5.732 1.2109 2.3874 0.7865 + 91ILE CG1 1090 7.115 6.565 5.866 -0.6471 -0.3515 -0.2877 + 91ILE HG11 1091 7.175 6.535 5.955 -0.9002 1.2498 0.4696 + 91ILE HG12 1092 7.027 6.500 5.883 -1.0162 -0.2505 -1.7043 + 91ILE CD 1093 7.083 6.710 5.883 0.0829 0.1938 -0.3349 + 91ILE HD1 1094 7.177 6.765 5.906 0.0007 0.9389 -1.6729 + 91ILE HD2 1095 7.021 6.736 5.971 0.6426 1.0536 -0.1899 + 91ILE HD3 1096 7.043 6.756 5.790 1.6032 -1.2329 -1.7706 + 91ILE C 1097 7.407 6.546 5.810 0.2408 0.2674 -0.7472 + 91ILE O 1098 7.445 6.616 5.908 -0.2555 0.0174 -0.1284 + 92ASN N 1099 7.482 6.442 5.792 0.4077 -0.1264 0.3102 + 92ASN HN 1100 7.462 6.380 5.717 -3.6605 -0.9517 1.8497 + 92ASN CA 1101 7.593 6.399 5.877 0.0218 0.4101 -0.3928 + 92ASN HA 1102 7.630 6.484 5.932 0.5214 0.6684 -1.1001 + 92ASN CB 1103 7.554 6.289 5.974 -0.1385 0.0384 -0.9635 + 92ASN HB1 1104 7.502 6.217 5.907 2.7365 -2.3309 -0.8406 + 92ASN HB2 1105 7.487 6.323 6.056 0.5494 -1.9895 0.5546 + 92ASN CG 1106 7.660 6.214 6.056 -0.8768 0.6672 0.6090 + 92ASN OD1 1107 7.778 6.244 6.048 0.4016 -0.8850 0.1649 + 92ASN ND2 1108 7.628 6.118 6.144 0.1931 0.4969 -0.6465 + 92ASN HD21 1109 7.532 6.111 6.172 0.5382 -0.0824 0.4534 + 92ASN HD22 1110 7.706 6.083 6.195 -0.0277 -0.4458 -0.9376 + 92ASN C 1111 7.711 6.354 5.794 0.6966 -0.3600 -0.1415 + 92ASN O 1112 7.696 6.274 5.701 -0.1794 -0.2463 0.2927 + 93PRO N 1113 7.837 6.404 5.811 0.2684 0.8060 0.1740 + 93PRO CD 1114 7.871 6.508 5.902 -0.2395 0.0047 -0.0070 + 93PRO HD1 1115 7.830 6.481 6.001 -0.2257 -0.1946 -0.0548 + 93PRO HD2 1116 7.826 6.605 5.871 0.4894 0.8769 1.5893 + 93PRO CA 1117 7.944 6.380 5.707 0.0941 -0.7730 -0.2083 + 93PRO HA 1118 7.904 6.399 5.609 1.5197 1.8279 -0.3832 + 93PRO CB 1119 8.052 6.480 5.750 0.0968 -0.2242 0.3272 + 93PRO HB1 1120 8.032 6.574 5.694 -2.4011 0.3882 2.0502 + 93PRO HB2 1121 8.156 6.442 5.745 0.7248 1.4840 -0.2581 + 93PRO CG 1122 8.029 6.510 5.897 -0.3660 0.0321 0.1615 + 93PRO HG1 1123 8.077 6.429 5.955 1.6815 0.9731 -0.1289 + 93PRO HG2 1124 8.068 6.611 5.920 -0.4239 0.2259 -0.5445 + 93PRO C 1125 8.004 6.245 5.700 0.1267 0.2145 0.9312 + 93PRO O 1126 8.084 6.219 5.610 0.5562 0.2063 -0.1061 + 94ILE N 1127 7.973 6.144 5.786 0.5269 0.0378 -0.0090 + 94ILE HN 1128 7.913 6.171 5.861 1.5496 0.2245 0.7620 + 94ILE CA 1129 8.018 6.007 5.784 0.8104 -0.3679 -0.3865 + 94ILE HA 1130 8.125 5.996 5.784 0.8738 0.1145 0.6447 + 94ILE CB 1131 7.963 5.914 5.890 -0.1771 -0.0903 -0.1982 + 94ILE HB 1132 7.993 5.808 5.878 2.7638 0.2687 2.5391 + 94ILE CG2 1133 8.017 5.954 6.030 0.5242 -0.3302 0.5230 + 94ILE HG21 1134 7.982 5.875 6.099 1.3369 -2.0987 -0.9806 + 94ILE HG22 1135 7.968 6.048 6.060 -0.5872 -0.5555 -0.5088 + 94ILE HG23 1136 8.128 5.961 6.022 0.3895 0.7938 -0.7016 + 94ILE CG1 1137 7.810 5.912 5.899 -0.0577 -0.2292 -0.4881 + 94ILE HG11 1138 7.760 5.885 5.804 -1.9465 0.6683 0.2073 + 94ILE HG12 1139 7.775 6.015 5.922 0.9496 -0.6337 3.6074 + 94ILE CD 1140 7.748 5.826 6.004 -0.0657 -0.2156 -0.3899 + 94ILE HD1 1141 7.764 5.718 5.985 2.1369 0.4045 -2.5525 + 94ILE HD2 1142 7.637 5.833 6.005 -0.0787 -0.4007 0.2210 + 94ILE HD3 1143 7.774 5.852 6.109 1.0699 1.0176 -0.9567 + 94ILE C 1144 7.979 5.949 5.648 -0.4299 -0.3618 -1.1381 + 94ILE O 1145 8.052 5.870 5.594 0.6046 -0.1048 -0.6835 + 95ILE N 1146 7.863 5.997 5.601 -0.3765 0.8209 0.5756 + 95ILE HN 1147 7.811 6.070 5.643 0.6337 1.4492 0.7518 + 95ILE CA 1148 7.813 5.947 5.473 0.0687 -0.4755 -0.3288 + 95ILE HA 1149 7.823 5.839 5.478 -0.0193 -0.4166 1.8525 + 95ILE CB 1150 7.667 5.984 5.449 0.1448 -0.6007 -0.0820 + 95ILE HB 1151 7.664 6.095 5.441 0.6099 -0.4717 1.2124 + 95ILE CG2 1152 7.603 5.928 5.320 -0.5473 -0.0542 -0.0393 + 95ILE HG21 1153 7.666 5.939 5.229 2.2966 0.1740 1.8353 + 95ILE HG22 1154 7.506 5.979 5.302 -0.7932 -1.1182 -1.9580 + 95ILE HG23 1155 7.580 5.821 5.336 0.4647 -0.2132 0.4280 + 95ILE CG1 1156 7.584 5.955 5.572 -0.0931 -0.2076 -0.6746 + 95ILE HG11 1157 7.474 5.965 5.554 -0.6414 -1.4021 1.6158 + 95ILE HG12 1158 7.611 6.017 5.660 0.4334 -0.1268 -0.8942 + 95ILE CD 1159 7.593 5.804 5.613 -0.1571 0.1484 -0.3979 + 95ILE HD1 1160 7.698 5.788 5.647 -0.2284 2.1822 0.9674 + 95ILE HD2 1161 7.545 5.734 5.542 -0.1985 1.0696 -1.3034 + 95ILE HD3 1162 7.542 5.789 5.711 1.0337 -0.1801 0.1911 + 95ILE C 1163 7.901 5.995 5.356 0.3059 -0.7787 -0.2494 + 95ILE O 1164 7.934 5.917 5.271 -0.5918 -0.1172 -0.6515 + 96THR N 1165 7.935 6.122 5.356 0.1448 -0.1274 -0.3427 + 96THR HN 1166 7.901 6.188 5.424 -0.6099 0.5595 -1.3571 + 96THR CA 1167 7.992 6.183 5.238 0.1297 0.2202 -0.0474 + 96THR HA 1168 7.919 6.180 5.159 1.4604 2.2622 -1.4433 + 96THR CB 1169 8.028 6.333 5.248 -0.4773 -0.2215 0.2689 + 96THR HB 1170 8.099 6.344 5.333 -1.6800 -0.5179 1.3384 + 96THR OG1 1171 7.913 6.406 5.291 0.2542 0.1073 0.3494 + 96THR HG1 1172 7.942 6.489 5.330 0.8348 -0.1849 0.5606 + 96THR CG2 1173 8.079 6.407 5.117 0.5470 0.1081 0.5427 + 96THR HG21 1174 8.000 6.408 5.039 1.5003 -0.4412 -0.4493 + 96THR HG22 1175 8.170 6.361 5.073 -1.2104 -1.4651 -1.6489 + 96THR HG23 1176 8.099 6.516 5.127 -3.6906 0.9571 1.7960 + 96THR C 1177 8.124 6.116 5.198 0.0983 0.2289 -0.3435 + 96THR O 1178 8.153 6.087 5.081 -0.4149 0.1957 -0.3494 + 97PHE N 1179 8.205 6.081 5.306 0.1114 -0.2830 -0.4056 + 97PHE HN 1180 8.166 6.102 5.395 1.0204 2.2722 -0.5138 + 97PHE CA 1181 8.329 6.008 5.291 -0.0625 -0.4816 0.4093 + 97PHE HA 1182 8.389 6.052 5.213 1.1011 -0.1791 1.4426 + 97PHE CB 1183 8.418 6.004 5.418 -0.3728 -0.0128 0.1873 + 97PHE HB1 1184 8.398 5.917 5.484 1.0588 0.3791 1.2059 + 97PHE HB2 1185 8.399 6.095 5.478 1.0313 -0.3853 1.2445 + 97PHE CG 1186 8.565 6.000 5.381 0.0591 -0.0527 0.1287 + 97PHE CD1 1187 8.646 6.114 5.376 0.6906 -0.7222 0.0927 + 97PHE HD1 1188 8.596 6.209 5.389 0.0666 -0.7608 -1.7630 + 97PHE CE1 1189 8.784 6.106 5.347 0.2156 0.4638 -0.6432 + 97PHE HE1 1190 8.846 6.194 5.345 -1.3817 1.7138 1.2236 + 97PHE CZ 1191 8.846 5.977 5.346 0.4718 -0.8275 -0.5927 + 97PHE HZ 1192 8.954 5.981 5.340 0.3865 -0.2480 -2.8883 + 97PHE CD2 1193 8.635 5.879 5.375 0.0178 0.4992 -0.4571 + 97PHE HD2 1194 8.578 5.787 5.381 -0.0860 0.5565 -0.5731 + 97PHE CE2 1195 8.771 5.865 5.358 -0.2913 0.7247 0.3284 + 97PHE HE2 1196 8.818 5.769 5.349 1.5016 1.6381 -0.5125 + 97PHE C 1197 8.308 5.864 5.247 -0.2369 -0.1810 0.1186 + 97PHE O 1198 8.381 5.809 5.163 -0.2783 -0.1653 -0.0959 + 98ALA N 1199 8.199 5.793 5.285 -0.2997 -0.3627 0.2051 + 98ALA HN 1200 8.126 5.831 5.342 -1.0020 -0.1883 -0.7801 + 98ALA CA 1201 8.181 5.655 5.242 -0.2108 0.1204 -0.1639 + 98ALA HA 1202 8.274 5.600 5.247 -0.7845 -0.7792 0.9993 + 98ALA CB 1203 8.077 5.590 5.328 -0.3292 0.5715 -0.4012 + 98ALA HB1 1204 8.066 5.483 5.301 -0.8742 -0.1732 2.5334 + 98ALA HB2 1205 7.985 5.650 5.314 -0.1255 1.4014 1.6006 + 98ALA HB3 1206 8.121 5.596 5.429 1.4831 0.8247 -1.1605 + 98ALA C 1207 8.126 5.652 5.096 0.2706 -0.4847 0.0727 + 98ALA O 1208 8.151 5.557 5.025 0.4646 0.5387 0.3278 + 99ALA N 1209 8.055 5.760 5.053 0.2288 0.0839 -0.2843 + 99ALA HN 1210 8.023 5.827 5.120 0.0687 -0.5291 0.2678 + 99ALA CA 1211 8.028 5.779 4.920 0.2842 0.3414 0.1613 + 99ALA HA 1212 7.988 5.693 4.868 -0.3328 1.7125 -1.7857 + 99ALA CB 1213 7.921 5.887 4.912 0.0989 0.8426 0.8985 + 99ALA HB1 1214 7.952 5.985 4.953 -1.4246 1.7642 -0.0853 + 99ALA HB2 1215 7.831 5.860 4.971 -1.3500 0.1442 -1.5182 + 99ALA HB3 1216 7.900 5.887 4.803 1.8515 -1.2522 0.4934 + 99ALA C 1217 8.151 5.817 4.833 0.4686 -0.3639 0.0593 + 99ALA O 1218 8.164 5.764 4.725 -0.1221 -0.5324 0.1791 + 100PHE N 1219 8.241 5.908 4.872 0.3101 0.2271 -0.5890 + 100PHE HN 1220 8.220 5.974 4.943 1.6923 -1.0430 1.0799 + 100PHE CA 1221 8.374 5.905 4.811 -0.3836 1.6918 0.4328 + 100PHE HA 1222 8.366 5.929 4.706 -1.9434 1.2541 0.4183 + 100PHE CB 1223 8.464 6.018 4.873 0.2758 0.5810 0.1229 + 100PHE HB1 1224 8.438 6.019 4.981 0.7171 -0.2818 0.2513 + 100PHE HB2 1225 8.432 6.114 4.828 -1.2536 0.0224 -0.0579 + 100PHE CG 1226 8.615 6.008 4.852 0.4053 0.3824 -0.2337 + 100PHE CD1 1227 8.668 5.999 4.720 -0.8437 -0.5472 0.1468 + 100PHE HD1 1228 8.612 6.023 4.631 0.7569 -1.3243 -1.1219 + 100PHE CE1 1229 8.805 5.967 4.698 0.0003 0.3656 -0.1001 + 100PHE HE1 1230 8.844 5.953 4.599 0.7509 -2.1245 0.4624 + 100PHE CZ 1231 8.885 5.938 4.812 -0.0110 -0.2631 -0.1062 + 100PHE HZ 1232 8.988 5.904 4.804 1.1022 1.5214 3.8801 + 100PHE CD2 1233 8.693 5.973 4.962 0.2172 -0.4762 -0.4256 + 100PHE HD2 1234 8.656 5.968 5.064 2.5379 -1.0275 0.4426 + 100PHE CE2 1235 8.827 5.930 4.938 -0.8939 -0.5104 0.0267 + 100PHE HE2 1236 8.887 5.891 5.019 0.6565 0.0671 -0.8030 + 100PHE C 1237 8.438 5.761 4.805 0.7945 0.1590 -0.8898 + 100PHE O 1238 8.486 5.717 4.702 0.7379 -0.3452 0.4259 + 101LEU N 1239 8.440 5.685 4.914 -0.4114 -0.1755 0.3033 + 101LEU HN 1240 8.397 5.713 5.000 0.6844 0.2633 0.7291 + 101LEU CA 1241 8.493 5.548 4.912 0.4955 -0.1946 -0.3328 + 101LEU HA 1242 8.597 5.548 4.883 0.3822 -2.1002 -0.9125 + 101LEU CB 1243 8.494 5.482 5.050 0.1241 -0.0425 0.3820 + 101LEU HB1 1244 8.505 5.373 5.030 -0.6891 0.0645 -0.7677 + 101LEU HB2 1245 8.388 5.486 5.084 0.0101 -0.5565 0.0943 + 101LEU CG 1246 8.590 5.558 5.149 0.1588 -0.5169 0.3893 + 101LEU HG 1247 8.569 5.667 5.152 1.5186 -0.2504 1.2579 + 101LEU CD1 1248 8.559 5.514 5.297 0.5282 -0.8644 0.8596 + 101LEU HD11 1249 8.461 5.539 5.342 0.4351 -1.0936 0.7867 + 101LEU HD12 1250 8.629 5.552 5.375 -1.1032 0.4069 1.7584 + 101LEU HD13 1251 8.556 5.403 5.300 -0.8507 -0.8693 0.1626 + 101LEU CD2 1252 8.738 5.542 5.110 -0.1074 0.0212 0.2814 + 101LEU HD21 1253 8.781 5.440 5.122 -0.7440 -0.3113 -0.2434 + 101LEU HD22 1254 8.804 5.619 5.156 0.2748 1.0595 -1.8480 + 101LEU HD23 1255 8.741 5.577 5.005 0.9923 -0.5972 0.0859 + 101LEU C 1256 8.430 5.456 4.805 0.5311 0.4438 -0.2319 + 101LEU O 1257 8.493 5.392 4.719 -0.2098 -0.1283 -0.2775 + 102THR N 1258 8.290 5.445 4.810 -0.9484 0.1196 -0.0459 + 102THR HN 1259 8.231 5.485 4.879 -1.9765 -0.6353 -0.4594 + 102THR CA 1260 8.227 5.360 4.711 0.1132 0.0281 -0.0539 + 102THR HA 1261 8.262 5.260 4.730 2.1850 0.6186 -0.5176 + 102THR CB 1262 8.069 5.364 4.740 -0.4635 0.4370 -0.3700 + 102THR HB 1263 8.047 5.472 4.729 2.2050 1.0983 0.1746 + 102THR OG1 1264 8.029 5.322 4.872 -0.1836 0.1774 0.0587 + 102THR HG1 1265 8.060 5.388 4.935 -3.5240 1.9401 0.0405 + 102THR CG2 1266 7.982 5.287 4.641 -0.9929 -0.5362 0.3107 + 102THR HG21 1267 8.014 5.181 4.631 -2.2857 -0.7669 -2.4741 + 102THR HG22 1268 7.996 5.321 4.536 -0.5771 0.5931 0.7191 + 102THR HG23 1269 7.872 5.293 4.658 -1.1131 -0.5062 -0.4314 + 102THR C 1270 8.245 5.401 4.563 0.4434 0.2199 -0.0574 + 102THR O 1271 8.244 5.323 4.472 -0.3981 -0.3078 0.7288 + 103GLY N 1272 8.257 5.535 4.546 -0.2312 -0.1664 -0.6102 + 103GLY HN 1273 8.257 5.585 4.633 0.1494 -1.2832 0.0565 + 103GLY CA 1274 8.297 5.587 4.416 1.0998 0.0374 -1.0179 + 103GLY HA1 1275 8.291 5.517 4.334 2.1056 1.4879 -2.3844 + 103GLY HA2 1276 8.396 5.626 4.436 0.3497 1.5548 -0.0439 + 103GLY C 1277 8.206 5.690 4.357 -0.0712 -0.6794 0.2380 + 103GLY O 1278 8.224 5.727 4.240 0.3963 0.6861 0.7588 + 104LEU N 1279 8.107 5.732 4.435 -0.4434 -0.1997 0.3139 + 104LEU HN 1280 8.096 5.701 4.530 -2.4904 2.3900 1.0413 + 104LEU CA 1281 8.000 5.820 4.387 -0.3016 -0.0902 -0.3417 + 104LEU HA 1282 7.971 5.803 4.284 -1.3024 1.3127 -0.3225 + 104LEU CB 1283 7.880 5.792 4.472 0.1773 0.3218 -0.1351 + 104LEU HB1 1284 7.793 5.856 4.443 1.4631 2.8546 1.2384 + 104LEU HB2 1285 7.914 5.815 4.575 1.2862 1.4792 -0.7390 + 104LEU CG 1286 7.844 5.639 4.486 -1.0450 -0.2985 0.2544 + 104LEU HG 1287 7.927 5.575 4.526 -0.6746 -0.7825 -1.2143 + 104LEU CD1 1288 7.728 5.611 4.583 -0.6879 -0.2863 -0.5456 + 104LEU HD11 1289 7.730 5.502 4.605 0.0878 -0.5417 -1.7692 + 104LEU HD12 1290 7.632 5.643 4.536 -0.9219 1.6167 1.0936 + 104LEU HD13 1291 7.753 5.668 4.675 0.1724 -0.9623 -0.3429 + 104LEU CD2 1292 7.823 5.590 4.342 0.2137 1.1268 1.1533 + 104LEU HD21 1293 7.909 5.594 4.273 0.1489 0.7188 1.0430 + 104LEU HD22 1294 7.734 5.640 4.299 0.5188 0.0508 -0.8293 + 104LEU HD23 1295 7.791 5.484 4.337 -3.2066 2.0512 1.1170 + 104LEU C 1296 8.032 5.968 4.396 -0.4485 -0.2860 0.9019 + 104LEU O 1297 7.980 6.047 4.317 0.1070 0.1213 0.3155 + 105ILE N 1298 8.131 6.014 4.472 0.0119 -0.3620 -0.1187 + 105ILE HN 1299 8.190 5.960 4.531 1.6460 0.9660 -0.4526 + 105ILE CA 1300 8.166 6.153 4.479 0.5296 -0.0777 -0.0199 + 105ILE HA 1301 8.137 6.195 4.383 -0.2601 0.4929 0.4571 + 105ILE CB 1302 8.081 6.233 4.586 -0.1211 0.1029 0.6964 + 105ILE HB 1303 7.972 6.215 4.570 0.2581 -0.5507 -1.6191 + 105ILE CG2 1304 8.128 6.180 4.725 0.5462 0.4162 -0.1747 + 105ILE HG21 1305 8.054 6.208 4.804 -0.0095 1.3384 -0.9986 + 105ILE HG22 1306 8.232 6.206 4.753 0.4557 -1.1995 1.9550 + 105ILE HG23 1307 8.122 6.069 4.733 1.8513 0.3163 -0.4449 + 105ILE CG1 1308 8.106 6.390 4.590 0.3749 0.7980 -0.3575 + 105ILE HG11 1309 8.075 6.414 4.487 -1.3120 -2.1804 -0.6905 + 105ILE HG12 1310 8.214 6.409 4.608 0.4455 -0.7934 1.2394 + 105ILE CD 1311 8.019 6.465 4.697 -0.3808 -0.4478 -0.1879 + 105ILE HD1 1312 7.911 6.463 4.668 -0.3532 -0.1823 -0.3157 + 105ILE HD2 1313 8.041 6.571 4.719 -2.6227 0.4273 -1.7995 + 105ILE HD3 1314 8.031 6.411 4.793 -0.7844 1.4050 0.9560 + 105ILE C 1315 8.309 6.189 4.498 0.2199 0.3579 -0.1040 + 105ILE O 1316 8.385 6.113 4.559 -0.2177 -0.5701 0.0541 + 106SER N 1317 8.351 6.301 4.435 -0.1828 0.7522 -0.8656 + 106SER HN 1318 8.304 6.342 4.357 3.2349 3.8849 -1.5552 + 106SER CA 1319 8.486 6.344 4.447 0.7212 -0.4686 0.2134 + 106SER HA 1320 8.545 6.253 4.444 3.1875 0.8970 2.5862 + 106SER CB 1321 8.535 6.431 4.323 0.4496 -0.1852 -0.8417 + 106SER HB1 1322 8.517 6.374 4.230 -0.2717 -1.0893 -0.1753 + 106SER HB2 1323 8.642 6.458 4.334 -0.3830 3.0676 0.4004 + 106SER OG 1324 8.455 6.549 4.319 -0.0061 0.1018 -0.5127 + 106SER HG1 1325 8.375 6.510 4.283 0.5827 -2.1300 0.4154 + 106SER C 1326 8.532 6.398 4.583 -0.2544 0.5562 0.0978 + 106SER O 1327 8.467 6.455 4.674 -0.1708 -0.3049 0.2197 + 107LEU N 1328 8.669 6.377 4.609 0.3118 0.4971 -0.2095 + 107LEU HN 1329 8.725 6.317 4.551 -1.3336 -0.0943 -1.2625 + 107LEU CA 1330 8.742 6.427 4.730 0.5204 -0.3143 1.2281 + 107LEU HA 1331 8.685 6.394 4.815 -1.8348 0.0328 -0.1238 + 107LEU CB 1332 8.882 6.366 4.732 0.2876 0.1691 0.3299 + 107LEU HB1 1333 8.938 6.382 4.638 -0.9338 -1.0820 -0.6552 + 107LEU HB2 1334 8.859 6.257 4.727 -2.6123 0.7591 -2.8323 + 107LEU CG 1335 8.969 6.408 4.856 0.2238 0.4133 0.5349 + 107LEU HG 1336 8.997 6.515 4.846 0.1065 0.2346 -2.4239 + 107LEU CD1 1337 8.891 6.384 4.981 -0.0502 -0.3546 0.0707 + 107LEU HD11 1338 8.804 6.453 4.983 0.0728 -0.0748 -1.8878 + 107LEU HD12 1339 8.972 6.405 5.054 1.0268 -1.1266 -0.8551 + 107LEU HD13 1340 8.860 6.278 4.987 1.2621 -0.7426 0.1907 + 107LEU CD2 1341 9.103 6.333 4.852 0.0223 0.5993 0.3166 + 107LEU HD21 1342 9.094 6.223 4.865 -0.8611 0.5382 -0.6976 + 107LEU HD22 1343 9.167 6.369 4.936 -1.2900 2.1248 0.7106 + 107LEU HD23 1344 9.152 6.362 4.757 -0.7149 -0.0264 -0.2610 + 107LEU C 1345 8.746 6.580 4.736 -0.7812 -0.0977 -0.0554 + 107LEU O 1346 8.745 6.648 4.840 -0.4190 0.0377 -0.5501 + 108SER N 1347 8.749 6.654 4.620 -0.1236 0.0421 0.2023 + 108SER HN 1348 8.748 6.609 4.531 0.1628 -1.4630 0.9366 + 108SER CA 1349 8.735 6.797 4.625 -0.7538 -0.6250 -0.3474 + 108SER HA 1350 8.799 6.841 4.699 -1.9768 1.5395 -0.4933 + 108SER CB 1351 8.769 6.882 4.495 0.0442 0.3872 0.7198 + 108SER HB1 1352 8.868 6.869 4.446 -2.0397 0.1912 -4.0856 + 108SER HB2 1353 8.745 6.990 4.506 -0.3431 0.4262 -0.3654 + 108SER OG 1354 8.690 6.820 4.387 -0.3101 0.2025 0.4830 + 108SER HG1 1355 8.733 6.741 4.355 -1.1145 0.5591 -1.6595 + 108SER C 1356 8.607 6.854 4.677 -0.0532 -0.2881 0.0565 + 108SER O 1357 8.609 6.949 4.755 -0.2393 0.5659 -0.0540 + 109LYS N 1358 8.499 6.784 4.632 -0.3148 -0.1702 -1.0465 + 109LYS HN 1359 8.509 6.713 4.563 -1.0235 0.3323 -1.6792 + 109LYS CA 1360 8.369 6.798 4.695 0.1702 0.1067 0.1638 + 109LYS HA 1361 8.345 6.902 4.678 0.4852 0.3504 1.1354 + 109LYS CB 1362 8.255 6.730 4.613 -0.0602 -0.3383 -0.3113 + 109LYS HB1 1363 8.160 6.755 4.664 -0.2437 1.8836 -1.6270 + 109LYS HB2 1364 8.262 6.619 4.620 -1.6638 -0.3767 1.5460 + 109LYS CG 1365 8.241 6.787 4.476 -0.3074 0.1361 0.2218 + 109LYS HG1 1366 8.328 6.760 4.412 -2.4402 -2.1293 -1.9061 + 109LYS HG2 1367 8.231 6.897 4.491 -0.3801 0.1461 0.0971 + 109LYS CD 1368 8.110 6.747 4.399 -0.0294 -0.1161 -0.4314 + 109LYS HD1 1369 8.027 6.776 4.468 0.6682 0.5402 0.1509 + 109LYS HD2 1370 8.115 6.637 4.406 -0.5867 -0.1988 -1.1176 + 109LYS CE 1371 8.084 6.796 4.262 0.2714 0.1648 0.2034 + 109LYS HE1 1372 8.086 6.906 4.254 1.6531 0.0979 -0.7191 + 109LYS HE2 1373 7.985 6.762 4.224 1.3638 -2.6134 -0.3943 + 109LYS NZ 1374 8.189 6.751 4.164 0.2119 -0.1102 0.6597 + 109LYS HZ1 1375 8.277 6.806 4.172 0.5429 -0.6696 0.9071 + 109LYS HZ2 1376 8.157 6.770 4.067 0.9685 -0.2337 0.3862 + 109LYS HZ3 1377 8.219 6.652 4.176 -2.0731 -0.7155 2.0666 + 109LYS C 1378 8.352 6.764 4.842 0.0546 -0.3406 -0.1843 + 109LYS O 1379 8.287 6.841 4.915 0.2275 0.4209 0.5554 + 110THR N 1380 8.422 6.650 4.881 -0.2515 -0.5662 0.2049 + 110THR HN 1381 8.462 6.595 4.807 1.8444 1.2517 -0.0990 + 110THR CA 1382 8.415 6.600 5.021 0.2855 0.8004 0.3201 + 110THR HA 1383 8.313 6.605 5.054 0.0296 1.8492 -0.5372 + 110THR CB 1384 8.477 6.461 5.018 -0.0918 0.4555 -0.0986 + 110THR HB 1385 8.579 6.483 4.982 0.5501 1.5485 2.2330 + 110THR OG1 1386 8.401 6.374 4.933 -0.4030 0.0960 0.5328 + 110THR HG1 1387 8.381 6.428 4.857 0.2524 -2.3514 -1.4947 + 110THR CG2 1388 8.482 6.389 5.151 -0.5218 -0.3833 -0.0413 + 110THR HG21 1389 8.524 6.456 5.229 0.6709 -1.7211 0.4948 + 110THR HG22 1390 8.543 6.298 5.134 -1.2083 -0.8660 0.0536 + 110THR HG23 1391 8.377 6.370 5.183 -0.5087 -0.7149 -0.1977 + 110THR C 1392 8.488 6.686 5.118 -0.3094 -0.8839 -0.6597 + 110THR O 1393 8.448 6.702 5.234 -0.3616 -0.0298 -0.3295 + 111PHE N 1394 8.601 6.747 5.076 0.1098 0.0933 0.7061 + 111PHE HN 1395 8.633 6.737 4.982 0.6537 -0.9676 0.9901 + 111PHE CA 1396 8.670 6.851 5.154 -0.4874 0.8670 0.1878 + 111PHE HA 1397 8.673 6.811 5.255 -1.2943 0.1638 -0.0573 + 111PHE CB 1398 8.812 6.873 5.097 0.3032 -0.1594 0.4027 + 111PHE HB1 1399 8.796 6.912 4.994 -1.9865 0.9215 1.1028 + 111PHE HB2 1400 8.878 6.783 5.092 -1.6423 -1.8062 2.3645 + 111PHE CG 1401 8.884 6.972 5.189 0.6990 -0.2126 0.8948 + 111PHE CD1 1402 8.957 7.075 5.128 -0.0514 0.1048 -0.2354 + 111PHE HD1 1403 8.958 7.084 5.021 1.0097 1.9802 -0.1150 + 111PHE CE1 1404 9.042 7.155 5.205 -0.2459 0.0136 -0.2790 + 111PHE HE1 1405 9.092 7.242 5.165 -1.1013 1.1817 1.1187 + 111PHE CZ 1406 9.058 7.134 5.346 -0.5108 -0.8364 0.0988 + 111PHE HZ 1407 9.124 7.201 5.399 -0.5385 -0.5589 -0.2151 + 111PHE CD2 1408 8.892 6.958 5.330 -0.6056 0.7526 0.3769 + 111PHE HD2 1409 8.832 6.880 5.376 -0.6211 0.6223 0.1386 + 111PHE CE2 1410 8.974 7.042 5.406 0.0446 0.3601 -0.5841 + 111PHE HE2 1411 8.980 7.018 5.511 2.9591 1.9447 -0.2895 + 111PHE C 1412 8.589 6.978 5.171 -0.0640 0.2157 0.1098 + 111PHE O 1413 8.583 7.033 5.278 0.1918 0.8703 -0.5189 + 112ILE N 1414 8.525 7.033 5.065 -0.0160 -0.3021 -0.5557 + 112ILE HN 1415 8.521 7.004 4.970 -1.0611 -0.6219 -0.4359 + 112ILE CA 1416 8.445 7.153 5.095 -0.7158 0.3872 -0.5752 + 112ILE HA 1417 8.505 7.217 5.157 -0.4158 -0.1421 -0.3084 + 112ILE CB 1418 8.415 7.239 4.973 -0.0920 0.6001 0.0066 + 112ILE HB 1419 8.514 7.249 4.924 -1.4086 0.6061 -2.8493 + 112ILE CG2 1420 8.324 7.167 4.868 -0.7979 0.7331 0.8244 + 112ILE HG21 1421 8.216 7.144 4.880 -1.0441 -0.5926 -2.7689 + 112ILE HG22 1422 8.371 7.069 4.844 -1.1807 -0.2568 3.6598 + 112ILE HG23 1423 8.325 7.221 4.771 1.7014 1.2003 1.0472 + 112ILE CG1 1424 8.357 7.370 5.005 -0.0817 -0.7516 0.3273 + 112ILE HG11 1425 8.422 7.418 5.082 0.4670 -0.1321 -0.5014 + 112ILE HG12 1426 8.251 7.370 5.039 -1.2956 -2.1134 -3.0527 + 112ILE CD 1427 8.360 7.466 4.893 0.4601 -0.4550 0.0847 + 112ILE HD1 1428 8.274 7.450 4.825 1.6230 -1.3319 -1.2415 + 112ILE HD2 1429 8.448 7.457 4.826 -0.6995 3.1630 -2.2187 + 112ILE HD3 1430 8.358 7.569 4.933 -3.0002 0.5866 -2.2985 + 112ILE C 1431 8.318 7.125 5.181 -0.5941 0.4129 -0.2868 + 112ILE O 1432 8.293 7.188 5.284 -0.3689 0.6462 -0.3507 + 113TYR N 1433 8.241 7.018 5.140 0.8192 -0.3161 0.4159 + 113TYR HN 1434 8.269 6.964 5.061 -0.2696 0.5302 -0.6005 + 113TYR CA 1435 8.121 6.981 5.213 -0.5334 0.1951 0.7175 + 113TYR HA 1436 8.057 7.068 5.214 0.1385 0.8704 -2.4791 + 113TYR CB 1437 8.040 6.865 5.156 -0.7342 -0.1596 0.3974 + 113TYR HB1 1438 7.950 6.841 5.218 0.7998 -3.9118 1.5045 + 113TYR HB2 1439 8.091 6.766 5.150 -3.2946 -1.5578 -0.0036 + 113TYR CG 1440 7.984 6.874 5.019 -0.0782 -0.3261 -0.5717 + 113TYR CD1 1441 7.915 6.761 4.972 0.1460 0.8606 0.0032 + 113TYR HD1 1442 7.905 6.680 5.043 0.2076 0.5987 -0.2817 + 113TYR CE1 1443 7.854 6.761 4.841 -0.3177 0.1827 0.2295 + 113TYR HE1 1444 7.804 6.673 4.806 1.6929 -0.3440 -1.5916 + 113TYR CZ 1445 7.860 6.883 4.761 -0.7076 0.2037 0.1334 + 113TYR OH 1446 7.831 6.874 4.625 0.1131 0.3676 0.2766 + 113TYR HH 1447 7.781 6.796 4.602 -0.2966 0.4270 0.9379 + 113TYR CD2 1448 7.986 6.993 4.946 0.0131 0.3628 -0.5223 + 113TYR HD2 1449 8.024 7.085 4.988 -2.1536 0.7294 0.7906 + 113TYR CE2 1450 7.930 6.993 4.817 -0.8136 0.1871 -0.1061 + 113TYR HE2 1451 7.950 7.081 4.758 -0.2124 0.2997 0.2603 + 113TYR C 1452 8.148 6.941 5.369 1.0506 0.1025 0.0829 + 113TYR O 1453 8.081 6.980 5.454 -0.1917 -0.0261 0.2085 + 114ILE N 1454 8.250 6.860 5.399 -0.0909 0.0378 -0.1918 + 114ILE HN 1455 8.310 6.822 5.329 -1.1150 0.1575 -1.1458 + 114ILE CA 1456 8.286 6.824 5.543 -0.1255 -0.0560 -0.1846 + 114ILE HA 1457 8.194 6.797 5.592 -0.1476 -0.2643 -0.3402 + 114ILE CB 1458 8.382 6.704 5.565 0.3122 0.4485 0.4979 + 114ILE HB 1459 8.477 6.723 5.511 1.8123 -0.2789 2.7712 + 114ILE CG2 1460 8.417 6.687 5.716 -0.2293 -0.4668 0.2743 + 114ILE HG21 1461 8.331 6.646 5.771 1.1059 -2.1784 1.1829 + 114ILE HG22 1462 8.446 6.784 5.763 -0.9751 0.3980 -0.9984 + 114ILE HG23 1463 8.504 6.619 5.728 0.7049 0.2656 -1.7347 + 114ILE CG1 1464 8.324 6.573 5.496 -0.5458 -0.9875 -0.1767 + 114ILE HG11 1465 8.311 6.595 5.387 0.8323 2.7370 0.2437 + 114ILE HG12 1466 8.220 6.558 5.530 -0.8073 -1.8323 -1.2871 + 114ILE CD 1467 8.399 6.440 5.524 -0.2819 0.1707 0.1288 + 114ILE HD1 1468 8.392 6.405 5.629 -2.3771 -1.0671 -0.3637 + 114ILE HD2 1469 8.506 6.449 5.497 -0.1705 1.8478 1.0009 + 114ILE HD3 1470 8.362 6.363 5.453 -0.2729 1.4093 -1.2659 + 114ILE C 1471 8.336 6.950 5.614 -0.7291 -0.1794 0.4231 + 114ILE O 1472 8.309 6.964 5.732 0.0640 0.3157 -0.3180 + 115LEU N 1473 8.414 7.037 5.548 0.7265 -0.0899 0.1740 + 115LEU HN 1474 8.444 7.014 5.456 1.1121 -0.3217 0.3583 + 115LEU CA 1475 8.470 7.159 5.605 0.0470 -0.0809 0.2425 + 115LEU HA 1476 8.526 7.135 5.694 -0.4049 0.0387 0.5627 + 115LEU CB 1477 8.572 7.223 5.505 0.3999 0.1180 -0.6809 + 115LEU HB1 1478 8.530 7.239 5.403 -0.5957 0.0137 -0.2980 + 115LEU HB2 1479 8.655 7.150 5.498 0.5540 0.0784 1.0792 + 115LEU CG 1480 8.636 7.347 5.557 0.3251 -0.1227 -0.1612 + 115LEU HG 1481 8.559 7.427 5.555 -0.1760 -0.6096 -0.4346 + 115LEU CD1 1482 8.702 7.332 5.699 -1.1033 -0.6634 -0.6350 + 115LEU HD11 1483 8.626 7.288 5.768 -0.8091 -1.5403 -0.8531 + 115LEU HD12 1484 8.739 7.428 5.741 -1.3149 -1.0541 0.4789 + 115LEU HD13 1485 8.784 7.258 5.691 1.0613 1.5355 0.1530 + 115LEU CD2 1486 8.740 7.385 5.450 0.1429 0.6837 0.5382 + 115LEU HD21 1487 8.832 7.323 5.452 0.8891 1.7760 2.1936 + 115LEU HD22 1488 8.784 7.484 5.475 1.7058 0.2407 -0.3558 + 115LEU HD23 1489 8.695 7.385 5.348 0.6786 -1.5956 0.2452 + 115LEU C 1490 8.354 7.260 5.634 -0.3073 0.0766 -0.2733 + 115LEU O 1491 8.350 7.308 5.747 0.2045 -0.4474 -0.0269 + 116ALA N 1492 8.266 7.282 5.538 -0.2131 -0.3172 0.0923 + 116ALA HN 1493 8.278 7.239 5.449 0.7657 -1.2161 0.6431 + 116ALA CA 1494 8.141 7.356 5.565 -0.3571 0.7979 -0.1138 + 116ALA HA 1495 8.162 7.457 5.595 -2.3898 1.1055 0.4293 + 116ALA CB 1496 8.048 7.353 5.445 -0.5375 0.3798 0.4488 + 116ALA HB1 1497 7.957 7.416 5.461 -0.9370 -0.0689 -0.0529 + 116ALA HB2 1498 8.017 7.248 5.425 0.6031 0.1050 0.0642 + 116ALA HB3 1499 8.109 7.388 5.360 2.0347 -0.9827 1.6132 + 116ALA C 1500 8.065 7.292 5.681 -0.0248 0.2389 -0.2335 + 116ALA O 1501 8.020 7.356 5.777 -0.6331 0.1607 -0.8238 + 117GLN N 1502 8.044 7.158 5.689 0.1938 0.7607 -0.1353 + 117GLN HN 1503 8.074 7.099 5.615 -1.3699 0.1900 -0.3334 + 117GLN CA 1504 7.976 7.097 5.802 0.3299 -1.1914 0.4191 + 117GLN HA 1505 7.874 7.133 5.807 0.8579 0.5807 -0.6224 + 117GLN CB 1506 7.942 6.947 5.773 -0.0845 -0.2606 -0.0816 + 117GLN HB1 1507 7.921 6.905 5.874 0.0712 0.6100 0.3227 + 117GLN HB2 1508 8.035 6.903 5.732 0.1881 -0.3824 0.6435 + 117GLN CG 1509 7.826 6.942 5.671 0.2923 -1.4758 -0.3932 + 117GLN HG1 1510 7.861 6.984 5.575 0.5031 2.0543 1.0687 + 117GLN HG2 1511 7.737 6.997 5.708 0.0911 -2.2386 0.2903 + 117GLN CD 1512 7.773 6.801 5.655 -0.2598 0.6194 0.6963 + 117GLN OE1 1513 7.855 6.712 5.626 -0.0232 0.1972 0.3525 + 117GLN NE2 1514 7.642 6.774 5.659 0.1365 -0.0935 -0.3333 + 117GLN HE21 1515 7.564 6.836 5.653 0.2129 0.2829 1.6723 + 117GLN HE22 1516 7.629 6.676 5.649 -1.4863 0.0251 0.4436 + 117GLN C 1517 8.045 7.116 5.942 0.0940 0.0645 -0.6458 + 117GLN O 1518 7.976 7.149 6.036 -0.2340 0.0346 0.1711 + 118CYS N 1519 8.178 7.106 5.956 -0.4481 0.1970 0.3194 + 118CYS HN 1520 8.230 7.073 5.877 0.2554 -0.0892 0.8891 + 118CYS CA 1521 8.252 7.145 6.072 0.3527 0.1858 0.2633 + 118CYS HA 1522 8.196 7.102 6.154 -1.8198 -1.8504 -2.0844 + 118CYS CB 1523 8.407 7.096 6.073 -0.1622 -0.0380 -0.3046 + 118CYS HB1 1524 8.439 7.101 6.179 1.2036 -2.1235 -0.5466 + 118CYS HB2 1525 8.475 7.158 6.010 0.2491 -0.3130 -0.1368 + 118CYS SG 1526 8.427 6.927 6.015 0.1892 0.3153 -0.2697 + 118CYS HG1 1527 8.406 6.965 5.890 2.3770 0.7318 -0.5469 + 118CYS C 1528 8.242 7.295 6.099 0.9678 -0.2101 -0.0582 + 118CYS O 1529 8.210 7.329 6.212 -0.5186 -0.1115 0.0395 + 119VAL N 1530 8.255 7.388 5.996 -0.7538 0.5768 -0.5172 + 119VAL HN 1531 8.301 7.358 5.913 1.6925 -0.5428 1.1255 + 119VAL CA 1532 8.240 7.529 6.015 0.0609 -0.4325 0.5852 + 119VAL HA 1533 8.303 7.561 6.096 -0.7796 -1.2371 1.5798 + 119VAL CB 1534 8.288 7.614 5.894 -0.5492 0.4271 0.9684 + 119VAL HB 1535 8.239 7.581 5.800 0.5256 2.3399 -0.3345 + 119VAL CG1 1536 8.261 7.759 5.915 -0.1872 0.0492 -0.3654 + 119VAL HG11 1537 8.317 7.819 5.841 -1.0232 1.1729 -0.1164 + 119VAL HG12 1538 8.299 7.790 6.015 0.4807 1.9381 -1.1606 + 119VAL HG13 1539 8.154 7.790 5.925 -0.1009 0.4610 -0.7086 + 119VAL CG2 1540 8.440 7.592 5.881 0.3720 -0.0633 0.3871 + 119VAL HG21 1541 8.483 7.624 5.978 0.6196 2.0640 -0.3665 + 119VAL HG22 1542 8.488 7.658 5.805 -1.5121 -0.5903 -1.3622 + 119VAL HG23 1543 8.476 7.491 5.854 0.4551 -0.0385 0.4062 + 119VAL C 1544 8.099 7.579 6.059 -0.3791 -0.5289 -1.0138 + 119VAL O 1545 8.089 7.666 6.148 0.5086 0.0094 0.3524 + 120GLY N 1546 7.991 7.523 6.012 0.6324 -0.2001 0.0250 + 120GLY HN 1547 8.004 7.466 5.932 1.2318 -0.5528 0.3666 + 120GLY CA 1548 7.851 7.545 6.058 -0.1238 0.1088 -0.7095 + 120GLY HA1 1549 7.775 7.499 5.996 -1.2202 0.4046 0.3718 + 120GLY HA2 1550 7.835 7.652 6.056 -1.9241 -0.0789 0.7735 + 120GLY C 1551 7.823 7.498 6.195 0.2869 -0.3375 -0.5152 + 120GLY O 1552 7.746 7.551 6.275 -0.0672 -0.6619 0.3691 + 121ALA N 1553 7.894 7.396 6.237 0.6576 -0.3904 -0.1902 + 121ALA HN 1554 7.957 7.347 6.178 2.1873 -0.2166 1.2349 + 121ALA CA 1555 7.890 7.343 6.369 -0.1515 -0.9320 -0.3213 + 121ALA HA 1556 7.786 7.324 6.389 -0.6951 -0.6600 -2.5812 + 121ALA CB 1557 7.959 7.210 6.384 -0.4815 -0.6062 0.2072 + 121ALA HB1 1558 7.925 7.138 6.307 -2.8768 0.4077 0.2256 + 121ALA HB2 1559 7.924 7.153 6.473 -1.0662 0.8806 0.9785 + 121ALA HB3 1560 8.070 7.213 6.376 -0.4705 0.8731 0.5615 + 121ALA C 1561 7.948 7.439 6.471 -0.0682 0.8600 0.3174 + 121ALA O 1562 7.884 7.469 6.566 -0.4024 -0.2492 0.2041 + 122ILE N 1563 8.059 7.501 6.438 0.7866 0.6296 -0.0768 + 122ILE HN 1564 8.094 7.478 6.348 2.0739 0.4954 0.4394 + 122ILE CA 1565 8.117 7.616 6.510 -0.5979 -0.2537 -0.4285 + 122ILE HA 1566 8.143 7.580 6.609 1.6670 -0.1536 -0.9279 + 122ILE CB 1567 8.246 7.682 6.458 0.1213 -0.2854 -0.1749 + 122ILE HB 1568 8.224 7.735 6.363 -0.6743 1.0575 0.7110 + 122ILE CG2 1569 8.292 7.797 6.555 1.0686 0.0415 0.1931 + 122ILE HG21 1570 8.327 7.748 6.648 0.3066 0.4792 0.7243 + 122ILE HG22 1571 8.210 7.870 6.574 1.4697 0.3734 0.6537 + 122ILE HG23 1572 8.380 7.854 6.518 2.0444 -0.3039 1.8869 + 122ILE CG1 1573 8.349 7.569 6.429 0.3948 0.2415 0.1136 + 122ILE HG11 1574 8.316 7.491 6.357 -0.8839 -1.2589 2.2022 + 122ILE HG12 1575 8.363 7.515 6.525 -0.5536 -0.0385 0.1071 + 122ILE CD 1576 8.486 7.617 6.385 0.0376 -1.2488 -0.0732 + 122ILE HD1 1577 8.535 7.528 6.339 -1.1054 -2.3489 0.7618 + 122ILE HD2 1578 8.540 7.655 6.474 -1.4772 -2.6933 1.5407 + 122ILE HD3 1579 8.485 7.700 6.311 -1.3476 -0.3146 0.9521 + 122ILE C 1580 8.015 7.724 6.530 0.6653 -0.3764 -0.3775 + 122ILE O 1581 7.989 7.761 6.642 0.0489 -0.1769 -0.1968 + 123PHE N 1582 7.946 7.762 6.419 -0.2722 0.3828 -0.1935 + 123PHE HN 1583 7.981 7.729 6.332 0.6363 -1.1544 0.7290 + 123PHE CA 1584 7.840 7.861 6.419 -1.0777 -0.0636 0.6029 + 123PHE HA 1585 7.890 7.945 6.466 -0.6231 0.2277 -0.3651 + 123PHE CB 1586 7.808 7.891 6.269 0.2504 0.0519 0.9159 + 123PHE HB1 1587 7.721 7.960 6.263 1.6011 1.7136 -0.7624 + 123PHE HB2 1588 7.783 7.794 6.221 -0.8866 -0.3130 2.1998 + 123PHE CG 1589 7.922 7.943 6.185 0.2382 0.0852 -0.3657 + 123PHE CD1 1590 8.043 7.982 6.241 0.0224 -0.0729 -0.0026 + 123PHE HD1 1591 8.066 7.964 6.345 1.3758 -2.9374 -0.7024 + 123PHE CE1 1592 8.141 8.056 6.163 -0.2580 0.2167 -0.4177 + 123PHE HE1 1593 8.219 8.097 6.227 -0.8117 0.5327 0.0664 + 123PHE CZ 1594 8.103 8.092 6.032 -0.1154 -0.0079 -0.3337 + 123PHE HZ 1595 8.167 8.159 5.977 0.3356 -1.1541 -1.2468 + 123PHE CD2 1596 7.898 7.965 6.049 -0.2893 -0.1192 -0.2690 + 123PHE HD2 1597 7.806 7.925 6.010 -1.2345 1.9102 -0.2651 + 123PHE CE2 1598 7.986 8.039 5.973 0.8488 0.3497 -0.4059 + 123PHE HE2 1599 7.966 8.046 5.867 2.6402 1.3281 -0.7133 + 123PHE C 1600 7.719 7.824 6.498 -0.0037 -0.6428 -0.3097 + 123PHE O 1601 7.658 7.906 6.567 0.0745 -0.1791 0.0220 + 124GLY N 1602 7.682 7.695 6.499 0.1714 0.3109 0.0443 + 124GLY HN 1603 7.736 7.631 6.445 1.2665 2.1268 -1.1134 + 124GLY CA 1604 7.576 7.642 6.588 -0.0375 -0.5962 0.0499 + 124GLY HA1 1605 7.559 7.540 6.558 2.0962 -0.4523 -1.9583 + 124GLY HA2 1606 7.490 7.708 6.586 -0.2309 -0.8242 0.7467 + 124GLY C 1607 7.621 7.641 6.730 0.4339 0.6711 -0.2854 + 124GLY O 1608 7.540 7.672 6.825 -0.4475 0.5989 0.5920 + 125ALA N 1609 7.753 7.617 6.761 0.6571 -0.0935 -0.3374 + 125ALA HN 1610 7.828 7.589 6.701 0.8661 -1.3811 0.4834 + 125ALA CA 1611 7.789 7.620 6.902 -0.0193 -0.3309 0.2664 + 125ALA HA 1612 7.712 7.569 6.959 0.1925 -1.3936 -0.3522 + 125ALA CB 1613 7.914 7.543 6.905 -0.7044 0.0474 -0.1487 + 125ALA HB1 1614 8.000 7.591 6.855 -0.8629 -2.2170 -2.8293 + 125ALA HB2 1615 7.891 7.450 6.849 1.3840 -0.3353 -0.4385 + 125ALA HB3 1616 7.952 7.513 7.005 -0.1753 -0.8938 -0.6138 + 125ALA C 1617 7.805 7.764 6.953 0.0857 -0.0275 0.4862 + 125ALA O 1618 7.778 7.789 7.068 0.1824 0.6773 -0.1823 + 126LEU N 1619 7.838 7.862 6.874 -0.1687 0.1156 -0.3609 + 126LEU HN 1620 7.884 7.833 6.790 -0.3182 -0.2104 -0.3322 + 126LEU CA 1621 7.829 8.002 6.902 -0.3836 0.3477 -0.5219 + 126LEU HA 1622 7.894 8.018 6.987 -2.0059 0.3462 0.7590 + 126LEU CB 1623 7.889 8.082 6.785 0.0615 -0.3568 0.4347 + 126LEU HB1 1624 7.862 8.188 6.803 -2.3647 -0.8748 0.2829 + 126LEU HB2 1625 7.835 8.054 6.692 -0.0857 1.0470 0.0724 + 126LEU CG 1626 8.039 8.058 6.752 0.9797 0.2885 -0.1297 + 126LEU HG 1627 8.066 7.950 6.755 0.9445 0.2617 3.3427 + 126LEU CD1 1628 8.073 8.126 6.619 0.0582 0.5825 0.3336 + 126LEU HD11 1629 8.015 8.090 6.532 -0.3884 1.1872 0.3802 + 126LEU HD12 1630 8.180 8.097 6.608 -0.3268 -1.0971 0.7349 + 126LEU HD13 1631 8.069 8.237 6.627 -1.6290 0.4256 2.4746 + 126LEU CD2 1632 8.128 8.108 6.866 -0.4645 -0.2827 -0.3313 + 126LEU HD21 1633 8.095 8.214 6.879 -1.7327 -0.2141 -3.2423 + 126LEU HD22 1634 8.234 8.107 6.834 -0.2846 0.6578 0.2096 + 126LEU HD23 1635 8.115 8.057 6.963 -1.7872 1.5521 0.5327 + 126LEU C 1636 7.690 8.057 6.926 0.3457 -0.3927 -0.2911 + 126LEU O 1637 7.669 8.138 7.015 1.0446 0.3394 0.3607 + 127ALA N 1638 7.591 8.014 6.847 0.4395 -0.2305 -0.3734 + 127ALA HN 1639 7.614 7.952 6.772 -1.0427 -0.3201 -0.7803 + 127ALA CA 1640 7.450 8.054 6.869 1.1230 0.3638 0.1599 + 127ALA HA 1641 7.451 8.162 6.863 2.1726 0.3444 -0.0824 + 127ALA CB 1642 7.366 8.014 6.745 -0.1890 0.5439 0.0840 + 127ALA HB1 1643 7.414 8.061 6.657 -1.2254 0.0434 -0.7677 + 127ALA HB2 1644 7.259 8.042 6.756 -0.4398 -0.1585 -0.4869 + 127ALA HB3 1645 7.373 7.904 6.731 -4.1255 0.1318 0.2387 + 127ALA C 1646 7.382 8.000 6.992 0.3178 -0.3293 0.7759 + 127ALA O 1647 7.311 8.073 7.059 -0.4350 -0.0356 -0.1278 + 128LEU N 1648 7.406 7.881 7.028 -0.6249 0.2133 -0.1921 + 128LEU HN 1649 7.462 7.824 6.969 -1.3598 0.2653 -0.9602 + 128LEU CA 1650 7.377 7.823 7.158 -0.7221 -0.2631 -0.3806 + 128LEU HA 1651 7.271 7.818 7.178 -0.2104 0.9707 3.3746 + 128LEU CB 1652 7.425 7.679 7.153 0.1533 0.3614 0.8639 + 128LEU HB1 1653 7.535 7.671 7.154 0.3306 2.0863 -0.2223 + 128LEU HB2 1654 7.395 7.644 7.052 0.5508 -2.1318 1.5500 + 128LEU CG 1655 7.361 7.580 7.250 -0.5271 -0.5342 0.4925 + 128LEU HG 1656 7.378 7.474 7.222 -2.9378 -1.1222 1.0069 + 128LEU CD1 1657 7.436 7.598 7.388 0.4747 0.3591 0.0415 + 128LEU HD11 1658 7.401 7.686 7.445 0.4878 0.6268 -0.3669 + 128LEU HD12 1659 7.545 7.594 7.370 0.5908 0.1646 0.7430 + 128LEU HD13 1660 7.413 7.503 7.443 -1.6124 -0.0537 -1.4131 + 128LEU CD2 1661 7.212 7.575 7.263 0.5856 -0.2127 0.0326 + 128LEU HD21 1662 7.174 7.481 7.306 0.2875 -0.7137 -1.2865 + 128LEU HD22 1663 7.166 7.577 7.162 -0.4963 -0.8627 0.4985 + 128LEU HD23 1664 7.185 7.668 7.318 -1.3345 0.2188 -1.5279 + 128LEU C 1665 7.445 7.897 7.271 0.4923 -0.5420 0.7379 + 128LEU O 1666 7.389 7.927 7.375 0.4429 0.1349 -0.1094 + 129LYS N 1667 7.573 7.933 7.249 -0.5398 -0.0467 0.1372 + 129LYS HN 1668 7.619 7.909 7.165 0.8793 -3.9475 1.7934 + 129LYS CA 1669 7.650 8.017 7.338 0.2835 -0.1965 -0.2585 + 129LYS HA 1670 7.651 7.969 7.434 -2.7698 -0.4690 -0.2598 + 129LYS CB 1671 7.802 8.025 7.300 0.4228 0.2299 -0.1180 + 129LYS HB1 1672 7.805 8.057 7.194 0.0317 0.7753 0.0314 + 129LYS HB2 1673 7.851 7.925 7.307 -0.0456 0.0843 1.4903 + 129LYS CG 1674 7.882 8.129 7.378 0.2203 0.3724 -0.5055 + 129LYS HG1 1675 7.872 8.114 7.487 2.1975 -1.3074 -0.4805 + 129LYS HG2 1676 7.842 8.228 7.350 0.3795 0.0869 -1.8219 + 129LYS CD 1677 8.025 8.107 7.337 -0.0792 0.4379 0.4393 + 129LYS HD1 1678 8.036 8.124 7.228 0.3371 2.4386 0.7617 + 129LYS HD2 1679 8.061 8.004 7.358 -2.8098 -0.5898 0.4919 + 129LYS CE 1680 8.116 8.183 7.432 0.1467 -0.3180 0.7065 + 129LYS HE1 1681 8.223 8.169 7.406 0.5395 4.5366 -1.3654 + 129LYS HE2 1682 8.095 8.160 7.538 -3.7299 0.4563 0.2456 + 129LYS NZ 1683 8.093 8.330 7.417 -0.0943 0.4419 0.0940 + 129LYS HZ1 1684 8.120 8.365 7.323 -1.3553 -0.8339 -0.7914 + 129LYS HZ2 1685 8.154 8.379 7.485 0.1185 -2.2141 1.9858 + 129LYS HZ3 1686 7.993 8.354 7.431 -0.9885 -2.2397 -1.0084 + 129LYS C 1687 7.586 8.152 7.367 -0.2624 0.1854 -0.8520 + 129LYS O 1688 7.577 8.192 7.486 -0.2762 -0.3414 -0.4923 + 130ALA N 1689 7.535 8.226 7.271 -0.0441 -0.6531 -0.2971 + 130ALA HN 1690 7.565 8.213 7.177 1.0817 -0.4154 0.0066 + 130ALA CA 1691 7.460 8.350 7.291 0.6897 -0.0742 -0.0264 + 130ALA HA 1692 7.520 8.418 7.350 -1.3825 0.6727 1.3181 + 130ALA CB 1693 7.424 8.408 7.159 0.5657 -0.2896 -1.0492 + 130ALA HB1 1694 7.385 8.510 7.179 -0.1423 -0.8178 0.3897 + 130ALA HB2 1695 7.345 8.344 7.114 -0.5680 0.6231 -0.4215 + 130ALA HB3 1696 7.502 8.425 7.082 1.8406 -0.6674 0.1198 + 130ALA C 1697 7.329 8.324 7.382 -0.8442 0.2837 -0.1130 + 130ALA O 1698 7.303 8.403 7.470 0.3827 0.6187 -0.3654 + 131VAL N 1699 7.253 8.213 7.354 0.2759 -0.5947 0.1991 + 131VAL HN 1700 7.274 8.162 7.271 -0.2246 1.6019 -1.3683 + 131VAL CA 1701 7.130 8.160 7.426 -0.0019 0.1652 0.7089 + 131VAL HA 1702 7.047 8.229 7.421 0.8178 1.0964 -0.8189 + 131VAL CB 1703 7.074 8.042 7.342 0.7076 -0.2836 0.1036 + 131VAL HB 1704 7.148 7.962 7.322 0.2323 -0.7133 0.0421 + 131VAL CG1 1705 6.955 7.971 7.421 -0.5283 -0.1061 -0.1347 + 131VAL HG11 1706 6.900 7.902 7.355 0.2323 0.2281 -1.1485 + 131VAL HG12 1707 6.891 8.055 7.456 -0.4743 -0.2654 0.3599 + 131VAL HG13 1708 6.983 7.915 7.513 -1.9163 1.1666 1.1070 + 131VAL CG2 1709 7.028 8.093 7.206 0.8608 -0.1011 -0.7053 + 131VAL HG21 1710 7.102 8.125 7.129 0.3516 -1.4923 -1.8234 + 131VAL HG22 1711 6.948 8.170 7.213 1.1483 0.0697 1.5121 + 131VAL HG23 1712 6.974 8.011 7.155 0.5348 1.2372 -2.6353 + 131VAL C 1713 7.157 8.136 7.576 -0.0231 -0.4793 -0.0672 + 131VAL O 1714 7.083 8.187 7.659 -0.6350 0.3833 0.2385 + 132VAL N 1715 7.269 8.063 7.615 0.2158 -0.6790 -0.3105 + 132VAL HN 1716 7.327 8.035 7.538 2.0630 -0.9739 1.1169 + 132VAL CA 1717 7.313 8.038 7.754 0.3736 0.5941 -0.7770 + 132VAL HA 1718 7.236 7.988 7.811 1.4121 0.3378 0.4385 + 132VAL CB 1719 7.432 7.937 7.756 0.6943 -0.1742 0.0428 + 132VAL HB 1720 7.517 7.979 7.699 -0.5587 1.4649 -0.7298 + 132VAL CG1 1721 7.503 7.916 7.893 -0.4550 0.2299 -0.4826 + 132VAL HG11 1722 7.432 7.873 7.966 -0.7502 0.7711 -0.4445 + 132VAL HG12 1723 7.539 8.013 7.935 1.7174 -0.4959 -0.5536 + 132VAL HG13 1724 7.600 7.861 7.898 -0.7091 -0.1055 1.2784 + 132VAL CG2 1725 7.384 7.807 7.698 1.1717 -0.2349 -0.4735 + 132VAL HG21 1726 7.367 7.820 7.589 -1.1116 -1.3010 -0.2792 + 132VAL HG22 1727 7.289 7.778 7.746 2.2929 0.4602 2.3759 + 132VAL HG23 1728 7.449 7.719 7.716 1.5544 0.6241 3.1996 + 132VAL C 1729 7.357 8.164 7.819 0.2121 0.6150 0.4759 + 132VAL O 1730 7.336 8.187 7.934 0.2746 -0.2768 -0.2672 + 133ASN N 1731 7.415 8.255 7.741 0.4639 0.5801 -0.1288 + 133ASN HN 1732 7.425 8.237 7.643 -0.7183 -1.0910 0.0076 + 133ASN CA 1733 7.476 8.378 7.789 0.6540 -0.1147 -0.4143 + 133ASN HA 1734 7.522 8.416 7.698 2.7238 -0.5644 0.3968 + 133ASN CB 1735 7.370 8.469 7.853 0.0692 -0.0026 0.5972 + 133ASN HB1 1736 7.329 8.435 7.950 1.0759 -0.8351 0.7445 + 133ASN HB2 1737 7.282 8.475 7.786 0.3184 -0.0499 0.2673 + 133ASN CG 1738 7.418 8.611 7.870 0.0141 -0.9964 0.0598 + 133ASN OD1 1739 7.518 8.644 7.813 -0.6199 -0.2500 -0.0484 + 133ASN ND2 1740 7.341 8.701 7.938 -0.5029 0.0144 -0.2765 + 133ASN HD21 1741 7.352 8.799 7.922 -1.8862 0.0058 -1.4962 + 133ASN HD22 1742 7.248 8.682 7.967 0.1978 -0.3443 1.8968 + 133ASN C 1743 7.603 8.366 7.874 0.5729 -0.5013 0.1509 + 133ASN O 1744 7.715 8.350 7.827 -0.0160 -0.2480 0.1640 + 134SER N 1745 7.588 8.378 8.006 0.6227 -0.1560 -0.2108 + 134SER HN 1746 7.500 8.360 8.050 0.3757 0.3208 -0.5076 + 134SER CA 1747 7.707 8.399 8.090 0.0799 -0.5505 0.9658 + 134SER HA 1748 7.793 8.431 8.032 -1.8173 -0.0074 -1.7886 + 134SER CB 1749 7.680 8.520 8.188 0.5934 0.7344 0.8788 + 134SER HB1 1750 7.596 8.483 8.250 -0.7903 -0.5972 -1.6363 + 134SER HB2 1751 7.652 8.609 8.127 -0.3831 0.1814 0.5054 + 134SER OG 1752 7.799 8.561 8.256 0.4916 0.5181 -0.1348 + 134SER HG1 1753 7.867 8.582 8.192 0.5095 0.0637 -0.2731 + 134SER C 1754 7.757 8.276 8.167 0.3338 0.1981 -0.0564 + 134SER O 1755 7.865 8.277 8.225 -0.3686 -0.2390 -0.5315 + 135GLU N 1756 7.688 8.161 8.151 -0.3535 -0.3948 -0.6696 + 135GLU HN 1757 7.595 8.155 8.115 -0.2815 0.2991 -0.9763 + 135GLU CA 1758 7.732 8.045 8.222 0.7952 0.3236 -0.0834 + 135GLU HA 1759 7.794 8.065 8.308 1.7761 -0.7197 -0.5119 + 135GLU CB 1760 7.609 7.981 8.269 0.7745 -0.0008 -0.6338 + 135GLU HB1 1761 7.631 7.891 8.330 0.6719 0.0064 -0.5848 + 135GLU HB2 1762 7.546 7.938 8.188 0.5065 -2.4359 0.7580 + 135GLU CG 1763 7.515 8.083 8.355 0.4971 0.0674 -0.0787 + 135GLU HG1 1764 7.415 8.039 8.374 0.2809 0.6231 0.1124 + 135GLU HG2 1765 7.496 8.181 8.306 -0.1284 -0.1699 -0.3195 + 135GLU CD 1766 7.567 8.121 8.496 -0.8114 0.2328 0.9157 + 135GLU OE1 1767 7.573 8.240 8.530 -0.7698 -0.9605 -0.0313 + 135GLU OE2 1768 7.590 8.034 8.586 -0.3799 0.1443 -0.4168 + 135GLU C 1769 7.801 7.945 8.128 -0.3637 0.2065 -0.2631 + 135GLU O 1770 7.813 7.827 8.157 0.3963 -0.2344 -0.6868 + 136ILE N 1771 7.857 8.001 8.022 0.0156 -0.0619 0.2130 + 136ILE HN 1772 7.822 8.093 8.003 -1.0798 -0.6728 -0.9013 + 136ILE CA 1773 7.902 7.904 7.915 0.1433 0.1308 -0.4333 + 136ILE HA 1774 7.820 7.835 7.900 2.4690 -3.1898 0.9620 + 136ILE CB 1775 7.923 7.978 7.787 -0.2426 -0.9031 0.5542 + 136ILE HB 1776 7.836 8.046 7.776 1.3247 0.8913 -1.6663 + 136ILE CG2 1777 8.055 8.058 7.792 0.1836 0.5976 0.5600 + 136ILE HG21 1778 8.081 8.084 7.897 4.9018 -1.7941 0.2237 + 136ILE HG22 1779 8.047 8.146 7.725 -0.6888 1.2047 1.4290 + 136ILE HG23 1780 8.144 8.004 7.754 -0.3289 -0.7068 1.1480 + 136ILE CG1 1781 7.909 7.884 7.669 0.3237 -0.1719 -0.2766 + 136ILE HG11 1782 7.988 7.807 7.679 1.3079 0.8063 -0.2671 + 136ILE HG12 1783 7.936 7.932 7.572 -0.3300 -0.8293 -0.7923 + 136ILE CD 1784 7.773 7.817 7.659 0.7658 0.4215 -0.2619 + 136ILE HD1 1785 7.768 7.770 7.559 -2.8039 -1.1402 0.4727 + 136ILE HD2 1786 7.692 7.892 7.662 0.1523 -0.0180 -3.1543 + 136ILE HD3 1787 7.751 7.734 7.730 -2.2585 -0.5453 -2.1524 + 136ILE C 1788 8.021 7.810 7.944 -0.5784 0.6044 0.8465 + 136ILE O 1789 8.041 7.705 7.892 0.5131 1.0786 0.6722 + 137GLU N 1790 8.107 7.847 8.041 -0.0434 -0.3216 0.8075 + 137GLU HN 1791 8.079 7.930 8.090 0.2647 -2.2829 4.6592 + 137GLU CA 1792 8.214 7.772 8.103 -0.2684 0.2668 0.4313 + 137GLU HA 1793 8.245 7.681 8.054 -1.3081 -0.6607 1.4379 + 137GLU CB 1794 8.332 7.864 8.108 -0.7786 -0.0550 0.3643 + 137GLU HB1 1795 8.411 7.830 8.178 0.9846 0.9434 -1.0244 + 137GLU HB2 1796 8.293 7.965 8.134 -0.0336 0.0876 0.9563 + 137GLU CG 1797 8.402 7.867 7.968 0.0040 0.0076 0.2781 + 137GLU HG1 1798 8.354 7.916 7.881 2.0542 -0.6565 -1.3055 + 137GLU HG2 1799 8.402 7.760 7.938 -0.7587 0.0498 0.1069 + 137GLU CD 1800 8.552 7.896 7.975 -0.0269 0.0468 0.0696 + 137GLU OE1 1801 8.634 7.804 7.966 -0.4496 -0.4564 0.2489 + 137GLU OE2 1802 8.585 8.019 7.993 -0.3529 0.9195 -0.2047 + 137GLU C 1803 8.167 7.733 8.244 0.5169 -0.1617 0.3284 + 137GLU O 1804 8.255 7.698 8.321 -0.4508 0.1991 -0.2445 + 138LYS N 1805 8.037 7.732 8.284 -0.0103 0.4899 0.0528 + 138LYS HN 1806 7.970 7.780 8.229 -0.2557 0.1062 0.0114 + 138LYS CA 1807 7.993 7.657 8.403 0.2335 -0.4736 0.1792 + 138LYS HA 1808 8.057 7.684 8.485 -0.2189 -0.6488 0.5944 + 138LYS CB 1809 7.848 7.703 8.448 -1.2331 0.1996 0.0860 + 138LYS HB1 1810 7.821 7.658 8.546 2.1627 1.4079 1.7363 + 138LYS HB2 1811 7.776 7.680 8.367 -0.1283 0.8655 -1.1148 + 138LYS CG 1812 7.852 7.852 8.497 -0.6736 -0.1426 -0.4140 + 138LYS HG1 1813 7.751 7.884 8.528 -0.7510 -0.5168 -0.2779 + 138LYS HG2 1814 7.896 7.915 8.416 1.2653 -2.4806 -1.3255 + 138LYS CD 1815 7.936 7.874 8.623 -0.2870 0.7253 0.0325 + 138LYS HD1 1816 8.038 7.838 8.597 -1.0052 0.1026 -2.2278 + 138LYS HD2 1817 7.893 7.803 8.696 -0.3453 -2.3407 -2.7437 + 138LYS CE 1818 7.941 8.020 8.667 0.6049 0.3006 0.0557 + 138LYS HE1 1819 7.958 8.080 8.576 -1.5769 0.3445 -0.3854 + 138LYS HE2 1820 8.014 8.053 8.745 1.1473 0.9290 -0.7060 + 138LYS NZ 1821 7.809 8.064 8.732 -0.2143 -0.1510 0.6282 + 138LYS HZ1 1822 7.799 8.000 8.813 -3.2552 -1.7923 -0.8872 + 138LYS HZ2 1823 7.730 8.060 8.664 0.7725 1.2748 -0.6768 + 138LYS HZ3 1824 7.828 8.160 8.767 1.4668 0.0177 -0.6004 + 138LYS C 1825 8.000 7.505 8.383 0.1730 -1.0027 -0.5178 + 138LYS O 1826 7.985 7.451 8.270 0.3510 0.6729 0.4345 + 139THR N 1827 8.031 7.429 8.488 -0.8822 0.1142 -0.2171 + 139THR HN 1828 8.050 7.474 8.575 -1.1668 -1.8700 0.9258 + 139THR CA 1829 8.043 7.282 8.481 0.1224 -0.2190 -0.1583 + 139THR HA 1830 8.123 7.262 8.411 1.6071 0.9254 1.1500 + 139THR CB 1831 8.094 7.222 8.612 -0.2177 -0.0936 -0.8022 + 139THR HB 1832 8.016 7.231 8.691 -1.6940 1.2026 -2.3171 + 139THR OG1 1833 8.206 7.298 8.655 -0.2926 -0.2375 0.6507 + 139THR HG1 1834 8.165 7.377 8.692 -0.4453 -0.5150 1.0913 + 139THR CG2 1835 8.135 7.077 8.590 -0.4108 -0.1522 -0.1121 + 139THR HG21 1836 8.179 7.033 8.682 -0.4340 0.2980 0.1152 + 139THR HG22 1837 8.212 7.061 8.511 0.5215 2.9356 0.0458 + 139THR HG23 1838 8.051 7.013 8.555 -0.2363 0.4302 -1.7099 + 139THR C 1839 7.920 7.196 8.437 0.0202 -0.8270 1.1677 + 139THR O 1840 7.938 7.097 8.370 -0.2972 -0.3313 0.4272 + 140TYR N 1841 7.796 7.242 8.469 0.3819 0.7374 0.3100 + 140TYR HN 1842 7.778 7.332 8.508 -0.5906 1.0700 -0.8406 + 140TYR CA 1843 7.677 7.175 8.413 0.0138 -0.2640 0.0471 + 140TYR HA 1844 7.695 7.069 8.428 -0.2388 -0.4061 -0.6412 + 140TYR CB 1845 7.561 7.214 8.507 0.3213 0.7397 -0.4195 + 140TYR HB1 1846 7.602 7.233 8.608 0.2011 -0.9311 -0.0209 + 140TYR HB2 1847 7.484 7.135 8.520 1.1728 -0.0872 -0.2668 + 140TYR CG 1848 7.495 7.342 8.476 -0.6135 0.2898 -0.8341 + 140TYR CD1 1849 7.393 7.344 8.390 0.6130 -0.2243 -0.5655 + 140TYR HD1 1850 7.355 7.256 8.341 -1.7289 1.1284 -1.3626 + 140TYR CE1 1851 7.321 7.464 8.368 0.1126 -0.7084 -0.1925 + 140TYR HE1 1852 7.238 7.464 8.299 -0.9915 -0.7382 1.1043 + 140TYR CZ 1853 7.358 7.586 8.436 -0.1887 0.1954 0.6093 + 140TYR OH 1854 7.297 7.706 8.406 -0.1659 0.4422 0.3625 + 140TYR HH 1855 7.322 7.766 8.476 0.3869 0.8738 -0.1991 + 140TYR CD2 1856 7.541 7.461 8.532 -0.5126 0.6041 0.3540 + 140TYR HD2 1857 7.632 7.469 8.590 -0.3839 0.6690 0.1438 + 140TYR CE2 1858 7.481 7.586 8.509 -0.1352 -0.1197 0.4171 + 140TYR HE2 1859 7.530 7.675 8.546 1.2203 0.1382 -1.8523 + 140TYR C 1860 7.663 7.213 8.263 -0.1454 -0.3590 -0.6787 + 140TYR O 1861 7.622 7.135 8.180 0.4441 0.6053 -0.0071 + 141SER N 1862 7.704 7.332 8.216 -0.0003 -0.0161 -0.3921 + 141SER HN 1863 7.742 7.398 8.280 -2.0441 -1.2107 2.2045 + 141SER CA 1864 7.715 7.356 8.073 0.3218 0.0104 -0.1199 + 141SER HA 1865 7.615 7.341 8.036 -0.5643 0.0985 2.1254 + 141SER CB 1866 7.748 7.509 8.040 -0.2424 -0.6248 -0.5212 + 141SER HB1 1867 7.858 7.518 8.053 -0.2024 -0.0033 -1.2152 + 141SER HB2 1868 7.692 7.570 8.115 0.0667 -0.7475 -0.1855 + 141SER OG 1869 7.709 7.534 7.907 0.3777 -0.1397 0.5652 + 141SER HG1 1870 7.613 7.527 7.903 0.3902 -0.8444 1.3660 + 141SER C 1871 7.819 7.263 8.005 -0.5127 0.0859 -0.1568 + 141SER O 1872 7.790 7.188 7.918 0.2415 -0.4749 0.5815 + 142LEU N 1873 7.943 7.257 8.054 -0.3074 -0.6521 -0.3330 + 142LEU HN 1874 7.971 7.327 8.120 1.5055 0.1026 -1.8133 + 142LEU CA 1875 8.047 7.165 8.013 -0.0581 -0.4259 -0.4642 + 142LEU HA 1876 8.055 7.173 7.906 -0.2128 -0.2799 -0.4652 + 142LEU CB 1877 8.168 7.211 8.097 -0.5382 0.0830 0.0866 + 142LEU HB1 1878 8.251 7.140 8.075 0.8994 1.7816 -0.1659 + 142LEU HB2 1879 8.145 7.203 8.205 -0.9825 -1.4479 -0.0996 + 142LEU CG 1880 8.230 7.345 8.050 -0.0759 0.9019 -0.3975 + 142LEU HG 1881 8.152 7.424 8.048 0.1317 1.2107 1.7276 + 142LEU CD1 1882 8.329 7.384 8.156 0.0786 0.1028 -0.5718 + 142LEU HD11 1883 8.276 7.413 8.249 -1.7516 -1.6274 -1.0130 + 142LEU HD12 1884 8.378 7.477 8.121 -0.8823 1.3869 1.3342 + 142LEU HD13 1885 8.409 7.307 8.171 -1.1531 -1.0957 0.1205 + 142LEU CD2 1886 8.312 7.340 7.923 0.5255 -0.0662 0.4387 + 142LEU HD21 1887 8.343 7.443 7.897 -0.3729 0.1152 0.0692 + 142LEU HD22 1888 8.247 7.315 7.837 1.6988 1.6499 -1.0208 + 142LEU HD23 1889 8.398 7.269 7.929 1.4642 0.9977 -0.1234 + 142LEU C 1890 8.007 7.021 8.032 -0.1256 -0.8248 -0.3131 + 142LEU O 1891 8.051 6.932 7.963 -0.5066 0.2534 0.4076 + 143GLY N 1892 7.901 6.996 8.117 -0.1611 -0.4601 0.2026 + 143GLY HN 1893 7.877 7.077 8.169 0.1569 -0.1906 -0.0698 + 143GLY CA 1894 7.841 6.861 8.132 -0.4771 -0.6484 -0.8534 + 143GLY HA1 1895 7.780 6.866 8.222 -2.1049 -1.0650 -1.8806 + 143GLY HA2 1896 7.920 6.789 8.145 0.2322 0.2993 0.3460 + 143GLY C 1897 7.739 6.823 8.025 -0.4054 -0.2589 0.0561 + 143GLY O 1898 7.720 6.708 7.988 -0.4504 0.3893 -0.1227 + 144GLY N 1899 7.670 6.924 7.972 -0.7861 -0.1415 0.5733 + 144GLY HN 1900 7.696 7.016 8.000 0.3514 0.7605 -2.9452 + 144GLY CA 1901 7.574 6.902 7.866 -0.5601 -0.0195 -0.4121 + 144GLY HA1 1902 7.513 6.987 7.841 -1.5538 -1.2857 -2.5647 + 144GLY HA2 1903 7.510 6.823 7.902 -0.7782 1.0954 1.8201 + 144GLY C 1904 7.636 6.857 7.739 -0.1376 -0.3172 0.3529 + 144GLY O 1905 7.583 6.777 7.663 0.0048 -0.0089 -0.2050 + 145CYS N 1906 7.754 6.919 7.709 0.1042 -0.0494 0.8419 + 145CYS HN 1907 7.794 6.989 7.766 3.1351 1.8441 -3.1144 + 145CYS CA 1908 7.842 6.885 7.597 -0.1380 -1.0694 0.6298 + 145CYS HA 1909 7.791 6.906 7.504 1.7233 -0.3373 -0.2794 + 145CYS CB 1910 7.979 6.968 7.611 -0.1516 0.5005 0.1281 + 145CYS HB1 1911 8.049 6.939 7.529 1.0408 -0.5530 1.4772 + 145CYS HB2 1912 8.026 6.946 7.709 -1.8190 0.2394 0.9015 + 145CYS SG 1913 7.965 7.141 7.599 0.0629 -0.2031 -0.1236 + 145CYS HG1 1914 7.942 7.143 7.469 0.8814 -0.1963 -0.2707 + 145CYS C 1915 7.881 6.732 7.587 0.1129 0.5072 -0.0303 + 145CYS O 1916 7.906 6.662 7.686 0.4166 0.0353 0.1304 + 146THR N 1917 7.889 6.683 7.457 0.4296 -0.4512 0.2022 + 146THR HN 1918 7.874 6.749 7.384 -0.5287 0.4941 1.1929 + 146THR CA 1919 7.922 6.553 7.421 -0.3372 0.7092 -0.3852 + 146THR HA 1920 7.857 6.487 7.476 0.9276 -0.5499 -0.3315 + 146THR CB 1921 7.919 6.520 7.274 0.3893 -0.3296 0.5112 + 146THR HB 1922 7.925 6.412 7.250 -1.3957 -0.2914 -0.2835 + 146THR OG1 1923 8.012 6.590 7.187 -0.4160 0.5379 -0.3751 + 146THR HG1 1924 8.080 6.623 7.247 -1.1483 1.4188 0.0056 + 146THR CG2 1925 7.776 6.560 7.224 -0.0824 -0.2437 0.6695 + 146THR HG21 1926 7.702 6.497 7.277 -0.2603 -1.9075 -1.4241 + 146THR HG22 1927 7.763 6.531 7.117 -1.7418 -2.3085 1.3646 + 146THR HG23 1928 7.749 6.668 7.228 1.0624 0.1449 -0.9602 + 146THR C 1929 8.067 6.515 7.464 0.2816 0.4888 0.1076 + 146THR O 1930 8.169 6.561 7.404 0.4073 0.0583 0.2118 + 147LEU N 1931 8.076 6.433 7.568 0.3231 -0.6899 -0.1111 + 147LEU HN 1932 7.995 6.404 7.619 0.0395 1.6645 0.9110 + 147LEU CA 1933 8.212 6.379 7.603 0.6148 -1.1457 0.2612 + 147LEU HA 1934 8.270 6.367 7.513 2.0296 2.6434 0.4851 + 147LEU CB 1935 8.284 6.482 7.702 -1.0971 0.6625 0.6260 + 147LEU HB1 1936 8.235 6.477 7.801 -2.3836 -0.7747 -0.0447 + 147LEU HB2 1937 8.278 6.581 7.652 1.6198 0.6938 0.1756 + 147LEU CG 1938 8.437 6.451 7.717 0.1452 -0.2553 0.5565 + 147LEU HG 1939 8.439 6.352 7.767 0.2263 -0.8332 -0.5496 + 147LEU CD1 1940 8.505 6.439 7.576 -0.2617 -0.1939 0.5097 + 147LEU HD11 1941 8.615 6.425 7.584 -0.0437 0.2459 -1.3486 + 147LEU HD12 1942 8.489 6.524 7.507 -1.4112 -0.7719 0.0397 + 147LEU HD13 1943 8.470 6.349 7.521 -0.4175 2.1572 -3.6161 + 147LEU CD2 1944 8.502 6.559 7.808 -0.1871 0.0903 -0.3378 + 147LEU HD21 1945 8.604 6.527 7.835 0.2002 -1.6205 -3.3984 + 147LEU HD22 1946 8.439 6.581 7.897 1.2669 -1.8565 1.2581 + 147LEU HD23 1947 8.530 6.644 7.742 1.0092 0.2622 0.3738 + 147LEU C 1948 8.206 6.237 7.670 -0.1363 -0.2826 -0.3859 + 147LEU O 1949 8.132 6.216 7.763 -0.9194 -0.0369 0.0436 + 148THR N 1950 8.298 6.135 7.638 0.5690 -0.0867 -0.2357 + 148THR HN 1951 8.353 6.137 7.555 -3.4626 -1.1092 -3.2425 + 148THR CA 1952 8.311 6.015 7.715 -0.2229 -0.2222 -1.0794 + 148THR HA 1953 8.216 5.994 7.762 1.1022 -1.0123 1.3868 + 148THR CB 1954 8.379 5.895 7.645 -0.5378 -0.4687 -0.4441 + 148THR HB 1955 8.479 5.930 7.612 -0.2404 -0.4917 0.4045 + 148THR OG1 1956 8.309 5.855 7.532 -0.3647 0.1960 0.2012 + 148THR HG1 1957 8.346 5.908 7.461 1.6578 0.3196 1.2786 + 148THR CG2 1958 8.374 5.766 7.733 -0.1464 -0.6387 0.3965 + 148THR HG21 1959 8.426 5.680 7.684 2.7700 0.9080 0.5634 + 148THR HG22 1960 8.271 5.751 7.771 -0.0941 0.5571 1.0433 + 148THR HG23 1961 8.440 5.790 7.820 -1.7418 0.6811 1.2946 + 148THR C 1962 8.393 6.054 7.838 0.3442 -0.2596 0.5719 + 148THR O 1963 8.513 6.064 7.828 -0.0770 -0.0739 -0.0712 + 149ILE N 1964 8.331 6.072 7.954 0.4618 0.3270 -0.0118 + 149ILE HN 1965 8.232 6.060 7.945 0.3921 0.2197 0.8264 + 149ILE CA 1966 8.393 6.113 8.082 0.2381 0.6693 0.2840 + 149ILE HA 1967 8.487 6.059 8.079 -0.6937 -1.0055 -1.7249 + 149ILE CB 1968 8.421 6.262 8.090 0.0934 -0.5453 -0.7401 + 149ILE HB 1969 8.486 6.281 8.002 0.8633 -0.1317 -0.1022 + 149ILE CG2 1970 8.296 6.346 8.050 0.2452 -0.5394 -0.4736 + 149ILE HG21 1971 8.230 6.378 8.133 0.6208 2.3586 -1.1907 + 149ILE HG22 1972 8.228 6.303 7.973 -1.1700 2.7371 -1.2011 + 149ILE HG23 1973 8.331 6.442 8.006 1.6316 -0.7577 0.1128 + 149ILE CG1 1974 8.487 6.323 8.222 0.2945 -0.0976 0.3974 + 149ILE HG11 1975 8.576 6.258 8.233 0.2053 -0.3679 -0.3949 + 149ILE HG12 1976 8.418 6.308 8.308 -0.5506 0.2869 -0.1970 + 149ILE CD 1977 8.525 6.466 8.216 -0.3581 -0.3078 -0.0401 + 149ILE HD1 1978 8.607 6.510 8.277 0.6761 -0.8940 -0.9864 + 149ILE HD2 1979 8.437 6.531 8.239 -0.7065 -0.7805 -0.0313 + 149ILE HD3 1980 8.547 6.495 8.111 0.4793 0.0600 0.2339 + 149ILE C 1981 8.316 6.060 8.206 -0.7968 -0.4079 0.7106 + 149ILE O 1982 8.194 6.066 8.205 -0.6317 -0.1086 -0.3463 + 150VAL N 1983 8.385 6.008 8.312 -0.1772 -0.1812 -0.4669 + 150VAL HN 1984 8.485 6.003 8.307 0.1351 1.9036 1.8210 + 150VAL CA 1985 8.335 5.922 8.420 -0.5715 0.2520 0.1025 + 150VAL HA 1986 8.263 5.862 8.366 -0.2563 1.4066 -1.7072 + 150VAL CB 1987 8.443 5.823 8.459 -0.3218 0.3985 -0.2815 + 150VAL HB 1988 8.496 5.797 8.365 0.5587 -0.7369 0.5108 + 150VAL CG1 1989 8.550 5.883 8.549 -0.7989 -0.0237 -0.1177 + 150VAL HG11 1990 8.513 5.916 8.648 -0.2517 1.9255 -0.5277 + 150VAL HG12 1991 8.609 5.966 8.506 0.5923 -2.1237 -2.5454 + 150VAL HG13 1992 8.635 5.811 8.558 1.4954 2.2612 -2.0585 + 150VAL CG2 1993 8.388 5.710 8.540 0.3556 -0.1531 0.4568 + 150VAL HG21 1994 8.307 5.740 8.609 -1.8984 -2.9444 -0.7602 + 150VAL HG22 1995 8.464 5.656 8.599 0.6220 -1.0608 -0.6893 + 150VAL HG23 1996 8.341 5.635 8.473 1.4548 -2.0570 1.7434 + 150VAL C 1997 8.269 5.999 8.528 -0.2887 -0.3727 -0.3433 + 150VAL O 1998 8.323 6.107 8.565 -0.1673 0.3238 0.5648 + 151ALA N 1999 8.150 5.961 8.578 -0.6655 0.1483 -0.4804 + 151ALA HN 2000 8.111 5.877 8.541 -0.8269 -0.3988 0.8808 + 151ALA CA 2001 8.069 6.028 8.679 0.6204 -0.3456 1.1406 + 151ALA HA 2002 8.027 6.113 8.629 -1.4979 -1.9794 -0.0188 + 151ALA CB 2003 7.951 5.940 8.728 0.6631 0.3027 0.8757 + 151ALA HB1 2004 7.887 5.896 8.648 -0.2654 -2.8151 3.1180 + 151ALA HB2 2005 7.886 6.004 8.791 -1.9566 -0.6573 -0.7035 + 151ALA HB3 2006 7.986 5.844 8.773 1.1855 0.4673 0.8253 + 151ALA C 2007 8.125 6.077 8.815 0.4880 1.2710 0.0241 + 151ALA O 2008 8.083 6.186 8.855 0.1930 0.6209 0.1318 + 152PRO N 2009 8.217 6.014 8.889 0.6673 -0.3810 0.1821 + 152PRO CD 2010 8.263 5.875 8.876 -0.6280 1.0996 -0.7385 + 152PRO HD1 2011 8.355 5.870 8.814 -0.6247 0.0785 -0.6630 + 152PRO HD2 2012 8.183 5.807 8.841 0.7449 -0.7043 -0.5136 + 152PRO CA 2013 8.256 6.063 9.020 -0.1903 0.1343 0.7598 + 152PRO HA 2014 8.197 6.140 9.067 1.5676 0.8426 1.9196 + 152PRO CB 2015 8.247 5.942 9.105 -0.8846 0.0625 0.2472 + 152PRO HB1 2016 8.140 5.918 9.122 -1.9945 3.1003 -1.5875 + 152PRO HB2 2017 8.298 5.957 9.203 0.4562 2.6533 -0.7357 + 152PRO CG 2018 8.306 5.826 9.024 0.0335 0.4280 -0.8545 + 152PRO HG1 2019 8.416 5.825 9.038 0.4127 -0.0115 -3.2842 + 152PRO HG2 2020 8.257 5.737 9.068 0.7476 1.6347 2.6800 + 152PRO C 2021 8.390 6.130 9.009 -0.1974 -0.2139 0.2503 + 152PRO O 2022 8.449 6.170 9.112 0.4570 0.1644 0.7875 + 153GLY N 2023 8.445 6.148 8.885 0.7438 -1.1130 0.3063 + 153GLY HN 2024 8.391 6.117 8.807 2.4302 -0.8665 -1.0144 + 153GLY CA 2025 8.578 6.198 8.850 -0.9840 0.0459 -0.0500 + 153GLY HA1 2026 8.590 6.290 8.906 -3.0008 0.9175 -0.9351 + 153GLY HA2 2027 8.578 6.209 8.743 -1.0915 -0.1357 -0.0688 + 153GLY C 2028 8.689 6.101 8.881 0.6151 0.4286 0.0794 + 153GLY O 2029 8.652 5.987 8.908 0.3192 0.4222 0.0285 + 154PRO N 2030 8.815 6.126 8.880 0.1949 0.4296 0.7749 + 154PRO CD 2031 8.857 6.256 8.826 0.1021 0.2032 0.2196 + 154PRO HD1 2032 8.807 6.339 8.880 -0.4494 -1.0796 1.7575 + 154PRO HD2 2033 8.866 6.265 8.715 -0.8671 -1.2142 -0.0013 + 154PRO CA 2034 8.929 6.039 8.919 -0.0050 -0.1780 -0.6119 + 154PRO HA 2035 8.932 5.942 8.870 0.9448 -1.0189 1.0148 + 154PRO CB 2036 9.053 6.121 8.880 0.0102 -0.7161 0.5135 + 154PRO HB1 2037 9.075 6.104 8.772 -0.7856 0.3674 0.1534 + 154PRO HB2 2038 9.149 6.100 8.932 -0.8422 -2.7653 1.3541 + 154PRO CG 2039 9.004 6.272 8.880 -0.6555 -0.0533 0.4119 + 154PRO HG1 2040 9.000 6.317 8.982 -1.0626 -1.8038 1.2038 + 154PRO HG2 2041 9.067 6.329 8.809 -0.1309 -2.4354 -1.1401 + 154PRO C 2042 8.927 6.000 9.062 -0.1999 -0.4735 -0.8634 + 154PRO O 2043 9.014 6.040 9.142 0.4243 0.4295 0.4450 + 155HSD N 2044 8.830 5.916 9.111 0.3789 0.1405 0.0834 + 155HSD HN 2045 8.747 5.907 9.057 0.1852 0.3669 0.3374 + 155HSD CA 2046 8.815 5.869 9.249 0.1590 0.9849 0.3246 + 155HSD HA 2047 8.913 5.866 9.295 0.3086 2.0573 0.1095 + 155HSD CB 2048 8.730 5.975 9.325 0.1486 0.4483 -0.2742 + 155HSD HB1 2049 8.703 5.934 9.425 -1.0433 -0.0150 -0.7578 + 155HSD HB2 2050 8.630 5.982 9.277 0.1850 -0.0024 -0.4230 + 155HSD ND1 2051 8.871 6.150 9.449 -0.4723 0.2186 -0.1459 + 155HSD HD1 2052 8.895 6.092 9.527 0.8500 0.2464 -0.5035 + 155HSD CG 2053 8.795 6.113 9.339 0.1292 0.3143 -0.0387 + 155HSD CE1 2054 8.886 6.287 9.438 0.1742 -0.1492 -0.4756 + 155HSD HE1 2055 8.945 6.344 9.510 0.0848 -0.9922 0.2770 + 155HSD NE2 2056 8.821 6.335 9.332 -0.4613 -0.3453 -0.7073 + 155HSD CD2 2057 8.767 6.227 9.269 0.2744 0.2923 -0.1446 + 155HSD HD2 2058 8.709 6.235 9.178 -1.5090 0.7498 0.9860 + 155HSD C 2059 8.756 5.729 9.257 0.2074 -0.4433 -0.0200 + 155HSD O 2060 8.680 5.691 9.168 -0.4222 -0.1053 0.2208 + 156GLY N 2061 8.778 5.658 9.368 0.5269 -0.6809 -0.7271 + 156GLY HN 2062 8.831 5.703 9.439 1.2903 -0.1974 -1.5741 + 156GLY CA 2063 8.748 5.521 9.393 0.2977 -0.2838 -0.8288 + 156GLY HA1 2064 8.641 5.519 9.403 0.5467 0.1591 4.1107 + 156GLY HA2 2065 8.791 5.497 9.489 3.4345 2.7927 -1.2381 + 156GLY C 2066 8.792 5.421 9.282 0.3555 0.1141 0.0379 + 156GLY O 2067 8.874 5.461 9.199 0.1632 -0.0986 0.0564 + 157PRO N 2068 8.744 5.296 9.273 -0.2967 -0.7414 -0.3246 + 157PRO CD 2069 8.648 5.240 9.372 -0.7783 -0.0463 0.2914 + 157PRO HD1 2070 8.549 5.288 9.358 0.1265 1.5808 -0.8309 + 157PRO HD2 2071 8.695 5.237 9.472 1.9943 -0.1403 -0.9227 + 157PRO CA 2072 8.744 5.208 9.151 0.0796 0.1525 -0.4912 + 157PRO HA 2073 8.845 5.170 9.154 0.1257 0.2237 -0.9941 + 157PRO CB 2074 8.629 5.110 9.169 0.0157 -0.2689 -0.4722 + 157PRO HB1 2075 8.659 5.013 9.123 2.5689 -0.6328 1.7498 + 157PRO HB2 2076 8.533 5.150 9.129 0.6665 -0.9547 -2.8977 + 157PRO CG 2077 8.623 5.099 9.320 0.1595 0.2719 -0.2628 + 157PRO HG1 2078 8.527 5.048 9.343 2.6474 -3.9282 2.0322 + 157PRO HG2 2079 8.696 5.030 9.368 0.0363 1.5334 1.8701 + 157PRO C 2080 8.743 5.274 9.015 -0.0355 0.2945 -0.2364 + 157PRO O 2081 8.647 5.346 8.983 -0.0639 1.1675 0.0793 + 158THR N 2082 8.850 5.255 8.930 0.1908 0.1168 -0.3460 + 158THR HN 2083 8.935 5.206 8.948 0.9200 2.0786 2.1459 + 158THR CA 2084 8.862 5.323 8.806 0.5441 -0.5701 0.1872 + 158THR HA 2085 8.818 5.421 8.813 1.8005 0.0718 -0.4941 + 158THR CB 2086 9.006 5.329 8.769 0.1489 -0.6095 -0.1348 + 158THR HB 2087 9.049 5.227 8.775 0.5060 -0.4528 -0.0216 + 158THR OG1 2088 9.061 5.420 8.862 0.3193 -0.6129 -0.2719 + 158THR HG1 2089 9.083 5.372 8.942 -2.6684 0.7967 1.5638 + 158THR CG2 2090 9.035 5.378 8.626 0.3884 -0.4228 -0.1357 + 158THR HG21 2091 8.978 5.330 8.544 1.7960 1.3945 -2.2744 + 158THR HG22 2092 9.144 5.375 8.608 0.2087 2.4999 -2.4000 + 158THR HG23 2093 9.011 5.486 8.624 0.0060 -0.5022 0.0001 + 158THR C 2094 8.794 5.227 8.708 0.1736 0.2793 -0.4577 + 158THR O 2095 8.839 5.118 8.689 0.1363 0.2362 0.2870 + 159VAL N 2096 8.682 5.268 8.648 0.6499 0.5484 -0.6023 + 159VAL HN 2097 8.646 5.356 8.676 -0.9415 0.0588 -0.9811 + 159VAL CA 2098 8.599 5.189 8.551 -0.0033 -0.1024 -0.7388 + 159VAL HA 2099 8.661 5.102 8.533 1.1561 0.0841 1.9494 + 159VAL CB 2100 8.463 5.154 8.596 -0.2421 -0.4002 0.0767 + 159VAL HB 2101 8.395 5.106 8.522 -2.4870 0.6150 1.3855 + 159VAL CG1 2102 8.473 5.052 8.708 0.3753 -0.1998 0.6679 + 159VAL HG11 2103 8.536 5.085 8.793 -0.4297 1.2410 0.7427 + 159VAL HG12 2104 8.517 4.958 8.669 1.4857 -0.6445 2.8439 + 159VAL HG13 2105 8.384 5.021 8.767 1.2392 -0.7238 1.7408 + 159VAL CG2 2106 8.392 5.288 8.642 0.3725 -0.0112 0.3093 + 159VAL HG21 2107 8.454 5.337 8.721 0.2932 -0.6064 0.7506 + 159VAL HG22 2108 8.292 5.265 8.685 1.2089 -3.0161 0.9034 + 159VAL HG23 2109 8.375 5.359 8.559 1.1396 -0.2272 -0.0435 + 159VAL C 2110 8.587 5.263 8.417 0.4427 -0.0582 -0.0724 + 159VAL O 2111 8.523 5.210 8.329 -0.1035 0.2605 -0.0633 + 160ILE N 2112 8.650 5.380 8.404 -0.0332 0.0080 0.1004 + 160ILE HN 2113 8.703 5.425 8.475 1.5399 -0.7336 -0.5495 + 160ILE CA 2114 8.665 5.444 8.277 -0.0272 0.1235 0.5428 + 160ILE HA 2115 8.563 5.478 8.262 0.1780 0.3851 -0.2824 + 160ILE CB 2116 8.754 5.575 8.282 -0.3469 0.1541 0.3627 + 160ILE HB 2117 8.696 5.632 8.357 -1.1018 -2.2660 1.7188 + 160ILE CG2 2118 8.891 5.541 8.328 -0.3861 0.1428 0.2032 + 160ILE HG21 2119 8.889 5.501 8.432 1.2891 0.1773 0.2770 + 160ILE HG22 2120 8.938 5.640 8.343 -1.2257 0.3899 1.4186 + 160ILE HG23 2121 8.952 5.472 8.267 -1.2266 -0.3045 -0.1479 + 160ILE CG1 2122 8.752 5.674 8.151 -0.0169 -0.2887 -0.4573 + 160ILE HG11 2123 8.823 5.630 8.078 -0.5580 2.4417 -2.8005 + 160ILE HG12 2124 8.804 5.767 8.183 -0.7280 0.5213 -1.5845 + 160ILE CD 2125 8.614 5.708 8.091 0.1167 -0.6095 0.3369 + 160ILE HD1 2126 8.555 5.619 8.061 -0.9231 -0.4361 1.7569 + 160ILE HD2 2127 8.628 5.774 8.003 1.6294 -0.1421 0.8929 + 160ILE HD3 2128 8.554 5.772 8.160 -0.5993 0.9762 -1.6763 + 160ILE C 2129 8.701 5.362 8.150 0.0252 -0.3118 0.4036 + 160ILE O 2130 8.625 5.371 8.052 0.2523 -0.0369 0.0650 + 161GLY N 2131 8.795 5.269 8.149 -0.7931 0.3724 -0.1996 + 161GLY HN 2132 8.834 5.247 8.238 -1.1294 -0.3775 -0.2284 + 161GLY CA 2133 8.823 5.187 8.034 -0.5680 0.1004 -0.0404 + 161GLY HA1 2134 8.910 5.128 8.061 -0.8905 0.5789 2.2497 + 161GLY HA2 2135 8.845 5.245 7.946 1.8620 -2.3348 -1.2087 + 161GLY C 2136 8.709 5.090 7.997 0.0949 0.7470 0.3376 + 161GLY O 2137 8.702 5.044 7.881 0.1325 0.1704 0.1130 + 162LEU N 2138 8.618 5.053 8.093 -0.3449 -0.7207 0.3120 + 162LEU HN 2139 8.637 5.072 8.189 -2.4391 0.3196 0.5842 + 162LEU CA 2140 8.501 4.974 8.065 0.4014 -0.0764 -0.3373 + 162LEU HA 2141 8.526 4.889 8.003 1.4897 0.6391 -0.8843 + 162LEU CB 2142 8.436 4.927 8.194 0.1522 0.0661 0.6413 + 162LEU HB1 2143 8.403 5.013 8.256 -0.4342 1.0801 -1.0276 + 162LEU HB2 2144 8.516 4.876 8.253 1.1107 2.7630 1.8651 + 162LEU CG 2145 8.323 4.829 8.173 -0.3824 -0.0777 0.3971 + 162LEU HG 2146 8.255 4.892 8.112 1.5395 3.2447 1.4326 + 162LEU CD1 2147 8.355 4.703 8.097 0.3992 0.2133 -0.3278 + 162LEU HD11 2148 8.394 4.709 7.993 0.0399 1.1696 -0.4156 + 162LEU HD12 2149 8.264 4.641 8.084 -0.7619 1.8733 -0.3571 + 162LEU HD13 2150 8.424 4.640 8.158 -0.9866 -1.1889 -0.1335 + 162LEU CD2 2151 8.251 4.812 8.312 0.6144 -0.2117 0.9253 + 162LEU HD21 2152 8.148 4.773 8.299 0.0652 1.8066 -1.3348 + 162LEU HD22 2153 8.235 4.908 8.364 0.5196 0.0108 0.4894 + 162LEU HD23 2154 8.311 4.741 8.374 2.8254 0.9681 0.2263 + 162LEU C 2155 8.401 5.060 7.988 -0.3538 -0.0960 -0.4098 + 162LEU O 2156 8.346 5.022 7.880 -0.2088 -0.0479 0.0630 + 163GLU N 2157 8.385 5.186 8.030 0.0230 -0.1166 -0.0728 + 163GLU HN 2158 8.423 5.209 8.120 -1.1117 1.7106 -0.0079 + 163GLU CA 2159 8.286 5.276 7.962 0.2199 -0.5700 0.3385 + 163GLU HA 2160 8.203 5.213 7.931 1.2401 -2.0421 0.4780 + 163GLU CB 2161 8.221 5.380 8.065 0.5225 0.1021 0.0108 + 163GLU HB1 2162 8.155 5.447 8.005 -1.9202 1.5098 3.8421 + 163GLU HB2 2163 8.297 5.439 8.120 -0.9022 2.2613 -0.2049 + 163GLU CG 2164 8.138 5.313 8.181 -0.4703 0.0133 0.2882 + 163GLU HG1 2165 8.209 5.264 8.251 -1.9871 -1.1548 1.0554 + 163GLU HG2 2166 8.081 5.224 8.148 -0.7835 0.7209 -1.1157 + 163GLU CD 2167 8.067 5.400 8.274 -0.4133 0.1169 0.4690 + 163GLU OE1 2168 8.080 5.526 8.274 -0.6702 -0.2714 0.2766 + 163GLU OE2 2169 7.994 5.338 8.352 -0.5043 0.0724 -0.3995 + 163GLU C 2170 8.339 5.336 7.830 0.3292 0.4140 -0.0374 + 163GLU O 2171 8.260 5.370 7.746 -0.4862 -0.0642 0.0654 + 164THR N 2172 8.469 5.336 7.818 0.1109 -0.5537 0.0844 + 164THR HN 2173 8.516 5.324 7.905 -2.3788 2.4638 2.0766 + 164THR CA 2174 8.543 5.364 7.695 0.6208 -0.2438 0.6491 + 164THR HA 2175 8.499 5.456 7.659 -0.1620 -0.5580 0.7698 + 164THR CB 2176 8.693 5.385 7.722 0.1293 0.2215 0.3886 + 164THR HB 2177 8.727 5.291 7.769 0.4995 0.8915 1.5033 + 164THR OG1 2178 8.714 5.493 7.812 0.6838 -0.1415 0.3581 + 164THR HG1 2179 8.679 5.459 7.895 -0.3247 0.4406 0.1931 + 164THR CG2 2180 8.774 5.408 7.601 0.0149 -0.4476 -0.7734 + 164THR HG21 2181 8.742 5.502 7.550 -1.1372 -0.7453 -0.6188 + 164THR HG22 2182 8.763 5.325 7.529 0.2266 0.0048 -1.3421 + 164THR HG23 2183 8.883 5.410 7.623 0.2361 -1.9138 -1.6233 + 164THR C 2184 8.520 5.258 7.578 -0.0692 0.3260 0.6086 + 164THR O 2185 8.502 5.290 7.460 0.3395 -0.0039 -0.6088 + 165ASN N 2186 8.523 5.128 7.615 0.7994 -0.1338 0.2983 + 165ASN HN 2187 8.553 5.104 7.707 -0.9667 -0.3305 0.8634 + 165ASN CA 2188 8.509 5.020 7.523 -0.0635 -0.2229 -1.3598 + 165ASN HA 2189 8.565 5.044 7.433 1.5474 -0.8159 -0.5522 + 165ASN CB 2190 8.558 4.882 7.585 -0.3592 0.1299 -0.1922 + 165ASN HB1 2191 8.506 4.802 7.528 -0.2373 0.1443 -0.3218 + 165ASN HB2 2192 8.554 4.874 7.696 2.5699 -0.1017 -0.0389 + 165ASN CG 2193 8.706 4.855 7.549 0.7962 0.2406 -0.2359 + 165ASN OD1 2194 8.772 4.936 7.486 0.4789 0.1373 -0.0610 + 165ASN ND2 2195 8.750 4.730 7.571 -0.0659 -0.8128 0.1648 + 165ASN HD21 2196 8.849 4.719 7.564 -0.1212 -1.2414 0.0439 + 165ASN HD22 2197 8.686 4.663 7.609 -1.2865 -0.3541 -1.0047 + 165ASN C 2198 8.360 5.016 7.482 -0.1695 0.4436 -0.1025 + 165ASN O 2199 8.316 5.001 7.364 -0.5946 0.3280 1.0293 + 166GLN N 2200 8.266 5.037 7.576 -0.6478 0.0688 0.2374 + 166GLN HN 2201 8.302 5.038 7.669 3.2955 2.9636 -1.0264 + 166GLN CA 2202 8.124 5.052 7.547 0.5336 -1.0032 -0.9030 + 166GLN HA 2203 8.099 4.979 7.472 0.1941 -0.1611 -1.6260 + 166GLN CB 2204 8.044 5.038 7.676 -0.0297 -0.1487 -0.4298 + 166GLN HB1 2205 7.934 5.056 7.666 -0.2179 -1.0238 -0.0298 + 166GLN HB2 2206 8.088 5.108 7.750 1.1470 0.2395 -1.4656 + 166GLN CG 2207 8.046 4.895 7.739 0.2576 -0.4156 -0.1663 + 166GLN HG1 2208 8.146 4.878 7.785 0.0206 -1.4382 0.0092 + 166GLN HG2 2209 8.025 4.821 7.659 -1.4481 0.0958 -0.2355 + 166GLN CD 2210 7.945 4.880 7.854 0.4200 -0.2478 -0.3958 + 166GLN OE1 2211 7.973 4.872 7.972 0.0744 0.4062 0.4216 + 166GLN NE2 2212 7.818 4.877 7.818 0.4762 0.6416 -0.7546 + 166GLN HE21 2213 7.757 4.892 7.897 2.1518 -3.3819 1.6552 + 166GLN HE22 2214 7.794 4.857 7.723 1.9734 -0.6310 -0.9085 + 166GLN C 2215 8.084 5.178 7.476 -0.2415 0.0505 -0.3860 + 166GLN O 2216 8.022 5.178 7.373 0.6588 -0.0162 0.6380 + 167ALA N 2217 8.130 5.296 7.517 -0.1264 0.4605 -0.5360 + 167ALA HN 2218 8.178 5.312 7.603 -2.3926 -0.5551 1.0207 + 167ALA CA 2219 8.113 5.417 7.433 -0.1888 0.0004 -0.3358 + 167ALA HA 2220 8.007 5.438 7.426 -0.7304 -2.5249 -1.0259 + 167ALA CB 2221 8.186 5.531 7.514 0.6608 0.3320 0.2875 + 167ALA HB1 2222 8.292 5.507 7.537 0.4521 0.7253 1.7924 + 167ALA HB2 2223 8.133 5.542 7.611 0.4006 -0.9203 0.3033 + 167ALA HB3 2224 8.179 5.626 7.456 0.3751 1.3706 1.9414 + 167ALA C 2225 8.170 5.407 7.285 -0.1505 0.2314 -0.0567 + 167ALA O 2226 8.103 5.450 7.189 -0.6171 -0.1556 0.1806 + 168LEU N 2227 8.289 5.342 7.263 -0.4376 -0.7246 -0.4380 + 168LEU HN 2228 8.337 5.308 7.343 -0.8904 -2.2830 -0.8070 + 168LEU CA 2229 8.353 5.325 7.130 0.1860 0.7276 0.3154 + 168LEU HA 2230 8.362 5.418 7.075 0.2633 -0.3167 -1.5145 + 168LEU CB 2231 8.499 5.269 7.152 0.7025 0.0041 0.2911 + 168LEU HB1 2232 8.491 5.167 7.195 -0.6721 0.1910 0.5524 + 168LEU HB2 2233 8.548 5.333 7.228 0.5182 2.9536 -1.8858 + 168LEU CG 2234 8.585 5.253 7.028 -0.9958 0.2390 -0.2421 + 168LEU HG 2235 8.532 5.184 6.959 0.8388 -0.0760 -1.3948 + 168LEU CD1 2236 8.605 5.386 6.962 0.1894 -1.0453 -0.5471 + 168LEU HD11 2237 8.686 5.368 6.888 1.3188 3.4162 -0.6772 + 168LEU HD12 2238 8.631 5.470 7.028 -0.3281 1.0751 -2.8899 + 168LEU HD13 2239 8.516 5.415 6.902 0.4303 1.4157 0.2173 + 168LEU CD2 2240 8.728 5.192 7.054 -0.3012 0.0001 0.3237 + 168LEU HD21 2241 8.708 5.087 7.087 1.8885 -0.8003 -0.7186 + 168LEU HD22 2242 8.781 5.254 7.129 0.0134 -0.7842 0.7698 + 168LEU HD23 2243 8.788 5.193 6.961 0.9909 0.2763 1.1420 + 168LEU C 2244 8.276 5.235 7.042 -0.4723 0.5496 0.4555 + 168LEU O 2245 8.242 5.268 6.928 0.5074 0.8499 -0.1362 + 169TRP N 2246 8.228 5.125 7.096 0.0635 0.3832 -0.2090 + 169TRP HN 2247 8.253 5.092 7.187 -0.5051 -0.9690 -0.5224 + 169TRP CA 2248 8.138 5.036 7.022 -0.8109 -0.6603 -0.3367 + 169TRP HA 2249 8.181 4.996 6.931 -1.7998 -0.8130 -0.7470 + 169TRP CB 2250 8.111 4.921 7.121 0.0032 0.4917 0.1276 + 169TRP HB1 2251 8.108 4.961 7.224 -0.7567 1.5005 -0.2745 + 169TRP HB2 2252 8.194 4.847 7.121 -0.5787 -0.1962 -0.8320 + 169TRP CG 2253 7.993 4.839 7.084 -0.1465 -0.2262 -0.3031 + 169TRP CD1 2254 7.882 4.816 7.154 0.6632 0.1120 -0.3581 + 169TRP HD1 2255 7.865 4.868 7.248 0.2807 0.5888 -0.6844 + 169TRP NE1 2256 7.785 4.756 7.082 -0.1215 0.3298 -0.0144 + 169TRP HE1 2257 7.690 4.746 7.099 0.1020 -0.3075 0.9656 + 169TRP CE2 2258 7.840 4.721 6.958 0.0061 0.0061 -0.7148 + 169TRP CD2 2259 7.973 4.774 6.959 0.4925 -0.6469 -0.3366 + 169TRP CE3 2260 8.042 4.765 6.842 0.4671 0.3205 -0.6204 + 169TRP HE3 2261 8.144 4.795 6.824 1.5855 -1.0285 2.8573 + 169TRP CZ3 2262 7.986 4.689 6.733 -0.8548 -0.7439 0.1742 + 169TRP HZ3 2263 8.042 4.674 6.642 -2.7702 1.4881 -1.5236 + 169TRP CZ2 2264 7.777 4.656 6.851 0.3087 -0.2495 -0.1875 + 169TRP HZ2 2265 7.675 4.619 6.848 0.2853 -0.1047 -1.5811 + 169TRP CH2 2266 7.860 4.640 6.739 -0.5249 1.0208 0.7417 + 169TRP HH2 2267 7.814 4.589 6.655 -2.3110 0.4547 2.0162 + 169TRP C 2268 8.006 5.106 6.980 -0.2510 0.3640 -0.1495 + 169TRP O 2269 7.956 5.091 6.868 0.0694 0.0238 0.4136 + 170LEU N 2270 7.944 5.183 7.069 -0.4399 -0.2549 0.4360 + 170LEU HN 2271 7.988 5.195 7.158 1.5783 -0.2207 -0.5141 + 170LEU CA 2272 7.825 5.253 7.042 0.2924 0.0033 -0.0827 + 170LEU HA 2273 7.750 5.182 7.010 -0.7278 0.2588 1.6378 + 170LEU CB 2274 7.777 5.302 7.176 0.9679 0.4361 0.9554 + 170LEU HB1 2275 7.853 5.373 7.213 0.9519 0.7322 0.4360 + 170LEU HB2 2276 7.760 5.215 7.243 -0.4378 0.4566 0.6407 + 170LEU CG 2277 7.647 5.383 7.175 0.3864 -0.9897 -0.4500 + 170LEU HG 2278 7.658 5.475 7.113 -1.3284 -1.1251 -1.0195 + 170LEU CD1 2279 7.540 5.295 7.108 0.5610 -0.7402 -0.1469 + 170LEU HD11 2280 7.532 5.188 7.138 1.7678 -0.1745 2.5013 + 170LEU HD12 2281 7.557 5.297 6.998 -2.4982 1.4335 -0.6909 + 170LEU HD13 2282 7.442 5.344 7.127 1.7760 2.5358 -1.6222 + 170LEU CD2 2283 7.611 5.422 7.318 0.8911 0.8219 -0.3854 + 170LEU HD21 2284 7.688 5.496 7.348 0.4982 1.6026 -1.2489 + 170LEU HD22 2285 7.610 5.345 7.399 0.8851 -1.8830 -2.7978 + 170LEU HD23 2286 7.513 5.474 7.313 -0.3440 -1.4432 -1.1282 + 170LEU C 2287 7.841 5.360 6.929 -0.4194 -0.3181 -0.0925 + 170LEU O 2288 7.753 5.379 6.849 0.6072 -0.1075 -0.0264 + 171GLU N 2289 7.955 5.434 6.922 0.2847 -0.2496 0.0480 + 171GLU HN 2290 8.026 5.432 6.992 0.2178 -0.6287 0.1078 + 171GLU CA 2291 7.992 5.510 6.802 0.3928 0.6234 0.1005 + 171GLU HA 2292 7.916 5.584 6.780 -1.0770 -1.4421 -2.3687 + 171GLU CB 2293 8.125 5.582 6.821 0.3393 -0.4784 0.1389 + 171GLU HB1 2294 8.131 5.632 6.722 0.9058 -2.1305 -0.7014 + 171GLU HB2 2295 8.209 5.510 6.833 -0.1542 -1.3393 -1.2735 + 171GLU CG 2296 8.137 5.706 6.921 -0.1649 0.4561 0.0948 + 171GLU HG1 2297 8.221 5.765 6.880 0.3386 -1.4873 -1.8714 + 171GLU HG2 2298 8.161 5.683 7.027 -2.4215 -1.3229 0.3090 + 171GLU CD 2299 8.014 5.800 6.922 -0.2113 0.1629 0.0233 + 171GLU OE1 2300 7.991 5.847 6.808 0.0362 0.5115 -0.4306 + 171GLU OE2 2301 7.955 5.821 7.030 -0.3857 0.6704 0.0928 + 171GLU C 2302 8.001 5.416 6.678 0.2596 -0.1294 0.2358 + 171GLU O 2303 7.962 5.462 6.571 -0.1657 -0.9057 -0.3913 + 172ILE N 2304 8.065 5.302 6.689 0.2254 0.3640 0.1029 + 172ILE HN 2305 8.098 5.268 6.777 -0.9536 1.2261 0.9103 + 172ILE CA 2306 8.087 5.212 6.572 -0.3607 0.4243 -0.5484 + 172ILE HA 2307 8.145 5.267 6.499 1.3115 -1.9848 -1.1540 + 172ILE CB 2308 8.186 5.092 6.606 0.0462 0.6346 0.3492 + 172ILE HB 2309 8.147 5.047 6.700 0.6930 1.3360 0.9706 + 172ILE CG2 2310 8.170 4.979 6.500 -0.0949 -0.2275 -0.4426 + 172ILE HG21 2311 8.228 4.889 6.530 0.5545 0.2931 -0.0966 + 172ILE HG22 2312 8.212 5.013 6.403 -0.7821 -0.3136 -0.7715 + 172ILE HG23 2313 8.067 4.942 6.482 0.3477 -2.1526 0.7343 + 172ILE CG1 2314 8.333 5.129 6.620 0.1455 -0.2819 -0.3967 + 172ILE HG11 2315 8.337 5.224 6.679 -0.7642 -0.9444 0.7677 + 172ILE HG12 2316 8.384 5.162 6.526 1.0048 -0.9743 -0.1788 + 172ILE CD 2317 8.409 5.023 6.699 0.0836 0.5254 0.2067 + 172ILE HD1 2318 8.438 4.939 6.632 -1.0802 0.5438 -0.3577 + 172ILE HD2 2319 8.354 4.970 6.780 0.9762 -1.1209 -0.2116 + 172ILE HD3 2320 8.503 5.074 6.729 1.2330 -1.0055 -0.6602 + 172ILE C 2321 7.954 5.174 6.511 0.5525 -0.0141 -0.4028 + 172ILE O 2322 7.940 5.187 6.390 -0.2169 -0.0950 0.0745 + 173ILE N 2323 7.857 5.127 6.595 -0.4249 -0.0728 -0.2337 + 173ILE HN 2324 7.878 5.109 6.691 0.8741 -0.1857 -0.5261 + 173ILE CA 2325 7.720 5.087 6.552 0.7113 -0.4947 0.2528 + 173ILE HA 2326 7.737 5.026 6.464 1.5917 -0.8656 0.6614 + 173ILE CB 2327 7.644 4.999 6.650 -0.9523 -0.1703 0.5057 + 173ILE HB 2328 7.715 4.917 6.671 -0.5870 -0.0572 -0.2238 + 173ILE CG2 2329 7.629 5.073 6.792 0.1777 0.6887 -0.2419 + 173ILE HG21 2330 7.725 5.127 6.806 1.5404 -1.3460 -1.2366 + 173ILE HG22 2331 7.624 4.990 6.866 1.5563 -1.0250 -1.9693 + 173ILE HG23 2332 7.540 5.140 6.787 0.4927 1.0971 -0.3866 + 173ILE CG1 2333 7.513 4.939 6.592 -0.2903 -0.8647 0.4321 + 173ILE HG11 2334 7.453 5.016 6.538 2.9121 0.1679 -1.9935 + 173ILE HG12 2335 7.458 4.900 6.680 0.3256 -2.4328 0.1640 + 173ILE CD 2336 7.544 4.820 6.496 -0.1523 0.2998 0.5418 + 173ILE HD1 2337 7.451 4.774 6.457 -0.1136 1.3964 -0.9502 + 173ILE HD2 2338 7.608 4.747 6.549 1.8833 2.1728 0.8174 + 173ILE HD3 2339 7.598 4.850 6.403 -2.4993 1.3024 -0.5915 + 173ILE C 2340 7.638 5.200 6.502 -0.4511 -0.0271 -0.2555 + 173ILE O 2341 7.575 5.192 6.397 0.2954 0.3699 0.4305 + 174CYS N 2342 7.639 5.313 6.571 0.4397 0.1513 0.9487 + 174CYS HN 2343 7.698 5.322 6.651 1.5386 0.7569 0.1147 + 174CYS CA 2344 7.572 5.434 6.522 0.4373 -0.8606 -0.0528 + 174CYS HA 2345 7.469 5.405 6.510 0.0723 -0.3193 1.6512 + 174CYS CB 2346 7.578 5.549 6.634 -0.2206 -0.7302 -0.1199 + 174CYS HB1 2347 7.547 5.652 6.606 -0.0250 -0.8578 -0.8336 + 174CYS HB2 2348 7.684 5.561 6.665 0.9299 1.1172 -4.0938 + 174CYS SG 2349 7.468 5.474 6.760 -0.0548 0.0277 -0.1473 + 174CYS HG1 2350 7.576 5.410 6.803 0.6371 -0.1160 -2.0309 + 174CYS C 2351 7.622 5.484 6.387 0.0723 -0.0323 -0.3903 + 174CYS O 2352 7.545 5.536 6.312 -0.3181 0.2642 -0.5874 + 175GLY N 2353 7.748 5.462 6.360 -1.0597 0.2600 -0.1349 + 175GLY HN 2354 7.800 5.421 6.434 0.0195 1.7970 -0.0034 + 175GLY CA 2355 7.818 5.494 6.235 -0.6719 -0.4002 0.1296 + 175GLY HA1 2356 7.925 5.489 6.244 -0.6687 -0.0507 0.2993 + 175GLY HA2 2357 7.786 5.593 6.206 1.5534 0.3539 0.0667 + 175GLY C 2358 7.779 5.403 6.126 0.0247 -0.4742 0.1676 + 175GLY O 2359 7.729 5.441 6.022 -0.1900 -0.1442 -0.5216 + 176PHE N 2360 7.789 5.274 6.160 -0.2883 -0.4342 0.3021 + 176PHE HN 2361 7.833 5.256 6.248 -0.0309 -0.8452 0.0918 + 176PHE CA 2362 7.767 5.163 6.064 0.0984 0.4211 -0.0955 + 176PHE HA 2363 7.831 5.194 5.984 -0.7413 -1.2136 -1.4666 + 176PHE CB 2364 7.810 5.027 6.133 -0.2726 0.2641 0.1964 + 176PHE HB1 2365 7.760 5.010 6.231 -0.3755 -0.8857 -0.0304 + 176PHE HB2 2366 7.919 5.030 6.156 0.2271 0.5508 -1.9421 + 176PHE CG 2367 7.796 4.915 6.030 -0.1081 -0.8623 0.4434 + 176PHE CD1 2368 7.682 4.831 6.039 0.2566 -0.1689 -0.7767 + 176PHE HD1 2369 7.609 4.845 6.117 -2.0967 -1.5272 -2.6171 + 176PHE CE1 2370 7.678 4.720 5.949 -0.0353 -0.2570 -0.1764 + 176PHE HE1 2371 7.587 4.662 5.951 0.1323 -0.5814 -1.3514 + 176PHE CZ 2372 7.771 4.706 5.852 -0.1150 0.3178 0.0096 + 176PHE HZ 2373 7.757 4.624 5.783 1.0495 -1.0344 1.3060 + 176PHE CD2 2374 7.897 4.894 5.930 0.6873 0.4519 -0.1490 + 176PHE HD2 2375 7.991 4.946 5.919 0.0087 1.8907 0.5879 + 176PHE CE2 2376 7.877 4.789 5.836 0.3147 0.1005 0.1877 + 176PHE HE2 2377 7.934 4.773 5.745 0.6752 -1.9057 0.7196 + 176PHE C 2378 7.631 5.161 6.001 -0.2494 -0.1490 -0.6464 + 176PHE O 2379 7.617 5.161 5.877 0.2044 0.5176 -0.2449 + 177VAL N 2380 7.527 5.177 6.087 -0.4794 -0.4743 -0.0407 + 177VAL HN 2381 7.549 5.164 6.184 -1.5674 -0.3257 0.2369 + 177VAL CA 2382 7.382 5.189 6.052 -0.1050 0.5037 -0.5043 + 177VAL HA 2383 7.354 5.100 5.998 -0.9058 1.4859 -1.7982 + 177VAL CB 2384 7.289 5.193 6.171 -0.0730 -0.2339 -0.8281 + 177VAL HB 2385 7.317 5.278 6.237 0.4384 -1.0438 0.0326 + 177VAL CG1 2386 7.138 5.219 6.124 0.0993 -0.3501 -0.3157 + 177VAL HG11 2387 7.077 5.189 6.212 -1.0930 -2.3020 -1.7209 + 177VAL HG12 2388 7.117 5.152 6.038 1.8539 -1.2892 -0.0606 + 177VAL HG13 2389 7.103 5.321 6.094 -0.7541 -1.0538 -1.8440 + 177VAL CG2 2390 7.296 5.062 6.248 0.1782 0.2563 0.0672 + 177VAL HG21 2391 7.234 5.068 6.340 0.6276 -0.6155 0.4369 + 177VAL HG22 2392 7.396 5.026 6.280 0.4078 -1.1901 -2.1092 + 177VAL HG23 2393 7.250 4.985 6.183 0.5729 1.0931 -1.2584 + 177VAL C 2394 7.338 5.301 5.961 -1.0097 -0.7225 0.3309 + 177VAL O 2395 7.260 5.297 5.868 -0.4993 0.4222 -0.4530 + 178PHE N 2396 7.389 5.422 5.985 0.4665 -0.7101 0.4615 + 178PHE HN 2397 7.448 5.434 6.065 -1.3282 -2.1110 2.0842 + 178PHE CA 2398 7.353 5.531 5.901 0.4512 0.3894 -0.2351 + 178PHE HA 2399 7.250 5.520 5.870 0.5426 1.5659 -1.0587 + 178PHE CB 2400 7.363 5.662 5.986 -0.3484 -0.6625 0.1381 + 178PHE HB1 2401 7.465 5.704 6.002 -1.2580 2.1043 -0.6326 + 178PHE HB2 2402 7.302 5.649 6.078 0.1362 0.3414 0.6207 + 178PHE CG 2403 7.303 5.781 5.907 -0.7001 0.4179 -0.1724 + 178PHE CD1 2404 7.368 5.905 5.878 0.2648 -0.1499 -0.4272 + 178PHE HD1 2405 7.474 5.911 5.900 0.1763 1.9813 -0.4309 + 178PHE CE1 2406 7.306 6.010 5.806 -0.1429 -0.0203 -0.1539 + 178PHE HE1 2407 7.354 6.101 5.777 -0.1147 0.6189 1.7842 + 178PHE CZ 2408 7.169 5.990 5.771 -0.0408 -0.5662 0.8298 + 178PHE HZ 2409 7.114 6.058 5.708 1.0589 0.0388 0.4871 + 178PHE CD2 2410 7.170 5.775 5.870 0.3843 0.8623 0.0552 + 178PHE HD2 2411 7.113 5.691 5.907 -1.8744 3.2507 2.5358 + 178PHE CE2 2412 7.103 5.876 5.802 -0.7263 0.5918 0.2923 + 178PHE HE2 2413 6.998 5.859 5.780 -0.8493 -0.9394 1.8340 + 178PHE C 2414 7.427 5.526 5.763 -0.1284 -0.3069 -0.1984 + 178PHE O 2415 7.368 5.576 5.666 0.1902 0.0103 0.1263 + 179LEU N 2416 7.555 5.471 5.757 -0.3805 -0.1446 0.1238 + 179LEU HN 2417 7.611 5.447 5.836 1.4412 0.8791 -0.7732 + 179LEU CA 2418 7.623 5.436 5.635 0.7610 0.2972 0.1019 + 179LEU HA 2419 7.619 5.520 5.567 0.1612 -0.4447 -0.8246 + 179LEU CB 2420 7.764 5.382 5.648 0.3584 0.6558 -0.5793 + 179LEU HB1 2421 7.818 5.372 5.551 -1.0869 1.9971 -1.5776 + 179LEU HB2 2422 7.747 5.286 5.701 -0.8578 1.5653 0.7466 + 179LEU CG 2423 7.866 5.476 5.733 -0.2234 0.6024 0.0168 + 179LEU HG 2424 7.816 5.528 5.818 -0.3185 2.1248 -0.9293 + 179LEU CD1 2425 7.974 5.376 5.787 -0.7029 -0.2511 -0.1574 + 179LEU HD11 2426 8.063 5.434 5.819 -1.7715 1.1782 0.3284 + 179LEU HD12 2427 8.004 5.311 5.702 -2.5010 -0.6629 -0.5054 + 179LEU HD13 2428 7.944 5.315 5.874 -0.8604 1.4911 1.0778 + 179LEU CD2 2429 7.937 5.583 5.643 0.1162 -0.4717 -0.0189 + 179LEU HD21 2430 7.867 5.664 5.614 0.4704 -0.0050 0.4145 + 179LEU HD22 2431 7.961 5.531 5.548 1.6184 -0.1976 0.1919 + 179LEU HD23 2432 8.020 5.638 5.692 -0.7173 0.4902 0.3365 + 179LEU C 2433 7.537 5.333 5.555 0.2659 -0.0892 0.7180 + 179LEU O 2434 7.511 5.342 5.431 -0.4385 -0.5343 -0.2760 + 180PHE N 2435 7.493 5.225 5.625 0.4932 1.0421 0.3558 + 180PHE HN 2436 7.523 5.211 5.719 -0.4244 1.0728 0.6612 + 180PHE CA 2437 7.408 5.113 5.575 0.2646 -0.6349 -0.2108 + 180PHE HA 2438 7.458 5.055 5.499 -2.1361 -2.4901 -0.5023 + 180PHE CB 2439 7.368 5.018 5.689 0.9685 0.9169 -0.9231 + 180PHE HB1 2440 7.281 5.043 5.754 1.5597 -1.7257 1.0736 + 180PHE HB2 2441 7.457 5.004 5.754 0.0821 -0.2212 0.1063 + 180PHE CG 2442 7.346 4.884 5.634 0.1313 0.2007 -0.0997 + 180PHE CD1 2443 7.461 4.804 5.594 -0.2902 -0.7658 0.3298 + 180PHE HD1 2444 7.563 4.839 5.606 -0.4108 -0.1890 -0.2667 + 180PHE CE1 2445 7.432 4.678 5.536 0.1003 -0.5193 -0.4097 + 180PHE HE1 2446 7.509 4.607 5.508 -0.8889 -1.1847 -1.5606 + 180PHE CZ 2447 7.302 4.638 5.509 0.0859 -0.4353 -0.6788 + 180PHE HZ 2448 7.295 4.538 5.468 -3.8041 -1.1101 1.1525 + 180PHE CD2 2449 7.219 4.840 5.611 0.5987 0.7566 -0.3655 + 180PHE HD2 2450 7.132 4.897 5.639 -1.5217 -1.5398 -1.8253 + 180PHE CE2 2451 7.193 4.719 5.551 0.5424 0.1027 0.2845 + 180PHE HE2 2452 7.089 4.692 5.538 -0.1559 2.1860 1.2197 + 180PHE C 2453 7.276 5.173 5.519 0.3482 0.2279 0.2081 + 180PHE O 2454 7.234 5.138 5.409 -0.2429 -0.0663 -0.0654 + 181ALA N 2455 7.211 5.266 5.593 -1.0778 -1.3147 0.3468 + 181ALA HN 2456 7.241 5.293 5.684 -1.5746 0.8427 -0.0784 + 181ALA CA 2457 7.093 5.338 5.553 0.0037 -0.2723 0.2830 + 181ALA HA 2458 7.017 5.263 5.540 -0.5963 0.8129 -3.8187 + 181ALA CB 2459 7.047 5.425 5.672 -0.9471 0.4922 0.1573 + 181ALA HB1 2460 7.017 5.349 5.747 0.2954 -0.2676 -0.0957 + 181ALA HB2 2461 6.954 5.477 5.639 0.0223 1.5978 -0.9093 + 181ALA HB3 2462 7.117 5.495 5.722 -1.6621 2.6204 -1.6266 + 181ALA C 2463 7.101 5.436 5.424 -0.6852 -0.0108 0.2530 + 181ALA O 2464 7.015 5.433 5.336 0.7132 -0.2731 -0.0714 + 182SER N 2465 7.205 5.524 5.417 0.2800 0.4991 -0.2940 + 182SER HN 2466 7.269 5.517 5.493 -0.0510 -2.5633 -0.2027 + 182SER CA 2467 7.208 5.649 5.336 0.0138 0.0744 -0.4841 + 182SER HA 2468 7.116 5.650 5.280 -0.6034 1.2645 0.5185 + 182SER CB 2469 7.195 5.771 5.429 0.5407 0.5698 0.0450 + 182SER HB1 2470 7.284 5.782 5.495 -0.4798 1.1184 1.3867 + 182SER HB2 2471 7.105 5.741 5.487 0.3222 -1.0966 -1.1038 + 182SER OG 2472 7.159 5.893 5.355 0.1690 0.6577 -0.1979 + 182SER HG1 2473 7.178 5.967 5.413 -1.5009 -0.3417 1.7677 + 182SER C 2474 7.330 5.662 5.246 0.4044 0.1487 -0.4540 + 182SER O 2475 7.346 5.748 5.164 0.5659 -0.1229 -0.4645 + 183VAL N 2476 7.437 5.572 5.255 -0.0750 0.0339 0.6870 + 183VAL HN 2477 7.443 5.492 5.314 -1.7918 -1.4521 -1.0060 + 183VAL CA 2478 7.536 5.575 5.150 0.2217 0.2946 0.2219 + 183VAL HA 2479 7.578 5.674 5.139 1.5307 -0.3783 -1.4813 + 183VAL CB 2480 7.654 5.492 5.181 0.3182 -0.4493 0.2650 + 183VAL HB 2481 7.613 5.396 5.218 -0.6769 0.0938 0.6026 + 183VAL CG1 2482 7.750 5.467 5.062 -0.3026 -0.4185 -0.4739 + 183VAL HG11 2483 7.854 5.448 5.093 -0.8550 0.8553 2.4170 + 183VAL HG12 2484 7.745 5.560 5.002 -1.5471 -1.4130 -2.0291 + 183VAL HG13 2485 7.706 5.388 4.996 0.1788 0.0013 -1.3058 + 183VAL CG2 2486 7.728 5.564 5.288 -0.6174 0.0529 -0.2390 + 183VAL HG21 2487 7.810 5.497 5.323 0.2539 0.6927 -1.0095 + 183VAL HG22 2488 7.680 5.599 5.382 2.2220 2.0580 0.6226 + 183VAL HG23 2489 7.770 5.653 5.237 -0.3367 1.6017 2.5295 + 183VAL C 2490 7.480 5.538 5.015 0.2273 0.1159 0.7286 + 183VAL O 2491 7.505 5.612 4.917 -0.3065 0.5969 0.3389 + 184TRP N 2492 7.411 5.426 4.997 -0.0994 -0.2592 0.0084 + 184TRP HN 2493 7.394 5.371 5.078 1.2004 1.5593 1.6144 + 184TRP CA 2494 7.373 5.381 4.864 0.6699 0.0036 -0.8261 + 184TRP HA 2495 7.389 5.455 4.788 -3.4115 -0.4308 -2.3382 + 184TRP CB 2496 7.474 5.269 4.823 -0.6112 0.6941 0.4255 + 184TRP HB1 2497 7.462 5.189 4.899 0.4493 0.8002 0.7150 + 184TRP HB2 2498 7.581 5.298 4.824 -0.1078 -1.0026 -0.3623 + 184TRP CG 2499 7.461 5.208 4.681 0.2748 0.1145 0.0867 + 184TRP CD1 2500 7.464 5.279 4.565 -0.2830 -0.3107 -0.0896 + 184TRP HD1 2501 7.503 5.379 4.571 0.8081 -0.7964 1.7984 + 184TRP NE1 2502 7.415 5.201 4.456 0.3330 0.0516 -0.0755 + 184TRP HE1 2503 7.431 5.212 4.360 1.6450 -1.0621 -0.0030 + 184TRP CE2 2504 7.375 5.079 4.503 -0.4781 -0.4486 1.1596 + 184TRP CD2 2505 7.403 5.075 4.640 -0.5575 -1.1995 -0.5397 + 184TRP CE3 2506 7.387 4.955 4.708 -0.1549 -0.4791 0.6350 + 184TRP HE3 2507 7.402 4.945 4.815 -0.0490 1.9843 0.9283 + 184TRP CZ3 2508 7.337 4.847 4.637 -0.0305 0.1313 0.0262 + 184TRP HZ3 2509 7.311 4.761 4.697 0.6680 0.3449 0.6660 + 184TRP CZ2 2510 7.334 4.966 4.431 -0.0383 0.2216 0.6939 + 184TRP HZ2 2511 7.301 4.978 4.328 -2.5982 -0.0916 1.4067 + 184TRP CH2 2512 7.306 4.852 4.500 -0.0931 -0.1376 -0.4612 + 184TRP HH2 2513 7.270 4.763 4.450 -1.2822 -0.1332 0.3438 + 184TRP C 2514 7.230 5.326 4.857 -0.1912 0.5196 0.3627 + 184TRP O 2515 7.159 5.332 4.761 0.5067 0.1862 -0.1736 + 185MET N 2516 7.183 5.273 4.972 -1.0177 0.4896 -0.4352 + 185MET HN 2517 7.242 5.270 5.053 -1.1620 -0.1323 -0.3436 + 185MET CA 2518 7.065 5.193 4.973 0.2279 -0.3136 -0.4173 + 185MET HA 2519 7.065 5.128 4.887 -1.4557 -0.7369 -0.1329 + 185MET CB 2520 7.050 5.113 5.105 -0.9580 -0.1599 -0.1831 + 185MET HB1 2521 6.947 5.071 5.116 -1.5197 1.3045 0.5195 + 185MET HB2 2522 7.061 5.195 5.179 -1.8954 1.4082 -1.6951 + 185MET CG 2523 7.155 5.005 5.134 -0.9501 -0.4133 0.5948 + 185MET HG1 2524 7.149 4.960 5.235 0.2328 -2.5063 -0.1995 + 185MET HG2 2525 7.261 5.037 5.119 -0.6844 -0.8054 1.5293 + 185MET SD 2526 7.134 4.867 5.023 0.0972 0.1312 0.1030 + 185MET CE 2527 7.223 4.734 5.105 -0.5672 -0.3480 0.3892 + 185MET HE1 2528 7.209 4.736 5.215 -1.0286 1.2071 0.3308 + 185MET HE2 2529 7.326 4.752 5.069 -1.2695 2.8753 -0.2670 + 185MET HE3 2530 7.187 4.635 5.068 0.1749 -0.0219 -1.3028 + 185MET C 2531 6.933 5.269 4.960 -0.1209 -0.1201 -0.0773 + 185MET O 2532 6.824 5.214 4.924 -0.4548 -0.0430 -0.7479 + 186ALA N 2533 6.926 5.397 4.991 0.3373 0.6369 0.5455 + 186ALA HN 2534 7.011 5.443 5.015 0.2779 -0.0062 2.1574 + 186ALA CA 2535 6.807 5.472 5.007 0.1371 -0.8197 0.0149 + 186ALA HA 2536 6.731 5.395 5.012 0.9722 -1.5999 2.9668 + 186ALA CB 2537 6.805 5.555 5.141 0.7945 -0.5903 -0.2897 + 186ALA HB1 2538 6.723 5.630 5.141 1.4413 0.2228 2.4859 + 186ALA HB2 2539 6.906 5.598 5.160 0.8213 -1.7611 2.5903 + 186ALA HB3 2540 6.783 5.487 5.226 -1.8048 -0.9430 -1.1757 + 186ALA C 2541 6.769 5.554 4.886 0.8772 0.4657 -0.3505 + 186ALA O 2542 6.674 5.624 4.887 0.5958 -0.0246 -0.4211 + 187PHE N 2543 6.845 5.550 4.781 0.1480 0.3995 -0.1102 + 187PHE HN 2544 6.931 5.500 4.790 -1.7260 -2.8361 1.3889 + 187PHE CA 2545 6.813 5.608 4.651 0.5513 -0.1203 -0.0003 + 187PHE HA 2546 6.781 5.710 4.662 0.7086 0.0943 -1.4106 + 187PHE CB 2547 6.938 5.608 4.564 -0.1772 -0.1249 0.1212 + 187PHE HB1 2548 6.925 5.670 4.473 0.5681 -1.2466 -0.7756 + 187PHE HB2 2549 6.965 5.513 4.514 -0.7588 -0.2583 0.0468 + 187PHE CG 2550 7.060 5.665 4.620 -0.0500 -0.0037 -0.4787 + 187PHE CD1 2551 7.049 5.785 4.690 -0.1208 -0.1817 -0.0506 + 187PHE HD1 2552 6.960 5.834 4.728 1.7328 0.4723 3.9437 + 187PHE CE1 2553 7.167 5.847 4.731 0.7529 1.1358 0.5199 + 187PHE HE1 2554 7.157 5.934 4.795 0.2847 1.7833 -0.4174 + 187PHE CZ 2555 7.293 5.792 4.698 0.7153 0.1994 0.8149 + 187PHE HZ 2556 7.384 5.844 4.723 0.5102 0.4840 0.9752 + 187PHE CD2 2557 7.184 5.606 4.589 0.4240 -0.3076 0.0920 + 187PHE HD2 2558 7.177 5.518 4.526 -2.0972 -1.3106 1.6391 + 187PHE CE2 2559 7.302 5.670 4.629 -0.1130 -0.1985 -0.5186 + 187PHE HE2 2560 7.399 5.627 4.608 0.9232 2.2651 -1.2308 + 187PHE C 2561 6.697 5.545 4.571 0.5084 -0.1750 0.1658 + 187PHE O 2562 6.651 5.434 4.594 -0.3115 0.0906 -0.1731 + 188ASP N 2563 6.645 5.623 4.476 0.3398 0.1677 0.2773 + 188ASP HN 2564 6.689 5.710 4.458 0.3715 -0.1593 -1.4343 + 188ASP CA 2565 6.533 5.585 4.390 -0.6778 0.2947 0.3692 + 188ASP HA 2566 6.560 5.489 4.349 0.7660 0.1960 1.4766 + 188ASP CB 2567 6.397 5.578 4.471 0.2491 0.1186 1.1316 + 188ASP HB1 2568 6.358 5.679 4.495 -1.0132 0.0529 -0.4636 + 188ASP HB2 2569 6.405 5.520 4.565 0.7225 -0.8985 0.4828 + 188ASP CG 2570 6.284 5.506 4.392 -0.7431 0.1464 -0.0796 + 188ASP OD1 2571 6.294 5.456 4.272 0.0784 -0.3115 -0.0979 + 188ASP OD2 2572 6.179 5.482 4.453 0.4691 0.0135 -0.1784 + 188ASP C 2573 6.529 5.679 4.262 -0.3143 0.9044 0.5325 + 188ASP O 2574 6.603 5.776 4.260 -0.2326 0.1570 -0.2994 + 189HSD N 2575 6.442 5.656 4.161 -0.1694 0.0398 0.7124 + 189HSD HN 2576 6.399 5.566 4.165 0.2134 -0.1399 0.7641 + 189HSD CA 2577 6.403 5.744 4.052 0.2711 -0.1281 -0.8315 + 189HSD HA 2578 6.320 5.691 4.007 -0.8516 0.0013 0.9755 + 189HSD CB 2579 6.361 5.888 4.109 -0.1390 0.5855 0.4467 + 189HSD HB1 2580 6.341 5.955 4.023 -3.1564 -0.8635 -0.1517 + 189HSD HB2 2581 6.456 5.926 4.152 -0.2689 -0.6141 1.8943 + 189HSD ND1 2582 6.120 5.847 4.188 0.3003 -0.6288 -0.0814 + 189HSD HD1 2583 6.078 5.823 4.101 -0.1927 -1.3254 0.3312 + 189HSD CG 2584 6.247 5.890 4.212 0.8991 0.1014 0.3359 + 189HSD CE1 2585 6.048 5.864 4.299 0.0268 0.2267 -0.4376 + 189HSD HE1 2586 5.944 5.834 4.302 0.6029 -1.8974 -0.6125 + 189HSD NE2 2587 6.118 5.905 4.401 0.0022 -0.1084 -0.2830 + 189HSD CD2 2588 6.245 5.925 4.341 -0.1627 0.2543 -0.5150 + 189HSD HD2 2589 6.324 5.944 4.412 0.6179 -2.5861 -0.5009 + 189HSD C 2590 6.515 5.750 3.952 0.3764 -0.6093 0.6284 + 189HSD O 2591 6.542 5.854 3.890 -0.0117 0.0369 -0.4876 + 190ARG N 2592 6.577 5.637 3.914 0.2227 -0.0588 0.4902 + 190ARG HN 2593 6.552 5.550 3.955 -2.0988 0.4147 0.2317 + 190ARG CA 2594 6.688 5.625 3.821 -0.3259 0.3006 -0.0467 + 190ARG HA 2595 6.741 5.544 3.867 2.2944 3.0912 2.2827 + 190ARG CB 2596 6.643 5.562 3.693 -0.1138 0.7450 -0.0943 + 190ARG HB1 2597 6.725 5.558 3.618 0.1515 0.8629 0.1855 + 190ARG HB2 2598 6.566 5.623 3.642 -1.4597 -0.3124 0.6185 + 190ARG CG 2599 6.581 5.420 3.704 0.1046 -0.3628 0.1077 + 190ARG HG1 2600 6.513 5.414 3.792 1.4698 0.4499 1.2715 + 190ARG HG2 2601 6.658 5.344 3.726 -2.1507 -3.2527 -1.2609 + 190ARG CD 2602 6.524 5.362 3.577 -0.0014 -0.1245 -0.0686 + 190ARG HD1 2603 6.509 5.253 3.591 -1.6276 0.1137 0.2883 + 190ARG HD2 2604 6.588 5.363 3.486 0.7887 -2.9077 0.3652 + 190ARG NE 2605 6.392 5.422 3.545 0.2142 -0.1225 0.3010 + 190ARG HE 2606 6.388 5.522 3.551 -2.6756 0.0042 -1.6728 + 190ARG CZ 2607 6.284 5.350 3.514 -0.2193 -0.0988 -0.3326 + 190ARG NH1 2608 6.173 5.429 3.499 0.0980 0.1973 -0.1602 + 190ARG HH11 2609 6.182 5.527 3.517 -1.9904 0.0428 2.2925 + 190ARG HH12 2610 6.089 5.391 3.460 0.6513 -1.9998 0.6091 + 190ARG NH2 2611 6.284 5.222 3.482 -0.1240 -0.3742 0.5981 + 190ARG HH21 2612 6.371 5.187 3.447 0.4270 -0.0382 1.5637 + 190ARG HH22 2613 6.202 5.179 3.445 -0.2060 0.8955 -0.7968 + 190ARG C 2614 6.799 5.732 3.813 -0.2189 -0.1090 -0.3659 + 190ARG O 2615 6.867 5.767 3.910 0.0008 -0.3267 0.5343 + 191GLN N 2616 6.830 5.786 3.693 0.0655 -0.0060 -0.3482 + 191GLN HN 2617 6.783 5.772 3.606 -1.1095 1.0763 0.0774 + 191GLN CA 2618 6.940 5.879 3.676 0.6983 -0.4336 -0.2784 + 191GLN HA 2619 7.022 5.835 3.731 0.6451 1.1199 1.1188 + 191GLN CB 2620 6.982 5.888 3.532 0.5402 -0.0407 0.0279 + 191GLN HB1 2621 7.060 5.966 3.524 0.2912 -0.0017 -3.2111 + 191GLN HB2 2622 6.907 5.924 3.458 0.5702 0.7406 0.3608 + 191GLN CG 2623 7.030 5.754 3.467 0.1302 -0.4516 -1.0333 + 191GLN HG1 2624 7.065 5.773 3.363 0.2799 -2.4521 -1.4010 + 191GLN HG2 2625 6.935 5.698 3.450 0.7192 -1.5227 -0.9279 + 191GLN CD 2626 7.115 5.659 3.552 0.2101 0.3365 0.6860 + 191GLN OE1 2627 7.061 5.569 3.616 -1.0098 1.0446 -0.2751 + 191GLN NE2 2628 7.253 5.675 3.549 0.2370 -0.3373 0.2557 + 191GLN HE21 2629 7.307 5.607 3.597 1.1425 -0.1904 -0.5233 + 191GLN HE22 2630 7.280 5.757 3.498 -3.4805 1.2424 0.4972 + 191GLN C 2631 6.920 6.017 3.742 -0.5224 0.5389 -0.1590 + 191GLN O 2632 6.819 6.082 3.721 0.4077 0.1623 -0.4475 + 192ALA N 2633 7.019 6.066 3.820 0.2672 -0.3895 0.3900 + 192ALA HN 2634 7.106 6.018 3.824 0.2476 -0.5107 -0.5565 + 192ALA CA 2635 7.012 6.196 3.887 -0.3339 -0.1878 0.0733 + 192ALA HA 2636 6.940 6.192 3.967 -3.0955 1.1013 -2.1709 + 192ALA CB 2637 7.152 6.239 3.942 0.2523 0.1141 -0.2939 + 192ALA HB1 2638 7.228 6.258 3.864 -0.0347 4.3873 0.2203 + 192ALA HB2 2639 7.196 6.157 4.001 -2.0639 -0.6031 0.5621 + 192ALA HB3 2640 7.160 6.322 4.015 -0.1204 -1.8281 2.0713 + 192ALA C 2641 6.957 6.320 3.807 0.4958 0.1550 -0.0090 + 192ALA O 2642 6.972 6.320 3.687 -0.3130 0.2961 0.4171 + 193GLN N 2643 6.903 6.432 3.871 0.1274 0.0429 0.6857 + 193GLN HN 2644 6.899 6.437 3.970 0.7453 -0.8738 0.7676 + 193GLN CA 2645 6.854 6.544 3.802 -0.0465 -0.3040 -0.3535 + 193GLN HA 2646 6.827 6.508 3.703 1.0067 0.0226 -0.7770 + 193GLN CB 2647 6.718 6.602 3.855 -0.3463 -0.2696 0.2801 + 193GLN HB1 2648 6.701 6.708 3.827 -1.4800 -0.6671 -0.6009 + 193GLN HB2 2649 6.723 6.617 3.965 -0.4927 0.2852 0.2154 + 193GLN CG 2650 6.595 6.525 3.820 0.3471 -0.6327 0.5051 + 193GLN HG1 2651 6.513 6.578 3.873 -0.9961 -1.0944 -1.0396 + 193GLN HG2 2652 6.615 6.428 3.871 -2.5285 -1.9197 -0.6114 + 193GLN CD 2653 6.572 6.513 3.672 0.3040 0.1048 -0.0422 + 193GLN OE1 2654 6.595 6.413 3.603 -0.1708 0.0130 -0.1634 + 193GLN NE2 2655 6.536 6.624 3.610 -0.1221 0.2772 -0.1396 + 193GLN HE21 2656 6.516 6.618 3.513 1.1820 1.3870 -0.5004 + 193GLN HE22 2657 6.564 6.709 3.657 -3.1063 0.4422 1.5928 + 193GLN C 2658 6.955 6.660 3.795 0.5552 -0.7030 0.2616 + 193GLN O 2659 6.938 6.758 3.727 0.1199 -0.5063 -0.0509 + 194GLY N 2660 7.062 6.647 3.873 -0.3158 0.0093 -0.4121 + 194GLY HN 2661 7.053 6.567 3.933 -2.2763 -0.0216 -0.6929 + 194GLY CA 2662 7.170 6.747 3.895 0.0436 -0.6084 -0.7212 + 194GLY HA1 2663 7.130 6.838 3.854 1.1586 -0.3436 -1.2696 + 194GLY HA2 2664 7.261 6.716 3.845 -0.1762 -1.6594 -0.5030 + 194GLY C 2665 7.200 6.776 4.043 0.6840 0.2769 0.3908 + 194GLY O 2666 7.276 6.862 4.070 0.3611 -0.2880 -0.4314 + 195ILE N 2667 7.140 6.699 4.137 0.2070 0.2075 0.2253 + 195ILE HN 2668 7.067 6.635 4.117 1.9030 -1.4814 -0.9202 + 195ILE CA 2669 7.159 6.703 4.281 -0.0661 -0.2382 -0.8073 + 195ILE HA 2670 7.228 6.783 4.301 0.0327 -0.7694 1.2341 + 195ILE CB 2671 7.031 6.737 4.357 -0.4116 -0.6174 0.3458 + 195ILE HB 2672 6.984 6.642 4.390 1.5593 -0.8467 2.8462 + 195ILE CG2 2673 7.060 6.820 4.488 0.7872 0.2270 -0.0505 + 195ILE HG21 2674 6.963 6.856 4.528 -0.7891 -1.0171 -2.4962 + 195ILE HG22 2675 7.112 6.916 4.469 2.4115 -0.5012 0.4523 + 195ILE HG23 2676 7.107 6.759 4.569 -0.0743 0.6383 0.7762 + 195ILE CG1 2677 6.917 6.818 4.278 -0.2138 -0.2858 -0.0096 + 195ILE HG11 2678 6.829 6.837 4.342 -1.1897 2.9278 -2.0476 + 195ILE HG12 2679 6.893 6.759 4.187 2.2149 -3.3320 1.1361 + 195ILE CD 2680 6.965 6.959 4.240 0.6997 -0.0544 0.5061 + 195ILE HD1 2681 6.892 7.017 4.179 1.9020 1.4669 0.4458 + 195ILE HD2 2682 7.064 6.954 4.190 1.5701 -0.7520 2.2212 + 195ILE HD3 2683 6.986 7.016 4.333 -4.0554 0.0461 1.7853 + 195ILE C 2684 7.230 6.581 4.337 0.2324 0.6501 -0.0158 + 195ILE O 2685 7.228 6.558 4.458 -0.5445 0.3460 -0.0265 + 196GLY N 2686 7.293 6.494 4.259 -0.4717 0.1221 0.2919 + 196GLY HN 2687 7.317 6.522 4.166 -0.4198 -3.0143 -0.7594 + 196GLY CA 2688 7.336 6.364 4.300 0.3032 0.5394 -0.2901 + 196GLY HA1 2689 7.398 6.357 4.388 -0.8254 -3.3111 0.4022 + 196GLY HA2 2690 7.389 6.315 4.219 0.2152 -0.1690 0.0733 + 196GLY C 2691 7.218 6.275 4.314 0.0668 0.6499 0.4654 + 196GLY O 2692 7.107 6.304 4.275 0.3012 0.5823 1.1631 + 197ARG N 2693 7.238 6.148 4.358 0.4620 -0.1224 0.0607 + 197ARG HN 2694 7.330 6.128 4.390 0.4170 2.2493 2.0061 + 197ARG CA 2695 7.129 6.053 4.378 -0.0698 0.5171 0.6345 + 197ARG HA 2696 7.070 6.044 4.288 -1.0995 1.4205 1.1841 + 197ARG CB 2697 7.185 5.904 4.376 0.2039 -0.2792 0.0328 + 197ARG HB1 2698 7.108 5.830 4.408 1.3891 -0.8643 1.6153 + 197ARG HB2 2699 7.257 5.897 4.460 2.0983 -0.9582 -1.5660 + 197ARG CG 2700 7.233 5.851 4.242 -0.0136 -0.2635 0.2882 + 197ARG HG1 2701 7.315 5.922 4.217 0.4159 -0.3743 1.3537 + 197ARG HG2 2702 7.156 5.863 4.163 1.9068 0.5265 -1.5689 + 197ARG CD 2703 7.293 5.707 4.244 -0.3323 -0.1525 0.2866 + 197ARG HD1 2704 7.336 5.693 4.346 -1.0956 -0.7140 0.5397 + 197ARG HD2 2705 7.372 5.694 4.167 -1.0685 0.0303 -0.5098 + 197ARG NE 2706 7.189 5.605 4.235 0.1710 0.1451 -0.2392 + 197ARG HE 2707 7.094 5.634 4.224 0.1206 0.0032 -0.1808 + 197ARG CZ 2708 7.217 5.479 4.199 0.0525 -0.3045 -0.7393 + 197ARG NH1 2709 7.123 5.401 4.152 -0.5465 -0.0690 -0.0155 + 197ARG HH11 2710 7.036 5.444 4.128 -0.5469 2.3099 3.4430 + 197ARG HH12 2711 7.160 5.318 4.109 5.6183 1.7380 0.9145 + 197ARG NH2 2712 7.334 5.422 4.201 0.2426 -0.4801 0.1843 + 197ARG HH21 2713 7.333 5.330 4.162 -1.2090 0.2489 -1.6550 + 197ARG HH22 2714 7.425 5.459 4.221 0.8207 -1.2215 -0.9355 + 197ARG C 2715 7.013 6.077 4.472 0.4929 -0.4956 0.9614 + 197ARG O 2716 7.028 6.123 4.589 0.8138 -0.1279 -0.3584 + 198VAL N 2717 6.887 6.070 4.421 -0.5147 -0.3981 0.2124 + 198VAL HN 2718 6.875 6.025 4.332 2.3049 -0.8860 0.0030 + 198VAL CA 2719 6.770 6.108 4.489 -0.0159 -0.1607 -0.5428 + 198VAL HA 2720 6.793 6.191 4.554 0.9071 -0.2651 -0.7134 + 198VAL CB 2721 6.653 6.154 4.393 -0.2073 -0.2888 -0.3000 + 198VAL HB 2722 6.600 6.065 4.354 -1.2491 -0.0374 0.5097 + 198VAL CG1 2723 6.546 6.233 4.474 -0.4336 -0.7113 0.0225 + 198VAL HG11 2724 6.463 6.255 4.403 2.0313 -1.0893 -3.2200 + 198VAL HG12 2725 6.591 6.331 4.500 -4.2943 1.3955 -0.4763 + 198VAL HG13 2726 6.515 6.172 4.562 -0.6801 0.2583 0.6160 + 198VAL CG2 2727 6.700 6.249 4.284 -0.1658 0.5422 0.1533 + 198VAL HG21 2728 6.612 6.292 4.232 -2.0108 0.4757 2.9620 + 198VAL HG22 2729 6.746 6.190 4.202 0.3824 -1.7513 2.0038 + 198VAL HG23 2730 6.763 6.328 4.331 2.9042 -1.1609 -0.8230 + 198VAL C 2731 6.731 6.000 4.583 0.2866 0.4755 -0.0634 + 198VAL O 2732 6.683 5.896 4.542 -0.2884 0.4937 -0.6998 + 199ARG N 2733 6.733 6.034 4.708 0.3183 0.4543 0.1922 + 199ARG HN 2734 6.781 6.120 4.728 0.2115 0.4228 0.6045 + 199ARG CA 2735 6.682 5.964 4.824 0.2822 -0.1389 -0.0378 + 199ARG HA 2736 6.720 5.863 4.830 -0.3504 -0.4359 -0.8483 + 199ARG CB 2737 6.724 6.051 4.949 0.0643 -0.2303 -0.2086 + 199ARG HB1 2738 6.657 6.028 5.035 -0.0898 1.2583 0.0849 + 199ARG HB2 2739 6.716 6.159 4.928 0.3512 0.0759 1.1565 + 199ARG CG 2740 6.856 6.008 4.999 -0.0295 0.7763 -0.2241 + 199ARG HG1 2741 6.928 5.988 4.917 -0.9295 0.5007 -0.9622 + 199ARG HG2 2742 6.850 5.912 5.056 -0.6514 0.5869 -0.6019 + 199ARG CD 2743 6.923 6.108 5.100 0.3473 -0.2247 -0.5495 + 199ARG HD1 2744 6.873 6.126 5.197 -0.9138 3.7693 -1.7225 + 199ARG HD2 2745 6.925 6.202 5.040 0.2892 -0.8714 -1.5922 + 199ARG NE 2746 7.061 6.058 5.115 -0.1481 -0.3260 0.5441 + 199ARG HE 2747 7.086 5.990 5.185 1.3011 1.9366 2.3651 + 199ARG CZ 2748 7.172 6.097 5.050 -0.2235 -0.7600 -0.2938 + 199ARG NH1 2749 7.284 6.030 5.048 0.5944 0.3883 -0.1241 + 199ARG HH11 2750 7.351 6.052 4.977 0.1866 -1.4685 -1.1444 + 199ARG HH12 2751 7.290 5.946 5.102 0.1346 -0.1797 -0.9271 + 199ARG NH2 2752 7.185 6.209 4.977 0.4232 -0.0137 0.0376 + 199ARG HH21 2753 7.122 6.285 4.993 0.9304 0.2051 1.1007 + 199ARG HH22 2754 7.268 6.231 4.925 0.5858 -1.2461 -0.2570 + 199ARG C 2755 6.528 5.948 4.821 -0.2028 0.0068 0.2403 + 199ARG O 2756 6.455 6.031 4.764 -0.1469 -0.0508 0.3747 + 200VAL N 2757 6.477 5.834 4.880 -0.1552 -0.1521 0.0148 + 200VAL HN 2758 6.548 5.765 4.881 -1.1617 -1.2040 0.8894 + 200VAL CA 2759 6.340 5.808 4.922 -0.3409 0.1183 0.2579 + 200VAL HA 2760 6.287 5.830 4.830 -1.1130 2.5463 1.2036 + 200VAL CB 2761 6.314 5.664 4.968 -0.2216 -0.2764 0.2816 + 200VAL HB 2762 6.377 5.645 5.058 -0.0640 -0.7173 0.0822 + 200VAL CG1 2763 6.173 5.658 5.036 0.5074 -0.2638 -0.5894 + 200VAL HG11 2764 6.098 5.697 4.963 0.8697 0.1387 -0.7482 + 200VAL HG12 2765 6.160 5.713 5.131 -0.3145 -2.7108 0.8051 + 200VAL HG13 2766 6.151 5.554 5.068 -0.9484 0.4215 0.8096 + 200VAL CG2 2767 6.316 5.566 4.845 0.6003 -0.2789 0.2347 + 200VAL HG21 2768 6.345 5.463 4.876 0.7600 -0.1017 0.6945 + 200VAL HG22 2769 6.383 5.605 4.765 1.4197 -0.2498 0.9137 + 200VAL HG23 2770 6.215 5.557 4.801 0.4707 -1.7102 0.7744 + 200VAL C 2771 6.303 5.912 5.020 0.4680 0.4004 -0.0447 + 200VAL O 2772 6.378 5.946 5.105 -1.0652 0.2001 -0.4193 + 201LEU N 2773 6.178 5.973 5.007 0.3795 0.0789 -0.3693 + 201LEU HN 2774 6.118 5.962 4.928 -0.2033 2.0473 -0.2352 + 201LEU CA 2775 6.123 6.075 5.102 -0.0538 0.2547 -0.3372 + 201LEU HA 2776 6.194 6.157 5.109 2.1530 -1.6140 0.2326 + 201LEU CB 2777 5.994 6.135 5.039 0.2107 1.0927 0.0293 + 201LEU HB1 2778 5.950 6.202 5.116 0.2171 -2.3238 3.3393 + 201LEU HB2 2779 5.911 6.064 5.020 -0.5201 2.1245 -0.7506 + 201LEU CG 2780 6.019 6.223 4.917 0.1061 -0.0406 -0.1013 + 201LEU HG 2781 6.092 6.173 4.850 4.0660 1.1059 2.9582 + 201LEU CD1 2782 5.890 6.270 4.841 0.3837 1.1786 -0.0564 + 201LEU HD11 2783 5.918 6.313 4.743 0.8196 -1.4362 -1.1756 + 201LEU HD12 2784 5.836 6.346 4.902 -2.7554 -1.2601 0.5014 + 201LEU HD13 2785 5.820 6.185 4.827 2.4027 -0.3464 -1.4119 + 201LEU CD2 2786 6.088 6.344 4.970 -0.2137 -0.5720 0.0405 + 201LEU HD21 2787 6.109 6.419 4.890 -0.9561 0.0035 0.3684 + 201LEU HD22 2788 6.190 6.330 5.011 -1.6611 -0.9133 3.8892 + 201LEU HD23 2789 6.028 6.387 5.053 0.3005 -2.1646 1.2703 + 201LEU C 2790 6.108 6.027 5.250 0.5499 0.5164 0.4982 + 201LEU O 2791 6.075 5.913 5.271 0.0101 -0.4921 0.0343 + 202ILE N 2792 6.144 6.121 5.347 0.9486 -0.3178 0.2294 + 202ILE HN 2793 6.188 6.206 5.321 -0.0677 0.2728 0.3683 + 202ILE CA 2794 6.113 6.107 5.490 0.1233 -0.2217 -0.0067 + 202ILE HA 2795 6.140 6.208 5.517 1.7190 0.0566 -2.3384 + 202ILE CB 2796 5.963 6.071 5.526 0.8234 0.6932 -0.2205 + 202ILE HB 2797 5.941 5.970 5.485 -0.5448 0.8381 0.0842 + 202ILE CG2 2798 5.946 6.052 5.678 -0.7699 0.4429 -0.9900 + 202ILE HG21 2799 5.956 6.153 5.724 0.9195 0.8721 -2.2186 + 202ILE HG22 2800 6.025 5.990 5.726 -1.6698 0.9484 1.3037 + 202ILE HG23 2801 5.842 6.016 5.693 -0.9203 1.0778 -0.4607 + 202ILE CG1 2802 5.861 6.168 5.456 -0.2990 -0.6457 0.1513 + 202ILE HG11 2803 5.760 6.139 5.493 -0.4610 -1.0265 -0.5738 + 202ILE HG12 2804 5.867 6.148 5.347 -1.8613 -0.5534 0.0255 + 202ILE CD 2805 5.896 6.314 5.480 0.3445 0.4711 0.7245 + 202ILE HD1 2806 5.831 6.382 5.421 2.0973 1.0183 -0.6630 + 202ILE HD2 2807 5.993 6.334 5.431 0.2793 -1.0232 -0.0477 + 202ILE HD3 2808 5.903 6.336 5.589 0.7641 0.2583 0.7405 + 202ILE C 2809 6.219 6.030 5.558 0.4196 -0.4416 -0.0976 + 202ILE O 2810 6.287 6.072 5.650 -0.6486 -0.1130 0.3130 + 203ILE N 2811 6.236 5.906 5.511 -1.3297 0.0199 -0.0271 + 203ILE HN 2812 6.185 5.895 5.426 0.1371 1.7692 -1.2074 + 203ILE CA 2813 6.300 5.788 5.570 -0.3845 -0.3873 0.2180 + 203ILE HA 2814 6.234 5.769 5.654 -1.6258 -1.0134 -0.8592 + 203ILE CB 2815 6.299 5.663 5.473 -0.2652 -0.2369 0.0116 + 203ILE HB 2816 6.192 5.636 5.455 -0.1870 -0.4600 -0.1174 + 203ILE CG2 2817 6.347 5.699 5.330 0.4393 -0.2507 0.3061 + 203ILE HG21 2818 6.324 5.617 5.259 -1.3496 -0.5027 1.1040 + 203ILE HG22 2819 6.456 5.709 5.315 0.4258 -3.0900 -2.6729 + 203ILE HG23 2820 6.300 5.793 5.291 1.7465 0.1404 -0.3770 + 203ILE CG1 2821 6.382 5.545 5.527 -0.0461 0.3202 0.3315 + 203ILE HG11 2822 6.488 5.577 5.541 -0.2913 2.1508 -1.4191 + 203ILE HG12 2823 6.402 5.473 5.445 0.8345 2.8779 -1.8520 + 203ILE CD 2824 6.317 5.479 5.655 -0.0856 -0.7542 0.1228 + 203ILE HD1 2825 6.359 5.378 5.676 -1.9666 -1.6945 -0.4969 + 203ILE HD2 2826 6.210 5.466 5.631 0.7567 -4.6337 -2.4107 + 203ILE HD3 2827 6.335 5.549 5.740 -0.7931 0.1568 -0.4539 + 203ILE C 2828 6.439 5.819 5.624 0.0883 0.7110 0.0194 + 203ILE O 2829 6.476 5.780 5.735 -0.3719 0.0476 -0.4036 + 204VAL N 2830 6.523 5.892 5.550 -0.0537 0.2495 0.0683 + 204VAL HN 2831 6.493 5.925 5.461 -0.4375 -0.7072 -0.1638 + 204VAL CA 2832 6.661 5.913 5.585 -0.0900 -0.2600 0.5141 + 204VAL HA 2833 6.711 5.820 5.608 0.3543 -0.0305 0.4882 + 204VAL CB 2834 6.741 5.962 5.465 0.0260 -0.1069 -0.5120 + 204VAL HB 2835 6.688 6.049 5.419 -0.6268 -1.0663 -1.6328 + 204VAL CG1 2836 6.886 6.008 5.504 0.3574 0.1126 0.0682 + 204VAL HG11 2837 6.875 6.094 5.574 -1.2581 0.1420 -0.1752 + 204VAL HG12 2838 6.939 6.047 5.414 -0.1247 -0.3891 -0.4388 + 204VAL HG13 2839 6.948 5.929 5.552 -0.4721 -0.7784 -0.2901 + 204VAL CG2 2840 6.745 5.860 5.348 0.0405 -0.1531 -0.1925 + 204VAL HG21 2841 6.659 5.791 5.342 0.2057 -0.6435 2.0429 + 204VAL HG22 2842 6.837 5.803 5.373 -0.0866 0.0513 0.8206 + 204VAL HG23 2843 6.765 5.904 5.248 -1.5229 0.5458 -0.2306 + 204VAL C 2844 6.682 5.991 5.716 0.1363 0.0329 -0.1297 + 204VAL O 2845 6.767 5.962 5.800 -0.0807 -0.1782 0.1194 + 205GLY N 2846 6.592 6.087 5.744 0.0350 -0.2300 0.2865 + 205GLY HN 2847 6.510 6.085 5.687 -0.4741 3.1839 0.6658 + 205GLY CA 2848 6.609 6.175 5.857 -0.3573 0.1387 0.4515 + 205GLY HA1 2849 6.560 6.270 5.839 0.6508 0.3212 -1.5563 + 205GLY HA2 2850 6.714 6.195 5.869 -0.1601 0.5928 -1.5927 + 205GLY C 2851 6.557 6.113 5.980 0.2965 0.7807 -0.8601 + 205GLY O 2852 6.608 6.132 6.091 -0.5101 -0.0547 -0.3651 + 206ILE N 2853 6.446 6.036 5.969 -0.6165 -0.3464 0.3129 + 206ILE HN 2854 6.410 6.007 5.881 0.5688 -1.6947 0.2352 + 206ILE CA 2855 6.391 5.970 6.084 0.0635 -0.3664 -0.2809 + 206ILE HA 2856 6.384 6.049 6.158 2.3766 -0.7036 0.3573 + 206ILE CB 2857 6.243 5.928 6.063 -0.4689 0.7761 -0.3434 + 206ILE HB 2858 6.221 5.864 6.151 1.3416 0.9463 0.2803 + 206ILE CG2 2859 6.166 6.056 6.049 0.2202 0.2399 0.5102 + 206ILE HG21 2860 6.200 6.110 5.957 0.6164 -0.8129 0.0249 + 206ILE HG22 2861 6.189 6.125 6.133 -0.5429 2.0552 -0.7039 + 206ILE HG23 2862 6.057 6.039 6.044 -0.3424 3.4541 -1.6327 + 206ILE CG1 2863 6.221 5.840 5.933 -0.4214 -0.2588 -0.2846 + 206ILE HG11 2864 6.293 5.756 5.923 1.1481 1.2186 -2.3533 + 206ILE HG12 2865 6.258 5.908 5.853 2.3362 -0.7409 0.4589 + 206ILE CD 2866 6.072 5.794 5.915 0.3954 -0.8325 -0.0700 + 206ILE HD1 2867 6.059 5.741 5.818 -1.4771 -0.0603 -0.2834 + 206ILE HD2 2868 5.996 5.876 5.915 1.5856 0.3151 -0.1773 + 206ILE HD3 2869 6.041 5.717 5.989 1.3667 -0.0808 1.1606 + 206ILE C 2870 6.479 5.854 6.134 0.2127 -0.7333 -0.0672 + 206ILE O 2871 6.478 5.824 6.251 -1.0931 -0.2498 0.1309 + 207VAL N 2872 6.563 5.798 6.042 -0.2549 -0.3228 -0.4044 + 207VAL HN 2873 6.559 5.834 5.949 2.3257 -0.2025 -0.5150 + 207VAL CA 2874 6.669 5.696 6.061 1.1122 0.1396 -0.5445 + 207VAL HA 2875 6.617 5.623 6.121 -0.4064 -0.6354 -2.6881 + 207VAL CB 2876 6.706 5.618 5.939 0.2208 -0.5261 0.2966 + 207VAL HB 2877 6.724 5.689 5.856 0.4200 -0.8616 0.0470 + 207VAL CG1 2878 6.833 5.542 5.957 -0.0415 -0.9344 -0.2928 + 207VAL HG11 2879 6.860 5.491 5.862 -0.2787 0.6965 -1.2915 + 207VAL HG12 2880 6.828 5.459 6.030 -0.1449 -0.5318 0.1677 + 207VAL HG13 2881 6.914 5.611 5.989 -1.6379 -0.1244 2.3564 + 207VAL CG2 2882 6.599 5.520 5.892 -0.0666 -0.7532 0.2706 + 207VAL HG21 2883 6.499 5.564 5.876 1.0618 1.3980 -1.5056 + 207VAL HG22 2884 6.592 5.434 5.962 3.3735 -1.5342 -0.1317 + 207VAL HG23 2885 6.617 5.473 5.792 0.2851 -1.4369 0.6435 + 207VAL C 2886 6.773 5.751 6.151 -0.5011 -0.0894 0.1370 + 207VAL O 2887 6.796 5.700 6.258 0.6192 -0.2327 -0.3212 + 208LEU N 2888 6.823 5.881 6.125 0.1509 -0.0023 0.4691 + 208LEU HN 2889 6.785 5.926 6.045 1.4082 -2.6217 -1.7494 + 208LEU CA 2890 6.917 5.948 6.215 -0.1291 -0.7643 0.2694 + 208LEU HA 2891 6.984 5.866 6.236 -0.2742 -0.7512 0.8009 + 208LEU CB 2892 6.999 6.056 6.140 0.2151 0.0305 0.1860 + 208LEU HB1 2893 6.922 6.127 6.103 0.9518 0.9053 0.3053 + 208LEU HB2 2894 7.046 5.997 6.060 0.8557 0.1943 0.4398 + 208LEU CG 2895 7.106 6.134 6.223 0.3412 0.7775 0.1153 + 208LEU HG 2896 7.068 6.171 6.321 -0.7715 0.8812 -0.3398 + 208LEU CD1 2897 7.225 6.027 6.261 -0.8550 -0.0718 0.2575 + 208LEU HD11 2898 7.249 5.970 6.169 0.9916 1.0271 -0.0023 + 208LEU HD12 2899 7.190 5.959 6.341 0.7813 1.0352 2.0134 + 208LEU HD13 2900 7.313 6.087 6.294 1.0319 -1.2095 -2.3671 + 208LEU CD2 2901 7.163 6.260 6.154 -0.7104 0.2425 1.4272 + 208LEU HD21 2902 7.250 6.300 6.211 1.7541 0.0104 -1.8952 + 208LEU HD22 2903 7.097 6.345 6.127 2.9827 2.0916 -3.1356 + 208LEU HD23 2904 7.185 6.231 6.049 -0.0593 0.7606 1.4122 + 208LEU C 2905 6.857 5.995 6.348 0.0101 -0.0854 -0.0520 + 208LEU O 2906 6.921 5.993 6.454 -0.6873 -0.0129 0.1580 + 209GLY N 2907 6.729 6.035 6.353 -0.5384 0.1226 0.3006 + 209GLY HN 2908 6.680 6.062 6.271 1.3616 1.1327 -0.5633 + 209GLY CA 2909 6.646 6.068 6.473 0.1185 -0.0506 0.3478 + 209GLY HA1 2910 6.540 6.074 6.451 0.1647 0.4773 0.2530 + 209GLY HA2 2911 6.664 6.159 6.528 -1.9017 1.1145 -0.7784 + 209GLY C 2912 6.652 5.959 6.580 0.1337 -0.3909 0.1987 + 209GLY O 2913 6.667 5.976 6.701 0.3796 -0.4992 -1.0267 + 210LEU N 2914 6.637 5.836 6.528 -0.1843 0.2506 -0.9906 + 210LEU HN 2915 6.619 5.828 6.431 -1.0077 3.9701 -1.3020 + 210LEU CA 2916 6.635 5.713 6.604 0.2142 0.5202 0.1626 + 210LEU HA 2917 6.564 5.718 6.686 0.4841 -1.5619 0.5733 + 210LEU CB 2918 6.598 5.590 6.505 -0.2645 -0.7494 0.1787 + 210LEU HB1 2919 6.660 5.592 6.413 0.5824 1.9600 0.7287 + 210LEU HB2 2920 6.493 5.619 6.482 0.3184 1.3975 0.0585 + 210LEU CG 2921 6.602 5.451 6.579 0.7076 -0.8042 0.1392 + 210LEU HG 2922 6.594 5.474 6.688 -0.8052 1.1694 -0.3328 + 210LEU CD1 2923 6.503 5.357 6.520 -0.7276 -0.1217 0.8961 + 210LEU HD11 2924 6.398 5.391 6.514 -0.2149 1.5661 0.8923 + 210LEU HD12 2925 6.507 5.264 6.581 -0.2305 -1.0880 -0.5469 + 210LEU HD13 2926 6.522 5.324 6.415 1.1188 -1.2975 1.5367 + 210LEU CD2 2927 6.741 5.378 6.573 0.8367 -0.5995 -0.4653 + 210LEU HD21 2928 6.780 5.372 6.677 0.4172 -1.4780 -0.3418 + 210LEU HD22 2929 6.807 5.422 6.495 0.5191 0.9207 0.0993 + 210LEU HD23 2930 6.729 5.276 6.530 -1.1811 -0.5797 -0.0206 + 210LEU C 2931 6.767 5.683 6.671 0.4027 0.0758 -0.5384 + 210LEU O 2932 6.772 5.647 6.790 -0.1956 0.3799 -0.3496 + 211LEU N 2933 6.884 5.713 6.610 -0.3341 0.2367 0.4304 + 211LEU HN 2934 6.874 5.754 6.520 0.7730 -1.3250 -0.4505 + 211LEU CA 2935 7.008 5.671 6.668 0.3515 -0.1148 0.1232 + 211LEU HA 2936 6.990 5.572 6.707 -2.5166 1.0337 2.0363 + 211LEU CB 2937 7.116 5.678 6.558 -0.4859 0.3824 0.0782 + 211LEU HB1 2938 7.219 5.680 6.601 -0.6148 2.7420 0.4158 + 211LEU HB2 2939 7.103 5.774 6.503 0.4287 0.5197 0.0933 + 211LEU CG 2940 7.101 5.564 6.467 -0.2029 0.4343 0.3692 + 211LEU HG 2941 6.995 5.554 6.435 -0.1985 0.7447 0.2522 + 211LEU CD1 2942 7.179 5.590 6.334 0.0903 -0.1403 0.9032 + 211LEU HD11 2943 7.287 5.577 6.359 -0.0853 0.1535 1.8515 + 211LEU HD12 2944 7.157 5.691 6.293 0.0573 -0.8614 -0.9506 + 211LEU HD13 2945 7.162 5.503 6.267 -1.2689 0.7991 -0.0175 + 211LEU CD2 2946 7.138 5.433 6.534 0.4335 0.4732 -0.0919 + 211LEU HD21 2947 7.141 5.352 6.457 2.1905 -0.9066 1.3282 + 211LEU HD22 2948 7.067 5.403 6.613 -0.1748 -1.6057 -1.3283 + 211LEU HD23 2949 7.236 5.436 6.587 0.3561 -2.0307 0.3146 + 211LEU C 2950 7.053 5.768 6.779 -0.8754 0.2677 -0.4251 + 211LEU O 2951 7.114 5.722 6.871 0.5768 0.4247 -0.1933 + 212VAL N 2952 7.020 5.893 6.778 0.1770 -0.0472 0.4978 + 212VAL HN 2953 7.001 5.931 6.687 -0.2435 1.3442 1.1403 + 212VAL CA 2954 7.047 5.985 6.886 0.5398 -0.0255 -0.8242 + 212VAL HA 2955 7.155 5.987 6.891 0.5062 0.5229 -0.1416 + 212VAL CB 2956 6.980 6.122 6.865 0.5946 -0.1294 0.3977 + 212VAL HB 2957 6.874 6.102 6.841 0.3026 0.1954 1.3580 + 212VAL CG1 2958 7.004 6.226 6.980 0.3898 -0.0785 -0.1363 + 212VAL HG11 2959 7.114 6.225 6.997 0.2496 -3.0981 1.1976 + 212VAL HG12 2960 6.944 6.208 7.072 0.6201 -0.3949 -0.0479 + 212VAL HG13 2961 6.974 6.327 6.943 0.0791 0.0112 0.3377 + 212VAL CG2 2962 7.034 6.183 6.737 -0.4169 -0.0714 -0.1377 + 212VAL HG21 2963 7.009 6.292 6.739 -1.9433 -0.3511 3.1475 + 212VAL HG22 2964 6.982 6.142 6.648 -2.1769 0.1392 0.7490 + 212VAL HG23 2965 7.144 6.177 6.721 -0.0243 4.4114 -0.4814 + 212VAL C 2966 6.991 5.935 7.020 0.5591 0.3786 -0.6669 + 212VAL O 2967 7.058 5.954 7.124 0.7400 0.5522 -0.4711 + 213PHE N 2968 6.870 5.868 7.014 0.1506 0.0846 0.3491 + 213PHE HN 2969 6.830 5.854 6.924 0.6280 1.2872 -0.0678 + 213PHE CA 2970 6.810 5.796 7.122 0.0488 0.5498 -0.1534 + 213PHE HA 2971 6.805 5.853 7.213 -2.9215 -1.0873 0.8609 + 213PHE CB 2972 6.663 5.757 7.081 0.2874 0.1127 1.1043 + 213PHE HB1 2973 6.654 5.698 6.988 2.2236 1.4592 -0.0099 + 213PHE HB2 2974 6.612 5.853 7.059 -0.3671 -0.3777 0.4304 + 213PHE CG 2975 6.584 5.679 7.180 -0.5003 -0.1030 -0.1310 + 213PHE CD1 2976 6.599 5.540 7.185 0.2498 -0.3603 0.2185 + 213PHE HD1 2977 6.666 5.486 7.119 0.3212 -0.6919 0.5572 + 213PHE CE1 2978 6.529 5.459 7.276 -0.5035 -0.6771 -0.6017 + 213PHE HE1 2979 6.538 5.352 7.267 -0.1640 -0.9106 1.9734 + 213PHE CZ 2980 6.452 5.523 7.379 -0.2383 -0.0709 -0.2143 + 213PHE HZ 2981 6.398 5.465 7.452 0.4092 -0.8894 -0.3804 + 213PHE CD2 2982 6.498 5.740 7.278 0.0494 -0.5551 -0.1099 + 213PHE HD2 2983 6.497 5.847 7.293 1.8556 -0.2371 -1.8369 + 213PHE CE2 2984 6.439 5.658 7.384 0.0274 -0.9328 0.5873 + 213PHE HE2 2985 6.374 5.711 7.452 0.3548 2.3136 -1.4379 + 213PHE C 2986 6.891 5.677 7.169 -0.9832 -0.5931 -0.4147 + 213PHE O 2987 6.929 5.672 7.289 0.4448 0.1374 0.4494 + 214VAL N 2988 6.939 5.586 7.082 0.4387 -0.0637 -0.3298 + 214VAL HN 2989 6.897 5.573 6.993 0.6355 2.8226 -0.9506 + 214VAL CA 2990 7.029 5.487 7.125 -0.5536 0.7376 0.5096 + 214VAL HA 2991 6.984 5.440 7.211 -1.5840 1.3798 0.3450 + 214VAL CB 2992 7.025 5.377 7.024 -0.3155 -0.4537 -0.3374 + 214VAL HB 2993 7.077 5.412 6.933 -1.8926 0.7260 -0.8297 + 214VAL CG1 2994 7.101 5.253 7.076 0.3463 -0.1847 0.1717 + 214VAL HG11 2995 7.053 5.214 7.169 -1.4294 2.2597 0.3713 + 214VAL HG12 2996 7.207 5.285 7.092 -0.0209 2.0773 -1.5234 + 214VAL HG13 2997 7.110 5.171 7.001 1.1101 -0.2842 0.3568 + 214VAL CG2 2998 6.880 5.331 6.997 0.9124 -0.2005 -0.6377 + 214VAL HG21 2999 6.824 5.405 6.936 -2.8782 0.1984 2.9045 + 214VAL HG22 3000 6.823 5.307 7.090 2.2530 1.4633 0.6763 + 214VAL HG23 3001 6.884 5.241 6.932 -0.2846 -1.1689 0.5667 + 214VAL C 3002 7.165 5.533 7.173 -0.4421 0.1690 0.0946 + 214VAL O 3003 7.217 5.482 7.269 -0.2203 -0.1001 0.3395 + 215SER N 3004 7.227 5.629 7.109 -0.0632 0.1876 1.3093 + 215SER HN 3005 7.179 5.672 7.033 0.4457 1.2446 1.5800 + 215SER CA 3006 7.353 5.691 7.144 -0.0615 -0.7861 -0.3408 + 215SER HA 3007 7.432 5.618 7.150 -0.0379 -0.6964 0.5752 + 215SER CB 3008 7.396 5.797 7.035 -0.1208 -0.2111 -0.3432 + 215SER HB1 3009 7.317 5.873 7.017 1.3073 1.7907 1.3619 + 215SER HB2 3010 7.421 5.744 6.941 1.6242 -2.9292 1.4890 + 215SER OG 3011 7.512 5.872 7.077 -0.2202 0.9557 -0.6538 + 215SER HG1 3012 7.589 5.818 7.056 -0.4087 -0.0635 1.1606 + 215SER C 3013 7.353 5.754 7.289 -0.3933 -0.2202 0.0515 + 215SER O 3014 7.455 5.741 7.360 -0.4155 0.2281 -0.0940 + 216THR N 3015 7.245 5.828 7.326 0.0287 -0.1761 -0.9314 + 216THR HN 3016 7.170 5.856 7.266 0.5407 0.6228 -1.2251 + 216THR CA 3017 7.233 5.870 7.465 -0.4990 -0.0893 -0.6674 + 216THR HA 3018 7.247 5.781 7.525 0.9138 1.6031 1.6654 + 216THR CB 3019 7.339 5.977 7.508 -0.0821 0.6353 0.1982 + 216THR HB 3020 7.377 6.041 7.426 2.4522 0.3610 1.0746 + 216THR OG1 3021 7.453 5.908 7.554 0.0509 0.2111 0.0077 + 216THR HG1 3022 7.471 5.848 7.481 -1.8764 1.2235 -1.3936 + 216THR CG2 3023 7.303 6.066 7.627 0.3030 -0.3894 -0.1126 + 216THR HG21 3024 7.387 6.136 7.648 -0.3102 0.0486 0.9295 + 216THR HG22 3025 7.275 6.013 7.720 -1.2694 -2.4696 -1.6812 + 216THR HG23 3026 7.220 6.130 7.590 -1.0769 -2.5564 -0.9591 + 216THR C 3027 7.091 5.917 7.487 0.4798 0.4248 -0.7030 + 216THR O 3028 7.045 6.017 7.432 -0.6287 0.0932 -0.3874 + 217THR N 3029 7.007 5.847 7.567 -0.4797 0.1032 0.2213 + 217THR HN 3030 7.026 5.761 7.613 0.4102 0.7446 1.0853 + 217THR CA 3031 6.873 5.899 7.601 -0.7423 -0.0872 0.6779 + 217THR HA 3032 6.819 5.918 7.510 0.1563 -2.5882 -0.4484 + 217THR CB 3033 6.787 5.807 7.677 0.6076 -0.3755 0.1134 + 217THR HB 3034 6.700 5.852 7.730 0.3818 0.0962 -0.6454 + 217THR OG1 3035 6.846 5.729 7.778 -0.0683 -0.2170 0.3818 + 217THR HG1 3036 6.784 5.667 7.818 1.1527 -2.3899 -0.8852 + 217THR CG2 3037 6.725 5.700 7.577 -0.0126 0.9578 -0.2080 + 217THR HG21 3038 6.805 5.666 7.509 0.1035 1.9422 -0.5732 + 217THR HG22 3039 6.637 5.747 7.527 -0.6861 0.6838 0.6735 + 217THR HG23 3040 6.689 5.609 7.631 2.8931 -1.0138 -1.3616 + 217THR C 3041 6.882 6.026 7.679 0.4969 0.0427 -0.2018 + 217THR O 3042 6.959 6.045 7.773 0.2555 -0.4826 -0.1886 + 218VAL N 3043 6.804 6.131 7.634 1.2722 0.1674 0.0294 + 218VAL HN 3044 6.751 6.114 7.551 -0.9260 3.1928 0.6567 + 218VAL CA 3045 6.801 6.268 7.692 0.0518 0.2957 0.0121 + 218VAL HA 3046 6.903 6.293 7.718 0.1945 -0.9839 0.7912 + 218VAL CB 3047 6.768 6.372 7.592 -0.4784 -0.4916 0.4404 + 218VAL HB 3048 6.687 6.337 7.525 -1.2170 2.3722 -0.3284 + 218VAL CG1 3049 6.744 6.510 7.652 0.4999 0.4307 -0.1769 + 218VAL HG11 3050 6.732 6.586 7.572 -0.9326 -0.8018 -1.1823 + 218VAL HG12 3051 6.820 6.542 7.727 1.4357 -2.6432 0.3174 + 218VAL HG13 3052 6.647 6.519 7.707 1.1218 0.8194 0.8908 + 218VAL CG2 3053 6.890 6.394 7.491 -0.5279 0.9084 0.2271 + 218VAL HG21 3054 6.921 6.300 7.441 1.0000 2.0544 -1.0606 + 218VAL HG22 3055 6.976 6.415 7.557 -0.7035 3.1106 -0.1816 + 218VAL HG23 3056 6.870 6.473 7.415 -2.3352 0.7892 0.5309 + 218VAL C 3057 6.734 6.281 7.825 0.7890 0.5881 -0.3811 + 218VAL O 3058 6.609 6.269 7.833 0.0110 0.4717 -0.2268 + 219THR N 3059 6.816 6.308 7.930 -0.1730 0.1115 0.3026 + 219THR HN 3060 6.913 6.322 7.916 -0.2076 0.1778 0.1372 + 219THR CA 3061 6.767 6.325 8.065 0.2473 -0.4889 0.2339 + 219THR HA 3062 6.687 6.397 8.067 -0.6969 -1.5217 1.0227 + 219THR CB 3063 6.724 6.196 8.126 0.5314 -0.4560 0.5489 + 219THR HB 3064 6.633 6.173 8.066 0.1315 1.1506 0.4934 + 219THR OG1 3065 6.691 6.217 8.264 0.6111 0.3942 -0.7954 + 219THR HG1 3066 6.612 6.271 8.274 -0.1326 -0.7935 0.0357 + 219THR CG2 3067 6.838 6.089 8.111 -0.4309 -0.3734 -0.6024 + 219THR HG21 3068 6.930 6.127 8.160 -1.5568 0.9445 0.6042 + 219THR HG22 3069 6.856 6.059 8.006 2.1499 0.9338 -0.5916 + 219THR HG23 3070 6.809 5.996 8.165 -1.9036 0.6421 0.4399 + 219THR C 3071 6.897 6.377 8.123 0.2084 -0.9346 0.3863 + 219THR O 3072 7.000 6.360 8.059 -0.2806 -0.1915 0.1675 + 220ALA N 3073 6.890 6.454 8.233 -0.4886 0.5977 0.1003 + 220ALA HN 3074 6.805 6.462 8.283 -1.5503 -0.2170 -1.4894 + 220ALA CA 3075 6.987 6.545 8.287 0.0519 0.3050 -0.7110 + 220ALA HA 3076 7.000 6.629 8.221 1.5215 1.1481 0.5692 + 220ALA CB 3077 6.925 6.605 8.419 -0.3357 -0.2381 -0.1069 + 220ALA HB1 3078 7.000 6.666 8.473 1.6459 -3.1525 0.6540 + 220ALA HB2 3079 6.905 6.522 8.491 -0.8767 0.3083 0.3842 + 220ALA HB3 3080 6.831 6.664 8.406 -0.3432 0.1409 1.4861 + 220ALA C 3081 7.119 6.483 8.320 0.5264 0.4271 0.0061 + 220ALA O 3082 7.229 6.520 8.283 -0.1893 0.2795 0.3730 + 221THR N 3083 7.108 6.361 8.390 0.1888 0.7173 -0.6637 + 221THR HN 3084 7.022 6.314 8.410 1.3816 -0.4468 2.3254 + 221THR CA 3085 7.230 6.291 8.430 0.2383 -0.5011 -0.4598 + 221THR HA 3086 7.310 6.364 8.428 -0.7449 0.5854 -0.6531 + 221THR CB 3087 7.217 6.225 8.568 0.6410 0.2038 0.2179 + 221THR HB 3088 7.122 6.167 8.568 -0.7974 2.3514 2.7575 + 221THR OG1 3089 7.206 6.327 8.668 0.0811 0.0585 -0.6010 + 221THR HG1 3090 7.274 6.390 8.642 -1.3131 3.1091 2.3157 + 221THR CG2 3091 7.333 6.143 8.611 -0.1458 0.4723 0.2783 + 221THR HG21 3092 7.421 6.207 8.631 0.2070 0.4951 -1.1733 + 221THR HG22 3093 7.370 6.067 8.538 0.0876 -0.2331 1.1077 + 221THR HG23 3094 7.301 6.095 8.706 -0.4429 1.8093 0.8654 + 221THR C 3095 7.249 6.181 8.331 -0.0213 0.2053 0.2589 + 221THR O 3096 7.161 6.101 8.293 -0.0063 -0.4223 0.2423 + 222LYS N 3097 7.378 6.167 8.279 -0.5359 0.0546 0.1837 + 222LYS HN 3098 7.453 6.229 8.300 -1.6618 0.9013 1.8994 + 222LYS CA 3099 7.408 6.082 8.164 0.3034 -0.6493 -0.1745 + 222LYS HA 3100 7.329 6.082 8.090 2.2193 2.7849 -2.5008 + 222LYS CB 3101 7.528 6.148 8.095 -0.3906 -0.0852 0.2067 + 222LYS HB1 3102 7.557 6.079 8.013 -0.0486 2.4842 -1.9746 + 222LYS HB2 3103 7.612 6.161 8.166 -0.5693 -3.2270 1.1484 + 222LYS CG 3104 7.500 6.289 8.039 -0.2668 -0.2257 -0.3982 + 222LYS HG1 3105 7.484 6.344 8.134 -0.1513 1.8902 -1.5327 + 222LYS HG2 3106 7.412 6.281 7.971 0.2256 0.5691 -1.1455 + 222LYS CD 3107 7.619 6.351 7.962 -0.1038 0.1493 -0.2731 + 222LYS HD1 3108 7.657 6.269 7.898 -0.7283 0.2744 -0.8138 + 222LYS HD2 3109 7.695 6.381 8.037 0.1585 1.9357 -1.2000 + 222LYS CE 3110 7.577 6.476 7.879 -0.0907 0.0854 -0.1495 + 222LYS HE1 3111 7.544 6.559 7.945 -0.1815 -0.1441 0.0963 + 222LYS HE2 3112 7.491 6.445 7.817 -2.0002 0.7149 2.0410 + 222LYS NZ 3113 7.684 6.524 7.792 -0.0817 0.6082 0.5961 + 222LYS HZ1 3114 7.640 6.566 7.708 -1.9678 -0.4006 1.0199 + 222LYS HZ2 3115 7.751 6.449 7.763 -0.6769 0.9378 -1.7783 + 222LYS HZ3 3116 7.731 6.596 7.851 0.5410 -0.5620 1.5682 + 222LYS C 3117 7.446 5.944 8.219 0.7086 0.4268 0.0836 + 222LYS O 3118 7.498 5.929 8.326 0.3677 0.5520 0.1200 + 223GLY N 3119 7.433 5.844 8.132 -0.3568 0.4833 0.2561 + 223GLY HN 3120 7.405 5.878 8.043 0.2951 3.9180 1.2379 + 223GLY CA 3121 7.482 5.709 8.150 0.5335 -0.0016 0.1289 + 223GLY HA1 3122 7.429 5.645 8.081 -0.3052 0.3009 0.4760 + 223GLY HA2 3123 7.473 5.674 8.252 -2.1044 -3.8355 -1.1899 + 223GLY C 3124 7.629 5.690 8.111 -0.1390 0.2290 -0.6252 + 223GLY O 3125 7.709 5.775 8.147 -0.4539 -0.5943 0.2785 + 224TYR N 3126 7.669 5.582 8.042 0.1120 0.0812 0.1407 + 224TYR HN 3127 7.597 5.527 8.000 -0.2208 -0.1241 0.9662 + 224TYR CA 3128 7.804 5.537 8.013 -0.1799 -0.3367 0.1378 + 224TYR HA 3129 7.869 5.571 8.092 2.0954 -1.4855 -1.1260 + 224TYR CB 3130 7.828 5.383 7.993 0.2309 0.2272 -0.0201 + 224TYR HB1 3131 7.801 5.324 8.083 -0.8942 2.7121 1.3793 + 224TYR HB2 3132 7.935 5.367 7.968 0.3191 -2.5502 1.6997 + 224TYR CG 3133 7.737 5.325 7.882 0.6183 0.3499 0.3363 + 224TYR CD1 3134 7.799 5.297 7.759 0.1431 0.0831 -0.2266 + 224TYR HD1 3135 7.903 5.324 7.745 0.4715 -0.9781 0.0678 + 224TYR CE1 3136 7.713 5.245 7.652 -0.8984 -0.3006 -0.4429 + 224TYR HE1 3137 7.763 5.227 7.558 -0.5872 1.6794 -0.7181 + 224TYR CZ 3138 7.584 5.208 7.683 -0.2993 0.1757 -0.3022 + 224TYR OH 3139 7.513 5.136 7.584 -0.3225 0.0113 -0.4107 + 224TYR HH 3140 7.437 5.091 7.621 -0.2488 0.1639 -0.0692 + 224TYR CD2 3141 7.611 5.280 7.912 -0.3199 0.2972 0.8516 + 224TYR HD2 3142 7.565 5.291 8.010 1.2698 -0.9091 1.7905 + 224TYR CE2 3143 7.526 5.222 7.810 -0.4872 0.6927 -0.9338 + 224TYR HE2 3144 7.424 5.192 7.830 0.0110 -0.4846 -0.0341 + 224TYR C 3145 7.865 5.603 7.891 -0.4123 0.0967 -0.8876 + 224TYR O 3146 7.983 5.631 7.893 0.1708 0.4657 0.0090 + 225ALA N 3147 7.784 5.634 7.789 0.1312 1.1210 0.7240 + 225ALA HN 3148 7.688 5.608 7.800 0.3720 0.2447 0.7732 + 225ALA CA 3149 7.830 5.670 7.659 -0.6015 0.0197 -0.4898 + 225ALA HA 3150 7.913 5.605 7.640 0.4529 0.8047 1.2127 + 225ALA CB 3151 7.709 5.657 7.568 -1.1082 -0.1000 0.2159 + 225ALA HB1 3152 7.656 5.564 7.597 -0.1509 -0.5435 0.5795 + 225ALA HB2 3153 7.738 5.655 7.461 -2.0461 0.9169 -0.0671 + 225ALA HB3 3154 7.640 5.743 7.583 -2.4384 -1.4765 2.7322 + 225ALA C 3155 7.894 5.813 7.651 0.2826 0.2749 0.3870 + 225ALA O 3156 7.874 5.890 7.745 -0.3942 0.0741 0.6573 + 226GLY N 3157 7.949 5.859 7.535 -0.0435 -0.0078 -1.0897 + 226GLY HN 3158 7.964 5.806 7.452 -0.3350 1.3144 -2.0140 + 226GLY CA 3159 8.000 5.994 7.512 0.8341 0.8186 -0.0440 + 226GLY HA1 3160 8.067 5.974 7.430 1.9654 -4.1696 1.7418 + 226GLY HA2 3161 8.036 6.032 7.607 0.7460 0.3697 0.1685 + 226GLY C 3162 7.893 6.081 7.456 -0.1573 0.3557 0.4185 + 226GLY O 3163 7.897 6.205 7.475 -0.2505 0.1923 -0.0848 + 227ALA N 3164 7.795 6.019 7.379 0.3924 -0.8460 -0.4134 + 227ALA HN 3165 7.793 5.919 7.381 -0.7780 -0.8203 0.5465 + 227ALA CA 3166 7.683 6.093 7.323 -0.2649 0.3771 -0.4315 + 227ALA HA 3167 7.611 6.021 7.287 -0.5532 0.8685 -0.8378 + 227ALA CB 3168 7.604 6.180 7.416 0.2980 0.1029 -0.0502 + 227ALA HB1 3169 7.522 6.226 7.357 -0.3784 -0.2388 0.6099 + 227ALA HB2 3170 7.666 6.263 7.457 1.4867 -0.0630 -1.4240 + 227ALA HB3 3171 7.560 6.123 7.500 -0.5522 1.2487 0.3101 + 227ALA C 3172 7.721 6.152 7.191 0.7961 -0.6475 -0.1145 + 227ALA O 3173 7.682 6.265 7.159 -0.0705 0.6357 0.8591 + 228GLY N 3174 7.792 6.080 7.103 0.1059 0.5149 -0.9555 + 228GLY HN 3175 7.821 5.988 7.128 2.1045 1.1233 -0.8414 + 228GLY CA 3176 7.856 6.136 6.985 0.6548 -0.0890 -0.1056 + 228GLY HA1 3177 7.928 6.063 6.953 -0.1938 -0.9208 -0.1801 + 228GLY HA2 3178 7.897 6.229 7.020 -1.4557 0.7000 0.4757 + 228GLY C 3179 7.760 6.147 6.868 0.4905 0.5095 0.4404 + 228GLY O 3180 7.664 6.221 6.868 -0.6830 0.7312 -0.6590 + 229LEU N 3181 7.791 6.071 6.761 -0.7811 -0.2026 0.1898 + 229LEU HN 3182 7.868 6.009 6.759 -1.4719 -1.0741 -0.8876 + 229LEU CA 3183 7.709 6.067 6.643 -0.3852 -0.5609 -0.1016 + 229LEU HA 3184 7.755 5.998 6.573 -0.3137 0.4460 -1.0704 + 229LEU CB 3185 7.572 6.007 6.678 0.2006 1.0492 -1.2528 + 229LEU HB1 3186 7.521 6.054 6.765 -0.8419 -0.7049 -0.8525 + 229LEU HB2 3187 7.591 5.902 6.710 -0.0090 1.9533 2.2320 + 229LEU CG 3188 7.464 5.996 6.569 0.2836 0.0747 -0.3053 + 229LEU HG 3189 7.443 6.094 6.522 -0.8740 -1.1805 -2.5939 + 229LEU CD1 3190 7.509 5.909 6.450 0.6819 -0.9347 -0.9442 + 229LEU HD11 3191 7.424 5.879 6.386 0.5469 -0.6750 -0.8847 + 229LEU HD12 3192 7.554 5.812 6.483 -0.3786 -0.9243 0.6571 + 229LEU HD13 3193 7.574 5.967 6.381 0.2692 1.8942 0.8976 + 229LEU CD2 3194 7.339 5.938 6.623 -0.3996 -0.0894 0.7676 + 229LEU HD21 3195 7.307 5.972 6.724 0.3570 -0.0200 0.9859 + 229LEU HD22 3196 7.356 5.829 6.641 -0.6092 -0.0040 1.5385 + 229LEU HD23 3197 7.256 5.954 6.551 0.3823 0.9065 0.0523 + 229LEU C 3198 7.698 6.199 6.562 -0.5587 -0.3676 0.3037 + 229LEU O 3199 7.613 6.284 6.590 0.2646 0.3533 0.5593 + 230ASN N 3200 7.799 6.217 6.470 -0.1535 0.2359 0.6335 + 230ASN HN 3201 7.856 6.135 6.464 0.9468 0.9356 1.2140 + 230ASN CA 3202 7.832 6.332 6.396 0.8489 -0.5330 0.3977 + 230ASN HA 3203 7.858 6.289 6.301 1.4983 -2.4285 1.3699 + 230ASN CB 3204 7.706 6.414 6.353 -0.7412 -0.2698 -0.6048 + 230ASN HB1 3205 7.666 6.460 6.446 1.9418 0.6842 0.1638 + 230ASN HB2 3206 7.639 6.334 6.313 -0.8135 -1.4283 1.6639 + 230ASN CG 3207 7.746 6.530 6.268 0.4771 0.1197 -0.0187 + 230ASN OD1 3208 7.863 6.561 6.248 0.2731 0.6405 0.3568 + 230ASN ND2 3209 7.638 6.586 6.210 0.5093 0.8183 0.8902 + 230ASN HD21 3210 7.545 6.558 6.233 1.7043 -2.6249 2.2108 + 230ASN HD22 3211 7.655 6.656 6.140 -1.6712 1.0359 0.4996 + 230ASN C 3212 7.954 6.404 6.439 0.0228 0.6086 0.1695 + 230ASN O 3213 7.944 6.483 6.534 -0.1171 -0.4341 -0.0786 + 231PRO N 3214 8.080 6.378 6.385 0.3587 0.3831 0.0556 + 231PRO CD 3215 8.110 6.282 6.285 0.3172 -0.1987 0.2583 + 231PRO HD1 3216 8.085 6.316 6.182 -0.2564 -0.3311 0.3487 + 231PRO HD2 3217 8.048 6.192 6.306 -2.8443 1.7633 0.1540 + 231PRO CA 3218 8.207 6.435 6.443 0.3386 -0.0571 -0.0712 + 231PRO HA 3219 8.207 6.414 6.549 3.4465 1.7590 0.4102 + 231PRO CB 3220 8.319 6.370 6.369 -0.2385 0.0225 -0.0994 + 231PRO HB1 3221 8.411 6.353 6.429 0.7848 0.8440 -1.3683 + 231PRO HB2 3222 8.345 6.440 6.287 1.9296 0.1021 0.5821 + 231PRO CG 3223 8.258 6.247 6.306 -0.3826 0.1531 0.1902 + 231PRO HG1 3224 8.306 6.209 6.213 -1.0220 0.0973 -0.1195 + 231PRO HG2 3225 8.265 6.165 6.380 1.4267 1.9699 2.2039 + 231PRO C 3226 8.213 6.586 6.425 -0.8353 0.2800 0.6907 + 231PRO O 3227 8.271 6.656 6.505 0.1529 -0.4387 0.1620 + 232ALA N 3228 8.153 6.639 6.314 -0.4148 0.2344 0.0431 + 232ALA HN 3229 8.105 6.580 6.249 0.3030 -1.1543 0.7285 + 232ALA CA 3230 8.151 6.784 6.301 -0.2779 0.0594 0.5229 + 232ALA HA 3231 8.250 6.824 6.291 -0.2968 -0.4334 -2.6506 + 232ALA CB 3232 8.099 6.800 6.158 0.8075 -0.3740 0.2695 + 232ALA HB1 3233 8.081 6.907 6.131 -0.4106 -0.6205 0.0642 + 232ALA HB2 3234 7.994 6.765 6.158 0.7480 -0.2036 1.0598 + 232ALA HB3 3235 8.157 6.746 6.079 -1.6275 1.0343 -2.7043 + 232ALA C 3236 8.069 6.857 6.411 0.2213 0.9251 -0.3591 + 232ALA O 3237 8.109 6.952 6.480 -0.4308 0.2492 0.2428 + 233ARG N 3238 7.954 6.799 6.452 0.4335 -0.1455 0.3985 + 233ARG HN 3239 7.924 6.712 6.414 -2.4560 1.0796 -0.3728 + 233ARG CA 3240 7.875 6.829 6.563 0.2540 0.4200 -1.0861 + 233ARG HA 3241 7.858 6.935 6.552 1.2463 0.6109 -0.8365 + 233ARG CB 3242 7.730 6.760 6.550 -0.6389 0.4285 0.8612 + 233ARG HB1 3243 7.735 6.657 6.508 0.5402 1.3701 -1.4632 + 233ARG HB2 3244 7.675 6.807 6.466 1.0924 0.1383 -0.4965 + 233ARG CG 3245 7.638 6.746 6.675 -0.2294 0.4402 0.3251 + 233ARG HG1 3246 7.533 6.741 6.639 0.7636 -1.0580 -2.7144 + 233ARG HG2 3247 7.643 6.850 6.713 0.1243 0.4571 0.2329 + 233ARG CD 3248 7.671 6.646 6.787 0.5201 -0.0404 0.4061 + 233ARG HD1 3249 7.777 6.661 6.816 0.5998 0.6617 -0.1969 + 233ARG HD2 3250 7.651 6.544 6.749 0.3500 -0.2128 0.9559 + 233ARG NE 3251 7.579 6.667 6.905 -0.0979 0.5581 -0.0922 + 233ARG HE 3252 7.534 6.585 6.941 1.6047 0.6492 2.5613 + 233ARG CZ 3253 7.556 6.785 6.965 -0.3523 0.7326 -0.3742 + 233ARG NH1 3254 7.622 6.895 6.940 -0.6870 0.3176 -0.0424 + 233ARG HH11 3255 7.596 6.976 6.992 1.7627 1.5038 -0.5163 + 233ARG HH12 3256 7.705 6.886 6.885 -0.9201 -1.1212 -0.2185 + 233ARG NH2 3257 7.468 6.800 7.066 -0.0126 -0.0590 -0.1078 + 233ARG HH21 3258 7.447 6.718 7.120 -0.0994 0.0532 0.0287 + 233ARG HH22 3259 7.474 6.892 7.103 -0.2019 -0.7526 1.7781 + 233ARG C 3260 7.938 6.816 6.699 -0.2575 -0.3310 0.4190 + 233ARG O 3261 7.904 6.890 6.790 -0.4264 -0.3776 0.2668 + 234CYS N 3262 8.023 6.715 6.732 -0.3264 0.4260 0.0105 + 234CYS HN 3263 8.035 6.643 6.664 -0.3518 0.2119 0.2326 + 234CYS CA 3264 8.115 6.708 6.844 0.2442 -0.2967 -0.1377 + 234CYS HA 3265 8.061 6.706 6.937 2.1670 -0.6639 1.0273 + 234CYS CB 3266 8.190 6.570 6.833 0.1404 0.9267 0.6529 + 234CYS HB1 3267 8.258 6.572 6.921 1.8053 -1.0985 -0.5160 + 234CYS HB2 3268 8.251 6.552 6.742 0.7737 1.6957 0.9130 + 234CYS SG 3269 8.068 6.435 6.853 0.2468 0.2123 -0.0948 + 234CYS HG1 3270 8.048 6.422 6.723 -1.4197 -1.1096 0.2624 + 234CYS C 3271 8.221 6.812 6.836 -0.6449 0.1346 -0.7038 + 234CYS O 3272 8.250 6.874 6.938 0.2672 -0.3155 0.2293 + 235LEU N 3273 8.292 6.829 6.723 0.1127 0.7294 -0.0968 + 235LEU HN 3274 8.274 6.777 6.640 0.2882 1.3913 -0.5624 + 235LEU CA 3275 8.400 6.931 6.711 0.4693 0.9030 -0.3876 + 235LEU HA 3276 8.483 6.901 6.774 -0.9479 -1.7450 0.3530 + 235LEU CB 3277 8.444 6.917 6.557 0.2543 -0.4738 0.1205 + 235LEU HB1 3278 8.361 6.952 6.492 2.3510 2.7852 -1.0854 + 235LEU HB2 3279 8.453 6.807 6.539 0.2896 -0.8604 2.2696 + 235LEU CG 3280 8.578 6.987 6.515 -0.2449 -0.0521 -0.1455 + 235LEU HG 3281 8.561 7.097 6.521 -1.9428 -0.3341 1.3752 + 235LEU CD1 3282 8.697 6.945 6.600 0.3229 0.1182 0.1459 + 235LEU HD11 3283 8.796 6.987 6.573 -0.0114 -0.2939 -1.9103 + 235LEU HD12 3284 8.704 6.834 6.604 1.4478 0.2199 1.5171 + 235LEU HD13 3285 8.673 6.972 6.705 0.9431 -0.3901 0.4167 + 235LEU CD2 3286 8.612 6.957 6.367 -0.1085 0.0870 0.7693 + 235LEU HD21 3287 8.706 7.010 6.339 0.0930 0.7867 2.6263 + 235LEU HD22 3288 8.530 6.976 6.295 0.3046 -1.7200 -0.2311 + 235LEU HD23 3289 8.640 6.851 6.352 -1.3877 0.0295 -1.7889 + 235LEU C 3290 8.357 7.079 6.736 -0.7285 0.3015 0.0718 + 235LEU O 3291 8.437 7.149 6.800 0.0420 0.4781 -0.7553 + 236GLY N 3292 8.244 7.123 6.691 -0.1583 -0.2022 -0.1254 + 236GLY HN 3293 8.191 7.052 6.646 -1.4931 0.9559 -0.4516 + 236GLY CA 3294 8.207 7.265 6.699 -0.2386 0.3613 0.3770 + 236GLY HA1 3295 8.112 7.278 6.650 -0.0586 3.5230 0.6748 + 236GLY HA2 3296 8.273 7.326 6.639 -1.7654 0.7924 -0.9329 + 236GLY C 3297 8.194 7.322 6.842 -0.2301 -0.1681 0.1646 + 236GLY O 3298 8.256 7.430 6.857 0.4228 -0.3447 -0.1604 + 237PRO N 3299 8.140 7.257 6.937 -0.8586 0.4856 -0.2881 + 237PRO CD 3300 8.037 7.150 6.913 0.0323 -0.5122 -0.0083 + 237PRO HD1 3301 8.095 7.055 6.911 -0.9912 -1.1463 -1.3669 + 237PRO HD2 3302 7.985 7.169 6.816 -0.1004 0.6544 0.2806 + 237PRO CA 3303 8.148 7.294 7.081 -0.4538 0.1755 -0.2849 + 237PRO HA 3304 8.120 7.397 7.099 0.4838 0.1543 1.3985 + 237PRO CB 3305 8.042 7.204 7.141 -0.2509 0.0846 0.1726 + 237PRO HB1 3306 7.978 7.246 7.221 -1.8511 -1.3190 -0.3100 + 237PRO HB2 3307 8.093 7.110 7.171 2.5646 1.6150 0.4321 + 237PRO CG 3308 7.945 7.157 7.032 -0.0803 0.0842 -0.2389 + 237PRO HG1 3309 7.895 7.062 7.060 1.3473 -0.6163 0.0333 + 237PRO HG2 3310 7.867 7.234 7.016 0.4526 0.5652 -0.5414 + 237PRO C 3311 8.290 7.273 7.137 0.1623 -0.0169 0.4974 + 237PRO O 3312 8.323 7.349 7.222 0.0011 -0.7158 0.2550 + 238ALA N 3313 8.364 7.171 7.090 0.0909 0.2144 -0.6303 + 238ALA HN 3314 8.333 7.105 7.022 0.8356 -0.0778 -0.6885 + 238ALA CA 3315 8.499 7.155 7.138 -0.1054 -0.8262 -0.6086 + 238ALA HA 3316 8.503 7.153 7.246 0.8872 -3.1819 -0.6215 + 238ALA CB 3317 8.560 7.029 7.085 -0.1541 -0.0170 -0.3926 + 238ALA HB1 3318 8.496 6.942 7.110 -0.1471 -0.3103 -1.3486 + 238ALA HB2 3319 8.664 7.022 7.123 0.8406 2.1949 -2.4651 + 238ALA HB3 3320 8.570 7.031 6.974 -0.7074 -1.2321 -0.4826 + 238ALA C 3321 8.583 7.271 7.101 0.2153 -0.5146 -0.2360 + 238ALA O 3322 8.658 7.331 7.181 0.4272 0.4295 0.2169 + 239ILE N 3323 8.573 7.319 6.977 0.1765 -0.3658 -0.2032 + 239ILE HN 3324 8.497 7.282 6.924 0.2048 -0.1567 -0.3938 + 239ILE CA 3325 8.636 7.442 6.939 0.2767 0.4318 0.7564 + 239ILE HA 3326 8.742 7.430 6.958 0.3501 -0.5456 -0.2137 + 239ILE CB 3327 8.623 7.462 6.788 -0.0327 -0.1600 0.0274 + 239ILE HB 3328 8.520 7.446 6.749 -0.3559 0.1611 0.7340 + 239ILE CG2 3329 8.663 7.606 6.751 0.0544 -0.8157 -0.1770 + 239ILE HG21 3330 8.659 7.627 6.642 -3.1162 2.7924 0.4137 + 239ILE HG22 3331 8.754 7.647 6.800 -1.0073 1.1624 0.2548 + 239ILE HG23 3332 8.579 7.673 6.780 -2.0396 -2.9383 -1.0661 + 239ILE CG1 3333 8.710 7.366 6.710 0.3257 -0.4543 -0.0799 + 239ILE HG11 3334 8.695 7.265 6.755 0.3816 -0.5459 -0.2620 + 239ILE HG12 3335 8.816 7.402 6.708 0.0483 0.3594 -1.4001 + 239ILE CD 3336 8.663 7.371 6.562 -0.2240 0.6441 -1.0438 + 239ILE HD1 3337 8.684 7.470 6.516 2.4185 0.1704 -1.0397 + 239ILE HD2 3338 8.553 7.357 6.551 -0.5748 3.9551 -3.0212 + 239ILE HD3 3339 8.722 7.299 6.501 0.2280 0.8488 -0.8563 + 239ILE C 3340 8.585 7.568 7.018 0.0928 -0.4646 -0.1745 + 239ILE O 3341 8.672 7.641 7.063 -0.0827 0.4770 -0.0080 + 240VAL N 3342 8.452 7.586 7.046 -0.0545 0.9260 0.4989 + 240VAL HN 3343 8.396 7.514 7.006 0.0537 1.0396 0.1351 + 240VAL CA 3344 8.388 7.696 7.113 0.3860 0.0066 0.4804 + 240VAL HA 3345 8.431 7.790 7.081 -1.2349 0.7340 0.3432 + 240VAL CB 3346 8.239 7.712 7.076 -0.1316 -0.1198 -0.2671 + 240VAL HB 3347 8.193 7.613 7.098 2.4342 -1.5134 -0.7403 + 240VAL CG1 3348 8.169 7.809 7.167 -0.7360 0.5740 0.0566 + 240VAL HG11 3349 8.065 7.818 7.128 -0.2539 -0.8368 -1.6521 + 240VAL HG12 3350 8.218 7.908 7.161 1.5176 -0.5256 -0.7881 + 240VAL HG13 3351 8.160 7.780 7.274 -0.6546 -0.4200 -0.1937 + 240VAL CG2 3352 8.233 7.748 6.931 0.4702 0.4381 -0.3648 + 240VAL HG21 3353 8.284 7.676 6.863 0.6718 1.5220 -1.3999 + 240VAL HG22 3354 8.277 7.850 6.922 -0.8566 1.4323 3.0073 + 240VAL HG23 3355 8.129 7.757 6.893 0.2969 1.5172 0.3109 + 240VAL C 3356 8.421 7.700 7.255 -0.7009 0.0757 -0.5087 + 240VAL O 3357 8.475 7.796 7.311 0.0174 0.2740 -0.2016 + 241ARG N 3358 8.403 7.586 7.322 0.9032 -0.2553 -0.3790 + 241ARG HN 3359 8.374 7.504 7.274 0.5174 0.0974 -0.7561 + 241ARG CA 3360 8.436 7.577 7.469 -0.3175 0.5278 0.4467 + 241ARG HA 3361 8.403 7.662 7.527 -1.8758 -0.3811 0.9566 + 241ARG CB 3362 8.364 7.459 7.543 0.8391 -0.2946 0.0531 + 241ARG HB1 3363 8.384 7.468 7.652 2.4241 0.0481 -0.2377 + 241ARG HB2 3364 8.408 7.360 7.518 0.5794 -0.3146 -0.3256 + 241ARG CG 3365 8.206 7.455 7.515 0.2292 0.7629 0.1174 + 241ARG HG1 3366 8.169 7.368 7.574 2.9636 -0.9319 -0.4635 + 241ARG HG2 3367 8.190 7.431 7.407 0.4886 -2.0085 0.6219 + 241ARG CD 3368 8.130 7.582 7.551 -0.4177 0.0654 -1.2543 + 241ARG HD1 3369 8.165 7.666 7.486 -0.1882 -0.1134 -1.3619 + 241ARG HD2 3370 8.142 7.615 7.656 1.1450 -1.5012 -0.9072 + 241ARG NE 3371 7.985 7.557 7.527 -0.5069 -0.3852 0.1348 + 241ARG HE 3372 7.941 7.560 7.437 -0.8432 0.6718 0.3200 + 241ARG CZ 3373 7.907 7.510 7.621 0.3628 0.0200 0.0828 + 241ARG NH1 3374 7.788 7.475 7.578 0.2568 -0.0990 -0.3727 + 241ARG HH11 3375 7.780 7.448 7.482 -0.2975 -0.6202 -0.1862 + 241ARG HH12 3376 7.718 7.441 7.642 1.1630 0.9808 1.2518 + 241ARG NH2 3377 7.936 7.498 7.750 0.5986 0.1291 -0.1514 + 241ARG HH21 3378 8.014 7.541 7.797 0.4385 0.0822 0.1572 + 241ARG HH22 3379 7.856 7.475 7.805 1.6959 -3.2082 0.2431 + 241ARG C 3380 8.582 7.562 7.492 -1.0469 0.7951 -0.9268 + 241ARG O 3381 8.629 7.602 7.602 -0.7277 0.1358 0.3079 + 242GLY N 3382 8.661 7.504 7.396 -0.0844 0.1867 -0.4245 + 242GLY HN 3383 8.630 7.465 7.310 0.9076 -3.0120 0.4848 + 242GLY CA 3384 8.804 7.477 7.421 0.0961 0.0434 0.0380 + 242GLY HA1 3385 8.846 7.575 7.438 1.2028 -0.4763 0.3830 + 242GLY HA2 3386 8.847 7.430 7.334 -1.7089 1.2346 -1.5818 + 242GLY C 3387 8.831 7.394 7.547 0.6749 0.1175 0.1300 + 242GLY O 3388 8.759 7.304 7.587 0.6343 -0.1906 0.0178 + 243GLY N 3389 8.941 7.419 7.610 -0.2757 -0.3448 -0.1382 + 243GLY HN 3390 8.992 7.490 7.561 -0.9811 -1.4645 -2.6463 + 243GLY CA 3391 8.982 7.356 7.732 0.2362 -0.1187 0.2093 + 243GLY HA1 3392 8.912 7.393 7.806 -1.5860 -0.6079 -1.2009 + 243GLY HA2 3393 9.082 7.392 7.746 -0.5975 2.8387 -0.5822 + 243GLY C 3394 8.985 7.201 7.724 0.6734 -0.1135 0.0274 + 243GLY O 3395 9.049 7.137 7.642 -0.5311 0.0862 -0.1176 + 244HSD N 3396 8.907 7.149 7.821 -0.1028 -0.5209 0.0674 + 244HSD HN 3397 8.842 7.198 7.878 1.1879 0.1303 1.0236 + 244HSD CA 3398 8.922 7.008 7.851 0.3084 0.2733 0.1561 + 244HSD HA 3399 9.020 6.971 7.827 1.3972 1.3090 2.6741 + 244HSD CB 3400 8.906 6.978 8.007 -0.1373 0.4936 -0.4170 + 244HSD HB1 3401 8.919 6.869 8.019 3.2860 0.9570 1.4076 + 244HSD HB2 3402 8.802 6.999 8.037 0.4144 0.1829 1.8778 + 244HSD ND1 3403 8.962 7.180 8.146 -0.6687 0.4784 -0.4055 + 244HSD HD1 3404 8.876 7.228 8.130 -0.6794 0.0606 -1.7179 + 244HSD CG 3405 8.998 7.054 8.096 -0.8555 -0.2104 -0.4236 + 244HSD CE1 3406 9.067 7.222 8.222 0.4905 -0.7088 0.5047 + 244HSD HE1 3407 9.047 7.298 8.297 1.0626 -1.1255 1.0910 + 244HSD NE2 3408 9.157 7.126 8.231 -0.5000 0.6503 -0.4390 + 244HSD CD2 3409 9.117 7.025 8.146 0.1886 1.1116 0.1520 + 244HSD HD2 3410 9.178 6.937 8.129 -0.0863 1.5372 -4.0268 + 244HSD C 3411 8.818 6.928 7.776 0.1512 -0.4191 0.5092 + 244HSD O 3412 8.811 6.807 7.791 -0.1342 -0.0649 0.0138 + 245LEU N 3413 8.735 6.999 7.694 0.2134 0.0469 -1.0385 + 245LEU HN 3414 8.741 7.098 7.689 0.8960 0.0216 -0.8468 + 245LEU CA 3415 8.621 6.936 7.628 -0.6379 -0.1765 -0.2822 + 245LEU HA 3416 8.581 6.870 7.704 2.5654 -2.5344 -0.4780 + 245LEU CB 3417 8.526 7.039 7.575 0.0078 -0.6970 0.3576 + 245LEU HB1 3418 8.583 7.110 7.512 -0.9405 -0.9717 -0.8580 + 245LEU HB2 3419 8.488 7.094 7.664 1.7372 0.4329 0.4347 + 245LEU CG 3420 8.403 6.982 7.508 0.1678 -0.0677 -0.7589 + 245LEU HG 3421 8.422 6.931 7.411 -2.4210 -2.7213 -0.0107 + 245LEU CD1 3422 8.329 6.896 7.609 0.2861 -0.5602 -0.5075 + 245LEU HD11 3423 8.300 6.962 7.693 3.2369 -0.1660 0.3131 + 245LEU HD12 3424 8.384 6.814 7.660 -0.0209 -0.1818 0.4405 + 245LEU HD13 3425 8.240 6.847 7.563 -0.9926 1.4914 -0.3179 + 245LEU CD2 3426 8.307 7.104 7.478 0.0205 0.1860 0.0175 + 245LEU HD21 3427 8.302 7.161 7.573 2.2499 -0.8057 0.7992 + 245LEU HD22 3428 8.205 7.068 7.452 -1.1551 -0.0984 4.3238 + 245LEU HD23 3429 8.345 7.175 7.402 -0.8245 1.4253 0.7201 + 245LEU C 3430 8.679 6.851 7.516 -0.2680 0.5358 0.1067 + 245LEU O 3431 8.617 6.753 7.471 -0.2134 0.4040 0.2051 + 246TRP N 3432 8.809 6.873 7.485 -0.1161 -0.8730 0.7744 + 246TRP HN 3433 8.854 6.944 7.540 -0.1027 -0.0753 -0.2301 + 246TRP CA 3434 8.897 6.798 7.397 -0.6598 -0.3220 0.5213 + 246TRP HA 3435 8.838 6.778 7.308 1.2170 0.2756 -0.9320 + 246TRP CB 3436 9.030 6.866 7.358 -0.5449 0.0154 -0.5334 + 246TRP HB1 3437 9.111 6.805 7.311 -1.3066 -1.0151 -0.5345 + 246TRP HB2 3438 9.072 6.904 7.453 -0.9908 2.1449 -1.1366 + 246TRP CG 3439 9.018 6.984 7.270 0.2963 -0.5819 -0.8290 + 246TRP CD1 3440 8.997 7.112 7.315 0.6780 -0.4559 -0.1176 + 246TRP HD1 3441 8.994 7.127 7.422 -0.0031 0.1719 -0.2197 + 246TRP NE1 3442 8.968 7.199 7.204 -0.0286 -0.0384 -0.2254 + 246TRP HE1 3443 8.954 7.295 7.208 -2.5053 -0.3920 2.0131 + 246TRP CE2 3444 8.963 7.118 7.092 0.3376 0.0861 0.3432 + 246TRP CD2 3445 8.983 6.980 7.133 0.4361 -0.1048 0.3920 + 246TRP CE3 3446 8.968 6.881 7.036 0.4125 0.6969 -0.7458 + 246TRP HE3 3447 8.977 6.778 7.069 -2.3637 1.1205 1.6688 + 246TRP CZ3 3448 8.941 6.918 6.908 0.5221 -0.3450 0.4111 + 246TRP HZ3 3449 8.949 6.842 6.832 2.5220 0.2844 -0.0706 + 246TRP CZ2 3450 8.938 7.151 6.961 0.3645 -0.9020 0.4769 + 246TRP HZ2 3451 8.928 7.254 6.932 0.7246 -0.4604 1.8556 + 246TRP CH2 3452 8.924 7.049 6.868 -0.5907 0.7600 0.0810 + 246TRP HH2 3453 8.891 7.068 6.767 1.0128 -0.4656 -0.7339 + 246TRP C 3454 8.927 6.657 7.446 -0.0292 0.1804 -0.3430 + 246TRP O 3455 8.948 6.555 7.378 0.0994 1.2548 -0.3270 + 247ASN N 3456 8.949 6.645 7.580 -0.4552 0.0447 0.2207 + 247ASN HN 3457 8.942 6.714 7.652 0.0904 -0.5718 0.8898 + 247ASN CA 3458 9.013 6.522 7.620 0.3237 -0.0573 -0.3453 + 247ASN HA 3459 9.091 6.502 7.548 1.1306 1.4951 0.0489 + 247ASN CB 3460 9.076 6.536 7.762 -1.2104 0.4619 0.6057 + 247ASN HB1 3461 9.133 6.444 7.786 -4.9708 -1.7289 1.8807 + 247ASN HB2 3462 9.007 6.562 7.845 -0.0948 -1.0056 2.0696 + 247ASN CG 3463 9.186 6.641 7.752 -0.6756 0.6356 -0.6178 + 247ASN OD1 3464 9.171 6.748 7.818 -0.1290 -0.3672 0.4844 + 247ASN ND2 3465 9.302 6.614 7.680 0.4140 0.4105 -0.3313 + 247ASN HD21 3466 9.389 6.664 7.683 0.5803 0.3326 -2.1714 + 247ASN HD22 3467 9.310 6.525 7.636 0.2677 0.8820 -1.3490 + 247ASN C 3468 8.925 6.394 7.614 0.1283 0.0699 0.4604 + 247ASN O 3469 8.822 6.389 7.684 0.3611 0.1759 -0.2684 + 248GLY N 3470 8.952 6.293 7.532 0.2586 0.9164 0.4316 + 248GLY HN 3471 9.040 6.288 7.484 1.2349 0.9740 2.1159 + 248GLY CA 3472 8.851 6.186 7.511 -0.6484 -0.0863 -0.3690 + 248GLY HA1 3473 8.787 6.171 7.597 1.5762 -2.6115 1.0102 + 248GLY HA2 3474 8.897 6.088 7.503 -0.3721 0.1249 -1.6070 + 248GLY C 3475 8.767 6.204 7.386 -0.6921 -0.1099 -1.3610 + 248GLY O 3476 8.662 6.143 7.375 -0.4188 -0.7250 0.3907 + 249HSD N 3477 8.816 6.282 7.290 -0.2273 0.0684 -0.0164 + 249HSD HN 3478 8.901 6.333 7.302 -0.3185 0.4414 -0.9615 + 249HSD CA 3479 8.738 6.310 7.173 0.3982 -0.0776 0.1656 + 249HSD HA 3480 8.632 6.295 7.183 -0.0435 0.9251 -2.3232 + 249HSD CB 3481 8.765 6.456 7.142 0.5437 -0.7436 -0.0456 + 249HSD HB1 3482 8.869 6.477 7.111 -0.3387 3.1239 -1.0321 + 249HSD HB2 3483 8.752 6.515 7.236 -0.3613 -1.2531 0.1570 + 249HSD ND1 3484 8.551 6.584 7.065 0.8152 0.4914 1.1094 + 249HSD HD1 3485 8.514 6.584 7.158 1.5689 0.9973 1.4245 + 249HSD CG 3486 8.675 6.532 7.040 0.1818 0.8139 0.4608 + 249HSD CE1 3487 8.505 6.639 6.948 0.6272 0.6486 -0.2597 + 249HSD HE1 3488 8.410 6.692 6.945 -0.5173 -1.2210 0.8639 + 249HSD NE2 3489 8.595 6.624 6.850 0.1718 0.6441 -0.1625 + 249HSD CD2 3490 8.702 6.564 6.909 -0.6056 -0.2868 0.0517 + 249HSD HD2 3491 8.796 6.558 6.855 0.1995 2.3435 0.9920 + 249HSD C 3492 8.776 6.220 7.050 0.1595 -0.2866 -0.0469 + 249HSD O 3493 8.710 6.222 6.948 -0.0233 -0.2268 0.5191 + 250TRP N 3494 8.882 6.132 7.076 0.2630 -0.1079 0.0842 + 250TRP HN 3495 8.944 6.142 7.153 0.4980 0.2201 -0.1428 + 250TRP CA 3496 8.936 6.035 6.987 0.4677 -0.0019 0.3643 + 250TRP HA 3497 8.955 6.089 6.895 0.7758 2.2352 1.6787 + 250TRP CB 3498 9.071 5.969 7.033 -0.3924 -0.4215 -0.0927 + 250TRP HB1 3499 9.144 6.050 7.051 -1.0522 0.0814 0.3469 + 250TRP HB2 3500 9.126 5.905 6.961 1.4778 0.2431 0.7000 + 250TRP CG 3501 9.062 5.894 7.156 -0.7285 -0.2182 0.6129 + 250TRP CD1 3502 9.079 5.934 7.284 0.3488 0.1324 1.0008 + 250TRP HD1 3503 9.114 6.033 7.310 2.1750 0.1625 -1.2763 + 250TRP NE1 3504 9.025 5.832 7.364 -0.3023 -0.0990 -0.5386 + 250TRP HE1 3505 9.017 5.832 7.461 -0.8169 0.3491 -0.5743 + 250TRP CE2 3506 9.011 5.720 7.294 -0.1482 0.0935 0.0323 + 250TRP CD2 3507 9.037 5.751 7.161 0.4848 -0.4666 0.6063 + 250TRP CE3 3508 9.045 5.654 7.062 0.5420 -0.1327 -0.3097 + 250TRP HE3 3509 9.085 5.664 6.962 0.4297 -0.5734 -0.4018 + 250TRP CZ3 3510 9.018 5.519 7.096 -0.0262 0.4173 -0.2026 + 250TRP HZ3 3511 9.031 5.441 7.022 0.6382 0.5553 -0.2416 + 250TRP CZ2 3512 8.981 5.586 7.331 -0.2965 0.0707 -0.1122 + 250TRP HZ2 3513 8.962 5.558 7.433 0.7962 -1.5449 -0.3081 + 250TRP CH2 3514 8.988 5.488 7.229 -0.3786 0.4633 -0.6630 + 250TRP HH2 3515 8.980 5.385 7.260 2.8469 0.3779 0.3309 + 250TRP C 3516 8.830 5.935 6.937 -0.7550 0.1649 -0.5374 + 250TRP O 3517 8.824 5.905 6.819 -0.1661 0.1093 0.0274 + 251VAL N 3518 8.743 5.898 7.029 -0.2722 0.6032 -0.4842 + 251VAL HN 3519 8.756 5.935 7.121 1.0194 1.5309 -1.0085 + 251VAL CA 3520 8.635 5.804 7.011 0.4055 0.7994 -0.9831 + 251VAL HA 3521 8.680 5.707 6.991 -0.2094 0.5993 -1.4523 + 251VAL CB 3522 8.558 5.797 7.148 -0.1701 -0.5628 -0.0643 + 251VAL HB 3523 8.537 5.904 7.168 1.9946 0.2910 -1.8663 + 251VAL CG1 3524 8.415 5.733 7.148 0.0327 0.2061 0.1477 + 251VAL HG11 3525 8.432 5.623 7.149 0.0732 0.2043 -0.4207 + 251VAL HG12 3526 8.347 5.762 7.065 -1.0063 0.1141 0.9514 + 251VAL HG13 3527 8.366 5.765 7.242 0.7679 -0.1697 0.6711 + 251VAL CG2 3528 8.643 5.735 7.265 0.2490 0.0295 1.1821 + 251VAL HG21 3529 8.573 5.707 7.347 0.2277 0.2254 1.2296 + 251VAL HG22 3530 8.714 5.803 7.317 -1.0228 0.8879 1.8530 + 251VAL HG23 3531 8.690 5.647 7.216 -0.6638 1.2857 -2.2479 + 251VAL C 3532 8.544 5.837 6.896 0.8491 0.8767 0.3539 + 251VAL O 3533 8.504 5.742 6.827 0.4267 -0.3967 -0.5225 + 252PHE N 3534 8.513 5.963 6.873 0.4610 -0.7276 0.5087 + 252PHE HN 3535 8.557 6.035 6.927 0.2188 0.9852 -1.4494 + 252PHE CA 3536 8.408 6.002 6.786 0.1341 -0.1824 0.3229 + 252PHE HA 3537 8.327 5.931 6.792 -1.8399 1.9221 -0.0530 + 252PHE CB 3538 8.358 6.143 6.811 -0.4648 -0.2692 0.1877 + 252PHE HB1 3539 8.274 6.163 6.741 0.4771 -0.0674 -0.9143 + 252PHE HB2 3540 8.435 6.220 6.789 -2.2144 1.4009 -0.3552 + 252PHE CG 3541 8.310 6.164 6.948 -0.2759 -0.4703 -0.1797 + 252PHE CD1 3542 8.197 6.097 7.002 0.6736 0.2530 0.3081 + 252PHE HD1 3543 8.146 6.028 6.936 0.8334 -0.9292 1.3866 + 252PHE CE1 3544 8.153 6.129 7.135 -0.1207 0.1182 -0.2586 + 252PHE HE1 3545 8.072 6.078 7.186 0.3963 -0.8846 -0.4151 + 252PHE CZ 3546 8.220 6.234 7.203 -0.2921 0.2514 -0.4695 + 252PHE HZ 3547 8.186 6.256 7.303 2.4889 1.6327 0.2749 + 252PHE CD2 3548 8.378 6.263 7.022 -0.1726 0.0440 -0.2714 + 252PHE HD2 3549 8.463 6.316 6.981 -1.1703 1.8913 -0.0773 + 252PHE CE2 3550 8.338 6.291 7.150 -0.4527 -0.4551 0.1248 + 252PHE HE2 3551 8.387 6.375 7.195 -1.0974 -0.3234 0.5988 + 252PHE C 3552 8.472 6.012 6.647 -0.8078 0.2208 -0.4628 + 252PHE O 3553 8.400 6.016 6.546 -0.2671 0.4927 -0.6549 + 253TRP N 3554 8.607 6.007 6.637 -0.0736 -0.2483 0.0168 + 253TRP HN 3555 8.663 6.005 6.719 0.7714 -1.7832 -0.5394 + 253TRP CA 3556 8.670 6.000 6.505 0.1641 0.3768 0.3728 + 253TRP HA 3557 8.598 6.025 6.429 -0.5309 0.2760 0.9861 + 253TRP CB 3558 8.787 6.102 6.503 -0.5043 0.2165 -0.0723 + 253TRP HB1 3559 8.842 6.088 6.407 -0.8251 -1.2818 -0.0653 + 253TRP HB2 3560 8.853 6.071 6.587 1.9398 -1.2990 -2.3728 + 253TRP CG 3561 8.740 6.247 6.510 -0.0337 -0.5789 0.3386 + 253TRP CD1 3562 8.711 6.320 6.621 0.7710 -0.5902 0.4892 + 253TRP HD1 3563 8.718 6.283 6.722 -3.0561 1.5514 1.7317 + 253TRP NE1 3564 8.653 6.444 6.587 0.4171 0.3282 0.0522 + 253TRP HE1 3565 8.622 6.513 6.647 0.6729 -1.5273 2.4549 + 253TRP CE2 3566 8.653 6.455 6.446 0.4129 -0.2149 -0.3486 + 253TRP CD2 3567 8.710 6.330 6.397 -0.9945 -0.1678 -0.1524 + 253TRP CE3 3568 8.722 6.316 6.262 0.2346 -0.0381 1.4323 + 253TRP HE3 3569 8.762 6.223 6.224 0.5896 0.6857 -0.0203 + 253TRP CZ3 3570 8.678 6.417 6.170 -0.1063 -0.3173 -0.4867 + 253TRP HZ3 3571 8.680 6.413 6.062 -4.2553 2.9866 -0.9508 + 253TRP CZ2 3572 8.616 6.557 6.362 0.1298 -0.0682 0.7646 + 253TRP HZ2 3573 8.575 6.650 6.398 0.0688 1.1042 -2.1455 + 253TRP CH2 3574 8.635 6.539 6.223 0.2451 0.0300 -0.7453 + 253TRP HH2 3575 8.629 6.634 6.171 -0.3097 0.9241 0.8969 + 253TRP C 3576 8.713 5.859 6.466 -0.0508 0.7578 -0.2260 + 253TRP O 3577 8.693 5.816 6.348 -0.0443 -0.9664 -0.0534 + 254VAL N 3578 8.782 5.795 6.563 -0.0732 0.3900 -0.3593 + 254VAL HN 3579 8.805 5.842 6.648 -1.7561 -2.6510 1.9855 + 254VAL CA 3580 8.822 5.649 6.557 -0.1058 -0.6193 0.2625 + 254VAL HA 3581 8.873 5.634 6.463 -1.4393 -3.5568 -0.1167 + 254VAL CB 3582 8.920 5.611 6.670 -0.1936 0.0969 0.2876 + 254VAL HB 3583 8.870 5.639 6.765 1.0512 -0.4956 1.1373 + 254VAL CG1 3584 8.944 5.460 6.676 0.8671 0.9022 0.0445 + 254VAL HG11 3585 8.846 5.414 6.699 0.6840 1.5811 0.6852 + 254VAL HG12 3586 9.018 5.429 6.753 1.6651 -2.1405 -1.7884 + 254VAL HG13 3587 8.972 5.419 6.577 -2.3465 -1.1017 -0.1581 + 254VAL CG2 3588 9.049 5.692 6.652 -0.8902 0.4096 -0.4679 + 254VAL HG21 3589 9.109 5.657 6.565 0.5362 2.6651 -0.4933 + 254VAL HG22 3590 9.118 5.686 6.739 0.4303 0.9210 -1.4336 + 254VAL HG23 3591 9.039 5.800 6.626 -0.6552 0.7642 0.8131 + 254VAL C 3592 8.710 5.553 6.548 0.3162 0.2940 -0.1215 + 254VAL O 3593 8.719 5.462 6.469 0.1287 0.5071 0.0870 + 255GLY N 3594 8.595 5.569 6.621 0.1388 -0.2394 0.4984 + 255GLY HN 3595 8.597 5.640 6.691 0.4405 1.0605 -0.7830 + 255GLY CA 3596 8.491 5.476 6.608 -0.2551 0.2343 0.2845 + 255GLY HA1 3597 8.419 5.514 6.680 -0.9915 -0.2746 -0.1688 + 255GLY HA2 3598 8.528 5.375 6.621 -1.3239 -0.1783 0.2453 + 255GLY C 3599 8.405 5.475 6.476 -1.1242 -0.0018 -0.4780 + 255GLY O 3600 8.377 5.370 6.422 -0.1611 -0.2007 -0.1551 + 256PRO N 3601 8.371 5.588 6.424 -0.3338 0.1221 0.0467 + 256PRO CD 3602 8.348 5.717 6.487 0.1349 0.3120 0.0780 + 256PRO HD1 3603 8.443 5.772 6.467 1.0500 -1.7375 -1.6063 + 256PRO HD2 3604 8.314 5.707 6.593 -0.0007 -2.0200 -0.1276 + 256PRO CA 3605 8.329 5.595 6.283 0.2979 -0.1201 -0.2397 + 256PRO HA 3606 8.243 5.532 6.269 -0.9741 1.3298 0.7845 + 256PRO CB 3607 8.282 5.743 6.259 0.3865 0.5080 -0.7895 + 256PRO HB1 3608 8.206 5.749 6.179 0.2616 0.3744 -0.6813 + 256PRO HB2 3609 8.370 5.802 6.225 0.1009 0.3438 -1.8341 + 256PRO CG 3610 8.240 5.786 6.403 0.8018 -0.2255 0.7390 + 256PRO HG1 3611 8.232 5.896 6.413 0.3343 -0.0380 -1.2796 + 256PRO HG2 3612 8.138 5.749 6.425 0.3760 0.0774 -0.6625 + 256PRO C 3613 8.428 5.551 6.179 0.1051 0.1791 0.6490 + 256PRO O 3614 8.389 5.498 6.078 0.3150 0.3451 0.0740 + 257ALA N 3615 8.556 5.570 6.201 -0.1253 0.2472 -0.3917 + 257ALA HN 3616 8.592 5.622 6.279 1.2203 -0.2564 -0.6474 + 257ALA CA 3617 8.651 5.519 6.108 -0.3667 -0.6133 -0.1601 + 257ALA HA 3618 8.626 5.558 6.010 -0.6227 0.5054 0.3331 + 257ALA CB 3619 8.794 5.570 6.131 0.8975 1.0058 0.2232 + 257ALA HB1 3620 8.795 5.676 6.164 2.2655 0.7564 1.0886 + 257ALA HB2 3621 8.847 5.554 6.035 -0.5200 0.2034 -0.4477 + 257ALA HB3 3622 8.839 5.517 6.218 2.8247 -0.8158 -1.7529 + 257ALA C 3623 8.652 5.368 6.089 0.4168 -0.1297 0.2557 + 257ALA O 3624 8.656 5.316 5.980 -0.8183 -0.8185 -0.0056 + 258ILE N 3625 8.632 5.292 6.201 -0.5359 0.5028 0.0258 + 258ILE HN 3626 8.636 5.340 6.288 -3.1799 -0.7082 0.9048 + 258ILE CA 3627 8.618 5.145 6.211 -0.1141 1.0155 0.2007 + 258ILE HA 3628 8.700 5.099 6.158 0.3167 2.2587 -0.2613 + 258ILE CB 3629 8.634 5.101 6.354 0.7147 -0.5989 -0.9702 + 258ILE HB 3630 8.583 5.174 6.420 1.4804 1.2861 -2.3615 + 258ILE CG2 3631 8.579 4.961 6.376 -0.1203 0.2403 -0.7233 + 258ILE HG21 3632 8.620 4.892 6.299 2.0532 -0.5660 1.0337 + 258ILE HG22 3633 8.470 4.965 6.354 -0.2242 -0.4202 -0.3765 + 258ILE HG23 3634 8.595 4.928 6.481 -0.5477 3.3925 0.4377 + 258ILE CG1 3635 8.778 5.115 6.405 -0.1935 0.0367 -0.0737 + 258ILE HG11 3636 8.775 5.089 6.513 -0.9869 -0.0555 -0.1162 + 258ILE HG12 3637 8.815 5.220 6.400 1.0732 -0.3151 1.1914 + 258ILE CD 3638 8.888 5.024 6.346 -0.5898 -0.1396 -0.0333 + 258ILE HD1 3639 8.991 5.051 6.377 -0.0027 -0.4001 -1.6600 + 258ILE HD2 3640 8.897 5.024 6.235 0.1727 0.6312 0.0141 + 258ILE HD3 3641 8.876 4.917 6.372 1.8772 -0.4989 -0.1822 + 258ILE C 3642 8.487 5.094 6.144 0.1344 0.5634 -0.6169 + 258ILE O 3643 8.487 5.008 6.060 -0.3521 -0.3833 -0.2624 + 259ALA N 3644 8.376 5.166 6.177 -0.2818 0.4738 0.8140 + 259ALA HN 3645 8.375 5.234 6.249 0.5490 1.2019 0.1688 + 259ALA CA 3646 8.253 5.155 6.103 -0.1287 -1.5549 0.2742 + 259ALA HA 3647 8.211 5.056 6.116 0.0451 -1.4303 2.1238 + 259ALA CB 3648 8.144 5.250 6.160 1.0023 0.4239 0.2852 + 259ALA HB1 3649 8.042 5.240 6.119 0.8465 1.1722 0.4857 + 259ALA HB2 3650 8.163 5.359 6.147 -2.6294 0.9799 -1.3508 + 259ALA HB3 3651 8.130 5.230 6.269 -1.4236 0.4932 0.0355 + 259ALA C 3652 8.263 5.165 5.946 0.0330 -0.0558 0.1940 + 259ALA O 3653 8.201 5.086 5.877 -0.3690 -0.1098 -0.3329 + 260CYS N 3654 8.334 5.265 5.885 0.2074 0.2939 0.0438 + 260CYS HN 3655 8.375 5.328 5.950 -3.0348 0.6598 1.9694 + 260CYS CA 3656 8.361 5.284 5.745 -0.3045 -0.2994 0.2386 + 260CYS HA 3657 8.264 5.281 5.698 -0.6002 1.0818 0.7241 + 260CYS CB 3658 8.440 5.414 5.713 -0.0289 -0.6492 0.3849 + 260CYS HB1 3659 8.457 5.418 5.604 1.0360 0.8753 0.5825 + 260CYS HB2 3660 8.544 5.419 5.753 -0.8614 -0.1216 2.6176 + 260CYS SG 3661 8.353 5.569 5.763 -0.0667 -0.0103 -0.0003 + 260CYS HG1 3662 8.354 5.542 5.893 -2.0260 1.3403 0.3458 + 260CYS C 3663 8.439 5.172 5.686 0.3117 -0.0849 -0.5613 + 260CYS O 3664 8.409 5.116 5.580 0.4558 -0.1747 -0.0369 + 261VAL N 3665 8.539 5.131 5.757 0.1741 0.0914 -0.3117 + 261VAL HN 3666 8.555 5.173 5.846 -1.7318 1.2667 -0.4754 + 261VAL CA 3667 8.610 5.012 5.724 -0.5297 -0.0970 -0.3855 + 261VAL HA 3668 8.633 5.024 5.619 -3.2354 1.3000 -0.9143 + 261VAL CB 3669 8.739 4.986 5.808 -0.2533 -0.6953 -0.2812 + 261VAL HB 3670 8.714 4.994 5.916 -0.0384 3.5069 -0.3635 + 261VAL CG1 3671 8.803 4.848 5.783 0.0017 -0.0156 0.1368 + 261VAL HG11 3672 8.888 4.838 5.854 -0.0006 1.8256 0.4547 + 261VAL HG12 3673 8.848 4.840 5.682 2.2432 -0.3824 1.0972 + 261VAL HG13 3674 8.730 4.765 5.802 -1.4442 0.8867 -1.2376 + 261VAL CG2 3675 8.841 5.103 5.794 0.1020 0.2549 -0.2136 + 261VAL HG21 3676 8.925 5.082 5.863 -3.1920 -3.4894 3.1691 + 261VAL HG22 3677 8.792 5.200 5.819 1.5611 0.7960 0.6789 + 261VAL HG23 3678 8.872 5.106 5.687 -1.7936 1.1877 -0.7875 + 261VAL C 3679 8.527 4.889 5.726 -0.2676 -0.2905 0.8521 + 261VAL O 3680 8.541 4.803 5.640 0.3828 0.2263 -0.1856 + 262ALA N 3681 8.432 4.883 5.817 0.0550 -0.3070 -0.1563 + 262ALA HN 3682 8.423 4.951 5.889 -0.7046 1.3766 -1.7547 + 262ALA CA 3683 8.331 4.777 5.821 1.2352 0.5305 0.0875 + 262ALA HA 3684 8.374 4.680 5.799 0.9335 0.4244 -0.0384 + 262ALA CB 3685 8.271 4.781 5.958 -0.4932 -0.0369 0.0541 + 262ALA HB1 3686 8.207 4.871 5.971 1.9355 1.6804 0.6446 + 262ALA HB2 3687 8.358 4.785 6.026 1.8154 -0.2891 -2.7288 + 262ALA HB3 3688 8.222 4.684 5.984 0.3036 -0.2804 0.6615 + 262ALA C 3689 8.230 4.778 5.708 -0.2963 0.1690 0.3612 + 262ALA O 3690 8.205 4.674 5.653 -0.1463 0.9920 -0.5624 + 263PHE N 3691 8.170 4.888 5.670 0.4426 -0.2486 -0.0416 + 263PHE HN 3692 8.176 4.978 5.713 0.7290 0.0262 -0.6392 + 263PHE CA 3693 8.084 4.899 5.556 0.3598 0.3029 0.2324 + 263PHE HA 3694 8.008 4.823 5.570 0.3685 -0.2859 -2.3525 + 263PHE CB 3695 8.021 5.041 5.556 -0.2116 -0.5645 0.1546 + 263PHE HB1 3696 8.105 5.109 5.532 0.0982 -1.6432 -2.1707 + 263PHE HB2 3697 7.983 5.064 5.657 0.4833 1.8564 -0.0845 + 263PHE CG 3698 7.901 5.059 5.458 -0.2178 0.0331 -0.7608 + 263PHE CD1 3699 7.792 4.962 5.472 -0.1978 0.3173 0.3819 + 263PHE HD1 3700 7.791 4.890 5.552 -0.2581 -0.3217 -0.1820 + 263PHE CE1 3701 7.695 4.967 5.377 -0.8113 -0.1340 -0.2050 + 263PHE HE1 3702 7.618 4.891 5.372 0.7060 -1.8195 0.7225 + 263PHE CZ 3703 7.701 5.064 5.271 -0.6755 0.4542 -0.3310 + 263PHE HZ 3704 7.621 5.050 5.200 0.6532 -1.9241 -1.4561 + 263PHE CD2 3705 7.905 5.155 5.364 -0.0229 0.2907 0.3123 + 263PHE HD2 3706 7.984 5.229 5.357 1.4867 -1.0692 1.7985 + 263PHE CE2 3707 7.801 5.155 5.268 -0.5712 -0.7808 -0.2132 + 263PHE HE2 3708 7.795 5.228 5.189 -1.2599 0.4937 0.9726 + 263PHE C 3709 8.157 4.883 5.427 0.1308 0.3195 0.3875 + 263PHE O 3710 8.098 4.828 5.333 -1.0519 0.2643 0.4395 + 264ALA N 3711 8.290 4.916 5.422 0.3918 -0.1926 -0.1207 + 264ALA HN 3712 8.337 4.959 5.499 -2.2709 1.3220 0.8150 + 264ALA CA 3713 8.378 4.889 5.306 0.2853 -0.1855 -0.2420 + 264ALA HA 3714 8.338 4.935 5.217 -4.2603 -0.0232 1.5981 + 264ALA CB 3715 8.520 4.941 5.334 0.2145 0.9566 -0.6671 + 264ALA HB1 3716 8.518 5.048 5.364 -0.7419 0.8312 -0.2574 + 264ALA HB2 3717 8.580 4.927 5.241 -1.3647 0.1483 -1.6110 + 264ALA HB3 3718 8.578 4.885 5.410 -1.4816 -0.7239 -0.5285 + 264ALA C 3719 8.382 4.740 5.279 -0.1353 -0.4646 0.7177 + 264ALA O 3720 8.354 4.691 5.166 -0.4177 -0.3035 -0.5568 + 265VAL N 3721 8.399 4.661 5.387 0.2396 0.0510 0.1337 + 265VAL HN 3722 8.414 4.690 5.481 -1.4297 -1.0560 0.7894 + 265VAL CA 3723 8.395 4.518 5.368 -1.0449 0.0349 -0.9202 + 265VAL HA 3724 8.464 4.499 5.287 -2.3522 -2.3161 -1.6059 + 265VAL CB 3725 8.472 4.442 5.478 -0.3254 0.3743 0.5527 + 265VAL HB 3726 8.427 4.485 5.570 1.3965 0.8502 1.2264 + 265VAL CG1 3727 8.451 4.290 5.483 0.0278 0.1451 -0.6048 + 265VAL HG11 3728 8.349 4.268 5.520 0.1812 0.8049 0.2244 + 265VAL HG12 3729 8.529 4.254 5.553 0.8423 0.7799 -1.1663 + 265VAL HG13 3730 8.467 4.238 5.386 -0.5933 -0.3976 -0.4230 + 265VAL CG2 3731 8.624 4.473 5.469 0.0609 0.0313 0.4420 + 265VAL HG21 3732 8.670 4.419 5.385 -1.8473 0.2362 -0.7938 + 265VAL HG22 3733 8.669 4.447 5.567 -2.2145 -1.3701 1.1908 + 265VAL HG23 3734 8.647 4.582 5.461 -0.3658 0.1437 0.7069 + 265VAL C 3735 8.276 4.454 5.313 0.9897 0.8055 -0.6174 + 265VAL O 3736 8.287 4.357 5.238 -0.4270 0.0297 -0.1100 + 266TYR N 3737 8.151 4.496 5.350 -0.0858 -0.6828 -0.1796 + 266TYR HN 3738 8.146 4.575 5.409 1.2631 -0.2119 -0.6587 + 266TYR CA 3739 8.018 4.452 5.295 0.1088 -0.5529 0.0455 + 266TYR HA 3740 7.994 4.347 5.306 -1.1174 -0.3995 -0.8845 + 266TYR CB 3741 7.919 4.539 5.378 -0.3198 0.1082 0.0118 + 266TYR HB1 3742 7.932 4.649 5.383 0.0257 0.0177 2.0670 + 266TYR HB2 3743 7.930 4.503 5.483 -0.2636 1.5530 0.5257 + 266TYR CG 3744 7.770 4.505 5.332 -0.3007 0.2792 -1.1854 + 266TYR CD1 3745 7.694 4.401 5.389 -0.0925 0.7331 0.1323 + 266TYR HD1 3746 7.734 4.339 5.467 1.6665 1.2462 -0.3084 + 266TYR CE1 3747 7.566 4.372 5.347 -0.6875 -0.5052 0.4854 + 266TYR HE1 3748 7.511 4.284 5.376 -0.1921 -1.3971 -1.1648 + 266TYR CZ 3749 7.509 4.460 5.250 -0.5797 0.0293 0.0207 + 266TYR OH 3750 7.372 4.437 5.211 -0.3609 0.6153 -0.3162 + 266TYR HH 3751 7.334 4.370 5.268 1.4059 0.2796 0.5034 + 266TYR CD2 3752 7.710 4.584 5.236 -0.5822 0.6827 0.7736 + 266TYR HD2 3753 7.771 4.663 5.195 -0.9173 0.9840 0.8538 + 266TYR CE2 3754 7.580 4.558 5.189 0.9790 0.0960 -0.6767 + 266TYR HE2 3755 7.524 4.627 5.128 -2.6614 -1.0642 1.0777 + 266TYR C 3756 8.009 4.496 5.151 0.1391 0.0224 -0.3433 + 266TYR O 3757 7.955 4.425 5.072 -0.4983 0.5433 0.0052 + 267THR N 3758 8.062 4.615 5.121 0.2731 -0.4499 0.3670 + 267THR HN 3759 8.112 4.668 5.189 2.4246 -0.4499 -1.1224 + 267THR CA 3760 8.073 4.679 4.991 0.2594 -0.7167 -0.3166 + 267THR HA 3761 7.970 4.677 4.960 -0.7926 1.4186 2.5892 + 267THR CB 3762 8.107 4.827 4.992 -0.7009 -0.1321 -0.8319 + 267THR HB 3763 8.205 4.853 5.037 -0.7647 -0.1746 -0.6676 + 267THR OG1 3764 8.016 4.903 5.074 0.6169 0.1241 -0.2885 + 267THR HG1 3765 8.017 4.865 5.162 1.1226 1.0376 0.1160 + 267THR CG2 3766 8.094 4.889 4.858 -0.6392 0.3035 0.3604 + 267THR HG21 3767 8.105 5.000 4.860 -0.8326 0.4084 -2.0462 + 267THR HG22 3768 7.992 4.874 4.817 -0.6370 0.5627 0.2628 + 267THR HG23 3769 8.157 4.845 4.779 -0.9834 1.2221 -0.4507 + 267THR C 3770 8.154 4.598 4.887 0.1461 -0.0578 -0.7098 + 267THR O 3771 8.118 4.594 4.767 -0.3397 -0.1349 -0.1555 + 268LYS N 3772 8.265 4.533 4.935 -0.6708 0.0562 -0.8054 + 268LYS HN 3773 8.302 4.564 5.022 -0.8178 -2.3821 0.2126 + 268LYS CA 3774 8.342 4.431 4.862 -0.1830 -0.4541 -0.9144 + 268LYS HA 3775 8.363 4.467 4.762 3.0231 0.1328 -0.1503 + 268LYS CB 3776 8.476 4.384 4.928 -0.1898 -0.1144 0.0244 + 268LYS HB1 3777 8.538 4.335 4.850 -0.7751 0.5169 -0.8517 + 268LYS HB2 3778 8.459 4.314 5.013 -0.6644 0.7909 0.6981 + 268LYS CG 3779 8.566 4.510 4.974 0.5295 0.1011 0.3024 + 268LYS HG1 3780 8.515 4.544 5.067 -1.4225 -0.3057 -0.5621 + 268LYS HG2 3781 8.563 4.592 4.900 0.1257 -0.0361 0.1642 + 268LYS CD 3782 8.708 4.464 5.000 -0.3155 0.3993 0.0544 + 268LYS HD1 3783 8.704 4.390 5.083 -2.3598 2.2019 1.6869 + 268LYS HD2 3784 8.771 4.549 5.034 -0.8188 1.1386 -0.8034 + 268LYS CE 3785 8.787 4.393 4.890 -0.4169 -0.3571 -0.2073 + 268LYS HE1 3786 8.741 4.296 4.862 -0.1320 -0.1717 -1.3416 + 268LYS HE2 3787 8.892 4.372 4.917 -0.0774 -1.1923 -2.0109 + 268LYS NZ 3788 8.783 4.479 4.774 0.3061 0.0127 -0.6346 + 268LYS HZ1 3789 8.691 4.464 4.728 0.1304 3.1321 -1.5366 + 268LYS HZ2 3790 8.867 4.464 4.714 0.8489 0.8702 -0.1143 + 268LYS HZ3 3791 8.777 4.578 4.805 -1.6327 -0.6974 1.5122 + 268LYS C 3792 8.267 4.310 4.824 -0.1018 0.9888 -0.5232 + 268LYS O 3793 8.287 4.254 4.714 -0.3923 -0.4133 0.2455 + 269ILE N 3794 8.169 4.258 4.902 -0.3194 0.0347 0.5921 + 269ILE HN 3795 8.146 4.317 4.978 -3.1725 2.8434 -2.1632 + 269ILE CA 3796 8.107 4.132 4.884 -0.1125 -0.0270 -0.0055 + 269ILE HA 3797 8.170 4.072 4.819 -1.7788 -0.0641 -1.6685 + 269ILE CB 3798 8.089 4.053 5.018 -0.3152 -0.1736 0.3116 + 269ILE HB 3799 8.023 4.113 5.083 0.3792 0.5659 0.3584 + 269ILE CG2 3800 8.027 3.912 4.986 -0.9748 0.6308 0.0317 + 269ILE HG21 3801 7.923 3.917 4.949 -0.7590 -0.0316 -0.6761 + 269ILE HG22 3802 8.029 3.843 5.074 1.3067 -0.6963 -0.9634 + 269ILE HG23 3803 8.090 3.866 4.907 -0.3843 2.6507 -0.7401 + 269ILE CG1 3804 8.236 4.055 5.090 -0.8319 -0.2689 0.1212 + 269ILE HG11 3805 8.228 3.998 5.185 0.9948 -1.5269 -0.4173 + 269ILE HG12 3806 8.272 4.159 5.104 -0.2335 -0.1644 -1.7850 + 269ILE CD 3807 8.342 3.980 5.006 -0.2845 -0.0805 0.2471 + 269ILE HD1 3808 8.362 4.040 4.915 -0.8320 0.2494 0.3392 + 269ILE HD2 3809 8.298 3.882 4.976 2.4148 -0.6492 -2.3507 + 269ILE HD3 3810 8.435 3.968 5.066 -0.1884 1.7947 0.5182 + 269ILE C 3811 7.967 4.143 4.822 -0.8975 0.0772 -0.2725 + 269ILE O 3812 7.938 4.089 4.717 0.1962 0.3689 0.4404 + 270ILE N 3813 7.880 4.224 4.887 -0.0276 -0.0323 0.3165 + 270ILE HN 3814 7.909 4.274 4.968 1.5184 -1.9946 1.0586 + 270ILE CA 3815 7.737 4.218 4.858 0.5789 -0.0455 0.3467 + 270ILE HA 3816 7.720 4.118 4.820 -3.8107 1.1628 -1.5062 + 270ILE CB 3817 7.646 4.221 4.984 -0.8563 -0.4213 0.0911 + 270ILE HB 3818 7.684 4.296 5.057 0.4801 -2.2440 1.3986 + 270ILE CG2 3819 7.495 4.256 4.956 -0.1607 -0.1796 -0.2917 + 270ILE HG21 3820 7.480 4.364 4.935 1.1424 0.1199 0.2262 + 270ILE HG22 3821 7.434 4.223 5.042 -0.4163 -1.3282 -0.8955 + 270ILE HG23 3822 7.480 4.198 4.862 1.4795 -1.1448 0.0077 + 270ILE CG1 3823 7.656 4.089 5.073 0.4180 0.1019 -0.6904 + 270ILE HG11 3824 7.594 4.125 5.158 1.7241 -0.8499 0.7113 + 270ILE HG12 3825 7.759 4.080 5.114 0.1172 -1.8071 -0.2663 + 270ILE CD 3826 7.600 3.964 5.005 -0.1543 0.4575 0.0096 + 270ILE HD1 3827 7.647 3.921 4.914 -0.7439 -0.7831 0.2700 + 270ILE HD2 3828 7.495 3.978 4.974 -0.1656 -0.6173 -0.4683 + 270ILE HD3 3829 7.592 3.886 5.084 0.8546 0.6987 0.3737 + 270ILE C 3830 7.677 4.298 4.743 -0.2460 -0.4932 -0.3241 + 270ILE O 3831 7.612 4.244 4.655 0.5452 -0.5263 0.4802 + 271PRO N 3832 7.698 4.430 4.727 0.2826 -0.3094 0.4631 + 271PRO CD 3833 7.750 4.512 4.827 0.3739 -0.4059 -0.9580 + 271PRO HD1 3834 7.857 4.485 4.841 0.5742 0.8920 0.1835 + 271PRO HD2 3835 7.697 4.500 4.924 0.9703 0.7820 -0.4721 + 271PRO CA 3836 7.604 4.501 4.646 0.0720 -0.1748 0.1082 + 271PRO HA 3837 7.506 4.457 4.663 -0.1998 0.4206 0.0932 + 271PRO CB 3838 7.603 4.649 4.697 -0.7014 -0.7054 -0.1803 + 271PRO HB1 3839 7.520 4.663 4.770 -0.3569 -0.1410 0.1119 + 271PRO HB2 3840 7.592 4.732 4.625 -0.1683 1.0679 1.6680 + 271PRO CG 3841 7.731 4.662 4.781 -0.3804 0.1554 0.0397 + 271PRO HG1 3842 7.818 4.692 4.720 -0.1538 -1.5917 -0.5382 + 271PRO HG2 3843 7.715 4.737 4.862 3.6487 1.4669 -0.1823 + 271PRO C 3844 7.652 4.497 4.497 0.3286 0.2409 1.4158 + 271PRO O 3845 7.767 4.529 4.475 -0.0110 0.0801 0.0272 + 272ARG N 3846 7.566 4.451 4.409 -0.3304 0.3465 0.4927 + 272ARG HN 3847 7.488 4.405 4.450 0.4269 -1.7900 -0.2986 + 272ARG CA 3848 7.592 4.459 4.267 -0.1735 -0.1043 1.1713 + 272ARG HA 3849 7.677 4.519 4.237 -0.7298 1.0500 1.8273 + 272ARG CB 3850 7.608 4.319 4.201 0.5060 0.0339 0.3477 + 272ARG HB1 3851 7.629 4.338 4.093 -0.4166 2.1249 0.4893 + 272ARG HB2 3852 7.510 4.266 4.204 -0.0170 0.8398 -1.1924 + 272ARG CG 3853 7.715 4.223 4.268 0.3895 0.5152 -0.3751 + 272ARG HG1 3854 7.708 4.122 4.222 1.2618 0.5283 -0.5537 + 272ARG HG2 3855 7.692 4.217 4.377 0.2100 -1.2195 -0.4879 + 272ARG CD 3856 7.861 4.269 4.268 0.6050 -0.0503 -0.0528 + 272ARG HD1 3857 7.925 4.192 4.316 1.1698 2.3244 3.2707 + 272ARG HD2 3858 7.874 4.357 4.334 -1.0212 -0.2202 0.5390 + 272ARG NE 3859 7.902 4.301 4.126 -0.3923 0.2942 -0.4935 + 272ARG HE 3860 7.894 4.394 4.090 2.8521 0.7308 -0.3712 + 272ARG CZ 3861 7.960 4.216 4.036 0.5366 -0.8213 -0.3738 + 272ARG NH1 3862 8.005 4.101 4.079 0.4299 0.0078 -0.4072 + 272ARG HH11 3863 7.981 4.069 4.170 1.4425 0.2590 -0.0442 + 272ARG HH12 3864 8.038 4.043 4.005 -1.9830 -2.8362 0.5362 + 272ARG NH2 3865 8.011 4.268 3.923 0.4930 0.0881 -0.0572 + 272ARG HH21 3866 8.014 4.366 3.905 2.0319 0.0878 0.0054 + 272ARG HH22 3867 8.080 4.220 3.868 2.8307 1.6020 1.3711 + 272ARG C 3868 7.473 4.533 4.214 0.8660 -1.0192 0.7081 + 272ARG O 3869 7.363 4.522 4.269 0.2385 -0.1140 -0.0080 + 273GLN N 3870 7.485 4.629 4.127 -0.1654 0.2371 -0.1812 + 273GLN HN 3871 7.398 4.673 4.110 -1.4146 -2.5526 -1.7821 + 273GLN CA 3872 7.599 4.691 4.062 -0.2482 0.3941 -0.1049 + 273GLN HA 3873 7.694 4.644 4.086 -0.1845 0.1541 -0.7953 + 273GLN CB 3874 7.580 4.690 3.909 0.4644 -0.0392 -0.1451 + 273GLN HB1 3875 7.638 4.769 3.857 -1.6980 1.3667 -0.5450 + 273GLN HB2 3876 7.474 4.721 3.896 -0.5903 -2.1825 2.3855 + 273GLN CG 3877 7.611 4.556 3.843 0.6633 0.3197 0.5912 + 273GLN HG1 3878 7.580 4.581 3.739 1.6587 1.9949 0.6604 + 273GLN HG2 3879 7.542 4.477 3.880 0.1786 -0.2350 -1.3604 + 273GLN CD 3880 7.750 4.506 3.861 0.1558 0.8135 -0.2722 + 273GLN OE1 3881 7.821 4.519 3.962 0.1849 -0.0523 -0.7402 + 273GLN NE2 3882 7.805 4.431 3.760 0.2431 0.0106 -0.3941 + 273GLN HE21 3883 7.883 4.370 3.770 -1.1941 -2.0158 -1.0053 + 273GLN HE22 3884 7.746 4.400 3.685 -0.9342 -0.0587 0.5296 + 273GLN C 3885 7.610 4.827 4.115 -0.2232 0.1518 0.0843 + 273GLN O 3886 7.513 4.900 4.126 -0.1161 0.0805 -0.4902 + 274LEU N 3887 7.729 4.880 4.150 0.4571 0.7036 -0.6443 + 274LEU HN 3888 7.814 4.828 4.159 1.3169 2.1107 -0.2272 + 274LEU CA 3889 7.731 5.016 4.205 -0.0669 0.7792 -0.2577 + 274LEU HA 3890 7.641 5.032 4.263 1.3702 -1.4569 2.9161 + 274LEU CB 3891 7.854 5.027 4.297 -0.6565 -0.0456 -0.5613 + 274LEU HB1 3892 7.869 5.133 4.326 1.9294 -0.1966 -1.1267 + 274LEU HB2 3893 7.940 4.990 4.238 -1.1578 -2.1056 -0.0757 + 274LEU CG 3894 7.839 4.935 4.423 -0.5944 -0.6422 0.0866 + 274LEU HG 3895 7.796 4.838 4.390 0.7778 -1.9396 1.9479 + 274LEU CD1 3896 7.972 4.893 4.490 -0.4497 -0.6420 -0.2550 + 274LEU HD11 3897 8.044 4.875 4.407 -0.2936 1.4560 -0.6203 + 274LEU HD12 3898 7.962 4.806 4.559 1.8283 0.2452 1.3564 + 274LEU HD13 3899 8.007 4.985 4.542 0.7086 -1.7298 1.0007 + 274LEU CD2 3900 7.747 4.987 4.535 -0.5057 0.2205 0.0379 + 274LEU HD21 3901 7.639 4.995 4.508 -0.4114 2.5582 0.1562 + 274LEU HD22 3902 7.778 5.084 4.579 -1.2142 0.2379 0.5104 + 274LEU HD23 3903 7.756 4.920 4.623 -0.7553 0.1701 0.0254 + 274LEU C 3904 7.745 5.116 4.089 0.2919 -0.1591 -0.1631 + 274LEU OT1 3905 7.648 5.189 4.060 -0.1049 0.5134 0.0314 + 274LEU OT2 3906 7.848 5.113 4.018 0.4258 0.1611 -0.4437 + 21LEU N 3907 2.135 4.529 3.189 -0.3545 0.3282 -0.1617 + 21LEU HT1 3908 2.089 4.622 3.181 -3.9865 -1.3314 -0.3629 + 21LEU HT2 3909 2.180 4.524 3.283 -1.6600 1.3280 0.5428 + 21LEU HT3 3910 2.052 4.467 3.189 0.9243 -1.4476 -0.4986 + 21LEU CA 3911 2.236 4.503 3.084 0.1862 0.4660 -0.2968 + 21LEU HA 3912 2.281 4.408 3.113 0.5958 0.6267 -0.3995 + 21LEU CB 3913 2.156 4.486 2.951 0.3822 -0.2167 0.1782 + 21LEU HB1 3914 2.233 4.460 2.874 -1.3100 0.3136 -1.7788 + 21LEU HB2 3915 2.116 4.585 2.920 2.8889 0.2454 -2.0076 + 21LEU CG 3916 2.056 4.370 2.925 -0.3090 0.4623 0.0464 + 21LEU HG 3917 1.962 4.378 2.984 -1.1130 -2.8721 -0.5750 + 21LEU CD1 3918 2.020 4.382 2.772 -0.7997 -0.1061 0.3729 + 21LEU HD11 3919 1.951 4.304 2.733 -1.8995 0.4135 1.1991 + 21LEU HD12 3920 2.118 4.362 2.725 -0.3843 -1.6185 1.8026 + 21LEU HD13 3921 1.980 4.483 2.747 -0.3107 0.5093 1.9753 + 21LEU CD2 3922 2.126 4.237 2.952 0.1578 -0.6334 -0.3732 + 21LEU HD21 3923 2.072 4.151 2.906 0.9641 -1.4973 0.2541 + 21LEU HD22 3924 2.122 4.216 3.061 -1.9978 -0.3595 -0.3616 + 21LEU HD23 3925 2.231 4.245 2.918 1.0655 -1.0716 2.1434 + 21LEU C 3926 2.352 4.605 3.074 -0.7412 0.0017 0.1016 + 21LEU O 3927 2.343 4.719 3.119 0.1181 0.4826 -0.6146 + 22GLY N 3928 2.460 4.571 3.001 0.3882 0.1745 0.8951 + 22GLY HN 3929 2.466 4.482 2.957 -0.3379 1.9360 -3.2783 + 22GLY CA 3930 2.571 4.664 2.974 -0.3436 -0.2372 -0.4061 + 22GLY HA1 3931 2.535 4.730 2.896 -2.8779 -0.4911 0.4820 + 22GLY HA2 3932 2.652 4.600 2.941 0.7026 0.4214 0.7925 + 22GLY C 3933 2.631 4.754 3.083 -0.4308 0.2490 0.7220 + 22GLY O 3934 2.655 4.722 3.200 -0.2869 -0.0851 -0.3118 + 23LEU N 3935 2.665 4.878 3.035 -0.1624 0.1252 0.4001 + 23LEU HN 3936 2.652 4.906 2.940 2.1096 2.2318 0.6085 + 23LEU CA 3937 2.711 4.988 3.126 -0.3428 -1.0447 -0.9072 + 23LEU HA 3938 2.802 4.953 3.173 -0.2986 0.4146 0.1849 + 23LEU CB 3939 2.738 5.130 3.045 -0.5007 -0.3848 -0.0915 + 23LEU HB1 3940 2.648 5.148 2.982 1.1132 0.1564 -2.3491 + 23LEU HB2 3941 2.822 5.109 2.976 -0.4904 -0.1840 -0.1394 + 23LEU CG 3942 2.792 5.249 3.137 0.7776 -0.5787 0.3000 + 23LEU HG 3943 2.724 5.249 3.225 -0.8139 0.9364 -0.8622 + 23LEU CD1 3944 2.931 5.225 3.192 0.5251 -0.3071 0.2418 + 23LEU HD11 3945 2.922 5.130 3.249 -2.2772 1.6083 3.3093 + 23LEU HD12 3946 2.965 5.300 3.267 1.6616 -0.5089 -0.0538 + 23LEU HD13 3947 3.002 5.207 3.108 -1.9767 1.3775 -2.3984 + 23LEU CD2 3948 2.770 5.386 3.069 0.0747 -0.4047 0.0006 + 23LEU HD21 3949 2.670 5.398 3.022 0.0557 -1.8577 -0.3838 + 23LEU HD22 3950 2.846 5.401 2.989 0.6179 1.2330 0.7767 + 23LEU HD23 3951 2.780 5.470 3.141 -1.6368 0.7323 -1.0002 + 23LEU C 3952 2.616 5.009 3.238 0.1068 0.0757 -0.0354 + 23LEU O 3953 2.661 5.038 3.352 -0.5058 -0.6720 0.3603 + 24GLU N 3954 2.483 4.987 3.226 -1.0515 -0.5133 -0.3360 + 24GLU HN 3955 2.452 4.957 3.136 -2.2229 -1.5692 0.3985 + 24GLU CA 3956 2.386 5.011 3.331 0.9820 0.2873 -0.9352 + 24GLU HA 3957 2.407 5.108 3.374 1.6684 0.7741 -2.2993 + 24GLU CB 3958 2.242 5.021 3.284 -0.0954 0.8308 0.0327 + 24GLU HB1 3959 2.178 5.075 3.357 -0.7064 -0.6000 0.5940 + 24GLU HB2 3960 2.207 4.919 3.258 0.5160 -0.2176 3.0320 + 24GLU CG 3961 2.226 5.109 3.159 -0.2852 -0.5329 -0.4729 + 24GLU HG1 3962 2.283 5.082 3.067 -1.0631 3.5386 -2.4221 + 24GLU HG2 3963 2.265 5.210 3.186 0.9689 -0.5226 -2.1558 + 24GLU CD 3964 2.078 5.120 3.117 -0.4576 0.6109 -0.0854 + 24GLU OE1 3965 2.035 5.051 3.017 -0.4287 0.3709 -0.3921 + 24GLU OE2 3966 2.009 5.206 3.175 0.3515 0.1477 0.3854 + 24GLU C 3967 2.399 4.922 3.451 -0.1601 0.3020 -0.3180 + 24GLU O 3968 2.411 4.959 3.568 0.4428 0.3917 -0.4650 + 25ASP N 3969 2.426 4.792 3.417 0.2844 0.5352 0.0281 + 25ASP HN 3970 2.420 4.777 3.319 -0.6256 1.6607 -0.1131 + 25ASP CA 3971 2.486 4.693 3.511 -0.1773 -0.2331 0.4897 + 25ASP HA 3972 2.428 4.690 3.602 -0.9142 1.1173 0.0924 + 25ASP CB 3973 2.484 4.549 3.445 0.6324 -0.9013 -0.1815 + 25ASP HB1 3974 2.509 4.471 3.521 -0.7664 0.4707 1.7899 + 25ASP HB2 3975 2.560 4.546 3.365 1.5937 2.8900 0.3948 + 25ASP CG 3976 2.348 4.495 3.412 0.5550 0.0864 0.0011 + 25ASP OD1 3977 2.352 4.385 3.357 -0.3697 0.2341 -0.2621 + 25ASP OD2 3978 2.242 4.557 3.431 -0.2201 -0.3431 0.3939 + 25ASP C 3979 2.624 4.727 3.566 -0.3588 0.0303 -0.5381 + 25ASP O 3980 2.653 4.710 3.686 0.6007 -0.3457 0.3766 + 26LEU N 3981 2.719 4.776 3.489 0.7874 -0.0002 -0.3381 + 26LEU HN 3982 2.711 4.792 3.391 1.7390 -0.2451 -0.4732 + 26LEU CA 3983 2.854 4.806 3.544 -0.0665 0.4159 -0.1826 + 26LEU HA 3984 2.882 4.711 3.587 0.3811 -0.3429 -2.0661 + 26LEU CB 3985 2.947 4.845 3.425 -0.6110 0.2953 -0.0601 + 26LEU HB1 3986 2.893 4.919 3.361 1.2912 0.4691 -1.5293 + 26LEU HB2 3987 2.962 4.751 3.368 -0.8929 0.5291 -0.5303 + 26LEU CG 3988 3.082 4.911 3.458 0.1693 0.0870 0.6298 + 26LEU HG 3989 3.061 5.010 3.506 -0.7241 0.6730 -0.8885 + 26LEU CD1 3990 3.176 4.831 3.548 0.2733 0.0505 0.0140 + 26LEU HD11 3991 3.136 4.831 3.652 2.3950 -1.3479 0.9123 + 26LEU HD12 3992 3.277 4.877 3.542 -0.0092 0.5614 -0.9735 + 26LEU HD13 3993 3.175 4.727 3.511 2.8534 1.1586 -3.7716 + 26LEU CD2 3994 3.158 4.933 3.327 -0.1635 0.6769 -0.8965 + 26LEU HD21 3995 3.105 5.004 3.261 2.2075 2.3569 -1.1245 + 26LEU HD22 3996 3.167 4.833 3.279 1.5866 0.2468 0.2134 + 26LEU HD23 3997 3.261 4.966 3.353 0.0059 0.5175 -1.3484 + 26LEU C 3998 2.851 4.913 3.647 0.1252 0.0042 0.2158 + 26LEU O 3999 2.909 4.892 3.753 -0.2624 0.3027 -0.2443 + 27LEU N 4000 2.785 5.030 3.631 -0.4091 0.1325 0.6998 + 27LEU HN 4001 2.735 5.048 3.546 -0.0699 0.1706 0.5086 + 27LEU CA 4002 2.769 5.135 3.721 0.1441 0.0244 -0.2559 + 27LEU HA 4003 2.873 5.156 3.740 -0.0263 1.0929 -0.4841 + 27LEU CB 4004 2.712 5.258 3.644 0.3749 -0.2015 -0.3080 + 27LEU HB1 4005 2.699 5.344 3.713 -1.2728 0.5930 -1.5460 + 27LEU HB2 4006 2.605 5.243 3.616 0.2640 0.9164 -0.5194 + 27LEU CG 4007 2.801 5.309 3.532 -0.2490 -0.3810 0.5184 + 27LEU HG 4008 2.790 5.245 3.442 -0.7450 -0.8732 0.9205 + 27LEU CD1 4009 2.758 5.454 3.493 0.2606 0.0582 -0.7741 + 27LEU HD11 4010 2.789 5.513 3.582 -1.1539 0.1602 -0.3154 + 27LEU HD12 4011 2.648 5.469 3.482 -0.1925 -2.1890 0.1203 + 27LEU HD13 4012 2.801 5.505 3.405 -1.9684 1.0488 -1.3670 + 27LEU CD2 4013 2.951 5.318 3.565 0.4639 0.2906 -0.1902 + 27LEU HD21 4014 3.007 5.382 3.493 -2.5584 1.5326 -1.5755 + 27LEU HD22 4015 3.005 5.221 3.559 0.1360 0.1410 -0.8871 + 27LEU HD23 4016 2.971 5.347 3.670 1.6303 -2.5444 0.4585 + 27LEU C 4017 2.691 5.097 3.847 0.3620 -0.6011 0.0042 + 27LEU O 4018 2.726 5.140 3.951 -0.1389 0.0205 -0.4940 + 28SER N 4019 2.591 5.011 3.835 -0.5162 0.2236 -0.6337 + 28SER HN 4020 2.568 4.979 3.743 -1.6230 1.0767 -0.6748 + 28SER CA 4021 2.516 4.957 3.941 -0.1484 0.3699 -0.7119 + 28SER HA 4022 2.488 5.048 3.992 -0.7508 -0.1346 -0.1275 + 28SER CB 4023 2.377 4.899 3.899 -0.5829 -0.5487 -0.2261 + 28SER HB1 4024 2.395 4.815 3.828 -0.4294 0.4612 -1.4201 + 28SER HB2 4025 2.330 4.974 3.831 -2.0858 -2.7018 -1.6950 + 28SER OG 4026 2.287 4.857 4.002 0.6492 0.7364 -0.1723 + 28SER HG1 4027 2.302 4.764 4.019 -1.5459 0.1142 -1.2056 + 28SER C 4028 2.586 4.856 4.032 -0.1230 -0.0257 -0.5401 + 28SER O 4029 2.577 4.850 4.152 0.1177 -0.5835 0.0236 + 29LEU N 4030 2.667 4.770 3.967 0.1771 -0.3021 -0.1837 + 29LEU HN 4031 2.662 4.768 3.867 2.3403 -1.3668 -0.3321 + 29LEU CA 4032 2.764 4.687 4.035 0.1724 0.1340 -0.3935 + 29LEU HA 4033 2.714 4.622 4.105 0.1647 0.3941 -0.1534 + 29LEU CB 4034 2.837 4.597 3.930 0.5198 -0.1970 0.4298 + 29LEU HB1 4035 2.893 4.662 3.859 0.0676 -0.7915 -0.4830 + 29LEU HB2 4036 2.755 4.546 3.875 -0.0702 0.5983 0.5441 + 29LEU CG 4037 2.928 4.487 3.981 -0.1487 -0.3725 0.1881 + 29LEU HG 4038 3.015 4.537 4.030 0.4004 -1.0077 -0.1173 + 29LEU CD1 4039 2.852 4.402 4.089 0.1707 -0.0667 0.1726 + 29LEU HD11 4040 2.920 4.322 4.126 0.8291 1.1617 1.6962 + 29LEU HD12 4041 2.763 4.363 4.034 1.8467 0.8285 -3.5206 + 29LEU HD13 4042 2.826 4.467 4.174 -0.9019 -0.3719 0.0990 + 29LEU CD2 4043 2.981 4.392 3.867 0.6567 0.2548 -0.1490 + 29LEU HD21 4044 3.040 4.450 3.793 -0.5870 1.7037 -0.0424 + 29LEU HD22 4045 2.901 4.329 3.821 -1.0697 -0.7879 3.8292 + 29LEU HD23 4046 3.050 4.325 3.922 -1.9264 -1.1953 1.5222 + 29LEU C 4047 2.878 4.768 4.103 -0.6278 0.1631 -0.1320 + 29LEU O 4048 2.919 4.740 4.214 -0.0568 0.2580 0.0501 + 30THR N 4049 2.920 4.874 4.031 -0.2125 -0.0144 -0.5667 + 30THR HN 4050 2.901 4.871 3.933 -1.7941 -2.4629 -0.2763 + 30THR CA 4051 3.011 4.974 4.079 0.0659 0.4079 -0.2880 + 30THR HA 4052 3.101 4.921 4.108 0.6999 0.2259 -2.4418 + 30THR CB 4053 3.050 5.077 3.977 0.3154 0.6451 -0.6315 + 30THR HB 4054 2.959 5.134 3.947 1.1407 2.3556 -0.0162 + 30THR OG1 4055 3.106 5.010 3.865 -0.0253 0.0239 0.7363 + 30THR HG1 4056 3.033 4.973 3.815 1.6372 -1.5393 -0.7003 + 30THR CG2 4057 3.159 5.178 4.022 0.4184 0.2329 0.2666 + 30THR HG21 4058 3.147 5.238 4.115 0.6298 1.5668 -0.5427 + 30THR HG22 4059 3.158 5.252 3.939 -1.4484 4.0746 3.3326 + 30THR HG23 4060 3.259 5.130 4.023 0.2005 -0.3740 -2.0527 + 30THR C 4061 2.961 5.044 4.202 -0.6025 -0.1062 0.2363 + 30THR O 4062 3.038 5.078 4.296 -0.6381 -0.2550 0.0633 + 31VAL N 4063 2.839 5.081 4.221 0.7268 -0.1025 0.6669 + 31VAL HN 4064 2.782 5.077 4.139 1.2991 -1.2802 0.2939 + 31VAL CA 4065 2.776 5.148 4.338 0.4400 0.2009 -0.4288 + 31VAL HA 4066 2.836 5.227 4.381 -0.6326 0.6347 0.2924 + 31VAL CB 4067 2.634 5.196 4.307 0.3436 0.1500 0.0415 + 31VAL HB 4068 2.578 5.120 4.249 2.7588 -1.0365 -0.8733 + 31VAL CG1 4069 2.556 5.231 4.435 -0.5722 0.0795 0.4342 + 31VAL HG11 4070 2.625 5.295 4.494 0.2814 -0.5407 0.1428 + 31VAL HG12 4071 2.522 5.146 4.498 -0.4602 1.0800 1.8937 + 31VAL HG13 4072 2.461 5.284 4.414 -0.5363 0.3885 1.0135 + 31VAL CG2 4073 2.638 5.325 4.227 0.4262 -0.4669 0.1744 + 31VAL HG21 4074 2.708 5.395 4.277 -0.4390 2.4776 -2.3894 + 31VAL HG22 4075 2.533 5.362 4.233 0.2579 -1.2411 3.0189 + 31VAL HG23 4076 2.659 5.312 4.118 -2.9901 2.1971 -0.9967 + 31VAL C 4077 2.767 5.039 4.450 -0.6198 0.4113 0.5676 + 31VAL O 4078 2.800 5.068 4.563 -0.1311 -0.1523 -0.6983 + 32TRP N 4079 2.725 4.909 4.414 0.1578 -0.1311 0.2307 + 32TRP HN 4080 2.697 4.889 4.320 0.4204 -0.1133 0.1474 + 32TRP CA 4081 2.716 4.799 4.506 0.3307 0.4376 -0.6972 + 32TRP HA 4082 2.641 4.827 4.579 2.0596 -1.8771 2.1627 + 32TRP CB 4083 2.679 4.672 4.422 0.3002 -0.7036 0.4298 + 32TRP HB1 4084 2.751 4.655 4.339 0.0878 1.8806 -0.3875 + 32TRP HB2 4085 2.584 4.700 4.370 0.6042 -0.2428 0.1189 + 32TRP CG 4086 2.658 4.549 4.495 0.7188 0.6512 -0.2272 + 32TRP CD1 4087 2.547 4.520 4.572 0.2334 -0.2939 0.3173 + 32TRP HD1 4088 2.459 4.582 4.574 0.7752 0.5448 -0.4971 + 32TRP NE1 4089 2.571 4.411 4.655 -0.6591 0.0147 -0.2386 + 32TRP HE1 4090 2.506 4.367 4.713 -2.3669 -0.2779 -2.2388 + 32TRP CE2 4091 2.696 4.360 4.624 0.1614 0.2863 -0.8660 + 32TRP CD2 4092 2.751 4.438 4.524 -0.1084 0.5773 -0.6042 + 32TRP CE3 4093 2.881 4.405 4.476 -0.5111 0.7071 -0.3962 + 32TRP HE3 4094 2.926 4.471 4.402 -0.5598 1.4566 0.2291 + 32TRP CZ3 4095 2.950 4.298 4.536 0.2609 0.0123 0.2975 + 32TRP HZ3 4096 3.051 4.277 4.503 -0.8426 -1.0883 -2.7489 + 32TRP CZ2 4097 2.759 4.256 4.678 0.0774 0.2435 -0.2207 + 32TRP HZ2 4098 2.723 4.198 4.762 2.5088 -1.3469 -0.1785 + 32TRP CH2 4099 2.894 4.235 4.638 -0.4274 -0.6321 -0.1967 + 32TRP HH2 4100 2.949 4.156 4.688 2.1512 2.1275 1.7659 + 32TRP C 4101 2.856 4.778 4.572 -0.3184 -0.9533 -0.1856 + 32TRP O 4102 2.870 4.754 4.696 0.0674 0.3345 0.5790 + 33ARG N 4103 2.960 4.788 4.492 -0.5041 -0.2576 0.0237 + 33ARG HN 4104 2.951 4.786 4.393 -1.6236 0.3143 0.0985 + 33ARG CA 4105 3.098 4.789 4.550 0.1733 -0.4165 0.7206 + 33ARG HA 4106 3.110 4.699 4.610 1.4995 -2.1965 -2.0010 + 33ARG CB 4107 3.193 4.775 4.434 -0.2462 0.2123 -1.0611 + 33ARG HB1 4108 3.291 4.814 4.470 -0.4767 0.5692 -0.8159 + 33ARG HB2 4109 3.177 4.853 4.357 0.8333 0.6176 -0.8909 + 33ARG CG 4110 3.210 4.634 4.377 0.5800 -0.4943 -0.3774 + 33ARG HG1 4111 3.107 4.591 4.378 -0.2446 1.3625 1.8464 + 33ARG HG2 4112 3.265 4.570 4.450 0.7320 1.5555 1.3905 + 33ARG CD 4113 3.273 4.633 4.239 0.0417 0.0319 -0.6982 + 33ARG HD1 4114 3.377 4.672 4.242 0.9372 -2.2668 0.2293 + 33ARG HD2 4115 3.210 4.710 4.189 0.8790 1.5873 0.5445 + 33ARG NE 4116 3.276 4.493 4.187 0.4142 0.3341 -0.5262 + 33ARG HE 4117 3.290 4.416 4.249 -1.7541 -0.6891 -1.1984 + 33ARG CZ 4118 3.288 4.467 4.055 -0.6761 -0.2548 0.0583 + 33ARG NH1 4119 3.331 4.351 4.014 0.4703 0.0204 -0.0978 + 33ARG HH11 4120 3.347 4.280 4.084 0.4789 1.0781 1.0007 + 33ARG HH12 4121 3.303 4.327 3.921 0.8492 -0.4986 -0.0841 + 33ARG NH2 4122 3.276 4.558 3.955 0.2209 0.4493 -1.0817 + 33ARG HH21 4123 3.282 4.657 3.965 1.6008 0.2878 0.0082 + 33ARG HH22 4124 3.306 4.525 3.866 1.5812 0.5034 -0.6689 + 33ARG C 4125 3.139 4.906 4.629 0.0198 -0.0802 -0.5228 + 33ARG O 4126 3.213 4.897 4.732 -0.1998 0.3544 0.2427 + 34ALA N 4127 3.097 5.030 4.592 -0.2292 0.5395 -0.3810 + 34ALA HN 4128 3.057 5.043 4.501 -3.9392 1.0980 1.1618 + 34ALA CA 4129 3.122 5.150 4.662 -0.3764 0.3286 0.1212 + 34ALA HA 4130 3.228 5.159 4.682 -0.1061 3.0237 -1.9711 + 34ALA CB 4131 3.103 5.269 4.575 -0.3970 0.0286 -0.7079 + 34ALA HB1 4132 2.999 5.258 4.538 -0.8581 -0.3453 0.6080 + 34ALA HB2 4133 3.166 5.271 4.483 -0.3161 1.5538 -0.6323 + 34ALA HB3 4134 3.116 5.368 4.623 2.7311 1.3565 -3.8585 + 34ALA C 4135 3.056 5.155 4.791 -0.2014 0.5700 -0.4140 + 34ALA O 4136 3.114 5.205 4.885 0.2874 0.2369 0.0322 + 35SER N 4137 2.933 5.102 4.800 0.0032 0.8805 0.3259 + 35SER HN 4138 2.889 5.061 4.721 0.5921 -2.0452 1.4021 + 35SER CA 4139 2.854 5.078 4.921 -0.1630 -0.2138 0.1630 + 35SER HA 4140 2.835 5.172 4.971 1.2904 -0.1117 0.5675 + 35SER CB 4141 2.723 5.007 4.887 0.3384 0.2671 -0.3897 + 35SER HB1 4142 2.656 5.012 4.975 2.2402 2.2529 1.0916 + 35SER HB2 4143 2.742 4.900 4.868 -0.9083 -0.4028 1.8500 + 35SER OG 4144 2.654 5.074 4.782 0.4688 0.0832 0.5203 + 35SER HG1 4145 2.703 5.079 4.700 -0.5046 -4.4579 -0.6289 + 35SER C 4146 2.931 4.988 5.016 0.6527 -0.3791 -0.4546 + 35SER O 4147 2.936 5.024 5.133 0.0196 0.3052 0.1461 + 36VAL N 4148 2.997 4.879 4.974 0.1030 -0.2023 0.4028 + 36VAL HN 4149 2.964 4.838 4.889 -0.6149 -0.2720 0.7092 + 36VAL CA 4150 3.096 4.796 5.050 -0.1287 0.5853 -0.4915 + 36VAL HA 4151 3.046 4.774 5.143 1.7723 0.7072 0.6199 + 36VAL CB 4152 3.135 4.663 4.994 -0.0506 -0.1637 -0.3033 + 36VAL HB 4153 3.179 4.671 4.893 0.6296 0.9129 0.0623 + 36VAL CG1 4154 3.234 4.595 5.088 -0.2738 0.2157 0.0645 + 36VAL HG11 4155 3.330 4.648 5.106 0.9444 -2.5566 2.7393 + 36VAL HG12 4156 3.277 4.497 5.059 0.1658 -0.6778 3.2892 + 36VAL HG13 4157 3.192 4.579 5.190 -1.4627 0.1188 -0.4324 + 36VAL CG2 4158 3.010 4.577 4.986 -0.1192 0.4842 -0.7329 + 36VAL HG21 4159 3.039 4.486 4.930 2.0820 1.5654 -1.4648 + 36VAL HG22 4160 2.933 4.632 4.928 -1.1906 0.8106 0.9272 + 36VAL HG23 4161 2.970 4.555 5.087 -0.8826 0.5117 -1.0199 + 36VAL C 4162 3.209 4.878 5.112 -0.4292 -0.5668 -0.3404 + 36VAL O 4163 3.239 4.870 5.231 -0.3224 -0.8395 0.0984 + 37ALA N 4164 3.271 4.966 5.030 0.1038 0.1167 -0.1092 + 37ALA HN 4165 3.248 4.981 4.934 2.7249 1.8682 -0.5643 + 37ALA CA 4166 3.379 5.052 5.069 0.7995 0.2259 0.8113 + 37ALA HA 4167 3.458 4.982 5.093 -1.7885 -3.4806 -0.5065 + 37ALA CB 4168 3.427 5.130 4.947 0.1811 0.0029 -0.0432 + 37ALA HB1 4169 3.505 5.207 4.970 0.1690 -0.9147 3.7650 + 37ALA HB2 4170 3.337 5.179 4.904 -1.6291 -0.8777 2.5026 + 37ALA HB3 4171 3.461 5.056 4.871 0.1917 -0.4043 0.3493 + 37ALA C 4172 3.347 5.145 5.184 -0.1656 0.7819 0.2485 + 37ALA O 4173 3.421 5.142 5.288 0.1192 -0.3167 -0.2372 + 38GLU N 4174 3.243 5.233 5.171 -0.1795 -0.7713 -0.7243 + 38GLU HN 4175 3.187 5.236 5.088 -0.2170 -0.0161 -0.6792 + 38GLU CA 4176 3.193 5.311 5.285 -0.3618 0.1851 -0.7573 + 38GLU HA 4177 3.271 5.380 5.312 0.0579 0.0815 -1.6702 + 38GLU CB 4178 3.082 5.407 5.236 -0.0114 -0.4124 0.1045 + 38GLU HB1 4179 3.051 5.471 5.321 -0.0013 -0.4697 0.1515 + 38GLU HB2 4180 3.000 5.343 5.196 0.4177 -0.1163 -1.2951 + 38GLU CG 4181 3.116 5.512 5.120 0.1264 0.0032 0.0996 + 38GLU HG1 4182 3.022 5.560 5.088 -1.5101 -1.2404 2.6708 + 38GLU HG2 4183 3.155 5.462 5.029 0.6811 -0.0822 0.3779 + 38GLU CD 4184 3.214 5.627 5.169 0.2619 -0.1359 -0.1131 + 38GLU OE1 4185 3.180 5.673 5.285 -0.3855 -0.0236 0.0219 + 38GLU OE2 4186 3.315 5.666 5.112 -0.1526 -0.3772 0.3912 + 38GLU C 4187 3.147 5.228 5.406 -0.0673 -0.3100 -0.6584 + 38GLU O 4188 3.163 5.274 5.522 -0.3193 -0.1242 -0.6995 + 39LEU N 4189 3.085 5.111 5.387 -0.6545 -0.0893 -0.1199 + 39LEU HN 4190 3.094 5.085 5.291 -1.7787 0.8298 -0.4936 + 39LEU CA 4191 3.038 5.019 5.486 0.8729 -0.3558 -0.2188 + 39LEU HA 4192 2.974 5.062 5.562 0.2731 -0.2310 -0.7833 + 39LEU CB 4193 2.948 4.909 5.422 -0.2236 0.8862 -0.2067 + 39LEU HB1 4194 2.992 4.874 5.327 -0.9041 0.8500 -0.5161 + 39LEU HB2 4195 2.860 4.956 5.372 0.4377 0.2297 -2.0576 + 39LEU CG 4196 2.908 4.780 5.502 0.3111 0.3449 -0.0416 + 39LEU HG 4197 2.900 4.806 5.610 4.1373 1.1233 0.1645 + 39LEU CD1 4198 2.764 4.729 5.464 0.1616 0.5851 0.4625 + 39LEU HD11 4199 2.680 4.800 5.483 -1.1276 -1.3650 2.6078 + 39LEU HD12 4200 2.748 4.646 5.536 0.9292 0.3244 0.3375 + 39LEU HD13 4201 2.752 4.686 5.363 -0.3953 -2.7571 1.8352 + 39LEU CD2 4202 3.012 4.670 5.487 -0.0309 0.4558 -0.6679 + 39LEU HD21 4203 2.985 4.566 5.516 2.6780 -0.1977 -0.1549 + 39LEU HD22 4204 3.100 4.696 5.549 0.6206 -0.3808 -1.2131 + 39LEU HD23 4205 3.055 4.665 5.384 -2.8093 -0.5905 -1.8879 + 39LEU C 4206 3.145 4.954 5.568 -0.7989 -0.2581 -0.2730 + 39LEU O 4207 3.144 4.951 5.686 -0.3008 -0.4150 0.0027 + 40LEU N 4208 3.252 4.914 5.504 -0.5581 0.5524 -0.7159 + 40LEU HN 4209 3.247 4.902 5.405 0.5796 -1.9164 -0.5616 + 40LEU CA 4210 3.362 4.854 5.567 -0.3267 -0.2677 -0.3945 + 40LEU HA 4211 3.323 4.782 5.637 0.0832 -3.2238 -2.9882 + 40LEU CB 4212 3.447 4.771 5.472 -0.8988 -0.5579 0.3587 + 40LEU HB1 4213 3.483 4.838 5.391 0.1314 -1.0044 0.4272 + 40LEU HB2 4214 3.383 4.700 5.416 -0.7311 -0.1515 -0.3564 + 40LEU CG 4215 3.577 4.699 5.528 -0.3610 0.3935 -0.1258 + 40LEU HG 4216 3.654 4.773 5.561 0.9399 -1.4353 1.1735 + 40LEU CD1 4217 3.559 4.595 5.643 -0.2347 0.1723 -0.8394 + 40LEU HD11 4218 3.515 4.497 5.614 0.6450 -0.8888 1.2351 + 40LEU HD12 4219 3.518 4.637 5.737 -1.0245 -1.1140 -0.5976 + 40LEU HD13 4220 3.663 4.565 5.668 -0.2019 0.3197 -0.8013 + 40LEU CD2 4221 3.642 4.625 5.399 0.3768 -0.2003 -0.2676 + 40LEU HD21 4222 3.735 4.568 5.418 0.1755 -0.5120 -0.1994 + 40LEU HD22 4223 3.661 4.703 5.322 0.6709 0.2129 0.2092 + 40LEU HD23 4224 3.581 4.548 5.348 1.2846 -1.4637 0.4885 + 40LEU C 4225 3.452 4.953 5.642 -0.4025 0.2519 0.2951 + 40LEU O 4226 3.509 4.917 5.743 -0.3576 -0.6738 0.1179 + 41GLY N 4227 3.476 5.075 5.586 0.3665 0.2651 0.5527 + 41GLY HN 4228 3.432 5.091 5.498 4.1515 1.2849 -1.3881 + 41GLY CA 4229 3.545 5.182 5.658 0.2916 0.6554 -0.0578 + 41GLY HA1 4230 3.556 5.259 5.584 2.3406 0.2819 -0.1928 + 41GLY HA2 4231 3.637 5.136 5.689 -0.1291 2.0027 3.8832 + 41GLY C 4232 3.485 5.236 5.781 -0.4848 0.6653 0.3701 + 41GLY O 4233 3.557 5.274 5.876 -0.1255 -0.3762 0.7359 + 42THR N 4234 3.353 5.258 5.787 0.2003 -0.2544 -0.3398 + 42THR HN 4235 3.291 5.260 5.709 0.6066 -0.4680 -0.6752 + 42THR CA 4236 3.293 5.289 5.920 -0.6558 -0.7123 0.2664 + 42THR HA 4237 3.344 5.376 5.961 1.5852 -1.0726 -1.5584 + 42THR CB 4238 3.143 5.327 5.905 -0.4365 -0.2079 -0.2630 + 42THR HB 4239 3.087 5.232 5.894 1.2624 -1.3143 0.2021 + 42THR OG1 4240 3.121 5.407 5.791 0.0939 -0.0314 -0.2128 + 42THR HG1 4241 3.111 5.350 5.714 0.5101 -0.2742 -0.0886 + 42THR CG2 4242 3.102 5.412 6.024 -0.0417 0.2096 0.3654 + 42THR HG21 4243 3.150 5.511 6.024 -0.8575 0.6592 2.4626 + 42THR HG22 4244 3.118 5.369 6.126 2.2246 -1.0686 -0.4675 + 42THR HG23 4245 2.994 5.439 6.015 -0.1346 0.3344 1.5869 + 42THR C 4246 3.296 5.175 6.024 -0.1655 -0.2353 0.9884 + 42THR O 4247 3.312 5.198 6.145 0.5187 -0.1284 0.0104 + 43ALA N 4248 3.276 5.050 5.977 -0.7394 -0.0441 0.0264 + 43ALA HN 4249 3.268 5.041 5.878 0.6202 1.2676 -0.2383 + 43ALA CA 4250 3.278 4.934 6.059 0.8452 0.6323 0.6459 + 43ALA HA 4251 3.212 4.949 6.143 1.2753 -1.6450 1.4638 + 43ALA CB 4252 3.239 4.809 5.974 -0.1991 0.9518 -0.2416 + 43ALA HB1 4253 3.313 4.787 5.893 -0.5377 -0.2521 -0.2506 + 43ALA HB2 4254 3.145 4.825 5.917 0.0691 -2.7369 -2.0239 + 43ALA HB3 4255 3.235 4.715 6.034 -0.6847 -0.0136 -1.7235 + 43ALA C 4256 3.414 4.916 6.128 -0.2245 -0.6614 0.4745 + 43ALA O 4257 3.423 4.894 6.246 0.2014 -0.3950 -0.8418 + 44VAL N 4258 3.528 4.929 6.049 0.4354 -0.1552 0.4835 + 44VAL HN 4259 3.522 4.919 5.951 -1.4038 -3.5065 0.7986 + 44VAL CA 4260 3.661 4.934 6.107 0.4002 -0.3158 -0.1988 + 44VAL HA 4261 3.675 4.837 6.152 -0.3537 -0.8468 -1.0752 + 44VAL CB 4262 3.769 4.947 5.991 0.0375 0.3703 0.6111 + 44VAL HB 4263 3.768 5.048 5.944 1.1876 -0.4321 -1.2646 + 44VAL CG1 4264 3.904 4.931 6.058 -0.0355 0.0619 0.5951 + 44VAL HG11 4265 3.981 4.895 5.987 -0.7819 -1.6468 0.6001 + 44VAL HG12 4266 3.900 4.849 6.133 3.3204 -1.5832 -0.7924 + 44VAL HG13 4267 3.923 5.033 6.097 -3.3833 1.1036 -0.1711 + 44VAL CG2 4268 3.758 4.832 5.894 0.3124 -0.0395 -0.1312 + 44VAL HG21 4269 3.652 4.802 5.877 0.1307 -0.0297 0.9026 + 44VAL HG22 4270 3.818 4.745 5.929 -1.1084 -1.5669 -1.3347 + 44VAL HG23 4271 3.802 4.858 5.796 -0.9992 1.0415 -0.4673 + 44VAL C 4272 3.688 5.047 6.208 0.8113 -0.0571 0.5949 + 44VAL O 4273 3.761 5.039 6.305 0.3805 0.5509 -0.1357 + 45LEU N 4274 3.633 5.170 6.171 0.4665 -0.1923 0.1405 + 45LEU HN 4275 3.584 5.175 6.085 0.2510 -3.4533 -0.0587 + 45LEU CA 4276 3.644 5.287 6.256 0.4893 -0.3361 0.5103 + 45LEU HA 4277 3.749 5.306 6.270 0.1129 1.3551 1.3403 + 45LEU CB 4278 3.585 5.410 6.188 -0.4847 0.3235 -0.3819 + 45LEU HB1 4279 3.475 5.398 6.178 -0.6971 2.1098 -0.5840 + 45LEU HB2 4280 3.627 5.398 6.085 -0.9783 -0.6967 -0.4744 + 45LEU CG 4281 3.610 5.551 6.240 0.1727 -0.1539 0.2198 + 45LEU HG 4282 3.600 5.549 6.351 0.5304 -0.9074 0.2434 + 45LEU CD1 4283 3.749 5.620 6.207 -0.0410 0.6151 -0.7325 + 45LEU HD11 4284 3.822 5.568 6.272 -2.6232 0.3440 2.1380 + 45LEU HD12 4285 3.748 5.730 6.225 1.8731 0.6959 -0.8889 + 45LEU HD13 4286 3.770 5.609 6.098 -0.1490 -1.6369 -0.5682 + 45LEU CD2 4287 3.498 5.638 6.202 -0.3334 -0.8957 -0.5008 + 45LEU HD21 4288 3.519 5.668 6.097 -1.6474 -1.0601 -0.8267 + 45LEU HD22 4289 3.497 5.735 6.256 0.9902 -1.1174 -0.0476 + 45LEU HD23 4290 3.395 5.597 6.206 -0.6887 -0.3136 -2.3132 + 45LEU C 4291 3.580 5.272 6.393 0.3517 -0.2448 0.2149 + 45LEU O 4292 3.649 5.293 6.490 0.1337 0.1408 -0.0784 + 46VAL N 4293 3.452 5.231 6.403 0.6171 0.5828 0.5959 + 46VAL HN 4294 3.407 5.221 6.315 1.4544 1.2279 0.0759 + 46VAL CA 4295 3.377 5.187 6.521 0.3627 0.5445 -0.1285 + 46VAL HA 4296 3.362 5.272 6.585 1.7362 1.3625 -0.8470 + 46VAL CB 4297 3.229 5.144 6.501 0.6364 0.3902 0.4849 + 46VAL HB 4298 3.224 5.069 6.419 -0.2797 2.2946 -1.2520 + 46VAL CG1 4299 3.166 5.087 6.634 0.0974 -0.1584 0.7732 + 46VAL HG11 4300 3.059 5.073 6.611 0.6542 -2.5743 -0.8053 + 46VAL HG12 4301 3.170 5.155 6.721 -0.3634 -0.4669 1.0345 + 46VAL HG13 4302 3.207 4.989 6.668 3.0774 -0.0617 -2.0051 + 46VAL CG2 4303 3.159 5.268 6.458 -0.1500 -0.2636 -0.3159 + 46VAL HG21 4304 3.048 5.261 6.450 -0.1840 -1.5227 0.8262 + 46VAL HG22 4305 3.190 5.289 6.353 0.7333 -0.1635 -0.0370 + 46VAL HG23 4306 3.189 5.356 6.518 -0.5339 0.5832 -1.3363 + 46VAL C 4307 3.449 5.088 6.604 -0.3774 0.0343 -0.0909 + 46VAL O 4308 3.454 5.105 6.724 -0.2775 0.0666 0.1966 + 47PHE N 4309 3.515 4.991 6.535 -0.3477 -0.1312 -0.5067 + 47PHE HN 4310 3.517 4.982 6.436 -0.7612 2.2094 -0.7705 + 47PHE CA 4311 3.599 4.894 6.596 0.4485 0.1810 0.2905 + 47PHE HA 4312 3.541 4.850 6.676 1.3335 -0.4505 0.6103 + 47PHE CB 4313 3.619 4.769 6.503 0.7604 -0.7159 0.2681 + 47PHE HB1 4314 3.663 4.810 6.410 1.0274 -1.0489 0.2470 + 47PHE HB2 4315 3.523 4.724 6.469 0.6372 0.0532 -0.4087 + 47PHE CG 4316 3.701 4.664 6.569 -0.2332 0.0948 -0.2044 + 47PHE CD1 4317 3.837 4.673 6.598 -0.3656 -0.5322 0.1146 + 47PHE HD1 4318 3.886 4.767 6.577 0.7884 -0.5135 2.4855 + 47PHE CE1 4319 3.914 4.566 6.649 -0.3503 0.4782 0.2694 + 47PHE HE1 4320 4.019 4.582 6.671 0.0769 0.9274 -1.8693 + 47PHE CZ 4321 3.854 4.444 6.669 -0.2975 0.5138 -0.1382 + 47PHE HZ 4322 3.909 4.366 6.720 -0.3252 0.1524 -0.6555 + 47PHE CD2 4323 3.645 4.536 6.590 0.9183 -0.3793 -0.0700 + 47PHE HD2 4324 3.542 4.512 6.569 0.9849 -1.9919 1.2586 + 47PHE CE2 4325 3.719 4.433 6.645 0.3859 -0.3946 -0.4706 + 47PHE HE2 4326 3.665 4.340 6.656 2.1025 -1.6973 -2.3708 + 47PHE C 4327 3.725 4.950 6.663 -0.3645 1.0850 0.0350 + 47PHE O 4328 3.743 4.943 6.785 0.2681 0.2597 -0.5712 + 48ALA N 4329 3.808 5.021 6.579 0.5553 0.3154 -0.1246 + 48ALA HN 4330 3.788 5.024 6.481 -0.0018 -0.8765 -0.0685 + 48ALA CA 4331 3.931 5.084 6.616 0.5784 1.0674 0.2009 + 48ALA HA 4332 3.987 4.994 6.637 -3.6386 -1.9204 -0.0161 + 48ALA CB 4333 3.995 5.157 6.501 -0.0936 -0.0802 -0.3922 + 48ALA HB1 4334 4.083 5.216 6.534 -0.1479 -0.1719 -0.0781 + 48ALA HB2 4335 3.924 5.223 6.448 0.4223 1.3281 0.6067 + 48ALA HB3 4336 4.034 5.078 6.434 1.9840 -2.4722 3.2689 + 48ALA C 4337 3.921 5.179 6.731 -0.5656 -0.8474 0.0230 + 48ALA O 4338 3.999 5.167 6.822 0.1237 0.5675 0.0162 + 49LEU N 4339 3.830 5.269 6.728 0.8130 -0.2090 -0.0751 + 49LEU HN 4340 3.757 5.251 6.664 0.8652 -2.0527 0.3313 + 49LEU CA 4341 3.814 5.372 6.827 -0.2030 -0.2413 0.1021 + 49LEU HA 4342 3.909 5.409 6.861 -0.0815 -0.8823 0.4663 + 49LEU CB 4343 3.734 5.491 6.771 -0.5527 0.4254 0.2313 + 49LEU HB1 4344 3.726 5.568 6.851 -1.3409 1.9141 -1.2254 + 49LEU HB2 4345 3.633 5.450 6.747 -0.1992 0.7560 -2.0191 + 49LEU CG 4346 3.785 5.561 6.646 -0.4426 0.0946 0.4002 + 49LEU HG 4347 3.804 5.499 6.556 -0.1585 0.9186 -0.1191 + 49LEU CD1 4348 3.680 5.658 6.595 0.7194 0.2385 -0.6255 + 49LEU HD11 4349 3.588 5.600 6.571 0.9023 -0.2837 -0.1057 + 49LEU HD12 4350 3.722 5.711 6.507 1.2013 1.1795 0.1544 + 49LEU HD13 4351 3.651 5.735 6.670 -2.1515 -1.7152 0.4565 + 49LEU CD2 4352 3.916 5.634 6.679 1.1847 0.6397 0.1094 + 49LEU HD21 4353 3.887 5.694 6.768 0.8512 0.1290 0.3545 + 49LEU HD22 4354 3.956 5.682 6.588 3.9825 -0.8677 0.4413 + 49LEU HD23 4355 3.996 5.567 6.718 1.1789 0.4389 -0.2225 + 49LEU C 4356 3.756 5.323 6.954 0.1004 -0.7172 -0.7154 + 49LEU O 4357 3.794 5.373 7.061 0.0270 0.5614 0.2473 + 50ASP N 4358 3.668 5.218 6.957 0.3418 0.1135 -0.1752 + 50ASP HN 4359 3.638 5.171 6.874 -1.5044 1.4927 -0.3651 + 50ASP CA 4360 3.631 5.152 7.084 -0.4966 -0.6697 -0.0753 + 50ASP HA 4361 3.613 5.225 7.162 -1.1615 -0.5292 -0.3550 + 50ASP CB 4362 3.499 5.073 7.064 -0.2270 -0.0737 0.6531 + 50ASP HB1 4363 3.480 4.995 7.140 -4.5219 -1.7003 -1.7230 + 50ASP HB2 4364 3.500 5.022 6.965 -0.9680 -1.1878 1.2044 + 50ASP CG 4365 3.376 5.163 7.064 -0.2939 0.0596 0.2328 + 50ASP OD1 4366 3.269 5.117 7.035 0.0360 -0.2473 0.2290 + 50ASP OD2 4367 3.392 5.279 7.119 -0.0794 -0.0368 -0.4241 + 50ASP C 4368 3.742 5.055 7.131 0.6902 -0.2307 0.4228 + 50ASP O 4369 3.762 5.030 7.248 -0.1130 -0.3489 0.4830 + 51THR N 4370 3.827 5.000 7.038 0.4301 -0.0102 0.0064 + 51THR HN 4371 3.813 5.015 6.940 0.4801 -2.0870 -0.3684 + 51THR CA 4372 3.929 4.902 7.075 0.2132 0.1367 0.0371 + 51THR HA 4373 3.881 4.826 7.135 0.9846 0.8512 1.6290 + 51THR CB 4374 3.988 4.830 6.964 0.1195 -0.6791 0.1221 + 51THR HB 4375 4.023 4.900 6.885 1.9778 0.2090 1.6516 + 51THR OG1 4376 3.899 4.734 6.909 -0.2321 -0.3190 0.1718 + 51THR HG1 4377 3.833 4.782 6.857 -2.9057 -1.9409 1.7983 + 51THR CG2 4378 4.107 4.746 7.009 -0.6550 0.0534 0.0195 + 51THR HG21 4379 4.086 4.682 7.097 -0.1513 -1.0051 -0.6119 + 51THR HG22 4380 4.192 4.808 7.043 0.4410 -2.3426 1.8732 + 51THR HG23 4381 4.148 4.689 6.923 0.1187 1.0622 -0.2987 + 51THR C 4382 4.033 4.966 7.163 0.6673 0.3840 -0.3579 + 51THR O 4383 4.075 4.910 7.265 -0.6702 -0.2870 -0.3013 + 52ILE N 4384 4.071 5.094 7.133 0.1334 -0.5013 -0.2701 + 52ILE HN 4385 4.038 5.134 7.048 0.4991 0.1464 -0.1135 + 52ILE CA 4386 4.170 5.162 7.205 -0.2147 -0.8546 -0.3873 + 52ILE HA 4387 4.242 5.084 7.222 -0.9092 -1.5733 -0.6565 + 52ILE CB 4388 4.236 5.279 7.136 0.5192 0.0918 0.2023 + 52ILE HB 4389 4.317 5.319 7.201 -0.7452 2.3315 0.5068 + 52ILE CG2 4390 4.301 5.226 7.012 -0.1738 -0.0220 0.1417 + 52ILE HG21 4391 4.324 5.313 6.947 -2.3686 0.7904 0.3428 + 52ILE HG22 4392 4.229 5.159 6.959 0.4879 -2.2109 1.8549 + 52ILE HG23 4393 4.394 5.166 7.024 0.2154 0.4946 -0.2862 + 52ILE CG1 4394 4.133 5.394 7.115 -0.1143 0.1014 0.0222 + 52ILE HG11 4395 4.089 5.417 7.215 3.2232 -0.2264 1.6975 + 52ILE HG12 4396 4.061 5.349 7.043 0.9863 0.0567 -1.0837 + 52ILE CD 4397 4.199 5.525 7.058 0.8432 -0.4650 -0.4946 + 52ILE HD1 4398 4.251 5.507 6.962 -1.5487 -0.7064 -1.8272 + 52ILE HD2 4399 4.274 5.569 7.127 -0.1955 -1.2488 1.2018 + 52ILE HD3 4400 4.113 5.595 7.052 1.3188 0.7170 3.5627 + 52ILE C 4401 4.128 5.196 7.346 -0.0603 0.5109 0.0867 + 52ILE O 4402 4.203 5.202 7.444 -0.2554 -0.7595 0.0560 + 53VAL N 4403 4.001 5.222 7.362 -0.1899 -0.2453 -0.5415 + 53VAL HN 4404 3.944 5.226 7.281 0.2184 -0.2532 -0.8359 + 53VAL CA 4405 3.956 5.255 7.501 -0.0414 -0.6303 -0.0581 + 53VAL HA 4406 4.026 5.326 7.542 -0.0513 -0.1676 -0.8226 + 53VAL CB 4407 3.819 5.325 7.491 0.8539 -0.0094 -0.1346 + 53VAL HB 4408 3.745 5.257 7.443 2.6700 -0.9246 -1.7740 + 53VAL CG1 4409 3.764 5.374 7.621 -0.0252 0.3727 -0.4006 + 53VAL HG11 4410 3.666 5.418 7.595 -0.4983 -1.1404 -1.3144 + 53VAL HG12 4411 3.825 5.453 7.670 1.5169 -0.8862 -0.1777 + 53VAL HG13 4412 3.740 5.287 7.686 1.5320 -0.4333 -0.8275 + 53VAL CG2 4413 3.834 5.436 7.392 0.4888 0.4575 -0.5592 + 53VAL HG21 4414 3.734 5.483 7.385 0.5044 1.6958 3.9906 + 53VAL HG22 4415 3.859 5.404 7.289 0.5409 0.5168 -0.5649 + 53VAL HG23 4416 3.906 5.509 7.436 -0.3076 0.4100 0.8936 + 53VAL C 4417 3.945 5.135 7.593 0.3509 -0.5321 -0.2580 + 53VAL O 4418 3.999 5.138 7.706 -0.1929 0.0472 -0.2518 + 54ILE N 4419 3.891 5.021 7.550 -0.4404 0.4315 -0.1405 + 54ILE HN 4420 3.842 5.017 7.463 -0.7967 -1.3984 0.1156 + 54ILE CA 4421 3.885 4.900 7.628 -0.1547 0.1125 -0.1001 + 54ILE HA 4422 3.840 4.915 7.725 -0.4144 -2.3611 0.2129 + 54ILE CB 4423 3.807 4.796 7.546 0.5761 1.2599 -0.3814 + 54ILE HB 4424 3.825 4.791 7.437 -3.4242 -2.7892 -1.1775 + 54ILE CG2 4425 3.840 4.644 7.588 0.3653 -0.9236 -0.2254 + 54ILE HG21 4426 3.761 4.572 7.558 -1.0671 0.5222 -0.0525 + 54ILE HG22 4427 3.853 4.633 7.698 0.2797 -1.9465 -0.3015 + 54ILE HG23 4428 3.938 4.614 7.546 0.4718 -0.3083 -0.4275 + 54ILE CG1 4429 3.658 4.825 7.564 -0.2230 0.0200 0.1122 + 54ILE HG11 4430 3.639 4.928 7.600 -0.1902 -0.3532 1.2275 + 54ILE HG12 4431 3.622 4.757 7.644 0.1668 -1.0378 -0.5891 + 54ILE CD 4432 3.572 4.801 7.435 -0.7106 0.1949 0.4376 + 54ILE HD1 4433 3.581 4.698 7.394 1.6376 0.1238 1.0390 + 54ILE HD2 4434 3.595 4.870 7.351 0.4190 1.6787 1.9255 + 54ILE HD3 4435 3.464 4.817 7.456 -0.5290 2.0055 0.1260 + 54ILE C 4436 4.031 4.851 7.658 -0.0117 -0.2395 -0.4947 + 54ILE O 4437 4.054 4.796 7.767 -0.3878 -0.9080 -0.6486 + 55SER N 4438 4.124 4.874 7.561 -0.5280 0.4088 0.3530 + 55SER HN 4439 4.099 4.908 7.471 1.8397 -2.2877 -1.5111 + 55SER CA 4440 4.263 4.844 7.576 -0.8457 -0.2966 0.1641 + 55SER HA 4441 4.274 4.744 7.615 3.2200 -0.2556 -0.4190 + 55SER CB 4442 4.330 4.839 7.435 0.2826 0.1200 -0.0306 + 55SER HB1 4443 4.289 4.915 7.365 1.4609 0.2244 -0.6225 + 55SER HB2 4444 4.308 4.740 7.389 -0.0731 0.6724 -1.0837 + 55SER OG 4445 4.470 4.837 7.446 -0.0171 -0.1326 0.4422 + 55SER HG1 4446 4.500 4.928 7.452 -0.1875 0.1833 -2.4335 + 55SER C 4447 4.344 4.937 7.674 0.0899 0.8935 0.3005 + 55SER O 4448 4.452 4.899 7.723 0.1586 -0.0355 0.6934 + 56THR N 4449 4.294 5.055 7.700 0.6903 0.2710 -0.2156 + 56THR HN 4450 4.206 5.081 7.659 0.9090 1.5717 0.0949 + 56THR CA 4451 4.337 5.135 7.811 -0.4649 -0.2706 -0.0288 + 56THR HA 4452 4.437 5.103 7.837 -0.4577 -0.0279 0.2535 + 56THR CB 4453 4.330 5.287 7.790 0.6117 0.3993 -0.4569 + 56THR HB 4454 4.222 5.311 7.799 -0.9365 -4.2195 -2.9454 + 56THR OG1 4455 4.371 5.308 7.654 0.3169 0.1614 0.1585 + 56THR HG1 4456 4.316 5.259 7.593 0.5312 -0.6811 0.6303 + 56THR CG2 4457 4.415 5.356 7.886 -0.5354 0.5733 -0.5759 + 56THR HG21 4458 4.374 5.351 7.989 -0.6663 0.7987 -0.6150 + 56THR HG22 4459 4.432 5.461 7.853 -0.5617 1.3035 1.6008 + 56THR HG23 4460 4.515 5.308 7.880 -0.7653 -0.3305 1.8335 + 56THR C 4461 4.256 5.100 7.936 -0.5793 -0.2659 -0.6775 + 56THR O 4462 4.303 5.127 8.048 0.1299 -0.5101 -0.4096 + 57ILE N 4463 4.133 5.043 7.935 -0.0712 -0.5881 -0.2116 + 57ILE HN 4464 4.083 5.041 7.849 0.8576 -0.0693 -0.7904 + 57ILE CA 4465 4.062 4.977 8.049 0.1157 -0.0073 -0.7904 + 57ILE HA 4466 4.061 5.054 8.124 -1.9923 0.1749 -0.9463 + 57ILE CB 4467 3.919 4.943 8.009 0.5486 -1.2997 -0.0538 + 57ILE HB 4468 3.921 4.876 7.920 2.8390 1.5484 -2.3691 + 57ILE CG2 4469 3.857 4.860 8.118 0.2641 -0.2993 0.4690 + 57ILE HG21 4470 3.867 4.899 8.222 0.0373 -1.6090 1.0010 + 57ILE HG22 4471 3.897 4.757 8.108 -0.5180 -0.5609 -0.0198 + 57ILE HG23 4472 3.748 4.844 8.103 0.4363 -1.5128 0.4390 + 57ILE CG1 4473 3.828 5.067 7.987 0.0951 -1.1929 -0.0548 + 57ILE HG11 4474 3.867 5.143 7.917 0.5923 0.3868 1.8448 + 57ILE HG12 4475 3.817 5.127 8.080 1.6217 1.0561 -1.2528 + 57ILE CD 4476 3.690 5.024 7.933 0.2916 -0.4124 0.1478 + 57ILE HD1 4477 3.624 4.999 8.019 0.5599 0.5302 0.6513 + 57ILE HD2 4478 3.687 4.944 7.857 -0.2215 0.1831 -0.4776 + 57ILE HD3 4479 3.649 5.120 7.894 2.4785 0.5068 -0.0382 + 57ILE C 4480 4.142 4.869 8.115 -0.3330 -0.1827 -0.0132 + 57ILE O 4481 4.149 4.853 8.239 -0.0918 -0.6360 -0.0448 + 58GLN N 4482 4.203 4.781 8.031 -0.1137 0.4948 0.2651 + 58GLN HN 4483 4.181 4.778 7.934 -0.1467 3.1245 0.1418 + 58GLN CA 4484 4.290 4.668 8.075 0.2841 -0.7639 0.2002 + 58GLN HA 4485 4.249 4.644 8.172 -0.0218 -0.9363 0.0309 + 58GLN CB 4486 4.257 4.548 7.989 0.1707 -0.1246 -0.1362 + 58GLN HB1 4487 4.327 4.471 8.028 0.5021 1.6808 3.1998 + 58GLN HB2 4488 4.283 4.570 7.883 0.1843 -0.8449 -0.2896 + 58GLN CG 4489 4.114 4.490 7.988 0.0516 0.4574 -0.0506 + 58GLN HG1 4490 4.095 4.409 7.914 1.4754 0.6137 -0.6110 + 58GLN HG2 4491 4.039 4.569 7.965 -0.1498 0.8824 1.8893 + 58GLN CD 4492 4.075 4.440 8.136 0.3012 -0.5546 0.4213 + 58GLN OE1 4493 4.020 4.523 8.208 0.0858 0.2228 -0.3890 + 58GLN NE2 4494 4.119 4.321 8.174 0.2240 -0.4900 0.0831 + 58GLN HE21 4495 4.073 4.283 8.254 1.3700 -0.0397 0.9938 + 58GLN HE22 4496 4.159 4.261 8.105 -0.4436 -0.6811 -0.1416 + 58GLN C 4497 4.438 4.704 8.075 -0.3067 0.0712 0.2911 + 58GLN O 4498 4.527 4.619 8.084 -0.8222 -0.0413 0.3543 + 59THR N 4499 4.470 4.839 8.066 0.2301 0.4118 0.4011 + 59THR HN 4500 4.398 4.908 8.074 -0.4290 -0.2669 0.4540 + 59THR CA 4501 4.605 4.892 8.043 0.5895 -0.9989 -0.5940 + 59THR HA 4502 4.576 4.972 7.976 2.1570 2.7304 2.7845 + 59THR CB 4503 4.670 4.974 8.162 -0.8513 -0.1855 -0.8104 + 59THR HB 4504 4.717 4.904 8.234 -0.4879 -1.6537 -2.3974 + 59THR OG1 4505 4.570 5.050 8.236 0.1018 0.2385 0.2290 + 59THR HG1 4506 4.499 4.992 8.265 0.9027 -0.3782 1.0249 + 59THR CG2 4507 4.748 5.088 8.090 -0.1825 0.4802 0.5238 + 59THR HG21 4508 4.831 5.055 8.023 1.7289 1.1513 2.4357 + 59THR HG22 4509 4.806 5.159 8.153 0.2802 1.9961 -1.4948 + 59THR HG23 4510 4.687 5.158 8.030 -1.0513 -1.1479 -0.5760 + 59THR C 4511 4.709 4.814 7.969 -1.0790 0.7466 0.0213 + 59THR O 4512 4.819 4.794 8.022 -0.0582 -0.4203 0.2390 + 60GLY N 4513 4.677 4.783 7.846 -0.2564 -0.3284 0.4003 + 60GLY HN 4514 4.587 4.816 7.819 -0.3886 -0.5250 0.5914 + 60GLY CA 4515 4.769 4.720 7.750 0.2853 -0.3619 -0.2002 + 60GLY HA1 4516 4.705 4.660 7.687 -2.7805 1.9830 0.4334 + 60GLY HA2 4517 4.852 4.672 7.801 -0.6565 -1.8411 0.0163 + 60GLY C 4518 4.822 4.832 7.667 0.5658 0.4696 -0.6124 + 60GLY O 4519 4.936 4.833 7.637 -0.1045 0.5668 -0.0184 + 61THR N 4520 4.745 4.939 7.644 0.2947 -0.1430 0.0280 + 61THR HN 4521 4.650 4.942 7.673 -0.0264 -0.6073 -0.9570 + 61THR CA 4522 4.783 5.056 7.581 -0.6359 0.3682 -0.2125 + 61THR HA 4523 4.885 5.044 7.549 -0.4096 2.0477 -0.2326 + 61THR CB 4524 4.711 5.091 7.447 0.3323 0.5281 -0.4581 + 61THR HB 4525 4.757 5.187 7.416 -0.2978 0.9117 -0.2376 + 61THR OG1 4526 4.566 5.106 7.461 -0.1384 0.4644 0.1153 + 61THR HG1 4527 4.555 5.169 7.533 0.5355 -1.0244 1.5802 + 61THR CG2 4528 4.736 4.987 7.336 -1.0898 0.5660 0.5743 + 61THR HG21 4529 4.724 4.880 7.363 2.4001 0.2197 1.2811 + 61THR HG22 4530 4.846 4.990 7.322 -0.7209 0.5960 3.0325 + 61THR HG23 4531 4.677 5.020 7.248 -1.1805 0.8458 0.7389 + 61THR C 4532 4.769 5.176 7.669 -0.4741 0.4266 -0.1540 + 61THR O 4533 4.677 5.185 7.749 -0.4260 -0.4917 0.1245 + 62ASN N 4534 4.865 5.270 7.659 0.1813 0.1970 0.1766 + 62ASN HN 4535 4.925 5.241 7.585 0.3928 0.7717 0.1153 + 62ASN CA 4536 4.874 5.395 7.730 -0.3319 0.0783 0.0216 + 62ASN HA 4537 4.776 5.423 7.765 -0.4049 0.3005 -0.3576 + 62ASN CB 4538 4.970 5.371 7.857 -0.8900 -0.6056 -0.1023 + 62ASN HB1 4539 5.068 5.320 7.844 0.3511 1.7178 -0.4330 + 62ASN HB2 4540 4.912 5.299 7.920 -0.2000 -1.3549 -0.3008 + 62ASN CG 4541 4.983 5.495 7.945 -0.5935 -0.1480 -0.5694 + 62ASN OD1 4542 4.897 5.580 7.952 0.2987 -0.0800 0.3120 + 62ASN ND2 4543 5.092 5.510 8.022 0.3481 0.5369 -0.2581 + 62ASN HD21 4544 5.093 5.590 8.082 1.2887 1.7649 -1.8446 + 62ASN HD22 4545 5.155 5.433 8.030 0.3932 0.6202 0.1965 + 62ASN C 4546 4.941 5.485 7.621 0.0160 0.3569 -0.8569 + 62ASN O 4547 5.062 5.486 7.603 0.1849 -0.8135 0.1951 + 63MET N 4548 4.859 5.556 7.541 0.0373 0.1242 0.2431 + 63MET HN 4549 4.763 5.574 7.559 -0.0572 -0.9847 0.8830 + 63MET CA 4550 4.915 5.607 7.412 0.0889 0.1037 0.3156 + 63MET HA 4551 4.954 5.524 7.356 1.1679 0.1235 0.9969 + 63MET CB 4552 4.808 5.669 7.324 -0.1692 -0.7011 -0.1368 + 63MET HB1 4553 4.842 5.709 7.226 0.0651 2.1509 1.0080 + 63MET HB2 4554 4.755 5.752 7.375 2.2638 0.6257 0.3579 + 63MET CG 4555 4.708 5.557 7.277 -0.0638 -0.2836 0.0091 + 63MET HG1 4556 4.627 5.611 7.223 -0.1878 -0.5990 -0.1231 + 63MET HG2 4557 4.651 5.518 7.365 1.2461 2.3747 2.2098 + 63MET SD 4558 4.776 5.430 7.168 0.0178 0.0714 0.1896 + 63MET CE 4559 4.634 5.324 7.157 -0.1932 0.6868 0.7660 + 63MET HE1 4560 4.645 5.241 7.084 -3.0066 -0.2857 1.3050 + 63MET HE2 4561 4.548 5.386 7.126 -0.2020 0.0869 -0.4849 + 63MET HE3 4562 4.611 5.274 7.253 1.1310 0.6645 1.0919 + 63MET C 4563 5.037 5.706 7.415 0.1564 -0.3266 -0.9349 + 63MET O 4564 5.130 5.685 7.336 0.7203 -0.2072 0.0478 + 64PRO N 4565 5.050 5.810 7.512 0.3277 0.4458 -0.3399 + 64PRO CD 4566 5.173 5.894 7.519 -0.4489 0.1704 0.0824 + 64PRO HD1 4567 5.175 5.966 7.434 1.0173 1.8153 1.4232 + 64PRO HD2 4568 5.264 5.832 7.507 -0.2726 0.8110 -2.4536 + 64PRO CA 4569 4.961 5.851 7.626 -0.5174 0.0684 0.3309 + 64PRO HA 4570 4.893 5.770 7.650 -1.0626 -0.2154 -1.8734 + 64PRO CB 4571 5.059 5.883 7.734 -0.0745 0.6124 -0.0183 + 64PRO HB1 4572 5.117 5.798 7.776 -1.4054 -1.2264 -1.7082 + 64PRO HB2 4573 5.021 5.934 7.825 1.3159 0.8830 0.4277 + 64PRO CG 4574 5.158 5.970 7.654 -0.2287 0.6799 -0.8206 + 64PRO HG1 4575 5.116 6.072 7.643 -1.1842 0.6884 2.0539 + 64PRO HG2 4576 5.258 5.966 7.702 -1.1338 0.4052 1.1535 + 64PRO C 4577 4.878 5.964 7.562 0.2750 0.3385 -0.4380 + 64PRO O 4578 4.869 5.976 7.440 0.3757 0.0626 0.0251 + 65ASN N 4579 4.819 6.052 7.644 0.0533 -0.8515 -0.2378 + 65ASN HN 4580 4.829 6.039 7.742 1.8610 -0.3095 -0.3218 + 65ASN CA 4581 4.722 6.163 7.609 0.9562 -0.0717 0.0554 + 65ASN HA 4582 4.634 6.124 7.559 -0.4928 0.5025 2.0440 + 65ASN CB 4583 4.664 6.226 7.745 0.5718 0.5673 0.5576 + 65ASN HB1 4584 4.619 6.143 7.802 -0.5113 0.3394 -0.5866 + 65ASN HB2 4585 4.581 6.292 7.713 -0.2309 -1.3825 -1.7036 + 65ASN CG 4586 4.769 6.296 7.829 -0.5328 0.4168 0.3550 + 65ASN OD1 4587 4.888 6.287 7.801 -0.2719 0.0566 -0.2965 + 65ASN ND2 4588 4.724 6.370 7.928 -0.3224 -0.8580 -0.4005 + 65ASN HD21 4589 4.779 6.390 8.009 -3.3734 -0.3346 1.7340 + 65ASN HD22 4590 4.631 6.407 7.936 1.1627 3.7648 -1.2943 + 65ASN C 4591 4.790 6.266 7.512 -0.5008 0.4758 -0.4072 + 65ASN O 4592 4.712 6.299 7.416 0.0416 -0.2241 0.1711 + 66LEU N 4593 4.921 6.294 7.521 -0.0203 0.3859 -0.5251 + 66LEU HN 4594 4.956 6.262 7.608 -1.3524 -1.0106 -0.4582 + 66LEU CA 4595 4.996 6.389 7.436 0.2627 1.0484 -0.1986 + 66LEU HA 4596 4.931 6.475 7.439 -2.1067 -0.6641 0.3822 + 66LEU CB 4597 5.138 6.396 7.489 -0.5405 0.2688 -0.7053 + 66LEU HB1 4598 5.191 6.478 7.435 -0.5035 -0.3705 -1.6665 + 66LEU HB2 4599 5.185 6.298 7.467 -0.6092 -0.3658 1.6565 + 66LEU CG 4600 5.155 6.415 7.642 -0.7790 -0.1681 0.4382 + 66LEU HG 4601 5.116 6.335 7.708 1.6010 0.4054 2.7333 + 66LEU CD1 4602 5.304 6.417 7.680 -0.3846 -0.9189 -0.8520 + 66LEU HD11 4603 5.325 6.464 7.778 0.3132 3.2058 -2.7635 + 66LEU HD12 4604 5.360 6.493 7.622 -1.8938 0.1811 -0.9390 + 66LEU HD13 4605 5.356 6.320 7.666 -0.4909 -0.8963 -1.4410 + 66LEU CD2 4606 5.093 6.543 7.699 0.2826 0.2477 -0.3529 + 66LEU HD21 4607 5.143 6.632 7.655 -0.8314 0.5924 -0.9640 + 66LEU HD22 4608 5.097 6.534 7.810 0.5234 0.3927 -0.3496 + 66LEU HD23 4609 4.984 6.550 7.678 0.0632 -0.1071 0.6051 + 66LEU C 4610 4.998 6.354 7.288 0.1540 -0.4055 -0.0342 + 66LEU O 4611 5.011 6.447 7.211 0.1694 0.5336 0.0216 + 67ILE N 4612 4.986 6.227 7.236 0.0609 0.9670 0.0225 + 67ILE HN 4613 4.968 6.148 7.294 -2.1012 1.8424 0.6454 + 67ILE CA 4614 4.998 6.193 7.093 -0.2680 -0.7008 0.1449 + 67ILE HA 4615 5.029 6.282 7.041 -0.9792 -0.0463 0.8240 + 67ILE CB 4616 5.106 6.085 7.060 0.1428 -0.3240 -0.7984 + 67ILE HB 4617 5.200 6.130 7.099 -0.6651 1.0246 -0.3520 + 67ILE CG2 4618 5.074 5.959 7.133 0.3322 0.0923 0.5200 + 67ILE HG21 4619 4.982 5.911 7.094 -0.4861 0.9104 1.4030 + 67ILE HG22 4620 5.046 5.984 7.238 -3.5702 3.2393 -1.0259 + 67ILE HG23 4621 5.153 5.881 7.133 -1.5459 -1.9251 -1.1492 + 67ILE CG1 4622 5.135 6.063 6.906 0.0349 0.1750 -0.0715 + 67ILE HG11 4623 5.048 6.023 6.849 0.7913 -1.9384 0.1420 + 67ILE HG12 4624 5.216 5.988 6.920 0.0249 0.4835 1.9806 + 67ILE CD 4625 5.189 6.180 6.826 -0.6295 -0.2823 -0.3261 + 67ILE HD1 4626 5.116 6.261 6.807 0.2179 -0.1620 -3.7391 + 67ILE HD2 4627 5.249 6.146 6.738 0.3268 0.4982 0.0154 + 67ILE HD3 4628 5.261 6.219 6.900 -0.3824 -1.3751 0.0193 + 67ILE C 4629 4.856 6.154 7.045 -0.1585 0.4616 0.8081 + 67ILE O 4630 4.834 6.109 6.930 -0.4699 -0.1790 -0.6329 + 68LEU N 4631 4.753 6.184 7.124 -0.1251 0.0549 -0.5736 + 68LEU HN 4632 4.766 6.232 7.211 -2.9893 -0.5011 0.2744 + 68LEU CA 4633 4.625 6.133 7.096 0.3476 0.2614 -0.2285 + 68LEU HA 4634 4.628 6.025 7.088 1.0765 0.2802 -0.2607 + 68LEU CB 4635 4.549 6.145 7.232 0.4144 0.2321 0.4056 + 68LEU HB1 4636 4.549 6.255 7.247 1.0080 0.5055 -1.3767 + 68LEU HB2 4637 4.596 6.081 7.310 -3.9395 -1.3544 2.0983 + 68LEU CG 4638 4.407 6.079 7.223 0.0441 0.0109 -0.1097 + 68LEU HG 4639 4.349 6.118 7.136 -3.4020 -1.3372 1.3870 + 68LEU CD1 4640 4.398 5.923 7.211 -0.9554 0.2045 -0.2514 + 68LEU HD11 4641 4.294 5.885 7.198 -0.8955 0.8607 -3.3559 + 68LEU HD12 4642 4.452 5.868 7.291 -1.2264 -0.3709 -0.4602 + 68LEU HD13 4643 4.452 5.889 7.120 0.8004 -5.0469 2.3708 + 68LEU CD2 4644 4.336 6.119 7.351 0.1709 0.4700 -0.0718 + 68LEU HD21 4645 4.237 6.071 7.367 1.0225 -1.0496 0.8776 + 68LEU HD22 4646 4.329 6.228 7.370 0.4544 0.4556 0.1215 + 68LEU HD23 4647 4.387 6.077 7.440 -0.9092 0.5071 0.5923 + 68LEU C 4648 4.549 6.188 6.973 -0.5393 0.4773 -0.7821 + 68LEU O 4649 4.485 6.119 6.895 -0.3074 -0.9521 -0.7679 + 69SER N 4650 4.566 6.320 6.940 0.0409 -0.1728 0.5843 + 69SER HN 4651 4.627 6.385 6.986 1.0995 -0.7769 0.0652 + 69SER CA 4652 4.497 6.374 6.818 0.1810 0.3227 -0.5096 + 69SER HA 4653 4.394 6.340 6.824 0.9286 -1.8907 3.2818 + 69SER CB 4654 4.477 6.524 6.828 -0.4095 0.0244 -0.0672 + 69SER HB1 4655 4.425 6.551 6.923 -0.1225 0.9874 -0.1739 + 69SER HB2 4656 4.414 6.565 6.747 -0.6384 0.5079 0.3526 + 69SER OG 4657 4.604 6.596 6.839 0.1919 0.2071 -0.8484 + 69SER HG1 4658 4.627 6.589 6.932 0.0150 -0.6489 -0.8576 + 69SER C 4659 4.554 6.322 6.687 0.6427 -0.6801 0.4145 + 69SER O 4660 4.485 6.318 6.582 0.4426 0.2559 -0.3314 + 70THR N 4661 4.682 6.299 6.679 0.4004 -0.2814 -0.1281 + 70THR HN 4662 4.740 6.326 6.756 1.1404 -0.4710 -0.6106 + 70THR CA 4663 4.752 6.244 6.564 0.0015 0.2396 0.3673 + 70THR HA 4664 4.727 6.296 6.473 0.7502 0.3359 0.2100 + 70THR CB 4665 4.909 6.256 6.573 -0.8911 0.1587 0.0942 + 70THR HB 4666 4.948 6.195 6.657 -1.1158 -1.7194 -1.0938 + 70THR OG1 4667 4.942 6.390 6.605 -0.2077 0.1200 -0.1720 + 70THR HG1 4668 4.901 6.443 6.537 -0.7721 -0.0336 0.0433 + 70THR CG2 4669 4.980 6.210 6.446 0.2500 0.2165 0.1767 + 70THR HG21 4670 4.932 6.251 6.355 1.7683 -3.1001 -2.3353 + 70THR HG22 4671 4.974 6.099 6.453 -0.8214 0.2725 0.3639 + 70THR HG23 4672 5.082 6.254 6.452 -0.1927 1.4104 -0.8310 + 70THR C 4673 4.720 6.104 6.540 0.3650 0.2175 0.5694 + 70THR O 4674 4.699 6.057 6.426 -0.6321 0.6562 0.0530 + 71LEU N 4675 4.700 6.027 6.650 -0.6764 -0.1982 0.3379 + 71LEU HN 4676 4.717 6.067 6.740 -0.6134 -1.0420 0.7087 + 71LEU CA 4677 4.656 5.890 6.643 0.4438 -0.2587 -0.1519 + 71LEU HA 4678 4.717 5.825 6.582 -1.1151 -2.2065 0.2690 + 71LEU CB 4679 4.661 5.823 6.785 0.0195 -0.0818 -0.0210 + 71LEU HB1 4680 4.582 5.883 6.835 0.6860 0.1388 0.7714 + 71LEU HB2 4681 4.754 5.824 6.846 0.8605 -0.4526 -1.2590 + 71LEU CG 4682 4.600 5.685 6.796 0.1750 -0.2195 -0.8130 + 71LEU HG 4683 4.520 5.677 6.720 1.3863 -0.7749 -2.0784 + 71LEU CD1 4684 4.704 5.572 6.762 -0.1677 0.4355 0.3295 + 71LEU HD11 4685 4.742 5.587 6.659 1.0858 1.3054 0.8950 + 71LEU HD12 4686 4.647 5.477 6.755 1.9142 -0.9622 1.5614 + 71LEU HD13 4687 4.795 5.580 6.825 0.0567 1.8522 -0.1461 + 71LEU CD2 4688 4.551 5.661 6.942 -1.3471 0.0292 -0.1348 + 71LEU HD21 4689 4.479 5.738 6.978 -0.0456 1.0487 0.3731 + 71LEU HD22 4690 4.634 5.683 7.012 -1.1283 0.2612 -0.4602 + 71LEU HD23 4691 4.524 5.555 6.961 -2.8064 0.2657 -0.7393 + 71LEU C 4692 4.517 5.876 6.572 0.3841 -0.3838 0.0060 + 71LEU O 4693 4.497 5.796 6.483 0.2093 0.0167 -0.0875 + 72VAL N 4694 4.418 5.963 6.613 0.0904 -0.0275 -0.1239 + 72VAL HN 4695 4.441 6.025 6.687 0.9525 -2.0336 1.3772 + 72VAL CA 4696 4.287 5.975 6.545 0.0304 -0.4843 -0.0844 + 72VAL HA 4697 4.247 5.875 6.536 -1.3526 -0.3909 3.4341 + 72VAL CB 4698 4.204 6.056 6.634 -0.3864 0.0017 -0.8194 + 72VAL HB 4699 4.248 6.150 6.674 -1.6669 0.9116 -1.4836 + 72VAL CG1 4700 4.067 6.100 6.572 0.0141 -0.3072 -0.3837 + 72VAL HG11 4701 4.083 6.180 6.496 -2.1743 1.6826 1.0890 + 72VAL HG12 4702 4.005 6.142 6.654 1.3785 -0.9730 1.0413 + 72VAL HG13 4703 4.007 6.017 6.529 1.2033 -1.0337 -0.6593 + 72VAL CG2 4704 4.167 5.970 6.761 0.7021 -0.7219 0.5298 + 72VAL HG21 4705 4.259 5.942 6.817 1.8976 -0.8891 -1.4180 + 72VAL HG22 4706 4.117 5.877 6.725 -2.8238 0.6741 1.4706 + 72VAL HG23 4707 4.098 6.026 6.827 -1.0883 -2.3499 0.1348 + 72VAL C 4708 4.285 6.018 6.403 -0.6127 0.2136 0.3235 + 72VAL O 4709 4.220 5.964 6.317 0.3126 0.1499 -0.1591 + 73ALA N 4710 4.378 6.113 6.375 0.1503 0.2714 -0.0017 + 73ALA HN 4711 4.421 6.161 6.451 -0.0192 -1.9541 1.6148 + 73ALA CA 4712 4.408 6.149 6.243 -0.4808 0.8820 -0.8362 + 73ALA HA 4713 4.312 6.175 6.200 -0.9293 2.4845 0.9861 + 73ALA CB 4714 4.513 6.261 6.245 -0.3657 -0.0562 -0.4626 + 73ALA HB1 4715 4.515 6.311 6.146 1.6473 -0.5069 -0.6928 + 73ALA HB2 4716 4.612 6.222 6.275 -0.3910 0.6285 0.5668 + 73ALA HB3 4717 4.478 6.337 6.319 -1.2304 1.1632 -2.0649 + 73ALA C 4718 4.460 6.036 6.155 -0.3924 -0.5472 -0.3943 + 73ALA O 4719 4.418 6.018 6.042 -0.0639 0.1553 -0.1640 + 74ILE N 4720 4.556 5.952 6.202 0.4645 0.2010 0.0116 + 74ILE HN 4721 4.598 5.966 6.291 1.2139 -2.0317 0.0669 + 74ILE CA 4722 4.600 5.833 6.128 0.3776 0.1794 -0.2168 + 74ILE HA 4723 4.616 5.853 6.023 4.4303 -1.8588 -0.1658 + 74ILE CB 4724 4.739 5.787 6.180 0.1447 -0.3554 0.1959 + 74ILE HB 4725 4.738 5.779 6.291 -0.8952 -2.7241 0.0761 + 74ILE CG2 4726 4.787 5.648 6.134 -0.1540 -0.3611 0.1783 + 74ILE HG21 4727 4.805 5.650 6.025 0.4069 0.1290 0.2712 + 74ILE HG22 4728 4.705 5.574 6.144 -0.0521 -1.0260 -2.9535 + 74ILE HG23 4729 4.877 5.609 6.186 0.9600 1.9641 0.1227 + 74ILE CG1 4730 4.838 5.894 6.141 -0.0743 -0.2184 -0.0308 + 74ILE HG11 4731 4.797 5.992 6.171 -0.0552 0.2694 -1.5026 + 74ILE HG12 4732 4.854 5.892 6.031 -0.1343 -1.2241 -0.0354 + 74ILE CD 4733 4.977 5.881 6.209 0.0433 -0.0970 0.0704 + 74ILE HD1 4734 5.032 5.974 6.184 0.8665 -0.1001 1.7119 + 74ILE HD2 4735 5.045 5.803 6.170 2.6826 1.7977 0.5765 + 74ILE HD3 4736 4.965 5.874 6.320 -0.1658 -0.9675 0.0012 + 74ILE C 4737 4.490 5.726 6.126 0.2981 0.7350 0.3710 + 74ILE O 4738 4.476 5.661 6.025 0.6989 0.0597 0.4134 + 75ILE N 4739 4.417 5.696 6.231 0.9370 0.0328 -0.3464 + 75ILE HN 4740 4.452 5.722 6.320 0.8343 -0.6438 -0.1038 + 75ILE CA 4741 4.311 5.593 6.229 -0.4837 0.1177 -0.0770 + 75ILE HA 4742 4.365 5.509 6.188 0.9089 0.6439 0.5887 + 75ILE CB 4743 4.252 5.567 6.371 -0.5406 0.4162 -0.4494 + 75ILE HB 4744 4.231 5.659 6.429 -0.4325 -1.1094 2.1822 + 75ILE CG2 4745 4.126 5.483 6.366 -0.4595 -0.4314 -0.6301 + 75ILE HG21 4746 4.148 5.383 6.324 -1.2710 -0.9653 0.1811 + 75ILE HG22 4747 4.042 5.540 6.321 -0.8702 -2.5498 -2.7364 + 75ILE HG23 4748 4.085 5.475 6.469 0.6145 -0.7626 -0.2112 + 75ILE CG1 4749 4.367 5.505 6.468 0.0713 0.3295 0.8033 + 75ILE HG11 4750 4.464 5.557 6.454 0.3850 0.0141 1.7283 + 75ILE HG12 4751 4.376 5.400 6.431 -1.0953 0.3765 0.3481 + 75ILE CD 4752 4.324 5.497 6.616 -0.0117 -0.1015 -0.2746 + 75ILE HD1 4753 4.403 5.440 6.669 -1.3701 -2.5109 -0.6741 + 75ILE HD2 4754 4.225 5.449 6.627 0.4266 -0.7408 1.0385 + 75ILE HD3 4755 4.321 5.598 6.662 1.5603 0.2126 -0.7892 + 75ILE C 4756 4.201 5.622 6.123 0.6646 -0.3103 -0.0954 + 75ILE O 4757 4.177 5.534 6.041 -0.3993 -0.3605 0.1031 + 76ILE N 4758 4.147 5.745 6.108 0.5528 -0.1563 0.3221 + 76ILE HN 4759 4.175 5.815 6.172 0.7237 -0.9608 1.1560 + 76ILE CA 4760 4.059 5.771 5.990 0.4728 0.1823 -0.0369 + 76ILE HA 4761 3.994 5.686 5.978 -1.1792 1.5774 -1.7323 + 76ILE CB 4762 3.971 5.894 6.007 0.3106 -0.3919 -0.0583 + 76ILE HB 4763 3.943 5.890 6.114 1.6167 0.7720 0.3493 + 76ILE CG2 4764 4.059 6.023 6.008 -0.2171 0.9630 -0.5422 + 76ILE HG21 4765 4.145 5.999 6.075 -2.0347 -3.4169 0.5935 + 76ILE HG22 4766 4.004 6.113 6.043 0.5836 0.8582 1.0871 + 76ILE HG23 4767 4.109 6.039 5.910 1.7746 -2.5040 -0.2612 + 76ILE CG1 4768 3.858 5.916 5.907 -0.0920 0.2129 -0.5476 + 76ILE HG11 4769 3.898 5.964 5.816 -1.3910 0.9227 -0.7805 + 76ILE HG12 4770 3.796 5.994 5.957 -0.8798 -0.0224 -1.1401 + 76ILE CD 4771 3.772 5.790 5.884 0.6989 0.8434 -0.5448 + 76ILE HD1 4772 3.723 5.759 5.979 -0.5480 -0.7260 -1.6308 + 76ILE HD2 4773 3.833 5.704 5.848 0.2569 1.0570 -1.8601 + 76ILE HD3 4774 3.692 5.804 5.807 0.9593 4.1745 -0.3277 + 76ILE C 4775 4.135 5.773 5.859 -0.4296 0.0514 -0.7439 + 76ILE O 4776 4.094 5.711 5.764 -0.1232 -0.6404 0.3524 + 77THR N 4777 4.254 5.838 5.852 -0.1722 0.2751 -0.1400 + 77THR HN 4778 4.295 5.874 5.936 -3.6333 -0.3342 1.9913 + 77THR CA 4779 4.335 5.854 5.726 -0.8090 0.6681 -0.6711 + 77THR HA 4780 4.278 5.909 5.653 -2.2607 -0.0559 -0.1332 + 77THR CB 4781 4.464 5.931 5.737 0.3133 -0.4822 -0.6057 + 77THR HB 4782 4.527 5.878 5.812 -0.1908 -1.5909 -0.9621 + 77THR OG1 4783 4.448 6.061 5.796 -0.9509 0.1564 0.5908 + 77THR HG1 4784 4.436 6.036 5.887 0.3131 -2.9061 0.0401 + 77THR CG2 4785 4.542 5.959 5.604 -0.8362 -0.0005 -0.2138 + 77THR HG21 4786 4.493 6.019 5.525 1.9307 2.2958 -0.3424 + 77THR HG22 4787 4.579 5.861 5.564 1.2112 0.6557 -0.0562 + 77THR HG23 4788 4.631 6.021 5.628 0.1989 -2.1836 2.1252 + 77THR C 4789 4.363 5.721 5.653 0.3250 -0.3022 -0.0299 + 77THR O 4790 4.351 5.713 5.532 -0.0865 -0.1272 0.6944 + 78ILE N 4791 4.406 5.612 5.726 0.4201 -0.3038 -0.1661 + 78ILE HN 4792 4.418 5.615 5.825 0.7868 -3.2214 -0.0426 + 78ILE CA 4793 4.432 5.482 5.666 0.1543 -1.3237 -0.4257 + 78ILE HA 4794 4.489 5.500 5.576 0.3660 -2.3478 -0.5098 + 78ILE CB 4795 4.512 5.385 5.752 -0.2780 0.0733 0.1106 + 78ILE HB 4796 4.547 5.294 5.698 1.5657 -0.4565 2.0640 + 78ILE CG2 4797 4.654 5.448 5.796 -0.4150 0.2998 0.3661 + 78ILE HG21 4798 4.709 5.488 5.708 0.9721 -1.7885 0.1922 + 78ILE HG22 4799 4.720 5.375 5.849 0.2883 -0.8318 -1.9085 + 78ILE HG23 4800 4.631 5.536 5.858 -1.2008 -0.4733 1.2034 + 78ILE CG1 4801 4.432 5.324 5.878 -0.1865 -0.2231 0.0056 + 78ILE HG11 4802 4.331 5.292 5.844 -0.3580 -0.2623 0.5387 + 78ILE HG12 4803 4.430 5.403 5.957 -0.3359 0.3220 -0.5361 + 78ILE CD 4804 4.500 5.193 5.922 0.5132 -0.3319 0.3393 + 78ILE HD1 4805 4.491 5.114 5.845 0.1311 1.4044 -1.4780 + 78ILE HD2 4806 4.457 5.158 6.018 0.4697 0.8354 0.7613 + 78ILE HD3 4807 4.609 5.202 5.946 0.8022 -0.7367 -0.7537 + 78ILE C 4808 4.303 5.413 5.613 -0.4795 0.6804 -0.5073 + 78ILE O 4809 4.306 5.348 5.509 -0.0108 -0.5269 -0.4708 + 79LEU N 4810 4.192 5.435 5.677 0.0108 0.2740 0.0619 + 79LEU HN 4811 4.193 5.476 5.768 1.2020 0.7163 -0.1334 + 79LEU CA 4812 4.064 5.395 5.629 0.3897 0.4901 -0.0963 + 79LEU HA 4813 4.071 5.292 5.599 0.9464 0.4361 0.2206 + 79LEU CB 4814 3.960 5.398 5.740 0.0926 0.0541 0.3289 + 79LEU HB1 4815 3.857 5.370 5.709 -0.1731 1.7651 -0.4137 + 79LEU HB2 4816 3.956 5.503 5.777 1.5097 0.5814 -0.9102 + 79LEU CG 4817 4.005 5.312 5.860 0.1957 -0.0318 0.5917 + 79LEU HG 4818 4.101 5.356 5.893 0.7239 0.6348 -1.6440 + 79LEU CD1 4819 3.905 5.314 5.970 0.3360 0.4007 -0.6708 + 79LEU HD11 4820 3.885 5.421 5.989 1.3448 0.5510 -0.3906 + 79LEU HD12 4821 3.950 5.275 6.063 2.6677 1.8948 -1.0817 + 79LEU HD13 4822 3.808 5.276 5.930 0.4792 0.8618 -1.4906 + 79LEU CD2 4823 4.045 5.170 5.823 0.1717 -0.1655 0.1485 + 79LEU HD21 4824 4.088 5.123 5.914 -0.1778 -2.2286 -0.6901 + 79LEU HD22 4825 4.112 5.169 5.734 -0.9953 -1.6306 -0.7683 + 79LEU HD23 4826 3.955 5.115 5.787 -0.2025 -0.1703 1.0824 + 79LEU C 4827 4.012 5.473 5.509 -0.3151 1.0227 0.3460 + 79LEU O 4828 3.939 5.416 5.429 0.4644 -0.3458 -0.1113 + 80LEU N 4829 4.067 5.596 5.487 -0.4925 -0.0537 0.4923 + 80LEU HN 4830 4.109 5.638 5.566 -2.1319 0.3932 1.1654 + 80LEU CA 4831 4.039 5.662 5.364 0.4079 -0.6500 0.1746 + 80LEU HA 4832 3.936 5.654 5.332 -0.2026 4.2712 0.1514 + 80LEU CB 4833 4.075 5.815 5.369 -0.4835 0.7095 -1.0671 + 80LEU HB1 4834 4.060 5.867 5.272 1.1332 -1.6044 -2.6616 + 80LEU HB2 4835 4.181 5.838 5.392 -0.9764 1.4695 0.6250 + 80LEU CG 4836 4.002 5.883 5.491 0.5545 0.0386 0.2832 + 80LEU HG 4837 4.042 5.843 5.586 0.9792 1.2639 0.6479 + 80LEU CD1 4838 4.029 6.038 5.491 0.2464 0.3527 -0.2586 + 80LEU HD11 4839 4.139 6.052 5.490 0.5250 -1.5456 -1.0445 + 80LEU HD12 4840 3.989 6.084 5.584 1.5449 -0.9302 1.0004 + 80LEU HD13 4841 3.974 6.085 5.408 -0.2619 0.9481 0.4072 + 80LEU CD2 4842 3.855 5.854 5.483 -0.0196 -0.2039 0.3068 + 80LEU HD21 4843 3.828 5.746 5.494 1.0853 -0.3538 1.9008 + 80LEU HD22 4844 3.805 5.879 5.387 0.7234 -1.2078 -0.3640 + 80LEU HD23 4845 3.798 5.911 5.559 -1.4100 0.7197 -1.3466 + 80LEU C 4846 4.121 5.621 5.244 -0.5746 0.1669 -0.0135 + 80LEU O 4847 4.074 5.613 5.129 -0.3759 -0.4902 0.1863 + 81LEU N 4848 4.249 5.575 5.265 0.4613 -0.4481 -0.2110 + 81LEU HN 4849 4.288 5.581 5.357 1.0941 0.9639 -0.5423 + 81LEU CA 4850 4.336 5.532 5.157 0.0726 -0.3685 0.8581 + 81LEU HA 4851 4.356 5.611 5.087 1.6103 -0.4431 1.1694 + 81LEU CB 4852 4.468 5.496 5.222 0.3048 -0.0172 -0.3086 + 81LEU HB1 4853 4.446 5.422 5.303 0.3274 -0.3645 -0.6161 + 81LEU HB2 4854 4.511 5.582 5.278 -0.3411 -0.3536 0.7215 + 81LEU CG 4855 4.578 5.435 5.134 -0.4693 -0.3496 -0.2276 + 81LEU HG 4856 4.534 5.341 5.093 -0.9251 -1.0420 1.7298 + 81LEU CD1 4857 4.634 5.535 5.032 -0.3640 -0.6536 -0.0539 + 81LEU HD11 4858 4.558 5.546 4.951 0.9305 -1.1572 -1.3736 + 81LEU HD12 4859 4.718 5.500 4.969 -0.0520 1.8324 -1.1406 + 81LEU HD13 4860 4.654 5.636 5.074 -0.4704 -1.3467 1.7057 + 81LEU CD2 4861 4.684 5.384 5.228 0.1593 -0.1529 -0.4121 + 81LEU HD21 4862 4.623 5.330 5.304 -1.3421 0.1135 -1.3921 + 81LEU HD22 4863 4.732 5.468 5.283 0.7023 -1.7766 1.7372 + 81LEU HD23 4864 4.752 5.307 5.186 0.6494 0.3839 -0.6034 + 81LEU C 4865 4.284 5.419 5.066 1.0299 0.1293 0.1492 + 81LEU O 4866 4.282 5.427 4.944 -0.1568 -0.1449 0.7179 + 82ALA N 4867 4.225 5.317 5.125 0.6853 0.4382 0.0377 + 82ALA HN 4868 4.225 5.322 5.225 3.2319 2.6444 0.0527 + 82ALA CA 4869 4.173 5.199 5.055 0.0701 -0.1740 -0.9555 + 82ALA HA 4870 4.242 5.181 4.974 -1.9709 -0.9603 -2.6115 + 82ALA CB 4871 4.184 5.074 5.143 -0.4558 -0.1486 0.2121 + 82ALA HB1 4872 4.132 4.984 5.103 -2.0243 -0.2399 2.2773 + 82ALA HB2 4873 4.130 5.089 5.239 -2.5725 0.5600 -1.0318 + 82ALA HB3 4874 4.292 5.059 5.164 0.1904 2.1517 -1.1346 + 82ALA C 4875 4.034 5.218 5.010 0.2516 -0.3026 -0.4133 + 82ALA O 4876 3.990 5.150 4.918 -0.4084 -0.1553 -0.5328 + 83THR N 4877 3.954 5.308 5.061 0.0388 0.6422 -0.5661 + 83THR HN 4878 3.979 5.372 5.133 -0.4623 0.4236 -0.1987 + 83THR CA 4879 3.820 5.346 5.015 0.1571 -0.2691 -0.5876 + 83THR HA 4880 3.770 5.261 4.970 1.0409 -0.3197 -1.5093 + 83THR CB 4881 3.719 5.374 5.131 -0.1669 -0.5699 -0.2282 + 83THR HB 4882 3.616 5.396 5.098 0.3575 1.1528 -0.8503 + 83THR OG1 4883 3.760 5.483 5.216 0.3966 0.3129 0.5780 + 83THR HG1 4884 3.827 5.451 5.276 -1.1872 -2.3220 1.0955 + 83THR CG2 4885 3.712 5.256 5.234 -0.7517 0.1920 -0.6545 + 83THR HG21 4886 3.644 5.278 5.320 1.0220 -0.7391 1.0618 + 83THR HG22 4887 3.811 5.242 5.281 -1.0706 -0.0898 -0.0508 + 83THR HG23 4888 3.680 5.158 5.193 -0.1419 -0.8180 1.1871 + 83THR C 4889 3.817 5.452 4.917 -0.7410 -0.5252 -0.2730 + 83THR O 4890 3.719 5.458 4.842 0.6924 0.4771 0.0004 + 84PHE N 4891 3.917 5.538 4.907 0.8255 -0.3858 0.3505 + 84PHE HN 4892 3.988 5.539 4.977 -0.8482 -0.0019 2.1148 + 84PHE CA 4893 3.925 5.647 4.817 -0.1170 0.0177 0.1226 + 84PHE HA 4894 3.839 5.705 4.846 -1.4608 -1.5906 -0.4998 + 84PHE CB 4895 4.042 5.739 4.847 -0.1742 0.9610 -0.2972 + 84PHE HB1 4896 4.136 5.683 4.867 -0.4814 0.3560 -0.5439 + 84PHE HB2 4897 4.021 5.794 4.941 -2.5817 -3.3129 1.9953 + 84PHE CG 4898 4.085 5.836 4.735 -0.1158 0.0220 -1.1869 + 84PHE CD1 4899 3.988 5.928 4.686 -0.1860 -0.4559 0.1956 + 84PHE HD1 4900 3.891 5.925 4.733 0.8944 -2.9372 2.5458 + 84PHE CE1 4901 4.016 6.025 4.579 -0.7051 0.0161 -0.5245 + 84PHE HE1 4902 3.942 6.096 4.545 -1.4606 -0.3079 0.4145 + 84PHE CZ 4903 4.155 6.024 4.528 0.0395 -1.3189 0.4221 + 84PHE HZ 4904 4.183 6.088 4.446 3.4456 -2.4318 0.5547 + 84PHE CD2 4905 4.212 5.832 4.670 0.1887 -0.2721 0.5596 + 84PHE HD2 4906 4.281 5.761 4.714 0.0402 -1.1452 -0.5840 + 84PHE CE2 4907 4.251 5.926 4.573 0.1971 0.4205 0.0165 + 84PHE HE2 4908 4.350 5.927 4.531 -0.3540 -0.8845 -1.4308 + 84PHE C 4909 3.906 5.612 4.664 -0.2104 0.1035 -0.1049 + 84PHE O 4910 3.818 5.671 4.602 0.0391 -0.0353 -0.4458 + 85PRO N 4911 3.978 5.516 4.603 -0.5097 -0.6939 0.4294 + 85PRO CD 4912 4.089 5.448 4.665 -0.2879 0.6293 -0.7706 + 85PRO HD1 4913 4.057 5.361 4.727 1.4321 0.7488 0.3819 + 85PRO HD2 4914 4.150 5.515 4.730 -0.1698 0.5314 -0.7792 + 85PRO CA 4915 3.953 5.474 4.465 0.8462 -0.2054 0.6132 + 85PRO HA 4916 3.944 5.567 4.411 1.3280 -0.7747 -0.4768 + 85PRO CB 4917 4.066 5.384 4.437 1.2389 -0.6756 -0.0647 + 85PRO HB1 4918 4.106 5.415 4.338 -0.8862 -0.3211 -0.8636 + 85PRO HB2 4919 4.045 5.277 4.421 0.0193 -0.4415 -0.1193 + 85PRO CG 4920 4.170 5.401 4.554 -0.6839 -0.0936 1.0505 + 85PRO HG1 4921 4.235 5.314 4.577 -2.8983 -2.0988 0.1554 + 85PRO HG2 4922 4.232 5.490 4.528 -1.0162 -0.0381 0.4278 + 85PRO C 4923 3.820 5.407 4.447 -0.2005 -0.2748 0.0567 + 85PRO O 4924 3.789 5.395 4.334 -0.3208 0.4532 0.2589 + 86ILE N 4925 3.751 5.360 4.549 0.0242 -0.0808 -0.0490 + 86ILE HN 4926 3.767 5.401 4.638 -0.9102 0.1743 0.0159 + 86ILE CA 4927 3.639 5.269 4.533 -0.9568 -0.3114 -0.9155 + 86ILE HA 4928 3.643 5.221 4.436 -1.9631 -0.5612 -0.8384 + 86ILE CB 4929 3.666 5.146 4.629 0.3091 -0.0679 0.0212 + 86ILE HB 4930 3.654 5.184 4.733 1.3558 -0.9749 0.4983 + 86ILE CG2 4931 3.551 5.053 4.612 -0.1083 0.6135 -0.6007 + 86ILE HG21 4932 3.447 5.091 4.624 0.0796 1.0768 -0.3984 + 86ILE HG22 4933 3.562 4.973 4.688 -1.7101 0.8264 -0.0979 + 86ILE HG23 4934 3.556 5.007 4.511 1.6658 -0.6872 0.0176 + 86ILE CG1 4935 3.807 5.087 4.630 -0.2673 0.8422 0.1066 + 86ILE HG11 4936 3.810 5.016 4.715 0.0259 -1.6527 -1.8491 + 86ILE HG12 4937 3.882 5.163 4.659 -0.6587 1.0950 0.4691 + 86ILE CD 4938 3.841 5.013 4.504 -0.8394 0.0975 0.2197 + 86ILE HD1 4939 3.771 4.932 4.475 0.6216 -0.7361 -1.1719 + 86ILE HD2 4940 3.943 4.969 4.496 -1.5577 -1.7247 0.5598 + 86ILE HD3 4941 3.843 5.092 4.425 1.4017 -0.5469 -0.4554 + 86ILE C 4942 3.506 5.339 4.566 0.1400 -0.2557 0.2476 + 86ILE O 4943 3.404 5.307 4.508 0.3341 -0.0119 0.3631 + 87SER N 4944 3.505 5.440 4.649 -0.8117 0.4268 0.0373 + 87SER HN 4945 3.574 5.464 4.717 -1.5715 -0.6851 1.2461 + 87SER CA 4946 3.383 5.515 4.677 -0.2613 0.6983 0.4415 + 87SER HA 4947 3.322 5.510 4.587 -0.0156 -0.1029 0.3140 + 87SER CB 4948 3.313 5.477 4.802 0.0651 -0.0573 -0.2264 + 87SER HB1 4949 3.286 5.371 4.785 -1.0332 0.1864 -0.0800 + 87SER HB2 4950 3.220 5.533 4.825 1.0349 1.6359 -0.2402 + 87SER OG 4951 3.397 5.497 4.919 0.2381 0.0739 -0.1981 + 87SER HG1 4952 3.349 5.554 4.980 0.1759 -0.6314 0.4213 + 87SER C 4953 3.419 5.669 4.686 0.5629 0.2727 -0.2594 + 87SER O 4954 3.334 5.757 4.687 -0.1756 -0.4936 0.7369 + 88GLY N 4955 3.549 5.705 4.699 0.0868 0.2651 0.1358 + 88GLY HN 4956 3.610 5.626 4.692 -0.1742 0.1525 -1.0838 + 88GLY CA 4957 3.598 5.844 4.736 -0.0778 -0.9335 0.1436 + 88GLY HA1 4958 3.519 5.917 4.720 -0.0752 -1.3157 -1.9500 + 88GLY HA2 4959 3.680 5.874 4.673 -1.1889 0.1579 -0.8596 + 88GLY C 4960 3.644 5.852 4.877 0.5868 -0.1308 0.2732 + 88GLY O 4961 3.723 5.941 4.905 0.1269 -0.7806 0.6327 + 89GLY N 4962 3.606 5.764 4.972 0.2151 -0.1159 -0.1808 + 89GLY HN 4963 3.553 5.686 4.941 -3.6591 2.2481 -0.2692 + 89GLY CA 4964 3.637 5.762 5.110 0.1757 0.5042 0.5017 + 89GLY HA1 4965 3.745 5.765 5.112 0.1654 0.7265 0.7203 + 89GLY HA2 4966 3.588 5.671 5.142 -0.0307 -0.1005 -1.3840 + 89GLY C 4967 3.583 5.879 5.194 0.1362 0.6653 -0.7050 + 89GLY O 4968 3.650 5.981 5.212 -0.7945 0.2970 -0.0250 + 90HSD N 4969 3.467 5.866 5.248 0.3229 -0.2048 -0.3067 + 90HSD HN 4970 3.403 5.796 5.218 0.2808 -0.4400 0.3207 + 90HSD CA 4971 3.407 5.976 5.315 -0.0073 -0.4272 0.0470 + 90HSD HA 4972 3.458 6.071 5.307 -0.8651 0.1644 1.3522 + 90HSD CB 4973 3.264 6.007 5.249 0.5503 0.3382 0.1613 + 90HSD HB1 4974 3.218 6.103 5.281 -0.7675 -0.2474 0.0657 + 90HSD HB2 4975 3.196 5.920 5.260 2.5682 -1.2487 0.8502 + 90HSD ND1 4976 3.266 5.920 5.006 0.2042 0.0404 -0.2338 + 90HSD HD1 4977 3.262 5.824 5.034 -0.4036 0.7134 2.2392 + 90HSD CG 4978 3.281 6.023 5.100 0.2843 -0.0358 0.1833 + 90HSD CE1 4979 3.266 5.976 4.884 0.6739 -0.4323 -0.0543 + 90HSD HE1 4980 3.257 5.932 4.785 -1.5840 -0.0469 -0.0809 + 90HSD NE2 4981 3.279 6.112 4.895 -0.2547 0.6240 -0.3571 + 90HSD CD2 4982 3.284 6.137 5.028 0.3230 0.4282 0.3428 + 90HSD HD2 4983 3.284 6.242 5.056 1.1015 0.9780 -1.5539 + 90HSD C 4984 3.389 5.931 5.457 -0.2381 0.4997 -0.7625 + 90HSD O 4985 3.461 5.986 5.546 -0.6207 0.0558 -0.3977 + 91ILE N 4986 3.307 5.825 5.485 0.2997 0.3384 -0.6652 + 91ILE HN 4987 3.253 5.783 5.412 -0.8010 1.8679 -0.7779 + 91ILE CA 4988 3.303 5.752 5.612 -0.2375 0.6034 0.3415 + 91ILE HA 4989 3.239 5.666 5.599 2.1597 -1.4620 1.3981 + 91ILE CB 4990 3.442 5.696 5.660 -0.1013 0.0847 0.6369 + 91ILE HB 4991 3.506 5.782 5.687 0.6281 -1.0880 2.8814 + 91ILE CG2 4992 3.430 5.603 5.782 0.0487 0.1969 0.0110 + 91ILE HG21 4993 3.410 5.662 5.874 -0.3207 0.8720 -0.4881 + 91ILE HG22 4994 3.522 5.542 5.795 0.3310 0.1886 -1.7587 + 91ILE HG23 4995 3.347 5.530 5.769 0.7077 -0.7234 0.8989 + 91ILE CG1 4996 3.515 5.627 5.539 0.5736 -0.2335 -0.6755 + 91ILE HG11 4997 3.606 5.590 5.591 -0.1635 1.7479 2.3022 + 91ILE HG12 4998 3.555 5.702 5.468 2.6099 -1.6929 -1.1656 + 91ILE CD 4999 3.436 5.520 5.468 0.0759 -0.0776 0.0089 + 91ILE HD1 5000 3.409 5.434 5.532 1.5080 -1.5033 -1.2308 + 91ILE HD2 5001 3.506 5.484 5.389 -0.4525 2.0190 -1.5052 + 91ILE HD3 5002 3.345 5.552 5.413 0.3407 -0.6079 -0.7576 + 91ILE C 5003 3.213 5.817 5.720 -0.0792 0.4270 0.2596 + 91ILE O 5004 3.206 5.793 5.839 -0.8166 0.1313 0.0978 + 92ASN N 5005 3.140 5.913 5.673 0.0780 0.6362 -0.1198 + 92ASN HN 5006 3.145 5.928 5.574 1.1237 -0.8064 -0.3070 + 92ASN CA 5007 3.068 6.002 5.763 0.0037 0.0760 0.0945 + 92ASN HA 5008 3.026 5.942 5.842 2.0083 -1.3668 0.1504 + 92ASN CB 5009 3.161 6.101 5.812 -0.2987 0.8460 -0.0860 + 92ASN HB1 5010 3.204 6.148 5.721 0.1322 -0.0826 -0.3739 + 92ASN HB2 5011 3.244 6.041 5.856 -2.0198 -0.7734 1.0681 + 92ASN CG 5012 3.104 6.199 5.914 0.2270 0.2915 -0.5789 + 92ASN OD1 5013 2.989 6.222 5.940 -0.1664 0.3094 -0.4469 + 92ASN ND2 5014 3.202 6.260 5.990 0.5492 -0.0646 -0.6838 + 92ASN HD21 5015 3.182 6.339 6.047 1.1417 0.2833 -0.9490 + 92ASN HD22 5016 3.297 6.228 5.986 -0.0055 -2.1874 0.8639 + 92ASN C 5017 2.942 6.065 5.693 -0.4374 -0.2021 -0.3085 + 92ASN O 5018 2.957 6.103 5.577 -0.4126 0.6647 0.6018 + 93PRO N 5019 2.826 6.082 5.760 -0.2200 0.0454 -0.7110 + 93PRO CD 5020 2.779 5.997 5.873 0.0637 0.4585 0.2058 + 93PRO HD1 5021 2.812 6.037 5.971 3.2542 1.1952 -1.0704 + 93PRO HD2 5022 2.812 5.892 5.862 -1.3183 0.1121 -1.0589 + 93PRO CA 5023 2.714 6.127 5.676 -0.3931 0.3897 0.1720 + 93PRO HA 5024 2.711 6.072 5.584 -2.5604 0.3486 0.2061 + 93PRO CB 5025 2.592 6.102 5.772 -0.7748 0.9486 0.4803 + 93PRO HB1 5026 2.498 6.094 5.714 -0.9741 -0.4482 0.9532 + 93PRO HB2 5027 2.585 6.180 5.852 2.2013 1.6661 0.1795 + 93PRO CG 5028 2.631 5.978 5.847 -0.0674 0.2344 -0.4090 + 93PRO HG1 5029 2.577 5.951 5.940 0.0213 1.1819 -0.0740 + 93PRO HG2 5030 2.629 5.889 5.780 -1.6617 0.2992 -0.5007 + 93PRO C 5031 2.725 6.267 5.637 0.1348 -1.1053 0.4685 + 93PRO O 5032 2.680 6.307 5.527 -0.0594 0.0045 0.2074 + 94ILE N 5033 2.775 6.349 5.735 0.1852 0.1225 -0.1127 + 94ILE HN 5034 2.797 6.303 5.820 -2.6645 -1.5241 -0.1381 + 94ILE CA 5035 2.791 6.492 5.716 1.4681 -0.3553 -0.0471 + 94ILE HA 5036 2.694 6.522 5.677 0.3507 -0.9861 2.0792 + 94ILE CB 5037 2.795 6.567 5.848 0.1081 0.6847 -0.6630 + 94ILE HB 5038 2.797 6.673 5.816 0.8951 0.3801 -1.6795 + 94ILE CG2 5039 2.652 6.552 5.913 0.3822 0.0862 -0.4553 + 94ILE HG21 5040 2.637 6.601 6.012 2.5090 -0.3148 0.1350 + 94ILE HG22 5041 2.627 6.445 5.934 1.1151 0.5319 3.6102 + 94ILE HG23 5042 2.576 6.604 5.852 -0.4395 -1.0768 -0.4497 + 94ILE CG1 5043 2.901 6.525 5.948 0.1861 -0.0760 0.1259 + 94ILE HG11 5044 3.002 6.517 5.902 0.8100 0.9744 1.2620 + 94ILE HG12 5045 2.896 6.426 5.997 -0.1788 -0.8488 -1.3933 + 94ILE CD 5046 2.916 6.622 6.067 0.3951 -0.6432 0.5387 + 94ILE HD1 5047 3.004 6.588 6.127 0.5865 0.6838 1.0289 + 94ILE HD2 5048 2.827 6.608 6.132 -0.4339 0.5373 -0.3035 + 94ILE HD3 5049 2.937 6.729 6.048 1.9878 -1.2416 -1.5056 + 94ILE C 5050 2.891 6.530 5.606 0.4258 0.8228 0.2776 + 94ILE O 5051 2.870 6.618 5.525 0.1793 -0.2989 0.0973 + 95ILE N 5052 3.003 6.459 5.592 -0.3814 -0.0731 -0.3545 + 95ILE HN 5053 3.034 6.386 5.653 0.6954 0.7541 0.1345 + 95ILE CA 5054 3.099 6.481 5.484 -0.0969 -0.1280 -0.3818 + 95ILE HA 5055 3.123 6.586 5.489 -0.8483 0.0247 0.1635 + 95ILE CB 5056 3.228 6.398 5.507 -0.1190 0.0271 0.0001 + 95ILE HB 5057 3.204 6.304 5.560 0.7011 0.1126 0.5227 + 95ILE CG2 5058 3.309 6.360 5.382 0.3216 0.4888 -0.6645 + 95ILE HG21 5059 3.258 6.298 5.305 -2.2591 0.1886 1.1805 + 95ILE HG22 5060 3.401 6.303 5.407 0.8492 0.7848 -1.8204 + 95ILE HG23 5061 3.348 6.453 5.334 0.1738 -0.9394 -3.8586 + 95ILE CG1 5062 3.318 6.481 5.604 0.0198 0.3761 -0.3776 + 95ILE HG11 5063 3.256 6.512 5.691 0.0263 0.0368 -0.2511 + 95ILE HG12 5064 3.353 6.573 5.553 0.1433 0.5724 0.0599 + 95ILE CD 5065 3.439 6.399 5.655 0.1699 -0.1589 -0.1728 + 95ILE HD1 5066 3.419 6.307 5.714 -1.4744 1.2167 1.5394 + 95ILE HD2 5067 3.486 6.462 5.732 0.1812 0.9349 -1.0543 + 95ILE HD3 5068 3.507 6.385 5.568 0.8104 -1.3507 0.4831 + 95ILE C 5069 3.040 6.455 5.349 -0.0071 -0.1450 -0.3059 + 95ILE O 5070 3.063 6.526 5.251 0.3240 0.0595 -0.2771 + 96THR N 5071 2.963 6.343 5.340 -0.3121 0.6239 0.0871 + 96THR HN 5072 2.947 6.289 5.422 -0.3253 -0.2108 -0.4532 + 96THR CA 5073 2.901 6.288 5.218 -0.0474 -0.4605 -0.0974 + 96THR HA 5074 2.977 6.288 5.142 1.3364 -0.0400 1.2291 + 96THR CB 5075 2.848 6.146 5.243 -0.1442 -0.1800 -0.7012 + 96THR HB 5076 2.766 6.151 5.317 0.7313 -3.2468 0.6437 + 96THR OG1 5077 2.939 6.066 5.317 0.5014 -0.3042 0.2927 + 96THR HG1 5078 2.926 6.079 5.411 -1.2635 -1.6727 0.3103 + 96THR CG2 5079 2.807 6.075 5.110 -0.6639 -0.4801 0.2091 + 96THR HG21 5080 2.745 6.145 5.050 -0.1550 0.8350 1.1897 + 96THR HG22 5081 2.744 5.986 5.131 -0.2907 -0.6481 0.6222 + 96THR HG23 5082 2.901 6.049 5.056 -0.8098 0.8016 -0.7163 + 96THR C 5083 2.777 6.364 5.174 -0.1132 -0.0605 0.7507 + 96THR O 5084 2.764 6.393 5.054 0.0673 0.8473 0.3717 + 97PHE N 5085 2.696 6.418 5.270 -0.1036 0.2670 0.0021 + 97PHE HN 5086 2.700 6.389 5.365 0.5406 -0.1409 -0.1433 + 97PHE CA 5087 2.594 6.524 5.256 0.4396 -0.6018 -0.1181 + 97PHE HA 5088 2.520 6.492 5.184 0.0352 1.3650 -0.6304 + 97PHE CB 5089 2.538 6.554 5.403 0.3813 -0.1347 -0.0321 + 97PHE HB1 5090 2.618 6.603 5.462 0.3568 -1.3650 1.0944 + 97PHE HB2 5091 2.505 6.462 5.457 0.5484 0.5743 1.3245 + 97PHE CG 5092 2.414 6.641 5.387 -0.0016 0.2859 -0.3769 + 97PHE CD1 5093 2.411 6.774 5.428 -0.1467 0.0497 0.3299 + 97PHE HD1 5094 2.505 6.814 5.462 -0.6417 1.2991 0.2768 + 97PHE CE1 5095 2.300 6.855 5.408 0.1566 -0.2508 -0.5938 + 97PHE HE1 5096 2.309 6.957 5.441 -1.3981 -0.3565 0.2429 + 97PHE CZ 5097 2.185 6.795 5.356 0.0950 -0.0500 0.2728 + 97PHE HZ 5098 2.093 6.852 5.351 1.0144 1.7550 2.1629 + 97PHE CD2 5099 2.298 6.584 5.334 0.2478 -0.9633 -0.3612 + 97PHE HD2 5100 2.286 6.480 5.307 -2.3360 -1.5180 2.2936 + 97PHE CE2 5101 2.180 6.658 5.324 0.1426 1.3535 -0.4630 + 97PHE HE2 5102 2.089 6.613 5.289 0.6536 -0.0831 0.0005 + 97PHE C 5103 2.656 6.652 5.202 -0.6301 -0.0704 0.0783 + 97PHE O 5104 2.611 6.709 5.104 0.2724 -0.5847 -0.3012 + 98ALA N 5105 2.768 6.695 5.265 -0.1834 -0.0712 0.0469 + 98ALA HN 5106 2.801 6.647 5.346 -1.8032 -2.3321 -0.5542 + 98ALA CA 5107 2.834 6.813 5.226 -0.2787 -0.1406 0.0635 + 98ALA HA 5108 2.769 6.898 5.221 0.1946 0.4691 2.6999 + 98ALA CB 5109 2.951 6.840 5.330 0.1357 0.5929 -0.2527 + 98ALA HB1 5110 3.028 6.760 5.323 0.5907 0.7866 1.8305 + 98ALA HB2 5111 2.897 6.831 5.426 -0.8032 0.7711 -0.7515 + 98ALA HB3 5112 3.005 6.937 5.319 0.4261 0.3635 -0.9251 + 98ALA C 5113 2.907 6.812 5.088 0.5656 0.1676 -0.2654 + 98ALA O 5114 2.924 6.916 5.017 -0.4718 0.5343 0.0281 + 99ALA N 5115 2.956 6.689 5.042 0.4895 -0.2276 -1.2247 + 99ALA HN 5116 2.940 6.616 5.109 0.2067 -0.0374 -1.0842 + 99ALA CA 5117 2.993 6.670 4.906 0.1355 -0.0577 -0.5652 + 99ALA HA 5118 3.060 6.745 4.869 0.2815 -0.8700 -2.0544 + 99ALA CB 5119 3.069 6.531 4.893 -0.1486 -0.5920 -0.3601 + 99ALA HB1 5120 3.022 6.449 4.952 0.7748 -2.1672 -1.7676 + 99ALA HB2 5121 3.168 6.536 4.942 -0.8343 -1.3206 1.1821 + 99ALA HB3 5122 3.081 6.502 4.787 1.3747 1.7724 -0.9125 + 99ALA C 5123 2.871 6.669 4.818 -0.2709 -0.7176 0.0266 + 99ALA O 5124 2.876 6.703 4.696 0.1940 -0.2140 -0.0670 + 100PHE N 5125 2.756 6.624 4.861 -0.3163 0.2200 0.4179 + 100PHE HN 5126 2.755 6.576 4.949 -2.8748 0.7960 0.7566 + 100PHE CA 5127 2.629 6.650 4.795 -0.2195 -0.8642 0.2622 + 100PHE HA 5128 2.644 6.639 4.689 -1.0781 1.4121 -0.1617 + 100PHE CB 5129 2.519 6.554 4.844 0.0608 -0.2073 0.1547 + 100PHE HB1 5130 2.526 6.549 4.954 -0.0703 -0.1141 0.1683 + 100PHE HB2 5131 2.541 6.450 4.812 -2.7663 -1.1472 0.9025 + 100PHE CG 5132 2.379 6.589 4.807 -0.5871 0.0109 0.1241 + 100PHE CD1 5133 2.335 6.581 4.673 -0.4519 0.1398 -0.0340 + 100PHE HD1 5134 2.399 6.532 4.602 3.2876 1.9917 1.7399 + 100PHE CE1 5135 2.202 6.604 4.642 0.3825 0.2792 -0.3909 + 100PHE HE1 5136 2.170 6.594 4.539 0.2807 2.6960 -0.6604 + 100PHE CZ 5137 2.120 6.655 4.740 0.6575 0.6204 0.7245 + 100PHE HZ 5138 2.017 6.682 4.721 0.0732 0.3774 3.2247 + 100PHE CD2 5139 2.289 6.627 4.908 -0.1816 -0.8833 0.4495 + 100PHE HD2 5140 2.319 6.651 5.009 2.2801 1.1585 -0.6395 + 100PHE CE2 5141 2.157 6.663 4.871 0.5599 -0.6102 -0.1348 + 100PHE HE2 5142 2.079 6.694 4.940 -1.4527 -1.8934 -1.7126 + 100PHE C 5143 2.594 6.799 4.790 -0.3374 -0.6865 0.7447 + 100PHE O 5144 2.557 6.847 4.684 0.3623 0.0033 0.2095 + 101LEU N 5145 2.608 6.882 4.895 -0.1368 0.1276 -0.7920 + 101LEU HN 5146 2.644 6.844 4.980 0.8309 0.4052 -1.0555 + 101LEU CA 5147 2.597 7.029 4.891 -0.1297 -0.1447 0.7197 + 101LEU HA 5148 2.500 7.042 4.846 -0.6088 -2.5423 0.9122 + 101LEU CB 5149 2.625 7.090 5.033 -0.4322 -0.1487 0.5435 + 101LEU HB1 5150 2.630 7.201 5.027 0.9007 -0.2516 -1.0831 + 101LEU HB2 5151 2.730 7.076 5.066 -0.0610 -0.7146 -0.7960 + 101LEU CG 5152 2.519 7.060 5.139 0.3703 0.2034 0.8218 + 101LEU HG 5153 2.532 6.953 5.167 2.3465 0.4271 0.9269 + 101LEU CD1 5154 2.530 7.126 5.273 -0.4025 -0.8689 -0.4355 + 101LEU HD11 5155 2.452 7.095 5.346 2.1932 -3.0668 1.6291 + 101LEU HD12 5156 2.522 7.237 5.267 -2.9156 -0.9749 -0.3656 + 101LEU HD13 5157 2.629 7.100 5.316 0.1347 -1.9051 -2.1755 + 101LEU CD2 5158 2.377 7.084 5.084 -0.3107 -0.8643 -0.0694 + 101LEU HD21 5159 2.309 7.056 5.167 -1.5254 -1.8556 -1.3632 + 101LEU HD22 5160 2.351 7.019 4.998 0.2402 -0.8705 -0.2357 + 101LEU HD23 5161 2.355 7.188 5.054 -2.7801 -1.1178 0.6587 + 101LEU C 5162 2.687 7.103 4.794 -0.2463 0.0534 -0.4775 + 101LEU O 5163 2.645 7.195 4.724 0.7299 0.1980 0.2060 + 102THR N 5164 2.823 7.060 4.790 -0.0320 0.3100 -0.3126 + 102THR HN 5165 2.861 6.992 4.853 0.5820 -1.6540 -2.6470 + 102THR CA 5166 2.914 7.123 4.695 -0.5147 0.0719 0.3066 + 102THR HA 5167 2.884 7.227 4.696 2.0733 0.9433 -1.2802 + 102THR CB 5168 3.069 7.112 4.724 0.8243 -0.2942 -0.0450 + 102THR HB 5169 3.116 7.166 4.638 1.2388 1.0742 1.0041 + 102THR OG1 5170 3.123 6.976 4.721 0.1873 -0.2544 -0.2935 + 102THR HG1 5171 3.201 6.991 4.668 1.2444 -0.4866 1.1364 + 102THR CG2 5172 3.097 7.177 4.860 0.0193 0.0810 0.1337 + 102THR HG21 5173 3.093 7.288 4.859 0.3058 0.0897 -0.0535 + 102THR HG22 5174 3.204 7.161 4.883 0.2087 0.9054 -0.1125 + 102THR HG23 5175 3.035 7.137 4.943 -1.7331 0.1406 -1.0879 + 102THR C 5176 2.891 7.082 4.554 -0.2497 0.2978 -0.4516 + 102THR O 5177 2.899 7.162 4.459 -0.4626 0.6112 0.2539 + 103GLY N 5178 2.857 6.953 4.538 -0.2392 -0.8445 -0.0560 + 103GLY HN 5179 2.855 6.892 4.616 1.6071 -0.0903 0.6433 + 103GLY CA 5180 2.822 6.895 4.404 0.3043 0.3343 -0.3909 + 103GLY HA1 5181 2.829 6.976 4.333 0.4235 0.5951 -0.0848 + 103GLY HA2 5182 2.722 6.854 4.411 0.7137 -0.5455 0.6122 + 103GLY C 5183 2.911 6.783 4.359 0.5150 0.1907 0.6890 + 103GLY O 5184 2.884 6.728 4.251 -0.8458 0.8236 -0.1947 + 104LEU N 5185 3.009 6.733 4.437 0.7728 0.3253 -0.0209 + 104LEU HN 5186 3.004 6.762 4.532 0.4315 0.7561 -0.1650 + 104LEU CA 5187 3.103 6.628 4.398 0.0506 0.1434 -0.2218 + 104LEU HA 5188 3.140 6.655 4.300 -0.2604 0.5657 -0.2286 + 104LEU CB 5189 3.202 6.617 4.514 0.4802 -0.6760 0.4089 + 104LEU HB1 5190 3.139 6.605 4.605 1.9360 -2.8930 1.2044 + 104LEU HB2 5191 3.257 6.714 4.518 -0.7589 0.0405 0.3850 + 104LEU CG 5192 3.296 6.491 4.503 0.0722 0.1023 -0.4030 + 104LEU HG 5193 3.307 6.471 4.394 0.0716 -0.3681 -0.3205 + 104LEU CD1 5194 3.426 6.519 4.561 -0.6529 0.0592 -0.6581 + 104LEU HD11 5195 3.487 6.427 4.550 -0.2798 0.2783 -0.4542 + 104LEU HD12 5196 3.417 6.536 4.671 -0.7684 0.1171 -0.6767 + 104LEU HD13 5197 3.465 6.615 4.521 1.0422 -0.4009 -0.2070 + 104LEU CD2 5198 3.250 6.357 4.570 -0.1265 -0.0369 -0.2207 + 104LEU HD21 5199 3.140 6.348 4.584 -0.1226 1.4803 0.9871 + 104LEU HD22 5200 3.297 6.353 4.670 0.7856 -0.4549 -0.6497 + 104LEU HD23 5201 3.289 6.273 4.509 1.1704 0.6382 -0.3535 + 104LEU C 5202 3.037 6.494 4.369 -0.8284 -0.2733 -0.3678 + 104LEU O 5203 3.083 6.425 4.280 -0.4209 -0.6950 0.1163 + 105ILE N 5204 2.934 6.455 4.450 0.0122 0.1589 0.2051 + 105ILE HN 5205 2.900 6.511 4.526 0.0136 -0.2040 0.4759 + 105ILE CA 5206 2.856 6.332 4.433 -0.3307 -0.4393 -0.3844 + 105ILE HA 5207 2.878 6.282 4.340 -0.6503 1.5527 -1.5864 + 105ILE CB 5208 2.884 6.226 4.540 0.1928 0.6354 -0.6408 + 105ILE HB 5209 2.992 6.203 4.531 0.1018 -0.2497 0.2992 + 105ILE CG2 5210 2.860 6.273 4.686 -0.2134 0.2234 -0.3212 + 105ILE HG21 5211 2.897 6.198 4.759 -2.3283 -0.7053 -0.1198 + 105ILE HG22 5212 2.749 6.277 4.690 -0.2221 1.4553 -1.3198 + 105ILE HG23 5213 2.909 6.371 4.705 0.9127 -0.5827 1.1782 + 105ILE CG1 5214 2.813 6.083 4.520 0.3036 0.0056 1.4605 + 105ILE HG11 5215 2.823 6.060 4.412 2.1533 -2.6566 2.0843 + 105ILE HG12 5216 2.703 6.093 4.533 0.2310 0.1807 0.7652 + 105ILE CD 5217 2.884 5.967 4.598 -0.9026 -0.1321 -0.1520 + 105ILE HD1 5218 2.861 5.968 4.707 0.8431 -0.0338 0.2506 + 105ILE HD2 5219 2.992 5.993 4.607 -0.3567 -2.1035 -0.5316 + 105ILE HD3 5220 2.873 5.862 4.564 0.8828 -0.1662 -0.7060 + 105ILE C 5221 2.705 6.366 4.433 -0.1770 -0.9992 0.0188 + 105ILE O 5222 2.654 6.466 4.485 -0.0766 0.2932 -0.3033 + 106SER N 5223 2.623 6.280 4.369 0.5151 -0.6271 -0.1880 + 106SER HN 5224 2.667 6.211 4.313 1.1683 0.1871 -0.7173 + 106SER CA 5225 2.480 6.285 4.351 0.2501 0.1255 0.4038 + 106SER HA 5226 2.456 6.391 4.351 0.7900 0.3555 -2.9549 + 106SER CB 5227 2.432 6.235 4.211 0.6230 -0.6120 0.4369 + 106SER HB1 5228 2.478 6.309 4.142 1.3689 -0.4682 1.0763 + 106SER HB2 5229 2.325 6.254 4.188 1.0449 1.3111 -0.0760 + 106SER OG 5230 2.475 6.104 4.185 -0.1948 -0.2629 -0.0976 + 106SER HG1 5231 2.566 6.123 4.164 0.2430 1.0644 2.6284 + 106SER C 5232 2.393 6.209 4.454 0.4639 0.1669 -0.2629 + 106SER O 5233 2.433 6.122 4.530 0.1681 -0.1822 0.2745 + 107LEU N 5234 2.265 6.260 4.465 0.3912 0.8384 0.1728 + 107LEU HN 5235 2.230 6.321 4.395 -0.2212 -0.2216 -0.4729 + 107LEU CA 5236 2.176 6.214 4.569 0.1536 -0.1411 0.6668 + 107LEU HA 5237 2.207 6.267 4.658 2.1045 -0.0545 -0.0155 + 107LEU CB 5238 2.043 6.280 4.521 -0.0065 -0.0291 -0.5226 + 107LEU HB1 5239 2.017 6.261 4.415 -0.6790 0.3008 -0.4199 + 107LEU HB2 5240 2.048 6.390 4.535 -2.6790 0.6725 -3.7556 + 107LEU CG 5241 1.918 6.238 4.603 -0.5721 -0.1759 0.0932 + 107LEU HG 5242 1.891 6.132 4.587 0.7669 -0.2772 -1.8923 + 107LEU CD1 5243 1.930 6.263 4.755 -0.1013 0.0977 0.5497 + 107LEU HD11 5244 2.006 6.189 4.787 -0.1141 -1.2762 -2.2450 + 107LEU HD12 5245 1.833 6.237 4.802 0.3694 -0.1089 1.4226 + 107LEU HD13 5246 1.947 6.370 4.782 0.4150 0.0846 0.2925 + 107LEU CD2 5247 1.799 6.324 4.553 -0.5937 -0.5170 -0.0105 + 107LEU HD21 5248 1.707 6.264 4.573 0.1015 -1.1842 1.3355 + 107LEU HD22 5249 1.807 6.355 4.447 -1.3514 -1.2240 -0.2862 + 107LEU HD23 5250 1.797 6.417 4.615 3.9482 -0.1249 -0.0942 + 107LEU C 5251 2.150 6.059 4.580 0.6571 0.5411 0.2432 + 107LEU O 5252 2.144 6.008 4.692 -0.7058 -0.0658 0.2628 + 108SER N 5253 2.126 5.987 4.466 -0.3293 -0.5423 -0.3219 + 108SER HN 5254 2.123 6.039 4.381 -2.6290 0.3432 0.2294 + 108SER CA 5255 2.093 5.850 4.470 -0.4018 0.7851 0.2484 + 108SER HA 5256 2.003 5.834 4.529 -0.9490 -1.8744 -1.1517 + 108SER CB 5257 2.073 5.806 4.316 -0.7207 -0.3215 -0.4982 + 108SER HB1 5258 2.159 5.841 4.254 -1.2216 -2.4815 -2.5296 + 108SER HB2 5259 1.980 5.852 4.278 0.2587 -1.1673 -4.3300 + 108SER OG 5260 2.070 5.667 4.300 0.4978 0.3955 -0.1681 + 108SER HG1 5261 2.001 5.639 4.361 0.5026 -0.4908 -0.5617 + 108SER C 5262 2.211 5.774 4.531 -0.7166 0.2636 0.7673 + 108SER O 5263 2.197 5.690 4.617 0.8003 -0.4881 0.1269 + 109LYS N 5264 2.334 5.806 4.497 -0.7706 1.3642 0.2466 + 109LYS HN 5265 2.356 5.853 4.412 -2.0484 -0.1690 -1.0087 + 109LYS CA 5266 2.451 5.747 4.561 0.2755 0.1946 0.1161 + 109LYS HA 5267 2.438 5.641 4.573 -3.1860 0.2013 -2.0904 + 109LYS CB 5268 2.576 5.779 4.469 0.1580 0.0536 -0.2805 + 109LYS HB1 5269 2.659 5.712 4.502 1.7154 2.4069 0.8019 + 109LYS HB2 5270 2.595 5.886 4.490 -0.2708 0.2497 -0.8497 + 109LYS CG 5271 2.552 5.763 4.320 -0.4036 -0.6477 0.2370 + 109LYS HG1 5272 2.472 5.835 4.291 -0.2942 0.0834 1.6505 + 109LYS HG2 5273 2.523 5.660 4.291 1.6451 -0.9907 -0.7803 + 109LYS CD 5274 2.676 5.783 4.232 0.5899 0.3496 0.3312 + 109LYS HD1 5275 2.753 5.707 4.258 1.1081 0.8497 0.2891 + 109LYS HD2 5276 2.727 5.875 4.269 0.7843 -0.0827 1.1828 + 109LYS CE 5277 2.645 5.801 4.076 0.7921 0.2069 0.0517 + 109LYS HE1 5278 2.577 5.888 4.064 -1.0584 -1.1445 0.2022 + 109LYS HE2 5279 2.612 5.709 4.022 1.6655 0.6608 -1.3105 + 109LYS NZ 5280 2.768 5.835 4.012 0.0454 0.6776 0.3997 + 109LYS HZ1 5281 2.790 5.930 4.049 -1.2701 0.6862 1.1987 + 109LYS HZ2 5282 2.758 5.832 3.908 -0.9403 0.3582 0.4975 + 109LYS HZ3 5283 2.845 5.770 4.039 1.5687 2.7200 1.2864 + 109LYS C 5284 2.452 5.800 4.703 0.0665 0.4587 -0.2207 + 109LYS O 5285 2.476 5.721 4.792 -0.6120 -0.2093 -0.1149 + 110THR N 5286 2.437 5.929 4.727 -0.6983 -0.1450 -0.0772 + 110THR HN 5287 2.431 5.998 4.655 -0.6674 1.0422 1.0144 + 110THR CA 5288 2.450 5.983 4.866 0.4300 0.2303 0.2966 + 110THR HA 5289 2.553 5.979 4.901 0.8210 -0.7726 -0.9224 + 110THR CB 5290 2.403 6.134 4.871 -0.0542 -0.2573 0.2572 + 110THR HB 5291 2.300 6.135 4.829 0.4690 -2.1153 -1.1968 + 110THR OG1 5292 2.482 6.207 4.778 -0.0128 -0.5608 0.4125 + 110THR HG1 5293 2.472 6.170 4.690 -0.1589 1.1852 -0.3591 + 110THR CG2 5294 2.416 6.202 5.003 0.3547 1.0725 -0.4898 + 110THR HG21 5295 2.410 6.313 4.994 -0.1682 0.9756 -1.5480 + 110THR HG22 5296 2.517 6.178 5.041 -0.4862 -0.5415 0.8718 + 110THR HG23 5297 2.339 6.172 5.078 -0.7813 0.6893 -1.7529 + 110THR C 5298 2.354 5.926 4.965 -0.6255 -0.0176 0.1657 + 110THR O 5299 2.394 5.895 5.077 0.6198 -0.3718 -0.3811 + 111PHE N 5300 2.231 5.894 4.929 -0.5904 -0.1816 -0.1894 + 111PHE HN 5301 2.191 5.937 4.848 0.8665 1.0405 -0.3050 + 111PHE CA 5302 2.144 5.805 4.999 -0.2331 0.1565 -0.0479 + 111PHE HA 5303 2.128 5.859 5.091 0.6299 0.2541 0.0558 + 111PHE CB 5304 2.014 5.809 4.918 0.2058 0.1966 0.5601 + 111PHE HB1 5305 2.029 5.783 4.810 -3.3054 -0.3902 0.0861 + 111PHE HB2 5306 1.967 5.909 4.928 0.6098 0.7930 -2.3451 + 111PHE CG 5307 1.916 5.699 4.955 -0.6415 -0.6610 -0.1953 + 111PHE CD1 5308 1.870 5.609 4.857 -0.2747 0.5290 0.2131 + 111PHE HD1 5309 1.903 5.615 4.754 0.3924 0.1121 0.3907 + 111PHE CE1 5310 1.782 5.509 4.890 0.3342 0.8910 -0.5519 + 111PHE HE1 5311 1.740 5.446 4.813 1.6878 -0.5874 -0.1351 + 111PHE CZ 5312 1.738 5.491 5.024 0.6968 -0.3634 -0.8590 + 111PHE HZ 5313 1.663 5.416 5.046 0.1053 0.4375 -0.0558 + 111PHE CD2 5314 1.869 5.688 5.086 0.9723 0.0622 -0.2135 + 111PHE HD2 5315 1.908 5.748 5.167 -0.9770 -1.0304 1.6578 + 111PHE CE2 5316 1.783 5.584 5.122 1.1800 -0.0882 0.4284 + 111PHE HE2 5317 1.735 5.581 5.218 -2.2798 0.9533 -1.0940 + 111PHE C 5318 2.197 5.664 5.031 0.0750 0.0398 -0.2130 + 111PHE O 5319 2.198 5.620 5.146 0.6037 -0.1964 -0.3595 + 112ILE N 5320 2.245 5.585 4.934 -0.2604 -0.4808 -0.5860 + 112ILE HN 5321 2.237 5.618 4.840 1.0630 -0.5242 -0.7359 + 112ILE CA 5322 2.306 5.453 4.950 -0.5148 -0.2190 0.3677 + 112ILE HA 5323 2.244 5.400 5.021 -2.9686 -2.2841 -3.0316 + 112ILE CB 5324 2.319 5.389 4.815 -0.4177 -0.0765 -0.2406 + 112ILE HB 5325 2.361 5.456 4.737 -2.3681 0.1951 -1.1107 + 112ILE CG2 5326 2.421 5.270 4.818 0.0216 -0.3893 0.3894 + 112ILE HG21 5327 2.522 5.314 4.827 -0.9707 2.0988 0.1527 + 112ILE HG22 5328 2.422 5.214 4.722 1.4376 0.7248 -0.2769 + 112ILE HG23 5329 2.415 5.199 4.903 0.0800 -1.5523 -0.5489 + 112ILE CG1 5330 2.186 5.341 4.757 -0.3977 0.2274 -0.3950 + 112ILE HG11 5331 2.200 5.291 4.658 -0.8505 2.6853 -1.7792 + 112ILE HG12 5332 2.115 5.422 4.733 -1.0564 -0.5455 -1.1375 + 112ILE CD 5333 2.118 5.232 4.851 0.2911 0.7619 0.1966 + 112ILE HD1 5334 2.188 5.156 4.890 -0.7109 -0.9304 -1.1642 + 112ILE HD2 5335 2.056 5.178 4.777 2.4529 1.7897 -2.5502 + 112ILE HD3 5336 2.065 5.281 4.936 -1.2472 0.9778 -0.8499 + 112ILE C 5337 2.434 5.469 5.033 0.2654 0.4144 -0.4438 + 112ILE O 5338 2.453 5.390 5.121 -0.2983 0.2734 0.0442 + 113TYR N 5339 2.522 5.569 5.012 0.2933 0.1583 -0.5324 + 113TYR HN 5340 2.518 5.635 4.938 0.0301 -0.7642 -1.3612 + 113TYR CA 5341 2.646 5.577 5.091 0.1803 -0.2128 0.4642 + 113TYR HA 5342 2.698 5.482 5.085 -0.5696 -0.6345 0.4952 + 113TYR CB 5343 2.740 5.693 5.045 -0.2794 0.1952 1.1535 + 113TYR HB1 5344 2.822 5.687 5.119 -0.1718 1.6071 1.1771 + 113TYR HB2 5345 2.706 5.798 5.040 1.3084 0.6976 0.3944 + 113TYR CG 5346 2.819 5.669 4.925 0.0617 -0.3955 0.0228 + 113TYR CD1 5347 2.930 5.752 4.894 0.0944 0.9595 -0.5684 + 113TYR HD1 5348 2.956 5.835 4.959 3.2086 1.4827 -2.2904 + 113TYR CE1 5349 3.003 5.738 4.778 -0.0304 0.4447 0.6725 + 113TYR HE1 5350 3.089 5.800 4.762 -0.3029 0.5568 -0.4277 + 113TYR CZ 5351 2.978 5.632 4.690 -0.7272 0.0923 0.0602 + 113TYR OH 5352 3.070 5.614 4.583 -0.0082 0.1239 -0.2392 + 113TYR HH 5353 3.125 5.691 4.568 0.5411 -0.0159 0.9046 + 113TYR CD2 5354 2.797 5.565 4.834 0.0857 0.5550 -0.0708 + 113TYR HD2 5355 2.716 5.496 4.852 0.3784 0.0174 -0.7511 + 113TYR CE2 5356 2.874 5.548 4.718 -0.4975 0.0835 0.5631 + 113TYR HE2 5357 2.864 5.458 4.659 -1.7106 0.0007 0.8643 + 113TYR C 5358 2.614 5.617 5.238 0.1248 -0.5360 0.2535 + 113TYR O 5359 2.662 5.550 5.328 0.1346 -0.3416 -0.0332 + 114ILE N 5360 2.532 5.723 5.260 1.2479 -0.4411 -0.0032 + 114ILE HN 5361 2.496 5.776 5.183 -1.8953 -1.3794 0.6420 + 114ILE CA 5362 2.483 5.751 5.399 0.6674 -0.6418 -0.2168 + 114ILE HA 5363 2.572 5.774 5.456 0.1107 2.0402 -0.2854 + 114ILE CB 5364 2.402 5.878 5.406 0.1972 0.7923 0.3455 + 114ILE HB 5365 2.315 5.861 5.338 0.2723 -0.6823 0.5790 + 114ILE CG2 5366 2.354 5.900 5.542 0.6421 0.2306 -0.0842 + 114ILE HG21 5367 2.277 5.827 5.575 1.3869 -0.2822 0.5598 + 114ILE HG22 5368 2.325 6.006 5.560 -0.1331 0.0536 -0.2671 + 114ILE HG23 5369 2.443 5.883 5.607 0.1253 -0.0009 0.5733 + 114ILE CG1 5370 2.499 5.993 5.354 -0.0482 -0.4364 0.0603 + 114ILE HG11 5371 2.534 5.982 5.249 2.1985 0.6597 0.6369 + 114ILE HG12 5372 2.591 5.991 5.416 1.3802 -0.1751 -1.9361 + 114ILE CD 5373 2.423 6.129 5.353 -0.2121 -0.0890 -0.1097 + 114ILE HD1 5374 2.432 6.160 5.459 -0.6466 1.2899 -0.4623 + 114ILE HD2 5375 2.313 6.121 5.341 -0.2143 -0.8568 0.3642 + 114ILE HD3 5376 2.481 6.204 5.295 2.7949 -2.1446 0.0208 + 114ILE C 5377 2.415 5.633 5.470 0.2392 0.8090 -0.2576 + 114ILE O 5378 2.449 5.597 5.587 -0.3405 0.0422 -0.2526 + 115LEU N 5379 2.335 5.557 5.395 0.5936 -0.1687 -0.8086 + 115LEU HN 5380 2.305 5.574 5.301 -1.3521 -0.5162 -0.2901 + 115LEU CA 5381 2.277 5.433 5.445 0.2724 1.1578 -0.2427 + 115LEU HA 5382 2.213 5.465 5.526 1.0423 -0.2460 0.9772 + 115LEU CB 5383 2.180 5.383 5.340 -1.0165 0.2305 0.2846 + 115LEU HB1 5384 2.236 5.346 5.252 1.6853 -0.6582 2.2116 + 115LEU HB2 5385 2.115 5.470 5.318 -3.7005 -1.5070 0.8153 + 115LEU CG 5386 2.095 5.258 5.374 -0.5888 -0.1146 1.0767 + 115LEU HG 5387 2.163 5.184 5.421 1.2799 -0.9814 -2.6979 + 115LEU CD1 5388 1.976 5.296 5.464 0.1121 -0.0951 -0.1241 + 115LEU HD11 5389 2.004 5.336 5.564 1.9587 0.6860 -0.9251 + 115LEU HD12 5390 1.910 5.208 5.479 -0.5097 0.5212 0.9219 + 115LEU HD13 5391 1.905 5.368 5.417 -1.1003 -1.8516 -1.0873 + 115LEU CD2 5392 2.041 5.186 5.247 0.1701 0.3498 0.0691 + 115LEU HD21 5393 2.111 5.166 5.163 -0.6310 -0.6563 -0.3807 + 115LEU HD22 5394 1.962 5.253 5.208 -0.1001 0.7056 1.1883 + 115LEU HD23 5395 1.992 5.087 5.262 1.9945 -0.9568 -1.9915 + 115LEU C 5396 2.383 5.327 5.482 -0.2889 0.1258 -0.4292 + 115LEU O 5397 2.379 5.280 5.599 0.3423 0.2831 0.6908 + 116ALA N 5398 2.482 5.306 5.400 0.6807 -0.2601 0.1190 + 116ALA HN 5399 2.481 5.346 5.308 0.9748 2.0338 1.0407 + 116ALA CA 5400 2.597 5.221 5.413 -0.1773 0.3319 -0.0069 + 116ALA HA 5401 2.557 5.124 5.437 -0.4746 0.5323 0.3228 + 116ALA CB 5402 2.668 5.214 5.279 1.0886 -0.1613 -0.1891 + 116ALA HB1 5403 2.740 5.131 5.291 0.6522 -1.0746 -3.0072 + 116ALA HB2 5404 2.716 5.305 5.237 -2.1896 0.8280 -2.2693 + 116ALA HB3 5405 2.598 5.191 5.195 1.6285 -1.2360 -0.3590 + 116ALA C 5406 2.685 5.256 5.526 -0.1145 -0.3083 -0.1764 + 116ALA O 5407 2.729 5.170 5.604 0.3984 0.8600 0.3259 + 117GLN N 5408 2.711 5.387 5.543 -0.2266 0.7558 -0.5681 + 117GLN HN 5409 2.672 5.454 5.480 0.4659 -0.2187 -2.0817 + 117GLN CA 5410 2.779 5.439 5.666 -0.5817 0.1764 -0.9037 + 117GLN HA 5411 2.871 5.382 5.664 -0.8813 -0.3597 -3.9378 + 117GLN CB 5412 2.790 5.592 5.652 0.1417 0.3978 -0.1150 + 117GLN HB1 5413 2.804 5.643 5.749 3.3402 -2.4049 1.0779 + 117GLN HB2 5414 2.694 5.620 5.603 -0.0295 -0.8853 -0.5406 + 117GLN CG 5415 2.908 5.619 5.549 0.5573 -0.3647 0.4883 + 117GLN HG1 5416 2.905 5.540 5.472 2.1340 0.4312 -0.4338 + 117GLN HG2 5417 3.012 5.625 5.586 0.7435 0.7608 -0.1613 + 117GLN CD 5418 2.875 5.764 5.488 0.3506 -0.0774 0.5599 + 117GLN OE1 5419 2.777 5.834 5.523 0.2383 0.7424 -0.6864 + 117GLN NE2 5420 2.957 5.787 5.382 0.3832 0.1569 -0.4013 + 117GLN HE21 5421 3.029 5.724 5.354 0.6580 0.0982 0.3998 + 117GLN HE22 5422 2.945 5.872 5.331 3.1644 0.2360 -1.0750 + 117GLN C 5423 2.709 5.399 5.793 -0.6406 -0.1370 -0.3091 + 117GLN O 5424 2.768 5.357 5.893 0.4522 -0.1518 -0.2533 + 118CYS N 5425 2.577 5.421 5.793 0.2174 0.6371 -0.1657 + 118CYS HN 5426 2.534 5.460 5.712 0.3750 0.2215 -0.4576 + 118CYS CA 5427 2.495 5.384 5.908 -0.5164 -0.0950 0.3874 + 118CYS HA 5428 2.544 5.438 5.988 -0.4776 0.7251 -0.1764 + 118CYS CB 5429 2.352 5.447 5.903 0.3779 -0.3427 -0.3427 + 118CYS HB1 5430 2.305 5.395 5.989 -0.0951 -3.1823 -2.1826 + 118CYS HB2 5431 2.297 5.409 5.815 0.8882 -0.1799 -0.7371 + 118CYS SG 5432 2.357 5.625 5.919 0.1309 0.0356 0.1005 + 118CYS HG1 5433 2.382 5.661 5.794 -0.9034 1.0974 0.1820 + 118CYS C 5434 2.480 5.233 5.939 0.3245 -0.2424 -0.1121 + 118CYS O 5435 2.490 5.189 6.053 0.2666 -0.4970 0.5212 + 119VAL N 5436 2.471 5.148 5.832 0.0592 -0.5567 0.7432 + 119VAL HN 5437 2.441 5.188 5.746 -0.6149 -2.0712 0.2430 + 119VAL CA 5438 2.485 5.006 5.839 -0.9763 0.6952 -0.3553 + 119VAL HA 5439 2.411 4.963 5.906 -0.6914 0.0977 -0.4154 + 119VAL CB 5440 2.453 4.943 5.706 0.0095 0.3082 -0.7650 + 119VAL HB 5441 2.510 4.999 5.628 0.8439 -0.7943 -0.9783 + 119VAL CG1 5442 2.486 4.793 5.694 -0.7278 1.6964 -0.6575 + 119VAL HG11 5443 2.416 4.737 5.761 -1.1170 2.0818 -0.7366 + 119VAL HG12 5444 2.595 4.782 5.712 -1.1545 -2.4154 0.4734 + 119VAL HG13 5445 2.459 4.754 5.594 1.7807 0.7147 -1.0190 + 119VAL CG2 5446 2.305 4.963 5.683 0.1729 -0.3993 0.1549 + 119VAL HG21 5447 2.272 4.899 5.598 -1.6726 -0.4029 0.8210 + 119VAL HG22 5448 2.284 5.066 5.648 -1.7312 -0.5560 0.6763 + 119VAL HG23 5449 2.235 4.951 5.768 0.6920 1.4782 0.8891 + 119VAL C 5450 2.621 4.957 5.892 0.4872 -0.4209 0.0583 + 119VAL O 5451 2.624 4.884 5.985 -0.3331 0.4949 -0.0808 + 120GLY N 5452 2.723 5.005 5.820 -0.1306 0.3427 -0.7920 + 120GLY HN 5453 2.704 5.067 5.744 -0.0004 -0.1750 -1.2540 + 120GLY CA 5454 2.864 4.969 5.852 -0.2434 -0.6324 0.1851 + 120GLY HA1 5455 2.930 5.018 5.782 -1.7254 -1.1969 -1.6872 + 120GLY HA2 5456 2.866 4.862 5.839 -0.2498 -0.5895 -0.1675 + 120GLY C 5457 2.907 4.999 5.999 0.6231 1.3371 -0.0268 + 120GLY O 5458 2.979 4.919 6.061 -0.4447 -0.3260 0.3503 + 121ALA N 5459 2.851 5.103 6.064 -0.3669 0.0771 0.6441 + 121ALA HN 5460 2.809 5.181 6.019 -1.2568 -1.2796 -0.9750 + 121ALA CA 5461 2.874 5.142 6.197 -0.2230 0.1207 -0.4736 + 121ALA HA 5462 2.978 5.164 6.214 -1.1668 3.5689 2.0289 + 121ALA CB 5463 2.790 5.266 6.230 -0.5445 -0.8794 0.3563 + 121ALA HB1 5464 2.815 5.309 6.329 0.9592 -0.4372 -0.1902 + 121ALA HB2 5465 2.681 5.247 6.228 -1.0770 1.9011 -0.9629 + 121ALA HB3 5466 2.808 5.352 6.163 -1.2581 0.0434 1.3288 + 121ALA C 5467 2.828 5.028 6.286 -0.2370 0.8033 -0.8600 + 121ALA O 5468 2.894 4.992 6.381 -0.7037 -0.0777 0.8091 + 122ILE N 5469 2.707 4.972 6.261 0.5678 0.3259 -0.1891 + 122ILE HN 5470 2.649 5.002 6.185 -0.4796 0.8194 0.7645 + 122ILE CA 5471 2.645 4.869 6.340 -0.1077 -0.2570 0.3332 + 122ILE HA 5472 2.638 4.892 6.446 1.3602 -0.2448 0.4581 + 122ILE CB 5473 2.500 4.840 6.296 0.1189 -0.1853 -0.4768 + 122ILE HB 5474 2.495 4.819 6.187 1.5920 0.0263 -0.6144 + 122ILE CG2 5475 2.441 4.723 6.369 -0.3104 -0.4931 0.6449 + 122ILE HG21 5476 2.335 4.723 6.335 -0.4708 -0.2851 1.1302 + 122ILE HG22 5477 2.450 4.724 6.480 -0.3409 -0.6147 0.6494 + 122ILE HG23 5478 2.489 4.627 6.340 1.0347 0.0769 0.9062 + 122ILE CG1 5479 2.412 4.969 6.331 0.1206 -0.0518 0.5192 + 122ILE HG11 5480 2.482 5.053 6.309 0.5659 -0.7907 -1.0135 + 122ILE HG12 5481 2.391 4.969 6.440 1.2783 -0.7200 0.7576 + 122ILE CD 5482 2.289 4.981 6.243 0.2721 0.1565 0.1752 + 122ILE HD1 5483 2.258 5.088 6.239 2.0961 0.7197 0.4932 + 122ILE HD2 5484 2.200 4.919 6.268 0.1743 -0.7304 -2.0850 + 122ILE HD3 5485 2.303 4.959 6.135 -2.4033 1.3220 -0.5017 + 122ILE C 5486 2.717 4.738 6.329 0.0213 -0.0472 -0.1978 + 122ILE O 5487 2.737 4.665 6.429 0.6035 -0.7110 0.3328 + 123PHE N 5488 2.777 4.711 6.209 0.8863 -0.2503 0.2471 + 123PHE HN 5489 2.760 4.780 6.139 -3.1886 -1.4984 -0.2750 + 123PHE CA 5490 2.848 4.595 6.169 0.1203 0.1053 -0.6914 + 123PHE HA 5491 2.791 4.507 6.198 2.4845 -1.4688 -0.5477 + 123PHE CB 5492 2.877 4.588 6.016 0.2242 0.0431 0.4404 + 123PHE HB1 5493 2.943 4.667 5.975 -1.7982 0.8321 -1.5238 + 123PHE HB2 5494 2.780 4.611 5.966 -1.3624 -2.5112 2.0708 + 123PHE CG 5495 2.919 4.451 5.966 0.8649 -0.6248 0.4612 + 123PHE CD1 5496 2.915 4.329 6.041 -0.7151 -0.3255 -0.0482 + 123PHE HD1 5497 2.861 4.326 6.135 0.9203 -0.2734 0.9418 + 123PHE CE1 5498 2.957 4.211 5.983 0.0325 0.6717 -0.3057 + 123PHE HE1 5499 2.950 4.118 6.038 -0.4470 1.4448 0.9849 + 123PHE CZ 5500 3.012 4.206 5.855 0.3042 -0.1594 0.5629 + 123PHE HZ 5501 3.064 4.115 5.831 0.1560 -0.2223 0.4727 + 123PHE CD2 5502 2.982 4.445 5.840 -0.1546 0.5019 -0.5112 + 123PHE HD2 5503 2.993 4.532 5.776 -2.1517 1.2704 0.0962 + 123PHE CE2 5504 3.026 4.325 5.782 -0.3572 0.6443 0.1727 + 123PHE HE2 5505 3.077 4.319 5.687 -0.9200 1.1265 -0.1727 + 123PHE C 5506 2.987 4.603 6.250 0.3238 -0.4199 -0.8718 + 123PHE O 5507 3.044 4.501 6.296 0.1906 -0.2220 -0.5554 + 124GLY N 5508 3.025 4.732 6.272 -0.0298 0.3573 0.5653 + 124GLY HN 5509 2.980 4.806 6.223 0.5279 0.3082 -0.0399 + 124GLY CA 5510 3.147 4.760 6.348 -0.5816 0.4860 0.2408 + 124GLY HA1 5511 3.167 4.865 6.358 0.7366 0.1822 1.1283 + 124GLY HA2 5512 3.230 4.701 6.313 0.4179 1.0940 1.4999 + 124GLY C 5513 3.135 4.730 6.489 0.4303 0.2115 0.8321 + 124GLY O 5514 3.218 4.669 6.549 0.2893 0.0124 -0.4182 + 125ALA N 5515 3.021 4.774 6.545 0.5586 0.6750 -0.0244 + 125ALA HN 5516 2.960 4.824 6.484 0.7571 2.4258 1.1285 + 125ALA CA 5517 2.976 4.759 6.683 -0.0737 0.5042 0.0575 + 125ALA HA 5518 3.048 4.802 6.751 0.2579 0.1732 -0.0799 + 125ALA CB 5519 2.853 4.845 6.721 -0.3958 -0.4995 0.0067 + 125ALA HB1 5520 2.885 4.951 6.726 0.7827 -0.8340 -0.0092 + 125ALA HB2 5521 2.803 4.818 6.816 1.1325 0.5221 1.1356 + 125ALA HB3 5522 2.773 4.847 6.644 0.2077 0.7034 -0.6156 + 125ALA C 5523 2.956 4.609 6.725 -0.7857 -0.7546 -0.0072 + 125ALA O 5524 3.023 4.561 6.821 0.7002 -0.2588 0.0354 + 126LEU N 5525 2.880 4.531 6.652 0.4337 -0.1527 0.8683 + 126LEU HN 5526 2.854 4.571 6.564 -1.0968 0.0134 1.3583 + 126LEU CA 5527 2.873 4.384 6.656 0.1785 0.2425 0.5216 + 126LEU HA 5528 2.840 4.356 6.755 0.4542 -0.7817 0.3354 + 126LEU CB 5529 2.773 4.327 6.559 -0.2347 0.0059 -0.5653 + 126LEU HB1 5530 2.764 4.218 6.577 0.6387 -0.1224 -0.8375 + 126LEU HB2 5531 2.820 4.341 6.459 2.5246 -0.7224 0.5437 + 126LEU CG 5532 2.634 4.397 6.576 0.1937 0.1014 0.6993 + 126LEU HG 5533 2.649 4.507 6.572 1.0190 -0.0091 -3.2588 + 126LEU CD1 5534 2.538 4.348 6.467 -0.9612 -0.7912 -0.4776 + 126LEU HD11 5535 2.447 4.412 6.469 -0.2106 0.3022 -0.1580 + 126LEU HD12 5536 2.513 4.240 6.475 -0.1231 -0.8835 1.0655 + 126LEU HD13 5537 2.581 4.370 6.367 0.9840 0.8092 0.6370 + 126LEU CD2 5538 2.572 4.369 6.711 -0.3831 -0.4366 0.0942 + 126LEU HD21 5539 2.476 4.421 6.732 -0.0251 1.2761 -2.1490 + 126LEU HD22 5540 2.646 4.397 6.789 0.3752 -1.9371 -0.0665 + 126LEU HD23 5541 2.553 4.260 6.715 0.8425 -0.6638 -0.0430 + 126LEU C 5542 3.007 4.307 6.640 -0.3991 -0.0470 -0.2579 + 126LEU O 5543 3.042 4.224 6.727 0.2348 0.1239 -0.3893 + 127ALA N 5544 3.096 4.347 6.550 0.4951 -0.0061 0.4497 + 127ALA HN 5545 3.071 4.412 6.479 -0.6337 -0.7156 0.1814 + 127ALA CA 5546 3.230 4.290 6.549 0.7717 -0.6500 0.2822 + 127ALA HA 5547 3.207 4.184 6.551 1.2606 -0.7487 0.6385 + 127ALA CB 5548 3.294 4.318 6.407 0.2775 -0.7240 0.1852 + 127ALA HB1 5549 3.298 4.428 6.389 0.9209 -0.6770 0.5764 + 127ALA HB2 5550 3.239 4.264 6.328 0.3925 0.6091 -0.8432 + 127ALA HB3 5551 3.399 4.285 6.396 -0.3434 -2.1470 -1.9398 + 127ALA C 5552 3.314 4.322 6.681 -0.5858 -0.2311 0.8045 + 127ALA O 5553 3.393 4.236 6.719 -0.0665 -0.8581 -0.0883 + 128LEU N 5554 3.301 4.443 6.734 0.0156 0.0097 -0.0517 + 128LEU HN 5555 3.241 4.514 6.697 1.6568 2.0268 0.8973 + 128LEU CA 5556 3.367 4.475 6.863 0.1557 -0.2041 -0.0043 + 128LEU HA 5557 3.472 4.456 6.847 0.0090 -0.2035 -1.0619 + 128LEU CB 5558 3.334 4.623 6.901 -0.3698 0.8660 -0.6856 + 128LEU HB1 5559 3.225 4.631 6.920 -0.0098 0.5297 1.8180 + 128LEU HB2 5560 3.358 4.687 6.813 -3.2602 -0.0071 -2.2294 + 128LEU CG 5561 3.406 4.683 7.023 -0.5233 -0.3246 0.8865 + 128LEU HG 5562 3.393 4.792 7.011 2.0924 -0.1948 -2.1730 + 128LEU CD1 5563 3.346 4.628 7.156 -0.0969 -0.0185 0.3652 + 128LEU HD11 5564 3.398 4.676 7.242 -1.1963 -0.9118 1.5601 + 128LEU HD12 5565 3.380 4.525 7.179 -2.2273 -0.5256 1.5631 + 128LEU HD13 5566 3.236 4.642 7.158 -0.3292 -1.7474 1.9272 + 128LEU CD2 5567 3.563 4.678 7.031 -0.4028 -0.1968 -0.6108 + 128LEU HD21 5568 3.587 4.575 7.067 0.4454 0.5235 0.9887 + 128LEU HD22 5569 3.610 4.746 7.105 -1.5466 -1.4304 1.3482 + 128LEU HD23 5570 3.611 4.695 6.932 2.8610 1.0786 1.0049 + 128LEU C 5571 3.312 4.385 6.965 0.1796 0.8638 0.1489 + 128LEU O 5572 3.386 4.323 7.040 0.0550 0.1010 0.7836 + 129LYS N 5573 3.183 4.363 6.968 0.4241 0.1342 0.6880 + 129LYS HN 5574 3.127 4.411 6.901 0.0054 -0.1163 0.8508 + 129LYS CA 5575 3.106 4.286 7.057 0.1034 -0.1082 -0.6447 + 129LYS HA 5576 3.133 4.318 7.157 -1.8739 -2.0388 0.6238 + 129LYS CB 5577 2.954 4.318 7.047 -0.2447 0.3297 -0.4158 + 129LYS HB1 5578 2.922 4.317 6.940 0.2727 2.7261 -0.6476 + 129LYS HB2 5579 2.948 4.420 7.089 2.5346 -0.4976 2.3122 + 129LYS CG 5580 2.850 4.229 7.125 0.0318 0.1715 0.2641 + 129LYS HG1 5581 2.851 4.121 7.101 -1.0431 0.0943 0.5138 + 129LYS HG2 5582 2.749 4.260 7.091 -0.5087 -2.7842 -1.1874 + 129LYS CD 5583 2.855 4.250 7.274 0.6354 -0.0668 0.2992 + 129LYS HD1 5584 2.859 4.357 7.303 -2.7940 -0.3095 2.1776 + 129LYS HD2 5585 2.937 4.193 7.324 1.1705 -0.3922 -0.9091 + 129LYS CE 5586 2.730 4.198 7.342 0.4588 0.5027 -0.2943 + 129LYS HE1 5587 2.632 4.236 7.306 -1.6126 -2.5023 1.7516 + 129LYS HE2 5588 2.728 4.213 7.452 -0.5066 0.9207 -0.3579 + 129LYS NZ 5589 2.718 4.051 7.321 -0.1566 -0.1916 -0.1091 + 129LYS HZ1 5590 2.767 3.993 7.392 -0.5935 1.3874 1.5864 + 129LYS HZ2 5591 2.749 4.014 7.230 0.4514 0.9841 -0.3984 + 129LYS HZ3 5592 2.623 4.010 7.334 0.0027 -0.6664 -0.4487 + 129LYS C 5593 3.145 4.143 7.056 0.7834 0.3070 -0.5777 + 129LYS O 5594 3.166 4.083 7.164 -0.3246 0.7819 0.0335 + 130ALA N 5595 3.166 4.089 6.935 -0.8595 -0.5344 -0.8608 + 130ALA HN 5596 3.144 4.152 6.860 1.8716 2.2989 0.4924 + 130ALA CA 5597 3.220 3.956 6.911 -0.3768 -0.5898 0.7379 + 130ALA HA 5598 3.158 3.895 6.974 0.4942 -1.6217 0.6318 + 130ALA CB 5599 3.204 3.904 6.765 0.3415 1.1037 0.1128 + 130ALA HB1 5600 3.231 3.797 6.769 -6.1868 -0.9165 1.0654 + 130ALA HB2 5601 3.262 3.968 6.694 -1.3009 1.8942 -0.5560 + 130ALA HB3 5602 3.100 3.906 6.728 -0.4918 -0.3730 2.2174 + 130ALA C 5603 3.364 3.928 6.962 0.3522 0.1146 0.6900 + 130ALA O 5604 3.399 3.814 6.986 -0.1503 -0.2238 0.5869 + 131VAL N 5605 3.446 4.028 6.990 -0.0618 -0.3341 -0.1173 + 131VAL HN 5606 3.432 4.119 6.951 -1.4228 0.2837 1.6552 + 131VAL CA 5607 3.566 4.019 7.066 0.2373 -0.8951 -0.0341 + 131VAL HA 5608 3.610 3.922 7.052 -0.1412 -1.0360 -0.2703 + 131VAL CB 5609 3.670 4.126 7.013 0.0609 -0.0031 0.0094 + 131VAL HB 5610 3.634 4.231 7.020 -0.3390 -0.0775 -0.7996 + 131VAL CG1 5611 3.797 4.120 7.099 -0.0038 0.5276 0.1470 + 131VAL HG11 5612 3.834 4.016 7.110 0.2115 0.3834 -1.5590 + 131VAL HG12 5613 3.782 4.170 7.197 0.9372 0.7147 0.2053 + 131VAL HG13 5614 3.880 4.175 7.048 -0.6196 -0.7061 -2.3469 + 131VAL CG2 5615 3.712 4.098 6.872 0.0425 0.2687 -0.1170 + 131VAL HG21 5616 3.767 4.191 6.843 2.1349 -0.5158 1.0984 + 131VAL HG22 5617 3.626 4.089 6.802 -1.2142 3.1093 0.9096 + 131VAL HG23 5618 3.779 4.009 6.872 0.0164 0.2184 -1.6275 + 131VAL C 5619 3.557 4.036 7.220 -0.0483 -1.2416 -0.1955 + 131VAL O 5620 3.622 3.973 7.302 -0.2303 0.3943 -0.1255 + 132VAL N 5621 3.467 4.125 7.265 -0.0936 -0.2661 0.6506 + 132VAL HN 5622 3.409 4.179 7.205 0.2349 -0.4715 0.1424 + 132VAL CA 5623 3.465 4.153 7.411 -0.2211 -0.0832 -0.1477 + 132VAL HA 5624 3.562 4.130 7.452 0.5049 0.6845 -1.3911 + 132VAL CB 5625 3.435 4.301 7.438 0.0926 -0.4493 -0.4048 + 132VAL HB 5626 3.437 4.318 7.547 -1.0635 -1.7588 -0.1502 + 132VAL CG1 5627 3.530 4.393 7.357 -0.2085 0.0526 0.3387 + 132VAL HG11 5628 3.499 4.499 7.363 -0.3510 -0.0308 1.2093 + 132VAL HG12 5629 3.535 4.366 7.249 -2.8916 2.1195 -0.3906 + 132VAL HG13 5630 3.631 4.380 7.401 -0.1990 -0.4136 0.1862 + 132VAL CG2 5631 3.293 4.349 7.396 0.2671 -0.5723 -0.0742 + 132VAL HG21 5632 3.201 4.299 7.433 0.0237 -0.2500 -0.2284 + 132VAL HG22 5633 3.294 4.344 7.285 -1.1795 1.2912 -0.2212 + 132VAL HG23 5634 3.291 4.460 7.407 0.3922 -0.4725 -0.9517 + 132VAL C 5635 3.363 4.070 7.486 0.2675 -0.2375 -0.4752 + 132VAL O 5636 3.387 4.034 7.605 0.1123 -0.1437 0.3646 + 133ASN N 5637 3.252 4.033 7.421 0.0970 0.0680 -0.0139 + 133ASN HN 5638 3.247 4.062 7.326 2.6191 -0.4821 -0.3966 + 133ASN CA 5639 3.147 3.951 7.469 -0.0961 0.3184 0.2616 + 133ASN HA 5640 3.065 3.937 7.399 -0.3693 -1.4736 0.8871 + 133ASN CB 5641 3.199 3.808 7.500 0.7996 0.9858 -0.3355 + 133ASN HB1 5642 3.128 3.758 7.569 0.8500 0.8220 -0.4032 + 133ASN HB2 5643 3.300 3.795 7.545 0.1148 -1.5553 0.6469 + 133ASN CG 5644 3.200 3.715 7.370 -0.0730 0.6480 0.5108 + 133ASN OD1 5645 3.207 3.592 7.373 0.1348 0.1630 -0.3124 + 133ASN ND2 5646 3.183 3.773 7.252 -0.5802 0.1125 0.2726 + 133ASN HD21 5647 3.178 3.718 7.169 -1.3545 0.1396 0.2900 + 133ASN HD22 5648 3.174 3.872 7.256 -0.6680 0.2163 -1.7889 + 133ASN C 5649 3.065 4.005 7.597 -0.1748 -0.0063 0.5451 + 133ASN O 5650 3.003 4.115 7.589 0.1450 -0.1029 0.2768 + 134SER N 5651 3.053 3.934 7.712 0.3852 -0.2414 -0.1839 + 134SER HN 5652 3.100 3.847 7.722 -2.7432 -1.9757 0.9840 + 134SER CA 5653 2.966 3.971 7.817 -0.2799 0.0773 -0.9672 + 134SER HA 5654 2.870 4.003 7.781 -0.1612 1.2615 -0.2854 + 134SER CB 5655 2.951 3.847 7.906 0.4146 0.2962 0.3744 + 134SER HB1 5656 2.918 3.765 7.839 -4.8838 2.0257 0.3666 + 134SER HB2 5657 2.873 3.860 7.984 1.0988 0.1830 1.0877 + 134SER OG 5658 3.069 3.806 7.973 -0.0213 0.2260 0.3520 + 134SER HG1 5659 3.132 3.770 7.911 -0.4495 -0.2930 0.2070 + 134SER C 5660 3.019 4.086 7.906 -0.5569 -0.1544 -0.0469 + 134SER O 5661 2.948 4.153 7.985 0.0796 0.2693 -0.2292 + 135GLU N 5662 3.144 4.126 7.887 -0.8073 -0.2699 0.2078 + 135GLU HN 5663 3.195 4.078 7.816 1.1499 0.6250 0.9011 + 135GLU CA 5664 3.215 4.236 7.950 -0.2057 -0.5680 -0.0834 + 135GLU HA 5665 3.208 4.225 8.057 -1.5043 0.6431 -0.0181 + 135GLU CB 5666 3.363 4.231 7.917 -0.7955 0.8713 -0.4216 + 135GLU HB1 5667 3.407 4.315 7.975 2.4800 -0.0143 -1.4122 + 135GLU HB2 5668 3.370 4.252 7.808 0.3430 0.5644 -0.4255 + 135GLU CG 5669 3.426 4.094 7.948 0.7413 0.2465 -0.2803 + 135GLU HG1 5670 3.404 4.024 7.864 2.1907 -0.8494 0.2212 + 135GLU HG2 5671 3.363 4.057 8.032 -0.8972 -0.8511 -1.9025 + 135GLU CD 5672 3.566 4.081 7.993 0.4525 -0.7365 0.4873 + 135GLU OE1 5673 3.578 4.053 8.115 -0.8795 0.0032 0.1621 + 135GLU OE2 5674 3.663 4.073 7.914 1.1651 -0.2639 -0.1478 + 135GLU C 5675 3.153 4.364 7.918 0.8874 0.5160 0.5473 + 135GLU O 5676 3.133 4.451 7.999 -0.4658 -0.5998 -0.2195 + 136ILE N 5677 3.101 4.388 7.790 0.1129 0.0165 0.0320 + 136ILE HN 5678 3.105 4.324 7.715 0.5917 1.0813 -0.8840 + 136ILE CA 5679 3.047 4.522 7.755 -0.5358 0.2100 0.0145 + 136ILE HA 5680 3.117 4.598 7.787 -2.7071 1.3820 2.4064 + 136ILE CB 5681 3.032 4.563 7.617 -0.3286 0.6203 0.2687 + 136ILE HB 5682 3.113 4.522 7.554 -1.4275 -2.8892 0.8894 + 136ILE CG2 5683 2.918 4.489 7.545 -0.2777 0.3223 -0.5565 + 136ILE HG21 5684 2.919 4.508 7.435 2.5703 -2.2049 -1.0989 + 136ILE HG22 5685 2.815 4.517 7.576 -0.1029 0.0638 0.2601 + 136ILE HG23 5686 2.931 4.379 7.549 -1.2498 0.1685 -1.1931 + 136ILE CG1 5687 3.017 4.710 7.574 -0.0818 -0.3115 0.4237 + 136ILE HG11 5688 3.048 4.783 7.651 -0.8982 -0.9890 1.4311 + 136ILE HG12 5689 2.908 4.734 7.577 0.2616 1.9772 -1.7454 + 136ILE CD 5690 3.079 4.746 7.434 0.1846 -0.5209 -0.2525 + 136ILE HD1 5691 3.029 4.840 7.402 0.5995 -0.0601 0.4094 + 136ILE HD2 5692 3.058 4.661 7.367 -1.2743 0.4726 -1.1016 + 136ILE HD3 5693 3.188 4.769 7.429 -0.3056 1.7092 -2.9363 + 136ILE C 5694 2.925 4.559 7.831 -0.2780 -0.9891 0.1160 + 136ILE O 5695 2.888 4.676 7.841 0.2365 -0.1041 0.1129 + 137GLU N 5696 2.863 4.457 7.897 0.4179 0.8295 -0.0164 + 137GLU HN 5697 2.896 4.363 7.887 0.5953 1.0424 -1.8460 + 137GLU CA 5698 2.727 4.469 7.956 0.0613 0.1756 0.2246 + 137GLU HA 5699 2.659 4.504 7.880 -2.4609 -1.2236 1.6837 + 137GLU CB 5700 2.672 4.326 7.997 -0.2186 -0.3324 0.0534 + 137GLU HB1 5701 2.575 4.348 8.047 -0.2900 -0.0591 -0.1979 + 137GLU HB2 5702 2.739 4.284 8.074 0.0163 2.0843 1.2376 + 137GLU CG 5703 2.648 4.233 7.876 0.5739 -0.0736 -0.4310 + 137GLU HG1 5704 2.743 4.220 7.821 1.5300 1.6318 0.7357 + 137GLU HG2 5705 2.580 4.284 7.803 -0.3358 0.1455 0.5425 + 137GLU CD 5706 2.585 4.105 7.918 -0.2841 -0.4597 -0.8445 + 137GLU OE1 5707 2.551 4.015 7.833 0.4162 -0.2538 -0.2671 + 137GLU OE2 5708 2.570 4.076 8.043 -0.1912 -0.6191 -0.0431 + 137GLU C 5709 2.720 4.560 8.079 -1.0260 -0.4031 0.2372 + 137GLU O 5710 2.622 4.622 8.106 -0.2650 -0.1968 -0.6117 + 138LYS N 5711 2.833 4.562 8.156 -0.6983 -0.3705 -0.6760 + 138LYS HN 5712 2.897 4.492 8.125 -2.1714 -1.7834 -0.6236 + 138LYS CA 5713 2.833 4.602 8.297 -0.6082 0.2777 -0.1489 + 138LYS HA 5714 2.764 4.683 8.311 -0.4142 0.5744 -0.8921 + 138LYS CB 5715 2.798 4.474 8.394 -0.0753 -0.3237 -0.9460 + 138LYS HB1 5716 2.695 4.443 8.365 -1.8411 2.1545 2.0155 + 138LYS HB2 5717 2.787 4.526 8.492 -0.8192 -2.0300 -0.0647 + 138LYS CG 5718 2.887 4.355 8.413 0.1640 -0.4131 -0.3113 + 138LYS HG1 5719 2.840 4.282 8.483 -0.8198 -0.1870 -0.7235 + 138LYS HG2 5720 2.975 4.395 8.469 -1.5429 0.8962 1.5816 + 138LYS CD 5721 2.946 4.284 8.299 0.1357 -0.5795 0.2019 + 138LYS HD1 5722 2.997 4.364 8.240 -0.0324 0.4034 1.3473 + 138LYS HD2 5723 2.880 4.245 8.219 0.4100 0.1926 -0.4171 + 138LYS CE 5724 3.051 4.180 8.338 -0.1320 -0.8353 0.4237 + 138LYS HE1 5725 3.111 4.230 8.417 0.3320 1.7259 -1.4061 + 138LYS HE2 5726 3.117 4.164 8.249 -0.7341 3.1008 -0.9351 + 138LYS NZ 5727 2.990 4.055 8.382 0.9047 0.1251 0.0200 + 138LYS HZ1 5728 2.921 4.066 8.459 -2.8758 1.3132 -3.2289 + 138LYS HZ2 5729 3.059 3.980 8.400 -1.1851 -1.7966 0.4886 + 138LYS HZ3 5730 2.927 4.024 8.305 0.3137 0.1714 0.4772 + 138LYS C 5731 2.975 4.633 8.342 0.2358 0.0293 0.3852 + 138LYS O 5732 2.995 4.703 8.443 0.1967 0.5064 0.3755 + 139THR N 5733 3.072 4.589 8.266 -1.1210 0.3027 -0.6495 + 139THR HN 5734 3.055 4.526 8.191 0.8646 -1.9424 0.6673 + 139THR CA 5735 3.218 4.624 8.287 -0.1082 -0.4330 -0.3286 + 139THR HA 5736 3.228 4.661 8.388 1.0724 -0.6693 -0.3355 + 139THR CB 5737 3.310 4.509 8.265 0.5196 0.2780 -0.3143 + 139THR HB 5738 3.315 4.473 8.160 1.5918 -1.7059 0.3621 + 139THR OG1 5739 3.266 4.395 8.341 -0.1676 0.1476 0.1209 + 139THR HG1 5740 3.324 4.321 8.323 0.8247 0.8423 0.4151 + 139THR CG2 5741 3.447 4.549 8.324 -0.1399 -0.0074 -0.3787 + 139THR HG21 5742 3.499 4.618 8.253 2.1108 0.4244 1.5844 + 139THR HG22 5743 3.515 4.462 8.334 1.8441 1.4107 -0.9479 + 139THR HG23 5744 3.442 4.601 8.422 -1.9093 0.4893 -0.6947 + 139THR C 5745 3.254 4.737 8.193 0.0999 -0.6066 0.1608 + 139THR O 5746 3.289 4.850 8.236 -0.4830 0.5953 -0.3807 + 140TYR N 5747 3.247 4.724 8.055 0.1246 -0.1448 0.5463 + 140TYR HN 5748 3.226 4.634 8.019 0.6885 0.4187 -1.3097 + 140TYR CA 5749 3.272 4.836 7.968 -0.1447 -0.8998 -0.0120 + 140TYR HA 5750 3.347 4.900 8.012 2.1397 -1.0614 -3.2745 + 140TYR CB 5751 3.351 4.809 7.834 -0.4647 -0.4819 0.4595 + 140TYR HB1 5752 3.404 4.902 7.802 1.1410 -1.2449 0.8160 + 140TYR HB2 5753 3.284 4.781 7.750 0.1023 -3.1969 0.8412 + 140TYR CG 5754 3.451 4.695 7.861 -0.3343 -0.1796 0.5771 + 140TYR CD1 5755 3.541 4.694 7.963 -1.0182 0.0248 0.5758 + 140TYR HD1 5756 3.555 4.776 8.031 -0.0057 0.0777 0.3087 + 140TYR CE1 5757 3.640 4.587 7.969 -0.0251 -0.0883 0.2988 + 140TYR HE1 5758 3.720 4.590 8.042 -0.8543 -1.5995 1.3115 + 140TYR CZ 5759 3.647 4.486 7.874 0.7431 -0.0789 0.3630 + 140TYR OH 5760 3.742 4.384 7.891 -0.7656 0.2991 0.1438 + 140TYR HH 5761 3.725 4.336 7.809 -0.1022 0.7602 -0.2672 + 140TYR CD2 5762 3.454 4.587 7.771 -0.0897 -0.6626 1.0106 + 140TYR HD2 5763 3.384 4.587 7.688 2.1926 -1.1975 -1.0151 + 140TYR CE2 5764 3.548 4.486 7.775 0.2046 -0.2468 -0.2763 + 140TYR HE2 5765 3.545 4.412 7.697 -3.9602 0.4628 -0.9956 + 140TYR C 5766 3.137 4.912 7.927 -0.2071 -0.2926 1.2734 + 140TYR O 5767 3.126 4.964 7.812 0.1114 0.2810 -0.3263 + 141SER N 5768 3.030 4.911 8.015 -0.4870 -0.2647 0.3359 + 141SER HN 5769 3.034 4.872 8.106 2.0853 0.3671 0.5500 + 141SER CA 5770 2.914 4.988 7.983 0.4828 -0.5352 0.6900 + 141SER HA 5771 2.882 4.957 7.884 -2.4316 0.2610 1.2995 + 141SER CB 5772 2.795 4.959 8.091 0.1431 -0.3317 0.1796 + 141SER HB1 5773 2.780 4.852 8.067 1.3577 -0.1838 -1.4425 + 141SER HB2 5774 2.702 5.014 8.063 1.3424 0.7777 -1.9123 + 141SER OG 5775 2.822 4.990 8.226 -0.8432 -0.2633 0.1576 + 141SER HG1 5776 2.775 4.935 8.289 2.5097 -3.1522 0.4932 + 141SER C 5777 2.936 5.141 7.971 0.2909 0.3124 -0.8897 + 141SER O 5778 2.895 5.207 7.875 -0.7386 0.0842 0.0706 + 142LEU N 5779 3.009 5.199 8.072 -0.0361 -0.1850 0.1294 + 142LEU HN 5780 3.053 5.140 8.141 -0.9274 -1.7959 -0.6219 + 142LEU CA 5781 3.055 5.337 8.072 0.7156 0.4089 0.5324 + 142LEU HA 5782 2.970 5.383 8.025 -0.5712 -0.7210 1.6775 + 142LEU CB 5783 3.104 5.379 8.219 -0.0497 -0.2747 0.0285 + 142LEU HB1 5784 3.180 5.302 8.246 0.9221 0.3911 -0.7434 + 142LEU HB2 5785 3.016 5.370 8.286 -2.7129 2.7037 -2.7383 + 142LEU CG 5786 3.169 5.515 8.235 -0.3579 0.0114 -0.0422 + 142LEU HG 5787 3.247 5.537 8.158 -0.7966 0.6259 -0.3249 + 142LEU CD1 5788 3.069 5.624 8.221 0.4001 0.1608 -0.4888 + 142LEU HD11 5789 3.105 5.729 8.223 -0.0099 0.3103 -0.6480 + 142LEU HD12 5790 2.994 5.625 8.303 0.3008 1.3266 -0.5765 + 142LEU HD13 5791 3.025 5.611 8.120 -1.2803 -0.5302 0.2944 + 142LEU CD2 5792 3.243 5.518 8.370 0.4417 0.1696 0.1871 + 142LEU HD21 5793 3.161 5.502 8.443 0.9561 -0.0572 0.7192 + 142LEU HD22 5794 3.287 5.619 8.381 -0.4083 0.4125 1.5901 + 142LEU HD23 5795 3.320 5.439 8.379 -0.1761 -0.5984 -0.9614 + 142LEU C 5796 3.168 5.368 7.972 0.2063 -0.2238 0.1254 + 142LEU O 5797 3.190 5.479 7.923 0.1219 -0.7359 -0.0638 + 143GLY N 5798 3.257 5.271 7.951 -0.5515 0.9251 0.4361 + 143GLY HN 5799 3.251 5.186 8.002 1.4603 -0.1603 -0.9881 + 143GLY CA 5800 3.372 5.266 7.864 0.5203 -0.1525 -0.0111 + 143GLY HA1 5801 3.433 5.181 7.891 1.9882 0.0256 -2.4421 + 143GLY HA2 5802 3.413 5.366 7.869 -1.9642 0.8779 2.7714 + 143GLY C 5803 3.324 5.250 7.715 -0.1979 -0.6300 0.3014 + 143GLY O 5804 3.399 5.266 7.618 -0.3245 -0.2636 0.3396 + 144GLY N 5805 3.194 5.213 7.695 0.0303 -0.5289 0.1868 + 144GLY HN 5806 3.128 5.202 7.769 -1.8179 0.4282 -1.2259 + 144GLY CA 5807 3.142 5.182 7.565 -0.5847 -0.3740 0.1516 + 144GLY HA1 5808 3.071 5.102 7.581 0.4511 -1.6648 -1.2987 + 144GLY HA2 5809 3.220 5.153 7.496 -1.0027 -1.9828 0.3208 + 144GLY C 5810 3.078 5.305 7.500 0.2417 0.1098 -0.5903 + 144GLY O 5811 3.144 5.397 7.448 -0.0198 0.0654 0.3150 + 145CYS N 5812 2.946 5.298 7.492 0.4889 0.7354 -0.2678 + 145CYS HN 5813 2.903 5.216 7.529 1.6075 -0.2332 -1.0410 + 145CYS CA 5814 2.860 5.398 7.435 -0.2755 0.4429 0.2383 + 145CYS HA 5815 2.905 5.417 7.339 -0.3067 -1.7095 -0.2438 + 145CYS CB 5816 2.708 5.348 7.413 -0.2548 -0.1410 -0.0655 + 145CYS HB1 5817 2.682 5.292 7.505 -0.4058 -0.2970 -0.2019 + 145CYS HB2 5818 2.718 5.271 7.333 1.7167 -1.2865 1.1817 + 145CYS SG 5819 2.569 5.456 7.383 0.3726 0.1394 -0.2110 + 145CYS HG1 5820 2.577 5.512 7.503 -0.8721 0.3721 -0.2264 + 145CYS C 5821 2.876 5.527 7.522 0.1435 -0.3563 -0.1940 + 145CYS O 5822 2.892 5.512 7.648 0.6257 0.3048 1.2261 + 146THR N 5823 2.872 5.649 7.463 0.0065 0.7929 -0.5600 + 146THR HN 5824 2.824 5.651 7.375 1.0955 -1.2928 -1.2763 + 146THR CA 5825 2.902 5.776 7.527 -0.5190 0.8817 -0.0632 + 146THR HA 5826 2.922 5.762 7.632 -0.1235 0.5074 -0.1856 + 146THR CB 5827 3.023 5.843 7.474 -0.0649 -0.7310 -0.6250 + 146THR HB 5828 3.004 5.897 7.379 -2.0322 -1.0141 -0.4311 + 146THR OG1 5829 3.127 5.747 7.460 0.4787 0.5821 -0.2514 + 146THR HG1 5830 3.125 5.685 7.533 -4.0336 0.7039 0.0126 + 146THR CG2 5831 3.062 5.957 7.560 0.0610 0.0391 -0.0505 + 146THR HG21 5832 3.149 6.007 7.514 0.6041 -1.0975 -0.2974 + 146THR HG22 5833 3.103 5.924 7.658 2.6930 -0.5128 -1.2684 + 146THR HG23 5834 2.985 6.036 7.571 0.3609 0.7329 -2.4893 + 146THR C 5835 2.785 5.869 7.516 0.0637 -0.1252 0.3184 + 146THR O 5836 2.723 5.897 7.413 0.6199 -0.4281 -0.0048 + 147LEU N 5837 2.730 5.907 7.632 0.7543 0.0341 -0.2905 + 147LEU HN 5838 2.785 5.885 7.712 1.3626 0.1664 -0.6700 + 147LEU CA 5839 2.606 5.987 7.650 0.0100 0.8222 -0.4605 + 147LEU HA 5840 2.579 6.040 7.559 -0.2249 0.1656 -0.7780 + 147LEU CB 5841 2.496 5.889 7.697 0.5179 0.3598 0.2183 + 147LEU HB1 5842 2.412 5.961 7.706 -0.8413 -1.2326 0.9064 + 147LEU HB2 5843 2.538 5.857 7.795 0.5077 0.7349 0.3466 + 147LEU CG 5844 2.466 5.767 7.609 -0.4579 0.2176 0.0836 + 147LEU HG 5845 2.556 5.704 7.596 0.8368 2.1469 -0.7517 + 147LEU CD1 5846 2.358 5.684 7.687 0.0951 0.0422 -0.0114 + 147LEU HD11 5847 2.270 5.746 7.718 0.5196 0.4224 0.4516 + 147LEU HD12 5848 2.396 5.651 7.786 -0.4397 0.3353 0.2956 + 147LEU HD13 5849 2.321 5.598 7.627 0.9359 -0.9902 0.9156 + 147LEU CD2 5850 2.404 5.808 7.479 -0.8969 0.6631 -0.4985 + 147LEU HD21 5851 2.474 5.866 7.415 1.3776 -0.3787 0.9177 + 147LEU HD22 5852 2.315 5.874 7.489 -1.2436 0.0245 1.0054 + 147LEU HD23 5853 2.373 5.716 7.425 1.0310 -1.4912 1.8585 + 147LEU C 5854 2.631 6.088 7.757 -0.3873 0.1171 -0.5318 + 147LEU O 5855 2.726 6.075 7.843 -0.0299 -0.0793 -0.1734 + 148THR N 5856 2.559 6.205 7.754 -0.2837 0.3474 0.3638 + 148THR HN 5857 2.495 6.216 7.678 0.8468 1.8590 -0.4237 + 148THR CA 5858 2.565 6.307 7.860 0.0702 -0.4508 -0.2012 + 148THR HA 5859 2.671 6.325 7.850 0.3594 -1.7995 0.2562 + 148THR CB 5860 2.487 6.429 7.832 -0.1782 -0.1427 0.1168 + 148THR HB 5861 2.380 6.398 7.834 -0.3410 0.2855 -0.8898 + 148THR OG1 5862 2.518 6.482 7.705 -0.3451 0.2812 0.0985 + 148THR HG1 5863 2.476 6.425 7.640 -2.5522 2.6724 -0.7260 + 148THR CG2 5864 2.503 6.540 7.931 -0.3342 0.3593 -0.0964 + 148THR HG21 5865 2.444 6.517 8.023 -2.6379 3.2230 -0.7097 + 148THR HG22 5866 2.448 6.631 7.901 -2.1373 -0.6705 -0.0580 + 148THR HG23 5867 2.609 6.556 7.959 0.3123 -1.4551 -1.3566 + 148THR C 5868 2.542 6.249 7.999 0.5334 -0.7696 -0.1777 + 148THR O 5869 2.611 6.281 8.097 0.9869 -1.0775 -0.5958 + 149ILE N 5870 2.444 6.160 8.003 -0.1668 0.9218 -0.5009 + 149ILE HN 5871 2.385 6.152 7.923 -0.4061 0.5672 -0.2933 + 149ILE CA 5872 2.410 6.091 8.125 -0.2781 0.6447 -0.2404 + 149ILE HA 5873 2.475 6.116 8.208 -1.0138 0.1325 0.5104 + 149ILE CB 5874 2.265 6.092 8.172 0.0765 0.5357 -0.5449 + 149ILE HB 5875 2.203 6.057 8.088 -1.4712 2.7412 -0.3945 + 149ILE CG2 5876 2.251 6.015 8.302 0.9523 -0.0775 0.3778 + 149ILE HG21 5877 2.284 5.909 8.295 1.5396 0.0597 0.9615 + 149ILE HG22 5878 2.144 6.004 8.328 1.1869 0.3727 1.6078 + 149ILE HG23 5879 2.299 6.064 8.390 -2.1925 -0.0273 2.2260 + 149ILE CG1 5880 2.210 6.242 8.196 -0.7875 0.6905 0.1893 + 149ILE HG11 5881 2.244 6.314 8.118 0.0813 1.1607 0.9886 + 149ILE HG12 5882 2.258 6.274 8.291 -0.8390 -1.6246 1.0633 + 149ILE CD 5883 2.062 6.258 8.207 0.2420 0.0592 -0.1357 + 149ILE HD1 5884 2.047 6.367 8.222 0.9752 0.0109 1.1132 + 149ILE HD2 5885 2.013 6.214 8.297 -0.6213 0.3064 -0.4769 + 149ILE HD3 5886 2.000 6.210 8.129 -0.1597 0.7796 -0.2692 + 149ILE C 5887 2.441 5.947 8.091 0.9541 -0.3293 0.3299 + 149ILE O 5888 2.393 5.897 7.991 -0.7084 -0.3265 0.4423 + 150VAL N 5889 2.524 5.879 8.173 0.1302 -0.8004 0.5270 + 150VAL HN 5890 2.563 5.911 8.259 -0.4695 -2.1310 1.3239 + 150VAL CA 5891 2.568 5.744 8.151 -0.3052 0.1952 -0.1612 + 150VAL HA 5892 2.629 5.759 8.064 0.5451 0.7811 0.5223 + 150VAL CB 5893 2.662 5.687 8.255 0.0971 0.1073 0.9657 + 150VAL HB 5894 2.702 5.592 8.215 -0.4116 1.0355 -1.9870 + 150VAL CG1 5895 2.778 5.787 8.266 -0.7214 0.2857 0.0273 + 150VAL HG11 5896 2.849 5.766 8.183 -0.5410 0.4850 0.1309 + 150VAL HG12 5897 2.843 5.770 8.355 -0.5267 -1.3918 -0.4068 + 150VAL HG13 5898 2.748 5.894 8.277 -1.2971 0.1069 0.2374 + 150VAL CG2 5899 2.578 5.673 8.385 0.1106 -0.2255 -0.0709 + 150VAL HG21 5900 2.645 5.641 8.467 0.9250 1.1943 -0.1393 + 150VAL HG22 5901 2.490 5.605 8.380 0.1940 -0.3079 -0.4049 + 150VAL HG23 5902 2.546 5.773 8.423 1.4435 0.9443 -1.8392 + 150VAL C 5903 2.464 5.645 8.115 0.1260 0.5194 -0.2508 + 150VAL O 5904 2.349 5.644 8.165 0.3923 -0.3504 0.3979 + 151ALA N 5905 2.500 5.543 8.029 0.0022 0.4822 0.4525 + 151ALA HN 5906 2.591 5.547 7.988 0.8748 -1.0701 2.0665 + 151ALA CA 5907 2.420 5.433 7.977 -0.3459 -0.0580 -0.0973 + 151ALA HA 5908 2.335 5.478 7.929 -0.5704 -2.5582 -2.2870 + 151ALA CB 5909 2.499 5.362 7.865 -0.6220 -0.2047 0.4980 + 151ALA HB1 5910 2.441 5.309 7.785 0.1009 -1.0314 0.5070 + 151ALA HB2 5911 2.583 5.309 7.914 -2.5672 -3.0848 1.0285 + 151ALA HB3 5912 2.555 5.434 7.801 2.1449 -2.1320 0.5589 + 151ALA C 5913 2.364 5.344 8.079 -0.0929 -0.2846 -1.1222 + 151ALA O 5914 2.247 5.313 8.061 0.1356 -0.4186 -0.0334 + 152PRO N 5915 2.427 5.295 8.187 0.2866 -0.0622 -0.0568 + 152PRO CD 5916 2.569 5.326 8.227 -0.1184 0.0200 0.3812 + 152PRO HD1 5917 2.558 5.420 8.285 -0.8795 0.1644 0.0144 + 152PRO HD2 5918 2.625 5.336 8.132 -0.0042 -1.8483 0.2021 + 152PRO CA 5919 2.360 5.217 8.291 0.4323 -0.1952 -0.0845 + 152PRO HA 5920 2.318 5.127 8.249 1.3171 -1.2589 1.1788 + 152PRO CB 5921 2.476 5.178 8.383 -0.8514 0.3991 -0.7478 + 152PRO HB1 5922 2.472 5.079 8.432 -1.0382 1.1257 0.7519 + 152PRO HB2 5923 2.475 5.248 8.469 -0.0234 0.8673 -1.1042 + 152PRO CG 5924 2.609 5.213 8.309 0.4710 -0.2648 0.0482 + 152PRO HG1 5925 2.697 5.220 8.376 -0.5814 1.0828 1.3785 + 152PRO HG2 5926 2.614 5.142 8.224 -1.6874 -1.2139 0.6448 + 152PRO C 5927 2.247 5.292 8.369 0.2134 0.4954 0.0058 + 152PRO O 5928 2.270 5.398 8.426 0.3121 -0.5182 -0.1407 + 153GLY N 5929 2.127 5.230 8.383 0.2850 0.2521 0.5163 + 153GLY HN 5930 2.108 5.150 8.326 -0.5663 0.5373 0.3947 + 153GLY CA 5931 2.019 5.272 8.471 0.3729 -0.2637 -0.1556 + 153GLY HA1 5932 2.080 5.282 8.560 2.9745 -0.2633 -1.8339 + 153GLY HA2 5933 1.949 5.190 8.475 0.5448 -0.4644 4.3127 + 153GLY C 5934 1.939 5.399 8.440 -0.1152 0.5763 0.3359 + 153GLY O 5935 1.970 5.475 8.343 0.1308 -0.1745 -0.2538 + 154PRO N 5936 1.843 5.431 8.523 0.1633 -0.0134 -0.1215 + 154PRO CD 5937 1.819 5.360 8.651 -0.7255 0.2122 -0.5033 + 154PRO HD1 5938 1.888 5.390 8.732 -3.3694 2.0972 1.2075 + 154PRO HD2 5939 1.820 5.249 8.643 0.2517 0.3193 -2.4703 + 154PRO CA 5940 1.758 5.547 8.517 0.0336 0.2314 0.3666 + 154PRO HA 5941 1.690 5.524 8.437 0.5780 -1.5513 0.3869 + 154PRO CB 5942 1.676 5.548 8.655 0.3726 -0.0631 -0.3106 + 154PRO HB1 5943 1.574 5.592 8.649 -0.6979 -2.1872 1.0076 + 154PRO HB2 5944 1.737 5.616 8.718 1.3006 1.4994 -2.7415 + 154PRO CG 5945 1.679 5.405 8.695 -0.2778 -1.0502 -0.0313 + 154PRO HG1 5946 1.673 5.395 8.806 0.4644 -0.0306 0.1103 + 154PRO HG2 5947 1.605 5.343 8.641 0.3814 -1.3454 -0.6003 + 154PRO C 5948 1.826 5.675 8.488 0.4826 -0.8724 0.0373 + 154PRO O 5949 1.945 5.697 8.518 -0.1747 -0.9930 0.3194 + 155HSD N 5950 1.752 5.766 8.421 0.0624 0.4889 0.3782 + 155HSD HN 5951 1.664 5.740 8.383 1.5302 -2.1180 -1.5521 + 155HSD CA 5952 1.805 5.895 8.385 -0.2014 -0.7823 -0.0426 + 155HSD HA 5953 1.892 5.916 8.446 -1.7930 0.2569 1.9826 + 155HSD CB 5954 1.832 5.906 8.232 -0.0572 0.1113 0.1074 + 155HSD HB1 5955 1.878 6.006 8.216 1.9409 -0.4998 1.5919 + 155HSD HB2 5956 1.728 5.911 8.192 -0.4936 0.0903 1.1856 + 155HSD ND1 5957 2.015 5.724 8.212 -0.1668 0.3381 -0.1489 + 155HSD HD1 5958 2.038 5.714 8.308 0.5331 -1.6470 -0.4871 + 155HSD CG 5959 1.915 5.801 8.157 0.7029 -0.1715 0.0205 + 155HSD CE1 5960 2.077 5.664 8.115 0.0821 -0.0640 0.6349 + 155HSD HE1 5961 2.155 5.589 8.126 0.7846 0.6756 0.7722 + 155HSD NE2 5962 2.020 5.687 8.000 -0.2104 -0.3976 0.1497 + 155HSD CD2 5963 1.925 5.783 8.024 0.8007 -0.0188 0.0250 + 155HSD HD2 5964 1.871 5.825 7.940 0.9866 0.8402 0.3184 + 155HSD C 5965 1.695 6.005 8.422 0.5823 -0.5930 -0.1494 + 155HSD O 5966 1.579 5.989 8.400 -0.2759 -0.0905 -0.1922 + 156GLY N 5967 1.737 6.105 8.496 0.1833 -0.4502 -0.4933 + 156GLY HN 5968 1.831 6.112 8.528 1.2492 -1.9586 -3.0092 + 156GLY CA 5969 1.644 6.199 8.563 -0.0824 0.1873 -0.3480 + 156GLY HA1 5970 1.696 6.222 8.655 0.9385 -0.8220 -0.6489 + 156GLY HA2 5971 1.550 6.150 8.583 0.2538 0.0285 0.9400 + 156GLY C 5972 1.621 6.324 8.484 0.7083 0.5517 0.7226 + 156GLY O 5973 1.660 6.327 8.366 0.1193 0.2111 -0.2428 + 157PRO N 5974 1.564 6.422 8.555 -0.3591 -1.3168 -0.0218 + 157PRO CD 5975 1.527 6.423 8.701 0.6157 0.5508 -0.1935 + 157PRO HD1 5976 1.616 6.442 8.763 0.5187 -2.2885 1.0001 + 157PRO HD2 5977 1.462 6.339 8.735 -1.6117 2.6505 1.0494 + 157PRO CA 5978 1.543 6.556 8.495 -0.3002 -0.1795 -0.1679 + 157PRO HA 5979 1.463 6.543 8.424 -0.8808 -1.9516 0.7340 + 157PRO CB 5980 1.500 6.647 8.614 -0.4241 -0.8082 -0.3288 + 157PRO HB1 5981 1.420 6.716 8.582 -1.6545 -2.1115 -0.1886 + 157PRO HB2 5982 1.590 6.708 8.638 0.1616 -0.8369 -2.3168 + 157PRO CG 5983 1.440 6.552 8.722 -0.3829 0.0385 -0.0844 + 157PRO HG1 5984 1.444 6.605 8.820 -1.0510 2.3661 -1.2459 + 157PRO HG2 5985 1.333 6.525 8.706 -0.4708 -0.1150 0.7208 + 157PRO C 5986 1.659 6.621 8.424 -1.0826 0.2077 0.6741 + 157PRO O 5987 1.775 6.609 8.479 0.9928 -0.2817 0.4259 + 158THR N 5988 1.637 6.671 8.302 -0.0593 -0.1402 0.1650 + 158THR HN 5989 1.554 6.658 8.249 -0.1859 3.7100 -0.8698 + 158THR CA 5990 1.753 6.719 8.221 0.3378 -0.4710 0.5646 + 158THR HA 5991 1.850 6.694 8.261 2.1427 -1.0094 -3.5856 + 158THR CB 5992 1.761 6.664 8.079 -0.0895 -0.1402 0.7928 + 158THR HB 5993 1.859 6.700 8.041 1.9366 -4.5223 1.1932 + 158THR OG1 5994 1.659 6.699 7.988 0.3118 0.4815 -0.0671 + 158THR HG1 5995 1.678 6.788 7.959 0.3210 0.2348 -0.8334 + 158THR CG2 5996 1.776 6.515 8.073 0.1031 0.3612 -0.1303 + 158THR HG21 5997 1.681 6.461 8.097 -1.4580 3.2566 0.7166 + 158THR HG22 5998 1.861 6.482 8.136 1.9449 3.0451 -1.0435 + 158THR HG23 5999 1.802 6.481 7.970 -1.1970 -1.6181 0.1356 + 158THR C 6000 1.756 6.869 8.210 -0.2171 -0.9116 0.0549 + 158THR O 6001 1.678 6.931 8.136 -0.5924 -0.0264 -0.1594 + 159VAL N 6002 1.852 6.935 8.280 -0.1498 -0.1836 -0.5792 + 159VAL HN 6003 1.911 6.879 8.337 1.8060 0.8401 -1.5156 + 159VAL CA 6004 1.886 7.076 8.269 -0.2635 -0.3145 -0.8971 + 159VAL HA 6005 1.843 7.129 8.186 -1.3264 0.3026 0.0205 + 159VAL CB 6006 1.830 7.154 8.386 -0.8557 -0.7086 0.1934 + 159VAL HB 6007 1.882 7.134 8.482 -0.6800 0.0063 0.2522 + 159VAL CG1 6008 1.863 7.301 8.363 0.1718 0.4514 0.0815 + 159VAL HG11 6009 1.834 7.340 8.263 3.6614 0.9989 -0.8613 + 159VAL HG12 6010 1.973 7.317 8.365 0.8589 -3.4796 1.8138 + 159VAL HG13 6011 1.823 7.367 8.443 -2.5631 1.8207 -2.2219 + 159VAL CG2 6012 1.677 7.126 8.408 0.2574 -0.2369 -0.5792 + 159VAL HG21 6013 1.655 7.019 8.430 3.2005 -1.2358 -1.9463 + 159VAL HG22 6014 1.624 7.135 8.310 -0.0465 0.7148 -0.3356 + 159VAL HG23 6015 1.637 7.204 8.476 0.5973 0.0499 -0.7072 + 159VAL C 6016 2.039 7.104 8.238 -0.5838 -0.0893 0.0766 + 159VAL O 6017 2.124 7.062 8.310 0.0056 0.5625 -0.2126 + 160ILE N 6018 2.083 7.177 8.124 0.3569 -0.1678 -0.2253 + 160ILE HN 6019 2.009 7.231 8.085 0.9402 2.7004 2.2515 + 160ILE CA 6020 2.222 7.197 8.080 -0.4005 0.1180 0.1447 + 160ILE HA 6021 2.266 7.100 8.096 -3.5721 -1.8341 -1.8453 + 160ILE CB 6022 2.236 7.237 7.927 -0.6639 -0.3796 0.1978 + 160ILE HB 6023 2.184 7.153 7.876 1.3505 -0.9802 -0.9705 + 160ILE CG2 6024 2.178 7.378 7.888 -0.4050 0.1877 -0.3652 + 160ILE HG21 6025 2.076 7.383 7.932 -2.5672 -0.0184 -4.8680 + 160ILE HG22 6026 2.161 7.399 7.781 -1.2410 -1.5887 -0.6195 + 160ILE HG23 6027 2.245 7.453 7.936 1.2223 -0.8284 -0.9673 + 160ILE CG1 6028 2.385 7.211 7.884 -0.1982 0.3343 0.2639 + 160ILE HG11 6029 2.406 7.105 7.908 -2.4280 0.3026 2.4200 + 160ILE HG12 6030 2.450 7.275 7.948 1.1085 3.0981 -3.4111 + 160ILE CD 6031 2.416 7.245 7.741 0.8812 -0.2895 -0.5307 + 160ILE HD1 6032 2.361 7.172 7.677 0.9272 -1.9288 1.2211 + 160ILE HD2 6033 2.522 7.227 7.716 0.4006 -2.3822 -1.2490 + 160ILE HD3 6034 2.388 7.349 7.713 1.3001 -0.5879 -2.1503 + 160ILE C 6035 2.295 7.288 8.176 0.4614 0.1250 0.2117 + 160ILE O 6036 2.246 7.394 8.219 -0.4570 -0.1698 0.2494 + 161GLY N 6037 2.418 7.251 8.220 -0.0512 0.1564 -0.5067 + 161GLY HN 6038 2.460 7.164 8.196 0.7048 -0.1685 1.7311 + 161GLY CA 6039 2.493 7.336 8.306 0.7961 0.0957 -0.8044 + 161GLY HA1 6040 2.567 7.271 8.351 -2.3191 -2.3375 1.3140 + 161GLY HA2 6041 2.428 7.381 8.380 -1.6763 -0.0097 -2.7963 + 161GLY C 6042 2.557 7.453 8.240 0.1034 0.7676 0.3057 + 161GLY O 6043 2.551 7.470 8.118 -0.6644 1.1703 0.9239 + 162LEU N 6044 2.627 7.539 8.314 0.6492 0.0011 0.2710 + 162LEU HN 6045 2.630 7.540 8.414 0.9386 0.5314 0.2620 + 162LEU CA 6046 2.716 7.636 8.245 0.8506 -0.5435 1.0082 + 162LEU HA 6047 2.649 7.698 8.186 0.9388 -1.5629 -0.2128 + 162LEU CB 6048 2.773 7.739 8.340 0.4242 -0.5879 0.0830 + 162LEU HB1 6049 2.844 7.685 8.406 0.7938 0.0341 0.2054 + 162LEU HB2 6050 2.687 7.777 8.398 -0.4758 -3.8132 1.0541 + 162LEU CG 6051 2.856 7.850 8.275 -0.6657 0.4929 -0.1414 + 162LEU HG 6052 2.927 7.793 8.210 0.0842 0.2864 0.8365 + 162LEU CD1 6053 2.769 7.932 8.179 0.1144 -0.2063 -0.3753 + 162LEU HD11 6054 2.746 7.876 8.086 1.1403 -0.1768 -0.6511 + 162LEU HD12 6055 2.826 8.020 8.142 1.1703 -1.8223 -2.8182 + 162LEU HD13 6056 2.670 7.968 8.217 -0.5847 -0.3124 -2.0199 + 162LEU CD2 6057 2.923 7.936 8.381 0.2707 0.4178 -0.2647 + 162LEU HD21 6058 2.991 8.015 8.342 0.8372 1.7647 3.0694 + 162LEU HD22 6059 2.979 7.875 8.456 -0.1622 0.6933 0.2944 + 162LEU HD23 6060 2.854 7.995 8.445 1.2212 -0.7031 1.9224 + 162LEU C 6061 2.824 7.575 8.155 0.7386 -0.8739 -0.2913 + 162LEU O 6062 2.836 7.610 8.037 0.1875 0.3981 0.3418 + 163GLU N 6063 2.895 7.476 8.211 -0.4568 0.1965 -0.3500 + 163GLU HN 6064 2.885 7.438 8.303 -0.7681 -0.9635 -0.8441 + 163GLU CA 6065 3.007 7.411 8.146 -0.6414 -0.4801 -0.3732 + 163GLU HA 6066 3.079 7.489 8.127 -1.1894 0.1948 0.2570 + 163GLU CB 6067 3.071 7.317 8.245 0.6059 0.2794 -0.2401 + 163GLU HB1 6068 3.129 7.231 8.206 1.9285 1.0558 -0.0669 + 163GLU HB2 6069 2.988 7.271 8.304 1.4157 1.0453 1.5984 + 163GLU CG 6070 3.160 7.382 8.354 0.1324 0.7920 -0.4021 + 163GLU HG1 6071 3.118 7.476 8.395 -0.2237 0.5296 -0.1502 + 163GLU HG2 6072 3.255 7.405 8.303 0.5812 -1.9982 -1.0177 + 163GLU CD 6073 3.199 7.282 8.463 -0.2748 -0.0027 -0.0665 + 163GLU OE1 6074 3.308 7.292 8.530 -0.0934 -0.3016 -0.2561 + 163GLU OE2 6075 3.121 7.187 8.485 0.7774 -0.2700 -0.4046 + 163GLU C 6076 2.980 7.341 8.016 -0.0024 0.0827 0.2191 + 163GLU O 6077 3.046 7.363 7.913 -0.1173 -0.9296 -0.1962 + 164THR N 6078 2.875 7.262 8.009 0.1636 0.3412 0.3651 + 164THR HN 6079 2.826 7.233 8.090 2.1294 -1.3268 1.0464 + 164THR CA 6080 2.827 7.185 7.896 0.7335 0.0645 -0.5829 + 164THR HA 6081 2.894 7.116 7.846 2.3806 -1.0200 2.8094 + 164THR CB 6082 2.718 7.087 7.938 -0.4022 -0.5623 0.1875 + 164THR HB 6083 2.652 7.068 7.851 -0.3516 -2.4083 0.4996 + 164THR OG1 6084 2.655 7.137 8.052 0.6983 0.0827 -0.1532 + 164THR HG1 6085 2.591 7.069 8.076 0.3152 -0.0171 -1.3388 + 164THR CG2 6086 2.787 6.947 7.973 -0.0864 -0.4144 0.3758 + 164THR HG21 6087 2.828 6.895 7.884 2.3529 -0.3058 1.3726 + 164THR HG22 6088 2.714 6.886 8.030 -2.8719 -0.1430 -2.5884 + 164THR HG23 6089 2.877 6.961 8.037 1.7399 -0.5316 -2.0335 + 164THR C 6090 2.780 7.280 7.792 0.4819 0.1298 0.7182 + 164THR O 6091 2.792 7.255 7.672 -0.4390 0.3862 0.2141 + 165ASN N 6092 2.717 7.391 7.824 0.8357 0.3435 0.0696 + 165ASN HN 6093 2.690 7.410 7.919 -2.0515 -0.5129 -0.4892 + 165ASN CA 6094 2.663 7.487 7.733 -0.7068 1.0207 0.2791 + 165ASN HA 6095 2.619 7.431 7.652 0.5471 -0.9427 0.8816 + 165ASN CB 6096 2.558 7.573 7.811 -0.2384 0.7028 0.3432 + 165ASN HB1 6097 2.608 7.643 7.882 -0.4077 1.7714 -0.5573 + 165ASN HB2 6098 2.507 7.498 7.876 -0.4129 0.5859 0.0737 + 165ASN CG 6099 2.454 7.648 7.727 -0.2931 0.4380 0.3543 + 165ASN OD1 6100 2.346 7.666 7.780 0.0685 -0.4307 1.0084 + 165ASN ND2 6101 2.487 7.683 7.599 -0.2730 0.2204 0.3167 + 165ASN HD21 6102 2.426 7.751 7.558 0.0606 0.4872 0.2659 + 165ASN HD22 6103 2.578 7.667 7.561 0.2997 -1.0255 2.0334 + 165ASN C 6104 2.771 7.566 7.668 0.2043 0.2162 -0.0162 + 165ASN O 6105 2.774 7.587 7.546 0.4139 0.3970 0.1547 + 166GLN N 6106 2.869 7.604 7.741 -0.6995 0.0890 0.5811 + 166GLN HN 6107 2.867 7.593 7.841 1.8016 1.2638 0.8232 + 166GLN CA 6108 2.988 7.657 7.682 -0.1013 -0.1092 0.1451 + 166GLN HA 6109 2.965 7.750 7.631 -2.3242 -0.5270 0.2557 + 166GLN CB 6110 3.080 7.713 7.793 -0.6472 0.3285 -0.1815 + 166GLN HB1 6111 3.175 7.745 7.744 0.2187 -0.7005 0.7644 + 166GLN HB2 6112 3.113 7.632 7.862 2.9851 1.0876 -0.8145 + 166GLN CG 6113 3.037 7.832 7.873 -0.3501 0.3498 -0.2488 + 166GLN HG1 6114 3.123 7.862 7.937 -0.7308 0.2284 0.3288 + 166GLN HG2 6115 2.949 7.811 7.938 -0.0983 -1.2533 -0.3792 + 166GLN CD 6116 2.996 7.950 7.787 0.0207 -0.0776 0.0850 + 166GLN OE1 6117 3.056 7.983 7.683 -0.5381 0.1265 0.3740 + 166GLN NE2 6118 2.883 8.013 7.833 -0.1441 0.6347 0.1970 + 166GLN HE21 6119 2.852 8.098 7.791 1.1884 1.1597 0.2417 + 166GLN HE22 6120 2.845 7.976 7.918 -0.5812 0.0983 -0.2296 + 166GLN C 6121 3.054 7.559 7.583 -0.0935 -0.2233 -0.1814 + 166GLN O 6122 3.076 7.591 7.466 -0.0940 -1.0279 0.5095 + 167ALA N 6123 3.083 7.430 7.624 0.9517 -0.1939 0.6600 + 167ALA HN 6124 3.061 7.413 7.720 -0.1684 0.0350 0.4516 + 167ALA CA 6125 3.129 7.326 7.539 0.1330 -0.2957 -0.3663 + 167ALA HA 6126 3.222 7.361 7.496 0.2634 0.2810 0.3742 + 167ALA CB 6127 3.162 7.210 7.637 -0.0280 -0.1312 -0.0850 + 167ALA HB1 6128 3.077 7.152 7.679 -0.0539 -1.1376 -1.4792 + 167ALA HB2 6129 3.217 7.250 7.725 -0.0501 -0.3853 0.0464 + 167ALA HB3 6130 3.218 7.128 7.588 -1.7340 -1.4633 0.0983 + 167ALA C 6131 3.045 7.279 7.419 -0.1811 0.5865 0.3409 + 167ALA O 6132 3.105 7.240 7.320 -0.4630 0.4957 0.8685 + 168LEU N 6133 2.917 7.290 7.423 0.5644 0.9449 -0.4843 + 168LEU HN 6134 2.870 7.316 7.507 1.0699 -0.3063 0.2312 + 168LEU CA 6135 2.833 7.271 7.312 -0.1105 0.2186 -0.9654 + 168LEU HA 6136 2.861 7.176 7.269 0.6991 -0.4195 0.8635 + 168LEU CB 6137 2.681 7.260 7.369 0.5058 -0.4817 0.0717 + 168LEU HB1 6138 2.650 7.344 7.435 -0.6117 -1.1332 0.4092 + 168LEU HB2 6139 2.670 7.177 7.441 -3.1461 0.8120 1.2739 + 168LEU CG 6140 2.562 7.233 7.264 -0.1021 0.3176 -0.6725 + 168LEU HG 6141 2.565 7.316 7.190 -0.7136 0.6558 -0.3269 + 168LEU CD1 6142 2.584 7.105 7.186 0.1132 0.2454 -0.2694 + 168LEU HD11 6143 2.527 7.104 7.091 -1.3932 0.3357 0.6146 + 168LEU HD12 6144 2.568 7.010 7.240 1.4653 -0.8004 -1.6150 + 168LEU HD13 6145 2.690 7.106 7.150 0.0499 0.1659 -0.4566 + 168LEU CD2 6146 2.429 7.231 7.335 0.7452 0.7621 -1.1801 + 168LEU HD21 6147 2.435 7.165 7.425 -0.0452 0.5141 -1.2950 + 168LEU HD22 6148 2.348 7.197 7.266 -2.7057 1.2271 2.2936 + 168LEU HD23 6149 2.409 7.334 7.372 -2.4233 -0.0527 -0.2439 + 168LEU C 6150 2.839 7.361 7.199 -0.7938 -0.3496 0.1245 + 168LEU O 6151 2.855 7.312 7.090 0.0247 0.5807 -0.3627 + 169TRP N 6152 2.833 7.495 7.223 -0.4205 -0.6302 -0.2387 + 169TRP HN 6153 2.839 7.527 7.317 -0.8944 -1.1658 -0.0230 + 169TRP CA 6154 2.843 7.598 7.120 0.1551 0.6753 0.2180 + 169TRP HA 6155 2.762 7.582 7.050 -0.1855 0.6677 0.6137 + 169TRP CB 6156 2.808 7.739 7.168 -0.3477 -0.6620 0.3021 + 169TRP HB1 6157 2.717 7.737 7.232 0.5915 1.0875 1.7818 + 169TRP HB2 6158 2.774 7.779 7.070 -1.4659 -0.3849 0.7831 + 169TRP CG 6159 2.911 7.826 7.228 -0.2241 0.0110 -0.0399 + 169TRP CD1 6160 2.929 7.850 7.362 0.1552 0.4733 -0.1247 + 169TRP HD1 6161 2.860 7.817 7.438 0.1087 2.2104 0.6308 + 169TRP NE1 6162 3.034 7.933 7.383 0.1970 0.0569 0.2955 + 169TRP HE1 6163 3.065 7.955 7.473 1.8279 0.9365 -0.4312 + 169TRP CE2 6164 3.092 7.970 7.262 -0.3774 0.4667 -0.7661 + 169TRP CD2 6165 3.017 7.901 7.163 0.2866 -0.3037 -0.0327 + 169TRP CE3 6166 3.050 7.918 7.028 -0.2917 -0.0767 -0.2940 + 169TRP HE3 6167 2.988 7.883 6.946 1.0705 0.1145 -1.4489 + 169TRP CZ3 6168 3.150 8.009 7.001 -0.3133 0.8896 0.1441 + 169TRP HZ3 6169 3.160 8.028 6.896 0.1898 -1.9867 -0.3877 + 169TRP CZ2 6170 3.196 8.053 7.231 -0.2385 0.1033 -0.9772 + 169TRP HZ2 6171 3.258 8.090 7.312 -0.2018 1.0479 -1.4147 + 169TRP CH2 6172 3.229 8.069 7.102 0.2666 0.0730 -0.4430 + 169TRP HH2 6173 3.314 8.127 7.069 -0.3244 -0.3710 -2.9555 + 169TRP C 6174 2.975 7.581 7.044 0.0047 -0.4378 -0.9756 + 169TRP O 6175 2.978 7.592 6.921 0.2297 0.4064 0.3477 + 170LEU N 6176 3.085 7.552 7.120 0.2260 0.0426 0.4046 + 170LEU HN 6177 3.068 7.553 7.218 0.9462 0.3713 0.5355 + 170LEU CA 6178 3.222 7.531 7.068 0.0906 -0.7324 -0.1875 + 170LEU HA 6179 3.244 7.616 7.005 -1.1298 1.5380 2.2800 + 170LEU CB 6180 3.323 7.504 7.182 0.9629 0.0914 0.0856 + 170LEU HB1 6181 3.314 7.404 7.229 -0.7881 0.4359 0.5440 + 170LEU HB2 6182 3.295 7.583 7.255 2.8831 0.8591 0.0683 + 170LEU CG 6183 3.468 7.513 7.136 -0.1961 0.4115 -0.4094 + 170LEU HG 6184 3.496 7.449 7.049 1.0054 -0.8037 0.8217 + 170LEU CD1 6185 3.503 7.660 7.102 0.5884 0.0751 0.0759 + 170LEU HD11 6186 3.451 7.716 7.183 -1.6023 -0.5190 -0.8310 + 170LEU HD12 6187 3.465 7.694 7.004 0.7719 -0.9127 -0.3525 + 170LEU HD13 6188 3.613 7.674 7.107 0.6077 -0.0462 -0.0170 + 170LEU CD2 6189 3.550 7.475 7.257 -0.3089 0.3796 -0.3832 + 170LEU HD21 6190 3.525 7.373 7.292 0.0337 0.7388 0.9339 + 170LEU HD22 6191 3.532 7.552 7.335 -0.6090 0.4381 -0.5076 + 170LEU HD23 6192 3.658 7.483 7.231 -0.2143 0.3151 -0.0135 + 170LEU C 6193 3.222 7.414 6.971 0.2479 -0.0304 -0.6265 + 170LEU O 6194 3.284 7.414 6.868 -0.0090 0.5904 0.2633 + 171GLU N 6195 3.151 7.303 7.004 -0.2414 -0.2031 -0.2438 + 171GLU HN 6196 3.122 7.286 7.097 4.2162 -0.3251 1.3427 + 171GLU CA 6197 3.137 7.189 6.916 -0.3045 -0.3467 0.2423 + 171GLU HA 6198 3.234 7.152 6.888 0.0183 0.5381 0.1889 + 171GLU CB 6199 3.061 7.075 6.990 -0.0997 0.5883 -0.3219 + 171GLU HB1 6200 2.953 7.099 7.004 0.4496 1.9974 2.0550 + 171GLU HB2 6201 3.093 7.067 7.096 0.9662 -0.8380 -0.7290 + 171GLU CG 6202 3.076 6.940 6.914 0.1284 0.7443 0.0296 + 171GLU HG1 6203 3.180 6.904 6.926 -0.4054 -1.1131 -0.5949 + 171GLU HG2 6204 3.047 6.943 6.807 -3.6063 0.4121 0.8788 + 171GLU CD 6205 2.995 6.820 6.969 -0.5588 -0.2970 -0.5520 + 171GLU OE1 6206 3.024 6.698 6.937 -0.0234 0.0815 -0.0378 + 171GLU OE2 6207 2.899 6.852 7.044 -0.1987 -0.3602 -0.0788 + 171GLU C 6208 3.066 7.214 6.788 -0.8357 -0.0800 -0.1326 + 171GLU O 6209 3.103 7.174 6.679 -0.3716 0.2507 0.3889 + 172ILE N 6210 2.959 7.295 6.793 0.7613 -0.1194 0.2207 + 172ILE HN 6211 2.922 7.322 6.882 -3.0189 -1.7858 -0.6342 + 172ILE CA 6212 2.892 7.346 6.673 0.2320 0.1810 -0.1697 + 172ILE HA 6213 2.864 7.259 6.616 -1.3936 1.3103 -1.1799 + 172ILE CB 6214 2.746 7.400 6.701 -0.5728 -0.2768 -0.0773 + 172ILE HB 6215 2.752 7.497 6.755 0.2426 -1.6930 2.5759 + 172ILE CG2 6216 2.669 7.424 6.562 -0.6248 -0.4627 0.0621 + 172ILE HG21 6217 2.676 7.338 6.491 0.9453 -0.2721 -0.0503 + 172ILE HG22 6218 2.697 7.509 6.497 0.2221 -2.2776 -2.0973 + 172ILE HG23 6219 2.561 7.445 6.580 -0.6247 0.9386 -1.3043 + 172ILE CG1 6220 2.669 7.297 6.782 -0.3018 -0.3334 -0.6707 + 172ILE HG11 6221 2.701 7.310 6.888 1.1411 -0.8571 -1.0319 + 172ILE HG12 6222 2.697 7.194 6.752 -0.2125 -1.6596 3.3348 + 172ILE CD 6223 2.514 7.301 6.788 -0.4608 0.1344 -0.1731 + 172ILE HD1 6224 2.468 7.271 6.691 2.7454 -1.5511 -1.3002 + 172ILE HD2 6225 2.480 7.402 6.820 -0.3589 1.0374 -2.6809 + 172ILE HD3 6226 2.480 7.230 6.866 0.8465 -2.2328 -1.6499 + 172ILE C 6227 2.972 7.440 6.588 0.2367 -0.4912 0.2981 + 172ILE O 6228 2.967 7.423 6.467 0.1265 0.0401 -0.4207 + 173ILE N 6229 3.038 7.543 6.645 0.3137 0.1542 -0.5389 + 173ILE HN 6230 3.029 7.565 6.742 -1.7367 0.5171 -0.7533 + 173ILE CA 6231 3.117 7.622 6.560 -0.0947 -0.0344 -1.2690 + 173ILE HA 6232 3.057 7.654 6.476 -0.3361 1.6089 -0.5146 + 173ILE CB 6233 3.168 7.757 6.619 0.5774 1.1107 -0.1857 + 173ILE HB 6234 3.075 7.814 6.638 -0.1093 0.0771 -0.3073 + 173ILE CG2 6235 3.241 7.747 6.759 0.0916 0.1480 -0.0947 + 173ILE HG21 6236 3.331 7.683 6.755 -0.5057 -0.6699 -0.8906 + 173ILE HG22 6237 3.175 7.692 6.830 1.8670 -2.5998 -0.4402 + 173ILE HG23 6238 3.256 7.851 6.795 -3.5690 0.1397 1.9339 + 173ILE CG1 6239 3.235 7.835 6.504 -0.3304 -0.3180 0.4163 + 173ILE HG11 6240 3.334 7.787 6.487 -0.8176 -1.0613 -0.4182 + 173ILE HG12 6241 3.262 7.937 6.539 0.8063 0.3295 -2.0479 + 173ILE CD 6242 3.161 7.850 6.370 -0.8053 -0.0505 -0.1472 + 173ILE HD1 6243 3.225 7.913 6.304 0.5868 -1.5198 -0.2639 + 173ILE HD2 6244 3.061 7.896 6.386 -1.6133 -1.4130 -1.1130 + 173ILE HD3 6245 3.144 7.760 6.306 -1.0813 1.5513 -2.4690 + 173ILE C 6246 3.234 7.539 6.501 0.1030 0.2852 -0.0777 + 173ILE O 6247 3.262 7.560 6.381 -0.2829 0.0162 0.6269 + 174CYS N 6248 3.299 7.452 6.575 -0.8743 0.9764 -0.0585 + 174CYS HN 6249 3.281 7.430 6.671 1.9792 1.3826 0.6471 + 174CYS CA 6250 3.410 7.379 6.524 0.3559 0.6253 0.6632 + 174CYS HA 6251 3.466 7.450 6.465 1.2605 -1.7564 -1.5609 + 174CYS CB 6252 3.511 7.326 6.629 -0.1007 -0.3916 0.1108 + 174CYS HB1 6253 3.589 7.262 6.582 0.1423 -0.8144 1.0721 + 174CYS HB2 6254 3.444 7.271 6.698 -1.4167 3.8706 2.6095 + 174CYS SG 6255 3.611 7.445 6.731 -0.0491 -0.7138 -0.3172 + 174CYS HG1 6256 3.498 7.473 6.795 0.4924 -1.7925 1.1619 + 174CYS C 6257 3.369 7.259 6.439 -0.2706 0.5092 -0.4385 + 174CYS O 6258 3.454 7.190 6.380 0.0401 0.1418 0.0732 + 175GLY N 6259 3.235 7.234 6.428 -0.0383 0.1915 -0.2916 + 175GLY HN 6260 3.161 7.275 6.481 0.5747 2.7953 -1.3101 + 175GLY CA 6261 3.170 7.130 6.344 0.1818 -0.0093 -0.3811 + 175GLY HA1 6262 3.076 7.101 6.387 0.0402 -1.4739 -1.6065 + 175GLY HA2 6263 3.233 7.045 6.320 0.4568 0.3373 -0.8928 + 175GLY C 6264 3.140 7.192 6.210 -0.3148 0.0565 -0.1291 + 175GLY O 6265 3.158 7.127 6.112 -0.1662 -0.3348 0.2281 + 176PHE N 6266 3.113 7.328 6.196 0.2013 -0.0032 -0.5162 + 176PHE HN 6267 3.086 7.378 6.278 0.8108 0.4102 -0.5597 + 176PHE CA 6268 3.126 7.407 6.068 0.2771 -0.7604 0.4088 + 176PHE HA 6269 3.077 7.351 5.990 -1.3753 1.5978 -0.3808 + 176PHE CB 6270 3.039 7.535 6.065 -0.2081 0.1039 -1.1348 + 176PHE HB1 6271 3.062 7.589 6.160 0.6527 0.7824 -1.7087 + 176PHE HB2 6272 2.933 7.502 6.072 -0.0900 0.0704 1.5365 + 176PHE CG 6273 3.061 7.629 5.954 -0.1161 0.0607 0.3935 + 176PHE CD1 6274 3.087 7.769 5.970 -0.1014 -0.2717 -0.7889 + 176PHE HD1 6275 3.079 7.833 6.057 0.2793 1.0494 -1.6879 + 176PHE CE1 6276 3.100 7.850 5.854 -0.1879 0.4867 -0.8855 + 176PHE HE1 6277 3.121 7.954 5.872 -0.1256 0.8909 -3.0327 + 176PHE CZ 6278 3.100 7.795 5.728 -0.0942 0.2279 -0.6805 + 176PHE HZ 6279 3.130 7.856 5.644 -0.6100 1.4023 -0.0375 + 176PHE CD2 6280 3.054 7.576 5.824 0.4757 -0.9608 0.3453 + 176PHE HD2 6281 3.031 7.472 5.808 -1.5038 -0.7218 1.4055 + 176PHE CE2 6282 3.073 7.654 5.711 -0.2830 -0.2010 -0.1276 + 176PHE HE2 6283 3.076 7.614 5.611 -1.1877 -2.0178 0.5336 + 176PHE C 6284 3.275 7.421 6.026 -0.4809 0.8637 -0.0228 + 176PHE O 6285 3.300 7.403 5.911 -0.1607 0.8740 -0.0715 + 177VAL N 6286 3.372 7.434 6.122 0.0816 -0.3040 0.0258 + 177VAL HN 6287 3.333 7.450 6.213 0.3962 -2.2544 0.5383 + 177VAL CA 6288 3.511 7.429 6.087 -0.8589 -0.4587 -0.6611 + 177VAL HA 6289 3.530 7.510 6.018 1.9854 0.6299 1.1700 + 177VAL CB 6290 3.594 7.472 6.210 -0.4338 -0.3683 -0.4307 + 177VAL HB 6291 3.570 7.400 6.292 0.2098 -0.6849 -0.5094 + 177VAL CG1 6292 3.747 7.450 6.174 0.2117 0.0114 0.7340 + 177VAL HG11 6293 3.820 7.490 6.247 -0.1257 2.0204 0.0420 + 177VAL HG12 6294 3.771 7.512 6.084 -1.4932 1.6987 1.3699 + 177VAL HG13 6295 3.764 7.341 6.159 1.6361 0.1405 1.3359 + 177VAL CG2 6296 3.572 7.622 6.238 0.2588 -1.0198 0.4851 + 177VAL HG21 6297 3.635 7.679 6.166 0.0013 -3.4063 -1.7468 + 177VAL HG22 6298 3.615 7.651 6.337 -0.7442 -0.1143 0.6819 + 177VAL HG23 6299 3.467 7.657 6.231 0.9718 1.1138 -0.3439 + 177VAL C 6300 3.560 7.298 6.025 -0.2045 0.3458 0.0711 + 177VAL O 6301 3.631 7.295 5.926 -0.2719 -0.2890 0.7523 + 178PHE N 6302 3.514 7.181 6.082 -0.1665 -0.4189 0.4395 + 178PHE HN 6303 3.473 7.186 6.172 -0.1431 2.3740 0.3820 + 178PHE CA 6304 3.526 7.050 6.027 0.4062 -0.3719 0.2383 + 178PHE HA 6305 3.634 7.039 6.026 0.3709 -0.7120 0.1399 + 178PHE CB 6306 3.446 6.956 6.120 -0.4350 -0.0120 0.3625 + 178PHE HB1 6307 3.349 7.003 6.148 -0.0318 0.6747 0.6144 + 178PHE HB2 6308 3.516 6.964 6.206 0.6428 -0.3831 -0.4572 + 178PHE CG 6309 3.441 6.810 6.073 -0.6177 -0.5923 0.2640 + 178PHE CD1 6310 3.324 6.749 6.030 0.2398 -0.6400 0.9897 + 178PHE HD1 6311 3.236 6.809 6.013 0.6175 -0.4197 -0.2296 + 178PHE CE1 6312 3.324 6.614 5.982 0.1618 -0.0040 0.7100 + 178PHE HE1 6313 3.230 6.575 5.946 1.4518 -2.1697 -0.5288 + 178PHE CZ 6314 3.436 6.540 5.992 0.3677 -0.3754 0.3031 + 178PHE HZ 6315 3.430 6.442 5.948 0.5325 0.9168 -2.8458 + 178PHE CD2 6316 3.562 6.737 6.080 -0.2776 0.2961 -0.2526 + 178PHE HD2 6317 3.652 6.784 6.115 -0.9434 0.8247 0.7949 + 178PHE CE2 6318 3.554 6.597 6.035 -0.4379 0.0431 -0.8606 + 178PHE HE2 6319 3.639 6.532 6.045 0.2403 1.1189 0.8391 + 178PHE C 6320 3.475 7.034 5.884 0.4450 -0.8730 0.2624 + 178PHE O 6321 3.547 6.988 5.792 -0.6406 -0.5390 -0.2904 + 179LEU N 6322 3.349 7.083 5.854 0.4980 0.2345 -0.2272 + 179LEU HN 6323 3.302 7.144 5.918 0.3673 1.6259 -1.5961 + 179LEU CA 6324 3.293 7.070 5.726 -0.1252 0.8078 -0.0024 + 179LEU HA 6325 3.312 6.965 5.709 -2.4176 0.4292 -0.6543 + 179LEU CB 6326 3.138 7.083 5.711 -0.4554 -0.2359 0.4575 + 179LEU HB1 6327 3.098 7.073 5.608 -1.8535 0.8408 0.8583 + 179LEU HB2 6328 3.107 7.188 5.727 -0.1939 -0.0643 -0.1314 + 179LEU CG 6329 3.056 6.981 5.793 -0.5337 0.0373 -0.2962 + 179LEU HG 6330 3.098 6.973 5.896 -0.9539 -1.7590 -0.2275 + 179LEU CD1 6331 2.917 7.040 5.810 0.6492 0.2252 0.0281 + 179LEU HD11 6332 2.853 6.974 5.872 2.7854 -0.2652 1.8491 + 179LEU HD12 6333 2.870 7.064 5.712 1.6834 1.4920 -0.1874 + 179LEU HD13 6334 2.910 7.133 5.870 -3.1956 -1.1540 2.0245 + 179LEU CD2 6335 3.058 6.839 5.741 0.9921 0.5136 -0.0442 + 179LEU HD21 6336 3.158 6.800 5.714 0.5328 -1.6422 1.1537 + 179LEU HD22 6337 2.993 6.824 5.653 0.2239 1.2530 0.3740 + 179LEU HD23 6338 3.016 6.767 5.815 0.1130 1.0534 -0.0006 + 179LEU C 6339 3.372 7.144 5.622 0.2210 0.9618 -0.0493 + 179LEU O 6340 3.390 7.095 5.509 -0.1978 0.3820 -0.4199 + 180PHE N 6341 3.412 7.266 5.665 0.2230 0.8811 -0.1625 + 180PHE HN 6342 3.393 7.293 5.759 -0.3301 1.5759 -0.4683 + 180PHE CA 6343 3.478 7.354 5.575 -0.6986 -0.6922 -0.1680 + 180PHE HA 6344 3.409 7.379 5.496 0.5758 0.7160 -0.8760 + 180PHE CB 6345 3.485 7.486 5.654 -0.3249 0.0962 0.0732 + 180PHE HB1 6346 3.534 7.474 5.753 -0.1419 0.8879 0.0886 + 180PHE HB2 6347 3.385 7.532 5.665 -0.2266 0.4125 -0.3447 + 180PHE CG 6348 3.561 7.596 5.581 -0.0885 0.1993 0.1425 + 180PHE CD1 6349 3.529 7.641 5.449 -0.1910 0.2160 -0.3784 + 180PHE HD1 6350 3.455 7.583 5.395 -0.2709 0.2455 -0.3016 + 180PHE CE1 6351 3.592 7.753 5.399 0.2905 0.1390 0.1570 + 180PHE HE1 6352 3.580 7.786 5.297 -0.2400 -1.7087 -0.4173 + 180PHE CZ 6353 3.693 7.820 5.474 -0.1267 -0.8778 0.0691 + 180PHE HZ 6354 3.726 7.913 5.429 -1.0722 -1.3146 -1.6366 + 180PHE CD2 6355 3.654 7.671 5.659 0.3320 -0.3650 0.4519 + 180PHE HD2 6356 3.676 7.641 5.760 0.2880 -1.5514 0.1162 + 180PHE CE2 6357 3.721 7.787 5.607 -0.7873 0.5070 0.7579 + 180PHE HE2 6358 3.777 7.852 5.672 0.5732 1.0700 -0.9180 + 180PHE C 6359 3.610 7.301 5.514 0.1802 -0.2096 -0.2341 + 180PHE O 6360 3.634 7.307 5.393 -0.1071 0.2064 0.2292 + 181ALA N 6361 3.687 7.241 5.605 -0.9089 -0.1364 0.2826 + 181ALA HN 6362 3.664 7.236 5.702 2.0779 -0.7063 1.0715 + 181ALA CA 6363 3.819 7.180 5.594 0.4440 0.0642 0.1873 + 181ALA HA 6364 3.883 7.236 5.527 1.4147 0.0841 1.1182 + 181ALA CB 6365 3.884 7.185 5.733 -0.3809 0.1633 -0.1633 + 181ALA HB1 6366 3.864 7.283 5.780 0.3411 -0.1711 0.8583 + 181ALA HB2 6367 3.995 7.178 5.726 -0.3518 1.3983 -1.4101 + 181ALA HB3 6368 3.843 7.111 5.805 1.3332 -0.1074 0.5934 + 181ALA C 6369 3.820 7.042 5.540 0.0799 -0.7829 0.3137 + 181ALA O 6370 3.893 7.006 5.445 0.2357 -0.4965 0.2903 + 182SER N 6371 3.740 6.951 5.595 0.2696 0.3744 0.4577 + 182SER HN 6372 3.683 6.969 5.675 -0.3474 -1.3086 0.4201 + 182SER CA 6373 3.737 6.816 5.538 -0.0407 -0.3178 -0.3624 + 182SER HA 6374 3.842 6.795 5.523 -0.0584 -0.1970 -0.6589 + 182SER CB 6375 3.684 6.709 5.636 1.1659 -0.1984 -0.1525 + 182SER HB1 6376 3.750 6.708 5.726 -2.1981 1.7621 2.5868 + 182SER HB2 6377 3.673 6.605 5.598 -0.7431 -1.2288 2.8747 + 182SER OG 6378 3.547 6.734 5.676 -0.4176 -0.9051 0.3200 + 182SER HG1 6379 3.548 6.810 5.736 -1.3820 -1.8844 1.6398 + 182SER C 6380 3.661 6.796 5.415 -0.3315 0.1023 0.3976 + 182SER O 6381 3.687 6.702 5.346 0.7449 0.5772 0.2313 + 183VAL N 6382 3.568 6.893 5.378 -0.6526 -0.1003 0.4643 + 183VAL HN 6383 3.548 6.969 5.440 1.2403 0.3301 0.6139 + 183VAL CA 6384 3.493 6.889 5.252 0.3884 0.7266 0.3836 + 183VAL HA 6385 3.500 6.790 5.211 1.5493 0.5486 0.9912 + 183VAL CB 6386 3.347 6.905 5.280 -0.2006 -0.4954 -0.3817 + 183VAL HB 6387 3.331 7.012 5.305 -1.6889 -0.9548 0.7670 + 183VAL CG1 6388 3.269 6.886 5.146 0.3325 -0.1092 -0.0844 + 183VAL HG11 6389 3.292 6.785 5.104 -1.3169 -1.3357 1.7749 + 183VAL HG12 6390 3.295 6.968 5.076 1.4029 1.3264 1.9359 + 183VAL HG13 6391 3.159 6.894 5.159 0.1020 -0.5926 -1.5017 + 183VAL CG2 6392 3.300 6.808 5.392 -0.4113 -0.0199 -0.2102 + 183VAL HG21 6393 3.323 6.703 5.361 -1.3619 -0.8543 1.7278 + 183VAL HG22 6394 3.192 6.818 5.414 -0.5315 -0.5121 -0.5545 + 183VAL HG23 6395 3.345 6.821 5.493 -0.4677 -1.5305 0.0387 + 183VAL C 6396 3.546 6.983 5.139 0.2771 0.0557 0.0491 + 183VAL O 6397 3.622 6.943 5.050 0.1478 0.3282 0.3898 + 184TRP N 6398 3.516 7.115 5.150 -0.7902 0.1848 -0.5405 + 184TRP HN 6399 3.506 7.156 5.240 -0.0661 1.3193 -0.9478 + 184TRP CA 6400 3.532 7.214 5.041 0.3988 0.2018 -0.0300 + 184TRP HA 6401 3.475 7.185 4.954 -1.1083 -2.7651 1.7811 + 184TRP CB 6402 3.471 7.348 5.092 0.0753 0.0356 -0.6706 + 184TRP HB1 6403 3.513 7.373 5.191 0.9195 1.7356 -1.4030 + 184TRP HB2 6404 3.361 7.333 5.099 0.4508 -3.3700 -0.3300 + 184TRP CG 6405 3.499 7.471 5.003 -0.0811 0.3119 0.0729 + 184TRP CD1 6406 3.429 7.492 4.889 0.0177 0.3778 0.0737 + 184TRP HD1 6407 3.358 7.428 4.839 -0.0748 1.1862 -0.8631 + 184TRP NE1 6408 3.487 7.599 4.825 -0.6961 -0.4150 0.0927 + 184TRP HE1 6409 3.466 7.633 4.736 -1.0589 -0.6599 0.0818 + 184TRP CE2 6410 3.587 7.654 4.903 0.0503 0.3674 -0.2623 + 184TRP CD2 6411 3.603 7.570 5.014 -0.6947 0.0767 -0.0035 + 184TRP CE3 6412 3.695 7.607 5.111 -0.0006 -0.2384 0.2308 + 184TRP HE3 6413 3.706 7.554 5.205 -1.8130 -0.2013 0.5012 + 184TRP CZ3 6414 3.779 7.715 5.087 -0.1026 -0.4293 -0.0923 + 184TRP HZ3 6415 3.860 7.725 5.158 1.1506 -1.4319 -1.3245 + 184TRP CZ2 6416 3.655 7.775 4.883 -0.4651 0.0395 -0.2820 + 184TRP HZ2 6417 3.640 7.843 4.800 -0.6068 -0.5229 -0.7162 + 184TRP CH2 6418 3.756 7.805 4.979 -0.2557 0.0169 0.2258 + 184TRP HH2 6419 3.818 7.892 4.962 -0.7593 0.2517 -0.4454 + 184TRP C 6420 3.673 7.231 4.993 0.3852 0.1129 -0.0018 + 184TRP O 6421 3.696 7.234 4.874 -0.0325 0.3274 0.1162 + 185MET N 6422 3.773 7.236 5.085 0.3788 -0.7585 -0.0644 + 185MET HN 6423 3.753 7.242 5.182 1.1044 2.3542 0.0124 + 185MET CA 6424 3.913 7.244 5.038 0.0460 0.3148 -0.0740 + 185MET HA 6425 3.925 7.299 4.947 0.4456 0.7793 0.2563 + 185MET CB 6426 4.002 7.337 5.141 0.1520 0.8541 0.1130 + 185MET HB1 6427 3.960 7.439 5.142 1.6884 1.5192 0.3388 + 185MET HB2 6428 4.107 7.347 5.106 0.2721 -0.2820 0.0972 + 185MET CG 6429 3.991 7.272 5.281 0.5051 -0.4398 -0.1989 + 185MET HG1 6430 4.046 7.175 5.278 0.9542 -0.2175 0.5149 + 185MET HG2 6431 3.885 7.254 5.311 0.3287 1.8024 0.6934 + 185MET SD 6432 4.055 7.378 5.427 -0.1455 -0.1806 0.0860 + 185MET CE 6433 3.942 7.514 5.409 -0.3311 0.1992 -0.4969 + 185MET HE1 6434 3.949 7.572 5.314 -2.3202 -0.1308 -0.8952 + 185MET HE2 6435 3.960 7.583 5.495 -2.6937 1.0363 -0.5901 + 185MET HE3 6436 3.836 7.483 5.414 -0.6693 1.1030 -1.5578 + 185MET C 6437 3.973 7.108 5.014 -0.3670 0.0014 0.5674 + 185MET O 6438 4.076 7.106 4.948 0.1768 0.3040 0.0661 + 186ALA N 6439 3.912 7.000 5.065 0.1035 0.2589 -0.0331 + 186ALA HN 6440 3.821 7.001 5.106 -0.5278 -0.2767 -1.3657 + 186ALA CA 6441 3.972 6.865 5.040 0.2043 0.2226 -0.4506 + 186ALA HA 6442 4.076 6.875 5.068 -0.0109 -0.7219 0.7759 + 186ALA CB 6443 3.906 6.766 5.140 -0.2360 -0.3634 0.0488 + 186ALA HB1 6444 3.897 6.816 5.239 -0.9660 0.4966 -0.4385 + 186ALA HB2 6445 3.968 6.674 5.139 2.2172 1.1891 1.0577 + 186ALA HB3 6446 3.801 6.753 5.106 -0.1823 0.8896 -0.6739 + 186ALA C 6447 3.970 6.816 4.892 0.1581 0.4690 -0.6210 + 186ALA O 6448 4.059 6.745 4.849 0.2511 -0.3633 -0.1347 + 187PHE N 6449 3.862 6.845 4.832 -0.9378 -0.3616 -0.2952 + 187PHE HN 6450 3.798 6.897 4.887 -2.8994 -1.8124 -1.1018 + 187PHE CA 6451 3.829 6.797 4.694 -0.1748 0.1118 0.0994 + 187PHE HA 6452 3.867 6.697 4.680 0.5333 0.6282 -2.0790 + 187PHE CB 6453 3.671 6.791 4.673 0.0179 -0.0899 0.6612 + 187PHE HB1 6454 3.655 6.718 4.591 0.9228 -0.9851 1.2578 + 187PHE HB2 6455 3.637 6.893 4.647 1.3954 0.8673 2.3809 + 187PHE CG 6456 3.589 6.740 4.783 -0.1055 -0.1880 -0.2049 + 187PHE CD1 6457 3.458 6.773 4.787 -0.2012 0.0574 -0.4058 + 187PHE HD1 6458 3.416 6.844 4.718 -0.0505 0.5474 0.0050 + 187PHE CE1 6459 3.376 6.715 4.877 0.4827 0.7905 0.3297 + 187PHE HE1 6460 3.271 6.737 4.878 0.5088 1.2583 -2.2097 + 187PHE CZ 6461 3.422 6.615 4.966 0.2771 0.2214 -0.2081 + 187PHE HZ 6462 3.357 6.566 5.037 -1.0291 1.7091 -0.3134 + 187PHE CD2 6463 3.642 6.651 4.881 -0.0557 -0.0138 -0.1077 + 187PHE HD2 6464 3.749 6.634 4.887 0.3136 1.9346 -0.6444 + 187PHE CE2 6465 3.557 6.587 4.972 0.0716 -0.8105 -0.5353 + 187PHE HE2 6466 3.596 6.509 5.037 -0.9087 0.5446 1.7827 + 187PHE C 6467 3.892 6.888 4.593 0.0103 -0.4047 -0.2569 + 187PHE O 6468 3.878 7.013 4.589 -0.1615 0.3679 -0.1182 + 188ASP N 6469 3.964 6.826 4.496 0.8107 -0.3680 -0.4831 + 188ASP HN 6470 3.972 6.727 4.494 2.1894 -0.2590 -1.8454 + 188ASP CA 6471 4.000 6.882 4.368 0.6664 -0.0685 -0.0221 + 188ASP HA 6472 4.032 6.985 4.376 -0.2484 0.1283 1.4015 + 188ASP CB 6473 4.095 6.799 4.280 0.3488 -0.4156 0.5185 + 188ASP HB1 6474 4.083 6.822 4.172 0.2856 0.4970 0.7116 + 188ASP HB2 6475 4.077 6.691 4.297 -1.8844 -0.2272 -0.3058 + 188ASP CG 6476 4.234 6.830 4.322 0.5073 -0.3135 -0.5666 + 188ASP OD1 6477 4.243 6.897 4.427 -0.0832 0.1924 -0.2554 + 188ASP OD2 6478 4.334 6.786 4.260 -0.0714 -0.1925 0.0343 + 188ASP C 6479 3.876 6.913 4.288 0.1441 1.3219 -0.8415 + 188ASP O 6480 3.764 6.853 4.303 0.0027 0.6450 0.5568 + 189HSD N 6481 3.881 7.015 4.202 0.1506 -0.5942 0.4171 + 189HSD HN 6482 3.965 7.067 4.195 0.4466 -1.2906 -3.9919 + 189HSD CA 6483 3.763 7.074 4.141 -1.4069 0.3683 0.4089 + 189HSD HA 6484 3.711 7.093 4.234 -1.8774 -1.7689 0.6300 + 189HSD CB 6485 3.786 7.205 4.060 -0.3475 0.0575 -0.5161 + 189HSD HB1 6486 3.878 7.176 4.005 -0.4458 -2.3742 0.4664 + 189HSD HB2 6487 3.828 7.278 4.132 1.3000 -0.6569 -0.7017 + 189HSD ND1 6488 3.557 7.284 3.984 -0.3820 -0.5070 0.9410 + 189HSD HD1 6489 3.509 7.280 4.072 1.0861 0.8314 1.8457 + 189HSD CG 6490 3.691 7.260 3.960 0.5579 0.1282 0.5146 + 189HSD CE1 6491 3.502 7.331 3.867 0.5286 0.5122 1.0579 + 189HSD HE1 6492 3.396 7.351 3.855 0.8782 1.5759 -0.5277 + 189HSD NE2 6493 3.598 7.332 3.772 -0.0877 0.2837 0.3298 + 189HSD CD2 6494 3.717 7.284 3.830 0.0212 -0.1721 -1.2703 + 189HSD HD2 6495 3.810 7.279 3.774 -0.2321 -0.7252 -1.6556 + 189HSD C 6496 3.681 6.981 4.052 0.0760 0.5827 -0.4894 + 189HSD O 6497 3.561 6.978 4.057 -0.4930 0.3291 -0.4421 + 190ARG N 6498 3.745 6.903 3.964 -0.8111 0.4922 0.3755 + 190ARG HN 6499 3.841 6.915 3.941 -0.8891 -0.7840 -0.8067 + 190ARG CA 6500 3.686 6.811 3.863 0.4471 -0.0176 -0.6698 + 190ARG HA 6501 3.593 6.787 3.911 0.4341 -2.5356 -1.7945 + 190ARG CB 6502 3.667 6.889 3.730 0.1141 -0.7231 -0.1039 + 190ARG HB1 6503 3.648 6.815 3.650 -2.9738 -1.8173 1.4818 + 190ARG HB2 6504 3.759 6.948 3.711 0.6621 -1.6381 -0.3183 + 190ARG CG 6505 3.553 6.987 3.742 -0.2140 -0.1174 0.6062 + 190ARG HG1 6506 3.564 7.053 3.653 -0.0394 0.7969 1.2897 + 190ARG HG2 6507 3.556 7.055 3.829 -1.0356 0.1710 0.4190 + 190ARG CD 6508 3.410 6.926 3.750 0.1007 0.2541 0.0907 + 190ARG HD1 6509 3.397 6.873 3.846 -0.9229 -3.1718 -1.7534 + 190ARG HD2 6510 3.398 6.850 3.670 -1.1017 0.1637 0.3313 + 190ARG NE 6511 3.315 7.037 3.731 0.3205 0.0289 -1.0641 + 190ARG HE 6512 3.287 7.062 3.638 0.0752 1.4922 -0.6286 + 190ARG CZ 6513 3.270 7.114 3.830 -0.0197 -0.9529 0.2625 + 190ARG NH1 6514 3.203 7.222 3.807 -0.5748 -0.2629 -0.1098 + 190ARG HH11 6515 3.199 7.256 3.714 0.2132 -0.8062 -0.3515 + 190ARG HH12 6516 3.215 7.279 3.889 0.7806 -0.1759 -0.3422 + 190ARG NH2 6517 3.294 7.111 3.962 -0.5162 0.3197 0.3449 + 190ARG HH21 6518 3.331 7.026 4.000 0.3215 0.5824 0.1467 + 190ARG HH22 6519 3.262 7.181 4.026 1.8293 -0.0348 2.0599 + 190ARG C 6520 3.746 6.671 3.842 0.4354 -0.2274 0.3391 + 190ARG O 6521 3.673 6.572 3.832 0.7583 0.2829 -0.4184 + 191GLN N 6522 3.881 6.667 3.847 0.3666 0.1326 0.0126 + 191GLN HN 6523 3.942 6.743 3.868 0.5501 -0.9082 4.0852 + 191GLN CA 6524 3.940 6.544 3.791 0.7613 -0.5465 -0.1963 + 191GLN HA 6525 3.888 6.523 3.699 1.2661 -1.3565 -0.3057 + 191GLN CB 6526 4.082 6.568 3.745 -0.1944 0.0515 0.3049 + 191GLN HB1 6527 4.102 6.474 3.689 -1.1934 0.0968 -0.1542 + 191GLN HB2 6528 4.143 6.587 3.835 -0.2367 0.1541 0.3109 + 191GLN CG 6529 4.095 6.685 3.640 0.5097 -0.2846 0.1699 + 191GLN HG1 6530 4.186 6.651 3.588 -0.8958 -1.0126 -1.9406 + 191GLN HG2 6531 4.109 6.790 3.674 2.5724 0.6060 -3.0871 + 191GLN CD 6532 3.983 6.680 3.536 -0.0807 0.6272 -1.1677 + 191GLN OE1 6533 3.954 6.582 3.464 0.8916 -0.8669 0.0758 + 191GLN NE2 6534 3.931 6.804 3.522 0.0970 0.0485 0.7387 + 191GLN HE21 6535 3.851 6.808 3.462 1.1165 0.8825 -0.6129 + 191GLN HE22 6536 3.987 6.886 3.527 -1.1307 0.8515 2.8970 + 191GLN C 6537 3.926 6.421 3.883 0.0933 -0.3252 0.5624 + 191GLN O 6538 3.946 6.427 4.002 -0.3859 0.5489 -0.6232 + 192ALA N 6539 3.896 6.305 3.819 0.4226 0.1939 0.3427 + 192ALA HN 6540 3.895 6.301 3.719 -0.4205 1.4909 0.2768 + 192ALA CA 6541 3.879 6.182 3.903 0.5396 0.4616 -0.3819 + 192ALA HA 6542 3.909 6.192 4.006 1.4115 0.0448 -0.5810 + 192ALA CB 6543 3.736 6.128 3.892 0.6667 0.0128 0.2893 + 192ALA HB1 6544 3.665 6.198 3.941 0.5143 0.9829 -1.2454 + 192ALA HB2 6545 3.733 6.032 3.948 2.9849 0.1458 0.7381 + 192ALA HB3 6546 3.710 6.115 3.785 0.5672 0.4418 0.2585 + 192ALA C 6547 3.971 6.069 3.852 -0.2168 -0.0958 0.5548 + 192ALA O 6548 3.975 6.038 3.733 -0.0558 0.1332 -0.3900 + 193GLN N 6549 4.044 6.002 3.951 0.3544 -0.2913 0.2445 + 193GLN HN 6550 4.045 6.031 4.047 1.3955 -0.5740 0.3299 + 193GLN CA 6551 4.138 5.901 3.919 -0.7155 0.3246 0.2600 + 193GLN HA 6552 4.143 5.893 3.811 1.2720 3.1881 0.0560 + 193GLN CB 6553 4.272 5.933 3.990 -0.4945 0.0235 -0.0427 + 193GLN HB1 6554 4.338 5.844 3.995 0.1479 0.3887 -1.6096 + 193GLN HB2 6555 4.250 5.961 4.096 -0.8691 1.1267 -0.3925 + 193GLN CG 6556 4.355 6.058 3.932 -0.3884 -0.9430 -0.5936 + 193GLN HG1 6557 4.451 6.059 3.988 -0.3334 1.8430 -0.5986 + 193GLN HG2 6558 4.304 6.155 3.953 0.4694 -1.0204 2.3555 + 193GLN CD 6559 4.371 6.056 3.779 0.3068 -0.6138 -0.2476 + 193GLN OE1 6560 4.315 6.150 3.711 -0.2638 0.2558 0.0645 + 193GLN NE2 6561 4.435 5.956 3.722 -0.3731 0.1979 -0.1508 + 193GLN HE21 6562 4.488 5.983 3.642 0.7124 -2.6844 -0.5569 + 193GLN HE22 6563 4.473 5.879 3.774 -0.7203 0.3712 0.3709 + 193GLN C 6564 4.094 5.760 3.956 0.4680 0.2191 -0.7204 + 193GLN O 6565 4.158 5.655 3.939 0.3533 0.1734 0.5811 + 194GLY N 6566 3.969 5.756 4.013 -0.6363 0.4555 -0.0269 + 194GLY HN 6567 3.915 5.840 4.013 -1.0354 0.2940 -2.6719 + 194GLY CA 6568 3.902 5.633 4.065 -0.5849 0.1119 0.0562 + 194GLY HA1 6569 3.931 5.613 4.167 -3.9277 -0.2449 1.0838 + 194GLY HA2 6570 3.912 5.549 3.998 1.7859 -0.6529 1.2740 + 194GLY C 6571 3.758 5.665 4.074 -0.2544 -0.2359 1.0080 + 194GLY O 6572 3.708 5.736 3.987 0.4935 -0.3561 0.1174 + 195ILE N 6573 3.678 5.605 4.169 -0.7446 -0.0850 0.1010 + 195ILE HN 6574 3.722 5.533 4.221 -1.6014 -1.0654 -0.5048 + 195ILE CA 6575 3.540 5.641 4.190 0.1890 -0.0408 -0.0961 + 195ILE HA 6576 3.492 5.648 4.093 0.1384 1.3333 0.0054 + 195ILE CB 6577 3.454 5.530 4.263 1.0554 0.1945 -1.0015 + 195ILE HB 6578 3.489 5.515 4.367 -0.0737 -1.0528 -0.7881 + 195ILE CG2 6579 3.307 5.584 4.278 0.6520 0.6337 0.3849 + 195ILE HG21 6580 3.294 5.685 4.322 1.1033 1.1038 -0.5284 + 195ILE HG22 6581 3.250 5.510 4.339 1.2836 -0.9770 -0.8891 + 195ILE HG23 6582 3.263 5.596 4.176 2.6593 1.2711 -0.4594 + 195ILE CG1 6583 3.465 5.389 4.195 -0.1193 -0.3031 -0.3337 + 195ILE HG11 6584 3.396 5.319 4.245 -1.1566 0.0566 -1.2307 + 195ILE HG12 6585 3.567 5.347 4.210 0.0801 -0.0114 -0.8492 + 195ILE CD 6586 3.451 5.390 4.042 -0.1031 0.2419 -0.5501 + 195ILE HD1 6587 3.418 5.296 3.993 -1.5372 -0.2733 1.2743 + 195ILE HD2 6588 3.547 5.426 4.000 1.1784 -1.1375 1.0552 + 195ILE HD3 6589 3.359 5.452 4.033 -2.1092 -2.4243 0.0526 + 195ILE C 6590 3.524 5.777 4.256 -0.1633 -0.4729 0.3017 + 195ILE O 6591 3.543 5.794 4.379 0.0458 -0.0581 -0.3580 + 196GLY N 6592 3.501 5.883 4.174 0.4247 0.2775 -0.0414 + 196GLY HN 6593 3.481 5.867 4.078 1.9361 -0.5158 -0.2616 + 196GLY CA 6594 3.485 6.024 4.202 -0.0822 0.2053 -0.0765 + 196GLY HA1 6595 3.418 6.032 4.287 -0.8514 -2.3566 -0.3467 + 196GLY HA2 6596 3.428 6.072 4.124 -0.2161 -1.0621 -0.7940 + 196GLY C 6597 3.613 6.101 4.226 0.2593 1.0534 0.5972 + 196GLY O 6598 3.720 6.039 4.243 0.3072 -0.6135 0.0537 + 197ARG N 6599 3.591 6.229 4.226 -0.2423 -0.9504 0.9860 + 197ARG HN 6600 3.493 6.246 4.229 -0.0449 0.5935 -0.4377 + 197ARG CA 6601 3.690 6.337 4.224 0.2299 -0.3165 0.4988 + 197ARG HA 6602 3.735 6.332 4.126 0.7218 0.1236 0.6933 + 197ARG CB 6603 3.619 6.476 4.234 -0.3325 -0.0092 -0.5707 + 197ARG HB1 6604 3.693 6.552 4.200 -2.0759 1.7865 -0.4899 + 197ARG HB2 6605 3.588 6.508 4.336 -0.5670 1.8143 -1.1784 + 197ARG CG 6606 3.508 6.504 4.140 -0.0489 -0.0321 0.3748 + 197ARG HG1 6607 3.422 6.434 4.151 -0.0607 -0.3465 -1.4306 + 197ARG HG2 6608 3.539 6.497 4.033 -0.4584 2.0432 0.0836 + 197ARG CD 6609 3.453 6.636 4.163 0.1039 -0.0675 0.0632 + 197ARG HD1 6610 3.534 6.707 4.134 -0.9680 1.1991 0.0637 + 197ARG HD2 6611 3.429 6.652 4.270 -0.9519 0.0502 -0.1801 + 197ARG NE 6612 3.340 6.664 4.070 0.5934 0.8127 0.4447 + 197ARG HE 6613 3.333 6.598 3.995 0.7890 1.5296 -0.2164 + 197ARG CZ 6614 3.265 6.766 4.065 0.6027 0.4320 -0.4509 + 197ARG NH1 6615 3.181 6.779 3.966 0.4769 0.3805 -0.8156 + 197ARG HH11 6616 3.177 6.712 3.892 0.4459 0.4919 -0.9151 + 197ARG HH12 6617 3.114 6.853 3.962 -2.4130 -1.9417 0.7009 + 197ARG NH2 6618 3.269 6.859 4.157 0.1033 -0.0568 0.0317 + 197ARG HH21 6619 3.183 6.907 4.173 -3.2997 -5.1738 -0.4927 + 197ARG HH22 6620 3.308 6.831 4.245 -2.1081 -0.6175 0.8922 + 197ARG C 6621 3.808 6.327 4.321 -0.4332 -0.1993 0.5348 + 197ARG O 6622 3.787 6.285 4.433 -0.5430 0.4015 -0.2637 + 198VAL N 6623 3.930 6.361 4.278 -0.5668 0.1407 0.3978 + 198VAL HN 6624 3.950 6.396 4.187 -0.7145 -1.8599 -0.4406 + 198VAL CA 6625 4.051 6.358 4.360 -0.3740 -0.0865 0.7845 + 198VAL HA 6626 4.062 6.257 4.397 -0.7939 -0.1493 0.7489 + 198VAL CB 6627 4.170 6.383 4.259 0.3907 -0.2224 0.0236 + 198VAL HB 6628 4.155 6.466 4.187 0.8117 -0.5719 -0.4719 + 198VAL CG1 6629 4.296 6.428 4.330 -0.7805 0.3056 -0.7231 + 198VAL HG11 6630 4.320 6.356 4.411 -3.0693 2.4874 2.1071 + 198VAL HG12 6631 4.280 6.523 4.385 0.2840 -0.1365 0.3966 + 198VAL HG13 6632 4.389 6.457 4.277 -0.8396 2.6631 0.3160 + 198VAL CG2 6633 4.197 6.247 4.187 -0.3838 0.4133 0.7454 + 198VAL HG21 6634 4.102 6.207 4.145 0.9116 -0.6261 -1.3778 + 198VAL HG22 6635 4.241 6.176 4.260 0.0266 -0.1310 -0.0057 + 198VAL HG23 6636 4.269 6.275 4.107 0.0696 0.6137 1.2201 + 198VAL C 6637 4.040 6.442 4.486 0.1285 0.1631 -0.6610 + 198VAL O 6638 3.998 6.559 4.495 -0.4640 -0.3568 0.0475 + 199ARG N 6639 4.089 6.380 4.595 0.4558 -0.0739 0.4696 + 199ARG HN 6640 4.114 6.284 4.599 3.5861 0.6728 2.6331 + 199ARG CA 6641 4.109 6.459 4.719 0.1096 -0.3724 -0.4016 + 199ARG HA 6642 4.132 6.561 4.691 1.1483 0.5324 3.1954 + 199ARG CB 6643 3.983 6.444 4.803 -0.1115 -0.5570 -0.9067 + 199ARG HB1 6644 3.904 6.489 4.739 -0.7551 0.0013 0.2307 + 199ARG HB2 6645 3.986 6.515 4.888 -2.5631 -0.4971 -0.7773 + 199ARG CG 6646 3.961 6.299 4.854 0.5872 -0.0891 0.0205 + 199ARG HG1 6647 4.010 6.285 4.952 0.2038 1.0121 0.3941 + 199ARG HG2 6648 4.003 6.233 4.775 -2.3401 0.1533 -1.9256 + 199ARG CD 6649 3.815 6.261 4.862 0.0301 -0.4212 -0.3973 + 199ARG HD1 6650 3.763 6.339 4.922 -0.4905 0.2774 -1.7079 + 199ARG HD2 6651 3.805 6.159 4.903 0.9763 -0.5994 -0.5873 + 199ARG NE 6652 3.754 6.266 4.729 -0.5486 0.1543 0.0516 + 199ARG HE 6653 3.805 6.292 4.647 -1.2463 -0.6544 -0.6483 + 199ARG CZ 6654 3.632 6.221 4.716 0.3573 0.4158 0.0333 + 199ARG NH1 6655 3.594 6.198 4.595 0.2619 -0.7312 -0.3930 + 199ARG HH11 6656 3.516 6.139 4.575 1.3562 -1.7499 -1.8609 + 199ARG HH12 6657 3.666 6.199 4.526 0.1722 -0.3084 -0.4818 + 199ARG NH2 6658 3.546 6.191 4.809 -0.1053 -0.6423 -0.2536 + 199ARG HH21 6659 3.573 6.229 4.898 0.2821 0.6622 -0.9148 + 199ARG HH22 6660 3.450 6.175 4.787 -0.0534 -0.4534 -0.6249 + 199ARG C 6661 4.225 6.419 4.805 -0.5489 0.2055 0.2216 + 199ARG O 6662 4.274 6.309 4.798 -0.3907 0.1090 0.1489 + 200VAL N 6663 4.275 6.517 4.890 -0.0729 0.7900 -0.4554 + 200VAL HN 6664 4.222 6.601 4.886 -0.8847 0.4310 1.3297 + 200VAL CA 6665 4.371 6.499 4.999 0.1606 -0.3245 -0.4160 + 200VAL HA 6666 4.458 6.440 4.978 1.3023 0.7710 1.0294 + 200VAL CB 6667 4.409 6.641 5.055 0.1154 -0.1325 0.5492 + 200VAL HB 6668 4.318 6.699 5.081 0.0958 1.2639 -2.2360 + 200VAL CG1 6669 4.512 6.642 5.172 0.5001 0.3668 -0.1256 + 200VAL HG11 6670 4.545 6.748 5.178 -1.8764 1.1653 0.1488 + 200VAL HG12 6671 4.598 6.572 5.171 0.3236 0.1530 -0.5478 + 200VAL HG13 6672 4.453 6.631 5.265 0.2469 -0.4376 -0.3751 + 200VAL CG2 6673 4.468 6.718 4.933 -0.3134 0.3881 0.5584 + 200VAL HG21 6674 4.554 6.660 4.892 0.9356 3.5912 -1.7061 + 200VAL HG22 6675 4.522 6.811 4.960 0.8687 -0.3247 0.7616 + 200VAL HG23 6676 4.386 6.740 4.861 0.3915 -3.7435 -1.8529 + 200VAL C 6677 4.294 6.414 5.107 -0.0944 -0.3482 -0.2061 + 200VAL O 6678 4.173 6.419 5.125 0.1892 0.2941 -0.3675 + 201LEU N 6679 4.368 6.328 5.174 0.7394 0.6783 -0.0919 + 201LEU HN 6680 4.464 6.309 5.153 0.5146 -1.3000 0.5132 + 201LEU CA 6681 4.327 6.225 5.271 0.8391 0.1958 -0.0718 + 201LEU HA 6682 4.220 6.213 5.261 0.8770 0.0123 -0.2409 + 201LEU CB 6683 4.390 6.081 5.240 0.1501 -0.3273 0.7945 + 201LEU HB1 6684 4.329 5.997 5.279 0.9254 -1.6686 -0.7584 + 201LEU HB2 6685 4.495 6.078 5.277 -0.6424 0.6732 3.2531 + 201LEU CG 6686 4.383 6.041 5.095 -0.1962 -0.4879 0.0478 + 201LEU HG 6687 4.439 6.122 5.042 -0.1699 -0.4132 0.1906 + 201LEU CD1 6688 4.453 5.908 5.065 0.2657 0.2805 -0.0797 + 201LEU HD11 6689 4.460 5.896 4.955 -2.4119 -1.1241 -0.1874 + 201LEU HD12 6690 4.397 5.821 5.107 1.0097 -0.2093 -0.0772 + 201LEU HD13 6691 4.556 5.914 5.107 1.0518 -0.1060 -1.8535 + 201LEU CD2 6692 4.245 6.049 5.030 -0.2989 0.4464 -0.1081 + 201LEU HD21 6693 4.196 6.144 5.060 -1.5688 -0.7923 1.9055 + 201LEU HD22 6694 4.176 5.967 5.060 0.1290 0.5581 1.2265 + 201LEU HD23 6695 4.257 6.061 4.920 0.4869 -0.2329 -0.1117 + 201LEU C 6696 4.367 6.286 5.409 -0.8460 0.2152 0.2770 + 201LEU O 6697 4.278 6.281 5.499 -0.2659 0.4625 0.2141 + 202ILE N 6698 4.487 6.340 5.425 -0.8874 -0.6148 0.0812 + 202ILE HN 6699 4.546 6.346 5.345 -1.6975 1.2791 -0.4464 + 202ILE CA 6700 4.550 6.371 5.553 -0.1437 -0.1791 0.0866 + 202ILE HA 6701 4.544 6.283 5.616 2.5860 -0.7417 -0.3033 + 202ILE CB 6702 4.698 6.393 5.561 -0.0928 0.4815 -0.0964 + 202ILE HB 6703 4.750 6.305 5.517 -0.3143 -0.1730 0.9127 + 202ILE CG2 6704 4.746 6.505 5.475 0.6350 -0.4301 -0.4222 + 202ILE HG21 6705 4.700 6.604 5.497 0.1305 -0.4834 -1.1868 + 202ILE HG22 6706 4.718 6.486 5.369 0.6508 1.5571 -0.8205 + 202ILE HG23 6707 4.856 6.519 5.483 0.6721 0.4356 -1.9342 + 202ILE CG1 6708 4.745 6.408 5.715 1.0324 0.1845 -0.3763 + 202ILE HG11 6709 4.707 6.503 5.760 0.1553 -1.0155 1.5138 + 202ILE HG12 6710 4.856 6.415 5.718 1.4600 -4.2817 0.3816 + 202ILE CD 6711 4.720 6.297 5.807 0.3257 0.6593 0.2806 + 202ILE HD1 6712 4.609 6.294 5.819 0.0647 2.9811 -1.0945 + 202ILE HD2 6713 4.762 6.328 5.905 -0.0144 2.1980 -0.0362 + 202ILE HD3 6714 4.765 6.201 5.772 1.0259 0.4005 1.8105 + 202ILE C 6715 4.464 6.481 5.626 0.4887 0.8990 -0.7746 + 202ILE O 6716 4.452 6.491 5.747 0.6427 -0.1349 -0.4679 + 203ILE N 6717 4.403 6.563 5.541 0.1429 0.0062 0.2223 + 203ILE HN 6718 4.413 6.546 5.443 -1.1523 0.2733 0.0230 + 203ILE CA 6719 4.341 6.687 5.587 -0.5879 0.0842 -0.2743 + 203ILE HA 6720 4.415 6.736 5.649 -1.1248 0.9030 -0.2568 + 203ILE CB 6721 4.310 6.782 5.467 -0.1381 0.1675 0.3254 + 203ILE HB 6722 4.410 6.802 5.422 -0.6143 -1.5832 -1.6318 + 203ILE CG2 6723 4.212 6.722 5.365 0.4191 -0.0928 0.3918 + 203ILE HG21 6724 4.242 6.620 5.331 2.7579 0.5544 0.3386 + 203ILE HG22 6725 4.193 6.793 5.283 3.7401 -0.8683 -1.2158 + 203ILE HG23 6726 4.109 6.708 5.405 0.4133 -0.1565 0.3546 + 203ILE CG1 6727 4.266 6.930 5.503 -0.0951 -0.0078 0.3450 + 203ILE HG11 6728 4.167 6.921 5.553 -0.4946 -1.0765 -0.5912 + 203ILE HG12 6729 4.248 6.998 5.417 -1.4314 -0.8712 -0.0877 + 203ILE CD 6730 4.362 6.998 5.600 -0.4489 -0.7489 0.3508 + 203ILE HD1 6731 4.372 6.934 5.690 -0.0992 -1.1782 0.0087 + 203ILE HD2 6732 4.333 7.102 5.626 1.5852 0.0059 -0.2391 + 203ILE HD3 6733 4.458 7.003 5.545 -1.1521 -0.4055 -0.8899 + 203ILE C 6734 4.225 6.665 5.678 -0.1502 0.8130 0.7083 + 203ILE O 6735 4.208 6.730 5.782 -0.0412 -0.6957 0.7031 + 204VAL N 6736 4.143 6.561 5.643 -0.7121 -0.1592 -0.0640 + 204VAL HN 6737 4.169 6.511 5.561 -1.4295 0.3619 -0.6230 + 204VAL CA 6738 4.021 6.513 5.707 -0.2776 0.0885 -0.5242 + 204VAL HA 6739 3.958 6.600 5.709 0.9274 0.9813 0.7460 + 204VAL CB 6740 3.966 6.401 5.623 -0.0727 -0.7347 0.3348 + 204VAL HB 6741 4.040 6.319 5.619 1.7831 0.7552 1.9802 + 204VAL CG1 6742 3.834 6.366 5.689 -0.0414 0.5913 0.5554 + 204VAL HG11 6743 3.784 6.317 5.603 1.6443 0.2837 -0.2821 + 204VAL HG12 6744 3.768 6.450 5.721 -0.0847 1.1036 -0.8410 + 204VAL HG13 6745 3.850 6.288 5.767 -0.4190 -1.4969 -1.3325 + 204VAL CG2 6746 3.939 6.444 5.480 0.1725 0.2905 -0.4256 + 204VAL HG21 6747 3.879 6.538 5.480 -1.9793 -1.0003 -1.7894 + 204VAL HG22 6748 3.881 6.370 5.422 -1.2690 2.9462 -2.6043 + 204VAL HG23 6749 4.035 6.449 5.426 0.4145 -1.1460 -0.1479 + 204VAL C 6750 4.045 6.463 5.849 0.3824 0.3787 1.2742 + 204VAL O 6751 3.972 6.505 5.938 0.1161 0.2684 -0.4261 + 205GLY N 6752 4.159 6.400 5.869 0.2130 -0.3109 0.1380 + 205GLY HN 6753 4.218 6.383 5.790 0.2728 -0.6691 0.2553 + 205GLY CA 6754 4.208 6.349 5.993 0.0837 0.5930 0.8172 + 205GLY HA1 6755 4.287 6.279 5.972 0.7382 2.0188 -1.8166 + 205GLY HA2 6756 4.127 6.297 6.044 1.0223 -4.5585 -2.2145 + 205GLY C 6757 4.265 6.453 6.081 -0.5430 -1.1650 -0.0738 + 205GLY O 6758 4.242 6.453 6.203 0.1014 0.0362 0.0481 + 206ILE N 6759 4.345 6.552 6.032 -0.0873 0.5782 -0.5825 + 206ILE HN 6760 4.374 6.552 5.936 1.0275 1.8184 -0.2679 + 206ILE CA 6761 4.408 6.639 6.122 -0.3000 -0.5801 -0.4161 + 206ILE HA 6762 4.438 6.577 6.205 -3.6404 0.1018 1.4911 + 206ILE CB 6763 4.541 6.697 6.070 0.5953 -0.2630 -0.4600 + 206ILE HB 6764 4.579 6.755 6.157 -1.5336 0.3689 0.1208 + 206ILE CG2 6765 4.642 6.582 6.035 0.2717 -0.0501 0.1761 + 206ILE HG21 6766 4.603 6.526 5.948 -2.8624 0.4108 1.1751 + 206ILE HG22 6767 4.638 6.499 6.108 -3.1981 -0.9135 -0.8146 + 206ILE HG23 6768 4.745 6.622 6.018 0.1302 -0.1228 -0.9526 + 206ILE CG1 6769 4.505 6.795 5.952 0.1163 -0.1418 0.1909 + 206ILE HG11 6770 4.435 6.875 5.985 -0.1309 0.7243 -2.2793 + 206ILE HG12 6771 4.450 6.730 5.881 0.9787 -2.0421 1.1843 + 206ILE CD 6772 4.631 6.843 5.876 -0.0413 0.3678 0.0835 + 206ILE HD1 6773 4.706 6.872 5.952 -1.1389 0.7558 1.0495 + 206ILE HD2 6774 4.608 6.927 5.806 0.1486 0.5164 0.1978 + 206ILE HD3 6775 4.673 6.752 5.829 1.1033 0.8695 0.1034 + 206ILE C 6776 4.306 6.748 6.180 0.6004 -0.4443 -0.0519 + 206ILE O 6777 4.314 6.804 6.292 -0.2735 1.0788 0.2014 + 207VAL N 6778 4.194 6.782 6.103 0.9131 -0.0808 0.0533 + 207VAL HN 6779 4.181 6.746 6.010 -0.7964 0.0382 0.2187 + 207VAL CA 6780 4.087 6.870 6.159 -0.3322 -0.0017 0.1108 + 207VAL HA 6781 4.133 6.945 6.222 0.5590 1.9850 -2.7419 + 207VAL CB 6782 4.021 6.951 6.045 0.2268 0.2338 0.4222 + 207VAL HB 6783 4.091 6.991 5.969 -0.0271 1.0917 0.6325 + 207VAL CG1 6784 3.912 6.869 5.967 0.6427 0.2555 -0.3542 + 207VAL HG11 6785 3.885 6.924 5.874 0.3336 -0.6635 -0.8153 + 207VAL HG12 6786 3.822 6.856 6.029 1.5589 -1.0988 0.7532 + 207VAL HG13 6787 3.966 6.776 5.938 1.3386 -0.0325 1.7110 + 207VAL CG2 6788 3.940 7.073 6.101 0.4510 -0.0174 -0.0624 + 207VAL HG21 6789 3.861 7.049 6.176 -0.0278 1.2444 -0.1252 + 207VAL HG22 6790 3.890 7.116 6.012 -0.0817 0.8135 0.6122 + 207VAL HG23 6791 4.018 7.143 6.138 1.1847 0.1058 -1.7694 + 207VAL C 6792 3.981 6.794 6.242 -0.5574 0.3322 -0.1652 + 207VAL O 6793 3.906 6.843 6.322 0.0148 -0.2625 -0.3982 + 208LEU N 6794 3.973 6.658 6.225 0.4062 0.2863 -0.0371 + 208LEU HN 6795 4.009 6.609 6.145 -0.3883 -0.5637 0.1059 + 208LEU CA 6796 3.893 6.567 6.316 -0.2909 0.4146 -0.5700 + 208LEU HA 6797 3.798 6.613 6.337 -1.4194 -1.5422 -1.1383 + 208LEU CB 6798 3.887 6.432 6.250 0.0735 0.0551 0.0314 + 208LEU HB1 6799 3.984 6.390 6.214 -1.6632 -3.8528 -0.6258 + 208LEU HB2 6800 3.820 6.445 6.162 -1.1423 -3.2229 0.3117 + 208LEU CG 6801 3.833 6.321 6.346 -0.7081 -0.5521 -0.3556 + 208LEU HG 6802 3.898 6.325 6.436 -0.2262 0.1625 -0.7177 + 208LEU CD1 6803 3.692 6.351 6.389 -0.3858 0.7555 -0.0141 + 208LEU HD11 6804 3.626 6.349 6.300 -0.3711 -0.1070 -0.0207 + 208LEU HD12 6805 3.682 6.441 6.453 -2.5879 -0.6784 1.8172 + 208LEU HD13 6806 3.655 6.275 6.461 -1.8513 1.8234 0.4012 + 208LEU CD2 6807 3.843 6.177 6.283 0.0211 0.2394 0.7094 + 208LEU HD21 6808 3.946 6.139 6.267 -0.0878 -0.5194 1.6656 + 208LEU HD22 6809 3.795 6.188 6.184 0.6022 4.6616 0.6831 + 208LEU HD23 6810 3.795 6.105 6.353 3.1476 -1.3633 1.4007 + 208LEU C 6811 3.974 6.555 6.445 0.2515 -0.4829 -0.4075 + 208LEU O 6812 3.916 6.556 6.555 -0.0076 -0.0444 0.4205 + 209GLY N 6813 4.107 6.551 6.439 0.2681 -0.3221 0.2543 + 209GLY HN 6814 4.153 6.529 6.354 0.2605 -0.9939 0.4202 + 209GLY CA 6815 4.194 6.585 6.552 -0.4878 -0.4800 -0.6914 + 209GLY HA1 6816 4.291 6.609 6.511 0.4201 0.7039 1.9237 + 209GLY HA2 6817 4.203 6.497 6.615 0.3159 -0.4889 -0.8108 + 209GLY C 6818 4.159 6.707 6.629 -0.5520 0.3804 0.3919 + 209GLY O 6819 4.178 6.712 6.752 -0.5088 -0.0293 0.0708 + 210LEU N 6820 4.127 6.817 6.559 -0.6849 -0.0863 1.1161 + 210LEU HN 6821 4.139 6.815 6.461 -0.1647 -1.8426 1.1755 + 210LEU CA 6822 4.090 6.943 6.623 0.9514 -0.3268 0.2127 + 210LEU HA 6823 4.166 6.971 6.694 -0.0715 2.4559 0.3087 + 210LEU CB 6824 4.089 7.055 6.518 -0.9106 0.5898 -0.0423 + 210LEU HB1 6825 4.039 7.022 6.424 0.2544 -1.5000 0.0107 + 210LEU HB2 6826 4.194 7.064 6.483 -0.7829 2.3766 0.6721 + 210LEU CG 6827 4.044 7.196 6.556 0.0016 -1.2131 0.0527 + 210LEU HG 6828 4.081 7.210 6.660 -0.6728 -0.9560 0.2660 + 210LEU CD1 6829 4.123 7.290 6.456 0.1483 0.0224 0.0995 + 210LEU HD11 6830 4.096 7.287 6.349 -0.8877 0.0365 0.3497 + 210LEU HD12 6831 4.234 7.285 6.467 0.0958 -2.6788 0.0629 + 210LEU HD13 6832 4.090 7.389 6.495 -3.3156 -2.0040 2.9979 + 210LEU CD2 6833 3.889 7.224 6.544 0.1735 -0.0221 0.1910 + 210LEU HD21 6834 3.851 7.178 6.450 0.4016 -3.5861 1.6753 + 210LEU HD22 6835 3.870 7.331 6.567 0.4197 -0.2488 1.5414 + 210LEU HD23 6836 3.838 7.164 6.622 1.5180 0.7494 1.7097 + 210LEU C 6837 3.953 6.932 6.692 1.1111 0.3013 -0.1716 + 210LEU O 6838 3.941 6.977 6.805 1.3449 0.1366 0.4004 + 211LEU N 6839 3.861 6.846 6.642 0.2174 -0.1369 0.0091 + 211LEU HN 6840 3.886 6.799 6.558 1.6637 -1.1613 0.9809 + 211LEU CA 6841 3.745 6.796 6.724 -0.4864 -1.0787 0.4981 + 211LEU HA 6842 3.700 6.884 6.765 0.2147 -0.9411 0.9858 + 211LEU CB 6843 3.624 6.726 6.648 -0.6692 1.2206 0.2504 + 211LEU HB1 6844 3.558 6.679 6.724 0.1518 0.3614 0.4513 + 211LEU HB2 6845 3.666 6.646 6.584 -0.0715 0.0686 2.0083 + 211LEU CG 6846 3.534 6.822 6.568 0.1149 0.3613 -0.6452 + 211LEU HG 6847 3.461 6.766 6.506 -1.3602 -0.2185 1.4761 + 211LEU CD1 6848 3.448 6.910 6.666 -0.0098 -0.1457 -0.5943 + 211LEU HD11 6849 3.392 6.846 6.737 -1.0862 1.8524 0.4548 + 211LEU HD12 6850 3.372 6.966 6.607 0.2008 0.7322 -0.0411 + 211LEU HD13 6851 3.503 6.983 6.728 0.3286 -0.9330 0.0347 + 211LEU CD2 6852 3.609 6.914 6.473 -0.1440 0.4378 -0.1307 + 211LEU HD21 6853 3.680 6.868 6.400 -0.0536 -1.2638 0.9641 + 211LEU HD22 6854 3.661 6.991 6.533 1.7084 0.3123 -1.4985 + 211LEU HD23 6855 3.530 6.970 6.420 -0.1117 2.2562 1.6519 + 211LEU C 6856 3.776 6.718 6.851 0.5522 0.3423 0.0100 + 211LEU O 6857 3.719 6.733 6.959 -0.0337 0.3274 0.0045 + 212VAL N 6858 3.882 6.633 6.844 0.5722 -0.0713 0.0549 + 212VAL HN 6859 3.938 6.626 6.761 0.1002 -1.5999 -0.1730 + 212VAL CA 6860 3.933 6.569 6.966 -0.1409 -1.0328 -0.2796 + 212VAL HA 6861 3.853 6.524 7.023 0.7507 -2.0130 0.2303 + 212VAL CB 6862 4.028 6.457 6.933 -0.3328 -0.4624 0.7928 + 212VAL HB 6863 4.087 6.494 6.846 -0.8207 0.5025 0.8607 + 212VAL CG1 6864 4.146 6.422 7.033 0.3914 0.3899 -0.2563 + 212VAL HG11 6865 4.214 6.510 7.028 -0.6107 1.0983 -3.5169 + 212VAL HG12 6866 4.217 6.341 7.004 2.0263 1.3747 0.7908 + 212VAL HG13 6867 4.104 6.396 7.133 0.7108 -0.7203 -0.3979 + 212VAL CG2 6868 3.945 6.334 6.886 0.2501 0.1638 0.2052 + 212VAL HG21 6869 3.894 6.360 6.791 -0.8532 2.7792 1.4149 + 212VAL HG22 6870 3.859 6.302 6.950 1.5325 -2.1062 0.9065 + 212VAL HG23 6871 4.007 6.244 6.864 0.4922 0.5554 -0.7382 + 212VAL C 6872 4.008 6.664 7.058 -0.1275 -0.2637 0.7708 + 212VAL O 6873 4.005 6.640 7.180 -0.3819 -0.0290 -0.1671 + 213PHE N 6874 4.072 6.772 7.008 0.5950 -0.2454 -0.0424 + 213PHE HN 6875 4.095 6.779 6.912 -0.0542 0.5492 -0.1545 + 213PHE CA 6876 4.125 6.877 7.098 0.2115 -0.6347 -0.0461 + 213PHE HA 6877 4.180 6.837 7.182 1.0817 0.1671 -0.2179 + 213PHE CB 6878 4.228 6.972 7.023 -0.0082 -0.5952 0.0419 + 213PHE HB1 6879 4.233 7.073 7.068 -0.0968 -0.2765 -0.6390 + 213PHE HB2 6880 4.191 6.986 6.919 3.1779 -1.0457 -1.2845 + 213PHE CG 6881 4.376 6.922 7.020 -0.7069 -0.3545 -0.1345 + 213PHE CD1 6882 4.456 6.927 6.899 1.0856 -0.5186 -0.0136 + 213PHE HD1 6883 4.407 6.959 6.808 1.1160 1.4921 0.6100 + 213PHE CE1 6884 4.587 6.895 6.896 -0.0299 0.6198 0.2458 + 213PHE HE1 6885 4.630 6.907 6.798 -2.4115 -0.7106 -1.0388 + 213PHE CZ 6886 4.649 6.851 7.013 -0.4469 -0.2359 -0.5328 + 213PHE HZ 6887 4.752 6.819 7.005 0.4538 1.4192 2.5977 + 213PHE CD2 6888 4.439 6.866 7.137 0.8827 -0.2552 0.3105 + 213PHE HD2 6889 4.389 6.861 7.232 -1.1882 0.2241 -0.7006 + 213PHE CE2 6890 4.577 6.847 7.136 0.3380 -0.2693 0.3551 + 213PHE HE2 6891 4.622 6.805 7.225 1.7543 -1.0810 -0.6995 + 213PHE C 6892 4.020 6.956 7.174 0.1416 0.4121 -0.1035 + 213PHE O 6893 4.034 6.981 7.295 -0.1317 0.8590 -0.0385 + 214VAL N 6894 3.914 6.994 7.105 0.3783 -0.5210 -0.0474 + 214VAL HN 6895 3.905 6.971 7.009 -0.1553 -0.0180 -0.1255 + 214VAL CA 6896 3.789 7.049 7.158 0.7006 -0.5316 -0.0744 + 214VAL HA 6897 3.812 7.147 7.198 0.0698 0.6852 -2.5319 + 214VAL CB 6898 3.685 7.078 7.046 -0.7034 -0.7498 -0.0353 + 214VAL HB 6899 3.681 6.995 6.972 -0.7963 -1.0999 0.3615 + 214VAL CG1 6900 3.542 7.101 7.103 0.1137 0.0786 0.7003 + 214VAL HG11 6901 3.490 7.145 7.015 2.3969 -0.6130 -1.0797 + 214VAL HG12 6902 3.547 7.182 7.179 2.1500 -0.1177 0.8237 + 214VAL HG13 6903 3.483 7.019 7.148 -0.9386 1.0468 1.1402 + 214VAL CG2 6904 3.743 7.199 6.964 -0.3957 1.1990 0.3002 + 214VAL HG21 6905 3.665 7.247 6.901 1.1192 2.2591 -0.8386 + 214VAL HG22 6906 3.808 7.152 6.887 -2.7198 -0.7340 -0.6013 + 214VAL HG23 6907 3.808 7.272 7.018 2.1444 0.0993 -1.1111 + 214VAL C 6908 3.735 6.972 7.274 0.1855 -0.0443 -0.5026 + 214VAL O 6909 3.698 7.033 7.375 -0.1006 0.0498 -0.0160 + 215SER N 6910 3.728 6.835 7.270 -0.7616 -0.3231 -0.0079 + 215SER HN 6911 3.757 6.782 7.190 -2.4442 -0.5205 -0.5282 + 215SER CA 6912 3.684 6.747 7.376 -0.0925 0.2952 0.1141 + 215SER HA 6913 3.751 6.763 7.459 -0.3269 3.1491 -0.1595 + 215SER CB 6914 3.533 6.760 7.414 0.0301 0.6111 -0.3989 + 215SER HB1 6915 3.465 6.735 7.329 -0.9125 0.2418 0.4384 + 215SER HB2 6916 3.508 6.863 7.447 -1.7031 0.0431 0.1619 + 215SER OG 6917 3.499 6.683 7.528 0.4796 -0.4019 0.4365 + 215SER HG1 6918 3.536 6.733 7.601 0.5569 1.2336 -0.6691 + 215SER C 6919 3.691 6.606 7.316 0.2790 0.9723 0.2866 + 215SER O 6920 3.645 6.586 7.204 -0.2354 0.0874 0.1242 + 216THR N 6921 3.741 6.512 7.406 -0.0665 0.0683 -0.3134 + 216THR HN 6922 3.753 6.540 7.501 -2.2772 -0.8853 0.3265 + 216THR CA 6923 3.764 6.368 7.386 0.1949 -0.4556 0.4691 + 216THR HA 6924 3.674 6.327 7.429 0.8847 -1.4264 1.0291 + 216THR CB 6925 3.783 6.322 7.240 -0.4780 -0.2422 -0.0498 + 216THR HB 6926 3.845 6.405 7.200 -0.6143 -0.0019 0.2261 + 216THR OG1 6927 3.661 6.325 7.167 0.1629 0.0270 0.4905 + 216THR HG1 6928 3.634 6.417 7.168 0.8735 0.3065 3.8756 + 216THR CG2 6929 3.844 6.183 7.213 -0.0818 0.5182 0.0102 + 216THR HG21 6930 3.857 6.182 7.102 -0.0223 0.4412 0.0180 + 216THR HG22 6931 3.785 6.102 7.260 -0.5370 1.9248 1.9951 + 216THR HG23 6932 3.949 6.174 7.247 0.0825 0.9305 -0.3707 + 216THR C 6933 3.884 6.324 7.456 -1.1833 0.2422 0.1443 + 216THR O 6934 3.990 6.393 7.461 -0.1590 0.3151 1.1429 + 217THR N 6935 3.876 6.212 7.529 -0.0511 -0.2098 0.4021 + 217THR HN 6936 3.793 6.158 7.520 -0.2090 0.1864 -0.7521 + 217THR CA 6937 3.989 6.145 7.592 0.5201 0.3494 -0.2709 + 217THR HA 6938 4.072 6.153 7.523 0.3247 -4.1122 -1.2885 + 217THR CB 6939 4.015 6.218 7.723 0.1820 0.1323 0.0081 + 217THR HB 6940 4.012 6.328 7.705 -0.9741 0.2695 0.9155 + 217THR OG1 6941 4.147 6.194 7.769 0.3916 -0.5043 -0.2070 + 217THR HG1 6942 4.148 6.244 7.851 -2.1867 -2.5277 1.2562 + 217THR CG2 6943 3.913 6.188 7.836 0.0890 -0.1921 0.0006 + 217THR HG21 6944 3.810 6.200 7.795 1.0971 1.5156 -2.2856 + 217THR HG22 6945 3.931 6.256 7.922 -0.5628 -1.4328 1.1539 + 217THR HG23 6946 3.920 6.081 7.865 -0.0109 -0.0720 0.4721 + 217THR C 6947 3.967 5.999 7.603 -0.2308 -0.1225 -0.2171 + 217THR O 6948 3.855 5.952 7.591 -0.3397 -0.8638 0.1868 + 218VAL N 6949 4.074 5.912 7.627 0.1991 -0.0116 -0.2519 + 218VAL HN 6950 4.168 5.944 7.630 -0.5410 2.7816 -2.3234 + 218VAL CA 6951 4.051 5.766 7.621 0.0580 1.0284 0.2294 + 218VAL HA 6952 3.957 5.738 7.575 0.6092 -2.4004 0.9100 + 218VAL CB 6953 4.156 5.699 7.533 0.3569 0.2354 -0.3194 + 218VAL HB 6954 4.140 5.589 7.534 2.9517 -0.2238 -0.9512 + 218VAL CG1 6955 4.141 5.733 7.387 0.4791 -0.0487 -0.4175 + 218VAL HG11 6956 4.204 5.666 7.325 1.0960 -0.2330 0.3841 + 218VAL HG12 6957 4.166 5.839 7.367 0.6132 -0.1271 -0.6660 + 218VAL HG13 6958 4.032 5.734 7.364 0.0817 -4.0920 0.5349 + 218VAL CG2 6959 4.294 5.744 7.577 -0.7254 0.1002 -0.0552 + 218VAL HG21 6960 4.363 5.680 7.518 -0.7194 0.9985 -1.0446 + 218VAL HG22 6961 4.305 5.708 7.682 -0.0939 -4.1472 -1.3966 + 218VAL HG23 6962 4.322 5.851 7.565 1.5753 -0.1254 2.3925 + 218VAL C 6963 4.036 5.703 7.753 -0.2735 -0.2229 0.0048 + 218VAL O 6964 4.048 5.578 7.767 -0.0116 0.2937 -0.1853 + 219THR N 6965 4.000 5.771 7.860 -0.4545 0.5837 -0.0118 + 219THR HN 6966 3.988 5.867 7.836 -0.3252 0.1525 -2.0293 + 219THR CA 6967 3.952 5.721 7.994 -0.4755 0.6141 0.2417 + 219THR HA 6968 4.009 5.630 8.003 -1.2177 0.0956 -0.2710 + 219THR CB 6969 3.965 5.819 8.114 -0.1090 0.1994 0.0404 + 219THR HB 6970 3.938 5.770 8.210 1.4024 0.3338 0.5581 + 219THR OG1 6971 3.894 5.937 8.091 -0.3496 0.5613 0.6275 + 219THR HG1 6972 3.927 6.010 8.145 -1.1625 0.0336 1.8932 + 219THR CG2 6973 4.110 5.873 8.111 -0.9470 -0.3458 0.0105 + 219THR HG21 6974 4.124 5.935 8.020 -1.5020 1.3900 1.0669 + 219THR HG22 6975 4.189 5.795 8.121 -0.3809 0.0711 -1.1277 + 219THR HG23 6976 4.127 5.948 8.191 1.1838 -0.3000 -0.4120 + 219THR C 6977 3.805 5.684 7.982 -0.0790 -0.1621 0.2154 + 219THR O 6978 3.732 5.740 7.902 0.4397 -0.5525 0.1550 + 220ALA N 6979 3.763 5.585 8.060 0.1145 -0.1840 -0.8834 + 220ALA HN 6980 3.809 5.548 8.141 -0.7202 0.6998 0.0316 + 220ALA CA 6981 3.623 5.541 8.058 -0.5502 0.5921 0.4014 + 220ALA HA 6982 3.596 5.500 7.962 1.4225 -1.8844 0.8079 + 220ALA CB 6983 3.602 5.428 8.165 -0.0406 -0.6224 0.1678 + 220ALA HB1 6984 3.676 5.346 8.156 1.6332 0.9155 -0.8931 + 220ALA HB2 6985 3.500 5.387 8.156 -0.8689 1.0545 1.3075 + 220ALA HB3 6986 3.616 5.474 8.265 0.4294 1.8288 -0.9475 + 220ALA C 6987 3.517 5.650 8.090 0.8486 -0.0289 0.1089 + 220ALA O 6988 3.408 5.651 8.036 -1.0222 0.3772 -0.0774 + 221THR N 6989 3.546 5.750 8.176 -0.6833 0.1133 -0.3342 + 221THR HN 6990 3.638 5.765 8.209 -0.9358 0.1632 0.3585 + 221THR CA 6991 3.458 5.871 8.206 0.2342 0.2820 0.0712 + 221THR HA 6992 3.360 5.839 8.236 -0.2298 1.3528 -0.2515 + 221THR CB 6993 3.512 5.956 8.322 0.1845 -0.3116 -0.2632 + 221THR HB 6994 3.475 6.060 8.332 -2.0262 -1.0243 -0.6611 + 221THR OG1 6995 3.659 5.973 8.325 0.1946 -0.0100 -0.4911 + 221THR HG1 6996 3.678 6.046 8.265 -1.5156 -0.5721 -1.8182 + 221THR CG2 6997 3.484 5.877 8.458 -0.5957 0.3477 -0.0243 + 221THR HG21 6998 3.526 5.936 8.542 -1.7138 0.3557 0.5564 + 221THR HG22 6999 3.538 5.780 8.463 0.0241 0.7362 3.1825 + 221THR HG23 7000 3.373 5.866 8.460 -0.5956 -0.9534 -2.8264 + 221THR C 7001 3.432 5.951 8.081 0.2455 0.1054 -0.3091 + 221THR O 7002 3.320 5.997 8.055 0.4047 -0.2151 0.1785 + 222LYS N 7003 3.539 5.965 7.998 -0.2614 -0.2685 0.0510 + 222LYS HN 7004 3.630 5.930 8.020 0.1660 1.2968 0.9121 + 222LYS CA 7005 3.538 6.038 7.876 0.3161 -0.5141 0.0894 + 222LYS HA 7006 3.639 6.039 7.840 0.1338 0.4796 -0.4179 + 222LYS CB 7007 3.433 5.963 7.773 -0.0795 -0.1799 0.4449 + 222LYS HB1 7008 3.405 6.014 7.678 1.5815 -1.6918 -0.9463 + 222LYS HB2 7009 3.340 5.929 7.822 -0.5218 -0.6704 -0.7046 + 222LYS CG 7010 3.504 5.833 7.732 0.5362 -0.0453 0.2452 + 222LYS HG1 7011 3.516 5.765 7.819 -0.2251 -0.7607 -0.1979 + 222LYS HG2 7012 3.603 5.862 7.691 -0.4436 -0.2518 -2.4660 + 222LYS CD 7013 3.430 5.768 7.629 0.3916 0.9081 -0.1425 + 222LYS HD1 7014 3.437 5.833 7.539 -0.6790 1.5375 0.2205 + 222LYS HD2 7015 3.322 5.770 7.651 0.0628 -1.2410 -1.2372 + 222LYS CE 7016 3.481 5.630 7.600 -0.8688 0.3019 0.0842 + 222LYS HE1 7017 3.498 5.568 7.691 3.5098 0.7600 -0.1944 + 222LYS HE2 7018 3.578 5.639 7.546 -0.6660 -2.1169 -0.0614 + 222LYS NZ 7019 3.388 5.555 7.512 -0.5697 0.0211 -0.0768 + 222LYS HZ1 7020 3.385 5.604 7.420 -0.2136 -2.4927 -1.5279 + 222LYS HZ2 7021 3.295 5.557 7.559 -0.0990 -1.9653 1.0432 + 222LYS HZ3 7022 3.418 5.457 7.496 -1.2427 -0.0617 -0.9472 + 222LYS C 7023 3.498 6.185 7.884 -0.6743 0.2467 0.1248 + 222LYS O 7024 3.461 6.239 7.983 -0.2243 -0.1160 0.1270 + 223GLY N 7025 3.514 6.246 7.768 -0.1944 -0.4883 0.0249 + 223GLY HN 7026 3.558 6.192 7.696 1.4591 0.2304 0.4374 + 223GLY CA 7027 3.483 6.384 7.737 0.0258 -0.3180 0.7244 + 223GLY HA1 7028 3.494 6.386 7.630 2.0064 -1.6048 0.8689 + 223GLY HA2 7029 3.544 6.452 7.795 0.5815 -1.4455 1.4963 + 223GLY C 7030 3.329 6.416 7.748 -0.4459 0.2636 -0.2389 + 223GLY O 7031 3.246 6.346 7.806 0.1986 -1.0825 -0.0424 + 224TYR N 7032 3.304 6.522 7.671 -0.9207 -0.1001 -0.1973 + 224TYR HN 7033 3.379 6.580 7.643 -2.9338 3.4799 1.1797 + 224TYR CA 7034 3.171 6.558 7.637 0.3826 0.1732 0.3381 + 224TYR HA 7035 3.101 6.516 7.707 0.1379 1.2149 0.7392 + 224TYR CB 7036 3.146 6.708 7.624 -0.3549 -0.7473 0.0772 + 224TYR HB1 7037 3.038 6.723 7.602 -0.0734 -0.6827 -1.3457 + 224TYR HB2 7038 3.184 6.755 7.531 -0.8591 1.3035 0.8468 + 224TYR CG 7039 3.187 6.801 7.734 -0.2896 -0.8159 0.0009 + 224TYR CD1 7040 3.283 6.904 7.733 -0.7769 -0.3057 -0.6228 + 224TYR HD1 7041 3.340 6.915 7.643 -1.5398 0.0593 -1.0684 + 224TYR CE1 7042 3.315 6.978 7.851 1.0512 -0.1517 -0.0029 + 224TYR HE1 7043 3.385 7.060 7.848 -1.5195 2.2110 0.6376 + 224TYR CZ 7044 3.244 6.956 7.970 0.1795 0.8117 -0.2084 + 224TYR OH 7045 3.268 7.035 8.076 0.4638 0.6517 0.0020 + 224TYR HH 7046 3.302 7.121 8.050 0.3507 1.0287 1.0294 + 224TYR CD2 7047 3.114 6.786 7.850 -0.4138 -0.0783 0.6296 + 224TYR HD2 7048 3.036 6.712 7.856 -0.6886 0.1793 0.2992 + 224TYR CE2 7049 3.138 6.855 7.972 -0.5463 -0.6289 0.4320 + 224TYR HE2 7050 3.083 6.832 8.062 0.9990 0.3861 1.6754 + 224TYR C 7051 3.139 6.509 7.490 -0.2107 0.3357 -0.2566 + 224TYR O 7052 3.026 6.471 7.457 -0.3178 0.1980 0.1772 + 225ALA N 7053 3.247 6.486 7.415 0.2312 -0.2855 0.0209 + 225ALA HN 7054 3.340 6.495 7.449 0.6888 -0.4940 -1.1093 + 225ALA CA 7055 3.242 6.407 7.290 0.3623 0.3486 0.2363 + 225ALA HA 7056 3.143 6.383 7.254 1.2290 -1.4572 -1.0597 + 225ALA CB 7057 3.324 6.479 7.175 0.0659 0.0231 -0.5924 + 225ALA HB1 7058 3.430 6.490 7.209 -0.1998 -0.7703 0.5707 + 225ALA HB2 7059 3.283 6.582 7.168 2.6863 1.1607 -0.4122 + 225ALA HB3 7060 3.331 6.426 7.078 -1.2310 0.9614 -1.2254 + 225ALA C 7061 3.297 6.269 7.311 0.8927 0.9748 0.2149 + 225ALA O 7062 3.393 6.270 7.388 -0.6205 0.8676 0.0576 + 226GLY N 7063 3.243 6.158 7.251 -0.5428 -0.6411 -0.2521 + 226GLY HN 7064 3.166 6.164 7.188 0.2463 -1.9647 -1.4216 + 226GLY CA 7065 3.293 6.022 7.277 -0.3999 -0.2051 0.3353 + 226GLY HA1 7066 3.225 5.943 7.248 -1.5946 1.0972 -0.5467 + 226GLY HA2 7067 3.321 6.021 7.381 -1.1888 -0.3537 0.5525 + 226GLY C 7068 3.429 5.998 7.203 -0.5554 -0.3293 1.5539 + 226GLY O 7069 3.520 5.951 7.262 -0.2392 0.3562 -0.0590 + 227ALA N 7070 3.435 6.031 7.078 0.0392 -0.6434 0.3449 + 227ALA HN 7071 3.355 6.072 7.036 0.4771 -0.5782 -0.4657 + 227ALA CA 7072 3.555 6.011 7.002 0.3766 0.6754 -0.1502 + 227ALA HA 7073 3.639 6.046 7.061 0.0096 0.0703 0.7615 + 227ALA CB 7074 3.567 5.865 6.960 -0.5174 -0.4957 -0.2695 + 227ALA HB1 7075 3.477 5.841 6.899 -0.9004 -0.4380 0.2706 + 227ALA HB2 7076 3.564 5.793 7.044 0.2366 0.7984 0.8969 + 227ALA HB3 7077 3.654 5.842 6.894 -1.3403 -3.4042 -0.4646 + 227ALA C 7078 3.559 6.101 6.877 0.1001 0.1221 -0.5191 + 227ALA O 7079 3.572 6.052 6.767 -0.2728 0.2269 -0.2171 + 228GLY N 7080 3.552 6.232 6.896 0.3541 0.0585 0.2549 + 228GLY HN 7081 3.566 6.275 6.985 0.9364 0.4130 0.0028 + 228GLY CA 7082 3.520 6.328 6.790 -0.2681 -0.7169 0.2745 + 228GLY HA1 7083 3.598 6.347 6.717 0.2789 0.4101 1.1277 + 228GLY HA2 7084 3.506 6.416 6.850 -1.1539 -0.0624 -0.8584 + 228GLY C 7085 3.389 6.304 6.715 0.4028 0.1088 0.2048 + 228GLY O 7086 3.310 6.213 6.741 -0.6941 -0.5266 -0.1721 + 229LEU N 7087 3.361 6.396 6.623 -0.0194 -0.2447 -0.5267 + 229LEU HN 7088 3.432 6.456 6.588 -0.6470 0.8650 0.0428 + 229LEU CA 7089 3.237 6.413 6.550 -0.2518 0.1779 0.3144 + 229LEU HA 7090 3.158 6.393 6.621 0.9554 0.2774 1.7357 + 229LEU CB 7091 3.235 6.556 6.494 -0.1302 -0.3820 0.0804 + 229LEU HB1 7092 3.321 6.571 6.426 -0.5374 0.8570 -0.1899 + 229LEU HB2 7093 3.255 6.634 6.571 0.8057 -0.6408 0.1085 + 229LEU CG 7094 3.106 6.602 6.428 0.6057 -1.0927 -0.1102 + 229LEU HG 7095 3.088 6.544 6.335 -1.1004 3.7613 -3.1986 + 229LEU CD1 7096 2.981 6.592 6.518 0.0371 0.3042 -1.2226 + 229LEU HD11 7097 2.966 6.482 6.526 -0.5905 0.3923 -1.0834 + 229LEU HD12 7098 2.896 6.643 6.467 1.5094 3.1925 -1.0073 + 229LEU HD13 7099 2.997 6.650 6.612 0.0769 0.3157 -1.2369 + 229LEU CD2 7100 3.126 6.744 6.381 0.1730 -0.4351 -0.4657 + 229LEU HD21 7101 3.226 6.751 6.334 0.7605 -0.5642 0.7161 + 229LEU HD22 7102 3.122 6.814 6.468 0.5578 0.7442 -1.3695 + 229LEU HD23 7103 3.052 6.777 6.306 0.4218 -2.9331 -1.9168 + 229LEU C 7104 3.226 6.310 6.439 0.1817 -0.0308 -0.4100 + 229LEU O 7105 3.324 6.282 6.364 -0.8538 0.2404 -0.4187 + 230ASN N 7106 3.105 6.250 6.421 -0.1083 0.6120 0.2750 + 230ASN HN 7107 3.032 6.257 6.488 -2.3780 -3.7469 -1.3307 + 230ASN CA 7108 3.074 6.150 6.312 0.7017 0.5623 -0.1223 + 230ASN HA 7109 3.045 6.213 6.230 -0.5055 0.5945 0.3034 + 230ASN CB 7110 3.189 6.044 6.269 -0.6688 0.7260 0.7393 + 230ASN HB1 7111 3.231 5.993 6.358 1.0845 0.0814 -0.3932 + 230ASN HB2 7112 3.271 6.100 6.221 -1.7364 0.5724 -1.3910 + 230ASN CG 7113 3.145 5.942 6.153 1.0825 0.5964 0.3696 + 230ASN OD1 7114 3.027 5.932 6.113 -0.1122 0.3221 -0.1125 + 230ASN ND2 7115 3.239 5.869 6.092 -0.1424 -0.6402 -0.3169 + 230ASN HD21 7116 3.225 5.825 6.003 -1.1382 0.0871 -0.5413 + 230ASN HD22 7117 3.333 5.900 6.100 -0.1426 -0.4698 -0.9370 + 230ASN C 7118 2.954 6.070 6.363 -0.1360 0.2985 0.1282 + 230ASN O 7119 2.964 5.978 6.441 -0.6571 -0.0330 -0.6948 + 231PRO N 7120 2.835 6.106 6.323 -0.0593 0.3171 -0.2548 + 231PRO CD 7121 2.801 6.240 6.257 0.1045 -0.6135 -0.5609 + 231PRO HD1 7122 2.830 6.242 6.149 2.3114 -1.6822 -0.0498 + 231PRO HD2 7123 2.860 6.318 6.309 -0.5997 -1.0511 0.9629 + 231PRO CA 7124 2.714 6.041 6.358 -0.5041 -0.5511 -0.0708 + 231PRO HA 7125 2.707 6.053 6.465 -2.1750 0.2424 -0.2288 + 231PRO CB 7126 2.603 6.124 6.286 -0.9292 -0.5235 -0.5745 + 231PRO HB1 7127 2.507 6.108 6.339 0.3498 -2.1527 1.3806 + 231PRO HB2 7128 2.595 6.079 6.184 -0.8057 -0.3611 -0.6561 + 231PRO CG 7129 2.655 6.265 6.273 0.5133 -0.6461 -0.1977 + 231PRO HG1 7130 2.605 6.310 6.184 -0.4653 -0.8650 0.2209 + 231PRO HG2 7131 2.639 6.324 6.366 -2.0551 -2.3728 0.5629 + 231PRO C 7132 2.697 5.892 6.326 -0.7933 -0.1777 -0.0765 + 231PRO O 7133 2.626 5.833 6.397 0.3163 -0.1725 -0.1242 + 232ALA N 7134 2.762 5.831 6.222 -0.4703 -0.3604 -0.0484 + 232ALA HN 7135 2.813 5.882 6.154 1.4979 0.2465 1.7806 + 232ALA CA 7136 2.764 5.692 6.209 -0.6367 0.3081 0.5570 + 232ALA HA 7137 2.664 5.651 6.214 -0.7627 0.0802 -2.1348 + 232ALA CB 7138 2.814 5.660 6.066 0.1242 -0.0143 -0.1912 + 232ALA HB1 7139 2.752 5.700 5.982 -1.6637 2.8129 2.2561 + 232ALA HB2 7140 2.824 5.551 6.051 0.4770 0.1864 -1.5040 + 232ALA HB3 7141 2.908 5.716 6.048 -1.1690 2.5882 0.6489 + 232ALA C 7142 2.850 5.630 6.326 0.0913 0.8675 0.7534 + 232ALA O 7143 2.801 5.550 6.402 0.6089 0.2974 -0.3914 + 233ARG N 7144 2.969 5.685 6.348 -0.3166 0.4330 -0.2502 + 233ARG HN 7145 3.000 5.758 6.288 3.5987 -0.9189 -0.1524 + 233ARG CA 7146 3.061 5.648 6.456 0.5453 0.0805 0.0512 + 233ARG HA 7147 3.099 5.547 6.449 -0.5346 -0.3312 -0.0639 + 233ARG CB 7148 3.177 5.745 6.458 -0.1632 -0.0592 -0.2722 + 233ARG HB1 7149 3.156 5.834 6.520 -1.4364 1.1233 -2.2872 + 233ARG HB2 7150 3.208 5.782 6.358 1.4906 0.0114 0.2296 + 233ARG CG 7151 3.313 5.691 6.519 0.0819 0.0675 0.9347 + 233ARG HG1 7152 3.382 5.776 6.500 -1.1114 0.5594 -1.5657 + 233ARG HG2 7153 3.345 5.607 6.453 -0.8570 0.7313 -0.4126 + 233ARG CD 7154 3.316 5.643 6.666 -0.4999 0.2925 0.0390 + 233ARG HD1 7155 3.414 5.599 6.697 -1.7277 -2.1962 0.6736 + 233ARG HD2 7156 3.240 5.563 6.666 -0.7652 0.3565 3.6358 + 233ARG NE 7157 3.274 5.744 6.764 0.1771 -0.0544 -0.5560 + 233ARG HE 7158 3.246 5.836 6.735 1.1101 0.8351 1.1951 + 233ARG CZ 7159 3.226 5.704 6.878 -0.4444 0.2333 -0.0749 + 233ARG NH1 7160 3.257 5.586 6.927 0.1369 0.1496 -0.1666 + 233ARG HH11 7161 3.250 5.569 7.026 1.0392 1.3659 0.1362 + 233ARG HH12 7162 3.323 5.531 6.875 0.2311 -0.1937 0.3071 + 233ARG NH2 7163 3.166 5.798 6.948 0.4666 -0.1291 0.3227 + 233ARG HH21 7164 3.134 5.777 7.041 -1.9304 0.1974 -0.3650 + 233ARG HH22 7165 3.169 5.893 6.917 1.8471 -0.6229 -1.2109 + 233ARG C 7166 2.989 5.646 6.595 0.8888 0.4180 -0.7753 + 233ARG O 7167 2.993 5.544 6.665 -0.4633 -0.6421 -0.3327 + 234CYS N 7168 2.914 5.752 6.626 0.1914 0.7436 0.5401 + 234CYS HN 7169 2.910 5.829 6.562 0.9962 -2.3858 -3.7378 + 234CYS CA 7170 2.842 5.776 6.747 0.0748 -0.0661 -0.4233 + 234CYS HA 7171 2.908 5.757 6.830 -0.8241 0.2098 0.3744 + 234CYS CB 7172 2.801 5.928 6.748 0.7705 0.3187 0.4016 + 234CYS HB1 7173 2.734 5.952 6.663 0.2471 -1.2178 0.3482 + 234CYS HB2 7174 2.889 5.988 6.716 -0.6678 0.8747 -2.9077 + 234CYS SG 7175 2.742 5.996 6.908 -0.7412 0.1635 -0.2113 + 234CYS HG1 7176 2.618 5.949 6.903 -0.2657 -1.3668 1.2363 + 234CYS C 7177 2.725 5.674 6.769 -0.1062 -0.1980 0.4220 + 234CYS O 7178 2.703 5.619 6.881 0.2396 -0.2926 0.4807 + 235LEU N 7179 2.649 5.654 6.657 0.3621 -0.2251 0.9905 + 235LEU HN 7180 2.690 5.689 6.572 2.1334 -2.3042 0.9117 + 235LEU CA 7181 2.531 5.567 6.635 0.2652 -0.4011 0.6215 + 235LEU HA 7182 2.458 5.594 6.709 -0.3718 0.8996 -0.4311 + 235LEU CB 7183 2.477 5.590 6.495 0.1617 0.4353 0.2108 + 235LEU HB1 7184 2.553 5.563 6.418 -1.4176 -2.0880 -0.5684 + 235LEU HB2 7185 2.457 5.697 6.473 1.5562 0.7932 0.5861 + 235LEU CG 7186 2.345 5.509 6.456 0.4449 -0.4771 -0.3541 + 235LEU HG 7187 2.349 5.402 6.485 -1.2382 -0.4260 0.1627 + 235LEU CD1 7188 2.214 5.570 6.527 0.3384 -0.2638 0.4261 + 235LEU HD11 7189 2.215 5.543 6.634 -0.4992 1.8446 1.0270 + 235LEU HD12 7190 2.113 5.551 6.485 -0.6649 0.2883 2.4565 + 235LEU HD13 7191 2.229 5.679 6.544 3.8702 -0.8946 2.0768 + 235LEU CD2 7192 2.325 5.493 6.303 -0.0262 0.0028 0.1074 + 235LEU HD21 7193 2.411 5.438 6.260 -1.6001 -1.9277 -0.7405 + 235LEU HD22 7194 2.332 5.584 6.241 1.0338 -1.4997 -2.1022 + 235LEU HD23 7195 2.240 5.431 6.266 0.2901 0.4152 -1.3631 + 235LEU C 7196 2.557 5.420 6.647 0.2322 -0.0703 0.0222 + 235LEU O 7197 2.477 5.347 6.710 -0.1498 -0.4114 0.0265 + 236GLY N 7198 2.665 5.361 6.589 0.2792 -0.5121 0.0139 + 236GLY HN 7199 2.737 5.411 6.542 -0.6899 -1.6983 -2.9382 + 236GLY CA 7200 2.696 5.216 6.595 0.5382 -0.4506 -0.5753 + 236GLY HA1 7201 2.792 5.187 6.555 0.9005 0.0018 -0.0435 + 236GLY HA2 7202 2.617 5.169 6.538 1.1546 -2.0242 -0.1985 + 236GLY C 7203 2.695 5.149 6.727 -0.6148 -0.3154 -0.3406 + 236GLY O 7204 2.625 5.052 6.736 -0.2183 0.2927 0.3463 + 237PRO N 7205 2.774 5.196 6.826 -0.4843 0.5768 -0.4954 + 237PRO CD 7206 2.872 5.305 6.807 1.0778 0.1618 0.4686 + 237PRO HD1 7207 2.826 5.406 6.811 -3.3726 -1.6168 0.6399 + 237PRO HD2 7208 2.932 5.295 6.715 1.9466 0.4028 0.9982 + 237PRO CA 7209 2.768 5.164 6.965 0.0026 0.5009 -0.5278 + 237PRO HA 7210 2.800 5.062 6.976 0.9369 0.6972 -1.3360 + 237PRO CB 7211 2.856 5.263 7.041 -0.3200 -0.0621 0.4954 + 237PRO HB1 7212 2.905 5.218 7.129 -1.1381 -0.4446 0.7659 + 237PRO HB2 7213 2.804 5.353 7.080 -0.7303 -0.1452 0.1551 + 237PRO CG 7214 2.961 5.305 6.935 -0.7073 0.1626 0.8676 + 237PRO HG1 7215 3.011 5.401 6.958 0.6216 -0.3446 0.2376 + 237PRO HG2 7216 3.037 5.224 6.928 -0.4356 0.4307 0.6950 + 237PRO C 7217 2.631 5.162 7.033 0.1573 0.2879 -0.1236 + 237PRO O 7218 2.599 5.076 7.113 -0.4515 0.1200 -0.5040 + 238ALA N 7219 2.550 5.262 7.003 -0.3165 -0.7807 -0.0694 + 238ALA HN 7220 2.573 5.315 6.922 1.0633 -1.1345 0.0805 + 238ALA CA 7221 2.411 5.288 7.059 0.0542 -0.2440 -0.0101 + 238ALA HA 7222 2.407 5.294 7.167 -1.3219 0.8574 -0.0974 + 238ALA CB 7223 2.363 5.422 7.007 0.0414 0.4536 0.2944 + 238ALA HB1 7224 2.255 5.439 7.029 0.6355 1.6581 2.6170 + 238ALA HB2 7225 2.357 5.429 6.897 1.2044 0.1637 0.2062 + 238ALA HB3 7226 2.429 5.504 7.041 -2.0916 1.4627 2.2554 + 238ALA C 7227 2.313 5.182 7.019 0.6124 -0.2053 -0.1110 + 238ALA O 7228 2.227 5.141 7.094 -0.2504 0.2757 -0.3591 + 239ILE N 7229 2.316 5.145 6.892 -0.0471 -0.1295 0.5449 + 239ILE HN 7230 2.370 5.192 6.823 -1.9232 -0.3466 -1.1866 + 239ILE CA 7231 2.221 5.042 6.833 -0.0404 -0.1352 -0.4301 + 239ILE HA 7232 2.124 5.068 6.874 -0.0258 -0.0036 -0.4821 + 239ILE CB 7233 2.216 5.035 6.680 -0.2644 0.2342 -0.9354 + 239ILE HB 7234 2.323 5.031 6.649 -0.0439 0.0686 -0.1767 + 239ILE CG2 7235 2.143 4.912 6.613 -0.3647 -0.3041 0.3223 + 239ILE HG21 7236 2.146 4.935 6.504 -0.5546 -0.7433 0.2202 + 239ILE HG22 7237 2.036 4.917 6.641 0.0248 -0.5432 1.9846 + 239ILE HG23 7238 2.202 4.821 6.639 0.1507 -0.6804 -1.9473 + 239ILE CG1 7239 2.144 5.165 6.626 -0.0243 0.4232 -0.5344 + 239ILE HG11 7240 2.195 5.249 6.678 -0.8692 1.1399 -0.8456 + 239ILE HG12 7241 2.038 5.163 6.658 -1.1282 -1.7642 -3.8226 + 239ILE CD 7242 2.154 5.181 6.475 -0.3461 -0.0197 0.5861 + 239ILE HD1 7243 2.124 5.280 6.434 -0.6474 -0.4574 -0.2743 + 239ILE HD2 7244 2.100 5.106 6.413 -0.1919 1.1959 -1.0871 + 239ILE HD3 7245 2.261 5.168 6.449 -0.7284 -2.7464 0.1213 + 239ILE C 7246 2.240 4.907 6.903 0.4774 -0.1879 1.3756 + 239ILE O 7247 2.145 4.837 6.937 0.0315 -0.1632 0.6468 + 240VAL N 7248 2.363 4.860 6.916 -0.3048 0.1209 -0.0477 + 240VAL HN 7249 2.443 4.916 6.896 1.6734 -1.8713 1.7459 + 240VAL CA 7250 2.402 4.741 6.975 0.7820 -0.1941 0.3464 + 240VAL HA 7251 2.335 4.667 6.933 -0.6831 1.1531 0.2021 + 240VAL CB 7252 2.546 4.708 6.930 0.8884 -0.3280 0.6116 + 240VAL HB 7253 2.616 4.788 6.963 0.2158 1.4174 -1.9674 + 240VAL CG1 7254 2.603 4.576 6.986 0.0693 0.0952 -0.1565 + 240VAL HG11 7255 2.621 4.577 7.096 -0.2080 0.5694 -0.1161 + 240VAL HG12 7256 2.704 4.563 6.942 -0.2145 0.0572 -0.8093 + 240VAL HG13 7257 2.541 4.488 6.958 2.2711 -1.2770 -0.9233 + 240VAL CG2 7258 2.547 4.708 6.772 0.0786 0.6151 0.2104 + 240VAL HG21 7259 2.547 4.807 6.721 -0.1272 0.5890 0.1598 + 240VAL HG22 7260 2.461 4.655 6.726 2.5600 -2.0283 -1.7198 + 240VAL HG23 7261 2.636 4.656 6.731 0.1624 -0.3781 1.5672 + 240VAL C 7262 2.386 4.737 7.131 0.2505 -0.1427 0.6826 + 240VAL O 7263 2.349 4.640 7.191 0.4143 -0.4873 -0.0567 + 241ARG N 7264 2.408 4.853 7.193 -0.0478 -0.0399 0.5279 + 241ARG HN 7265 2.440 4.934 7.144 -0.4232 -0.7939 -1.0210 + 241ARG CA 7266 2.391 4.877 7.334 -0.2473 0.2494 0.5817 + 241ARG HA 7267 2.447 4.805 7.391 0.7658 -0.7061 -1.4953 + 241ARG CB 7268 2.432 5.020 7.376 -0.3842 -0.2810 0.0066 + 241ARG HB1 7269 2.380 5.096 7.315 -0.7761 0.9263 1.7797 + 241ARG HB2 7270 2.539 5.035 7.348 -1.3479 2.9984 -2.4249 + 241ARG CG 7271 2.410 5.079 7.515 0.2815 0.7382 0.2045 + 241ARG HG1 7272 2.300 5.087 7.528 0.2966 0.9277 0.2137 + 241ARG HG2 7273 2.445 5.184 7.520 -0.5234 1.0083 0.4295 + 241ARG CD 7274 2.471 5.000 7.630 0.1880 -0.9693 0.1506 + 241ARG HD1 7275 2.573 5.032 7.662 0.1296 0.4281 -0.9686 + 241ARG HD2 7276 2.470 4.891 7.609 0.8977 -0.9446 -0.0391 + 241ARG NE 7277 2.395 5.038 7.753 -0.6720 -0.0510 0.1009 + 241ARG HE 7278 2.313 5.096 7.750 -1.5829 -1.2525 0.6923 + 241ARG CZ 7279 2.405 4.979 7.865 -0.3550 -0.0305 0.1076 + 241ARG NH1 7280 2.322 5.009 7.960 -0.0193 -0.4110 0.6839 + 241ARG HH11 7281 2.243 5.063 7.930 -0.2218 -1.6940 -1.2746 + 241ARG HH12 7282 2.336 4.957 8.044 0.3490 -1.1585 0.1734 + 241ARG NH2 7283 2.498 4.891 7.892 -0.1331 0.1620 -0.1782 + 241ARG HH21 7284 2.560 4.856 7.822 0.9018 -0.7600 1.1709 + 241ARG HH22 7285 2.509 4.850 7.982 -1.3865 0.2985 0.0646 + 241ARG C 7286 2.250 4.867 7.379 0.3601 0.0751 0.9313 + 241ARG O 7287 2.217 4.786 7.467 0.2312 0.0068 0.9483 + 242GLY N 7288 2.156 4.934 7.318 0.4859 -0.0156 0.1168 + 242GLY HN 7289 2.179 4.997 7.243 1.5962 -1.8075 -1.1304 + 242GLY CA 7290 2.015 4.945 7.350 0.0278 0.9114 0.0083 + 242GLY HA1 7291 1.977 4.844 7.363 -1.1826 1.5667 2.1298 + 242GLY HA2 7292 1.972 4.997 7.266 -2.1871 0.8675 1.0355 + 242GLY C 7293 1.990 5.021 7.476 0.0902 0.2668 0.2734 + 242GLY O 7294 2.070 5.059 7.563 0.3137 0.0062 0.6358 + 243GLY N 7295 1.857 5.051 7.498 0.0524 -0.0743 0.6480 + 243GLY HN 7296 1.792 5.021 7.429 -1.3837 1.4460 1.2877 + 243GLY CA 7297 1.797 5.111 7.616 -0.0260 -0.3984 -0.5831 + 243GLY HA1 7298 1.875 5.098 7.690 0.5825 -1.0997 -1.3248 + 243GLY HA2 7299 1.709 5.058 7.651 0.4904 1.4810 4.3541 + 243GLY C 7300 1.754 5.249 7.588 0.3110 0.4848 -0.6360 + 243GLY O 7301 1.769 5.299 7.478 0.8139 0.2725 -0.1451 + 244HSD N 7302 1.701 5.318 7.695 -0.5145 0.2123 0.4194 + 244HSD HN 7303 1.679 5.272 7.780 1.0332 -2.7900 -0.6732 + 244HSD CA 7304 1.659 5.462 7.699 -0.1195 0.2559 -0.3811 + 244HSD HA 7305 1.601 5.468 7.608 0.7292 0.8463 -0.9029 + 244HSD CB 7306 1.569 5.500 7.823 0.3678 0.6004 0.1449 + 244HSD HB1 7307 1.469 5.453 7.827 0.4192 0.5588 1.2793 + 244HSD HB2 7308 1.535 5.606 7.826 -0.5574 0.3023 1.0274 + 244HSD ND1 7309 1.749 5.516 7.998 0.6822 -1.0115 -0.3971 + 244HSD HD1 7310 1.820 5.561 7.943 -0.3391 1.6343 0.3001 + 244HSD CG 7311 1.627 5.473 7.954 0.0863 0.2108 0.2992 + 244HSD CE1 7312 1.754 5.496 8.129 -0.2086 0.3221 0.3380 + 244HSD HE1 7313 1.847 5.521 8.182 -0.1704 -0.2734 0.5611 + 244HSD NE2 7314 1.651 5.434 8.174 -0.7240 0.4110 -0.3144 + 244HSD CD2 7315 1.567 5.418 8.066 0.2946 -0.0731 0.1406 + 244HSD HD2 7316 1.467 5.375 8.065 0.2635 -0.0143 0.5856 + 244HSD C 7317 1.768 5.568 7.685 0.0165 -0.3177 -0.4617 + 244HSD O 7318 1.775 5.658 7.761 0.0212 -0.3389 -0.3762 + 245LEU N 7319 1.845 5.554 7.578 -0.6759 0.1978 -0.1615 + 245LEU HN 7320 1.829 5.477 7.516 0.2809 1.6428 -2.3421 + 245LEU CA 7321 1.949 5.647 7.549 0.6722 -0.6442 0.5171 + 245LEU HA 7322 1.972 5.704 7.638 1.2163 0.1023 -0.0833 + 245LEU CB 7323 2.074 5.559 7.504 -0.5610 -0.3155 0.0566 + 245LEU HB1 7324 2.093 5.498 7.595 -1.7424 2.1885 2.1025 + 245LEU HB2 7325 2.163 5.624 7.488 1.7613 -2.8749 1.7608 + 245LEU CG 7326 2.060 5.467 7.382 -0.0184 0.5429 0.2415 + 245LEU HG 7327 1.956 5.431 7.374 -0.7412 2.3942 0.7223 + 245LEU CD1 7328 2.099 5.542 7.248 0.1963 -0.1617 0.2231 + 245LEU HD11 7329 2.054 5.491 7.159 -1.3855 -1.5062 1.7226 + 245LEU HD12 7330 2.207 5.531 7.223 0.0775 0.0446 -0.3995 + 245LEU HD13 7331 2.082 5.651 7.253 1.8440 0.1328 0.0048 + 245LEU CD2 7332 2.159 5.350 7.400 0.3647 -0.3150 0.0978 + 245LEU HD21 7333 2.266 5.379 7.408 0.9541 -2.4056 0.5361 + 245LEU HD22 7334 2.142 5.283 7.313 -3.3908 -0.1463 0.5521 + 245LEU HD23 7335 2.146 5.285 7.489 1.7148 0.7188 1.1010 + 245LEU C 7336 1.911 5.747 7.438 -0.4869 0.3880 -0.5201 + 245LEU O 7337 1.976 5.845 7.409 -0.5386 0.0689 -0.2898 + 246TRP N 7338 1.800 5.726 7.360 -0.6421 0.5958 0.2571 + 246TRP HN 7339 1.744 5.647 7.381 0.8557 0.0578 2.5864 + 246TRP CA 7340 1.766 5.788 7.232 0.0100 -0.3256 -0.4835 + 246TRP HA 7341 1.859 5.783 7.177 1.5693 -0.0621 1.9594 + 246TRP CB 7342 1.647 5.709 7.168 0.0435 -0.1109 0.1086 + 246TRP HB1 7343 1.611 5.751 7.071 2.1700 0.4368 -0.5062 + 246TRP HB2 7344 1.565 5.720 7.242 -1.1932 0.4226 -1.2915 + 246TRP CG 7345 1.673 5.567 7.154 -0.7116 0.1422 -0.4036 + 246TRP CD1 7346 1.650 5.460 7.236 0.1416 -0.1247 0.4536 + 246TRP HD1 7347 1.584 5.454 7.322 0.0244 -0.1361 0.3632 + 246TRP NE1 7348 1.715 5.349 7.185 -0.6783 0.1917 -0.3869 + 246TRP HE1 7349 1.728 5.268 7.238 0.9915 0.7490 0.1398 + 246TRP CE2 7350 1.788 5.386 7.077 0.1191 0.4554 -1.2251 + 246TRP CD2 7351 1.777 5.525 7.055 0.0194 0.4977 0.6656 + 246TRP CE3 7352 1.855 5.588 6.955 -0.2538 0.1338 0.3866 + 246TRP HE3 7353 1.850 5.694 6.938 -0.8162 0.2473 1.2160 + 246TRP CZ3 7354 1.954 5.520 6.893 -0.4562 0.3777 0.1358 + 246TRP HZ3 7355 2.021 5.570 6.824 -0.2584 -0.2799 -0.1558 + 246TRP CZ2 7356 1.886 5.314 7.003 0.1983 -0.3599 0.3256 + 246TRP HZ2 7357 1.899 5.208 7.017 -0.6824 -0.7004 -1.2094 + 246TRP CH2 7358 1.971 5.385 6.911 0.6518 -0.3902 -0.4694 + 246TRP HH2 7359 2.055 5.333 6.867 1.6210 0.0451 0.8102 + 246TRP C 7360 1.744 5.942 7.246 -0.1587 0.5137 0.0154 + 246TRP O 7361 1.788 6.013 7.158 -0.1894 -0.2948 -0.7378 + 247ASN N 7362 1.677 5.996 7.351 -0.0315 -0.3642 0.2163 + 247ASN HN 7363 1.654 5.928 7.419 0.4874 -1.6892 -0.8803 + 247ASN CA 7364 1.663 6.133 7.390 -0.5965 0.0876 0.6884 + 247ASN HA 7365 1.624 6.176 7.300 0.7452 -1.9597 -0.9670 + 247ASN CB 7366 1.574 6.143 7.518 0.0271 -0.7745 0.1409 + 247ASN HB1 7367 1.621 6.080 7.596 -0.3705 -0.4241 0.6698 + 247ASN HB2 7368 1.477 6.099 7.488 -1.0364 2.4295 -1.6293 + 247ASN CG 7369 1.550 6.276 7.590 0.3591 -0.6785 -0.0770 + 247ASN OD1 7370 1.610 6.380 7.583 -0.1730 0.3695 -0.1968 + 247ASN ND2 7371 1.445 6.266 7.674 0.0082 -0.1287 0.0597 + 247ASN HD21 7372 1.406 6.341 7.728 -0.2976 1.6408 -2.4363 + 247ASN HD22 7373 1.387 6.185 7.667 0.4540 -0.5392 0.9079 + 247ASN C 7374 1.803 6.203 7.413 -0.1050 0.0047 -0.1622 + 247ASN O 7375 1.827 6.311 7.361 0.3486 0.5601 0.3025 + 248GLY N 7376 1.892 6.143 7.498 0.2976 -0.3628 0.1415 + 248GLY HN 7377 1.860 6.067 7.554 -2.0833 -0.2604 -0.9132 + 248GLY CA 7378 2.034 6.188 7.515 -0.1411 0.7756 -0.1589 + 248GLY HA1 7379 2.079 6.115 7.581 1.4658 0.5585 -1.4341 + 248GLY HA2 7380 2.041 6.293 7.539 1.9270 0.2405 1.9944 + 248GLY C 7381 2.116 6.180 7.385 -0.0831 -0.2058 -0.3264 + 248GLY O 7382 2.192 6.270 7.349 0.3385 -0.2883 0.2889 + 249HSD N 7383 2.092 6.075 7.305 -0.9174 0.1022 -0.1590 + 249HSD HN 7384 2.036 6.008 7.354 0.6587 -0.0401 1.5779 + 249HSD CA 7385 2.147 6.064 7.171 -0.6979 0.7786 -0.1139 + 249HSD HA 7386 2.251 6.068 7.198 -0.5274 1.5055 -0.8533 + 249HSD CB 7387 2.135 5.924 7.109 0.0025 0.4038 -0.0575 + 249HSD HB1 7388 2.030 5.903 7.081 -0.2138 2.4288 -0.8973 + 249HSD HB2 7389 2.162 5.852 7.189 1.0337 1.9041 1.0187 + 249HSD ND1 7390 2.325 5.825 6.996 0.2321 -0.6872 0.5947 + 249HSD HD1 7391 2.383 5.802 7.075 0.6552 -0.0893 0.4637 + 249HSD CG 7392 2.210 5.895 6.984 0.3105 0.1630 -0.4230 + 249HSD CE1 7393 2.363 5.786 6.871 -0.1265 0.1005 0.3971 + 249HSD HE1 7394 2.465 5.763 6.837 -0.5086 0.2147 -0.8806 + 249HSD NE2 7395 2.271 5.815 6.782 0.4456 0.1246 0.5080 + 249HSD CD2 7396 2.173 5.875 6.856 0.2599 0.6185 0.7386 + 249HSD HD2 7397 2.093 5.913 6.792 -0.6206 -0.6388 1.0551 + 249HSD C 7398 2.125 6.168 7.065 0.1597 -1.1213 -0.2538 + 249HSD O 7399 2.212 6.197 6.987 0.1707 -0.0489 0.2570 + 250TRP N 7400 2.005 6.241 7.074 -0.5532 0.6684 -0.2329 + 250TRP HN 7401 1.946 6.223 7.152 -2.3998 0.7471 -1.5398 + 250TRP CA 7402 1.942 6.333 6.987 -0.1332 0.0543 0.0159 + 250TRP HA 7403 1.915 6.284 6.895 0.2074 1.2419 -0.7402 + 250TRP CB 7404 1.805 6.386 7.049 -0.0235 0.0007 -0.1398 + 250TRP HB1 7405 1.822 6.442 7.143 -0.5637 0.0290 -0.0584 + 250TRP HB2 7406 1.746 6.300 7.086 2.1287 -0.3923 2.7788 + 250TRP CG 7407 1.726 6.482 6.959 0.1244 -0.3131 -0.0969 + 250TRP CD1 7408 1.674 6.602 7.007 0.2825 -0.0681 0.6736 + 250TRP HD1 7409 1.692 6.638 7.107 -0.0860 -0.3082 0.8282 + 250TRP NE1 7410 1.595 6.656 6.911 0.2112 -0.0621 -0.3739 + 250TRP HE1 7411 1.539 6.736 6.925 0.7050 0.0722 0.9378 + 250TRP CE2 7412 1.586 6.572 6.805 -0.1189 0.5412 -0.2809 + 250TRP CD2 7413 1.669 6.459 6.830 0.9167 -0.2207 0.4727 + 250TRP CE3 7414 1.685 6.360 6.732 0.0137 -0.4476 0.5220 + 250TRP HE3 7415 1.762 6.285 6.743 0.3394 0.0375 1.8278 + 250TRP CZ3 7416 1.605 6.369 6.618 -0.1855 -0.0152 0.1832 + 250TRP HZ3 7417 1.620 6.298 6.538 0.5092 0.2504 0.0707 + 250TRP CZ2 7418 1.506 6.582 6.690 -0.6004 -0.0887 -0.0198 + 250TRP HZ2 7419 1.464 6.681 6.678 1.1093 0.9513 1.9507 + 250TRP CH2 7420 1.521 6.479 6.596 0.1644 0.6580 0.0228 + 250TRP HH2 7421 1.473 6.499 6.501 0.4095 0.3327 -0.1695 + 250TRP C 7422 2.026 6.455 6.949 -0.6099 0.6517 0.3219 + 250TRP O 7423 2.028 6.488 6.832 0.2698 -0.3436 0.5094 + 251VAL N 7424 2.103 6.518 7.038 -0.1848 -0.0138 0.2496 + 251VAL HN 7425 2.093 6.505 7.136 1.2930 2.2442 0.7832 + 251VAL CA 7426 2.201 6.626 7.009 0.0431 0.2135 0.0687 + 251VAL HA 7427 2.151 6.704 6.953 -1.8888 -1.5150 -0.7486 + 251VAL CB 7428 2.253 6.687 7.139 -0.8590 -0.4436 -0.2331 + 251VAL HB 7429 2.169 6.712 7.207 -1.3569 -0.1905 -0.9327 + 251VAL CG1 7430 2.352 6.598 7.216 0.4401 -0.7329 0.0178 + 251VAL HG11 7431 2.441 6.579 7.152 -0.1654 -0.5322 -0.9141 + 251VAL HG12 7432 2.319 6.494 7.236 -0.3954 -0.4602 0.0818 + 251VAL HG13 7433 2.372 6.645 7.314 0.8802 -0.1295 -0.3573 + 251VAL CG2 7434 2.309 6.832 7.111 0.2767 -0.4805 0.0367 + 251VAL HG21 7435 2.329 6.887 7.205 0.9885 -1.6887 0.6140 + 251VAL HG22 7436 2.225 6.884 7.060 0.2656 -1.0242 -0.5155 + 251VAL HG23 7437 2.400 6.818 7.049 -1.8173 -2.1053 -2.9735 + 251VAL C 7438 2.305 6.593 6.913 -0.1005 -0.0247 0.3060 + 251VAL O 7439 2.336 6.666 6.821 -0.0864 -0.0272 0.0085 + 252PHE N 7440 2.362 6.472 6.910 -0.4656 0.3198 -0.6938 + 252PHE HN 7441 2.322 6.397 6.962 -1.5392 0.6844 -0.9649 + 252PHE CA 7442 2.466 6.426 6.833 0.2771 -0.1981 0.1423 + 252PHE HA 7443 2.545 6.498 6.838 0.3083 -0.3090 1.7369 + 252PHE CB 7444 2.505 6.286 6.883 -0.5675 0.2670 -0.0683 + 252PHE HB1 7445 2.587 6.252 6.816 -1.4951 0.2742 -1.2470 + 252PHE HB2 7446 2.420 6.217 6.863 -0.0593 -0.1345 -0.8516 + 252PHE CG 7447 2.533 6.270 7.029 -0.0409 0.0497 -0.1648 + 252PHE CD1 7448 2.599 6.367 7.105 0.3564 -0.2304 0.4965 + 252PHE HD1 7449 2.636 6.457 7.058 0.7378 0.0118 1.2453 + 252PHE CE1 7450 2.605 6.347 7.245 0.0175 -0.9107 0.4072 + 252PHE HE1 7451 2.639 6.431 7.304 -2.1261 0.2108 0.1581 + 252PHE CZ 7452 2.554 6.236 7.310 -0.9203 -0.1608 -0.7090 + 252PHE HZ 7453 2.568 6.213 7.415 -0.7903 -0.5890 -0.8207 + 252PHE CD2 7454 2.485 6.154 7.099 -0.0069 0.5275 -0.0527 + 252PHE HD2 7455 2.430 6.077 7.045 -0.9564 -0.1716 1.8308 + 252PHE CE2 7456 2.497 6.139 7.234 -0.3435 0.3890 0.4683 + 252PHE HE2 7457 2.475 6.040 7.273 0.9434 0.6353 1.9257 + 252PHE C 7458 2.424 6.419 6.687 0.2960 -0.4815 0.7145 + 252PHE O 7459 2.501 6.428 6.595 0.1494 0.2902 -0.1134 + 253TRP N 7460 2.287 6.409 6.654 0.0643 -0.8332 -0.3249 + 253TRP HN 7461 2.219 6.371 6.717 -0.9619 -1.1154 -1.5624 + 253TRP CA 7462 2.233 6.435 6.519 -0.1670 -0.3929 0.1667 + 253TRP HA 7463 2.297 6.411 6.435 -0.5499 0.9154 -0.5190 + 253TRP CB 7464 2.106 6.360 6.498 0.2201 1.0378 -0.3689 + 253TRP HB1 7465 2.040 6.394 6.415 -1.1073 -1.4002 -0.4145 + 253TRP HB2 7466 2.041 6.365 6.588 -0.5254 -1.0060 -0.7401 + 253TRP CG 7467 2.139 6.215 6.484 0.4357 -1.4186 -0.3022 + 253TRP CD1 7468 2.119 6.113 6.572 0.0143 -0.4895 0.3972 + 253TRP HD1 7469 2.069 6.130 6.667 0.1521 0.5710 0.2945 + 253TRP NE1 7470 2.166 5.993 6.529 -0.4269 -0.2353 -0.3046 + 253TRP HE1 7471 2.172 5.910 6.581 0.0464 -0.3270 -0.4988 + 253TRP CE2 7472 2.206 6.010 6.403 -0.4845 0.9147 0.1571 + 253TRP CD2 7473 2.187 6.148 6.372 -0.6667 0.5852 0.4017 + 253TRP CE3 7474 2.233 6.195 6.244 0.0210 0.5138 0.0263 + 253TRP HE3 7475 2.222 6.300 6.224 -2.1410 0.1515 -1.0196 + 253TRP CZ3 7476 2.284 6.100 6.154 0.2349 -0.0004 -0.5972 + 253TRP HZ3 7477 2.312 6.129 6.054 0.2247 1.2835 -0.2467 + 253TRP CZ2 7478 2.253 5.919 6.310 0.2177 0.5086 0.2780 + 253TRP HZ2 7479 2.251 5.815 6.338 2.8057 0.4553 0.5019 + 253TRP CH2 7480 2.290 5.966 6.189 -0.3872 0.1766 -0.1738 + 253TRP HH2 7481 2.317 5.895 6.112 -0.2677 -0.3144 0.3134 + 253TRP C 7482 2.198 6.586 6.497 -0.2073 0.1735 0.2030 + 253TRP O 7483 2.253 6.641 6.402 -0.2169 -0.0885 0.5583 + 254VAL N 7484 2.115 6.647 6.581 0.1548 -0.2218 0.1674 + 254VAL HN 7485 2.076 6.596 6.658 0.2480 -2.2693 -1.0813 + 254VAL CA 7486 2.072 6.787 6.560 0.6516 -0.0057 -0.3089 + 254VAL HA 7487 2.032 6.786 6.460 -0.0361 1.2511 -0.0617 + 254VAL CB 7488 1.974 6.831 6.666 0.1622 -0.6621 0.0577 + 254VAL HB 7489 2.017 6.826 6.768 -0.2907 -0.0171 0.2920 + 254VAL CG1 7490 1.924 6.971 6.630 0.4197 -0.1369 -0.2872 + 254VAL HG11 7491 1.841 7.001 6.697 0.1167 -1.2356 -0.1655 + 254VAL HG12 7492 1.883 6.977 6.527 -1.8422 2.3252 0.6286 + 254VAL HG13 7493 2.002 7.050 6.641 0.9866 -0.7131 -0.0934 + 254VAL CG2 7494 1.849 6.744 6.657 0.0802 -0.0528 -0.1898 + 254VAL HG21 7495 1.774 6.792 6.724 -1.5329 -0.1896 -1.7953 + 254VAL HG22 7496 1.854 6.635 6.671 -0.0192 -0.2788 -1.6711 + 254VAL HG23 7497 1.800 6.754 6.557 -2.1624 0.0657 0.8633 + 254VAL C 7498 2.181 6.892 6.558 -0.8249 0.1779 -0.0446 + 254VAL O 7499 2.184 6.989 6.478 -0.6977 -0.0562 -0.1734 + 255GLY N 7500 2.281 6.877 6.650 -0.3732 0.1974 0.1358 + 255GLY HN 7501 2.288 6.788 6.693 1.4714 0.3344 0.1797 + 255GLY CA 7502 2.397 6.976 6.660 0.6173 -0.8716 -0.5541 + 255GLY HA1 7503 2.465 6.948 6.739 1.4525 -0.9251 -1.2828 + 255GLY HA2 7504 2.355 7.071 6.691 2.6125 -0.5559 1.4434 + 255GLY C 7505 2.476 7.001 6.538 -0.3921 0.3123 -0.7985 + 255GLY O 7506 2.494 7.116 6.494 -0.2659 -0.0311 -0.5164 + 256PRO N 7507 2.526 6.897 6.472 0.3044 0.3016 1.1540 + 256PRO CD 7508 2.551 6.768 6.536 -0.1525 0.3177 -0.0819 + 256PRO HD1 7509 2.453 6.730 6.573 -0.1531 0.0561 -0.3420 + 256PRO HD2 7510 2.627 6.762 6.617 0.6540 -1.5544 -0.8950 + 256PRO CA 7511 2.596 6.908 6.346 -0.4296 -0.0876 0.3773 + 256PRO HA 7512 2.663 6.992 6.358 -0.7906 -0.0162 2.1109 + 256PRO CB 7513 2.681 6.779 6.340 0.2552 -0.2612 -0.1218 + 256PRO HB1 7514 2.773 6.809 6.394 1.0970 -0.5484 -1.3580 + 256PRO HB2 7515 2.722 6.757 6.240 1.7361 2.9664 -0.3574 + 256PRO CG 7516 2.596 6.682 6.422 0.2005 -0.0197 0.0673 + 256PRO HG1 7517 2.513 6.654 6.354 -1.2180 -0.8664 2.0248 + 256PRO HG2 7518 2.651 6.589 6.451 -1.5978 -0.5435 2.0961 + 256PRO C 7519 2.503 6.932 6.225 -0.4249 0.3861 1.0241 + 256PRO O 7520 2.550 6.955 6.113 0.0700 0.2646 0.5141 + 257ALA N 7521 2.369 6.931 6.242 0.2568 0.2155 -0.2651 + 257ALA HN 7522 2.330 6.891 6.324 -1.5759 -1.1125 -1.6907 + 257ALA CA 7523 2.276 6.982 6.144 0.9543 -0.3504 0.7753 + 257ALA HA 7524 2.306 6.938 6.050 -2.6228 -0.3970 -0.4929 + 257ALA CB 7525 2.130 6.928 6.172 0.0106 -0.3013 0.3881 + 257ALA HB1 7526 2.078 6.928 6.075 1.3143 0.8340 -0.3468 + 257ALA HB2 7527 2.086 6.994 6.249 0.6569 -0.4959 0.9429 + 257ALA HB3 7528 2.137 6.823 6.210 0.9027 -0.9591 -1.4593 + 257ALA C 7529 2.279 7.135 6.138 0.2705 -0.1201 -0.0370 + 257ALA O 7530 2.255 7.190 6.032 -0.4615 0.3017 0.0339 + 258ILE N 7531 2.306 7.202 6.251 0.5690 -0.6167 0.3679 + 258ILE HN 7532 2.315 7.160 6.341 -2.6337 0.6053 1.3999 + 258ILE CA 7533 2.307 7.343 6.255 -0.4076 -0.5469 0.2602 + 258ILE HA 7534 2.230 7.388 6.194 0.1423 2.7638 1.7660 + 258ILE CB 7535 2.279 7.400 6.395 0.3420 -0.2395 -0.0535 + 258ILE HB 7536 2.364 7.370 6.461 0.1373 -0.8445 -0.0570 + 258ILE CG2 7537 2.277 7.553 6.382 0.3318 0.2792 0.0771 + 258ILE HG21 7538 2.215 7.585 6.296 -0.1594 -1.1408 -0.1243 + 258ILE HG22 7539 2.380 7.586 6.355 0.4359 -1.2041 -1.4653 + 258ILE HG23 7540 2.252 7.600 6.480 -2.0247 1.3307 -0.9383 + 258ILE CG1 7541 2.151 7.341 6.461 0.3509 0.0941 -0.9572 + 258ILE HG11 7542 2.160 7.354 6.571 0.1184 -0.7644 -0.8296 + 258ILE HG12 7543 2.145 7.231 6.450 -0.3162 0.1220 -0.8940 + 258ILE CD 7544 2.022 7.407 6.411 -0.2507 -0.6937 -0.1388 + 258ILE HD1 7545 1.931 7.367 6.461 -0.6471 -1.0565 -1.1283 + 258ILE HD2 7546 2.019 7.395 6.301 1.6007 -1.2739 -0.1490 + 258ILE HD3 7547 2.019 7.518 6.426 -0.2649 -0.7210 0.0663 + 258ILE C 7548 2.442 7.389 6.196 -1.0100 -0.2980 -0.0057 + 258ILE O 7549 2.457 7.490 6.128 -0.3118 0.2227 -0.1218 + 259ALA N 7550 2.557 7.316 6.215 -0.3836 -0.0899 0.1656 + 259ALA HN 7551 2.558 7.257 6.295 -0.1277 0.6813 0.7432 + 259ALA CA 7552 2.682 7.320 6.135 0.1736 -0.3098 -0.5693 + 259ALA HA 7553 2.723 7.419 6.146 0.0270 -0.2989 -0.0923 + 259ALA CB 7554 2.785 7.217 6.191 0.7500 0.1025 0.7352 + 259ALA HB1 7555 2.887 7.243 6.156 0.7926 -0.2937 0.5555 + 259ALA HB2 7556 2.752 7.115 6.160 -0.8616 0.2952 1.6795 + 259ALA HB3 7557 2.773 7.220 6.302 3.3675 -1.2976 1.1494 + 259ALA C 7558 2.657 7.308 5.982 0.7398 -0.0824 0.3800 + 259ALA O 7559 2.717 7.376 5.898 -0.4335 -0.0438 -0.4781 + 260CYS N 7560 2.572 7.219 5.940 -0.0420 0.3657 -0.4084 + 260CYS HN 7561 2.538 7.153 6.006 1.6026 -1.5854 -1.4258 + 260CYS CA 7562 2.544 7.205 5.796 -0.8134 0.2487 1.0300 + 260CYS HA 7563 2.638 7.202 5.744 -1.1842 -0.1972 0.3761 + 260CYS CB 7564 2.487 7.063 5.767 -0.0864 0.0491 -0.1440 + 260CYS HB1 7565 2.452 7.056 5.661 3.2951 0.9120 -1.4647 + 260CYS HB2 7566 2.390 7.055 5.821 -0.9049 1.3069 -1.3482 + 260CYS SG 7567 2.594 6.919 5.797 -0.5809 0.3664 0.1881 + 260CYS HG1 7568 2.631 6.953 5.919 1.5902 0.0309 -0.3343 + 260CYS C 7569 2.450 7.305 5.738 0.6401 -0.6928 -0.2352 + 260CYS O 7570 2.445 7.322 5.616 -0.4867 -0.4476 0.1374 + 261VAL N 7571 2.382 7.382 5.822 -0.1280 -0.6289 -0.0997 + 261VAL HN 7572 2.363 7.364 5.918 0.4142 0.1067 0.1549 + 261VAL CA 7573 2.323 7.516 5.781 -0.1965 0.4562 -0.3403 + 261VAL HA 7574 2.257 7.492 5.699 0.2865 -2.7864 0.0742 + 261VAL CB 7575 2.236 7.576 5.889 -0.1888 0.1924 0.5590 + 261VAL HB 7576 2.290 7.568 5.986 -1.5572 0.8219 1.3932 + 261VAL CG1 7577 2.192 7.718 5.856 -0.1856 0.5198 -0.1029 + 261VAL HG11 7578 2.268 7.797 5.874 -0.7327 0.8183 1.0213 + 261VAL HG12 7579 2.106 7.751 5.920 -0.1805 -1.0351 0.7492 + 261VAL HG13 7580 2.151 7.722 5.753 0.0657 0.8513 -0.1913 + 261VAL CG2 7581 2.110 7.481 5.906 -0.1560 -0.6533 -0.4136 + 261VAL HG21 7582 2.038 7.524 5.978 0.0859 2.0591 -1.6726 + 261VAL HG22 7583 2.140 7.381 5.945 -0.8264 -1.0146 -0.8200 + 261VAL HG23 7584 2.060 7.472 5.808 1.9170 -1.7810 -1.4271 + 261VAL C 7585 2.426 7.610 5.733 0.3897 -0.2543 -0.5529 + 261VAL O 7586 2.409 7.676 5.627 -0.3855 -0.2176 -0.3389 + 262ALA N 7587 2.530 7.632 5.813 -0.8523 -0.5267 -0.1452 + 262ALA HN 7588 2.551 7.569 5.887 2.3096 -0.0569 -0.4911 + 262ALA CA 7589 2.633 7.732 5.781 0.1110 -0.3515 -0.1657 + 262ALA HA 7590 2.584 7.824 5.754 -0.0500 -1.0710 -2.6857 + 262ALA CB 7591 2.724 7.748 5.901 0.0456 0.0665 0.4770 + 262ALA HB1 7592 2.664 7.796 5.981 -2.4963 -0.9133 -0.7416 + 262ALA HB2 7593 2.802 7.823 5.873 0.7847 -1.1569 -0.8930 + 262ALA HB3 7594 2.762 7.653 5.943 0.1797 0.1884 0.6350 + 262ALA C 7595 2.711 7.691 5.649 1.1502 0.2286 0.3441 + 262ALA O 7596 2.733 7.773 5.562 -0.1190 0.5686 -0.3297 + 263PHE N 7597 2.739 7.554 5.638 -0.5043 -0.3446 -0.3492 + 263PHE HN 7598 2.715 7.495 5.714 -0.1194 -2.1606 -1.5811 + 263PHE CA 7599 2.811 7.506 5.522 0.6665 0.2031 -0.1888 + 263PHE HA 7600 2.906 7.558 5.517 0.8497 -0.1191 -0.0986 + 263PHE CB 7601 2.853 7.361 5.546 -0.7489 -0.4987 0.8460 + 263PHE HB1 7602 2.755 7.308 5.538 -0.7975 -0.2111 -0.8896 + 263PHE HB2 7603 2.894 7.336 5.646 2.3712 -3.2172 -0.8932 + 263PHE CG 7604 2.942 7.301 5.430 0.7892 -0.6970 0.3892 + 263PHE CD1 7605 3.083 7.306 5.442 -0.5769 0.6506 0.0228 + 263PHE HD1 7606 3.126 7.359 5.525 -3.1442 -1.1248 2.6977 + 263PHE CE1 7607 3.164 7.246 5.347 1.1511 0.1773 0.1124 + 263PHE HE1 7608 3.271 7.245 5.362 1.1867 1.0999 0.0257 + 263PHE CZ 7609 3.103 7.191 5.230 -0.5031 0.6625 0.1676 + 263PHE HZ 7610 3.166 7.133 5.164 1.2150 2.3604 0.2438 + 263PHE CD2 7611 2.883 7.242 5.313 0.0689 -0.0254 -0.2548 + 263PHE HD2 7612 2.775 7.243 5.303 0.0164 2.4202 0.0113 + 263PHE CE2 7613 2.965 7.184 5.216 0.0465 -0.3326 -0.3647 + 263PHE HE2 7614 2.924 7.145 5.123 1.5196 -0.7444 -0.8735 + 263PHE C 7615 2.733 7.532 5.394 0.6222 0.4932 -0.0819 + 263PHE O 7616 2.787 7.568 5.289 1.0141 -0.0188 -0.1537 + 264ALA N 7617 2.602 7.501 5.407 0.0594 -0.0759 0.1488 + 264ALA HN 7618 2.554 7.461 5.485 -0.9482 1.1669 0.2096 + 264ALA CA 7619 2.503 7.524 5.300 -0.1239 0.2285 0.2130 + 264ALA HA 7620 2.531 7.466 5.213 3.4567 0.2854 1.1686 + 264ALA CB 7621 2.368 7.462 5.350 0.8925 -0.0900 0.1494 + 264ALA HB1 7622 2.294 7.492 5.272 1.5923 1.5674 0.0683 + 264ALA HB2 7623 2.326 7.507 5.442 -2.1869 0.9229 -1.5678 + 264ALA HB3 7624 2.380 7.355 5.376 0.1616 -0.3279 -0.4412 + 264ALA C 7625 2.486 7.669 5.257 -0.3043 -0.4536 0.5167 + 264ALA O 7626 2.499 7.705 5.141 -0.9981 0.4883 -0.3370 + 265VAL N 7627 2.462 7.768 5.347 0.0957 0.1583 -0.4938 + 265VAL HN 7628 2.449 7.752 5.444 0.6205 2.7737 0.0912 + 265VAL CA 7629 2.459 7.912 5.311 0.8704 0.2838 -0.1705 + 265VAL HA 7630 2.401 7.920 5.220 2.3479 3.3713 -0.9756 + 265VAL CB 7631 2.394 7.997 5.422 -0.1639 0.5775 0.1465 + 265VAL HB 7632 2.458 7.986 5.512 -0.7964 2.1461 0.8234 + 265VAL CG1 7633 2.384 8.149 5.389 0.0330 0.0475 0.0112 + 265VAL HG11 7634 2.328 8.202 5.468 -2.5913 -1.6200 -0.6057 + 265VAL HG12 7635 2.320 8.167 5.300 0.2056 0.5878 -0.0081 + 265VAL HG13 7636 2.485 8.193 5.371 0.3195 -1.5063 -2.9013 + 265VAL CG2 7637 2.254 7.939 5.457 0.3081 -0.1364 0.4595 + 265VAL HG21 7638 2.261 7.849 5.523 -1.6760 0.3716 1.4452 + 265VAL HG22 7639 2.188 7.912 5.372 1.0947 -1.2000 0.1589 + 265VAL HG23 7640 2.210 8.015 5.525 1.2819 -0.5958 1.6504 + 265VAL C 7641 2.593 7.957 5.261 0.6907 -0.1970 -0.1452 + 265VAL O 7642 2.598 8.037 5.165 0.0408 -0.3996 0.4079 + 266TYR N 7643 2.710 7.918 5.323 0.4113 0.0224 -0.1591 + 266TYR HN 7644 2.703 7.879 5.414 1.5263 0.8048 0.2912 + 266TYR CA 7645 2.840 7.930 5.262 -0.1207 0.4002 -0.6211 + 266TYR HA 7646 2.836 8.038 5.251 -1.5918 0.2644 -1.8899 + 266TYR CB 7647 2.967 7.893 5.357 0.1849 0.2892 0.7102 + 266TYR HB1 7648 2.955 7.794 5.406 -1.1684 0.8105 1.4862 + 266TYR HB2 7649 2.975 7.964 5.443 -0.6283 0.4325 0.6806 + 266TYR CG 7650 3.097 7.899 5.279 0.0151 0.6778 -0.9284 + 266TYR CD1 7651 3.152 8.026 5.252 -0.6570 0.1602 0.2280 + 266TYR HD1 7652 3.105 8.116 5.290 0.9225 1.2108 -0.1917 + 266TYR CE1 7653 3.273 8.038 5.182 0.4417 -0.0642 -0.1435 + 266TYR HE1 7654 3.323 8.134 5.183 1.5729 -0.6408 0.8282 + 266TYR CZ 7655 3.342 7.923 5.139 -0.0650 -0.6253 0.9504 + 266TYR OH 7656 3.456 7.943 5.061 0.3914 -0.1340 -0.4190 + 266TYR HH 7657 3.496 7.858 5.042 3.1898 1.4805 -2.6423 + 266TYR CD2 7658 3.171 7.782 5.241 0.0551 0.4852 -0.7798 + 266TYR HD2 7659 3.146 7.681 5.271 -0.1793 1.0692 1.1367 + 266TYR CE2 7660 3.288 7.799 5.172 -0.8519 -0.5571 0.4459 + 266TYR HE2 7661 3.343 7.713 5.137 -1.3861 0.1758 -2.4188 + 266TYR C 7662 2.851 7.885 5.118 0.0842 0.2088 -0.4741 + 266TYR O 7663 2.868 7.972 5.024 0.9141 0.5166 -0.7663 + 267THR N 7664 2.843 7.756 5.094 0.6035 -0.0471 -0.7056 + 267THR HN 7665 2.819 7.692 5.166 0.1844 0.2610 -0.5651 + 267THR CA 7666 2.878 7.699 4.971 -0.1448 0.0596 0.6975 + 267THR HA 7667 2.973 7.737 4.937 -0.3994 0.3084 0.2630 + 267THR CB 7668 2.887 7.549 4.967 -0.0976 -0.2991 0.0737 + 267THR HB 7669 2.903 7.516 4.862 0.8544 -0.5370 0.2804 + 267THR OG1 7670 2.768 7.487 5.022 -0.5234 0.1635 0.3704 + 267THR HG1 7671 2.760 7.512 5.115 -0.9327 1.4736 0.0050 + 267THR CG2 7672 3.007 7.504 5.050 0.2254 -0.0537 0.7636 + 267THR HG21 7673 2.987 7.502 5.159 -1.3202 2.0385 0.5665 + 267THR HG22 7674 3.090 7.577 5.040 -0.4990 0.6694 -0.2077 + 267THR HG23 7675 3.035 7.404 5.009 -0.5482 0.5781 -1.4813 + 267THR C 7676 2.785 7.743 4.852 0.1976 0.2861 0.4626 + 267THR O 7677 2.836 7.755 4.743 0.3782 0.1940 0.4624 + 268LYS N 7678 2.656 7.761 4.872 0.4808 0.2546 -0.0821 + 268LYS HN 7679 2.613 7.736 4.958 -0.1276 -0.9077 -0.6955 + 268LYS CA 7680 2.563 7.798 4.767 -0.0485 -0.2265 -0.4921 + 268LYS HA 7681 2.584 7.732 4.684 0.7398 -0.9768 0.2808 + 268LYS CB 7682 2.417 7.776 4.812 -0.1357 -0.3143 0.1347 + 268LYS HB1 7683 2.354 7.810 4.726 3.6046 2.2811 -1.8365 + 268LYS HB2 7684 2.400 7.846 4.896 2.5713 -0.2697 0.7085 + 268LYS CG 7685 2.382 7.626 4.838 0.4067 0.2413 0.3347 + 268LYS HG1 7686 2.274 7.617 4.864 0.4021 1.3142 0.7405 + 268LYS HG2 7687 2.426 7.584 4.931 0.3514 -0.6859 -0.0382 + 268LYS CD 7688 2.418 7.535 4.718 1.1265 0.5655 -0.1198 + 268LYS HD1 7689 2.525 7.536 4.689 1.2583 -1.1583 0.2244 + 268LYS HD2 7690 2.353 7.583 4.641 0.2626 0.7375 0.6957 + 268LYS CE 7691 2.374 7.387 4.731 0.2517 0.4322 0.7937 + 268LYS HE1 7692 2.269 7.365 4.756 0.4797 -1.1656 0.4834 + 268LYS HE2 7693 2.426 7.337 4.816 0.4315 -1.9043 -0.5956 + 268LYS NZ 7694 2.405 7.312 4.606 0.2185 1.0628 -0.4615 + 268LYS HZ1 7695 2.500 7.335 4.570 0.2547 3.3273 0.8731 + 268LYS HZ2 7696 2.337 7.331 4.530 0.3524 -2.4785 -1.6366 + 268LYS HZ3 7697 2.397 7.210 4.621 -3.9876 1.0032 -1.7359 + 268LYS C 7698 2.588 7.933 4.704 -0.1551 0.1793 -0.3348 + 268LYS O 7699 2.571 7.952 4.583 -0.0175 0.0240 -0.3065 + 269ILE N 7700 2.624 8.026 4.791 0.5144 -0.1887 0.1659 + 269ILE HN 7701 2.628 8.000 4.888 0.3419 -1.3639 -0.1235 + 269ILE CA 7702 2.628 8.168 4.766 -0.2736 0.1701 0.5337 + 269ILE HA 7703 2.569 8.198 4.680 0.8169 2.1392 0.4237 + 269ILE CB 7704 2.551 8.241 4.879 -0.2180 0.1704 0.2399 + 269ILE HB 7705 2.609 8.234 4.974 0.6869 2.5535 -0.0726 + 269ILE CG2 7706 2.552 8.392 4.853 -0.5107 0.4449 0.5782 + 269ILE HG21 7707 2.527 8.417 4.748 1.2656 2.8653 0.6466 + 269ILE HG22 7708 2.652 8.438 4.872 0.4359 -1.6542 0.9307 + 269ILE HG23 7709 2.480 8.439 4.923 -0.4235 0.3520 0.7305 + 269ILE CG1 7710 2.417 8.171 4.911 -0.6199 -0.2721 0.2797 + 269ILE HG11 7711 2.441 8.075 4.961 0.9548 0.5170 1.1185 + 269ILE HG12 7712 2.365 8.152 4.815 -1.8732 -1.9568 1.2441 + 269ILE CD 7713 2.329 8.254 5.016 0.7080 -0.3738 -0.0593 + 269ILE HD1 7714 2.276 8.327 4.951 1.5614 2.1405 1.9438 + 269ILE HD2 7715 2.390 8.295 5.098 0.4432 -2.4868 1.2799 + 269ILE HD3 7716 2.246 8.196 5.062 -0.8327 0.8001 -1.2555 + 269ILE C 7717 2.773 8.226 4.751 -0.3991 0.0766 -0.2383 + 269ILE O 7718 2.802 8.307 4.665 0.1281 -0.3063 0.4365 + 270ILE N 7719 2.872 8.184 4.833 0.3795 -0.0705 0.6902 + 270ILE HN 7720 2.856 8.119 4.907 -0.0952 -0.3445 0.3573 + 270ILE CA 7721 3.008 8.239 4.829 0.3039 0.6469 -0.8433 + 270ILE HA 7722 2.993 8.342 4.802 2.7663 1.3472 0.2175 + 270ILE CB 7723 3.078 8.260 4.969 0.4976 -0.5918 -0.7586 + 270ILE HB 7724 3.080 8.163 5.023 0.3562 0.5944 1.5016 + 270ILE CG2 7725 3.225 8.299 4.953 0.7324 0.1398 0.4382 + 270ILE HG21 7726 3.280 8.214 4.906 -2.1886 -1.5926 -0.1041 + 270ILE HG22 7727 3.276 8.323 5.048 1.8643 -0.1899 -0.0722 + 270ILE HG23 7728 3.233 8.388 4.887 -2.5413 -0.5411 -1.0779 + 270ILE CG1 7729 3.005 8.374 5.052 0.4860 0.1015 -0.2197 + 270ILE HG11 7730 2.898 8.346 5.060 0.4914 -0.0818 -0.7729 + 270ILE HG12 7731 3.012 8.464 4.988 0.6779 -0.9954 -1.7802 + 270ILE CD 7732 3.057 8.399 5.195 0.4734 -0.3207 1.0638 + 270ILE HD1 7733 3.158 8.446 5.196 -0.1769 1.1445 2.0529 + 270ILE HD2 7734 3.071 8.300 5.244 -0.7394 -0.5085 1.0455 + 270ILE HD3 7735 2.986 8.458 5.258 0.0331 -0.7256 0.9485 + 270ILE C 7736 3.094 8.182 4.717 -0.3822 0.1672 -0.1469 + 270ILE O 7737 3.118 8.257 4.618 0.2378 -0.0588 -0.4278 + 271PRO N 7738 3.149 8.063 4.716 0.0925 -0.2792 0.0108 + 271PRO CD 7739 3.129 7.954 4.812 -0.1576 -0.5384 -0.1118 + 271PRO HD1 7740 3.028 7.911 4.796 -0.8355 1.3068 -1.0053 + 271PRO HD2 7741 3.133 7.991 4.916 -0.0878 0.3221 -0.4165 + 271PRO CA 7742 3.260 8.037 4.617 -0.3012 0.8696 -0.1635 + 271PRO HA 7743 3.322 8.115 4.576 0.1134 -0.2417 -1.7139 + 271PRO CB 7744 3.346 7.946 4.707 -1.1078 -0.3693 -0.6186 + 271PRO HB1 7745 3.386 8.004 4.794 -2.0129 -1.4148 0.5330 + 271PRO HB2 7746 3.430 7.894 4.657 0.6743 -0.1915 1.9636 + 271PRO CG 7747 3.242 7.851 4.779 -0.4191 -0.0755 0.7541 + 271PRO HG1 7748 3.202 7.778 4.705 -0.5341 0.7344 -0.0048 + 271PRO HG2 7749 3.302 7.803 4.860 -0.1591 -1.6971 -0.3607 + 271PRO C 7750 3.206 7.967 4.495 -0.0678 0.1871 0.0970 + 271PRO O 7751 3.274 7.884 4.434 -0.7360 -0.6341 0.7565 + 272ARG N 7752 3.075 7.992 4.462 0.2745 -0.4915 -0.0372 + 272ARG HN 7753 3.012 8.060 4.498 -0.9039 -0.4094 -2.1350 + 272ARG CA 7754 3.009 7.945 4.341 0.6022 0.6464 0.5036 + 272ARG HA 7755 3.041 7.842 4.332 0.6304 0.6860 0.1297 + 272ARG CB 7756 2.859 7.971 4.354 0.0071 -0.1880 -0.4979 + 272ARG HB1 7757 2.818 7.912 4.439 3.1353 -0.7604 0.7598 + 272ARG HB2 7758 2.821 7.940 4.254 0.6640 -0.7121 -0.6012 + 272ARG CG 7759 2.821 8.110 4.402 0.1684 -0.0470 -0.2038 + 272ARG HG1 7760 2.882 8.180 4.341 -2.5413 1.8980 -0.8515 + 272ARG HG2 7761 2.844 8.122 4.510 0.5188 -0.3598 -0.2395 + 272ARG CD 7762 2.685 8.158 4.361 -0.2706 0.3177 0.4131 + 272ARG HD1 7763 2.604 8.091 4.397 -0.8959 1.5921 1.4286 + 272ARG HD2 7764 2.681 8.156 4.250 -2.7001 -0.5643 0.4454 + 272ARG NE 7765 2.675 8.300 4.414 0.1186 0.1395 0.2834 + 272ARG HE 7766 2.746 8.323 4.481 0.3210 -0.0141 0.1233 + 272ARG CZ 7767 2.567 8.368 4.421 0.4340 -0.6542 0.2688 + 272ARG NH1 7768 2.447 8.324 4.389 -1.0085 0.0997 -0.3742 + 272ARG HH11 7769 2.444 8.231 4.353 2.2345 0.1846 -1.1993 + 272ARG HH12 7770 2.374 8.385 4.358 -0.5141 0.2310 -1.3241 + 272ARG NH2 7771 2.569 8.486 4.477 -0.1178 -0.1669 0.2281 + 272ARG HH21 7772 2.659 8.531 4.479 -1.1842 2.4387 -2.3302 + 272ARG HH22 7773 2.486 8.540 4.465 0.1123 -0.3542 -3.3170 + 272ARG C 7774 3.065 8.020 4.222 0.2098 0.2683 0.4403 + 272ARG O 7775 3.101 8.138 4.226 0.4389 0.5153 0.0368 + 273GLN N 7776 3.064 7.945 4.106 -0.0871 0.4582 -0.4581 + 273GLN HN 7777 3.092 8.001 4.029 0.3031 -0.7566 -1.2188 + 273GLN CA 7778 3.046 7.804 4.085 -0.4253 0.7689 0.4202 + 273GLN HA 7779 2.954 7.768 4.130 -0.7511 -0.8836 -1.3968 + 273GLN CB 7780 3.047 7.773 3.932 0.0354 -0.9806 -0.3502 + 273GLN HB1 7781 3.048 7.665 3.905 -0.3196 -1.2496 0.6871 + 273GLN HB2 7782 3.144 7.818 3.904 -0.5248 2.7087 2.7906 + 273GLN CG 7783 2.920 7.838 3.853 -0.9243 0.1807 0.9361 + 273GLN HG1 7784 2.921 7.787 3.754 0.6965 0.4125 0.8157 + 273GLN HG2 7785 2.929 7.946 3.832 2.4192 -0.1646 0.0478 + 273GLN CD 7786 2.788 7.808 3.919 0.1492 0.3276 0.7782 + 273GLN OE1 7787 2.747 7.695 3.931 0.9013 -0.1326 0.4311 + 273GLN NE2 7788 2.718 7.911 3.967 -0.7044 0.0659 -0.2055 + 273GLN HE21 7789 2.763 8.000 3.959 -1.8927 0.8427 1.3587 + 273GLN HE22 7790 2.623 7.897 3.996 -0.4386 1.1942 1.2823 + 273GLN C 7791 3.147 7.707 4.142 0.7428 0.0071 -0.2511 + 273GLN O 7792 3.260 7.740 4.170 -0.2538 0.1683 0.4036 + 274LEU N 7793 3.099 7.585 4.174 -0.1597 0.3774 0.4149 + 274LEU HN 7794 3.017 7.537 4.141 1.1057 -1.6371 0.0178 + 274LEU CA 7795 3.189 7.492 4.241 0.4353 -0.0707 0.6749 + 274LEU HA 7796 3.277 7.541 4.280 0.2248 1.2501 -0.4362 + 274LEU CB 7797 3.115 7.434 4.358 -0.0339 -0.0335 -0.5077 + 274LEU HB1 7798 3.176 7.359 4.413 -2.6942 -1.7811 0.2468 + 274LEU HB2 7799 3.026 7.379 4.321 -2.1036 1.3978 1.9484 + 274LEU CG 7800 3.059 7.537 4.464 0.1093 0.3515 -0.1520 + 274LEU HG 7801 3.119 7.628 4.442 0.3156 0.8311 2.1906 + 274LEU CD1 7802 2.910 7.573 4.446 -0.2984 0.2128 0.2118 + 274LEU HD11 7803 2.848 7.496 4.498 0.2817 -0.3122 0.1398 + 274LEU HD12 7804 2.892 7.572 4.336 1.0180 -1.0126 -0.0157 + 274LEU HD13 7805 2.884 7.673 4.487 -0.6029 1.0924 -2.0035 + 274LEU CD2 7806 3.078 7.512 4.612 0.0170 0.2415 0.3768 + 274LEU HD21 7807 3.000 7.436 4.635 0.2192 -1.2253 -3.1303 + 274LEU HD22 7808 3.059 7.604 4.671 -1.1141 -0.0272 0.4544 + 274LEU HD23 7809 3.183 7.491 4.642 0.8404 0.8894 -1.8434 + 274LEU C 7810 3.246 7.389 4.139 0.1457 0.6407 -0.0854 + 274LEU OT1 7811 3.227 7.401 4.017 0.1236 0.3786 0.3231 + 274LEU OT2 7812 3.311 7.289 4.192 0.0701 -0.6463 -0.5394 + 21LEU N 7813 7.574 3.220 2.420 -0.4885 -0.3012 0.0293 + 21LEU HT1 7814 7.647 3.294 2.414 -0.7784 -0.0338 -0.1881 + 21LEU HT2 7815 7.588 3.168 2.331 0.6258 0.6755 -0.3912 + 21LEU HT3 7816 7.600 3.160 2.501 1.6433 -1.0927 -1.1531 + 21LEU CA 7817 7.429 3.259 2.450 -0.5101 -0.1873 0.2174 + 21LEU HA 7818 7.406 3.304 2.355 2.7034 2.8330 0.6885 + 21LEU CB 7819 7.350 3.132 2.490 0.6124 0.6378 -0.5719 + 21LEU HB1 7820 7.248 3.158 2.523 1.0679 0.9337 0.6589 + 21LEU HB2 7821 7.391 3.074 2.575 0.2406 -0.6919 -1.2623 + 21LEU CG 7822 7.334 3.034 2.378 0.6082 0.2603 0.1912 + 21LEU HG 7823 7.420 2.975 2.341 0.5701 0.0350 0.4573 + 21LEU CD1 7824 7.223 2.932 2.418 -0.0229 0.6603 -0.0723 + 21LEU HD11 7825 7.248 2.868 2.505 1.5627 0.9081 -0.3136 + 21LEU HD12 7826 7.211 2.864 2.330 -0.7669 2.0068 -1.0652 + 21LEU HD13 7827 7.130 2.990 2.438 -0.7143 -0.7549 0.9919 + 21LEU CD2 7828 7.286 3.109 2.251 0.2246 0.5990 -0.0672 + 21LEU HD21 7829 7.203 3.181 2.267 -1.5575 -1.7190 2.2013 + 21LEU HD22 7830 7.237 3.032 2.187 0.2697 2.0544 -1.9350 + 21LEU HD23 7831 7.363 3.155 2.186 1.0580 0.0754 0.5238 + 21LEU C 7832 7.425 3.369 2.547 1.3352 0.5084 0.5623 + 21LEU O 7833 7.521 3.447 2.549 -0.1295 0.3880 -0.2228 + 22GLY N 7834 7.318 3.394 2.629 0.4069 0.1681 -0.4979 + 22GLY HN 7835 7.234 3.341 2.619 -0.0713 0.7962 0.1016 + 22GLY CA 7836 7.331 3.479 2.748 0.9280 -0.2813 -0.2250 + 22GLY HA1 7837 7.231 3.487 2.787 1.3982 3.0143 0.6805 + 22GLY HA2 7838 7.376 3.573 2.718 1.8733 -1.0456 -1.3049 + 22GLY C 7839 7.413 3.419 2.861 -0.4810 -0.2585 0.1792 + 22GLY O 7840 7.493 3.324 2.849 -0.2347 -0.0449 0.6049 + 23LEU N 7841 7.390 3.475 2.985 0.2050 0.3914 -0.4541 + 23LEU HN 7842 7.331 3.554 2.999 -0.3512 -0.2907 1.4356 + 23LEU CA 7843 7.433 3.418 3.113 0.4002 0.1600 0.2722 + 23LEU HA 7844 7.541 3.421 3.103 0.5247 -0.5675 1.3233 + 23LEU CB 7845 7.369 3.505 3.232 -0.6625 -0.7657 0.3676 + 23LEU HB1 7846 7.371 3.449 3.327 -0.6124 -2.6535 -0.7069 + 23LEU HB2 7847 7.265 3.526 3.197 -1.1178 -1.4139 1.3124 + 23LEU CG 7848 7.435 3.650 3.254 -0.4095 -0.0586 0.2063 + 23LEU HG 7849 7.476 3.674 3.153 -0.2961 0.3290 0.3431 + 23LEU CD1 7850 7.341 3.762 3.297 -0.9583 0.7829 -0.1158 + 23LEU HD11 7851 7.295 3.740 3.395 -0.7141 0.2664 -0.1139 + 23LEU HD12 7852 7.252 3.776 3.231 0.3240 -0.0762 -2.1126 + 23LEU HD13 7853 7.388 3.862 3.307 -0.9390 0.7506 0.1165 + 23LEU CD2 7854 7.556 3.626 3.353 0.4043 0.8141 -0.1059 + 23LEU HD21 7855 7.518 3.606 3.455 -0.9137 -3.1431 -1.1870 + 23LEU HD22 7856 7.624 3.714 3.357 1.6105 -0.1553 2.1023 + 23LEU HD23 7857 7.615 3.537 3.322 -2.2475 -1.6370 1.3772 + 23LEU C 7858 7.397 3.277 3.152 0.2628 0.6239 0.0251 + 23LEU O 7859 7.281 3.223 3.126 0.0173 -0.0049 0.2533 + 24GLU N 7860 7.499 3.213 3.215 -0.3073 -0.0417 -0.7064 + 24GLU HN 7861 7.587 3.258 3.227 -0.7282 0.6143 0.0443 + 24GLU CA 7862 7.480 3.087 3.286 1.0341 -0.3256 -0.0409 + 24GLU HA 7863 7.419 3.031 3.217 0.2315 -1.7724 1.7540 + 24GLU CB 7864 7.603 2.998 3.301 0.1337 0.0965 -0.3741 + 24GLU HB1 7865 7.688 3.064 3.328 -0.7258 -0.2485 3.6763 + 24GLU HB2 7866 7.631 2.955 3.202 3.1106 0.4076 0.2462 + 24GLU CG 7867 7.589 2.878 3.398 -0.3944 0.3987 0.0795 + 24GLU HG1 7868 7.489 2.831 3.386 0.0052 -0.5604 0.4957 + 24GLU HG2 7869 7.586 2.923 3.499 2.6557 1.3325 -0.1600 + 24GLU CD 7870 7.678 2.762 3.377 0.2260 0.9866 -0.0282 + 24GLU OE1 7871 7.653 2.650 3.434 0.2456 0.0746 0.5715 + 24GLU OE2 7872 7.783 2.769 3.309 -0.0648 -0.0942 -0.3022 + 24GLU C 7873 7.402 3.083 3.422 0.6884 0.1468 0.0916 + 24GLU O 7874 7.423 3.162 3.510 -0.0588 -0.0826 0.1031 + 25ASP N 7875 7.294 2.997 3.442 0.4263 0.1077 0.6965 + 25ASP HN 7876 7.275 2.935 3.366 1.3134 -0.3267 0.8114 + 25ASP CA 7877 7.204 2.985 3.554 -1.2140 -0.0647 0.3051 + 25ASP HA 7878 7.115 2.938 3.516 0.7843 -4.2607 0.1801 + 25ASP CB 7879 7.259 2.879 3.656 0.3978 -0.4655 0.8156 + 25ASP HB1 7880 7.180 2.873 3.734 -0.8597 2.7540 -0.0267 + 25ASP HB2 7881 7.357 2.907 3.700 0.9290 -0.2899 -0.4437 + 25ASP CG 7882 7.281 2.745 3.595 0.3670 0.8627 0.2453 + 25ASP OD1 7883 7.245 2.716 3.480 -0.0628 -0.8355 -0.1645 + 25ASP OD2 7884 7.312 2.656 3.684 0.3529 -0.3578 0.4699 + 25ASP C 7885 7.157 3.111 3.622 -0.1015 -0.5265 -0.0876 + 25ASP O 7886 7.164 3.139 3.741 0.4518 -1.2739 0.5196 + 26LEU N 7887 7.095 3.197 3.541 0.2560 0.7958 0.1832 + 26LEU HN 7888 7.080 3.175 3.445 -0.8999 -0.3087 0.5922 + 26LEU CA 7889 7.034 3.327 3.593 0.0405 0.3616 0.9546 + 26LEU HA 7890 7.115 3.390 3.627 -0.9325 0.9781 2.2194 + 26LEU CB 7891 6.971 3.405 3.479 -0.4899 -0.5300 -0.3668 + 26LEU HB1 7892 6.885 3.356 3.428 -0.2377 1.7927 -3.3036 + 26LEU HB2 7893 7.045 3.406 3.396 -0.1470 1.3160 -0.0882 + 26LEU CG 7894 6.934 3.550 3.512 -0.0120 -0.7328 0.1682 + 26LEU HG 7895 6.853 3.556 3.588 -0.1620 -1.6573 0.0943 + 26LEU CD1 7896 7.056 3.631 3.567 0.0561 -0.0367 -0.9195 + 26LEU HD11 7897 7.081 3.595 3.669 -2.2256 2.8442 0.8357 + 26LEU HD12 7898 7.021 3.736 3.570 -0.7493 -0.3154 -0.2444 + 26LEU HD13 7899 7.138 3.634 3.492 0.9478 2.2715 0.0570 + 26LEU CD2 7900 6.869 3.613 3.389 -0.5415 -0.2167 0.3569 + 26LEU HD21 7901 6.779 3.550 3.370 0.4872 -1.3162 -1.0194 + 26LEU HD22 7902 6.927 3.601 3.295 -0.0524 0.1236 0.6155 + 26LEU HD23 7903 6.843 3.719 3.407 -0.7434 0.1438 -1.8249 + 26LEU C 7904 6.925 3.315 3.689 0.5739 -0.2110 -0.8592 + 26LEU O 7905 6.918 3.390 3.785 0.4706 0.0467 0.1209 + 27LEU N 7906 6.822 3.228 3.672 0.4085 -0.4859 -0.3264 + 27LEU HN 7907 6.818 3.158 3.601 -0.0278 0.7582 -1.5752 + 27LEU CA 7908 6.716 3.214 3.768 0.5422 -0.2991 0.2869 + 27LEU HA 7909 6.680 3.314 3.787 0.0135 -0.5244 0.4947 + 27LEU CB 7910 6.598 3.144 3.690 0.6956 -0.1526 -0.0427 + 27LEU HB1 7911 6.635 3.044 3.662 0.0974 -0.1117 -1.0089 + 27LEU HB2 7912 6.581 3.204 3.598 -1.4074 0.7772 0.8828 + 27LEU CG 7913 6.462 3.122 3.761 0.2528 0.3275 0.0095 + 27LEU HG 7914 6.482 3.049 3.843 0.9740 1.6037 1.0051 + 27LEU CD1 7915 6.416 3.253 3.818 -0.0879 -0.1077 -0.4376 + 27LEU HD11 7916 6.470 3.294 3.906 -0.7801 3.2831 -1.4461 + 27LEU HD12 7917 6.309 3.243 3.847 -0.2843 1.6022 -0.4789 + 27LEU HD13 7918 6.411 3.338 3.747 -1.1339 0.6858 0.5326 + 27LEU CD2 7919 6.350 3.056 3.669 -0.7737 -0.0860 -0.7484 + 27LEU HD21 7920 6.339 3.133 3.590 1.2481 2.5350 1.3029 + 27LEU HD22 7921 6.253 3.038 3.720 -0.8578 1.0956 -0.4611 + 27LEU HD23 7922 6.378 2.960 3.620 -1.2909 -0.7647 0.2516 + 27LEU C 7923 6.752 3.153 3.896 -0.3405 0.1955 0.4423 + 27LEU O 7924 6.709 3.195 4.000 -0.0722 -0.3146 -0.0789 + 28SER N 7925 6.844 3.053 3.891 0.0278 0.2447 0.0322 + 28SER HN 7926 6.874 3.019 3.803 1.9749 1.0831 0.3104 + 28SER CA 7927 6.910 2.995 4.011 -0.4302 -0.0366 -0.5264 + 28SER HA 7928 6.835 2.950 4.075 -1.6941 1.1748 -1.0904 + 28SER CB 7929 7.017 2.892 3.991 0.5065 -0.1135 0.0545 + 28SER HB1 7930 7.051 2.858 4.091 -0.6966 2.0156 1.2720 + 28SER HB2 7931 7.108 2.927 3.938 -1.0290 0.6609 -2.2291 + 28SER OG 7932 6.972 2.787 3.909 -0.3097 0.2870 -0.0084 + 28SER HG1 7933 6.914 2.732 3.961 -1.3045 1.1149 -0.2080 + 28SER C 7934 6.983 3.109 4.083 0.1768 -0.3665 -0.5553 + 28SER O 7935 6.990 3.114 4.206 0.0319 -0.3162 0.3814 + 29LEU N 7936 7.053 3.201 4.009 -0.3884 0.1606 -0.1887 + 29LEU HN 7937 7.061 3.198 3.909 -2.3709 -1.4731 -0.3610 + 29LEU CA 7938 7.112 3.321 4.074 -0.7389 0.1212 0.1828 + 29LEU HA 7939 7.182 3.287 4.149 1.6225 -0.7573 -2.2630 + 29LEU CB 7940 7.197 3.391 3.963 0.1455 -0.3858 -0.0516 + 29LEU HB1 7941 7.138 3.407 3.871 2.4783 1.3742 -1.3573 + 29LEU HB2 7942 7.273 3.325 3.916 -0.7395 -0.1137 -1.9381 + 29LEU CG 7943 7.288 3.511 3.995 -0.1026 -0.5865 -0.3332 + 29LEU HG 7944 7.341 3.490 4.090 0.2111 -2.2042 -0.8353 + 29LEU CD1 7945 7.397 3.535 3.885 -0.2911 -0.0993 0.2443 + 29LEU HD11 7946 7.347 3.514 3.788 0.3424 -0.0973 -0.0885 + 29LEU HD12 7947 7.483 3.465 3.890 -1.0451 -1.0768 -0.0469 + 29LEU HD13 7948 7.441 3.635 3.869 0.2654 -0.7667 -3.4459 + 29LEU CD2 7949 7.210 3.640 4.002 0.5657 0.3514 -0.9822 + 29LEU HD21 7950 7.277 3.721 4.041 -2.3620 2.4271 0.1016 + 29LEU HD22 7951 7.134 3.642 4.083 3.2586 0.3840 1.7477 + 29LEU HD23 7952 7.167 3.672 3.905 2.2514 -0.3940 -2.0130 + 29LEU C 7953 7.016 3.411 4.139 -0.4505 0.0782 -0.5235 + 29LEU O 7954 7.035 3.448 4.253 -0.4540 -0.6165 0.2054 + 30THR N 7955 6.906 3.438 4.062 -0.5384 0.5114 -0.6361 + 30THR HN 7956 6.903 3.373 3.987 -0.2016 0.4769 -0.6227 + 30THR CA 7957 6.797 3.526 4.102 -0.2483 0.5838 -0.4180 + 30THR HA 7958 6.844 3.619 4.132 -0.3926 0.8103 -0.8853 + 30THR CB 7959 6.692 3.547 3.997 -0.1143 -0.6621 -0.0359 + 30THR HB 7960 6.649 3.449 3.970 -0.1916 -0.4769 -0.5920 + 30THR OG1 7961 6.754 3.618 3.889 0.1672 0.0853 -0.0091 + 30THR HG1 7962 6.816 3.561 3.844 1.0012 2.3401 -1.9092 + 30THR CG2 7963 6.578 3.640 4.037 -0.0723 1.1753 -0.1998 + 30THR HG21 7964 6.492 3.643 3.966 -0.7786 0.2100 0.5869 + 30THR HG22 7965 6.618 3.742 4.053 2.7760 -0.1942 2.4622 + 30THR HG23 7966 6.536 3.603 4.133 0.5365 0.8544 -0.0588 + 30THR C 7967 6.734 3.472 4.232 -0.0477 1.0636 -0.3933 + 30THR O 7968 6.728 3.545 4.327 0.0123 0.3282 -0.1344 + 31VAL N 7969 6.685 3.346 4.241 0.1474 -0.2813 0.0861 + 31VAL HN 7970 6.686 3.281 4.166 -0.6752 -0.5639 0.3078 + 31VAL CA 7971 6.622 3.294 4.363 0.1697 0.1949 0.3491 + 31VAL HA 7972 6.557 3.378 4.383 1.1762 1.1189 -0.0786 + 31VAL CB 7973 6.554 3.164 4.346 0.0505 -0.4069 -0.0072 + 31VAL HB 7974 6.496 3.135 4.436 0.6254 -2.1042 -0.1517 + 31VAL CG1 7975 6.436 3.178 4.249 0.5682 0.7084 0.7411 + 31VAL HG11 7976 6.379 3.270 4.273 -0.7325 0.3521 -0.8139 + 31VAL HG12 7977 6.361 3.097 4.237 0.7783 0.8594 -2.3959 + 31VAL HG13 7978 6.473 3.202 4.147 1.9365 1.5370 1.4073 + 31VAL CG2 7979 6.652 3.045 4.298 1.0109 -0.7064 0.1473 + 31VAL HG21 7980 6.584 2.962 4.268 -1.2348 0.6144 1.3181 + 31VAL HG22 7981 6.716 3.011 4.382 -0.5248 -0.1395 1.6116 + 31VAL HG23 7982 6.710 3.068 4.206 0.2446 0.7034 -0.0134 + 31VAL C 7983 6.711 3.282 4.484 0.3091 -0.0584 0.0390 + 31VAL O 7984 6.675 3.319 4.598 -0.2157 -0.2872 0.0101 + 32TRP N 7985 6.841 3.240 4.470 0.4776 -0.0331 -0.3036 + 32TRP HN 7986 6.875 3.209 4.382 0.9482 1.5157 -0.7012 + 32TRP CA 7987 6.934 3.239 4.578 0.4662 0.2063 0.4372 + 32TRP HA 7988 6.881 3.204 4.665 -1.6450 0.0912 -0.8103 + 32TRP CB 7989 7.057 3.160 4.548 0.1739 0.6445 -0.4043 + 32TRP HB1 7990 7.133 3.166 4.628 -0.5601 -2.1418 0.6012 + 32TRP HB2 7991 7.119 3.203 4.466 1.9548 0.0086 0.5641 + 32TRP CG 7992 7.036 3.016 4.519 0.1642 0.4904 -0.0538 + 32TRP CD1 7993 7.094 2.943 4.414 -0.5116 0.1457 -1.1646 + 32TRP HD1 7994 7.181 2.972 4.356 -0.5681 -1.0594 -1.8830 + 32TRP NE1 7995 7.036 2.822 4.401 -0.3936 0.6842 -0.5207 + 32TRP HE1 7996 7.071 2.746 4.350 -0.2873 1.1765 -1.1981 + 32TRP CE2 7997 6.942 2.806 4.497 -0.8766 -0.0728 -0.1301 + 32TRP CD2 7998 6.936 2.925 4.575 -0.1554 -0.8265 -0.1053 + 32TRP CE3 7999 6.844 2.936 4.678 0.1647 0.3839 -0.0217 + 32TRP HE3 8000 6.838 3.032 4.728 0.3707 1.1489 -1.4191 + 32TRP CZ3 8001 6.775 2.822 4.719 0.6429 -0.5232 -0.4394 + 32TRP HZ3 8002 6.711 2.827 4.806 0.1328 0.3100 -0.8528 + 32TRP CZ2 8003 6.864 2.695 4.536 -0.5089 0.2580 -0.0888 + 32TRP HZ2 8004 6.876 2.602 4.482 2.8295 0.8897 -0.6334 + 32TRP CH2 8005 6.780 2.706 4.652 0.0867 0.4225 -0.6208 + 32TRP HH2 8006 6.717 2.624 4.684 -0.7198 1.6626 1.1642 + 32TRP C 8007 6.979 3.381 4.621 0.1763 0.3716 -0.8294 + 32TRP O 8008 6.976 3.399 4.744 0.0748 -0.1710 0.1764 + 33ARG N 8009 6.997 3.477 4.527 0.2825 -0.5603 0.1528 + 33ARG HN 8010 6.998 3.462 4.428 0.5803 -0.9280 0.2101 + 33ARG CA 8011 7.012 3.616 4.566 -0.2284 0.4542 0.0851 + 33ARG HA 8012 7.085 3.613 4.646 2.3338 0.6013 -2.1107 + 33ARG CB 8013 7.071 3.711 4.458 0.1535 1.2061 -0.8541 + 33ARG HB1 8014 7.045 3.815 4.487 -1.4648 0.5004 0.4007 + 33ARG HB2 8015 7.019 3.694 4.361 0.4330 -0.8193 -0.6797 + 33ARG CG 8016 7.224 3.713 4.445 -0.2931 -0.8778 0.4473 + 33ARG HG1 8017 7.258 3.761 4.540 1.0052 1.5705 -1.1574 + 33ARG HG2 8018 7.245 3.787 4.365 -2.3023 -1.9606 -1.1909 + 33ARG CD 8019 7.289 3.577 4.436 0.5691 -0.0723 0.4651 + 33ARG HD1 8020 7.271 3.525 4.340 1.3078 -0.4914 0.5425 + 33ARG HD2 8021 7.262 3.510 4.521 0.0584 -1.0651 -0.4627 + 33ARG NE 8022 7.433 3.603 4.436 -0.5336 -0.5643 0.1720 + 33ARG HE 8023 7.456 3.699 4.454 -0.3221 -0.4672 -0.5823 + 33ARG CZ 8024 7.530 3.517 4.462 -0.1640 -0.1469 -0.5524 + 33ARG NH1 8025 7.653 3.560 4.464 0.3773 0.0575 -0.7591 + 33ARG HH11 8026 7.679 3.650 4.430 -1.7650 1.0659 0.0699 + 33ARG HH12 8027 7.718 3.484 4.462 -2.3807 -2.5677 1.0512 + 33ARG NH2 8028 7.509 3.393 4.491 -0.5109 0.0229 -0.3008 + 33ARG HH21 8029 7.438 3.387 4.561 -0.1326 0.7564 0.1537 + 33ARG HH22 8030 7.593 3.346 4.517 0.1855 0.5401 -1.5203 + 33ARG C 8031 6.901 3.682 4.642 0.2054 -0.0868 -0.3051 + 33ARG O 8032 6.921 3.742 4.748 -0.5669 -0.0279 0.0704 + 34ALA N 8033 6.773 3.661 4.599 -0.9466 -0.3941 -0.1161 + 34ALA HN 8034 6.761 3.625 4.507 2.2575 2.1055 -1.7144 + 34ALA CA 8035 6.650 3.697 4.680 -0.2492 -0.3269 -0.3414 + 34ALA HA 8036 6.658 3.804 4.685 1.2010 -0.4487 0.4693 + 34ALA CB 8037 6.529 3.645 4.612 0.4058 -0.1233 0.5398 + 34ALA HB1 8038 6.509 3.536 4.617 -0.6205 -0.0132 -0.5561 + 34ALA HB2 8039 6.549 3.673 4.506 0.9053 1.2999 0.9814 + 34ALA HB3 8040 6.439 3.705 4.639 0.0844 0.5281 -1.7031 + 34ALA C 8041 6.649 3.629 4.823 0.0694 -0.0225 0.1225 + 34ALA O 8042 6.636 3.692 4.927 -0.0325 -0.1222 0.0049 + 35SER N 8043 6.681 3.495 4.827 -0.0095 0.4989 0.2069 + 35SER HN 8044 6.705 3.439 4.748 1.5547 1.3519 0.0431 + 35SER CA 8045 6.692 3.425 4.952 -0.6757 -0.3299 0.1853 + 35SER HA 8046 6.593 3.439 4.993 -0.9077 -1.4330 0.0599 + 35SER CB 8047 6.717 3.278 4.932 -0.3433 0.0297 -0.9197 + 35SER HB1 8048 6.738 3.233 5.032 0.4139 2.3019 0.0071 + 35SER HB2 8049 6.803 3.260 4.864 -0.1379 3.4086 -1.7359 + 35SER OG 8050 6.601 3.209 4.885 -0.0194 0.2277 -0.4617 + 35SER HG1 8051 6.593 3.219 4.790 -2.5764 -1.5297 -0.5112 + 35SER C 8052 6.787 3.481 5.051 0.5437 0.3402 0.6927 + 35SER O 8053 6.751 3.511 5.167 -0.4061 0.3650 -0.2779 + 36VAL N 8054 6.913 3.512 5.006 0.1748 1.2470 -0.5404 + 36VAL HN 8055 6.942 3.487 4.915 -0.7751 -1.4049 -0.2183 + 36VAL CA 8056 7.008 3.575 5.099 0.2421 -1.0409 0.4399 + 36VAL HA 8057 7.018 3.510 5.185 0.7221 -2.0935 -0.4010 + 36VAL CB 8058 7.145 3.576 5.032 0.4568 -0.8529 -0.1747 + 36VAL HB 8059 7.149 3.619 4.930 0.9005 1.5677 0.7943 + 36VAL CG1 8060 7.244 3.678 5.096 -0.1084 0.7924 0.1042 + 36VAL HG11 8061 7.263 3.654 5.202 1.3383 -0.2602 -0.3657 + 36VAL HG12 8062 7.226 3.786 5.079 1.0012 1.0637 0.5737 + 36VAL HG13 8063 7.340 3.651 5.046 0.6790 -1.2392 2.4931 + 36VAL CG2 8064 7.190 3.432 5.046 -0.3128 -0.3906 -0.0208 + 36VAL HG21 8065 7.192 3.410 5.155 -1.1644 0.8292 0.2669 + 36VAL HG22 8066 7.286 3.410 4.994 0.2981 -0.2825 1.0318 + 36VAL HG23 8067 7.118 3.357 5.005 -3.9995 2.6621 0.2871 + 36VAL C 8068 6.969 3.706 5.146 0.4251 0.8449 -0.0668 + 36VAL O 8069 6.986 3.740 5.263 -0.1150 -0.1725 0.3155 + 37ALA N 8070 6.907 3.791 5.059 -1.4003 0.2816 0.1254 + 37ALA HN 8071 6.901 3.754 4.966 2.0503 -0.6876 0.1438 + 37ALA CA 8072 6.849 3.910 5.094 0.2160 -0.5599 -0.0780 + 37ALA HA 8073 6.924 3.974 5.139 -0.0653 -0.9122 0.9150 + 37ALA CB 8074 6.789 3.967 4.961 -0.2946 -0.1793 -0.2562 + 37ALA HB1 8075 6.701 3.913 4.919 0.3812 0.8962 -3.3133 + 37ALA HB2 8076 6.877 3.956 4.894 0.7614 1.1812 0.8600 + 37ALA HB3 8077 6.763 4.073 4.979 0.2067 0.0429 -0.8184 + 37ALA C 8078 6.736 3.904 5.200 -0.1890 0.2024 0.1218 + 37ALA O 8079 6.730 3.973 5.302 -0.2093 -0.5414 0.6024 + 38GLU N 8080 6.639 3.810 5.188 -0.7306 -0.3981 -0.3351 + 38GLU HN 8081 6.636 3.747 5.111 0.0865 -0.7135 -0.1143 + 38GLU CA 8082 6.551 3.772 5.295 -0.1798 0.7823 0.1359 + 38GLU HA 8083 6.492 3.858 5.318 0.0451 0.8015 0.6486 + 38GLU CB 8084 6.455 3.665 5.244 0.8012 0.5617 0.3954 + 38GLU HB1 8085 6.393 3.629 5.328 1.1204 -0.5855 0.1507 + 38GLU HB2 8086 6.504 3.578 5.196 -1.5051 -0.2233 -0.7343 + 38GLU CG 8087 6.364 3.713 5.118 0.7575 -0.4471 -0.0370 + 38GLU HG1 8088 6.289 3.637 5.085 -0.4483 0.5353 0.3501 + 38GLU HG2 8089 6.430 3.746 5.035 -0.1938 0.9484 -0.2692 + 38GLU CD 8090 6.266 3.830 5.142 -0.3490 0.0163 -0.4698 + 38GLU OE1 8091 6.214 3.870 5.036 -1.0001 0.3400 0.1885 + 38GLU OE2 8092 6.248 3.874 5.257 0.2129 0.0649 0.1044 + 38GLU C 8093 6.622 3.721 5.427 -0.6915 0.0524 -0.8230 + 38GLU O 8094 6.577 3.751 5.532 1.0912 -0.5166 0.0714 + 39LEU N 8095 6.725 3.634 5.415 0.4608 0.2709 -0.1082 + 39LEU HN 8096 6.745 3.600 5.323 1.1531 -0.6404 0.3655 + 39LEU CA 8097 6.804 3.586 5.520 -0.2636 -0.5492 -1.1278 + 39LEU HA 8098 6.748 3.513 5.577 -0.0935 -0.6429 -1.0797 + 39LEU CB 8099 6.919 3.499 5.455 -0.6487 0.3997 -0.7472 + 39LEU HB1 8100 6.995 3.565 5.409 1.1454 -0.2548 1.1220 + 39LEU HB2 8101 6.868 3.439 5.377 -2.2942 1.4423 -0.5232 + 39LEU CG 8102 7.005 3.410 5.557 -0.1377 0.5265 0.5009 + 39LEU HG 8103 7.051 3.478 5.632 -1.8558 2.1817 0.1306 + 39LEU CD1 8104 6.922 3.291 5.619 -0.1665 -0.3657 -0.1389 + 39LEU HD11 8105 6.864 3.239 5.540 -0.6579 -0.0815 0.0296 + 39LEU HD12 8106 6.844 3.322 5.693 0.0562 -0.6134 0.2044 + 39LEU HD13 8107 6.988 3.219 5.672 -0.4546 -0.3193 0.2923 + 39LEU CD2 8108 7.124 3.344 5.473 -0.5742 0.0307 0.5857 + 39LEU HD21 8109 7.200 3.415 5.434 0.7068 -1.3226 0.4949 + 39LEU HD22 8110 7.095 3.264 5.402 0.3079 -1.2155 1.5737 + 39LEU HD23 8111 7.190 3.285 5.542 0.8967 1.7072 0.6866 + 39LEU C 8112 6.857 3.696 5.612 0.7135 -0.2976 -0.6710 + 39LEU O 8113 6.820 3.711 5.727 -0.0860 0.3964 -0.6270 + 40LEU N 8114 6.935 3.788 5.558 -0.1568 -0.1438 -0.1995 + 40LEU HN 8115 6.948 3.783 5.459 -0.0659 0.9262 -0.2482 + 40LEU CA 8116 6.999 3.894 5.632 -0.5050 0.4669 0.1584 + 40LEU HA 8117 7.036 3.862 5.728 -2.8522 -2.4732 0.2188 + 40LEU CB 8118 7.123 3.946 5.548 -0.3108 -0.0839 0.3669 + 40LEU HB1 8119 7.171 4.032 5.599 -0.9590 0.6283 -0.1978 + 40LEU HB2 8120 7.075 3.971 5.451 0.1423 -1.7299 -0.3215 + 40LEU CG 8121 7.235 3.837 5.517 -0.0822 0.0900 0.8689 + 40LEU HG 8122 7.186 3.761 5.452 -0.8299 0.5663 0.8571 + 40LEU CD1 8123 7.353 3.894 5.444 0.4468 0.1097 0.0621 + 40LEU HD11 8124 7.376 3.992 5.492 -0.1176 0.1749 0.2037 + 40LEU HD12 8125 7.334 3.907 5.335 -0.2947 0.1776 0.1967 + 40LEU HD13 8126 7.440 3.826 5.451 0.9562 0.7754 0.2675 + 40LEU CD2 8127 7.275 3.766 5.652 -0.3703 0.2080 0.0686 + 40LEU HD21 8128 7.196 3.693 5.680 -1.2899 1.2503 0.2925 + 40LEU HD22 8129 7.277 3.841 5.734 1.2788 -0.8433 1.0399 + 40LEU HD23 8130 7.374 3.717 5.640 -1.0355 -0.9920 -0.6781 + 40LEU C 8131 6.915 4.014 5.663 0.6555 0.7737 0.3852 + 40LEU O 8132 6.942 4.089 5.755 -0.2964 -0.3173 0.5945 + 41GLY N 8133 6.802 4.027 5.588 -0.3401 -0.9987 -0.1318 + 41GLY HN 8134 6.798 3.977 5.502 3.2830 0.7506 -1.5230 + 41GLY CA 8135 6.694 4.120 5.630 0.7848 -0.1355 -0.3512 + 41GLY HA1 8136 6.634 4.122 5.540 -1.1423 2.2077 0.8430 + 41GLY HA2 8137 6.730 4.218 5.659 -0.0066 -0.2176 0.9974 + 41GLY C 8138 6.619 4.086 5.751 0.5263 -0.0083 0.2137 + 41GLY O 8139 6.598 4.172 5.835 -0.4601 0.0220 -0.0402 + 42THR N 8140 6.580 3.954 5.762 -0.3485 0.0546 -0.4614 + 42THR HN 8141 6.612 3.887 5.695 1.2611 -0.6900 0.9731 + 42THR CA 8142 6.526 3.898 5.882 0.8498 -0.4268 0.5421 + 42THR HA 8143 6.438 3.952 5.914 -0.6173 -3.2853 1.6508 + 42THR CB 8144 6.455 3.756 5.866 -0.3229 -0.1895 -0.9584 + 42THR HB 8145 6.540 3.688 5.843 0.5052 0.4662 0.0055 + 42THR OG1 8146 6.360 3.761 5.763 -0.1764 0.0035 -0.5084 + 42THR HG1 8147 6.405 3.798 5.687 1.3899 -1.4303 -0.3435 + 42THR CG2 8148 6.380 3.719 5.993 -0.1552 0.4551 -0.2250 + 42THR HG21 8149 6.326 3.802 6.043 2.8424 2.1760 0.4542 + 42THR HG22 8150 6.451 3.679 6.069 -0.9134 -0.4082 0.0471 + 42THR HG23 8151 6.314 3.636 5.960 -1.2531 2.0362 -2.2400 + 42THR C 8152 6.623 3.899 5.998 -0.7489 0.7683 -0.1964 + 42THR O 8153 6.588 3.923 6.110 0.5698 -0.2747 0.1708 + 43ALA N 8154 6.749 3.864 5.972 -0.5511 0.1690 0.7356 + 43ALA HN 8155 6.777 3.843 5.879 2.0279 4.0479 0.4094 + 43ALA CA 8156 6.837 3.849 6.081 -0.4658 0.8799 -0.1391 + 43ALA HA 8157 6.799 3.775 6.149 -0.1362 -0.6770 -1.5808 + 43ALA CB 8158 6.974 3.807 6.024 0.4444 -0.5623 -0.2116 + 43ALA HB1 8159 7.060 3.802 6.093 0.5706 -0.5427 -0.3666 + 43ALA HB2 8160 7.003 3.880 5.945 2.5340 -2.9466 -1.7931 + 43ALA HB3 8161 6.951 3.707 5.982 -1.2249 0.1210 -1.0272 + 43ALA C 8162 6.869 3.970 6.165 0.0155 0.3856 0.1707 + 43ALA O 8163 6.856 3.969 6.287 -0.2336 0.1971 -0.7243 + 44VAL N 8164 6.907 4.080 6.096 0.1202 0.0878 0.3428 + 44VAL HN 8165 6.916 4.074 5.997 -3.2226 -1.0499 -0.0134 + 44VAL CA 8166 6.922 4.216 6.146 -0.2732 -0.3734 0.4916 + 44VAL HA 8167 7.001 4.228 6.219 0.1608 0.5159 -0.1057 + 44VAL CB 8168 6.977 4.316 6.046 0.3131 -0.0153 0.4257 + 44VAL HB 8169 6.899 4.330 5.968 -1.1508 -2.2689 1.3862 + 44VAL CG1 8170 6.999 4.455 6.111 -0.4514 -0.3368 -0.3441 + 44VAL HG11 8171 7.059 4.444 6.204 -0.5907 1.5500 0.0180 + 44VAL HG12 8172 6.902 4.508 6.128 1.3980 3.2904 -0.1029 + 44VAL HG13 8173 7.045 4.523 6.036 -1.7196 -0.3517 -1.1659 + 44VAL CG2 8174 7.106 4.265 5.996 0.0882 -0.6592 0.3140 + 44VAL HG21 8175 7.087 4.194 5.913 -0.2730 -1.3196 0.9507 + 44VAL HG22 8176 7.154 4.218 6.084 -0.1974 -1.3667 0.0998 + 44VAL HG23 8177 7.167 4.348 5.954 -2.9357 3.5068 3.3170 + 44VAL C 8178 6.790 4.274 6.212 -0.5243 -0.4064 0.2767 + 44VAL O 8179 6.800 4.339 6.318 0.1182 0.2280 -0.0322 + 45LEU N 8180 6.668 4.239 6.154 -0.5471 -0.3782 -0.1250 + 45LEU HN 8181 6.676 4.195 6.065 -1.7448 0.3939 -0.6413 + 45LEU CA 8182 6.542 4.273 6.205 0.0000 -0.2708 -0.2297 + 45LEU HA 8183 6.546 4.380 6.221 0.6305 -0.6203 2.3277 + 45LEU CB 8184 6.427 4.235 6.105 -0.8169 -0.5588 0.1098 + 45LEU HB1 8185 6.422 4.124 6.097 -0.3668 -0.6390 0.7607 + 45LEU HB2 8186 6.462 4.273 6.007 0.0964 -2.3633 -0.2952 + 45LEU CG 8187 6.289 4.289 6.132 0.0533 0.6010 0.6253 + 45LEU HG 8188 6.292 4.386 6.185 0.1751 1.5988 -1.1121 + 45LEU CD1 8189 6.219 4.321 6.002 -0.8999 0.0536 -0.4773 + 45LEU HD11 8190 6.133 4.387 6.026 -0.9194 0.3610 -1.3487 + 45LEU HD12 8191 6.185 4.227 5.953 1.9334 -1.3391 -0.0059 + 45LEU HD13 8192 6.285 4.381 5.936 -0.0462 1.2371 1.3786 + 45LEU CD2 8193 6.207 4.195 6.217 0.0964 -0.1041 -0.0516 + 45LEU HD21 8194 6.202 4.098 6.163 -0.1545 -0.2062 0.1533 + 45LEU HD22 8195 6.109 4.242 6.238 0.7774 1.3963 -0.1033 + 45LEU HD23 8196 6.244 4.176 6.320 -1.0980 -0.5637 0.3119 + 45LEU C 8197 6.517 4.217 6.337 -0.1031 0.4097 0.2256 + 45LEU O 8198 6.486 4.289 6.432 -0.0945 -0.6581 0.0724 + 46VAL N 8199 6.545 4.084 6.353 0.4011 -0.2031 -0.3271 + 46VAL HN 8200 6.553 4.023 6.275 0.8440 0.6863 -0.9946 + 46VAL CA 8201 6.539 4.017 6.482 -1.1741 -0.3909 0.1606 + 46VAL HA 8202 6.441 4.025 6.528 -0.0964 0.5702 2.4523 + 46VAL CB 8203 6.552 3.863 6.452 0.2628 -0.4672 -0.5376 + 46VAL HB 8204 6.624 3.851 6.368 0.3469 -0.1740 -0.5073 + 46VAL CG1 8205 6.604 3.771 6.573 -0.2076 -0.3008 -0.3206 + 46VAL HG11 8206 6.542 3.776 6.665 -0.0004 1.9168 -0.2441 + 46VAL HG12 8207 6.708 3.798 6.599 0.1755 -1.3192 -0.7537 + 46VAL HG13 8208 6.600 3.665 6.541 -0.8741 0.0567 -1.4973 + 46VAL CG2 8209 6.408 3.831 6.412 0.1474 0.3059 0.3487 + 46VAL HG21 8210 6.342 3.853 6.498 -1.5392 -1.1906 -0.4936 + 46VAL HG22 8211 6.408 3.725 6.377 0.7553 1.2518 -2.8691 + 46VAL HG23 8212 6.366 3.883 6.323 -0.5868 -0.0988 0.4531 + 46VAL C 8213 6.636 4.067 6.591 -0.7971 -0.4158 -0.4643 + 46VAL O 8214 6.597 4.083 6.712 0.2531 0.3497 -0.2554 + 47PHE N 8215 6.768 4.099 6.562 0.4093 0.2254 -0.2435 + 47PHE HN 8216 6.799 4.079 6.469 -1.2036 0.0550 -0.7739 + 47PHE CA 8217 6.867 4.168 6.644 -0.2294 0.3459 0.0148 + 47PHE HA 8218 6.878 4.114 6.738 1.6679 -0.8651 -0.8372 + 47PHE CB 8219 7.000 4.175 6.563 -0.1519 -0.0362 0.6182 + 47PHE HB1 8220 6.957 4.203 6.465 1.4381 2.5548 0.5538 + 47PHE HB2 8221 7.039 4.073 6.543 -2.1348 -0.4719 -1.3400 + 47PHE CG 8222 7.116 4.265 6.613 -0.0211 -0.5570 -0.4775 + 47PHE CD1 8223 7.214 4.204 6.690 -0.2470 0.4060 0.5201 + 47PHE HD1 8224 7.191 4.099 6.701 -2.8883 0.7422 -0.8876 + 47PHE CE1 8225 7.337 4.270 6.722 0.7580 0.4481 0.2070 + 47PHE HE1 8226 7.416 4.223 6.778 0.4122 -2.5146 -1.5979 + 47PHE CZ 8227 7.347 4.401 6.677 -0.0267 0.5326 -0.0304 + 47PHE HZ 8228 7.422 4.469 6.716 -1.9261 2.4822 0.4632 + 47PHE CD2 8229 7.125 4.399 6.580 -0.1170 0.1058 -0.1502 + 47PHE HD2 8230 7.044 4.435 6.518 -0.4974 -1.2178 -0.4533 + 47PHE CE2 8231 7.243 4.465 6.611 0.1505 -0.1779 0.1106 + 47PHE HE2 8232 7.255 4.571 6.591 1.7693 -0.1174 1.1971 + 47PHE C 8233 6.825 4.303 6.686 -0.0707 0.1509 -0.3665 + 47PHE O 8234 6.852 4.339 6.800 0.0674 -0.1412 0.0528 + 48ALA N 8235 6.781 4.390 6.597 -0.3608 -0.0103 -0.0741 + 48ALA HN 8236 6.780 4.373 6.499 -1.6498 2.0074 -0.4909 + 48ALA CA 8237 6.744 4.530 6.621 -0.2041 0.7100 -0.0368 + 48ALA HA 8238 6.814 4.570 6.693 0.2195 0.2940 -0.2105 + 48ALA CB 8239 6.745 4.612 6.493 -0.2544 0.8064 0.7982 + 48ALA HB1 8240 6.712 4.714 6.522 -0.3537 1.0712 -0.2014 + 48ALA HB2 8241 6.687 4.572 6.407 0.5481 1.8622 -0.2606 + 48ALA HB3 8242 6.854 4.615 6.473 0.0578 -0.9494 2.0303 + 48ALA C 8243 6.612 4.543 6.693 -0.1395 0.3922 -0.1954 + 48ALA O 8244 6.596 4.634 6.778 0.1967 0.0918 0.0825 + 49LEU N 8245 6.515 4.455 6.662 -0.1609 -0.3127 -0.2963 + 49LEU HN 8246 6.520 4.396 6.582 -0.0637 1.6883 -1.8389 + 49LEU CA 8247 6.381 4.476 6.725 -0.6184 -0.0194 0.5412 + 49LEU HA 8248 6.366 4.583 6.723 2.5396 0.5080 1.0508 + 49LEU CB 8249 6.263 4.402 6.655 0.0179 -0.7211 -0.1773 + 49LEU HB1 8250 6.174 4.382 6.718 0.8229 -0.5441 1.0466 + 49LEU HB2 8251 6.297 4.302 6.620 1.7679 -0.7230 1.4013 + 49LEU CG 8252 6.214 4.481 6.526 0.1381 -1.0171 0.0181 + 49LEU HG 8253 6.291 4.458 6.449 2.0159 -0.6375 1.7291 + 49LEU CD1 8254 6.078 4.432 6.475 0.7778 -0.3834 0.6712 + 49LEU HD11 8255 6.076 4.324 6.502 0.0404 -0.6305 -0.3302 + 49LEU HD12 8256 6.080 4.445 6.365 -0.1368 -0.1656 0.6711 + 49LEU HD13 8257 5.989 4.481 6.518 0.1002 0.4931 -1.5802 + 49LEU CD2 8258 6.204 4.637 6.547 -0.1908 0.1565 0.3883 + 49LEU HD21 8259 6.154 4.656 6.644 0.3349 -1.7638 1.0840 + 49LEU HD22 8260 6.166 4.684 6.453 -0.0223 1.4518 0.9487 + 49LEU HD23 8261 6.308 4.674 6.551 0.3638 -1.3419 0.5044 + 49LEU C 8262 6.386 4.434 6.871 -0.2010 -0.7257 0.3080 + 49LEU O 8263 6.323 4.501 6.950 0.6170 -0.1890 -0.9066 + 50ASP N 8264 6.467 4.334 6.909 0.2956 -0.4964 -0.7404 + 50ASP HN 8265 6.496 4.264 6.844 -1.7542 -0.0954 -2.1780 + 50ASP CA 8266 6.494 4.307 7.053 -0.4392 0.5162 -0.3237 + 50ASP HA 8267 6.401 4.311 7.108 -0.9331 -0.5494 -1.0606 + 50ASP CB 8268 6.551 4.165 7.064 0.6902 0.7335 -0.3432 + 50ASP HB1 8269 6.620 4.163 7.151 -2.3806 -0.8865 2.2823 + 50ASP HB2 8270 6.603 4.132 6.972 0.5516 0.9041 -0.4826 + 50ASP CG 8271 6.447 4.058 7.082 0.1378 -0.5152 -0.2646 + 50ASP OD1 8272 6.333 4.075 7.021 -0.0269 -0.2746 -0.5887 + 50ASP OD2 8273 6.486 3.948 7.131 -0.3109 0.4049 -0.7432 + 50ASP C 8274 6.584 4.414 7.121 -0.2341 -0.4048 0.2228 + 50ASP O 8275 6.585 4.436 7.242 0.8683 0.0147 0.3666 + 51THR N 8276 6.667 4.487 7.045 0.1520 0.4986 -0.1084 + 51THR HN 8277 6.661 4.473 6.946 -1.5461 -0.4469 0.0922 + 51THR CA 8278 6.754 4.595 7.096 -0.4469 0.0142 -0.3915 + 51THR HA 8279 6.815 4.551 7.173 -0.6350 -0.6366 -0.6036 + 51THR CB 8280 6.870 4.643 7.003 0.2393 -0.9685 -0.5721 + 51THR HB 8281 6.823 4.686 6.912 1.0934 -1.7112 -1.3910 + 51THR OG1 8282 6.952 4.538 6.955 -0.3779 0.3345 -0.3421 + 51THR HG1 8283 6.892 4.471 6.919 1.2707 -0.1184 -2.4619 + 51THR CG2 8284 6.958 4.745 7.059 -0.1864 0.6283 -0.1965 + 51THR HG21 8285 7.051 4.758 7.000 -0.7236 -0.1524 -1.2591 + 51THR HG22 8286 6.994 4.708 7.157 -0.8893 0.3716 -0.0274 + 51THR HG23 8287 6.908 4.843 7.076 -2.4258 -0.4779 0.0591 + 51THR C 8288 6.677 4.712 7.147 -0.7300 -0.2909 0.1998 + 51THR O 8289 6.701 4.758 7.254 -0.1518 -0.2228 -0.3898 + 52ILE N 8290 6.568 4.752 7.072 -0.0367 0.3270 -0.1145 + 52ILE HN 8291 6.557 4.694 6.992 -1.2607 -2.1217 1.6963 + 52ILE CA 8292 6.477 4.857 7.106 0.0270 0.2375 0.1488 + 52ILE HA 8293 6.541 4.943 7.120 -0.0626 0.3208 0.0479 + 52ILE CB 8294 6.384 4.885 6.989 -0.7480 -0.1753 0.4187 + 52ILE HB 8295 6.342 4.790 6.949 0.9731 0.0604 -2.1844 + 52ILE CG2 8296 6.261 4.972 7.032 0.0292 -1.1578 0.3513 + 52ILE HG21 8297 6.187 4.903 7.078 0.2099 -0.8392 1.1359 + 52ILE HG22 8298 6.223 5.015 6.938 4.4260 -0.0101 -1.1657 + 52ILE HG23 8299 6.299 5.046 7.105 1.8977 -2.8973 1.2585 + 52ILE CG1 8300 6.458 4.951 6.871 -0.1360 0.2049 0.2462 + 52ILE HG11 8301 6.394 4.980 6.785 0.3457 -0.9994 -0.5364 + 52ILE HG12 8302 6.536 4.877 6.841 -0.1273 -0.3665 1.5959 + 52ILE CD 8303 6.546 5.075 6.912 -0.0748 -0.2860 -0.0285 + 52ILE HD1 8304 6.640 5.036 6.957 0.4763 1.9209 0.8335 + 52ILE HD2 8305 6.486 5.139 6.979 -0.8594 0.1013 -1.0622 + 52ILE HD3 8306 6.573 5.134 6.822 0.8554 0.2206 0.5693 + 52ILE C 8307 6.411 4.832 7.236 -0.0993 -0.0320 0.1530 + 52ILE O 8308 6.401 4.920 7.321 -0.2486 -0.1853 0.5469 + 53VAL N 8309 6.360 4.712 7.259 -0.3821 0.0068 -0.4679 + 53VAL HN 8310 6.364 4.639 7.192 5.2325 -0.5894 0.0797 + 53VAL CA 8311 6.307 4.668 7.385 -0.3994 0.2144 0.6267 + 53VAL HA 8312 6.217 4.719 7.417 -1.9467 -1.7692 -0.3715 + 53VAL CB 8313 6.265 4.529 7.371 -0.4160 -0.2190 0.1495 + 53VAL HB 8314 6.345 4.465 7.329 0.1573 0.5503 0.0258 + 53VAL CG1 8315 6.216 4.479 7.509 -0.3228 0.1500 -0.5434 + 53VAL HG11 8316 6.298 4.462 7.582 -2.9811 -0.2282 2.5991 + 53VAL HG12 8317 6.166 4.381 7.491 -0.8754 0.2756 0.2419 + 53VAL HG13 8318 6.135 4.543 7.551 -1.7515 -1.2449 -1.0981 + 53VAL CG2 8319 6.139 4.521 7.280 -0.1393 -0.2427 0.4727 + 53VAL HG21 8320 6.055 4.580 7.324 1.4515 0.3150 2.9361 + 53VAL HG22 8321 6.107 4.415 7.268 -0.4094 -0.0647 -0.4893 + 53VAL HG23 8322 6.167 4.545 7.175 -0.4048 -1.1073 0.1888 + 53VAL C 8323 6.406 4.688 7.503 0.2017 0.0532 0.1467 + 53VAL O 8324 6.380 4.754 7.603 0.8460 -0.3578 0.3071 + 54ILE N 8325 6.530 4.635 7.491 0.4823 0.2513 0.1319 + 54ILE HN 8326 6.561 4.582 7.413 1.7341 -0.4361 1.0699 + 54ILE CA 8327 6.630 4.653 7.595 0.0612 -0.3048 -0.8606 + 54ILE HA 8328 6.581 4.637 7.690 0.7158 -0.7610 -0.5907 + 54ILE CB 8329 6.752 4.559 7.585 -0.0099 0.9186 0.1190 + 54ILE HB 8330 6.726 4.451 7.591 1.1354 0.6954 1.8516 + 54ILE CG2 8331 6.834 4.571 7.459 -0.1616 -0.2093 0.0209 + 54ILE HG21 8332 6.927 4.509 7.458 1.3271 1.8541 1.6702 + 54ILE HG22 8333 6.873 4.671 7.431 2.1829 -1.2830 -0.8335 + 54ILE HG23 8334 6.769 4.543 7.373 0.4242 -2.1587 0.1629 + 54ILE CG1 8335 6.855 4.578 7.702 -0.0227 -0.0533 0.0368 + 54ILE HG11 8336 6.815 4.616 7.798 0.7725 -0.8142 0.6833 + 54ILE HG12 8337 6.929 4.658 7.680 0.3756 0.0040 1.4975 + 54ILE CD 8338 6.933 4.445 7.738 0.3998 -0.8888 -1.1981 + 54ILE HD1 8339 6.996 4.415 7.652 1.9082 0.9491 -0.8070 + 54ILE HD2 8340 6.868 4.360 7.770 -1.0295 0.5506 -0.1216 + 54ILE HD3 8341 7.003 4.457 7.823 -2.3878 0.3944 1.0641 + 54ILE C 8342 6.668 4.794 7.618 -0.3253 -0.6635 0.0905 + 54ILE O 8343 6.676 4.855 7.728 0.4321 0.1957 -0.0908 + 55SER N 8344 6.685 4.872 7.507 -0.7909 -0.0327 0.0085 + 55SER HN 8345 6.693 4.826 7.419 -3.6647 1.2119 -1.0205 + 55SER CA 8346 6.714 5.020 7.510 0.3775 -0.5316 -0.1036 + 55SER HA 8347 6.806 5.025 7.567 0.6579 -0.5257 -0.5597 + 55SER CB 8348 6.742 5.078 7.364 -0.2994 0.0301 0.1693 + 55SER HB1 8349 6.762 5.186 7.377 0.8179 -0.0641 -0.6059 + 55SER HB2 8350 6.654 5.073 7.297 -0.0996 2.3866 -0.3608 + 55SER OG 8351 6.859 5.035 7.290 -0.0640 -0.8453 0.1401 + 55SER HG1 8352 6.928 5.087 7.331 -1.2589 1.2962 -0.4107 + 55SER C 8353 6.611 5.109 7.583 -0.0524 0.1311 0.0034 + 55SER O 8354 6.644 5.188 7.674 0.2156 -0.4466 -0.2926 + 56THR N 8355 6.484 5.087 7.548 -0.2907 0.4025 0.0269 + 56THR HN 8356 6.457 5.024 7.476 -3.5190 -0.1690 1.5763 + 56THR CA 8357 6.381 5.171 7.603 -0.0183 0.1315 -0.2265 + 56THR HA 8358 6.409 5.275 7.602 0.4471 0.0042 -0.4758 + 56THR CB 8359 6.253 5.156 7.519 0.1618 -0.0289 0.0948 + 56THR HB 8360 6.210 5.057 7.546 -0.6036 0.0366 -0.8375 + 56THR OG1 8361 6.288 5.158 7.384 0.3302 0.1856 0.5858 + 56THR HG1 8362 6.326 5.071 7.369 -1.5279 -1.0262 2.3243 + 56THR CG2 8363 6.147 5.266 7.542 -0.3206 -0.4382 0.2601 + 56THR HG21 8364 6.194 5.366 7.528 -0.5401 -0.4363 -0.4759 + 56THR HG22 8365 6.093 5.258 7.639 0.8704 0.0645 0.9897 + 56THR HG23 8366 6.075 5.252 7.459 0.1677 -1.1209 -0.0609 + 56THR C 8367 6.350 5.144 7.748 -0.7068 0.5768 0.8300 + 56THR O 8368 6.330 5.237 7.818 0.0225 0.0527 -0.3687 + 57ILE N 8369 6.347 5.019 7.784 0.3244 0.6270 -0.1082 + 57ILE HN 8370 6.383 4.943 7.731 -2.6737 -0.8705 -0.1970 + 57ILE CA 8371 6.285 4.981 7.908 -0.5021 -0.0412 -0.5893 + 57ILE HA 8372 6.185 5.020 7.909 -0.7839 -0.7333 1.7356 + 57ILE CB 8373 6.262 4.831 7.912 -0.0114 -0.2268 -0.3846 + 57ILE HB 8374 6.221 4.810 7.811 -0.6434 0.9839 -0.3996 + 57ILE CG2 8375 6.396 4.761 7.924 0.5366 -0.3081 0.3839 + 57ILE HG21 8376 6.481 4.809 7.872 0.3586 -0.9419 -0.5123 + 57ILE HG22 8377 6.383 4.659 7.880 -0.5395 0.6043 -1.5348 + 57ILE HG23 8378 6.422 4.758 8.032 -0.4491 1.9802 0.7434 + 57ILE CG1 8379 6.168 4.773 8.019 -0.3725 -0.5595 0.0195 + 57ILE HG11 8380 6.064 4.813 8.015 0.0440 0.6087 0.3895 + 57ILE HG12 8381 6.200 4.800 8.122 1.9063 -0.5664 -0.6347 + 57ILE CD 8382 6.140 4.621 8.011 0.0058 0.3288 0.2437 + 57ILE HD1 8383 6.057 4.597 8.082 -0.2035 0.8988 0.1981 + 57ILE HD2 8384 6.239 4.571 8.018 0.0592 0.1057 -1.6121 + 57ILE HD3 8385 6.096 4.599 7.912 2.4831 -0.2256 -0.7827 + 57ILE C 8386 6.344 5.039 8.035 0.3134 -0.2057 -0.5263 + 57ILE O 8387 6.463 5.060 8.057 -0.1236 -0.1957 0.7334 + 58GLN N 8388 6.256 5.074 8.132 -0.9995 -0.1538 0.6604 + 58GLN HN 8389 6.159 5.080 8.112 -0.4910 1.5891 -1.7975 + 58GLN CA 8390 6.300 5.118 8.261 -0.3707 -0.1322 -0.0915 + 58GLN HA 8391 6.407 5.131 8.276 -0.3212 0.8667 -1.2023 + 58GLN CB 8392 6.221 5.248 8.295 -0.8524 0.4804 0.6828 + 58GLN HB1 8393 6.275 5.291 8.382 3.3386 -1.1898 -0.8442 + 58GLN HB2 8394 6.115 5.221 8.315 -0.9167 -0.4835 -0.7907 + 58GLN CG 8395 6.223 5.356 8.182 0.0174 -0.0769 0.1341 + 58GLN HG1 8396 6.176 5.452 8.214 -1.4645 -0.7691 0.0906 + 58GLN HG2 8397 6.163 5.324 8.094 -1.6812 0.6301 0.9944 + 58GLN CD 8398 6.364 5.394 8.150 0.0627 -0.6081 0.6451 + 58GLN OE1 8399 6.459 5.384 8.225 -0.7222 0.3015 0.4430 + 58GLN NE2 8400 6.376 5.452 8.027 -0.8845 -0.6174 0.1843 + 58GLN HE21 8401 6.463 5.432 7.983 -0.1243 0.6276 1.0717 + 58GLN HE22 8402 6.298 5.498 7.983 -0.1610 0.3101 -0.1552 + 58GLN C 8403 6.256 5.024 8.369 0.3903 -0.0406 1.1201 + 58GLN O 8404 6.142 4.978 8.371 -0.6656 -0.2983 0.1865 + 59THR N 8405 6.342 4.994 8.465 0.0030 -0.1214 0.4883 + 59THR HN 8406 6.433 5.035 8.467 1.6334 -3.0048 -3.6014 + 59THR CA 8407 6.320 4.907 8.582 0.2111 0.4156 0.0838 + 59THR HA 8408 6.309 4.806 8.545 -1.4125 0.3192 0.7753 + 59THR CB 8409 6.445 4.882 8.658 0.0573 -0.0207 -1.1097 + 59THR HB 8410 6.419 4.848 8.760 1.4489 0.8720 -0.4124 + 59THR OG1 8411 6.526 5.004 8.668 0.1596 -0.2483 0.1174 + 59THR HG1 8412 6.600 4.981 8.725 0.9634 0.1076 -0.7578 + 59THR CG2 8413 6.532 4.772 8.598 -0.3326 -0.5988 -0.5899 + 59THR HG21 8414 6.480 4.674 8.590 -1.1825 -0.3472 1.3105 + 59THR HG22 8415 6.624 4.762 8.661 -0.3002 -2.6561 -0.8859 + 59THR HG23 8416 6.556 4.802 8.494 -0.2904 0.7485 -0.2100 + 59THR C 8417 6.200 4.930 8.680 -0.4152 0.1120 0.2439 + 59THR O 8418 6.201 5.022 8.761 -0.1033 -0.7124 -0.2530 + 60GLY N 8419 6.092 4.843 8.678 -0.6770 -0.6944 0.7096 + 60GLY HN 8420 6.108 4.763 8.620 -1.5307 -1.4890 1.5542 + 60GLY CA 8421 5.974 4.842 8.767 0.0446 -0.2117 0.6214 + 60GLY HA1 8422 6.005 4.878 8.864 -0.7344 -0.6590 1.0456 + 60GLY HA2 8423 5.937 4.741 8.759 -0.9335 0.1278 0.6984 + 60GLY C 8424 5.877 4.940 8.726 0.5582 -0.4692 -0.4565 + 60GLY O 8425 5.788 4.971 8.804 0.0948 -0.5669 -0.2921 + 61THR N 8426 5.881 4.988 8.603 0.4653 -0.2029 0.0795 + 61THR HN 8427 5.950 4.966 8.535 -0.6348 0.7980 -1.4231 + 61THR CA 8428 5.775 5.075 8.546 -0.3799 0.0983 -0.1984 + 61THR HA 8429 5.687 5.039 8.599 1.0303 -2.3859 0.6286 + 61THR CB 8430 5.796 5.222 8.575 -0.4401 -0.8910 -0.4551 + 61THR HB 8431 5.790 5.229 8.685 -2.4017 -0.0189 -0.5828 + 61THR OG1 8432 5.697 5.312 8.521 -0.0802 0.1027 0.1609 + 61THR HG1 8433 5.618 5.306 8.576 0.2796 1.6213 0.9071 + 61THR CG2 8434 5.919 5.285 8.521 0.1470 0.0770 0.4884 + 61THR HG21 8435 5.963 5.353 8.597 1.3405 1.6168 -1.4767 + 61THR HG22 8436 5.915 5.339 8.424 -0.7220 1.6647 1.3590 + 61THR HG23 8437 5.995 5.206 8.501 0.1393 0.3038 -0.4890 + 61THR C 8438 5.755 5.046 8.398 0.1076 0.1162 -0.3967 + 61THR O 8439 5.851 5.038 8.322 -0.3329 -0.0368 -0.0636 + 62ASN N 8440 5.627 5.029 8.360 -0.0040 -0.3746 0.0687 + 62ASN HN 8441 5.549 5.025 8.421 0.3116 -1.1054 0.4304 + 62ASN CA 8442 5.593 5.019 8.225 0.6301 0.2765 0.5664 + 62ASN HA 8443 5.656 4.948 8.173 1.6650 1.4023 0.2605 + 62ASN CB 8444 5.449 4.960 8.202 -0.2031 -0.0862 0.5860 + 62ASN HB1 8445 5.419 4.956 8.096 0.1347 -0.0721 0.4890 + 62ASN HB2 8446 5.386 5.024 8.268 -1.3524 0.2031 -0.7619 + 62ASN CG 8447 5.442 4.821 8.264 -0.4697 -0.0585 -0.3433 + 62ASN OD1 8448 5.533 4.757 8.329 -0.3343 0.2639 -0.2112 + 62ASN ND2 8449 5.327 4.754 8.241 -0.2897 0.1032 0.2783 + 62ASN HD21 8450 5.337 4.662 8.279 -0.3260 0.3680 0.9408 + 62ASN HD22 8451 5.245 4.787 8.195 -0.6562 0.9622 1.5115 + 62ASN C 8452 5.605 5.142 8.136 -0.3058 1.0652 0.0558 + 62ASN O 8453 5.604 5.262 8.176 0.0036 0.2133 0.0995 + 63MET N 8454 5.633 5.120 8.010 -0.2414 -0.4634 0.1696 + 63MET HN 8455 5.625 5.030 7.969 1.5585 -0.7024 0.2477 + 63MET CA 8456 5.641 5.223 7.909 -0.4123 -0.4015 0.7952 + 63MET HA 8457 5.665 5.315 7.960 -1.4173 -0.5805 1.5947 + 63MET CB 8458 5.756 5.198 7.800 -0.2673 -0.1912 -0.6996 + 63MET HB1 8459 5.852 5.172 7.849 -1.1808 -1.9584 0.2742 + 63MET HB2 8460 5.772 5.292 7.743 3.8995 -0.1649 0.1984 + 63MET CG 8461 5.734 5.078 7.695 -0.4946 -0.5632 -0.0570 + 63MET HG1 8462 5.647 5.104 7.632 -1.1273 -0.9797 0.6345 + 63MET HG2 8463 5.698 4.995 7.759 -1.2851 -1.6430 -1.8370 + 63MET SD 8464 5.870 5.036 7.590 0.2590 0.3271 -0.1329 + 63MET CE 8465 5.963 4.955 7.722 0.4274 0.1086 0.4511 + 63MET HE1 8466 6.071 4.975 7.708 0.2694 0.2148 -0.6576 + 63MET HE2 8467 5.944 4.846 7.717 0.3328 0.1854 -1.1705 + 63MET HE3 8468 5.944 4.992 7.825 -0.4862 -0.0272 0.3354 + 63MET C 8469 5.511 5.250 7.835 0.9491 -0.3738 0.0101 + 63MET O 8470 5.420 5.160 7.820 -0.3649 -0.5645 -0.3899 + 64PRO N 8471 5.476 5.374 7.794 0.3559 -0.6256 0.2445 + 64PRO CD 8472 5.526 5.504 7.859 0.7841 -0.5033 -0.2148 + 64PRO HD1 8473 5.611 5.542 7.799 0.9349 -0.2188 0.1754 + 64PRO HD2 8474 5.565 5.492 7.962 1.6746 -2.8917 -0.7581 + 64PRO CA 8475 5.371 5.407 7.694 0.0708 -0.0355 -0.2075 + 64PRO HA 8476 5.279 5.373 7.741 0.7283 0.5615 1.6083 + 64PRO CB 8477 5.366 5.557 7.696 0.0381 0.3211 0.3045 + 64PRO HB1 8478 5.263 5.594 7.674 -0.2828 0.0407 1.2964 + 64PRO HB2 8479 5.443 5.605 7.632 0.4025 -0.6062 0.0402 + 64PRO CG 8480 5.404 5.598 7.834 0.1514 -0.0053 0.0816 + 64PRO HG1 8481 5.441 5.703 7.833 -0.2937 0.1596 -1.4498 + 64PRO HG2 8482 5.325 5.578 7.909 -0.6375 2.2553 -0.0695 + 64PRO C 8483 5.388 5.347 7.557 -0.7175 -0.1610 -0.0169 + 64PRO O 8484 5.501 5.303 7.533 0.1418 -0.4792 -0.5618 + 65ASN N 8485 5.290 5.349 7.474 -0.3234 -0.1268 -0.1204 + 65ASN HN 8486 5.196 5.374 7.499 -1.4487 -1.0691 -3.0423 + 65ASN CA 8487 5.304 5.296 7.340 0.0300 0.0167 0.8328 + 65ASN HA 8488 5.358 5.202 7.335 -1.0251 -0.5570 -0.5018 + 65ASN CB 8489 5.167 5.261 7.277 -0.0855 0.3343 -0.0084 + 65ASN HB1 8490 5.179 5.232 7.170 1.9038 0.9638 -0.0020 + 65ASN HB2 8491 5.107 5.353 7.262 -0.0858 0.3448 0.0614 + 65ASN CG 8492 5.091 5.153 7.355 0.0263 0.7455 0.1596 + 65ASN OD1 8493 5.034 5.186 7.458 0.0244 -0.0919 0.1293 + 65ASN ND2 8494 5.101 5.026 7.303 0.0227 0.4357 -0.3567 + 65ASN HD21 8495 5.049 4.954 7.349 -0.6674 1.0488 -0.1550 + 65ASN HD22 8496 5.144 5.005 7.215 -0.7777 -2.2974 -0.1772 + 65ASN C 8497 5.381 5.382 7.239 -0.1083 0.5832 -0.1225 + 65ASN O 8498 5.426 5.326 7.140 0.0968 0.2567 0.2450 + 66LEU N 8499 5.391 5.517 7.262 0.4628 -0.5681 -0.1427 + 66LEU HN 8500 5.349 5.547 7.348 0.8933 -2.5663 0.8280 + 66LEU CA 8501 5.446 5.617 7.174 -0.1151 -0.1106 1.0143 + 66LEU HA 8502 5.396 5.616 7.078 0.5427 -1.9601 0.6467 + 66LEU CB 8503 5.428 5.762 7.222 0.2104 0.6630 -0.3632 + 66LEU HB1 8504 5.449 5.751 7.331 -1.4942 -4.2007 -0.2701 + 66LEU HB2 8505 5.325 5.802 7.209 0.4035 0.6905 -1.9603 + 66LEU CG 8506 5.515 5.876 7.159 -0.0748 -0.4706 -0.8936 + 66LEU HG 8507 5.623 5.857 7.177 0.2130 1.5049 -0.3469 + 66LEU CD1 8508 5.500 5.897 7.006 0.0240 0.4042 0.1700 + 66LEU HD11 8509 5.397 5.930 6.984 0.5192 1.1336 -1.1629 + 66LEU HD12 8510 5.539 5.814 6.944 -0.6823 1.8457 -2.3621 + 66LEU HD13 8511 5.567 5.984 6.987 1.3938 -0.9465 -1.5100 + 66LEU CD2 8512 5.473 6.005 7.232 0.1376 0.5032 0.0285 + 66LEU HD21 8513 5.439 5.973 7.333 -1.1862 -1.4449 -0.9667 + 66LEU HD22 8514 5.388 6.050 7.175 -1.5117 -2.2704 0.1233 + 66LEU HD23 8515 5.569 6.060 7.233 -0.7455 2.1275 -0.0175 + 66LEU C 8516 5.589 5.598 7.132 0.1505 -0.4081 0.0778 + 66LEU O 8517 5.618 5.594 7.016 0.0163 -0.3209 0.3734 + 67ILE N 8518 5.678 5.573 7.219 0.1212 -0.3761 0.0192 + 67ILE HN 8519 5.654 5.563 7.315 -0.5175 1.0437 0.0258 + 67ILE CA 8520 5.815 5.549 7.194 0.6131 0.2163 -0.0117 + 67ILE HA 8521 5.848 5.628 7.128 0.0814 0.3098 -0.1634 + 67ILE CB 8522 5.892 5.556 7.326 -0.1242 -0.1402 -0.0264 + 67ILE HB 8523 5.884 5.659 7.367 -3.0013 -0.5209 0.6042 + 67ILE CG2 8524 5.834 5.458 7.436 0.3755 -0.7008 -0.1465 + 67ILE HG21 8525 5.903 5.451 7.523 0.8583 -0.2918 -0.4897 + 67ILE HG22 8526 5.831 5.353 7.400 0.5273 -0.6242 -0.3864 + 67ILE HG23 8527 5.744 5.496 7.488 0.5001 0.1710 -0.5594 + 67ILE CG1 8528 6.040 5.529 7.309 -0.8786 0.8432 -0.4380 + 67ILE HG11 8529 6.054 5.423 7.278 4.6323 0.4284 2.2636 + 67ILE HG12 8530 6.096 5.538 7.405 -0.7297 1.5037 -0.5816 + 67ILE CD 8531 6.108 5.614 7.201 -0.4351 -0.0870 0.2132 + 67ILE HD1 8532 6.213 5.579 7.189 -0.4801 0.6069 -3.3136 + 67ILE HD2 8533 6.099 5.723 7.220 -1.3894 0.0414 -0.8872 + 67ILE HD3 8534 6.067 5.608 7.098 1.4058 0.7944 -0.6378 + 67ILE C 8535 5.844 5.426 7.118 0.2473 0.4713 0.2416 + 67ILE O 8536 5.914 5.420 7.015 0.3012 -0.0327 -0.0334 + 68LEU N 8537 5.774 5.319 7.155 -0.1830 -0.0408 -0.4642 + 68LEU HN 8538 5.713 5.327 7.233 -0.8446 -0.6661 -0.9019 + 68LEU CA 8539 5.786 5.185 7.099 -0.9867 -0.3578 0.9436 + 68LEU HA 8540 5.892 5.165 7.086 -0.9617 0.5471 -0.4733 + 68LEU CB 8541 5.719 5.089 7.203 -0.6723 0.0360 0.1139 + 68LEU HB1 8542 5.613 5.118 7.184 -0.1139 0.4832 -2.8297 + 68LEU HB2 8543 5.738 5.116 7.309 -1.7025 1.1819 0.0341 + 68LEU CG 8544 5.745 4.937 7.177 -0.2104 0.4160 -0.3095 + 68LEU HG 8545 5.750 4.919 7.067 0.6622 -1.0122 -0.0591 + 68LEU CD1 8546 5.879 4.891 7.231 -1.3325 0.8600 -0.4906 + 68LEU HD11 8547 5.895 4.782 7.216 1.0402 0.8570 1.5073 + 68LEU HD12 8548 5.889 4.924 7.336 0.2282 -1.3285 0.1143 + 68LEU HD13 8549 5.959 4.947 7.177 1.1862 -2.9764 -1.1106 + 68LEU CD2 8550 5.625 4.863 7.242 0.1180 1.0206 -0.4308 + 68LEU HD21 8551 5.624 4.753 7.222 -0.2071 0.9709 -0.1494 + 68LEU HD22 8552 5.537 4.911 7.194 -0.3616 0.3707 -0.2100 + 68LEU HD23 8553 5.630 4.887 7.350 0.4989 -0.1919 -0.1533 + 68LEU C 8554 5.738 5.174 6.960 0.1692 0.2493 0.8981 + 68LEU O 8555 5.797 5.109 6.875 0.0016 0.4653 0.1623 + 69SER N 8556 5.630 5.252 6.937 -0.0495 0.0637 0.4620 + 69SER HN 8557 5.598 5.307 7.014 0.0637 -0.4912 0.9059 + 69SER CA 8558 5.575 5.267 6.805 0.2406 -0.6457 -0.0114 + 69SER HA 8559 5.544 5.173 6.761 -3.7159 0.2944 0.4174 + 69SER CB 8560 5.441 5.351 6.822 0.0470 0.2583 -0.2028 + 69SER HB1 8561 5.452 5.434 6.894 -2.6454 1.3464 -0.9060 + 69SER HB2 8562 5.368 5.277 6.863 1.5821 -0.3631 1.5589 + 69SER OG 8563 5.392 5.409 6.701 0.1015 0.0464 0.0281 + 69SER HG1 8564 5.334 5.346 6.657 1.3773 0.8134 -2.9970 + 69SER C 8565 5.671 5.333 6.707 -0.0972 0.3547 0.1102 + 69SER O 8566 5.698 5.274 6.602 -0.1757 -0.7467 -0.3917 + 70THR N 8567 5.734 5.445 6.742 -0.4067 -0.3818 0.1709 + 70THR HN 8568 5.706 5.488 6.828 -0.9410 0.3058 -0.3258 + 70THR CA 8569 5.823 5.516 6.645 0.7184 -0.3731 -0.6033 + 70THR HA 8570 5.764 5.533 6.556 -0.1436 2.2152 0.3616 + 70THR CB 8571 5.856 5.661 6.672 -0.0651 -0.0526 -0.5549 + 70THR HB 8572 5.912 5.667 6.767 -1.4573 0.8255 0.2399 + 70THR OG1 8573 5.725 5.724 6.693 0.2379 0.2975 -0.5678 + 70THR HG1 8574 5.735 5.766 6.779 1.4117 -0.3192 -0.3760 + 70THR CG2 8575 5.927 5.737 6.563 -0.1380 -0.0210 -0.5624 + 70THR HG21 8576 5.929 5.848 6.575 -2.5157 -0.1486 1.9818 + 70THR HG22 8577 5.875 5.738 6.465 0.4593 1.2794 -0.8929 + 70THR HG23 8578 6.030 5.697 6.547 -0.1270 -0.4370 0.4824 + 70THR C 8579 5.941 5.442 6.600 0.0455 0.0802 -0.2128 + 70THR O 8580 5.964 5.433 6.480 -0.2120 -0.2309 -0.2716 + 71LEU N 8581 6.016 5.393 6.698 -0.3373 0.0430 0.7422 + 71LEU HN 8582 5.988 5.411 6.793 0.8207 4.5272 0.4883 + 71LEU CA 8583 6.138 5.323 6.667 0.1353 -0.1192 -0.1157 + 71LEU HA 8584 6.182 5.386 6.592 -2.5667 0.7821 -1.0825 + 71LEU CB 8585 6.235 5.311 6.787 0.3166 0.4717 -0.3417 + 71LEU HB1 8586 6.326 5.262 6.745 -0.3035 1.4615 -3.0279 + 71LEU HB2 8587 6.188 5.243 6.862 -1.7280 0.0900 -1.8800 + 71LEU CG 8588 6.274 5.445 6.849 -0.3513 -0.5425 -0.8489 + 71LEU HG 8589 6.193 5.480 6.915 1.1642 0.5489 0.5141 + 71LEU CD1 8590 6.409 5.424 6.926 -1.1192 0.8386 -0.5608 + 71LEU HD11 8591 6.444 5.517 6.976 2.3018 0.2900 -1.6737 + 71LEU HD12 8592 6.490 5.390 6.859 0.1300 -1.0990 1.7546 + 71LEU HD13 8593 6.394 5.352 7.010 0.7422 -0.6263 -1.4208 + 71LEU CD2 8594 6.304 5.564 6.755 0.1691 0.2807 -0.2483 + 71LEU HD21 8595 6.361 5.514 6.674 0.9875 1.4070 -0.3770 + 71LEU HD22 8596 6.377 5.628 6.808 1.6415 -0.0931 -1.7449 + 71LEU HD23 8597 6.214 5.619 6.719 0.5326 -0.0986 -1.8203 + 71LEU C 8598 6.118 5.188 6.602 0.2617 0.3643 -0.5048 + 71LEU O 8599 6.183 5.155 6.500 -0.2939 -0.2775 0.4280 + 72VAL N 8600 6.012 5.113 6.643 0.9519 0.1936 0.3194 + 72VAL HN 8601 5.969 5.120 6.732 -0.3453 -0.9931 -0.1849 + 72VAL CA 8602 5.978 4.989 6.570 -0.2872 -0.6059 0.4878 + 72VAL HA 8603 6.068 4.929 6.568 -0.0440 -0.2515 -1.7272 + 72VAL CB 8604 5.871 4.910 6.643 0.3708 0.1018 0.5537 + 72VAL HB 8605 5.788 4.983 6.657 2.7524 3.5475 -1.7365 + 72VAL CG1 8606 5.812 4.789 6.570 0.6286 -0.3235 0.1581 + 72VAL HG11 8607 5.742 4.744 6.643 -0.2120 1.0338 0.2127 + 72VAL HG12 8608 5.887 4.714 6.536 -0.0339 -0.8553 -0.1544 + 72VAL HG13 8609 5.761 4.822 6.477 1.8789 -0.8481 -0.7451 + 72VAL CG2 8610 5.924 4.854 6.771 -0.4482 0.6998 -0.4848 + 72VAL HG21 8611 6.013 4.798 6.736 0.5612 0.6458 1.9946 + 72VAL HG22 8612 5.853 4.788 6.824 -0.4278 -0.5424 -1.9395 + 72VAL HG23 8613 5.958 4.930 6.845 -0.3202 -0.0998 0.2804 + 72VAL C 8614 5.946 5.021 6.421 -0.3937 0.1414 0.3004 + 72VAL O 8615 5.981 4.943 6.333 0.2726 -0.1450 0.6881 + 73ALA N 8616 5.874 5.130 6.385 -0.1368 -0.1492 -0.5569 + 73ALA HN 8617 5.843 5.183 6.464 -0.0193 -0.6418 -0.1745 + 73ALA CA 8618 5.836 5.147 6.245 -0.6861 -0.1763 -0.3240 + 73ALA HA 8619 5.804 5.052 6.205 0.5922 -0.4279 -0.7978 + 73ALA CB 8620 5.738 5.256 6.236 0.0346 -0.5366 -0.3286 + 73ALA HB1 8621 5.650 5.237 6.301 -1.1780 1.2040 -1.3457 + 73ALA HB2 8622 5.695 5.283 6.136 -1.6883 -0.2648 0.4368 + 73ALA HB3 8623 5.784 5.352 6.266 0.7001 -0.6313 -1.0129 + 73ALA C 8624 5.961 5.178 6.159 1.1050 -0.0435 -0.2742 + 73ALA O 8625 5.975 5.134 6.042 -0.1042 -0.2659 -0.4702 + 74ILE N 8626 6.053 5.253 6.215 0.0413 -0.5353 0.1710 + 74ILE HN 8627 6.038 5.278 6.311 1.1981 0.6112 0.0834 + 74ILE CA 8628 6.179 5.294 6.156 0.4328 -0.2994 -0.0701 + 74ILE HA 8629 6.161 5.329 6.055 0.3198 0.2056 0.1205 + 74ILE CB 8630 6.227 5.417 6.228 -0.2563 -0.4384 -0.1168 + 74ILE HB 8631 6.230 5.401 6.338 -1.8682 0.5804 0.1118 + 74ILE CG2 8632 6.374 5.449 6.183 -0.2894 -0.0457 0.1178 + 74ILE HG21 8633 6.448 5.369 6.205 0.4028 0.1749 -1.3332 + 74ILE HG22 8634 6.414 5.542 6.227 0.7814 0.3661 -1.6608 + 74ILE HG23 8635 6.375 5.459 6.073 -2.7105 -1.5943 -0.1397 + 74ILE CG1 8636 6.140 5.538 6.224 0.1029 0.3327 -0.1526 + 74ILE HG11 8637 6.031 5.519 6.231 0.0750 -0.8342 -2.8080 + 74ILE HG12 8638 6.146 5.595 6.129 -2.2056 2.2092 0.6983 + 74ILE CD 8639 6.182 5.649 6.322 -0.0108 -0.4796 0.4306 + 74ILE HD1 8640 6.195 5.609 6.426 2.6447 -0.4569 0.1750 + 74ILE HD2 8641 6.098 5.721 6.317 0.4970 0.0367 -1.0754 + 74ILE HD3 8642 6.272 5.705 6.288 -0.1138 0.2626 1.3255 + 74ILE C 8643 6.273 5.180 6.126 -0.7607 -0.5623 0.5215 + 74ILE O 8644 6.319 5.175 6.015 -0.3112 0.3310 0.1123 + 75ILE N 8645 6.286 5.077 6.212 0.6020 -0.1692 0.2283 + 75ILE HN 8646 6.251 5.083 6.305 -0.3033 0.2289 -0.1279 + 75ILE CA 8647 6.369 4.958 6.188 0.8482 0.5514 -1.0723 + 75ILE HA 8648 6.465 4.994 6.154 0.6324 0.2595 -2.0163 + 75ILE CB 8649 6.389 4.883 6.322 -0.5942 0.2914 -0.5036 + 75ILE HB 8650 6.291 4.845 6.357 -1.3701 3.0456 0.6288 + 75ILE CG2 8651 6.468 4.753 6.308 -0.4785 0.1418 -0.3622 + 75ILE HG21 8652 6.480 4.684 6.394 0.0745 1.9114 1.0424 + 75ILE HG22 8653 6.570 4.772 6.267 -0.3207 -1.6869 -0.8895 + 75ILE HG23 8654 6.419 4.691 6.230 0.3536 0.8614 -1.5136 + 75ILE CG1 8655 6.454 4.981 6.430 0.6410 0.3048 -0.0952 + 75ILE HG11 8656 6.434 4.930 6.527 -3.1077 0.2274 -0.7910 + 75ILE HG12 8657 6.393 5.074 6.431 -0.3713 -0.2823 -2.0110 + 75ILE CD 8658 6.607 5.013 6.414 0.2085 0.7230 -0.3391 + 75ILE HD1 8659 6.627 5.057 6.314 0.6499 1.0368 -0.1120 + 75ILE HD2 8660 6.669 4.922 6.428 -1.4671 -0.1578 1.9253 + 75ILE HD3 8661 6.644 5.088 6.487 -0.0807 0.1281 0.4341 + 75ILE C 8662 6.333 4.879 6.064 0.5021 0.0858 0.0056 + 75ILE O 8663 6.414 4.845 5.978 -0.8096 -0.1099 0.0276 + 76ILE N 8664 6.203 4.851 6.059 0.1324 -0.3685 0.4232 + 76ILE HN 8665 6.138 4.877 6.129 1.9422 0.2678 1.9544 + 76ILE CA 8666 6.152 4.775 5.952 1.3758 0.2119 -0.1489 + 76ILE HA 8667 6.196 4.678 5.934 -3.1546 -1.6299 -2.9521 + 76ILE CB 8668 6.010 4.747 5.985 0.3547 -0.2461 -0.1411 + 76ILE HB 8669 5.958 4.844 5.996 1.6089 0.3210 0.9534 + 76ILE CG2 8670 5.945 4.658 5.878 0.2817 0.4850 0.3405 + 76ILE HG21 8671 6.008 4.568 5.862 -0.1029 0.4795 -1.3269 + 76ILE HG22 8672 5.951 4.714 5.782 -1.0095 1.9895 1.0995 + 76ILE HG23 8673 5.847 4.615 5.909 0.6433 -0.2984 0.4302 + 76ILE CG1 8674 5.995 4.674 6.123 0.0085 0.4799 0.6219 + 76ILE HG11 8675 6.049 4.723 6.207 0.7730 0.1006 0.3616 + 76ILE HG12 8676 6.053 4.579 6.118 -0.7007 0.0402 0.5888 + 76ILE CD 8677 5.854 4.636 6.170 0.5336 -0.1686 -0.2549 + 76ILE HD1 8678 5.867 4.580 6.265 2.1086 1.3611 0.5004 + 76ILE HD2 8679 5.800 4.568 6.101 1.8396 -0.4068 -1.0817 + 76ILE HD3 8680 5.787 4.724 6.180 0.0151 -0.4839 -0.9324 + 76ILE C 8681 6.162 4.853 5.823 0.2816 -0.2727 1.0681 + 76ILE O 8682 6.194 4.798 5.722 0.2101 -0.3621 0.4224 + 77THR N 8683 6.135 4.986 5.824 -0.4329 -0.0941 0.2364 + 77THR HN 8684 6.115 5.039 5.906 0.1820 1.2989 -0.4920 + 77THR CA 8685 6.126 5.059 5.696 -1.0604 0.3304 0.0137 + 77THR HA 8686 6.067 4.998 5.628 -1.2182 0.8486 -0.3183 + 77THR CB 8687 6.048 5.187 5.701 0.0008 0.1927 -0.7400 + 77THR HB 8688 6.046 5.248 5.608 -3.1059 2.2836 0.5054 + 77THR OG1 8689 6.081 5.276 5.808 -0.1282 0.3219 0.7652 + 77THR HG1 8690 6.028 5.244 5.881 0.9997 -0.8935 1.0734 + 77THR CG2 8691 5.902 5.142 5.717 1.2172 -1.1949 0.0289 + 77THR HG21 8692 5.839 5.234 5.708 2.5731 -0.4075 -2.5241 + 77THR HG22 8693 5.883 5.098 5.817 0.0003 -0.8747 -0.0466 + 77THR HG23 8694 5.863 5.073 5.640 1.3823 0.1338 -1.2911 + 77THR C 8695 6.258 5.077 5.622 -0.7175 0.1037 0.0326 + 77THR O 8696 6.263 5.067 5.497 0.5530 -0.0836 0.3022 + 78ILE N 8697 6.366 5.091 5.693 0.1283 -0.2571 -0.7249 + 78ILE HN 8698 6.368 5.105 5.791 0.4585 0.0058 -0.7687 + 78ILE CA 8699 6.500 5.086 5.635 0.6603 -0.4668 0.8885 + 78ILE HA 8700 6.496 5.150 5.548 -0.5348 -0.9835 0.5377 + 78ILE CB 8701 6.601 5.153 5.728 -1.2101 0.2512 0.6782 + 78ILE HB 8702 6.569 5.259 5.740 0.3185 0.8018 0.0737 + 78ILE CG2 8703 6.605 5.079 5.863 0.1425 -0.1069 0.6654 + 78ILE HG21 8704 6.669 4.989 5.851 0.9145 0.4514 0.4815 + 78ILE HG22 8705 6.504 5.061 5.905 -2.2752 5.1713 -1.9528 + 78ILE HG23 8706 6.661 5.146 5.931 -0.8847 0.0056 1.4076 + 78ILE CG1 8707 6.739 5.173 5.661 -0.3137 0.2727 -0.5392 + 78ILE HG11 8708 6.779 5.072 5.636 -0.0871 -0.0168 0.8972 + 78ILE HG12 8709 6.815 5.219 5.728 -0.3086 0.2635 -0.5387 + 78ILE CD 8710 6.729 5.253 5.529 -0.3211 0.1823 -0.5755 + 78ILE HD1 8711 6.690 5.199 5.440 -0.3952 -0.0299 -0.4153 + 78ILE HD2 8712 6.831 5.291 5.509 0.5571 0.1137 3.1057 + 78ILE HD3 8713 6.661 5.341 5.529 1.2680 1.4511 -0.5970 + 78ILE C 8714 6.535 4.954 5.592 -0.2505 0.6879 -0.6933 + 78ILE O 8715 6.603 4.928 5.489 -0.0190 -0.5126 -0.2540 + 79LEU N 8716 6.504 4.847 5.674 -0.2331 -0.1158 0.5456 + 79LEU HN 8717 6.455 4.849 5.761 0.8002 -0.0051 1.1445 + 79LEU CA 8718 6.539 4.711 5.636 0.2793 -0.0950 -0.3429 + 79LEU HA 8719 6.641 4.716 5.601 0.5834 2.6326 0.6288 + 79LEU CB 8720 6.528 4.607 5.754 0.2295 0.0926 0.6557 + 79LEU HB1 8721 6.528 4.504 5.713 -0.6684 -0.6136 2.3512 + 79LEU HB2 8722 6.436 4.626 5.814 0.0812 -1.1564 0.8525 + 79LEU CG 8723 6.643 4.630 5.851 -0.0012 -0.7616 -0.1071 + 79LEU HG 8724 6.635 4.736 5.884 0.0140 -0.2753 -1.5809 + 79LEU CD1 8725 6.629 4.555 5.984 0.1493 0.7175 -0.0984 + 79LEU HD11 8726 6.543 4.605 6.033 -0.4470 1.3469 -1.7241 + 79LEU HD12 8727 6.722 4.584 6.037 0.7410 2.3158 -1.8917 + 79LEU HD13 8728 6.617 4.444 5.984 0.3644 0.6630 1.6989 + 79LEU CD2 8729 6.785 4.619 5.790 0.0677 0.0527 0.6618 + 79LEU HD21 8730 6.823 4.708 5.736 -0.7702 0.3808 0.6044 + 79LEU HD22 8731 6.778 4.537 5.716 1.1768 1.0504 -0.6043 + 79LEU HD23 8732 6.856 4.585 5.869 0.6597 0.2107 0.2049 + 79LEU C 8733 6.460 4.660 5.516 0.3697 0.1461 -0.1610 + 79LEU O 8734 6.499 4.579 5.428 0.6139 -0.2748 0.0590 + 80LEU N 8735 6.336 4.700 5.497 0.1391 -0.5998 0.8560 + 80LEU HN 8736 6.287 4.745 5.571 -1.9922 0.7417 -1.2249 + 80LEU CA 8737 6.260 4.688 5.372 0.1748 -0.1920 -0.1094 + 80LEU HA 8738 6.260 4.583 5.347 -0.5201 -0.0675 -0.6784 + 80LEU CB 8739 6.113 4.736 5.388 -0.1177 0.1802 0.0830 + 80LEU HB1 8740 6.079 4.756 5.285 -0.6097 -0.4437 0.1207 + 80LEU HB2 8741 6.119 4.831 5.445 -1.2011 -0.3015 1.0270 + 80LEU CG 8742 6.003 4.655 5.454 0.3853 0.0596 -0.7009 + 80LEU HG 8743 6.036 4.619 5.554 3.6765 -0.4875 -1.8566 + 80LEU CD1 8744 5.881 4.750 5.472 -0.1012 0.6543 -0.3641 + 80LEU HD11 8745 5.925 4.838 5.523 -0.4769 1.3732 -1.2472 + 80LEU HD12 8746 5.800 4.706 5.534 0.0074 0.7977 -0.1180 + 80LEU HD13 8747 5.845 4.794 5.376 -2.4188 -0.0036 0.1286 + 80LEU CD2 8748 5.966 4.538 5.369 0.6593 0.8419 -0.7733 + 80LEU HD21 8749 6.055 4.472 5.364 0.7841 1.0682 -1.6398 + 80LEU HD22 8750 5.937 4.571 5.267 1.2499 2.2889 -0.5004 + 80LEU HD23 8751 5.881 4.485 5.418 -0.1720 2.5104 -0.3526 + 80LEU C 8752 6.331 4.759 5.245 -0.1044 -0.0741 -0.5028 + 80LEU O 8753 6.355 4.699 5.140 0.4222 -0.5133 -0.2110 + 81LEU N 8754 6.367 4.888 5.267 0.2774 0.0395 0.3009 + 81LEU HN 8755 6.342 4.928 5.355 -0.2137 -0.4982 0.4162 + 81LEU CA 8756 6.440 4.963 5.159 0.6131 -0.4422 -0.4234 + 81LEU HA 8757 6.386 4.959 5.065 -0.4894 2.5986 -0.0525 + 81LEU CB 8758 6.445 5.109 5.233 0.2357 -0.7511 0.4567 + 81LEU HB1 8759 6.479 5.090 5.337 -3.2898 -3.2940 1.3282 + 81LEU HB2 8760 6.338 5.127 5.256 0.6602 -0.2373 2.1422 + 81LEU CG 8761 6.515 5.230 5.151 -0.5620 0.9078 -0.1202 + 81LEU HG 8762 6.619 5.196 5.131 -0.7211 -0.4553 1.1638 + 81LEU CD1 8763 6.446 5.256 5.021 0.1232 0.7557 0.2906 + 81LEU HD11 8764 6.506 5.330 4.964 -1.1241 0.2565 -1.7764 + 81LEU HD12 8765 6.343 5.294 5.041 0.2992 1.5854 -0.3552 + 81LEU HD13 8766 6.440 5.170 4.952 0.3882 0.0086 1.1733 + 81LEU CD2 8767 6.504 5.355 5.233 -0.0783 -0.1285 0.1075 + 81LEU HD21 8768 6.561 5.343 5.328 -0.6646 0.3806 0.5329 + 81LEU HD22 8769 6.400 5.389 5.249 0.0253 0.0391 0.4521 + 81LEU HD23 8770 6.555 5.438 5.180 2.6356 -0.9798 1.2032 + 81LEU C 8771 6.586 4.914 5.132 0.1984 0.5717 -0.5749 + 81LEU O 8772 6.638 4.910 5.022 -0.0045 0.3772 0.4920 + 82ALA N 8773 6.664 4.880 5.235 0.1736 0.0132 0.4964 + 82ALA HN 8774 6.623 4.891 5.325 -2.9880 0.7732 -0.9137 + 82ALA CA 8775 6.790 4.826 5.216 -0.2772 0.1402 -0.1520 + 82ALA HA 8776 6.844 4.889 5.146 2.0991 -1.1761 0.3816 + 82ALA CB 8777 6.868 4.837 5.347 0.3895 -0.4854 -0.3272 + 82ALA HB1 8778 6.877 4.945 5.370 -1.0729 -0.3533 -0.3138 + 82ALA HB2 8779 6.965 4.783 5.335 1.8236 2.2487 -2.1173 + 82ALA HB3 8780 6.816 4.796 5.436 0.0108 0.5770 -0.0432 + 82ALA C 8781 6.799 4.689 5.158 0.0154 -0.3969 -0.2366 + 82ALA O 8782 6.905 4.650 5.113 0.0088 -0.0065 -0.4772 + 83THR N 8783 6.694 4.601 5.160 -0.0389 -0.7246 0.2719 + 83THR HN 8784 6.619 4.629 5.220 0.8426 0.9909 0.6256 + 83THR CA 8785 6.690 4.463 5.114 0.3101 -0.1789 -0.3927 + 83THR HA 8786 6.790 4.423 5.123 -0.3771 -1.6385 1.1350 + 83THR CB 8787 6.622 4.373 5.213 0.6456 0.6172 0.0223 + 83THR HB 8788 6.514 4.400 5.208 0.2687 -0.9211 -1.0279 + 83THR OG1 8789 6.669 4.397 5.340 -0.1300 0.5583 0.6955 + 83THR HG1 8790 6.602 4.451 5.383 -1.6219 -0.6938 0.0521 + 83THR CG2 8791 6.630 4.225 5.187 -0.6703 0.5783 -0.6898 + 83THR HG21 8792 6.588 4.186 5.092 -0.1691 -0.4581 -0.5055 + 83THR HG22 8793 6.575 4.174 5.270 0.3376 -1.0874 -0.9895 + 83THR HG23 8794 6.735 4.192 5.202 -0.6413 1.0026 0.0681 + 83THR C 8795 6.638 4.455 4.970 0.0434 0.9464 0.2620 + 83THR O 8796 6.659 4.350 4.898 0.3205 0.0480 -0.0179 + 84PHE N 8797 6.562 4.560 4.925 -0.7181 -0.0155 0.1893 + 84PHE HN 8798 6.539 4.618 5.003 0.8457 -0.6810 1.2051 + 84PHE CA 8799 6.515 4.579 4.787 -0.1855 0.7508 -0.3977 + 84PHE HA 8800 6.443 4.502 4.767 1.0511 -0.2050 -1.2548 + 84PHE CB 8801 6.424 4.708 4.779 -0.9663 0.4185 0.3812 + 84PHE HB1 8802 6.490 4.795 4.797 1.1510 -1.3763 1.9784 + 84PHE HB2 8803 6.350 4.715 4.862 -1.8902 0.4818 -0.4264 + 84PHE CG 8804 6.355 4.720 4.651 -0.4509 -0.2980 -0.4800 + 84PHE CD1 8805 6.261 4.626 4.606 0.0712 -1.1243 -0.2476 + 84PHE HD1 8806 6.256 4.545 4.676 0.0897 0.1259 1.2521 + 84PHE CE1 8807 6.192 4.635 4.482 -0.3254 0.1474 0.0763 + 84PHE HE1 8808 6.127 4.561 4.438 -0.0345 1.9810 -3.8495 + 84PHE CZ 8809 6.211 4.755 4.414 0.2743 -0.0343 -0.2080 + 84PHE HZ 8810 6.156 4.768 4.322 1.2959 1.4129 -0.6449 + 84PHE CD2 8811 6.369 4.841 4.582 0.5550 -0.2881 0.5256 + 84PHE HD2 8812 6.426 4.923 4.623 0.6142 -0.7692 1.4217 + 84PHE CE2 8813 6.289 4.861 4.465 0.3405 -0.5833 0.0688 + 84PHE HE2 8814 6.285 4.955 4.412 2.2798 1.3003 2.9585 + 84PHE C 8815 6.623 4.565 4.678 -0.4873 0.4644 -0.1870 + 84PHE O 8816 6.597 4.488 4.588 0.4640 0.2663 -0.3437 + 85PRO N 8817 6.736 4.634 4.689 -0.6964 -0.5029 -0.5082 + 85PRO CD 8818 6.777 4.738 4.787 0.1901 -0.2019 0.0514 + 85PRO HD1 8819 6.787 4.696 4.890 -1.3782 -0.6203 0.0598 + 85PRO HD2 8820 6.711 4.827 4.781 0.4595 0.2291 2.4048 + 85PRO CA 8821 6.828 4.628 4.572 0.0066 -0.1964 -0.3761 + 85PRO HA 8822 6.765 4.633 4.484 -0.9779 -2.2185 0.1523 + 85PRO CB 8823 6.912 4.755 4.588 -0.4648 -0.1183 -0.4330 + 85PRO HB1 8824 6.858 4.837 4.535 -0.0996 0.5125 0.1631 + 85PRO HB2 8825 7.017 4.742 4.552 -0.6122 -1.8817 -0.2765 + 85PRO CG 8826 6.914 4.784 4.737 0.3493 0.2463 0.3715 + 85PRO HG1 8827 6.982 4.718 4.794 -1.3350 -1.5176 0.4642 + 85PRO HG2 8828 6.927 4.890 4.769 -1.2066 -0.2786 3.0519 + 85PRO C 8829 6.915 4.506 4.575 0.1959 -0.6298 0.2008 + 85PRO O 8830 6.992 4.476 4.479 0.2432 0.3497 0.3446 + 86ILE N 8831 6.898 4.438 4.690 -0.9118 -0.2570 -0.1975 + 86ILE HN 8832 6.828 4.461 4.757 -1.9190 0.1655 -1.3540 + 86ILE CA 8833 6.970 4.314 4.709 0.6956 -0.0184 -0.9519 + 86ILE HA 8834 7.053 4.322 4.640 0.0411 -0.1087 -1.7617 + 86ILE CB 8835 7.029 4.307 4.849 0.1924 -0.4772 0.3648 + 86ILE HB 8836 6.937 4.318 4.909 -0.5508 2.1193 -1.1119 + 86ILE CG2 8837 7.116 4.181 4.865 0.5909 0.2210 0.2293 + 86ILE HG21 8838 7.048 4.093 4.869 0.2545 0.4445 -0.3788 + 86ILE HG22 8839 7.158 4.196 4.967 -1.4451 -0.3334 1.1971 + 86ILE HG23 8840 7.198 4.159 4.794 0.3463 -4.3685 1.0787 + 86ILE CG1 8841 7.114 4.431 4.890 0.9266 -0.6028 0.0244 + 86ILE HG11 8842 7.166 4.407 4.986 -0.1157 -0.7572 0.5665 + 86ILE HG12 8843 7.044 4.514 4.914 0.7033 -0.3482 -1.4334 + 86ILE CD 8844 7.226 4.488 4.797 0.6475 1.0257 -0.0523 + 86ILE HD1 8845 7.265 4.573 4.857 0.0877 -0.0541 1.9648 + 86ILE HD2 8846 7.183 4.531 4.704 -0.5418 2.1438 0.9628 + 86ILE HD3 8847 7.300 4.409 4.775 1.0590 1.0716 1.1116 + 86ILE C 8848 6.883 4.192 4.667 0.2125 -0.3570 1.1456 + 86ILE O 8849 6.930 4.078 4.664 0.2251 -0.3410 0.8968 + 87SER N 8850 6.756 4.217 4.621 -0.0695 0.1686 0.3002 + 87SER HN 8851 6.721 4.310 4.619 -0.1518 0.2340 2.4646 + 87SER CA 8852 6.682 4.132 4.531 0.0965 -0.0496 -0.2523 + 87SER HA 8853 6.640 4.203 4.461 3.2136 1.3240 -0.9269 + 87SER CB 8854 6.768 4.042 4.429 0.2557 0.0439 0.7912 + 87SER HB1 8855 6.688 4.006 4.361 0.2941 -1.0014 1.2746 + 87SER HB2 8856 6.812 3.952 4.478 0.4944 -0.4566 -0.3079 + 87SER OG 8857 6.863 4.119 4.358 0.0813 0.1006 -0.1369 + 87SER HG1 8858 6.950 4.122 4.398 0.5160 2.4350 -1.0473 + 87SER C 8859 6.569 4.053 4.592 0.0030 -0.4845 -0.4483 + 87SER O 8860 6.503 3.971 4.530 0.1574 -0.4089 0.1912 + 88GLY N 8861 6.537 4.085 4.717 0.5789 0.4461 -0.0912 + 88GLY HN 8862 6.587 4.161 4.757 -1.3959 1.6055 0.3214 + 88GLY CA 8863 6.423 4.032 4.789 -0.1839 0.8066 0.0040 + 88GLY HA1 8864 6.470 3.965 4.859 -0.9155 -0.5449 -0.7587 + 88GLY HA2 8865 6.354 3.988 4.719 -1.5031 1.8737 0.5869 + 88GLY C 8866 6.356 4.151 4.861 0.3259 -0.8026 -0.1628 + 88GLY O 8867 6.351 4.267 4.809 0.6173 -0.4312 0.0276 + 89GLY N 8868 6.294 4.135 4.984 -1.2550 0.8043 -0.1240 + 89GLY HN 8869 6.306 4.050 5.035 -1.9065 1.9403 2.0635 + 89GLY CA 8870 6.227 4.244 5.059 0.2793 -0.5218 0.0647 + 89GLY HA1 8871 6.212 4.338 5.007 0.4644 0.3183 1.4516 + 89GLY HA2 8872 6.281 4.276 5.147 -0.8022 0.3784 0.4268 + 89GLY C 8873 6.093 4.215 5.109 -0.0484 0.5222 0.0299 + 89GLY O 8874 6.026 4.306 5.153 0.1078 -0.5795 0.1083 + 90HSD N 8875 6.047 4.088 5.114 -0.0500 0.3641 -0.3400 + 90HSD HN 8876 6.099 4.006 5.088 1.5012 0.0412 3.1113 + 90HSD CA 8877 5.922 4.063 5.170 0.7101 0.1174 -0.3184 + 90HSD HA 8878 5.849 4.129 5.124 0.6490 -0.2974 -0.8380 + 90HSD CB 8879 5.873 3.918 5.120 -0.1601 0.0352 -0.2273 + 90HSD HB1 8880 5.785 3.888 5.180 -0.4071 1.1088 -0.0247 + 90HSD HB2 8881 5.954 3.847 5.145 0.3779 0.4810 -0.6712 + 90HSD ND1 8882 5.959 3.847 4.887 0.2678 -0.5943 0.3536 + 90HSD HD1 8883 6.052 3.826 4.915 -0.0317 0.1299 1.9642 + 90HSD CG 8884 5.869 3.907 4.969 -0.0552 -0.1253 0.1089 + 90HSD CE1 8885 5.908 3.845 4.766 0.3865 -0.5595 -0.2668 + 90HSD HE1 8886 5.970 3.807 4.685 -0.6979 -1.9697 -0.4735 + 90HSD NE2 8887 5.785 3.895 4.757 -0.4224 -0.1794 -0.4218 + 90HSD CD2 8888 5.759 3.923 4.890 0.4225 -0.5713 -0.0202 + 90HSD HD2 8889 5.660 3.956 4.919 0.6041 -0.9507 1.0879 + 90HSD C 8890 5.926 4.072 5.325 0.9752 -0.4248 -0.5593 + 90HSD O 8891 5.834 4.131 5.384 -0.1792 0.9850 -0.5875 + 91ILE N 8892 6.032 4.018 5.385 -0.6051 0.0517 -0.1574 + 91ILE HN 8893 6.095 3.964 5.330 -1.1888 -1.2342 0.4089 + 91ILE CA 8894 6.064 4.016 5.535 0.3408 0.5115 0.2788 + 91ILE HA 8895 6.103 3.917 5.551 -2.0584 -0.6043 -0.2642 + 91ILE CB 8896 6.171 4.117 5.581 0.4820 -0.9367 0.1521 + 91ILE HB 8897 6.180 4.129 5.691 1.9778 1.2551 -0.1482 + 91ILE CG2 8898 6.302 4.055 5.519 -0.0779 0.0143 0.4892 + 91ILE HG21 8899 6.300 4.062 5.408 1.3425 -1.3862 0.3501 + 91ILE HG22 8900 6.306 3.949 5.549 -0.4345 -0.1082 0.1111 + 91ILE HG23 8901 6.392 4.109 5.554 0.6902 -0.5709 -0.5517 + 91ILE CG1 8902 6.146 4.260 5.528 -0.1297 -0.4772 0.1443 + 91ILE HG11 8903 6.057 4.307 5.576 -1.1380 0.1427 -2.1819 + 91ILE HG12 8904 6.136 4.265 5.418 1.5965 -0.5052 -0.0419 + 91ILE CD 8905 6.273 4.342 5.572 0.1328 -0.6040 -0.1984 + 91ILE HD1 8906 6.286 4.328 5.682 -0.5796 -3.0204 -0.3761 + 91ILE HD2 8907 6.250 4.450 5.557 -1.0855 -0.5136 1.8329 + 91ILE HD3 8908 6.369 4.311 5.526 -0.3268 0.3220 -1.8510 + 91ILE C 8909 5.939 4.020 5.627 -0.0054 0.6575 0.9567 + 91ILE O 8910 5.913 4.117 5.698 0.2658 -0.1152 -0.3331 + 92ASN N 8911 5.871 3.907 5.630 0.0731 0.0237 0.3712 + 92ASN HN 8912 5.894 3.820 5.586 -1.3438 -0.3860 0.4019 + 92ASN CA 8913 5.755 3.875 5.715 0.2928 -0.1959 0.2138 + 92ASN HA 8914 5.795 3.846 5.811 -2.1458 -0.2128 1.2897 + 92ASN CB 8915 5.641 3.988 5.740 0.3505 0.3229 -0.0044 + 92ASN HB1 8916 5.642 4.040 5.642 0.7649 -0.1618 -0.2595 + 92ASN HB2 8917 5.693 4.054 5.813 -0.9774 0.6199 0.7046 + 92ASN CG 8918 5.506 3.950 5.796 0.1242 0.5141 0.1311 + 92ASN OD1 8919 5.468 3.838 5.817 -0.4249 0.0400 -0.0531 + 92ASN ND2 8920 5.426 4.052 5.837 -0.1406 0.3245 -0.9444 + 92ASN HD21 8921 5.347 4.026 5.893 -0.2889 -0.4841 -1.5066 + 92ASN HD22 8922 5.458 4.147 5.839 0.1517 0.2168 -0.4474 + 92ASN C 8923 5.691 3.759 5.637 0.1709 0.0120 -0.4239 + 92ASN O 8924 5.658 3.776 5.519 -0.2212 -0.2565 -0.0928 + 93PRO N 8925 5.661 3.653 5.696 0.6424 -0.0090 0.1441 + 93PRO CD 8926 5.732 3.613 5.819 0.9746 -0.5541 0.1198 + 93PRO HD1 8927 5.667 3.638 5.906 -0.4390 -0.4003 -0.9452 + 93PRO HD2 8928 5.835 3.654 5.828 0.7020 0.9325 -2.3986 + 93PRO CA 8929 5.604 3.544 5.631 0.8120 -0.8032 0.0002 + 93PRO HA 8930 5.669 3.530 5.545 1.9524 3.1763 0.0463 + 93PRO CB 8931 5.619 3.432 5.732 0.5250 -0.2837 -0.6029 + 93PRO HB1 8932 5.626 3.338 5.672 -1.0963 1.7563 -4.3739 + 93PRO HB2 8933 5.517 3.426 5.778 -1.1145 -1.2260 -4.0245 + 93PRO CG 8934 5.736 3.460 5.820 -0.6577 0.1413 0.3517 + 93PRO HG1 8935 5.730 3.411 5.920 -2.7081 0.8138 0.5961 + 93PRO HG2 8936 5.831 3.431 5.768 -1.5697 -2.1215 -0.1981 + 93PRO C 8937 5.465 3.561 5.586 -0.1580 -0.2016 0.1533 + 93PRO O 8938 5.424 3.513 5.481 -0.2014 0.0305 0.0874 + 94ILE N 8939 5.382 3.633 5.659 -0.4154 -0.4631 0.0777 + 94ILE HN 8940 5.418 3.683 5.737 -0.5757 1.1418 -0.8254 + 94ILE CA 8941 5.249 3.669 5.610 -1.4424 0.6835 0.4361 + 94ILE HA 8942 5.215 3.571 5.580 1.4953 0.0408 -1.2909 + 94ILE CB 8943 5.176 3.734 5.724 -0.8001 -0.5955 -0.8601 + 94ILE HB 8944 5.229 3.830 5.736 -1.1121 -0.4834 -0.3396 + 94ILE CG2 8945 5.030 3.763 5.692 0.2628 -0.2012 0.4665 + 94ILE HG21 8946 5.017 3.840 5.612 0.8882 1.9912 2.3685 + 94ILE HG22 8947 4.988 3.817 5.779 2.5558 -0.0376 1.5263 + 94ILE HG23 8948 4.979 3.665 5.685 -0.8387 0.2258 1.9950 + 94ILE CG1 8949 5.180 3.657 5.857 -0.3548 0.6492 -0.8189 + 94ILE HG11 8950 5.106 3.712 5.919 -2.1301 -0.8661 -1.4635 + 94ILE HG12 8951 5.280 3.667 5.902 -0.6320 0.6630 -0.2008 + 94ILE CD 8952 5.143 3.507 5.853 -0.0732 -0.2709 -0.1373 + 94ILE HD1 8953 5.224 3.462 5.792 1.1408 0.1924 1.0923 + 94ILE HD2 8954 5.042 3.498 5.806 -0.3949 -2.1451 0.8557 + 94ILE HD3 8955 5.132 3.463 5.954 0.5616 1.4336 0.7101 + 94ILE C 8956 5.247 3.756 5.485 0.1838 0.4856 0.2112 + 94ILE O 8957 5.170 3.724 5.394 -0.4150 -0.7988 0.5216 + 95ILE N 8958 5.340 3.849 5.472 -0.3572 -0.0572 0.6550 + 95ILE HN 8959 5.403 3.871 5.546 0.2411 -0.0105 0.1332 + 95ILE CA 8960 5.356 3.933 5.351 -0.2132 -0.1420 -0.4341 + 95ILE HA 8961 5.262 3.973 5.315 -0.0994 0.5114 -0.0326 + 95ILE CB 8962 5.471 4.041 5.380 0.5315 -0.0060 -0.0878 + 95ILE HB 8963 5.558 3.978 5.411 -0.0353 -0.8090 -0.0912 + 95ILE CG2 8964 5.515 4.116 5.252 -0.0521 -0.0470 0.3050 + 95ILE HG21 8965 5.590 4.193 5.279 -0.3210 -0.5216 2.6143 + 95ILE HG22 8966 5.435 4.167 5.194 -1.9494 0.2904 2.9960 + 95ILE HG23 8967 5.566 4.038 5.192 -0.0823 -0.5887 0.9713 + 95ILE CG1 8968 5.430 4.140 5.482 -0.0789 0.2081 0.3311 + 95ILE HG11 8969 5.510 4.215 5.502 3.1799 -2.7800 -0.4028 + 95ILE HG12 8970 5.407 4.084 5.575 0.5113 -0.7698 -0.0831 + 95ILE CD 8971 5.304 4.226 5.456 0.5315 -0.0583 0.7406 + 95ILE HD1 8972 5.222 4.163 5.416 3.1599 -2.6515 -0.8955 + 95ILE HD2 8973 5.333 4.307 5.385 1.2037 1.6180 2.8149 + 95ILE HD3 8974 5.268 4.271 5.552 0.3366 -1.5203 1.3726 + 95ILE C 8975 5.401 3.851 5.233 -0.4302 0.0884 0.4111 + 95ILE O 8976 5.359 3.860 5.113 0.6242 0.3754 -0.4550 + 96THR N 8977 5.493 3.757 5.260 -0.1604 -0.4168 -0.5079 + 96THR HN 8978 5.520 3.763 5.355 -0.3895 -1.3054 -0.3813 + 96THR CA 8979 5.535 3.653 5.170 -0.4151 -0.5325 -0.0591 + 96THR HA 8980 5.570 3.704 5.081 4.8713 0.8253 2.4408 + 96THR CB 8981 5.656 3.577 5.224 0.1180 0.2886 0.3070 + 96THR HB 8982 5.612 3.518 5.308 -1.4599 1.1974 0.1641 + 96THR OG1 8983 5.754 3.663 5.277 0.6084 -0.8892 -0.4983 + 96THR HG1 8984 5.723 3.704 5.358 -0.9459 -1.6768 -0.6563 + 96THR CG2 8985 5.730 3.484 5.121 -0.4085 -1.0876 0.0561 + 96THR HG21 8986 5.659 3.409 5.080 -1.8003 -1.8497 3.5004 + 96THR HG22 8987 5.819 3.432 5.160 1.7883 0.3069 -2.7000 + 96THR HG23 8988 5.769 3.541 5.033 -0.8861 -0.7082 0.0781 + 96THR C 8989 5.429 3.548 5.124 -0.2134 0.4306 0.6557 + 96THR O 8990 5.423 3.510 5.007 0.2726 -0.6321 -0.7226 + 97PHE N 8991 5.337 3.505 5.217 -0.7862 0.0997 0.4122 + 97PHE HN 8992 5.351 3.521 5.314 -0.1678 0.9227 0.2027 + 97PHE CA 8993 5.216 3.436 5.185 -0.1744 -0.2163 0.0835 + 97PHE HA 8994 5.243 3.358 5.115 -0.1679 1.0001 -1.2882 + 97PHE CB 8995 5.163 3.374 5.317 0.7672 0.1248 -0.7654 + 97PHE HB1 8996 5.136 3.455 5.388 0.2218 -0.1924 -0.6027 + 97PHE HB2 8997 5.239 3.310 5.366 0.2259 -1.6383 -2.1087 + 97PHE CG 8998 5.037 3.296 5.287 0.1763 0.6634 0.4923 + 97PHE CD1 8999 4.919 3.323 5.365 0.2183 -0.0785 0.0046 + 97PHE HD1 9000 4.920 3.405 5.435 0.8737 -0.7356 0.7876 + 97PHE CE1 9001 4.810 3.240 5.361 0.3223 0.0414 -0.3698 + 97PHE HE1 9002 4.726 3.253 5.428 0.0148 0.8711 -0.9006 + 97PHE CZ 9003 4.808 3.133 5.274 -0.5176 0.0855 0.1619 + 97PHE HZ 9004 4.723 3.068 5.267 0.9739 -1.7863 -2.3766 + 97PHE CD2 9005 5.030 3.187 5.192 -0.0297 -0.3187 -0.8135 + 97PHE HD2 9006 5.120 3.165 5.137 1.7951 0.3753 1.7125 + 97PHE CE2 9007 4.917 3.106 5.186 0.0744 -0.2589 -0.7530 + 97PHE HE2 9008 4.914 3.022 5.119 1.0937 0.6288 -1.9792 + 97PHE C 9009 5.116 3.521 5.103 -0.5180 -1.1999 0.1453 + 97PHE O 9010 5.059 3.480 4.998 -0.0187 -0.1846 0.4279 + 98ALA N 9011 5.093 3.646 5.136 0.2508 0.4327 -0.2424 + 98ALA HN 9012 5.138 3.678 5.219 2.8239 -0.1343 -1.3131 + 98ALA CA 9013 5.002 3.739 5.067 -0.7422 0.0096 0.3304 + 98ALA HA 9014 4.903 3.694 5.062 -1.4996 1.3637 2.0226 + 98ALA CB 9015 4.988 3.869 5.146 0.6584 -1.1096 -0.2212 + 98ALA HB1 9016 5.083 3.926 5.134 -0.3594 1.0403 1.3204 + 98ALA HB2 9017 4.980 3.850 5.255 -2.1819 -0.3812 -0.2303 + 98ALA HB3 9018 4.896 3.929 5.130 1.4903 0.3060 0.1524 + 98ALA C 9019 5.047 3.763 4.923 -0.4298 0.6981 -1.1353 + 98ALA O 9020 4.963 3.780 4.837 0.6041 0.3035 0.2444 + 99ALA N 9021 5.182 3.775 4.902 0.0947 0.0064 -0.3665 + 99ALA HN 9022 5.247 3.765 4.976 -2.5991 -3.7618 1.8819 + 99ALA CA 9023 5.246 3.792 4.774 -0.0153 0.1016 -0.4115 + 99ALA HA 9024 5.209 3.888 4.740 1.4714 0.4031 -1.2641 + 99ALA CB 9025 5.401 3.789 4.798 -0.2500 -0.1961 -0.8628 + 99ALA HB1 9026 5.436 3.693 4.842 -0.4995 0.4025 0.7055 + 99ALA HB2 9027 5.422 3.872 4.869 -1.4108 -1.6724 1.3178 + 99ALA HB3 9028 5.458 3.818 4.707 -1.3347 1.0180 -1.1923 + 99ALA C 9029 5.212 3.685 4.672 0.2627 -0.1557 0.8381 + 99ALA O 9030 5.192 3.719 4.556 0.2966 -0.4506 -0.0642 + 100PHE N 9031 5.210 3.555 4.714 -0.1092 0.1700 0.5688 + 100PHE HN 9032 5.223 3.538 4.812 -1.4496 -1.9915 0.4490 + 100PHE CA 9033 5.171 3.442 4.636 -0.5066 -0.1616 0.1664 + 100PHE HA 9034 5.233 3.437 4.547 -1.5750 -0.6851 -0.5728 + 100PHE CB 9035 5.193 3.301 4.713 -0.3665 -0.2644 -0.0756 + 100PHE HB1 9036 5.162 3.314 4.819 -2.2268 0.3134 -0.6529 + 100PHE HB2 9037 5.302 3.282 4.710 -0.5579 -1.3579 -0.5709 + 100PHE CG 9038 5.118 3.185 4.652 -0.5008 -0.0669 -0.9186 + 100PHE CD1 9039 5.189 3.094 4.564 0.5301 0.2160 -0.9497 + 100PHE HD1 9040 5.294 3.110 4.544 0.5500 0.5386 -0.5920 + 100PHE CE1 9041 5.123 2.973 4.529 0.0771 -0.4887 0.6491 + 100PHE HE1 9042 5.178 2.900 4.471 0.7810 -0.4729 1.2874 + 100PHE CZ 9043 5.000 2.939 4.583 -1.2713 -0.1881 0.5820 + 100PHE HZ 9044 4.945 2.853 4.547 -0.7316 -0.9324 1.4557 + 100PHE CD2 9045 5.003 3.138 4.718 0.1048 0.4183 -0.4819 + 100PHE HD2 9046 4.969 3.196 4.803 -0.0672 0.0237 -0.2814 + 100PHE CE2 9047 4.944 3.020 4.678 -0.0163 -0.4269 0.2450 + 100PHE HE2 9048 4.859 2.980 4.731 1.8023 -4.1354 0.6724 + 100PHE C 9049 5.025 3.465 4.593 0.0763 0.0807 -0.2053 + 100PHE O 9050 4.987 3.449 4.476 0.1267 -0.2562 0.0908 + 101LEU N 9051 4.933 3.503 4.681 0.0270 -0.0694 0.5170 + 101LEU HN 9052 4.948 3.511 4.779 -4.7963 1.0789 1.4307 + 101LEU CA 9053 4.786 3.514 4.662 0.3750 -0.4430 -0.2389 + 101LEU HA 9054 4.753 3.434 4.598 -1.3867 -0.3832 0.5255 + 101LEU CB 9055 4.712 3.524 4.794 0.0278 -0.4353 0.5063 + 101LEU HB1 9056 4.604 3.544 4.779 0.3738 0.3362 -1.1556 + 101LEU HB2 9057 4.758 3.614 4.841 -1.1622 0.2700 0.3629 + 101LEU CG 9058 4.714 3.401 4.886 0.1269 0.0210 0.1690 + 101LEU HG 9059 4.809 3.343 4.880 -0.5272 -1.1027 0.3550 + 101LEU CD1 9060 4.705 3.439 5.034 -0.2864 0.1531 -0.0992 + 101LEU HD11 9061 4.798 3.495 5.059 0.3697 0.2076 -2.4767 + 101LEU HD12 9062 4.704 3.345 5.094 -0.4522 0.7016 0.7705 + 101LEU HD13 9063 4.619 3.505 5.057 -1.0824 -0.5666 -0.9292 + 101LEU CD2 9064 4.604 3.294 4.849 0.2460 -0.0363 -0.5016 + 101LEU HD21 9065 4.589 3.223 4.934 -1.2228 1.3195 0.4295 + 101LEU HD22 9066 4.635 3.234 4.761 0.0606 0.5730 -0.9826 + 101LEU HD23 9067 4.505 3.345 4.844 0.3719 0.5952 2.0802 + 101LEU C 9068 4.744 3.638 4.586 -0.5918 0.7440 0.3599 + 101LEU O 9069 4.634 3.645 4.530 -0.3342 0.3374 -0.5002 + 102THR N 9070 4.835 3.739 4.563 -0.2428 0.4534 -0.3296 + 102THR HN 9071 4.923 3.732 4.611 -0.2561 -0.7934 -0.4450 + 102THR CA 9072 4.817 3.845 4.469 0.2682 -1.1774 0.1965 + 102THR HA 9073 4.715 3.859 4.435 0.3421 -1.5621 -0.1925 + 102THR CB 9074 4.868 3.965 4.542 0.0229 -0.1458 0.0064 + 102THR HB 9075 4.863 4.060 4.485 -0.0975 -0.8970 -1.2685 + 102THR OG1 9076 5.003 3.959 4.591 0.1208 -0.0126 -0.2057 + 102THR HG1 9077 4.995 3.901 4.667 0.3984 -1.6050 -1.3637 + 102THR CG2 9078 4.779 3.995 4.668 -0.3014 0.3137 0.5098 + 102THR HG21 9079 4.793 4.098 4.709 0.0772 1.3677 -2.0470 + 102THR HG22 9080 4.797 3.915 4.743 -1.2232 -0.3767 0.0187 + 102THR HG23 9081 4.674 3.979 4.637 0.3583 0.0121 -1.7041 + 102THR C 9082 4.913 3.822 4.351 0.0540 -0.4804 0.8834 + 102THR O 9083 4.932 3.913 4.275 -0.2335 -0.0212 -0.3018 + 103GLY N 9084 4.965 3.703 4.325 0.9460 -0.0802 0.0514 + 103GLY HN 9085 4.963 3.621 4.382 -0.6390 -0.4483 -0.4731 + 103GLY CA 9086 5.002 3.660 4.194 -0.3264 -0.4906 0.2960 + 103GLY HA1 9087 4.936 3.709 4.124 -0.3947 2.8594 2.4777 + 103GLY HA2 9088 4.984 3.553 4.200 -2.2862 -0.2587 -0.6819 + 103GLY C 9089 5.144 3.685 4.137 0.1104 0.2813 0.3045 + 103GLY O 9090 5.160 3.705 4.016 -0.3342 -0.0883 -0.3175 + 104LEU N 9091 5.237 3.703 4.231 -0.5270 0.1407 0.2589 + 104LEU HN 9092 5.204 3.682 4.322 -2.0243 -1.1125 -0.5373 + 104LEU CA 9093 5.372 3.752 4.214 -0.7832 0.4509 0.4747 + 104LEU HA 9094 5.383 3.798 4.117 0.2411 -2.2753 -0.7867 + 104LEU CB 9095 5.408 3.848 4.330 -0.1579 -0.4207 0.4689 + 104LEU HB1 9096 5.511 3.890 4.322 -0.2959 0.3420 2.2895 + 104LEU HB2 9097 5.399 3.807 4.433 -3.0504 -0.6065 0.2349 + 104LEU CG 9098 5.314 3.971 4.340 0.3852 0.3456 0.0945 + 104LEU HG 9099 5.211 3.931 4.352 0.2664 -0.6753 -3.3240 + 104LEU CD1 9100 5.353 4.057 4.463 0.0718 -1.0275 -0.2537 + 104LEU HD11 9101 5.440 4.118 4.432 -1.2139 0.5539 -0.9144 + 104LEU HD12 9102 5.370 3.996 4.554 0.4307 -0.3879 0.1119 + 104LEU HD13 9103 5.271 4.129 4.484 2.1521 1.1510 0.8358 + 104LEU CD2 9104 5.308 4.047 4.204 0.6552 0.5896 -0.1303 + 104LEU HD21 9105 5.271 4.150 4.220 -2.6561 -0.4214 -0.4699 + 104LEU HD22 9106 5.242 3.983 4.143 0.9755 -0.3770 0.5105 + 104LEU HD23 9107 5.408 4.056 4.156 -0.5897 0.6445 -2.8887 + 104LEU C 9108 5.473 3.645 4.224 0.2416 -0.9994 0.0594 + 104LEU O 9109 5.572 3.652 4.152 0.2122 -0.0274 0.8382 + 105ILE N 9110 5.451 3.544 4.313 0.3710 -0.0752 0.0385 + 105ILE HN 9111 5.372 3.541 4.374 -1.3871 2.1436 -1.9189 + 105ILE CA 9112 5.554 3.450 4.336 0.1483 -0.5392 0.2280 + 105ILE HA 9113 5.621 3.449 4.252 -0.2782 -1.3384 -0.1127 + 105ILE CB 9114 5.641 3.486 4.456 -0.2117 -0.1943 0.2353 + 105ILE HB 9115 5.708 3.397 4.468 -1.4615 -1.3298 -0.9073 + 105ILE CG2 9116 5.745 3.589 4.425 -0.2514 -0.3724 -0.5203 + 105ILE HG21 9117 5.808 3.555 4.340 -0.2093 1.0203 -1.0802 + 105ILE HG22 9118 5.812 3.621 4.508 0.3388 -3.1103 0.1429 + 105ILE HG23 9119 5.703 3.682 4.382 -3.2245 -1.4397 -0.1517 + 105ILE CG1 9120 5.551 3.501 4.580 0.3753 0.4525 0.1530 + 105ILE HG11 9121 5.483 3.413 4.574 2.2012 -1.0045 -0.4190 + 105ILE HG12 9122 5.480 3.584 4.566 0.6931 0.4706 -1.6164 + 105ILE CD 9123 5.620 3.504 4.716 0.2839 0.2969 -0.3000 + 105ILE HD1 9124 5.686 3.415 4.715 -0.8067 -0.6163 1.9003 + 105ILE HD2 9125 5.538 3.502 4.791 -0.3656 1.5736 -0.9309 + 105ILE HD3 9126 5.676 3.598 4.736 -0.8043 0.5185 1.9859 + 105ILE C 9127 5.500 3.312 4.344 0.1004 -0.2056 -0.1955 + 105ILE O 9128 5.392 3.286 4.389 0.0203 0.1382 0.1679 + 106SER N 9129 5.569 3.210 4.280 -0.0649 0.0052 -0.0151 + 106SER HN 9130 5.650 3.217 4.222 0.9304 -2.5961 0.9069 + 106SER CA 9131 5.534 3.066 4.301 -0.1259 -0.6024 -0.1195 + 106SER HA 9132 5.435 3.054 4.261 0.0028 -0.7808 -0.3838 + 106SER CB 9133 5.609 2.969 4.208 0.2772 -0.7554 0.3474 + 106SER HB1 9134 5.589 3.017 4.110 1.3585 -0.2499 0.3523 + 106SER HB2 9135 5.574 2.863 4.206 -0.9559 -0.3705 -2.2752 + 106SER OG 9136 5.753 2.975 4.227 0.3260 -0.1788 -0.1097 + 106SER HG1 9137 5.784 2.969 4.136 -1.4385 -1.0075 -0.7073 + 106SER C 9138 5.547 3.017 4.438 -1.3934 0.0879 -0.4333 + 106SER O 9139 5.628 3.065 4.517 -0.1699 0.3406 0.0948 + 107LEU N 9140 5.469 2.909 4.476 0.1036 0.4656 0.5357 + 107LEU HN 9141 5.397 2.878 4.415 1.2258 0.7454 -0.9965 + 107LEU CA 9142 5.472 2.832 4.596 0.0139 -0.2525 -0.2127 + 107LEU HA 9143 5.441 2.893 4.680 -1.0311 -1.2552 0.1590 + 107LEU CB 9144 5.373 2.717 4.596 -0.6697 0.3876 -0.5430 + 107LEU HB1 9145 5.385 2.645 4.512 -1.0202 -1.4229 0.8765 + 107LEU HB2 9146 5.269 2.754 4.597 -1.9262 -2.5058 3.2310 + 107LEU CG 9147 5.365 2.633 4.736 0.4128 0.3038 -0.5336 + 107LEU HG 9148 5.465 2.616 4.782 -0.9139 -0.0412 2.4328 + 107LEU CD1 9149 5.272 2.712 4.834 0.4595 0.2049 0.1977 + 107LEU HD11 9150 5.167 2.715 4.797 0.1176 -1.4419 0.9532 + 107LEU HD12 9151 5.315 2.814 4.846 -0.6924 0.6956 0.2738 + 107LEU HD13 9152 5.282 2.672 4.938 2.1189 -1.2011 -0.4603 + 107LEU CD2 9153 5.297 2.496 4.703 0.1353 -0.3812 0.0268 + 107LEU HD21 9154 5.368 2.444 4.634 0.4968 0.8119 -0.5300 + 107LEU HD22 9155 5.207 2.517 4.641 -1.3429 -2.5955 1.2841 + 107LEU HD23 9156 5.276 2.440 4.797 0.5733 -0.3383 0.1521 + 107LEU C 9157 5.610 2.785 4.630 -0.2512 0.0310 0.3071 + 107LEU O 9158 5.650 2.794 4.744 0.3622 0.3627 0.0167 + 108SER N 9159 5.698 2.735 4.536 0.2912 -0.0166 -0.5459 + 108SER HN 9160 5.666 2.718 4.443 -2.0226 -1.9408 0.4784 + 108SER CA 9161 5.840 2.696 4.572 -0.1651 -0.3171 0.5287 + 108SER HA 9162 5.830 2.642 4.665 -1.4197 -1.3795 -0.1885 + 108SER CB 9163 5.916 2.613 4.458 0.3884 0.9098 0.5630 + 108SER HB1 9164 5.858 2.519 4.451 -0.5732 1.3367 2.2206 + 108SER HB2 9165 6.013 2.590 4.508 0.1714 1.4083 1.2388 + 108SER OG 9166 5.923 2.684 4.332 0.0328 0.0061 0.2339 + 108SER HG1 9167 5.841 2.735 4.323 0.8256 1.0934 -1.3571 + 108SER C 9168 5.928 2.813 4.615 -0.0533 0.4384 -0.1542 + 108SER O 9169 6.013 2.797 4.701 0.0370 0.3566 -0.2022 + 109LYS N 9170 5.915 2.930 4.545 -0.2221 0.2081 0.4957 + 109LYS HN 9171 5.854 2.934 4.466 0.4295 0.9783 0.0178 + 109LYS CA 9172 5.971 3.057 4.590 -0.8653 -0.2147 -0.4440 + 109LYS HA 9173 6.079 3.054 4.588 -0.8995 -2.1536 -1.7118 + 109LYS CB 9174 5.944 3.171 4.485 -0.3871 0.1019 -0.1574 + 109LYS HB1 9175 5.986 3.263 4.531 -2.8959 2.2797 -1.9174 + 109LYS HB2 9176 5.834 3.185 4.479 -0.4829 -0.6405 -0.1875 + 109LYS CG 9177 6.015 3.142 4.351 0.1109 0.0557 -0.2157 + 109LYS HG1 9178 5.993 3.038 4.319 -0.5105 0.3213 -0.6809 + 109LYS HG2 9179 6.123 3.151 4.377 -0.5436 1.9871 2.2025 + 109LYS CD 9180 5.988 3.246 4.243 0.6050 -0.7290 0.5072 + 109LYS HD1 9181 6.026 3.343 4.283 -0.2744 0.1911 -0.8315 + 109LYS HD2 9182 5.879 3.265 4.237 0.6914 -0.4913 -0.3600 + 109LYS CE 9183 6.050 3.199 4.115 0.0437 -0.1712 0.7941 + 109LYS HE1 9184 6.024 3.093 4.096 -0.2003 0.1508 -0.8177 + 109LYS HE2 9185 6.161 3.205 4.112 0.0286 -0.2389 -0.6696 + 109LYS NZ 9186 5.985 3.272 4.011 -0.0700 0.0148 0.1977 + 109LYS HZ1 9187 6.004 3.234 3.916 -1.0882 -2.4743 0.9132 + 109LYS HZ2 9188 6.008 3.373 4.016 -3.1686 0.7281 2.3926 + 109LYS HZ3 9189 5.881 3.267 4.013 -0.0627 -0.9594 -0.6616 + 109LYS C 9190 5.917 3.107 4.724 0.4792 -0.1239 -0.3458 + 109LYS O 9191 5.997 3.155 4.807 0.2552 0.4500 0.3221 + 110THR N 9192 5.783 3.098 4.756 -0.4687 -1.0590 0.7817 + 110THR HN 9193 5.729 3.065 4.678 0.3871 0.0754 -0.3372 + 110THR CA 9194 5.716 3.129 4.871 0.3851 0.2265 0.2481 + 110THR HA 9195 5.737 3.234 4.886 -0.8382 0.4110 0.8335 + 110THR CB 9196 5.568 3.103 4.866 -0.0939 -0.1333 0.0476 + 110THR HB 9197 5.543 3.000 4.834 0.4102 0.7181 -3.4873 + 110THR OG1 9198 5.511 3.179 4.760 0.0596 0.6214 0.2427 + 110THR HG1 9199 5.538 3.143 4.675 -0.6254 1.5150 -0.3730 + 110THR CG2 9200 5.493 3.149 4.993 0.1094 -0.2497 0.1109 + 110THR HG21 9201 5.387 3.121 4.980 0.0422 -0.2644 0.6765 + 110THR HG22 9202 5.493 3.258 5.012 3.7930 -0.2488 0.9130 + 110THR HG23 9203 5.524 3.104 5.090 -1.3029 -0.6122 0.4033 + 110THR C 9204 5.767 3.042 4.987 0.2228 0.0225 -0.6205 + 110THR O 9205 5.799 3.096 5.088 0.4475 0.6936 -0.2917 + 111PHE N 9206 5.791 2.909 4.960 0.5000 0.4246 -0.1399 + 111PHE HN 9207 5.758 2.869 4.875 -0.4204 1.7815 -0.4549 + 111PHE CA 9208 5.862 2.828 5.061 0.1138 -0.6412 -0.6377 + 111PHE HA 9209 5.814 2.844 5.156 2.0506 -1.4018 0.5197 + 111PHE CB 9210 5.853 2.676 5.026 -0.0752 -0.4393 -0.6260 + 111PHE HB1 9211 5.924 2.645 4.947 1.3487 0.4160 0.2522 + 111PHE HB2 9212 5.750 2.658 4.989 -0.2034 -0.4052 -0.2946 + 111PHE CG 9213 5.887 2.589 5.145 0.3643 0.0674 0.2945 + 111PHE CD1 9214 5.795 2.579 5.250 0.3739 -0.1294 -0.8028 + 111PHE HD1 9215 5.707 2.640 5.239 -1.3127 -2.4319 -0.7382 + 111PHE CE1 9216 5.826 2.498 5.368 -0.3615 -0.3408 0.5076 + 111PHE HE1 9217 5.756 2.498 5.451 0.0608 3.3334 1.0518 + 111PHE CZ 9218 5.950 2.431 5.366 -0.3122 0.9883 -0.2661 + 111PHE HZ 9219 5.990 2.378 5.451 -0.2703 -0.1760 -0.9834 + 111PHE CD2 9220 6.016 2.527 5.149 0.4976 0.6979 -0.0560 + 111PHE HD2 9221 6.076 2.537 5.060 1.0833 -2.7907 -0.1965 + 111PHE CE2 9222 6.035 2.442 5.260 -0.2314 -0.5409 -0.5459 + 111PHE HE2 9223 6.129 2.388 5.265 -0.3209 -0.6365 0.2287 + 111PHE C 9224 6.004 2.859 5.091 0.1742 -0.2452 0.1789 + 111PHE O 9225 6.041 2.871 5.209 -0.2109 0.1445 0.3008 + 112ILE N 9226 6.089 2.872 4.990 -0.1064 0.2073 0.4250 + 112ILE HN 9227 6.051 2.854 4.900 0.9110 0.9280 -0.1734 + 112ILE CA 9228 6.232 2.912 4.999 -0.0969 0.6102 -0.2053 + 112ILE HA 9229 6.271 2.835 5.064 0.6781 0.0005 -1.3505 + 112ILE CB 9230 6.314 2.892 4.871 -0.2114 0.1081 -0.0641 + 112ILE HB 9231 6.288 2.795 4.822 0.3164 0.7786 -1.7574 + 112ILE CG2 9232 6.305 3.014 4.776 -0.1526 0.4436 0.2605 + 112ILE HG21 9233 6.202 3.048 4.754 -0.2268 0.1004 0.0708 + 112ILE HG22 9234 6.357 2.977 4.685 -0.2552 0.9740 -0.0156 + 112ILE HG23 9235 6.364 3.102 4.809 1.8640 -0.1163 -1.5964 + 112ILE CG1 9236 6.461 2.872 4.903 -0.0328 -0.1457 -0.1480 + 112ILE HG11 9237 6.497 2.967 4.950 -2.6623 0.1720 1.4114 + 112ILE HG12 9238 6.512 2.857 4.806 -0.7016 -4.8846 0.0094 + 112ILE CD 9239 6.502 2.747 4.983 -0.1574 0.0188 -0.5063 + 112ILE HD1 9240 6.472 2.656 4.926 -0.5100 0.3099 -0.7890 + 112ILE HD2 9241 6.461 2.745 5.086 2.6685 -3.8540 0.7560 + 112ILE HD3 9242 6.610 2.745 5.008 -0.0224 -1.3088 -1.0941 + 112ILE C 9243 6.243 3.044 5.071 0.9597 0.1560 -0.1649 + 112ILE O 9244 6.324 3.062 5.162 -0.7930 0.0096 -0.3985 + 113TYR N 9245 6.160 3.146 5.035 0.0598 -0.7065 0.4909 + 113TYR HN 9246 6.099 3.134 4.957 -2.9915 2.1790 2.1762 + 113TYR CA 9247 6.173 3.280 5.094 0.0592 -0.2951 -0.0772 + 113TYR HA 9248 6.278 3.306 5.104 -0.2436 0.3566 1.7274 + 113TYR CB 9249 6.100 3.394 5.009 -0.8929 -0.3519 -0.1736 + 113TYR HB1 9250 6.118 3.489 5.063 0.2569 -0.9768 0.5913 + 113TYR HB2 9251 5.993 3.382 4.981 -0.4209 -0.4247 -2.1275 + 113TYR CG 9252 6.155 3.414 4.873 -0.6054 0.9421 0.0885 + 113TYR CD1 9253 6.285 3.369 4.833 -0.1481 -0.0113 -0.0031 + 113TYR HD1 9254 6.356 3.337 4.908 -1.0130 -0.0813 0.8143 + 113TYR CE1 9255 6.329 3.385 4.700 0.8434 0.3532 -0.4009 + 113TYR HE1 9256 6.428 3.355 4.668 1.9002 1.6690 1.4330 + 113TYR CZ 9257 6.247 3.452 4.605 -0.1068 0.1502 -0.7509 + 113TYR OH 9258 6.287 3.460 4.468 -0.2074 0.2813 0.1253 + 113TYR HH 9259 6.222 3.515 4.424 0.5036 -0.5661 -2.1430 + 113TYR CD2 9260 6.075 3.483 4.778 0.3743 0.0052 0.6204 + 113TYR HD2 9261 5.976 3.515 4.807 -0.4500 -1.8027 -0.0767 + 113TYR CE2 9262 6.122 3.490 4.647 0.9024 0.0689 -0.3057 + 113TYR HE2 9263 6.044 3.525 4.581 1.5108 1.9745 -0.0663 + 113TYR C 9264 6.119 3.267 5.236 -0.2194 -0.1252 0.2148 + 113TYR O 9265 6.191 3.304 5.328 0.6628 0.4822 0.1092 + 114ILE N 9266 6.007 3.197 5.274 0.1069 -0.8908 0.3639 + 114ILE HN 9267 5.949 3.150 5.208 1.7620 -0.2087 -1.6990 + 114ILE CA 9268 5.975 3.178 5.416 -0.3056 1.0633 -0.3307 + 114ILE HA 9269 5.975 3.275 5.462 1.1662 1.0024 -0.1352 + 114ILE CB 9270 5.831 3.128 5.435 -0.0194 -0.5174 -0.2336 + 114ILE HB 9271 5.824 3.036 5.373 -1.4541 -1.0955 0.7372 + 114ILE CG2 9272 5.799 3.086 5.581 0.6464 -0.2377 0.4323 + 114ILE HG21 9273 5.858 2.995 5.606 -0.2356 -1.5110 -1.7782 + 114ILE HG22 9274 5.692 3.071 5.605 -0.1832 3.1030 -0.6933 + 114ILE HG23 9275 5.828 3.169 5.648 2.2006 -0.0015 -0.4947 + 114ILE CG1 9276 5.728 3.229 5.378 -0.9415 -0.4401 -0.5548 + 114ILE HG11 9277 5.764 3.257 5.277 0.8132 0.6795 0.3286 + 114ILE HG12 9278 5.729 3.318 5.444 -0.7082 -1.7656 1.3504 + 114ILE CD 9279 5.586 3.175 5.374 0.4230 -0.0065 -0.4895 + 114ILE HD1 9280 5.522 3.223 5.297 2.4871 1.3843 -1.4124 + 114ILE HD2 9281 5.539 3.189 5.474 1.3708 1.5311 -0.2335 + 114ILE HD3 9282 5.589 3.066 5.353 0.6038 -0.5449 1.9812 + 114ILE C 9283 6.078 3.102 5.498 0.0721 -0.3630 -0.7201 + 114ILE O 9284 6.111 3.141 5.610 0.1646 0.3743 0.3200 + 115LEU N 9285 6.133 3.000 5.443 -0.1101 -0.3735 -0.0513 + 115LEU HN 9286 6.099 2.969 5.354 -1.4264 -3.2805 1.3275 + 115LEU CA 9287 6.240 2.927 5.499 0.2405 -0.3211 -0.1820 + 115LEU HA 9288 6.221 2.889 5.599 -0.5624 -0.4780 -0.3875 + 115LEU CB 9289 6.256 2.792 5.424 0.2040 0.1039 0.1776 + 115LEU HB1 9290 6.249 2.829 5.319 0.9594 0.4782 0.2536 + 115LEU HB2 9291 6.171 2.722 5.438 0.1372 0.2269 0.3835 + 115LEU CG 9292 6.389 2.709 5.459 0.6339 0.0729 -0.2786 + 115LEU HG 9293 6.482 2.770 5.467 1.4759 -1.3325 1.1245 + 115LEU CD1 9294 6.363 2.642 5.597 -0.7247 -0.0482 -0.2452 + 115LEU HD11 9295 6.346 2.721 5.674 0.4970 0.1305 -0.1435 + 115LEU HD12 9296 6.445 2.578 5.637 -1.7382 -1.1840 0.0655 + 115LEU HD13 9297 6.271 2.580 5.594 0.2245 -1.4756 -0.8633 + 115LEU CD2 9298 6.405 2.582 5.367 -0.5107 -0.8942 0.5255 + 115LEU HD21 9299 6.412 2.621 5.264 -0.1146 2.2060 1.6366 + 115LEU HD22 9300 6.316 2.516 5.372 -0.2544 -1.4534 -1.5363 + 115LEU HD23 9301 6.495 2.523 5.395 0.6354 1.0727 1.1202 + 115LEU C 9302 6.373 3.009 5.522 -0.2056 0.8647 -0.1858 + 115LEU O 9303 6.436 2.989 5.626 0.0521 -0.5432 0.0862 + 116ALA N 9304 6.411 3.101 5.436 0.3438 -0.1181 -0.1455 + 116ALA HN 9305 6.364 3.111 5.348 -0.3676 3.0930 0.4827 + 116ALA CA 9306 6.521 3.189 5.448 0.1841 -0.0573 -0.2312 + 116ALA HA 9307 6.606 3.124 5.461 0.5802 0.8098 1.8702 + 116ALA CB 9308 6.531 3.267 5.306 0.4674 0.0206 -0.3703 + 116ALA HB1 9309 6.435 3.316 5.281 -0.6434 -1.3230 1.0658 + 116ALA HB2 9310 6.537 3.184 5.232 1.0735 -0.3836 0.1191 + 116ALA HB3 9311 6.619 3.333 5.290 -0.2641 1.0098 -0.3835 + 116ALA C 9312 6.499 3.282 5.571 0.0704 0.5642 -0.7069 + 116ALA O 9313 6.581 3.304 5.658 -0.4529 0.7468 0.0171 + 117GLN N 9314 6.381 3.343 5.585 -0.3238 -0.4203 -0.6176 + 117GLN HN 9315 6.319 3.322 5.510 -1.7182 0.0290 0.3687 + 117GLN CA 9316 6.335 3.419 5.707 0.1654 -0.4045 -0.0919 + 117GLN HA 9317 6.397 3.505 5.726 -1.7365 0.5106 2.5107 + 117GLN CB 9318 6.198 3.485 5.676 -0.0775 -0.2422 -0.1081 + 117GLN HB1 9319 6.184 3.564 5.753 -1.3649 -0.8182 0.2697 + 117GLN HB2 9320 6.111 3.417 5.674 -1.1524 1.1078 -1.5867 + 117GLN CG 9321 6.190 3.560 5.544 0.2862 0.2865 -0.5144 + 117GLN HG1 9322 6.198 3.489 5.458 -2.7387 -3.4011 1.8904 + 117GLN HG2 9323 6.271 3.636 5.544 -0.4265 1.1417 1.8750 + 117GLN CD 9324 6.056 3.628 5.523 -0.1405 -0.3175 0.1431 + 117GLN OE1 9325 5.964 3.602 5.599 0.0082 0.4165 -0.2280 + 117GLN NE2 9326 6.043 3.715 5.418 -0.5445 0.3814 0.3147 + 117GLN HE21 9327 6.125 3.733 5.364 0.9821 -0.5418 2.2162 + 117GLN HE22 9328 5.956 3.756 5.388 -0.2953 -0.1368 -1.2373 + 117GLN C 9329 6.332 3.344 5.844 -0.0194 1.3016 0.1540 + 117GLN O 9330 6.388 3.392 5.937 -0.1020 0.3907 -0.7931 + 118CYS N 9331 6.280 3.219 5.850 0.1524 -0.7739 -0.0777 + 118CYS HN 9332 6.230 3.183 5.772 -2.8091 2.1137 0.2593 + 118CYS CA 9333 6.276 3.139 5.969 0.2863 -0.1625 0.7877 + 118CYS HA 9334 6.220 3.197 6.041 -1.9112 -0.4415 -0.6130 + 118CYS CB 9335 6.197 3.004 5.952 -0.7518 -0.4830 -0.0584 + 118CYS HB1 9336 6.199 2.959 6.053 -2.6495 1.2974 0.8553 + 118CYS HB2 9337 6.239 2.942 5.871 0.2659 -0.5944 0.5471 + 118CYS SG 9338 6.019 3.048 5.917 0.3601 -0.0337 0.4006 + 118CYS HG1 9339 6.036 3.118 5.805 1.5665 2.0513 1.8254 + 118CYS C 9340 6.418 3.104 6.019 0.1825 -0.0466 -0.1496 + 118CYS O 9341 6.455 3.120 6.135 0.0068 -0.1732 -0.1743 + 119VAL N 9342 6.500 3.063 5.925 -0.0225 -0.5192 0.1955 + 119VAL HN 9343 6.464 3.044 5.835 -1.0674 -2.7971 1.0146 + 119VAL CA 9344 6.643 3.032 5.953 -0.0324 -0.0274 -0.3688 + 119VAL HA 9345 6.648 2.966 6.039 -4.3750 -0.3964 -0.2164 + 119VAL CB 9346 6.709 2.944 5.852 0.6216 -0.2945 0.2524 + 119VAL HB 9347 6.689 2.983 5.750 0.7780 0.0341 0.3455 + 119VAL CG1 9348 6.866 2.935 5.863 0.3713 -0.2538 0.8894 + 119VAL HG11 9349 6.902 2.895 5.960 1.0795 1.3632 1.3288 + 119VAL HG12 9350 6.907 3.033 5.833 -1.5722 1.1248 2.5083 + 119VAL HG13 9351 6.902 2.859 5.790 -0.7100 1.6669 -1.8341 + 119VAL CG2 9352 6.645 2.806 5.869 0.4916 0.0525 0.7264 + 119VAL HG21 9353 6.535 2.813 5.857 0.7623 0.1796 -2.3671 + 119VAL HG22 9354 6.688 2.746 5.953 0.5189 -1.2936 -0.2212 + 119VAL HG23 9355 6.670 2.741 5.782 0.8862 -3.1919 3.0646 + 119VAL C 9356 6.724 3.151 5.988 0.5444 0.0731 -0.6018 + 119VAL O 9357 6.801 3.159 6.089 -0.3866 0.4454 0.0805 + 120GLY N 9358 6.704 3.256 5.910 0.1181 -0.1359 -0.6743 + 120GLY HN 9359 6.647 3.246 5.829 0.2634 -1.5048 -0.6220 + 120GLY CA 9360 6.752 3.388 5.949 0.2802 -0.6166 -0.6291 + 120GLY HA1 9361 6.701 3.462 5.888 -2.4052 0.7286 2.8952 + 120GLY HA2 9362 6.858 3.383 5.930 0.3923 -0.1941 -0.1312 + 120GLY C 9363 6.723 3.439 6.086 -0.0126 0.5282 -0.6036 + 120GLY O 9364 6.814 3.498 6.145 -0.0655 -0.2243 -0.2222 + 121ALA N 9365 6.600 3.425 6.135 0.1144 0.6708 -0.2925 + 121ALA HN 9366 6.532 3.382 6.076 0.2333 -0.0534 0.0935 + 121ALA CA 9367 6.567 3.457 6.269 0.4086 -0.1971 0.1894 + 121ALA HA 9368 6.568 3.563 6.291 -4.2294 0.5542 -1.9383 + 121ALA CB 9369 6.413 3.430 6.279 -0.2750 0.0464 -0.0452 + 121ALA HB1 9370 6.406 3.319 6.271 -0.7124 0.1952 -2.8436 + 121ALA HB2 9371 6.359 3.474 6.193 -2.3946 1.5204 1.9339 + 121ALA HB3 9372 6.369 3.462 6.376 -1.2795 0.7534 -0.7209 + 121ALA C 9373 6.652 3.382 6.377 0.0275 0.1223 -0.5309 + 121ALA O 9374 6.699 3.436 6.476 0.0485 0.2011 0.3668 + 122ILE N 9375 6.685 3.250 6.356 -0.4840 -0.8545 0.2872 + 122ILE HN 9376 6.648 3.190 6.285 0.3239 -2.3722 1.0826 + 122ILE CA 9377 6.782 3.180 6.437 0.2010 -0.8767 -0.9515 + 122ILE HA 9378 6.754 3.180 6.541 -0.5685 -1.2693 -1.1505 + 122ILE CB 9379 6.794 3.036 6.402 -0.2037 -0.5382 0.6235 + 122ILE HB 9380 6.834 3.035 6.299 5.6800 1.9335 2.4686 + 122ILE CG2 9381 6.893 2.957 6.494 0.2685 0.2043 0.1952 + 122ILE HG21 9382 6.850 2.932 6.594 1.2815 0.7284 0.7857 + 122ILE HG22 9383 6.991 3.008 6.506 0.4344 -0.1934 0.5795 + 122ILE HG23 9384 6.911 2.863 6.438 -0.4099 -0.2670 0.7522 + 122ILE CG1 9385 6.657 2.964 6.406 -0.6398 0.2925 0.3632 + 122ILE HG11 9386 6.595 3.016 6.328 -1.0595 -1.8751 -0.8357 + 122ILE HG12 9387 6.602 2.966 6.502 -0.2295 0.9146 0.5853 + 122ILE CD 9388 6.663 2.820 6.359 -0.3551 -0.7915 0.4194 + 122ILE HD1 9389 6.680 2.808 6.249 1.0319 -2.8369 0.7915 + 122ILE HD2 9390 6.563 2.777 6.383 -0.8157 0.9170 1.6934 + 122ILE HD3 9391 6.740 2.762 6.415 -0.4766 -0.9824 0.3923 + 122ILE C 9392 6.919 3.253 6.435 0.8359 0.2761 -0.4500 + 122ILE O 9393 6.972 3.276 6.546 -0.2384 -0.6400 0.0159 + 123PHE N 9394 6.963 3.291 6.318 0.5333 0.1562 -0.1121 + 123PHE HN 9395 6.919 3.264 6.233 -0.4165 -1.0771 0.7320 + 123PHE CA 9396 7.094 3.348 6.306 -0.8273 0.4651 0.1299 + 123PHE HA 9397 7.164 3.279 6.350 -1.9673 -0.2835 0.8262 + 123PHE CB 9398 7.128 3.351 6.164 -0.3238 -0.2759 -0.4659 + 123PHE HB1 9399 7.223 3.409 6.160 -0.6197 0.6003 2.6724 + 123PHE HB2 9400 7.048 3.405 6.108 0.4599 2.0452 0.5198 + 123PHE CG 9401 7.164 3.230 6.084 -0.7094 -0.2912 -0.0997 + 123PHE CD1 9402 7.175 3.102 6.145 -0.0067 -0.0734 -0.3386 + 123PHE HD1 9403 7.154 3.081 6.249 2.8235 -1.3068 0.0886 + 123PHE CE1 9404 7.214 2.992 6.066 -0.3396 0.0574 -0.4662 + 123PHE HE1 9405 7.245 2.906 6.124 -0.9033 -0.4965 -0.9694 + 123PHE CZ 9406 7.219 3.000 5.925 -0.2810 0.0138 -0.2000 + 123PHE HZ 9407 7.260 2.921 5.863 -0.6226 -1.2795 1.1511 + 123PHE CD2 9408 7.191 3.239 5.945 0.0004 -0.5350 -0.0234 + 123PHE HD2 9409 7.185 3.333 5.893 -2.3990 -0.5879 0.0849 + 123PHE CE2 9410 7.216 3.130 5.866 0.5087 0.6088 -0.7279 + 123PHE HE2 9411 7.226 3.142 5.759 1.3813 -0.5403 -0.7979 + 123PHE C 9412 7.104 3.482 6.369 -0.4022 -0.0071 0.5449 + 123PHE O 9413 7.201 3.517 6.437 -0.5717 -0.3555 0.2958 + 124GLY N 9414 6.998 3.556 6.347 -0.1484 -0.2904 -0.3456 + 124GLY HN 9415 6.932 3.524 6.279 -0.6469 1.9253 -0.9925 + 124GLY CA 9416 6.971 3.691 6.396 0.1209 -0.0453 0.8136 + 124GLY HA1 9417 6.877 3.714 6.349 0.4243 -1.6003 -0.6682 + 124GLY HA2 9418 7.056 3.742 6.352 0.8003 -1.5088 0.3419 + 124GLY C 9419 6.964 3.702 6.548 -0.2554 -0.0490 0.4600 + 124GLY O 9420 7.016 3.792 6.617 -0.4667 0.2348 0.7698 + 125ALA N 9421 6.896 3.607 6.616 -0.2118 0.1787 -0.6715 + 125ALA HN 9422 6.847 3.541 6.561 0.9333 -0.0579 -1.4440 + 125ALA CA 9423 6.887 3.600 6.759 -0.3732 0.7099 0.1205 + 125ALA HA 9424 6.849 3.699 6.777 -1.0956 0.9007 -2.1162 + 125ALA CB 9425 6.786 3.494 6.795 0.2955 0.6557 -0.1297 + 125ALA HB1 9426 6.695 3.499 6.732 -0.0973 -0.0673 0.3650 + 125ALA HB2 9427 6.756 3.502 6.901 -2.1933 -1.9437 -0.5034 + 125ALA HB3 9428 6.832 3.394 6.774 -0.1703 0.4355 -0.1071 + 125ALA C 9429 7.017 3.570 6.830 -0.4935 -1.2169 0.1985 + 125ALA O 9430 7.066 3.629 6.930 0.7099 -0.2335 -0.0231 + 126LEU N 9431 7.092 3.477 6.769 0.0446 -0.1950 -0.0234 + 126LEU HN 9432 7.048 3.414 6.706 -1.1956 0.1237 0.4921 + 126LEU CA 9433 7.225 3.450 6.829 0.7754 -0.4607 0.0187 + 126LEU HA 9434 7.208 3.423 6.932 -0.8606 0.7964 0.1219 + 126LEU CB 9435 7.277 3.327 6.750 -0.3168 0.2419 0.6603 + 126LEU HB1 9436 7.387 3.312 6.754 -0.4399 -1.3717 -0.8014 + 126LEU HB2 9437 7.244 3.356 6.648 1.1670 0.9702 0.3597 + 126LEU CG 9438 7.221 3.185 6.778 -0.3627 0.5751 0.0917 + 126LEU HG 9439 7.112 3.187 6.754 -0.6921 -0.7900 1.3051 + 126LEU CD1 9440 7.282 3.089 6.670 -0.0309 -0.1744 1.0118 + 126LEU HD11 9441 7.389 3.112 6.654 -0.0847 0.4165 1.4726 + 126LEU HD12 9442 7.224 3.100 6.576 -0.7605 -0.2039 1.4486 + 126LEU HD13 9443 7.279 2.988 6.716 0.5694 0.8256 3.3764 + 126LEU CD2 9444 7.269 3.137 6.915 0.3588 0.2837 0.0162 + 126LEU HD21 9445 7.248 3.029 6.934 -0.3002 0.4761 0.4006 + 126LEU HD22 9446 7.227 3.201 6.995 0.3181 -1.1132 1.1532 + 126LEU HD23 9447 7.380 3.143 6.916 0.3591 0.8226 -1.2244 + 126LEU C 9448 7.328 3.561 6.819 0.1471 0.3758 -0.0222 + 126LEU O 9449 7.399 3.581 6.916 -0.1584 -0.1037 -0.1428 + 127ALA N 9450 7.328 3.639 6.710 -0.0327 -0.1515 -0.4459 + 127ALA HN 9451 7.249 3.618 6.652 -0.7224 -3.1207 1.3314 + 127ALA CA 9452 7.406 3.757 6.676 0.0147 -0.4132 -0.1773 + 127ALA HA 9453 7.510 3.732 6.664 0.1969 0.3338 -0.2120 + 127ALA CB 9454 7.349 3.818 6.545 -0.0992 -1.1995 -0.3348 + 127ALA HB1 9455 7.248 3.864 6.554 0.0634 -1.0649 1.1066 + 127ALA HB2 9456 7.348 3.744 6.462 1.1115 -1.2491 -0.3108 + 127ALA HB3 9457 7.421 3.886 6.497 -0.1582 -0.8207 0.1071 + 127ALA C 9458 7.396 3.863 6.785 0.7243 -0.8806 -0.5942 + 127ALA O 9459 7.490 3.925 6.826 -0.2408 -0.2119 -0.4684 + 128LEU N 9460 7.274 3.885 6.844 -0.3119 -0.2455 0.3763 + 128LEU HN 9461 7.190 3.840 6.817 -0.9725 0.6870 0.8265 + 128LEU CA 9462 7.258 3.983 6.952 -0.0176 0.0345 0.6595 + 128LEU HA 9463 7.309 4.073 6.923 0.4712 -0.7897 -1.2000 + 128LEU CB 9464 7.109 4.008 6.968 0.2636 -0.3986 -0.2364 + 128LEU HB1 9465 7.052 3.914 6.982 0.0697 -0.1470 0.7667 + 128LEU HB2 9466 7.072 4.057 6.875 2.2579 -0.9223 -1.3808 + 128LEU CG 9467 7.056 4.097 7.083 0.2893 0.1437 0.1016 + 128LEU HG 9468 7.083 4.064 7.186 -0.9434 1.5973 0.9267 + 128LEU CD1 9469 7.102 4.239 7.066 0.2087 -0.4615 0.3585 + 128LEU HD11 9470 7.066 4.283 6.970 0.7477 -0.5999 0.0867 + 128LEU HD12 9471 7.212 4.247 7.082 0.4130 -0.8218 -0.7578 + 128LEU HD13 9472 7.054 4.293 7.150 -2.9023 -0.0318 -1.5355 + 128LEU CD2 9473 6.901 4.105 7.083 -0.4781 0.3327 0.4386 + 128LEU HD21 9474 6.868 4.004 7.116 0.6326 -0.3700 -0.5047 + 128LEU HD22 9475 6.869 4.120 6.977 -0.8259 0.3766 0.5468 + 128LEU HD23 9476 6.858 4.189 7.143 0.4018 1.2326 -0.1610 + 128LEU C 9477 7.318 3.930 7.083 0.1495 0.3584 0.9031 + 128LEU O 9478 7.385 3.998 7.155 -0.6780 0.0136 -0.4418 + 129LYS N 9479 7.291 3.805 7.116 0.2446 0.0693 0.2251 + 129LYS HN 9480 7.246 3.749 7.047 0.3820 0.0029 0.1890 + 129LYS CA 9481 7.343 3.727 7.233 0.7141 0.4413 0.0382 + 129LYS HA 9482 7.326 3.790 7.319 0.2743 0.1134 0.1996 + 129LYS CB 9483 7.288 3.586 7.243 0.6881 0.1878 -0.6401 + 129LYS HB1 9484 7.361 3.519 7.291 -0.3247 -1.8259 -1.7906 + 129LYS HB2 9485 7.283 3.533 7.146 0.2323 -1.2799 0.1580 + 129LYS CG 9486 7.148 3.571 7.313 -0.4768 -0.3872 0.7536 + 129LYS HG1 9487 7.115 3.468 7.290 0.1391 -0.5018 0.3506 + 129LYS HG2 9488 7.072 3.628 7.256 2.1388 0.0513 -2.5783 + 129LYS CD 9489 7.148 3.607 7.463 0.6046 -1.1588 -0.2073 + 129LYS HD1 9490 7.058 3.578 7.520 1.6374 -0.7394 1.7333 + 129LYS HD2 9491 7.168 3.717 7.467 3.0105 -1.5674 1.4538 + 129LYS CE 9492 7.261 3.547 7.549 -1.0244 -0.2483 -0.0589 + 129LYS HE1 9493 7.252 3.584 7.654 -0.5010 0.7869 -0.3699 + 129LYS HE2 9494 7.352 3.580 7.496 -2.3420 0.8939 -1.6839 + 129LYS NZ 9495 7.248 3.402 7.567 0.3007 0.1611 -0.5476 + 129LYS HZ1 9496 7.185 3.393 7.649 1.8898 2.8071 1.1129 + 129LYS HZ2 9497 7.338 3.355 7.589 0.2856 0.3967 0.0361 + 129LYS HZ3 9498 7.219 3.355 7.479 2.1152 1.1246 -1.7165 + 129LYS C 9499 7.497 3.736 7.239 0.0740 0.7217 0.0779 + 129LYS O 9500 7.547 3.754 7.346 -0.6189 0.1244 0.1023 + 130ALA N 9501 7.564 3.736 7.127 -0.9009 0.2217 -0.4588 + 130ALA HN 9502 7.523 3.720 7.038 0.4427 2.6918 -1.6487 + 130ALA CA 9503 7.704 3.764 7.119 0.3801 -0.0770 0.4364 + 130ALA HA 9504 7.745 3.702 7.196 -1.7235 -2.1947 -0.0510 + 130ALA CB 9505 7.754 3.713 6.983 0.3788 -0.3130 0.1237 + 130ALA HB1 9506 7.747 3.602 6.981 1.5986 -0.4019 -0.1335 + 130ALA HB2 9507 7.859 3.746 6.972 0.6417 -1.4511 -1.0345 + 130ALA HB3 9508 7.699 3.753 6.896 0.8164 1.1038 0.4830 + 130ALA C 9509 7.754 3.907 7.155 0.2866 0.2930 0.5814 + 130ALA O 9510 7.867 3.928 7.202 0.3615 -0.3515 -0.1206 + 131VAL N 9511 7.663 4.007 7.138 0.5989 -0.1740 0.0743 + 131VAL HN 9512 7.574 3.982 7.101 0.5012 -0.0034 0.1920 + 131VAL CA 9513 7.699 4.146 7.164 0.4421 -0.3495 -0.2316 + 131VAL HA 9514 7.806 4.160 7.169 0.5511 -0.8596 -0.9344 + 131VAL CB 9515 7.647 4.228 7.047 -0.3517 -0.0519 -0.2872 + 131VAL HB 9516 7.541 4.200 7.031 0.3741 -2.3205 -1.5494 + 131VAL CG1 9517 7.653 4.378 7.061 -0.2185 -0.4917 -0.5133 + 131VAL HG11 9518 7.617 4.408 7.161 -0.4778 1.0030 -1.0257 + 131VAL HG12 9519 7.587 4.437 6.994 -1.2076 1.7837 2.2889 + 131VAL HG13 9520 7.753 4.425 7.045 -0.5453 0.0523 -1.0374 + 131VAL CG2 9521 7.725 4.194 6.916 0.0987 -0.4662 -0.4789 + 131VAL HG21 9522 7.672 4.239 6.829 2.7656 -0.4291 -2.1920 + 131VAL HG22 9523 7.739 4.084 6.902 1.6159 -0.4525 0.6570 + 131VAL HG23 9524 7.826 4.239 6.909 0.3209 -0.9921 -0.7600 + 131VAL C 9525 7.640 4.197 7.302 0.0196 -0.1607 0.2525 + 131VAL O 9526 7.701 4.283 7.366 0.2476 0.4668 -0.1587 + 132VAL N 9527 7.530 4.139 7.350 0.1684 -0.6205 -0.5534 + 132VAL HN 9528 7.498 4.069 7.286 2.8505 -0.6273 -2.0377 + 132VAL CA 9529 7.452 4.187 7.459 -0.1654 -0.0732 -0.2968 + 132VAL HA 9530 7.485 4.284 7.494 -0.8489 -0.0079 0.1797 + 132VAL CB 9531 7.308 4.202 7.417 0.5917 0.3376 -0.1980 + 132VAL HB 9532 7.310 4.234 7.310 1.7069 -3.5401 -1.4951 + 132VAL CG1 9533 7.221 4.081 7.426 -0.3628 -0.4934 -0.2118 + 132VAL HG11 9534 7.260 3.993 7.370 -3.4328 -2.7356 0.8929 + 132VAL HG12 9535 7.119 4.105 7.388 0.0414 0.0577 -0.9944 + 132VAL HG13 9536 7.219 4.034 7.526 1.5788 0.9059 0.5510 + 132VAL CG2 9537 7.258 4.320 7.501 0.2653 0.2115 -0.6420 + 132VAL HG21 9538 7.249 4.298 7.609 1.1659 -1.4355 -0.8753 + 132VAL HG22 9539 7.156 4.333 7.458 -0.1075 0.9583 0.4141 + 132VAL HG23 9540 7.312 4.417 7.491 1.8540 -0.5237 0.4906 + 132VAL C 9541 7.453 4.097 7.577 0.6617 -0.0618 0.3242 + 132VAL O 9542 7.401 4.119 7.681 0.1455 -0.0092 -0.2681 + 133ASN N 9543 7.524 3.988 7.572 -0.8199 -0.7440 0.2564 + 133ASN HN 9544 7.570 3.968 7.485 -0.9188 1.2483 -0.2893 + 133ASN CA 9545 7.543 3.892 7.678 0.1888 0.6197 0.7292 + 133ASN HA 9546 7.583 3.812 7.617 -0.0950 2.1884 -1.6319 + 133ASN CB 9547 7.651 3.929 7.786 -0.5886 -0.4235 -0.1373 + 133ASN HB1 9548 7.668 3.841 7.852 -3.8270 -0.2371 1.1367 + 133ASN HB2 9549 7.610 4.021 7.834 -0.9582 -0.5834 -0.1485 + 133ASN CG 9550 7.787 3.969 7.725 -0.1536 0.3366 1.1863 + 133ASN OD1 9551 7.801 3.984 7.602 0.1119 -0.1282 0.3262 + 133ASN ND2 9552 7.888 4.002 7.805 -0.0565 0.0145 -0.7864 + 133ASN HD21 9553 7.885 3.969 7.900 -0.9636 1.2302 -0.3523 + 133ASN HD22 9554 7.974 4.023 7.759 -0.6008 0.5271 -1.6004 + 133ASN C 9555 7.408 3.841 7.730 0.3571 1.2108 0.1954 + 133ASN O 9556 7.318 3.816 7.650 0.3538 0.4114 0.4307 + 134SER N 9557 7.387 3.813 7.863 -0.2296 0.3276 -0.4005 + 134SER HN 9558 7.459 3.821 7.931 -1.5862 1.1534 1.0178 + 134SER CA 9559 7.263 3.759 7.908 -0.5124 -0.5713 0.4054 + 134SER HA 9560 7.211 3.716 7.824 1.5047 0.0011 -1.2333 + 134SER CB 9561 7.285 3.650 8.013 0.6172 0.1094 0.0046 + 134SER HB1 9562 7.197 3.631 8.078 -1.1698 -0.8468 -2.5459 + 134SER HB2 9563 7.373 3.672 8.077 -1.0403 0.5188 2.2902 + 134SER OG 9564 7.328 3.519 7.965 0.1452 0.1246 0.0866 + 134SER HG1 9565 7.254 3.495 7.909 0.2016 1.7343 -0.7350 + 134SER C 9566 7.174 3.867 7.958 0.3277 -0.0432 -0.0418 + 134SER O 9567 7.063 3.855 8.004 -0.4969 0.6642 0.1678 + 135GLU N 9568 7.213 3.993 7.936 -0.5709 0.0801 0.5992 + 135GLU HN 9569 7.290 4.015 7.877 0.6903 2.1105 2.7987 + 135GLU CA 9570 7.129 4.110 7.975 0.0721 -0.4392 0.4360 + 135GLU HA 9571 7.104 4.091 8.078 -1.5610 1.2103 0.4039 + 135GLU CB 9572 7.205 4.240 7.980 0.1334 0.3890 -0.2389 + 135GLU HB1 9573 7.142 4.330 8.000 -0.7604 -0.6150 1.8106 + 135GLU HB2 9574 7.264 4.259 7.888 -0.4430 0.5257 -0.5838 + 135GLU CG 9575 7.318 4.230 8.081 -0.5524 0.3588 -1.3149 + 135GLU HG1 9576 7.382 4.140 8.066 1.4772 1.3480 0.8770 + 135GLU HG2 9577 7.264 4.217 8.177 -1.9752 -0.2498 -2.1642 + 135GLU CD 9578 7.403 4.352 8.073 0.2385 -0.3805 0.0225 + 135GLU OE1 9579 7.366 4.457 8.122 0.2589 0.3717 -0.1581 + 135GLU OE2 9580 7.515 4.338 8.009 -0.0807 -0.1511 0.2043 + 135GLU C 9581 6.996 4.120 7.902 0.4474 0.3913 0.4406 + 135GLU O 9582 6.893 4.174 7.949 0.9490 -0.3206 -0.1551 + 136ILE N 9583 6.988 4.063 7.778 -0.1912 -0.0124 -0.0886 + 136ILE HN 9584 7.066 4.033 7.724 -0.0749 0.8373 -0.4233 + 136ILE CA 9585 6.859 4.037 7.713 -0.4481 0.0251 0.4986 + 136ILE HA 9586 6.809 4.132 7.706 -1.4616 -0.3575 2.0413 + 136ILE CB 9587 6.884 3.990 7.565 -0.6199 -0.1228 0.5649 + 136ILE HB 9588 6.970 4.051 7.530 -1.3755 0.6041 -0.0864 + 136ILE CG2 9589 6.933 3.843 7.558 0.5646 -0.4866 0.1239 + 136ILE HG21 9590 6.950 3.823 7.450 0.5151 -2.5584 0.4649 + 136ILE HG22 9591 6.849 3.774 7.582 -0.7524 -0.6743 -4.0803 + 136ILE HG23 9592 7.024 3.813 7.613 0.5530 0.7668 0.8621 + 136ILE CG1 9593 6.766 4.012 7.470 -0.1571 -0.6271 0.1194 + 136ILE HG11 9594 6.681 3.949 7.506 0.8306 -1.6476 0.7132 + 136ILE HG12 9595 6.781 3.972 7.368 -0.7716 -0.3217 -0.0989 + 136ILE CD 9596 6.738 4.156 7.447 0.5601 0.0449 0.2168 + 136ILE HD1 9597 6.658 4.160 7.369 -0.6826 -1.2875 1.3633 + 136ILE HD2 9598 6.826 4.203 7.398 -0.1082 -0.3170 -1.3981 + 136ILE HD3 9599 6.715 4.217 7.537 0.7469 0.6971 -0.1638 + 136ILE C 9600 6.769 3.931 7.788 -0.2525 -0.0925 -0.3134 + 136ILE O 9601 6.646 3.935 7.772 -0.7016 0.0713 0.1782 + 137GLU N 9602 6.829 3.833 7.860 -0.0363 -0.1080 0.7704 + 137GLU HN 9603 6.927 3.835 7.874 -0.4923 1.9980 5.8272 + 137GLU CA 9604 6.763 3.722 7.920 0.2231 -0.0122 -0.1627 + 137GLU HA 9605 6.686 3.696 7.849 -0.2247 0.4289 0.1566 + 137GLU CB 9606 6.859 3.603 7.946 0.4922 0.3561 0.5865 + 137GLU HB1 9607 6.798 3.524 7.995 -0.3300 0.6046 -0.0158 + 137GLU HB2 9608 6.937 3.626 8.022 -0.9833 0.7849 2.0216 + 137GLU CG 9609 6.913 3.548 7.814 -0.5510 0.3019 0.0104 + 137GLU HG1 9610 6.966 3.636 7.773 -1.5713 0.9361 -0.0039 + 137GLU HG2 9611 6.830 3.529 7.742 1.3576 1.2217 -2.5877 + 137GLU CD 9612 7.011 3.437 7.821 -0.5878 -0.0576 -0.3422 + 137GLU OE1 9613 6.970 3.321 7.833 0.2233 -0.1274 0.4703 + 137GLU OE2 9614 7.129 3.473 7.807 -0.0187 -0.2717 0.3566 + 137GLU C 9615 6.698 3.763 8.047 -0.3216 -0.7282 1.0556 + 137GLU O 9616 6.602 3.704 8.093 -0.3633 -0.4199 -0.2822 + 138LYS N 9617 6.752 3.871 8.103 -0.2442 0.1395 -0.2774 + 138LYS HN 9618 6.833 3.893 8.049 -1.2082 0.2652 -1.7209 + 138LYS CA 9619 6.708 3.939 8.227 -0.4985 0.4756 0.0371 + 138LYS HA 9620 6.635 3.880 8.279 0.4981 -0.7952 0.0634 + 138LYS CB 9621 6.825 3.961 8.315 -0.5827 -0.1498 -0.1935 + 138LYS HB1 9622 6.808 4.029 8.401 -1.4808 2.9734 -2.6495 + 138LYS HB2 9623 6.903 4.012 8.255 0.0119 -0.9743 -0.1369 + 138LYS CG 9624 6.879 3.828 8.375 0.0176 0.0080 -0.2893 + 138LYS HG1 9625 6.966 3.843 8.443 -0.7294 -0.6995 0.8434 + 138LYS HG2 9626 6.913 3.763 8.292 -0.7487 -0.5613 -0.1671 + 138LYS CD 9627 6.770 3.743 8.448 -0.0662 1.1466 -0.0236 + 138LYS HD1 9628 6.696 3.706 8.373 -1.1044 1.1895 0.9516 + 138LYS HD2 9629 6.719 3.815 8.516 0.5199 1.3058 0.2523 + 138LYS CE 9630 6.825 3.632 8.531 0.2879 0.0289 -0.0715 + 138LYS HE1 9631 6.893 3.578 8.461 -0.6893 -1.5530 0.1470 + 138LYS HE2 9632 6.742 3.566 8.562 0.7602 -0.3992 0.2857 + 138LYS NZ 9633 6.901 3.672 8.651 0.3988 0.0207 -0.1512 + 138LYS HZ1 9634 6.994 3.712 8.625 0.9661 -0.3345 1.2266 + 138LYS HZ2 9635 6.916 3.593 8.717 1.2606 -3.2129 -3.8476 + 138LYS HZ3 9636 6.845 3.748 8.694 1.9946 1.5576 -0.6450 + 138LYS C 9637 6.631 4.075 8.189 0.0524 -0.1708 0.6465 + 138LYS O 9638 6.590 4.154 8.270 -0.3470 0.0866 0.1617 + 139THR N 9639 6.593 4.094 8.055 -0.3693 0.5231 0.3580 + 139THR HN 9640 6.627 4.023 7.993 -0.2430 0.0160 0.9960 + 139THR CA 9641 6.514 4.208 7.999 -0.2425 -0.3789 0.0120 + 139THR HA 9642 6.492 4.271 8.085 -0.1112 0.3972 -0.5131 + 139THR CB 9643 6.586 4.296 7.900 0.1256 -0.4750 -0.6089 + 139THR HB 9644 6.625 4.232 7.817 1.1023 0.0937 -0.6051 + 139THR OG1 9645 6.697 4.358 7.969 0.4540 0.4273 -0.5066 + 139THR HG1 9646 6.763 4.289 7.974 -1.1092 -1.0311 1.8041 + 139THR CG2 9647 6.496 4.412 7.844 0.4383 -0.4278 -0.2250 + 139THR HG21 9648 6.562 4.496 7.815 -2.5132 2.4245 0.7925 + 139THR HG22 9649 6.425 4.444 7.923 1.3382 0.2078 0.3419 + 139THR HG23 9650 6.443 4.381 7.751 0.1001 -0.3445 -0.0623 + 139THR C 9651 6.385 4.163 7.943 0.2573 -0.3575 -0.5296 + 139THR O 9652 6.377 4.076 7.858 -1.1812 0.3354 -0.5971 + 140TYR N 9653 6.270 4.219 7.988 -0.1313 0.0710 -0.4302 + 140TYR HN 9654 6.271 4.285 8.063 -0.7235 1.4311 -1.5532 + 140TYR CA 9655 6.148 4.176 7.931 0.0938 0.4489 0.5140 + 140TYR HA 9656 6.144 4.070 7.951 0.0296 0.6744 1.7722 + 140TYR CB 9657 6.023 4.230 8.005 0.5748 0.3485 -0.6990 + 140TYR HB1 9658 5.931 4.178 7.970 0.3147 1.0130 -1.0229 + 140TYR HB2 9659 5.999 4.336 7.981 1.4309 0.4291 -1.2383 + 140TYR CG 9660 6.041 4.227 8.154 0.4233 -0.5219 0.2666 + 140TYR CD1 9661 6.010 4.335 8.232 -0.7712 -0.0952 0.7192 + 140TYR HD1 9662 5.973 4.423 8.183 -1.2651 -0.5573 0.2443 + 140TYR CE1 9663 6.020 4.332 8.372 -0.1455 0.3304 -0.4619 + 140TYR HE1 9664 6.007 4.416 8.438 1.1083 -1.5333 2.3715 + 140TYR CZ 9665 6.063 4.204 8.428 -0.2660 -0.0864 0.2865 + 140TYR OH 9666 6.043 4.190 8.562 0.3056 -0.5663 0.5184 + 140TYR HH 9667 6.064 4.100 8.588 -3.0099 -1.6849 -0.2219 + 140TYR CD2 9668 6.080 4.104 8.211 0.4630 0.4180 0.5744 + 140TYR HD2 9669 6.081 4.018 8.147 -1.5430 1.9147 -1.6351 + 140TYR CE2 9670 6.086 4.092 8.356 0.5630 0.6530 1.0056 + 140TYR HE2 9671 6.101 3.994 8.400 1.1435 0.2829 0.0228 + 140TYR C 9672 6.120 4.179 7.787 -0.0675 -0.2922 0.5320 + 140TYR O 9673 6.150 4.281 7.719 -0.1050 -0.3658 -0.0869 + 141SER N 9674 6.058 4.075 7.732 -0.0107 -0.5119 -0.3216 + 141SER HN 9675 6.037 3.995 7.788 -0.9184 -0.2258 -0.2369 + 141SER CA 9676 6.037 4.050 7.589 -0.3303 -0.4231 0.3881 + 141SER HA 9677 6.123 4.090 7.538 -1.0268 -0.4781 -0.8834 + 141SER CB 9678 6.031 3.897 7.551 0.1430 -0.5766 0.3079 + 141SER HB1 9679 5.946 3.838 7.592 1.6313 -3.0192 0.0536 + 141SER HB2 9680 6.121 3.849 7.594 0.0788 0.1066 1.2287 + 141SER OG 9681 6.036 3.885 7.409 -0.0164 -0.4563 -0.2946 + 141SER HG1 9682 6.126 3.872 7.378 -0.4325 -0.2963 -1.6314 + 141SER C 9683 5.906 4.114 7.536 0.1775 1.0091 0.2359 + 141SER O 9684 5.806 4.116 7.612 0.5391 -0.5481 0.0688 + 142LEU N 9685 5.909 4.156 7.407 -0.0607 -0.1380 0.1607 + 142LEU HN 9686 5.991 4.156 7.350 -0.1890 -1.5760 -0.0443 + 142LEU CA 9687 5.794 4.208 7.335 0.0572 0.2745 0.2949 + 142LEU HA 9688 5.716 4.238 7.403 -1.0219 0.6422 -1.0816 + 142LEU CB 9689 5.834 4.336 7.249 -0.1268 0.3356 -0.0676 + 142LEU HB1 9690 5.924 4.306 7.192 -0.3741 0.6268 -0.6149 + 142LEU HB2 9691 5.867 4.417 7.318 -0.6012 -0.1592 0.7600 + 142LEU CG 9692 5.723 4.385 7.157 0.6246 0.2732 0.0124 + 142LEU HG 9693 5.684 4.300 7.097 -1.9527 1.6543 -0.3817 + 142LEU CD1 9694 5.606 4.447 7.229 0.2479 -0.2052 0.2313 + 142LEU HD11 9695 5.644 4.510 7.312 -0.0507 2.3082 -1.4557 + 142LEU HD12 9696 5.546 4.371 7.284 0.0243 0.3093 0.6952 + 142LEU HD13 9697 5.541 4.501 7.157 0.4686 -1.4259 -0.9260 + 142LEU CD2 9698 5.779 4.490 7.060 0.6765 -0.1967 0.3587 + 142LEU HD21 9699 5.868 4.456 7.003 2.0208 -0.0967 2.2577 + 142LEU HD22 9700 5.816 4.581 7.114 0.7654 0.4592 -0.7836 + 142LEU HD23 9701 5.705 4.509 6.980 1.2939 0.6059 -0.0492 + 142LEU C 9702 5.745 4.090 7.255 0.0632 -0.0207 -0.9864 + 142LEU O 9703 5.799 4.043 7.153 0.4057 -0.2496 0.1689 + 143GLY N 9704 5.620 4.046 7.296 -0.0938 -0.6706 0.0796 + 143GLY HN 9705 5.572 4.089 7.371 -0.9475 0.6110 -1.1543 + 143GLY CA 9706 5.559 3.937 7.227 0.0884 -0.1982 -0.3003 + 143GLY HA1 9707 5.614 3.847 7.250 -1.4256 -1.1265 -0.2072 + 143GLY HA2 9708 5.572 3.953 7.121 0.9391 0.9940 -0.0450 + 143GLY C 9709 5.420 3.912 7.269 -0.2139 0.0256 -0.8964 + 143GLY O 9710 5.335 3.998 7.273 0.5686 -0.1041 0.7759 + 144GLY N 9711 5.387 3.787 7.305 -0.2193 0.1060 -0.0822 + 144GLY HN 9712 5.457 3.718 7.287 1.3781 1.1748 1.6685 + 144GLY CA 9713 5.259 3.742 7.353 -0.0261 -0.0751 -0.0425 + 144GLY HA1 9714 5.266 3.635 7.364 -0.7586 -0.0777 0.5138 + 144GLY HA2 9715 5.186 3.759 7.276 -0.4869 -0.5164 0.2908 + 144GLY C 9716 5.208 3.786 7.491 0.3660 -0.4936 -0.1743 + 144GLY O 9717 5.290 3.820 7.581 0.3646 -0.1240 -0.0135 + 145CYS N 9718 5.076 3.802 7.508 0.2958 0.5371 -0.6183 + 145CYS HN 9719 5.009 3.783 7.436 -1.2310 1.4970 0.4959 + 145CYS CA 9720 5.013 3.839 7.637 0.2730 -0.2278 -1.0800 + 145CYS HA 9721 5.059 3.933 7.664 -2.2393 0.5721 0.7119 + 145CYS CB 9722 4.860 3.857 7.624 -0.2488 -0.4452 0.0000 + 145CYS HB1 9723 4.830 3.879 7.729 -1.4962 -2.1102 0.0247 + 145CYS HB2 9724 4.813 3.764 7.587 1.4425 -1.4409 0.2255 + 145CYS SG 9725 4.836 3.995 7.501 -0.0045 -0.2365 -0.0685 + 145CYS HG1 9726 4.870 3.934 7.389 -0.4625 0.4059 -0.5668 + 145CYS C 9727 5.049 3.743 7.748 -0.2781 0.2390 0.1536 + 145CYS O 9728 5.074 3.623 7.724 -0.0016 -0.3183 -0.6797 + 146THR N 9729 5.070 3.795 7.868 0.0277 -0.4626 -0.3679 + 146THR HN 9730 5.061 3.893 7.884 3.2348 -0.1984 0.6232 + 146THR CA 9731 5.113 3.722 7.987 0.1299 0.0817 0.2863 + 146THR HA 9732 5.191 3.654 7.956 1.2474 1.4708 -0.0606 + 146THR CB 9733 5.184 3.805 8.092 -0.0643 0.6489 0.1467 + 146THR HB 9734 5.203 3.749 8.186 0.2553 0.8057 0.1750 + 146THR OG1 9735 5.108 3.921 8.128 0.3747 -0.6085 0.5194 + 146THR HG1 9736 5.055 3.897 8.204 1.4860 0.9226 1.8614 + 146THR CG2 9737 5.316 3.862 8.032 -0.2598 0.8770 0.7489 + 146THR HG21 9738 5.370 3.917 8.112 2.9893 -0.1862 -0.5267 + 146THR HG22 9739 5.304 3.926 7.942 0.4553 0.6480 0.4765 + 146THR HG23 9740 5.384 3.777 8.007 -0.1401 0.5572 2.1055 + 146THR C 9741 5.003 3.637 8.050 0.2327 0.4740 -0.1345 + 146THR O 9742 4.889 3.676 8.042 0.6277 -0.2444 -0.3550 + 147LEU N 9743 5.041 3.527 8.113 0.1470 -0.5522 0.0701 + 147LEU HN 9744 5.137 3.501 8.123 0.1923 0.0566 1.4213 + 147LEU CA 9745 4.955 3.455 8.200 0.2318 0.4732 0.4959 + 147LEU HA 9746 4.851 3.463 8.169 -0.1203 0.9270 1.7518 + 147LEU CB 9747 4.980 3.304 8.176 -0.7213 0.3458 -0.8654 + 147LEU HB1 9748 4.932 3.234 8.248 3.2643 -0.8624 0.9276 + 147LEU HB2 9749 5.085 3.283 8.205 -1.0126 -0.4815 -0.3784 + 147LEU CG 9750 4.971 3.256 8.026 0.0048 0.8838 0.1960 + 147LEU HG 9751 5.041 3.309 7.958 -1.7927 2.3594 -0.5811 + 147LEU CD1 9752 4.996 3.103 8.025 0.4139 -0.1803 0.2496 + 147LEU HD11 9753 4.932 3.044 8.093 0.5072 -1.6960 -0.9331 + 147LEU HD12 9754 5.103 3.086 8.051 1.2054 3.7610 0.1384 + 147LEU HD13 9755 4.976 3.063 7.923 -2.8356 0.1731 0.6397 + 147LEU CD2 9756 4.841 3.290 7.959 0.5818 -0.1630 0.0034 + 147LEU HD21 9757 4.850 3.400 7.940 2.3932 -0.2440 0.2476 + 147LEU HD22 9758 4.759 3.276 8.033 2.7879 -0.3232 2.5435 + 147LEU HD23 9759 4.815 3.240 7.863 -2.1829 -0.4258 0.7848 + 147LEU C 9760 4.969 3.506 8.341 0.3802 0.4971 -0.2150 + 147LEU O 9761 5.058 3.586 8.381 -0.1542 -0.1096 -0.0055 + 148THR N 9762 4.875 3.456 8.426 0.6085 0.0593 -0.6643 + 148THR HN 9763 4.798 3.396 8.408 -0.8162 1.3020 0.9609 + 148THR CA 9764 4.893 3.485 8.571 -0.2051 0.0843 0.5859 + 148THR HA 9765 4.995 3.499 8.602 -0.1690 1.0094 0.0787 + 148THR CB 9766 4.813 3.608 8.610 0.1243 0.0799 0.9592 + 148THR HB 9767 4.817 3.677 8.523 0.2546 -0.2688 0.6883 + 148THR OG1 9768 4.864 3.666 8.729 -0.3988 0.1220 0.3653 + 148THR HG1 9769 4.926 3.733 8.699 -0.2806 0.4067 1.2126 + 148THR CG2 9770 4.659 3.589 8.632 -1.0102 -0.3361 -0.1759 + 148THR HG21 9771 4.615 3.537 8.544 -1.0241 -2.5782 1.0743 + 148THR HG22 9772 4.611 3.689 8.640 -1.3104 0.1048 -4.6701 + 148THR HG23 9773 4.635 3.525 8.720 0.0533 -0.7281 -0.1595 + 148THR C 9774 4.833 3.361 8.629 -0.3820 0.2308 0.6993 + 148THR O 9775 4.759 3.283 8.560 0.5815 -0.3900 -0.4353 + 149ILE N 9776 4.859 3.332 8.761 -0.2924 0.1245 0.1177 + 149ILE HN 9777 4.910 3.397 8.815 1.7002 -0.2713 -1.1809 + 149ILE CA 9778 4.794 3.221 8.827 0.0865 0.9360 0.4538 + 149ILE HA 9779 4.711 3.191 8.764 0.3955 -2.3340 1.4314 + 149ILE CB 9780 4.890 3.096 8.856 0.3398 1.1849 0.4557 + 149ILE HB 9781 4.919 3.055 8.757 -0.2893 0.3329 0.6107 + 149ILE CG2 9782 5.018 3.130 8.943 -0.6312 -0.2959 0.7504 + 149ILE HG21 9783 5.076 3.035 8.939 -1.5740 -0.8632 0.2389 + 149ILE HG22 9784 4.983 3.163 9.043 0.3873 -0.5242 1.2043 + 149ILE HG23 9785 5.072 3.221 8.905 -0.9208 0.7125 2.6343 + 149ILE CG1 9786 4.809 2.984 8.931 0.2019 -0.7363 -0.7041 + 149ILE HG11 9787 4.705 2.973 8.894 -0.0536 1.7127 -0.8326 + 149ILE HG12 9788 4.797 3.025 9.033 -0.6422 -1.5370 -0.4636 + 149ILE CD 9789 4.880 2.852 8.954 0.4021 0.5001 0.3029 + 149ILE HD1 9790 4.815 2.786 9.015 -0.5149 1.2303 0.1339 + 149ILE HD2 9791 4.976 2.854 9.011 0.4570 0.9055 0.2031 + 149ILE HD3 9792 4.891 2.803 8.855 -1.7938 0.5438 -0.0099 + 149ILE C 9793 4.734 3.277 8.954 -0.0318 0.3839 -0.4478 + 149ILE O 9794 4.793 3.343 9.036 -0.5688 -0.3558 -0.3716 + 150VAL N 9795 4.603 3.256 8.977 0.7347 0.1010 -0.2061 + 150VAL HN 9796 4.538 3.215 8.912 -2.7001 -1.4826 3.7886 + 150VAL CA 9797 4.534 3.319 9.086 0.2170 -0.6507 0.5346 + 150VAL HA 9798 4.572 3.420 9.089 -0.9783 -0.1356 -0.4706 + 150VAL CB 9799 4.385 3.343 9.060 -0.0017 0.9422 0.6684 + 150VAL HB 9800 4.330 3.247 9.052 -1.4023 1.2679 4.4066 + 150VAL CG1 9801 4.320 3.408 9.180 0.4529 -0.3476 -0.4310 + 150VAL HG11 9802 4.219 3.431 9.140 1.5650 0.7133 -2.8580 + 150VAL HG12 9803 4.365 3.504 9.213 -1.2420 0.8473 -1.4271 + 150VAL HG13 9804 4.312 3.340 9.268 0.9655 -0.8841 -0.7934 + 150VAL CG2 9805 4.364 3.431 8.935 0.1360 -0.8789 0.4098 + 150VAL HG21 9806 4.433 3.403 8.853 -0.0268 -0.1361 0.0093 + 150VAL HG22 9807 4.397 3.535 8.959 0.3245 -0.5487 -1.1813 + 150VAL HG23 9808 4.256 3.427 8.907 -0.3353 -1.1869 2.1610 + 150VAL C 9809 4.563 3.249 9.219 -0.2494 0.0867 -0.2649 + 150VAL O 9810 4.512 3.140 9.242 0.3495 -0.0052 0.1888 + 151ALA N 9811 4.632 3.313 9.316 -0.5880 0.4564 0.5535 + 151ALA HN 9812 4.658 3.408 9.299 -0.2113 0.1970 -0.4453 + 151ALA CA 9813 4.682 3.258 9.440 -0.4720 0.4434 -0.0651 + 151ALA HA 9814 4.751 3.181 9.409 -1.9546 -1.4710 1.1490 + 151ALA CB 9815 4.769 3.366 9.515 0.1958 0.3333 0.5291 + 151ALA HB1 9816 4.825 3.324 9.601 -1.1554 -0.8526 0.8802 + 151ALA HB2 9817 4.700 3.448 9.546 0.5760 0.8613 0.0177 + 151ALA HB3 9818 4.845 3.406 9.445 -0.5146 0.1206 -0.3801 + 151ALA C 9819 4.581 3.200 9.540 0.0968 -0.6369 -0.0350 + 151ALA O 9820 4.603 3.091 9.589 -0.2941 -0.1504 0.9345 + 152PRO N 9821 4.461 3.260 9.577 0.0948 0.2309 0.5727 + 152PRO CD 9822 4.426 3.396 9.543 0.2094 -0.4420 -0.1102 + 152PRO HD1 9823 4.449 3.427 9.439 -1.7435 0.1841 -0.4044 + 152PRO HD2 9824 4.483 3.472 9.601 -1.4594 -0.4728 1.6793 + 152PRO CA 9825 4.356 3.190 9.654 -0.8200 -0.2679 0.2543 + 152PRO HA 9826 4.399 3.128 9.732 -0.1905 0.7971 0.7935 + 152PRO CB 9827 4.269 3.316 9.697 0.2626 0.6342 -0.0060 + 152PRO HB1 9828 4.332 3.356 9.780 -2.2960 -0.3815 2.6057 + 152PRO HB2 9829 4.168 3.281 9.728 0.8197 -0.1346 1.0213 + 152PRO CG 9830 4.278 3.403 9.581 0.4732 -1.5400 0.0188 + 152PRO HG1 9831 4.217 3.352 9.503 -2.9903 0.5357 1.1407 + 152PRO HG2 9832 4.233 3.505 9.584 2.6047 -0.5464 0.4218 + 152PRO C 9833 4.273 3.094 9.568 -0.1341 0.7421 -0.2579 + 152PRO O 9834 4.173 3.038 9.614 0.0624 0.2572 0.2778 + 153GLY N 9835 4.292 3.089 9.434 0.3733 -0.4869 -0.7620 + 153GLY HN 9836 4.373 3.133 9.394 1.0749 0.4741 1.5212 + 153GLY CA 9837 4.197 3.018 9.345 0.6073 -0.4645 0.2814 + 153GLY HA1 9838 4.221 3.063 9.249 -0.5539 -0.7862 -0.1750 + 153GLY HA2 9839 4.093 3.028 9.369 -0.1231 0.3701 -2.7811 + 153GLY C 9840 4.211 2.865 9.332 -0.0490 -0.5119 0.4771 + 153GLY O 9841 4.287 2.800 9.410 0.3358 0.0359 0.6003 + 154PRO N 9842 4.132 2.806 9.244 -0.0769 0.6392 0.5120 + 154PRO CD 9843 4.049 2.881 9.152 -0.4809 -0.7122 0.1566 + 154PRO HD1 9844 4.099 2.917 9.059 -4.0487 1.5607 -1.1064 + 154PRO HD2 9845 3.996 2.969 9.195 -0.3075 -0.1239 -0.7996 + 154PRO CA 9846 4.133 2.664 9.211 0.3837 -0.3463 0.5207 + 154PRO HA 9847 4.102 2.617 9.303 -1.4683 3.6652 2.2293 + 154PRO CB 9848 4.019 2.658 9.103 0.8290 -0.2417 0.8786 + 154PRO HB1 9849 3.959 2.565 9.111 -0.7829 0.7151 0.3031 + 154PRO HB2 9850 4.061 2.656 9.000 2.1938 0.5287 1.3831 + 154PRO CG 9851 3.935 2.782 9.120 0.6742 0.0615 -0.2062 + 154PRO HG1 9852 3.894 2.818 9.023 -1.3783 -2.4747 -0.3798 + 154PRO HG2 9853 3.861 2.773 9.202 1.5136 -2.6551 0.3538 + 154PRO C 9854 4.270 2.601 9.178 -0.4464 -0.1955 -0.7502 + 154PRO O 9855 4.362 2.672 9.140 0.1379 0.3361 0.2422 + 155HSD N 9856 4.285 2.467 9.198 -0.3650 0.0915 0.8209 + 155HSD HN 9857 4.204 2.415 9.226 0.2610 -1.2394 0.2446 + 155HSD CA 9858 4.410 2.387 9.185 0.5215 -0.3006 1.1603 + 155HSD HA 9859 4.489 2.454 9.216 -0.0657 0.7698 0.3956 + 155HSD CB 9860 4.412 2.260 9.280 -0.1669 -0.0262 -0.1883 + 155HSD HB1 9861 4.502 2.195 9.271 0.3012 0.3832 1.2624 + 155HSD HB2 9862 4.328 2.193 9.251 0.0667 0.2082 -1.4682 + 155HSD ND1 9863 4.436 2.404 9.498 -0.2474 -0.0571 -0.3513 + 155HSD HD1 9864 4.479 2.487 9.460 -0.6512 0.5990 0.5965 + 155HSD CG 9865 4.407 2.285 9.432 -0.1658 -0.2179 0.3146 + 155HSD CE1 9866 4.388 2.394 9.623 -0.8837 -0.3141 -0.0227 + 155HSD HE1 9867 4.402 2.474 9.696 1.7551 0.0202 -0.7795 + 155HSD NE2 9868 4.329 2.278 9.640 0.0228 0.0833 -1.1400 + 155HSD CD2 9869 4.341 2.210 9.520 -0.0156 0.9026 -0.3438 + 155HSD HD2 9870 4.277 2.126 9.496 1.0764 -0.0056 -0.1757 + 155HSD C 9871 4.448 2.343 9.044 -0.1637 -0.5148 -0.4713 + 155HSD O 9872 4.554 2.286 9.023 0.2221 -0.1247 0.4374 + 156GLY N 9873 4.369 2.363 8.945 -0.0107 0.4091 0.4600 + 156GLY HN 9874 4.275 2.395 8.956 -0.4496 -0.4076 -0.5994 + 156GLY CA 9875 4.391 2.301 8.818 0.1194 0.1799 -1.1150 + 156GLY HA1 9876 4.295 2.278 8.776 0.3880 -2.8716 -0.2933 + 156GLY HA2 9877 4.443 2.207 8.833 -2.7030 -1.4597 -0.9506 + 156GLY C 9878 4.466 2.392 8.717 0.6057 -0.4868 0.0332 + 156GLY O 9879 4.491 2.511 8.753 -0.1465 0.3675 0.3832 + 157PRO N 9880 4.516 2.352 8.596 0.4030 0.2958 -0.0715 + 157PRO CD 9881 4.530 2.208 8.563 -0.1097 -0.3995 -0.2654 + 157PRO HD1 9882 4.436 2.164 8.521 0.6732 -3.2022 0.6881 + 157PRO HD2 9883 4.575 2.158 8.651 1.6893 0.5201 -0.6293 + 157PRO CA 9884 4.585 2.440 8.501 0.6924 -0.2639 -0.1808 + 157PRO HA 9885 4.675 2.475 8.548 1.5875 -1.6005 -0.8466 + 157PRO CB 9886 4.614 2.352 8.380 0.2786 -0.2119 -0.2813 + 157PRO HB1 9887 4.708 2.389 8.335 0.1936 0.8439 0.3715 + 157PRO HB2 9888 4.532 2.360 8.306 -0.1921 1.0944 0.3496 + 157PRO CG 9889 4.622 2.214 8.445 -1.1676 -0.1545 -0.2046 + 157PRO HG1 9890 4.608 2.124 8.381 -2.0633 0.5422 -1.0327 + 157PRO HG2 9891 4.725 2.201 8.484 -1.6789 -2.0504 0.6379 + 157PRO C 9892 4.504 2.559 8.465 -0.8156 -0.5693 0.7943 + 157PRO O 9893 4.381 2.555 8.461 0.0010 0.2727 -0.7819 + 158THR N 9894 4.567 2.681 8.446 -0.2988 -0.6863 0.3818 + 158THR HN 9895 4.663 2.696 8.464 -0.1197 -3.3150 2.1097 + 158THR CA 9896 4.512 2.797 8.384 -0.4639 0.6438 0.1693 + 158THR HA 9897 4.459 2.859 8.455 0.4809 1.9213 -0.2044 + 158THR CB 9898 4.617 2.894 8.318 0.0315 -0.2323 -0.3954 + 158THR HB 9899 4.640 2.857 8.216 -0.8472 3.0825 -1.9426 + 158THR OG1 9900 4.737 2.894 8.397 0.4488 0.4748 0.4338 + 158THR HG1 9901 4.786 2.970 8.365 -0.1323 0.2608 -1.0373 + 158THR CG2 9902 4.568 3.037 8.324 0.1249 -0.4181 0.4537 + 158THR HG21 9903 4.633 3.101 8.260 -0.3640 -0.3741 -0.0025 + 158THR HG22 9904 4.568 3.076 8.428 -3.3428 -0.2561 0.5031 + 158THR HG23 9905 4.465 3.040 8.283 0.1180 0.9800 0.5238 + 158THR C 9906 4.423 2.760 8.270 -0.0953 0.0733 0.3570 + 158THR O 9907 4.465 2.688 8.183 -0.3651 0.6089 0.5611 + 159VAL N 9908 4.303 2.828 8.259 0.2464 -0.0419 -0.0728 + 159VAL HN 9909 4.278 2.884 8.337 2.5522 -1.3113 1.6987 + 159VAL CA 9910 4.213 2.801 8.147 0.6157 -0.2022 -0.3243 + 159VAL HA 9911 4.230 2.702 8.108 -0.8000 -0.4932 -0.2571 + 159VAL CB 9912 4.062 2.816 8.181 -0.1412 0.3904 -0.0154 + 159VAL HB 9913 4.035 2.923 8.177 1.2224 0.7116 -1.8362 + 159VAL CG1 9914 3.981 2.746 8.072 -0.7495 0.6918 -0.3566 + 159VAL HG11 9915 3.873 2.741 8.097 -0.2486 -1.0071 1.7579 + 159VAL HG12 9916 4.010 2.639 8.076 1.1167 1.1934 2.2114 + 159VAL HG13 9917 3.990 2.780 7.967 -0.4705 -1.1995 -0.9828 + 159VAL CG2 9918 4.037 2.767 8.322 0.2136 -0.2426 -0.7490 + 159VAL HG21 9919 3.932 2.771 8.359 0.6397 1.3363 0.3730 + 159VAL HG22 9920 4.090 2.814 8.407 0.8675 0.4146 -1.5106 + 159VAL HG23 9921 4.065 2.660 8.333 0.1138 -0.2192 -0.2344 + 159VAL C 9922 4.246 2.897 8.025 -0.1751 -0.4128 0.4301 + 159VAL O 9923 4.216 3.013 8.036 0.3334 -0.1295 0.1402 + 160ILE N 9924 4.311 2.855 7.914 -0.0920 -0.3708 0.3396 + 160ILE HN 9925 4.309 2.758 7.894 -2.3177 -0.3229 0.0880 + 160ILE CA 9926 4.383 2.947 7.824 0.0329 -0.2359 0.2106 + 160ILE HA 9927 4.394 3.047 7.862 -0.2896 -0.5682 1.2144 + 160ILE CB 9928 4.524 2.889 7.802 0.0814 0.2064 -0.5601 + 160ILE HB 9929 4.506 2.779 7.798 -2.5849 0.5322 0.3449 + 160ILE CG2 9930 4.592 2.950 7.675 -0.8342 0.4118 0.0786 + 160ILE HG21 9931 4.540 2.933 7.579 -0.8420 -2.5991 0.5309 + 160ILE HG22 9932 4.691 2.900 7.667 -0.7334 0.3883 1.3122 + 160ILE HG23 9933 4.595 3.061 7.685 -2.9013 0.3116 3.4420 + 160ILE CG1 9934 4.614 2.914 7.933 -0.5509 0.4464 -0.0896 + 160ILE HG11 9935 4.546 2.924 8.020 1.9048 2.3091 1.7621 + 160ILE HG12 9936 4.655 3.015 7.909 -0.7273 0.1884 -1.6161 + 160ILE CD 9937 4.733 2.814 7.933 -0.5532 0.4372 -0.0640 + 160ILE HD1 9938 4.769 2.818 8.037 0.0301 1.3938 -0.2975 + 160ILE HD2 9939 4.813 2.835 7.859 -0.1024 -0.5083 0.1420 + 160ILE HD3 9940 4.696 2.711 7.911 -0.8827 0.6667 -0.6012 + 160ILE C 9941 4.311 2.959 7.691 -0.7604 0.2154 0.4045 + 160ILE O 9942 4.303 3.066 7.628 0.2991 -0.2935 0.4310 + 161GLY N 9943 4.240 2.850 7.654 -0.0537 -0.1323 -0.8005 + 161GLY HN 9944 4.226 2.773 7.716 -3.0748 -1.3601 -2.7398 + 161GLY CA 9945 4.182 2.822 7.528 -0.0889 -0.4426 0.3471 + 161GLY HA1 9946 4.141 2.722 7.533 -0.6165 -0.2286 0.3637 + 161GLY HA2 9947 4.257 2.823 7.451 0.1108 -0.1527 0.5404 + 161GLY C 9948 4.070 2.911 7.479 -0.3134 -0.3643 0.4374 + 161GLY O 9949 4.085 2.972 7.371 0.0375 0.7871 0.1887 + 162LEU N 9950 3.962 2.936 7.560 0.1679 0.2444 0.1496 + 162LEU HN 9951 3.940 2.872 7.633 -0.1774 -1.8573 -1.6933 + 162LEU CA 9952 3.865 3.035 7.525 -0.3340 -0.4042 0.0176 + 162LEU HA 9953 3.814 3.013 7.433 -1.8429 1.7905 0.2517 + 162LEU CB 9954 3.760 3.054 7.636 -0.2329 0.0501 -0.1438 + 162LEU HB1 9955 3.809 3.079 7.732 0.8121 -1.9008 -0.1261 + 162LEU HB2 9956 3.707 2.958 7.651 0.7529 -0.5222 -0.2648 + 162LEU CG 9957 3.637 3.141 7.597 0.6098 -0.0323 0.8088 + 162LEU HG 9958 3.675 3.239 7.561 0.9277 -0.6874 -0.7044 + 162LEU CD1 9959 3.557 3.095 7.477 0.0647 -0.6392 -0.0854 + 162LEU HD11 9960 3.489 3.011 7.502 0.0291 0.3665 3.8722 + 162LEU HD12 9961 3.626 3.072 7.393 0.1658 -0.6690 0.0055 + 162LEU HD13 9962 3.487 3.178 7.455 0.0400 0.3717 3.2778 + 162LEU CD2 9963 3.547 3.166 7.716 0.1121 0.0351 -0.7236 + 162LEU HD21 9964 3.611 3.185 7.804 0.0569 -0.4060 -0.5886 + 162LEU HD22 9965 3.500 3.067 7.732 1.6405 -0.6904 -0.5054 + 162LEU HD23 9966 3.473 3.248 7.705 1.5980 1.7686 1.3599 + 162LEU C 9967 3.920 3.177 7.501 -0.6898 -0.0780 0.5953 + 162LEU O 9968 3.892 3.248 7.405 0.2956 -0.0442 0.2983 + 163GLU N 9969 4.010 3.228 7.598 0.4428 -0.0752 0.7047 + 163GLU HN 9970 4.035 3.172 7.676 0.9233 -0.3939 0.3314 + 163GLU CA 9971 4.072 3.352 7.593 -0.0822 -1.2265 -0.5904 + 163GLU HA 9972 3.999 3.431 7.579 1.3151 0.0696 -0.7247 + 163GLU CB 9973 4.156 3.395 7.720 -0.1607 1.3039 -0.4490 + 163GLU HB1 9974 4.205 3.495 7.718 0.3912 1.0551 0.0645 + 163GLU HB2 9975 4.247 3.331 7.720 -0.6386 0.6106 -0.8430 + 163GLU CG 9976 4.079 3.374 7.850 0.2703 0.3793 0.0404 + 163GLU HG1 9977 4.040 3.271 7.865 0.4682 -0.1221 -2.5235 + 163GLU HG2 9978 3.986 3.435 7.841 -0.2851 -0.2833 1.1035 + 163GLU CD 9979 4.151 3.414 7.975 -0.1526 0.7999 -0.1984 + 163GLU OE1 9980 4.094 3.413 8.089 -0.6544 0.1652 -0.8240 + 163GLU OE2 9981 4.270 3.448 7.964 -0.5871 -0.3627 0.2709 + 163GLU C 9982 4.159 3.374 7.469 0.3866 0.5593 -0.4614 + 163GLU O 9983 4.154 3.478 7.407 -0.3095 0.0921 -0.3000 + 164THR N 9984 4.228 3.268 7.431 -0.1453 -0.2897 0.2361 + 164THR HN 9985 4.238 3.193 7.496 0.2648 1.2232 1.9953 + 164THR CA 9986 4.316 3.268 7.318 -0.1539 0.8812 0.3061 + 164THR HA 9987 4.367 3.363 7.322 1.9341 -0.0395 -1.6538 + 164THR CB 9988 4.429 3.162 7.315 0.6213 0.4983 -0.5941 + 164THR HB 9989 4.398 3.055 7.322 -2.2358 1.1751 -1.4699 + 164THR OG1 9990 4.512 3.178 7.435 0.2356 0.8886 0.1725 + 164THR HG1 9991 4.455 3.162 7.512 0.7509 2.3445 0.8997 + 164THR CG2 9992 4.528 3.184 7.196 -0.0102 0.4212 0.2415 + 164THR HG21 9993 4.616 3.118 7.211 1.1129 1.4101 -1.5577 + 164THR HG22 9994 4.563 3.289 7.191 0.8137 0.1106 -1.9589 + 164THR HG23 9995 4.483 3.166 7.095 0.5300 0.9971 -0.1120 + 164THR C 9996 4.241 3.258 7.188 0.3467 0.4723 0.1602 + 164THR O 9997 4.293 3.310 7.087 0.2201 -0.1867 0.0754 + 165ASN N 9998 4.124 3.186 7.184 0.5582 -0.1058 -0.1573 + 165ASN HN 9999 4.104 3.123 7.258 -1.2121 0.0229 -0.4955 + 165ASN CA10000 4.023 3.189 7.076 -0.4763 -0.2104 -0.0893 + 165ASN HA10001 4.076 3.155 6.988 0.9860 -1.0087 1.0434 + 165ASN CB10002 3.914 3.086 7.110 -0.4932 -0.0060 0.0722 + 165ASN HB110003 3.839 3.103 7.030 -0.1488 2.6993 0.2261 + 165ASN HB210004 3.854 3.108 7.201 -0.5018 2.8899 -0.5324 + 165ASN CG10005 3.961 2.944 7.096 0.0151 0.7176 -0.6115 + 165ASN OD110006 4.068 2.906 7.055 0.1669 -0.5922 0.0157 + 165ASN ND210007 3.878 2.849 7.153 -0.2463 0.0971 0.2571 + 165ASN HD2110008 3.898 2.750 7.152 0.3569 0.1786 -1.7813 + 165ASN HD2210009 3.802 2.874 7.213 -3.2505 -1.4941 -2.5567 + 165ASN C10010 3.973 3.332 7.051 -0.5097 -0.2884 0.3048 + 165ASN O10011 3.983 3.381 6.934 0.1306 0.3360 -0.2145 + 166GLN N10012 3.937 3.409 7.157 -0.6154 0.1851 0.3600 + 166GLN HN10013 3.931 3.372 7.250 -0.2271 2.4863 1.3737 + 166GLN CA10014 3.918 3.555 7.140 0.6117 0.4335 -0.6165 + 166GLN HA10015 3.848 3.566 7.058 -0.6153 1.7913 0.5464 + 166GLN CB10016 3.874 3.618 7.280 -0.0010 -0.2171 0.6953 + 166GLN HB110017 3.876 3.728 7.270 0.4696 -0.1797 1.1804 + 166GLN HB210018 3.950 3.579 7.351 -0.1767 -0.8223 0.5613 + 166GLN CG10019 3.737 3.572 7.332 1.1778 -0.7770 -0.7367 + 166GLN HG110020 3.699 3.653 7.398 1.1433 -0.6854 -0.8686 + 166GLN HG210021 3.745 3.468 7.368 1.4098 -0.3089 0.6207 + 166GLN CD10022 3.638 3.558 7.219 0.2961 -0.1885 0.9183 + 166GLN OE110023 3.599 3.449 7.171 0.3880 -0.2144 -0.1327 + 166GLN NE210024 3.596 3.672 7.159 0.0817 -0.4413 -0.3380 + 166GLN HE2110025 3.553 3.674 7.069 -0.5185 0.0744 -0.0492 + 166GLN HE2210026 3.603 3.755 7.215 -0.6767 -0.9141 0.4789 + 166GLN C10027 4.035 3.631 7.099 0.1499 -0.5809 -0.3295 + 166GLN O10028 4.031 3.728 7.018 0.0362 0.2061 0.4331 + 167ALA N10029 4.162 3.601 7.149 -0.0370 0.1105 0.2991 + 167ALA HN10030 4.167 3.516 7.202 -1.0672 -0.0625 0.1574 + 167ALA CA10031 4.281 3.674 7.101 -0.2946 0.2049 -0.1763 + 167ALA HA10032 4.253 3.778 7.103 -1.6328 -0.0751 -2.1861 + 167ALA CB10033 4.395 3.629 7.197 -0.2343 -0.9184 0.0128 + 167ALA HB110034 4.367 3.662 7.299 0.5425 -0.8029 0.1947 + 167ALA HB210035 4.488 3.685 7.169 -0.7167 -0.0106 0.1845 + 167ALA HB310036 4.427 3.523 7.191 -0.1148 -1.0284 2.0499 + 167ALA C10037 4.310 3.642 6.949 0.4960 1.0123 -0.2455 + 167ALA O10038 4.344 3.734 6.877 0.2066 0.5963 -0.3041 + 168LEU N10039 4.288 3.515 6.905 0.7280 0.3665 0.1992 + 168LEU HN10040 4.262 3.442 6.968 1.9664 -1.3432 -1.1572 + 168LEU CA10041 4.305 3.478 6.763 -0.5423 0.3130 0.3397 + 168LEU HA10042 4.397 3.519 6.724 -1.0945 1.4844 0.2197 + 168LEU CB10043 4.300 3.322 6.758 -0.2067 -0.2323 0.1443 + 168LEU HB110044 4.227 3.280 6.831 -0.7192 1.9231 0.9541 + 168LEU HB210045 4.403 3.297 6.792 -0.3373 -0.6613 0.2383 + 168LEU CG10046 4.284 3.257 6.618 -0.2980 -0.6629 0.1083 + 168LEU HG10047 4.187 3.299 6.582 0.4035 1.4863 0.5861 + 168LEU CD110048 4.402 3.299 6.521 0.2135 0.1079 0.3886 + 168LEU HD1110049 4.396 3.250 6.422 -0.9017 -0.2557 0.6145 + 168LEU HD1210050 4.499 3.274 6.568 1.3812 0.9260 -1.4901 + 168LEU HD1310051 4.393 3.408 6.498 2.0702 0.6338 1.8957 + 168LEU CD210052 4.271 3.106 6.624 0.2409 0.4757 -0.4554 + 168LEU HD2110053 4.370 3.057 6.636 0.6030 1.4012 0.4915 + 168LEU HD2210054 4.242 3.068 6.524 1.9474 0.2009 -0.8741 + 168LEU HD2310055 4.203 3.067 6.703 -0.1273 2.6725 0.4002 + 168LEU C10056 4.187 3.533 6.675 0.3601 -0.6995 0.0919 + 168LEU O10057 4.201 3.568 6.556 0.1372 -0.0335 0.1939 + 169TRP N10058 4.063 3.547 6.726 -0.5984 -0.2091 -0.1791 + 169TRP HN10059 4.040 3.498 6.810 1.6587 -0.0766 0.5920 + 169TRP CA10060 3.957 3.622 6.658 -0.0023 0.1255 -0.1601 + 169TRP HA10061 3.955 3.596 6.553 -1.6592 2.1342 -0.7032 + 169TRP CB10062 3.821 3.601 6.722 -0.1911 0.6128 -0.6965 + 169TRP HB110063 3.840 3.640 6.824 1.2520 2.3619 -1.5773 + 169TRP HB210064 3.807 3.491 6.709 -1.7522 0.7885 -0.6916 + 169TRP CG10065 3.707 3.681 6.663 0.1998 0.3292 0.0334 + 169TRP CD110066 3.626 3.771 6.734 0.2928 -0.2334 0.3044 + 169TRP HD110067 3.620 3.785 6.841 -0.4992 0.3415 0.1945 + 169TRP NE110068 3.538 3.831 6.651 0.6778 -0.4677 0.5611 + 169TRP HE110069 3.500 3.919 6.671 1.1542 -0.3837 1.1426 + 169TRP CE210070 3.558 3.781 6.518 -0.2303 -0.2321 0.3029 + 169TRP CD210071 3.670 3.692 6.523 -0.1482 -0.2316 -0.0366 + 169TRP CE310072 3.721 3.641 6.403 -0.1414 -0.1871 -0.5219 + 169TRP HE310073 3.797 3.565 6.404 0.3774 0.3106 0.9099 + 169TRP CZ310074 3.654 3.678 6.284 0.9336 -0.3472 -0.6552 + 169TRP HZ310075 3.679 3.628 6.192 0.3034 -0.5824 -0.6992 + 169TRP CZ210076 3.486 3.808 6.404 0.0337 -0.1819 0.1472 + 169TRP HZ210077 3.400 3.871 6.388 0.6660 0.3725 -1.2059 + 169TRP CH210078 3.535 3.753 6.287 -0.7357 0.0357 0.2040 + 169TRP HH210079 3.481 3.768 6.195 -2.6345 2.2927 1.5662 + 169TRP C10080 3.990 3.773 6.648 0.5185 -0.5256 0.9161 + 169TRP O10081 3.962 3.842 6.545 0.0998 0.3031 0.3170 + 170LEU N10082 4.059 3.835 6.753 0.1595 -0.2295 -0.3404 + 170LEU HN10083 4.076 3.786 6.838 0.7187 1.7001 0.7201 + 170LEU CA10084 4.101 3.974 6.749 0.1493 -0.4776 0.4737 + 170LEU HA10085 4.020 4.037 6.717 1.6747 1.8348 0.9286 + 170LEU CB10086 4.145 4.015 6.892 -1.0470 -1.1396 -0.7430 + 170LEU HB110087 4.197 3.938 6.953 2.1881 3.4644 3.0401 + 170LEU HB210088 4.052 4.033 6.948 -0.5425 -1.9347 0.3754 + 170LEU CG10089 4.236 4.146 6.898 0.6626 0.1234 0.2322 + 170LEU HG10090 4.320 4.130 6.826 -0.4592 -1.1591 -0.8355 + 170LEU CD110091 4.142 4.254 6.848 0.1498 -0.2994 -0.0045 + 170LEU HD1110092 4.187 4.354 6.866 0.1168 -0.2467 -0.2122 + 170LEU HD1210093 4.045 4.245 6.901 0.3603 -0.9566 0.2836 + 170LEU HD1310094 4.112 4.246 6.741 0.4903 -1.1568 -0.0478 + 170LEU CD210095 4.282 4.171 7.044 -0.5935 -0.5581 -0.0635 + 170LEU HD2110096 4.329 4.272 7.044 0.3695 -0.9756 0.8182 + 170LEU HD2210097 4.355 4.099 7.087 1.1002 -0.2101 -2.1749 + 170LEU HD2310098 4.197 4.178 7.116 -0.5179 -2.0224 0.1942 + 170LEU C10099 4.210 3.990 6.645 -0.6676 -0.1649 0.2121 + 170LEU O10100 4.208 4.074 6.553 0.0929 0.6264 0.7162 + 171GLU N10101 4.318 3.902 6.658 0.4714 0.1256 0.9114 + 171GLU HN10102 4.316 3.824 6.719 -2.3656 -0.3367 0.3683 + 171GLU CA10103 4.435 3.903 6.571 0.1739 -0.2200 -0.2592 + 171GLU HA10104 4.479 3.998 6.595 -0.2335 0.0764 -0.6477 + 171GLU CB10105 4.529 3.788 6.612 -0.3380 0.0831 0.2741 + 171GLU HB110106 4.480 3.699 6.567 -0.9640 1.0019 -0.9119 + 171GLU HB210107 4.533 3.770 6.722 -0.0965 -1.6032 0.0182 + 171GLU CG10108 4.664 3.811 6.555 -0.2754 0.3193 -0.2492 + 171GLU HG110109 4.659 3.829 6.446 -1.8362 0.5262 -0.1710 + 171GLU HG210110 4.730 3.722 6.566 -1.0356 -0.2714 -0.3374 + 171GLU CD10111 4.749 3.920 6.624 -0.2567 0.2002 -0.0924 + 171GLU OE110112 4.842 3.886 6.697 0.4131 0.3488 -0.2332 + 171GLU OE210113 4.726 4.041 6.602 0.0123 -0.1087 -0.1011 + 171GLU C10114 4.402 3.901 6.424 -0.6099 -0.4612 -0.6507 + 171GLU O10115 4.463 3.966 6.337 0.3342 0.3132 -0.3089 + 172ILE N10116 4.300 3.828 6.384 0.0334 0.3176 -0.0203 + 172ILE HN10117 4.256 3.770 6.452 -0.1060 0.3803 -0.0561 + 172ILE CA10118 4.239 3.823 6.251 0.3603 -0.9094 0.0731 + 172ILE HA10119 4.314 3.799 6.178 0.3975 0.2404 -0.2914 + 172ILE CB10120 4.139 3.710 6.228 0.2338 -0.5090 0.1927 + 172ILE HB10121 4.079 3.701 6.321 -0.7612 -0.7923 -0.4597 + 172ILE CG210122 4.036 3.729 6.113 -0.3479 0.2716 0.3644 + 172ILE HG2110123 3.968 3.813 6.139 1.3696 1.0365 2.8329 + 172ILE HG2210124 3.977 3.640 6.084 -1.6322 0.2762 2.7099 + 172ILE HG2310125 4.090 3.768 6.024 -0.6902 2.3468 1.0029 + 172ILE CG110126 4.213 3.577 6.214 -0.1495 -0.2135 0.5952 + 172ILE HG1110127 4.308 3.593 6.269 0.6147 1.8917 -1.1675 + 172ILE HG1210128 4.235 3.570 6.105 -1.7384 1.7134 0.1022 + 172ILE CD10129 4.128 3.453 6.260 -0.7632 -0.1557 -0.0245 + 172ILE HD110130 4.196 3.365 6.257 -0.6974 -0.1650 1.2814 + 172ILE HD210131 4.044 3.434 6.190 -1.3408 -1.6010 1.0328 + 172ILE HD310132 4.095 3.475 6.363 1.8325 0.8710 0.6800 + 172ILE C10133 4.186 3.956 6.208 0.4219 0.3431 0.1221 + 172ILE O10134 4.203 3.999 6.096 0.3537 0.2057 -0.0641 + 173ILE N10135 4.104 4.017 6.294 -0.1864 0.5899 -0.0696 + 173ILE HN10136 4.070 3.978 6.379 -0.2559 0.5778 -0.1031 + 173ILE CA10137 4.036 4.143 6.263 0.0133 0.4709 0.3251 + 173ILE HA10138 3.982 4.133 6.170 -2.2291 -0.5017 1.6641 + 173ILE CB10139 3.920 4.184 6.359 -0.6514 -0.2470 0.0766 + 173ILE HB10140 3.957 4.170 6.463 -1.4190 -0.9583 0.2579 + 173ILE CG210141 3.878 4.326 6.335 -0.5565 -0.3766 -0.2925 + 173ILE HG2110142 3.846 4.344 6.230 -0.8786 -1.5514 -0.4108 + 173ILE HG2210143 3.952 4.403 6.366 0.4358 -0.2607 -2.7408 + 173ILE HG2310144 3.789 4.355 6.394 -0.2474 0.9627 -0.4638 + 173ILE CG110145 3.802 4.086 6.329 0.2044 0.1131 -0.3097 + 173ILE HG1110146 3.819 3.977 6.346 1.6389 0.1762 -1.1832 + 173ILE HG1210147 3.769 4.093 6.222 0.0789 1.2821 -0.2001 + 173ILE CD10148 3.685 4.112 6.420 0.5249 0.5803 0.0447 + 173ILE HD110149 3.610 4.032 6.400 -0.5810 1.8178 -0.8643 + 173ILE HD210150 3.634 4.210 6.407 -1.7505 -0.0421 3.2044 + 173ILE HD310151 3.714 4.105 6.527 -0.1931 0.8865 0.2615 + 173ILE C10152 4.129 4.258 6.241 -0.4481 0.3364 -0.4066 + 173ILE O10153 4.135 4.320 6.134 0.6273 0.4787 0.2150 + 174CYS N10154 4.226 4.284 6.331 -0.0861 0.1794 0.5479 + 174CYS HN10155 4.230 4.239 6.420 -0.0359 -0.5524 0.1781 + 174CYS CA10156 4.330 4.380 6.305 0.4788 0.5308 -0.0917 + 174CYS HA10157 4.272 4.468 6.282 -0.2966 -0.1596 -0.8456 + 174CYS CB10158 4.424 4.413 6.429 -0.3785 0.1274 0.1311 + 174CYS HB110159 4.352 4.456 6.501 -1.0955 2.1604 -1.6851 + 174CYS HB210160 4.497 4.492 6.403 -0.7466 -0.1147 -1.8530 + 174CYS SG10161 4.495 4.269 6.509 -0.1903 -0.3916 0.2126 + 174CYS HG110162 4.599 4.253 6.428 0.1440 -1.9745 0.9063 + 174CYS C10163 4.422 4.347 6.191 0.3810 -0.5043 -0.4327 + 174CYS O10164 4.448 4.443 6.116 -0.3190 0.4572 -0.1702 + 175GLY N10165 4.460 4.218 6.172 -0.7858 -0.8180 0.2159 + 175GLY HN10166 4.428 4.154 6.242 0.0807 0.5655 1.9690 + 175GLY CA10167 4.536 4.168 6.056 0.3068 -0.1579 0.0691 + 175GLY HA110168 4.539 4.062 6.073 -1.7200 -0.6024 -1.9704 + 175GLY HA210169 4.633 4.217 6.055 -0.4160 1.3727 1.2672 + 175GLY C10170 4.468 4.184 5.924 0.1066 0.1539 0.2001 + 175GLY O10171 4.527 4.228 5.829 0.3831 -0.3286 0.0764 + 176PHE N10172 4.333 4.165 5.922 0.4689 -0.2892 0.0371 + 176PHE HN10173 4.296 4.137 6.010 -0.2993 -0.1667 -0.2457 + 176PHE CA10174 4.256 4.182 5.799 0.2617 0.1025 -1.0280 + 176PHE HA10175 4.304 4.114 5.729 1.5659 -1.1663 1.0028 + 176PHE CB10176 4.116 4.113 5.814 -0.1611 -0.3023 0.6503 + 176PHE HB110177 4.066 4.147 5.907 -3.2230 1.1887 -1.4070 + 176PHE HB210178 4.123 4.002 5.813 1.6973 -0.2252 -0.4230 + 176PHE CG10179 4.015 4.156 5.709 0.6480 -0.3740 0.1861 + 176PHE CD110180 3.998 4.087 5.589 -0.3617 -0.4912 -0.4479 + 176PHE HD110181 4.064 4.003 5.578 -0.6998 -0.7904 -0.2079 + 176PHE CE110182 3.889 4.114 5.502 0.8487 -0.0021 0.0306 + 176PHE HE110183 3.887 4.058 5.410 -2.0005 -1.4250 0.8499 + 176PHE CZ10184 3.814 4.228 5.522 1.1700 0.2435 -0.0778 + 176PHE HZ10185 3.751 4.264 5.442 -0.1951 -0.7389 0.5213 + 176PHE CD210186 3.930 4.260 5.735 0.5484 -0.4282 0.2036 + 176PHE HD210187 3.931 4.311 5.830 0.4578 0.6556 -0.3638 + 176PHE CE210188 3.826 4.295 5.639 0.0524 -0.3744 -0.1736 + 176PHE HE210189 3.746 4.361 5.669 0.0353 -1.7210 3.1339 + 176PHE C10190 4.264 4.328 5.754 0.8365 0.5564 -0.1347 + 176PHE O10191 4.306 4.356 5.643 0.0290 0.3511 0.3488 + 177VAL N10192 4.243 4.423 5.850 0.4770 0.1768 -0.5797 + 177VAL HN10193 4.212 4.395 5.940 1.3514 1.7085 0.2301 + 177VAL CA10194 4.251 4.566 5.834 0.1643 -0.2728 -0.7894 + 177VAL HA10195 4.182 4.606 5.761 1.0091 0.2804 -1.3119 + 177VAL CB10196 4.221 4.638 5.964 0.9299 -0.3390 0.2212 + 177VAL HB10197 4.278 4.590 6.047 -0.5726 -1.3011 0.7386 + 177VAL CG110198 4.248 4.784 5.954 0.1891 0.1875 0.3202 + 177VAL HG1110199 4.210 4.831 5.861 0.6366 0.7623 0.4251 + 177VAL HG1210200 4.356 4.807 5.953 -0.0206 1.2055 -0.7445 + 177VAL HG1310201 4.203 4.828 6.045 1.9480 -0.6610 1.6642 + 177VAL CG210202 4.074 4.621 6.006 -0.2653 -0.0984 0.1950 + 177VAL HG2110203 4.010 4.670 5.930 0.5988 -0.3370 -0.7130 + 177VAL HG2210204 4.052 4.660 6.107 0.6538 0.2926 0.2480 + 177VAL HG2310205 4.032 4.518 5.998 -2.0058 0.6875 -1.6944 + 177VAL C10206 4.395 4.605 5.792 0.7451 0.0668 0.3669 + 177VAL O10207 4.410 4.685 5.700 -0.5468 0.0639 -0.2198 + 178PHE N10208 4.505 4.551 5.851 -0.2092 0.7245 -0.0131 + 178PHE HN10209 4.497 4.493 5.932 -2.5912 -0.5523 -1.0802 + 178PHE CA10210 4.641 4.588 5.801 -0.2440 -1.1738 0.4526 + 178PHE HA10211 4.647 4.694 5.817 -0.5794 -1.1098 0.1687 + 178PHE CB10212 4.743 4.521 5.895 0.3634 0.6229 -0.6775 + 178PHE HB110213 4.722 4.412 5.903 1.4563 0.3810 -0.9665 + 178PHE HB210214 4.733 4.568 5.995 -0.7397 0.3499 -0.6501 + 178PHE CG10215 4.891 4.522 5.855 0.5467 0.2618 0.2082 + 178PHE CD110216 4.964 4.401 5.847 0.4695 -0.3996 -0.4119 + 178PHE HD110217 4.917 4.315 5.893 -1.7196 2.2107 2.6425 + 178PHE CE110218 5.091 4.397 5.787 0.4399 0.7804 -0.2761 + 178PHE HE110219 5.146 4.305 5.778 -0.6776 -0.2982 2.6801 + 178PHE CZ10220 5.149 4.515 5.728 -0.5295 0.7862 -0.0904 + 178PHE HZ10221 5.244 4.508 5.677 1.0812 -0.2150 2.8129 + 178PHE CD210222 4.947 4.635 5.800 0.4360 0.0186 -0.3929 + 178PHE HD210223 4.890 4.727 5.804 0.2250 -0.1562 1.3946 + 178PHE CE210224 5.071 4.631 5.741 -1.0255 -0.1676 0.2950 + 178PHE HE210225 5.111 4.724 5.704 -1.6464 -0.7258 -1.9052 + 178PHE C10226 4.660 4.561 5.654 0.6144 -0.4902 0.3703 + 178PHE O10227 4.705 4.643 5.575 -0.1157 -0.0710 -0.4133 + 179LEU N10228 4.615 4.451 5.605 -0.2769 -0.4321 -0.1899 + 179LEU HN10229 4.554 4.397 5.663 -1.9215 1.6717 0.1502 + 179LEU CA10230 4.642 4.408 5.466 1.1206 -0.6122 -0.1189 + 179LEU HA10231 4.744 4.440 5.452 1.1870 -0.5978 0.3718 + 179LEU CB10232 4.622 4.253 5.452 0.1890 -0.1568 0.3349 + 179LEU HB110233 4.623 4.220 5.346 -1.5744 -1.8952 0.8161 + 179LEU HB210234 4.523 4.223 5.491 -0.8183 0.8585 -1.3200 + 179LEU CG10235 4.733 4.172 5.522 0.5397 -0.0993 1.0840 + 179LEU HG10236 4.751 4.209 5.626 -1.1833 0.0993 1.3372 + 179LEU CD110237 4.681 4.026 5.543 -0.5530 0.2397 -0.0083 + 179LEU HD1110238 4.756 3.966 5.599 0.2136 1.2336 0.0460 + 179LEU HD1210239 4.642 3.973 5.454 -1.6045 0.9610 0.0003 + 179LEU HD1310240 4.597 4.040 5.615 -0.2500 3.2092 -0.0904 + 179LEU CD210241 4.866 4.178 5.441 0.2788 -0.1855 -0.4972 + 179LEU HD2110242 4.854 4.164 5.331 2.9636 1.0209 -1.0290 + 179LEU HD2210243 4.933 4.098 5.478 1.0645 2.1149 3.7445 + 179LEU HD2310244 4.929 4.268 5.456 1.2912 -0.6618 -1.6516 + 179LEU C10245 4.552 4.496 5.369 -0.3740 -0.5619 -0.6662 + 179LEU O10246 4.605 4.547 5.274 0.1757 0.2855 0.1629 + 180PHE N10247 4.420 4.517 5.401 0.1720 -0.0241 0.3338 + 180PHE HN10248 4.377 4.467 5.476 0.1154 2.4773 2.0835 + 180PHE CA10249 4.334 4.610 5.332 0.0938 0.0237 0.0805 + 180PHE HA10250 4.327 4.577 5.229 -1.0427 0.1759 0.0973 + 180PHE CB10251 4.201 4.590 5.401 0.8928 0.0369 0.0023 + 180PHE HB110252 4.214 4.573 5.510 -0.1606 2.7774 0.6338 + 180PHE HB210253 4.157 4.496 5.363 0.8321 -0.0001 0.1631 + 180PHE CG10254 4.099 4.701 5.401 0.3226 -0.2984 -0.2094 + 180PHE CD110255 4.059 4.764 5.515 0.0186 -0.0102 -0.2152 + 180PHE HD110256 4.097 4.731 5.611 -1.4263 0.3890 0.5297 + 180PHE CE110257 3.956 4.861 5.520 0.3613 -0.0356 -0.0080 + 180PHE HE110258 3.929 4.896 5.618 0.5701 0.1408 -0.0103 + 180PHE CZ10259 3.897 4.897 5.394 0.0059 -0.1611 -0.5068 + 180PHE HZ10260 3.812 4.963 5.399 -0.0032 -0.1647 -0.6280 + 180PHE CD210261 4.047 4.755 5.277 0.0706 -0.1706 0.0386 + 180PHE HD210262 4.075 4.710 5.183 -0.9731 -0.0136 -0.3591 + 180PHE CE210263 3.946 4.844 5.276 -0.0525 -0.2457 0.2428 + 180PHE HE210264 3.910 4.884 5.183 -1.2649 0.5384 1.0155 + 180PHE C10265 4.374 4.759 5.327 0.2012 -0.3006 0.2539 + 180PHE O10266 4.391 4.820 5.218 0.0434 -0.4262 0.2254 + 181ALA N10267 4.413 4.818 5.442 -0.2007 0.6646 0.4538 + 181ALA HN10268 4.421 4.767 5.527 -0.2414 -0.9818 -0.4856 + 181ALA CA10269 4.454 4.951 5.452 -0.2200 -0.1271 0.1957 + 181ALA HA10270 4.421 5.007 5.366 -0.3538 0.7344 0.7916 + 181ALA CB10271 4.384 4.997 5.586 0.4868 -0.6244 -0.8598 + 181ALA HB110272 4.283 4.952 5.593 0.1278 0.4014 1.3437 + 181ALA HB210273 4.380 5.107 5.601 -0.3628 -0.5089 -1.8755 + 181ALA HB310274 4.431 4.950 5.676 -0.4334 -1.2546 -0.6978 + 181ALA C10275 4.605 4.990 5.464 0.1143 0.3855 -0.6873 + 181ALA O10276 4.643 5.103 5.491 0.4019 1.1790 0.2829 + 182SER N10277 4.691 4.897 5.423 -0.1340 0.3997 -0.7868 + 182SER HN10278 4.658 4.803 5.414 4.0354 -1.4624 0.6357 + 182SER CA10279 4.831 4.933 5.403 -0.0645 0.0802 0.5572 + 182SER HA10280 4.846 5.036 5.372 0.2205 -0.6080 -1.7418 + 182SER CB10281 4.918 4.915 5.525 0.6792 -0.5841 0.5422 + 182SER HB110282 4.936 4.808 5.551 0.1914 -1.3697 -2.0174 + 182SER HB210283 4.868 4.964 5.611 2.8501 0.3803 1.3295 + 182SER OG10284 5.046 4.976 5.518 0.5943 -0.5049 -0.0560 + 182SER HG110285 5.044 5.066 5.553 -0.3713 -0.8213 0.7285 + 182SER C10286 4.883 4.858 5.275 -0.5066 -0.2667 0.2126 + 182SER O10287 4.881 4.907 5.162 -0.3099 0.2964 0.0900 + 183VAL N10288 4.915 4.730 5.292 -0.1264 -0.2081 -0.2241 + 183VAL HN10289 4.890 4.690 5.379 -0.9274 0.5688 -0.0777 + 183VAL CA10290 4.982 4.646 5.194 -0.1845 0.6875 -0.4600 + 183VAL HA10291 5.085 4.677 5.190 -0.0456 0.6181 1.4056 + 183VAL CB10292 4.988 4.507 5.251 -0.0530 0.0044 0.5287 + 183VAL HB10293 4.885 4.466 5.254 -0.5771 1.2193 -0.2504 + 183VAL CG110294 5.072 4.419 5.152 -0.4363 0.6669 -0.4227 + 183VAL HG1110295 5.178 4.450 5.160 0.8971 -3.6803 1.8627 + 183VAL HG1210296 5.030 4.400 5.051 1.8909 0.1074 -1.3454 + 183VAL HG1310297 5.070 4.323 5.207 -0.8376 1.8681 1.7813 + 183VAL CG210298 5.065 4.517 5.381 -0.5785 0.2813 0.7342 + 183VAL HG2110299 5.009 4.573 5.459 -0.5586 -0.1189 1.0414 + 183VAL HG2210300 5.165 4.565 5.374 -0.7769 0.6024 0.0327 + 183VAL HG2310301 5.076 4.413 5.417 -0.6842 -0.5294 -1.4127 + 183VAL C10302 4.921 4.649 5.050 -0.0572 0.3694 -1.1425 + 183VAL O10303 4.993 4.663 4.952 -0.2286 -0.3770 0.2111 + 184TRP N10304 4.792 4.638 5.040 -0.3556 0.0856 -0.1013 + 184TRP HN10305 4.745 4.617 5.125 -0.4449 0.5732 -0.0280 + 184TRP CA10306 4.713 4.639 4.916 -0.5690 -0.2762 0.1670 + 184TRP HA10307 4.746 4.557 4.854 -0.3776 -0.8888 1.0550 + 184TRP CB10308 4.559 4.605 4.944 -0.4444 -0.0203 0.8400 + 184TRP HB110309 4.535 4.690 5.012 -1.6231 -1.4442 2.3078 + 184TRP HB210310 4.551 4.521 5.017 0.1109 -0.5580 0.2933 + 184TRP CG10311 4.466 4.591 4.831 -0.1810 0.1440 -0.0378 + 184TRP CD110312 4.489 4.536 4.708 0.2427 0.5412 0.1635 + 184TRP HD110313 4.577 4.481 4.676 0.2055 0.2488 0.5602 + 184TRP NE110314 4.374 4.548 4.625 -0.3682 -0.4062 -0.3499 + 184TRP HE110315 4.365 4.510 4.536 -0.4354 -0.1616 -0.4478 + 184TRP CE210316 4.281 4.623 4.693 0.3272 -0.8788 -0.4712 + 184TRP CD210317 4.341 4.655 4.823 -0.0355 -0.2918 0.3819 + 184TRP CE310318 4.263 4.738 4.911 0.4332 -0.0233 0.6678 + 184TRP HE310319 4.301 4.751 5.012 0.4511 0.5161 0.5927 + 184TRP CZ310320 4.142 4.795 4.862 0.2582 0.0631 -0.0822 + 184TRP HZ310321 4.086 4.865 4.923 0.0418 0.6609 -0.9446 + 184TRP CZ210322 4.157 4.671 4.648 0.0967 -0.3738 -0.0595 + 184TRP HZ210323 4.114 4.654 4.550 0.6232 2.3808 -0.8698 + 184TRP CH210324 4.092 4.760 4.736 0.1213 0.5281 0.5961 + 184TRP HH210325 4.012 4.819 4.695 -2.2920 -1.9484 1.4581 + 184TRP C10326 4.724 4.776 4.845 0.4486 0.9775 -0.8981 + 184TRP O10327 4.720 4.777 4.723 0.3598 0.6342 -0.2982 + 185MET N10328 4.746 4.880 4.917 -0.1205 0.0417 -0.6571 + 185MET HN10329 4.764 4.872 5.014 -0.1388 -0.0777 -0.6637 + 185MET CA10330 4.752 5.017 4.876 0.2248 -0.6318 0.4378 + 185MET HA10331 4.712 5.026 4.776 0.2385 -1.9478 0.3043 + 185MET CB10332 4.670 5.103 4.973 -0.7350 0.8594 -0.0558 + 185MET HB110333 4.668 5.212 4.957 0.2933 0.8778 -0.1480 + 185MET HB210334 4.719 5.074 5.069 -0.2306 0.8719 -0.3049 + 185MET CG10335 4.523 5.059 4.980 -0.2483 0.2756 0.0486 + 185MET HG110336 4.467 5.123 5.051 -0.1611 -2.5706 2.8822 + 185MET HG210337 4.521 4.959 5.027 1.0329 -0.0458 -0.5241 + 185MET SD10338 4.441 5.040 4.821 0.5082 0.3464 -0.1313 + 185MET CE10339 4.480 5.205 4.765 -0.1902 -0.0635 0.2702 + 185MET HE110340 4.590 5.211 4.755 -0.1028 0.6527 1.3987 + 185MET HE210341 4.456 5.288 4.836 -0.8403 0.8725 -1.0027 + 185MET HE310342 4.434 5.243 4.672 -1.1076 -0.6022 0.4895 + 185MET C10343 4.900 5.066 4.871 -0.2445 0.1590 0.0209 + 185MET O10344 4.932 5.177 4.835 0.0193 -0.0257 -0.5697 + 186ALA N10345 4.997 4.978 4.901 0.0613 -0.2386 0.1330 + 186ALA HN10346 4.965 4.886 4.921 -0.1746 -0.0396 0.6978 + 186ALA CA10347 5.135 5.010 4.911 -0.7496 0.5325 -0.2403 + 186ALA HA10348 5.141 5.112 4.945 -1.1333 -0.2660 2.4527 + 186ALA CB10349 5.190 4.916 5.022 -0.3140 0.1456 -0.1344 + 186ALA HB110350 5.126 4.928 5.112 -0.1605 0.0598 -0.0135 + 186ALA HB210351 5.297 4.943 5.035 0.0316 -1.5398 0.7604 + 186ALA HB310352 5.191 4.811 4.984 -0.4562 0.2836 -0.5314 + 186ALA C10353 5.218 5.012 4.786 0.2194 0.1546 0.2739 + 186ALA O10354 5.335 5.048 4.786 0.4324 0.2958 0.6376 + 187PHE N10355 5.158 4.978 4.676 0.1895 0.3619 -0.0197 + 187PHE HN10356 5.065 4.942 4.669 -0.5904 1.7410 2.1516 + 187PHE CA10357 5.215 4.979 4.543 -0.1003 0.2594 0.1523 + 187PHE HA10358 5.323 4.972 4.552 -0.0787 -0.3100 -0.4895 + 187PHE CB10359 5.159 4.860 4.458 -0.0920 -0.4941 -0.1800 + 187PHE HB110360 5.188 4.872 4.352 -0.2545 3.6056 0.0868 + 187PHE HB210361 5.048 4.863 4.453 -0.0961 1.1377 0.3363 + 187PHE CG10362 5.221 4.732 4.511 0.1516 -0.3123 -0.2091 + 187PHE CD110363 5.136 4.645 4.565 -0.2512 0.4168 0.9630 + 187PHE HD110364 5.032 4.672 4.580 -0.3348 0.4254 0.3942 + 187PHE CE110365 5.183 4.519 4.619 0.4341 -0.1421 0.4349 + 187PHE HE110366 5.114 4.453 4.668 -0.3245 -1.7345 -2.5162 + 187PHE CZ10367 5.316 4.488 4.597 0.4141 -0.3301 -0.4464 + 187PHE HZ10368 5.351 4.388 4.622 -0.5291 -1.0698 -1.9376 + 187PHE CD210369 5.355 4.701 4.488 0.0265 0.1621 -0.4036 + 187PHE HD210370 5.412 4.777 4.438 -0.0293 0.0217 -0.6825 + 187PHE CE210371 5.410 4.577 4.533 0.6138 0.3649 -0.1316 + 187PHE HE210372 5.514 4.559 4.509 1.0530 -0.2264 1.9853 + 187PHE C10373 5.196 5.110 4.469 0.9457 0.6627 0.1795 + 187PHE O10374 5.084 5.165 4.462 0.6865 0.5275 0.4051 + 188ASP N10375 5.307 5.159 4.409 -0.3928 -0.0168 0.5173 + 188ASP HN10376 5.397 5.122 4.428 -0.8771 -1.6099 -0.1495 + 188ASP CA10377 5.312 5.267 4.315 0.2615 -0.3624 0.0144 + 188ASP HA10378 5.247 5.345 4.350 -0.2458 -0.4070 -0.7941 + 188ASP CB10379 5.463 5.323 4.320 0.1722 -0.3907 -0.3957 + 188ASP HB110380 5.512 5.247 4.254 -0.6632 -2.1216 0.8900 + 188ASP HB210381 5.504 5.311 4.422 0.9807 -2.1428 -0.8845 + 188ASP CG10382 5.481 5.464 4.268 -0.7245 -0.0024 -0.1909 + 188ASP OD110383 5.375 5.522 4.238 0.4437 -0.3991 0.2547 + 188ASP OD210384 5.594 5.521 4.247 -0.3797 0.0360 -0.2426 + 188ASP C10385 5.268 5.221 4.173 0.3663 0.8655 -0.3420 + 188ASP O10386 5.225 5.104 4.149 0.1964 0.4151 -1.1427 + 189HSD N10387 5.271 5.308 4.073 -0.4138 -0.7376 0.3962 + 189HSD HN10388 5.311 5.397 4.090 0.4566 -0.8959 -0.7069 + 189HSD CA10389 5.243 5.265 3.932 0.0571 -0.1223 -0.5518 + 189HSD HA10390 5.183 5.176 3.934 -3.6982 2.2328 0.5616 + 189HSD CB10391 5.170 5.380 3.857 0.9549 -0.0692 -0.4114 + 189HSD HB110392 5.140 5.343 3.756 -1.9463 0.0406 0.3141 + 189HSD HB210393 5.234 5.469 3.837 0.4965 0.6025 0.9885 + 189HSD ND110394 4.989 5.556 3.903 0.1401 0.1834 0.1062 + 189HSD HD110395 5.023 5.622 3.836 0.3421 -1.7327 -1.8131 + 189HSD CG10396 5.041 5.426 3.916 -0.1290 -0.3364 0.0760 + 189HSD CE110397 4.881 5.563 3.982 0.8144 0.3948 -0.3283 + 189HSD HE110398 4.813 5.649 3.982 -0.4222 -0.5092 1.8997 + 189HSD NE210399 4.851 5.447 4.043 0.4208 -0.4163 0.1919 + 189HSD CD210400 4.958 5.363 4.005 -0.2510 0.2820 -0.8571 + 189HSD HD210401 4.976 5.272 4.062 0.4286 0.4444 -0.7997 + 189HSD C10402 5.374 5.246 3.864 -0.4061 0.4970 0.1462 + 189HSD O10403 5.382 5.171 3.768 -0.1842 -0.4062 0.4856 + 190ARG N10404 5.487 5.300 3.917 -0.9579 0.1156 0.1693 + 190ARG HN10405 5.478 5.357 3.999 0.1810 -1.0877 1.1824 + 190ARG CA10406 5.616 5.262 3.879 0.2146 -0.7532 0.1266 + 190ARG HA10407 5.645 5.297 3.781 3.6182 0.0439 1.2736 + 190ARG CB10408 5.720 5.343 3.961 -0.4563 0.2326 0.1593 + 190ARG HB110409 5.822 5.300 3.948 -0.1348 0.7779 0.7709 + 190ARG HB210410 5.683 5.335 4.066 -0.5043 0.1983 0.1395 + 190ARG CG10411 5.721 5.492 3.921 0.1175 -0.2417 0.0267 + 190ARG HG110412 5.627 5.527 3.968 -2.1150 -1.0275 -3.4372 + 190ARG HG210413 5.702 5.503 3.812 -1.9202 -0.4209 0.3225 + 190ARG CD10414 5.834 5.583 3.977 -0.0987 0.0870 0.5000 + 190ARG HD110415 5.813 5.689 3.952 -0.4593 0.4259 2.1480 + 190ARG HD210416 5.929 5.563 3.922 -0.0718 0.2222 0.4978 + 190ARG NE10417 5.843 5.580 4.127 -0.1930 0.3828 -0.4943 + 190ARG HE10418 5.756 5.571 4.176 0.9109 -0.5128 1.4145 + 190ARG CZ10419 5.947 5.554 4.201 -0.3765 -1.0087 -0.0895 + 190ARG NH110420 5.937 5.539 4.328 0.3707 -0.8194 -0.3514 + 190ARG HH1110421 5.850 5.528 4.377 0.6900 0.0923 0.4410 + 190ARG HH1210422 6.019 5.518 4.381 0.2473 0.1765 0.2633 + 190ARG NH210423 6.059 5.544 4.141 -0.0531 -0.1077 -0.1112 + 190ARG HH2110424 6.062 5.562 4.043 0.9837 1.2386 0.1458 + 190ARG HH2210425 6.140 5.511 4.191 -0.3452 -0.1157 0.3581 + 190ARG C10426 5.646 5.119 3.888 -0.4531 0.1812 -0.4451 + 190ARG O10427 5.623 5.060 3.994 -0.9467 -0.2508 -0.2507 + 191GLN N10428 5.705 5.060 3.780 -0.5291 -0.6893 0.9905 + 191GLN HN10429 5.718 5.116 3.698 -0.8045 0.0132 1.4202 + 191GLN CA10430 5.740 4.917 3.776 -0.4894 0.0033 -1.1163 + 191GLN HA10431 5.670 4.857 3.832 1.2154 0.9435 2.2958 + 191GLN CB10432 5.754 4.860 3.627 0.0984 -0.1931 0.3490 + 191GLN HB110433 5.769 4.750 3.625 -0.9692 -0.3672 1.2200 + 191GLN HB210434 5.850 4.903 3.589 -1.1281 1.3916 -1.0817 + 191GLN CG10435 5.641 4.898 3.528 -0.1476 0.2006 0.7130 + 191GLN HG110436 5.644 4.858 3.424 -0.5962 -0.2860 0.8830 + 191GLN HG210437 5.646 5.008 3.524 -1.4254 0.2839 1.2437 + 191GLN CD10438 5.501 4.864 3.576 0.0088 -0.1477 -0.0074 + 191GLN OE110439 5.420 4.960 3.568 -0.5238 -0.3999 -0.3458 + 191GLN NE210440 5.465 4.736 3.608 -0.6789 0.1676 0.0604 + 191GLN HE2110441 5.376 4.712 3.646 -0.8513 -0.7645 -0.8833 + 191GLN HE2210442 5.528 4.661 3.584 -1.5167 -2.1369 4.1479 + 191GLN C10443 5.877 4.901 3.845 -0.2468 -0.6278 -0.0477 + 191GLN O10444 5.966 4.985 3.847 0.1111 0.1698 -0.7197 + 192ALA N10445 5.904 4.780 3.895 -0.1866 0.2418 0.2392 + 192ALA HN10446 5.837 4.706 3.886 0.4693 -0.1252 -3.4021 + 192ALA CA10447 6.037 4.746 3.952 -0.2598 0.3627 0.2701 + 192ALA HA10448 6.094 4.829 3.993 1.3962 -0.4973 -0.1980 + 192ALA CB10449 6.019 4.651 4.075 -1.0486 0.2813 0.1066 + 192ALA HB110450 6.101 4.649 4.149 -1.0162 -0.3894 0.0600 + 192ALA HB210451 6.003 4.549 4.033 3.3112 0.5042 -2.7068 + 192ALA HB310452 5.928 4.685 4.129 -2.1014 -3.4547 0.9412 + 192ALA C10453 6.121 4.674 3.848 0.4284 -0.3485 0.1837 + 192ALA O10454 6.081 4.629 3.740 0.4517 -0.1937 0.0383 + 193GLN N10455 6.254 4.658 3.862 0.5060 0.4044 0.2130 + 193GLN HN10456 6.292 4.701 3.943 1.3513 -0.0829 0.0815 + 193GLN CA10457 6.328 4.587 3.760 0.3946 0.3088 -1.1974 + 193GLN HA10458 6.288 4.605 3.661 -3.0653 0.0229 -0.0146 + 193GLN CB10459 6.479 4.621 3.765 0.1146 -0.1910 -0.3800 + 193GLN HB110460 6.533 4.558 3.691 -0.5581 -0.5792 -0.5558 + 193GLN HB210461 6.522 4.596 3.864 -0.0673 -0.3466 -0.3385 + 193GLN CG10462 6.509 4.770 3.735 -0.2476 -0.5032 0.3168 + 193GLN HG110463 6.606 4.774 3.681 0.0614 0.8350 0.9358 + 193GLN HG210464 6.514 4.834 3.826 0.3268 -2.1271 1.4849 + 193GLN CD10465 6.418 4.842 3.645 0.4119 0.1074 -0.0190 + 193GLN OE110466 6.415 4.803 3.526 -0.3734 0.1687 -0.2457 + 193GLN NE210467 6.341 4.947 3.686 -0.0585 0.3703 -1.0001 + 193GLN HE2110468 6.306 5.010 3.617 -0.3181 0.3782 -0.8635 + 193GLN HE2210469 6.371 4.998 3.767 -0.1499 -0.3932 -0.4735 + 193GLN C10470 6.312 4.433 3.781 0.3907 0.0996 -0.0533 + 193GLN O10471 6.332 4.356 3.682 -0.0400 -0.4862 0.1260 + 194GLY N10472 6.284 4.398 3.907 0.8717 0.3617 -0.3199 + 194GLY HN10473 6.275 4.473 3.972 2.0410 1.2642 -1.1666 + 194GLY CA10474 6.223 4.273 3.965 0.6911 0.1881 0.1041 + 194GLY HA110475 6.219 4.295 4.070 -1.2258 0.3179 0.0278 + 194GLY HA210476 6.276 4.181 3.945 0.5015 0.4614 -1.8387 + 194GLY C10477 6.079 4.255 3.932 -0.0385 0.2041 0.3752 + 194GLY O10478 6.024 4.300 3.831 0.0877 -0.3894 0.0930 + 195ILE N10479 6.012 4.164 3.998 -0.4209 0.4368 0.3740 + 195ILE HN10480 6.053 4.108 4.069 1.2441 0.3611 -0.6044 + 195ILE CA10481 5.868 4.144 4.006 -0.1653 -0.3461 0.5815 + 195ILE HA10482 5.829 4.126 3.907 -2.9135 -0.2441 1.5378 + 195ILE CB10483 5.839 4.018 4.088 0.3622 -0.3494 0.4166 + 195ILE HB10484 5.888 4.031 4.187 -0.7417 3.0104 0.6301 + 195ILE CG210485 5.688 3.992 4.085 -0.2113 0.5313 -0.2071 + 195ILE HG2110486 5.648 3.977 3.983 2.0087 1.9213 -1.3452 + 195ILE HG2210487 5.640 4.081 4.132 -0.8193 0.5989 -0.9431 + 195ILE HG2310488 5.667 3.902 4.146 1.7104 -0.3707 -0.7995 + 195ILE CG110489 5.918 3.895 4.026 -0.2096 -1.0632 0.1249 + 195ILE HG1110490 6.025 3.918 4.006 0.0650 0.4966 2.9240 + 195ILE HG1210491 5.867 3.872 3.929 1.7143 0.4205 -1.3236 + 195ILE CD10492 5.918 3.763 4.110 0.0622 -0.4974 0.8357 + 195ILE HD110493 5.981 3.691 4.053 0.4078 2.0158 -2.2733 + 195ILE HD210494 5.818 3.716 4.111 -2.4644 4.1383 -1.4312 + 195ILE HD310495 5.979 3.782 4.201 -0.1302 -1.0998 1.0962 + 195ILE C10496 5.797 4.266 4.054 0.3166 -1.0786 -0.6180 + 195ILE O10497 5.839 4.342 4.149 0.7953 0.6881 -0.1028 + 196GLY N10498 5.677 4.296 3.993 0.9076 -0.2760 0.0175 + 196GLY HN10499 5.659 4.244 3.909 1.0261 -0.6985 0.2478 + 196GLY CA10500 5.582 4.408 4.020 0.5134 0.1886 -0.4802 + 196GLY HA110501 5.542 4.387 4.119 -1.4778 0.3565 -1.1984 + 196GLY HA210502 5.503 4.402 3.946 0.1252 -0.3036 -0.0388 + 196GLY C10503 5.622 4.546 4.019 0.4766 0.1324 -0.1245 + 196GLY O10504 5.722 4.583 3.961 0.1468 0.1818 -0.2007 + 197ARG N10505 5.544 4.633 4.086 -0.6862 -0.1355 0.1935 + 197ARG HN10506 5.466 4.597 4.137 -1.2686 2.2196 1.1220 + 197ARG CA10507 5.570 4.775 4.110 0.3819 -0.2291 -0.3060 + 197ARG HA10508 5.640 4.815 4.037 -1.3210 2.8579 -0.4300 + 197ARG CB10509 5.435 4.861 4.106 -0.5949 0.0510 0.1992 + 197ARG HB110510 5.449 4.965 4.140 -1.4816 0.5789 -0.9769 + 197ARG HB210511 5.364 4.827 4.184 0.0849 1.3213 1.4174 + 197ARG CG10512 5.367 4.862 3.969 -0.3122 -1.1349 -0.5433 + 197ARG HG110513 5.444 4.824 3.898 -0.0736 0.3946 -1.1225 + 197ARG HG210514 5.325 4.960 3.939 -1.0545 -0.7560 1.5894 + 197ARG CD10515 5.248 4.770 3.962 -0.7253 -0.0581 0.7276 + 197ARG HD110516 5.277 4.663 3.970 0.4676 0.2824 1.1647 + 197ARG HD210517 5.199 4.781 3.862 0.0187 -0.5746 0.2966 + 197ARG NE10518 5.147 4.808 4.065 -0.1759 0.2566 0.6526 + 197ARG HE10519 5.158 4.892 4.118 -0.4599 0.1857 0.8227 + 197ARG CZ10520 5.038 4.732 4.085 -0.4133 0.5078 -0.7432 + 197ARG NH110521 4.936 4.781 4.151 0.0562 -0.9447 0.2492 + 197ARG HH1110522 4.921 4.876 4.177 -1.0271 -0.4862 -1.8525 + 197ARG HH1210523 4.869 4.715 4.185 -0.7605 -0.8935 -1.1896 + 197ARG NH210524 5.030 4.606 4.040 -0.2190 0.2324 -0.1150 + 197ARG HH2110525 4.936 4.571 4.041 0.3752 -1.4266 0.4298 + 197ARG HH2210526 5.099 4.562 3.982 1.0553 0.8962 0.8603 + 197ARG C10527 5.650 4.807 4.231 0.3304 -0.6051 0.1591 + 197ARG O10528 5.664 4.735 4.326 0.1414 -0.3544 -1.1166 + 198VAL N10529 5.702 4.936 4.231 -0.5657 -0.3618 0.2779 + 198VAL HN10530 5.669 4.990 4.154 -0.6159 -1.4080 -0.4691 + 198VAL CA10531 5.784 4.991 4.336 0.0397 -0.1724 -0.7736 + 198VAL HA10532 5.865 4.922 4.355 0.7228 0.4503 -1.3413 + 198VAL CB10533 5.851 5.125 4.309 0.3154 0.1845 0.4019 + 198VAL HB10534 5.760 5.180 4.276 -0.0714 -0.5859 0.1487 + 198VAL CG110535 5.912 5.187 4.437 0.0390 -0.2919 -1.0711 + 198VAL HG1110536 5.836 5.213 4.514 1.8888 0.4981 0.5703 + 198VAL HG1210537 5.970 5.279 4.414 1.8467 -0.9908 0.4525 + 198VAL HG1310538 5.990 5.121 4.480 1.0357 1.0663 -0.7038 + 198VAL CG210539 5.958 5.098 4.195 0.6459 -0.1790 0.1266 + 198VAL HG2110540 6.038 5.032 4.236 1.1819 0.1860 -0.3135 + 198VAL HG2210541 6.008 5.191 4.160 2.1453 -1.0332 -0.0634 + 198VAL HG2310542 5.915 5.052 4.104 -1.8933 -3.1162 2.5814 + 198VAL C10543 5.699 5.008 4.463 -0.3977 -0.6207 0.0751 + 198VAL O10544 5.584 5.054 4.465 -0.1953 -0.2085 0.4325 + 199ARG N10545 5.742 4.959 4.578 -0.1686 0.1503 0.3149 + 199ARG HN10546 5.832 4.917 4.586 -0.2453 -0.2034 -0.5550 + 199ARG CA10547 5.666 4.979 4.700 -0.1956 0.2237 -0.5621 + 199ARG HA10548 5.562 4.953 4.684 0.0434 -0.2676 -1.3689 + 199ARG CB10549 5.707 4.862 4.806 0.4430 -0.3576 -0.1417 + 199ARG HB110550 5.649 4.888 4.897 -1.4183 -2.9122 -0.4994 + 199ARG HB210551 5.814 4.880 4.829 0.0246 0.5911 1.1780 + 199ARG CG10552 5.674 4.715 4.773 0.6441 0.1528 0.0587 + 199ARG HG110553 5.575 4.714 4.723 1.7746 0.6271 -2.2948 + 199ARG HG210554 5.660 4.655 4.866 1.9228 -1.6365 -0.8640 + 199ARG CD10555 5.769 4.652 4.674 0.3672 -0.1204 -0.1160 + 199ARG HD110556 5.788 4.713 4.583 -1.1945 -1.0879 -1.1425 + 199ARG HD210557 5.725 4.557 4.638 -0.7826 1.1387 -2.2776 + 199ARG NE10558 5.900 4.610 4.736 0.1432 -0.3348 -0.3723 + 199ARG HE10559 5.942 4.666 4.808 2.3273 -1.1308 -0.9398 + 199ARG CZ10560 5.964 4.495 4.716 0.1010 -0.1165 0.0467 + 199ARG NH110561 6.053 4.458 4.802 -0.0345 -0.2175 -0.2101 + 199ARG HH1110562 6.060 4.360 4.816 -2.4604 -0.4872 -0.4762 + 199ARG HH1210563 6.076 4.528 4.870 1.6363 -1.8376 0.9783 + 199ARG NH210564 5.946 4.405 4.616 0.1699 0.1985 -0.0445 + 199ARG HH2110565 6.016 4.334 4.610 -0.1338 -0.0588 -0.5263 + 199ARG HH2210566 5.878 4.423 4.545 -1.2697 -1.6785 0.7609 + 199ARG C10567 5.682 5.119 4.766 -0.7012 0.3329 0.6607 + 199ARG O10568 5.794 5.173 4.785 0.0196 0.4478 -0.8147 + 200VAL N10569 5.570 5.181 4.798 0.1227 0.0312 -0.4070 + 200VAL HN10570 5.482 5.139 4.778 0.6880 -0.6354 -1.6116 + 200VAL CA10571 5.565 5.313 4.859 0.1315 0.6725 0.3433 + 200VAL HA10572 5.636 5.386 4.821 -0.2791 -0.0184 -1.8889 + 200VAL CB10573 5.431 5.367 4.835 0.1383 -0.3798 -0.2826 + 200VAL HB10574 5.352 5.301 4.878 0.8345 -1.1911 -0.2176 + 200VAL CG110575 5.420 5.512 4.888 -0.6045 -0.6761 -0.4718 + 200VAL HG1110576 5.335 5.575 4.852 -0.0938 0.5347 0.3927 + 200VAL HG1210577 5.517 5.560 4.868 -0.4988 -0.8206 -0.3123 + 200VAL HG1310578 5.406 5.510 4.998 1.5443 1.1588 -0.1078 + 200VAL CG210579 5.403 5.377 4.685 -0.0969 -0.2674 -0.3101 + 200VAL HG2110580 5.309 5.431 4.662 0.2677 0.3647 -0.3247 + 200VAL HG2210581 5.380 5.276 4.642 -3.1538 0.8029 -1.5187 + 200VAL HG2310582 5.483 5.430 4.630 -0.1414 0.1579 0.0393 + 200VAL C10583 5.596 5.287 5.007 0.9144 -0.1491 -0.0490 + 200VAL O10584 5.510 5.238 5.079 -0.2755 -0.8461 0.4449 + 201LEU N10585 5.713 5.322 5.050 -0.4572 -0.1572 -0.4478 + 201LEU HN10586 5.787 5.359 4.994 0.4948 -0.5279 0.5251 + 201LEU CA10587 5.757 5.289 5.183 -0.2524 0.2237 0.3276 + 201LEU HA10588 5.728 5.185 5.187 0.1865 -0.1055 -2.6804 + 201LEU CB10589 5.908 5.328 5.197 0.7606 0.2904 0.2161 + 201LEU HB110590 5.924 5.436 5.222 0.5408 0.3681 0.0167 + 201LEU HB210591 5.952 5.290 5.103 -2.7613 -2.0792 -0.6565 + 201LEU CG10592 5.983 5.275 5.320 -0.0722 0.6104 0.4122 + 201LEU HG10593 5.940 5.326 5.409 -0.9695 1.4679 -0.4930 + 201LEU CD110594 5.967 5.121 5.339 0.1358 0.0852 0.1265 + 201LEU HD1110595 5.866 5.076 5.324 0.7236 -1.1205 -0.3256 + 201LEU HD1210596 6.010 5.100 5.439 -2.4663 -1.4771 1.0233 + 201LEU HD1310597 6.031 5.075 5.261 -0.9087 0.9689 -1.3168 + 201LEU CD210598 6.127 5.311 5.295 0.2557 -0.0928 0.3423 + 201LEU HD2110599 6.171 5.262 5.205 0.8132 -1.1137 1.1469 + 201LEU HD2210600 6.200 5.303 5.379 -1.3826 1.7063 2.0334 + 201LEU HD2310601 6.130 5.420 5.271 0.6512 -0.2573 -0.3996 + 201LEU C10602 5.672 5.357 5.296 -0.3759 -0.0017 -0.2394 + 201LEU O10603 5.647 5.295 5.402 0.2348 -0.8122 -0.0827 + 202ILE N10604 5.637 5.486 5.284 -0.0983 0.7323 -0.2471 + 202ILE HN10605 5.663 5.529 5.198 0.6712 0.3521 -0.2121 + 202ILE CA10606 5.576 5.566 5.388 0.3601 0.1131 -0.3055 + 202ILE HA10607 5.631 5.552 5.480 -2.5283 -0.8752 1.4343 + 202ILE CB10608 5.590 5.710 5.360 0.4262 -0.3765 0.6460 + 202ILE HB10609 5.699 5.711 5.343 0.4509 -1.6362 0.6001 + 202ILE CG210610 5.501 5.756 5.241 -0.2403 0.3241 -0.8473 + 202ILE HG2110611 5.516 5.694 5.150 0.8369 0.8042 -1.0089 + 202ILE HG2210612 5.528 5.862 5.221 -0.1363 0.3269 -0.6929 + 202ILE HG2310613 5.393 5.751 5.267 -0.7600 -2.1917 -3.0811 + 202ILE CG110614 5.584 5.803 5.491 0.3445 -0.3696 0.4787 + 202ILE HG1110615 5.473 5.803 5.505 -0.0277 -0.3084 -2.0415 + 202ILE HG1210616 5.621 5.900 5.453 -0.5313 1.5350 4.0457 + 202ILE CD10617 5.663 5.759 5.611 0.0699 -0.1971 0.4409 + 202ILE HD110618 5.768 5.728 5.595 -0.8468 -2.0975 -2.8953 + 202ILE HD210619 5.617 5.670 5.659 0.4752 -0.5341 0.2094 + 202ILE HD310620 5.646 5.841 5.684 -0.5476 0.2446 -0.1891 + 202ILE C10621 5.440 5.519 5.428 0.0933 0.1852 0.6808 + 202ILE O10622 5.400 5.516 5.544 -0.1912 0.1125 0.0707 + 203ILE N10623 5.364 5.468 5.326 0.6003 0.1904 -0.1956 + 203ILE HN10624 5.402 5.466 5.234 0.2347 1.2880 -0.3821 + 203ILE CA10625 5.232 5.403 5.344 0.3358 -0.1426 0.3799 + 203ILE HA10626 5.164 5.468 5.397 0.9041 1.1232 -0.3844 + 203ILE CB10627 5.178 5.355 5.208 0.7623 -0.4341 0.3387 + 203ILE HB10628 5.248 5.288 5.153 2.1889 -0.5091 2.1390 + 203ILE CG210629 5.056 5.257 5.228 -0.3123 -0.7214 -0.1089 + 203ILE HG2110630 4.969 5.301 5.279 0.8744 0.5537 0.8944 + 203ILE HG2210631 5.092 5.160 5.270 2.1050 -0.3074 -1.0071 + 203ILE HG2310632 5.017 5.242 5.125 -0.2296 0.5713 -0.3410 + 203ILE CG110633 5.145 5.481 5.122 0.4574 0.9273 -0.1850 + 203ILE HG1110634 5.128 5.442 5.020 -1.5905 1.3215 -0.0437 + 203ILE HG1210635 5.228 5.554 5.121 0.1595 1.2748 -1.7102 + 203ILE CD10636 5.019 5.557 5.168 0.3407 -0.7294 -0.4985 + 203ILE HD110637 5.040 5.604 5.266 1.7027 -1.7656 -0.2540 + 203ILE HD210638 4.928 5.494 5.185 -0.4897 0.2241 -1.3078 + 203ILE HD310639 4.985 5.632 5.094 0.7403 0.4090 0.4449 + 203ILE C10640 5.250 5.286 5.442 -0.3420 0.1168 0.1327 + 203ILE O10641 5.191 5.288 5.550 0.3126 0.0233 -0.0467 + 204VAL N10642 5.339 5.184 5.420 1.0810 -0.3344 -0.2445 + 204VAL HN10643 5.397 5.189 5.339 -1.0769 1.0733 -1.8097 + 204VAL CA10644 5.371 5.073 5.503 -0.2583 -0.4578 0.2904 + 204VAL HA10645 5.280 5.016 5.519 -0.8116 0.5574 0.8588 + 204VAL CB10646 5.475 4.985 5.434 -0.5023 0.5584 -0.4685 + 204VAL HB10647 5.570 5.043 5.433 0.7324 -1.3569 -1.7964 + 204VAL CG110648 5.504 4.858 5.517 0.1712 0.2143 0.5135 + 204VAL HG1110649 5.601 4.812 5.486 -0.8488 -1.8236 0.1790 + 204VAL HG1210650 5.429 4.778 5.502 2.4829 -1.8052 -1.0672 + 204VAL HG1310651 5.518 4.872 5.627 0.3694 0.8502 0.4077 + 204VAL CG210652 5.427 4.940 5.294 0.3349 0.3422 0.3698 + 204VAL HG2110653 5.388 5.026 5.236 -1.2287 0.0903 0.9974 + 204VAL HG2210654 5.355 4.855 5.296 1.9568 -1.0791 2.1494 + 204VAL HG2310655 5.514 4.902 5.237 -0.8118 0.3354 -1.4878 + 204VAL C10656 5.415 5.123 5.644 0.2608 0.8325 0.2462 + 204VAL O10657 5.361 5.079 5.745 0.7747 -0.6944 -0.0920 + 205GLY N10658 5.514 5.222 5.645 0.4449 0.0471 -0.3957 + 205GLY HN10659 5.548 5.258 5.559 -0.2887 1.0164 -0.2930 + 205GLY CA10660 5.579 5.284 5.764 0.3319 0.1582 0.2563 + 205GLY HA110661 5.634 5.368 5.725 0.6186 0.7104 1.7996 + 205GLY HA210662 5.639 5.208 5.811 -0.4263 -0.6685 -0.0841 + 205GLY C10663 5.490 5.350 5.871 -0.0419 0.4477 -0.7094 + 205GLY O10664 5.501 5.315 5.989 -0.4999 0.7860 0.0166 + 206ILE N10665 5.402 5.442 5.837 -0.4669 -0.4836 0.1302 + 206ILE HN10666 5.385 5.471 5.743 -2.7034 2.3486 1.2471 + 206ILE CA10667 5.309 5.500 5.931 -0.9701 0.4973 -0.3978 + 206ILE HA10668 5.362 5.514 6.023 -3.6511 1.2308 1.1506 + 206ILE CB10669 5.241 5.632 5.887 -0.1447 0.6916 -0.0478 + 206ILE HB10670 5.190 5.666 5.980 -0.5347 -1.5984 0.6364 + 206ILE CG210671 5.348 5.741 5.855 -0.5574 0.6277 -0.4652 + 206ILE HG2110672 5.446 5.736 5.908 0.1462 -1.7605 -1.8742 + 206ILE HG2210673 5.308 5.841 5.883 1.4666 1.2454 0.4794 + 206ILE HG2310674 5.367 5.746 5.746 -1.4863 1.9733 -0.5914 + 206ILE CG110675 5.144 5.624 5.770 -0.1219 0.4890 -0.3199 + 206ILE HG1110676 5.066 5.548 5.791 -1.1024 1.7104 0.6115 + 206ILE HG1210677 5.190 5.590 5.675 0.8099 1.7759 -0.3484 + 206ILE CD10678 5.076 5.762 5.745 0.2726 1.1749 -0.4317 + 206ILE HD110679 5.042 5.810 5.839 -2.1243 -3.5359 1.4928 + 206ILE HD210680 4.981 5.759 5.686 0.0361 0.3265 -0.0283 + 206ILE HD310681 5.138 5.831 5.684 -0.0989 -0.4404 -2.8082 + 206ILE C10682 5.199 5.401 5.968 -0.5472 0.2378 -0.1649 + 206ILE O10683 5.150 5.408 6.077 -0.3301 -0.5475 0.0612 + 207VAL N10684 5.169 5.290 5.890 0.3047 -0.6811 -0.7453 + 207VAL HN10685 5.216 5.261 5.807 1.8095 -2.2769 0.5998 + 207VAL CA10686 5.078 5.189 5.945 -0.6662 0.4041 -0.3225 + 207VAL HA10687 5.003 5.242 6.002 0.1095 -0.6120 1.7525 + 207VAL CB10688 5.003 5.101 5.841 -0.4217 -0.5883 0.1027 + 207VAL HB10689 5.075 5.045 5.778 0.8443 0.8719 0.1984 + 207VAL CG110690 4.921 4.985 5.909 0.3514 0.2439 -0.1826 + 207VAL HG1110691 4.974 4.888 5.927 0.1133 0.0019 -0.7478 + 207VAL HG1210692 4.844 4.962 5.833 -0.0558 1.0558 -0.0203 + 207VAL HG1310693 4.885 5.017 6.009 2.8818 0.2385 0.8153 + 207VAL CG210694 4.907 5.195 5.761 0.5827 0.3173 -0.6817 + 207VAL HG2110695 4.943 5.208 5.656 2.9457 0.2505 0.0582 + 207VAL HG2210696 4.902 5.294 5.810 0.0406 0.0435 -0.1809 + 207VAL HG2310697 4.804 5.155 5.762 1.3716 -1.8148 0.2476 + 207VAL C10698 5.154 5.095 6.042 0.5776 -0.1871 0.5491 + 207VAL O10699 5.106 5.052 6.144 0.8466 0.5209 -0.5683 + 208LEU N10700 5.288 5.064 6.020 -0.2978 -0.1138 -0.0692 + 208LEU HN10701 5.331 5.086 5.932 -1.2700 -1.8665 -1.0301 + 208LEU CA10702 5.369 4.991 6.113 0.2271 -0.4637 -0.4134 + 208LEU HA10703 5.324 4.893 6.123 0.9965 -0.8182 -0.3786 + 208LEU CB10704 5.518 4.967 6.069 -0.2079 -0.0157 -0.0361 + 208LEU HB110705 5.570 4.917 6.154 1.7044 1.1961 -0.4368 + 208LEU HB210706 5.561 5.065 6.042 -1.2493 0.4563 -0.0393 + 208LEU CG10707 5.527 4.873 5.948 -0.1716 -0.0288 -0.0145 + 208LEU HG10708 5.463 4.911 5.865 -1.7242 0.0873 1.1900 + 208LEU CD110709 5.677 4.870 5.918 -0.5895 0.1573 0.4259 + 208LEU HD1110710 5.701 4.798 5.838 -1.1459 1.9182 -1.4138 + 208LEU HD1210711 5.745 4.852 6.004 -0.1035 0.4275 0.1043 + 208LEU HD1310712 5.701 4.970 5.876 0.2471 -1.5515 -3.5813 + 208LEU CD210713 5.485 4.727 5.984 -0.4156 -0.4229 -0.2442 + 208LEU HD2110714 5.526 4.661 5.905 0.0847 -1.7801 1.0808 + 208LEU HD2210715 5.375 4.715 5.990 -0.7372 2.5196 1.6126 + 208LEU HD2310716 5.530 4.698 6.082 -0.7458 1.8018 0.6251 + 208LEU C10717 5.374 5.046 6.259 0.0000 0.1276 -0.4846 + 208LEU O10718 5.356 4.974 6.358 -0.4350 0.2181 0.2036 + 209GLY N10719 5.378 5.182 6.277 0.4299 -0.0494 -0.4273 + 209GLY HN10720 5.367 5.243 6.199 -0.3016 -0.7647 -0.9010 + 209GLY CA10721 5.359 5.251 6.405 -0.2675 -0.2021 0.4366 + 209GLY HA110722 5.374 5.356 6.384 -1.1093 0.0641 1.0914 + 209GLY HA210723 5.439 5.219 6.469 -0.1525 0.8948 0.8621 + 209GLY C10724 5.227 5.247 6.466 -0.2962 0.6561 -0.8234 + 209GLY O10725 5.218 5.234 6.589 0.3619 0.1482 -0.6233 + 210LEU N10726 5.122 5.264 6.381 -0.1644 0.0469 -0.0112 + 210LEU HN10727 5.141 5.264 6.283 -1.1077 -0.6522 -0.2055 + 210LEU CA10728 4.985 5.231 6.427 -0.2901 -0.4223 -0.1769 + 210LEU HA10729 4.973 5.296 6.512 -0.0804 -2.5815 1.5669 + 210LEU CB10730 4.872 5.271 6.318 -0.2500 -0.4222 -0.0098 + 210LEU HB110731 4.894 5.218 6.223 -0.2881 -0.6423 0.1032 + 210LEU HB210732 4.876 5.382 6.309 -3.9597 0.0221 1.8408 + 210LEU CG10733 4.727 5.249 6.367 -0.5112 -0.1305 -0.5316 + 210LEU HG10734 4.726 5.140 6.390 0.9332 -0.0930 -0.1979 + 210LEU CD110735 4.690 5.338 6.490 0.0555 -0.4505 -0.0054 + 210LEU HD1110736 4.765 5.343 6.572 0.3959 -0.0021 -0.3380 + 210LEU HD1210737 4.597 5.301 6.536 -0.6006 -1.3827 -1.9617 + 210LEU HD1310738 4.681 5.444 6.455 0.9597 -0.8412 -1.5569 + 210LEU CD210739 4.635 5.263 6.243 0.1123 0.0540 0.0402 + 210LEU HD2110740 4.539 5.214 6.270 0.3200 0.0788 0.8560 + 210LEU HD2210741 4.672 5.214 6.151 -0.9539 1.6332 -1.2951 + 210LEU HD2310742 4.614 5.365 6.203 -1.4748 0.1492 1.0245 + 210LEU C10743 4.964 5.088 6.465 0.1622 0.1149 -0.8155 + 210LEU O10744 4.879 5.059 6.542 0.0431 -0.3507 0.4810 + 211LEU N10745 5.039 4.989 6.406 0.3682 0.2325 -0.3873 + 211LEU HN10746 5.086 4.994 6.319 -1.6203 -0.9309 -1.6006 + 211LEU CA10747 5.027 4.856 6.454 0.8265 0.3681 -0.1141 + 211LEU HA10748 4.923 4.827 6.446 0.7732 0.5291 -0.0058 + 211LEU CB10749 5.098 4.766 6.344 0.0198 -0.5670 -0.3218 + 211LEU HB110750 5.205 4.791 6.326 -0.3123 0.0694 -1.4978 + 211LEU HB210751 5.046 4.791 6.249 -1.4414 -2.2412 -0.0122 + 211LEU CG10752 5.104 4.609 6.360 0.6654 0.2143 0.0941 + 211LEU HG10753 5.148 4.581 6.458 -1.5442 -3.2891 0.2651 + 211LEU CD110754 4.964 4.542 6.365 -0.8921 -0.0263 0.3887 + 211LEU HD1110755 4.895 4.600 6.429 -0.2060 1.3218 -0.0543 + 211LEU HD1210756 4.973 4.437 6.402 -0.2650 -0.8996 -2.0296 + 211LEU HD1310757 4.923 4.532 6.262 -0.1860 -1.8220 0.2337 + 211LEU CD210758 5.186 4.550 6.247 -0.1811 0.1307 1.1292 + 211LEU HD2110759 5.131 4.560 6.151 2.0385 -0.6812 -0.3217 + 211LEU HD2210760 5.219 4.446 6.266 -0.2686 -0.6075 -2.2058 + 211LEU HD2310761 5.273 4.619 6.238 -1.5721 1.7291 -1.3841 + 211LEU C10762 5.069 4.830 6.598 0.0672 0.4380 -0.5935 + 211LEU O10763 4.996 4.763 6.674 -0.0598 0.2840 0.1557 + 212VAL N10764 5.184 4.900 6.628 -0.7401 0.2428 0.3717 + 212VAL HN10765 5.225 4.953 6.555 -0.5862 -0.7581 -0.2833 + 212VAL CA10766 5.241 4.912 6.759 0.0123 0.4520 0.1703 + 212VAL HA10767 5.256 4.814 6.803 0.0231 1.0526 1.5482 + 212VAL CB10768 5.383 4.964 6.750 -0.3280 -0.2795 -0.0171 + 212VAL HB10769 5.382 5.069 6.712 -2.5960 -0.5753 -0.9427 + 212VAL CG110770 5.454 4.954 6.879 0.1599 -0.3792 0.6273 + 212VAL HG1110771 5.405 5.001 6.968 0.4176 0.1108 0.5149 + 212VAL HG1210772 5.552 5.006 6.879 -0.2983 0.4992 0.9991 + 212VAL HG1310773 5.474 4.847 6.901 2.5596 0.0712 0.8986 + 212VAL CG210774 5.458 4.883 6.642 0.2167 0.6325 0.1695 + 212VAL HG2110775 5.539 4.948 6.601 -0.7535 1.0693 -1.1120 + 212VAL HG2210776 5.397 4.847 6.557 -0.5179 3.1491 -0.4734 + 212VAL HG2310777 5.495 4.784 6.676 -0.7224 -0.4595 -1.7749 + 212VAL C10778 5.165 4.987 6.860 0.5303 0.3521 -1.1628 + 212VAL O10779 5.172 4.954 6.981 0.4930 0.2276 -0.5225 + 213PHE N10780 5.091 5.094 6.814 -0.2181 -0.0912 0.0055 + 213PHE HN10781 5.091 5.115 6.716 0.6654 1.6352 0.3381 + 213PHE CA10782 5.006 5.174 6.903 0.2872 0.8878 0.1346 + 213PHE HA10783 5.070 5.202 6.986 2.0446 -3.1152 0.3507 + 213PHE CB10784 4.961 5.299 6.826 -0.3603 -0.1116 -0.3756 + 213PHE HB110785 4.859 5.332 6.855 -0.2047 0.3066 -0.2944 + 213PHE HB210786 4.953 5.276 6.718 0.7935 -1.2195 -0.2452 + 213PHE CG10787 5.046 5.421 6.853 0.0351 0.4813 -0.7051 + 213PHE CD110788 5.079 5.469 6.986 0.2386 -0.0986 -0.2950 + 213PHE HD110789 5.045 5.413 7.071 -0.3058 -0.0346 -0.4617 + 213PHE CE110790 5.151 5.588 7.000 0.8208 -0.0105 -0.6268 + 213PHE HE110791 5.169 5.629 7.098 -2.1655 1.3184 -0.5330 + 213PHE CZ10792 5.187 5.654 6.884 0.6479 0.3877 -0.0977 + 213PHE HZ10793 5.241 5.748 6.882 1.2221 0.0571 -1.6436 + 213PHE CD210794 5.074 5.498 6.738 1.1012 0.4052 0.5952 + 213PHE HD210795 5.031 5.462 6.646 -0.1221 1.5454 0.6870 + 213PHE CE210796 5.142 5.613 6.757 -0.5720 -0.7883 0.4423 + 213PHE HE210797 5.163 5.668 6.666 -2.2734 -1.2320 -0.2558 + 213PHE C10798 4.886 5.095 6.974 -0.3179 -0.0076 0.0223 + 213PHE O10799 4.859 5.111 7.092 -0.2414 0.5363 0.0733 + 214VAL N10800 4.819 5.006 6.893 -0.4618 0.4708 -0.4765 + 214VAL HN10801 4.851 4.972 6.805 0.1729 -1.1322 0.3327 + 214VAL CA10802 4.717 4.910 6.950 -0.0192 1.1729 0.4444 + 214VAL HA10803 4.650 4.957 7.020 -1.4092 -1.0341 0.6988 + 214VAL CB10804 4.626 4.865 6.832 0.2441 0.9050 -0.7962 + 214VAL HB10805 4.539 4.806 6.868 0.9915 -1.1590 -2.2278 + 214VAL CG110806 4.563 4.997 6.779 0.4081 0.0006 -0.0565 + 214VAL HG1110807 4.550 5.071 6.861 0.5393 1.4785 -1.3309 + 214VAL HG1210808 4.462 4.979 6.737 0.6412 -1.2169 -0.1419 + 214VAL HG1310809 4.643 5.036 6.712 0.6931 -2.6095 -1.3795 + 214VAL CG210810 4.697 4.771 6.732 0.5540 -0.3019 -0.4321 + 214VAL HG2110811 4.762 4.696 6.781 0.4139 -0.6239 -0.7378 + 214VAL HG2210812 4.746 4.850 6.671 -0.9840 0.5319 -0.6306 + 214VAL HG2310813 4.630 4.722 6.659 -1.1286 0.0638 0.7961 + 214VAL C10814 4.767 4.789 7.026 -0.6787 -0.0457 0.3637 + 214VAL O10815 4.687 4.713 7.083 -0.1987 -0.0600 0.4698 + 215SER N10816 4.896 4.761 7.020 -0.5712 0.2769 0.3888 + 215SER HN10817 4.964 4.817 6.974 1.6549 -1.9798 0.7332 + 215SER CA10818 4.957 4.643 7.085 -0.3901 -0.3066 1.1366 + 215SER HA10819 4.887 4.564 7.061 0.4658 -1.2084 1.5351 + 215SER CB10820 5.090 4.610 7.013 0.1868 -0.4156 -0.1556 + 215SER HB110821 5.137 4.525 7.066 -0.9886 0.3838 2.2978 + 215SER HB210822 5.164 4.692 7.025 -1.2880 0.8840 0.6157 + 215SER OG10823 5.068 4.595 6.874 -0.3760 0.3785 0.3412 + 215SER HG110824 5.039 4.674 6.827 -0.8259 0.8256 1.3435 + 215SER C10825 4.965 4.640 7.238 -0.4829 0.2504 0.0228 + 215SER O10826 4.975 4.746 7.302 0.1844 0.0835 0.1005 + 216THR N10827 4.960 4.523 7.298 0.3138 -0.0205 -0.2208 + 216THR HN10828 4.940 4.439 7.247 -0.7493 0.1728 -0.1505 + 216THR CA10829 5.002 4.501 7.442 -0.3535 -0.4147 0.0982 + 216THR HA10830 4.943 4.558 7.513 -1.3730 -0.2174 -0.8907 + 216THR CB10831 4.990 4.362 7.487 0.4085 -0.1312 0.1008 + 216THR HB10832 5.034 4.299 7.406 2.2279 0.3626 0.6419 + 216THR OG110833 4.854 4.337 7.485 0.3558 -0.3098 -0.6988 + 216THR HG110834 4.834 4.303 7.398 -2.7033 -0.0621 -0.2149 + 216THR CG210835 5.044 4.320 7.626 0.0359 -0.0060 0.2828 + 216THR HG2110836 5.007 4.371 7.717 -3.7452 0.5700 -1.3913 + 216THR HG2210837 5.154 4.316 7.612 0.0691 0.6431 0.3532 + 216THR HG2310838 5.033 4.209 7.636 2.3903 -0.3477 -0.3548 + 216THR C10839 5.144 4.558 7.468 0.3262 -0.0905 -0.4713 + 216THR O10840 5.244 4.516 7.417 0.0252 -0.5587 0.1556 + 217THR N10841 5.153 4.657 7.556 0.3228 0.0544 -0.1471 + 217THR HN10842 5.068 4.702 7.582 0.5523 2.0521 -2.5006 + 217THR CA10843 5.287 4.689 7.608 0.5134 -0.2228 -0.2959 + 217THR HA10844 5.348 4.696 7.519 -0.7214 0.5045 -1.1090 + 217THR CB10845 5.288 4.821 7.684 -0.4942 -0.2813 0.1647 + 217THR HB10846 5.215 4.889 7.636 0.0521 0.8399 0.8807 + 217THR OG110847 5.422 4.880 7.667 0.2095 0.2638 0.3679 + 217THR HG110848 5.406 4.974 7.670 1.3179 0.4503 2.3306 + 217THR CG210849 5.246 4.827 7.836 -0.1080 -0.1754 0.6846 + 217THR HG2110850 5.281 4.927 7.870 -0.5029 -0.0588 0.7578 + 217THR HG2210851 5.306 4.751 7.891 1.0815 0.5112 0.3658 + 217THR HG2310852 5.138 4.813 7.858 -0.0141 -2.8949 -0.1885 + 217THR C10853 5.355 4.583 7.692 0.4021 0.2924 0.1662 + 217THR O10854 5.285 4.502 7.755 0.5610 0.7163 -0.2860 + 218VAL N10855 5.488 4.579 7.683 0.3141 0.8647 -0.1714 + 218VAL HN10856 5.537 4.645 7.626 1.2438 -0.6722 -1.2234 + 218VAL CA10857 5.578 4.503 7.764 -0.4507 0.5351 -0.5332 + 218VAL HA10858 5.568 4.400 7.733 -0.1007 0.1108 0.6885 + 218VAL CB10859 5.728 4.547 7.739 0.4505 0.6896 -0.6255 + 218VAL HB10860 5.738 4.657 7.747 1.5993 0.5882 -0.5211 + 218VAL CG110861 5.833 4.480 7.830 0.0585 -0.0609 1.1911 + 218VAL HG1110862 5.853 4.536 7.924 1.5632 -0.5320 1.1761 + 218VAL HG1210863 5.932 4.486 7.780 -0.9477 2.9083 -0.7334 + 218VAL HG1310864 5.816 4.374 7.859 -1.8933 0.6348 2.8212 + 218VAL CG210865 5.747 4.506 7.601 -0.2936 0.7438 -0.5645 + 218VAL HG2110866 5.735 4.397 7.584 -2.2572 0.4995 1.8713 + 218VAL HG2210867 5.853 4.530 7.578 -0.5704 1.1472 -1.4723 + 218VAL HG2310868 5.688 4.567 7.529 -0.5294 -0.3410 -1.3214 + 218VAL C10869 5.535 4.504 7.912 -0.3781 0.2746 -0.2184 + 218VAL O10870 5.511 4.606 7.974 0.2035 0.1038 -0.0678 + 219THR N10871 5.526 4.385 7.969 -0.1932 0.4261 0.5396 + 219THR HN10872 5.567 4.312 7.915 2.4715 0.9276 1.7136 + 219THR CA10873 5.485 4.350 8.109 0.7114 -0.1744 0.0038 + 219THR HA10874 5.462 4.245 8.093 -2.7866 0.2768 1.2784 + 219THR CB10875 5.597 4.356 8.212 0.1760 0.4456 1.3382 + 219THR HB10876 5.559 4.333 8.315 2.2523 -2.6306 1.5491 + 219THR OG110877 5.669 4.478 8.212 0.1190 -0.2794 0.1272 + 219THR HG110878 5.623 4.546 8.261 2.3284 1.3669 0.0970 + 219THR CG210879 5.696 4.250 8.174 -0.1693 0.4342 -0.1045 + 219THR HG2110880 5.762 4.232 8.262 -1.2720 -1.2057 0.4389 + 219THR HG2210881 5.765 4.293 8.099 0.8267 0.5866 0.8636 + 219THR HG2310882 5.648 4.162 8.127 -0.9394 1.8506 -2.0729 + 219THR C10883 5.359 4.407 8.166 -1.3830 0.1732 -0.5781 + 219THR O10884 5.366 4.474 8.271 0.1469 -0.0685 0.5345 + 220ALA N10885 5.247 4.391 8.106 -0.5937 0.1803 -1.2300 + 220ALA HN10886 5.247 4.330 8.027 -1.8843 -0.6202 -0.6570 + 220ALA CA10887 5.124 4.438 8.166 -0.1732 -0.4578 0.7383 + 220ALA HA10888 5.133 4.504 8.251 0.1702 1.7087 -0.9022 + 220ALA CB10889 5.057 4.509 8.044 0.5880 -0.7813 -0.3886 + 220ALA HB110890 5.129 4.583 8.003 -0.3334 -0.2441 -1.0666 + 220ALA HB210891 4.964 4.562 8.073 -0.2987 -0.7367 -3.0315 + 220ALA HB310892 5.034 4.433 7.966 0.9947 0.1701 -1.4628 + 220ALA C10893 5.053 4.314 8.207 0.2363 1.2489 0.6252 + 220ALA O10894 5.059 4.206 8.146 0.4811 -0.2819 -0.3623 + 221THR N10895 4.980 4.326 8.322 0.4794 0.2266 -0.2041 + 221THR HN10896 4.993 4.406 8.381 -1.6021 1.7558 -1.7082 + 221THR CA10897 4.896 4.217 8.376 -0.5470 0.6928 0.2894 + 221THR HA10898 4.964 4.134 8.384 0.1155 0.8061 -3.0076 + 221THR CB10899 4.845 4.240 8.522 -0.2923 -0.2000 -0.2750 + 221THR HB10900 4.785 4.333 8.531 -0.3727 -0.4508 2.4026 + 221THR OG110901 4.962 4.236 8.605 -0.1902 -0.5288 0.0835 + 221THR HG110902 4.939 4.274 8.690 1.2675 0.1717 0.1915 + 221THR CG210903 4.762 4.118 8.567 -0.3790 0.5577 -0.0645 + 221THR HG2110904 4.751 4.118 8.677 1.6885 0.9120 0.1837 + 221THR HG2210905 4.802 4.017 8.543 -0.6139 -0.2350 2.6154 + 221THR HG2310906 4.660 4.119 8.524 -2.3675 -1.3207 4.0797 + 221THR C10907 4.786 4.167 8.285 0.0659 -0.3134 -0.1132 + 221THR O10908 4.693 4.235 8.258 -0.2364 0.8499 -0.4325 + 222LYS N10909 4.791 4.042 8.234 0.7395 0.4922 0.4033 + 222LYS HN10910 4.856 3.976 8.271 -0.4580 -0.3894 0.9965 + 222LYS CA10911 4.695 3.983 8.136 -0.6420 -0.7369 0.2873 + 222LYS HA10912 4.741 3.887 8.117 -0.1294 -0.5596 0.5944 + 222LYS CB10913 4.548 3.957 8.186 1.4390 -0.3781 -0.1380 + 222LYS HB110914 4.468 3.954 8.108 1.7968 -0.4377 -0.5039 + 222LYS HB210915 4.512 4.046 8.243 -0.7141 -2.3974 1.8666 + 222LYS CG10916 4.533 3.842 8.288 -0.3639 0.9725 -0.5242 + 222LYS HG110917 4.424 3.840 8.312 -0.1964 0.8924 0.2730 + 222LYS HG210918 4.604 3.867 8.370 -1.0792 0.5045 0.2547 + 222LYS CD10919 4.579 3.704 8.240 -0.4908 0.5103 0.4264 + 222LYS HD110920 4.577 3.642 8.332 -0.3810 0.7134 0.5653 + 222LYS HD210921 4.686 3.709 8.209 -0.7615 0.8465 -0.4922 + 222LYS CE10922 4.497 3.629 8.128 -0.2377 0.4474 -0.6246 + 222LYS HE110923 4.549 3.536 8.098 0.6030 1.3503 -2.0476 + 222LYS HE210924 4.486 3.700 8.044 -1.4509 -0.1369 -0.9778 + 222LYS NZ10925 4.358 3.595 8.178 -0.8373 -0.4506 0.6302 + 222LYS HZ110926 4.290 3.674 8.184 0.0566 0.2974 1.0781 + 222LYS HZ210927 4.354 3.546 8.270 -1.0115 2.0309 2.0261 + 222LYS HZ310928 4.317 3.524 8.113 -0.1779 0.3989 -0.7636 + 222LYS C10929 4.687 4.041 7.995 -0.1947 0.5182 -0.1512 + 222LYS O10930 4.655 3.963 7.903 0.2519 0.0856 -0.0368 + 223GLY N10931 4.724 4.166 7.973 0.1537 -0.3168 -0.0827 + 223GLY HN10932 4.773 4.212 8.047 -0.8392 -0.3667 0.6219 + 223GLY CA10933 4.731 4.218 7.832 0.5230 -0.1140 -0.5585 + 223GLY HA110934 4.804 4.160 7.777 2.0082 0.7217 0.4328 + 223GLY HA210935 4.757 4.323 7.836 -0.6785 0.1840 -0.4390 + 223GLY C10936 4.598 4.226 7.754 -0.0605 -0.3220 -0.2265 + 223GLY O10937 4.489 4.204 7.802 -0.5073 0.2268 0.5683 + 224TYR N10938 4.608 4.264 7.624 0.3975 0.2216 -0.2396 + 224TYR HN10939 4.695 4.262 7.575 1.1531 -1.0461 1.1183 + 224TYR CA10940 4.493 4.268 7.533 -1.0402 -0.0824 -0.1592 + 224TYR HA10941 4.425 4.189 7.561 0.3978 -0.0573 4.2661 + 224TYR CB10942 4.428 4.410 7.535 0.1647 0.1654 0.2763 + 224TYR HB110943 4.495 4.487 7.491 -1.7232 1.2539 -0.8586 + 224TYR HB210944 4.396 4.433 7.639 -1.6782 -1.8305 0.2308 + 224TYR CG10945 4.295 4.402 7.464 0.0138 -0.1246 -0.1014 + 224TYR CD110946 4.187 4.352 7.534 -0.0389 -0.6393 0.2195 + 224TYR HD110947 4.199 4.307 7.632 -2.9302 1.1911 1.5748 + 224TYR CE110948 4.058 4.356 7.472 0.3663 -0.2222 -0.4665 + 224TYR HE110949 3.969 4.319 7.522 -0.2174 -0.3491 -1.5655 + 224TYR CZ10950 4.040 4.406 7.347 0.3041 0.2893 -0.2640 + 224TYR OH10951 3.911 4.421 7.294 -0.4601 -0.2525 -0.0033 + 224TYR HH10952 3.932 4.452 7.205 0.3033 -0.4439 0.1050 + 224TYR CD210953 4.272 4.468 7.341 -0.5145 -0.7329 0.4169 + 224TYR HD210954 4.356 4.517 7.292 -0.8054 -1.1068 -0.4660 + 224TYR CE210955 4.144 4.462 7.280 -0.1837 -0.8608 -0.1632 + 224TYR HE210956 4.126 4.505 7.182 -1.1514 -2.2305 -0.6211 + 224TYR C10957 4.545 4.235 7.392 -0.5761 0.3310 -0.0694 + 224TYR O10958 4.544 4.114 7.363 0.3316 -0.2873 0.2069 + 225ALA N10959 4.592 4.319 7.291 -0.1912 -0.0383 -0.4779 + 225ALA HN10960 4.596 4.418 7.298 -1.1521 -0.0437 0.4117 + 225ALA CA10961 4.627 4.276 7.157 -0.1147 -0.4305 -0.5238 + 225ALA HA10962 4.567 4.191 7.128 1.8504 -1.7648 -0.9077 + 225ALA CB10963 4.605 4.383 7.059 -0.0744 0.0114 0.1315 + 225ALA HB110964 4.630 4.345 6.958 1.3701 1.3047 -0.0205 + 225ALA HB210965 4.670 4.472 7.071 2.2389 -1.6486 0.5832 + 225ALA HB310966 4.498 4.413 7.056 0.5317 2.2613 -0.2537 + 225ALA C10967 4.770 4.229 7.162 -0.7568 0.2175 0.4835 + 225ALA O10968 4.847 4.278 7.238 -0.7709 -0.2059 -0.4498 + 226GLY N10969 4.803 4.123 7.089 0.0926 0.1085 0.7749 + 226GLY HN10970 4.728 4.070 7.050 0.4240 -0.9637 1.5214 + 226GLY CA10971 4.945 4.071 7.074 -0.0286 -0.4124 -0.6721 + 226GLY HA110972 4.948 3.991 7.002 0.4346 0.3261 -1.4804 + 226GLY HA210973 4.970 4.027 7.170 -0.1333 2.0031 0.5576 + 226GLY C10974 5.050 4.174 7.024 -0.3490 0.0691 0.1114 + 226GLY O10975 5.016 4.276 6.967 -0.1215 -0.2654 0.2299 + 227ALA N10976 5.181 4.130 7.041 -0.3438 -0.3301 0.6364 + 227ALA HN10977 5.205 4.047 7.090 0.1683 0.8777 2.5066 + 227ALA CA10978 5.291 4.212 6.972 0.6690 -0.0953 -0.4147 + 227ALA HA10979 5.251 4.281 6.900 -2.4970 -0.5779 0.7196 + 227ALA CB10980 5.361 4.290 7.085 -0.2219 -0.4299 0.2986 + 227ALA HB110981 5.279 4.345 7.136 -0.0482 0.1121 0.0003 + 227ALA HB210982 5.439 4.359 7.047 1.7462 -1.5286 2.1312 + 227ALA HB310983 5.401 4.227 7.167 -1.7214 0.4875 1.8042 + 227ALA C10984 5.386 4.116 6.912 -0.4029 0.6116 -0.5962 + 227ALA O10985 5.510 4.123 6.928 0.1397 0.1260 -0.2788 + 228GLY N10986 5.331 4.025 6.826 -0.7787 0.5842 -0.3570 + 228GLY HN10987 5.234 4.039 6.809 -1.0806 2.7110 2.3262 + 228GLY CA10988 5.408 3.931 6.748 -0.0558 -0.1571 -0.1410 + 228GLY HA110989 5.345 3.856 6.702 0.1253 -0.7041 0.4857 + 228GLY HA210990 5.476 3.888 6.819 -0.7577 -2.3319 -0.6922 + 228GLY C10991 5.480 3.998 6.632 0.4532 -0.3279 0.1855 + 228GLY O10992 5.595 3.960 6.612 0.6199 -0.0972 -0.2557 + 229LEU N10993 5.407 4.095 6.562 0.2376 -0.1269 0.6711 + 229LEU HN10994 5.310 4.109 6.580 -0.3730 -0.9010 -1.7391 + 229LEU CA10995 5.449 4.177 6.451 -0.4671 -0.2188 -0.3263 + 229LEU HA10996 5.376 4.255 6.434 -1.0624 -1.2089 -2.7247 + 229LEU CB10997 5.571 4.261 6.502 0.2317 -0.1413 1.4726 + 229LEU HB110998 5.616 4.321 6.421 1.5457 -0.3595 2.0209 + 229LEU HB210999 5.647 4.198 6.553 2.0544 -0.8452 -1.8373 + 229LEU CG11000 5.539 4.364 6.613 0.6945 0.1705 -0.4619 + 229LEU HG11001 5.496 4.318 6.705 2.6822 -0.3216 0.2672 + 229LEU CD111002 5.662 4.448 6.661 0.7249 0.5308 -0.0411 + 229LEU HD1111003 5.640 4.530 6.732 0.1990 -0.0212 0.4422 + 229LEU HD1211004 5.702 4.490 6.566 -1.6129 -0.5283 -1.5936 + 229LEU HD1311005 5.727 4.385 6.725 0.9228 2.6239 1.9007 + 229LEU CD211006 5.430 4.466 6.570 -0.8506 0.0329 -0.3635 + 229LEU HD2111007 5.412 4.553 6.637 0.2740 -0.0581 0.0770 + 229LEU HD2211008 5.333 4.413 6.565 0.1423 -1.7327 -3.3433 + 229LEU HD2311009 5.455 4.499 6.467 0.2067 2.5066 0.5922 + 229LEU C11010 5.480 4.110 6.320 0.5695 -0.4863 -0.3703 + 229LEU O11011 5.464 4.162 6.207 0.1695 -0.1930 0.1487 + 230ASN N11012 5.541 3.998 6.341 -0.2051 0.7609 0.2380 + 230ASN HN11013 5.563 3.964 6.433 1.5864 -0.9986 -0.7502 + 230ASN CA11014 5.599 3.921 6.235 0.7595 -0.1980 0.4702 + 230ASN HA11015 5.515 3.906 6.169 -1.2232 1.8800 2.3029 + 230ASN CB11016 5.718 4.002 6.167 0.8197 -0.0123 0.2179 + 230ASN HB111017 5.766 4.048 6.256 -1.2037 1.0769 0.7977 + 230ASN HB211018 5.684 4.078 6.094 1.1485 -0.6643 -0.6423 + 230ASN CG11019 5.824 3.915 6.092 -0.2751 -0.1200 0.1206 + 230ASN OD111020 5.833 3.794 6.096 -0.2873 0.2933 0.2189 + 230ASN ND211021 5.918 3.992 6.028 -0.2726 0.5432 0.2485 + 230ASN HD2111022 5.976 3.942 5.964 -0.3840 -2.2767 2.1762 + 230ASN HD2211023 5.910 4.090 6.013 2.1095 0.9577 1.2310 + 230ASN C11024 5.636 3.785 6.298 0.5052 -0.5200 0.0889 + 230ASN O11025 5.700 3.779 6.403 -0.0523 -0.6354 -0.4139 + 231PRO N11026 5.597 3.668 6.246 0.8849 0.2865 -0.4728 + 231PRO CD11027 5.489 3.656 6.139 -0.1377 -0.4058 -0.3097 + 231PRO HD111028 5.526 3.709 6.048 -0.3649 -1.7168 -1.1880 + 231PRO HD211029 5.388 3.689 6.170 0.6180 -1.3706 3.6512 + 231PRO CA11030 5.605 3.540 6.318 0.2558 0.0605 0.4216 + 231PRO HA11031 5.578 3.547 6.423 -0.6972 -1.6460 0.3229 + 231PRO CB11032 5.507 3.449 6.241 -0.6990 -0.3337 -0.0767 + 231PRO HB111033 5.417 3.442 6.306 -0.6379 -2.0605 -0.1293 + 231PRO HB211034 5.551 3.347 6.236 1.5798 0.5721 0.3812 + 231PRO CG11035 5.472 3.508 6.112 -0.5694 0.1223 -0.2055 + 231PRO HG111036 5.538 3.469 6.031 -1.3442 -0.9933 -0.3208 + 231PRO HG211037 5.370 3.478 6.082 -0.3539 0.8541 -1.7633 + 231PRO C11038 5.743 3.480 6.317 -0.0159 -0.4725 -0.0916 + 231PRO O11039 5.785 3.419 6.419 0.3324 0.5464 0.4191 + 232ALA N11040 5.822 3.506 6.212 0.2949 0.2851 -0.1933 + 232ALA HN11041 5.795 3.553 6.128 -0.0057 -0.3868 -0.4865 + 232ALA CA11042 5.964 3.472 6.210 0.2162 0.0513 -0.4033 + 232ALA HA11043 5.987 3.367 6.221 -0.0925 0.0527 0.3222 + 232ALA CB11044 6.016 3.496 6.063 -0.0500 0.2600 0.5312 + 232ALA HB111045 6.012 3.603 6.036 3.6975 0.3131 -0.3765 + 232ALA HB211046 5.941 3.443 6.002 1.3206 -1.1974 0.0266 + 232ALA HB311047 6.119 3.457 6.046 -0.5117 0.0406 -2.0652 + 232ALA C11048 6.041 3.564 6.301 0.0927 0.3818 -0.9175 + 232ALA O11049 6.125 3.513 6.372 -0.0260 0.5966 -0.1299 + 233ARG N11050 6.001 3.688 6.328 0.0781 0.6407 0.8420 + 233ARG HN11051 5.926 3.721 6.271 1.9065 1.2482 -1.3506 + 233ARG CA11052 6.052 3.773 6.425 0.1295 -0.0091 -1.2169 + 233ARG HA11053 6.159 3.769 6.413 0.7968 2.8473 2.2249 + 233ARG CB11054 6.002 3.916 6.395 0.0292 -0.5916 0.2416 + 233ARG HB111055 5.894 3.928 6.376 0.1999 -1.2548 -1.2748 + 233ARG HB211056 6.052 3.944 6.300 1.4465 -1.2284 0.7613 + 233ARG CG11057 6.022 4.020 6.507 0.0580 0.5791 0.2502 + 233ARG HG111058 6.030 4.120 6.459 0.5428 -0.0935 -1.1414 + 233ARG HG211059 6.122 4.001 6.553 0.5944 1.8145 -0.3419 + 233ARG CD11060 5.906 4.018 6.603 0.1010 0.6884 0.3908 + 233ARG HD111061 5.872 3.915 6.626 -0.0483 -0.1242 -2.9372 + 233ARG HD211062 5.816 4.076 6.574 -1.2359 -1.1643 0.6364 + 233ARG NE11063 5.950 4.083 6.726 0.5698 0.1045 -0.2967 + 233ARG HE11064 6.045 4.102 6.749 1.3490 -1.7606 -1.7191 + 233ARG CZ11065 5.865 4.097 6.827 0.3679 -0.4547 0.1110 + 233ARG NH111066 5.748 4.037 6.833 -0.4272 -0.3669 0.4480 + 233ARG HH1111067 5.684 4.055 6.908 -1.1106 -1.5027 0.1530 + 233ARG HH1211068 5.707 4.010 6.745 2.5709 -4.3821 0.0200 + 233ARG NH211069 5.896 4.166 6.933 -0.0805 0.4834 0.0536 + 233ARG HH2111070 5.993 4.187 6.944 0.2122 0.2513 -1.7337 + 233ARG HH2211071 5.840 4.151 7.015 0.2917 -0.5374 0.1367 + 233ARG C11072 6.046 3.718 6.569 0.4443 -0.8874 -0.3959 + 233ARG O11073 6.144 3.727 6.649 0.8472 0.1809 0.2451 + 234CYS N11074 5.930 3.654 6.609 0.4136 0.0044 -0.2364 + 234CYS HN11075 5.853 3.654 6.546 0.8517 -1.2318 -0.8025 + 234CYS CA11076 5.915 3.576 6.730 -0.7130 0.3164 -0.5788 + 234CYS HA11077 5.944 3.638 6.813 1.0429 -3.2449 1.7025 + 234CYS CB11078 5.765 3.543 6.761 -0.2464 0.1493 0.4600 + 234CYS HB111079 5.763 3.466 6.841 1.0658 0.3807 0.7387 + 234CYS HB211080 5.722 3.495 6.671 1.4651 0.4979 -0.5918 + 234CYS SG11081 5.682 3.697 6.799 0.0989 -0.3934 -0.0446 + 234CYS HG111082 5.578 3.647 6.865 2.5554 -3.4164 1.8024 + 234CYS C11083 5.999 3.445 6.744 0.0799 -1.1348 1.0460 + 234CYS O11084 6.053 3.405 6.845 0.2940 -0.5902 0.3764 + 235LEU N11085 6.001 3.372 6.628 -0.0564 -0.0668 0.5371 + 235LEU HN11086 5.959 3.399 6.542 2.1886 -0.9742 -0.9442 + 235LEU CA11087 6.056 3.241 6.618 0.0095 0.1671 -0.1296 + 235LEU HA11088 5.985 3.182 6.675 1.2469 0.7641 2.1734 + 235LEU CB11089 6.038 3.199 6.471 -0.9601 0.6104 -0.1971 + 235LEU HB111090 6.096 3.270 6.408 -0.0559 -1.1864 -1.4678 + 235LEU HB211091 5.930 3.216 6.448 -1.2467 -0.4539 0.2898 + 235LEU CG11092 6.065 3.044 6.448 -0.0172 -1.0589 0.1506 + 235LEU HG11093 6.165 3.016 6.487 0.1789 -0.5536 0.0187 + 235LEU CD111094 5.981 2.962 6.540 0.1112 -0.4413 0.6975 + 235LEU HD1111095 6.010 2.856 6.522 -0.0937 -0.0337 -2.6086 + 235LEU HD1211096 5.873 2.973 6.516 -0.0105 -0.0700 1.3687 + 235LEU HD1311097 5.997 2.988 6.647 1.6709 1.5540 0.0559 + 235LEU CD211098 6.065 3.005 6.298 0.1376 -0.2332 -0.6354 + 235LEU HD2111099 6.106 2.903 6.277 1.9485 0.3751 -0.2141 + 235LEU HD2211100 6.137 3.069 6.243 2.1303 -1.2582 0.6646 + 235LEU HD2311101 5.963 3.027 6.260 -0.5225 -2.0570 -0.0218 + 235LEU C11102 6.204 3.226 6.661 -0.2224 0.5076 -0.1475 + 235LEU O11103 6.242 3.139 6.741 0.2347 0.1499 0.0605 + 236GLY N11104 6.297 3.314 6.604 0.1549 0.4158 0.6272 + 236GLY HN11105 6.285 3.375 6.526 2.7139 -0.3878 -0.5302 + 236GLY CA11106 6.436 3.306 6.629 0.7148 -0.0262 -0.4082 + 236GLY HA111107 6.492 3.393 6.598 0.1725 0.4423 -0.0880 + 236GLY HA211108 6.478 3.212 6.595 2.2961 0.5426 -0.1509 + 236GLY C11109 6.469 3.305 6.779 0.0673 -0.4608 1.3127 + 236GLY O11110 6.536 3.213 6.817 -0.2450 -0.0145 -0.1021 + 237PRO N11111 6.421 3.407 6.858 -0.2794 -0.2284 0.1087 + 237PRO CD11112 6.358 3.533 6.807 0.4987 -0.3037 0.5530 + 237PRO HD111113 6.252 3.518 6.776 -0.2153 0.2019 2.6104 + 237PRO HD211114 6.409 3.571 6.716 -0.6579 -1.1439 -0.4877 + 237PRO CA11115 6.440 3.411 6.998 0.7462 0.7469 -0.4971 + 237PRO HA11116 6.546 3.410 7.017 0.4916 -2.3276 1.5631 + 237PRO CB11117 6.355 3.530 7.043 0.4095 0.2113 -0.0530 + 237PRO HB111118 6.386 3.567 7.143 -0.8151 0.8816 0.0977 + 237PRO HB211119 6.246 3.514 7.053 0.3811 1.3889 1.9702 + 237PRO CG11120 6.369 3.630 6.919 -0.3072 0.5109 -0.3167 + 237PRO HG111121 6.287 3.704 6.918 0.4200 1.3269 -0.7065 + 237PRO HG211122 6.466 3.684 6.910 -0.7883 1.5538 0.5201 + 237PRO C11123 6.389 3.282 7.058 -0.7405 0.1567 -0.3106 + 237PRO O11124 6.464 3.221 7.135 -0.0748 0.7009 0.2928 + 238ALA N11125 6.263 3.235 7.030 0.1370 0.8284 0.3377 + 238ALA HN11126 6.216 3.282 6.956 3.0071 0.8742 -1.6576 + 238ALA CA11127 6.196 3.119 7.090 0.8012 -0.1698 1.1886 + 238ALA HA11128 6.172 3.131 7.195 -2.2667 1.2623 0.4214 + 238ALA CB11129 6.062 3.100 7.023 -0.7862 -0.0980 -0.2306 + 238ALA HB111130 5.999 3.190 7.035 -3.2906 -1.9026 1.1730 + 238ALA HB211131 6.011 3.017 7.077 1.2570 -0.5978 1.0428 + 238ALA HB311132 6.060 3.075 6.914 -0.6716 1.3235 -0.5792 + 238ALA C11133 6.281 3.000 7.067 -0.5566 -0.5282 -0.2872 + 238ALA O11134 6.296 2.927 7.169 -0.6640 0.1864 -0.1746 + 239ILE N11135 6.343 2.975 6.949 0.0223 -0.1371 0.4285 + 239ILE HN11136 6.320 3.037 6.874 2.4114 1.2333 0.7441 + 239ILE CA11137 6.445 2.881 6.915 0.0173 0.5476 -0.9134 + 239ILE HA11138 6.407 2.785 6.948 -4.2350 2.6248 1.0697 + 239ILE CB11139 6.458 2.877 6.767 -0.7779 0.3186 -0.4719 + 239ILE HB11140 6.489 2.976 6.727 1.5708 0.7514 2.1418 + 239ILE CG211141 6.566 2.765 6.731 -0.6189 0.0122 -0.6240 + 239ILE HG2111142 6.666 2.797 6.766 0.3644 0.2554 -3.3723 + 239ILE HG2211143 6.587 2.755 6.622 1.0858 -2.2940 -0.1650 + 239ILE HG2311144 6.540 2.671 6.784 -0.9755 0.0770 -0.6782 + 239ILE CG111145 6.331 2.830 6.698 0.3641 0.1504 -0.6266 + 239ILE HG1111146 6.252 2.907 6.704 -0.0837 -0.3054 -0.6122 + 239ILE HG1211147 6.290 2.737 6.742 1.1520 0.5807 1.0799 + 239ILE CD11148 6.348 2.803 6.547 0.2336 -0.4643 0.3676 + 239ILE HD111149 6.396 2.898 6.516 -0.3775 0.2354 1.4963 + 239ILE HD211150 6.252 2.786 6.494 -0.6237 2.0851 0.9924 + 239ILE HD311151 6.406 2.710 6.525 0.5520 -0.2289 0.2007 + 239ILE C11152 6.572 2.887 6.993 0.3465 0.2726 0.0388 + 239ILE O11153 6.622 2.785 7.042 0.2377 -0.2108 0.8251 + 240VAL N11154 6.639 3.001 7.003 0.0842 -0.1198 0.2419 + 240VAL HN11155 6.604 3.084 6.960 0.1079 -0.7377 -0.9973 + 240VAL CA11156 6.755 3.013 7.083 -0.4780 -0.2358 -0.0687 + 240VAL HA11157 6.814 2.929 7.048 1.9616 0.6344 1.6656 + 240VAL CB11158 6.840 3.139 7.044 0.9628 0.5485 -0.2633 + 240VAL HB11159 6.776 3.228 7.059 -0.4505 -0.5544 0.5475 + 240VAL CG111160 6.971 3.160 7.116 -0.5372 0.2968 -0.2251 + 240VAL HG1111161 7.032 3.075 7.078 -0.9107 1.0694 -2.7214 + 240VAL HG1211162 6.966 3.152 7.227 2.2420 -1.6322 -0.1393 + 240VAL HG1311163 7.019 3.254 7.082 0.8717 -0.1641 0.4270 + 240VAL CG211164 6.876 3.122 6.893 -0.2955 -0.0938 0.0715 + 240VAL HG2111165 6.912 3.219 6.854 -0.4055 0.0602 0.3492 + 240VAL HG2211166 6.792 3.091 6.828 1.2502 -0.5510 -1.8084 + 240VAL HG2311167 6.951 3.044 6.869 0.1910 0.3502 0.1322 + 240VAL C11168 6.730 2.997 7.234 -0.1221 -0.2213 0.3685 + 240VAL O11169 6.813 2.939 7.301 -0.0260 0.0645 -0.4886 + 241ARG N11170 6.622 3.052 7.288 0.0301 -0.1114 0.0857 + 241ARG HN11171 6.556 3.110 7.240 -0.1834 -0.7330 -0.3781 + 241ARG CA11172 6.609 3.081 7.438 0.4139 -0.3947 0.0077 + 241ARG HA11173 6.700 3.054 7.489 -0.0062 -0.0163 0.9698 + 241ARG CB11174 6.568 3.230 7.454 -0.7879 -0.0690 -0.0078 + 241ARG HB111175 6.537 3.249 7.559 -0.5092 1.4827 -0.1884 + 241ARG HB211176 6.485 3.256 7.385 -0.0232 -2.1089 -1.8157 + 241ARG CG11177 6.677 3.327 7.422 0.1602 0.1969 0.2687 + 241ARG HG111178 6.725 3.297 7.326 -2.9848 -2.6554 -0.5787 + 241ARG HG211179 6.759 3.328 7.497 0.7767 1.1914 -0.3826 + 241ARG CD11180 6.623 3.476 7.408 0.3908 0.3850 -0.1314 + 241ARG HD111181 6.529 3.487 7.351 -1.8778 0.7834 3.3511 + 241ARG HD211182 6.702 3.551 7.384 0.6479 0.4943 0.9994 + 241ARG NE11183 6.578 3.496 7.550 0.5550 0.1261 -0.0809 + 241ARG HE11184 6.610 3.438 7.625 -1.1757 -1.7375 -0.7100 + 241ARG CZ11185 6.504 3.601 7.587 -0.7930 -0.2649 -0.2508 + 241ARG NH111186 6.471 3.595 7.716 0.2967 -0.1236 -0.1012 + 241ARG HH1111187 6.487 3.510 7.765 -1.4632 -0.0002 0.7725 + 241ARG HH1211188 6.419 3.672 7.755 -0.8741 -0.1852 -1.4417 + 241ARG NH211189 6.475 3.703 7.509 -0.4443 -0.6450 -0.3379 + 241ARG HH2111190 6.515 3.703 7.417 -1.0069 -0.8456 -0.5958 + 241ARG HH2211191 6.429 3.785 7.543 -2.1894 -0.8719 -1.9741 + 241ARG C11192 6.501 2.994 7.514 -0.0130 0.3887 -0.8757 + 241ARG O11193 6.507 2.986 7.637 0.2869 0.1064 0.2330 + 242GLY N11194 6.405 2.943 7.442 0.0472 -0.2959 -0.5773 + 242GLY HN11195 6.419 2.940 7.343 0.0885 0.2258 -0.5887 + 242GLY CA11196 6.294 2.866 7.492 -0.1952 -0.0889 0.1027 + 242GLY HA111197 6.344 2.779 7.530 -1.6813 -1.3875 -0.8178 + 242GLY HA211198 6.230 2.864 7.405 0.3270 1.4012 -0.3575 + 242GLY C11199 6.214 2.926 7.595 0.6563 0.2091 -0.1862 + 242GLY O11200 6.201 3.048 7.611 0.2189 -0.1218 0.0290 + 243GLY N11201 6.143 2.842 7.674 0.2281 -0.4797 -0.6856 + 243GLY HN11202 6.158 2.746 7.656 0.0808 -0.3360 -1.6580 + 243GLY CA11203 6.054 2.878 7.788 0.2861 0.3102 -0.2016 + 243GLY HA111204 6.108 2.948 7.850 -1.5588 1.0929 0.5718 + 243GLY HA211205 6.024 2.785 7.833 0.4874 0.4615 0.2470 + 243GLY C11206 5.921 2.939 7.744 0.3467 0.2586 0.4725 + 243GLY O11207 5.848 2.883 7.668 -0.0919 0.1872 -0.4881 + 244HSD N11208 5.885 3.059 7.799 0.0241 -1.0682 0.1415 + 244HSD HN11209 5.954 3.108 7.851 0.3102 -2.4484 1.1222 + 244HSD CA11210 5.752 3.130 7.787 -0.3022 0.6085 -0.0355 + 244HSD HA11211 5.675 3.054 7.795 -0.0288 0.2805 -0.5431 + 244HSD CB11212 5.711 3.228 7.897 -0.4050 0.0442 0.2266 + 244HSD HB111213 5.610 3.274 7.883 -0.9065 -0.9863 0.3329 + 244HSD HB211214 5.781 3.313 7.912 -1.1364 0.4939 1.3094 + 244HSD ND111215 5.812 3.186 8.127 0.3275 -0.0170 0.0081 + 244HSD HD111216 5.897 3.235 8.113 0.0989 -0.3802 -3.3250 + 244HSD CG11217 5.711 3.162 8.035 0.5727 -0.3276 0.4034 + 244HSD CE111218 5.782 3.117 8.244 0.0980 -0.3093 -0.0099 + 244HSD HE111219 5.843 3.105 8.333 0.1438 -0.9012 -0.1156 + 244HSD NE211220 5.665 3.059 8.234 0.1953 0.4068 0.0332 + 244HSD CD211221 5.618 3.088 8.104 -0.8083 -0.0443 -0.5250 + 244HSD HD211222 5.516 3.064 8.076 -0.0959 -1.2098 -2.3428 + 244HSD C11223 5.729 3.198 7.650 -0.3703 -0.0372 0.3594 + 244HSD O11224 5.618 3.232 7.607 0.2449 -0.2585 0.0900 + 245LEU N11225 5.834 3.219 7.566 -0.0039 0.0485 0.3763 + 245LEU HN11226 5.925 3.195 7.600 0.6598 0.3853 -1.0844 + 245LEU CA11227 5.824 3.265 7.426 -0.6870 -0.0918 -0.5837 + 245LEU HA11228 5.762 3.352 7.437 -0.8189 -0.3913 1.4518 + 245LEU CB11229 5.971 3.284 7.370 -0.4102 -0.1134 -0.3332 + 245LEU HB111230 5.972 3.319 7.265 -0.7750 -0.1187 -0.3383 + 245LEU HB211231 6.015 3.182 7.369 1.8149 0.7879 -1.6002 + 245LEU CG11232 6.074 3.369 7.460 0.4886 1.0990 -0.1536 + 245LEU HG11233 6.064 3.332 7.564 -0.1975 0.2699 -0.4984 + 245LEU CD111234 6.206 3.349 7.398 0.5044 0.4435 -0.1831 + 245LEU HD1111235 6.238 3.243 7.389 0.3167 0.3288 0.4235 + 245LEU HD1211236 6.286 3.411 7.445 0.7512 1.6258 -2.0791 + 245LEU HD1311237 6.205 3.380 7.292 0.9665 -1.7035 -0.8500 + 245LEU CD211238 6.033 3.513 7.473 0.0502 0.3117 -0.2439 + 245LEU HD2111239 6.017 3.565 7.376 -1.1715 1.8249 0.7291 + 245LEU HD2211240 6.102 3.574 7.535 -0.4971 0.8419 -0.1507 + 245LEU HD2311241 5.942 3.524 7.536 0.0094 -0.8615 -0.0799 + 245LEU C11242 5.756 3.167 7.330 -0.2578 0.4437 -0.1318 + 245LEU O11243 5.687 3.207 7.236 0.1621 0.0611 0.4794 + 246TRP N11244 5.766 3.032 7.367 0.1594 -0.0702 0.0896 + 246TRP HN11245 5.825 3.012 7.444 -0.2456 1.6754 0.8972 + 246TRP CA11246 5.687 2.934 7.302 -0.3830 0.3817 0.5651 + 246TRP HA11247 5.708 2.959 7.199 -0.1572 -1.1212 0.2178 + 246TRP CB11248 5.727 2.785 7.332 -0.3371 1.1720 -0.0336 + 246TRP HB111249 5.665 2.711 7.278 0.0299 0.7315 0.1468 + 246TRP HB211250 5.720 2.761 7.440 -3.6032 -1.3993 -0.6645 + 246TRP CG11251 5.863 2.753 7.286 0.4255 0.9638 0.5969 + 246TRP CD111252 5.981 2.740 7.356 -0.5760 0.4151 0.0696 + 246TRP HD111253 5.998 2.764 7.460 1.0977 0.2287 -0.1253 + 246TRP NE111254 6.080 2.721 7.269 0.0035 0.0213 0.0365 + 246TRP HE111255 6.174 2.702 7.289 0.0636 -1.3100 -1.3935 + 246TRP CE211256 6.030 2.723 7.146 -0.2111 -0.0361 0.2135 + 246TRP CD211257 5.893 2.734 7.147 0.3385 -0.8091 0.0665 + 246TRP CE311258 5.818 2.738 7.032 0.4182 -0.5495 -0.2686 + 246TRP HE311259 5.710 2.744 7.030 0.2649 -1.7061 1.6622 + 246TRP CZ311260 5.884 2.750 6.914 -0.3836 -0.2178 -0.0629 + 246TRP HZ311261 5.842 2.758 6.815 -1.3548 -1.4541 0.2219 + 246TRP CZ211262 6.095 2.717 7.021 0.1025 -0.4913 -0.7970 + 246TRP HZ211263 6.202 2.720 7.026 0.0225 1.1522 2.0532 + 246TRP CH211264 6.020 2.748 6.904 -0.0153 1.2644 0.7342 + 246TRP HH211265 6.076 2.759 6.813 -1.2327 -1.0336 -0.3830 + 246TRP C11266 5.541 2.939 7.331 -1.1694 0.2223 0.1491 + 246TRP O11267 5.457 2.879 7.263 -0.4372 -0.1403 1.0313 + 247ASN N11268 5.505 3.013 7.441 0.1462 -0.0611 0.1841 + 247ASN HN11269 5.564 3.064 7.504 0.9968 -2.1607 1.1913 + 247ASN CA11270 5.372 3.013 7.476 -0.7590 -0.2293 0.4987 + 247ASN HA11271 5.338 2.912 7.457 0.7247 -0.6188 -0.2302 + 247ASN CB11272 5.355 3.035 7.623 0.2898 -0.5740 -0.1996 + 247ASN HB111273 5.245 3.050 7.637 0.3689 0.1636 -0.3320 + 247ASN HB211274 5.391 3.139 7.639 -0.8651 -0.3057 0.8715 + 247ASN CG11275 5.409 2.930 7.719 0.3606 -0.0808 0.1295 + 247ASN OD111276 5.429 2.949 7.838 0.0341 0.1558 -0.6588 + 247ASN ND211277 5.444 2.808 7.665 -0.0663 -0.1618 0.4695 + 247ASN HD2111278 5.505 2.757 7.724 0.1874 0.2808 0.5962 + 247ASN HD2211279 5.444 2.796 7.566 -0.5391 1.5503 0.2199 + 247ASN C11280 5.287 3.103 7.384 -0.1884 -0.1421 -0.1488 + 247ASN O11281 5.322 3.224 7.369 -0.3454 0.2895 -0.1651 + 248GLY N11282 5.189 3.042 7.315 0.6128 -0.5499 -0.3548 + 248GLY HN11283 5.169 2.945 7.323 0.9202 -0.7333 -1.5037 + 248GLY CA11284 5.091 3.118 7.238 0.0292 0.2024 -0.1557 + 248GLY HA111285 5.039 3.190 7.299 0.4503 -0.7805 1.4452 + 248GLY HA211286 5.022 3.043 7.203 2.5396 -1.1866 -2.5054 + 248GLY C11287 5.144 3.176 7.111 -0.6700 0.1039 -0.0420 + 248GLY O11288 5.090 3.267 7.054 -0.2916 0.0240 -0.5736 + 249HSD N11289 5.253 3.113 7.058 0.6933 0.0667 -0.2085 + 249HSD HN11290 5.298 3.038 7.105 1.2506 1.5384 1.7092 + 249HSD CA11291 5.314 3.160 6.936 0.5349 -0.2725 0.1226 + 249HSD HA11292 5.312 3.268 6.937 1.7763 -0.2058 -1.0292 + 249HSD CB11293 5.463 3.097 6.932 0.1707 -0.3475 -0.0474 + 249HSD HB111294 5.454 2.987 6.938 0.8049 -0.5123 -1.6378 + 249HSD HB211295 5.516 3.122 7.026 1.4285 -0.0706 -0.8107 + 249HSD ND111296 5.612 3.240 6.790 -0.1032 0.2115 -0.3924 + 249HSD HD111297 5.615 3.315 6.856 -1.4239 -0.4117 0.4058 + 249HSD CG11298 5.543 3.122 6.810 -0.1743 -0.4818 1.0785 + 249HSD CE111299 5.673 3.237 6.669 -0.7372 -0.1974 -0.3797 + 249HSD HE111300 5.741 3.307 6.620 0.4469 -0.3147 1.0209 + 249HSD NE211301 5.642 3.120 6.609 0.1597 0.0854 -1.1382 + 249HSD CD211302 5.558 3.052 6.691 -0.5847 -0.2081 -0.8026 + 249HSD HD211303 5.513 2.957 6.665 -0.0353 -0.4799 -0.7780 + 249HSD C11304 5.239 3.114 6.810 -0.2157 -0.0476 -0.2038 + 249HSD O11305 5.241 3.181 6.707 -0.1623 -0.6501 0.6053 + 250TRP N11306 5.164 3.008 6.816 1.0558 0.0478 -0.6157 + 250TRP HN11307 5.158 2.968 6.908 -1.4870 1.0474 -0.2486 + 250TRP CA11308 5.083 2.947 6.708 0.2568 -0.2571 -0.1572 + 250TRP HA11309 5.152 2.911 6.633 0.7503 -0.9873 0.6184 + 250TRP CB11310 5.010 2.823 6.772 -0.1906 0.7316 -0.4948 + 250TRP HB111311 5.087 2.763 6.824 0.6205 1.5360 -0.7194 + 250TRP HB211312 4.951 2.764 6.700 -0.5993 1.4971 -0.8022 + 250TRP CG11313 4.908 2.852 6.882 -0.0307 0.2459 -0.7024 + 250TRP CD111314 4.935 2.854 7.018 0.7881 -0.5120 0.4299 + 250TRP HD111315 5.030 2.842 7.068 0.2862 4.6854 3.4045 + 250TRP NE111316 4.816 2.861 7.086 0.0875 -0.3010 -0.4828 + 250TRP HE111317 4.806 2.876 7.182 -3.1572 -0.1627 -0.7377 + 250TRP CE211318 4.715 2.871 7.004 0.5646 -0.2163 -0.5515 + 250TRP CD211319 4.762 2.859 6.871 0.5091 -0.6179 -0.2070 + 250TRP CE311320 4.679 2.855 6.762 -1.1972 -0.0749 1.0944 + 250TRP HE311321 4.711 2.829 6.663 1.3403 -0.1625 1.8767 + 250TRP CZ311322 4.543 2.889 6.785 -0.5098 0.1308 -0.7937 + 250TRP HZ311323 4.471 2.890 6.704 1.2968 -1.5003 -2.5615 + 250TRP CZ211324 4.581 2.905 7.029 0.4699 0.4194 -0.2851 + 250TRP HZ211325 4.545 2.917 7.130 -0.3262 0.8131 -0.6055 + 250TRP CH211326 4.499 2.921 6.916 0.2111 0.0652 -0.5186 + 250TRP HH211327 4.403 2.969 6.927 -0.7874 -1.2081 -2.8122 + 250TRP C11328 4.985 3.051 6.645 0.0657 0.0587 -0.2801 + 250TRP O11329 4.976 3.064 6.525 0.5697 1.0224 -0.0838 + 251VAL N11330 4.913 3.137 6.727 -0.1382 0.5147 0.0769 + 251VAL HN11331 4.908 3.109 6.822 -2.3104 -0.4545 -0.2641 + 251VAL CA11332 4.828 3.245 6.680 0.2026 -0.0710 0.0623 + 251VAL HA11333 4.742 3.202 6.630 0.0007 1.6828 -1.1919 + 251VAL CB11334 4.787 3.315 6.807 0.5561 -0.1138 1.0785 + 251VAL HB11335 4.879 3.343 6.861 1.0617 -0.8005 0.5979 + 251VAL CG111336 4.706 3.436 6.779 -0.0877 -0.8613 0.1699 + 251VAL HG1111337 4.765 3.520 6.737 1.6187 -1.0178 2.0969 + 251VAL HG1211338 4.651 3.475 6.867 0.0553 1.7725 -0.7881 + 251VAL HG1311339 4.629 3.406 6.705 0.7995 0.1060 -1.2256 + 251VAL CG211340 4.701 3.225 6.901 0.3496 0.4046 -0.2921 + 251VAL HG2111341 4.758 3.136 6.934 -0.9121 -0.0237 0.7961 + 251VAL HG2211342 4.627 3.173 6.837 -0.9733 0.7593 0.8913 + 251VAL HG2311343 4.654 3.278 6.986 -0.9958 -0.9796 -0.1260 + 251VAL C11344 4.888 3.345 6.584 0.3802 0.6263 0.4276 + 251VAL O11345 4.825 3.377 6.478 -0.0815 -0.2694 -0.2396 + 252PHE N11346 5.013 3.375 6.603 -0.2204 -0.1907 -0.3991 + 252PHE HN11347 5.058 3.335 6.682 -1.8422 0.6055 0.9952 + 252PHE CA11348 5.089 3.470 6.522 0.1644 0.0274 -0.2809 + 252PHE HA11349 5.034 3.562 6.526 -1.1889 -0.7820 1.1039 + 252PHE CB11350 5.230 3.490 6.586 0.0868 -0.0326 0.8305 + 252PHE HB111351 5.293 3.538 6.508 1.0431 -1.8874 0.3908 + 252PHE HB211352 5.270 3.386 6.592 -1.9929 -0.8150 2.2866 + 252PHE CG11353 5.239 3.559 6.719 0.1719 -0.5036 0.1433 + 252PHE CD111354 5.345 3.531 6.807 -0.0127 -0.1995 0.0323 + 252PHE HD111355 5.416 3.452 6.789 -1.0024 -0.9101 -0.8576 + 252PHE CE111356 5.333 3.590 6.936 -0.2557 -0.4820 0.5136 + 252PHE HE111357 5.407 3.563 7.010 1.1001 -0.6308 -0.8444 + 252PHE CZ11358 5.237 3.692 6.969 0.7717 -0.2107 0.2971 + 252PHE HZ11359 5.263 3.755 7.053 0.4673 0.1270 0.1423 + 252PHE CD211360 5.144 3.663 6.749 -0.2631 -0.7397 -0.5657 + 252PHE HD211361 5.065 3.692 6.681 0.1511 1.6292 -0.1383 + 252PHE CE211362 5.153 3.734 6.871 0.0969 0.1726 0.2959 + 252PHE HE211363 5.082 3.814 6.888 1.2594 1.6242 -1.4546 + 252PHE C11364 5.109 3.429 6.382 -0.2637 -0.1433 0.2160 + 252PHE O11365 5.118 3.514 6.290 -0.5570 -0.0780 -0.2387 + 253TRP N11366 5.104 3.303 6.352 0.0533 -0.0451 -0.5526 + 253TRP HN11367 5.111 3.237 6.427 -2.3372 0.4634 0.1868 + 253TRP CA11368 5.107 3.249 6.220 0.3516 -0.8505 0.0457 + 253TRP HA11369 5.164 3.317 6.159 1.5927 -1.8683 0.0109 + 253TRP CB11370 5.166 3.112 6.212 -0.0105 -0.3581 0.7108 + 253TRP HB111371 5.156 3.075 6.107 -1.8407 -0.5483 0.9093 + 253TRP HB211372 5.107 3.056 6.287 1.8154 1.3655 3.6142 + 253TRP CG11373 5.305 3.102 6.257 -0.0121 -0.3884 -0.3619 + 253TRP CD111374 5.354 3.088 6.384 -0.1441 0.0633 0.0627 + 253TRP HD111375 5.297 3.094 6.476 1.0855 1.0780 0.7871 + 253TRP NE111376 5.488 3.058 6.374 -0.5110 -0.0552 -0.0824 + 253TRP HE111377 5.546 3.071 6.452 -1.8997 1.8659 0.7209 + 253TRP CE211378 5.529 3.052 6.246 -0.1172 0.2071 -0.0399 + 253TRP CD211379 5.411 3.075 6.168 -0.5930 -0.3207 0.2865 + 253TRP CE311380 5.422 3.072 6.027 -0.3584 -0.7548 0.5224 + 253TRP HE311381 5.341 3.101 5.962 0.2820 0.7390 0.3414 + 253TRP CZ311382 5.544 3.039 5.972 0.8118 -0.4770 0.4344 + 253TRP HZ311383 5.559 3.010 5.869 1.8479 0.2915 0.3472 + 253TRP CZ211384 5.650 3.028 6.193 0.0789 -0.0856 0.1946 + 253TRP HZ211385 5.736 3.005 6.254 -0.7149 0.2097 1.4750 + 253TRP CH211386 5.654 3.016 6.056 0.0482 -0.5794 0.6491 + 253TRP HH211387 5.748 2.994 6.007 -0.9044 -2.0676 -0.6282 + 253TRP C11388 4.962 3.243 6.165 0.2247 0.1051 -0.2525 + 253TRP O11389 4.921 3.316 6.076 0.0280 0.3499 0.1297 + 254VAL N11390 4.876 3.164 6.239 0.0677 0.7219 0.0599 + 254VAL HN11391 4.894 3.122 6.328 0.1845 -1.9125 -1.1157 + 254VAL CA11392 4.745 3.110 6.197 0.2735 -0.1231 0.5030 + 254VAL HA11393 4.755 3.060 6.102 -1.1424 -1.0404 0.8234 + 254VAL CB11394 4.708 3.007 6.299 0.7660 -0.8594 -0.0064 + 254VAL HB11395 4.727 3.056 6.396 0.1777 0.6990 -0.6368 + 254VAL CG111396 4.555 2.964 6.298 -0.1569 0.1484 -0.1388 + 254VAL HG1111397 4.523 2.929 6.198 0.0456 -1.9018 0.4740 + 254VAL HG1211398 4.499 3.052 6.336 -1.4811 -0.5338 -0.4804 + 254VAL HG1311399 4.538 2.887 6.376 -1.2041 1.6009 1.1412 + 254VAL CG211400 4.792 2.885 6.268 0.2464 -0.1532 -0.4634 + 254VAL HG2111401 4.741 2.808 6.328 -1.0517 1.7059 0.9379 + 254VAL HG2211402 4.890 2.898 6.318 -0.3555 -1.1298 1.0284 + 254VAL HG2311403 4.811 2.866 6.160 2.4907 -1.2875 0.0663 + 254VAL C11404 4.642 3.207 6.163 0.1161 -0.0406 -0.5271 + 254VAL O11405 4.571 3.199 6.066 0.1337 0.5932 0.0312 + 255GLY N11406 4.640 3.314 6.241 -0.4207 -0.1208 0.0545 + 255GLY HN11407 4.712 3.325 6.310 -0.5716 -1.9730 0.5439 + 255GLY CA11408 4.546 3.423 6.234 -0.4229 0.3863 0.2528 + 255GLY HA111409 4.536 3.480 6.325 -0.3791 0.5988 0.1257 + 255GLY HA211410 4.453 3.381 6.199 0.6892 -0.8285 -1.4358 + 255GLY C11411 4.568 3.522 6.131 -0.4491 -0.7688 0.3715 + 255GLY O11412 4.479 3.548 6.054 0.3609 -0.5738 0.4939 + 256PRO N11413 4.684 3.589 6.126 -0.4325 0.0544 0.6705 + 256PRO CD11414 4.771 3.622 6.234 -0.2531 -0.5031 -1.2771 + 256PRO HD111415 4.849 3.543 6.246 -0.5183 -0.6969 -0.8057 + 256PRO HD211416 4.715 3.639 6.328 -0.3163 0.9280 -1.5550 + 256PRO CA11417 4.723 3.663 6.004 0.2829 -0.3747 0.5123 + 256PRO HA11418 4.644 3.737 5.999 1.5631 0.9279 -2.6744 + 256PRO CB11419 4.853 3.732 6.042 0.6221 -0.4556 0.7670 + 256PRO HB111420 4.864 3.820 5.973 0.3694 -1.4086 -0.5287 + 256PRO HB211421 4.937 3.662 6.021 -0.1338 -0.6971 -1.8361 + 256PRO CG11422 4.827 3.752 6.193 0.5545 0.2044 -0.5073 + 256PRO HG111423 4.912 3.781 6.258 -0.7262 0.3226 1.1748 + 256PRO HG211424 4.746 3.826 6.213 0.0726 -0.3861 -0.2367 + 256PRO C11425 4.716 3.591 5.875 0.3152 0.0614 -0.3136 + 256PRO O11426 4.681 3.653 5.770 -0.3631 0.0853 0.5081 + 257ALA N11427 4.754 3.459 5.879 -0.5263 -0.3612 -0.8025 + 257ALA HN11428 4.804 3.424 5.958 -0.4330 0.3322 -0.5421 + 257ALA CA11429 4.725 3.371 5.765 -0.6902 -0.1520 -0.4812 + 257ALA HA11430 4.771 3.421 5.681 -2.7147 1.7288 -0.5594 + 257ALA CB11431 4.799 3.233 5.787 -0.2541 -0.0688 0.5299 + 257ALA HB111432 4.755 3.168 5.866 -0.5893 0.7847 1.0517 + 257ALA HB211433 4.906 3.249 5.815 0.1457 0.1101 -0.9973 + 257ALA HB311434 4.800 3.174 5.692 0.1582 0.2060 0.3610 + 257ALA C11435 4.579 3.344 5.720 0.1822 -0.5883 0.2525 + 257ALA O11436 4.545 3.356 5.600 0.1164 0.0443 0.3896 + 258ILE N11437 4.482 3.319 5.812 -0.1615 0.5986 -0.2529 + 258ILE HN11438 4.509 3.299 5.906 -2.8714 0.3216 0.5379 + 258ILE CA11439 4.343 3.335 5.781 -0.3835 -0.1308 -0.5960 + 258ILE HA11440 4.329 3.265 5.700 1.5804 -2.8908 1.2421 + 258ILE CB11441 4.266 3.280 5.898 0.2084 -0.0070 -0.0223 + 258ILE HB11442 4.324 3.323 5.983 1.8323 0.5809 -1.3620 + 258ILE CG211443 4.119 3.327 5.903 0.1187 -0.1900 0.3669 + 258ILE HG2111444 4.112 3.433 5.936 -0.3811 0.2805 -1.1761 + 258ILE HG2211445 4.061 3.255 5.965 -1.1809 -2.1297 -2.8397 + 258ILE HG2311446 4.085 3.323 5.797 1.8639 -0.5379 -0.2250 + 258ILE CG111447 4.289 3.123 5.915 0.4217 -0.3013 0.5891 + 258ILE HG1111448 4.271 3.111 6.024 -0.8872 0.2532 0.4419 + 258ILE HG1211449 4.394 3.092 5.895 0.4256 0.1022 -0.0062 + 258ILE CD11450 4.196 3.034 5.833 1.0671 -0.0811 -0.0836 + 258ILE HD111451 4.227 3.025 5.727 -1.9973 -3.3286 -0.8936 + 258ILE HD211452 4.091 3.069 5.832 0.9002 -0.5615 0.3313 + 258ILE HD311453 4.190 2.938 5.888 1.6998 0.6932 1.4170 + 258ILE C11454 4.290 3.474 5.735 0.4886 0.3249 -0.1815 + 258ILE O11455 4.212 3.479 5.645 0.4042 0.3509 0.3078 + 259ALA N11456 4.332 3.582 5.803 0.3490 0.1044 -0.3091 + 259ALA HN11457 4.394 3.575 5.881 1.5563 4.0605 -0.6905 + 259ALA CA11458 4.300 3.720 5.769 0.7628 -0.0130 0.5529 + 259ALA HA11459 4.193 3.734 5.778 0.5188 -0.6555 -1.1294 + 259ALA CB11460 4.366 3.809 5.870 -0.2248 0.0560 -0.3069 + 259ALA HB111461 4.359 3.772 5.974 0.3035 0.2623 -0.1931 + 259ALA HB211462 4.337 3.916 5.865 -0.0722 0.3716 3.1531 + 259ALA HB311463 4.473 3.811 5.841 0.1977 1.4051 1.1503 + 259ALA C11464 4.343 3.754 5.629 -0.2345 0.3102 0.4265 + 259ALA O11465 4.267 3.807 5.545 0.3236 0.4020 -0.4681 + 260CYS N11466 4.465 3.707 5.588 0.7364 0.0502 0.5977 + 260CYS HN11467 4.524 3.675 5.662 -1.0267 -0.7338 1.7451 + 260CYS CA11468 4.516 3.708 5.461 0.4391 0.2776 0.4827 + 260CYS HA11469 4.518 3.806 5.417 -0.7470 0.9015 1.7549 + 260CYS CB11470 4.657 3.659 5.459 -0.4292 -0.4816 0.1283 + 260CYS HB111471 4.664 3.557 5.502 -0.2428 -0.9227 -0.9272 + 260CYS HB211472 4.719 3.733 5.515 -1.7828 1.3948 -0.7238 + 260CYS SG11473 4.747 3.646 5.304 -0.1071 0.1533 0.6127 + 260CYS HG111474 4.826 3.751 5.323 0.9845 0.0870 -2.8585 + 260CYS C11475 4.432 3.631 5.355 -0.5337 -0.5894 -0.4461 + 260CYS O11476 4.405 3.682 5.248 0.3374 -0.0701 0.6100 + 261VAL N11477 4.389 3.510 5.381 0.5414 0.3103 -0.4212 + 261VAL HN11478 4.418 3.457 5.460 -0.3247 -2.2911 -1.7247 + 261VAL CA11479 4.289 3.436 5.298 0.7357 -0.0848 -0.8593 + 261VAL HA11480 4.325 3.426 5.196 0.1068 -1.8752 -0.9465 + 261VAL CB11481 4.271 3.290 5.342 0.4268 0.3621 -0.2681 + 261VAL HB11482 4.251 3.286 5.451 1.4023 -1.5939 -0.1271 + 261VAL CG111483 4.150 3.222 5.272 0.6769 -0.3204 -0.2692 + 261VAL HG1111484 4.161 3.208 5.163 -0.9858 -2.6792 -0.1880 + 261VAL HG1211485 4.062 3.280 5.308 1.1141 0.9672 -1.1881 + 261VAL HG1311486 4.125 3.119 5.303 -0.3038 0.4566 1.6950 + 261VAL CG211487 4.400 3.206 5.317 0.0490 0.3902 0.3979 + 261VAL HG2111488 4.498 3.252 5.341 -0.2865 1.0293 0.5682 + 261VAL HG2211489 4.411 3.194 5.207 2.0540 1.0576 0.4941 + 261VAL HG2311490 4.392 3.106 5.366 0.9091 -0.7289 -1.6302 + 261VAL C11491 4.157 3.507 5.275 -0.5928 -0.7842 -0.2134 + 261VAL O11492 4.105 3.517 5.165 -0.3128 -0.2866 -0.2246 + 262ALA N11493 4.094 3.565 5.379 -0.0607 -0.3463 0.5448 + 262ALA HN11494 4.135 3.563 5.470 -0.9453 2.8513 1.1303 + 262ALA CA11495 3.971 3.647 5.379 -0.5129 -0.0642 -0.8712 + 262ALA HA11496 3.888 3.593 5.336 -1.3556 0.3579 0.1906 + 262ALA CB11497 3.943 3.674 5.528 0.1287 0.5079 0.0128 + 262ALA HB111498 3.922 3.577 5.578 -2.9268 0.8822 -0.3477 + 262ALA HB211499 3.876 3.762 5.543 1.5063 1.1184 3.2658 + 262ALA HB311500 4.035 3.718 5.572 -0.7752 -0.5956 3.3064 + 262ALA C11501 3.992 3.778 5.305 0.5823 -0.3001 0.1279 + 262ALA O11502 3.904 3.819 5.234 -0.4480 0.0038 0.3129 + 263PHE N11503 4.107 3.846 5.317 -0.5114 0.2045 0.5348 + 263PHE HN11504 4.176 3.818 5.383 0.1428 2.0848 0.7132 + 263PHE CA11505 4.149 3.961 5.237 -0.6159 0.9780 0.7055 + 263PHE HA11506 4.079 4.042 5.247 0.4166 2.2680 -1.5832 + 263PHE CB11507 4.289 4.015 5.295 0.2010 0.3959 0.6600 + 263PHE HB111508 4.345 3.920 5.311 -1.6402 -0.6260 1.3726 + 263PHE HB211509 4.284 4.058 5.397 0.5041 1.1484 0.3615 + 263PHE CG11510 4.369 4.103 5.200 -0.0460 0.2755 0.5959 + 263PHE CD111511 4.327 4.234 5.181 0.2387 0.2203 -0.4701 + 263PHE HD111512 4.238 4.271 5.229 -1.6781 -2.1362 -1.9836 + 263PHE CE111513 4.387 4.309 5.086 -0.1959 0.5677 0.4792 + 263PHE HE111514 4.354 4.408 5.063 0.7709 0.5010 -1.3406 + 263PHE CZ11515 4.493 4.260 5.012 0.3995 -1.0780 0.6378 + 263PHE HZ11516 4.548 4.318 4.939 -1.2766 0.6668 0.6857 + 263PHE CD211517 4.480 4.045 5.129 0.6082 -0.0543 -0.5472 + 263PHE HD211518 4.508 3.943 5.148 -1.2535 -0.9074 -2.1058 + 263PHE CE211519 4.541 4.130 5.032 0.4037 -0.3185 -0.2607 + 263PHE HE211520 4.626 4.096 4.976 0.5747 0.7392 -0.6738 + 263PHE C11521 4.164 3.936 5.084 -0.5604 0.9849 -0.6429 + 263PHE O11522 4.126 4.006 4.996 0.0762 -0.0392 -0.4401 + 264ALA N11523 4.224 3.819 5.051 0.6527 0.1734 -0.5210 + 264ALA HN11524 4.271 3.760 5.116 2.0988 -0.9141 -2.4350 + 264ALA CA11525 4.242 3.768 4.916 0.0276 0.8289 0.3803 + 264ALA HA11526 4.300 3.838 4.858 1.9250 -0.6946 0.3029 + 264ALA CB11527 4.331 3.638 4.903 -0.5473 -0.1612 -0.7068 + 264ALA HB111528 4.432 3.659 4.945 -1.1772 -0.9221 1.2944 + 264ALA HB211529 4.344 3.613 4.796 1.7118 0.5791 -0.6659 + 264ALA HB311530 4.294 3.550 4.959 1.3126 -0.7091 -0.2528 + 264ALA C11531 4.115 3.740 4.843 0.1246 0.1835 -0.0167 + 264ALA O11532 4.111 3.776 4.725 0.2326 -0.2618 0.6955 + 265VAL N11533 4.012 3.678 4.907 -0.1136 0.5451 -0.3230 + 265VAL HN11534 4.048 3.645 4.994 -0.3157 -1.5687 -0.9958 + 265VAL CA11535 3.875 3.661 4.870 1.0342 0.0267 -0.4174 + 265VAL HA11536 3.877 3.603 4.778 1.2456 -1.6634 0.5976 + 265VAL CB11537 3.807 3.568 4.978 0.1731 0.1432 0.9670 + 265VAL HB11538 3.822 3.614 5.078 2.1575 0.0586 0.7403 + 265VAL CG111539 3.659 3.541 4.957 0.3564 -0.0760 0.0667 + 265VAL HG1111540 3.617 3.496 5.050 -0.2057 0.3399 0.0157 + 265VAL HG1211541 3.632 3.488 4.864 -1.8972 -1.7106 1.5427 + 265VAL HG1311542 3.593 3.629 4.963 -0.1355 -0.5442 3.6284 + 265VAL CG211543 3.871 3.432 4.973 0.5420 -0.4234 0.3265 + 265VAL HG2111544 3.823 3.361 5.044 0.1248 0.8960 1.4023 + 265VAL HG2211545 3.978 3.434 5.003 0.3986 0.5902 0.8040 + 265VAL HG2311546 3.852 3.394 4.871 -1.7037 2.5474 -0.4710 + 265VAL C11547 3.805 3.790 4.851 0.1922 -0.6277 0.8902 + 265VAL O11548 3.737 3.813 4.752 -0.0848 -0.0882 -0.2151 + 266TYR N11549 3.815 3.883 4.954 0.0171 -0.0624 -0.3436 + 266TYR HN11550 3.855 3.846 5.038 -1.6363 -0.0362 0.4984 + 266TYR CA11551 3.751 4.010 4.960 0.6143 -0.6993 0.2057 + 266TYR HA11552 3.644 4.000 4.948 0.9607 -0.7472 -5.1306 + 266TYR CB11553 3.789 4.093 5.085 -0.3512 -0.7657 -0.6618 + 266TYR HB111554 3.900 4.088 5.085 0.0238 2.8064 -4.2880 + 266TYR HB211555 3.739 4.059 5.179 -2.6955 -1.3385 -2.0416 + 266TYR CG11556 3.756 4.238 5.080 -0.2874 0.9992 0.0333 + 266TYR CD111557 3.626 4.273 5.057 -0.3193 -0.0792 0.2482 + 266TYR HD111558 3.545 4.206 5.033 -2.4473 2.6823 -0.7324 + 266TYR CE111559 3.587 4.410 5.046 0.0707 0.0104 0.4400 + 266TYR HE111560 3.486 4.438 5.017 -0.4016 -1.2072 0.8438 + 266TYR CZ11561 3.684 4.511 5.049 0.0950 0.3213 0.0241 + 266TYR OH11562 3.649 4.648 5.041 0.0251 0.5656 -0.0788 + 266TYR HH11563 3.721 4.691 5.088 0.9409 -0.1740 -0.7727 + 266TYR CD211564 3.855 4.338 5.091 0.0585 -0.0401 -0.6227 + 266TYR HD211565 3.961 4.314 5.093 0.0714 0.0432 0.5676 + 266TYR CE211566 3.821 4.472 5.065 -0.0058 0.1548 0.4440 + 266TYR HE211567 3.895 4.551 5.057 0.7718 -0.7100 -1.7484 + 266TYR C11568 3.799 4.092 4.838 -0.2591 0.3546 0.6730 + 266TYR O11569 3.725 4.159 4.766 -0.6653 -0.0593 -0.3911 + 267THR N11570 3.931 4.098 4.810 -0.0586 0.4060 -0.1377 + 267THR HN11571 3.994 4.041 4.862 -0.0105 -0.6541 -1.3186 + 267THR CA11572 3.980 4.165 4.693 0.4910 -0.3613 -0.4944 + 267THR HA11573 3.946 4.267 4.708 0.0545 -0.6095 0.2127 + 267THR CB11574 4.128 4.188 4.697 -0.4680 0.1525 0.3507 + 267THR HB11575 4.167 4.199 4.594 -3.7848 -0.2673 -1.0649 + 267THR OG111576 4.209 4.081 4.753 0.2827 -0.1831 0.1286 + 267THR HG111577 4.180 4.080 4.845 -3.4162 1.7422 -0.8229 + 267THR CG211578 4.159 4.303 4.790 0.0333 -0.8763 0.1629 + 267THR HG2111579 4.095 4.384 4.751 0.5285 -0.8903 -0.6872 + 267THR HG2211580 4.265 4.338 4.792 -1.1566 3.1601 0.2891 + 267THR HG2311581 4.129 4.274 4.893 -0.8509 0.8333 0.4056 + 267THR C11582 3.935 4.110 4.557 -0.0322 -1.0003 0.1053 + 267THR O11583 3.896 4.193 4.473 0.2601 -0.1281 -0.0061 + 268LYS N11584 3.935 3.977 4.534 -0.2954 0.4651 0.0667 + 268LYS HN11585 3.971 3.932 4.616 -0.9270 2.0516 1.2756 + 268LYS CA11586 3.880 3.901 4.423 0.2217 -0.0634 0.8890 + 268LYS HA11587 3.939 3.934 4.338 0.4142 -1.9774 0.2141 + 268LYS CB11588 3.912 3.746 4.440 -0.0183 -0.3818 0.2341 + 268LYS HB111589 3.865 3.714 4.535 -0.6057 -2.6764 -0.7457 + 268LYS HB211590 4.022 3.734 4.455 -0.1932 -2.5517 0.2152 + 268LYS CG11591 3.876 3.653 4.321 -0.2351 -0.0250 -0.5118 + 268LYS HG111592 3.767 3.628 4.323 -0.0503 -0.8476 -0.1988 + 268LYS HG211593 3.928 3.557 4.343 0.5901 1.0679 2.8758 + 268LYS CD11594 3.919 3.709 4.183 -0.3731 0.2244 0.6779 + 268LYS HD111595 3.866 3.806 4.170 0.0945 0.5189 0.9684 + 268LYS HD211596 3.889 3.641 4.100 -1.3472 -0.5828 1.6659 + 268LYS CE11597 4.067 3.744 4.182 -1.0019 -0.3017 -0.1862 + 268LYS HE111598 4.134 3.664 4.218 0.2982 0.5699 -0.5986 + 268LYS HE211599 4.097 3.826 4.251 -0.0463 0.1704 -1.1262 + 268LYS NZ11600 4.117 3.776 4.043 0.0731 0.3298 -0.3439 + 268LYS HZ111601 4.076 3.715 3.970 0.8553 0.9304 -1.3126 + 268LYS HZ211602 4.220 3.758 4.042 0.0211 -0.0213 0.2487 + 268LYS HZ311603 4.095 3.875 4.021 -0.4664 -0.2944 -2.9525 + 268LYS C11604 3.733 3.927 4.399 0.2757 0.3101 0.0029 + 268LYS O11605 3.693 3.950 4.286 0.2288 0.1612 0.1635 + 269ILE N11606 3.652 3.914 4.505 0.2800 -1.2716 0.6099 + 269ILE HN11607 3.694 3.879 4.588 1.7544 2.2058 1.5394 + 269ILE CA11608 3.507 3.906 4.500 0.6299 0.2237 -0.3795 + 269ILE HA11609 3.475 3.861 4.407 0.4631 -1.3285 0.3852 + 269ILE CB11610 3.456 3.807 4.610 -0.3235 0.4012 0.4782 + 269ILE HB11611 3.503 3.833 4.707 2.2011 -1.5261 -0.1140 + 269ILE CG211612 3.303 3.817 4.622 -0.1763 0.2114 0.3976 + 269ILE HG2111613 3.244 3.781 4.535 0.9989 -0.1128 -0.2912 + 269ILE HG2211614 3.267 3.911 4.670 -1.0723 -0.7770 1.7078 + 269ILE HG2311615 3.273 3.747 4.702 -3.1112 0.8785 0.0178 + 269ILE CG111616 3.505 3.660 4.582 0.2440 0.1275 -0.3434 + 269ILE HG1111617 3.463 3.593 4.660 0.4263 1.4023 0.8919 + 269ILE HG1211618 3.615 3.660 4.596 0.4145 -2.3579 -1.2218 + 269ILE CD11619 3.471 3.597 4.444 0.7789 0.1413 0.0196 + 269ILE HD111620 3.489 3.488 4.432 -3.9038 -0.8961 0.4549 + 269ILE HD211621 3.543 3.640 4.371 0.1424 0.3979 -0.4659 + 269ILE HD311622 3.370 3.627 4.410 0.0945 -0.9540 1.0260 + 269ILE C11623 3.435 4.038 4.508 0.5987 0.2997 0.5605 + 269ILE O11624 3.329 4.039 4.449 0.5750 -0.4809 0.8643 + 270ILE N11625 3.496 4.147 4.563 -0.2504 -0.5034 -0.8489 + 270ILE HN11626 3.582 4.139 4.613 -1.0206 -0.2598 0.5412 + 270ILE CA11627 3.430 4.283 4.569 0.2539 0.3503 0.0979 + 270ILE HA11628 3.335 4.279 4.519 -0.2434 0.9863 0.9523 + 270ILE CB11629 3.365 4.308 4.710 -0.3902 -0.1382 -0.3093 + 270ILE HB11630 3.449 4.339 4.777 -0.5309 -0.2598 -0.0781 + 270ILE CG211631 3.267 4.426 4.700 0.1573 -0.7123 -0.3353 + 270ILE HG2111632 3.174 4.410 4.643 0.3490 0.0712 -0.8919 + 270ILE HG2211633 3.317 4.519 4.664 -2.7953 0.6740 -1.1479 + 270ILE HG2311634 3.229 4.447 4.802 3.3068 0.1111 0.7900 + 270ILE CG111635 3.297 4.180 4.759 -0.0999 -0.0569 -0.1362 + 270ILE HG1111636 3.377 4.108 4.787 0.3222 -0.4534 -2.2125 + 270ILE HG1211637 3.234 4.133 4.680 2.2471 -0.8335 -1.6550 + 270ILE CD11638 3.220 4.204 4.894 -0.7176 0.2989 0.0639 + 270ILE HD111639 3.140 4.279 4.878 -0.7582 0.2506 0.0436 + 270ILE HD211640 3.296 4.241 4.967 -1.2562 -0.7313 1.1876 + 270ILE HD311641 3.177 4.110 4.935 0.2825 1.3003 3.8137 + 270ILE C11642 3.505 4.399 4.496 0.4300 0.5976 0.3401 + 270ILE O11643 3.469 4.434 4.385 -0.3736 -0.0477 0.0420 + 271PRO N11644 3.591 4.475 4.549 -0.4013 -0.6437 -0.3275 + 271PRO CD11645 3.691 4.426 4.646 -0.0539 -0.0978 0.8993 + 271PRO HD111646 3.731 4.331 4.604 0.4810 0.2205 0.6748 + 271PRO HD211647 3.642 4.420 4.745 0.6366 1.1322 1.3301 + 271PRO CA11648 3.643 4.600 4.491 0.2814 0.1898 -0.7236 + 271PRO HA11649 3.552 4.658 4.483 -0.1484 -0.4884 -0.8581 + 271PRO CB11650 3.738 4.656 4.602 -0.2088 -0.2434 0.5199 + 271PRO HB111651 3.675 4.714 4.673 -3.5328 -1.4614 -1.2141 + 271PRO HB211652 3.810 4.729 4.560 -0.3685 0.7048 1.8316 + 271PRO CG11653 3.801 4.527 4.653 0.3239 -0.0345 -0.2808 + 271PRO HG111654 3.888 4.508 4.587 -0.1565 -1.7474 -0.4708 + 271PRO HG211655 3.830 4.533 4.760 -1.6217 -1.6081 0.3871 + 271PRO C11656 3.708 4.602 4.359 -0.2796 -0.3964 0.8646 + 271PRO O11657 3.773 4.509 4.314 0.5804 0.0365 -0.7576 + 272ARG N11658 3.691 4.712 4.280 -0.2669 -0.5078 -0.3378 + 272ARG HN11659 3.623 4.781 4.304 -0.2547 -0.3713 -0.6886 + 272ARG CA11660 3.757 4.733 4.152 0.2610 -0.7122 -0.3751 + 272ARG HA11661 3.841 4.667 4.141 1.5664 0.8559 -0.2516 + 272ARG CB11662 3.660 4.719 4.030 -0.0629 0.3862 0.3941 + 272ARG HB111663 3.702 4.754 3.934 0.6609 0.1882 0.6336 + 272ARG HB211664 3.562 4.767 4.054 -0.4470 0.4933 -1.3037 + 272ARG CG11665 3.613 4.567 4.018 -0.6379 0.5512 -0.0596 + 272ARG HG111666 3.546 4.563 3.928 -1.5929 2.1511 0.5288 + 272ARG HG211667 3.550 4.551 4.107 -0.6691 1.1900 0.0434 + 272ARG CD11668 3.724 4.461 4.009 0.5304 -0.1287 -0.8556 + 272ARG HD111669 3.795 4.462 4.094 -1.1113 -0.3104 0.5814 + 272ARG HD211670 3.781 4.476 3.915 3.1407 -1.3737 0.4313 + 272ARG NE11671 3.646 4.336 3.998 -0.4969 0.0028 0.5000 + 272ARG HE11672 3.606 4.328 3.907 -2.8555 0.8881 1.3892 + 272ARG CZ11673 3.651 4.233 4.081 -0.3923 -0.8827 -1.1039 + 272ARG NH111674 3.713 4.249 4.194 0.2805 0.3893 -0.0942 + 272ARG HH1111675 3.747 4.341 4.214 1.8517 0.7638 -3.6500 + 272ARG HH1211676 3.739 4.170 4.250 1.2447 1.8214 1.6143 + 272ARG NH211677 3.592 4.118 4.050 -0.3677 0.1381 0.9501 + 272ARG HH2111678 3.563 4.107 3.954 0.0722 -1.6174 0.9729 + 272ARG HH2211679 3.613 4.039 4.108 -1.4156 0.1468 1.3561 + 272ARG C11680 3.807 4.881 4.136 -0.0270 0.9398 0.1481 + 272ARG O11681 3.733 4.966 4.174 -0.2196 0.3863 -0.0079 + 273GLN N11682 3.933 4.909 4.100 -0.4361 0.5229 -0.1857 + 273GLN HN11683 3.955 5.006 4.106 -0.4490 0.6066 -1.3070 + 273GLN CA11684 4.042 4.823 4.064 -0.1755 -0.4104 0.1279 + 273GLN HA11685 4.122 4.886 4.031 0.8771 -1.6663 0.2173 + 273GLN CB11686 4.104 4.740 4.183 -0.0003 -1.2173 0.6253 + 273GLN HB111687 4.197 4.691 4.147 0.0531 0.3243 -1.5899 + 273GLN HB211688 4.037 4.657 4.212 0.4483 -1.7380 0.2070 + 273GLN CG11689 4.155 4.832 4.301 -0.6202 0.0191 0.0690 + 273GLN HG111690 4.223 4.771 4.365 0.2893 1.1932 0.2516 + 273GLN HG211691 4.067 4.867 4.359 -1.8092 -0.6063 -1.2678 + 273GLN CD11692 4.248 4.942 4.248 -0.4558 -0.3308 -0.1529 + 273GLN OE111693 4.318 4.916 4.154 -0.8011 -0.0851 -0.0139 + 273GLN NE211694 4.235 5.061 4.311 0.0873 -0.1248 -0.0172 + 273GLN HE2111695 4.277 5.146 4.280 1.2169 -0.1781 1.2701 + 273GLN HE2211696 4.176 5.060 4.392 1.5630 1.2599 1.1445 + 273GLN C11697 4.014 4.734 3.936 0.2240 -0.6821 0.2615 + 273GLN O11698 3.989 4.615 3.947 0.4857 -0.5326 -0.7406 + 274LEU N11699 4.013 4.806 3.817 0.0641 0.3691 -0.4437 + 274LEU HN11700 4.015 4.905 3.823 0.5137 0.4332 -1.4321 + 274LEU CA11701 3.990 4.736 3.691 0.2283 -0.3098 0.3700 + 274LEU HA11702 3.905 4.674 3.715 0.5430 -1.2268 -0.8291 + 274LEU CB11703 3.958 4.839 3.573 -0.3865 -0.3347 -0.1055 + 274LEU HB111704 3.936 4.789 3.476 0.8843 -0.5941 -0.2773 + 274LEU HB211705 4.043 4.909 3.560 0.0533 -0.6589 0.9541 + 274LEU CG11706 3.839 4.930 3.597 0.1872 0.0577 0.3564 + 274LEU HG11707 3.859 4.981 3.693 -2.7135 -1.1501 1.7320 + 274LEU CD111708 3.827 5.037 3.488 -0.3418 0.1577 0.4485 + 274LEU HD1111709 3.758 5.119 3.520 -0.0495 1.2679 -1.6286 + 274LEU HD1211710 3.788 4.980 3.401 1.2799 -0.8257 0.3246 + 274LEU HD1311711 3.920 5.082 3.447 1.7724 -1.8881 2.6891 + 274LEU CD211712 3.709 4.859 3.633 0.3200 0.4080 -0.4183 + 274LEU HD2111713 3.663 4.819 3.540 1.8948 1.5838 -1.7714 + 274LEU HD2211714 3.634 4.921 3.686 0.0578 -1.0728 1.0063 + 274LEU HD2311715 3.726 4.771 3.699 -2.2518 -0.6178 -1.0035 + 274LEU C11716 4.104 4.651 3.645 -0.5624 0.0127 -0.0425 + 274LEU OT111717 4.092 4.536 3.597 -0.1982 -0.1885 -0.1147 + 274LEU OT211718 4.220 4.699 3.654 0.7118 0.0320 0.2183 + 21LEU N11719 4.457 9.327 2.502 0.1836 -0.0777 -0.1455 + 21LEU HT111720 4.513 9.415 2.498 -0.9856 0.7230 0.6416 + 21LEU HT211721 4.375 9.351 2.444 0.4228 0.5181 -0.2381 + 21LEU HT311722 4.510 9.254 2.448 -0.3734 1.6075 -3.1766 + 21LEU CA11723 4.420 9.278 2.641 0.6670 -0.3986 -0.1313 + 21LEU HA11724 4.332 9.337 2.661 -0.6640 -1.3888 -2.6067 + 21LEU CB11725 4.384 9.127 2.628 -0.0692 0.3785 0.8738 + 21LEU HB111726 4.339 9.083 2.720 -2.8035 2.2716 0.5797 + 21LEU HB211727 4.471 9.061 2.610 -0.3179 0.7341 -2.1338 + 21LEU CG11728 4.266 9.098 2.523 0.1993 0.2781 0.1967 + 21LEU HG11729 4.293 9.154 2.431 -1.3195 3.3178 1.4392 + 21LEU CD111730 4.249 8.951 2.499 0.3876 -0.4504 -0.1780 + 21LEU HD1111731 4.169 8.925 2.426 1.1498 0.4269 -1.3767 + 21LEU HD1211732 4.232 8.906 2.598 -1.0732 -0.3324 -0.3530 + 21LEU HD1311733 4.339 8.909 2.450 1.1468 1.0797 -0.1349 + 21LEU CD211734 4.123 9.157 2.564 0.2560 0.0041 -0.4347 + 21LEU HD2111735 4.097 9.128 2.668 0.1305 1.5699 -0.0083 + 21LEU HD2211736 4.054 9.111 2.491 2.3844 -0.4858 -2.2589 + 21LEU HD2311737 4.113 9.267 2.558 3.0136 0.4150 0.7855 + 21LEU C11738 4.512 9.298 2.751 -1.4999 0.1080 0.3758 + 21LEU O11739 4.490 9.377 2.842 -0.1039 0.0908 -0.0545 + 22GLY N11740 4.632 9.236 2.751 -0.0307 0.7582 -0.8073 + 22GLY HN11741 4.659 9.171 2.680 -0.7087 0.7350 -1.0484 + 22GLY CA11742 4.720 9.227 2.874 0.5853 -0.2016 -0.8422 + 22GLY HA111743 4.756 9.328 2.890 -1.0916 0.7278 -2.5446 + 22GLY HA211744 4.790 9.148 2.853 -0.2080 -0.6564 -1.8646 + 22GLY C11745 4.655 9.177 3.003 -0.5282 -0.2008 0.4879 + 22GLY O11746 4.547 9.114 3.011 -0.4314 -0.1758 0.0766 + 23LEU N11747 4.731 9.191 3.114 -0.0100 -0.0025 -0.0067 + 23LEU HN11748 4.813 9.248 3.106 -0.2739 0.3083 -0.5808 + 23LEU CA11749 4.689 9.150 3.248 0.1394 0.9316 -0.3713 + 23LEU HA11750 4.690 9.043 3.257 3.4490 0.8714 -0.3924 + 23LEU CB11751 4.792 9.206 3.345 0.0260 0.2138 0.0857 + 23LEU HB111752 4.781 9.315 3.327 -1.4920 0.0615 -0.0539 + 23LEU HB211753 4.895 9.179 3.312 1.0680 -0.6929 3.5627 + 23LEU CG11754 4.793 9.177 3.499 0.1801 -0.2420 -0.0410 + 23LEU HG11755 4.694 9.214 3.533 -0.9748 0.1885 -3.4617 + 23LEU CD111756 4.823 9.029 3.528 -0.0362 -0.4700 0.2499 + 23LEU HD1111757 4.927 9.002 3.500 0.1990 -2.1484 2.4883 + 23LEU HD1211758 4.746 8.960 3.487 -1.3444 0.9511 0.1832 + 23LEU HD1311759 4.838 9.016 3.637 0.0811 2.2390 0.6336 + 23LEU CD211760 4.912 9.254 3.562 -0.1859 -0.2138 -0.0124 + 23LEU HD2111761 4.999 9.248 3.493 -0.5551 -1.4539 -0.3979 + 23LEU HD2211762 4.940 9.216 3.663 1.2960 0.0115 -0.3125 + 23LEU HD2311763 4.882 9.360 3.573 -0.7388 -0.4609 1.0365 + 23LEU C11764 4.553 9.205 3.291 0.5574 0.6042 -0.3631 + 23LEU O11765 4.518 9.318 3.272 0.2542 -0.7170 0.2406 + 24GLU N11766 4.474 9.123 3.361 -0.4586 -0.2740 -0.2913 + 24GLU HN11767 4.498 9.028 3.375 -0.1973 -0.0195 1.2326 + 24GLU CA11768 4.350 9.162 3.424 0.6702 -0.2026 -0.1211 + 24GLU HA11769 4.292 9.195 3.339 3.1422 -0.6764 -2.0868 + 24GLU CB11770 4.289 9.040 3.494 0.3122 0.5190 0.0363 + 24GLU HB111771 4.199 9.080 3.546 0.7551 2.2390 -0.4343 + 24GLU HB211772 4.352 8.997 3.575 -0.5067 0.3492 0.5996 + 24GLU CG11773 4.247 8.919 3.405 -0.3337 -0.0597 0.0746 + 24GLU HG111774 4.343 8.886 3.360 -0.6454 -2.6405 1.0900 + 24GLU HG211775 4.169 8.942 3.329 -1.0565 -1.7850 0.2503 + 24GLU CD11776 4.191 8.810 3.493 -0.7191 -0.1029 0.3433 + 24GLU OE111777 4.072 8.771 3.476 -0.0342 -0.0156 -0.2895 + 24GLU OE211778 4.262 8.757 3.586 0.0152 0.1072 -0.0977 + 24GLU C11779 4.353 9.279 3.521 -0.5502 0.2906 -0.1480 + 24GLU O11780 4.443 9.300 3.601 0.2756 0.2999 0.1124 + 25ASP N11781 4.252 9.362 3.510 0.3065 -0.5166 0.0108 + 25ASP HN11782 4.174 9.354 3.448 -0.1153 -1.1071 0.5990 + 25ASP CA11783 4.261 9.496 3.572 0.4128 0.1980 -0.1494 + 25ASP HA11784 4.361 9.534 3.587 -0.6294 2.1791 2.4339 + 25ASP CB11785 4.204 9.598 3.464 0.2995 -0.3637 0.2829 + 25ASP HB111786 4.095 9.580 3.453 0.3493 -1.4946 1.3965 + 25ASP HB211787 4.258 9.577 3.369 0.3301 0.0069 0.2171 + 25ASP CG11788 4.236 9.745 3.497 0.7228 -0.4373 0.3296 + 25ASP OD111789 4.348 9.765 3.552 0.4040 -0.3954 -0.0031 + 25ASP OD211790 4.158 9.834 3.451 1.1674 -0.1254 0.6180 + 25ASP C11791 4.176 9.502 3.712 -0.1192 -0.1452 1.3189 + 25ASP O11792 4.093 9.592 3.736 -0.2453 0.0330 0.6493 + 26LEU N11793 4.181 9.395 3.789 -0.2290 0.0113 -0.2360 + 26LEU HN11794 4.244 9.319 3.776 -0.4393 -0.6549 2.2326 + 26LEU CA11795 4.095 9.375 3.900 -0.0188 -0.2750 -0.9239 + 26LEU HA11796 4.025 9.456 3.911 -1.0392 -1.3715 1.3135 + 26LEU CB11797 4.011 9.245 3.883 -0.0693 0.0120 -0.2711 + 26LEU HB111798 3.952 9.238 3.976 -1.7592 0.3820 -1.2750 + 26LEU HB211799 4.081 9.159 3.881 -0.5737 -0.4454 1.0547 + 26LEU CG11800 3.913 9.235 3.765 -0.0860 0.0390 -0.0049 + 26LEU HG11801 3.943 9.282 3.669 -3.3840 -0.2093 -1.2746 + 26LEU CD111802 3.862 9.088 3.765 -0.1716 -0.0405 0.3349 + 26LEU HD1111803 3.791 9.091 3.680 0.2895 0.6648 -0.0261 + 26LEU HD1211804 3.810 9.049 3.856 -3.1636 0.9270 -0.8350 + 26LEU HD1311805 3.941 9.011 3.749 -1.4253 -1.4942 0.8545 + 26LEU CD211806 3.797 9.325 3.803 0.7974 -0.2537 -0.3600 + 26LEU HD2111807 3.735 9.283 3.885 -2.8372 1.9247 -1.7488 + 26LEU HD2211808 3.727 9.344 3.719 0.2837 4.4902 0.8467 + 26LEU HD2311809 3.844 9.423 3.828 0.6570 0.5573 -2.9683 + 26LEU C11810 4.183 9.359 4.020 -0.0698 -0.7130 0.4122 + 26LEU O11811 4.131 9.309 4.122 -0.4198 -0.1265 -0.3972 + 27LEU N11812 4.318 9.400 4.018 0.0491 -0.1940 0.3599 + 27LEU HN11813 4.351 9.450 3.938 1.4718 -0.3976 0.8040 + 27LEU CA11814 4.422 9.379 4.121 0.7006 0.0573 -0.4086 + 27LEU HA11815 4.411 9.273 4.140 -0.0991 0.2319 0.1116 + 27LEU CB11816 4.562 9.394 4.071 0.3772 0.0555 0.9291 + 27LEU HB111817 4.573 9.496 4.028 0.5711 0.1830 1.2811 + 27LEU HB211818 4.576 9.335 3.977 -1.1363 -0.9690 1.3158 + 27LEU CG11819 4.676 9.346 4.159 -0.3015 0.2927 0.3816 + 27LEU HG11820 4.664 9.395 4.258 1.1009 -0.6026 1.0185 + 27LEU CD111821 4.670 9.200 4.190 -0.1551 -0.0632 -1.0035 + 27LEU HD1111822 4.567 9.160 4.204 -0.8480 2.1993 1.0342 + 27LEU HD1211823 4.726 9.185 4.285 0.4396 1.1251 -1.1462 + 27LEU HD1311824 4.728 9.151 4.109 -1.4432 0.1275 -2.0553 + 27LEU CD211825 4.821 9.384 4.108 0.5956 -0.0531 -0.1630 + 27LEU HD2111826 4.827 9.493 4.088 1.6130 -0.1997 -0.7415 + 27LEU HD2211827 4.861 9.324 4.023 1.7036 1.5693 -0.8467 + 27LEU HD2311828 4.898 9.373 4.188 2.5670 1.6391 -1.7020 + 27LEU C11829 4.395 9.449 4.248 0.0030 0.6481 -0.1284 + 27LEU O11830 4.425 9.392 4.356 -0.3086 0.4565 -0.7450 + 28SER N11831 4.349 9.572 4.255 -0.2207 0.7569 0.2498 + 28SER HN11832 4.326 9.628 4.176 -0.6357 -1.0345 -0.9671 + 28SER CA11833 4.295 9.615 4.384 0.6812 -0.8321 -0.1099 + 28SER HA11834 4.371 9.599 4.460 1.6078 -0.1104 -0.8530 + 28SER CB11835 4.269 9.771 4.392 -0.1352 -0.2778 0.1064 + 28SER HB111836 4.209 9.802 4.481 1.0957 0.6494 0.6505 + 28SER HB211837 4.207 9.797 4.304 -0.6775 1.1632 0.8653 + 28SER OG11838 4.390 9.851 4.384 0.1974 0.2234 -0.2426 + 28SER HG111839 4.399 9.873 4.291 -0.5185 1.1753 -0.1004 + 28SER C11840 4.168 9.549 4.439 0.1791 -0.6023 -0.6556 + 28SER O11841 4.165 9.517 4.561 -0.1429 0.1289 -0.4031 + 29LEU N11842 4.060 9.520 4.363 -0.2009 0.2649 0.1754 + 29LEU HN11843 4.059 9.547 4.267 -0.5966 0.9272 0.3592 + 29LEU CA11844 3.947 9.438 4.412 -0.0718 -0.6181 0.2191 + 29LEU HA11845 3.914 9.484 4.503 -1.6089 -2.5687 0.7076 + 29LEU CB11846 3.838 9.440 4.299 0.2303 -0.0731 -0.4951 + 29LEU HB111847 3.891 9.422 4.204 -1.5837 1.1582 -1.8114 + 29LEU HB211848 3.797 9.543 4.304 0.9810 0.3002 -1.7273 + 29LEU CG11849 3.721 9.344 4.325 0.1269 -0.2977 0.4417 + 29LEU HG11850 3.760 9.240 4.327 1.6439 0.0912 -2.4815 + 29LEU CD111851 3.654 9.372 4.458 -0.2126 -0.3738 0.3927 + 29LEU HD1111852 3.717 9.353 4.548 1.6800 -0.7701 -0.9540 + 29LEU HD1211853 3.579 9.290 4.468 -0.7164 -0.0641 -0.6592 + 29LEU HD1311854 3.597 9.467 4.451 -0.8685 -0.8034 -0.3613 + 29LEU CD211855 3.631 9.358 4.207 0.3159 -0.4813 0.7833 + 29LEU HD2111856 3.581 9.458 4.203 -0.3001 -0.7536 1.4182 + 29LEU HD2211857 3.559 9.274 4.206 -0.3231 -0.0339 3.0948 + 29LEU HD2311858 3.683 9.355 4.109 0.9962 -0.4659 1.1343 + 29LEU C11859 3.994 9.299 4.451 -1.0012 -0.1037 -0.3761 + 29LEU O11860 3.941 9.248 4.551 -0.2539 -0.1007 -0.0417 + 30THR N11861 4.091 9.233 4.375 0.1501 0.0348 -0.0582 + 30THR HN11862 4.112 9.272 4.285 -0.5294 0.5137 -0.0260 + 30THR CA11863 4.134 9.102 4.408 0.2849 0.4852 -0.0121 + 30THR HA11864 4.043 9.045 4.419 0.1729 0.4572 -0.9383 + 30THR CB11865 4.227 9.045 4.297 -0.0768 0.5095 -0.7689 + 30THR HB11866 4.320 9.106 4.290 0.1245 0.8060 2.8321 + 30THR OG111867 4.161 9.031 4.163 -0.1063 0.2745 -0.4110 + 30THR HG111868 4.128 9.119 4.144 -0.6484 -0.1914 -1.7188 + 30THR CG211869 4.272 8.902 4.325 0.9174 -0.4297 -0.0469 + 30THR HG2111870 4.189 8.832 4.349 0.5063 0.8694 2.8058 + 30THR HG2211871 4.343 8.902 4.411 -0.2365 0.3512 0.9451 + 30THR HG2311872 4.325 8.853 4.241 -0.8159 -0.2177 -1.3052 + 30THR C11873 4.203 9.096 4.546 -0.0541 0.5163 -0.2482 + 30THR O11874 4.176 9.009 4.630 -0.2705 0.0040 0.1893 + 31VAL N11875 4.292 9.200 4.564 0.8904 0.9579 -0.1664 + 31VAL HN11876 4.313 9.262 4.489 -0.0135 1.2690 -0.1766 + 31VAL CA11877 4.366 9.217 4.687 -0.3609 -0.4921 -0.0080 + 31VAL HA11878 4.425 9.129 4.706 1.6587 0.4408 -1.6686 + 31VAL CB11879 4.478 9.321 4.672 -0.1011 0.1995 -0.1792 + 31VAL HB11880 4.448 9.410 4.612 -0.4075 -1.4699 -2.6363 + 31VAL CG111881 4.529 9.366 4.811 -0.1728 0.0217 0.3153 + 31VAL HG1111882 4.453 9.428 4.862 -1.3993 0.5019 -1.9709 + 31VAL HG1211883 4.621 9.427 4.798 0.2387 -0.1624 2.1043 + 31VAL HG1311884 4.556 9.278 4.874 0.4509 0.1620 0.2584 + 31VAL CG211885 4.591 9.257 4.596 -0.2612 -0.1017 -0.6348 + 31VAL HG2111886 4.641 9.192 4.671 0.3899 1.7319 0.5893 + 31VAL HG2211887 4.661 9.336 4.559 0.8778 -0.7230 0.1251 + 31VAL HG2311888 4.552 9.191 4.515 -1.9298 -1.0932 0.9021 + 31VAL C11889 4.268 9.245 4.806 0.2257 -0.8428 0.7409 + 31VAL O11890 4.285 9.187 4.914 0.3039 -0.2442 0.3031 + 32TRP N11891 4.160 9.327 4.791 0.0621 -0.4455 -0.1329 + 32TRP HN11892 4.156 9.382 4.708 0.1402 2.5197 1.7087 + 32TRP CA11893 4.060 9.347 4.895 0.0067 1.0280 -0.2427 + 32TRP HA11894 4.120 9.368 4.982 -2.8583 3.3795 1.3576 + 32TRP CB11895 3.961 9.462 4.867 -0.3043 0.2169 0.1146 + 32TRP HB111896 3.892 9.481 4.952 -0.4368 -0.6451 0.2067 + 32TRP HB211897 3.889 9.433 4.787 0.9398 -0.6226 -0.7376 + 32TRP CG11898 4.021 9.596 4.840 -0.5081 0.3873 -0.2838 + 32TRP CD111899 3.995 9.671 4.723 0.7675 0.2190 0.2289 + 32TRP HD111900 3.930 9.643 4.641 -0.7086 -2.2632 2.1135 + 32TRP NE111901 4.072 9.781 4.729 0.3982 -0.5132 -0.7848 + 32TRP HE111902 4.057 9.858 4.671 0.2836 0.2024 0.1739 + 32TRP CE211903 4.147 9.788 4.845 0.2627 -0.6100 0.2164 + 32TRP CD211904 4.121 9.668 4.912 0.0966 0.6118 0.1587 + 32TRP CE311905 4.195 9.640 5.029 0.0086 0.7702 -0.2521 + 32TRP HE311906 4.181 9.548 5.083 -0.4713 0.5172 -0.7962 + 32TRP CZ311907 4.286 9.739 5.074 0.7624 -0.8651 0.2882 + 32TRP HZ311908 4.337 9.722 5.168 -0.2489 0.6565 1.1548 + 32TRP CZ211909 4.228 9.883 4.897 -0.3256 0.6040 0.4024 + 32TRP HZ211910 4.231 9.975 4.840 0.0984 0.0681 -0.4652 + 32TRP CH211911 4.304 9.858 5.005 0.5420 -0.0942 -0.0040 + 32TRP HH211912 4.368 9.935 5.047 0.0428 0.2090 0.2110 + 32TRP C11913 3.979 9.214 4.928 0.0368 0.6580 0.3571 + 32TRP O11914 3.959 9.181 5.043 -0.1151 0.5579 0.1249 + 33ARG N11915 3.945 9.127 4.824 -0.3784 -0.6963 0.2644 + 33ARG HN11916 3.953 9.156 4.729 -0.8130 -2.1121 -0.2297 + 33ARG CA11917 3.889 8.995 4.843 0.0297 -0.5160 0.6423 + 33ARG HA11918 3.797 9.003 4.898 -0.2191 1.4403 0.0009 + 33ARG CB11919 3.853 8.921 4.709 0.1127 -0.1625 -0.4488 + 33ARG HB111920 3.831 8.816 4.736 -3.4725 1.1787 2.7739 + 33ARG HB211921 3.937 8.939 4.639 -0.4731 0.3701 -1.0264 + 33ARG CG11922 3.720 8.962 4.649 0.5105 0.7160 0.6783 + 33ARG HG111923 3.696 9.067 4.676 1.9935 1.3324 -0.2425 + 33ARG HG211924 3.645 8.905 4.708 -0.0069 -0.1374 -0.7381 + 33ARG CD11925 3.712 8.954 4.495 0.5859 0.2550 0.4520 + 33ARG HD111926 3.786 9.024 4.450 -0.7767 1.4972 0.0952 + 33ARG HD211927 3.612 8.976 4.454 0.9545 0.1925 -0.5180 + 33ARG NE11928 3.749 8.811 4.465 0.3312 0.4382 -0.2750 + 33ARG HE11929 3.738 8.746 4.541 1.7086 -0.7309 -1.0132 + 33ARG CZ11930 3.821 8.762 4.371 -0.7038 -0.9652 0.2854 + 33ARG NH111931 3.872 8.641 4.384 -0.2741 0.6882 0.3229 + 33ARG HH1111932 3.842 8.570 4.448 -2.2963 -0.5070 -1.7785 + 33ARG HH1211933 3.933 8.608 4.313 -2.7848 -2.5062 -0.5842 + 33ARG NH211934 3.846 8.832 4.262 -0.3857 -0.0384 0.0736 + 33ARG HH2111935 3.787 8.911 4.246 -0.3171 0.3223 1.4383 + 33ARG HH2211936 3.882 8.782 4.184 -0.4151 0.7097 -0.4234 + 33ARG C11937 3.980 8.904 4.928 -0.2144 -0.0608 -0.3641 + 33ARG O11938 3.933 8.829 5.014 0.3282 -0.5650 0.3460 + 34ALA N11939 4.110 8.908 4.906 0.8025 0.0004 0.4759 + 34ALA HN11940 4.145 8.967 4.833 2.1644 -0.7295 0.5062 + 34ALA CA11941 4.209 8.829 4.964 -0.0362 0.1066 0.2014 + 34ALA HA11942 4.170 8.728 4.963 0.4710 -0.0883 -0.4841 + 34ALA CB11943 4.327 8.835 4.878 -0.3333 0.2980 0.5977 + 34ALA HB111944 4.359 8.938 4.850 -1.3480 0.2540 -0.8096 + 34ALA HB211945 4.303 8.789 4.780 -2.5701 -0.0392 1.2503 + 34ALA HB311946 4.413 8.775 4.915 -0.4123 -0.0311 0.2531 + 34ALA C11947 4.252 8.874 5.103 -0.1154 -0.5526 -0.0189 + 34ALA O11948 4.303 8.797 5.184 0.2019 0.2626 0.0415 + 35SER N11949 4.232 9.005 5.128 0.1386 -0.0342 0.5765 + 35SER HN11950 4.189 9.059 5.056 -2.8083 0.6374 2.6443 + 35SER CA11951 4.269 9.076 5.249 -0.0035 -0.2060 -0.3464 + 35SER HA11952 4.368 9.047 5.280 -0.4103 -1.6577 -0.3558 + 35SER CB11953 4.262 9.231 5.239 -0.1058 -0.2203 0.0862 + 35SER HB111954 4.282 9.286 5.333 1.9269 1.7028 -1.3842 + 35SER HB211955 4.160 9.265 5.208 -0.5254 -0.5813 1.0311 + 35SER OG11956 4.362 9.278 5.152 0.4379 0.3265 -0.4539 + 35SER HG111957 4.332 9.259 5.063 -1.1134 -1.5202 0.4015 + 35SER C11958 4.171 9.041 5.354 0.3405 0.3660 -0.3102 + 35SER O11959 4.211 9.029 5.472 -0.5509 -0.4581 -0.6899 + 36VAL N11960 4.042 9.019 5.323 -0.5814 0.4239 0.4606 + 36VAL HN11961 4.017 9.031 5.228 -0.8025 -2.3206 0.0932 + 36VAL CA11962 3.937 8.971 5.416 -0.0529 -0.9150 -0.0115 + 36VAL HA11963 3.919 9.038 5.499 1.8771 0.1400 -0.3777 + 36VAL CB11964 3.797 8.967 5.343 0.3876 0.4304 -0.5096 + 36VAL HB11965 3.826 8.925 5.245 1.8129 2.9313 -1.2326 + 36VAL CG111966 3.700 8.875 5.420 0.0208 0.1932 0.4729 + 36VAL HG1111967 3.726 8.768 5.434 -1.0799 -0.1634 -0.0911 + 36VAL HG1211968 3.604 8.871 5.364 1.7980 -1.6361 -2.6852 + 36VAL HG1311969 3.667 8.913 5.519 -1.3125 0.7016 -0.1401 + 36VAL CG211970 3.755 9.107 5.304 0.8742 -0.1105 0.2297 + 36VAL HG2111971 3.753 9.174 5.393 0.9171 -0.1510 0.2611 + 36VAL HG2211972 3.653 9.099 5.261 0.9749 0.5327 -0.1423 + 36VAL HG2311973 3.819 9.156 5.228 -0.8406 0.5895 -0.8236 + 36VAL C11974 3.969 8.832 5.477 -0.1049 -0.2807 -0.3537 + 36VAL O11975 3.955 8.807 5.594 0.0555 -0.5369 -0.3637 + 37ALA N11976 4.021 8.744 5.395 -0.4212 0.2118 -0.0536 + 37ALA HN11977 4.029 8.771 5.300 0.1038 1.0774 0.2242 + 37ALA CA11978 4.074 8.611 5.433 -0.3132 -0.1107 0.0067 + 37ALA HA11979 3.985 8.566 5.476 -2.3436 0.9498 -2.8237 + 37ALA CB11980 4.104 8.529 5.311 0.0335 -0.0497 0.1838 + 37ALA HB111981 4.190 8.577 5.260 1.3163 0.0175 2.3211 + 37ALA HB211982 4.028 8.529 5.229 -0.4699 -1.1891 0.6332 + 37ALA HB311983 4.132 8.426 5.340 -0.3833 -0.4607 -0.8035 + 37ALA C11984 4.190 8.618 5.535 0.4492 0.5573 -0.5554 + 37ALA O11985 4.186 8.553 5.642 -0.0328 0.0209 -0.4161 + 38GLU N11986 4.286 8.709 5.509 -0.6915 -0.6727 -0.0457 + 38GLU HN11987 4.280 8.755 5.421 -1.9528 -1.9394 -0.6483 + 38GLU CA11988 4.400 8.742 5.600 -1.5808 -0.0253 -0.1990 + 38GLU HA11989 4.446 8.648 5.627 -1.6878 -0.3291 -1.0432 + 38GLU CB11990 4.500 8.852 5.547 0.2195 0.1517 -0.1879 + 38GLU HB111991 4.569 8.889 5.626 -0.9622 0.5734 0.6784 + 38GLU HB211992 4.436 8.936 5.513 -0.8866 -0.9522 -0.9730 + 38GLU CG11993 4.585 8.820 5.427 -0.2313 -0.0336 0.1793 + 38GLU HG111994 4.656 8.900 5.396 1.0395 0.2356 3.3935 + 38GLU HG211995 4.532 8.814 5.329 0.7360 -0.8907 -0.3090 + 38GLU CD11996 4.658 8.690 5.451 -0.4459 0.1259 -0.3298 + 38GLU OE111997 4.633 8.592 5.381 -0.4789 0.0215 -0.2451 + 38GLU OE211998 4.747 8.695 5.543 0.2960 0.4396 -0.0389 + 38GLU C11999 4.352 8.795 5.731 0.5098 0.3440 0.2122 + 38GLU O12000 4.388 8.747 5.837 0.4723 0.1959 -0.7235 + 39LEU N12001 4.261 8.899 5.719 -0.5026 0.0278 0.5919 + 39LEU HN12002 4.241 8.940 5.630 -1.9486 -0.8718 0.4683 + 39LEU CA12003 4.208 8.951 5.846 0.2276 -0.1090 0.3482 + 39LEU HA12004 4.291 8.987 5.906 -0.4865 2.3296 -0.0065 + 39LEU CB12005 4.130 9.090 5.822 -0.0361 -0.7958 -0.1466 + 39LEU HB112006 4.083 9.092 5.721 1.3987 0.5664 -0.8338 + 39LEU HB212007 4.210 9.166 5.815 0.5804 -1.4385 -0.2490 + 39LEU CG12008 4.028 9.138 5.932 0.3764 0.4641 0.2490 + 39LEU HG12009 4.056 9.091 6.028 -2.3955 -0.0976 0.8529 + 39LEU CD112010 4.029 9.286 5.956 -0.6400 -0.3340 -0.8711 + 39LEU HD1112011 3.979 9.349 5.880 -1.4047 1.7296 1.2266 + 39LEU HD1212012 4.134 9.324 5.959 -0.3255 -1.2541 0.6411 + 39LEU HD1312013 3.981 9.303 6.054 4.3717 -0.1517 1.9053 + 39LEU CD212014 3.885 9.102 5.889 -0.2023 -0.0021 -0.0151 + 39LEU HD2112015 3.802 9.139 5.954 1.7950 0.7741 2.2314 + 39LEU HD2212016 3.880 8.991 5.886 -0.4434 -0.0019 0.2951 + 39LEU HD2312017 3.873 9.158 5.794 -0.2902 0.2152 0.1217 + 39LEU C12018 4.129 8.856 5.935 -0.1916 0.3855 -0.1786 + 39LEU O12019 4.150 8.846 6.054 -0.2055 0.3355 0.1312 + 40LEU N12020 4.035 8.781 5.880 -0.0694 -0.5432 0.2563 + 40LEU HN12021 4.030 8.770 5.781 1.4103 -1.7086 0.2543 + 40LEU CA12022 3.963 8.672 5.949 -0.6920 -0.3696 -0.2936 + 40LEU HA12023 3.911 8.719 6.031 0.9164 -0.3075 0.7309 + 40LEU CB12024 3.865 8.633 5.836 -0.5897 0.0143 0.0283 + 40LEU HB112025 3.925 8.614 5.745 -1.1950 -3.1105 0.1613 + 40LEU HB212026 3.798 8.721 5.821 -0.8400 0.1110 1.4954 + 40LEU CG12027 3.779 8.509 5.867 -0.3109 -0.2127 1.0625 + 40LEU HG12028 3.845 8.420 5.851 -1.7384 -1.2923 0.9715 + 40LEU CD112029 3.720 8.496 5.999 -0.8449 -0.3871 0.7394 + 40LEU HD1112030 3.799 8.503 6.077 0.1115 -0.6976 -0.1773 + 40LEU HD1212031 3.672 8.396 6.000 -1.4471 -0.1556 -0.9989 + 40LEU HD1312032 3.645 8.577 6.016 0.7587 2.0224 -2.4948 + 40LEU CD212033 3.669 8.485 5.768 -0.0281 0.6171 -0.8377 + 40LEU HD2112034 3.634 8.382 5.794 1.7166 0.1824 -0.0372 + 40LEU HD2212035 3.702 8.497 5.663 -2.5994 -0.6224 -1.8741 + 40LEU HD2312036 3.581 8.549 5.788 -1.0280 -0.7554 -0.6888 + 40LEU C12037 4.051 8.554 6.003 0.7664 0.4836 -0.3059 + 40LEU O12038 4.042 8.513 6.120 -0.1380 -0.0486 0.3236 + 41GLY N12039 4.146 8.504 5.922 -0.2196 -0.8276 0.5624 + 41GLY HN12040 4.166 8.548 5.835 -0.1768 -1.4929 0.2320 + 41GLY CA12041 4.237 8.398 5.964 -0.0800 -0.7390 0.1467 + 41GLY HA112042 4.284 8.369 5.871 1.9620 0.3016 0.7812 + 41GLY HA212043 4.178 8.317 6.003 -2.7117 1.5062 1.1314 + 41GLY C12044 4.328 8.435 6.070 -1.0019 -0.9999 0.3049 + 41GLY O12045 4.353 8.363 6.165 0.0706 0.0678 0.0922 + 42THR N12046 4.384 8.559 6.059 -0.7291 -0.5104 0.0008 + 42THR HN12047 4.389 8.613 5.975 1.5650 0.8136 0.8847 + 42THR CA12048 4.461 8.614 6.173 -0.0901 0.1146 0.4978 + 42THR HA12049 4.532 8.537 6.202 -0.2425 -0.5091 -0.7415 + 42THR CB12050 4.518 8.751 6.142 0.9592 0.3332 0.1958 + 42THR HB12051 4.434 8.822 6.126 -2.3830 -3.1362 0.8455 + 42THR OG112052 4.604 8.729 6.035 0.3545 0.0108 0.0474 + 42THR HG112053 4.553 8.736 5.953 1.6536 0.9973 -0.7201 + 42THR CG212054 4.605 8.785 6.256 0.2205 -0.3425 -0.1822 + 42THR HG2112055 4.664 8.693 6.276 0.8741 0.0256 -0.4058 + 42THR HG2212056 4.556 8.818 6.350 1.6814 1.3199 0.0434 + 42THR HG2312057 4.678 8.866 6.233 -0.0864 0.5331 1.7053 + 42THR C12058 4.379 8.619 6.305 -0.5343 0.5212 0.1460 + 42THR O12059 4.420 8.567 6.409 -0.8311 -0.2413 -0.5328 + 43ALA N12060 4.258 8.680 6.294 0.1999 -0.7328 0.4236 + 43ALA HN12061 4.221 8.712 6.208 2.7732 -1.1689 -0.9589 + 43ALA CA12062 4.167 8.677 6.408 0.5508 0.7263 -0.4180 + 43ALA HA12063 4.221 8.735 6.482 -1.1703 1.1410 0.5505 + 43ALA CB12064 4.037 8.749 6.390 0.0153 -1.1185 0.0814 + 43ALA HB112065 4.050 8.857 6.366 0.4009 -0.8689 1.3544 + 43ALA HB212066 3.983 8.744 6.486 -1.5968 -1.1974 -0.7894 + 43ALA HB312067 3.969 8.704 6.315 -0.6435 -0.3541 0.2097 + 43ALA C12068 4.135 8.534 6.465 -0.3917 0.3721 0.2060 + 43ALA O12069 4.136 8.510 6.583 0.0456 -0.0910 0.5176 + 44VAL N12070 4.107 8.436 6.381 -0.1782 0.0586 -0.0897 + 44VAL HN12071 4.090 8.461 6.287 0.3960 -0.0472 -0.2252 + 44VAL CA12072 4.082 8.299 6.417 0.7836 -0.1623 -0.4395 + 44VAL HA12073 4.008 8.307 6.495 3.4808 0.7262 2.2065 + 44VAL CB12074 4.020 8.227 6.301 -0.1891 -0.6312 -0.3899 + 44VAL HB12075 4.073 8.246 6.206 0.2315 0.9443 0.1201 + 44VAL CG112076 4.023 8.077 6.335 -0.1116 -0.3649 -0.0660 + 44VAL HG1112077 3.954 8.038 6.257 -0.3299 3.6817 -2.1189 + 44VAL HG1212078 3.989 8.051 6.437 3.8760 -0.6530 1.3669 + 44VAL HG1312079 4.127 8.037 6.327 -0.5451 -1.1896 -2.3654 + 44VAL CG212080 3.873 8.277 6.285 -0.6808 0.0039 -0.1906 + 44VAL HG2112081 3.805 8.254 6.369 1.2816 -1.7809 0.9994 + 44VAL HG2212082 3.830 8.236 6.191 -2.1926 2.4425 -0.6736 + 44VAL HG2312083 3.872 8.388 6.275 2.5883 0.7273 4.4641 + 44VAL C12084 4.201 8.234 6.484 -0.0834 0.1219 -1.0871 + 44VAL O12085 4.189 8.176 6.592 -0.4651 -0.2155 0.0478 + 45LEU N12086 4.319 8.250 6.428 0.8039 -0.6801 -0.2406 + 45LEU HN12087 4.327 8.299 6.342 1.9649 1.0547 0.7747 + 45LEU CA12088 4.443 8.214 6.487 0.1068 -0.3895 -0.3865 + 45LEU HA12089 4.443 8.109 6.512 -0.0351 -0.1975 0.4501 + 45LEU CB12090 4.552 8.252 6.388 -0.0722 0.5884 0.5075 + 45LEU HB112091 4.537 8.359 6.361 -0.7273 0.7061 1.2671 + 45LEU HB212092 4.541 8.200 6.291 0.1250 0.7036 0.4242 + 45LEU CG12093 4.696 8.238 6.438 -0.3815 1.0875 0.1327 + 45LEU HG12094 4.724 8.312 6.516 0.9182 2.5036 -1.6247 + 45LEU CD112095 4.719 8.091 6.482 -0.4416 0.4530 -0.6902 + 45LEU HD1112096 4.818 8.070 6.527 -0.3543 1.8225 -0.2077 + 45LEU HD1212097 4.705 8.019 6.398 0.5382 1.0573 -1.3838 + 45LEU HD1312098 4.645 8.070 6.563 -0.5438 0.2216 -0.8406 + 45LEU CD212099 4.799 8.275 6.332 -0.0120 0.0194 0.2124 + 45LEU HD2112100 4.784 8.378 6.292 1.0408 -0.2403 -0.9303 + 45LEU HD2212101 4.765 8.211 6.247 0.6896 1.2540 -1.0455 + 45LEU HD2312102 4.907 8.263 6.352 0.5450 0.6897 -2.0721 + 45LEU C12103 4.471 8.288 6.625 -0.0910 -0.1880 -0.1344 + 45LEU O12104 4.512 8.227 6.722 -0.3977 0.4349 0.0323 + 46VAL N12105 4.454 8.422 6.635 0.2091 -0.1338 -0.1001 + 46VAL HN12106 4.435 8.465 6.547 0.6193 -0.9026 -0.5753 + 46VAL CA12107 4.482 8.497 6.761 0.8438 -0.1060 -0.1466 + 46VAL HA12108 4.583 8.473 6.788 1.6331 1.3599 -1.6489 + 46VAL CB12109 4.491 8.647 6.724 0.1580 -0.8507 0.3958 + 46VAL HB12110 4.398 8.675 6.669 1.5257 1.2099 -1.0257 + 46VAL CG112111 4.509 8.737 6.853 0.2823 0.6482 0.2840 + 46VAL HG1112112 4.536 8.840 6.823 -1.3862 1.0545 0.0883 + 46VAL HG1212113 4.599 8.692 6.900 0.7947 1.0484 -0.3045 + 46VAL HG1312114 4.414 8.731 6.910 0.4222 -0.2624 0.4427 + 46VAL CG212115 4.614 8.652 6.631 0.0880 0.0191 0.4436 + 46VAL HG2112116 4.622 8.583 6.544 0.5080 0.8386 -0.1864 + 46VAL HG2212117 4.700 8.635 6.699 0.3080 -0.9248 -0.0543 + 46VAL HG2312118 4.617 8.757 6.592 1.2614 0.4259 1.5530 + 46VAL C12119 4.387 8.469 6.878 0.1441 -0.0534 0.5764 + 46VAL O12120 4.421 8.468 6.997 -0.3076 0.2822 -0.3247 + 47PHE N12121 4.257 8.452 6.843 -0.1715 -0.2020 -0.3198 + 47PHE HN12122 4.232 8.458 6.746 -2.6664 -0.0041 0.2678 + 47PHE CA12123 4.157 8.391 6.929 -0.1635 1.3144 -0.0324 + 47PHE HA12124 4.161 8.447 7.022 0.3316 -0.1014 0.8363 + 47PHE CB12125 4.016 8.402 6.862 -0.4015 -0.1373 0.6615 + 47PHE HB112126 4.037 8.371 6.757 0.1391 0.0552 0.7081 + 47PHE HB212127 3.985 8.508 6.862 1.1126 0.3311 0.5578 + 47PHE CG12128 3.900 8.318 6.928 -0.1180 0.5432 0.3530 + 47PHE CD112129 3.882 8.178 6.903 0.1969 0.6254 -0.0012 + 47PHE HD112130 3.956 8.138 6.836 -0.3688 -0.2590 -0.1078 + 47PHE CE112131 3.792 8.099 6.972 0.0865 0.0198 -0.7661 + 47PHE HE112132 3.773 7.995 6.948 2.7187 -0.7360 0.0695 + 47PHE CZ12133 3.717 8.165 7.075 0.0598 0.2406 -0.9077 + 47PHE HZ12134 3.643 8.104 7.125 0.4409 0.6236 0.1302 + 47PHE CD212135 3.820 8.375 7.027 -0.5104 -0.8576 -0.0367 + 47PHE HD212136 3.837 8.480 7.047 2.9098 -1.3825 0.3263 + 47PHE CE212137 3.733 8.301 7.100 -0.7206 0.0828 -1.0258 + 47PHE HE212138 3.672 8.352 7.174 -0.3867 -0.3410 -0.4442 + 47PHE C12139 4.191 8.249 6.968 -0.3077 0.0101 0.1769 + 47PHE O12140 4.165 8.210 7.080 -0.2337 -0.5223 0.0646 + 48ALA N12141 4.247 8.164 6.878 0.3546 0.1633 -0.7953 + 48ALA HN12142 4.259 8.198 6.786 1.3874 -2.4900 -1.7445 + 48ALA CA12143 4.269 8.027 6.902 -0.9373 0.0309 -0.3811 + 48ALA HA12144 4.181 7.991 6.953 0.4547 -0.7685 1.6048 + 48ALA CB12145 4.293 7.955 6.769 -0.2123 0.1123 -0.7480 + 48ALA HB112146 4.379 8.003 6.718 0.6556 0.2435 0.7563 + 48ALA HB212147 4.197 7.960 6.713 -0.4982 -1.2242 -0.4159 + 48ALA HB312148 4.308 7.846 6.782 1.5690 0.3611 -0.5364 + 48ALA C12149 4.394 7.986 6.993 0.2079 -0.0335 -0.2353 + 48ALA O12150 4.381 7.889 7.069 0.1031 -0.0112 0.3793 + 49LEU N12151 4.515 8.060 6.981 -0.0230 -0.2824 -0.1423 + 49LEU HN12152 4.523 8.120 6.902 -2.7912 0.0260 -0.2884 + 49LEU CA12153 4.638 8.033 7.064 -0.5139 0.6517 -0.3725 + 49LEU HA12154 4.653 7.927 7.054 -0.7280 0.7511 -1.9732 + 49LEU CB12155 4.761 8.122 7.026 -0.0349 0.4891 -0.5269 + 49LEU HB112156 4.838 8.088 7.098 1.1358 -0.3245 -2.0811 + 49LEU HB212157 4.752 8.230 7.046 -1.7272 0.1473 0.8424 + 49LEU CG12158 4.819 8.109 6.878 -0.4283 0.2279 -0.0005 + 49LEU HG12159 4.739 8.156 6.817 -0.9740 -0.6679 0.0140 + 49LEU CD112160 4.943 8.192 6.862 -0.0644 0.2370 0.0012 + 49LEU HD1112161 4.922 8.300 6.851 0.7469 0.2880 -1.1330 + 49LEU HD1212162 4.996 8.173 6.767 1.7793 -1.1469 1.2223 + 49LEU HD1312163 5.011 8.164 6.946 0.7243 -1.5660 -1.1738 + 49LEU CD212164 4.845 7.961 6.833 0.2280 -0.0399 -0.3858 + 49LEU HD2112165 4.926 7.920 6.896 -0.0746 -0.9337 -0.5551 + 49LEU HD2212166 4.869 7.956 6.725 1.0129 -0.8124 -0.1824 + 49LEU HD2312167 4.749 7.904 6.840 -0.7846 1.6721 0.3743 + 49LEU C12168 4.604 8.063 7.210 0.7959 0.6612 0.4330 + 49LEU O12169 4.635 7.987 7.307 0.1758 0.3153 0.4102 + 50ASP N12170 4.516 8.163 7.229 -0.2640 0.4001 -0.2956 + 50ASP HN12171 4.478 8.208 7.149 -0.8060 0.1957 -0.1598 + 50ASP CA12172 4.496 8.220 7.361 -0.3008 0.6671 -0.3765 + 50ASP HA12173 4.572 8.188 7.431 -0.2058 -0.2994 -0.9019 + 50ASP CB12174 4.501 8.373 7.367 -1.0885 -0.5957 0.1949 + 50ASP HB112175 4.468 8.396 7.471 1.9653 -2.0466 1.6320 + 50ASP HB212176 4.435 8.411 7.286 -0.3468 1.1724 0.3809 + 50ASP CG12177 4.645 8.424 7.346 -0.0846 0.1920 1.1089 + 50ASP OD112178 4.740 8.370 7.401 -0.0972 -0.2458 0.4688 + 50ASP OD212179 4.674 8.532 7.280 0.4760 0.5995 -0.1547 + 50ASP C12180 4.368 8.172 7.430 0.0780 0.3609 -0.5230 + 50ASP O12181 4.331 8.199 7.547 -0.1975 -0.1953 -0.0300 + 51THR N12182 4.290 8.090 7.352 0.2421 0.4770 0.4140 + 51THR HN12183 4.316 8.073 7.257 -1.1245 0.3268 0.0431 + 51THR CA12184 4.165 8.024 7.397 0.1475 0.3853 -0.0194 + 51THR HA12185 4.113 8.088 7.468 -0.3083 0.8006 -0.7146 + 51THR CB12186 4.071 7.993 7.279 -0.1939 0.2903 0.3569 + 51THR HB12187 4.129 7.971 7.187 -0.3159 -0.5658 0.4847 + 51THR OG112188 3.991 8.109 7.269 0.2751 -0.4431 0.5927 + 51THR HG112189 4.044 8.170 7.218 -0.4715 0.3097 0.7023 + 51THR CG212190 3.969 7.879 7.300 0.2030 0.9526 -0.1422 + 51THR HG2112191 4.038 7.796 7.325 -1.5600 -0.6935 -0.4778 + 51THR HG2212192 3.914 7.855 7.206 -0.5509 -0.2346 0.5803 + 51THR HG2312193 3.906 7.897 7.390 0.1720 -0.2802 0.1069 + 51THR C12194 4.196 7.903 7.479 -0.1540 0.0607 0.2121 + 51THR O12195 4.117 7.868 7.566 0.0037 -0.3090 -0.2795 + 52ILE N12196 4.311 7.830 7.453 0.7674 -0.1025 -0.9659 + 52ILE HN12197 4.383 7.866 7.394 0.1664 0.9038 -1.1125 + 52ILE CA12198 4.343 7.705 7.522 0.1688 0.5646 0.4789 + 52ILE HA12199 4.254 7.645 7.514 0.7023 -0.3440 1.2207 + 52ILE CB12200 4.460 7.639 7.447 -0.5200 0.5932 -1.2217 + 52ILE HB12201 4.540 7.716 7.438 0.3723 0.2813 2.3538 + 52ILE CG212202 4.540 7.537 7.544 0.0193 0.1094 -0.0556 + 52ILE HG2112203 4.480 7.445 7.559 -0.2100 0.1193 -0.8465 + 52ILE HG2212204 4.571 7.592 7.635 -2.8577 -0.3287 1.3206 + 52ILE HG2312205 4.628 7.496 7.492 0.0010 2.0509 -1.7667 + 52ILE CG112206 4.411 7.575 7.316 0.2661 -0.2483 -1.1664 + 52ILE HG1112207 4.503 7.549 7.259 -1.2636 0.8334 -4.3978 + 52ILE HG1212208 4.357 7.655 7.262 -0.2863 0.0771 -0.1531 + 52ILE CD12209 4.314 7.451 7.322 -0.5367 0.4204 0.0254 + 52ILE HD112210 4.241 7.456 7.238 1.2541 -0.0036 -1.6238 + 52ILE HD212211 4.264 7.435 7.420 1.7782 2.1219 1.5777 + 52ILE HD312212 4.377 7.361 7.311 -0.3789 0.7615 -2.3958 + 52ILE C12213 4.368 7.723 7.670 -0.0530 -0.4056 -0.3087 + 52ILE O12214 4.318 7.643 7.748 0.5278 -0.1927 -0.5808 + 53VAL N12215 4.429 7.832 7.718 -0.1327 -0.1246 -0.2512 + 53VAL HN12216 4.472 7.894 7.652 -0.1116 -0.4556 -0.5509 + 53VAL CA12217 4.436 7.862 7.862 0.0365 0.9845 0.2852 + 53VAL HA12218 4.486 7.776 7.904 0.1016 0.9178 0.0730 + 53VAL CB12219 4.530 7.978 7.879 -0.8320 0.9678 -1.0439 + 53VAL HB12220 4.622 7.951 7.823 0.5258 -1.0147 1.8834 + 53VAL CG112221 4.481 8.116 7.845 0.2289 0.1948 0.0074 + 53VAL HG1112222 4.458 8.115 7.736 2.8510 0.1642 -0.6211 + 53VAL HG1212223 4.568 8.183 7.861 0.1541 0.4249 -0.5106 + 53VAL HG1312224 4.391 8.156 7.897 -0.1766 1.0106 -1.2713 + 53VAL CG212225 4.574 7.980 8.030 -0.4774 0.5383 -0.3797 + 53VAL HG2112226 4.641 8.064 8.057 -0.1487 0.6045 -1.3468 + 53VAL HG2212227 4.632 7.886 8.040 -2.5855 -1.1767 -2.9493 + 53VAL HG2312228 4.485 7.975 8.097 0.1523 -0.2437 0.4154 + 53VAL C12229 4.303 7.867 7.926 0.2803 0.5854 0.1370 + 53VAL O12230 4.273 7.799 8.024 0.4588 -0.1810 -0.3377 + 54ILE N12231 4.207 7.948 7.869 0.3216 0.6984 -0.2743 + 54ILE HN12232 4.213 7.988 7.778 -1.5558 1.6873 -0.0165 + 54ILE CA12233 4.071 7.949 7.924 0.3595 0.5125 0.0700 + 54ILE HA12234 4.085 7.983 8.025 1.1257 0.3001 0.0423 + 54ILE CB12235 3.972 8.038 7.836 0.0325 -0.5718 0.8697 + 54ILE HB12236 3.981 8.011 7.728 0.2751 -1.9813 1.2230 + 54ILE CG212237 3.827 8.033 7.879 0.6764 0.1261 0.1730 + 54ILE HG2112238 3.760 8.102 7.823 -1.0910 -0.5720 1.3372 + 54ILE HG2212239 3.811 8.058 7.986 -2.8697 0.2524 -0.2447 + 54ILE HG2312240 3.790 7.933 7.848 0.7091 0.7464 -2.0609 + 54ILE CG112241 4.028 8.183 7.848 0.0133 -0.4917 -0.1569 + 54ILE HG1112242 4.138 8.184 7.866 0.0546 0.4232 -0.3994 + 54ILE HG1212243 3.982 8.228 7.939 -1.3867 1.0904 -1.5873 + 54ILE CD12244 3.983 8.273 7.732 0.5233 0.4887 0.7445 + 54ILE HD112245 3.872 8.276 7.719 0.4946 1.9094 1.0934 + 54ILE HD212246 4.033 8.236 7.641 -0.9961 -0.5031 0.2786 + 54ILE HD312247 4.018 8.378 7.745 1.1356 0.2259 1.2614 + 54ILE C12248 4.013 7.806 7.924 -0.6213 0.4328 -0.8735 + 54ILE O12249 3.958 7.758 8.028 0.3216 -0.3029 0.3064 + 55SER N12250 4.030 7.731 7.812 0.2080 -0.1194 0.0251 + 55SER HN12251 4.060 7.786 7.734 0.3996 1.1386 0.9500 + 55SER CA12252 3.966 7.596 7.786 0.1566 -0.7337 -0.0281 + 55SER HA12253 3.858 7.595 7.797 -0.1331 -1.6729 -2.3754 + 55SER CB12254 3.981 7.561 7.638 -0.1541 0.5242 0.0357 + 55SER HB112255 4.085 7.545 7.602 -0.6283 1.0490 -1.7191 + 55SER HB212256 3.936 7.649 7.587 0.8621 1.4941 0.7515 + 55SER OG12257 3.905 7.444 7.602 -0.2364 0.5325 -0.1598 + 55SER HG112258 3.820 7.477 7.573 -0.3454 0.8231 0.4737 + 55SER C12259 4.018 7.493 7.886 -0.3805 0.4466 -0.3077 + 55SER O12260 3.946 7.424 7.958 0.4580 0.2320 -0.0834 + 56THR N12261 4.149 7.483 7.912 0.5301 -0.1404 -0.7010 + 56THR HN12262 4.213 7.546 7.868 1.0273 1.2822 1.8884 + 56THR CA12263 4.201 7.402 8.032 0.4522 -0.1432 0.1883 + 56THR HA12264 4.178 7.297 8.030 0.9730 -0.2710 0.6401 + 56THR CB12265 4.350 7.412 8.030 -0.1092 -0.1062 0.2397 + 56THR HB12266 4.385 7.517 8.043 1.4215 -0.2586 -1.9887 + 56THR OG112267 4.408 7.365 7.905 0.4754 -0.0269 -0.0831 + 56THR HG112268 4.339 7.356 7.838 0.3674 1.3420 -0.1885 + 56THR CG212269 4.416 7.333 8.149 0.4186 0.4822 -0.2255 + 56THR HG2112270 4.527 7.341 8.144 0.5465 3.0909 3.1156 + 56THR HG2212271 4.387 7.226 8.143 2.1480 0.0555 -1.6359 + 56THR HG2312272 4.397 7.367 8.253 0.9043 -1.1022 0.4114 + 56THR C12273 4.150 7.450 8.165 -0.0777 0.3103 0.6602 + 56THR O12274 4.118 7.365 8.247 0.2080 -0.0230 0.2282 + 57ILE N12275 4.147 7.582 8.196 0.0485 -0.4595 0.3429 + 57ILE HN12276 4.177 7.656 8.135 -0.4546 0.4576 1.1848 + 57ILE CA12277 4.120 7.625 8.333 -0.1377 0.4110 -0.3146 + 57ILE HA12278 4.162 7.560 8.408 -2.8806 -1.3461 -0.1476 + 57ILE CB12279 4.193 7.761 8.348 0.9282 -0.6328 -0.4002 + 57ILE HB12280 4.164 7.819 8.257 -1.9475 -0.2320 0.6663 + 57ILE CG212281 4.130 7.833 8.475 -0.1079 0.0640 0.4492 + 57ILE HG2112282 4.041 7.892 8.444 -0.6093 -1.1034 -0.3817 + 57ILE HG2212283 4.212 7.899 8.510 0.4299 -0.2307 -0.2159 + 57ILE HG2312284 4.101 7.762 8.554 0.7208 0.2514 0.9422 + 57ILE CG112285 4.352 7.756 8.347 -0.2457 -0.0921 -0.3824 + 57ILE HG1112286 4.382 7.858 8.379 1.8698 -1.1146 1.1734 + 57ILE HG1212287 4.386 7.746 8.242 -0.3026 -0.4981 -0.3627 + 57ILE CD12288 4.417 7.659 8.440 -0.1880 0.4094 0.7857 + 57ILE HD112289 4.376 7.556 8.438 -0.1130 0.3761 0.9681 + 57ILE HD212290 4.412 7.699 8.543 -2.1325 1.7228 0.2406 + 57ILE HD312291 4.523 7.636 8.412 -0.3190 1.9863 -1.2258 + 57ILE C12292 3.971 7.624 8.363 -0.1530 0.1606 0.4925 + 57ILE O12293 3.930 7.594 8.476 0.0629 -0.3383 -0.4572 + 58GLN N12294 3.876 7.653 8.263 -0.3789 -0.3303 -0.9750 + 58GLN HN12295 3.908 7.690 8.176 -0.1386 2.1058 0.0752 + 58GLN CA12296 3.732 7.655 8.287 0.6750 0.2123 -0.1370 + 58GLN HA12297 3.711 7.674 8.392 -0.8372 -0.0357 -0.3738 + 58GLN CB12298 3.672 7.771 8.201 -0.5805 0.4833 0.3624 + 58GLN HB112299 3.561 7.767 8.191 -0.4937 -0.0254 -0.5905 + 58GLN HB212300 3.721 7.748 8.104 0.1904 -0.7378 1.0156 + 58GLN CG12301 3.719 7.914 8.244 0.2241 -0.4383 -0.4226 + 58GLN HG112302 3.691 7.995 8.173 -0.4335 -0.1272 0.1842 + 58GLN HG212303 3.830 7.916 8.248 0.2502 -0.8098 -0.8575 + 58GLN CD12304 3.661 7.954 8.375 0.7088 0.5723 -0.6286 + 58GLN OE112305 3.687 7.900 8.487 0.2728 0.2071 0.0148 + 58GLN NE212306 3.566 8.045 8.375 -0.3565 -0.3354 -0.1565 + 58GLN HE2112307 3.518 8.057 8.462 0.5757 -3.1862 0.8566 + 58GLN HE2212308 3.565 8.117 8.305 0.9395 1.1966 1.3286 + 58GLN C12309 3.661 7.527 8.255 0.6401 -0.6467 0.0378 + 58GLN O12310 3.536 7.520 8.250 -0.6932 -0.1790 0.5331 + 59THR N12311 3.731 7.417 8.221 0.4144 0.0475 0.0394 + 59THR HN12312 3.831 7.417 8.229 0.4069 1.3929 0.3616 + 59THR CA12313 3.662 7.289 8.194 -0.9132 -0.2195 0.4220 + 59THR HA12314 3.747 7.223 8.206 -0.0590 0.4277 -1.6111 + 59THR CB12315 3.558 7.247 8.296 0.9774 -0.4736 0.2782 + 59THR HB12316 3.467 7.309 8.283 1.4187 0.3094 0.8523 + 59THR OG112317 3.604 7.271 8.429 0.3615 0.0826 0.1455 + 59THR HG112318 3.565 7.358 8.446 0.0927 0.1249 -0.6780 + 59THR CG212319 3.546 7.094 8.299 -0.1042 0.6662 0.1069 + 59THR HG2112320 3.644 7.044 8.310 -0.3148 0.0270 -0.7628 + 59THR HG2212321 3.518 7.067 8.195 0.9198 0.6097 -0.1666 + 59THR HG2312322 3.477 7.067 8.382 0.1125 -0.8603 -0.1827 + 59THR C12323 3.610 7.272 8.049 0.6629 -0.5204 0.0166 + 59THR O12324 3.504 7.211 8.022 -0.2473 -0.6859 -0.0936 + 60GLY N12325 3.690 7.306 7.954 0.3753 -0.2296 0.0853 + 60GLY HN12326 3.763 7.366 7.988 -1.1912 1.7642 0.0946 + 60GLY CA12327 3.685 7.275 7.819 0.6574 -1.0334 0.3535 + 60GLY HA112328 3.723 7.362 7.767 1.2270 -1.3607 0.2107 + 60GLY HA212329 3.581 7.255 7.796 0.4720 -0.0037 0.2265 + 60GLY C12330 3.755 7.151 7.780 -0.0894 -0.6217 0.1671 + 60GLY O12331 3.718 7.043 7.817 -0.1552 -0.0530 0.0116 + 61THR N12332 3.855 7.167 7.693 -0.0881 -0.2128 -0.1315 + 61THR HN12333 3.863 7.257 7.650 2.3145 -0.1187 0.4070 + 61THR CA12334 3.955 7.062 7.650 0.2025 -0.3311 -0.2325 + 61THR HA12335 3.906 7.012 7.568 0.2063 2.9248 -2.3957 + 61THR CB12336 4.080 7.127 7.583 0.4384 -0.6076 -0.8599 + 61THR HB12337 4.052 7.191 7.497 -0.2309 -0.1487 -0.3003 + 61THR OG112338 4.163 7.022 7.530 -0.3764 0.0470 -0.7075 + 61THR HG112339 4.119 6.998 7.448 -0.0921 -1.6591 -0.3931 + 61THR CG212340 4.161 7.224 7.677 -0.1734 0.2339 0.5050 + 61THR HG2112341 4.104 7.314 7.708 -0.6783 -0.0393 0.3929 + 61THR HG2212342 4.253 7.242 7.618 -0.5203 -1.8445 -0.7972 + 61THR HG2312343 4.188 7.161 7.764 -1.3196 -0.1982 0.5762 + 61THR C12344 4.008 6.962 7.759 -0.0929 -0.1865 0.8933 + 61THR O12345 4.026 6.991 7.874 -0.5973 -0.2102 -0.7753 + 62ASN N12346 4.034 6.835 7.719 -0.2159 0.3761 0.2511 + 62ASN HN12347 4.036 6.804 7.624 0.3227 1.9325 -0.2817 + 62ASN CA12348 4.067 6.728 7.822 0.0093 0.3468 -0.1462 + 62ASN HA12349 4.030 6.760 7.918 -1.0893 -1.1510 -0.0393 + 62ASN CB12350 4.000 6.585 7.779 -0.0886 -0.9152 -0.2451 + 62ASN HB112351 4.023 6.518 7.864 0.0041 0.7597 1.0977 + 62ASN HB212352 4.049 6.549 7.685 -3.0603 -1.4961 -1.7002 + 62ASN CG12353 3.848 6.585 7.755 -0.4140 -1.1901 0.5491 + 62ASN OD112354 3.796 6.514 7.670 0.2930 0.3932 0.1298 + 62ASN ND212355 3.778 6.663 7.840 0.7630 -0.5139 0.0468 + 62ASN HD2112356 3.680 6.649 7.825 0.9043 -0.6752 -0.7955 + 62ASN HD2212357 3.822 6.707 7.918 0.3379 0.6750 -0.3722 + 62ASN C12358 4.216 6.716 7.838 0.4122 0.3958 0.7244 + 62ASN O12359 4.266 6.636 7.918 0.2511 -0.1512 -0.5382 + 63MET N12360 4.294 6.803 7.775 0.0251 0.6171 0.3916 + 63MET HN12361 4.248 6.868 7.716 0.2619 -0.1391 -0.6428 + 63MET CA12362 4.439 6.792 7.758 -0.4115 -0.5794 0.9216 + 63MET HA12363 4.471 6.693 7.790 -1.5245 -0.7880 1.4252 + 63MET CB12364 4.494 6.796 7.608 -0.0297 0.0023 -0.2855 + 63MET HB112365 4.604 6.792 7.600 0.0667 0.6499 0.5987 + 63MET HB212366 4.456 6.889 7.560 0.3583 -0.4130 -1.4457 + 63MET CG12367 4.436 6.676 7.533 0.0793 -0.1334 -0.4487 + 63MET HG112368 4.464 6.691 7.426 -0.0143 1.8208 -0.2384 + 63MET HG212369 4.326 6.666 7.527 0.2405 -1.5506 -1.5290 + 63MET SD12370 4.504 6.521 7.598 0.2224 0.6173 0.0231 + 63MET CE12371 4.339 6.426 7.592 -0.3044 -0.3743 -0.5710 + 63MET HE112372 4.278 6.452 7.503 -1.3725 3.1875 1.0160 + 63MET HE212373 4.279 6.437 7.685 -2.2142 0.1563 -1.8210 + 63MET HE312374 4.367 6.320 7.577 0.2070 -0.2456 -0.5583 + 63MET C12375 4.503 6.893 7.854 -0.0107 0.0901 -0.4133 + 63MET O12376 4.452 7.006 7.864 0.0458 -0.2612 -0.1884 + 64PRO N12377 4.613 6.858 7.927 0.3298 -0.2719 0.2924 + 64PRO CD12378 4.679 6.727 7.928 -0.7285 -0.5071 -0.3682 + 64PRO HD112379 4.723 6.693 7.832 1.1072 -0.1959 0.3203 + 64PRO HD212380 4.609 6.647 7.962 -1.2469 0.2084 0.2751 + 64PRO CA12381 4.656 6.946 8.032 0.0518 -0.6639 -0.1059 + 64PRO HA12382 4.572 6.991 8.083 -1.0283 -1.5194 -1.0548 + 64PRO CB12383 4.737 6.851 8.126 -0.3507 0.3969 0.2950 + 64PRO HB112384 4.665 6.796 8.191 -0.1139 0.1131 0.3198 + 64PRO HB212385 4.822 6.894 8.183 0.0225 1.7491 -1.2331 + 64PRO CG12386 4.791 6.748 8.027 0.3139 0.0166 -0.4036 + 64PRO HG112387 4.874 6.799 7.975 -0.6748 1.1393 -0.9169 + 64PRO HG212388 4.823 6.651 8.072 0.4415 -0.0119 -0.5538 + 64PRO C12389 4.731 7.061 7.977 -0.0943 -0.0966 0.0313 + 64PRO O12390 4.715 7.172 8.022 0.6470 -0.4575 -0.0776 + 65ASN N12391 4.821 7.032 7.885 0.5780 -0.8115 0.5995 + 65ASN HN12392 4.819 6.935 7.864 -2.2525 -0.2999 -2.2699 + 65ASN CA12393 4.916 7.121 7.829 -0.4998 0.0971 0.3142 + 65ASN HA12394 4.863 7.201 7.779 0.7257 -0.7803 -2.6773 + 65ASN CB12395 5.014 7.168 7.938 -0.9579 -0.4173 0.3573 + 65ASN HB112396 5.099 7.098 7.954 -0.0505 0.2864 -1.1421 + 65ASN HB212397 4.960 7.173 8.034 0.9494 -2.0964 1.6024 + 65ASN CG12398 5.081 7.306 7.904 0.0952 -0.2735 -0.4683 + 65ASN OD112399 5.139 7.307 7.797 0.6435 -0.5190 0.6998 + 65ASN ND212400 5.077 7.410 7.992 -0.5923 -0.0920 0.4176 + 65ASN HD2112401 5.123 7.496 7.968 -0.4500 -0.7039 -1.6577 + 65ASN HD2212402 5.004 7.406 8.061 -0.4109 -3.7163 0.5861 + 65ASN C12403 4.986 7.042 7.712 0.8634 0.1082 0.2306 + 65ASN O12404 4.963 6.920 7.701 0.0091 -0.5246 -0.1763 + 66LEU N12405 5.068 7.103 7.626 0.3636 -0.8851 0.3226 + 66LEU HN12406 5.089 7.193 7.662 -1.9687 -0.3860 0.5870 + 66LEU CA12407 5.127 7.055 7.504 0.2299 -0.5181 -0.2915 + 66LEU HA12408 5.178 7.140 7.463 0.9655 -0.7098 0.2144 + 66LEU CB12409 5.236 6.944 7.513 0.0444 -0.0404 0.1021 + 66LEU HB112410 5.205 6.848 7.559 1.1898 -0.1070 0.7861 + 66LEU HB212411 5.317 6.999 7.567 -0.6693 -0.9429 2.2059 + 66LEU CG12412 5.309 6.903 7.380 0.0742 0.4739 -0.2898 + 66LEU HG12413 5.249 6.915 7.288 0.4348 -3.0709 -1.1275 + 66LEU CD112414 5.435 6.999 7.363 0.3742 -0.1637 0.1803 + 66LEU HD1112415 5.516 6.982 7.437 0.5797 -0.1296 -0.0374 + 66LEU HD1212416 5.403 7.105 7.365 0.5098 -0.0165 -2.2862 + 66LEU HD1312417 5.480 6.984 7.263 1.4352 -0.3715 0.6781 + 66LEU CD212418 5.352 6.755 7.392 -0.0211 0.0386 -0.2232 + 66LEU HD2112419 5.420 6.730 7.308 0.0262 -1.5452 0.2595 + 66LEU HD2212420 5.272 6.679 7.403 0.1140 0.0503 0.9360 + 66LEU HD2312421 5.409 6.750 7.487 0.5573 1.6080 -0.4552 + 66LEU C12422 5.026 7.028 7.393 0.4754 -0.5452 0.0545 + 66LEU O12423 5.003 6.921 7.340 -0.1998 -0.1671 0.6550 + 67ILE N12424 4.956 7.139 7.349 -0.1745 -0.5118 0.0411 + 67ILE HN12425 4.981 7.222 7.398 0.5694 -0.3751 -0.5420 + 67ILE CA12426 4.843 7.152 7.261 0.3532 0.2211 0.5239 + 67ILE HA12427 4.812 7.055 7.226 -3.6558 1.3104 0.5895 + 67ILE CB12428 4.717 7.207 7.328 -0.3475 -0.2374 -0.2410 + 67ILE HB12429 4.740 7.305 7.376 0.0515 -1.4862 2.2596 + 67ILE CG212430 4.603 7.232 7.234 -0.4701 -0.4184 0.2606 + 67ILE HG2112431 4.598 7.342 7.219 0.4977 -0.4029 0.0214 + 67ILE HG2212432 4.508 7.195 7.278 -1.3278 1.5251 0.1582 + 67ILE HG2312433 4.623 7.180 7.138 0.0527 -2.1300 1.2353 + 67ILE CG112434 4.683 7.110 7.444 -0.0026 0.4984 -0.5132 + 67ILE HG1112435 4.775 7.076 7.496 0.2503 1.0024 -0.6216 + 67ILE HG1212436 4.629 7.023 7.401 0.0821 0.3540 -0.3301 + 67ILE CD12437 4.581 7.164 7.547 0.0466 -0.7973 -0.0684 + 67ILE HD112438 4.544 7.083 7.614 0.7345 -1.3551 -0.3463 + 67ILE HD212439 4.501 7.218 7.493 1.4908 0.4698 -1.0204 + 67ILE HD312440 4.634 7.230 7.618 -2.5722 1.2794 0.1048 + 67ILE C12441 4.881 7.241 7.140 0.2670 -0.3961 -1.3629 + 67ILE O12442 4.867 7.207 7.022 0.0174 0.4141 -0.0208 + 68LEU N12443 4.935 7.360 7.162 -0.3545 0.7434 -0.3176 + 68LEU HN12444 4.947 7.383 7.258 -2.5803 -0.8931 0.4197 + 68LEU CA12445 4.969 7.468 7.063 0.2970 0.8186 0.5596 + 68LEU HA12446 4.886 7.504 7.005 2.0993 1.4189 -1.7960 + 68LEU CB12447 5.005 7.603 7.125 0.0668 -0.6486 -0.3793 + 68LEU HB112448 5.037 7.685 7.057 2.6298 -0.5025 0.8859 + 68LEU HB212449 5.104 7.587 7.173 0.0714 2.3344 0.8189 + 68LEU CG12450 4.900 7.656 7.227 1.0217 0.7182 0.7951 + 68LEU HG12451 4.885 7.586 7.312 1.9613 0.4997 0.7925 + 68LEU CD112452 4.962 7.782 7.287 0.7842 -0.0348 0.2514 + 68LEU HD1112453 4.891 7.830 7.359 0.2152 0.8786 -0.8912 + 68LEU HD1212454 5.001 7.856 7.215 1.4141 0.7229 1.3457 + 68LEU HD1312455 5.048 7.760 7.354 0.2620 -0.1333 0.9030 + 68LEU CD212456 4.769 7.694 7.164 0.8855 0.0566 0.3216 + 68LEU HD2112457 4.711 7.605 7.132 0.0063 0.4631 0.7682 + 68LEU HD2212458 4.783 7.761 7.076 0.4576 -0.1492 0.0945 + 68LEU HD2312459 4.705 7.757 7.230 1.0109 1.3752 -0.7729 + 68LEU C12460 5.064 7.428 6.954 0.1295 0.0304 -0.5243 + 68LEU O12461 5.048 7.470 6.840 -0.6854 0.2711 0.0698 + 69SER N12462 5.160 7.341 6.985 0.1468 0.1042 0.1206 + 69SER HN12463 5.157 7.308 7.079 -0.7490 0.2516 0.1536 + 69SER CA12464 5.255 7.283 6.883 -0.0166 -0.9417 0.2000 + 69SER HA12465 5.303 7.367 6.834 -0.5169 0.2088 1.6007 + 69SER CB12466 5.360 7.196 6.951 0.1404 -0.1152 -0.4140 + 69SER HB112467 5.411 7.266 7.020 -2.0636 2.0552 -0.8750 + 69SER HB212468 5.428 7.146 6.878 0.7156 -1.4340 0.9620 + 69SER OG12469 5.295 7.095 7.027 -0.5497 0.4563 0.4867 + 69SER HG112470 5.358 7.025 7.049 0.1115 1.1105 0.7017 + 69SER C12471 5.195 7.212 6.764 -0.3372 0.1136 0.2825 + 69SER O12472 5.245 7.236 6.653 0.4676 -0.2865 -0.1233 + 70THR N12473 5.096 7.127 6.780 0.0050 0.2938 -0.4631 + 70THR HN12474 5.057 7.113 6.871 1.1427 2.2265 0.3860 + 70THR CA12475 5.039 7.063 6.664 0.3289 0.4214 -0.5071 + 70THR HA12476 5.107 7.072 6.581 0.9885 0.9089 0.0726 + 70THR CB12477 5.003 6.913 6.687 0.5985 -0.2751 0.3217 + 70THR HB12478 4.940 6.882 6.602 0.4117 -0.0847 0.3904 + 70THR OG112479 4.932 6.887 6.806 -0.4390 0.2588 0.4922 + 70THR HG112480 4.994 6.907 6.877 0.2341 0.1207 -0.0477 + 70THR CG212481 5.128 6.826 6.692 0.5152 0.5850 0.3783 + 70THR HG2112482 5.198 6.837 6.606 1.4436 -0.0496 1.0391 + 70THR HG2212483 5.086 6.723 6.687 -0.8314 1.1388 -0.2778 + 70THR HG2312484 5.184 6.825 6.788 0.2106 2.8829 0.6435 + 70THR C12485 4.915 7.136 6.629 0.0940 -0.2501 0.8690 + 70THR O12486 4.876 7.150 6.509 0.3954 -0.6181 -0.3650 + 71LEU N12487 4.846 7.204 6.727 0.7658 0.6019 1.1017 + 71LEU HN12488 4.860 7.184 6.824 -0.4574 -1.9012 0.8418 + 71LEU CA12489 4.733 7.291 6.685 -1.2929 0.2237 0.1808 + 71LEU HA12490 4.665 7.223 6.635 0.1017 -0.3452 -1.0109 + 71LEU CB12491 4.670 7.367 6.808 0.0621 0.4852 0.5676 + 71LEU HB112492 4.742 7.441 6.847 1.9175 0.0902 -1.8520 + 71LEU HB212493 4.666 7.293 6.890 1.9188 0.0629 0.3316 + 71LEU CG12494 4.527 7.437 6.783 -0.4191 -0.1913 -0.4311 + 71LEU HG12495 4.547 7.511 6.703 0.1968 1.0568 0.8345 + 71LEU CD112496 4.433 7.328 6.740 -0.0216 -0.0491 -0.2475 + 71LEU HD1112497 4.417 7.257 6.825 -0.8509 1.6955 1.1200 + 71LEU HD1212498 4.475 7.267 6.657 -0.0517 1.6276 -1.5576 + 71LEU HD1312499 4.336 7.367 6.702 -0.3274 -0.3875 0.1713 + 71LEU CD212500 4.480 7.508 6.917 0.4215 -0.3890 0.3955 + 71LEU HD2112501 4.456 7.432 6.996 -0.8812 0.1958 0.5842 + 71LEU HD2212502 4.382 7.552 6.888 0.4847 0.1528 0.9887 + 71LEU HD2312503 4.541 7.578 6.977 -1.8071 0.2087 2.0841 + 71LEU C12504 4.761 7.400 6.578 0.0453 -0.3969 -0.6758 + 71LEU O12505 4.680 7.425 6.490 -0.3199 -0.0370 -0.0072 + 72VAL N12506 4.868 7.475 6.597 -0.2689 0.1030 -0.3512 + 72VAL HN12507 4.933 7.450 6.668 0.4366 -0.1719 -1.0747 + 72VAL CA12508 4.901 7.582 6.508 0.2293 -0.0971 0.1695 + 72VAL HA12509 4.816 7.647 6.498 0.8357 0.4701 -1.7199 + 72VAL CB12510 5.008 7.670 6.567 -0.2620 0.3579 0.5122 + 72VAL HB12511 4.983 7.692 6.673 1.3312 -0.1456 1.0272 + 72VAL CG112512 5.144 7.605 6.573 -0.0614 0.5213 0.3500 + 72VAL HG1112513 5.212 7.660 6.641 0.0696 1.8677 -0.8356 + 72VAL HG1212514 5.191 7.599 6.472 1.3474 -4.3461 1.0121 + 72VAL HG1312515 5.128 7.504 6.616 -1.1059 0.3476 -0.4133 + 72VAL CG212516 5.016 7.811 6.506 0.7026 0.0673 0.5884 + 72VAL HG2112517 5.006 7.806 6.395 -0.5915 -1.7606 0.7442 + 72VAL HG2212518 5.115 7.854 6.533 0.8142 -1.4772 2.8852 + 72VAL HG2312519 4.936 7.878 6.545 0.9804 1.2152 -0.6939 + 72VAL C12520 4.939 7.535 6.370 -0.0449 0.8085 0.3444 + 72VAL O12521 4.910 7.597 6.271 -0.2025 -0.0539 0.1784 + 73ALA N12522 5.008 7.418 6.361 0.4854 0.5645 1.1862 + 73ALA HN12523 5.032 7.366 6.443 -0.4884 0.3253 1.3242 + 73ALA CA12524 5.048 7.352 6.238 0.3550 -0.6183 0.0659 + 73ALA HA12525 5.096 7.423 6.173 -3.1256 1.3571 -0.6374 + 73ALA CB12526 5.143 7.228 6.265 0.2774 -0.6531 -0.5151 + 73ALA HB112527 5.223 7.266 6.331 0.6987 2.0348 -2.4252 + 73ALA HB212528 5.203 7.198 6.177 0.6298 -1.0291 -0.1512 + 73ALA HB312529 5.089 7.143 6.314 2.3703 -1.8969 -0.2620 + 73ALA C12530 4.931 7.312 6.149 -0.0801 -0.5382 -0.2933 + 73ALA O12531 4.940 7.329 6.025 0.7423 0.6350 0.3755 + 74ILE N12532 4.820 7.261 6.210 0.3020 0.4936 -0.5560 + 74ILE HN12533 4.824 7.243 6.308 -3.7402 0.8324 -0.1557 + 74ILE CA12534 4.699 7.228 6.148 0.0331 -0.7935 -0.2049 + 74ILE HA12535 4.725 7.172 6.059 0.3058 -1.7743 0.4771 + 74ILE CB12536 4.609 7.157 6.250 0.0757 0.1093 -0.8194 + 74ILE HB12537 4.590 7.217 6.341 -2.5074 0.5847 -1.5876 + 74ILE CG212538 4.475 7.126 6.190 0.3495 -0.1105 0.7244 + 74ILE HG2112539 4.413 7.218 6.179 -1.6045 -1.2035 1.9553 + 74ILE HG2212540 4.410 7.062 6.255 1.1931 0.7143 2.4601 + 74ILE HG2312541 4.482 7.077 6.091 0.2663 1.3550 -0.0323 + 74ILE CG112542 4.674 7.021 6.293 -0.1126 -0.3898 -0.2435 + 74ILE HG1112543 4.780 7.038 6.321 -0.3086 -2.2165 1.8859 + 74ILE HG1212544 4.667 6.961 6.200 -2.2511 -0.3365 -0.1588 + 74ILE CD12545 4.608 6.960 6.415 -0.7874 -0.1272 -0.7839 + 74ILE HD112546 4.647 6.860 6.443 -0.5703 0.1563 -0.0688 + 74ILE HD212547 4.498 6.953 6.399 -1.0415 -0.4043 0.9296 + 74ILE HD312548 4.627 7.029 6.500 -3.6539 -1.3186 0.9660 + 74ILE C12549 4.628 7.354 6.107 0.3168 -0.7031 0.0216 + 74ILE O12550 4.581 7.356 5.994 0.6265 -0.1089 0.1740 + 75ILE N12551 4.609 7.453 6.196 0.3328 -0.2984 0.1938 + 75ILE HN12552 4.634 7.450 6.292 0.4032 0.2469 0.1961 + 75ILE CA12553 4.546 7.585 6.163 -0.4353 0.3178 0.1176 + 75ILE HA12554 4.448 7.558 6.128 0.2637 -0.8942 -1.0223 + 75ILE CB12555 4.524 7.676 6.285 0.5090 -0.3720 0.3706 + 75ILE HB12556 4.623 7.683 6.334 2.2174 1.4198 -2.9795 + 75ILE CG212557 4.463 7.812 6.244 0.2864 0.2020 0.4783 + 75ILE HG2112558 4.358 7.791 6.214 0.4805 -0.3793 0.2030 + 75ILE HG2212559 4.507 7.863 6.156 1.6418 -3.7874 -1.3851 + 75ILE HG2312560 4.459 7.883 6.330 -2.1758 -2.5884 2.8983 + 75ILE CG112561 4.420 7.599 6.381 0.4664 -0.2156 0.4097 + 75ILE HG1112562 4.446 7.493 6.398 1.4833 0.1119 0.9606 + 75ILE HG1212563 4.320 7.605 6.333 0.8589 0.7185 -0.3295 + 75ILE CD12564 4.405 7.664 6.517 -0.0563 -0.8405 1.5406 + 75ILE HD112565 4.502 7.648 6.569 1.6404 1.9861 -0.5113 + 75ILE HD212566 4.321 7.619 6.575 -2.4477 -1.6275 -2.1683 + 75ILE HD312567 4.393 7.773 6.500 -0.4948 -1.1710 -0.4966 + 75ILE C12568 4.610 7.655 6.044 -0.7481 -0.2421 -0.0295 + 75ILE O12569 4.537 7.702 5.956 0.0669 0.0083 0.0482 + 76ILE N12570 4.748 7.661 6.035 -0.3077 0.3447 -0.4438 + 76ILE HN12571 4.799 7.635 6.117 -0.9597 -1.1043 -0.4687 + 76ILE CA12572 4.818 7.721 5.924 -0.9773 0.4092 -0.3688 + 76ILE HA12573 4.769 7.812 5.893 0.7351 1.8430 0.8846 + 76ILE CB12574 4.967 7.753 5.955 -0.5432 -0.7814 -0.8204 + 76ILE HB12575 5.007 7.660 6.001 -0.8726 0.0390 1.2252 + 76ILE CG212576 5.060 7.786 5.840 -0.3236 -0.2912 0.0244 + 76ILE HG2112577 5.152 7.829 5.883 -1.6213 0.4879 2.2213 + 76ILE HG2212578 5.018 7.857 5.766 -1.7096 -0.9269 0.1542 + 76ILE HG2312579 5.079 7.698 5.775 0.3613 0.0125 -0.1904 + 76ILE CG112580 4.979 7.858 6.060 -0.2572 -0.0285 -0.6046 + 76ILE HG1112581 5.085 7.887 6.081 -0.3304 -0.3735 0.2978 + 76ILE HG1212582 4.942 7.824 6.159 1.2939 1.4666 0.5624 + 76ILE CD12583 4.906 7.994 6.036 0.3421 0.6624 0.1285 + 76ILE HD112584 4.797 7.991 6.060 0.7250 -1.5028 2.0210 + 76ILE HD212585 4.922 8.008 5.927 2.9159 0.8990 0.4800 + 76ILE HD312586 4.945 8.083 6.090 -0.6918 0.1304 1.8488 + 76ILE C12587 4.818 7.631 5.805 -0.1298 0.5846 0.9637 + 76ILE O12588 4.812 7.686 5.693 -0.7530 -0.2197 -0.0391 + 77THR N12589 4.805 7.498 5.822 -0.4351 0.1286 0.5999 + 77THR HN12590 4.818 7.450 5.908 -0.0196 -1.7139 -0.4335 + 77THR CA12591 4.768 7.410 5.706 -0.7229 -0.3463 -0.0891 + 77THR HA12592 4.836 7.424 5.623 -1.5008 0.6923 -0.5752 + 77THR CB12593 4.779 7.270 5.735 0.2390 0.6465 0.1444 + 77THR HB12594 4.726 7.243 5.828 -1.6647 0.6557 -0.8839 + 77THR OG112595 4.921 7.245 5.758 -0.3306 0.2598 -0.8169 + 77THR HG112596 4.946 7.259 5.850 -2.9364 -1.7420 0.3326 + 77THR CG212597 4.734 7.181 5.619 0.4817 0.3137 0.1455 + 77THR HG2112598 4.762 7.074 5.633 -0.0282 0.1568 -0.0160 + 77THR HG2212599 4.777 7.223 5.526 -0.2335 -0.8762 -0.7520 + 77THR HG2312600 4.628 7.177 5.586 0.6421 -1.5459 -0.2560 + 77THR C12601 4.634 7.434 5.654 -0.0428 -0.1801 -0.5033 + 77THR O12602 4.614 7.437 5.532 -0.4220 0.0879 -0.1559 + 78ILE N12603 4.529 7.460 5.742 -0.4324 0.1200 0.2694 + 78ILE HN12604 4.530 7.440 5.839 -0.6938 -1.8164 -0.0733 + 78ILE CA12605 4.401 7.509 5.690 0.4525 -0.2593 -0.3175 + 78ILE HA12606 4.360 7.439 5.619 -1.6548 -0.4687 0.9871 + 78ILE CB12607 4.295 7.517 5.800 0.3269 0.2544 0.0540 + 78ILE HB12608 4.331 7.577 5.887 0.1743 -0.1596 0.4036 + 78ILE CG212609 4.159 7.583 5.752 0.3666 0.2818 -0.0653 + 78ILE HG2112610 4.077 7.588 5.827 -0.5428 4.3324 -1.1137 + 78ILE HG2212611 4.129 7.535 5.657 2.3795 -1.5613 0.1509 + 78ILE HG2312612 4.181 7.687 5.719 -1.4482 0.7733 0.1694 + 78ILE CG112613 4.263 7.365 5.843 -0.1422 -0.9548 0.9419 + 78ILE HG1112614 4.358 7.310 5.860 1.0360 0.6535 -0.1627 + 78ILE HG1212615 4.230 7.316 5.748 1.1210 0.8611 -0.4996 + 78ILE CD12616 4.172 7.343 5.967 -0.1637 0.0773 0.3106 + 78ILE HD112617 4.070 7.371 5.931 1.0896 1.7171 -2.2820 + 78ILE HD212618 4.217 7.398 6.052 -1.7199 0.6039 0.8311 + 78ILE HD312619 4.171 7.235 5.991 0.0285 0.3658 1.6930 + 78ILE C12620 4.409 7.653 5.628 -0.0020 -0.6269 -0.7037 + 78ILE O12621 4.358 7.664 5.515 0.1859 0.1281 -0.4074 + 79LEU N12622 4.487 7.746 5.684 -0.3192 -0.9004 0.0515 + 79LEU HN12623 4.529 7.742 5.774 -0.0953 -0.9239 -0.0542 + 79LEU CA12624 4.494 7.875 5.616 0.4230 0.1379 0.9437 + 79LEU HA12625 4.392 7.911 5.616 -0.3292 -1.8560 1.2665 + 79LEU CB12626 4.579 7.984 5.687 0.2518 0.2384 -0.5994 + 79LEU HB112627 4.582 8.069 5.616 -0.3669 -1.6580 -3.0296 + 79LEU HB212628 4.681 7.941 5.701 0.6050 0.8563 -1.2427 + 79LEU CG12629 4.530 8.029 5.825 -0.4565 0.3074 0.2129 + 79LEU HG12630 4.554 7.949 5.899 -1.5641 0.4185 0.7163 + 79LEU CD112631 4.607 8.154 5.871 -0.4225 0.5246 -0.0395 + 79LEU HD1112632 4.597 8.235 5.796 -1.0147 0.8717 0.4090 + 79LEU HD1212633 4.714 8.126 5.885 -0.1179 1.3394 -0.6265 + 79LEU HD1312634 4.571 8.182 5.972 -2.0011 -2.1876 0.2483 + 79LEU CD212635 4.386 8.066 5.843 -0.1063 0.2104 -0.3634 + 79LEU HD2112636 4.364 8.106 5.944 0.4637 2.6053 -1.1113 + 79LEU HD2212637 4.326 7.974 5.828 0.2796 0.0462 -0.9450 + 79LEU HD2312638 4.338 8.124 5.761 -0.7599 -0.7099 -0.6488 + 79LEU C12639 4.551 7.867 5.473 0.2879 -0.1186 0.3148 + 79LEU O12640 4.486 7.920 5.381 0.0643 -0.3499 -0.1243 + 80LEU N12641 4.666 7.796 5.447 0.0554 -0.0873 0.2462 + 80LEU HN12642 4.718 7.762 5.525 0.9119 -1.7652 -0.9843 + 80LEU CA12643 4.726 7.773 5.322 0.2265 -0.2044 -0.9887 + 80LEU HA12644 4.731 7.871 5.277 -2.2743 -0.6737 -2.4667 + 80LEU CB12645 4.863 7.710 5.347 0.7928 0.2212 0.1824 + 80LEU HB112646 4.905 7.669 5.252 0.0111 0.0820 -0.1096 + 80LEU HB212647 4.839 7.621 5.408 1.2447 0.1766 0.2940 + 80LEU CG12648 4.961 7.797 5.419 -0.2163 -0.4217 0.3812 + 80LEU HG12649 4.925 7.870 5.495 0.7095 0.4141 0.0391 + 80LEU CD112650 5.081 7.712 5.479 -0.5167 0.1254 -0.5309 + 80LEU HD1112651 5.133 7.654 5.399 -0.0628 1.1976 -1.0373 + 80LEU HD1212652 5.059 7.642 5.562 0.2269 2.8103 2.1222 + 80LEU HD1312653 5.158 7.780 5.522 0.4347 -1.7006 0.8340 + 80LEU CD212654 5.013 7.886 5.304 0.4951 0.2562 -0.0020 + 80LEU HD2112655 4.928 7.944 5.262 -0.8922 -0.9261 1.0716 + 80LEU HD2212656 5.066 7.828 5.225 -0.5936 -0.0973 -0.4902 + 80LEU HD2312657 5.085 7.961 5.342 -0.4265 -0.5561 3.7897 + 80LEU C12658 4.633 7.700 5.231 -0.2924 0.2272 0.1773 + 80LEU O12659 4.620 7.738 5.115 -0.4740 -0.5120 0.3650 + 81LEU N12660 4.557 7.596 5.269 -0.0617 -0.0208 0.0426 + 81LEU HN12661 4.563 7.558 5.361 -0.1597 2.1089 0.9896 + 81LEU CA12662 4.460 7.524 5.190 -0.5993 0.2560 0.3338 + 81LEU HA12663 4.510 7.497 5.098 -0.2717 -0.3140 0.6710 + 81LEU CB12664 4.424 7.391 5.262 0.0714 -0.2168 0.1159 + 81LEU HB112665 4.344 7.340 5.204 0.8920 -4.2247 2.1583 + 81LEU HB212666 4.395 7.402 5.369 2.0396 -2.1962 0.9428 + 81LEU CG12667 4.537 7.286 5.248 0.2444 -0.1176 -0.5208 + 81LEU HG12668 4.625 7.329 5.300 -0.3943 -0.8709 1.2656 + 81LEU CD112669 4.507 7.158 5.337 -0.2725 -0.0255 -0.2972 + 81LEU HD1112670 4.418 7.101 5.303 -0.7440 -0.7340 1.9233 + 81LEU HD1212671 4.479 7.207 5.433 -1.4315 2.9963 -2.0152 + 81LEU HD1312672 4.601 7.100 5.345 1.5969 2.8436 0.3241 + 81LEU CD212673 4.562 7.246 5.106 0.4638 -0.1590 0.2229 + 81LEU HD2112674 4.648 7.176 5.110 -0.7369 -1.6459 3.0265 + 81LEU HD2212675 4.584 7.329 5.036 0.8148 -1.6752 -1.5326 + 81LEU HD2312676 4.468 7.199 5.069 0.7484 0.3494 -1.2291 + 81LEU C12677 4.332 7.606 5.156 0.2261 -0.1106 -0.0360 + 81LEU O12678 4.265 7.592 5.053 -0.5779 0.3888 -0.8066 + 82ALA N12679 4.276 7.692 5.249 -1.2429 0.4547 1.0453 + 82ALA HN12680 4.304 7.699 5.345 -2.4827 -1.4047 1.5883 + 82ALA CA12681 4.161 7.769 5.213 -0.6664 0.1745 -0.3025 + 82ALA HA12682 4.091 7.707 5.159 0.9564 0.1242 -2.5336 + 82ALA CB12683 4.100 7.824 5.346 -0.1820 -0.5188 0.7589 + 82ALA HB112684 4.172 7.894 5.393 0.5534 -0.9121 0.2516 + 82ALA HB212685 4.096 7.737 5.415 0.0665 -0.2983 1.0551 + 82ALA HB312686 3.999 7.867 5.328 -1.3576 -2.9905 1.0700 + 82ALA C12687 4.181 7.885 5.128 -0.8794 -0.6811 -0.1986 + 82ALA O12688 4.100 7.931 5.049 -0.1952 0.5475 0.2900 + 83THR N12689 4.300 7.946 5.134 0.1553 0.6333 -0.4777 + 83THR HN12690 4.374 7.915 5.193 -0.8497 1.6851 1.4314 + 83THR CA12691 4.337 8.063 5.052 0.6860 0.4971 0.5012 + 83THR HA12692 4.251 8.127 5.036 0.0573 -0.4707 -0.1096 + 83THR CB12693 4.431 8.151 5.120 -0.2414 0.4508 0.2359 + 83THR HB12694 4.455 8.240 5.057 -1.2704 -0.1284 -1.0064 + 83THR OG112695 4.558 8.082 5.153 -0.1746 -0.1750 0.2342 + 83THR HG112696 4.539 8.032 5.233 -0.5891 -0.8278 -0.2597 + 83THR CG212697 4.376 8.200 5.252 -0.0727 -0.9409 -0.1114 + 83THR HG2112698 4.291 8.266 5.227 0.7534 0.4045 0.5562 + 83THR HG2212699 4.450 8.264 5.305 0.1991 -0.4178 -1.1119 + 83THR HG2312700 4.340 8.120 5.321 2.8004 -1.8778 0.4596 + 83THR C12701 4.383 8.024 4.917 -0.0377 0.0222 0.0243 + 83THR O12702 4.415 8.113 4.833 0.1257 0.0731 0.0086 + 84PHE N12703 4.422 7.894 4.897 -0.1474 0.4520 0.0755 + 84PHE HN12704 4.396 7.825 4.964 0.0679 -0.6003 -0.8961 + 84PHE CA12705 4.467 7.839 4.770 -0.2869 0.3257 -0.5343 + 84PHE HA12706 4.561 7.885 4.745 1.2724 -1.3279 1.8673 + 84PHE CB12707 4.521 7.693 4.781 -0.4464 0.0184 -0.3625 + 84PHE HB112708 4.444 7.643 4.844 -2.3755 2.1782 -0.8701 + 84PHE HB212709 4.616 7.683 4.838 -0.6607 -1.3316 -0.2145 + 84PHE CG12710 4.537 7.626 4.648 -0.2900 -0.2725 0.2148 + 84PHE CD112711 4.654 7.669 4.575 -0.1478 0.0097 0.2515 + 84PHE HD112712 4.724 7.741 4.616 -1.6939 2.4186 -1.0938 + 84PHE CE112713 4.681 7.616 4.452 -0.4172 -0.7385 0.0200 + 84PHE HE112714 4.769 7.641 4.395 -0.9804 -0.6978 -0.8485 + 84PHE CZ12715 4.597 7.513 4.401 -0.1892 0.4105 0.1996 + 84PHE HZ12716 4.624 7.467 4.307 1.8870 -1.4244 1.5915 + 84PHE CD212717 4.457 7.527 4.596 -0.0613 0.0066 1.2754 + 84PHE HD212718 4.365 7.497 4.645 -0.6139 -0.5436 -0.0732 + 84PHE CE212719 4.484 7.476 4.473 -0.4625 0.1318 -0.2888 + 84PHE HE212720 4.427 7.397 4.427 0.8785 -1.2226 0.3046 + 84PHE C12721 4.383 7.874 4.646 -0.3690 -0.3009 -0.8380 + 84PHE O12722 4.432 7.934 4.548 0.2693 0.0999 0.5444 + 85PRO N12723 4.248 7.863 4.650 -0.6210 0.2569 -0.4145 + 85PRO CD12724 4.173 7.753 4.725 0.0102 -0.2882 0.8616 + 85PRO HD112725 4.210 7.758 4.829 2.6073 -0.7094 0.0411 + 85PRO HD212726 4.213 7.653 4.697 1.7760 1.4796 -3.9667 + 85PRO CA12727 4.164 7.907 4.535 -0.0542 0.8562 0.6609 + 85PRO HA12728 4.203 7.872 4.441 -3.2526 0.0841 -0.5325 + 85PRO CB12729 4.018 7.844 4.563 -0.5679 0.3472 -0.0273 + 85PRO HB112730 4.001 7.775 4.477 2.3447 1.5704 -1.7140 + 85PRO HB212731 3.935 7.918 4.572 -0.3622 0.5673 0.0495 + 85PRO CG12732 4.026 7.774 4.704 -0.4944 0.1758 0.1126 + 85PRO HG112733 3.994 7.848 4.780 -0.9647 -0.1416 0.2273 + 85PRO HG212734 3.962 7.683 4.703 0.9686 -0.9252 1.3842 + 85PRO C12735 4.150 8.060 4.513 0.6254 0.3406 0.0079 + 85PRO O12736 4.088 8.095 4.413 -0.2802 0.3966 -0.4160 + 86ILE N12737 4.201 8.146 4.604 0.0737 -0.2597 0.3037 + 86ILE HN12738 4.251 8.121 4.686 0.7866 -0.2907 -0.1359 + 86ILE CA12739 4.207 8.293 4.582 -0.1490 -0.1439 0.3487 + 86ILE HA12740 4.153 8.318 4.491 2.7418 2.4559 -0.8438 + 86ILE CB12741 4.137 8.373 4.690 -0.8355 -0.2244 -0.4154 + 86ILE HB12742 4.039 8.325 4.708 -1.2783 1.1727 1.1139 + 86ILE CG212743 4.213 8.346 4.818 0.3650 -0.3808 -0.0945 + 86ILE HG2112744 4.178 8.424 4.889 0.9053 -0.0377 -0.1940 + 86ILE HG2212745 4.322 8.368 4.813 0.1199 1.1385 0.5592 + 86ILE HG2312746 4.199 8.243 4.857 -0.8019 -0.5512 -0.9160 + 86ILE CG112747 4.117 8.521 4.647 -1.0674 -0.2293 -0.4022 + 86ILE HG1112748 4.100 8.528 4.538 -0.4995 -0.1900 -0.4932 + 86ILE HG1212749 4.212 8.578 4.654 -1.1706 -0.2428 2.1712 + 86ILE CD12750 4.011 8.602 4.730 0.2128 -0.3053 -0.4463 + 86ILE HD112751 3.910 8.569 4.699 -0.5225 1.5158 -0.1144 + 86ILE HD212752 4.024 8.706 4.692 1.6306 -0.2210 0.1877 + 86ILE HD312753 4.018 8.613 4.841 1.2206 -0.1508 -0.5162 + 86ILE C12754 4.349 8.340 4.556 1.2193 0.1368 -0.7676 + 86ILE O12755 4.372 8.445 4.503 0.5165 0.1591 0.4955 + 87SER N12756 4.449 8.261 4.593 -0.1597 0.1324 0.0536 + 87SER HN12757 4.434 8.182 4.652 -1.3236 1.6729 1.9567 + 87SER CA12758 4.589 8.289 4.584 1.0254 -0.0662 -0.3320 + 87SER HA12759 4.624 8.192 4.617 2.2002 0.8843 1.3902 + 87SER CB12760 4.655 8.308 4.446 -0.2288 0.0389 -0.2416 + 87SER HB112761 4.762 8.335 4.458 -1.0821 3.1391 1.2865 + 87SER HB212762 4.613 8.401 4.401 2.3626 1.8311 0.7932 + 87SER OG12763 4.628 8.192 4.373 -0.1163 0.1273 0.6681 + 87SER HG112764 4.692 8.127 4.405 0.2342 -0.4070 -1.0223 + 87SER C12765 4.645 8.377 4.689 -0.6515 -0.1805 -0.2336 + 87SER O12766 4.744 8.446 4.661 0.2853 -0.7563 0.6779 + 88GLY N12767 4.587 8.379 4.812 0.2109 -0.3563 -0.2084 + 88GLY HN12768 4.505 8.322 4.821 0.2876 -0.3909 0.2954 + 88GLY CA12769 4.625 8.449 4.933 0.9658 -0.5048 -0.2014 + 88GLY HA112770 4.530 8.472 4.979 0.4273 -2.4882 -0.2208 + 88GLY HA212771 4.682 8.536 4.905 2.4006 -1.4626 -0.3754 + 88GLY C12772 4.706 8.360 5.020 -0.6386 -0.7332 1.4973 + 88GLY O12773 4.772 8.267 4.981 0.7291 -0.0388 0.3810 + 89GLY N12774 4.702 8.380 5.155 0.2012 0.6947 0.0011 + 89GLY HN12775 4.655 8.459 5.194 0.0769 0.0565 1.1627 + 89GLY CA12776 4.762 8.284 5.249 0.5045 0.5266 0.2736 + 89GLY HA112777 4.781 8.191 5.198 -3.4215 1.0069 -2.5425 + 89GLY HA212778 4.703 8.280 5.339 0.4419 0.0500 0.2108 + 89GLY C12779 4.892 8.325 5.304 0.2254 -0.0632 0.7069 + 89GLY O12780 4.988 8.248 5.314 0.1358 -0.5824 0.7495 + 90HSD N12781 4.905 8.455 5.335 -0.0206 0.7443 -0.0710 + 90HSD HN12782 4.822 8.508 5.349 -1.1982 -0.9408 -0.3262 + 90HSD CA12783 5.039 8.512 5.363 0.3615 -0.0811 0.3928 + 90HSD HA12784 5.112 8.456 5.306 0.2106 -0.9261 1.0039 + 90HSD CB12785 5.055 8.654 5.300 0.6747 0.2681 0.6412 + 90HSD HB112786 5.159 8.689 5.310 0.3453 0.8828 2.1004 + 90HSD HB212787 4.991 8.727 5.353 0.0599 1.3087 -1.4214 + 90HSD ND112788 5.105 8.571 5.072 -0.1579 -0.0736 -0.8807 + 90HSD HD112789 5.189 8.523 5.097 -0.2334 -0.4659 -1.3646 + 90HSD CG12790 5.022 8.635 5.151 0.3197 -0.9693 0.5252 + 90HSD CE112791 5.055 8.577 4.944 0.0672 -0.1322 0.0945 + 90HSD HE112792 5.097 8.541 4.850 -3.1254 -0.0021 -1.4928 + 90HSD NE212793 4.939 8.644 4.942 -0.0606 0.3073 0.2075 + 90HSD CD212794 4.921 8.688 5.073 -0.2451 -0.4471 0.0724 + 90HSD HD212795 4.828 8.740 5.094 -0.9241 -1.8735 0.7101 + 90HSD C12796 5.069 8.523 5.514 0.0517 0.3940 0.0053 + 90HSD O12797 5.181 8.539 5.561 -0.3824 0.3849 0.2624 + 91ILE N12798 4.969 8.506 5.600 -0.2449 -0.3140 0.1121 + 91ILE HN12799 4.877 8.525 5.566 -1.2494 -1.2214 2.1529 + 91ILE CA12800 4.990 8.474 5.739 -0.4373 -0.1816 0.2894 + 91ILE HA12801 4.891 8.458 5.778 0.1902 -2.9211 0.9724 + 91ILE CB12802 5.073 8.346 5.771 -0.6252 -0.1941 -0.4370 + 91ILE HB12803 5.181 8.360 5.749 -0.2340 -2.2752 -0.0678 + 91ILE CG212804 5.037 8.301 5.923 0.7302 0.1244 -0.2994 + 91ILE HG2112805 5.078 8.384 5.985 -1.7327 1.3172 -0.1623 + 91ILE HG2212806 5.078 8.204 5.957 -0.6531 -0.9150 -1.4884 + 91ILE HG2312807 4.927 8.296 5.940 1.0330 0.0041 1.9447 + 91ILE CG112808 5.036 8.231 5.674 -0.1730 -0.0536 -0.4305 + 91ILE HG1112809 5.020 8.272 5.572 -3.5643 1.3849 0.5431 + 91ILE HG1212810 4.934 8.188 5.686 0.2087 -0.7096 0.5819 + 91ILE CD12811 5.147 8.121 5.685 -0.1885 0.5234 -0.5109 + 91ILE HD112812 5.246 8.171 5.680 -0.6646 1.4646 -0.7739 + 91ILE HD212813 5.138 8.044 5.606 0.5275 0.2981 -0.3764 + 91ILE HD312814 5.146 8.076 5.787 -1.7861 1.0928 -0.2277 + 91ILE C12815 5.038 8.584 5.827 -0.8193 -0.1606 0.5311 + 91ILE O12816 4.968 8.633 5.916 0.0733 0.1403 -0.0864 + 92ASN N12817 5.164 8.631 5.808 0.0766 -0.9314 -0.3828 + 92ASN HN12818 5.207 8.592 5.727 -0.9965 -2.7000 -0.1482 + 92ASN CA12819 5.234 8.719 5.894 -0.2810 -0.5384 -0.6786 + 92ASN HA12820 5.166 8.792 5.935 1.7799 -0.9596 4.0150 + 92ASN CB12821 5.283 8.634 6.015 0.0187 0.1013 0.4709 + 92ASN HB112822 5.196 8.582 6.060 -0.4852 1.9839 1.8209 + 92ASN HB212823 5.325 8.700 6.094 -1.5821 1.1715 0.4611 + 92ASN CG12824 5.389 8.528 5.991 0.1016 -0.6439 0.6867 + 92ASN OD112825 5.467 8.548 5.898 -0.3338 0.2185 0.0254 + 92ASN ND212826 5.382 8.412 6.056 -0.3588 -0.3518 -0.3921 + 92ASN HD2112827 5.318 8.399 6.131 0.7076 0.4019 0.6765 + 92ASN HD2212828 5.432 8.337 6.011 0.1585 0.7491 -1.7027 + 92ASN C12829 5.352 8.790 5.815 -0.1598 0.2396 -0.2376 + 92ASN O12830 5.386 8.745 5.705 -0.6566 -0.2443 0.1821 + 93PRO N12831 5.417 8.895 5.861 0.5207 0.0567 -0.1662 + 93PRO CD12832 5.354 8.977 5.967 -0.5352 0.4863 -0.1393 + 93PRO HD112833 5.363 8.939 6.071 0.8995 0.4671 -0.2563 + 93PRO HD212834 5.243 8.977 5.954 -0.9198 2.9386 2.1460 + 93PRO CA12835 5.525 8.969 5.795 0.3668 0.3145 0.6213 + 93PRO HA12836 5.483 9.019 5.708 -1.6259 -1.6794 0.3596 + 93PRO CB12837 5.558 9.084 5.889 -0.6781 0.5975 0.1698 + 93PRO HB112838 5.593 9.173 5.831 -0.2821 1.0205 1.0418 + 93PRO HB212839 5.628 9.050 5.968 1.4429 1.0481 -1.4005 + 93PRO CG12840 5.427 9.111 5.958 -0.8568 -0.1046 0.6886 + 93PRO HG112841 5.435 9.165 6.054 -1.3915 1.4943 -0.1249 + 93PRO HG212842 5.373 9.182 5.891 0.1134 -0.3482 -0.3745 + 93PRO C12843 5.632 8.890 5.744 -0.3945 -0.1885 -0.1262 + 93PRO O12844 5.682 8.919 5.634 -0.0556 -0.4054 -0.5051 + 94ILE N12845 5.685 8.781 5.808 0.1949 0.7488 0.5819 + 94ILE HN12846 5.640 8.750 5.891 0.0396 0.5200 0.4101 + 94ILE CA12847 5.785 8.689 5.759 -0.1416 0.0396 -0.6372 + 94ILE HA12848 5.877 8.739 5.733 0.7223 -1.6689 -1.0044 + 94ILE CB12849 5.804 8.586 5.875 -0.1508 0.0690 0.4046 + 94ILE HB12850 5.716 8.530 5.914 0.5666 -2.1586 -0.9950 + 94ILE CG212851 5.894 8.467 5.832 -0.0947 0.2243 -0.0273 + 94ILE HG2112852 5.992 8.510 5.802 -0.7021 2.4957 1.0575 + 94ILE HG2212853 5.852 8.418 5.741 -1.5081 0.7235 0.3381 + 94ILE HG2312854 5.907 8.397 5.918 -0.6163 2.1351 1.6715 + 94ILE CG112855 5.858 8.656 5.996 0.0692 -0.3838 -0.4457 + 94ILE HG1112856 5.913 8.750 5.972 1.0704 -0.8984 -0.2119 + 94ILE HG1212857 5.941 8.591 6.029 -1.5973 -2.3322 0.1263 + 94ILE CD12858 5.765 8.670 6.115 -0.2451 -0.6042 0.9190 + 94ILE HD112859 5.758 8.577 6.175 -0.4030 0.9213 3.3786 + 94ILE HD212860 5.664 8.715 6.103 -1.0921 -1.6647 3.5264 + 94ILE HD312861 5.818 8.740 6.183 -0.2902 0.2470 0.0984 + 94ILE C12862 5.748 8.608 5.636 -0.2339 0.5791 -0.3122 + 94ILE O12863 5.819 8.597 5.538 -0.8547 0.7691 0.0309 + 95ILE N12864 5.626 8.547 5.632 0.2438 -0.0543 -0.1890 + 95ILE HN12865 5.561 8.562 5.706 -0.8991 -0.0781 -1.1496 + 95ILE CA12866 5.578 8.461 5.527 -0.3380 -0.1258 0.1938 + 95ILE HA12867 5.659 8.407 5.480 -0.5775 0.1345 -0.5348 + 95ILE CB12868 5.475 8.358 5.574 -1.0222 0.0468 -0.0382 + 95ILE HB12869 5.407 8.411 5.645 0.5631 -0.7777 2.2298 + 95ILE CG212870 5.393 8.294 5.461 0.1352 -0.4218 0.1398 + 95ILE HG2112871 5.322 8.364 5.413 0.9878 0.0954 -0.3895 + 95ILE HG2212872 5.332 8.208 5.497 -2.0677 0.7878 -0.5207 + 95ILE HG2312873 5.469 8.259 5.388 -1.2896 -1.8178 -0.7567 + 95ILE CG112874 5.549 8.252 5.658 0.2353 -0.4996 0.7701 + 95ILE HG1112875 5.468 8.195 5.709 -1.9156 -0.0396 -1.9194 + 95ILE HG1212876 5.592 8.305 5.745 0.2607 -1.7044 1.5162 + 95ILE CD12877 5.654 8.162 5.594 -0.4965 0.3706 -0.3520 + 95ILE HD112878 5.604 8.080 5.537 -0.4712 -0.4462 0.7691 + 95ILE HD212879 5.732 8.121 5.661 0.9728 -2.4945 -3.5042 + 95ILE HD312880 5.709 8.222 5.518 1.1914 -0.4091 0.2291 + 95ILE C12881 5.514 8.541 5.416 -0.1792 -0.1801 -0.0938 + 95ILE O12882 5.525 8.498 5.300 0.5064 0.3130 0.3649 + 96THR N12883 5.468 8.662 5.446 1.0118 -0.1493 -0.6530 + 96THR HN12884 5.449 8.677 5.543 2.2951 -2.0935 -0.0491 + 96THR CA12885 5.438 8.772 5.357 0.0799 -0.9790 -0.2392 + 96THR HA12886 5.370 8.733 5.283 0.2030 -0.8212 -0.4393 + 96THR CB12887 5.364 8.895 5.415 0.1497 0.6839 -0.8103 + 96THR HB12888 5.434 8.950 5.481 -2.4609 1.0981 1.7793 + 96THR OG112889 5.258 8.856 5.498 0.0268 -0.2234 0.1263 + 96THR HG112890 5.295 8.804 5.570 -0.7698 -1.1518 -0.1044 + 96THR CG212891 5.306 8.988 5.302 -0.4215 0.1445 -0.4003 + 96THR HG2112892 5.254 9.071 5.353 0.3416 0.9583 -0.9222 + 96THR HG2212893 5.233 8.930 5.241 -0.9736 0.9980 -0.5660 + 96THR HG2312894 5.391 9.029 5.243 2.6249 -0.8951 2.9113 + 96THR C12895 5.553 8.832 5.282 -0.4217 0.2890 0.2265 + 96THR O12896 5.555 8.852 5.162 0.7660 -0.4004 0.6140 + 97PHE N12897 5.661 8.859 5.360 0.2053 0.4636 0.2926 + 97PHE HN12898 5.654 8.851 5.459 0.7505 1.4205 0.4223 + 97PHE CA12899 5.790 8.886 5.294 0.2538 -0.1268 -0.1022 + 97PHE HA12900 5.769 8.970 5.229 0.4471 -0.5117 -0.6628 + 97PHE CB12901 5.898 8.921 5.400 -0.3014 0.2364 -0.3600 + 97PHE HB112902 5.892 8.842 5.478 -2.0343 1.8999 1.2863 + 97PHE HB212903 5.882 9.011 5.463 3.4315 0.1363 0.9798 + 97PHE CG12904 6.038 8.938 5.342 -0.3471 0.3028 -0.3218 + 97PHE CD112905 6.072 9.062 5.286 0.6513 0.2489 0.3830 + 97PHE HD112906 5.999 9.141 5.274 0.0467 -0.6751 -3.0997 + 97PHE CE112907 6.202 9.079 5.230 -0.3242 0.4006 0.2200 + 97PHE HE112908 6.229 9.171 5.181 -0.3475 0.1744 -0.2229 + 97PHE CZ12909 6.293 8.973 5.241 -0.3579 0.3162 -0.1882 + 97PHE HZ12910 6.393 8.987 5.203 -0.0562 -0.0960 0.4427 + 97PHE CD212911 6.129 8.834 5.361 0.0537 0.1264 -0.1362 + 97PHE HD212912 6.093 8.740 5.400 -0.2685 -1.7164 -4.2991 + 97PHE CE212913 6.259 8.855 5.311 0.1732 0.2558 -0.4289 + 97PHE HE212914 6.326 8.770 5.321 0.2518 0.2436 -1.0506 + 97PHE C12915 5.836 8.779 5.192 0.2061 0.1425 -0.0040 + 97PHE O12916 5.873 8.811 5.074 -0.4445 0.1549 0.0592 + 98ALA N12917 5.821 8.654 5.232 0.1287 0.4639 0.3379 + 98ALA HN12918 5.780 8.636 5.321 -0.2695 -1.3459 -0.1841 + 98ALA CA12919 5.862 8.551 5.140 -0.1788 1.1182 -0.3301 + 98ALA HA12920 5.965 8.561 5.112 -0.3896 0.5361 -1.3596 + 98ALA CB12921 5.851 8.415 5.212 0.2061 0.7498 0.3760 + 98ALA HB112922 5.754 8.360 5.219 0.7139 -0.0658 1.1337 + 98ALA HB212923 5.892 8.414 5.315 -3.8173 -0.1506 2.1569 + 98ALA HB312924 5.917 8.352 5.148 -0.1444 0.4531 0.2963 + 98ALA C12925 5.791 8.544 5.000 -0.5520 -0.0302 -0.1182 + 98ALA O12926 5.848 8.523 4.892 -0.4255 -0.1005 -0.1779 + 99ALA N12927 5.665 8.571 4.990 0.1003 0.4574 0.1630 + 99ALA HN12928 5.612 8.577 5.074 0.8903 0.6014 0.6589 + 99ALA CA12929 5.585 8.596 4.869 0.1321 -0.8447 -0.4150 + 99ALA HA12930 5.596 8.506 4.810 -0.6505 -1.9968 1.1195 + 99ALA CB12931 5.450 8.631 4.899 0.2381 0.0368 0.1103 + 99ALA HB112932 5.436 8.736 4.934 -0.4926 -0.7683 2.4026 + 99ALA HB212933 5.407 8.560 4.973 3.5172 -1.8749 0.3930 + 99ALA HB312934 5.389 8.626 4.807 0.3909 -0.9857 0.0523 + 99ALA C12935 5.642 8.709 4.779 -0.4596 -0.0984 -0.2094 + 99ALA O12936 5.661 8.695 4.658 0.6413 -0.2627 0.0051 + 100PHE N12937 5.681 8.831 4.839 -0.6334 -0.3084 -0.2502 + 100PHE HN12938 5.677 8.849 4.937 -0.8361 2.0545 -0.6492 + 100PHE CA12939 5.746 8.939 4.776 -0.2203 0.4087 -0.6854 + 100PHE HA12940 5.680 8.962 4.693 -0.8849 -4.6871 -1.9200 + 100PHE CB12941 5.749 9.061 4.863 -0.1808 0.0476 0.2366 + 100PHE HB112942 5.802 9.036 4.958 -0.6896 0.9946 0.7977 + 100PHE HB212943 5.651 9.095 4.905 0.0327 -0.7633 1.4526 + 100PHE CG12944 5.807 9.185 4.807 0.2998 0.9670 0.1231 + 100PHE CD112945 5.758 9.247 4.690 -0.7391 0.6038 0.2066 + 100PHE HD112946 5.682 9.204 4.627 0.7164 -1.0244 -0.5171 + 100PHE CE112947 5.835 9.350 4.630 -0.2448 -0.6239 0.2180 + 100PHE HE112948 5.792 9.390 4.540 -3.6157 -1.1311 1.4451 + 100PHE CZ12949 5.933 9.416 4.704 -0.6401 -0.0166 -0.3422 + 100PHE HZ12950 5.975 9.507 4.663 0.0569 -0.0110 0.3677 + 100PHE CD212951 5.902 9.257 4.879 -0.8617 0.6290 0.4318 + 100PHE HD212952 5.921 9.223 4.980 0.2778 -3.3219 -0.9152 + 100PHE CE212953 5.970 9.370 4.830 -0.0329 0.2220 0.0089 + 100PHE HE212954 6.049 9.412 4.890 1.1100 -0.8159 -0.7104 + 100PHE C12955 5.885 8.905 4.719 0.3119 0.0592 0.2995 + 100PHE O12956 5.919 8.939 4.606 -0.4556 -0.2232 0.2006 + 101LEU N12957 5.959 8.828 4.796 -0.8214 -0.0260 -0.4855 + 101LEU HN12958 5.924 8.810 4.887 -1.6107 2.5251 -0.2186 + 101LEU CA12959 6.091 8.770 4.758 0.0991 -0.1102 0.4895 + 101LEU HA12960 6.155 8.850 4.724 0.8016 -1.3231 -1.1613 + 101LEU CB12961 6.152 8.703 4.883 0.7503 0.4995 -0.4352 + 101LEU HB112962 6.096 8.608 4.901 -1.9703 2.1867 0.6240 + 101LEU HB212963 6.137 8.771 4.969 -1.9971 0.5905 -0.9127 + 101LEU CG12964 6.307 8.679 4.893 -0.9431 -0.5418 -0.3341 + 101LEU HG12965 6.342 8.609 4.814 1.6811 -1.3744 1.4495 + 101LEU CD112966 6.389 8.807 4.854 0.3122 0.2021 0.2953 + 101LEU HD1112967 6.495 8.776 4.845 -0.3392 -1.8280 -1.1123 + 101LEU HD1212968 6.381 8.874 4.942 -0.4802 1.2418 -0.5505 + 101LEU HD1312969 6.347 8.852 4.761 -0.6740 -0.9945 0.1356 + 101LEU CD212970 6.347 8.622 5.029 -0.2417 -0.3747 -0.6801 + 101LEU HD2112971 6.334 8.698 5.108 1.5234 -1.9511 1.2524 + 101LEU HD2212972 6.452 8.591 5.047 -0.2920 -0.7975 -1.0778 + 101LEU HD2312973 6.280 8.535 5.046 -1.0583 0.6988 2.2562 + 101LEU C12974 6.082 8.679 4.641 -0.1144 0.1056 -0.2106 + 101LEU O12975 6.161 8.674 4.550 0.5039 -0.9847 -0.8837 + 102THR N12976 5.979 8.593 4.637 0.0568 0.0613 0.5108 + 102THR HN12977 5.909 8.592 4.708 -1.6272 -1.0758 -1.0858 + 102THR CA12978 5.961 8.493 4.533 -0.8665 -1.0195 -0.1799 + 102THR HA12979 6.059 8.473 4.492 0.1016 0.6467 1.2036 + 102THR CB12980 5.893 8.375 4.588 0.1433 0.3971 0.6020 + 102THR HB12981 5.853 8.303 4.513 1.1873 -0.2176 0.6181 + 102THR OG112982 5.773 8.394 4.664 0.4871 -0.2394 -0.3794 + 102THR HG112983 5.797 8.454 4.735 -2.5239 -0.7192 1.2030 + 102THR CG212984 5.991 8.293 4.664 -0.3034 0.2239 -0.7261 + 102THR HG2112985 5.964 8.190 4.696 0.3279 -0.7250 -3.0349 + 102THR HG2212986 6.033 8.338 4.756 0.9551 0.2800 -1.2970 + 102THR HG2312987 6.086 8.279 4.608 0.3682 -0.0827 0.4528 + 102THR C12988 5.881 8.539 4.409 -0.4928 -0.1377 0.0232 + 102THR O12989 5.869 8.461 4.315 -0.0779 -0.5477 -0.4533 + 103GLY N12990 5.839 8.668 4.415 0.0318 -0.2791 -0.4537 + 103GLY HN12991 5.846 8.733 4.491 3.0866 0.3253 -1.1144 + 103GLY CA12992 5.791 8.722 4.295 -0.0342 0.2883 -0.2745 + 103GLY HA112993 5.837 8.686 4.204 -3.5324 0.5176 -2.3511 + 103GLY HA212994 5.809 8.827 4.311 0.7023 -0.0846 1.5674 + 103GLY C12995 5.643 8.710 4.271 0.0398 0.3592 -0.5022 + 103GLY O12996 5.589 8.725 4.162 0.9150 1.1225 0.6703 + 104LEU N12997 5.566 8.690 4.380 0.0665 0.7485 0.4000 + 104LEU HN12998 5.612 8.678 4.467 1.4556 3.5575 0.1598 + 104LEU CA12999 5.431 8.634 4.367 -0.5709 -0.0200 -0.1012 + 104LEU HA13000 5.418 8.597 4.266 -0.4780 1.8120 -0.8196 + 104LEU CB13001 5.401 8.526 4.469 -0.1016 -0.1739 -0.1983 + 104LEU HB113002 5.294 8.499 4.460 -1.1320 2.8394 1.4595 + 104LEU HB213003 5.407 8.564 4.573 -2.4925 0.9423 -0.4066 + 104LEU CG13004 5.484 8.396 4.449 -0.1333 -0.2449 -0.6904 + 104LEU HG13005 5.589 8.414 4.480 -1.1783 0.1714 3.1392 + 104LEU CD113006 5.434 8.275 4.537 -0.0027 0.6749 -0.1216 + 104LEU HD1113007 5.335 8.241 4.499 1.0738 -1.0566 -1.5587 + 104LEU HD1213008 5.430 8.303 4.645 0.4148 0.3763 -0.0238 + 104LEU HD1313009 5.510 8.194 4.526 -1.2093 -0.2629 -1.9545 + 104LEU CD213010 5.500 8.346 4.298 -0.0947 -0.0546 0.4943 + 104LEU HD2113011 5.412 8.299 4.249 0.1281 0.9240 -0.8940 + 104LEU HD2213012 5.576 8.265 4.289 0.2473 0.4658 -1.7195 + 104LEU HD2313013 5.527 8.435 4.238 -0.6240 -1.3672 -1.7946 + 104LEU C13014 5.341 8.746 4.394 -0.4152 0.3444 0.4831 + 104LEU O13015 5.223 8.737 4.368 0.4247 0.0617 0.5491 + 105ILE N13016 5.387 8.861 4.455 0.6026 -0.2011 -0.3922 + 105ILE HN13017 5.485 8.878 4.465 0.5726 0.4492 -1.1150 + 105ILE CA13018 5.314 8.980 4.487 0.4726 1.0382 -0.5616 + 105ILE HA13019 5.236 8.987 4.413 0.8807 2.3101 -0.9016 + 105ILE CB13020 5.254 8.970 4.632 0.1890 -0.0092 0.5901 + 105ILE HB13021 5.201 8.872 4.628 -0.4534 0.3760 -1.6298 + 105ILE CG213022 5.372 8.958 4.735 -0.3108 -0.6973 0.4218 + 105ILE HG2113023 5.437 9.048 4.730 -0.5699 -0.5421 -0.2075 + 105ILE HG2213024 5.428 8.864 4.713 1.3422 0.5215 -0.8561 + 105ILE HG2313025 5.335 8.959 4.840 -0.1859 -1.9734 0.4951 + 105ILE CG113026 5.158 9.083 4.673 -0.2712 0.4627 0.1786 + 105ILE HG1113027 5.198 9.185 4.689 -1.7266 1.0138 0.4812 + 105ILE HG1213028 5.105 9.061 4.768 -1.4557 2.1568 -0.0574 + 105ILE CD13029 5.039 9.115 4.575 -0.6908 -0.8691 0.2822 + 105ILE HD113030 5.018 9.026 4.511 -0.1554 -0.0675 -1.0414 + 105ILE HD213031 5.070 9.190 4.499 -0.7532 -1.9848 -0.8825 + 105ILE HD313032 4.952 9.161 4.626 2.2849 3.6104 1.9283 + 105ILE C13033 5.402 9.096 4.464 -0.3022 0.5483 -0.6093 + 105ILE O13034 5.523 9.090 4.444 -0.4241 -0.4397 -0.4810 + 106SER N13035 5.341 9.215 4.469 0.4695 -0.0748 0.0790 + 106SER HN13036 5.244 9.211 4.492 0.2030 -3.6681 -1.1361 + 106SER CA13037 5.396 9.345 4.454 -0.1029 -0.0854 -0.7023 + 106SER HA13038 5.502 9.335 4.437 -0.1137 1.3423 -1.8111 + 106SER CB13039 5.334 9.418 4.337 -0.2671 -0.2376 -0.2456 + 106SER HB113040 5.357 9.365 4.242 -1.4514 -1.9040 0.3529 + 106SER HB213041 5.381 9.519 4.330 2.0190 -1.2955 -1.1256 + 106SER OG13042 5.190 9.420 4.354 0.2846 -0.8431 -0.6116 + 106SER HG113043 5.156 9.347 4.302 1.1429 -1.6948 -0.0180 + 106SER C13044 5.386 9.425 4.584 0.0915 0.1802 -0.3577 + 106SER O13045 5.290 9.418 4.663 -0.3644 -0.3707 -0.3023 + 107LEU N13046 5.487 9.504 4.607 -0.5328 -0.2584 0.4461 + 107LEU HN13047 5.556 9.514 4.536 -1.4793 -1.3588 -0.6828 + 107LEU CA13048 5.505 9.583 4.734 -0.5196 0.3303 0.6738 + 107LEU HA13049 5.532 9.509 4.807 4.7038 -0.2029 -1.3534 + 107LEU CB13050 5.629 9.676 4.715 0.6643 -0.5835 0.0350 + 107LEU HB113051 5.604 9.763 4.651 0.2523 -0.7577 -0.0450 + 107LEU HB213052 5.712 9.615 4.673 1.9318 -0.9161 2.8167 + 107LEU CG13053 5.699 9.723 4.845 0.0309 -0.2190 0.8725 + 107LEU HG13054 5.638 9.808 4.880 1.2643 1.5134 -0.9751 + 107LEU CD113055 5.712 9.619 4.956 -0.5701 -0.1153 0.1246 + 107LEU HD1113056 5.614 9.598 5.004 -1.3411 2.0796 -0.3979 + 107LEU HD1213057 5.787 9.637 5.035 0.7633 -0.3260 -1.0415 + 107LEU HD1313058 5.745 9.525 4.905 0.4598 1.1030 -1.5678 + 107LEU CD213059 5.838 9.788 4.813 0.1060 0.2067 0.2874 + 107LEU HD2113060 5.884 9.835 4.903 -1.4661 1.4295 0.4792 + 107LEU HD2213061 5.829 9.874 4.743 0.1097 -0.3572 -0.4173 + 107LEU HD2313062 5.903 9.712 4.766 -1.7469 0.1062 -2.2625 + 107LEU C13063 5.387 9.664 4.777 0.1144 -0.1469 -0.5246 + 107LEU O13064 5.349 9.658 4.891 -0.7942 -0.2821 -0.2397 + 108SER N13065 5.310 9.737 4.681 0.6140 0.2249 0.1709 + 108SER HN13066 5.330 9.735 4.584 -0.2408 -0.8511 -0.0078 + 108SER CA13067 5.194 9.823 4.715 0.2543 0.8004 -0.7069 + 108SER HA13068 5.232 9.890 4.790 0.5503 -0.1041 -0.0291 + 108SER CB13069 5.140 9.914 4.600 0.3799 -0.4979 -0.3177 + 108SER HB113070 5.233 9.967 4.571 -0.1954 0.7508 0.0566 + 108SER HB213071 5.059 9.984 4.630 0.1080 -0.1986 -1.6657 + 108SER OG13072 5.108 9.853 4.474 -0.0434 -0.1510 -0.6120 + 108SER HG113073 5.191 9.826 4.434 0.0565 -3.5832 1.5181 + 108SER C13074 5.084 9.736 4.783 -0.2391 -0.5648 0.3857 + 108SER O13075 5.037 9.766 4.891 -0.0710 0.2826 0.0515 + 109LYS N13076 5.052 9.619 4.718 0.1735 0.3911 0.2839 + 109LYS HN13077 5.109 9.593 4.640 -0.1139 0.3936 0.0724 + 109LYS CA13078 4.958 9.524 4.770 1.5999 0.6014 0.5253 + 109LYS HA13079 4.876 9.579 4.814 -0.3313 -1.5045 -0.2226 + 109LYS CB13080 4.908 9.429 4.657 -0.9538 -0.8867 0.0962 + 109LYS HB113081 4.826 9.361 4.688 -0.4277 -1.3737 0.4312 + 109LYS HB213082 4.997 9.370 4.629 0.2559 0.9582 -0.0895 + 109LYS CG13083 4.859 9.509 4.533 -0.3100 1.0990 -0.1950 + 109LYS HG113084 4.835 9.436 4.453 0.6403 1.0877 -0.4824 + 109LYS HG213085 4.947 9.560 4.488 0.2644 -0.5783 -1.0847 + 109LYS CD13086 4.743 9.604 4.570 0.4308 -0.4166 0.3371 + 109LYS HD113087 4.786 9.673 4.645 2.9052 -2.1703 0.6719 + 109LYS HD213088 4.661 9.548 4.620 -0.5464 -0.1590 -0.9198 + 109LYS CE13089 4.703 9.696 4.451 -0.2958 0.2037 0.2194 + 109LYS HE113090 4.623 9.756 4.500 1.3114 -0.3059 3.8043 + 109LYS HE213091 4.664 9.625 4.374 0.1081 0.8779 -0.6241 + 109LYS NZ13092 4.813 9.782 4.393 -0.2436 0.9115 -0.8595 + 109LYS HZ113093 4.772 9.847 4.322 0.1809 1.0270 -0.9974 + 109LYS HZ213094 4.902 9.738 4.364 0.8766 1.7161 1.1671 + 109LYS HZ313095 4.838 9.850 4.467 -0.6618 0.9870 -0.7827 + 109LYS C13096 5.005 9.440 4.892 0.0610 -0.0779 0.1541 + 109LYS O13097 4.921 9.398 4.965 -0.0224 0.2658 -0.0051 + 110THR N13098 5.137 9.419 4.917 0.4420 -0.0320 0.0512 + 110THR HN13099 5.193 9.462 4.847 -0.9293 -2.9101 -3.1077 + 110THR CA13100 5.203 9.352 5.026 -0.8893 -0.5488 -0.2567 + 110THR HA13101 5.174 9.249 5.045 2.5361 -1.4791 0.7409 + 110THR CB13102 5.351 9.341 4.998 -0.0566 0.8614 0.1073 + 110THR HB13103 5.401 9.436 4.970 0.3643 0.5514 -0.2110 + 110THR OG113104 5.362 9.248 4.893 0.0448 0.1511 -0.2170 + 110THR HG113105 5.321 9.282 4.813 -1.6314 0.2151 0.6268 + 110THR CG213106 5.430 9.287 5.119 0.1045 0.2592 0.0589 + 110THR HG2113107 5.420 9.349 5.211 2.1504 2.3759 -1.0434 + 110THR HG2213108 5.536 9.264 5.095 1.5562 2.2550 3.8071 + 110THR HG2313109 5.368 9.196 5.137 -0.7418 0.5169 -1.3555 + 110THR C13110 5.185 9.428 5.160 0.1808 0.4344 -0.4752 + 110THR O13111 5.140 9.377 5.261 -0.2366 -0.6051 0.2270 + 111PHE N13112 5.201 9.560 5.154 -0.0379 0.8239 0.6840 + 111PHE HN13113 5.225 9.606 5.069 0.1314 0.8762 0.7580 + 111PHE CA13114 5.171 9.638 5.273 -0.6100 0.1991 -0.0768 + 111PHE HA13115 5.234 9.596 5.350 1.2182 2.2447 -0.3560 + 111PHE CB13116 5.221 9.781 5.248 0.3586 -0.7729 0.0758 + 111PHE HB113117 5.156 9.822 5.168 1.0454 0.3604 0.0733 + 111PHE HB213118 5.328 9.782 5.220 -0.2709 0.2984 -2.5831 + 111PHE CG13119 5.212 9.866 5.375 -0.1969 -0.3171 0.6491 + 111PHE CD113120 5.296 9.834 5.486 0.2546 -0.1406 -0.1079 + 111PHE HD113121 5.363 9.749 5.478 1.5236 0.7908 0.2524 + 111PHE CE113122 5.296 9.915 5.594 0.1988 0.2703 -0.3016 + 111PHE HE113123 5.363 9.886 5.673 0.9709 1.5469 -0.4534 + 111PHE CZ13124 5.211 10.016 5.613 0.7292 -0.1596 0.3144 + 111PHE HZ13125 5.223 10.071 5.705 -0.8024 0.2854 0.2757 + 111PHE CD213126 5.134 9.991 5.377 -0.9291 -0.0426 -0.3983 + 111PHE HD213127 5.074 10.022 5.293 -2.3888 0.2847 0.7228 + 111PHE CE213128 5.127 10.061 5.502 -0.5147 0.8233 -0.4922 + 111PHE HE213129 5.074 10.155 5.508 0.0361 1.0554 1.7730 + 111PHE C13130 5.021 9.629 5.311 -0.5182 0.0894 -0.8132 + 111PHE O13131 4.990 9.607 5.429 0.7627 -0.1501 -0.3750 + 112ILE N13132 4.925 9.627 5.210 0.0028 -0.4785 0.3346 + 112ILE HN13133 4.945 9.646 5.114 1.1840 -3.2953 -0.0797 + 112ILE CA13134 4.785 9.586 5.232 -0.6642 0.1125 -1.0710 + 112ILE HA13135 4.749 9.657 5.305 0.1768 -0.5304 -0.0067 + 112ILE CB13136 4.694 9.602 5.109 -0.2636 -0.6169 -0.1115 + 112ILE HB13137 4.746 9.545 5.029 -2.4842 -0.9127 -1.4265 + 112ILE CG213138 4.555 9.526 5.112 -0.4548 -0.0911 -0.9445 + 112ILE HG2113139 4.496 9.556 5.201 1.0174 -0.4381 0.1887 + 112ILE HG2213140 4.572 9.416 5.111 0.3518 -0.0276 1.3803 + 112ILE HG2313141 4.487 9.560 5.030 -1.2453 -1.5340 -0.9333 + 112ILE CG113142 4.677 9.752 5.071 -0.0040 -0.1739 0.2194 + 112ILE HG1113143 4.770 9.799 5.110 0.8465 -2.5107 1.1806 + 112ILE HG1213144 4.588 9.780 5.131 1.0502 -0.9807 2.2409 + 112ILE CD13145 4.663 9.770 4.921 -0.4994 -0.4517 0.0166 + 112ILE HD113146 4.760 9.777 4.869 -0.5016 0.1364 0.0915 + 112ILE HD213147 4.606 9.860 4.890 -1.1653 -1.2783 -1.2587 + 112ILE HD313148 4.606 9.682 4.882 1.0172 -1.2853 -0.3779 + 112ILE C13149 4.760 9.450 5.303 0.2876 -1.0939 0.1533 + 112ILE O13150 4.686 9.451 5.396 0.5451 -0.5080 -0.5072 + 113TYR N13151 4.825 9.339 5.267 -0.8346 -0.8548 0.3000 + 113TYR HN13152 4.878 9.337 5.183 2.0951 -1.2230 2.0143 + 113TYR CA13153 4.824 9.221 5.343 0.2805 -0.5880 -0.0932 + 113TYR HA13154 4.721 9.193 5.359 0.4894 -0.7892 0.9866 + 113TYR CB13155 4.904 9.108 5.272 -0.8142 -0.3987 -0.1883 + 113TYR HB113156 4.907 9.013 5.330 0.4389 -0.3273 -0.1120 + 113TYR HB213157 5.011 9.134 5.253 -0.6436 0.0296 1.2387 + 113TYR CG13158 4.846 9.068 5.142 -0.4912 -0.0623 0.0981 + 113TYR CD113159 4.927 9.038 5.030 -0.5367 -0.3578 -0.3229 + 113TYR HD113160 5.033 9.049 5.045 -0.3074 0.0568 -1.9973 + 113TYR CE113161 4.876 8.990 4.908 -0.5791 0.0722 -0.6793 + 113TYR HE113162 4.950 8.941 4.846 -0.1469 -0.5416 0.2999 + 113TYR CZ13163 4.738 8.982 4.891 -0.3442 0.5193 -0.4735 + 113TYR OH13164 4.680 8.939 4.765 0.1379 -0.3991 0.2935 + 113TYR HH13165 4.735 8.878 4.716 -1.0321 -0.2167 -1.2934 + 113TYR CD213166 4.711 9.069 5.111 0.6764 0.0006 0.1726 + 113TYR HD213167 4.642 9.106 5.185 -0.9743 1.1174 -1.8171 + 113TYR CE213168 4.651 9.021 4.989 0.2181 0.7402 -0.1334 + 113TYR HE213169 4.544 9.018 4.976 0.0240 3.6105 0.1189 + 113TYR C13170 4.877 9.227 5.491 0.5503 0.1050 -0.9737 + 113TYR O13171 4.817 9.176 5.585 -0.1761 -0.2990 0.2375 + 114ILE N13172 4.992 9.293 5.511 0.4020 -0.3396 -0.1522 + 114ILE HN13173 5.037 9.334 5.432 1.5000 -0.8598 0.1934 + 114ILE CA13174 5.050 9.333 5.638 0.3170 0.1236 0.1100 + 114ILE HA13175 5.061 9.240 5.691 -1.6239 -1.3943 -1.9652 + 114ILE CB13176 5.195 9.389 5.629 0.1582 -0.5500 -0.5703 + 114ILE HB13177 5.208 9.452 5.539 0.2609 1.0967 0.5451 + 114ILE CG213178 5.223 9.471 5.752 0.4658 -0.0528 -1.3591 + 114ILE HG2113179 5.153 9.557 5.757 0.1987 -0.3057 -0.5509 + 114ILE HG2213180 5.329 9.500 5.760 0.3142 -0.0456 1.2265 + 114ILE HG2313181 5.208 9.404 5.840 0.6633 0.8247 -0.6494 + 114ILE CG113182 5.284 9.261 5.608 0.2335 -0.0167 -0.3842 + 114ILE HG1113183 5.240 9.194 5.531 0.5594 -1.6905 0.8290 + 114ILE HG1213184 5.271 9.198 5.698 -1.4389 1.5137 0.5109 + 114ILE CD13185 5.420 9.300 5.560 -0.1722 0.1906 -0.0811 + 114ILE HD113186 5.474 9.365 5.632 -2.3994 1.4949 0.5132 + 114ILE HD213187 5.424 9.364 5.469 -0.1315 0.2568 -0.0320 + 114ILE HD313188 5.484 9.214 5.532 0.4173 1.3100 -2.4144 + 114ILE C13189 4.953 9.419 5.725 -0.1623 -0.5105 0.6312 + 114ILE O13190 4.937 9.389 5.843 0.2893 0.4910 0.3130 + 115LEU N13191 4.884 9.519 5.666 -0.0714 0.8873 0.0549 + 115LEU HN13192 4.908 9.548 5.574 -1.3613 -2.0932 -1.3662 + 115LEU CA13193 4.778 9.590 5.734 0.3693 0.6353 -0.1609 + 115LEU HA13194 4.814 9.631 5.827 -0.5498 0.3018 0.3608 + 115LEU CB13195 4.723 9.708 5.654 0.8473 -0.6269 0.5488 + 115LEU HB113196 4.631 9.745 5.704 0.6832 -0.3214 0.0249 + 115LEU HB213197 4.696 9.671 5.553 2.0536 1.8184 -0.7681 + 115LEU CG13198 4.814 9.828 5.644 0.2510 0.4041 -0.4928 + 115LEU HG13199 4.914 9.784 5.620 -0.2348 -1.2631 0.3455 + 115LEU CD113200 4.773 9.924 5.530 0.2631 -0.1691 0.4159 + 115LEU HD1113201 4.701 10.001 5.565 -1.1269 -1.1530 -0.1589 + 115LEU HD1213202 4.719 9.864 5.454 -2.8675 -0.6337 2.7872 + 115LEU HD1313203 4.868 9.965 5.490 0.9657 0.7216 2.8373 + 115LEU CD213204 4.843 9.913 5.766 0.3969 -0.8030 0.2102 + 115LEU HD2113205 4.868 9.851 5.855 -0.5473 -1.4343 0.0540 + 115LEU HD2213206 4.752 9.971 5.791 1.4020 0.5973 0.7421 + 115LEU HD2313207 4.927 9.979 5.735 0.9796 -1.4420 0.4076 + 115LEU C13208 4.663 9.494 5.774 0.3294 -0.1634 -0.0877 + 115LEU O13209 4.603 9.512 5.883 1.0813 0.2748 -0.2643 + 116ALA N13210 4.617 9.400 5.682 -0.8390 -0.1559 -0.3854 + 116ALA HN13211 4.649 9.389 5.588 -1.6605 -2.1732 -0.4913 + 116ALA CA13212 4.501 9.321 5.720 -0.1964 0.2015 0.8494 + 116ALA HA13213 4.421 9.390 5.742 0.5028 1.3938 -0.2490 + 116ALA CB13214 4.479 9.236 5.589 -0.4265 0.1060 -0.6678 + 116ALA HB113215 4.384 9.181 5.603 0.3542 -0.6178 2.7574 + 116ALA HB213216 4.568 9.169 5.586 0.0393 0.5541 1.5245 + 116ALA HB313217 4.488 9.299 5.498 1.4032 0.3082 -0.3884 + 116ALA C13218 4.514 9.228 5.836 -1.1295 0.1216 0.6894 + 116ALA O13219 4.429 9.228 5.918 0.2102 1.1962 0.0433 + 117GLN N13220 4.635 9.162 5.850 -0.0563 0.2470 -0.4058 + 117GLN HN13221 4.707 9.166 5.781 2.9870 -1.5565 2.3449 + 117GLN CA13222 4.682 9.076 5.963 0.2037 -0.1646 0.0245 + 117GLN HA13223 4.615 8.991 5.962 -0.3513 0.2218 -2.0760 + 117GLN CB13224 4.823 9.027 5.928 0.7725 -0.0603 0.9698 + 117GLN HB113225 4.868 8.967 6.011 0.6505 0.9749 1.8141 + 117GLN HB213226 4.889 9.116 5.914 -0.0614 0.1522 -2.2911 + 117GLN CG13227 4.835 8.936 5.798 -0.0885 -0.4382 -0.2435 + 117GLN HG113228 4.762 8.977 5.725 -0.5875 0.7990 0.9135 + 117GLN HG213229 4.792 8.837 5.822 1.1332 -1.5403 -2.3061 + 117GLN CD13230 4.970 8.922 5.733 0.0482 -0.0780 -0.2815 + 117GLN OE113231 5.072 8.978 5.763 -0.5116 0.1355 0.2041 + 117GLN NE213232 4.963 8.839 5.629 0.0852 -0.0706 0.3068 + 117GLN HE2113233 4.882 8.788 5.603 -1.4966 1.6343 1.6389 + 117GLN HE2213234 5.047 8.842 5.574 -1.0128 -0.8333 -1.4983 + 117GLN C13235 4.681 9.166 6.088 -0.5007 0.2405 -0.1224 + 117GLN O13236 4.619 9.122 6.186 1.0342 0.0036 -0.0973 + 118CYS N13237 4.736 9.293 6.084 -0.2630 0.8354 0.5379 + 118CYS HN13238 4.791 9.315 6.004 -0.8698 0.1463 -0.0708 + 118CYS CA13239 4.747 9.377 6.201 0.5153 0.1668 -0.7582 + 118CYS HA13240 4.805 9.315 6.267 -0.0503 -1.0231 -1.3410 + 118CYS CB13241 4.819 9.509 6.179 -0.3775 -0.0682 0.9188 + 118CYS HB113242 4.821 9.588 6.257 2.5333 1.0708 -0.1726 + 118CYS HB213243 4.767 9.551 6.089 3.1899 0.8712 -0.8806 + 118CYS SG13244 4.998 9.491 6.138 -0.0983 -0.3878 -0.2498 + 118CYS HG113245 4.983 9.433 6.020 -0.4369 1.9391 -1.4123 + 118CYS C13246 4.615 9.402 6.273 -0.6782 -0.3438 0.0512 + 118CYS O13247 4.609 9.395 6.399 0.2222 -0.5927 0.4038 + 119VAL N13248 4.516 9.432 6.197 0.5493 0.1141 0.4929 + 119VAL HN13249 4.527 9.437 6.098 -0.9619 0.4767 0.3231 + 119VAL CA13250 4.388 9.480 6.244 0.1742 -0.1975 -0.6858 + 119VAL HA13251 4.414 9.528 6.337 1.5378 -1.1740 -0.5277 + 119VAL CB13252 4.317 9.577 6.154 -0.7094 0.0569 -0.2553 + 119VAL HB13253 4.284 9.531 6.058 -0.6378 0.0136 -0.2591 + 119VAL CG113254 4.198 9.635 6.228 0.0097 -0.5035 0.1614 + 119VAL HG1113255 4.212 9.695 6.320 -1.0348 0.3797 -0.2317 + 119VAL HG1213256 4.120 9.560 6.252 -0.0452 -0.4825 0.0486 + 119VAL HG1313257 4.147 9.707 6.160 0.6661 0.0534 0.2455 + 119VAL CG213258 4.412 9.690 6.121 0.2032 -0.7223 1.3923 + 119VAL HG2113259 4.366 9.760 6.049 -1.3287 -2.0155 1.0591 + 119VAL HG2213260 4.515 9.658 6.092 0.8994 -0.4766 3.4038 + 119VAL HG2313261 4.442 9.748 6.211 1.3434 0.2341 0.4346 + 119VAL C13262 4.303 9.364 6.279 0.6053 -0.3240 -0.5891 + 119VAL O13263 4.218 9.352 6.367 0.1277 -0.2321 0.1968 + 120GLY N13264 4.321 9.254 6.198 0.7247 -0.5511 0.2964 + 120GLY HN13265 4.366 9.249 6.109 0.2828 -3.1323 0.1473 + 120GLY CA13266 4.257 9.129 6.221 -0.6078 -0.2492 -0.4295 + 120GLY HA113267 4.277 9.052 6.149 0.2142 -0.2748 -0.1881 + 120GLY HA213268 4.154 9.159 6.234 -0.6498 -0.7416 0.5167 + 120GLY C13269 4.296 9.065 6.352 0.1830 -0.7705 -0.5813 + 120GLY O13270 4.204 9.020 6.419 -0.2132 0.4549 -0.5620 + 121ALA N13271 4.418 9.077 6.390 -0.1428 -0.1938 0.0472 + 121ALA HN13272 4.495 9.103 6.333 0.5933 -1.0504 0.6136 + 121ALA CA13273 4.458 9.034 6.524 0.3057 0.1473 -0.0628 + 121ALA HA13274 4.426 8.932 6.542 -1.7060 0.7965 0.3112 + 121ALA CB13275 4.612 9.039 6.547 0.0185 0.2004 -0.0619 + 121ALA HB113276 4.642 8.995 6.644 -1.4707 0.0469 0.3576 + 121ALA HB213277 4.660 9.136 6.522 2.1052 -1.1791 -1.7717 + 121ALA HB313278 4.652 8.967 6.472 0.8004 0.5008 0.0575 + 121ALA C13279 4.393 9.105 6.640 0.3466 -0.0041 -0.6773 + 121ALA O13280 4.349 9.042 6.730 0.1229 -0.0229 -1.1803 + 122ILE N13281 4.379 9.240 6.637 0.2994 0.3405 0.6074 + 122ILE HN13282 4.419 9.292 6.562 -0.3890 0.0386 0.0163 + 122ILE CA13283 4.313 9.329 6.720 0.3018 0.9934 -0.2743 + 122ILE HA13284 4.344 9.316 6.823 -1.7548 0.5382 0.3506 + 122ILE CB13285 4.320 9.479 6.678 0.6416 -0.3262 -0.6797 + 122ILE HB13286 4.289 9.505 6.575 -0.5432 0.7274 -0.0887 + 122ILE CG213287 4.223 9.563 6.772 -0.3201 -0.2502 -0.1866 + 122ILE HG2113288 4.122 9.551 6.729 -0.9850 -0.1431 1.2816 + 122ILE HG2213289 4.255 9.669 6.766 3.7715 -1.2894 0.3864 + 122ILE HG2313290 4.221 9.528 6.878 -0.6525 -2.4724 -0.8723 + 122ILE CG113291 4.473 9.518 6.688 0.3153 0.1244 -0.8311 + 122ILE HG1113292 4.539 9.431 6.666 -0.0060 -0.9976 2.2578 + 122ILE HG1213293 4.487 9.538 6.796 -1.2341 1.0654 -0.7689 + 122ILE CD13294 4.504 9.638 6.606 0.3320 -0.2627 0.9234 + 122ILE HD113295 4.460 9.727 6.656 0.1531 -0.6924 1.5460 + 122ILE HD213296 4.455 9.627 6.507 1.3076 0.2241 0.3753 + 122ILE HD313297 4.612 9.651 6.585 0.1283 2.4544 1.2746 + 122ILE C13298 4.165 9.287 6.729 0.1070 -0.2635 0.4468 + 122ILE O13299 4.104 9.272 6.836 -0.6441 -0.0880 0.4213 + 123PHE N13300 4.106 9.263 6.615 0.0415 0.8844 0.1253 + 123PHE HN13301 4.155 9.265 6.528 -0.2690 -0.3572 -0.1019 + 123PHE CA13302 3.974 9.204 6.605 -0.0455 0.8565 -0.7679 + 123PHE HA13303 3.906 9.270 6.657 -0.1957 0.2933 -0.2375 + 123PHE CB13304 3.930 9.193 6.459 0.5829 0.0776 0.1782 + 123PHE HB113305 4.013 9.154 6.396 1.3238 1.0803 0.5049 + 123PHE HB213306 3.923 9.298 6.422 0.5964 -0.1911 -0.6146 + 123PHE CG13307 3.802 9.131 6.411 0.4849 -0.3461 -0.5174 + 123PHE CD113308 3.798 9.029 6.310 -0.4989 0.2337 0.4368 + 123PHE HD113309 3.888 8.993 6.263 0.2152 2.2032 0.1694 + 123PHE CE113310 3.676 8.997 6.251 -0.4967 0.4754 -0.3985 + 123PHE HE113311 3.667 8.910 6.188 -0.4321 -1.0610 1.6192 + 123PHE CZ13312 3.567 9.054 6.297 -0.1087 -0.3912 0.3399 + 123PHE HZ13313 3.473 9.022 6.254 0.8918 0.8032 -3.1376 + 123PHE CD213314 3.687 9.196 6.453 0.0181 -0.3007 -0.6149 + 123PHE HD213315 3.687 9.276 6.525 0.2253 -0.9965 0.1791 + 123PHE CE213316 3.569 9.157 6.392 0.5028 0.2685 -0.0127 + 123PHE HE213317 3.478 9.194 6.436 0.9666 0.8504 0.4670 + 123PHE C13318 3.958 9.068 6.669 -0.2756 1.2426 -0.0710 + 123PHE O13319 3.859 9.049 6.741 0.4803 0.0362 0.1402 + 124GLY N13320 4.054 8.976 6.648 0.5770 -0.5215 -0.1956 + 124GLY HN13321 4.125 8.997 6.580 -0.0805 -1.2277 -1.1412 + 124GLY CA13322 4.062 8.848 6.716 0.2016 -0.6234 0.4892 + 124GLY HA113323 4.151 8.802 6.675 0.3951 -0.6145 0.8973 + 124GLY HA213324 3.975 8.787 6.694 0.2237 -0.3367 -0.4215 + 124GLY C13325 4.086 8.851 6.866 0.4384 0.2422 0.4558 + 124GLY O13326 4.028 8.773 6.941 -0.3745 -0.6444 0.2535 + 125ALA N13327 4.169 8.945 6.913 -0.2650 0.1227 -0.1567 + 125ALA HN13328 4.200 9.016 6.850 -3.7485 2.0857 0.0634 + 125ALA CA13329 4.190 8.968 7.057 1.1005 -0.8130 -0.3215 + 125ALA HA13330 4.234 8.879 7.100 2.2090 0.0509 0.3885 + 125ALA CB13331 4.305 9.069 7.078 -0.6679 0.5017 -0.1954 + 125ALA HB113332 4.340 9.058 7.183 2.2226 0.7308 -1.0497 + 125ALA HB213333 4.283 9.177 7.064 -1.0297 0.5421 0.5834 + 125ALA HB313334 4.398 9.055 7.020 -0.0697 -1.1131 1.0706 + 125ALA C13335 4.060 9.027 7.130 -0.9335 -0.3409 -0.5043 + 125ALA O13336 4.020 8.988 7.243 0.3691 -0.1276 0.1455 + 126LEU N13337 3.989 9.128 7.078 0.6814 0.5851 0.0998 + 126LEU HN13338 4.021 9.156 6.988 0.0490 -0.9669 -0.6361 + 126LEU CA13339 3.866 9.180 7.128 -0.8300 -0.4045 -0.1728 + 126LEU HA13340 3.867 9.208 7.233 -1.1177 1.5213 -0.6526 + 126LEU CB13341 3.829 9.304 7.048 0.6428 0.3246 0.2807 + 126LEU HB113342 3.722 9.334 7.052 0.4661 0.0459 -1.4127 + 126LEU HB213343 3.864 9.273 6.947 -1.8309 -0.4876 -0.3865 + 126LEU CG13344 3.899 9.439 7.087 0.3222 0.4496 0.4701 + 126LEU HG13345 4.007 9.419 7.099 0.6680 1.4745 -0.7061 + 126LEU CD113346 3.901 9.543 6.966 -0.2157 0.1432 -0.5560 + 126LEU HD1113347 3.942 9.497 6.873 -0.7612 0.5699 -1.0115 + 126LEU HD1213348 3.961 9.635 6.984 -1.4570 0.9826 -0.6300 + 126LEU HD1313349 3.805 9.591 6.940 -0.1806 0.2337 -0.5180 + 126LEU CD213350 3.849 9.503 7.221 -0.3460 0.1856 -0.3329 + 126LEU HD2113351 3.854 9.434 7.308 -0.7514 0.1136 -0.3632 + 126LEU HD2213352 3.743 9.533 7.206 -0.0655 1.4851 0.1836 + 126LEU HD2313353 3.914 9.591 7.240 1.5363 -1.0060 -0.9857 + 126LEU C13354 3.751 9.075 7.118 -0.7158 0.4419 -0.6632 + 126LEU O13355 3.680 9.070 7.216 0.0985 -0.1103 -0.3324 + 127ALA N13356 3.736 8.988 7.011 -0.1101 0.2729 -0.1483 + 127ALA HN13357 3.779 8.995 6.922 0.2307 -1.8707 -0.1942 + 127ALA CA13358 3.646 8.874 7.024 0.5283 0.8847 -0.5876 + 127ALA HA13359 3.548 8.918 7.041 -0.2447 -0.9035 -0.1993 + 127ALA CB13360 3.652 8.795 6.900 -0.4948 0.1878 -0.7787 + 127ALA HB113361 3.731 8.720 6.882 -2.2723 -1.4891 -2.0033 + 127ALA HB213362 3.645 8.851 6.804 -0.5174 -0.6492 -1.2743 + 127ALA HB313363 3.571 8.719 6.896 1.4879 -1.9949 -1.0074 + 127ALA C13364 3.681 8.784 7.143 -0.5712 -0.4217 -0.2379 + 127ALA O13365 3.587 8.741 7.209 -0.2359 0.3533 -0.3406 + 128LEU N13366 3.804 8.757 7.176 -0.2842 -0.8429 -0.1440 + 128LEU HN13367 3.881 8.794 7.125 0.5801 -1.4237 0.7059 + 128LEU CA13368 3.838 8.681 7.292 -0.5512 -0.0783 0.2945 + 128LEU HA13369 3.776 8.593 7.286 0.4653 -0.7059 -2.3153 + 128LEU CB13370 3.988 8.639 7.310 -0.1320 -0.3151 -0.1736 + 128LEU HB113371 4.059 8.720 7.339 2.3569 -2.5263 0.3060 + 128LEU HB213372 4.011 8.600 7.208 -1.1564 -0.8260 -0.2219 + 128LEU CG13373 4.022 8.525 7.404 0.1721 0.0644 0.1512 + 128LEU HG13374 4.004 8.554 7.509 0.2452 0.3167 0.0929 + 128LEU CD113375 3.929 8.407 7.387 0.0455 -0.3681 -0.4768 + 128LEU HD1113376 3.927 8.378 7.280 2.1493 0.8952 -0.9185 + 128LEU HD1213377 3.832 8.448 7.420 1.1170 1.3144 0.7361 + 128LEU HD1313378 3.954 8.320 7.453 0.8287 -0.8965 -1.4374 + 128LEU CD213379 4.169 8.479 7.389 0.4343 0.5260 0.4509 + 128LEU HD2113380 4.177 8.422 7.294 -1.4578 -1.2333 1.2487 + 128LEU HD2213381 4.195 8.403 7.466 -0.8062 -1.5465 -1.0439 + 128LEU HD2313382 4.234 8.568 7.396 -2.2400 2.5053 2.3471 + 128LEU C13383 3.801 8.749 7.425 -1.1212 -0.4732 -0.5819 + 128LEU O13384 3.762 8.682 7.519 0.2335 -0.6970 -0.0377 + 129LYS N13385 3.817 8.886 7.430 -0.5616 -0.3820 -0.3505 + 129LYS HN13386 3.860 8.921 7.347 -0.3495 -1.1629 -0.5714 + 129LYS CA13387 3.770 8.968 7.539 0.5247 0.2081 0.0418 + 129LYS HA13388 3.821 8.930 7.627 -1.6062 0.6192 1.5313 + 129LYS CB13389 3.812 9.115 7.519 0.0877 -0.3621 -0.1734 + 129LYS HB113390 3.798 9.153 7.416 2.3692 1.6730 0.1763 + 129LYS HB213391 3.923 9.116 7.532 0.0614 0.4407 0.0538 + 129LYS CG13392 3.757 9.217 7.618 0.2395 0.6376 0.7163 + 129LYS HG113393 3.751 9.163 7.716 -2.1219 1.0965 0.8779 + 129LYS HG213394 3.652 9.241 7.591 0.3359 0.8748 0.5508 + 129LYS CD13395 3.848 9.342 7.631 -0.0436 0.7711 -0.0680 + 129LYS HD113396 3.865 9.394 7.533 -1.4485 -1.1198 -1.3895 + 129LYS HD213397 3.943 9.295 7.665 1.2375 1.5575 -2.2654 + 129LYS CE13398 3.813 9.457 7.736 0.2827 1.1237 0.3534 + 129LYS HE113399 3.806 9.419 7.840 -1.8702 2.1112 0.6152 + 129LYS HE213400 3.714 9.503 7.719 0.7803 1.5424 -1.6454 + 129LYS NZ13401 3.906 9.574 7.727 -0.0205 -0.0683 0.7308 + 129LYS HZ113402 3.915 9.610 7.629 1.3208 1.9937 1.5525 + 129LYS HZ213403 4.002 9.545 7.752 0.1326 0.4254 0.7309 + 129LYS HZ313404 3.878 9.645 7.797 -0.0055 -0.1509 0.8194 + 129LYS C13405 3.619 8.963 7.559 -0.4205 0.0861 -0.3443 + 129LYS O13406 3.564 8.975 7.672 -0.6517 0.1368 -0.0428 + 130ALA N13407 3.542 8.951 7.454 -0.5737 -0.0102 -0.3501 + 130ALA HN13408 3.575 8.951 7.360 -0.0422 -1.2402 -0.1730 + 130ALA CA13409 3.400 8.931 7.456 -0.2815 -0.4551 0.9403 + 130ALA HA13410 3.352 9.011 7.511 1.9990 0.0632 2.2958 + 130ALA CB13411 3.336 8.938 7.313 -0.2571 0.0255 -0.6321 + 130ALA HB113412 3.345 9.044 7.283 -0.7077 0.0300 -0.7581 + 130ALA HB213413 3.229 8.911 7.319 0.0871 -1.3508 -0.2809 + 130ALA HB313414 3.393 8.873 7.243 -1.2704 -1.1899 -0.3689 + 130ALA C13415 3.358 8.802 7.523 0.6488 -0.2415 -0.3400 + 130ALA O13416 3.262 8.796 7.607 0.2434 -0.2099 0.1446 + 131VAL N13417 3.430 8.691 7.480 -0.0445 -0.1709 -0.5600 + 131VAL HN13418 3.493 8.718 7.407 0.0888 4.1948 0.8715 + 131VAL CA13419 3.414 8.555 7.525 0.0963 0.7566 -0.0393 + 131VAL HA13420 3.313 8.518 7.530 0.7926 -1.1775 0.9441 + 131VAL CB13421 3.481 8.449 7.438 0.4749 -0.1251 1.0523 + 131VAL HB13422 3.581 8.482 7.402 -0.7665 0.8511 -1.8080 + 131VAL CG113423 3.503 8.316 7.507 0.3794 0.1022 -0.0835 + 131VAL HG1113424 3.581 8.337 7.582 0.7317 3.2916 -1.2127 + 131VAL HG1213425 3.541 8.232 7.444 -0.4463 -0.0583 -0.3806 + 131VAL HG1313426 3.408 8.282 7.554 -0.3168 -0.0510 -1.5157 + 131VAL CG213427 3.406 8.410 7.317 0.8712 -0.4684 0.1794 + 131VAL HG2113428 3.298 8.397 7.336 0.8761 1.4583 1.8461 + 131VAL HG2213429 3.436 8.316 7.267 0.5622 -0.0328 -0.8690 + 131VAL HG2313430 3.410 8.496 7.246 -0.8556 -1.1896 -0.8630 + 131VAL C13431 3.436 8.547 7.673 -0.2051 0.1505 -0.5061 + 131VAL O13432 3.355 8.491 7.745 0.6259 0.1236 -0.0972 + 132VAL N13433 3.542 8.613 7.729 -0.5046 -0.4095 0.0762 + 132VAL HN13434 3.624 8.649 7.684 -0.9249 2.1543 1.2083 + 132VAL CA13435 3.559 8.618 7.879 0.3713 0.1821 0.6634 + 132VAL HA13436 3.528 8.527 7.928 0.2189 -0.2767 -0.2705 + 132VAL CB13437 3.704 8.640 7.926 0.1612 0.1625 0.5894 + 132VAL HB13438 3.710 8.651 8.036 1.5036 -0.7203 0.6280 + 132VAL CG113439 3.776 8.508 7.893 0.9606 -0.5955 -0.2085 + 132VAL HG1113440 3.747 8.485 7.789 -2.4450 0.6697 0.3626 + 132VAL HG1213441 3.742 8.413 7.941 -1.9687 0.8568 0.7667 + 132VAL HG1313442 3.886 8.503 7.910 1.0661 -0.5977 -0.8756 + 132VAL CG213443 3.774 8.762 7.854 -0.0707 -0.4570 0.0212 + 132VAL HG2113444 3.717 8.857 7.857 -1.2930 -1.1451 -0.4171 + 132VAL HG2213445 3.791 8.745 7.746 -3.0507 0.2252 -0.6327 + 132VAL HG2313446 3.870 8.780 7.907 0.0114 1.3194 -0.6876 + 132VAL C13447 3.471 8.721 7.950 -0.0508 -0.5438 0.5625 + 132VAL O13448 3.433 8.702 8.060 0.0584 -0.8101 -0.5531 + 133ASN N13449 3.422 8.831 7.889 0.6158 0.2817 0.3889 + 133ASN HN13450 3.460 8.855 7.800 -1.2035 0.8231 -0.2843 + 133ASN CA13451 3.325 8.930 7.930 -0.1803 0.2473 0.5361 + 133ASN HA13452 3.334 9.009 7.858 -1.1880 -0.0818 0.0402 + 133ASN CB13453 3.178 8.878 7.913 -0.2272 -0.4220 0.1471 + 133ASN HB113454 3.138 8.813 7.994 -0.0684 0.6874 1.1523 + 133ASN HB213455 3.155 8.833 7.815 -2.6030 0.4486 0.2549 + 133ASN CG13456 3.072 8.993 7.926 0.0629 0.3750 -0.4744 + 133ASN OD113457 2.976 8.986 8.000 0.0408 -0.3844 0.0790 + 133ASN ND213458 3.098 9.096 7.842 -0.6188 -0.7788 0.2982 + 133ASN HD2113459 3.045 9.181 7.843 0.4514 -0.0382 -1.6243 + 133ASN HD2213460 3.178 9.092 7.783 -1.5550 -0.2191 -1.0691 + 133ASN C13461 3.347 9.002 8.061 0.0495 -0.6262 0.3911 + 133ASN O13462 3.381 9.120 8.066 -0.5193 -0.0670 -0.9780 + 134SER N13463 3.330 8.938 8.181 -0.2136 -0.0953 -0.4113 + 134SER HN13464 3.306 8.844 8.203 1.3521 0.1580 3.0894 + 134SER CA13465 3.329 9.007 8.307 0.4237 0.1289 0.1779 + 134SER HA13466 3.332 9.113 8.290 1.9585 0.1759 0.5312 + 134SER CB13467 3.213 8.975 8.395 -0.5910 -0.2955 -0.0477 + 134SER HB113468 3.118 9.011 8.349 -1.3588 -0.6995 1.1708 + 134SER HB213469 3.213 9.026 8.493 -3.2293 -3.2548 1.7187 + 134SER OG13470 3.208 8.838 8.425 0.3624 0.1704 0.2270 + 134SER HG113471 3.286 8.808 8.473 1.7237 -0.0902 -2.0166 + 134SER C13472 3.461 8.961 8.366 -0.3289 -0.2337 0.3092 + 134SER O13473 3.518 9.017 8.462 0.1481 -0.0002 0.4331 + 135GLU N13474 3.520 8.854 8.313 -0.1331 0.0747 -0.2993 + 135GLU HN13475 3.476 8.815 8.233 1.3310 0.1916 -1.2080 + 135GLU CA13476 3.629 8.777 8.376 0.2548 0.6705 -0.5773 + 135GLU HA13477 3.626 8.786 8.484 -0.3385 -2.2110 -0.2626 + 135GLU CB13478 3.600 8.621 8.355 -0.6757 0.2373 -0.0230 + 135GLU HB113479 3.689 8.561 8.383 0.0721 1.6737 0.7832 + 135GLU HB213480 3.585 8.598 8.247 2.0862 0.9268 -0.6420 + 135GLU CG13481 3.475 8.564 8.419 -0.2793 -0.2963 -0.8296 + 135GLU HG113482 3.470 8.453 8.413 -1.3508 -0.7091 3.7169 + 135GLU HG213483 3.388 8.602 8.362 0.2987 -0.1590 -1.6256 + 135GLU CD13484 3.458 8.611 8.563 0.6967 0.5218 0.1218 + 135GLU OE113485 3.385 8.715 8.581 -0.7884 0.0669 0.3723 + 135GLU OE213486 3.526 8.561 8.654 -0.0496 0.1563 -0.2877 + 135GLU C13487 3.769 8.816 8.319 0.3336 -0.1192 -0.0037 + 135GLU O13488 3.867 8.743 8.330 -0.6403 0.2887 -0.7847 + 136ILE N13489 3.773 8.928 8.255 -0.6000 -0.2208 -0.0138 + 136ILE HN13490 3.693 8.987 8.250 -0.8619 -0.6404 -0.9187 + 136ILE CA13491 3.881 8.975 8.179 0.4809 -0.0758 -0.2768 + 136ILE HA13492 3.923 8.894 8.120 1.2760 -0.5098 0.8314 + 136ILE CB13493 3.832 9.093 8.088 -0.1179 0.5087 -0.5959 + 136ILE HB13494 3.749 9.063 8.019 0.2699 0.0289 -0.8564 + 136ILE CG213495 3.779 9.207 8.176 0.2507 -0.0015 -0.2545 + 136ILE HG2113496 3.864 9.250 8.233 -0.4892 -0.1304 0.9629 + 136ILE HG2213497 3.704 9.177 8.252 1.2364 0.6773 1.0266 + 136ILE HG2313498 3.734 9.289 8.115 -2.6589 -0.8938 0.5556 + 136ILE CG113499 3.945 9.149 7.994 -0.2998 -0.6010 0.1132 + 136ILE HG1113500 4.034 9.190 8.046 -0.8572 -0.1560 0.7388 + 136ILE HG1213501 3.901 9.227 7.929 -0.2343 -1.7751 -1.3827 + 136ILE CD13502 3.996 9.044 7.892 0.2421 -0.5715 -1.0819 + 136ILE HD113503 4.072 9.072 7.816 -1.1663 2.1239 -1.6596 + 136ILE HD213504 3.908 9.015 7.830 -2.0211 2.0502 0.6394 + 136ILE HD313505 4.029 8.962 7.958 -0.7684 0.2900 0.5649 + 136ILE C13506 4.005 9.007 8.264 -0.6188 -0.1499 -0.5103 + 136ILE O13507 4.119 9.014 8.219 0.5363 0.6185 -0.0996 + 137GLU N13508 3.994 9.018 8.402 0.1346 -0.8679 -0.5988 + 137GLU HN13509 3.906 9.027 8.448 0.3450 0.4428 -0.4266 + 137GLU CA13510 4.107 9.041 8.486 0.7923 -0.3345 -0.5218 + 137GLU HA13511 4.195 9.066 8.429 0.5431 0.4167 -0.5894 + 137GLU CB13512 4.074 9.164 8.578 -0.0469 -0.3556 0.2584 + 137GLU HB113513 4.162 9.192 8.639 1.7484 -0.5280 -2.1003 + 137GLU HB213514 3.996 9.125 8.646 0.3983 -2.7570 -0.5353 + 137GLU CG13515 4.058 9.292 8.487 0.3642 0.1144 0.7365 + 137GLU HG113516 3.968 9.288 8.422 1.0726 0.3587 -0.2840 + 137GLU HG213517 4.150 9.309 8.427 0.5175 1.2487 1.2615 + 137GLU CD13518 4.046 9.418 8.561 0.9338 -0.1561 -0.0377 + 137GLU OE113519 4.144 9.458 8.627 -0.0696 -0.1790 0.3141 + 137GLU OE213520 3.944 9.484 8.553 0.5490 -0.0089 0.1882 + 137GLU C13521 4.143 8.924 8.570 -0.4190 -0.4014 0.0963 + 137GLU O13522 4.243 8.931 8.644 0.4707 -0.1844 0.4877 + 138LYS N13523 4.077 8.802 8.546 0.4671 -0.3760 -0.6267 + 138LYS HN13524 4.026 8.797 8.461 0.9238 0.8044 -0.9977 + 138LYS CA13525 4.122 8.672 8.600 -0.5429 0.1390 0.2161 + 138LYS HA13526 4.136 8.680 8.707 0.7786 -0.1173 0.0711 + 138LYS CB13527 4.014 8.566 8.566 0.3410 -0.1879 0.1570 + 138LYS HB113528 4.037 8.462 8.596 0.5302 -0.3538 -0.5521 + 138LYS HB213529 3.995 8.559 8.457 -0.7660 1.0569 0.2510 + 138LYS CG13530 3.890 8.603 8.639 0.3024 0.0357 -0.1735 + 138LYS HG113531 3.811 8.537 8.597 1.5719 -0.8672 -1.2385 + 138LYS HG213532 3.863 8.710 8.631 1.1597 0.3593 0.9751 + 138LYS CD13533 3.894 8.572 8.790 -0.8603 -0.1678 0.2318 + 138LYS HD113534 3.962 8.644 8.842 -0.0447 -0.0335 -0.9791 + 138LYS HD213535 3.945 8.473 8.793 0.9342 0.5090 -2.9012 + 138LYS CE13536 3.764 8.566 8.866 -1.0304 0.0451 0.5369 + 138LYS HE113537 3.789 8.564 8.974 -1.3335 -1.7751 0.5983 + 138LYS HE213538 3.700 8.478 8.843 -2.4279 1.0613 0.3702 + 138LYS NZ13539 3.693 8.683 8.844 0.2192 0.1444 -0.2759 + 138LYS HZ113540 3.621 8.665 8.770 0.8905 -0.3601 -0.8174 + 138LYS HZ213541 3.753 8.760 8.809 1.8738 -0.3195 1.4200 + 138LYS HZ313542 3.639 8.713 8.928 -1.7800 2.2773 -2.1894 + 138LYS C13543 4.255 8.616 8.549 -0.9088 0.1741 -0.0529 + 138LYS O13544 4.307 8.660 8.450 0.5633 0.2772 0.2679 + 139THR N13545 4.322 8.531 8.632 0.3734 0.8924 -0.1038 + 139THR HN13546 4.285 8.518 8.724 3.0469 0.1675 0.9786 + 139THR CA13547 4.456 8.478 8.609 -0.0026 -1.3397 -0.0175 + 139THR HA13548 4.525 8.561 8.618 1.1598 -2.3732 1.1056 + 139THR CB13549 4.489 8.374 8.720 0.2630 -0.0558 -0.5865 + 139THR HB13550 4.589 8.332 8.697 -0.7433 -2.9995 -0.1368 + 139THR OG113551 4.397 8.274 8.740 0.5651 -0.2309 -0.3332 + 139THR HG113552 4.439 8.191 8.715 1.1197 0.2194 -0.9113 + 139THR CG213553 4.495 8.445 8.850 -0.0492 -0.2612 -0.2156 + 139THR HG2113554 4.394 8.451 8.897 0.1974 1.4140 0.1764 + 139THR HG2213555 4.546 8.542 8.838 -0.0008 -0.5079 -2.2855 + 139THR HG2313556 4.563 8.387 8.916 4.0908 0.8205 -3.1479 + 139THR C13557 4.478 8.426 8.471 -0.0235 0.0593 0.3769 + 139THR O13558 4.573 8.462 8.410 0.9751 0.4058 -0.0223 + 140TYR N13559 4.386 8.338 8.420 -0.3838 0.5693 0.0629 + 140TYR HN13560 4.324 8.290 8.481 0.4486 0.3105 0.7355 + 140TYR CA13561 4.399 8.282 8.284 0.1397 0.0003 0.0211 + 140TYR HA13562 4.499 8.241 8.285 0.5046 0.6448 3.1100 + 140TYR CB13563 4.305 8.155 8.272 -0.3974 -0.0990 -0.1250 + 140TYR HB113564 4.332 8.080 8.350 0.8992 -0.5009 -0.9260 + 140TYR HB213565 4.301 8.105 8.173 -1.2116 -0.6879 0.1899 + 140TYR CG13566 4.164 8.204 8.309 -0.4410 0.1439 -0.8323 + 140TYR CD113567 4.088 8.261 8.211 -0.1297 -0.4504 0.2179 + 140TYR HD113568 4.129 8.275 8.112 1.0156 0.0952 0.7474 + 140TYR CE113569 3.957 8.302 8.233 -0.1902 -0.3551 0.4265 + 140TYR HE113570 3.891 8.341 8.157 1.0307 -0.2366 -0.5870 + 140TYR CZ13571 3.896 8.271 8.354 0.7309 0.4005 -0.0728 + 140TYR OH13572 3.762 8.319 8.377 0.0216 0.5425 0.4720 + 140TYR HH13573 3.738 8.298 8.467 -1.5373 0.0570 -0.0302 + 140TYR CD213574 4.100 8.176 8.436 0.0355 -0.0976 0.5129 + 140TYR HD213575 4.154 8.126 8.515 0.9605 0.7692 0.4595 + 140TYR CE213576 3.968 8.209 8.457 1.1517 0.4652 -0.7078 + 140TYR HE213577 3.908 8.185 8.544 1.5311 -3.1572 -1.2820 + 140TYR C13578 4.394 8.387 8.175 -0.7957 1.1144 0.4696 + 140TYR O13579 4.456 8.356 8.078 0.1226 0.0420 -0.1259 + 141SER N13580 4.325 8.501 8.188 -0.3284 0.3585 0.6465 + 141SER HN13581 4.295 8.513 8.282 1.3078 2.3294 0.9954 + 141SER CA13582 4.320 8.604 8.084 -0.1356 -0.6992 -0.1953 + 141SER HA13583 4.315 8.561 7.985 1.2572 0.2952 -0.7357 + 141SER CB13584 4.200 8.698 8.111 0.0319 -0.3139 0.3859 + 141SER HB113585 4.213 8.760 8.203 0.4898 1.3609 -0.7552 + 141SER HB213586 4.108 8.636 8.108 0.3992 -0.8173 -0.5156 + 141SER OG13587 4.191 8.785 8.000 0.0409 -0.1395 0.5399 + 141SER HG113588 4.165 8.732 7.925 -0.3809 -0.9117 1.2079 + 141SER C13589 4.453 8.685 8.081 -0.4296 0.0852 -0.1902 + 141SER O13590 4.496 8.725 7.972 0.2692 -0.3021 -0.8436 + 142LEU N13591 4.536 8.678 8.192 0.4642 0.1329 -0.1055 + 142LEU HN13592 4.512 8.641 8.282 2.0666 0.7171 0.5911 + 142LEU CA13593 4.677 8.717 8.199 -0.2293 -0.0966 0.1231 + 142LEU HA13594 4.685 8.803 8.134 -1.9770 -0.3893 -0.5340 + 142LEU CB13595 4.704 8.774 8.342 0.0161 0.6275 -0.0700 + 142LEU HB113596 4.813 8.765 8.359 -0.0076 -0.3691 -0.3819 + 142LEU HB213597 4.653 8.707 8.414 -1.7353 2.3312 0.3742 + 142LEU CG13598 4.652 8.921 8.354 -0.6179 -0.2396 -0.5953 + 142LEU HG13599 4.684 8.969 8.259 3.1326 -3.5451 -1.2886 + 142LEU CD113600 4.507 8.938 8.395 0.3160 -1.1392 -0.4607 + 142LEU HD1113601 4.489 8.891 8.494 0.8456 -0.3422 0.0159 + 142LEU HD1213602 4.443 8.877 8.327 0.1094 -1.0450 -0.3504 + 142LEU HD1313603 4.474 9.043 8.408 0.8370 -1.0639 0.2947 + 142LEU CD213604 4.747 8.989 8.453 -0.2697 0.0945 0.0515 + 142LEU HD2113605 4.725 8.973 8.561 -2.3180 4.4620 0.4947 + 142LEU HD2213606 4.720 9.097 8.446 1.4138 0.7275 2.2080 + 142LEU HD2313607 4.854 8.985 8.425 -0.7301 3.9050 -3.2013 + 142LEU C13608 4.771 8.598 8.169 -0.0740 0.6985 0.3706 + 142LEU O13609 4.893 8.600 8.181 -0.1998 0.6000 0.1546 + 143GLY N13610 4.708 8.484 8.130 0.1699 -0.0710 0.3084 + 143GLY HN13611 4.610 8.475 8.144 0.3259 -1.2875 0.7209 + 143GLY CA13612 4.778 8.362 8.087 -0.0019 0.4664 0.2148 + 143GLY HA113613 4.712 8.277 8.099 0.7889 -0.1822 0.0406 + 143GLY HA213614 4.868 8.358 8.147 0.0844 -1.4615 0.0162 + 143GLY C13615 4.817 8.354 7.942 -0.5217 -0.3420 -0.0543 + 143GLY O13616 4.902 8.267 7.909 0.1922 -0.1131 -0.4848 + 144GLY N13617 4.749 8.426 7.847 -0.7385 0.2046 -0.1150 + 144GLY HN13618 4.695 8.502 7.884 -3.9623 -2.5865 1.4278 + 144GLY CA13619 4.775 8.438 7.705 -0.0764 0.6020 0.0184 + 144GLY HA113620 4.684 8.484 7.668 -1.2295 -0.5807 1.2897 + 144GLY HA213621 4.792 8.341 7.660 -0.4159 0.6370 -0.1932 + 144GLY C13622 4.899 8.519 7.668 0.0266 1.3173 0.1283 + 144GLY O13623 4.978 8.571 7.745 -0.1073 0.6442 -0.1951 + 145CYS N13624 4.923 8.527 7.536 0.4435 -0.4141 0.3311 + 145CYS HN13625 4.864 8.468 7.480 2.5583 -0.5837 -1.8973 + 145CYS CA13626 5.027 8.595 7.463 0.1895 0.7823 -0.1758 + 145CYS HA13627 5.030 8.533 7.374 2.7854 -2.1450 1.7293 + 145CYS CB13628 4.994 8.746 7.437 -0.4643 -1.0191 -0.1208 + 145CYS HB113629 5.007 8.800 7.534 -3.1705 -2.0376 0.9123 + 145CYS HB213630 4.884 8.741 7.419 -0.5848 -1.4474 0.6880 + 145CYS SG13631 5.083 8.828 7.285 0.2747 0.2159 -0.0059 + 145CYS HG113632 5.092 8.947 7.343 -1.4711 0.7823 -0.8476 + 145CYS C13633 5.172 8.567 7.513 0.3317 0.9391 -0.1370 + 145CYS O13634 5.204 8.456 7.556 0.3684 -0.0644 -0.3721 + 146THR N13635 5.258 8.668 7.494 0.0044 -0.4952 0.1058 + 146THR HN13636 5.234 8.757 7.458 -1.4763 -0.4042 1.2282 + 146THR CA13637 5.405 8.655 7.536 1.1810 -1.0216 -0.1632 + 146THR HA13638 5.419 8.590 7.621 0.7202 -1.1695 -0.2037 + 146THR CB13639 5.499 8.602 7.422 -0.5716 -0.6070 0.1902 + 146THR HB13640 5.453 8.507 7.387 -1.6688 -0.4364 1.0967 + 146THR OG113641 5.632 8.584 7.471 0.0392 -0.3847 -0.3762 + 146THR HG113642 5.694 8.598 7.399 2.1603 0.4932 1.5072 + 146THR CG213643 5.500 8.705 7.306 -0.4757 0.2592 0.0791 + 146THR HG2113644 5.540 8.805 7.336 -1.1312 1.6482 -3.2548 + 146THR HG2213645 5.394 8.724 7.279 -2.1295 -0.8398 4.7240 + 146THR HG2313646 5.551 8.666 7.216 0.2290 -0.3657 0.7315 + 146THR C13647 5.452 8.784 7.587 -0.1219 -0.1687 0.3864 + 146THR O13648 5.401 8.889 7.552 -0.2383 0.4212 0.3669 + 147LEU N13649 5.560 8.791 7.671 0.7103 0.1126 0.4151 + 147LEU HN13650 5.598 8.709 7.714 -0.2702 -0.1904 0.7222 + 147LEU CA13651 5.606 8.923 7.710 -0.3897 -0.1100 -0.8097 + 147LEU HA13652 5.569 9.007 7.652 3.7134 0.6239 -2.7656 + 147LEU CB13653 5.594 8.961 7.862 -0.0399 -0.3763 -0.0391 + 147LEU HB113654 5.657 9.048 7.888 0.1449 -0.7710 0.8498 + 147LEU HB213655 5.649 8.884 7.921 0.3867 -1.1157 -1.3482 + 147LEU CG13656 5.451 8.972 7.925 -0.4412 0.3765 -0.4361 + 147LEU HG13657 5.397 8.874 7.927 0.2495 -0.0038 1.4508 + 147LEU CD113658 5.453 9.017 8.076 0.1972 -0.7804 -0.1057 + 147LEU HD1113659 5.507 9.113 8.085 -2.4114 0.6971 0.8802 + 147LEU HD1213660 5.504 8.947 8.146 1.1758 -2.6376 -2.5191 + 147LEU HD1313661 5.348 9.026 8.111 -0.4790 3.4063 -2.4903 + 147LEU CD213662 5.370 9.074 7.849 -0.0428 0.9006 0.0289 + 147LEU HD2113663 5.268 9.091 7.889 -0.0078 1.8709 -0.2710 + 147LEU HD2213664 5.357 9.051 7.741 1.8516 -0.2370 -0.0176 + 147LEU HD2313665 5.420 9.172 7.862 1.2939 -0.0120 2.2555 + 147LEU C13666 5.753 8.930 7.679 0.7839 -0.0028 -0.2882 + 147LEU O13667 5.829 8.834 7.705 -0.1643 0.4260 0.6461 + 148THR N13668 5.796 9.044 7.628 -0.1430 0.2437 -0.5123 + 148THR HN13669 5.729 9.110 7.596 0.2199 1.4906 1.1667 + 148THR CA13670 5.936 9.085 7.605 -0.0310 -0.0953 -0.3020 + 148THR HA13671 5.985 9.012 7.542 -2.7431 -1.3874 -1.0746 + 148THR CB13672 5.949 9.221 7.544 -0.0480 -0.0274 0.5122 + 148THR HB13673 5.922 9.303 7.614 1.8067 -0.7232 2.1431 + 148THR OG113674 5.884 9.227 7.421 -0.2955 0.4395 0.1532 + 148THR HG113675 5.911 9.309 7.378 0.1124 0.4898 0.4979 + 148THR CG213676 6.098 9.243 7.508 -0.5562 0.0252 -1.1112 + 148THR HG2113677 6.110 9.326 7.434 1.5679 1.7064 0.9484 + 148THR HG2213678 6.149 9.152 7.470 1.7203 -0.4711 2.5781 + 148THR HG2313679 6.160 9.281 7.592 -0.7281 -1.5541 -0.2352 + 148THR C13680 6.006 9.087 7.738 0.1111 0.2366 0.1735 + 148THR O13681 6.118 9.043 7.745 0.2206 -0.8203 0.0103 + 149ILE N13682 5.948 9.138 7.846 -0.2108 -0.9018 0.5904 + 149ILE HN13683 5.866 9.191 7.824 0.9793 0.3027 -1.1231 + 149ILE CA13684 5.999 9.144 7.983 0.0712 -0.1810 0.2772 + 149ILE HA13685 6.068 9.061 7.990 -0.1336 -0.2647 1.3973 + 149ILE CB13686 6.069 9.272 8.020 -0.6018 0.0882 -0.4161 + 149ILE HB13687 5.989 9.345 8.045 0.9172 1.2226 1.3680 + 149ILE CG213688 6.142 9.264 8.155 0.5830 -0.5182 -0.1061 + 149ILE HG2113689 6.220 9.185 8.156 -0.2077 -1.3146 1.3148 + 149ILE HG2213690 6.077 9.217 8.232 -1.9463 -1.9000 -2.8962 + 149ILE HG2313691 6.189 9.355 8.198 -1.4687 -0.9776 3.5072 + 149ILE CG113692 6.153 9.338 7.911 -0.7471 -0.8877 0.5688 + 149ILE HG1113693 6.188 9.259 7.840 -0.2418 -1.1523 1.1063 + 149ILE HG1213694 6.243 9.394 7.944 0.2999 -1.5616 -1.0344 + 149ILE CD13695 6.074 9.443 7.828 -0.1216 -0.4295 -0.1153 + 149ILE HD113696 6.051 9.532 7.890 -1.1533 -0.3769 -0.5598 + 149ILE HD213697 5.986 9.395 7.779 -2.3099 3.0125 0.0664 + 149ILE HD313698 6.135 9.482 7.743 -0.6355 -1.8020 -1.1553 + 149ILE C13699 5.886 9.109 8.078 0.2857 0.2348 -0.5210 + 149ILE O13700 5.775 9.159 8.066 -0.1391 0.9626 0.4425 + 150VAL N13701 5.911 9.017 8.173 0.8387 -0.0671 0.3699 + 150VAL HN13702 6.006 9.005 8.201 0.2067 0.5865 3.1184 + 150VAL CA13703 5.811 8.980 8.273 0.2219 0.0820 -0.6556 + 150VAL HA13704 5.721 8.952 8.220 -0.3158 0.4212 0.0540 + 150VAL CB13705 5.848 8.866 8.367 -0.3062 0.3354 -0.1682 + 150VAL HB13706 5.772 8.846 8.446 0.9286 0.9394 1.2303 + 150VAL CG113707 5.865 8.741 8.280 0.6646 -0.1682 0.3596 + 150VAL HG1113708 5.887 8.652 8.343 1.2231 -0.8219 -0.7360 + 150VAL HG1213709 5.939 8.749 8.197 0.4653 -1.0300 0.0820 + 150VAL HG1313710 5.767 8.719 8.233 0.3012 0.3894 0.8414 + 150VAL CG213711 5.984 8.869 8.443 0.1735 -0.2520 0.7640 + 150VAL HG2113712 6.002 8.958 8.507 -2.4324 1.9793 -1.3893 + 150VAL HG2213713 6.077 8.867 8.382 1.2804 -0.9731 2.3903 + 150VAL HG2313714 5.986 8.773 8.499 -0.2767 -0.5697 0.2387 + 150VAL C13715 5.773 9.103 8.369 -0.9026 -0.3264 0.4520 + 150VAL O13716 5.855 9.190 8.396 0.2597 0.7963 0.5282 + 151ALA N13717 5.649 9.102 8.428 -0.0093 0.3512 0.2732 + 151ALA HN13718 5.595 9.019 8.414 2.1904 -0.9156 -1.3547 + 151ALA CA13719 5.606 9.191 8.529 0.4280 0.1159 -0.4206 + 151ALA HA13720 5.674 9.275 8.531 1.7430 -0.9305 -0.1207 + 151ALA CB13721 5.468 9.253 8.496 -0.2547 0.0249 1.0737 + 151ALA HB113722 5.423 9.297 8.588 -0.7820 0.7735 0.4664 + 151ALA HB213723 5.395 9.175 8.466 -0.2990 0.1817 0.7764 + 151ALA HB313724 5.484 9.333 8.421 -1.6095 0.2179 0.9775 + 151ALA C13725 5.584 9.113 8.656 -0.1519 0.9580 0.0873 + 151ALA O13726 5.479 9.041 8.661 -0.4757 -0.0162 0.7978 + 152PRO N13727 5.668 9.124 8.762 -0.2720 -0.4911 -0.0532 + 152PRO CD13728 5.806 9.182 8.745 -0.1983 -0.0991 -0.4586 + 152PRO HD113729 5.794 9.292 8.740 1.6074 0.2687 1.8010 + 152PRO HD213730 5.863 9.142 8.658 2.6019 -0.8768 1.5547 + 152PRO CA13731 5.656 9.038 8.875 0.6554 0.1947 0.3202 + 152PRO HA13732 5.604 8.945 8.860 1.6629 -0.8496 2.7358 + 152PRO CB13733 5.806 9.017 8.916 -0.8467 -1.0214 -0.4071 + 152PRO HB113734 5.849 8.943 8.845 -0.9957 -1.1456 -0.3682 + 152PRO HB213735 5.819 8.982 9.021 -0.8953 -1.1081 -0.4290 + 152PRO CG13736 5.879 9.147 8.874 -0.0603 0.6922 0.2079 + 152PRO HG113737 5.874 9.228 8.950 0.5887 0.4335 0.5251 + 152PRO HG213738 5.985 9.117 8.862 -0.7050 -1.4464 -0.7096 + 152PRO C13739 5.595 9.112 8.995 -0.1781 0.6269 0.1457 + 152PRO O13740 5.569 9.053 9.100 0.0957 -0.2026 -0.0825 + 153GLY N13741 5.565 9.245 8.978 0.4694 0.5320 -0.5616 + 153GLY HN13742 5.581 9.289 8.891 -2.8686 -0.1220 -1.6444 + 153GLY CA13743 5.513 9.334 9.090 0.3466 -0.6092 0.8083 + 153GLY HA113744 5.483 9.285 9.182 -1.3327 2.1176 1.8411 + 153GLY HA213745 5.436 9.403 9.060 0.1019 -0.8799 0.8047 + 153GLY C13746 5.624 9.418 9.138 -0.8256 0.3448 -0.9252 + 153GLY O13747 5.740 9.389 9.110 -0.0070 0.4859 -0.3681 + 154PRO N13748 5.593 9.520 9.213 -0.4242 0.0859 0.8861 + 154PRO CD13749 5.455 9.544 9.264 0.3463 -0.0013 0.4206 + 154PRO HD113750 5.437 9.455 9.328 -0.9843 -0.5795 -0.7102 + 154PRO HD213751 5.380 9.558 9.183 0.0219 0.8267 0.8501 + 154PRO CA13752 5.695 9.597 9.296 0.2876 -0.1925 0.4232 + 154PRO HA13753 5.741 9.670 9.232 -0.3326 0.3387 0.5689 + 154PRO CB13754 5.604 9.661 9.406 0.1828 -0.3603 0.1427 + 154PRO HB113755 5.643 9.764 9.420 1.6402 -0.6718 -1.2444 + 154PRO HB213756 5.625 9.602 9.497 2.0272 -2.8188 -1.7283 + 154PRO CG13757 5.459 9.666 9.353 -0.2512 -0.5701 -0.4169 + 154PRO HG113758 5.386 9.656 9.436 0.2706 -0.3038 0.0776 + 154PRO HG213759 5.445 9.758 9.291 -1.0395 -1.4671 -1.6214 + 154PRO C13760 5.803 9.508 9.351 0.4557 -0.4583 0.2332 + 154PRO O13761 5.776 9.399 9.399 0.7394 0.3554 -0.4263 + 155HSD N13762 5.926 9.561 9.346 0.5869 0.0384 -0.3259 + 155HSD HN13763 5.936 9.655 9.316 -0.6311 0.3939 0.3165 + 155HSD CA13764 6.051 9.512 9.410 -1.0440 -0.6366 0.6491 + 155HSD HA13765 6.120 9.595 9.402 0.8790 -2.2490 -0.4678 + 155HSD CB13766 6.039 9.471 9.557 -0.1383 0.0352 0.1031 + 155HSD HB113767 6.141 9.455 9.597 0.4834 0.8964 -1.0434 + 155HSD HB213768 5.980 9.379 9.574 1.9438 -0.7724 3.8556 + 155HSD ND113769 5.982 9.570 9.790 0.4186 0.0569 0.2184 + 155HSD HD113770 6.022 9.494 9.841 -2.0161 -2.0175 -0.7421 + 155HSD CG13771 5.979 9.585 9.650 0.1709 -0.5560 0.1825 + 155HSD CE113772 5.930 9.683 9.837 0.4671 0.7900 0.7601 + 155HSD HE113773 5.910 9.699 9.943 -2.8209 -0.3167 0.3997 + 155HSD NE213774 5.905 9.773 9.746 -0.0056 0.5275 0.1019 + 155HSD CD213775 5.930 9.710 9.627 -0.1416 0.1029 -0.0057 + 155HSD HD213776 5.915 9.760 9.532 1.0262 0.2982 -0.1051 + 155HSD C13777 6.116 9.403 9.318 -0.5319 -0.1600 -0.6364 + 155HSD O13778 6.189 9.320 9.373 -0.8541 -0.3980 0.5452 + 156GLY N13779 6.095 9.399 9.185 0.2222 -0.0281 1.1200 + 156GLY HN13780 6.038 9.466 9.138 1.6058 1.3105 1.2608 + 156GLY CA13781 6.156 9.296 9.105 -0.4091 0.2241 -0.0929 + 156GLY HA113782 6.116 9.293 9.004 -1.2215 1.5121 0.1679 + 156GLY HA213783 6.136 9.205 9.160 3.2230 -1.2186 -0.8422 + 156GLY C13784 6.305 9.302 9.091 -0.3499 0.2972 -0.4488 + 156GLY O13785 6.363 9.413 9.097 -0.0751 0.4071 -0.1077 + 157PRO N13786 6.372 9.185 9.060 -0.5390 0.1134 -0.2760 + 157PRO CD13787 6.316 9.053 9.079 -0.1510 -0.6441 -0.6320 + 157PRO HD113788 6.244 9.039 8.996 0.5648 2.0593 -1.8131 + 157PRO HD213789 6.268 9.028 9.176 0.2893 0.8975 0.0191 + 157PRO CA13790 6.504 9.185 8.990 -0.2980 0.2731 -1.1109 + 157PRO HA13791 6.588 9.197 9.057 0.8189 -1.7259 -2.0587 + 157PRO CB13792 6.525 9.037 8.946 0.2313 0.0426 -0.1751 + 157PRO HB113793 6.633 9.012 8.944 0.0490 -0.7734 -0.0101 + 157PRO HB213794 6.487 9.026 8.842 -0.4512 -2.0624 0.2443 + 157PRO CG13795 6.434 8.958 9.042 0.3124 -0.5305 0.4880 + 157PRO HG113796 6.391 8.864 9.002 -3.1862 0.9295 0.4588 + 157PRO HG213797 6.486 8.946 9.140 -2.1166 -0.1896 1.8958 + 157PRO C13798 6.527 9.279 8.876 0.1639 -0.5012 -0.4170 + 157PRO O13799 6.438 9.312 8.796 -0.3203 -0.3997 0.2773 + 158THR N13800 6.648 9.339 8.863 -0.2135 0.2260 0.4094 + 158THR HN13801 6.726 9.320 8.921 0.1909 -4.1217 -1.1445 + 158THR CA13802 6.672 9.438 8.759 -0.2647 -0.0822 -0.2057 + 158THR HA13803 6.581 9.487 8.728 0.6304 1.4182 -0.5642 + 158THR CB13804 6.770 9.549 8.795 1.1032 0.0209 -0.5214 + 158THR HB13805 6.865 9.503 8.830 -0.4556 -0.6516 3.4286 + 158THR OG113806 6.728 9.617 8.913 -0.2754 -0.3388 -0.1169 + 158THR HG113807 6.634 9.635 8.911 0.0796 2.7900 2.3149 + 158THR CG213808 6.781 9.657 8.688 -0.4213 0.0345 0.2883 + 158THR HG2113809 6.826 9.613 8.597 1.7060 1.1586 0.7337 + 158THR HG2213810 6.851 9.736 8.723 1.6717 -1.2863 -0.7525 + 158THR HG2313811 6.681 9.700 8.663 -1.2449 -1.4982 0.8361 + 158THR C13812 6.731 9.369 8.635 0.3102 0.9662 -0.0410 + 158THR O13813 6.850 9.340 8.619 0.0417 0.4010 0.4541 + 159VAL N13814 6.639 9.331 8.545 0.3072 -0.5387 0.0142 + 159VAL HN13815 6.543 9.356 8.552 -0.1993 -2.3646 0.0345 + 159VAL CA13816 6.664 9.235 8.438 -0.4469 0.0516 -0.5166 + 159VAL HA13817 6.768 9.225 8.408 -1.1482 -1.9816 -2.5796 + 159VAL CB13818 6.611 9.089 8.482 0.4494 0.5192 0.5838 + 159VAL HB13819 6.624 9.015 8.401 -0.6942 -1.7466 2.3621 + 159VAL CG113820 6.694 9.042 8.601 -0.1515 0.3063 0.1190 + 159VAL HG1113821 6.804 9.045 8.587 0.1182 2.2242 2.1095 + 159VAL HG1213822 6.660 8.945 8.642 -0.2897 0.0105 -0.6708 + 159VAL HG1313823 6.672 9.108 8.687 0.8437 -0.7602 1.2147 + 159VAL CG213824 6.460 9.080 8.513 -0.0393 0.0483 0.1921 + 159VAL HG2113825 6.428 8.974 8.501 2.3015 -0.6485 -0.4118 + 159VAL HG2213826 6.410 9.142 8.436 2.3921 1.3005 -0.4934 + 159VAL HG2313827 6.441 9.131 8.609 -1.4518 0.7816 -0.4394 + 159VAL C13828 6.602 9.279 8.305 -0.5021 0.1863 0.4312 + 159VAL O13829 6.585 9.204 8.217 0.2201 -0.2392 0.4809 + 160ILE N13830 6.573 9.409 8.291 -0.2229 -0.0640 0.2243 + 160ILE HN13831 6.595 9.476 8.362 -0.7743 0.6665 -0.2781 + 160ILE CA13832 6.490 9.462 8.187 0.6946 -0.4841 -0.1099 + 160ILE HA13833 6.397 9.407 8.184 0.1421 0.3812 -3.4982 + 160ILE CB13834 6.436 9.606 8.220 0.8107 0.2497 0.1602 + 160ILE HB13835 6.517 9.682 8.214 -1.2759 2.5500 -0.8179 + 160ILE CG213836 6.328 9.648 8.115 -0.5472 -0.0651 -0.0172 + 160ILE HG2113837 6.278 9.743 8.145 0.2029 0.3304 0.0226 + 160ILE HG2213838 6.257 9.569 8.085 2.1582 -1.7518 -2.5280 + 160ILE HG2313839 6.372 9.681 8.019 -0.7942 0.8998 0.1846 + 160ILE CG113840 6.380 9.608 8.360 0.7738 -0.2455 -0.5647 + 160ILE HG1113841 6.339 9.509 8.391 3.0875 -0.6295 1.5998 + 160ILE HG1213842 6.299 9.682 8.350 0.8824 -0.1052 -0.4085 + 160ILE CD13843 6.478 9.656 8.471 -0.1102 -0.3010 0.4138 + 160ILE HD113844 6.510 9.761 8.451 0.7137 -0.1023 2.4522 + 160ILE HD213845 6.569 9.593 8.468 -0.6327 -1.0985 0.8947 + 160ILE HD313846 6.425 9.648 8.569 1.9019 -1.2585 1.4978 + 160ILE C13847 6.552 9.451 8.046 1.1304 -0.8558 -0.9439 + 160ILE O13848 6.490 9.392 7.956 0.1809 0.3552 0.9531 + 161GLY N13849 6.676 9.494 8.033 -0.3744 0.2524 0.1223 + 161GLY HN13850 6.724 9.545 8.104 1.4618 -1.4807 0.2213 + 161GLY CA13851 6.742 9.483 7.904 0.1476 -0.4339 -0.1635 + 161GLY HA113852 6.821 9.557 7.898 -0.8045 0.7503 1.3267 + 161GLY HA213853 6.668 9.504 7.828 1.1056 0.3038 -0.9156 + 161GLY C13854 6.808 9.348 7.872 0.6446 -0.1157 -0.2495 + 161GLY O13855 6.834 9.313 7.758 0.1143 0.1405 0.8002 + 162LEU N13856 6.842 9.281 7.979 -0.1303 -0.2718 -0.3768 + 162LEU HN13857 6.836 9.320 8.071 1.1022 -0.2820 -0.2784 + 162LEU CA13858 6.879 9.137 7.980 -0.7937 -0.3049 -0.1563 + 162LEU HA13859 6.966 9.117 7.920 -1.0341 -0.8686 -0.3265 + 162LEU CB13860 6.902 9.089 8.131 -0.0651 -0.1426 0.3928 + 162LEU HB113861 6.827 9.143 8.191 0.6301 2.1046 -0.6599 + 162LEU HB213862 6.996 9.128 8.174 -0.1438 2.0552 -1.2601 + 162LEU CG13863 6.901 8.935 8.163 -0.5160 0.1472 0.3013 + 162LEU HG13864 6.792 8.912 8.161 -0.2938 -0.9486 0.3693 + 162LEU CD113865 6.990 8.855 8.072 0.9985 0.2850 -0.0340 + 162LEU HD1113866 6.989 8.751 8.112 -1.2145 -0.3098 -1.4262 + 162LEU HD1213867 7.092 8.897 8.068 1.7147 -1.1201 1.8124 + 162LEU HD1313868 6.948 8.857 7.969 0.3706 -0.8337 0.1825 + 162LEU CD213869 6.941 8.908 8.305 0.5910 0.4459 -1.1234 + 162LEU HD2113870 6.884 8.979 8.369 1.5652 -1.1266 1.6425 + 162LEU HD2213871 7.048 8.931 8.325 0.3639 1.2448 -0.7811 + 162LEU HD2313872 6.924 8.802 8.332 -0.2163 0.6537 -0.7917 + 162LEU C13873 6.768 9.045 7.917 0.6554 -0.6711 -0.6225 + 162LEU O13874 6.781 8.972 7.822 -0.5768 0.6484 0.0258 + 163GLU N13875 6.647 9.066 7.969 0.1892 -0.2014 0.4929 + 163GLU HN13876 6.634 9.137 8.038 2.9888 3.1166 -2.0230 + 163GLU CA13877 6.533 9.009 7.899 0.0046 -0.0211 0.4086 + 163GLU HA13878 6.553 8.904 7.884 0.4313 0.1522 -0.2675 + 163GLU CB13879 6.404 9.027 7.979 0.2661 0.0003 0.3090 + 163GLU HB113880 6.320 8.999 7.912 1.5308 0.5911 -1.6106 + 163GLU HB213881 6.388 9.131 8.014 -0.7068 0.0701 -0.2891 + 163GLU CG13882 6.407 8.930 8.103 0.4751 0.4351 0.4148 + 163GLU HG113883 6.307 8.942 8.151 0.9699 -0.1358 1.6307 + 163GLU HG213884 6.481 8.961 8.180 0.0752 -0.7203 1.2887 + 163GLU CD13885 6.421 8.784 8.061 0.3753 0.3947 -0.0309 + 163GLU OE113886 6.525 8.723 8.092 -0.0800 0.5275 -0.5247 + 163GLU OE213887 6.320 8.725 8.009 -0.0068 0.4328 -0.1026 + 163GLU C13888 6.511 9.059 7.760 0.1267 0.2599 0.1306 + 163GLU O13889 6.481 8.972 7.677 0.1871 -0.5875 -0.4298 + 164THR N13890 6.528 9.188 7.726 -0.2657 -0.2398 -0.2260 + 164THR HN13891 6.555 9.262 7.787 -0.7108 0.1333 -0.4814 + 164THR CA13892 6.513 9.226 7.589 0.1250 0.9810 -0.2729 + 164THR HA13893 6.409 9.206 7.565 -0.1227 0.5924 1.0238 + 164THR CB13894 6.541 9.374 7.584 -0.1169 0.3930 1.1160 + 164THR HB13895 6.642 9.407 7.614 -0.1859 -0.1105 1.9324 + 164THR OG113896 6.460 9.443 7.675 0.0380 -0.1279 0.3444 + 164THR HG113897 6.457 9.396 7.759 -0.3615 -0.8851 -0.0721 + 164THR CG213898 6.509 9.440 7.444 0.2565 0.6318 0.3470 + 164THR HG2113899 6.522 9.550 7.439 -2.6001 0.9812 -2.9067 + 164THR HG2213900 6.401 9.429 7.419 0.4445 2.6517 -1.6679 + 164THR HG2313901 6.565 9.393 7.361 -0.2181 0.1958 0.2705 + 164THR C13902 6.613 9.161 7.486 0.3253 -0.6198 -0.1138 + 164THR O13903 6.578 9.129 7.368 -0.0806 0.7799 -0.1866 + 165ASN N13904 6.744 9.149 7.528 -0.4079 0.2836 0.1610 + 165ASN HN13905 6.772 9.178 7.619 -1.0399 -0.7690 0.7096 + 165ASN CA13906 6.857 9.097 7.452 0.3910 0.1422 0.4133 + 165ASN HA13907 6.864 9.156 7.361 -0.1213 -0.5407 -0.0781 + 165ASN CB13908 6.995 9.094 7.529 -0.1974 -0.1594 -0.2947 + 165ASN HB113909 7.075 9.052 7.465 -2.0356 -2.3578 -1.3217 + 165ASN HB213910 6.997 9.043 7.627 -0.1019 0.8358 0.2343 + 165ASN CG13911 7.023 9.245 7.553 -0.3584 -0.0270 0.0720 + 165ASN OD113912 6.976 9.330 7.483 0.4152 0.1113 0.3554 + 165ASN ND213913 7.123 9.272 7.643 0.4084 -0.3112 -0.2504 + 165ASN HD2113914 7.147 9.366 7.669 -1.4551 0.0900 0.1528 + 165ASN HD2213915 7.148 9.201 7.709 2.2564 0.9857 0.5218 + 165ASN C13916 6.815 8.961 7.411 -0.5143 -0.1068 -0.4022 + 165ASN O13917 6.811 8.938 7.291 0.0296 0.2878 0.4310 + 166GLN N13918 6.776 8.874 7.505 0.0281 -0.5363 0.1822 + 166GLN HN13919 6.766 8.906 7.599 -0.3115 -1.6807 0.5568 + 166GLN CA13920 6.732 8.743 7.480 0.0091 -0.3711 -0.0696 + 166GLN HA13921 6.809 8.691 7.424 0.4163 1.0616 -0.8796 + 166GLN CB13922 6.712 8.663 7.608 -0.0721 0.6953 0.5440 + 166GLN HB113923 6.660 8.566 7.590 -0.1845 0.8317 0.1253 + 166GLN HB213924 6.647 8.719 7.678 -1.9167 0.0654 -0.6058 + 166GLN CG13925 6.848 8.620 7.683 -0.4092 -0.0904 -0.3024 + 166GLN HG113926 6.829 8.557 7.772 1.7464 2.4238 2.0914 + 166GLN HG213927 6.909 8.707 7.712 -0.2013 -0.1832 -0.4540 + 166GLN CD13928 6.941 8.522 7.603 0.8090 0.2419 0.9669 + 166GLN OE113929 6.904 8.442 7.511 -0.4185 -0.0840 -0.4806 + 166GLN NE213930 7.074 8.541 7.629 -0.5420 -0.2519 0.3331 + 166GLN HE2113931 7.137 8.471 7.595 -0.0805 0.2340 0.1851 + 166GLN HE2213932 7.110 8.603 7.698 -2.1496 2.6051 -1.2406 + 166GLN C13933 6.609 8.730 7.389 -0.3302 -0.1584 -0.5336 + 166GLN O13934 6.613 8.653 7.290 -0.6173 -0.5981 -0.4053 + 167ALA N13935 6.502 8.818 7.408 -0.6491 -0.0399 -0.4943 + 167ALA HN13936 6.505 8.875 7.489 -0.2221 1.5503 -1.5725 + 167ALA CA13937 6.382 8.819 7.321 0.5111 -0.7721 -0.4004 + 167ALA HA13938 6.342 8.718 7.325 0.7939 -0.8768 -0.1236 + 167ALA CB13939 6.279 8.919 7.384 -0.1645 0.0124 -0.0409 + 167ALA HB113940 6.319 9.022 7.387 1.5241 -0.6310 1.4032 + 167ALA HB213941 6.250 8.877 7.483 -0.2613 0.7927 0.2620 + 167ALA HB313942 6.184 8.916 7.325 0.9935 -1.1613 -1.9555 + 167ALA C13943 6.417 8.852 7.178 0.0393 0.1445 0.4252 + 167ALA O13944 6.364 8.784 7.089 0.0460 -0.4394 -0.3372 + 168LEU N13945 6.496 8.953 7.155 -0.6287 -0.5985 -0.0231 + 168LEU HN13946 6.532 9.002 7.235 -0.3404 -0.5527 -0.1843 + 168LEU CA13947 6.538 9.009 7.029 0.1106 -0.4963 -0.2477 + 168LEU HA13948 6.455 9.036 6.965 1.0312 2.4314 -0.3606 + 168LEU CB13949 6.625 9.137 7.051 -0.6766 0.0739 -0.0665 + 168LEU HB113950 6.713 9.113 7.114 -0.9544 1.6835 0.9883 + 168LEU HB213951 6.565 9.199 7.120 0.2249 0.0529 0.7709 + 168LEU CG13952 6.674 9.225 6.927 -0.2561 -0.2796 -0.3838 + 168LEU HG13953 6.745 9.163 6.868 0.5649 0.0551 0.2390 + 168LEU CD113954 6.564 9.268 6.835 -0.3913 0.1482 -0.3312 + 168LEU HD1113955 6.502 9.181 6.803 -1.1177 0.9241 -1.1015 + 168LEU HD1213956 6.616 9.309 6.745 0.0326 0.6945 0.1543 + 168LEU HD1313957 6.499 9.348 6.877 -3.8140 -0.5581 -3.6657 + 168LEU CD213958 6.751 9.346 6.987 0.0198 0.0144 -0.7824 + 168LEU HD2113959 6.798 9.399 6.902 1.0050 0.1615 -0.1572 + 168LEU HD2213960 6.840 9.312 7.043 -0.2637 -1.8825 -1.3995 + 168LEU HD2313961 6.679 9.411 7.042 0.9170 -0.9332 1.6400 + 168LEU C13962 6.613 8.913 6.960 0.4606 -0.0709 0.4759 + 168LEU O13963 6.582 8.886 6.841 0.2976 -0.0085 -0.3416 + 169TRP N13964 6.708 8.842 7.025 0.3369 0.3296 -0.1551 + 169TRP HN13965 6.726 8.870 7.119 -0.4972 1.7388 -0.3789 + 169TRP CA13966 6.795 8.730 6.972 0.5610 0.1266 0.2400 + 169TRP HA13967 6.832 8.772 6.880 -2.2940 0.2829 -0.9495 + 169TRP CB13968 6.904 8.687 7.075 -0.1852 -0.8065 -0.4751 + 169TRP HB113969 6.842 8.672 7.166 -1.7785 0.4117 -1.3240 + 169TRP HB213970 6.974 8.773 7.080 -3.0688 1.6755 0.2322 + 169TRP CG13971 6.973 8.560 7.042 -0.1707 0.2503 0.0548 + 169TRP CD113972 7.006 8.464 7.129 -0.2064 -0.1397 -0.6846 + 169TRP HD113973 6.990 8.473 7.235 -4.7791 -2.0486 -0.9882 + 169TRP NE113974 7.074 8.364 7.062 -0.5877 0.0467 -0.3743 + 169TRP HE113975 7.086 8.271 7.090 -1.0444 -0.0773 -0.5757 + 169TRP CE213976 7.089 8.396 6.932 -0.0861 0.4521 0.1885 + 169TRP CD213977 7.032 8.522 6.908 0.3155 -0.1369 0.2039 + 169TRP CE313978 7.042 8.576 6.782 -0.2176 0.1005 0.9965 + 169TRP HE313979 7.000 8.673 6.761 0.5715 0.2118 -0.1745 + 169TRP CZ313980 7.111 8.502 6.682 -0.0713 -0.6620 -0.5383 + 169TRP HZ313981 7.128 8.557 6.590 -0.6099 0.0882 -0.1974 + 169TRP CZ213982 7.157 8.324 6.837 0.4114 -0.5079 0.0161 + 169TRP HZ213983 7.207 8.234 6.870 2.5798 1.1980 1.6692 + 169TRP CH213984 7.173 8.379 6.711 -0.5775 0.4270 0.1373 + 169TRP HH213985 7.231 8.324 6.638 0.5932 1.9673 -0.1414 + 169TRP C13986 6.706 8.608 6.924 0.6046 0.6197 -0.8009 + 169TRP O13987 6.716 8.553 6.815 -0.0919 0.9932 -0.2088 + 170LEU N13988 6.619 8.568 7.016 -0.7709 -0.5881 0.0822 + 170LEU HN13989 6.620 8.603 7.110 -0.5017 2.9081 -1.0583 + 170LEU CA13990 6.528 8.457 6.995 1.0284 0.4279 -0.2522 + 170LEU HA13991 6.576 8.370 6.953 2.8080 0.7275 1.0373 + 170LEU CB13992 6.469 8.402 7.124 0.0111 0.7813 -0.9736 + 170LEU HB113993 6.380 8.337 7.115 1.3779 -1.0757 -1.8627 + 170LEU HB213994 6.439 8.486 7.190 1.1434 0.4199 0.0390 + 170LEU CG13995 6.568 8.292 7.193 0.2770 -0.3209 -0.0710 + 170LEU HG13996 6.673 8.330 7.194 1.1644 -2.5629 1.4437 + 170LEU CD113997 6.515 8.268 7.332 0.1873 0.2809 0.3709 + 170LEU HD1113998 6.569 8.183 7.380 0.9480 0.8323 0.5062 + 170LEU HD1213999 6.407 8.242 7.333 0.2558 -0.3055 3.5517 + 170LEU HD1314000 6.532 8.351 7.404 -0.6566 -0.3144 1.2835 + 170LEU CD214001 6.548 8.162 7.108 0.1075 -0.1672 -0.0806 + 170LEU HD2114002 6.642 8.107 7.129 1.3874 2.6976 2.5476 + 170LEU HD2214003 6.535 8.173 6.998 -2.1769 -1.4726 -0.0012 + 170LEU HD2314004 6.462 8.107 7.152 -0.8243 -1.0661 -2.8446 + 170LEU C14005 6.424 8.482 6.887 -0.4508 0.6326 0.2555 + 170LEU O14006 6.406 8.388 6.806 -0.1840 -0.7135 0.1307 + 171GLU N14007 6.368 8.601 6.872 0.1833 -0.7840 -0.1245 + 171GLU HN14008 6.385 8.665 6.947 -0.1831 -1.4626 0.5633 + 171GLU CA14009 6.309 8.647 6.752 0.3678 0.2604 -0.1106 + 171GLU HA14010 6.233 8.571 6.739 0.5430 0.2120 -0.8764 + 171GLU CB14011 6.247 8.791 6.766 0.0025 0.9990 -0.5162 + 171GLU HB114012 6.212 8.812 6.663 1.0487 -2.3623 -1.6909 + 171GLU HB214013 6.327 8.863 6.793 0.2102 0.8330 -0.6818 + 171GLU CG14014 6.117 8.793 6.850 0.5721 0.0231 -0.3796 + 171GLU HG114015 6.077 8.895 6.866 -1.6089 -0.5734 -1.6424 + 171GLU HG214016 6.158 8.761 6.949 2.2072 0.9981 -0.7077 + 171GLU CD14017 5.997 8.709 6.808 0.0785 -0.2290 -0.1519 + 171GLU OE114018 5.970 8.601 6.866 0.0587 -0.4705 0.0937 + 171GLU OE214019 5.917 8.762 6.732 0.1565 0.3090 0.2683 + 171GLU C14020 6.389 8.637 6.622 -0.8589 0.2627 0.4496 + 171GLU O14021 6.340 8.589 6.517 -0.0993 0.0389 -0.1245 + 172ILE N14022 6.519 8.669 6.628 -0.4992 -0.5150 -0.7557 + 172ILE HN14023 6.554 8.704 6.714 -0.7196 -3.6304 0.7540 + 172ILE CA14024 6.621 8.655 6.525 0.3931 -0.0868 -0.6474 + 172ILE HA14025 6.566 8.697 6.442 1.5804 1.6395 -0.5885 + 172ILE CB14026 6.748 8.744 6.545 -0.6255 0.6126 -0.6301 + 172ILE HB14027 6.788 8.714 6.644 -0.6763 -1.7476 -1.2477 + 172ILE CG214028 6.864 8.707 6.442 0.0145 -0.2764 0.1470 + 172ILE HG2114029 6.831 8.691 6.338 -0.9724 -0.3530 0.4591 + 172ILE HG2214030 6.912 8.613 6.475 -0.7058 0.7217 4.8954 + 172ILE HG2314031 6.945 8.784 6.438 0.2397 -0.5709 -1.8007 + 172ILE CG114032 6.719 8.892 6.545 -0.5502 -0.1426 -0.2320 + 172ILE HG1114033 6.632 8.921 6.607 1.1219 1.7263 1.3607 + 172ILE HG1214034 6.695 8.925 6.442 -2.8475 -0.7469 0.0482 + 172ILE CD14035 6.836 8.973 6.594 -0.1100 0.9232 -0.0473 + 172ILE HD114036 6.933 8.966 6.540 0.3034 0.7854 0.6978 + 172ILE HD214037 6.852 8.952 6.702 1.1350 -1.3704 -0.6241 + 172ILE HD314038 6.802 9.078 6.581 -2.3161 0.2955 0.1357 + 172ILE C14039 6.649 8.514 6.476 -0.1987 0.1021 -0.4440 + 172ILE O14040 6.628 8.481 6.360 0.0647 -0.2979 -0.4918 + 173ILE N14041 6.688 8.425 6.566 -0.2036 -0.1966 -0.5160 + 173ILE HN14042 6.688 8.449 6.663 1.0203 -0.5545 -0.4126 + 173ILE CA14043 6.721 8.287 6.525 0.0372 -0.9253 0.2979 + 173ILE HA14044 6.789 8.291 6.441 -0.7190 -1.7808 -0.3737 + 173ILE CB14045 6.814 8.220 6.620 0.4981 0.2043 -0.3346 + 173ILE HB14046 6.905 8.281 6.639 2.2093 -2.0185 -1.0018 + 173ILE CG214047 6.736 8.203 6.753 0.3247 0.0318 -0.7994 + 173ILE HG2114048 6.703 8.307 6.775 0.4715 0.1157 -0.9699 + 173ILE HG2214049 6.799 8.160 6.835 -1.0925 -0.1571 0.2350 + 173ILE HG2314050 6.650 8.133 6.747 1.0754 -0.7675 -3.2750 + 173ILE CG114051 6.865 8.093 6.556 -0.5273 0.2121 -0.2929 + 173ILE HG1114052 6.899 8.127 6.456 -0.4884 -2.1302 -1.1305 + 173ILE HG1214053 6.778 8.025 6.542 -1.8024 1.8393 -0.7003 + 173ILE CD14054 6.978 8.026 6.623 0.8788 -0.2451 0.0612 + 173ILE HD114055 6.992 7.918 6.600 -2.3677 -1.3517 2.5045 + 173ILE HD214056 6.976 8.027 6.734 1.0983 0.7059 0.0627 + 173ILE HD314057 7.075 8.074 6.599 -0.1209 1.1544 -1.4051 + 173ILE C14058 6.604 8.214 6.470 0.2264 0.1784 -0.0157 + 173ILE O14059 6.612 8.138 6.377 -0.2241 0.2747 -0.0047 + 174CYS N14060 6.486 8.225 6.529 -0.5144 0.0587 -0.1658 + 174CYS HN14061 6.475 8.294 6.601 -3.3907 2.9793 -3.0908 + 174CYS CA14062 6.360 8.151 6.495 -0.4965 -0.4301 0.2617 + 174CYS HA14063 6.394 8.054 6.463 -1.1819 -0.1347 -1.4835 + 174CYS CB14064 6.266 8.145 6.610 -0.6934 -0.0479 0.2796 + 174CYS HB114065 6.174 8.089 6.585 1.0384 -2.4319 -1.1215 + 174CYS HB214066 6.240 8.250 6.636 -1.0386 0.1540 -0.8523 + 174CYS SG14067 6.342 8.060 6.753 0.0167 0.3889 -0.0742 + 174CYS HG114068 6.373 8.177 6.805 -0.6907 0.2681 0.6209 + 174CYS C14069 6.296 8.204 6.370 0.1693 -0.2540 0.3116 + 174CYS O14070 6.227 8.129 6.295 -0.3551 0.1939 -0.2877 + 175GLY N14071 6.307 8.334 6.339 -0.6316 0.0175 -0.2253 + 175GLY HN14072 6.360 8.394 6.398 -1.0073 -1.8846 2.2195 + 175GLY CA14073 6.271 8.393 6.215 0.0733 -0.1455 0.5470 + 175GLY HA114074 6.291 8.499 6.210 2.3585 -0.5655 -0.3714 + 175GLY HA214075 6.169 8.361 6.200 -0.4132 1.9966 -1.2570 + 175GLY C14076 6.354 8.337 6.100 -0.1854 -0.0882 0.0701 + 175GLY O14077 6.309 8.305 5.994 0.2237 -0.4184 -0.3740 + 176PHE N14078 6.487 8.324 6.120 0.2531 0.2780 0.0920 + 176PHE HN14079 6.522 8.343 6.211 1.3479 2.5144 -0.7172 + 176PHE CA14080 6.576 8.273 6.016 0.2913 -0.1343 -0.4659 + 176PHE HA14081 6.551 8.331 5.928 -0.2064 0.9576 0.3653 + 176PHE CB14082 6.723 8.316 6.058 0.2844 -0.1035 0.4287 + 176PHE HB114083 6.737 8.268 6.157 0.1362 0.1105 0.5542 + 176PHE HB214084 6.734 8.425 6.075 0.6511 -0.1255 0.3476 + 176PHE CG14085 6.825 8.271 5.960 -0.1886 0.5260 -0.3503 + 176PHE CD114086 6.850 8.334 5.833 -0.0730 0.2502 0.4886 + 176PHE HD114087 6.795 8.420 5.796 0.3068 -0.1443 -1.0867 + 176PHE CE114088 6.929 8.277 5.739 0.1587 -0.0631 0.3395 + 176PHE HE114089 6.944 8.319 5.640 -0.8033 1.1870 0.7093 + 176PHE CZ14090 7.009 8.169 5.773 0.5956 0.1203 0.4911 + 176PHE HZ14091 7.080 8.133 5.700 -0.1684 -0.9956 0.2699 + 176PHE CD214092 6.896 8.156 5.993 1.0081 0.9224 0.4446 + 176PHE HD214093 6.880 8.101 6.085 0.4582 -0.6314 -0.5336 + 176PHE CE214094 6.987 8.106 5.892 -0.1078 0.4011 0.2113 + 176PHE HE214095 7.041 8.013 5.900 0.8897 0.8521 -0.9905 + 176PHE C14096 6.557 8.124 5.990 -0.2891 0.4820 0.6281 + 176PHE O14097 6.540 8.077 5.875 0.6667 -0.1877 -0.2295 + 177VAL N14098 6.536 8.053 6.102 -0.4321 0.5531 -0.7893 + 177VAL HN14099 6.551 8.091 6.194 -0.5888 -0.4690 -0.3332 + 177VAL CA14100 6.491 7.912 6.105 -0.3009 -0.6205 -1.0819 + 177VAL HA14101 6.568 7.865 6.045 -0.4577 1.7467 -3.3422 + 177VAL CB14102 6.490 7.843 6.243 -0.0485 0.2370 -0.1784 + 177VAL HB14103 6.440 7.913 6.314 1.6228 1.6350 -0.3335 + 177VAL CG114104 6.416 7.701 6.247 0.5542 0.6679 -0.0873 + 177VAL HG1114105 6.455 7.647 6.158 -0.4836 1.1154 -0.8264 + 177VAL HG1214106 6.306 7.717 6.248 0.8493 2.9719 0.8744 + 177VAL HG1314107 6.442 7.641 6.337 -1.2868 -0.5829 -0.3436 + 177VAL CG214108 6.635 7.820 6.289 0.3348 -0.2270 -0.6730 + 177VAL HG2114109 6.693 7.748 6.228 1.9265 -1.3206 1.9952 + 177VAL HG2214110 6.633 7.772 6.389 1.6136 -1.2904 -1.1260 + 177VAL HG2314111 6.688 7.918 6.293 0.1460 -0.0661 -1.6841 + 177VAL C14112 6.360 7.895 6.028 -0.3284 -0.4446 0.4409 + 177VAL O14113 6.349 7.817 5.933 0.0617 -0.3118 -0.3792 + 178PHE N14114 6.255 7.982 6.046 0.4447 -0.0246 -0.1375 + 178PHE HN14115 6.255 8.039 6.128 -1.2015 -0.0885 -0.0495 + 178PHE CA14116 6.123 7.965 5.984 -0.4032 -0.1823 0.1788 + 178PHE HA14117 6.101 7.863 6.010 -1.2092 0.6671 3.3786 + 178PHE CB14118 6.025 8.061 6.052 0.4897 0.2053 -0.2025 + 178PHE HB114119 6.054 8.164 6.022 0.0366 0.5001 0.3637 + 178PHE HB214120 6.036 8.047 6.161 1.6903 -1.1929 -0.4693 + 178PHE CG14121 5.878 8.047 6.020 0.4381 0.0602 0.5114 + 178PHE CD114122 5.799 8.145 6.078 -0.3581 -0.0092 0.2077 + 178PHE HD114123 5.842 8.224 6.139 -2.6250 1.6377 -0.1576 + 178PHE CE114124 5.660 8.154 6.055 -0.1473 0.4495 0.5683 + 178PHE HE114125 5.594 8.226 6.101 -0.3485 0.6601 -0.0308 + 178PHE CZ14126 5.599 8.060 5.979 -0.1634 0.0132 -0.1966 + 178PHE HZ14127 5.495 8.063 5.949 0.1814 -0.1141 -1.4753 + 178PHE CD214128 5.817 7.947 5.941 0.0032 -0.1016 -0.6620 + 178PHE HD214129 5.868 7.865 5.892 -0.0265 -1.3611 1.2966 + 178PHE CE214130 5.681 7.958 5.917 -0.4152 -0.1275 0.5059 + 178PHE HE214131 5.640 7.885 5.849 -0.0171 0.9096 -0.8760 + 178PHE C14132 6.127 7.976 5.836 0.4909 0.4452 0.3921 + 178PHE O14133 6.073 7.889 5.762 -0.2643 -0.0855 0.9408 + 179LEU N14134 6.188 8.081 5.782 0.8448 -0.6443 -0.0917 + 179LEU HN14135 6.234 8.146 5.842 -0.3468 -1.5936 1.9438 + 179LEU CA14136 6.205 8.105 5.638 0.0489 0.4883 -0.1180 + 179LEU HA14137 6.106 8.106 5.594 -0.1817 -1.1440 0.3059 + 179LEU CB14138 6.280 8.240 5.610 -0.0378 -0.4159 -0.8857 + 179LEU HB114139 6.304 8.252 5.502 1.5088 2.5179 -0.3204 + 179LEU HB214140 6.375 8.241 5.668 0.1225 0.6342 -1.1347 + 179LEU CG14141 6.203 8.366 5.663 0.6641 0.1595 0.4611 + 179LEU HG14142 6.173 8.345 5.768 0.2889 -2.4474 -0.0778 + 179LEU CD114143 6.309 8.483 5.658 0.2319 -0.2089 -1.0365 + 179LEU HD1114144 6.311 8.533 5.558 -1.1300 0.3497 -0.8081 + 179LEU HD1214145 6.402 8.472 5.717 0.8419 1.0985 -1.6994 + 179LEU HD1314146 6.272 8.566 5.722 2.1165 1.9324 -2.5380 + 179LEU CD214147 6.075 8.387 5.579 -0.4566 0.0302 0.1854 + 179LEU HD2114148 6.039 8.492 5.585 1.3237 0.7018 -0.1344 + 179LEU HD2214149 6.003 8.310 5.614 2.0785 -2.5740 0.0109 + 179LEU HD2314150 6.096 8.367 5.472 -0.2828 2.0460 -0.2008 + 179LEU C14151 6.282 7.986 5.571 -0.1380 -0.5584 0.2790 + 179LEU O14152 6.238 7.936 5.472 0.7358 -0.0230 -0.0423 + 180PHE N14153 6.393 7.939 5.629 -0.7195 -0.1742 0.1050 + 180PHE HN14154 6.425 7.975 5.716 -1.1586 -0.7627 0.5183 + 180PHE CA14155 6.491 7.842 5.573 0.1445 -0.5302 -0.1245 + 180PHE HA14156 6.546 7.886 5.491 -2.5432 1.4504 -0.9977 + 180PHE CB14157 6.602 7.824 5.675 -0.3657 -0.0442 0.0946 + 180PHE HB114158 6.564 7.805 5.778 1.3652 -1.2318 0.5629 + 180PHE HB214159 6.659 7.919 5.683 -1.8449 1.4258 -4.2169 + 180PHE CG14160 6.698 7.710 5.657 -0.2855 0.6206 -0.8674 + 180PHE CD114161 6.775 7.691 5.545 -1.0904 0.5016 0.1230 + 180PHE HD114162 6.781 7.754 5.457 0.7820 1.8290 1.1280 + 180PHE CE114163 6.866 7.584 5.538 0.1575 0.1355 0.5939 + 180PHE HE114164 6.931 7.575 5.452 -0.2422 -0.4633 0.3524 + 180PHE CZ14165 6.881 7.493 5.640 0.1271 -0.4870 -0.5444 + 180PHE HZ14166 6.959 7.419 5.637 -0.5521 -1.3797 1.9026 + 180PHE CD214167 6.721 7.624 5.766 0.2912 0.4889 -0.4991 + 180PHE HD214168 6.689 7.652 5.866 -0.1469 0.0627 -0.5208 + 180PHE CE214169 6.812 7.520 5.759 0.0925 -0.3690 0.2766 + 180PHE HE214170 6.822 7.451 5.841 2.1970 -0.6090 -0.1300 + 180PHE C14171 6.429 7.708 5.532 0.8910 0.1680 0.4585 + 180PHE O14172 6.451 7.650 5.426 -0.4561 -0.1509 -0.0236 + 181ALA N14173 6.343 7.652 5.627 0.4069 0.1660 -0.3693 + 181ALA HN14174 6.323 7.702 5.710 -2.9714 -0.1703 -0.8446 + 181ALA CA14175 6.287 7.530 5.617 0.0999 0.2410 0.4358 + 181ALA HA14176 6.324 7.472 5.533 0.9462 -0.7122 1.4374 + 181ALA CB14177 6.299 7.446 5.748 0.2203 -0.0580 0.1828 + 181ALA HB114178 6.264 7.497 5.840 -2.4504 0.3938 -0.9765 + 181ALA HB214179 6.402 7.413 5.773 0.2763 -0.1533 -0.1592 + 181ALA HB314180 6.247 7.348 5.743 -0.6301 0.3864 0.1933 + 181ALA C14181 6.138 7.543 5.583 0.1490 0.7193 0.9171 + 181ALA O14182 6.061 7.446 5.598 -0.3265 -0.9210 -0.0755 + 182SER N14183 6.091 7.654 5.516 0.0610 -0.0262 -0.2032 + 182SER HN14184 6.163 7.711 5.477 -0.0565 -1.2714 -2.4304 + 182SER CA14185 5.953 7.658 5.466 0.0813 0.3529 0.3333 + 182SER HA14186 5.907 7.562 5.448 0.2910 0.2741 0.2110 + 182SER CB14187 5.853 7.721 5.570 -0.1703 -0.8465 -0.0591 + 182SER HB114188 5.870 7.675 5.669 1.8919 0.2270 0.1601 + 182SER HB214189 5.750 7.706 5.532 -0.3111 1.5112 -0.8426 + 182SER OG14190 5.878 7.863 5.577 -0.0851 -0.0638 0.0519 + 182SER HG114191 5.949 7.867 5.641 0.3132 1.9331 -0.4552 + 182SER C14192 5.933 7.735 5.335 0.6337 0.7911 0.0737 + 182SER O14193 5.827 7.719 5.272 -0.6778 0.2583 0.3394 + 183VAL N14194 6.028 7.816 5.290 -0.0833 -0.1870 0.4639 + 183VAL HN14195 6.103 7.836 5.352 0.6875 -1.4555 -0.0310 + 183VAL CA14196 6.029 7.882 5.154 0.2822 0.0081 0.7034 + 183VAL HA14197 5.925 7.896 5.128 0.8426 1.2499 -1.0397 + 183VAL CB14198 6.091 8.019 5.159 -0.0194 -0.4050 0.3791 + 183VAL HB14199 6.197 8.017 5.192 -0.9406 0.8066 3.8022 + 183VAL CG114200 6.073 8.090 5.022 0.0770 0.6589 0.4510 + 183VAL HG1114201 5.975 8.055 4.983 0.7152 -0.0055 -0.6161 + 183VAL HG1214202 6.150 8.061 4.948 -1.5953 -0.5557 -0.9059 + 183VAL HG1314203 6.064 8.201 5.030 -2.8603 0.8633 -2.9380 + 183VAL CG214204 6.025 8.110 5.267 -0.0398 0.5837 -0.2302 + 183VAL HG2114205 6.067 8.212 5.261 -0.2004 0.6542 -0.1777 + 183VAL HG2214206 6.042 8.076 5.372 0.4310 4.6721 1.1860 + 183VAL HG2314207 5.916 8.115 5.245 0.0364 1.2943 -0.4418 + 183VAL C14208 6.101 7.805 5.048 0.2705 0.6390 -0.4737 + 183VAL O14209 6.223 7.782 5.061 0.0537 -0.0511 -0.0027 + 184TRP N14210 6.037 7.762 4.936 0.2192 0.0140 -0.3104 + 184TRP HN14211 5.943 7.793 4.921 0.8362 2.0374 -0.2887 + 184TRP CA14212 6.086 7.711 4.811 0.0144 1.0883 -0.6819 + 184TRP HA14213 5.992 7.679 4.770 -1.0605 -0.5095 2.6478 + 184TRP CB14214 6.162 7.834 4.732 0.0034 -0.0392 0.3501 + 184TRP HB114215 6.272 7.840 4.743 0.4128 -2.0074 -1.8932 + 184TRP HB214216 6.127 7.933 4.770 0.7311 -0.0400 1.0631 + 184TRP CG14217 6.141 7.823 4.582 -0.0087 0.7894 0.0306 + 184TRP CD114218 6.226 7.792 4.481 0.3058 -0.4565 0.1378 + 184TRP HD114219 6.330 7.768 4.493 -0.1125 -2.0738 0.7343 + 184TRP NE114220 6.156 7.790 4.366 -0.1365 -0.3476 -0.8855 + 184TRP HE114221 6.189 7.748 4.284 -1.0355 0.7604 -1.8465 + 184TRP CE214222 6.028 7.825 4.389 -0.4261 -0.8461 0.6708 + 184TRP CD214223 6.014 7.845 4.525 0.6957 -0.1154 -0.0607 + 184TRP CE314224 5.889 7.887 4.575 -0.4364 -0.5805 -0.1215 + 184TRP HE314225 5.884 7.919 4.678 1.1215 -0.9371 0.0901 + 184TRP CZ314226 5.786 7.918 4.484 0.1576 0.5618 -0.6653 + 184TRP HZ314227 5.687 7.946 4.518 -0.7014 -2.4412 -0.4058 + 184TRP CZ214228 5.924 7.846 4.299 0.0754 0.0731 -0.3186 + 184TRP HZ214229 5.942 7.821 4.195 1.9683 -0.6402 0.1328 + 184TRP CH214230 5.804 7.901 4.347 0.4631 -0.0088 0.3915 + 184TRP HH214231 5.730 7.931 4.274 1.4681 -1.3196 -1.2451 + 184TRP C14232 6.179 7.586 4.835 -0.2983 0.5916 0.6145 + 184TRP O14233 6.268 7.564 4.749 0.2530 -0.1309 -0.0847 + 185MET N14234 6.150 7.502 4.930 -0.5823 0.4375 -0.2479 + 185MET HN14235 6.078 7.519 4.997 0.5103 -0.1099 1.1118 + 185MET CA14236 6.235 7.389 4.958 0.3060 -0.9349 0.3498 + 185MET HA14237 6.313 7.392 4.883 -0.8423 -0.1465 -0.8472 + 185MET CB14238 6.310 7.393 5.103 -0.3294 -0.8654 0.0909 + 185MET HB114239 6.403 7.454 5.100 -0.3423 -0.7861 1.0507 + 185MET HB214240 6.347 7.293 5.135 -2.7738 -1.7217 0.4113 + 185MET CG14241 6.230 7.453 5.216 -0.2064 0.1945 0.3495 + 185MET HG114242 6.189 7.545 5.168 1.3649 0.4082 -0.6373 + 185MET HG214243 6.304 7.487 5.290 1.0157 0.5143 -0.9702 + 185MET SD14244 6.083 7.365 5.272 -0.3390 -0.3387 0.1783 + 185MET CE14245 6.160 7.204 5.326 -0.7055 0.1462 -0.4478 + 185MET HE114246 6.205 7.149 5.240 -0.0597 0.3257 -0.2294 + 185MET HE214247 6.098 7.137 5.389 1.8852 -0.6936 1.3620 + 185MET HE314248 6.239 7.225 5.400 -0.0443 -0.4833 -0.9602 + 185MET C14249 6.167 7.255 4.945 -0.3306 0.8434 0.2920 + 185MET O14250 6.232 7.148 4.946 -0.1432 0.1276 -0.2901 + 186ALA N14251 6.036 7.238 4.943 0.1636 -0.4899 0.6886 + 186ALA HN14252 5.978 7.319 4.950 0.2641 -0.1148 -1.9144 + 186ALA CA14253 5.960 7.109 4.926 -0.4072 -0.9575 -0.0523 + 186ALA HA14254 6.034 7.036 4.897 0.0416 -1.3163 1.8638 + 186ALA CB14255 5.873 7.059 5.041 0.1899 0.2428 -0.1807 + 186ALA HB114256 5.946 7.016 5.113 -0.7797 0.7059 1.1258 + 186ALA HB214257 5.803 6.979 5.006 -0.3339 0.4657 0.3363 + 186ALA HB314258 5.812 7.140 5.087 -1.5332 -0.0098 -1.8963 + 186ALA C14259 5.850 7.120 4.819 0.1873 0.6704 0.0467 + 186ALA O14260 5.771 7.216 4.825 0.1956 -0.4527 -0.5757 + 187PHE N14261 5.834 7.024 4.727 0.4089 0.2560 -0.5999 + 187PHE HN14262 5.891 6.942 4.722 1.2105 0.6357 1.1844 + 187PHE CA14263 5.743 7.038 4.613 0.1830 0.1243 -0.4826 + 187PHE HA14264 5.673 7.115 4.641 -0.1009 -0.2292 -0.2167 + 187PHE CB14265 5.819 7.071 4.477 -0.3330 0.0794 -0.1083 + 187PHE HB114266 5.746 7.074 4.394 -0.7335 -3.6467 -0.0712 + 187PHE HB214267 5.887 6.985 4.462 0.1999 0.1587 1.5754 + 187PHE CG14268 5.901 7.198 4.481 -0.2149 0.3687 0.5702 + 187PHE CD114269 5.852 7.329 4.505 0.2716 0.3798 0.3604 + 187PHE HD114270 5.745 7.343 4.512 0.0825 -1.3723 1.5115 + 187PHE CE114271 5.932 7.436 4.512 -0.1167 -0.5453 0.2474 + 187PHE HE114272 5.884 7.531 4.527 -0.3639 -0.6366 0.0458 + 187PHE CZ14273 6.074 7.417 4.509 -0.3109 0.6036 -0.7260 + 187PHE HZ14274 6.140 7.500 4.530 0.7241 -0.9144 2.7255 + 187PHE CD214275 6.036 7.181 4.472 -0.3859 -0.1474 0.1315 + 187PHE HD214276 6.078 7.083 4.456 -0.1333 -0.3089 1.6682 + 187PHE CE214277 6.121 7.289 4.487 0.7735 -1.0961 0.5139 + 187PHE HE214278 6.229 7.283 4.484 0.9379 0.6355 -3.8493 + 187PHE C14279 5.664 6.901 4.607 -0.6316 -0.4522 0.4768 + 187PHE O14280 5.703 6.793 4.648 -0.1800 -0.2819 0.2533 + 188ASP N14281 5.546 6.906 4.543 -0.1005 0.4066 0.9640 + 188ASP HN14282 5.517 6.997 4.514 -0.7767 0.2894 1.2532 + 188ASP CA14283 5.455 6.803 4.507 -0.2442 -0.1975 0.0905 + 188ASP HA14284 5.473 6.714 4.565 -0.4684 -0.3965 -0.1435 + 188ASP CB14285 5.311 6.859 4.529 -0.2841 0.1448 0.3455 + 188ASP HB114286 5.273 6.932 4.454 -3.2815 1.2278 2.7138 + 188ASP HB214287 5.314 6.912 4.627 -0.7746 -2.1392 1.6767 + 188ASP CG14288 5.204 6.753 4.538 0.7226 -0.0634 0.6900 + 188ASP OD114289 5.091 6.792 4.579 0.3470 -0.0534 0.3423 + 188ASP OD214290 5.228 6.638 4.492 0.3969 0.2491 -0.0609 + 188ASP C14291 5.497 6.756 4.367 0.7864 -0.4693 0.0515 + 188ASP O14292 5.587 6.815 4.308 -0.5633 -0.2001 -0.1512 + 189HSD N14293 5.430 6.652 4.312 -0.3729 -0.5639 0.1860 + 189HSD HN14294 5.356 6.622 4.372 -1.3491 -0.2605 -0.8451 + 189HSD CA14295 5.446 6.589 4.183 -0.1022 -0.2264 0.1579 + 189HSD HA14296 5.552 6.593 4.167 0.0207 -1.6181 0.5158 + 189HSD CB14297 5.414 6.439 4.179 -0.2603 0.2110 0.0347 + 189HSD HB114298 5.448 6.404 4.079 0.9989 0.1357 0.4638 + 189HSD HB214299 5.306 6.420 4.191 -0.1172 -0.3110 0.5569 + 189HSD ND114300 5.608 6.343 4.306 -0.2883 0.2262 -0.0240 + 189HSD HD114301 5.675 6.413 4.280 -1.2049 1.1968 0.1178 + 189HSD CG14302 5.476 6.350 4.288 0.6001 -0.8231 0.3054 + 189HSD CE114303 5.632 6.236 4.384 0.5919 0.0668 0.6012 + 189HSD HE114304 5.735 6.212 4.411 0.6897 1.2921 1.3550 + 189HSD NE214305 5.528 6.176 4.427 -0.4653 0.1202 0.6564 + 189HSD CD214306 5.421 6.251 4.367 0.0364 0.0245 -0.4668 + 189HSD HD214307 5.322 6.208 4.366 0.2491 -0.4685 -0.4292 + 189HSD C14308 5.363 6.645 4.066 0.0059 0.2717 0.1933 + 189HSD O14309 5.388 6.618 3.947 0.7339 0.1433 0.1999 + 190ARG N14310 5.264 6.728 4.103 -0.1472 0.5957 0.0601 + 190ARG HN14311 5.230 6.750 4.194 -3.4469 -0.5166 -0.7713 + 190ARG CA14312 5.189 6.794 4.000 -0.8193 0.6401 0.1218 + 190ARG HA14313 5.167 6.724 3.920 2.0095 -0.9964 0.6426 + 190ARG CB14314 5.043 6.822 4.045 -0.4045 0.1270 -0.3667 + 190ARG HB114315 4.997 6.722 4.056 2.2326 -0.9394 2.9935 + 190ARG HB214316 4.991 6.873 3.961 0.2303 2.0541 0.3583 + 190ARG CG14317 5.019 6.910 4.171 -0.2782 -0.0855 -0.9761 + 190ARG HG114318 5.081 7.001 4.155 -1.3268 0.7980 -0.1379 + 190ARG HG214319 5.060 6.866 4.264 -0.2866 1.9212 0.0369 + 190ARG CD14320 4.877 6.960 4.186 -0.8077 0.5576 0.1495 + 190ARG HD114321 4.842 7.003 4.090 0.0744 -1.3885 -1.1097 + 190ARG HD214322 4.873 7.032 4.270 0.9875 -2.7087 3.3359 + 190ARG NE14323 4.795 6.842 4.235 0.0793 -0.0152 0.2939 + 190ARG HE14324 4.830 6.766 4.290 0.7541 0.5522 0.6760 + 190ARG CZ14325 4.666 6.835 4.242 -0.0835 -0.4390 0.6944 + 190ARG NH114326 4.604 6.725 4.285 0.3117 0.2574 -0.0881 + 190ARG HH1114327 4.657 6.641 4.290 0.1899 0.2163 0.5861 + 190ARG HH1214328 4.505 6.725 4.292 0.3419 2.6594 2.0821 + 190ARG NH214329 4.584 6.933 4.214 0.3465 -0.2005 -0.4059 + 190ARG HH2114330 4.632 7.011 4.176 -0.6750 1.2069 1.0459 + 190ARG HH2214331 4.486 6.924 4.233 0.6182 -1.2673 0.6409 + 190ARG C14332 5.256 6.929 3.954 -0.6675 0.6236 -0.6895 + 190ARG O14333 5.331 6.990 4.032 -0.3374 0.8251 0.1977 + 191GLN N14334 5.235 6.969 3.829 0.1812 -0.5029 0.0301 + 191GLN HN14335 5.170 6.916 3.775 2.1321 -2.2365 -0.7021 + 191GLN CA14336 5.292 7.100 3.782 0.5379 0.4125 -0.1684 + 191GLN HA14337 5.397 7.101 3.804 0.6883 -1.3554 -0.6656 + 191GLN CB14338 5.300 7.099 3.623 -0.0667 -0.6084 -0.4952 + 191GLN HB114339 5.363 7.182 3.583 -1.1874 0.1968 -0.6485 + 191GLN HB214340 5.199 7.115 3.578 0.8312 -0.7067 -2.6823 + 191GLN CG14341 5.359 6.969 3.557 -0.0297 0.2895 -0.3920 + 191GLN HG114342 5.386 6.983 3.450 -1.5769 0.2654 -0.7999 + 191GLN HG214343 5.298 6.877 3.547 0.2029 0.1104 -0.1844 + 191GLN CD14344 5.491 6.923 3.623 -0.4758 0.5535 0.4744 + 191GLN OE114345 5.502 6.811 3.668 0.4231 0.1101 0.2949 + 191GLN NE214346 5.584 7.013 3.637 -0.1948 -0.4572 -0.4514 + 191GLN HE2114347 5.677 6.979 3.656 -0.3950 -0.0697 1.3854 + 191GLN HE2214348 5.572 7.092 3.576 -2.2470 -1.9032 -2.0511 + 191GLN C14349 5.221 7.226 3.825 -0.1089 -0.2388 -0.8201 + 191GLN O14350 5.105 7.227 3.858 -0.2827 -0.2950 -0.2254 + 192ALA N14351 5.300 7.329 3.848 0.0561 -0.2223 0.2437 + 192ALA HN14352 5.397 7.324 3.827 0.2123 1.7692 0.3145 + 192ALA CA14353 5.261 7.461 3.886 0.2358 0.2159 0.0955 + 192ALA HA14354 5.170 7.441 3.941 1.7552 -0.1733 2.6058 + 192ALA CB14355 5.374 7.522 3.974 1.0072 -0.1865 -0.4960 + 192ALA HB114356 5.402 7.436 4.039 -0.7904 -0.7086 -0.3472 + 192ALA HB214357 5.338 7.599 4.045 -1.2438 -1.8663 0.3087 + 192ALA HB314358 5.463 7.551 3.915 0.0593 0.9598 -1.3980 + 192ALA C14359 5.227 7.541 3.761 0.0054 -0.2900 0.4526 + 192ALA O14360 5.241 7.493 3.650 0.3461 0.2065 -0.1578 + 193GLN N14361 5.177 7.665 3.773 -0.4713 0.2697 0.7814 + 193GLN HN14362 5.146 7.691 3.865 -1.2769 -0.2846 0.6768 + 193GLN CA14363 5.160 7.774 3.678 0.0838 0.4653 1.2070 + 193GLN HA14364 5.168 7.736 3.577 -1.0483 0.1965 1.2083 + 193GLN CB14365 5.027 7.841 3.702 0.3020 -0.1004 -0.8522 + 193GLN HB114366 5.005 7.912 3.619 -0.2113 0.8988 0.1037 + 193GLN HB214367 5.038 7.899 3.796 -1.1622 -0.9414 -0.1247 + 193GLN CG14368 4.895 7.758 3.712 0.2122 0.1485 0.4699 + 193GLN HG114369 4.803 7.820 3.709 -0.1418 -0.3870 -2.3001 + 193GLN HG214370 4.892 7.720 3.817 -1.2207 -1.2481 -0.0327 + 193GLN CD14371 4.888 7.637 3.620 -0.1197 1.2860 -0.5876 + 193GLN OE114372 4.849 7.525 3.662 0.0621 0.0968 -0.1158 + 193GLN NE214373 4.922 7.658 3.494 0.1663 0.2901 0.3149 + 193GLN HE2114374 4.902 7.586 3.427 1.0021 -0.6815 1.0638 + 193GLN HE2214375 4.938 7.747 3.452 -0.5070 -1.0750 -3.1682 + 193GLN C14376 5.267 7.878 3.684 -0.9285 0.1700 0.5794 + 193GLN O14377 5.301 7.937 3.580 -0.1957 -0.5313 0.6392 + 194GLY N14378 5.324 7.894 3.806 0.0329 0.2172 0.3509 + 194GLY HN14379 5.277 7.853 3.884 -0.0748 -0.9514 -0.3050 + 194GLY CA14380 5.454 7.957 3.828 -0.3066 -0.1951 0.3974 + 194GLY HA114381 5.475 7.966 3.933 -1.6987 -1.1445 0.7835 + 194GLY HA214382 5.457 8.048 3.770 0.8168 -0.8252 -0.5586 + 194GLY C14383 5.561 7.871 3.767 -0.5409 1.0145 -0.8275 + 194GLY O14384 5.543 7.787 3.681 0.6552 0.5223 0.1912 + 195ILE N14385 5.687 7.887 3.814 0.1097 -0.1841 -0.1772 + 195ILE HN14386 5.706 7.963 3.875 0.2308 -1.7049 1.7964 + 195ILE CA14387 5.792 7.795 3.782 0.2322 -0.6242 -0.7789 + 195ILE HA14388 5.788 7.790 3.674 1.5986 1.1042 -0.9526 + 195ILE CB14389 5.932 7.848 3.826 0.2616 -0.3459 0.4587 + 195ILE HB14390 5.942 7.860 3.936 -3.1508 -0.5663 0.8970 + 195ILE CG214391 6.044 7.746 3.789 0.0438 -0.5271 -0.6300 + 195ILE HG2114392 6.029 7.708 3.686 1.2038 -1.5522 -0.4418 + 195ILE HG2214393 6.039 7.678 3.877 0.3843 -0.2118 -0.3611 + 195ILE HG2314394 6.148 7.782 3.806 -0.3890 0.4043 0.1417 + 195ILE CG114395 5.971 7.985 3.765 -0.0854 0.6248 -0.1723 + 195ILE HG1114396 6.073 8.013 3.799 0.1839 -0.0058 -0.4551 + 195ILE HG1214397 5.915 8.065 3.819 -1.7790 1.3475 -2.8299 + 195ILE CD14398 5.953 8.002 3.617 -0.4651 0.2073 0.0122 + 195ILE HD114399 5.972 8.106 3.585 0.5925 0.2376 0.7248 + 195ILE HD214400 5.848 7.971 3.596 -0.4180 -0.4953 0.7619 + 195ILE HD314401 6.026 7.938 3.564 -0.3517 0.4663 -0.1453 + 195ILE C14402 5.768 7.649 3.834 -0.3887 0.6867 0.4460 + 195ILE O14403 5.719 7.627 3.944 -0.1564 0.6659 -0.0307 + 196GLY N14404 5.802 7.540 3.755 0.2037 -0.6006 -0.7819 + 196GLY HN14405 5.853 7.554 3.671 -1.2543 -2.5734 -2.0775 + 196GLY CA14406 5.809 7.400 3.805 -0.6568 -0.7372 0.1314 + 196GLY HA114407 5.878 7.405 3.888 0.1111 -0.3126 -0.5215 + 196GLY HA214408 5.847 7.341 3.723 -1.7913 0.0494 -0.9975 + 196GLY C14409 5.685 7.333 3.863 0.4484 0.3636 -0.1823 + 196GLY O14410 5.579 7.338 3.806 0.5301 0.7960 0.2305 + 197ARG N14411 5.713 7.261 3.975 0.0189 -0.3945 -0.1479 + 197ARG HN14412 5.800 7.276 4.021 -0.6911 -0.5896 1.3271 + 197ARG CA14413 5.621 7.175 4.043 -0.1864 -0.9119 0.0288 + 197ARG HA14414 5.535 7.156 3.980 -2.0216 2.2809 1.3512 + 197ARG CB14415 5.690 7.041 4.069 -0.0666 0.1176 -0.3734 + 197ARG HB114416 5.631 6.996 4.151 1.8888 -0.1888 0.9318 + 197ARG HB214417 5.790 7.063 4.112 0.2632 0.3334 -1.2307 + 197ARG CG14418 5.680 6.952 3.948 0.6194 -0.3068 -0.2687 + 197ARG HG114419 5.740 7.004 3.869 -1.3074 1.5103 -0.6202 + 197ARG HG214420 5.576 6.947 3.911 -0.2925 0.2102 2.0920 + 197ARG CD14421 5.723 6.805 3.970 -0.1940 0.6453 0.7462 + 197ARG HD114422 5.672 6.770 4.062 3.2896 -0.2644 2.4956 + 197ARG HD214423 5.831 6.799 3.993 0.4249 2.5721 -1.2456 + 197ARG NE14424 5.682 6.733 3.842 -0.4831 0.3661 0.5971 + 197ARG HE14425 5.639 6.775 3.762 1.3717 1.1501 -0.0652 + 197ARG CZ14426 5.689 6.605 3.813 0.6464 -0.0316 0.2547 + 197ARG NH114427 5.642 6.557 3.704 -0.3279 -0.1334 -0.3753 + 197ARG HH1114428 5.582 6.611 3.644 -0.2244 0.5094 0.0806 + 197ARG HH1214429 5.674 6.468 3.674 3.6886 1.8545 -2.8697 + 197ARG NH214430 5.734 6.517 3.900 0.2398 0.4914 0.3782 + 197ARG HH2114431 5.711 6.420 3.897 -0.0560 0.5470 0.7176 + 197ARG HH2214432 5.774 6.545 3.987 4.1448 2.2834 -1.7510 + 197ARG C14433 5.558 7.241 4.172 -0.1450 -0.1320 0.3794 + 197ARG O14434 5.595 7.346 4.223 0.5190 0.5679 -1.2514 + 198VAL N14435 5.444 7.186 4.214 0.1502 -0.6156 0.9413 + 198VAL HN14436 5.415 7.102 4.169 2.7822 -0.9316 -0.3776 + 198VAL CA14437 5.365 7.255 4.314 -0.1771 0.1848 -0.8645 + 198VAL HA14438 5.356 7.358 4.284 0.0170 -0.3958 -3.0946 + 198VAL CB14439 5.217 7.199 4.320 0.0652 -0.5584 -0.3708 + 198VAL HB14440 5.228 7.090 4.301 -0.1334 -0.8836 1.2111 + 198VAL CG114441 5.146 7.211 4.454 0.4436 -0.0601 0.0256 + 198VAL HG1114442 5.192 7.148 4.534 0.4118 0.6177 0.5888 + 198VAL HG1214443 5.042 7.171 4.453 0.9468 -1.4324 -0.8258 + 198VAL HG1314444 5.129 7.317 4.481 -0.6846 -0.4565 0.9710 + 198VAL CG214445 5.145 7.285 4.214 0.2658 0.3894 -0.7769 + 198VAL HG2114446 5.116 7.380 4.263 0.4837 1.0687 -1.9359 + 198VAL HG2214447 5.049 7.233 4.189 1.7277 -2.0185 -1.7752 + 198VAL HG2314448 5.201 7.306 4.120 0.1987 0.4904 -0.7945 + 198VAL C14449 5.415 7.254 4.462 0.2221 0.2316 -0.0256 + 198VAL O14450 5.468 7.154 4.499 0.1936 -0.0256 0.0003 + 199ARG N14451 5.408 7.362 4.539 -0.2094 -0.5611 -0.0557 + 199ARG HN14452 5.351 7.439 4.512 1.6097 0.9930 0.3005 + 199ARG CA14453 5.464 7.367 4.674 -0.0566 -0.3878 -0.1298 + 199ARG HA14454 5.558 7.313 4.675 1.2199 1.6626 2.5760 + 199ARG CB14455 5.488 7.512 4.728 0.2036 -0.3675 0.0146 + 199ARG HB114456 5.513 7.495 4.835 1.3092 -4.3600 -0.7232 + 199ARG HB214457 5.392 7.566 4.723 -0.8127 -1.9372 1.5362 + 199ARG CG14458 5.599 7.596 4.661 -0.3385 -0.3355 0.8860 + 199ARG HG114459 5.684 7.525 4.652 0.6282 0.9382 -0.5597 + 199ARG HG214460 5.629 7.674 4.735 2.9347 -0.5559 -0.0407 + 199ARG CD14461 5.564 7.644 4.517 -0.1692 0.8682 -0.5142 + 199ARG HD114462 5.517 7.566 4.454 -0.5832 1.0947 -0.4847 + 199ARG HD214463 5.655 7.694 4.477 0.2004 -0.5344 -1.5245 + 199ARG NE14464 5.476 7.765 4.536 -0.0702 -0.7911 0.4992 + 199ARG HE14465 5.461 7.797 4.630 -0.8205 0.0806 0.0939 + 199ARG CZ14466 5.428 7.839 4.439 -0.9052 0.3720 0.0717 + 199ARG NH114467 5.358 7.945 4.467 -0.3109 -0.1814 0.1583 + 199ARG HH1114468 5.333 8.005 4.391 1.1244 0.4087 0.1277 + 199ARG HH1214469 5.329 7.974 4.558 2.1667 0.1439 0.9182 + 199ARG NH214470 5.435 7.810 4.310 0.7075 0.5241 0.6308 + 199ARG HH2114471 5.493 7.735 4.278 -0.2627 0.1533 -0.3576 + 199ARG HH2214472 5.396 7.873 4.244 -0.0551 -1.1989 -0.6519 + 199ARG C14473 5.379 7.290 4.776 -0.3793 -0.2530 0.2926 + 199ARG O14474 5.257 7.316 4.786 -0.3356 0.1877 -0.2839 + 200VAL N14475 5.437 7.196 4.848 -0.1688 0.7004 -0.1309 + 200VAL HN14476 5.533 7.175 4.831 -0.5966 -1.1594 -0.3786 + 200VAL CA14477 5.380 7.122 4.958 0.1979 -0.0525 0.6375 + 200VAL HA14478 5.281 7.093 4.926 0.1664 1.5300 -0.7681 + 200VAL CB14479 5.460 6.993 4.999 0.4598 0.4018 0.1907 + 200VAL HB14480 5.570 7.009 5.003 0.9353 -2.3331 0.4460 + 200VAL CG114481 5.431 6.943 5.140 -0.2191 0.3193 -0.4077 + 200VAL HG1114482 5.500 6.858 5.162 1.3341 1.4274 -0.8854 + 200VAL HG1214483 5.323 6.920 5.156 -1.0310 3.8699 -0.0461 + 200VAL HG1314484 5.463 7.026 5.206 -1.3566 0.3633 0.1204 + 200VAL CG214485 5.445 6.884 4.894 -0.0445 0.0912 -0.1388 + 200VAL HG2114486 5.340 6.852 4.908 -0.1972 1.0415 1.0269 + 200VAL HG2214487 5.514 6.804 4.929 0.1257 0.9153 1.5065 + 200VAL HG2314488 5.467 6.919 4.791 -0.3112 -2.0231 -0.9772 + 200VAL C14489 5.350 7.218 5.078 -0.9076 0.5116 -0.5223 + 200VAL O14490 5.437 7.300 5.116 0.4067 0.2324 -0.3977 + 201LEU N14491 5.238 7.212 5.151 0.2887 0.5432 -0.1591 + 201LEU HN14492 5.176 7.134 5.148 -0.3644 0.9911 0.9109 + 201LEU CA14493 5.195 7.332 5.223 -0.0594 -0.5855 0.2084 + 201LEU HA14494 5.251 7.420 5.196 -0.2158 -1.1413 -2.0969 + 201LEU CB14495 5.044 7.367 5.190 -0.0353 0.0465 0.5060 + 201LEU HB114496 5.018 7.449 5.259 -3.4707 -1.1819 0.8502 + 201LEU HB214497 4.968 7.287 5.205 -0.7602 0.0172 -2.5709 + 201LEU CG14498 5.023 7.412 5.044 0.4478 -0.6569 0.1552 + 201LEU HG14499 5.062 7.329 4.981 -2.0398 -0.6376 -1.5170 + 201LEU CD114500 4.868 7.422 5.000 -1.0315 -0.1857 -0.2469 + 201LEU HD1114501 4.815 7.325 5.012 0.6287 -1.1866 -0.6374 + 201LEU HD1214502 4.848 7.467 4.901 1.7367 -1.6260 -1.5826 + 201LEU HD1314503 4.820 7.486 5.077 -0.2193 1.9683 -1.4563 + 201LEU CD214504 5.106 7.537 5.000 0.0041 -0.6036 -0.1396 + 201LEU HD2114505 5.215 7.527 5.022 0.2156 1.0538 -0.2952 + 201LEU HD2214506 5.063 7.623 5.056 4.5878 2.1281 -0.2833 + 201LEU HD2314507 5.095 7.560 4.892 -0.0125 2.0895 0.3595 + 201LEU C14508 5.207 7.309 5.369 0.4593 0.6716 -0.0407 + 201LEU O14509 5.214 7.406 5.449 -0.3027 -0.5904 -0.2947 + 202ILE N14510 5.225 7.182 5.413 -0.0234 -0.0977 0.0695 + 202ILE HN14511 5.228 7.109 5.344 0.0674 -1.0104 1.0241 + 202ILE CA14512 5.212 7.152 5.551 0.1435 0.8433 0.2176 + 202ILE HA14513 5.128 7.208 5.591 -1.2675 -1.3268 0.4472 + 202ILE CB14514 5.157 7.005 5.547 0.2033 0.3252 -0.3525 + 202ILE HB14515 5.071 6.998 5.477 0.6064 -0.3930 -0.7898 + 202ILE CG214516 5.263 6.908 5.493 0.4734 0.6897 -0.3417 + 202ILE HG2114517 5.223 6.805 5.489 2.9122 -0.3782 0.7815 + 202ILE HG2214518 5.353 6.906 5.559 -1.1516 -2.6088 2.0678 + 202ILE HG2314519 5.290 6.941 5.391 0.2677 0.7826 -0.3679 + 202ILE CG114520 5.105 6.959 5.686 0.2924 -0.1898 0.4498 + 202ILE HG1114521 5.020 7.029 5.707 1.1478 0.4163 1.9898 + 202ILE HG1214522 5.183 6.978 5.762 2.2224 0.1029 -1.5225 + 202ILE CD14523 5.058 6.817 5.702 0.1312 0.3116 0.5022 + 202ILE HD114524 4.989 6.802 5.787 1.8134 0.4811 1.9397 + 202ILE HD214525 5.140 6.745 5.725 0.9894 1.6929 1.9908 + 202ILE HD314526 4.993 6.783 5.618 -1.2512 -3.2565 2.8222 + 202ILE C14527 5.329 7.186 5.635 -0.0951 0.3532 0.2821 + 202ILE O14528 5.327 7.222 5.755 0.3737 0.2014 0.2788 + 203ILE N14529 5.439 7.195 5.564 -0.1648 -0.1408 0.2263 + 203ILE HN14530 5.438 7.186 5.464 1.8457 0.6557 0.0791 + 203ILE CA14531 5.569 7.231 5.616 0.3819 0.6103 0.4061 + 203ILE HA14532 5.585 7.148 5.684 0.0994 0.0412 -0.2187 + 203ILE CB14533 5.664 7.229 5.497 -0.1854 0.0552 -0.3676 + 203ILE HB14534 5.661 7.127 5.454 -1.8616 0.2522 -0.7642 + 203ILE CG214535 5.632 7.326 5.379 -0.4667 -0.9364 -0.5583 + 203ILE HG2114536 5.694 7.307 5.289 0.6245 -1.6827 0.3346 + 203ILE HG2214537 5.638 7.433 5.411 -0.1355 -1.0065 -0.3906 + 203ILE HG2314538 5.526 7.319 5.344 -0.7281 1.3428 -0.4087 + 203ILE CG114539 5.809 7.255 5.543 -0.3296 -0.2107 -0.3569 + 203ILE HG1114540 5.811 7.344 5.610 -0.8888 0.5203 -1.2819 + 203ILE HG1214541 5.872 7.290 5.458 -2.2158 -1.1477 -2.2423 + 203ILE CD14542 5.863 7.131 5.610 -0.7968 -0.0499 -0.1183 + 203ILE HD114543 5.972 7.136 5.634 -0.6248 -2.4039 -0.1320 + 203ILE HD214544 5.851 7.046 5.540 1.4550 -1.1458 0.7158 + 203ILE HD314545 5.824 7.108 5.711 -0.1034 0.0758 0.1844 + 203ILE C14546 5.574 7.368 5.694 0.2390 0.7431 0.2988 + 203ILE O14547 5.631 7.373 5.800 -0.6149 -0.0707 -0.3762 + 204VAL N14548 5.504 7.471 5.642 0.5220 0.6527 0.0556 + 204VAL HN14549 5.443 7.463 5.564 0.2631 1.5131 0.1599 + 204VAL CA14550 5.505 7.606 5.700 -0.1684 -0.0276 0.0897 + 204VAL HA14551 5.605 7.646 5.699 0.2510 -1.0527 0.4066 + 204VAL CB14552 5.413 7.706 5.628 -0.0975 -0.2617 -0.8413 + 204VAL HB14553 5.305 7.681 5.637 -0.3533 0.2651 -2.1451 + 204VAL CG114554 5.446 7.850 5.674 0.2768 0.7273 -0.2622 + 204VAL HG1114555 5.384 7.918 5.612 -0.9275 1.3714 1.5570 + 204VAL HG1214556 5.549 7.889 5.658 0.2175 1.5494 1.1339 + 204VAL HG1314557 5.419 7.877 5.779 -1.3801 0.0149 -0.4776 + 204VAL CG214558 5.442 7.696 5.479 0.9239 -0.7398 -0.0509 + 204VAL HG2114559 5.549 7.709 5.452 0.7977 -0.1272 -0.2823 + 204VAL HG2214560 5.389 7.776 5.422 -0.4005 -0.2960 1.7164 + 204VAL HG2314561 5.416 7.593 5.447 3.7786 -1.6018 0.1523 + 204VAL C14562 5.458 7.604 5.845 -0.0760 -0.4660 -0.6633 + 204VAL O14563 5.528 7.656 5.938 0.1551 -0.0006 0.1496 + 205GLY N14564 5.344 7.530 5.870 0.4340 0.6102 -0.5247 + 205GLY HN14565 5.299 7.487 5.793 1.4447 0.3756 -0.9993 + 205GLY CA14566 5.283 7.511 6.000 -0.0596 -0.2437 0.2291 + 205GLY HA114567 5.185 7.469 5.983 0.8834 -2.5159 0.1753 + 205GLY HA214568 5.285 7.610 6.043 1.4669 0.0191 -0.3792 + 205GLY C14569 5.358 7.419 6.089 -0.8866 0.1285 -0.3380 + 205GLY O14570 5.380 7.445 6.209 0.0673 -0.6298 0.1190 + 206ILE N14571 5.412 7.312 6.032 0.5212 -0.4275 -0.3804 + 206ILE HN14572 5.401 7.302 5.933 -0.4928 0.6753 -0.4040 + 206ILE CA14573 5.487 7.217 6.109 -0.7146 0.3410 -0.2490 + 206ILE HA14574 5.429 7.174 6.189 -1.5903 -0.5813 -1.3523 + 206ILE CB14575 5.531 7.097 6.024 0.1206 -0.3145 -0.0875 + 206ILE HB14576 5.574 7.127 5.926 0.7903 2.1321 0.8739 + 206ILE CG214577 5.651 7.025 6.108 0.3114 -0.1406 0.2181 + 206ILE HG2114578 5.612 7.021 6.212 -0.7408 -1.5598 -0.1977 + 206ILE HG2214579 5.751 7.073 6.105 -0.4878 1.6309 0.7503 + 206ILE HG2314580 5.652 6.920 6.070 -3.1074 -0.6648 1.1910 + 206ILE CG114581 5.408 7.008 6.009 -0.1891 -0.8594 -0.9357 + 206ILE HG1114582 5.326 7.058 5.953 -0.6891 -0.5459 0.0556 + 206ILE HG1214583 5.373 6.976 6.110 1.4628 -0.4476 -0.2012 + 206ILE CD14584 5.438 6.882 5.933 -0.1188 -0.0438 0.8881 + 206ILE HD114585 5.472 6.889 5.827 0.8624 -2.1335 1.0207 + 206ILE HD214586 5.337 6.839 5.917 -1.0472 2.3705 -0.2338 + 206ILE HD314587 5.502 6.807 5.983 0.3589 0.3615 0.8889 + 206ILE C14588 5.607 7.282 6.179 -0.7578 0.3431 -0.6070 + 206ILE O14589 5.616 7.276 6.305 -0.7015 0.1040 0.0263 + 207VAL N14590 5.692 7.355 6.095 -0.5046 0.3524 -0.2015 + 207VAL HN14591 5.671 7.351 5.998 0.7208 -0.2267 -0.4536 + 207VAL CA14592 5.815 7.428 6.129 0.0680 -0.1152 -0.1319 + 207VAL HA14593 5.885 7.354 6.166 1.1744 0.4585 -1.0217 + 207VAL CB14594 5.880 7.495 6.012 -0.2397 1.0582 -0.3613 + 207VAL HB14595 5.812 7.565 5.959 -0.7938 0.7616 -0.0482 + 207VAL CG114596 6.003 7.579 6.044 0.3696 -0.4812 0.4536 + 207VAL HG1114597 5.962 7.678 6.074 -1.2864 -1.4134 1.4446 + 207VAL HG1214598 6.061 7.588 5.950 1.2550 0.6136 1.0775 + 207VAL HG1314599 6.055 7.539 6.134 0.1869 1.0365 1.2853 + 207VAL CG214600 5.928 7.383 5.914 0.1155 0.5807 0.9321 + 207VAL HG2114601 6.020 7.337 5.953 1.1550 -1.0786 -2.9821 + 207VAL HG2214602 5.940 7.430 5.814 0.2949 1.9027 1.5500 + 207VAL HG2314603 5.852 7.303 5.906 0.0604 0.8066 -2.4012 + 207VAL C14604 5.784 7.524 6.243 -0.6630 0.6703 0.4435 + 207VAL O14605 5.846 7.521 6.349 -0.2627 0.2327 0.0505 + 208LEU N14606 5.681 7.606 6.228 0.0137 -0.0868 0.5800 + 208LEU HN14607 5.630 7.599 6.143 -2.0994 0.0201 1.7736 + 208LEU CA14608 5.626 7.700 6.331 -0.1077 0.4188 -0.4425 + 208LEU HA14609 5.703 7.774 6.351 -0.4683 0.7408 -0.2355 + 208LEU CB14610 5.503 7.779 6.266 -0.6466 0.3269 -0.4013 + 208LEU HB114611 5.448 7.698 6.212 0.7441 -0.8535 -0.1237 + 208LEU HB214612 5.559 7.826 6.182 0.0036 -0.0896 -0.2137 + 208LEU CG14613 5.430 7.884 6.350 -0.0001 -0.2904 -0.0552 + 208LEU HG14614 5.374 7.828 6.428 -1.1924 -1.4804 -1.6885 + 208LEU CD114615 5.516 7.994 6.400 -0.1193 0.1710 -0.2416 + 208LEU HD1114616 5.557 8.054 6.316 0.5319 -0.0196 -0.0685 + 208LEU HD1214617 5.600 7.960 6.465 0.2522 0.1797 -0.7082 + 208LEU HD1314618 5.454 8.058 6.466 0.8573 -0.0508 0.9366 + 208LEU CD214619 5.321 7.950 6.262 0.0938 -0.2394 0.2311 + 208LEU HD2114620 5.261 8.028 6.314 1.7790 0.4467 1.2424 + 208LEU HD2214621 5.247 7.880 6.219 -0.8798 1.4383 -0.9367 + 208LEU HD2314622 5.362 8.001 6.173 0.6699 -0.3393 0.4336 + 208LEU C14623 5.581 7.629 6.462 0.6450 -0.1422 -0.3701 + 208LEU O14624 5.603 7.676 6.574 0.1280 0.5792 0.3671 + 209GLY N14625 5.512 7.516 6.446 -0.3400 0.4079 0.3442 + 209GLY HN14626 5.483 7.491 6.354 -1.7571 0.8526 0.6342 + 209GLY CA14627 5.472 7.423 6.552 0.1967 0.1285 0.1063 + 209GLY HA114628 5.415 7.349 6.499 -0.0351 1.6426 -1.9044 + 209GLY HA214629 5.414 7.474 6.628 -1.5643 1.8251 -2.2089 + 209GLY C14630 5.584 7.361 6.627 -0.1846 0.7526 0.1104 + 209GLY O14631 5.583 7.352 6.748 -0.1510 -0.4589 0.5772 + 210LEU N14632 5.689 7.320 6.559 -0.2471 -0.0379 -0.2532 + 210LEU HN14633 5.684 7.334 6.460 -1.1457 1.4177 -0.0177 + 210LEU CA14634 5.813 7.284 6.622 -0.0982 -0.7219 1.8298 + 210LEU HA14635 5.804 7.213 6.703 1.3106 0.4361 3.0381 + 210LEU CB14636 5.904 7.233 6.512 -0.2880 0.4719 -0.4007 + 210LEU HB114637 6.011 7.220 6.540 -0.8723 0.5494 2.1308 + 210LEU HB214638 5.911 7.302 6.425 0.7054 0.1193 -0.6104 + 210LEU CG14639 5.857 7.104 6.436 -0.0566 0.1279 -0.3497 + 210LEU HG14640 5.754 7.106 6.394 0.1435 -1.4045 -0.9775 + 210LEU CD114641 5.940 7.082 6.314 -0.1461 0.0244 -0.2893 + 210LEU HD1114642 6.049 7.090 6.335 -0.3640 -0.9897 1.4940 + 210LEU HD1214643 5.920 7.165 6.243 -0.5462 -0.4134 -0.6965 + 210LEU HD1314644 5.912 6.984 6.270 0.4064 -0.0325 -0.5136 + 210LEU CD214645 5.864 6.978 6.529 -0.2314 0.2226 0.3162 + 210LEU HD2114646 5.962 6.969 6.582 0.7714 -0.1247 -1.4938 + 210LEU HD2214647 5.851 6.881 6.477 0.5364 -0.1111 0.7259 + 210LEU HD2314648 5.788 6.973 6.610 0.6790 -0.8832 1.1352 + 210LEU C14649 5.884 7.410 6.684 0.4499 -0.3431 -0.0915 + 210LEU O14650 5.947 7.390 6.786 0.1158 -0.2192 0.0043 + 211LEU N14651 5.872 7.533 6.625 -0.3988 0.2473 -0.0358 + 211LEU HN14652 5.834 7.545 6.534 -0.2908 0.4750 -0.0502 + 211LEU CA14653 5.922 7.659 6.697 0.0511 0.8644 0.3532 + 211LEU HA14654 6.020 7.632 6.732 -0.0072 -1.9360 -1.3042 + 211LEU CB14655 5.932 7.775 6.592 -0.8776 -0.5752 0.0435 + 211LEU HB114656 5.951 7.877 6.633 1.6598 -1.5421 1.5360 + 211LEU HB214657 5.836 7.781 6.538 0.0837 -2.6396 -2.1191 + 211LEU CG14658 6.057 7.761 6.502 0.2861 0.6193 0.2524 + 211LEU HG14659 6.052 7.665 6.446 -4.5066 0.4462 0.5257 + 211LEU CD114660 6.064 7.866 6.385 0.3782 0.0550 -0.4972 + 211LEU HD1114661 6.159 7.862 6.326 0.5413 -0.8060 -0.1871 + 211LEU HD1214662 6.066 7.965 6.435 2.5473 -1.0184 1.7392 + 211LEU HD1314663 5.982 7.853 6.310 0.0903 -0.3391 -0.1122 + 211LEU CD214664 6.185 7.759 6.579 -1.0022 -1.1060 -0.6949 + 211LEU HD2114665 6.186 7.839 6.656 0.4194 0.0239 -1.8419 + 211LEU HD2214666 6.272 7.775 6.512 0.2642 0.7040 1.2371 + 211LEU HD2314667 6.206 7.662 6.630 1.9647 -0.8072 -1.1678 + 211LEU C14668 5.838 7.698 6.825 0.1491 0.5921 -0.5423 + 211LEU O14669 5.892 7.742 6.928 -0.3727 0.1194 0.3087 + 212VAL N14670 5.702 7.684 6.825 0.8704 -1.2543 -0.1651 + 212VAL HN14671 5.660 7.674 6.735 -2.0782 -0.4033 1.0117 + 212VAL CA14672 5.605 7.691 6.929 0.0422 -0.3485 -0.1655 + 212VAL HA14673 5.614 7.787 6.977 -3.6078 1.4100 -2.5675 + 212VAL CB14674 5.465 7.678 6.870 0.0573 -0.0922 0.2815 + 212VAL HB14675 5.458 7.590 6.803 0.1015 -1.7097 2.3012 + 212VAL CG114676 5.358 7.658 6.977 0.4268 0.1280 -0.4156 + 212VAL HG1114677 5.365 7.732 7.059 1.7577 -1.6613 1.1957 + 212VAL HG1214678 5.370 7.557 7.023 1.2196 0.8483 1.0277 + 212VAL HG1314679 5.258 7.659 6.929 -0.2837 -2.4481 0.7770 + 212VAL CG214680 5.429 7.812 6.797 0.4477 -1.2376 -0.2924 + 212VAL HG2114681 5.412 7.888 6.877 3.3333 -0.7447 -0.0426 + 212VAL HG2214682 5.336 7.809 6.737 -0.6130 1.1618 1.0649 + 212VAL HG2314683 5.516 7.842 6.735 0.3201 1.3828 0.6377 + 212VAL C14684 5.625 7.588 7.037 0.1278 0.6215 0.6289 + 212VAL O14685 5.607 7.613 7.156 -0.2584 -0.5022 -0.3142 + 213PHE N14686 5.666 7.467 6.998 -0.1160 0.0689 0.0745 + 213PHE HN14687 5.652 7.443 6.903 -0.0924 0.1518 0.0504 + 213PHE CA14688 5.706 7.359 7.084 0.1940 -0.4789 -0.4217 + 213PHE HA14689 5.625 7.334 7.152 0.5336 1.6839 0.8685 + 213PHE CB14690 5.738 7.237 6.996 -0.4931 -0.2328 0.4229 + 213PHE HB114691 5.781 7.275 6.901 0.4923 -3.0154 -0.3544 + 213PHE HB214692 5.643 7.190 6.963 0.8521 -0.8628 -3.0506 + 213PHE CG14693 5.829 7.128 7.054 0.4227 -0.4930 -0.3188 + 213PHE CD114694 5.965 7.109 7.021 -0.0374 0.3247 -0.9250 + 213PHE HD114695 6.008 7.176 6.947 -1.1003 0.3050 -1.5838 + 213PHE CE114696 6.043 7.012 7.079 0.0682 -0.1621 0.2828 + 213PHE HE114697 6.140 6.986 7.041 0.3293 1.1473 -0.0201 + 213PHE CZ14698 5.984 6.936 7.181 -0.0429 -0.0820 -0.0198 + 213PHE HZ14699 6.044 6.856 7.222 0.2475 0.2101 0.1377 + 213PHE CD214700 5.775 7.043 7.147 0.5690 0.7047 0.6504 + 213PHE HD214701 5.672 7.055 7.177 -0.9723 -3.3675 -2.1115 + 213PHE CE214702 5.852 6.951 7.225 0.0260 -0.1674 -0.1052 + 213PHE HE214703 5.812 6.903 7.312 -2.3648 2.5565 0.4682 + 213PHE C14704 5.826 7.397 7.177 -0.2325 -0.5034 -0.6659 + 213PHE O14705 5.829 7.377 7.298 -0.3502 -0.4549 0.4644 + 214VAL N14706 5.929 7.464 7.115 0.8109 0.1099 0.0561 + 214VAL HN14707 5.925 7.469 7.016 -0.2221 -0.5028 0.0496 + 214VAL CA14708 6.036 7.522 7.186 -0.3322 0.5239 -0.0775 + 214VAL HA14709 6.071 7.446 7.254 -3.1630 -0.3673 0.4766 + 214VAL CB14710 6.147 7.585 7.092 -0.3687 -0.7622 -0.4183 + 214VAL HB14711 6.098 7.654 7.020 0.7273 0.5206 0.0225 + 214VAL CG114712 6.257 7.666 7.167 0.5769 0.5344 -0.6872 + 214VAL HG1114713 6.290 7.596 7.248 -1.0501 -0.2825 -0.6803 + 214VAL HG1214714 6.235 7.771 7.194 -1.9326 -0.3239 1.0177 + 214VAL HG1314715 6.345 7.666 7.100 1.3289 0.6096 0.2785 + 214VAL CG214716 6.217 7.476 7.008 -0.6262 -0.3576 0.5996 + 214VAL HG2114717 6.281 7.406 7.067 2.2731 0.5769 -1.2204 + 214VAL HG2214718 6.286 7.531 6.941 -0.2822 1.0973 2.0761 + 214VAL HG2314719 6.136 7.423 6.953 -0.0555 -2.0197 1.2704 + 214VAL C14720 5.983 7.638 7.279 0.0089 0.3571 0.7394 + 214VAL O14721 6.003 7.640 7.401 0.4748 0.1477 -0.3481 + 215SER N14722 5.907 7.728 7.211 0.1288 -0.1133 -0.2576 + 215SER HN14723 5.909 7.711 7.113 0.2239 0.2959 -0.3268 + 215SER CA14724 5.875 7.861 7.265 0.0211 -0.6179 -0.5093 + 215SER HA14725 5.971 7.903 7.290 -1.1652 3.4774 -2.0455 + 215SER CB14726 5.796 7.947 7.164 -0.3717 0.1522 0.4735 + 215SER HB114727 5.707 7.891 7.127 -0.3602 1.0417 -0.9735 + 215SER HB214728 5.872 7.961 7.084 1.1131 -1.1147 1.5990 + 215SER OG14729 5.761 8.076 7.215 0.3904 0.0006 0.1267 + 215SER HG114730 5.846 8.120 7.210 0.1128 0.4385 -1.4921 + 215SER C14731 5.788 7.838 7.393 -0.2863 -0.3558 0.5700 + 215SER O14732 5.817 7.888 7.498 0.4077 0.0666 -0.4539 + 216THR N14733 5.676 7.771 7.382 0.0308 0.2181 0.3961 + 216THR HN14734 5.662 7.720 7.297 -0.6798 -0.2468 0.7843 + 216THR CA14735 5.577 7.749 7.482 -0.4930 -0.6459 -0.3626 + 216THR HA14736 5.587 7.834 7.548 -0.7765 -0.1150 -0.9937 + 216THR CB14737 5.437 7.740 7.422 0.6239 -1.0449 0.0522 + 216THR HB14738 5.364 7.731 7.505 -1.1887 0.9312 -1.2190 + 216THR OG114739 5.417 7.637 7.332 -0.0985 0.2362 0.0260 + 216THR HG114740 5.494 7.627 7.276 0.5499 0.2060 0.9107 + 216THR CG214741 5.413 7.873 7.347 -0.2706 -0.2814 0.1767 + 216THR HG2114742 5.458 7.959 7.401 -1.2313 0.9059 -0.8627 + 216THR HG2214743 5.304 7.894 7.342 0.0610 1.3236 -0.8848 + 216THR HG2314744 5.467 7.883 7.251 -2.7482 0.9710 -1.1671 + 216THR C14745 5.602 7.625 7.573 0.6487 0.1867 0.1985 + 216THR O14746 5.581 7.507 7.538 0.9737 0.4518 -0.4877 + 217THR N14747 5.661 7.651 7.690 0.3472 -0.1747 -0.7704 + 217THR HN14748 5.652 7.747 7.715 0.7305 0.6011 -3.3282 + 217THR CA14749 5.692 7.546 7.791 -0.5751 0.5458 0.0986 + 217THR HA14750 5.723 7.456 7.739 -2.4291 -0.5587 0.7971 + 217THR CB14751 5.813 7.581 7.885 0.1202 -0.4473 -0.1424 + 217THR HB14752 5.899 7.587 7.816 -2.0309 -1.3460 -3.0871 + 217THR OG114753 5.841 7.480 7.987 -0.1016 -0.3293 0.5642 + 217THR HG114754 5.879 7.412 7.929 0.7127 0.7413 -0.2050 + 217THR CG214755 5.776 7.718 7.954 0.4053 0.2749 0.1296 + 217THR HG2114756 5.680 7.696 8.006 0.3481 -1.3619 -0.5945 + 217THR HG2214757 5.777 7.806 7.886 0.2742 1.5012 1.6627 + 217THR HG2314758 5.853 7.741 8.030 2.1519 2.0064 -2.0165 + 217THR C14759 5.569 7.503 7.861 0.1766 -0.7698 0.1448 + 217THR O14760 5.475 7.579 7.891 0.2349 -0.3639 -0.0669 + 218VAL N14761 5.565 7.373 7.890 0.3306 0.6915 0.9854 + 218VAL HN14762 5.642 7.314 7.866 0.1982 0.9238 -0.0582 + 218VAL CA14763 5.456 7.301 7.952 0.5620 -0.2917 0.3389 + 218VAL HA14764 5.367 7.339 7.904 -0.0299 -1.0645 0.7972 + 218VAL CB14765 5.466 7.149 7.924 -0.0256 0.2187 0.7162 + 218VAL HB14766 5.379 7.090 7.960 1.8737 -3.5319 -0.3191 + 218VAL CG114767 5.454 7.131 7.772 -0.2696 0.9695 0.5723 + 218VAL HG1114768 5.536 7.180 7.715 -0.6702 2.1377 0.9621 + 218VAL HG1214769 5.357 7.173 7.738 -0.8966 -0.9107 -0.0695 + 218VAL HG1314770 5.457 7.020 7.763 -2.0879 0.9236 0.0354 + 218VAL CG214771 5.593 7.083 7.980 0.3586 0.4901 -0.1016 + 218VAL HG2114772 5.591 6.972 7.984 -3.6178 0.3404 -1.7137 + 218VAL HG2214773 5.605 7.106 8.088 3.0022 -2.6218 0.4532 + 218VAL HG2314774 5.691 7.119 7.942 1.4084 -1.8363 0.2057 + 218VAL C14775 5.448 7.324 8.104 -0.0100 0.3888 -0.3490 + 218VAL O14776 5.357 7.275 8.169 0.1888 -0.2788 0.3458 + 219THR N14777 5.550 7.391 8.171 0.1459 0.0711 0.4130 + 219THR HN14778 5.610 7.443 8.110 -0.2107 -1.0272 -0.9296 + 219THR CA14779 5.547 7.425 8.310 0.1147 -0.3163 0.7641 + 219THR HA14780 5.482 7.356 8.362 -2.9784 -1.3196 -3.8313 + 219THR CB14781 5.682 7.400 8.372 0.3036 0.0885 -0.6702 + 219THR HB14782 5.721 7.303 8.334 0.9919 0.0101 0.2185 + 219THR OG114783 5.684 7.399 8.514 0.1915 0.6942 0.3315 + 219THR HG114784 5.599 7.364 8.540 0.5502 -2.3595 -2.0796 + 219THR CG214785 5.777 7.514 8.332 -0.6282 0.1704 -0.4373 + 219THR HG2114786 5.884 7.498 8.355 -0.1966 0.9546 -1.7752 + 219THR HG2214787 5.761 7.611 8.383 1.7845 0.6532 -0.4747 + 219THR HG2314788 5.776 7.537 8.223 -0.6944 0.2237 -0.4257 + 219THR C14789 5.491 7.563 8.332 -0.4603 -0.3507 0.8483 + 219THR O14790 5.464 7.647 8.240 -0.5231 0.4359 -0.7933 + 220ALA N14791 5.455 7.598 8.456 0.1845 -0.1458 -0.1305 + 220ALA HN14792 5.437 7.526 8.522 -1.4770 -0.5798 -0.9929 + 220ALA CA14793 5.394 7.724 8.486 0.4409 -0.3306 0.3706 + 220ALA HA14794 5.304 7.728 8.425 1.1402 1.2292 -0.6427 + 220ALA CB14795 5.362 7.710 8.635 0.0052 0.3837 0.1720 + 220ALA HB114796 5.292 7.626 8.656 3.6185 -2.9340 -0.0841 + 220ALA HB214797 5.312 7.805 8.667 -1.4774 0.0389 -1.0031 + 220ALA HB314798 5.453 7.699 8.698 0.6567 1.3665 -0.5628 + 220ALA C14799 5.476 7.844 8.464 -0.1333 0.7382 0.2398 + 220ALA O14800 5.426 7.947 8.421 0.1363 -0.5023 -0.0531 + 221THR N14801 5.605 7.832 8.495 0.1920 -0.3281 0.3702 + 221THR HN14802 5.648 7.742 8.495 2.7403 0.7068 -2.7064 + 221THR CA14803 5.704 7.947 8.483 0.2388 -0.3313 0.4955 + 221THR HA14804 5.647 8.037 8.501 -0.9407 -0.9553 0.0180 + 221THR CB14805 5.816 7.929 8.591 -0.0349 -0.0181 0.0620 + 221THR HB14806 5.870 7.838 8.559 -1.2852 -0.8119 0.1350 + 221THR OG114807 5.750 7.889 8.718 -0.1579 0.0071 0.0425 + 221THR HG114808 5.734 7.795 8.705 -3.8605 0.6122 -0.9720 + 221THR CG214809 5.910 8.049 8.605 0.0391 0.2392 0.2671 + 221THR HG2114810 5.985 8.038 8.687 2.2433 1.0123 -1.5288 + 221THR HG2214811 5.855 8.142 8.631 0.9365 0.4808 1.3914 + 221THR HG2314812 5.966 8.064 8.511 0.6572 2.1542 0.8965 + 221THR C14813 5.766 7.955 8.343 -0.0060 -0.1758 -0.3897 + 221THR O14814 5.802 7.862 8.274 -0.9824 -0.1321 -0.1457 + 222LYS N14815 5.772 8.078 8.292 -0.8483 0.4379 -0.1332 + 222LYS HN14816 5.761 8.163 8.344 -0.1908 -0.4576 1.5269 + 222LYS CA14817 5.795 8.107 8.157 -0.4619 0.5587 0.2543 + 222LYS HA14818 5.714 8.052 8.111 -0.1722 0.8471 -0.6249 + 222LYS CB14819 5.754 8.254 8.117 0.2294 0.7460 -0.4481 + 222LYS HB114820 5.650 8.276 8.148 -0.3231 -2.1015 -0.0319 + 222LYS HB214821 5.762 8.268 8.007 -0.2835 2.5851 -0.2796 + 222LYS CG14822 5.838 8.370 8.175 -0.1853 0.3730 -0.7141 + 222LYS HG114823 5.852 8.367 8.285 -1.7777 3.2489 -0.3207 + 222LYS HG214824 5.784 8.463 8.146 -1.5938 -0.4096 -0.6879 + 222LYS CD14825 5.983 8.372 8.122 -0.0134 -0.4357 -0.1528 + 222LYS HD114826 5.973 8.328 8.021 -0.6988 -0.8733 0.1031 + 222LYS HD214827 6.054 8.311 8.182 2.0476 1.4995 -0.4787 + 222LYS CE14828 6.037 8.515 8.114 0.1020 -0.9952 -0.1722 + 222LYS HE114829 6.074 8.554 8.211 -2.1216 -1.7275 1.0359 + 222LYS HE214830 5.959 8.588 8.083 1.6038 1.3770 1.2894 + 222LYS NZ14831 6.143 8.515 8.013 0.1122 -0.5369 0.3130 + 222LYS HZ114832 6.196 8.604 8.006 -0.5957 -0.1304 0.0183 + 222LYS HZ214833 6.093 8.504 7.922 0.1575 1.1110 0.0518 + 222LYS HZ314834 6.212 8.438 8.029 0.2342 -0.3905 0.4971 + 222LYS C14835 5.922 8.052 8.087 -0.0101 -0.5080 0.4893 + 222LYS O14836 6.024 8.026 8.150 0.2972 -1.0022 -0.9218 + 223GLY N14837 5.912 8.036 7.951 0.3173 0.2225 -0.1734 + 223GLY HN14838 5.825 8.059 7.909 -0.0655 -0.2950 0.3125 + 223GLY CA14839 6.002 7.960 7.862 -0.0621 -0.5005 -0.1351 + 223GLY HA114840 5.933 7.911 7.795 -2.9105 -0.1024 2.2888 + 223GLY HA214841 6.050 7.894 7.933 -1.9510 -0.3512 1.3842 + 223GLY C14842 6.103 8.049 7.788 0.2596 0.0482 0.3218 + 223GLY O14843 6.121 8.160 7.835 -0.6969 0.3190 -0.2417 + 224TYR N14844 6.168 7.995 7.681 0.5531 -0.0831 -0.4191 + 224TYR HN14845 6.180 7.896 7.669 0.2007 -0.3025 0.8571 + 224TYR CA14846 6.250 8.075 7.590 -0.0230 0.7878 -0.3310 + 224TYR HA14847 6.342 8.106 7.637 -0.0160 1.8181 -0.9891 + 224TYR CB14848 6.284 7.985 7.471 0.2074 0.5814 -0.0193 + 224TYR HB114849 6.342 8.025 7.385 1.5823 -1.3286 -0.0539 + 224TYR HB214850 6.195 7.934 7.428 0.7265 -1.3363 1.0602 + 224TYR CG14851 6.376 7.877 7.517 0.8219 0.5684 0.1185 + 224TYR CD114852 6.509 7.912 7.537 -0.3954 0.6295 0.8671 + 224TYR HD114853 6.543 8.009 7.505 -0.4260 -0.0341 -1.3291 + 224TYR CE114854 6.605 7.823 7.584 0.4695 0.3061 0.1815 + 224TYR HE114855 6.708 7.845 7.606 0.1896 -0.0829 2.0483 + 224TYR CZ14856 6.567 7.687 7.604 -0.6033 0.2046 -0.2894 + 224TYR OH14857 6.662 7.596 7.650 0.9935 -0.3481 0.2157 + 224TYR HH14858 6.625 7.508 7.645 -1.6687 0.6555 0.5794 + 224TYR CD214859 6.341 7.740 7.543 -0.5855 0.3715 -0.3469 + 224TYR HD214860 6.245 7.695 7.522 0.7512 -1.9893 -1.8844 + 224TYR CE214861 6.433 7.648 7.594 -0.3890 -0.0670 0.9654 + 224TYR HE214862 6.403 7.545 7.597 1.9336 -0.8357 0.2828 + 224TYR C14863 6.189 8.205 7.540 -0.0963 0.3222 -0.2632 + 224TYR O14864 6.076 8.205 7.490 -0.1480 -0.1061 -0.0045 + 225ALA N14865 6.256 8.317 7.557 -0.0811 0.3909 0.2433 + 225ALA HN14866 6.347 8.307 7.598 0.2279 -2.3057 -0.9009 + 225ALA CA14867 6.225 8.452 7.512 -0.0931 -0.3100 0.4701 + 225ALA HA14868 6.140 8.488 7.568 1.5177 0.1996 2.7440 + 225ALA CB14869 6.341 8.555 7.545 0.4865 -0.3016 -0.6963 + 225ALA HB114870 6.311 8.659 7.519 0.0669 -0.3024 -0.2369 + 225ALA HB214871 6.435 8.511 7.507 0.7380 0.5544 -1.0820 + 225ALA HB314872 6.354 8.546 7.655 1.9907 -0.4818 -0.8761 + 225ALA C14873 6.172 8.467 7.367 0.2552 -0.1313 0.3750 + 225ALA O14874 6.174 8.374 7.286 -0.5292 0.0228 -0.5259 + 226GLY N14875 6.111 8.583 7.326 -0.7161 0.3543 -0.6050 + 226GLY HN14876 6.101 8.654 7.396 -1.2365 -0.6383 0.3530 + 226GLY CA14877 6.047 8.602 7.196 -0.0398 0.2422 -0.2777 + 226GLY HA114878 6.107 8.564 7.115 2.0107 1.3479 0.6597 + 226GLY HA214879 6.043 8.710 7.194 0.8773 0.2782 -0.2747 + 226GLY C14880 5.906 8.558 7.194 0.1960 -0.0380 -0.0349 + 226GLY O14881 5.820 8.617 7.261 0.0775 0.8920 -0.0288 + 227ALA N14882 5.874 8.451 7.116 0.0552 0.1954 -0.6964 + 227ALA HN14883 5.941 8.404 7.060 1.7788 2.1828 -0.4190 + 227ALA CA14884 5.740 8.399 7.106 0.6093 -0.1835 -1.0568 + 227ALA HA14885 5.751 8.305 7.053 3.1098 -0.5957 0.0533 + 227ALA CB14886 5.683 8.371 7.241 0.2478 -0.1284 -0.5395 + 227ALA HB114887 5.593 8.306 7.242 0.9725 -1.2075 1.9756 + 227ALA HB214888 5.661 8.471 7.284 -1.0783 -0.3835 -0.5885 + 227ALA HB314889 5.762 8.324 7.304 -1.1140 -2.0946 -0.2401 + 227ALA C14890 5.642 8.478 7.023 -0.2173 -0.2729 -0.4123 + 227ALA O14891 5.525 8.455 7.012 -0.2431 0.1630 0.4957 + 228GLY N14892 5.703 8.571 6.953 0.1593 0.0406 0.2402 + 228GLY HN14893 5.802 8.584 6.959 0.0397 1.6856 -0.8755 + 228GLY CA14894 5.629 8.649 6.855 -0.5293 1.0115 0.1284 + 228GLY HA114895 5.675 8.746 6.848 -0.1238 0.8275 0.2279 + 228GLY HA214896 5.529 8.666 6.893 -0.8045 0.6326 -0.4001 + 228GLY C14897 5.623 8.580 6.717 -0.0702 0.0713 -0.1283 + 228GLY O14898 5.523 8.517 6.679 0.2519 -0.6984 0.1252 + 229LEU N14899 5.728 8.589 6.637 0.2021 -0.0959 -0.1531 + 229LEU HN14900 5.813 8.630 6.669 -0.4364 -0.4180 2.1516 + 229LEU CA14901 5.728 8.558 6.493 0.4750 -0.7114 -0.2263 + 229LEU HA14902 5.805 8.622 6.453 -0.9440 2.3322 1.5374 + 229LEU CB14903 5.774 8.413 6.474 0.2372 -0.0045 -0.3401 + 229LEU HB114904 5.789 8.389 6.367 -1.7743 -3.0371 -0.0660 + 229LEU HB214905 5.687 8.358 6.515 -0.5934 2.5013 1.5164 + 229LEU CG14906 5.907 8.374 6.553 -0.0450 -0.4942 -0.3400 + 229LEU HG14907 5.896 8.398 6.661 0.0589 1.2259 -0.6766 + 229LEU CD114908 5.925 8.221 6.540 -0.5161 0.7285 -0.3580 + 229LEU HD1114909 5.994 8.179 6.616 -1.3568 -0.1665 -0.0526 + 229LEU HD1214910 5.949 8.194 6.435 -0.5464 2.0663 -0.7175 + 229LEU HD1314911 5.832 8.166 6.567 -0.1816 -0.4170 -1.4376 + 229LEU CD214912 6.022 8.447 6.496 -0.2542 0.3627 0.1661 + 229LEU HD2114913 6.110 8.399 6.545 -1.0040 -0.4900 0.7192 + 229LEU HD2214914 6.021 8.555 6.524 -0.2989 0.2049 0.7965 + 229LEU HD2314915 6.031 8.444 6.385 -0.6061 1.6885 0.0783 + 229LEU C14916 5.604 8.597 6.417 0.0787 0.0388 -0.4726 + 229LEU O14917 5.554 8.522 6.330 -0.5778 0.3206 -0.0957 + 230ASN N14918 5.560 8.720 6.446 -0.0744 0.2831 0.3153 + 230ASN HN14919 5.611 8.771 6.515 -0.0975 -0.5737 0.9769 + 230ASN CA14920 5.437 8.787 6.407 0.0290 -0.4006 -0.8303 + 230ASN HA14921 5.457 8.802 6.302 1.6919 -2.5848 -0.9127 + 230ASN CB14922 5.307 8.699 6.401 -0.2116 0.4579 0.2577 + 230ASN HB114923 5.284 8.650 6.498 -0.2711 -0.2308 -0.0981 + 230ASN HB214924 5.328 8.616 6.330 2.0840 -0.6747 2.1101 + 230ASN CG14925 5.181 8.774 6.354 0.9347 -0.4062 -0.5304 + 230ASN OD114926 5.179 8.885 6.302 0.3645 -0.1014 0.5150 + 230ASN ND214927 5.061 8.708 6.359 -0.5067 -0.5492 -0.1701 + 230ASN HD2114928 4.991 8.732 6.292 -0.8446 0.3241 0.4702 + 230ASN HD2214929 5.047 8.625 6.413 -3.2058 0.8580 1.5067 + 230ASN C14930 5.412 8.903 6.497 0.4436 -0.0473 -0.3726 + 230ASN O14931 5.360 8.886 6.609 -0.2427 -0.3825 -0.2993 + 231PRO N14932 5.433 9.032 6.451 -0.1773 0.1424 0.4655 + 231PRO CD14933 5.513 9.071 6.334 -0.8126 0.1844 0.3861 + 231PRO HD114934 5.479 9.013 6.246 0.7213 1.3140 -1.0111 + 231PRO HD214935 5.618 9.049 6.362 -1.0155 0.2059 1.2115 + 231PRO CA14936 5.412 9.152 6.532 0.4487 0.0112 0.0663 + 231PRO HA14937 5.460 9.145 6.628 -1.6972 2.0007 1.3820 + 231PRO CB14938 5.466 9.271 6.451 -0.3386 -0.0656 -0.4537 + 231PRO HB114939 5.553 9.310 6.508 -1.3102 -2.1714 2.7343 + 231PRO HB214940 5.391 9.354 6.446 -1.4488 -0.9793 0.3949 + 231PRO CG14941 5.493 9.224 6.316 0.3176 0.5166 0.7320 + 231PRO HG114942 5.396 9.237 6.265 -0.0985 -0.0370 1.3626 + 231PRO HG214943 5.574 9.277 6.261 0.4458 0.1806 0.5901 + 231PRO C14944 5.264 9.163 6.554 1.4055 -0.2357 0.2711 + 231PRO O14945 5.227 9.221 6.653 0.4129 -0.4720 0.4148 + 232ALA N14946 5.177 9.129 6.455 0.2315 -0.6109 0.2146 + 232ALA HN14947 5.213 9.095 6.368 1.4680 -0.0114 0.4559 + 232ALA CA14948 5.026 9.139 6.465 0.7092 0.9435 0.1512 + 232ALA HA14949 5.001 9.243 6.481 -2.4466 0.1956 0.6792 + 232ALA CB14950 4.954 9.099 6.336 0.0444 0.3997 0.3720 + 232ALA HB114951 4.978 8.994 6.308 0.9461 1.0395 -1.4845 + 232ALA HB214952 4.970 9.165 6.248 -0.6229 0.8395 0.5780 + 232ALA HB314953 4.845 9.098 6.355 0.4679 1.3567 3.3311 + 232ALA C14954 4.967 9.049 6.581 0.1631 0.0796 -0.0951 + 232ALA O14955 4.886 9.094 6.661 0.0932 0.3172 -0.0105 + 233ARG N14956 5.011 8.926 6.599 0.8919 -0.6558 0.1626 + 233ARG HN14957 5.085 8.893 6.542 0.5653 -0.5272 -0.3394 + 233ARG CA14958 4.974 8.844 6.715 -0.5413 -0.0494 -0.2970 + 233ARG HA14959 4.868 8.826 6.710 -0.4582 -0.9084 0.6260 + 233ARG CB14960 5.053 8.712 6.692 0.5094 0.0369 -1.1201 + 233ARG HB114961 5.162 8.730 6.681 0.0679 2.9543 -1.6208 + 233ARG HB214962 5.013 8.663 6.601 -0.9840 -1.1022 0.0764 + 233ARG CG14963 5.023 8.594 6.790 0.1944 -0.0172 -0.6025 + 233ARG HG114964 5.042 8.494 6.744 -2.1557 -0.5056 -0.6235 + 233ARG HG214965 4.917 8.600 6.823 -0.0321 1.4955 -1.4963 + 233ARG CD14966 5.109 8.600 6.919 0.0603 0.1455 0.2690 + 233ARG HD114967 5.102 8.699 6.968 0.0721 -0.1552 0.8864 + 233ARG HD214968 5.214 8.569 6.901 -0.7356 -2.6437 -0.1059 + 233ARG NE14969 5.064 8.492 7.012 0.2933 0.3948 0.2612 + 233ARG HE14970 5.135 8.434 7.052 0.7864 1.9747 1.8556 + 233ARG CZ14971 4.955 8.500 7.087 -0.2072 -0.6969 0.5873 + 233ARG NH114972 4.873 8.604 7.097 -0.0434 -0.6293 -0.1716 + 233ARG HH1114973 4.792 8.598 7.154 -0.5226 1.6276 -0.5251 + 233ARG HH1214974 4.889 8.689 7.047 1.0670 -0.2512 0.7768 + 233ARG NH214975 4.926 8.404 7.164 0.0324 -0.2940 -0.9650 + 233ARG HH2114976 4.973 8.316 7.157 0.4454 -0.2312 0.6230 + 233ARG HH2214977 4.855 8.415 7.233 2.1935 0.7996 1.2151 + 233ARG C14978 5.007 8.906 6.853 0.2875 0.4859 0.9490 + 233ARG O14979 4.941 8.871 6.953 -0.3507 -0.3181 0.6909 + 234CYS N14980 5.099 9.006 6.862 -0.2670 0.0179 -0.7540 + 234CYS HN14981 5.158 9.033 6.787 0.2863 -1.1450 -0.7410 + 234CYS CA14982 5.129 9.073 6.988 -0.8192 -0.1751 -0.4268 + 234CYS HA14983 5.087 9.029 7.076 -1.0761 -1.1530 -1.0220 + 234CYS CB14984 5.284 9.062 7.022 -0.2838 -0.0046 -0.1140 + 234CYS HB114985 5.314 9.111 7.116 0.0613 -1.0978 0.3671 + 234CYS HB214986 5.347 9.120 6.951 1.4835 0.2911 1.6245 + 234CYS SG14987 5.345 8.896 7.017 -0.0234 0.3983 0.2629 + 234CYS HG114988 5.420 8.916 7.124 0.7525 0.0580 -0.2125 + 234CYS C14989 5.088 9.216 7.004 -1.1615 -0.4962 0.3870 + 234CYS O14990 5.051 9.264 7.106 0.6338 0.8957 -0.2507 + 235LEU N14991 5.072 9.290 6.893 0.3818 -0.3838 -0.1419 + 235LEU HN14992 5.113 9.250 6.811 0.6733 -0.7535 0.1842 + 235LEU CA14993 5.001 9.415 6.876 0.8987 -0.1463 -0.4304 + 235LEU HA14994 5.049 9.482 6.946 -0.7613 -1.1519 1.8091 + 235LEU CB14995 5.027 9.451 6.728 0.2884 0.1084 0.4285 + 235LEU HB114996 4.993 9.372 6.658 -1.2667 0.8313 0.3225 + 235LEU HB214997 5.137 9.467 6.719 0.6225 0.1825 3.5282 + 235LEU CG14998 4.947 9.574 6.677 0.0624 0.3308 0.2007 + 235LEU HG14999 4.839 9.549 6.678 0.0867 0.2291 1.4481 + 235LEU CD115000 4.967 9.699 6.766 -0.4054 -0.0839 -0.2981 + 235LEU HD1115001 4.930 9.694 6.871 -1.2396 1.8990 -0.4479 + 235LEU HD1215002 4.921 9.787 6.716 -1.3949 -1.4607 -1.8808 + 235LEU HD1315003 5.078 9.710 6.775 -0.2269 -1.7081 -0.2067 + 235LEU CD215004 4.976 9.593 6.530 -0.3253 -0.6592 0.5538 + 235LEU HD2115005 4.938 9.510 6.468 -1.2475 -0.0201 0.2447 + 235LEU HD2215006 5.086 9.580 6.518 -0.3958 -1.2970 0.5719 + 235LEU HD2315007 4.933 9.679 6.475 0.3679 0.4302 1.6602 + 235LEU C15008 4.849 9.402 6.909 0.2254 -0.2823 0.2421 + 235LEU O15009 4.781 9.492 6.965 0.0071 -0.0678 -0.0665 + 236GLY N15010 4.789 9.289 6.862 -0.4274 -0.4121 -0.0429 + 236GLY HN15011 4.832 9.233 6.792 0.5567 -0.9044 0.9254 + 236GLY CA15012 4.644 9.265 6.887 -0.2983 0.0455 -0.2298 + 236GLY HA115013 4.602 9.180 6.835 1.2390 -0.3805 -0.8095 + 236GLY HA215014 4.602 9.361 6.859 0.7368 0.0946 -1.7369 + 236GLY C15015 4.610 9.250 7.034 -0.2680 -0.1624 0.2312 + 236GLY O15016 4.524 9.317 7.078 0.0720 -0.1711 0.2353 + 237PRO N15017 4.674 9.169 7.121 -0.1950 -0.3013 0.5322 + 237PRO CD15018 4.720 9.046 7.072 0.2599 0.0294 0.0073 + 237PRO HD115019 4.828 9.059 7.049 0.5415 0.6027 1.5457 + 237PRO HD215020 4.657 9.010 6.988 -0.2027 -0.5245 0.5805 + 237PRO CA15021 4.662 9.174 7.265 0.4410 -0.4122 -0.0880 + 237PRO HA15022 4.558 9.175 7.296 0.1411 3.1494 -0.7180 + 237PRO CB15023 4.729 9.052 7.311 0.2757 0.2887 -0.1365 + 237PRO HB115024 4.693 9.024 7.412 0.0222 2.0156 0.2782 + 237PRO HB215025 4.837 9.077 7.315 0.1444 0.8434 -0.0452 + 237PRO CG15026 4.709 8.956 7.198 0.3611 0.0283 -0.0272 + 237PRO HG115027 4.778 8.870 7.192 -0.1228 -0.2586 -2.5747 + 237PRO HG215028 4.604 8.920 7.194 -0.2396 1.7839 -2.5699 + 237PRO C15029 4.719 9.302 7.311 -1.0732 -0.7900 -0.3932 + 237PRO O15030 4.652 9.352 7.402 0.5323 0.1196 0.1633 + 238ALA N15031 4.829 9.359 7.265 0.5957 -0.3932 0.2240 + 238ALA HN15032 4.897 9.318 7.205 2.0978 0.5244 1.2233 + 238ALA CA15033 4.867 9.493 7.321 -0.5140 -0.2106 -0.0803 + 238ALA HA15034 4.879 9.469 7.426 2.5754 -1.0754 -0.5395 + 238ALA CB15035 5.005 9.541 7.266 0.1717 -0.9257 -0.2590 + 238ALA HB115036 4.998 9.558 7.157 0.6124 1.2733 0.0017 + 238ALA HB215037 5.084 9.467 7.292 0.5559 -1.2011 -2.0668 + 238ALA HB315038 5.034 9.635 7.318 2.4730 -0.5227 -2.0662 + 238ALA C15039 4.764 9.605 7.302 0.1368 0.5793 0.6203 + 238ALA O15040 4.749 9.685 7.396 0.1003 -0.0319 0.3915 + 239ILE N15041 4.682 9.607 7.196 -0.2121 0.8218 0.0168 + 239ILE HN15042 4.713 9.550 7.121 1.9998 1.9415 -0.0125 + 239ILE CA15043 4.564 9.698 7.195 0.8295 0.3940 -0.0424 + 239ILE HA15044 4.593 9.795 7.234 0.4758 0.9549 -1.1185 + 239ILE CB15045 4.508 9.723 7.052 -0.3159 -0.5187 -0.2448 + 239ILE HB15046 4.472 9.628 7.009 -1.3689 -1.5142 2.6029 + 239ILE CG215047 4.373 9.800 7.063 0.1858 0.0683 -0.7231 + 239ILE HG2115048 4.341 9.813 6.957 -1.3466 -0.2857 -0.3309 + 239ILE HG2215049 4.385 9.899 7.112 -1.0172 -0.1211 -0.0131 + 239ILE HG2315050 4.289 9.748 7.114 1.2027 -1.5051 -0.6120 + 239ILE CG115051 4.606 9.794 6.960 0.4338 -0.1651 -0.1928 + 239ILE HG1115052 4.566 9.803 6.857 1.0858 -0.1164 -0.4496 + 239ILE HG1215053 4.700 9.735 6.954 0.2273 -0.5154 -0.0125 + 239ILE CD15054 4.645 9.935 7.005 -0.0139 0.5483 -0.3007 + 239ILE HD115055 4.664 9.940 7.115 -1.4241 0.4627 -0.0307 + 239ILE HD215056 4.562 10.005 6.983 1.9251 2.9555 -0.4974 + 239ILE HD315057 4.729 9.969 6.941 -0.3578 -0.9297 -1.5686 + 239ILE C15058 4.459 9.666 7.299 0.6959 -0.7146 -0.2752 + 239ILE O15059 4.401 9.759 7.358 -0.9802 -0.6588 -0.6640 + 240VAL N15060 4.432 9.539 7.330 -0.4654 0.1899 0.0235 + 240VAL HN15061 4.471 9.467 7.272 0.4575 2.4429 -2.3397 + 240VAL CA15062 4.335 9.494 7.426 0.3559 0.5512 0.0624 + 240VAL HA15063 4.247 9.555 7.413 1.7056 2.7241 0.7390 + 240VAL CB15064 4.293 9.339 7.423 -0.1534 0.5035 0.2789 + 240VAL HB15065 4.367 9.265 7.385 -1.3422 0.1167 -1.3827 + 240VAL CG115066 4.242 9.277 7.553 -0.6795 0.2886 0.4209 + 240VAL HG1115067 4.326 9.241 7.616 -0.5512 -1.0206 -0.4442 + 240VAL HG1215068 4.174 9.189 7.544 2.1025 -2.0371 0.8754 + 240VAL HG1315069 4.182 9.349 7.613 0.1815 0.7862 0.7016 + 240VAL CG215070 4.177 9.331 7.312 0.2840 -0.3434 0.4486 + 240VAL HG2115071 4.093 9.390 7.353 1.5197 0.8622 1.3491 + 240VAL HG2215072 4.152 9.224 7.295 -0.3363 0.0997 -1.8771 + 240VAL HG2315073 4.218 9.369 7.216 0.8633 -0.3768 0.6805 + 240VAL C15074 4.379 9.517 7.573 0.7163 0.4489 -0.3853 + 240VAL O15075 4.298 9.573 7.650 0.1803 0.1018 0.2489 + 241ARG N15076 4.504 9.484 7.607 0.2229 -0.3842 0.5902 + 241ARG HN15077 4.570 9.451 7.540 2.7421 3.3863 0.8914 + 241ARG CA15078 4.542 9.482 7.742 0.2485 -1.0074 -0.7855 + 241ARG HA15079 4.456 9.473 7.807 -0.0696 -0.0315 -1.0584 + 241ARG CB15080 4.617 9.350 7.762 -0.6991 -0.4152 -0.4940 + 241ARG HB115081 4.695 9.340 7.684 0.0121 -1.7016 0.3436 + 241ARG HB215082 4.539 9.276 7.732 -3.0212 2.2491 -1.3891 + 241ARG CG15083 4.682 9.317 7.902 -0.6217 -0.8614 0.2864 + 241ARG HG115084 4.731 9.404 7.950 0.6240 -1.5027 0.2201 + 241ARG HG215085 4.764 9.245 7.881 0.4085 0.1780 0.6713 + 241ARG CD15086 4.582 9.253 8.004 -0.6674 0.5280 0.1459 + 241ARG HD115087 4.513 9.332 8.041 -1.1708 0.0551 0.2326 + 241ARG HD215088 4.640 9.203 8.085 -0.4492 0.8953 0.2164 + 241ARG NE15089 4.518 9.133 7.940 0.2817 0.0599 0.4691 + 241ARG HE15090 4.557 9.081 7.865 -0.4602 -1.1567 0.8895 + 241ARG CZ15091 4.410 9.079 7.991 0.0065 -0.2555 -0.1149 + 241ARG NH115092 4.344 9.004 7.916 0.0410 -0.7881 -0.1937 + 241ARG HH1115093 4.371 8.985 7.822 0.5105 -1.9425 0.1428 + 241ARG HH1215094 4.272 8.947 7.957 0.5139 -1.2197 0.0607 + 241ARG NH215095 4.361 9.110 8.107 -0.0930 0.0495 -0.0501 + 241ARG HH2115096 4.407 9.172 8.171 1.0000 0.1687 -0.9260 + 241ARG HH2215097 4.273 9.070 8.132 0.2952 0.1385 1.5772 + 241ARG C15098 4.618 9.601 7.789 0.5226 -0.0192 0.0300 + 241ARG O15099 4.603 9.639 7.907 0.0343 0.3771 -0.2923 + 242GLY N15100 4.695 9.666 7.697 -0.6427 -0.1732 -0.5624 + 242GLY HN15101 4.709 9.638 7.603 2.3681 -0.2997 -0.1625 + 242GLY CA15102 4.792 9.761 7.746 0.2515 0.3209 0.3892 + 242GLY HA115103 4.737 9.845 7.785 0.3183 -0.1767 1.6070 + 242GLY HA215104 4.847 9.778 7.655 0.0700 1.4504 0.4815 + 242GLY C15105 4.895 9.726 7.839 -0.2761 0.7589 -0.2437 + 242GLY O15106 4.934 9.612 7.857 -0.1342 -0.0652 -0.4545 + 243GLY N15107 4.948 9.831 7.908 0.1907 -0.2254 0.7653 + 243GLY HN15108 4.907 9.918 7.881 -1.1701 -1.6025 -1.8886 + 243GLY CA15109 5.050 9.832 8.013 -0.3571 0.2318 0.2023 + 243GLY HA115110 5.007 9.773 8.093 1.4269 -1.9602 -0.3432 + 243GLY HA215111 5.082 9.933 8.030 0.2961 0.2882 -1.2216 + 243GLY C15112 5.177 9.758 7.969 0.6660 0.1505 0.6127 + 243GLY O15113 5.248 9.793 7.876 0.7793 -0.2667 -0.0158 + 244HSD N15114 5.216 9.649 8.044 0.4493 0.6468 -0.2267 + 244HSD HN15115 5.147 9.606 8.102 0.2127 -0.5164 -1.3208 + 244HSD CA15116 5.346 9.580 8.036 0.2326 0.1227 -0.1479 + 244HSD HA15117 5.410 9.668 8.034 0.1243 0.1941 -1.1921 + 244HSD CB15118 5.370 9.476 8.147 -0.8171 0.2751 -0.0737 + 244HSD HB115119 5.475 9.442 8.135 -0.4837 1.3602 -0.2754 + 244HSD HB215120 5.306 9.386 8.137 0.9714 -1.3350 1.8889 + 244HSD ND115121 5.280 9.501 8.378 -0.1739 0.1507 0.1301 + 244HSD HD115122 5.239 9.410 8.374 -1.0677 0.5206 0.7897 + 244HSD CG15123 5.367 9.543 8.284 -0.9793 0.6106 -0.1199 + 244HSD CE115124 5.296 9.579 8.481 0.0833 -0.2050 -0.3921 + 244HSD HE115125 5.250 9.540 8.572 2.4145 -2.0817 0.1104 + 244HSD NE215126 5.375 9.681 8.455 0.0968 0.1696 -0.1426 + 244HSD CD215127 5.430 9.654 8.328 -0.0009 0.5097 -0.7393 + 244HSD HD215128 5.498 9.721 8.277 0.3196 -0.4920 -1.6615 + 244HSD C15129 5.373 9.517 7.897 0.2510 -0.4560 -0.1050 + 244HSD O15130 5.484 9.478 7.859 -0.5654 -0.2588 -0.1041 + 245LEU N15131 5.265 9.487 7.819 0.1081 -0.2081 0.3129 + 245LEU HN15132 5.170 9.488 7.848 0.0095 -0.7033 0.0132 + 245LEU CA15133 5.277 9.438 7.680 -0.1439 0.2938 -0.1641 + 245LEU HA15134 5.327 9.342 7.686 -2.3771 -0.9256 -0.0771 + 245LEU CB15135 5.138 9.407 7.609 -0.7052 -0.8585 0.1250 + 245LEU HB115136 5.157 9.402 7.499 -0.9213 0.1843 0.0295 + 245LEU HB215137 5.060 9.484 7.626 -0.2269 0.7912 -3.9526 + 245LEU CG15138 5.078 9.275 7.654 -0.3986 0.7042 -0.0895 + 245LEU HG15139 5.155 9.195 7.646 -1.1895 0.1246 -3.6104 + 245LEU CD115140 5.019 9.280 7.799 -0.0790 -0.0532 -0.5397 + 245LEU HD1115141 4.933 9.350 7.794 1.0811 1.7508 2.3017 + 245LEU HD1215142 5.092 9.309 7.878 1.9677 -0.3124 -2.2339 + 245LEU HD1315143 4.983 9.180 7.831 -2.3613 0.0275 -2.5823 + 245LEU CD215144 4.972 9.224 7.563 -0.5691 -0.2051 -0.2116 + 245LEU HD2115145 4.922 9.135 7.606 -1.9744 1.4416 1.7511 + 245LEU HD2215146 5.019 9.192 7.467 -1.9302 -0.3002 -0.8688 + 245LEU HD2315147 4.892 9.300 7.545 -1.4235 -0.7676 1.0374 + 245LEU C15148 5.352 9.536 7.593 -0.4577 -0.0492 -0.0701 + 245LEU O15149 5.421 9.500 7.499 0.1282 0.5070 0.3888 + 246TRP N15150 5.340 9.668 7.619 -0.0030 -0.0833 0.1929 + 246TRP HN15151 5.286 9.693 7.699 1.4697 1.2073 0.8360 + 246TRP CA15152 5.397 9.779 7.544 -0.6648 0.2271 -0.8766 + 246TRP HA15153 5.389 9.744 7.442 2.3625 -1.0774 -0.7666 + 246TRP CB15154 5.313 9.915 7.565 -0.2160 -0.3082 -0.1305 + 246TRP HB115155 5.363 10.000 7.512 0.2723 0.4841 1.5424 + 246TRP HB215156 5.299 9.930 7.674 0.9192 -2.5944 0.3898 + 246TRP CG15157 5.175 9.916 7.502 0.1528 0.2082 -0.1320 + 246TRP CD115158 5.058 9.952 7.568 0.4164 -0.2720 0.2989 + 246TRP HD115159 5.053 9.966 7.675 2.7483 1.6477 0.2581 + 246TRP NE115160 4.951 9.933 7.481 -0.3600 0.2770 0.1473 + 246TRP HE115161 4.857 9.922 7.505 0.2629 -0.7996 2.4491 + 246TRP CE215162 4.996 9.910 7.363 0.0648 0.4312 -0.6238 + 246TRP CD215163 5.137 9.908 7.367 0.1449 1.0362 0.4474 + 246TRP CE315164 5.216 9.895 7.253 -0.2526 0.6316 0.5440 + 246TRP HE315165 5.322 9.911 7.266 -0.0546 -1.4782 2.0264 + 246TRP CZ315166 5.150 9.880 7.133 0.2758 0.5006 0.3440 + 246TRP HZ315167 5.199 9.865 7.038 -1.4753 -1.3538 -0.3585 + 246TRP CZ215168 4.934 9.906 7.241 0.0637 -0.5306 0.1427 + 246TRP HZ215169 4.826 9.907 7.241 0.0335 0.8234 1.8523 + 246TRP CH215170 5.005 9.888 7.124 -0.3775 0.9640 -0.5153 + 246TRP HH215171 4.953 9.879 7.029 1.0677 -1.4128 -1.1862 + 246TRP C15172 5.548 9.798 7.576 0.4463 0.1306 0.6776 + 246TRP O15173 5.620 9.874 7.511 -0.0715 0.5913 -0.5953 + 247ASN N15174 5.594 9.735 7.687 -1.0727 -0.0724 0.2271 + 247ASN HN15175 5.536 9.686 7.751 -0.2834 1.2578 2.0699 + 247ASN CA15176 5.740 9.726 7.711 0.0155 0.0891 0.1218 + 247ASN HA15177 5.791 9.821 7.699 0.8736 -0.4379 -0.4951 + 247ASN CB15178 5.755 9.683 7.862 -0.1680 -0.5806 0.0935 + 247ASN HB115179 5.857 9.651 7.891 -0.3370 -0.2765 1.0966 + 247ASN HB215180 5.696 9.595 7.894 1.0392 -1.0321 1.1630 + 247ASN CG15181 5.724 9.798 7.961 -0.0399 -0.0992 0.0481 + 247ASN OD115182 5.638 9.772 8.045 0.1969 0.2185 0.1697 + 247ASN ND215183 5.797 9.909 7.958 -0.5418 0.4531 -0.0386 + 247ASN HD2115184 5.774 9.993 8.006 0.6787 0.0793 1.2788 + 247ASN HD2215185 5.884 9.911 7.908 0.5255 0.5853 1.7688 + 247ASN C15186 5.814 9.628 7.622 0.0400 0.2754 0.1848 + 247ASN O15187 5.789 9.508 7.619 -0.3462 -0.0298 -0.4520 + 248GLY N15188 5.913 9.677 7.545 -0.3807 0.5011 -0.0763 + 248GLY HN15189 5.920 9.775 7.535 -0.7018 0.3459 -2.2050 + 248GLY CA15190 5.989 9.593 7.450 0.5138 0.5105 0.1246 + 248GLY HA115191 6.037 9.510 7.498 0.1912 -0.3682 -1.0379 + 248GLY HA215192 6.065 9.657 7.407 0.8884 0.3062 0.4755 + 248GLY C15193 5.908 9.538 7.333 -0.4400 0.2567 -0.4924 + 248GLY O15194 5.944 9.433 7.285 0.7317 0.3924 -0.0169 + 249HSD N15195 5.803 9.622 7.281 0.7233 0.3463 -0.6239 + 249HSD HN15196 5.791 9.710 7.327 3.1885 -0.4844 1.8735 + 249HSD CA15197 5.716 9.590 7.165 -0.2717 0.0191 0.3180 + 249HSD HA15198 5.686 9.486 7.166 -1.9466 0.3803 -2.6857 + 249HSD CB15199 5.593 9.686 7.161 0.2027 0.8921 0.4320 + 249HSD HB115200 5.633 9.789 7.172 -0.4126 1.1202 0.5595 + 249HSD HB215201 5.531 9.684 7.252 -2.0291 0.2086 -1.0314 + 249HSD ND115202 5.422 9.558 7.037 -0.0495 -0.2022 0.2003 + 249HSD HD115203 5.397 9.503 7.117 -2.0057 0.0515 -0.1956 + 249HSD CG15204 5.511 9.664 7.042 -0.0630 0.0477 0.1969 + 249HSD CE115205 5.364 9.567 6.910 -0.4514 -0.2344 -0.1728 + 249HSD HE115206 5.297 9.484 6.886 -2.3079 0.7863 1.1788 + 249HSD NE215207 5.414 9.664 6.836 -0.5164 -0.0575 -0.0956 + 249HSD CD215208 5.512 9.722 6.920 0.0195 -0.3427 0.9837 + 249HSD HD215209 5.573 9.808 6.893 -2.2886 1.4822 1.1986 + 249HSD C15210 5.788 9.585 7.032 -0.3478 -0.0869 -0.5336 + 249HSD O15211 5.773 9.492 6.951 -0.1261 -0.6770 0.5963 + 250TRP N15212 5.883 9.676 7.009 -0.2045 -0.3729 -0.7527 + 250TRP HN15213 5.890 9.749 7.077 -1.8569 -1.8907 1.1632 + 250TRP CA15214 5.968 9.679 6.894 -0.7047 -0.0197 -0.7289 + 250TRP HA15215 5.907 9.703 6.809 -1.6685 1.3163 0.3051 + 250TRP CB15216 6.069 9.800 6.909 -0.2646 -0.0025 0.9696 + 250TRP HB115217 5.999 9.886 6.915 -0.2053 0.1060 0.1967 + 250TRP HB215218 6.130 9.803 6.816 -0.3775 -0.9057 0.8542 + 250TRP CG15219 6.158 9.795 7.027 0.6448 -0.6488 -0.3311 + 250TRP CD115220 6.141 9.854 7.155 -0.0432 -0.3760 -0.0628 + 250TRP HD115221 6.057 9.911 7.194 1.3392 1.2124 0.7240 + 250TRP NE115222 6.259 9.834 7.227 -0.5096 -0.7816 0.2017 + 250TRP HE115223 6.271 9.846 7.324 -2.1079 0.5567 0.2832 + 250TRP CE215224 6.355 9.776 7.147 0.3327 -0.4902 0.0770 + 250TRP CD215225 6.295 9.753 7.021 -0.0896 0.0098 -0.5016 + 250TRP CE315226 6.368 9.690 6.923 0.4808 0.1970 -0.0110 + 250TRP HE315227 6.330 9.680 6.823 1.0641 -1.0275 -0.1230 + 250TRP CZ315228 6.493 9.637 6.946 -0.0861 -0.5393 0.0659 + 250TRP HZ315229 6.544 9.593 6.862 -0.3156 1.5221 -1.2320 + 250TRP CZ215230 6.492 9.735 7.170 -0.3885 0.0487 0.4765 + 250TRP HZ215231 6.540 9.754 7.265 -0.4720 -0.8928 0.7157 + 250TRP CH215232 6.555 9.655 7.072 -0.0082 0.8604 0.6135 + 250TRP HH215233 6.659 9.633 7.089 0.4867 0.6959 -2.1330 + 250TRP C15234 6.054 9.556 6.865 -0.5220 -0.5053 0.1671 + 250TRP O15235 6.095 9.535 6.749 -0.6298 -0.2835 -0.3982 + 251VAL N15236 6.083 9.474 6.969 0.0586 -0.4496 0.3412 + 251VAL HN15237 6.050 9.490 7.062 0.8139 1.7811 0.2732 + 251VAL CA15238 6.155 9.352 6.960 0.8133 0.0036 0.0736 + 251VAL HA15239 6.258 9.371 6.935 0.3878 0.5794 -1.3337 + 251VAL CB15240 6.156 9.286 7.091 0.4983 0.2779 0.5468 + 251VAL HB15241 6.061 9.304 7.146 0.3336 -0.0186 0.3636 + 251VAL CG115242 6.179 9.131 7.083 0.1909 0.7230 -0.2316 + 251VAL HG1115243 6.280 9.108 7.041 -0.2931 -0.5960 -0.7019 + 251VAL HG1215244 6.096 9.076 7.034 0.8582 -0.4483 -0.0844 + 251VAL HG1315245 6.174 9.095 7.187 1.4744 1.7528 0.2212 + 251VAL CG215246 6.265 9.356 7.192 0.4944 0.1153 1.2322 + 251VAL HG2115247 6.265 9.294 7.283 -4.8370 -0.5434 1.0765 + 251VAL HG2215248 6.230 9.457 7.224 0.8512 0.3268 0.9723 + 251VAL HG2315249 6.360 9.367 7.135 0.3025 2.6076 1.2480 + 251VAL C15250 6.106 9.252 6.846 0.1056 -0.3721 -0.2089 + 251VAL O15251 6.184 9.205 6.769 -0.3476 -0.0088 0.3763 + 252PHE N15252 5.968 9.239 6.842 0.2543 0.5139 -0.6337 + 252PHE HN15253 5.916 9.285 6.914 -0.0509 0.0214 -0.5346 + 252PHE CA15254 5.885 9.157 6.750 -0.6446 -0.4168 0.0394 + 252PHE HA15255 5.932 9.059 6.749 -0.1822 -0.1928 -1.4325 + 252PHE CB15256 5.734 9.143 6.806 -0.8219 -0.2340 0.0829 + 252PHE HB115257 5.675 9.077 6.739 -0.5600 -0.8408 0.4437 + 252PHE HB215258 5.687 9.244 6.805 -1.2436 -0.4223 -1.0562 + 252PHE CG15259 5.724 9.096 6.942 0.1922 0.0129 -0.0849 + 252PHE CD115260 5.786 8.981 6.987 -0.3397 0.1945 -0.0914 + 252PHE HD115261 5.839 8.931 6.907 -0.5835 0.7939 -0.6423 + 252PHE CE115262 5.770 8.936 7.113 0.0806 0.7566 -1.1744 + 252PHE HE115263 5.824 8.850 7.152 -2.2917 -0.1869 0.2457 + 252PHE CZ15264 5.698 9.016 7.210 0.0181 -0.0629 -0.0714 + 252PHE HZ15265 5.696 8.970 7.308 -0.0182 -0.7284 -0.3740 + 252PHE CD215266 5.652 9.177 7.033 -0.6116 -0.2232 0.8765 + 252PHE HD215267 5.613 9.273 7.002 2.8260 0.4774 -1.8347 + 252PHE CE215268 5.640 9.137 7.164 0.3297 -0.0485 -0.3786 + 252PHE HE215269 5.594 9.200 7.240 2.6441 -1.1843 2.1391 + 252PHE C15270 5.876 9.209 6.611 0.2036 0.0639 0.7165 + 252PHE O15271 5.851 9.131 6.521 0.1984 0.5826 -0.5272 + 253TRP N15272 5.899 9.336 6.586 -0.2751 0.1346 0.4996 + 253TRP HN15273 5.909 9.399 6.662 -2.3426 0.3022 0.6856 + 253TRP CA15274 5.921 9.392 6.450 0.3823 0.7443 -0.8528 + 253TRP HA15275 5.858 9.339 6.380 -0.3396 -1.0884 1.0480 + 253TRP CB15276 5.881 9.544 6.447 -0.5955 -0.1832 -0.5407 + 253TRP HB115277 5.911 9.603 6.357 -0.2225 0.6827 0.1329 + 253TRP HB215278 5.940 9.594 6.526 1.2250 1.3299 -2.7006 + 253TRP CG15279 5.734 9.568 6.457 -0.4902 -0.9586 -0.3716 + 253TRP CD115280 5.665 9.606 6.572 0.4279 -0.8932 0.9205 + 253TRP HD115281 5.700 9.600 6.674 -1.0793 1.3085 1.6447 + 253TRP NE115282 5.535 9.633 6.543 -0.2649 0.6133 0.4165 + 253TRP HE115283 5.459 9.648 6.603 0.0537 -2.2683 1.7151 + 253TRP CE215284 5.515 9.621 6.411 0.3065 0.2172 -0.6613 + 253TRP CD215285 5.635 9.576 6.355 0.8633 -0.4189 -0.4960 + 253TRP CE315286 5.631 9.551 6.224 -0.4539 0.3896 0.8997 + 253TRP HE315287 5.724 9.526 6.176 -0.2072 1.6699 0.7010 + 253TRP CZ315288 5.513 9.559 6.150 -0.3079 0.1000 0.7574 + 253TRP HZ315289 5.514 9.556 6.042 -0.1973 2.2550 0.6557 + 253TRP CZ215290 5.395 9.634 6.342 -0.2019 -0.4066 0.7492 + 253TRP HZ215291 5.311 9.683 6.387 0.4256 1.1891 0.2359 + 253TRP CH215292 5.397 9.607 6.206 0.2518 0.8957 -0.0730 + 253TRP HH215293 5.305 9.607 6.150 -1.0996 -3.8393 1.6880 + 253TRP C15294 6.066 9.374 6.406 0.1060 -0.3174 0.5951 + 253TRP O15295 6.089 9.322 6.296 -0.2635 -0.6218 -0.5777 + 254VAL N15296 6.165 9.424 6.483 -0.5195 -0.3683 0.5296 + 254VAL HN15297 6.140 9.455 6.574 -1.4648 -1.8698 0.8028 + 254VAL CA15298 6.308 9.438 6.446 -0.2954 0.6180 0.0991 + 254VAL HA15299 6.318 9.498 6.356 0.8156 -0.2471 -0.3718 + 254VAL CB15300 6.394 9.516 6.551 0.2284 0.0621 0.6601 + 254VAL HB15301 6.388 9.480 6.656 -0.4660 0.6180 0.8238 + 254VAL CG115302 6.528 9.528 6.506 0.0748 -0.6196 -0.5038 + 254VAL HG1115303 6.590 9.603 6.560 0.1722 -0.3536 -0.9733 + 254VAL HG1215304 6.540 9.558 6.400 -1.2971 -1.5460 -0.9370 + 254VAL HG1315305 6.575 9.429 6.528 -0.8716 -0.2693 3.8955 + 254VAL CG215306 6.337 9.661 6.556 0.5373 0.0200 0.3571 + 254VAL HG2115307 6.414 9.722 6.607 2.2209 0.1842 -2.1969 + 254VAL HG2215308 6.240 9.663 6.611 -0.1953 -0.0324 -0.8733 + 254VAL HG2315309 6.327 9.695 6.450 0.4693 -1.5265 -0.1558 + 254VAL C15310 6.375 9.297 6.429 0.1957 -0.4666 -0.6855 + 254VAL O15311 6.449 9.266 6.338 -0.2589 -0.3848 0.3949 + 255GLY N15312 6.339 9.208 6.515 -0.3477 -0.3969 -0.6178 + 255GLY HN15313 6.271 9.225 6.585 -2.0368 -2.7506 -1.5356 + 255GLY CA15314 6.406 9.079 6.520 -0.3179 0.5423 -0.0249 + 255GLY HA115315 6.360 9.024 6.600 1.4508 0.2005 0.8033 + 255GLY HA215316 6.509 9.098 6.548 -0.5104 -1.5382 2.4498 + 255GLY C15317 6.389 8.989 6.406 -0.7222 -0.7110 0.4019 + 255GLY O15318 6.488 8.951 6.342 -0.0486 0.2212 -0.0584 + 256PRO N15319 6.269 8.947 6.353 0.2751 0.1078 0.2388 + 256PRO CD15320 6.149 8.973 6.411 0.2528 -0.2623 -0.2290 + 256PRO HD115321 6.105 9.067 6.370 1.6536 0.8515 0.7073 + 256PRO HD215322 6.150 8.975 6.522 0.1721 -1.7296 -0.1937 + 256PRO CA15323 6.252 8.871 6.234 -0.1794 0.5231 -0.0107 + 256PRO HA15324 6.319 8.787 6.248 -0.0276 0.5303 -0.6992 + 256PRO CB15325 6.097 8.841 6.230 0.0331 0.1818 1.2778 + 256PRO HB115326 6.073 8.747 6.176 3.4464 0.1804 -0.5121 + 256PRO HB215327 6.055 8.926 6.172 1.1149 1.9172 2.9182 + 256PRO CG15328 6.054 8.859 6.372 1.1383 -0.0938 -0.6356 + 256PRO HG115329 5.951 8.899 6.380 1.3348 0.4300 -0.6999 + 256PRO HG215330 6.056 8.761 6.426 -4.1227 -0.6698 -0.9926 + 256PRO C15331 6.299 8.946 6.110 -0.3685 0.3189 -0.0001 + 256PRO O15332 6.333 8.886 6.009 0.1639 0.5997 -0.6467 + 257ALA N15333 6.298 9.081 6.112 -0.3366 0.6026 0.5244 + 257ALA HN15334 6.266 9.124 6.196 0.0104 1.2320 0.3404 + 257ALA CA15335 6.338 9.165 5.999 0.4666 0.5792 -0.7163 + 257ALA HA15336 6.278 9.146 5.911 -0.6747 0.7282 0.0056 + 257ALA CB15337 6.286 9.311 6.022 0.3680 0.4421 -0.0225 + 257ALA HB115338 6.312 9.379 5.938 1.0922 0.5682 0.3005 + 257ALA HB215339 6.337 9.338 6.117 0.9121 0.6189 -0.3584 + 257ALA HB315340 6.177 9.320 6.043 -0.3493 -1.6637 -2.3501 + 257ALA C15341 6.487 9.157 5.977 -1.0575 -0.5175 -0.2670 + 257ALA O15342 6.533 9.165 5.866 -0.5087 0.2571 -0.0368 + 258ILE N15343 6.572 9.145 6.082 -0.6164 -0.3088 -0.2876 + 258ILE HN15344 6.539 9.147 6.176 0.3478 0.8861 0.0557 + 258ILE CA15345 6.716 9.123 6.072 0.0134 -0.5345 -0.8548 + 258ILE HA15346 6.755 9.197 6.004 -0.1125 -2.0592 -2.6617 + 258ILE CB15347 6.789 9.138 6.207 0.1696 -0.5334 -0.2973 + 258ILE HB15348 6.724 9.083 6.278 0.1616 1.8148 1.6695 + 258ILE CG215349 6.932 9.073 6.196 -0.1034 0.2785 0.4120 + 258ILE HG2115350 6.936 8.962 6.196 0.5399 0.2273 -2.2074 + 258ILE HG2215351 6.995 9.091 6.285 -2.2447 -0.9294 2.2576 + 258ILE HG2315352 6.989 9.109 6.107 0.4891 -2.8799 -0.6160 + 258ILE CG115353 6.792 9.282 6.269 0.7237 0.3608 -0.0333 + 258ILE HG1115354 6.858 9.272 6.358 0.0151 0.9508 0.5764 + 258ILE HG1215355 6.691 9.311 6.305 1.0285 0.4670 0.7660 + 258ILE CD15356 6.857 9.392 6.181 -0.5439 -0.3283 0.0211 + 258ILE HD115357 6.826 9.389 6.074 -0.0801 -0.5480 -0.1072 + 258ILE HD215358 6.966 9.402 6.195 -0.2426 -3.3557 0.4911 + 258ILE HD315359 6.810 9.484 6.223 0.3231 -0.6159 1.6887 + 258ILE C15360 6.739 8.987 6.007 0.9117 -0.2323 0.4899 + 258ILE O15361 6.813 8.978 5.903 0.1240 0.0703 -0.3268 + 259ALA N15362 6.667 8.884 6.045 -0.0788 -0.1674 -0.3403 + 259ALA HN15363 6.611 8.897 6.126 -0.4058 -0.0115 -0.5895 + 259ALA CA15364 6.671 8.758 5.981 -0.2645 0.1316 0.2734 + 259ALA HA15365 6.771 8.719 5.986 -0.5179 -0.4081 1.3870 + 259ALA CB15366 6.585 8.662 6.060 -0.3710 -0.1233 -0.5616 + 259ALA HB115367 6.575 8.564 6.009 -0.3854 -3.0599 4.3739 + 259ALA HB215368 6.483 8.698 6.085 -0.6319 -0.9199 -0.4398 + 259ALA HB315369 6.634 8.647 6.159 -0.8554 1.9880 0.0532 + 259ALA C15370 6.627 8.759 5.834 0.5477 0.5404 0.5977 + 259ALA O15371 6.692 8.695 5.749 0.5575 0.1693 -0.1693 + 260CYS N15372 6.524 8.840 5.803 -0.6302 0.9456 0.2342 + 260CYS HN15373 6.477 8.890 5.875 -3.4418 -1.1801 0.0385 + 260CYS CA15374 6.482 8.856 5.666 -0.1943 -0.3047 0.7150 + 260CYS HA15375 6.461 8.759 5.624 -0.8724 0.5110 -0.9401 + 260CYS CB15376 6.360 8.950 5.658 0.1612 -0.3943 -0.3789 + 260CYS HB115377 6.331 8.991 5.558 1.9311 0.6957 -0.4856 + 260CYS HB215378 6.380 9.040 5.719 0.4952 -0.4473 -0.4122 + 260CYS SG15379 6.213 8.858 5.712 -0.1285 0.2944 -0.1484 + 260CYS HG115380 6.259 8.843 5.836 -1.8088 1.5200 0.6836 + 260CYS C15381 6.578 8.910 5.570 0.0519 0.0204 -0.3628 + 260CYS O15382 6.590 8.856 5.457 0.3646 0.0903 -0.1959 + 261VAL N15383 6.657 9.014 5.606 -0.0711 0.1478 -0.1200 + 261VAL HN15384 6.650 9.044 5.701 0.6591 -0.3640 0.1026 + 261VAL CA15385 6.773 9.043 5.534 -0.4065 -0.4179 -0.4130 + 261VAL HA15386 6.751 9.052 5.429 0.3835 -0.4855 -0.5960 + 261VAL CB15387 6.848 9.165 5.590 0.6291 -0.3427 0.2094 + 261VAL HB15388 6.887 9.147 5.692 -2.3767 -1.0008 1.3433 + 261VAL CG115389 6.964 9.209 5.502 -0.6534 0.3055 -0.2632 + 261VAL HG1115390 7.045 9.134 5.494 -1.0355 -0.0546 -0.8488 + 261VAL HG1215391 6.998 9.303 5.551 -2.4316 0.7179 0.2601 + 261VAL HG1315392 6.929 9.228 5.398 -0.4587 -1.3047 -0.6365 + 261VAL CG215393 6.753 9.281 5.586 -0.0597 -0.5452 -0.1048 + 261VAL HG2115394 6.726 9.315 5.484 -0.2840 0.1362 0.1732 + 261VAL HG2215395 6.807 9.361 5.642 2.0342 -2.1790 0.3368 + 261VAL HG2315396 6.656 9.264 5.637 1.0575 0.5631 2.5951 + 261VAL C15397 6.875 8.928 5.521 -0.0069 0.0979 -0.4418 + 261VAL O15398 6.921 8.905 5.415 0.0641 -0.4951 0.1062 + 262ALA N15399 6.906 8.848 5.622 -0.3622 0.5907 0.1615 + 262ALA HN15400 6.851 8.859 5.705 0.0330 -0.4228 0.5765 + 262ALA CA15401 6.992 8.733 5.610 -0.2571 -0.0306 -0.1770 + 262ALA HA15402 7.083 8.770 5.565 -1.0040 2.5429 0.2806 + 262ALA CB15403 7.014 8.675 5.754 0.1107 0.4543 0.6132 + 262ALA HB115404 6.927 8.617 5.791 -0.6121 1.8980 1.2344 + 262ALA HB215405 7.051 8.755 5.821 -0.4768 1.7665 -0.5826 + 262ALA HB315406 7.090 8.593 5.750 -0.8677 -0.4254 -1.9911 + 262ALA C15407 6.941 8.631 5.515 0.3537 0.3616 -0.0296 + 262ALA O15408 7.019 8.582 5.432 0.2897 0.2099 0.3953 + 263PHE N15409 6.811 8.603 5.518 0.3358 -0.4448 0.3887 + 263PHE HN15410 6.761 8.633 5.598 -0.3305 -0.8773 0.1388 + 263PHE CA15411 6.750 8.520 5.414 -0.2380 -0.4600 0.7340 + 263PHE HA15412 6.804 8.427 5.405 -0.0563 -0.1661 -2.1452 + 263PHE CB15413 6.600 8.477 5.463 0.0994 -0.5859 -0.1891 + 263PHE HB115414 6.543 8.571 5.481 1.4751 0.1025 0.7275 + 263PHE HB215415 6.620 8.428 5.560 -1.4522 1.6110 1.3279 + 263PHE CG15416 6.530 8.373 5.371 0.7027 -0.3644 -0.2563 + 263PHE CD115417 6.593 8.257 5.339 0.1266 -0.0707 -0.1471 + 263PHE HD115418 6.686 8.231 5.387 -0.4551 -2.0807 -0.0399 + 263PHE CE115419 6.529 8.175 5.249 0.0934 0.5296 -0.2558 + 263PHE HE115420 6.578 8.082 5.224 -2.1569 -0.7000 -0.2910 + 263PHE CZ15421 6.400 8.195 5.194 -0.7330 -0.6413 -0.2723 + 263PHE HZ15422 6.359 8.123 5.126 -0.5725 -1.5098 0.5247 + 263PHE CD215423 6.404 8.411 5.316 -0.0541 1.1438 -0.2182 + 263PHE HD215424 6.340 8.495 5.335 -1.5768 0.6904 -2.7699 + 263PHE CE215425 6.343 8.316 5.227 -0.1276 0.0721 0.0434 + 263PHE HE215426 6.253 8.343 5.172 -0.5624 -0.2615 0.5802 + 263PHE C15427 6.743 8.576 5.270 0.7149 0.7735 0.5650 + 263PHE O15428 6.754 8.496 5.174 -0.0621 -0.0492 0.1446 + 264ALA N15429 6.716 8.707 5.252 -1.2410 -0.2934 0.3918 + 264ALA HN15430 6.686 8.766 5.325 -0.9599 0.8540 -0.3891 + 264ALA CA15431 6.732 8.777 5.125 -0.2223 0.1118 1.1472 + 264ALA HA15432 6.673 8.715 5.060 0.1088 1.5289 -0.5838 + 264ALA CB15433 6.692 8.929 5.121 -0.0433 -0.2918 -0.2432 + 264ALA HB115434 6.712 8.968 5.223 0.2289 -1.7671 0.2983 + 264ALA HB215435 6.581 8.935 5.112 0.0548 1.2352 -0.6306 + 264ALA HB315436 6.738 9.000 5.050 -1.7116 0.6657 -0.4051 + 264ALA C15437 6.872 8.766 5.061 0.5153 -0.2726 0.2716 + 264ALA O15438 6.890 8.736 4.943 0.4300 0.1456 -0.0015 + 265VAL N15439 6.977 8.796 5.130 -0.1435 0.3279 -0.0326 + 265VAL HN15440 6.973 8.820 5.227 -0.5192 -0.0233 0.0443 + 265VAL CA15441 7.117 8.773 5.093 -0.5878 0.3414 0.2334 + 265VAL HA15442 7.138 8.834 5.007 -0.9552 -0.5434 -0.5090 + 265VAL CB15443 7.210 8.821 5.200 0.0531 0.0367 -0.5038 + 265VAL HB15444 7.174 8.777 5.295 2.5484 2.1064 1.5647 + 265VAL CG115445 7.364 8.793 5.172 -0.1430 0.2813 -0.1970 + 265VAL HG1115446 7.390 8.825 5.069 -1.8120 -0.4159 -0.8733 + 265VAL HG1215447 7.383 8.684 5.181 0.0853 0.2684 -0.7751 + 265VAL HG1315448 7.422 8.843 5.252 0.0178 1.3382 -0.9515 + 265VAL CG215449 7.189 8.975 5.210 -0.3964 0.1287 0.2365 + 265VAL HG2115450 7.223 9.021 5.115 2.0820 -0.2544 0.8589 + 265VAL HG2215451 7.245 9.023 5.293 0.0103 -0.1693 0.1386 + 265VAL HG2315452 7.082 9.002 5.224 -0.4145 -0.0820 0.5267 + 265VAL C15453 7.147 8.628 5.057 -0.5273 -0.3679 0.1191 + 265VAL O15454 7.207 8.599 4.954 0.7175 0.1095 -0.2298 + 266TYR N15455 7.096 8.529 5.137 0.6204 -0.0110 0.4099 + 266TYR HN15456 7.040 8.561 5.213 -0.1849 1.8383 -0.8636 + 266TYR CA15457 7.094 8.390 5.086 -0.3047 -0.0391 0.7036 + 266TYR HA15458 7.196 8.358 5.075 -0.3113 0.4449 -1.0574 + 266TYR CB15459 7.027 8.303 5.189 -0.0232 -0.3344 -0.2279 + 266TYR HB115460 6.932 8.349 5.221 -0.6228 -2.1216 0.6711 + 266TYR HB215461 7.090 8.303 5.281 0.1384 -1.8549 -0.3131 + 266TYR CG15462 7.003 8.154 5.164 -0.2775 -0.5266 0.9021 + 266TYR CD115463 7.114 8.066 5.168 0.3810 -0.1160 -0.5635 + 266TYR HD115464 7.206 8.120 5.189 0.0260 0.8908 -1.4871 + 266TYR CE115465 7.096 7.925 5.163 0.1894 -0.6372 -0.2212 + 266TYR HE115466 7.173 7.850 5.155 -2.0858 -3.0968 -0.1891 + 266TYR CZ15467 6.963 7.876 5.167 -0.1964 1.0860 -0.0659 + 266TYR OH15468 6.927 7.738 5.173 0.0597 0.2058 0.4422 + 266TYR HH15469 6.832 7.733 5.184 0.0932 0.0165 0.6351 + 266TYR CD215470 6.867 8.102 5.167 0.1494 0.2345 0.4339 + 266TYR HD215471 6.771 8.153 5.166 -1.4002 -2.5368 -0.5690 + 266TYR CE215472 6.851 7.960 5.172 -1.1738 0.4534 -0.3088 + 266TYR HE215473 6.752 7.918 5.169 -0.7664 -0.5197 -0.4612 + 266TYR C15474 7.019 8.372 4.947 0.0049 -1.0501 0.2694 + 266TYR O15475 7.076 8.337 4.843 0.0283 -0.1850 -0.4924 + 267THR N15476 6.883 8.408 4.941 -0.2005 -0.3157 -0.1035 + 267THR HN15477 6.849 8.447 5.026 -0.2650 1.1806 -0.7859 + 267THR CA15478 6.789 8.368 4.840 -0.2686 0.3308 -0.0377 + 267THR HA15479 6.787 8.260 4.832 -2.4195 0.4002 -1.3346 + 267THR CB15480 6.641 8.410 4.873 -0.3462 0.0083 0.3983 + 267THR HB15481 6.640 8.514 4.913 0.9480 -0.3529 1.4752 + 267THR OG115482 6.586 8.315 4.964 -0.2987 0.2412 -0.1408 + 267THR HG115483 6.598 8.357 5.049 0.1312 0.2416 -0.2001 + 267THR CG215484 6.542 8.405 4.757 -0.1935 0.4832 0.8247 + 267THR HG2115485 6.444 8.420 4.807 -0.2760 -0.8355 1.0972 + 267THR HG2215486 6.541 8.302 4.714 -0.2558 1.0364 -0.5401 + 267THR HG2315487 6.563 8.473 4.672 -0.0571 -1.4725 -0.7966 + 267THR C15488 6.821 8.422 4.700 0.4802 -0.1263 -0.1663 + 267THR O15489 6.798 8.356 4.595 -0.3134 0.1996 0.4096 + 268LYS N15490 6.879 8.541 4.696 -0.1115 -0.2307 0.4609 + 268LYS HN15491 6.897 8.598 4.776 -0.3848 -0.9941 1.0772 + 268LYS CA15492 6.887 8.607 4.571 0.4017 0.0589 -0.1802 + 268LYS HA15493 6.824 8.562 4.496 0.3573 -0.7283 0.3131 + 268LYS CB15494 6.870 8.757 4.584 0.6953 0.1107 -0.3171 + 268LYS HB115495 6.882 8.814 4.489 -0.3817 -0.7819 -1.0050 + 268LYS HB215496 6.939 8.806 4.656 1.8997 -1.9970 0.0650 + 268LYS CG15497 6.724 8.801 4.633 0.0040 -0.0685 0.0316 + 268LYS HG115498 6.721 8.912 4.631 -1.7567 0.0184 2.5364 + 268LYS HG215499 6.711 8.767 4.738 0.0014 1.6464 0.6096 + 268LYS CD15500 6.615 8.759 4.528 -0.5239 0.6100 -0.5762 + 268LYS HD115501 6.520 8.795 4.573 -2.3345 -2.9542 -1.1429 + 268LYS HD215502 6.603 8.649 4.534 -3.4870 0.7462 -2.1449 + 268LYS CE15503 6.639 8.805 4.383 -0.3365 -0.0431 -0.4335 + 268LYS HE115504 6.719 8.741 4.340 -2.4415 -1.8773 -1.8383 + 268LYS HE215505 6.674 8.910 4.376 -1.0166 0.3443 1.5408 + 268LYS NZ15506 6.522 8.780 4.299 -0.3759 -0.1951 0.2791 + 268LYS HZ115507 6.509 8.677 4.288 0.7261 -0.2410 -0.8252 + 268LYS HZ215508 6.535 8.834 4.211 -0.8616 0.0507 0.3581 + 268LYS HZ315509 6.433 8.811 4.342 -0.1740 0.1298 0.4693 + 268LYS C15510 7.017 8.593 4.505 -0.5217 0.1745 0.1314 + 268LYS O15511 7.039 8.646 4.391 0.0893 0.1919 -0.0983 + 269ILE N15512 7.117 8.519 4.566 0.6005 -0.3037 0.6352 + 269ILE HN15513 7.092 8.478 4.653 -0.1250 -0.3565 0.4113 + 269ILE CA15514 7.250 8.495 4.510 0.2571 0.2508 -0.4623 + 269ILE HA15515 7.262 8.523 4.407 0.3636 -1.4309 -0.9458 + 269ILE CB15516 7.365 8.543 4.600 -1.0151 0.4559 0.8952 + 269ILE HB15517 7.364 8.496 4.701 1.8525 -2.1936 -0.1457 + 269ILE CG215518 7.509 8.517 4.531 0.6370 -1.1814 0.6307 + 269ILE HG2115519 7.517 8.409 4.508 -1.3407 -1.0218 -1.1271 + 269ILE HG2215520 7.593 8.556 4.593 -0.1006 0.0517 0.9020 + 269ILE HG2315521 7.518 8.573 4.435 1.1895 1.3496 2.0676 + 269ILE CG115522 7.339 8.691 4.641 0.4301 -0.4963 -0.1370 + 269ILE HG1115523 7.247 8.694 4.703 1.1722 -0.1330 0.9658 + 269ILE HG1215524 7.316 8.755 4.553 2.2949 1.3046 0.5812 + 269ILE CD15525 7.451 8.756 4.719 -1.0956 -0.0512 0.2744 + 269ILE HD115526 7.544 8.746 4.659 -1.0186 0.2783 0.3399 + 269ILE HD215527 7.464 8.694 4.810 0.2433 -0.0420 0.1041 + 269ILE HD315528 7.424 8.862 4.739 0.1251 0.3033 0.1422 + 269ILE C15529 7.262 8.345 4.501 0.2803 -0.0195 0.3777 + 269ILE O15530 7.264 8.290 4.391 -0.0290 -0.0997 0.0091 + 270ILE N15531 7.270 8.278 4.613 0.0310 0.0588 0.1274 + 270ILE HN15532 7.241 8.333 4.691 -0.5502 -1.9065 1.3759 + 270ILE CA15533 7.315 8.143 4.635 -0.2885 -0.1453 -0.3345 + 270ILE HA15534 7.414 8.131 4.595 -0.9319 -1.4397 -1.6668 + 270ILE CB15535 7.325 8.111 4.788 0.0501 0.0573 -1.0878 + 270ILE HB15536 7.226 8.108 4.838 -0.0311 0.4557 -1.2162 + 270ILE CG215537 7.391 7.971 4.821 0.0405 -0.0140 -0.2592 + 270ILE HG2115538 7.481 7.954 4.758 -0.4602 -0.0788 -0.9768 + 270ILE HG2215539 7.323 7.888 4.791 -2.7049 1.6914 0.8783 + 270ILE HG2315540 7.413 7.963 4.929 -0.2429 -0.6960 -0.2411 + 270ILE CG115541 7.410 8.229 4.860 0.5487 0.2687 0.8854 + 270ILE HG1115542 7.408 8.207 4.969 0.8548 2.7264 1.4334 + 270ILE HG1215543 7.355 8.325 4.856 -0.0572 -0.1116 -0.2043 + 270ILE CD15544 7.561 8.236 4.823 -0.6405 0.5811 -0.6604 + 270ILE HD115545 7.608 8.136 4.835 0.7146 1.1143 -1.4193 + 270ILE HD215546 7.610 8.302 4.898 -0.7868 -2.0811 1.9667 + 270ILE HD315547 7.570 8.263 4.716 2.4121 -1.1813 -0.9565 + 270ILE C15548 7.250 8.025 4.564 -0.0464 -0.3577 0.0476 + 270ILE O15549 7.317 7.950 4.495 -0.0598 0.5194 0.3791 + 271PRO N15550 7.117 8.009 4.566 -0.0618 0.0303 -0.7785 + 271PRO CD15551 7.020 8.083 4.646 0.1772 -0.0264 0.5148 + 271PRO HD115552 7.017 8.189 4.613 1.5998 -0.0355 0.3317 + 271PRO HD215553 7.039 8.073 4.755 1.3543 2.5741 0.6271 + 271PRO CA15554 7.067 7.874 4.538 0.6406 0.5735 -0.6922 + 271PRO HA15555 7.138 7.800 4.575 -0.0092 -0.0508 -0.6743 + 271PRO CB15556 6.935 7.870 4.618 -0.1112 0.5655 -0.0066 + 271PRO HB115557 6.956 7.829 4.719 0.9663 -2.3898 -1.3173 + 271PRO HB215558 6.857 7.800 4.580 -0.3513 0.6740 0.2808 + 271PRO CG15559 6.886 8.017 4.618 0.7656 -0.3741 0.2706 + 271PRO HG115560 6.846 8.047 4.518 0.4511 2.6384 1.1939 + 271PRO HG215561 6.812 8.030 4.700 0.7988 -1.1681 0.4367 + 271PRO C15562 7.052 7.847 4.392 0.7430 -0.9667 1.2339 + 271PRO O15563 7.019 7.735 4.354 0.3650 0.3380 0.5390 + 272ARG N15564 7.069 7.945 4.301 0.3246 0.2719 -0.3299 + 272ARG HN15565 7.089 8.041 4.319 0.6741 0.3615 -1.1535 + 272ARG CA15566 7.049 7.931 4.156 0.2781 -0.1585 -0.0078 + 272ARG HA15567 6.944 7.903 4.150 -0.2776 1.1956 2.2328 + 272ARG CB15568 7.072 8.068 4.096 -0.9950 -0.4251 -0.2637 + 272ARG HB115569 7.015 8.140 4.159 2.7441 2.8408 -0.1860 + 272ARG HB215570 7.029 8.081 3.994 -0.5348 3.5151 -0.0975 + 272ARG CG15571 7.212 8.123 4.073 0.8357 0.6589 -0.1706 + 272ARG HG115572 7.262 8.064 3.993 -3.9472 -2.4474 -1.2692 + 272ARG HG215573 7.257 8.112 4.174 -2.0348 0.0432 1.1293 + 272ARG CD15574 7.217 8.271 4.049 -0.2329 -0.0512 -0.0031 + 272ARG HD115575 7.189 8.330 4.139 -0.9370 -0.8780 0.3329 + 272ARG HD215576 7.152 8.308 3.967 -0.7855 1.1138 0.9335 + 272ARG NE15577 7.362 8.291 4.007 0.4692 -0.5944 -0.2207 + 272ARG HE15578 7.388 8.293 3.911 -1.0164 0.6374 -0.6492 + 272ARG CZ15579 7.469 8.308 4.082 0.0222 0.4243 -0.6712 + 272ARG NH115580 7.472 8.319 4.212 0.0062 -0.1308 0.2420 + 272ARG HH1115581 7.388 8.321 4.266 -0.3620 -1.4136 -0.2435 + 272ARG HH1215582 7.558 8.339 4.259 -0.0031 -2.4245 1.3796 + 272ARG NH215583 7.583 8.318 4.013 0.6302 0.4886 -0.1424 + 272ARG HH2115584 7.568 8.326 3.915 1.0185 3.5440 -0.0436 + 272ARG HH2215585 7.672 8.306 4.058 0.4080 -2.6098 -0.3082 + 272ARG C15586 7.126 7.821 4.082 -0.0824 0.0916 -0.4487 + 272ARG O15587 7.243 7.792 4.104 -0.0182 0.2960 -0.3877 + 273GLN N15588 7.056 7.741 4.001 0.3129 0.4640 0.4772 + 273GLN HN15589 7.113 7.667 3.966 0.1642 1.4292 -1.9967 + 273GLN CA15590 6.927 7.758 3.935 -0.1485 0.1373 0.2632 + 273GLN HA15591 6.874 7.845 3.972 -2.4378 0.2298 -2.8423 + 273GLN CB15592 6.935 7.795 3.779 -0.1787 0.6499 -0.2873 + 273GLN HB115593 6.987 7.891 3.761 3.2702 -1.1304 -0.6469 + 273GLN HB215594 6.831 7.802 3.742 -0.3074 0.2136 -0.0220 + 273GLN CG15595 7.017 7.688 3.690 -0.0477 0.0292 -0.0142 + 273GLN HG115596 6.983 7.582 3.696 1.0684 -0.3103 0.4259 + 273GLN HG215597 7.126 7.687 3.713 0.0154 0.4263 -0.2892 + 273GLN CD15598 7.010 7.726 3.544 -0.5682 -1.1807 -0.0850 + 273GLN OE115599 6.951 7.827 3.509 -0.5317 -0.1072 0.7802 + 273GLN NE215600 7.080 7.648 3.456 -0.2854 0.1467 0.5476 + 273GLN HE2115601 7.077 7.673 3.359 0.7994 -2.1247 -0.1276 + 273GLN HE2215602 7.114 7.557 3.478 -0.1741 0.4870 1.8783 + 273GLN C15603 6.847 7.639 3.952 0.8322 -0.3854 -0.6310 + 273GLN O15604 6.899 7.531 3.929 -0.1831 0.2263 0.4267 + 274LEU N15605 6.719 7.656 4.009 0.4153 -0.0037 0.0148 + 274LEU HN15606 6.696 7.749 4.037 1.9540 0.1887 0.7260 + 274LEU CA15607 6.626 7.555 4.028 -0.0024 0.1155 1.1317 + 274LEU HA15608 6.664 7.455 4.011 -0.2231 0.1734 0.2660 + 274LEU CB15609 6.551 7.582 4.162 0.1296 0.1621 0.0509 + 274LEU HB115610 6.459 7.522 4.177 -0.2424 -0.4171 -3.6279 + 274LEU HB215611 6.520 7.689 4.161 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0.8296 + 701CLA CLA57680 2.286 10.905 11.296 0.0995 0.4472 0.0968 + 702CLA CLA57681 7.690 11.350 10.676 -0.1596 -0.6763 -0.4037 + 703CLA CLA57682 9.540 3.378 15.026 -0.0064 -0.0459 0.0919 + 704CLA CLA57683 1.858 7.706 20.264 0.2323 -0.2413 -0.3980 + 705CLA CLA57684 2.975 8.070 21.026 0.1140 -0.1955 -0.3194 + 706CLA CLA57685 9.973 10.591 2.274 -0.2302 -0.3765 0.3162 + 707CLA CLA57686 5.718 8.074 21.388 -0.0321 0.1590 0.1994 + 708CLA CLA57687 5.213 8.077 14.132 -0.3248 0.0472 0.0683 + 709CLA CLA57688 10.486 2.148 13.784 0.0598 0.1092 -0.0035 + 710CLA CLA57689 3.714 7.365 0.948 0.3864 0.0214 0.4538 + 711CLA CLA57690 10.044 3.073 12.272 -0.1003 -0.1388 -0.2190 + 712CLA CLA57691 9.493 4.381 2.820 0.3239 0.0772 -0.1030 + 713CLA CLA57692 8.726 8.559 14.273 -0.0360 0.2437 -0.3725 + 714CLA CLA57693 0.608 10.370 14.439 0.0625 -0.0110 -0.2607 + 715CLA CLA57694 5.822 0.235 21.739 -0.0650 -0.4448 0.0960 + 716CLA CLA57695 8.869 11.403 11.407 0.0664 0.1453 -0.2542 + 717CLA CLA57696 2.286 2.973 9.438 -0.4189 0.0903 -0.0504 + 718CLA CLA57697 10.805 0.323 13.690 0.2061 0.4185 0.0339 + 719CLA CLA57698 8.652 6.542 3.237 0.0554 0.4298 -0.1817 + 720CLA CLA57699 6.178 11.252 22.889 -0.1773 -0.7828 -0.1610 + 721CLA CLA57700 8.923 6.152 11.151 0.1066 -0.0880 0.0982 + 722CLA CLA57701 3.094 11.039 1.241 -0.1267 0.1713 0.1650 + 723CLA CLA57702 2.392 0.255 12.701 0.4432 -0.0004 -0.3435 + 724CLA CLA57703 3.332 0.438 22.576 0.0976 -0.0579 0.1273 + 725CLA CLA57704 3.282 3.004 0.380 0.2677 0.0121 0.3641 + 726CLA CLA57705 8.207 1.104 8.890 -0.2787 0.1497 0.2713 + 727CLA CLA57706 4.642 8.164 14.202 -0.0174 -0.2373 0.1925 + 728CLA CLA57707 4.308 1.653 12.549 0.1307 -0.2085 -0.1615 + 729CLA CLA57708 4.405 6.717 21.474 0.1766 0.0338 -0.1227 + 730CLA CLA57709 4.617 11.594 11.269 -0.2246 -0.2086 0.0103 + 731CLA CLA57710 5.482 10.189 9.048 0.2462 0.0023 0.0779 + 732CLA CLA57711 8.719 2.899 22.008 -0.0533 0.1441 -0.0631 + 733CLA CLA57712 0.910 5.381 14.146 -0.1812 -0.2083 0.4030 + 734CLA CLA57713 9.595 1.882 12.208 -0.1067 0.5543 -0.1748 + 735CLA CLA57714 7.072 2.775 10.246 0.0678 0.1000 0.0180 + 736CLA CLA57715 6.782 6.234 2.267 0.1692 -0.1238 -0.1720 + 737CLA CLA57716 2.967 11.679 0.732 -0.4055 0.0212 0.0034 + 738CLA CLA57717 4.301 0.108 20.924 0.1919 0.1550 0.1294 + 739CLA CLA57718 5.446 0.663 14.550 0.0688 0.3889 0.0013 + 740CLA CLA57719 5.458 11.575 23.248 0.3686 0.0428 -0.0054 + 741CLA CLA57720 7.171 1.057 14.923 0.4170 -0.0548 0.1557 + 742CLA CLA57721 4.358 2.121 12.774 -0.2717 0.2692 0.1553 + 743CLA CLA57722 9.046 1.591 13.004 0.3757 0.4465 -0.0377 + 744CLA CLA57723 0.018 7.504 9.615 0.2290 0.5111 0.1829 + 745CLA CLA57724 2.309 5.582 22.245 0.1069 0.1724 -0.0492 + 746CLA CLA57725 10.404 4.691 9.430 0.1066 0.3122 -0.3139 + 747CLA CLA57726 9.127 0.894 0.678 -0.0870 0.4240 -0.0792 + 748CLA CLA57727 2.883 7.419 22.295 -0.1136 0.2398 -0.0308 + 749CLA CLA57728 7.645 8.851 10.864 0.3368 0.2690 -0.0253 + 750CLA CLA57729 7.904 3.235 2.505 0.7235 -0.0182 0.1021 + 751CLA CLA57730 9.715 8.725 15.180 0.4413 -0.0596 -0.2854 + 752CLA CLA57731 0.328 7.884 10.209 0.0475 0.1577 -0.2846 + 753CLA CLA57732 8.355 2.974 2.668 -0.2105 -0.0917 -0.2594 + 754CLA CLA57733 6.115 4.136 4.530 0.0901 0.1295 0.1001 + 755CLA CLA57734 11.668 9.534 0.965 0.0620 -0.1740 -0.4256 + 756CLA CLA57735 6.984 10.804 13.263 0.2018 -0.3480 0.4057 + 757CLA CLA57736 5.989 3.559 10.101 -0.4473 0.3659 -0.0995 + 758CLA CLA57737 6.252 3.898 13.401 0.0212 0.2485 0.1702 + 759CLA CLA57738 0.534 0.846 22.231 -0.0989 -0.0343 -0.0222 + 760CLA CLA57739 2.685 8.028 11.736 -0.1740 -0.0498 0.4151 + 761CLA CLA57740 4.004 10.841 12.930 -0.0961 0.1356 0.0926 + 762CLA CLA57741 1.374 4.842 13.995 0.0568 0.0293 0.2956 + 763CLA CLA57742 1.121 7.301 9.853 -0.4632 -0.0109 0.0511 + 764CLA CLA57743 2.508 4.582 11.714 0.1005 0.0822 0.2508 + 765CLA CLA57744 0.267 11.127 20.371 0.3288 0.0981 -0.3011 + 766CLA CLA57745 2.282 8.108 2.995 0.1511 0.5509 0.1224 + 767CLA CLA57746 7.857 5.847 20.766 0.1099 -0.3468 0.2794 + 768CLA CLA57747 2.707 9.823 11.737 -0.2131 -0.0067 -0.0307 + 769CLA CLA57748 1.338 11.637 9.219 0.0890 0.3063 0.1641 + 770CLA CLA57749 9.355 8.099 20.527 -0.0864 -0.4552 -0.3516 + 771CLA CLA57750 6.227 5.703 11.457 0.1747 0.4843 0.1450 + 772CLA CLA57751 1.617 11.105 20.251 -0.4398 0.0418 0.4169 + 773CLA CLA57752 11.444 3.072 2.993 0.1876 -0.0550 0.1342 + 774CLA CLA57753 8.276 7.878 21.192 -0.3362 -0.1475 -0.0897 + 775CLA CLA57754 2.566 3.885 14.520 0.4199 0.1591 -0.1074 + 776CLA CLA57755 4.892 7.137 1.621 0.0657 0.0689 0.0418 + 777CLA CLA57756 8.520 11.676 2.533 -0.0438 0.0267 0.2966 + 778CLA CLA57757 0.418 1.111 12.346 -0.2273 0.2245 -0.1322 + 779CLA CLA57758 2.732 0.435 2.928 -0.0128 -0.0464 -0.1735 + 780CLA CLA57759 3.302 0.871 0.201 0.1724 0.5080 -0.2988 + 781CLA CLA57760 8.784 8.943 9.317 0.2454 -0.4877 0.2720 + 782CLA CLA57761 1.190 2.650 21.111 -0.1157 -0.0200 -0.0394 + 783CLA CLA57762 7.503 4.226 22.727 0.1682 0.1239 0.4876 + 784CLA CLA57763 5.549 7.160 20.761 -0.4279 0.3212 -0.1404 + 785CLA CLA57764 10.953 2.542 9.616 0.1039 -0.0903 0.3023 + 786CLA CLA57765 9.683 3.733 23.179 -0.0469 -0.3419 -0.0801 + 787CLA CLA57766 1.328 10.980 9.746 0.1069 -0.1403 0.2552 + 788CLA CLA57767 1.760 0.023 12.953 0.2011 0.1927 -0.0311 + 789CLA CLA57768 9.637 0.786 2.614 0.3778 0.1712 0.0658 + 790CLA CLA57769 6.074 4.410 0.053 0.2791 0.0524 0.4273 + 791CLA CLA57770 1.459 6.035 10.937 -0.0042 -0.1259 0.2794 + 792CLA CLA57771 5.992 4.908 22.204 -0.1385 0.5114 -0.1579 + 793CLA CLA57772 0.927 4.320 11.560 -0.2585 0.1223 -0.0164 + 794TIP3 OH257773 3.358 11.327 15.725 -0.9833 0.4556 0.6205 + 794TIP3 H157774 3.333 11.259 15.787 -0.8291 0.6449 0.8921 + 794TIP3 H257775 3.442 11.298 15.689 -1.1065 0.3126 0.4528 + 795TIP3 OH257776 0.267 4.715 8.404 0.7822 -0.3407 -0.0808 + 795TIP3 H157777 0.233 4.712 8.315 1.1386 0.3070 -0.2460 + 795TIP3 H257778 0.216 4.649 8.452 0.3765 -0.4717 -0.6873 + 796TIP3 OH257779 1.654 1.684 12.216 0.1964 -0.7190 -0.1279 + 796TIP3 H157780 1.588 1.617 12.231 -0.0039 -0.7321 -1.0424 + 796TIP3 H257781 1.723 1.640 12.167 1.6344 -1.1141 2.0860 + 797TIP3 OH257782 11.436 5.266 8.881 0.3944 -0.9221 0.3561 + 797TIP3 H157783 11.522 5.225 8.870 0.1993 -1.3967 0.5763 + 797TIP3 H257784 11.456 5.357 8.902 0.8266 -0.7631 -0.6866 + 798TIP3 OH257785 8.891 10.016 12.992 0.2157 0.1643 0.0577 + 798TIP3 H157786 8.935 10.073 13.055 0.2502 -0.5378 0.6901 + 798TIP3 H257787 8.803 10.002 13.029 0.2799 -0.3581 0.0318 + 799TIP3 OH257788 11.426 0.106 11.196 0.6760 0.4614 0.1444 + 799TIP3 H157789 11.330 0.107 11.199 0.6444 -1.0892 0.8767 + 799TIP3 H257790 11.453 0.109 11.288 1.3256 0.8122 -0.0558 + 800TIP3 OH257791 8.745 1.085 15.373 -0.3241 -0.2179 0.4593 + 800TIP3 H157792 8.818 1.047 15.421 0.7318 4.2563 3.0094 + 800TIP3 H257793 8.786 1.143 15.309 -1.7092 -0.4895 -0.7216 + 801TIP3 OH257794 2.067 8.479 7.174 -0.0952 -0.3361 0.1890 + 801TIP3 H157795 2.131 8.439 7.115 -0.4026 -2.2510 1.0528 + 801TIP3 H257796 2.070 8.572 7.154 2.3264 -0.4664 -0.3951 + 802TIP3 OH257797 10.758 4.147 13.946 0.3530 -0.5502 -0.1227 + 802TIP3 H157798 10.697 4.220 13.938 0.5623 -0.5674 -2.2233 + 802TIP3 H257799 10.712 4.084 14.001 -0.6160 0.3454 0.1199 + 803TIP3 OH257800 9.863 9.626 15.962 0.4007 0.0149 -0.1161 + 803TIP3 H157801 9.825 9.692 16.020 -0.1078 -0.6864 0.3750 + 803TIP3 H257802 9.810 9.631 15.882 0.1145 -0.0649 0.0675 + 804TIP3 OH257803 4.181 3.175 12.795 -1.1322 0.3170 -0.0527 + 804TIP3 H157804 4.105 3.146 12.745 -1.0888 -1.0496 0.6484 + 804TIP3 H257805 4.227 3.095 12.818 0.2004 1.0824 0.0659 + 805TIP3 OH257806 10.671 0.900 11.874 0.2393 -0.0619 -0.0742 + 805TIP3 H157807 10.764 0.900 11.897 0.7846 0.6961 -1.9839 + 805TIP3 H257808 10.653 0.811 11.843 0.1242 -0.4073 0.9611 + 806TIP3 OH257809 8.337 0.847 13.467 0.1689 0.3237 0.4213 + 806TIP3 H157810 8.324 0.844 13.562 0.4411 -1.0804 0.4253 + 806TIP3 H257811 8.267 0.905 13.436 -1.1729 -0.7672 1.2870 + 807TIP3 OH257812 9.404 6.809 12.771 -0.4332 0.3000 0.2758 + 807TIP3 H157813 9.494 6.778 12.768 -0.2027 0.8974 0.8208 + 807TIP3 H257814 9.375 6.809 12.679 -0.6051 -1.9148 0.2821 + 808TIP3 OH257815 2.799 6.148 15.330 -0.2061 0.6284 0.2202 + 808TIP3 H157816 2.731 6.096 15.374 -0.7892 1.2824 0.1172 + 808TIP3 H257817 2.781 6.238 15.357 -0.2917 0.9834 -0.9886 + 809TIP3 OH257818 3.237 8.888 9.960 -0.3919 0.0155 -0.1021 + 809TIP3 H157819 3.165 8.943 9.992 -1.6776 -1.2483 -0.6889 + 809TIP3 H257820 3.311 8.910 10.015 -1.7963 -0.1433 1.9515 + 810TIP3 OH257821 1.278 1.356 12.794 -0.3594 -0.0995 -0.1348 + 810TIP3 H157822 1.218 1.352 12.867 0.5612 0.3289 0.6729 + 810TIP3 H257823 1.223 1.344 12.716 -1.3086 -0.8099 0.6311 + 811TIP3 OH257824 10.422 3.164 14.397 0.1197 0.1882 0.1161 + 811TIP3 H157825 10.335 3.123 14.406 -0.7221 1.3448 -2.0020 + 811TIP3 H257826 10.410 3.253 14.431 0.5630 0.2484 0.1163 + 812TIP3 OH257827 10.214 1.636 9.343 -0.2408 -0.2349 -0.0846 + 812TIP3 H157828 10.181 1.616 9.255 -1.4114 -0.8599 0.4618 + 812TIP3 H257829 10.139 1.674 9.389 0.5782 0.8105 0.4187 + 813TIP3 OH257830 0.166 4.225 10.630 -0.2417 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4.445 0.575 14.091 -0.1500 0.4148 -0.6340 + 819TIP3 OH257848 9.262 0.751 10.492 -0.1350 -0.6030 0.3530 + 819TIP3 H157849 9.192 0.798 10.448 -0.2003 0.8008 1.8620 + 819TIP3 H257850 9.322 0.726 10.422 -1.8322 -1.3502 -0.8955 + 820TIP3 OH257851 5.897 10.011 8.967 0.8046 -0.3362 0.4995 + 820TIP3 H157852 5.813 9.966 8.970 0.0187 0.9712 -0.4629 + 820TIP3 H257853 5.906 10.052 9.053 0.0154 0.2255 0.3273 + 821TIP3 OH257854 2.471 1.426 15.530 -0.1581 0.1170 0.0734 + 821TIP3 H157855 2.525 1.470 15.464 -0.5973 0.7444 0.1213 + 821TIP3 H257856 2.478 1.481 15.608 -0.6856 0.0877 0.1463 + 822TIP3 OH257857 8.731 11.626 11.585 0.8131 0.3583 -0.7766 + 822TIP3 H157858 8.652 11.649 11.535 1.5445 2.1535 -1.1537 + 822TIP3 H257859 8.769 11.553 11.535 -0.4629 -0.4076 -0.7026 + 823TIP3 OH257860 2.310 1.689 14.004 -0.1000 0.8369 -0.2614 + 823TIP3 H157861 2.365 1.668 13.929 1.9925 -0.2203 1.4424 + 823TIP3 H257862 2.290 1.605 14.044 -1.6825 1.3363 0.0757 + 824TIP3 OH257863 4.670 0.015 12.905 0.0861 0.2999 -0.5410 + 824TIP3 H157864 4.715 0.011 12.821 0.4346 -1.0348 -0.3086 + 824TIP3 H257865 4.737 -0.010 12.969 0.1892 2.5055 0.3186 + 825TIP3 OH257866 4.199 0.833 14.462 0.1423 -0.0951 0.1755 + 825TIP3 H157867 4.269 0.834 14.398 -0.6778 -2.8512 -0.8797 + 825TIP3 H257868 4.124 0.872 14.416 0.2214 0.3101 0.3779 + 826TIP3 OH257869 5.732 5.830 8.134 0.4235 0.8058 -0.4929 + 826TIP3 H157870 5.795 5.886 8.179 0.5888 -0.0966 0.4239 + 826TIP3 H257871 5.786 5.766 8.087 0.2528 -0.7732 1.3140 + 827TIP3 OH257872 6.363 6.148 14.077 -0.5332 0.0253 0.0341 + 827TIP3 H157873 6.353 6.057 14.107 0.0936 -1.3048 -3.3014 + 827TIP3 H257874 6.285 6.164 14.023 0.2172 0.8009 -0.8523 + 828TIP3 OH257875 11.054 9.054 15.836 -0.1499 -0.0419 0.5041 + 828TIP3 H157876 11.041 8.998 15.912 -1.4899 1.2330 1.2678 + 828TIP3 H257877 11.148 9.068 15.832 -0.1294 0.8402 2.6898 + 829TIP3 OH257878 2.377 8.909 8.959 -0.3755 0.8529 -0.0101 + 829TIP3 H157879 2.324 8.833 8.936 -0.2108 -1.0548 4.7274 + 829TIP3 H257880 2.453 8.904 8.902 -0.9957 -1.7767 -0.7374 + 830TIP3 OH257881 3.325 7.663 8.140 -0.7244 0.7675 -0.5069 + 830TIP3 H157882 3.292 7.682 8.228 -1.8122 -0.7474 -0.5655 + 830TIP3 H257883 3.404 7.611 8.155 -0.1269 1.6672 -0.4289 + 831TIP3 OH257884 3.763 2.832 10.652 -0.1198 -1.3201 -0.2596 + 831TIP3 H157885 3.851 2.858 10.623 -0.4006 -0.0038 0.0115 + 831TIP3 H257886 3.730 2.908 10.700 -0.9024 -2.2961 0.7979 + 832TIP3 OH257887 2.022 8.593 14.372 -0.0731 -0.0777 -0.3229 + 832TIP3 H157888 2.062 8.646 14.440 1.7008 -2.0207 0.2649 + 832TIP3 H257889 2.039 8.642 14.291 -0.5014 1.3080 0.3935 + 833TIP3 OH257890 7.867 2.355 9.991 0.6933 0.3573 0.5432 + 833TIP3 H157891 7.843 2.340 9.900 0.1948 0.0133 0.7244 + 833TIP3 H257892 7.903 2.443 9.993 0.5717 0.4171 0.0396 + 834TIP3 OH257893 8.869 3.815 12.416 -0.6416 0.2156 0.1054 + 834TIP3 H157894 8.919 3.763 12.479 1.6479 0.4734 -1.3899 + 834TIP3 H257895 8.861 3.758 12.340 -2.3947 0.3212 0.1814 + 835TIP3 OH257896 11.555 6.646 8.157 0.1296 0.1272 0.8869 + 835TIP3 H157897 11.464 6.617 8.159 0.2330 -0.1699 1.5160 + 835TIP3 H257898 11.605 6.566 8.139 0.1359 0.6460 -1.8460 + 836TIP3 OH257899 5.237 4.397 13.411 -0.3236 0.2299 -0.1861 + 836TIP3 H157900 5.202 4.323 13.361 0.9677 -1.3208 1.0866 + 836TIP3 H257901 5.289 4.356 13.480 -0.2750 2.3406 1.0944 + 837TIP3 OH257902 9.453 3.823 13.874 0.1583 -0.0902 -0.4340 + 837TIP3 H157903 9.477 3.732 13.856 0.5739 0.1218 -1.0013 + 837TIP3 H257904 9.520 3.874 13.829 0.0686 0.4971 0.0873 + 838TIP3 OH257905 7.246 10.274 13.228 -0.0229 -0.1040 0.3178 + 838TIP3 H157906 7.222 10.327 13.151 0.0427 0.5998 0.7755 + 838TIP3 H257907 7.314 10.324 13.271 2.1219 -1.9020 -0.7659 + 839TIP3 OH257908 3.606 6.700 10.723 0.0366 -0.3068 0.6792 + 839TIP3 H157909 3.544 6.677 10.655 1.9715 -2.3669 -0.5123 + 839TIP3 H257910 3.554 6.747 10.788 -1.9808 1.3724 -1.9435 + 840TIP3 OH257911 0.935 10.410 13.762 -0.0400 -0.2835 0.6412 + 840TIP3 H157912 1.009 10.472 13.763 2.1312 -2.6933 2.1866 + 840TIP3 H257913 0.890 10.426 13.845 -0.3545 0.1223 0.4012 + 841TIP3 OH257914 5.817 0.509 12.399 0.1083 -0.2349 -0.3152 + 841TIP3 H157915 5.727 0.521 12.369 -0.5669 -1.0737 1.2671 + 841TIP3 H257916 5.825 0.414 12.414 1.0072 -0.0785 0.2682 + 842TIP3 OH257917 3.070 1.586 11.113 -0.2388 0.5497 -0.1534 + 842TIP3 H157918 3.137 1.654 11.118 -1.7928 2.0826 0.8975 + 842TIP3 H257919 3.044 1.570 11.204 -0.3388 -1.0524 -0.4237 + 843TIP3 OH257920 3.633 11.215 7.780 0.5581 -0.2634 0.2843 + 843TIP3 H157921 3.556 11.181 7.734 -0.1079 1.1756 0.2760 + 843TIP3 H257922 3.637 11.166 7.862 -1.6736 1.0798 1.2807 + 844TIP3 OH257923 3.197 0.143 10.909 0.0929 -0.2362 0.2199 + 844TIP3 H157924 3.166 0.227 10.876 0.4608 -0.3662 -0.4787 + 844TIP3 H257925 3.146 0.077 10.860 -0.2258 -0.4209 0.7933 + 845TIP3 OH257926 6.829 5.568 12.559 -0.4100 0.1983 -0.0315 + 845TIP3 H157927 6.755 5.536 12.610 -1.1845 2.4833 0.4246 + 845TIP3 H257928 6.888 5.605 12.625 -0.2091 0.8989 -0.6000 + 846TIP3 OH257929 3.458 5.189 14.684 -0.3938 0.3050 -0.4846 + 846TIP3 H157930 3.553 5.207 14.684 -0.0885 -1.1388 -1.5514 + 846TIP3 H257931 3.446 5.128 14.757 -0.9124 2.1593 1.0748 + 847TIP3 OH257932 7.966 0.665 12.641 -0.5885 0.2221 0.0776 + 847TIP3 H157933 7.996 0.575 12.652 2.5154 1.1404 -0.1436 + 847TIP3 H257934 7.977 0.706 12.726 0.6513 1.0831 -0.4737 + 848TIP3 OH257935 2.442 8.390 8.798 -0.0649 -0.3540 -0.3186 + 848TIP3 H157936 2.435 8.395 8.894 -1.2989 1.5220 -0.4448 + 848TIP3 H257937 2.479 8.475 8.773 1.3657 -1.2843 -1.4515 + 849TIP3 OH257938 1.298 0.905 13.706 0.1249 -0.2567 -0.3281 + 849TIP3 H157939 1.215 0.937 13.670 0.0496 -0.0453 0.0252 + 849TIP3 H257940 1.365 0.958 13.663 -0.0447 1.0683 0.9208 + 850TIP3 OH257941 9.096 6.904 11.232 1.0657 -0.8691 -0.1689 + 850TIP3 H157942 9.156 6.883 11.304 0.6918 1.1119 0.7646 + 850TIP3 H257943 9.133 6.983 11.192 -2.1150 2.0198 2.0382 + 851TIP3 OH257944 2.052 1.320 15.494 0.2356 0.6451 -0.6623 + 851TIP3 H157945 2.060 1.397 15.549 -0.0239 0.3948 -0.2739 + 851TIP3 H257946 1.987 1.265 15.538 -0.2788 0.6287 -1.4229 + 852TIP3 OH257947 9.743 8.880 12.274 0.6613 0.5239 -0.2616 + 852TIP3 H157948 9.671 8.931 12.238 1.1592 1.3172 -0.1652 + 852TIP3 H257949 9.772 8.824 12.202 -0.2760 -0.0786 -0.1908 + 853TIP3 OH257950 11.474 11.412 10.750 0.3455 0.2143 -0.1236 + 853TIP3 H157951 11.550 11.470 10.750 1.3547 -0.9833 1.7864 + 853TIP3 H257952 11.401 11.466 10.780 0.6803 1.0870 -0.8527 + 854TIP3 OH257953 1.895 11.597 12.391 -0.0242 -0.0644 0.2276 + 854TIP3 H157954 1.990 11.586 12.394 0.2357 1.9343 0.5049 + 854TIP3 H257955 1.869 11.603 12.482 0.0485 2.5048 0.1429 + 855TIP3 OH257956 10.847 5.013 13.625 0.0370 -0.2530 0.0893 + 855TIP3 H157957 10.806 4.927 13.626 -0.7628 0.1184 0.3147 + 855TIP3 H257958 10.821 5.052 13.542 -0.1782 0.0336 0.2863 + 856TIP3 OH257959 4.601 10.928 9.669 -0.2577 -0.1605 0.2944 + 856TIP3 H157960 4.559 10.922 9.755 2.0104 2.0525 1.7076 + 856TIP3 H257961 4.690 10.896 9.683 -0.3690 -1.6279 -1.7900 + 857TIP3 OH257962 7.154 5.947 11.454 -0.5215 -0.2653 0.2962 + 857TIP3 H157963 7.207 5.974 11.380 0.8449 -2.6748 0.2756 + 857TIP3 H257964 7.218 5.918 11.520 -1.7358 0.4183 1.8488 + 858TIP3 OH257965 6.298 10.400 8.781 0.1401 0.4060 -0.7672 + 858TIP3 H157966 6.258 10.423 8.697 -1.2868 0.7321 -0.0270 + 858TIP3 H257967 6.392 10.413 8.767 -0.1120 0.8926 -2.1686 + 859TIP3 OH257968 4.116 9.453 7.846 -0.2967 0.3662 -0.3321 + 859TIP3 H157969 4.200 9.463 7.800 -0.1468 0.4086 -0.0469 + 859TIP3 H257970 4.139 9.451 7.938 -0.5311 -0.4945 -0.2894 + 860TIP3 OH257971 8.403 9.400 15.625 0.0587 0.4348 0.3038 + 860TIP3 H157972 8.337 9.335 15.649 0.0061 -0.1772 -1.3617 + 860TIP3 H257973 8.395 9.409 15.530 1.2826 1.5590 0.2701 + 861TIP3 OH257974 6.534 1.324 14.969 -0.7313 -0.0780 0.0173 + 861TIP3 H157975 6.499 1.242 14.935 1.3008 -0.8402 -0.3689 + 861TIP3 H257976 6.496 1.391 14.911 -3.7146 -0.4711 1.3323 + 862TIP3 OH257977 3.062 4.874 9.600 0.4066 -0.8285 -0.2311 + 862TIP3 H157978 3.002 4.935 9.642 0.5831 -0.3038 -0.7411 + 862TIP3 H257979 3.125 4.852 9.669 2.0426 1.7651 -0.7716 + 863TIP3 OH257980 9.279 6.225 9.428 -0.2363 -0.3284 -0.0932 + 863TIP3 H157981 9.374 6.220 9.414 -0.3260 -0.5740 -0.6743 + 863TIP3 H257982 9.268 6.291 9.496 0.2650 0.9039 -1.1432 + 864TIP3 OH257983 2.670 0.493 13.693 -0.3793 -0.5048 -0.1830 + 864TIP3 H157984 2.590 0.447 13.720 -0.4439 -1.3001 -1.6052 + 864TIP3 H257985 2.706 0.438 13.623 0.7260 0.5119 -0.4424 + 865TIP3 OH257986 10.818 3.717 9.715 0.1535 0.0423 -0.1012 + 865TIP3 H157987 10.903 3.684 9.745 0.3836 0.1001 -0.6625 + 865TIP3 H257988 10.772 3.640 9.681 -0.5166 -0.2003 1.3001 + 866TIP3 OH257989 5.511 1.177 13.953 -0.2662 -0.1036 0.2374 + 866TIP3 H157990 5.513 1.273 13.960 -1.7165 -0.0039 -0.4372 + 866TIP3 H257991 5.450 1.149 14.021 -0.5691 -0.4819 -0.1902 + 867TIP3 OH257992 9.357 6.194 11.465 0.0384 -0.5901 0.0603 + 867TIP3 H157993 9.350 6.258 11.394 -1.1157 -0.0884 0.6026 + 867TIP3 H257994 9.362 6.109 11.420 -0.2052 -0.2459 -0.6334 + 868TIP3 OH257995 9.544 9.418 13.571 -0.8420 -0.3306 -0.3914 + 868TIP3 H157996 9.508 9.505 13.583 -0.0277 0.0754 -0.8100 + 868TIP3 H257997 9.568 9.414 13.478 -1.5447 -1.2700 -0.5570 + 869TIP3 OH257998 10.565 10.241 11.777 -0.2409 0.0206 0.2198 + 869TIP3 H157999 10.597 10.252 11.866 0.8614 -0.4929 -0.0935 + 869TIP3 H258000 10.559 10.330 11.742 1.2782 0.1148 0.1579 + 870TIP3 OH258001 0.239 6.838 12.847 0.2786 0.2408 0.1721 + 870TIP3 H158002 0.302 6.864 12.914 0.5856 -0.5681 0.1994 + 870TIP3 H258003 0.255 6.745 12.832 -0.2513 0.2491 -0.5308 + 871TIP3 OH258004 3.674 0.641 13.784 -0.7839 -0.3834 0.3424 + 871TIP3 H158005 3.589 0.684 13.796 -1.8729 -2.4453 0.6063 + 871TIP3 H258006 3.661 0.584 13.708 1.0579 0.7846 -0.9243 + 872TIP3 OH258007 4.590 8.891 11.051 0.7044 -0.1897 0.2000 + 872TIP3 H158008 4.529 8.879 10.978 1.0763 -0.1176 -0.1247 + 872TIP3 H258009 4.677 8.886 11.011 0.9162 -0.5678 0.7054 + 873TIP3 OH258010 2.502 10.430 1.831 -0.4761 0.1411 0.1703 + 873TIP3 H158011 2.493 10.411 1.737 2.4392 -0.0620 -0.1461 + 873TIP3 H258012 2.505 10.344 1.873 1.5231 0.1067 0.0259 + 874TIP3 OH258013 6.770 4.644 9.585 -0.0893 -0.0272 0.1304 + 874TIP3 H158014 6.748 4.729 9.624 -0.6491 -1.2881 2.8021 + 874TIP3 H258015 6.861 4.629 9.610 0.6265 0.5706 -1.9700 + 875TIP3 OH258016 0.809 9.618 11.022 -0.0244 0.3549 0.4454 + 875TIP3 H158017 0.715 9.622 11.006 0.1492 2.0556 -0.4735 + 875TIP3 H258018 0.849 9.630 10.935 1.0191 0.5384 0.9294 + 876TIP3 OH258019 1.090 7.504 12.081 -0.2249 -0.4696 -0.0453 + 876TIP3 H158020 1.060 7.556 12.155 -0.8745 0.0753 -0.6716 + 876TIP3 H258021 1.010 7.465 12.045 -0.0858 0.2131 -1.1551 + 877TIP3 OH258022 0.637 8.911 9.420 0.4954 0.1958 0.0090 + 877TIP3 H158023 0.689 8.837 9.451 -1.8616 -1.1396 0.9423 + 877TIP3 H258024 0.647 8.977 9.489 0.6988 -0.1523 0.3173 + 878TIP3 OH258025 0.725 9.439 14.999 0.7161 -0.7446 0.4013 + 878TIP3 H158026 0.645 9.421 15.047 0.8246 0.4947 1.0898 + 878TIP3 H258027 0.708 9.521 14.954 0.8864 -1.5005 -1.1174 + 879TIP3 OH258028 7.550 1.831 16.957 -0.2596 -0.1804 -0.3399 + 879TIP3 H158029 7.627 1.887 16.959 -0.0945 -0.4012 -0.3853 + 879TIP3 H258030 7.569 1.762 17.022 -0.4210 -0.2338 -0.3492 + 880TIP3 OH258031 10.211 8.546 9.705 -0.4617 0.2123 -0.0150 + 880TIP3 H158032 10.292 8.499 9.725 -1.1807 -1.3510 -0.5976 + 880TIP3 H258033 10.172 8.564 9.791 0.1171 0.2551 0.2402 + 881TIP3 OH258034 4.536 0.419 11.778 -0.1284 0.5876 0.1976 + 881TIP3 H158035 4.454 0.441 11.733 -0.2887 2.8863 1.4685 + 881TIP3 H258036 4.510 0.358 11.847 -1.0228 2.0909 1.2580 + 882TIP3 OH258037 6.452 4.177 10.797 -0.2463 -0.3067 0.5842 + 882TIP3 H158038 6.409 4.151 10.715 2.5897 0.7842 -1.4148 + 882TIP3 H258039 6.462 4.095 10.845 -4.1343 -0.6652 1.1379 + 883TIP3 OH258040 5.682 8.405 14.983 0.0785 0.5533 -0.5116 + 883TIP3 H158041 5.595 8.381 14.952 -0.0174 -0.4406 0.5023 + 883TIP3 H258042 5.711 8.473 14.921 0.2735 -1.9414 -3.3806 + 884TIP3 OH258043 3.688 4.456 10.950 -0.4729 0.3785 -0.1225 + 884TIP3 H158044 3.599 4.486 10.968 -0.7566 -0.0149 -0.8371 + 884TIP3 H258045 3.744 4.516 11.000 -1.0993 1.1810 -0.3608 + 885TIP3 OH258046 4.724 11.692 8.729 0.4778 -0.1036 0.6633 + 885TIP3 H158047 4.770 11.688 8.813 -1.9145 -0.6187 2.0538 + 885TIP3 H258048 4.700 11.601 8.710 -0.5194 0.2023 0.3636 + 886TIP3 OH258049 3.648 9.148 13.309 -0.1753 0.2627 0.4714 + 886TIP3 H158050 3.742 9.126 13.310 -0.0475 0.5586 -1.4569 + 886TIP3 H258051 3.623 9.148 13.402 1.2893 -1.6516 0.9374 + 887TIP3 OH258052 2.855 6.699 11.592 -0.0260 0.0252 -0.4396 + 887TIP3 H158053 2.858 6.678 11.685 1.0016 1.8401 -0.0187 + 887TIP3 H258054 2.842 6.615 11.549 1.1484 -1.0698 1.2481 + 888TIP3 OH258055 2.760 3.974 8.220 -0.0492 0.6497 -0.1219 + 888TIP3 H158056 2.750 3.880 8.235 -0.9490 0.7545 -0.0159 + 888TIP3 H258057 2.692 3.995 8.157 -0.4183 1.3831 0.5058 + 889TIP3 OH258058 3.479 3.902 15.147 -0.0437 -0.2355 -0.3265 + 889TIP3 H158059 3.429 3.871 15.222 -0.4180 -1.0777 -0.9047 + 889TIP3 H258060 3.415 3.906 15.076 0.1190 1.3571 -0.4098 + 890TIP3 OH258061 7.449 10.885 10.528 -0.2171 0.5623 -0.4662 + 890TIP3 H158062 7.520 10.935 10.567 -0.6231 1.0336 -0.3326 + 890TIP3 H258063 7.471 10.881 10.434 0.6472 -0.3966 -0.2478 + 891TIP3 OH258064 0.650 0.796 10.653 -0.7243 0.0799 0.2365 + 891TIP3 H158065 0.609 0.875 10.619 0.4507 0.1565 -1.1349 + 891TIP3 H258066 0.580 0.750 10.699 -2.0423 0.7704 -0.9856 + 892TIP3 OH258067 2.839 3.505 11.511 -0.5811 -0.4861 -0.2960 + 892TIP3 H158068 2.796 3.477 11.430 -0.4612 2.5307 -1.5433 + 892TIP3 H258069 2.841 3.601 11.505 -2.2781 0.0978 4.1284 + 893TIP3 OH258070 1.663 1.604 15.764 0.1585 0.0425 -0.5943 + 893TIP3 H158071 1.732 1.655 15.808 0.7534 -1.1512 -0.0991 + 893TIP3 H258072 1.659 1.641 15.676 0.1393 1.3476 -0.0819 + 894TIP3 OH258073 5.822 5.073 13.107 -0.5504 -0.1552 -0.3798 + 894TIP3 H158074 5.753 5.022 13.063 -0.0136 0.0153 -1.4455 + 894TIP3 H258075 5.851 5.136 13.041 1.5041 -1.0481 -0.3952 + 895TIP3 OH258076 5.579 7.678 10.891 0.0956 -0.5689 -0.2646 + 895TIP3 H158077 5.608 7.588 10.906 -0.4037 -0.7870 -0.6162 + 895TIP3 H258078 5.492 7.682 10.931 0.7768 0.2250 1.2340 + 896TIP3 OH258079 4.756 7.786 10.723 0.1796 -0.5402 -0.1222 + 896TIP3 H158080 4.847 7.789 10.754 -0.0028 -1.3424 0.5343 + 896TIP3 H258081 4.706 7.829 10.793 -0.2763 -2.6293 0.9123 + 897TIP3 OH258082 6.651 3.606 14.484 -0.4633 -0.2705 -0.1492 + 897TIP3 H158083 6.610 3.688 14.457 0.3784 0.1074 -0.3162 + 897TIP3 H258084 6.716 3.588 14.416 -1.0877 -1.4342 -0.4751 + 898TIP3 OH258085 9.897 0.278 12.914 0.1428 0.1508 0.1359 + 898TIP3 H158086 9.958 0.347 12.940 -0.7625 0.6857 0.9039 + 898TIP3 H258087 9.811 0.320 12.918 -0.3088 -0.6664 -0.6646 + 899TIP3 OH258088 4.614 0.148 8.272 -0.2337 -0.3522 0.6594 + 899TIP3 H158089 4.626 0.165 8.366 1.0100 -1.3863 0.7112 + 899TIP3 H258090 4.520 0.162 8.258 -0.1992 1.3127 1.7234 + 900TIP3 OH258091 1.032 4.699 12.655 0.1277 0.1798 -0.0305 + 900TIP3 H158092 1.013 4.781 12.610 0.2049 -0.0386 -0.4746 + 900TIP3 H258093 1.087 4.723 12.729 -0.1085 0.5636 0.0211 + 901TIP3 OH258094 6.876 8.641 13.204 0.2161 -0.2454 -0.5766 + 901TIP3 H158095 6.898 8.553 13.235 0.9102 0.2916 0.5550 + 901TIP3 H258096 6.947 8.664 13.145 0.1731 -0.3444 -0.6675 + 902TIP3 OH258097 11.474 1.139 11.903 0.5452 0.3702 -0.3632 + 902TIP3 H158098 11.402 1.096 11.950 0.5684 0.0208 -0.6405 + 902TIP3 H258099 11.494 1.216 11.956 -1.5944 1.7999 -1.4797 + 903TIP3 OH258100 8.519 1.643 10.503 -0.3391 0.2256 -0.3419 + 903TIP3 H158101 8.455 1.572 10.502 -0.0290 -0.0767 0.6462 + 903TIP3 H258102 8.588 1.613 10.562 0.4325 0.8025 -0.9301 + 904TIP3 OH258103 1.657 5.240 12.975 0.4386 -0.2852 -0.2374 + 904TIP3 H158104 1.732 5.237 12.916 0.1074 1.7933 -0.8454 + 904TIP3 H258105 1.651 5.332 13.002 -2.4213 -0.1631 -0.9685 + 905TIP3 OH258106 0.343 11.309 10.499 -0.1453 -0.8777 0.4241 + 905TIP3 H158107 0.247 11.305 10.507 -0.4250 -1.6826 -2.3200 + 905TIP3 H258108 0.363 11.250 10.428 2.5877 -1.6739 1.7371 + 906TIP3 OH258109 6.266 6.469 11.855 0.3101 -0.1002 -0.1097 + 906TIP3 H158110 6.316 6.410 11.911 0.2571 0.0913 0.1398 + 906TIP3 H258111 6.256 6.421 11.773 3.5571 1.0595 -1.3113 + 907TIP3 OH258112 7.047 9.210 8.447 -0.4063 0.1568 -0.4789 + 907TIP3 H158113 7.075 9.136 8.501 -1.2288 0.2462 0.0752 + 907TIP3 H258114 6.981 9.255 8.499 0.3461 1.5137 -0.6463 + 908TIP3 OH258115 1.989 1.774 10.762 -0.7128 0.2925 0.1957 + 908TIP3 H158116 2.003 1.836 10.690 0.0906 -1.1835 -0.9844 + 908TIP3 H258117 1.895 1.757 10.761 -0.8660 1.1143 0.2037 + 909TIP3 OH258118 4.257 8.262 14.713 -0.1453 0.2484 -0.3651 + 909TIP3 H158119 4.336 8.245 14.662 -0.5171 0.4757 -1.0317 + 909TIP3 H258120 4.188 8.271 14.647 -0.6529 0.4515 0.1880 + 910TIP3 OH258121 10.835 3.665 10.653 0.1292 0.2981 0.2118 + 910TIP3 H158122 10.858 3.621 10.572 0.1257 -0.8068 0.7984 + 910TIP3 H258123 10.807 3.753 10.626 1.6202 0.4814 -0.8338 + 911TIP3 OH258124 5.563 7.702 13.893 0.0880 0.1907 -0.6106 + 911TIP3 H158125 5.566 7.697 13.989 -0.3060 -0.7065 -0.6307 + 911TIP3 H258126 5.531 7.790 13.874 -3.3054 -0.6961 0.2015 + 912TIP3 OH258127 9.778 11.294 15.011 0.4394 -0.2253 0.4447 + 912TIP3 H158128 9.722 11.219 14.995 -0.0945 0.2842 -0.1212 + 912TIP3 H258129 9.766 11.315 15.104 0.1308 -0.4632 0.4569 + 913TIP3 OH258130 8.225 2.879 12.748 0.5667 0.2059 -0.3567 + 913TIP3 H158131 8.135 2.903 12.770 0.7333 0.6413 -0.1237 + 913TIP3 H258132 8.275 2.906 12.825 0.3933 -3.6382 1.3336 + 914TIP3 OH258133 4.791 1.893 10.968 -0.3402 -0.5242 -0.0742 + 914TIP3 H158134 4.856 1.846 10.915 0.0712 -1.9004 1.5518 + 914TIP3 H258135 4.778 1.837 11.044 1.4295 2.7470 2.9226 + 915TIP3 OH258136 7.512 4.294 11.385 0.1815 0.1488 -0.6971 + 915TIP3 H158137 7.522 4.320 11.293 -1.7923 0.8454 -0.7646 + 915TIP3 H258138 7.425 4.255 11.390 0.4244 -0.2652 0.8043 + 916TIP3 OH258139 7.897 5.910 9.404 0.6471 -0.2610 -0.9136 + 916TIP3 H158140 7.960 5.918 9.476 0.8121 -1.3611 -0.9165 + 916TIP3 H258141 7.859 5.997 9.395 0.8287 -0.0377 0.3226 + 917TIP3 OH258142 1.425 2.082 7.565 0.3697 -0.1910 -0.7680 + 917TIP3 H158143 1.520 2.088 7.574 0.2619 -0.0392 0.4121 + 917TIP3 H258144 1.409 1.993 7.536 0.8914 -0.1071 -1.3372 + 918TIP3 OH258145 0.616 9.188 9.025 0.1773 -0.2616 0.0576 + 918TIP3 H158146 0.601 9.197 9.119 -0.6892 -1.0299 0.0087 + 918TIP3 H258147 0.670 9.109 9.017 -1.3183 -1.3063 -0.1834 + 919TIP3 OH258148 9.484 0.575 12.252 -0.6498 -0.3629 0.5756 + 919TIP3 H158149 9.425 0.500 12.258 -0.7949 -0.3206 -0.1863 + 919TIP3 H258150 9.443 0.632 12.186 0.1690 -0.2726 0.1391 + 920TIP3 OH258151 4.077 11.085 11.834 -0.3348 -0.1274 -0.1614 + 920TIP3 H158152 4.138 11.015 11.856 -0.8741 -0.5975 -0.1532 + 920TIP3 H258153 4.023 11.049 11.763 0.0123 0.6224 -0.8193 + 921TIP3 OH258154 0.860 2.753 9.623 0.1702 -0.1680 -0.4103 + 921TIP3 H158155 0.916 2.792 9.690 0.3959 2.1753 -1.8670 + 921TIP3 H258156 0.912 2.681 9.587 0.7794 -0.2680 0.6229 + 922TIP3 OH258157 2.428 9.879 11.658 -0.3056 0.5843 0.6063 + 922TIP3 H158158 2.513 9.836 11.650 -1.2421 -0.9706 -2.2884 + 922TIP3 H258159 2.426 9.911 11.748 3.6735 1.5149 0.5574 + 923TIP3 OH258160 8.194 6.765 11.600 0.2703 -0.8468 -0.0463 + 923TIP3 H158161 8.099 6.778 11.591 0.3550 0.1581 0.3392 + 923TIP3 H258162 8.220 6.829 11.666 1.3422 -0.5862 -0.7089 + 924TIP3 OH258163 8.166 1.673 11.050 0.2607 0.2710 -0.0896 + 924TIP3 H158164 8.151 1.723 11.131 1.2408 1.3145 -0.5232 + 924TIP3 H258165 8.252 1.702 11.020 -0.0444 -0.1784 -1.4516 + 925TIP3 OH258166 5.685 6.057 9.524 -0.2395 0.2083 0.0548 + 925TIP3 H158167 5.739 6.045 9.446 -1.2658 -0.9674 -0.5010 + 925TIP3 H258168 5.616 5.991 9.516 -1.3839 1.2262 1.0653 + 926TIP3 OH258169 10.251 4.127 11.875 0.6120 0.0342 0.6785 + 926TIP3 H158170 10.274 4.191 11.808 -0.2610 1.5216 1.7306 + 926TIP3 H258171 10.314 4.142 11.945 -0.5449 0.8624 1.5846 + 927TIP3 OH258172 11.416 2.296 10.803 0.0610 0.1856 0.2657 + 927TIP3 H158173 11.503 2.334 10.787 0.2049 -0.6566 -1.1810 + 927TIP3 H258174 11.412 2.283 10.897 1.7360 -0.2814 0.2965 + 928TIP3 OH258175 10.347 0.389 13.385 0.0058 0.3552 0.5302 + 928TIP3 H158176 10.436 0.397 13.420 0.3799 -0.7889 -0.0857 + 928TIP3 H258177 10.310 0.477 13.392 0.9125 0.6867 1.5045 + 929TIP3 OH258178 9.414 11.549 14.814 0.1246 0.7330 0.1836 + 929TIP3 H158179 9.366 11.479 14.769 -0.9039 0.4693 1.5952 + 929TIP3 H258180 9.359 11.627 14.801 -0.3161 0.6000 1.1463 + 930TIP3 OH258181 7.324 6.850 10.860 0.7121 -0.1985 -0.0330 + 930TIP3 H158182 7.291 6.912 10.924 -0.4107 0.9975 -1.6810 + 930TIP3 H258183 7.291 6.765 10.889 0.4851 0.2642 1.0989 + 931TIP3 OH258184 5.093 0.624 8.427 0.2242 -0.4979 0.0860 + 931TIP3 H158185 5.070 0.679 8.502 0.6959 1.8045 -1.3601 + 931TIP3 H258186 5.015 0.570 8.413 -1.2827 1.5648 0.0758 + 932TIP3 OH258187 1.386 8.724 14.976 -0.1531 0.0999 0.1884 + 932TIP3 H158188 1.337 8.802 14.948 0.2118 0.3514 0.2439 + 932TIP3 H258189 1.363 8.714 15.068 0.5059 0.6768 0.4166 + 933TIP3 OH258190 1.002 4.612 13.843 0.5216 0.1399 0.1573 + 933TIP3 H158191 0.980 4.661 13.922 -1.8154 1.1613 -1.0098 + 933TIP3 H258192 1.038 4.679 13.784 -0.3026 -0.0233 -0.5537 + 934TIP3 OH258193 5.063 11.125 12.958 -0.1107 0.1270 0.1480 + 934TIP3 H158194 5.108 11.062 12.902 -0.3820 -0.6614 0.7962 + 934TIP3 H258195 5.128 11.148 13.025 -0.2852 -0.1253 0.4079 + 935TIP3 OH258196 6.014 6.446 13.132 -0.3889 -0.2370 -0.3920 + 935TIP3 H158197 6.108 6.432 13.137 0.1756 3.0620 2.2057 + 935TIP3 H258198 5.977 6.381 13.192 0.2920 -1.0611 -0.8473 + 936TIP3 OH258199 6.487 0.228 8.207 0.1365 0.1853 -0.1427 + 936TIP3 H158200 6.397 0.195 8.211 -0.7446 2.3986 -0.4446 + 936TIP3 H258201 6.512 0.216 8.116 -1.2025 2.7167 -0.9336 + 937TIP3 OH258202 9.542 3.199 12.333 0.0603 -0.0123 -0.1791 + 937TIP3 H158203 9.447 3.207 12.347 -0.0231 -0.9041 -0.1987 + 937TIP3 H258204 9.555 3.108 12.307 0.9648 0.0263 0.1094 + 938TIP3 OH258205 9.060 9.534 9.587 -0.2355 -0.1482 0.3546 + 938TIP3 H158206 9.053 9.440 9.571 0.8974 -0.3266 0.8156 + 938TIP3 H258207 9.125 9.542 9.656 -1.1813 0.9263 1.1584 + 939TIP3 OH258208 9.723 10.137 15.320 0.5774 -0.2252 -0.2336 + 939TIP3 H158209 9.676 10.210 15.360 0.8504 -0.7321 1.0281 + 939TIP3 H258210 9.685 10.131 15.232 1.7362 2.4954 -1.0120 + 940TIP3 OH258211 8.733 8.121 15.048 0.2408 0.5041 -0.1395 + 940TIP3 H158212 8.645 8.160 15.053 -0.2171 -0.0478 -2.5923 + 940TIP3 H258213 8.725 8.039 15.098 -0.3124 1.0042 0.6062 + 941TIP3 OH258214 6.250 4.535 15.595 0.3886 -0.0286 0.1627 + 941TIP3 H158215 6.177 4.594 15.577 1.3801 1.4941 0.9455 + 941TIP3 H258216 6.209 4.449 15.609 -1.1252 0.5619 -0.5244 + 942TIP3 OH258217 1.950 8.745 11.355 0.7963 -0.2987 0.0257 + 942TIP3 H158218 1.943 8.832 11.314 -1.7467 -0.9935 -1.2259 + 942TIP3 H258219 1.968 8.764 11.447 3.1224 1.4229 -0.6784 + 943TIP3 OH258220 6.763 3.841 12.107 1.0465 -0.3957 -0.2096 + 943TIP3 H158221 6.784 3.919 12.158 -2.2516 0.6776 -0.3057 + 943TIP3 H258222 6.724 3.781 12.171 -1.4806 0.2696 -1.0104 + 944TIP3 OH258223 11.042 3.579 9.746 -0.6075 -0.2141 -0.0376 + 944TIP3 H158224 11.133 3.567 9.773 -0.2526 1.6289 -0.2659 + 944TIP3 H258225 11.005 3.491 9.746 0.5021 -0.7657 2.4265 + 945TIP3 OH258226 2.399 1.926 12.741 0.0517 0.2089 0.5231 + 945TIP3 H158227 2.428 1.861 12.805 -0.5782 -0.7234 -0.1112 + 945TIP3 H258228 2.315 1.958 12.776 1.4761 2.5361 2.0991 + 946TIP3 OH258229 4.161 6.036 9.401 -0.9815 -0.4137 0.4059 + 946TIP3 H158230 4.199 6.029 9.314 0.4662 0.2716 0.9602 + 946TIP3 H258231 4.138 5.946 9.425 -0.2307 -0.7626 -0.1765 + 947TIP3 OH258232 4.801 6.036 15.607 0.0084 -0.8397 -0.1017 + 947TIP3 H158233 4.754 5.955 15.626 0.7012 -1.0062 1.0030 + 947TIP3 H258234 4.869 6.040 15.674 -0.0565 0.6949 -0.0957 + 948TIP3 OH258235 4.949 5.747 12.954 0.6980 -0.0010 0.4609 + 948TIP3 H158236 4.900 5.812 13.003 0.8434 -0.5855 1.4015 + 948TIP3 H258237 4.949 5.779 12.864 -0.8149 0.3569 0.5654 + 949TIP3 OH258238 7.104 5.602 11.485 -0.0860 0.1117 0.1492 + 949TIP3 H158239 7.013 5.589 11.457 0.1412 0.3277 -0.6987 + 949TIP3 H258240 7.125 5.523 11.535 -0.1197 -0.8572 -1.3029 + 950TIP3 OH258241 3.111 9.910 9.393 0.1132 0.1623 -0.1769 + 950TIP3 H158242 3.040 9.846 9.401 -1.4734 1.9048 0.3115 + 950TIP3 H258243 3.150 9.914 9.480 0.6995 -0.6445 -0.3925 + 951TIP3 OH258244 1.703 7.427 14.276 0.1626 -0.4037 0.1016 + 951TIP3 H158245 1.643 7.353 14.283 -1.2179 0.7678 1.4220 + 951TIP3 H258246 1.775 7.405 14.335 -0.1518 -0.7642 0.3545 + 952TIP3 OH258247 8.841 11.439 12.008 -0.1916 -0.9176 -0.2458 + 952TIP3 H158248 8.870 11.439 11.917 0.5861 -0.6764 -0.0075 + 952TIP3 H258249 8.922 11.440 12.059 -0.6169 -0.4117 0.4464 + 953TIP3 OH258250 5.717 8.806 13.609 0.2654 0.4828 0.6577 + 953TIP3 H158251 5.644 8.806 13.670 -0.3813 1.2668 -0.0937 + 953TIP3 H258252 5.705 8.728 13.556 1.1866 -0.5616 1.9004 + 954TIP3 OH258253 10.857 6.054 12.011 -0.0733 -0.2178 -0.1427 + 954TIP3 H158254 10.911 6.014 12.079 1.3030 0.2370 -0.9164 + 954TIP3 H258255 10.852 5.987 11.943 1.1062 0.3809 -0.8609 + 955TIP3 OH258256 4.823 2.853 14.668 -0.0582 0.1424 -0.1739 + 955TIP3 H158257 4.820 2.946 14.645 0.4793 0.3682 0.6266 + 955TIP3 H258258 4.914 2.838 14.695 -0.2193 -0.5416 -0.0053 + 956TIP3 OH258259 2.502 2.619 11.074 0.0925 0.5815 0.0201 + 956TIP3 H158260 2.494 2.619 11.170 2.4202 0.3938 0.2807 + 956TIP3 H258261 2.417 2.650 11.043 -0.4939 1.3426 2.1692 + 957TIP3 OH258262 7.101 9.070 15.827 -0.1485 0.2838 -0.0706 + 957TIP3 H158263 7.133 9.025 15.749 0.5187 -0.4124 0.5772 + 957TIP3 H258264 7.048 9.143 15.794 -0.9655 -0.7664 -1.1488 + 958TIP3 OH258265 3.633 0.309 11.029 -0.4539 0.4321 -0.1186 + 958TIP3 H158266 3.559 0.289 10.971 1.1479 -0.4064 -1.9811 + 958TIP3 H258267 3.613 0.396 11.064 -1.2822 1.2301 -2.3756 + 959TIP3 OH258268 10.428 0.677 11.356 -0.1555 -0.1864 0.1093 + 959TIP3 H158269 10.509 0.636 11.326 -0.2503 -0.7794 0.6238 + 959TIP3 H258270 10.380 0.700 11.276 0.0505 -0.7931 -0.1929 + 960TIP3 OH258271 6.486 9.037 15.812 -0.0058 -0.3826 -0.4013 + 960TIP3 H158272 6.446 9.078 15.889 1.3669 1.2151 -0.4666 + 960TIP3 H258273 6.413 8.997 15.765 -1.6153 2.4609 -0.5879 + 961TIP3 OH258274 3.823 6.455 13.825 -0.1591 -0.0060 0.2672 + 961TIP3 H158275 3.765 6.398 13.874 -1.1246 1.0297 0.3609 + 961TIP3 H258276 3.769 6.490 13.754 1.0461 -0.9932 -1.2034 + 962TIP3 OH258277 3.776 2.713 12.227 -0.5035 -0.4094 -0.5438 + 962TIP3 H158278 3.742 2.764 12.300 -1.6663 -1.9775 0.0790 + 962TIP3 H258279 3.864 2.747 12.212 -1.1341 1.5734 -0.0359 + 963TIP3 OH258280 4.316 3.675 8.700 0.8787 -0.3725 0.0326 + 963TIP3 H158281 4.230 3.694 8.736 0.8189 -1.3220 0.4328 + 963TIP3 H258282 4.333 3.745 8.637 -0.0284 0.0101 0.2096 + 964TIP3 OH258283 0.095 5.107 12.992 -0.0852 0.3554 -0.6843 + 964TIP3 H158284 0.189 5.123 13.003 -0.2486 1.0216 -0.2185 + 964TIP3 H258285 0.073 5.043 13.059 0.3061 -0.8974 -1.7048 + 965TIP3 OH258286 5.314 8.537 12.684 0.0377 0.4879 0.1812 + 965TIP3 H158287 5.295 8.589 12.606 1.0430 -0.0353 -0.4348 + 965TIP3 H258288 5.263 8.457 12.672 -0.8252 0.9528 0.7033 + 966TIP3 OH258289 3.086 9.429 15.879 0.6926 0.2554 0.4203 + 966TIP3 H158290 3.106 9.514 15.918 -3.1214 1.0584 1.0188 + 966TIP3 H258291 3.067 9.373 15.954 1.1841 -0.5621 -0.0557 + 967TIP3 OH258292 10.679 5.995 12.311 0.4138 0.2180 0.2584 + 967TIP3 H158293 10.674 5.967 12.219 -1.1118 -0.5768 0.5538 + 967TIP3 H258294 10.686 5.913 12.360 -1.3151 0.4669 0.9760 + 968TIP3 OH258295 6.033 11.600 14.208 0.3190 -0.0389 0.2922 + 968TIP3 H158296 6.024 11.510 14.238 -0.3520 0.0637 0.4004 + 968TIP3 H258297 6.128 11.612 14.198 0.3354 -1.5506 -2.1311 + 969TIP3 OH258298 9.497 7.876 16.548 0.1667 0.3041 0.3163 + 969TIP3 H158299 9.535 7.817 16.614 -0.7552 -0.6642 -0.0031 + 969TIP3 H258300 9.485 7.821 16.471 -1.5109 0.6630 0.2831 + 970TIP3 OH258301 2.299 8.021 10.345 0.5385 -0.4507 0.5925 + 970TIP3 H158302 2.359 8.014 10.419 -0.8399 -3.6028 1.5831 + 970TIP3 H258303 2.215 7.988 10.378 -0.6304 -0.1683 -1.8577 + 971TIP3 OH258304 5.706 4.057 10.495 0.3347 0.1183 -0.3593 + 971TIP3 H158305 5.792 4.019 10.511 0.5441 0.7299 -0.0079 + 971TIP3 H258306 5.675 4.014 10.415 1.6417 1.0593 -1.4074 + 972TIP3 OH258307 2.878 9.220 15.500 -0.0607 0.6348 -0.5589 + 972TIP3 H158308 2.909 9.228 15.591 2.2375 -0.9776 -1.1073 + 972TIP3 H258309 2.814 9.150 15.502 -1.8575 2.2115 0.1523 + 973TIP3 OH258310 7.600 1.232 12.261 0.4366 0.3497 -0.3412 + 973TIP3 H158311 7.622 1.151 12.216 2.6138 -0.1885 1.4795 + 973TIP3 H258312 7.619 1.302 12.198 0.9353 -0.4532 -1.0975 + 974TIP3 OH258313 4.856 9.168 13.476 -0.7160 -0.2594 0.3218 + 974TIP3 H158314 4.903 9.185 13.558 -1.3581 0.1469 0.6070 + 974TIP3 H258315 4.772 9.213 13.486 -0.1151 1.3416 -1.2864 + 975TIP3 OH258316 9.543 1.216 12.775 -0.5142 0.0722 0.0541 + 975TIP3 H158317 9.621 1.198 12.827 -0.0475 1.9004 0.0544 + 975TIP3 H258318 9.510 1.299 12.809 -0.6316 0.9438 -2.0391 + 976TIP3 OH258319 4.211 4.747 13.612 -0.0203 -0.2245 0.4389 + 976TIP3 H158320 4.227 4.670 13.559 -1.8043 -0.8208 0.6911 + 976TIP3 H258321 4.297 4.772 13.645 0.9129 -0.6953 -1.5214 + 977TIP3 OH258322 5.077 1.192 8.094 0.2050 0.6667 -0.0836 + 977TIP3 H158323 4.990 1.154 8.081 -0.4823 2.2974 -0.5677 + 977TIP3 H258324 5.128 1.163 8.018 0.4607 -1.1622 0.7226 + 978TIP3 OH258325 9.669 9.966 9.082 0.6375 0.0759 -0.1239 + 978TIP3 H158326 9.680 10.058 9.056 -2.1519 0.8992 1.2645 + 978TIP3 H258327 9.671 9.968 9.178 1.9525 -1.5750 -0.0654 + 979TIP3 OH258328 6.783 6.644 9.067 -0.0902 0.2689 0.2064 + 979TIP3 H158329 6.826 6.577 9.119 0.9063 0.9663 0.3182 + 979TIP3 H258330 6.693 6.615 9.059 0.2995 -1.0267 0.3316 + 980TIP3 OH258331 2.723 2.833 12.716 -0.2174 -0.3282 0.2482 + 980TIP3 H158332 2.771 2.757 12.750 -1.5637 -0.3220 2.3503 + 980TIP3 H258333 2.634 2.800 12.701 -0.2917 0.3328 -0.9097 + 981TIP3 OH258334 4.877 4.291 9.351 -0.0674 -0.1596 0.2097 + 981TIP3 H158335 4.808 4.351 9.322 0.5482 0.3464 -0.2611 + 981TIP3 H258336 4.846 4.204 9.327 -0.9230 -0.0268 0.7889 + 982TIP3 OH258337 8.871 6.538 9.133 0.3115 0.2062 0.1274 + 982TIP3 H158338 8.959 6.573 9.125 0.7731 -1.2688 -1.9744 + 982TIP3 H258339 8.872 6.487 9.215 0.7508 1.8209 1.1706 + 983TIP3 OH258340 7.590 1.426 8.161 -0.5510 -0.2495 -0.0778 + 983TIP3 H158341 7.564 1.362 8.095 -1.3275 0.2577 -0.2727 + 983TIP3 H258342 7.550 1.395 8.242 0.2058 -0.7420 0.1233 + 984TIP3 OH258343 5.744 1.405 12.262 -0.0222 0.0072 0.1143 + 984TIP3 H158344 5.663 1.382 12.309 0.6979 -0.8118 1.0065 + 984TIP3 H258345 5.808 1.419 12.331 0.6847 0.3323 -0.5949 + 985TIP3 OH258346 8.981 7.688 10.923 -0.8513 -0.4439 0.4099 + 985TIP3 H158347 8.993 7.697 10.829 -2.8084 -0.1626 0.1458 + 985TIP3 H258348 8.936 7.768 10.950 -0.9614 -0.8352 1.4675 + 986TIP3 OH258349 4.011 1.723 12.462 -0.1601 0.2133 0.1236 + 986TIP3 H158350 4.099 1.690 12.476 -0.4190 -0.8704 -0.6999 + 986TIP3 H258351 4.018 1.818 12.473 0.7805 -0.0099 1.6440 + 987TIP3 OH258352 0.305 3.383 10.014 0.4226 0.6168 -0.5167 + 987TIP3 H158353 0.221 3.361 10.054 1.0606 -0.4983 0.2359 + 987TIP3 H258354 0.293 3.472 9.981 -0.8843 0.6580 0.0256 + 988TIP3 OH258355 3.453 2.677 12.598 -0.2751 -0.2644 0.3996 + 988TIP3 H158356 3.445 2.692 12.503 0.7325 -0.4862 0.2699 + 988TIP3 H258357 3.547 2.671 12.613 -0.3043 1.6570 1.7153 + 989TIP3 OH258358 8.497 10.864 9.818 -0.5016 0.0638 0.1985 + 989TIP3 H158359 8.465 10.776 9.795 2.1505 -0.5562 -1.5309 + 989TIP3 H258360 8.562 10.848 9.887 1.4496 0.3181 -1.4647 + 990TIP3 OH258361 2.680 6.374 10.022 0.2613 0.1202 0.4951 + 990TIP3 H158362 2.661 6.424 9.942 0.1117 -0.9026 -0.1271 + 990TIP3 H258363 2.596 6.368 10.066 0.0527 -0.4813 0.0325 + 991TIP3 OH258364 8.415 6.279 13.050 -0.0643 0.3380 -0.3787 + 991TIP3 H158365 8.493 6.224 13.041 1.1593 1.6784 1.3005 + 991TIP3 H258366 8.356 6.228 13.105 1.4147 0.9380 1.9057 + 992TIP3 OH258367 8.722 10.558 12.978 -0.6899 -0.7333 -0.4323 + 992TIP3 H158368 8.773 10.491 12.933 1.1151 -0.5767 1.2847 + 992TIP3 H258369 8.696 10.517 13.060 0.6908 0.7279 0.7799 + 993TIP3 OH258370 7.062 10.997 14.019 0.6020 0.6646 0.0518 + 993TIP3 H158371 7.024 11.079 13.988 -0.9063 -0.4163 -1.1072 + 993TIP3 H258372 7.153 11.001 13.989 0.6301 1.9943 0.2180 + 994TIP3 OH258373 11.164 5.193 12.665 -0.0398 -0.8100 0.2343 + 994TIP3 H158374 11.210 5.274 12.645 -2.4283 1.5480 3.2229 + 994TIP3 H258375 11.095 5.188 12.599 1.3838 -1.6715 -1.2509 + 995TIP3 OH258376 7.860 10.813 13.053 0.5888 -0.0099 0.3888 + 995TIP3 H158377 7.869 10.721 13.030 -0.3015 -0.2413 0.8929 + 995TIP3 H258378 7.776 10.838 13.015 1.6246 1.0988 -1.2856 + 996TIP3 OH258379 10.464 2.753 12.085 0.1443 -0.0201 0.3303 + 996TIP3 H158380 10.545 2.770 12.133 -0.2000 0.8328 0.6362 + 996TIP3 H258381 10.490 2.752 11.993 0.5106 0.1891 0.4305 + 997TIP3 OH258382 0.360 7.682 12.324 0.5466 0.3494 0.4608 + 997TIP3 H158383 0.339 7.624 12.397 -0.9239 0.2589 -0.0040 + 997TIP3 H258384 0.307 7.650 12.251 0.7202 1.4632 -0.1869 + 998TIP3 OH258385 6.683 2.911 8.358 -0.1066 -0.1212 0.0226 + 998TIP3 H158386 6.693 2.955 8.273 0.2643 0.6452 0.4505 + 998TIP3 H258387 6.772 2.885 8.382 -0.2842 -0.8275 -0.0736 + 999TIP3 OH258388 3.115 8.158 10.157 0.1872 0.5735 -0.0941 + 999TIP3 H158389 3.131 8.240 10.110 0.0443 0.3989 -0.4470 + 999TIP3 H258390 3.020 8.144 10.150 0.4322 -0.5653 -1.6142 + 1000TIP3 OH258391 8.816 0.795 15.885 0.1761 -0.4653 -0.4314 + 1000TIP3 H158392 8.855 0.742 15.955 -1.9492 -0.4630 0.8739 + 1000TIP3 H258393 8.800 0.734 15.814 -0.4340 -1.1899 0.3043 + 1001TIP3 OH258394 1.219 2.729 12.452 -0.3514 0.5831 -0.2896 + 1001TIP3 H158395 1.129 2.761 12.464 0.2605 1.9129 1.0919 + 1001TIP3 H258396 1.271 2.809 12.444 0.5528 -0.1522 -2.7966 + 1002TIP3 OH258397 2.252 5.125 10.705 -0.1817 -0.9054 0.0113 + 1002TIP3 H158398 2.312 5.060 10.667 1.5741 0.8224 -0.3184 + 1002TIP3 H258399 2.214 5.169 10.629 -0.0340 -0.3968 0.2303 + 1003TIP3 OH258400 1.287 4.540 9.990 0.2276 0.5135 -0.1374 + 1003TIP3 H158401 1.221 4.592 9.943 -0.1034 -0.1136 -0.3813 + 1003TIP3 H258402 1.360 4.532 9.928 0.3100 0.7418 -0.0721 + 1004TIP3 OH258403 3.915 9.625 12.970 0.1730 0.5962 0.5153 + 1004TIP3 H158404 3.838 9.571 12.953 -0.2322 1.0941 0.7316 + 1004TIP3 H258405 3.903 9.702 12.915 0.8549 0.3712 0.0437 + 1005TIP3 OH258406 2.434 1.830 10.182 -0.0514 -0.5428 -0.4697 + 1005TIP3 H158407 2.361 1.797 10.235 0.1370 -2.5500 -1.3607 + 1005TIP3 H258408 2.449 1.918 10.215 -1.7799 -0.6825 0.8786 + 1006TIP3 OH258409 6.279 8.536 12.887 0.0204 -0.1736 -0.0491 + 1006TIP3 H158410 6.220 8.530 12.812 -2.0619 0.2504 1.4572 + 1006TIP3 H258411 6.324 8.620 12.875 -0.7344 0.1795 -0.5173 + 1007TIP3 OH258412 9.287 11.350 9.983 -0.8724 0.0492 0.3384 + 1007TIP3 H158413 9.194 11.374 9.981 -0.7044 0.6817 -0.7498 + 1007TIP3 H258414 9.306 11.337 10.076 -1.8630 0.6979 0.6536 + 1008TIP3 OH258415 6.507 3.804 13.691 -0.2839 0.5163 -0.0381 + 1008TIP3 H158416 6.448 3.733 13.668 -0.6022 0.7984 -0.0899 + 1008TIP3 H258417 6.593 3.775 13.658 -0.3531 0.0233 0.2147 + 1009TIP3 OH258418 3.069 1.294 11.063 -0.7533 0.7221 0.2075 + 1009TIP3 H158419 2.981 1.310 11.030 -0.6011 1.3085 0.0788 + 1009TIP3 H258420 3.106 1.381 11.078 -0.3361 0.4750 0.6379 + 1010TIP3 OH258421 3.033 6.636 12.960 0.0514 0.2847 0.6099 + 1010TIP3 H158422 2.959 6.684 12.999 -1.2069 -0.4942 -0.7199 + 1010TIP3 H258423 3.056 6.687 12.882 0.3266 0.0399 0.5298 + 1011TIP3 OH258424 10.899 1.086 14.565 -0.1970 -0.0946 -0.2580 + 1011TIP3 H158425 10.835 1.062 14.498 -2.2891 4.1146 -0.1060 + 1011TIP3 H258426 10.875 1.032 14.641 -0.7108 -1.6747 -1.4856 + 1012TIP3 OH258427 6.784 2.787 13.661 -0.1146 -0.1951 0.5540 + 1012TIP3 H158428 6.865 2.758 13.618 -0.9019 -0.0080 -1.1141 + 1012TIP3 H258429 6.764 2.871 13.620 -0.8869 0.0167 1.3353 + 1013TIP3 OH258430 10.277 0.599 11.812 0.1316 0.6222 0.0071 + 1013TIP3 H158431 10.282 0.568 11.903 3.2322 0.6756 -0.0446 + 1013TIP3 H258432 10.266 0.694 11.820 -0.1387 0.5704 0.3034 + 1014TIP3 OH258433 6.628 11.318 14.064 -0.0836 -0.1223 0.5262 + 1014TIP3 H158434 6.709 11.362 14.035 -0.3077 -0.2807 -0.3950 + 1014TIP3 H258435 6.582 11.298 13.982 -0.8423 -0.4462 1.0232 + 1015TIP3 OH258436 5.621 10.647 14.813 -1.2016 -0.2843 -0.1681 + 1015TIP3 H158437 5.587 10.706 14.881 0.3763 -2.7166 2.9612 + 1015TIP3 H258438 5.681 10.588 14.859 -1.5165 -3.4268 -3.3351 + 1016TIP3 OH258439 3.174 9.493 11.130 -0.1200 -0.0906 0.5570 + 1016TIP3 H158440 3.163 9.510 11.036 -2.6361 0.6395 0.9265 + 1016TIP3 H258441 3.211 9.574 11.165 -0.7095 0.2321 0.4368 + 1017TIP3 OH258442 2.971 1.958 11.310 -0.0832 -0.2190 -0.4015 + 1017TIP3 H158443 2.967 2.054 11.304 -2.3843 -0.2730 -0.5357 + 1017TIP3 H258444 3.049 1.941 11.363 0.0732 1.7481 0.0896 + 1018TIP3 OH258445 11.412 10.295 10.638 -0.3214 0.3166 -0.2848 + 1018TIP3 H158446 11.463 10.376 10.639 -1.8536 1.3416 0.7014 + 1018TIP3 H258447 11.334 10.316 10.689 -0.9909 -1.6592 -0.4111 + 1019TIP3 OH258448 5.074 8.474 13.604 0.0706 0.6652 -0.7268 + 1019TIP3 H158449 5.061 8.443 13.693 -2.7570 1.5369 -0.7262 + 1019TIP3 H258450 5.086 8.569 13.613 -1.0002 0.8706 -1.2714 + 1020TIP3 OH258451 3.224 8.678 14.058 0.0364 0.6438 -0.4078 + 1020TIP3 H158452 3.243 8.764 14.021 -1.4054 0.7375 -0.9856 + 1020TIP3 H258453 3.193 8.627 13.984 1.8484 -0.7358 -0.2838 + 1021TIP3 OH258454 2.787 9.198 7.909 0.0750 -0.3011 -0.3885 + 1021TIP3 H158455 2.849 9.265 7.882 -1.3324 0.9918 -0.5813 + 1021TIP3 H258456 2.829 9.115 7.888 1.2719 0.5569 -1.4843 + 1022TIP3 OH258457 6.620 8.338 9.206 -0.2700 -0.2193 -0.3593 + 1022TIP3 H158458 6.569 8.260 9.226 0.8112 -0.5889 1.1066 + 1022TIP3 H258459 6.661 8.362 9.289 0.6631 0.9987 -1.1368 + 1023TIP3 OH258460 9.965 2.065 13.198 0.4228 0.2437 0.4129 + 1023TIP3 H158461 9.976 2.003 13.126 1.6138 -1.8791 2.2798 + 1023TIP3 H258462 9.883 2.111 13.178 -0.4782 -1.8695 -1.1419 + 1024TIP3 OH258463 0.909 1.254 10.188 -0.3148 -0.6202 -0.3637 + 1024TIP3 H158464 0.857 1.271 10.110 -0.8779 -1.2850 -0.1455 + 1024TIP3 H258465 0.999 1.257 10.158 -0.5199 -0.6861 -0.9988 + 1025TIP3 OH258466 4.526 6.031 10.321 -0.8341 -0.4818 0.0567 + 1025TIP3 H158467 4.569 5.949 10.344 0.5777 -0.4375 -2.1372 + 1025TIP3 H258468 4.445 6.005 10.277 -1.0369 -0.6396 0.5120 + 1026TIP3 OH258469 4.758 2.842 13.930 0.8135 -0.2366 0.2429 + 1026TIP3 H158470 4.732 2.793 13.852 0.2470 -1.2844 1.0616 + 1026TIP3 H258471 4.833 2.894 13.901 -0.2613 0.5212 -1.3707 + 1027TIP3 OH258472 3.590 6.211 8.634 0.1772 -0.4481 -0.7128 + 1027TIP3 H158473 3.636 6.138 8.676 -1.3228 -0.9841 0.0890 + 1027TIP3 H258474 3.497 6.193 8.649 -0.2527 1.6401 -0.4597 + 1028TIP3 OH258475 8.152 7.876 15.156 0.0996 0.1518 -0.1015 + 1028TIP3 H158476 8.081 7.823 15.192 -2.6489 2.6133 -1.4530 + 1028TIP3 H258477 8.122 7.966 15.167 3.0356 1.3182 -0.8268 + 1029TIP3 OH258478 10.287 5.363 11.511 0.3587 -0.3383 0.6555 + 1029TIP3 H158479 10.366 5.313 11.491 1.0116 0.7998 0.2661 + 1029TIP3 H258480 10.279 5.360 11.606 1.9960 1.1411 0.8848 + 1030TIP3 OH258481 3.586 4.531 8.630 0.7211 0.0646 -0.3674 + 1030TIP3 H158482 3.604 4.506 8.721 0.7536 1.2430 -0.0369 + 1030TIP3 H258483 3.615 4.455 8.579 1.8045 -0.1617 0.5227 + 1031TIP3 OH258484 5.856 2.377 11.536 0.2861 0.0165 -0.0877 + 1031TIP3 H158485 5.792 2.434 11.579 0.1879 0.2711 -0.5543 + 1031TIP3 H258486 5.927 2.435 11.509 0.7637 -0.2810 0.5111 + 1032TIP3 OH258487 5.945 11.174 11.211 0.4342 -0.7047 -0.4790 + 1032TIP3 H158488 5.971 11.159 11.120 1.1860 -1.3544 -0.1669 + 1032TIP3 H258489 5.855 11.140 11.216 0.1313 -0.0143 -1.1461 + 1033TIP3 OH258490 6.138 1.455 12.217 0.1559 0.6927 -0.7234 + 1033TIP3 H158491 6.157 1.542 12.183 -1.3918 0.9663 -0.9937 + 1033TIP3 H258492 6.123 1.468 12.311 2.6116 0.2367 -0.2124 + 1034TIP3 OH258493 1.023 1.798 9.106 -0.3931 -0.0688 0.0371 + 1034TIP3 H158494 0.951 1.809 9.043 0.0550 -0.6669 -0.5896 + 1034TIP3 H258495 1.081 1.872 9.089 0.8553 -1.3945 -1.8020 + 1035TIP3 OH258496 10.113 9.255 11.116 0.3742 -0.3772 -0.5098 + 1035TIP3 H158497 10.104 9.304 11.034 0.8215 0.1549 -0.2489 + 1035TIP3 H258498 10.023 9.233 11.141 0.2310 -0.4693 -1.0989 + 1036TIP3 OH258499 7.766 3.733 11.535 0.7271 -0.5495 -1.0835 + 1036TIP3 H158500 7.762 3.700 11.445 0.5659 -0.5700 -1.0691 + 1036TIP3 H258501 7.696 3.798 11.539 0.6341 -0.6585 -0.9273 + 1037TIP3 OH258502 9.972 5.554 12.954 -0.1330 0.1557 1.0378 + 1037TIP3 H158503 9.925 5.608 12.890 0.1827 -1.1269 -0.3335 + 1037TIP3 H258504 9.904 5.496 12.991 0.2192 -1.4632 -0.6958 + 1038TIP3 OH258505 5.308 6.161 13.029 0.0516 -0.4272 -0.8721 + 1038TIP3 H158506 5.245 6.093 13.054 -0.4111 0.3355 0.0953 + 1038TIP3 H258507 5.330 6.205 13.111 -1.1135 1.8223 -1.6676 + 1039TIP3 OH258508 2.110 7.246 9.702 -0.1773 0.0454 -0.1985 + 1039TIP3 H158509 2.087 7.196 9.780 -0.5036 0.3003 -0.1262 + 1039TIP3 H258510 2.199 7.275 9.717 0.8404 -2.3066 -1.1747 + 1040TIP3 OH258511 8.304 2.791 13.286 -0.3292 0.2271 -0.4577 + 1040TIP3 H158512 8.356 2.827 13.358 -0.2232 -1.2891 0.2541 + 1040TIP3 H258513 8.215 2.789 13.320 0.0950 -3.1736 0.8363 + 1041TIP3 OH258514 0.582 7.039 9.737 -0.1071 -0.7567 -0.0707 + 1041TIP3 H158515 0.615 6.964 9.688 -0.5636 -0.9228 -0.1270 + 1041TIP3 H258516 0.488 7.038 9.722 -0.0160 0.3453 -0.7886 + 1042TIP3 OH258517 2.274 1.450 11.426 0.0385 -0.6682 -0.5157 + 1042TIP3 H158518 2.356 1.434 11.379 -0.6724 -1.9111 -1.4147 + 1042TIP3 H258519 2.300 1.455 11.518 1.2970 0.4656 -0.9078 + 1043TIP3 OH258520 8.423 11.569 11.080 -0.7719 0.5867 -0.0685 + 1043TIP3 H158521 8.429 11.640 11.145 -0.7587 0.3902 0.1473 + 1043TIP3 H258522 8.466 11.495 11.123 -3.2927 -0.4259 0.8890 + 1044TIP3 OH258523 6.279 6.950 9.607 -0.2337 -0.0399 0.0474 + 1044TIP3 H158524 6.203 6.953 9.665 0.0764 0.0553 0.4569 + 1044TIP3 H258525 6.354 6.959 9.666 0.0603 4.9307 -0.6318 + 1045TIP3 OH258526 0.864 6.251 13.805 0.0478 0.4248 0.1502 + 1045TIP3 H158527 0.909 6.324 13.763 1.0596 -1.2734 -1.9042 + 1045TIP3 H258528 0.932 6.208 13.857 -0.7645 1.3988 2.1644 + 1046TIP3 OH258529 9.133 9.785 16.668 -0.2941 -0.2169 -0.2989 + 1046TIP3 H158530 9.193 9.832 16.726 -0.1303 -0.1983 -0.4827 + 1046TIP3 H258531 9.144 9.693 16.690 -0.2622 -0.2069 -0.2717 + 1047TIP3 OH258532 8.935 10.619 13.304 -0.6539 0.0162 0.2900 + 1047TIP3 H158533 8.958 10.612 13.211 -1.2352 0.3024 0.1224 + 1047TIP3 H258534 9.019 10.620 13.349 -0.3694 -2.9367 -0.0065 + 1048TIP3 OH258535 7.057 10.256 14.260 0.3082 -0.0802 0.2220 + 1048TIP3 H158536 7.081 10.164 14.245 -1.0816 -0.5761 0.8539 + 1048TIP3 H258537 7.039 10.290 14.172 0.3737 -0.5609 0.0178 + 1049TIP3 OH258538 4.500 9.169 10.956 0.1155 0.8914 -0.8531 + 1049TIP3 H158539 4.530 9.259 10.969 -1.0183 1.1543 0.1287 + 1049TIP3 H258540 4.527 9.124 11.036 1.1962 0.1901 -1.5862 + 1050TIP3 OH258541 7.266 5.462 14.350 0.5385 -0.6913 0.0942 + 1050TIP3 H158542 7.307 5.402 14.412 -0.4656 -0.4815 0.9894 + 1050TIP3 H258543 7.335 5.524 14.326 0.9908 -0.8895 0.8688 + 1051TIP3 OH258544 3.921 8.970 13.443 -0.2353 0.0357 -0.0699 + 1051TIP3 H158545 3.978 9.040 13.476 1.5310 -0.9163 -1.0075 + 1051TIP3 H258546 3.972 8.928 13.374 -1.3143 -2.0923 0.3659 + 1052TIP3 OH258547 1.411 4.257 10.216 -0.5632 0.4871 -0.0355 + 1052TIP3 H158548 1.390 4.166 10.234 -0.6886 0.5368 0.0681 + 1052TIP3 H258549 1.507 4.260 10.221 -0.5100 0.2024 -0.7985 + 1053TIP3 OH258550 10.213 0.122 11.459 -0.2961 0.8759 -0.3048 + 1053TIP3 H158551 10.261 0.183 11.403 1.3620 1.1703 1.3230 + 1053TIP3 H258552 10.193 0.172 11.538 0.3911 -0.4292 0.7433 + 1054TIP3 OH258553 1.746 5.961 11.035 -0.0273 0.0803 -0.2140 + 1054TIP3 H158554 1.759 6.042 11.084 1.0714 0.0793 -0.4682 + 1054TIP3 H258555 1.652 5.947 11.036 -0.3491 1.9307 -1.1092 + 1055TIP3 OH258556 4.957 7.549 11.631 -0.0879 -0.0443 -0.4599 + 1055TIP3 H158557 4.946 7.456 11.614 -0.4484 -0.6399 2.4701 + 1055TIP3 H258558 4.878 7.574 11.679 0.8444 1.2881 0.4587 + 1056TIP3 OH258559 2.083 8.105 8.267 -0.2248 -0.2516 -0.2846 + 1056TIP3 H158560 2.103 8.182 8.214 0.4081 -0.8798 -0.9590 + 1056TIP3 H258561 2.165 8.056 8.272 -0.2432 -0.1882 1.3173 + 1057TIP3 OH258562 2.032 11.218 12.984 0.1296 -0.6676 0.4480 + 1057TIP3 H158563 2.020 11.308 13.013 -0.2166 -0.2833 -0.8450 + 1057TIP3 H258564 2.093 11.223 12.911 -0.8830 -1.3099 -0.4825 + 1058TIP3 OH258565 0.249 9.581 9.856 0.0130 -0.5387 0.7629 + 1058TIP3 H158566 0.198 9.642 9.803 0.4574 -1.4658 -0.7770 + 1058TIP3 H258567 0.211 9.495 9.838 2.2191 -1.3091 -0.6532 + 1059TIP3 OH258568 9.914 8.053 9.400 0.1935 0.2692 0.5150 + 1059TIP3 H158569 9.885 8.143 9.390 0.8424 0.4106 -0.1698 + 1059TIP3 H258570 10.003 8.052 9.366 -0.6407 -1.1345 -1.8185 + 1060TIP3 OH258571 11.181 7.593 14.181 0.2240 0.0953 -0.2801 + 1060TIP3 H158572 11.191 7.683 14.212 1.2070 0.2947 -1.1158 + 1060TIP3 H258573 11.087 7.575 14.187 0.1542 0.7732 0.9669 + 1061TIP3 OH258574 8.645 3.221 11.214 0.1383 0.1473 -0.2595 + 1061TIP3 H158575 8.588 3.183 11.147 0.8292 -1.0441 -0.1891 + 1061TIP3 H258576 8.618 3.179 11.295 0.3950 0.3767 -0.0560 + 1062TIP3 OH258577 0.503 7.393 11.682 0.0211 -0.0157 0.5185 + 1062TIP3 H158578 0.583 7.444 11.674 -0.7706 1.1751 -0.1057 + 1062TIP3 H258579 0.533 7.302 11.687 1.3618 -0.1110 -4.0350 + 1063TIP3 OH258580 11.266 10.465 13.574 -0.4263 0.0271 -0.0054 + 1063TIP3 H158581 11.194 10.528 13.573 -2.1601 -1.8527 0.7090 + 1063TIP3 H258582 11.238 10.396 13.634 0.5068 -2.4279 -2.1585 + 1064TIP3 OH258583 2.132 5.463 14.056 0.1982 0.3301 -0.3740 + 1064TIP3 H158584 2.216 5.437 14.093 0.0119 0.3401 0.0658 + 1064TIP3 H258585 2.072 5.393 14.081 0.0640 0.3505 -0.6355 + 1065TIP3 OH258586 9.636 10.765 16.187 0.3689 0.8372 0.0606 + 1065TIP3 H158587 9.682 10.819 16.250 0.7366 1.3618 -0.6387 + 1065TIP3 H258588 9.543 10.785 16.201 0.2325 -0.8252 2.0254 + 1066TIP3 OH258589 10.332 7.520 10.106 0.6059 -0.3062 0.7036 + 1066TIP3 H158590 10.330 7.443 10.049 -0.3226 -0.6404 1.1544 + 1066TIP3 H258591 10.244 7.524 10.144 0.3610 1.4865 0.0336 + 1067TIP3 OH258592 8.298 4.824 12.539 -0.6481 -0.1790 0.5257 + 1067TIP3 H158593 8.331 4.767 12.469 0.4794 -1.6704 2.1865 + 1067TIP3 H258594 8.336 4.910 12.518 -0.4905 -0.5345 -0.7874 + 1068TIP3 OH258595 5.856 10.618 16.211 -0.6675 -0.1387 -0.1023 + 1068TIP3 H158596 5.796 10.590 16.142 -1.3698 -0.9477 0.7944 + 1068TIP3 H258597 5.911 10.541 16.228 -0.8614 -0.1366 0.5965 + 1069TIP3 OH258598 7.155 2.167 15.452 0.8989 0.4557 -0.6866 + 1069TIP3 H158599 7.135 2.156 15.359 1.8131 -0.4971 -0.7836 + 1069TIP3 H258600 7.162 2.078 15.486 0.8801 0.7959 0.2319 + 1070TIP3 OH258601 7.786 10.855 12.467 -0.3838 -0.1025 -0.6610 + 1070TIP3 H158602 7.780 10.910 12.390 -0.4932 -0.0627 -0.6234 + 1070TIP3 H258603 7.837 10.779 12.438 1.3770 0.8689 -0.2357 + 1071TIP3 OH258604 7.480 8.753 9.027 0.0663 -0.2212 0.0300 + 1071TIP3 H158605 7.573 8.758 9.003 0.1843 0.0954 0.5344 + 1071TIP3 H258606 7.480 8.712 9.113 -0.1938 0.6406 0.4509 + 1072TIP3 OH258607 2.326 7.077 12.185 0.1337 0.3508 0.0080 + 1072TIP3 H158608 2.407 7.104 12.229 -0.0361 0.3614 0.3190 + 1072TIP3 H258609 2.345 7.087 12.092 1.0101 -1.0679 0.0054 + 1073TIP3 OH258610 7.207 5.748 13.428 0.8961 0.0901 -0.5539 + 1073TIP3 H158611 7.153 5.761 13.351 1.5113 0.8157 -0.8844 + 1073TIP3 H258612 7.188 5.824 13.484 1.7120 0.4827 -0.7789 + 1074TIP3 OH258613 9.169 1.746 11.264 0.6450 -0.8358 0.0339 + 1074TIP3 H158614 9.207 1.829 11.293 0.7167 -0.7065 -0.4199 + 1074TIP3 H258615 9.233 1.680 11.289 0.8210 -0.6988 -0.0504 + 1075TIP3 OH258616 3.885 0.032 9.568 -0.2880 -0.0891 0.4617 + 1075TIP3 H158617 3.860 0.089 9.495 -1.3018 -0.8043 0.2317 + 1075TIP3 H258618 3.835 0.065 9.642 -1.7728 -1.3496 0.0678 + 1076TIP3 OH258619 11.459 5.790 10.179 -0.1006 0.2097 0.6765 + 1076TIP3 H158620 11.460 5.753 10.090 0.8912 -0.0675 0.7954 + 1076TIP3 H258621 11.393 5.738 10.225 0.6289 -0.8170 0.5871 + 1077TIP3 OH258622 8.700 2.989 9.202 0.1263 -0.2079 -0.2604 + 1077TIP3 H158623 8.614 3.018 9.174 0.3455 0.3622 -0.3481 + 1077TIP3 H258624 8.732 2.935 9.129 -0.6593 -1.4687 0.2903 + 1078TIP3 OH258625 10.215 9.904 9.254 -0.0112 0.4861 -0.2897 + 1078TIP3 H158626 10.194 9.917 9.347 2.0989 2.1223 0.0218 + 1078TIP3 H258627 10.135 9.929 9.208 -0.0082 3.1803 0.9624 + 1079TIP3 OH258628 7.446 9.178 15.496 0.2490 -0.0500 -0.4778 + 1079TIP3 H158629 7.447 9.099 15.550 -1.6163 -0.6950 -1.2916 + 1079TIP3 H258630 7.365 9.171 15.445 2.0120 0.3471 -3.5965 + 1080TIP3 OH258631 8.978 1.276 13.106 0.0352 0.0854 -0.2657 + 1080TIP3 H158632 9.014 1.332 13.037 0.5444 -1.8180 -1.6575 + 1080TIP3 H258633 9.031 1.296 13.183 -0.8818 2.6492 -0.1956 + 1081TIP3 OH258634 6.569 3.870 11.399 -0.0270 0.8323 0.2341 + 1081TIP3 H158635 6.487 3.913 11.372 -0.5666 -0.2388 0.0947 + 1081TIP3 H258636 6.552 3.840 11.488 0.9956 2.4716 1.0277 + 1082TIP3 OH258637 9.603 11.053 12.482 0.4467 -0.7883 -0.4685 + 1082TIP3 H158638 9.561 10.975 12.446 2.5237 -1.9419 -0.5569 + 1082TIP3 H258639 9.692 11.051 12.446 2.1878 -1.1325 3.2810 + 1083TIP3 OH258640 2.580 7.193 12.161 -0.6142 -1.1121 -0.4305 + 1083TIP3 H158641 2.610 7.235 12.242 -1.4575 -1.6838 0.1985 + 1083TIP3 H258642 2.649 7.131 12.138 0.5466 0.4187 -1.2478 + 1084TIP3 OH258643 4.935 6.645 9.204 0.1176 -0.2782 -0.0326 + 1084TIP3 H158644 5.019 6.682 9.234 0.4944 -0.5743 -0.7105 + 1084TIP3 H258645 4.886 6.629 9.285 1.0074 -0.7914 0.4220 + 1085TIP3 OH258646 9.952 4.222 14.368 -0.5820 0.3485 0.0968 + 1085TIP3 H158647 9.884 4.190 14.428 -3.0921 1.1190 -2.1365 + 1085TIP3 H258648 9.913 4.299 14.328 1.4768 0.5478 -1.6654 + 1086TIP3 OH258649 1.086 10.979 8.961 -0.6658 0.0577 1.2315 + 1086TIP3 H158650 1.012 10.995 9.020 -1.1221 1.0787 0.4218 + 1086TIP3 H258651 1.142 11.057 8.972 0.3403 -0.7285 1.8793 + 1087TIP3 OH258652 6.628 9.870 15.092 0.0351 -0.0094 0.0656 + 1087TIP3 H158653 6.638 9.955 15.134 0.4095 -0.8672 1.7733 + 1087TIP3 H258654 6.713 9.854 15.051 0.8115 -0.6162 1.8281 + 1088TIP3 OH258655 4.412 6.223 9.791 -0.2644 0.1888 -0.0476 + 1088TIP3 H158656 4.408 6.311 9.753 0.3905 0.4996 0.5732 + 1088TIP3 H258657 4.437 6.167 9.718 -1.2104 0.4250 -0.5753 + 1089TIP3 OH258658 2.141 2.965 8.078 0.0995 0.3644 -0.1047 + 1089TIP3 H158659 2.059 2.918 8.060 0.1182 0.0008 0.7199 + 1089TIP3 H258660 2.150 3.026 8.005 -1.0571 0.6060 -0.0675 + 1090TIP3 OH258661 4.490 1.023 10.687 0.2950 -0.4808 0.1347 + 1090TIP3 H158662 4.489 0.929 10.704 -0.4342 -0.7216 -1.0743 + 1090TIP3 H258663 4.399 1.045 10.668 0.1997 0.7815 1.8285 + 1091TIP3 OH258664 8.460 3.955 13.753 0.1781 -0.0635 0.3229 + 1091TIP3 H158665 8.512 4.007 13.691 1.0786 -1.6558 -0.3165 + 1091TIP3 H258666 8.377 3.940 13.708 -0.0704 0.7452 0.4921 + 1092TIP3 OH258667 1.818 3.088 14.720 0.0930 -0.5127 -0.2642 + 1092TIP3 H158668 1.734 3.081 14.673 0.3205 -2.2566 -0.4733 + 1092TIP3 H258669 1.861 3.004 14.704 0.7719 -0.6495 1.9588 + 1093TIP3 OH258670 7.486 11.298 17.141 0.0810 -0.1134 -0.2449 + 1093TIP3 H158671 7.412 11.238 17.143 -0.5468 0.5949 -1.5175 + 1093TIP3 H258672 7.563 11.241 17.154 -0.5425 -1.1105 -0.7857 + 1094TIP3 OH258673 5.392 9.659 11.028 0.1236 0.2045 -0.0705 + 1094TIP3 H158674 5.475 9.620 11.000 -0.0235 -0.9759 1.0460 + 1094TIP3 H258675 5.345 9.587 11.069 -1.1799 1.0261 -0.0864 + 1095TIP3 OH258676 11.145 4.239 8.922 0.0199 0.0544 0.0646 + 1095TIP3 H158677 11.072 4.278 8.872 0.6883 1.1538 -0.0993 + 1095TIP3 H258678 11.223 4.278 8.883 0.7648 -1.7592 -0.3156 + 1096TIP3 OH258679 2.705 9.056 13.752 0.1702 0.0040 0.2875 + 1096TIP3 H158680 2.689 8.971 13.711 1.7920 -0.3409 0.3033 + 1096TIP3 H258681 2.799 9.056 13.771 -0.0264 1.3131 1.4031 + 1097TIP3 OH258682 11.040 1.596 8.428 -0.2768 -0.1043 0.0895 + 1097TIP3 H158683 11.068 1.507 8.444 0.2936 -0.1650 -1.1006 + 1097TIP3 H258684 11.106 1.651 8.471 -1.3635 -0.2125 2.0119 + 1098TIP3 OH258685 2.316 4.525 7.479 0.5692 -0.1918 0.2147 + 1098TIP3 H158686 2.292 4.601 7.425 1.4053 -0.7593 -1.0119 + 1098TIP3 H258687 2.331 4.561 7.566 -0.3741 0.8360 -0.0233 + 1099TIP3 OH258688 0.322 6.812 13.118 -0.0201 0.0055 0.0578 + 1099TIP3 H158689 0.309 6.757 13.196 -0.7267 -0.2495 -0.2356 + 1099TIP3 H258690 0.416 6.829 13.117 -0.0030 0.0720 1.0093 + 1100TIP3 OH258691 6.005 1.775 12.211 -0.0178 -0.2620 0.2068 + 1100TIP3 H158692 6.087 1.726 12.215 1.2011 1.2159 -3.1379 + 1100TIP3 H258693 6.024 1.856 12.258 0.2832 -0.1211 -0.1539 + 1101TIP3 OH258694 10.903 7.575 14.534 0.8358 0.2674 0.0170 + 1101TIP3 H158695 10.931 7.489 14.566 0.9206 0.3086 0.0555 + 1101TIP3 H258696 10.882 7.562 14.442 -1.4844 -0.3508 0.5758 + 1102TIP3 OH258697 0.630 11.074 12.724 -0.6983 0.0013 -0.4386 + 1102TIP3 H158698 0.578 11.152 12.706 0.2087 0.2652 -2.1618 + 1102TIP3 H258699 0.689 11.066 12.648 1.2380 -0.7127 1.0444 + 1103TIP3 OH258700 6.096 3.134 13.796 0.6270 0.4584 0.3627 + 1103TIP3 H158701 6.015 3.102 13.836 0.6115 -0.0539 -0.0687 + 1103TIP3 H258702 6.073 3.147 13.704 1.0903 0.1095 0.1962 + 1104TIP3 OH258703 7.708 6.565 10.752 -0.0177 -0.1936 -0.2694 + 1104TIP3 H158704 7.734 6.627 10.820 0.0565 -1.6242 1.0844 + 1104TIP3 H258705 7.613 6.575 10.746 -0.0919 -0.3770 0.4264 + 1105TIP3 OH258706 3.631 10.593 15.548 -0.2890 -0.2265 -0.1805 + 1105TIP3 H158707 3.553 10.572 15.600 -0.3140 2.8085 1.2669 + 1105TIP3 H258708 3.643 10.687 15.561 2.7778 -0.3080 -1.5975 + 1106TIP3 OH258709 9.686 2.304 12.537 0.1507 -0.4002 -0.3985 + 1106TIP3 H158710 9.695 2.237 12.469 -1.2265 1.2056 -2.2759 + 1106TIP3 H258711 9.735 2.379 12.504 -2.0374 1.0486 -0.5908 + 1107TIP3 OH258712 3.039 9.122 10.596 -0.3646 -0.2911 -0.4183 + 1107TIP3 H158713 3.078 9.040 10.626 1.4125 0.3208 -0.9818 + 1107TIP3 H258714 3.012 9.104 10.506 0.5690 -0.0987 -0.7447 + 1108TIP3 OH258715 8.998 7.846 9.616 0.0714 -0.7157 -0.4682 + 1108TIP3 H158716 9.033 7.859 9.528 1.1708 3.6577 0.4110 + 1108TIP3 H258717 9.065 7.795 9.661 0.4969 -1.1613 -1.5593 + 1109TIP3 OH258718 4.488 8.218 12.696 0.3048 0.0880 0.2638 + 1109TIP3 H158719 4.462 8.225 12.604 -0.9236 2.0778 0.6838 + 1109TIP3 H258720 4.579 8.190 12.694 0.4441 0.5592 -1.5931 + 1110TIP3 OH258721 4.633 10.126 10.807 0.2635 0.0316 -0.0219 + 1110TIP3 H158722 4.668 10.169 10.884 0.4296 0.3582 -0.2779 + 1110TIP3 H258723 4.566 10.186 10.774 -0.5329 -0.5711 0.4461 + 1111TIP3 OH258724 1.816 5.566 12.591 0.0296 0.4495 0.2677 + 1111TIP3 H158725 1.906 5.539 12.575 -0.0884 0.1080 0.1865 + 1111TIP3 H258726 1.781 5.586 12.504 -0.6920 -1.6519 0.0407 + 1112TIP3 OH258727 2.284 6.482 11.411 -0.0734 -0.2300 0.1119 + 1112TIP3 H158728 2.249 6.570 11.398 -0.3552 -0.5601 -1.4387 + 1112TIP3 H258729 2.378 6.497 11.427 -0.3156 0.4157 1.0482 + 1113TIP3 OH258730 5.533 2.924 9.558 -0.6082 -0.2188 0.3550 + 1113TIP3 H158731 5.448 2.965 9.577 -0.9873 0.2521 -1.9716 + 1113TIP3 H258732 5.549 2.946 9.466 1.1679 -1.8691 0.2190 + 1114TIP3 OH258733 1.627 6.830 12.972 -0.2147 0.4920 -0.6802 + 1114TIP3 H158734 1.699 6.850 12.912 0.2525 -0.2719 -0.3877 + 1114TIP3 H258735 1.628 6.902 13.035 1.1447 -0.1490 0.0838 + 1115TIP3 OH258736 3.358 11.449 15.131 -0.5296 -0.0676 -0.0912 + 1115TIP3 H158737 3.432 11.424 15.187 -1.4902 1.3129 1.8970 + 1115TIP3 H258738 3.284 11.399 15.166 -1.2291 1.1117 0.1641 + 1116TIP3 OH258739 6.471 9.643 8.990 0.4244 -0.2691 -0.3094 + 1116TIP3 H158740 6.449 9.559 9.031 -0.0960 0.7722 1.6080 + 1116TIP3 H258741 6.388 9.674 8.953 0.3442 -0.0104 0.0854 + 1117TIP3 OH258742 11.181 7.859 14.293 -1.1143 -0.0873 -0.8130 + 1117TIP3 H158743 11.102 7.878 14.242 -1.4755 0.0596 -0.2092 + 1117TIP3 H258744 11.149 7.817 14.372 -0.5087 -0.8670 -0.9758 + 1118TIP3 OH258745 3.481 4.525 11.894 -0.8133 -0.7291 -0.3891 + 1118TIP3 H158746 3.477 4.469 11.816 0.9023 0.1076 -1.1467 + 1118TIP3 H258747 3.515 4.608 11.861 -0.7480 -0.1216 1.1529 + 1119TIP3 OH258748 8.854 10.118 11.925 0.3620 -0.5009 -0.2767 + 1119TIP3 H158749 8.908 10.118 12.004 0.4304 2.6615 -0.1723 + 1119TIP3 H258750 8.912 10.086 11.856 2.5267 2.6989 -0.1575 + 1120TIP3 OH258751 8.451 9.672 11.976 0.3560 0.4931 0.0833 + 1120TIP3 H158752 8.445 9.732 11.902 -0.7441 -0.7288 -0.8551 + 1120TIP3 H258753 8.361 9.664 12.008 0.7551 0.7226 1.3552 + 1121TIP3 OH258754 8.730 2.541 14.611 0.2859 -0.5895 0.7546 + 1121TIP3 H158755 8.727 2.605 14.540 -2.2737 -1.5360 -0.0998 + 1121TIP3 H258756 8.823 2.517 14.618 1.0659 1.8867 -0.0354 + 1122TIP3 OH258757 2.083 6.817 7.609 1.1734 -0.4833 0.9703 + 1122TIP3 H158758 2.068 6.908 7.636 -0.2975 -0.4958 0.2657 + 1122TIP3 H258759 2.178 6.809 7.605 1.3405 0.8500 1.6262 + 1123TIP3 OH258760 6.714 7.134 15.351 0.4244 0.7676 -0.3679 + 1123TIP3 H158761 6.716 7.100 15.440 0.5168 -3.2526 -1.7099 + 1123TIP3 H258762 6.625 7.167 15.340 -0.7667 -1.9624 0.2508 + 1124TIP3 OH258763 3.166 1.502 14.806 -0.0313 -0.1425 0.3263 + 1124TIP3 H158764 3.243 1.557 14.798 -0.2588 0.7535 3.1566 + 1124TIP3 H258765 3.172 1.441 14.732 0.5737 3.1476 -2.6014 + 1125TIP3 OH258766 4.086 2.077 13.180 -0.2458 0.1261 0.0896 + 1125TIP3 H158767 4.139 2.132 13.238 1.3910 -0.7020 -0.5687 + 1125TIP3 H258768 4.124 2.089 13.094 0.7078 -2.6322 0.0450 + 1126TIP3 OH258769 10.679 3.613 14.876 -0.0915 0.1549 0.0907 + 1126TIP3 H158770 10.699 3.705 14.893 2.3796 -0.2393 -0.3627 + 1126TIP3 H258771 10.642 3.611 14.788 0.8768 0.5988 -0.3265 + 1127TIP3 OH258772 0.048 1.789 14.055 0.4999 -0.0979 0.2085 + 1127TIP3 H158773 0.069 1.883 14.054 -1.0825 0.3106 -1.5271 + 1127TIP3 H258774 -0.012 1.778 14.128 1.3591 0.0343 0.9601 + 1128TIP3 OH258775 8.723 0.464 15.928 0.4684 0.0805 -0.1334 + 1128TIP3 H158776 8.698 0.514 15.851 -1.4123 1.6134 1.3510 + 1128TIP3 H258777 8.708 0.524 16.001 0.8633 -1.7452 1.5342 + 1129TIP3 OH258778 8.496 2.765 13.491 0.2302 0.0706 0.9490 + 1129TIP3 H158779 8.481 2.693 13.429 -0.6530 1.2238 -0.2461 + 1129TIP3 H258780 8.571 2.736 13.543 0.6621 -1.1931 -0.2886 + 1130TIP3 OH258781 1.532 11.290 9.771 0.2404 0.3478 -0.2982 + 1130TIP3 H158782 1.493 11.262 9.689 -1.5275 0.7790 0.3601 + 1130TIP3 H258783 1.538 11.209 9.823 -2.0171 0.6224 0.4633 + 1131TIP3 OH258784 10.962 10.252 11.526 -0.3961 0.2898 -0.6346 + 1131TIP3 H158785 11.045 10.208 11.547 -0.3439 1.1834 1.2430 + 1131TIP3 H258786 10.898 10.210 11.584 -0.7977 1.1098 -0.4702 + 1132TIP3 OH258787 1.394 10.834 8.930 -0.0755 -0.2476 0.1184 + 1132TIP3 H158788 1.371 10.815 9.021 -0.8342 -0.0420 -0.0264 + 1132TIP3 H258789 1.310 10.853 8.887 0.1383 -1.4430 -0.8858 + 1133TIP3 OH258790 3.260 2.029 14.931 0.6679 0.5884 0.0251 + 1133TIP3 H158791 3.165 2.034 14.943 0.7367 1.6933 0.1962 + 1133TIP3 H258792 3.275 1.944 14.889 -0.1946 -0.5521 1.9104 + 1134TIP3 OH258793 1.634 10.489 8.752 -0.3132 -0.1553 0.2439 + 1134TIP3 H158794 1.585 10.480 8.670 0.1578 -0.5051 -0.0023 + 1134TIP3 H258795 1.566 10.491 8.820 -0.7463 0.8749 -0.1965 + 1135TIP3 OH258796 6.934 4.450 8.497 0.0622 -0.1233 -0.4305 + 1135TIP3 H158797 7.009 4.429 8.441 -0.1976 1.3036 -1.3576 + 1135TIP3 H258798 6.875 4.500 8.441 -0.6562 0.5135 0.8504 + 1136TIP3 OH258799 6.272 11.518 13.642 0.2595 0.2592 -0.1643 + 1136TIP3 H158800 6.366 11.529 13.626 0.5281 -1.4122 0.1656 + 1136TIP3 H258801 6.256 11.424 13.634 -2.0706 0.7700 -3.8263 + 1137TIP3 OH258802 5.334 10.004 9.257 0.1441 0.5668 0.4305 + 1137TIP3 H158803 5.405 10.003 9.321 -0.9522 2.1985 1.7594 + 1137TIP3 H258804 5.360 10.070 9.193 1.4326 -1.3506 -1.1329 + 1138TIP3 OH258805 2.814 1.980 14.231 -0.3899 0.2525 -0.0510 + 1138TIP3 H158806 2.908 1.991 14.218 -0.1907 1.1873 1.8837 + 1138TIP3 H258807 2.805 1.945 14.319 -1.8553 -0.3514 -0.4050 + 1139TIP3 OH258808 1.180 2.204 11.709 0.1378 0.2464 0.5505 + 1139TIP3 H158809 1.230 2.283 11.730 -1.3704 0.6293 3.0665 + 1139TIP3 H258810 1.091 2.234 11.696 -0.1988 -0.9034 -0.0013 + 1140TIP3 OH258811 5.374 11.378 11.785 0.0060 0.0746 0.1944 + 1140TIP3 H158812 5.467 11.384 11.807 0.1597 -0.8214 -0.2179 + 1140TIP3 H258813 5.349 11.289 11.809 0.4535 -1.4534 -4.2170 + 1141TIP3 OH258814 1.674 3.356 9.801 -0.5618 0.2896 -0.2320 + 1141TIP3 H158815 1.705 3.356 9.711 -0.0771 0.2580 -0.0686 + 1141TIP3 H258816 1.684 3.266 9.831 0.5291 0.5601 0.2657 + 1142TIP3 OH258817 1.474 10.118 12.168 -0.1952 0.1540 0.0699 + 1142TIP3 H158818 1.439 10.101 12.256 -0.8643 0.8950 -0.0368 + 1142TIP3 H258819 1.428 10.055 12.112 -1.3379 1.0723 -0.0562 + 1143TIP3 OH258820 10.591 5.098 8.450 0.7372 0.5048 -0.5195 + 1143TIP3 H158821 10.671 5.082 8.500 -1.5889 -0.5069 3.2402 + 1143TIP3 H258822 10.563 5.011 8.423 -1.4263 0.1565 2.3867 + 1144TIP3 OH258823 7.353 2.586 12.312 -0.7298 -0.1594 -0.0044 + 1144TIP3 H158824 7.287 2.629 12.365 -1.0075 0.7517 -1.0426 + 1144TIP3 H258825 7.330 2.609 12.222 1.7017 1.2891 -0.3645 + 1145TIP3 OH258826 8.971 5.486 15.225 -0.2768 -0.3324 0.6920 + 1145TIP3 H158827 8.955 5.422 15.295 -2.4092 -0.3280 0.3006 + 1145TIP3 H258828 8.905 5.465 15.159 0.7936 0.5411 -0.7034 + 1146TIP3 OH258829 4.865 1.092 12.420 0.5002 -0.2575 0.1736 + 1146TIP3 H158830 4.789 1.138 12.455 -0.9366 -2.4204 0.1334 + 1146TIP3 H258831 4.939 1.128 12.468 -0.7264 0.8256 1.3592 + 1147TIP3 OH258832 2.418 10.430 8.953 -0.3045 -0.3599 -0.1207 + 1147TIP3 H158833 2.431 10.343 8.916 3.1514 -1.0302 2.2209 + 1147TIP3 H258834 2.373 10.414 9.037 0.0235 0.1382 0.1558 + 1148TIP3 OH258835 5.233 3.352 14.618 -0.1162 0.3804 -0.1750 + 1148TIP3 H158836 5.313 3.299 14.616 -0.2037 0.2680 -1.1795 + 1148TIP3 H258837 5.169 3.298 14.664 0.7545 1.0467 1.9569 + 1149TIP3 OH258838 5.893 11.510 8.693 -0.0215 0.0198 -0.1172 + 1149TIP3 H158839 5.865 11.536 8.781 -1.7909 2.0398 -1.1568 + 1149TIP3 H258840 5.983 11.541 8.685 -0.4071 1.3387 0.4565 + 1150TIP3 OH258841 11.661 1.651 9.782 -0.4071 0.3359 0.0460 + 1150TIP3 H158842 11.632 1.580 9.839 -0.1924 -1.5842 -2.0478 + 1150TIP3 H258843 11.632 1.624 9.694 -1.3567 3.4625 -0.7189 + 1151TIP3 OH258844 1.706 6.915 15.223 0.1178 -0.3561 -0.5223 + 1151TIP3 H158845 1.698 6.837 15.169 -0.2047 -0.2572 -0.6215 + 1151TIP3 H258846 1.799 6.937 15.221 0.4326 -1.4653 0.5227 + 1152TIP3 OH258847 8.941 3.966 11.317 0.1761 0.8048 0.0491 + 1152TIP3 H158848 8.974 4.031 11.255 0.5907 0.3668 -0.2041 + 1152TIP3 H258849 9.015 3.905 11.329 0.3843 1.3338 1.6164 + 1153TIP3 OH258850 9.363 11.135 8.573 0.2090 0.2004 0.3453 + 1153TIP3 H158851 9.314 11.214 8.598 0.3784 -0.2727 2.2737 + 1153TIP3 H258852 9.439 11.169 8.525 0.6703 1.3037 1.7697 + 1154TIP3 OH258853 11.065 7.074 11.863 0.3705 -0.5266 -0.3451 + 1154TIP3 H158854 11.010 7.150 11.842 -0.2383 -0.9886 -0.4382 + 1154TIP3 H258855 11.154 7.109 11.865 -0.1199 0.9065 2.9090 + 1155TIP3 OH258856 8.815 3.624 8.943 -0.2160 0.5049 -0.0024 + 1155TIP3 H158857 8.888 3.589 8.892 1.2363 1.5988 1.2233 + 1155TIP3 H258858 8.746 3.558 8.934 -0.0373 0.5996 -3.2315 + 1156TIP3 OH258859 5.985 4.005 10.136 0.4471 -0.3468 0.3209 + 1156TIP3 H158860 5.949 3.922 10.103 0.4873 -0.1806 -0.1559 + 1156TIP3 H258861 5.909 4.063 10.143 0.3449 -0.5795 1.1445 + 1157TIP3 OH258862 5.273 7.383 13.518 0.1322 -0.3169 0.3339 + 1157TIP3 H158863 5.255 7.451 13.453 -0.0490 -0.5031 0.1856 + 1157TIP3 H258864 5.303 7.431 13.596 2.5549 -0.2085 -0.5868 + 1158TIP3 OH258865 3.884 10.863 12.255 -0.2302 0.2911 0.5621 + 1158TIP3 H158866 3.839 10.860 12.170 1.5586 -0.1269 -0.4085 + 1158TIP3 H258867 3.852 10.785 12.301 1.0658 -1.2154 -0.9790 + 1159TIP3 OH258868 5.922 4.308 10.318 0.2782 -0.1747 0.0652 + 1159TIP3 H158869 5.872 4.293 10.238 -0.8406 1.6080 0.3777 + 1159TIP3 H258870 6.004 4.348 10.289 0.4607 -0.7820 -0.2680 + 1160TIP3 OH258871 4.636 11.627 14.329 0.2533 0.2640 -0.3522 + 1160TIP3 H158872 4.553 11.579 14.342 1.3121 -1.8509 -0.8944 + 1160TIP3 H258873 4.674 11.587 14.251 1.4818 1.6980 -0.5286 + 1161TIP3 OH258874 8.172 9.131 14.251 0.1163 -0.6406 -0.0327 + 1161TIP3 H158875 8.144 9.086 14.331 -0.8127 1.0252 0.6504 + 1161TIP3 H258876 8.091 9.149 14.204 0.6858 -1.9467 -1.5971 + 1162TIP3 OH258877 6.340 6.726 10.999 0.1548 0.6202 0.1490 + 1162TIP3 H158878 6.353 6.684 10.914 -2.2686 -0.7541 0.3932 + 1162TIP3 H258879 6.428 6.731 11.037 0.8692 -1.9354 -0.9866 + 1163TIP3 OH258880 7.817 5.339 14.104 0.1229 0.1435 0.8717 + 1163TIP3 H158881 7.809 5.432 14.129 -1.1925 0.0388 0.9069 + 1163TIP3 H258882 7.892 5.308 14.155 -1.2214 0.4536 3.2345 + 1164TIP3 OH258883 3.105 7.637 14.685 -0.4302 1.0341 0.4071 + 1164TIP3 H158884 3.039 7.568 14.683 -0.9801 1.5056 1.4506 + 1164TIP3 H258885 3.082 7.695 14.612 -1.9788 1.8983 1.5306 + 1165TIP3 OH258886 4.248 10.512 10.302 0.2327 0.5991 0.0895 + 1165TIP3 H158887 4.258 10.515 10.207 -1.1116 -0.4242 -0.1230 + 1165TIP3 H258888 4.336 10.531 10.336 1.1978 -0.8662 -1.3939 + 1166TIP3 OH258889 9.176 4.420 9.006 0.0852 0.3274 0.2455 + 1166TIP3 H158890 9.096 4.468 9.031 1.0059 0.8271 2.4296 + 1166TIP3 H258891 9.157 4.329 9.029 -0.1905 0.2770 -0.1575 + 1167TIP3 OH258892 3.961 0.091 18.107 0.1232 -0.0069 -0.1057 + 1167TIP3 H158893 3.990 0.084 18.198 3.0360 0.9753 -0.8328 + 1167TIP3 H258894 3.947 0.184 18.093 1.9321 0.1602 -1.1806 + 1168TIP3 OH258895 5.850 2.777 13.032 -0.1256 0.4235 0.0409 + 1168TIP3 H158896 5.842 2.751 12.940 0.1187 -0.3481 0.2350 + 1168TIP3 H258897 5.822 2.869 13.033 -0.5422 0.3125 -0.7290 + 1169TIP3 OH258898 3.220 0.755 15.053 0.1851 0.1430 -0.1046 + 1169TIP3 H158899 3.124 0.756 15.054 -0.0287 -2.2575 -2.8442 + 1169TIP3 H258900 3.242 0.762 14.960 2.5355 -1.7498 0.2323 + 1170TIP3 OH258901 8.966 7.300 11.043 0.1077 -0.1757 -0.0814 + 1170TIP3 H158902 9.025 7.338 10.978 1.0432 -3.0929 -1.1046 + 1170TIP3 H258903 8.879 7.329 11.016 0.7848 1.8833 -0.2317 + 1171TIP3 OH258904 8.353 3.755 14.687 0.2397 -0.6363 0.3859 + 1171TIP3 H158905 8.259 3.737 14.692 0.3701 -1.1176 1.3464 + 1171TIP3 H258906 8.391 3.671 14.661 0.4534 -0.5974 0.5707 + 1172TIP3 OH258907 8.823 6.406 8.099 0.2509 -0.1063 -0.1849 + 1172TIP3 H158908 8.862 6.319 8.105 -0.3098 -0.2838 1.4488 + 1172TIP3 H258909 8.739 6.392 8.056 -0.4742 -0.6480 1.3131 + 1173TIP3 OH258910 8.694 10.683 12.521 0.0375 -0.2742 0.6329 + 1173TIP3 H158911 8.698 10.775 12.496 -0.9654 -0.0599 1.1858 + 1173TIP3 H258912 8.601 10.664 12.527 0.2247 -1.5924 -0.3736 + 1174TIP3 OH258913 4.571 4.136 6.801 0.0116 0.0842 -0.3348 + 1174TIP3 H158914 4.643 4.106 6.746 0.5072 0.6576 -0.0187 + 1174TIP3 H258915 4.520 4.196 6.746 -0.5533 -0.7512 -0.7336 + 1175TIP3 OH258916 5.769 9.645 14.648 -0.2933 0.0691 0.4482 + 1175TIP3 H158917 5.763 9.664 14.555 0.2103 -0.4857 0.3006 + 1175TIP3 H258918 5.846 9.693 14.678 0.7179 -1.3063 0.1640 + 1176TIP3 OH258919 9.979 6.556 14.833 -0.3403 -0.4845 0.1624 + 1176TIP3 H158920 10.033 6.510 14.769 -2.4927 -1.9593 -0.7091 + 1176TIP3 H258921 9.894 6.563 14.792 -1.9568 -1.8538 2.9651 + 1177TIP3 OH258922 9.684 1.530 15.469 0.2103 -0.4534 0.1608 + 1177TIP3 H158923 9.662 1.529 15.563 -0.1376 -1.0367 0.0775 + 1177TIP3 H258924 9.776 1.507 15.466 0.1069 -0.8959 0.3308 + 1178TIP3 OH258925 1.003 1.945 15.797 -0.2547 0.1785 -0.2320 + 1178TIP3 H158926 0.946 1.871 15.775 -1.1152 0.4503 0.9332 + 1178TIP3 H258927 1.040 1.921 15.883 1.8931 -0.2564 -1.2121 + 1179TIP3 OH258928 1.129 4.268 14.390 -0.5486 0.2833 -0.1286 + 1179TIP3 H158929 1.169 4.237 14.309 -0.4834 -0.3785 0.1585 + 1179TIP3 H258930 1.195 4.254 14.457 -0.6136 0.8053 0.0556 + 1180TIP3 OH258931 -0.007 0.953 14.168 0.2583 -0.4043 0.8090 + 1180TIP3 H158932 0.033 0.873 14.203 0.8581 -0.1619 0.6877 + 1180TIP3 H258933 0.059 0.989 14.110 -0.1693 -0.0278 0.5514 + 1181TIP3 OH258934 7.742 4.773 8.328 0.2430 0.0521 0.5396 + 1181TIP3 H158935 7.704 4.853 8.364 0.3200 0.4029 -0.1576 + 1181TIP3 H258936 7.677 4.742 8.265 0.3344 -0.2907 0.6099 + 1182TIP3 OH258937 11.041 5.139 14.491 0.8295 0.0270 0.0656 + 1182TIP3 H158938 11.057 5.201 14.420 0.0456 -0.5998 -0.6863 + 1182TIP3 H258939 11.000 5.064 14.448 -0.9530 0.1826 1.3719 + 1183TIP3 OH258940 0.662 2.170 9.995 -0.6833 0.2697 -0.2269 + 1183TIP3 H158941 0.627 2.226 9.926 1.5802 1.0202 -0.8565 + 1183TIP3 H258942 0.714 2.105 9.949 0.3598 0.4032 0.7168 + 1184TIP3 OH258943 6.337 8.794 9.602 0.1929 -0.4729 -0.1928 + 1184TIP3 H158944 6.293 8.863 9.551 2.0480 0.8535 -0.0893 + 1184TIP3 H258945 6.370 8.839 9.679 -0.7813 -2.0597 1.2130 + 1185TIP3 OH258946 0.022 4.725 12.347 0.0066 -0.7803 0.4340 + 1185TIP3 H158947 -0.061 4.716 12.396 0.6364 -0.3269 1.6228 + 1185TIP3 H258948 0.064 4.639 12.356 -0.3307 -1.0138 -0.1788 + 1186TIP3 OH258949 6.160 7.082 12.310 0.6034 -0.2302 -0.3922 + 1186TIP3 H158950 6.066 7.095 12.298 0.7834 0.8617 -0.7230 + 1186TIP3 H258951 6.169 7.061 12.403 0.0108 -0.6369 -0.4194 + 1187TIP3 OH258952 4.492 1.746 15.320 0.3142 -0.2625 0.2415 + 1187TIP3 H158953 4.553 1.709 15.384 0.2896 0.7428 0.8612 + 1187TIP3 H258954 4.432 1.674 15.299 0.9555 -0.8972 0.5605 + 1188TIP3 OH258955 0.876 4.786 13.495 0.1347 0.0835 0.1620 + 1188TIP3 H158956 0.781 4.784 13.488 0.0884 -1.8527 0.8246 + 1188TIP3 H258957 0.906 4.721 13.431 0.8346 -1.2584 1.7676 + 1189TIP3 OH258958 6.484 3.081 15.993 0.4273 -0.3358 0.2931 + 1189TIP3 H158959 6.579 3.097 15.994 0.0863 2.0452 1.8010 + 1189TIP3 H258960 6.461 3.081 15.901 1.5951 1.3756 -0.0556 + 1190TIP3 OH258961 7.085 5.867 7.931 0.5318 -0.5868 -0.4604 + 1190TIP3 H158962 7.034 5.786 7.935 -0.3520 -0.0003 0.7535 + 1190TIP3 H258963 7.036 5.924 7.873 0.8077 -0.6876 -0.7944 + 1191TIP3 OH258964 9.289 9.982 12.196 0.1840 0.6036 -0.4152 + 1191TIP3 H158965 9.368 10.035 12.193 -0.9911 2.5321 0.4538 + 1191TIP3 H258966 9.262 9.975 12.104 0.6845 1.0359 -0.6020 + 1192TIP3 OH258967 0.863 11.180 13.577 0.1992 -0.2245 -0.4548 + 1192TIP3 H158968 0.930 11.248 13.583 0.8979 -0.8552 -0.7588 + 1192TIP3 H258969 0.791 11.211 13.631 0.9724 0.2268 0.3348 + 1193TIP3 OH258970 7.254 1.655 10.048 -0.0150 -0.5368 -0.1501 + 1193TIP3 H158971 7.256 1.665 10.143 2.4358 1.0134 -0.2858 + 1193TIP3 H258972 7.318 1.586 10.030 1.3391 0.8614 -0.7955 + 1194TIP3 OH258973 4.512 2.508 12.282 0.0707 -0.0346 -0.1601 + 1194TIP3 H158974 4.589 2.524 12.227 0.3740 0.0457 0.2836 + 1194TIP3 H258975 4.548 2.475 12.364 -0.4149 -0.7469 -0.2263 + 1195TIP3 OH258976 11.498 6.233 11.542 -0.6189 -0.4793 0.2116 + 1195TIP3 H158977 11.444 6.186 11.478 -1.6047 3.0736 -1.8795 + 1195TIP3 H258978 11.435 6.281 11.596 0.3287 0.0656 0.8662 + 1196TIP3 OH258979 5.024 0.429 10.556 0.6146 0.4741 0.2815 + 1196TIP3 H158980 4.992 0.424 10.466 0.0533 2.5793 0.2852 + 1196TIP3 H258981 5.021 0.339 10.588 -0.3297 -0.1559 -1.4194 + 1197TIP3 OH258982 8.363 3.872 10.971 -0.1281 -0.2235 0.1323 + 1197TIP3 H158983 8.445 3.910 11.002 0.3867 -0.0897 -1.3191 + 1197TIP3 H258984 8.332 3.818 11.044 0.2375 1.2385 1.4254 + 1198TIP3 OH258985 3.530 9.348 9.377 0.0133 -0.2184 0.1720 + 1198TIP3 H158986 3.626 9.347 9.372 0.2543 1.4552 2.9241 + 1198TIP3 H258987 3.505 9.432 9.340 -0.2138 0.1768 1.1949 + 1199TIP3 OH258988 7.674 6.454 10.331 -0.2073 -0.6422 -0.0595 + 1199TIP3 H158989 7.632 6.416 10.254 0.8103 0.7096 -1.3451 + 1199TIP3 H258990 7.765 6.424 10.327 -0.2493 -0.9074 0.8595 + 1200TIP3 OH258991 2.938 0.942 15.323 0.5728 -0.1088 0.0024 + 1200TIP3 H158992 2.848 0.960 15.349 0.6712 -1.9410 1.9053 + 1200TIP3 H258993 2.929 0.888 15.244 0.1525 1.9565 -1.4539 + 1201TIP3 OH258994 5.152 6.411 10.106 -0.0347 1.1331 0.2864 + 1201TIP3 H158995 5.178 6.354 10.179 0.6592 0.5951 -0.3641 + 1201TIP3 H258996 5.073 6.370 10.072 1.7655 -0.9267 -1.7165 + 1202TIP3 OH258997 7.426 0.166 13.241 -0.0884 0.0915 -0.4501 + 1202TIP3 H158998 7.345 0.162 13.291 0.7303 0.1182 0.9414 + 1202TIP3 H258999 7.438 0.078 13.206 -0.0154 -0.2966 0.5267 + 1203TIP3 OH259000 4.100 10.826 11.706 -0.2259 0.7395 0.0284 + 1203TIP3 H159001 4.129 10.794 11.620 -1.1795 -1.2863 0.3971 + 1203TIP3 H259002 4.012 10.860 11.691 -0.0676 1.1598 0.0500 + 1204TIP3 OH259003 8.355 8.133 9.146 0.0281 0.3057 -0.2428 + 1204TIP3 H159004 8.435 8.084 9.165 0.3731 1.5551 1.9572 + 1204TIP3 H259005 8.384 8.210 9.097 0.5771 1.8157 2.2905 + 1205TIP3 OH259006 8.930 1.314 10.531 -0.0846 -0.3213 0.0029 + 1205TIP3 H159007 8.887 1.229 10.522 1.4273 -1.0904 -0.3772 + 1205TIP3 H259008 8.967 1.313 10.620 1.9666 -1.1175 -0.7909 + 1206TIP3 OH259009 4.639 6.640 15.285 0.6153 0.0788 0.7229 + 1206TIP3 H159010 4.555 6.605 15.313 0.4731 0.6948 1.0833 + 1206TIP3 H259011 4.693 6.563 15.269 0.3119 -0.3073 1.5181 + 1207TIP3 OH259012 11.564 1.962 9.381 0.3164 -0.0292 0.0984 + 1207TIP3 H159013 11.493 1.983 9.441 0.5128 0.1601 0.2709 + 1207TIP3 H259014 11.536 1.883 9.336 -0.5966 0.7945 -0.8200 + 1208TIP3 OH259015 4.727 6.483 14.979 -0.2659 0.1777 -0.2205 + 1208TIP3 H159016 4.776 6.408 14.947 -2.8872 -1.1836 -1.2874 + 1208TIP3 H259017 4.726 6.472 15.074 -1.8970 -2.0599 -0.4294 + 1209TIP3 OH259018 2.687 5.572 9.903 -0.2746 0.2308 0.2747 + 1209TIP3 H159019 2.748 5.582 9.830 -0.9676 0.6999 -0.2533 + 1209TIP3 H259020 2.688 5.478 9.922 -0.6331 -0.0162 -0.8360 + 1210TIP3 OH259021 4.866 6.047 13.387 0.0878 0.8450 -0.0158 + 1210TIP3 H159022 4.853 6.012 13.475 1.2822 -1.5170 -0.7039 + 1210TIP3 H259023 4.935 6.113 13.397 -0.1750 0.9873 0.8935 + 1211TIP3 OH259024 2.663 0.720 15.240 -0.2954 -0.0718 -0.8527 + 1211TIP3 H159025 2.579 0.707 15.197 -1.3491 0.3683 0.9779 + 1211TIP3 H259026 2.675 0.815 15.240 0.0071 -0.1096 -0.7186 + 1212TIP3 OH259027 5.118 6.652 13.004 -0.2858 0.1436 0.0238 + 1212TIP3 H159028 5.192 6.601 13.038 0.7798 1.5101 -0.2029 + 1212TIP3 H259029 5.140 6.669 12.913 0.1064 2.2285 0.4549 + 1213TIP3 OH259030 9.647 3.418 12.150 -0.0474 -0.2601 -0.3968 + 1213TIP3 H159031 9.735 3.384 12.165 0.0044 0.1615 0.3086 + 1213TIP3 H259032 9.591 3.369 12.211 0.0642 1.0293 0.7919 + 1214TIP3 OH259033 10.070 0.064 14.493 -0.5762 -0.3765 0.4399 + 1214TIP3 H159034 10.032 0.096 14.411 -0.5432 -1.3976 0.0203 + 1214TIP3 H259035 10.159 0.100 14.493 0.0930 -1.9375 -0.9291 + 1215TIP3 OH259036 4.737 3.523 7.646 -0.0451 0.0235 -0.1502 + 1215TIP3 H159037 4.693 3.569 7.574 -0.1201 0.1541 -0.0201 + 1215TIP3 H259038 4.723 3.578 7.723 -0.4964 -0.4159 0.0935 + 1216TIP3 OH259039 9.715 7.356 13.218 -0.4137 0.3886 -0.0341 + 1216TIP3 H159040 9.666 7.276 13.205 -0.2534 0.2861 -0.0114 + 1216TIP3 H259041 9.654 7.426 13.196 0.2669 0.2188 -2.8771 + 1217TIP3 OH259042 7.152 0.206 9.650 0.1713 0.3020 -0.1395 + 1217TIP3 H159043 7.159 0.143 9.578 -0.7630 -0.0080 0.0239 + 1217TIP3 H259044 7.226 0.266 9.637 0.9378 -0.6873 -0.4286 + 1218TIP3 OH259045 1.554 7.027 9.567 -0.9471 0.0153 -0.5020 + 1218TIP3 H159046 1.508 7.016 9.650 -0.3422 -0.5263 -0.2246 + 1218TIP3 H259047 1.519 6.959 9.510 -2.6838 1.5255 -1.3219 + 1219TIP3 OH259048 1.025 6.623 8.830 -0.5055 0.7418 -0.3397 + 1219TIP3 H159049 0.977 6.690 8.781 2.4562 1.3718 -2.6661 + 1219TIP3 H259050 1.095 6.671 8.874 -1.1795 -0.2840 1.9846 + 1220TIP3 OH259051 2.063 11.315 8.925 0.2403 -0.4500 0.5604 + 1220TIP3 H159052 1.987 11.269 8.961 -0.2887 -0.4172 -0.4922 + 1220TIP3 H259053 2.128 11.247 8.909 -0.4900 -0.8456 -0.8656 + 1221TIP3 OH259054 11.188 10.289 13.768 -0.6338 -0.7311 0.1323 + 1221TIP3 H159055 11.245 10.292 13.845 0.9317 -0.3955 -0.9881 + 1221TIP3 H259056 11.169 10.196 13.756 -0.7844 -0.7928 0.8529 + 1222TIP3 OH259057 2.103 2.561 14.671 -0.0488 0.4251 -0.0492 + 1222TIP3 H159058 2.186 2.608 14.683 -0.7484 2.2911 -1.9474 + 1222TIP3 H259059 2.096 2.505 14.748 1.3446 2.7397 1.8986 + 1223TIP3 OH259060 6.424 4.158 9.520 0.1720 -0.2198 -0.2165 + 1223TIP3 H159061 6.493 4.127 9.579 -0.7615 -0.9265 0.5233 + 1223TIP3 H259062 6.387 4.078 9.482 1.1104 0.2260 -2.2233 + 1224TIP3 OH259063 9.089 9.187 15.355 0.0255 -0.3339 -0.0653 + 1224TIP3 H159064 9.016 9.131 15.382 -0.2383 0.1940 0.3308 + 1224TIP3 H259065 9.086 9.185 15.259 -1.4765 0.9001 -0.0840 + 1225TIP3 OH259066 8.083 3.295 14.448 0.1224 0.3719 0.2136 + 1225TIP3 H159067 7.993 3.289 14.416 0.3315 -0.0474 -0.3093 + 1225TIP3 H259068 8.107 3.386 14.435 0.0897 0.2789 -0.5152 + 1226TIP3 OH259069 10.744 3.988 14.505 -0.1144 0.2541 -0.0271 + 1226TIP3 H159070 10.756 3.914 14.445 -2.7077 0.2226 -0.5952 + 1226TIP3 H259071 10.829 3.997 14.548 0.9507 -1.5988 -1.5729 + 1227TIP3 OH259072 9.065 9.959 10.226 -0.1244 0.1745 -0.1357 + 1227TIP3 H159073 9.156 9.987 10.240 -0.6374 1.7950 0.1265 + 1227TIP3 H259074 9.060 9.941 10.133 0.5002 -0.0441 -0.1344 + 1228TIP3 OH259075 8.220 6.997 11.760 -0.2418 0.1176 -0.2298 + 1228TIP3 H159076 8.272 7.058 11.813 -0.6467 0.9848 -0.8237 + 1228TIP3 H259077 8.190 7.048 11.686 0.9507 -1.2577 -1.7394 + 1229TIP3 OH259078 6.189 0.968 13.789 -0.3214 0.3388 0.6292 + 1229TIP3 H159079 6.127 1.041 13.801 -0.1505 0.6343 -0.1926 + 1229TIP3 H259080 6.133 0.891 13.778 -0.5423 0.5737 0.0876 + 1230TIP3 OH259081 3.393 2.706 8.225 -0.2047 0.1520 -0.0672 + 1230TIP3 H159082 3.421 2.765 8.294 0.2835 -0.4563 0.2702 + 1230TIP3 H259083 3.321 2.752 8.181 0.5911 1.2637 -0.2428 + 1231TIP3 OH259084 2.047 10.593 11.983 0.2409 0.1786 0.2707 + 1231TIP3 H159085 2.047 10.624 11.892 0.2379 -0.7343 -0.0601 + 1231TIP3 H259086 2.053 10.672 12.036 -1.9840 0.9395 -0.4615 + 1232TIP3 OH259087 5.799 2.608 8.255 -0.2601 -0.5089 0.0486 + 1232TIP3 H159088 5.787 2.690 8.206 2.8124 0.7683 1.1137 + 1232TIP3 H259089 5.744 2.618 8.332 1.2268 1.4287 0.9735 + 1233TIP3 OH259090 7.241 7.460 11.530 -0.8777 -0.2355 0.1623 + 1233TIP3 H159091 7.259 7.388 11.591 -0.8446 -0.9753 -0.7006 + 1233TIP3 H259092 7.223 7.417 11.447 -0.9513 0.7579 -0.3500 + 1234TIP3 OH259093 9.140 8.483 11.369 0.3424 0.0341 0.2249 + 1234TIP3 H159094 9.177 8.531 11.294 -0.3698 0.0916 -0.1031 + 1234TIP3 H259095 9.046 8.496 11.360 0.3214 2.1027 2.5115 + 1235TIP3 OH259096 10.324 3.191 15.294 -0.0536 -0.3263 0.1550 + 1235TIP3 H159097 10.261 3.244 15.246 -0.8907 0.6771 2.2219 + 1235TIP3 H259098 10.365 3.136 15.228 0.3251 2.3638 -2.0053 + 1236TIP3 OH259099 10.719 4.428 13.701 -0.5628 0.5466 -0.2383 + 1236TIP3 H159100 10.735 4.504 13.644 -0.4963 1.1234 0.5356 + 1236TIP3 H259101 10.683 4.362 13.642 -1.1339 1.3616 -0.8280 + 1237TIP3 OH259102 4.510 7.949 13.193 0.3896 0.3419 -0.3811 + 1237TIP3 H159103 4.535 8.023 13.138 1.7118 0.5975 0.5088 + 1237TIP3 H259104 4.458 7.988 13.263 1.2688 0.5027 0.2099 + 1238TIP3 OH259105 1.720 9.473 8.634 -0.1459 0.3351 0.3496 + 1238TIP3 H159106 1.797 9.472 8.692 -0.2935 1.5311 0.5811 + 1238TIP3 H259107 1.654 9.523 8.682 -0.4225 0.9597 -0.6548 + 1239TIP3 OH259108 7.012 8.354 13.207 0.5420 -0.3972 0.3845 + 1239TIP3 H159109 7.101 8.332 13.183 0.4032 -0.6185 0.0679 + 1239TIP3 H259110 6.961 8.275 13.190 -0.1858 0.4941 -2.0097 + 1240TIP3 OH259111 0.496 10.166 9.319 -0.0122 -0.5724 -0.0547 + 1240TIP3 H159112 0.589 10.157 9.341 -0.4596 -0.2903 2.1795 + 1240TIP3 H259113 0.458 10.080 9.339 -0.2057 -0.8305 -1.3832 + 1241TIP3 OH259114 11.225 7.382 9.514 0.5565 0.2914 -0.1972 + 1241TIP3 H159115 11.205 7.297 9.476 0.3095 -0.5315 1.7199 + 1241TIP3 H259116 11.316 7.398 9.490 0.4813 -0.3065 -0.9113 + 1242TIP3 OH259117 6.560 10.929 10.341 0.5092 0.0785 -0.0266 + 1242TIP3 H159118 6.547 10.889 10.256 -1.1481 0.2247 0.1232 + 1242TIP3 H259119 6.614 10.867 10.390 -0.0431 -0.8533 -0.5826 + 1243TIP3 OH259120 2.108 1.451 11.201 -0.0614 0.3990 -0.0249 + 1243TIP3 H159121 2.160 1.434 11.280 0.0682 1.3442 0.1050 + 1243TIP3 H259122 2.042 1.382 11.200 1.0056 -0.6329 -0.0243 + 1244TIP3 OH259123 0.323 3.354 13.588 -0.1722 0.1485 -0.1250 + 1244TIP3 H159124 0.300 3.262 13.602 -1.4274 0.5549 0.6223 + 1244TIP3 H259125 0.364 3.381 13.670 -0.9711 0.5862 0.1427 + 1245TIP3 OH259126 3.082 4.029 11.610 0.1952 0.6594 -0.3708 + 1245TIP3 H159127 3.080 3.935 11.594 0.4861 0.7876 -1.2444 + 1245TIP3 H259128 3.173 4.047 11.637 0.1566 0.7000 -0.2667 + 1246TIP3 OH259129 4.266 0.830 13.781 -0.6813 0.6093 -0.0628 + 1246TIP3 H159130 4.187 0.800 13.737 -0.9208 -0.6875 1.1836 + 1246TIP3 H259131 4.334 0.767 13.754 -0.5574 0.5090 0.4787 + 1247TIP3 OH259132 3.379 3.476 15.327 0.3022 -0.0940 -0.0373 + 1247TIP3 H159133 3.315 3.515 15.267 1.4346 -1.6539 -2.4142 + 1247TIP3 H259134 3.383 3.537 15.401 -2.6765 0.8934 -0.5407 + 1248TIP3 OH259135 10.119 2.800 12.129 -0.3147 -0.1625 -0.1505 + 1248TIP3 H159136 10.033 2.768 12.104 -0.2122 -1.2090 0.7757 + 1248TIP3 H259137 10.101 2.881 12.178 -0.8312 -0.6987 0.5764 + 1249TIP3 OH259138 4.970 10.074 14.615 -0.0396 0.5330 -0.5574 + 1249TIP3 H159139 4.930 10.028 14.541 0.9093 -1.1299 -0.1044 + 1249TIP3 H259140 5.023 10.007 14.658 0.6519 1.8544 0.7281 + 1250TIP3 OH259141 4.923 4.931 12.623 -0.8703 0.1059 -0.1144 + 1250TIP3 H159142 4.837 4.963 12.595 -1.0683 1.4040 1.8341 + 1250TIP3 H259143 4.940 4.976 12.705 0.0482 -2.8499 1.4630 + 1251TIP3 OH259144 4.580 5.880 8.751 -0.4231 -0.3633 0.7554 + 1251TIP3 H159145 4.626 5.796 8.746 -0.3035 -0.2980 0.7583 + 1251TIP3 H259146 4.537 5.889 8.666 -1.0478 -0.7765 1.0137 + 1252TIP3 OH259147 10.448 11.402 9.090 -0.2284 -0.0763 0.1256 + 1252TIP3 H159148 10.445 11.313 9.054 -1.0557 -0.6676 1.5580 + 1252TIP3 H259149 10.488 11.391 9.177 2.5548 1.4161 -0.8318 + 1253TIP3 OH259150 8.781 0.059 11.824 -0.3523 -0.8737 0.0811 + 1253TIP3 H159151 8.720 0.133 11.833 -0.2289 -0.1437 -3.3696 + 1253TIP3 H259152 8.751 0.013 11.746 2.3051 -1.6823 -0.5872 + 1254TIP3 OH259153 1.902 2.365 10.827 0.2211 -0.4425 0.0495 + 1254TIP3 H159154 1.851 2.332 10.901 0.6162 -0.3806 0.3598 + 1254TIP3 H259155 1.842 2.420 10.778 0.5112 1.3138 1.5485 + 1255TIP3 OH259156 5.390 3.188 8.936 0.0830 -0.1251 0.3719 + 1255TIP3 H159157 5.460 3.126 8.959 -2.6851 -3.4411 0.6952 + 1255TIP3 H259158 5.327 3.179 9.007 -1.9246 0.6394 -1.2227 + 1256TIP3 OH259159 0.858 1.883 12.557 0.4558 -0.0140 0.4164 + 1256TIP3 H159160 0.898 1.920 12.478 0.3479 0.1274 0.4273 + 1256TIP3 H259161 0.904 1.925 12.629 0.9361 -0.5577 0.4314 + 1257TIP3 OH259162 4.516 10.766 8.663 0.2466 -0.2363 0.0638 + 1257TIP3 H159163 4.502 10.855 8.694 1.8528 -0.0002 0.2399 + 1257TIP3 H259164 4.599 10.740 8.704 -0.2618 -1.8653 0.1240 + 1258TIP3 OH259165 6.146 1.701 8.785 0.2606 0.0193 0.0054 + 1258TIP3 H159166 6.069 1.742 8.745 -0.1666 0.2078 0.9919 + 1258TIP3 H259167 6.124 1.609 8.791 0.6836 -0.1564 -0.9889 + 1259TIP3 OH259168 4.445 0.730 15.056 0.1578 0.4077 -0.1985 + 1259TIP3 H159169 4.409 0.775 15.133 0.5830 0.0549 0.2207 + 1259TIP3 H259170 4.450 0.797 14.988 -0.8434 0.5674 -0.1200 + 1260TIP3 OH259171 2.262 7.422 8.838 -0.0152 -0.1573 0.0788 + 1260TIP3 H159172 2.168 7.428 8.855 -0.3659 0.0442 -1.7153 + 1260TIP3 H259173 2.287 7.510 8.808 0.5977 -0.3885 -0.1192 + 1261TIP3 OH259174 4.787 9.504 16.050 -0.4613 0.1265 -0.5240 + 1261TIP3 H159175 4.774 9.413 16.021 -1.9684 0.2806 -0.4222 + 1261TIP3 H259176 4.711 9.551 16.014 1.0038 1.6491 -1.7685 + 1262TIP3 OH259177 2.075 5.532 14.863 0.2646 -0.4796 0.6839 + 1262TIP3 H159178 1.987 5.496 14.855 0.1077 0.0599 -0.2003 + 1262TIP3 H259179 2.063 5.612 14.915 -0.2763 1.1197 -1.6888 + 1263TIP3 OH259180 2.268 11.433 9.194 -0.1806 -0.1665 0.5998 + 1263TIP3 H159181 2.322 11.476 9.127 -1.0117 0.8257 0.5376 + 1263TIP3 H259182 2.196 11.495 9.209 -0.6374 -0.9176 1.5561 + 1264TIP3 OH259183 8.225 3.017 15.757 -0.0491 -0.1293 -0.7184 + 1264TIP3 H159184 8.181 2.966 15.689 -0.2100 -0.1116 -0.6293 + 1264TIP3 H259185 8.307 3.045 15.717 0.3277 -0.9764 -0.5646 + 1265TIP3 OH259186 1.566 7.401 11.166 -0.1583 0.0508 -0.6601 + 1265TIP3 H159187 1.526 7.483 11.137 -1.1141 0.1499 0.8052 + 1265TIP3 H259188 1.547 7.398 11.260 0.8966 -1.2828 -0.4611 + 1266TIP3 OH259189 4.141 8.635 7.762 0.2968 0.1454 -0.1901 + 1266TIP3 H159190 4.197 8.682 7.700 -0.8678 -0.1449 -1.5062 + 1266TIP3 H259191 4.165 8.543 7.752 -0.5464 -0.0048 -0.9254 + 1267TIP3 OH259192 9.872 8.320 15.263 0.1190 0.1819 -0.2110 + 1267TIP3 H159193 9.930 8.367 15.322 1.2478 -0.8547 -0.4492 + 1267TIP3 H259194 9.790 8.311 15.311 0.5541 0.6137 0.6234 + 1268TIP3 OH259195 3.101 6.024 8.778 0.7148 -0.0612 0.2819 + 1268TIP3 H159196 3.031 5.959 8.783 0.5414 0.1594 0.7567 + 1268TIP3 H259197 3.064 6.102 8.820 0.7910 0.4610 -0.5931 + 1269TIP3 OH259198 0.235 0.659 10.673 0.2007 -0.4665 0.4243 + 1269TIP3 H159199 0.309 0.611 10.710 -0.3664 0.0640 2.3459 + 1269TIP3 H259200 0.167 0.592 10.662 0.5763 -0.7439 -0.3050 + 1270TIP3 OH259201 5.686 7.845 13.593 -0.2357 0.9506 -0.0901 + 1270TIP3 H159202 5.736 7.854 13.512 0.4029 -1.5055 -0.0652 + 1270TIP3 H259203 5.742 7.791 13.650 -2.0402 -0.1529 0.7283 + 1271TIP3 OH259204 10.152 8.969 15.414 -0.1031 -0.1693 0.3070 + 1271TIP3 H159205 10.229 9.014 15.449 -0.1386 0.5621 -0.5437 + 1271TIP3 H259206 10.148 8.887 15.464 1.6062 -0.5182 -0.0760 + 1272TIP3 OH259207 1.648 0.265 15.473 -0.1402 -0.4196 -0.2906 + 1272TIP3 H159208 1.610 0.323 15.408 -0.5021 0.9296 1.0629 + 1272TIP3 H259209 1.585 0.193 15.481 -1.5852 0.8901 0.6512 + 1273TIP3 OH259210 2.717 8.162 9.731 -0.5469 0.0330 0.1702 + 1273TIP3 H159211 2.699 8.110 9.653 -0.0582 -0.7073 0.5424 + 1273TIP3 H259212 2.746 8.099 9.796 1.7742 0.9430 0.1117 + 1274TIP3 OH259213 9.286 3.181 8.256 0.4175 -0.5305 -0.4990 + 1274TIP3 H159214 9.223 3.152 8.190 1.3062 0.1918 -1.7082 + 1274TIP3 H259215 9.263 3.272 8.273 1.7122 0.0697 -1.7285 + 1275TIP3 OH259216 8.207 1.428 14.557 -0.3669 0.0175 -0.3139 + 1275TIP3 H159217 8.302 1.415 14.552 -0.6046 -2.0802 0.0502 + 1275TIP3 H259218 8.187 1.426 14.650 -1.1249 -2.9956 -0.4374 + 1276TIP3 OH259219 0.439 6.626 11.047 -0.5285 0.0657 0.2632 + 1276TIP3 H159220 0.360 6.632 11.101 -1.0959 -1.2666 -0.3685 + 1276TIP3 H259221 0.417 6.562 10.980 0.5107 0.9321 -0.9582 + 1277TIP3 OH259222 7.730 3.204 11.545 0.1063 0.5274 -0.2672 + 1277TIP3 H159223 7.699 3.273 11.486 0.1751 -1.2596 -2.5494 + 1277TIP3 H259224 7.805 3.165 11.500 -1.3171 -2.5087 -0.2492 + 1278TIP3 OH259225 11.433 7.174 13.136 0.0940 -0.0438 0.8079 + 1278TIP3 H159226 11.495 7.158 13.064 -0.0365 0.4865 0.5698 + 1278TIP3 H259227 11.459 7.112 13.204 0.1195 -0.6622 0.2408 + 1279TIP3 OH259228 8.966 1.074 7.911 0.2075 -0.8075 -0.5635 + 1279TIP3 H159229 8.878 1.056 7.876 -0.4764 0.8486 0.2104 + 1279TIP3 H259230 8.974 1.017 7.987 -1.0778 0.5455 0.6245 + 1280TIP3 OH259231 6.007 8.981 16.182 0.8667 0.3623 -0.4982 + 1280TIP3 H159232 6.062 9.017 16.112 2.2987 0.7581 0.7839 + 1280TIP3 H259233 6.053 8.904 16.213 -0.3568 -0.5048 -0.7530 + 1281TIP3 OH259234 2.469 0.849 11.357 -0.5526 0.4219 -0.6294 + 1281TIP3 H159235 2.448 0.922 11.298 0.2936 0.1187 -1.3144 + 1281TIP3 H259236 2.452 0.770 11.306 -2.3204 0.0753 0.3967 + 1282TIP3 OH259237 10.376 9.618 11.827 -0.3450 0.1111 0.3120 + 1282TIP3 H159238 10.401 9.536 11.784 0.6343 0.5500 0.0286 + 1282TIP3 H259239 10.406 9.686 11.767 -1.5692 0.6794 0.3241 + 1283TIP3 OH259240 1.128 0.807 9.383 0.6721 -0.5507 0.4831 + 1283TIP3 H159241 1.224 0.803 9.384 0.7211 0.4401 0.0980 + 1283TIP3 H259242 1.104 0.775 9.296 0.5688 -1.9925 1.0007 + 1284TIP3 OH259243 3.529 6.378 12.459 -0.8054 -0.0977 0.8451 + 1284TIP3 H159244 3.608 6.372 12.406 -0.2446 -0.0117 1.6550 + 1284TIP3 H259245 3.493 6.464 12.439 -1.6118 -0.7673 -0.7664 + 1285TIP3 OH259246 7.918 9.966 13.283 0.0040 0.4820 0.1931 + 1285TIP3 H159247 7.874 9.882 13.300 0.9237 -0.1386 -0.3685 + 1285TIP3 H259248 7.885 9.992 13.197 -2.5378 2.2304 1.5713 + 1286TIP3 OH259249 0.841 3.557 9.133 -0.3704 -0.2410 0.0866 + 1286TIP3 H159250 0.925 3.510 9.130 0.7726 1.5515 1.3649 + 1286TIP3 H259251 0.824 3.569 9.227 -0.6514 1.7244 -0.1790 + 1287TIP3 OH259252 11.512 1.069 11.068 -0.4918 0.2008 -0.3836 + 1287TIP3 H159253 11.606 1.085 11.060 -0.3954 -0.9602 -2.6590 + 1287TIP3 H259254 11.477 1.086 10.980 -1.8916 -2.1581 -0.3970 + 1288TIP3 OH259255 5.722 4.317 10.518 0.1043 0.0597 0.7998 + 1288TIP3 H159256 5.692 4.228 10.500 -1.5695 0.7831 -0.1791 + 1288TIP3 H259257 5.784 4.336 10.448 -0.9132 0.2782 -0.0691 + 1289TIP3 OH259258 10.571 3.393 14.096 0.3997 -0.2258 0.4955 + 1289TIP3 H159259 10.563 3.298 14.105 1.5080 -0.1668 2.8770 + 1289TIP3 H259260 10.507 3.429 14.158 -0.5223 0.6503 -0.8906 + 1290TIP3 OH259261 8.193 3.241 7.193 -0.0702 0.1000 -0.0902 + 1290TIP3 H159262 8.237 3.160 7.219 -0.6931 0.3264 1.8124 + 1290TIP3 H259263 8.103 3.214 7.172 -1.2102 0.5541 3.4599 + 1291TIP3 OH259264 11.127 2.960 12.161 -0.4787 0.9709 0.2133 + 1291TIP3 H159265 11.054 2.924 12.112 0.2673 -0.4370 0.0998 + 1291TIP3 H259266 11.152 3.039 12.111 -0.7334 0.4393 -0.7853 + 1292TIP3 OH259267 9.812 9.356 8.620 -0.0082 0.5258 -0.2268 + 1292TIP3 H159268 9.761 9.277 8.639 -0.4475 0.9938 0.6301 + 1292TIP3 H259269 9.873 9.329 8.552 -0.7253 -0.3240 -0.5633 + 1293TIP3 OH259270 9.277 2.552 13.553 -0.2383 0.0818 0.5583 + 1293TIP3 H159271 9.303 2.634 13.511 0.3287 0.1483 1.0217 + 1293TIP3 H259272 9.286 2.570 13.646 0.1789 -0.6028 0.6522 + 1294TIP3 OH259273 8.891 2.126 13.990 -0.1372 0.3345 -0.4117 + 1294TIP3 H159274 8.873 2.207 13.942 1.9067 0.6832 -0.7093 + 1294TIP3 H259275 8.849 2.058 13.938 1.5132 0.7665 -2.4613 + 1295TIP3 OH259276 6.648 3.108 12.664 0.4420 0.4310 0.0140 + 1295TIP3 H159277 6.677 3.158 12.588 1.6649 -1.5987 -0.9455 + 1295TIP3 H259278 6.670 3.017 12.643 -1.0824 -0.4623 1.9353 + 1296TIP3 OH259279 6.274 4.317 12.772 -0.2068 0.2860 0.0933 + 1296TIP3 H159280 6.224 4.246 12.812 1.8962 -1.8465 -0.8159 + 1296TIP3 H259281 6.336 4.344 12.841 -0.5539 0.7983 0.2111 + 1297TIP3 OH259282 3.907 10.109 8.426 -0.4817 -0.2119 -0.0569 + 1297TIP3 H159283 3.993 10.152 8.424 0.4348 -1.9708 -0.1704 + 1297TIP3 H259284 3.913 10.040 8.360 -2.1784 -0.0452 -0.4139 + 1298TIP3 OH259285 3.285 6.174 9.527 -0.4822 0.4548 0.1897 + 1298TIP3 H159286 3.367 6.159 9.479 -1.2640 0.1436 -1.1066 + 1298TIP3 H259287 3.303 6.250 9.582 1.2101 -0.6410 1.2413 + 1299TIP3 OH259288 9.514 6.355 12.383 -0.2771 -0.3225 -0.3173 + 1299TIP3 H159289 9.445 6.369 12.447 -0.5327 -0.0707 -0.6472 + 1299TIP3 H259290 9.480 6.287 12.325 0.3068 -1.1933 0.3251 + 1300TIP3 OH259291 5.782 6.288 10.202 -0.3072 0.1204 0.0188 + 1300TIP3 H159292 5.797 6.376 10.166 0.5574 -0.7457 -1.8474 + 1300TIP3 H259293 5.708 6.254 10.151 0.7738 -1.0386 -0.8280 + 1301TIP3 OH259294 4.147 2.236 8.583 0.2767 -0.2216 0.4610 + 1301TIP3 H159295 4.153 2.270 8.494 -1.5059 -0.7246 0.1060 + 1301TIP3 H259296 4.130 2.314 8.637 0.3378 -0.0431 0.2244 + 1302TIP3 OH259297 5.135 7.271 13.135 -0.1388 -0.1262 0.1058 + 1302TIP3 H159298 5.100 7.263 13.046 -0.3100 1.2373 0.0211 + 1302TIP3 H259299 5.227 7.293 13.122 -0.5692 1.9176 0.1894 + 1303TIP3 OH259300 6.734 1.159 15.302 0.0303 0.2512 -0.0563 + 1303TIP3 H159301 6.643 1.128 15.300 0.7111 -2.1768 1.9262 + 1303TIP3 H259302 6.753 1.173 15.395 1.8938 -0.0731 -0.3405 + 1304TIP3 OH259303 0.806 3.005 13.880 -0.3858 0.3676 0.0176 + 1304TIP3 H159304 0.788 3.022 13.973 0.4936 -0.6785 0.3991 + 1304TIP3 H259305 0.721 3.014 13.838 -0.7618 1.0867 0.8909 + 1305TIP3 OH259306 10.782 4.574 13.474 0.1422 0.2993 0.3727 + 1305TIP3 H159307 10.869 4.591 13.509 -0.0260 -0.4372 1.1766 + 1305TIP3 H259308 10.780 4.620 13.390 2.2739 -1.8671 -0.9865 + 1306TIP3 OH259309 7.801 11.439 12.167 -0.0722 -0.2188 -0.5825 + 1306TIP3 H159310 7.793 11.419 12.260 -0.9393 1.2450 -0.3064 + 1306TIP3 H259311 7.858 11.516 12.164 0.1532 -0.4027 -1.2907 + 1307TIP3 OH259312 4.463 6.206 10.830 0.8112 -0.0125 0.3827 + 1307TIP3 H159313 4.409 6.283 10.850 0.9475 0.1147 0.2711 + 1307TIP3 H259314 4.517 6.194 10.908 0.3304 -0.3934 0.6651 + 1308TIP3 OH259315 9.411 3.131 11.499 0.2440 -0.4295 -0.2178 + 1308TIP3 H159316 9.372 3.202 11.551 -0.9137 -1.6288 0.6098 + 1308TIP3 H259317 9.428 3.171 11.413 -0.3790 0.8467 0.2224 + 1309TIP3 OH259318 7.257 7.386 8.988 0.6779 0.3226 -0.1046 + 1309TIP3 H159319 7.269 7.399 8.894 2.6667 -1.5970 -0.1985 + 1309TIP3 H259320 7.179 7.332 8.995 0.2386 0.8816 -0.5986 + 1310TIP3 OH259321 10.977 2.520 11.732 -0.2743 -0.3409 -0.2507 + 1310TIP3 H159322 10.909 2.527 11.799 -0.2963 -1.1483 -0.1877 + 1310TIP3 H259323 11.049 2.475 11.775 0.6467 1.2424 -0.0633 + 1311TIP3 OH259324 2.224 8.925 9.831 0.3284 0.2318 0.4535 + 1311TIP3 H159325 2.272 9.006 9.817 0.2727 0.1315 -0.4348 + 1311TIP3 H259326 2.271 8.879 9.901 0.5330 0.8878 0.7484 + 1312TIP3 OH259327 3.029 3.358 11.006 0.0691 0.4048 0.0098 + 1312TIP3 H159328 3.028 3.405 10.923 -0.7505 2.5307 1.1452 + 1312TIP3 H259329 2.937 3.353 11.032 0.3731 0.5575 1.1809 + 1313TIP3 OH259330 10.711 8.143 9.608 -0.7856 0.3772 -0.0057 + 1313TIP3 H159331 10.713 8.140 9.704 -2.5409 -0.4162 0.0509 + 1313TIP3 H259332 10.745 8.229 9.586 1.1743 -0.0165 1.2437 + 1314TIP3 OH259333 4.994 8.069 15.513 0.0148 -0.3086 0.4219 + 1314TIP3 H159334 5.007 8.133 15.443 -0.4245 -0.7707 -0.0960 + 1314TIP3 H259335 4.943 7.999 15.472 2.7617 -2.3136 0.1940 + 1315TIP3 OH259336 9.629 1.405 8.614 -0.2549 -0.3461 0.5747 + 1315TIP3 H159337 9.678 1.324 8.633 -2.2203 -1.6390 0.4286 + 1315TIP3 H259338 9.621 1.448 8.699 1.3184 0.0259 0.5590 + 1316TIP3 OH259339 3.452 11.456 9.308 0.6802 -0.4677 0.1854 + 1316TIP3 H159340 3.404 11.486 9.385 0.1172 -0.7552 -0.0538 + 1316TIP3 H259341 3.450 11.530 9.248 -0.9357 -1.0332 -0.5126 + 1317TIP3 OH259342 0.480 4.244 14.137 0.1698 0.0510 -0.3308 + 1317TIP3 H159343 0.413 4.222 14.202 -0.7951 1.8251 -0.6574 + 1317TIP3 H259344 0.536 4.308 14.180 1.4555 -1.1179 -0.2018 + 1318TIP3 OH259345 0.973 2.469 8.951 0.0295 -0.0468 -0.2870 + 1318TIP3 H159346 1.044 2.413 8.982 0.1975 -0.3585 -1.2098 + 1318TIP3 H259347 1.001 2.497 8.865 -0.7228 0.2787 -0.4301 + 1319TIP3 OH259348 10.215 1.426 12.440 0.3529 0.2486 0.2996 + 1319TIP3 H159349 10.161 1.505 12.440 -0.7972 -0.5093 0.2390 + 1319TIP3 H259350 10.207 1.392 12.530 1.0599 0.3499 0.4010 + 1320TIP3 OH259351 10.506 8.570 15.725 0.0591 0.0666 -0.0638 + 1320TIP3 H159352 10.546 8.627 15.659 2.7427 -1.4485 0.1308 + 1320TIP3 H259353 10.451 8.510 15.675 1.8826 -0.9204 -0.9783 + 1321TIP3 OH259354 0.777 4.263 7.529 0.1672 0.2835 -0.3143 + 1321TIP3 H159355 0.687 4.298 7.533 0.1437 0.1901 0.0105 + 1321TIP3 H259356 0.766 4.168 7.532 0.0754 0.0627 -3.7080 + 1322TIP3 OH259357 7.120 2.424 11.916 0.2586 0.1966 0.1398 + 1322TIP3 H159358 7.164 2.475 11.848 -0.3655 0.1656 -0.2901 + 1322TIP3 H259359 7.149 2.334 11.901 1.3065 0.3846 0.8571 + 1323TIP3 OH259360 1.564 9.080 13.585 0.4930 0.7555 0.3264 + 1323TIP3 H159361 1.481 9.097 13.629 -0.1287 -0.0316 -0.5086 + 1323TIP3 H259362 1.630 9.093 13.652 -0.3549 0.7066 1.1850 + 1324TIP3 OH259363 7.177 7.648 15.120 0.0693 0.8558 0.2995 + 1324TIP3 H159364 7.272 7.657 15.121 0.2158 -0.5094 0.0998 + 1324TIP3 H259365 7.152 7.639 15.212 0.4667 -1.6529 0.2184 + 1325TIP3 OH259366 1.931 0.015 11.978 0.5927 0.0315 0.3250 + 1325TIP3 H159367 1.982 -0.053 12.024 -1.4303 -2.2798 -0.6070 + 1325TIP3 H259368 1.882 0.058 12.048 1.8086 0.4891 0.9267 + 1326TIP3 OH259369 9.546 4.224 10.987 0.3439 0.1595 -0.3228 + 1326TIP3 H159370 9.591 4.285 11.046 1.6152 1.8355 -2.8641 + 1326TIP3 H259371 9.616 4.172 10.948 0.0153 1.5286 -2.9321 + 1327TIP3 OH259372 3.076 4.908 13.522 -0.4821 0.4489 -0.3008 + 1327TIP3 H159373 3.046 4.867 13.441 0.7941 -2.0611 0.3832 + 1327TIP3 H259374 3.147 4.966 13.496 0.0035 -0.4345 -1.0075 + 1328TIP3 OH259375 7.159 6.212 7.915 -0.5410 0.5958 0.7456 + 1328TIP3 H159376 7.111 6.256 7.985 0.2938 3.1147 -0.1430 + 1328TIP3 H259377 7.091 6.172 7.861 -1.3403 0.5503 1.7529 + 1329TIP3 OH259378 6.202 6.245 8.127 0.3033 -0.2601 0.2879 + 1329TIP3 H159379 6.129 6.209 8.076 -0.3223 1.4478 -0.0821 + 1329TIP3 H259380 6.163 6.265 8.212 0.3181 0.7279 0.0644 + 1330TIP3 OH259381 3.159 10.168 15.680 0.2417 -0.2573 0.8551 + 1330TIP3 H159382 3.187 10.218 15.757 -1.8134 -0.5923 1.8943 + 1330TIP3 H259383 3.188 10.221 15.605 0.6279 1.0411 1.8795 + 1331TIP3 OH259384 0.377 10.434 11.550 -0.1720 -0.3963 -0.4968 + 1331TIP3 H159385 0.392 10.516 11.502 1.5359 -1.0498 -1.1475 + 1331TIP3 H259386 0.408 10.366 11.491 -1.9733 -1.6052 -0.1475 + 1332TIP3 OH259387 0.450 6.672 10.188 -0.3683 -0.1468 0.2333 + 1332TIP3 H159388 0.443 6.764 10.162 0.0530 -0.1306 0.1729 + 1332TIP3 H259389 0.379 6.660 10.252 1.0077 0.8467 2.0362 + 1333TIP3 OH259390 5.091 4.619 13.491 -0.1826 -0.1521 -0.0658 + 1333TIP3 H159391 5.128 4.628 13.579 -0.6809 -0.4426 0.1746 + 1333TIP3 H259392 5.123 4.534 13.460 -0.6248 -0.3952 0.1357 + 1334TIP3 OH259393 3.142 9.783 13.784 0.2766 -0.7854 -0.0196 + 1334TIP3 H159394 3.074 9.849 13.767 1.2553 0.0357 -0.8828 + 1334TIP3 H259395 3.159 9.791 13.878 -0.8450 -1.0483 0.2257 + 1335TIP3 OH259396 6.855 8.718 14.242 -0.1368 -0.1543 -0.1615 + 1335TIP3 H159397 6.774 8.705 14.292 -1.8851 -1.9138 -3.1711 + 1335TIP3 H259398 6.876 8.811 14.255 -2.1979 0.1868 1.3245 + 1336TIP3 OH259399 8.359 6.293 14.272 -0.6055 0.5129 0.6609 + 1336TIP3 H159400 8.356 6.262 14.181 -2.4171 -0.0170 0.8579 + 1336TIP3 H259401 8.432 6.244 14.311 -0.2557 0.2168 -0.3246 + 1337TIP3 OH259402 2.617 2.752 14.148 0.1632 -0.5393 -0.1359 + 1337TIP3 H159403 2.681 2.691 14.111 0.0516 -1.0605 0.5287 + 1337TIP3 H259404 2.631 2.833 14.099 0.8719 -0.8506 -0.4618 + 1338TIP3 OH259405 9.840 7.682 10.012 0.2411 0.1617 -0.1268 + 1338TIP3 H159406 9.864 7.711 9.924 0.1442 -0.0409 -0.2196 + 1338TIP3 H259407 9.801 7.759 10.053 -1.5084 -0.2612 -0.9188 + 1339TIP3 OH259408 8.098 4.863 14.142 -0.8757 -0.2552 -0.5913 + 1339TIP3 H159409 8.098 4.904 14.056 -0.8938 1.5480 0.2199 + 1339TIP3 H259410 8.105 4.769 14.124 -1.4688 0.0346 -2.5552 + 1340TIP3 OH259411 0.651 4.814 10.530 0.5599 -0.2048 0.2167 + 1340TIP3 H159412 0.590 4.780 10.465 0.8333 0.9511 -0.6689 + 1340TIP3 H259413 0.737 4.784 10.501 0.7995 1.1686 -0.5528 + 1341TIP3 OH259414 5.114 10.425 9.505 -0.2595 -0.4507 0.0403 + 1341TIP3 H159415 5.068 10.508 9.489 0.4447 -0.0490 0.0518 + 1341TIP3 H259416 5.124 10.421 9.600 -1.1796 -1.0472 0.1233 + 1342TIP3 OH259417 3.742 0.713 10.927 -0.1372 -0.1609 -0.1779 + 1342TIP3 H159418 3.721 0.805 10.942 0.7370 -0.0305 0.2705 + 1342TIP3 H259419 3.682 0.665 10.985 1.6855 0.2624 2.1787 + 1343TIP3 OH259420 2.155 10.018 7.145 0.0003 -0.1099 0.3222 + 1343TIP3 H159421 2.133 10.077 7.073 0.1013 -0.9256 -0.3981 + 1343TIP3 H259422 2.129 9.931 7.114 -0.1347 -0.4601 1.3509 + 1344TIP3 OH259423 10.578 1.693 13.595 -0.0494 0.2301 0.6755 + 1344TIP3 H159424 10.521 1.701 13.670 0.6429 -2.4819 1.6193 + 1344TIP3 H259425 10.648 1.634 13.624 0.5416 -0.4765 -1.8893 + 1345TIP3 OH259426 6.894 11.627 9.169 -0.2812 -0.2000 -0.4674 + 1345TIP3 H159427 6.977 11.583 9.188 -0.7110 -0.8449 -0.0727 + 1345TIP3 H259428 6.828 11.558 9.172 -0.8324 0.3033 -0.8193 + 1346TIP3 OH259429 0.074 3.729 14.019 -0.2762 0.2339 0.8450 + 1346TIP3 H159430 0.149 3.704 14.073 -0.6203 -0.1623 1.1411 + 1346TIP3 H259431 0.005 3.750 14.081 -0.2369 1.1884 0.5829 + 1347TIP3 OH259432 7.626 10.352 14.930 0.0158 0.4304 -0.0074 + 1347TIP3 H159433 7.668 10.364 15.015 0.6214 -3.5356 0.4266 + 1347TIP3 H259434 7.537 10.323 14.951 0.2489 -0.8277 -0.6654 + 1348TIP3 OH259435 11.061 5.690 7.705 -0.5276 -0.1460 -0.0944 + 1348TIP3 H159436 11.112 5.639 7.642 0.2323 -0.1683 0.5233 + 1348TIP3 H259437 10.981 5.713 7.658 -0.6968 -1.5361 -0.5282 + 1349TIP3 OH259438 5.744 6.207 11.044 -0.2539 -0.5244 0.3158 + 1349TIP3 H159439 5.770 6.279 10.986 0.1377 -0.9102 0.0020 + 1349TIP3 H259440 5.673 6.243 11.097 -1.1525 -0.3869 -0.9321 + 1350TIP3 OH259441 5.173 10.799 12.769 -0.5810 0.1392 0.4999 + 1350TIP3 H159442 5.212 10.739 12.833 -0.5752 -1.2176 -0.7283 + 1350TIP3 H259443 5.092 10.756 12.743 -0.8138 0.9045 -0.0516 + 1351TIP3 OH259444 9.194 0.060 11.951 0.8813 0.2139 0.1746 + 1351TIP3 H159445 9.115 0.029 11.996 0.9684 -0.5186 -0.1708 + 1351TIP3 H259446 9.241 0.111 12.016 1.6417 -1.8618 1.3335 + 1352TIP3 OH259447 5.517 4.244 10.870 -0.2268 0.1788 0.4940 + 1352TIP3 H159448 5.576 4.302 10.917 -0.3763 -0.3518 1.3797 + 1352TIP3 H259449 5.514 4.277 10.781 0.8200 0.6479 0.6316 + 1353TIP3 OH259450 0.232 6.623 8.999 -0.1880 -0.0418 -0.0496 + 1353TIP3 H159451 0.258 6.590 8.913 -1.9808 2.0363 -1.4934 + 1353TIP3 H259452 0.155 6.570 9.022 -0.1876 -0.0685 -0.1080 + 1354TIP3 OH259453 6.806 0.558 9.915 -0.5634 -0.4893 0.2325 + 1354TIP3 H159454 6.738 0.626 9.913 1.1651 1.3686 -2.7912 + 1354TIP3 H259455 6.757 0.476 9.921 -3.0334 0.8062 -0.7301 + 1355TIP3 OH259456 0.883 5.390 15.424 -0.2382 0.4698 0.1491 + 1355TIP3 H159457 0.931 5.434 15.354 -0.6152 -1.2340 -1.2624 + 1355TIP3 H259458 0.945 5.385 15.497 0.1720 2.2490 -0.0402 + 1356TIP3 OH259459 2.739 9.301 8.986 0.1734 -0.6318 -0.9872 + 1356TIP3 H159460 2.662 9.256 9.021 -0.7863 1.0809 -0.8037 + 1356TIP3 H259461 2.768 9.358 9.056 2.8975 -2.6305 -0.2989 + 1357TIP3 OH259462 5.860 10.861 16.351 -0.0417 -0.9797 -0.7114 + 1357TIP3 H159463 5.768 10.889 16.355 -0.4032 -1.9741 -1.4516 + 1357TIP3 H259464 5.857 10.780 16.300 1.2181 -1.1893 -0.4679 + 1358TIP3 OH259465 1.441 3.084 11.975 -0.1895 -0.1123 0.1344 + 1358TIP3 H159466 1.435 3.148 12.045 -0.2073 -0.7917 0.7693 + 1358TIP3 H259467 1.449 3.136 11.895 0.5792 0.6650 0.7082 + 1359TIP3 OH259468 8.541 3.586 8.655 0.2785 -0.1962 -0.1626 + 1359TIP3 H159469 8.630 3.577 8.619 0.1626 -0.0162 -0.4982 + 1359TIP3 H259470 8.490 3.625 8.584 0.0235 0.0864 0.1710 + 1360TIP3 OH259471 4.639 3.666 7.422 0.0240 0.4034 -0.0369 + 1360TIP3 H159472 4.668 3.602 7.357 0.8131 0.5240 0.1819 + 1360TIP3 H259473 4.648 3.751 7.379 -0.6984 0.4004 -0.2099 + 1361TIP3 OH259474 9.503 8.940 10.199 0.4451 -0.2600 -0.4099 + 1361TIP3 H159475 9.519 8.923 10.291 1.1508 -0.5819 -0.5847 + 1361TIP3 H259476 9.546 8.867 10.154 1.0523 0.4837 -1.0474 + 1362TIP3 OH259477 4.047 10.429 11.159 0.3626 -0.4219 0.5489 + 1362TIP3 H159478 3.970 10.382 11.191 -0.2754 -1.2123 -1.9638 + 1362TIP3 H259479 4.011 10.501 11.107 1.3321 -0.0341 0.3928 + 1363TIP3 OH259480 10.171 10.268 11.478 -0.2287 -0.7842 1.0229 + 1363TIP3 H159481 10.096 10.301 11.528 0.3118 0.8261 0.8033 + 1363TIP3 H259482 10.133 10.238 11.396 -0.7841 -1.1547 1.4015 + 1364TIP3 OH259483 5.993 9.920 12.214 0.3219 -0.0661 0.0760 + 1364TIP3 H159484 6.019 9.847 12.158 -0.4430 -0.8308 0.7001 + 1364TIP3 H259485 5.952 9.983 12.155 -0.6204 -0.9351 -0.2079 + 1365TIP3 OH259486 1.831 7.168 13.987 0.1441 -0.2665 0.3257 + 1365TIP3 H159487 1.783 7.089 14.011 -0.1766 -0.2872 -0.3464 + 1365TIP3 H259488 1.887 7.186 14.062 -0.1377 -0.8524 0.6856 + 1366TIP3 OH259489 9.295 8.514 15.106 -0.1361 0.2420 0.2181 + 1366TIP3 H159490 9.365 8.449 15.109 -0.2828 -0.0072 -1.2206 + 1366TIP3 H259491 9.331 8.590 15.153 0.8278 -0.1187 0.0837 + 1367TIP3 OH259492 5.291 10.964 10.941 -0.1161 0.0929 -0.1441 + 1367TIP3 H159493 5.236 11.009 11.005 -1.0279 1.1143 -1.6084 + 1367TIP3 H259494 5.246 10.881 10.924 0.3732 -0.3952 0.8460 + 1368TIP3 OH259495 5.654 5.016 9.297 -0.6781 0.3522 0.1724 + 1368TIP3 H159496 5.559 5.006 9.292 -0.6568 0.1083 0.2766 + 1368TIP3 H259497 5.687 4.980 9.214 -0.5928 -0.5755 0.5995 + 1369TIP3 OH259498 2.279 1.899 9.483 -0.6002 -0.0076 -0.4520 + 1369TIP3 H159499 2.243 1.984 9.510 -0.6587 -1.1068 3.5926 + 1369TIP3 H259500 2.374 1.908 9.494 -0.7564 -1.2147 3.2900 + 1370TIP3 OH259501 5.226 9.986 11.653 0.1543 0.4875 0.2603 + 1370TIP3 H159502 5.182 10.049 11.595 0.7418 -1.2078 -2.1680 + 1370TIP3 H259503 5.318 10.010 11.648 0.0553 1.2211 1.6967 + 1371TIP3 OH259504 7.165 5.915 11.803 -0.8273 -0.5623 0.6935 + 1371TIP3 H159505 7.187 5.825 11.778 -1.3888 0.0645 -2.3976 + 1371TIP3 H259506 7.132 5.955 11.723 0.5957 2.8073 1.6132 + 1372TIP3 OH259507 11.282 5.000 14.672 -0.0103 -0.1291 0.1793 + 1372TIP3 H159508 11.213 4.933 14.675 0.8293 -1.0791 -0.9387 + 1372TIP3 H259509 11.320 4.992 14.585 2.7254 -0.8984 1.3446 + 1373TIP3 OH259510 10.319 4.479 15.663 0.0468 -0.3201 -0.1581 + 1373TIP3 H159511 10.249 4.513 15.717 -0.4742 0.3957 -1.2502 + 1373TIP3 H259512 10.343 4.551 15.605 0.5282 -1.0809 -0.9409 + 1374TIP3 OH259513 5.191 9.603 14.473 -0.4884 0.5070 -0.0391 + 1374TIP3 H159514 5.196 9.674 14.410 0.7804 -0.6921 -1.3621 + 1374TIP3 H259515 5.264 9.618 14.533 -0.7839 0.8225 0.2423 + 1375TIP3 OH259516 6.907 0.863 13.996 0.7239 -0.3251 0.2668 + 1375TIP3 H159517 6.815 0.850 13.976 0.5597 -1.2018 1.4889 + 1375TIP3 H259518 6.943 0.905 13.918 -0.8962 0.9091 0.1250 + 1376TIP3 OH259519 0.474 5.046 11.538 -0.4012 0.1587 -0.1602 + 1376TIP3 H159520 0.402 5.084 11.589 -0.6090 0.2119 -0.4912 + 1376TIP3 H259521 0.468 4.952 11.556 -0.8190 0.1149 -0.5208 + 1377TIP3 OH259522 1.134 10.632 10.820 -0.4111 -0.1536 -0.3043 + 1377TIP3 H159523 1.170 10.688 10.888 2.3680 -1.0588 -0.9100 + 1377TIP3 H259524 1.073 10.689 10.773 1.1970 1.9648 0.0063 + 1378TIP3 OH259525 5.402 6.479 9.514 0.3051 0.0137 -0.3898 + 1378TIP3 H159526 5.454 6.541 9.464 0.3972 0.1451 -0.1343 + 1378TIP3 H259527 5.462 6.407 9.533 -0.3209 -1.0992 -2.3612 + 1379TIP3 OH259528 3.887 3.786 12.892 -0.0709 0.1005 0.4816 + 1379TIP3 H159529 3.834 3.709 12.914 -1.0570 -0.6224 -3.6647 + 1379TIP3 H259530 3.846 3.821 12.813 2.3531 2.9605 0.3336 + 1380TIP3 OH259531 6.303 4.492 11.278 -0.1214 -0.5954 -0.6415 + 1380TIP3 H159532 6.327 4.584 11.272 -3.0505 0.4494 1.2043 + 1380TIP3 H259533 6.285 4.477 11.371 -2.3165 -2.2330 -1.2332 + 1381TIP3 OH259534 8.502 4.250 12.433 -0.4214 0.1528 0.4757 + 1381TIP3 H159535 8.523 4.335 12.473 -1.7416 0.2737 0.9634 + 1381TIP3 H259536 8.569 4.191 12.466 -0.2060 0.7446 1.1180 + 1382TIP3 OH259537 0.141 4.508 13.145 -1.1687 -0.3629 0.0700 + 1382TIP3 H159538 0.231 4.494 13.174 -0.7796 -1.3136 -1.5044 + 1382TIP3 H259539 0.141 4.596 13.108 -1.3812 0.3826 1.7124 + 1383TIP3 OH259540 4.947 3.722 15.103 -0.0938 0.1485 0.5565 + 1383TIP3 H159541 4.980 3.765 15.181 0.4572 -1.1965 1.0942 + 1383TIP3 H259542 4.901 3.644 15.136 0.3179 -0.5428 -0.4630 + 1384TIP3 OH259543 8.787 1.122 10.831 -0.1513 0.1605 0.1984 + 1384TIP3 H159544 8.797 1.037 10.789 0.2997 -0.0587 0.7389 + 1384TIP3 H259545 8.877 1.156 10.838 -0.2563 0.3344 0.6998 + 1385TIP3 OH259546 11.355 8.097 15.072 0.3347 -0.1315 -0.0771 + 1385TIP3 H159547 11.403 8.146 15.006 0.3268 -0.1063 -0.0642 + 1385TIP3 H259548 11.281 8.058 15.025 -0.5818 1.1852 0.2323 + 1386TIP3 OH259549 9.470 8.955 8.481 0.2212 -0.2099 -0.0102 + 1386TIP3 H159550 9.559 8.991 8.478 0.3261 -0.4231 0.3687 + 1386TIP3 H259551 9.484 8.862 8.502 -0.0323 -0.5103 -1.1304 + 1387TIP3 OH259552 5.306 3.942 14.079 -0.3218 -0.1213 0.2187 + 1387TIP3 H159553 5.268 3.854 14.089 3.6959 -1.9660 1.3898 + 1387TIP3 H259554 5.267 3.993 14.150 -2.0980 -1.1720 0.0552 + 1388TIP3 OH259555 5.270 11.152 13.420 0.2425 0.0846 -0.6678 + 1388TIP3 H159556 5.297 11.061 13.421 -0.4141 -0.1127 -0.5796 + 1388TIP3 H259557 5.311 11.191 13.497 0.7775 -0.0549 -0.8770 + 1389TIP3 OH259558 0.074 1.239 10.265 -0.0343 0.1058 0.1648 + 1389TIP3 H159559 0.048 1.230 10.356 -0.1726 0.2059 0.1361 + 1389TIP3 H259560 0.051 1.329 10.242 -0.5498 -0.1009 -0.1448 + 1390TIP3 OH259561 1.427 0.731 11.896 0.4301 0.3824 0.5171 + 1390TIP3 H159562 1.377 0.813 11.901 0.4062 0.7342 -2.9230 + 1390TIP3 H259563 1.496 0.741 11.961 0.4074 3.1548 0.2549 + 1391TIP3 OH259564 9.813 6.871 14.347 -0.7390 0.1937 -0.3718 + 1391TIP3 H159565 9.841 6.800 14.290 0.5047 0.8765 -0.6473 + 1391TIP3 H259566 9.848 6.847 14.433 0.0022 0.6353 -0.5415 + 1392TIP3 OH259567 5.845 5.584 11.005 0.0406 -0.3886 0.9470 + 1392TIP3 H159568 5.851 5.586 11.101 0.7862 0.6964 0.9013 + 1392TIP3 H259569 5.936 5.577 10.976 -0.1566 -0.3710 0.3211 + 1393TIP3 OH259570 10.502 6.315 13.892 0.0903 -0.5993 0.4484 + 1393TIP3 H159571 10.459 6.366 13.960 -0.7779 -0.8754 0.1184 + 1393TIP3 H259572 10.473 6.225 13.907 4.1953 -1.7611 3.1365 + 1394TIP3 OH259573 0.080 4.599 13.830 0.7489 0.5009 -0.1753 + 1394TIP3 H159574 0.062 4.679 13.781 -0.7817 0.0291 -0.4485 + 1394TIP3 H259575 0.147 4.623 13.893 0.5128 1.9265 -0.4405 + 1395TIP3 OH259576 0.893 6.798 10.477 -0.3058 0.1174 0.6430 + 1395TIP3 H159577 0.833 6.830 10.410 0.5968 -1.2715 -0.8933 + 1395TIP3 H259578 0.947 6.874 10.499 -1.9717 1.1427 1.3857 + 1396TIP3 OH259579 4.944 11.706 10.012 0.2321 0.2877 0.1459 + 1396TIP3 H159580 4.904 11.628 9.973 0.0687 0.4788 -0.0759 + 1396TIP3 H259581 4.899 11.717 10.096 0.6729 -0.1993 0.4545 + 1397TIP3 OH259582 6.534 1.664 12.526 0.4891 0.1417 0.1580 + 1397TIP3 H159583 6.625 1.638 12.537 0.9164 0.9049 -1.2906 + 1397TIP3 H259584 6.487 1.583 12.509 1.6047 0.0433 -3.1253 + 1398TIP3 OH259585 5.940 10.685 13.179 0.1098 0.2991 0.4135 + 1398TIP3 H159586 6.014 10.628 13.200 0.9323 0.9385 -0.6789 + 1398TIP3 H259587 5.956 10.764 13.230 -0.0546 0.2687 0.5116 + 1399TIP3 OH259588 6.469 10.612 8.337 0.0029 -0.0990 -0.3410 + 1399TIP3 H159589 6.554 10.653 8.318 0.4981 -0.8124 0.3120 + 1399TIP3 H259590 6.415 10.634 8.261 -0.0938 2.6324 0.4065 + 1400TIP3 OH259591 7.182 6.782 8.878 -0.3660 0.9819 0.3080 + 1400TIP3 H159592 7.088 6.791 8.864 -0.3310 0.9554 0.0487 + 1400TIP3 H259593 7.195 6.689 8.896 -0.2415 0.7519 -0.8635 + 1401TIP3 OH259594 2.635 9.862 12.031 -0.2103 0.4064 0.5721 + 1401TIP3 H159595 2.556 9.910 12.004 0.5907 0.4235 -1.9707 + 1401TIP3 H259596 2.679 9.839 11.949 2.8286 1.0099 1.8903 + 1402TIP3 OH259597 1.426 8.389 11.076 -0.9898 -0.8116 -0.4679 + 1402TIP3 H159598 1.387 8.470 11.043 -0.5950 -0.6481 -0.5420 + 1402TIP3 H259599 1.414 8.393 11.170 -0.8419 -0.5917 -0.4555 + 1403TIP3 OH259600 1.940 9.049 10.211 0.1539 0.5240 0.2141 + 1403TIP3 H159601 2.023 9.036 10.165 -1.0621 -0.4181 -1.8313 + 1403TIP3 H259602 1.877 8.995 10.164 -1.8977 2.0991 0.9751 + 1404TIP3 OH259603 9.664 1.009 15.610 -0.4236 0.8165 0.3982 + 1404TIP3 H159604 9.611 1.061 15.670 -1.1224 -1.2380 1.6901 + 1404TIP3 H259605 9.611 1.000 15.531 -1.4372 -0.0326 1.1462 + 1405TIP3 OH259606 2.778 5.493 11.596 -0.1313 -0.3267 0.1055 + 1405TIP3 H159607 2.780 5.560 11.528 3.5714 -0.4933 -0.1468 + 1405TIP3 H259608 2.788 5.410 11.548 1.4898 -0.5188 0.6944 + 1406TIP3 OH259609 5.885 2.837 15.344 -0.1075 0.2899 -0.1815 + 1406TIP3 H159610 5.974 2.842 15.310 -0.1690 0.1515 -0.3669 + 1406TIP3 H259611 5.855 2.928 15.348 0.2031 0.3748 0.3195 + 1407TIP3 OH259612 7.151 10.273 16.190 -0.2649 0.6768 -0.0431 + 1407TIP3 H159613 7.146 10.183 16.220 0.8609 1.2997 2.2800 + 1407TIP3 H259614 7.228 10.275 16.132 0.0616 0.2506 0.3723 + 1408TIP3 OH259615 7.352 10.903 8.560 0.5471 -0.5857 -0.0923 + 1408TIP3 H159616 7.444 10.923 8.540 0.5324 -0.3359 0.0942 + 1408TIP3 H259617 7.308 10.907 8.475 0.5543 0.1166 -0.0717 + 1409TIP3 OH259618 0.553 1.586 14.108 0.6956 -0.2863 -0.4930 + 1409TIP3 H159619 0.544 1.680 14.118 -1.4163 -0.4564 -0.3115 + 1409TIP3 H259620 0.541 1.570 14.014 0.5479 -0.4087 -0.4548 + 1410TIP3 OH259621 2.553 2.040 12.279 0.4516 0.2245 -0.4010 + 1410TIP3 H159622 2.513 1.955 12.295 0.5911 -0.0505 -1.4300 + 1410TIP3 H259623 2.479 2.100 12.273 0.2290 -0.1345 -1.4338 + 1411TIP3 OH259624 7.979 6.650 14.510 0.1058 -0.5369 0.2570 + 1411TIP3 H159625 7.925 6.641 14.432 -2.0119 0.5700 1.5123 + 1411TIP3 H259626 7.964 6.569 14.559 -2.8910 0.8701 1.9645 + 1412TIP3 OH259627 1.779 6.831 14.601 0.4516 0.5333 -0.2705 + 1412TIP3 H159628 1.738 6.862 14.682 0.0843 0.9768 -0.6190 + 1412TIP3 H259629 1.707 6.819 14.540 0.7837 0.7950 -0.7238 + 1413TIP3 OH259630 3.451 1.080 11.165 -0.1518 0.0571 -0.2019 + 1413TIP3 H159631 3.539 1.116 11.163 0.1147 -0.4608 1.1746 + 1413TIP3 H259632 3.405 1.133 11.230 -0.5040 -0.4423 -0.0380 + 1414TIP3 OH259633 2.306 6.991 11.112 0.0061 0.2690 -0.2247 + 1414TIP3 H159634 2.247 7.066 11.121 0.0789 0.5882 -1.9718 + 1414TIP3 H259635 2.267 6.939 11.042 -0.2458 -1.5616 1.2056 + 1415TIP3 OH259636 3.048 9.572 13.967 0.5735 0.2311 0.0689 + 1415TIP3 H159637 3.092 9.487 13.956 -1.1395 -0.9067 1.3157 + 1415TIP3 H259638 3.019 9.595 13.878 1.8704 0.0087 -0.4375 + 1416TIP3 OH259639 9.316 0.894 13.760 -0.0837 0.8668 -0.2543 + 1416TIP3 H159640 9.337 0.850 13.677 -1.6548 -1.5661 0.5379 + 1416TIP3 H259641 9.359 0.840 13.827 -0.1524 1.8982 0.6386 + 1417TIP3 OH259642 0.394 8.863 14.858 0.1674 1.0531 0.3767 + 1417TIP3 H159643 0.453 8.788 14.858 0.5845 1.3416 2.1545 + 1417TIP3 H259644 0.365 8.871 14.767 1.8805 0.1425 -0.2867 + 1418TIP3 OH259645 6.656 0.922 13.796 0.0075 -0.2857 -0.2080 + 1418TIP3 H159646 6.708 1.001 13.783 2.3423 -1.6977 0.0559 + 1418TIP3 H259647 6.620 0.931 13.885 1.2344 -0.0486 0.2743 + 1419TIP3 OH259648 5.203 3.151 12.853 -0.1352 0.2376 0.0613 + 1419TIP3 H159649 5.215 3.243 12.833 -0.7874 0.3398 0.1264 + 1419TIP3 H259650 5.202 3.147 12.949 -2.3906 0.5035 0.1156 + 1420TIP3 OH259651 11.441 7.682 10.687 -0.1884 -0.0504 -0.0996 + 1420TIP3 H159652 11.522 7.726 10.662 -0.1905 -0.1730 -0.3201 + 1420TIP3 H259653 11.381 7.754 10.708 1.0258 0.1440 3.6637 + 1421TIP3 OH259654 6.672 7.316 11.155 0.3198 0.2975 0.0793 + 1421TIP3 H159655 6.720 7.353 11.229 3.3901 1.0162 -2.0701 + 1421TIP3 H259656 6.708 7.228 11.144 -1.8871 -0.7749 0.8418 + 1422TIP3 OH259657 1.392 6.717 7.937 0.3445 0.3182 0.0336 + 1422TIP3 H159658 1.356 6.629 7.923 0.4679 0.3622 -0.6018 + 1422TIP3 H259659 1.463 6.704 8.001 -0.6401 0.2042 1.1370 + 1423TIP3 OH259660 5.308 4.599 15.280 -0.1854 -0.5481 0.3243 + 1423TIP3 H159661 5.376 4.539 15.311 -1.0858 -1.0417 1.4321 + 1423TIP3 H259662 5.238 4.541 15.250 -0.3103 -0.0483 -0.3522 + 1424TIP3 OH259663 7.717 4.497 8.058 -0.1676 -0.0448 0.8027 + 1424TIP3 H159664 7.726 4.449 8.141 -0.8260 -1.9343 -0.1648 + 1424TIP3 H259665 7.646 4.451 8.012 2.0599 -0.9067 -2.0562 + 1425TIP3 OH259666 4.743 0.733 12.964 -0.4367 0.2812 0.1834 + 1425TIP3 H159667 4.833 0.700 12.972 -0.5020 -0.0057 -0.2338 + 1425TIP3 H259668 4.716 0.752 13.054 0.2636 0.9675 0.2546 + 1426TIP3 OH259669 9.074 7.347 8.800 0.3442 -0.0634 -0.5877 + 1426TIP3 H159670 9.111 7.259 8.797 1.4581 0.3669 0.0895 + 1426TIP3 H259671 9.016 7.351 8.723 -0.5574 -1.7241 -0.0527 + 1427TIP3 OH259672 2.352 8.812 10.035 0.0919 0.0605 0.3105 + 1427TIP3 H159673 2.436 8.773 10.061 0.5684 1.0507 0.2932 + 1427TIP3 H259674 2.288 8.770 10.092 0.6249 -0.5846 0.4427 + 1428TIP3 OH259675 2.230 5.443 13.151 -0.5061 0.1406 -0.5393 + 1428TIP3 H159676 2.157 5.495 13.118 0.1403 0.0657 -2.1270 + 1428TIP3 H259677 2.277 5.502 13.210 0.3916 1.5104 -2.5311 + 1429TIP3 OH259678 7.979 5.226 12.961 0.0809 0.2588 0.3126 + 1429TIP3 H159679 8.073 5.210 12.966 0.3662 1.7813 0.2592 + 1429TIP3 H259680 7.939 5.146 12.996 1.3218 -1.2084 -1.3957 + 1430TIP3 OH259681 10.269 8.637 15.097 -0.4911 -0.0473 0.1020 + 1430TIP3 H159682 10.251 8.637 15.192 0.5945 -0.5658 0.3179 + 1430TIP3 H259683 10.283 8.545 15.076 0.1595 0.1662 -0.3978 + 1431TIP3 OH259684 8.618 0.127 9.962 -0.1611 0.4120 -0.0161 + 1431TIP3 H159685 8.623 0.210 9.915 -1.6668 0.1421 -0.7109 + 1431TIP3 H259686 8.660 0.144 10.047 -0.3920 1.8577 -0.1741 + 1432TIP3 OH259687 3.937 5.570 10.021 0.2219 -0.1594 -0.1737 + 1432TIP3 H159688 3.942 5.646 10.079 0.8626 -2.0077 2.3937 + 1432TIP3 H259689 4.018 5.522 10.038 -1.4066 -2.8545 0.5311 + 1433TIP3 OH259690 10.552 6.526 7.136 -0.3339 0.5205 0.0738 + 1433TIP3 H159691 10.501 6.571 7.203 -0.5639 -2.1369 1.8231 + 1433TIP3 H259692 10.639 6.564 7.142 -0.8196 1.5925 0.5933 + 1434TIP3 OH259693 9.235 9.319 15.725 0.0620 0.4936 -0.6864 + 1434TIP3 H159694 9.166 9.321 15.791 0.9465 0.9147 0.2621 + 1434TIP3 H259695 9.314 9.299 15.774 0.9065 1.7652 -1.4655 + 1435TIP3 OH259696 7.745 11.461 11.765 -0.2184 0.2152 0.1154 + 1435TIP3 H159697 7.780 11.540 11.808 1.4002 -0.9694 1.1167 + 1435TIP3 H259698 7.818 11.429 11.713 -0.8094 -0.7141 -0.1478 + 1436TIP3 OH259699 10.213 5.201 10.973 -0.7172 0.4659 0.3142 + 1436TIP3 H159700 10.214 5.169 10.883 0.6223 -0.0015 0.4783 + 1436TIP3 H259701 10.229 5.295 10.965 -0.5119 0.4113 0.0593 + 1437TIP3 OH259702 1.078 0.339 9.905 0.9809 0.0177 -0.5008 + 1437TIP3 H159703 1.082 0.360 9.998 1.1511 0.3413 -0.5809 + 1437TIP3 H259704 1.169 0.320 9.880 0.7630 -1.5186 -0.2739 + 1438TIP3 OH259705 10.232 5.094 14.162 0.0071 -0.3773 0.1990 + 1438TIP3 H159706 10.137 5.091 14.166 0.0309 -0.7380 0.5436 + 1438TIP3 H259707 10.257 5.147 14.238 -0.0196 1.8586 -1.2375 + 1439TIP3 OH259708 1.438 3.569 12.971 0.1085 0.2259 -0.5353 + 1439TIP3 H159709 1.455 3.521 13.052 2.9325 0.2757 -0.9746 + 1439TIP3 H259710 1.437 3.661 12.997 0.1583 0.1992 -0.4381 + 1440TIP3 OH259711 8.187 7.880 8.883 0.2666 -0.2198 -0.3246 + 1440TIP3 H159712 8.179 7.949 8.949 1.2590 0.0660 -0.4945 + 1440TIP3 H259713 8.247 7.816 8.922 1.6852 0.4413 -1.3223 + 1441TIP3 OH259714 4.139 5.436 12.006 0.2281 -0.3098 0.4776 + 1441TIP3 H159715 4.203 5.365 12.005 1.7594 1.0163 1.0427 + 1441TIP3 H259716 4.113 5.443 12.098 -0.0698 -0.2609 0.3914 + 1442TIP3 OH259717 11.584 3.510 12.842 -0.4133 0.1291 0.0483 + 1442TIP3 H159718 11.544 3.466 12.916 -1.8050 1.5944 0.2158 + 1442TIP3 H259719 11.587 3.444 12.773 3.3940 -2.1584 2.0367 + 1443TIP3 OH259720 6.609 9.077 14.367 0.5765 -0.2406 -0.4525 + 1443TIP3 H159721 6.592 9.165 14.402 -0.6563 -0.5105 -0.3308 + 1443TIP3 H259722 6.688 9.048 14.414 3.0096 2.0153 -2.7695 + 1444TIP3 OH259723 7.180 10.457 10.130 0.2481 -0.4388 -0.0854 + 1444TIP3 H159724 7.209 10.488 10.216 -1.7224 -0.6724 0.7230 + 1444TIP3 H259725 7.197 10.530 10.071 2.0203 -0.4306 0.3953 + 1445TIP3 OH259726 0.735 1.283 12.227 -0.5499 0.3321 0.6100 + 1445TIP3 H159727 0.651 1.257 12.264 -0.4021 0.4454 1.0237 + 1445TIP3 H259728 0.767 1.203 12.184 -0.9016 0.3106 0.3870 + 1446TIP3 OH259729 6.985 10.542 9.269 -0.2706 -0.4905 0.2042 + 1446TIP3 H159730 7.021 10.627 9.244 -0.1053 -0.9595 -1.2733 + 1446TIP3 H259731 6.899 10.562 9.305 -1.0850 0.1891 -1.9829 + 1447TIP3 OH259732 8.787 0.603 13.814 0.5626 -0.5286 0.0778 + 1447TIP3 H159733 8.739 0.637 13.739 0.9699 -1.3313 -0.5560 + 1447TIP3 H259734 8.729 0.537 13.852 0.1828 0.1639 0.7286 + 1448TIP3 OH259735 2.732 0.297 14.528 -0.4811 -0.3167 -0.2384 + 1448TIP3 H159736 2.737 0.225 14.591 -2.3124 0.9354 1.4849 + 1448TIP3 H259737 2.686 0.366 14.575 -1.1485 1.0303 -2.6958 + 1449TIP3 OH259738 8.566 9.562 8.312 0.1207 0.4040 -0.1604 + 1449TIP3 H159739 8.498 9.495 8.324 0.1344 0.0471 -1.8689 + 1449TIP3 H259740 8.591 9.586 8.402 -0.0759 -1.6808 0.5169 + 1450TIP3 OH259741 5.187 5.286 9.557 -0.3485 0.6814 -0.0459 + 1450TIP3 H159742 5.154 5.369 9.592 0.2253 0.9605 -0.1541 + 1450TIP3 H259743 5.226 5.243 9.633 -1.8335 -0.1151 0.3100 + 1451TIP3 OH259744 1.844 6.502 13.429 0.1698 0.2774 0.2149 + 1451TIP3 H159745 1.871 6.460 13.510 1.6901 0.5245 -0.1117 + 1451TIP3 H259746 1.881 6.446 13.360 -0.3099 0.5603 -0.2767 + 1452TIP3 OH259747 6.780 8.551 12.358 0.1304 0.0030 0.1867 + 1452TIP3 H159748 6.715 8.529 12.425 -0.8881 -2.3586 -1.4270 + 1452TIP3 H259749 6.754 8.638 12.328 -1.5449 -0.3450 0.4824 + 1453TIP3 OH259750 7.221 0.425 11.882 0.5046 -0.4596 0.3413 + 1453TIP3 H159751 7.224 0.342 11.929 2.2723 -0.0263 1.0928 + 1453TIP3 H259752 7.312 0.443 11.860 0.2197 1.4996 0.5925 + 1454TIP3 OH259753 6.668 0.236 9.328 -0.3169 -0.4321 0.1951 + 1454TIP3 H159754 6.624 0.161 9.288 1.0885 -1.5014 0.5570 + 1454TIP3 H259755 6.744 0.251 9.271 -0.6732 0.8471 0.0309 + 1455TIP3 OH259756 10.356 2.283 11.659 -0.0123 0.3207 -0.6397 + 1455TIP3 H159757 10.431 2.336 11.686 0.9890 0.8401 -3.9734 + 1455TIP3 H259758 10.281 2.342 11.664 0.5648 1.1336 -1.2969 + 1456TIP3 OH259759 5.484 9.368 13.675 -0.3068 0.0068 0.0416 + 1456TIP3 H159760 5.460 9.302 13.610 -0.8705 2.1159 -2.0556 + 1456TIP3 H259761 5.434 9.344 13.753 -0.7050 -1.8614 -0.7332 + 1457TIP3 OH259762 10.871 9.564 7.697 0.1506 0.0371 -0.2286 + 1457TIP3 H159763 10.964 9.583 7.685 0.3788 -1.1087 -0.4385 + 1457TIP3 H259764 10.828 9.607 7.623 0.3932 1.2877 0.3306 + 1458TIP3 OH259765 7.495 11.540 14.138 0.9182 -0.1192 -0.1173 + 1458TIP3 H159766 7.490 11.493 14.055 -2.4917 0.7015 -0.4918 + 1458TIP3 H259767 7.495 11.471 14.204 1.1063 -0.7379 -0.7552 + 1459TIP3 OH259768 9.082 0.911 14.550 -0.1226 0.0677 -1.0044 + 1459TIP3 H159769 9.133 0.991 14.568 0.5801 -0.0172 -2.4258 + 1459TIP3 H259770 9.101 0.891 14.458 -1.9215 -0.5832 -1.2777 + 1460TIP3 OH259771 11.287 7.825 11.087 0.5600 -0.1174 -0.1235 + 1460TIP3 H159772 11.239 7.889 11.138 0.3867 -0.5137 0.2168 + 1460TIP3 H259773 11.303 7.752 11.148 1.7890 0.0989 -0.1564 + 1461TIP3 OH259774 5.942 8.508 9.774 -0.3326 -0.4292 -0.1549 + 1461TIP3 H159775 6.026 8.519 9.731 -1.0320 1.1863 -1.1930 + 1461TIP3 H259776 5.962 8.507 9.867 0.7968 0.4173 -0.3720 + 1462TIP3 OH259777 10.178 2.469 11.540 0.1734 -0.2326 -0.1354 + 1462TIP3 H159778 10.255 2.504 11.496 -0.2587 0.3385 -0.4454 + 1462TIP3 H259779 10.105 2.485 11.480 -0.1806 -0.8368 0.1175 + 1463TIP3 OH259780 4.121 6.845 14.302 0.1335 -0.0303 -0.4368 + 1463TIP3 H159781 4.139 6.926 14.254 1.3221 -0.8652 -1.4580 + 1463TIP3 H259782 4.171 6.853 14.383 -1.5081 1.1837 0.5129 + 1464TIP3 OH259783 9.358 5.969 10.359 -0.0198 -0.4832 -0.5567 + 1464TIP3 H159784 9.273 5.940 10.393 -0.1840 -1.0755 -1.4347 + 1464TIP3 H259785 9.343 5.985 10.266 0.3997 1.1958 -0.3756 + 1465TIP3 OH259786 4.395 5.551 11.830 0.0526 -0.0868 -0.0870 + 1465TIP3 H159787 4.348 5.627 11.865 -0.7107 -0.0368 -1.1702 + 1465TIP3 H259788 4.480 5.553 11.874 -0.2811 0.8876 0.5475 + 1466TIP3 OH259789 4.180 10.798 14.022 -0.1282 0.0951 0.0368 + 1466TIP3 H159790 4.088 10.825 14.019 0.1278 0.9880 -2.6611 + 1466TIP3 H259791 4.206 10.793 13.930 2.8462 0.9880 0.7339 + 1467TIP3 OH259792 9.757 1.060 11.505 -0.1785 -0.4692 -0.3019 + 1467TIP3 H159793 9.761 1.154 11.522 -0.1160 0.0807 -2.9452 + 1467TIP3 H259794 9.666 1.044 11.479 -0.4994 -1.4087 1.2954 + 1468TIP3 OH259795 6.295 5.616 9.570 0.1831 -0.0726 0.1736 + 1468TIP3 H159796 6.208 5.653 9.557 -0.3209 -1.1284 0.4674 + 1468TIP3 H259797 6.354 5.677 9.525 -0.7765 0.2358 -0.6917 + 1469TIP3 OH259798 4.721 10.020 8.848 -0.2357 0.1617 -0.6750 + 1469TIP3 H159799 4.682 10.034 8.934 -0.2638 -0.2283 -0.6188 + 1469TIP3 H259800 4.793 10.082 8.842 -0.0946 0.0353 -0.2782 + 1470TIP3 OH259801 7.379 3.168 8.402 0.1332 -0.2720 0.1834 + 1470TIP3 H159802 7.396 3.185 8.309 -1.6906 -1.3079 -0.3925 + 1470TIP3 H259803 7.456 3.119 8.431 -0.1762 -1.7957 -1.3728 + 1471TIP3 OH259804 3.940 3.222 14.812 -0.1381 -0.3608 -0.5066 + 1471TIP3 H159805 3.866 3.282 14.808 -0.4565 -0.7771 -1.0681 + 1471TIP3 H259806 3.928 3.164 14.736 1.5131 0.4613 -1.4459 + 1472TIP3 OH259807 3.341 1.866 13.131 0.1721 0.0127 -0.3713 + 1472TIP3 H159808 3.390 1.785 13.119 -0.3664 -0.4456 0.4201 + 1472TIP3 H259809 3.390 1.932 13.082 -0.5114 -1.1892 -2.8193 + 1473TIP3 OH259810 7.784 10.716 11.489 0.5220 -0.5817 -0.2749 + 1473TIP3 H159811 7.791 10.686 11.580 -0.7272 1.1660 0.4439 + 1473TIP3 H259812 7.707 10.670 11.455 0.1824 -0.2168 -0.0083 + 1474TIP3 OH259813 3.899 5.036 13.509 -0.0409 0.3119 0.0848 + 1474TIP3 H159814 3.912 5.127 13.483 0.1455 0.1864 -0.2687 + 1474TIP3 H259815 3.983 4.994 13.491 -0.1186 0.0762 0.2728 + 1475TIP3 OH259816 8.919 11.601 15.691 -0.2950 -0.5134 -0.1196 + 1475TIP3 H159817 8.891 11.578 15.780 -0.6190 0.8729 0.1534 + 1475TIP3 H259818 8.998 11.549 15.677 -0.7586 -1.4594 0.6114 + 1476TIP3 OH259819 9.916 11.169 14.516 0.1689 0.1810 0.3964 + 1476TIP3 H159820 9.935 11.198 14.427 -2.0148 -0.2430 -0.2625 + 1476TIP3 H259821 9.822 11.151 14.516 -0.3677 2.2441 3.3475 + 1477TIP3 OH259822 5.963 11.666 16.182 0.2328 -0.1355 -0.6563 + 1477TIP3 H159823 6.040 11.680 16.238 -0.9499 1.0559 0.7475 + 1477TIP3 H259824 5.911 11.600 16.227 -0.2569 0.1172 -0.8404 + 1478TIP3 OH259825 7.678 9.647 9.386 -0.3910 0.9883 0.3190 + 1478TIP3 H159826 7.584 9.633 9.378 -0.1503 0.2035 -1.7565 + 1478TIP3 H259827 7.696 9.719 9.325 0.4919 0.4036 -0.1261 + 1479TIP3 OH259828 2.595 7.636 10.757 0.3219 -0.1651 0.4758 + 1479TIP3 H159829 2.603 7.715 10.810 0.1038 0.4922 -0.4401 + 1479TIP3 H259830 2.639 7.568 10.808 3.0763 1.1372 0.0468 + 1480TIP3 OH259831 0.131 4.443 9.861 0.4901 0.2428 0.1237 + 1480TIP3 H159832 0.204 4.505 9.856 1.2731 -0.6303 0.6558 + 1480TIP3 H259833 0.085 4.467 9.941 0.0996 0.8761 -0.2783 + 1481TIP3 OH259834 0.992 11.122 10.255 -0.2678 -0.0133 0.3765 + 1481TIP3 H159835 1.040 11.041 10.273 -0.3781 0.1159 1.3573 + 1481TIP3 H259836 1.009 11.141 10.163 0.4593 -0.6913 0.3591 + 1482TIP3 OH259837 6.427 4.751 10.368 -0.1941 -0.2382 0.2229 + 1482TIP3 H159838 6.345 4.712 10.400 -2.2183 3.4843 0.0831 + 1482TIP3 H259839 6.399 4.816 10.303 3.1166 -0.4452 -1.6149 + 1483TIP3 OH259840 5.242 8.576 12.405 -0.0620 -0.3739 -0.3972 + 1483TIP3 H159841 5.278 8.518 12.338 -0.2561 0.6604 -1.4256 + 1483TIP3 H259842 5.288 8.659 12.394 0.7250 -0.4862 1.5201 + 1484TIP3 OH259843 6.311 3.943 7.336 -0.2922 -0.4442 -0.4417 + 1484TIP3 H159844 6.378 3.947 7.268 -0.4362 0.4184 -0.5511 + 1484TIP3 H259845 6.358 3.955 7.418 -0.2926 0.0878 -0.5131 + 1485TIP3 OH259846 2.569 1.826 13.981 -0.1477 0.2655 0.0856 + 1485TIP3 H159847 2.509 1.882 13.931 0.1283 -0.1265 -0.7150 + 1485TIP3 H259848 2.512 1.771 14.035 -0.5228 -0.1332 -0.6973 + 1486TIP3 OH259849 8.036 3.434 13.171 0.0715 -0.6975 -0.1714 + 1486TIP3 H159850 7.985 3.495 13.225 0.0870 -1.7234 1.0158 + 1486TIP3 H259851 8.110 3.487 13.139 -0.8080 0.3493 -0.5438 + 1487TIP3 OH259852 10.145 6.201 9.550 -0.2910 -0.3585 -0.1792 + 1487TIP3 H159853 10.197 6.158 9.482 0.1524 2.1898 -1.6064 + 1487TIP3 H259854 10.207 6.260 9.593 -1.5701 1.5452 -0.8171 + 1488TIP3 OH259855 11.235 1.281 15.432 -0.7517 -0.1524 -0.1285 + 1488TIP3 H159856 11.172 1.211 15.452 0.5624 -1.3900 -0.1470 + 1488TIP3 H259857 11.320 1.245 15.459 -0.0404 1.4564 -0.1388 + 1489TIP3 OH259858 1.926 8.603 8.807 0.3210 -0.6166 -0.2329 + 1489TIP3 H159859 1.878 8.581 8.887 -0.9938 -0.3795 -0.9310 + 1489TIP3 H259860 1.858 8.611 8.740 1.4572 -1.3609 -1.5017 + 1490TIP3 OH259861 10.001 8.167 10.346 -0.1329 0.5904 0.4867 + 1490TIP3 H159862 10.065 8.238 10.355 1.5785 -1.0232 2.1375 + 1490TIP3 H259863 9.925 8.197 10.396 1.5536 0.3099 3.4751 + 1491TIP3 OH259864 8.153 3.939 11.871 -0.4386 -0.6206 0.1508 + 1491TIP3 H159865 8.156 3.852 11.833 1.3821 -1.6111 2.2887 + 1491TIP3 H259866 8.068 3.975 11.845 -1.4154 -3.1915 -0.4214 + 1492TIP3 OH259867 0.452 11.273 11.043 -0.6119 0.4729 -0.3376 + 1492TIP3 H159868 0.367 11.317 11.039 -0.0799 1.5753 0.1156 + 1492TIP3 H259869 0.510 11.336 11.085 0.2967 -0.5018 -0.0811 + 1493TIP3 OH259870 11.291 6.425 13.434 0.0106 0.5230 0.1251 + 1493TIP3 H159871 11.380 6.391 13.430 -0.1643 0.1205 -0.4982 + 1493TIP3 H259872 11.238 6.351 13.463 -0.1644 0.6711 0.1878 + 1494TIP3 OH259873 6.055 1.298 11.122 -0.3115 -0.2546 -0.1601 + 1494TIP3 H159874 5.997 1.363 11.163 -0.2210 -0.3639 0.1468 + 1494TIP3 H259875 6.143 1.324 11.149 -0.3358 -1.0105 0.7086 + 1495TIP3 OH259876 4.399 7.611 11.362 -0.1390 -0.1978 0.0802 + 1495TIP3 H159877 4.430 7.621 11.272 -0.2189 3.5876 0.3132 + 1495TIP3 H259878 4.476 7.632 11.416 -0.4008 -1.2759 0.9141 + 1496TIP3 OH259879 2.724 10.738 14.815 -0.3280 -0.2997 -0.6184 + 1496TIP3 H159880 2.632 10.729 14.840 -0.6078 -0.6563 -1.7194 + 1496TIP3 H259881 2.769 10.758 14.897 -1.3731 -0.1948 -0.0507 + 1497TIP3 OH259882 7.696 0.367 12.464 -0.4112 -0.2738 0.1240 + 1497TIP3 H159883 7.759 0.301 12.491 -0.3698 -0.3753 -0.2118 + 1497TIP3 H259884 7.610 0.326 12.476 -0.6287 0.8642 3.4152 + 1498TIP3 OH259885 10.155 6.249 7.627 0.4420 -0.1039 0.3814 + 1498TIP3 H159886 10.135 6.241 7.534 2.0396 -1.1100 0.0900 + 1498TIP3 H259887 10.246 6.277 7.630 -0.1387 1.9602 1.6627 + 1499TIP3 OH259888 6.605 4.033 12.327 0.2184 -0.4774 -0.4492 + 1499TIP3 H159889 6.530 4.082 12.294 0.0955 -0.3424 0.0268 + 1499TIP3 H259890 6.679 4.064 12.275 0.0437 -0.1968 -0.5314 + 1500TIP3 OH259891 5.135 3.067 13.116 -0.3142 0.1553 -0.0140 + 1500TIP3 H159892 5.069 2.998 13.114 -1.0379 0.8464 -1.7958 + 1500TIP3 H259893 5.170 3.064 13.205 -2.3511 -0.5882 0.8182 + 1501TIP3 OH259894 1.930 9.475 14.593 -0.3544 0.3637 0.3400 + 1501TIP3 H159895 1.950 9.473 14.500 -1.2852 -0.8495 0.1408 + 1501TIP3 H259896 1.994 9.416 14.634 -0.6062 0.0728 0.3187 + 1502TIP3 OH259897 0.694 5.356 14.596 -0.4081 0.1930 -0.1311 + 1502TIP3 H159898 0.660 5.266 14.592 1.2107 -0.4876 0.7784 + 1502TIP3 H259899 0.788 5.347 14.584 -0.1687 1.7309 0.3836 + 1503TIP3 OH259900 7.454 10.557 10.713 -0.4162 0.0485 -0.3234 + 1503TIP3 H159901 7.381 10.523 10.661 -1.6906 -0.2728 1.5592 + 1503TIP3 H259902 7.413 10.616 10.776 0.9171 -0.2325 0.8694 + 1504TIP3 OH259903 5.606 2.750 8.836 0.2938 0.3444 0.3246 + 1504TIP3 H159904 5.624 2.804 8.759 2.9083 1.6865 1.7074 + 1504TIP3 H259905 5.606 2.812 8.909 0.4696 -1.1817 1.6798 + 1505TIP3 OH259906 5.083 4.235 9.147 -0.0979 -0.2921 -0.3235 + 1505TIP3 H159907 5.168 4.274 9.168 -0.3802 -0.1299 0.5823 + 1505TIP3 H259908 5.027 4.259 9.221 -1.1208 0.1790 -1.2254 + 1506TIP3 OH259909 2.273 0.901 13.226 -0.2574 0.2455 -0.1506 + 1506TIP3 H159910 2.332 0.946 13.165 0.1151 -0.2163 -0.1386 + 1506TIP3 H259911 2.331 0.856 13.287 -0.6179 -0.5496 -0.3855 + 1507TIP3 OH259912 6.968 4.829 8.506 0.4486 0.3403 0.2442 + 1507TIP3 H159913 6.947 4.923 8.505 0.7552 0.4113 0.2865 + 1507TIP3 H259914 6.903 4.791 8.565 1.4048 0.8047 1.6756 + 1508TIP3 OH259915 1.269 7.814 8.151 -0.2459 -0.5936 -0.1065 + 1508TIP3 H159916 1.286 7.732 8.198 1.1765 -0.5285 -0.4713 + 1508TIP3 H259917 1.259 7.787 8.059 1.2077 -0.2737 -0.3771 + 1509TIP3 OH259918 5.627 2.172 8.640 -0.2701 0.0024 -0.3880 + 1509TIP3 H159919 5.544 2.167 8.689 -0.3156 0.3161 -0.4325 + 1509TIP3 H259920 5.620 2.253 8.591 0.1499 0.1254 -0.2444 + 1510TIP3 OH259921 0.853 7.051 8.030 -0.0730 0.1581 -0.2286 + 1510TIP3 H159922 0.760 7.071 8.027 0.1975 1.8384 1.0662 + 1510TIP3 H259923 0.894 7.112 7.969 0.4391 1.5468 1.4178 + 1511TIP3 OH259924 5.260 2.020 14.838 0.3869 -0.0999 -0.3886 + 1511TIP3 H159925 5.227 2.022 14.749 0.5940 1.6679 -0.4543 + 1511TIP3 H259926 5.229 2.102 14.877 -0.7602 -1.3761 1.5736 + 1512TIP3 OH259927 8.453 2.791 13.056 -0.5742 -0.0779 0.0461 + 1512TIP3 H159928 8.423 2.717 13.003 1.4212 -0.3482 -0.7982 + 1512TIP3 H259929 8.426 2.768 13.145 -1.5326 -0.9597 -0.4451 + 1513TIP3 OH259930 0.807 2.206 12.267 -0.5415 0.2674 -0.3414 + 1513TIP3 H159931 0.867 2.146 12.222 0.0868 1.1307 -0.6758 + 1513TIP3 H259932 0.863 2.255 12.328 -1.1883 -0.0547 0.5331 + 1514TIP3 OH259933 3.965 1.668 11.297 -0.1228 0.3383 -0.4035 + 1514TIP3 H159934 3.943 1.692 11.387 0.2684 0.6104 -0.3761 + 1514TIP3 H259935 4.058 1.689 11.289 -0.3264 1.0437 -1.0968 + 1515TIP3 OH259936 2.638 0.660 10.075 0.0503 -0.0247 0.5964 + 1515TIP3 H159937 2.599 0.574 10.062 -2.0446 0.4517 2.9371 + 1515TIP3 H259938 2.713 0.644 10.133 0.5139 -0.3864 -0.0843 + 1516TIP3 OH259939 1.927 8.761 12.522 -0.0668 -0.2276 -0.2609 + 1516TIP3 H159940 1.947 8.671 12.498 0.3752 0.0336 -0.8815 + 1516TIP3 H259941 1.967 8.815 12.453 0.5949 0.4992 0.6725 + 1517TIP3 OH259942 10.922 6.241 9.853 0.0208 -0.0174 -0.0980 + 1517TIP3 H159943 10.972 6.159 9.854 -0.0767 -0.0807 0.7351 + 1517TIP3 H259944 10.892 6.251 9.944 -0.6000 0.5525 -0.3593 + 1518TIP3 OH259945 9.298 0.369 11.830 0.3162 -0.6582 0.4960 + 1518TIP3 H159946 9.204 0.354 11.819 0.5720 -1.4581 -0.6675 + 1518TIP3 H259947 9.306 0.465 11.830 -0.5702 -0.5641 1.3798 + 1519TIP3 OH259948 5.019 3.204 9.578 0.2612 0.0018 -0.3996 + 1519TIP3 H159949 5.055 3.293 9.584 -1.0811 0.5700 -0.5805 + 1519TIP3 H259950 5.014 3.186 9.484 -0.0799 -0.0156 -0.3773 + 1520TIP3 OH259951 7.132 10.276 14.993 -0.1349 0.2014 -0.6416 + 1520TIP3 H159952 7.066 10.287 15.062 1.1575 -1.5203 0.9638 + 1520TIP3 H259953 7.093 10.319 14.916 -3.6739 -1.6951 -0.1404 + 1521TIP3 OH259954 6.067 9.085 15.365 -0.2611 0.2374 0.6565 + 1521TIP3 H159955 6.049 9.100 15.273 2.1621 -0.5815 -0.0327 + 1521TIP3 H259956 6.048 8.992 15.379 -0.0246 0.2099 0.8122 + 1522TIP3 OH259957 2.598 9.780 13.568 -0.6356 0.1792 -0.4853 + 1522TIP3 H159958 2.580 9.694 13.605 1.7380 -0.1359 0.0932 + 1522TIP3 H259959 2.606 9.765 13.474 0.8207 -0.4943 -0.2875 + 1523TIP3 OH259960 8.570 10.239 11.498 0.0969 0.6667 -0.7185 + 1523TIP3 H159961 8.602 10.262 11.585 2.2716 0.7607 -1.4821 + 1523TIP3 H259962 8.555 10.323 11.454 -2.1357 0.6461 -0.1128 + 1524TIP3 OH259963 6.810 4.406 8.723 0.3729 0.3454 -0.1635 + 1524TIP3 H159964 6.788 4.323 8.680 -0.4950 -1.6124 3.6051 + 1524TIP3 H259965 6.862 4.453 8.659 -0.1833 -2.5266 -2.9999 + 1525TIP3 OH259966 9.946 10.313 11.684 -0.6548 0.3266 -0.1388 + 1525TIP3 H159967 9.901 10.392 11.655 1.0926 1.0376 -1.0687 + 1525TIP3 H259968 10.019 10.345 11.736 0.9712 -0.5415 -1.7652 + 1526TIP3 OH259969 8.786 1.128 9.298 0.1587 -0.0838 0.3607 + 1526TIP3 H159970 8.791 1.051 9.355 1.9812 0.1833 0.6290 + 1526TIP3 H259971 8.876 1.162 9.296 -0.1061 0.6306 -1.7036 + 1527TIP3 OH259972 8.014 4.131 9.701 -0.3026 0.4395 0.5117 + 1527TIP3 H159973 7.948 4.072 9.737 -0.5259 -0.8780 -1.8970 + 1527TIP3 H259974 8.082 4.135 9.768 -1.3952 -0.6084 1.7346 + 1528TIP3 OH259975 4.779 9.744 13.309 -0.6316 0.0551 -0.0299 + 1528TIP3 H159976 4.750 9.812 13.249 0.3111 -0.7437 -1.4572 + 1528TIP3 H259977 4.872 9.732 13.289 -0.3131 -0.3123 1.5326 + 1529TIP3 OH259978 3.119 7.089 10.286 -0.2834 0.6177 0.0729 + 1529TIP3 H159979 3.099 7.149 10.215 -0.1335 1.0733 0.4075 + 1529TIP3 H259980 3.041 7.034 10.294 -0.1559 0.3302 -0.6739 + 1530TIP3 OH259981 10.936 11.113 9.405 -0.9839 -0.0679 0.0040 + 1530TIP3 H159982 10.995 11.142 9.335 -0.2639 0.5899 0.8603 + 1530TIP3 H259983 10.874 11.055 9.361 1.3225 -2.2096 -0.6484 + 1531TIP3 OH259984 2.684 1.114 11.053 0.1401 -0.5235 1.0044 + 1531TIP3 H159985 2.721 1.202 11.048 0.5981 -0.7911 -0.7870 + 1531TIP3 H259986 2.760 1.056 11.054 -0.1536 -0.9267 2.3539 + 1532TIP3 OH259987 11.654 10.670 13.933 0.2368 -0.3169 -0.3220 + 1532TIP3 H159988 11.647 10.588 13.981 -1.0919 0.0695 0.2007 + 1532TIP3 H259989 11.572 10.676 13.884 1.4681 -0.6211 -2.5806 + 1533TIP3 OH259990 1.674 6.805 12.232 -0.1309 -0.0805 0.4485 + 1533TIP3 H159991 1.691 6.750 12.157 -2.6470 0.3651 -0.5595 + 1533TIP3 H259992 1.674 6.745 12.307 2.0799 -0.5695 0.1213 + 1534TIP3 OH259993 0.352 10.653 13.121 0.2807 0.3382 -0.8054 + 1534TIP3 H159994 0.396 10.642 13.036 0.4446 0.6490 -0.7618 + 1534TIP3 H259995 0.380 10.739 13.151 0.4708 0.0915 -0.2826 + 1535TIP3 OH259996 8.130 0.224 12.733 0.4383 -0.5254 -0.2625 + 1535TIP3 H159997 8.145 0.312 12.768 0.5027 -1.1835 1.4670 + 1535TIP3 H259998 8.095 0.174 12.807 -0.9897 -1.6001 -1.5952 + 1536TIP3 OH259999 1.024 7.636 14.326 0.1647 0.5921 -0.7035 + 1536TIP3 H160000 0.968 7.642 14.250 0.8093 0.9852 -1.1578 + 1536TIP3 H260001 1.094 7.576 14.300 -2.0429 -3.1630 1.1601 + 1537TIP3 OH260002 11.380 11.210 10.325 -0.7477 -0.7709 -0.3763 + 1537TIP3 H160003 11.416 11.296 10.348 -2.3598 0.3415 -1.7698 + 1537TIP3 H260004 11.406 11.153 10.397 0.6172 0.8056 0.4478 + 1538TIP3 OH260005 5.330 7.703 9.256 0.2849 0.3022 -0.0398 + 1538TIP3 H160006 5.384 7.717 9.334 -1.3411 1.0085 1.0192 + 1538TIP3 H260007 5.243 7.735 9.281 -0.5135 -0.3172 -1.8425 + 1539TIP3 OH260008 7.368 10.115 14.012 0.1772 -0.8092 0.5661 + 1539TIP3 H160009 7.395 10.055 13.942 0.1207 -1.0511 0.7504 + 1539TIP3 H260010 7.304 10.065 14.063 -1.7783 0.2718 -0.7308 + 1540TIP3 OH260011 4.938 3.116 10.594 0.0116 -0.2673 0.0164 + 1540TIP3 H160012 4.973 3.097 10.507 0.1941 1.9372 -0.4482 + 1540TIP3 H260013 4.994 3.186 10.628 -1.3108 0.3365 1.0377 + 1541TIP3 OH260014 1.357 2.535 10.981 0.0652 0.4552 0.2303 + 1541TIP3 H160015 1.359 2.624 10.944 1.0639 0.0804 -0.6544 + 1541TIP3 H260016 1.386 2.546 11.072 -1.3309 1.2330 0.6142 + 1542TIP3 OH260017 7.782 7.187 13.239 0.1409 0.2076 0.0102 + 1542TIP3 H160018 7.799 7.203 13.146 0.4840 -0.1672 0.0063 + 1542TIP3 H260019 7.847 7.242 13.285 -0.2313 0.6331 0.0380 + 1543TIP3 OH260020 6.649 6.208 10.060 0.6042 -0.4328 0.3899 + 1543TIP3 H160021 6.682 6.239 9.976 -1.1563 0.9586 0.1321 + 1543TIP3 H260022 6.583 6.273 10.085 1.0541 -0.8243 2.8483 + 1544TIP3 OH260023 5.943 2.044 11.830 0.3779 -0.6855 0.3323 + 1544TIP3 H160024 5.884 1.970 11.848 -0.3441 -0.8594 -2.3329 + 1544TIP3 H260025 5.888 2.107 11.782 1.0470 1.5322 2.3058 + 1545TIP3 OH260026 1.010 9.064 15.526 -0.0957 -0.6671 0.5147 + 1545TIP3 H160027 0.981 9.127 15.591 -0.2531 -1.1142 0.8800 + 1545TIP3 H260028 0.941 8.998 15.523 0.0599 -0.8199 0.1254 + 1546TIP3 OH260029 6.773 4.068 12.828 -0.3742 0.5851 -0.1000 + 1546TIP3 H160030 6.813 4.000 12.882 -1.0477 -0.0111 -0.3406 + 1546TIP3 H260031 6.755 4.025 12.745 -1.3209 0.8929 -0.0667 + 1547TIP3 OH260032 8.984 3.561 11.340 0.1055 0.2084 0.2686 + 1547TIP3 H160033 9.048 3.632 11.344 0.0029 0.3018 0.2802 + 1547TIP3 H260034 8.899 3.606 11.335 0.0785 0.0803 -0.3814 + 1548TIP3 OH260035 4.843 4.845 8.862 0.2528 0.1412 0.1756 + 1548TIP3 H160036 4.778 4.775 8.850 1.0200 -0.8787 1.5468 + 1548TIP3 H260037 4.903 4.835 8.789 0.4924 -0.8402 0.4795 + 1549TIP3 OH260038 11.391 5.554 8.811 0.1135 0.3424 0.2132 + 1549TIP3 H160039 11.390 5.551 8.715 1.6323 0.4701 0.1655 + 1549TIP3 H260040 11.473 5.598 8.832 0.1629 -0.3685 1.5989 + 1550TIP3 OH260041 7.534 8.952 12.385 0.3555 0.0204 0.4953 + 1550TIP3 H160042 7.472 8.884 12.361 -1.3184 1.4820 0.4238 + 1550TIP3 H260043 7.559 8.992 12.302 1.0326 -0.2499 0.5635 + 1551TIP3 OH260044 9.871 6.085 15.677 0.0223 0.7633 0.2804 + 1551TIP3 H160045 9.943 6.034 15.715 -0.6197 -1.1900 -0.9780 + 1551TIP3 H260046 9.914 6.158 15.633 1.2590 -0.2854 -0.3192 + 1552TIP3 OH260047 10.623 2.167 12.170 -0.3451 0.0944 -0.0769 + 1552TIP3 H160048 10.616 2.141 12.078 0.2961 1.2846 -0.4910 + 1552TIP3 H260049 10.539 2.210 12.189 -1.1983 -1.7245 0.4540 + 1553TIP3 OH260050 10.856 7.388 9.568 0.1953 0.1116 -0.6154 + 1553TIP3 H160051 10.880 7.320 9.505 -2.8314 -0.8252 -0.9191 + 1553TIP3 H260052 10.857 7.343 9.653 -0.1396 0.1246 -0.6017 + 1554TIP3 OH260053 5.221 2.700 10.552 0.3756 -0.4895 -0.2246 + 1554TIP3 H160054 5.223 2.668 10.642 2.5420 -0.5992 -0.2560 + 1554TIP3 H260055 5.212 2.621 10.498 -1.0901 -0.4113 -0.1498 + 1555TIP3 OH260056 4.197 9.244 13.288 0.0625 0.4305 0.1040 + 1555TIP3 H160057 4.178 9.230 13.195 -0.1777 1.1737 0.0326 + 1555TIP3 H260058 4.264 9.180 13.309 0.7820 0.8603 -0.8163 + 1556TIP3 OH260059 7.172 1.248 13.814 0.6247 -0.3847 0.2266 + 1556TIP3 H160060 7.090 1.291 13.837 -0.2051 -0.9338 -1.5168 + 1556TIP3 H260061 7.162 1.226 13.721 1.7755 -2.6293 0.5682 + 1557TIP3 OH260062 11.194 10.700 9.294 0.1337 -0.4698 -0.0368 + 1557TIP3 H160063 11.116 10.721 9.345 0.0790 1.4751 -0.8496 + 1557TIP3 H260064 11.162 10.651 9.218 -0.3904 0.7824 -0.6425 + 1558TIP3 OH260065 11.489 5.259 13.190 0.1889 0.3993 -0.3540 + 1558TIP3 H160066 11.474 5.353 13.188 -0.6266 0.3729 1.7123 + 1558TIP3 H260067 11.495 5.233 13.098 -0.5142 2.3036 -0.9804 + 1559TIP3 OH260068 0.853 1.496 8.941 -0.2619 0.2498 0.5029 + 1559TIP3 H160069 0.897 1.552 8.876 -0.1530 -1.7469 -1.2488 + 1559TIP3 H260070 0.895 1.519 9.024 1.5958 0.9401 -0.5529 + 1560TIP3 OH260071 8.798 7.050 16.180 0.1435 0.5542 0.1125 + 1560TIP3 H160072 8.774 6.975 16.126 0.0676 0.5396 0.1667 + 1560TIP3 H260073 8.714 7.086 16.210 0.1864 0.5261 0.2698 + 1561TIP3 OH260074 5.415 8.452 12.241 0.1941 -0.2775 -0.1145 + 1561TIP3 H160075 5.416 8.407 12.157 -1.0331 0.0883 -0.3365 + 1561TIP3 H260076 5.480 8.522 12.232 1.4648 -1.3947 -0.0768 + 1562TIP3 OH260077 2.465 2.909 11.599 0.0015 -0.2348 -0.4112 + 1562TIP3 H160078 2.487 3.002 11.606 0.9080 -0.4500 -0.2985 + 1562TIP3 H260079 2.464 2.891 11.506 -1.3173 0.1417 -0.4892 + 1563TIP3 OH260080 0.682 2.345 13.513 0.6930 -0.7397 0.4713 + 1563TIP3 H160081 0.758 2.398 13.490 0.5847 0.1795 2.0749 + 1563TIP3 H260082 0.609 2.387 13.467 0.9188 -0.7386 0.1098 + 1564TIP3 OH260083 1.301 9.589 11.673 0.0288 0.1603 0.3904 + 1564TIP3 H160084 1.367 9.621 11.611 -2.1749 2.9197 -0.7314 + 1564TIP3 H260085 1.231 9.554 11.617 -0.7523 0.0261 1.4262 + 1565TIP3 OH260086 6.211 7.973 13.969 0.0701 -0.5727 0.0427 + 1565TIP3 H160087 6.150 7.985 14.043 -0.9709 0.3569 -0.9187 + 1565TIP3 H260088 6.272 7.906 13.999 -0.7604 -0.7366 1.4819 + 1566TIP3 OH260089 5.521 10.959 16.678 0.1700 -0.6230 0.3868 + 1566TIP3 H160090 5.447 10.989 16.731 -0.2737 -0.2252 -0.4355 + 1566TIP3 H260091 5.481 10.931 16.596 0.8513 -1.2101 0.2505 + 1567TIP3 OH260092 4.003 1.143 12.251 -0.0456 0.1027 0.0536 + 1567TIP3 H160093 3.924 1.127 12.200 -0.3672 -1.2219 0.9278 + 1567TIP3 H260094 4.022 1.236 12.237 -2.3497 0.7283 0.6319 + 1568TIP3 OH260095 8.050 0.942 7.676 -0.7781 0.2572 -0.4715 + 1568TIP3 H160096 8.117 0.944 7.608 0.5225 -1.7336 0.6438 + 1568TIP3 H260097 8.077 0.871 7.734 -2.3626 1.2353 1.5940 + 1569TIP3 OH260098 2.328 9.681 7.836 0.5117 -0.3168 -0.0356 + 1569TIP3 H160099 2.334 9.670 7.742 2.0213 0.7480 -0.0933 + 1569TIP3 H260100 2.271 9.609 7.865 -1.0566 0.1050 -1.8712 + 1570TIP3 OH260101 3.862 6.995 12.565 0.3757 0.8613 0.1822 + 1570TIP3 H160102 3.802 7.049 12.515 -2.6882 -1.1701 1.3375 + 1570TIP3 H260103 3.892 7.051 12.636 1.7177 2.5756 -1.6297 + 1571TIP3 OH260104 0.996 9.975 9.263 -0.1381 0.2784 0.2101 + 1571TIP3 H160105 1.055 9.929 9.323 -0.3814 -0.1950 0.0954 + 1571TIP3 H260106 1.053 10.030 9.210 0.0841 0.6991 0.8669 + 1572TIP3 OH260107 0.709 6.527 9.415 -0.2898 -0.0640 0.1880 + 1572TIP3 H160108 0.792 6.484 9.434 -1.2028 -3.2563 -2.0707 + 1572TIP3 H260109 0.692 6.582 9.491 3.6078 0.3846 0.9154 + 1573TIP3 OH260110 0.963 6.834 11.233 -0.4745 0.7372 0.4104 + 1573TIP3 H160111 1.054 6.845 11.206 -0.5642 -0.3937 -0.4299 + 1573TIP3 H260112 0.961 6.746 11.271 -1.6062 -0.0682 -1.3960 + 1574TIP3 OH260113 5.769 0.491 14.764 0.0769 0.2580 0.1064 + 1574TIP3 H160114 5.795 0.578 14.734 -0.9607 0.7061 0.4595 + 1574TIP3 H260115 5.703 0.463 14.702 1.9515 -1.2692 -1.3314 + 1575TIP3 OH260116 2.398 11.139 9.036 -0.7021 0.2026 0.6931 + 1575TIP3 H160117 2.485 11.177 9.023 0.2992 -1.6388 1.6188 + 1575TIP3 H260118 2.348 11.168 8.960 1.2519 -0.1015 -0.7922 + 1576TIP3 OH260119 6.327 8.996 10.434 -0.5779 -0.4226 0.3966 + 1576TIP3 H160120 6.356 8.980 10.524 -2.2016 1.1820 1.2824 + 1576TIP3 H260121 6.240 8.955 10.430 -0.7710 0.0418 -0.2621 + 1577TIP3 OH260122 0.287 2.958 14.089 0.1473 0.2433 0.3124 + 1577TIP3 H160123 0.202 2.943 14.049 0.1104 1.0986 0.0333 + 1577TIP3 H260124 0.339 2.881 14.067 -0.3453 0.0293 -0.1051 + 1578TIP3 OH260125 1.058 7.639 14.949 0.2623 0.3137 0.0255 + 1578TIP3 H160126 1.092 7.728 14.950 2.4820 -0.4860 1.0699 + 1578TIP3 H260127 1.014 7.630 15.033 -0.6684 0.6446 -0.4112 + 1579TIP3 OH260128 9.531 8.554 12.096 -0.0823 -0.1679 -0.0560 + 1579TIP3 H160129 9.478 8.476 12.082 0.1873 -0.5292 0.8696 + 1579TIP3 H260130 9.489 8.599 12.169 -0.6941 0.9832 -1.0711 + 1580TIP3 OH260131 8.403 7.091 15.225 0.4373 0.5121 0.6736 + 1580TIP3 H160132 8.434 7.136 15.148 -1.7042 1.3281 0.2108 + 1580TIP3 H260133 8.367 7.008 15.192 -2.5251 1.7965 0.3408 + 1581TIP3 OH260134 0.844 8.650 11.679 -0.1264 -0.1863 0.0400 + 1581TIP3 H160135 0.759 8.608 11.678 -0.1840 -0.0730 -1.0865 + 1581TIP3 H260136 0.874 8.642 11.770 -0.6235 -1.6338 0.1022 + 1582TIP3 OH260137 0.242 0.866 15.015 0.8163 -0.3924 0.2778 + 1582TIP3 H160138 0.254 0.933 15.082 0.9966 0.5728 -0.6877 + 1582TIP3 H260139 0.312 0.803 15.032 0.1758 -0.7660 1.6666 + 1583TIP3 OH260140 3.768 7.159 16.028 -0.4589 -0.4302 -0.0077 + 1583TIP3 H160141 3.724 7.110 15.959 -0.2811 -0.8973 0.2057 + 1583TIP3 H260142 3.698 7.193 16.083 -0.5831 -0.4417 -0.1592 + 1584TIP3 OH260143 0.653 8.571 14.108 0.3629 0.4917 -0.0294 + 1584TIP3 H160144 0.713 8.540 14.040 0.4062 -1.5730 0.8750 + 1584TIP3 H260145 0.676 8.663 14.120 3.4759 -0.2241 0.3710 + 1585TIP3 OH260146 8.303 1.298 7.721 -0.2917 0.4614 0.6456 + 1585TIP3 H160147 8.364 1.252 7.780 -0.8001 -3.0950 -1.3124 + 1585TIP3 H260148 8.359 1.356 7.670 0.8825 0.0328 1.3884 + 1586TIP3 OH260149 0.105 0.930 13.568 -0.5569 -0.1694 -0.1931 + 1586TIP3 H160150 0.155 0.950 13.488 0.6408 -0.5989 0.4188 + 1586TIP3 H260151 0.132 0.996 13.631 -0.0156 -0.9719 0.4387 + 1587TIP3 OH260152 0.617 10.399 14.002 0.2686 -0.3972 0.1709 + 1587TIP3 H160153 0.526 10.428 14.010 0.0805 -1.2766 1.5186 + 1587TIP3 H260154 0.668 10.480 14.009 -0.3221 -0.1318 2.2047 + 1588TIP3 OH260155 10.781 5.101 9.272 -0.4698 0.0803 0.3601 + 1588TIP3 H160156 10.830 5.162 9.327 0.0818 -0.5694 0.6103 + 1588TIP3 H260157 10.741 5.156 9.205 1.6307 0.5460 -0.6164 + 1589TIP3 OH260158 5.154 8.086 7.989 -0.4844 -0.2369 -0.2041 + 1589TIP3 H160159 5.134 7.997 7.961 0.5940 -0.1373 -1.4176 + 1589TIP3 H260160 5.090 8.140 7.943 -0.2843 -0.2835 -0.5439 + 1590TIP3 OH260161 4.508 9.481 9.906 -0.6211 0.3639 0.2438 + 1590TIP3 H160162 4.510 9.522 9.993 -0.5517 0.9347 -0.0190 + 1590TIP3 H260163 4.492 9.554 9.846 1.5779 0.3419 -0.4493 + 1591TIP3 OH260164 10.792 8.270 13.461 0.3197 -0.1878 0.0991 + 1591TIP3 H160165 10.747 8.346 13.496 -0.9008 -0.3976 -0.9136 + 1591TIP3 H260166 10.785 8.279 13.366 -0.1328 -1.7130 -0.0469 + 1592TIP3 OH260167 3.807 1.647 15.356 0.4345 0.9483 -0.5322 + 1592TIP3 H160168 3.892 1.661 15.314 -0.3584 3.0185 -1.5865 + 1592TIP3 H260169 3.811 1.699 15.436 0.7201 -0.3223 0.3253 + 1593TIP3 OH260170 9.878 3.699 8.289 -0.0751 0.3294 0.1093 + 1593TIP3 H160171 9.859 3.663 8.376 0.2459 -0.9597 -0.3279 + 1593TIP3 H260172 9.974 3.701 8.285 -0.0917 0.7020 -0.0873 + 1594TIP3 OH260173 0.232 1.476 13.690 0.0619 0.0851 -0.7756 + 1594TIP3 H160174 0.183 1.547 13.731 0.2950 0.8893 -1.8468 + 1594TIP3 H260175 0.297 1.451 13.755 0.2753 1.1793 -0.5546 + 1595TIP3 OH260176 5.362 10.540 15.856 -0.5447 -0.5090 0.1779 + 1595TIP3 H160177 5.356 10.576 15.945 -1.3427 0.6477 -0.3214 + 1595TIP3 H260178 5.449 10.501 15.852 1.7098 3.8502 -0.1102 + 1596TIP3 OH260179 8.195 5.852 10.821 0.2097 0.4935 -0.1743 + 1596TIP3 H160180 8.263 5.916 10.802 0.5924 -0.1319 -0.9730 + 1596TIP3 H260181 8.116 5.904 10.837 0.0751 1.1269 -2.5764 + 1597TIP3 OH260182 8.456 9.819 11.745 0.1687 0.2357 0.5533 + 1597TIP3 H160183 8.519 9.759 11.704 -0.9792 -1.3197 0.9414 + 1597TIP3 H260184 8.498 9.905 11.741 1.2582 -0.3105 -1.4049 + 1598TIP3 OH260185 1.890 4.111 13.621 0.1815 0.0910 0.2098 + 1598TIP3 H160186 1.828 4.184 13.626 1.1440 0.8616 1.2768 + 1598TIP3 H260187 1.839 4.040 13.582 -1.4493 0.6238 1.2494 + 1599TIP3 OH260188 7.602 2.819 12.324 0.3534 -0.7257 0.0761 + 1599TIP3 H160189 7.635 2.908 12.330 -0.9524 -0.3113 1.7403 + 1599TIP3 H260190 7.510 2.825 12.349 0.6574 -2.7798 2.0281 + 1600TIP3 OH260191 11.425 1.337 12.200 0.6554 -0.1081 0.0144 + 1600TIP3 H160192 11.341 1.294 12.216 1.1453 -0.9208 0.4730 + 1600TIP3 H260193 11.402 1.419 12.156 -0.4194 0.0363 0.8091 + 1601TIP3 OH260194 1.702 9.263 8.419 0.1364 -0.6201 -0.5055 + 1601TIP3 H160195 1.723 9.328 8.486 1.0332 0.9763 -2.2239 + 1601TIP3 H260196 1.611 9.238 8.437 0.5053 -0.6123 1.5521 + 1602TIP3 OH260197 5.777 2.954 9.633 -0.0329 0.2083 -0.1774 + 1602TIP3 H160198 5.795 3.048 9.641 -0.1747 0.1601 0.8107 + 1602TIP3 H260199 5.682 2.948 9.629 -0.0006 0.1667 -1.3049 + 1603TIP3 OH260200 6.276 3.346 9.063 -0.3700 0.8006 0.4042 + 1603TIP3 H160201 6.321 3.299 8.993 -0.3952 2.5483 -0.8473 + 1603TIP3 H260202 6.202 3.389 9.020 -1.4945 0.3997 1.8702 + 1604TIP3 OH260203 9.269 6.139 11.080 0.1099 0.4357 -0.1957 + 1604TIP3 H160204 9.238 6.214 11.131 -0.1640 1.3970 -1.7203 + 1604TIP3 H260205 9.297 6.177 10.996 -0.2510 -1.2033 -1.0914 + 1605TIP3 OH260206 4.230 6.184 11.483 0.5563 0.5576 -0.1157 + 1605TIP3 H160207 4.204 6.155 11.395 -0.3613 -0.6727 0.5246 + 1605TIP3 H260208 4.147 6.199 11.528 0.9901 -0.0886 0.9364 + 1606TIP3 OH260209 0.077 7.998 9.842 -0.2292 0.3806 0.3165 + 1606TIP3 H160210 0.035 7.964 9.762 -1.5104 0.7334 0.8199 + 1606TIP3 H260211 0.009 8.047 9.886 0.6535 0.7382 1.3248 + 1607TIP3 OH260212 8.210 1.615 10.356 -0.2646 -0.1470 0.2088 + 1607TIP3 H160213 8.259 1.535 10.335 -0.2605 -0.0061 -0.3537 + 1607TIP3 H260214 8.126 1.583 10.389 -0.7311 -0.4146 -1.1335 + 1608TIP3 OH260215 10.795 2.958 11.478 -0.0512 -0.5493 0.1215 + 1608TIP3 H160216 10.712 2.911 11.487 0.4793 -1.6748 -0.6846 + 1608TIP3 H260217 10.804 2.975 11.384 1.1310 -1.4116 0.0511 + 1609TIP3 OH260218 2.650 4.792 11.918 -0.3745 -0.2102 0.3164 + 1609TIP3 H160219 2.607 4.729 11.860 1.3965 0.1928 -1.5685 + 1609TIP3 H260220 2.580 4.848 11.949 -1.3128 0.3739 -2.5426 + 1610TIP3 OH260221 10.142 3.886 11.472 0.2072 -0.6254 0.2361 + 1610TIP3 H160222 10.115 3.976 11.453 -0.0767 -0.8031 -0.2268 + 1610TIP3 H260223 10.213 3.869 11.410 -0.2226 -0.9598 -0.1702 + 1611TIP3 OH260224 7.891 1.238 11.046 0.2705 -0.4436 0.3150 + 1611TIP3 H160225 7.892 1.334 11.040 2.2120 -0.3292 1.4913 + 1611TIP3 H260226 7.978 1.212 11.017 -0.0268 -1.8122 0.6111 + 1612TIP3 OH260227 6.649 4.442 10.806 -0.3145 -0.0569 0.2542 + 1612TIP3 H160228 6.564 4.439 10.762 -0.1869 -1.4460 0.0728 + 1612TIP3 H260229 6.627 4.457 10.899 -0.6257 1.8892 -0.0885 + 1613TIP3 OH260230 0.220 7.504 13.169 -0.1741 0.4638 -0.3253 + 1613TIP3 H160231 0.243 7.499 13.262 1.8803 -1.4789 -0.8394 + 1613TIP3 H260232 0.241 7.593 13.143 1.0389 0.4874 0.6601 + 1614TIP3 OH260233 0.615 3.067 3.826 0.1210 0.0292 -0.2946 + 1614TIP3 H160234 0.687 3.005 3.839 0.6725 0.8062 0.4743 + 1614TIP3 H260235 0.565 3.063 3.908 0.2775 0.7416 -0.1618 + 1615TIP3 OH260236 2.230 4.229 13.028 0.5559 -0.0049 0.0971 + 1615TIP3 H160237 2.214 4.304 12.970 -0.1854 -0.9704 -0.9784 + 1615TIP3 H260238 2.302 4.258 13.084 1.7932 0.7108 -1.7692 + 1616TIP3 OH260239 2.508 10.354 14.073 -0.2034 -0.1227 -0.1965 + 1616TIP3 H160240 2.512 10.258 14.077 2.0909 -0.0514 0.4656 + 1616TIP3 H260241 2.441 10.378 14.137 0.1912 -1.2382 0.6661 + 1617TIP3 OH260242 3.093 4.050 14.021 -0.2321 0.2834 0.5328 + 1617TIP3 H160243 3.033 4.099 13.964 -1.4870 0.3461 1.8252 + 1617TIP3 H260244 3.106 3.967 13.977 -0.6456 0.5869 -0.1747 + 1618TIP3 OH260245 10.690 1.090 12.081 0.1002 0.0104 0.8645 + 1618TIP3 H160246 10.782 1.067 12.092 -0.1166 -0.4906 1.7602 + 1618TIP3 H260247 10.653 1.018 12.030 -0.4178 -1.3636 3.0444 + 1619TIP3 OH260248 11.517 10.817 13.310 0.1518 -0.3891 -0.1987 + 1619TIP3 H160249 11.481 10.735 13.344 -0.2028 -1.0096 -1.9274 + 1619TIP3 H260250 11.593 10.790 13.258 -0.4336 0.2575 -1.4462 + 1620TIP3 OH260251 1.429 7.787 9.532 -0.2213 -0.2164 -0.3682 + 1620TIP3 H160252 1.361 7.840 9.574 -2.3937 -2.5847 -0.6589 + 1620TIP3 H260253 1.469 7.739 9.605 -0.9190 -0.9970 -0.4835 + 1621TIP3 OH260254 10.747 2.390 11.920 0.1401 -0.2677 0.2529 + 1621TIP3 H160255 10.684 2.428 11.982 -0.7011 -0.4807 -0.4428 + 1621TIP3 H260256 10.775 2.308 11.961 0.6958 0.2875 1.0023 + 1622TIP3 OH260257 7.773 2.643 10.647 0.3425 0.1141 0.2526 + 1622TIP3 H160258 7.771 2.729 10.604 0.4051 -0.1989 -0.3976 + 1622TIP3 H260259 7.705 2.648 10.714 -0.1484 0.4372 -0.2556 + 1623TIP3 OH260260 6.679 7.346 12.470 0.2435 -0.1725 0.2247 + 1623TIP3 H160261 6.594 7.327 12.511 -0.8897 1.5477 -1.1499 + 1623TIP3 H260262 6.727 7.263 12.474 -1.2984 -1.0651 1.4788 + 1624TIP3 OH260263 2.714 2.962 13.939 -0.4097 -0.1865 0.3988 + 1624TIP3 H160264 2.648 3.019 13.899 0.9079 1.6988 0.8060 + 1624TIP3 H260265 2.753 2.914 13.866 1.2748 2.4747 -0.5685 + 1625TIP3 OH260266 7.065 6.523 10.369 -0.0615 0.2927 0.2717 + 1625TIP3 H160267 6.977 6.560 10.371 0.3361 1.3713 -0.5194 + 1625TIP3 H260268 7.119 6.589 10.413 0.1167 -1.1509 2.3359 + 1626TIP3 OH260269 7.059 5.190 9.792 -0.4586 0.0617 0.9621 + 1626TIP3 H160270 7.070 5.095 9.782 -0.1179 0.2107 -0.1301 + 1626TIP3 H260271 6.964 5.203 9.789 -0.4671 -0.1454 0.0422 + 1627TIP3 OH260272 7.246 8.560 12.726 0.8000 0.0407 -0.6318 + 1627TIP3 H160273 7.153 8.570 12.744 1.0918 -0.1784 1.2323 + 1627TIP3 H260274 7.252 8.477 12.678 -0.0643 0.7164 -1.9643 + 1628TIP3 OH260275 4.584 5.601 8.695 -0.0572 -0.2465 -0.5643 + 1628TIP3 H160276 4.576 5.506 8.703 0.7090 -0.1999 1.0679 + 1628TIP3 H260277 4.619 5.614 8.606 -2.1426 -1.3208 -1.6045 + 1629TIP3 OH260278 5.956 2.777 10.172 -0.5250 -0.0767 0.5674 + 1629TIP3 H160279 5.962 2.871 10.155 1.3839 -0.2979 -0.3055 + 1629TIP3 H260280 5.919 2.740 10.092 -0.2479 -0.1665 0.4782 + 1630TIP3 OH260281 7.933 11.477 17.008 0.5872 -0.2321 -0.1304 + 1630TIP3 H160282 7.914 11.446 16.920 1.3581 -0.2968 -0.2849 + 1630TIP3 H260283 7.894 11.565 17.011 -0.1851 -0.5643 -0.2381 + 1631TIP3 OH260284 1.145 9.145 14.064 0.2340 -0.0190 -0.4292 + 1631TIP3 H160285 1.164 9.238 14.071 -2.8803 0.7833 -1.3270 + 1631TIP3 H260286 1.192 9.118 13.985 1.9541 0.4715 0.3594 + 1632TIP3 OH260287 11.366 4.887 9.000 0.1184 0.2914 -0.2853 + 1632TIP3 H160288 11.376 4.810 8.944 0.9838 0.1162 0.0947 + 1632TIP3 H260289 11.452 4.898 9.041 -0.0204 1.4017 -0.2584 + 1633TIP3 OH260290 7.178 5.346 12.318 0.1910 -0.1562 -0.5155 + 1633TIP3 H160291 7.111 5.414 12.318 -0.2801 -0.5762 -2.0524 + 1633TIP3 H260292 7.247 5.379 12.376 -0.1734 1.4724 -0.9671 + 1634TIP3 OH260293 2.870 9.433 11.022 -0.1892 0.2111 0.3929 + 1634TIP3 H160294 2.956 9.453 10.986 -0.7137 1.1996 -0.3514 + 1634TIP3 H260295 2.882 9.438 11.117 0.4630 0.8030 0.2864 + 1635TIP3 OH260296 3.062 9.624 11.911 -0.3049 -0.2192 0.3415 + 1635TIP3 H160297 3.097 9.541 11.877 0.0030 -0.1212 0.4171 + 1635TIP3 H260298 3.005 9.598 11.984 -2.1280 -0.5579 -1.1172 + 1636TIP3 OH260299 10.320 4.860 12.858 -0.2652 -0.2809 -0.0715 + 1636TIP3 H160300 10.302 4.946 12.896 1.9968 -0.0900 0.7168 + 1636TIP3 H260301 10.295 4.797 12.927 -0.5824 -0.1848 -0.0977 + 1637TIP3 OH260302 3.371 2.456 13.731 0.6170 0.3767 -0.3130 + 1637TIP3 H160303 3.448 2.412 13.768 0.5600 0.6372 0.1215 + 1637TIP3 H260304 3.331 2.500 13.805 -0.4934 -0.5373 -0.3448 + 1638TIP3 OH260305 8.607 9.057 15.411 -0.2769 -0.6596 0.5751 + 1638TIP3 H160306 8.588 9.117 15.339 -0.5392 -2.1960 -0.6932 + 1638TIP3 H260307 8.568 8.974 15.384 0.9468 -1.6904 1.8065 + 1639TIP3 OH260308 2.285 7.317 13.208 -0.7177 -0.0416 -0.8912 + 1639TIP3 H160309 2.225 7.365 13.265 -0.9993 -0.6416 -0.6706 + 1639TIP3 H260310 2.241 7.233 13.191 0.3784 -0.8176 -0.0867 + 1640TIP3 OH260311 8.546 7.411 13.269 0.4023 -0.2880 0.3403 + 1640TIP3 H160312 8.592 7.334 13.302 -0.6225 -0.7897 0.6451 + 1640TIP3 H260313 8.613 7.461 13.224 0.9096 -1.8660 -0.7726 + 1641TIP3 OH260314 8.719 10.979 9.668 0.2946 0.1942 0.3541 + 1641TIP3 H160315 8.655 10.954 9.734 1.5565 0.9382 1.9371 + 1641TIP3 H260316 8.784 10.909 9.669 -0.6802 -0.8058 -1.5893 + 1642TIP3 OH260317 5.789 7.448 16.454 0.2356 0.3568 0.2029 + 1642TIP3 H160318 5.850 7.520 16.435 -1.5167 1.6978 -0.6564 + 1642TIP3 H260319 5.824 7.374 16.406 1.1280 1.1288 -0.3851 + 1643TIP3 OH260320 5.851 10.109 14.355 -0.2684 0.5034 0.4096 + 1643TIP3 H160321 5.872 10.047 14.425 -1.9973 2.6200 3.0109 + 1643TIP3 H260322 5.758 10.129 14.367 -0.3042 1.9419 -1.7077 + 1644TIP3 OH260323 8.560 11.117 15.291 -1.0065 -0.0564 0.1161 + 1644TIP3 H160324 8.632 11.059 15.317 -0.9074 0.2129 0.4480 + 1644TIP3 H260325 8.489 11.058 15.266 -0.9819 -0.3218 0.6611 + 1645TIP3 OH260326 10.682 10.750 10.414 -0.4783 0.3232 -0.2684 + 1645TIP3 H160327 10.713 10.714 10.497 0.9240 -1.0319 -1.3233 + 1645TIP3 H260328 10.609 10.807 10.438 -0.7275 -0.7856 1.7906 + 1646TIP3 OH260329 1.378 10.757 10.652 -0.3955 0.4887 0.6954 + 1646TIP3 H160330 1.303 10.720 10.606 1.2162 -0.3422 -1.3823 + 1646TIP3 H260331 1.365 10.730 10.743 -1.6355 -1.2956 0.0513 + 1647TIP3 OH260332 6.948 11.365 15.725 0.0067 0.3532 0.5518 + 1647TIP3 H160333 6.902 11.376 15.642 -0.0084 1.0661 0.6472 + 1647TIP3 H260334 6.894 11.412 15.788 0.0503 -0.1336 0.9565 + 1648TIP3 OH260335 4.781 8.769 14.764 -0.0275 1.0553 -0.0161 + 1648TIP3 H160336 4.802 8.699 14.827 1.0092 1.9165 0.6178 + 1648TIP3 H260337 4.725 8.726 14.699 0.3040 -0.2829 0.5451 + 1649TIP3 OH260338 4.263 11.209 8.774 0.4147 -0.0198 -0.5844 + 1649TIP3 H160339 4.175 11.197 8.808 -0.0861 0.4338 -1.6797 + 1649TIP3 H260340 4.318 11.153 8.829 -0.2988 0.8991 1.1609 + 1650TIP3 OH260341 10.682 6.174 7.659 -0.6947 -0.2039 0.3623 + 1650TIP3 H160342 10.742 6.150 7.730 -0.4234 -0.2874 0.1078 + 1650TIP3 H260343 10.727 6.145 7.580 0.0557 1.8781 -0.0418 + 1651TIP3 OH260344 4.994 11.560 9.177 0.2480 -0.1073 -0.4510 + 1651TIP3 H160345 5.018 11.642 9.221 1.7373 -0.6377 -0.2118 + 1651TIP3 H260346 5.077 11.526 9.144 -0.2195 -1.9182 0.1377 + 1652TIP3 OH260347 9.669 4.644 11.469 0.6381 -0.0839 0.0070 + 1652TIP3 H160348 9.723 4.590 11.412 -0.8191 -2.2652 0.5620 + 1652TIP3 H260349 9.593 4.667 11.415 0.4365 -0.0561 0.2953 + 1653TIP3 OH260350 0.833 8.978 7.777 -0.5061 -0.0978 0.2690 + 1653TIP3 H160351 0.765 9.043 7.759 -0.2659 -0.1677 -0.9543 + 1653TIP3 H260352 0.785 8.904 7.816 -0.9886 0.2267 0.3043 + 1654TIP3 OH260353 6.842 7.746 10.779 0.3661 -0.2218 0.4617 + 1654TIP3 H160354 6.901 7.677 10.810 0.2641 -0.9030 -0.7934 + 1654TIP3 H260355 6.781 7.701 10.721 0.7520 1.0316 -0.9715 + 1655TIP3 OH260356 4.377 3.355 15.577 -0.2703 -0.1885 0.1978 + 1655TIP3 H160357 4.458 3.379 15.620 -0.3809 0.3961 0.0924 + 1655TIP3 H260358 4.365 3.262 15.597 0.5657 -0.3527 -0.0217 + 1656TIP3 OH260359 4.530 1.273 8.691 0.1101 0.0782 -0.1480 + 1656TIP3 H160360 4.546 1.201 8.630 -0.0270 0.3192 -0.4669 + 1656TIP3 H260361 4.435 1.289 8.685 0.2040 0.5505 -0.3699 + 1657TIP3 OH260362 5.835 7.814 12.518 0.4173 -0.6053 0.0396 + 1657TIP3 H160363 5.815 7.840 12.609 1.3355 0.1304 0.0487 + 1657TIP3 H260364 5.877 7.729 12.526 1.5034 -0.0585 0.4250 + 1658TIP3 OH260365 10.208 1.546 11.874 -0.0150 0.1963 0.3682 + 1658TIP3 H160366 10.165 1.583 11.950 -2.0396 -1.0830 -0.0669 + 1658TIP3 H260367 10.204 1.615 11.808 -0.5241 0.4575 0.6651 + 1659TIP3 OH260368 1.042 2.015 15.525 -0.1139 -0.3486 -0.1619 + 1659TIP3 H160369 1.053 2.028 15.620 0.8813 1.2125 -0.4514 + 1659TIP3 H260370 1.063 2.100 15.487 -1.2428 -0.7425 -1.7560 + 1660TIP3 OH260371 3.928 6.550 10.054 -0.1580 -0.7621 -0.1484 + 1660TIP3 H160372 3.890 6.637 10.064 0.7167 -0.5315 1.6884 + 1660TIP3 H260373 3.898 6.520 9.969 -0.1236 1.5192 -1.0358 + 1661TIP3 OH260374 1.950 6.257 12.344 -0.2066 0.0728 -0.2646 + 1661TIP3 H160375 1.971 6.348 12.364 1.1693 -0.4248 0.6550 + 1661TIP3 H260376 1.980 6.245 12.254 -1.8457 0.9338 -0.9718 + 1662TIP3 OH260377 6.813 6.100 7.284 0.5163 -0.5072 0.2138 + 1662TIP3 H160378 6.843 6.088 7.194 2.2238 -1.1625 0.8165 + 1662TIP3 H260379 6.868 6.040 7.335 -0.1659 0.1142 1.7256 + 1663TIP3 OH260380 8.347 9.536 14.647 0.1337 -0.3119 -0.1133 + 1663TIP3 H160381 8.443 9.539 14.653 0.0405 0.5004 3.1730 + 1663TIP3 H260382 8.321 9.627 14.640 -0.4099 -0.4911 -0.4220 + 1664TIP3 OH260383 2.230 2.797 10.033 -0.2375 0.1634 -0.9002 + 1664TIP3 H160384 2.138 2.778 10.018 -0.6773 2.1755 -0.9322 + 1664TIP3 H260385 2.259 2.842 9.953 1.1590 -1.6210 -1.4626 + 1665TIP3 OH260386 5.537 3.330 14.797 0.2084 -0.7557 -0.1050 + 1665TIP3 H160387 5.588 3.314 14.877 0.9477 0.1805 -0.3765 + 1665TIP3 H260388 5.542 3.424 14.784 0.2240 -0.9169 -1.3344 + 1666TIP3 OH260389 4.760 6.115 12.219 -0.0486 -0.0865 0.5377 + 1666TIP3 H160390 4.747 6.021 12.208 -2.3823 0.2377 -0.1112 + 1666TIP3 H260391 4.837 6.123 12.275 -0.2974 -2.4194 1.3105 + 1667TIP3 OH260392 1.170 10.141 9.169 -0.1339 -0.4517 0.0248 + 1667TIP3 H160393 1.150 10.227 9.206 2.1700 0.9371 -1.6934 + 1667TIP3 H260394 1.136 10.145 9.080 0.4729 -1.1283 -0.2448 + 1668TIP3 OH260395 9.353 9.908 10.327 0.3318 0.4149 0.4389 + 1668TIP3 H160396 9.405 9.876 10.400 -0.2385 0.9638 1.1115 + 1668TIP3 H260397 9.397 9.988 10.298 0.4814 0.2717 0.2688 + 1669TIP3 OH260398 10.695 7.850 10.171 0.4074 0.2266 -0.2600 + 1669TIP3 H160399 10.608 7.841 10.209 0.5234 0.8121 0.1591 + 1669TIP3 H260400 10.719 7.761 10.145 -0.7996 0.2249 -1.4810 + 1670TIP3 OH260401 10.934 1.907 7.003 -0.1253 -0.1769 0.0084 + 1670TIP3 H160402 11.024 1.939 7.010 0.2228 -0.4402 -2.3470 + 1670TIP3 H260403 10.894 1.964 6.937 -1.7087 -0.0908 0.9884 + 1671TIP3 OH260404 0.614 5.134 14.890 0.0928 -0.2670 0.5533 + 1671TIP3 H160405 0.613 5.099 14.801 0.8557 -2.5919 1.3859 + 1671TIP3 H260406 0.548 5.082 14.937 -2.2376 2.6571 0.8411 + 1672TIP3 OH260407 11.119 11.426 14.078 -0.5285 0.1104 0.0786 + 1672TIP3 H160408 11.126 11.330 14.074 -2.7034 -0.1994 1.6719 + 1672TIP3 H260409 11.206 11.458 14.053 0.7454 -2.3136 1.0883 + 1673TIP3 OH260410 9.075 0.079 14.768 0.3877 0.2589 0.2828 + 1673TIP3 H160411 9.056 -0.010 14.740 0.2817 1.0212 -2.3302 + 1673TIP3 H260412 9.164 0.074 14.804 0.2103 -0.9588 0.6000 + 1674TIP3 OH260413 7.278 4.515 10.385 0.0309 -0.2607 0.5226 + 1674TIP3 H160414 7.282 4.428 10.426 -0.1857 -0.7715 -0.5307 + 1674TIP3 H260415 7.352 4.562 10.424 -0.5614 -0.5069 2.0027 + 1675TIP3 OH260416 10.322 7.842 14.283 0.2252 -0.0017 0.6676 + 1675TIP3 H160417 10.313 7.857 14.188 1.1163 0.0008 0.5742 + 1675TIP3 H260418 10.363 7.921 14.316 1.1169 -0.5247 0.8407 + 1676TIP3 OH260419 7.482 8.698 14.845 -0.1741 0.6345 -0.0442 + 1676TIP3 H160420 7.453 8.772 14.900 -3.7673 1.0893 -2.2479 + 1676TIP3 H260421 7.470 8.729 14.755 0.8371 -1.7228 -1.0623 + 1677TIP3 OH260422 7.289 10.541 9.049 -0.7029 -0.2674 -0.6121 + 1677TIP3 H160423 7.345 10.548 9.126 0.2362 0.4787 -1.3405 + 1677TIP3 H260424 7.236 10.620 9.050 -2.0717 -1.1432 0.2816 + 1678TIP3 OH260425 10.251 9.329 14.906 0.0919 -0.2313 0.1172 + 1678TIP3 H160426 10.183 9.266 14.880 -1.4529 0.4402 2.2838 + 1678TIP3 H260427 10.316 9.275 14.951 -0.5403 -0.4745 0.7536 + 1679TIP3 OH260428 4.554 4.470 9.585 0.0661 0.2721 -0.0848 + 1679TIP3 H160429 4.517 4.505 9.666 -0.9235 1.0168 -0.8309 + 1679TIP3 H260430 4.522 4.381 9.579 -0.3375 0.4082 0.0528 + 1680TIP3 OH260431 4.767 8.469 9.294 0.4909 -0.0410 0.2478 + 1680TIP3 H160432 4.705 8.398 9.278 0.2339 0.5616 -1.7598 + 1680TIP3 H260433 4.720 8.530 9.350 -0.6126 0.2138 -0.9141 + 1681TIP3 OH260434 3.800 5.651 9.434 -0.0945 0.2940 0.0396 + 1681TIP3 H160435 3.830 5.599 9.359 -0.6223 0.4400 -0.2785 + 1681TIP3 H260436 3.706 5.633 9.440 -0.0706 0.3590 0.6077 + 1682TIP3 OH260437 8.907 1.575 10.909 0.4810 -0.0759 0.2237 + 1682TIP3 H160438 8.985 1.523 10.928 -0.2060 -0.8946 0.9014 + 1682TIP3 H260439 8.882 1.612 10.994 -0.3122 -0.4596 0.1636 + 1683TIP3 OH260440 1.938 0.862 12.936 -0.4639 -0.3580 -0.0373 + 1683TIP3 H160441 1.876 0.934 12.948 0.2684 0.4199 -0.7994 + 1683TIP3 H260442 1.986 0.885 12.856 1.6194 -0.3120 1.1631 + 1684TIP3 OH260443 7.313 1.815 16.489 1.0231 -0.2290 -0.2358 + 1684TIP3 H160444 7.310 1.858 16.404 0.8447 -0.8336 -0.5391 + 1684TIP3 H260445 7.354 1.879 16.547 1.1813 0.1698 -0.7830 + 1685TIP3 OH260446 6.159 7.808 8.656 0.4615 -0.5512 -0.5135 + 1685TIP3 H160447 6.228 7.759 8.701 0.6366 -0.0888 -0.2701 + 1685TIP3 H260448 6.105 7.741 8.615 -0.9377 -1.1645 2.1103 + 1686TIP3 OH260449 9.635 10.392 14.932 -0.3931 0.3442 0.1546 + 1686TIP3 H160450 9.731 10.385 14.929 -0.4257 -0.7314 0.9096 + 1686TIP3 H260451 9.604 10.304 14.910 -1.2143 0.7157 -0.1882 + 1687TIP3 OH260452 5.733 4.613 12.059 -0.2641 -0.4086 0.3756 + 1687TIP3 H160453 5.695 4.641 12.142 -0.1947 -1.1181 0.6509 + 1687TIP3 H260454 5.825 4.598 12.078 -0.2613 -0.6325 0.1937 + 1688TIP3 OH260455 9.125 3.725 7.991 0.5794 0.2814 -0.4489 + 1688TIP3 H160456 9.197 3.783 7.968 1.0092 -0.5929 -1.4345 + 1688TIP3 H260457 9.071 3.721 7.911 -0.3789 0.6577 0.1645 + 1689TIP3 OH260458 2.535 5.556 12.632 -0.1397 -0.6370 0.4866 + 1689TIP3 H160459 2.463 5.616 12.652 1.2085 0.7545 1.4541 + 1689TIP3 H260460 2.570 5.587 12.549 0.8559 0.2913 1.2147 + 1690TIP3 OH260461 4.869 0.823 12.345 -0.0308 -0.0075 -0.0231 + 1690TIP3 H160462 4.950 0.788 12.383 0.4432 0.7238 -0.3103 + 1690TIP3 H260463 4.858 0.908 12.388 -0.9867 -0.3665 0.4487 + 1691TIP3 OH260464 4.621 5.163 13.642 0.2494 0.2717 -0.4139 + 1691TIP3 H160465 4.684 5.232 13.624 1.1296 -0.3830 0.0768 + 1691TIP3 H260466 4.674 5.087 13.664 -0.4274 0.9833 5.4837 + 1692TIP3 OH260467 2.268 3.318 11.104 0.1311 -0.5603 0.4208 + 1692TIP3 H160468 2.212 3.297 11.179 -1.7714 0.5732 -0.6264 + 1692TIP3 H260469 2.296 3.408 11.119 -0.7431 -0.1252 -0.5080 + 1693TIP3 OH260470 11.700 4.575 10.470 -0.0833 0.1491 -0.0066 + 1693TIP3 H160471 11.755 4.498 10.454 0.3836 0.6312 -0.8054 + 1693TIP3 H260472 11.623 4.561 10.416 1.0830 1.3445 -2.1113 + 1694TIP3 OH260473 1.659 3.362 9.264 0.0099 -0.4084 -0.3031 + 1694TIP3 H160474 1.752 3.371 9.243 0.1008 0.1650 0.3220 + 1694TIP3 H260475 1.623 3.311 9.191 0.4268 0.9897 -1.5233 + 1695TIP3 OH260476 4.245 3.045 12.384 -0.1245 0.4603 -0.6026 + 1695TIP3 H160477 4.314 3.091 12.432 -2.1175 1.9154 1.0012 + 1695TIP3 H260478 4.210 3.110 12.324 1.0279 -0.7970 -2.7824 + 1696TIP3 OH260479 9.658 1.512 12.879 -0.6581 -0.3862 0.2113 + 1696TIP3 H160480 9.629 1.581 12.819 0.5935 0.5597 0.6363 + 1696TIP3 H260481 9.601 1.521 12.955 -0.7467 -0.0540 0.1088 + 1697TIP3 OH260482 1.278 10.345 10.187 -0.3758 0.0009 -0.3374 + 1697TIP3 H160483 1.222 10.270 10.205 0.0544 -0.2783 -0.1376 + 1697TIP3 H260484 1.357 10.307 10.149 0.2013 0.2667 0.5603 + 1698TIP3 OH260485 4.921 9.530 10.384 -0.2763 -0.2760 -0.3895 + 1698TIP3 H160486 5.014 9.508 10.386 -0.5672 -1.5629 1.2353 + 1698TIP3 H260487 4.915 9.615 10.427 0.1208 -0.2228 -0.4337 + 1699TIP3 OH260488 6.354 4.188 12.252 0.2686 0.1521 0.1620 + 1699TIP3 H160489 6.322 4.270 12.213 0.9417 0.3857 0.0954 + 1699TIP3 H260490 6.333 4.197 12.345 2.1276 1.3131 0.5355 + 1700TIP3 OH260491 4.383 8.606 11.151 0.6974 -0.9757 0.1936 + 1700TIP3 H160492 4.322 8.612 11.225 -2.6002 -1.6496 -2.2121 + 1700TIP3 H260493 4.426 8.691 11.147 1.4140 -1.1021 3.0992 + 1701TIP3 OH260494 9.859 2.610 12.078 -0.0268 0.2036 0.0025 + 1701TIP3 H160495 9.770 2.643 12.064 0.2490 0.5926 -0.8768 + 1701TIP3 H260496 9.855 2.566 12.163 -1.5859 -1.5445 -0.9039 + 1702TIP3 OH260497 10.370 9.499 9.444 -0.1802 0.0449 -0.7919 + 1702TIP3 H160498 10.455 9.530 9.473 -0.1694 -1.8623 1.4599 + 1702TIP3 H260499 10.389 9.427 9.385 -0.2313 0.1160 -0.8963 + 1703TIP3 OH260500 3.843 9.668 11.977 -0.7201 0.4075 -0.6215 + 1703TIP3 H160501 3.848 9.763 11.983 -2.7057 0.5959 -1.3517 + 1703TIP3 H260502 3.859 9.649 11.884 -1.6674 0.1653 -0.7492 + 1704TIP3 OH260503 6.432 1.760 8.297 -0.0217 0.5240 -0.4309 + 1704TIP3 H160504 6.471 1.723 8.218 1.0807 -1.2478 0.8732 + 1704TIP3 H260505 6.338 1.743 8.289 -0.0417 1.1578 -1.7331 + 1705TIP3 OH260506 3.933 3.291 11.115 -0.2485 0.5251 -0.0787 + 1705TIP3 H160507 3.997 3.276 11.046 0.5848 -1.5585 1.0438 + 1705TIP3 H260508 3.984 3.331 11.186 -0.5330 0.2729 0.2692 + 1706TIP3 OH260509 9.586 1.561 11.241 0.8284 -0.1929 0.2876 + 1706TIP3 H160510 9.668 1.608 11.253 0.5037 0.2159 0.9341 + 1706TIP3 H260511 9.523 1.607 11.296 -0.4114 0.8990 -1.9259 + 1707TIP3 OH260512 2.554 6.768 9.241 -0.2289 0.0838 0.0339 + 1707TIP3 H160513 2.533 6.682 9.203 -3.8885 0.9141 -0.2635 + 1707TIP3 H260514 2.599 6.815 9.170 1.3619 -1.3846 0.0303 + 1708TIP3 OH260515 4.960 5.006 13.968 -0.4266 -0.4000 0.0192 + 1708TIP3 H160516 4.992 5.096 13.968 0.3702 -0.6216 -2.2841 + 1708TIP3 H260517 5.035 4.953 13.994 -0.5141 -0.5052 0.0638 + 1709TIP3 OH260518 7.903 5.976 12.381 -0.0355 0.1703 -0.0417 + 1709TIP3 H160519 7.850 5.896 12.375 -1.2227 0.9679 -0.4789 + 1709TIP3 H260520 7.887 6.009 12.469 0.9993 -0.4198 0.3848 + 1710TIP3 OH260521 3.280 11.481 16.423 -0.0001 -0.2609 -0.3735 + 1710TIP3 H160522 3.349 11.512 16.482 -0.6456 0.5106 -0.0148 + 1710TIP3 H260523 3.210 11.451 16.482 0.7435 -2.8635 -0.6721 + 1711TIP3 OH260524 1.649 2.345 12.849 -0.3093 -0.0043 0.7536 + 1711TIP3 H160525 1.732 2.363 12.893 0.0766 1.2717 -0.4291 + 1711TIP3 H260526 1.674 2.313 12.762 -1.0439 0.0542 0.5092 + 1712TIP3 OH260527 10.249 5.710 8.507 0.3134 0.6064 0.2422 + 1712TIP3 H160528 10.286 5.650 8.572 -1.6087 -0.0841 0.7505 + 1712TIP3 H260529 10.157 5.719 8.531 -0.6485 -0.1615 -2.6981 + 1713TIP3 OH260530 5.350 10.576 10.216 0.0697 -0.0966 0.1107 + 1713TIP3 H160531 5.386 10.655 10.257 -2.1018 1.5593 -0.9436 + 1713TIP3 H260532 5.365 10.589 10.122 -0.4890 -0.8438 -0.0913 + 1714TIP3 OH260533 8.905 3.494 9.505 -0.0431 0.3105 0.1743 + 1714TIP3 H160534 8.993 3.520 9.533 -0.4692 1.5672 0.4277 + 1714TIP3 H260535 8.918 3.415 9.454 1.4566 1.4365 -1.3005 + 1715TIP3 OH260536 8.305 0.699 11.407 1.0053 -0.5637 0.1938 + 1715TIP3 H160537 8.305 0.731 11.317 1.2449 1.3195 0.8276 + 1715TIP3 H260538 8.390 0.725 11.441 0.6878 -0.7527 1.1431 + 1716TIP3 OH260539 0.850 8.142 14.440 -0.2035 -0.6117 -0.0956 + 1716TIP3 H160540 0.909 8.217 14.448 0.2667 -1.0514 0.6622 + 1716TIP3 H260541 0.906 8.066 14.456 -0.3991 -1.2300 -2.0810 + 1717TIP3 OH260542 9.170 0.778 8.819 -0.6100 0.1683 0.1326 + 1717TIP3 H160543 9.101 0.831 8.860 -1.6203 0.3963 -1.7654 + 1717TIP3 H260544 9.206 0.834 8.751 -0.1847 -0.8136 -0.4696 + 1718TIP3 OH260545 4.494 11.174 9.581 0.0944 0.0107 -0.1208 + 1718TIP3 H160546 4.490 11.139 9.492 0.9795 0.5280 -0.3710 + 1718TIP3 H260547 4.543 11.108 9.631 0.8964 0.4208 -0.3626 + 1719TIP3 OH260548 10.505 4.789 13.944 0.0193 -0.0675 0.3562 + 1719TIP3 H160549 10.527 4.841 14.022 -0.1064 0.1154 0.2686 + 1719TIP3 H260550 10.450 4.718 13.978 -1.7210 1.1391 0.1524 + 1720TIP3 OH260551 3.275 9.949 12.906 0.0511 0.1644 -0.2523 + 1720TIP3 H160552 3.337 9.963 12.978 -0.8612 0.7607 0.4385 + 1720TIP3 H260553 3.272 10.032 12.860 1.7983 -0.6488 -1.9792 + 1721TIP3 OH260554 4.483 1.864 11.782 -0.5129 0.0936 -0.0572 + 1721TIP3 H160555 4.522 1.784 11.817 0.4359 0.7472 0.4422 + 1721TIP3 H260556 4.391 1.860 11.808 -0.5203 -0.8954 -0.1783 + 1722TIP3 OH260557 0.561 10.009 8.753 -0.5135 -0.1039 0.2853 + 1722TIP3 H160558 0.528 10.001 8.843 -0.2907 1.6462 0.5621 + 1722TIP3 H260559 0.483 10.031 8.702 -0.8294 -2.1024 -0.1703 + 1723TIP3 OH260560 10.238 4.378 12.602 0.1698 -0.4393 -0.0608 + 1723TIP3 H160561 10.161 4.329 12.631 1.2086 -2.1601 -0.0789 + 1723TIP3 H260562 10.276 4.413 12.683 0.5577 -1.4417 0.2121 + 1724TIP3 OH260563 8.463 0.553 8.443 0.5875 0.2953 -0.5252 + 1724TIP3 H160564 8.430 0.625 8.497 -0.8273 -1.1571 0.6456 + 1724TIP3 H260565 8.545 0.527 8.485 0.5039 0.4569 -0.2622 + 1725TIP3 OH260566 11.627 2.751 10.103 0.2676 -0.6519 -0.4806 + 1725TIP3 H160567 11.690 2.811 10.062 0.9902 -1.5894 -0.7856 + 1725TIP3 H260568 11.681 2.696 10.160 -0.6053 0.0292 1.0521 + 1726TIP3 OH260569 2.612 7.525 12.906 0.2564 0.1379 -0.2189 + 1726TIP3 H160570 2.659 7.606 12.928 1.2331 -0.9870 2.3230 + 1726TIP3 H260571 2.536 7.526 12.964 0.4235 -0.8783 0.0258 + 1727TIP3 OH260572 9.114 6.359 10.287 0.1362 -0.2494 -0.8328 + 1727TIP3 H160573 9.203 6.387 10.267 0.3060 0.0118 0.2327 + 1727TIP3 H260574 9.064 6.440 10.292 -0.3653 -0.4414 -2.2772 + 1728TIP3 OH260575 10.769 5.821 14.119 0.8251 0.1665 0.2809 + 1728TIP3 H160576 10.820 5.812 14.200 3.3436 3.8750 -0.6189 + 1728TIP3 H260577 10.834 5.825 14.050 -1.2090 -1.7608 -1.9315 + 1729TIP3 OH260578 1.469 9.292 8.700 -0.3508 -0.4405 0.0395 + 1729TIP3 H160579 1.410 9.232 8.744 1.0430 -1.1998 0.9482 + 1729TIP3 H260580 1.555 9.274 8.738 0.4120 0.9011 -0.9423 + 1730TIP3 OH260581 8.616 7.494 15.386 0.1212 0.6297 0.4670 + 1730TIP3 H160582 8.559 7.566 15.359 -0.0569 -0.0118 -0.9322 + 1730TIP3 H260583 8.559 7.418 15.390 0.9986 -0.2764 -2.0946 + 1731TIP3 OH260584 5.616 10.818 15.099 -0.4385 -0.2506 0.1827 + 1731TIP3 H160585 5.677 10.756 15.139 -1.7212 -0.9101 1.1865 + 1731TIP3 H260586 5.558 10.845 15.170 -1.9705 -0.4590 -0.9252 + 1732TIP3 OH260587 10.507 2.091 14.098 -0.4123 -0.4043 0.1930 + 1732TIP3 H160588 10.485 2.140 14.019 -0.9805 -0.3680 0.3672 + 1732TIP3 H260589 10.443 2.021 14.101 0.8630 -1.6437 -0.4682 + 1733TIP3 OH260590 10.974 11.046 15.695 0.1257 0.0861 0.1307 + 1733TIP3 H160591 11.007 11.129 15.662 0.0589 0.9248 2.0387 + 1733TIP3 H260592 10.989 11.050 15.790 0.8840 -2.4125 0.2064 + 1734TIP3 OH260593 8.001 4.299 10.169 0.2292 0.3546 -0.7743 + 1734TIP3 H160594 8.037 4.211 10.183 0.5230 0.5039 -0.5711 + 1734TIP3 H260595 8.061 4.340 10.107 0.2632 0.5130 -0.6399 + 1735TIP3 OH260596 2.003 4.316 12.806 -0.4652 -0.4752 -0.2714 + 1735TIP3 H160597 1.988 4.269 12.725 0.6620 0.2405 -0.9223 + 1735TIP3 H260598 1.916 4.342 12.836 -0.8720 -0.5928 -1.3359 + 1736TIP3 OH260599 5.863 2.342 8.888 0.6364 -0.8518 0.4578 + 1736TIP3 H160600 5.841 2.402 8.817 0.2671 -1.6585 -0.1296 + 1736TIP3 H260601 5.783 2.339 8.942 0.2501 -1.6569 -0.1366 + 1737TIP3 OH260602 2.084 5.906 13.937 0.0452 0.1865 -0.4553 + 1737TIP3 H160603 2.054 5.957 14.013 0.3066 1.5624 -1.2386 + 1737TIP3 H260604 2.094 5.971 13.868 -0.3095 -1.0671 -1.7180 + 1738TIP3 OH260605 6.848 0.986 9.018 0.2030 -0.4352 0.0672 + 1738TIP3 H160606 6.761 1.018 9.044 -0.3774 -0.5703 -1.6309 + 1738TIP3 H260607 6.887 0.956 9.100 -1.9104 -1.7161 0.6884 + 1739TIP3 OH260608 4.767 9.909 11.711 0.2740 0.1735 -0.8958 + 1739TIP3 H160609 4.836 9.952 11.660 0.8913 -0.4641 -0.6231 + 1739TIP3 H260610 4.758 9.962 11.790 1.8423 -0.7918 -0.0222 + 1740TIP3 OH260611 1.436 7.806 12.849 -0.1111 0.1198 -0.9221 + 1740TIP3 H160612 1.524 7.840 12.858 -0.2753 0.3667 -0.1373 + 1740TIP3 H260613 1.445 7.711 12.862 -0.1609 0.3187 0.9072 + 1741TIP3 OH260614 9.304 2.188 8.606 0.4353 -0.2366 0.0962 + 1741TIP3 H160615 9.345 2.258 8.658 -0.1217 1.2549 -1.3837 + 1741TIP3 H260616 9.372 2.162 8.544 0.6455 -1.0429 0.6551 + 1742TIP3 OH260617 5.784 8.418 7.621 0.4027 -0.1317 0.0902 + 1742TIP3 H160618 5.711 8.459 7.574 2.4964 0.6492 -2.7047 + 1742TIP3 H260619 5.808 8.343 7.568 1.7487 -0.2759 0.8597 + 1743TIP3 OH260620 4.171 8.686 14.957 -0.2999 0.9804 0.2208 + 1743TIP3 H160621 4.244 8.746 14.971 0.3645 0.1744 0.2690 + 1743TIP3 H260622 4.206 8.619 14.899 -0.9781 0.5269 0.3267 + 1744TIP3 OH260623 6.755 10.590 9.010 0.0023 -0.0918 -0.3980 + 1744TIP3 H160624 6.735 10.626 9.097 -2.3749 -1.0708 -0.4726 + 1744TIP3 H260625 6.732 10.660 8.949 0.3120 0.0896 -0.3075 + 1745TIP3 OH260626 1.427 11.126 8.217 0.0399 -0.3536 -0.0481 + 1745TIP3 H160627 1.377 11.124 8.299 1.2597 -0.7319 0.7054 + 1745TIP3 H260628 1.472 11.042 8.214 -0.3821 -0.5583 -1.3877 + 1746TIP3 OH260629 2.337 10.376 13.550 0.2393 -0.1309 -0.7514 + 1746TIP3 H160630 2.363 10.368 13.458 -1.5515 0.8364 -1.4111 + 1746TIP3 H260631 2.379 10.456 13.580 -0.7009 0.6128 -1.3506 + 1747TIP3 OH260632 5.076 10.165 13.497 0.0307 0.5710 -0.0217 + 1747TIP3 H160633 5.070 10.256 13.526 -0.3134 0.9125 -1.0959 + 1747TIP3 H260634 5.014 10.159 13.424 -0.2762 -0.6402 0.3109 + 1748TIP3 OH260635 1.886 10.010 13.953 0.1793 -0.2814 0.5540 + 1748TIP3 H160636 1.968 10.056 13.935 -0.5159 0.3673 -1.1876 + 1748TIP3 H260637 1.827 10.078 13.987 -0.4397 -0.1271 -0.7679 + 1749TIP3 OH260638 6.106 9.462 10.929 -0.0126 0.3553 -0.0036 + 1749TIP3 H160639 6.120 9.556 10.944 1.4044 0.1086 0.3732 + 1749TIP3 H260640 6.184 9.434 10.880 0.8705 -1.1141 2.0766 + 1750TIP3 OH260641 8.412 3.532 13.847 -0.3858 -0.4278 0.1303 + 1750TIP3 H160642 8.478 3.568 13.906 0.2450 -0.7869 -0.3415 + 1750TIP3 H260643 8.419 3.437 13.859 -1.1508 -0.4550 0.4240 + 1751TIP3 OH260644 6.730 0.160 11.749 -0.3914 -0.0125 0.3455 + 1751TIP3 H160645 6.783 0.238 11.757 -0.9666 0.6857 -1.7673 + 1751TIP3 H260646 6.730 0.141 11.655 -0.2583 -2.5743 0.7871 + 1752TIP3 OH260647 1.982 3.398 10.735 0.0133 0.0969 0.0402 + 1752TIP3 H160648 2.018 3.340 10.668 -0.6791 -0.4270 0.1094 + 1752TIP3 H260649 1.938 3.467 10.685 0.0815 0.0794 -0.0454 + 1753TIP3 OH260650 2.471 5.993 9.998 0.3866 -0.1667 0.5079 + 1753TIP3 H160651 2.560 5.958 9.994 -0.6557 -3.0042 -0.6211 + 1753TIP3 H260652 2.468 6.060 9.931 1.8129 0.4540 1.0150 + 1754TIP3 OH260653 1.867 3.749 8.814 0.5339 -0.0702 0.2207 + 1754TIP3 H160654 1.948 3.750 8.764 -0.4662 2.3463 -1.5439 + 1754TIP3 H260655 1.888 3.794 8.896 0.7515 1.7142 -0.7617 + 1755TIP3 OH260656 9.572 6.484 12.671 0.1005 -0.4066 0.3794 + 1755TIP3 H160657 9.564 6.549 12.601 0.5482 -0.4959 0.2373 + 1755TIP3 H260658 9.606 6.406 12.627 -0.4143 -0.7339 0.5527 + 1756TIP3 OH260659 10.912 1.975 10.078 0.2400 0.6404 -0.4003 + 1756TIP3 H160660 11.007 1.978 10.086 0.5762 -1.6676 -2.4855 + 1756TIP3 H260661 10.881 1.946 10.164 1.4022 1.2652 0.2544 + 1757TIP3 OH260662 9.059 8.480 8.811 0.1337 -0.1416 0.3377 + 1757TIP3 H160663 9.000 8.500 8.884 -0.5611 2.1566 -0.7614 + 1757TIP3 H260664 9.002 8.449 8.741 0.5319 -0.2717 0.0669 + 1758TIP3 OH260665 0.367 4.846 9.436 0.0409 0.3735 0.2682 + 1758TIP3 H160666 0.286 4.886 9.403 -1.3412 -0.5882 2.3337 + 1758TIP3 H260667 0.435 4.911 9.416 -1.6228 2.3493 0.6717 + 1759TIP3 OH260668 1.151 2.380 8.006 0.4906 0.3714 0.2030 + 1759TIP3 H160669 1.112 2.300 8.040 -2.8546 0.3294 -3.0459 + 1759TIP3 H260670 1.230 2.352 7.961 1.2432 -0.4934 1.9627 + 1760TIP3 OH260671 2.800 4.011 11.477 0.3441 -0.1102 -0.0012 + 1760TIP3 H160672 2.876 4.066 11.460 -1.9689 2.7201 -2.1712 + 1760TIP3 H260673 2.809 3.938 11.415 2.6079 -1.4358 1.7542 + 1761TIP3 OH260674 10.317 5.073 10.711 -0.5753 0.1336 -0.1551 + 1761TIP3 H160675 10.336 5.119 10.629 -0.8122 1.3020 0.4177 + 1761TIP3 H260676 10.398 5.082 10.762 -0.4811 -0.4572 -0.2000 + 1762TIP3 OH260677 8.987 7.019 15.567 -0.1851 -0.4620 0.4998 + 1762TIP3 H160678 9.003 6.929 15.539 -1.0614 -0.9230 1.4269 + 1762TIP3 H260679 8.899 7.017 15.605 -0.0083 0.6693 0.9991 + 1763TIP3 OH260680 9.003 5.954 11.893 0.3357 0.0519 -0.2567 + 1763TIP3 H160681 9.029 5.863 11.878 -0.1216 -0.1108 -0.0825 + 1763TIP3 H260682 8.909 5.949 11.911 0.3672 0.5287 0.0368 + 1764TIP3 OH260683 3.233 5.450 12.072 -0.6696 0.3503 -0.3455 + 1764TIP3 H160684 3.290 5.413 12.004 0.2688 2.7514 -0.9789 + 1764TIP3 H260685 3.161 5.387 12.080 0.4971 -1.2680 -1.7126 + 1765TIP3 OH260686 9.121 1.929 15.540 -0.4759 0.1229 0.3864 + 1765TIP3 H160687 9.072 1.988 15.483 1.1994 -0.5781 -1.9382 + 1765TIP3 H260688 9.170 1.987 15.599 -0.9885 0.9503 0.0138 + 1766TIP3 OH260689 7.060 8.970 13.184 -0.3267 -0.5522 0.3904 + 1766TIP3 H160690 7.035 8.979 13.276 -0.5611 2.3876 0.1328 + 1766TIP3 H260691 7.153 8.993 13.183 0.0593 -2.0499 0.0596 + 1767TIP3 OH260692 10.473 0.265 12.062 -0.9435 -0.3398 -0.7249 + 1767TIP3 H160693 10.448 0.186 12.109 -0.8498 -1.0265 -1.7932 + 1767TIP3 H260694 10.558 0.289 12.097 -0.7622 -0.9864 -0.7111 + 1768TIP3 OH260695 4.894 5.561 14.227 -0.3583 0.2399 -0.1054 + 1768TIP3 H160696 4.956 5.606 14.169 1.3680 -0.9740 0.7391 + 1768TIP3 H260697 4.881 5.475 14.187 -0.1247 -0.1496 0.6362 + 1769TIP3 OH260698 2.723 9.433 13.238 0.5676 -0.0169 -0.5517 + 1769TIP3 H160699 2.662 9.506 13.236 -0.3235 -0.7522 -1.1721 + 1769TIP3 H260700 2.783 9.449 13.164 1.2397 0.7829 0.1516 + 1770TIP3 OH260701 3.947 2.061 11.401 0.0320 0.4526 0.7969 + 1770TIP3 H160702 4.022 2.022 11.446 0.4052 -0.9433 -0.8971 + 1770TIP3 H260703 3.872 2.008 11.429 -0.0597 0.8231 1.2572 + 1771TIP3 OH260704 4.946 8.600 10.105 0.5435 -0.3818 0.0752 + 1771TIP3 H160705 4.923 8.669 10.167 -1.3267 0.6956 -1.6933 + 1771TIP3 H260706 5.033 8.625 10.072 1.8579 -1.2964 2.5545 + 1772TIP3 OH260707 9.012 7.785 15.139 -0.4812 0.5546 0.5064 + 1772TIP3 H160708 8.995 7.801 15.047 0.7914 0.3232 0.2094 + 1772TIP3 H260709 9.056 7.700 15.141 2.0781 1.7845 0.9904 + 1773TIP3 OH260710 4.149 0.403 16.748 0.1409 0.2124 0.5931 + 1773TIP3 H160711 4.172 0.358 16.830 -1.1535 -1.2384 0.2105 + 1773TIP3 H260712 4.059 0.431 16.762 -0.7125 -1.5887 -0.9283 + 1774TIP3 OH260713 10.123 8.217 15.099 -0.2503 0.1908 0.5269 + 1774TIP3 H160714 10.029 8.221 15.083 -0.3841 0.3652 1.3325 + 1774TIP3 H260715 10.162 8.243 15.016 -0.9049 -0.2675 0.0680 + 1775TIP3 OH260716 5.209 2.718 8.167 0.0306 -0.2952 -0.3595 + 1775TIP3 H160717 5.281 2.747 8.223 -0.4161 -1.5465 0.9289 + 1775TIP3 H260718 5.132 2.763 8.202 -0.3757 -1.6481 0.5689 + 1776TIP3 OH260719 4.627 2.032 8.919 0.6281 0.1430 -0.3281 + 1776TIP3 H160720 4.601 2.113 8.962 1.2158 0.4160 -0.4806 + 1776TIP3 H260721 4.547 2.000 8.876 0.5437 0.9632 -0.7888 + 1777TIP3 OH260722 5.949 9.056 9.627 0.9175 -0.2024 0.1303 + 1777TIP3 H160723 5.869 9.095 9.663 0.1550 -1.5150 -0.0441 + 1777TIP3 H260724 5.976 8.993 9.694 0.7769 -1.0352 -0.5703 + 1778TIP3 OH260725 2.213 3.819 12.642 -0.4507 0.1848 -0.5147 + 1778TIP3 H160726 2.266 3.760 12.588 -1.6446 -0.1753 -1.3177 + 1778TIP3 H260727 2.129 3.824 12.597 -1.2079 0.5315 0.9017 + 1779TIP3 OH260728 9.662 5.069 13.234 0.2497 0.0445 0.1493 + 1779TIP3 H160729 9.683 4.997 13.295 -2.0344 -1.0994 -0.3056 + 1779TIP3 H260730 9.640 5.143 13.291 -0.6484 -0.6381 0.7183 + 1780TIP3 OH260731 2.484 5.820 9.673 0.0744 0.8562 0.3512 + 1780TIP3 H160732 2.420 5.786 9.735 0.2597 -0.4499 -0.1448 + 1780TIP3 H260733 2.527 5.891 9.720 -0.5632 0.6373 1.3034 + 1781TIP3 OH260734 0.337 8.319 7.555 -0.1103 0.0763 -0.2490 + 1781TIP3 H160735 0.378 8.404 7.564 -0.7401 0.3710 -0.0820 + 1781TIP3 H260736 0.249 8.338 7.521 -1.0256 -0.3149 1.7272 + 1782TIP3 OH260737 10.739 7.545 10.678 -0.0304 -0.6111 0.0688 + 1782TIP3 H160738 10.768 7.568 10.766 -0.4704 -0.8704 0.2823 + 1782TIP3 H260739 10.713 7.629 10.639 1.0163 -0.3675 -0.1376 + 1783TIP3 OH260740 0.307 8.286 11.467 -0.0261 -0.3445 0.2846 + 1783TIP3 H160741 0.290 8.295 11.561 -0.8182 -0.0946 0.1238 + 1783TIP3 H260742 0.400 8.262 11.462 0.1460 0.1022 1.1024 + 1784TIP3 OH260743 4.563 2.749 12.469 -0.1955 -0.9067 -0.0964 + 1784TIP3 H160744 4.501 2.675 12.472 -1.2226 -0.0453 1.9112 + 1784TIP3 H260745 4.623 2.732 12.541 0.4552 -0.4943 -0.5334 + 1785TIP3 OH260746 7.644 7.200 9.119 0.0520 -0.7361 -0.1526 + 1785TIP3 H160747 7.600 7.189 9.203 -1.8484 0.5201 -0.9009 + 1785TIP3 H260748 7.608 7.130 9.064 -0.7919 0.0907 -0.6749 + 1786TIP3 OH260749 10.315 6.440 12.651 -0.1009 -0.5967 -0.2933 + 1786TIP3 H160750 10.290 6.462 12.561 0.0131 -0.3427 -0.2643 + 1786TIP3 H260751 10.234 6.452 12.702 -0.3845 -1.5589 -0.4926 + 1787TIP3 OH260752 11.465 8.681 10.309 0.5907 0.6020 -0.3648 + 1787TIP3 H160753 11.404 8.687 10.235 -1.1552 -0.0158 0.9411 + 1787TIP3 H260754 11.483 8.588 10.318 -0.7429 0.4422 1.1045 + 1788TIP3 OH260755 10.502 0.559 15.080 0.1519 -0.0070 -0.5819 + 1788TIP3 H160756 10.593 0.589 15.084 0.4030 -0.7170 -0.7729 + 1788TIP3 H260757 10.480 0.560 14.987 -0.6809 1.9730 -0.4235 + 1789TIP3 OH260758 1.989 0.719 11.511 0.7714 0.1412 -0.0036 + 1789TIP3 H160759 2.069 0.708 11.461 0.7789 -1.0842 0.2396 + 1789TIP3 H260760 2.010 0.687 11.599 0.5108 1.4516 0.5725 + 1790TIP3 OH260761 10.838 3.534 11.221 0.2615 -0.1497 -0.3625 + 1790TIP3 H160762 10.772 3.481 11.266 0.9985 -1.1761 -0.4561 + 1790TIP3 H260763 10.819 3.624 11.249 -0.3080 -0.5840 0.7109 + 1791TIP3 OH260764 7.008 8.696 8.942 0.2080 0.3669 0.2259 + 1791TIP3 H160765 7.036 8.604 8.939 2.4009 0.9827 -0.9129 + 1791TIP3 H260766 6.961 8.705 9.025 -2.8887 -2.4576 -1.0310 + 1792TIP3 OH260767 7.473 3.880 10.973 -0.1574 0.1097 -0.1312 + 1792TIP3 H160768 7.440 3.792 10.992 -0.2954 -0.2394 -1.8569 + 1792TIP3 H260769 7.479 3.922 11.059 1.4031 -2.0968 0.9650 + 1793TIP3 OH260770 10.290 7.118 7.082 -0.5793 -0.1167 -0.2274 + 1793TIP3 H160771 10.357 7.062 7.122 -2.0290 -1.3823 0.4978 + 1793TIP3 H260772 10.246 7.062 7.018 -1.3302 0.5274 -0.2992 + 1794TIP3 OH260773 4.255 2.225 10.832 0.1811 -0.3586 -0.2889 + 1794TIP3 H160774 4.270 2.221 10.737 1.2826 0.0927 -0.1373 + 1794TIP3 H260775 4.178 2.168 10.845 -0.6739 0.4309 -1.5813 + 1795TIP3 OH260776 9.718 10.246 9.087 -0.7804 0.1628 0.2127 + 1795TIP3 H160777 9.745 10.255 8.996 -0.7796 2.1767 0.3730 + 1795TIP3 H260778 9.785 10.293 9.137 -1.1347 -0.3446 1.1989 + 1796TIP3 OH260779 1.109 7.267 13.653 0.3298 0.3195 0.1090 + 1796TIP3 H160780 1.203 7.281 13.642 0.1460 0.6124 -1.3604 + 1796TIP3 H260781 1.069 7.331 13.595 -0.6851 -1.8471 -1.7470 + 1797TIP3 OH260782 7.839 7.281 11.838 0.3084 0.0940 -0.1062 + 1797TIP3 H160783 7.802 7.354 11.887 1.3009 0.5843 -0.0612 + 1797TIP3 H260784 7.786 7.277 11.758 -1.2361 -0.6385 0.9287 + 1798TIP3 OH260785 3.950 6.215 11.049 0.4958 0.0957 -0.0851 + 1798TIP3 H160786 3.867 6.218 11.097 0.7434 0.7003 0.3191 + 1798TIP3 H260787 3.975 6.306 11.039 0.0546 0.0274 -2.1020 + 1799TIP3 OH260788 6.717 10.764 14.938 -1.0926 0.0737 0.2105 + 1799TIP3 H160789 6.639 10.801 14.897 -0.4075 0.0822 -1.1326 + 1799TIP3 H260790 6.766 10.840 14.970 -1.1577 0.1277 0.1815 + 1800TIP3 OH260791 6.053 4.443 9.068 0.4031 0.6686 0.4393 + 1800TIP3 H160792 6.129 4.474 9.019 0.4967 0.0107 0.1544 + 1800TIP3 H260793 6.028 4.361 9.025 -0.1690 0.6278 0.8310 + 1801TIP3 OH260794 10.890 4.955 14.331 0.0737 -0.1364 -0.4857 + 1801TIP3 H160795 10.799 4.941 14.358 0.2835 -1.4413 -0.3743 + 1801TIP3 H260796 10.885 4.980 14.239 -0.5220 2.2312 0.1158 + 1802TIP3 OH260797 4.769 4.535 13.003 -0.4533 0.3538 -0.3449 + 1802TIP3 H160798 4.787 4.625 12.977 0.0988 0.5014 0.4897 + 1802TIP3 H260799 4.839 4.514 13.065 -0.5795 -0.6489 -0.5372 + 1803TIP3 OH260800 7.581 4.994 8.397 0.2638 -0.6713 0.2201 + 1803TIP3 H160801 7.499 5.034 8.426 0.7702 0.1795 0.5058 + 1803TIP3 H260802 7.628 5.065 8.353 0.1300 -1.5725 -1.4506 + 1804TIP3 OH260803 10.297 6.523 8.862 -0.2294 0.0245 -0.5211 + 1804TIP3 H160804 10.321 6.448 8.808 -2.0853 -1.0657 0.0883 + 1804TIP3 H260805 10.201 6.522 8.865 -0.2955 2.1954 -0.1554 + 1805TIP3 OH260806 3.138 5.150 14.161 0.7324 -0.4044 -0.3711 + 1805TIP3 H160807 3.065 5.182 14.214 0.1563 0.2955 -1.5430 + 1805TIP3 H260808 3.173 5.076 14.210 0.5856 0.5612 1.2549 + 1806TIP3 OH260809 9.420 3.559 14.039 -0.2012 -0.3762 -0.0628 + 1806TIP3 H160810 9.342 3.572 13.984 -1.3341 -1.2126 1.2889 + 1806TIP3 H260811 9.389 3.569 14.128 1.1442 -1.3006 0.5411 + 1807TIP3 OH260812 10.220 2.036 13.470 -0.2105 -0.0908 0.8180 + 1807TIP3 H160813 10.209 2.021 13.376 0.6709 2.9461 0.1199 + 1807TIP3 H260814 10.313 2.025 13.486 -0.0168 1.4348 0.8630 + 1808TIP3 OH260815 9.491 5.632 9.052 0.3472 -0.5888 -0.3224 + 1808TIP3 H160816 9.528 5.603 9.135 2.5568 -1.2166 -1.4202 + 1808TIP3 H260817 9.424 5.696 9.075 0.9420 -0.7063 1.9050 + 1809TIP3 OH260818 3.590 3.966 12.453 0.8784 -0.0928 0.2061 + 1809TIP3 H160819 3.647 4.042 12.449 -0.3486 0.8558 -3.6306 + 1809TIP3 H260820 3.506 4.000 12.485 0.8337 -0.2261 0.2317 + 1810TIP3 OH260821 1.636 4.853 10.992 -0.3136 -0.4888 -0.6727 + 1810TIP3 H160822 1.635 4.938 10.948 0.7916 -1.3100 -2.3449 + 1810TIP3 H260823 1.637 4.875 11.085 1.1837 1.3522 -1.0672 + 1811TIP3 OH260824 5.089 10.351 15.248 0.0890 -0.0939 -0.1299 + 1811TIP3 H160825 5.025 10.316 15.186 -1.1559 0.8339 0.5697 + 1811TIP3 H260826 5.132 10.422 15.201 2.3770 -2.2279 -1.4320 + 1812TIP3 OH260827 2.117 7.748 9.270 0.3674 -0.3301 0.6964 + 1812TIP3 H160828 2.138 7.657 9.289 -0.0788 -0.8544 -1.1511 + 1812TIP3 H260829 2.024 7.746 9.246 0.7895 0.3042 -1.0865 + 1813TIP3 OH260830 5.126 2.929 12.724 -0.1112 0.3407 0.3517 + 1813TIP3 H160831 5.174 3.009 12.748 -0.3233 0.7489 -0.5619 + 1813TIP3 H260832 5.173 2.859 12.770 2.4108 0.4890 -1.7093 + 1814TIP3 OH260833 4.704 3.311 15.591 0.3492 0.2601 0.4404 + 1814TIP3 H160834 4.674 3.220 15.596 0.3555 0.2486 0.2815 + 1814TIP3 H260835 4.699 3.332 15.498 -1.3531 0.9947 0.6623 + 1815TIP3 OH260836 5.161 9.960 11.920 -0.1599 -0.1469 0.5441 + 1815TIP3 H160837 5.160 10.050 11.952 1.7878 -0.0625 0.4728 + 1815TIP3 H260838 5.187 9.967 11.828 1.2738 -0.8417 0.8753 + 1816TIP3 OH260839 7.016 10.365 14.015 0.4069 0.2233 -0.0339 + 1816TIP3 H160840 6.986 10.302 13.950 0.1788 -1.0859 1.2855 + 1816TIP3 H260841 7.045 10.441 13.964 1.3732 -1.2197 -1.7122 + 1817TIP3 OH260842 11.190 2.716 16.032 -0.0453 -0.1209 0.6341 + 1817TIP3 H160843 11.134 2.665 16.091 0.0799 -1.5064 -0.3747 + 1817TIP3 H260844 11.177 2.675 15.946 3.2469 -1.1798 0.5123 + 1818TIP3 OH260845 1.423 6.844 14.128 -0.8101 0.2867 0.1783 + 1818TIP3 H160846 1.502 6.881 14.090 -1.3375 0.0416 -1.1949 + 1818TIP3 H260847 1.443 6.836 14.222 0.3450 1.3300 0.0413 + 1819TIP3 OH260848 10.112 0.446 12.944 1.0451 -0.0752 0.5394 + 1819TIP3 H160849 10.074 0.522 12.900 0.9720 -0.1858 0.4110 + 1819TIP3 H260850 10.167 0.483 13.013 0.7068 0.0838 0.7223 + 1820TIP3 OH260851 10.248 1.307 15.323 -0.1404 -0.0166 0.2913 + 1820TIP3 H160852 10.312 1.311 15.394 2.5756 1.0019 -2.0321 + 1820TIP3 H260853 10.243 1.214 15.300 2.0982 0.0598 -0.7306 + 1821TIP3 OH260854 6.578 6.467 13.541 0.6277 -0.1311 0.0822 + 1821TIP3 H160855 6.627 6.460 13.460 -0.6298 1.1507 -0.8343 + 1821TIP3 H260856 6.628 6.529 13.594 -0.7422 2.4832 -1.5045 + 1822TIP3 OH260857 8.508 6.895 9.443 0.0960 0.4159 0.4657 + 1822TIP3 H160858 8.503 6.899 9.538 -1.3879 0.3073 0.4151 + 1822TIP3 H260859 8.530 6.984 9.416 1.8530 0.1682 0.9399 + 1823TIP3 OH260860 1.103 5.287 11.797 -0.2607 0.3513 -0.3988 + 1823TIP3 H160861 1.196 5.308 11.794 -0.1127 0.1796 1.5272 + 1823TIP3 H260862 1.096 5.201 11.754 0.2205 1.0164 -1.8504 + 1824TIP3 OH260863 1.339 7.259 13.172 -0.1438 0.6502 -0.3739 + 1824TIP3 H160864 1.358 7.202 13.247 0.7692 0.3087 -0.8559 + 1824TIP3 H260865 1.332 7.200 13.097 -0.4715 1.0485 -0.6675 + 1825TIP3 OH260866 10.078 7.680 7.915 0.1538 -0.0015 -0.0794 + 1825TIP3 H160867 10.120 7.618 7.856 1.7629 0.2186 0.7741 + 1825TIP3 H260868 10.025 7.735 7.858 2.2273 0.6843 -1.4662 + 1826TIP3 OH260869 8.903 1.744 10.701 -0.0305 -0.3909 -0.0163 + 1826TIP3 H160870 8.970 1.812 10.712 1.8789 -2.1494 -0.1017 + 1826TIP3 H260871 8.908 1.693 10.782 -1.5525 -0.3773 0.1137 + 1827TIP3 OH260872 3.043 7.037 12.976 0.1519 -0.2354 0.5195 + 1827TIP3 H160873 3.126 7.047 12.929 -1.3260 1.1592 -2.0277 + 1827TIP3 H260874 3.049 7.097 13.049 0.5363 1.7523 -1.0562 + 1828TIP3 OH260875 4.983 2.678 14.976 0.2642 -0.3644 -0.2757 + 1828TIP3 H160876 4.901 2.727 14.971 0.9024 0.6614 -1.2616 + 1828TIP3 H260877 5.049 2.744 14.999 0.8945 -1.0833 0.0283 + 1829TIP3 OH260878 6.800 3.408 11.170 -0.1591 0.5629 -0.1147 + 1829TIP3 H160879 6.871 3.438 11.227 -0.8521 -0.0271 1.1015 + 1829TIP3 H260880 6.720 3.428 11.219 -0.7219 -1.3750 -0.1581 + 1830TIP3 OH260881 6.173 11.304 10.213 0.3393 0.1629 -0.2806 + 1830TIP3 H160882 6.183 11.324 10.120 -2.0266 -1.5071 -1.0074 + 1830TIP3 H260883 6.217 11.219 10.223 2.4784 1.3057 0.7048 + 1831TIP3 OH260884 7.990 7.463 12.667 -0.7737 0.0586 -0.2979 + 1831TIP3 H160885 7.972 7.537 12.726 0.2856 -1.1152 1.6074 + 1831TIP3 H260886 8.045 7.405 12.719 -1.8883 -2.2670 -1.6040 + 1832TIP3 OH260887 7.612 8.310 11.478 -0.3911 -0.4048 0.6245 + 1832TIP3 H160888 7.551 8.358 11.533 -0.0121 -1.2100 1.7719 + 1832TIP3 H260889 7.637 8.233 11.529 0.7669 -0.6459 -0.2425 + 1833TIP3 OH260890 0.014 8.126 9.396 -0.3613 -0.0099 -0.6899 + 1833TIP3 H160891 0.054 8.045 9.426 -3.5093 -2.1841 -1.9043 + 1833TIP3 H260892 0.058 8.145 9.313 -0.8969 -1.6076 -1.3718 + 1834TIP3 OH260893 6.892 11.067 14.243 -0.3766 0.1500 -0.4553 + 1834TIP3 H160894 6.933 11.153 14.249 -0.1974 0.0481 -0.2333 + 1834TIP3 H260895 6.909 11.040 14.152 0.1311 0.0654 -0.3363 + 1835TIP3 OH260896 0.894 0.725 10.577 0.4773 -0.0008 0.0348 + 1835TIP3 H160897 0.925 0.814 10.558 -1.2979 0.5794 -0.2994 + 1835TIP3 H260898 0.815 0.737 10.629 0.0576 -1.3816 -0.2326 + 1836TIP3 OH260899 9.845 10.611 8.977 0.3462 -0.0919 -0.3089 + 1836TIP3 H160900 9.794 10.657 9.044 0.7288 0.2999 -0.2865 + 1836TIP3 H260901 9.792 10.621 8.897 0.7152 0.9210 -0.4417 + 1837TIP3 OH260902 5.294 9.734 14.220 0.5380 0.1379 -0.4244 + 1837TIP3 H160903 5.283 9.828 14.204 -0.7556 -0.1694 -1.5025 + 1837TIP3 H260904 5.215 9.694 14.184 0.3723 -1.2338 1.3576 + 1838TIP3 OH260905 3.202 5.439 7.193 0.5948 0.5638 -0.1826 + 1838TIP3 H160906 3.257 5.367 7.162 -0.9416 -0.4057 -0.8225 + 1838TIP3 H260907 3.193 5.422 7.287 1.3764 0.7365 -0.0727 + 1839TIP3 OH260908 6.860 11.412 8.397 -0.1152 0.5793 -0.3705 + 1839TIP3 H160909 6.870 11.419 8.302 0.4963 0.4598 -0.3202 + 1839TIP3 H260910 6.799 11.483 8.420 1.0708 1.7325 -0.6440 + 1840TIP3 OH260911 6.380 7.788 14.134 -0.2519 -0.5026 -0.0083 + 1840TIP3 H160912 6.447 7.728 14.102 0.4930 -0.6286 1.6834 + 1840TIP3 H260913 6.321 7.733 14.186 -2.2311 -0.5579 -2.1224 + 1841TIP3 OH260914 6.646 8.416 14.862 0.3219 0.2613 -0.0735 + 1841TIP3 H160915 6.697 8.433 14.941 1.2284 0.1757 -0.6270 + 1841TIP3 H260916 6.577 8.483 14.863 -0.7055 -0.7411 1.6148 + 1842TIP3 OH260917 3.032 5.985 10.031 0.3595 -0.0761 -0.6432 + 1842TIP3 H160918 3.025 6.079 10.018 -1.2732 0.2252 1.8586 + 1842TIP3 H260919 3.095 5.974 10.102 1.8723 -1.0345 -2.0628 + 1843TIP3 OH260920 10.111 3.050 8.297 -0.2369 0.0587 0.4954 + 1843TIP3 H160921 10.116 3.133 8.248 -2.3288 -0.1086 -0.1241 + 1843TIP3 H260922 10.139 3.072 8.385 -1.0349 1.5284 0.4175 + 1844TIP3 OH260923 0.436 8.472 12.897 -0.4712 0.0554 0.2246 + 1844TIP3 H160924 0.458 8.408 12.964 0.1775 -0.0067 -0.0471 + 1844TIP3 H260925 0.428 8.421 12.817 3.2518 0.6351 -0.6924 + 1845TIP3 OH260926 10.867 3.403 11.775 0.0874 -0.4539 -0.1535 + 1845TIP3 H160927 10.785 3.370 11.739 -0.3139 -2.1146 2.0881 + 1845TIP3 H260928 10.923 3.325 11.781 0.5672 -0.0249 1.5270 + 1846TIP3 OH260929 0.340 1.201 10.738 -0.0552 -0.2500 -0.1442 + 1846TIP3 H160930 0.271 1.135 10.725 0.2772 -1.1097 2.0068 + 1846TIP3 H260931 0.292 1.283 10.748 -0.4948 -0.1435 -2.5522 + 1847TIP3 OH260932 2.324 10.217 9.165 -0.1021 0.3783 -0.0240 + 1847TIP3 H160933 2.416 10.221 9.192 -0.2651 -0.1842 0.6727 + 1847TIP3 H260934 2.317 10.136 9.115 -0.0000 0.9554 -0.9833 + 1848TIP3 OH260935 1.487 3.438 14.190 0.2784 -0.0874 0.4477 + 1848TIP3 H160936 1.505 3.510 14.128 -0.2882 -0.2174 0.1275 + 1848TIP3 H260937 1.565 3.434 14.245 0.3452 0.7353 0.4284 + 1849TIP3 OH260938 11.521 4.007 14.549 -0.0717 0.6030 0.4544 + 1849TIP3 H160939 11.567 3.992 14.466 -0.6350 -1.0023 0.4074 + 1849TIP3 H260940 11.559 3.943 14.610 -2.1523 -0.7606 0.4252 + 1850TIP3 OH260941 5.742 3.730 11.534 -0.0981 -0.2308 0.2675 + 1850TIP3 H160942 5.772 3.641 11.519 0.6783 0.1119 -0.3407 + 1850TIP3 H260943 5.648 3.722 11.554 -0.1483 -1.1341 -0.2974 + 1851TIP3 OH260944 5.731 1.505 10.604 -0.9598 0.3348 -0.7648 + 1851TIP3 H160945 5.780 1.458 10.535 1.9207 -1.0735 1.9529 + 1851TIP3 H260946 5.675 1.438 10.643 0.2335 0.0800 0.5943 + 1852TIP3 OH260947 7.244 6.476 12.679 -0.1890 0.6601 -0.7063 + 1852TIP3 H160948 7.233 6.386 12.647 -0.5712 0.7285 -0.7658 + 1852TIP3 H260949 7.214 6.531 12.607 -0.7309 0.8205 -0.3580 + 1853TIP3 OH260950 1.469 9.733 9.799 0.4301 -0.4093 -0.2087 + 1853TIP3 H160951 1.413 9.693 9.866 -0.8161 2.6342 0.7318 + 1853TIP3 H260952 1.456 9.678 9.721 -0.4767 -2.2683 1.1733 + 1854TIP3 OH260953 0.585 9.144 11.963 0.0748 -0.6813 0.1567 + 1854TIP3 H160954 0.650 9.173 12.027 2.6953 0.5309 -2.8035 + 1854TIP3 H260955 0.621 9.063 11.927 -0.8438 -0.8160 -0.4801 + 1855TIP3 OH260956 2.726 6.935 13.254 -0.1729 -0.2644 0.2771 + 1855TIP3 H160957 2.726 6.899 13.343 -0.0778 -1.2021 -0.0933 + 1855TIP3 H260958 2.651 6.995 13.253 1.1134 1.4809 1.6520 + 1856TIP3 OH260959 6.993 4.877 12.934 -0.4071 0.4015 -0.7130 + 1856TIP3 H160960 7.073 4.927 12.914 -0.7018 0.3364 -2.1931 + 1856TIP3 H260961 6.922 4.933 12.903 -1.1836 1.5381 2.7555 + 1857TIP3 OH260962 9.324 6.196 12.657 0.2625 -0.0042 0.3780 + 1857TIP3 H160963 9.299 6.148 12.578 2.3100 1.5201 -1.2776 + 1857TIP3 H260964 9.321 6.130 12.727 -1.7994 -1.3428 -0.8714 + 1858TIP3 OH260965 10.024 1.729 8.168 0.4215 -0.6151 -0.2948 + 1858TIP3 H160966 9.934 1.760 8.174 1.1796 1.4076 2.0760 + 1858TIP3 H260967 10.050 1.751 8.079 -0.5911 1.3488 -0.1615 + 1859TIP3 OH260968 1.932 7.591 13.113 -0.4255 0.1099 0.3213 + 1859TIP3 H160969 2.012 7.568 13.066 -1.8162 -0.0825 -2.1090 + 1859TIP3 H260970 1.885 7.509 13.122 -1.3760 0.5697 -0.3408 + 1860TIP3 OH260971 2.217 7.364 14.454 0.4502 -0.1005 -0.0570 + 1860TIP3 H160972 2.177 7.400 14.375 -1.4338 -0.2525 0.7822 + 1860TIP3 H260973 2.160 7.392 14.526 1.9574 -0.2014 1.2457 + 1861TIP3 OH260974 6.749 0.695 12.364 -0.6461 0.0409 -0.4598 + 1861TIP3 H160975 6.787 0.759 12.425 -0.8418 0.4562 -0.7629 + 1861TIP3 H260976 6.789 0.717 12.279 -1.0704 0.0621 -0.6544 + 1862TIP3 OH260977 3.767 10.995 8.362 -0.3376 0.3931 0.1687 + 1862TIP3 H160978 3.783 10.946 8.281 -1.0205 -0.8892 0.7885 + 1862TIP3 H260979 3.691 10.952 8.402 -1.3088 2.2842 0.4861 + 1863TIP3 OH260980 1.331 10.646 9.175 0.7804 0.0711 -0.7567 + 1863TIP3 H160981 1.280 10.704 9.231 2.4851 0.7805 0.1381 + 1863TIP3 H260982 1.297 10.558 9.195 -0.1041 0.5171 -0.2364 + 1864TIP3 OH260983 5.001 4.054 8.887 0.3530 0.8304 -0.2446 + 1864TIP3 H160984 5.094 4.065 8.906 0.2180 -0.3765 1.3086 + 1864TIP3 H260985 4.957 4.091 8.963 -0.2751 -2.1716 1.0155 + 1865TIP3 OH260986 7.508 0.248 15.847 0.3789 -0.0354 0.6306 + 1865TIP3 H160987 7.560 0.279 15.921 0.7901 1.8041 -0.3904 + 1865TIP3 H260988 7.511 0.319 15.783 -2.3147 -0.3727 -0.0207 + 1866TIP3 OH260989 6.586 8.670 15.668 0.1343 0.1004 -0.1627 + 1866TIP3 H160990 6.676 8.640 15.652 -0.9357 -2.4734 -2.0466 + 1866TIP3 H260991 6.546 8.599 15.718 -1.3547 0.3321 -0.9786 + 1867TIP3 OH260992 9.958 6.451 8.680 -0.0345 -0.7974 -0.4031 + 1867TIP3 H160993 9.964 6.475 8.772 0.4504 -0.8927 -0.4107 + 1867TIP3 H260994 10.005 6.521 8.634 -0.7034 -0.4811 -0.6235 + 1868TIP3 OH260995 9.847 11.187 12.815 -0.2037 -0.1867 -0.6048 + 1868TIP3 H160996 9.809 11.110 12.773 0.1222 -1.8161 1.8485 + 1868TIP3 H260997 9.938 11.163 12.832 0.2803 1.2803 -0.9515 + 1869TIP3 OH260998 9.799 8.841 9.304 -0.4050 0.0101 -0.3144 + 1869TIP3 H160999 9.776 8.803 9.388 2.5215 0.0744 0.6431 + 1869TIP3 H261000 9.811 8.765 9.246 0.7084 -0.2649 0.2528 + 1870TIP3 OH261001 4.448 4.856 10.822 -0.3562 0.7533 -0.2642 + 1870TIP3 H161002 4.370 4.807 10.795 -0.0955 0.0765 0.1990 + 1870TIP3 H261003 4.419 4.948 10.820 -1.5703 0.4432 1.1200 + 1871TIP3 OH261004 1.023 8.154 14.893 -0.1305 0.0067 -0.3448 + 1871TIP3 H161005 1.113 8.185 14.879 -0.1772 -0.1116 -0.9510 + 1871TIP3 H261006 1.010 8.089 14.824 -0.6291 -0.0939 -0.1553 + 1872TIP3 OH261007 0.808 9.734 8.631 -0.0500 0.0740 0.4692 + 1872TIP3 H161008 0.800 9.809 8.690 -1.9382 -0.0225 0.3951 + 1872TIP3 H261009 0.883 9.684 8.664 0.3420 1.2357 1.3653 + 1873TIP3 OH261010 1.381 7.244 13.604 -0.5704 0.2837 0.8706 + 1873TIP3 H161011 1.426 7.169 13.566 -1.9115 0.5937 -1.5107 + 1873TIP3 H261012 1.396 7.315 13.542 -0.1144 1.7862 2.6066 + 1874TIP3 OH261013 10.800 5.627 13.527 -0.1154 0.0086 0.3094 + 1874TIP3 H161014 10.891 5.635 13.554 -0.1903 -0.4322 0.6991 + 1874TIP3 H261015 10.798 5.550 13.470 -0.2540 -0.0125 0.3413 + 1875TIP3 OH261016 9.340 6.463 10.106 0.9489 0.4998 0.5105 + 1875TIP3 H161017 9.424 6.508 10.120 0.0594 2.4266 0.0020 + 1875TIP3 H261018 9.276 6.534 10.097 -0.5716 -0.8974 -0.2442 + 1876TIP3 OH261019 9.729 1.801 10.966 -0.0479 0.2919 -0.1207 + 1876TIP3 H161020 9.784 1.785 11.043 -0.4967 -2.2150 -0.2433 + 1876TIP3 H261021 9.754 1.889 10.938 1.5452 0.5209 1.7229 + 1877TIP3 OH261022 10.116 8.043 10.901 0.3560 -0.4730 -0.2778 + 1877TIP3 H161023 10.099 8.136 10.882 -2.6325 -0.7420 0.4620 + 1877TIP3 H261024 10.138 8.041 10.994 2.0746 -0.4006 -0.6519 + 1878TIP3 OH261025 8.716 4.039 9.405 0.1220 -0.5269 -0.2244 + 1878TIP3 H161026 8.763 4.044 9.322 2.0257 -1.2623 0.7446 + 1878TIP3 H261027 8.693 3.947 9.415 -0.6387 -0.3454 -0.1869 + 1879TIP3 OH261028 7.934 0.595 10.634 -0.0341 0.2415 -0.0334 + 1879TIP3 H161029 8.012 0.618 10.584 1.1485 -2.5357 0.3513 + 1879TIP3 H261030 7.863 0.596 10.570 0.3927 2.1220 -0.5365 + 1880TIP3 OH261031 6.518 4.605 9.956 -0.1842 -0.4571 -0.6007 + 1880TIP3 H161032 6.517 4.549 9.878 0.1363 -3.3773 1.3647 + 1880TIP3 H261033 6.448 4.668 9.940 0.2518 -0.5293 -3.4788 + 1881TIP3 OH261034 0.923 11.036 9.167 -0.1682 -0.6398 -0.4821 + 1881TIP3 H161035 0.850 11.007 9.222 1.2923 -0.9977 1.3954 + 1881TIP3 H261036 0.945 11.123 9.200 1.6612 -1.4419 0.5968 + 1882TIP3 OH261037 4.858 9.770 9.517 -0.0588 -0.6220 -0.0895 + 1882TIP3 H161038 4.810 9.726 9.446 -1.0643 -1.0840 0.8561 + 1882TIP3 H261039 4.853 9.709 9.590 0.1626 0.2569 0.6681 + 1883TIP3 OH261040 9.537 2.502 8.223 0.2412 -0.1262 0.5066 + 1883TIP3 H161041 9.459 2.486 8.275 0.6665 -1.1545 0.8450 + 1883TIP3 H261042 9.513 2.576 8.167 -1.6854 -1.6080 -0.7986 + 1884TIP3 OH261043 9.598 3.179 10.707 0.0764 -0.5202 0.3562 + 1884TIP3 H161044 9.551 3.261 10.721 -2.2950 -1.5289 -1.1688 + 1884TIP3 H261045 9.647 3.192 10.626 -0.3472 -0.6226 0.0829 + 1885TIP3 OH261046 10.524 3.086 8.903 0.4244 0.4820 -0.1585 + 1885TIP3 H161047 10.440 3.125 8.927 0.1847 -0.3337 0.3617 + 1885TIP3 H261048 10.532 3.103 8.809 -0.1833 0.8209 -0.1541 + 1886TIP3 OH261049 0.406 9.117 14.410 0.8344 0.2858 -0.0527 + 1886TIP3 H161050 0.407 9.150 14.321 1.9150 0.5232 0.0339 + 1886TIP3 H261051 0.327 9.154 14.449 -1.1299 -1.8809 -1.6355 + 1887TIP3 OH261052 0.550 8.677 10.807 0.1655 -0.2713 -0.5443 + 1887TIP3 H161053 0.525 8.745 10.869 0.9465 0.3810 -0.9264 + 1887TIP3 H261054 0.496 8.602 10.831 0.3305 0.0182 0.8080 + 1888TIP3 OH261055 4.814 7.877 15.418 -0.1588 -0.1919 0.4183 + 1888TIP3 H161056 4.733 7.856 15.370 -0.6205 0.4367 0.8991 + 1888TIP3 H261057 4.827 7.803 15.476 -0.0691 -0.5647 -0.0733 + 1889TIP3 OH261058 9.432 3.655 8.704 -0.0971 -0.9058 0.2618 + 1889TIP3 H161059 9.417 3.620 8.792 1.5411 -0.2262 0.8576 + 1889TIP3 H261060 9.350 3.699 8.681 -0.4280 -0.7686 1.6123 + 1890TIP3 OH261061 7.178 1.801 9.460 -0.0586 -0.0860 0.1305 + 1890TIP3 H161062 7.100 1.794 9.405 0.7481 -2.2784 -0.8708 + 1890TIP3 H261063 7.207 1.892 9.450 -2.2442 0.6785 0.2557 + 1891TIP3 OH261064 3.535 9.299 12.110 0.4148 -0.1030 -0.1379 + 1891TIP3 H161065 3.536 9.393 12.127 1.5801 -0.0748 -0.3212 + 1891TIP3 H261066 3.618 9.268 12.144 -0.3069 -1.2181 0.6780 + 1892TIP3 OH261067 6.840 4.859 9.265 0.0500 0.6887 -0.2148 + 1892TIP3 H161068 6.925 4.903 9.271 0.8015 -0.7202 -0.1201 + 1892TIP3 H261069 6.860 4.767 9.282 -1.2104 0.0241 -2.0199 + 1893TIP3 OH261070 7.608 2.968 9.065 -0.5311 -0.2248 -0.3329 + 1893TIP3 H161071 7.648 2.895 9.112 0.2536 0.5129 0.1790 + 1893TIP3 H261072 7.529 2.988 9.115 -0.7507 -0.7179 -0.4776 + 1894TIP3 OH261073 2.213 9.900 15.360 -0.4708 0.2955 -0.4283 + 1894TIP3 H161074 2.180 9.956 15.431 -0.7569 1.1060 -1.1852 + 1894TIP3 H261075 2.154 9.825 15.359 0.2251 -0.3250 0.9447 + 1895TIP3 OH261076 7.645 1.445 14.229 -0.1188 0.2497 -0.2559 + 1895TIP3 H161077 7.623 1.357 14.259 2.6929 -0.1147 1.0590 + 1895TIP3 H261078 7.623 1.502 14.303 2.3908 -0.0505 0.8456 + 1896TIP3 OH261079 5.526 9.409 15.283 -0.4462 -0.5177 0.2278 + 1896TIP3 H161080 5.529 9.484 15.343 2.2241 -0.9781 0.7951 + 1896TIP3 H261081 5.433 9.392 15.272 -1.1298 2.1758 0.9548 + 1897TIP3 OH261082 7.196 1.332 12.079 -0.2203 -0.0976 0.0622 + 1897TIP3 H161083 7.275 1.336 12.024 -0.0533 0.7280 0.3470 + 1897TIP3 H261084 7.222 1.280 12.154 0.7455 1.9016 1.1969 + 1898TIP3 OH261085 2.842 7.000 7.565 -0.0377 -0.1154 0.3420 + 1898TIP3 H161086 2.811 7.081 7.607 -0.6389 -0.6049 0.8487 + 1898TIP3 H261087 2.871 7.028 7.478 1.1053 0.8990 1.0129 + 1899TIP3 OH261088 4.793 5.552 9.929 0.3361 -0.1590 -0.0522 + 1899TIP3 H161089 4.758 5.471 9.966 0.7326 -0.8840 -1.2277 + 1899TIP3 H261090 4.866 5.575 9.986 1.4879 -1.7290 -0.8175 + 1900TIP3 OH261091 2.310 4.866 15.496 -0.7015 0.4705 -0.3932 + 1900TIP3 H161092 2.264 4.859 15.580 -1.2015 -0.7738 -0.7524 + 1900TIP3 H261093 2.303 4.958 15.472 -0.0202 0.9773 1.2256 + 1901TIP3 OH261094 7.478 4.064 16.306 0.5662 -0.0181 -0.4351 + 1901TIP3 H161095 7.386 4.088 16.314 0.5190 -0.3544 0.0645 + 1901TIP3 H261096 7.506 4.103 16.223 -0.1629 -0.3719 -0.8554 + 1902TIP3 OH261097 8.298 10.697 9.421 0.1643 -0.2139 0.3067 + 1902TIP3 H161098 8.219 10.748 9.405 0.2602 -0.2432 -0.3058 + 1902TIP3 H261099 8.268 10.620 9.470 -0.3367 -0.6768 -0.7000 + 1903TIP3 OH261100 0.657 5.542 10.254 -0.5957 0.1405 0.1802 + 1903TIP3 H161101 0.572 5.506 10.228 -1.8137 3.2914 -0.6385 + 1903TIP3 H261102 0.642 5.636 10.259 2.8328 0.7821 0.2556 + 1904TIP3 OH261103 1.428 10.213 7.775 0.1565 -0.0017 -0.2481 + 1904TIP3 H161104 1.466 10.280 7.718 0.2549 1.2757 1.2429 + 1904TIP3 H261105 1.502 10.158 7.799 0.3779 0.2984 -0.2323 + 1905TIP3 OH261106 3.184 9.801 11.566 0.4813 -0.5477 -0.4012 + 1905TIP3 H161107 3.221 9.714 11.581 -0.6210 -0.7540 1.4369 + 1905TIP3 H261108 3.127 9.816 11.641 0.2965 1.5958 -0.9048 + 1906TIP3 OH261109 5.242 1.379 14.241 -0.1152 -0.2374 0.4177 + 1906TIP3 H161110 5.180 1.395 14.313 -2.2283 -3.2828 -0.5300 + 1906TIP3 H261111 5.306 1.318 14.277 -0.0614 -0.2881 0.2354 + 1907TIP3 OH261112 7.234 4.044 10.905 -0.1453 0.0363 -0.1888 + 1907TIP3 H161113 7.298 3.996 10.959 0.9669 1.1026 -0.5100 + 1907TIP3 H261114 7.179 3.976 10.867 2.5945 -1.2447 -2.2368 + 1908TIP3 OH261115 2.319 2.260 10.090 -0.1345 0.2437 0.0749 + 1908TIP3 H161116 2.380 2.301 10.152 -0.0305 0.5748 -0.2416 + 1908TIP3 H261117 2.362 2.179 10.064 -0.1116 0.1737 0.3231 + 1909TIP3 OH261118 3.201 10.206 11.343 0.4132 -0.4283 0.1958 + 1909TIP3 H161119 3.164 10.118 11.338 0.9289 -0.7255 1.3058 + 1909TIP3 H261120 3.259 10.203 11.419 0.3532 0.9095 0.3116 + 1910TIP3 OH261121 4.743 0.143 14.690 0.1867 0.5345 0.5911 + 1910TIP3 H161122 4.805 0.118 14.621 1.8277 -0.7764 2.4397 + 1910TIP3 H261123 4.786 0.216 14.734 -0.8140 1.3025 0.3165 + 1911TIP3 OH261124 0.512 7.394 13.391 -0.4124 -0.0562 0.4550 + 1911TIP3 H161125 0.525 7.365 13.482 -1.3700 -2.9148 -0.1873 + 1911TIP3 H261126 0.425 7.434 13.392 -0.3605 0.0589 0.8113 + 1912TIP3 OH261127 9.968 7.918 14.783 -0.5624 -0.1314 -0.1487 + 1912TIP3 H161128 10.059 7.917 14.753 -0.6079 0.2462 -0.3114 + 1912TIP3 H261129 9.957 7.835 14.828 -0.3136 -0.4380 -0.6461 + 1913TIP3 OH261130 2.058 1.509 12.970 -0.0062 0.8083 -0.8225 + 1913TIP3 H161131 2.024 1.595 12.995 0.5009 0.6274 0.5722 + 1913TIP3 H261132 2.093 1.522 12.882 2.1492 2.6851 0.2033 + 1914TIP3 OH261133 2.091 2.840 11.350 0.1896 0.2661 -0.5669 + 1914TIP3 H161134 2.103 2.751 11.317 0.1489 -0.3602 1.0130 + 1914TIP3 H261135 2.116 2.835 11.443 1.8568 2.2828 -0.8155 + 1915TIP3 OH261136 0.961 7.756 10.987 -0.4871 -0.1748 -0.7248 + 1915TIP3 H161137 0.932 7.672 11.021 2.2654 -0.5508 0.9813 + 1915TIP3 H261138 1.029 7.735 10.923 -0.6398 0.7249 -1.2072 + 1916TIP3 OH261139 6.592 7.586 3.203 0.0980 0.1197 -0.0205 + 1916TIP3 H161140 6.672 7.534 3.209 0.1825 0.4634 2.8187 + 1916TIP3 H261141 6.598 7.649 3.274 -2.0250 1.1823 -0.6861 + 1917TIP3 OH261142 4.909 11.041 15.161 0.1396 0.3097 0.2659 + 1917TIP3 H161143 4.912 11.100 15.085 0.1527 -1.1916 -0.9487 + 1917TIP3 H261144 4.943 11.094 15.233 -1.0600 2.2000 -0.4677 + 1918TIP3 OH261145 2.933 5.965 11.790 -0.4876 0.1053 -0.0414 + 1918TIP3 H161146 2.849 5.961 11.836 0.4718 0.2462 1.7913 + 1918TIP3 H261147 2.969 5.877 11.800 0.0707 0.3539 0.1078 + 1919TIP3 OH261148 4.873 8.334 13.334 0.3488 -0.1773 0.1437 + 1919TIP3 H161149 4.817 8.279 13.387 0.0165 -0.8631 -0.8819 + 1919TIP3 H261150 4.843 8.423 13.351 0.9842 -0.2724 1.9193 + 1920TIP3 OH261151 5.141 9.111 11.142 -0.6829 -0.3589 -0.1214 + 1920TIP3 H161152 5.192 9.125 11.222 -0.3428 -0.4380 -0.3227 + 1920TIP3 H261153 5.050 9.126 11.169 -0.5754 -0.4156 0.2876 + 1921TIP3 OH261154 3.848 6.750 9.646 -0.3839 -0.3088 1.0251 + 1921TIP3 H161155 3.810 6.794 9.722 -2.9266 -0.7063 0.0849 + 1921TIP3 H261156 3.898 6.677 9.683 -2.1743 -0.9275 2.3285 + 1922TIP3 OH261157 2.947 0.535 9.368 0.4985 0.4770 -0.0523 + 1922TIP3 H161158 2.923 0.473 9.437 -0.8504 1.3211 0.2709 + 1922TIP3 H261159 2.968 0.481 9.292 1.7975 -0.4625 0.9414 + 1923TIP3 OH261160 9.067 10.559 8.954 -0.1647 0.2252 -0.2307 + 1923TIP3 H161161 9.067 10.472 8.915 -0.3886 0.3660 -0.5522 + 1923TIP3 H261162 9.009 10.611 8.898 2.5492 1.4921 -2.0801 + 1924TIP3 OH261163 10.029 7.447 13.024 0.2627 0.2996 0.2428 + 1924TIP3 H161164 9.991 7.409 13.104 2.6503 -1.0502 0.8242 + 1924TIP3 H261165 9.960 7.505 12.991 -1.8984 -1.2455 1.7120 + 1925TIP3 OH261166 10.049 8.926 12.748 0.5629 -0.0364 0.0962 + 1925TIP3 H161167 10.135 8.888 12.734 0.0836 -1.8516 1.6892 + 1925TIP3 H261168 9.988 8.853 12.739 -0.5811 0.6840 1.4644 + 1926TIP3 OH261169 8.730 2.747 11.821 -0.5706 0.2072 0.1338 + 1926TIP3 H161170 8.766 2.749 11.910 -0.9540 1.8431 0.2775 + 1926TIP3 H261171 8.655 2.688 11.828 -1.1570 1.0440 1.1360 + 1927TIP3 OH261172 8.437 11.444 14.748 -0.1622 0.5399 0.0062 + 1927TIP3 H161173 8.386 11.444 14.667 1.0906 1.5249 -0.8309 + 1927TIP3 H261174 8.464 11.353 14.760 -0.1057 0.4363 -0.8529 + 1928TIP3 OH261175 5.252 10.463 10.620 0.1357 -0.0122 0.2763 + 1928TIP3 H161176 5.325 10.432 10.568 -1.0243 -1.2456 -0.6875 + 1928TIP3 H261177 5.279 10.450 10.711 1.4302 0.3799 -0.0372 + 1929TIP3 OH261178 2.089 0.703 12.324 0.2973 0.4524 0.7295 + 1929TIP3 H161179 2.176 0.683 12.359 1.1442 0.4347 -1.2712 + 1929TIP3 H261180 2.077 0.641 12.252 -1.5654 0.2090 1.1855 + 1930TIP3 OH261181 8.421 1.746 14.528 -0.2531 0.4483 0.0047 + 1930TIP3 H161182 8.436 1.658 14.492 -0.3199 0.8195 -0.9684 + 1930TIP3 H261183 8.363 1.732 14.602 0.8790 -0.4837 0.7574 + 1931TIP3 OH261184 0.160 5.193 11.446 -0.0055 0.4675 -0.2404 + 1931TIP3 H161185 0.131 5.204 11.356 -0.3946 0.2556 -0.1416 + 1931TIP3 H261186 0.247 5.232 11.448 -0.9338 2.6934 -0.1296 + 1932TIP3 OH261187 3.640 0.071 8.942 0.1945 0.0978 0.0721 + 1932TIP3 H161188 3.647 0.163 8.918 -0.3648 0.3272 0.7453 + 1932TIP3 H261189 3.628 0.025 8.859 0.4183 0.6309 -0.2627 + 1933TIP3 OH261190 4.068 4.840 13.396 -0.2412 0.1914 -0.3752 + 1933TIP3 H161191 4.110 4.808 13.477 0.1743 0.6199 -0.4177 + 1933TIP3 H261192 4.134 4.826 13.328 0.3447 2.0035 -0.2411 + 1934TIP3 OH261193 8.516 1.989 14.892 0.3123 0.1797 0.7092 + 1934TIP3 H161194 8.516 1.980 14.797 1.4993 -0.9523 0.7973 + 1934TIP3 H261195 8.581 2.057 14.910 -0.3123 0.7966 0.7038 + 1935TIP3 OH261196 3.063 7.474 14.097 0.4940 -0.1097 -0.1295 + 1935TIP3 H161197 3.067 7.477 14.001 -0.9310 -1.1013 -0.2526 + 1935TIP3 H261198 3.141 7.521 14.126 1.8668 -1.2121 -1.8045 + 1936TIP3 OH261199 4.350 7.490 9.573 0.3472 -0.3098 -0.0364 + 1936TIP3 H161200 4.350 7.581 9.602 -0.4863 -0.8454 1.7771 + 1936TIP3 H261201 4.298 7.490 9.492 -0.6089 0.6681 0.5589 + 1937TIP3 OH261202 9.389 5.361 11.965 -0.1946 -0.4165 0.1709 + 1937TIP3 H161203 9.307 5.351 11.916 -0.3708 0.9311 0.1454 + 1937TIP3 H261204 9.451 5.306 11.918 -1.1346 -1.6722 0.3440 + 1938TIP3 OH261205 6.730 7.865 9.090 0.0957 -0.3544 0.0515 + 1938TIP3 H161206 6.658 7.904 9.042 -0.4680 -2.4277 -0.8719 + 1938TIP3 H261207 6.803 7.863 9.028 0.2345 -0.4426 0.2144 + 1939TIP3 OH261208 7.424 10.859 10.250 -0.3764 -0.1579 -0.0559 + 1939TIP3 H161209 7.380 10.796 10.193 -0.0678 -0.9371 0.5584 + 1939TIP3 H261210 7.369 10.938 10.245 -1.6271 -0.9626 0.3629 + 1940TIP3 OH261211 6.026 0.496 9.367 0.0199 0.0057 -0.1889 + 1940TIP3 H161212 6.071 0.571 9.405 1.6967 -1.1442 0.2141 + 1940TIP3 H261213 6.018 0.433 9.438 0.0274 -0.7927 -0.8711 + 1941TIP3 OH261214 4.461 8.141 11.109 0.2713 -0.2281 -0.0381 + 1941TIP3 H161215 4.503 8.108 11.188 -1.1275 -0.2413 0.7346 + 1941TIP3 H261216 4.376 8.096 11.106 0.3714 -0.3703 -1.6543 + 1942TIP3 OH261217 4.584 6.421 11.190 0.0767 0.0450 -0.0484 + 1942TIP3 H161218 4.502 6.376 11.171 -2.0148 2.4502 2.3944 + 1942TIP3 H261219 4.603 6.473 11.112 1.3393 -3.1343 -2.0228 + 1943TIP3 OH261220 8.228 6.283 12.846 -0.2143 0.2713 0.0896 + 1943TIP3 H161221 8.265 6.320 12.766 -0.6135 0.2062 -0.1298 + 1943TIP3 H261222 8.291 6.304 12.914 1.6062 -2.2092 -0.7008 + 1944TIP3 OH261223 3.143 3.199 10.344 -0.0795 -0.2324 -0.3096 + 1944TIP3 H161224 3.062 3.191 10.295 -0.3843 -2.7239 0.4219 + 1944TIP3 H261225 3.183 3.112 10.338 1.6869 0.4451 0.7649 + 1945TIP3 OH261226 10.628 5.112 8.055 -0.1608 0.3271 -0.0572 + 1945TIP3 H161227 10.688 5.186 8.046 -0.7127 0.8556 0.5549 + 1945TIP3 H261228 10.685 5.037 8.071 0.3055 0.9618 1.3944 + 1946TIP3 OH261229 5.086 2.210 14.338 0.5787 0.0866 -0.2714 + 1946TIP3 H161230 5.118 2.179 14.422 -0.1094 -0.8888 -0.3496 + 1946TIP3 H261231 5.084 2.305 14.347 0.9839 0.0198 0.6369 + 1947TIP3 OH261232 10.725 9.864 11.922 -0.2181 -0.3659 0.1357 + 1947TIP3 H161233 10.779 9.831 11.994 -0.2679 -0.3960 0.1591 + 1947TIP3 H261234 10.765 9.948 11.899 -0.0144 -0.5030 -0.0130 + 1948TIP3 OH261235 7.271 1.002 16.123 -0.0148 0.2190 -0.0005 + 1948TIP3 H161236 7.186 0.960 16.136 0.0224 -0.4048 -1.5597 + 1948TIP3 H261237 7.331 0.952 16.177 0.0186 -1.8085 -1.7681 + 1949TIP3 OH261238 5.274 1.380 16.101 0.4820 0.3899 0.6472 + 1949TIP3 H161239 5.182 1.382 16.125 0.0041 0.2155 -1.0413 + 1949TIP3 H261240 5.278 1.427 16.018 2.0141 0.8916 0.9689 + 1950TIP3 OH261241 4.244 1.593 11.579 -0.2204 -0.0402 -0.2943 + 1950TIP3 H161242 4.254 1.632 11.666 0.3540 1.1178 -0.8604 + 1950TIP3 H261243 4.243 1.668 11.519 -3.4100 -0.5863 -1.0974 + 1951TIP3 OH261244 10.375 6.012 13.118 0.2604 -0.1825 -0.7351 + 1951TIP3 H161245 10.392 5.926 13.080 -1.6739 -1.2275 0.5724 + 1951TIP3 H261246 10.336 6.063 13.047 1.4310 -0.3589 -1.5265 + 1952TIP3 OH261247 5.759 6.446 14.563 0.3676 -0.0994 -0.1400 + 1952TIP3 H161248 5.760 6.397 14.481 1.8527 0.3591 -0.4141 + 1952TIP3 H261249 5.774 6.381 14.631 0.6509 -0.2674 -0.3630 + 1953TIP3 OH261250 9.984 0.376 9.715 -0.2946 0.2569 0.1009 + 1953TIP3 H161251 10.031 0.454 9.686 0.9086 -0.7465 -0.7180 + 1953TIP3 H261252 9.936 0.347 9.638 1.3813 -1.3145 -0.4071 + 1954TIP3 OH261253 4.413 9.620 9.413 0.2386 0.1826 0.1120 + 1954TIP3 H161254 4.379 9.612 9.502 0.4585 0.8065 0.2606 + 1954TIP3 H261255 4.362 9.692 9.375 1.3717 1.1544 0.3476 + 1955TIP3 OH261256 10.798 8.181 14.919 0.1627 -0.3198 -0.2273 + 1955TIP3 H161257 10.786 8.276 14.924 1.5412 -0.0834 -0.8968 + 1955TIP3 H261258 10.873 8.169 14.860 0.5585 -1.7865 0.5157 + 1956TIP3 OH261259 2.186 11.650 14.273 0.5775 0.3966 -0.0050 + 1956TIP3 H161260 2.200 11.599 14.193 1.1519 0.4279 0.0713 + 1956TIP3 H261261 2.093 11.673 14.271 0.7022 0.8733 -0.9514 + 1957TIP3 OH261262 8.185 6.525 13.751 -0.2120 -0.2496 -0.6217 + 1957TIP3 H161263 8.098 6.523 13.710 0.6800 0.1925 -2.6744 + 1957TIP3 H261264 8.226 6.443 13.723 0.7042 0.4159 -1.2838 + 1958TIP3 OH261265 2.210 7.203 10.820 -0.1099 0.2025 0.0952 + 1958TIP3 H161266 2.131 7.160 10.854 0.0311 -0.1306 0.0060 + 1958TIP3 H261267 2.234 7.267 10.886 0.0834 -0.3436 0.5600 + 1959TIP3 OH261268 1.713 6.090 15.746 -0.6504 0.4821 -0.2017 + 1959TIP3 H161269 1.785 6.105 15.807 -1.1681 0.8542 0.3338 + 1959TIP3 H261270 1.680 6.003 15.769 0.1822 -0.0722 -1.0395 + 1960TIP3 OH261271 11.167 3.630 12.503 0.7165 0.3555 -0.0645 + 1960TIP3 H161272 11.247 3.655 12.550 0.3387 0.4105 0.5508 + 1960TIP3 H261273 11.099 3.630 12.569 0.1258 0.6906 -0.6638 + 1961TIP3 OH261274 2.345 5.792 11.314 -0.1611 0.1015 0.1136 + 1961TIP3 H161275 2.351 5.711 11.365 -1.4773 -0.4320 -0.5384 + 1961TIP3 H261276 2.267 5.836 11.347 -0.6750 0.0472 -1.0006 + 1962TIP3 OH261277 8.368 10.210 14.042 -0.1648 -0.1238 -0.2588 + 1962TIP3 H161278 8.277 10.240 14.052 0.2443 1.4608 -0.8920 + 1962TIP3 H261279 8.363 10.141 13.976 -1.0834 -1.0785 0.7850 + 1963TIP3 OH261280 9.758 0.171 8.297 -0.1764 -0.6366 0.2141 + 1963TIP3 H161281 9.759 0.092 8.242 0.8753 -1.7558 1.7727 + 1963TIP3 H261282 9.809 0.235 8.247 0.2104 -1.4180 -0.4167 + 1964TIP3 OH261283 3.407 3.830 8.156 0.2755 0.5138 -0.0071 + 1964TIP3 H161284 3.417 3.793 8.068 -0.3394 0.3076 0.0060 + 1964TIP3 H261285 3.478 3.895 8.162 -0.6721 1.7394 -1.2885 + 1965TIP3 OH261286 8.113 8.958 9.501 -0.1124 -0.7271 0.0942 + 1965TIP3 H161287 8.041 9.021 9.507 -0.9365 -1.7062 0.7264 + 1965TIP3 H261288 8.147 8.969 9.412 1.4277 2.3646 0.9294 + 1966TIP3 OH261289 5.730 11.314 13.742 0.4408 -0.2229 0.0936 + 1966TIP3 H161290 5.824 11.298 13.730 0.3545 0.3313 -1.6850 + 1966TIP3 H261291 5.692 11.300 13.655 -1.2799 -1.2939 0.9615 + 1967TIP3 OH261292 5.593 3.854 12.020 0.2416 0.0404 0.1448 + 1967TIP3 H161293 5.623 3.861 11.929 2.8882 -2.2006 0.7227 + 1967TIP3 H261294 5.549 3.769 12.025 0.5360 -0.0678 1.0718 + 1968TIP3 OH261295 9.928 6.273 14.009 0.0078 -0.2340 -0.6481 + 1968TIP3 H161296 10.007 6.228 14.039 -0.5316 -1.0717 -0.4586 + 1968TIP3 H261297 9.876 6.205 13.967 -1.1392 0.0491 0.2528 + 1969TIP3 OH261298 2.853 4.338 8.761 0.1063 0.1566 -0.0135 + 1969TIP3 H161299 2.908 4.397 8.812 1.2551 -1.6721 1.0178 + 1969TIP3 H261300 2.808 4.284 8.827 1.2245 -1.9273 -0.8408 + 1970TIP3 OH261301 11.638 0.681 7.791 0.5868 0.2283 -0.0998 + 1970TIP3 H161302 11.545 0.681 7.812 0.7081 0.3814 0.4623 + 1970TIP3 H261303 11.646 0.624 7.715 -0.2474 1.8486 -1.4654 + 1971TIP3 OH261304 1.875 8.708 7.412 0.3217 -0.4447 0.4609 + 1971TIP3 H161305 1.913 8.773 7.472 -1.7417 -0.8320 2.3006 + 1971TIP3 H261306 1.930 8.630 7.423 0.6543 -0.1442 0.9726 + 1972TIP3 OH261307 8.852 3.044 7.502 0.3775 -0.3149 0.4338 + 1972TIP3 H161308 8.871 2.966 7.554 -1.9263 -1.4021 -0.2358 + 1972TIP3 H261309 8.758 3.056 7.509 0.3080 0.8607 -1.6215 + 1973TIP3 OH261310 11.694 2.091 13.079 0.5960 0.6847 -0.6210 + 1973TIP3 H161311 11.646 2.067 13.000 -1.2323 0.7119 0.4195 + 1973TIP3 H261312 11.746 2.014 13.100 0.6382 0.4598 -1.5285 + 1974TIP3 OH261313 2.946 10.433 16.657 0.2812 -0.5950 0.1989 + 1974TIP3 H161314 2.882 10.473 16.599 1.0563 2.7326 1.4224 + 1974TIP3 H261315 2.910 10.346 16.677 -2.6028 0.2127 -1.0020 + 1975TIP3 OH261316 5.974 2.445 9.448 -0.2102 0.0390 0.2248 + 1975TIP3 H161317 6.047 2.506 9.451 -1.0176 1.1657 -1.3901 + 1975TIP3 H261318 5.972 2.415 9.357 -0.3257 -1.8255 0.7969 + 1976TIP3 OH261319 8.532 1.218 13.430 0.1649 -1.3756 0.1894 + 1976TIP3 H161320 8.592 1.177 13.492 0.7215 -0.4943 0.2462 + 1976TIP3 H261321 8.568 1.199 13.344 1.5334 0.5967 0.2629 + 1977TIP3 OH261322 6.834 4.970 9.615 -0.3573 -0.4436 -0.4985 + 1977TIP3 H161323 6.769 4.966 9.544 -1.2782 -0.1885 0.3078 + 1977TIP3 H261324 6.893 5.040 9.589 -1.9826 1.1962 0.0083 + 1978TIP3 OH261325 1.143 8.159 12.778 0.3202 -0.0029 -0.3639 + 1978TIP3 H161326 1.217 8.145 12.838 1.8659 -1.3297 -2.4506 + 1978TIP3 H261327 1.141 8.080 12.724 -2.8481 -0.1286 -0.2363 + 1979TIP3 OH261328 5.617 5.878 15.095 -0.0342 0.3347 0.1852 + 1979TIP3 H161329 5.533 5.859 15.138 0.9116 -1.1453 1.4819 + 1979TIP3 H261330 5.677 5.895 15.167 1.2515 -0.6826 -0.6096 + 1980TIP3 OH261331 1.665 9.304 13.779 -0.7413 -0.1745 -0.4152 + 1980TIP3 H161332 1.622 9.389 13.792 -0.3282 -0.2258 1.5676 + 1980TIP3 H261333 1.756 9.325 13.761 -0.4386 -0.1936 1.0100 + 1981TIP3 OH261334 10.005 0.775 9.435 1.0527 0.0705 0.0346 + 1981TIP3 H161335 9.978 0.689 9.401 0.6228 -0.6224 1.9537 + 1981TIP3 H261336 9.929 0.831 9.420 -0.0825 -0.8579 1.8930 + 1982TIP3 OH261337 7.933 0.533 12.373 -0.0328 0.2332 -0.1821 + 1982TIP3 H161338 7.917 0.595 12.444 -0.3467 1.3105 -1.1721 + 1982TIP3 H261339 7.872 0.558 12.304 -0.4082 -1.3964 -0.4937 + 1983TIP3 OH261340 5.315 7.888 12.205 -0.6545 0.0357 0.1620 + 1983TIP3 H161341 5.291 7.940 12.281 -2.1581 -0.4239 0.0424 + 1983TIP3 H261342 5.361 7.948 12.147 -0.1408 0.5686 1.1052 + 1984TIP3 OH261343 -0.002 3.516 9.643 0.3471 -0.2887 -0.7028 + 1984TIP3 H161344 -0.011 3.451 9.713 2.9517 0.7033 0.6778 + 1984TIP3 H261345 0.061 3.477 9.583 -0.2576 -0.2060 -1.4109 + 1985TIP3 OH261346 8.139 7.217 12.325 0.0374 -0.2294 -0.3841 + 1985TIP3 H161347 8.075 7.211 12.396 0.7880 0.7801 0.4201 + 1985TIP3 H261348 8.087 7.221 12.245 -0.9015 0.5318 0.2517 + 1986TIP3 OH261349 2.648 5.810 13.317 -0.3190 0.8612 -0.8499 + 1986TIP3 H161350 2.638 5.847 13.405 0.2184 1.6425 -1.1051 + 1986TIP3 H261351 2.707 5.736 13.329 2.4261 2.8608 -0.9655 + 1987TIP3 OH261352 6.211 3.741 16.205 -0.3153 0.0296 -0.0362 + 1987TIP3 H161353 6.268 3.816 16.223 -0.0734 0.0296 -0.7705 + 1987TIP3 H261354 6.176 3.759 16.118 0.3882 -1.1110 -0.5737 + 1988TIP3 OH261355 5.567 10.468 12.712 0.0071 1.0893 0.0247 + 1988TIP3 H161356 5.501 10.439 12.775 -0.2706 0.1113 -0.6909 + 1988TIP3 H261357 5.516 10.499 12.637 0.3593 0.4530 -0.4791 + 1989TIP3 OH261358 0.866 9.039 15.822 -0.1829 -0.0230 0.4087 + 1989TIP3 H161359 0.861 9.103 15.893 -0.0277 2.1616 -1.4198 + 1989TIP3 H261360 0.950 8.995 15.836 0.2267 0.9323 1.1238 + 1990TIP3 OH261361 2.104 0.372 8.981 0.5139 0.4872 -0.3700 + 1990TIP3 H161362 2.026 0.377 9.036 0.2009 -0.5658 -0.6877 + 1990TIP3 H261363 2.072 0.375 8.891 0.7502 -0.6274 -0.5147 + 1991TIP3 OH261364 7.301 5.676 8.822 -0.3647 0.0463 -0.3614 + 1991TIP3 H161365 7.339 5.730 8.891 -2.0320 2.7227 -1.3525 + 1991TIP3 H261366 7.367 5.678 8.752 -0.4542 0.9460 -0.4337 + 1992TIP3 OH261367 1.983 3.638 14.179 -0.1873 0.0778 -0.2579 + 1992TIP3 H161368 1.990 3.574 14.109 0.0749 0.4074 -0.5358 + 1992TIP3 H261369 1.891 3.637 14.204 -0.0550 -0.9651 0.2758 + 1993TIP3 OH261370 4.048 7.990 12.217 0.2940 -0.1460 -0.4945 + 1993TIP3 H161371 4.142 8.005 12.231 0.3156 -0.7232 0.0310 + 1993TIP3 H261372 4.033 7.901 12.250 0.2285 -1.4514 -3.6772 + 1994TIP3 OH261373 9.061 10.947 14.967 -0.1710 -0.3332 0.1511 + 1994TIP3 H161374 9.133 10.985 15.017 1.1495 -1.3442 -0.8883 + 1994TIP3 H261375 8.994 10.927 15.032 1.3519 -1.3133 1.5006 + 1995TIP3 OH261376 4.059 6.230 12.449 -0.3078 -0.0435 0.3530 + 1995TIP3 H161377 4.088 6.214 12.359 1.8079 -0.6570 1.0717 + 1995TIP3 H261378 3.969 6.199 12.451 0.0294 -1.2595 -1.2391 + 1996TIP3 OH261379 11.576 5.346 9.546 -0.0338 -0.3172 -0.0765 + 1996TIP3 H161380 11.613 5.419 9.596 2.5961 -1.4918 -0.1309 + 1996TIP3 H261381 11.564 5.276 9.611 -4.5127 0.6238 0.4140 + 1997TIP3 OH261382 8.099 10.227 9.661 0.1124 -0.7317 0.1474 + 1997TIP3 H161383 8.116 10.152 9.719 -0.0238 -0.0747 1.0606 + 1997TIP3 H261384 8.159 10.215 9.588 -1.5261 -3.0073 -0.9650 + 1998TIP3 OH261385 9.307 10.991 15.093 -0.1448 0.0345 0.0065 + 1998TIP3 H161386 9.345 10.930 15.030 1.2638 0.6111 0.2437 + 1998TIP3 H261387 9.363 10.982 15.171 -1.0569 0.2784 0.7047 + 1999TIP3 OH261388 8.156 0.749 13.245 0.2431 -0.5070 0.7963 + 1999TIP3 H161389 8.221 0.693 13.286 -0.0777 -1.5405 -0.0426 + 1999TIP3 H261390 8.105 0.785 13.317 2.0840 0.7740 1.4956 + 2000TIP3 OH261391 7.407 11.647 14.866 0.0013 -0.2228 0.1015 + 2000TIP3 H161392 7.438 11.572 14.816 -0.0193 0.4668 -0.9686 + 2000TIP3 H261393 7.475 11.714 14.856 -0.8479 0.5753 -0.5608 + 2001TIP3 OH261394 11.366 9.211 10.378 0.4504 0.0405 -0.0395 + 2001TIP3 H161395 11.410 9.198 10.462 -1.0557 -0.9083 0.6711 + 2001TIP3 H261396 11.375 9.304 10.359 1.5144 0.1108 0.7622 + 2002TIP3 OH261397 1.019 1.916 10.157 -0.2105 -0.0823 -0.3125 + 2002TIP3 H161398 0.949 1.851 10.160 -1.7558 1.3764 -1.7258 + 2002TIP3 H261399 0.983 1.991 10.205 0.7954 0.3644 -0.2362 + 2003TIP3 OH261400 1.794 9.397 12.628 -0.0159 0.1283 -0.3437 + 2003TIP3 H161401 1.850 9.377 12.554 0.6234 1.8312 -0.3536 + 2003TIP3 H261402 1.743 9.317 12.642 0.5356 -0.5424 -1.9920 + 2004TIP3 OH261403 4.347 4.270 12.464 0.1360 -0.2738 -0.3520 + 2004TIP3 H161404 4.328 4.222 12.383 -0.0333 0.3660 -0.6937 + 2004TIP3 H261405 4.271 4.256 12.519 -1.1787 1.8501 -1.5086 + 2005TIP3 OH261406 10.429 1.369 15.542 0.3094 -0.8785 -0.4522 + 2005TIP3 H161407 10.438 1.359 15.637 -2.7357 2.1899 0.3819 + 2005TIP3 H261408 10.415 1.462 15.529 0.8947 -1.1577 -4.0260 + 2006TIP3 OH261409 6.434 8.500 15.477 0.1089 0.3540 0.5950 + 2006TIP3 H161410 6.476 8.569 15.528 0.0278 0.5736 0.3643 + 2006TIP3 H261411 6.464 8.514 15.388 0.2716 -0.0487 0.5844 + 2007TIP3 OH261412 6.360 2.955 12.226 0.2748 -0.1149 0.1490 + 2007TIP3 H161413 6.286 2.898 12.248 -0.4516 -0.0940 -1.9962 + 2007TIP3 H261414 6.402 2.912 12.153 0.5160 1.4200 -0.6574 + 2008TIP3 OH261415 0.363 10.151 8.617 -0.3503 0.6656 -0.0113 + 2008TIP3 H161416 0.356 10.233 8.568 0.9873 0.6161 -0.3233 + 2008TIP3 H261417 0.339 10.083 8.554 0.3742 0.6782 -0.3023 + 2009TIP3 OH261418 1.482 5.345 14.825 0.1258 -0.3391 -0.3021 + 2009TIP3 H161419 1.527 5.262 14.839 -2.1812 -1.7380 -0.7438 + 2009TIP3 H261420 1.482 5.388 14.910 2.6332 -0.0431 -0.3795 + 2010TIP3 OH261421 9.201 3.426 11.386 -0.1708 0.4225 0.6804 + 2010TIP3 H161422 9.118 3.468 11.367 0.0752 0.4442 -0.3591 + 2010TIP3 H261423 9.234 3.397 11.301 0.6988 0.0653 1.1277 + 2011TIP3 OH261424 1.369 9.766 13.071 -0.0545 0.4299 0.0477 + 2011TIP3 H161425 1.448 9.717 13.049 0.9338 1.7261 0.5920 + 2011TIP3 H261426 1.346 9.737 13.159 1.1819 1.7141 0.8242 + 2012TIP3 OH261427 5.131 11.067 11.181 -0.0201 0.5344 0.2884 + 2012TIP3 H161428 5.081 11.137 11.224 -0.4038 -0.7973 2.1207 + 2012TIP3 H261429 5.087 10.986 11.206 1.9832 -0.5694 0.4683 + 2013TIP3 OH261430 1.890 7.391 9.737 -0.3501 0.2333 -0.0225 + 2013TIP3 H161431 1.925 7.455 9.799 0.2638 -0.0553 -0.0619 + 2013TIP3 H261432 1.966 7.338 9.713 -0.6506 0.1323 -0.7665 + 2014TIP3 OH261433 8.832 6.926 11.301 0.2743 0.1104 -0.3256 + 2014TIP3 H161434 8.812 6.833 11.302 -1.3796 0.4367 -0.6324 + 2014TIP3 H261435 8.926 6.930 11.280 0.3745 -1.4620 -0.2800 + 2015TIP3 OH261436 6.560 8.083 11.472 0.4172 -0.1321 0.0625 + 2015TIP3 H161437 6.470 8.052 11.488 -0.0672 1.4933 0.6610 + 2015TIP3 H261438 6.611 8.003 11.461 -0.8248 -1.1299 1.2458 + 2016TIP3 OH261439 1.486 9.105 14.810 -0.7502 0.0720 0.1673 + 2016TIP3 H161440 1.580 9.119 14.813 -0.1281 -3.3372 1.0306 + 2016TIP3 H261441 1.457 9.112 14.901 -1.0151 -0.5380 0.1357 + 2017TIP3 OH261442 3.159 5.165 13.702 -0.6280 -0.3559 0.5637 + 2017TIP3 H161443 3.159 5.260 13.688 1.3580 -0.5188 -0.9824 + 2017TIP3 H261444 3.085 5.134 13.649 0.9261 0.0601 -2.0674 + 2018TIP3 OH261445 10.793 3.287 9.546 -0.1206 0.3877 0.5874 + 2018TIP3 H161446 10.859 3.305 9.613 0.0915 -1.1380 0.8388 + 2018TIP3 H261447 10.740 3.217 9.584 0.8680 -1.5303 -1.3468 + 2019TIP3 OH261448 11.451 1.898 12.600 0.0215 -0.3716 0.0645 + 2019TIP3 H161449 11.395 1.944 12.538 -0.8060 0.4505 1.3624 + 2019TIP3 H261450 11.395 1.829 12.635 0.0181 0.0259 0.8724 + 2020TIP3 OH261451 6.104 8.087 12.688 0.5191 -0.5941 -0.3111 + 2020TIP3 H161452 6.121 7.993 12.694 -1.7634 -1.0063 0.5192 + 2020TIP3 H261453 6.081 8.113 12.778 1.8031 0.9310 -0.3772 + 2021TIP3 OH261454 4.925 11.447 8.478 0.4734 -0.6469 0.0628 + 2021TIP3 H161455 4.999 11.414 8.427 0.8603 -0.4622 0.4963 + 2021TIP3 H261456 4.927 11.395 8.559 0.3119 -0.4316 0.2060 + 2022TIP3 OH261457 2.503 7.255 9.906 0.3984 -0.4164 0.1904 + 2022TIP3 H161458 2.578 7.284 9.854 0.4491 0.4214 0.7234 + 2022TIP3 H261459 2.434 7.239 9.842 0.4167 0.7418 -0.1280 + 2023TIP3 OH261460 1.464 5.022 8.748 0.0209 0.1489 -0.0611 + 2023TIP3 H161461 1.465 5.072 8.666 0.0017 -0.4198 -0.4135 + 2023TIP3 H261462 1.556 5.012 8.771 0.1889 -1.9554 -1.4302 + 2024TIP3 OH261463 7.329 10.229 7.977 -0.2292 0.5784 -0.0391 + 2024TIP3 H161464 7.302 10.253 8.066 1.6740 1.5764 0.3126 + 2024TIP3 H261465 7.377 10.147 7.987 1.6790 1.6731 0.1869 + 2025TIP3 OH261466 4.218 9.009 10.971 0.0984 -0.2387 -0.0354 + 2025TIP3 H161467 4.229 8.994 11.065 -1.8041 -0.0096 0.2668 + 2025TIP3 H261468 4.305 9.034 10.940 0.6832 0.0275 1.7245 + 2026TIP3 OH261469 8.818 4.858 10.176 -0.1771 0.0460 0.2416 + 2026TIP3 H161470 8.734 4.842 10.219 0.1759 1.8840 1.7302 + 2026TIP3 H261471 8.797 4.908 10.098 -0.5094 -0.0176 0.2890 + 2027TIP3 OH261472 7.418 11.154 15.801 -0.2312 -0.1290 0.2484 + 2027TIP3 H161473 7.456 11.241 15.810 -0.0048 -0.1860 -0.1291 + 2027TIP3 H261474 7.326 11.165 15.824 -0.4757 0.4572 -0.9329 + 2028TIP3 OH261475 3.319 8.960 9.091 -0.0910 -0.3109 -0.3896 + 2028TIP3 H161476 3.397 9.007 9.064 0.8006 -2.0607 -1.0375 + 2028TIP3 H261477 3.281 8.927 9.009 -1.6117 0.6035 -0.1044 + 2029TIP3 OH261478 11.564 7.537 14.187 0.0648 0.3172 0.1397 + 2029TIP3 H161479 11.489 7.477 14.185 0.8746 -0.7004 -1.1474 + 2029TIP3 H261480 11.539 7.604 14.252 -1.7053 -0.2928 0.1498 + 2030TIP3 OH261481 7.989 4.281 11.981 0.4677 0.0908 -0.1450 + 2030TIP3 H161482 8.014 4.371 11.956 -1.2781 0.2086 -1.6599 + 2030TIP3 H261483 8.070 4.231 11.971 1.0355 1.1486 -1.1197 + 2031TIP3 OH261484 10.388 7.837 9.396 -0.5156 0.6605 0.3880 + 2031TIP3 H161485 10.422 7.777 9.463 0.4528 1.7970 0.9664 + 2031TIP3 H261486 10.402 7.791 9.313 -2.3910 -1.0857 0.9419 + 2032TIP3 OH261487 7.810 9.688 11.808 0.1579 -0.1370 -0.3893 + 2032TIP3 H161488 7.896 9.695 11.766 -0.2294 -2.4512 -1.7471 + 2032TIP3 H261489 7.824 9.631 11.883 0.2991 1.8378 1.1914 + 2033TIP3 OH261490 3.172 11.084 9.684 -0.4046 0.0988 0.3480 + 2033TIP3 H161491 3.238 11.117 9.623 -0.2001 -1.4070 -0.2937 + 2033TIP3 H261492 3.220 11.069 9.766 0.4441 -2.2743 -0.4931 + 2034TIP3 OH261493 6.069 7.895 8.903 0.4508 -0.0375 -0.6007 + 2034TIP3 H161494 6.100 7.885 8.813 -1.0039 -0.3752 -1.0988 + 2034TIP3 H261495 6.050 7.989 8.912 1.2484 0.1113 -0.4057 + 2035TIP3 OH261496 4.768 8.625 14.528 0.5628 0.0485 0.1231 + 2035TIP3 H161497 4.742 8.535 14.551 0.5445 0.2638 0.9859 + 2035TIP3 H261498 4.847 8.614 14.475 -0.8845 -0.5929 -2.0488 + 2036TIP3 OH261499 0.646 2.298 11.790 -0.5122 -0.0746 0.5189 + 2036TIP3 H161500 0.604 2.346 11.861 0.7307 1.3470 0.3378 + 2036TIP3 H261501 0.703 2.234 11.834 -1.1031 -0.4430 0.7651 + 2037TIP3 OH261502 1.059 1.233 7.496 -0.4847 0.6930 0.1697 + 2037TIP3 H161503 1.060 1.269 7.584 0.1647 0.5950 0.2139 + 2037TIP3 H261504 0.976 1.187 7.489 -0.3076 0.2390 0.9278 + 2038TIP3 OH261505 0.712 4.726 12.480 -0.4214 0.2230 0.4305 + 2038TIP3 H161506 0.695 4.632 12.478 0.4369 0.0283 1.5213 + 2038TIP3 H261507 0.640 4.762 12.532 0.3715 -0.1259 1.8318 + 2039TIP3 OH261508 5.593 8.341 13.654 0.6148 -0.1913 0.4050 + 2039TIP3 H161509 5.502 8.311 13.650 -0.2243 2.0591 1.3276 + 2039TIP3 H261510 5.601 8.380 13.741 1.9088 1.2758 -0.3377 + 2040TIP3 OH261511 2.995 0.641 11.638 0.0017 -1.2453 -0.1641 + 2040TIP3 H161512 2.999 0.639 11.543 -0.9877 1.2471 -0.3496 + 2040TIP3 H261513 2.908 0.676 11.658 0.6186 -0.5988 1.6007 + 2041TIP3 OH261514 5.187 9.252 11.788 -0.3475 0.3595 -0.1812 + 2041TIP3 H161515 5.128 9.328 11.781 -1.2335 -0.1481 1.2459 + 2041TIP3 H261516 5.143 9.184 11.737 -0.8204 0.1088 0.5344 + 2042TIP3 OH261517 6.602 1.683 11.170 -0.1902 0.2655 -0.6924 + 2042TIP3 H161518 6.533 1.645 11.115 -1.2047 0.5444 0.3307 + 2042TIP3 H261519 6.650 1.607 11.203 -1.1576 -0.0711 0.0037 + 2043TIP3 OH261520 2.476 7.977 13.637 -0.1730 0.2434 0.2416 + 2043TIP3 H161521 2.482 8.001 13.545 -1.5984 1.6256 0.4702 + 2043TIP3 H261522 2.383 7.967 13.654 -0.0511 1.3716 1.8372 + 2044TIP3 OH261523 0.271 0.337 8.475 -0.0025 0.3505 -0.2411 + 2044TIP3 H161524 0.239 0.405 8.535 0.7238 -0.5399 1.1980 + 2044TIP3 H261525 0.230 0.359 8.391 -1.4209 1.3814 0.6606 + 2045TIP3 OH261526 3.852 0.078 15.628 0.0348 0.2227 0.2267 + 2045TIP3 H161527 3.796 0.023 15.683 1.1484 0.3485 1.5268 + 2045TIP3 H261528 3.861 0.029 15.546 0.1274 -1.0183 0.9573 + 2046TIP3 OH261529 2.308 2.731 14.750 -0.5372 -0.6093 0.3884 + 2046TIP3 H161530 2.348 2.778 14.824 -0.0802 -1.0682 0.4362 + 2046TIP3 H261531 2.342 2.774 14.673 0.3988 -1.2670 0.4213 + 2047TIP3 OH261532 2.100 9.246 10.474 0.1333 -0.3917 0.2328 + 2047TIP3 H161533 2.058 9.271 10.392 0.5997 0.4652 0.2417 + 2047TIP3 H261534 2.030 9.208 10.527 -1.2892 3.2409 1.2354 + 2048TIP3 OH261535 2.279 2.925 9.129 0.1405 0.2298 -0.2016 + 2048TIP3 H161536 2.290 2.944 9.222 -2.9326 -0.2044 0.3472 + 2048TIP3 H261537 2.277 3.011 9.087 -1.6939 0.6549 0.6436 + 2049TIP3 OH261538 3.813 0.031 7.915 -0.4277 0.1735 -0.2375 + 2049TIP3 H161539 3.763 -0.037 7.870 -1.6818 -0.2610 1.6717 + 2049TIP3 H261540 3.805 0.108 7.859 -1.0200 -0.6160 -1.2641 + 2050TIP3 OH261541 0.104 10.903 14.677 0.3261 -0.0663 -0.1933 + 2050TIP3 H161542 0.021 10.946 14.655 0.0267 0.0174 1.0228 + 2050TIP3 H261543 0.080 10.811 14.689 0.7494 -0.3835 -1.5984 + 2051TIP3 OH261544 3.995 9.511 9.082 -0.1269 -0.2716 0.2088 + 2051TIP3 H161545 4.013 9.517 8.988 -0.0565 -0.5269 0.2038 + 2051TIP3 H261546 3.999 9.417 9.101 2.1689 -0.0989 0.9079 + 2052TIP3 OH261547 3.762 5.588 13.564 -0.3183 -0.2777 0.3565 + 2052TIP3 H161548 3.783 5.599 13.656 0.8795 0.1767 0.0384 + 2052TIP3 H261549 3.695 5.655 13.546 -0.6624 -0.4643 0.9162 + 2053TIP3 OH261550 1.446 7.505 10.871 0.2058 -0.0792 0.0462 + 2053TIP3 H161551 1.492 7.584 10.842 -0.5645 0.3457 -0.0390 + 2053TIP3 H261552 1.401 7.532 10.951 -0.6434 -0.2244 -0.3696 + 2054TIP3 OH261553 11.068 4.688 13.868 -0.3983 0.0353 0.3046 + 2054TIP3 H161554 10.984 4.734 13.866 -0.1252 0.5867 1.0077 + 2054TIP3 H261555 11.048 4.604 13.910 -0.6102 0.1357 0.4065 + 2055TIP3 OH261556 0.359 4.997 11.117 -0.9217 -0.2545 0.6908 + 2055TIP3 H161557 0.404 4.922 11.157 -1.6303 -0.6289 0.8082 + 2055TIP3 H261558 0.268 4.969 11.111 -0.7917 -0.3874 -1.5702 + 2056TIP3 OH261559 5.866 2.035 10.650 0.2477 0.3522 -0.5564 + 2056TIP3 H161560 5.960 2.032 10.634 0.7065 1.2700 1.6279 + 2056TIP3 H261561 5.834 1.950 10.620 2.2471 -1.1338 1.1742 + 2057TIP3 OH261562 11.555 4.866 15.465 0.7603 0.3244 -0.0852 + 2057TIP3 H161563 11.524 4.805 15.532 0.0967 0.4104 -0.3020 + 2057TIP3 H261564 11.556 4.815 15.384 0.2518 0.5772 -0.2577 + 2058TIP3 OH261565 10.329 11.620 8.718 -0.1166 -0.3265 -0.2607 + 2058TIP3 H161566 10.389 11.547 8.708 -0.0792 -0.1986 -1.0950 + 2058TIP3 H261567 10.360 11.686 8.655 -0.4478 0.2000 0.1131 + 2059TIP3 OH261568 7.268 6.755 12.179 0.0047 0.9271 0.0053 + 2059TIP3 H161569 7.320 6.819 12.131 1.4456 -0.3631 -0.2539 + 2059TIP3 H261570 7.329 6.683 12.195 -1.3554 -0.0641 0.9246 + 2060TIP3 OH261571 5.047 9.741 9.772 0.7224 0.0777 0.2012 + 2060TIP3 H161572 5.124 9.706 9.727 0.3909 0.2125 -0.4801 + 2060TIP3 H261573 5.063 9.835 9.776 0.7007 0.0782 0.2738 + 2061TIP3 OH261574 10.530 1.674 9.619 -0.6680 0.2988 0.0051 + 2061TIP3 H161575 10.578 1.751 9.651 -3.8099 1.8703 1.3173 + 2061TIP3 H261576 10.485 1.704 9.541 -0.4598 -0.7915 -0.5509 + 2062TIP3 OH261577 8.773 9.138 8.296 -0.6445 0.0057 -0.3699 + 2062TIP3 H161578 8.840 9.204 8.278 -0.7237 -0.1291 -1.2178 + 2062TIP3 H261579 8.749 9.153 8.387 0.2898 0.2815 -0.1539 + 2063TIP3 OH261580 8.038 8.261 13.385 -0.0354 0.3784 -0.0680 + 2063TIP3 H161581 8.005 8.264 13.475 -0.2952 -0.2424 -0.1432 + 2063TIP3 H261582 8.089 8.342 13.377 1.0370 -0.1384 1.0461 + 2064TIP3 OH261583 3.022 2.127 13.229 0.8956 0.0930 -0.1671 + 2064TIP3 H161584 2.988 2.207 13.269 -0.0941 1.1059 -2.8348 + 2064TIP3 H261585 2.970 2.057 13.268 -1.6604 1.2488 -1.2314 + 2065TIP3 OH261586 0.352 8.699 13.691 -0.4188 0.4728 -0.0270 + 2065TIP3 H161587 0.403 8.742 13.759 0.1619 1.6134 -1.1351 + 2065TIP3 H261588 0.369 8.751 13.612 -0.4471 -1.2317 -1.2170 + 2066TIP3 OH261589 7.552 11.042 16.160 -0.0663 0.2380 -0.2413 + 2066TIP3 H161590 7.631 11.041 16.107 -0.4607 0.7076 -0.8535 + 2066TIP3 H261591 7.500 10.969 16.127 0.1277 -0.0923 0.1850 + 2067TIP3 OH261592 1.807 7.998 8.387 0.9890 0.2326 -0.3653 + 2067TIP3 H161593 1.826 7.911 8.351 0.5875 -0.1655 0.3539 + 2067TIP3 H261594 1.712 8.006 8.381 1.0842 0.9486 -1.1335 + 2068TIP3 OH261595 7.907 5.735 10.178 -0.6395 0.5040 0.2873 + 2068TIP3 H161596 7.894 5.700 10.266 2.1419 0.7869 0.8968 + 2068TIP3 H261597 7.893 5.829 10.187 0.1491 0.5999 0.5608 + 2069TIP3 OH261598 9.290 5.889 8.855 0.2426 0.1575 0.0884 + 2069TIP3 H161599 9.284 5.824 8.785 2.3417 -0.1776 0.1481 + 2069TIP3 H261600 9.264 5.842 8.934 1.8012 -0.6823 0.1427 + 2070TIP3 OH261601 6.474 9.175 11.355 -0.2533 0.2542 -0.5484 + 2070TIP3 H161602 6.385 9.179 11.320 -0.2075 0.9430 -0.5915 + 2070TIP3 H261603 6.482 9.253 11.410 0.8344 1.0317 -1.7626 + 2071TIP3 OH261604 4.568 4.059 13.409 0.1837 -0.1702 0.5506 + 2071TIP3 H161605 4.573 3.979 13.460 -0.1694 -1.5535 -1.4755 + 2071TIP3 H261606 4.583 4.031 13.319 -0.6389 1.9410 -0.3028 + 2072TIP3 OH261607 10.487 0.314 13.744 -0.3934 0.2904 -0.1421 + 2072TIP3 H161608 10.583 0.314 13.735 -0.5964 -0.5896 -3.4909 + 2072TIP3 H261609 10.472 0.327 13.838 2.9718 1.3639 0.3834 + 2073TIP3 OH261610 8.733 10.578 12.241 -0.2818 0.4590 0.1090 + 2073TIP3 H161611 8.680 10.522 12.299 -0.3228 1.1203 0.7122 + 2073TIP3 H261612 8.733 10.663 12.283 1.6107 0.3839 0.3221 + 2074TIP3 OH261613 7.566 5.068 10.394 -0.1483 0.1360 -0.5956 + 2074TIP3 H161614 7.595 5.043 10.306 -1.7885 0.4925 -1.2783 + 2074TIP3 H261615 7.484 5.116 10.379 -0.7950 -0.3554 1.1770 + 2075TIP3 OH261616 6.639 6.105 12.043 -0.5142 0.1427 0.5777 + 2075TIP3 H161617 6.697 6.075 12.113 -0.8125 0.2314 0.8631 + 2075TIP3 H261618 6.667 6.055 11.966 -0.5213 -0.3353 0.8780 + 2076TIP3 OH261619 5.570 10.589 10.770 -0.4147 0.2032 -0.1668 + 2076TIP3 H161620 5.547 10.536 10.694 0.5956 1.6884 -1.5837 + 2076TIP3 H261621 5.533 10.675 10.751 -0.0524 0.6245 0.9855 + 2077TIP3 OH261622 6.238 0.227 9.872 0.7056 0.3715 -0.1106 + 2077TIP3 H161623 6.311 0.277 9.835 0.9472 0.2168 0.1549 + 2077TIP3 H261624 6.268 0.202 9.959 0.2489 0.4935 0.0859 + 2078TIP3 OH261625 2.953 4.554 12.379 0.7132 -0.1152 0.1672 + 2078TIP3 H161626 2.923 4.620 12.317 -1.2658 0.2944 1.4477 + 2078TIP3 H261627 2.942 4.471 12.333 -0.7682 0.1724 -0.0495 + 2079TIP3 OH261628 0.983 10.392 11.082 -0.2254 -0.6430 0.1758 + 2079TIP3 H161629 1.063 10.443 11.096 0.5263 -1.0326 -2.1655 + 2079TIP3 H261630 1.009 10.301 11.101 0.0160 -0.8036 -0.8287 + 2080TIP3 OH261631 3.687 4.185 7.670 -0.1457 0.1275 0.0473 + 2080TIP3 H161632 3.648 4.129 7.738 0.2563 -0.3493 -0.1090 + 2080TIP3 H261633 3.739 4.125 7.617 -0.0484 0.5855 -0.3814 + 2081TIP3 OH261634 0.185 4.459 12.096 0.0415 0.3142 0.0799 + 2081TIP3 H161635 0.160 4.381 12.046 0.6444 -0.9849 1.7317 + 2081TIP3 H261636 0.252 4.501 12.042 1.2737 -1.4959 0.1414 + 2082TIP3 OH261637 2.026 11.022 12.671 -0.3450 -0.0202 -0.3295 + 2082TIP3 H161638 2.011 10.960 12.742 0.0909 0.6731 0.3808 + 2082TIP3 H261639 2.059 11.101 12.714 -0.8170 0.6817 -1.2297 + 2083TIP3 OH261640 9.666 10.765 14.704 -0.2998 0.1136 0.6842 + 2083TIP3 H161641 9.594 10.826 14.723 1.1429 1.7586 1.1675 + 2083TIP3 H261642 9.697 10.792 14.617 -0.7595 -1.1164 0.1243 + 2084TIP3 OH261643 2.383 4.337 7.228 -0.0709 -0.2697 -0.7402 + 2084TIP3 H161644 2.362 4.408 7.290 -0.8790 -0.7215 -0.4849 + 2084TIP3 H261645 2.330 4.263 7.258 3.1057 -2.0623 0.9986 + 2085TIP3 OH261646 11.144 7.257 12.538 -0.3497 0.2354 0.2304 + 2085TIP3 H161647 11.219 7.263 12.598 1.6163 -1.3260 -1.8809 + 2085TIP3 H261648 11.128 7.347 12.511 1.0987 0.5728 0.3803 + 2086TIP3 OH261649 11.305 6.395 13.764 0.1779 -0.6424 0.1375 + 2086TIP3 H161650 11.359 6.446 13.702 0.3086 -2.7186 -1.5655 + 2086TIP3 H261651 11.369 6.356 13.824 0.0922 0.9382 1.3220 + 2087TIP3 OH261652 11.357 9.475 11.456 0.7816 0.0195 0.1649 + 2087TIP3 H161653 11.308 9.430 11.387 1.2124 0.3959 -0.3965 + 2087TIP3 H261654 11.371 9.408 11.523 -0.3895 -0.1264 0.2874 + 2088TIP3 OH261655 5.444 4.218 12.122 0.9247 0.7020 0.0939 + 2088TIP3 H161656 5.476 4.225 12.032 0.8245 -0.6705 -0.0743 + 2088TIP3 H261657 5.356 4.256 12.119 0.2266 -0.9121 -0.8075 + 2089TIP3 OH261658 9.043 11.444 12.200 0.0025 -0.0082 0.4205 + 2089TIP3 H161659 9.053 11.527 12.248 -0.4037 -0.2193 0.8822 + 2089TIP3 H261660 8.992 11.389 12.259 -0.2231 -0.3906 -0.1274 + 2090TIP3 OH261661 5.737 2.606 12.233 0.2541 -0.1562 0.3139 + 2090TIP3 H161662 5.711 2.694 12.258 0.6118 -0.2518 1.0764 + 2090TIP3 H261663 5.744 2.608 12.138 1.0097 0.8565 0.3752 + 2091TIP3 OH261664 2.693 5.599 10.450 -0.1458 -0.4393 -0.6533 + 2091TIP3 H161665 2.617 5.555 10.489 -0.1192 -1.6672 -1.9056 + 2091TIP3 H261666 2.688 5.689 10.483 -1.1533 -0.9445 0.6632 + 2092TIP3 OH261667 0.877 0.121 14.301 -0.1471 -0.0287 -0.1227 + 2092TIP3 H161668 0.879 0.028 14.281 0.4972 -0.5371 1.9696 + 2092TIP3 H261669 0.969 0.148 14.299 -0.2829 0.4392 -0.2402 + 2093TIP3 OH261670 6.457 1.900 13.776 0.5021 0.0559 -0.1938 + 2093TIP3 H161671 6.444 1.893 13.871 1.2128 1.2860 0.0184 + 2093TIP3 H261672 6.423 1.818 13.741 0.3272 -0.4671 1.1382 + 2094TIP3 OH261673 1.126 10.599 7.605 0.0247 0.2151 0.0928 + 2094TIP3 H161674 1.134 10.683 7.559 -0.4147 0.3897 0.3278 + 2094TIP3 H261675 1.066 10.548 7.550 0.7090 -0.1457 -0.3279 + 2095TIP3 OH261676 7.979 2.789 11.064 -0.0072 -0.3265 -0.1335 + 2095TIP3 H161677 7.955 2.711 11.014 0.4014 -0.6157 0.1167 + 2095TIP3 H261678 7.916 2.792 11.136 -0.9366 0.3875 -0.9388 + 2096TIP3 OH261679 11.233 1.999 10.232 -0.2744 -0.4554 -0.3005 + 2096TIP3 H161680 11.272 1.915 10.258 0.1110 -0.4047 -0.7084 + 2096TIP3 H261681 11.184 2.027 10.309 1.2308 -0.0841 0.5601 + 2097TIP3 OH261682 10.042 2.046 8.924 -0.2337 -0.1501 0.2701 + 2097TIP3 H161683 9.976 2.001 8.976 -1.3028 0.8409 -0.1806 + 2097TIP3 H261684 10.025 2.139 8.939 1.8724 0.1567 1.1318 + 2098TIP3 OH261685 10.678 4.145 12.142 0.2945 -0.0915 -0.3890 + 2098TIP3 H161686 10.697 4.177 12.230 -1.6446 -0.7148 0.3133 + 2098TIP3 H261687 10.761 4.112 12.110 0.8226 -0.9171 1.6688 + 2099TIP3 OH261688 0.872 5.917 13.905 -0.1711 0.2564 0.3494 + 2099TIP3 H161689 0.906 5.828 13.917 0.2689 0.6440 2.2904 + 2099TIP3 H261690 0.948 5.969 13.882 -0.0057 0.5186 1.4357 + 2100TIP3 OH261691 9.449 5.686 14.300 0.2884 0.1928 -0.1589 + 2100TIP3 H161692 9.545 5.689 14.298 0.3349 1.0391 1.5794 + 2100TIP3 H261693 9.424 5.661 14.211 2.0919 0.9213 -0.9163 + 2101TIP3 OH261694 8.548 2.852 10.931 -0.3500 0.4835 0.1405 + 2101TIP3 H161695 8.517 2.762 10.941 0.2599 0.4867 3.3981 + 2101TIP3 H261696 8.643 2.844 10.926 -0.3618 0.8997 -0.8668 + 2102TIP3 OH261697 5.103 5.037 8.847 -0.5790 -0.4890 0.9986 + 2102TIP3 H161698 5.116 5.030 8.941 -0.1962 -0.9566 0.9123 + 2102TIP3 H261699 5.116 4.949 8.813 -0.4400 -0.2772 0.4754 + 2103TIP3 OH261700 1.561 6.365 9.603 0.6148 0.2484 -0.5012 + 2103TIP3 H161701 1.538 6.358 9.510 0.1051 1.8964 -0.5304 + 2103TIP3 H261702 1.477 6.382 9.646 0.9373 0.0992 0.1850 + 2104TIP3 OH261703 10.964 10.948 9.114 1.0287 0.0392 -0.3739 + 2104TIP3 H161704 11.047 10.921 9.155 1.1777 1.3012 0.2019 + 2104TIP3 H261705 10.984 10.955 9.021 1.3498 -0.4363 -0.3451 + 2105TIP3 OH261706 10.996 5.627 13.848 -0.1161 0.5382 -0.1831 + 2105TIP3 H161707 10.902 5.612 13.836 -0.2194 0.5660 0.5390 + 2105TIP3 H261708 11.036 5.599 13.765 -0.6580 -0.3513 -0.1499 + 2106TIP3 OH261709 9.824 0.795 15.453 -0.1313 -0.6572 0.2102 + 2106TIP3 H161710 9.876 0.803 15.533 0.0450 -0.0606 0.0473 + 2106TIP3 H261711 9.808 0.702 15.444 2.9178 -1.2010 -0.9825 + 2107TIP3 OH261712 6.942 2.452 15.986 -0.4794 0.1360 0.2292 + 2107TIP3 H161713 6.958 2.368 15.942 -1.0379 0.2166 -0.1503 + 2107TIP3 H261714 6.846 2.456 15.993 -0.4424 0.6509 0.4226 + 2108TIP3 OH261715 10.744 7.957 12.717 -0.1346 0.9058 0.0224 + 2108TIP3 H161716 10.660 7.997 12.741 -0.9395 0.0247 -1.2258 + 2108TIP3 H261717 10.759 7.986 12.627 1.4998 1.9939 0.6055 + 2109TIP3 OH261718 5.993 3.045 14.177 0.2608 0.1987 0.5765 + 2109TIP3 H161719 5.916 3.044 14.233 0.7611 -0.7392 1.2712 + 2109TIP3 H261720 6.003 3.137 14.151 -1.6457 0.1793 -0.3393 + 2110TIP3 OH261721 10.589 2.716 12.765 -0.5385 -0.1190 -0.6040 + 2110TIP3 H161722 10.574 2.622 12.775 -1.0119 -0.0340 -0.4512 + 2110TIP3 H261723 10.577 2.732 12.671 2.8718 -0.7465 -1.2635 + 2111TIP3 OH261724 9.310 4.169 16.213 0.1901 0.2641 0.0091 + 2111TIP3 H161725 9.348 4.139 16.130 -0.7378 0.8151 -0.6336 + 2111TIP3 H261726 9.384 4.171 16.274 0.4482 -2.6775 -0.0496 + 2112TIP3 OH261727 1.160 2.051 9.092 -0.3088 0.2304 -0.5063 + 2112TIP3 H161728 1.252 2.070 9.078 0.3815 -2.8360 -0.7914 + 2112TIP3 H261729 1.138 2.096 9.174 1.2043 1.5457 -0.7741 + 2113TIP3 OH261730 8.306 9.673 9.578 0.7931 0.3736 -0.0916 + 2113TIP3 H161731 8.392 9.634 9.564 0.6978 -0.1518 0.7006 + 2113TIP3 H261732 8.298 9.678 9.674 -0.9138 -1.5908 -0.0515 + 2114TIP3 OH261733 7.816 11.296 10.954 0.5758 0.0619 0.3603 + 2114TIP3 H161734 7.904 11.327 10.935 1.1070 -2.5291 -2.1421 + 2114TIP3 H261735 7.767 11.312 10.873 0.0964 -2.6800 0.0059 + 2115TIP3 OH261736 0.438 10.002 14.511 -0.7689 0.6297 0.0707 + 2115TIP3 H161737 0.385 10.045 14.445 0.1879 -0.1139 -1.2420 + 2115TIP3 H261738 0.467 10.073 14.569 -0.6504 1.4881 -1.0125 + 2116TIP3 OH261739 1.471 9.133 8.468 0.8111 -0.5494 0.3543 + 2116TIP3 H161740 1.386 9.124 8.424 0.9907 0.9192 -0.3586 + 2116TIP3 H261741 1.449 9.145 8.561 0.1920 0.2601 0.1170 + 2117TIP3 OH261742 4.561 6.319 14.044 -0.2526 0.2260 -0.0594 + 2117TIP3 H161743 4.560 6.251 13.977 0.4958 0.0268 0.1255 + 2117TIP3 H261744 4.588 6.398 13.998 -0.2978 0.2150 -0.1045 + 2118TIP3 OH261745 1.553 2.930 8.973 -0.0561 0.7281 -0.1940 + 2118TIP3 H161746 1.474 2.877 8.970 1.6526 -1.9706 -1.2900 + 2118TIP3 H261747 1.564 2.962 8.884 0.1013 1.1409 -0.0333 + 2119TIP3 OH261748 11.060 4.516 11.667 0.3005 0.1315 -0.0339 + 2119TIP3 H161749 11.045 4.465 11.746 1.9107 -0.4692 -0.0917 + 2119TIP3 H261750 11.034 4.458 11.596 0.7665 -0.0788 -0.0337 + 2120TIP3 OH261751 4.085 3.065 10.404 -0.1246 -0.5290 0.2100 + 2120TIP3 H161752 4.027 3.039 10.333 -1.4857 -0.9114 1.4030 + 2120TIP3 H261753 4.148 2.993 10.411 -1.3070 -1.5651 0.7572 + 2121TIP3 OH261754 11.482 3.119 13.959 0.0948 0.4033 0.3214 + 2121TIP3 H161755 11.563 3.144 14.002 0.5149 -0.6661 0.2078 + 2121TIP3 H261756 11.505 3.115 13.866 -0.4700 1.4586 0.1197 + 2122TIP3 OH261757 5.231 7.301 9.974 0.1827 0.5765 0.6259 + 2122TIP3 H161758 5.232 7.284 10.068 -0.3385 -1.7001 0.2773 + 2122TIP3 H261759 5.140 7.285 9.948 -0.2421 3.4128 0.0282 + 2123TIP3 OH261760 1.930 9.348 7.662 0.2112 -0.2889 -0.0103 + 2123TIP3 H161761 1.865 9.347 7.591 -2.4825 0.4207 2.2702 + 2123TIP3 H261762 1.964 9.258 7.664 -0.4628 -0.6085 -1.4696 + 2124TIP3 OH261763 3.260 3.436 13.407 -0.4269 0.2167 0.3789 + 2124TIP3 H161764 3.314 3.360 13.383 -1.8028 -0.6993 0.0648 + 2124TIP3 H261765 3.292 3.507 13.351 -1.3197 -1.0053 -1.7985 + 2125TIP3 OH261766 1.988 2.990 8.700 0.3244 0.5287 0.3174 + 2125TIP3 H161767 1.992 2.956 8.610 -0.1019 0.1228 0.4491 + 2125TIP3 H261768 1.911 2.948 8.738 -0.4194 1.9082 0.3725 + 2126TIP3 OH261769 7.337 9.676 11.463 -0.3201 -0.0104 -0.4820 + 2126TIP3 H161770 7.425 9.691 11.498 -0.2018 -0.5184 -0.5514 + 2126TIP3 H261771 7.322 9.583 11.475 -0.6689 -0.0110 -0.8927 + 2127TIP3 OH261772 9.123 0.961 11.338 -0.4055 0.1767 0.4336 + 2127TIP3 H161773 9.120 1.025 11.268 -0.4266 0.3545 0.5975 + 2127TIP3 H261774 9.206 0.915 11.326 -1.2769 -1.1222 -0.8858 + 2128TIP3 OH261775 0.338 5.564 13.252 -0.0520 -0.2291 0.7689 + 2128TIP3 H161776 0.346 5.497 13.319 -1.6784 -0.1942 1.0406 + 2128TIP3 H261777 0.350 5.647 13.299 2.2846 -0.2677 0.3805 + 2129TIP3 OH261778 10.830 2.369 12.900 -0.3349 -1.1813 0.3104 + 2129TIP3 H161779 10.883 2.394 12.976 0.5117 -3.2334 0.4779 + 2129TIP3 H261780 10.863 2.422 12.828 -0.1106 -0.2945 1.0550 + 2130TIP3 OH261781 0.678 7.676 15.322 -0.5886 -0.0221 0.0629 + 2130TIP3 H161782 0.664 7.664 15.416 -1.0700 -1.8609 -0.1847 + 2130TIP3 H261783 0.602 7.634 15.281 -0.3839 0.7342 -1.1484 + 2131TIP3 OH261784 0.222 9.877 13.382 0.1131 0.0845 -0.2198 + 2131TIP3 H161785 0.254 9.891 13.471 0.1073 0.0533 -0.2129 + 2131TIP3 H261786 0.127 9.882 13.390 0.1288 0.5744 -0.3107 + 2132TIP3 OH261787 5.149 3.900 12.122 -0.1291 -0.3505 0.4744 + 2132TIP3 H161788 5.209 3.967 12.088 1.1302 -0.6238 2.0494 + 2132TIP3 H261789 5.167 3.822 12.069 0.5892 -0.2962 0.6309 + 2133TIP3 OH261790 10.607 2.818 8.856 -0.0558 -0.0483 -0.0126 + 2133TIP3 H161791 10.696 2.849 8.838 -1.2398 1.9731 -2.9720 + 2133TIP3 H261792 10.558 2.897 8.879 -1.5744 -0.8080 -0.5158 + 2134TIP3 OH261793 8.819 6.897 10.167 0.0442 -0.3234 -0.0184 + 2134TIP3 H161794 8.801 6.825 10.107 -0.2280 0.0436 -0.3832 + 2134TIP3 H261795 8.908 6.926 10.145 -0.1801 0.0264 -0.4719 + 2135TIP3 OH261796 10.375 9.392 12.020 -0.6210 -0.0030 -0.3646 + 2135TIP3 H161797 10.305 9.427 11.965 -1.2533 -2.0717 -0.9878 + 2135TIP3 H261798 10.404 9.313 11.974 -1.2783 -1.9191 2.3109 + 2136TIP3 OH261799 5.644 7.491 12.754 -0.6362 -0.0305 0.0740 + 2136TIP3 H161800 5.702 7.505 12.828 0.9064 -0.5732 -0.9729 + 2136TIP3 H261801 5.598 7.409 12.774 1.6656 -1.5940 -0.6500 + 2137TIP3 OH261802 7.210 10.142 12.036 -0.3622 0.3083 0.0874 + 2137TIP3 H161803 7.122 10.182 12.038 -0.4665 0.0499 1.1004 + 2137TIP3 H261804 7.223 10.118 11.945 -1.2858 0.4898 -0.1037 + 2138TIP3 OH261805 8.636 11.348 7.968 -0.8777 0.0265 -0.4112 + 2138TIP3 H161806 8.638 11.301 7.885 0.6125 2.2088 -1.7183 + 2138TIP3 H261807 8.543 11.370 7.981 -1.1913 -0.7470 -1.2395 + 2139TIP3 OH261808 2.267 5.343 12.453 -0.3348 -0.0352 0.1322 + 2139TIP3 H161809 2.310 5.421 12.420 -0.8539 0.4933 0.6801 + 2139TIP3 H261810 2.233 5.368 12.539 -1.3390 -0.5674 -0.0838 + 2140TIP3 OH261811 6.375 10.889 12.490 0.0783 0.0804 0.0436 + 2140TIP3 H161812 6.332 10.974 12.499 -0.1478 -0.0101 -0.1775 + 2140TIP3 H261813 6.468 10.908 12.505 0.0512 0.3969 -0.1727 + 2141TIP3 OH261814 9.239 3.123 12.560 0.1387 -1.0357 0.1748 + 2141TIP3 H161815 9.146 3.101 12.557 -0.0114 -0.4136 0.0486 + 2141TIP3 H261816 9.250 3.191 12.492 0.6197 -0.8791 0.4023 + 2142TIP3 OH261817 1.892 1.338 10.845 -0.5087 0.2825 -0.3305 + 2142TIP3 H161818 1.941 1.386 10.777 2.7575 0.4381 1.8951 + 2142TIP3 H261819 1.849 1.407 10.895 -0.5876 0.4002 -0.5567 + 2143TIP3 OH261820 10.663 6.061 13.210 -0.6102 -0.1592 0.1965 + 2143TIP3 H161821 10.630 5.974 13.189 -2.0367 0.0348 1.4684 + 2143TIP3 H261822 10.720 6.046 13.286 -2.3432 0.1813 1.6469 + 2144TIP3 OH261823 10.766 0.730 8.938 -0.2565 -0.1320 -0.0356 + 2144TIP3 H161824 10.701 0.799 8.948 0.4129 0.1613 3.6686 + 2144TIP3 H261825 10.743 0.665 9.003 2.4910 -0.5262 0.6832 + 2145TIP3 OH261826 4.230 1.759 12.235 -0.0426 0.2738 -0.2471 + 2145TIP3 H161827 4.143 1.751 12.195 -0.7985 1.0994 1.1564 + 2145TIP3 H261828 4.213 1.776 12.328 1.6354 -0.0823 0.1680 + 2146TIP3 OH261829 10.786 2.356 10.001 -0.2609 -0.6745 -0.8553 + 2146TIP3 H161830 10.757 2.346 10.092 2.1112 -0.5655 -0.0072 + 2146TIP3 H261831 10.820 2.445 9.997 0.4069 -0.9514 -1.6111 + 2147TIP3 OH261832 10.474 8.540 12.491 0.1371 -0.2273 -0.0753 + 2147TIP3 H161833 10.388 8.532 12.449 0.7612 -0.7352 -1.3137 + 2147TIP3 H261834 10.457 8.588 12.572 -1.1172 0.8066 -0.9076 + 2148TIP3 OH261835 1.811 5.821 11.261 -0.1925 0.6280 0.6770 + 2148TIP3 H161836 1.731 5.784 11.297 -0.6845 0.9401 -0.0619 + 2148TIP3 H261837 1.787 5.849 11.172 0.7671 0.6006 0.3907 + 2149TIP3 OH261838 0.395 1.166 14.262 0.4872 0.1187 0.0832 + 2149TIP3 H161839 0.369 1.084 14.303 -0.9558 1.0152 1.0545 + 2149TIP3 H261840 0.315 1.218 14.261 1.4147 1.5878 -0.3379 + 2150TIP3 OH261841 4.253 10.325 14.637 0.3243 -0.1145 -0.0010 + 2150TIP3 H161842 4.163 10.312 14.609 0.2971 -1.3355 0.5853 + 2150TIP3 H261843 4.294 10.239 14.626 1.0939 0.1294 0.8450 + 2151TIP3 OH261844 1.440 0.989 15.407 0.1268 -0.3062 -0.0532 + 2151TIP3 H161845 1.391 0.931 15.348 1.8169 -2.0681 0.1714 + 2151TIP3 H261846 1.372 1.033 15.458 -1.2722 -2.0737 -0.2491 + 2152TIP3 OH261847 1.028 10.555 12.235 0.0203 0.0224 0.7518 + 2152TIP3 H161848 1.014 10.465 12.207 -0.8664 -0.4597 2.5419 + 2152TIP3 H261849 0.973 10.564 12.314 0.9607 1.7709 1.2664 + 2153TIP3 OH261850 5.501 2.853 13.437 -0.3823 0.0735 0.7672 + 2153TIP3 H161851 5.524 2.809 13.519 1.2068 2.9498 1.9841 + 2153TIP3 H261852 5.569 2.826 13.375 -0.2915 -0.3016 1.0247 + 2154TIP3 OH261853 0.074 0.665 14.929 -0.2269 -0.2893 0.4265 + 2154TIP3 H161854 -0.009 0.709 14.911 0.2687 -0.2648 -2.1630 + 2154TIP3 H261855 0.131 0.734 14.963 -1.0759 -0.2038 1.7606 + 2155TIP3 OH261856 11.305 3.759 8.079 0.1933 0.4733 -0.1484 + 2155TIP3 H161857 11.336 3.754 8.170 0.8387 1.1970 -0.3225 + 2155TIP3 H261858 11.233 3.821 8.082 -0.8478 -0.6925 0.1315 + 2156TIP3 OH261859 0.107 2.279 14.587 -0.4069 0.3179 0.3951 + 2156TIP3 H161860 0.033 2.250 14.534 -0.3031 0.4601 0.1713 + 2156TIP3 H261861 0.112 2.374 14.573 -1.3314 0.6207 1.8584 + 2157TIP3 OH261862 5.474 9.032 10.451 -0.0011 -0.3117 -0.0483 + 2157TIP3 H161863 5.505 9.094 10.518 -0.1920 -0.2350 -0.0294 + 2157TIP3 H261864 5.403 8.984 10.494 0.2203 -0.6184 -0.0294 + 2158TIP3 OH261865 3.550 9.415 7.883 -0.4590 0.3126 -0.4093 + 2158TIP3 H161866 3.539 9.509 7.869 0.6159 0.6454 0.8151 + 2158TIP3 H261867 3.503 9.397 7.964 -0.3500 -0.1249 -0.4406 + 2159TIP3 OH261868 8.351 7.616 14.121 -0.2642 0.3025 0.6637 + 2159TIP3 H161869 8.287 7.545 14.115 -0.9760 0.9783 -0.0398 + 2159TIP3 H261870 8.309 7.681 14.178 0.3222 0.2226 1.1913 + 2160TIP3 OH261871 0.482 5.649 14.790 0.1249 -0.0320 -0.6418 + 2160TIP3 H161872 0.444 5.650 14.878 1.4488 -0.4051 -0.0484 + 2160TIP3 H261873 0.455 5.565 14.753 2.2356 -1.3784 0.6575 + 2161TIP3 OH261874 7.111 0.920 9.995 0.1465 -0.4705 0.1040 + 2161TIP3 H161875 7.075 0.955 10.077 1.4546 1.0826 0.0644 + 2161TIP3 H261876 7.092 0.826 9.999 -0.3744 -0.3288 1.8937 + 2162TIP3 OH261877 5.995 11.689 10.667 0.4154 0.6652 0.3061 + 2162TIP3 H161878 5.935 11.713 10.596 1.0072 -0.5845 -0.6493 + 2162TIP3 H261879 5.947 11.626 10.720 1.1082 -0.9235 -0.8970 + 2163TIP3 OH261880 4.827 5.517 11.801 0.2135 0.4890 -0.1449 + 2163TIP3 H161881 4.906 5.520 11.855 -0.0970 1.7587 0.2794 + 2163TIP3 H261882 4.795 5.427 11.808 0.8827 0.3160 0.7527 + 2164TIP3 OH261883 4.092 10.507 12.257 -0.2778 0.0648 0.1837 + 2164TIP3 H161884 4.015 10.547 12.216 0.1727 0.9770 0.1917 + 2164TIP3 H261885 4.141 10.470 12.184 0.4752 1.6057 -0.1480 + 2165TIP3 OH261886 2.020 5.767 11.450 0.5064 -0.0289 -0.1503 + 2165TIP3 H161887 1.967 5.748 11.527 -0.3194 0.9660 -0.4571 + 2165TIP3 H261888 1.957 5.773 11.378 1.1305 0.2756 -0.6818 + 2166TIP3 OH261889 6.335 0.068 15.547 0.2712 0.1165 -0.2302 + 2166TIP3 H161890 6.287 0.012 15.608 0.7205 0.5458 0.5463 + 2166TIP3 H261891 6.277 0.143 15.533 0.0577 -0.1069 -0.5310 + 2167TIP3 OH261892 4.137 4.506 11.614 0.6833 0.1530 0.3835 + 2167TIP3 H161893 4.156 4.584 11.667 -0.6752 -0.4062 1.7695 + 2167TIP3 H261894 4.085 4.539 11.541 -0.4691 0.4986 1.3239 + 2168TIP3 OH261895 11.642 10.114 13.857 -0.0336 -0.2057 0.4911 + 2168TIP3 H161896 11.697 10.072 13.790 2.5797 1.3301 1.5369 + 2168TIP3 H261897 11.601 10.187 13.811 -1.1621 -1.2618 -0.2560 + 2169TIP3 OH261898 1.301 1.062 10.986 0.5348 0.5634 0.4561 + 2169TIP3 H161899 1.275 0.972 10.967 1.4504 0.2520 0.6243 + 2169TIP3 H261900 1.249 1.115 10.926 -0.9875 0.0337 1.2686 + 2170TIP3 OH261901 9.225 7.083 14.239 0.1623 -0.8279 -0.4099 + 2170TIP3 H161902 9.301 7.048 14.193 1.9226 -0.8484 2.2824 + 2170TIP3 H261903 9.248 7.077 14.332 -1.8564 2.0183 0.4294 + 2171TIP3 OH261904 6.564 11.300 15.253 0.2453 0.6942 -0.0765 + 2171TIP3 H161905 6.591 11.256 15.172 -0.5859 -0.3075 0.1689 + 2171TIP3 H261906 6.592 11.391 15.241 2.4320 0.0310 -0.3984 + 2172TIP3 OH261907 6.170 2.181 15.071 -0.3919 -0.0138 0.2588 + 2172TIP3 H161908 6.185 2.217 15.159 -0.5553 -0.5210 0.4965 + 2172TIP3 H261909 6.089 2.223 15.041 -0.5501 -0.1383 0.5114 + 2173TIP3 OH261910 2.906 3.156 13.763 0.1371 0.1974 0.2231 + 2173TIP3 H161911 2.969 3.220 13.727 0.5029 0.2925 1.0172 + 2173TIP3 H261912 2.850 3.134 13.688 2.9537 -2.2216 -1.3929 + 2174TIP3 OH261913 3.038 9.571 13.317 -0.0839 -0.2985 0.1914 + 2174TIP3 H161914 3.032 9.576 13.412 -0.5830 2.5629 0.0807 + 2174TIP3 H261915 3.111 9.628 13.294 0.1233 -1.0541 -1.1719 + 2175TIP3 OH261916 6.724 0.942 10.179 0.0684 0.4312 0.0653 + 2175TIP3 H161917 6.670 0.966 10.103 0.2348 0.1297 -0.1494 + 2175TIP3 H261918 6.679 0.866 10.217 0.7127 -0.2538 -0.5201 + 2176TIP3 OH261919 6.126 7.783 12.751 0.1385 -0.5103 -0.3661 + 2176TIP3 H161920 6.143 7.708 12.695 0.4724 1.1591 -2.6529 + 2176TIP3 H261921 6.037 7.769 12.784 -0.6527 -0.9077 -2.4972 + 2177TIP3 OH261922 6.189 8.734 16.170 -0.0015 -0.5255 1.1910 + 2177TIP3 H161923 6.151 8.658 16.214 0.3786 -0.0503 2.3892 + 2177TIP3 H261924 6.257 8.697 16.113 -0.3326 -1.1367 1.1834 + 2178TIP3 OH261925 5.006 8.656 12.897 -0.0046 0.3198 0.2452 + 2178TIP3 H161926 5.017 8.662 12.992 -1.4570 1.2677 0.3935 + 2178TIP3 H261927 4.943 8.585 12.885 1.9684 -1.4476 -0.2168 + 2179TIP3 OH261928 5.703 11.461 11.370 0.0456 -0.3702 0.1914 + 2179TIP3 H161929 5.787 11.440 11.328 -0.1726 -2.4884 0.6822 + 2179TIP3 H261930 5.702 11.407 11.449 -1.0222 0.9925 1.1556 + 2180TIP3 OH261931 4.525 10.602 12.068 0.2283 -0.1667 0.0786 + 2180TIP3 H161932 4.458 10.538 12.046 1.6026 -0.7842 -2.7575 + 2180TIP3 H261933 4.525 10.663 11.994 1.8582 0.6060 0.6640 + 2181TIP3 OH261934 5.355 6.385 10.860 0.2758 -0.0050 -0.3545 + 2181TIP3 H161935 5.288 6.391 10.792 -0.5026 1.0479 0.4603 + 2181TIP3 H261936 5.359 6.292 10.883 -0.9998 -0.0748 -0.3500 + 2182TIP3 OH261937 11.081 7.824 8.431 -0.4199 0.0319 -0.1971 + 2182TIP3 H161938 11.114 7.866 8.510 -0.6442 0.1414 -0.1615 + 2182TIP3 H261939 11.124 7.739 8.428 -0.6295 -0.0859 0.1897 + 2183TIP3 OH261940 2.305 7.159 11.428 0.1791 0.3114 0.0376 + 2183TIP3 H161941 2.381 7.101 11.426 -0.4639 -0.5343 -0.8243 + 2183TIP3 H261942 2.302 7.198 11.340 0.2115 1.1307 0.3950 + 2184TIP3 OH261943 9.044 1.216 9.429 -0.2956 -0.4027 -0.3399 + 2184TIP3 H161944 9.091 1.165 9.495 -1.5884 -1.2082 0.0020 + 2184TIP3 H261945 8.983 1.270 9.479 1.2456 1.7901 -0.6677 + 2185TIP3 OH261946 8.037 10.318 12.101 0.6633 -0.0104 -0.0281 + 2185TIP3 H161947 8.073 10.404 12.121 3.9070 -1.7817 3.0441 + 2185TIP3 H261948 8.102 10.278 12.044 -0.3620 -0.7176 -0.7237 + 2186TIP3 OH261949 0.788 6.481 14.906 -0.0922 -1.0864 -0.4802 + 2186TIP3 H161950 0.755 6.482 14.816 -0.9164 1.5168 -0.2408 + 2186TIP3 H261951 0.709 6.472 14.960 0.1591 -0.5633 -0.0092 + 2187TIP3 OH261952 0.687 0.061 11.604 -0.2571 0.1407 0.7520 + 2187TIP3 H161953 0.613 0.120 11.617 -1.4582 -1.4091 1.1750 + 2187TIP3 H261954 0.735 0.065 11.686 0.5687 1.6770 0.2382 + 2188TIP3 OH261955 1.151 0.346 7.899 0.3897 0.4885 -0.2764 + 2188TIP3 H161956 1.150 0.258 7.935 -0.6890 0.4059 -0.4746 + 2188TIP3 H261957 1.170 0.403 7.974 -0.8468 0.2355 0.2525 + 2189TIP3 OH261958 1.997 1.594 12.555 -0.3509 0.4625 0.0029 + 2189TIP3 H161959 1.962 1.680 12.533 0.7861 0.5441 -1.6320 + 2189TIP3 H261960 2.070 1.613 12.615 -0.8661 0.5439 0.6083 + 2190TIP3 OH261961 9.165 10.182 14.819 0.2670 0.1872 -0.6490 + 2190TIP3 H161962 9.139 10.199 14.729 0.1694 -0.0220 -0.6601 + 2190TIP3 H261963 9.119 10.101 14.843 0.9901 -0.2492 -0.7071 + 2191TIP3 OH261964 9.234 1.254 14.699 -0.1957 -0.0022 -0.5513 + 2191TIP3 H161965 9.315 1.203 14.699 -1.9408 -3.1379 1.1197 + 2191TIP3 H261966 9.227 1.289 14.610 2.1995 -0.9327 -1.1813 + 2192TIP3 OH261967 8.107 9.291 15.578 0.2691 0.5010 0.0289 + 2192TIP3 H161968 8.047 9.257 15.512 0.3056 0.4605 0.0162 + 2192TIP3 H261969 8.073 9.378 15.599 0.9909 1.0508 -0.9977 + 2193TIP3 OH261970 11.488 11.696 10.524 0.6370 -0.0550 0.2564 + 2193TIP3 H161971 11.400 11.664 10.542 1.1220 -1.1626 0.7785 + 2193TIP3 H261972 11.534 11.687 10.607 1.5788 -0.6557 -0.3087 + 2194TIP3 OH261973 2.556 10.306 11.598 0.1551 -0.4847 -0.3566 + 2194TIP3 H161974 2.527 10.244 11.531 0.5360 -0.3789 -0.6242 + 2194TIP3 H261975 2.605 10.251 11.661 1.4085 -0.3132 -1.1454 + 2195TIP3 OH261976 4.482 2.715 7.356 -0.1652 0.5543 -0.3430 + 2195TIP3 H161977 4.405 2.739 7.304 -0.8308 -1.2365 -0.2444 + 2195TIP3 H261978 4.533 2.658 7.299 -0.5691 -0.8894 0.6749 + 2196TIP3 OH261979 10.191 4.679 10.193 0.2931 0.0462 -0.3091 + 2196TIP3 H161980 10.232 4.761 10.220 -1.1121 0.9081 -0.6960 + 2196TIP3 H261981 10.130 4.659 10.264 0.4911 -0.5799 -0.3077 + 2197TIP3 OH261982 9.522 5.334 10.893 -0.7846 0.2184 0.2176 + 2197TIP3 H161983 9.499 5.329 10.986 -0.4835 4.6194 0.7009 + 2197TIP3 H261984 9.438 5.334 10.848 -1.0744 0.7537 0.7357 + 2198TIP3 OH261985 0.846 2.353 14.180 -0.0214 -0.0196 -0.3784 + 2198TIP3 H161986 0.808 2.295 14.245 1.4851 1.1207 1.6478 + 2198TIP3 H261987 0.940 2.344 14.192 0.2598 1.9988 -0.7263 + 2199TIP3 OH261988 11.380 2.911 15.947 -0.1232 0.3674 0.7080 + 2199TIP3 H161989 11.470 2.893 15.922 -0.3083 0.4681 -0.0698 + 2199TIP3 H261990 11.351 2.833 15.994 0.2175 0.1370 0.5363 + 2200TIP3 OH261991 3.735 6.079 12.558 -0.4149 0.2177 0.2760 + 2200TIP3 H161992 3.767 6.003 12.509 2.8347 2.4577 -1.4744 + 2200TIP3 H261993 3.652 6.101 12.516 -0.5878 -1.3759 -0.2784 + 2201TIP3 OH261994 10.115 8.676 12.898 0.3872 0.5725 0.5721 + 2201TIP3 H161995 10.176 8.716 12.835 -0.4402 -0.4686 -0.9521 + 2201TIP3 H261996 10.054 8.747 12.920 0.7688 0.9848 0.3333 + 2202TIP3 OH261997 10.320 4.197 13.811 -0.0269 0.0509 0.3317 + 2202TIP3 H161998 10.298 4.127 13.873 -0.7028 1.0109 1.2286 + 2202TIP3 H261999 10.364 4.153 13.739 -1.4682 -1.4552 0.3118 + 2203TIP3 OH262000 7.249 7.854 15.847 0.2872 0.4056 -0.1945 + 2203TIP3 H162001 7.304 7.795 15.899 0.0127 -0.1599 -0.5315 + 2203TIP3 H262002 7.168 7.863 15.898 0.7866 1.4559 0.4341 + 2204TIP3 OH262003 5.877 0.981 14.716 0.5859 0.0943 0.0522 + 2204TIP3 H162004 5.845 1.012 14.800 1.9035 1.1241 0.2096 + 2204TIP3 H262005 5.800 0.945 14.672 -1.1030 3.5235 -0.0898 + 2205TIP3 OH262006 3.650 0.038 13.859 0.1236 0.0848 0.1964 + 2205TIP3 H162007 3.717 0.105 13.872 0.1958 -0.1218 0.9427 + 2205TIP3 H262008 3.604 0.034 13.943 -0.8807 0.2817 -0.3316 + 2206TIP3 OH262009 3.568 1.951 9.147 -0.3387 -0.3703 -0.3827 + 2206TIP3 H162010 3.631 2.009 9.190 -0.2656 0.2717 -1.3080 + 2206TIP3 H262011 3.483 1.992 9.163 -0.3378 -0.2736 -0.6225 + 2207TIP3 OH262012 8.368 1.571 12.968 -0.6853 -0.1224 0.0787 + 2207TIP3 H162013 8.421 1.643 12.932 0.0834 -0.1894 1.0210 + 2207TIP3 H262014 8.309 1.614 13.030 -0.4155 -0.2660 0.4383 + 2208TIP3 OH262015 1.614 8.356 11.851 -0.1773 -0.2745 -0.3070 + 2208TIP3 H162016 1.593 8.408 11.773 -2.1953 0.9135 0.9086 + 2208TIP3 H262017 1.538 8.369 11.909 0.1706 -2.9917 0.9208 + 2209TIP3 OH262018 10.659 7.408 14.243 -0.0498 -0.2562 0.3091 + 2209TIP3 H162019 10.674 7.386 14.151 -1.9307 0.1746 -0.1532 + 2209TIP3 H262020 10.630 7.499 14.241 -0.5491 -0.3804 1.2888 + 2210TIP3 OH262021 6.823 3.487 9.841 -0.1603 0.3509 0.3185 + 2210TIP3 H162022 6.802 3.403 9.801 -1.1013 0.8568 -0.2961 + 2210TIP3 H262023 6.739 3.531 9.851 0.4439 1.9337 -0.9982 + 2211TIP3 OH262024 4.626 0.630 11.396 -0.1897 0.2822 0.2203 + 2211TIP3 H162025 4.579 0.651 11.316 -0.1777 -0.0869 0.1134 + 2211TIP3 H262026 4.664 0.713 11.425 -0.7284 0.5462 0.1933 + 2212TIP3 OH262027 7.807 0.374 11.796 -0.0987 0.4877 0.4501 + 2212TIP3 H162028 7.717 0.343 11.806 -0.1614 0.6726 0.4497 + 2212TIP3 H262029 7.805 0.464 11.827 -0.1653 0.8715 -0.6193 + 2213TIP3 OH262030 6.908 3.906 13.086 -0.6828 -0.4744 -0.0812 + 2213TIP3 H162031 6.986 3.889 13.032 -1.4339 0.7799 -1.6552 + 2213TIP3 H262032 6.857 3.826 13.080 -0.6432 -0.4433 -1.0961 + 2214TIP3 OH262033 10.975 4.258 9.994 0.3776 0.5508 -0.0801 + 2214TIP3 H162034 10.993 4.218 9.909 0.5278 2.1513 -0.8548 + 2214TIP3 H262035 10.891 4.222 10.021 -0.2209 0.8330 -1.4674 + 2215TIP3 OH262036 6.115 5.291 11.046 -0.7651 -0.0248 0.6867 + 2215TIP3 H162037 6.076 5.289 10.959 -0.2082 -0.0747 0.4298 + 2215TIP3 H262038 6.177 5.364 11.043 -1.6440 0.7836 1.4469 + 2216TIP3 OH262039 10.663 9.489 10.860 0.5953 -0.0537 0.3283 + 2216TIP3 H162040 10.673 9.578 10.827 1.0478 -0.1685 0.1578 + 2216TIP3 H262041 10.720 9.485 10.937 -0.0666 0.0568 0.8354 + 2217TIP3 OH262042 1.797 10.677 10.765 0.1601 -0.3592 -0.2152 + 2217TIP3 H162043 1.856 10.714 10.830 0.3721 1.0655 -1.1792 + 2217TIP3 H262044 1.853 10.621 10.711 0.1831 -0.7321 0.1885 + 2218TIP3 OH262045 2.159 10.345 9.333 -0.3697 0.2086 0.3913 + 2218TIP3 H162046 2.230 10.322 9.273 0.1988 2.5895 0.0493 + 2218TIP3 H262047 2.094 10.388 9.279 -1.4181 -0.6273 0.9587 + 2219TIP3 OH262048 5.556 5.899 10.420 -0.3159 0.0717 0.2759 + 2219TIP3 H162049 5.507 5.965 10.371 0.2902 -0.8604 -1.6838 + 2219TIP3 H262050 5.490 5.856 10.474 -0.9728 1.2610 0.4621 + 2220TIP3 OH262051 6.838 11.376 8.990 0.4840 0.7117 0.0418 + 2220TIP3 H162052 6.784 11.326 8.929 2.4395 -0.8292 -0.5385 + 2220TIP3 H262053 6.907 11.414 8.936 2.1051 -0.4603 1.1754 + 2221TIP3 OH262054 8.896 5.108 13.112 -0.1978 -0.4486 0.0377 + 2221TIP3 H162055 8.831 5.047 13.148 -0.7957 0.3073 0.2620 + 2221TIP3 H262056 8.893 5.183 13.171 -0.8092 0.5910 -1.2808 + 2222TIP3 OH262057 9.529 2.574 8.895 -0.2731 0.3016 -0.1203 + 2222TIP3 H162058 9.456 2.515 8.915 0.4973 -0.4211 0.6213 + 2222TIP3 H262059 9.532 2.576 8.799 -0.6705 -0.4196 -0.1561 + 2223TIP3 OH262060 3.103 6.391 14.820 0.7433 -0.2065 -0.5789 + 2223TIP3 H162061 3.187 6.429 14.793 1.5328 -0.9357 0.7103 + 2223TIP3 H262062 3.040 6.424 14.756 2.0036 0.3852 -1.5756 + 2224TIP3 OH262063 11.099 9.933 14.086 0.9684 -0.3201 0.2780 + 2224TIP3 H162064 11.017 9.894 14.117 1.4962 -0.3367 1.7357 + 2224TIP3 H262065 11.094 10.024 14.114 2.1356 -0.7104 1.8931 + 2225TIP3 OH262066 8.922 9.324 14.543 0.9629 -0.1165 -0.3508 + 2225TIP3 H162067 8.937 9.230 14.557 0.4126 -0.0817 0.5847 + 2225TIP3 H262068 8.995 9.352 14.489 1.4920 -0.9594 -0.0953 + 2226TIP3 OH262069 3.053 10.603 11.982 0.3217 -0.6460 0.1682 + 2226TIP3 H162070 3.139 10.641 11.962 -0.2849 0.1935 -0.9344 + 2226TIP3 H262071 3.012 10.591 11.897 -0.9391 -0.3699 0.7137 + 2227TIP3 OH262072 8.160 9.565 10.248 -0.1876 0.1558 0.4283 + 2227TIP3 H162073 8.150 9.529 10.336 -0.0496 -2.2721 -0.4789 + 2227TIP3 H262074 8.122 9.499 10.191 2.8170 -0.0137 -1.5992 + 2228TIP3 OH262075 2.833 7.088 10.264 0.2625 0.6771 0.9783 + 2228TIP3 H162076 2.863 7.178 10.279 0.5816 0.5518 1.0977 + 2228TIP3 H262077 2.741 7.089 10.291 0.4285 0.8178 1.5589 + 2229TIP3 OH262078 6.633 11.247 7.778 -0.1739 -0.2041 0.0611 + 2229TIP3 H162079 6.566 11.224 7.714 0.1714 -0.7617 -0.1050 + 2229TIP3 H262080 6.598 11.325 7.822 -0.8829 -0.4266 -0.0930 + 2230TIP3 OH262081 9.385 4.058 11.125 0.0948 0.5196 0.4007 + 2230TIP3 H162082 9.300 4.091 11.153 0.1332 0.1903 0.9209 + 2230TIP3 H262083 9.420 4.126 11.068 -0.7634 0.4010 -0.2799 + 2231TIP3 OH262084 11.630 1.058 10.107 -0.0366 0.6668 0.0197 + 2231TIP3 H162085 11.681 1.128 10.147 -0.8016 1.0584 0.3333 + 2231TIP3 H262086 11.598 1.007 10.182 0.8702 -0.2858 -0.2170 + 2232TIP3 OH262087 1.401 7.952 14.966 0.2714 0.6769 -0.6741 + 2232TIP3 H162088 1.430 7.939 15.057 -1.2255 1.8950 0.0378 + 2232TIP3 H262089 1.316 7.908 14.962 0.6113 0.0978 -1.6847 + 2233TIP3 OH262090 11.310 8.541 11.997 0.0204 -0.5443 0.6976 + 2233TIP3 H162091 11.270 8.514 11.915 -0.2065 -0.5473 0.8096 + 2233TIP3 H262092 11.254 8.611 12.030 -0.6442 -1.4395 1.5045 + 2234TIP3 OH262093 3.156 9.411 14.296 -0.2249 1.2674 0.3289 + 2234TIP3 H162094 3.117 9.497 14.283 0.3971 1.6847 1.1513 + 2234TIP3 H262095 3.090 9.362 14.345 -1.1971 0.7683 -1.4124 + 2235TIP3 OH262096 10.563 3.989 12.493 0.1481 0.7829 -0.0571 + 2235TIP3 H162097 10.606 3.914 12.535 -0.4327 -0.5486 -1.7640 + 2235TIP3 H262098 10.513 4.030 12.564 -0.7622 -1.3530 0.6166 + 2236TIP3 OH262099 1.716 7.200 12.965 0.4576 -0.3791 0.0276 + 2236TIP3 H162100 1.666 7.141 13.022 0.0810 0.6885 0.8587 + 2236TIP3 H262101 1.798 7.215 13.013 0.7094 -0.5248 -0.3568 + 2237TIP3 OH262102 0.329 8.963 10.027 0.8202 -0.1744 0.0087 + 2237TIP3 H162103 0.362 8.991 9.941 0.9185 -0.5983 -0.0935 + 2237TIP3 H262104 0.236 8.948 10.013 1.2572 -2.5922 -0.6469 + 2238TIP3 OH262105 10.647 9.260 9.085 -0.0169 0.0273 -0.0801 + 2238TIP3 H162106 10.627 9.353 9.095 -0.6316 0.0708 -1.4279 + 2238TIP3 H262107 10.743 9.256 9.088 -0.0134 0.3047 2.6678 + 2239TIP3 OH262108 8.903 7.743 12.218 -0.5375 -0.1591 -0.1986 + 2239TIP3 H162109 8.990 7.705 12.206 -0.3435 0.0230 0.5646 + 2239TIP3 H262110 8.851 7.671 12.254 -0.4757 -0.0265 0.1557 + 2240TIP3 OH262111 4.164 0.656 15.533 -0.5257 -0.2872 -0.3975 + 2240TIP3 H162112 4.228 0.585 15.527 -1.4526 -1.0283 -1.8541 + 2240TIP3 H262113 4.080 0.615 15.516 -1.2694 0.8996 0.2586 + 2241TIP3 OH262114 8.930 3.726 14.580 -0.2268 0.5868 -0.4361 + 2241TIP3 H162115 8.845 3.763 14.553 -2.0586 -2.2221 1.0192 + 2241TIP3 H262116 8.947 3.766 14.665 -0.7432 0.2214 -0.1579 + 2242TIP3 OH262117 10.734 4.531 11.491 -0.0763 0.0641 -0.1414 + 2242TIP3 H162118 10.741 4.592 11.564 -0.1538 1.6841 -1.4194 + 2242TIP3 H262119 10.659 4.563 11.441 -0.6941 -1.6598 -0.3584 + 2243TIP3 OH262120 8.680 9.650 12.810 0.4014 -0.1382 0.3112 + 2243TIP3 H162121 8.587 9.673 12.807 0.9583 2.6398 1.3573 + 2243TIP3 H262122 8.704 9.660 12.902 1.1824 -3.6611 0.6200 + 2244TIP3 OH262123 6.733 1.905 10.120 -0.9810 -0.2468 -0.3929 + 2244TIP3 H162124 6.689 1.821 10.111 -1.5007 -0.2287 1.5447 + 2244TIP3 H262125 6.825 1.883 10.132 -1.0512 -0.5029 -0.3262 + 2245TIP3 OH262126 7.729 1.428 12.890 0.1719 -0.3854 -0.3506 + 2245TIP3 H162127 7.708 1.343 12.929 0.5703 -0.2004 0.3038 + 2245TIP3 H262128 7.673 1.435 12.813 -0.5903 -0.8087 0.1500 + 2246TIP3 OH262129 3.738 5.126 8.831 -0.0566 0.2265 -0.2603 + 2246TIP3 H162130 3.722 5.064 8.901 0.2601 -1.2320 -1.4205 + 2246TIP3 H262131 3.660 5.183 8.830 0.0241 0.3905 1.3440 + 2247TIP3 OH262132 10.465 7.734 12.955 -0.4736 -0.3324 0.2517 + 2247TIP3 H162133 10.417 7.660 12.994 0.1999 -0.5669 0.6657 + 2247TIP3 H262134 10.422 7.750 12.871 1.0355 -3.0118 -1.1685 + 2248TIP3 OH262135 6.203 3.888 12.499 0.0599 -0.4808 0.2260 + 2248TIP3 H162136 6.171 3.907 12.411 0.2326 0.4348 0.3532 + 2248TIP3 H262137 6.148 3.816 12.530 -0.2118 -0.5934 -0.5055 + 2249TIP3 OH262138 5.468 8.029 10.578 -0.0376 -0.2803 -0.3111 + 2249TIP3 H162139 5.435 8.047 10.666 0.1889 -0.1172 -0.2566 + 2249TIP3 H262140 5.562 8.012 10.592 -0.0504 -0.4996 -0.4908 + 2250TIP3 OH262141 6.000 11.056 14.282 0.2469 0.7047 -0.0424 + 2250TIP3 H162142 6.087 11.072 14.246 0.2439 -2.0198 -1.5306 + 2250TIP3 H262143 6.015 10.989 14.349 -0.5129 1.5822 1.0459 + 2251TIP3 OH262144 10.565 11.669 13.395 -0.4612 0.5869 0.0272 + 2251TIP3 H162145 10.504 11.697 13.463 -1.7313 -0.3154 -0.7026 + 2251TIP3 H262146 10.559 11.574 13.395 -0.7622 0.5684 -1.5547 + 2252TIP3 OH262147 9.499 0.407 15.370 0.2709 0.0770 -0.2347 + 2252TIP3 H162148 9.426 0.441 15.422 0.2562 0.6107 -0.5967 + 2252TIP3 H262149 9.475 0.424 15.279 0.6372 -0.1692 -0.3815 + 2253TIP3 OH262150 7.745 6.198 12.913 0.2754 0.0941 -0.1686 + 2253TIP3 H162151 7.685 6.229 12.845 0.9904 -1.1953 -1.4480 + 2253TIP3 H262152 7.709 6.232 12.994 -2.4234 -0.9489 -0.8331 + 2254TIP3 OH262153 0.506 3.921 12.947 -0.0520 -0.2479 -0.4855 + 2254TIP3 H162154 0.429 3.880 12.988 0.1067 -0.3782 -0.3173 + 2254TIP3 H262155 0.535 3.858 12.882 1.6226 -1.5122 1.3706 + 2255TIP3 OH262156 7.710 2.459 8.902 0.7465 0.0856 0.0294 + 2255TIP3 H162157 7.645 2.390 8.913 0.1940 0.2685 -1.7461 + 2255TIP3 H262158 7.794 2.413 8.904 0.4304 -0.5094 -0.2042 + 2256TIP3 OH262159 7.471 1.378 8.762 0.4131 0.0522 0.4079 + 2256TIP3 H162160 7.482 1.388 8.856 -0.4031 0.5906 0.4468 + 2256TIP3 H262161 7.404 1.310 8.753 1.6488 -1.1782 0.1896 + 2257TIP3 OH262162 7.113 2.779 12.402 0.1830 0.2130 -0.1115 + 2257TIP3 H162163 7.100 2.757 12.310 0.4853 1.0630 -0.3634 + 2257TIP3 H262164 7.051 2.722 12.449 1.3829 -1.6537 -0.6592 + 2258TIP3 OH262165 11.515 3.629 9.880 -0.5836 0.0248 -0.4219 + 2258TIP3 H162166 11.562 3.685 9.817 -1.4175 1.4619 0.1736 + 2258TIP3 H262167 11.563 3.640 9.962 -0.7162 -0.1825 -0.3170 + 2259TIP3 OH262168 3.932 5.855 11.202 0.6003 -0.1646 -0.2570 + 2259TIP3 H162169 3.878 5.778 11.184 0.0981 -0.2953 1.5799 + 2259TIP3 H262170 4.017 5.819 11.226 0.5674 -0.1165 -0.0685 + 2260TIP3 OH262171 7.155 5.129 8.385 0.6444 0.5441 0.1474 + 2260TIP3 H162172 7.161 5.221 8.360 -1.2595 0.6357 -0.1326 + 2260TIP3 H262173 7.073 5.123 8.436 2.3002 -0.3985 2.9627 + 2261TIP3 OH262174 1.095 4.953 12.597 -0.0594 -0.3447 0.0536 + 2261TIP3 H162175 1.146 4.994 12.528 -0.1401 -1.8940 -0.9852 + 2261TIP3 H262176 1.114 5.005 12.675 3.5904 -1.1534 -0.1082 + 2262TIP3 OH262177 4.533 0.426 14.646 0.1224 0.2545 0.2253 + 2262TIP3 H162178 4.472 0.402 14.576 0.7859 -0.6314 -0.0705 + 2262TIP3 H262179 4.620 0.418 14.605 0.5464 -0.7513 1.2637 + 2263TIP3 OH262180 8.101 4.664 10.066 0.0352 -0.1507 0.3059 + 2263TIP3 H162181 8.008 4.644 10.074 -0.0542 -0.5855 -1.5271 + 2263TIP3 H262182 8.144 4.580 10.053 0.6130 0.1194 0.3968 + 2264TIP3 OH262183 3.683 8.551 9.370 -0.1252 -0.0574 -0.9404 + 2264TIP3 H162184 3.635 8.521 9.293 0.7883 -1.8053 -0.8683 + 2264TIP3 H262185 3.639 8.633 9.395 -3.3718 -1.7313 -0.6065 + 2265TIP3 OH262186 9.758 8.727 11.185 -0.1911 0.1956 -0.1539 + 2265TIP3 H162187 9.768 8.690 11.273 1.5353 0.7376 -0.0931 + 2265TIP3 H262188 9.799 8.662 11.127 -1.6611 -0.3417 -0.6332 + 2266TIP3 OH262189 2.851 6.987 12.772 -0.4710 0.2140 -0.2974 + 2266TIP3 H162190 2.938 7.012 12.805 0.3426 -1.6877 -0.8354 + 2266TIP3 H262191 2.823 6.916 12.830 -1.9496 1.1564 0.1998 + 2267TIP3 OH262192 2.629 3.791 9.365 -0.1660 -0.5403 0.8570 + 2267TIP3 H162193 2.567 3.719 9.355 0.3677 -0.7677 -1.2720 + 2267TIP3 H262194 2.597 3.840 9.441 -2.6006 -0.9914 0.1951 + 2268TIP3 OH262195 7.032 1.805 11.888 0.0714 -0.1666 -0.1373 + 2268TIP3 H162196 7.079 1.874 11.933 1.1533 -1.2788 0.4824 + 2268TIP3 H262197 7.093 1.775 11.820 0.6157 -2.1006 1.1277 + 2269TIP3 OH262198 11.237 2.673 7.586 0.0431 -0.2078 0.0517 + 2269TIP3 H162199 11.301 2.605 7.565 0.1218 -0.1222 0.0115 + 2269TIP3 H262200 11.277 2.754 7.553 0.6511 0.0997 1.4725 + 2270TIP3 OH262201 7.091 8.534 14.789 -0.1141 -0.6891 -0.3903 + 2270TIP3 H162202 7.002 8.504 14.769 -0.3140 -0.1349 -0.3444 + 2270TIP3 H262203 7.128 8.557 14.704 -0.3726 0.0494 -0.3078 + 2271TIP3 OH262204 5.697 9.560 13.646 -0.0320 0.1407 -0.6340 + 2271TIP3 H162205 5.614 9.514 13.638 -1.4245 1.8916 1.9890 + 2271TIP3 H262206 5.682 9.645 13.603 0.5064 0.3401 -0.4405 + 2272TIP3 OH262207 3.337 10.995 13.529 -0.1416 -0.0707 -0.0016 + 2272TIP3 H162208 3.344 10.923 13.592 -0.1819 -0.3555 -0.3141 + 2272TIP3 H262209 3.287 10.957 13.456 0.7177 -0.0501 -0.6151 + 2273TIP3 OH262210 0.197 4.418 8.825 -0.2965 -0.3556 -0.4272 + 2273TIP3 H162211 0.257 4.464 8.767 -0.5526 -1.1728 -1.3670 + 2273TIP3 H262212 0.127 4.482 8.841 0.3297 0.2580 -0.1178 + 2274TIP3 OH262213 7.551 4.236 15.184 0.0635 0.0404 0.6203 + 2274TIP3 H162214 7.604 4.296 15.131 0.4141 -1.9913 -1.4755 + 2274TIP3 H262215 7.595 4.234 15.269 -0.4492 3.3133 1.0801 + 2275TIP3 OH262216 1.398 2.091 14.732 0.0036 -0.3944 -0.2985 + 2275TIP3 H162217 1.375 2.181 14.755 -1.3083 -1.2305 2.0290 + 2275TIP3 H262218 1.462 2.100 14.661 -0.7560 2.3183 -0.7560 + 2276TIP3 OH262219 3.336 4.957 14.333 -0.0894 0.7762 -0.1799 + 2276TIP3 H162220 3.424 4.993 14.340 0.5788 -0.9325 1.1121 + 2276TIP3 H262221 3.348 4.870 14.295 -1.3228 0.8650 -0.8318 + 2277TIP3 OH262222 3.213 3.833 15.266 -0.1839 0.3169 -0.5070 + 2277TIP3 H162223 3.265 3.828 15.346 1.3384 -2.1208 -1.5659 + 2277TIP3 H262224 3.171 3.748 15.258 -0.6331 0.6388 -2.0939 + 2278TIP3 OH262225 3.400 7.797 13.407 0.5515 -0.2184 0.7297 + 2278TIP3 H162226 3.333 7.738 13.442 0.5355 -1.2715 -0.9236 + 2278TIP3 H262227 3.483 7.754 13.427 0.6078 -0.0925 0.7674 + 2279TIP3 OH262228 11.434 5.038 8.586 0.5139 0.2281 -0.5585 + 2279TIP3 H162229 11.362 5.081 8.632 1.5774 1.2084 0.2460 + 2279TIP3 H262230 11.473 4.980 8.651 -1.0209 -2.2316 -1.6852 + 2280TIP3 OH262231 8.481 4.202 14.781 0.2638 -0.2256 -0.4096 + 2280TIP3 H162232 8.396 4.233 14.814 0.1981 0.1373 -0.9028 + 2280TIP3 H262233 8.470 4.199 14.686 0.3302 -1.6116 -0.3963 + 2281TIP3 OH262234 11.108 10.753 12.231 -0.1050 0.0698 0.7286 + 2281TIP3 H162235 11.099 10.724 12.141 3.2540 0.1925 0.2523 + 2281TIP3 H262236 11.072 10.842 12.231 0.9068 0.5188 -0.8123 + 2282TIP3 OH262237 8.957 7.280 11.817 0.3575 0.2738 0.0520 + 2282TIP3 H162238 8.944 7.332 11.896 -0.6676 0.4893 -0.2368 + 2282TIP3 H262239 9.009 7.336 11.759 -0.4605 0.8670 -0.1309 + 2283TIP3 OH262240 1.576 10.281 11.975 -0.5824 0.5434 -0.7740 + 2283TIP3 H162241 1.561 10.229 12.053 1.0216 -2.6098 -2.3468 + 2283TIP3 H262242 1.512 10.351 11.979 -1.2070 -0.0735 2.8084 + 2284TIP3 OH262243 1.316 1.039 8.245 -0.2010 -0.1431 -0.1597 + 2284TIP3 H162244 1.279 0.955 8.271 -0.8234 1.1526 3.8297 + 2284TIP3 H262245 1.409 1.020 8.231 -0.7398 -1.8614 -1.9309 + 2285TIP3 OH262246 11.106 6.785 14.065 0.2832 0.4008 -0.0307 + 2285TIP3 H162247 11.117 6.867 14.114 -0.5241 1.1079 -1.0084 + 2285TIP3 H262248 11.033 6.802 14.006 -0.6021 -1.3914 0.4942 + 2286TIP3 OH262249 10.664 3.622 12.851 0.6730 -0.1983 -0.0221 + 2286TIP3 H162250 10.731 3.582 12.907 -0.9902 1.4012 3.4201 + 2286TIP3 H262251 10.603 3.550 12.833 0.3502 -0.4172 1.7717 + 2287TIP3 OH262252 9.554 9.635 11.126 -0.3722 0.1422 0.2730 + 2287TIP3 H162253 9.466 9.608 11.100 -0.0009 -1.5510 0.7045 + 2287TIP3 H262254 9.605 9.554 11.130 0.9225 0.9552 1.1545 + 2288TIP3 OH262255 11.318 10.316 13.997 -0.5641 0.2453 -0.1309 + 2288TIP3 H162256 11.329 10.303 14.091 3.2459 0.1262 -0.4265 + 2288TIP3 H262257 11.343 10.407 13.982 -1.1056 0.2542 -1.0476 + 2289TIP3 OH262258 6.268 10.976 12.143 0.1734 0.4263 0.4031 + 2289TIP3 H162259 6.296 10.903 12.087 -0.1266 0.6298 -0.0214 + 2289TIP3 H262260 6.260 10.938 12.230 -0.0195 -0.0590 0.1779 + 2290TIP3 OH262261 1.063 2.103 12.562 0.5035 -0.0363 -0.0824 + 2290TIP3 H162262 1.107 2.077 12.481 1.5845 0.7406 0.2324 + 2290TIP3 H262263 1.134 2.127 12.621 -0.3264 0.8004 0.6066 + 2291TIP3 OH262264 5.620 10.803 9.651 -0.9444 0.2763 -0.5941 + 2291TIP3 H162265 5.666 10.753 9.584 -1.1084 -1.6470 0.6418 + 2291TIP3 H262266 5.666 10.782 9.732 0.3839 3.9555 -0.2170 + 2292TIP3 OH262267 0.020 9.758 8.638 -0.6268 0.5627 0.1285 + 2292TIP3 H162268 0.034 9.671 8.675 -3.7102 0.6771 1.9829 + 2292TIP3 H262269 0.107 9.797 8.631 0.6042 -1.7326 1.6567 + 2293TIP3 OH262270 11.492 3.119 12.159 0.1114 -0.9658 0.2604 + 2293TIP3 H162271 11.528 3.049 12.213 1.7177 0.1190 0.6752 + 2293TIP3 H262272 11.494 3.083 12.070 -2.1435 -2.6000 0.7759 + 2294TIP3 OH262273 10.982 10.937 11.484 -0.4415 0.0107 0.1110 + 2294TIP3 H162274 10.990 10.979 11.569 -0.3154 -1.3521 0.7976 + 2294TIP3 H262275 11.067 10.896 11.469 -0.3182 0.5910 -0.8880 + 2295TIP3 OH262276 5.646 3.216 13.348 -0.0059 -0.3011 -0.2433 + 2295TIP3 H162277 5.554 3.193 13.365 0.2557 -1.0258 0.2277 + 2295TIP3 H262278 5.693 3.133 13.355 1.1706 0.4920 2.9318 + 2296TIP3 OH262279 7.947 6.844 12.921 0.0141 0.5472 0.0789 + 2296TIP3 H162280 7.936 6.903 12.847 -2.0158 0.8787 0.5858 + 2296TIP3 H262281 7.965 6.902 12.996 0.3828 0.3345 0.1607 + 2297TIP3 OH262282 2.006 2.062 14.445 0.1989 -0.3735 0.0425 + 2297TIP3 H162283 2.085 2.098 14.485 1.4669 -3.2613 0.3476 + 2297TIP3 H262284 2.030 2.048 14.353 0.9595 -3.3838 0.6064 + 2298TIP3 OH262285 9.968 3.993 15.579 0.3751 -0.0835 0.1036 + 2298TIP3 H162286 9.905 4.058 15.610 0.8205 0.4173 -0.0263 + 2298TIP3 H262287 9.920 3.944 15.512 0.0389 0.1191 0.1912 + 2299TIP3 OH262288 11.209 9.074 15.126 -0.4670 0.1747 -0.1015 + 2299TIP3 H162289 11.185 9.122 15.047 -0.7979 -0.7474 -0.5712 + 2299TIP3 H262290 11.300 9.047 15.110 0.0602 1.4543 0.5805 + 2300TIP3 OH262291 1.819 2.627 14.870 0.3151 -0.5383 -0.1270 + 2300TIP3 H162292 1.834 2.721 14.871 -1.3648 -0.2434 0.0164 + 2300TIP3 H262293 1.868 2.593 14.945 0.4749 0.2993 0.1529 + 2301TIP3 OH262294 6.608 5.623 8.141 0.8290 -0.0848 0.1795 + 2301TIP3 H162295 6.678 5.604 8.204 -0.4035 -0.9108 1.3757 + 2301TIP3 H262296 6.541 5.556 8.160 -0.7388 1.3215 -0.1770 + 2302TIP3 OH262297 7.575 3.043 10.708 -0.2407 -0.1680 -0.2660 + 2302TIP3 H162298 7.588 2.951 10.684 -0.2613 -0.3487 0.4041 + 2302TIP3 H262299 7.663 3.079 10.716 -0.2011 0.4887 -2.7614 + 2303TIP3 OH262300 8.255 5.976 11.565 0.0495 0.2355 0.3406 + 2303TIP3 H162301 8.324 5.962 11.630 0.0779 -0.0582 0.2495 + 2303TIP3 H262302 8.297 6.027 11.496 -0.6552 2.9298 1.7476 + 2304TIP3 OH262303 9.023 1.786 10.128 0.0037 0.2425 -0.2588 + 2304TIP3 H162304 9.039 1.860 10.070 -1.1080 0.2144 -0.6119 + 2304TIP3 H262305 9.012 1.825 10.214 0.9903 0.3383 -0.1587 + 2305TIP3 OH262306 10.819 3.409 12.040 -0.3025 0.5338 -0.0695 + 2305TIP3 H162307 10.902 3.456 12.033 -0.2546 0.2908 -1.3642 + 2305TIP3 H262308 10.773 3.430 11.959 -1.1659 0.0150 0.2773 + 2306TIP3 OH262309 1.581 9.950 14.092 0.2321 0.1367 0.9030 + 2306TIP3 H162310 1.542 9.913 14.171 1.2798 0.8312 1.7737 + 2306TIP3 H262311 1.622 10.031 14.121 1.1497 0.1071 -0.2344 + 2307TIP3 OH262312 3.212 6.434 11.034 0.1528 0.1831 0.6495 + 2307TIP3 H162313 3.300 6.398 11.030 -0.3905 -1.1295 -0.2335 + 2307TIP3 H262314 3.225 6.529 11.044 1.6328 -0.1001 1.7861 + 2308TIP3 OH262315 5.465 6.457 9.109 0.1259 -0.1730 0.1975 + 2308TIP3 H162316 5.383 6.453 9.060 -1.1100 -0.5872 2.1816 + 2308TIP3 H262317 5.494 6.548 9.102 0.1640 -0.2897 -1.5115 + 2309TIP3 OH262318 8.935 3.952 15.884 0.0724 0.2586 0.4591 + 2309TIP3 H162319 8.856 3.981 15.839 0.5228 0.7258 -0.0503 + 2309TIP3 H262320 8.906 3.881 15.941 -0.7210 0.4703 0.3294 + 2310TIP3 OH262321 2.001 11.518 13.032 0.2159 0.1166 0.5108 + 2310TIP3 H162322 2.072 11.556 12.980 0.2246 -1.0348 -0.3651 + 2310TIP3 H262323 1.935 11.587 13.036 0.7049 0.6333 -0.0584 + 2311TIP3 OH262324 10.619 9.034 14.967 -0.0215 -0.1102 0.1379 + 2311TIP3 H162325 10.574 8.951 14.980 -0.3544 -0.0491 -0.5704 + 2311TIP3 H262326 10.556 9.100 14.996 0.5158 -0.1266 1.3982 + 2312TIP3 OH262327 11.475 7.908 12.700 0.1108 -0.2841 0.1944 + 2312TIP3 H162328 11.470 7.961 12.780 0.5778 -0.4486 0.3339 + 2312TIP3 H262329 11.563 7.870 12.702 0.3227 0.1354 -0.6676 + 2313TIP3 OH262330 3.496 3.915 13.043 0.0582 -0.0287 0.1903 + 2313TIP3 H162331 3.449 3.960 13.113 0.8420 0.4702 0.4143 + 2313TIP3 H262332 3.431 3.859 13.002 -0.2549 -0.9017 1.7938 + 2314TIP3 OH262333 3.284 11.591 9.575 -0.5886 -0.8858 0.0274 + 2314TIP3 H162334 3.258 11.610 9.665 0.5973 -1.5428 0.5366 + 2314TIP3 H262335 3.211 11.541 9.539 -2.4860 1.9894 -0.4400 + 2315TIP3 OH262336 9.451 3.624 14.648 -0.1429 0.2602 0.2972 + 2315TIP3 H162337 9.546 3.612 14.638 -0.0718 0.9412 0.0335 + 2315TIP3 H262338 9.418 3.538 14.673 0.2463 -0.5574 -1.8103 + 2316TIP3 OH262339 3.609 8.311 12.690 0.6326 0.1303 -0.3827 + 2316TIP3 H162340 3.686 8.255 12.679 0.1144 -0.5637 -0.5569 + 2316TIP3 H262341 3.538 8.250 12.713 -0.0348 0.6693 -0.9665 + 2317TIP3 OH262342 0.367 10.583 12.763 0.5704 0.4490 0.2899 + 2317TIP3 H162343 0.343 10.517 12.828 1.6852 -0.5864 -0.3144 + 2317TIP3 H262344 0.287 10.597 12.713 0.1784 -0.0631 0.7544 + 2318TIP3 OH262345 4.675 3.830 11.768 0.5445 -0.2824 -0.1243 + 2318TIP3 H162346 4.642 3.747 11.733 1.2817 -0.3322 -0.7506 + 2318TIP3 H262347 4.670 3.820 11.863 -1.4257 -0.1861 -0.1742 + 2319TIP3 OH262348 5.802 1.655 13.172 0.3351 -0.8450 -0.2672 + 2319TIP3 H162349 5.827 1.723 13.234 -0.8885 -0.6947 0.0885 + 2319TIP3 H262350 5.846 1.576 13.204 0.1298 -0.6553 0.4852 + 2320TIP3 OH262351 8.481 1.779 8.869 -0.5923 -0.7854 -0.1113 + 2320TIP3 H162352 8.573 1.795 8.891 -1.3087 -0.0542 2.9167 + 2320TIP3 H262353 8.455 1.707 8.927 -1.7383 -1.5291 -1.5002 + 2321TIP3 OH262354 10.613 3.448 9.776 -0.6108 0.1628 -0.0234 + 2321TIP3 H162355 10.652 3.414 9.856 1.0018 2.6573 0.3649 + 2321TIP3 H262356 10.659 3.400 9.706 2.3652 2.0239 0.4712 + 2322TIP3 OH262357 9.207 3.525 14.415 0.4420 0.3357 -0.1765 + 2322TIP3 H162358 9.227 3.521 14.508 0.1386 0.6394 -0.0939 + 2322TIP3 H262359 9.273 3.584 14.378 -0.8657 2.1881 0.2755 + 2323TIP3 OH262360 0.356 7.442 9.183 -0.1440 -0.0560 0.4006 + 2323TIP3 H162361 0.292 7.391 9.233 -0.6707 -2.5875 -2.5102 + 2323TIP3 H262362 0.310 7.468 9.103 1.7136 0.2767 -0.6405 + 2324TIP3 OH262363 1.661 1.745 15.554 -0.0567 -0.2019 0.1124 + 2324TIP3 H162364 1.581 1.798 15.545 -0.3846 -0.8748 -1.1902 + 2324TIP3 H262365 1.732 1.805 15.532 0.2091 1.3163 4.2105 + 2325TIP3 OH262366 2.350 3.219 11.958 0.0362 0.2246 0.5187 + 2325TIP3 H162367 2.294 3.289 11.926 -0.6990 -0.8264 -0.5935 + 2325TIP3 H262368 2.295 3.171 12.020 -0.3238 -0.7878 -0.5481 + 2326TIP3 OH262369 1.238 1.722 14.225 -0.0216 0.1531 -0.7560 + 2326TIP3 H162370 1.187 1.698 14.148 0.5492 -1.0038 -0.7913 + 2326TIP3 H262371 1.329 1.722 14.195 0.0239 3.0123 -0.9058 + 2327TIP3 OH262372 7.087 8.613 15.477 0.0707 0.2943 -0.1356 + 2327TIP3 H162373 7.163 8.652 15.434 -0.4351 0.4390 -0.9103 + 2327TIP3 H262374 7.063 8.539 15.421 0.0696 -0.1916 0.4879 + 2328TIP3 OH262375 8.546 0.036 8.390 -0.4695 -0.3757 0.0011 + 2328TIP3 H162376 8.501 0.116 8.361 0.5909 0.5718 0.9021 + 2328TIP3 H262377 8.494 0.006 8.465 -1.4552 -1.1369 -0.9457 + 2329TIP3 OH262378 7.960 2.547 12.364 -0.4477 -0.1685 -0.6763 + 2329TIP3 H162379 7.996 2.581 12.445 0.0967 0.8816 -1.3385 + 2329TIP3 H262380 7.866 2.538 12.381 -0.6996 2.0692 -0.5717 + 2330TIP3 OH262381 7.421 3.682 14.360 -0.4085 0.0892 0.2578 + 2330TIP3 H162382 7.371 3.691 14.279 -0.3122 -1.8044 -0.0630 + 2330TIP3 H262383 7.512 3.684 14.333 -0.3655 0.1353 0.4046 + 2331TIP3 OH262384 11.034 9.807 8.821 0.2126 0.4838 0.1885 + 2331TIP3 H162385 10.992 9.886 8.787 0.1095 -0.2328 -1.4428 + 2331TIP3 H262386 10.963 9.744 8.831 0.5504 -0.0129 -0.4259 + 2332TIP3 OH262387 4.208 2.797 14.897 -0.5023 -0.5913 -0.3792 + 2332TIP3 H162388 4.142 2.849 14.943 -0.4765 -1.1407 0.3026 + 2332TIP3 H262389 4.291 2.823 14.937 -0.3988 -0.5416 -0.6233 + 2333TIP3 OH262390 9.281 1.483 9.039 -0.0917 0.2750 0.4209 + 2333TIP3 H162391 9.220 1.451 9.105 -0.9199 -1.0631 -0.9127 + 2333TIP3 H262392 9.234 1.472 8.956 1.7765 -0.3479 -0.6023 + 2334TIP3 OH262393 7.610 3.225 13.848 -0.1541 0.4937 -0.1670 + 2334TIP3 H162394 7.530 3.190 13.888 -0.9174 1.9557 -0.3479 + 2334TIP3 H262395 7.616 3.179 13.765 1.4898 -2.6451 1.4951 + 2335TIP3 OH262396 0.786 5.965 9.808 0.1339 -0.0760 0.1564 + 2335TIP3 H162397 0.792 5.979 9.903 -1.1342 -1.3090 0.4521 + 2335TIP3 H262398 0.868 5.922 9.785 0.5669 0.4705 0.6488 + 2336TIP3 OH262399 5.799 2.235 14.971 0.1898 -0.3943 0.2796 + 2336TIP3 H162400 5.736 2.165 14.988 1.1189 -1.1861 0.5220 + 2336TIP3 H262401 5.827 2.264 15.058 1.4192 -1.2176 0.1794 + 2337TIP3 OH262402 7.494 6.588 8.931 -0.5224 -0.1633 0.3777 + 2337TIP3 H162403 7.575 6.629 8.903 -0.4284 -0.0068 0.8588 + 2337TIP3 H262404 7.438 6.588 8.854 0.1278 -0.7676 -0.1128 + 2338TIP3 OH262405 7.009 7.798 8.632 0.3876 0.4112 -0.0378 + 2338TIP3 H162406 7.031 7.760 8.547 -0.8013 0.4094 -0.3503 + 2338TIP3 H262407 7.077 7.765 8.691 1.7976 1.1860 -1.1722 + 2339TIP3 OH262408 2.533 0.964 9.595 -0.1938 -0.5715 1.2951 + 2339TIP3 H162409 2.516 0.963 9.689 0.9674 1.7513 1.6017 + 2339TIP3 H262410 2.577 1.048 9.579 -1.2613 -0.4189 -1.4878 + 2340TIP3 OH262411 6.087 7.508 15.267 0.0474 -0.1700 0.5250 + 2340TIP3 H162412 6.062 7.597 15.243 -1.5080 -0.6638 0.1844 + 2340TIP3 H262413 6.087 7.460 15.185 0.4396 -0.5889 0.7647 + 2341TIP3 OH262414 3.990 3.212 10.096 0.2594 0.4130 0.2302 + 2341TIP3 H162415 4.085 3.218 10.110 0.3239 -0.4464 0.2565 + 2341TIP3 H262416 3.968 3.122 10.123 -0.2914 0.0482 -1.3117 + 2342TIP3 OH262417 9.402 7.135 13.978 -0.0068 0.1917 0.0916 + 2342TIP3 H162418 9.431 7.135 13.887 1.8265 0.5866 0.6374 + 2342TIP3 H262419 9.412 7.226 14.006 0.4912 -0.1325 0.9912 + 2343TIP3 OH262420 2.165 8.741 14.196 0.2593 0.6665 0.3504 + 2343TIP3 H162421 2.214 8.675 14.147 -2.3658 -0.4930 -0.8713 + 2343TIP3 H262422 2.170 8.820 14.141 0.0632 0.3064 -0.1968 + 2344TIP3 OH262423 7.716 0.595 12.209 -0.7808 0.1879 -0.3041 + 2344TIP3 H162424 7.659 0.518 12.212 -0.0633 -0.3383 -0.0646 + 2344TIP3 H262425 7.762 0.587 12.126 -1.0198 0.5980 -0.4825 + 2345TIP3 OH262426 4.877 1.914 9.931 0.3634 -0.3031 -0.1825 + 2345TIP3 H162427 4.901 1.868 9.851 0.3449 1.4349 -1.2394 + 2345TIP3 H262428 4.806 1.972 9.904 0.1685 0.1192 1.1737 + 2346TIP3 OH262429 6.427 0.551 9.417 -0.2435 -0.4150 0.1282 + 2346TIP3 H162430 6.398 0.624 9.363 0.3155 -0.9062 -0.8551 + 2346TIP3 H262431 6.431 0.476 9.358 3.6849 -0.2788 -0.0837 + 2347TIP3 OH262432 1.740 10.090 9.061 0.4738 0.1641 0.0695 + 2347TIP3 H162433 1.672 10.086 9.128 -0.4627 -1.8279 -0.9158 + 2347TIP3 H262434 1.708 10.154 8.998 -0.5195 -0.7363 -0.3690 + 2348TIP3 OH262435 3.689 10.334 8.933 0.0254 -0.1340 -0.1934 + 2348TIP3 H162436 3.781 10.313 8.915 -0.3385 -1.5206 -0.5904 + 2348TIP3 H262437 3.674 10.415 8.885 0.6453 -0.7181 -1.4442 + 2349TIP3 OH262438 3.138 2.366 10.369 0.2385 -0.1949 -0.9836 + 2349TIP3 H162439 3.092 2.293 10.327 -0.1010 -1.1627 0.9658 + 2349TIP3 H262440 3.087 2.384 10.447 1.3895 0.9006 -0.4539 + 2350TIP3 OH262441 6.966 7.127 10.435 -0.2400 -0.2459 0.0483 + 2350TIP3 H162442 6.976 7.200 10.374 0.2747 0.6390 1.1707 + 2350TIP3 H262443 6.932 7.055 10.381 0.9056 0.2797 -1.4250 + 2351TIP3 OH262444 2.766 0.450 10.559 0.3030 -0.0217 -0.3590 + 2351TIP3 H162445 2.710 0.392 10.611 0.5068 0.9077 0.9549 + 2351TIP3 H262446 2.843 0.397 10.538 1.1255 0.1245 2.0010 + 2352TIP3 OH262447 10.671 0.613 11.812 -0.1401 -0.4262 -0.2641 + 2352TIP3 H162448 10.613 0.602 11.736 2.2342 2.0251 -2.7109 + 2352TIP3 H262449 10.753 0.570 11.787 0.6321 0.2203 1.0190 + 2353TIP3 OH262450 9.870 11.409 11.938 -0.5818 0.4644 -0.2306 + 2353TIP3 H162451 9.955 11.449 11.923 -0.5041 1.6233 2.6449 + 2353TIP3 H262452 9.880 11.363 12.022 -2.7010 0.4972 0.0916 + 2354TIP3 OH262453 9.754 9.040 12.022 0.3111 0.2305 -0.1521 + 2354TIP3 H162454 9.669 9.062 12.059 0.4936 0.4166 0.1568 + 2354TIP3 H262455 9.797 9.125 12.010 0.3182 0.1645 -0.6415 + 2355TIP3 OH262456 5.572 4.309 5.872 0.4507 -0.3189 0.2074 + 2355TIP3 H162457 5.593 4.333 5.782 -0.1110 -0.4655 0.0296 + 2355TIP3 H262458 5.652 4.270 5.906 0.4332 -1.0207 -0.5043 + 2356TIP3 OH262459 10.411 0.437 15.314 -0.1664 -0.2707 0.0941 + 2356TIP3 H162460 10.400 0.345 15.289 -2.3532 0.3160 -1.3329 + 2356TIP3 H262461 10.454 0.477 15.239 -2.5940 0.5596 -0.9566 + 2357TIP3 OH262462 2.585 8.178 12.679 0.5393 -0.1632 0.2361 + 2357TIP3 H162463 2.508 8.153 12.628 -0.1403 0.0671 1.1427 + 2357TIP3 H262464 2.553 8.187 12.769 1.2607 1.6089 0.3460 + 2358TIP3 OH262465 4.277 11.401 7.654 -0.4269 -0.4751 0.0153 + 2358TIP3 H162466 4.319 11.402 7.568 -0.3410 -0.4987 0.0567 + 2358TIP3 H262467 4.333 11.456 7.708 0.2499 -1.5084 0.3960 + 2359TIP3 OH262468 7.307 5.218 9.275 0.3975 -0.3652 0.1958 + 2359TIP3 H162469 7.263 5.248 9.195 -0.7847 -1.6023 0.3594 + 2359TIP3 H262470 7.252 5.250 9.346 0.6474 -0.5387 0.4677 + 2360TIP3 OH262471 9.192 0.337 9.953 0.4546 0.3610 -0.4446 + 2360TIP3 H162472 9.243 0.286 9.890 3.2464 2.9202 -0.4460 + 2360TIP3 H262473 9.228 0.314 10.038 -3.0133 -2.7477 0.4833 + 2361TIP3 OH262474 4.565 2.472 10.612 0.0780 0.4380 -0.5437 + 2361TIP3 H162475 4.477 2.499 10.640 0.4816 0.9623 0.2746 + 2361TIP3 H262476 4.617 2.552 10.620 1.1917 -0.4001 1.4040 + 2362TIP3 OH262477 4.416 8.366 9.597 -0.4998 0.0244 -0.1967 + 2362TIP3 H162478 4.331 8.406 9.580 -0.5037 0.2190 0.2760 + 2362TIP3 H262479 4.454 8.418 9.668 -1.2152 -1.8096 1.6190 + 2363TIP3 OH262480 11.149 11.157 7.796 0.1320 -0.3562 -0.3612 + 2363TIP3 H162481 11.113 11.187 7.879 0.0954 -0.5187 -0.3183 + 2363TIP3 H262482 11.220 11.218 7.777 0.0462 -0.2310 -0.2836 + 2364TIP3 OH262483 6.869 5.347 12.407 -0.0424 0.1065 0.0293 + 2364TIP3 H162484 6.915 5.398 12.340 -0.6118 0.4327 -0.1240 + 2364TIP3 H262485 6.843 5.411 12.473 1.0301 -0.3054 0.8667 + 2365TIP3 OH262486 8.348 7.668 8.576 -0.2311 0.5569 0.0929 + 2365TIP3 H162487 8.443 7.665 8.591 -0.3197 0.3194 0.6272 + 2365TIP3 H262488 8.337 7.636 8.486 0.2701 1.4915 -0.3212 + 2366TIP3 OH262489 9.959 11.084 10.704 0.2290 0.2557 -0.3720 + 2366TIP3 H162490 9.916 11.070 10.789 1.4663 0.7491 0.3710 + 2366TIP3 H262491 10.026 11.015 10.700 -0.2345 -0.1619 -1.2567 + 2367TIP3 OH262492 9.080 4.991 10.020 -0.0190 -0.1683 0.1468 + 2367TIP3 H162493 9.052 5.023 10.105 -2.2832 -1.4740 -0.0174 + 2367TIP3 H262494 9.045 5.055 9.958 -2.2306 -1.4198 -0.0083 + 2368TIP3 OH262495 0.687 10.874 10.349 -0.3940 -0.2682 0.1214 + 2368TIP3 H162496 0.597 10.895 10.326 -0.5766 0.3726 1.3289 + 2368TIP3 H262497 0.713 10.806 10.287 -1.4972 -0.0240 -0.6292 + 2369TIP3 OH262498 8.755 5.345 15.071 -0.0405 0.5526 0.5222 + 2369TIP3 H162499 8.824 5.292 15.031 0.1006 1.3793 -0.3470 + 2369TIP3 H262500 8.712 5.285 15.133 1.0412 -0.1506 0.6152 + 2370TIP3 OH262501 2.597 6.327 8.903 0.2804 0.9944 0.0586 + 2370TIP3 H162502 2.503 6.323 8.920 0.2966 -0.3861 -0.0558 + 2370TIP3 H262503 2.604 6.361 8.813 -0.2681 -1.5384 -1.0229 + 2371TIP3 OH262504 2.591 4.492 12.603 0.2415 -0.4329 0.7104 + 2371TIP3 H162505 2.522 4.461 12.544 -0.6122 -0.0392 1.4783 + 2371TIP3 H262506 2.554 4.484 12.690 1.4323 -0.8418 1.1946 + 2372TIP3 OH262507 6.393 11.345 10.394 0.4247 -0.3449 0.0078 + 2372TIP3 H162508 6.376 11.307 10.480 2.2984 -0.4960 0.3709 + 2372TIP3 H262509 6.313 11.330 10.344 0.0769 -2.2101 1.0496 + 2373TIP3 OH262510 8.619 11.314 12.357 0.2567 0.2734 -0.7407 + 2373TIP3 H162511 8.667 11.276 12.284 -1.9402 -0.3209 -1.9582 + 2373TIP3 H262512 8.575 11.240 12.399 1.8409 0.5244 1.5462 + 2374TIP3 OH262513 1.883 8.378 10.706 -0.1865 -0.3917 0.6118 + 2374TIP3 H162514 1.802 8.427 10.714 -0.4218 -1.0568 3.5593 + 2374TIP3 H262515 1.855 8.287 10.693 0.1339 -0.4355 0.2015 + 2375TIP3 OH262516 10.123 5.098 9.266 -0.1414 0.2097 0.0680 + 2375TIP3 H162517 10.095 5.187 9.247 -0.6104 0.8868 3.3241 + 2375TIP3 H262518 10.147 5.061 9.181 -1.2003 2.9688 -1.5440 + 2376TIP3 OH262519 1.617 2.128 10.327 0.0188 0.2019 0.2293 + 2376TIP3 H162520 1.583 2.094 10.245 -0.5857 -0.0878 0.5960 + 2376TIP3 H262521 1.589 2.220 10.328 -2.6293 -0.5313 1.4785 + 2377TIP3 OH262522 4.814 8.075 13.092 -0.1270 -0.6785 -0.0222 + 2377TIP3 H162523 4.727 8.114 13.087 -0.2033 -0.8977 -0.4705 + 2377TIP3 H262524 4.850 8.107 13.174 -0.4036 -0.1093 -0.1188 + 2378TIP3 OH262525 10.148 11.438 8.983 -0.4400 -0.5018 0.2264 + 2378TIP3 H162526 10.100 11.355 8.985 0.7505 -1.2289 -0.3520 + 2378TIP3 H262527 10.233 11.417 9.023 0.0871 0.2927 -0.4587 + 2379TIP3 OH262528 6.593 10.376 8.176 0.1701 -0.4445 0.2712 + 2379TIP3 H162529 6.577 10.443 8.109 0.1544 -0.0366 0.6771 + 2379TIP3 H262530 6.528 10.393 8.244 1.5634 0.5399 1.4287 + 2380TIP3 OH262531 8.273 6.785 7.915 0.0534 0.3944 0.1420 + 2380TIP3 H162532 8.242 6.758 8.002 -1.6954 -0.1836 -0.6117 + 2380TIP3 H262533 8.195 6.819 7.871 1.0725 1.4532 -0.9464 + 2381TIP3 OH262534 9.095 0.417 10.623 0.4273 0.5473 0.1607 + 2381TIP3 H162535 9.091 0.348 10.556 -0.2695 -0.1240 0.8704 + 2381TIP3 H262536 9.183 0.453 10.615 0.7491 -0.3209 -0.3415 + 2382TIP3 OH262537 5.888 0.507 8.681 0.7653 0.6571 -0.0963 + 2382TIP3 H162538 5.859 0.443 8.746 -0.2130 -0.7407 -1.8267 + 2382TIP3 H262539 5.984 0.500 8.681 0.6751 -3.3883 -2.5426 + 2383TIP3 OH262540 1.481 1.841 8.887 -0.2409 0.7226 0.3765 + 2383TIP3 H162541 1.522 1.772 8.938 -0.4691 0.5990 0.3921 + 2383TIP3 H262542 1.474 1.915 8.947 -2.0156 0.0651 1.0508 + 2384TIP3 OH262543 10.772 11.469 13.195 -0.3332 -0.4902 -0.1132 + 2384TIP3 H162544 10.833 11.396 13.202 -0.5589 -0.7648 -0.9915 + 2384TIP3 H262545 10.691 11.437 13.235 -0.1596 -0.4047 0.3146 + 2385TIP3 OH262546 3.898 8.796 14.274 0.4222 0.3161 -0.3588 + 2385TIP3 H162547 3.938 8.786 14.188 -0.8017 -0.7721 -0.8232 + 2385TIP3 H262548 3.968 8.772 14.335 1.6773 2.2407 -0.9413 + 2386TIP3 OH262549 11.405 7.259 12.711 -0.3682 0.7541 -0.1546 + 2386TIP3 H162550 11.467 7.277 12.781 -0.4283 0.4251 -0.0119 + 2386TIP3 H262551 11.455 7.275 12.631 -0.8056 2.8115 -0.0508 + 2387TIP3 OH262552 8.272 7.903 7.482 -0.5964 0.1768 -0.3705 + 2387TIP3 H162553 8.353 7.876 7.438 0.0554 -0.8287 1.3559 + 2387TIP3 H262554 8.296 7.983 7.529 -0.7573 0.1800 -0.2926 + 2388TIP3 OH262555 2.869 5.800 7.918 -0.0330 -0.2554 -0.5502 + 2388TIP3 H162556 2.840 5.888 7.944 0.3269 0.0823 -1.2569 + 2388TIP3 H262557 2.964 5.809 7.905 -0.1128 -0.5333 -1.4203 + 2389TIP3 OH262558 3.482 3.040 12.269 0.2143 -0.2263 -0.2531 + 2389TIP3 H162559 3.439 3.077 12.346 1.0122 0.4091 -0.0927 + 2389TIP3 H262560 3.573 3.068 12.278 1.4025 -3.8307 0.9520 + 2390TIP3 OH262561 10.037 5.081 8.711 -0.1350 -0.2617 0.4130 + 2390TIP3 H162562 9.943 5.063 8.707 -0.3166 0.3876 1.4667 + 2390TIP3 H262563 10.078 4.996 8.694 -0.8437 -0.1713 -2.1962 + 2391TIP3 OH262564 0.425 6.358 7.322 0.6317 0.3845 -0.0714 + 2391TIP3 H162565 0.404 6.331 7.232 0.2477 0.9863 -0.1718 + 2391TIP3 H262566 0.401 6.451 7.325 -1.1177 -0.0456 1.1706 + 2392TIP3 OH262567 11.006 6.146 15.261 -0.3131 0.0677 0.0591 + 2392TIP3 H162568 10.959 6.092 15.324 -1.3140 2.2145 1.2829 + 2392TIP3 H262569 11.099 6.131 15.281 -0.5718 -0.8776 0.6098 + 2393TIP3 OH262570 10.794 2.207 11.331 0.5363 0.0207 -1.2959 + 2393TIP3 H162571 10.827 2.165 11.252 2.3457 2.4041 -1.9180 + 2393TIP3 H262572 10.823 2.298 11.324 -0.5342 0.6736 1.4139 + 2394TIP3 OH262573 6.162 4.176 9.799 0.4045 0.2633 -0.0151 + 2394TIP3 H162574 6.096 4.130 9.748 -0.7220 2.1092 -0.2942 + 2394TIP3 H262575 6.237 4.117 9.800 0.7825 0.3492 -4.3842 + 2395TIP3 OH262576 9.262 0.661 14.920 0.5635 0.2389 -0.1536 + 2395TIP3 H162577 9.207 0.739 14.923 -0.0323 -0.1991 2.2637 + 2395TIP3 H262578 9.346 0.688 14.956 1.0449 0.2183 -1.2097 + 2396TIP3 OH262579 10.853 8.722 14.626 0.1201 -0.1800 0.2135 + 2396TIP3 H162580 10.905 8.663 14.680 0.6187 0.3651 0.3302 + 2396TIP3 H262581 10.765 8.717 14.663 0.0509 -1.1738 -0.0398 + 2397TIP3 OH262582 0.657 5.910 11.592 -0.3785 0.0182 -0.9114 + 2397TIP3 H162583 0.706 5.836 11.629 1.9267 1.7750 -0.1703 + 2397TIP3 H262584 0.577 5.913 11.644 0.7013 -0.3931 0.8921 + 2398TIP3 OH262585 9.392 6.341 8.677 0.2587 -0.2519 0.0931 + 2398TIP3 H162586 9.393 6.316 8.769 0.3618 2.2856 0.8335 + 2398TIP3 H262587 9.483 6.366 8.658 -0.2448 1.6363 0.0408 + 2399TIP3 OH262588 6.727 8.177 13.574 -0.0330 0.2371 1.1373 + 2399TIP3 H162589 6.818 8.204 13.562 0.1140 -0.9520 -0.8147 + 2399TIP3 H262590 6.676 8.252 13.543 0.3470 -0.2477 -0.7851 + 2400TIP3 OH262591 7.973 10.866 12.240 -0.6008 -0.7610 0.1656 + 2400TIP3 H162592 7.895 10.919 12.253 -0.3895 -0.6364 0.9605 + 2400TIP3 H262593 8.003 10.889 12.152 0.4973 1.8321 1.1128 + 2401TIP3 OH262594 7.724 1.852 10.374 0.0061 -0.1449 -0.2746 + 2401TIP3 H162595 7.711 1.945 10.355 -0.0176 0.1197 0.9623 + 2401TIP3 H262596 7.661 1.807 10.317 -0.1159 0.6023 -0.7443 + 2402TIP3 OH262597 4.544 1.970 11.507 -0.2568 0.1030 -0.2864 + 2402TIP3 H162598 4.604 2.044 11.501 2.3343 -1.7198 1.2380 + 2402TIP3 H262599 4.552 1.940 11.597 -0.4705 -2.5950 -1.0772 + 2403TIP3 OH262600 0.895 2.732 10.217 -0.4090 0.3790 0.0272 + 2403TIP3 H162601 0.959 2.768 10.280 -1.5822 0.2631 1.3432 + 2403TIP3 H262602 0.846 2.667 10.268 0.8736 -2.3440 -1.9558 + 2404TIP3 OH262603 5.267 7.656 14.549 -0.1958 0.1149 0.1874 + 2404TIP3 H162604 5.330 7.712 14.505 0.8511 -0.9575 0.2536 + 2404TIP3 H262605 5.316 7.576 14.569 -1.5453 -0.6996 0.3749 + 2405TIP3 OH262606 5.696 0.343 8.095 0.3024 -0.4055 0.0472 + 2405TIP3 H162607 5.634 0.379 8.158 0.9016 -1.7051 1.4399 + 2405TIP3 H262608 5.647 0.336 8.014 -1.0659 -0.4423 0.8502 + 2406TIP3 OH262609 5.856 4.212 9.699 -0.6086 -0.3775 0.3595 + 2406TIP3 H162610 5.762 4.217 9.715 -0.8878 -1.1873 -0.9040 + 2406TIP3 H262611 5.878 4.299 9.664 -0.6914 0.1207 1.4930 + 2407TIP3 OH262612 5.426 3.911 12.872 -0.2250 -0.3251 0.5326 + 2407TIP3 H162613 5.397 3.954 12.952 0.2064 0.2517 0.3889 + 2407TIP3 H262614 5.476 3.835 12.902 1.3103 0.7670 0.8744 + 2408TIP3 OH262615 4.684 10.571 9.119 0.5609 0.1328 -0.5266 + 2408TIP3 H162616 4.661 10.521 9.041 -1.4035 0.0828 0.0217 + 2408TIP3 H262617 4.689 10.661 9.089 -0.4458 0.1473 -0.6807 + 2409TIP3 OH262618 11.554 2.686 11.446 -0.3640 0.2465 0.1998 + 2409TIP3 H162619 11.605 2.614 11.408 -0.8865 0.1361 -0.2935 + 2409TIP3 H262620 11.590 2.764 11.405 -1.2937 0.0879 -0.9691 + 2410TIP3 OH262621 0.635 5.684 8.237 0.3157 -0.3925 0.1094 + 2410TIP3 H162622 0.610 5.680 8.144 1.4137 -0.3936 -0.2011 + 2410TIP3 H262623 0.710 5.624 8.244 2.3540 2.0246 0.2831 + 2411TIP3 OH262624 2.993 11.049 13.216 -0.0812 -0.0874 0.4825 + 2411TIP3 H162625 2.928 11.109 13.179 -0.4736 0.1741 1.5572 + 2411TIP3 H262626 3.050 11.105 13.268 0.8358 -0.3590 -0.2023 + 2412TIP3 OH262627 8.585 8.951 10.354 0.2025 0.3882 0.0610 + 2412TIP3 H162628 8.665 8.911 10.320 -0.1493 -0.4884 0.2463 + 2412TIP3 H262629 8.544 8.883 10.407 -2.7698 -0.7891 -3.2814 + 2413TIP3 OH262630 0.252 9.474 14.207 0.1666 -0.1468 -0.2496 + 2413TIP3 H162631 0.291 9.489 14.121 0.7959 2.4517 0.4094 + 2413TIP3 H262632 0.317 9.506 14.269 -0.7403 -0.9205 1.1677 + 2414TIP3 OH262633 11.519 1.673 11.117 -0.2637 0.3394 -0.1945 + 2414TIP3 H162634 11.579 1.646 11.186 0.0037 1.7509 0.1657 + 2414TIP3 H262635 11.434 1.637 11.144 0.1347 -0.4612 0.0302 + 2415TIP3 OH262636 3.360 10.140 14.230 0.4058 0.5244 0.0439 + 2415TIP3 H162637 3.270 10.128 14.263 0.4876 -0.8842 -0.1644 + 2415TIP3 H262638 3.349 10.156 14.137 0.4008 -0.9855 -0.2408 + 2416TIP3 OH262639 2.218 2.624 13.584 0.1305 0.1132 -0.5888 + 2416TIP3 H162640 2.309 2.605 13.608 -0.1098 -1.4873 -0.8597 + 2416TIP3 H262641 2.225 2.683 13.509 0.9344 0.3698 -0.3207 + 2417TIP3 OH262642 6.886 1.468 14.665 -0.0372 0.0550 -0.1949 + 2417TIP3 H162643 6.794 1.489 14.684 -0.1692 -1.4486 1.0211 + 2417TIP3 H262644 6.883 1.381 14.626 0.7954 0.5742 -1.4984 + 2418TIP3 OH262645 4.726 8.031 15.211 -0.4354 -0.0964 -0.4249 + 2418TIP3 H162646 4.705 8.112 15.256 -2.4589 -0.2373 -0.9856 + 2418TIP3 H262647 4.782 7.983 15.272 -1.7777 0.3979 1.2745 + 2419TIP3 OH262648 10.933 1.165 11.179 -0.1450 -0.3215 -0.3015 + 2419TIP3 H162649 10.891 1.158 11.265 -1.0955 -1.1823 -0.8144 + 2419TIP3 H262650 10.983 1.084 11.170 -0.4617 -0.4707 -0.7668 + 2420TIP3 OH262651 7.382 5.446 11.530 0.6095 -0.5182 -0.1148 + 2420TIP3 H162652 7.427 5.406 11.455 0.2389 -0.1732 -0.5279 + 2420TIP3 H262653 7.446 5.441 11.601 1.3779 0.1124 -0.7352 + 2421TIP3 OH262654 9.009 5.806 13.570 -0.2118 -0.2482 -0.2830 + 2421TIP3 H162655 8.968 5.859 13.638 -2.2217 -1.0984 -0.7538 + 2421TIP3 H262656 9.015 5.864 13.495 -1.9178 -0.4640 -0.6349 + 2422TIP3 OH262657 11.466 10.715 14.659 -0.4989 -0.4880 0.3027 + 2422TIP3 H162658 11.405 10.695 14.729 -1.1868 0.8724 0.1317 + 2422TIP3 H262659 11.551 10.685 14.691 -1.2466 -2.6040 0.4581 + 2423TIP3 OH262660 0.104 5.477 9.033 0.1694 0.1875 -0.0961 + 2423TIP3 H162661 0.121 5.417 8.960 1.5744 -0.2957 0.5839 + 2423TIP3 H262662 0.059 5.424 9.098 -0.1314 0.3422 -0.1742 + 2424TIP3 OH262663 3.928 1.025 13.451 -0.1110 -0.7698 0.3852 + 2424TIP3 H162664 3.872 1.035 13.374 -0.0996 1.7869 0.6141 + 2424TIP3 H262665 3.876 0.973 13.512 -0.7036 -1.5934 -0.7864 + 2425TIP3 OH262666 5.624 10.048 10.159 -0.5931 0.0605 0.4460 + 2425TIP3 H162667 5.536 10.010 10.158 -1.5773 2.1339 -1.4589 + 2425TIP3 H262668 5.665 10.014 10.079 -1.0258 1.8166 -0.5847 + 2426TIP3 OH262669 4.677 1.217 9.950 0.3575 -0.1960 -0.4131 + 2426TIP3 H162670 4.772 1.220 9.959 0.3108 -1.1175 0.4601 + 2426TIP3 H262671 4.652 1.130 9.978 -0.7818 0.1165 -0.3965 + 2427TIP3 OH262672 7.493 8.399 15.110 -0.2343 0.5068 -0.0953 + 2427TIP3 H162673 7.436 8.328 15.140 -0.4522 0.6522 -0.1606 + 2427TIP3 H262674 7.453 8.429 15.029 0.5856 -0.1596 -0.7597 + 2428TIP3 OH262675 8.824 9.790 9.022 0.2870 0.0951 0.1952 + 2428TIP3 H162676 8.843 9.783 8.928 0.7977 3.3173 -0.0631 + 2428TIP3 H262677 8.729 9.795 9.026 0.3176 1.9534 -0.4262 + 2429TIP3 OH262678 4.994 6.103 12.698 -0.2989 -0.3045 0.1175 + 2429TIP3 H162679 5.058 6.168 12.726 0.2950 -0.4763 -0.8132 + 2429TIP3 H262680 4.913 6.153 12.686 -0.2688 -0.0306 0.9694 + 2430TIP3 OH262681 8.937 3.790 11.791 0.3582 -0.0940 0.4091 + 2430TIP3 H162682 8.998 3.716 11.794 -0.4556 -0.7443 1.1129 + 2430TIP3 H262683 8.983 3.856 11.739 2.2640 -0.0400 2.0408 + 2431TIP3 OH262684 6.954 11.062 12.385 -0.4058 -0.1932 0.4561 + 2431TIP3 H162685 6.901 11.108 12.449 -0.9239 -0.0782 -0.0450 + 2431TIP3 H262686 7.041 11.101 12.392 -0.9496 1.2066 -0.2793 + 2432TIP3 OH262687 8.412 9.930 10.609 -0.4204 -0.7057 -0.3353 + 2432TIP3 H162688 8.441 10.021 10.611 -1.4381 -0.3846 0.8078 + 2432TIP3 H262689 8.479 9.885 10.558 0.5300 0.5272 -0.2291 + 2433TIP3 OH262690 1.124 7.936 8.456 0.0229 -0.6163 -0.1231 + 2433TIP3 H162691 1.155 7.972 8.372 -0.2505 0.4452 0.2094 + 2433TIP3 H262692 1.178 7.859 8.471 -0.9270 -1.7224 -2.0199 + 2434TIP3 OH262693 1.708 3.519 12.873 0.3930 -0.4024 -0.4458 + 2434TIP3 H162694 1.764 3.452 12.912 -1.0765 -0.8305 1.0204 + 2434TIP3 H262695 1.640 3.535 12.939 -0.4596 1.0562 -1.6173 + 2435TIP3 OH262696 3.616 4.958 11.176 0.7471 -0.1213 -0.2617 + 2435TIP3 H162697 3.538 5.011 11.164 1.2386 0.3080 -1.8771 + 2435TIP3 H262698 3.674 5.010 11.231 1.6431 1.5873 -2.6444 + 2436TIP3 OH262699 2.526 1.426 11.220 0.2950 -0.5631 -0.0673 + 2436TIP3 H162700 2.603 1.393 11.174 0.6753 -0.1530 0.2654 + 2436TIP3 H262701 2.497 1.501 11.169 0.6093 -0.2185 0.2507 + 2437TIP3 OH262702 0.556 1.374 13.742 -0.3652 0.3561 0.3865 + 2437TIP3 H162703 0.636 1.411 13.777 -0.8364 1.4253 0.3734 + 2437TIP3 H262704 0.488 1.402 13.803 -0.6861 -0.8880 0.6291 + 2438TIP3 OH262705 6.824 4.191 13.176 0.1325 0.1475 0.0475 + 2438TIP3 H162706 6.866 4.245 13.109 1.0431 0.2264 0.6490 + 2438TIP3 H262707 6.814 4.105 13.136 -0.7386 0.5838 -0.6987 + 2439TIP3 OH262708 6.534 9.997 11.488 -0.4891 0.6680 0.1698 + 2439TIP3 H162709 6.517 9.953 11.405 -1.7783 1.8288 -0.2178 + 2439TIP3 H262710 6.489 10.081 11.481 0.5724 1.3986 1.4994 + 2440TIP3 OH262711 2.082 10.023 13.631 -0.3428 -0.7124 0.2189 + 2440TIP3 H162712 2.083 10.117 13.613 1.2289 -0.7492 -0.0285 + 2440TIP3 H262713 1.991 9.996 13.615 -0.5497 0.5428 -0.8833 + 2441TIP3 OH262714 0.565 5.021 8.616 0.3355 0.2449 0.0244 + 2441TIP3 H162715 0.600 5.107 8.593 2.1483 -0.7391 -1.1829 + 2441TIP3 H262716 0.477 5.020 8.579 -0.2306 2.0064 1.1842 + 2442TIP3 OH262717 10.924 3.347 13.271 0.2022 -0.3264 -0.0895 + 2442TIP3 H162718 10.830 3.367 13.278 0.5546 1.3094 0.2798 + 2442TIP3 H262719 10.947 3.311 13.357 -0.2379 -1.5413 -0.4545 + 2443TIP3 OH262720 6.641 8.785 13.936 -0.4989 -0.2224 0.2242 + 2443TIP3 H162721 6.623 8.853 14.001 0.5680 0.2248 0.0588 + 2443TIP3 H262722 6.626 8.827 13.852 -0.1448 -0.2858 0.1301 + 2444TIP3 OH262723 4.270 11.179 10.871 0.4467 0.2363 -0.3177 + 2444TIP3 H162724 4.338 11.153 10.809 -0.4594 0.3756 -1.4104 + 2444TIP3 H262725 4.196 11.121 10.851 0.0601 0.4406 0.4824 + 2445TIP3 OH262726 0.154 10.690 8.315 0.5557 0.5907 0.3381 + 2445TIP3 H162727 0.214 10.691 8.390 -0.9283 -0.5812 1.6075 + 2445TIP3 H262728 0.071 10.724 8.350 -0.2014 -0.0788 -0.7490 + 2446TIP3 OH262729 7.627 1.827 14.149 0.2589 -0.5340 0.4596 + 2446TIP3 H162730 7.558 1.876 14.104 1.7460 -0.7077 -2.2070 + 2446TIP3 H262731 7.698 1.890 14.161 0.7012 -1.0474 0.5859 + 2447TIP3 OH262732 6.206 7.231 14.388 -0.2222 -0.2457 0.1744 + 2447TIP3 H162733 6.236 7.180 14.463 -1.0770 -1.1519 -0.0656 + 2447TIP3 H262734 6.163 7.166 14.332 1.5313 0.1684 -1.7374 + 2448TIP3 OH262735 1.083 10.531 7.901 0.2686 -0.1678 0.0113 + 2448TIP3 H162736 1.124 10.446 7.916 0.0890 0.0332 1.9732 + 2448TIP3 H262737 1.134 10.572 7.831 0.4937 -1.7767 -0.7946 + 2449TIP3 OH262738 0.631 3.698 9.645 0.0253 0.3076 -0.2188 + 2449TIP3 H162739 0.549 3.654 9.627 -0.3882 -0.2719 2.6083 + 2449TIP3 H262740 0.687 3.630 9.683 1.4141 0.9680 -0.9961 + 2450TIP3 OH262741 2.412 0.434 11.003 0.2338 0.1353 0.3831 + 2450TIP3 H162742 2.457 0.351 10.983 -0.3338 0.0127 -0.4188 + 2450TIP3 H262743 2.365 0.456 10.923 3.6634 3.4701 -1.0351 + 2451TIP3 OH262744 6.861 4.745 14.505 0.8145 -0.1073 -0.0298 + 2451TIP3 H162745 6.825 4.818 14.555 1.4899 -0.3720 0.8668 + 2451TIP3 H262746 6.786 4.711 14.456 0.5845 1.4472 -0.8223 + 2452TIP3 OH262747 7.190 8.859 9.524 -0.6471 -0.2442 -0.2287 + 2452TIP3 H162748 7.138 8.870 9.444 -1.7020 -1.0584 0.3187 + 2452TIP3 H262749 7.132 8.890 9.594 0.2758 0.4945 0.2336 + 2453TIP3 OH262750 8.834 1.137 12.118 -0.1873 -0.0822 -0.2191 + 2453TIP3 H162751 8.916 1.174 12.152 -1.7916 0.7345 3.2419 + 2453TIP3 H262752 8.788 1.212 12.081 -0.1727 -0.1652 -0.4050 + 2454TIP3 OH262753 4.144 0.438 15.811 0.2251 -0.0281 0.3501 + 2454TIP3 H162754 4.156 0.533 15.810 0.1520 -0.0231 -0.6264 + 2454TIP3 H262755 4.138 0.413 15.719 0.9794 -1.0777 0.5672 + 2455TIP3 OH262756 1.158 0.080 13.458 0.4521 -0.1156 -0.4929 + 2455TIP3 H162757 1.253 0.076 13.449 0.3661 -1.4136 -1.0343 + 2455TIP3 H262758 1.127 -0.006 13.430 -1.0606 0.9387 -2.3313 + 2456TIP3 OH262759 1.135 7.350 15.050 -0.0944 -0.2514 -0.2900 + 2456TIP3 H162760 1.124 7.418 15.116 1.0196 1.8642 -2.1740 + 2456TIP3 H262761 1.046 7.315 15.037 -1.0861 2.1648 -0.5840 + 2457TIP3 OH262762 8.884 7.206 14.587 0.2555 -0.0119 -0.2950 + 2457TIP3 H162763 8.879 7.294 14.548 1.8590 0.0088 -0.5146 + 2457TIP3 H262764 8.863 7.147 14.515 1.2530 0.1150 -0.7032 + 2458TIP3 OH262765 6.873 3.044 12.087 0.1354 0.1305 -0.3504 + 2458TIP3 H162766 6.902 3.109 12.023 0.1235 3.4669 2.6794 + 2458TIP3 H262767 6.794 3.082 12.126 -0.4952 -2.2519 0.9121 + 2459TIP3 OH262768 6.775 10.351 11.773 -0.6250 0.3226 -0.2221 + 2459TIP3 H162769 6.701 10.403 11.740 -2.8878 -1.8729 1.0705 + 2459TIP3 H262770 6.766 10.266 11.730 0.9984 -0.1108 0.2217 + 2460TIP3 OH262771 6.091 3.296 14.040 -0.3650 -0.4930 -0.5500 + 2460TIP3 H162772 6.092 3.259 13.951 1.3045 1.0725 -1.2454 + 2460TIP3 H262773 6.047 3.380 14.030 -0.9162 -0.6730 0.2920 + 2461TIP3 OH262774 9.271 8.894 15.397 0.1078 -0.3904 -0.1679 + 2461TIP3 H162775 9.309 8.959 15.456 0.6666 -1.4692 0.7206 + 2461TIP3 H262776 9.202 8.940 15.351 0.8014 0.9430 0.0881 + 2462TIP3 OH262777 6.319 2.775 12.568 0.0852 -0.0320 0.1634 + 2462TIP3 H162778 6.316 2.799 12.661 -1.0497 -0.2621 0.2055 + 2462TIP3 H262779 6.401 2.727 12.558 -0.9100 -2.2474 1.6532 + 2463TIP3 OH262780 6.112 6.618 9.002 0.1461 -0.5143 -0.4357 + 2463TIP3 H162781 6.145 6.670 9.075 -1.7564 -2.6141 2.1360 + 2463TIP3 H262782 6.183 6.557 8.982 -0.1321 -1.5689 1.4922 + 2464TIP3 OH262783 8.070 4.252 10.679 -0.3484 0.2284 -0.2205 + 2464TIP3 H162784 8.111 4.270 10.594 -2.3236 0.0896 -1.2644 + 2464TIP3 H262785 8.095 4.161 10.698 1.8740 0.9300 0.4487 + 2465TIP3 OH262786 0.346 6.237 14.313 0.4572 0.0954 0.2957 + 2465TIP3 H162787 0.410 6.188 14.260 -0.6307 0.3616 -1.3417 + 2465TIP3 H262788 0.354 6.200 14.401 -0.2152 -3.0271 -0.8203 + 2466TIP3 OH262789 5.403 2.560 8.904 -0.1151 0.4398 -0.5849 + 2466TIP3 H162790 5.470 2.628 8.910 -1.2062 1.5311 -0.2810 + 2466TIP3 H262791 5.361 2.561 8.991 0.2690 -1.0795 -0.3584 + 2467TIP3 OH262792 3.335 5.445 13.937 -0.2559 0.2937 -0.5546 + 2467TIP3 H162793 3.274 5.456 14.010 0.2487 -0.5696 0.0158 + 2467TIP3 H262794 3.405 5.509 13.954 1.2411 -1.6813 1.2245 + 2468TIP3 OH262795 3.871 0.742 7.733 0.1619 0.0271 0.6259 + 2468TIP3 H162796 3.797 0.802 7.722 -0.1890 -0.3486 0.9327 + 2468TIP3 H262797 3.835 0.656 7.714 0.8083 -0.0356 -0.4258 + 2469TIP3 OH262798 10.943 2.018 14.053 -0.3590 -0.3299 0.5802 + 2469TIP3 H162799 10.950 2.039 13.959 -0.3469 0.2611 0.7090 + 2469TIP3 H262800 10.870 2.072 14.083 0.7382 0.8174 1.2802 + 2470TIP3 OH262801 10.007 3.749 14.779 -0.1582 -0.2992 0.5023 + 2470TIP3 H162802 9.985 3.827 14.829 1.4173 -0.3374 1.3377 + 2470TIP3 H262803 9.977 3.676 14.833 -2.4964 -0.3288 -0.7093 + 2471TIP3 OH262804 11.200 2.965 10.838 -0.1056 0.2496 0.0064 + 2471TIP3 H162805 11.246 3.025 10.779 1.4681 0.0414 0.9783 + 2471TIP3 H262806 11.258 2.889 10.845 -2.1058 -1.5038 -1.2843 + 2472TIP3 OH262807 5.650 6.976 9.530 -0.0637 0.6607 0.0537 + 2472TIP3 H162808 5.629 6.906 9.592 -1.1076 0.6480 -0.2828 + 2472TIP3 H262809 5.727 7.019 9.567 -0.6724 0.6609 1.3841 + 2473TIP3 OH262810 8.953 10.664 9.268 0.4502 -0.6657 0.5920 + 2473TIP3 H162811 8.869 10.686 9.229 -0.8729 -2.9420 1.9701 + 2473TIP3 H262812 8.973 10.576 9.236 2.5454 -0.0437 -0.0045 + 2474TIP3 OH262813 7.601 7.228 14.377 0.4219 0.4358 -0.2196 + 2474TIP3 H162814 7.602 7.212 14.472 -1.8077 -2.1178 -0.5157 + 2474TIP3 H262815 7.570 7.319 14.369 -0.5469 0.3156 1.5125 + 2475TIP3 OH262816 5.964 1.873 9.698 -1.0179 -0.1276 -0.3329 + 2475TIP3 H162817 6.015 1.864 9.618 -1.7813 0.5702 -0.9029 + 2475TIP3 H262818 5.873 1.877 9.669 -1.4251 -1.2897 0.6710 + 2476TIP3 OH262819 1.382 0.192 13.153 -0.0654 0.6023 -0.0004 + 2476TIP3 H162820 1.426 0.232 13.228 0.6732 0.1596 -0.1917 + 2476TIP3 H262821 1.427 0.228 13.077 -1.5539 1.9455 -0.3003 + 2477TIP3 OH262822 1.285 10.336 7.971 0.1300 -0.1730 -0.1440 + 2477TIP3 H162823 1.359 10.295 7.925 0.3152 0.8625 -0.7923 + 2477TIP3 H262824 1.302 10.318 8.064 1.0321 -0.2279 -0.3026 + 2478TIP3 OH262825 9.260 3.474 12.632 0.4934 0.2551 0.4903 + 2478TIP3 H162826 9.215 3.423 12.699 -0.3638 0.9492 0.4616 + 2478TIP3 H262827 9.277 3.559 12.673 0.1167 0.6266 -0.0928 + 2479TIP3 OH262828 9.210 4.351 12.799 -0.2986 -0.7066 0.0940 + 2479TIP3 H162829 9.277 4.334 12.865 1.3479 1.6937 -0.8126 + 2479TIP3 H262830 9.223 4.282 12.734 0.9442 -0.6210 0.2202 + 2480TIP3 OH262831 2.249 8.657 14.572 0.0517 0.7675 -0.0655 + 2480TIP3 H162832 2.244 8.581 14.513 0.4466 0.9514 -0.3437 + 2480TIP3 H262833 2.292 8.725 14.520 0.4842 0.9074 0.4623 + 2481TIP3 OH262834 8.417 6.939 8.410 -0.6453 0.3345 0.6061 + 2481TIP3 H162835 8.413 6.880 8.486 -2.0673 -0.3678 0.0165 + 2481TIP3 H262836 8.333 6.929 8.367 0.1042 0.7801 -1.0450 + 2482TIP3 OH262837 2.870 4.384 11.176 -0.0841 -0.2689 0.6880 + 2482TIP3 H162838 2.778 4.395 11.153 -0.1987 -0.4225 1.0634 + 2482TIP3 H262839 2.872 4.393 11.272 0.1950 -0.9228 0.7491 + 2483TIP3 OH262840 3.754 4.667 13.016 -0.2531 -0.0835 -0.2764 + 2483TIP3 H162841 3.723 4.756 13.029 -2.4046 -1.0713 2.1587 + 2483TIP3 H262842 3.837 4.663 13.063 1.1858 1.1957 -2.5073 + 2484TIP3 OH262843 2.801 7.795 10.308 0.4342 0.0419 0.4953 + 2484TIP3 H162844 2.747 7.860 10.263 0.6615 1.7302 2.4850 + 2484TIP3 H262845 2.749 7.770 10.385 1.3478 -0.3098 1.0200 + 2485TIP3 OH262846 10.304 4.875 10.338 -0.1690 -0.0866 -0.0115 + 2485TIP3 H162847 10.370 4.867 10.269 -0.0852 0.1422 0.0414 + 2485TIP3 H262848 10.316 4.963 10.373 0.3932 -0.5067 0.8996 + 2486TIP3 OH262849 7.741 11.065 9.271 0.0618 0.6213 1.0667 + 2486TIP3 H162850 7.755 10.970 9.264 -1.3312 0.3641 1.3805 + 2486TIP3 H262851 7.825 11.100 9.302 1.8861 0.0184 -2.6026 + 2487TIP3 OH262852 9.190 11.065 14.071 0.4233 -0.1458 0.5848 + 2487TIP3 H162853 9.178 10.970 14.065 -0.2445 -0.0593 0.4062 + 2487TIP3 H262854 9.108 11.097 14.110 1.3232 0.1963 2.2685 + 2488TIP3 OH262855 11.722 6.499 7.259 -0.6116 0.0718 0.2140 + 2488TIP3 H162856 11.665 6.422 7.264 0.8702 -1.1962 -1.4005 + 2488TIP3 H262857 11.679 6.556 7.195 0.3195 -1.2854 -1.6867 + 2489TIP3 OH262858 11.121 3.398 8.197 -0.2243 0.2073 0.2620 + 2489TIP3 H162859 11.108 3.483 8.240 -0.6098 0.6967 -0.7709 + 2489TIP3 H262860 11.195 3.359 8.242 0.4124 1.4115 0.3056 + 2490TIP3 OH262861 7.050 1.687 13.885 -0.0528 -0.2789 0.0538 + 2490TIP3 H162862 7.142 1.667 13.867 0.1257 0.0404 0.5955 + 2490TIP3 H262863 7.022 1.737 13.808 -0.1131 -1.3857 -0.6614 + 2491TIP3 OH262864 5.207 8.478 10.874 0.7747 -0.3808 -0.7988 + 2491TIP3 H162865 5.155 8.458 10.796 -0.1163 0.0450 -0.3266 + 2491TIP3 H262866 5.192 8.403 10.933 -2.7370 1.5188 1.0620 + 2492TIP3 OH262867 6.742 8.678 14.566 -0.5882 -0.3544 -0.8864 + 2492TIP3 H162868 6.738 8.750 14.629 -0.4171 -1.5641 0.5642 + 2492TIP3 H262869 6.697 8.711 14.488 -0.2597 1.4069 -0.3634 + 2493TIP3 OH262870 6.787 1.526 16.975 0.1822 -0.8797 0.1171 + 2493TIP3 H162871 6.855 1.591 16.960 -0.4489 -0.2148 0.1303 + 2493TIP3 H262872 6.828 1.462 17.033 0.8266 -0.5389 0.0426 + 2494TIP3 OH262873 2.803 8.570 8.391 -0.0849 0.2074 -0.5045 + 2494TIP3 H162874 2.750 8.532 8.321 2.1620 -3.5867 -0.4814 + 2494TIP3 H262875 2.876 8.611 8.345 -0.5200 1.0548 -0.4435 + 2495TIP3 OH262876 7.041 9.399 15.085 0.8374 -0.2677 0.4149 + 2495TIP3 H162877 6.973 9.359 15.139 0.9000 -0.9370 0.0073 + 2495TIP3 H262878 7.001 9.411 14.999 1.2378 -0.7156 0.1564 + 2496TIP3 OH262879 5.150 6.307 14.206 -0.1156 -0.1209 -0.2703 + 2496TIP3 H162880 5.100 6.233 14.241 0.8223 -0.0973 1.2269 + 2496TIP3 H262881 5.089 6.380 14.205 -0.8124 -0.7015 -0.9520 + 2497TIP3 OH262882 10.815 0.925 13.546 -0.0537 -0.0337 0.5167 + 2497TIP3 H162883 10.752 0.866 13.504 0.9235 -1.7744 1.3824 + 2497TIP3 H262884 10.853 0.974 13.473 0.5948 -1.9765 -0.5237 + 2498TIP3 OH262885 0.824 10.580 12.466 -0.4608 -0.1824 -0.0421 + 2498TIP3 H162886 0.880 10.632 12.523 0.9495 1.1131 -2.4098 + 2498TIP3 H262887 0.736 10.615 12.480 0.0770 1.0973 0.3066 + 2499TIP3 OH262888 11.119 1.997 11.235 -0.2282 0.7431 0.0638 + 2499TIP3 H162889 11.034 1.982 11.192 -0.1934 2.6686 -0.8164 + 2499TIP3 H262890 11.153 1.910 11.253 -2.6314 -0.1096 0.9479 + 2500TIP3 OH262891 8.438 10.984 9.022 0.2554 0.1129 0.4616 + 2500TIP3 H162892 8.533 10.997 9.022 0.1113 1.2703 0.5774 + 2500TIP3 H262893 8.402 11.069 9.048 -0.9416 0.7989 -2.9035 + 2501TIP3 OH262894 1.548 7.659 10.630 0.3321 -0.0764 0.6268 + 2501TIP3 H162895 1.639 7.640 10.608 0.6797 0.0804 1.8313 + 2501TIP3 H262896 1.497 7.594 10.581 0.9334 0.9728 -1.5164 + 2502TIP3 OH262897 7.388 7.074 14.897 0.4826 0.3456 -0.2704 + 2502TIP3 H162898 7.413 7.146 14.956 0.9888 0.5948 -0.7871 + 2502TIP3 H262899 7.307 7.040 14.935 0.1109 1.3348 -0.1370 + 2503TIP3 OH262900 4.908 8.272 10.107 -1.0278 -0.7108 0.0462 + 2503TIP3 H162901 4.913 8.249 10.200 0.1259 -1.0454 -0.0727 + 2503TIP3 H262902 4.892 8.366 10.106 -0.8548 -0.6704 0.5958 + 2504TIP3 OH262903 1.960 9.725 12.280 -0.1879 -0.1480 0.0457 + 2504TIP3 H162904 1.893 9.781 12.319 -0.0853 -0.8687 1.3097 + 2504TIP3 H262905 1.912 9.670 12.218 -0.7352 -0.4572 0.7320 + 2505TIP3 OH262906 1.954 5.647 11.703 0.0462 -0.3232 0.4075 + 2505TIP3 H162907 2.013 5.618 11.772 -0.1326 -1.5268 0.0903 + 2505TIP3 H262908 1.938 5.568 11.651 -0.0365 0.4882 -0.8444 + 2506TIP3 OH262909 11.389 6.177 9.084 0.1368 0.5516 0.0259 + 2506TIP3 H162910 11.440 6.152 9.007 -0.9818 0.7587 -0.8111 + 2506TIP3 H262911 11.420 6.264 9.107 0.4245 0.5163 -0.2353 + 2507TIP3 OH262912 0.126 9.686 10.524 0.3695 0.6163 -0.5522 + 2507TIP3 H162913 0.109 9.592 10.530 -0.7129 0.8846 1.4084 + 2507TIP3 H262914 0.100 9.709 10.434 -0.1404 -0.8041 -0.7990 + 2508TIP3 OH262915 3.004 1.812 7.932 -0.2661 -0.4122 -0.0153 + 2508TIP3 H162916 3.076 1.769 7.886 -1.2081 -0.5338 -1.4239 + 2508TIP3 H262917 2.999 1.768 8.017 2.7154 1.0297 1.0756 + 2509TIP3 OH262918 8.402 2.424 13.538 0.3499 0.0570 0.9147 + 2509TIP3 H162919 8.393 2.420 13.442 -0.0488 2.3234 0.8174 + 2509TIP3 H262920 8.444 2.341 13.561 0.2692 -0.6327 -1.1961 + 2510TIP3 OH262921 8.805 2.451 10.554 -0.0860 -0.2690 0.3194 + 2510TIP3 H162922 8.733 2.466 10.615 -0.1164 -0.8606 0.4299 + 2510TIP3 H262923 8.884 2.469 10.604 -0.1780 1.5419 -0.1285 + 2511TIP3 OH262924 11.265 0.166 8.379 -0.2680 -0.1427 0.6493 + 2511TIP3 H162925 11.288 0.240 8.323 1.0514 0.1254 1.5153 + 2511TIP3 H262926 11.214 0.206 8.451 -1.9439 -0.4834 -0.2887 + 2512TIP3 OH262927 9.213 0.609 8.304 0.5111 -0.2034 0.0633 + 2512TIP3 H162928 9.227 0.515 8.307 1.1671 -0.1230 -0.3461 + 2512TIP3 H262929 9.118 0.619 8.317 -0.1466 -1.1319 -3.1314 + 2513TIP3 OH262930 5.982 9.172 13.561 -0.3623 -0.1666 -0.0394 + 2513TIP3 H162931 5.918 9.177 13.632 -0.8101 0.5307 -0.4727 + 2513TIP3 H262932 5.932 9.196 13.482 0.4688 0.6084 -0.3604 + 2514TIP3 OH262933 8.892 7.835 12.554 0.0650 -0.1455 -0.2448 + 2514TIP3 H162934 8.955 7.796 12.615 -0.5451 0.0789 0.5480 + 2514TIP3 H262935 8.943 7.898 12.503 0.8982 -1.3577 -0.9868 + 2515TIP3 OH262936 3.496 8.171 8.943 0.1154 -0.7400 -0.1441 + 2515TIP3 H162937 3.469 8.082 8.923 0.4913 -0.6970 -0.8953 + 2515TIP3 H262938 3.591 8.172 8.928 0.0522 -0.1137 -0.5491 + 2516TIP3 OH262939 8.047 7.296 15.215 0.0071 0.2719 0.4893 + 2516TIP3 H162940 8.059 7.203 15.195 1.5287 1.0827 -3.1811 + 2516TIP3 H262941 8.123 7.339 15.176 -0.6536 3.1018 2.0793 + 2517TIP3 OH262942 3.507 6.312 11.511 -0.1058 -0.2616 -0.4297 + 2517TIP3 H162943 3.545 6.239 11.559 -0.5520 -0.4918 -0.4184 + 2517TIP3 H262944 3.581 6.354 11.468 -0.1508 -2.8013 -3.3424 + 2518TIP3 OH262945 1.108 6.576 14.368 0.0961 -0.0441 0.0943 + 2518TIP3 H162946 1.013 6.562 14.361 0.1223 -0.5409 0.6145 + 2518TIP3 H262947 1.120 6.618 14.453 0.1566 2.0166 -0.8824 + 2519TIP3 OH262948 3.098 6.107 14.016 -0.2851 -0.0841 -0.3639 + 2519TIP3 H162949 3.162 6.112 14.087 -0.4316 2.1505 -0.3127 + 2519TIP3 H262950 3.147 6.133 13.938 -0.5853 -0.6520 -0.7475 + 2520TIP3 OH262951 10.663 6.624 13.938 -0.2394 0.5523 0.3999 + 2520TIP3 H162952 10.702 6.595 13.855 -2.7229 -4.5317 0.5887 + 2520TIP3 H262953 10.572 6.644 13.916 -0.2339 2.0363 1.5448 + 2521TIP3 OH262954 2.206 0.716 9.852 -0.6188 0.4306 -0.3567 + 2521TIP3 H162955 2.223 0.799 9.897 -0.6117 -0.0483 0.5442 + 2521TIP3 H262956 2.182 0.742 9.763 -1.5335 1.4593 0.1647 + 2522TIP3 OH262957 10.641 7.562 8.290 -0.6199 -0.1259 0.2466 + 2522TIP3 H162958 10.575 7.498 8.319 -0.7982 -0.6809 -1.2516 + 2522TIP3 H262959 10.691 7.582 8.368 -1.7349 -0.7099 1.1512 + 2523TIP3 OH262960 10.043 11.387 8.623 -0.4991 -0.1825 0.2577 + 2523TIP3 H162961 10.049 11.440 8.544 0.7255 1.2151 1.2291 + 2523TIP3 H262962 9.980 11.318 8.601 -1.4195 1.0988 -1.3832 + 2524TIP3 OH262963 0.859 6.774 10.776 -0.1220 -0.0731 0.4375 + 2524TIP3 H162964 0.802 6.698 10.794 -0.1398 0.0161 0.7693 + 2524TIP3 H262965 0.852 6.788 10.682 -0.3889 -0.2733 0.4268 + 2525TIP3 OH262966 8.579 3.418 11.637 0.7385 0.4529 0.3743 + 2525TIP3 H162967 8.656 3.421 11.693 0.9022 1.1174 0.1153 + 2525TIP3 H262968 8.591 3.488 11.574 -0.0570 0.5385 0.3006 + 2526TIP3 OH262969 5.870 4.812 13.217 0.8577 0.2116 0.4993 + 2526TIP3 H162970 5.840 4.900 13.195 2.1294 0.3308 -1.0004 + 2526TIP3 H262971 5.802 4.754 13.181 1.1277 0.5393 -0.5910 + 2527TIP3 OH262972 2.504 8.660 6.987 -0.2059 0.0936 -0.0542 + 2527TIP3 H162973 2.539 8.573 7.008 -0.1301 0.5914 2.1279 + 2527TIP3 H262974 2.542 8.718 7.053 -1.0827 1.6022 -0.8110 + 2528TIP3 OH262975 8.550 1.211 9.196 0.1878 -0.0434 -0.0274 + 2528TIP3 H162976 8.640 1.186 9.219 0.1414 -1.2578 -1.0349 + 2528TIP3 H262977 8.500 1.190 9.275 0.4885 -1.3134 -0.1421 + 2529TIP3 OH262978 4.081 1.167 13.625 -0.2072 -0.2165 0.0216 + 2529TIP3 H162979 4.171 1.151 13.597 -0.2787 0.3122 -0.5235 + 2529TIP3 H262980 4.028 1.113 13.567 -0.1575 -2.2249 1.7043 + 2530TIP3 OH262981 6.675 5.895 11.461 0.7509 0.5472 0.4692 + 2530TIP3 H162982 6.648 5.805 11.446 -0.0609 1.0654 -1.4299 + 2530TIP3 H262983 6.765 5.889 11.493 1.7583 -0.8590 -2.3371 + 2531TIP3 OH262984 7.118 0.528 7.492 -0.8422 -0.1237 0.7094 + 2531TIP3 H162985 7.168 0.456 7.530 -2.9646 -1.5875 0.8827 + 2531TIP3 H262986 7.105 0.589 7.565 -0.8183 -0.5893 1.1086 + 2532TIP3 OH262987 2.580 11.411 13.503 -0.0173 -0.3615 0.5692 + 2532TIP3 H162988 2.568 11.414 13.408 -1.0650 -0.1655 0.6948 + 2532TIP3 H262989 2.491 11.413 13.539 0.3816 0.6457 1.5823 + 2533TIP3 OH262990 2.851 10.666 13.316 0.2334 0.1801 0.5929 + 2533TIP3 H162991 2.926 10.710 13.275 -1.2049 2.2987 0.0585 + 2533TIP3 H262992 2.837 10.715 13.398 0.4827 -1.3193 1.5581 + 2534TIP3 OH262993 5.968 1.425 14.676 0.0816 0.1462 -0.2019 + 2534TIP3 H162994 6.013 1.403 14.594 -1.0400 -2.7128 -0.1568 + 2534TIP3 H262995 5.893 1.478 14.648 1.1298 1.4054 -0.7090 + 2535TIP3 OH262996 7.245 11.131 15.125 -0.0647 0.2762 0.3319 + 2535TIP3 H162997 7.316 11.097 15.179 0.0107 -1.4051 -0.7432 + 2535TIP3 H262998 7.165 11.110 15.175 0.0878 0.2591 0.5688 + 2536TIP3 OH262999 5.397 10.506 9.481 0.3209 0.8342 0.5052 + 2536TIP3 H163000 5.442 10.458 9.413 -1.6663 -1.0671 0.4406 + 2536TIP3 H263001 5.308 10.473 9.480 0.2347 0.4321 4.2177 + 2537TIP3 OH263002 7.828 1.643 11.145 0.3018 -0.0275 0.4563 + 2537TIP3 H163003 7.871 1.587 11.080 -1.0457 1.9808 -2.3676 + 2537TIP3 H263004 7.743 1.602 11.160 0.9595 -1.0099 1.8428 + 2538TIP3 OH263005 9.492 10.369 13.397 -0.2357 -0.5870 0.0309 + 2538TIP3 H163006 9.561 10.323 13.350 -0.0064 -0.6208 0.3971 + 2538TIP3 H263007 9.413 10.356 13.344 0.2243 0.2456 -0.8926 + 2539TIP3 OH263008 10.774 11.255 12.148 -0.2847 0.5220 -0.0997 + 2539TIP3 H163009 10.760 11.184 12.086 -1.4624 1.0201 -0.4182 + 2539TIP3 H263010 10.856 11.296 12.120 -1.6782 1.8837 -2.5049 + 2540TIP3 OH263011 3.663 2.332 12.948 -0.2566 0.1574 -0.2268 + 2540TIP3 H163012 3.758 2.345 12.958 -0.3850 0.4360 0.7161 + 2540TIP3 H263013 3.625 2.418 12.961 -0.6105 0.1504 -1.1629 + 2541TIP3 OH263014 7.373 2.111 12.216 -0.3001 -0.9451 -0.4377 + 2541TIP3 H163015 7.326 2.082 12.294 -1.1508 -0.1935 -0.6654 + 2541TIP3 H263016 7.363 2.206 12.215 0.7379 -0.8241 -0.8121 + 2542TIP3 OH263017 9.212 0.971 8.160 -0.2333 0.4452 -0.3011 + 2542TIP3 H163018 9.129 0.954 8.115 -0.6843 -0.3712 0.7904 + 2542TIP3 H263019 9.272 0.997 8.090 -0.8336 -0.9961 -1.4084 + 2543TIP3 OH263020 7.016 7.586 11.761 -0.3995 0.6406 0.1190 + 2543TIP3 H163021 7.022 7.587 11.857 0.5528 0.3799 0.0702 + 2543TIP3 H263022 7.103 7.610 11.731 -0.5872 0.3576 -0.6900 + 2544TIP3 OH263023 2.751 1.136 13.385 0.2247 -0.0645 0.6968 + 2544TIP3 H163024 2.679 1.138 13.322 0.5280 -0.0650 0.3490 + 2544TIP3 H263025 2.767 1.043 13.401 0.5888 -0.0769 0.2670 + 2545TIP3 OH263026 7.089 3.720 9.928 0.0155 0.4887 0.6060 + 2545TIP3 H163027 7.171 3.703 9.975 0.8398 -0.5089 -1.1149 + 2545TIP3 H263028 7.038 3.640 9.940 0.3636 0.1009 -0.4351 + 2546TIP3 OH263029 9.063 5.641 9.138 -0.1986 -0.5627 0.3189 + 2546TIP3 H163030 8.992 5.583 9.167 -0.4419 -1.1625 -1.3850 + 2546TIP3 H263031 9.027 5.688 9.063 0.7304 0.2149 0.3395 + 2547TIP3 OH263032 10.477 8.192 15.038 -0.0862 -0.2002 -0.2756 + 2547TIP3 H163033 10.527 8.149 14.969 1.8177 2.8825 -1.0161 + 2547TIP3 H263034 10.440 8.270 14.997 0.5634 1.3891 1.9675 + 2548TIP3 OH263035 0.882 5.097 10.472 0.0235 0.1077 -0.6509 + 2548TIP3 H163036 0.788 5.084 10.460 -0.1110 -0.4873 0.8356 + 2548TIP3 H263037 0.909 5.148 10.396 -1.5193 0.3818 -1.0484 + 2549TIP3 OH263038 8.705 4.349 13.163 -0.1938 -0.0819 0.1104 + 2549TIP3 H163039 8.738 4.270 13.207 -1.1044 0.1506 1.2799 + 2549TIP3 H263040 8.770 4.417 13.183 0.2368 -0.3669 -0.3107 + 2550TIP3 OH263041 1.546 1.191 12.047 -0.4384 -0.4612 0.2942 + 2550TIP3 H163042 1.614 1.171 12.112 0.0607 0.5120 0.0951 + 2550TIP3 H263043 1.464 1.165 12.089 0.0688 -1.9010 0.4364 + 2551TIP3 OH263044 10.045 4.234 10.026 0.2836 -0.2292 0.3757 + 2551TIP3 H163045 9.987 4.190 10.088 -1.3121 1.5700 0.2514 + 2551TIP3 H263046 10.029 4.327 10.041 0.5237 0.2661 -2.0902 + 2552TIP3 OH263047 4.044 8.527 15.297 0.3364 -0.0798 -0.5354 + 2552TIP3 H163048 4.012 8.473 15.369 0.2813 0.7492 0.0808 + 2552TIP3 H263049 4.140 8.518 15.302 0.4122 0.9848 0.4856 + 2553TIP3 OH263050 11.002 3.221 15.708 -0.3241 -0.5093 -0.1459 + 2553TIP3 H163051 10.973 3.255 15.793 -0.0053 -2.7133 0.9198 + 2553TIP3 H263052 11.094 3.198 15.722 -0.1069 -0.3391 -1.2737 + 2554TIP3 OH263053 5.342 0.603 11.887 0.4062 0.0261 -0.2700 + 2554TIP3 H163054 5.267 0.587 11.829 0.6096 1.3586 -0.9293 + 2554TIP3 H263055 5.399 0.662 11.837 1.6733 -0.5732 0.4143 + 2555TIP3 OH263056 10.438 1.577 12.816 -0.3396 -0.2150 -0.0663 + 2555TIP3 H163057 10.450 1.564 12.722 -0.3177 -0.5567 -0.0172 + 2555TIP3 H263058 10.382 1.504 12.843 -0.5147 0.0003 0.1473 + 2556TIP3 OH263059 6.905 7.626 13.180 -0.0434 0.3081 0.7411 + 2556TIP3 H163060 6.891 7.547 13.231 0.7073 -0.3723 -0.0713 + 2556TIP3 H263061 6.848 7.617 13.104 1.3562 -0.3363 -0.2738 + 2557TIP3 OH263062 7.059 10.410 16.399 0.6290 0.0853 0.3990 + 2557TIP3 H163063 7.112 10.382 16.324 1.3489 1.1303 0.5046 + 2557TIP3 H263064 7.086 10.351 16.470 1.4292 0.4048 0.3668 + 2558TIP3 OH263065 2.735 9.601 15.313 0.1787 0.3703 -0.3580 + 2558TIP3 H163066 2.651 9.645 15.302 -1.1186 -1.5454 1.2459 + 2558TIP3 H263067 2.779 9.651 15.382 -0.0545 0.7692 -0.4943 + 2559TIP3 OH263068 3.525 4.948 11.981 -0.1768 0.3140 0.0058 + 2559TIP3 H163069 3.543 4.863 11.941 -1.7207 -0.6246 1.1914 + 2559TIP3 H263070 3.437 4.971 11.951 0.2100 1.4959 -0.2800 + 2560TIP3 OH263071 6.707 2.492 10.769 -0.3446 0.2969 0.0529 + 2560TIP3 H163072 6.788 2.472 10.722 1.4313 -0.9636 3.2626 + 2560TIP3 H263073 6.646 2.424 10.743 0.1659 0.3168 -1.2415 + 2561TIP3 OH263074 5.796 8.560 14.212 0.2283 0.3966 0.2152 + 2561TIP3 H163075 5.702 8.543 14.219 0.1387 0.7069 -0.1823 + 2561TIP3 H263076 5.813 8.559 14.118 0.6336 0.2721 0.2918 + 2562TIP3 OH263077 10.772 3.558 14.161 0.2455 0.4540 0.3958 + 2562TIP3 H163078 10.745 3.468 14.139 -0.1395 0.2062 1.8089 + 2562TIP3 H263079 10.867 3.557 14.150 0.0594 0.5193 -1.7473 + 2563TIP3 OH263080 8.231 10.709 13.200 0.0721 -0.1816 0.2700 + 2563TIP3 H163081 8.319 10.745 13.190 0.0450 -0.3226 -0.5569 + 2563TIP3 H263082 8.220 10.649 13.125 -1.1147 0.6537 -0.2649 + 2564TIP3 OH263083 4.234 9.592 14.092 -0.0333 -0.0442 -0.3761 + 2564TIP3 H163084 4.202 9.567 14.006 -0.4282 1.7097 -0.7667 + 2564TIP3 H263085 4.326 9.567 14.092 -0.6284 -2.4783 -0.3004 + 2565TIP3 OH263086 5.145 2.780 12.408 -0.1309 -0.2760 -0.3852 + 2565TIP3 H163087 5.052 2.779 12.389 -0.0941 1.7350 -0.8949 + 2565TIP3 H263088 5.151 2.822 12.494 0.2624 -1.3581 0.1361 + 2566TIP3 OH263089 11.650 7.590 13.913 0.1257 -0.3457 0.5183 + 2566TIP3 H163090 11.604 7.563 13.993 -0.3928 0.2624 0.4293 + 2566TIP3 H263091 11.655 7.685 13.920 0.4087 -0.3241 0.0011 + 2567TIP3 OH263092 7.520 9.188 8.944 -0.2998 0.1765 -0.5771 + 2567TIP3 H163093 7.498 9.107 8.898 0.3820 -0.5708 0.3638 + 2567TIP3 H263094 7.523 9.255 8.876 -3.0257 -0.1073 -1.1003 + 2568TIP3 OH263095 6.430 3.653 10.769 0.1687 0.2055 -0.4627 + 2568TIP3 H163096 6.405 3.580 10.712 -1.3578 0.7263 -0.5154 + 2568TIP3 H263097 6.518 3.677 10.740 -0.7563 0.8337 -3.0703 + 2569TIP3 OH263098 5.636 2.044 11.273 -0.5005 0.1894 -0.1690 + 2569TIP3 H163099 5.600 2.105 11.336 -0.2977 -1.2792 1.4398 + 2569TIP3 H263100 5.568 2.035 11.206 -0.3752 2.4128 -0.6834 + 2570TIP3 OH263101 4.643 8.027 12.017 -0.1623 -0.3143 -0.0491 + 2570TIP3 H163102 4.695 8.077 12.080 -0.3154 0.9400 -0.8694 + 2570TIP3 H263103 4.573 8.088 11.991 -0.5925 -1.1073 -0.7914 + 2571TIP3 OH263104 6.091 9.126 12.486 -0.4918 -0.1942 -0.2872 + 2571TIP3 H163105 6.145 9.094 12.558 -0.0711 -1.1842 -1.0209 + 2571TIP3 H263106 6.008 9.151 12.528 0.8677 2.5138 1.0447 + 2572TIP3 OH263107 3.647 8.850 10.325 -0.3189 0.1056 0.3016 + 2572TIP3 H163108 3.636 8.755 10.337 1.1452 -0.1390 -0.0739 + 2572TIP3 H263109 3.723 8.872 10.379 -0.7920 1.1293 0.5743 + 2573TIP3 OH263110 5.756 0.045 16.738 -0.0028 -0.2160 -0.3047 + 2573TIP3 H163111 5.667 0.019 16.716 -0.2010 0.3569 -0.2142 + 2573TIP3 H263112 5.776 -0.003 16.818 -0.7313 0.6519 0.4207 + 2574TIP3 OH263113 4.021 0.463 8.393 0.1612 0.0856 0.1077 + 2574TIP3 H163114 3.957 0.432 8.457 -1.1485 -0.6571 -1.4866 + 2574TIP3 H263115 4.092 0.398 8.398 0.0164 -0.0319 0.7141 + 2575TIP3 OH263116 8.831 1.227 8.213 -0.0381 0.1832 -0.4366 + 2575TIP3 H163117 8.912 1.216 8.165 -0.0755 -0.1628 -0.4222 + 2575TIP3 H263118 8.845 1.181 8.296 -0.5106 -0.5228 -0.7399 + 2576TIP3 OH263119 0.382 5.106 12.645 -0.3013 -0.0977 0.2797 + 2576TIP3 H163120 0.315 5.065 12.699 0.1737 0.3858 1.2543 + 2576TIP3 H263121 0.345 5.192 12.623 0.6291 0.8248 2.1569 + 2577TIP3 OH263122 5.105 10.458 10.286 -0.2744 -0.0332 0.1901 + 2577TIP3 H163123 5.111 10.478 10.379 -0.7911 0.8739 0.0378 + 2577TIP3 H263124 5.191 10.481 10.251 -0.1015 -0.3145 0.4304 + 2578TIP3 OH263125 6.427 5.238 13.590 0.3654 -0.6571 -0.1431 + 2578TIP3 H163126 6.413 5.161 13.646 1.1769 -0.6418 0.0941 + 2578TIP3 H263127 6.362 5.229 13.521 0.7512 -1.8130 -0.3763 + 2579TIP3 OH263128 1.567 10.879 13.110 0.2991 0.3283 0.3081 + 2579TIP3 H163129 1.544 10.966 13.077 0.6361 -0.1022 -1.1562 + 2579TIP3 H263130 1.533 10.819 13.043 0.8484 -0.6107 0.8527 + 2580TIP3 OH263131 4.616 3.807 13.573 -0.4344 0.3653 0.4417 + 2580TIP3 H163132 4.696 3.828 13.621 -1.3380 2.0902 1.2568 + 2580TIP3 H263133 4.555 3.775 13.640 -0.3188 -1.4487 -0.2453 + 2581TIP3 OH263134 5.579 0.056 11.516 0.3520 -0.2941 0.3168 + 2581TIP3 H163135 5.501 0.010 11.485 -0.5021 1.2870 -0.0124 + 2581TIP3 H263136 5.596 0.019 11.603 -1.2437 -0.1426 0.7228 + 2582TIP3 OH263137 9.106 3.552 11.809 -0.1569 -0.3914 0.6180 + 2582TIP3 H163138 9.193 3.550 11.769 -0.3268 -0.9952 0.2659 + 2582TIP3 H263139 9.120 3.521 11.899 0.0984 0.1981 0.7857 + 2583TIP3 OH263140 0.290 3.533 13.840 0.7039 -0.1776 0.4288 + 2583TIP3 H163141 0.345 3.601 13.879 2.9957 -0.6343 -1.7710 + 2583TIP3 H263142 0.232 3.580 13.781 1.8984 -0.0460 -0.6655 + 2584TIP3 OH263143 2.152 9.381 11.331 0.2685 0.2040 0.7458 + 2584TIP3 H163144 2.188 9.293 11.318 -0.6290 -0.0643 -0.0415 + 2584TIP3 H263145 2.224 9.431 11.367 1.3416 -0.3997 -0.4833 + 2585TIP3 OH263146 0.995 2.933 14.837 -0.3324 0.1772 -0.4163 + 2585TIP3 H163147 1.045 3.007 14.872 -0.8925 0.1170 0.5529 + 2585TIP3 H263148 0.913 2.972 14.807 -0.4997 0.0041 -0.1918 + 2586TIP3 OH263149 11.415 2.986 13.000 -0.1208 0.2315 -0.3834 + 2586TIP3 H163150 11.357 3.042 12.949 -0.3005 -1.5889 -2.3171 + 2586TIP3 H263151 11.366 2.966 13.079 -1.6290 -0.1832 -1.3832 + 2587TIP3 OH263152 10.847 2.900 14.836 -0.0828 0.1805 0.6269 + 2587TIP3 H163153 10.865 2.950 14.756 -1.6667 0.9001 0.6694 + 2587TIP3 H263154 10.751 2.899 14.841 -0.0454 -1.4856 1.5146 + 2588TIP3 OH263155 9.691 8.919 11.672 0.2494 0.4471 -0.0371 + 2588TIP3 H163156 9.734 8.835 11.688 -0.5332 -0.1693 -1.0467 + 2588TIP3 H263157 9.746 8.962 11.607 -0.3723 -0.1432 -0.9808 + 2589TIP3 OH263158 4.234 5.744 13.413 -0.6011 0.7402 -0.2915 + 2589TIP3 H163159 4.252 5.838 13.418 -1.3332 0.9962 -1.8313 + 2589TIP3 H263160 4.151 5.733 13.460 -2.7901 1.6399 -3.6053 + 2590TIP3 OH263161 7.351 6.164 9.286 0.0040 0.5383 -0.8451 + 2590TIP3 H163162 7.435 6.147 9.329 0.2302 3.2229 -0.0382 + 2590TIP3 H263163 7.368 6.147 9.193 0.2299 -2.8267 -0.3061 + 2591TIP3 OH263164 11.658 3.832 14.717 0.2180 -0.0408 0.2020 + 2591TIP3 H163165 11.667 3.898 14.786 -0.4846 0.2442 0.0208 + 2591TIP3 H263166 11.739 3.780 14.723 1.0315 1.1726 -0.0214 + 2592TIP3 OH263167 5.175 0.070 13.483 0.5173 0.0655 0.3152 + 2592TIP3 H163168 5.227 0.140 13.443 -0.8501 0.2405 -1.2486 + 2592TIP3 H263169 5.232 0.034 13.551 1.2603 2.6597 1.1747 + 2593TIP3 OH263170 1.692 2.490 7.772 -0.0096 0.9606 -0.1477 + 2593TIP3 H163171 1.644 2.505 7.691 0.7102 -0.1871 -0.8143 + 2593TIP3 H263172 1.692 2.395 7.783 0.2118 1.0802 1.0148 + 2594TIP3 OH263173 9.277 10.533 12.095 0.6784 0.2957 -0.1906 + 2594TIP3 H163174 9.224 10.548 12.017 0.0039 -0.3644 0.1236 + 2594TIP3 H263175 9.256 10.607 12.153 -1.7540 -1.0826 0.8883 + 2595TIP3 OH263176 1.338 10.475 9.648 0.0917 -0.0343 -0.4576 + 2595TIP3 H163177 1.390 10.397 9.668 0.3071 0.3740 0.6864 + 2595TIP3 H263178 1.308 10.462 9.558 -0.0892 -1.5567 -0.2111 + 2596TIP3 OH263179 5.411 9.935 12.824 0.0943 -0.5824 -0.2455 + 2596TIP3 H163180 5.462 9.857 12.844 -1.6691 -1.4870 1.0494 + 2596TIP3 H263181 5.413 9.942 12.729 -0.6137 -2.8786 -0.4868 + 2597TIP3 OH263182 9.623 7.395 13.883 0.2925 -0.6297 -0.1757 + 2597TIP3 H163183 9.676 7.450 13.826 0.3626 -1.0529 -0.5176 + 2597TIP3 H263184 9.594 7.454 13.953 -0.0050 -0.0472 -0.7814 + 2598TIP3 OH263185 10.267 8.416 15.609 0.0448 0.0120 0.3855 + 2598TIP3 H163186 10.207 8.399 15.682 -1.1767 0.3011 -0.5256 + 2598TIP3 H263187 10.236 8.358 15.539 1.2649 -0.3381 0.1245 + 2599TIP3 OH263188 5.973 4.923 11.487 -0.2222 0.1776 0.2436 + 2599TIP3 H163189 5.958 4.918 11.581 -0.6187 0.1072 0.1760 + 2599TIP3 H263190 5.948 5.012 11.463 -2.2681 -0.4523 -0.1659 + 2600TIP3 OH263191 5.711 0.108 12.386 0.1352 0.1555 0.1540 + 2600TIP3 H163192 5.802 0.130 12.404 0.4884 -1.6651 0.7555 + 2600TIP3 H263193 5.702 0.118 12.291 1.1692 -0.3859 -0.0120 + 2601TIP3 OH263194 1.754 0.409 9.601 -0.4066 -0.4736 0.8787 + 2601TIP3 H163195 1.766 0.437 9.691 -1.4390 -1.7210 1.4344 + 2601TIP3 H263196 1.786 0.482 9.548 -1.3211 0.9687 2.2475 + 2602TIP3 OH263197 0.597 4.761 13.569 0.3798 -0.8012 -0.0094 + 2602TIP3 H163198 0.503 4.772 13.585 0.3770 -0.0942 -0.4627 + 2602TIP3 H263199 0.627 4.704 13.640 -0.8053 -2.9489 -1.1196 + 2603TIP3 OH263200 7.145 9.841 15.297 -0.2944 -0.1659 -0.6909 + 2603TIP3 H163201 7.098 9.898 15.359 0.4882 -1.9829 1.7403 + 2603TIP3 H263202 7.078 9.781 15.265 -0.4623 -0.0003 -0.6589 + 2604TIP3 OH263203 4.651 10.929 11.187 -0.2528 -0.0528 0.3578 + 2604TIP3 H163204 4.593 10.997 11.221 -1.2668 1.0127 -3.0560 + 2604TIP3 H263205 4.592 10.857 11.165 0.5942 -1.4038 2.2801 + 2605TIP3 OH263206 3.647 7.500 7.563 -0.4621 -0.1173 0.5942 + 2605TIP3 H163207 3.613 7.412 7.546 -1.3944 -0.2063 2.6466 + 2605TIP3 H263208 3.574 7.546 7.603 0.6928 0.8951 1.6115 + 2606TIP3 OH263209 8.272 9.634 13.580 0.3577 -0.0174 0.5364 + 2606TIP3 H163210 8.234 9.720 13.597 -0.1799 -0.3606 1.1224 + 2606TIP3 H263211 8.212 9.593 13.518 -0.0462 -0.4126 1.1669 + 2607TIP3 OH263212 9.943 8.538 7.750 0.3318 0.4914 -0.2673 + 2607TIP3 H163213 9.848 8.535 7.760 0.4222 1.7086 1.3832 + 2607TIP3 H263214 9.959 8.512 7.659 -1.4276 -1.5006 -0.0787 + 2608TIP3 OH263215 11.155 6.489 9.002 0.1609 -0.5424 -0.5054 + 2608TIP3 H163216 11.234 6.503 9.053 -0.6651 -0.2066 0.7176 + 2608TIP3 H263217 11.136 6.396 9.012 0.3433 -0.6074 -0.7374 + 2609TIP3 OH263218 11.290 5.073 15.347 0.1677 -0.1391 -0.2700 + 2609TIP3 H163219 11.374 5.081 15.391 -0.1707 0.2517 0.3139 + 2609TIP3 H263220 11.236 5.144 15.383 -0.2600 -0.0822 -0.9842 + 2610TIP3 OH263221 5.530 1.369 14.590 0.0026 -0.9130 -0.5572 + 2610TIP3 H163222 5.468 1.298 14.607 0.9895 -1.8739 -0.8382 + 2610TIP3 H263223 5.483 1.429 14.532 -0.6115 -1.6884 -0.8775 + 2611TIP3 OH263224 0.383 1.984 11.911 0.3332 -0.3616 -0.1112 + 2611TIP3 H163225 0.375 2.029 11.827 0.9788 0.4957 0.2692 + 2611TIP3 H263226 0.377 2.054 11.976 1.6075 -0.7849 0.4885 + 2612TIP3 OH263227 7.044 7.588 11.002 -0.9092 0.3139 -0.9140 + 2612TIP3 H163228 6.979 7.646 11.041 -0.8425 0.3235 -0.8177 + 2612TIP3 H263229 7.086 7.546 11.076 1.3924 2.6326 -0.7520 + 2613TIP3 OH263230 2.596 9.757 7.902 0.1812 0.3049 -0.0238 + 2613TIP3 H163231 2.535 9.824 7.934 -0.4331 -0.5546 0.6905 + 2613TIP3 H263232 2.539 9.688 7.868 0.8142 0.9700 -2.6465 + 2614TIP3 OH263233 7.732 7.774 14.606 -0.0299 -0.1064 -0.2742 + 2614TIP3 H163234 7.733 7.866 14.633 2.2670 -0.6795 1.9452 + 2614TIP3 H263235 7.659 7.768 14.544 -2.7126 2.3792 2.3173 + 2615TIP3 OH263236 2.922 4.989 12.399 -0.3237 0.4346 -0.6157 + 2615TIP3 H163237 2.921 5.084 12.410 -1.0169 0.5278 -1.3751 + 2615TIP3 H263238 2.955 4.976 12.310 2.5817 -0.1832 0.4226 + 2616TIP3 OH263239 1.267 1.623 8.851 -0.1851 -0.4317 0.2501 + 2616TIP3 H163240 1.304 1.708 8.875 0.0007 -0.6446 0.7387 + 2616TIP3 H263241 1.309 1.601 8.768 2.1490 -1.4570 1.5919 + 2617TIP3 OH263242 6.938 6.308 9.549 -0.1600 0.0806 -0.1692 + 2617TIP3 H163243 6.953 6.398 9.579 1.3333 -0.0559 -0.4059 + 2617TIP3 H263244 7.020 6.263 9.569 -0.9983 -1.3226 0.2204 + 2618TIP3 OH263245 1.774 7.134 9.739 0.1122 -0.7558 0.0666 + 2618TIP3 H163246 1.713 7.129 9.666 -0.4336 -0.7844 0.5164 + 2618TIP3 H263247 1.823 7.215 9.724 -0.2603 -0.5667 -0.1323 + 2619TIP3 OH263248 6.560 6.241 15.122 -0.2529 0.0201 -0.0838 + 2619TIP3 H163249 6.590 6.203 15.204 -0.7366 -1.5190 -0.5785 + 2619TIP3 H263250 6.491 6.302 15.147 -1.5533 -1.6254 0.5985 + 2620TIP3 OH263251 6.352 3.073 11.367 0.3291 -0.1319 0.2513 + 2620TIP3 H163252 6.375 3.163 11.392 -0.4661 -0.1662 1.1447 + 2620TIP3 H263253 6.419 3.049 11.302 0.9568 0.8548 0.5020 + 2621TIP3 OH263254 2.924 4.735 8.705 -0.0962 -0.3407 -0.5806 + 2621TIP3 H163255 2.857 4.803 8.704 0.4402 0.1973 -1.3959 + 2621TIP3 H263256 2.946 4.721 8.612 -0.9221 -2.3672 -0.5294 + 2622TIP3 OH263257 2.327 3.192 10.680 -0.2408 0.2928 -0.4943 + 2622TIP3 H163258 2.389 3.147 10.622 1.7604 0.1344 1.6084 + 2622TIP3 H263259 2.256 3.130 10.692 0.9181 -1.0375 -0.2144 + 2623TIP3 OH263260 10.878 2.845 13.376 -0.4211 0.2412 0.1657 + 2623TIP3 H163261 10.959 2.793 13.376 -0.3784 0.3032 -0.3807 + 2623TIP3 H263262 10.832 2.817 13.455 0.8539 1.3367 1.3417 + 2624TIP3 OH263263 0.594 3.642 14.231 0.4780 -0.2570 -0.0206 + 2624TIP3 H163264 0.607 3.664 14.138 -0.1088 0.2195 0.0005 + 2624TIP3 H263265 0.578 3.548 14.232 0.5535 -0.2740 -0.3987 + 2625TIP3 OH263266 11.207 8.280 13.237 -0.3805 -0.1715 -0.1407 + 2625TIP3 H163267 11.204 8.304 13.330 0.6778 -0.1615 -0.1064 + 2625TIP3 H263268 11.291 8.313 13.206 0.7809 -3.0799 -0.3090 + 2626TIP3 OH263269 0.847 5.024 12.757 0.0881 -0.3525 0.6912 + 2626TIP3 H163270 0.809 5.019 12.670 0.0237 -0.8338 0.7444 + 2626TIP3 H263271 0.794 4.964 12.810 -0.1917 0.3074 1.1806 + 2627TIP3 OH263272 11.670 1.374 14.522 -0.0796 0.0529 0.2184 + 2627TIP3 H163273 11.671 1.278 14.522 0.9271 0.0505 0.4612 + 2627TIP3 H263274 11.754 1.398 14.559 0.5486 1.0398 -1.7188 + 2628TIP3 OH263275 9.621 2.293 16.131 0.2730 -0.2964 0.5775 + 2628TIP3 H163276 9.550 2.241 16.094 1.3996 -1.4040 -0.0750 + 2628TIP3 H263277 9.701 2.247 16.106 1.2629 1.2135 0.8346 + 2629TIP3 OH263278 8.539 9.372 11.531 0.3365 -0.1869 0.1556 + 2629TIP3 H163279 8.557 9.373 11.437 1.7048 -0.0163 0.3974 + 2629TIP3 H263280 8.575 9.288 11.561 -2.8945 -1.7572 0.0644 + 2630TIP3 OH263281 8.913 0.183 11.177 0.0415 0.1640 0.0332 + 2630TIP3 H163282 8.924 0.103 11.230 0.5128 -0.7936 -1.4561 + 2630TIP3 H263283 9.002 0.215 11.163 -0.0706 0.3029 -0.3526 + 2631TIP3 OH263284 5.443 8.040 11.986 0.4557 -0.4051 -0.4822 + 2631TIP3 H163285 5.515 8.043 12.049 -0.6741 0.3776 0.8259 + 2631TIP3 H263286 5.465 8.106 11.921 1.1603 -0.5345 -0.3873 + 2632TIP3 OH263287 6.855 5.290 11.076 0.2480 0.0906 0.4057 + 2632TIP3 H163288 6.778 5.341 11.099 -0.4149 -1.0853 0.8705 + 2632TIP3 H263289 6.820 5.205 11.047 1.2842 0.0883 -0.9299 + 2633TIP3 OH263290 5.173 1.674 10.720 -0.0155 -0.1442 0.2861 + 2633TIP3 H163291 5.116 1.724 10.661 0.4805 0.1672 0.0614 + 2633TIP3 H263292 5.151 1.705 10.807 -1.4361 -1.2959 0.3591 + 2634TIP3 OH263293 0.302 7.115 8.951 -0.3436 -0.0818 0.6545 + 2634TIP3 H163294 0.292 7.044 8.888 0.1326 1.3503 -1.1547 + 2634TIP3 H263295 0.355 7.180 8.904 -2.1872 2.2113 1.5595 + 2635TIP3 OH263296 0.731 1.860 10.136 -0.4112 0.6336 0.5578 + 2635TIP3 H163297 0.671 1.792 10.103 1.2977 -0.1676 -1.0772 + 2635TIP3 H263298 0.734 1.925 10.067 1.4275 0.1083 0.1015 + 2636TIP3 OH263299 4.266 2.462 15.199 0.8066 0.0614 0.0361 + 2636TIP3 H163300 4.230 2.377 15.176 0.7351 -0.6551 2.5388 + 2636TIP3 H263301 4.264 2.512 15.117 -1.2165 -1.5902 -1.0195 + 2637TIP3 OH263302 4.211 0.604 9.122 0.1217 0.1223 0.1414 + 2637TIP3 H163303 4.257 0.676 9.166 -0.4116 1.3100 -1.1472 + 2637TIP3 H263304 4.266 0.527 9.136 0.6332 0.7304 1.7022 + 2638TIP3 OH263305 1.211 1.721 13.147 -0.7203 -0.0182 -0.2522 + 2638TIP3 H163306 1.177 1.807 13.122 0.3256 -0.0401 -1.8770 + 2638TIP3 H263307 1.211 1.670 13.066 -1.0769 -1.4875 0.6333 + 2639TIP3 OH263308 4.256 3.266 10.463 -0.7006 0.8147 0.0112 + 2639TIP3 H163309 4.196 3.191 10.456 -1.2926 1.3533 -0.9360 + 2639TIP3 H263310 4.199 3.340 10.483 -0.1179 1.0338 0.9262 + 2640TIP3 OH263311 4.245 1.071 9.149 -0.6555 0.3212 -0.6143 + 2640TIP3 H163312 4.207 1.155 9.125 2.4340 1.9626 -0.2662 + 2640TIP3 H263313 4.298 1.046 9.073 -1.1782 -1.1538 -0.5383 + 2641TIP3 OH263314 4.723 11.023 10.091 0.0094 -0.7311 -0.5576 + 2641TIP3 H163315 4.798 11.051 10.039 0.0905 -0.8260 -0.4914 + 2641TIP3 H263316 4.670 10.971 10.030 1.0989 -2.5316 -0.0266 + 2642TIP3 OH263317 0.434 2.508 9.590 0.4646 0.1237 0.2725 + 2642TIP3 H163318 0.520 2.484 9.556 0.2635 -1.6410 0.9119 + 2642TIP3 H263319 0.451 2.545 9.676 0.6244 0.3432 0.1474 + 2643TIP3 OH263320 4.191 3.998 7.829 -0.1459 -0.0961 -0.1668 + 2643TIP3 H163321 4.237 3.925 7.789 -1.0515 -0.7584 -0.0349 + 2643TIP3 H263322 4.100 3.989 7.798 -0.0805 1.5437 -0.9509 + 2644TIP3 OH263323 7.729 4.846 10.816 -0.0193 0.3094 -0.4060 + 2644TIP3 H163324 7.646 4.827 10.773 -0.8415 1.4815 0.5690 + 2644TIP3 H263325 7.761 4.761 10.847 -1.0037 -0.1169 -0.5409 + 2645TIP3 OH263326 9.465 10.501 10.529 0.1024 -0.3104 0.5684 + 2645TIP3 H163327 9.523 10.577 10.533 0.0134 -0.2518 0.7496 + 2645TIP3 H263328 9.432 10.491 10.618 0.1313 -0.5772 0.5500 + 2646TIP3 OH263329 5.470 11.603 14.654 0.4222 0.0050 0.0316 + 2646TIP3 H163330 5.522 11.656 14.714 -0.0189 -1.0191 1.3711 + 2646TIP3 H263331 5.379 11.629 14.672 0.2154 -1.0268 0.5656 + 2647TIP3 OH263332 5.198 4.413 8.527 0.2683 0.6047 -0.6038 + 2647TIP3 H163333 5.146 4.346 8.570 3.3856 -0.1044 2.4323 + 2647TIP3 H263334 5.240 4.368 8.453 -0.2587 0.1456 -0.6290 + 2648TIP3 OH263335 1.855 5.165 11.937 -0.4555 0.1648 0.2067 + 2648TIP3 H163336 1.944 5.198 11.920 0.6264 -2.6334 -0.1238 + 2648TIP3 H263337 1.829 5.124 11.854 -1.7022 0.1281 0.6011 + 2649TIP3 OH263338 11.597 11.089 14.562 0.0531 0.1030 -0.2170 + 2649TIP3 H163339 11.643 11.172 14.576 -0.1871 0.2855 -0.5092 + 2649TIP3 H263340 11.523 11.112 14.506 -0.8949 -0.0189 0.9539 + 2650TIP3 OH263341 6.528 4.809 11.589 0.0178 -0.3142 -0.8256 + 2650TIP3 H163342 6.503 4.883 11.534 1.0827 0.5061 -0.2482 + 2650TIP3 H263343 6.468 4.811 11.663 0.0545 -0.0274 -0.8055 + 2651TIP3 OH263344 5.963 5.065 8.096 -0.2884 -0.2175 -0.4215 + 2651TIP3 H163345 5.934 5.051 8.186 -0.1977 0.3050 -0.3100 + 2651TIP3 H263346 5.973 4.977 8.060 0.4844 -0.4499 0.3386 + 2652TIP3 OH263347 5.826 9.958 7.365 -0.1570 -0.4507 -0.4553 + 2652TIP3 H163348 5.744 9.940 7.410 -0.8602 0.5533 -1.2602 + 2652TIP3 H263349 5.869 10.024 7.419 -0.8746 0.5559 -1.0697 + 2653TIP3 OH263350 6.834 7.123 13.769 -0.0473 0.4756 -0.4258 + 2653TIP3 H163351 6.879 7.204 13.793 1.5135 -0.3528 -0.4812 + 2653TIP3 H263352 6.867 7.100 13.683 -1.9400 0.7747 -1.2909 + 2654TIP3 OH263353 0.036 10.778 12.837 0.5788 -0.5528 0.0983 + 2654TIP3 H163354 0.129 10.786 12.819 0.5309 2.3615 0.6488 + 2654TIP3 H263355 -0.003 10.750 12.754 1.7206 0.2337 -0.7288 + 2655TIP3 OH263356 10.502 11.284 13.765 0.7361 0.2930 -0.3589 + 2655TIP3 H163357 10.583 11.334 13.752 1.0461 0.3763 1.5802 + 2655TIP3 H263358 10.531 11.201 13.804 0.0213 -0.4582 -1.3738 + 2656TIP3 OH263359 0.144 1.902 13.356 0.7346 -0.1882 0.2001 + 2656TIP3 H163360 0.140 1.832 13.291 1.6862 -1.3280 1.3238 + 2656TIP3 H263361 0.063 1.891 13.407 -0.5855 1.4140 -1.4152 + 2657TIP3 OH263362 9.708 7.765 11.290 0.0466 0.1866 0.1387 + 2657TIP3 H163363 9.679 7.788 11.378 -0.1868 0.4114 0.0055 + 2657TIP3 H263364 9.680 7.674 11.279 -0.5685 0.3872 0.0299 + 2658TIP3 OH263365 2.917 2.961 8.180 -0.2722 -0.4605 0.0820 + 2658TIP3 H163366 2.979 3.025 8.144 -1.2170 0.6789 0.4141 + 2658TIP3 H263367 2.875 2.923 8.103 1.7844 -2.3086 -0.2366 + 2659TIP3 OH263368 4.418 8.786 15.720 0.7592 -0.2577 -0.8296 + 2659TIP3 H163369 4.456 8.755 15.802 0.5343 0.0148 -0.6196 + 2659TIP3 H263370 4.458 8.872 15.707 2.0558 -0.9832 -1.8620 + 2660TIP3 OH263371 0.428 2.964 15.775 -0.5069 0.2628 0.5739 + 2660TIP3 H163372 0.464 3.027 15.712 -0.8273 0.7009 0.8239 + 2660TIP3 H263373 0.457 2.996 15.860 -1.2337 0.4590 0.7573 + 2661TIP3 OH263374 11.136 7.934 10.348 0.2164 0.1602 0.2052 + 2661TIP3 H163375 11.228 7.907 10.342 0.1830 -0.2448 1.2965 + 2661TIP3 H263376 11.091 7.884 10.281 0.1911 -2.3845 1.9884 + 2662TIP3 OH263377 10.919 9.252 13.356 -0.2499 -0.1255 0.3920 + 2662TIP3 H163378 10.828 9.242 13.385 -1.2131 0.1829 -2.3013 + 2662TIP3 H263379 10.933 9.347 13.354 0.0792 -0.1681 0.5867 + 2663TIP3 OH263380 1.093 10.344 11.867 0.4275 0.0751 0.3185 + 2663TIP3 H163381 1.141 10.402 11.806 -1.0709 1.1978 0.1535 + 2663TIP3 H263382 1.071 10.401 11.940 1.7077 -1.1256 1.7126 + 2664TIP3 OH263383 11.468 0.361 14.025 -0.0382 -0.0966 -0.3024 + 2664TIP3 H163384 11.556 0.394 14.005 -0.3616 0.1473 -1.4550 + 2664TIP3 H263385 11.410 0.429 13.992 -0.6615 -0.0690 0.8208 + 2665TIP3 OH263386 9.771 0.743 8.249 0.0577 0.3193 -0.3500 + 2665TIP3 H163387 9.788 0.815 8.188 1.0504 -0.4345 -1.0035 + 2665TIP3 H263388 9.698 0.773 8.303 0.2264 1.6653 -0.8418 + 2666TIP3 OH263389 4.790 7.680 11.071 -0.2148 -0.1086 -0.0003 + 2666TIP3 H163390 4.859 7.652 11.132 0.9147 0.6474 -0.8842 + 2666TIP3 H263391 4.790 7.613 11.003 0.0120 0.1543 -0.2632 + 2667TIP3 OH263392 4.978 8.500 15.196 0.0192 0.5923 0.5265 + 2667TIP3 H163393 4.953 8.458 15.278 0.4461 1.3912 1.0750 + 2667TIP3 H263394 4.895 8.511 15.149 -0.1802 -0.2157 0.6697 + 2668TIP3 OH263395 5.382 1.755 10.521 0.0256 -0.7325 0.2390 + 2668TIP3 H163396 5.335 1.711 10.593 2.4151 -2.5870 0.8023 + 2668TIP3 H263397 5.406 1.840 10.558 -1.1684 -0.5206 0.6016 + 2669TIP3 OH263398 3.308 3.813 12.517 -0.1210 0.1524 0.5606 + 2669TIP3 H163399 3.232 3.871 12.514 0.1610 0.4978 -0.9328 + 2669TIP3 H263400 3.272 3.725 12.526 -0.6356 0.4176 1.1139 + 2670TIP3 OH263401 11.374 7.377 7.351 -0.2019 0.6508 -0.1571 + 2670TIP3 H163402 11.439 7.386 7.421 -0.2012 -1.6214 0.2141 + 2670TIP3 H263403 11.348 7.467 7.330 2.5801 1.6110 0.1105 + 2671TIP3 OH263404 10.413 8.251 9.990 -0.2470 -0.0724 0.3760 + 2671TIP3 H163405 10.497 8.295 9.974 -0.2362 0.8525 2.6361 + 2671TIP3 H263406 10.424 8.164 9.953 1.0974 0.5777 -0.8443 + 2672TIP3 OH263407 0.465 1.326 15.116 0.0515 -0.7943 -0.4386 + 2672TIP3 H163408 0.539 1.267 15.124 2.7619 1.9325 -2.9550 + 2672TIP3 H263409 0.461 1.371 15.200 0.3419 -1.9248 0.1938 + 2673TIP3 OH263410 6.974 7.885 7.901 0.3914 0.4318 -0.3890 + 2673TIP3 H163411 6.915 7.939 7.849 0.6652 1.9293 0.8071 + 2673TIP3 H263412 6.920 7.851 7.972 0.8558 1.5443 0.5253 + 2674TIP3 OH263413 9.856 6.337 12.671 -0.2448 0.0953 -0.0208 + 2674TIP3 H163414 9.814 6.317 12.755 -0.6609 -1.4276 -0.5587 + 2674TIP3 H263415 9.841 6.259 12.618 0.6245 0.7564 -1.2789 + 2675TIP3 OH263416 11.198 11.029 11.166 0.4269 -0.3535 0.4192 + 2675TIP3 H163417 11.235 11.089 11.101 -0.0394 -0.6953 -0.1677 + 2675TIP3 H263418 11.180 11.085 11.242 -0.3886 0.3501 -0.2712 + 2676TIP3 OH263419 5.894 9.495 13.446 0.1739 0.0820 0.1655 + 2676TIP3 H163420 5.835 9.521 13.517 1.8681 0.6611 1.4301 + 2676TIP3 H263421 5.864 9.408 13.420 -1.1647 0.3204 0.8321 + 2677TIP3 OH263422 2.473 4.249 13.190 -0.3933 -0.1511 0.0111 + 2677TIP3 H163423 2.429 4.199 13.259 -1.8640 1.2459 0.1556 + 2677TIP3 H263424 2.507 4.183 13.129 1.2925 -1.4593 2.2083 + 2678TIP3 OH263425 8.268 7.663 11.702 0.0580 -0.6773 -0.2895 + 2678TIP3 H163426 8.334 7.671 11.634 0.1573 1.8140 -0.0023 + 2678TIP3 H263427 8.317 7.642 11.782 1.0475 3.7032 0.4991 + 2679TIP3 OH263428 8.293 10.183 11.491 0.1958 0.5346 0.2203 + 2679TIP3 H163429 8.374 10.205 11.537 -0.1352 1.8250 0.2295 + 2679TIP3 H263430 8.303 10.222 11.404 0.0013 -0.1715 -0.1235 + 2680TIP3 OH263431 0.820 4.208 9.328 0.5209 0.0170 -0.2120 + 2680TIP3 H163432 0.865 4.133 9.288 1.6682 1.0685 -0.9730 + 2680TIP3 H263433 0.809 4.184 9.420 0.8815 -1.0744 -0.4463 + 2681TIP3 OH263434 6.053 4.926 10.195 0.4161 -0.0976 -0.3879 + 2681TIP3 H163435 6.083 4.871 10.268 -1.1386 0.0932 0.4245 + 2681TIP3 H263436 6.102 5.008 10.207 -1.5589 0.8558 1.9618 + 2682TIP3 OH263437 6.104 6.286 12.437 0.2653 0.2927 -0.1164 + 2682TIP3 H163438 6.010 6.302 12.439 0.0227 -0.9868 0.0071 + 2682TIP3 H263439 6.126 6.281 12.344 -0.0044 -0.4360 -0.1524 + 2683TIP3 OH263440 1.701 1.601 9.631 -0.3137 0.1215 -0.3727 + 2683TIP3 H163441 1.783 1.627 9.673 -0.9832 -0.2140 1.2215 + 2683TIP3 H263442 1.714 1.620 9.538 1.6861 -0.2368 -0.2088 + 2684TIP3 OH263443 9.600 4.848 8.795 0.3597 -0.3976 0.4448 + 2684TIP3 H163444 9.620 4.777 8.857 1.2658 -1.5099 -1.0657 + 2684TIP3 H263445 9.505 4.859 8.801 0.3509 -0.9135 1.5636 + 2685TIP3 OH263446 9.828 2.462 14.637 0.3117 -0.2244 0.4169 + 2685TIP3 H163447 9.824 2.422 14.550 3.0397 -2.9121 1.3477 + 2685TIP3 H263448 9.739 2.495 14.652 -1.2086 -2.7581 -2.0115 + 2686TIP3 OH263449 0.100 2.639 10.288 0.5208 -0.7020 -0.2157 + 2686TIP3 H163450 0.116 2.716 10.343 -0.2675 0.5741 -1.6753 + 2686TIP3 H263451 0.045 2.582 10.342 -1.0094 0.9237 0.0520 + 2687TIP3 OH263452 11.198 5.675 9.969 -0.9033 -0.0797 -0.2124 + 2687TIP3 H163453 11.138 5.688 10.042 -1.5224 -0.5821 -0.6256 + 2687TIP3 H263454 11.181 5.585 9.939 1.0063 -0.7690 0.5454 + 2688TIP3 OH263455 10.035 10.544 8.317 -0.0675 -0.0615 0.1447 + 2688TIP3 H163456 10.014 10.544 8.410 1.3752 -1.2087 0.5073 + 2688TIP3 H263457 9.974 10.480 8.279 0.0123 -0.3234 0.4591 + 2689TIP3 OH263458 11.424 10.356 9.260 0.4259 0.3447 -0.3725 + 2689TIP3 H163459 11.400 10.426 9.199 1.7369 0.9963 -0.1928 + 2689TIP3 H263460 11.431 10.278 9.206 2.8120 1.1435 -1.3844 + 2690TIP3 OH263461 2.548 0.646 14.138 0.2632 -0.0849 -0.1299 + 2690TIP3 H163462 2.580 0.734 14.160 0.6234 0.0989 -1.2990 + 2690TIP3 H263463 2.534 0.649 14.043 -3.7393 0.0130 0.2771 + 2691TIP3 OH263464 10.056 1.180 11.171 0.0657 -1.1213 -0.6929 + 2691TIP3 H163465 10.015 1.096 11.149 0.5279 -1.2542 -1.0594 + 2691TIP3 H263466 9.982 1.240 11.181 -0.2820 -1.6255 -0.1761 + 2692TIP3 OH263467 10.858 4.804 12.938 0.4048 -0.1616 0.3825 + 2692TIP3 H163468 10.803 4.856 12.879 0.5175 -1.8588 -1.3023 + 2692TIP3 H263469 10.820 4.819 13.024 -0.2955 1.7422 -0.2008 + 2693TIP3 OH263470 1.893 5.120 12.410 -0.0848 -0.7403 -0.3138 + 2693TIP3 H163471 1.856 5.150 12.493 -0.3917 1.0905 -1.0412 + 2693TIP3 H263472 1.984 5.097 12.430 -0.5533 -1.7418 0.7835 + 2694TIP3 OH263473 3.999 10.551 10.658 0.7654 0.5462 0.7997 + 2694TIP3 H163474 3.918 10.515 10.693 1.1361 -1.2165 -0.0009 + 2694TIP3 H263475 4.065 10.529 10.724 0.7146 1.3771 1.1363 + 2695TIP3 OH263476 4.670 3.250 12.294 0.1920 0.0285 0.8897 + 2695TIP3 H163477 4.630 3.335 12.313 -0.5939 0.0338 -0.6644 + 2695TIP3 H263478 4.723 3.265 12.216 -2.7933 -1.6379 -1.6552 + 2696TIP3 OH263479 10.638 9.261 14.176 -0.3147 -0.0795 0.0044 + 2696TIP3 H163480 10.547 9.262 14.147 -0.0662 1.2707 -0.8143 + 2696TIP3 H263481 10.644 9.183 14.232 -1.7060 -0.7636 -0.7302 + 2697TIP3 OH263482 9.440 5.871 13.791 -0.3624 0.3116 -0.5390 + 2697TIP3 H163483 9.411 5.961 13.777 -1.4320 0.3010 1.2845 + 2697TIP3 H263484 9.376 5.818 13.744 1.1691 0.4802 -2.9778 + 2698TIP3 OH263485 3.236 10.189 9.725 0.4536 0.2697 0.2039 + 2698TIP3 H163486 3.288 10.270 9.719 -0.1842 0.5915 -1.5418 + 2698TIP3 H263487 3.153 10.217 9.764 0.7093 0.1973 0.8122 + 2699TIP3 OH263488 10.230 1.220 14.556 -0.3853 0.1978 -0.1587 + 2699TIP3 H163489 10.242 1.212 14.461 -2.1059 0.7699 -0.4672 + 2699TIP3 H263490 10.137 1.241 14.566 -0.3879 -0.5712 1.7119 + 2700TIP3 OH263491 1.314 2.073 12.809 0.2074 0.1459 -0.2718 + 2700TIP3 H163492 1.389 2.025 12.842 -0.7875 -0.6364 0.9521 + 2700TIP3 H263493 1.348 2.124 12.736 1.2058 -2.8634 -2.0848 + 2701TIP3 OH263494 9.579 3.414 8.671 -0.2289 -0.3091 -0.3096 + 2701TIP3 H163495 9.520 3.490 8.674 -0.0792 -0.2048 -0.0179 + 2701TIP3 H263496 9.583 3.391 8.578 -1.4980 -0.9187 -0.2416 + 2702TIP3 OH263497 1.130 10.477 8.947 -0.1471 -0.6791 -0.0022 + 2702TIP3 H163498 1.083 10.561 8.942 1.5481 0.2395 -1.5230 + 2702TIP3 H263499 1.126 10.453 9.039 -1.4827 0.5817 0.3112 + 2703TIP3 OH263500 9.264 6.708 11.131 0.2877 -0.7702 0.0925 + 2703TIP3 H163501 9.179 6.746 11.154 1.2998 0.7512 1.5099 + 2703TIP3 H263502 9.258 6.694 11.036 -1.2484 0.0560 0.0300 + 2704TIP3 OH263503 10.725 7.057 13.652 0.4849 -0.6096 -0.0342 + 2704TIP3 H163504 10.783 6.992 13.612 0.2323 -0.8870 0.0465 + 2704TIP3 H263505 10.748 7.139 13.608 -0.8455 -1.1672 -1.9081 + 2705TIP3 OH263506 3.538 8.883 13.149 -0.2334 0.4583 -0.3949 + 2705TIP3 H163507 3.580 8.885 13.236 -1.4161 -2.2703 0.3485 + 2705TIP3 H263508 3.609 8.864 13.089 0.1376 -1.1412 0.4780 + 2706TIP3 OH263509 10.373 7.097 13.264 0.5348 -0.4968 -0.1135 + 2706TIP3 H163510 10.449 7.152 13.244 -0.6399 0.8480 -1.0287 + 2706TIP3 H263511 10.360 7.045 13.184 -0.4243 0.3989 -0.5549 + 2707TIP3 OH263512 1.735 11.542 11.828 -0.0398 0.5101 -0.1987 + 2707TIP3 H163513 1.769 11.599 11.897 0.4374 1.1070 -0.9048 + 2707TIP3 H263514 1.759 11.454 11.856 -0.3583 0.6918 0.6769 + 2708TIP3 OH263515 10.070 3.026 11.235 0.0403 0.3077 0.0506 + 2708TIP3 H163516 10.029 3.089 11.175 -0.3742 -0.1124 -0.1155 + 2708TIP3 H263517 10.100 3.079 11.309 -0.1242 0.7281 -0.1805 + 2709TIP3 OH263518 4.379 5.688 10.030 -0.5867 -0.3940 -0.3812 + 2709TIP3 H163519 4.426 5.767 10.003 -1.3374 0.5777 1.0402 + 2709TIP3 H263520 4.447 5.632 10.066 -0.3989 0.7839 1.1761 + 2710TIP3 OH263521 0.917 6.263 11.168 -0.3205 0.1672 0.3494 + 2710TIP3 H163522 0.898 6.230 11.080 1.2368 -0.7597 0.3185 + 2710TIP3 H263523 0.919 6.185 11.223 -4.1253 0.9464 1.8843 + 2711TIP3 OH263524 9.771 6.034 10.143 0.1793 0.0477 0.3656 + 2711TIP3 H163525 9.802 6.008 10.230 0.7289 -0.9742 -0.1214 + 2711TIP3 H263526 9.735 5.954 10.105 0.6284 0.2975 -0.6304 + 2712TIP3 OH263527 6.502 10.910 14.820 -0.0729 0.2189 0.0650 + 2712TIP3 H163528 6.422 10.883 14.865 -0.1398 0.3630 0.0319 + 2712TIP3 H263529 6.504 11.005 14.830 1.6076 0.0140 2.6796 + 2713TIP3 OH263530 7.369 9.563 9.746 -0.4024 -0.0686 0.0381 + 2713TIP3 H163531 7.457 9.539 9.774 -0.0147 2.0522 0.8736 + 2713TIP3 H263532 7.337 9.622 9.815 -1.5701 0.9910 -1.3322 + 2714TIP3 OH263533 7.029 8.873 10.613 -1.0517 0.0827 0.5459 + 2714TIP3 H163534 7.122 8.870 10.637 -0.5958 -0.6914 -1.1446 + 2714TIP3 H263535 7.011 8.786 10.578 -2.6881 -0.0787 1.6990 + 2715TIP3 OH263536 11.041 5.106 9.146 -0.0340 0.0001 -0.0977 + 2715TIP3 H163537 10.976 5.111 9.216 2.0943 -1.0249 2.1040 + 2715TIP3 H263538 11.105 5.174 9.167 0.2297 0.2517 -1.5748 + 2716TIP3 OH263539 5.605 10.064 7.734 0.5343 0.0502 0.3627 + 2716TIP3 H163540 5.595 9.997 7.667 -0.5989 -1.3041 1.8113 + 2716TIP3 H263541 5.696 10.057 7.762 0.5349 -0.5869 0.2066 + 2717TIP3 OH263542 1.756 10.426 10.621 0.2416 0.0777 0.2363 + 2717TIP3 H163543 1.795 10.402 10.537 -1.4109 0.4982 -0.6970 + 2717TIP3 H263544 1.818 10.395 10.687 2.1897 0.8182 -1.1542 + 2718TIP3 OH263545 4.905 2.005 14.600 -0.8854 -1.0499 -0.6934 + 2718TIP3 H163546 4.834 2.068 14.596 -0.8734 -1.0353 -0.6769 + 2718TIP3 H263547 4.877 1.941 14.665 -0.7192 -0.8386 -0.4133 + 2719TIP3 OH263548 10.868 5.194 10.130 0.1824 -0.0799 0.3429 + 2719TIP3 H163549 10.865 5.192 10.034 -2.2293 -0.0796 0.3622 + 2719TIP3 H263550 10.961 5.186 10.151 0.7231 -0.7141 -1.9757 + 2720TIP3 OH263551 5.460 10.895 14.151 -0.6024 -0.0475 0.3537 + 2720TIP3 H163552 5.424 10.819 14.106 -0.0392 -0.3732 0.4400 + 2720TIP3 H263553 5.429 10.886 14.242 -2.0561 0.8133 -0.0298 + 2721TIP3 OH263554 1.240 11.560 8.359 0.2952 0.1735 1.0128 + 2721TIP3 H163555 1.191 11.481 8.382 2.0831 -0.9540 1.1463 + 2721TIP3 H263556 1.248 11.557 8.264 0.2254 0.2941 1.0029 + 2722TIP3 OH263557 2.873 4.779 12.564 -0.2620 -0.4413 -0.3596 + 2722TIP3 H163558 2.809 4.743 12.502 -1.4551 -0.9261 1.1076 + 2722TIP3 H263559 2.895 4.866 12.528 0.1573 -1.2508 -2.1821 + 2723TIP3 OH263560 9.631 7.309 9.412 -0.1137 -0.5339 -0.3549 + 2723TIP3 H163561 9.538 7.292 9.396 -0.5538 1.6374 -0.4353 + 2723TIP3 H263562 9.631 7.374 9.482 1.2319 1.3553 -2.0086 + 2724TIP3 OH263563 1.378 5.802 15.132 0.3044 0.1562 0.0111 + 2724TIP3 H163564 1.396 5.860 15.206 -0.4379 1.5544 -0.8656 + 2724TIP3 H263565 1.300 5.753 15.158 2.0677 -2.0693 1.6134 + 2725TIP3 OH263566 1.585 0.667 12.506 0.0618 0.0554 -0.5057 + 2725TIP3 H163567 1.677 0.658 12.479 0.3202 -1.7264 0.7426 + 2725TIP3 H263568 1.590 0.705 12.594 -0.2480 -1.7930 0.3475 + 2726TIP3 OH263569 8.640 8.745 13.489 0.1442 -0.1949 -0.0313 + 2726TIP3 H163570 8.727 8.706 13.486 0.4317 0.4479 -0.1748 + 2726TIP3 H263571 8.607 8.736 13.399 0.5163 0.5662 -0.2515 + 2727TIP3 OH263572 4.339 8.865 11.540 -0.0981 0.3155 0.6396 + 2727TIP3 H163573 4.348 8.887 11.448 0.4095 0.2050 0.6604 + 2727TIP3 H263574 4.263 8.806 11.543 1.0511 -1.2860 0.0031 + 2728TIP3 OH263575 2.073 3.202 14.162 -0.4876 -0.1119 0.3847 + 2728TIP3 H163576 2.095 3.110 14.146 -0.2626 -0.1004 0.6308 + 2728TIP3 H263577 2.128 3.228 14.236 0.9043 0.7952 -0.9218 + 2729TIP3 OH263578 9.098 4.692 8.144 0.3642 0.2633 0.4937 + 2729TIP3 H163579 9.022 4.646 8.111 -0.0728 0.2838 1.4344 + 2729TIP3 H263580 9.140 4.729 8.066 1.2668 -2.4794 -0.4154 + 2730TIP3 OH263581 0.196 8.570 9.584 0.5150 -0.2744 -0.2500 + 2730TIP3 H163582 0.142 8.495 9.609 0.4310 -0.2726 -0.4290 + 2730TIP3 H263583 0.256 8.536 9.518 -0.1121 0.0177 -0.9905 + 2731TIP3 OH263584 4.177 1.420 8.127 0.8146 0.3103 -0.0345 + 2731TIP3 H163585 4.147 1.508 8.152 0.2723 0.8012 -2.2079 + 2731TIP3 H263586 4.106 1.362 8.155 2.4570 0.0299 4.1915 + 2732TIP3 OH263587 9.482 9.467 15.433 0.1591 0.5134 0.0645 + 2732TIP3 H163588 9.408 9.512 15.474 1.4654 1.3151 1.7001 + 2732TIP3 H263589 9.501 9.519 15.355 -0.0069 1.2636 0.5080 + 2733TIP3 OH263590 3.109 4.534 22.920 0.3814 0.7033 0.7633 + 2733TIP3 H163591 3.095 4.461 22.981 -0.1962 -2.8627 -3.1589 + 2733TIP3 H263592 3.021 4.566 22.899 -0.2152 -2.4318 -2.5943 + 2734TIP3 OH263593 10.983 2.453 12.674 -0.7423 0.7060 0.0222 + 2734TIP3 H163594 10.954 2.367 12.646 -0.7419 0.5625 0.4452 + 2734TIP3 H263595 11.070 2.438 12.713 0.1366 1.1997 -1.6652 + 2735TIP3 OH263596 3.336 4.501 11.627 -0.1651 -0.5743 0.2132 + 2735TIP3 H163597 3.330 4.522 11.534 -0.9211 -0.9380 0.1657 + 2735TIP3 H263598 3.339 4.405 11.629 0.5692 -0.5492 0.5340 + 2736TIP3 OH263599 0.850 2.549 11.950 -0.5805 -0.0413 0.6469 + 2736TIP3 H163600 0.867 2.496 11.872 -0.5573 -0.2019 0.7597 + 2736TIP3 H263601 0.937 2.563 11.988 -0.4826 0.8550 0.1232 + 2737TIP3 OH263602 11.172 11.589 8.429 0.1881 -0.7329 -0.0639 + 2737TIP3 H163603 11.247 11.597 8.487 -0.3667 0.5405 0.5207 + 2737TIP3 H263604 11.183 11.659 8.365 0.0625 -1.2344 -0.6389 + 2738TIP3 OH263605 2.609 6.010 11.234 -0.1634 0.2004 0.3104 + 2738TIP3 H163606 2.684 5.996 11.176 -0.2216 -0.1176 0.3119 + 2738TIP3 H263607 2.532 5.994 11.179 -0.2087 -0.7122 0.6275 + 2739TIP3 OH263608 6.917 11.578 13.012 -0.3743 0.2794 -0.0716 + 2739TIP3 H163609 6.908 11.665 12.973 0.5699 0.5032 0.1802 + 2739TIP3 H263610 6.830 11.557 13.044 -0.2462 1.9427 1.5393 + 2740TIP3 OH263611 9.176 6.858 11.970 0.4545 0.4126 0.1009 + 2740TIP3 H163612 9.154 6.864 12.063 -2.7157 -1.7918 -0.3138 + 2740TIP3 H263613 9.111 6.914 11.927 -0.4463 -1.3069 -0.8952 + 2741TIP3 OH263614 5.447 9.315 10.858 -0.0665 0.5034 1.0143 + 2741TIP3 H163615 5.500 9.304 10.937 1.0113 -0.1509 0.2097 + 2741TIP3 H263616 5.359 9.287 10.885 0.7982 -2.0970 1.3563 + 2742TIP3 OH263617 8.595 7.523 8.733 -0.1251 0.1464 0.1620 + 2742TIP3 H163618 8.532 7.486 8.670 -1.9905 1.8842 0.8603 + 2742TIP3 H263619 8.608 7.455 8.798 -0.4377 -0.6427 -0.5846 + 2743TIP3 OH263620 5.414 6.653 13.415 -0.3421 0.6628 -0.1989 + 2743TIP3 H163621 5.481 6.589 13.440 0.1785 0.7684 -1.2504 + 2743TIP3 H263622 5.336 6.600 13.398 0.1262 0.2598 -1.2108 + 2744TIP3 OH263623 3.521 1.470 9.342 0.1912 0.4327 0.4205 + 2744TIP3 H163624 3.595 1.471 9.402 0.0696 0.3732 0.5728 + 2744TIP3 H263625 3.535 1.394 9.286 -0.7338 -0.7221 1.6943 + 2745TIP3 OH263626 4.271 2.817 12.221 0.2291 -0.1353 0.1289 + 2745TIP3 H163627 4.323 2.870 12.161 -1.8997 0.2331 -1.5082 + 2745TIP3 H263628 4.253 2.875 12.295 3.7786 -0.9292 1.8238 + 2746TIP3 OH263629 7.960 10.585 10.878 -0.4400 -0.0807 -0.1518 + 2746TIP3 H163630 7.870 10.584 10.910 -0.4023 -1.7502 0.0052 + 2746TIP3 H263631 8.010 10.624 10.950 -0.9408 0.1789 0.0626 + 2747TIP3 OH263632 11.067 6.797 15.096 -0.1663 -0.4369 0.0677 + 2747TIP3 H163633 11.070 6.847 15.178 0.2958 -0.0459 -0.1850 + 2747TIP3 H263634 10.985 6.824 15.054 0.2957 0.4501 -0.2788 + 2748TIP3 OH263635 6.840 5.440 14.300 0.2473 0.2201 -0.4685 + 2748TIP3 H163636 6.875 5.445 14.389 -0.8293 0.6557 -0.0558 + 2748TIP3 H263637 6.908 5.479 14.245 1.7947 -1.8204 -0.1270 + 2749TIP3 OH263638 6.596 11.136 10.011 -0.2603 -0.5351 -0.2586 + 2749TIP3 H163639 6.526 11.080 9.978 -2.0548 2.0373 -1.2058 + 2749TIP3 H263640 6.604 11.205 9.944 1.5715 0.5111 0.9638 + 2750TIP3 OH263641 10.902 9.734 12.081 0.0490 0.3563 -0.1334 + 2750TIP3 H163642 10.875 9.675 12.151 0.3170 -0.7366 -0.9109 + 2750TIP3 H263643 10.978 9.690 12.042 0.5494 1.4651 -0.4383 + 2751TIP3 OH263644 8.815 8.431 16.518 0.5318 0.6661 0.1001 + 2751TIP3 H163645 8.893 8.379 16.534 0.0823 0.1233 0.5679 + 2751TIP3 H263646 8.846 8.521 16.518 1.2610 0.4212 -0.3704 + 2752TIP3 OH263647 3.468 1.110 8.637 0.2080 0.3418 -0.0752 + 2752TIP3 H163648 3.512 1.138 8.556 0.9033 -0.6663 -0.0552 + 2752TIP3 H263649 3.538 1.074 8.691 -0.3855 0.2779 0.6587 + 2753TIP3 OH263650 5.539 8.832 13.347 0.0627 0.5634 0.3405 + 2753TIP3 H163651 5.621 8.873 13.319 -0.4615 1.2862 -0.2022 + 2753TIP3 H263652 5.479 8.906 13.359 -0.7109 0.0017 0.0286 + 2754TIP3 OH263653 4.848 6.720 12.336 0.5048 0.1386 -0.1715 + 2754TIP3 H163654 4.842 6.653 12.267 -0.1177 -0.5449 0.5287 + 2754TIP3 H263655 4.768 6.709 12.387 2.2203 -1.3598 2.4360 + 2755TIP3 OH263656 8.999 11.088 11.696 -0.1494 -0.5053 -0.0433 + 2755TIP3 H163657 8.950 11.016 11.657 -0.7548 -0.3360 0.4042 + 2755TIP3 H263658 9.084 11.086 11.650 -0.5076 -0.8947 -0.7069 + 2756TIP3 OH263659 10.574 2.722 7.651 1.2030 0.3230 0.2197 + 2756TIP3 H163660 10.500 2.762 7.606 1.2116 0.9376 0.7342 + 2756TIP3 H263661 10.609 2.659 7.588 -1.0783 -1.6006 0.7728 + 2757TIP3 OH263662 10.557 7.203 10.640 0.3795 0.4345 0.1061 + 2757TIP3 H163663 10.574 7.133 10.703 -0.8159 -2.2081 -2.2853 + 2757TIP3 H263664 10.640 7.215 10.594 0.2847 -0.2656 -0.2511 + 2758TIP3 OH263665 9.821 2.204 13.987 -0.7979 0.6705 0.5874 + 2758TIP3 H163666 9.880 2.279 13.986 1.1634 -0.7390 2.1890 + 2758TIP3 H263667 9.820 2.174 14.078 -0.8828 -1.6748 -0.1017 + 2759TIP3 OH263668 10.337 8.317 13.647 -0.0904 -0.4203 -0.5217 + 2759TIP3 H163669 10.340 8.309 13.742 1.5946 2.2547 -0.2574 + 2759TIP3 H263670 10.339 8.226 13.616 -0.9727 -1.3794 1.9504 + 2760TIP3 OH263671 9.662 2.522 9.370 0.9436 -0.1452 0.1738 + 2760TIP3 H163672 9.714 2.474 9.305 2.1062 -0.6113 1.4047 + 2760TIP3 H263673 9.594 2.566 9.318 1.0767 -1.4845 -1.2108 + 2761TIP3 OH263674 1.866 3.262 12.937 0.4975 -0.2764 0.1137 + 2761TIP3 H163675 1.955 3.295 12.924 -0.2648 1.4225 -1.4035 + 2761TIP3 H263676 1.850 3.207 12.860 0.1077 -0.2390 0.1655 + 2762TIP3 OH263677 8.470 3.674 10.273 0.1017 -0.3556 -0.1128 + 2762TIP3 H163678 8.425 3.638 10.197 3.0006 -2.0523 -1.2066 + 2762TIP3 H263679 8.415 3.649 10.348 -1.8408 -0.3288 -1.4692 + 2763TIP3 OH263680 6.073 11.455 13.263 0.8734 -0.5223 0.1367 + 2763TIP3 H163681 6.014 11.433 13.336 0.2075 -0.5459 -0.4066 + 2763TIP3 H263682 6.015 11.478 13.191 1.5419 1.8543 0.2957 + 2764TIP3 OH263683 0.490 9.518 8.990 0.2221 0.4163 -0.1714 + 2764TIP3 H163684 0.524 9.530 8.902 0.6555 2.9846 0.2800 + 2764TIP3 H263685 0.567 9.523 9.047 0.0817 -2.1357 0.3740 + 2765TIP3 OH263686 11.273 0.649 12.265 -0.1463 0.1034 -0.0902 + 2765TIP3 H163687 11.244 0.732 12.302 -0.0971 0.6662 -1.2573 + 2765TIP3 H263688 11.314 0.603 12.338 0.7570 1.5522 0.3588 + 2766TIP3 OH263689 2.571 8.918 13.414 0.6822 0.1788 0.0849 + 2766TIP3 H163690 2.625 8.934 13.336 -1.1909 1.4948 -1.0250 + 2766TIP3 H263691 2.558 9.005 13.452 -1.1564 0.0246 -0.0872 + 2767TIP3 OH263692 3.481 4.821 10.307 0.8909 -0.1208 0.8599 + 2767TIP3 H163693 3.397 4.867 10.312 0.4115 -1.0230 1.3003 + 2767TIP3 H263694 3.545 4.891 10.295 -0.0327 0.4928 -0.9278 + 2768TIP3 OH263695 3.204 6.100 13.317 -0.2337 -0.6049 -0.2406 + 2768TIP3 H163696 3.244 6.136 13.396 2.4592 -2.0679 -0.7972 + 2768TIP3 H263697 3.169 6.176 13.271 -0.7000 0.4309 1.7100 + 2769TIP3 OH263698 1.311 6.567 9.511 -0.3666 0.1383 0.4191 + 2769TIP3 H163699 1.324 6.507 9.585 0.5885 -0.4341 -0.1825 + 2769TIP3 H263700 1.228 6.540 9.473 -0.3516 -0.2623 0.6575 + 2770TIP3 OH263701 10.188 3.453 9.043 -0.6672 -0.2061 -0.3218 + 2770TIP3 H163702 10.123 3.496 8.988 0.2058 -0.2093 -1.3872 + 2770TIP3 H263703 10.222 3.381 8.990 -1.3197 -1.5665 1.0243 + 2771TIP3 OH263704 8.208 2.449 14.714 0.0043 0.2826 0.2669 + 2771TIP3 H163705 8.277 2.509 14.742 0.0784 -0.0670 0.8462 + 2771TIP3 H263706 8.184 2.401 14.794 -0.8305 0.3258 0.0489 + 2772TIP3 OH263707 10.550 11.287 9.531 -0.4670 -0.8194 0.3350 + 2772TIP3 H163708 10.455 11.281 9.534 -0.8612 2.4626 -0.6467 + 2772TIP3 H263709 10.573 11.257 9.443 -0.8782 0.3019 -0.1745 + 2773TIP3 OH263710 9.798 3.101 9.217 -0.2352 -0.4010 -0.0478 + 2773TIP3 H163711 9.724 3.045 9.242 -0.2450 0.0887 1.0671 + 2773TIP3 H263712 9.807 3.087 9.122 -3.2173 1.2075 -0.7139 + 2774TIP3 OH263713 1.553 0.908 9.091 -0.4572 -0.4165 1.2221 + 2774TIP3 H163714 1.602 0.872 9.017 -0.3847 -0.9552 1.5267 + 2774TIP3 H263715 1.594 0.992 9.109 0.7364 -1.0922 1.8222 + 2775TIP3 OH263716 2.922 8.776 9.116 -0.2943 -0.4880 -0.0775 + 2775TIP3 H163717 2.942 8.763 9.024 0.3455 -2.3092 0.2619 + 2775TIP3 H263718 2.827 8.792 9.119 -0.3438 -0.5924 -1.0274 + 2776TIP3 OH263719 7.588 10.144 15.427 -0.4940 0.3865 0.0266 + 2776TIP3 H163720 7.573 10.086 15.502 1.0724 2.1374 1.8300 + 2776TIP3 H263721 7.630 10.088 15.361 3.6947 -0.1842 2.7632 + 2777TIP3 OH263722 9.664 5.576 11.678 0.0202 -0.5666 -0.5920 + 2777TIP3 H163723 9.630 5.499 11.632 -0.9101 -0.6887 0.2575 + 2777TIP3 H263724 9.622 5.650 11.634 -1.2284 -0.7072 0.3197 + 2778TIP3 OH263725 10.139 9.427 8.669 -1.0419 0.4396 -0.2180 + 2778TIP3 H163726 10.060 9.455 8.715 -1.7879 -1.5540 -0.1750 + 2778TIP3 H263727 10.122 9.336 8.646 1.4992 -0.2558 0.3356 + 2779TIP3 OH263728 4.430 4.370 12.071 0.0623 1.1265 -0.1716 + 2779TIP3 H163729 4.429 4.274 12.076 1.0173 1.1172 0.0517 + 2779TIP3 H263730 4.341 4.393 12.046 -0.1249 0.1645 -0.4585 + 2780TIP3 OH263731 4.308 2.093 7.435 -0.4382 0.6396 0.0014 + 2780TIP3 H163732 4.280 2.105 7.526 -1.1103 0.2274 -0.1501 + 2780TIP3 H263733 4.260 2.159 7.386 -1.1507 -0.0589 -0.2568 + 2781TIP3 OH263734 5.621 11.053 14.799 -0.2351 -0.3208 -0.5328 + 2781TIP3 H163735 5.682 11.127 14.792 -1.4274 0.5518 -2.7806 + 2781TIP3 H263736 5.584 11.061 14.887 -0.1667 1.6506 -0.6278 + 2782TIP3 OH263737 4.794 0.294 12.417 0.2948 0.0533 -0.7251 + 2782TIP3 H163738 4.775 0.239 12.493 0.9268 2.5885 1.4003 + 2782TIP3 H263739 4.884 0.273 12.393 -0.0162 -0.9929 -1.0146 + 2783TIP3 OH263740 9.143 7.384 16.083 -0.0292 0.2139 -0.0801 + 2783TIP3 H163741 9.187 7.299 16.088 -1.2192 -0.4258 -0.2638 + 2783TIP3 H263742 9.060 7.371 16.128 -0.5433 1.0792 -0.7493 + 2784TIP3 OH263743 9.835 10.429 15.841 -0.3770 0.1651 0.2546 + 2784TIP3 H163744 9.914 10.426 15.895 0.1738 -0.5740 -0.5663 + 2784TIP3 H263745 9.771 10.376 15.889 -0.2587 0.4538 0.7375 + 2785TIP3 OH263746 0.580 3.752 10.259 -0.0493 0.0300 -0.2563 + 2785TIP3 H163747 0.656 3.723 10.208 -0.0980 -0.0971 -0.2587 + 2785TIP3 H263748 0.578 3.847 10.248 0.8339 0.1834 0.7461 + 2786TIP3 OH263749 4.880 10.467 15.446 0.3177 -0.2809 0.2397 + 2786TIP3 H163750 4.906 10.444 15.357 0.3593 -0.4724 0.2989 + 2786TIP3 H263751 4.875 10.382 15.491 1.8297 -0.0811 0.8319 + 2787TIP3 OH263752 0.238 3.664 12.682 -0.0315 -0.1632 -0.3553 + 2787TIP3 H163753 0.199 3.745 12.714 -4.0897 -2.1694 0.4691 + 2787TIP3 H263754 0.244 3.608 12.760 2.6990 -0.7627 -0.8861 + 2788TIP3 OH263755 0.121 5.982 9.440 -0.2078 0.1523 0.3869 + 2788TIP3 H163756 0.195 6.001 9.382 -0.8352 -0.9665 -0.8485 + 2788TIP3 H263757 0.045 6.012 9.391 -0.6557 0.4172 1.2372 + 2789TIP3 OH263758 7.762 11.238 17.134 -0.8016 -0.0242 -0.1718 + 2789TIP3 H163759 7.805 11.320 17.111 0.7503 -0.2638 1.6994 + 2789TIP3 H263760 7.732 11.250 17.224 2.9793 -2.7112 1.7179 + 2790TIP3 OH263761 6.790 3.115 15.376 -0.4378 -0.1398 -0.2560 + 2790TIP3 H163762 6.846 3.038 15.367 1.4152 1.1785 -0.6258 + 2790TIP3 H263763 6.733 3.112 15.300 0.4508 -0.5343 -0.9286 + 2791TIP3 OH263764 9.387 0.785 9.712 0.0030 0.0294 -0.2877 + 2791TIP3 H163765 9.447 0.859 9.711 -1.9357 1.7505 1.0748 + 2791TIP3 H263766 9.380 0.760 9.804 -1.1534 -0.2926 -0.4435 + 2792TIP3 OH263767 4.611 1.931 12.093 -0.0536 -0.1073 0.1770 + 2792TIP3 H163768 4.686 1.874 12.083 -0.1653 -0.6683 2.0794 + 2792TIP3 H263769 4.646 2.009 12.137 -0.5276 -0.3393 1.0052 + 2793TIP3 OH263770 3.124 8.319 9.163 -0.3496 0.3448 -0.1056 + 2793TIP3 H163771 3.100 8.333 9.072 -2.9702 3.8938 0.8913 + 2793TIP3 H263772 3.078 8.239 9.189 1.0539 -1.1574 -1.9455 + 2794TIP3 OH263773 5.877 6.178 10.737 -0.0872 -0.6411 0.1010 + 2794TIP3 H163774 5.952 6.174 10.796 0.2034 1.3974 -0.0729 + 2794TIP3 H263775 5.826 6.253 10.767 -1.2581 -1.0715 -0.7260 + 2795TIP3 OH263776 10.005 1.754 9.533 0.2314 -0.6651 0.4672 + 2795TIP3 H163777 10.037 1.810 9.604 -0.1105 -1.8092 1.5746 + 2795TIP3 H263778 10.036 1.666 9.556 0.0219 -1.0774 -0.7578 + 2796TIP3 OH263779 1.659 1.145 13.061 0.2882 0.0095 0.0451 + 2796TIP3 H163780 1.688 1.236 13.050 2.2633 -0.6093 -0.1092 + 2796TIP3 H263781 1.652 1.111 12.972 -0.1725 -0.1002 0.1171 + 2797TIP3 OH263782 9.414 10.350 14.580 -0.7124 0.4094 -0.1250 + 2797TIP3 H163783 9.503 10.360 14.613 -0.5333 -0.7703 -0.2022 + 2797TIP3 H263784 9.374 10.436 14.593 0.0075 0.5829 1.1767 + 2798TIP3 OH263785 2.892 6.673 12.260 -0.1357 -0.0908 0.5215 + 2798TIP3 H163786 2.863 6.679 12.169 -0.5812 -0.0311 0.6680 + 2798TIP3 H263787 2.981 6.707 12.258 0.1139 -0.7294 -0.0147 + 2799TIP3 OH263788 2.236 7.553 14.136 -0.2545 -0.1069 0.0504 + 2799TIP3 H163789 2.171 7.550 14.206 -0.6596 -0.9486 -0.3494 + 2799TIP3 H263790 2.209 7.485 14.075 -0.3595 1.1278 -1.3295 + 2800TIP3 OH263791 5.208 4.367 14.187 0.1893 0.4797 0.4749 + 2800TIP3 H163792 5.211 4.462 14.202 -1.0576 1.0603 -2.2642 + 2800TIP3 H263793 5.264 4.354 14.110 1.5724 -1.2908 1.6960 + 2801TIP3 OH263794 9.280 2.762 8.805 0.4547 0.3582 0.0179 + 2801TIP3 H163795 9.308 2.795 8.719 -1.4197 3.5873 0.4579 + 2801TIP3 H263796 9.233 2.681 8.786 1.6604 0.0122 -1.7481 + 2802TIP3 OH263797 6.790 11.470 12.038 0.1227 0.1651 -0.1033 + 2802TIP3 H163798 6.698 11.446 12.055 0.2748 -1.1683 -0.9890 + 2802TIP3 H263799 6.785 11.551 11.988 -0.6078 -0.3167 -0.8272 + 2803TIP3 OH263800 10.659 2.056 6.914 0.1450 -0.2072 -0.4073 + 2803TIP3 H163801 10.566 2.074 6.905 0.4355 2.5384 0.8485 + 2803TIP3 H263802 10.673 2.050 7.008 1.2097 -0.8662 -0.5932 + 2804TIP3 OH263803 8.462 6.201 11.590 -0.3509 0.0664 0.2984 + 2804TIP3 H163804 8.440 6.161 11.506 0.6389 -0.7441 0.3992 + 2804TIP3 H263805 8.520 6.274 11.567 -0.2272 -0.0417 0.2693 + 2805TIP3 OH263806 6.161 1.340 13.895 0.0506 0.2194 0.1586 + 2805TIP3 H163807 6.233 1.292 13.853 -0.4054 0.4856 -0.9797 + 2805TIP3 H263808 6.083 1.309 13.849 -0.9842 -2.1375 3.1847 + 2806TIP3 OH263809 3.897 9.739 14.642 0.4484 -0.2052 0.0593 + 2806TIP3 H163810 3.960 9.708 14.707 -0.4321 0.2704 1.1727 + 2806TIP3 H263811 3.924 9.696 14.561 -0.3800 -3.5120 1.3744 + 2807TIP3 OH263812 3.676 9.726 14.042 0.1641 0.5353 -0.5688 + 2807TIP3 H163813 3.710 9.695 14.125 2.1824 -2.1207 -2.2221 + 2807TIP3 H263814 3.584 9.746 14.060 0.4060 -0.4055 2.1605 + 2808TIP3 OH263815 9.820 4.062 8.060 0.2432 -0.1710 -0.5929 + 2808TIP3 H163816 9.835 3.969 8.041 1.7584 -0.3644 1.2742 + 2808TIP3 H263817 9.892 4.107 8.015 -0.1381 0.0507 -0.9860 + 2809TIP3 OH263818 6.688 10.768 12.429 0.0064 -0.5437 -0.4138 + 2809TIP3 H163819 6.750 10.800 12.494 -1.6991 2.8949 -0.2525 + 2809TIP3 H263820 6.616 10.731 12.480 -0.7816 1.0589 -0.3045 + 2810TIP3 OH263821 10.418 2.628 11.428 0.2226 -0.1156 0.0404 + 2810TIP3 H163822 10.511 2.640 11.450 0.8339 2.2661 -3.1253 + 2810TIP3 H263823 10.419 2.574 11.349 -0.9933 0.7795 -0.6080 + 2811TIP3 OH263824 2.058 11.593 9.313 -0.3452 -0.0175 -0.1530 + 2811TIP3 H163825 2.024 11.514 9.354 -0.0382 -1.3049 -2.2260 + 2811TIP3 H263826 1.998 11.611 9.241 -0.3923 1.6587 0.2537 + 2812TIP3 OH263827 2.479 10.287 14.945 0.5603 0.5905 0.0110 + 2812TIP3 H163828 2.474 10.251 15.033 -1.4726 -1.3298 -0.7919 + 2812TIP3 H263829 2.390 10.314 14.924 0.9556 0.8028 -1.5263 + 2813TIP3 OH263830 4.514 7.776 12.037 -0.7516 -0.0516 -0.2750 + 2813TIP3 H163831 4.551 7.864 12.033 -0.7545 -0.0780 -0.8593 + 2813TIP3 H263832 4.590 7.718 12.032 -0.8054 -0.0926 -0.6345 + 2814TIP3 OH263833 3.217 9.535 9.324 -0.1891 0.6061 0.8069 + 2814TIP3 H163834 3.179 9.605 9.378 -2.3964 0.2573 -0.1599 + 2814TIP3 H263835 3.193 9.560 9.235 1.3848 -0.0141 0.1836 + 2815TIP3 OH263836 9.923 8.069 8.217 -0.7622 -0.4415 -0.0913 + 2815TIP3 H163837 9.887 7.997 8.166 0.1974 0.1070 -1.6227 + 2815TIP3 H263838 9.996 8.030 8.266 0.8824 -0.2621 -2.2404 + 2816TIP3 OH263839 8.333 9.343 10.651 0.3410 0.0006 -0.0523 + 2816TIP3 H163840 8.397 9.395 10.699 -0.0947 0.6314 -0.1405 + 2816TIP3 H263841 8.379 9.262 10.630 0.7837 0.0431 0.7397 + 2817TIP3 OH263842 1.808 6.027 10.005 0.2050 0.5705 0.2174 + 2817TIP3 H163843 1.765 6.064 10.082 0.2922 0.7044 0.2018 + 2817TIP3 H263844 1.752 6.053 9.932 1.2619 2.3349 -0.0284 + 2818TIP3 OH263845 8.770 4.196 9.645 0.3766 -0.1333 -0.0170 + 2818TIP3 H163846 8.736 4.173 9.558 -1.7536 -1.6703 1.1185 + 2818TIP3 H263847 8.745 4.288 9.656 1.6857 0.4409 -1.4214 + 2819TIP3 OH263848 2.586 3.285 14.523 -0.3959 -0.4843 0.1117 + 2819TIP3 H163849 2.509 3.248 14.566 -0.5882 -0.9908 -0.6496 + 2819TIP3 H263850 2.567 3.379 14.516 -0.1177 -0.2835 1.6106 + 2820TIP3 OH263851 9.504 9.350 8.843 -0.4672 -0.0187 -0.2507 + 2820TIP3 H163852 9.532 9.297 8.918 -0.6738 -0.0489 -0.1934 + 2820TIP3 H263853 9.481 9.286 8.776 2.5287 -0.0170 -1.4358 + 2821TIP3 OH263854 3.608 3.922 9.898 0.4784 -0.0653 -0.3649 + 2821TIP3 H163855 3.612 3.999 9.955 -1.7060 0.7766 -1.2419 + 2821TIP3 H263856 3.621 3.848 9.957 -0.5086 0.8402 1.0671 + 2822TIP3 OH263857 8.211 9.629 15.192 -0.6646 -0.1046 -0.0283 + 2822TIP3 H163858 8.250 9.643 15.106 0.5411 -2.2969 0.0883 + 2822TIP3 H263859 8.139 9.692 15.196 1.3429 2.4542 -1.2078 + 2823TIP3 OH263860 3.841 9.062 11.184 0.0914 0.5125 0.8842 + 2823TIP3 H163861 3.897 9.085 11.110 -2.5106 1.1120 -1.0033 + 2823TIP3 H263862 3.836 9.143 11.236 -1.2177 1.3371 -0.4643 + 2824TIP3 OH263863 6.409 0.766 14.590 0.0279 0.1362 -0.2293 + 2824TIP3 H163864 6.370 0.752 14.676 -0.8684 0.3329 -0.5976 + 2824TIP3 H263865 6.504 0.768 14.607 -0.1751 1.2778 0.9051 + 2825TIP3 OH263866 11.443 0.965 14.307 0.1675 -0.0744 -0.2964 + 2825TIP3 H163867 11.351 0.947 14.289 -0.2268 1.8717 -0.4727 + 2825TIP3 H263868 11.491 0.902 14.253 -1.0319 -1.5911 0.3310 + 2826TIP3 OH263869 0.600 4.477 9.020 0.5666 -0.0409 0.0250 + 2826TIP3 H163870 0.544 4.552 9.041 -0.3473 -1.0148 1.2468 + 2826TIP3 H263871 0.542 4.402 9.028 1.8361 -1.0086 0.4153 + 2827TIP3 OH263872 7.815 3.380 9.987 0.1443 0.3784 0.0826 + 2827TIP3 H163873 7.818 3.470 10.017 0.2022 1.1662 -2.1107 + 2827TIP3 H263874 7.812 3.328 10.067 -0.5118 2.3293 1.3922 + 2828TIP3 OH263875 0.941 7.471 9.636 -0.1899 0.5280 -0.2137 + 2828TIP3 H163876 0.974 7.402 9.694 -2.7240 0.8846 1.8207 + 2828TIP3 H263877 1.002 7.543 9.649 -0.3569 0.3850 1.6067 + 2829TIP3 OH263878 7.595 10.372 13.959 -0.1297 -0.4951 -0.7754 + 2829TIP3 H163879 7.588 10.454 14.008 1.2352 -0.2736 -0.9060 + 2829TIP3 H263880 7.577 10.304 14.023 4.6093 -0.4337 1.0680 + 2830TIP3 OH263881 1.561 0.851 8.211 -0.4710 0.5125 -0.0966 + 2830TIP3 H163882 1.621 0.876 8.141 -1.6203 -0.4302 -1.4780 + 2830TIP3 H263883 1.585 0.761 8.233 -2.7871 -0.8184 -2.3887 + 2831TIP3 OH263884 6.077 2.056 13.822 -0.1565 -0.4944 -0.6344 + 2831TIP3 H163885 6.026 2.079 13.899 1.9683 0.7745 0.4778 + 2831TIP3 H263886 6.067 1.961 13.815 -1.4700 -0.4591 0.3725 + 2832TIP3 OH263887 6.369 0.323 13.795 0.0787 0.0961 -0.2018 + 2832TIP3 H163888 6.356 0.326 13.700 -1.4015 -0.1774 -0.0320 + 2832TIP3 H263889 6.358 0.414 13.824 -1.4763 -0.1108 -0.0776 + 2833TIP3 OH263890 7.112 10.906 10.195 -0.3103 0.4128 0.0040 + 2833TIP3 H163891 7.035 10.961 10.186 0.6579 1.8624 0.3245 + 2833TIP3 H263892 7.142 10.892 10.105 -0.8861 -0.0951 -0.1152 + 2834TIP3 OH263893 1.149 10.074 11.871 -0.2383 0.7062 -0.4378 + 2834TIP3 H163894 1.240 10.090 11.846 -0.1001 2.2502 0.9229 + 2834TIP3 H263895 1.108 10.160 11.872 -0.8998 0.4257 1.9891 + 2835TIP3 OH263896 8.364 1.294 15.282 -0.0885 -0.2736 -0.2983 + 2835TIP3 H163897 8.406 1.208 15.282 -1.0977 -0.7915 0.3644 + 2835TIP3 H263898 8.337 1.307 15.373 -1.9085 -0.2576 -0.8129 + 2836TIP3 OH263899 9.242 8.556 7.815 -0.0861 -1.0534 -0.1495 + 2836TIP3 H163900 9.149 8.554 7.795 -0.2290 -0.9024 0.4856 + 2836TIP3 H263901 9.270 8.465 7.811 0.0554 -0.9682 -1.7384 + 2837TIP3 OH263902 7.896 5.681 14.840 0.1144 -0.7396 -0.1304 + 2837TIP3 H163903 7.868 5.600 14.884 -1.3879 1.1121 2.5784 + 2837TIP3 H263904 7.815 5.726 14.818 0.8964 -0.4840 -2.8837 + 2838TIP3 OH263905 11.226 7.972 8.620 -0.0558 0.1916 0.0320 + 2838TIP3 H163906 11.316 7.939 8.612 -0.1513 -0.5391 1.6302 + 2838TIP3 H263907 11.234 8.066 8.604 0.6609 -0.1329 -1.8161 + 2839TIP3 OH263908 3.341 6.370 15.201 0.1941 -0.0743 0.0208 + 2839TIP3 H163909 3.336 6.276 15.222 -2.2304 -0.2642 -1.1305 + 2839TIP3 H263910 3.375 6.410 15.281 -1.4109 -1.6334 1.5670 + 2840TIP3 OH263911 6.628 0.641 10.936 0.1947 0.8660 0.0386 + 2840TIP3 H163912 6.657 0.687 10.858 0.3368 -0.5699 -0.8016 + 2840TIP3 H263913 6.675 0.557 10.933 -2.0811 -0.4932 -0.0193 + 2841TIP3 OH263914 0.509 3.044 14.763 -0.1271 0.6776 0.8099 + 2841TIP3 H163915 0.467 2.983 14.702 1.2383 0.2153 0.2846 + 2841TIP3 H263916 0.450 3.047 14.838 -0.3784 -1.0694 0.7282 + 2842TIP3 OH263917 0.664 3.567 11.762 -0.3551 0.1505 0.2071 + 2842TIP3 H163918 0.721 3.529 11.829 -0.1720 1.2627 0.7035 + 2842TIP3 H263919 0.674 3.508 11.687 -1.0573 -1.4823 1.3208 + 2843TIP3 OH263920 5.610 11.089 16.332 0.5778 0.0701 0.3591 + 2843TIP3 H163921 5.582 10.998 16.337 1.4027 -0.2127 0.0169 + 2843TIP3 H263922 5.529 11.140 16.334 0.1847 -0.5633 2.6279 + 2844TIP3 OH263923 8.743 6.762 9.402 -0.1020 -0.0195 -0.7147 + 2844TIP3 H163924 8.724 6.674 9.369 -0.3627 0.0125 -0.6493 + 2844TIP3 H263925 8.659 6.807 9.400 0.5504 1.4344 -4.2853 + 2845TIP3 OH263926 3.067 5.615 11.412 0.2955 0.2047 0.7130 + 2845TIP3 H163927 3.158 5.645 11.421 0.6497 -0.6948 0.3012 + 2845TIP3 H263928 3.015 5.683 11.454 1.2062 0.4520 1.4796 + 2846TIP3 OH263929 7.339 8.101 13.242 -0.2178 0.0843 0.2979 + 2846TIP3 H163930 7.336 8.190 13.208 1.6473 0.7355 1.7075 + 2846TIP3 H263931 7.305 8.107 13.331 0.7080 -0.4332 0.7038 + 2847TIP3 OH263932 5.877 6.109 12.306 0.9127 0.7197 -0.0876 + 2847TIP3 H163933 5.816 6.058 12.253 -0.4941 1.3615 0.8189 + 2847TIP3 H263934 5.953 6.052 12.319 0.1647 -0.4213 -0.6079 + 2848TIP3 OH263935 2.133 2.339 13.467 -0.5430 -0.1857 0.1049 + 2848TIP3 H163936 2.191 2.402 13.509 0.3471 0.2536 -1.6664 + 2848TIP3 H263937 2.178 2.255 13.475 0.5466 0.1926 -1.4782 + 2849TIP3 OH263938 0.285 0.514 11.473 -0.0838 -0.5245 -0.0330 + 2849TIP3 H163939 0.251 0.489 11.559 0.8596 -0.6001 0.3241 + 2849TIP3 H263940 0.242 0.454 11.411 -2.5069 0.9636 0.0793 + 2850TIP3 OH263941 1.208 7.714 8.626 -0.0610 -0.0805 0.2658 + 2850TIP3 H163942 1.283 7.662 8.656 1.1072 0.9202 -0.8117 + 2850TIP3 H263943 1.194 7.778 8.697 1.5891 1.1722 -0.4635 + 2851TIP3 OH263944 7.695 11.616 14.502 0.1708 -0.3464 -0.1471 + 2851TIP3 H163945 7.710 11.668 14.581 -1.0573 -0.8244 0.4434 + 2851TIP3 H263946 7.600 11.603 14.500 0.3205 -1.5159 -0.9415 + 2852TIP3 OH263947 11.156 7.280 13.172 0.2150 0.8112 0.0345 + 2852TIP3 H163948 11.112 7.210 13.124 0.7515 -0.7112 1.6474 + 2852TIP3 H263949 11.249 7.263 13.161 0.3850 -0.4821 2.6888 + 2853TIP3 OH263950 10.119 4.749 13.320 -0.3548 -0.7967 -0.0587 + 2853TIP3 H163951 10.136 4.749 13.226 -1.1027 -0.5188 -0.2005 + 2853TIP3 H263952 10.194 4.702 13.358 -0.5417 -1.7932 -0.8762 + 2854TIP3 OH263953 11.035 9.349 7.875 0.2672 0.3126 -0.3973 + 2854TIP3 H163954 10.999 9.325 7.961 -0.4438 -1.5517 -1.1600 + 2854TIP3 H263955 11.123 9.313 7.875 0.4631 0.7787 -0.2754 + 2855TIP3 OH263956 5.831 5.556 12.446 0.1589 -0.2462 0.1565 + 2855TIP3 H163957 5.864 5.489 12.387 1.5043 -0.7619 1.4481 + 2855TIP3 H263958 5.908 5.592 12.489 -0.7414 0.2737 1.4260 + 2856TIP3 OH263959 8.154 3.852 12.122 0.1251 -0.2335 -0.2717 + 2856TIP3 H163960 8.249 3.857 12.125 0.0498 2.5532 2.0807 + 2856TIP3 H263961 8.128 3.917 12.056 -0.1655 -0.7885 -0.7112 + 2857TIP3 OH263962 10.776 1.378 14.857 0.2095 -0.5668 -0.2758 + 2857TIP3 H163963 10.723 1.366 14.778 -1.0261 -1.8430 0.7023 + 2857TIP3 H263964 10.713 1.403 14.925 1.1542 -0.1856 0.4869 + 2858TIP3 OH263965 8.183 8.948 12.662 0.1678 0.1836 -0.4471 + 2858TIP3 H163966 8.125 8.906 12.725 -2.3154 0.2522 -2.5498 + 2858TIP3 H263967 8.270 8.941 12.702 -1.2784 0.7182 3.2088 + 2859TIP3 OH263968 2.053 3.259 14.689 0.2773 0.1747 0.1981 + 2859TIP3 H163969 1.971 3.216 14.665 1.3413 -2.1254 0.4325 + 2859TIP3 H263970 2.040 3.351 14.665 -2.3860 -0.0947 0.3506 + 2860TIP3 OH263971 8.475 7.963 12.889 -0.0530 -0.1064 0.2218 + 2860TIP3 H163972 8.512 8.016 12.819 0.4325 -1.0744 -0.2751 + 2860TIP3 H263973 8.533 7.887 12.895 -1.6108 -1.3826 -0.1729 + 2861TIP3 OH263974 0.756 7.488 11.687 -0.1984 0.2312 -0.0341 + 2861TIP3 H163975 0.808 7.408 11.675 -0.5852 0.1152 -1.0070 + 2861TIP3 H263976 0.781 7.544 11.613 1.5151 1.8320 1.6648 + 2862TIP3 OH263977 7.469 5.831 15.319 -0.6006 0.0464 -0.7100 + 2862TIP3 H163978 7.461 5.739 15.296 -2.2794 0.2667 -1.1400 + 2862TIP3 H263979 7.432 5.837 15.407 0.8566 0.1051 -0.0593 + 2863TIP3 OH263980 6.731 3.178 14.600 -0.6418 -0.2940 0.1388 + 2863TIP3 H163981 6.652 3.226 14.575 -0.7028 -0.4024 0.1239 + 2863TIP3 H263982 6.799 3.210 14.540 -0.8182 -0.6438 -0.2547 + 2864TIP3 OH263983 9.867 1.665 14.789 -0.5792 -0.4279 -0.0640 + 2864TIP3 H163984 9.866 1.706 14.702 -0.7268 -3.4228 -1.5889 + 2864TIP3 H263985 9.950 1.696 14.828 -0.2974 0.6405 -1.4121 + 2865TIP3 OH263986 10.125 1.586 16.031 -0.2523 0.7244 0.1537 + 2865TIP3 H163987 10.165 1.512 15.986 0.6675 1.3075 -0.0199 + 2865TIP3 H263988 10.169 1.663 15.994 1.0886 1.2062 2.5460 + 2866TIP3 OH263989 10.887 1.068 0.181 -0.6109 0.4666 -0.4182 + 2866TIP3 H163990 10.806 1.098 0.138 -1.8640 -2.7584 -0.5730 + 2866TIP3 H263991 10.882 1.105 0.269 -1.5922 1.3789 -0.8314 + 2867TIP3 OH263992 9.949 11.160 11.178 -0.0663 -0.1628 0.1546 + 2867TIP3 H163993 9.993 11.156 11.093 1.8355 -0.4398 1.0993 + 2867TIP3 H263994 9.884 11.089 11.175 -1.0438 0.7402 -1.5549 + 2868TIP3 OH263995 3.808 3.205 9.169 -0.1191 0.2322 0.3464 + 2868TIP3 H163996 3.765 3.142 9.111 1.4729 0.6020 -1.3330 + 2868TIP3 H263997 3.898 3.174 9.175 -0.3769 -0.1743 3.2710 + 2869TIP3 OH263998 2.713 6.584 10.380 0.2774 0.2280 -0.7511 + 2869TIP3 H163999 2.649 6.577 10.309 0.5349 1.0032 -1.0653 + 2869TIP3 H264000 2.663 6.561 10.459 -0.5214 1.2765 -0.9307 + 2870TIP3 OH264001 7.044 0.950 12.234 -0.3914 0.0561 -0.3096 + 2870TIP3 H164002 7.140 0.951 12.241 -0.4488 1.5240 1.0146 + 2870TIP3 H264003 7.022 1.035 12.194 -1.1274 -0.4758 -1.0537 + 2871TIP3 OH264004 4.743 0.419 8.437 0.3220 -0.2318 -1.1607 + 2871TIP3 H164005 4.747 0.326 8.458 0.6511 -0.1149 -0.6776 + 2871TIP3 H264006 4.681 0.455 8.500 1.2332 0.1025 -0.4290 + 2872TIP3 OH264007 9.760 6.145 9.061 0.2654 -0.4857 0.4395 + 2872TIP3 H164008 9.682 6.095 9.084 1.1884 -1.5391 1.4062 + 2872TIP3 H264009 9.752 6.226 9.113 -0.3213 -0.4571 0.3120 + 2873TIP3 OH264010 0.487 0.970 13.921 -0.1606 0.2031 -0.1674 + 2873TIP3 H164011 0.408 0.916 13.927 0.2671 -0.2600 2.0440 + 2873TIP3 H264012 0.473 1.025 13.843 -2.9903 0.6695 0.5823 + 2874TIP3 OH264013 4.236 5.920 14.351 0.2279 -0.5484 0.1501 + 2874TIP3 H164014 4.160 5.931 14.294 -0.2512 -1.5823 0.5752 + 2874TIP3 H264015 4.273 6.008 14.358 0.1276 -0.3353 -1.5061 + 2875TIP3 OH264016 6.049 5.559 14.417 0.0795 0.2577 -0.1140 + 2875TIP3 H164017 6.120 5.537 14.477 -0.0285 0.3013 0.0304 + 2875TIP3 H264018 6.018 5.645 14.447 -1.4706 -0.6906 1.1889 + 2876TIP3 OH264019 11.263 7.831 13.908 0.0312 0.2700 -0.1906 + 2876TIP3 H164020 11.314 7.865 13.982 -0.0065 -1.5059 0.6992 + 2876TIP3 H264021 11.181 7.801 13.948 -0.6623 0.7412 -1.2189 + 2877TIP3 OH264022 9.163 7.649 9.740 -0.3703 0.6274 -0.0039 + 2877TIP3 H164023 9.230 7.658 9.808 2.1730 -0.3959 -2.1860 + 2877TIP3 H264024 9.212 7.631 9.660 -3.3266 -1.1753 -1.6120 + 2878TIP3 OH264025 0.136 7.374 9.352 0.3947 -0.2812 -0.0837 + 2878TIP3 H164026 0.107 7.283 9.353 0.1325 -0.1909 0.8561 + 2878TIP3 H264027 0.100 7.412 9.432 -3.0707 1.7623 -2.3322 + 2879TIP3 OH264028 10.383 0.653 10.389 -0.0375 0.0014 0.3955 + 2879TIP3 H164029 10.386 0.735 10.439 -2.5057 0.7867 -0.5828 + 2879TIP3 H264030 10.453 0.662 10.324 -0.8272 1.7922 -0.2842 + 2880TIP3 OH264031 3.669 10.373 14.361 -0.3875 -0.5207 0.0785 + 2880TIP3 H164032 3.746 10.431 14.363 -0.5438 -0.2861 -0.4384 + 2880TIP3 H264033 3.668 10.339 14.271 -0.5378 -1.0024 0.2604 + 2881TIP3 OH264034 8.700 3.629 13.238 -0.6270 0.0108 0.8079 + 2881TIP3 H164035 8.678 3.597 13.151 -1.6410 0.6309 0.8178 + 2881TIP3 H264036 8.616 3.657 13.275 -0.1470 0.1684 1.8110 + 2882TIP3 OH264037 2.979 5.027 8.875 -0.1093 1.0518 -0.5803 + 2882TIP3 H164038 2.974 4.996 8.785 -1.7558 0.3252 -0.2747 + 2882TIP3 H264039 2.995 4.948 8.927 -1.5439 1.0835 -0.0475 + 2883TIP3 OH264040 3.119 10.587 8.234 -0.5657 0.3394 -0.0667 + 2883TIP3 H164041 3.087 10.601 8.322 1.5716 0.6966 0.7259 + 2883TIP3 H264042 3.213 10.572 8.245 -0.5425 -1.6241 -2.0921 + 2884TIP3 OH264043 10.616 4.448 9.986 -0.1021 0.6363 0.0288 + 2884TIP3 H164044 10.675 4.507 9.941 0.3096 0.8661 0.8601 + 2884TIP3 H264045 10.598 4.379 9.922 -1.5909 2.2661 -1.4285 + 2885TIP3 OH264046 3.171 1.937 9.918 0.4985 0.7365 0.8165 + 2885TIP3 H164047 3.218 1.988 9.983 -0.7726 2.2568 0.6126 + 2885TIP3 H264048 3.146 1.856 9.964 0.3147 1.4282 1.9653 + 2886TIP3 OH264049 10.101 5.793 13.082 -0.3521 -0.3364 -0.3781 + 2886TIP3 H164050 10.064 5.705 13.091 -0.6557 -0.1377 0.3950 + 2886TIP3 H264051 10.105 5.826 13.171 -0.0691 0.3692 -0.6500 + 2887TIP3 OH264052 3.411 6.066 10.224 0.4734 0.1730 -0.0652 + 2887TIP3 H164053 3.492 6.023 10.248 0.5619 -0.0192 -0.7091 + 2887TIP3 H264054 3.398 6.045 10.132 0.6352 1.6851 -0.4604 + 2888TIP3 OH264055 2.209 10.118 8.707 0.7515 -0.3933 0.2730 + 2888TIP3 H164056 2.116 10.099 8.718 0.3435 1.1520 -0.2348 + 2888TIP3 H264057 2.233 10.075 8.624 0.0046 0.6960 -0.5416 + 2889TIP3 OH264058 4.708 6.318 13.168 0.2513 -0.0694 0.5840 + 2889TIP3 H164059 4.688 6.388 13.106 2.3560 0.3495 0.3046 + 2889TIP3 H264060 4.649 6.333 13.241 -0.8075 0.7004 -0.4006 + 2890TIP3 OH264061 7.640 0.705 14.726 -0.1483 0.0785 -0.4804 + 2890TIP3 H164062 7.573 0.733 14.664 0.4895 -0.3975 -1.4021 + 2890TIP3 H264063 7.595 0.703 14.810 -1.1505 0.2819 -0.9978 + 2891TIP3 OH264064 3.690 4.185 14.471 0.2715 -0.7698 -0.3313 + 2891TIP3 H164065 3.697 4.240 14.549 1.9099 1.1202 -1.6848 + 2891TIP3 H264066 3.628 4.232 14.415 2.2990 0.3024 -1.8428 + 2892TIP3 OH264067 10.394 10.392 11.165 -0.6569 -0.1163 0.4278 + 2892TIP3 H164068 10.313 10.396 11.115 0.2415 0.1770 -1.0717 + 2892TIP3 H264069 10.434 10.308 11.140 -0.2184 0.0086 0.6922 + 2893TIP3 OH264070 11.122 0.796 13.968 -0.0184 -0.1114 0.1267 + 2893TIP3 H164071 11.134 0.704 13.948 0.6688 0.4567 -2.4316 + 2893TIP3 H264072 11.044 0.821 13.918 1.5997 1.3455 -1.8208 + 2894TIP3 OH264073 6.532 0.100 10.249 -0.4013 0.1605 -0.7404 + 2894TIP3 H164074 6.607 0.053 10.214 -0.6211 -0.3203 -0.5753 + 2894TIP3 H264075 6.503 0.048 10.324 -0.4937 0.6959 -0.3928 + 2895TIP3 OH264076 5.939 0.695 14.671 -0.1602 0.3302 -0.3202 + 2895TIP3 H164077 5.874 0.765 14.679 0.3110 0.5844 2.3190 + 2895TIP3 H264078 6.021 0.741 14.657 0.0390 0.2990 0.6645 + 2896TIP3 OH264079 11.577 3.752 7.299 0.2375 -0.7455 0.3938 + 2896TIP3 H164080 11.564 3.843 7.272 0.2138 -0.4819 1.2715 + 2896TIP3 H264081 11.509 3.737 7.365 1.4473 -0.7980 1.6602 + 2897TIP3 OH264082 0.774 1.871 8.975 0.6688 -0.3593 0.3949 + 2897TIP3 H164083 0.757 1.888 8.883 1.3665 -3.2521 -0.3703 + 2897TIP3 H264084 0.754 1.953 9.019 0.2570 1.0843 -2.3059 + 2898TIP3 OH264085 5.998 4.745 13.917 -0.2006 0.5847 -0.1101 + 2898TIP3 H164086 6.069 4.758 13.855 -0.5687 0.7838 -0.4873 + 2898TIP3 H264087 5.929 4.700 13.867 -0.4667 0.6771 0.1672 + 2899TIP3 OH264088 2.993 2.741 13.193 0.5169 0.4384 0.4585 + 2899TIP3 H164089 2.949 2.660 13.167 1.3813 0.2308 -0.4444 + 2899TIP3 H264090 2.989 2.796 13.114 1.0559 0.7631 0.6519 + 2900TIP3 OH264091 6.887 1.194 14.480 -0.4178 -0.5478 -0.1127 + 2900TIP3 H164092 6.817 1.237 14.431 -0.2249 0.0256 0.1031 + 2900TIP3 H264093 6.968 1.226 14.440 -0.2701 -0.6188 0.1263 + 2901TIP3 OH264094 5.205 9.110 12.444 0.1495 0.0105 -0.2208 + 2901TIP3 H164095 5.208 9.163 12.364 -0.2214 0.3762 0.0028 + 2901TIP3 H264096 5.206 9.174 12.515 -1.9627 -0.1816 0.0463 + 2902TIP3 OH264097 2.011 2.933 12.291 -0.4584 -0.4170 -0.3749 + 2902TIP3 H164098 1.976 2.844 12.286 -0.1367 -0.5477 -0.3173 + 2902TIP3 H264099 1.933 2.989 12.297 -0.6337 -0.7706 0.8511 + 2903TIP3 OH264100 10.722 6.247 8.151 -0.4260 -0.1753 0.0182 + 2903TIP3 H164101 10.665 6.274 8.223 1.1049 0.8187 0.9023 + 2903TIP3 H264102 10.810 6.250 8.187 0.2749 -0.9351 -1.5366 + 2904TIP3 OH264103 8.970 8.184 8.859 -0.0597 -0.1554 -0.0620 + 2904TIP3 H164104 8.899 8.249 8.863 0.4221 0.3253 0.9741 + 2904TIP3 H264105 8.939 8.120 8.795 -1.1347 0.3973 -0.1312 + 2905TIP3 OH264106 8.024 7.767 12.087 -0.2516 -0.0922 0.2125 + 2905TIP3 H164107 8.095 7.767 12.151 0.9925 -0.7701 -1.0977 + 2905TIP3 H264108 7.959 7.827 12.123 1.5433 1.5687 0.8553 + 2906TIP3 OH264109 5.667 2.727 13.247 -0.7881 0.1349 0.2925 + 2906TIP3 H164110 5.753 2.753 13.216 0.3906 -0.6204 2.6858 + 2906TIP3 H264111 5.641 2.655 13.190 0.9697 -0.7712 0.5863 + 2907TIP3 OH264112 10.659 2.022 10.351 0.3358 -0.0720 -0.0637 + 2907TIP3 H164113 10.642 1.946 10.406 2.7144 -1.2275 -0.8181 + 2907TIP3 H264114 10.591 2.018 10.284 0.2675 -1.4100 0.0534 + 2908TIP3 OH264115 5.198 7.666 12.773 -0.0890 -0.2996 -0.1954 + 2908TIP3 H164116 5.216 7.575 12.797 1.5854 -0.8714 -3.1271 + 2908TIP3 H264117 5.103 7.675 12.783 -0.0760 -1.6569 2.1183 + 2909TIP3 OH264118 4.019 6.058 8.553 -0.0635 -0.0672 0.4791 + 2909TIP3 H164119 3.996 5.972 8.518 -0.2300 -0.0274 0.4918 + 2909TIP3 H264120 3.936 6.097 8.579 -0.1857 0.7591 -1.0382 + 2910TIP3 OH264121 6.316 6.384 15.008 0.4524 0.6147 -0.2343 + 2910TIP3 H164122 6.328 6.313 14.945 -0.0967 -1.1584 1.5629 + 2910TIP3 H264123 6.229 6.419 14.989 -0.8674 -1.7137 1.1910 + 2911TIP3 OH264124 9.883 10.297 9.795 0.0727 0.6564 -0.2780 + 2911TIP3 H164125 9.803 10.340 9.824 0.8738 1.5015 0.7469 + 2911TIP3 H264126 9.909 10.241 9.868 -0.2835 -0.6726 -1.1245 + 2912TIP3 OH264127 4.730 6.851 13.873 -0.3497 0.3464 0.0446 + 2912TIP3 H164128 4.641 6.878 13.851 -0.4059 0.4706 0.4181 + 2912TIP3 H264129 4.750 6.781 13.811 -0.9848 -0.1909 0.4328 + 2913TIP3 OH264130 10.180 9.663 16.315 0.4319 -0.3020 -0.1075 + 2913TIP3 H164131 10.127 9.742 16.326 1.3397 0.0621 2.1460 + 2913TIP3 H264132 10.124 9.592 16.345 0.2771 -0.2736 -0.3273 + 2914TIP3 OH264133 0.959 9.675 12.134 0.5526 -0.5019 -0.6690 + 2914TIP3 H164134 0.941 9.658 12.041 0.9282 0.5392 -0.9459 + 2914TIP3 H264135 0.994 9.764 12.136 2.4894 -1.2136 0.2367 + 2915TIP3 OH264136 6.190 0.391 13.538 -0.7969 -0.6168 0.4679 + 2915TIP3 H164137 6.165 0.482 13.554 0.9441 -0.2312 1.2013 + 2915TIP3 H264138 6.258 0.396 13.471 -0.3811 -1.3431 0.8203 + 2916TIP3 OH264139 8.634 9.755 11.134 0.1143 0.2883 -0.2259 + 2916TIP3 H164140 8.647 9.839 11.178 2.4176 0.2113 -0.6679 + 2916TIP3 H264141 8.700 9.697 11.172 -0.8048 -1.0773 -0.6201 + 2917TIP3 OH264142 7.022 7.228 11.540 -0.0830 -0.2598 -0.0159 + 2917TIP3 H164143 7.101 7.251 11.589 -0.1422 1.7033 -0.7275 + 2917TIP3 H264144 7.005 7.137 11.562 2.6867 -0.9251 -0.2426 + 2918TIP3 OH264145 7.698 11.659 12.581 0.1715 -0.3102 0.1780 + 2918TIP3 H164146 7.761 11.592 12.608 1.2888 -0.4787 -2.4964 + 2918TIP3 H264147 7.739 11.742 12.605 0.3875 -0.4835 0.4095 + 2919TIP3 OH264148 8.453 1.549 13.677 0.6335 0.1496 0.2312 + 2919TIP3 H164149 8.363 1.549 13.709 0.5686 2.5726 0.2818 + 2919TIP3 H264150 8.446 1.529 13.584 0.1108 -0.2562 0.3539 + 2920TIP3 OH264151 5.458 10.671 14.615 -0.9902 0.4507 0.0060 + 2920TIP3 H164152 5.526 10.657 14.680 -0.5183 -1.7337 -0.8715 + 2920TIP3 H264153 5.377 10.649 14.660 -0.9854 1.6079 0.6160 + 2921TIP3 OH264154 2.228 8.823 11.262 -0.5256 -0.0706 -0.3164 + 2921TIP3 H164155 2.187 8.869 11.336 2.1276 -0.0953 1.2980 + 2921TIP3 H264156 2.222 8.731 11.286 -1.1820 -0.2071 -0.9951 + 2922TIP3 OH264157 8.610 1.989 7.481 0.2872 -0.0366 0.3936 + 2922TIP3 H164158 8.656 2.047 7.421 -1.1521 -0.0974 -0.8124 + 2922TIP3 H264159 8.525 2.030 7.496 0.6986 0.1162 2.6495 + 2923TIP3 OH264160 3.047 0.403 8.220 -0.0907 -0.2257 -0.2226 + 2923TIP3 H164161 3.140 0.390 8.202 0.1032 -0.8718 1.1456 + 2923TIP3 H264162 3.043 0.482 8.274 -0.3590 -0.1139 -0.4006 + 2924TIP3 OH264163 5.344 2.071 14.174 -0.0812 -0.0506 0.0052 + 2924TIP3 H164164 5.393 2.151 14.190 -1.3655 1.0038 -1.1388 + 2924TIP3 H264165 5.294 2.057 14.255 0.6373 -0.0964 0.4555 + 2925TIP3 OH264166 3.948 3.058 14.222 -0.5020 0.0869 0.4779 + 2925TIP3 H164167 3.947 2.968 14.191 -0.5904 -0.0394 0.8351 + 2925TIP3 H264168 3.857 3.075 14.250 -1.2201 1.2326 -2.2215 + 2926TIP3 OH264169 11.343 2.961 13.311 0.2346 -0.2523 0.0328 + 2926TIP3 H164170 11.259 2.989 13.349 -0.0047 1.7431 -1.7467 + 2926TIP3 H264171 11.403 3.034 13.329 0.8309 -0.4566 -1.0324 + 2927TIP3 OH264172 2.409 9.905 9.340 -0.4019 -0.2724 -0.2133 + 2927TIP3 H164173 2.359 9.835 9.299 0.1033 -1.3858 0.9805 + 2927TIP3 H264174 2.433 9.964 9.268 -0.2952 -1.6645 -1.3531 + 2928TIP3 OH264175 6.187 2.817 9.242 0.1344 0.3133 -0.0233 + 2928TIP3 H164176 6.276 2.851 9.238 -0.0007 0.7270 0.4394 + 2928TIP3 H264177 6.159 2.813 9.150 1.3349 -1.7599 -0.3569 + 2929TIP3 OH264178 6.368 6.807 12.617 -0.0835 -0.2751 -0.4331 + 2929TIP3 H164179 6.325 6.892 12.622 1.2997 0.4416 -0.2646 + 2929TIP3 H264180 6.334 6.768 12.536 -0.7166 0.4307 -0.5169 + 2930TIP3 OH264181 6.736 2.799 12.765 0.1149 0.3195 -0.2832 + 2930TIP3 H164182 6.736 2.738 12.691 2.5781 -0.6922 0.4426 + 2930TIP3 H264183 6.751 2.743 12.841 -0.4255 1.5535 0.7591 + 2931TIP3 OH264184 2.079 1.195 12.745 -0.6777 -0.1379 0.3263 + 2931TIP3 H164185 1.990 1.226 12.762 -0.6249 0.4415 -0.3810 + 2931TIP3 H264186 2.103 1.236 12.662 0.3544 -0.0647 0.6451 + 2932TIP3 OH264187 8.789 4.220 15.912 0.7096 0.5712 -0.4218 + 2932TIP3 H164188 8.724 4.199 15.979 -0.4080 4.5497 -0.0197 + 2932TIP3 H264189 8.860 4.262 15.960 2.7730 -1.8933 -1.1192 + 2933TIP3 OH264190 0.420 8.370 15.231 0.1250 0.7456 0.5715 + 2933TIP3 H164191 0.497 8.384 15.286 -0.1903 -1.1070 1.5470 + 2933TIP3 H264192 0.450 8.309 15.163 0.8005 3.7425 -2.1024 + 2934TIP3 OH264193 10.800 9.460 12.220 -0.1310 0.3368 0.1277 + 2934TIP3 H164194 10.710 9.435 12.241 0.3142 -2.1081 -0.5668 + 2934TIP3 H264195 10.811 9.432 12.129 1.3473 0.5312 0.2333 + 2935TIP3 OH264196 8.860 9.092 15.503 -0.1240 0.5167 0.0397 + 2935TIP3 H164197 8.779 9.059 15.465 -1.9360 0.2959 3.7348 + 2935TIP3 H264198 8.864 9.184 15.475 -0.8297 0.1319 -1.3972 + 2936TIP3 OH264199 5.378 1.047 13.039 -0.0887 -0.0915 0.0975 + 2936TIP3 H164200 5.437 1.101 12.987 1.0457 -0.4620 0.9410 + 2936TIP3 H264201 5.327 1.109 13.091 -0.2876 0.2300 -0.4804 + 2937TIP3 OH264202 3.597 3.844 7.630 0.4825 0.1270 -0.3056 + 2937TIP3 H164203 3.685 3.870 7.603 0.2692 -0.6389 -1.8754 + 2937TIP3 H264204 3.539 3.903 7.582 0.1083 -0.5927 -0.7495 + 2938TIP3 OH264205 0.684 0.459 12.656 -0.0705 0.0774 -0.3010 + 2938TIP3 H164206 0.737 0.488 12.581 -0.8660 -1.6911 -1.5996 + 2938TIP3 H264207 0.669 0.539 12.706 0.9979 1.2148 -1.6955 + 2939TIP3 OH264208 4.757 2.101 9.382 -0.4828 0.2891 0.0101 + 2939TIP3 H164209 4.828 2.085 9.444 0.3685 0.3857 -0.9308 + 2939TIP3 H264210 4.698 2.027 9.394 -0.2195 0.1967 0.7835 + 2940TIP3 OH264211 2.792 9.596 7.718 -0.2910 -0.0036 -0.3165 + 2940TIP3 H164212 2.761 9.669 7.771 -1.3087 -0.0043 -0.8768 + 2940TIP3 H264213 2.712 9.550 7.692 0.3461 -1.5110 0.2934 + 2941TIP3 OH264214 4.246 0.766 15.261 -0.2265 -0.0985 0.0384 + 2941TIP3 H164215 4.193 0.832 15.216 -1.0083 -1.1383 -0.6249 + 2941TIP3 H264216 4.201 0.753 15.344 0.5669 0.9891 0.6645 + 2942TIP3 OH264217 6.745 10.449 15.308 0.0891 -0.3418 -0.0285 + 2942TIP3 H164218 6.673 10.396 15.342 -0.8561 0.7112 -0.3216 + 2942TIP3 H264219 6.794 10.475 15.386 -1.3245 0.9980 0.4597 + 2943TIP3 OH264220 7.366 2.663 11.835 -0.2799 0.4041 -0.1097 + 2943TIP3 H164221 7.276 2.693 11.821 0.5925 2.2921 -2.5502 + 2943TIP3 H264222 7.361 2.568 11.829 -1.9207 0.5363 -2.3233 + 2944TIP3 OH264223 5.726 1.002 9.785 -0.4636 -0.3805 -0.0210 + 2944TIP3 H164224 5.751 1.088 9.751 -1.6363 -0.5511 -1.4168 + 2944TIP3 H264225 5.793 0.981 9.849 1.6193 0.2093 -1.8837 + 2945TIP3 OH264226 4.077 3.425 15.573 -0.3319 0.2946 0.4024 + 2945TIP3 H164227 4.066 3.489 15.503 0.1939 0.2106 0.2346 + 2945TIP3 H264228 4.171 3.429 15.594 -0.5494 0.5762 1.3510 + 2946TIP3 OH264229 2.087 11.096 13.223 0.5624 -0.1497 -0.1919 + 2946TIP3 H164230 2.027 11.135 13.159 0.4558 -1.0545 -0.6689 + 2946TIP3 H264231 2.154 11.052 13.170 -0.5301 -2.4796 0.2137 + 2947TIP3 OH264232 2.275 4.282 8.023 0.1647 0.5576 0.1433 + 2947TIP3 H164233 2.273 4.187 8.012 -0.6792 0.4734 0.8988 + 2947TIP3 H264234 2.304 4.295 8.114 -2.5370 0.8857 1.0727 + 2948TIP3 OH264235 5.319 4.349 14.529 -0.0168 0.0977 0.2437 + 2948TIP3 H164236 5.263 4.280 14.564 -0.7875 -0.6074 -2.2392 + 2948TIP3 H264237 5.369 4.379 14.605 -3.0157 0.1037 2.3977 + 2949TIP3 OH264238 0.077 8.654 13.557 0.7530 0.8787 -0.1671 + 2949TIP3 H164239 0.016 8.581 13.561 2.4107 -0.5184 1.1581 + 2949TIP3 H264240 0.142 8.629 13.492 1.1866 1.2733 0.1011 + 2950TIP3 OH264241 1.982 6.229 7.881 -0.0696 0.0188 0.6374 + 2950TIP3 H164242 1.980 6.171 7.957 -1.5808 0.1029 0.6935 + 2950TIP3 H264243 1.896 6.217 7.840 -0.6740 2.6571 0.9934 + 2951TIP3 OH264244 6.931 0.204 8.073 -0.2394 -0.9237 0.3816 + 2951TIP3 H164245 6.866 0.191 8.004 -0.8655 -1.2146 1.0057 + 2951TIP3 H264246 6.994 0.133 8.061 -0.9142 -1.5955 0.7325 + 2952TIP3 OH264247 2.957 11.611 10.446 0.0829 -0.2473 0.5509 + 2952TIP3 H164248 2.945 11.637 10.355 1.2839 -1.3536 0.0481 + 2952TIP3 H264249 3.051 11.615 10.460 -0.0864 -0.0474 1.7757 + 2953TIP3 OH264250 3.806 9.337 12.246 0.0378 0.1536 0.0136 + 2953TIP3 H164251 3.783 9.428 12.233 0.1048 -0.0769 -2.0595 + 2953TIP3 H264252 3.901 9.334 12.232 0.0949 -0.1714 0.4579 + 2954TIP3 OH264253 2.579 3.216 11.137 -0.1054 0.3800 0.0505 + 2954TIP3 H164254 2.628 3.274 11.079 -0.7738 0.4951 -0.4134 + 2954TIP3 H264255 2.489 3.250 11.134 -0.4158 -0.4147 0.1105 + 2955TIP3 OH264256 4.548 0.210 12.261 0.2060 0.6546 0.6622 + 2955TIP3 H164257 4.615 0.253 12.314 0.2360 0.1390 1.0637 + 2955TIP3 H264258 4.551 0.118 12.290 0.5801 0.2498 -0.6065 + 2956TIP3 OH264259 4.736 0.278 10.689 0.5502 0.4366 -0.1291 + 2956TIP3 H164260 4.642 0.291 10.697 0.4589 1.2550 -2.1379 + 2956TIP3 H264261 4.773 0.321 10.766 -0.7218 -0.6020 1.1280 + 2957TIP3 OH264262 7.479 11.606 19.602 0.0926 0.6499 0.4487 + 2957TIP3 H164263 7.513 11.694 19.617 1.6937 0.0080 0.7261 + 2957TIP3 H264264 7.389 11.620 19.572 1.2221 2.5524 -2.4953 + 2958TIP3 OH264265 3.420 10.357 12.723 0.2590 -0.5835 0.5619 + 2958TIP3 H164266 3.409 10.266 12.696 -0.1123 -0.0962 -1.0150 + 2958TIP3 H264267 3.382 10.361 12.811 1.6410 -2.2595 1.2827 + 2959TIP3 OH264268 2.431 4.122 14.672 0.6762 0.0060 -0.1847 + 2959TIP3 H164269 2.479 4.056 14.622 1.2614 -0.9493 1.5578 + 2959TIP3 H264270 2.497 4.158 14.733 0.0333 1.2502 -0.1843 + 2960TIP3 OH264271 3.544 6.562 13.949 -0.4959 0.2611 0.1448 + 2960TIP3 H164272 3.561 6.646 13.907 0.5336 0.8695 1.6756 + 2960TIP3 H264273 3.486 6.584 14.023 0.1017 -0.3002 0.7929 + 2961TIP3 OH264274 3.825 10.648 10.471 -0.4485 -0.3851 -0.5690 + 2961TIP3 H164275 3.838 10.592 10.547 1.2681 2.2413 1.2722 + 2961TIP3 H264276 3.887 10.615 10.405 -0.3116 -1.3460 0.0331 + 2962TIP3 OH264277 0.188 7.049 13.250 0.7187 0.2421 0.0408 + 2962TIP3 H164278 0.235 7.003 13.181 1.5102 0.1521 0.6310 + 2962TIP3 H264279 0.253 7.062 13.319 -0.4178 -1.1483 1.4753 + 2963TIP3 OH264280 1.379 3.607 14.643 0.5622 -0.4139 -0.2498 + 2963TIP3 H164281 1.370 3.514 14.625 -0.3395 -0.2370 -0.7540 + 2963TIP3 H264282 1.374 3.650 14.558 -1.3002 0.2453 0.1379 + 2964TIP3 OH264283 3.658 3.037 9.397 0.4255 -0.0942 -0.3736 + 2964TIP3 H164284 3.677 3.065 9.487 0.1878 -0.5049 -0.1923 + 2964TIP3 H264285 3.737 3.059 9.348 0.6982 -0.1947 0.0131 + 2965TIP3 OH264286 8.708 8.283 15.893 0.5810 0.0995 0.1993 + 2965TIP3 H164287 8.616 8.260 15.882 0.0713 2.0525 -0.1493 + 2965TIP3 H264288 8.739 8.304 15.805 1.2405 -0.1375 0.3654 + 2966TIP3 OH264289 9.086 0.976 13.859 0.4416 -0.1597 -0.0635 + 2966TIP3 H164290 9.023 0.914 13.896 0.7317 -0.7669 -0.5579 + 2966TIP3 H264291 9.158 0.921 13.829 0.0180 0.2293 -1.9471 + 2967TIP3 OH264292 6.785 0.964 13.435 0.3692 -0.0358 0.0637 + 2967TIP3 H164293 6.771 0.986 13.343 1.2348 -0.9223 -0.2983 + 2967TIP3 H264294 6.815 1.046 13.475 1.0660 0.0938 -0.6940 + 2968TIP3 OH264295 4.622 5.657 15.448 0.0439 0.5131 0.4392 + 2968TIP3 H164296 4.712 5.627 15.437 -0.3734 -0.8632 0.6815 + 2968TIP3 H264297 4.581 5.642 15.363 -0.7573 -1.7715 1.1502 + 2969TIP3 OH264298 4.652 5.655 14.182 0.2079 0.2443 -0.2420 + 2969TIP3 H164299 4.598 5.580 14.155 0.7448 -0.3330 0.2454 + 2969TIP3 H264300 4.741 5.620 14.186 0.2078 0.3827 1.8926 + 2970TIP3 OH264301 8.238 9.410 10.950 -0.4965 -0.2278 0.1258 + 2970TIP3 H164302 8.167 9.346 10.942 0.5268 -1.2621 -1.1182 + 2970TIP3 H264303 8.206 9.486 10.901 -1.0101 -0.4321 0.1295 + 2971TIP3 OH264304 10.292 11.445 8.097 0.5272 -0.1841 -0.2380 + 2971TIP3 H164305 10.335 11.529 8.111 1.1160 -0.7914 2.0093 + 2971TIP3 H264306 10.339 11.406 8.023 0.6880 1.1617 -0.8644 + 2972TIP3 OH264307 8.359 4.451 8.428 -0.6351 -0.2509 -0.2013 + 2972TIP3 H164308 8.428 4.418 8.371 0.2373 -0.3131 0.8457 + 2972TIP3 H264309 8.348 4.382 8.493 -1.5392 -0.1422 -0.2382 + 2973TIP3 OH264310 5.067 1.818 13.679 -0.4066 0.7794 -0.0875 + 2973TIP3 H164311 5.105 1.756 13.742 -0.7244 1.1489 0.4748 + 2973TIP3 H264312 4.975 1.793 13.674 -0.3044 0.5031 -0.7125 + 2974TIP3 OH264313 8.563 6.997 12.574 -0.7349 1.0889 0.1915 + 2974TIP3 H164314 8.584 7.050 12.497 2.2738 0.7193 0.6376 + 2974TIP3 H264315 8.544 6.910 12.539 1.3301 0.7382 -0.1496 + 2975TIP3 OH264316 10.548 10.750 12.179 0.6240 0.1772 1.0152 + 2975TIP3 H164317 10.552 10.844 12.197 0.4084 0.7015 -1.3477 + 2975TIP3 H264318 10.638 10.725 12.159 0.6001 0.0084 1.1150 + 2976TIP3 OH264319 10.074 5.543 13.254 -0.3237 0.6578 0.5565 + 2976TIP3 H164320 10.013 5.495 13.310 -1.1951 2.1917 0.9555 + 2976TIP3 H264321 10.040 5.530 13.165 1.3286 -2.1838 0.1921 + 2977TIP3 OH264322 10.632 3.099 9.173 0.3130 0.0795 -0.0332 + 2977TIP3 H164323 10.695 3.166 9.147 0.1164 0.6243 0.8454 + 2977TIP3 H264324 10.588 3.074 9.092 0.1991 1.2162 -0.3429 + 2978TIP3 OH264325 7.177 8.713 9.179 0.1628 -0.0066 -0.3217 + 2978TIP3 H164326 7.232 8.745 9.108 -0.0779 -1.0589 -1.0097 + 2978TIP3 H264327 7.228 8.644 9.222 -0.5607 -0.9562 -0.9333 + 2979TIP3 OH264328 1.896 1.541 11.788 0.3503 -0.1921 0.0440 + 2979TIP3 H164329 1.867 1.611 11.729 -0.9646 -1.5616 -1.0066 + 2979TIP3 H264330 1.943 1.480 11.731 2.5482 0.3749 1.1640 + 2980TIP3 OH264331 3.360 3.168 10.715 0.6952 -0.0769 -0.3336 + 2980TIP3 H164332 3.297 3.237 10.694 -1.3163 -1.2804 1.3699 + 2980TIP3 H264333 3.338 3.096 10.657 1.0137 -0.2445 -0.2529 + 2981TIP3 OH264334 2.128 9.302 9.753 -0.5582 0.2087 0.3155 + 2981TIP3 H164335 2.146 9.386 9.711 -0.8766 -0.0568 -0.3822 + 2981TIP3 H264336 2.040 9.279 9.722 0.9621 -2.2904 -2.8554 + 2982TIP3 OH264337 11.233 7.694 8.802 0.3103 0.5562 0.1753 + 2982TIP3 H164338 11.182 7.658 8.874 -0.4812 0.2613 -0.5145 + 2982TIP3 H264339 11.309 7.735 8.844 -0.6880 1.3500 1.2582 + 2983TIP3 OH264340 4.791 7.398 13.373 -0.6539 0.2050 0.3158 + 2983TIP3 H164341 4.869 7.447 13.399 0.2129 0.3668 -2.2948 + 2983TIP3 H264342 4.824 7.310 13.354 -1.5206 -0.3389 1.2438 + 2984TIP3 OH264343 6.694 4.940 9.052 -0.3059 -0.0928 -0.2262 + 2984TIP3 H164344 6.748 4.887 9.110 -0.2568 1.3635 1.1284 + 2984TIP3 H264345 6.734 4.929 8.965 0.6739 -0.9571 0.3122 + 2985TIP3 OH264346 8.187 11.238 15.082 0.4078 0.1614 -0.4419 + 2985TIP3 H164347 8.183 11.220 15.175 -2.5861 -1.9355 -0.8468 + 2985TIP3 H264348 8.195 11.152 15.040 4.3350 1.1423 -2.1968 + 2986TIP3 OH264349 8.219 10.019 13.198 -0.3605 -0.6226 0.3846 + 2986TIP3 H164350 8.129 10.037 13.225 0.0394 0.3248 1.1505 + 2986TIP3 H264351 8.269 10.021 13.280 0.4417 -0.5441 -0.1019 + 2987TIP3 OH264352 5.167 5.198 8.537 0.0772 -1.0364 -0.2317 + 2987TIP3 H164353 5.164 5.105 8.512 -1.9340 -0.8878 -0.7049 + 2987TIP3 H264354 5.079 5.217 8.568 0.0697 1.0280 -1.3360 + 2988TIP3 OH264355 9.774 0.670 13.696 0.0774 -0.0205 -0.1542 + 2988TIP3 H164356 9.740 0.590 13.657 -0.5719 0.8187 -1.3633 + 2988TIP3 H264357 9.802 0.723 13.622 1.3935 0.4935 0.6754 + 2989TIP3 OH264358 7.070 9.872 14.028 -0.2710 0.2053 0.2095 + 2989TIP3 H164359 7.031 9.789 14.054 0.6795 -1.5927 -3.4193 + 2989TIP3 H264360 7.104 9.910 14.109 -2.9290 -1.6764 2.3554 + 2990TIP3 OH264361 4.809 3.493 11.456 -0.0098 -0.7772 -0.2530 + 2990TIP3 H164362 4.859 3.549 11.396 -0.7146 -1.4139 -1.4661 + 2990TIP3 H264363 4.718 3.501 11.426 -0.9831 1.5432 2.8392 + 2991TIP3 OH264364 9.193 0.944 14.899 -0.7508 -0.1768 0.2122 + 2991TIP3 H164365 9.258 0.987 14.843 -0.6793 1.0923 1.2202 + 2991TIP3 H264366 9.162 1.013 14.958 1.2865 -1.9780 3.7541 + 2992TIP3 OH264367 1.391 2.000 12.423 -0.0239 0.1557 0.5608 + 2992TIP3 H164368 1.355 2.072 12.371 -1.3088 -0.5922 0.3819 + 2992TIP3 H264369 1.372 1.921 12.373 -2.3271 -0.7240 2.5872 + 2993TIP3 OH264370 7.893 4.046 13.874 0.2333 -0.0032 -0.0875 + 2993TIP3 H164371 7.797 4.047 13.876 0.2162 -1.0959 1.2663 + 2993TIP3 H264372 7.917 4.130 13.913 -0.1131 1.2130 -2.3190 + 2994TIP3 OH264373 1.625 8.105 15.400 0.0297 -0.1932 0.1489 + 2994TIP3 H164374 1.628 8.021 15.446 0.3767 -0.9699 -1.2361 + 2994TIP3 H264375 1.715 8.138 15.406 0.1214 -0.3871 -0.1160 + 2995TIP3 OH264376 6.410 3.327 11.459 0.0326 -0.1050 0.5559 + 2995TIP3 H164377 6.359 3.406 11.441 -0.3392 -0.4725 -0.0330 + 2995TIP3 H264378 6.459 3.348 11.538 1.2103 1.3178 -0.4965 + 2996TIP3 OH264379 9.696 6.876 13.556 0.2920 0.3883 0.1591 + 2996TIP3 H164380 9.660 6.946 13.500 -1.4929 0.1747 0.9815 + 2996TIP3 H264381 9.621 6.842 13.603 1.6314 0.0257 2.1429 + 2997TIP3 OH264382 5.959 7.573 8.859 0.2162 0.0763 0.4841 + 2997TIP3 H164383 5.943 7.507 8.927 1.1227 -0.5855 0.0688 + 2997TIP3 H264384 5.970 7.654 8.908 -0.0387 -0.2337 1.0742 + 2998TIP3 OH264385 5.027 4.892 13.658 0.3432 0.3000 0.5206 + 2998TIP3 H164386 5.107 4.845 13.680 0.7454 1.3599 1.4170 + 2998TIP3 H264387 4.964 4.866 13.725 0.0518 -0.2159 0.0546 + 2999TIP3 OH264388 9.457 3.967 12.724 0.1011 -0.4319 0.0706 + 2999TIP3 H164389 9.510 3.891 12.701 -1.2484 -1.2286 -0.5391 + 2999TIP3 H264390 9.464 4.025 12.648 1.4383 0.2619 0.6922 + 3000TIP3 OH264391 1.072 0.982 13.554 0.6321 -0.0598 -0.4097 + 3000TIP3 H164392 1.026 0.942 13.480 0.0969 -0.4411 0.1185 + 3000TIP3 H264393 1.023 0.954 13.631 1.4539 -0.0502 0.1323 + 3001TIP3 OH264394 7.888 7.619 14.318 0.0925 -0.1045 0.0926 + 3001TIP3 H164395 7.954 7.626 14.387 1.0745 1.3196 -0.9562 + 3001TIP3 H264396 7.840 7.702 14.322 0.9218 0.5023 -1.6609 + 3002TIP3 OH264397 4.801 3.126 14.570 0.6048 -0.6093 0.3527 + 3002TIP3 H164398 4.877 3.130 14.513 0.4285 -0.6792 0.1118 + 3002TIP3 H264399 4.798 3.213 14.612 -0.8296 0.4419 -1.7731 + 3003TIP3 OH264400 5.869 10.174 15.044 0.0035 0.4294 -0.5547 + 3003TIP3 H164401 5.924 10.228 14.988 -1.0593 0.6891 -1.3666 + 3003TIP3 H264402 5.879 10.212 15.131 1.4390 0.1995 -0.5853 + 3004TIP3 OH264403 9.989 0.194 7.324 0.2598 0.3224 0.0702 + 3004TIP3 H164404 10.046 0.120 7.344 -1.7791 -1.0757 1.1347 + 3004TIP3 H264405 10.049 0.267 7.305 2.3503 -1.6752 -1.5047 + 3005TIP3 OH264406 9.656 0.189 15.361 -0.5299 0.1083 -0.5134 + 3005TIP3 H164407 9.604 0.270 15.358 0.1491 0.5341 -1.2212 + 3005TIP3 H264408 9.740 0.214 15.322 -0.2162 -0.8781 -0.4778 + 3006TIP3 OH264409 4.297 4.987 10.107 0.0301 0.3367 -0.4616 + 3006TIP3 H164410 4.298 5.078 10.079 -0.2051 0.9512 1.3621 + 3006TIP3 H264411 4.215 4.952 10.073 -0.2436 1.0371 -0.5349 + 3007TIP3 OH264412 0.234 5.407 9.598 -0.2847 0.0299 -0.3191 + 3007TIP3 H164413 0.171 5.374 9.662 1.6163 -1.0851 1.0826 + 3007TIP3 H264414 0.274 5.482 9.642 -0.4841 0.6245 -1.1337 + 3008TIP3 OH264415 8.728 2.638 14.888 0.2519 0.4976 0.3589 + 3008TIP3 H164416 8.664 2.576 14.923 1.2307 -0.5663 0.2954 + 3008TIP3 H264417 8.738 2.615 14.796 -0.8037 2.0059 -0.1823 + 3009TIP3 OH264418 2.151 11.576 12.296 0.5022 -0.6842 -0.7589 + 3009TIP3 H164419 2.217 11.517 12.260 1.3441 -0.3652 0.2012 + 3009TIP3 H264420 2.170 11.661 12.255 -0.0244 -0.8303 -1.3200 + 3010TIP3 OH264421 4.943 2.950 10.825 0.0066 -0.5234 -0.4638 + 3010TIP3 H164422 4.948 3.004 10.746 0.4227 -0.5762 -0.4737 + 3010TIP3 H264423 4.850 2.925 10.831 -0.3046 0.6496 -0.1573 + 3011TIP3 OH264424 9.648 2.436 15.597 -0.0417 -0.1673 0.3167 + 3011TIP3 H164425 9.605 2.363 15.642 -0.4377 -0.1785 -0.0706 + 3011TIP3 H264426 9.690 2.395 15.521 0.6919 -0.1616 0.7126 + 3012TIP3 OH264427 9.490 11.629 13.948 0.0762 0.5491 0.6743 + 3012TIP3 H164428 9.584 11.636 13.967 -0.0712 1.6533 1.0707 + 3012TIP3 H264429 9.483 11.555 13.887 1.4181 1.5352 -0.7281 + 3013TIP3 OH264430 11.284 10.868 12.725 -0.1054 -0.4750 0.6654 + 3013TIP3 H164431 11.320 10.780 12.734 -1.0047 -0.9886 -0.4400 + 3013TIP3 H264432 11.281 10.882 12.630 -0.4878 0.5260 0.8193 + 3014TIP3 OH264433 5.389 0.390 16.360 -0.4995 -0.1031 0.1006 + 3014TIP3 H164434 5.428 0.457 16.304 0.7505 -0.5585 0.3932 + 3014TIP3 H264435 5.328 0.344 16.302 -1.4914 1.3466 -0.0627 + 3015TIP3 OH264436 5.423 6.084 11.356 -0.5129 -0.0331 -0.3074 + 3015TIP3 H164437 5.446 6.051 11.269 0.6336 0.3043 -0.1450 + 3015TIP3 H264438 5.328 6.070 11.363 -0.9198 1.3253 -2.2321 + 3016TIP3 OH264439 10.903 2.260 9.728 -0.2525 0.0846 -0.1866 + 3016TIP3 H164440 10.915 2.352 9.706 -1.5463 0.2739 -0.1755 + 3016TIP3 H264441 10.870 2.261 9.818 -1.1245 -0.3191 -0.4827 + 3017TIP3 OH264442 6.207 4.407 12.079 -0.1750 0.2121 0.0230 + 3017TIP3 H164443 6.165 4.358 12.008 0.0284 2.1044 -1.4909 + 3017TIP3 H264444 6.275 4.458 12.034 -0.0955 1.5302 1.5910 + 3018TIP3 OH264445 6.086 8.360 9.475 0.4747 -0.3074 -0.0083 + 3018TIP3 H164446 6.068 8.347 9.568 0.0687 -0.2628 -0.0784 + 3018TIP3 H264447 6.179 8.342 9.466 0.8395 1.1243 0.6668 + 3019TIP3 OH264448 1.561 1.391 7.078 -0.0737 0.5395 -0.5503 + 3019TIP3 H164449 1.488 1.351 7.032 -0.5279 0.5979 0.1149 + 3019TIP3 H264450 1.578 1.333 7.152 0.4045 0.6518 -0.5635 + 3020TIP3 OH264451 1.448 2.930 14.532 -0.0866 -0.2990 -0.6326 + 3020TIP3 H164452 1.461 2.911 14.625 0.3071 -0.6092 -0.7488 + 3020TIP3 H264453 1.467 2.847 14.488 0.1263 -0.0430 -1.0234 + 3021TIP3 OH264454 1.160 1.526 13.759 -0.1316 0.0566 -0.3232 + 3021TIP3 H164455 1.135 1.445 13.803 -1.8509 0.0950 -1.1434 + 3021TIP3 H264456 1.155 1.594 13.827 1.7749 -0.5266 0.4837 + 3022TIP3 OH264457 10.204 6.751 8.124 -0.6110 0.2046 -0.4091 + 3022TIP3 H164458 10.163 6.826 8.167 0.0856 0.7435 -0.6632 + 3022TIP3 H264459 10.209 6.776 8.032 -0.9880 -0.4416 -0.6084 + 3023TIP3 OH264460 2.846 10.487 14.842 0.4369 0.5899 -0.3314 + 3023TIP3 H164461 2.794 10.439 14.777 -0.0193 1.4537 -0.6199 + 3023TIP3 H264462 2.819 10.579 14.832 2.4213 1.1684 -0.8881 + 3024TIP3 OH264463 5.432 1.113 12.043 0.1355 -0.2727 -0.0301 + 3024TIP3 H164464 5.407 1.066 12.123 -1.2417 2.0011 0.9619 + 3024TIP3 H264465 5.527 1.119 12.048 0.1633 -1.1398 0.8692 + 3025TIP3 OH264466 8.606 3.295 12.844 0.3994 -0.7375 0.0702 + 3025TIP3 H164467 8.643 3.225 12.897 2.0487 0.2086 0.2452 + 3025TIP3 H264468 8.585 3.253 12.760 0.6130 -1.5983 0.4343 + 3026TIP3 OH264469 9.019 0.746 11.211 -0.4543 -0.0562 -0.2665 + 3026TIP3 H164470 9.081 0.673 11.218 0.1835 0.1873 -2.5010 + 3026TIP3 H264471 9.062 0.818 11.258 1.0311 0.1029 -1.7613 + 3027TIP3 OH264472 6.065 9.354 8.466 0.1968 0.3859 0.3176 + 3027TIP3 H164473 5.999 9.288 8.444 1.3006 -0.6724 0.1074 + 3027TIP3 H264474 6.109 9.318 8.543 0.5827 1.0531 0.4109 + 3028TIP3 OH264475 8.555 8.573 10.827 0.2043 0.0184 0.0892 + 3028TIP3 H164476 8.470 8.570 10.783 0.8023 0.1679 -1.1206 + 3028TIP3 H264477 8.585 8.482 10.826 1.1407 0.2964 -1.7513 + 3029TIP3 OH264478 9.081 2.244 8.870 0.2576 0.1350 -0.1354 + 3029TIP3 H164479 9.079 2.159 8.915 -2.9620 -0.3374 -0.9432 + 3029TIP3 H264480 9.013 2.296 8.913 -0.4555 0.9102 -2.1030 + 3030TIP3 OH264481 10.795 6.320 15.528 -0.0064 0.2516 0.1025 + 3030TIP3 H164482 10.745 6.378 15.471 -0.5790 0.6226 0.9640 + 3030TIP3 H264483 10.729 6.275 15.580 0.4556 -0.8334 -0.2200 + 3031TIP3 OH264484 6.116 8.503 12.637 -0.1218 0.0467 -0.0495 + 3031TIP3 H164485 6.082 8.474 12.553 1.7202 0.2968 -0.9277 + 3031TIP3 H264486 6.038 8.527 12.688 -1.2212 1.1604 -2.1402 + 3032TIP3 OH264487 6.421 3.128 15.194 0.3039 0.2772 -0.5601 + 3032TIP3 H164488 6.499 3.184 15.190 0.3740 0.2055 -0.2314 + 3032TIP3 H264489 6.391 3.135 15.285 -0.7950 1.2690 -0.9857 + 3033TIP3 OH264490 2.329 10.440 10.418 -0.5366 0.1379 0.3051 + 3033TIP3 H164491 2.285 10.496 10.354 0.0417 0.0277 -0.2067 + 3033TIP3 H264492 2.422 10.449 10.397 -0.4720 -1.6699 -0.3694 + 3034TIP3 OH264493 10.012 6.858 13.687 -0.3877 0.0667 0.2046 + 3034TIP3 H164494 9.948 6.836 13.619 -0.2122 0.5227 -0.1130 + 3034TIP3 H264495 9.968 6.923 13.741 -2.0061 -2.9557 2.8492 + 3035TIP3 OH264496 0.300 8.946 12.553 -0.0782 -0.2918 0.2038 + 3035TIP3 H164497 0.365 8.892 12.597 -0.4254 -0.0932 0.9610 + 3035TIP3 H264498 0.249 8.884 12.501 1.0269 -0.3878 -0.8060 + 3036TIP3 OH264499 0.228 3.059 12.932 0.7941 -0.1895 0.1816 + 3036TIP3 H164500 0.137 3.088 12.934 0.8607 0.0127 0.4751 + 3036TIP3 H264501 0.230 2.990 12.866 0.5623 0.2409 -0.2829 + 3037TIP3 OH264502 3.373 3.283 8.746 0.2561 0.0189 -0.2801 + 3037TIP3 H164503 3.355 3.264 8.654 1.6297 0.3923 -0.6480 + 3037TIP3 H264504 3.286 3.285 8.788 -0.2492 -2.4306 -1.0873 + 3038TIP3 OH264505 9.498 5.532 9.767 0.3698 -0.0954 -0.1569 + 3038TIP3 H164506 9.584 5.572 9.777 0.9369 -1.4142 0.5781 + 3038TIP3 H264507 9.471 5.513 9.857 0.8374 -2.7359 -0.5069 + 3039TIP3 OH264508 1.039 1.992 14.584 0.3757 -0.3380 0.3265 + 3039TIP3 H164509 1.023 2.035 14.668 -0.2131 -0.2251 0.1609 + 3039TIP3 H264510 0.997 1.906 14.592 2.6034 -1.4414 1.1111 + 3040TIP3 OH264511 3.219 11.566 10.440 0.4842 0.1660 0.2225 + 3040TIP3 H164512 3.247 11.512 10.514 -1.5426 0.0517 0.9841 + 3040TIP3 H264513 3.292 11.564 10.379 1.4953 -1.2613 1.4101 + 3041TIP3 OH264514 4.684 3.882 14.494 -0.3582 0.7325 0.7454 + 3041TIP3 H164515 4.723 3.797 14.515 0.0277 1.1694 1.8736 + 3041TIP3 H264516 4.722 3.906 14.410 2.2008 1.3287 1.9743 + 3042TIP3 OH264517 2.252 10.510 10.841 0.0950 -0.0595 -0.0626 + 3042TIP3 H164518 2.265 10.604 10.855 0.1382 -0.0084 -0.4386 + 3042TIP3 H264519 2.190 10.484 10.909 0.0992 0.2387 0.0535 + 3043TIP3 OH264520 7.021 9.525 7.277 -0.6553 0.3959 -0.1568 + 3043TIP3 H164521 7.015 9.476 7.359 -2.5193 1.8068 0.6399 + 3043TIP3 H264522 6.938 9.573 7.273 0.4171 2.2310 -1.6582 + 3044TIP3 OH264523 6.706 0.024 11.975 0.2222 -0.2842 -0.3116 + 3044TIP3 H164524 6.740 0.063 11.895 0.1886 -0.3936 -0.3795 + 3044TIP3 H264525 6.615 0.003 11.954 0.0068 0.3337 -0.0135 + 3045TIP3 OH264526 5.623 3.322 10.166 -0.3376 -0.2712 -0.2823 + 3045TIP3 H164527 5.617 3.409 10.126 -1.1486 -0.1549 0.0792 + 3045TIP3 H264528 5.691 3.331 10.234 -0.3493 0.0493 -0.3116 + 3046TIP3 OH264529 3.907 10.720 14.911 0.3499 0.2865 0.1187 + 3046TIP3 H164530 3.867 10.778 14.847 1.3387 -0.2776 -1.0627 + 3046TIP3 H264531 3.893 10.632 14.875 0.6052 -0.0683 0.8663 + 3047TIP3 OH264532 3.277 2.214 14.006 -0.0710 0.1218 0.3745 + 3047TIP3 H164533 3.291 2.202 13.912 0.5848 2.1435 0.1635 + 3047TIP3 H264534 3.184 2.194 14.019 -0.1146 -0.3998 -0.6653 + 3048TIP3 OH264535 10.946 7.444 13.046 0.4822 -0.5814 -0.5434 + 3048TIP3 H164536 11.032 7.411 13.069 1.5922 1.6976 -1.1510 + 3048TIP3 H264537 10.960 7.494 12.965 -1.2448 0.4012 -0.2943 + 3049TIP3 OH264538 8.222 7.362 11.489 -0.7566 0.1776 -0.5441 + 3049TIP3 H164539 8.147 7.415 11.515 0.0306 2.0610 -1.9379 + 3049TIP3 H264540 8.295 7.423 11.486 0.3657 -1.1461 -1.4506 + 3050TIP3 OH264541 3.589 8.660 14.661 -0.3770 -0.5487 0.3394 + 3050TIP3 H164542 3.629 8.738 14.700 -1.6486 -0.3110 1.2503 + 3050TIP3 H264543 3.618 8.661 14.570 0.3197 0.5082 0.5530 + 3051TIP3 OH264544 7.232 6.617 13.067 -0.4694 0.4934 0.0590 + 3051TIP3 H164545 7.198 6.553 13.005 1.1263 -1.3729 0.9978 + 3051TIP3 H264546 7.267 6.687 13.012 -0.1136 -0.5636 -1.1182 + 3052TIP3 OH264547 2.679 11.445 8.093 0.1861 0.2954 -0.1169 + 3052TIP3 H164548 2.753 11.392 8.064 -1.2996 -1.0286 -1.7553 + 3052TIP3 H264549 2.644 11.484 8.013 -3.1751 -2.2857 -0.1427 + 3053TIP3 OH264550 9.417 2.217 13.781 -0.7667 -0.2687 0.1685 + 3053TIP3 H164551 9.336 2.198 13.827 -1.0249 -1.1908 -0.6214 + 3053TIP3 H264552 9.457 2.131 13.767 -0.4654 0.0273 -0.8915 + 3054TIP3 OH264553 10.352 10.995 14.764 -0.0496 0.5655 -0.1620 + 3054TIP3 H164554 10.311 11.077 14.736 -3.4577 0.0306 2.5179 + 3054TIP3 H264555 10.287 10.928 14.742 1.4656 -1.0689 0.1434 + 3055TIP3 OH264556 7.854 10.729 14.177 -0.3755 0.2766 0.0311 + 3055TIP3 H164557 7.828 10.798 14.237 -2.3094 0.3875 -0.8681 + 3055TIP3 H264558 7.847 10.768 14.090 0.7155 -0.3878 -0.3782 + 3056TIP3 OH264559 10.536 10.010 10.338 0.3860 -0.6218 0.2387 + 3056TIP3 H164560 10.446 10.033 10.319 0.6931 1.2728 0.8538 + 3056TIP3 H264561 10.583 10.023 10.255 0.6687 1.8060 0.7124 + 3057TIP3 OH264562 5.933 6.642 14.446 -0.1458 -0.5478 -0.1717 + 3057TIP3 H164563 5.996 6.662 14.515 -0.7756 -0.2503 0.3325 + 3057TIP3 H264564 5.880 6.570 14.481 -1.6127 0.7620 0.4264 + 3058TIP3 OH264565 0.943 5.800 14.812 -0.3805 -0.0478 -0.0682 + 3058TIP3 H164566 1.037 5.814 14.817 -0.2092 -0.9766 -0.4472 + 3058TIP3 H264567 0.933 5.705 14.812 -1.3413 0.0398 0.3103 + 3059TIP3 OH264568 9.918 4.282 13.900 -0.5697 -0.4539 0.2886 + 3059TIP3 H164569 9.903 4.200 13.852 0.2242 0.3313 -1.3775 + 3059TIP3 H264570 9.972 4.257 13.975 -1.3188 -1.6129 0.4718 + 3060TIP3 OH264571 8.860 11.535 12.416 -0.2504 -0.1403 -0.1502 + 3060TIP3 H164572 8.942 11.536 12.465 -0.1605 2.1750 -0.2643 + 3060TIP3 H264573 8.840 11.441 12.405 1.8447 -0.7410 0.7085 + 3061TIP3 OH264574 10.632 5.968 11.667 0.5307 -0.3446 0.2820 + 3061TIP3 H164575 10.603 6.050 11.706 0.5379 -0.3809 0.3647 + 3061TIP3 H264576 10.702 5.938 11.724 -0.1703 -0.9364 0.8618 + 3062TIP3 OH264577 7.391 0.977 10.000 -0.4480 0.1331 0.3043 + 3062TIP3 H164578 7.297 0.972 10.016 -0.5427 1.0425 0.0739 + 3062TIP3 H264579 7.431 0.981 10.087 -0.5733 -0.8055 0.4188 + 3063TIP3 OH264580 3.259 5.918 10.518 0.2502 -0.0036 -0.4613 + 3063TIP3 H164581 3.217 5.957 10.442 -0.1183 0.5226 0.0081 + 3063TIP3 H264582 3.353 5.928 10.501 0.1860 2.1071 0.1450 + 3064TIP3 OH264583 7.044 7.264 13.923 0.9242 0.1781 -0.1063 + 3064TIP3 H164584 7.005 7.192 13.974 -1.1840 0.4122 -1.2860 + 3064TIP3 H264585 7.134 7.234 13.904 -0.4454 -3.1692 -2.2772 + 3065TIP3 OH264586 4.889 4.205 13.470 0.2319 0.2432 -0.1512 + 3065TIP3 H164587 4.980 4.216 13.496 0.3073 0.9113 -0.6555 + 3065TIP3 H264588 4.853 4.140 13.531 1.4326 -1.1324 -0.8652 + 3066TIP3 OH264589 10.810 0.548 15.895 0.0386 -0.0061 -0.2361 + 3066TIP3 H164590 10.824 0.470 15.948 -1.6716 -1.1320 -1.3612 + 3066TIP3 H264591 10.898 0.571 15.864 0.6457 -1.1354 0.5597 + 3067TIP3 OH264592 4.473 3.370 12.124 -0.1615 -0.3377 -0.2017 + 3067TIP3 H164593 4.419 3.431 12.173 0.4408 2.4164 -2.6949 + 3067TIP3 H264594 4.445 3.380 12.033 1.1548 -2.5715 -0.9411 + 3068TIP3 OH264595 4.291 10.180 15.009 0.5052 -0.1375 0.0667 + 3068TIP3 H164596 4.255 10.262 14.974 -2.2464 -0.9853 0.6446 + 3068TIP3 H264597 4.383 10.182 14.984 0.2216 2.4691 -1.1579 + 3069TIP3 OH264598 5.721 3.317 13.715 -0.4852 -0.5167 0.5901 + 3069TIP3 H164599 5.739 3.376 13.789 -1.1561 2.2148 -1.2698 + 3069TIP3 H264600 5.633 3.342 13.686 0.5188 0.0114 -2.3516 + 3070TIP3 OH264601 8.572 1.537 15.455 0.5378 -0.5036 0.1060 + 3070TIP3 H164602 8.489 1.582 15.439 0.3655 -0.5546 0.8085 + 3070TIP3 H264603 8.547 1.454 15.497 0.9702 -0.1328 1.1437 + 3071TIP3 OH264604 9.950 3.423 13.037 -0.3455 0.3260 -0.1689 + 3071TIP3 H164605 9.927 3.515 13.029 -2.6182 -0.1895 0.0072 + 3071TIP3 H264606 9.888 3.377 12.982 0.2912 -1.1718 0.3005 + 3072TIP3 OH264607 0.317 7.359 11.872 -0.0775 0.0272 -0.0198 + 3072TIP3 H164608 0.344 7.270 11.896 2.1979 0.3182 -1.2338 + 3072TIP3 H264609 0.351 7.370 11.783 1.2944 2.7331 0.7563 + 3073TIP3 OH264610 6.885 9.565 14.791 -0.5761 0.2011 -0.1085 + 3073TIP3 H164611 6.801 9.527 14.768 -0.7195 0.8335 -0.6791 + 3073TIP3 H264612 6.945 9.534 14.723 -0.0509 -1.2679 0.9993 + 3074TIP3 OH264613 8.695 3.901 8.226 0.4746 0.1774 0.6451 + 3074TIP3 H164614 8.756 3.828 8.217 0.4392 0.0723 1.1948 + 3074TIP3 H264615 8.664 3.917 8.137 -1.2518 -1.9925 0.7561 + 3075TIP3 OH264616 9.194 3.299 12.824 -0.0776 0.5066 -0.0130 + 3075TIP3 H164617 9.251 3.228 12.855 0.3441 0.7290 -0.2626 + 3075TIP3 H264618 9.105 3.267 12.839 0.0934 0.8132 1.9330 + 3076TIP3 OH264619 3.242 4.653 13.789 0.6075 -0.6586 0.1421 + 3076TIP3 H164620 3.294 4.725 13.752 -0.3690 -1.7669 -3.7484 + 3076TIP3 H264621 3.158 4.694 13.812 0.1674 -0.3994 -1.7598 + 3077TIP3 OH264622 7.080 5.502 14.173 -0.1761 -0.6449 -0.4273 + 3077TIP3 H164623 7.154 5.479 14.230 -0.0739 -1.7989 -1.0101 + 3077TIP3 H264624 7.080 5.598 14.172 0.5046 -0.6178 0.6217 + 3078TIP3 OH264625 9.993 1.572 12.439 -0.7091 -0.3560 0.1819 + 3078TIP3 H164626 9.988 1.665 12.462 -1.2279 -0.0722 -1.0133 + 3078TIP3 H264627 9.926 1.531 12.494 0.0626 -0.1670 1.3009 + 3079TIP3 OH264628 5.082 11.183 9.473 -0.5835 0.2873 -0.1069 + 3079TIP3 H164629 5.121 11.231 9.400 -1.4876 -1.0522 -1.5465 + 3079TIP3 H264630 5.139 11.202 9.547 1.1450 0.6811 -1.4535 + 3080TIP3 OH264631 2.308 6.461 13.955 0.1723 0.2652 -0.0722 + 3080TIP3 H164632 2.238 6.449 13.891 0.1674 0.5741 -0.1274 + 3080TIP3 H264633 2.271 6.431 14.038 -0.4903 1.6464 0.1624 + 3081TIP3 OH264634 0.651 0.023 10.591 -0.1663 -0.0936 -0.7512 + 3081TIP3 H164635 0.612 -0.064 10.590 -1.9653 0.6331 0.2582 + 3081TIP3 H264636 0.609 0.069 10.518 -0.2899 0.3418 -0.4113 + 3082TIP3 OH264637 9.581 0.470 11.624 -0.2743 0.3851 -0.1501 + 3082TIP3 H164638 9.533 0.387 11.619 -1.9600 0.7540 4.7068 + 3082TIP3 H264639 9.659 0.449 11.675 -0.4655 1.6465 0.7067 + 3083TIP3 OH264640 9.948 9.742 14.389 0.5540 -0.4047 -0.0458 + 3083TIP3 H164641 10.040 9.744 14.413 0.8319 0.4589 -1.0696 + 3083TIP3 H264642 9.904 9.792 14.458 1.2137 1.3217 -0.8218 + 3084TIP3 OH264643 4.441 2.966 13.391 -0.6009 0.1463 1.1962 + 3084TIP3 H164644 4.484 2.984 13.475 -0.6970 0.9763 1.0769 + 3084TIP3 H264645 4.376 3.037 13.382 -1.1640 -0.4074 0.8138 + 3085TIP3 OH264646 1.710 0.863 15.364 0.6059 0.8142 0.3667 + 3085TIP3 H164647 1.664 0.779 15.359 1.2836 0.4660 -0.4720 + 3085TIP3 H264648 1.649 0.922 15.407 -0.3487 0.1889 -0.0842 + 3086TIP3 OH264649 2.686 8.854 12.757 0.3224 0.4432 0.2556 + 3086TIP3 H164650 2.693 8.944 12.789 -0.6846 0.6570 -0.1085 + 3086TIP3 H264651 2.771 8.838 12.715 0.2276 1.5066 -0.3844 + 3087TIP3 OH264652 0.295 4.414 11.436 -0.6820 0.1672 0.4392 + 3087TIP3 H164653 0.218 4.361 11.455 -1.5608 1.0232 -0.5928 + 3087TIP3 H264654 0.369 4.354 11.447 -1.4031 -0.4420 2.3158 + 3088TIP3 OH264655 7.111 8.016 13.091 -0.0076 0.0483 -0.0975 + 3088TIP3 H164656 7.098 7.922 13.103 -2.6775 0.4015 0.4233 + 3088TIP3 H264657 7.193 8.035 13.135 0.3376 -1.9617 0.1999 + 3089TIP3 OH264658 9.776 8.287 13.968 -0.7983 0.5614 0.0039 + 3089TIP3 H164659 9.793 8.213 14.026 -0.2466 -0.2433 -1.1399 + 3089TIP3 H264660 9.843 8.280 13.900 -2.4734 0.4089 -1.7161 + 3090TIP3 OH264661 1.058 0.781 9.641 -0.0129 0.6952 0.2643 + 3090TIP3 H164662 1.053 0.789 9.546 1.7971 1.6174 0.2117 + 3090TIP3 H264663 1.102 0.697 9.656 0.4050 0.9116 0.2605 + 3091TIP3 OH264664 8.059 0.156 8.496 -0.2497 0.1895 -0.3634 + 3091TIP3 H164665 8.151 0.181 8.493 0.1997 -0.9968 1.6020 + 3091TIP3 H264666 8.050 0.085 8.433 0.5010 -0.5348 0.3273 + 3092TIP3 OH264667 1.780 1.475 10.516 -0.4720 0.0013 -0.7031 + 3092TIP3 H164668 1.774 1.490 10.611 0.4153 -0.4054 -0.5696 + 3092TIP3 H264669 1.752 1.557 10.477 0.1851 0.5413 -0.0635 + 3093TIP3 OH264670 8.918 6.552 13.922 -0.2201 -0.4664 0.1641 + 3093TIP3 H164671 8.882 6.479 13.973 -1.7582 -0.1830 -0.4707 + 3093TIP3 H264672 8.947 6.615 13.989 -0.2685 -0.9955 0.6994 + 3094TIP3 OH264673 1.480 8.068 8.012 0.8832 -0.3424 0.6019 + 3094TIP3 H164674 1.516 7.979 8.018 0.9044 -0.3073 1.0373 + 3094TIP3 H264675 1.474 8.085 7.918 -0.0003 -1.1579 0.5016 + 3095TIP3 OH264676 10.419 3.348 8.180 -0.5913 0.6347 0.0857 + 3095TIP3 H164677 10.405 3.418 8.245 -1.0887 -0.4921 1.2379 + 3095TIP3 H264678 10.450 3.274 8.232 0.1854 0.0659 -1.1512 + 3096TIP3 OH264679 10.522 5.108 9.430 -0.0746 0.6654 0.0701 + 3096TIP3 H164680 10.462 5.076 9.497 -0.6525 -1.3465 -1.3256 + 3096TIP3 H264681 10.555 5.029 9.387 1.7587 1.8185 -0.7705 + 3097TIP3 OH264682 3.888 9.950 14.185 0.6799 -0.3376 -0.0052 + 3097TIP3 H164683 3.877 10.007 14.109 -1.9610 1.4404 1.5467 + 3097TIP3 H264684 3.924 9.869 14.149 0.7219 0.8613 -2.9376 + 3098TIP3 OH264685 10.983 1.484 16.166 0.1450 -0.0165 -0.0117 + 3098TIP3 H164686 10.911 1.455 16.222 0.8616 1.0369 1.5277 + 3098TIP3 H264687 10.979 1.426 16.090 -1.2643 -1.0845 0.8229 + 3099TIP3 OH264688 9.530 7.665 10.247 0.4090 -0.6749 -0.3189 + 3099TIP3 H164689 9.575 7.622 10.174 2.0166 1.5614 -0.7347 + 3099TIP3 H264690 9.568 7.626 10.326 -0.4930 -2.2636 -0.6333 + 3100TIP3 OH264691 5.910 10.104 11.639 0.1451 -0.2010 -0.1123 + 3100TIP3 H164692 5.903 10.154 11.720 0.5389 -0.8759 0.3558 + 3100TIP3 H264693 5.902 10.168 11.569 -1.0502 0.2843 0.4541 + 3101TIP3 OH264694 1.359 1.862 15.517 -0.2585 -0.1416 0.0049 + 3101TIP3 H164695 1.309 1.900 15.444 -0.3890 -0.4925 -0.0906 + 3101TIP3 H264696 1.318 1.898 15.595 1.3576 2.1381 -0.0886 + 3102TIP3 OH264697 9.121 2.076 12.111 0.3913 -0.2454 0.1275 + 3102TIP3 H164698 9.056 2.039 12.051 -1.6273 -0.7294 2.4594 + 3102TIP3 H264699 9.075 2.082 12.195 2.9643 0.7523 1.5599 + 3103TIP3 OH264700 3.935 5.556 9.219 0.1883 0.2512 0.3660 + 3103TIP3 H164701 3.882 5.547 9.139 -1.4800 3.5558 0.9105 + 3103TIP3 H264702 4.015 5.600 9.190 0.2443 0.1140 0.3109 + 3104TIP3 OH264703 5.023 5.793 11.231 0.0187 0.2029 0.2169 + 3104TIP3 H164704 5.086 5.755 11.293 -0.1632 2.1892 1.7156 + 3104TIP3 H264705 5.063 5.876 11.205 0.7058 -1.1159 -3.4375 + 3105TIP3 OH264706 10.151 3.147 12.906 -0.5389 0.3280 -0.1125 + 3105TIP3 H164707 10.129 3.101 12.987 -1.3109 2.0057 0.6847 + 3105TIP3 H264708 10.067 3.159 12.862 -0.1518 -0.3792 -1.0811 + 3106TIP3 OH264709 2.717 3.371 10.935 0.2836 -0.6364 -0.1036 + 3106TIP3 H164710 2.745 3.449 10.888 -2.5453 0.1374 -0.7113 + 3106TIP3 H264711 2.682 3.313 10.868 -1.0451 -0.7978 0.6843 + 3107TIP3 OH264712 0.442 9.782 12.379 -0.1117 -0.5632 0.2304 + 3107TIP3 H164713 0.472 9.799 12.469 -1.2469 0.8253 0.3819 + 3107TIP3 H264714 0.497 9.839 12.325 -1.0611 0.4529 0.3081 + 3108TIP3 OH264715 1.567 10.569 11.367 -0.0584 -0.4774 -0.1422 + 3108TIP3 H164716 1.609 10.596 11.449 -0.5471 1.0034 -0.3393 + 3108TIP3 H264717 1.477 10.547 11.393 0.6149 -3.1201 0.1943 + 3109TIP3 OH264718 11.532 0.476 9.007 -0.0133 -0.1063 -0.7392 + 3109TIP3 H164719 11.487 0.442 9.084 1.7165 0.2011 0.4656 + 3109TIP3 H264720 11.566 0.398 8.964 0.4949 -0.1742 -0.2228 + 3110TIP3 OH264721 9.029 11.361 14.134 -0.2215 -0.1983 0.3495 + 3110TIP3 H164722 8.965 11.387 14.067 0.3511 -1.7490 -0.8563 + 3110TIP3 H264723 9.099 11.426 14.126 -0.9372 0.6365 0.6528 + 3111TIP3 OH264724 7.181 8.560 13.773 -0.0032 -0.0676 -0.4339 + 3111TIP3 H164725 7.095 8.529 13.801 0.0370 -0.0843 -0.3292 + 3111TIP3 H264726 7.163 8.611 13.694 -0.0220 -0.6907 -0.8433 + 3112TIP3 OH264727 1.598 0.173 9.912 0.0555 -0.2076 -0.1572 + 3112TIP3 H164728 1.575 0.187 10.004 -0.6911 0.9066 -0.4933 + 3112TIP3 H264729 1.563 0.250 9.867 1.0659 -0.3716 -1.2704 + 3113TIP3 OH264730 5.450 0.287 15.688 0.2962 0.0803 0.2783 + 3113TIP3 H164731 5.530 0.340 15.694 1.1565 -1.0293 -0.6964 + 3113TIP3 H264732 5.479 0.198 15.708 -0.8902 -0.2031 0.7988 + 3114TIP3 OH264733 5.918 2.671 14.130 -0.0285 0.1628 -0.0486 + 3114TIP3 H164734 5.985 2.729 14.166 2.1065 -1.2072 -1.5253 + 3114TIP3 H264735 5.927 2.590 14.182 -1.6657 0.4552 0.7559 + 3115TIP3 OH264736 0.999 3.941 11.142 0.0686 -0.4107 -0.3049 + 3115TIP3 H164737 1.094 3.956 11.148 0.0927 -0.7974 0.4070 + 3115TIP3 H264738 0.968 4.010 11.084 0.8184 -0.4144 -0.7288 + 3116TIP3 OH264739 2.153 5.894 7.870 -0.4960 -0.3708 -0.2403 + 3116TIP3 H164740 2.232 5.880 7.922 -1.0296 0.1735 0.7477 + 3116TIP3 H264741 2.100 5.817 7.887 -0.7672 -0.0888 0.2233 + 3117TIP3 OH264742 8.635 6.878 15.169 0.5549 -0.7318 0.1408 + 3117TIP3 H164743 8.630 6.784 15.152 0.4961 -0.8982 1.0522 + 3117TIP3 H264744 8.557 6.914 15.125 -0.7840 -1.4404 1.7983 + 3118TIP3 OH264745 2.565 8.568 14.029 -0.5714 -0.4878 -0.1668 + 3118TIP3 H164746 2.612 8.616 14.097 1.5421 -1.5978 -0.7507 + 3118TIP3 H264747 2.565 8.477 14.060 -0.9547 -0.7531 -0.9140 + 3119TIP3 OH264748 8.062 10.819 13.880 -0.1890 0.0491 0.8415 + 3119TIP3 H164749 8.021 10.749 13.829 -2.4025 1.2479 0.8504 + 3119TIP3 H264750 8.099 10.878 13.815 -1.0521 0.4345 0.6881 + 3120TIP3 OH264751 8.431 3.508 12.741 -0.4327 -0.5227 -0.6910 + 3120TIP3 H164752 8.474 3.425 12.759 -1.1247 -0.7660 -0.1476 + 3120TIP3 H264753 8.478 3.543 12.665 0.5153 -0.9257 -0.3064 + 3121TIP3 OH264754 5.828 1.646 10.853 -0.8708 0.0051 -0.1381 + 3121TIP3 H164755 5.824 1.663 10.759 2.6680 4.3117 0.1554 + 3121TIP3 H264756 5.912 1.603 10.866 -1.0465 -0.0002 1.1201 + 3122TIP3 OH264757 2.294 0.609 14.336 0.4861 -0.3937 0.2016 + 3122TIP3 H164758 2.379 0.604 14.291 0.6322 0.8380 0.3084 + 3122TIP3 H264759 2.308 0.563 14.419 0.8130 -0.8999 -0.1313 + 3123TIP3 OH264760 1.815 2.042 10.641 -0.6760 0.2317 -0.2915 + 3123TIP3 H164761 1.753 1.985 10.596 -1.1517 0.2534 0.3391 + 3123TIP3 H264762 1.762 2.112 10.678 -0.0388 1.4282 -1.5320 + 3124TIP3 OH264763 0.049 6.325 11.606 -0.4718 0.3185 -0.4005 + 3124TIP3 H164764 0.000 6.398 11.644 -1.0921 -0.1579 -0.2596 + 3124TIP3 H264765 -0.018 6.260 11.585 0.2788 -1.2315 1.7339 + 3125TIP3 OH264766 1.751 -0.023 13.972 -0.5783 -0.0559 0.6221 + 3125TIP3 H164767 1.681 0.010 13.916 0.9310 0.8143 -0.8435 + 3125TIP3 H264768 1.742 0.026 14.054 -0.0204 2.1039 -0.5452 + 3126TIP3 OH264769 2.383 1.924 14.587 -0.1448 -0.2121 -0.3361 + 3126TIP3 H164770 2.427 1.887 14.662 0.1269 -0.1723 -0.4755 + 3126TIP3 H264771 2.354 2.011 14.616 0.8835 0.2293 -0.6079 + 3127TIP3 OH264772 9.208 1.611 9.977 -0.1044 0.0815 0.1950 + 3127TIP3 H164773 9.143 1.648 10.037 -0.1746 -0.3029 0.3576 + 3127TIP3 H264774 9.193 1.517 9.980 -0.1544 0.0598 -0.4803 + 3128TIP3 OH264775 2.027 5.635 13.873 1.0214 -0.5925 0.4632 + 3128TIP3 H164776 2.059 5.715 13.914 -0.1666 0.9515 -1.4197 + 3128TIP3 H264777 2.039 5.567 13.939 -0.4659 1.6233 3.2577 + 3129TIP3 OH264778 11.169 0.073 11.406 -0.3606 0.1440 -0.0270 + 3129TIP3 H164779 11.224 -0.004 11.391 -0.6134 -0.0551 0.0597 + 3129TIP3 H264780 11.080 0.041 11.394 -0.4480 0.5207 -0.4144 + 3130TIP3 OH264781 0.342 8.070 14.292 -0.3685 -0.9369 -0.3129 + 3130TIP3 H164782 0.363 8.157 14.326 -1.8986 -0.7827 0.3176 + 3130TIP3 H264783 0.427 8.028 14.281 0.4065 0.6641 -0.7308 + 3131TIP3 OH264784 4.937 10.718 12.688 0.5781 -0.0536 -0.4193 + 3131TIP3 H164785 4.888 10.695 12.767 2.0811 -3.2481 -0.2518 + 3131TIP3 H264786 4.870 10.729 12.621 -0.5721 -1.4721 0.4298 + 3132TIP3 OH264787 3.131 11.028 10.501 0.1301 0.2912 0.4966 + 3132TIP3 H164788 3.200 11.036 10.567 0.4049 1.7202 0.0609 + 3132TIP3 H264789 3.147 11.099 10.440 -0.9598 -0.1552 -0.3504 + 3133TIP3 OH264790 6.686 1.707 13.048 -0.1051 0.1078 0.1159 + 3133TIP3 H164791 6.674 1.624 13.000 -0.1766 -0.0041 0.3244 + 3133TIP3 H264792 6.693 1.773 12.979 -3.0063 0.3478 -0.0858 + 3134TIP3 OH264793 9.101 9.975 15.696 -0.2153 0.3531 -0.0461 + 3134TIP3 H164794 9.149 9.950 15.617 -0.9853 1.0124 -0.7335 + 3134TIP3 H264795 9.011 9.946 15.679 -0.4829 0.9189 0.3985 + 3135TIP3 OH264796 11.555 6.271 7.952 0.4034 -0.0030 -0.0804 + 3135TIP3 H164797 11.624 6.237 7.896 0.2217 0.8966 -0.8769 + 3135TIP3 H264798 11.488 6.304 7.892 -0.3134 -0.0322 0.6707 + 3136TIP3 OH264799 6.703 7.703 11.818 -0.2728 -0.6585 0.2499 + 3136TIP3 H164800 6.771 7.762 11.787 0.7381 -1.7182 0.3852 + 3136TIP3 H264801 6.743 7.655 11.891 -0.9687 -1.6730 0.0010 + 3137TIP3 OH264802 9.718 2.451 8.415 -0.0817 0.0258 -0.3383 + 3137TIP3 H164803 9.658 2.468 8.343 -1.0587 1.0178 0.6655 + 3137TIP3 H264804 9.743 2.538 8.446 1.2459 -0.3770 -0.2053 + 3138TIP3 OH264805 0.851 3.925 11.653 0.1472 -0.4622 -0.4387 + 3138TIP3 H164806 0.816 3.971 11.577 1.2005 1.2521 0.0397 + 3138TIP3 H264807 0.946 3.941 11.649 0.1986 -0.0850 1.3672 + 3139TIP3 OH264808 7.806 6.706 11.318 -0.1680 -0.4923 -0.5170 + 3139TIP3 H164809 7.729 6.651 11.301 0.5306 -1.3488 -0.9866 + 3139TIP3 H264810 7.868 6.682 11.248 0.4283 0.3645 -0.2912 + 3140TIP3 OH264811 0.909 0.174 12.468 -0.3853 -0.1553 -0.0157 + 3140TIP3 H164812 0.873 0.218 12.390 -0.4065 0.4760 0.3433 + 3140TIP3 H264813 0.876 0.085 12.462 0.6536 -0.4774 -1.3997 + 3141TIP3 OH264814 2.346 4.727 14.426 0.2081 0.1018 0.1730 + 3141TIP3 H164815 2.352 4.685 14.340 -0.5848 -3.5543 1.6998 + 3141TIP3 H264816 2.428 4.704 14.469 -0.5465 -0.5202 1.3168 + 3142TIP3 OH264817 3.856 3.367 13.557 -0.3839 -0.0831 0.0041 + 3142TIP3 H164818 3.813 3.291 13.594 -1.7791 0.6335 -0.1009 + 3142TIP3 H264819 3.840 3.437 13.620 0.7253 0.1853 0.0078 + 3143TIP3 OH264820 7.909 1.557 8.462 0.1790 0.8647 -0.8455 + 3143TIP3 H164821 7.832 1.613 8.455 -0.9815 -0.5163 0.2455 + 3143TIP3 H264822 7.880 1.471 8.432 1.2325 0.2677 -0.2275 + 3144TIP3 OH264823 1.773 1.585 13.784 -0.2391 0.5545 0.2198 + 3144TIP3 H164824 1.866 1.572 13.763 -0.5200 0.5466 -1.0857 + 3144TIP3 H264825 1.773 1.649 13.854 0.7543 0.6324 0.1604 + 3145TIP3 OH264826 3.602 4.964 10.792 0.1488 0.2076 -0.0740 + 3145TIP3 H164827 3.693 4.935 10.806 0.1208 -0.6086 -1.4194 + 3145TIP3 H264828 3.552 4.917 10.859 0.0246 -3.4827 -2.4762 + 3146TIP3 OH264829 7.607 7.250 12.191 -0.5880 -0.4221 -0.0591 + 3146TIP3 H164830 7.528 7.235 12.243 -2.0553 0.8728 -1.7816 + 3146TIP3 H264831 7.610 7.176 12.130 -1.5997 0.4739 -1.2489 + 3147TIP3 OH264832 11.136 10.534 12.397 -0.2337 0.0429 -0.3269 + 3147TIP3 H164833 11.139 10.620 12.355 1.8932 -0.4836 -1.4242 + 3147TIP3 H264834 11.228 10.512 12.413 -0.7769 -1.6558 0.7514 + 3148TIP3 OH264835 9.541 1.141 13.115 0.4370 -0.0530 -0.5645 + 3148TIP3 H164836 9.549 1.232 13.086 0.6770 1.2537 3.0881 + 3148TIP3 H264837 9.447 1.129 13.129 0.2241 -0.9568 -2.3977 + 3149TIP3 OH264838 0.519 0.877 8.630 0.1965 0.2119 -0.3659 + 3149TIP3 H164839 0.536 0.789 8.664 -2.5999 -0.8053 -1.3698 + 3149TIP3 H264840 0.591 0.930 8.664 0.7452 -1.9714 2.1533 + 3150TIP3 OH264841 4.570 11.382 10.796 0.0383 -0.3173 0.2714 + 3150TIP3 H164842 4.631 11.456 10.788 -0.3442 -0.1370 -1.5589 + 3150TIP3 H264843 4.554 11.374 10.889 0.8624 1.2872 0.5965 + 3151TIP3 OH264844 5.830 2.978 14.880 -0.3401 0.0333 0.1780 + 3151TIP3 H164845 5.897 2.913 14.900 -0.9636 -0.4418 0.7663 + 3151TIP3 H264846 5.800 3.008 14.966 -0.6430 0.4888 -0.0841 + 3152TIP3 OH264847 10.687 11.564 9.632 0.5484 0.0698 0.3671 + 3152TIP3 H164848 10.650 11.491 9.583 0.7337 -0.3686 0.8736 + 3152TIP3 H264849 10.612 11.623 9.647 0.5064 0.2353 -0.4815 + 3153TIP3 OH264850 0.726 5.489 15.138 0.0946 -0.5368 -0.5229 + 3153TIP3 H164851 0.677 5.438 15.201 -1.3370 0.9018 -0.4029 + 3153TIP3 H264852 0.728 5.434 15.059 -0.9404 -1.0041 -0.2433 + 3154TIP3 OH264853 3.034 2.694 11.715 0.4064 -0.1122 0.2405 + 3154TIP3 H164854 3.071 2.615 11.676 1.3072 0.5604 -0.3227 + 3154TIP3 H264855 3.109 2.753 11.725 -0.1849 0.5389 0.9850 + 3155TIP3 OH264856 4.220 2.213 10.564 -0.3820 -0.0492 0.4290 + 3155TIP3 H164857 4.159 2.152 10.523 -1.2712 0.2377 1.3191 + 3155TIP3 H264858 4.177 2.298 10.558 -0.7251 -0.0593 2.3163 + 3156TIP3 OH264859 6.218 6.928 11.205 -0.4224 0.0088 -0.5863 + 3156TIP3 H164860 6.264 6.866 11.148 -0.8134 -0.0042 -0.8930 + 3156TIP3 H264861 6.246 6.904 11.293 -1.2628 -1.1991 -0.6226 + 3157TIP3 OH264862 3.564 2.682 11.968 -0.2049 0.2734 -0.2036 + 3157TIP3 H164863 3.510 2.656 12.043 -1.4872 0.5875 -0.9803 + 3157TIP3 H264864 3.613 2.603 11.945 0.4018 0.2376 1.1009 + 3158TIP3 OH264865 4.227 7.971 15.326 -0.0785 -0.2047 0.0719 + 3158TIP3 H164866 4.176 7.891 15.319 0.7600 -0.7690 0.2777 + 3158TIP3 H264867 4.246 7.996 15.236 -1.6211 0.6205 -0.0556 + 3159TIP3 OH264868 3.478 2.537 10.119 0.1239 -0.0648 0.2448 + 3159TIP3 H164869 3.454 2.610 10.062 0.2990 -0.9848 -1.0567 + 3159TIP3 H264870 3.568 2.555 10.145 -0.1046 0.5855 0.6111 + 3160TIP3 OH264871 8.609 6.766 14.024 -0.0647 0.3876 -0.3630 + 3160TIP3 H164872 8.556 6.833 13.982 -0.7207 -0.5143 -1.0200 + 3160TIP3 H264873 8.549 6.721 14.084 0.3139 0.2590 -0.0707 + 3161TIP3 OH264874 8.807 2.157 7.336 0.0558 -0.0024 -0.1457 + 3161TIP3 H164875 8.860 2.211 7.395 -1.0402 0.8391 0.1193 + 3161TIP3 H264876 8.784 2.217 7.264 0.1900 -0.6058 -0.6956 + 3162TIP3 OH264877 7.344 8.559 10.997 -1.3248 0.1745 -0.0502 + 3162TIP3 H164878 7.377 8.536 11.084 0.7647 1.3810 -0.4401 + 3162TIP3 H264879 7.422 8.555 10.940 -2.4682 0.2645 -1.6941 + 3163TIP3 OH264880 3.402 10.330 9.526 0.5745 0.1224 0.4782 + 3163TIP3 H164881 3.442 10.375 9.452 -0.2207 1.9369 1.1034 + 3163TIP3 H264882 3.335 10.274 9.487 1.3221 -0.2656 -0.2864 + 3164TIP3 OH264883 1.437 3.503 7.586 0.5354 -0.7192 0.2297 + 3164TIP3 H164884 1.380 3.551 7.526 4.3346 1.8952 -1.7197 + 3164TIP3 H264885 1.438 3.414 7.552 -1.0341 -0.4240 -0.6820 + 3165TIP3 OH264886 8.503 2.904 10.662 0.3052 0.0178 0.6220 + 3165TIP3 H164887 8.519 2.891 10.755 -0.7060 -0.0502 0.7973 + 3165TIP3 H264888 8.408 2.903 10.653 0.3642 0.7684 -0.3038 + 3166TIP3 OH264889 1.985 5.134 14.536 0.3656 -0.0176 -0.3265 + 3166TIP3 H164890 2.078 5.152 14.546 0.8579 -2.1007 -0.5289 + 3166TIP3 H264891 1.979 5.083 14.455 -1.1653 1.3144 -1.1052 + 3167TIP3 OH264892 0.803 3.270 13.631 -0.1138 0.0739 0.0143 + 3167TIP3 H164893 0.744 3.333 13.588 -0.4070 0.1976 0.5930 + 3167TIP3 H264894 0.745 3.208 13.674 0.1705 -0.8781 -0.9315 + 3168TIP3 OH264895 3.487 10.976 8.803 0.0521 0.1295 -0.4033 + 3168TIP3 H164896 3.473 11.071 8.802 -1.7978 -0.0233 2.0805 + 3168TIP3 H264897 3.579 10.965 8.827 -0.2328 1.3478 1.4119 + 3169TIP3 OH264898 2.207 5.776 12.151 -0.3071 -0.2168 0.7358 + 3169TIP3 H164899 2.121 5.802 12.183 -1.0021 -4.0837 2.5932 + 3169TIP3 H264900 2.269 5.814 12.214 -0.5412 2.2086 -0.3685 + 3170TIP3 OH264901 10.314 8.238 8.341 0.6446 0.2855 -0.0546 + 3170TIP3 H164902 10.292 8.271 8.253 -2.6725 -0.6423 0.2692 + 3170TIP3 H264903 10.312 8.142 8.331 1.4915 0.1684 0.8053 + 3171TIP3 OH264904 8.679 6.665 12.496 -0.3454 -0.3810 -0.2363 + 3171TIP3 H164905 8.679 6.580 12.540 -1.2744 -0.2479 0.0444 + 3171TIP3 H264906 8.589 6.697 12.506 0.1451 0.9120 0.2033 + 3172TIP3 OH264907 4.822 7.570 15.299 -0.1100 -0.5123 -0.5407 + 3172TIP3 H164908 4.897 7.624 15.272 -1.2847 1.6597 0.2188 + 3172TIP3 H264909 4.757 7.582 15.229 0.0040 -1.8552 -0.8884 + 3173TIP3 OH264910 10.457 3.656 8.859 -0.2368 0.6667 -0.4029 + 3173TIP3 H164911 10.445 3.689 8.948 2.3428 0.0051 0.2855 + 3173TIP3 H264912 10.491 3.567 8.871 0.0137 0.4988 -2.0638 + 3174TIP3 OH264913 7.358 10.783 10.857 -0.2024 -0.1400 0.0221 + 3174TIP3 H164914 7.268 10.810 10.875 -0.0816 0.1951 0.1171 + 3174TIP3 H264915 7.391 10.847 10.795 0.0404 -0.1421 0.1477 + 3175TIP3 OH264916 1.106 3.504 7.737 0.5982 0.8143 0.0539 + 3175TIP3 H164917 1.194 3.482 7.768 -0.0534 0.6340 1.8776 + 3175TIP3 H264918 1.110 3.491 7.642 1.6257 -2.5117 0.4322 + 3176TIP3 OH264919 5.513 5.104 11.947 -0.2836 -0.7819 -0.2032 + 3176TIP3 H164920 5.535 5.023 11.992 -1.0579 -0.9632 -0.1421 + 3176TIP3 H264921 5.424 5.090 11.914 -0.5385 0.1454 0.0620 + 3177TIP3 OH264922 1.250 8.090 8.260 0.4025 -0.0803 -0.0628 + 3177TIP3 H164923 1.296 8.022 8.210 -0.9616 -0.6594 -0.5757 + 3177TIP3 H264924 1.226 8.156 8.195 -0.9671 -0.6073 -0.0998 + 3178TIP3 OH264925 1.294 6.516 11.142 -0.4183 -0.1524 0.5403 + 3178TIP3 H164926 1.271 6.600 11.181 -0.5510 0.6070 -1.0763 + 3178TIP3 H264927 1.355 6.538 11.072 -2.5282 -1.0484 -1.7238 + 3179TIP3 OH264928 4.538 2.699 11.429 -1.0926 -0.1456 0.3736 + 3179TIP3 H164929 4.519 2.672 11.340 -2.2588 -0.1049 0.6005 + 3179TIP3 H264930 4.495 2.784 11.439 -1.3025 -0.3275 1.0957 + 3180TIP3 OH264931 9.334 4.790 13.773 0.3446 0.1607 -0.3283 + 3180TIP3 H164932 9.247 4.817 13.745 0.1574 -0.4128 -0.3232 + 3180TIP3 H264933 9.351 4.840 13.853 -0.2479 -0.1903 0.0249 + 3181TIP3 OH264934 1.044 10.100 8.925 -0.0500 -0.8636 0.2395 + 3181TIP3 H164935 0.949 10.113 8.927 -0.0930 -1.1150 -0.1953 + 3181TIP3 H264936 1.056 10.006 8.931 0.1509 -0.8792 -0.3874 + 3182TIP3 OH264937 5.589 4.852 7.915 -0.2649 0.3409 -0.4865 + 3182TIP3 H164938 5.571 4.759 7.930 -0.4917 0.4223 -0.2471 + 3182TIP3 H264939 5.527 4.878 7.847 -1.0922 0.6253 0.3520 + 3183TIP3 OH264940 2.904 8.764 12.601 0.0313 -0.2260 -0.0269 + 3183TIP3 H164941 2.967 8.775 12.530 0.7634 0.0700 0.6486 + 3183TIP3 H264942 2.865 8.678 12.585 0.7857 -0.5277 -0.3259 + 3184TIP3 OH264943 8.689 4.726 11.173 -0.4638 0.5933 -0.3616 + 3184TIP3 H164944 8.662 4.635 11.178 -1.3154 0.8795 0.7527 + 3184TIP3 H264945 8.616 4.771 11.131 0.2564 0.6702 -1.5793 + 3185TIP3 OH264946 3.901 10.926 9.469 -0.1692 -0.1390 -0.0719 + 3185TIP3 H164947 3.988 10.958 9.493 -0.3867 1.0820 -0.8354 + 3185TIP3 H264948 3.889 10.952 9.378 -1.5309 0.1692 0.1632 + 3186TIP3 OH264949 3.627 11.675 8.676 0.3321 -0.8665 -0.4288 + 3186TIP3 H164950 3.682 11.610 8.631 0.8058 0.0301 -1.1718 + 3186TIP3 H264951 3.539 11.660 8.642 0.2923 -1.6462 0.0055 + 3187TIP3 OH264952 3.906 10.073 13.070 0.7611 -0.0839 -0.5888 + 3187TIP3 H164953 3.868 10.121 12.996 0.0613 0.4112 0.0721 + 3187TIP3 H264954 3.839 10.009 13.094 0.9967 -0.2581 -0.3947 + 3188TIP3 OH264955 6.341 3.216 14.106 -0.2196 0.2259 0.1843 + 3188TIP3 H164956 6.378 3.175 14.028 -0.2109 -0.2225 0.4177 + 3188TIP3 H264957 6.253 3.243 14.080 0.5099 1.9842 -0.6015 + 3189TIP3 OH264958 7.824 11.084 13.109 0.5561 0.4114 -0.4594 + 3189TIP3 H164959 7.872 11.010 13.146 0.7020 -1.3423 -3.7869 + 3189TIP3 H264960 7.892 11.147 13.084 0.5186 1.1594 1.1941 + 3190TIP3 OH264961 4.097 4.938 11.699 -0.1209 0.3998 -0.1804 + 3190TIP3 H164962 4.013 4.958 11.658 0.7233 2.7729 -0.9293 + 3190TIP3 H264963 4.158 4.999 11.659 1.6111 -0.0666 1.5983 + 3191TIP3 OH264964 9.802 8.532 14.672 -0.4063 -0.0648 0.1145 + 3191TIP3 H164965 9.751 8.499 14.746 -0.0318 -0.6456 0.1238 + 3191TIP3 H264966 9.749 8.512 14.595 0.8374 -3.0169 -0.1417 + 3192TIP3 OH264967 11.499 1.362 11.638 0.2141 0.7001 -0.5388 + 3192TIP3 H164968 11.588 1.372 11.671 0.7383 -1.0448 -1.3395 + 3192TIP3 H264969 11.504 1.290 11.575 -1.4606 1.6034 -1.7739 + 3193TIP3 OH264970 5.528 5.267 12.741 0.6092 -0.1587 0.0556 + 3193TIP3 H164971 5.449 5.288 12.790 0.2608 -0.5553 -0.3296 + 3193TIP3 H264972 5.528 5.327 12.667 -0.9397 -2.1082 -1.6349 + 3194TIP3 OH264973 3.252 11.061 13.853 -0.1234 0.2371 0.0208 + 3194TIP3 H164974 3.205 11.134 13.894 -0.4935 0.0352 -0.0301 + 3194TIP3 H264975 3.314 11.103 13.793 -0.1090 0.5157 0.2268 + 3195TIP3 OH264976 8.649 6.306 11.412 -0.3964 -0.0803 0.0352 + 3195TIP3 H164977 8.668 6.212 11.413 2.3984 0.3959 -0.1171 + 3195TIP3 H264978 8.722 6.345 11.365 -1.4949 2.2029 0.0791 + 3196TIP3 OH264979 7.900 0.213 10.462 0.5457 0.2842 0.2405 + 3196TIP3 H164980 7.891 0.179 10.551 -0.8967 2.6724 1.0695 + 3196TIP3 H264981 7.828 0.274 10.451 0.0261 -0.6907 -2.9931 + 3197TIP3 OH264982 5.365 0.260 16.049 0.3830 0.0578 -0.3537 + 3197TIP3 H164983 5.447 0.288 16.008 1.1511 0.0226 1.0976 + 3197TIP3 H264984 5.385 0.174 16.086 0.0537 0.5377 0.9944 + 3198TIP3 OH264985 3.781 6.082 11.933 -0.0441 0.5323 0.0101 + 3198TIP3 H164986 3.842 6.019 11.895 0.3760 0.6158 0.5345 + 3198TIP3 H264987 3.835 6.160 11.951 0.0722 0.0408 1.9677 + 3199TIP3 OH264988 8.598 9.230 15.192 0.6958 0.0968 -0.1860 + 3199TIP3 H164989 8.659 9.286 15.241 0.1635 0.4993 0.0240 + 3199TIP3 H264990 8.569 9.284 15.119 -1.4790 0.9414 1.1811 + 3200TIP3 OH264991 -0.030 7.416 8.398 -0.6078 0.7694 0.1754 + 3200TIP3 H164992 -0.007 7.405 8.491 -1.9571 -0.1252 0.4208 + 3200TIP3 H264993 0.055 7.414 8.353 -0.0745 -1.4763 1.1350 + 3201TIP3 OH264994 1.470 2.249 12.309 -0.0849 -0.4445 0.3333 + 3201TIP3 H164995 1.562 2.237 12.286 -0.5387 -1.4921 -1.0472 + 3201TIP3 H264996 1.423 2.233 12.228 -1.3463 3.3853 0.1117 + 3202TIP3 OH264997 3.309 11.191 9.414 0.7549 -0.1824 0.1568 + 3202TIP3 H164998 3.250 11.256 9.451 1.2437 0.7175 -0.6147 + 3202TIP3 H264999 3.394 11.233 9.412 0.9111 -0.5118 -1.1789 + 3203TIP3 OH265000 10.915 0.872 15.275 0.4928 0.0121 -0.5485 + 3203TIP3 H165001 11.000 0.841 15.246 0.5436 1.2220 -1.7876 + 3203TIP3 H265002 10.897 0.823 15.356 1.4693 -1.6687 -1.3061 + 3204TIP3 OH265003 1.903 7.331 14.464 0.2477 -0.6608 0.5590 + 3204TIP3 H165004 1.873 7.343 14.554 -2.2813 1.8519 -0.5002 + 3204TIP3 H265005 1.864 7.248 14.436 0.9358 -1.3839 1.6492 + 3205TIP3 OH265006 0.017 3.257 10.986 0.1414 0.0100 0.0959 + 3205TIP3 H165007 -0.021 3.192 10.927 0.0667 -1.3430 1.5715 + 3205TIP3 H265008 0.025 3.335 10.932 -1.1090 -0.7830 -1.3519 + 3206TIP3 OH265009 1.274 8.572 13.976 -0.3397 0.4416 0.5857 + 3206TIP3 H165010 1.307 8.587 13.888 -3.5721 1.9160 -0.5545 + 3206TIP3 H265011 1.312 8.642 14.029 -0.2835 1.0393 -0.2405 + 3207TIP3 OH265012 8.245 0.154 14.512 -0.2556 0.4595 -0.0754 + 3207TIP3 H165013 8.317 0.130 14.570 0.5298 0.9717 -0.8226 + 3207TIP3 H265014 8.222 0.244 14.537 -0.5702 0.3345 0.0923 + 3208TIP3 OH265015 3.692 0.350 8.150 -0.0764 -0.1514 0.2918 + 3208TIP3 H165016 3.605 0.319 8.123 0.9230 -1.5582 -1.4665 + 3208TIP3 H265017 3.739 0.364 8.069 1.6171 -0.1275 1.2302 + 3209TIP3 OH265018 4.618 0.254 15.383 -0.1638 0.0373 0.2380 + 3209TIP3 H165019 4.673 0.206 15.445 0.8698 1.2407 0.2965 + 3209TIP3 H265020 4.676 0.321 15.347 -1.4332 0.9505 -0.1782 + 3210TIP3 OH265021 1.525 9.879 13.473 -0.0240 0.4895 0.0632 + 3210TIP3 H165022 1.534 9.951 13.410 2.4082 0.5110 0.3348 + 3210TIP3 H265023 1.470 9.915 13.542 2.0079 2.5654 0.7277 + 3211TIP3 OH265024 2.648 3.391 11.925 -0.3931 0.1866 -0.0705 + 3211TIP3 H165025 2.699 3.429 11.854 0.7353 0.1097 0.6839 + 3211TIP3 H265026 2.614 3.309 11.889 2.1148 -1.0448 0.1984 + 3212TIP3 OH265027 1.880 4.994 12.155 0.5121 0.0946 0.4254 + 3212TIP3 H165028 1.856 5.052 12.083 0.2681 -0.1923 0.2731 + 3212TIP3 H265029 1.882 5.051 12.232 -1.3098 0.0191 0.5591 + 3213TIP3 OH265030 5.812 2.476 12.963 -0.0429 -0.2562 -0.5902 + 3213TIP3 H165031 5.867 2.537 13.012 1.0363 -2.2102 0.7703 + 3213TIP3 H265032 5.722 2.507 12.978 0.5196 1.8402 -1.2315 + 3214TIP3 OH265033 8.249 9.996 9.743 -0.1328 0.3114 0.0174 + 3214TIP3 H165034 8.188 9.961 9.677 0.5031 -0.4019 -0.2041 + 3214TIP3 H265035 8.335 9.986 9.703 0.2067 0.4924 0.6963 + 3215TIP3 OH265036 0.600 1.691 9.767 0.2318 0.3398 0.5558 + 3215TIP3 H165037 0.521 1.746 9.770 0.0701 0.1806 -0.5367 + 3215TIP3 H265038 0.596 1.640 9.848 -0.9003 0.1756 0.4138 + 3216TIP3 OH265039 4.533 10.193 14.878 -0.4073 -0.1497 -1.4452 + 3216TIP3 H165040 4.519 10.178 14.784 0.1254 1.0193 -1.7310 + 3216TIP3 H265041 4.626 10.215 14.885 -0.0070 -1.9922 -0.3855 + 3217TIP3 OH265042 6.579 3.690 13.219 -0.1959 0.1073 0.1003 + 3217TIP3 H165043 6.541 3.634 13.151 -1.2456 0.3342 0.4736 + 3217TIP3 H265044 6.670 3.703 13.193 0.3143 -2.4002 0.3790 + 3218TIP3 OH265045 5.619 10.701 13.723 0.0785 0.2514 0.0997 + 3218TIP3 H165046 5.556 10.705 13.651 0.7574 2.9834 -0.4317 + 3218TIP3 H265047 5.704 10.691 13.680 0.5244 2.2335 0.4273 + 3219TIP3 OH265048 3.396 3.108 10.982 -0.0800 -0.0872 0.6086 + 3219TIP3 H165049 3.490 3.122 10.973 0.2701 -2.0925 0.8510 + 3219TIP3 H265050 3.361 3.118 10.894 0.4377 0.0193 0.4139 + 3220TIP3 OH265051 2.063 3.588 13.887 0.1422 0.2608 0.0753 + 3220TIP3 H165052 2.153 3.562 13.867 0.8846 2.1934 0.6764 + 3220TIP3 H265053 2.021 3.507 13.916 1.4365 -0.8503 -0.9878 + 3221TIP3 OH265054 0.410 8.089 14.657 -0.2834 0.5409 -0.0287 + 3221TIP3 H165055 0.477 8.116 14.720 2.3185 0.1441 -2.3980 + 3221TIP3 H265056 0.436 8.132 14.575 -3.6628 1.3005 -0.8691 + 3222TIP3 OH265057 6.241 5.865 8.661 -0.2359 -0.2410 -0.6905 + 3222TIP3 H165058 6.235 5.779 8.620 0.5267 -0.0055 -1.3437 + 3222TIP3 H265059 6.335 5.878 8.675 -0.1314 1.2478 -2.3548 + 3223TIP3 OH265060 2.737 6.468 12.864 0.6879 0.0459 0.2012 + 3223TIP3 H165061 2.658 6.414 12.865 0.1993 0.6783 -1.5774 + 3223TIP3 H265062 2.760 6.475 12.772 1.8326 1.3126 0.5601 + 3224TIP3 OH265063 4.485 11.241 12.569 0.0074 -0.3575 -0.9337 + 3224TIP3 H165064 4.557 11.193 12.610 -1.3869 -1.5842 0.1907 + 3224TIP3 H265065 4.474 11.319 12.623 0.9599 0.2491 -1.5740 + 3225TIP3 OH265066 11.498 1.152 11.400 -0.4487 0.0595 -0.2983 + 3225TIP3 H165067 11.484 1.060 11.376 -0.9174 0.1252 -0.2922 + 3225TIP3 H265068 11.547 1.188 11.326 1.8874 -0.7669 0.7572 + 3226TIP3 OH265069 9.010 6.263 11.462 0.0210 0.1701 -0.0084 + 3226TIP3 H165070 9.037 6.207 11.535 -0.2339 0.4360 0.2951 + 3226TIP3 H265071 8.971 6.203 11.398 0.7069 -0.1270 -0.1493 + 3227TIP3 OH265072 9.700 4.639 11.090 -0.2359 0.3451 -0.8419 + 3227TIP3 H165073 9.654 4.722 11.098 -0.5326 0.1685 -0.7309 + 3227TIP3 H265074 9.753 4.649 11.010 -0.5054 0.5282 -0.9992 + 3228TIP3 OH265075 2.672 6.356 14.293 0.6296 -0.8730 -0.6704 + 3228TIP3 H165076 2.585 6.321 14.272 0.6252 -0.5230 -1.2733 + 3228TIP3 H265077 2.727 6.327 14.221 1.4151 -2.4618 0.5004 + 3229TIP3 OH265078 8.126 3.591 14.460 -0.7758 0.1171 0.3023 + 3229TIP3 H165079 8.204 3.642 14.437 -0.5786 -0.1875 0.2919 + 3229TIP3 H265080 8.065 3.609 14.389 0.1109 -1.4238 -0.9148 + 3230TIP3 OH265081 4.388 5.468 10.696 0.0190 -0.2660 -0.8731 + 3230TIP3 H165082 4.460 5.530 10.711 0.5221 -0.9317 -0.4859 + 3230TIP3 H265083 4.351 5.495 10.612 0.7654 0.0401 -1.1130 + 3231TIP3 OH265084 6.336 0.868 9.902 -0.5266 -0.0922 0.2384 + 3231TIP3 H165085 6.258 0.892 9.953 -0.3558 -0.7411 0.8270 + 3231TIP3 H265086 6.409 0.910 9.948 -0.7131 2.6064 -1.7023 + 3232TIP3 OH265087 0.713 10.395 9.824 0.3782 -0.1648 0.0536 + 3232TIP3 H165088 0.733 10.313 9.780 -0.8682 -0.1388 -0.6303 + 3232TIP3 H265089 0.784 10.454 9.799 1.2454 -1.0023 0.4949 + 3233TIP3 OH265090 1.261 5.791 13.585 -0.0780 -0.3010 0.2867 + 3233TIP3 H165091 1.177 5.747 13.591 -0.1759 -0.0372 0.9390 + 3233TIP3 H265092 1.240 5.879 13.554 -0.3691 0.6449 2.9428 + 3234TIP3 OH265093 3.118 5.168 9.174 -0.1647 -0.1494 0.2385 + 3234TIP3 H165094 3.052 5.115 9.219 0.0610 -0.4305 0.2384 + 3234TIP3 H265095 3.181 5.105 9.140 -0.4631 0.0448 -0.6969 + 3235TIP3 OH265096 5.779 8.708 15.388 0.6566 0.6998 0.3235 + 3235TIP3 H165097 5.777 8.664 15.302 1.2004 1.9580 -0.3653 + 3235TIP3 H265098 5.699 8.679 15.431 0.2740 0.1815 -0.6824 + 3236TIP3 OH265099 6.245 11.320 13.986 0.3221 0.0879 -0.1517 + 3236TIP3 H165100 6.300 11.340 13.911 0.3116 -0.6095 -0.3551 + 3236TIP3 H265101 6.303 11.274 14.047 0.2765 0.4556 0.1719 + 3237TIP3 OH265102 10.121 3.713 8.132 -0.0833 0.3941 -0.0815 + 3237TIP3 H165103 10.183 3.668 8.074 0.8540 0.2104 1.0353 + 3237TIP3 H265104 10.143 3.806 8.122 0.4645 0.3208 0.4000 + 3238TIP3 OH265105 1.514 5.792 11.149 0.8221 -0.4888 0.2223 + 3238TIP3 H165106 1.482 5.872 11.108 1.5462 -1.2711 -2.0402 + 3238TIP3 H265107 1.456 5.778 11.224 -0.1122 1.4392 -0.0939 + 3239TIP3 OH265108 9.524 6.156 9.566 -0.0254 0.0794 -0.4418 + 3239TIP3 H165109 9.595 6.093 9.579 0.7725 0.9845 -0.2391 + 3239TIP3 H265110 9.521 6.206 9.647 0.8897 1.7748 -1.3943 + 3240TIP3 OH265111 5.769 4.977 10.556 0.2090 -0.1466 0.3604 + 3240TIP3 H165112 5.825 5.031 10.501 -0.5851 1.3157 0.9509 + 3240TIP3 H265113 5.797 4.887 10.537 0.1244 0.2985 -2.2379 + 3241TIP3 OH265114 8.299 3.321 7.625 -0.0093 -0.6030 0.5540 + 3241TIP3 H165115 8.323 3.394 7.682 -1.0636 -0.6362 1.0696 + 3241TIP3 H265116 8.382 3.288 7.591 0.4443 1.4631 -0.4797 + 3242TIP3 OH265117 0.149 8.267 10.359 0.1240 0.1982 -0.2781 + 3242TIP3 H165118 0.165 8.225 10.275 -1.9216 2.0812 -1.7408 + 3242TIP3 H265119 0.166 8.198 10.424 -0.7392 -2.1403 -2.3557 + 3243TIP3 OH265120 9.308 0.092 15.885 -0.1551 0.1422 0.3546 + 3243TIP3 H165121 9.340 0.160 15.824 2.0259 -0.4791 0.7258 + 3243TIP3 H265122 9.360 0.015 15.864 -2.5784 -1.4871 -0.0352 + 3244TIP3 OH265123 5.947 11.247 18.155 -0.0452 0.0797 -0.2523 + 3244TIP3 H165124 6.030 11.286 18.183 0.2721 -0.1145 -0.8880 + 3244TIP3 H265125 5.960 11.153 18.163 -1.1175 0.0739 2.1239 + 3245TIP3 OH265126 3.759 5.375 10.756 -0.4998 0.6578 0.0148 + 3245TIP3 H165127 3.785 5.410 10.841 0.0453 0.8204 -0.2182 + 3245TIP3 H265128 3.667 5.401 10.746 -0.7046 0.2376 0.7572 + 3246TIP3 OH265129 10.891 0.034 10.953 -0.6251 -0.4749 0.1419 + 3246TIP3 H165130 10.981 0.006 10.934 -0.4319 -0.2998 0.7765 + 3246TIP3 H265131 10.865 -0.018 11.029 -0.0453 1.4176 1.7163 + 3247TIP3 OH265132 8.202 1.620 11.434 0.3417 -0.1831 0.2842 + 3247TIP3 H165133 8.247 1.700 11.406 -0.4331 0.5558 1.0704 + 3247TIP3 H265134 8.270 1.553 11.435 0.9689 0.4143 -0.5711 + 3248TIP3 OH265135 6.960 6.929 9.475 -0.0399 -0.0713 -0.0265 + 3248TIP3 H165136 6.906 6.928 9.396 1.9132 1.6004 -1.4978 + 3248TIP3 H265137 6.916 6.869 9.536 -2.6828 0.1007 -1.6374 + 3249TIP3 OH265138 11.424 9.299 14.190 -0.5142 -0.1813 -0.4196 + 3249TIP3 H165139 11.411 9.385 14.231 -2.0688 -0.4244 -0.3422 + 3249TIP3 H265140 11.497 9.312 14.130 0.3303 0.7727 0.7571 + 3250TIP3 OH265141 8.258 8.216 8.132 -0.6859 -0.4778 -0.0343 + 3250TIP3 H165142 8.230 8.271 8.059 0.7368 2.2235 1.3297 + 3250TIP3 H265143 8.334 8.168 8.098 -0.9663 -0.4159 -0.7661 + 3251TIP3 OH265144 11.619 2.058 14.940 0.1919 0.2965 0.0186 + 3251TIP3 H165145 11.530 2.025 14.937 -0.6434 1.7997 3.2950 + 3251TIP3 H265146 11.674 1.982 14.923 -1.6978 -1.1155 -0.0297 + 3252TIP3 OH265147 8.661 6.025 8.262 0.0517 0.1850 -0.4967 + 3252TIP3 H165148 8.688 5.973 8.186 -1.1641 -1.0909 -0.0982 + 3252TIP3 H265149 8.743 6.055 8.301 0.7821 -1.1532 -0.9507 + 3253TIP3 OH265150 3.910 4.746 14.950 -0.2472 -0.0374 -0.7204 + 3253TIP3 H165151 3.842 4.683 14.974 -0.7030 0.2560 -1.2163 + 3253TIP3 H265152 3.992 4.700 14.966 -0.5177 -0.0045 0.9696 + 3254TIP3 OH265153 2.371 11.673 7.651 0.5336 -0.0582 -0.8699 + 3254TIP3 H165154 2.356 11.601 7.590 -0.4166 0.0398 -0.7635 + 3254TIP3 H265155 2.351 11.752 7.602 2.2338 0.2164 -1.2005 + 3255TIP3 OH265156 11.103 5.906 12.443 0.6495 -0.0012 -0.0237 + 3255TIP3 H165157 11.024 5.864 12.476 -0.3855 0.6573 -1.5185 + 3255TIP3 H265158 11.104 5.992 12.486 -0.3670 0.6183 -1.1552 + 3256TIP3 OH265159 0.459 4.145 15.544 -0.1457 0.3264 0.2686 + 3256TIP3 H165160 0.464 4.236 15.573 0.0940 0.1955 0.6481 + 3256TIP3 H265161 0.541 4.105 15.574 0.0154 0.1288 -0.4097 + 3257TIP3 OH265162 7.805 11.485 8.214 0.1439 0.4441 -0.2455 + 3257TIP3 H165163 7.803 11.389 8.212 1.4050 0.3505 1.4197 + 3257TIP3 H265164 7.731 11.511 8.159 -0.9915 -1.4959 0.2623 + 3258TIP3 OH265165 1.382 9.575 9.301 0.3252 0.1239 -0.6865 + 3258TIP3 H165166 1.407 9.568 9.209 0.6245 -1.2286 -0.5168 + 3258TIP3 H265167 1.430 9.652 9.333 2.7827 -1.2243 -0.8733 + 3259TIP3 OH265168 2.242 6.161 7.797 0.1325 0.0550 0.7848 + 3259TIP3 H165169 2.162 6.205 7.825 -0.0921 0.1238 0.0522 + 3259TIP3 H265170 2.225 6.068 7.810 -1.3440 -0.2624 -2.3278 + 3260TIP3 OH265171 11.577 3.436 10.802 0.0095 -0.1639 -0.0638 + 3260TIP3 H165172 11.551 3.516 10.848 -2.0518 -1.2878 0.8397 + 3260TIP3 H265173 11.495 3.387 10.791 0.9875 -1.5061 -1.8924 + 3261TIP3 OH265174 9.339 7.398 14.028 0.2712 0.3474 -0.2857 + 3261TIP3 H165175 9.269 7.441 14.076 -0.0737 0.3511 -0.7940 + 3261TIP3 H265176 9.419 7.426 14.073 -0.0635 0.1429 0.4523 + 3262TIP3 OH265177 8.237 1.808 8.118 -0.3740 -0.3090 -0.2272 + 3262TIP3 H165178 8.167 1.744 8.132 -0.7403 -0.1307 -1.1493 + 3262TIP3 H265179 8.318 1.757 8.124 -0.5129 -0.3579 1.7396 + 3263TIP3 OH265180 4.101 8.501 11.074 -0.4814 0.9212 0.2019 + 3263TIP3 H165181 4.061 8.567 11.131 0.6873 0.3898 1.7064 + 3263TIP3 H265182 4.181 8.542 11.043 -0.4732 0.7323 -0.0255 + 3264TIP3 OH265183 4.644 4.864 9.962 0.0483 0.0274 0.1473 + 3264TIP3 H165184 4.596 4.946 9.949 0.2365 -0.0066 -0.8548 + 3264TIP3 H265185 4.659 4.831 9.873 0.4183 -0.8361 0.5216 + 3265TIP3 OH265186 0.487 11.374 13.675 0.3953 0.4859 -0.3372 + 3265TIP3 H165187 0.490 11.462 13.637 0.3046 0.6251 -0.0200 + 3265TIP3 H265188 0.433 11.383 13.753 0.6997 0.2274 -0.0944 + 3266TIP3 OH265189 7.062 9.806 12.631 -0.2232 -0.2095 -0.1364 + 3266TIP3 H165190 7.005 9.729 12.635 -1.2887 0.5719 0.2853 + 3266TIP3 H265191 7.148 9.771 12.608 -0.9537 -1.3761 -1.2333 + 3267TIP3 OH265192 5.117 10.869 9.675 -0.3015 -0.1834 -0.1824 + 3267TIP3 H165193 5.146 10.955 9.705 -1.9785 0.2562 0.2326 + 3267TIP3 H265194 5.188 10.810 9.703 -0.4041 0.6458 2.0850 + 3268TIP3 OH265195 9.787 0.580 13.041 0.3060 -0.2830 0.1366 + 3268TIP3 H165196 9.829 0.641 12.980 1.7950 -2.0265 -0.7073 + 3268TIP3 H265197 9.837 0.589 13.122 0.7477 -0.6151 -0.0960 + 3269TIP3 OH265198 10.338 0.711 10.670 -0.0431 0.1545 0.0596 + 3269TIP3 H165199 10.260 0.688 10.721 0.7321 -0.5717 0.9583 + 3269TIP3 H265200 10.307 0.718 10.580 -1.7589 2.9272 0.7478 + 3270TIP3 OH265201 3.755 6.955 14.612 0.1181 -0.4944 -0.2904 + 3270TIP3 H165202 3.674 6.905 14.620 -0.1190 0.0304 0.7316 + 3270TIP3 H265203 3.817 6.894 14.572 -0.0260 -1.7839 1.3282 + 3271TIP3 OH265204 6.239 0.360 14.140 0.1488 -0.2082 0.1192 + 3271TIP3 H165205 6.231 0.455 14.146 1.3563 0.0516 -1.6526 + 3271TIP3 H265206 6.176 0.334 14.073 -0.4658 -0.7255 0.8780 + 3272TIP3 OH265207 0.380 10.584 9.947 -0.5834 0.3902 -0.1270 + 3272TIP3 H165208 0.358 10.503 9.901 0.0637 0.6048 -0.8420 + 3272TIP3 H265209 0.353 10.568 10.038 0.2322 -0.9214 -0.0836 + 3273TIP3 OH265210 6.905 4.150 11.633 0.1721 -0.1064 0.0947 + 3273TIP3 H165211 6.847 4.116 11.701 1.6014 -0.4089 1.2015 + 3273TIP3 H265212 6.875 4.108 11.552 -1.2445 -0.1042 0.5891 + 3274TIP3 OH265213 0.681 2.808 14.614 -0.1751 0.3974 0.1222 + 3274TIP3 H165214 0.604 2.863 14.627 0.5842 1.3455 0.6937 + 3274TIP3 H265215 0.647 2.718 14.615 -1.4245 0.8289 -0.7729 + 3275TIP3 OH265216 3.450 3.832 14.256 -0.4721 -0.1501 -0.3011 + 3275TIP3 H165217 3.519 3.850 14.319 -0.5619 0.0135 -0.2506 + 3275TIP3 H265218 3.384 3.784 14.307 0.5376 -2.2049 -0.8226 + 3276TIP3 OH265219 9.099 1.890 14.340 -0.0748 0.3708 -1.1095 + 3276TIP3 H165220 9.034 1.821 14.323 -0.9852 0.5371 1.4010 + 3276TIP3 H265221 9.057 1.970 14.310 -0.0074 0.1682 -1.7656 + 3277TIP3 OH265222 6.525 7.451 11.953 0.5802 -0.4187 0.2112 + 3277TIP3 H165223 6.542 7.358 11.970 1.5387 -0.6336 -1.6429 + 3277TIP3 H265224 6.609 7.493 11.966 0.5150 -0.0657 -0.4829 + 3278TIP3 OH265225 4.072 2.313 14.889 0.0729 0.2820 0.0172 + 3278TIP3 H165226 4.029 2.366 14.957 -0.1876 -0.3493 0.3516 + 3278TIP3 H265227 4.089 2.375 14.818 -0.0361 0.8608 0.4877 + 3279TIP3 OH265228 3.016 5.397 9.818 -0.3776 0.5368 -0.1594 + 3279TIP3 H165229 3.040 5.447 9.740 -3.1482 0.9830 -0.8299 + 3279TIP3 H265230 2.961 5.327 9.785 -0.2779 -0.2472 1.2637 + 3280TIP3 OH265231 1.714 6.435 11.690 -0.3377 0.6952 -0.6675 + 3280TIP3 H165232 1.653 6.361 11.699 0.1102 0.1011 -2.1689 + 3280TIP3 H265233 1.794 6.405 11.732 0.2482 -0.2121 -2.3444 + 3281TIP3 OH265234 2.135 8.646 13.730 -0.2264 0.2801 -0.2007 + 3281TIP3 H165235 2.167 8.576 13.787 -1.2340 0.2767 0.3808 + 3281TIP3 H265236 2.111 8.602 13.649 -0.7217 -0.0234 0.1116 + 3282TIP3 OH265237 1.168 11.629 10.892 -0.1118 -0.0874 0.0786 + 3282TIP3 H165238 1.107 11.701 10.906 0.6418 1.0994 -2.2850 + 3282TIP3 H265239 1.113 11.558 10.857 -0.6943 -0.4197 1.5581 + 3283TIP3 OH265240 7.912 1.506 14.650 0.1039 0.3163 -0.3786 + 3283TIP3 H165241 7.855 1.569 14.606 1.7524 2.3250 0.2341 + 3283TIP3 H265242 7.977 1.483 14.584 -0.4390 -0.7536 -0.5727 + 3284TIP3 OH265243 4.747 0.215 13.166 0.2504 -0.0058 0.0085 + 3284TIP3 H165244 4.823 0.159 13.151 -1.1434 -1.4555 -2.3539 + 3284TIP3 H265245 4.746 0.274 13.090 0.4719 1.8330 1.3704 + 3285TIP3 OH265246 5.451 0.454 8.942 -0.1068 -0.0838 -0.0607 + 3285TIP3 H165247 5.474 0.545 8.959 -1.4339 0.4339 -0.8781 + 3285TIP3 H265248 5.476 0.408 9.022 1.0049 0.9000 0.1924 + 3286TIP3 OH265249 5.516 7.721 12.360 -0.4293 0.2264 0.1545 + 3286TIP3 H165250 5.504 7.684 12.448 0.6232 -0.7217 -0.0798 + 3286TIP3 H265251 5.427 7.737 12.328 -1.0223 -2.7904 -0.0073 + 3287TIP3 OH265252 3.241 1.570 12.522 0.1515 0.0482 -0.2307 + 3287TIP3 H165253 3.271 1.525 12.601 0.4264 0.3852 -0.1400 + 3287TIP3 H265254 3.319 1.615 12.489 0.0257 -0.0482 -0.6652 + 3288TIP3 OH265255 8.461 5.079 11.517 0.1522 0.5496 0.2963 + 3288TIP3 H165256 8.478 5.044 11.605 1.6026 0.0738 -0.1525 + 3288TIP3 H265257 8.472 5.004 11.459 -1.1251 0.7938 -0.2783 + 3289TIP3 OH265258 2.546 3.634 13.698 0.3042 0.5702 1.1483 + 3289TIP3 H165259 2.524 3.727 13.697 0.8549 0.7277 -1.2727 + 3289TIP3 H265260 2.466 3.590 13.726 -1.4550 1.4946 -2.0315 + 3290TIP3 OH265261 7.697 0.504 8.928 0.1489 -0.0096 -0.1452 + 3290TIP3 H165262 7.780 0.516 8.881 0.8713 1.8411 1.4555 + 3290TIP3 H265263 7.638 0.569 8.890 0.5945 1.1729 1.0861 + 3291TIP3 OH265264 3.132 1.195 12.546 0.3507 -0.3331 -0.6296 + 3291TIP3 H165265 3.147 1.129 12.614 0.9292 -0.5583 -0.9727 + 3291TIP3 H265266 3.088 1.267 12.592 0.8288 -0.4429 0.0066 + 3292TIP3 OH265267 10.191 1.547 9.618 -0.3948 0.0048 0.5694 + 3292TIP3 H165268 10.251 1.498 9.675 0.7649 -0.3701 -0.9215 + 3292TIP3 H265269 10.236 1.552 9.534 -0.4922 3.5387 0.5778 + 3293TIP3 OH265270 5.791 3.309 14.240 0.4340 0.3641 0.0316 + 3293TIP3 H165271 5.814 3.351 14.158 -3.2073 0.6909 -1.0143 + 3293TIP3 H265272 5.734 3.236 14.215 -2.4017 1.6169 2.1816 + 3294TIP3 OH265273 6.787 10.095 10.358 -0.2288 0.3745 -0.2146 + 3294TIP3 H165274 6.824 10.037 10.425 -1.6977 -0.7203 -0.3102 + 3294TIP3 H265275 6.699 10.061 10.343 -0.5055 1.6025 -1.5371 + 3295TIP3 OH265276 7.277 1.259 15.579 -0.2787 0.6815 0.1064 + 3295TIP3 H165277 7.345 1.235 15.642 -1.4986 -0.9249 0.8927 + 3295TIP3 H265278 7.274 1.185 15.518 -2.5807 -0.2110 1.2135 + 3296TIP3 OH265279 9.777 4.154 12.442 0.2097 0.5708 0.6085 + 3296TIP3 H165280 9.756 4.080 12.386 0.3189 -0.2431 1.6068 + 3296TIP3 H265281 9.796 4.226 12.382 -0.7896 0.0455 -0.3712 + 3297TIP3 OH265282 6.227 0.465 11.276 0.0185 -0.2938 0.4087 + 3297TIP3 H165283 6.280 0.388 11.292 -1.8046 -1.8173 -0.4921 + 3297TIP3 H265284 6.275 0.514 11.209 0.6885 -1.2037 0.2043 + 3298TIP3 OH265285 8.190 0.368 9.028 0.2898 -0.1874 0.2430 + 3298TIP3 H165286 8.213 0.282 9.064 1.2221 -0.6872 -1.4199 + 3298TIP3 H265287 8.097 0.361 9.008 0.7430 -1.6396 -1.7964 + 3299TIP3 OH265288 6.898 9.798 14.954 -0.8896 -0.7593 1.1270 + 3299TIP3 H165289 6.916 9.883 14.916 -1.8919 -1.2462 -0.5467 + 3299TIP3 H265290 6.909 9.736 14.882 -1.7580 -1.8623 1.9002 + 3300TIP3 OH265291 4.408 1.074 13.780 -0.0899 0.2909 -0.2119 + 3300TIP3 H165292 4.411 1.068 13.685 1.2357 0.1052 -0.1686 + 3300TIP3 H265293 4.340 1.012 13.806 -0.0460 -0.0887 -0.9962 + 3301TIP3 OH265294 3.984 0.453 10.630 0.2950 -0.0518 -0.1792 + 3301TIP3 H165295 4.052 0.499 10.679 -0.5204 -0.1960 1.1486 + 3301TIP3 H265296 3.904 0.502 10.647 -0.1946 -0.6985 -0.5419 + 3302TIP3 OH265297 4.140 1.926 10.311 0.0750 0.0116 1.0961 + 3302TIP3 H165298 4.214 1.925 10.250 -0.2189 -0.7421 0.7294 + 3302TIP3 H265299 4.167 1.868 10.382 -0.6193 -1.2812 0.3572 + 3303TIP3 OH265300 2.648 8.031 9.020 -0.1401 0.4831 0.1389 + 3303TIP3 H165301 2.653 8.125 9.002 -0.2330 0.3517 -0.5678 + 3303TIP3 H265302 2.718 7.993 8.967 -1.7929 -0.1570 -1.6492 + 3304TIP3 OH265303 3.258 6.428 8.963 0.0209 -0.6292 0.2758 + 3304TIP3 H165304 3.241 6.504 9.019 -0.9815 -0.8801 0.3351 + 3304TIP3 H265305 3.349 6.439 8.935 0.1928 0.0844 1.0561 + 3305TIP3 OH265306 1.616 2.221 13.617 0.1605 0.7100 -0.1430 + 3305TIP3 H165307 1.663 2.304 13.622 -0.2861 1.0470 -1.2489 + 3305TIP3 H265308 1.523 2.246 13.613 -0.2203 0.0436 2.5035 + 3306TIP3 OH265309 11.366 7.004 13.362 0.2582 0.0325 0.0428 + 3306TIP3 H165310 11.426 7.075 13.382 -0.7535 0.8152 0.3740 + 3306TIP3 H265311 11.328 6.980 13.446 -0.1170 -0.2401 -0.2005 + 3307TIP3 OH265312 4.692 3.466 14.940 -0.1548 -0.0321 -0.3973 + 3307TIP3 H165313 4.728 3.492 15.025 -0.4647 -0.2874 -0.1851 + 3307TIP3 H265314 4.691 3.370 14.943 -2.5064 -0.0624 0.3342 + 3308TIP3 OH265315 2.852 11.040 10.494 -0.3886 0.1726 0.2262 + 3308TIP3 H165316 2.946 11.027 10.481 -0.3998 0.3926 -0.1026 + 3308TIP3 H265317 2.822 10.959 10.536 0.2514 0.7995 1.9470 + 3309TIP3 OH265318 4.298 10.522 13.664 -0.3100 -0.0339 0.0902 + 3309TIP3 H165319 4.392 10.532 13.675 -0.4631 0.4976 0.9803 + 3309TIP3 H265320 4.288 10.434 13.627 0.4170 -0.9315 1.9282 + 3310TIP3 OH265321 2.070 6.120 14.863 0.4356 0.1525 0.0085 + 3310TIP3 H165322 2.097 6.135 14.954 0.3632 -1.0180 0.2485 + 3310TIP3 H265323 2.001 6.183 14.847 0.1951 0.1269 0.8994 + 3311TIP3 OH265324 1.033 1.813 12.035 -0.3093 0.0972 0.4392 + 3311TIP3 H165325 1.058 1.827 11.944 0.5554 -0.7247 0.5374 + 3311TIP3 H265326 0.938 1.798 12.031 -0.2262 -0.2916 -0.3725 + 3312TIP3 OH265327 9.551 9.877 11.752 0.3780 0.8753 0.2352 + 3312TIP3 H165328 9.619 9.944 11.750 0.2264 1.0315 0.3261 + 3312TIP3 H265329 9.587 9.805 11.700 0.2305 1.3215 -0.5012 + 3313TIP3 OH265330 2.665 9.196 21.184 -0.3233 -0.3211 -0.5497 + 3313TIP3 H165331 2.698 9.111 21.154 1.0432 -0.4015 1.0314 + 3313TIP3 H265332 2.570 9.185 21.186 -0.3452 -0.9985 -2.6345 + 3314TIP3 OH265333 11.133 0.700 12.531 0.8386 0.4608 0.4074 + 3314TIP3 H165334 11.123 0.787 12.492 -0.6131 0.3853 0.5564 + 3314TIP3 H265335 11.149 0.643 12.456 0.0268 0.6066 0.1103 + 3315TIP3 OH265336 8.117 1.493 7.597 0.3351 0.2674 1.0420 + 3315TIP3 H165337 8.157 1.407 7.610 0.4457 0.3720 1.3906 + 3315TIP3 H265338 8.038 1.474 7.546 2.2854 0.3482 -2.3316 + 3316TIP3 OH265339 0.848 6.738 9.054 -0.1055 0.1576 -0.7390 + 3316TIP3 H165340 0.788 6.759 9.125 0.3829 -0.2061 -0.2152 + 3316TIP3 H265341 0.935 6.749 9.091 0.2154 -2.8446 -0.3652 + 3317TIP3 OH265342 2.692 11.223 8.950 0.1151 0.0543 -0.1626 + 3317TIP3 H165343 2.694 11.296 8.888 3.6995 0.4235 0.1813 + 3317TIP3 H265344 2.713 11.146 8.897 -0.0751 -0.1507 0.0571 + 3318TIP3 OH265345 2.372 8.600 8.500 -0.2849 0.0417 0.1420 + 3318TIP3 H165346 2.310 8.662 8.538 1.7927 3.5233 -1.6851 + 3318TIP3 H265347 2.447 8.599 8.560 0.3898 0.6485 -0.6715 + 3319TIP3 OH265348 5.198 1.419 10.806 -0.0336 -0.1940 -0.5507 + 3319TIP3 H165349 5.197 1.452 10.896 -0.7284 -2.6316 0.4057 + 3319TIP3 H265350 5.212 1.497 10.752 -0.4445 1.4542 1.6010 + 3320TIP3 OH265351 0.436 3.830 8.190 0.1724 -0.7577 -0.0531 + 3320TIP3 H165352 0.531 3.831 8.202 0.3559 1.4303 -1.2051 + 3320TIP3 H265353 0.404 3.902 8.245 -0.2627 1.3842 -2.8845 + 3321TIP3 OH265354 3.648 2.699 13.319 0.0369 -0.1693 0.1353 + 3321TIP3 H165355 3.730 2.658 13.348 0.6114 1.0355 0.2726 + 3321TIP3 H265356 3.581 2.632 13.333 1.0834 -1.3824 -0.5453 + 3322TIP3 OH265357 7.618 5.861 9.710 -0.2905 0.7751 -0.5302 + 3322TIP3 H165358 7.539 5.809 9.724 0.5225 -1.0668 -2.2406 + 3322TIP3 H265359 7.589 5.952 9.715 -1.9473 0.2118 1.6928 + 3323TIP3 OH265360 2.865 10.006 8.699 -0.0598 0.3626 -0.1546 + 3323TIP3 H165361 2.901 9.919 8.714 0.9563 0.7194 -0.4314 + 3323TIP3 H265362 2.842 10.038 8.786 -0.5768 -0.2325 -0.0646 + 3324TIP3 OH265363 9.036 2.040 16.416 0.7912 -0.2033 -0.1118 + 3324TIP3 H165364 9.060 2.036 16.323 -0.1358 1.0820 -0.4356 + 3324TIP3 H265365 9.119 2.029 16.463 1.3702 -0.1821 -1.1035 + 3325TIP3 OH265366 6.873 6.524 9.917 -0.0786 -0.0840 -0.8264 + 3325TIP3 H165367 6.921 6.515 9.835 -1.0057 1.3633 -1.5661 + 3325TIP3 H265368 6.783 6.499 9.895 -0.1730 -0.4725 -0.0406 + 3326TIP3 OH265369 3.715 0.871 11.200 0.3395 -0.4925 -0.0991 + 3326TIP3 H165370 3.810 0.870 11.184 0.4858 -1.7850 0.6583 + 3326TIP3 H265371 3.680 0.932 11.135 1.7123 0.1686 -0.2560 + 3327TIP3 OH265372 1.657 9.783 9.058 0.2876 0.3598 -0.6092 + 3327TIP3 H165373 1.677 9.849 9.124 -1.5178 -1.1518 1.6087 + 3327TIP3 H265374 1.712 9.708 9.081 -1.6899 -0.8549 0.4634 + 3328TIP3 OH265375 10.907 7.589 11.232 -0.0326 0.0040 0.0718 + 3328TIP3 H165376 10.938 7.518 11.288 -0.0012 -0.0973 -0.0730 + 3328TIP3 H265377 10.915 7.668 11.286 1.1851 0.0947 -0.2158 + 3329TIP3 OH265378 8.023 3.909 13.332 0.7336 -0.1436 0.1989 + 3329TIP3 H165379 8.034 3.814 13.345 -0.2251 -0.0747 1.6784 + 3329TIP3 H265380 8.064 3.949 13.409 1.9416 0.7198 -0.8534 + 3330TIP3 OH265381 10.666 10.963 12.443 -0.4360 -0.0961 -0.2322 + 3330TIP3 H165382 10.644 11.019 12.518 0.0630 -1.2578 0.8245 + 3330TIP3 H265383 10.589 10.968 12.387 -1.4867 -0.3991 1.1214 + 3331TIP3 OH265384 8.109 1.481 10.698 -0.1275 -0.5100 -0.3307 + 3331TIP3 H165385 8.193 1.500 10.741 -0.2744 -0.1896 -0.1895 + 3331TIP3 H265386 8.133 1.427 10.623 0.4648 1.4854 -1.6465 + 3332TIP3 OH265387 10.905 8.958 11.802 -0.1023 0.6468 0.1173 + 3332TIP3 H165388 10.947 8.872 11.798 0.5430 0.8731 1.5272 + 3332TIP3 H265389 10.839 8.956 11.732 -1.3387 -1.6533 1.2304 + 3333TIP3 OH265390 9.733 4.371 11.148 -0.3585 0.1270 0.0648 + 3333TIP3 H165391 9.808 4.343 11.097 -1.1445 -1.0126 -0.5164 + 3333TIP3 H265392 9.736 4.467 11.145 2.0937 0.1826 1.6392 + 3334TIP3 OH265393 5.740 5.190 12.250 -0.0839 0.0640 0.0951 + 3334TIP3 H165394 5.777 5.109 12.215 0.5938 -0.0875 1.1162 + 3334TIP3 H265395 5.789 5.260 12.207 -0.5558 -0.0567 -0.6640 + 3335TIP3 OH265396 7.124 9.367 12.647 0.3138 -0.8336 -0.9308 + 3335TIP3 H165397 7.081 9.285 12.669 -1.0097 0.0912 0.0873 + 3335TIP3 H265398 7.053 9.428 12.631 1.2269 0.6764 0.4604 + 3336TIP3 OH265399 4.504 9.703 8.990 0.0982 0.3337 -0.0856 + 3336TIP3 H165400 4.439 9.750 8.939 -0.4780 -1.1954 -0.7912 + 3336TIP3 H265401 4.570 9.676 8.927 -0.3839 -1.1672 0.0267 + 3337TIP3 OH265402 3.960 9.229 10.617 -0.0491 -0.0667 0.3933 + 3337TIP3 H165403 4.041 9.230 10.567 0.6509 -1.9173 1.3713 + 3337TIP3 H265404 3.944 9.321 10.640 0.4719 0.6130 -1.7684 + 3338TIP3 OH265405 9.925 1.098 15.568 -0.0126 0.1215 0.4921 + 3338TIP3 H165406 9.837 1.059 15.566 -0.0644 0.1578 -2.9617 + 3338TIP3 H265407 9.985 1.024 15.563 0.0163 0.2183 -0.9194 + 3339TIP3 OH265408 7.735 8.820 15.135 0.3988 -0.2107 -0.7201 + 3339TIP3 H165409 7.732 8.730 15.166 -0.7564 0.0130 -0.1292 + 3339TIP3 H265410 7.678 8.868 15.195 1.0815 0.9446 -0.9567 + 3340TIP3 OH265411 0.455 1.472 8.717 0.0562 -0.5735 -0.2114 + 3340TIP3 H165412 0.503 1.509 8.791 -0.3402 -1.1883 0.3678 + 3340TIP3 H265413 0.435 1.382 8.744 -2.1537 -0.0901 -0.0718 + 3341TIP3 OH265414 1.246 11.021 14.666 -0.4965 -0.7268 -0.1199 + 3341TIP3 H165415 1.197 10.941 14.684 0.3617 -1.1884 0.2152 + 3341TIP3 H265416 1.211 11.086 14.727 -0.7379 -1.0250 0.0569 + 3342TIP3 OH265417 11.195 4.961 7.950 -0.9507 0.0629 -0.2854 + 3342TIP3 H165418 11.186 5.042 7.901 -1.9988 -0.6362 -1.3069 + 3342TIP3 H265419 11.246 4.904 7.893 2.8466 1.0191 1.7951 + 3343TIP3 OH265420 6.882 2.244 14.908 -0.1701 -0.1279 0.1611 + 3343TIP3 H165421 6.941 2.319 14.897 0.0226 -0.4757 -1.3653 + 3343TIP3 H265422 6.935 2.179 14.954 0.8339 -0.5771 -1.5154 + 3344TIP3 OH265423 4.116 9.688 12.183 0.1879 0.0127 -0.0294 + 3344TIP3 H165424 4.062 9.685 12.262 -1.6929 -0.7115 -1.2751 + 3344TIP3 H265425 4.066 9.638 12.118 1.6745 0.5920 -1.6886 + 3345TIP3 OH265426 1.298 8.695 14.616 -0.2555 -0.3825 -1.4959 + 3345TIP3 H165427 1.298 8.768 14.677 0.5620 -2.4073 1.1056 + 3345TIP3 H265428 1.359 8.721 14.547 0.3935 1.1762 -0.3892 + 3346TIP3 OH265429 1.751 2.186 15.460 -0.0476 0.2771 0.4195 + 3346TIP3 H165430 1.804 2.229 15.393 -0.6555 -0.1316 -0.3454 + 3346TIP3 H265431 1.789 2.099 15.469 -0.1049 0.2547 0.4463 + 3347TIP3 OH265432 6.194 8.430 14.224 0.2108 0.3877 -0.4774 + 3347TIP3 H165433 6.159 8.375 14.154 0.0560 1.7213 -1.4998 + 3347TIP3 H265434 6.119 8.483 14.253 0.8002 1.5762 -1.0354 + 3348TIP3 OH265435 6.436 2.167 13.032 -0.1534 0.3708 0.2941 + 3348TIP3 H165436 6.392 2.082 13.037 -1.3055 0.8590 -0.9384 + 3348TIP3 H265437 6.368 2.227 13.001 0.6288 1.7619 1.1756 + 3349TIP3 OH265438 7.120 4.582 10.662 -0.0970 -0.4794 0.5873 + 3349TIP3 H165439 7.181 4.657 10.659 -0.5118 -0.1528 -1.7797 + 3349TIP3 H265440 7.174 4.507 10.638 0.1130 -0.8366 2.0637 + 3350TIP3 OH265441 0.385 5.497 11.902 -0.1638 0.0873 1.0375 + 3350TIP3 H165442 0.412 5.553 11.829 -0.8928 0.5955 1.1526 + 3350TIP3 H265443 0.295 5.472 11.881 0.0092 -0.7022 1.1998 + 3351TIP3 OH265444 4.315 11.272 10.010 -0.9417 0.5168 0.2486 + 3351TIP3 H165445 4.303 11.298 10.102 -0.7552 -0.5241 0.5773 + 3351TIP3 H265446 4.397 11.313 9.984 -0.8662 0.6060 0.6197 + 3352TIP3 OH265447 10.902 10.379 12.388 0.4221 0.0844 0.7005 + 3352TIP3 H165448 10.842 10.445 12.424 -1.3988 -0.2580 -1.4985 + 3352TIP3 H265449 10.979 10.429 12.360 -0.7632 1.2672 -0.5758 + 3353TIP3 OH265450 3.939 4.178 14.265 -0.3797 0.2532 -0.0920 + 3353TIP3 H165451 3.854 4.208 14.296 -0.4167 -0.3525 0.4264 + 3353TIP3 H265452 3.954 4.097 14.314 0.5334 0.4019 -0.1171 + 3354TIP3 OH265453 4.310 0.335 9.666 0.4308 -0.2812 0.0506 + 3354TIP3 H165454 4.311 0.427 9.640 -0.9199 -0.6292 -1.4050 + 3354TIP3 H265455 4.347 0.288 9.591 -0.0109 -1.0244 0.2845 + 3355TIP3 OH265456 11.106 1.040 9.830 -0.0572 1.1080 -0.1585 + 3355TIP3 H165457 11.046 1.062 9.759 0.2729 0.6612 -0.5857 + 3355TIP3 H265458 11.193 1.053 9.792 0.1407 -0.1101 -0.1754 + 3356TIP3 OH265459 3.722 5.563 10.166 0.0032 -0.5216 -0.5825 + 3356TIP3 H165460 3.785 5.523 10.106 -0.3190 -0.3017 -1.0805 + 3356TIP3 H265461 3.638 5.553 10.121 0.2168 3.6166 -2.4114 + 3357TIP3 OH265462 0.889 8.435 10.369 -0.4734 0.2174 -0.1944 + 3357TIP3 H165463 0.916 8.522 10.399 1.8732 0.5842 -2.9307 + 3357TIP3 H265464 0.793 8.440 10.366 -0.5882 1.6696 2.3698 + 3358TIP3 OH265465 10.018 6.572 11.239 -0.2348 0.5899 0.0109 + 3358TIP3 H165466 10.060 6.615 11.314 0.0581 -0.9518 0.7627 + 3358TIP3 H265467 10.090 6.539 11.186 -0.4197 -1.3466 0.8795 + 3359TIP3 OH265468 2.181 7.289 14.038 -0.2104 0.3362 -0.3299 + 3359TIP3 H165469 2.233 7.209 14.033 0.8065 0.8247 1.6016 + 3359TIP3 H265470 2.110 7.267 14.099 -1.2671 0.2493 -1.5382 + 3360TIP3 OH265471 4.409 7.873 16.263 0.8334 0.1153 -0.4094 + 3360TIP3 H165472 4.350 7.940 16.298 2.2111 1.0077 0.2723 + 3360TIP3 H265473 4.491 7.885 16.311 0.6766 -3.1116 0.9139 + 3361TIP3 OH265474 5.158 11.389 8.290 -0.0231 -0.2341 0.3590 + 3361TIP3 H165475 5.139 11.475 8.252 -1.6049 -0.5989 0.2760 + 3361TIP3 H265476 5.188 11.336 8.215 -1.0701 -0.3407 0.0036 + 3362TIP3 OH265477 3.872 9.332 11.296 0.1987 -0.4414 0.3486 + 3362TIP3 H165478 3.837 9.419 11.315 -1.0729 -0.4323 -1.7586 + 3362TIP3 H265479 3.851 9.281 11.374 -0.7272 0.6733 0.8662 + 3363TIP3 OH265480 9.709 6.800 15.674 -0.3168 0.2291 0.2903 + 3363TIP3 H165481 9.632 6.824 15.622 -1.3193 -0.3619 1.4553 + 3363TIP3 H265482 9.723 6.875 15.732 0.7513 0.8543 -0.7396 + 3364TIP3 OH265483 8.940 11.478 8.936 -0.9484 0.0399 -0.0373 + 3364TIP3 H165484 9.010 11.521 8.887 -1.6853 1.7024 0.2969 + 3364TIP3 H265485 8.878 11.549 8.957 -1.1604 -0.7734 2.4325 + 3365TIP3 OH265486 4.513 1.340 14.086 0.0641 0.7628 -0.1139 + 3365TIP3 H165487 4.421 1.364 14.074 -0.6855 -2.1606 -1.3944 + 3365TIP3 H265488 4.558 1.381 14.012 -0.6081 0.5691 -0.6438 + 3366TIP3 OH265489 9.383 0.997 10.633 0.4915 -0.0935 0.1102 + 3366TIP3 H165490 9.331 0.920 10.609 -0.3434 0.1776 1.0078 + 3366TIP3 H265491 9.474 0.966 10.633 0.4558 -0.4052 -2.2032 + 3367TIP3 OH265492 7.790 9.074 9.012 -0.1208 0.3386 -0.3338 + 3367TIP3 H165493 7.855 9.128 8.967 0.1329 -0.6079 -1.1575 + 3367TIP3 H265494 7.707 9.120 8.999 0.1343 0.6790 -0.7650 + 3368TIP3 OH265495 2.183 8.033 13.661 0.1178 -0.0589 0.1240 + 3368TIP3 H165496 2.182 8.111 13.717 0.7986 -0.4599 0.7070 + 3368TIP3 H265497 2.173 8.067 13.572 0.4673 0.6976 0.3673 + 3369TIP3 OH265498 1.186 4.717 12.197 -0.6048 -0.0132 -0.1976 + 3369TIP3 H165499 1.219 4.631 12.172 0.2059 -0.1785 1.3259 + 3369TIP3 H265500 1.126 4.700 12.270 1.4438 0.8190 1.8209 + 3370TIP3 OH265501 9.315 6.913 14.645 0.1081 0.0563 -0.2481 + 3370TIP3 H165502 9.303 6.840 14.585 1.9648 -0.9493 0.5329 + 3370TIP3 H265503 9.342 6.986 14.589 0.6080 -0.5286 -0.7767 + 3371TIP3 OH265504 5.711 0.926 13.198 -0.4408 -0.2498 -0.0534 + 3371TIP3 H165505 5.760 0.954 13.121 -0.0185 2.4784 1.0788 + 3371TIP3 H265506 5.646 0.995 13.211 0.9561 0.6255 3.2614 + 3372TIP3 OH265507 4.431 1.510 8.476 0.3132 -0.1683 -0.2919 + 3372TIP3 H165508 4.344 1.480 8.452 1.3713 -0.7198 -4.0249 + 3372TIP3 H265509 4.489 1.437 8.454 2.1110 1.6522 -2.1043 + 3373TIP3 OH265510 7.005 5.473 7.469 -0.3430 0.0061 0.7298 + 3373TIP3 H165511 6.977 5.552 7.422 -0.6428 0.3780 1.5098 + 3373TIP3 H265512 7.095 5.491 7.495 0.6806 -1.1696 -1.7343 + 3374TIP3 OH265513 6.812 6.903 13.456 0.4314 0.0025 -0.2670 + 3374TIP3 H165514 6.866 6.911 13.378 0.3079 1.6734 -0.2045 + 3374TIP3 H265515 6.852 6.963 13.520 0.2723 -1.0009 0.8173 + 3375TIP3 OH265516 1.236 3.980 7.476 -0.0658 0.0460 0.0333 + 3375TIP3 H165517 1.324 3.949 7.451 -0.2319 0.0838 -0.6249 + 3375TIP3 H265518 1.177 3.919 7.432 -0.3667 -0.7650 1.5175 + 3376TIP3 OH265519 2.073 2.171 11.924 0.1242 -0.2851 -0.1453 + 3376TIP3 H165520 2.108 2.224 11.996 -2.0335 0.9052 0.1230 + 3376TIP3 H265521 2.145 2.165 11.862 1.0331 1.4712 0.6502 + 3377TIP3 OH265522 1.013 2.503 9.806 -0.1445 0.1049 -0.0837 + 3377TIP3 H165523 1.048 2.517 9.718 1.5066 0.3619 0.5909 + 3377TIP3 H265524 1.003 2.592 9.841 0.7516 -0.0430 0.5652 + 3378TIP3 OH265525 7.592 1.610 13.047 0.3680 -0.4931 0.0306 + 3378TIP3 H165526 7.644 1.542 13.003 0.7568 0.4824 -1.0789 + 3378TIP3 H265527 7.655 1.653 13.105 1.1504 1.3086 -2.0041 + 3379TIP3 OH265528 2.418 9.780 11.251 0.9534 0.2628 0.8726 + 3379TIP3 H165529 2.359 9.751 11.321 -0.1585 -1.4309 -0.6632 + 3379TIP3 H265530 2.421 9.706 11.190 -1.6510 3.0336 -3.1076 + 3380TIP3 OH265531 7.871 7.941 8.979 -0.1957 -0.8247 -0.5395 + 3380TIP3 H165532 7.928 8.000 9.029 -1.8917 -0.0953 0.6124 + 3380TIP3 H265533 7.803 7.915 9.041 -0.4161 -2.7264 -1.5003 + 3381TIP3 OH265534 3.450 0.727 11.295 0.5434 0.2126 -0.7446 + 3381TIP3 H165535 3.521 0.789 11.276 -1.4652 2.6928 -0.7017 + 3381TIP3 H265536 3.379 0.781 11.328 -0.7066 -2.4107 1.2557 + 3382TIP3 OH265537 0.590 7.100 13.948 -0.1167 0.3187 0.3388 + 3382TIP3 H165538 0.584 7.026 13.888 -1.4151 -0.3855 1.2877 + 3382TIP3 H265539 0.679 7.133 13.937 1.0478 -2.3498 1.0109 + 3383TIP3 OH265540 9.749 1.152 8.651 0.6711 0.0684 0.1794 + 3383TIP3 H165541 9.746 1.079 8.589 -2.7983 0.0368 0.1575 + 3383TIP3 H265542 9.781 1.113 8.733 3.8760 -0.2051 -1.0625 + 3384TIP3 OH265543 1.404 2.275 9.244 0.0969 0.0187 0.1393 + 3384TIP3 H165544 1.348 2.237 9.311 0.8153 -0.3293 0.5598 + 3384TIP3 H265545 1.472 2.322 9.293 -0.6830 1.7592 -0.3630 + 3385TIP3 OH265546 4.686 0.135 11.656 0.1501 0.1883 -0.0405 + 3385TIP3 H165547 4.683 0.187 11.737 -2.3881 -0.0804 0.1357 + 3385TIP3 H265548 4.689 0.044 11.686 0.5246 0.1264 -0.2686 + 3386TIP3 OH265549 10.207 3.107 14.558 0.1398 0.1471 0.0723 + 3386TIP3 H165550 10.115 3.085 14.544 0.4697 -0.7334 -0.8898 + 3386TIP3 H265551 10.207 3.200 14.578 -0.8728 0.4118 -1.0419 + 3387TIP3 OH265552 7.840 0.357 14.931 -0.2423 -0.7055 0.1252 + 3387TIP3 H165553 7.834 0.362 14.836 0.4224 -0.5279 0.0911 + 3387TIP3 H265554 7.749 0.359 14.960 -0.4369 -0.3059 -0.4870 + 3388TIP3 OH265555 6.005 10.554 12.455 -0.2373 -0.0787 -0.1054 + 3388TIP3 H165556 5.966 10.596 12.532 0.4233 -0.3494 0.3912 + 3388TIP3 H265557 5.930 10.520 12.406 -0.7518 1.2840 -0.2936 + 3389TIP3 OH265558 5.578 7.615 15.431 -0.1541 -0.8797 -0.8457 + 3389TIP3 H165559 5.556 7.580 15.345 1.7669 -1.1910 -1.2441 + 3389TIP3 H265560 5.571 7.710 15.421 0.9765 -0.8684 -1.6354 + 3390TIP3 OH265561 1.900 7.972 12.191 -0.6205 -0.1249 0.0581 + 3390TIP3 H165562 1.972 8.033 12.178 -1.9936 1.1877 -2.0138 + 3390TIP3 H265563 1.940 7.895 12.232 1.7899 0.8274 -0.3751 + 3391TIP3 OH265564 6.967 6.578 9.645 -0.0973 0.4017 0.2126 + 3391TIP3 H165565 7.048 6.571 9.595 -2.4491 0.2934 -3.9927 + 3391TIP3 H265566 6.958 6.671 9.663 0.8240 0.4319 0.6163 + 3392TIP3 OH265567 11.365 9.110 15.502 -0.1316 -0.7216 0.2446 + 3392TIP3 H165568 11.320 9.051 15.441 -0.4767 -1.1895 0.9414 + 3392TIP3 H265569 11.344 9.075 15.589 0.9064 -0.4521 0.6091 + 3393TIP3 OH265570 6.255 11.315 17.797 0.0454 0.0116 0.4270 + 3393TIP3 H165571 6.182 11.374 17.777 -0.7077 -1.2553 -0.8267 + 3393TIP3 H265572 6.331 11.372 17.807 -1.1259 1.4033 1.9908 + 3394TIP3 OH265573 11.277 11.593 10.213 -0.0326 0.2613 -0.2280 + 3394TIP3 H165574 11.329 11.518 10.184 0.7047 0.2583 1.0156 + 3394TIP3 H265575 11.226 11.560 10.287 -1.7751 0.2912 -1.3661 + 3395TIP3 OH265576 4.878 9.377 15.257 -0.5925 -0.5648 -0.6332 + 3395TIP3 H165577 4.921 9.322 15.323 -0.1839 -0.6992 -1.0072 + 3395TIP3 H265578 4.845 9.453 15.306 -2.4700 -1.8157 0.1554 + 3396TIP3 OH265579 4.021 10.293 13.796 -0.7029 0.0796 -0.0431 + 3396TIP3 H165580 4.073 10.214 13.776 1.2266 1.2030 0.2989 + 3396TIP3 H265581 4.000 10.329 13.710 -0.6482 -0.2361 -0.1910 + 3397TIP3 OH265582 6.852 2.630 8.054 -0.1351 -0.0103 0.3010 + 3397TIP3 H165583 6.866 2.570 7.981 -2.4891 0.3917 -0.5583 + 3397TIP3 H265584 6.858 2.717 8.014 0.2132 0.2525 0.9238 + 3398TIP3 OH265585 0.587 6.195 9.054 -0.2156 -0.4109 -0.3816 + 3398TIP3 H165586 0.493 6.211 9.063 -0.3947 0.2173 -2.6969 + 3398TIP3 H265587 0.606 6.217 8.963 2.6494 1.8186 0.6139 + 3399TIP3 OH265588 5.620 10.354 7.875 0.3170 -0.0436 -0.3893 + 3399TIP3 H165589 5.600 10.331 7.785 -1.0223 0.2890 -0.1957 + 3399TIP3 H265590 5.674 10.433 7.868 3.2842 -1.9659 -0.9795 + 3400TIP3 OH265591 7.107 3.331 15.849 0.0739 0.7229 0.0529 + 3400TIP3 H165592 7.102 3.290 15.935 1.0254 0.2854 -0.0926 + 3400TIP3 H265593 7.026 3.383 15.843 -0.4652 0.0049 0.8119 + 3401TIP3 OH265594 6.486 8.430 15.802 -0.0097 -0.3459 -0.0197 + 3401TIP3 H165595 6.484 8.356 15.863 2.1171 -1.2550 -0.9417 + 3401TIP3 H265596 6.465 8.392 15.717 -1.0156 0.5413 -0.1900 + 3402TIP3 OH265597 1.488 10.838 8.260 -0.3728 -0.4762 -0.0253 + 3402TIP3 H165598 1.505 10.745 8.243 0.6869 -0.6404 1.6661 + 3402TIP3 H265599 1.565 10.868 8.308 0.1894 1.7904 -2.1221 + 3403TIP3 OH265600 5.405 5.250 12.194 0.5602 -0.4215 -0.6180 + 3403TIP3 H165601 5.461 5.245 12.271 0.8192 0.6713 -0.7247 + 3403TIP3 H265602 5.460 5.222 12.121 0.8702 0.3131 -0.6706 + 3404TIP3 OH265603 6.482 8.753 12.860 -0.3604 -0.2470 0.2244 + 3404TIP3 H165604 6.530 8.713 12.933 0.1229 1.0968 0.6761 + 3404TIP3 H265605 6.542 8.748 12.786 0.5582 1.4452 0.7930 + 3405TIP3 OH265606 10.195 4.402 7.671 -0.2485 0.3486 0.0105 + 3405TIP3 H165607 10.219 4.493 7.688 -0.4893 0.5474 -0.6725 + 3405TIP3 H265608 10.100 4.405 7.658 -0.2823 -0.0287 0.1713 + 3406TIP3 OH265609 0.814 6.256 7.718 0.1819 -0.0812 -0.2629 + 3406TIP3 H165610 0.796 6.225 7.630 1.0251 0.2547 -0.5590 + 3406TIP3 H265611 0.739 6.226 7.770 0.1369 -1.0929 -0.8914 + 3407TIP3 OH265612 5.554 4.063 11.479 0.2774 0.4090 -0.1909 + 3407TIP3 H165613 5.593 3.975 11.477 -2.0261 -0.6780 -0.0743 + 3407TIP3 H265614 5.567 4.097 11.391 0.8989 -0.1859 -0.3404 + 3408TIP3 OH265615 9.749 8.677 9.512 -0.3743 -0.3310 -0.6420 + 3408TIP3 H165616 9.844 8.675 9.526 -0.4977 -2.0040 0.2297 + 3408TIP3 H265617 9.713 8.629 9.586 -1.9963 0.9798 -0.5184 + 3409TIP3 OH265618 11.000 6.028 13.239 0.3474 -0.6807 0.4143 + 3409TIP3 H165619 10.960 5.979 13.167 -0.1746 0.5669 -0.1646 + 3409TIP3 H265620 11.027 5.960 13.301 -3.2020 -1.6522 1.1418 + 3410TIP3 OH265621 10.125 2.516 14.664 -0.7549 0.1474 0.4192 + 3410TIP3 H165622 10.033 2.527 14.639 -0.5466 0.6826 -0.1473 + 3410TIP3 H265623 10.133 2.561 14.748 -1.2886 -1.0013 1.1137 + 3411TIP3 OH265624 4.165 7.765 11.677 -0.1881 0.2005 -0.0241 + 3411TIP3 H165625 4.260 7.768 11.692 0.1592 1.0819 -2.0133 + 3411TIP3 H265626 4.150 7.679 11.638 -0.1870 0.1376 0.1121 + 3412TIP3 OH265627 1.295 9.582 12.745 -0.0370 0.1936 0.4110 + 3412TIP3 H165628 1.375 9.574 12.692 -0.4332 0.2714 -0.2135 + 3412TIP3 H265629 1.311 9.526 12.821 0.0546 -0.9229 -0.4020 + 3413TIP3 OH265630 0.782 0.508 12.047 -0.4469 -0.0993 -0.2977 + 3413TIP3 H165631 0.858 0.521 11.989 -0.0755 2.2718 0.6152 + 3413TIP3 H265632 0.730 0.588 12.037 -2.3484 -1.2534 -0.1370 + 3414TIP3 OH265633 7.529 1.611 8.636 -0.6267 0.0341 0.1522 + 3414TIP3 H165634 7.448 1.620 8.587 -1.0864 -0.2574 0.8454 + 3414TIP3 H265635 7.526 1.522 8.672 1.5922 -1.3121 -2.6174 + 3415TIP3 OH265636 10.678 9.313 13.484 0.6523 0.6654 -0.1518 + 3415TIP3 H165637 10.605 9.365 13.449 -1.9780 -1.3259 1.9094 + 3415TIP3 H265638 10.674 9.328 13.579 0.2296 -2.5519 0.4546 + 3416TIP3 OH265639 2.972 2.917 9.521 0.5467 0.0036 0.5180 + 3416TIP3 H165640 3.014 2.876 9.596 1.4100 -2.0766 -1.0183 + 3416TIP3 H265641 2.893 2.865 9.506 1.1437 -0.5414 -0.8763 + 3417TIP3 OH265642 10.470 4.156 11.601 -0.1115 0.2936 0.1057 + 3417TIP3 H165643 10.441 4.218 11.668 0.0023 -0.2082 0.6262 + 3417TIP3 H265644 10.414 4.174 11.526 -1.1389 -0.0256 0.7791 + 3418TIP3 OH265645 5.438 2.587 12.391 0.0457 -0.1441 0.0623 + 3418TIP3 H165646 5.384 2.662 12.368 0.2024 -0.1986 -0.5197 + 3418TIP3 H265647 5.521 2.625 12.420 0.1597 -0.0872 -0.3264 + 3419TIP3 OH265648 4.838 3.666 9.841 -0.2963 0.5688 0.0401 + 3419TIP3 H165649 4.841 3.659 9.746 -0.9762 -0.0016 0.0567 + 3419TIP3 H265650 4.782 3.594 9.869 -2.6054 2.5079 0.6687 + 3420TIP3 OH265651 10.280 6.572 11.643 0.6868 0.4858 -0.1837 + 3420TIP3 H165652 10.217 6.565 11.715 -0.2769 0.1523 -1.0436 + 3420TIP3 H265653 10.299 6.481 11.619 0.1466 0.6001 -1.0754 + 3421TIP3 OH265654 3.525 7.146 9.922 -0.0203 0.0510 -0.4350 + 3421TIP3 H165655 3.463 7.148 9.995 0.5554 -0.1945 0.0745 + 3421TIP3 H265656 3.611 7.133 9.964 0.3028 -0.2241 -1.1619 + 3422TIP3 OH265657 5.836 6.872 15.316 -0.3780 -0.1991 0.5873 + 3422TIP3 H165658 5.919 6.840 15.349 -1.4790 -0.4262 3.4657 + 3422TIP3 H265659 5.844 6.967 15.318 -1.0803 -0.0747 3.9347 + 3423TIP3 OH265660 10.466 8.391 9.637 -0.3393 0.5278 -0.1008 + 3423TIP3 H165661 10.439 8.299 9.640 0.2916 0.3209 -0.4915 + 3423TIP3 H265662 10.502 8.408 9.724 0.5119 0.0905 -0.3584 + 3424TIP3 OH265663 7.273 4.079 11.315 -0.6648 -0.1658 0.4579 + 3424TIP3 H165664 7.212 4.114 11.380 -0.4973 -1.0890 1.1239 + 3424TIP3 H265665 7.254 4.129 11.235 -2.5536 -0.6726 0.5380 + 3425TIP3 OH265666 10.954 4.072 11.991 0.0925 -0.0149 0.3123 + 3425TIP3 H165667 10.977 3.980 11.984 -1.0690 -0.3772 0.8636 + 3425TIP3 H265668 10.956 4.091 12.085 0.4293 0.5568 0.1978 + 3426TIP3 OH265669 8.500 9.058 15.677 -0.2735 -0.1518 -0.6437 + 3426TIP3 H165670 8.560 8.984 15.673 -0.8799 -0.5670 -2.5659 + 3426TIP3 H265671 8.525 9.114 15.604 -1.2859 0.4050 -0.5882 + 3427TIP3 OH265672 8.425 5.008 14.284 -0.0072 0.3916 -0.0596 + 3427TIP3 H165673 8.374 4.930 14.305 0.8386 0.2690 1.7705 + 3427TIP3 H265674 8.477 4.984 14.208 0.4553 -0.9579 0.6540 + 3428TIP3 OH265675 3.156 6.727 10.421 0.5689 -0.0618 -0.4938 + 3428TIP3 H165676 3.070 6.767 10.435 -0.1903 -1.9356 0.6978 + 3428TIP3 H265677 3.136 6.643 10.379 1.9356 -0.0347 -1.2592 + 3429TIP3 OH265678 7.867 11.441 9.207 -0.5305 -0.3821 0.5412 + 3429TIP3 H165679 7.779 11.405 9.194 -0.2956 -1.1007 0.8582 + 3429TIP3 H265680 7.853 11.521 9.257 -1.0035 -0.5040 0.6078 + 3430TIP3 OH265681 5.788 1.898 15.144 0.2100 0.2225 -0.2904 + 3430TIP3 H165682 5.849 1.855 15.083 0.4748 -1.0574 0.8078 + 3430TIP3 H265683 5.719 1.833 15.157 -0.4605 0.9607 -0.1501 + 3431TIP3 OH265684 3.240 8.440 11.622 0.5509 -0.6036 -0.1084 + 3431TIP3 H165685 3.293 8.401 11.552 -1.2580 -0.3826 -1.6729 + 3431TIP3 H265686 3.245 8.377 11.694 1.1185 -1.6469 -1.0390 + 3432TIP3 OH265687 8.039 4.360 15.234 -0.5380 0.0898 0.0633 + 3432TIP3 H165688 8.037 4.445 15.190 -1.1786 -0.0967 -0.2780 + 3432TIP3 H265689 8.028 4.381 15.327 -1.9683 0.3030 -0.1359 + 3433TIP3 OH265690 11.442 5.151 12.943 -0.0698 -0.0883 0.3416 + 3433TIP3 H165691 11.525 5.135 12.899 0.2363 1.5669 0.2554 + 3433TIP3 H265692 11.376 5.132 12.877 0.2470 -0.9530 0.2610 + 3434TIP3 OH265693 11.607 5.303 10.043 0.0631 -0.0531 -0.1630 + 3434TIP3 H165694 11.580 5.221 10.085 0.5523 0.3039 0.8881 + 3434TIP3 H265695 11.696 5.318 10.075 0.1496 0.6563 -0.7092 + 3435TIP3 OH265696 5.943 1.001 12.487 0.0424 0.3267 -0.0338 + 3435TIP3 H165697 5.920 0.909 12.500 2.2449 -0.2065 0.5128 + 3435TIP3 H265698 5.873 1.035 12.431 -2.5172 -0.8179 2.2596 + 3436TIP3 OH265699 8.105 1.442 9.011 -0.2261 0.0261 0.4631 + 3436TIP3 H165700 8.186 1.463 8.964 -1.0451 -0.1326 -1.0750 + 3436TIP3 H265701 8.135 1.402 9.093 1.2648 1.4582 0.6618 + 3437TIP3 OH265702 9.947 7.239 12.447 -0.2435 0.3977 -0.2785 + 3437TIP3 H165703 9.929 7.153 12.410 -0.2695 0.7308 -1.0628 + 3437TIP3 H265704 9.897 7.300 12.393 -0.0513 0.9289 0.1277 + 3438TIP3 OH265705 8.308 5.539 14.549 -0.1665 -0.4026 0.1078 + 3438TIP3 H165706 8.375 5.585 14.600 -0.5175 -1.5666 1.7223 + 3438TIP3 H265707 8.351 5.518 14.466 0.3877 1.6903 -0.1823 + 3439TIP3 OH265708 5.901 8.602 10.537 -0.2851 0.0987 -0.4995 + 3439TIP3 H165709 5.922 8.695 10.549 0.0877 -0.0643 0.1889 + 3439TIP3 H265710 5.981 8.564 10.501 0.5159 -0.4279 1.6581 + 3440TIP3 OH265711 6.643 8.706 10.460 0.1539 0.2894 0.1540 + 3440TIP3 H165712 6.702 8.639 10.425 -1.1471 -0.7524 -0.1231 + 3440TIP3 H265713 6.562 8.695 10.410 -1.6531 -0.9412 3.0838 + 3441TIP3 OH265714 10.556 1.173 8.990 -0.1990 -0.4155 -0.2540 + 3441TIP3 H165715 10.616 1.228 8.939 -1.2376 0.8302 -0.2023 + 3441TIP3 H265716 10.485 1.233 9.014 -0.9622 -1.6064 0.5237 + 3442TIP3 OH265717 4.205 2.335 13.768 -0.2213 0.5771 0.1479 + 3442TIP3 H165718 4.230 2.342 13.676 0.0247 1.6119 0.2861 + 3442TIP3 H265719 4.150 2.412 13.784 0.8753 1.1687 1.2198 + 3443TIP3 OH265720 10.500 10.721 9.131 0.6513 0.1340 -0.3642 + 3443TIP3 H165721 10.591 10.691 9.120 0.4783 -0.3018 -0.6536 + 3443TIP3 H265722 10.476 10.692 9.219 1.2779 1.5803 0.3230 + 3444TIP3 OH265723 10.700 9.105 15.549 0.5622 0.4234 -0.2355 + 3444TIP3 H165724 10.772 9.078 15.492 1.2006 0.5414 0.4986 + 3444TIP3 H265725 10.711 9.054 15.628 -0.4281 0.1307 -0.2702 + 3445TIP3 OH265726 8.464 9.523 13.404 0.1848 -1.0602 0.2587 + 3445TIP3 H165727 8.425 9.496 13.320 -0.3878 2.5268 -0.7970 + 3445TIP3 H265728 8.389 9.540 13.461 0.3501 0.5857 0.0341 + 3446TIP3 OH265729 6.851 10.260 9.492 0.4735 -1.0935 0.0881 + 3446TIP3 H165730 6.851 10.198 9.419 0.1893 -0.0736 -0.8090 + 3446TIP3 H265731 6.943 10.288 9.499 1.0003 -3.0366 1.7880 + 3447TIP3 OH265732 6.143 8.914 12.910 -0.2270 0.0808 0.0263 + 3447TIP3 H165733 6.191 8.946 12.834 0.8667 0.3051 0.7873 + 3447TIP3 H265734 6.053 8.942 12.894 -0.0656 -0.0872 -1.2931 + 3448TIP3 OH265735 6.929 6.607 15.637 0.2098 -0.3841 0.3352 + 3448TIP3 H165736 6.989 6.542 15.674 -0.1063 -0.3914 0.8471 + 3448TIP3 H265737 6.924 6.675 15.703 -1.5608 -1.1224 1.0233 + 3449TIP3 OH265738 4.375 6.909 11.414 -0.1038 0.2863 -1.5538 + 3449TIP3 H165739 4.361 6.870 11.500 0.9358 -1.6687 -2.2115 + 3449TIP3 H265740 4.437 6.980 11.430 -1.3015 1.1431 -0.4661 + 3450TIP3 OH265741 6.720 5.187 9.248 0.4933 -0.1329 -0.1121 + 3450TIP3 H165742 6.634 5.219 9.277 0.8185 0.8030 -0.1500 + 3450TIP3 H265743 6.702 5.099 9.215 -0.5346 0.2040 -0.5207 + 3451TIP3 OH265744 0.247 2.062 12.794 0.1209 -0.0260 -0.5166 + 3451TIP3 H165745 0.265 2.003 12.867 -0.0873 0.7501 0.1733 + 3451TIP3 H265746 0.262 2.150 12.829 -1.6580 0.4699 -0.8882 + 3452TIP3 OH265747 8.659 1.803 9.093 -0.3078 -0.1265 -0.0952 + 3452TIP3 H165748 8.648 1.896 9.112 1.0239 -0.0201 0.2793 + 3452TIP3 H265749 8.602 1.759 9.156 -1.3712 0.4339 -0.6384 + 3453TIP3 OH265750 10.046 6.262 15.573 -0.2097 -0.3031 -0.1186 + 3453TIP3 H165751 10.128 6.218 15.551 -0.7683 -1.1675 -0.5559 + 3453TIP3 H265752 10.069 6.354 15.583 0.7590 -0.4979 -0.5088 + 3454TIP3 OH265753 7.909 2.914 13.402 0.0982 -0.0085 0.4163 + 3454TIP3 H165754 7.945 2.866 13.328 0.8276 -1.7661 1.8339 + 3454TIP3 H265755 7.816 2.888 13.404 0.2420 -0.5332 0.5244 + 3455TIP3 OH265756 10.468 9.817 14.808 -0.1170 0.0666 0.5908 + 3455TIP3 H165757 10.381 9.823 14.770 -0.8570 -1.2932 1.9777 + 3455TIP3 H265758 10.513 9.750 14.756 -0.3894 -0.2436 0.7538 + 3456TIP3 OH265759 5.784 10.636 11.912 -0.8435 -0.5401 0.1451 + 3456TIP3 H165760 5.853 10.622 11.977 0.9163 1.5256 -1.1339 + 3456TIP3 H265761 5.760 10.728 11.921 -1.0619 -0.3937 -1.6009 + 3457TIP3 OH265762 7.165 5.853 9.127 0.0549 -0.0921 0.2486 + 3457TIP3 H165763 7.110 5.877 9.052 -0.8046 2.4626 1.5878 + 3457TIP3 H265764 7.252 5.838 9.090 -0.6683 -0.3706 -1.4249 + 3458TIP3 OH265765 3.651 10.876 14.287 0.1798 0.0269 -0.6523 + 3458TIP3 H165766 3.695 10.895 14.370 -0.3493 1.6595 -0.6990 + 3458TIP3 H265767 3.566 10.840 14.313 0.3852 -0.3539 -0.5049 + 3459TIP3 OH265768 4.930 3.976 9.158 -0.8924 0.6540 -0.0219 + 3459TIP3 H165769 5.017 4.016 9.160 -0.8659 0.5523 1.4071 + 3459TIP3 H265770 4.945 3.891 9.116 -0.4266 0.8924 -0.3629 + 3460TIP3 OH265771 9.941 5.086 8.339 0.5858 -0.2731 -0.1840 + 3460TIP3 H165772 10.034 5.104 8.352 0.5436 -1.1407 1.7307 + 3460TIP3 H265773 9.938 5.032 8.260 1.5478 0.7882 -0.9813 + 3461TIP3 OH265774 1.342 1.685 11.136 0.2076 -0.6925 0.3890 + 3461TIP3 H165775 1.266 1.666 11.081 1.1643 0.9818 -1.6930 + 3461TIP3 H265776 1.320 1.768 11.179 0.6559 -0.4211 0.1083 + 3462TIP3 OH265777 1.079 10.352 15.597 0.3691 -0.0286 -0.1205 + 3462TIP3 H165778 1.045 10.268 15.568 -0.0191 0.7821 -2.2180 + 3462TIP3 H265779 1.007 10.391 15.648 0.3215 -0.6930 0.3247 + 3463TIP3 OH265780 8.837 10.866 13.634 0.9596 -0.5944 -0.0056 + 3463TIP3 H165781 8.924 10.897 13.610 1.4298 -0.3814 1.8045 + 3463TIP3 H265782 8.853 10.795 13.696 -0.1569 -0.4460 0.4806 + 3464TIP3 OH265783 0.658 4.346 10.405 -0.1437 -0.4825 0.1490 + 3464TIP3 H165784 0.696 4.319 10.489 -0.3185 0.4096 0.5328 + 3464TIP3 H265785 0.716 4.309 10.339 1.4211 0.8470 0.7180 + 3465TIP3 OH265786 8.716 9.628 13.072 -0.3466 0.3062 -0.1923 + 3465TIP3 H165787 8.666 9.692 13.123 -0.0832 0.1326 0.2815 + 3465TIP3 H265788 8.706 9.546 13.119 -0.0569 0.1549 -0.3893 + 3466TIP3 OH265789 6.982 11.534 10.269 -0.7221 -0.1261 0.1835 + 3466TIP3 H165790 7.028 11.613 10.299 0.2189 -2.0733 4.6851 + 3466TIP3 H265791 6.890 11.558 10.269 -0.4947 0.9537 1.9564 + 3467TIP3 OH265792 7.230 3.469 15.214 0.4287 -0.0932 0.4839 + 3467TIP3 H165793 7.304 3.476 15.275 1.6327 0.5721 -0.9804 + 3467TIP3 H265794 7.177 3.398 15.249 0.0065 1.4762 3.3861 + 3468TIP3 OH265795 7.471 5.711 8.584 0.2158 0.4675 0.1768 + 3468TIP3 H165796 7.509 5.787 8.539 -0.3522 -0.8097 -2.6261 + 3468TIP3 H265797 7.390 5.693 8.537 0.6215 -2.2315 0.3927 + 3469TIP3 OH265798 1.540 10.977 12.734 -0.0718 0.2680 -0.2402 + 3469TIP3 H165799 1.602 10.908 12.710 -0.9835 -0.4577 -0.5311 + 3469TIP3 H265800 1.532 11.031 12.655 2.3591 2.0969 0.6326 + 3470TIP3 OH265801 4.569 9.239 10.550 0.1125 -0.2716 -0.4940 + 3470TIP3 H165802 4.485 9.215 10.511 -1.1158 1.2468 1.0304 + 3470TIP3 H265803 4.612 9.293 10.484 -0.5317 -0.2957 -0.9416 + 3471TIP3 OH265804 10.689 5.719 10.266 0.4604 -0.3558 -0.2193 + 3471TIP3 H165805 10.696 5.624 10.277 1.4951 -0.5982 -2.5554 + 3471TIP3 H265806 10.606 5.731 10.220 2.1492 -0.5762 -3.5742 + 3472TIP3 OH265807 9.687 8.322 11.784 0.1366 0.2255 -0.4700 + 3472TIP3 H165808 9.772 8.365 11.773 0.2192 0.8513 1.9555 + 3472TIP3 H265809 9.683 8.301 11.878 -2.5150 0.4828 -0.4465 + 3473TIP3 OH265810 8.331 3.847 9.468 0.4837 1.1949 0.1840 + 3473TIP3 H165811 8.415 3.819 9.430 -0.0177 -0.5084 0.2647 + 3473TIP3 H265812 8.266 3.825 9.401 0.0251 1.9837 0.3562 + 3474TIP3 OH265813 9.177 7.106 11.093 0.9254 -0.1828 -0.0142 + 3474TIP3 H165814 9.242 7.158 11.045 -0.2541 -0.7471 -2.3570 + 3474TIP3 H265815 9.094 7.150 11.078 0.2025 -1.6034 -0.3287 + 3475TIP3 OH265816 7.455 1.131 8.227 0.0449 0.3742 0.0695 + 3475TIP3 H165817 7.468 1.173 8.142 2.4738 2.2017 1.2051 + 3475TIP3 H265818 7.361 1.134 8.241 -0.2864 1.2513 -1.9360 + 3476TIP3 OH265819 2.479 5.261 12.796 -0.3034 0.1648 -0.4101 + 3476TIP3 H165820 2.500 5.353 12.778 -0.4350 0.4730 0.8997 + 3476TIP3 H265821 2.512 5.213 12.720 0.8949 1.1543 -0.5466 + 3477TIP3 OH265822 0.765 6.186 9.596 -0.3136 -0.0692 -0.0804 + 3477TIP3 H165823 0.675 6.179 9.629 -1.8957 -0.0557 -3.8090 + 3477TIP3 H265824 0.782 6.100 9.556 0.4958 0.6089 -1.2476 + 3478TIP3 OH265825 8.262 6.135 13.232 0.7181 -0.2334 0.2031 + 3478TIP3 H165826 8.184 6.084 13.208 1.3220 -0.4611 -1.3512 + 3478TIP3 H265827 8.330 6.070 13.246 0.1954 -0.2231 3.7297 + 3479TIP3 OH265828 2.962 3.401 9.265 0.1072 -0.0722 0.4622 + 3479TIP3 H165829 2.946 3.311 9.294 -0.3964 0.1481 0.8803 + 3479TIP3 H265830 3.042 3.427 9.310 0.3906 -0.3922 0.1502 + 3480TIP3 OH265831 5.678 11.181 10.357 -0.2031 -0.3121 -0.1444 + 3480TIP3 H165832 5.597 11.231 10.354 0.0142 0.0145 -1.3808 + 3480TIP3 H265833 5.725 11.217 10.432 0.7156 2.6677 -1.9484 + 3481TIP3 OH265834 4.083 6.515 9.081 -0.1834 -0.0338 0.2517 + 3481TIP3 H165835 4.027 6.573 9.030 1.4881 0.4537 -1.1360 + 3481TIP3 H265836 4.032 6.493 9.159 -1.5856 1.7518 -0.1209 + 3482TIP3 OH265837 7.848 10.966 16.228 -0.0688 0.1265 0.2547 + 3482TIP3 H165838 7.933 10.925 16.213 -1.6570 -3.6648 0.4181 + 3482TIP3 H265839 7.830 11.016 16.149 2.5857 1.7387 0.5691 + 3483TIP3 OH265840 5.676 1.009 9.320 0.1232 -0.2252 0.1588 + 3483TIP3 H165841 5.611 0.963 9.373 1.3697 -1.2449 0.8603 + 3483TIP3 H265842 5.748 0.946 9.310 1.3382 1.1251 0.0421 + 3484TIP3 OH265843 8.000 9.242 10.311 -0.3909 -0.0459 -0.3855 + 3484TIP3 H165844 8.044 9.306 10.366 0.5966 -0.7518 -0.3155 + 3484TIP3 H265845 7.989 9.286 10.226 -2.0131 1.0739 0.3591 + 3485TIP3 OH265846 5.990 3.791 13.295 -0.2595 0.1483 -0.1069 + 3485TIP3 H165847 5.993 3.769 13.202 0.3943 -2.1102 0.3869 + 3485TIP3 H265848 6.081 3.810 13.318 -0.3534 0.2858 0.1564 + 3486TIP3 OH265849 4.591 0.531 8.607 -0.4336 0.5129 0.2642 + 3486TIP3 H165850 4.615 0.556 8.697 0.4031 0.4717 0.0637 + 3486TIP3 H265851 4.504 0.492 8.616 -0.2968 0.3624 1.0807 + 3487TIP3 OH265852 3.144 3.396 9.989 -0.0228 -0.7806 -0.2592 + 3487TIP3 H165853 3.109 3.454 9.922 1.8704 1.5816 0.6857 + 3487TIP3 H265854 3.088 3.411 10.065 1.1364 0.7723 0.3388 + 3488TIP3 OH265855 10.106 1.897 15.103 -0.1751 -0.1066 -0.4216 + 3488TIP3 H165856 10.011 1.908 15.109 0.0604 3.0874 -0.8887 + 3488TIP3 H265857 10.139 1.930 15.186 0.5665 -1.1456 -0.2843 + 3489TIP3 OH265858 1.217 4.491 12.440 -0.3769 0.2563 -0.4096 + 3489TIP3 H165859 1.246 4.442 12.363 -0.5847 -0.0348 -0.3025 + 3489TIP3 H265860 1.132 4.527 12.415 0.4514 1.8528 -1.0430 + 3490TIP3 OH265861 1.425 0.203 11.404 0.9205 -0.3781 -0.6581 + 3490TIP3 H165862 1.367 0.191 11.329 -0.1537 -0.4463 0.1532 + 3490TIP3 H265863 1.374 0.173 11.479 1.6503 0.4897 0.2205 + 3491TIP3 OH265864 11.240 0.577 11.754 0.0794 -0.0992 -0.2234 + 3491TIP3 H165865 11.235 0.536 11.668 -1.9915 -1.4906 0.4995 + 3491TIP3 H265866 11.325 0.550 11.788 -0.7815 -3.0959 -0.1758 + 3492TIP3 OH265867 0.090 1.682 13.813 -0.7577 0.0187 0.2873 + 3492TIP3 H165868 0.051 1.729 13.887 -0.7286 -0.8921 0.8959 + 3492TIP3 H265869 0.048 1.720 13.736 -0.9958 0.7889 0.7849 + 3493TIP3 OH265870 3.003 3.685 11.791 0.3345 -0.3398 0.1145 + 3493TIP3 H165871 2.957 3.716 11.713 0.2277 -1.2206 -0.1846 + 3493TIP3 H265872 3.006 3.761 11.849 0.7798 0.4343 -0.9121 + 3494TIP3 OH265873 6.242 7.235 9.292 -0.6005 -0.4157 -0.2281 + 3494TIP3 H165874 6.305 7.165 9.282 0.2268 -0.2487 2.8555 + 3494TIP3 H265875 6.290 7.305 9.337 -2.1308 1.0014 -0.6918 + 3495TIP3 OH265876 10.657 0.362 12.455 -0.4705 0.0003 0.1678 + 3495TIP3 H165877 10.647 0.279 12.501 1.7333 0.5390 1.7515 + 3495TIP3 H265878 10.595 0.421 12.498 -1.0895 -0.4349 -0.0966 + 3496TIP3 OH265879 3.142 6.493 13.470 -0.3990 -0.1271 0.3952 + 3496TIP3 H165880 3.061 6.442 13.461 -0.2780 -0.1170 -0.7914 + 3496TIP3 H265881 3.131 6.566 13.410 0.6553 -0.3336 -0.0728 + 3497TIP3 OH265882 9.572 6.193 9.839 0.2878 -0.2173 0.2526 + 3497TIP3 H165883 9.506 6.176 9.906 0.0226 0.0842 0.0695 + 3497TIP3 H265884 9.615 6.274 9.866 -0.2266 0.2303 -0.2540 + 3498TIP3 OH265885 5.124 11.285 16.971 0.3318 -0.5053 0.1890 + 3498TIP3 H165886 5.087 11.197 16.972 -1.3709 0.1684 0.5101 + 3498TIP3 H265887 5.078 11.330 16.900 0.5506 0.3604 0.5799 + 3499TIP3 OH265888 8.661 11.165 14.949 -0.3447 0.6099 0.4917 + 3499TIP3 H165889 8.603 11.234 14.980 -0.7406 -0.7811 3.1448 + 3499TIP3 H265890 8.749 11.202 14.958 -0.6296 1.5173 -0.2704 + 3500TIP3 OH265891 5.240 6.930 15.874 0.1733 0.0273 -0.0021 + 3500TIP3 H165892 5.293 6.997 15.833 0.7569 -0.6162 -0.3127 + 3500TIP3 H265893 5.152 6.969 15.880 0.3116 0.5039 -0.9337 + 3501TIP3 OH265894 8.416 4.440 13.180 -0.1024 0.2731 0.5621 + 3501TIP3 H165895 8.340 4.391 13.148 -0.0621 0.4399 0.2093 + 3501TIP3 H265896 8.490 4.381 13.165 -0.1827 0.0375 1.0727 + 3502TIP3 OH265897 2.925 8.386 14.156 0.0665 -0.3294 -0.3046 + 3502TIP3 H165898 2.937 8.400 14.062 0.9936 -1.8602 -0.4553 + 3502TIP3 H265899 2.863 8.453 14.183 0.3671 0.6199 -1.8602 + 3503TIP3 OH265900 11.487 6.914 11.610 -0.0871 0.0171 1.1543 + 3503TIP3 H165901 11.421 6.864 11.562 1.1844 -0.2394 -0.3886 + 3503TIP3 H265902 11.476 6.886 11.701 -1.5490 -0.6147 0.8165 + 3504TIP3 OH265903 3.348 4.866 10.638 0.5583 0.4023 0.1549 + 3504TIP3 H165904 3.402 4.876 10.717 1.0284 -2.3780 0.2624 + 3504TIP3 H265905 3.319 4.775 10.640 -1.5777 0.9653 -1.5739 + 3505TIP3 OH265906 2.091 0.096 12.647 0.6775 0.6879 0.7598 + 3505TIP3 H165907 2.137 0.180 12.650 1.0789 0.5467 -0.6395 + 3505TIP3 H265908 2.131 0.049 12.573 -2.9246 1.3083 -1.8483 + 3506TIP3 OH265909 2.553 10.468 11.380 -0.0640 -0.1752 -0.5014 + 3506TIP3 H165910 2.513 10.419 11.308 0.9735 -2.1299 0.1810 + 3506TIP3 H265911 2.536 10.415 11.458 1.7347 0.1573 0.1700 + 3507TIP3 OH265912 0.234 5.056 13.470 0.3043 0.1210 0.5925 + 3507TIP3 H165913 0.316 5.062 13.519 -0.2310 0.4670 1.4654 + 3507TIP3 H265914 0.176 5.119 13.512 -0.6088 -0.5525 0.3713 + 3508TIP3 OH265915 5.198 1.040 9.917 -0.2606 0.1295 -0.3449 + 3508TIP3 H165916 5.282 1.009 9.884 -0.3859 0.3271 -0.8472 + 3508TIP3 H265917 5.207 1.035 10.013 -0.0678 -0.8909 -0.4051 + 3509TIP3 OH265918 6.154 3.800 10.478 0.4181 0.0207 -0.4884 + 3509TIP3 H165919 6.191 3.834 10.560 0.7894 -3.5600 1.0179 + 3509TIP3 H265920 6.065 3.836 10.476 0.4574 0.3556 1.4390 + 3510TIP3 OH265921 0.550 10.164 14.698 -0.1982 0.2541 -0.2257 + 3510TIP3 H165922 0.553 10.205 14.785 0.1215 -0.7105 0.2375 + 3510TIP3 H265923 0.604 10.220 14.643 0.1534 0.5129 0.3725 + 3511TIP3 OH265924 8.694 4.039 12.467 0.5906 0.4197 0.3964 + 3511TIP3 H165925 8.651 3.990 12.537 2.0893 1.0432 1.8245 + 3511TIP3 H265926 8.772 3.988 12.447 1.5256 1.5654 1.0399 + 3512TIP3 OH265927 4.802 1.683 15.297 0.6723 0.5547 -0.1338 + 3512TIP3 H165928 4.772 1.628 15.224 0.1729 -0.1251 0.5659 + 3512TIP3 H265929 4.771 1.637 15.375 0.0212 1.9514 0.4668 + 3513TIP3 OH265930 1.978 9.737 9.452 -0.5848 0.2242 -0.2730 + 3513TIP3 H165931 2.032 9.658 9.457 1.0396 1.1771 -1.6085 + 3513TIP3 H265932 1.987 9.778 9.539 -1.0631 -0.7940 0.2703 + 3514TIP3 OH265933 4.158 10.014 15.197 0.3271 0.2471 -0.4484 + 3514TIP3 H165934 4.170 10.045 15.108 0.6071 1.6326 0.0519 + 3514TIP3 H265935 4.187 10.086 15.252 -0.4771 -0.3232 0.7744 + 3515TIP3 OH265936 7.471 0.277 14.363 0.2318 0.2834 0.4161 + 3515TIP3 H165937 7.392 0.253 14.411 -0.4269 1.2195 -0.1690 + 3515TIP3 H265938 7.492 0.364 14.395 -1.1821 1.6640 -2.1096 + 3516TIP3 OH265939 5.615 4.449 15.165 0.0575 0.3461 0.1442 + 3516TIP3 H165940 5.559 4.401 15.105 0.1913 -0.0961 0.3724 + 3516TIP3 H265941 5.575 4.439 15.251 -0.8009 1.9733 -0.0200 + 3517TIP3 OH265942 2.948 8.028 13.519 -0.1542 -0.0229 -0.5680 + 3517TIP3 H165943 2.909 7.991 13.440 -0.3343 0.8721 -0.9025 + 3517TIP3 H265944 3.042 8.030 13.500 -0.0096 -1.3570 -0.1004 + 3518TIP3 OH265945 2.983 8.114 9.336 -0.2564 0.5078 -0.1753 + 3518TIP3 H165946 3.002 8.120 9.430 -0.9260 1.1029 -0.0643 + 3518TIP3 H265947 2.887 8.119 9.331 -0.2791 -0.3756 -0.8394 + 3519TIP3 OH265948 4.082 7.444 8.707 -0.2992 0.1043 -0.4795 + 3519TIP3 H165949 4.026 7.412 8.636 0.5491 0.7101 -1.4578 + 3519TIP3 H265950 4.170 7.420 8.680 0.2773 2.3791 -0.8130 + 3520TIP3 OH265951 6.963 3.954 9.910 -0.0886 -0.3857 0.5152 + 3520TIP3 H165952 6.896 3.982 9.972 -2.0058 -0.1238 -1.5268 + 3520TIP3 H265953 6.986 3.865 9.938 -1.7576 -0.7213 0.9636 + 3521TIP3 OH265954 7.668 2.458 14.208 -0.4672 -0.4437 0.2126 + 3521TIP3 H165955 7.620 2.428 14.131 -0.6761 -1.9228 0.8761 + 3521TIP3 H265956 7.680 2.552 14.195 -0.6178 -0.6450 -1.5399 + 3522TIP3 OH265957 7.323 9.648 11.846 0.0642 -0.2404 0.2437 + 3522TIP3 H165958 7.394 9.653 11.782 0.2806 -1.0633 0.4115 + 3522TIP3 H265959 7.261 9.585 11.809 -0.2465 -0.0460 0.4239 + 3523TIP3 OH265960 4.322 2.780 7.133 -0.5430 0.4325 0.1729 + 3523TIP3 H165961 4.372 2.815 7.059 -1.0259 1.2170 0.2041 + 3523TIP3 H265962 4.231 2.796 7.110 -0.7736 -0.6572 0.2836 + 3524TIP3 OH265963 8.124 8.137 13.747 0.2527 0.0446 0.0891 + 3524TIP3 H165964 8.037 8.145 13.707 0.8121 -0.5222 -1.3135 + 3524TIP3 H265965 8.154 8.049 13.723 0.9654 -0.0047 1.0859 + 3525TIP3 OH265966 10.250 1.599 10.229 -0.4902 0.4665 0.4527 + 3525TIP3 H165967 10.285 1.641 10.308 -0.1583 -1.8056 1.6293 + 3525TIP3 H265968 10.206 1.521 10.262 -0.0979 -0.7145 -1.6348 + 3526TIP3 OH265969 8.382 6.697 7.295 0.2441 0.4277 0.3224 + 3526TIP3 H165970 8.421 6.750 7.365 0.7426 -1.3280 1.4649 + 3526TIP3 H265971 8.317 6.643 7.340 1.5862 -1.7903 -0.2324 + 3527TIP3 OH265972 11.679 3.497 14.209 -0.1490 0.5368 -0.7752 + 3527TIP3 H165973 11.595 3.517 14.250 -1.2284 -0.3740 -2.4053 + 3527TIP3 H265974 11.658 3.428 14.145 2.1267 -0.8153 -0.1560 + 3528TIP3 OH265975 0.825 6.048 11.958 0.6572 -0.8665 -0.6111 + 3528TIP3 H165976 0.797 5.974 12.012 0.5512 -1.4603 -1.4577 + 3528TIP3 H265977 0.793 6.125 12.005 -1.2672 -1.4477 -0.8456 + 3529TIP3 OH265978 10.812 6.503 8.091 0.4525 -0.2981 -0.2369 + 3529TIP3 H165979 10.848 6.513 8.179 0.0354 -1.5446 0.0897 + 3529TIP3 H265980 10.781 6.413 8.087 1.4673 -0.6214 -2.0616 + 3530TIP3 OH265981 11.322 7.163 7.201 -0.1663 0.3898 0.0501 + 3530TIP3 H165982 11.346 7.173 7.108 -0.9308 1.3958 -0.0576 + 3530TIP3 H265983 11.356 7.242 7.243 0.3396 -0.1495 0.6721 + 3531TIP3 OH265984 3.307 8.420 10.405 0.2704 0.2891 0.2020 + 3531TIP3 H165985 3.218 8.399 10.434 1.0489 -0.5194 2.1068 + 3531TIP3 H265986 3.294 8.485 10.335 -1.9845 -2.5530 -2.3123 + 3532TIP3 OH265987 3.766 0.407 9.790 0.3399 -0.4303 0.7796 + 3532TIP3 H165988 3.751 0.312 9.787 0.3348 -0.4397 1.0435 + 3532TIP3 H265989 3.861 0.415 9.798 0.5227 -0.3679 -1.0636 + 3533TIP3 OH265990 5.630 6.287 12.199 0.0214 -0.2453 -0.3954 + 3533TIP3 H165991 5.659 6.197 12.189 0.5889 -0.4994 2.6890 + 3533TIP3 H265992 5.535 6.283 12.187 -0.0931 -1.4749 0.7256 + 3534TIP3 OH265993 7.357 1.448 9.224 0.9019 0.6271 -0.1610 + 3534TIP3 H165994 7.450 1.425 9.225 1.1110 1.4615 0.1921 + 3534TIP3 H265995 7.346 1.507 9.299 0.0002 0.2070 0.0565 + 3535TIP3 OH265996 11.321 8.410 14.686 0.2654 0.1317 -0.1436 + 3535TIP3 H165997 11.251 8.355 14.652 -2.0772 1.3238 2.3564 + 3535TIP3 H265998 11.326 8.484 14.625 -1.3242 0.4626 0.0914 + 3536TIP3 OH265999 10.521 0.539 10.615 0.0599 0.3642 0.4846 + 3536TIP3 H166000 10.603 0.571 10.653 -0.0286 1.0108 0.1352 + 3536TIP3 H266001 10.455 0.602 10.642 -0.2284 0.1445 0.3020 + 3537TIP3 OH266002 3.629 3.285 8.853 -0.5356 -0.2037 0.9765 + 3537TIP3 H166003 3.697 3.271 8.787 0.1962 0.6621 1.5167 + 3537TIP3 H266004 3.546 3.272 8.806 -0.0207 -0.0540 0.0097 + 3538TIP3 OH266005 5.092 5.010 9.131 0.4062 -0.3963 0.4638 + 3538TIP3 H166006 5.051 5.096 9.138 -0.1895 -0.3616 -2.1932 + 3538TIP3 H266007 5.058 4.960 9.205 0.2044 1.3995 1.6383 + 3539TIP3 OH266008 0.165 5.523 8.412 0.2786 -0.6854 0.2010 + 3539TIP3 H166009 0.143 5.560 8.326 -1.3448 -1.3193 0.3146 + 3539TIP3 H266010 0.261 5.532 8.417 0.2478 0.8079 -0.9835 + 3540TIP3 OH266011 3.058 11.632 9.106 -0.0182 0.3161 -0.4934 + 3540TIP3 H166012 3.019 11.554 9.066 -0.3941 0.0327 0.4066 + 3540TIP3 H266013 2.983 11.683 9.137 0.2281 1.0216 -1.0297 + 3541TIP3 OH266014 9.807 0.988 8.881 0.2449 -0.2982 0.2630 + 3541TIP3 H166015 9.864 0.924 8.838 -0.5529 -1.5971 1.0968 + 3541TIP3 H266016 9.729 0.939 8.907 -1.2088 1.3999 -0.6719 + 3542TIP3 OH266017 9.692 1.330 11.424 0.3386 0.1380 0.5724 + 3542TIP3 H166018 9.633 1.377 11.482 -0.9667 1.4761 -1.6822 + 3542TIP3 H266019 9.734 1.398 11.372 0.6690 -1.0015 -0.7287 + 3543TIP3 OH266020 3.798 9.509 16.016 0.8496 -0.2446 0.2890 + 3543TIP3 H166021 3.781 9.467 16.101 -0.6646 0.6016 0.4486 + 3543TIP3 H266022 3.768 9.599 16.029 0.8572 -0.0345 -1.0698 + 3544TIP3 OH266023 1.670 9.505 11.359 -0.1081 0.4051 -0.2947 + 3544TIP3 H166024 1.751 9.473 11.398 -1.7732 -1.1489 2.1104 + 3544TIP3 H266025 1.673 9.474 11.268 1.3379 -0.9066 0.1656 + 3545TIP3 OH266026 9.707 7.098 15.779 -0.3550 -0.4950 -0.3760 + 3545TIP3 H166027 9.734 7.190 15.783 0.5407 -0.7302 -0.6470 + 3545TIP3 H266028 9.646 7.088 15.852 -1.0282 0.4841 -0.7727 + 3546TIP3 OH266029 9.509 7.780 14.914 -0.2513 0.2337 -0.5519 + 3546TIP3 H166030 9.561 7.719 14.861 -0.7778 -0.0058 -0.7939 + 3546TIP3 H266031 9.420 7.746 14.910 -0.9733 2.1359 -2.3809 + 3547TIP3 OH266032 7.091 4.167 14.912 -0.5179 -0.4751 -0.0697 + 3547TIP3 H166033 7.152 4.203 14.976 -2.0884 0.3924 1.0205 + 3547TIP3 H266034 7.112 4.212 14.831 0.2414 -0.1193 0.3162 + 3548TIP3 OH266035 8.990 8.099 14.952 0.4548 0.2008 -0.9511 + 3548TIP3 H166036 8.970 8.040 14.879 1.7564 -0.2990 -0.9287 + 3548TIP3 H266037 8.904 8.132 14.980 -0.1632 -0.4778 -1.9658 + 3549TIP3 OH266038 0.464 11.301 9.929 -0.5028 0.0131 -0.3573 + 3549TIP3 H166039 0.370 11.293 9.942 -0.7864 1.0568 -1.5438 + 3549TIP3 H266040 0.478 11.395 9.915 0.4560 -0.3102 -1.8304 + 3550TIP3 OH266041 7.833 10.242 15.317 0.5159 -0.5349 -0.0296 + 3550TIP3 H166042 7.761 10.234 15.379 1.2137 -2.3210 0.6325 + 3550TIP3 H266043 7.905 10.278 15.369 -0.2344 2.7468 -1.0457 + 3551TIP3 OH266044 0.410 5.728 14.051 -0.0248 0.5657 0.6043 + 3551TIP3 H166045 0.477 5.778 14.005 2.7126 -0.6821 2.9503 + 3551TIP3 H266046 0.403 5.770 14.137 -1.0070 -0.3987 1.0261 + 3552TIP3 OH266047 10.768 3.780 13.209 -0.2685 0.3420 0.0308 + 3552TIP3 H166048 10.713 3.751 13.282 0.8493 0.5470 0.9814 + 3552TIP3 H266049 10.716 3.760 13.131 -1.1698 -0.6023 0.8381 + 3553TIP3 OH266050 11.635 6.868 13.905 -0.7756 0.4088 -0.3021 + 3553TIP3 H166051 11.717 6.859 13.953 -0.7527 -1.1919 -0.5955 + 3553TIP3 H266052 11.589 6.786 13.920 -1.5216 0.5546 -1.6292 + 3554TIP3 OH266053 3.520 6.535 8.533 0.2501 0.4339 -0.0884 + 3554TIP3 H166054 3.447 6.597 8.527 0.8127 1.3059 1.5154 + 3554TIP3 H266055 3.481 6.455 8.568 0.0657 0.9543 0.9490 + 3555TIP3 OH266056 3.128 1.764 14.040 -0.3634 -0.4723 0.2557 + 3555TIP3 H166057 3.184 1.752 13.963 -0.5864 -1.5805 0.2509 + 3555TIP3 H266058 3.040 1.742 14.009 -0.4926 -0.6890 0.7665 + 3556TIP3 OH266059 5.048 1.193 13.298 0.0036 -0.5928 0.0320 + 3556TIP3 H166060 5.139 1.189 13.267 0.1453 -0.4936 0.4248 + 3556TIP3 H266061 5.051 1.156 13.386 -0.4665 -1.2481 -0.2212 + 3557TIP3 OH266062 1.916 11.370 9.409 -0.3208 0.0487 0.1936 + 3557TIP3 H166063 1.957 11.354 9.494 -0.0487 0.8433 0.2205 + 3557TIP3 H266064 1.845 11.305 9.404 1.4152 -1.9165 -0.2121 + 3558TIP3 OH266065 7.855 2.969 7.894 -0.7645 0.0570 -0.3465 + 3558TIP3 H166066 7.897 2.884 7.901 -2.5029 -0.8640 -0.6662 + 3558TIP3 H266067 7.854 2.987 7.800 0.8673 1.1359 -0.2014 + 3559TIP3 OH266068 5.290 0.401 8.494 0.4522 -0.1446 -0.2029 + 3559TIP3 H166069 5.273 0.430 8.583 -0.1542 -0.5307 -0.1937 + 3559TIP3 H266070 5.217 0.435 8.443 1.0084 0.4334 -0.6369 + 3560TIP3 OH266071 3.530 4.060 11.243 -0.5776 -0.2165 -0.5851 + 3560TIP3 H166072 3.594 4.021 11.303 0.2682 1.0604 -0.6173 + 3560TIP3 H266073 3.445 4.041 11.283 -0.1072 -0.7676 0.1786 + 3561TIP3 OH266074 3.690 0.152 14.908 -0.4979 0.4650 -0.2948 + 3561TIP3 H166075 3.687 0.128 15.001 -0.8681 -2.7741 -1.0163 + 3561TIP3 H266076 3.769 0.205 14.900 0.9026 -1.1767 1.5176 + 3562TIP3 OH266077 0.819 1.874 10.868 -0.2421 0.1789 0.2055 + 3562TIP3 H166078 0.868 1.926 10.932 0.1351 -0.5677 0.5392 + 3562TIP3 H266079 0.780 1.804 10.920 1.0840 -1.1575 -0.5367 + 3563TIP3 OH266080 4.575 4.662 10.986 -0.7455 -0.6885 -0.0570 + 3563TIP3 H166081 4.615 4.611 10.917 0.9680 -1.2184 1.2505 + 3563TIP3 H266082 4.533 4.735 10.941 0.8794 -0.6464 -1.6121 + 3564TIP3 OH266083 5.575 5.349 15.248 0.0227 0.2216 -0.1348 + 3564TIP3 H166084 5.584 5.356 15.344 0.6375 0.9450 -0.2355 + 3564TIP3 H266085 5.581 5.255 15.230 -4.4673 -0.4786 0.9425 + 3565TIP3 OH266086 3.920 11.136 12.809 0.1755 0.2171 -0.1825 + 3565TIP3 H166087 3.872 11.161 12.888 0.5676 -0.4673 0.2826 + 3565TIP3 H266088 3.957 11.050 12.830 -1.4269 -0.9626 -1.8466 + 3566TIP3 OH266089 0.520 7.782 14.926 -0.1524 -0.3464 -1.0014 + 3566TIP3 H166090 0.516 7.791 14.831 2.8265 -2.2641 -1.4495 + 3566TIP3 H266091 0.578 7.707 14.940 0.7975 0.8514 2.3580 + 3567TIP3 OH266092 6.631 8.757 8.375 0.0341 -0.3346 0.2108 + 3567TIP3 H166093 6.678 8.837 8.398 2.0017 -1.3687 0.0013 + 3567TIP3 H266094 6.600 8.772 8.286 -0.4954 0.5498 0.5293 + 3568TIP3 OH266095 10.488 3.823 9.122 -0.1902 0.5304 0.5721 + 3568TIP3 H166096 10.570 3.861 9.091 -0.2481 1.6386 1.7031 + 3568TIP3 H266097 10.514 3.738 9.158 0.1182 -0.0492 -0.9501 + 3569TIP3 OH266098 7.807 7.554 13.450 0.4318 0.2258 -0.4799 + 3569TIP3 H166099 7.721 7.579 13.416 -0.0967 -1.0166 -0.1132 + 3569TIP3 H266100 7.806 7.458 13.449 0.8723 0.1526 1.8218 + 3570TIP3 OH266101 1.746 10.294 9.794 -0.0384 0.3342 0.2401 + 3570TIP3 H166102 1.762 10.380 9.832 1.0730 -0.4205 1.5915 + 3570TIP3 H266103 1.783 10.298 9.706 -0.2550 1.3095 0.1846 + 3571TIP3 OH266104 6.990 6.646 10.124 -0.1464 -0.4337 0.4345 + 3571TIP3 H166105 6.960 6.582 10.060 -2.0225 -0.8727 1.6985 + 3571TIP3 H266106 7.010 6.595 10.203 2.7490 0.0125 0.1102 + 3572TIP3 OH266107 9.445 5.017 8.162 0.4851 -0.0490 0.0450 + 3572TIP3 H166108 9.450 5.098 8.112 0.2385 0.6130 1.0805 + 3572TIP3 H266109 9.352 5.006 8.181 0.2381 -1.5863 -1.6660 + 3573TIP3 OH266110 0.798 9.907 11.950 0.5971 -0.0846 0.5511 + 3573TIP3 H166111 0.769 9.995 11.926 -0.5320 -0.6555 -0.2931 + 3573TIP3 H266112 0.874 9.921 12.006 0.4800 1.4219 0.3755 + 3574TIP3 OH266113 4.054 2.537 14.041 0.4347 0.1559 -0.6406 + 3574TIP3 H166114 4.040 2.451 14.081 -0.6968 0.7199 0.2461 + 3574TIP3 H266115 4.143 2.561 14.068 0.8569 -0.8160 -1.0974 + 3575TIP3 OH266116 7.904 0.067 8.726 -0.2315 0.0097 -0.0862 + 3575TIP3 H166117 7.945 0.122 8.659 2.5067 0.6658 1.8935 + 3575TIP3 H266118 7.898 0.125 8.803 -2.0244 -1.0617 0.6314 + 3576TIP3 OH266119 1.313 4.279 10.651 0.5841 0.1297 -0.0926 + 3576TIP3 H166120 1.405 4.286 10.627 1.3023 -2.5128 1.5219 + 3576TIP3 H266121 1.281 4.203 10.602 -1.4703 2.2469 -2.3583 + 3577TIP3 OH266122 10.900 5.785 14.385 0.0070 -0.2021 -0.2363 + 3577TIP3 H166123 10.875 5.815 14.473 -1.4998 -1.2485 -0.2804 + 3577TIP3 H266124 10.985 5.742 14.398 0.4091 0.7578 0.4650 + 3578TIP3 OH266125 9.293 2.110 10.794 0.0289 -0.0577 -0.4552 + 3578TIP3 H166126 9.232 2.135 10.863 0.5932 1.3560 -0.4447 + 3578TIP3 H266127 9.368 2.072 10.840 0.1695 0.3813 -0.3224 + 3579TIP3 OH266128 2.953 8.647 8.837 0.5692 -0.5893 0.6381 + 3579TIP3 H166129 3.042 8.683 8.830 0.2720 0.1837 0.7878 + 3579TIP3 H266130 2.940 8.601 8.753 0.7308 0.1715 0.1854 + 3580TIP3 OH266131 2.435 10.367 8.217 0.0729 0.1541 -0.0668 + 3580TIP3 H166132 2.380 10.365 8.139 -1.0204 1.3359 0.6364 + 3580TIP3 H266133 2.380 10.328 8.286 1.4759 -2.0683 -0.1011 + 3581TIP3 OH266134 1.122 9.224 14.573 0.0663 0.2417 0.1302 + 3581TIP3 H166135 1.092 9.314 14.587 1.5656 0.7132 0.5970 + 3581TIP3 H266136 1.216 9.233 14.558 -0.1596 -0.9938 -2.6916 + 3582TIP3 OH266137 2.470 0.597 9.108 0.1512 -0.0901 -0.1816 + 3582TIP3 H166138 2.493 0.504 9.116 1.1646 0.0891 -0.8128 + 3582TIP3 H266139 2.535 0.641 9.162 -0.5870 0.2400 0.4597 + 3583TIP3 OH266140 5.995 5.164 12.501 0.3081 0.3767 -0.0743 + 3583TIP3 H166141 6.030 5.224 12.435 2.4059 -1.0387 -0.3696 + 3583TIP3 H266142 6.047 5.084 12.490 -0.6008 -0.5775 2.0314 + 3584TIP3 OH266143 3.113 8.510 13.853 0.2354 -0.0088 0.7464 + 3584TIP3 H166144 3.154 8.431 13.820 -0.9316 -0.0695 -0.6377 + 3584TIP3 H266145 3.030 8.481 13.890 0.8229 0.2792 2.3832 + 3585TIP3 OH266146 2.867 4.173 12.910 -0.4154 -0.3235 -0.1358 + 3585TIP3 H166147 2.867 4.268 12.923 0.8050 -0.2291 -0.6885 + 3585TIP3 H266148 2.817 4.139 12.985 -2.4529 0.8450 -0.8925 + 3586TIP3 OH266149 2.681 1.934 14.717 0.4115 0.1200 0.6053 + 3586TIP3 H166150 2.663 1.868 14.784 -0.3318 -0.5498 -0.2279 + 3586TIP3 H266151 2.724 2.005 14.764 0.1384 -0.4446 1.7395 + 3587TIP3 OH266152 1.862 5.785 10.414 -0.4663 0.2282 -0.2183 + 3587TIP3 H166153 1.905 5.702 10.435 -1.6863 -0.4213 -0.2299 + 3587TIP3 H266154 1.926 5.831 10.360 0.9797 0.1091 1.3392 + 3588TIP3 OH266155 4.507 11.192 14.066 1.0749 0.7819 0.6266 + 3588TIP3 H166156 4.591 11.151 14.085 1.5448 2.0782 1.6007 + 3588TIP3 H266157 4.442 11.129 14.097 1.6521 -0.4534 -0.5961 + 3589TIP3 OH266158 2.991 10.248 13.973 -0.5145 0.6919 -0.0505 + 3589TIP3 H166159 3.012 10.340 13.989 -0.8634 0.7431 0.1229 + 3589TIP3 H266160 2.922 10.227 14.036 -1.3710 0.6832 -0.9541 + 3590TIP3 OH266161 0.883 3.941 14.878 -0.1090 0.0498 -0.0075 + 3590TIP3 H166162 0.858 3.912 14.965 0.5445 -0.2154 0.0997 + 3590TIP3 H266163 0.850 4.031 14.871 -2.6142 -0.8382 -0.5285 + 3591TIP3 OH266164 10.397 7.036 14.592 -0.1031 0.4729 -0.3859 + 3591TIP3 H166165 10.326 7.097 14.572 -0.2356 0.4307 -0.0497 + 3591TIP3 H266166 10.352 6.956 14.621 0.0210 -0.3525 -2.3387 + 3592TIP3 OH266167 7.666 0.518 11.315 0.0878 -0.0540 -0.7065 + 3592TIP3 H166168 7.612 0.449 11.277 0.3409 -0.8505 0.3409 + 3592TIP3 H266169 7.650 0.594 11.259 -0.6335 -0.7979 -1.5442 + 3593TIP3 OH266170 1.615 7.660 13.923 -0.5400 -0.0793 0.3526 + 3593TIP3 H166171 1.698 7.705 13.940 -0.8790 0.5738 0.2837 + 3593TIP3 H266172 1.636 7.567 13.933 0.1457 0.0952 0.5685 + 3594TIP3 OH266173 4.412 2.922 11.469 0.6277 0.3777 0.3236 + 3594TIP3 H166174 4.351 2.983 11.426 1.3191 1.7884 1.2593 + 3594TIP3 H266175 4.461 2.977 11.530 3.0715 -0.6302 -0.5988 + 3595TIP3 OH266176 4.651 5.142 14.486 -0.2978 -0.0951 -0.4837 + 3595TIP3 H166177 4.672 5.220 14.538 0.2589 -0.2366 -0.4974 + 3595TIP3 H266178 4.657 5.070 14.548 0.5551 -0.2886 -0.7789 + 3596TIP3 OH266179 4.808 2.828 13.386 0.0756 0.1278 0.3574 + 3596TIP3 H166180 4.870 2.760 13.412 0.8516 0.2644 -1.0242 + 3596TIP3 H266181 4.762 2.790 13.311 0.9758 1.3251 -0.8495 + 3597TIP3 OH266182 3.351 5.930 11.670 1.2340 -0.3873 -0.5900 + 3597TIP3 H166183 3.272 5.957 11.624 1.3199 -0.5415 -0.8303 + 3597TIP3 H266184 3.335 5.955 11.762 0.5976 -1.1003 -0.5013 + 3598TIP3 OH266185 10.330 8.906 13.444 0.1511 0.3641 0.2410 + 3598TIP3 H166186 10.338 8.995 13.410 0.9242 0.4374 0.6066 + 3598TIP3 H266187 10.405 8.859 13.409 0.9485 0.4238 1.7663 + 3599TIP3 OH266188 8.245 10.703 11.888 0.1611 0.6280 0.3926 + 3599TIP3 H166189 8.332 10.669 11.868 -0.0462 0.0352 0.4682 + 3599TIP3 H266190 8.220 10.658 11.969 -0.7960 -0.2997 -0.3872 + 3600TIP3 OH266191 4.122 0.151 13.372 -0.1403 0.3619 0.1539 + 3600TIP3 H166192 4.138 0.148 13.466 1.3300 -1.0761 -0.1061 + 3600TIP3 H266193 4.148 0.239 13.345 1.4386 0.1089 0.7819 + 3601TIP3 OH266194 5.459 11.071 15.029 0.0054 -0.2344 -0.2376 + 3601TIP3 H166195 5.507 11.116 15.098 0.4641 -0.3459 -0.4807 + 3601TIP3 H266196 5.471 10.978 15.049 -1.4767 -0.2676 0.6380 + 3602TIP3 OH266197 3.240 1.594 10.010 -0.1415 0.4546 0.0733 + 3602TIP3 H166198 3.289 1.532 10.063 -0.3027 -1.0876 -1.4854 + 3602TIP3 H266199 3.213 1.662 10.072 -0.9333 -1.5831 2.1564 + 3603TIP3 OH266200 6.486 11.302 10.678 0.3817 0.4482 0.0573 + 3603TIP3 H166201 6.545 11.275 10.607 0.2972 -2.2773 0.8961 + 3603TIP3 H266202 6.545 11.326 10.749 0.7665 -3.4568 1.3349 + 3604TIP3 OH266203 7.364 8.175 10.870 -0.1029 -0.3591 -0.0750 + 3604TIP3 H166204 7.270 8.192 10.876 -0.4333 -2.3810 2.1802 + 3604TIP3 H266205 7.403 8.230 10.938 0.0877 -0.8301 0.2062 + 3605TIP3 OH266206 9.733 11.499 9.213 -0.1917 -0.1460 -0.0588 + 3605TIP3 H166207 9.827 11.489 9.203 -0.2264 -1.7955 0.7866 + 3605TIP3 H266208 9.710 11.438 9.284 -2.3119 -2.2121 -2.2982 + 3606TIP3 OH266209 8.257 7.319 14.139 -0.1065 0.1284 0.3478 + 3606TIP3 H166210 8.336 7.276 14.170 0.9108 1.0087 -0.9118 + 3606TIP3 H266211 8.202 7.248 14.105 0.3837 -0.4255 0.7066 + 3607TIP3 OH266212 2.450 10.196 9.938 0.4143 0.5459 -0.8267 + 3607TIP3 H166213 2.373 10.185 9.881 0.9848 -1.4842 -1.2998 + 3607TIP3 H266214 2.424 10.263 10.001 -2.5698 -1.4957 0.3410 + 3608TIP3 OH266215 1.497 4.689 14.525 0.4962 0.0540 -0.0095 + 3608TIP3 H166216 1.451 4.605 14.515 1.8372 -0.7796 0.4745 + 3608TIP3 H266217 1.490 4.730 14.439 0.5121 -0.9318 -0.5000 + 3609TIP3 OH266218 9.324 4.077 9.850 0.1752 0.0606 0.0561 + 3609TIP3 H166219 9.316 4.009 9.783 -1.7178 0.9271 -0.6819 + 3609TIP3 H266220 9.418 4.096 9.855 0.5678 -1.5067 -0.8176 + 3610TIP3 OH266221 5.547 4.832 14.852 -0.6730 0.1348 0.5367 + 3610TIP3 H166222 5.506 4.757 14.809 -1.8914 -0.3214 2.3710 + 3610TIP3 H266223 5.639 4.808 14.859 -0.7466 -0.4640 -0.3610 + 3611TIP3 OH266224 11.600 5.871 10.425 0.1548 -0.2809 -0.0057 + 3611TIP3 H166225 11.520 5.922 10.438 0.8686 1.5283 -2.1482 + 3611TIP3 H266226 11.603 5.853 10.331 1.5666 -1.5757 0.2383 + 3612TIP3 OH266227 11.420 8.179 14.165 -0.2861 0.0395 -0.5236 + 3612TIP3 H166228 11.445 8.137 14.247 -1.7557 0.4762 0.1777 + 3612TIP3 H266229 11.493 8.238 14.145 0.6407 -0.9514 -0.1966 + 3613TIP3 OH266230 3.323 8.707 15.648 0.5351 -0.7531 -0.1792 + 3613TIP3 H166231 3.239 8.730 15.688 0.8509 0.7144 -0.2736 + 3613TIP3 H266232 3.308 8.622 15.608 -1.8094 0.6384 -2.6081 + 3614TIP3 OH266233 2.955 8.702 9.863 1.0125 0.1842 0.1856 + 3614TIP3 H166234 2.968 8.788 9.905 -0.2644 -0.6607 2.5091 + 3614TIP3 H266235 3.022 8.646 9.902 -0.3925 -0.6986 1.4257 + 3615TIP3 OH266236 9.289 1.951 11.384 -0.0779 0.1308 0.2215 + 3615TIP3 H166237 9.269 2.044 11.400 -0.0386 0.1969 -0.0938 + 3615TIP3 H266238 9.286 1.910 11.470 -4.0482 -0.3750 0.0564 + 3616TIP3 OH266239 10.064 0.151 10.292 -0.3083 0.4532 -0.0715 + 3616TIP3 H166240 10.125 0.218 10.261 0.0848 1.1001 1.9741 + 3616TIP3 H266241 10.021 0.190 10.367 -2.5494 -0.3809 -0.8320 + 3617TIP3 OH266242 2.435 9.424 14.791 0.4856 -0.5318 -0.4653 + 3617TIP3 H166243 2.340 9.435 14.793 0.7315 2.1143 0.3292 + 3617TIP3 H266244 2.450 9.338 14.831 -1.4988 -0.1432 1.2771 + 3618TIP3 OH266245 0.782 8.805 13.687 0.0487 -0.0226 0.5779 + 3618TIP3 H166246 0.782 8.725 13.635 -0.0845 0.1351 0.3344 + 3618TIP3 H266247 0.732 8.868 13.635 2.9431 1.2855 -0.9174 + 3619TIP3 OH266248 11.540 1.644 15.071 -0.4656 -0.8321 0.1935 + 3619TIP3 H166249 11.576 1.684 15.149 1.0973 -1.6481 -0.0783 + 3619TIP3 H266250 11.496 1.565 15.103 -0.7912 -0.5836 0.3642 + 3620TIP3 OH266251 6.139 4.292 11.839 0.2117 -0.3869 -0.0744 + 3620TIP3 H166252 6.084 4.222 11.804 -0.2578 0.4991 -1.1642 + 3620TIP3 H266253 6.227 4.273 11.807 -0.0214 -0.1797 -0.8710 + 3621TIP3 OH266254 2.710 6.612 13.093 0.3137 0.6370 -0.0622 + 3621TIP3 H166255 2.713 6.567 13.008 -0.4749 0.3559 0.0519 + 3621TIP3 H266256 2.753 6.696 13.077 -0.7741 1.0408 -1.0411 + 3622TIP3 OH266257 1.677 3.528 11.031 -0.2853 0.0845 0.5033 + 3622TIP3 H166258 1.682 3.444 10.986 1.7927 0.5868 -0.2773 + 3622TIP3 H266259 1.661 3.504 11.123 0.0116 -1.1395 0.2532 + 3623TIP3 OH266260 3.665 10.155 14.621 -0.0042 0.1962 -0.3108 + 3623TIP3 H166261 3.705 10.162 14.534 -0.2064 1.1928 -0.3401 + 3623TIP3 H266262 3.585 10.104 14.606 -2.0673 3.4368 -1.5034 + 3624TIP3 OH266263 0.810 5.457 8.219 0.1845 -0.2820 0.1840 + 3624TIP3 H166264 0.873 5.413 8.276 3.2533 2.8412 -0.4289 + 3624TIP3 H266265 0.823 5.416 8.134 -0.2698 -1.1311 0.5080 + 3625TIP3 OH266266 1.171 8.000 9.967 -0.2669 -0.0572 -0.2276 + 3625TIP3 H166267 1.247 8.042 10.007 -0.6525 0.6957 -0.2716 + 3625TIP3 H266268 1.096 8.035 10.016 -0.5951 -0.6741 -0.2829 + 3626TIP3 OH266269 9.822 7.408 8.613 -0.6819 -0.0539 -0.0180 + 3626TIP3 H166270 9.802 7.417 8.706 2.2005 0.2855 0.6735 + 3626TIP3 H266271 9.777 7.328 8.586 -3.0872 0.8142 1.1326 + 3627TIP3 OH266272 1.767 1.656 11.557 -0.1924 -0.7831 -0.4378 + 3627TIP3 H166273 1.782 1.738 11.510 -2.2420 -1.3885 -2.3169 + 3627TIP3 H266274 1.697 1.675 11.619 -1.5783 -1.3229 -1.7579 + 3628TIP3 OH266275 3.702 2.868 12.810 0.2742 -0.1559 -0.3355 + 3628TIP3 H166276 3.707 2.835 12.899 1.1805 1.7409 0.3795 + 3628TIP3 H266277 3.789 2.853 12.774 -0.0341 -0.7468 -0.8492 + 3629TIP3 OH266278 5.873 0.364 14.158 -0.0215 -0.5455 -0.6808 + 3629TIP3 H166279 5.920 0.287 14.191 0.6343 -0.4387 -1.3473 + 3629TIP3 H266280 5.937 0.410 14.103 0.1643 1.4263 1.0571 + 3630TIP3 OH266281 7.411 10.845 11.407 0.4884 0.9781 -0.1830 + 3630TIP3 H166282 7.341 10.833 11.343 -1.0830 0.8867 1.4701 + 3630TIP3 H266283 7.492 10.830 11.358 -0.7075 -0.5819 -1.7898 + 3631TIP3 OH266284 2.414 11.375 10.194 0.0815 -0.0693 -0.1640 + 3631TIP3 H166285 2.324 11.373 10.162 -0.6196 1.6162 1.4919 + 3631TIP3 H266286 2.409 11.428 10.274 2.5372 0.0306 -0.0176 + 3632TIP3 OH266287 4.880 4.561 8.612 -0.1457 -0.5838 0.1159 + 3632TIP3 H166288 4.808 4.593 8.666 0.6754 1.5412 0.0626 + 3632TIP3 H266289 4.937 4.514 8.673 1.3275 2.6942 1.4990 + 3633TIP3 OH266290 1.402 4.021 14.777 0.0951 -0.4711 -0.1846 + 3633TIP3 H166291 1.315 4.037 14.814 1.0075 0.5886 1.6732 + 3633TIP3 H266292 1.422 3.931 14.800 0.9826 0.3789 2.9254 + 3634TIP3 OH266293 2.211 0.888 14.265 0.0798 -0.2365 -0.4038 + 3634TIP3 H166294 2.226 0.794 14.273 -2.0003 -0.5490 0.4182 + 3634TIP3 H266295 2.263 0.926 14.336 0.3974 -0.8144 -0.3192 + 3635TIP3 OH266296 0.882 6.459 14.407 -0.4123 0.2150 0.0525 + 3635TIP3 H166297 0.888 6.415 14.492 1.0694 -1.1752 -0.7211 + 3635TIP3 H266298 0.818 6.528 14.421 -2.4450 -1.7977 1.5283 + 3636TIP3 OH266299 1.524 5.651 14.914 -0.1352 0.5940 0.5147 + 3636TIP3 H166300 1.557 5.582 14.972 1.9031 2.6628 1.9628 + 3636TIP3 H266301 1.465 5.702 14.969 -0.0910 1.1641 0.0426 + 3637TIP3 OH266302 4.529 2.055 13.641 -0.3645 -0.0777 -0.2266 + 3637TIP3 H166303 4.601 2.040 13.702 -0.8284 1.4502 0.7320 + 3637TIP3 H266304 4.571 2.082 13.560 0.1593 2.1811 0.7313 + 3638TIP3 OH266305 4.953 0.928 13.884 0.0764 -0.2827 0.4385 + 3638TIP3 H166306 4.900 0.969 13.816 -0.0165 -0.1372 0.5965 + 3638TIP3 H266307 5.015 0.996 13.911 0.1439 -0.3544 0.4646 + 3639TIP3 OH266308 0.688 8.257 12.716 0.3644 0.3679 -0.1385 + 3639TIP3 H166309 0.647 8.181 12.675 0.6851 0.0404 0.1318 + 3639TIP3 H266310 0.629 8.330 12.697 -0.4062 -0.1132 0.3550 + 3640TIP3 OH266311 3.627 6.481 13.629 -0.0296 0.2025 -0.2340 + 3640TIP3 H166312 3.662 6.431 13.555 1.0751 3.0537 -1.8018 + 3640TIP3 H266313 3.545 6.518 13.598 1.0308 2.4388 -0.6216 + 3641TIP3 OH266314 2.345 0.661 15.920 0.0546 -0.7953 -0.0010 + 3641TIP3 H166315 2.426 0.712 15.929 0.2917 -1.2368 0.4166 + 3641TIP3 H266316 2.282 0.724 15.884 1.6834 -1.5177 -4.8638 + 3642TIP3 OH266317 9.555 6.034 12.380 -0.3964 0.3549 -0.7418 + 3642TIP3 H166318 9.563 5.942 12.352 -2.8823 -0.4506 0.7972 + 3642TIP3 H266319 9.504 6.076 12.311 0.4336 0.5097 -1.2726 + 3643TIP3 OH266320 9.960 0.223 16.523 0.1411 0.2756 0.6297 + 3643TIP3 H166321 9.897 0.255 16.587 -1.2811 -1.3808 0.1286 + 3643TIP3 H266322 9.958 0.128 16.533 0.5360 0.0298 -1.2592 + 3644TIP3 OH266323 11.239 10.188 11.586 -0.2250 -0.2246 -0.3543 + 3644TIP3 H166324 11.248 10.283 11.577 0.9161 -0.4346 -1.8010 + 3644TIP3 H266325 11.224 10.174 11.680 -3.2920 1.5529 -0.4584 + 3645TIP3 OH266326 8.405 6.372 8.606 -0.2291 -0.3411 0.3561 + 3645TIP3 H166327 8.497 6.379 8.580 -0.1639 -1.7170 0.1575 + 3645TIP3 H266328 8.379 6.284 8.579 -2.0170 0.5002 -0.8577 + 3646TIP3 OH266329 8.132 6.870 10.540 -0.0560 0.0408 -0.1443 + 3646TIP3 H166330 8.129 6.957 10.499 0.7792 -0.0646 -0.4436 + 3646TIP3 H266331 8.053 6.826 10.508 -1.6291 1.3747 1.6307 + 3647TIP3 OH266332 5.257 9.088 10.722 0.1070 0.1793 0.1636 + 3647TIP3 H166333 5.329 9.080 10.785 -0.8494 -1.1889 1.1370 + 3647TIP3 H266334 5.181 9.113 10.774 -0.1503 1.7098 -0.8695 + 3648TIP3 OH266335 8.648 7.627 9.111 -0.1981 0.5531 -0.3329 + 3648TIP3 H166336 8.663 7.676 9.193 -1.5544 -1.3845 1.1699 + 3648TIP3 H266337 8.671 7.537 9.133 -0.5541 -0.0132 -2.1427 + 3649TIP3 OH266338 8.330 0.805 12.135 0.5956 0.7103 0.0407 + 3649TIP3 H166339 8.257 0.760 12.177 0.7937 -0.3195 -0.6639 + 3649TIP3 H266340 8.297 0.827 12.048 1.1565 0.0756 -0.3497 + 3650TIP3 OH266341 5.450 3.114 10.979 -0.2026 -0.2671 0.0098 + 3650TIP3 H166342 5.403 3.152 10.904 -2.1525 -0.4791 1.0557 + 3650TIP3 H266343 5.476 3.027 10.949 -0.9544 -0.3491 -0.4403 + 3651TIP3 OH266344 4.772 1.179 14.615 -0.1017 -0.0199 -0.1216 + 3651TIP3 H166345 4.779 1.145 14.526 1.0143 -0.3009 0.0550 + 3651TIP3 H266346 4.682 1.159 14.641 0.0890 -1.5865 -0.5379 + 3652TIP3 OH266347 7.632 11.214 14.128 -0.0601 -0.0121 -0.6832 + 3652TIP3 H166348 7.701 11.258 14.079 -0.1219 0.5628 -0.2716 + 3652TIP3 H266349 7.553 11.229 14.078 -0.0829 0.3615 -0.5351 + 3653TIP3 OH266350 7.732 3.035 10.090 -0.0446 -0.7772 -0.0285 + 3653TIP3 H166351 7.693 3.094 10.026 0.9425 0.4487 0.4530 + 3653TIP3 H266352 7.661 3.015 10.151 -0.7212 -1.1347 -0.9072 + 3654TIP3 OH266353 6.314 4.060 12.000 -0.0935 0.2529 -0.0281 + 3654TIP3 H166354 6.343 4.108 12.077 -1.3852 -0.5486 0.9904 + 3654TIP3 H266355 6.339 4.116 11.926 1.6156 0.8026 0.9167 + 3655TIP3 OH266356 7.525 1.569 14.442 -0.3134 0.2832 -0.0207 + 3655TIP3 H166357 7.460 1.538 14.380 0.4590 -2.4579 0.4111 + 3655TIP3 H266358 7.518 1.665 14.439 -0.2318 0.3182 -4.3695 + 3656TIP3 OH266359 3.013 7.270 10.809 0.1270 0.3546 -0.4137 + 3656TIP3 H166360 3.080 7.274 10.877 -1.1405 0.9948 0.8377 + 3656TIP3 H266361 3.063 7.262 10.728 1.6674 -1.8649 0.6427 + 3657TIP3 OH266362 8.448 5.732 11.967 -0.4128 0.3907 0.2809 + 3657TIP3 H166363 8.470 5.651 11.923 -2.2984 0.6929 -1.3514 + 3657TIP3 H266364 8.434 5.707 12.059 0.0428 -0.9138 0.0069 + 3658TIP3 OH266365 1.870 11.622 13.297 0.4912 0.2429 -0.5410 + 3658TIP3 H166366 1.900 11.560 13.230 0.8078 -0.3178 0.1044 + 3658TIP3 H266367 1.810 11.681 13.251 0.2454 -0.4972 -1.1807 + 3659TIP3 OH266368 4.609 0.193 11.179 0.1322 -0.3197 -0.0486 + 3659TIP3 H166369 4.701 0.219 11.183 0.0602 0.4133 -1.9715 + 3659TIP3 H266370 4.609 0.098 11.193 1.3740 -0.5740 -1.5881 + 3660TIP3 OH266371 7.568 10.574 12.306 0.7122 -0.5788 0.4194 + 3660TIP3 H166372 7.600 10.595 12.218 1.8781 0.5273 1.0737 + 3660TIP3 H266373 7.474 10.560 12.295 0.5684 1.0526 -0.7734 + 3661TIP3 OH266374 10.925 10.642 12.966 -0.0767 -0.3252 0.1401 + 3661TIP3 H166375 10.969 10.668 12.884 0.0615 -0.6379 0.1126 + 3661TIP3 H266376 10.981 10.573 13.002 -0.7796 -1.0488 -0.1204 + 3662TIP3 OH266377 7.367 6.426 10.708 -0.6333 -0.0031 0.5296 + 3662TIP3 H166378 7.282 6.469 10.696 -0.6659 -0.4171 -0.9531 + 3662TIP3 H266379 7.359 6.379 10.790 -1.8863 -0.1305 0.3459 + 3663TIP3 OH266380 9.553 9.787 8.926 0.4182 -0.0803 0.3442 + 3663TIP3 H166381 9.590 9.840 8.996 0.8826 -0.3240 0.2897 + 3663TIP3 H266382 9.557 9.697 8.959 -1.2480 0.0045 0.8237 + 3664TIP3 OH266383 0.552 6.258 14.910 0.1313 -0.8333 0.4398 + 3664TIP3 H166384 0.559 6.279 15.003 0.4251 -1.3567 0.5402 + 3664TIP3 H266385 0.492 6.183 14.907 1.0151 -1.5587 0.3251 + 3665TIP3 OH266386 8.575 9.053 14.964 -0.2621 0.0267 0.1909 + 3665TIP3 H166387 8.660 9.011 14.949 0.5942 1.3102 1.1529 + 3665TIP3 H266388 8.590 9.108 15.041 -1.4441 1.7321 -0.7488 + 3666TIP3 OH266389 1.065 6.454 14.798 0.5173 0.4360 -0.4785 + 3666TIP3 H166390 0.988 6.459 14.854 1.9450 -1.0752 1.7894 + 3666TIP3 H266391 1.035 6.411 14.718 -1.4726 2.1944 -0.7829 + 3667TIP3 OH266392 1.810 1.406 12.531 0.0692 -0.1399 -0.5752 + 3667TIP3 H166393 1.810 1.345 12.605 0.8690 -1.6577 -1.7488 + 3667TIP3 H266394 1.877 1.471 12.553 1.5284 -1.5445 -0.6648 + 3668TIP3 OH266395 7.096 9.435 10.185 0.3594 0.2970 0.6530 + 3668TIP3 H166396 7.175 9.387 10.161 0.2568 0.2577 0.3874 + 3668TIP3 H266397 7.126 9.505 10.243 0.5548 0.1235 0.7617 + 3669TIP3 OH266398 11.334 1.774 12.951 0.1101 -0.0381 0.0318 + 3669TIP3 H166399 11.404 1.709 12.945 -0.4616 -0.6197 -0.4952 + 3669TIP3 H266400 11.253 1.723 12.946 -0.3533 0.7454 -0.7888 + 3670TIP3 OH266401 4.962 9.550 8.778 -0.1725 -0.1533 -0.0309 + 3670TIP3 H166402 4.978 9.586 8.691 0.1943 -0.9549 -0.2975 + 3670TIP3 H266403 4.995 9.618 8.838 -2.0596 1.2031 -0.4506 + 3671TIP3 OH266404 2.752 4.643 14.056 0.1577 0.0003 0.0158 + 3671TIP3 H166405 2.843 4.674 14.065 0.7309 -1.3149 -0.8831 + 3671TIP3 H266406 2.718 4.692 13.982 -0.1995 1.1546 0.9018 + 3672TIP3 OH266407 6.983 1.034 10.202 -0.2598 -0.5814 0.6668 + 3672TIP3 H166408 6.890 1.025 10.184 0.0846 -0.3231 -1.5221 + 3672TIP3 H266409 6.992 1.013 10.295 -2.7110 1.0867 1.3706 + 3673TIP3 OH266410 8.452 1.355 8.681 0.4425 -0.8005 -0.1782 + 3673TIP3 H166411 8.422 1.336 8.770 0.1509 2.5413 0.5789 + 3673TIP3 H266412 8.392 1.422 8.650 1.9762 -0.1962 -1.9834 + 3674TIP3 OH266413 9.431 2.434 9.182 0.0432 0.4332 0.4112 + 3674TIP3 H166414 9.499 2.383 9.225 0.6275 1.0130 0.1881 + 3674TIP3 H266415 9.441 2.414 9.089 0.1487 0.7976 0.3429 + 3675TIP3 OH266416 1.154 5.934 8.279 0.8738 -0.0316 -0.4047 + 3675TIP3 H166417 1.197 5.882 8.347 -0.2244 -2.4856 -1.4451 + 3675TIP3 H266418 1.073 5.964 8.321 0.2401 -1.4595 -0.5301 + 3676TIP3 OH266419 5.261 10.772 13.688 -0.3564 -0.5795 0.0666 + 3676TIP3 H166420 5.209 10.766 13.768 0.1085 0.7411 0.4886 + 3676TIP3 H266421 5.334 10.829 13.711 -0.5312 0.3171 -1.4554 + 3677TIP3 OH266422 11.110 9.490 10.971 -0.1954 0.4795 -0.8531 + 3677TIP3 H166423 11.174 9.557 10.993 -2.4255 2.4494 0.1036 + 3677TIP3 H266424 11.069 9.520 10.890 0.3367 -1.0003 -1.7239 + 3678TIP3 OH266425 4.109 7.812 13.159 -0.0128 0.0071 -0.3140 + 3678TIP3 H166426 4.155 7.801 13.076 2.2036 3.3506 0.2609 + 3678TIP3 H266427 4.132 7.900 13.188 -0.1613 -1.1474 4.1440 + 3679TIP3 OH266428 11.515 11.036 12.055 -0.2649 -0.5880 0.0313 + 3679TIP3 H166429 11.571 11.101 12.097 0.1390 -0.6898 -0.3457 + 3679TIP3 H266430 11.575 10.979 12.008 -0.6986 -0.5444 -0.5932 + 3680TIP3 OH266431 3.951 7.326 8.505 -0.3738 0.0465 0.7723 + 3680TIP3 H166432 3.940 7.276 8.424 0.9346 -2.0650 1.7984 + 3680TIP3 H266433 3.912 7.411 8.486 0.4791 -0.1073 -2.2925 + 3681TIP3 OH266434 9.787 1.974 14.778 0.5747 0.3395 -0.2630 + 3681TIP3 H166435 9.726 1.917 14.732 0.8149 -0.8263 0.8056 + 3681TIP3 H266436 9.873 1.955 14.741 0.4578 1.2391 -1.0516 + 3682TIP3 OH266437 5.900 6.932 12.145 0.2539 -0.6749 0.5258 + 3682TIP3 H166438 5.911 6.841 12.174 2.6710 -0.1936 1.3546 + 3682TIP3 H266439 5.893 6.982 12.227 -1.2069 -0.0877 0.0735 + 3683TIP3 OH266440 8.789 10.980 14.686 -0.5489 -0.1597 0.1543 + 3683TIP3 H166441 8.868 11.020 14.649 0.0586 0.2309 1.7794 + 3683TIP3 H266442 8.813 10.960 14.777 -2.1330 -0.6138 0.5002 + 3684TIP3 OH266443 5.272 11.027 8.741 -0.4706 0.6326 0.2578 + 3684TIP3 H166444 5.245 10.949 8.691 0.6056 -0.6415 1.5730 + 3684TIP3 H266445 5.290 11.093 8.674 -0.5668 -0.5264 -0.9567 + 3685TIP3 OH266446 7.363 6.008 10.963 -0.3584 0.5005 0.0916 + 3685TIP3 H166447 7.395 5.979 10.878 -1.1283 3.1990 -1.2476 + 3685TIP3 H266448 7.279 6.049 10.944 -0.4902 1.3022 2.1496 + 3686TIP3 OH266449 2.106 7.689 8.450 -0.4245 -0.2362 -0.2039 + 3686TIP3 H166450 2.044 7.671 8.520 0.6786 -3.3471 0.1286 + 3686TIP3 H266451 2.179 7.733 8.493 -1.0219 0.6237 -0.0340 + 3687TIP3 OH266452 2.566 1.425 12.488 0.5373 -0.5373 0.2643 + 3687TIP3 H166453 2.509 1.479 12.542 0.0396 -0.9090 0.1180 + 3687TIP3 H266454 2.654 1.449 12.515 0.3503 0.8423 -0.2584 + 3688TIP3 OH266455 5.406 4.072 13.840 -0.8576 -0.3534 -0.0155 + 3688TIP3 H166456 5.389 4.163 13.865 -0.1334 -0.4408 0.8352 + 3688TIP3 H266457 5.392 4.022 13.921 1.6703 -0.6341 0.3060 + 3689TIP3 OH266458 8.781 1.411 11.713 -0.4074 0.3268 0.4083 + 3689TIP3 H166459 8.729 1.348 11.662 -1.3791 0.9747 0.5810 + 3689TIP3 H266460 8.775 1.379 11.803 0.3705 -0.1788 0.2914 + 3690TIP3 OH266461 0.669 6.222 15.233 0.4304 -0.0028 0.3758 + 3690TIP3 H166462 0.688 6.299 15.286 2.0172 0.5592 -0.9084 + 3690TIP3 H266463 0.694 6.148 15.288 1.8802 0.5532 0.5116 + 3691TIP3 OH266464 10.984 0.409 8.781 -0.5254 0.9117 0.2776 + 3691TIP3 H166465 11.025 0.495 8.790 0.3074 0.6027 -0.4237 + 3691TIP3 H266466 10.992 0.370 8.868 -1.0575 1.5979 0.6431 + 3692TIP3 OH266467 8.335 7.341 9.858 -0.2605 -0.2506 -0.1405 + 3692TIP3 H166468 8.259 7.321 9.804 0.0786 0.0768 -0.7589 + 3692TIP3 H266469 8.319 7.296 9.940 -0.9415 -0.4995 -0.4005 + 3693TIP3 OH266470 9.860 0.484 11.298 0.1046 0.1269 0.1126 + 3693TIP3 H166471 9.945 0.508 11.336 -0.9011 1.6215 1.5095 + 3693TIP3 H266472 9.807 0.458 11.373 -1.0243 0.2553 -0.6281 + 3694TIP3 OH266473 2.184 6.110 10.877 -0.2711 -0.7891 -0.6656 + 3694TIP3 H166474 2.186 6.117 10.782 -0.3656 -0.1469 -0.6203 + 3694TIP3 H266475 2.109 6.052 10.895 -2.8020 2.1841 -0.8224 + 3695TIP3 OH266476 11.353 1.498 7.842 0.4754 -0.4317 0.2811 + 3695TIP3 H166477 11.373 1.582 7.801 -1.2352 0.2640 0.7828 + 3695TIP3 H266478 11.428 1.443 7.822 1.3738 1.0396 -0.5522 + 3696TIP3 OH266479 5.740 2.261 14.384 -0.4182 0.0050 0.4979 + 3696TIP3 H166480 5.720 2.348 14.418 -0.1952 0.0545 0.4988 + 3696TIP3 H266481 5.833 2.247 14.403 -0.9045 -1.0660 2.3878 + 3697TIP3 OH266482 5.880 11.034 10.030 0.4670 -0.0746 0.0566 + 3697TIP3 H166483 5.795 11.003 10.061 0.7864 -0.1989 0.8265 + 3697TIP3 H266484 5.902 11.107 10.087 1.7831 -1.2963 1.2073 + 3698TIP3 OH266485 2.013 0.872 8.936 -0.0277 0.0123 -0.2421 + 3698TIP3 H166486 2.003 0.964 8.961 2.5032 0.1040 0.6378 + 3698TIP3 H266487 2.107 0.858 8.931 -0.3605 -2.4031 -0.9363 + 3699TIP3 OH266488 7.686 9.853 14.959 -0.2162 0.2803 0.1122 + 3699TIP3 H166489 7.601 9.881 14.925 -0.1541 -2.6013 -2.9402 + 3699TIP3 H266490 7.749 9.884 14.895 0.4544 -1.3906 -0.1018 + 3700TIP3 OH266491 0.432 10.314 10.669 0.1435 0.3892 -0.4278 + 3700TIP3 H166492 0.413 10.220 10.675 -1.0649 0.7004 1.1028 + 3700TIP3 H266493 0.500 10.320 10.602 1.6801 -1.7790 0.8072 + 3701TIP3 OH266494 4.948 0.705 10.339 -0.2456 0.1054 -0.0262 + 3701TIP3 H166495 4.958 0.738 10.249 0.1942 1.1641 0.3915 + 3701TIP3 H266496 4.917 0.615 10.328 3.1028 -1.0284 -1.3112 + 3702TIP3 OH266497 10.428 4.724 14.479 0.2637 -0.6693 -0.5839 + 3702TIP3 H166498 10.410 4.733 14.385 0.7826 0.5290 -0.5765 + 3702TIP3 H266499 10.415 4.630 14.496 0.6788 -1.0035 -1.9602 + 3703TIP3 OH266500 1.311 2.167 9.521 0.1345 0.5978 0.1178 + 3703TIP3 H166501 1.280 2.081 9.491 0.0578 1.0741 -1.2318 + 3703TIP3 H266502 1.295 2.166 9.615 1.6376 -1.4861 0.4306 + 3704TIP3 OH266503 4.225 2.069 8.306 0.3774 -0.0241 -0.6628 + 3704TIP3 H166504 4.179 2.013 8.244 2.6306 -1.1291 -1.4508 + 3704TIP3 H266505 4.265 2.137 8.252 0.6453 0.2313 -0.1535 + 3705TIP3 OH266506 4.714 2.807 13.666 -0.9381 -0.4575 0.3282 + 3705TIP3 H166507 4.770 2.845 13.598 1.1223 1.3171 2.7956 + 3705TIP3 H266508 4.641 2.868 13.675 -0.3378 0.2053 0.7923 + 3706TIP3 OH266509 0.871 1.844 12.854 -0.0101 -0.3611 0.0292 + 3706TIP3 H166510 0.793 1.824 12.803 -0.9742 2.9689 -0.0357 + 3706TIP3 H266511 0.854 1.805 12.940 -1.3882 -0.4132 -0.2423 + 3707TIP3 OH266512 10.265 8.543 11.891 -0.2965 -0.1828 -0.2649 + 3707TIP3 H166513 10.350 8.570 11.926 -0.6159 -1.4201 1.6357 + 3707TIP3 H266514 10.284 8.511 11.803 1.0659 0.3580 -0.1951 + 3708TIP3 OH266515 3.676 2.240 8.900 -0.2145 0.3467 -0.2818 + 3708TIP3 H166516 3.653 2.290 8.821 -0.5882 -2.1137 -1.8324 + 3708TIP3 H266517 3.600 2.251 8.958 -0.9829 0.2823 -1.2553 + 3709TIP3 OH266518 2.430 10.115 13.981 -0.2945 -0.1294 -0.1499 + 3709TIP3 H166519 2.387 10.030 13.976 -0.7832 0.1125 -0.2180 + 3709TIP3 H266520 2.443 10.140 13.889 -0.8275 0.1940 -0.1435 + 3710TIP3 OH266521 0.674 2.860 9.025 0.4048 -0.2132 -0.4312 + 3710TIP3 H166522 0.688 2.772 8.992 -0.6097 -1.0562 1.2880 + 3710TIP3 H266523 0.580 2.867 9.039 0.4042 1.3340 -1.0340 + 3711TIP3 OH266524 3.815 1.408 9.341 0.5817 -0.6667 0.2916 + 3711TIP3 H166525 3.808 1.355 9.262 2.0606 0.6080 -0.7431 + 3711TIP3 H266526 3.853 1.349 9.406 -0.5890 -1.7093 0.0681 + 3712TIP3 OH266527 4.047 2.317 9.254 0.3394 -0.0344 -0.5080 + 3712TIP3 H166528 3.970 2.316 9.311 -0.9096 1.1279 -2.0411 + 3712TIP3 H266529 4.073 2.226 9.245 -0.1180 -0.3249 1.0049 + 3713TIP3 OH266530 1.624 8.060 12.752 -0.0970 -0.5750 0.0312 + 3713TIP3 H166531 1.707 8.080 12.796 -0.7599 -0.2760 1.2120 + 3713TIP3 H266532 1.647 7.997 12.684 1.0271 -0.8872 0.6667 + 3714TIP3 OH266533 4.703 3.666 12.276 -0.3122 -0.0465 -0.1045 + 3714TIP3 H166534 4.654 3.610 12.336 -0.1020 0.6176 0.7142 + 3714TIP3 H266535 4.668 3.754 12.291 2.0101 0.7090 1.5757 + 3715TIP3 OH266536 6.145 11.325 14.620 -0.0726 -0.1506 -0.3235 + 3715TIP3 H166537 6.067 11.270 14.612 -1.6628 1.6968 1.3439 + 3715TIP3 H266538 6.122 11.406 14.573 0.8053 0.4375 0.2285 + 3716TIP3 OH266539 4.176 2.619 9.561 -0.1246 0.0932 0.2706 + 3716TIP3 H166540 4.219 2.583 9.639 1.7431 -0.8421 -1.1055 + 3716TIP3 H266541 4.246 2.662 9.513 -1.3754 1.2470 -0.5939 + 3717TIP3 OH266542 3.439 4.090 8.529 -0.0519 0.2718 0.0694 + 3717TIP3 H166543 3.359 4.039 8.522 0.4850 -0.5084 -0.5233 + 3717TIP3 H266544 3.433 4.132 8.614 -1.7359 1.3487 -0.5285 + 3718TIP3 OH266545 4.779 2.157 11.478 0.3663 -0.3773 -0.1566 + 3718TIP3 H166546 4.789 2.231 11.418 3.8831 -0.0796 0.5373 + 3718TIP3 H266547 4.768 2.197 11.564 -1.4237 -0.7743 -0.1625 + 3719TIP3 OH266548 7.347 7.775 9.086 0.3050 -0.2314 -0.2529 + 3719TIP3 H166549 7.367 7.754 8.995 1.2763 -1.9796 0.3191 + 3719TIP3 H266550 7.252 7.786 9.088 0.1423 -1.3221 -1.2647 + 3720TIP3 OH266551 7.387 10.317 15.123 0.7698 -0.0219 0.0756 + 3720TIP3 H166552 7.300 10.316 15.082 0.8818 -1.2792 -0.1862 + 3720TIP3 H266553 7.395 10.230 15.163 1.7831 0.1963 0.3745 + 3721TIP3 OH266554 7.700 7.001 9.486 -0.1486 0.3567 0.4850 + 3721TIP3 H166555 7.639 7.055 9.436 -0.8190 0.1093 1.0162 + 3721TIP3 H266556 7.675 7.015 9.577 -0.0725 -0.5252 0.6530 + 3722TIP3 OH266557 10.435 8.265 14.723 0.5379 0.2136 0.3205 + 3722TIP3 H166558 10.444 8.241 14.631 -1.3584 0.0910 0.1258 + 3722TIP3 H266559 10.399 8.353 14.722 0.4047 0.1742 0.9355 + 3723TIP3 OH266560 1.614 9.074 10.103 0.3844 -0.4817 -0.2169 + 3723TIP3 H166561 1.654 8.995 10.139 0.8032 0.7110 2.1042 + 3723TIP3 H266562 1.592 9.127 10.179 0.9148 2.0328 -1.6995 + 3724TIP3 OH266563 1.474 1.031 12.657 -0.7767 0.2010 -0.2473 + 3724TIP3 H166564 1.509 1.073 12.579 0.1512 -0.0484 0.0210 + 3724TIP3 H266565 1.383 1.012 12.636 -1.0168 1.6733 -0.6520 + 3725TIP3 OH266566 7.254 10.363 13.505 -0.1153 -0.2070 -0.6771 + 3725TIP3 H166567 7.334 10.406 13.477 0.3165 -1.4062 -1.3746 + 3725TIP3 H266568 7.184 10.426 13.486 0.6041 0.6706 -0.4697 + 3726TIP3 OH266569 6.325 5.903 9.807 0.3619 -0.1808 -0.1314 + 3726TIP3 H166570 6.313 5.974 9.871 0.0889 1.4252 -1.8813 + 3726TIP3 H266571 6.396 5.850 9.844 1.5474 1.7998 0.6166 + 3727TIP3 OH266572 1.827 1.774 8.845 -0.5356 -0.5498 0.3726 + 3727TIP3 H166573 1.798 1.856 8.804 -1.2946 -0.3910 1.2005 + 3727TIP3 H266574 1.872 1.801 8.925 -1.6630 -0.9691 1.1668 + 3728TIP3 OH266575 10.787 4.790 14.619 0.3527 0.2793 0.1968 + 3728TIP3 H166576 10.789 4.703 14.578 -2.5886 -0.3920 1.2137 + 3728TIP3 H266577 10.725 4.840 14.567 -0.7115 0.5674 1.6672 + 3729TIP3 OH266578 9.877 3.091 11.980 0.4459 -0.8277 -0.4434 + 3729TIP3 H166579 9.918 3.176 11.965 -0.5472 -0.2852 -0.1423 + 3729TIP3 H266580 9.916 3.061 12.063 -0.1096 -0.0849 0.1033 + 3730TIP3 OH266581 4.619 9.550 15.805 0.0426 0.0986 -0.2006 + 3730TIP3 H166582 4.676 9.486 15.763 1.9250 0.6666 1.3572 + 3730TIP3 H266583 4.621 9.626 15.746 0.9878 0.1456 -0.1123 + 3731TIP3 OH266584 2.297 3.652 8.296 0.2908 0.2187 -0.2473 + 3731TIP3 H166585 2.302 3.725 8.357 0.4404 -0.0477 0.0622 + 3731TIP3 H266586 2.323 3.689 8.211 -1.2895 0.9353 -0.4681 + 3732TIP3 OH266587 6.567 5.187 11.141 0.1513 0.5049 0.5170 + 3732TIP3 H166588 6.569 5.277 11.171 -1.8081 1.0218 -0.6598 + 3732TIP3 H266589 6.608 5.136 11.211 0.0286 2.1517 1.8331 + 3733TIP3 OH266590 5.008 2.403 10.945 -0.1116 0.9567 0.3897 + 3733TIP3 H166591 5.072 2.433 11.009 -1.6410 -0.7767 2.9307 + 3733TIP3 H266592 4.949 2.477 10.933 0.4261 1.4343 0.6183 + 3734TIP3 OH266593 10.726 6.013 8.392 0.2800 0.3339 -0.2088 + 3734TIP3 H166594 10.739 6.098 8.433 -1.8141 0.3973 0.4572 + 3734TIP3 H266595 10.634 6.013 8.366 -0.0877 -2.1127 0.7838 + 3735TIP3 OH266596 4.261 2.011 15.099 -0.2055 -0.2273 -0.4386 + 3735TIP3 H166597 4.274 1.987 15.008 -1.8198 -0.6911 -0.5866 + 3735TIP3 H266598 4.220 2.097 15.095 -0.9157 -0.5424 -0.2039 + 3736TIP3 OH266599 5.130 4.226 12.344 0.3902 -0.7143 -1.2800 + 3736TIP3 H166600 5.160 4.139 12.368 0.0674 -0.3313 0.7308 + 3736TIP3 H266601 5.150 4.234 12.251 1.6246 -2.4268 -1.2081 + 3737TIP3 OH266602 2.800 10.571 8.763 -0.3287 0.3303 0.1388 + 3737TIP3 H166603 2.776 10.479 8.762 -1.3542 0.5836 -1.6454 + 3737TIP3 H266604 2.742 10.610 8.829 -0.5671 -0.1170 0.1948 + 3738TIP3 OH266605 10.692 1.586 12.384 0.4256 -0.2688 -0.3094 + 3738TIP3 H166606 10.647 1.502 12.378 -0.7904 0.2871 0.7733 + 3738TIP3 H266607 10.761 1.571 12.449 0.7519 -0.6387 -0.7266 + 3739TIP3 OH266608 5.980 10.647 12.100 0.0952 0.3280 0.4709 + 3739TIP3 H166609 5.948 10.576 12.156 3.1992 0.4225 2.6913 + 3739TIP3 H266610 5.938 10.726 12.135 -0.0086 0.0690 0.9404 + 3740TIP3 OH266611 6.432 4.153 11.749 -0.0340 0.2112 0.2077 + 3740TIP3 H166612 6.377 4.094 11.697 -0.5548 1.1428 -0.3319 + 3740TIP3 H266613 6.491 4.194 11.685 0.4283 0.1559 0.5972 + 3741TIP3 OH266614 2.361 9.991 12.281 -0.5509 0.0960 -0.4532 + 3741TIP3 H166615 2.393 9.926 12.218 -0.3298 -0.1655 -0.0805 + 3741TIP3 H266616 2.399 9.963 12.365 -0.4246 0.7303 -0.2953 + 3742TIP3 OH266617 3.394 10.864 12.635 0.0590 -0.5479 0.4855 + 3742TIP3 H166618 3.301 10.881 12.621 0.6155 1.2563 -1.7232 + 3742TIP3 H266619 3.414 10.903 12.720 -1.0397 -0.1966 0.5879 + 3743TIP3 OH266620 0.538 0.160 13.153 0.1837 -0.2144 0.2562 + 3743TIP3 H166621 0.546 0.207 13.070 -0.9938 -1.0807 -0.3810 + 3743TIP3 H266622 0.514 0.071 13.128 0.5160 -0.6788 1.5060 + 3744TIP3 OH266623 9.258 1.578 10.734 -0.2830 0.0470 -0.3026 + 3744TIP3 H166624 9.233 1.612 10.648 0.6843 -0.7696 -0.9323 + 3744TIP3 H266625 9.309 1.649 10.773 -1.7003 0.8815 0.1111 + 3745TIP3 OH266626 9.165 1.339 10.047 -0.0498 -0.5330 0.2429 + 3745TIP3 H166627 9.131 1.265 9.997 -1.1181 -0.0240 0.1966 + 3745TIP3 H266628 9.144 1.318 10.138 -2.4388 0.7202 0.0574 + 3746TIP3 OH266629 6.050 8.770 7.559 0.5430 -0.7413 -0.1818 + 3746TIP3 H166630 5.972 8.797 7.607 -0.1835 -0.4287 -1.4863 + 3746TIP3 H266631 6.122 8.787 7.619 -0.2567 0.3424 0.5125 + 3747TIP3 OH266632 8.619 4.463 7.674 0.0193 0.2075 0.4749 + 3747TIP3 H166633 8.705 4.422 7.663 0.2869 1.0122 -0.4355 + 3747TIP3 H266634 8.558 4.401 7.634 0.0796 -0.6523 1.6456 + 3748TIP3 OH266635 6.018 11.230 12.467 0.3626 -0.0436 0.4034 + 3748TIP3 H166636 5.973 11.277 12.397 2.4031 1.2991 -0.0989 + 3748TIP3 H266637 5.997 11.138 12.450 -0.6874 0.3835 -0.8606 + 3749TIP3 OH266638 7.624 10.852 9.772 -0.3103 -0.4151 0.0766 + 3749TIP3 H166639 7.684 10.924 9.787 -0.3847 -0.1745 -0.7073 + 3749TIP3 H266640 7.620 10.844 9.676 0.3349 -1.9856 0.1475 + 3750TIP3 OH266641 1.733 5.809 14.741 0.6430 0.1133 -0.2166 + 3750TIP3 H166642 1.743 5.719 14.709 2.2562 0.5113 -0.9137 + 3750TIP3 H266643 1.703 5.800 14.831 1.2339 -1.1234 -0.1356 + 3751TIP3 OH266644 5.665 3.982 10.011 0.3171 0.3613 0.4111 + 3751TIP3 H166645 5.581 3.960 9.973 0.1464 0.2905 0.8244 + 3751TIP3 H266646 5.727 3.978 9.938 -0.2226 1.5689 -0.1420 + 3752TIP3 OH266647 5.004 5.815 9.267 -0.3493 -0.3025 -0.3824 + 3752TIP3 H166648 5.054 5.750 9.316 -0.9882 -1.0616 -0.7161 + 3752TIP3 H266649 5.039 5.899 9.296 -0.4630 -0.7398 1.1023 + 3753TIP3 OH266650 6.528 0.188 13.465 0.2566 0.0596 -0.0586 + 3753TIP3 H166651 6.557 0.176 13.556 -2.0311 0.7651 0.8224 + 3753TIP3 H266652 6.544 0.281 13.447 -1.8477 0.5949 0.6364 + 3754TIP3 OH266653 9.028 9.856 8.535 -0.1928 0.2767 0.2211 + 3754TIP3 H166654 8.975 9.926 8.496 0.4542 -0.7039 -2.6424 + 3754TIP3 H266655 9.043 9.885 8.625 -0.5170 3.4706 -0.6288 + 3755TIP3 OH266656 9.711 5.490 14.453 -0.2018 0.0061 -0.2407 + 3755TIP3 H166657 9.631 5.455 14.413 0.1454 0.9127 -1.7593 + 3755TIP3 H266658 9.765 5.412 14.468 -0.1569 -0.3371 -1.9715 + 3756TIP3 OH266659 10.077 8.536 13.871 0.3076 0.7984 -0.0518 + 3756TIP3 H166660 10.012 8.572 13.932 1.2579 2.0684 0.2441 + 3756TIP3 H266661 10.044 8.448 13.850 -1.7511 1.5604 -0.2765 + 3757TIP3 OH266662 3.154 9.499 10.846 0.0487 -0.4918 0.4901 + 3757TIP3 H166663 3.188 9.583 10.814 0.3089 -0.6180 0.4404 + 3757TIP3 H266664 3.201 9.433 10.797 -0.4667 -0.6644 0.2200 + 3758TIP3 OH266665 10.892 0.511 12.405 -0.1132 -0.4366 0.0135 + 3758TIP3 H166666 10.898 0.532 12.498 -0.5535 1.5345 -0.3624 + 3758TIP3 H266667 10.810 0.463 12.396 -0.4820 0.0918 0.5243 + 3759TIP3 OH266668 0.566 8.796 10.568 0.0426 -0.3475 -0.1092 + 3759TIP3 H166669 0.572 8.753 10.653 0.8311 -2.5010 -1.1614 + 3759TIP3 H266670 0.482 8.841 10.569 0.3377 0.2529 2.0241 + 3760TIP3 OH266671 9.300 8.005 10.059 0.3478 -0.5097 0.3774 + 3760TIP3 H166672 9.321 7.920 10.021 0.8515 -1.3914 2.4919 + 3760TIP3 H266673 9.363 8.065 10.020 0.6861 -1.3032 -0.3413 + 3761TIP3 OH266674 9.459 0.977 14.774 0.0602 0.2601 0.4479 + 3761TIP3 H166675 9.454 0.991 14.679 -0.5899 -0.7625 0.3215 + 3761TIP3 H266676 9.491 0.888 14.784 -0.3149 0.2005 1.1833 + 3762TIP3 OH266677 0.186 8.302 9.642 -0.2445 -0.4710 0.0719 + 3762TIP3 H166678 0.274 8.306 9.605 1.0216 -1.9548 2.6070 + 3762TIP3 H266679 0.136 8.251 9.579 0.7600 0.2273 -1.3265 + 3763TIP3 OH266680 0.139 3.844 13.398 0.4265 -0.1821 -0.3484 + 3763TIP3 H166681 0.200 3.772 13.415 -1.4530 -1.9769 -0.8004 + 3763TIP3 H266682 0.092 3.857 13.480 0.3007 0.0603 -0.4565 + 3764TIP3 OH266683 2.343 5.587 12.901 0.4087 -0.1540 -0.4509 + 3764TIP3 H166684 2.385 5.656 12.953 1.6065 -0.5243 -0.8903 + 3764TIP3 H266685 2.259 5.572 12.945 0.0200 1.7195 -0.4708 + 3765TIP3 OH266686 10.253 6.210 8.186 -0.0586 0.2798 -0.3285 + 3765TIP3 H166687 10.174 6.262 8.170 0.5921 1.1162 -0.9572 + 3765TIP3 H266688 10.308 6.228 8.110 1.3823 0.9702 0.8341 + 3766TIP3 OH266689 5.037 0.785 9.027 -0.2506 -0.6941 0.1032 + 3766TIP3 H166690 5.090 0.741 8.961 -0.4963 -0.2677 -0.3880 + 3766TIP3 H266691 5.100 0.838 9.077 -0.1215 -0.7219 -0.0298 + 3767TIP3 OH266692 9.257 1.709 15.716 -0.5102 -0.6998 -0.8532 + 3767TIP3 H166693 9.239 1.769 15.788 0.7672 -1.4651 0.1576 + 3767TIP3 H266694 9.267 1.765 15.639 0.3907 0.3759 0.0181 + 3768TIP3 OH266695 3.947 3.939 14.369 -0.1745 -0.0727 -0.2891 + 3768TIP3 H166696 3.992 3.884 14.304 -3.0985 -0.9680 -1.7715 + 3768TIP3 H266697 3.927 3.880 14.441 -1.0623 -0.3553 -0.7439 + 3769TIP3 OH266698 7.166 2.186 11.783 -0.6204 0.1590 -0.6256 + 3769TIP3 H166699 7.075 2.178 11.812 0.0461 -2.7335 1.0813 + 3769TIP3 H266700 7.188 2.100 11.749 1.8347 0.3614 0.2209 + 3770TIP3 OH266701 5.348 8.657 8.519 0.7073 -0.5731 0.2901 + 3770TIP3 H166702 5.371 8.617 8.603 1.6402 0.9317 0.7889 + 3770TIP3 H266703 5.385 8.598 8.453 0.5869 -1.3939 0.9357 + 3771TIP3 OH266704 8.257 4.710 7.551 -0.8864 0.0714 0.1681 + 3771TIP3 H166705 8.212 4.649 7.493 -1.3704 0.4793 0.1080 + 3771TIP3 H266706 8.265 4.790 7.500 -1.7891 0.6102 0.8237 + 3772TIP3 OH266707 11.473 7.244 13.492 -0.2488 -0.0262 0.4600 + 3772TIP3 H166708 11.448 7.320 13.545 0.9699 0.5395 0.2588 + 3772TIP3 H266709 11.549 7.274 13.441 1.0091 -1.6996 1.2335 + 3773TIP3 OH266710 8.889 4.162 13.345 -0.1309 -0.3071 0.3978 + 3773TIP3 H166711 8.931 4.146 13.430 0.2304 -1.9925 -0.0655 + 3773TIP3 H266712 8.960 4.191 13.289 -0.0380 -0.8241 0.2426 + 3774TIP3 OH266713 7.269 8.889 13.553 -0.0421 0.0591 0.6535 + 3774TIP3 H166714 7.284 8.978 13.522 1.6407 -0.6103 -0.6462 + 3774TIP3 H266715 7.219 8.899 13.633 -0.0571 2.1573 0.4257 + 3775TIP3 OH266716 10.920 1.950 8.993 0.4752 -0.6869 0.0087 + 3775TIP3 H166717 10.876 2.032 9.017 1.4274 0.2014 -1.1501 + 3775TIP3 H266718 11.007 1.977 8.965 1.5338 -2.3182 1.4888 + 3776TIP3 OH266719 3.864 5.550 11.246 0.0312 -0.4593 -0.6870 + 3776TIP3 H166720 3.840 5.606 11.319 -0.2381 -0.3874 -0.8270 + 3776TIP3 H266721 3.925 5.486 11.283 1.2586 0.6259 -0.7709 + 3777TIP3 OH266722 9.366 0.016 14.444 0.2932 -0.3297 0.1244 + 3777TIP3 H166723 9.301 0.059 14.500 -0.7219 -1.3749 -0.2185 + 3777TIP3 H266724 9.447 0.065 14.459 0.8207 -2.1550 4.5779 + 3778TIP3 OH266725 7.954 3.071 15.517 0.5031 -0.1009 0.4457 + 3778TIP3 H166726 8.049 3.059 15.510 0.3231 -0.9312 -0.8685 + 3778TIP3 H266727 7.923 2.990 15.558 0.4176 0.4479 1.4940 + 3779TIP3 OH266728 7.387 7.314 13.041 0.2067 0.6171 0.0395 + 3779TIP3 H166729 7.414 7.225 13.062 0.2250 0.0531 -2.1103 + 3779TIP3 H266730 7.446 7.342 12.971 -2.3664 0.6652 -2.3053 + 3780TIP3 OH266731 5.438 2.245 15.045 0.5672 -0.1788 -0.0670 + 3780TIP3 H166732 5.348 2.240 15.013 0.3629 0.0192 0.4586 + 3780TIP3 H266733 5.473 2.156 15.034 0.3799 -0.2024 -0.4746 + 3781TIP3 OH266734 11.594 8.845 11.882 -0.1785 0.3205 0.2913 + 3781TIP3 H166735 11.533 8.883 11.945 -1.7336 1.0388 -1.5737 + 3781TIP3 H266736 11.572 8.886 11.799 3.1006 0.9018 -0.4561 + 3782TIP3 OH266737 8.602 10.453 15.710 -0.5638 -0.3810 -0.0926 + 3782TIP3 H166738 8.561 10.475 15.626 -1.4936 -1.4678 0.0669 + 3782TIP3 H266739 8.538 10.399 15.755 0.1114 -0.1741 1.1502 + 3783TIP3 OH266740 7.337 3.931 13.865 -0.1252 0.1442 -0.3666 + 3783TIP3 H166741 7.406 3.877 13.825 0.4994 -1.0539 2.1189 + 3783TIP3 H266742 7.267 3.932 13.800 1.1050 -1.0530 -1.7946 + 3784TIP3 OH266743 9.114 4.863 12.970 -0.3716 0.0258 0.0257 + 3784TIP3 H166744 9.148 4.858 13.059 -0.3073 -2.0964 -0.0576 + 3784TIP3 H266745 9.129 4.954 12.943 0.4421 0.4709 1.8320 + 3785TIP3 OH266746 8.418 3.337 10.154 0.0424 -0.1168 -0.1593 + 3785TIP3 H166747 8.407 3.426 10.119 1.0204 0.8761 1.8773 + 3785TIP3 H266748 8.334 3.294 10.136 0.1903 0.5088 -2.9139 + 3786TIP3 OH266749 7.901 4.037 10.942 -0.0964 0.0007 0.2363 + 3786TIP3 H166750 7.865 4.106 10.997 -0.7273 1.6596 -2.0935 + 3786TIP3 H266751 7.994 4.059 10.934 -0.3337 0.7129 -0.6514 + 3787TIP3 OH266752 10.209 10.932 8.847 0.2465 0.5212 -0.5318 + 3787TIP3 H166753 10.267 11.003 8.819 0.8224 0.5327 0.6310 + 3787TIP3 H266754 10.269 10.859 8.866 -0.2966 -0.1215 -1.2494 + 3788TIP3 OH266755 10.756 9.241 11.164 -0.5086 -0.1875 -0.6253 + 3788TIP3 H166756 10.666 9.271 11.168 -0.3828 0.3312 -1.5141 + 3788TIP3 H266757 10.806 9.317 11.134 0.2820 -0.3590 0.1951 + 3789TIP3 OH266758 11.406 0.878 11.385 0.5140 0.1373 -0.0109 + 3789TIP3 H166759 11.353 0.943 11.339 -0.9417 0.6380 2.2468 + 3789TIP3 H266760 11.344 0.814 11.417 1.5884 -0.7028 0.4671 + 3790TIP3 OH266761 2.648 8.911 14.780 -0.4234 -0.3067 -0.2475 + 3790TIP3 H166762 2.697 8.830 14.795 -1.9321 -1.1025 0.6066 + 3790TIP3 H266763 2.629 8.910 14.687 -2.6544 -2.3199 0.1400 + 3791TIP3 OH266764 5.378 1.858 12.065 -0.4864 -0.2161 -0.6808 + 3791TIP3 H166765 5.424 1.941 12.053 1.4011 -0.8813 1.2059 + 3791TIP3 H266766 5.376 1.818 11.979 1.5620 0.3610 -1.0470 + 3792TIP3 OH266767 7.074 10.575 12.467 -0.1178 0.0004 -0.0048 + 3792TIP3 H166768 7.094 10.630 12.392 0.8900 -0.0754 0.1973 + 3792TIP3 H266769 7.109 10.489 12.444 0.1625 -0.0321 0.5303 + 3793TIP3 OH266770 1.166 4.190 11.928 -0.4505 -0.1062 -0.1735 + 3793TIP3 H166771 1.138 4.122 11.990 1.7176 -0.6994 0.2492 + 3793TIP3 H266772 1.172 4.269 11.981 0.1415 -0.3304 0.1114 + 3794TIP3 OH266773 0.891 5.473 10.644 0.2182 0.9848 -0.5661 + 3794TIP3 H166774 0.825 5.413 10.610 1.9831 -1.3648 -0.0418 + 3794TIP3 H266775 0.930 5.513 10.566 0.2852 0.0521 -1.0178 + 3795TIP3 OH266776 4.906 4.362 8.854 0.0718 -0.1402 0.0983 + 3795TIP3 H166777 4.824 4.323 8.882 -1.7622 1.6631 -2.2622 + 3795TIP3 H266778 4.930 4.421 8.925 -1.0690 -0.1833 0.5431 + 3796TIP3 OH266779 11.341 9.097 14.004 0.0322 0.2832 -0.0975 + 3796TIP3 H166780 11.347 9.175 14.059 -0.6332 0.0954 0.2527 + 3796TIP3 H266781 11.273 9.117 13.940 0.3540 0.2571 -0.4523 + 3797TIP3 OH266782 11.320 0.055 7.690 0.6692 0.5415 -0.3860 + 3797TIP3 H166783 11.225 0.052 7.705 0.3205 -0.3372 -2.4671 + 3797TIP3 H266784 11.345 -0.036 7.677 2.0373 0.6442 1.2119 + 3798TIP3 OH266785 5.480 0.343 9.193 0.5391 -0.6517 -0.0523 + 3798TIP3 H166786 5.478 0.247 9.191 1.3594 -0.6824 0.2668 + 3798TIP3 H266787 5.566 0.364 9.228 0.5579 0.2149 -0.6079 + 3799TIP3 OH266788 9.178 10.201 13.729 0.0759 -0.4231 0.1123 + 3799TIP3 H166789 9.261 10.160 13.706 -0.5513 -1.7080 0.0287 + 3799TIP3 H266790 9.162 10.175 13.820 -0.9263 -1.4463 -0.3282 + 3800TIP3 OH266791 6.567 4.177 14.752 0.1091 -0.0181 0.0986 + 3800TIP3 H166792 6.662 4.182 14.758 0.0855 1.2088 -0.2730 + 3800TIP3 H266793 6.545 4.094 14.794 1.4666 -1.1235 -1.2289 + 3801TIP3 OH266794 6.874 8.744 14.943 -0.2447 -0.3801 -0.3520 + 3801TIP3 H166795 6.899 8.832 14.913 -1.8829 0.5006 0.6946 + 3801TIP3 H266796 6.809 8.715 14.879 0.3216 -0.8502 -0.7152 + 3802TIP3 OH266797 3.571 9.131 11.716 -0.2247 0.4389 0.0857 + 3802TIP3 H166798 3.523 9.079 11.780 1.0830 -2.2751 -1.0086 + 3802TIP3 H266799 3.572 9.077 11.637 1.7118 1.8810 -0.9464 + 3803TIP3 OH266800 7.836 1.621 15.108 0.1261 -0.2041 -0.5323 + 3803TIP3 H166801 7.749 1.609 15.146 0.2015 0.4946 -0.1256 + 3803TIP3 H266802 7.836 1.566 15.030 -0.9525 0.3678 -0.9534 + 3804TIP3 OH266803 2.128 6.059 10.576 -0.4255 -0.4611 0.5463 + 3804TIP3 H166804 2.148 6.090 10.488 2.9475 1.2959 1.7557 + 3804TIP3 H266805 2.207 6.014 10.604 -1.8003 -1.9327 2.3562 + 3805TIP3 OH266806 3.482 7.852 14.724 0.5100 -0.5020 -0.1743 + 3805TIP3 H166807 3.559 7.817 14.679 0.8021 0.2649 -0.2697 + 3805TIP3 H266808 3.453 7.925 14.670 1.1125 0.6998 1.0758 + 3806TIP3 OH266809 3.519 5.190 10.972 0.0470 -0.3538 -0.5825 + 3806TIP3 H166810 3.546 5.128 10.904 0.0511 -0.1379 -0.7799 + 3806TIP3 H266811 3.432 5.219 10.945 0.2482 0.1037 -0.7604 + 3807TIP3 OH266812 8.184 3.713 13.814 -0.2551 0.1208 -0.1132 + 3807TIP3 H166813 8.115 3.649 13.797 0.0146 -0.0170 -0.6855 + 3807TIP3 H266814 8.264 3.661 13.819 -0.0233 0.4181 -0.6557 + 3808TIP3 OH266815 9.208 4.246 10.477 0.3761 -0.6478 -0.4849 + 3808TIP3 H166816 9.115 4.263 10.466 0.3931 0.1176 0.4172 + 3808TIP3 H266817 9.212 4.175 10.541 0.4283 0.3984 0.7003 + 3809TIP3 OH266818 3.437 11.274 10.861 0.5156 0.8408 0.2156 + 3809TIP3 H166819 3.480 11.354 10.830 1.6122 0.2431 0.1451 + 3809TIP3 H266820 3.482 11.204 10.814 0.7850 0.0552 1.5945 + 3810TIP3 OH266821 1.919 11.365 14.519 0.0722 -0.5120 0.3970 + 3810TIP3 H166822 2.012 11.379 14.498 0.2437 -0.6039 1.0746 + 3810TIP3 H266823 1.872 11.410 14.449 0.6271 0.6928 0.7789 + 3811TIP3 OH266824 8.014 0.772 9.968 -0.3187 -0.0999 -0.4951 + 3811TIP3 H166825 7.984 0.681 9.973 0.3852 -0.3195 -0.1560 + 3811TIP3 H266826 7.999 0.808 10.055 1.1042 -0.4455 -0.0882 + 3812TIP3 OH266827 2.653 3.678 11.894 -0.0432 -0.3065 -0.1010 + 3812TIP3 H166828 2.659 3.599 11.949 -1.3108 -1.6639 -1.8034 + 3812TIP3 H266829 2.563 3.707 11.903 -0.0349 -0.0482 -0.7672 + 3813TIP3 OH266830 3.914 2.619 9.547 0.0681 0.1828 -0.5144 + 3813TIP3 H166831 3.901 2.524 9.552 0.8615 -0.0418 -2.1111 + 3813TIP3 H266832 4.009 2.630 9.542 0.0726 1.1704 0.9323 + 3814TIP3 OH266833 8.218 3.690 9.646 -0.3980 -0.0958 -0.4977 + 3814TIP3 H166834 8.251 3.746 9.575 0.1144 -1.0446 -1.0309 + 3814TIP3 H266835 8.124 3.682 9.629 -0.3369 -0.0339 -0.8679 + 3815TIP3 OH266836 0.040 10.637 14.748 0.2114 0.8078 0.0610 + 3815TIP3 H166837 0.092 10.570 14.703 0.6955 2.6128 -2.2377 + 3815TIP3 H266838 0.093 10.660 14.825 0.2491 -1.0794 0.6410 + 3816TIP3 OH266839 11.464 2.681 15.284 -0.0253 0.2936 -0.0656 + 3816TIP3 H166840 11.533 2.745 15.268 0.7782 -0.6457 -0.4864 + 3816TIP3 H266841 11.496 2.630 15.358 -1.6313 1.6846 1.6937 + 3817TIP3 OH266842 7.015 7.227 13.276 -0.4376 -0.3757 -0.4695 + 3817TIP3 H166843 7.077 7.155 13.290 0.4239 0.4929 0.3787 + 3817TIP3 H266844 7.026 7.249 13.183 -0.4075 -1.0567 -0.6367 + 3818TIP3 OH266845 2.659 9.737 8.691 -0.0985 -0.3658 0.0556 + 3818TIP3 H166846 2.567 9.717 8.711 0.4517 -1.0330 2.2160 + 3818TIP3 H266847 2.704 9.654 8.704 1.1620 0.5066 1.5943 + 3819TIP3 OH266848 10.111 2.798 10.280 0.5834 1.0592 0.1151 + 3819TIP3 H166849 10.122 2.754 10.196 -0.7576 0.5073 0.2037 + 3819TIP3 H266850 10.132 2.890 10.262 0.8408 0.8458 -0.6931 + 3820TIP3 OH266851 10.915 2.605 10.648 0.5215 0.2159 0.5112 + 3820TIP3 H166852 10.940 2.614 10.740 -0.9936 -1.7670 1.1886 + 3820TIP3 H266853 10.997 2.614 10.599 1.2674 1.9515 1.9686 + 3821TIP3 OH266854 9.458 11.148 14.459 0.8790 0.0352 0.3667 + 3821TIP3 H166855 9.513 11.124 14.385 0.1891 -2.6034 0.6324 + 3821TIP3 H266856 9.386 11.197 14.420 0.6221 -1.1489 -0.7109 + 3822TIP3 OH266857 2.309 4.858 8.458 0.4110 0.4019 -0.2741 + 3822TIP3 H166858 2.393 4.865 8.412 -0.3379 0.6832 -1.6647 + 3822TIP3 H266859 2.307 4.933 8.517 1.2274 0.2729 -0.0769 + 3823TIP3 OH266860 11.409 5.780 12.379 -0.5135 -0.4206 -0.2701 + 3823TIP3 H166861 11.436 5.809 12.292 0.1230 -0.3568 -0.0568 + 3823TIP3 H266862 11.371 5.858 12.420 -2.3079 -0.8409 -1.0579 + 3824TIP3 OH266863 7.001 0.279 10.019 -0.4871 -0.4863 -0.4132 + 3824TIP3 H166864 7.020 0.361 9.975 -0.2668 0.1532 0.8266 + 3824TIP3 H266865 7.066 0.218 9.984 -0.8998 -0.2530 -1.6269 + 3825TIP3 OH266866 0.823 8.887 15.543 0.3422 0.2209 0.5162 + 3825TIP3 H166867 0.820 8.802 15.587 -0.5618 1.5014 3.1139 + 3825TIP3 H266868 0.746 8.933 15.575 0.1713 1.6558 -1.7462 + 3826TIP3 OH266869 3.248 3.707 7.788 0.2841 0.1302 0.3047 + 3826TIP3 H166870 3.319 3.755 7.831 0.0900 -0.2485 1.0621 + 3826TIP3 H266871 3.293 3.641 7.735 0.5808 1.5035 -1.2516 + 3827TIP3 OH266872 0.238 8.637 13.917 -0.4462 0.3421 0.4847 + 3827TIP3 H166873 0.259 8.643 13.824 1.9762 -0.5710 0.8910 + 3827TIP3 H266874 0.236 8.543 13.935 -0.1255 0.5150 1.4865 + 3828TIP3 OH266875 6.916 7.735 10.172 -0.0957 -0.0599 0.3469 + 3828TIP3 H166876 6.830 7.695 10.160 0.0480 -0.3512 0.2618 + 3828TIP3 H266877 6.976 7.660 10.176 0.3116 0.1844 -0.8962 + 3829TIP3 OH266878 2.139 8.226 13.069 -0.2283 0.3311 -0.3646 + 3829TIP3 H166879 2.193 8.287 13.018 -1.0846 1.0473 -0.4309 + 3829TIP3 H266880 2.077 8.191 13.005 -0.0304 -0.2709 -0.2282 + 3830TIP3 OH266881 11.364 2.841 12.269 -0.3605 -0.6665 0.4448 + 3830TIP3 H166882 11.296 2.907 12.254 -0.2961 -0.0247 2.7077 + 3830TIP3 H266883 11.406 2.831 12.183 -0.2266 2.3994 0.0285 + 3831TIP3 OH266884 3.034 10.373 10.666 0.1511 0.1826 0.4705 + 3831TIP3 H166885 2.989 10.291 10.641 -2.4096 0.9685 2.0712 + 3831TIP3 H266886 3.097 10.388 10.596 1.2711 -3.5045 0.4451 + 3832TIP3 OH266887 5.987 8.849 15.495 -0.6315 0.2885 -0.1186 + 3832TIP3 H166888 6.053 8.781 15.505 -0.9945 0.0851 1.0310 + 3832TIP3 H266889 5.919 8.808 15.440 -0.7866 -0.2562 0.4538 + 3833TIP3 OH266890 8.698 3.939 10.629 0.4155 0.4144 -0.2148 + 3833TIP3 H166891 8.730 4.006 10.569 1.5403 1.0051 0.9697 + 3833TIP3 H266892 8.671 3.867 10.573 0.3583 1.3679 -1.4666 + 3834TIP3 OH266893 1.762 4.485 14.223 0.1894 -0.0286 -0.8431 + 3834TIP3 H166894 1.690 4.495 14.161 0.0835 -2.7914 -1.3009 + 3834TIP3 H266895 1.720 4.464 14.306 0.4288 -1.1078 -0.9825 + 3835TIP3 OH266896 10.535 3.447 10.608 0.2245 -0.5129 -0.1133 + 3835TIP3 H166897 10.458 3.393 10.625 -0.0516 0.2403 1.2194 + 3835TIP3 H266898 10.570 3.466 10.696 -0.3664 2.3990 -0.3926 + 3836TIP3 OH266899 1.244 1.749 13.939 0.0555 0.0424 0.1069 + 3836TIP3 H166900 1.340 1.748 13.934 0.0927 0.4512 0.6582 + 3836TIP3 H266901 1.224 1.829 13.987 -0.4399 -1.6343 2.8777 + 3837TIP3 OH266902 7.606 3.581 10.559 0.6616 0.1833 -0.6202 + 3837TIP3 H166903 7.695 3.617 10.561 0.7513 0.1480 -2.2433 + 3837TIP3 H266904 7.598 3.533 10.641 1.3122 2.0568 0.6225 + 3838TIP3 OH266905 1.246 5.574 8.030 -0.2985 0.0257 0.1188 + 3838TIP3 H166906 1.222 5.538 7.945 1.5489 0.2022 -0.5111 + 3838TIP3 H266907 1.319 5.633 8.012 0.6537 -0.5268 1.9042 + 3839TIP3 OH266908 7.339 6.339 12.412 -0.7263 -0.0168 0.0292 + 3839TIP3 H166909 7.397 6.268 12.442 -0.7087 0.3794 0.9622 + 3839TIP3 H266910 7.360 6.349 12.319 -1.1521 -1.6287 -0.2707 + 3840TIP3 OH266911 7.871 8.651 10.940 0.2905 0.1854 0.1694 + 3840TIP3 H166912 7.835 8.613 11.020 -1.3377 -0.8788 -1.0213 + 3840TIP3 H266913 7.815 8.727 10.921 1.4662 1.2325 0.6921 + 3841TIP3 OH266914 11.497 5.426 11.440 -0.3427 -0.3186 -0.0009 + 3841TIP3 H166915 11.428 5.362 11.424 0.0655 -0.4890 -1.2235 + 3841TIP3 H266916 11.546 5.429 11.358 0.9734 -0.0346 0.7652 + 3842TIP3 OH266917 3.653 11.060 11.397 -0.0801 0.2608 -0.2632 + 3842TIP3 H166918 3.648 11.066 11.301 0.7188 1.2337 -0.2632 + 3842TIP3 H266919 3.648 11.151 11.427 0.4773 0.0308 0.5703 + 3843TIP3 OH266920 5.315 1.817 14.357 -0.1713 0.2275 0.2937 + 3843TIP3 H166921 5.406 1.840 14.375 -0.0172 0.9965 -1.2685 + 3843TIP3 H266922 5.264 1.872 14.417 0.3766 -1.2897 2.2438 + 3844TIP3 OH266923 6.614 3.739 12.316 -0.0014 0.4713 -0.6082 + 3844TIP3 H166924 6.631 3.832 12.332 0.5775 0.3474 -0.4550 + 3844TIP3 H266925 6.521 3.728 12.332 -0.2072 1.1569 -1.2890 + 3845TIP3 OH266926 1.618 7.800 9.047 0.0168 0.4133 -0.0359 + 3845TIP3 H166927 1.630 7.871 9.109 -0.5598 0.5061 -0.0288 + 3845TIP3 H266928 1.625 7.841 8.961 -2.1155 0.8271 -0.0588 + 3846TIP3 OH266929 6.536 1.926 12.400 -0.0529 0.0493 -0.1603 + 3846TIP3 H166930 6.508 1.998 12.457 -0.8731 -1.3176 1.2464 + 3846TIP3 H266931 6.517 1.847 12.451 0.5318 -1.1795 -1.7815 + 3847TIP3 OH266932 10.795 8.911 8.407 0.0281 0.1904 -0.2244 + 3847TIP3 H166933 10.770 9.003 8.395 -0.3592 -0.0033 -0.9186 + 3847TIP3 H266934 10.746 8.863 8.340 -0.1769 -0.5956 0.4699 + 3848TIP3 OH266935 11.109 6.232 13.389 -0.0790 -0.2300 -0.0899 + 3848TIP3 H166936 11.055 6.175 13.335 0.5888 0.7881 -1.9091 + 3848TIP3 H266937 11.059 6.241 13.471 -0.3850 -3.0193 0.1366 + 3849TIP3 OH266938 8.917 9.282 12.881 -0.1647 0.1699 -0.6101 + 3849TIP3 H166939 8.936 9.231 12.960 -0.3067 1.6717 0.4306 + 3849TIP3 H266940 8.822 9.294 12.882 -0.2210 -0.1934 -1.2657 + 3850TIP3 OH266941 1.017 10.249 10.071 0.1349 0.3981 -0.0517 + 3850TIP3 H166942 0.952 10.214 10.011 -0.6920 0.1197 0.9827 + 3850TIP3 H266943 1.070 10.308 10.017 -1.7079 1.5768 -0.6774 + 3851TIP3 OH266944 5.444 8.125 10.238 0.5158 -0.1401 -0.4952 + 3851TIP3 H166945 5.372 8.132 10.175 0.2023 1.2382 -0.0160 + 3851TIP3 H266946 5.417 8.179 10.312 1.6867 -0.2745 0.0541 + 3852TIP3 OH266947 1.829 2.230 13.239 0.0715 0.4251 -0.2625 + 3852TIP3 H166948 1.843 2.196 13.327 -0.8694 0.5583 -0.0451 + 3852TIP3 H266949 1.901 2.291 13.224 0.3652 0.2240 0.3233 + 3853TIP3 OH266950 4.103 7.739 12.338 0.5584 0.4683 0.2364 + 3853TIP3 H166951 4.122 7.751 12.431 0.7686 0.4171 0.1999 + 3853TIP3 H266952 4.187 7.717 12.299 0.4401 0.3291 0.0595 + 3854TIP3 OH266953 1.128 3.507 10.601 -0.6378 0.2345 -0.4703 + 3854TIP3 H166954 1.198 3.543 10.547 -2.2393 1.3662 -1.9252 + 3854TIP3 H266955 1.108 3.577 10.663 -0.2361 -0.2327 0.1920 + 3855TIP3 OH266956 0.321 1.154 12.637 -0.5899 0.3614 0.3628 + 3855TIP3 H166957 0.332 1.122 12.548 4.3753 -0.9017 1.1427 + 3855TIP3 H266958 0.346 1.247 12.632 -0.9643 0.4648 0.3667 + 3856TIP3 OH266959 1.160 0.171 10.242 0.2513 0.1270 0.6670 + 3856TIP3 H166960 1.154 0.259 10.280 1.0644 0.1509 0.7497 + 3856TIP3 H266961 1.250 0.165 10.209 -0.0485 -0.3733 -0.0772 + 3857TIP3 OH266962 8.393 4.680 10.717 0.2935 -0.8156 0.3155 + 3857TIP3 H166963 8.306 4.664 10.680 -0.0787 -0.3329 0.9664 + 3857TIP3 H266964 8.438 4.730 10.649 -0.5674 0.5343 0.6794 + 3858TIP3 OH266965 9.663 2.889 13.571 0.0480 -0.2129 0.3063 + 3858TIP3 H166966 9.719 2.939 13.511 -1.1632 -0.5814 -1.2048 + 3858TIP3 H266967 9.698 2.800 13.568 -0.6504 -0.4770 -0.7547 + 3859TIP3 OH266968 9.244 3.183 10.041 0.3493 0.1232 -0.0837 + 3859TIP3 H166969 9.169 3.167 10.098 0.8016 -0.4356 0.3675 + 3859TIP3 H266970 9.206 3.211 9.957 -0.3160 1.3558 0.6020 + 3860TIP3 OH266971 9.304 7.457 14.372 0.0374 -0.1162 -0.3983 + 3860TIP3 H166972 9.397 7.476 14.377 -0.0336 -0.1288 2.1317 + 3860TIP3 H266973 9.264 7.518 14.433 -1.5280 -0.7180 -0.7689 + 3861TIP3 OH266974 11.241 11.437 13.092 -0.0078 -0.4007 -0.4635 + 3861TIP3 H166975 11.248 11.375 13.163 -1.6609 1.3927 1.4066 + 3861TIP3 H266976 11.174 11.400 13.034 -1.4558 -0.1205 0.9702 + 3862TIP3 OH266977 10.360 5.319 7.328 -0.3460 -0.9020 -0.3612 + 3862TIP3 H166978 10.366 5.405 7.287 0.1040 -0.4787 0.5700 + 3862TIP3 H266979 10.416 5.325 7.406 -1.9377 -1.3594 0.8706 + 3863TIP3 OH266980 1.636 7.548 12.571 -0.6062 0.2236 -0.1209 + 3863TIP3 H166981 1.673 7.471 12.527 -0.9428 -1.7104 2.6761 + 3863TIP3 H266982 1.592 7.512 12.648 -2.0770 3.1360 0.5557 + 3864TIP3 OH266983 10.982 11.037 11.747 0.6037 -0.3208 -0.1562 + 3864TIP3 H166984 10.952 11.127 11.759 -1.8705 -1.1661 0.4264 + 3864TIP3 H266985 11.077 11.042 11.759 0.8305 2.5081 -2.0497 + 3865TIP3 OH266986 3.068 4.832 11.849 0.0298 -0.1521 0.0910 + 3865TIP3 H166987 3.016 4.752 11.840 2.1717 -1.7077 0.7383 + 3865TIP3 H266988 3.117 4.838 11.768 -0.3405 0.7039 -0.0756 + 3866TIP3 OH266989 0.548 3.121 9.439 -0.1048 -0.3637 0.8761 + 3866TIP3 H166990 0.454 3.123 9.456 -0.0459 -0.7922 1.2570 + 3866TIP3 H266991 0.588 3.135 9.525 0.1798 0.1695 0.6627 + 3867TIP3 OH266992 6.469 0.843 12.488 -0.3020 -0.1719 -0.4152 + 3867TIP3 H166993 6.527 0.845 12.564 -0.2167 0.2519 -0.4856 + 3867TIP3 H266994 6.463 0.751 12.464 -1.0886 -0.4285 0.6799 + 3868TIP3 OH266995 6.250 9.668 10.009 0.0696 -0.4424 -0.4550 + 3868TIP3 H166996 6.266 9.734 9.942 -1.2590 1.1420 0.7305 + 3868TIP3 H266997 6.338 9.643 10.039 0.6338 -0.2875 -1.8863 + 3869TIP3 OH266998 8.347 7.890 14.380 0.2979 0.0222 -0.6659 + 3869TIP3 H166999 8.252 7.884 14.388 0.3646 -1.1051 -0.5069 + 3869TIP3 H267000 8.379 7.807 14.415 1.4083 0.7846 0.1999 + 3870TIP3 OH267001 1.960 8.694 14.738 0.0946 0.0693 0.1998 + 3870TIP3 H167002 1.915 8.621 14.781 0.1906 -0.5276 -0.6973 + 3870TIP3 H267003 2.052 8.669 14.737 -0.0362 -0.3994 -1.2672 + 3871TIP3 OH267004 6.125 2.786 9.720 0.3996 0.3642 0.1780 + 3871TIP3 H167005 6.184 2.785 9.796 -0.9599 -1.9940 1.3079 + 3871TIP3 H267006 6.065 2.713 9.735 -0.8132 0.6915 -2.5120 + 3872TIP3 OH267007 10.451 11.471 10.622 0.6890 0.1340 -0.0834 + 3872TIP3 H167008 10.441 11.566 10.620 0.7160 0.1354 -0.2191 + 3872TIP3 H267009 10.491 11.452 10.707 2.8981 0.4752 -0.9546 + 3873TIP3 OH267010 4.143 6.433 11.703 -0.0031 0.0517 -0.1848 + 3873TIP3 H167011 4.111 6.517 11.671 -1.7148 -0.2764 0.5425 + 3873TIP3 H267012 4.205 6.455 11.773 0.2018 0.6984 -0.5654 + 3874TIP3 OH267013 11.090 9.654 14.841 0.2891 0.3755 0.3040 + 3874TIP3 H167014 11.025 9.628 14.906 0.2593 -0.3038 0.0171 + 3874TIP3 H267015 11.040 9.699 14.773 -0.1081 -1.2877 -0.5533 + 3875TIP3 OH267016 6.526 3.904 14.865 -0.4691 0.2466 -0.2573 + 3875TIP3 H167017 6.531 3.896 14.961 -0.6419 -0.1682 -0.2781 + 3875TIP3 H267018 6.594 3.845 14.832 -0.8638 -0.1336 -0.3999 + 3876TIP3 OH267019 3.357 10.789 8.671 -0.1384 -0.2162 0.0319 + 3876TIP3 H167020 3.412 10.844 8.727 -0.4611 -1.1123 1.2640 + 3876TIP3 H267021 3.270 10.792 8.711 -0.2276 -1.3619 -0.0420 + 3877TIP3 OH267022 5.581 8.421 13.919 0.3784 -0.5583 -0.0518 + 3877TIP3 H167023 5.508 8.468 13.878 1.1987 -1.1534 -2.3295 + 3877TIP3 H267024 5.657 8.476 13.904 0.9497 -1.4931 -0.6927 + 3878TIP3 OH267025 7.049 6.522 11.976 -0.6963 -0.2207 0.2386 + 3878TIP3 H167026 7.016 6.433 11.962 -1.0492 -0.2502 1.1792 + 3878TIP3 H267027 6.984 6.562 12.034 -0.6176 0.7035 -0.3041 + 3879TIP3 OH267028 3.022 1.080 13.257 0.0234 -0.0496 0.0284 + 3879TIP3 H167029 2.944 1.125 13.289 -0.0832 0.1213 -0.4744 + 3879TIP3 H267030 3.001 0.987 13.264 -0.3670 -0.0005 -0.4524 + 3880TIP3 OH267031 4.023 0.919 9.194 0.2681 -0.7690 0.1862 + 3880TIP3 H167032 3.971 0.983 9.145 2.0246 -0.1628 -0.9793 + 3880TIP3 H267033 4.112 0.954 9.192 1.2996 -3.2502 -0.4929 + 3881TIP3 OH267034 1.256 4.021 15.217 -0.1187 -0.6080 0.1239 + 3881TIP3 H167035 1.345 4.000 15.247 -0.4451 -0.0737 1.5784 + 3881TIP3 H267036 1.213 4.058 15.295 -1.2949 0.1168 -0.8344 + 3882TIP3 OH267037 5.241 10.505 13.887 0.1076 -0.1877 -0.0601 + 3882TIP3 H167038 5.332 10.519 13.915 0.2774 -0.6705 -0.3638 + 3882TIP3 H267039 5.198 10.588 13.905 0.3884 -0.2485 0.9553 + 3883TIP3 OH267040 -0.016 1.258 11.246 0.0277 0.5570 -0.3286 + 3883TIP3 H167041 0.025 1.220 11.168 0.1772 -1.4683 0.6650 + 3883TIP3 H267042 0.049 1.247 11.315 -1.0584 -0.0403 0.6320 + 3884TIP3 OH267043 2.931 11.609 8.606 -0.3783 0.3120 -0.1959 + 3884TIP3 H167044 2.972 11.696 8.600 0.6780 -0.1205 0.4624 + 3884TIP3 H267045 2.861 11.620 8.671 0.3382 0.4667 0.5693 + 3885TIP3 OH267046 0.244 3.665 8.811 0.2581 -0.3429 -0.4106 + 3885TIP3 H167047 0.323 3.628 8.851 0.8581 -0.0898 -1.3208 + 3885TIP3 H267048 0.240 3.754 8.844 0.4887 -0.2834 -0.5369 + 3886TIP3 OH267049 8.920 5.214 11.957 0.2953 -0.4986 0.1710 + 3886TIP3 H167050 8.964 5.159 11.892 -0.3926 -0.9033 0.0312 + 3886TIP3 H267051 8.833 5.230 11.920 0.7827 1.5054 -0.2351 + 3887TIP3 OH267052 4.935 7.361 11.882 0.7644 -0.1607 0.5367 + 3887TIP3 H167053 4.994 7.432 11.904 -0.0130 0.5093 0.5136 + 3887TIP3 H267054 4.954 7.292 11.946 1.2147 0.2423 0.8332 + 3888TIP3 OH267055 1.532 3.592 9.668 -0.1680 -0.0037 0.1058 + 3888TIP3 H167056 1.588 3.604 9.592 -1.0738 -0.8395 -0.7303 + 3888TIP3 H267057 1.564 3.512 9.710 -0.8896 -0.6620 -0.5543 + 3889TIP3 OH267058 8.647 7.910 14.342 0.1177 0.4592 -0.5583 + 3889TIP3 H167059 8.649 7.982 14.280 0.1284 0.8229 -0.1367 + 3889TIP3 H267060 8.652 7.831 14.288 1.3073 0.7967 -0.9611 + 3890TIP3 OH267061 7.746 4.042 15.618 -0.7064 -0.0768 -0.8328 + 3890TIP3 H167062 7.711 4.077 15.700 -0.1125 -0.7304 -0.2947 + 3890TIP3 H267063 7.739 3.947 15.627 0.1504 -0.1804 -1.1828 + 3891TIP3 OH267064 6.822 8.817 9.787 0.7888 0.1286 0.4634 + 3891TIP3 H167065 6.812 8.882 9.857 -1.8652 -0.6112 0.8617 + 3891TIP3 H267066 6.770 8.742 9.816 1.9643 -1.3278 -1.0147 + 3892TIP3 OH267067 5.990 6.410 11.135 -0.4328 -0.1045 -0.3919 + 3892TIP3 H167068 6.057 6.452 11.189 -0.6177 -0.0951 -0.1654 + 3892TIP3 H267069 5.974 6.326 11.178 -0.0396 -0.4244 -0.8614 + 3893TIP3 OH267070 1.498 5.636 9.013 0.1638 0.0436 0.2287 + 3893TIP3 H167071 1.409 5.637 8.979 0.0879 -1.9325 0.2240 + 3893TIP3 H267072 1.512 5.545 9.040 1.6487 0.6436 1.6567 + 3894TIP3 OH267073 4.948 1.516 12.692 0.1965 -0.3373 0.1753 + 3894TIP3 H167074 4.899 1.554 12.765 1.5993 1.8096 0.0896 + 3894TIP3 H267075 4.889 1.522 12.617 0.8275 3.3143 -0.1978 + 3895TIP3 OH267076 7.431 6.254 11.910 0.3976 -0.0160 -0.1160 + 3895TIP3 H167077 7.366 6.312 11.872 1.3438 0.3696 -1.1825 + 3895TIP3 H267078 7.512 6.305 11.912 0.7365 -0.5397 1.0330 + 3896TIP3 OH267079 8.697 2.604 8.092 0.9591 -0.2418 -0.1002 + 3896TIP3 H167080 8.739 2.663 8.030 -0.2615 -0.0449 -0.7575 + 3896TIP3 H267081 8.643 2.546 8.039 -1.2379 0.8420 0.8200 + 3897TIP3 OH267082 7.343 9.895 16.051 0.2127 -0.1980 -0.5076 + 3897TIP3 H167083 7.385 9.814 16.080 3.4048 1.7487 0.7886 + 3897TIP3 H267084 7.259 9.896 16.096 0.2832 -2.5101 -0.1806 + 3898TIP3 OH267085 10.982 0.195 10.365 -0.1207 -0.8663 -0.3354 + 3898TIP3 H167086 11.074 0.172 10.374 -0.0034 -0.5873 -0.8181 + 3898TIP3 H267087 10.981 0.290 10.352 -0.5665 -0.6562 1.0598 + 3899TIP3 OH267088 3.781 1.053 13.226 0.0912 0.4838 0.3953 + 3899TIP3 H167089 3.695 1.080 13.259 0.7758 0.8511 1.9964 + 3899TIP3 H267090 3.799 1.113 13.154 -0.6229 0.9619 0.6026 + 3900TIP3 OH267091 8.151 0.454 12.068 0.2252 0.0742 0.6399 + 3900TIP3 H167092 8.219 0.447 12.001 2.8560 0.5777 3.0015 + 3900TIP3 H267093 8.112 0.541 12.055 -1.3148 -0.9151 -1.8385 + 3901TIP3 OH267094 8.907 6.120 8.345 0.4476 0.1976 0.1873 + 3901TIP3 H167095 8.982 6.064 8.367 -0.9180 -1.3000 1.3431 + 3901TIP3 H267096 8.944 6.193 8.296 2.7557 -0.1094 1.3410 + 3902TIP3 OH267097 7.685 3.642 14.527 -0.1638 -0.6894 -0.2321 + 3902TIP3 H167098 7.716 3.627 14.616 0.6798 -0.5625 -0.4942 + 3902TIP3 H267099 7.732 3.721 14.498 -2.2710 0.7827 0.0757 + 3903TIP3 OH267100 7.236 4.259 14.181 -0.0051 0.3363 -0.3586 + 3903TIP3 H167101 7.256 4.229 14.270 2.0007 2.1934 -0.1069 + 3903TIP3 H267102 7.141 4.269 14.180 -0.0467 0.5889 1.7096 + 3904TIP3 OH267103 6.169 8.701 13.095 -0.2823 -0.2809 -0.0745 + 3904TIP3 H167104 6.146 8.638 13.027 -0.9311 0.7196 -0.8164 + 3904TIP3 H267105 6.189 8.782 13.047 -2.0363 0.8250 0.9458 + 3905TIP3 OH267106 2.937 4.619 10.054 -0.2063 -0.2027 0.1545 + 3905TIP3 H167107 2.846 4.589 10.057 -0.5099 0.6380 -0.3799 + 3905TIP3 H267108 2.931 4.714 10.052 0.6885 -0.1376 0.1336 + 3906TIP3 OH267109 5.575 3.569 7.245 0.0668 -0.4442 -0.4929 + 3906TIP3 H167110 5.546 3.532 7.329 -0.8068 2.5859 0.7105 + 3906TIP3 H267111 5.667 3.547 7.239 0.1889 -0.6128 1.3904 + 3907TIP3 OH267112 6.803 4.988 12.174 -0.0785 -0.1929 -0.2427 + 3907TIP3 H167113 6.760 5.044 12.239 -1.7710 1.7876 -2.8259 + 3907TIP3 H267114 6.886 5.032 12.156 1.2591 -1.7380 1.7477 + 3908TIP3 OH267115 5.726 4.714 11.787 0.0242 -0.5576 -0.1125 + 3908TIP3 H167116 5.714 4.728 11.881 1.9192 -0.1588 0.1290 + 3908TIP3 H267117 5.713 4.800 11.748 0.8448 -0.3647 0.0125 + 3909TIP3 OH267118 7.693 4.264 15.430 -0.0595 -0.3083 0.0813 + 3909TIP3 H167119 7.776 4.311 15.418 0.9022 -2.0198 -0.2657 + 3909TIP3 H267120 7.714 4.195 15.493 -1.0190 -1.2588 -0.6144 + 3910TIP3 OH267121 0.062 9.470 8.732 0.6730 0.5673 0.4308 + 3910TIP3 H167122 0.144 9.426 8.709 1.3196 2.0254 -0.1116 + 3910TIP3 H267123 -0.005 9.401 8.723 1.5781 -0.1750 -0.9066 + 3911TIP3 OH267124 9.661 8.569 7.819 -0.0729 0.2696 -0.3164 + 3911TIP3 H167125 9.630 8.530 7.737 1.2216 -0.4191 -0.5112 + 3911TIP3 H267126 9.624 8.513 7.887 2.3740 -1.9276 -0.6100 + 3912TIP3 OH267127 7.404 2.888 16.171 0.1976 -0.9034 0.6024 + 3912TIP3 H167128 7.333 2.823 16.174 -1.4827 0.5978 -1.9875 + 3912TIP3 H267129 7.362 2.969 16.200 0.4412 0.2571 -2.0525 + 3913TIP3 OH267130 7.117 6.946 11.979 0.5419 -0.0947 0.5056 + 3913TIP3 H167131 7.023 6.951 11.961 0.8194 -0.7138 -1.3199 + 3913TIP3 H267132 7.127 6.868 12.033 -0.0037 0.0208 0.7812 + 3914TIP3 OH267133 7.671 8.750 13.252 -0.3184 0.1614 0.4906 + 3914TIP3 H167134 7.729 8.680 13.281 0.9166 0.7703 -0.3934 + 3914TIP3 H267135 7.612 8.765 13.325 0.3866 -0.7618 1.2673 + 3915TIP3 OH267136 10.958 11.155 14.740 -0.1267 -0.7434 0.2311 + 3915TIP3 H167137 10.874 11.151 14.695 -0.7217 -0.5570 1.2955 + 3915TIP3 H267138 11.020 11.114 14.680 -1.0968 -1.4666 -0.2940 + 3916TIP3 OH267139 2.258 10.195 8.342 -0.2086 0.5100 -0.0192 + 3916TIP3 H167140 2.163 10.183 8.342 -0.0962 -0.4215 0.4515 + 3916TIP3 H267141 2.292 10.124 8.396 0.8840 -0.1607 -1.5124 + 3917TIP3 OH267142 0.729 2.476 13.798 -0.2320 0.1166 0.3001 + 3917TIP3 H167143 0.662 2.482 13.730 0.2090 0.4892 -0.1161 + 3917TIP3 H267144 0.680 2.464 13.879 -0.7495 -0.7644 -0.1270 + 3918TIP3 OH267145 7.678 3.164 13.003 0.2472 0.1157 -0.0138 + 3918TIP3 H167146 7.603 3.220 12.984 0.1309 -0.1720 -0.4083 + 3918TIP3 H267147 7.753 3.223 13.003 -0.0781 0.5637 1.2784 + 3919TIP3 OH267148 0.701 7.182 11.492 0.1872 -0.5308 0.7016 + 3919TIP3 H167149 0.756 7.180 11.570 0.2700 -1.5730 0.6381 + 3919TIP3 H267150 0.708 7.093 11.456 0.7783 0.1251 -0.9296 + 3920TIP3 OH267151 7.988 2.385 15.329 0.4866 -0.4295 0.5482 + 3920TIP3 H167152 7.941 2.315 15.283 -0.3113 0.9409 -0.8177 + 3920TIP3 H267153 8.078 2.352 15.337 0.8355 -0.5133 -2.6234 + 3921TIP3 OH267154 4.594 10.640 12.343 0.1364 0.6252 0.1551 + 3921TIP3 H167155 4.570 10.725 12.307 -1.8257 -0.4825 -1.3427 + 3921TIP3 H267156 4.586 10.579 12.269 3.4536 -0.6287 0.6378 + 3922TIP3 OH267157 1.961 9.664 11.464 -0.1284 0.3916 0.0449 + 3922TIP3 H167158 1.959 9.568 11.457 -0.5031 -0.2217 4.9969 + 3922TIP3 H267159 2.053 9.687 11.447 -0.1730 -0.6856 -1.9102 + 3923TIP3 OH267160 8.699 8.663 11.052 0.1960 0.2203 -0.0674 + 3923TIP3 H167161 8.654 8.631 10.973 0.5880 1.1283 -0.6814 + 3923TIP3 H267162 8.666 8.608 11.122 -0.6788 -0.1709 -0.7594 + 3924TIP3 OH267163 9.232 3.079 11.087 0.2758 0.4246 0.1259 + 3924TIP3 H167164 9.280 3.056 11.007 0.8826 3.0335 -0.3803 + 3924TIP3 H267165 9.236 3.001 11.141 2.1442 -0.5910 -1.3431 + 3925TIP3 OH267166 10.286 0.403 9.045 0.5650 0.1259 -0.0756 + 3925TIP3 H167167 10.327 0.354 8.973 1.8676 0.1265 0.6411 + 3925TIP3 H267168 10.257 0.485 9.004 2.1560 0.5463 -0.4503 + 3926TIP3 OH267169 3.308 10.465 7.577 -0.4657 -0.0190 0.0432 + 3926TIP3 H167170 3.331 10.556 7.560 0.2134 -0.1456 0.2555 + 3926TIP3 H267171 3.290 10.461 7.671 0.4508 -0.2889 0.2212 + 3927TIP3 OH267172 2.018 9.244 13.301 0.1784 -0.0932 0.0725 + 3927TIP3 H167173 1.959 9.289 13.240 0.4371 1.2830 0.7903 + 3927TIP3 H267174 1.968 9.168 13.330 -1.1483 0.8518 0.4156 + 3928TIP3 OH267175 4.634 7.208 14.396 0.1676 0.3691 0.1659 + 3928TIP3 H167176 4.617 7.289 14.444 -1.2543 0.3538 -0.2559 + 3928TIP3 H267177 4.721 7.221 14.358 -0.8061 2.5681 -1.5446 + 3929TIP3 OH267178 3.724 10.935 9.242 0.5156 0.1088 -0.8087 + 3929TIP3 H167179 3.722 11.028 9.219 0.1646 0.0189 -1.1540 + 3929TIP3 H267180 3.635 10.916 9.272 0.2645 -0.3732 -1.8063 + 3930TIP3 OH267181 7.266 11.396 7.746 -0.2330 0.5489 0.1842 + 3930TIP3 H167182 7.323 11.402 7.823 -0.9008 0.3402 0.7062 + 3930TIP3 H267183 7.177 11.390 7.782 -0.4955 -0.4396 -0.5830 + 3931TIP3 OH267184 5.510 10.047 10.535 0.3743 -0.1868 -0.1714 + 3931TIP3 H167185 5.598 10.078 10.553 -0.4211 1.4001 1.2310 + 3931TIP3 H267186 5.507 9.958 10.571 1.7843 -0.8131 -1.5085 + 3932TIP3 OH267187 4.060 3.126 10.865 0.3740 -0.2047 -0.0738 + 3932TIP3 H167188 4.086 3.206 10.819 1.3310 -0.7090 -0.4302 + 3932TIP3 H267189 4.141 3.094 10.905 -0.2403 -0.3506 1.0751 + 3933TIP3 OH267190 4.706 4.675 12.736 -0.3930 -0.0372 -0.2876 + 3933TIP3 H167191 4.797 4.678 12.769 -0.7456 -0.3289 0.7605 + 3933TIP3 H267192 4.708 4.612 12.664 0.1989 -0.1887 -0.1447 + 3934TIP3 OH267193 8.640 9.054 7.742 -0.3171 0.4061 -0.7821 + 3934TIP3 H167194 8.623 9.125 7.804 0.9394 0.4442 -0.4373 + 3934TIP3 H267195 8.733 9.065 7.718 -0.3309 -0.6101 -1.3743 + 3935TIP3 OH267196 11.474 1.451 10.833 -0.3267 0.2294 0.8151 + 3935TIP3 H167197 11.450 1.371 10.786 -0.1856 -0.8285 2.4661 + 3935TIP3 H267198 11.568 1.442 10.848 -0.4386 0.3191 1.6475 + 3936TIP3 OH267199 2.526 9.477 11.427 -0.2827 -0.4788 -0.7674 + 3936TIP3 H167200 2.577 9.493 11.347 -1.2354 -1.1632 -1.5225 + 3936TIP3 H267201 2.555 9.391 11.456 2.4628 1.0337 1.5019 + 3937TIP3 OH267202 6.581 9.261 15.180 -0.3428 -0.1301 0.2080 + 3937TIP3 H167203 6.554 9.181 15.225 -1.4186 1.3865 2.4597 + 3937TIP3 H267204 6.509 9.281 15.121 -0.9075 0.1154 0.9699 + 3938TIP3 OH267205 4.957 1.432 10.128 -0.1145 -0.7461 -0.2499 + 3938TIP3 H167206 4.936 1.416 10.036 -0.3742 -0.3950 -0.2499 + 3938TIP3 H267207 4.904 1.507 10.152 0.1844 -0.6489 0.1042 + 3939TIP3 OH267208 11.578 4.854 13.990 -0.0164 -0.1547 -0.3215 + 3939TIP3 H167209 11.575 4.837 14.084 0.5414 -0.3886 -0.3402 + 3939TIP3 H267210 11.487 4.874 13.966 -0.0982 0.2827 0.3278 + 3940TIP3 OH267211 4.163 0.273 12.012 -0.1408 0.3870 -0.2144 + 3940TIP3 H167212 4.083 0.229 11.984 0.5751 0.4033 -2.5684 + 3940TIP3 H267213 4.136 0.362 12.032 -0.6836 0.5293 -1.4545 + 3941TIP3 OH267214 9.749 6.679 11.134 -0.5297 -0.4190 0.3587 + 3941TIP3 H167215 9.785 6.595 11.163 -2.2470 -1.1291 0.5791 + 3941TIP3 H267216 9.714 6.719 11.213 -1.4967 -0.4362 -0.0403 + 3942TIP3 OH267217 6.552 1.294 14.603 0.1629 -0.7830 0.8585 + 3942TIP3 H167218 6.459 1.274 14.599 -0.1095 0.2375 1.5559 + 3942TIP3 H267219 6.584 1.246 14.680 0.2078 -1.1101 0.6368 + 3943TIP3 OH267220 0.872 6.222 9.127 -0.1419 -0.6533 0.0030 + 3943TIP3 H167221 0.904 6.295 9.075 1.0064 -0.2808 1.1769 + 3943TIP3 H267222 0.777 6.222 9.113 -0.0449 0.4814 -0.7326 + 3944TIP3 OH267223 9.848 1.760 12.912 0.3161 0.4330 0.2081 + 3944TIP3 H167224 9.769 1.714 12.884 -0.9793 3.1335 -0.9273 + 3944TIP3 H267225 9.825 1.798 12.998 0.4309 1.0208 -0.0131 + 3945TIP3 OH267226 2.301 10.670 13.230 -0.2816 -0.1756 0.3428 + 3945TIP3 H167227 2.323 10.619 13.152 -2.2905 -0.0618 -0.3645 + 3945TIP3 H267228 2.339 10.621 13.302 0.3276 -1.1130 -0.5836 + 3946TIP3 OH267229 1.642 0.846 13.435 -0.2066 -0.4441 -0.4933 + 3946TIP3 H167230 1.693 0.923 13.408 -1.2379 0.2620 -0.4481 + 3946TIP3 H267231 1.554 0.879 13.452 -0.5905 -1.5828 -0.1603 + 3947TIP3 OH267232 8.339 1.205 14.036 0.1290 -0.6467 -0.1770 + 3947TIP3 H167233 8.275 1.137 14.054 1.0948 -1.0682 2.0511 + 3947TIP3 H267234 8.375 1.182 13.950 -1.6556 -1.2040 -0.8091 + 3948TIP3 OH267235 0.608 8.695 13.255 0.2756 0.1697 0.0186 + 3948TIP3 H167236 0.648 8.628 13.310 0.5522 0.3707 0.0659 + 3948TIP3 H267237 0.565 8.646 13.185 -0.1363 -0.0881 0.4496 + 3949TIP3 OH267238 9.601 5.745 8.549 -0.3565 -0.3021 -0.4524 + 3949TIP3 H167239 9.671 5.683 8.529 -0.5893 -0.4075 -0.9458 + 3949TIP3 H267240 9.548 5.699 8.615 -0.4804 -0.6018 -0.7544 + 3950TIP3 OH267241 9.944 11.097 9.489 -0.1739 -0.0459 0.1656 + 3950TIP3 H167242 9.882 11.161 9.525 0.1059 1.0654 -1.2203 + 3950TIP3 H267243 10.029 11.125 9.521 -0.1243 -0.1348 0.1116 + 3951TIP3 OH267244 3.178 10.990 11.609 -0.1283 -0.3785 -0.2745 + 3951TIP3 H167245 3.178 10.899 11.580 -0.5489 -0.2864 -0.5778 + 3951TIP3 H267246 3.264 11.024 11.585 -0.1071 -0.5910 -0.4978 + 3952TIP3 OH267247 9.474 10.836 11.825 -0.6859 -0.0866 0.4472 + 3952TIP3 H167248 9.412 10.810 11.893 -2.0386 -2.4856 -1.5603 + 3952TIP3 H267249 9.420 10.858 11.750 0.8179 -0.4841 -0.8205 + 3953TIP3 OH267250 0.886 8.512 9.863 0.6767 -0.2580 -0.0368 + 3953TIP3 H167251 0.907 8.485 9.953 1.9003 1.3580 0.2042 + 3953TIP3 H267252 0.811 8.571 9.873 1.4492 0.7204 0.0459 + 3954TIP3 OH267253 1.668 1.622 8.541 -0.0875 0.2076 -0.0378 + 3954TIP3 H167254 1.740 1.567 8.510 -1.4870 -0.9392 -1.4026 + 3954TIP3 H267255 1.707 1.675 8.610 2.0046 -0.5367 -0.5667 + 3955TIP3 OH267256 6.808 5.786 10.070 -0.8730 -0.2399 0.2275 + 3955TIP3 H167257 6.846 5.837 9.999 -1.1079 -0.7428 -0.2687 + 3955TIP3 H267258 6.751 5.847 10.116 -0.6340 0.1170 0.0545 + 3956TIP3 OH267259 11.600 0.091 9.078 0.1038 -0.6209 -0.9111 + 3956TIP3 H167260 11.572 0.171 9.033 0.3580 0.6694 1.1259 + 3956TIP3 H267261 11.694 0.087 9.064 0.1815 -0.2279 -0.5113 + 3957TIP3 OH267262 6.491 2.535 14.211 0.3772 -0.4070 0.6645 + 3957TIP3 H167263 6.575 2.528 14.165 -0.7605 0.5711 -1.7178 + 3957TIP3 H267264 6.447 2.451 14.193 -0.3155 0.2063 -0.6432 + 3958TIP3 OH267265 5.308 1.471 8.660 0.0793 -0.0169 -0.2144 + 3958TIP3 H167266 5.398 1.451 8.635 -0.3269 -1.9870 -0.2609 + 3958TIP3 H267267 5.317 1.535 8.731 1.4235 1.1205 -1.3481 + 3959TIP3 OH267268 3.889 3.263 13.151 -0.0979 0.1868 0.3557 + 3959TIP3 H167269 3.969 3.212 13.134 -1.1426 -1.3780 -0.0976 + 3959TIP3 H267270 3.818 3.207 13.120 -1.4661 1.0406 1.8015 + 3960TIP3 OH267271 5.973 3.867 7.907 -0.7084 -0.2051 -0.4372 + 3960TIP3 H167272 5.887 3.895 7.937 -0.8979 -0.6910 -0.5273 + 3960TIP3 H267273 5.986 3.780 7.945 -0.7372 -0.6147 -1.3293 + 3961TIP3 OH267274 1.279 9.968 8.558 0.1543 -0.0541 -0.3038 + 3961TIP3 H167275 1.198 10.008 8.589 0.7989 -0.2872 1.7812 + 3961TIP3 H267276 1.348 10.027 8.586 0.7693 0.0641 -1.9255 + 3962TIP3 OH267277 5.403 10.343 13.229 0.1111 -0.1275 0.2911 + 3962TIP3 H167278 5.468 10.410 13.211 -0.7092 0.5431 -0.2218 + 3962TIP3 H267279 5.342 10.384 13.289 0.3169 -0.8632 1.0282 + 3963TIP3 OH267280 9.095 6.874 10.919 0.3632 -0.1726 -0.1294 + 3963TIP3 H167281 9.137 6.940 10.974 -0.2682 0.7414 -0.7073 + 3963TIP3 H267282 9.038 6.826 10.978 -1.3289 1.6709 -0.1620 + 3964TIP3 OH267283 10.113 8.686 10.775 -0.0768 0.2131 0.3863 + 3964TIP3 H167284 10.196 8.734 10.775 0.8933 -1.3918 -0.2077 + 3964TIP3 H267285 10.048 8.753 10.753 1.2870 1.1830 -0.9610 + 3965TIP3 OH267286 4.940 8.834 8.996 -0.6321 0.3407 0.3110 + 3965TIP3 H167287 4.846 8.822 9.015 -0.4821 1.0966 1.7218 + 3965TIP3 H267288 4.956 8.926 9.015 0.5228 0.0840 0.6738 + 3966TIP3 OH267289 7.445 5.016 11.003 0.2888 -0.5974 -0.4399 + 3966TIP3 H167290 7.457 4.921 11.008 2.2860 -0.3411 0.4650 + 3966TIP3 H267291 7.435 5.033 10.909 -1.1936 -1.7641 -0.5462 + 3967TIP3 OH267292 4.881 5.883 13.180 -0.2618 -0.3944 0.1600 + 3967TIP3 H167293 4.791 5.881 13.147 -0.2399 -0.2030 0.0861 + 3967TIP3 H267294 4.878 5.943 13.254 0.4142 2.1347 -1.7257 + 3968TIP3 OH267295 3.173 5.046 15.513 0.1832 0.5131 -0.3638 + 3968TIP3 H167296 3.250 4.988 15.506 0.2526 0.7413 -2.2403 + 3968TIP3 H267297 3.100 4.991 15.484 -0.0396 0.8591 -0.4551 + 3969TIP3 OH267298 8.196 2.042 13.383 -0.2700 0.2656 0.2697 + 3969TIP3 H167299 8.211 1.951 13.410 -1.6946 -0.4234 -1.1299 + 3969TIP3 H267300 8.111 2.041 13.340 -0.4854 2.3550 0.5427 + 3970TIP3 OH267301 3.559 5.405 8.508 0.1867 0.3793 0.3028 + 3970TIP3 H167302 3.589 5.487 8.471 -1.4628 1.8990 2.1002 + 3970TIP3 H267303 3.581 5.411 8.601 1.2438 -1.8413 0.2591 + 3971TIP3 OH267304 11.655 1.493 10.169 0.0033 0.1388 -0.4007 + 3971TIP3 H167305 11.619 1.490 10.081 0.7042 -0.5396 -0.6793 + 3971TIP3 H267306 11.746 1.520 10.158 -0.1411 0.9161 0.2041 + 3972TIP3 OH267307 4.085 5.080 12.993 0.4471 0.2880 -0.2440 + 3972TIP3 H167308 4.155 5.023 12.961 0.0940 -0.2792 -0.0130 + 3972TIP3 H267309 4.099 5.085 13.087 -0.8930 -1.3262 0.0825 + 3973TIP3 OH267310 10.846 8.694 9.164 -0.6947 -0.4196 0.0972 + 3973TIP3 H167311 10.754 8.716 9.179 -1.3973 -1.7724 -1.7612 + 3973TIP3 H267312 10.843 8.617 9.107 1.6119 -0.9193 0.5470 + 3974TIP3 OH267313 1.534 1.302 13.748 -0.4270 -0.2843 0.4365 + 3974TIP3 H167314 1.500 1.392 13.743 -1.9272 -0.8163 0.5754 + 3974TIP3 H267315 1.609 1.309 13.808 0.1210 1.0425 -0.3523 + 3975TIP3 OH267316 9.493 3.528 9.222 -0.1212 -0.0325 -0.5308 + 3975TIP3 H167317 9.508 3.603 9.164 1.9326 0.2150 0.2515 + 3975TIP3 H267318 9.466 3.567 9.305 1.5010 -0.0864 0.0485 + 3976TIP3 OH267319 4.936 6.551 13.170 0.0622 -0.5359 0.2594 + 3976TIP3 H167320 4.984 6.594 13.098 2.7857 -1.6070 1.2845 + 3976TIP3 H267321 4.922 6.462 13.138 -2.8276 0.1472 -0.6445 + 3977TIP3 OH267322 6.051 10.853 13.499 0.0398 -0.6757 -0.4781 + 3977TIP3 H167323 6.079 10.903 13.422 0.7983 0.2773 0.3760 + 3977TIP3 H267324 6.132 10.814 13.532 0.4128 1.7577 1.7909 + 3978TIP3 OH267325 6.381 7.329 10.153 -0.2936 0.5374 -0.5757 + 3978TIP3 H167326 6.326 7.332 10.231 -0.6286 1.1859 -0.8242 + 3978TIP3 H267327 6.434 7.250 10.163 -0.7885 0.2744 -0.0033 + 3979TIP3 OH267328 10.160 5.679 7.763 0.2326 0.1022 0.2207 + 3979TIP3 H167329 10.229 5.734 7.726 1.8771 -2.0315 -0.1219 + 3979TIP3 H267330 10.148 5.609 7.698 -1.0876 -0.4974 1.0595 + 3980TIP3 OH267331 1.270 5.553 9.675 -0.0433 -0.1795 0.0350 + 3980TIP3 H167332 1.287 5.614 9.747 -0.1719 -0.5286 0.3645 + 3980TIP3 H267333 1.251 5.610 9.600 1.0560 0.1952 0.0279 + 3981TIP3 OH267334 1.986 9.165 14.334 0.0571 0.2553 -0.1414 + 3981TIP3 H167335 1.917 9.145 14.397 -0.4399 0.4074 -0.6258 + 3981TIP3 H267336 2.044 9.090 14.338 0.6053 0.7162 1.2435 + 3982TIP3 OH267337 1.113 7.197 11.831 0.1614 0.1216 -0.1349 + 3982TIP3 H167338 1.183 7.262 11.843 0.7251 -0.3982 -0.5731 + 3982TIP3 H267339 1.156 7.113 11.840 -0.4522 -0.2080 -0.2219 + 3983TIP3 OH267340 6.324 4.771 10.728 0.4981 -0.1058 -0.2785 + 3983TIP3 H167341 6.264 4.842 10.705 2.1073 0.8019 -1.9220 + 3983TIP3 H267342 6.363 4.799 10.811 -1.0721 -0.5962 0.6923 + 3984TIP3 OH267343 8.723 0.322 15.494 0.0203 0.3896 0.2461 + 3984TIP3 H167344 8.670 0.315 15.415 -0.6361 -0.4334 0.7532 + 3984TIP3 H267345 8.808 0.286 15.469 -0.2467 -0.0525 -0.0205 + 3985TIP3 OH267346 2.241 2.252 8.444 0.7275 0.3275 -0.3665 + 3985TIP3 H167347 2.173 2.312 8.414 -0.1033 0.2879 1.3361 + 3985TIP3 H267348 2.301 2.307 8.494 1.8948 0.3270 -1.6975 + 3986TIP3 OH267349 5.535 4.719 13.953 0.2583 0.4662 0.8891 + 3986TIP3 H167350 5.553 4.640 14.003 -1.2206 -0.6461 -0.2606 + 3986TIP3 H267351 5.549 4.694 13.862 0.0675 1.6345 0.5186 + 3987TIP3 OH267352 5.567 10.723 18.526 -0.4795 0.6243 -0.3800 + 3987TIP3 H167353 5.513 10.651 18.495 0.3992 -0.5879 0.8135 + 3987TIP3 H267354 5.605 10.760 18.446 1.9390 -2.5789 -0.9175 + 3988TIP3 OH267355 8.564 4.923 13.713 -0.6499 -0.4858 -0.1059 + 3988TIP3 H167356 8.559 4.841 13.761 -2.0126 -0.9391 -0.9613 + 3988TIP3 H267357 8.482 4.968 13.732 -0.2648 0.3158 -0.2842 + 3989TIP3 OH267358 4.888 0.630 13.664 -0.2525 0.2279 0.0156 + 3989TIP3 H167359 4.939 0.655 13.741 -1.0516 0.1653 0.5710 + 3989TIP3 H267360 4.797 0.644 13.689 -0.4729 3.8366 -2.1917 + 3990TIP3 OH267361 10.758 8.096 14.053 -0.0980 -0.2513 0.8565 + 3990TIP3 H167362 10.751 8.140 13.969 -0.4242 2.2792 2.1139 + 3990TIP3 H267363 10.671 8.105 14.092 -0.0489 -1.6787 1.3749 + 3991TIP3 OH267364 2.553 7.848 11.223 -0.1065 0.4879 0.1046 + 3991TIP3 H167365 2.602 7.854 11.305 -0.2217 -1.1744 0.3421 + 3991TIP3 H267366 2.473 7.801 11.247 -0.0545 -0.1912 -0.9873 + 3992TIP3 OH267367 11.561 1.641 12.565 -0.1755 0.3536 0.3931 + 3992TIP3 H167368 11.653 1.620 12.550 -0.2123 1.0155 -0.9212 + 3992TIP3 H267369 11.559 1.736 12.576 -0.8622 0.5705 -1.2621 + 3993TIP3 OH267370 1.827 3.018 9.977 0.6213 -0.0506 -0.1556 + 3993TIP3 H167371 1.735 3.008 9.950 0.6850 1.6170 -1.1700 + 3993TIP3 H267372 1.822 3.064 10.061 0.5033 -2.1323 1.0211 + 3994TIP3 OH267373 9.798 0.954 9.371 0.4343 0.3172 0.6086 + 3994TIP3 H167374 9.774 1.046 9.373 0.9105 0.4642 -0.2352 + 3994TIP3 H267375 9.722 0.909 9.408 0.5138 1.0986 1.7748 + 3995TIP3 OH267376 10.144 7.783 14.539 0.4530 0.4960 0.0898 + 3995TIP3 H167377 10.235 7.780 14.566 0.6117 0.7480 -0.4100 + 3995TIP3 H267378 10.132 7.870 14.502 0.4223 -0.0540 -1.2463 + 3996TIP3 OH267379 6.838 7.035 8.987 -0.2297 0.0484 -0.2313 + 3996TIP3 H167380 6.751 7.058 8.954 -0.6842 -0.3565 0.6366 + 3996TIP3 H267381 6.854 6.948 8.953 -0.8907 -0.5540 0.9187 + 3997TIP3 OH267382 2.102 3.233 7.189 -0.1669 0.0260 0.2899 + 3997TIP3 H167383 2.106 3.150 7.237 -0.0054 0.3687 0.8835 + 3997TIP3 H267384 2.029 3.223 7.129 -0.1667 -0.5372 0.3827 + 3998TIP3 OH267385 2.257 4.713 10.017 -0.2003 -0.5449 -0.0129 + 3998TIP3 H167386 2.244 4.690 10.109 -2.8850 1.5528 0.2811 + 3998TIP3 H267387 2.253 4.809 10.016 -2.0611 -0.5647 -2.4612 + 3999TIP3 OH267388 5.163 9.668 10.049 -0.1249 0.3708 -0.0882 + 3999TIP3 H167389 5.246 9.646 10.007 -0.1549 -2.4535 1.0665 + 3999TIP3 H267390 5.104 9.689 9.977 1.0992 0.5467 -1.0569 + 4000TIP3 OH267391 11.545 6.849 10.390 -0.3864 -0.1011 -0.0805 + 4000TIP3 H167392 11.466 6.891 10.425 1.1426 0.8904 2.5232 + 4000TIP3 H267393 11.559 6.891 10.305 -2.0925 0.4146 -0.1506 + 4001TIP3 OH267394 1.740 6.823 12.730 0.1705 0.1396 0.0265 + 4001TIP3 H167395 1.761 6.892 12.667 2.6203 -0.9678 -0.5396 + 4001TIP3 H267396 1.721 6.746 12.675 -0.2981 -0.1921 0.6403 + 4002TIP3 OH267397 9.428 9.904 13.745 0.0173 -0.0648 0.1331 + 4002TIP3 H167398 9.446 9.891 13.838 -0.0395 0.3959 0.2105 + 4002TIP3 H267399 9.514 9.896 13.703 0.1343 0.3479 0.2950 + 4003TIP3 OH267400 4.693 3.402 9.833 -0.5753 -0.2173 0.0354 + 4003TIP3 H167401 4.694 3.397 9.929 3.9386 0.6020 0.2465 + 4003TIP3 H267402 4.714 3.313 9.804 2.0381 0.2986 0.1153 + 4004TIP3 OH267403 1.271 3.433 13.350 0.2669 0.4470 -0.0275 + 4004TIP3 H167404 1.229 3.472 13.274 0.0394 0.3893 0.0667 + 4004TIP3 H267405 1.200 3.420 13.413 0.2785 -0.4408 -0.1911 + 4005TIP3 OH267406 6.132 10.999 11.082 -0.0825 -0.0406 0.4525 + 4005TIP3 H167407 6.221 11.021 11.055 -0.5409 -0.2080 -1.3821 + 4005TIP3 H267408 6.076 11.060 11.032 -1.0137 -0.2613 1.1951 + 4006TIP3 OH267409 2.815 1.075 12.212 0.4259 -0.6084 -0.5780 + 4006TIP3 H167410 2.864 1.075 12.294 1.6446 0.7397 -1.2556 + 4006TIP3 H267411 2.757 0.999 12.218 -0.3355 0.0800 2.0054 + 4007TIP3 OH267412 5.142 4.370 15.227 -0.5401 0.5339 -0.1388 + 4007TIP3 H167413 5.060 4.392 15.184 0.4296 -0.0847 -2.4509 + 4007TIP3 H267414 5.183 4.306 15.169 0.9107 -0.2839 1.7030 + 4008TIP3 OH267415 2.358 0.711 11.583 0.0221 0.5483 -0.5907 + 4008TIP3 H167416 2.353 0.760 11.501 -1.0077 -0.6148 -1.2594 + 4008TIP3 H267417 2.370 0.777 11.651 -1.4297 1.7278 -1.4418 + 4009TIP3 OH267418 3.471 6.458 10.892 0.0399 -0.4086 0.6318 + 4009TIP3 H167419 3.439 6.410 10.816 -0.4708 -1.8527 1.7251 + 4009TIP3 H267420 3.553 6.414 10.916 -0.4089 -0.7278 1.6166 + 4010TIP3 OH267421 9.540 7.151 15.996 -0.7586 -0.4300 -0.2844 + 4010TIP3 H167422 9.569 7.242 15.990 -0.0685 -0.5436 1.0295 + 4010TIP3 H267423 9.489 7.148 16.077 -0.9481 -1.1725 -0.4302 + 4011TIP3 OH267424 9.228 5.080 8.682 0.3983 -0.1752 0.0906 + 4011TIP3 H167425 9.196 5.045 8.765 0.9033 -0.4019 0.1939 + 4011TIP3 H267426 9.183 5.029 8.615 -0.6510 0.5731 0.2064 + 4012TIP3 OH267427 0.363 2.769 7.825 0.3853 -0.0693 -0.3161 + 4012TIP3 H167428 0.438 2.793 7.770 0.4722 1.5209 0.4274 + 4012TIP3 H267429 0.287 2.783 7.768 0.6216 -1.8530 -1.1281 + 4013TIP3 OH267430 2.642 2.192 8.226 0.3269 0.3741 -0.2938 + 4013TIP3 H167431 2.555 2.232 8.222 0.8675 1.5262 -1.2515 + 4013TIP3 H267432 2.695 2.246 8.167 1.8801 0.1390 0.8465 + 4014TIP3 OH267433 7.164 10.837 8.782 -0.0070 -0.6084 0.0262 + 4014TIP3 H167434 7.239 10.875 8.736 0.4843 -0.8198 0.6420 + 4014TIP3 H267435 7.131 10.770 8.723 0.2399 -0.4595 -0.2867 + 4015TIP3 OH267436 8.621 9.276 8.940 0.1407 -0.1267 -0.1124 + 4015TIP3 H167437 8.527 9.274 8.959 0.3736 -0.6893 1.0989 + 4015TIP3 H267438 8.662 9.243 9.020 1.3697 0.0054 -0.6656 + 4016TIP3 OH267439 2.573 2.459 9.878 0.2711 -0.2645 -0.1462 + 4016TIP3 H167440 2.596 2.368 9.864 -1.6896 -0.8831 0.2869 + 4016TIP3 H267441 2.594 2.476 9.970 -1.4613 -1.0161 0.4283 + 4017TIP3 OH267442 11.154 1.677 16.063 -0.1039 -0.0517 -0.5670 + 4017TIP3 H167443 11.101 1.605 16.096 0.7536 -0.3335 0.2198 + 4017TIP3 H267444 11.143 1.747 16.128 2.1319 -0.8421 0.7866 + 4018TIP3 OH267445 11.580 4.491 8.566 -0.3584 -0.2361 -0.3857 + 4018TIP3 H167446 11.515 4.549 8.524 0.3773 -0.2096 -1.5317 + 4018TIP3 H267447 11.527 4.425 8.610 -1.2486 1.5130 1.3543 + 4019TIP3 OH267448 10.111 9.473 11.927 0.5438 -0.1202 0.2371 + 4019TIP3 H167449 10.119 9.568 11.929 1.1095 -0.1684 0.4349 + 4019TIP3 H267450 10.102 9.451 11.834 -3.6493 0.4039 0.3157 + 4020TIP3 OH267451 8.308 3.903 15.063 -0.0940 -0.2914 -0.5288 + 4020TIP3 H167452 8.388 3.949 15.035 0.0304 -0.0719 0.1599 + 4020TIP3 H267453 8.320 3.889 15.156 -2.0672 2.3165 0.2574 + 4021TIP3 OH267454 1.143 0.511 8.617 0.1225 -0.5304 0.8123 + 4021TIP3 H167455 1.173 0.512 8.526 -0.1592 0.6427 0.7260 + 4021TIP3 H267456 1.070 0.448 8.616 0.7762 -1.3009 0.4556 + 4022TIP3 OH267457 1.331 8.847 15.245 -0.7632 0.0692 0.3521 + 4022TIP3 H167458 1.321 8.928 15.195 2.6326 0.5293 0.1603 + 4022TIP3 H267459 1.299 8.869 15.332 0.3197 1.7611 0.3742 + 4023TIP3 OH267460 10.661 2.498 15.627 -0.6698 -0.0870 0.4530 + 4023TIP3 H167461 10.608 2.541 15.695 -0.5879 -0.2782 0.6380 + 4023TIP3 H267462 10.750 2.526 15.646 -0.8031 1.0598 -0.4639 + 4024TIP3 OH267463 0.806 9.563 12.555 0.2055 0.4551 0.3574 + 4024TIP3 H167464 0.750 9.517 12.492 0.7310 0.9202 -0.4639 + 4024TIP3 H267465 0.745 9.600 12.619 -0.2000 -2.4513 1.8539 + 4025TIP3 OH267466 4.096 2.383 12.478 0.7460 -0.6684 0.0472 + 4025TIP3 H167467 4.132 2.295 12.467 -0.5789 -1.0222 -1.8537 + 4025TIP3 H267468 4.139 2.435 12.409 -0.1118 -0.3684 -0.2688 + 4026TIP3 OH267469 4.655 4.811 15.438 -0.6251 0.7798 -0.1157 + 4026TIP3 H167470 4.702 4.729 15.449 -2.8619 -0.6829 -0.6773 + 4026TIP3 H267471 4.723 4.876 15.419 1.0767 -1.3830 -1.9633 + 4027TIP3 OH267472 2.937 1.699 10.247 0.4108 0.2111 -0.5959 + 4027TIP3 H167473 2.926 1.613 10.207 0.2955 -0.0455 -0.0261 + 4027TIP3 H267474 2.853 1.743 10.233 0.0443 -0.2235 0.1629 + 4028TIP3 OH267475 1.158 7.256 11.237 0.5714 0.8744 0.4394 + 4028TIP3 H167476 1.088 7.247 11.173 -0.5643 4.1704 1.0419 + 4028TIP3 H267477 1.129 7.203 11.312 -0.6876 1.2516 0.2285 + 4029TIP3 OH267478 5.869 0.782 8.188 0.4485 -0.0107 -0.0392 + 4029TIP3 H167479 5.810 0.856 8.195 1.3585 0.8370 -0.9600 + 4029TIP3 H267480 5.828 0.724 8.124 0.9072 0.9031 -1.2010 + 4030TIP3 OH267481 11.474 7.626 13.700 -0.4217 -0.0644 0.0657 + 4030TIP3 H167482 11.431 7.711 13.715 1.0842 0.5857 1.0300 + 4030TIP3 H267483 11.509 7.602 13.786 -0.8026 -1.6801 -0.2057 + 4031TIP3 OH267484 10.768 10.475 8.987 0.4931 -0.2557 -0.3180 + 4031TIP3 H167485 10.724 10.419 9.050 -0.8475 0.9370 -0.1523 + 4031TIP3 H267486 10.839 10.421 8.952 0.7487 -1.2248 1.5843 + 4032TIP3 OH267487 5.370 0.963 14.526 -0.1603 0.3764 0.1955 + 4032TIP3 H167488 5.382 0.991 14.617 -0.9597 0.9992 0.1198 + 4032TIP3 H267489 5.399 0.872 14.525 -0.2830 0.3143 1.1141 + 4033TIP3 OH267490 6.881 2.316 13.444 -0.0300 -0.8876 0.5124 + 4033TIP3 H167491 6.917 2.230 13.424 1.1979 -0.0797 -0.9415 + 4033TIP3 H267492 6.946 2.356 13.503 1.2664 0.3404 -1.6308 + 4034TIP3 OH267493 3.878 5.684 12.502 -0.5277 -0.0902 -0.0479 + 4034TIP3 H167494 3.825 5.612 12.536 0.0184 -0.0157 1.0076 + 4034TIP3 H267495 3.814 5.745 12.464 -1.2061 -0.0335 1.1469 + 4035TIP3 OH267496 10.784 5.603 11.483 -0.2273 0.3314 -0.0798 + 4035TIP3 H167497 10.807 5.588 11.392 -1.7641 -1.9537 -0.1692 + 4035TIP3 H267498 10.714 5.669 11.480 -0.1286 0.4171 -0.5274 + 4036TIP3 OH267499 11.469 6.569 13.271 -0.2679 0.0754 0.9140 + 4036TIP3 H167500 11.478 6.526 13.186 0.1755 1.2876 0.3306 + 4036TIP3 H267501 11.403 6.517 13.317 0.5043 -1.4272 0.3819 + 4037TIP3 OH267502 1.007 2.690 8.760 -0.4446 0.3996 -0.6669 + 4037TIP3 H167503 1.004 2.762 8.823 -0.5094 -0.9328 0.9445 + 4037TIP3 H267504 0.981 2.729 8.677 0.9014 2.5320 -0.1744 + 4038TIP3 OH267505 10.463 6.391 8.677 -0.2895 0.0508 0.0710 + 4038TIP3 H167506 10.480 6.297 8.683 -1.9171 -0.2421 0.6849 + 4038TIP3 H267507 10.436 6.405 8.587 -1.7670 -0.4352 0.3997 + 4039TIP3 OH267508 8.423 6.328 13.779 1.1157 0.6114 -0.3666 + 4039TIP3 H167509 8.493 6.373 13.825 0.5611 1.7265 -0.5833 + 4039TIP3 H267510 8.452 6.323 13.688 2.4469 -2.0507 0.0745 + 4040TIP3 OH267511 2.927 0.958 10.788 0.2286 0.2670 0.3221 + 4040TIP3 H167512 2.926 0.983 10.881 -0.7173 -0.1587 0.4424 + 4040TIP3 H267513 2.900 0.866 10.788 -0.7237 0.5294 -0.4274 + 4041TIP3 OH267514 5.669 4.905 12.347 -0.0521 0.2015 -0.0462 + 4041TIP3 H167515 5.719 4.934 12.423 0.9200 0.7291 -0.8572 + 4041TIP3 H267516 5.617 4.981 12.322 -1.0376 -0.2492 0.6099 + 4042TIP3 OH267517 0.323 10.845 11.135 0.3114 -0.9382 -0.5235 + 4042TIP3 H167518 0.418 10.836 11.127 0.3725 -2.1150 1.1184 + 4042TIP3 H267519 0.287 10.778 11.076 0.4477 0.1728 -1.9144 + 4043TIP3 OH267520 7.633 4.642 11.376 0.1844 0.1597 -0.1237 + 4043TIP3 H167521 7.623 4.596 11.293 -3.7409 -0.8482 0.7071 + 4043TIP3 H267522 7.666 4.576 11.437 -1.4515 -0.5269 0.0934 + 4044TIP3 OH267523 6.713 3.570 11.760 0.8505 -0.1852 0.1997 + 4044TIP3 H167524 6.758 3.634 11.704 -0.5768 0.2774 -0.4661 + 4044TIP3 H267525 6.654 3.623 11.814 -1.8414 -0.9684 -1.7224 + 4045TIP3 OH267526 10.857 10.238 15.185 0.4362 -1.0145 0.2656 + 4045TIP3 H167527 10.922 10.172 15.210 2.2270 0.7475 0.5368 + 4045TIP3 H267528 10.839 10.286 15.266 1.3315 0.5761 -0.4137 + 4046TIP3 OH267529 5.222 3.453 12.126 0.1007 -0.3479 -0.4006 + 4046TIP3 H167530 5.214 3.469 12.220 -0.9945 -0.1910 -0.5088 + 4046TIP3 H267531 5.184 3.366 12.113 1.9600 -1.2141 -0.4589 + 4047TIP3 OH267532 6.282 10.877 11.724 0.1895 -0.3716 -0.2651 + 4047TIP3 H167533 6.375 10.897 11.731 0.5020 -1.9121 0.4250 + 4047TIP3 H267534 6.238 10.952 11.765 1.1865 -0.1870 0.5031 + 4048TIP3 OH267535 7.106 10.209 16.585 0.3286 -0.3389 -0.0727 + 4048TIP3 H167536 7.192 10.167 16.586 -0.0340 -1.0799 0.7202 + 4048TIP3 H267537 7.067 10.187 16.669 0.6536 2.7201 1.0176 + 4049TIP3 OH267538 1.098 7.674 9.604 0.0721 -0.0381 0.2827 + 4049TIP3 H167539 1.112 7.739 9.535 0.3424 -0.1392 0.2432 + 4049TIP3 H267540 1.076 7.726 9.681 0.0638 0.0900 0.1945 + 4050TIP3 OH267541 6.683 10.094 8.199 -0.0938 0.5927 -0.1627 + 4050TIP3 H167542 6.674 10.084 8.105 4.1590 0.5665 -0.7789 + 4050TIP3 H267543 6.673 10.188 8.214 -1.0491 0.5646 -0.5702 + 4051TIP3 OH267544 3.410 0.936 10.185 0.0490 -0.1961 -0.0316 + 4051TIP3 H167545 3.476 0.968 10.246 0.2875 -0.5959 -0.0748 + 4051TIP3 H267546 3.461 0.900 10.112 -0.2330 0.2783 -0.4706 + 4052TIP3 OH267547 10.785 5.898 14.620 0.3512 -0.2069 -0.5761 + 4052TIP3 H167548 10.801 5.979 14.668 -0.8406 1.3369 -2.5870 + 4052TIP3 H267549 10.796 5.828 14.684 -1.5690 1.7005 2.0051 + 4053TIP3 OH267550 4.971 1.808 15.072 0.0556 -0.0717 0.1130 + 4053TIP3 H167551 4.920 1.810 14.991 0.2428 0.7343 0.0049 + 4053TIP3 H267552 4.907 1.781 15.139 0.3552 -2.8184 -0.5752 + 4054TIP3 OH267553 0.796 2.307 8.368 0.1013 -0.0942 -0.1185 + 4054TIP3 H167554 0.757 2.302 8.281 -0.3084 -0.9306 0.1016 + 4054TIP3 H267555 0.826 2.398 8.376 -0.1076 0.0635 -1.0157 + 4055TIP3 OH267556 8.142 2.856 8.124 -0.1947 0.0415 -0.0809 + 4055TIP3 H167557 8.056 2.816 8.128 0.1719 -0.6460 2.9872 + 4055TIP3 H267558 8.126 2.945 8.094 -2.0467 0.1056 0.9767 + 4056TIP3 OH267559 1.495 6.124 10.623 0.4968 0.1767 -0.6072 + 4056TIP3 H167560 1.586 6.150 10.608 0.3568 1.5099 0.6527 + 4056TIP3 H267561 1.496 6.081 10.708 0.1630 -1.1444 -1.2428 + 4057TIP3 OH267562 9.699 8.028 16.399 -0.3783 -0.1033 -0.0163 + 4057TIP3 H167563 9.671 7.975 16.474 -2.1334 1.1464 0.2865 + 4057TIP3 H267564 9.713 7.964 16.329 0.2038 -1.1879 1.0524 + 4058TIP3 OH267565 4.395 4.060 10.821 -0.1701 0.8660 0.4033 + 4058TIP3 H167566 4.427 4.027 10.737 -1.7127 -2.0829 0.8490 + 4058TIP3 H267567 4.475 4.082 10.870 0.9292 -0.5576 -0.6499 + 4059TIP3 OH267568 8.463 0.348 11.082 0.4602 0.1599 -0.5120 + 4059TIP3 H167569 8.501 0.424 11.038 -0.4475 0.9194 -0.0399 + 4059TIP3 H267570 8.510 0.341 11.165 0.8396 -0.0656 -0.7454 + 4060TIP3 OH267571 4.664 9.419 10.369 0.0779 -0.3274 0.4046 + 4060TIP3 H167572 4.754 9.448 10.384 -0.0173 0.4747 -0.4661 + 4060TIP3 H267573 4.656 9.414 10.273 -0.4893 -1.4370 0.4928 + 4061TIP3 OH267574 3.038 5.732 11.836 0.1688 -0.2268 0.0239 + 4061TIP3 H167575 3.109 5.730 11.771 0.1347 -0.2339 -0.0129 + 4061TIP3 H267576 3.006 5.642 11.838 -0.3409 -0.0673 -0.5089 + 4062TIP3 OH267577 8.802 9.662 15.434 -0.0513 -0.6980 -0.2060 + 4062TIP3 H167578 8.743 9.638 15.505 -0.6663 2.1253 0.3427 + 4062TIP3 H267579 8.747 9.662 15.356 -0.0526 -1.0309 -0.2060 + 4063TIP3 OH267580 5.499 8.182 14.954 0.4260 -0.2849 -0.5080 + 4063TIP3 H167581 5.539 8.161 14.869 -0.2921 -1.5644 -0.5545 + 4063TIP3 H267582 5.410 8.146 14.948 -0.3022 1.3428 0.0807 + 4064TIP3 OH267583 11.285 11.541 11.312 0.0854 0.2676 0.0623 + 4064TIP3 H167584 11.206 11.510 11.267 0.1954 -0.2801 0.2306 + 4064TIP3 H267585 11.352 11.477 11.287 0.2613 0.2327 0.6292 + 4065TIP3 OH267586 2.362 3.510 13.853 0.0149 0.2948 0.3803 + 4065TIP3 H167587 2.380 3.418 13.831 1.8452 0.9695 -1.3244 + 4065TIP3 H267588 2.409 3.525 13.934 1.1090 0.1207 -0.2051 + 4066TIP3 OH267589 5.977 2.605 12.390 -0.3315 0.1279 -0.0325 + 4066TIP3 H167590 5.946 2.694 12.373 -1.5992 -0.2627 0.0849 + 4066TIP3 H267591 5.902 2.549 12.369 -0.7670 -0.6669 3.0381 + 4067TIP3 OH267592 9.739 0.956 7.479 0.3929 -0.2542 -0.0260 + 4067TIP3 H167593 9.759 0.981 7.389 -0.3477 -0.3070 -0.2139 + 4067TIP3 H267594 9.694 0.872 7.471 -0.0371 -0.0643 0.3573 + 4068TIP3 OH267595 2.328 1.256 12.234 0.5104 0.0020 -0.1486 + 4068TIP3 H167596 2.338 1.302 12.151 0.4396 -0.9737 -0.7148 + 4068TIP3 H267597 2.304 1.324 12.297 2.2760 1.0370 -0.5483 + 4069TIP3 OH267598 1.425 4.214 9.041 -0.3243 -0.0160 0.1605 + 4069TIP3 H167599 1.371 4.292 9.034 -0.4299 -0.0663 0.4091 + 4069TIP3 H267600 1.510 4.246 9.071 -0.1986 0.0678 -0.2693 + 4070TIP3 OH267601 6.117 5.538 8.925 -0.4396 -0.2923 -0.4839 + 4070TIP3 H167602 6.100 5.573 9.012 0.8708 0.2075 -0.4029 + 4070TIP3 H267603 6.210 5.554 8.910 -0.7620 0.1852 -2.2310 + 4071TIP3 OH267604 7.066 2.026 14.961 -0.3054 -0.2032 0.0187 + 4071TIP3 H167605 7.053 1.941 14.919 1.9324 -0.2457 -0.7466 + 4071TIP3 H267606 7.127 2.072 14.903 -1.0552 1.7493 0.6768 + 4072TIP3 OH267607 10.655 7.825 8.672 -0.2591 0.1643 -0.0146 + 4072TIP3 H167608 10.610 7.901 8.637 -0.6914 0.3521 0.9187 + 4072TIP3 H267609 10.744 7.831 8.637 -0.5093 0.6664 -0.5718 + 4073TIP3 OH267610 8.439 10.310 15.870 -0.9796 -0.4693 0.6565 + 4073TIP3 H167611 8.486 10.265 15.939 1.0484 -0.5134 -0.6707 + 4073TIP3 H267612 8.350 10.276 15.875 -0.5327 -1.4895 2.3384 + 4074TIP3 OH267613 4.631 0.474 7.870 0.2674 -0.2177 -0.4004 + 4074TIP3 H167614 4.725 0.459 7.861 0.1024 -2.3136 0.7984 + 4074TIP3 H267615 4.597 0.394 7.910 -1.7256 1.2297 1.0458 + 4075TIP3 OH267616 2.928 6.971 10.029 0.0129 0.2579 -0.5466 + 4075TIP3 H167617 2.979 6.900 10.066 0.0273 1.2856 1.5737 + 4075TIP3 H267618 2.881 7.009 10.104 0.2505 2.6566 -1.5007 + 4076TIP3 OH267619 6.153 7.893 15.928 -1.2073 0.2025 -0.3416 + 4076TIP3 H167620 6.208 7.891 15.849 0.9325 2.0388 0.9461 + 4076TIP3 H267621 6.188 7.823 15.983 -0.8875 0.6568 0.0374 + 4077TIP3 OH267622 3.499 3.636 10.355 -0.0569 -1.0207 0.1005 + 4077TIP3 H167623 3.485 3.558 10.408 -0.0892 -3.1046 -2.7123 + 4077TIP3 H267624 3.417 3.646 10.305 0.6455 -0.3622 -0.9581 + 4078TIP3 OH267625 9.462 9.604 13.166 0.1087 0.3023 -0.2669 + 4078TIP3 H167626 9.408 9.635 13.093 -1.5028 -1.9350 -0.1198 + 4078TIP3 H267627 9.497 9.520 13.136 0.9654 0.2350 0.8486 + 4079TIP3 OH267628 3.219 0.216 11.219 0.2633 -0.8549 -0.2894 + 4079TIP3 H167629 3.304 0.191 11.183 1.0208 -0.1275 0.9137 + 4079TIP3 H267630 3.155 0.165 11.169 1.5400 -3.0526 0.2466 + 4080TIP3 OH267631 10.096 9.383 13.580 0.9630 -0.5147 0.1772 + 4080TIP3 H167632 10.084 9.299 13.624 0.0662 -0.3319 0.2938 + 4080TIP3 H267633 10.129 9.441 13.649 2.8083 -1.0633 -0.1884 + 4081TIP3 OH267634 2.830 4.448 12.963 -0.3408 -0.0816 0.0643 + 4081TIP3 H167635 2.742 4.466 12.996 -1.2874 -2.3383 -0.9999 + 4081TIP3 H267636 2.856 4.528 12.918 -2.4419 0.2181 -0.7371 + 4082TIP3 OH267637 11.254 0.245 9.853 0.2298 0.7503 0.0763 + 4082TIP3 H167638 11.294 0.195 9.924 0.7881 0.0482 -0.7088 + 4082TIP3 H267639 11.165 0.210 9.847 -0.1130 1.4140 0.9745 + 4083TIP3 OH267640 5.963 8.969 11.175 -0.6886 0.0614 -0.4077 + 4083TIP3 H167641 5.904 8.899 11.205 -0.2376 -0.0806 0.1646 + 4083TIP3 H267642 6.009 8.930 11.101 -0.6527 -0.1431 -0.2790 + 4084TIP3 OH267643 5.795 11.587 16.958 0.0213 0.1049 -0.4886 + 4084TIP3 H167644 5.871 11.577 17.016 -1.0432 -0.2373 0.9291 + 4084TIP3 H267645 5.792 11.505 16.908 1.1281 0.5253 -1.2845 + 4085TIP3 OH267646 5.080 0.616 10.751 0.5003 0.4366 -0.3263 + 4085TIP3 H167647 5.043 0.567 10.678 0.8968 0.3048 -0.4420 + 4085TIP3 H267648 5.133 0.685 10.710 1.4766 -0.2026 -0.1781 + 4086TIP3 OH267649 10.978 6.282 14.460 0.2208 -0.1493 0.2986 + 4086TIP3 H167650 11.047 6.284 14.394 -0.4273 -1.4900 -0.4694 + 4086TIP3 H267651 10.912 6.343 14.426 0.9587 1.0716 0.9930 + 4087TIP3 OH267652 7.086 9.678 15.577 -0.0170 0.4637 0.0014 + 4087TIP3 H167653 7.177 9.652 15.589 -0.0732 0.5497 0.6666 + 4087TIP3 H267654 7.089 9.741 15.505 0.5207 0.8292 0.3346 + 4088TIP3 OH267655 1.298 0.236 8.680 -0.0959 0.4793 0.4575 + 4088TIP3 H167656 1.318 0.186 8.601 -1.3177 0.2304 0.2756 + 4088TIP3 H267657 1.383 0.266 8.713 0.5098 -0.2840 -0.3754 + 4089TIP3 OH267658 5.150 2.250 14.962 -0.2225 0.3362 0.1972 + 4089TIP3 H167659 5.057 2.233 14.950 -0.0929 -1.0899 1.0606 + 4089TIP3 H267660 5.154 2.309 15.037 -0.4340 0.5784 0.0200 + 4090TIP3 OH267661 5.742 2.880 10.910 -0.3321 0.6629 -0.2197 + 4090TIP3 H167662 5.768 2.843 10.994 0.3049 -0.3507 -0.8460 + 4090TIP3 H267663 5.745 2.975 10.923 1.0297 0.5372 0.5218 + 4091TIP3 OH267664 2.276 10.786 11.901 0.3197 0.0632 -0.2187 + 4091TIP3 H167665 2.199 10.759 11.850 -0.3322 0.2335 0.6377 + 4091TIP3 H267666 2.307 10.705 11.941 -0.3464 0.2138 0.6427 + 4092TIP3 OH267667 7.848 3.752 10.314 -0.2361 -0.3120 -0.4815 + 4092TIP3 H167668 7.862 3.677 10.372 -1.5234 -0.7394 -0.6883 + 4092TIP3 H267669 7.838 3.827 10.373 0.3245 -0.4202 -0.2422 + 4093TIP3 OH267670 9.932 2.148 8.091 0.1325 0.3575 0.1977 + 4093TIP3 H167671 9.859 2.210 8.101 0.3281 0.5199 0.6579 + 4093TIP3 H267672 9.902 2.087 8.024 -0.4495 0.3954 0.4113 + 4094TIP3 OH267673 8.120 7.585 10.390 0.2697 0.0337 -0.0831 + 4094TIP3 H167674 8.182 7.654 10.412 -0.0102 -0.1043 1.2399 + 4094TIP3 H267675 8.149 7.509 10.440 -0.4023 -0.3120 -0.2024 + 4095TIP3 OH267676 6.363 9.575 1.268 -0.3276 0.3797 0.6239 + 4095TIP3 H167677 6.368 9.567 1.172 -1.0002 0.0462 0.6115 + 4095TIP3 H267678 6.320 9.659 1.283 -0.1987 0.4433 0.6298 + 4096TIP3 OH267679 1.418 10.199 13.545 0.6747 0.2187 0.1230 + 4096TIP3 H167680 1.399 10.216 13.452 -1.1416 -0.3759 0.3484 + 4096TIP3 H267681 1.345 10.145 13.575 0.7408 1.1708 2.1451 + 4097TIP3 OH267682 1.706 7.381 14.699 -0.4672 -0.3813 -0.1896 + 4097TIP3 H167683 1.767 7.434 14.750 0.5578 0.1341 -1.8615 + 4097TIP3 H267684 1.728 7.291 14.721 -0.2231 -0.1609 0.4721 + 4098TIP3 OH267685 6.540 2.710 13.209 -0.0183 -0.4193 -0.1537 + 4098TIP3 H167686 6.509 2.686 13.296 -0.9276 -0.6763 -0.5328 + 4098TIP3 H267687 6.630 2.677 13.205 0.1602 -0.0768 0.8109 + 4099TIP3 OH267688 1.668 3.217 11.552 -0.7604 0.0144 -0.0046 + 4099TIP3 H167689 1.653 3.133 11.509 1.3325 0.6877 -2.3010 + 4099TIP3 H267690 1.743 3.255 11.506 -1.3712 2.9877 1.1825 + 4100TIP3 OH267691 3.978 7.451 11.034 0.3184 -0.4013 0.0381 + 4100TIP3 H167692 3.899 7.430 11.084 -0.6416 1.4658 -0.5664 + 4100TIP3 H267693 4.029 7.507 11.093 0.1789 0.1085 -0.3237 + 4101TIP3 OH267694 1.282 5.204 11.322 0.4487 0.2494 0.3509 + 4101TIP3 H167695 1.204 5.258 11.334 0.4974 0.6652 -1.0008 + 4101TIP3 H267696 1.355 5.260 11.350 0.3094 0.0280 1.1736 + 4102TIP3 OH267697 2.657 7.637 9.150 0.0942 -0.0337 0.3621 + 4102TIP3 H167698 2.588 7.698 9.175 -0.6356 -0.7741 0.2264 + 4102TIP3 H267699 2.615 7.578 9.087 0.9131 -0.3708 0.1110 + 4103TIP3 OH267700 8.538 0.932 15.229 0.1097 0.8802 -0.0815 + 4103TIP3 H167701 8.574 0.843 15.231 -0.6732 0.5680 0.4040 + 4103TIP3 H267702 8.602 0.984 15.278 -0.3777 0.2159 1.3242 + 4104TIP3 OH267703 11.596 11.020 12.883 -0.0897 0.2862 -0.4662 + 4104TIP3 H167704 11.679 11.065 12.897 -0.6939 0.8106 1.8147 + 4104TIP3 H267705 11.619 10.927 12.879 0.6801 0.4858 -0.8248 + 4105TIP3 OH267706 2.884 3.451 8.083 -0.2632 0.1904 0.2872 + 4105TIP3 H167707 2.936 3.424 8.007 -0.8153 -1.9248 0.5994 + 4105TIP3 H267708 2.939 3.430 8.159 -0.5474 0.3563 0.5420 + 4106TIP3 OH267709 6.090 11.229 12.090 0.5107 0.1998 -0.5839 + 4106TIP3 H167710 6.123 11.319 12.084 0.2122 0.4324 0.8756 + 4106TIP3 H267711 6.166 11.177 12.116 0.1177 0.4997 1.3063 + 4107TIP3 OH267712 7.890 6.934 13.618 0.2008 -0.4649 0.5306 + 4107TIP3 H167713 7.921 6.898 13.701 -0.4002 -1.5446 0.3139 + 4107TIP3 H267714 7.968 6.939 13.563 0.4718 -0.4641 0.9108 + 4108TIP3 OH267715 6.410 7.597 16.574 -0.2035 0.3631 -0.6353 + 4108TIP3 H167716 6.372 7.509 16.571 -0.0168 -0.0089 2.9851 + 4108TIP3 H267717 6.502 7.584 16.551 0.2655 -0.8179 1.5858 + 4109TIP3 OH267718 6.393 6.668 10.744 -0.4207 0.3692 -0.7510 + 4109TIP3 H167719 6.380 6.616 10.665 -0.9957 0.7202 -0.8944 + 4109TIP3 H267720 6.388 6.758 10.715 1.6381 0.5582 -0.6784 + 4110TIP3 OH267721 3.187 5.422 10.536 0.4615 0.2278 -0.0439 + 4110TIP3 H167722 3.246 5.491 10.506 1.4019 -0.8192 -0.6801 + 4110TIP3 H267723 3.100 5.449 10.505 1.1049 0.1913 -1.9553 + 4111TIP3 OH267724 10.631 4.783 11.164 0.4015 -0.4776 -0.2398 + 4111TIP3 H167725 10.565 4.715 11.149 0.1004 -0.1176 -0.5489 + 4111TIP3 H267726 10.602 4.829 11.242 -0.6841 0.8276 -1.3716 + 4112TIP3 OH267727 0.449 3.339 13.953 -0.3506 0.1456 -0.3810 + 4112TIP3 H167728 0.366 3.309 13.989 -0.1933 -0.1548 -0.2532 + 4112TIP3 H267729 0.427 3.412 13.896 -0.7017 0.0644 -0.3500 + 4113TIP3 OH267730 9.617 11.652 10.991 0.0333 -0.4453 -0.4031 + 4113TIP3 H167731 9.603 11.567 10.948 2.1157 -1.5124 0.8772 + 4113TIP3 H267732 9.711 11.667 10.983 -0.4925 2.7342 -2.2511 + 4114TIP3 OH267733 2.840 8.360 13.891 0.0123 0.1735 0.4056 + 4114TIP3 H167734 2.835 8.283 13.835 0.2629 0.1728 0.3829 + 4114TIP3 H267735 2.839 8.434 13.831 -0.0455 0.1821 0.4173 + 4115TIP3 OH267736 1.885 0.998 16.116 -0.5293 -0.1182 -0.3760 + 4115TIP3 H167737 1.888 1.048 16.035 -1.3379 0.1411 -0.2547 + 4115TIP3 H267738 1.821 1.044 16.170 0.1939 -0.1257 0.5208 + 4116TIP3 OH267739 8.773 10.252 16.359 -0.0991 -0.0316 0.2442 + 4116TIP3 H167740 8.797 10.342 16.340 -0.7452 -0.1243 -1.1293 + 4116TIP3 H267741 8.737 10.254 16.448 2.7056 0.5059 1.4526 + 4117TIP3 OH267742 0.298 2.139 13.162 0.7498 0.2569 -0.8014 + 4117TIP3 H167743 0.375 2.137 13.105 0.9078 0.0713 -0.5800 + 4117TIP3 H267744 0.239 2.203 13.120 1.4926 1.2539 -0.3586 + 4118TIP3 OH267745 11.708 3.688 9.053 0.2673 0.1791 0.0416 + 4118TIP3 H167746 11.642 3.708 8.986 0.2745 -0.4639 -0.1630 + 4118TIP3 H267747 11.658 3.660 9.129 0.3033 -0.8500 -0.2931 + 4119TIP3 OH267748 7.112 2.924 11.038 -0.2615 0.1523 -0.1971 + 4119TIP3 H167749 7.107 2.829 11.050 -0.8174 0.4645 3.0266 + 4119TIP3 H267750 7.021 2.954 11.041 -0.0018 1.0655 3.4499 + 4120TIP3 OH267751 11.040 3.311 9.649 0.0703 0.4510 0.4075 + 4120TIP3 H167752 11.068 3.226 9.616 1.5877 1.3427 -0.7649 + 4120TIP3 H267753 11.026 3.297 9.742 -1.7793 -1.5453 -0.0845 + 4121TIP3 OH267754 3.614 8.189 10.132 0.0899 0.4173 0.2961 + 4121TIP3 H167755 3.609 8.207 10.226 -0.6831 -0.7830 0.5042 + 4121TIP3 H267756 3.666 8.262 10.097 2.1049 -0.1236 1.9323 + 4122TIP3 OH267757 1.399 8.475 14.773 -0.0183 0.2246 0.5134 + 4122TIP3 H167758 1.364 8.458 14.861 1.7186 -0.8514 1.0574 + 4122TIP3 H267759 1.349 8.550 14.741 -2.0693 -0.5980 1.5942 + 4123TIP3 OH267760 3.854 5.181 8.354 0.5617 0.5207 -0.1994 + 4123TIP3 H167761 3.804 5.154 8.431 0.2252 1.4317 -0.0848 + 4123TIP3 H267762 3.902 5.102 8.327 0.4341 0.1064 0.7494 + 4124TIP3 OH267763 10.638 2.318 10.231 0.3055 0.2258 -0.0831 + 4124TIP3 H167764 10.661 2.241 10.282 2.1394 -1.1570 -2.7534 + 4124TIP3 H267765 10.603 2.380 10.295 1.0884 -1.8771 2.5520 + 4125TIP3 OH267766 4.537 1.617 16.210 0.3256 -0.3357 0.3168 + 4125TIP3 H167767 4.627 1.587 16.214 0.8781 0.9599 -1.2604 + 4125TIP3 H267768 4.542 1.712 16.217 -0.9036 -0.2391 0.2024 + 4126TIP3 OH267769 2.682 10.316 13.493 -0.7145 0.0863 0.2535 + 4126TIP3 H167770 2.632 10.326 13.574 -1.4292 0.3324 -0.2045 + 4126TIP3 H267771 2.710 10.224 13.493 0.0026 0.2885 1.1668 + 4127TIP3 OH267772 11.709 0.828 11.253 0.9079 0.1508 0.6856 + 4127TIP3 H167773 11.617 0.851 11.261 0.7614 -0.9125 2.7964 + 4127TIP3 H267774 11.718 0.794 11.164 -0.7818 0.1206 0.5027 + 4128TIP3 OH267775 7.878 10.292 12.539 0.3174 0.3485 -0.0339 + 4128TIP3 H167776 7.814 10.362 12.548 0.3559 0.2396 1.2573 + 4128TIP3 H267777 7.829 10.218 12.503 0.3073 1.0629 -1.5222 + 4129TIP3 OH267778 3.450 7.788 10.086 0.6621 -0.0924 -0.2425 + 4129TIP3 H167779 3.356 7.782 10.103 0.7459 -3.1988 -0.1653 + 4129TIP3 H267780 3.458 7.793 9.991 0.4106 0.5687 -0.2268 + 4130TIP3 OH267781 9.475 7.067 12.377 0.1953 -0.1468 -0.0357 + 4130TIP3 H167782 9.485 6.973 12.361 -0.7053 -0.5340 1.4721 + 4130TIP3 H267783 9.561 7.096 12.408 -0.2699 -1.1605 2.4596 + 4131TIP3 OH267784 6.933 1.379 16.751 -0.4254 -0.3593 -0.2549 + 4131TIP3 H167785 6.932 1.369 16.656 -2.2764 0.5190 -0.3643 + 4131TIP3 H267786 6.946 1.473 16.765 -0.5545 -0.4305 0.3528 + 4132TIP3 OH267787 2.887 0.042 9.876 -0.0631 0.1804 0.5740 + 4132TIP3 H167788 2.849 -0.044 9.859 1.4732 -0.4335 0.0201 + 4132TIP3 H267789 2.817 0.093 9.916 -1.2938 -1.0127 -0.0248 + 4133TIP3 OH267790 3.955 7.685 12.869 -0.1298 0.1146 -0.4760 + 4133TIP3 H167791 4.049 7.693 12.851 0.0805 2.8186 1.1987 + 4133TIP3 H267792 3.913 7.724 12.792 0.1045 -0.7826 -1.0726 + 4134TIP3 OH267793 8.118 9.871 13.620 -0.0216 -0.1023 0.1472 + 4134TIP3 H167794 8.078 9.905 13.700 0.6858 1.6316 -0.1734 + 4134TIP3 H267795 8.091 9.933 13.552 -0.2807 -1.3178 -0.8946 + 4135TIP3 OH267796 6.833 4.092 12.183 -0.0451 -1.0415 -0.1846 + 4135TIP3 H167797 6.872 4.146 12.114 -1.1512 0.9366 0.6391 + 4135TIP3 H267798 6.905 4.037 12.214 1.6863 1.1807 0.0336 + 4136TIP3 OH267799 2.356 6.362 10.203 0.4436 -0.0305 0.4481 + 4136TIP3 H167800 2.267 6.361 10.166 1.1191 -0.0143 -1.2853 + 4136TIP3 H267801 2.354 6.295 10.271 -1.0657 0.4257 0.9123 + 4137TIP3 OH267802 8.740 0.200 9.390 -0.1543 0.0288 0.6802 + 4137TIP3 H167803 8.751 0.288 9.355 0.4485 0.1212 1.0769 + 4137TIP3 H267804 8.818 0.152 9.359 -0.2593 -0.2402 0.8227 + 4138TIP3 OH267805 3.536 10.927 3.199 -0.3748 0.3837 -0.4929 + 4138TIP3 H167806 3.601 10.925 3.129 1.1246 0.5025 0.8407 + 4138TIP3 H267807 3.453 10.945 3.154 0.2785 -1.0071 -2.3866 + 4139TIP3 OH267808 2.219 4.670 10.292 -0.2761 -0.1983 0.0738 + 4139TIP3 H167809 2.234 4.664 10.386 -1.8532 -1.2737 0.3059 + 4139TIP3 H267810 2.124 4.679 10.284 -0.2155 -0.6141 -1.4230 + 4140TIP3 OH267811 10.102 5.019 15.256 -0.4167 -0.2794 0.0991 + 4140TIP3 H167812 10.150 4.946 15.216 -1.2081 -1.1878 0.7790 + 4140TIP3 H267813 10.015 5.014 15.218 -0.5684 0.1209 0.3951 + 4141TIP3 OH267814 8.507 1.432 14.799 0.2583 -0.3485 0.0511 + 4141TIP3 H167815 8.591 1.391 14.821 -0.7684 -2.8020 -0.2944 + 4141TIP3 H267816 8.461 1.438 14.883 0.5696 0.5454 0.1664 + 4142TIP3 OH267817 2.626 11.113 8.412 -0.1044 0.1866 0.6298 + 4142TIP3 H167818 2.623 11.021 8.441 2.7758 0.1341 1.0527 + 4142TIP3 H267819 2.718 11.128 8.391 -0.4062 3.1339 1.0432 + 4143TIP3 OH267820 10.659 7.352 9.129 -0.3782 0.3045 0.2343 + 4143TIP3 H167821 10.710 7.271 9.138 1.8586 1.4102 -1.5154 + 4143TIP3 H267822 10.603 7.353 9.206 0.2955 -2.3631 0.8724 + 4144TIP3 OH267823 4.963 5.052 11.023 0.3233 0.1775 0.2067 + 4144TIP3 H167824 4.993 4.965 10.996 -0.3282 -0.2333 0.7616 + 4144TIP3 H267825 4.871 5.038 11.048 0.9613 0.4726 2.9172 + 4145TIP3 OH267826 0.143 10.334 13.512 0.1976 0.5976 -1.0848 + 4145TIP3 H167827 0.237 10.335 13.495 0.4166 0.9502 0.0966 + 4145TIP3 H267828 0.103 10.358 13.428 1.3262 4.7984 -0.6314 + 4146TIP3 OH267829 1.554 1.675 13.018 -0.6178 -0.2236 0.6369 + 4146TIP3 H167830 1.540 1.757 13.065 -0.6002 -0.6379 1.3829 + 4146TIP3 H267831 1.466 1.639 13.007 -0.5729 -0.4157 0.8915 + 4147TIP3 OH267832 1.281 7.459 14.825 0.0559 -0.2652 0.0483 + 4147TIP3 H167833 1.273 7.552 14.846 -0.4059 -0.0421 -0.9918 + 4147TIP3 H267834 1.205 7.419 14.867 0.3443 -0.1952 0.6330 + 4148TIP3 OH267835 3.480 7.309 15.010 -0.4617 0.1804 0.1977 + 4148TIP3 H167836 3.517 7.395 14.991 -2.7191 1.4127 1.1386 + 4148TIP3 H267837 3.557 7.252 15.016 1.2429 2.3956 1.0687 + 4149TIP3 OH267838 3.726 10.149 13.715 -0.2466 0.2466 0.1496 + 4149TIP3 H167839 3.751 10.084 13.782 -0.4749 0.0524 0.0484 + 4149TIP3 H267840 3.643 10.116 13.680 0.6454 -0.5225 -1.3513 + 4150TIP3 OH267841 6.294 10.702 13.549 -0.0351 0.5175 -0.1541 + 4150TIP3 H167842 6.265 10.612 13.532 1.6239 -0.5179 1.9752 + 4150TIP3 H267843 6.327 10.732 13.465 -0.3841 -0.9538 -0.8601 + 4151TIP3 OH267844 6.579 7.724 11.170 -0.1297 -0.6501 0.3246 + 4151TIP3 H167845 6.599 7.646 11.118 1.2952 0.2008 -0.4876 + 4151TIP3 H267846 6.622 7.796 11.122 -0.3780 0.4473 1.6850 + 4152TIP3 OH267847 0.304 10.074 14.067 0.3287 0.0111 -0.0719 + 4152TIP3 H167848 0.381 10.087 14.123 0.8646 4.1930 -1.4463 + 4152TIP3 H267849 0.319 10.131 13.992 -3.3985 -0.2956 -1.2462 + 4153TIP3 OH267850 10.876 2.614 14.782 -0.0914 0.1363 -0.3049 + 4153TIP3 H167851 10.874 2.707 14.805 1.0235 0.1082 -0.0342 + 4153TIP3 H267852 10.788 2.582 14.802 -0.4920 1.1334 -0.4212 + 4154TIP3 OH267853 3.725 7.724 12.027 0.0115 0.2935 -0.0485 + 4154TIP3 H167854 3.694 7.747 12.115 -0.5658 0.0233 -0.1745 + 4154TIP3 H267855 3.804 7.777 12.014 0.2960 0.0771 0.7676 + 4155TIP3 OH267856 6.532 2.934 13.063 -0.5705 0.0926 0.0377 + 4155TIP3 H167857 6.627 2.932 13.053 -0.6531 0.9622 -1.1371 + 4155TIP3 H267858 6.514 2.874 13.135 0.8103 -0.6010 -0.1699 + 4156TIP3 OH267859 8.698 0.430 10.140 0.1627 0.4346 0.0572 + 4156TIP3 H167860 8.679 0.501 10.202 1.6492 1.1070 -0.2224 + 4156TIP3 H267861 8.674 0.350 10.188 -0.4939 1.0503 0.7882 + 4157TIP3 OH267862 4.770 11.534 15.217 0.3816 -0.3625 -0.5487 + 4157TIP3 H167863 4.725 11.462 15.171 -1.7649 0.9134 -0.5598 + 4157TIP3 H267864 4.851 11.546 15.167 -1.0000 -0.2743 -2.9163 + 4158TIP3 OH267865 5.193 8.791 13.861 -0.3506 -0.1109 -0.1148 + 4158TIP3 H167866 5.112 8.837 13.841 -0.1855 0.4331 0.4306 + 4158TIP3 H267867 5.222 8.829 13.945 1.7806 1.5631 -1.4856 + 4159TIP3 OH267868 0.882 9.412 12.234 -0.2467 -0.1888 -0.3307 + 4159TIP3 H167869 0.790 9.427 12.216 0.0147 1.2417 -0.6042 + 4159TIP3 H267870 0.921 9.500 12.237 0.9860 -0.7259 0.4235 + 4160TIP3 OH267871 3.747 8.268 12.241 0.5901 -0.1782 -0.5906 + 4160TIP3 H167872 3.774 8.360 12.241 2.7461 -0.7541 -0.3366 + 4160TIP3 H267873 3.779 8.234 12.158 -0.0448 -0.7522 -0.6076 + 4161TIP3 OH267874 0.032 7.708 9.264 0.0499 -0.3144 -0.0517 + 4161TIP3 H167875 -0.054 7.668 9.279 -0.5683 1.1478 0.5629 + 4161TIP3 H267876 0.095 7.638 9.282 -1.0116 -1.7952 -1.7861 + 4162TIP3 OH267877 5.537 9.020 12.433 0.4365 0.2231 0.1050 + 4162TIP3 H167878 5.516 9.096 12.487 1.6194 1.6034 -1.2695 + 4162TIP3 H267879 5.581 9.057 12.356 0.3674 -1.8042 -0.9725 + 4163TIP3 OH267880 4.250 8.484 13.723 0.0137 0.1563 0.0176 + 4163TIP3 H167881 4.282 8.465 13.635 0.0507 0.7744 -0.1090 + 4163TIP3 H267882 4.328 8.489 13.777 0.1490 1.4807 -0.2555 + 4164TIP3 OH267883 2.458 1.279 15.168 0.0914 -0.2782 0.1656 + 4164TIP3 H167884 2.549 1.294 15.191 -0.3388 1.6098 0.7873 + 4164TIP3 H267885 2.411 1.280 15.252 -1.0262 3.1316 -0.3451 + 4165TIP3 OH267886 7.669 1.842 8.622 -0.2897 0.4012 -0.1704 + 4165TIP3 H167887 7.630 1.755 8.621 0.0756 0.1473 -3.2472 + 4165TIP3 H267888 7.603 1.899 8.582 0.1580 1.1660 0.1492 + 4166TIP3 OH267889 7.203 3.083 13.455 -0.3123 -0.5096 1.1722 + 4166TIP3 H167890 7.202 3.160 13.511 -0.2952 -1.7447 2.9807 + 4166TIP3 H267891 7.224 3.011 13.515 -1.8845 -2.1422 -0.1163 + 4167TIP3 OH267892 8.422 0.115 11.691 -0.3049 0.1074 -0.3858 + 4167TIP3 H167893 8.470 0.167 11.755 1.4465 -0.9381 -0.7808 + 4167TIP3 H267894 8.422 0.026 11.727 -1.9824 0.0669 -0.4037 + 4168TIP3 OH267895 1.923 9.634 10.151 -0.0769 -0.1049 0.3284 + 4168TIP3 H167896 1.881 9.634 10.237 -0.3196 0.7573 0.2149 + 4168TIP3 H267897 1.878 9.703 10.102 0.4807 -0.1688 -0.2842 + 4169TIP3 OH267898 4.082 11.437 15.113 -0.6472 0.1112 0.1411 + 4169TIP3 H167899 4.049 11.412 15.200 -2.3085 1.0868 -0.1771 + 4169TIP3 H267900 4.170 11.470 15.130 -0.9311 0.2618 1.4574 + 4170TIP3 OH267901 8.494 3.907 9.079 -0.3760 -0.0073 -0.1015 + 4170TIP3 H167902 8.494 3.876 8.988 3.1268 -0.7488 0.0137 + 4170TIP3 H267903 8.428 3.853 9.123 -0.5421 -1.2038 -1.7242 + 4171TIP3 OH267904 1.988 7.931 9.782 0.0498 -0.0478 -0.0518 + 4171TIP3 H167905 1.925 7.866 9.813 -0.0049 -0.6558 -1.3882 + 4171TIP3 H267906 2.057 7.880 9.739 1.3195 0.6288 1.0966 + 4172TIP3 OH267907 1.396 4.672 9.661 0.1800 0.0264 0.2213 + 4172TIP3 H167908 1.369 4.695 9.750 -1.1646 -3.8317 0.9972 + 4172TIP3 H267909 1.318 4.688 9.607 -0.5026 -1.7857 0.6206 + 4173TIP3 OH267910 3.692 3.630 10.872 0.2712 0.5167 0.1348 + 4173TIP3 H167911 3.647 3.663 10.950 -0.0048 -0.8504 0.5797 + 4173TIP3 H267912 3.626 3.635 10.803 -0.4145 -0.8854 0.6431 + 4174TIP3 OH267913 5.555 9.229 12.640 0.2483 -0.4842 -0.0945 + 4174TIP3 H167914 5.512 9.183 12.712 1.2411 -0.5316 0.4781 + 4174TIP3 H267915 5.602 9.301 12.682 -3.4897 2.9861 -1.1489 + 4175TIP3 OH267916 10.105 8.903 14.778 0.5377 0.0995 -0.1800 + 4175TIP3 H167917 10.132 8.864 14.695 1.7042 -0.6470 0.5324 + 4175TIP3 H267918 10.053 8.835 14.821 -1.8861 1.2054 -1.1433 + 4176TIP3 OH267919 9.929 5.125 14.946 -0.0026 -0.4508 -0.2983 + 4176TIP3 H167920 9.919 5.177 15.025 -1.3784 1.1019 -1.4107 + 4176TIP3 H267921 10.022 5.129 14.926 -0.0311 1.4868 -0.2282 + 4177TIP3 OH267922 8.865 2.833 15.801 0.8996 -0.4507 0.1966 + 4177TIP3 H167923 8.814 2.868 15.728 -0.5868 -0.4348 1.1719 + 4177TIP3 H267924 8.829 2.877 15.878 0.3305 -2.5920 1.2571 + 4178TIP3 OH267925 3.424 10.508 13.475 0.2257 -0.2141 -0.2074 + 4178TIP3 H167926 3.369 10.568 13.426 -0.2656 0.2117 0.8234 + 4178TIP3 H267927 3.363 10.462 13.533 0.9554 0.4290 1.1291 + 4179TIP3 OH267928 1.022 3.269 11.381 0.6421 0.1055 -0.3275 + 4179TIP3 H167929 1.021 3.365 11.388 -1.1061 0.0589 0.6213 + 4179TIP3 H267930 0.944 3.248 11.329 1.5475 -0.7880 -1.3930 + 4180TIP3 OH267931 7.887 9.150 15.492 0.0345 -0.3645 1.0881 + 4180TIP3 H167932 7.820 9.107 15.545 -0.4629 -1.3712 -0.2971 + 4180TIP3 H267933 7.888 9.101 15.410 0.9584 0.9728 0.2575 + 4181TIP3 OH267934 6.460 6.457 10.059 -0.0610 -0.2512 -0.0695 + 4181TIP3 H167935 6.384 6.419 10.103 -0.0048 0.7476 0.9471 + 4181TIP3 H267936 6.464 6.547 10.092 1.6267 -0.3150 -0.0079 + 4182TIP3 OH267937 6.025 9.173 14.532 0.3704 -0.2028 -0.2907 + 4182TIP3 H167938 6.085 9.117 14.483 1.8899 -1.8332 3.0664 + 4182TIP3 H267939 5.938 9.140 14.512 1.0722 -2.0125 -0.4784 + 4183TIP3 OH267940 10.178 0.742 13.693 0.5837 -0.4364 0.0399 + 4183TIP3 H167941 10.258 0.764 13.647 0.1269 0.4611 -0.3404 + 4183TIP3 H267942 10.146 0.825 13.728 -0.2290 -0.7581 0.0941 + 4184TIP3 OH267943 1.107 11.073 11.857 0.4458 0.4689 -0.9494 + 4184TIP3 H167944 1.046 11.128 11.808 2.3924 -0.6176 -4.9554 + 4184TIP3 H267945 1.121 10.996 11.802 -1.1043 -3.7212 3.7084 + 4185TIP3 OH267946 1.909 2.123 9.387 -0.3739 0.1637 -0.4230 + 4185TIP3 H167947 1.895 2.030 9.402 -1.2066 0.6201 2.1675 + 4185TIP3 H267948 1.986 2.144 9.441 -1.7025 1.4006 1.0847 + 4186TIP3 OH267949 11.023 8.470 13.830 -0.0980 0.2214 0.0465 + 4186TIP3 H167950 11.007 8.382 13.866 2.4902 -0.9170 -1.2971 + 4186TIP3 H267951 10.968 8.474 13.752 1.0495 -0.9886 -0.8767 + 4187TIP3 OH267952 11.166 3.116 13.833 -0.3521 0.1907 -0.6137 + 4187TIP3 H167953 11.212 3.045 13.788 -2.3649 -1.2401 -0.5735 + 4187TIP3 H267954 11.153 3.083 13.922 0.6579 1.6039 0.0965 + 4188TIP3 OH267955 3.000 9.899 12.739 -0.3224 0.0924 -0.5141 + 4188TIP3 H167956 2.945 9.923 12.664 -2.9706 -0.1486 1.2372 + 4188TIP3 H267957 3.066 9.968 12.744 -0.7139 0.6653 -2.4244 + 4189TIP3 OH267958 9.848 3.672 9.234 -0.3231 -0.0374 -0.2143 + 4189TIP3 H167959 9.861 3.577 9.230 0.7757 0.0524 0.4843 + 4189TIP3 H267960 9.756 3.683 9.255 -0.3981 -0.9731 0.0082 + 4190TIP3 OH267961 3.621 7.870 15.079 -0.3114 -0.2977 -0.6942 + 4190TIP3 H167962 3.623 7.964 15.095 -0.4261 -0.2845 -0.7502 + 4190TIP3 H267963 3.528 7.846 15.090 -0.5604 -0.1353 -2.1703 + 4191TIP3 OH267964 6.935 0.248 13.263 0.2738 0.1464 -0.0207 + 4191TIP3 H167965 6.904 0.165 13.299 0.2998 0.8671 1.7690 + 4191TIP3 H267966 6.876 0.314 13.300 -0.3731 0.8774 -2.1904 + 4192TIP3 OH267967 7.280 6.733 12.830 -0.7734 0.1566 -0.7205 + 4192TIP3 H167968 7.185 6.744 12.836 -0.7287 0.3968 -0.3687 + 4192TIP3 H267969 7.296 6.707 12.740 -1.2203 -0.3537 -0.6563 + 4193TIP3 OH267970 8.163 2.985 13.842 0.5020 -0.1616 0.0943 + 4193TIP3 H167971 8.158 2.927 13.919 1.8247 -0.4675 -0.0191 + 4193TIP3 H267972 8.220 2.938 13.781 0.9771 0.9267 -0.3153 + 4194TIP3 OH267973 9.100 2.425 10.238 -0.2471 1.0179 0.4807 + 4194TIP3 H167974 9.015 2.457 10.209 -0.5082 0.1705 0.2682 + 4194TIP3 H267975 9.160 2.498 10.224 -0.7577 1.2984 -0.2951 + 4195TIP3 OH267976 6.200 3.306 13.082 0.2272 0.1994 0.0314 + 4195TIP3 H167977 6.141 3.356 13.138 1.0731 2.2919 -0.8441 + 4195TIP3 H267978 6.287 3.336 13.106 0.7231 -0.4048 -0.9511 + 4196TIP3 OH267979 6.429 3.933 13.978 -0.2032 0.2031 -0.0638 + 4196TIP3 H167980 6.402 3.929 13.886 -1.0033 1.4490 0.0970 + 4196TIP3 H267981 6.404 3.849 14.014 -2.0280 0.5519 -0.4332 + 4197TIP3 OH267982 0.853 7.121 10.168 -0.4148 0.0710 0.0544 + 4197TIP3 H167983 0.944 7.097 10.155 -0.0979 0.7673 0.8727 + 4197TIP3 H267984 0.857 7.211 10.201 -1.3993 0.1619 -0.0527 + 4198TIP3 OH267985 0.301 5.344 14.871 0.0295 0.6036 -0.0968 + 4198TIP3 H167986 0.327 5.269 14.818 0.3900 0.5734 0.1150 + 4198TIP3 H267987 0.275 5.411 14.808 -1.8669 -0.2341 -0.2717 + 4199TIP3 OH267988 3.858 5.366 9.845 -0.3488 0.7545 -0.5910 + 4199TIP3 H167989 3.929 5.328 9.792 -0.9267 -0.7250 -0.3640 + 4199TIP3 H267990 3.899 5.439 9.891 0.3131 1.7521 -2.6353 + 4200TIP3 OH267991 6.933 4.147 15.357 0.0678 0.5774 0.1330 + 4200TIP3 H167992 6.920 4.052 15.359 -1.6531 0.7765 1.8050 + 4200TIP3 H267993 6.905 4.176 15.444 3.0632 2.3554 0.6382 + 4201TIP3 OH267994 4.616 0.848 11.948 0.2624 -0.0082 0.4094 + 4201TIP3 H167995 4.703 0.807 11.949 -0.0941 -0.9616 -1.9153 + 4201TIP3 H267996 4.633 0.942 11.937 1.0314 -0.3910 -2.1732 + 4202TIP3 OH267997 4.326 9.529 16.211 0.1062 0.0284 -0.2651 + 4202TIP3 H167998 4.248 9.479 16.235 -0.3241 1.4337 1.4464 + 4202TIP3 H267999 4.308 9.561 16.123 -0.1022 -1.7991 -0.9316 + 4203TIP3 OH268000 1.812 0.390 9.908 -0.3959 -0.5586 0.2025 + 4203TIP3 H168001 1.881 0.454 9.926 0.8909 -1.7334 -0.3700 + 4203TIP3 H268002 1.793 0.350 9.993 -1.9827 1.2367 0.7846 + 4204TIP3 OH268003 9.530 2.582 10.859 -0.2440 -0.4851 -0.0697 + 4204TIP3 H168004 9.513 2.502 10.909 -1.9977 -1.4194 -2.0332 + 4204TIP3 H268005 9.562 2.644 10.924 0.2017 -2.4568 1.6984 + 4205TIP3 OH268006 2.151 0.410 10.443 -0.1226 -0.2313 0.6845 + 4205TIP3 H168007 2.238 0.448 10.430 0.5038 -1.7338 0.2654 + 4205TIP3 H268008 2.095 0.457 10.382 0.8860 -0.8507 -0.7785 + 4206TIP3 OH268009 5.756 3.235 9.698 -0.4259 -0.3337 -0.0300 + 4206TIP3 H168010 5.802 3.315 9.723 -1.7936 0.9290 -1.4027 + 4206TIP3 H268011 5.673 3.238 9.746 -0.3811 -1.0870 0.1144 + 4207TIP3 OH268012 3.853 10.618 8.440 0.2551 -0.8871 0.2956 + 4207TIP3 H168013 3.794 10.635 8.514 -1.4021 2.2554 -1.5645 + 4207TIP3 H268014 3.940 10.613 8.480 -0.5363 1.0230 2.4819 + 4208TIP3 OH268015 0.833 5.712 11.707 -0.2847 -0.1117 0.5292 + 4208TIP3 H168016 0.778 5.699 11.784 -0.2819 0.9694 0.7407 + 4208TIP3 H268017 0.904 5.648 11.716 -1.5549 -1.6070 0.1872 + 4209TIP3 OH268018 3.665 5.793 13.438 -0.3846 -0.0715 0.4130 + 4209TIP3 H168019 3.591 5.853 13.450 -0.3334 0.2758 -0.8454 + 4209TIP3 H268020 3.691 5.806 13.346 0.4430 -1.0982 0.4921 + 4210TIP3 OH268021 3.892 2.660 7.701 0.0007 0.5591 -0.5242 + 4210TIP3 H168022 3.958 2.591 7.698 -1.3996 -0.8218 -1.7715 + 4210TIP3 H268023 3.834 2.636 7.774 0.2936 1.2031 -0.0718 + 4211TIP3 OH268024 6.774 1.024 11.235 -0.4811 -0.2429 -0.4586 + 4211TIP3 H168025 6.742 1.080 11.164 0.0339 -1.5927 -1.8171 + 4211TIP3 H268026 6.866 1.049 11.244 -0.7431 0.4868 0.3174 + 4212TIP3 OH268027 3.273 6.574 12.082 -0.1753 0.1478 -0.3090 + 4212TIP3 H168028 3.207 6.604 12.019 0.7835 1.4221 -0.7712 + 4212TIP3 H268029 3.264 6.479 12.084 0.3985 -0.0607 -3.1672 + 4213TIP3 OH268030 1.215 11.677 14.234 0.3563 0.2512 -0.5553 + 4213TIP3 H168031 1.183 11.634 14.155 1.1364 -1.3168 -0.0722 + 4213TIP3 H268032 1.262 11.754 14.202 1.2988 -0.7543 -1.7090 + 4214TIP3 OH268033 9.651 3.685 12.120 -0.1575 -0.0495 0.3344 + 4214TIP3 H168034 9.616 3.599 12.142 -1.0634 0.4852 1.0881 + 4214TIP3 H268035 9.579 3.729 12.074 0.2523 0.3474 0.0674 + 4215TIP3 OH268036 10.170 3.551 13.248 0.1991 0.2966 -0.3152 + 4215TIP3 H168037 10.115 3.535 13.171 -2.2349 0.4644 1.2736 + 4215TIP3 H268038 10.188 3.464 13.283 -0.2875 0.2889 -0.0665 + 4216TIP3 OH268039 11.295 7.432 15.064 0.1473 0.5630 0.2222 + 4216TIP3 H168040 11.214 7.471 15.096 -1.4898 -1.2220 -1.4421 + 4216TIP3 H268041 11.293 7.446 14.969 0.6526 -1.3634 -0.1243 + 4217TIP3 OH268042 9.514 2.592 14.139 0.2953 0.5547 -0.3191 + 4217TIP3 H168043 9.535 2.534 14.066 -0.9971 2.0492 -2.0058 + 4217TIP3 H268044 9.431 2.632 14.113 -0.3554 0.9214 2.1620 + 4218TIP3 OH268045 9.842 2.822 7.174 -0.5306 0.1421 0.0164 + 4218TIP3 H168046 9.809 2.887 7.112 -0.7263 -0.4235 -0.4975 + 4218TIP3 H268047 9.873 2.872 7.249 1.3884 0.9856 -1.2685 + 4219TIP3 OH268048 0.253 6.346 9.331 -0.3852 0.0255 0.2084 + 4219TIP3 H168049 0.336 6.342 9.380 -0.0917 1.1820 -0.1533 + 4219TIP3 H268050 0.190 6.382 9.394 -0.1006 1.1359 -0.1133 + 4220TIP3 OH268051 9.619 6.174 8.806 1.2631 -0.0750 0.5190 + 4220TIP3 H168052 9.632 6.145 8.896 0.5821 -0.0407 0.6312 + 4220TIP3 H268053 9.538 6.131 8.778 0.9966 0.6038 0.2216 + 4221TIP3 OH268054 9.569 7.617 9.406 0.2390 -0.2260 -0.8375 + 4221TIP3 H168055 9.546 7.580 9.320 -1.1660 1.3979 -1.2315 + 4221TIP3 H268056 9.609 7.701 9.385 1.3526 -0.5093 0.0859 + 4222TIP3 OH268057 1.922 5.018 10.937 0.3364 0.1485 -0.7801 + 4222TIP3 H168058 2.016 5.026 10.949 0.2664 0.8898 -0.6813 + 4222TIP3 H268059 1.908 5.033 10.844 0.2060 1.1813 -0.5993 + 4223TIP3 OH268060 0.505 2.385 9.121 0.3445 -0.1130 0.2218 + 4223TIP3 H168061 0.519 2.324 9.194 1.5749 2.4996 2.3960 + 4223TIP3 H268062 0.576 2.365 9.060 1.0872 -0.5013 1.1752 + 4224TIP3 OH268063 9.473 10.214 13.656 -0.7815 0.2124 0.6292 + 4224TIP3 H168064 9.530 10.138 13.661 -1.5437 -0.4673 -0.6473 + 4224TIP3 H268065 9.465 10.232 13.563 0.2435 2.5450 0.9141 + 4225TIP3 OH268066 3.032 3.623 9.060 -0.3454 0.1053 0.1768 + 4225TIP3 H168067 3.014 3.543 9.108 0.1210 0.3193 0.7296 + 4225TIP3 H268068 3.095 3.597 8.993 0.0880 0.0743 0.5890 + 4226TIP3 OH268069 6.722 11.174 14.537 -0.5793 0.6080 -0.3078 + 4226TIP3 H168070 6.706 11.226 14.616 2.5061 0.9828 0.2024 + 4226TIP3 H268071 6.725 11.239 14.466 -0.3942 0.6771 -0.2394 + 4227TIP3 OH268072 9.565 8.851 14.178 0.7999 -0.0033 -0.0944 + 4227TIP3 H168073 9.578 8.787 14.108 -0.3467 -1.2296 0.7817 + 4227TIP3 H268074 9.528 8.927 14.134 -0.1891 -0.8660 -0.8120 + 4228TIP3 OH268075 9.677 8.840 12.532 0.2664 -0.4351 0.0017 + 4228TIP3 H168076 9.707 8.855 12.443 0.7895 1.0774 0.4048 + 4228TIP3 H268077 9.590 8.880 12.535 -0.1142 -1.2472 -0.0608 + 4229TIP3 OH268078 8.575 3.586 10.877 0.1581 -0.5282 -0.5699 + 4229TIP3 H168079 8.587 3.529 10.953 0.2772 -1.9270 -1.5870 + 4229TIP3 H268080 8.496 3.553 10.834 0.2126 0.0911 -1.1709 + 4230TIP3 OH268081 10.928 0.762 13.247 0.4708 -0.2361 -0.3608 + 4230TIP3 H168082 10.881 0.843 13.267 0.5053 -0.2179 -0.3560 + 4230TIP3 H268083 10.935 0.762 13.151 -0.0229 -0.5038 -0.4036 + 4231TIP3 OH268084 10.360 3.173 13.253 -0.7685 -0.2518 -0.3299 + 4231TIP3 H168085 10.373 3.095 13.308 -2.4078 -0.1320 0.2655 + 4231TIP3 H268086 10.272 3.203 13.275 -1.1371 0.3091 -2.4144 + 4232TIP3 OH268087 10.237 2.548 12.535 -0.7650 -0.2116 0.2004 + 4232TIP3 H168088 10.211 2.621 12.591 -1.2858 -0.1505 -0.1225 + 4232TIP3 H268089 10.216 2.576 12.446 1.2370 0.2218 -0.1931 + 4233TIP3 OH268090 1.930 2.679 12.313 0.6360 -0.2865 0.6732 + 4233TIP3 H168091 1.912 2.593 12.351 -0.6037 -1.6809 -2.7031 + 4233TIP3 H268092 2.004 2.664 12.254 -0.4204 0.5826 -0.9553 + 4234TIP3 OH268093 0.374 10.473 14.283 -0.1543 0.0726 0.2078 + 4234TIP3 H168094 0.436 10.510 14.221 -0.1302 -0.9086 -0.3607 + 4234TIP3 H268095 0.424 10.408 14.332 -0.2724 0.5658 0.9994 + 4235TIP3 OH268096 8.166 8.318 11.122 -0.6769 0.4540 -0.1023 + 4235TIP3 H168097 8.192 8.391 11.067 3.0420 1.4919 2.6429 + 4235TIP3 H268098 8.138 8.359 11.204 -0.9401 -1.1605 0.6501 + 4236TIP3 OH268099 9.686 6.321 10.782 0.0333 0.2345 -0.1579 + 4236TIP3 H168100 9.660 6.269 10.706 -2.2756 3.4994 -1.8372 + 4236TIP3 H268101 9.772 6.356 10.759 1.0936 -1.7667 0.5104 + 4237TIP3 OH268102 10.343 0.696 14.820 0.2632 0.2172 -0.1836 + 4237TIP3 H168103 10.388 0.678 14.738 2.1566 0.5721 0.7205 + 4237TIP3 H268104 10.306 0.783 14.809 2.7777 1.4292 0.1895 + 4238TIP3 OH268105 1.867 5.551 9.016 -0.0966 0.0734 -0.0904 + 4238TIP3 H168106 1.913 5.467 9.010 1.7464 0.9569 0.9434 + 4238TIP3 H268107 1.904 5.604 8.946 -1.3659 0.0223 -0.8376 + 4239TIP3 OH268108 4.805 1.497 12.450 -0.0725 -0.2747 -0.7959 + 4239TIP3 H168109 4.720 1.541 12.455 0.9202 1.6685 0.8264 + 4239TIP3 H268110 4.788 1.408 12.479 -1.4339 0.3286 0.3793 + 4240TIP3 OH268111 8.925 11.241 14.984 -0.0631 0.9650 0.4421 + 4240TIP3 H168112 8.996 11.195 14.939 -0.0883 -1.2731 2.5029 + 4240TIP3 H268113 8.969 11.294 15.051 -0.2391 -0.2675 1.5853 + 4241TIP3 OH268114 1.828 8.873 10.562 -0.2630 -0.2404 0.0290 + 4241TIP3 H168115 1.815 8.822 10.642 -0.4216 0.1936 0.2842 + 4241TIP3 H268116 1.889 8.943 10.587 2.2408 -1.9279 -1.0258 + 4242TIP3 OH268117 10.255 10.870 13.282 0.0994 -0.1143 0.2581 + 4242TIP3 H168118 10.186 10.823 13.235 0.0206 -0.5008 0.7491 + 4242TIP3 H268119 10.318 10.802 13.306 -0.1839 -0.0393 1.2765 + 4243TIP3 OH268120 4.369 4.238 11.093 -0.3067 0.1827 0.3101 + 4243TIP3 H168121 4.403 4.307 11.150 -0.2418 -1.2602 2.0711 + 4243TIP3 H268122 4.443 4.179 11.080 -0.4829 0.2008 -0.8505 + 4244TIP3 OH268123 7.035 7.335 14.483 -0.0902 0.4187 0.0457 + 4244TIP3 H168124 7.071 7.383 14.409 -1.2236 0.4133 -0.5330 + 4244TIP3 H268125 7.091 7.358 14.557 1.5384 -0.1709 -0.9526 + 4245TIP3 OH268126 5.791 5.069 15.618 -0.1885 0.1481 -0.4253 + 4245TIP3 H168127 5.853 4.996 15.623 -1.5461 -1.0448 -0.5186 + 4245TIP3 H268128 5.753 5.074 15.706 -0.4785 0.4201 -0.5667 + 4246TIP3 OH268129 11.102 1.636 7.825 0.5422 -0.6676 -0.6075 + 4246TIP3 H168130 11.116 1.698 7.753 -0.1515 -0.4144 -0.5361 + 4246TIP3 H268131 11.183 1.585 7.829 0.5057 -0.8331 -1.7054 + 4247TIP3 OH268132 0.505 1.713 10.056 0.0356 0.0542 0.6691 + 4247TIP3 H168133 0.444 1.656 10.008 -0.3716 0.9099 0.1371 + 4247TIP3 H268134 0.448 1.773 10.105 0.4303 0.9311 0.0822 + 4248TIP3 OH268135 3.834 1.180 11.326 -0.5797 -0.5204 0.0541 + 4248TIP3 H168136 3.811 1.226 11.246 -1.1551 -1.1912 -0.1710 + 4248TIP3 H268137 3.922 1.212 11.347 -0.7823 0.3262 -0.3429 + 4249TIP3 OH268138 0.597 9.632 15.184 0.1205 0.2354 0.5806 + 4249TIP3 H168139 0.630 9.639 15.273 -0.2841 -0.3901 0.7885 + 4249TIP3 H268140 0.513 9.587 15.194 -0.5387 1.2999 0.0170 + 4250TIP3 OH268141 7.816 4.239 11.122 -0.0802 0.4563 -0.6867 + 4250TIP3 H168142 7.860 4.283 11.194 -1.0295 1.6787 -0.8383 + 4250TIP3 H268143 7.848 4.283 11.043 -0.3896 0.3044 -0.9022 + 4251TIP3 OH268144 4.733 7.414 10.504 0.3079 -1.0776 0.2285 + 4251TIP3 H168145 4.770 7.465 10.432 -0.1198 0.8064 1.2677 + 4251TIP3 H268146 4.769 7.455 10.583 -0.3906 -2.1396 1.1223 + 4252TIP3 OH268147 0.582 1.244 13.244 0.0892 0.5949 0.5179 + 4252TIP3 H168148 0.532 1.181 13.296 -0.6869 1.2363 0.5638 + 4252TIP3 H268149 0.587 1.322 13.299 0.3631 0.8448 0.1447 + 4253TIP3 OH268150 3.728 1.558 16.396 0.0671 -0.5582 -0.3096 + 4253TIP3 H168151 3.662 1.626 16.393 -0.2788 -0.8414 0.7418 + 4253TIP3 H268152 3.680 1.478 16.416 0.6985 -0.8054 0.2572 + 4254TIP3 OH268153 11.302 5.792 8.169 0.8130 0.0793 0.1736 + 4254TIP3 H168154 11.285 5.737 8.093 0.3014 0.7157 -0.1751 + 4254TIP3 H268155 11.383 5.838 8.148 1.3119 -0.6177 0.5208 + 4255TIP3 OH268156 10.199 4.639 11.327 0.1246 0.1021 -0.4752 + 4255TIP3 H168157 10.258 4.682 11.389 -0.7208 0.8045 -0.1576 + 4255TIP3 H268158 10.238 4.656 11.241 -0.1096 1.3609 -0.3426 + 4256TIP3 OH268159 4.507 5.735 13.382 0.1092 -0.0839 -0.0886 + 4256TIP3 H168160 4.415 5.710 13.387 -0.1417 0.9714 3.1987 + 4256TIP3 H268161 4.506 5.827 13.357 0.3308 -0.2307 -0.6554 + 4257TIP3 OH268162 8.364 0.024 9.839 0.3200 -0.1743 0.2402 + 4257TIP3 H168163 8.444 0.053 9.795 0.9500 -0.7894 0.9761 + 4257TIP3 H268164 8.389 0.013 9.930 -0.7808 0.2979 0.6217 + 4258TIP3 OH268165 2.811 4.152 9.744 -0.0397 0.2092 0.0900 + 4258TIP3 H168166 2.887 4.200 9.711 -0.1706 0.4002 0.0715 + 4258TIP3 H268167 2.848 4.070 9.777 0.4953 1.2112 2.1508 + 4259TIP3 OH268168 10.406 9.925 10.055 -0.3005 0.2082 0.1664 + 4259TIP3 H168169 10.338 9.858 10.054 -0.7127 0.5307 2.3395 + 4259TIP3 H268170 10.365 10.000 10.098 1.2193 0.6259 0.9404 + 4260TIP3 OH268171 8.206 11.255 9.779 -0.0327 -0.6515 0.2458 + 4260TIP3 H168172 8.182 11.236 9.688 1.0572 -1.4070 0.1052 + 4260TIP3 H268173 8.176 11.344 9.793 1.2379 0.0845 -1.3793 + 4261TIP3 OH268174 9.116 1.157 14.287 -0.0332 0.5311 -0.4171 + 4261TIP3 H168175 9.050 1.089 14.299 -0.4461 1.1220 0.8179 + 4261TIP3 H268176 9.130 1.161 14.192 -1.0596 -0.2729 -0.6127 + 4262TIP3 OH268177 5.924 8.441 9.264 0.3058 -0.0557 -0.1757 + 4262TIP3 H168178 5.970 8.400 9.337 0.7015 -0.8043 -0.8280 + 4262TIP3 H268179 5.916 8.371 9.199 -1.1242 0.2648 -0.3641 + 4263TIP3 OH268180 3.208 6.682 12.728 0.0159 0.1737 -0.7121 + 4263TIP3 H168181 3.178 6.690 12.638 -0.9512 0.7944 -0.3410 + 4263TIP3 H268182 3.265 6.758 12.741 -1.0558 0.9221 -0.3368 + 4264TIP3 OH268183 9.146 9.550 13.612 -0.1700 -0.4117 0.1654 + 4264TIP3 H168184 9.158 9.460 13.581 0.7512 0.6447 -2.9190 + 4264TIP3 H268185 9.064 9.578 13.572 -0.6650 0.0093 1.4537 + 4265TIP3 OH268186 3.138 7.443 12.344 0.1045 0.2127 0.4538 + 4265TIP3 H168187 3.224 7.417 12.312 0.8350 0.8669 1.8250 + 4265TIP3 H268188 3.140 7.539 12.343 -0.6196 0.2319 0.4704 + 4266TIP3 OH268189 8.490 11.453 8.820 -0.0003 -0.0391 -0.3281 + 4266TIP3 H168190 8.560 11.458 8.886 -0.5044 -1.2376 0.3315 + 4266TIP3 H268191 8.532 11.410 8.745 -0.2277 -1.6219 0.4069 + 4267TIP3 OH268192 1.380 8.620 8.326 -0.0144 -0.1136 0.2779 + 4267TIP3 H168193 1.333 8.582 8.252 0.2770 -1.3815 0.7106 + 4267TIP3 H268194 1.405 8.544 8.380 0.2541 0.7356 1.3869 + 4268TIP3 OH268195 10.265 4.004 13.997 -0.2250 0.7991 0.2396 + 4268TIP3 H168196 10.174 4.025 14.015 -0.4414 0.4597 -0.4277 + 4268TIP3 H268197 10.270 3.909 14.004 -0.1506 0.7240 -0.6868 + 4269TIP3 OH268198 11.464 0.420 11.415 -0.0054 -0.2775 -0.6362 + 4269TIP3 H168199 11.501 0.332 11.409 -0.9688 -0.6009 -3.2349 + 4269TIP3 H268200 11.540 0.478 11.423 0.7243 -1.2190 -0.5609 + 4270TIP3 OH268201 7.587 11.628 10.073 -0.3483 -0.2206 0.0690 + 4270TIP3 H168202 7.619 11.572 10.145 0.3614 1.4843 1.1377 + 4270TIP3 H268203 7.644 11.606 10.000 0.9119 0.1522 0.9061 + 4271TIP3 OH268204 4.288 1.397 7.858 0.2694 -0.4777 -0.5407 + 4271TIP3 H168205 4.230 1.382 7.933 0.0019 -1.0661 -0.8596 + 4271TIP3 H268206 4.247 1.468 7.810 -0.0231 -0.6874 -0.6007 + 4272TIP3 OH268207 11.301 2.317 13.648 -0.1974 -0.4917 -0.1850 + 4272TIP3 H168208 11.240 2.390 13.649 1.0764 0.9494 -4.3158 + 4272TIP3 H268209 11.248 2.242 13.620 -0.5115 0.3271 -1.9269 + 4273TIP3 OH268210 9.380 7.205 9.333 0.1468 0.5165 0.1520 + 4273TIP3 H168211 9.406 7.222 9.242 -0.2266 -2.5597 -0.6397 + 4273TIP3 H268212 9.315 7.135 9.326 -1.7278 1.8549 2.6797 + 4274TIP3 OH268213 3.878 8.612 13.270 -0.2611 -0.2268 0.2903 + 4274TIP3 H168214 3.921 8.551 13.329 0.3108 -0.4484 -0.3415 + 4274TIP3 H268215 3.830 8.557 13.208 -0.5363 -0.0094 0.3087 + 4275TIP3 OH268216 1.885 5.204 13.641 -0.4591 -0.0914 -0.2694 + 4275TIP3 H168217 1.804 5.160 13.667 -1.4651 2.2212 0.7324 + 4275TIP3 H268218 1.874 5.295 13.669 2.8455 0.1505 0.7186 + 4276TIP3 OH268219 7.838 5.184 11.265 -0.3067 0.0632 -0.1092 + 4276TIP3 H168220 7.765 5.209 11.209 0.3086 2.0640 -0.1171 + 4276TIP3 H268221 7.830 5.090 11.276 -0.9348 -0.2789 -2.8788 + 4277TIP3 OH268222 0.029 5.126 8.977 -0.3683 0.0773 -0.0392 + 4277TIP3 H168223 0.083 5.181 8.920 -0.3842 -0.2185 -0.3415 + 4277TIP3 H268224 0.053 5.036 8.955 1.7143 -0.0851 2.3966 + 4278TIP3 OH268225 10.931 4.844 10.389 0.3270 0.4944 0.8505 + 4278TIP3 H168226 10.956 4.778 10.453 0.4934 0.6797 0.9790 + 4278TIP3 H268227 10.835 4.839 10.385 0.3952 -0.6834 -0.1403 + 4279TIP3 OH268228 11.023 7.239 10.628 0.0749 0.4397 0.3313 + 4279TIP3 H168229 11.006 7.217 10.720 -0.6784 0.1124 0.1258 + 4279TIP3 H268230 11.106 7.287 10.630 0.4531 -0.2188 1.0886 + 4280TIP3 OH268231 2.781 8.668 14.752 -0.0966 0.8012 0.2746 + 4280TIP3 H168232 2.805 8.600 14.815 0.8329 -1.1437 -2.0075 + 4280TIP3 H268233 2.830 8.646 14.673 -2.5241 2.0455 -1.7355 + 4281TIP3 OH268234 6.190 8.593 15.009 -0.5592 0.4077 0.5328 + 4281TIP3 H168235 6.275 8.556 14.984 -0.8940 -0.3393 0.4577 + 4281TIP3 H268236 6.194 8.684 14.981 -0.3216 0.0027 -0.8154 + 4282TIP3 OH268237 9.863 5.371 13.379 0.2687 -0.6176 0.0111 + 4282TIP3 H168238 9.772 5.370 13.347 0.1210 -1.7173 0.3995 + 4282TIP3 H268239 9.904 5.298 13.333 1.2479 0.4669 -0.8935 + 4283TIP3 OH268240 2.415 10.735 13.684 -0.4462 -0.3635 -0.9137 + 4283TIP3 H168241 2.468 10.667 13.725 -1.5520 -0.5419 0.3125 + 4283TIP3 H268242 2.441 10.816 13.729 -1.2467 -0.4628 -0.2603 + 4284TIP3 OH268243 10.560 3.627 12.446 0.0573 0.1172 0.4552 + 4284TIP3 H168244 10.524 3.539 12.448 0.4164 -0.0192 1.0884 + 4284TIP3 H268245 10.492 3.680 12.403 0.3263 -0.6671 -0.9776 + 4285TIP3 OH268246 1.421 9.382 14.602 0.0849 -0.4348 0.2444 + 4285TIP3 H168247 1.451 9.463 14.644 2.0376 0.4276 -2.5336 + 4285TIP3 H268248 1.488 9.317 14.623 1.6749 0.2805 -2.1517 + 4286TIP3 OH268249 9.772 0.902 10.910 -0.3771 -0.3925 0.4796 + 4286TIP3 H168250 9.804 0.912 10.999 1.4440 1.3850 -0.2844 + 4286TIP3 H268251 9.789 0.811 10.888 0.8992 -0.3864 1.3518 + 4287TIP3 OH268252 7.489 3.518 9.352 0.5590 -0.1998 0.1014 + 4287TIP3 H168253 7.538 3.591 9.391 1.3082 -2.0870 3.0384 + 4287TIP3 H268254 7.503 3.445 9.413 -1.8034 -2.2574 -1.6310 + 4288TIP3 OH268255 8.592 9.230 8.475 -0.2661 -0.3198 0.1626 + 4288TIP3 H168256 8.554 9.269 8.554 1.8157 -0.2937 1.2288 + 4288TIP3 H268257 8.531 9.253 8.405 -2.3231 -0.5407 1.7625 + 4289TIP3 OH268258 5.828 7.226 16.295 0.6116 0.4452 -0.5869 + 4289TIP3 H168259 5.894 7.256 16.232 -1.8953 1.1136 -3.0952 + 4289TIP3 H268260 5.822 7.132 16.280 -0.4647 0.7026 -1.9281 + 4290TIP3 OH268261 2.650 8.276 14.854 -0.5578 0.3903 -0.1333 + 4290TIP3 H168262 2.671 8.261 14.946 0.4083 0.3292 -0.3503 + 4290TIP3 H268263 2.612 8.193 14.824 -0.5768 0.3034 0.1288 + 4291TIP3 OH268264 1.359 4.128 13.047 0.3829 0.6552 -0.6587 + 4291TIP3 H168265 1.432 4.179 13.083 0.4444 0.6168 -0.7260 + 4291TIP3 H268266 1.345 4.165 12.960 -1.2303 2.2278 0.2239 + 4292TIP3 OH268267 3.831 4.602 12.602 0.0451 0.6648 -0.2305 + 4292TIP3 H168268 3.848 4.696 12.606 -1.5962 1.0250 -0.9740 + 4292TIP3 H268269 3.827 4.582 12.508 -0.6904 0.0604 -0.0747 + 4293TIP3 OH268270 8.461 4.391 13.805 0.3346 0.4227 0.1344 + 4293TIP3 H168271 8.374 4.353 13.817 0.7379 -0.2934 0.9305 + 4293TIP3 H268272 8.521 4.320 13.829 1.1563 0.6498 -1.1836 + 4294TIP3 OH268273 7.853 9.530 9.560 -0.1221 0.5884 -0.8694 + 4294TIP3 H168274 7.902 9.609 9.538 0.2594 0.2368 -1.3155 + 4294TIP3 H268275 7.776 9.532 9.502 -0.3105 0.8204 -0.6126 + 4295TIP3 OH268276 7.988 0.810 10.228 0.2738 0.1256 -0.2958 + 4295TIP3 H168277 7.986 0.841 10.318 0.3273 0.8626 -0.5470 + 4295TIP3 H268278 7.896 0.801 10.203 0.2594 0.0076 -0.2022 + 4296TIP3 OH268279 0.760 8.390 12.218 -0.0936 0.5615 -0.3844 + 4296TIP3 H168280 0.676 8.388 12.264 -0.1731 0.3745 -0.5385 + 4296TIP3 H268281 0.823 8.415 12.285 0.3099 -2.7399 0.6354 + 4297TIP3 OH268282 11.488 3.849 11.214 -0.2927 -0.0606 0.3081 + 4297TIP3 H168283 11.459 3.771 11.167 -0.6479 1.0737 -1.4324 + 4297TIP3 H268284 11.407 3.891 11.243 -0.1916 0.4428 -0.1112 + 4298TIP3 OH268285 11.593 8.009 8.963 -0.2940 -0.2670 -0.0299 + 4298TIP3 H168286 11.627 8.047 8.882 0.4328 -0.4198 0.1967 + 4298TIP3 H268287 11.668 7.967 9.003 -1.0248 -1.7260 -0.1277 + 4299TIP3 OH268288 6.775 5.638 15.602 0.2248 -0.5366 0.1581 + 4299TIP3 H168289 6.814 5.639 15.689 0.0289 2.0334 0.3001 + 4299TIP3 H268290 6.815 5.713 15.557 -2.4181 0.4899 -0.6530 + 4300TIP3 OH268291 3.678 2.219 12.423 0.4930 0.2899 0.1987 + 4300TIP3 H168292 3.660 2.242 12.514 -1.5671 3.3431 -0.8338 + 4300TIP3 H268293 3.694 2.303 12.380 0.2217 -0.9427 -2.4942 + 4301TIP3 OH268294 0.233 8.563 13.275 0.2062 -0.5217 0.3248 + 4301TIP3 H168295 0.278 8.618 13.210 0.5921 -2.5536 -1.2277 + 4301TIP3 H268296 0.295 8.493 13.294 -0.3913 -0.6336 2.0097 + 4302TIP3 OH268297 4.579 7.098 11.505 -0.9322 -0.0116 0.0146 + 4302TIP3 H168298 4.532 7.156 11.565 -1.9549 0.5031 -1.2326 + 4302TIP3 H268299 4.661 7.079 11.549 -2.1198 -0.6186 2.1023 + 4303TIP3 OH268300 1.515 1.701 14.094 0.3086 0.0834 -0.2113 + 4303TIP3 H168301 1.515 1.797 14.090 -0.9917 0.1430 0.4602 + 4303TIP3 H268302 1.536 1.674 14.005 1.7544 0.9662 -0.1712 + 4304TIP3 OH268303 0.520 3.216 7.937 0.5569 -0.1798 -0.8849 + 4304TIP3 H168304 0.568 3.184 7.860 -0.6438 1.0471 -2.2031 + 4304TIP3 H268305 0.526 3.311 7.931 1.7778 -0.0319 1.4635 + 4305TIP3 OH268306 0.379 5.992 10.401 0.3540 -0.1071 -0.3822 + 4305TIP3 H168307 0.388 6.085 10.421 -0.5282 0.2611 -1.6241 + 4305TIP3 H268308 0.290 5.970 10.427 0.6924 -0.7399 0.3186 + 4306TIP3 OH268309 8.055 8.893 11.702 -0.2109 -0.2789 -0.3659 + 4306TIP3 H168310 8.037 8.986 11.690 -1.9730 -0.8682 -3.2318 + 4306TIP3 H268311 8.148 8.884 11.681 -0.0015 0.8290 0.0197 + 4307TIP3 OH268312 3.655 10.625 15.262 0.4449 0.7166 -0.1491 + 4307TIP3 H168313 3.562 10.641 15.246 0.4710 -0.1908 -1.3347 + 4307TIP3 H268314 3.658 10.582 15.348 -0.2259 0.7974 -0.0834 + 4308TIP3 OH268315 5.861 2.726 11.769 -0.1080 -0.1353 -0.1460 + 4308TIP3 H168316 5.859 2.817 11.798 -2.0353 0.1377 -0.9813 + 4308TIP3 H268317 5.788 2.719 11.707 1.7270 -1.5107 -2.3466 + 4309TIP3 OH268318 3.738 4.945 10.069 -0.3509 -0.6043 0.4200 + 4309TIP3 H168319 3.704 5.033 10.054 0.4524 -0.6506 -2.1480 + 4309TIP3 H268320 3.689 4.890 10.008 -1.1760 -2.0890 2.3084 + 4310TIP3 OH268321 1.236 1.092 13.136 0.3378 0.6954 0.3840 + 4310TIP3 H168322 1.142 1.105 13.127 0.0710 -0.8673 0.6473 + 4310TIP3 H268323 1.271 1.103 13.047 -0.4129 -0.8717 -0.1476 + 4311TIP3 OH268324 11.179 1.173 12.275 0.0470 -0.3907 -0.1687 + 4311TIP3 H168325 11.162 1.196 12.366 -0.7461 1.1650 -0.6751 + 4311TIP3 H268326 11.122 1.230 12.224 1.7525 0.0595 -1.7174 + 4312TIP3 OH268327 7.746 5.757 10.691 -0.4804 -0.0224 -0.5171 + 4312TIP3 H168328 7.709 5.668 10.689 -1.3928 0.2700 1.2816 + 4312TIP3 H268329 7.724 5.790 10.778 1.1565 1.4345 -0.6070 + 4313TIP3 OH268330 8.944 2.728 9.358 0.0597 0.2775 0.6623 + 4313TIP3 H168331 9.019 2.717 9.417 -0.7242 0.4815 1.7291 + 4313TIP3 H268332 8.945 2.820 9.333 0.5976 0.1136 0.0712 + 4314TIP3 OH268333 9.600 3.470 15.711 -0.0423 0.3806 -0.4092 + 4314TIP3 H168334 9.529 3.427 15.664 1.1072 -1.5284 -0.5107 + 4314TIP3 H268335 9.564 3.493 15.796 -0.0071 -3.5029 0.8286 + 4315TIP3 OH268336 4.278 2.198 13.338 -0.6806 0.1550 -0.0049 + 4315TIP3 H168337 4.310 2.140 13.408 -0.2757 0.2092 -0.1391 + 4315TIP3 H268338 4.336 2.180 13.264 0.3067 1.6537 0.3463 + 4316TIP3 OH268339 11.459 0.855 11.830 0.3334 -0.1481 -0.4210 + 4316TIP3 H168340 11.505 0.936 11.854 1.6088 -0.7526 -0.7342 + 4316TIP3 H268341 11.476 0.795 11.903 1.2996 -0.8513 -1.1942 + 4317TIP3 OH268342 3.505 11.479 13.748 0.3765 0.3406 -0.2390 + 4317TIP3 H168343 3.434 11.420 13.723 1.4121 -0.6537 -0.9385 + 4317TIP3 H268344 3.471 11.527 13.823 -0.4160 -1.3889 0.5712 + 4318TIP3 OH268345 0.887 6.936 13.937 0.0330 -0.6090 -0.2123 + 4318TIP3 H168346 0.969 6.970 13.973 0.0233 -1.7752 1.0145 + 4318TIP3 H268347 0.906 6.843 13.919 -0.5489 -0.5066 -1.4858 + 4319TIP3 OH268348 3.719 0.768 11.970 0.1152 0.2694 0.3099 + 4319TIP3 H168349 3.738 0.858 11.943 1.4319 0.5773 2.0929 + 4319TIP3 H268350 3.781 0.751 12.041 1.6732 -2.8917 -1.5510 + 4320TIP3 OH268351 4.591 3.352 8.264 0.1713 -0.5204 0.5897 + 4320TIP3 H168352 4.516 3.335 8.319 0.3210 -2.1903 0.3175 + 4320TIP3 H268353 4.570 3.310 8.180 0.6067 0.6324 -0.1255 + 4321TIP3 OH268354 6.676 10.742 9.233 0.2619 -0.3303 -0.0658 + 4321TIP3 H168355 6.601 10.801 9.228 -1.8647 -2.9380 -2.0985 + 4321TIP3 H268356 6.689 10.727 9.327 -1.6353 0.3799 0.3433 + 4322TIP3 OH268357 9.805 3.791 11.658 0.3655 -0.8620 -0.2195 + 4322TIP3 H168358 9.900 3.802 11.667 0.3351 -1.3425 0.8140 + 4322TIP3 H268359 9.789 3.797 11.564 1.2182 0.7687 -0.3009 + 4323TIP3 OH268360 11.575 9.302 15.562 -0.2747 0.6997 0.1987 + 4323TIP3 H168361 11.484 9.297 15.592 -0.2654 1.1398 0.3033 + 4323TIP3 H268362 11.624 9.252 15.628 -0.3618 0.9853 0.4846 + 4324TIP3 OH268363 8.272 3.545 13.030 0.1733 0.0817 0.0182 + 4324TIP3 H168364 8.329 3.622 13.029 0.5630 -0.2165 -1.0074 + 4324TIP3 H268365 8.251 3.528 12.939 -1.2389 -0.0660 0.3447 + 4325TIP3 OH268366 3.746 7.988 11.529 0.1220 -0.0354 0.0363 + 4325TIP3 H168367 3.824 7.967 11.581 0.0856 -2.1926 -0.6570 + 4325TIP3 H268368 3.679 8.007 11.593 0.9508 0.8121 0.6751 + 4326TIP3 OH268369 5.970 4.168 13.778 -0.1004 -0.0476 -0.2246 + 4326TIP3 H168370 6.008 4.227 13.714 0.8128 0.0095 0.3389 + 4326TIP3 H268371 5.898 4.217 13.818 1.6054 1.3500 1.3404 + 4327TIP3 OH268372 4.694 8.366 11.289 -0.3314 0.0659 -0.2489 + 4327TIP3 H168373 4.658 8.294 11.340 -0.0762 1.5741 2.2270 + 4327TIP3 H268374 4.642 8.442 11.315 1.5740 1.4047 -0.1417 + 4328TIP3 OH268375 1.744 5.054 11.700 0.5923 -0.4911 -0.0911 + 4328TIP3 H168376 1.798 4.999 11.643 -0.4895 -1.5683 -0.1258 + 4328TIP3 H268377 1.671 4.997 11.726 -0.3041 0.7882 0.2897 + 4329TIP3 OH268378 2.486 0.352 13.056 0.5038 -0.5485 -0.5294 + 4329TIP3 H168379 2.473 0.385 12.967 -1.1929 2.6454 0.7234 + 4329TIP3 H268380 2.398 0.346 13.092 1.2135 -0.6008 1.2973 + 4330TIP3 OH268381 4.925 6.686 13.464 0.3505 -0.4031 0.2214 + 4330TIP3 H168382 5.013 6.724 13.463 0.0022 0.4198 -0.3097 + 4330TIP3 H268383 4.932 6.606 13.412 1.0399 -0.9662 1.1489 + 4331TIP3 OH268384 1.496 9.609 14.745 0.0185 0.2062 -0.1430 + 4331TIP3 H168385 1.586 9.613 14.778 0.8244 -1.1537 -1.9662 + 4331TIP3 H268386 1.443 9.644 14.816 1.9226 0.5033 1.2272 + 4332TIP3 OH268387 3.016 4.538 10.348 -0.1683 0.3028 0.2220 + 4332TIP3 H168388 3.105 4.569 10.360 -0.8109 1.5853 2.0780 + 4332TIP3 H268389 3.026 4.455 10.302 1.9338 0.6708 -0.0888 + 4333TIP3 OH268390 11.183 5.178 11.612 -0.1987 -0.0314 0.5290 + 4333TIP3 H168391 11.180 5.132 11.696 1.0113 -0.9047 0.1216 + 4333TIP3 H268392 11.271 5.160 11.578 -0.5926 0.4920 -0.8247 + 4334TIP3 OH268393 8.500 5.959 13.229 0.6694 -0.2426 -0.1847 + 4334TIP3 H168394 8.470 5.880 13.273 0.7004 -0.0450 0.1944 + 4334TIP3 H268395 8.588 5.938 13.198 -0.0335 -1.0283 -1.8078 + 4335TIP3 OH268396 0.377 8.238 8.425 0.0946 0.1291 -0.2517 + 4335TIP3 H168397 0.373 8.143 8.431 -0.3943 0.1936 0.5275 + 4335TIP3 H268398 0.446 8.263 8.487 -1.3638 0.4277 1.3366 + 4336TIP3 OH268399 10.373 4.693 11.692 0.0805 -0.3822 0.4515 + 4336TIP3 H168400 10.415 4.653 11.768 0.8562 -0.1505 0.1472 + 4336TIP3 H268401 10.288 4.649 11.686 0.3844 -1.0516 0.9086 + 4337TIP3 OH268402 4.367 0.382 10.851 0.2981 0.4260 0.1207 + 4337TIP3 H168403 4.406 0.468 10.832 0.5554 0.0559 -1.0357 + 4337TIP3 H268404 4.368 0.335 10.768 -2.1000 0.1802 0.1436 + 4338TIP3 OH268405 6.416 11.405 12.598 0.1783 -0.4572 0.1068 + 4338TIP3 H168406 6.403 11.498 12.580 -1.1710 -0.6670 -0.0803 + 4338TIP3 H268407 6.478 11.404 12.672 1.3277 0.5339 -0.7898 + 4339TIP3 OH268408 3.677 4.691 11.223 0.5866 -0.1321 0.0155 + 4339TIP3 H168409 3.670 4.784 11.200 -0.3379 -0.3903 -0.8290 + 4339TIP3 H268410 3.771 4.672 11.216 0.9299 0.9607 1.2011 + 4340TIP3 OH268411 10.710 9.801 8.240 0.5041 -0.3061 0.5225 + 4340TIP3 H168412 10.688 9.894 8.242 -1.2501 -0.6187 -1.0158 + 4340TIP3 H268413 10.758 9.789 8.158 -0.9825 -1.0398 -0.2831 + 4341TIP3 OH268414 10.114 1.714 14.898 -0.5681 -0.9266 0.2501 + 4341TIP3 H168415 10.105 1.646 14.965 -1.1445 -0.2170 0.9223 + 4341TIP3 H268416 10.112 1.796 14.948 4.0384 -0.3840 -0.0005 + 4342TIP3 OH268417 0.212 3.295 15.155 -0.5120 -0.4200 -0.3960 + 4342TIP3 H168418 0.118 3.279 15.164 -0.9920 1.0056 -2.1592 + 4342TIP3 H268419 0.238 3.336 15.238 -1.6026 -0.2159 -0.1431 + 4343TIP3 OH268420 10.809 9.962 13.855 0.6552 -0.1766 -0.3076 + 4343TIP3 H168421 10.714 9.963 13.844 0.6661 -0.8841 -0.5087 + 4343TIP3 H268422 10.826 10.022 13.928 -0.0816 -1.1920 0.7355 + 4344TIP3 OH268423 10.536 3.634 11.087 0.1681 0.1304 0.0794 + 4344TIP3 H168424 10.472 3.565 11.068 0.7202 -0.6936 1.0925 + 4344TIP3 H268425 10.583 3.646 11.004 1.0595 -1.8254 0.2365 + 4345TIP3 OH268426 7.990 6.328 14.427 -0.3385 0.2433 -0.1082 + 4345TIP3 H168427 8.082 6.304 14.431 -0.5097 -0.5311 -0.5735 + 4345TIP3 H268428 7.988 6.410 14.378 0.2250 1.0661 1.1832 + 4346TIP3 OH268429 3.596 11.170 15.710 -0.1026 -0.6107 0.5092 + 4346TIP3 H168430 3.549 11.090 15.731 -1.0297 -0.2508 -0.1260 + 4346TIP3 H268431 3.666 11.143 15.651 -1.3587 -0.7708 -0.9711 + 4347TIP3 OH268432 1.826 6.778 14.243 1.0236 0.4229 0.0660 + 4347TIP3 H168433 1.919 6.786 14.266 1.2848 -0.3603 -0.6575 + 4347TIP3 H268434 1.816 6.687 14.216 0.6213 1.1072 -2.2961 + 4348TIP3 OH268435 9.114 1.457 8.817 0.0928 0.6069 0.0412 + 4348TIP3 H168436 9.036 1.420 8.860 -0.0008 0.6385 -0.1028 + 4348TIP3 H268437 9.141 1.390 8.755 -1.6025 1.7831 -2.1161 + 4349TIP3 OH268438 3.510 3.681 9.640 0.0539 -0.1105 -0.3994 + 4349TIP3 H168439 3.583 3.620 9.626 -0.4486 -0.5420 -1.2479 + 4349TIP3 H268440 3.496 3.721 9.554 0.5200 1.3994 0.1940 + 4350TIP3 OH268441 3.030 9.322 9.897 0.0788 0.2287 0.3715 + 4350TIP3 H168442 3.103 9.367 9.855 0.7270 -1.0730 0.0483 + 4350TIP3 H268443 2.985 9.276 9.826 2.1014 -3.2697 1.1300 + 4351TIP3 OH268444 3.036 10.218 9.253 -0.0420 -0.3151 -0.1387 + 4351TIP3 H168445 2.950 10.257 9.243 -1.4253 -2.7966 0.9644 + 4351TIP3 H268446 3.054 10.176 9.168 -2.1328 -3.6228 0.8650 + 4352TIP3 OH268447 2.106 9.290 14.760 -0.2429 0.1576 -0.0144 + 4352TIP3 H168448 2.197 9.264 14.776 0.0681 1.0769 -0.1894 + 4352TIP3 H268449 2.070 9.307 14.847 1.1089 4.0538 0.0003 + 4353TIP3 OH268450 1.046 6.630 9.969 -0.2151 -0.5180 -0.7409 + 4353TIP3 H168451 0.957 6.617 9.938 -1.1566 1.0054 1.0735 + 4353TIP3 H268452 1.076 6.710 9.926 -0.6376 0.2607 0.3463 + 4354TIP3 OH268453 6.373 10.599 9.083 -0.5656 -0.3034 -0.2498 + 4354TIP3 H168454 6.305 10.549 9.128 -0.7466 -0.0574 -0.2475 + 4354TIP3 H268455 6.420 10.644 9.153 0.1500 -1.1555 -0.1827 + 4355TIP3 OH268456 8.113 7.229 13.590 -0.3568 -0.0514 -0.3843 + 4355TIP3 H168457 8.037 7.237 13.648 1.0379 4.4385 1.2586 + 4355TIP3 H268458 8.081 7.259 13.504 -0.7013 1.0513 0.1039 + 4356TIP3 OH268459 9.357 8.023 16.189 -0.5995 -0.3002 -0.4128 + 4356TIP3 H168460 9.364 7.941 16.238 -0.2754 -1.2850 -2.0385 + 4356TIP3 H268461 9.374 8.091 16.254 -2.6149 -1.3830 1.3812 + 4357TIP3 OH268462 3.520 3.020 8.679 0.0258 -0.1768 0.4230 + 4357TIP3 H168463 3.465 3.014 8.758 1.0382 -0.7103 1.1140 + 4357TIP3 H268464 3.472 2.971 8.613 -0.8136 0.2191 0.7161 + 4358TIP3 OH268465 1.241 0.442 12.165 -0.1585 -0.6091 -0.7914 + 4358TIP3 H168466 1.221 0.501 12.092 -0.3193 -0.4108 -0.5920 + 4358TIP3 H268467 1.186 0.475 12.237 1.0989 0.1388 -0.1254 + 4359TIP3 OH268468 5.501 7.421 13.253 0.4098 0.0457 0.1188 + 4359TIP3 H168469 5.472 7.347 13.306 1.1905 -0.6325 -0.3714 + 4359TIP3 H268470 5.438 7.424 13.180 1.0433 -0.8871 -0.4889 + 4360TIP3 OH268471 3.358 7.800 12.080 -0.2012 -0.4840 0.5770 + 4360TIP3 H168472 3.311 7.870 12.036 -1.9198 -0.9298 1.6249 + 4360TIP3 H268473 3.345 7.723 12.025 -0.8554 -0.6471 0.9589 + 4361TIP3 OH268474 6.193 11.242 11.309 -0.6567 0.2439 -0.7177 + 4361TIP3 H168475 6.101 11.217 11.305 -1.2973 1.5486 2.5035 + 4361TIP3 H268476 6.192 11.337 11.307 0.5666 0.2858 -0.0806 + 4362TIP3 OH268477 9.748 7.745 13.190 -0.1136 -0.4758 -0.4856 + 4362TIP3 H168478 9.781 7.723 13.276 1.4244 -0.3144 -1.0016 + 4362TIP3 H268479 9.691 7.672 13.166 -0.3531 -0.6357 0.5469 + 4363TIP3 OH268480 11.158 1.545 15.509 -0.4392 0.0241 0.1557 + 4363TIP3 H168481 11.241 1.581 15.479 -0.7631 1.5342 0.9640 + 4363TIP3 H268482 11.162 1.452 15.485 1.8790 -0.1615 0.9898 + 4364TIP3 OH268483 3.109 4.813 9.344 0.1065 0.2391 -0.0474 + 4364TIP3 H168484 3.088 4.806 9.437 1.6395 1.0019 0.3830 + 4364TIP3 H268485 3.031 4.853 9.305 -0.3406 0.4261 0.9893 + 4365TIP3 OH268486 4.503 9.304 11.360 0.1031 -0.3055 0.1104 + 4365TIP3 H168487 4.554 9.344 11.289 0.6951 0.1660 0.7861 + 4365TIP3 H268488 4.479 9.378 11.416 2.4143 -0.9753 2.1695 + 4366TIP3 OH268489 7.839 8.403 11.368 0.1266 -0.0028 0.2651 + 4366TIP3 H168490 7.915 8.361 11.409 -0.9549 -1.1248 1.2136 + 4366TIP3 H268491 7.769 8.392 11.432 -0.5627 2.0856 -0.0668 + 4367TIP3 OH268492 3.502 3.018 11.474 -0.2779 0.3409 0.2335 + 4367TIP3 H168493 3.553 3.004 11.394 0.1280 1.4991 0.2695 + 4367TIP3 H268494 3.514 2.938 11.525 -1.0213 -0.6676 -1.1046 + 4368TIP3 OH268495 6.179 5.937 7.690 -0.5993 -0.7835 0.0337 + 4368TIP3 H168496 6.188 5.880 7.766 -0.7142 -1.2687 -0.3138 + 4368TIP3 H268497 6.237 6.011 7.709 -1.4133 -0.3951 1.0557 + 4369TIP3 OH268498 6.023 11.104 15.994 0.4032 0.7487 0.6554 + 4369TIP3 H168499 6.027 11.116 16.089 0.4664 0.9073 0.6337 + 4369TIP3 H268500 5.965 11.029 15.981 2.0076 -0.5949 0.9119 + 4370TIP3 OH268501 1.020 11.343 10.427 0.1742 -0.1900 -0.5255 + 4370TIP3 H168502 0.993 11.335 10.519 -0.3946 -0.5489 -0.7214 + 4370TIP3 H268503 1.050 11.255 10.403 -0.5681 -0.3293 -0.9605 + 4371TIP3 OH268504 4.418 4.020 10.558 -0.4086 -0.2224 -0.6304 + 4371TIP3 H168505 4.419 3.926 10.542 -1.0678 -0.1099 -1.3782 + 4371TIP3 H268506 4.456 4.058 10.479 3.0494 0.0089 0.9530 + 4372TIP3 OH268507 8.694 8.482 12.165 -0.4164 -0.3264 -0.4479 + 4372TIP3 H168508 8.666 8.502 12.254 0.2145 0.5199 -0.4263 + 4372TIP3 H268509 8.780 8.442 12.176 0.0257 0.5165 -0.7032 + 4373TIP3 OH268510 4.782 1.115 14.351 0.0160 0.2182 0.0167 + 4373TIP3 H168511 4.799 1.164 14.271 0.4538 -0.5187 -0.3460 + 4373TIP3 H268512 4.835 1.036 14.343 -0.6548 -0.3023 0.6186 + 4374TIP3 OH268513 6.866 6.553 10.631 0.0567 0.4518 0.4692 + 4374TIP3 H168514 6.914 6.622 10.677 0.5083 0.1020 0.5278 + 4374TIP3 H268515 6.774 6.570 10.652 0.2294 0.5272 1.1770 + 4375TIP3 OH268516 7.957 3.473 14.036 -0.8333 -0.1441 -0.1240 + 4375TIP3 H168517 8.003 3.389 14.028 -0.6071 0.0643 -1.1107 + 4375TIP3 H268518 7.865 3.449 14.048 -0.6523 -0.5424 0.5083 + 4376TIP3 OH268519 6.214 0.632 11.505 0.9918 -0.1797 -0.5011 + 4376TIP3 H168520 6.240 0.582 11.583 2.2455 1.6195 0.3026 + 4376TIP3 H268521 6.238 0.575 11.432 -0.0785 -1.8474 0.3844 + 4377TIP3 OH268522 5.975 9.350 14.765 0.0961 -0.5961 0.0526 + 4377TIP3 H168523 5.959 9.291 14.691 0.6692 -0.9384 0.1881 + 4377TIP3 H268524 5.889 9.381 14.791 -0.1129 -0.4665 -0.7634 + 4378TIP3 OH268525 10.959 5.352 9.331 -0.0367 -0.4250 -0.0557 + 4378TIP3 H168526 11.052 5.356 9.308 0.4914 -1.1827 1.7369 + 4378TIP3 H268527 10.941 5.436 9.373 0.0435 -0.5731 0.2765 + 4379TIP3 OH268528 9.473 0.737 15.327 -0.0456 -0.7193 0.3574 + 4379TIP3 H168529 9.495 0.828 15.345 -2.8523 0.2427 -0.4455 + 4379TIP3 H268530 9.534 0.686 15.381 0.7260 1.6413 1.8857 + 4380TIP3 OH268531 8.459 3.723 8.172 0.8755 -0.2648 0.1411 + 4380TIP3 H168532 8.552 3.734 8.152 0.5288 1.9101 -0.5717 + 4380TIP3 H268533 8.418 3.709 8.086 0.2368 1.8680 0.0344 + 4381TIP3 OH268534 11.248 0.831 8.452 -0.2879 0.1031 -0.4528 + 4381TIP3 H168535 11.172 0.869 8.496 0.2475 -2.0863 2.7371 + 4381TIP3 H268536 11.210 0.767 8.391 -1.1673 -1.7459 1.8634 + 4382TIP3 OH268537 7.086 0.902 11.817 0.6061 0.1504 0.3535 + 4382TIP3 H168538 7.153 0.923 11.883 -0.0899 0.2768 1.0441 + 4382TIP3 H268539 7.121 0.826 11.771 1.3616 0.3982 0.4940 + 4383TIP3 OH268540 7.612 6.336 11.681 -0.5151 -0.2455 -0.4794 + 4383TIP3 H168541 7.661 6.297 11.609 1.0450 -0.1471 0.4802 + 4383TIP3 H268542 7.615 6.430 11.665 1.6826 -0.0290 0.7382 + 4384TIP3 OH268543 2.108 9.319 8.351 -0.6177 0.6432 -0.0441 + 4384TIP3 H168544 2.075 9.381 8.287 -1.2168 0.5474 0.1721 + 4384TIP3 H268545 2.045 9.321 8.423 -0.0540 0.6123 0.4681 + 4385TIP3 OH268546 7.131 0.540 14.789 -0.0299 0.1877 -0.1083 + 4385TIP3 H168547 7.047 0.561 14.831 -0.9941 -0.9401 -1.3710 + 4385TIP3 H268548 7.112 0.464 14.733 1.5071 0.7512 -1.4911 + 4386TIP3 OH268549 9.679 2.227 9.222 0.2749 0.2793 0.4387 + 4386TIP3 H168550 9.627 2.164 9.272 -0.4578 0.9632 0.5607 + 4386TIP3 H268551 9.770 2.199 9.236 -0.0834 -1.5470 -0.6205 + 4387TIP3 OH268552 9.185 10.752 11.330 -0.4790 0.1552 0.1589 + 4387TIP3 H168553 9.180 10.848 11.330 0.6847 0.2332 0.3480 + 4387TIP3 H268554 9.146 10.725 11.247 -0.6370 0.8010 0.0210 + 4388TIP3 OH268555 2.417 6.259 10.577 0.4096 -0.1506 0.0931 + 4388TIP3 H168556 2.486 6.215 10.625 0.7795 -0.4689 -0.7223 + 4388TIP3 H268557 2.409 6.211 10.495 -0.5181 0.1123 0.0114 + 4389TIP3 OH268558 9.411 8.029 14.902 -0.1432 -0.6427 0.2177 + 4389TIP3 H168559 9.465 7.950 14.898 1.4334 0.3385 0.9872 + 4389TIP3 H268560 9.349 8.012 14.974 -1.1137 -1.8942 -0.8621 + 4390TIP3 OH268561 1.597 2.510 12.351 -0.3238 -0.4861 -0.0368 + 4390TIP3 H168562 1.655 2.489 12.424 -1.3723 -3.2671 0.0997 + 4390TIP3 H268563 1.526 2.446 12.357 -1.7389 0.7741 -2.0664 + 4391TIP3 OH268564 1.021 5.560 10.385 -0.0611 -0.7224 -0.5015 + 4391TIP3 H168565 0.971 5.528 10.310 0.8473 0.4584 -1.6600 + 4391TIP3 H268566 1.105 5.514 10.379 -0.2355 -1.1527 0.2254 + 4392TIP3 OH268567 4.384 5.091 13.513 -0.6686 0.2045 0.0611 + 4392TIP3 H168568 4.426 5.052 13.436 1.3213 -1.1241 1.6915 + 4392TIP3 H268569 4.457 5.110 13.573 -2.1589 0.8027 1.7895 + 4393TIP3 OH268570 6.764 6.731 13.675 0.4207 0.5797 0.7563 + 4393TIP3 H168571 6.769 6.799 13.608 -0.4783 -0.4349 -0.3888 + 4393TIP3 H268572 6.682 6.747 13.721 0.2323 0.2952 0.5185 + 4394TIP3 OH268573 10.340 11.653 11.994 -0.2219 -0.1620 0.5665 + 4394TIP3 H168574 10.371 11.602 12.069 -0.7068 0.2592 1.0621 + 4394TIP3 H268575 10.404 11.636 11.925 0.3577 -0.3765 1.1484 + 4395TIP3 OH268576 2.051 10.335 12.397 0.2167 0.4790 -0.1604 + 4395TIP3 H168577 2.097 10.419 12.392 -0.5699 0.9239 0.0566 + 4395TIP3 H268578 1.981 10.342 12.332 0.9538 -0.5192 -1.0954 + 4396TIP3 OH268579 1.741 3.879 14.131 -0.1544 -0.3195 0.3892 + 4396TIP3 H168580 1.832 3.909 14.136 -0.1944 -0.4121 3.8967 + 4396TIP3 H268581 1.689 3.959 14.125 0.0230 0.2242 3.9216 + 4397TIP3 OH268582 5.463 0.203 10.307 0.0680 -0.0076 -0.4232 + 4397TIP3 H168583 5.555 0.226 10.323 0.1191 -0.0620 -0.6447 + 4397TIP3 H268584 5.466 0.111 10.279 -0.0028 0.1651 -0.9946 + 4398TIP3 OH268585 1.284 7.570 13.736 0.0845 0.0111 -0.3077 + 4398TIP3 H168586 1.258 7.575 13.645 1.0315 3.0731 -0.5181 + 4398TIP3 H268587 1.342 7.645 13.749 0.3984 -0.6101 2.6947 + 4399TIP3 OH268588 9.181 7.612 7.831 -0.1889 0.3251 0.1194 + 4399TIP3 H168589 9.176 7.670 7.755 0.1726 -0.5463 -0.5932 + 4399TIP3 H268590 9.091 7.585 7.846 -0.0415 -1.1226 -1.3242 + 4400TIP3 OH268591 6.740 4.253 11.273 -0.3865 -0.4181 -0.2211 + 4400TIP3 H168592 6.683 4.320 11.235 -0.0757 0.1872 0.3456 + 4400TIP3 H268593 6.825 4.269 11.234 -0.8733 -2.3053 -2.2694 + 4401TIP3 OH268594 7.493 6.564 10.509 -0.2154 -0.5856 0.2027 + 4401TIP3 H168595 7.549 6.503 10.461 -1.2263 -1.4878 0.1165 + 4401TIP3 H268596 7.465 6.514 10.586 0.3152 0.3837 1.0471 + 4402TIP3 OH268597 0.212 3.731 9.398 -0.5022 0.1484 0.1075 + 4402TIP3 H168598 0.157 3.656 9.375 -0.6021 0.2417 0.0375 + 4402TIP3 H268599 0.260 3.751 9.317 1.5825 -1.5398 0.8417 + 4403TIP3 OH268600 3.716 8.970 13.881 0.4182 0.3406 0.3460 + 4403TIP3 H168601 3.809 8.986 13.868 0.4091 -0.2526 -0.5525 + 4403TIP3 H268602 3.680 9.055 13.907 1.4611 0.2394 2.3030 + 4404TIP3 OH268603 1.179 5.919 9.135 -0.1843 0.6150 0.4209 + 4404TIP3 H168604 1.251 5.978 9.156 -1.5628 1.4438 3.3263 + 4404TIP3 H268605 1.197 5.840 9.187 -1.0949 0.6491 0.8078 + 4405TIP3 OH268606 9.170 7.369 15.394 0.7046 0.3314 -0.1439 + 4405TIP3 H168607 9.085 7.327 15.385 0.6508 0.4668 -0.2761 + 4405TIP3 H268608 9.232 7.297 15.404 0.3049 0.2269 2.5373 + 4406TIP3 OH268609 5.751 11.372 17.884 -0.5955 0.4352 0.0772 + 4406TIP3 H168610 5.833 11.362 17.835 -1.1201 0.1002 -0.7418 + 4406TIP3 H268611 5.776 11.352 17.975 0.6403 2.2364 0.1804 + 4407TIP3 OH268612 8.316 5.658 12.476 -0.5564 -0.1522 0.1254 + 4407TIP3 H168613 8.253 5.612 12.420 -0.8807 1.8039 -1.2066 + 4407TIP3 H268614 8.294 5.630 12.564 -1.2660 -1.8782 -0.5541 + 4408TIP3 OH268615 6.996 9.628 13.169 0.5193 -0.2052 -0.1139 + 4408TIP3 H168616 6.960 9.597 13.252 0.8015 1.2792 0.5886 + 4408TIP3 H268617 6.971 9.561 13.106 -0.3580 -0.9889 1.0274 + 4409TIP3 OH268618 1.199 2.339 8.408 -0.3789 -0.4119 -0.3166 + 4409TIP3 H168619 1.171 2.397 8.479 0.2053 0.8539 -1.0851 + 4409TIP3 H268620 1.230 2.398 8.339 -2.0164 -1.5553 -2.1280 + 4410TIP3 OH268621 0.624 8.864 9.776 0.0314 -0.1978 0.1564 + 4410TIP3 H168622 0.653 8.944 9.820 0.7770 -0.1759 -0.3487 + 4410TIP3 H268623 0.550 8.892 9.722 0.5100 0.2385 -0.2920 + 4411TIP3 OH268624 8.906 11.124 14.151 0.2667 0.1332 -0.6866 + 4411TIP3 H168625 8.815 11.151 14.137 0.0648 -0.1433 0.0506 + 4411TIP3 H268626 8.954 11.207 14.156 -0.4743 0.4876 2.3725 + 4412TIP3 OH268627 9.997 7.081 13.369 -0.1035 0.2068 0.4083 + 4412TIP3 H168628 9.989 7.160 13.421 1.5093 0.4272 0.3684 + 4412TIP3 H268629 9.922 7.084 13.309 0.3617 2.0997 -0.1242 + 4413TIP3 OH268630 1.971 7.983 14.637 -0.3494 -0.2527 -0.6583 + 4413TIP3 H168631 2.051 8.014 14.680 0.5105 -1.6520 -1.1796 + 4413TIP3 H268632 1.909 7.970 14.709 -0.6681 2.2574 -0.3726 + 4414TIP3 OH268633 0.617 7.470 9.404 -0.2496 -0.1178 -0.3698 + 4414TIP3 H168634 0.606 7.422 9.322 1.2253 -0.1842 -0.5548 + 4414TIP3 H268635 0.625 7.402 9.471 -0.9982 -0.0721 -0.2317 + 4415TIP3 OH268636 10.452 7.391 12.084 -1.0252 0.3037 -0.5837 + 4415TIP3 H168637 10.469 7.387 12.178 -2.0967 -0.0932 -0.3962 + 4415TIP3 H268638 10.365 7.354 12.074 -0.5853 -0.4628 -1.8300 + 4416TIP3 OH268639 4.892 9.498 12.954 0.0917 -0.6047 0.1817 + 4416TIP3 H168640 4.870 9.585 12.920 -0.7971 -1.3890 -1.4274 + 4416TIP3 H268641 4.981 9.506 12.986 -0.3923 1.1926 1.1881 + 4417TIP3 OH268642 3.252 6.608 14.744 0.1401 0.1623 0.7256 + 4417TIP3 H168643 3.265 6.596 14.838 0.8066 1.5343 0.8257 + 4417TIP3 H268644 3.203 6.690 14.737 1.6787 1.0293 -0.1984 + 4418TIP3 OH268645 10.949 10.790 12.691 -0.3316 -0.2105 -0.2965 + 4418TIP3 H168646 10.857 10.765 12.688 0.0252 -1.5312 -1.2814 + 4418TIP3 H268647 10.997 10.707 12.681 0.9394 0.6339 -1.8516 + 4419TIP3 OH268648 9.177 5.297 9.110 -0.2274 -0.1949 -0.4180 + 4419TIP3 H168649 9.182 5.344 9.193 0.1628 -1.3486 0.2400 + 4419TIP3 H268650 9.268 5.286 9.083 -0.3453 0.0074 -0.9033 + 4420TIP3 OH268651 10.064 10.069 14.383 0.4310 0.0361 -0.3896 + 4420TIP3 H168652 10.013 10.147 14.362 1.4218 0.8480 0.1191 + 4420TIP3 H268653 10.009 10.019 14.443 0.1791 0.8339 0.0616 + 4421TIP3 OH268654 10.973 0.108 12.566 -0.0447 -0.0863 0.4298 + 4421TIP3 H168655 10.913 0.040 12.535 1.7080 -2.1508 1.3384 + 4421TIP3 H268656 11.020 0.136 12.487 -0.7545 0.0544 0.0514 + 4422TIP3 OH268657 9.514 6.110 12.901 0.1308 0.1278 -0.7221 + 4422TIP3 H168658 9.548 6.100 12.989 1.2058 1.3423 -0.9758 + 4422TIP3 H268659 9.591 6.127 12.847 -0.5441 -0.2747 -1.8498 + 4423TIP3 OH268660 11.054 8.518 8.822 -0.1181 0.0360 0.1038 + 4423TIP3 H168661 11.100 8.446 8.865 0.6481 0.1653 -0.4626 + 4423TIP3 H268662 10.985 8.542 8.883 0.3364 -0.4171 0.8217 + 4424TIP3 OH268663 11.334 9.053 14.306 0.0636 -0.5245 0.2688 + 4424TIP3 H168664 11.347 9.084 14.395 -0.5093 -0.6638 0.4079 + 4424TIP3 H268665 11.362 9.126 14.251 1.3841 -0.8144 0.5359 + 4425TIP3 OH268666 0.967 5.952 13.290 0.1500 0.0431 0.5737 + 4425TIP3 H168667 1.042 5.922 13.239 -0.6560 0.5142 -0.9380 + 4425TIP3 H268668 1.002 5.967 13.378 1.7447 -0.0427 -0.0169 + 4426TIP3 OH268669 4.407 8.575 10.638 0.1170 0.4249 0.0684 + 4426TIP3 H168670 4.453 8.582 10.554 -0.0352 -0.5319 -0.0978 + 4426TIP3 H268671 4.316 8.557 10.614 -0.1085 1.0471 0.4272 + 4427TIP3 OH268672 4.961 7.263 10.870 -0.1339 0.6434 -0.0914 + 4427TIP3 H168673 4.948 7.192 10.932 -1.1309 0.8129 -0.0870 + 4427TIP3 H268674 5.008 7.330 10.919 -0.8735 0.7565 0.4716 + 4428TIP3 OH268675 3.026 11.590 12.627 0.4570 0.2059 0.2486 + 4428TIP3 H168676 3.091 11.555 12.566 0.3407 1.0735 -0.3771 + 4428TIP3 H268677 2.943 11.549 12.601 0.4854 0.2394 0.1093 + 4429TIP3 OH268678 3.810 5.023 13.789 -0.3238 0.1716 0.4200 + 4429TIP3 H168679 3.882 4.967 13.818 0.1868 0.4293 -0.3140 + 4429TIP3 H268680 3.842 5.064 13.709 -0.7812 1.3176 0.7997 + 4430TIP3 OH268681 0.924 7.134 12.018 -0.0242 0.2432 0.1170 + 4430TIP3 H168682 0.973 7.177 11.947 -0.0325 1.6813 0.9496 + 4430TIP3 H268683 0.922 7.042 11.993 0.2808 0.6641 -1.5727 + 4431TIP3 OH268684 6.389 11.576 18.887 0.1107 -0.0438 -0.1973 + 4431TIP3 H168685 6.297 11.558 18.866 -0.0476 -1.6635 1.5653 + 4431TIP3 H268686 6.424 11.492 18.915 2.3037 0.4406 -1.2762 + 4432TIP3 OH268687 1.737 0.394 15.028 0.0593 0.3470 0.6012 + 4432TIP3 H168688 1.806 0.455 15.004 0.2508 0.2313 0.8572 + 4432TIP3 H268689 1.783 0.316 15.059 -0.1859 0.3417 0.9565 + 4433TIP3 OH268690 0.506 2.700 10.366 -0.4814 0.1747 -0.6964 + 4433TIP3 H168691 0.550 2.616 10.354 0.6236 0.7946 -1.1430 + 4433TIP3 H268692 0.576 2.761 10.388 -1.2185 1.0528 -0.7219 + 4434TIP3 OH268693 0.358 6.337 10.135 -0.1927 -0.1758 -0.4349 + 4434TIP3 H168694 0.294 6.279 10.177 -0.2785 0.6621 0.6316 + 4434TIP3 H268695 0.441 6.317 10.178 -0.4577 1.3633 0.8706 + 4435TIP3 OH268696 7.604 8.478 14.719 0.1700 0.0562 -0.0014 + 4435TIP3 H168697 7.698 8.488 14.734 0.0177 -0.7493 1.7510 + 4435TIP3 H268698 7.564 8.549 14.770 -0.1686 0.8831 -1.3653 + 4436TIP3 OH268699 5.598 6.667 14.631 -0.0799 0.1138 0.7330 + 4436TIP3 H168700 5.657 6.598 14.600 -1.2046 0.2246 -1.9477 + 4436TIP3 H268701 5.510 6.630 14.619 -0.6559 0.6474 2.8665 + 4437TIP3 OH268702 7.660 4.112 8.069 0.3388 0.0152 0.3319 + 4437TIP3 H168703 7.749 4.146 8.058 0.6853 -1.1554 -0.7792 + 4437TIP3 H268704 7.604 4.177 8.026 0.5721 1.0476 1.5379 + 4438TIP3 OH268705 6.412 7.612 10.665 0.6991 0.3799 -0.0896 + 4438TIP3 H168706 6.494 7.655 10.689 1.1509 -1.4087 1.8545 + 4438TIP3 H268707 6.350 7.638 10.732 0.6309 -0.9087 0.3799 + 4439TIP3 OH268708 4.751 9.938 10.632 0.2298 -0.1485 0.4030 + 4439TIP3 H168709 4.716 9.980 10.711 0.1851 1.6302 -0.5165 + 4439TIP3 H268710 4.673 9.912 10.582 0.2170 0.9535 -0.1751 + 4440TIP3 OH268711 1.933 3.743 8.423 -0.0500 -0.0548 -0.0924 + 4440TIP3 H168712 1.865 3.757 8.489 0.0067 0.8939 -0.2147 + 4440TIP3 H268713 1.936 3.648 8.411 -0.5429 -0.1911 0.7608 + 4441TIP3 OH268714 2.487 7.226 11.651 -0.2803 0.2582 0.1850 + 4441TIP3 H168715 2.408 7.229 11.597 -0.7324 -0.2491 0.7921 + 4441TIP3 H268716 2.489 7.310 11.696 -0.1923 0.4738 -0.2217 + 4442TIP3 OH268717 11.538 9.058 8.992 0.0743 -0.1823 0.1361 + 4442TIP3 H168718 11.623 9.077 8.951 -0.2336 2.2070 0.4505 + 4442TIP3 H268719 11.474 9.098 8.933 -0.8214 -1.4264 0.2278 + 4443TIP3 OH268720 3.448 9.111 14.303 0.1929 1.2031 -0.5973 + 4443TIP3 H168721 3.433 9.019 14.327 -0.0231 1.2024 -0.7319 + 4443TIP3 H268722 3.446 9.158 14.386 -1.7334 1.3626 -0.6782 + 4444TIP3 OH268723 11.096 2.226 15.975 0.2565 0.1992 -0.2842 + 4444TIP3 H168724 11.063 2.275 15.900 0.0427 -0.5323 -0.6794 + 4444TIP3 H268725 11.137 2.292 16.031 -0.5006 0.9075 -0.5386 + 4445TIP3 OH268726 10.547 9.706 15.780 0.6352 -0.5097 -0.0071 + 4445TIP3 H168727 10.586 9.717 15.867 -1.0322 -0.5116 0.7947 + 4445TIP3 H268728 10.484 9.634 15.792 -1.1901 0.9160 -0.6183 + 4446TIP3 OH268729 7.105 8.358 9.236 -0.5012 0.6663 -0.2214 + 4446TIP3 H168730 7.115 8.287 9.300 0.8798 0.3026 -0.8102 + 4446TIP3 H268731 7.147 8.434 9.278 -1.3854 0.9726 0.1292 + 4447TIP3 OH268732 2.642 3.519 9.760 -0.3131 -0.4309 0.0579 + 4447TIP3 H168733 2.642 3.431 9.724 0.4358 -0.3054 -0.2630 + 4447TIP3 H268734 2.669 3.508 9.851 2.0858 -0.3258 -0.5782 + 4448TIP3 OH268735 2.972 1.703 9.936 -0.3961 0.3412 0.4323 + 4448TIP3 H168736 2.961 1.617 9.895 1.1042 1.0447 -1.6104 + 4448TIP3 H268737 3.052 1.695 9.989 0.4655 0.7845 -0.7622 + 4449TIP3 OH268738 7.949 9.217 13.370 0.4035 -0.1068 -0.2564 + 4449TIP3 H168739 8.008 9.142 13.366 0.5715 -0.0637 0.9903 + 4449TIP3 H268740 8.003 9.291 13.343 0.7253 -0.1774 0.1814 + 4450TIP3 OH268741 10.348 5.493 12.610 -0.0052 -0.3049 0.4283 + 4450TIP3 H168742 10.367 5.576 12.653 -1.8415 0.0066 0.7475 + 4450TIP3 H268743 10.284 5.451 12.668 -1.3590 -0.5744 -1.1772 + 4451TIP3 OH268744 4.399 10.443 15.216 0.3679 -0.0052 0.0784 + 4451TIP3 H168745 4.342 10.514 15.187 1.7932 1.0115 -0.3223 + 4451TIP3 H268746 4.473 10.444 15.154 0.7806 -1.3705 0.4985 + 4452TIP3 OH268747 11.501 6.391 8.838 0.2648 0.0935 0.4662 + 4452TIP3 H168748 11.440 6.413 8.767 1.7936 1.0926 -0.5971 + 4452TIP3 H268749 11.500 6.296 8.842 -1.4705 0.0765 0.6023 + 4453TIP3 OH268750 8.944 7.350 9.501 0.0037 -0.2455 0.3816 + 4453TIP3 H168751 9.023 7.301 9.524 0.3973 -0.3293 -1.0525 + 4453TIP3 H268752 8.977 7.429 9.457 -0.7041 -0.7614 -1.1426 + 4454TIP3 OH268753 6.425 3.185 12.798 -0.3276 -0.3519 0.2260 + 4454TIP3 H168754 6.460 3.225 12.877 -1.3556 0.9583 0.0647 + 4454TIP3 H268755 6.502 3.156 12.749 0.3502 -0.5020 1.3441 + 4455TIP3 OH268756 1.725 2.580 8.572 -0.7525 0.0138 -0.5160 + 4455TIP3 H168757 1.723 2.639 8.647 -0.8955 1.2700 -1.4868 + 4455TIP3 H268758 1.753 2.496 8.609 2.0635 1.2925 0.4977 + 4456TIP3 OH268759 10.262 10.157 9.394 0.1163 0.1484 -0.0929 + 4456TIP3 H168760 10.249 10.179 9.302 2.4038 -0.0274 -0.5118 + 4456TIP3 H268761 10.193 10.094 9.414 0.0114 -0.3546 -1.8924 + 4457TIP3 OH268762 4.235 7.194 11.368 0.5533 -0.0647 0.3725 + 4457TIP3 H168763 4.274 7.243 11.440 -0.1784 -1.8969 2.0954 + 4457TIP3 H268764 4.141 7.193 11.388 0.0069 1.1871 -1.7742 + 4458TIP3 OH268765 6.543 4.737 14.550 0.2045 -0.5414 0.0954 + 4458TIP3 H168766 6.576 4.660 14.503 5.2946 1.2414 0.0287 + 4458TIP3 H268767 6.481 4.777 14.489 -0.0415 -2.7951 -1.2678 + 4459TIP3 OH268768 4.779 4.623 14.506 -0.1647 0.2174 0.4263 + 4459TIP3 H168769 4.756 4.650 14.417 0.0063 -0.9451 0.0022 + 4459TIP3 H268770 4.871 4.597 14.499 0.4814 2.0730 1.4318 + 4460TIP3 OH268771 0.903 10.543 9.462 0.3742 -0.3361 0.8050 + 4460TIP3 H168772 0.987 10.588 9.469 0.1051 0.3182 0.0353 + 4460TIP3 H268773 0.845 10.592 9.520 0.9478 -1.9212 2.8218 + 4461TIP3 OH268774 0.230 6.068 12.152 0.1916 -0.1446 0.1547 + 4461TIP3 H168775 0.215 6.026 12.068 0.4707 0.2640 -0.1013 + 4461TIP3 H268776 0.324 6.085 12.155 0.1552 0.0144 0.4653 + 4462TIP3 OH268777 6.458 3.391 9.986 0.0821 -0.2774 0.2418 + 4462TIP3 H168778 6.368 3.359 9.980 -0.4177 0.6552 2.0377 + 4462TIP3 H268779 6.449 3.480 10.019 1.6556 0.0546 -0.1573 + 4463TIP3 OH268780 5.486 1.691 8.716 0.4001 -0.1189 1.0656 + 4463TIP3 H168781 5.398 1.728 8.717 0.6623 0.5472 2.1768 + 4463TIP3 H268782 5.542 1.763 8.686 0.7318 -0.0583 1.7919 + 4464TIP3 OH268783 11.492 9.132 13.147 0.0638 -0.2090 0.0906 + 4464TIP3 H168784 11.510 9.200 13.211 -2.1791 0.1298 0.4129 + 4464TIP3 H268785 11.485 9.051 13.198 -2.6509 0.1996 0.4895 + 4465TIP3 OH268786 6.676 0.208 12.576 0.0807 0.0851 -0.5346 + 4465TIP3 H168787 6.769 0.187 12.582 0.2811 0.9454 -0.4250 + 4465TIP3 H268788 6.638 0.138 12.523 0.4123 -1.3722 1.0570 + 4466TIP3 OH268789 7.629 3.407 8.257 0.5252 0.0196 -0.0825 + 4466TIP3 H168790 7.654 3.316 8.243 -0.8924 -0.2081 -1.4026 + 4466TIP3 H268791 7.680 3.435 8.333 -0.6062 -2.5182 1.7390 + 4467TIP3 OH268792 6.902 2.769 11.760 0.1671 -0.2947 -0.6467 + 4467TIP3 H168793 6.972 2.817 11.805 0.1877 0.4825 -1.4853 + 4467TIP3 H268794 6.948 2.708 11.702 0.1667 0.5415 -1.5426 + 4468TIP3 OH268795 1.085 2.114 10.847 -0.1325 0.3441 0.6973 + 4468TIP3 H168796 1.060 2.175 10.917 1.8098 1.4739 0.4419 + 4468TIP3 H268797 1.043 2.149 10.769 -1.3425 -0.2744 1.0316 + 4469TIP3 OH268798 9.318 5.582 8.078 0.3192 -0.0642 -0.1630 + 4469TIP3 H168799 9.309 5.536 8.162 -1.1753 1.1795 0.4016 + 4469TIP3 H268800 9.402 5.628 8.086 -0.2377 0.7823 1.0476 + 4470TIP3 OH268801 4.213 4.319 13.915 0.5271 -0.2912 0.1900 + 4470TIP3 H168802 4.212 4.415 13.925 0.8786 -0.0832 -1.4872 + 4470TIP3 H268803 4.304 4.298 13.896 0.4550 -0.9814 0.5698 + 4471TIP3 OH268804 5.172 10.996 14.622 -0.4517 0.0103 0.3787 + 4471TIP3 H168805 5.242 10.969 14.563 -1.2446 -1.2120 -0.0362 + 4471TIP3 H268806 5.145 11.082 14.590 -0.9776 -0.7001 -1.1471 + 4472TIP3 OH268807 10.944 8.695 14.121 0.2208 -0.1007 -0.3739 + 4472TIP3 H168808 11.008 8.746 14.072 -1.0444 -0.1813 -2.2315 + 4472TIP3 H268809 10.871 8.755 14.136 1.3207 0.5387 3.3023 + 4473TIP3 OH268810 4.976 6.181 12.370 -0.1066 -0.1012 -0.0710 + 4473TIP3 H168811 5.039 6.250 12.387 -1.3307 0.9222 0.5194 + 4473TIP3 H268812 5.024 6.100 12.388 0.8808 0.6611 0.9047 + 4474TIP3 OH268813 2.084 3.742 10.851 -0.2387 -0.6134 0.0929 + 4474TIP3 H168814 2.044 3.799 10.916 0.6268 0.0162 0.0941 + 4474TIP3 H268815 2.075 3.654 10.888 -1.3223 -0.4573 0.2282 + 4475TIP3 OH268816 3.673 5.364 15.010 0.1556 0.0817 -0.1883 + 4475TIP3 H168817 3.617 5.316 15.071 0.2905 -2.5715 -1.9861 + 4475TIP3 H268818 3.761 5.326 15.024 0.6661 1.1833 -0.3493 + 4476TIP3 OH268819 9.065 5.702 7.681 0.0408 -0.4251 0.4533 + 4476TIP3 H168820 9.119 5.627 7.659 1.4538 1.1948 -2.1431 + 4476TIP3 H268821 9.052 5.696 7.776 1.3126 -3.0912 0.5366 + 4477TIP3 OH268822 4.489 1.953 11.147 -0.0826 0.1817 -0.4601 + 4477TIP3 H168823 4.396 1.971 11.157 0.0955 0.8402 0.0959 + 4477TIP3 H268824 4.505 1.877 11.203 -0.4926 -0.6527 -1.4355 + 4478TIP3 OH268825 1.273 0.114 11.639 0.3053 0.7122 0.5790 + 4478TIP3 H168826 1.284 0.020 11.656 -0.1311 0.9303 2.2810 + 4478TIP3 H268827 1.309 0.157 11.717 0.4475 1.9606 -0.1541 + 4479TIP3 OH268828 7.090 11.514 13.994 0.2470 0.0897 0.1727 + 4479TIP3 H168829 7.082 11.578 13.924 0.2326 0.8792 0.8836 + 4479TIP3 H268830 7.161 11.547 14.049 2.2852 -1.9811 -0.9831 + 4480TIP3 OH268831 2.470 3.652 13.071 0.1155 -0.5436 0.2584 + 4480TIP3 H168832 2.437 3.659 12.981 3.0665 0.0338 -0.9140 + 4480TIP3 H268833 2.459 3.740 13.107 0.8128 -0.2114 -0.3091 + 4481TIP3 OH268834 5.937 8.423 13.552 0.1769 -0.1840 -0.9433 + 4481TIP3 H168835 6.002 8.473 13.503 0.4822 1.0342 0.6375 + 4481TIP3 H268836 5.854 8.465 13.533 -0.3402 -2.0436 -3.3651 + 4482TIP3 OH268837 0.085 6.213 8.326 0.1607 -0.0093 0.1164 + 4482TIP3 H168838 0.066 6.214 8.420 0.2770 -1.3948 0.1762 + 4482TIP3 H268839 0.029 6.282 8.290 -0.2807 0.1853 1.1290 + 4483TIP3 OH268840 9.282 11.623 8.413 0.0889 -0.3571 0.3443 + 4483TIP3 H168841 9.324 11.703 8.380 -1.0893 -0.0819 -0.5732 + 4483TIP3 H268842 9.352 11.575 8.457 0.7411 1.3468 1.2355 + 4484TIP3 OH268843 10.751 1.336 8.556 -0.2200 0.1506 -0.4976 + 4484TIP3 H168844 10.785 1.423 8.534 0.6680 -0.2685 -0.7966 + 4484TIP3 H268845 10.765 1.283 8.478 0.0346 -0.4917 -0.0276 + 4485TIP3 OH268846 4.416 10.508 10.979 -0.8749 0.2319 0.0466 + 4485TIP3 H168847 4.359 10.431 10.983 0.3548 -0.7911 -1.0460 + 4485TIP3 H268848 4.423 10.528 10.886 -1.3941 1.8779 0.3356 + 4486TIP3 OH268849 10.604 8.143 10.704 -0.5922 0.2203 0.6837 + 4486TIP3 H168850 10.687 8.120 10.746 0.6999 -0.0179 -1.8418 + 4486TIP3 H268851 10.549 8.066 10.718 0.4700 -0.6346 0.3005 + 4487TIP3 OH268852 11.531 0.545 11.702 -0.1821 -0.3650 0.5684 + 4487TIP3 H168853 11.575 0.629 11.710 -3.7487 1.9785 -1.7417 + 4487TIP3 H268854 11.565 0.507 11.622 -0.0335 -0.1397 0.5254 + 4488TIP3 OH268855 3.943 7.908 11.998 0.1045 -0.0390 0.5456 + 4488TIP3 H168856 3.989 7.824 12.007 -1.1385 -0.6074 1.9594 + 4488TIP3 H268857 3.987 7.966 12.060 -0.5142 -0.3515 1.3014 + 4489TIP3 OH268858 2.008 6.316 10.749 -0.0487 0.0755 -0.2013 + 4489TIP3 H168859 2.067 6.278 10.814 -1.2081 -2.8695 -0.7530 + 4489TIP3 H268860 2.057 6.310 10.667 0.1717 0.8548 -0.1406 + 4490TIP3 OH268861 3.718 2.660 10.112 0.7729 0.0508 -0.1719 + 4490TIP3 H168862 3.719 2.700 10.199 0.8559 0.4242 -0.3406 + 4490TIP3 H268863 3.714 2.734 10.051 -0.4759 -0.2257 -0.4678 + 4491TIP3 OH268864 6.444 2.062 9.823 0.5138 -0.2575 -0.3477 + 4491TIP3 H168865 6.508 2.131 9.808 1.1161 -0.3466 1.5213 + 4491TIP3 H268866 6.495 1.991 9.864 -0.8301 -0.1250 1.6917 + 4492TIP3 OH268867 8.413 8.348 12.946 -0.3643 0.5845 0.2984 + 4492TIP3 H168868 8.487 8.335 13.006 0.2040 -1.6933 -0.7721 + 4492TIP3 H268869 8.445 8.414 12.884 2.0527 -2.2498 -1.8057 + 4493TIP3 OH268870 8.230 0.416 14.585 -0.3178 0.4882 -0.3828 + 4493TIP3 H168871 8.273 0.468 14.653 -1.1159 -0.1158 0.6253 + 4493TIP3 H268872 8.177 0.478 14.536 -0.4389 0.7961 0.1331 + 4494TIP3 OH268873 8.698 5.883 10.349 0.0675 -0.1991 0.3485 + 4494TIP3 H168874 8.734 5.943 10.283 -1.3480 0.2085 -0.1046 + 4494TIP3 H268875 8.763 5.814 10.357 0.4272 -0.0928 -1.2557 + 4495TIP3 OH268876 8.931 1.894 13.578 -0.1045 0.0792 -0.3958 + 4495TIP3 H168877 8.889 1.811 13.601 -2.0443 0.9721 -0.5110 + 4495TIP3 H268878 8.966 1.879 13.491 -0.0468 -0.7496 -0.2459 + 4496TIP3 OH268879 6.312 3.561 13.413 -0.0774 -0.3460 -0.6534 + 4496TIP3 H168880 6.299 3.655 13.400 1.3760 -0.0037 0.0784 + 4496TIP3 H268881 6.230 3.521 13.386 -1.2189 1.2520 0.2817 + 4497TIP3 OH268882 0.843 9.582 14.345 0.3873 0.2709 -0.2271 + 4497TIP3 H168883 0.916 9.620 14.296 0.1640 0.1154 -0.6860 + 4497TIP3 H268884 0.766 9.599 14.290 0.2757 -0.8083 -0.4150 + 4498TIP3 OH268885 2.780 5.488 8.952 -0.6109 0.1053 0.4506 + 4498TIP3 H168886 2.831 5.408 8.960 0.3377 0.5499 -0.8241 + 4498TIP3 H268887 2.766 5.517 9.042 0.4142 -0.6440 0.8677 + 4499TIP3 OH268888 1.717 7.990 9.660 -0.1039 0.2170 0.4540 + 4499TIP3 H168889 1.721 8.085 9.652 -1.5060 0.3660 1.1869 + 4499TIP3 H268890 1.806 7.965 9.686 0.4852 1.2267 -0.4809 + 4500TIP3 OH268891 11.454 4.572 13.300 0.2618 0.1163 -0.5377 + 4500TIP3 H168892 11.514 4.535 13.365 -0.7041 -1.2545 -0.3951 + 4500TIP3 H268893 11.447 4.665 13.324 1.4102 0.0495 0.1396 + 4501TIP3 OH268894 10.656 8.800 12.284 1.0513 -0.5357 0.5767 + 4501TIP3 H168895 10.629 8.891 12.288 -0.3230 -0.8415 -0.8382 + 4501TIP3 H268896 10.694 8.782 12.371 -0.3199 0.8507 1.5130 + 4502TIP3 OH268897 11.144 10.461 12.116 0.5500 -0.1164 0.1509 + 4502TIP3 H168898 11.175 10.468 12.206 1.6819 -0.1858 -0.2165 + 4502TIP3 H268899 11.152 10.549 12.080 -0.2429 -0.0124 0.2216 + 4503TIP3 OH268900 1.755 6.465 12.984 0.1182 -0.1508 -0.1309 + 4503TIP3 H168901 1.728 6.554 13.005 -0.0109 -0.2976 0.3486 + 4503TIP3 H268902 1.691 6.435 12.919 0.2759 0.1701 -0.4355 + 4504TIP3 OH268903 9.274 0.309 10.221 0.4475 0.1781 0.2938 + 4504TIP3 H168904 9.190 0.354 10.224 0.4674 0.1431 1.8571 + 4504TIP3 H268905 9.330 0.357 10.281 1.1421 -0.6014 0.2875 + 4505TIP3 OH268906 9.746 6.257 11.126 -0.1897 0.6257 0.1788 + 4505TIP3 H168907 9.757 6.327 11.062 2.9845 -0.8847 -1.1309 + 4505TIP3 H268908 9.729 6.179 11.073 1.2991 -0.4481 1.1954 + 4506TIP3 OH268909 2.897 4.190 13.887 -0.0302 -0.6621 0.3450 + 4506TIP3 H168910 2.861 4.146 13.810 -1.0631 -0.7269 0.8556 + 4506TIP3 H268911 2.955 4.257 13.851 -0.0079 -1.1062 -0.4709 + 4507TIP3 OH268912 8.726 4.660 10.349 -0.1086 0.4863 0.3078 + 4507TIP3 H168913 8.738 4.579 10.400 1.1714 0.3433 -0.1876 + 4507TIP3 H268914 8.650 4.702 10.389 0.4599 0.0534 1.9119 + 4508TIP3 OH268915 3.341 7.450 10.466 0.3430 0.2273 0.4298 + 4508TIP3 H168916 3.404 7.389 10.506 -1.3874 -1.3562 0.8994 + 4508TIP3 H268917 3.376 7.466 10.378 -0.6025 -3.9733 -0.9396 + 4509TIP3 OH268918 10.991 3.912 14.228 0.6568 0.3172 -0.5986 + 4509TIP3 H168919 10.935 3.850 14.274 1.6276 -0.5578 -0.5482 + 4509TIP3 H268920 10.970 3.899 14.135 1.2828 -0.5569 -0.6363 + 4510TIP3 OH268921 2.202 1.528 15.223 0.2212 0.4449 -0.0568 + 4510TIP3 H168922 2.236 1.445 15.258 -1.2147 -0.6411 -1.0631 + 4510TIP3 H268923 2.275 1.566 15.176 1.2729 0.3837 1.4764 + 4511TIP3 OH268924 5.312 5.112 13.081 -0.4544 -0.1667 0.3216 + 4511TIP3 H168925 5.380 5.078 13.139 0.3089 -0.6403 -0.8234 + 4511TIP3 H268926 5.230 5.096 13.129 0.1350 -0.6698 1.1958 + 4512TIP3 OH268927 5.231 6.200 10.258 0.0593 0.2184 0.3349 + 4512TIP3 H168928 5.321 6.174 10.241 -0.5456 -1.0399 -1.2415 + 4512TIP3 H268929 5.193 6.126 10.305 -0.3920 0.3361 0.1616 + 4513TIP3 OH268930 9.477 1.796 13.635 -0.0092 0.0751 -0.5337 + 4513TIP3 H168931 9.568 1.795 13.605 -0.0527 2.3288 -0.9467 + 4513TIP3 H268932 9.480 1.842 13.718 -0.7693 0.1717 -0.5530 + 4514TIP3 OH268933 5.822 4.917 9.962 0.4590 -0.1117 -0.2456 + 4514TIP3 H168934 5.771 4.993 9.933 -1.8570 -2.0443 -1.6350 + 4514TIP3 H268935 5.893 4.910 9.898 -0.3814 -0.1080 -1.2109 + 4515TIP3 OH268936 4.691 6.647 12.808 0.1878 -0.6413 0.1205 + 4515TIP3 H168937 4.626 6.595 12.762 -2.1688 1.1753 1.2259 + 4515TIP3 H268938 4.656 6.658 12.896 1.6668 0.9550 0.5820 + 4516TIP3 OH268939 11.133 9.231 10.636 0.8613 -0.3248 -0.6993 + 4516TIP3 H168940 11.066 9.237 10.568 0.4541 1.3362 -0.1869 + 4516TIP3 H268941 11.090 9.182 10.707 0.1469 0.7405 -0.3661 + 4517TIP3 OH268942 5.073 0.707 12.500 -0.0921 0.0479 0.5383 + 4517TIP3 H168943 5.136 0.691 12.430 0.4487 0.2327 0.9751 + 4517TIP3 H268944 5.122 0.689 12.580 -0.9042 -0.8686 0.8553 + 4518TIP3 OH268945 6.792 8.145 8.111 0.6589 0.4118 0.3384 + 4518TIP3 H168946 6.779 8.051 8.121 -1.1162 0.4954 -0.8708 + 4518TIP3 H268947 6.862 8.153 8.046 -0.8422 -0.1034 -1.3975 + 4519TIP3 OH268948 3.079 4.479 14.252 0.1518 0.0902 -0.2963 + 4519TIP3 H168949 3.056 4.394 14.290 -0.7202 -0.0476 -1.0774 + 4519TIP3 H268950 3.048 4.473 14.161 1.5042 0.6673 -0.8287 + 4520TIP3 OH268951 10.217 7.261 11.959 0.1400 0.1673 -0.3815 + 4520TIP3 H168952 10.249 7.186 11.910 2.0532 0.0130 0.9715 + 4520TIP3 H268953 10.200 7.328 11.892 0.6699 -0.6914 -1.4048 + 4521TIP3 OH268954 8.060 2.344 10.828 -0.2593 0.1372 -0.1215 + 4521TIP3 H168955 7.971 2.310 10.840 -0.2648 0.0006 -0.5253 + 4521TIP3 H268956 8.072 2.347 10.733 0.6012 -1.0007 -0.0821 + 4522TIP3 OH268957 7.797 0.089 11.390 0.1109 -0.3503 -0.3999 + 4522TIP3 H168958 7.818 0.060 11.301 1.5984 -1.6217 0.3172 + 4522TIP3 H268959 7.766 0.179 11.379 0.7092 -0.3177 -2.1643 + 4523TIP3 OH268960 10.282 0.833 14.222 0.0498 0.0803 0.7446 + 4523TIP3 H168961 10.360 0.841 14.166 -0.2683 0.9082 0.3976 + 4523TIP3 H268962 10.308 0.773 14.291 0.4869 -0.9251 -0.2498 + 4524TIP3 OH268963 0.840 0.170 8.812 0.2720 -0.5094 -0.1956 + 4524TIP3 H168964 0.818 0.227 8.885 1.4609 -0.2541 -0.0045 + 4524TIP3 H268965 0.925 0.133 8.836 1.3818 0.6461 -2.0411 + 4525TIP3 OH268966 9.237 5.893 12.633 0.0074 -0.0428 0.4352 + 4525TIP3 H168967 9.142 5.909 12.631 0.1397 0.8176 0.5505 + 4525TIP3 H268968 9.258 5.866 12.544 0.2211 3.4470 -0.7468 + 4526TIP3 OH268969 4.212 3.095 11.409 0.5599 0.0419 -0.2281 + 4526TIP3 H168970 4.141 3.031 11.403 1.0438 -0.4857 -0.3668 + 4526TIP3 H268971 4.190 3.147 11.486 1.7177 -2.2237 1.7482 + 4527TIP3 OH268972 3.724 7.056 8.545 0.2209 -0.1207 -0.2238 + 4527TIP3 H168973 3.675 7.123 8.497 -0.2040 0.3451 0.8381 + 4527TIP3 H268974 3.683 6.974 8.518 1.9247 -0.2033 -2.9709 + 4528TIP3 OH268975 6.416 6.896 9.855 -0.1687 0.1226 0.1581 + 4528TIP3 H168976 6.323 6.910 9.876 0.0939 0.0703 1.4677 + 4528TIP3 H268977 6.462 6.938 9.928 0.8679 0.9004 -0.9125 + 4529TIP3 OH268978 8.890 5.122 12.309 -0.2462 -0.0211 -0.3909 + 4529TIP3 H168979 8.800 5.092 12.298 -0.7521 2.2792 -4.2885 + 4529TIP3 H268980 8.930 5.111 12.223 2.9815 -0.0318 0.9497 + 4530TIP3 OH268981 9.160 8.951 8.589 0.1180 -0.3202 0.4083 + 4530TIP3 H168982 9.131 8.861 8.575 3.1751 -1.2498 -0.5895 + 4530TIP3 H268983 9.143 8.967 8.682 -2.2582 -1.1574 0.1875 + 4531TIP3 OH268984 7.907 11.258 13.367 -0.2202 -0.4155 0.9180 + 4531TIP3 H168985 7.963 11.263 13.445 -1.0421 0.2100 1.4808 + 4531TIP3 H268986 7.954 11.309 13.301 0.2390 -0.5405 1.1401 + 4532TIP3 OH268987 10.533 6.529 9.601 0.0695 -0.5885 0.4765 + 4532TIP3 H168988 10.561 6.597 9.663 0.7322 0.5334 -1.0001 + 4532TIP3 H268989 10.533 6.449 9.653 -3.3900 0.8150 3.0694 + 4533TIP3 OH268990 7.979 2.383 11.681 -0.1301 -0.5297 0.6608 + 4533TIP3 H168991 8.067 2.374 11.644 -0.3536 0.4278 -0.1278 + 4533TIP3 H268992 7.965 2.300 11.727 1.4557 -0.4221 1.4173 + 4534TIP3 OH268993 6.545 1.948 10.839 -0.3211 -0.0006 -0.2111 + 4534TIP3 H168994 6.490 1.974 10.913 0.7647 0.0113 0.6047 + 4534TIP3 H268995 6.590 2.029 10.814 0.5651 -0.3653 0.1915 + 4535TIP3 OH268996 10.255 6.823 8.907 0.1953 -0.2822 0.6042 + 4535TIP3 H168997 10.325 6.759 8.904 1.0225 0.5740 1.0491 + 4535TIP3 H268998 10.199 6.795 8.980 -0.5524 -1.5613 -0.4135 + 4536TIP3 OH268999 3.052 7.237 13.723 0.2516 0.5225 -0.3054 + 4536TIP3 H169000 2.975 7.232 13.666 -0.1344 0.4686 0.2030 + 4536TIP3 H269001 3.126 7.246 13.664 -0.1276 0.3332 -0.8167 + 4537TIP3 OH269002 2.266 3.311 7.684 -0.2693 0.1329 0.1839 + 4537TIP3 H169003 2.244 3.330 7.593 0.5195 2.6380 0.4568 + 4537TIP3 H269004 2.316 3.387 7.713 -0.2044 -0.7675 2.6287 + 4538TIP3 OH269005 1.160 8.840 11.865 0.7098 -0.4211 -0.7660 + 4538TIP3 H169006 1.167 8.838 11.770 -1.6232 0.8355 -1.0517 + 4538TIP3 H269007 1.103 8.766 11.886 0.8304 -0.4114 -0.3902 + 4539TIP3 OH269008 8.912 6.410 15.409 -0.0334 0.1762 -0.3614 + 4539TIP3 H169009 8.988 6.390 15.354 0.1604 -0.7577 0.2301 + 4539TIP3 H269010 8.861 6.472 15.357 0.6270 0.0469 -1.1893 + 4540TIP3 OH269011 8.315 1.217 11.619 0.0652 -0.2456 0.0563 + 4540TIP3 H169012 8.262 1.261 11.553 2.1824 -0.1607 -1.6901 + 4540TIP3 H269013 8.295 1.124 11.609 1.0931 -0.3372 -1.4527 + 4541TIP3 OH269014 7.542 10.214 8.879 0.6801 -0.5660 0.1740 + 4541TIP3 H169015 7.545 10.169 8.794 1.2243 0.4471 -0.3652 + 4541TIP3 H269016 7.449 10.221 8.899 0.5922 -2.4212 0.5595 + 4542TIP3 OH269017 9.095 1.234 11.819 -0.1595 0.6090 0.0115 + 4542TIP3 H169018 9.078 1.260 11.910 -0.1012 2.2106 -0.4107 + 4542TIP3 H269019 9.037 1.159 11.805 -1.8469 1.7007 0.7207 + 4543TIP3 OH269020 5.085 8.283 16.480 0.0861 0.7767 -0.2951 + 4543TIP3 H169021 5.112 8.340 16.552 0.1580 0.8418 -0.3726 + 4543TIP3 H269022 5.167 8.248 16.446 -0.0489 -1.0781 1.1208 + 4544TIP3 OH269023 11.457 4.145 11.443 0.3712 0.3492 -0.2022 + 4544TIP3 H169024 11.392 4.216 11.445 -0.7220 -0.6236 -0.3526 + 4544TIP3 H269025 11.428 4.083 11.510 1.0550 -0.1759 -0.3820 + 4545TIP3 OH269026 5.087 4.607 10.100 -0.1838 0.3709 -0.4099 + 4545TIP3 H169027 5.126 4.690 10.070 -1.7704 0.8599 -1.2481 + 4545TIP3 H269028 5.004 4.633 10.140 -0.6814 -0.8202 -0.6387 + 4546TIP3 OH269029 1.398 11.291 9.510 -0.1339 0.7610 -0.8179 + 4546TIP3 H169030 1.348 11.210 9.500 -0.7098 0.6448 1.9977 + 4546TIP3 H269031 1.337 11.351 9.555 1.6162 1.2072 1.1559 + 4547TIP3 OH269032 9.607 0.068 12.574 -0.2587 0.0013 0.2736 + 4547TIP3 H169033 9.539 0.005 12.597 -0.5553 0.4077 0.5193 + 4547TIP3 H269034 9.563 0.132 12.517 -0.4825 1.1156 1.6376 + 4548TIP3 OH269035 6.646 2.389 14.989 0.2425 0.3447 0.3102 + 4548TIP3 H169036 6.728 2.356 14.952 0.3634 -1.4799 2.0510 + 4548TIP3 H269037 6.674 2.458 15.050 0.3752 0.5087 0.0672 + 4549TIP3 OH269038 0.277 7.481 14.901 0.2982 0.1530 0.3054 + 4549TIP3 H169039 0.330 7.442 14.832 -2.9997 -0.1239 -2.3640 + 4549TIP3 H269040 0.227 7.407 14.937 -0.8427 0.8422 0.1873 + 4550TIP3 OH269041 3.497 5.328 7.347 -0.3656 -0.2031 0.2557 + 4550TIP3 H169042 3.460 5.259 7.401 0.1905 0.1224 1.0605 + 4550TIP3 H269043 3.465 5.309 7.258 -1.1593 -0.8227 0.6664 + 4551TIP3 OH269044 5.585 1.409 8.102 0.8674 -0.4025 0.0171 + 4551TIP3 H169045 5.633 1.358 8.037 0.5160 2.6811 -2.9841 + 4551TIP3 H269046 5.499 1.367 8.107 1.2452 -1.2990 -0.7813 + 4552TIP3 OH269047 3.143 3.741 14.772 0.0453 0.2087 1.0217 + 4552TIP3 H169048 3.151 3.666 14.832 -1.1452 0.4238 1.4677 + 4552TIP3 H269049 3.158 3.818 14.827 1.1157 0.3235 0.5941 + 4553TIP3 OH269050 3.500 5.963 14.183 0.1275 -0.0731 -0.5243 + 4553TIP3 H169051 3.531 5.974 14.093 1.6384 -0.5039 -0.0820 + 4553TIP3 H269052 3.405 5.979 14.178 0.3143 0.7439 -2.0312 + 4554TIP3 OH269053 5.625 0.305 16.562 0.4122 -0.4058 -0.7602 + 4554TIP3 H169054 5.550 0.308 16.503 -0.5436 -0.9530 0.3835 + 4554TIP3 H269055 5.666 0.221 16.544 -0.0999 -0.7400 -0.4082 + 4555TIP3 OH269056 10.482 2.510 10.384 -0.5766 -0.1923 0.3714 + 4555TIP3 H169057 10.403 2.563 10.395 -0.4629 0.6605 -2.2985 + 4555TIP3 H269058 10.526 2.515 10.469 -1.8342 1.9063 0.9627 + 4556TIP3 OH269059 3.180 10.073 15.255 -0.4898 0.0038 0.4402 + 4556TIP3 H169060 3.234 10.026 15.320 0.2353 0.8960 0.4957 + 4556TIP3 H269061 3.176 10.014 15.180 0.3075 -0.2165 0.5595 + 4557TIP3 OH269062 10.658 2.969 11.968 0.6124 0.4872 0.4811 + 4557TIP3 H169063 10.710 2.916 11.908 0.4344 0.8701 -0.0221 + 4557TIP3 H269064 10.707 2.969 12.050 0.5774 -0.5147 0.5161 + 4558TIP3 OH269065 0.485 1.852 8.693 0.2565 0.1435 0.3456 + 4558TIP3 H169066 0.525 1.765 8.687 0.7496 0.3142 1.0261 + 4558TIP3 H269067 0.558 1.911 8.710 -0.2685 0.4588 1.6337 + 4559TIP3 OH269068 3.283 3.730 11.718 0.2170 0.2152 -0.1485 + 4559TIP3 H169069 3.333 3.711 11.797 -1.0544 -2.2588 0.1438 + 4559TIP3 H269070 3.199 3.686 11.731 -0.1546 0.0022 -2.7387 + 4560TIP3 OH269071 6.826 8.796 12.873 0.5170 0.2763 -0.3454 + 4560TIP3 H169072 6.885 8.793 12.798 0.8929 1.6887 -0.1324 + 4560TIP3 H269073 6.849 8.719 12.925 0.2227 -0.7449 -1.6714 + 4561TIP3 OH269074 9.383 5.472 12.719 -0.0631 0.1089 -0.2030 + 4561TIP3 H169075 9.470 5.452 12.685 -0.0512 -2.4740 1.1144 + 4561TIP3 H269076 9.323 5.453 12.646 0.2648 -1.4512 -0.1023 + 4562TIP3 OH269077 2.277 3.006 9.841 0.1739 -0.3894 -0.1997 + 4562TIP3 H169078 2.182 3.007 9.825 -0.0081 -4.4544 -0.4941 + 4562TIP3 H269079 2.310 3.083 9.794 -2.7263 -0.2343 -2.2743 + 4563TIP3 OH269080 1.809 2.159 8.390 0.2701 -0.2865 0.2209 + 4563TIP3 H169081 1.754 2.124 8.320 -0.7544 -0.1011 0.9127 + 4563TIP3 H269082 1.774 2.246 8.406 -0.7022 -0.9859 2.1756 + 4564TIP3 OH269083 7.911 9.423 10.128 0.1706 0.6635 0.1271 + 4564TIP3 H169084 7.821 9.428 10.095 0.7369 0.2474 -1.5927 + 4564TIP3 H269085 7.959 9.490 10.079 1.3724 -1.0343 -1.1766 + 4565TIP3 OH269086 9.922 7.237 15.054 0.2001 0.1267 0.6577 + 4565TIP3 H169087 9.845 7.183 15.067 0.1556 0.1358 0.4353 + 4565TIP3 H269088 9.943 7.270 15.141 0.2696 -0.3048 0.8066 + 4566TIP3 OH269089 0.957 9.326 15.656 0.2555 -0.9968 -0.2373 + 4566TIP3 H169090 0.954 9.350 15.749 1.3457 0.3397 -0.5028 + 4566TIP3 H269091 0.932 9.406 15.610 -0.1253 -1.6001 -1.1082 + 4567TIP3 OH269092 0.716 0.151 13.717 0.3688 -0.4386 -0.4202 + 4567TIP3 H169093 0.779 0.213 13.755 0.6806 -1.9198 1.6822 + 4567TIP3 H269094 0.757 0.123 13.635 1.0197 0.8364 -0.5645 + 4568TIP3 OH269095 5.732 3.336 16.309 0.2003 0.0251 -0.4464 + 4568TIP3 H169096 5.664 3.321 16.375 1.1034 1.1357 0.7809 + 4568TIP3 H269097 5.688 3.384 16.239 -0.1710 1.2867 0.6184 + 4569TIP3 OH269098 9.011 4.367 12.627 -0.2697 0.0671 -0.1315 + 4569TIP3 H169099 9.052 4.397 12.708 0.0154 -0.1416 -0.2011 + 4569TIP3 H269100 8.921 4.400 12.633 0.2605 1.7051 -0.6012 + 4570TIP3 OH269101 9.984 1.027 16.489 0.1367 -0.0713 0.2487 + 4570TIP3 H169102 9.918 0.982 16.541 -1.0704 -0.3936 -1.4624 + 4570TIP3 H269103 9.942 1.109 16.464 -0.1687 -0.7922 -1.8540 + 4571TIP3 OH269104 3.117 11.009 14.629 0.0956 -0.4694 0.5430 + 4571TIP3 H169105 3.075 11.053 14.703 -1.0674 0.3617 -0.5798 + 4571TIP3 H269106 3.094 10.917 14.639 -2.3694 -0.0068 -0.2215 + 4572TIP3 OH269107 5.063 7.174 12.885 -0.0771 -0.2288 -0.0028 + 4572TIP3 H169108 5.040 7.103 12.946 1.1881 0.3911 1.2563 + 4572TIP3 H269109 5.069 7.131 12.800 -0.0340 -1.5082 0.6147 + 4573TIP3 OH269110 6.337 2.115 12.287 -0.5842 -0.4978 0.2377 + 4573TIP3 H169111 6.362 2.032 12.328 -0.0549 -0.3415 0.2417 + 4573TIP3 H269112 6.399 2.126 12.215 -0.7831 -0.2086 0.1086 + 4574TIP3 OH269113 9.768 10.512 11.567 0.3142 0.3906 0.8052 + 4574TIP3 H169114 9.840 10.571 11.545 0.9034 -0.3093 0.7974 + 4574TIP3 H269115 9.706 10.520 11.495 0.5100 0.8045 0.6821 + 4575TIP3 OH269116 1.867 8.106 10.002 0.2562 -0.2108 -0.0256 + 4575TIP3 H169117 1.911 8.047 9.941 0.0913 -2.0039 1.5223 + 4575TIP3 H269118 1.927 8.115 10.076 1.3003 3.4359 -1.0903 + 4576TIP3 OH269119 10.045 7.013 15.337 -0.2915 -0.2698 -0.0875 + 4576TIP3 H169120 10.014 6.982 15.252 -0.5775 -1.1532 0.3333 + 4576TIP3 H269121 10.004 7.099 15.347 -1.9303 -1.0431 0.0657 + 4577TIP3 OH269122 10.046 1.965 8.620 -0.1728 -0.1777 -0.1406 + 4577TIP3 H169123 10.023 1.995 8.708 1.3820 -0.2768 0.3246 + 4577TIP3 H269124 10.137 1.991 8.609 -0.0932 -0.9335 -1.3995 + 4578TIP3 OH269125 11.424 4.185 9.268 -0.0122 -0.3272 -0.5247 + 4578TIP3 H169126 11.375 4.139 9.199 1.2677 0.7216 -2.2017 + 4578TIP3 H269127 11.507 4.137 9.274 1.3220 1.6121 -2.2668 + 4579TIP3 OH269128 9.382 8.772 13.850 -0.1352 -0.6225 0.3348 + 4579TIP3 H169129 9.342 8.719 13.918 0.6997 -1.4469 0.2058 + 4579TIP3 H269130 9.327 8.850 13.845 0.5650 0.1335 2.9087 + 4580TIP3 OH269131 7.545 9.097 10.631 0.1083 -0.2634 0.6921 + 4580TIP3 H169132 7.582 9.052 10.554 0.0512 0.3614 0.2944 + 4580TIP3 H269133 7.565 9.038 10.704 1.4580 -0.1865 0.4153 + 4581TIP3 OH269134 6.472 9.391 13.287 0.2696 -0.2794 0.2148 + 4581TIP3 H169135 6.518 9.441 13.219 -1.1223 -1.3994 -1.6399 + 4581TIP3 H269136 6.455 9.455 13.356 1.4099 0.9966 -0.6235 + 4582TIP3 OH269137 9.316 11.120 15.485 0.4512 0.5182 -0.4698 + 4582TIP3 H169138 9.358 11.038 15.511 -2.9771 -1.2039 0.1956 + 4582TIP3 H269139 9.290 11.160 15.568 -2.3869 -0.3951 -0.8092 + 4583TIP3 OH269140 10.613 1.968 8.278 -0.0983 0.3202 -0.2240 + 4583TIP3 H169141 10.558 1.928 8.211 -0.2828 1.9834 -1.1174 + 4583TIP3 H269142 10.551 2.012 8.336 0.1678 0.3146 0.0660 + 4584TIP3 OH269143 5.840 3.485 8.857 -0.4116 -0.0082 -0.3564 + 4584TIP3 H169144 5.785 3.459 8.931 1.4416 -0.2328 1.0349 + 4584TIP3 H269145 5.814 3.427 8.786 -1.7080 -0.3406 0.3572 + 4585TIP3 OH269146 2.600 11.287 13.132 -0.4198 0.0695 0.4595 + 4585TIP3 H169147 2.549 11.237 13.068 0.3642 -1.5938 1.0494 + 4585TIP3 H269148 2.691 11.262 13.114 0.0717 1.8576 0.3452 + 4586TIP3 OH269149 3.310 4.044 10.894 0.5730 -0.1026 0.2822 + 4586TIP3 H169150 3.404 4.030 10.896 0.6551 0.1628 -1.1272 + 4586TIP3 H269151 3.283 4.021 10.805 -0.5536 0.6314 0.4016 + 4587TIP3 OH269152 9.002 2.198 11.309 0.1721 0.6734 -0.1405 + 4587TIP3 H169153 9.007 2.156 11.394 -3.6575 1.5995 0.7348 + 4587TIP3 H269154 8.921 2.165 11.271 1.5410 0.6060 -3.3358 + 4588TIP3 OH269155 0.779 6.659 9.908 -0.4443 0.0128 0.1042 + 4588TIP3 H169156 0.742 6.600 9.842 -0.0630 -0.7708 0.5801 + 4588TIP3 H269157 0.739 6.632 9.990 -2.6299 2.3974 -0.0440 + 4589TIP3 OH269158 8.936 9.724 10.669 0.3484 0.2628 0.1421 + 4589TIP3 H169159 8.845 9.706 10.694 0.7738 -0.5591 1.1702 + 4589TIP3 H269160 8.929 9.767 10.584 -0.9033 -1.9768 -0.9735 + 4590TIP3 OH269161 1.317 1.418 11.348 0.2922 0.4026 0.4007 + 4590TIP3 H169162 1.378 1.362 11.300 0.0932 -1.5196 2.2199 + 4590TIP3 H269163 1.232 1.376 11.336 -0.1937 1.4297 0.2153 + 4591TIP3 OH269164 0.909 9.690 8.391 0.4525 -0.1850 -0.1426 + 4591TIP3 H169165 0.939 9.780 8.377 -1.5022 0.5707 0.2801 + 4591TIP3 H269166 0.888 9.686 8.484 -2.7741 0.0518 -0.7507 + 4592TIP3 OH269167 7.037 7.507 8.625 0.0297 -0.1645 0.6319 + 4592TIP3 H169168 7.086 7.430 8.654 0.8132 -0.2190 -0.7369 + 4592TIP3 H269169 7.079 7.581 8.669 1.5861 -0.1808 -0.7371 + 4593TIP3 OH269170 5.522 7.054 9.104 0.9356 -0.5839 0.5865 + 4593TIP3 H169171 5.570 7.015 9.177 0.1240 -1.2232 0.7879 + 4593TIP3 H269172 5.550 7.003 9.028 1.3517 -0.2845 0.5348 + 4594TIP3 OH269173 1.820 11.345 13.723 -0.2485 0.1495 -0.4802 + 4594TIP3 H169174 1.914 11.326 13.729 -0.4335 -0.8367 -0.5170 + 4594TIP3 H269175 1.793 11.360 13.814 -0.0430 0.5276 -0.4782 + 4595TIP3 OH269176 11.133 11.241 8.759 -0.5388 0.0378 -0.3540 + 4595TIP3 H169177 11.169 11.327 8.779 -0.9701 0.2192 -0.3289 + 4595TIP3 H269178 11.208 11.188 8.732 -0.3800 0.6601 -1.1863 + 4596TIP3 OH269179 3.777 6.017 8.710 0.1267 -0.1110 -1.1557 + 4596TIP3 H169180 3.853 6.029 8.768 0.5507 -0.1463 -1.6887 + 4596TIP3 H269181 3.803 5.946 8.651 -0.7203 -0.7963 -0.7057 + 4597TIP3 OH269182 10.597 2.487 11.698 -0.2248 -0.3643 0.0439 + 4597TIP3 H169183 10.638 2.504 11.614 -1.1184 2.8349 0.1330 + 4597TIP3 H269184 10.668 2.456 11.754 0.8117 -0.5378 -1.3091 + 4598TIP3 OH269185 6.923 10.043 11.086 -0.2097 -0.5491 0.0806 + 4598TIP3 H169186 6.998 10.044 11.145 0.7403 -0.7682 -1.1002 + 4598TIP3 H269187 6.869 10.117 11.114 -0.0183 -0.9170 1.4998 + 4599TIP3 OH269188 3.010 0.647 11.336 -0.2035 0.2814 0.2834 + 4599TIP3 H169189 3.014 0.585 11.264 1.0046 -0.4268 0.9367 + 4599TIP3 H269190 3.089 0.699 11.328 1.1032 -1.2512 2.3209 + 4600TIP3 OH269191 11.047 0.043 8.682 -0.3269 -0.3585 -0.1034 + 4600TIP3 H169192 11.099 0.122 8.671 -0.8183 0.2915 1.8243 + 4600TIP3 H269193 11.108 -0.029 8.663 1.1970 0.4010 1.5861 + 4601TIP3 OH269194 0.095 1.278 7.837 0.2006 -0.1093 -0.2563 + 4601TIP3 H169195 0.157 1.268 7.909 0.4691 -3.1990 -0.7553 + 4601TIP3 H269196 0.150 1.298 7.761 0.5654 -1.8115 -0.4923 + 4602TIP3 OH269197 9.673 0.381 15.781 0.1591 -0.3907 0.7108 + 4602TIP3 H169198 9.666 0.461 15.834 -1.2666 -1.1045 1.6923 + 4602TIP3 H269199 9.583 0.364 15.752 0.8531 -0.1951 -1.7654 + 4603TIP3 OH269200 4.019 8.336 9.629 0.3331 0.3326 0.4944 + 4603TIP3 H169201 4.051 8.287 9.553 1.0125 -0.0234 1.0052 + 4603TIP3 H269202 3.939 8.291 9.654 -0.6615 1.2613 -0.8211 + 4604TIP3 OH269203 1.389 3.657 8.998 0.2308 -0.1789 0.2465 + 4604TIP3 H169204 1.464 3.691 8.949 1.0295 -1.8561 0.2415 + 4604TIP3 H269205 1.425 3.625 9.080 -0.1755 -2.2796 -0.3145 + 4605TIP3 OH269206 4.438 8.115 9.698 -0.6961 0.4089 -0.1341 + 4605TIP3 H169207 4.431 8.201 9.655 1.0966 0.5767 -0.1802 + 4605TIP3 H269208 4.498 8.066 9.642 -0.2384 -0.2125 0.8880 + 4606TIP3 OH269209 10.326 9.525 10.092 0.0668 0.8450 0.6217 + 4606TIP3 H169210 10.244 9.575 10.093 -0.6977 -0.3777 1.1116 + 4606TIP3 H269211 10.357 9.531 10.002 -2.1329 -1.1285 -0.3535 + 4607TIP3 OH269212 4.467 2.362 15.363 0.8458 -0.2772 -0.1437 + 4607TIP3 H169213 4.504 2.279 15.332 1.1893 -0.6853 1.2633 + 4607TIP3 H269214 4.404 2.387 15.296 0.6020 -1.7787 -0.5195 + 4608TIP3 OH269215 7.089 6.973 9.879 0.1145 -0.5593 0.4580 + 4608TIP3 H169216 7.064 6.922 9.956 1.4394 0.0827 1.3391 + 4608TIP3 H269217 7.175 7.009 9.901 -0.6482 1.8192 -0.2542 + 4609TIP3 OH269218 0.664 0.454 13.755 0.5240 0.1525 0.4389 + 4609TIP3 H169219 0.597 0.386 13.758 3.4379 -3.1052 -0.5466 + 4609TIP3 H269220 0.649 0.507 13.833 -3.8607 0.5040 -0.4355 + 4610TIP3 OH269221 3.119 3.288 10.607 0.0409 -0.2932 -0.3816 + 4610TIP3 H169222 3.071 3.227 10.663 -0.3723 0.5342 0.1835 + 4610TIP3 H269223 3.115 3.248 10.520 0.2746 -1.3493 0.0815 + 4611TIP3 OH269224 7.302 7.135 14.326 -0.2471 0.7262 0.4337 + 4611TIP3 H169225 7.207 7.126 14.337 -0.2477 1.5269 1.1403 + 4611TIP3 H269226 7.331 7.047 14.299 -1.0459 0.1832 1.2797 + 4612TIP3 OH269227 10.818 6.106 10.917 0.5577 -0.1672 -0.4965 + 4612TIP3 H169228 10.837 6.071 10.830 0.3834 -0.9152 -0.2407 + 4612TIP3 H269229 10.823 6.201 10.906 0.3884 -0.2471 -1.3556 + 4613TIP3 OH269230 2.906 1.134 15.773 -0.0701 -0.9153 -0.6542 + 4613TIP3 H169231 2.830 1.118 15.718 -0.8966 -2.2858 0.8096 + 4613TIP3 H269232 2.885 1.093 15.857 1.8554 -0.4255 0.1418 + 4614TIP3 OH269233 2.411 1.259 14.873 -0.8201 0.0398 -0.0891 + 4614TIP3 H169234 2.407 1.255 14.969 -2.7574 -2.6962 -0.1711 + 4614TIP3 H269235 2.324 1.288 14.846 -0.4098 0.4206 -1.0288 + 4615TIP3 OH269236 8.281 5.450 10.768 -0.4452 -0.8455 -0.5151 + 4615TIP3 H169237 8.258 5.369 10.722 1.4765 -0.8403 -1.5821 + 4615TIP3 H269238 8.200 5.502 10.767 -1.3766 -2.2519 -0.8692 + 4616TIP3 OH269239 5.181 4.346 10.615 0.2110 -0.4039 0.1103 + 4616TIP3 H169240 5.229 4.402 10.554 0.4990 -1.5147 -0.7156 + 4616TIP3 H269241 5.248 4.296 10.659 -0.0782 -0.4936 0.4517 + 4617TIP3 OH269242 2.621 0.873 8.034 -0.0421 -0.1357 -0.3066 + 4617TIP3 H169243 2.598 0.958 8.071 -0.8344 -0.6623 0.4607 + 4617TIP3 H269244 2.690 0.892 7.970 -0.0986 1.0531 -0.0347 + 4618TIP3 OH269245 5.959 2.272 17.812 1.0444 0.5855 0.1409 + 4618TIP3 H169246 5.879 2.304 17.768 -0.7044 -1.4684 1.6410 + 4618TIP3 H269247 5.990 2.201 17.756 -0.7965 -1.5708 1.6618 + 4619TIP3 OH269248 0.093 7.706 15.246 0.1004 0.2883 0.1405 + 4619TIP3 H169249 0.138 7.702 15.162 0.0709 0.2849 0.1248 + 4619TIP3 H269250 0.152 7.757 15.303 1.1007 -1.4567 0.7383 + 4620TIP3 OH269251 5.479 8.862 15.602 0.0574 0.0687 0.1887 + 4620TIP3 H169252 5.518 8.776 15.589 0.8023 0.6912 -2.2410 + 4620TIP3 H269253 5.393 8.857 15.559 -1.4555 -0.4129 3.0089 + 4621TIP3 OH269254 5.523 9.487 17.012 -0.0101 -0.1596 -0.1773 + 4621TIP3 H169255 5.477 9.403 17.011 0.8972 -0.6947 0.5432 + 4621TIP3 H269256 5.611 9.467 16.979 0.2585 0.4763 0.1261 + 4622TIP3 OH269257 0.687 7.059 12.388 0.0676 -1.0448 -0.3914 + 4622TIP3 H169258 0.747 7.008 12.442 -0.2489 -0.7731 0.2265 + 4622TIP3 H269259 0.731 7.144 12.378 -1.1129 -0.0682 1.8689 + 4623TIP3 OH269260 0.596 5.178 10.684 0.2808 0.2515 1.4254 + 4623TIP3 H169261 0.598 5.116 10.611 -0.5532 1.6336 0.1727 + 4623TIP3 H269262 0.559 5.128 10.757 -0.9851 -0.5542 0.2802 + 4624TIP3 OH269263 10.973 9.614 8.544 -0.0010 0.3175 0.4503 + 4624TIP3 H169264 11.017 9.534 8.570 -0.5981 -0.0547 0.3463 + 4624TIP3 H269265 11.026 9.684 8.581 0.6370 -0.1157 0.3781 + 4625TIP3 OH269266 7.749 6.498 9.139 -0.1052 -0.5982 -0.7133 + 4625TIP3 H169267 7.784 6.585 9.120 1.0765 -0.9114 -0.0494 + 4625TIP3 H269268 7.824 6.439 9.130 -0.7335 -1.4549 -0.4712 + 4626TIP3 OH269269 4.750 2.642 13.173 0.3087 -0.1218 -0.3682 + 4626TIP3 H169270 4.751 2.558 13.127 -0.7350 -0.2198 -0.2395 + 4626TIP3 H269271 4.691 2.628 13.247 2.9941 -0.4045 1.9064 + 4627TIP3 OH269272 4.543 2.944 10.484 -0.1027 0.3472 -0.1862 + 4627TIP3 H169273 4.553 3.019 10.542 -0.5261 2.0208 -2.1760 + 4627TIP3 H269274 4.606 2.958 10.414 -0.3554 -1.0368 -0.7317 + 4628TIP3 OH269275 8.928 6.841 9.610 0.4684 -0.6218 -0.1400 + 4628TIP3 H169276 8.887 6.885 9.684 0.3616 -1.7013 0.4759 + 4628TIP3 H269277 8.857 6.830 9.547 1.0732 2.4747 -1.5294 + 4629TIP3 OH269278 4.380 4.285 10.429 -0.5051 0.0167 0.0277 + 4629TIP3 H169279 4.426 4.217 10.380 1.1292 0.5341 0.7682 + 4629TIP3 H269280 4.339 4.340 10.363 0.4229 -0.1440 -0.7063 + 4630TIP3 OH269281 6.502 11.614 15.403 -0.1433 -0.0822 0.1464 + 4630TIP3 H169282 6.522 11.524 15.430 1.0431 -0.2282 -1.1312 + 4630TIP3 H269283 6.458 11.652 15.479 0.7187 -1.2696 1.2870 + 4631TIP3 OH269284 8.704 1.494 14.169 -0.4575 0.3576 0.0148 + 4631TIP3 H169285 8.777 1.463 14.115 0.6940 -0.7194 2.0424 + 4631TIP3 H269286 8.734 1.481 14.259 -4.1304 -2.7053 1.0440 + 4632TIP3 OH269287 10.807 0.283 15.968 0.2301 -0.2127 -0.5135 + 4632TIP3 H169288 10.876 0.223 15.941 0.7596 1.0716 -2.1402 + 4632TIP3 H269289 10.733 0.226 15.990 1.4777 -1.5685 0.4236 + 4633TIP3 OH269290 5.211 1.284 8.454 -0.0303 -0.1588 0.6058 + 4633TIP3 H169291 5.238 1.340 8.526 0.1108 -0.1869 0.5752 + 4633TIP3 H269292 5.116 1.278 8.462 -0.0893 0.3975 0.3833 + 4634TIP3 OH269293 1.898 1.962 14.740 -0.1654 -0.0055 -0.0852 + 4634TIP3 H169294 1.874 1.917 14.821 1.8476 1.3104 1.3459 + 4634TIP3 H269295 1.967 1.909 14.701 1.7175 1.3267 1.2437 + 4635TIP3 OH269296 7.384 1.459 13.605 -0.0255 -0.5830 0.3643 + 4635TIP3 H169297 7.323 1.532 13.612 -1.0360 -1.4159 0.7097 + 4635TIP3 H269298 7.420 1.449 13.693 0.8448 0.0920 0.0908 + 4636TIP3 OH269299 2.528 5.773 9.417 -0.4416 0.1986 -1.1387 + 4636TIP3 H169300 2.605 5.828 9.409 -1.1034 1.1236 -1.2876 + 4636TIP3 H269301 2.510 5.769 9.511 0.2788 -0.7346 -1.0250 + 4637TIP3 OH269302 10.134 7.385 8.031 -0.2814 0.0801 -0.7265 + 4637TIP3 H169303 10.050 7.350 8.002 -1.4194 2.5850 -0.6946 + 4637TIP3 H269304 10.193 7.369 7.957 -0.6196 -2.0201 -0.6100 + 4638TIP3 OH269305 11.384 7.167 10.210 -0.0053 0.1573 -0.1292 + 4638TIP3 H169306 11.433 7.099 10.164 0.4043 1.5729 -1.9008 + 4638TIP3 H269307 11.292 7.142 10.199 0.0896 0.4091 -1.6785 + 4639TIP3 OH269308 3.572 3.195 11.822 0.1275 0.1302 0.1199 + 4639TIP3 H169309 3.655 3.158 11.792 0.9573 1.1301 1.0914 + 4639TIP3 H269310 3.548 3.142 11.898 -0.1864 -0.2319 -0.2313 + 4640TIP3 OH269311 5.362 9.855 11.240 -0.1749 -0.1595 0.0528 + 4640TIP3 H169312 5.379 9.794 11.311 -0.3325 0.7975 0.9391 + 4640TIP3 H269313 5.363 9.801 11.161 1.6214 -0.9882 0.5920 + 4641TIP3 OH269314 6.420 2.540 10.918 -0.2653 0.7351 -0.7048 + 4641TIP3 H169315 6.464 2.590 10.987 -1.0510 0.2402 0.1747 + 4641TIP3 H269316 6.432 2.592 10.839 1.1322 1.0469 -0.3133 + 4642TIP3 OH269317 10.109 2.718 11.148 0.1935 -0.2757 0.6910 + 4642TIP3 H169318 10.165 2.641 11.151 0.7994 -0.2493 -3.8249 + 4642TIP3 H269319 10.166 2.790 11.175 0.7029 -0.9211 1.3688 + 4643TIP3 OH269320 11.319 9.779 14.159 0.2109 0.4255 -0.0587 + 4643TIP3 H169321 11.367 9.782 14.076 -0.7350 0.0781 -0.6275 + 4643TIP3 H269322 11.241 9.832 14.143 0.9251 1.9496 1.2228 + 4644TIP3 OH269323 2.388 8.602 11.999 -0.4146 0.5308 0.1580 + 4644TIP3 H169324 2.433 8.521 12.023 -1.3399 0.0196 0.2314 + 4644TIP3 H269325 2.448 8.647 11.940 1.2102 1.0245 2.0916 + 4645TIP3 OH269326 10.159 6.714 11.451 -0.9130 0.1262 0.3073 + 4645TIP3 H169327 10.161 6.797 11.498 -1.4492 0.9580 -1.0961 + 4645TIP3 H269328 10.183 6.649 11.517 1.8982 1.6178 0.9228 + 4646TIP3 OH269329 2.046 3.594 12.853 -0.0847 0.0303 0.2471 + 4646TIP3 H169330 2.045 3.648 12.774 0.6078 -2.4187 -1.5509 + 4646TIP3 H269331 2.082 3.652 12.921 -0.0658 2.0138 -1.3518 + 4647TIP3 OH269332 10.401 6.302 7.027 0.1151 -0.7462 0.3695 + 4647TIP3 H169333 10.331 6.310 7.091 -0.4239 1.0389 -0.3813 + 4647TIP3 H269334 10.455 6.380 7.042 -1.1174 0.8117 -2.5598 + 4648TIP3 OH269335 5.636 11.689 15.778 0.5056 0.0548 0.1115 + 4648TIP3 H169336 5.672 11.605 15.807 -0.8297 -1.2356 -1.7249 + 4648TIP3 H269337 5.551 11.695 15.821 0.7793 0.7323 0.5924 + 4649TIP3 OH269338 8.789 9.336 15.417 0.1037 -0.5339 -0.5629 + 4649TIP3 H169339 8.751 9.404 15.473 -0.4906 -0.3191 -1.2017 + 4649TIP3 H269340 8.842 9.385 15.353 2.4424 -0.8908 0.9771 + 4650TIP3 OH269341 1.258 4.472 12.069 0.4621 0.4203 0.0550 + 4650TIP3 H169342 1.339 4.484 12.119 -0.1178 0.8272 0.9362 + 4650TIP3 H269343 1.286 4.465 11.978 1.8105 -2.8193 0.5650 + 4651TIP3 OH269344 6.023 2.359 9.715 0.0912 0.0706 0.1941 + 4651TIP3 H169345 6.000 2.373 9.623 0.0291 0.5927 0.2857 + 4651TIP3 H269346 5.941 2.374 9.763 0.7860 3.1156 0.6376 + 4652TIP3 OH269347 8.550 10.647 16.083 0.0200 -0.7831 0.0978 + 4652TIP3 H169348 8.530 10.618 16.172 2.2846 -1.5705 0.4228 + 4652TIP3 H269349 8.645 10.659 16.083 0.0747 -0.8542 -2.2289 + 4653TIP3 OH269350 2.369 1.051 14.726 -0.2132 0.3925 -0.6724 + 4653TIP3 H169351 2.322 1.107 14.664 1.1814 0.8758 -1.3540 + 4653TIP3 H269352 2.413 1.112 14.785 0.3915 -0.0067 -0.7011 + 4654TIP3 OH269353 0.037 7.461 7.924 -0.3057 0.2600 -0.2072 + 4654TIP3 H169354 -0.003 7.524 7.983 1.1676 1.6763 -0.6484 + 4654TIP3 H269355 -0.031 7.442 7.860 -1.3667 -0.0218 0.9714 + 4655TIP3 OH269356 9.936 1.315 9.016 0.3870 -0.6988 0.1458 + 4655TIP3 H169357 9.956 1.247 9.081 -0.2542 0.2661 1.3877 + 4655TIP3 H269358 10.018 1.364 9.007 -0.0312 0.3237 1.6613 + 4656TIP3 OH269359 8.398 6.980 11.177 -0.1973 0.1236 -0.1951 + 4656TIP3 H169360 8.343 7.038 11.230 -1.0517 1.4449 -2.3985 + 4656TIP3 H269361 8.382 7.007 11.087 0.7538 -2.4101 -1.2213 + 4657TIP3 OH269362 6.183 9.240 13.162 -0.6681 0.2915 -0.2586 + 4657TIP3 H169363 6.231 9.303 13.216 -0.6964 -1.4149 1.9180 + 4657TIP3 H269364 6.174 9.283 13.077 2.0588 1.8870 0.1439 + 4658TIP3 OH269365 3.605 5.248 10.379 0.0612 -0.3636 0.3888 + 4658TIP3 H169366 3.595 5.179 10.445 1.2959 1.1390 2.2624 + 4658TIP3 H269367 3.525 5.299 10.385 0.1233 -0.2957 0.6592 + 4659TIP3 OH269368 8.748 11.110 11.547 0.0139 0.5064 0.5951 + 4659TIP3 H169369 8.746 11.053 11.470 -0.7396 0.6282 0.5150 + 4659TIP3 H269370 8.780 11.194 11.513 -0.1324 0.5051 0.4541 + 4660TIP3 OH269371 8.701 5.753 13.996 -0.1688 -0.1196 0.0388 + 4660TIP3 H169372 8.627 5.813 14.003 -0.5131 -0.5860 0.5000 + 4660TIP3 H269373 8.662 5.666 14.002 0.2714 -0.4155 -1.0477 + 4661TIP3 OH269374 2.650 7.876 13.867 -0.4474 0.2104 -0.1386 + 4661TIP3 H169375 2.745 7.879 13.861 -0.3438 0.0460 1.1094 + 4661TIP3 H269376 2.619 7.905 13.782 0.7252 -1.2574 -1.1064 + 4662TIP3 OH269377 8.445 5.205 13.516 0.0760 -0.4273 0.6439 + 4662TIP3 H169378 8.407 5.284 13.553 2.1985 1.1472 -0.2887 + 4662TIP3 H269379 8.414 5.134 13.572 -2.0359 1.0202 1.4039 + 4663TIP3 OH269380 6.072 4.844 11.912 0.4081 0.0155 -0.0183 + 4663TIP3 H169381 6.015 4.905 11.865 0.4043 1.0649 1.2714 + 4663TIP3 H269382 6.046 4.758 11.882 -1.5982 0.4912 0.2345 + 4664TIP3 OH269383 8.798 1.401 13.763 -0.9883 -0.0471 0.0528 + 4664TIP3 H169384 8.864 1.338 13.734 -0.7515 0.7025 -1.1095 + 4664TIP3 H269385 8.813 1.409 13.857 1.1416 0.7048 -0.2924 + 4665TIP3 OH269386 7.677 6.692 14.299 0.2288 0.1184 -0.1955 + 4665TIP3 H169387 7.703 6.784 14.296 0.9240 -0.0883 -0.7537 + 4665TIP3 H269388 7.596 6.689 14.248 0.1272 0.4340 -0.0625 + 4666TIP3 OH269389 9.122 0.918 11.996 0.2511 0.3510 0.1554 + 4666TIP3 H169390 9.141 1.011 12.007 -1.2363 0.5405 1.5575 + 4666TIP3 H269391 9.085 0.891 12.081 0.3623 -1.4424 -0.3206 + 4667TIP3 OH269392 0.358 8.228 12.705 -0.5027 0.0189 0.6428 + 4667TIP3 H169393 0.295 8.173 12.752 -0.7805 0.3883 0.7071 + 4667TIP3 H269394 0.411 8.167 12.655 -0.9731 -0.2913 0.5169 + 4668TIP3 OH269395 3.327 9.278 13.298 -0.0506 -0.2081 -0.1160 + 4668TIP3 H169396 3.341 9.368 13.327 0.4529 -0.2588 -0.1978 + 4668TIP3 H269397 3.388 9.266 13.226 0.5135 -0.8945 0.4606 + 4669TIP3 OH269398 10.923 0.933 9.476 0.0703 -0.1048 -0.0668 + 4669TIP3 H169399 10.867 0.886 9.537 0.5975 1.2347 1.5327 + 4669TIP3 H269400 11.011 0.899 9.493 -0.0401 -1.4209 -1.8071 + 4670TIP3 OH269401 4.905 10.883 12.340 -0.1345 -0.3854 0.1776 + 4670TIP3 H169402 4.945 10.859 12.256 0.2964 -0.4680 0.4031 + 4670TIP3 H269403 4.871 10.801 12.375 -2.8711 0.0476 -1.2081 + 4671TIP3 OH269404 9.240 2.834 12.183 0.3078 -0.7522 0.3746 + 4671TIP3 H169405 9.243 2.804 12.274 1.2158 -0.9121 0.3001 + 4671TIP3 H269406 9.240 2.753 12.131 0.5865 -0.6551 0.2208 + 4672TIP3 OH269407 0.805 4.818 11.468 0.1057 0.1598 -0.1051 + 4672TIP3 H169408 0.780 4.729 11.441 -1.4437 -0.3870 2.7371 + 4672TIP3 H269409 0.868 4.804 11.538 0.4371 1.3518 -0.1567 + 4673TIP3 OH269410 0.951 2.927 11.061 -0.8112 -0.0995 -0.1536 + 4673TIP3 H169411 1.015 2.861 11.034 -1.0878 0.1244 -1.4076 + 4673TIP3 H269412 0.972 2.944 11.153 1.7233 0.8588 -0.8309 + 4674TIP3 OH269413 7.484 11.331 7.570 -0.0654 0.2584 0.2281 + 4674TIP3 H169414 7.500 11.240 7.596 -1.5365 -1.0507 -2.8775 + 4674TIP3 H269415 7.399 11.353 7.607 0.8350 0.8957 2.0265 + 4675TIP3 OH269416 4.907 4.633 11.519 -0.0935 -0.0400 -0.0182 + 4675TIP3 H169417 4.974 4.689 11.479 -0.2740 1.0276 1.1380 + 4675TIP3 H269418 4.935 4.623 11.610 -2.2670 1.7220 0.9248 + 4676TIP3 OH269419 0.202 0.540 14.255 0.1956 0.1711 -0.1525 + 4676TIP3 H169420 0.127 0.544 14.314 0.3201 -1.6932 0.1943 + 4676TIP3 H269421 0.268 0.490 14.303 0.6679 -0.5318 -1.4912 + 4677TIP3 OH269422 1.223 6.880 9.929 -0.5949 -0.4156 -0.0325 + 4677TIP3 H169423 1.133 6.881 9.897 -0.6181 0.7621 0.0340 + 4677TIP3 H269424 1.269 6.821 9.869 -1.0700 0.2079 -1.0416 + 4678TIP3 OH269425 11.598 4.359 13.762 -0.2725 0.3165 -0.3116 + 4678TIP3 H169426 11.601 4.412 13.683 -1.9159 1.8628 0.5904 + 4678TIP3 H269427 11.584 4.422 13.833 -0.1945 -1.1351 1.0562 + 4679TIP3 OH269428 8.866 5.956 9.667 0.0887 -0.0054 0.6307 + 4679TIP3 H169429 8.851 5.933 9.759 -1.4021 -0.4456 0.3024 + 4679TIP3 H269430 8.928 5.889 9.636 1.4922 0.7964 1.5641 + 4680TIP3 OH269431 1.609 2.510 7.529 -0.5594 0.2122 -0.0257 + 4680TIP3 H169432 1.693 2.514 7.483 -1.2262 -1.9964 -1.5656 + 4680TIP3 H269433 1.564 2.590 7.502 0.2080 0.3770 -0.8859 + 4681TIP3 OH269434 2.409 0.051 10.317 0.7755 0.8271 0.4153 + 4681TIP3 H169435 2.424 -0.043 10.311 -1.8337 0.2944 1.1564 + 4681TIP3 H269436 2.389 0.078 10.227 1.9084 0.7711 0.1365 + 4682TIP3 OH269437 3.873 7.729 15.037 0.0694 0.3228 0.2848 + 4682TIP3 H169438 3.905 7.765 14.954 -0.5686 0.1015 -0.0666 + 4682TIP3 H269439 3.789 7.773 15.051 -0.6076 -0.8089 -0.0278 + 4683TIP3 OH269440 3.653 5.883 11.093 -0.4647 -0.6503 0.1203 + 4683TIP3 H169441 3.735 5.888 11.142 0.3484 2.7194 -1.2955 + 4683TIP3 H269442 3.676 5.836 11.013 0.5656 1.5287 -0.9347 + 4684TIP3 OH269443 9.798 1.384 7.755 -0.1086 -0.4336 -0.0760 + 4684TIP3 H169444 9.723 1.438 7.731 -0.4405 -1.9117 -2.8132 + 4684TIP3 H269445 9.780 1.299 7.717 2.6529 -1.0517 -0.2715 + 4685TIP3 OH269446 2.441 8.919 12.283 -0.0304 0.4302 -0.4674 + 4685TIP3 H169447 2.368 8.965 12.325 -0.3472 -0.6880 0.2266 + 4685TIP3 H269448 2.499 8.895 12.356 2.1009 3.0110 -1.1323 + 4686TIP3 OH269449 0.441 4.620 10.434 0.5878 0.3241 -0.2048 + 4686TIP3 H169450 0.453 4.564 10.510 2.3529 2.7958 1.5148 + 4686TIP3 H269451 0.349 4.645 10.436 0.6582 0.5508 1.3257 + 4687TIP3 OH269452 4.532 6.379 11.945 0.6539 0.3400 0.3337 + 4687TIP3 H169453 4.593 6.429 11.890 0.8527 -0.3895 -0.1210 + 4687TIP3 H269454 4.526 6.430 12.026 0.6699 1.2297 -0.2048 + 4688TIP3 OH269455 1.968 2.274 11.343 -0.5107 -0.0482 0.2174 + 4688TIP3 H169456 1.999 2.189 11.374 -0.5399 0.1006 0.6739 + 4688TIP3 H269457 1.973 2.330 11.421 -1.0780 0.2063 0.0736 + 4689TIP3 OH269458 1.327 2.354 12.853 0.1900 0.3288 -0.3515 + 4689TIP3 H169459 1.381 2.303 12.793 0.1317 -0.3023 0.1209 + 4689TIP3 H269460 1.281 2.417 12.797 0.2722 -0.1319 -0.9453 + 4690TIP3 OH269461 5.521 10.448 12.979 -0.4077 -0.0843 0.3595 + 4690TIP3 H169462 5.590 10.513 12.995 -1.1534 1.3054 -1.7224 + 4690TIP3 H269463 5.567 10.364 12.981 1.2561 0.7550 -0.4272 + 4691TIP3 OH269464 11.382 6.387 15.622 0.6571 -1.0317 0.1808 + 4691TIP3 H169465 11.411 6.475 15.645 -0.6214 -0.8462 1.2194 + 4691TIP3 H269466 11.408 6.332 15.696 -1.0443 -0.9573 0.8913 + 4692TIP3 OH269467 3.904 9.646 13.279 0.0708 0.4710 -0.9872 + 4692TIP3 H169468 3.983 9.638 13.226 0.2551 -1.2003 -0.5278 + 4692TIP3 H269469 3.843 9.584 13.241 -1.0966 1.8251 -1.4028 + 4693TIP3 OH269470 9.451 0.620 16.128 -0.5912 0.3102 -0.0371 + 4693TIP3 H169471 9.526 0.644 16.074 -1.3509 -0.2428 -1.3711 + 4693TIP3 H269472 9.479 0.540 16.173 -0.2846 0.2667 -0.2969 + 4694TIP3 OH269473 2.510 6.611 11.516 -0.1021 -0.0389 0.3767 + 4694TIP3 H169474 2.531 6.591 11.607 0.1220 0.3517 0.4175 + 4694TIP3 H269475 2.591 6.649 11.481 0.1089 -1.0258 -0.2483 + 4695TIP3 OH269476 10.781 0.769 12.196 0.4826 0.1834 -0.9868 + 4695TIP3 H169477 10.847 0.822 12.152 1.0260 0.3313 -0.0109 + 4695TIP3 H269478 10.831 0.713 12.256 0.2409 -3.2248 -3.6176 + 4696TIP3 OH269479 10.113 2.150 9.668 -0.6710 0.1030 -0.1580 + 4696TIP3 H169480 10.051 2.214 9.634 -1.6452 0.3848 1.9798 + 4696TIP3 H269481 10.115 2.166 9.763 -0.6909 -2.7911 0.4193 + 4697TIP3 OH269482 1.164 1.202 13.408 -0.2766 -0.2577 -1.0850 + 4697TIP3 H169483 1.172 1.128 13.468 0.4996 -0.0687 -0.9466 + 4697TIP3 H269484 1.177 1.164 13.321 -0.5549 -0.3886 -1.0723 + 4698TIP3 OH269485 2.598 1.251 11.478 -0.2998 -0.5001 -0.2782 + 4698TIP3 H169486 2.687 1.234 11.450 -0.2818 1.7982 -1.8833 + 4698TIP3 H269487 2.546 1.251 11.398 -1.4925 -0.3442 0.4545 + 4699TIP3 OH269488 5.171 8.160 8.702 -0.3166 -0.2821 0.5071 + 4699TIP3 H169489 5.259 8.124 8.689 -0.9575 -1.0878 -2.3293 + 4699TIP3 H269490 5.185 8.253 8.721 1.1265 -0.2700 -0.4890 + 4700TIP3 OH269491 11.338 9.016 16.019 0.1042 -0.0718 0.2057 + 4700TIP3 H169492 11.393 8.980 16.088 1.0315 1.7937 0.5139 + 4700TIP3 H269493 11.390 9.007 15.940 0.2195 0.3085 0.2354 + 4701TIP3 OH269494 7.167 6.215 15.389 0.5010 0.0490 -0.3635 + 4701TIP3 H169495 7.250 6.228 15.435 -0.3140 -2.5162 2.0982 + 4701TIP3 H269496 7.140 6.127 15.412 -2.9674 0.7835 -1.0386 + 4702TIP3 OH269497 0.876 5.451 10.144 -0.1896 0.6402 0.2842 + 4702TIP3 H169498 0.789 5.480 10.170 -0.4380 1.6972 -1.5067 + 4702TIP3 H269499 0.892 5.496 10.061 1.5809 -0.4513 -0.0226 + 4703TIP3 OH269500 4.589 7.170 9.729 -0.2293 -0.0558 -0.0728 + 4703TIP3 H169501 4.587 7.233 9.657 2.9972 1.0664 0.6639 + 4703TIP3 H269502 4.624 7.090 9.690 1.6983 0.6093 0.2154 + 4704TIP3 OH269503 2.277 2.089 10.920 0.1060 -0.2098 -0.5816 + 4704TIP3 H169504 2.316 2.029 10.857 1.4359 0.4476 -0.4324 + 4704TIP3 H269505 2.253 2.166 10.869 1.7145 0.5597 -0.2478 + 4705TIP3 OH269506 9.346 10.172 9.628 -0.4267 0.1704 -0.1504 + 4705TIP3 H169507 9.261 10.187 9.587 0.1344 0.2144 -1.3258 + 4705TIP3 H269508 9.402 10.242 9.595 0.6531 -1.1025 -1.1444 + 4706TIP3 OH269509 3.625 5.819 11.733 -0.7070 -0.2587 0.3900 + 4706TIP3 H169510 3.560 5.872 11.687 -3.0058 -2.7118 0.5615 + 4706TIP3 H269511 3.623 5.852 11.823 -1.7174 -0.2527 0.3792 + 4707TIP3 OH269512 8.151 4.455 13.663 0.0483 0.2840 0.0116 + 4707TIP3 H169513 8.180 4.520 13.727 -2.7628 0.8172 0.8876 + 4707TIP3 H269514 8.166 4.497 13.578 2.0416 0.3436 0.3266 + 4708TIP3 OH269515 2.193 1.763 9.254 -0.3515 0.4405 -0.1198 + 4708TIP3 H169516 2.270 1.738 9.203 0.2490 -1.8471 1.7206 + 4708TIP3 H269517 2.229 1.804 9.333 -1.1240 1.0136 -0.0524 + 4709TIP3 OH269518 7.681 11.657 8.922 -0.3342 -0.3008 -0.3121 + 4709TIP3 H169519 7.656 11.742 8.886 1.1106 0.2438 -0.0875 + 4709TIP3 H269520 7.600 11.623 8.961 -1.1733 0.4900 -1.3028 + 4710TIP3 OH269521 10.547 5.255 14.822 0.0216 0.0794 0.1614 + 4710TIP3 H169522 10.614 5.276 14.757 0.3671 2.7861 1.2853 + 4710TIP3 H269523 10.591 5.195 14.882 -0.1209 -1.9899 -1.6767 + 4711TIP3 OH269524 3.737 10.247 11.459 -0.3583 0.0914 0.1254 + 4711TIP3 H169525 3.807 10.194 11.498 0.0575 1.1013 0.7832 + 4711TIP3 H269526 3.657 10.214 11.500 -0.0983 0.0285 0.5938 + 4712TIP3 OH269527 10.600 1.441 8.244 0.1391 -0.3404 0.4846 + 4712TIP3 H169528 10.557 1.409 8.324 -0.0959 -1.5980 -0.1210 + 4712TIP3 H269529 10.684 1.475 8.274 0.4298 -1.5999 1.1685 + 4713TIP3 OH269530 1.014 11.167 12.193 -0.1967 -0.5670 0.3529 + 4713TIP3 H169531 0.932 11.212 12.175 -0.9143 -1.9978 -0.1094 + 4713TIP3 H269532 1.074 11.198 12.126 -0.9803 -1.0243 -0.5962 + 4714TIP3 OH269533 11.150 7.547 12.638 -0.2808 -0.0122 -0.0895 + 4714TIP3 H169534 11.187 7.635 12.646 0.3202 -0.3335 0.8115 + 4714TIP3 H269535 11.103 7.549 12.554 0.5233 0.8670 -0.5460 + 4715TIP3 OH269536 10.657 5.074 7.139 0.4601 0.2467 0.7049 + 4715TIP3 H169537 10.680 5.152 7.190 -0.4212 1.2963 -0.4393 + 4715TIP3 H269538 10.571 5.093 7.102 -0.4424 -1.8817 1.5240 + 4716TIP3 OH269539 11.256 2.151 9.982 0.4037 -0.2614 -0.6109 + 4716TIP3 H169540 11.342 2.115 9.962 0.5390 -1.4596 1.7341 + 4716TIP3 H269541 11.225 2.099 10.056 -3.2762 -1.2392 -2.5943 + 4717TIP3 OH269542 7.187 9.028 14.413 0.5954 0.1422 -0.0666 + 4717TIP3 H169543 7.197 9.023 14.508 -1.4752 -2.5054 0.1334 + 4717TIP3 H269544 7.263 8.980 14.379 -0.3551 -1.8551 0.4727 + 4718TIP3 OH269545 10.034 6.525 13.411 -0.0158 -0.4426 -0.1673 + 4718TIP3 H169546 9.974 6.600 13.414 -1.0137 -1.2595 1.0673 + 4718TIP3 H269547 10.070 6.519 13.499 1.2136 -0.5200 -0.6592 + 4719TIP3 OH269548 7.945 4.626 8.882 0.3230 -0.2126 0.3987 + 4719TIP3 H169549 7.980 4.537 8.878 -0.1980 -0.3903 -0.6254 + 4719TIP3 H269550 8.018 4.682 8.854 0.7769 -0.2602 1.4352 + 4720TIP3 OH269551 0.064 0.677 11.901 -0.1461 0.2173 -0.0414 + 4720TIP3 H169552 -0.013 0.628 11.931 -0.3217 1.3563 1.4772 + 4720TIP3 H269553 0.082 0.642 11.814 -2.2168 -0.2820 -0.3243 + 4721TIP3 OH269554 2.739 10.213 11.288 0.0579 -0.1514 0.3341 + 4721TIP3 H169555 2.759 10.138 11.344 -1.2949 -0.2592 0.7157 + 4721TIP3 H269556 2.796 10.283 11.320 0.8212 -0.8075 0.4392 + 4722TIP3 OH269557 0.630 8.424 8.790 0.2043 0.2967 -1.3825 + 4722TIP3 H169558 0.698 8.490 8.781 -0.0027 0.7603 0.1650 + 4722TIP3 H269559 0.676 8.346 8.822 -0.0145 0.6907 -0.0794 + 4723TIP3 OH269560 6.795 7.321 14.351 0.0958 0.3150 1.0087 + 4723TIP3 H169561 6.752 7.238 14.375 -0.5101 0.3839 0.2173 + 4723TIP3 H269562 6.887 7.308 14.374 0.5452 -1.5722 -1.4283 + 4724TIP3 OH269563 9.823 7.040 13.124 0.2813 0.8844 -0.3244 + 4724TIP3 H169564 9.783 7.044 13.038 -1.1808 -2.2426 0.0640 + 4724TIP3 H269565 9.750 7.024 13.184 1.6751 -2.8170 0.6903 + 4725TIP3 OH269566 5.587 1.841 14.456 0.2001 0.2626 0.4319 + 4725TIP3 H169567 5.658 1.826 14.393 -0.3281 2.4135 -0.7786 + 4725TIP3 H269568 5.616 1.798 14.536 2.9286 1.0959 -0.0130 + 4726TIP3 OH269569 6.490 1.640 15.433 -0.2676 -0.0809 0.2522 + 4726TIP3 H169570 6.466 1.558 15.390 -0.2671 -0.0089 0.1168 + 4726TIP3 H269571 6.434 1.706 15.394 -1.5150 -0.2955 1.5981 + 4727TIP3 OH269572 8.045 5.057 8.433 -0.1883 -0.0309 0.5058 + 4727TIP3 H169573 8.007 5.036 8.347 0.2444 0.7417 0.1102 + 4727TIP3 H269574 8.063 5.151 8.428 0.1850 -0.0581 1.3108 + 4728TIP3 OH269575 7.101 7.044 14.639 0.3880 -0.4088 -1.0176 + 4728TIP3 H169576 7.111 7.127 14.687 -0.4706 -1.9024 2.0056 + 4728TIP3 H269577 7.191 7.013 14.627 0.6687 -0.9281 1.6472 + 4729TIP3 OH269578 6.984 4.005 11.242 0.4059 -0.0490 -0.6668 + 4729TIP3 H169579 6.917 3.985 11.307 0.3009 -1.5545 -1.2185 + 4729TIP3 H269580 7.021 4.089 11.272 1.6796 -1.5443 2.4158 + 4730TIP3 OH269581 6.417 0.469 13.377 0.6535 0.3341 -0.4521 + 4730TIP3 H169582 6.403 0.558 13.346 -3.3141 0.5123 1.2569 + 4730TIP3 H269583 6.471 0.478 13.455 1.0124 1.1053 -0.7818 + 4731TIP3 OH269584 11.116 10.084 9.314 0.5312 0.0235 0.4103 + 4731TIP3 H169585 11.147 10.080 9.404 1.2058 0.2623 0.1893 + 4731TIP3 H269586 11.166 10.016 9.268 0.9557 0.6118 -0.0107 + 4732TIP3 OH269587 0.523 8.692 11.501 -0.5525 0.0274 -0.0531 + 4732TIP3 H169588 0.471 8.643 11.564 0.3414 -0.1097 0.6041 + 4732TIP3 H269589 0.462 8.753 11.461 -1.5024 -1.0685 -0.2942 + 4733TIP3 OH269590 10.262 5.468 8.708 -0.5880 -0.9940 -0.2045 + 4733TIP3 H169591 10.305 5.394 8.665 0.1032 -1.5628 1.3749 + 4733TIP3 H269592 10.174 5.437 8.729 -0.7859 -0.8555 -0.8036 + 4734TIP3 OH269593 5.974 10.727 15.418 0.3421 0.2326 0.6238 + 4734TIP3 H169594 6.066 10.730 15.391 0.4113 2.2952 0.8989 + 4734TIP3 H269595 5.976 10.748 15.511 -0.3900 0.1275 0.6664 + 4735TIP3 OH269596 6.582 7.348 9.493 -0.2388 0.4609 -0.1996 + 4735TIP3 H169597 6.600 7.360 9.587 2.2808 1.1721 -0.7011 + 4735TIP3 H269598 6.496 7.387 9.480 -0.9037 -0.1682 1.9048 + 4736TIP3 OH269599 3.754 10.766 13.360 0.2958 0.2392 0.2685 + 4736TIP3 H169600 3.805 10.843 13.385 1.2906 -1.1214 2.9407 + 4736TIP3 H269601 3.808 10.722 13.294 0.6742 0.8034 0.1926 + 4737TIP3 OH269602 3.374 7.271 13.319 0.4775 0.7569 0.2617 + 4737TIP3 H169603 3.432 7.250 13.393 1.0809 -0.3305 -0.4891 + 4737TIP3 H269604 3.383 7.196 13.260 -1.9322 0.4068 0.2340 + 4738TIP3 OH269605 4.033 7.687 15.586 -0.0011 -0.4678 -0.0425 + 4738TIP3 H169606 4.077 7.651 15.664 -0.1077 -1.4504 -0.4299 + 4738TIP3 H269607 4.044 7.782 15.595 0.9661 -0.6206 0.5990 + 4739TIP3 OH269608 8.501 7.767 13.914 -0.5038 0.0037 -0.4495 + 4739TIP3 H169609 8.454 7.721 13.983 -2.4228 1.3738 -0.7374 + 4739TIP3 H269610 8.584 7.721 13.905 -0.8235 -1.0925 1.7400 + 4740TIP3 OH269611 3.821 5.318 13.103 -0.6501 -0.1860 0.0694 + 4740TIP3 H169612 3.808 5.357 13.017 -0.4058 0.6203 0.3886 + 4740TIP3 H269613 3.804 5.389 13.164 0.2237 -0.4672 0.6617 + 4741TIP3 OH269614 7.420 6.481 9.535 0.4959 0.2161 -0.2407 + 4741TIP3 H169615 7.503 6.455 9.495 1.1837 -0.2580 1.3936 + 4741TIP3 H269616 7.422 6.576 9.535 1.3937 0.2105 0.4334 + 4742TIP3 OH269617 11.171 0.314 15.926 0.7436 -0.4958 0.1090 + 4742TIP3 H169618 11.217 0.283 15.848 0.0732 1.3172 -1.0738 + 4742TIP3 H269619 11.173 0.239 15.986 1.3201 -1.9413 -1.6104 + 4743TIP3 OH269620 7.449 11.396 9.727 0.2219 0.1419 -0.7773 + 4743TIP3 H169621 7.423 11.398 9.819 -0.7847 -1.5248 -0.9826 + 4743TIP3 H269622 7.522 11.458 9.721 0.7378 -0.2089 1.2722 + 4744TIP3 OH269623 10.566 4.831 13.162 -0.2561 0.7151 -0.4594 + 4744TIP3 H169624 10.658 4.837 13.188 -0.3609 0.7923 -0.1036 + 4744TIP3 H269625 10.542 4.920 13.137 0.2729 0.3821 -2.3150 + 4745TIP3 OH269626 0.304 3.887 15.557 0.1705 0.3511 0.1123 + 4745TIP3 H169627 0.358 3.966 15.550 -0.9766 1.3010 1.4257 + 4745TIP3 H269628 0.219 3.914 15.522 -0.1192 -0.4383 0.1936 + 4746TIP3 OH269629 9.126 1.854 10.956 0.1609 -0.5108 -0.5231 + 4746TIP3 H169630 9.185 1.801 10.902 0.3644 -0.0132 -0.7967 + 4746TIP3 H269631 9.162 1.849 11.044 1.3374 0.7733 -0.8928 + 4747TIP3 OH269632 10.373 0.848 10.137 0.3473 -0.1696 -0.0806 + 4747TIP3 H169633 10.315 0.841 10.060 0.1203 0.7453 0.0044 + 4747TIP3 H269634 10.431 0.772 10.129 1.2736 0.6675 -1.9420 + 4748TIP3 OH269635 0.587 7.855 8.190 -0.0322 -0.4216 0.1080 + 4748TIP3 H169636 0.629 7.773 8.217 -0.6067 -1.0257 -0.7864 + 4748TIP3 H269637 0.606 7.861 8.096 -1.4972 -0.4525 -0.2099 + 4749TIP3 OH269638 2.923 1.020 11.798 -0.1212 0.2223 0.0775 + 4749TIP3 H169639 2.889 1.108 11.815 -0.1976 0.3398 -0.6534 + 4749TIP3 H269640 2.850 0.974 11.757 0.7259 0.6347 -1.9855 + 4750TIP3 OH269641 1.110 2.836 8.518 0.3724 -0.3943 -0.2622 + 4750TIP3 H169642 1.081 2.918 8.479 -0.6417 -1.8193 -2.7707 + 4750TIP3 H269643 1.205 2.835 8.505 0.2416 -0.1201 -1.3072 + 4751TIP3 OH269644 1.871 2.418 9.446 -0.2304 0.1762 0.2043 + 4751TIP3 H169645 1.967 2.418 9.453 0.2880 -1.0706 -3.8925 + 4751TIP3 H269646 1.843 2.345 9.501 1.3803 -0.5237 0.1780 + 4752TIP3 OH269647 0.901 2.995 7.659 0.2773 0.0637 -0.1916 + 4752TIP3 H169648 0.927 2.903 7.660 0.0801 -0.0135 -1.0613 + 4752TIP3 H269649 0.983 3.044 7.664 0.3971 -0.1634 0.0382 + 4753TIP3 OH269650 8.059 3.005 11.877 -0.0282 0.5311 -0.5474 + 4753TIP3 H169651 7.991 3.024 11.941 -0.4032 -0.5936 -0.5893 + 4753TIP3 H269652 8.039 3.061 11.802 -0.1861 1.0926 -0.0893 + 4754TIP3 OH269653 7.544 4.584 15.067 0.1507 0.2883 0.1972 + 4754TIP3 H169654 7.547 4.518 14.997 0.7288 0.4761 0.0366 + 4754TIP3 H269655 7.629 4.576 15.110 0.5684 1.5074 -0.3674 + 4755TIP3 OH269656 5.023 8.606 11.934 -0.0484 0.7499 -0.4707 + 4755TIP3 H169657 4.929 8.621 11.921 -0.1329 -0.5155 -1.4308 + 4755TIP3 H269658 5.043 8.653 12.015 -1.9712 -0.7123 0.9583 + 4756TIP3 OH269659 9.083 10.442 12.663 -1.0730 0.0892 0.2765 + 4756TIP3 H169660 9.068 10.385 12.588 -0.7305 0.8259 -0.3696 + 4756TIP3 H269661 9.112 10.383 12.733 0.0202 -0.4515 -0.5922 + 4757TIP3 OH269662 2.516 1.011 12.153 -0.0250 0.6245 -0.6214 + 4757TIP3 H169663 2.473 1.081 12.202 0.0495 0.8665 -0.9001 + 4757TIP3 H269664 2.593 1.052 12.115 -0.4574 0.6197 -1.5208 + 4758TIP3 OH269665 10.829 0.133 13.321 0.1543 -0.5598 -0.1295 + 4758TIP3 H169666 10.881 0.194 13.373 1.3608 -1.2493 -0.4887 + 4758TIP3 H269667 10.747 0.125 13.369 1.1652 -1.0451 1.6062 + 4759TIP3 OH269668 6.863 0.213 9.125 0.1845 -0.4150 0.6846 + 4759TIP3 H169669 6.952 0.250 9.119 1.4831 -3.0772 1.7945 + 4759TIP3 H269670 6.877 0.120 9.140 -2.8643 -1.0576 0.1849 + 4760TIP3 OH269671 4.348 5.861 11.708 0.0901 0.0944 0.0190 + 4760TIP3 H169672 4.337 5.838 11.800 -0.2547 1.9963 0.4972 + 4760TIP3 H269673 4.440 5.882 11.699 0.0247 0.3901 0.0464 + 4761TIP3 OH269674 2.103 10.262 10.458 -0.0815 -0.4630 -0.1716 + 4761TIP3 H169675 2.091 10.288 10.549 1.2951 -1.1403 0.2298 + 4761TIP3 H269676 2.114 10.345 10.411 2.8452 -0.1323 0.8741 + 4762TIP3 OH269677 6.732 4.450 9.996 -0.6972 0.0934 0.0443 + 4762TIP3 H169678 6.677 4.526 10.015 -3.8915 -1.6988 -1.2099 + 4762TIP3 H269679 6.698 4.381 10.053 1.7860 -0.6337 0.7903 + 4763TIP3 OH269680 9.461 1.803 12.480 -0.1603 -0.1830 -0.0034 + 4763TIP3 H169681 9.463 1.895 12.506 -1.2902 -0.0279 -0.4323 + 4763TIP3 H269682 9.476 1.804 12.386 1.9149 -0.6096 0.2721 + 4764TIP3 OH269683 4.343 7.330 15.202 0.4987 -0.7908 -0.4914 + 4764TIP3 H169684 4.422 7.276 15.194 1.6584 0.6284 0.7448 + 4764TIP3 H269685 4.345 7.363 15.291 -1.0348 0.0018 -0.7165 + 4765TIP3 OH269686 6.793 7.242 12.789 -0.1271 0.9220 -0.0214 + 4765TIP3 H169687 6.812 7.223 12.697 -3.0875 1.7812 -0.8965 + 4765TIP3 H269688 6.702 7.272 12.790 -0.3455 0.5516 3.2598 + 4766TIP3 OH269689 4.283 10.407 8.284 0.1400 0.3269 -0.2520 + 4766TIP3 H169690 4.235 10.429 8.205 0.6037 0.2062 -0.5690 + 4766TIP3 H269691 4.344 10.338 8.257 0.1562 0.1375 0.2560 + 4767TIP3 OH269692 7.073 1.093 11.231 0.1699 -0.0838 -0.3425 + 4767TIP3 H169693 7.094 1.132 11.146 3.3929 -0.5953 0.0938 + 4767TIP3 H269694 7.101 1.158 11.295 -0.9224 -0.2943 0.3848 + 4768TIP3 OH269695 9.103 1.263 8.182 -0.2276 -0.3235 0.1051 + 4768TIP3 H169696 9.145 1.178 8.191 0.7225 0.1806 0.6251 + 4768TIP3 H269697 9.175 1.326 8.188 -0.9763 0.5365 0.2973 + 4769TIP3 OH269698 6.622 5.457 0.809 0.0548 -0.0645 0.0488 + 4769TIP3 H169699 6.529 5.453 0.834 0.0116 -1.6054 -0.2358 + 4769TIP3 H269700 6.656 5.533 0.855 -1.2769 0.3168 0.4478 + 4770TIP3 OH269701 11.337 4.166 11.110 0.3171 0.5028 0.0891 + 4770TIP3 H169702 11.300 4.154 11.022 -0.0719 0.5899 0.2401 + 4770TIP3 H269703 11.300 4.094 11.161 -1.8718 2.1291 0.9496 + 4771TIP3 OH269704 2.714 5.094 9.194 -0.0953 -0.6061 -0.6828 + 4771TIP3 H169705 2.639 5.115 9.138 0.2311 2.6952 -0.1103 + 4771TIP3 H269706 2.683 5.110 9.283 1.0708 0.2736 -0.4076 + 4772TIP3 OH269707 9.659 8.684 13.902 0.0599 0.4968 0.2371 + 4772TIP3 H169708 9.572 8.705 13.869 0.0192 1.0633 0.7047 + 4772TIP3 H269709 9.706 8.653 13.825 -0.1084 1.5881 -0.3263 + 4773TIP3 OH269710 11.526 7.116 14.453 0.1460 0.3802 0.5269 + 4773TIP3 H169711 11.544 7.114 14.359 -0.1930 3.5248 0.2933 + 4773TIP3 H269712 11.486 7.031 14.471 -0.7409 0.0565 -2.3937 + 4774TIP3 OH269713 7.135 9.059 14.761 -0.2265 -0.2861 -0.3584 + 4774TIP3 H169714 7.205 9.120 14.784 0.0890 0.1039 -2.1983 + 4774TIP3 H269715 7.077 9.059 14.838 0.9027 0.6660 0.5328 + 4775TIP3 OH269716 2.481 9.203 13.092 0.3018 0.3786 -0.5792 + 4775TIP3 H169717 2.536 9.197 13.014 2.2910 1.9430 0.6046 + 4775TIP3 H269718 2.536 9.171 13.163 -1.1512 -0.1766 0.3501 + 4776TIP3 OH269719 0.200 6.267 13.866 0.2514 -0.1807 0.2247 + 4776TIP3 H169720 0.232 6.180 13.890 1.5946 0.2761 0.2152 + 4776TIP3 H269721 0.276 6.310 13.826 -0.6519 0.6722 -0.6581 + 4777TIP3 OH269722 8.402 0.985 9.852 -0.1487 -0.6360 -0.0642 + 4777TIP3 H169723 8.464 0.970 9.923 -0.1928 -1.8223 -0.2642 + 4777TIP3 H269724 8.427 0.922 9.784 -0.3421 0.2234 -0.9552 + 4778TIP3 OH269725 8.467 1.717 9.588 -0.2851 0.2342 -0.1994 + 4778TIP3 H169726 8.396 1.675 9.539 1.2105 -0.6113 -1.7778 + 4778TIP3 H269727 8.489 1.655 9.658 0.0101 -0.3197 -0.7685 + 4779TIP3 OH269728 6.834 11.309 13.716 -0.0273 -0.0074 0.7007 + 4779TIP3 H169729 6.925 11.326 13.691 -0.5957 2.7155 0.0858 + 4779TIP3 H269730 6.797 11.261 13.642 0.3366 1.0693 -0.2206 + 4780TIP3 OH269731 6.098 0.191 11.820 0.7042 -0.0264 0.3322 + 4780TIP3 H169732 6.046 0.271 11.810 1.4355 0.3397 -0.6616 + 4780TIP3 H269733 6.174 0.218 11.872 0.8834 -0.1032 0.1117 + 4781TIP3 OH269734 6.789 7.158 14.873 0.4380 -0.2237 0.2512 + 4781TIP3 H169735 6.701 7.121 14.883 0.5877 -0.5363 0.3902 + 4781TIP3 H269736 6.846 7.083 14.861 0.5302 0.0259 -1.0840 + 4782TIP3 OH269737 0.434 8.675 11.156 -0.1551 -0.5922 0.4158 + 4782TIP3 H169738 0.384 8.679 11.075 -0.2323 -1.0910 0.4375 + 4782TIP3 H269739 0.396 8.743 11.211 0.2087 0.0831 -0.1343 + 4783TIP3 OH269740 8.967 9.347 11.111 -0.0298 0.2970 -0.4416 + 4783TIP3 H169741 9.031 9.352 11.039 -1.8447 -1.0286 -2.2612 + 4783TIP3 H269742 8.968 9.256 11.138 0.6121 0.7840 1.2591 + 4784TIP3 OH269743 1.591 5.703 20.140 0.2171 -0.0485 0.4905 + 4784TIP3 H169744 1.636 5.779 20.102 -0.0128 -0.2691 -0.2307 + 4784TIP3 H269745 1.564 5.733 20.227 -0.6241 1.0029 -0.1020 + 4785TIP3 OH269746 9.906 10.399 9.207 -0.3168 -0.3246 0.6045 + 4785TIP3 H169747 9.954 10.471 9.165 0.8576 -1.8060 -0.7039 + 4785TIP3 H269748 9.843 10.443 9.264 1.0742 1.7468 0.6770 + 4786TIP3 OH269749 0.208 5.944 14.910 0.6292 0.1707 -0.0520 + 4786TIP3 H169750 0.221 6.001 14.986 -1.6891 0.8983 -0.1324 + 4786TIP3 H269751 0.282 5.963 14.853 1.3258 1.1098 1.1190 + 4787TIP3 OH269752 0.520 1.523 11.878 -0.4258 0.0498 0.0983 + 4787TIP3 H169753 0.521 1.615 11.903 0.8521 0.4493 -1.2388 + 4787TIP3 H269754 0.601 1.487 11.914 -0.0737 -0.1060 -0.8121 + 4788TIP3 OH269755 3.920 11.491 16.605 0.3339 0.2726 -0.0963 + 4788TIP3 H169756 3.831 11.493 16.640 1.0878 1.2352 1.9268 + 4788TIP3 H269757 3.947 11.400 16.613 -0.0163 0.2184 0.5149 + 4789TIP3 OH269758 3.675 3.094 13.084 0.3901 0.0524 -0.2492 + 4789TIP3 H169759 3.618 3.038 13.137 0.3553 -0.3304 -0.6818 + 4789TIP3 H269760 3.691 3.043 13.004 0.1981 0.7436 -0.7380 + 4790TIP3 OH269761 9.937 7.505 13.324 0.1704 -0.1610 0.3749 + 4790TIP3 H169762 9.945 7.448 13.401 -0.4523 -0.2155 0.4024 + 4790TIP3 H269763 9.868 7.464 13.271 0.0471 0.3074 0.1674 + 4791TIP3 OH269764 4.657 2.259 13.094 -0.7022 -0.4515 0.0102 + 4791TIP3 H169765 4.643 2.332 13.154 0.2727 -0.0715 -0.2065 + 4791TIP3 H269766 4.648 2.297 13.007 0.0866 -0.5214 -0.1080 + 4792TIP3 OH269767 3.670 7.664 13.384 -0.3502 -0.4359 0.9755 + 4792TIP3 H169768 3.614 7.609 13.329 -2.2868 -0.5347 2.8994 + 4792TIP3 H269769 3.744 7.686 13.328 -1.7196 -1.2882 -1.3342 + 4793TIP3 OH269770 6.846 3.190 15.685 -0.1550 -0.5399 -0.2129 + 4793TIP3 H169771 6.827 3.283 15.683 0.7648 -0.3502 -1.0413 + 4793TIP3 H269772 6.820 3.159 15.598 -0.2087 -1.0098 -0.0340 + 4794TIP3 OH269773 1.166 1.723 13.547 0.2189 -0.2598 0.0300 + 4794TIP3 H169774 1.162 1.649 13.608 0.9804 -0.7961 -0.5464 + 4794TIP3 H269775 1.087 1.774 13.565 -0.2515 -1.1484 0.5322 + 4795TIP3 OH269776 9.593 10.145 14.831 -0.0036 0.1354 -0.1641 + 4795TIP3 H169777 9.530 10.116 14.765 -0.6850 -1.6214 1.1489 + 4795TIP3 H269778 9.678 10.117 14.797 -0.3112 -0.4818 -0.4437 + 4796TIP3 OH269779 9.558 1.287 14.706 -0.1748 -0.2825 1.1197 + 4796TIP3 H169780 9.620 1.226 14.747 -0.1607 0.3082 2.0073 + 4796TIP3 H269781 9.555 1.361 14.766 -0.2402 0.5693 0.0879 + 4797TIP3 OH269782 7.458 10.510 13.391 -0.0332 0.1670 0.4099 + 4797TIP3 H169783 7.401 10.585 13.373 1.9686 1.7308 0.1283 + 4797TIP3 H269784 7.527 10.516 13.325 0.4449 -1.6823 0.6841 + 4798TIP3 OH269785 7.995 8.775 11.966 -0.0069 0.1964 0.4039 + 4798TIP3 H169786 8.045 8.829 11.905 -0.6762 0.1811 -0.1722 + 4798TIP3 H269787 7.904 8.794 11.945 -0.3609 2.5553 3.4281 + 4799TIP3 OH269788 0.355 0.769 10.208 0.1639 0.4634 -0.4666 + 4799TIP3 H169789 0.431 0.812 10.248 0.0882 -0.2331 0.4340 + 4799TIP3 H269790 0.291 0.840 10.197 -0.0749 0.5527 1.2908 + 4800TIP3 OH269791 7.778 7.065 10.483 0.5457 -0.5905 -1.1150 + 4800TIP3 H169792 7.701 7.029 10.527 1.6541 -2.4140 -0.5548 + 4800TIP3 H269793 7.833 7.099 10.554 0.1711 0.9823 -1.5308 + 4801TIP3 OH269794 9.588 3.971 9.906 0.4425 -0.3662 0.0135 + 4801TIP3 H169795 9.542 3.892 9.935 0.7562 -0.7790 -0.5883 + 4801TIP3 H269796 9.641 3.942 9.832 2.0273 0.0073 0.9546 + 4802TIP3 OH269797 10.040 9.214 12.852 -0.2420 0.1815 -0.0105 + 4802TIP3 H169798 10.072 9.304 12.845 -2.3207 0.8602 -2.4931 + 4802TIP3 H269799 10.112 9.161 12.817 0.2464 1.1081 -0.4678 + 4803TIP3 OH269800 6.459 4.039 15.949 -0.3084 -0.6547 -0.4404 + 4803TIP3 H169801 6.501 3.967 15.996 -1.2091 -1.0550 -0.2405 + 4803TIP3 H269802 6.496 4.118 15.990 0.3435 -0.9940 -0.3577 + 4804TIP3 OH269803 2.208 0.717 10.640 -0.2275 -0.2732 -0.7037 + 4804TIP3 H169804 2.248 0.633 10.663 -2.9211 -1.0584 1.7604 + 4804TIP3 H269805 2.200 0.763 10.724 -1.1080 1.3669 -1.6455 + 4805TIP3 OH269806 6.577 3.840 14.342 -0.0114 -0.1406 -0.2348 + 4805TIP3 H169807 6.602 3.918 14.391 1.1424 -0.6063 -0.0477 + 4805TIP3 H269808 6.636 3.840 14.266 0.4179 -1.1449 0.0886 + 4806TIP3 OH269809 10.110 11.308 12.637 -0.3434 -0.3189 0.4235 + 4806TIP3 H169810 10.185 11.283 12.583 0.8478 0.4429 1.6644 + 4806TIP3 H269811 10.035 11.267 12.594 0.4652 0.5560 -2.0304 + 4807TIP3 OH269812 5.254 0.245 8.865 -0.3522 -0.0176 0.0280 + 4807TIP3 H169813 5.285 0.160 8.896 -1.2122 0.1865 1.5410 + 4807TIP3 H269814 5.321 0.307 8.894 -0.0175 -0.0949 -0.5625 + 4808TIP3 OH269815 5.345 0.201 13.276 0.4627 -0.1196 -0.1393 + 4808TIP3 H169816 5.427 0.250 13.282 1.3453 -1.6611 1.0313 + 4808TIP3 H269817 5.279 0.268 13.258 1.8079 1.3003 -0.0472 + 4809TIP3 OH269818 11.427 1.723 10.660 -0.7222 0.1420 0.3236 + 4809TIP3 H169819 11.387 1.678 10.734 2.1759 -0.2914 1.8020 + 4809TIP3 H269820 11.513 1.681 10.650 0.6448 2.8787 -0.6443 + 4810TIP3 OH269821 7.280 8.811 14.617 0.4269 0.1245 -0.0946 + 4810TIP3 H169822 7.374 8.815 14.631 0.3811 2.1198 -0.1474 + 4810TIP3 H269823 7.245 8.886 14.665 -1.2151 -0.9243 0.4246 + 4811TIP3 OH269824 2.552 5.326 10.709 0.3802 0.1302 0.1506 + 4811TIP3 H169825 2.502 5.397 10.669 1.7156 0.5788 -0.7978 + 4811TIP3 H269826 2.610 5.296 10.639 -0.5578 -2.3135 0.3318 + 4812TIP3 OH269827 8.055 4.247 13.021 -0.5985 -0.7591 -0.4919 + 4812TIP3 H169828 8.064 4.186 12.948 0.0001 -2.8425 1.2183 + 4812TIP3 H269829 8.123 4.313 13.007 0.8473 -2.2654 -0.7695 + 4813TIP3 OH269830 2.135 -0.000 9.585 -0.1279 0.1430 -0.3857 + 4813TIP3 H169831 2.097 0.069 9.639 0.9015 0.8879 -0.5725 + 4813TIP3 H269832 2.084 0.001 9.504 -1.5967 -0.8948 0.5000 + 4814TIP3 OH269833 1.511 8.456 10.335 -0.0381 0.1192 -0.1350 + 4814TIP3 H169834 1.460 8.514 10.278 1.0483 1.8401 0.5679 + 4814TIP3 H269835 1.453 8.439 10.409 -0.7627 -0.6139 -0.8400 + 4815TIP3 OH269836 10.285 1.718 7.989 -0.3413 -0.3473 0.1807 + 4815TIP3 H169837 10.262 1.722 7.896 0.4625 -2.3334 -0.1761 + 4815TIP3 H269838 10.371 1.676 7.990 0.4635 1.2099 1.7624 + 4816TIP3 OH269839 5.997 2.985 9.344 -0.5898 -0.0436 -0.1394 + 4816TIP3 H169840 5.936 2.944 9.283 -1.0358 -2.6755 1.8668 + 4816TIP3 H269841 6.073 2.926 9.346 0.3163 1.0859 0.3404 + 4817TIP3 OH269842 2.750 3.151 14.718 -0.5095 -0.2852 -0.1747 + 4817TIP3 H169843 2.815 3.121 14.655 -1.3424 -0.5309 -0.9355 + 4817TIP3 H269844 2.688 3.202 14.666 -0.3763 0.8043 0.7114 + 4818TIP3 OH269845 6.958 5.071 7.892 -0.4311 -0.0737 -0.4136 + 4818TIP3 H169846 6.896 5.004 7.922 -2.0807 -0.6825 -4.5489 + 4818TIP3 H269847 7.042 5.044 7.929 -1.9909 -1.0028 2.8299 + 4819TIP3 OH269848 10.251 0.259 13.631 -0.1936 0.0268 -0.3576 + 4819TIP3 H169849 10.337 0.274 13.670 -1.1518 3.1493 0.8441 + 4819TIP3 H269850 10.257 0.295 13.543 -0.0419 -0.5656 -0.5945 + 4820TIP3 OH269851 4.077 1.238 15.320 -0.7083 -0.0247 -0.2976 + 4820TIP3 H169852 4.071 1.142 15.322 0.7445 -0.1271 -0.3336 + 4820TIP3 H269853 4.084 1.264 15.412 0.6260 -0.0854 -0.3731 + 4821TIP3 OH269854 2.588 4.237 14.896 0.0763 -0.2838 0.1077 + 4821TIP3 H169855 2.625 4.322 14.873 -2.7011 0.6603 -1.4434 + 4821TIP3 H269856 2.579 4.240 14.991 2.1418 0.1611 0.3278 + 4822TIP3 OH269857 2.005 0.630 14.371 0.2228 0.6031 0.2685 + 4822TIP3 H169858 1.932 0.604 14.426 0.8045 0.2558 0.8887 + 4822TIP3 H269859 2.061 0.682 14.428 -0.5672 2.6969 -0.7527 + 4823TIP3 OH269860 1.676 10.544 14.157 0.7606 0.2358 -0.2983 + 4823TIP3 H169861 1.582 10.554 14.173 0.7138 -1.6575 0.8860 + 4823TIP3 H269862 1.681 10.508 14.068 0.1803 -1.6970 0.3904 + 4824TIP3 OH269863 5.689 11.553 14.981 -0.3132 -0.1686 -0.1225 + 4824TIP3 H169864 5.656 11.642 14.972 0.3611 0.5202 2.9149 + 4824TIP3 H269865 5.656 11.524 15.066 1.7633 -1.7545 0.2278 + 4825TIP3 OH269866 9.908 4.864 13.977 0.1020 -0.0405 -0.8903 + 4825TIP3 H169867 9.862 4.795 13.929 0.7608 -1.0782 -0.0715 + 4825TIP3 H269868 9.997 4.863 13.942 0.9174 -1.5840 1.0518 + 4826TIP3 OH269869 11.088 11.348 11.604 -0.5326 0.0759 -0.2834 + 4826TIP3 H169870 11.085 11.444 11.607 -0.2227 0.1416 -1.3731 + 4826TIP3 H269871 11.175 11.326 11.635 -0.0754 0.2537 -1.3738 + 4827TIP3 OH269872 8.082 10.415 11.505 0.0897 0.8895 0.1109 + 4827TIP3 H169873 8.158 10.473 11.511 1.2456 -0.5504 0.1986 + 4827TIP3 H269874 8.120 10.327 11.508 -1.6302 0.1252 0.5114 + 4828TIP3 OH269875 4.840 10.205 15.527 -0.1001 0.2279 0.5681 + 4828TIP3 H169876 4.829 10.144 15.454 1.8223 1.3368 -0.7348 + 4828TIP3 H269877 4.862 10.148 15.601 -4.1213 -1.1157 0.9725 + 4829TIP3 OH269878 2.735 1.691 8.852 -0.4045 0.5932 -0.0723 + 4829TIP3 H169879 2.764 1.622 8.792 -1.0733 0.5710 -0.3842 + 4829TIP3 H269880 2.684 1.750 8.796 -1.6555 0.1893 0.6046 + 4830TIP3 OH269881 10.831 3.750 14.382 0.1934 0.1928 -0.6583 + 4830TIP3 H169882 10.798 3.677 14.329 1.0964 -0.8180 0.1435 + 4830TIP3 H269883 10.887 3.710 14.447 -2.0229 1.1920 2.0813 + 4831TIP3 OH269884 9.676 3.001 11.084 -0.3708 -0.4940 -0.2213 + 4831TIP3 H169885 9.647 3.026 11.172 -2.6909 -2.8439 -0.1649 + 4831TIP3 H269886 9.601 3.023 11.028 -0.4457 -2.3795 -0.9328 + 4832TIP3 OH269887 10.489 0.850 9.478 0.0272 -0.5100 -0.3168 + 4832TIP3 H169888 10.581 0.875 9.474 -0.2536 0.5527 -0.7650 + 4832TIP3 H269889 10.473 0.803 9.396 0.1579 -0.6501 -0.2612 + 4833TIP3 OH269890 0.927 5.481 12.006 0.0870 -0.1051 0.2883 + 4833TIP3 H169891 0.859 5.415 11.994 -1.9963 2.1183 -1.3040 + 4833TIP3 H269892 0.970 5.487 11.921 0.6440 0.1798 0.5821 + 4834TIP3 OH269893 7.246 8.144 11.469 -0.2725 0.2728 0.3821 + 4834TIP3 H169894 7.233 8.226 11.517 -0.1760 0.0389 0.8139 + 4834TIP3 H269895 7.237 8.168 11.377 1.1431 1.0521 0.4144 + 4835TIP3 OH269896 6.738 2.546 14.067 -0.2992 -0.1238 -0.1884 + 4835TIP3 H169897 6.763 2.457 14.089 -1.1420 -0.2085 0.4909 + 4835TIP3 H269898 6.717 2.544 13.974 0.5051 -0.4376 -0.3657 + 4836TIP3 OH269899 6.713 8.033 10.042 -0.1318 -0.0216 -0.6866 + 4836TIP3 H169900 6.790 8.075 10.004 -0.6025 -0.3944 -2.1238 + 4836TIP3 H269901 6.654 8.020 9.968 -2.5800 2.2880 0.6610 + 4837TIP3 OH269902 5.983 3.407 9.370 0.3831 0.6689 0.1015 + 4837TIP3 H169903 5.903 3.400 9.422 -0.3072 2.0960 -0.7227 + 4837TIP3 H269904 6.014 3.496 9.386 1.0671 0.5724 -0.6374 + 4838TIP3 OH269905 7.416 11.059 14.932 -0.0578 -0.1340 -0.1986 + 4838TIP3 H169906 7.376 11.018 14.856 -1.2046 1.3693 -0.4516 + 4838TIP3 H269907 7.343 11.102 14.977 0.2227 -2.4411 2.7960 + 4839TIP3 OH269908 10.327 3.374 11.392 0.1743 0.3908 0.6210 + 4839TIP3 H169909 10.261 3.429 11.434 0.2847 0.4200 0.7597 + 4839TIP3 H269910 10.310 3.286 11.425 -0.3043 0.2560 0.0271 + 4840TIP3 OH269911 10.266 5.090 13.864 0.1740 -0.0168 -0.4239 + 4840TIP3 H169912 10.239 5.020 13.924 0.5952 -0.1745 -0.4088 + 4840TIP3 H269913 10.208 5.163 13.884 0.6360 0.1049 0.5342 + 4841TIP3 OH269914 5.503 11.537 10.754 0.2077 -0.5549 0.0286 + 4841TIP3 H169915 5.433 11.503 10.698 -0.4434 -1.6665 1.4452 + 4841TIP3 H269916 5.472 11.520 10.844 0.9855 1.5913 0.7610 + 4842TIP3 OH269917 1.382 5.384 13.175 -0.7060 0.4146 -0.1950 + 4842TIP3 H169918 1.339 5.367 13.091 -0.8877 0.5751 -0.1363 + 4842TIP3 H269919 1.310 5.406 13.234 -0.5996 0.0969 0.0561 + 4843TIP3 OH269920 5.023 2.190 10.228 0.0025 -0.2137 -0.3163 + 4843TIP3 H169921 5.027 2.107 10.180 0.9997 -0.6205 0.4445 + 4843TIP3 H269922 4.989 2.253 10.164 -0.1269 -1.0573 -1.1026 + 4844TIP3 OH269923 0.979 9.277 12.483 -0.6513 0.5822 0.4656 + 4844TIP3 H169924 0.909 9.212 12.487 0.6920 -0.9238 0.5186 + 4844TIP3 H269925 1.002 9.282 12.391 0.2791 -0.1790 0.6477 + 4845TIP3 OH269926 4.749 4.111 11.805 -0.2613 0.1694 0.1530 + 4845TIP3 H169927 4.785 4.103 11.894 1.0306 -1.6353 -0.4741 + 4845TIP3 H269928 4.701 4.029 11.791 0.4344 -0.0417 -1.1696 + 4846TIP3 OH269929 9.554 2.240 15.799 -0.0295 -0.2462 -0.3073 + 4846TIP3 H169930 9.509 2.214 15.879 -0.4446 -1.5177 -0.9309 + 4846TIP3 H269931 9.641 2.200 15.806 0.5515 1.0420 0.2503 + 4847TIP3 OH269932 11.288 3.168 10.105 -0.3915 -0.3508 0.9735 + 4847TIP3 H169933 11.259 3.166 10.196 2.0025 -0.6098 1.7991 + 4847TIP3 H269934 11.300 3.075 10.081 0.0533 -0.2500 0.7831 + 4848TIP3 OH269935 1.337 5.127 12.814 -0.4414 0.3953 -0.0722 + 4848TIP3 H169936 1.363 5.126 12.722 -0.9066 0.6432 -0.2094 + 4848TIP3 H269937 1.372 5.209 12.848 -1.1434 0.7905 -0.2900 + 4849TIP3 OH269938 1.118 3.487 14.395 0.6222 -0.0724 0.1103 + 4849TIP3 H169939 1.024 3.468 14.392 -0.1787 2.7769 2.3587 + 4849TIP3 H269940 1.157 3.408 14.432 -1.0717 -0.8542 0.3545 + 4850TIP3 OH269941 8.062 1.751 13.365 -0.3382 -0.4007 0.3139 + 4850TIP3 H169942 7.981 1.712 13.397 0.1929 -0.3852 1.7618 + 4850TIP3 H269943 8.124 1.678 13.365 -0.4406 -0.5148 -1.2104 + 4851TIP3 OH269944 10.230 11.194 8.552 0.1460 -0.1882 0.5751 + 4851TIP3 H169945 10.196 11.249 8.623 0.5146 -0.1267 0.7059 + 4851TIP3 H269946 10.152 11.166 8.504 -0.0019 1.0309 0.0770 + 4852TIP3 OH269947 8.638 1.703 15.044 -1.0008 -0.3409 0.7232 + 4852TIP3 H169948 8.602 1.721 14.957 -0.5220 0.5274 0.6969 + 4852TIP3 H269949 8.613 1.779 15.097 -0.0955 -0.1944 0.9654 + 4853TIP3 OH269950 1.312 10.539 14.948 0.0544 -0.6378 0.2985 + 4853TIP3 H169951 1.299 10.614 14.890 -1.2741 -1.3395 -0.3721 + 4853TIP3 H269952 1.341 10.577 15.031 1.3633 0.4375 -0.6102 + 4854TIP3 OH269953 0.155 4.977 14.933 0.6141 -0.0106 0.8851 + 4854TIP3 H169954 0.115 5.062 14.951 -0.7461 -0.7219 1.3058 + 4854TIP3 H269955 0.082 4.921 14.904 0.5976 -2.2605 4.6719 + 4855TIP3 OH269956 10.596 11.049 13.877 -0.2838 0.0313 -0.0219 + 4855TIP3 H169957 10.685 11.051 13.841 0.3023 1.4553 1.3504 + 4855TIP3 H269958 10.609 11.038 13.971 -1.5879 -0.0171 0.1696 + 4856TIP3 OH269959 8.638 11.210 14.094 -0.0839 0.3103 -0.0033 + 4856TIP3 H169960 8.614 11.265 14.020 -1.9902 -0.2684 0.1387 + 4856TIP3 H269961 8.639 11.121 14.060 -0.9898 0.0355 0.6398 + 4857TIP3 OH269962 8.034 2.998 10.778 -1.1355 -0.0702 -0.1557 + 4857TIP3 H169963 7.988 2.956 10.851 -0.2975 -0.7321 -0.0005 + 4857TIP3 H269964 8.065 3.081 10.814 -2.1811 0.3890 -0.2601 + 4858TIP3 OH269965 10.066 0.209 8.156 -0.0751 -0.5710 0.4235 + 4858TIP3 H169966 10.035 0.138 8.100 0.7619 0.0489 -0.8662 + 4858TIP3 H269967 10.135 0.169 8.209 0.3693 -0.7359 -0.2723 + 4859TIP3 OH269968 9.723 11.302 13.510 -0.8452 -0.4583 -0.4252 + 4859TIP3 H169969 9.791 11.367 13.524 -2.1548 0.4464 2.5541 + 4859TIP3 H269970 9.655 11.348 13.460 -0.1228 -0.8087 -1.7804 + 4860TIP3 OH269971 11.047 0.669 7.856 -0.4833 0.0812 0.0577 + 4860TIP3 H169972 10.973 0.637 7.804 -0.1326 1.9007 -1.6445 + 4860TIP3 H269973 11.121 0.617 7.826 -0.7268 -0.5900 0.5763 + 4861TIP3 OH269974 9.062 2.049 8.607 0.0991 0.2069 -0.1076 + 4861TIP3 H169975 9.146 2.093 8.618 0.1869 0.8408 -2.7464 + 4861TIP3 H269976 9.084 1.956 8.602 0.6691 0.3620 -0.6919 + 4862TIP3 OH269977 11.333 1.857 13.924 0.2907 -0.6553 -0.4112 + 4862TIP3 H169978 11.347 1.935 13.979 0.1630 -1.7380 1.2331 + 4862TIP3 H269979 11.403 1.861 13.859 -0.6558 1.6615 -1.4039 + 4863TIP3 OH269980 7.400 6.144 7.129 0.2504 -0.2100 -0.3710 + 4863TIP3 H169981 7.459 6.204 7.084 2.3050 -0.5883 1.6805 + 4863TIP3 H269982 7.428 6.057 7.100 -1.4981 -0.3358 -1.8804 + 4864TIP3 OH269983 0.587 11.195 11.474 -0.0334 -0.1246 0.1827 + 4864TIP3 H169984 0.508 11.248 11.478 -0.6363 -0.9493 -0.3253 + 4864TIP3 H269985 0.558 11.107 11.499 0.8487 -0.3104 0.5910 + 4865TIP3 OH269986 5.341 8.216 6.865 -0.0811 0.1508 0.0710 + 4865TIP3 H169987 5.281 8.263 6.921 -0.1140 2.4391 -1.7269 + 4865TIP3 H269988 5.412 8.187 6.923 -0.8565 1.0396 1.4965 + 4866TIP3 OH269989 6.214 5.149 12.258 -0.5657 0.6012 -0.6110 + 4866TIP3 H169990 6.229 5.240 12.282 -0.3704 0.6758 -1.0001 + 4866TIP3 H269991 6.182 5.153 12.168 -1.4187 0.3366 -0.3304 + 4867TIP3 OH269992 2.843 9.353 9.418 0.4431 -0.2760 -0.2406 + 4867TIP3 H169993 2.834 9.337 9.512 -0.6958 -2.5911 -0.6515 + 4867TIP3 H269994 2.753 9.369 9.388 0.8103 0.5626 -0.9348 + 4868TIP3 OH269995 11.269 5.250 14.787 0.0899 0.1889 0.5066 + 4868TIP3 H169996 11.200 5.267 14.851 -0.1062 1.4369 -0.0081 + 4868TIP3 H269997 11.267 5.155 14.774 -0.9345 0.1075 1.1551 + 4869TIP3 OH269998 6.486 3.032 8.959 -0.3018 -0.3697 -0.3006 + 4869TIP3 H169999 6.469 3.072 9.045 -0.9585 -1.5826 0.1557 + 4869TIP3 H270000 6.401 3.030 8.916 -0.5752 -2.3732 0.1989 + 4870TIP3 OH270001 3.266 5.007 11.922 -0.5044 0.1582 -0.6093 + 4870TIP3 H170002 3.225 5.088 11.891 -2.9939 -0.3326 1.1004 + 4870TIP3 H270003 3.210 4.938 11.888 0.0584 -0.6977 0.1653 + 4871TIP3 OH270004 7.540 11.532 13.451 -0.5866 -0.0373 -0.0206 + 4871TIP3 H170005 7.494 11.469 13.395 0.2238 0.0768 -0.8476 + 4871TIP3 H270006 7.474 11.597 13.472 -1.3581 -0.9940 0.5907 + 4872TIP3 OH270007 7.660 0.138 9.589 0.6377 0.2954 0.5949 + 4872TIP3 H170008 7.707 0.161 9.669 1.4412 -1.1066 0.5520 + 4872TIP3 H270009 7.688 0.204 9.525 -0.0935 1.4876 1.4714 + 4873TIP3 OH270010 10.375 2.280 15.723 -0.5691 -0.2397 0.2446 + 4873TIP3 H170011 10.364 2.365 15.765 1.2534 -0.8383 2.0845 + 4873TIP3 H270012 10.469 2.262 15.728 -1.0902 -3.2364 1.7957 + 4874TIP3 OH270013 1.407 10.701 9.906 -0.3242 0.2264 0.3729 + 4874TIP3 H170014 1.420 10.779 9.851 -0.9673 -0.5303 -0.9187 + 4874TIP3 H270015 1.313 10.682 9.898 -0.4477 0.1173 1.8198 + 4875TIP3 OH270016 6.559 10.861 15.970 0.1302 0.6019 -0.9288 + 4875TIP3 H170017 6.617 10.811 16.028 -0.4136 -2.0977 -2.5529 + 4875TIP3 H270018 6.491 10.896 16.029 -0.3286 -1.9215 0.1602 + 4876TIP3 OH270019 9.364 10.852 11.576 0.0968 -0.3258 -0.7659 + 4876TIP3 H170020 9.430 10.863 11.507 1.0297 -2.4244 -0.3177 + 4876TIP3 H270021 9.310 10.779 11.546 -1.0269 0.3085 -0.3540 + 4877TIP3 OH270022 1.799 10.918 8.988 0.0610 -0.4960 -0.0807 + 4877TIP3 H170023 1.775 10.838 8.941 -1.4281 0.0223 -0.2731 + 4877TIP3 H270024 1.735 10.924 9.059 0.7086 0.0671 0.4683 + 4878TIP3 OH270025 6.512 6.373 15.438 -0.0357 0.6547 -0.4131 + 4878TIP3 H170026 6.576 6.304 15.416 0.8271 0.7031 1.7281 + 4878TIP3 H270027 6.564 6.441 15.481 -1.3807 1.1496 0.4875 + 4879TIP3 OH270028 6.560 10.726 11.143 -0.2026 0.3341 0.5809 + 4879TIP3 H170029 6.609 10.667 11.201 -0.2750 0.7686 1.0882 + 4879TIP3 H270030 6.587 10.700 11.055 -0.6701 -0.8475 0.7608 + 4880TIP3 OH270031 6.594 5.942 8.319 -0.2522 -0.3621 0.2674 + 4880TIP3 H170032 6.654 6.015 8.331 0.0266 -0.9906 3.8380 + 4880TIP3 H270033 6.650 5.864 8.317 -0.7802 -0.7716 0.9671 + 4881TIP3 OH270034 11.059 7.681 9.030 0.3346 0.1239 -0.6477 + 4881TIP3 H170035 11.033 7.597 9.068 -1.5988 0.6174 -0.7462 + 4881TIP3 H270036 11.095 7.731 9.104 3.6429 -1.4920 -1.0039 + 4882TIP3 OH270037 2.381 4.656 13.408 0.6082 0.3695 -0.2877 + 4882TIP3 H170038 2.334 4.634 13.488 0.3889 -0.7247 -0.6928 + 4882TIP3 H270039 2.333 4.730 13.371 0.9508 1.1534 0.7733 + 4883TIP3 OH270040 0.720 5.468 13.909 0.0586 -0.1498 -0.5306 + 4883TIP3 H170041 0.782 5.462 13.836 0.7803 -0.8282 0.1174 + 4883TIP3 H270042 0.766 5.428 13.983 -1.2087 -0.7861 -0.0615 + 4884TIP3 OH270043 0.082 10.724 12.192 -0.0425 -0.2227 -0.1517 + 4884TIP3 H170044 0.073 10.629 12.200 -0.1559 -0.1256 1.1209 + 4884TIP3 H270045 0.174 10.741 12.212 -0.2797 0.0306 0.7456 + 4885TIP3 OH270046 7.143 5.977 13.926 -0.0908 0.1012 0.5601 + 4885TIP3 H170047 7.086 6.054 13.928 -0.3553 -0.0903 0.4458 + 4885TIP3 H270048 7.230 6.011 13.947 -0.2208 0.4182 0.5899 + 4886TIP3 OH270049 0.472 0.366 9.743 -0.4221 0.0521 -0.4070 + 4886TIP3 H170050 0.488 0.381 9.836 -0.9186 -0.1888 -0.2758 + 4886TIP3 H270051 0.378 0.346 9.738 0.0245 -2.3877 -0.6220 + 4887TIP3 OH270052 2.111 1.130 10.608 0.1710 0.5766 0.0430 + 4887TIP3 H170053 2.017 1.130 10.625 -0.5149 -1.6099 -2.8387 + 4887TIP3 H270054 2.119 1.153 10.516 2.6160 1.7101 0.4401 + 4888TIP3 OH270055 2.440 10.116 11.415 -0.4956 0.1077 -0.3014 + 4888TIP3 H170056 2.433 10.037 11.469 -0.1832 0.2011 -0.1232 + 4888TIP3 H270057 2.446 10.083 11.325 -0.1011 -0.0835 -0.2082 + 4889TIP3 OH270058 5.821 5.731 9.337 0.0336 0.5701 0.4879 + 4889TIP3 H170059 5.820 5.641 9.370 -0.7954 0.1730 -0.5684 + 4889TIP3 H270060 5.729 5.754 9.327 0.2459 1.2661 0.0307 + 4890TIP3 OH270061 10.478 8.181 8.093 0.1656 -0.7095 0.4091 + 4890TIP3 H170062 10.389 8.145 8.089 0.1867 -0.7289 -0.0549 + 4890TIP3 H270063 10.528 8.116 8.143 -0.0699 -0.7240 0.6267 + 4891TIP3 OH270064 8.548 8.891 11.844 0.5890 0.1815 0.1244 + 4891TIP3 H170065 8.606 8.815 11.854 0.0358 -0.3439 -0.5624 + 4891TIP3 H270066 8.512 8.905 11.931 1.2326 0.0923 0.4115 + 4892TIP3 OH270067 10.836 0.751 10.548 0.2280 0.3192 -0.0839 + 4892TIP3 H170068 10.879 0.776 10.466 1.3198 -0.5852 0.1836 + 4892TIP3 H270069 10.771 0.820 10.563 0.1394 0.6094 -1.5977 + 4893TIP3 OH270070 8.439 4.533 13.566 -0.1229 0.4831 -0.2801 + 4893TIP3 H170071 8.465 4.497 13.651 -1.3711 0.9036 0.3047 + 4893TIP3 H270072 8.408 4.457 13.517 -0.7165 0.4181 0.1695 + 4894TIP3 OH270073 8.280 7.892 15.877 0.5668 0.1362 0.0721 + 4894TIP3 H170074 8.218 7.948 15.923 0.1744 -0.0758 -0.1913 + 4894TIP3 H270075 8.335 7.855 15.946 -0.3321 -0.5712 0.4225 + 4895TIP3 OH270076 5.060 4.067 7.873 1.0004 0.1889 -0.3363 + 4895TIP3 H170077 5.113 4.142 7.900 -1.6681 2.4527 -0.8099 + 4895TIP3 H270078 5.021 4.034 7.954 -0.4209 1.5707 -0.3972 + 4896TIP3 OH270079 5.169 2.150 8.620 0.7991 -0.2185 -0.6020 + 4896TIP3 H170080 5.078 2.119 8.616 0.6825 0.2461 -2.0857 + 4896TIP3 H270081 5.178 2.185 8.709 -0.2762 -0.8340 -0.2292 + 4897TIP3 OH270082 4.756 7.794 10.429 -0.6135 0.0780 0.1965 + 4897TIP3 H170083 4.703 7.866 10.396 0.8818 1.4487 0.6332 + 4897TIP3 H270084 4.741 7.794 10.523 -2.1124 -1.5049 0.0068 + 4898TIP3 OH270085 7.167 1.051 12.799 -0.2767 -0.0761 0.5541 + 4898TIP3 H170086 7.168 1.102 12.718 0.2812 0.4863 0.9077 + 4898TIP3 H270087 7.204 0.966 12.774 -0.4837 -0.0432 0.1318 + 4899TIP3 OH270088 2.282 6.497 10.660 -0.1190 0.0585 1.0122 + 4899TIP3 H170089 2.335 6.429 10.617 0.3759 -1.7433 4.1413 + 4899TIP3 H270090 2.202 6.502 10.608 0.9136 -1.0681 -0.7707 + 4900TIP3 OH270091 6.250 1.744 11.814 -0.2054 0.0518 -0.7723 + 4900TIP3 H170092 6.279 1.784 11.895 -0.6042 -1.8021 0.3585 + 4900TIP3 H270093 6.246 1.816 11.751 0.7082 1.4260 0.6742 + 4901TIP3 OH270094 3.202 4.315 13.201 0.3212 -0.6791 -0.3653 + 4901TIP3 H170095 3.227 4.407 13.211 -0.3581 -0.5806 0.5962 + 4901TIP3 H270096 3.236 4.290 13.115 1.0521 0.2921 -0.3757 + 4902TIP3 OH270097 11.688 6.312 12.046 -0.2618 0.3704 0.0032 + 4902TIP3 H170098 11.610 6.319 11.991 -0.9168 0.2845 0.9090 + 4902TIP3 H270099 11.761 6.312 11.984 -1.0660 -3.4936 -1.2474 + 4903TIP3 OH270100 2.931 3.035 13.460 -0.1541 0.4267 0.7274 + 4903TIP3 H170101 2.985 2.957 13.470 -0.4035 0.3382 1.4159 + 4903TIP3 H270102 2.853 3.005 13.414 -0.1805 0.3064 0.8538 + 4904TIP3 OH270103 2.642 9.227 8.715 -0.2129 0.5440 -0.2995 + 4904TIP3 H170104 2.710 9.223 8.782 1.2288 -0.6026 -1.7468 + 4904TIP3 H270105 2.609 9.138 8.708 0.8746 0.2281 -2.2279 + 4905TIP3 OH270106 6.947 0.343 11.737 -0.5850 1.3483 -0.2461 + 4905TIP3 H170107 7.023 0.287 11.752 -1.5985 -0.9409 -2.7388 + 4905TIP3 H270108 6.942 0.398 11.815 1.4858 -0.9058 1.6534 + 4906TIP3 OH270109 9.789 0.421 11.040 -0.2877 -0.7391 0.0636 + 4906TIP3 H170110 9.811 0.328 11.044 1.4368 -0.3924 -0.5360 + 4906TIP3 H270111 9.807 0.454 11.128 1.9926 -0.4076 -0.4872 + 4907TIP3 OH270112 1.317 5.565 7.656 0.0411 -0.2105 0.1396 + 4907TIP3 H170113 1.261 5.642 7.648 1.4791 1.1623 2.3419 + 4907TIP3 H270114 1.270 5.506 7.715 -0.7125 -0.7437 -0.9531 + 4908TIP3 OH270115 8.465 7.572 12.589 0.1295 0.5840 0.2900 + 4908TIP3 H170116 8.557 7.560 12.614 0.0403 2.2385 1.6368 + 4908TIP3 H270117 8.417 7.509 12.642 0.1825 2.4060 2.6655 + 4909TIP3 OH270118 5.363 11.136 11.916 0.2279 -0.0960 -0.2022 + 4909TIP3 H170119 5.291 11.113 11.974 -0.6008 -0.4949 -1.3383 + 4909TIP3 H270120 5.438 11.147 11.974 -0.8651 0.9437 1.0887 + 4910TIP3 OH270121 3.879 6.372 11.958 0.0510 0.1372 0.2780 + 4910TIP3 H170122 3.880 6.419 11.875 0.3435 -0.8014 -0.2719 + 4910TIP3 H270123 3.915 6.434 12.022 0.8722 0.4982 -0.5108 + 4911TIP3 OH270124 10.803 10.764 13.543 0.8896 -0.0768 0.0413 + 4911TIP3 H170125 10.839 10.850 13.562 -0.1209 0.2786 0.4040 + 4911TIP3 H270126 10.733 10.752 13.607 -0.4571 -0.2136 -1.4068 + 4912TIP3 OH270127 6.698 2.133 12.905 -0.3707 -0.8048 -0.9629 + 4912TIP3 H170128 6.721 2.211 12.855 0.5387 -0.2068 0.3342 + 4912TIP3 H270129 6.607 2.149 12.933 0.8739 1.6163 2.3678 + 4913TIP3 OH270130 5.843 11.397 7.932 -0.0881 -0.1005 0.0791 + 4913TIP3 H170131 5.807 11.320 7.976 -0.0433 0.5004 1.2061 + 4913TIP3 H270132 5.870 11.366 7.846 -1.7237 -0.9427 -0.1480 + 4914TIP3 OH270133 3.624 7.777 8.703 -0.4672 0.2009 0.4718 + 4914TIP3 H170134 3.538 7.735 8.707 0.0026 -0.8135 0.1871 + 4914TIP3 H270135 3.621 7.828 8.622 -0.6576 -0.1720 0.2370 + 4915TIP3 OH270136 5.359 3.070 11.863 -0.2682 0.7169 -0.0633 + 4915TIP3 H170137 5.393 3.066 11.952 -0.1753 2.8250 0.0304 + 4915TIP3 H270138 5.362 3.163 11.839 -0.8403 0.2821 -2.0545 + 4916TIP3 OH270139 2.082 8.043 12.420 -0.3397 -0.1205 0.4031 + 4916TIP3 H170140 2.163 8.011 12.381 0.0588 -0.0127 1.1240 + 4916TIP3 H270141 2.033 7.963 12.442 0.9181 -0.3387 2.7648 + 4917TIP3 OH270142 4.906 3.795 7.251 0.1509 0.8433 0.2031 + 4917TIP3 H170143 4.923 3.725 7.189 0.3396 0.9136 0.1745 + 4917TIP3 H270144 4.813 3.817 7.238 0.1742 0.8173 -0.0089 + 4918TIP3 OH270145 1.736 7.313 12.471 0.0473 -0.3953 -0.7278 + 4918TIP3 H170146 1.714 7.328 12.379 1.2749 2.0316 -0.7017 + 4918TIP3 H270147 1.805 7.246 12.469 0.6691 0.2587 -1.6583 + 4919TIP3 OH270148 3.500 9.626 9.334 0.0445 -0.3748 0.0954 + 4919TIP3 H170149 3.504 9.662 9.246 -3.2434 -0.4163 -0.1792 + 4919TIP3 H270150 3.407 9.609 9.350 0.8220 -3.8068 2.1946 + 4920TIP3 OH270151 1.583 5.909 10.343 0.0922 0.1575 -0.3785 + 4920TIP3 H170152 1.597 5.990 10.294 1.2576 0.1237 -0.1288 + 4920TIP3 H270153 1.670 5.885 10.375 -0.8212 1.2668 3.4761 + 4921TIP3 OH270154 3.396 2.041 14.260 0.1022 0.1519 0.0893 + 4921TIP3 H170155 3.397 2.076 14.171 -3.6757 0.9210 0.1986 + 4921TIP3 H270156 3.395 2.119 14.315 3.1493 -0.3011 1.0098 + 4922TIP3 OH270157 0.039 3.381 14.842 0.1318 0.6522 -0.2629 + 4922TIP3 H170158 0.044 3.288 14.821 -0.3480 1.1253 -2.8702 + 4922TIP3 H270159 0.018 3.384 14.935 2.4455 -1.7783 0.4680 + 4923TIP3 OH270160 0.840 8.319 11.557 0.0392 0.1025 0.4051 + 4923TIP3 H170161 0.854 8.288 11.468 -2.3452 0.3321 -0.1253 + 4923TIP3 H270162 0.836 8.240 11.610 0.8424 -0.0692 0.2203 + 4924TIP3 OH270163 4.039 2.255 8.096 0.3589 0.2572 0.1457 + 4924TIP3 H170164 4.098 2.305 8.040 -0.0360 1.4233 0.7184 + 4924TIP3 H270165 4.076 2.167 8.099 1.8345 0.8530 0.1639 + 4925TIP3 OH270166 6.972 10.466 11.594 0.2009 0.4059 -0.0246 + 4925TIP3 H170167 6.902 10.425 11.644 0.0541 0.1454 -0.4383 + 4925TIP3 H270168 6.931 10.541 11.551 0.2558 0.4553 0.0084 + 4926TIP3 OH270169 0.924 1.394 11.892 -0.5707 0.1923 0.5324 + 4926TIP3 H170170 0.910 1.306 11.856 1.8159 -0.2082 0.4658 + 4926TIP3 H270171 1.019 1.404 11.897 -0.7584 1.7507 3.0451 + 4927TIP3 OH270172 0.418 0.046 9.458 -0.0872 0.2386 -0.2516 + 4927TIP3 H170173 0.481 0.115 9.438 0.3520 0.0037 0.2950 + 4927TIP3 H270174 0.396 0.059 9.550 2.5677 -2.3100 0.9172 + 4928TIP3 OH270175 3.323 3.870 8.829 0.3095 -0.3612 0.5035 + 4928TIP3 H170176 3.415 3.851 8.847 0.6572 -1.8501 -2.3016 + 4928TIP3 H270177 3.282 3.871 8.915 2.8829 0.1492 1.8309 + 4929TIP3 OH270178 5.639 4.539 14.506 0.1302 -0.7141 -0.2135 + 4929TIP3 H170179 5.734 4.545 14.496 0.2730 1.5710 1.5559 + 4929TIP3 H270180 5.626 4.500 14.592 -0.5444 -0.8592 -0.3730 + 4930TIP3 OH270181 5.560 4.475 8.654 0.6906 0.2810 0.1991 + 4930TIP3 H170182 5.602 4.559 8.672 0.0052 0.6615 0.0500 + 4930TIP3 H270183 5.631 4.419 8.622 1.1690 0.7726 0.3955 + 4931TIP3 OH270184 8.166 3.544 8.513 0.0124 -0.4308 0.4388 + 4931TIP3 H170185 8.216 3.613 8.558 0.3124 -1.4321 1.6864 + 4931TIP3 H270186 8.227 3.471 8.506 -0.1769 -0.4657 -1.2379 + 4932TIP3 OH270187 5.613 0.791 14.775 0.1125 0.3971 0.0422 + 4932TIP3 H170188 5.550 0.749 14.717 0.4870 -0.9376 0.5713 + 4932TIP3 H270189 5.568 0.795 14.859 1.1384 -1.7275 0.7496 + 4933TIP3 OH270190 4.589 9.378 14.366 -0.1549 -0.8546 -0.2833 + 4933TIP3 H170191 4.591 9.361 14.460 -0.3363 0.1289 -0.0901 + 4933TIP3 H270192 4.500 9.353 14.340 -1.1389 1.6608 0.3963 + 4934TIP3 OH270193 3.967 6.931 11.034 0.1588 0.0079 -0.3479 + 4934TIP3 H170194 4.025 6.873 10.985 -0.8363 -1.3728 0.0311 + 4934TIP3 H270195 4.000 6.927 11.124 -1.0083 -1.5094 0.0533 + 4935TIP3 OH270196 4.585 10.491 9.368 0.0337 0.1263 -0.3870 + 4935TIP3 H170197 4.623 10.508 9.282 -3.3119 0.7761 -1.8761 + 4935TIP3 H270198 4.599 10.572 9.417 -0.0844 0.6117 -1.1470 + 4936TIP3 OH270199 1.952 5.006 11.483 0.5706 0.2909 0.2025 + 4936TIP3 H170200 2.004 4.959 11.418 0.4892 -0.1083 0.4184 + 4936TIP3 H270201 1.877 5.039 11.435 0.8225 0.5311 -0.0295 + 4937TIP3 OH270202 0.411 8.442 14.629 0.7455 -0.0719 0.3912 + 4937TIP3 H170203 0.453 8.518 14.588 -0.0202 -0.2614 -0.7971 + 4937TIP3 H270204 0.446 8.367 14.581 0.0991 -0.3317 0.3223 + 4938TIP3 OH270205 10.723 9.034 7.707 -0.0439 -0.2515 0.7205 + 4938TIP3 H170206 10.707 9.006 7.798 0.8421 0.6474 1.1753 + 4938TIP3 H270207 10.692 8.960 7.654 1.3125 -1.7108 1.8310 + 4939TIP3 OH270208 10.135 1.810 11.338 0.3355 0.0616 0.2554 + 4939TIP3 H170209 10.041 1.818 11.322 0.4128 -0.0036 -0.2615 + 4939TIP3 H270210 10.151 1.716 11.344 0.6027 -0.0227 -1.2445 + 4940TIP3 OH270211 10.227 1.013 15.309 -0.3816 0.3277 0.1981 + 4940TIP3 H170212 10.141 0.970 15.303 -0.3666 -0.1094 2.2854 + 4940TIP3 H270213 10.286 0.954 15.262 -1.1658 0.5556 -1.1347 + 4941TIP3 OH270214 4.940 5.326 8.353 0.2961 0.0853 0.7229 + 4941TIP3 H170215 5.016 5.273 8.331 -0.0927 -1.3372 2.5748 + 4941TIP3 H270216 4.972 5.416 8.353 1.3364 -0.2440 -0.9659 + 4942TIP3 OH270217 1.896 3.278 15.550 0.8262 0.0729 0.1173 + 4942TIP3 H170218 1.920 3.359 15.595 -0.3785 0.6818 -0.2641 + 4942TIP3 H270219 1.800 3.275 15.557 0.8205 -1.0718 -0.2903 + 4943TIP3 OH270220 4.368 2.900 13.964 -0.0719 -0.0703 0.6996 + 4943TIP3 H170221 4.311 2.920 13.890 -1.3143 -0.1704 1.6036 + 4943TIP3 H270222 4.447 2.951 13.948 -0.1785 -0.3587 -0.8587 + 4944TIP3 OH270223 11.524 4.139 13.425 0.1833 -0.1923 -0.3959 + 4944TIP3 H170224 11.496 4.170 13.510 -0.3475 -1.9862 0.1307 + 4944TIP3 H270225 11.585 4.206 13.393 -2.1252 2.1998 -0.1398 + 4945TIP3 OH270226 10.690 8.009 15.156 0.2242 0.8317 -0.4693 + 4945TIP3 H170227 10.738 8.047 15.082 -0.4716 -1.1937 -2.0502 + 4945TIP3 H270228 10.623 8.074 15.177 0.9020 1.7731 -1.0959 + 4946TIP3 OH270229 5.231 2.168 13.766 -0.0258 -0.0898 -0.2716 + 4946TIP3 H170230 5.259 2.252 13.801 -1.0759 0.0932 0.1580 + 4946TIP3 H270231 5.303 2.108 13.787 0.2332 0.4534 0.4154 + 4947TIP3 OH270232 4.484 3.436 10.328 -0.4320 0.5220 -0.2380 + 4947TIP3 H170233 4.460 3.378 10.401 2.2551 -0.1554 0.2208 + 4947TIP3 H270234 4.516 3.516 10.370 1.7472 -0.1165 -0.5623 + 4948TIP3 OH270235 1.882 7.094 12.760 0.2750 -0.0058 -0.7529 + 4948TIP3 H170236 1.943 7.165 12.744 -0.5997 0.7066 -1.0133 + 4948TIP3 H270237 1.819 7.129 12.823 0.9242 -1.1970 0.6161 + 4949TIP3 OH270238 5.933 -0.025 17.580 -0.3690 -0.1330 0.6607 + 4949TIP3 H170239 5.922 0.068 17.598 -1.5749 0.2213 -1.5788 + 4949TIP3 H270240 5.951 -0.030 17.486 -0.0659 -2.1654 0.7590 + 4950TIP3 OH270241 7.075 9.313 8.887 0.0686 -0.2545 0.4532 + 4950TIP3 H170242 7.019 9.236 8.900 1.6525 -1.6006 -0.2470 + 4950TIP3 H270243 7.149 9.280 8.836 0.2441 2.0225 -0.8982 + 4951TIP3 OH270244 11.313 9.511 13.553 0.1503 0.3096 -0.2381 + 4951TIP3 H170245 11.273 9.598 13.545 1.5945 1.1344 0.9299 + 4951TIP3 H270246 11.408 9.528 13.548 0.4365 -1.3612 -1.2238 + 4952TIP3 OH270247 9.875 1.812 11.844 0.2056 0.4918 0.0054 + 4952TIP3 H170248 9.874 1.907 11.852 -1.4790 0.4652 0.5068 + 4952TIP3 H270249 9.882 1.796 11.749 1.3013 1.0771 -0.0272 + 4953TIP3 OH270250 5.903 9.490 16.682 0.3100 0.3614 0.2621 + 4953TIP3 H170251 5.919 9.396 16.686 -0.8959 0.1786 2.0962 + 4953TIP3 H270252 5.878 9.506 16.591 2.2868 -0.7308 -0.5465 + 4954TIP3 OH270253 5.455 4.305 10.582 -0.7167 -0.4102 -0.2870 + 4954TIP3 H170254 5.544 4.339 10.569 0.3804 -1.8875 2.5757 + 4954TIP3 H270255 5.444 4.241 10.511 0.2891 0.1448 -0.9823 + 4955TIP3 OH270256 3.416 7.663 14.437 0.0732 0.3625 0.1977 + 4955TIP3 H170257 3.368 7.744 14.454 0.2181 0.7058 -0.9642 + 4955TIP3 H270258 3.508 7.689 14.439 0.1733 -0.0046 0.9154 + 4956TIP3 OH270259 7.839 11.343 10.051 0.2761 0.0901 0.5105 + 4956TIP3 H170260 7.828 11.392 10.132 0.9249 -1.3179 1.4926 + 4956TIP3 H270261 7.932 11.321 10.048 -0.1158 -1.8334 0.6254 + 4957TIP3 OH270262 7.700 2.849 15.858 0.0076 -0.0479 0.1962 + 4957TIP3 H170263 7.710 2.840 15.952 0.9370 -2.1902 -0.0293 + 4957TIP3 H270264 7.685 2.942 15.843 0.2729 0.3930 2.4078 + 4958TIP3 OH270265 4.794 2.392 13.646 0.0742 0.2069 0.1985 + 4958TIP3 H170266 4.885 2.418 13.659 -0.4376 1.4011 1.7580 + 4958TIP3 H270267 4.776 2.330 13.717 0.0632 -1.1512 -0.9630 + 4959TIP3 OH270268 9.807 10.730 9.231 0.2780 -0.4152 -0.1280 + 4959TIP3 H170269 9.896 10.705 9.209 0.5541 -0.9135 1.3865 + 4959TIP3 H270270 9.816 10.784 9.310 -0.6873 0.4498 -0.5772 + 4960TIP3 OH270271 2.776 8.259 15.444 -0.6440 0.1361 -0.1135 + 4960TIP3 H170272 2.752 8.169 15.466 0.1082 -0.2124 -0.6532 + 4960TIP3 H270273 2.850 8.279 15.501 -1.1164 0.6018 0.3542 + 4961TIP3 OH270274 5.334 0.182 14.349 0.0506 0.2244 -0.1523 + 4961TIP3 H170275 5.307 0.118 14.415 -0.1427 -0.1782 -0.6106 + 4961TIP3 H270276 5.257 0.194 14.294 0.3605 0.1505 -0.6180 + 4962TIP3 OH270277 5.611 1.066 12.901 -0.5863 -0.4537 -0.4695 + 4962TIP3 H170278 5.702 1.046 12.878 -0.5897 -0.8773 -0.1363 + 4962TIP3 H270279 5.611 1.159 12.921 -0.0273 -0.6283 0.4260 + 4963TIP3 OH270280 10.026 5.547 10.843 0.0769 -0.3239 0.8452 + 4963TIP3 H170281 10.114 5.513 10.857 1.4783 2.2541 -0.7382 + 4963TIP3 H270282 9.978 5.475 10.802 1.4864 -1.7344 1.5884 + 4964TIP3 OH270283 10.077 2.586 13.592 -0.0833 -0.3152 0.2817 + 4964TIP3 H170284 10.024 2.619 13.519 -0.5966 -1.2248 0.2245 + 4964TIP3 H270285 10.123 2.663 13.625 0.0224 0.1470 -0.8873 + 4965TIP3 OH270286 5.288 4.380 11.002 -0.0586 -0.2160 -0.0149 + 4965TIP3 H170287 5.304 4.335 11.085 -0.4120 0.6562 0.5378 + 4965TIP3 H270288 5.335 4.328 10.937 1.2907 -0.1984 0.9186 + 4966TIP3 OH270289 3.041 3.974 10.364 -0.2139 0.1737 0.1574 + 4966TIP3 H170290 3.128 4.007 10.341 -0.4322 0.4516 -0.2777 + 4966TIP3 H270291 2.985 4.052 10.363 0.0813 0.5598 3.3845 + 4967TIP3 OH270292 6.812 10.548 8.135 -0.4446 0.4558 -0.0786 + 4967TIP3 H170293 6.760 10.468 8.135 -1.0004 0.8097 -0.3021 + 4967TIP3 H270294 6.756 10.614 8.177 1.3614 -0.0921 3.5884 + 4968TIP3 OH270295 8.666 2.552 14.159 -0.0956 0.1722 0.5612 + 4968TIP3 H170296 8.593 2.507 14.203 0.1130 0.2030 0.9441 + 4968TIP3 H270297 8.741 2.539 14.218 -0.1402 1.4460 0.9317 + 4969TIP3 OH270298 11.380 2.789 7.809 -0.1492 0.0855 -0.0047 + 4969TIP3 H170299 11.443 2.727 7.845 -1.1792 -0.4683 0.9048 + 4969TIP3 H270300 11.412 2.808 7.721 1.4020 0.0029 0.5101 + 4970TIP3 OH270301 6.420 6.716 10.165 -0.2134 0.5304 0.4366 + 4970TIP3 H170302 6.484 6.712 10.236 0.7178 -0.1900 -0.4164 + 4970TIP3 H270303 6.335 6.723 10.210 0.0781 -2.6146 1.7204 + 4971TIP3 OH270304 3.402 11.652 8.508 -0.0381 -0.0223 0.2297 + 4971TIP3 H170305 3.351 11.699 8.442 2.2609 0.4147 -1.3445 + 4971TIP3 H270306 3.347 11.577 8.533 -0.7961 -0.4735 -2.5371 + 4972TIP3 OH270307 7.177 0.245 14.074 -0.2065 0.2478 -0.2547 + 4972TIP3 H170308 7.238 0.186 14.029 2.8386 -0.6461 4.3689 + 4972TIP3 H270309 7.202 0.332 14.043 1.3393 -0.3361 -0.7791 + 4973TIP3 OH270310 1.285 5.928 9.859 -0.8246 0.3977 0.0395 + 4973TIP3 H170311 1.280 5.833 9.862 -2.6880 0.4435 2.9347 + 4973TIP3 H270312 1.335 5.952 9.937 -1.3928 1.7861 0.0146 + 4974TIP3 OH270313 3.433 11.181 15.013 -0.3997 0.3075 0.9951 + 4974TIP3 H170314 3.510 11.125 15.001 -0.8239 -0.2011 0.5319 + 4974TIP3 H270315 3.467 11.263 15.046 0.3600 0.1399 0.6481 + 4975TIP3 OH270316 7.127 2.611 9.069 -0.0183 0.0133 0.1753 + 4975TIP3 H170317 7.072 2.687 9.088 0.0665 0.0305 0.3510 + 4975TIP3 H270318 7.127 2.560 9.150 -1.3644 -0.9951 -0.4144 + 4976TIP3 OH270319 9.324 7.156 14.521 -0.3790 0.0548 0.3823 + 4976TIP3 H170320 9.410 7.182 14.487 -0.7243 -1.0754 -1.4943 + 4976TIP3 H270321 9.286 7.238 14.554 0.5854 0.9741 -0.6931 + 4977TIP3 OH270322 3.844 2.046 9.896 0.4032 0.0898 -0.1056 + 4977TIP3 H170323 3.883 2.118 9.945 -0.9211 -1.1245 3.0053 + 4977TIP3 H270324 3.918 2.003 9.853 1.9655 0.3951 2.0880 + 4978TIP3 OH270325 9.458 9.882 10.951 0.0114 -0.5536 -0.5844 + 4978TIP3 H170326 9.507 9.892 11.033 2.5248 -1.0465 -1.9021 + 4978TIP3 H270327 9.377 9.839 10.976 -0.3703 1.3990 1.9260 + 4979TIP3 OH270328 7.924 11.398 10.475 -0.2193 -0.1500 0.0601 + 4979TIP3 H170329 7.866 11.366 10.544 -2.5244 -1.2588 -2.2199 + 4979TIP3 H270330 7.953 11.484 10.505 -0.3165 -0.9815 2.7809 + 4980TIP3 OH270331 1.209 2.426 13.399 -0.3516 0.3575 -0.0472 + 4980TIP3 H170332 1.225 2.515 13.370 2.1823 0.5053 1.4365 + 4980TIP3 H270333 1.281 2.375 13.361 -1.4717 -0.9973 -0.4685 + 4981TIP3 OH270334 5.085 8.266 9.015 -0.8923 -0.5435 -0.0690 + 4981TIP3 H170335 5.024 8.339 9.023 1.0281 1.0544 0.8570 + 4981TIP3 H270336 5.105 8.262 8.921 1.1891 2.1317 0.1504 + 4982TIP3 OH270337 10.577 6.282 14.807 -0.0100 0.1480 0.5338 + 4982TIP3 H170338 10.522 6.244 14.739 -0.2679 0.0777 0.7784 + 4982TIP3 H270339 10.666 6.254 14.785 -0.3665 -2.0921 1.6832 + 4983TIP3 OH270340 2.365 6.661 12.537 0.5571 0.3221 -0.5908 + 4983TIP3 H170341 2.434 6.725 12.523 3.2736 -2.4872 -1.0930 + 4983TIP3 H270342 2.355 6.655 12.632 -0.7686 2.3684 -0.5336 + 4984TIP3 OH270343 11.110 11.698 13.673 -0.3025 0.2025 0.2319 + 4984TIP3 H170344 11.106 11.603 13.668 1.4326 0.1530 -1.5806 + 4984TIP3 H270345 11.168 11.716 13.747 1.0343 -0.2380 -0.6823 + 4985TIP3 OH270346 8.782 11.142 13.724 -0.0811 -0.5631 0.3994 + 4985TIP3 H170347 8.862 11.153 13.776 0.5090 -0.8040 -0.4282 + 4985TIP3 H270348 8.786 11.051 13.694 -0.0738 -0.2513 -0.5810 + 4986TIP3 OH270349 5.654 2.643 14.081 0.2139 -0.2502 0.0022 + 4986TIP3 H170350 5.744 2.651 14.110 0.1158 0.6206 0.0802 + 4986TIP3 H270351 5.647 2.700 14.005 0.2342 -1.8330 -1.2174 + 4987TIP3 OH270352 8.716 2.896 14.992 0.6504 -0.2592 0.3719 + 4987TIP3 H170353 8.714 2.806 14.959 1.0168 -0.5456 1.1056 + 4987TIP3 H270354 8.648 2.941 14.942 -0.8838 -1.4250 1.2974 + 4988TIP3 OH270355 9.734 5.299 12.105 0.3718 -0.4167 0.1512 + 4988TIP3 H170356 9.732 5.271 12.013 -1.2754 -0.9498 0.3077 + 4988TIP3 H270357 9.769 5.388 12.103 0.0979 -0.3242 -1.0270 + 4989TIP3 OH270358 5.936 0.024 9.621 -0.1302 0.0554 0.4906 + 4989TIP3 H170359 5.976 0.025 9.707 0.3128 1.1546 0.2807 + 4989TIP3 H270360 5.996 -0.028 9.567 -0.8842 -1.4402 1.0451 + 4990TIP3 OH270361 6.021 8.094 13.477 0.2063 -0.0661 0.3682 + 4990TIP3 H170362 6.029 8.150 13.400 2.9051 0.5908 1.0514 + 4990TIP3 H270363 5.942 8.126 13.521 -0.7222 0.3138 -1.4558 + 4991TIP3 OH270364 7.204 9.802 9.032 -0.6100 -0.5515 -0.2014 + 4991TIP3 H170365 7.260 9.879 9.037 0.0319 -0.9565 -0.9326 + 4991TIP3 H270366 7.163 9.796 9.118 0.4627 -0.2407 0.3522 + 4992TIP3 OH270367 1.089 10.157 9.650 -0.1093 0.1214 -0.4258 + 4992TIP3 H170368 1.032 10.233 9.639 0.7793 0.5152 -2.9939 + 4992TIP3 H270369 1.035 10.083 9.625 -0.4740 0.0635 0.4778 + 4993TIP3 OH270370 2.278 0.493 12.432 -0.4485 0.9816 0.2340 + 4993TIP3 H170371 2.331 0.571 12.447 0.3810 0.5654 -0.4092 + 4993TIP3 H270372 2.280 0.446 12.515 -0.5997 1.4257 0.4964 + 4994TIP3 OH270373 3.547 5.884 12.730 -0.0588 0.0196 -0.6237 + 4994TIP3 H170374 3.563 5.964 12.679 0.7271 -0.9219 -1.8971 + 4994TIP3 H270375 3.521 5.916 12.816 3.1243 1.6955 -0.1311 + 4995TIP3 OH270376 4.912 7.604 8.635 -0.0324 0.7417 -0.5908 + 4995TIP3 H170377 4.875 7.659 8.705 -1.6226 -0.4223 -0.4641 + 4995TIP3 H270378 4.924 7.664 8.562 -0.1297 1.6005 0.0740 + 4996TIP3 OH270379 6.348 9.693 7.761 -0.6189 0.1966 0.2662 + 4996TIP3 H170380 6.367 9.604 7.731 0.7264 0.4075 0.4411 + 4996TIP3 H270381 6.426 9.720 7.809 -0.8540 1.6299 -0.1044 + 4997TIP3 OH270382 0.079 6.239 12.282 -0.4601 0.0677 0.0286 + 4997TIP3 H170383 0.136 6.173 12.242 0.8486 1.5812 -0.7381 + 4997TIP3 H270384 0.046 6.290 12.208 -3.1279 -0.9256 0.4339 + 4998TIP3 OH270385 6.848 9.452 13.302 0.0428 -0.2546 -0.1673 + 4998TIP3 H170386 6.756 9.473 13.286 -0.1931 -0.2242 1.0696 + 4998TIP3 H270387 6.855 9.358 13.283 -0.6698 -0.6436 1.3327 + 4999TIP3 OH270388 0.401 7.848 11.653 0.3152 0.2572 0.4224 + 4999TIP3 H170389 0.465 7.870 11.584 0.3575 -0.6838 0.1500 + 4999TIP3 H270390 0.320 7.831 11.605 0.2506 -0.0397 0.6373 + 5000TIP3 OH270391 0.715 5.937 14.919 0.3841 0.3244 0.4230 + 5000TIP3 H170392 0.700 5.882 14.997 -1.2225 0.1875 0.0413 + 5000TIP3 H270393 0.784 5.891 14.871 -0.0609 -0.7151 0.7403 + 5001TIP3 OH270394 6.499 11.216 16.234 0.8529 0.8407 -0.1493 + 5001TIP3 H170395 6.430 11.273 16.266 -2.2414 -1.3378 -2.3607 + 5001TIP3 H270396 6.506 11.146 16.299 1.9528 1.6934 0.6875 + 5002TIP3 OH270397 3.526 0.967 14.670 0.4759 0.0478 -0.1473 + 5002TIP3 H170398 3.481 1.042 14.709 -0.5790 -1.6440 2.1405 + 5002TIP3 H270399 3.474 0.945 14.593 1.1906 1.9962 -1.2553 + 5003TIP3 OH270400 7.665 0.631 12.569 0.1259 -0.2907 -0.1124 + 5003TIP3 H170401 7.667 0.548 12.521 -0.0014 0.0015 -0.6314 + 5003TIP3 H270402 7.756 0.645 12.597 -0.3282 -2.0797 2.5963 + 5004TIP3 OH270403 9.902 1.994 9.889 0.0162 0.1864 -0.4025 + 5004TIP3 H170404 9.872 1.944 9.965 1.8096 1.5809 1.3365 + 5004TIP3 H270405 9.822 2.016 9.841 -1.1319 -1.0883 0.8338 + 5005TIP3 OH270406 9.843 5.657 11.856 0.3541 0.2143 0.0320 + 5005TIP3 H170407 9.773 5.614 11.806 0.1072 2.2072 -1.4384 + 5005TIP3 H270408 9.811 5.746 11.870 2.2310 0.9171 0.0722 + 5006TIP3 OH270409 9.097 3.065 13.202 0.7265 -0.0339 -0.0335 + 5006TIP3 H170410 9.160 3.062 13.274 0.9317 -1.6748 -0.2471 + 5006TIP3 H270411 9.013 3.049 13.244 0.4567 1.7740 0.1972 + 5007TIP3 OH270412 4.557 0.735 7.785 -0.0879 0.7074 0.5967 + 5007TIP3 H170413 4.628 0.786 7.747 0.9409 1.0968 2.8700 + 5007TIP3 H270414 4.600 0.658 7.822 -1.0257 0.3589 0.9922 + 5008TIP3 OH270415 10.986 0.034 15.909 0.1297 0.0861 -0.5795 + 5008TIP3 H170416 11.012 -0.052 15.876 1.1872 0.0960 0.1965 + 5008TIP3 H270417 11.061 0.064 15.960 -0.5937 1.0628 -0.0646 + 5009TIP3 OH270418 4.951 10.063 11.568 -0.2513 0.4337 0.3064 + 5009TIP3 H170419 5.009 10.103 11.503 1.1540 -1.7345 0.1090 + 5009TIP3 H270420 4.928 10.135 11.626 2.2105 1.5475 0.0573 + 5010TIP3 OH270421 6.515 5.789 7.947 0.1988 -0.1702 -0.2239 + 5010TIP3 H170422 6.556 5.739 8.018 -1.7813 -1.9895 -0.2771 + 5010TIP3 H270423 6.492 5.873 7.987 0.3755 -0.6376 0.8850 + 5011TIP3 OH270424 8.057 4.750 12.966 -0.4438 0.4711 0.1270 + 5011TIP3 H170425 8.124 4.763 12.899 2.8597 -3.5627 2.0986 + 5011TIP3 H270426 8.011 4.670 12.939 1.8254 -2.0326 2.8200 + 5012TIP3 OH270427 11.504 10.269 11.834 -0.0616 -0.5000 0.3589 + 5012TIP3 H170428 11.536 10.351 11.869 2.1662 -1.4949 0.8240 + 5012TIP3 H270429 11.410 10.270 11.852 -0.0285 1.7544 0.6568 + 5013TIP3 OH270430 10.642 2.610 10.573 -0.0441 0.4587 0.0171 + 5013TIP3 H170431 10.631 2.687 10.629 -0.3142 0.3224 0.1542 + 5013TIP3 H270432 10.731 2.580 10.590 -0.0638 0.5256 0.2390 + 5014TIP3 OH270433 1.323 6.381 9.731 0.6222 0.4063 0.1169 + 5014TIP3 H170434 1.314 6.292 9.699 -2.1722 1.2440 -1.8212 + 5014TIP3 H270435 1.337 6.372 9.825 1.8961 -2.0395 -0.2321 + 5015TIP3 OH270436 9.518 8.590 14.433 -0.5167 0.1528 -0.3244 + 5015TIP3 H170437 9.445 8.620 14.378 -0.3041 1.5283 0.0831 + 5015TIP3 H270438 9.587 8.655 14.417 0.7270 -1.2570 -0.8835 + 5016TIP3 OH270439 2.151 1.834 8.797 -0.0086 -0.0501 0.3408 + 5016TIP3 H170440 2.089 1.841 8.869 1.7199 -0.5230 1.9581 + 5016TIP3 H270441 2.152 1.920 8.756 -0.6399 0.3754 1.2090 + 5017TIP3 OH270442 3.580 1.838 13.937 -0.1640 0.0957 0.3448 + 5017TIP3 H170443 3.546 1.757 13.899 1.1158 0.3615 -1.5681 + 5017TIP3 H270444 3.577 1.901 13.864 1.5947 0.9158 0.9261 + 5018TIP3 OH270445 0.956 3.373 15.502 -0.3334 0.2373 0.2921 + 5018TIP3 H170446 0.862 3.360 15.510 0.0293 -2.1725 1.6668 + 5018TIP3 H270447 0.987 3.383 15.592 0.7213 1.2094 -0.1521 + 5019TIP3 OH270448 3.288 4.023 9.589 0.3824 0.3745 0.3289 + 5019TIP3 H170449 3.223 3.953 9.588 0.8859 -0.1555 1.9974 + 5019TIP3 H270450 3.314 4.034 9.497 1.8784 -3.1053 0.2166 + 5020TIP3 OH270451 2.818 6.655 8.753 -0.6092 0.2784 0.3907 + 5020TIP3 H170452 2.898 6.604 8.748 -0.1099 1.1370 -1.1153 + 5020TIP3 H270453 2.842 6.741 8.717 -2.3814 0.2967 -0.8897 + 5021TIP3 OH270454 6.444 9.264 9.399 0.1628 -0.1031 -0.2543 + 5021TIP3 H170455 6.349 9.265 9.385 0.1121 1.5104 0.0240 + 5021TIP3 H270456 6.468 9.171 9.395 -1.4830 -0.5716 0.0739 + 5022TIP3 OH270457 6.183 4.107 14.104 -0.2244 -0.2742 -0.0680 + 5022TIP3 H170458 6.224 4.027 14.138 -2.1964 -1.2750 0.0633 + 5022TIP3 H270459 6.149 4.082 14.018 1.3761 1.1937 -1.2023 + 5023TIP3 OH270460 8.383 8.169 15.566 -0.8430 0.2247 0.2685 + 5023TIP3 H170461 8.310 8.107 15.565 -2.1906 1.6584 -2.3229 + 5023TIP3 H270462 8.431 8.149 15.646 -2.8292 -2.2249 0.9757 + 5024TIP3 OH270463 8.497 3.810 13.265 0.3280 -0.0878 -0.3622 + 5024TIP3 H170464 8.437 3.814 13.190 0.1733 -0.1452 -0.2418 + 5024TIP3 H270465 8.527 3.900 13.276 2.1406 -0.4255 -1.9266 + 5025TIP3 OH270466 7.872 0.209 12.604 -0.2531 0.2728 -0.2223 + 5025TIP3 H170467 7.869 0.281 12.666 1.7450 0.1780 0.0607 + 5025TIP3 H270468 7.965 0.185 12.599 -0.5355 -0.6799 -2.1395 + 5026TIP3 OH270469 6.971 11.337 14.257 -0.3139 -0.5453 0.4036 + 5026TIP3 H170470 6.930 11.418 14.288 1.1040 0.0832 0.7449 + 5026TIP3 H270471 6.968 11.343 14.162 -1.6449 -0.8629 0.4147 + 5027TIP3 OH270472 5.094 8.163 7.202 0.2608 -0.7934 -0.1027 + 5027TIP3 H170473 5.135 8.089 7.156 0.2564 -1.1463 0.4464 + 5027TIP3 H270474 5.166 8.204 7.250 0.0290 -1.2435 0.6396 + 5028TIP3 OH270475 9.085 3.191 11.510 0.4249 0.3730 0.3039 + 5028TIP3 H170476 9.027 3.219 11.439 1.2058 1.3416 0.0174 + 5028TIP3 H270477 9.133 3.271 11.534 0.0813 0.0888 2.0174 + 5029TIP3 OH270478 4.944 7.805 8.406 0.8648 0.1865 -0.5331 + 5029TIP3 H170479 5.028 7.813 8.359 0.5935 0.3949 -0.9960 + 5029TIP3 H270480 4.910 7.894 8.408 0.7708 0.1409 -0.1261 + 5030TIP3 OH270481 2.460 5.955 12.263 -0.1300 0.0641 0.1759 + 5030TIP3 H170482 2.553 5.936 12.267 -0.5290 -2.4330 -0.3675 + 5030TIP3 H270483 2.448 5.997 12.177 0.2331 -1.7932 -0.8422 + 5031TIP3 OH270484 5.215 0.474 9.182 0.3760 0.7705 -0.0303 + 5031TIP3 H170485 5.255 0.522 9.109 0.6552 -1.1349 -1.2279 + 5031TIP3 H270486 5.283 0.412 9.209 -0.5227 -0.0835 0.3107 + 5032TIP3 OH270487 4.490 0.852 9.925 0.4387 0.1763 0.3916 + 5032TIP3 H170488 4.474 0.909 10.000 0.8451 -0.6716 1.1470 + 5032TIP3 H270489 4.549 0.901 9.869 0.0265 0.8730 0.5608 + 5033TIP3 OH270490 5.469 6.878 14.390 -0.2539 -0.3103 -0.2534 + 5033TIP3 H170491 5.474 6.946 14.323 1.1459 -0.1082 0.0189 + 5033TIP3 H270492 5.547 6.826 14.377 0.7056 0.4475 1.9391 + 5034TIP3 OH270493 1.168 10.598 13.556 -0.4551 -0.3906 0.0504 + 5034TIP3 H170494 1.258 10.573 13.535 0.3144 2.3595 -0.3957 + 5034TIP3 H270495 1.165 10.600 13.651 0.4827 1.0190 0.0740 + 5035TIP3 OH270496 3.949 6.476 10.325 -0.0479 0.1050 0.8697 + 5035TIP3 H170497 3.944 6.506 10.234 -1.1790 0.1765 0.9352 + 5035TIP3 H270498 3.908 6.546 10.375 -1.1842 -0.7745 1.2102 + 5036TIP3 OH270499 10.646 0.153 14.573 0.0874 0.0624 -0.7970 + 5036TIP3 H170500 10.741 0.166 14.581 0.1366 -0.5169 -0.3101 + 5036TIP3 H270501 10.618 0.131 14.662 -0.3352 -0.7747 -1.1234 + 5037TIP3 OH270502 6.790 3.827 9.083 0.2427 0.3550 -0.1906 + 5037TIP3 H170503 6.752 3.911 9.108 -2.0643 -0.8777 0.7500 + 5037TIP3 H270504 6.839 3.798 9.160 -0.2644 0.1430 0.0552 + 5038TIP3 OH270505 2.961 3.487 12.254 0.0117 -0.0534 0.2509 + 5038TIP3 H170506 2.873 3.479 12.291 0.5056 -1.5710 1.1711 + 5038TIP3 H270507 2.980 3.581 12.258 -1.1991 0.1843 0.8937 + 5039TIP3 OH270508 11.176 10.211 13.278 0.6158 -0.4608 0.6169 + 5039TIP3 H170509 11.156 10.140 13.217 1.4465 -0.2072 0.0283 + 5039TIP3 H270510 11.269 10.202 13.296 0.5837 0.0685 1.0701 + 5040TIP3 OH270511 1.002 0.245 13.937 -0.1981 0.0142 -0.1441 + 5040TIP3 H170512 1.009 0.204 13.851 0.0718 -0.3446 0.0462 + 5040TIP3 H270513 0.974 0.174 13.995 -1.7865 0.5734 -0.1946 + 5041TIP3 OH270514 8.847 3.357 10.611 0.2828 0.3248 -0.0322 + 5041TIP3 H170515 8.910 3.292 10.582 -1.1261 -0.3917 -1.6557 + 5041TIP3 H270516 8.788 3.369 10.537 -0.1327 2.6961 0.5772 + 5042TIP3 OH270517 5.757 5.933 11.130 -0.3736 0.3771 0.3979 + 5042TIP3 H170518 5.834 5.912 11.077 -0.8973 -2.1850 0.5066 + 5042TIP3 H270519 5.722 6.013 11.091 0.1820 -0.5303 -2.1559 + 5043TIP3 OH270520 10.350 4.240 13.038 0.1086 0.5390 0.4329 + 5043TIP3 H170521 10.297 4.171 13.078 1.7290 -0.0775 1.6357 + 5043TIP3 H270522 10.380 4.202 12.956 -2.0282 1.2517 -0.7297 + 5044TIP3 OH270523 2.467 4.108 8.286 -0.3666 -0.0379 0.1625 + 5044TIP3 H170524 2.469 4.203 8.299 0.4462 -0.2494 1.8466 + 5044TIP3 H270525 2.504 4.095 8.199 -1.7616 1.2461 -0.6844 + 5045TIP3 OH270526 6.211 1.307 11.974 0.3318 -0.3347 -0.9484 + 5045TIP3 H170527 6.124 1.276 11.947 0.2259 0.4232 -1.5149 + 5045TIP3 H270528 6.198 1.338 12.064 -0.0970 0.2002 -1.1897 + 5046TIP3 OH270529 6.230 4.258 15.528 0.1635 -0.0262 0.0525 + 5046TIP3 H170530 6.164 4.193 15.507 0.1626 0.1826 -0.6422 + 5046TIP3 H270531 6.257 4.238 15.617 1.9452 -2.5376 -0.9448 + 5047TIP3 OH270532 8.540 1.879 15.254 -0.2935 -0.4879 0.2614 + 5047TIP3 H170533 8.562 1.952 15.312 -0.1143 -0.8683 0.6754 + 5047TIP3 H270534 8.454 1.849 15.284 -0.7115 0.0293 -0.3913 + 5048TIP3 OH270535 10.683 9.805 9.048 0.4463 -0.0228 -0.2525 + 5048TIP3 H170536 10.608 9.860 9.070 -1.6220 -3.0687 0.9779 + 5048TIP3 H270537 10.683 9.801 8.952 -0.8749 0.1670 -0.2754 + 5049TIP3 OH270538 5.620 7.616 14.540 0.3336 -0.0342 -0.7982 + 5049TIP3 H170539 5.703 7.608 14.586 0.4699 -2.1375 -1.3286 + 5049TIP3 H270540 5.558 7.562 14.590 -1.1624 2.5877 0.4014 + 5050TIP3 OH270541 10.721 5.452 10.195 -0.1638 -0.2012 -0.2859 + 5050TIP3 H170542 10.754 5.364 10.177 -1.8752 -1.4749 2.1994 + 5050TIP3 H270543 10.632 5.452 10.161 -1.5570 -0.8851 2.9970 + 5051TIP3 OH270544 5.501 4.710 14.336 0.0097 -0.2453 -0.3190 + 5051TIP3 H170545 5.541 4.794 14.311 -0.1698 0.5370 1.8153 + 5051TIP3 H270546 5.562 4.672 14.399 -0.4755 -1.1645 -0.3925 + 5052TIP3 OH270547 10.526 3.129 14.074 0.7564 -0.1511 0.1593 + 5052TIP3 H170548 10.474 3.049 14.065 1.6627 -0.7511 0.0744 + 5052TIP3 H270549 10.587 3.109 14.145 -0.3240 1.2185 1.5298 + 5053TIP3 OH270550 7.320 1.685 9.791 -0.3937 -0.4482 -0.6903 + 5053TIP3 H170551 7.402 1.637 9.787 -0.1795 -0.0934 -0.6608 + 5053TIP3 H270552 7.307 1.702 9.885 -1.0545 -1.4276 -0.5864 + 5054TIP3 OH270553 3.976 4.217 9.411 -0.0434 0.7273 -0.1969 + 5054TIP3 H170554 3.919 4.248 9.340 -0.3099 0.3947 -0.1264 + 5054TIP3 H270555 4.065 4.221 9.374 -0.1716 0.6483 -0.5145 + 5055TIP3 OH270556 2.188 4.998 11.020 0.0747 0.5506 0.0623 + 5055TIP3 H170557 2.266 5.036 10.978 -0.3805 1.4205 -0.0121 + 5055TIP3 H270558 2.219 4.915 11.056 1.6272 1.8785 2.0278 + 5056TIP3 OH270559 9.245 5.356 12.484 0.3173 0.0443 -0.4892 + 5056TIP3 H170560 9.149 5.347 12.485 0.3003 0.2214 0.2092 + 5056TIP3 H270561 9.271 5.325 12.398 -0.4340 0.6327 -0.9379 + 5057TIP3 OH270562 5.438 1.664 15.060 -0.0204 -0.1885 0.2684 + 5057TIP3 H170563 5.392 1.747 15.047 1.4767 0.6148 -0.2329 + 5057TIP3 H270564 5.467 1.667 15.151 0.4506 0.0839 0.1155 + 5058TIP3 OH270565 0.368 9.279 8.995 -0.2252 0.1370 0.2156 + 5058TIP3 H170566 0.412 9.364 8.988 0.1246 -0.1041 -0.6307 + 5058TIP3 H270567 0.440 9.216 9.004 -0.4708 -0.1120 0.4568 + 5059TIP3 OH270568 0.802 1.150 11.768 -0.0470 0.8243 0.2000 + 5059TIP3 H170569 0.746 1.134 11.692 0.4769 0.1989 -0.0599 + 5059TIP3 H270570 0.752 1.113 11.842 -0.1939 0.7158 0.0469 + 5060TIP3 OH270571 2.940 1.849 10.774 0.1849 -0.1806 -0.4992 + 5060TIP3 H170572 2.941 1.760 10.740 1.2856 -1.2234 1.9993 + 5060TIP3 H270573 2.874 1.848 10.844 -0.9227 1.4474 -1.4369 + 5061TIP3 OH270574 3.133 2.734 8.092 -0.2252 -0.4162 -0.3481 + 5061TIP3 H170575 3.067 2.670 8.122 -0.0194 0.2028 1.5547 + 5061TIP3 H270576 3.138 2.720 7.998 -1.2700 -2.1946 -0.1936 + 5062TIP3 OH270577 6.138 1.517 14.452 0.0264 0.2866 -0.5373 + 5062TIP3 H170578 6.090 1.599 14.469 2.7677 1.5636 2.0865 + 5062TIP3 H270579 6.213 1.544 14.399 0.0515 -0.8926 -1.1348 + 5063TIP3 OH270580 2.577 11.678 11.028 0.3854 -0.8751 0.0095 + 5063TIP3 H170581 2.530 11.595 11.037 0.9605 -1.3239 -1.0177 + 5063TIP3 H270582 2.518 11.732 10.975 0.3621 -0.9070 0.0025 + 5064TIP3 OH270583 8.025 11.284 10.252 0.0798 -0.3043 0.8134 + 5064TIP3 H170584 8.038 11.374 10.223 3.5541 -0.1349 2.4240 + 5064TIP3 H270585 7.995 11.292 10.343 3.7014 -0.5508 2.1934 + 5065TIP3 OH270586 6.096 5.521 9.734 0.1622 -0.2554 0.4313 + 5065TIP3 H170587 6.184 5.560 9.734 -0.4863 1.3209 -1.0168 + 5065TIP3 H270588 6.037 5.595 9.749 -0.9126 -1.4188 2.2200 + 5066TIP3 OH270589 6.675 4.423 13.500 0.0797 -0.2573 0.5594 + 5066TIP3 H170590 6.582 4.403 13.485 0.0391 0.2567 0.0964 + 5066TIP3 H270591 6.679 4.519 13.500 0.7238 -0.2774 -0.1207 + 5067TIP3 OH270592 3.421 2.929 11.938 -0.1414 -0.1297 -0.4918 + 5067TIP3 H170593 3.475 2.853 11.922 -0.6925 -0.1955 -2.2003 + 5067TIP3 H270594 3.335 2.893 11.960 0.0448 -0.0060 0.4766 + 5068TIP3 OH270595 10.971 8.164 9.377 -0.0837 0.3669 -0.2402 + 5068TIP3 H170596 11.055 8.198 9.346 1.0273 -1.0153 1.0461 + 5068TIP3 H270597 10.994 8.110 9.453 -2.0918 -0.5127 -0.1855 + 5069TIP3 OH270598 1.795 5.512 11.073 0.2806 0.3406 -0.6130 + 5069TIP3 H170599 1.777 5.603 11.050 -1.1450 0.4169 0.6718 + 5069TIP3 H270600 1.890 5.508 11.083 0.4949 1.3290 -2.0659 + 5070TIP3 OH270601 4.789 0.031 10.248 0.6305 0.0546 -0.2468 + 5070TIP3 H170602 4.702 -0.010 10.249 1.1948 -1.2756 2.0858 + 5070TIP3 H270603 4.780 0.106 10.307 1.6892 -1.7986 2.4845 + 5071TIP3 OH270604 2.742 6.019 8.837 0.0597 -0.0213 0.4034 + 5071TIP3 H170605 2.691 6.086 8.883 -0.3071 -0.2747 0.3639 + 5071TIP3 H270606 2.779 5.966 8.908 0.4401 0.2850 0.4383 + 5072TIP3 OH270607 6.431 -0.011 14.835 -0.2487 -0.1665 0.1575 + 5072TIP3 H170608 6.458 0.013 14.746 -0.1637 0.2702 0.2957 + 5072TIP3 H270609 6.507 0.008 14.889 -0.7351 0.8705 0.5143 + 5073TIP3 OH270610 6.130 5.229 14.454 -0.1892 0.2075 0.5814 + 5073TIP3 H170611 6.060 5.184 14.407 1.1706 -0.2064 -1.1445 + 5073TIP3 H270612 6.188 5.262 14.386 1.3510 0.4716 1.9409 + 5074TIP3 OH270613 1.162 4.506 10.635 0.9507 -0.1584 -0.2903 + 5074TIP3 H170614 1.229 4.438 10.634 1.0254 -0.0797 -0.8517 + 5074TIP3 H270615 1.094 4.475 10.576 -0.1655 -0.8702 1.2827 + 5075TIP3 OH270616 6.283 6.716 12.108 -0.0699 -0.4925 -0.5922 + 5075TIP3 H170617 6.299 6.810 12.096 -0.6672 -0.2095 0.6704 + 5075TIP3 H270618 6.223 6.693 12.037 -1.7009 0.6124 0.3505 + 5076TIP3 OH270619 0.222 11.444 11.076 -0.0590 0.6469 -0.3904 + 5076TIP3 H170620 0.179 11.526 11.102 1.4563 0.7068 2.2285 + 5076TIP3 H270621 0.159 11.376 11.098 0.4494 0.8396 1.8418 + 5077TIP3 OH270622 9.526 11.507 8.577 0.4158 0.2715 0.1199 + 5077TIP3 H170623 9.594 11.498 8.511 -0.7922 -0.4890 -1.0912 + 5077TIP3 H270624 9.500 11.417 8.596 -1.3848 0.5575 -0.7363 + 5078TIP3 OH270625 0.575 3.693 13.928 -0.2742 -0.2173 0.6702 + 5078TIP3 H170626 0.633 3.769 13.929 -0.0299 -0.3659 2.8029 + 5078TIP3 H270627 0.598 3.646 13.848 -0.1073 1.6772 -0.4606 + 5079TIP3 OH270628 5.544 7.189 11.604 0.1314 0.1187 1.0877 + 5079TIP3 H170629 5.464 7.203 11.653 -0.1422 2.3517 0.1316 + 5079TIP3 H270630 5.613 7.186 11.670 -0.5767 -0.3225 1.8142 + 5080TIP3 OH270631 7.244 9.230 13.965 -0.0962 0.5557 0.1330 + 5080TIP3 H170632 7.153 9.231 13.937 -0.6319 0.3934 1.7735 + 5080TIP3 H270633 7.241 9.200 14.056 1.6164 0.3207 0.1460 + 5081TIP3 OH270634 8.396 6.191 14.011 -0.3392 0.0476 -0.4280 + 5081TIP3 H170635 8.446 6.109 14.009 1.1718 0.9422 -0.6724 + 5081TIP3 H270636 8.412 6.231 13.926 -0.9881 0.6467 -0.2772 + 5082TIP3 OH270637 11.596 2.571 14.384 -0.0985 -0.2829 0.5155 + 5082TIP3 H170638 11.504 2.543 14.389 -0.3787 0.7660 2.3686 + 5082TIP3 H270639 11.596 2.658 14.425 1.3150 0.8821 -1.7747 + 5083TIP3 OH270640 1.602 3.463 12.436 -0.2446 0.0550 -0.2426 + 5083TIP3 H170641 1.569 3.546 12.472 -1.0571 -0.4932 0.3113 + 5083TIP3 H270642 1.643 3.419 12.510 0.0731 -0.0911 -0.5068 + 5084TIP3 OH270643 7.866 0.433 12.785 0.7727 0.4195 0.3259 + 5084TIP3 H170644 7.914 0.440 12.868 -0.6920 -0.6219 1.3306 + 5084TIP3 H270645 7.776 0.460 12.808 0.0574 -1.0719 -0.6226 + 5085TIP3 OH270646 11.227 3.943 11.229 -0.7520 -0.2952 0.4659 + 5085TIP3 H170647 11.181 3.958 11.312 -0.2224 -1.4412 0.9942 + 5085TIP3 H270648 11.164 3.895 11.175 -2.5297 3.6249 -1.3094 + 5086TIP3 OH270649 3.838 7.086 15.592 0.3350 -0.3443 -0.1172 + 5086TIP3 H170650 3.760 7.124 15.552 2.3507 1.1571 -2.8950 + 5086TIP3 H270651 3.845 7.130 15.677 -2.2279 -1.1802 0.6244 + 5087TIP3 OH270652 2.974 0.090 11.529 0.2458 0.7507 0.1103 + 5087TIP3 H170653 2.977 0.176 11.485 -0.9828 2.1817 2.6066 + 5087TIP3 H270654 3.014 0.107 11.615 -1.0497 -0.8942 1.0769 + 5088TIP3 OH270655 3.273 3.552 8.573 0.5367 -0.1756 0.4627 + 5088TIP3 H170656 3.309 3.511 8.494 -1.4722 -0.2511 -0.4753 + 5088TIP3 H270657 3.328 3.628 8.588 1.7850 -0.9194 -0.2063 + 5089TIP3 OH270658 6.854 2.381 11.988 -0.2281 0.2362 -0.2043 + 5089TIP3 H170659 6.833 2.290 11.966 -1.4626 0.4754 -0.0591 + 5089TIP3 H270660 6.945 2.392 11.959 0.0777 -1.1648 0.1749 + 5090TIP3 OH270661 9.622 7.061 13.369 0.3152 0.0682 0.1269 + 5090TIP3 H170662 9.584 7.129 13.425 -1.4650 0.8128 -1.8690 + 5090TIP3 H270663 9.546 7.011 13.338 1.1596 -0.0453 -1.9066 + 5091TIP3 OH270664 3.475 10.710 10.746 0.4763 0.9569 -0.9971 + 5091TIP3 H170665 3.425 10.647 10.694 -0.0706 -0.2183 0.8469 + 5091TIP3 H270666 3.409 10.772 10.778 0.6418 1.0961 -0.9230 + 5092TIP3 OH270667 5.990 8.408 7.782 0.5950 -0.5318 -0.4191 + 5092TIP3 H170668 6.043 8.336 7.748 0.5436 -0.1669 -1.2930 + 5092TIP3 H270669 5.913 8.410 7.726 -0.0717 -0.6606 0.4610 + 5093TIP3 OH270670 4.189 10.269 15.278 -0.3931 0.1190 -0.0299 + 5093TIP3 H170671 4.123 10.315 15.226 -1.2171 -0.5644 0.3873 + 5093TIP3 H270672 4.272 10.310 15.253 -0.9358 0.7906 -0.7853 + 5094TIP3 OH270673 6.720 9.434 14.456 -0.1653 -0.4522 0.2744 + 5094TIP3 H170674 6.647 9.404 14.510 1.1571 -1.1791 1.7278 + 5094TIP3 H270675 6.681 9.499 14.397 -2.0834 -1.2461 0.5872 + 5095TIP3 OH270676 9.754 9.666 14.752 -0.2772 0.3458 0.4287 + 5095TIP3 H170677 9.774 9.574 14.774 1.4085 -0.1092 -2.3984 + 5095TIP3 H270678 9.672 9.685 14.798 -0.6748 -2.5568 1.1281 + 5096TIP3 OH270679 8.764 9.028 9.837 -0.8281 0.3107 -0.0334 + 5096TIP3 H170680 8.757 8.933 9.824 0.4518 0.0632 0.9284 + 5096TIP3 H270681 8.763 9.039 9.932 -1.9443 1.3658 -0.1456 + 5097TIP3 OH270682 2.279 4.725 8.757 0.6965 0.2369 0.1708 + 5097TIP3 H170683 2.314 4.637 8.748 0.3206 0.1924 -1.1694 + 5097TIP3 H270684 2.194 4.722 8.712 1.2050 1.5607 -0.9578 + 5098TIP3 OH270685 10.604 3.553 13.873 0.0213 -0.3313 -0.0895 + 5098TIP3 H170686 10.584 3.509 13.956 0.0882 0.1858 0.2020 + 5098TIP3 H270687 10.695 3.530 13.855 0.0610 -0.2957 0.0690 + 5099TIP3 OH270688 11.509 7.484 15.236 0.0962 0.2788 -0.2438 + 5099TIP3 H170689 11.500 7.446 15.323 2.6720 -0.4368 -0.2317 + 5099TIP3 H270690 11.465 7.422 15.178 -1.1901 0.5097 0.4358 + 5100TIP3 OH270691 3.855 4.750 12.223 -0.0354 0.5173 0.1595 + 5100TIP3 H170692 3.840 4.786 12.136 1.2611 1.0101 0.1025 + 5100TIP3 H270693 3.792 4.679 12.232 -1.2116 1.4397 -0.5764 + 5101TIP3 OH270694 9.650 3.491 13.874 0.0358 -0.1123 -0.2623 + 5101TIP3 H170695 9.634 3.397 13.876 0.7179 -0.2209 0.4947 + 5101TIP3 H270696 9.575 3.530 13.918 -0.4372 -0.2663 -0.9215 + 5102TIP3 OH270697 5.925 2.870 8.660 -0.0872 0.1090 -0.2190 + 5102TIP3 H170698 5.943 2.963 8.678 -1.1725 0.0369 1.5363 + 5102TIP3 H270699 5.995 2.843 8.601 0.6394 1.8800 -0.2383 + 5103TIP3 OH270700 6.532 5.170 10.130 -0.3570 0.3147 0.1912 + 5103TIP3 H170701 6.620 5.207 10.132 -0.6950 1.3109 -1.5864 + 5103TIP3 H270702 6.533 5.109 10.056 -1.4285 1.1497 -0.5541 + 5104TIP3 OH270703 9.009 9.514 13.310 0.1014 -0.2837 0.6649 + 5104TIP3 H170704 8.946 9.447 13.286 0.2243 0.3073 -1.5277 + 5104TIP3 H270705 8.975 9.551 13.392 -0.1892 -2.6539 1.7110 + 5105TIP3 OH270706 10.244 2.018 15.338 -0.6353 0.0964 0.8764 + 5105TIP3 H170707 10.272 1.954 15.403 -0.5797 0.4682 1.2192 + 5105TIP3 H270708 10.311 2.012 15.269 -0.5692 -0.1287 0.9575 + 5106TIP3 OH270709 11.433 2.995 10.475 -0.5244 -0.7375 0.0966 + 5106TIP3 H170710 11.502 2.950 10.525 0.8514 2.4475 1.3704 + 5106TIP3 H270711 11.356 2.988 10.531 -0.0941 -0.7671 0.7073 + 5107TIP3 OH270712 2.419 6.171 11.986 -0.1154 0.6798 0.4508 + 5107TIP3 H170713 2.386 6.082 11.974 0.0702 0.3131 2.2640 + 5107TIP3 H270714 2.352 6.213 12.041 0.9548 0.8669 1.6514 + 5108TIP3 OH270715 6.953 1.694 15.384 0.7040 -0.8377 0.0032 + 5108TIP3 H170716 6.915 1.607 15.397 0.5724 -0.8915 -0.6923 + 5108TIP3 H270717 6.889 1.740 15.330 0.3830 -0.0175 1.0642 + 5109TIP3 OH270718 11.387 2.392 15.511 -0.1195 0.1726 0.2292 + 5109TIP3 H170719 11.459 2.454 15.519 0.9240 -0.9945 0.1283 + 5109TIP3 H270720 11.355 2.404 15.422 0.8511 -0.2649 -0.1812 + 5110TIP3 OH270721 2.820 8.798 10.976 -0.0753 0.2101 -0.2888 + 5110TIP3 H170722 2.897 8.822 11.028 -1.1913 1.1753 1.0154 + 5110TIP3 H270723 2.855 8.773 10.891 1.7219 -0.0098 0.4716 + 5111TIP3 OH270724 0.249 0.507 11.749 0.4881 0.2195 0.6640 + 5111TIP3 H170725 0.220 0.434 11.805 0.9527 -0.4184 0.0927 + 5111TIP3 H270726 0.326 0.542 11.795 -1.1121 1.9552 2.2149 + 5112TIP3 OH270727 3.722 10.069 15.092 -0.6472 0.5971 0.1278 + 5112TIP3 H170728 3.633 10.052 15.060 -0.8918 0.4291 0.8926 + 5112TIP3 H270729 3.776 10.001 15.051 -0.4773 1.9313 -2.0252 + 5113TIP3 OH270730 10.223 9.241 8.879 -0.2719 0.1541 0.1891 + 5113TIP3 H170731 10.307 9.267 8.842 0.2302 0.4742 1.4739 + 5113TIP3 H270732 10.202 9.158 8.836 1.8258 -1.0919 1.4198 + 5114TIP3 OH270733 5.155 3.369 11.240 0.0260 0.0840 -0.6805 + 5114TIP3 H170734 5.113 3.430 11.179 0.0284 1.6041 0.7423 + 5114TIP3 H270735 5.084 3.343 11.299 -0.3559 -2.6442 -2.1808 + 5115TIP3 OH270736 4.500 2.208 12.060 -0.0435 -0.2432 -0.4756 + 5115TIP3 H170737 4.409 2.188 12.080 -0.0135 1.2277 1.5195 + 5115TIP3 H270738 4.534 2.130 12.016 -1.5709 -1.8578 1.0911 + 5116TIP3 OH270739 5.674 1.843 12.473 1.0304 0.2622 0.1568 + 5116TIP3 H170740 5.580 1.837 12.454 0.9661 1.2356 0.1055 + 5116TIP3 H270741 5.716 1.800 12.398 0.6275 -0.5193 0.3619 + 5117TIP3 OH270742 0.234 5.687 12.078 0.1438 0.2308 -0.4182 + 5117TIP3 H170743 0.278 5.612 12.038 0.6614 0.1957 0.2011 + 5117TIP3 H270744 0.241 5.757 12.013 1.8691 0.4755 -0.0131 + 5118TIP3 OH270745 5.994 11.636 12.002 0.0858 -0.4825 -0.5141 + 5118TIP3 H170746 6.014 11.571 11.934 -1.2559 -0.4898 -0.9302 + 5118TIP3 H270747 6.003 11.720 11.957 1.5028 -0.3598 -0.0596 + 5119TIP3 OH270748 1.832 1.477 13.278 0.3648 -0.2874 -0.1124 + 5119TIP3 H170749 1.872 1.416 13.215 2.2254 1.1529 -0.4082 + 5119TIP3 H270750 1.873 1.456 13.361 -2.5775 -2.6455 0.9493 + 5120TIP3 OH270751 8.569 10.572 11.017 0.5630 0.0072 0.1373 + 5120TIP3 H170752 8.646 10.557 11.071 -0.4594 0.4940 1.8077 + 5120TIP3 H270753 8.603 10.610 10.936 2.1348 -0.7232 0.4197 + 5121TIP3 OH270754 6.916 6.191 13.649 0.5407 -0.5856 -0.3818 + 5121TIP3 H170755 6.851 6.204 13.579 -0.6347 -3.6114 -0.0014 + 5121TIP3 H270756 6.958 6.108 13.627 3.7199 0.8060 -0.0677 + 5122TIP3 OH270757 2.261 5.564 9.772 0.0568 -0.0273 -0.7492 + 5122TIP3 H170758 2.328 5.609 9.823 -0.5094 0.2940 -0.2734 + 5122TIP3 H270759 2.285 5.471 9.778 -0.0627 -0.0080 0.2006 + 5123TIP3 OH270760 8.540 3.376 8.841 0.0245 -0.5192 -0.1831 + 5123TIP3 H170761 8.611 3.317 8.815 2.6235 2.2059 0.1363 + 5123TIP3 H270762 8.530 3.436 8.767 0.5725 1.2689 1.1301 + 5124TIP3 OH270763 5.110 3.375 13.081 -0.2890 0.1794 -0.1132 + 5124TIP3 H170764 5.074 3.443 13.024 -0.9208 0.2138 0.3179 + 5124TIP3 H270765 5.095 3.293 13.033 0.1739 0.3075 -0.4841 + 5125TIP3 OH270766 4.877 4.790 13.454 -0.4301 -0.2380 0.2164 + 5125TIP3 H170767 4.899 4.794 13.361 -1.8788 -1.2627 -0.1981 + 5125TIP3 H270768 4.951 4.744 13.494 -0.5888 -1.3547 -0.7242 + 5126TIP3 OH270769 10.716 3.904 10.587 0.5817 -0.2112 -0.6697 + 5126TIP3 H170770 10.641 3.911 10.646 1.4738 -1.1381 0.6293 + 5126TIP3 H270771 10.684 3.938 10.503 -0.9230 0.4983 0.1589 + 5127TIP3 OH270772 1.395 9.219 10.719 1.0291 0.3396 -0.0097 + 5127TIP3 H170773 1.381 9.194 10.627 2.9820 1.4440 -0.6485 + 5127TIP3 H270774 1.357 9.146 10.769 -1.5809 0.4517 -1.5998 + 5128TIP3 OH270775 3.214 7.212 14.720 0.6332 -0.0206 0.0396 + 5128TIP3 H170776 3.256 7.127 14.731 -1.1464 -0.9666 -0.1217 + 5128TIP3 H270777 3.167 7.226 14.802 -0.5865 -0.0931 -0.6273 + 5129TIP3 OH270778 9.046 8.954 13.565 0.4379 0.0806 -0.2267 + 5129TIP3 H170779 8.980 8.939 13.634 1.2289 -1.9392 0.1677 + 5129TIP3 H270780 9.031 8.883 13.502 1.4617 0.3173 -0.7469 + 5130TIP3 OH270781 3.704 11.185 12.437 -0.1624 -0.1344 0.5078 + 5130TIP3 H170782 3.705 11.159 12.344 0.7810 0.0909 0.4428 + 5130TIP3 H270783 3.728 11.106 12.484 0.5319 0.0447 0.4669 + 5131TIP3 OH270784 4.638 6.877 9.159 -0.0829 0.5761 -0.1276 + 5131TIP3 H170785 4.560 6.920 9.195 -1.5156 -1.8223 -0.2090 + 5131TIP3 H270786 4.615 6.858 9.068 0.6049 -0.1202 -0.1640 + 5132TIP3 OH270787 6.125 7.537 15.695 -0.0829 -0.3151 -0.1230 + 5132TIP3 H170788 6.152 7.534 15.787 1.0553 -0.5919 -0.4570 + 5132TIP3 H270789 6.138 7.629 15.670 -0.5897 -0.1953 0.0463 + 5133TIP3 OH270790 1.573 9.029 9.503 -0.4192 -0.3932 -0.1217 + 5133TIP3 H170791 1.581 8.934 9.516 -0.2727 -0.4438 -0.5756 + 5133TIP3 H270792 1.494 9.053 9.552 -1.9434 -1.1777 -2.0331 + 5134TIP3 OH270793 8.919 4.243 8.979 -0.7606 0.0330 -0.0189 + 5134TIP3 H170794 8.916 4.314 8.915 0.7711 0.7751 0.6722 + 5134TIP3 H270795 8.915 4.163 8.927 0.1098 0.6214 -1.0217 + 5135TIP3 OH270796 2.512 0.826 14.659 0.0446 -0.6669 0.3463 + 5135TIP3 H170797 2.564 0.837 14.579 0.4685 -0.3250 0.6628 + 5135TIP3 H270798 2.466 0.910 14.668 -1.2309 -1.2476 -0.3823 + 5136TIP3 OH270799 5.078 9.705 13.535 0.4533 0.5106 -0.4245 + 5136TIP3 H170800 5.051 9.756 13.458 -1.3659 -1.0818 -0.8963 + 5136TIP3 H270801 5.160 9.662 13.507 2.0725 3.0715 0.0013 + 5137TIP3 OH270802 4.405 9.859 15.494 0.0961 0.3886 -0.0562 + 5137TIP3 H170803 4.343 9.930 15.505 -0.7688 -0.3584 0.0128 + 5137TIP3 H270804 4.358 9.793 15.444 0.5912 -0.4760 0.5822 + 5138TIP3 OH270805 1.851 1.106 10.687 0.2811 0.3276 0.3312 + 5138TIP3 H170806 1.839 1.170 10.758 0.6627 0.6602 0.0937 + 5138TIP3 H270807 1.795 1.139 10.617 0.2207 0.2205 0.3294 + 5139TIP3 OH270808 11.062 5.440 9.947 -0.2692 -0.0015 0.0397 + 5139TIP3 H170809 11.046 5.379 9.875 -0.5077 -0.0497 0.1318 + 5139TIP3 H270810 11.117 5.391 10.008 -1.1438 -0.4213 0.5109 + 5140TIP3 OH270811 0.740 6.029 13.631 0.4183 -0.2112 0.2935 + 5140TIP3 H170812 0.723 5.937 13.651 -1.0736 -0.1388 -0.5489 + 5140TIP3 H270813 0.748 6.071 13.716 -0.7146 -0.7996 0.7040 + 5141TIP3 OH270814 5.806 6.392 12.420 -0.0929 -0.5176 -0.3775 + 5141TIP3 H170815 5.771 6.365 12.335 -0.5123 2.6449 -1.3499 + 5141TIP3 H270816 5.795 6.316 12.476 0.9442 -3.0406 -3.3289 + 5142TIP3 OH270817 1.723 5.139 11.096 0.2709 0.3438 0.1176 + 5142TIP3 H170818 1.645 5.140 11.041 -0.9630 -2.1137 1.6432 + 5142TIP3 H270819 1.790 5.098 11.043 -0.2478 0.0387 -0.3125 + 5143TIP3 OH270820 7.598 6.404 8.388 -0.1930 -0.4221 -0.2797 + 5143TIP3 H170821 7.622 6.496 8.378 -0.8914 -0.0618 1.1751 + 5143TIP3 H270822 7.670 6.365 8.438 -0.7263 -0.2407 0.6539 + 5144TIP3 OH270823 7.100 10.292 11.376 -0.2339 -0.1208 -0.0557 + 5144TIP3 H170824 7.028 10.326 11.430 0.7951 0.6534 0.8710 + 5144TIP3 H270825 7.146 10.370 11.345 0.1901 -0.6055 -0.6882 + 5145TIP3 OH270826 3.618 4.707 10.525 -0.5822 -0.1824 0.2023 + 5145TIP3 H170827 3.585 4.748 10.445 0.5952 -0.6203 -0.5239 + 5145TIP3 H270828 3.565 4.746 10.595 -0.6922 1.2449 -0.6373 + 5146TIP3 OH270829 10.424 8.924 12.473 -0.8729 -0.1138 0.3088 + 5146TIP3 H170830 10.443 9.017 12.484 -1.2644 -0.0328 0.3078 + 5146TIP3 H270831 10.396 8.916 12.382 1.2384 -0.5915 -0.3345 + 5147TIP3 OH270832 5.072 8.307 11.080 0.1009 0.2914 0.1206 + 5147TIP3 H170833 5.038 8.255 11.152 -0.6547 1.3693 0.5620 + 5147TIP3 H270834 4.999 8.364 11.055 0.4155 0.0838 -1.3574 + 5148TIP3 OH270835 5.789 0.131 15.154 -0.2178 0.6769 0.0738 + 5148TIP3 H170836 5.748 0.123 15.241 1.2055 0.9596 0.7986 + 5148TIP3 H270837 5.723 0.175 15.101 -1.5429 -0.4565 0.6919 + 5149TIP3 OH270838 10.291 0.686 16.206 -0.4780 0.2183 0.3444 + 5149TIP3 H170839 10.201 0.693 16.236 -0.3664 1.7457 0.4161 + 5149TIP3 H270840 10.342 0.734 16.272 0.4444 -0.9325 0.4994 + 5150TIP3 OH270841 6.119 7.615 11.170 0.2929 0.2233 0.5854 + 5150TIP3 H170842 6.150 7.610 11.080 -1.6176 1.8580 -0.2662 + 5150TIP3 H270843 6.191 7.655 11.218 0.9078 0.4534 -0.4898 + 5151TIP3 OH270844 8.008 11.467 15.210 0.0894 -0.5375 0.1368 + 5151TIP3 H170845 8.073 11.513 15.158 0.9498 -0.9391 0.8161 + 5151TIP3 H270846 8.049 11.382 15.230 0.2525 -0.0186 2.3072 + 5152TIP3 OH270847 8.934 8.695 12.198 -0.0329 0.6060 1.1307 + 5152TIP3 H170848 8.872 8.627 12.224 0.8101 0.0082 1.6136 + 5152TIP3 H270849 8.881 8.758 12.148 -0.9760 0.0019 1.3494 + 5153TIP3 OH270850 3.059 4.132 10.982 0.3840 -0.1373 0.0051 + 5153TIP3 H170851 3.026 4.049 11.016 -0.1616 0.4133 0.8831 + 5153TIP3 H270852 3.148 4.113 10.952 0.4493 -0.9159 0.6592 + 5154TIP3 OH270853 8.291 4.091 8.735 0.1578 0.7901 -0.0170 + 5154TIP3 H170854 8.296 4.086 8.830 0.8296 -1.2066 -0.1240 + 5154TIP3 H270855 8.378 4.064 8.704 -0.2048 0.9101 -1.2148 + 5155TIP3 OH270856 6.720 7.902 10.984 -0.2359 0.3301 -0.1443 + 5155TIP3 H170857 6.644 7.927 10.931 1.5956 2.0874 -2.1438 + 5155TIP3 H270858 6.774 7.851 10.924 -0.1321 -1.6026 1.4970 + 5156TIP3 OH270859 4.440 0.219 9.436 -0.1541 -0.1897 0.4468 + 5156TIP3 H170860 4.353 0.244 9.404 -0.7349 0.6512 2.5148 + 5156TIP3 H270861 4.472 0.157 9.371 -2.0826 -0.1379 -0.6447 + 5157TIP3 OH270862 4.962 10.241 8.585 -0.5309 0.0887 0.6337 + 5157TIP3 H170863 5.000 10.326 8.563 1.3476 -0.6820 0.7746 + 5157TIP3 H270864 4.942 10.246 8.678 3.1016 -0.7989 1.6206 + 5158TIP3 OH270865 3.716 10.225 12.051 -0.4223 -0.1598 0.4734 + 5158TIP3 H170866 3.666 10.269 12.120 2.9367 -0.2642 3.2596 + 5158TIP3 H270867 3.744 10.296 11.993 -0.8855 0.3378 0.8395 + 5159TIP3 OH270868 2.043 11.134 8.001 0.4723 -0.2982 0.1898 + 5159TIP3 H170869 2.110 11.193 7.965 -0.2046 0.5892 0.3451 + 5159TIP3 H270870 2.093 11.062 8.038 1.3312 0.1839 0.0120 + 5160TIP3 OH270871 6.236 4.053 6.760 -0.4946 -0.5560 0.6943 + 5160TIP3 H170872 6.265 4.074 6.849 0.7398 -2.0921 0.6919 + 5160TIP3 H270873 6.229 3.957 6.759 1.8383 -0.7954 -1.5073 + 5161TIP3 OH270874 2.993 6.602 11.262 0.2119 -0.1209 0.9492 + 5161TIP3 H170875 2.968 6.543 11.191 0.1309 1.2528 -0.2098 + 5161TIP3 H270876 2.939 6.575 11.336 -0.1571 -1.1912 0.3087 + 5162TIP3 OH270877 10.682 11.070 11.980 0.6820 -0.3190 -0.3879 + 5162TIP3 H170878 10.673 11.117 11.897 -0.3001 0.5208 0.1756 + 5162TIP3 H270879 10.728 10.989 11.957 0.1798 -0.2297 -1.7923 + 5163TIP3 OH270880 8.269 11.482 16.017 0.1664 0.7093 0.1535 + 5163TIP3 H170881 8.332 11.411 16.008 1.9377 2.1360 0.6580 + 5163TIP3 H270882 8.286 11.539 15.942 0.9096 2.1336 1.3416 + 5164TIP3 OH270883 6.258 5.603 8.611 0.0841 -0.3312 0.2832 + 5164TIP3 H170884 6.332 5.589 8.551 -2.2940 -1.1870 -2.6735 + 5164TIP3 H270885 6.268 5.534 8.677 0.8816 -1.7027 -1.1781 + 5165TIP3 OH270886 11.534 6.670 13.704 -0.2042 -0.4360 -0.1309 + 5165TIP3 H170887 11.451 6.704 13.737 0.0808 -0.0998 0.2508 + 5165TIP3 H270888 11.532 6.691 13.611 0.0196 0.7720 0.1120 + 5166TIP3 OH270889 5.561 6.542 10.831 -0.7922 0.1038 0.1685 + 5166TIP3 H170890 5.494 6.475 10.841 -0.4413 -0.0550 1.9129 + 5166TIP3 H270891 5.575 6.549 10.737 -2.0435 -1.0596 -0.1350 + 5167TIP3 OH270892 3.212 1.027 12.743 -0.3573 0.0379 0.2111 + 5167TIP3 H170893 3.213 0.973 12.822 0.6160 -0.2751 -0.0035 + 5167TIP3 H270894 3.300 1.063 12.737 -0.4352 0.1141 -0.6904 + 5168TIP3 OH270895 2.029 8.983 9.628 -0.3084 -0.1697 0.0604 + 5168TIP3 H170896 1.974 9.047 9.674 0.6739 0.4344 0.4332 + 5168TIP3 H270897 2.070 8.932 9.698 0.0026 -0.2714 -0.1938 + 5169TIP3 OH270898 0.803 11.356 8.472 0.3578 -0.1150 -0.8737 + 5169TIP3 H170899 0.725 11.393 8.513 0.2964 -1.9254 0.8257 + 5169TIP3 H270900 0.792 11.261 8.483 1.9925 -0.4878 -2.1275 + 5170TIP3 OH270901 10.919 8.010 16.045 0.0791 -0.6007 -0.0399 + 5170TIP3 H170902 10.828 8.019 16.076 -0.3231 -2.1172 -0.7117 + 5170TIP3 H270903 10.921 7.925 16.002 2.2375 -1.3375 1.3643 + 5171TIP3 OH270904 3.779 8.243 14.137 -0.0429 -0.1242 0.0693 + 5171TIP3 H170905 3.806 8.334 14.138 2.3209 -0.7451 -0.8569 + 5171TIP3 H270906 3.813 8.207 14.219 0.3801 -0.4997 -0.2640 + 5172TIP3 OH270907 2.414 1.039 11.580 -0.4589 -0.0481 0.3977 + 5172TIP3 H170908 2.472 0.973 11.617 -0.7885 -0.2778 0.5185 + 5172TIP3 H270909 2.470 1.094 11.525 0.1719 0.7412 1.7953 + 5173TIP3 OH270910 11.668 7.791 12.946 0.2178 0.1347 -0.5418 + 5173TIP3 H170911 11.600 7.857 12.962 -1.8870 -1.8813 -0.6655 + 5173TIP3 H270912 11.697 7.765 13.033 -1.0086 -0.7413 -0.3660 + 5174TIP3 OH270913 2.957 6.285 22.724 -0.0920 0.4004 -0.3381 + 5174TIP3 H170914 2.865 6.278 22.751 0.2463 -0.0067 0.7665 + 5174TIP3 H270915 3.000 6.328 22.798 0.7130 -0.0053 -0.5643 + 5175TIP3 OH270916 10.807 1.913 10.782 0.0174 0.1756 -0.4845 + 5175TIP3 H170917 10.881 1.948 10.831 -0.6877 0.3567 0.4687 + 5175TIP3 H270918 10.784 1.983 10.721 -1.8291 1.7700 1.8828 + 5176TIP3 OH270919 9.013 1.829 10.407 0.0737 -0.1502 -0.6375 + 5176TIP3 H170920 9.070 1.755 10.427 1.7953 0.9299 -1.3956 + 5176TIP3 H270921 9.027 1.891 10.479 -1.0827 -0.3751 -0.1946 + 5177TIP3 OH270922 6.095 0.289 11.492 -0.0275 -0.1802 0.1468 + 5177TIP3 H170923 6.190 0.281 11.484 -0.0531 0.5429 -1.1144 + 5177TIP3 H270924 6.082 0.331 11.576 0.7462 -0.6613 0.5199 + 5178TIP3 OH270925 1.630 8.793 10.999 -0.3036 -0.0777 0.0664 + 5178TIP3 H170926 1.718 8.824 10.980 -0.4777 0.0457 -0.5493 + 5178TIP3 H270927 1.629 8.703 10.966 0.0654 -0.6275 1.4571 + 5179TIP3 OH270928 2.425 4.325 9.979 -0.2039 0.1726 0.0093 + 5179TIP3 H170929 2.464 4.405 9.942 -0.0985 -0.1721 -0.6333 + 5179TIP3 H270930 2.395 4.352 10.066 1.4649 0.4736 0.5451 + 5180TIP3 OH270931 11.188 0.643 11.147 -0.1381 -0.3789 -0.5365 + 5180TIP3 H170932 11.099 0.610 11.133 -1.0910 1.7369 0.1657 + 5180TIP3 H270933 11.216 0.602 11.228 -1.3549 0.5834 0.4018 + 5181TIP3 OH270934 6.488 0.741 13.349 0.6337 -0.0192 0.0533 + 5181TIP3 H170935 6.404 0.785 13.361 -0.5220 -1.9851 -0.3106 + 5181TIP3 H270936 6.533 0.752 13.433 -0.2816 0.4883 0.4988 + 5182TIP3 OH270937 10.687 7.813 8.158 -0.0259 0.0363 0.1064 + 5182TIP3 H170938 10.677 7.718 8.167 -2.4105 0.3172 1.1471 + 5182TIP3 H270939 10.638 7.835 8.078 -2.4640 0.7050 1.6737 + 5183TIP3 OH270940 3.638 3.626 13.765 -0.6090 -0.1200 -0.4483 + 5183TIP3 H170941 3.560 3.601 13.815 -0.0719 -0.8961 0.0292 + 5183TIP3 H270942 3.651 3.718 13.785 0.1339 -0.6327 1.6358 + 5184TIP3 OH270943 5.370 9.795 9.652 0.6146 0.7048 0.4659 + 5184TIP3 H170944 5.300 9.819 9.591 0.1811 -0.7830 0.3271 + 5184TIP3 H270945 5.451 9.811 9.605 0.2898 -0.1446 -0.4207 + 5185TIP3 OH270946 7.797 7.436 14.793 -0.6969 -0.5105 0.4169 + 5185TIP3 H170947 7.765 7.440 14.703 -0.9073 -0.9345 0.4694 + 5185TIP3 H270948 7.835 7.348 14.802 -0.2486 -0.3039 0.6009 + 5186TIP3 OH270949 9.899 6.640 10.801 0.2185 0.3078 -0.0531 + 5186TIP3 H170950 9.838 6.713 10.807 0.3053 0.5424 -1.7500 + 5186TIP3 H270951 9.977 6.677 10.761 0.1979 -0.7413 -1.1004 + 5187TIP3 OH270952 7.609 5.329 12.487 0.3105 0.0921 0.1460 + 5187TIP3 H170953 7.670 5.272 12.534 2.0830 -1.1696 -3.3120 + 5187TIP3 H270954 7.644 5.417 12.500 -1.2856 0.3287 3.8723 + 5188TIP3 OH270955 1.127 1.330 8.807 -0.1853 -0.0376 0.1338 + 5188TIP3 H170956 1.150 1.418 8.777 -0.4083 0.1410 0.4833 + 5188TIP3 H270957 1.051 1.343 8.864 -0.1696 -0.4480 0.2508 + 5189TIP3 OH270958 10.990 8.578 15.585 0.9999 -0.1695 0.6696 + 5189TIP3 H170959 10.936 8.548 15.658 0.5065 -1.4127 -0.1797 + 5189TIP3 H270960 11.007 8.670 15.604 -0.2335 -0.1259 1.6747 + 5190TIP3 OH270961 1.490 4.323 8.032 -0.1465 -0.3405 0.0438 + 5190TIP3 H170962 1.442 4.359 7.957 -2.8796 -0.5727 1.5772 + 5190TIP3 H270963 1.541 4.397 8.066 0.4270 -0.0062 -1.4400 + 5191TIP3 OH270964 0.056 7.164 9.085 -0.3353 0.0017 0.1816 + 5191TIP3 H170965 0.059 7.070 9.073 -0.1178 0.1382 -0.8686 + 5191TIP3 H270966 0.132 7.198 9.039 2.1273 0.3818 4.0594 + 5192TIP3 OH270967 5.576 8.898 14.665 0.0643 -0.0936 -0.6188 + 5192TIP3 H170968 5.525 8.853 14.598 -0.5470 2.3622 -1.9386 + 5192TIP3 H270969 5.518 8.903 14.740 -0.3063 -0.4114 -0.8816 + 5193TIP3 OH270970 10.245 10.259 9.140 0.4450 -0.0197 -0.1415 + 5193TIP3 H170971 10.283 10.189 9.087 1.5097 0.4518 -0.0336 + 5193TIP3 H270972 10.163 10.280 9.096 0.3251 -1.0321 -0.4228 + 5194TIP3 OH270973 2.712 3.547 9.298 0.2280 0.2610 -0.2975 + 5194TIP3 H170974 2.790 3.492 9.290 0.1463 0.3819 -2.3198 + 5194TIP3 H270975 2.742 3.624 9.347 1.0572 -0.2326 -0.0024 + 5195TIP3 OH270976 1.476 8.763 14.068 0.0761 0.6126 -0.3174 + 5195TIP3 H170977 1.537 8.733 14.001 -0.7140 0.2722 -0.8957 + 5195TIP3 H270978 1.530 8.773 14.146 0.7799 -0.1717 -0.6876 + 5196TIP3 OH270979 1.386 4.445 14.344 0.2375 -0.0311 -0.0187 + 5196TIP3 H170980 1.394 4.502 14.267 0.4410 0.0313 0.0490 + 5196TIP3 H270981 1.295 4.456 14.372 0.1158 -0.1863 -0.3546 + 5197TIP3 OH270982 0.396 9.321 11.903 0.1223 -1.1664 -0.0465 + 5197TIP3 H170983 0.321 9.262 11.904 0.3480 -1.6237 -2.4730 + 5197TIP3 H270984 0.469 9.268 11.933 -0.1558 -1.3209 0.3654 + 5198TIP3 OH270985 4.780 0.551 11.089 -0.0925 0.1949 -0.0344 + 5198TIP3 H170986 4.867 0.590 11.079 0.4956 -0.0624 2.9630 + 5198TIP3 H270987 4.791 0.460 11.062 1.2843 -0.4585 2.3828 + 5199TIP3 OH270988 0.613 11.098 11.176 -0.1282 0.1391 0.3844 + 5199TIP3 H170989 0.574 11.139 11.254 -0.3803 -1.1971 0.9885 + 5199TIP3 H270990 0.558 11.127 11.104 -0.5450 0.5338 0.8519 + 5200TIP3 OH270991 6.292 8.200 12.916 0.0613 -0.4304 -0.1757 + 5200TIP3 H170992 6.212 8.241 12.950 -0.8587 -0.6362 -2.0004 + 5200TIP3 H270993 6.286 8.109 12.946 0.6435 0.0108 1.3811 + 5201TIP3 OH270994 1.863 2.418 12.995 0.2192 0.1809 0.6497 + 5201TIP3 H170995 1.942 2.417 13.050 0.0176 0.0589 0.9399 + 5201TIP3 H270996 1.855 2.510 12.968 -0.0007 0.3636 1.3028 + 5202TIP3 OH270997 11.217 10.318 15.666 0.1315 -0.0612 0.0359 + 5202TIP3 H170998 11.242 10.373 15.592 2.2706 1.1677 1.5596 + 5202TIP3 H270999 11.267 10.353 15.740 -1.3446 -1.6975 1.9189 + 5203TIP3 OH271000 10.980 1.520 14.133 -0.0300 0.3012 -0.0556 + 5203TIP3 H171001 10.918 1.447 14.133 1.6383 -1.1892 -0.3517 + 5203TIP3 H271002 11.038 1.501 14.207 0.4026 1.3623 -0.1166 + 5204TIP3 OH271003 3.761 11.257 13.672 -0.0128 0.0535 0.1814 + 5204TIP3 H171004 3.810 11.253 13.590 -0.2309 0.8129 0.0123 + 5204TIP3 H271005 3.781 11.343 13.708 2.8851 -1.4520 2.6840 + 5205TIP3 OH271006 9.698 4.926 9.414 -0.4724 -0.0674 0.8269 + 5205TIP3 H171007 9.776 4.981 9.425 0.0306 -0.6003 0.0813 + 5205TIP3 H271008 9.694 4.909 9.320 -0.7154 -1.1426 1.0115 + 5206TIP3 OH271009 11.071 10.650 13.594 -0.2334 0.1566 -0.5251 + 5206TIP3 H171010 11.102 10.710 13.662 -0.9334 -0.8538 0.7403 + 5206TIP3 H271011 10.995 10.606 13.634 0.5339 -1.9153 -1.1779 + 5207TIP3 OH271012 5.246 7.260 9.148 -0.0939 -0.0851 0.4811 + 5207TIP3 H171013 5.333 7.260 9.188 0.2954 2.1110 -0.2517 + 5207TIP3 H271014 5.248 7.331 9.085 -1.6598 -1.5411 -1.3444 + 5208TIP3 OH271015 0.308 0.495 8.892 0.3581 0.0183 0.0509 + 5208TIP3 H171016 0.289 0.402 8.877 1.1826 -0.0096 -0.9537 + 5208TIP3 H271017 0.363 0.496 8.970 -3.0050 0.0528 2.6473 + 5209TIP3 OH271018 3.662 1.445 13.096 -0.2392 -0.1200 0.5668 + 5209TIP3 H171019 3.739 1.500 13.110 -0.8947 0.8956 0.2966 + 5209TIP3 H271020 3.621 1.482 13.018 0.9251 -2.8601 -1.5233 + 5210TIP3 OH271021 9.985 9.892 11.350 0.6981 -0.4428 0.2025 + 5210TIP3 H171022 10.049 9.836 11.395 1.1555 -0.0681 0.0222 + 5210TIP3 H271023 9.957 9.841 11.275 -0.5637 -1.3546 1.2363 + 5211TIP3 OH271024 8.778 4.271 11.551 -0.0430 -0.2018 -0.8368 + 5211TIP3 H171025 8.752 4.358 11.580 1.6282 0.1929 -0.4556 + 5211TIP3 H271026 8.702 4.215 11.571 -0.3922 0.7827 0.7317 + 5212TIP3 OH271027 1.872 3.233 11.148 -0.4718 -0.4320 0.5047 + 5212TIP3 H171028 1.887 3.139 11.150 0.2588 -0.5406 -2.9405 + 5212TIP3 H271029 1.809 3.245 11.077 -1.9758 1.6060 2.0610 + 5213TIP3 OH271030 7.349 0.519 9.845 -0.0963 0.0187 -0.8473 + 5213TIP3 H171031 7.371 0.433 9.810 0.6729 -0.2532 0.2895 + 5213TIP3 H271032 7.253 0.518 9.854 0.0917 -1.7915 1.8387 + 5214TIP3 OH271033 4.604 7.604 15.113 0.8710 0.2055 -0.0866 + 5214TIP3 H171034 4.590 7.544 15.040 0.7777 0.0041 0.0921 + 5214TIP3 H271035 4.573 7.689 15.082 1.5040 0.2788 -0.5319 + 5215TIP3 OH271036 0.359 4.029 9.446 0.3057 -0.1889 -0.1039 + 5215TIP3 H171037 0.317 4.015 9.361 -0.3423 0.6067 0.0812 + 5215TIP3 H271038 0.435 3.971 9.444 0.7367 0.3726 -1.5426 + 5216TIP3 OH271039 3.483 7.690 12.912 0.3572 0.1465 0.5671 + 5216TIP3 H171040 3.440 7.739 12.841 -0.5673 0.9137 1.6250 + 5216TIP3 H271041 3.420 7.693 12.985 0.9465 -1.3062 1.1752 + 5217TIP3 OH271042 2.825 1.164 12.786 0.1070 0.9246 0.1202 + 5217TIP3 H171043 2.884 1.205 12.849 0.4347 -0.2847 0.6209 + 5217TIP3 H271044 2.796 1.084 12.829 0.5423 -0.0676 -1.3673 + 5218TIP3 OH271045 4.129 0.126 13.690 -0.0499 0.3658 -0.2220 + 5218TIP3 H171046 4.122 0.222 13.683 -0.0796 0.3458 -0.4898 + 5218TIP3 H271047 4.193 0.112 13.759 0.6866 0.5906 -0.8362 + 5219TIP3 OH271048 3.778 0.661 8.037 -0.1117 -0.2752 0.1796 + 5219TIP3 H171049 3.731 0.693 7.961 0.2035 -0.5060 -0.1178 + 5219TIP3 H271050 3.790 0.567 8.020 -0.5262 -0.4343 0.7697 + 5220TIP3 OH271051 0.149 7.107 15.945 -0.2047 -0.2722 -0.4426 + 5220TIP3 H171052 0.101 7.148 15.873 -0.0517 -0.7667 -0.8394 + 5220TIP3 H271053 0.095 7.121 16.022 -0.6346 -0.2040 -0.7559 + 5221TIP3 OH271054 10.229 10.463 13.611 0.0162 0.3204 -0.3548 + 5221TIP3 H171055 10.219 10.558 13.599 -0.0453 0.1715 -1.5742 + 5221TIP3 H271056 10.300 10.439 13.551 0.5299 -0.2952 0.4842 + 5222TIP3 OH271057 3.377 2.336 11.041 -0.1105 0.0480 -0.0007 + 5222TIP3 H171058 3.391 2.371 10.953 -1.0028 -1.8903 -0.9790 + 5222TIP3 H271059 3.318 2.399 11.083 1.6376 1.8771 -0.1364 + 5223TIP3 OH271060 3.184 5.058 8.504 0.0073 -0.1269 0.1137 + 5223TIP3 H171061 3.273 5.088 8.487 -0.5754 1.8682 0.3259 + 5223TIP3 H271062 3.189 4.963 8.494 1.6387 0.0942 -2.2630 + 5224TIP3 OH271063 10.791 1.539 15.346 -0.0744 -0.0583 -0.3155 + 5224TIP3 H171064 10.767 1.458 15.392 1.9950 -1.0467 -0.8614 + 5224TIP3 H271065 10.779 1.608 15.412 -0.0892 -1.0475 0.7548 + 5225TIP3 OH271066 5.626 4.795 13.464 -0.0207 0.8250 0.7031 + 5225TIP3 H171067 5.689 4.867 13.469 0.2823 0.7421 -1.0581 + 5225TIP3 H271068 5.667 4.731 13.405 -0.5431 -0.5389 1.7594 + 5226TIP3 OH271069 9.380 0.125 11.286 0.1780 -0.7525 0.3367 + 5226TIP3 H171070 9.363 0.077 11.205 1.8358 -1.5831 0.4332 + 5226TIP3 H271071 9.476 0.131 11.290 0.0855 0.4372 1.5831 + 5227TIP3 OH271072 10.905 3.173 13.895 -0.4001 0.1949 -0.1888 + 5227TIP3 H171073 10.862 3.094 13.861 1.3551 -0.4495 -1.0224 + 5227TIP3 H271074 10.996 3.165 13.868 0.7292 0.6263 3.0200 + 5228TIP3 OH271075 3.507 10.828 13.279 -0.1351 -0.1063 0.1020 + 5228TIP3 H171076 3.514 10.873 13.195 0.1116 0.9494 0.6675 + 5228TIP3 H271077 3.597 10.804 13.301 -0.0634 0.5388 0.5399 + 5229TIP3 OH271078 9.678 10.021 13.635 0.5527 0.4589 0.5309 + 5229TIP3 H171079 9.768 10.041 13.661 2.2229 -3.1045 -1.7241 + 5229TIP3 H271080 9.683 10.005 13.541 -2.3696 -0.3522 0.4099 + 5230TIP3 OH271081 7.400 9.671 15.098 0.5306 -0.3843 0.1953 + 5230TIP3 H171082 7.480 9.669 15.151 0.5000 0.0047 0.2615 + 5230TIP3 H271083 7.370 9.580 15.096 1.6798 -0.7607 -0.9059 + 5231TIP3 OH271084 10.506 10.818 11.448 -0.3528 0.5923 -0.6820 + 5231TIP3 H171085 10.590 10.860 11.467 -0.7380 1.4896 -0.9000 + 5231TIP3 H271086 10.528 10.744 11.392 0.4149 0.0787 0.2755 + 5232TIP3 OH271087 10.542 1.297 10.549 -0.9197 -0.6496 -0.0733 + 5232TIP3 H171088 10.570 1.350 10.624 3.3389 -2.9751 0.3435 + 5232TIP3 H271089 10.600 1.324 10.478 -1.4716 -1.8542 -1.0160 + 5233TIP3 OH271090 0.856 9.598 12.952 0.3561 -0.2264 -0.5763 + 5233TIP3 H171091 0.849 9.637 12.864 1.5951 -1.1071 -1.1117 + 5233TIP3 H271092 0.941 9.554 12.950 -1.2365 -3.5748 -0.2930 + 5234TIP3 OH271093 9.755 5.084 8.751 0.0247 0.1622 0.6515 + 5234TIP3 H171094 9.703 5.008 8.724 -0.5797 0.9926 -0.6317 + 5234TIP3 H271095 9.691 5.154 8.761 0.6680 0.7046 1.0844 + 5235TIP3 OH271096 0.391 10.456 13.727 0.7089 0.2208 -0.7219 + 5235TIP3 H171097 0.459 10.524 13.722 0.0965 0.7662 -2.6379 + 5235TIP3 H271098 0.396 10.411 13.642 -0.4599 -0.5788 -0.3889 + 5236TIP3 OH271099 5.739 1.386 15.121 -0.0327 -0.0461 -0.1882 + 5236TIP3 H171100 5.770 1.422 15.204 0.5593 -0.8950 -0.0296 + 5236TIP3 H271101 5.816 1.345 15.082 -0.1153 0.9963 -1.5354 + 5237TIP3 OH271102 4.946 11.426 12.592 -0.1175 0.0184 0.4632 + 5237TIP3 H171103 5.029 11.379 12.580 -1.4656 -2.4264 0.0759 + 5237TIP3 H271104 4.887 11.388 12.528 -1.0695 3.1590 -0.7054 + 5238TIP3 OH271105 4.911 6.859 10.866 0.2475 0.4004 -0.2716 + 5238TIP3 H171106 4.866 6.904 10.937 0.1214 1.3621 -0.9460 + 5238TIP3 H271107 4.969 6.797 10.910 0.4119 1.2070 0.6786 + 5239TIP3 OH271108 5.858 7.616 14.648 -0.3954 -0.2861 0.2256 + 5239TIP3 H171109 5.873 7.660 14.731 -0.5767 -0.0421 0.1312 + 5239TIP3 H271110 5.938 7.565 14.633 0.2577 0.8145 -0.1605 + 5240TIP3 OH271111 8.145 9.486 12.472 -0.2309 -0.1257 -0.4825 + 5240TIP3 H171112 8.240 9.484 12.488 -0.3738 -0.4835 0.3489 + 5240TIP3 H271113 8.111 9.411 12.521 -0.6461 -1.6405 -2.8732 + 5241TIP3 OH271114 2.251 1.555 11.785 0.2335 -0.0723 0.5460 + 5241TIP3 H171115 2.345 1.546 11.767 0.2907 1.0331 0.1741 + 5241TIP3 H271116 2.209 1.504 11.716 0.5432 0.5757 -0.1358 + 5242TIP3 OH271117 3.595 11.112 12.738 0.3896 -0.0312 0.0465 + 5242TIP3 H171118 3.644 11.045 12.691 1.1948 -2.3625 3.7803 + 5242TIP3 H271119 3.652 11.136 12.812 -1.5260 1.8486 1.0111 + 5243TIP3 OH271120 9.285 10.565 9.309 -0.2770 0.7274 0.0261 + 5243TIP3 H171121 9.344 10.500 9.272 -0.8227 0.5903 -0.6236 + 5243TIP3 H271122 9.286 10.637 9.246 -0.3212 0.9955 0.3279 + 5244TIP3 OH271123 4.995 7.206 9.933 0.1887 0.3338 -0.3717 + 5244TIP3 H171124 4.971 7.120 9.898 1.5880 0.1671 -0.9682 + 5244TIP3 H271125 4.934 7.220 10.005 -1.2200 -0.3569 -1.3884 + 5245TIP3 OH271126 3.100 2.565 12.314 0.0214 -0.0560 -0.2614 + 5245TIP3 H171127 3.141 2.589 12.231 -0.0796 -0.5122 -0.4435 + 5245TIP3 H271128 3.025 2.511 12.289 -1.9204 2.3531 -0.0796 + 5246TIP3 OH271129 9.773 7.472 11.018 -0.3742 -0.1088 0.2075 + 5246TIP3 H171130 9.811 7.385 11.010 -0.3183 0.0138 -1.0624 + 5246TIP3 H271131 9.843 7.525 11.057 -0.8188 -0.8715 2.1494 + 5247TIP3 OH271132 11.438 8.396 13.137 0.2534 -0.4562 0.1251 + 5247TIP3 H171133 11.482 8.480 13.136 -0.2280 -0.2043 -1.2457 + 5247TIP3 H271134 11.503 8.335 13.172 0.6200 0.4481 1.0773 + 5248TIP3 OH271135 9.124 4.439 9.670 -0.4068 -0.0965 -0.0741 + 5248TIP3 H171136 9.052 4.404 9.723 -2.1798 0.7648 -1.7900 + 5248TIP3 H271137 9.109 4.533 9.667 0.9664 0.1441 -0.2655 + 5249TIP3 OH271138 5.739 1.284 10.124 0.5275 -0.1380 0.0756 + 5249TIP3 H171139 5.761 1.191 10.113 -2.0054 -0.6853 -0.8542 + 5249TIP3 H271140 5.645 1.289 10.108 0.4323 2.4775 0.9958 + 5250TIP3 OH271141 9.025 7.781 10.419 -0.1773 0.4564 0.2613 + 5250TIP3 H171142 9.104 7.778 10.365 2.2452 -0.6782 3.5294 + 5250TIP3 H271143 8.956 7.751 10.361 1.5046 2.4279 -3.0652 + 5251TIP3 OH271144 10.074 1.888 12.986 -0.4198 -0.1531 -0.0476 + 5251TIP3 H171145 10.033 1.804 12.966 -0.4883 0.2252 -1.6922 + 5251TIP3 H271146 10.165 1.876 12.961 0.1721 -0.4976 2.1079 + 5252TIP3 OH271147 6.062 7.777 15.231 -0.0620 -0.4701 0.2369 + 5252TIP3 H171148 6.124 7.831 15.180 -1.5457 0.8308 -0.2842 + 5252TIP3 H271149 6.043 7.830 15.308 -2.1027 0.1635 -0.6300 + 5253TIP3 OH271150 9.092 9.314 11.647 0.2614 0.7218 0.0549 + 5253TIP3 H171151 9.096 9.366 11.728 1.0686 -0.3185 0.7147 + 5253TIP3 H271152 9.163 9.251 11.656 0.7995 1.0025 -1.7894 + 5254TIP3 OH271153 11.158 10.704 10.779 0.2481 0.2727 -0.3735 + 5254TIP3 H171154 11.070 10.667 10.774 -0.0469 0.5359 1.9455 + 5254TIP3 H271155 11.144 10.796 10.801 1.0947 0.4442 -0.5325 + 5255TIP3 OH271156 8.031 7.079 10.378 0.1130 0.3693 0.0203 + 5255TIP3 H171157 7.941 7.054 10.399 -0.0680 0.2550 -0.8616 + 5255TIP3 H271158 8.029 7.103 10.286 1.1974 -0.6344 -0.2933 + 5256TIP3 OH271159 7.476 5.646 7.804 0.3066 -0.4063 0.4000 + 5256TIP3 H171160 7.386 5.644 7.835 -0.1682 0.1004 -0.8850 + 5256TIP3 H271161 7.500 5.739 7.804 0.6778 -0.4969 0.3014 + 5257TIP3 OH271162 11.471 3.783 13.861 0.0728 -0.1149 -0.0619 + 5257TIP3 H171163 11.513 3.850 13.807 -2.2785 2.2819 0.8331 + 5257TIP3 H271164 11.377 3.795 13.844 -0.6592 -0.3983 3.1523 + 5258TIP3 OH271165 4.888 7.964 11.034 0.2793 -0.1078 0.1978 + 5258TIP3 H171166 4.876 7.872 11.054 0.5798 -0.2726 -0.3603 + 5258TIP3 H271167 4.807 7.990 10.989 0.5652 -0.3394 -0.4677 + 5259TIP3 OH271168 7.352 3.112 14.883 0.2933 0.2405 0.6589 + 5259TIP3 H171169 7.289 3.121 14.812 0.8934 2.3674 0.3365 + 5259TIP3 H271170 7.390 3.199 14.893 1.9642 -0.5828 1.9822 + 5260TIP3 OH271171 9.846 8.026 8.641 0.3115 -0.1908 -0.3902 + 5260TIP3 H171172 9.926 8.039 8.590 0.5749 -1.5160 -0.3716 + 5260TIP3 H271173 9.780 8.078 8.596 1.2770 1.2938 -0.1394 + 5261TIP3 OH271174 10.471 5.127 8.755 0.2830 -0.6521 0.2516 + 5261TIP3 H171175 10.425 5.166 8.680 -1.3184 2.7914 2.7437 + 5261TIP3 H271176 10.418 5.050 8.778 -1.3977 0.3661 -0.0093 + 5262TIP3 OH271177 7.624 5.773 14.780 -0.1197 0.3046 -0.0417 + 5262TIP3 H171178 7.571 5.788 14.701 2.2527 -1.6339 -2.1868 + 5262TIP3 H271179 7.584 5.696 14.820 -1.0017 0.9644 0.3877 + 5263TIP3 OH271180 8.524 6.438 12.624 -0.3182 0.8064 -0.4673 + 5263TIP3 H171181 8.482 6.471 12.703 -0.0275 2.7274 -1.0590 + 5263TIP3 H271182 8.485 6.352 12.610 0.0235 0.1704 2.0325 + 5264TIP3 OH271183 5.490 2.239 10.788 0.3768 0.3935 0.2583 + 5264TIP3 H171184 5.534 2.230 10.872 1.5463 1.3335 -0.2233 + 5264TIP3 H271185 5.520 2.324 10.754 1.6653 -0.8820 -2.0580 + 5265TIP3 OH271186 5.501 7.760 16.405 0.1820 0.2098 -0.2381 + 5265TIP3 H171187 5.496 7.755 16.309 3.4547 -1.6160 -0.4455 + 5265TIP3 H271188 5.428 7.706 16.436 -0.7760 0.6261 -1.6660 + 5266TIP3 OH271189 9.707 4.894 14.971 0.0258 0.6014 -0.0067 + 5266TIP3 H171190 9.714 4.946 14.891 1.4464 -0.7024 -0.7876 + 5266TIP3 H271191 9.769 4.934 15.032 0.6494 0.2262 -0.3848 + 5267TIP3 OH271192 4.504 7.795 10.922 0.4202 0.5199 -0.0054 + 5267TIP3 H171193 4.493 7.746 11.004 0.0518 2.1765 0.9910 + 5267TIP3 H271194 4.423 7.780 10.874 -0.3504 1.3837 0.9915 + 5268TIP3 OH271195 3.258 0.439 14.981 0.0307 -0.1239 -0.6101 + 5268TIP3 H171196 3.309 0.438 15.062 -0.4003 -1.0475 -0.3414 + 5268TIP3 H271197 3.309 0.495 14.922 -0.0178 1.1810 0.5172 + 5269TIP3 OH271198 10.286 9.436 10.671 0.1423 -0.2198 -0.0838 + 5269TIP3 H171199 10.236 9.517 10.672 1.1293 0.3982 0.6804 + 5269TIP3 H271200 10.224 9.370 10.703 -0.4712 0.3496 -0.0760 + 5270TIP3 OH271201 5.417 9.951 14.777 0.3882 0.1920 -0.1595 + 5270TIP3 H171202 5.347 9.999 14.821 -1.9184 -3.8315 1.1356 + 5270TIP3 H271203 5.487 9.946 14.842 -1.0528 -1.5520 1.3805 + 5271TIP3 OH271204 10.468 5.629 12.968 -0.2742 -0.3051 -0.0154 + 5271TIP3 H171205 10.380 5.651 12.940 -1.6762 -1.2330 3.1788 + 5271TIP3 H271206 10.474 5.534 12.955 -0.7402 -0.6540 1.9881 + 5272TIP3 OH271207 2.967 4.988 10.777 -0.0182 0.2645 0.1125 + 5272TIP3 H171208 3.022 4.911 10.796 -1.4199 -1.1624 -1.2630 + 5272TIP3 H271209 3.003 5.023 10.696 1.4549 1.9646 1.4131 + 5273TIP3 OH271210 10.756 5.150 10.383 -0.0907 0.5140 0.4050 + 5273TIP3 H171211 10.771 5.059 10.407 0.1640 0.7174 1.0260 + 5273TIP3 H271212 10.791 5.157 10.294 1.2866 0.3745 0.9071 + 5274TIP3 OH271213 2.658 10.876 8.726 0.2756 -0.1895 -0.8891 + 5274TIP3 H171214 2.691 10.802 8.776 1.6681 -0.0076 -1.4967 + 5274TIP3 H271215 2.707 10.951 8.760 -1.5699 0.5920 0.1654 + 5275TIP3 OH271216 3.850 8.498 13.850 -0.3175 0.7756 -0.2765 + 5275TIP3 H171217 3.889 8.434 13.790 0.7037 1.5509 -0.4708 + 5275TIP3 H271218 3.805 8.560 13.793 -0.3048 0.8813 -0.1721 + 5276TIP3 OH271219 9.299 10.446 11.447 0.2699 0.0965 0.2322 + 5276TIP3 H171220 9.299 10.502 11.370 -0.3981 0.3333 0.4032 + 5276TIP3 H271221 9.235 10.378 11.427 -0.0778 0.2920 0.6674 + 5277TIP3 OH271222 3.677 9.888 10.407 0.3051 -0.3274 -0.3164 + 5277TIP3 H171223 3.738 9.940 10.458 -0.0422 -0.0636 -0.1680 + 5277TIP3 H271224 3.726 9.862 10.329 0.9609 -1.0571 0.3321 + 5278TIP3 OH271225 9.031 8.104 14.098 0.1418 -0.0615 -0.5241 + 5278TIP3 H171226 9.048 8.153 14.018 -2.1872 -2.0733 -2.4361 + 5278TIP3 H271227 8.963 8.153 14.143 -1.0715 -0.6731 -1.6364 + 5279TIP3 OH271228 4.671 0.925 13.150 -0.7302 -0.4780 0.3594 + 5279TIP3 H171229 4.602 0.976 13.191 -0.8088 0.2326 -0.6111 + 5279TIP3 H271230 4.749 0.980 13.159 -0.5192 -0.8078 0.5326 + 5280TIP3 OH271231 1.131 4.712 9.102 0.3693 0.1154 -0.0024 + 5280TIP3 H171232 1.039 4.727 9.121 0.6955 0.3463 1.5533 + 5280TIP3 H271233 1.164 4.797 9.071 0.0221 -0.0272 -0.7804 + 5281TIP3 OH271234 5.317 7.475 15.423 0.4617 0.3329 -0.0739 + 5281TIP3 H171235 5.331 7.428 15.506 -0.1260 0.5001 0.1269 + 5281TIP3 H271236 5.378 7.549 15.426 -0.5050 1.1220 0.8325 + 5282TIP3 OH271237 5.743 0.524 17.579 -0.1241 0.2032 0.3080 + 5282TIP3 H171238 5.802 0.558 17.512 0.1829 -0.2562 0.3421 + 5282TIP3 H271239 5.686 0.463 17.531 1.7942 -2.1880 0.8742 + 5283TIP3 OH271240 2.601 7.863 10.090 -0.4732 -0.1575 -0.1103 + 5283TIP3 H171241 2.508 7.886 10.081 -0.3797 0.0459 -0.5553 + 5283TIP3 H271242 2.602 7.767 10.092 -0.6034 -0.1878 -1.1282 + 5284TIP3 OH271243 4.152 1.469 16.353 -0.4022 0.3151 -0.0040 + 5284TIP3 H171244 4.155 1.543 16.413 -0.8428 -0.2145 0.6799 + 5284TIP3 H271245 4.238 1.428 16.362 -0.2806 0.5405 -0.1291 + 5285TIP3 OH271246 7.431 7.384 13.619 0.0206 0.4341 -0.0710 + 5285TIP3 H171247 7.384 7.302 13.633 -1.1682 0.5723 -2.6798 + 5285TIP3 H271248 7.368 7.452 13.645 1.2884 0.6248 2.8861 + 5286TIP3 OH271249 4.936 -0.004 11.871 -0.3373 -0.5230 -0.3423 + 5286TIP3 H171250 4.899 0.084 11.868 -0.8396 -0.6214 1.6629 + 5286TIP3 H271251 4.862 -0.062 11.850 -0.7276 -0.5753 1.0542 + 5287TIP3 OH271252 10.772 4.035 11.757 -0.1727 0.5955 0.4412 + 5287TIP3 H171253 10.849 4.067 11.804 -0.2455 1.0842 0.2348 + 5287TIP3 H271254 10.758 4.099 11.687 0.8447 -0.8806 -1.2118 + 5288TIP3 OH271255 2.879 5.238 15.193 -0.1637 -0.1827 -0.1864 + 5288TIP3 H171256 2.870 5.268 15.102 1.3953 -0.4721 -0.4591 + 5288TIP3 H271257 2.940 5.164 15.188 0.0389 -0.1192 1.1063 + 5289TIP3 OH271258 4.276 1.749 10.475 -0.1568 0.3225 -0.9158 + 5289TIP3 H171259 4.259 1.739 10.569 -2.9560 0.7672 -1.2785 + 5289TIP3 H271260 4.370 1.762 10.468 -0.0185 1.4704 1.9399 + 5290TIP3 OH271261 9.515 3.033 9.163 0.7106 0.3028 -0.7105 + 5290TIP3 H171262 9.463 2.973 9.110 0.7708 0.5873 -1.0984 + 5290TIP3 H271263 9.535 2.984 9.243 1.1820 -0.3673 -1.2317 + 5291TIP3 OH271264 7.260 4.312 13.205 -0.6161 -0.6194 -0.1458 + 5291TIP3 H171265 7.208 4.277 13.133 -0.6081 0.2808 -0.5969 + 5291TIP3 H271266 7.340 4.343 13.164 -1.3250 1.4994 -0.0522 + 5292TIP3 OH271267 8.166 2.740 7.863 0.0738 -0.2771 0.1727 + 5292TIP3 H171268 8.141 2.785 7.944 -0.1268 0.5799 -0.3519 + 5292TIP3 H271269 8.204 2.657 7.893 -1.2606 -0.5971 1.0834 + 5293TIP3 OH271270 6.755 4.782 10.083 0.4592 -0.2142 -0.5675 + 5293TIP3 H171271 6.732 4.841 10.154 0.9573 1.3803 -1.6708 + 5293TIP3 H271272 6.684 4.791 10.020 1.0169 -0.0087 -1.1883 + 5294TIP3 OH271273 4.310 8.669 12.117 0.0375 -0.2796 -0.2305 + 5294TIP3 H171274 4.254 8.653 12.192 -0.2428 2.5213 0.2665 + 5294TIP3 H271275 4.254 8.654 12.041 0.2177 -2.7430 0.0287 + 5295TIP3 OH271276 6.075 10.808 8.240 0.1636 -0.0652 0.0309 + 5295TIP3 H171277 5.998 10.865 8.233 0.7209 0.7139 0.1258 + 5295TIP3 H271278 6.082 10.788 8.333 0.7440 0.8101 0.1801 + 5296TIP3 OH271279 8.041 10.671 12.603 -0.2406 -0.2543 0.5415 + 5296TIP3 H171280 8.016 10.722 12.680 -1.7868 0.7457 -0.5527 + 5296TIP3 H271281 7.958 10.658 12.556 0.5182 -1.6457 -0.4905 + 5297TIP3 OH271282 11.452 0.783 11.003 0.0033 0.1971 0.0043 + 5297TIP3 H171283 11.472 0.870 11.037 2.2644 -0.4450 0.4451 + 5297TIP3 H271284 11.399 0.743 11.072 1.4950 0.1938 1.1953 + 5298TIP3 OH271285 3.877 1.098 16.545 -0.1503 0.1972 -0.0324 + 5298TIP3 H171286 3.865 1.005 16.527 -1.0141 0.2887 0.0259 + 5298TIP3 H271287 3.792 1.137 16.524 0.7885 1.2986 -2.0575 + 5299TIP3 OH271288 6.236 4.736 9.644 0.4668 -0.3186 -0.0554 + 5299TIP3 H171289 6.191 4.656 9.670 -0.3256 -0.0100 -0.4395 + 5299TIP3 H271290 6.173 4.782 9.588 1.5964 -0.3250 -1.3886 + 5300TIP3 OH271291 2.119 8.517 11.072 -0.1108 0.0190 -0.7354 + 5300TIP3 H171292 2.196 8.522 11.128 -0.1107 1.7062 -0.8163 + 5300TIP3 H271293 2.153 8.501 10.985 0.2981 1.9031 -0.9682 + 5301TIP3 OH271294 2.753 8.511 15.265 -0.9518 -0.4106 0.1138 + 5301TIP3 H171295 2.773 8.572 15.336 1.6458 0.1568 -0.9778 + 5301TIP3 H271296 2.800 8.431 15.289 -1.8216 -0.9533 0.0443 + 5302TIP3 OH271297 6.903 6.216 10.447 -0.5092 -0.2553 0.3287 + 5302TIP3 H171298 6.850 6.196 10.524 0.3231 -0.2795 0.9003 + 5302TIP3 H271299 6.993 6.210 10.477 -0.1360 2.8906 0.1946 + 5303TIP3 OH271300 8.053 1.226 15.438 -0.2691 0.2137 -0.1848 + 5303TIP3 H171301 8.102 1.291 15.488 -0.4068 -0.7650 1.3085 + 5303TIP3 H271302 7.969 1.220 15.484 -0.4930 -0.5670 -0.6775 + 5304TIP3 OH271303 7.742 1.954 13.677 0.3043 0.1470 0.4420 + 5304TIP3 H171304 7.801 1.880 13.687 0.6515 0.1431 -1.3197 + 5304TIP3 H271305 7.792 2.019 13.628 -0.6554 0.7319 0.1932 + 5305TIP3 OH271306 10.333 6.848 11.238 -0.2825 0.4553 0.2363 + 5305TIP3 H171307 10.312 6.757 11.256 -0.1112 0.3098 -0.2920 + 5305TIP3 H271308 10.345 6.852 11.143 -0.5389 1.0778 0.2266 + 5306TIP3 OH271309 11.438 1.480 12.846 -0.1273 -0.4908 -0.2251 + 5306TIP3 H171310 11.464 1.474 12.938 -1.2958 -0.1388 0.1418 + 5306TIP3 H271311 11.515 1.448 12.798 -0.1177 -2.3749 0.9300 + 5307TIP3 OH271312 0.533 0.701 9.770 -0.1202 -0.1192 0.0578 + 5307TIP3 H171313 0.554 0.761 9.698 0.6439 -0.4576 -0.0110 + 5307TIP3 H271314 0.588 0.625 9.754 1.7280 0.6501 2.1714 + 5308TIP3 OH271315 5.651 8.200 12.113 0.3995 -0.9072 0.0801 + 5308TIP3 H171316 5.726 8.162 12.159 1.7293 1.0196 -0.3876 + 5308TIP3 H271317 5.667 8.294 12.115 -1.9217 -0.4560 -0.2396 + 5309TIP3 OH271318 10.909 7.976 10.058 0.2486 -0.1828 0.2127 + 5309TIP3 H171319 10.845 8.031 10.013 0.9144 -0.0181 -0.5612 + 5309TIP3 H271320 10.857 7.922 10.118 -0.4569 0.9581 0.6502 + 5310TIP3 OH271321 9.119 6.012 12.137 0.4005 -0.3529 -0.1602 + 5310TIP3 H171322 9.082 6.023 12.049 -0.8056 -1.6982 0.1424 + 5310TIP3 H271323 9.157 5.924 12.136 1.7881 0.2168 0.1968 + 5311TIP3 OH271324 7.498 7.368 12.803 0.2529 0.3489 0.1467 + 5311TIP3 H171325 7.494 7.448 12.751 -1.9069 1.2472 1.5961 + 5311TIP3 H271326 7.436 7.309 12.761 1.9178 -0.6820 -0.9824 + 5312TIP3 OH271327 9.919 0.161 11.034 0.4732 -0.1947 -0.2709 + 5312TIP3 H171328 9.954 0.110 11.107 -0.9918 -1.4923 -0.4163 + 5312TIP3 H271329 9.874 0.096 10.979 -2.9147 1.3772 0.3689 + 5313TIP3 OH271330 8.104 5.896 13.832 -0.1294 0.0226 -0.1729 + 5313TIP3 H171331 8.087 5.802 13.831 1.5007 -0.3425 0.8887 + 5313TIP3 H271332 8.078 5.924 13.920 0.3508 0.3473 -0.1299 + 5314TIP3 OH271333 6.254 10.928 14.947 0.2927 0.2360 0.0927 + 5314TIP3 H171334 6.283 11.005 14.996 0.2576 -0.0869 0.6271 + 5314TIP3 H271335 6.207 10.875 15.011 -0.9347 0.4395 -0.5985 + 5315TIP3 OH271336 6.966 1.537 10.512 -0.2945 0.1472 0.0096 + 5315TIP3 H171337 6.926 1.489 10.585 -0.9413 1.4709 0.5708 + 5315TIP3 H271338 7.043 1.580 10.552 -0.9342 1.2837 0.0690 + 5316TIP3 OH271339 7.569 4.565 14.108 0.4910 0.5361 0.4000 + 5316TIP3 H171340 7.525 4.650 14.105 1.0497 0.8103 -0.6320 + 5316TIP3 H271341 7.640 4.578 14.171 0.1334 0.6169 0.7858 + 5317TIP3 OH271342 4.266 1.272 12.038 0.3541 0.1871 0.0371 + 5317TIP3 H171343 4.318 1.213 12.092 1.2413 1.9564 1.1989 + 5317TIP3 H271344 4.295 1.360 12.062 -1.3822 1.1604 -1.1439 + 5318TIP3 OH271345 1.371 0.673 13.528 0.4381 0.3130 0.3288 + 5318TIP3 H171346 1.328 0.667 13.613 0.5056 -1.5966 0.2723 + 5318TIP3 H271347 1.316 0.732 13.477 -0.3380 0.4172 1.2621 + 5319TIP3 OH271348 4.319 3.410 12.931 -0.1737 0.0939 0.0367 + 5319TIP3 H171349 4.345 3.368 13.013 1.9452 1.6577 0.2431 + 5319TIP3 H271350 4.323 3.340 12.866 -1.1438 -0.9941 1.1086 + 5320TIP3 OH271351 11.086 2.737 8.230 -0.1827 -0.2973 -0.1207 + 5320TIP3 H171352 11.069 2.765 8.140 -2.6563 1.3038 0.7288 + 5320TIP3 H271353 11.134 2.811 8.269 0.2235 -0.6634 0.0818 + 5321TIP3 OH271354 9.491 6.712 13.635 -0.4282 -0.1776 0.0666 + 5321TIP3 H171355 9.416 6.680 13.685 -0.0592 -0.2302 0.5914 + 5321TIP3 H271356 9.462 6.708 13.543 -1.6668 1.3829 0.3443 + 5322TIP3 OH271357 10.083 7.279 9.772 0.1096 1.4252 0.2459 + 5322TIP3 H171358 10.041 7.301 9.688 0.6389 0.5950 -0.2477 + 5322TIP3 H271359 10.061 7.353 9.829 1.5247 3.0809 -1.2397 + 5323TIP3 OH271360 0.365 5.674 15.066 0.5659 -1.0033 0.0793 + 5323TIP3 H171361 0.315 5.750 15.094 2.5226 1.0985 -1.7243 + 5323TIP3 H271362 0.302 5.602 15.066 -2.2965 1.2880 -1.4059 + 5324TIP3 OH271363 9.253 2.991 8.611 -0.4006 0.0747 0.3899 + 5324TIP3 H171364 9.295 2.960 8.531 -2.3641 1.0812 -1.1182 + 5324TIP3 H271365 9.315 3.054 8.647 0.7969 -0.8657 0.0349 + 5325TIP3 OH271366 3.876 8.301 13.225 0.3946 0.0251 0.6607 + 5325TIP3 H171367 3.885 8.206 13.231 -1.5642 -0.1651 1.5284 + 5325TIP3 H271368 3.922 8.335 13.301 -0.7591 -0.4256 1.5958 + 5326TIP3 OH271369 6.305 1.797 13.474 -0.0801 -0.4222 0.4047 + 5326TIP3 H171370 6.229 1.751 13.438 1.2970 -1.8795 -0.8135 + 5326TIP3 H271371 6.338 1.740 13.543 0.1156 0.0053 0.6697 + 5327TIP3 OH271372 7.362 5.341 13.813 0.3386 -0.5143 0.2365 + 5327TIP3 H171373 7.419 5.353 13.889 -1.4931 1.1757 1.4525 + 5327TIP3 H271374 7.379 5.417 13.758 -0.1133 -0.4292 0.2085 + 5328TIP3 OH271375 2.255 11.240 8.573 -0.6242 0.6012 -0.2077 + 5328TIP3 H171376 2.345 11.263 8.551 -0.1609 -0.3701 0.5673 + 5328TIP3 H271377 2.202 11.279 8.504 0.3272 1.7999 -0.2786 + 5329TIP3 OH271378 10.211 9.502 13.123 -0.0094 -0.6019 0.2456 + 5329TIP3 H171379 10.246 9.413 13.119 1.9971 0.1231 0.4707 + 5329TIP3 H271380 10.191 9.523 13.032 -1.0813 -1.4776 0.2615 + 5330TIP3 OH271381 5.910 3.804 14.373 -0.1894 -0.4030 -0.3688 + 5330TIP3 H171382 5.880 3.827 14.285 0.7913 -0.4531 -0.7334 + 5330TIP3 H271383 5.873 3.718 14.389 -0.1025 -0.5380 -0.8720 + 5331TIP3 OH271384 9.353 8.128 16.569 0.2876 0.5578 0.0286 + 5331TIP3 H171385 9.413 8.055 16.583 0.1904 0.6513 1.0043 + 5331TIP3 H271386 9.379 8.165 16.485 -0.3914 -1.2859 -1.0313 + 5332TIP3 OH271387 4.512 3.754 13.826 -0.4443 0.2864 -0.0777 + 5332TIP3 H171388 4.452 3.770 13.899 -0.6623 -1.7996 0.2659 + 5332TIP3 H271389 4.512 3.659 13.815 1.9346 0.3040 -0.8210 + 5333TIP3 OH271390 2.459 0.636 12.106 0.5756 -0.0305 0.4390 + 5333TIP3 H171391 2.424 0.599 12.025 -0.4121 1.5672 0.0888 + 5333TIP3 H271392 2.464 0.562 12.166 -1.8869 -0.6885 -0.0467 + 5334TIP3 OH271393 5.771 7.308 9.419 0.0841 -0.3700 0.3828 + 5334TIP3 H171394 5.776 7.281 9.511 0.1175 -1.3690 0.0907 + 5334TIP3 H271395 5.767 7.404 9.423 0.9134 -0.3537 1.3974 + 5335TIP3 OH271396 2.138 8.759 8.571 -0.5874 -0.6594 -0.4600 + 5335TIP3 H171397 2.065 8.763 8.632 0.6299 -0.7386 1.0694 + 5335TIP3 H271398 2.097 8.760 8.484 -2.4001 -1.1719 0.3395 + 5336TIP3 OH271399 10.501 2.905 11.342 0.0410 0.2202 -0.5707 + 5336TIP3 H171400 10.485 2.941 11.255 0.9725 -1.1228 -1.3306 + 5336TIP3 H271401 10.421 2.859 11.364 -0.3617 0.9292 -0.5066 + 5337TIP3 OH271402 6.118 7.517 12.622 -0.0344 0.1759 0.6996 + 5337TIP3 H171403 6.029 7.481 12.618 0.9450 -2.3670 -0.7339 + 5337TIP3 H271404 6.153 7.505 12.534 1.6777 1.3402 1.1596 + 5338TIP3 OH271405 7.122 0.826 8.717 0.0270 0.4222 -0.5877 + 5338TIP3 H171406 7.134 0.734 8.695 -0.8239 0.0037 0.5696 + 5338TIP3 H271407 7.206 0.867 8.695 0.0642 -0.3992 -2.1071 + 5339TIP3 OH271408 8.979 5.550 12.340 -0.1579 -0.0193 -0.1263 + 5339TIP3 H171409 8.973 5.532 12.246 -2.8091 -0.4392 0.0616 + 5339TIP3 H271410 8.982 5.464 12.382 2.8777 0.1179 0.2139 + 5340TIP3 OH271411 9.735 11.473 8.350 -0.4001 -0.3261 -0.3820 + 5340TIP3 H171412 9.797 11.511 8.287 -0.2945 -1.5778 -1.0700 + 5340TIP3 H271413 9.737 11.379 8.331 -2.1990 -0.4407 -0.1205 + 5341TIP3 OH271414 8.824 3.719 14.101 -0.4193 -0.1999 0.1380 + 5341TIP3 H171415 8.772 3.794 14.131 1.0949 0.3816 1.4503 + 5341TIP3 H271416 8.854 3.677 14.181 -0.9809 -2.0893 -0.5801 + 5342TIP3 OH271417 3.222 8.382 14.617 -0.6750 -0.5675 0.5266 + 5342TIP3 H171418 3.287 8.419 14.557 -1.9581 0.1806 -0.4723 + 5342TIP3 H271419 3.147 8.441 14.609 -2.5075 -2.8659 -0.4536 + 5343TIP3 OH271420 1.652 0.146 12.064 0.3639 -0.4020 0.4047 + 5343TIP3 H171421 1.585 0.213 12.056 1.6371 1.0037 1.1114 + 5343TIP3 H271422 1.729 0.183 12.020 1.4208 -0.9077 1.7537 + 5344TIP3 OH271423 6.747 4.969 12.773 -0.6530 0.3160 0.1119 + 5344TIP3 H171424 6.764 4.959 12.679 4.1453 -0.8616 0.8393 + 5344TIP3 H271425 6.746 4.879 12.807 2.2956 0.7270 1.6250 + 5345TIP3 OH271426 7.989 0.555 14.467 -0.2023 -0.2743 0.2911 + 5345TIP3 H171427 7.976 0.560 14.562 -1.5976 0.2430 0.1022 + 5345TIP3 H271428 7.909 0.512 14.435 1.3428 -2.8184 -0.4328 + 5346TIP3 OH271429 10.505 7.558 15.635 0.2581 -0.3105 -0.7838 + 5346TIP3 H171430 10.447 7.606 15.575 -0.6358 -2.6916 -1.9490 + 5346TIP3 H271431 10.576 7.620 15.654 -0.9593 1.5490 -1.9407 + 5347TIP3 OH271432 8.757 2.023 8.458 -0.1256 0.4362 -0.2492 + 5347TIP3 H171433 8.800 2.080 8.395 3.0573 0.3129 1.6238 + 5347TIP3 H271434 8.804 1.940 8.452 -0.7842 -0.0777 1.2219 + 5348TIP3 OH271435 6.274 8.104 9.873 0.1820 -0.0971 0.2338 + 5348TIP3 H171436 6.244 8.161 9.944 0.3178 3.4988 -2.3551 + 5348TIP3 H271437 6.194 8.085 9.823 0.4737 -0.4610 -0.0986 + 5349TIP3 OH271438 1.459 8.680 9.661 -0.3696 0.0009 -0.3290 + 5349TIP3 H171439 1.431 8.589 9.670 0.4306 -0.1310 1.1211 + 5349TIP3 H271440 1.378 8.729 9.652 -0.9586 -0.6128 1.3400 + 5350TIP3 OH271441 1.283 11.193 8.943 -0.0260 0.1392 -0.1625 + 5350TIP3 H171442 1.371 11.176 8.978 -1.2439 -2.2595 2.1289 + 5350TIP3 H271443 1.272 11.287 8.951 2.0651 0.4035 0.2090 + 5351TIP3 OH271444 3.916 0.976 15.952 0.1310 -0.7124 -0.2338 + 5351TIP3 H171445 3.958 1.052 15.993 -1.2111 -0.1543 0.1385 + 5351TIP3 H271446 3.827 1.005 15.932 -0.6730 -2.4348 0.6372 + 5352TIP3 OH271447 1.246 1.288 8.553 -0.1144 0.0517 -0.0818 + 5352TIP3 H171448 1.199 1.284 8.637 -2.6889 1.5575 -1.3427 + 5352TIP3 H271449 1.297 1.368 8.558 1.2240 -0.8091 0.7019 + 5353TIP3 OH271450 11.056 0.604 13.493 -0.4339 -0.2727 0.6047 + 5353TIP3 H171451 11.054 0.529 13.433 -0.0558 -0.1867 0.4807 + 5353TIP3 H271452 11.012 0.674 13.445 1.4494 0.3441 -0.3456 + 5354TIP3 OH271453 7.094 2.330 10.271 0.4310 -0.0691 -0.2777 + 5354TIP3 H171454 7.087 2.351 10.178 0.7204 1.4223 0.0202 + 5354TIP3 H271455 7.089 2.234 10.274 -1.5523 -0.0825 -1.6527 + 5355TIP3 OH271456 1.323 3.458 7.880 -0.0075 -0.4335 -0.4991 + 5355TIP3 H171457 1.317 3.364 7.897 1.1153 -0.4533 -0.1359 + 5355TIP3 H271458 1.416 3.475 7.869 -0.2550 0.5173 -1.3249 + 5356TIP3 OH271459 5.255 2.421 10.526 0.1412 0.6664 0.5650 + 5356TIP3 H171460 5.272 2.393 10.436 0.6483 1.3124 0.4525 + 5356TIP3 H271461 5.267 2.342 10.578 -0.2425 0.2655 0.0643 + 5357TIP3 OH271462 9.191 6.032 15.183 -0.3306 -0.0976 -0.1587 + 5357TIP3 H171463 9.223 5.966 15.245 0.8204 -0.3280 -0.9596 + 5357TIP3 H271464 9.133 5.983 15.124 -0.2752 -0.1868 -0.1398 + 5358TIP3 OH271465 9.315 1.449 15.587 0.0574 0.3615 -0.2959 + 5358TIP3 H171466 9.337 1.518 15.650 -0.8986 -0.4018 0.9224 + 5358TIP3 H271467 9.335 1.487 15.501 1.4067 1.4239 0.4539 + 5359TIP3 OH271468 4.724 6.808 15.513 -0.6696 -0.1833 0.1463 + 5359TIP3 H171469 4.721 6.771 15.425 1.0341 -2.4259 0.9214 + 5359TIP3 H271470 4.634 6.831 15.533 -1.1541 -0.0619 -1.9813 + 5360TIP3 OH271471 3.659 2.895 13.868 -0.0911 -0.1011 0.2189 + 5360TIP3 H171472 3.661 2.933 13.780 0.9780 2.1863 1.1433 + 5360TIP3 H271473 3.751 2.881 13.889 -0.3874 -1.5273 0.6440 + 5361TIP3 OH271474 3.458 7.025 15.053 0.1569 0.1548 0.0103 + 5361TIP3 H171475 3.545 7.062 15.039 -0.0918 0.5493 -0.5215 + 5361TIP3 H271476 3.419 7.081 15.120 0.2997 0.0036 0.2185 + 5362TIP3 OH271477 0.288 0.926 13.306 -0.1441 -0.1602 -0.6506 + 5362TIP3 H171478 0.326 0.839 13.293 1.0217 0.2837 -0.3865 + 5362TIP3 H271479 0.284 0.964 13.218 -0.8890 -0.5618 -0.7981 + 5363TIP3 OH271480 11.140 5.827 12.933 -0.2816 0.8741 -0.4129 + 5363TIP3 H171481 11.056 5.832 12.979 -0.7863 1.3005 -1.3384 + 5363TIP3 H271482 11.133 5.747 12.880 -0.3129 1.1754 -0.8704 + 5364TIP3 OH271483 11.176 0.824 11.895 -0.3443 -0.0633 0.5212 + 5364TIP3 H171484 11.230 0.865 11.963 0.8099 -1.1469 0.3039 + 5364TIP3 H271485 11.231 0.755 11.859 -1.1724 0.0552 -1.0870 + 5365TIP3 OH271486 2.671 7.367 12.381 0.4667 0.3395 0.0664 + 5365TIP3 H171487 2.661 7.446 12.434 1.5212 1.0618 -0.7498 + 5365TIP3 H271488 2.739 7.390 12.317 0.1460 -0.9286 -0.7698 + 5366TIP3 OH271489 9.258 3.003 11.985 -0.5482 0.2778 0.0334 + 5366TIP3 H171490 9.336 2.974 11.938 -0.2502 -1.1409 1.3219 + 5366TIP3 H271491 9.268 2.967 12.073 -2.9193 -0.4635 0.0810 + 5367TIP3 OH271492 9.367 8.123 14.015 -0.7011 0.0117 0.2355 + 5367TIP3 H171493 9.299 8.169 13.966 -1.0581 0.5150 1.1797 + 5367TIP3 H271494 9.391 8.049 13.959 -0.7100 0.8677 -0.9429 + 5368TIP3 OH271495 0.024 0.673 13.562 0.4034 -0.1675 0.3566 + 5368TIP3 H171496 0.091 0.605 13.573 0.1477 -0.5243 -0.2198 + 5368TIP3 H271497 0.064 0.752 13.597 1.3202 -0.2616 -0.4195 + 5369TIP3 OH271498 2.729 7.600 9.942 0.1866 0.3265 0.7496 + 5369TIP3 H171499 2.637 7.587 9.963 -0.1289 1.3541 0.1080 + 5369TIP3 H271500 2.777 7.560 10.014 -0.5435 -4.8067 -1.2173 + 5370TIP3 OH271501 7.126 4.866 15.432 -0.5254 -0.3970 -0.3025 + 5370TIP3 H171502 7.122 4.902 15.521 0.4973 0.0551 -0.4302 + 5370TIP3 H271503 7.082 4.781 15.439 1.5899 -1.4545 1.1770 + 5371TIP3 OH271504 4.356 9.887 9.326 0.2437 0.6213 -0.4980 + 5371TIP3 H171505 4.374 9.906 9.234 2.7826 2.4636 0.2471 + 5371TIP3 H271506 4.382 9.967 9.372 0.2309 -0.6739 1.9283 + 5372TIP3 OH271507 7.744 1.091 8.252 0.1318 0.6901 -0.1473 + 5372TIP3 H171508 7.672 1.143 8.218 -0.5320 0.1149 0.3454 + 5372TIP3 H271509 7.748 1.014 8.196 -0.6981 -0.0577 0.7704 + 5373TIP3 OH271510 9.279 4.650 12.275 -0.0786 -0.6756 -0.1614 + 5373TIP3 H171511 9.256 4.742 12.284 2.4889 -0.0603 1.2127 + 5373TIP3 H271512 9.271 4.614 12.363 1.2307 -1.1377 -0.2061 + 5374TIP3 OH271513 7.334 9.398 14.270 -0.3242 0.3542 0.0829 + 5374TIP3 H171514 7.254 9.438 14.234 -0.3166 -0.1401 -0.4983 + 5374TIP3 H271515 7.312 9.379 14.362 -0.4106 1.4449 0.2946 + 5375TIP3 OH271516 7.042 5.628 8.725 0.0889 0.0881 0.2914 + 5375TIP3 H171517 7.016 5.720 8.719 1.0698 0.4476 1.2004 + 5375TIP3 H271518 7.120 5.629 8.781 1.6152 -1.0046 -1.6872 + 5376TIP3 OH271519 9.457 4.108 13.791 0.5085 -0.2617 -0.1991 + 5376TIP3 H171520 9.516 4.055 13.738 0.8037 -0.6716 0.5274 + 5376TIP3 H271521 9.457 4.066 13.877 0.5375 0.7534 0.3167 + 5377TIP3 OH271522 4.743 2.347 11.285 -0.2416 0.2746 0.5949 + 5377TIP3 H171523 4.783 2.434 11.294 0.0120 0.1185 1.0249 + 5377TIP3 H271524 4.649 2.364 11.286 -0.2002 0.6669 -0.6449 + 5378TIP3 OH271525 10.309 1.767 12.360 0.4087 -0.1644 0.1411 + 5378TIP3 H171526 10.398 1.801 12.350 1.2135 -2.2443 -0.1752 + 5378TIP3 H271527 10.286 1.732 12.274 0.3362 -1.9580 0.8380 + 5379TIP3 OH271528 8.822 3.290 14.326 -0.4772 0.0419 0.4425 + 5379TIP3 H171529 8.818 3.196 14.345 -1.3892 0.1048 0.6295 + 5379TIP3 H271530 8.775 3.299 14.243 2.4299 -0.0724 -1.3469 + 5380TIP3 OH271531 1.518 3.564 9.990 0.2906 -0.1753 -0.2109 + 5380TIP3 H171532 1.488 3.655 9.979 0.3648 -0.2786 -1.4287 + 5380TIP3 H271533 1.570 3.547 9.911 1.1432 -0.9479 0.4917 + 5381TIP3 OH271534 0.066 5.945 14.637 0.6533 -0.4162 0.3037 + 5381TIP3 H171535 0.066 5.988 14.723 1.5909 1.5855 -0.6475 + 5381TIP3 H271536 0.136 5.880 14.643 0.1204 -0.9297 1.3190 + 5382TIP3 OH271537 8.441 7.760 15.665 0.7124 -0.0057 0.5962 + 5382TIP3 H171538 8.453 7.666 15.669 -0.2379 -0.1490 0.3788 + 5382TIP3 H271539 8.380 7.780 15.736 1.0715 0.4750 0.7764 + 5383TIP3 OH271540 8.020 0.613 15.277 -0.6085 -0.4110 -0.2079 + 5383TIP3 H171541 8.085 0.653 15.335 0.7233 -2.0130 -0.5244 + 5383TIP3 H271542 7.939 0.613 15.328 -0.5052 1.9605 0.0564 + 5384TIP3 OH271543 3.190 11.474 12.424 0.3329 0.6596 0.4621 + 5384TIP3 H171544 3.208 11.458 12.331 0.4994 -2.1225 0.8926 + 5384TIP3 H271545 3.271 11.515 12.457 0.6675 0.7196 -0.4011 + 5385TIP3 OH271546 5.329 6.754 9.070 0.2462 -0.0767 0.0860 + 5385TIP3 H171547 5.305 6.846 9.080 0.0900 -0.1816 0.7468 + 5385TIP3 H271548 5.425 6.753 9.073 0.3961 0.3207 -2.3624 + 5386TIP3 OH271549 10.370 10.162 12.268 -0.4452 0.3321 -0.4506 + 5386TIP3 H171550 10.341 10.208 12.346 -1.5702 -0.8654 -0.1217 + 5386TIP3 H271551 10.390 10.073 12.299 0.8257 0.3255 -1.2093 + 5387TIP3 OH271552 7.589 5.846 10.054 -0.1494 -0.0252 0.0021 + 5387TIP3 H171553 7.579 5.755 10.082 1.0191 -0.5134 -1.0737 + 5387TIP3 H271554 7.520 5.894 10.101 0.0899 -1.2172 1.6414 + 5388TIP3 OH271555 3.708 7.906 13.763 -0.2271 0.0478 0.1636 + 5388TIP3 H171556 3.635 7.920 13.823 0.5149 1.3133 0.7965 + 5388TIP3 H271557 3.779 7.873 13.818 0.4915 1.3071 0.0294 + 5389TIP3 OH271558 3.720 11.026 9.690 0.0251 0.5206 -0.5005 + 5389TIP3 H171559 3.749 10.992 9.605 0.6622 0.3982 -0.2422 + 5389TIP3 H271560 3.800 11.027 9.743 -0.6856 -1.0455 0.6567 + 5390TIP3 OH271561 7.369 10.705 12.583 0.3252 0.3308 -0.3141 + 5390TIP3 H171562 7.359 10.610 12.577 -2.0237 0.4142 1.1547 + 5390TIP3 H271563 7.464 10.718 12.585 0.7304 -1.8922 -1.3769 + 5391TIP3 OH271564 10.704 0.799 11.082 0.0229 -0.2434 0.1165 + 5391TIP3 H171565 10.791 0.834 11.103 -0.0649 -0.1851 0.3790 + 5391TIP3 H271566 10.697 0.719 11.135 -0.1205 -0.1989 0.1644 + 5392TIP3 OH271567 8.277 3.017 11.539 -0.6190 0.8786 0.3607 + 5392TIP3 H171568 8.297 2.965 11.461 0.7364 0.2514 1.0799 + 5392TIP3 H271569 8.268 3.106 11.507 0.8272 0.7749 -0.4117 + 5393TIP3 OH271570 11.637 9.847 11.909 0.0066 0.3552 -0.3111 + 5393TIP3 H171571 11.632 9.774 11.847 1.1724 -1.4198 1.5630 + 5393TIP3 H271572 11.726 9.880 11.900 0.2050 0.0355 0.4608 + 5394TIP3 OH271573 10.947 8.596 12.253 0.2564 0.2546 0.6258 + 5394TIP3 H171574 10.924 8.628 12.340 1.2966 0.5822 0.8018 + 5394TIP3 H271575 10.909 8.508 12.249 3.3800 -1.4577 2.9889 + 5395TIP3 OH271576 2.540 7.622 15.731 0.2686 0.1190 -0.0289 + 5395TIP3 H171577 2.602 7.550 15.717 -0.1122 -0.0784 -0.7347 + 5395TIP3 H271578 2.569 7.663 15.812 1.2554 -0.0487 -0.2839 + 5396TIP3 OH271579 6.165 10.198 14.228 0.0725 0.4231 -0.4226 + 5396TIP3 H171580 6.209 10.190 14.143 0.8558 1.6040 -0.1601 + 5396TIP3 H271581 6.091 10.257 14.211 1.1627 1.9861 -0.0001 + 5397TIP3 OH271582 6.431 6.259 11.935 0.2722 0.4428 -0.2168 + 5397TIP3 H171583 6.382 6.199 11.878 1.1688 0.6101 -1.2135 + 5397TIP3 H271584 6.506 6.207 11.965 -0.1127 0.4081 0.7067 + 5398TIP3 OH271585 10.519 9.959 14.483 0.0751 -0.2884 0.1172 + 5398TIP3 H171586 10.567 9.881 14.510 0.2651 0.1359 1.0552 + 5398TIP3 H271587 10.505 10.008 14.565 -0.1237 0.6069 -0.4382 + 5399TIP3 OH271588 11.464 3.160 11.582 -0.2401 -0.2378 -0.1104 + 5399TIP3 H171589 11.527 3.182 11.514 0.4620 0.6319 0.7871 + 5399TIP3 H271590 11.445 3.243 11.625 2.5809 -1.1780 3.5058 + 5400TIP3 OH271591 3.652 5.184 10.099 0.7593 0.5501 0.1769 + 5400TIP3 H171592 3.598 5.207 10.175 0.6365 -1.7074 0.8415 + 5400TIP3 H271593 3.741 5.211 10.123 0.5053 1.0978 0.5299 + 5401TIP3 OH271594 7.965 9.988 8.490 0.0892 -0.0518 -0.0918 + 5401TIP3 H171595 8.012 10.065 8.519 -0.1115 -0.0764 0.3027 + 5401TIP3 H271596 7.975 9.925 8.562 -1.2533 0.2421 0.3738 + 5402TIP3 OH271597 4.441 6.451 15.341 0.1247 -0.4706 0.0798 + 5402TIP3 H171598 4.485 6.377 15.382 -0.3764 -0.9546 -0.2338 + 5402TIP3 H271599 4.366 6.412 15.296 -0.2493 0.2507 0.0617 + 5403TIP3 OH271600 1.104 3.824 10.427 -0.1534 0.0896 0.0947 + 5403TIP3 H171601 1.065 3.854 10.345 -2.7621 1.5443 1.7462 + 5403TIP3 H271602 1.050 3.750 10.453 0.2792 0.0235 0.8192 + 5404TIP3 OH271603 3.397 5.241 12.516 -0.0450 0.4661 0.1058 + 5404TIP3 H171604 3.392 5.146 12.528 0.5989 0.4784 0.5416 + 5404TIP3 H271605 3.395 5.253 12.421 0.3184 -0.0224 0.0288 + 5405TIP3 OH271606 5.807 8.108 11.629 -0.4867 0.4691 -0.1634 + 5405TIP3 H171607 5.830 8.058 11.551 2.4394 0.3682 0.6207 + 5405TIP3 H271608 5.733 8.162 11.603 -0.6514 -0.7572 -2.4805 + 5406TIP3 OH271609 10.376 1.969 11.054 0.2154 -0.8235 -0.7437 + 5406TIP3 H171610 10.327 2.027 11.113 1.3346 1.3288 -1.8112 + 5406TIP3 H271611 10.315 1.952 10.982 -0.4414 -1.7818 0.0117 + 5407TIP3 OH271612 9.803 3.326 8.786 -0.1516 -0.6356 -0.1860 + 5407TIP3 H171613 9.841 3.395 8.840 -1.9405 0.3404 -0.0986 + 5407TIP3 H271614 9.716 3.359 8.761 -0.2897 -2.0231 -1.7749 + 5408TIP3 OH271615 1.504 0.945 12.245 0.0320 0.2691 -0.0250 + 5408TIP3 H171616 1.540 0.885 12.179 -0.1732 -0.2703 0.3489 + 5408TIP3 H271617 1.450 0.890 12.301 -2.0124 1.1566 -1.0142 + 5409TIP3 OH271618 6.998 1.006 10.476 -0.1173 -0.0509 -0.1466 + 5409TIP3 H171619 7.035 1.089 10.505 -1.3018 0.5452 -0.2621 + 5409TIP3 H271620 6.969 0.963 10.557 0.0119 -0.1157 -0.1338 + 5410TIP3 OH271621 8.310 0.847 10.500 -0.1773 0.6934 0.4603 + 5410TIP3 H171622 8.359 0.774 10.539 -2.4013 0.0862 2.3600 + 5410TIP3 H271623 8.311 0.828 10.406 1.9050 -0.0592 0.5662 + 5411TIP3 OH271624 10.287 3.310 13.966 0.3032 -0.2977 -0.2664 + 5411TIP3 H171625 10.332 3.364 13.902 0.0597 0.9556 0.5853 + 5411TIP3 H271626 10.356 3.273 14.020 0.4461 -0.4234 -0.5366 + 5412TIP3 OH271627 11.000 6.527 8.751 -0.5112 -0.0652 0.7268 + 5412TIP3 H171628 10.960 6.441 8.738 1.7259 -1.3774 1.8273 + 5412TIP3 H271629 11.042 6.521 8.837 2.4677 0.9218 -0.5257 + 5413TIP3 OH271630 8.947 3.786 14.888 -0.0207 -0.0609 0.2240 + 5413TIP3 H171631 8.993 3.761 14.969 -2.2853 -1.5176 1.1659 + 5413TIP3 H271632 8.917 3.875 14.905 -2.3509 -1.0820 2.0095 + 5414TIP3 OH271633 1.386 9.347 14.334 0.0254 -0.0907 -0.3500 + 5414TIP3 H171634 1.406 9.364 14.427 1.6525 -1.7981 -0.3225 + 5414TIP3 H271635 1.388 9.252 14.326 -2.2920 -0.0990 -1.7448 + 5415TIP3 OH271636 6.988 11.031 9.922 -0.3090 -0.2064 -0.1548 + 5415TIP3 H171637 6.924 11.038 9.992 -2.0249 -0.3648 -1.6355 + 5415TIP3 H271638 6.937 11.039 9.841 1.3649 -1.4785 -1.4325 + 5416TIP3 OH271639 2.498 11.255 11.728 0.0734 -0.7162 -0.0111 + 5416TIP3 H171640 2.435 11.315 11.687 -1.7448 -1.3814 1.6605 + 5416TIP3 H271641 2.546 11.311 11.789 1.3017 -0.1674 -1.4222 + 5417TIP3 OH271642 11.060 7.896 2.327 -0.0408 -0.0022 -0.4254 + 5417TIP3 H171643 11.139 7.842 2.332 0.2739 0.4610 -0.4308 + 5417TIP3 H271644 11.079 7.973 2.381 -0.4774 0.1274 -0.4475 + 5418TIP3 OH271645 11.465 3.725 8.862 0.3810 -0.2043 0.2147 + 5418TIP3 H171646 11.386 3.678 8.888 -1.8052 1.6895 -2.3025 + 5418TIP3 H271647 11.494 3.680 8.782 0.7633 0.1784 0.1348 + 5419TIP3 OH271648 4.856 9.823 12.901 -0.0775 -0.2479 0.0073 + 5419TIP3 H171649 4.828 9.914 12.910 -0.9600 -0.5396 0.3859 + 5419TIP3 H271650 4.951 9.827 12.894 -0.1636 0.7479 -0.6968 + 5420TIP3 OH271651 3.179 7.980 9.796 -0.4457 -0.6119 0.4283 + 5420TIP3 H171652 3.194 7.887 9.783 -0.4075 -0.6889 0.9879 + 5420TIP3 H271653 3.263 8.021 9.774 -0.0126 -0.8531 1.5681 + 5421TIP3 OH271654 2.786 1.391 13.271 0.3687 0.6664 0.1878 + 5421TIP3 H171655 2.871 1.420 13.302 -0.2207 1.7577 0.8476 + 5421TIP3 H271656 2.777 1.302 13.305 0.8493 0.8866 0.9233 + 5422TIP3 OH271657 10.787 1.244 12.699 -0.1278 -0.8247 -0.4316 + 5422TIP3 H171658 10.879 1.229 12.724 -0.4022 -1.2028 0.3695 + 5422TIP3 H271659 10.754 1.306 12.765 -0.1875 0.0814 -1.2847 + 5423TIP3 OH271660 3.148 9.518 9.721 0.8632 0.3055 0.3872 + 5423TIP3 H171661 3.084 9.587 9.739 -1.4198 -1.3706 -0.7464 + 5423TIP3 H271662 3.203 9.554 9.652 -0.1380 1.1007 -0.0249 + 5424TIP3 OH271663 5.038 3.956 11.476 -0.1372 -0.6180 -0.1542 + 5424TIP3 H171664 4.956 3.945 11.525 -1.0498 -0.9882 -1.6831 + 5424TIP3 H271665 5.017 4.020 11.409 0.9329 -0.5064 -0.3976 + 5425TIP3 OH271666 6.711 1.542 10.824 -0.5163 0.0844 0.5251 + 5425TIP3 H171667 6.714 1.447 10.815 2.8655 0.1921 -0.6565 + 5425TIP3 H271668 6.773 1.562 10.894 0.5750 1.5122 -0.7775 + 5426TIP3 OH271669 1.518 5.659 7.487 0.1138 -0.1653 0.3760 + 5426TIP3 H171670 1.520 5.717 7.563 1.9602 0.8244 -0.3610 + 5426TIP3 H271671 1.439 5.606 7.499 -0.0758 0.5205 2.5399 + 5427TIP3 OH271672 2.185 7.688 8.194 0.4883 0.0688 -0.1637 + 5427TIP3 H171673 2.190 7.700 8.289 -2.4168 0.0527 0.1021 + 5427TIP3 H271674 2.192 7.593 8.182 1.5298 0.1261 -0.0406 + 5428TIP3 OH271675 3.586 6.176 15.533 0.2542 0.1027 -0.0711 + 5428TIP3 H171676 3.645 6.213 15.599 3.6462 0.4236 -2.9658 + 5428TIP3 H271677 3.548 6.253 15.491 -0.0897 -0.0281 0.0005 + 5429TIP3 OH271678 0.005 4.011 10.484 -0.0155 0.1016 0.2048 + 5429TIP3 H171679 0.073 4.076 10.499 0.3744 0.0705 -1.2788 + 5429TIP3 H271680 -0.001 3.963 10.566 3.3027 -1.3476 -0.2397 + 5430TIP3 OH271681 7.375 8.114 16.077 -0.3724 -0.0774 -0.3532 + 5430TIP3 H171682 7.364 8.061 15.998 -0.3953 -1.9500 0.8400 + 5430TIP3 H271683 7.434 8.062 16.132 0.0444 1.4164 0.6629 + 5431TIP3 OH271684 5.871 6.886 16.208 0.3715 0.0580 -0.0502 + 5431TIP3 H171685 5.792 6.936 16.227 -0.1895 -0.7290 -0.2379 + 5431TIP3 H271686 5.874 6.819 16.276 0.1201 -0.7602 -0.8276 + 5432TIP3 OH271687 5.160 8.906 8.228 0.1404 0.2108 0.1415 + 5432TIP3 H171688 5.167 8.898 8.323 -1.9920 -0.5799 0.2931 + 5432TIP3 H271689 5.224 8.844 8.194 0.3842 -0.0696 1.0699 + 5433TIP3 OH271690 3.830 7.441 11.526 0.2298 0.4396 -0.1314 + 5433TIP3 H171691 3.750 7.400 11.493 0.6127 -1.7270 1.4274 + 5433TIP3 H271692 3.803 7.528 11.553 -1.8445 -0.5217 1.1302 + 5434TIP3 OH271693 2.714 8.619 9.494 -0.8827 0.6414 0.1472 + 5434TIP3 H171694 2.677 8.559 9.559 -1.6217 -0.3700 -1.1395 + 5434TIP3 H271695 2.642 8.632 9.431 0.0003 1.0672 -0.7985 + 5435TIP3 OH271696 10.823 11.209 14.484 -0.2357 -0.1039 0.3404 + 5435TIP3 H171697 10.737 11.173 14.460 -0.9283 0.2417 2.0784 + 5435TIP3 H271698 10.868 11.223 14.401 -1.7754 -0.5127 -0.6056 + 5436TIP3 OH271699 9.194 10.989 12.030 0.0807 -0.4834 0.3233 + 5436TIP3 H171700 9.199 10.912 11.974 -1.9628 -0.5498 0.1350 + 5436TIP3 H271701 9.144 11.053 11.978 -2.1761 -0.6597 2.0880 + 5437TIP3 OH271702 9.827 7.951 13.407 0.4077 -0.0704 0.2882 + 5437TIP3 H171703 9.855 7.939 13.317 -0.9707 -0.7472 -0.0895 + 5437TIP3 H271704 9.760 7.883 13.420 0.1554 0.3999 1.6206 + 5438TIP3 OH271705 7.316 6.411 7.482 -0.6570 0.0441 0.2195 + 5438TIP3 H171706 7.284 6.383 7.568 -0.4714 0.5215 0.4429 + 5438TIP3 H271707 7.281 6.345 7.421 -1.0486 -0.1205 0.6173 + 5439TIP3 OH271708 8.285 0.110 15.614 0.1267 -0.1439 -0.1666 + 5439TIP3 H171709 8.314 0.062 15.537 1.5716 -1.5313 1.1575 + 5439TIP3 H271710 8.357 0.170 15.634 -1.0542 1.6364 -0.9583 + 5440TIP3 OH271711 3.328 9.245 9.743 0.1143 0.3005 0.5447 + 5440TIP3 H171712 3.266 9.293 9.687 -1.4208 -0.0400 1.8675 + 5440TIP3 H271713 3.284 9.162 9.760 2.3507 -1.3173 -1.0023 + 5441TIP3 OH271714 10.847 6.554 13.723 -0.2579 -0.0878 -0.2813 + 5441TIP3 H171715 10.821 6.596 13.641 0.6135 -0.0146 -0.5355 + 5441TIP3 H271716 10.923 6.605 13.752 -0.0353 -0.6423 0.1185 + 5442TIP3 OH271717 11.333 6.477 8.111 0.2074 -0.4836 0.2288 + 5442TIP3 H171718 11.282 6.397 8.100 -0.6701 0.1333 -0.2379 + 5442TIP3 H271719 11.339 6.514 8.023 -0.5544 0.6670 0.6441 + 5443TIP3 OH271720 7.158 3.383 11.223 -0.4833 0.6083 -0.2624 + 5443TIP3 H171721 7.161 3.391 11.318 -1.4814 0.0252 -0.1760 + 5443TIP3 H271722 7.191 3.294 11.205 -2.4622 -0.1584 -0.2874 + 5444TIP3 OH271723 7.236 3.113 11.218 -0.0088 -0.7775 0.5569 + 5444TIP3 H171724 7.266 3.050 11.283 0.4315 -2.1199 -0.8619 + 5444TIP3 H271725 7.228 3.061 11.137 0.7996 1.0684 -0.7820 + 5445TIP3 OH271726 8.626 7.056 9.683 -0.3242 -0.1746 -0.1999 + 5445TIP3 H171727 8.592 7.137 9.647 2.3493 0.4930 -1.4229 + 5445TIP3 H271728 8.571 7.040 9.760 -1.4560 2.3151 -0.3879 + 5446TIP3 OH271729 10.034 5.848 14.321 0.6908 0.2716 0.1281 + 5446TIP3 H171730 9.964 5.894 14.368 1.3399 0.2067 1.1854 + 5446TIP3 H271731 10.014 5.756 14.334 1.3794 0.2510 1.0603 + 5447TIP3 OH271732 5.094 6.608 8.953 0.4314 -0.0724 -0.1086 + 5447TIP3 H171733 5.166 6.671 8.949 -0.9415 1.5263 -1.1105 + 5447TIP3 H271734 5.035 6.643 9.020 1.0171 -1.9412 1.4964 + 5448TIP3 OH271735 6.021 7.394 14.583 -0.0499 -0.0794 0.0699 + 5448TIP3 H171736 5.946 7.358 14.536 1.1054 -2.3372 -0.2370 + 5448TIP3 H271737 6.093 7.391 14.519 0.9126 -0.5912 1.1337 + 5449TIP3 OH271738 7.176 3.904 9.188 0.3767 -0.3714 -0.2878 + 5449TIP3 H171739 7.137 3.971 9.244 1.5171 -0.1036 0.2178 + 5449TIP3 H271740 7.206 3.952 9.111 0.1148 -0.5064 -0.4764 + 5450TIP3 OH271741 4.578 9.574 8.470 0.1635 0.2368 0.1508 + 5450TIP3 H171742 4.563 9.658 8.426 0.3625 0.1381 -0.1064 + 5450TIP3 H271743 4.633 9.525 8.409 -1.2908 -0.7108 -0.4611 + 5451TIP3 OH271744 7.740 5.290 11.854 -0.1532 -0.8787 -0.2975 + 5451TIP3 H171745 7.774 5.379 11.867 0.1377 -0.9793 -0.3580 + 5451TIP3 H271746 7.687 5.297 11.774 2.4713 -1.4464 -2.1981 + 5452TIP3 OH271747 4.830 3.765 6.938 -0.3395 -0.1665 0.3467 + 5452TIP3 H171748 4.879 3.685 6.956 1.3101 1.0561 1.5982 + 5452TIP3 H271749 4.869 3.798 6.857 -1.6211 -1.0218 -0.6674 + 5453TIP3 OH271750 4.254 1.051 10.588 0.5752 -0.0972 0.6071 + 5453TIP3 H171751 4.212 0.966 10.579 0.9248 -0.1520 -0.6068 + 5453TIP3 H271752 4.191 1.114 10.553 1.0741 -0.0738 -0.2777 + 5454TIP3 OH271753 9.706 8.872 14.549 -0.1159 -0.8454 -0.2535 + 5454TIP3 H171754 9.721 8.824 14.630 2.3560 0.6096 0.2791 + 5454TIP3 H271755 9.612 8.890 14.548 -0.1286 -0.2549 2.7251 + 5455TIP3 OH271756 11.522 2.238 10.544 0.0431 1.1074 -0.6364 + 5455TIP3 H171757 11.517 2.184 10.465 2.3867 -0.6389 0.2916 + 5455TIP3 H271758 11.432 2.239 10.578 -0.3066 -1.3364 -1.2860 + 5456TIP3 OH271759 5.814 1.663 8.046 0.3598 0.1407 0.0323 + 5456TIP3 H171760 5.727 1.701 8.061 -0.2824 -0.8732 -0.9629 + 5456TIP3 H271761 5.875 1.732 8.074 -0.7360 0.5630 1.5516 + 5457TIP3 OH271762 8.777 5.472 11.744 0.2886 0.1192 -0.2545 + 5457TIP3 H171763 8.758 5.382 11.717 -2.0406 1.2651 -2.8783 + 5457TIP3 H271764 8.870 5.484 11.725 0.9803 -2.0227 1.3285 + 5458TIP3 OH271765 7.245 10.258 12.807 -0.0169 -0.2174 0.3665 + 5458TIP3 H171766 7.172 10.197 12.814 1.2142 -1.6962 1.0700 + 5458TIP3 H271767 7.323 10.202 12.810 1.1779 0.9839 -3.0440 + 5459TIP3 OH271768 3.299 1.023 8.320 -0.2485 -0.0410 -0.0959 + 5459TIP3 H171769 3.290 0.930 8.338 1.3594 -0.3226 -0.5824 + 5459TIP3 H271770 3.322 1.028 8.227 1.7281 0.6585 0.3706 + 5460TIP3 OH271771 2.391 7.847 8.012 0.2723 0.0597 -0.3381 + 5460TIP3 H171772 2.426 7.865 7.925 -0.0858 -0.1988 -0.5414 + 5460TIP3 H271773 2.396 7.752 8.021 0.4359 0.0980 -0.0202 + 5461TIP3 OH271774 10.922 2.104 13.396 0.1966 0.3553 -0.0606 + 5461TIP3 H171775 10.892 2.128 13.484 0.1605 -0.4340 0.1562 + 5461TIP3 H271776 10.989 2.169 13.375 -0.3858 1.0610 0.1971 + 5462TIP3 OH271777 1.552 3.146 8.259 -0.4227 -0.1512 -0.3037 + 5462TIP3 H171778 1.588 3.201 8.189 -0.3719 0.6144 0.3121 + 5462TIP3 H271779 1.625 3.091 8.287 -0.1528 0.2852 -0.1395 + 5463TIP3 OH271780 0.163 1.192 11.479 0.4109 0.3807 -0.0718 + 5463TIP3 H171781 0.108 1.177 11.557 0.8416 -1.1606 -0.0307 + 5463TIP3 H271782 0.250 1.160 11.504 0.4178 -0.7218 -1.3538 + 5464TIP3 OH271783 6.221 8.969 8.690 -0.1258 0.3503 0.0621 + 5464TIP3 H171784 6.237 8.903 8.622 2.3370 -0.5093 1.3448 + 5464TIP3 H271785 6.177 8.921 8.760 0.4633 0.3738 0.4528 + 5465TIP3 OH271786 8.843 6.452 11.003 -0.0674 -0.0333 0.2829 + 5465TIP3 H171787 8.855 6.374 11.059 0.6423 -0.2200 -0.1168 + 5465TIP3 H271788 8.911 6.444 10.936 -0.3230 0.6701 -0.0692 + 5466TIP3 OH271789 3.524 1.099 13.266 -0.3870 -0.0796 -0.3035 + 5466TIP3 H171790 3.512 1.040 13.340 -1.6890 0.4572 -0.0741 + 5466TIP3 H271791 3.481 1.055 13.193 2.0202 -1.2471 -1.1365 + 5467TIP3 OH271792 1.580 0.611 13.234 -0.2379 0.0550 -0.3273 + 5467TIP3 H171793 1.609 0.627 13.324 2.5815 0.9297 -1.2977 + 5467TIP3 H271794 1.565 0.699 13.198 -0.3157 -0.2409 -1.0267 + 5468TIP3 OH271795 2.437 1.748 14.365 0.5029 0.1511 0.2300 + 5468TIP3 H171796 2.414 1.657 14.384 -2.6265 1.0372 1.3111 + 5468TIP3 H271797 2.419 1.795 14.446 0.4152 1.9672 -0.7769 + 5469TIP3 OH271798 1.537 1.178 9.496 0.7164 0.4084 -0.3222 + 5469TIP3 H171799 1.567 1.090 9.472 0.2978 0.4773 -1.1319 + 5469TIP3 H271800 1.501 1.168 9.584 -2.5857 -1.0540 -1.6561 + 5470TIP3 OH271801 1.841 9.069 9.393 0.4264 0.3652 -0.2821 + 5470TIP3 H171802 1.752 9.067 9.427 0.8544 2.8742 1.2312 + 5470TIP3 H271803 1.896 9.044 9.468 1.0642 -1.9779 -1.3993 + 5471TIP3 OH271804 3.984 4.384 14.093 0.4845 0.3549 -0.3633 + 5471TIP3 H171805 3.965 4.314 14.156 -1.9995 -0.8380 -2.2535 + 5471TIP3 H271806 4.055 4.349 14.039 0.2970 -0.0547 -0.3467 + 5472TIP3 OH271807 6.532 7.887 10.218 -0.1601 1.0629 -0.7847 + 5472TIP3 H171808 6.543 7.803 10.263 -0.4151 2.3229 1.8478 + 5472TIP3 H271809 6.609 7.895 10.162 -0.3249 -1.0508 -1.3871 + 5473TIP3 OH271810 2.989 0.244 9.479 -0.2539 -0.3345 -0.5934 + 5473TIP3 H171811 2.900 0.257 9.510 0.1780 0.2934 0.4205 + 5473TIP3 H271812 3.017 0.161 9.518 0.3271 0.5072 0.8521 + 5474TIP3 OH271813 6.562 2.307 9.548 -0.1152 0.2872 0.1910 + 5474TIP3 H171814 6.578 2.317 9.642 -1.4309 1.7781 0.3040 + 5474TIP3 H271815 6.644 2.337 9.507 0.5568 -0.6091 0.8397 + 5475TIP3 OH271816 10.877 9.643 14.446 0.5544 0.1627 -0.1085 + 5475TIP3 H171817 10.845 9.555 14.430 -2.0385 1.0290 -0.1634 + 5475TIP3 H271818 10.920 9.638 14.531 -1.1264 -0.8320 0.7388 + 5476TIP3 OH271819 4.930 2.905 11.140 -0.4412 0.6082 0.3958 + 5476TIP3 H171820 4.850 2.944 11.175 0.6040 0.9758 2.5145 + 5476TIP3 H271821 4.968 2.972 11.083 -1.6341 0.3947 -0.7055 + 5477TIP3 OH271822 4.436 4.288 8.365 -0.0095 0.0376 0.0315 + 5477TIP3 H171823 4.509 4.253 8.315 -0.2591 -1.3919 0.6163 + 5477TIP3 H271824 4.361 4.233 8.341 -1.0456 1.7843 -0.9284 + 5478TIP3 OH271825 9.598 4.794 13.393 -0.5269 -0.1767 0.7915 + 5478TIP3 H171826 9.685 4.788 13.353 -1.5415 1.2612 -1.8785 + 5478TIP3 H271827 9.560 4.707 13.381 -0.5519 0.0274 -0.9094 + 5479TIP3 OH271828 9.947 8.448 14.981 0.0271 -0.0747 0.0561 + 5479TIP3 H171829 9.951 8.543 14.981 0.8157 -0.0951 0.7345 + 5479TIP3 H271830 9.871 8.426 15.035 -1.9356 0.1853 -2.4514 + 5480TIP3 OH271831 2.670 3.788 8.934 -0.3017 -0.3004 0.4868 + 5480TIP3 H171832 2.746 3.807 8.879 -1.5298 2.0982 -0.5199 + 5480TIP3 H271833 2.605 3.751 8.875 -0.5066 -0.8194 1.0207 + 5481TIP3 OH271834 2.246 3.643 14.663 0.3456 0.2915 0.2461 + 5481TIP3 H171835 2.269 3.559 14.703 -0.4651 -0.6368 -1.1259 + 5481TIP3 H271836 2.165 3.669 14.705 -1.4385 -1.5331 -1.8149 + 5482TIP3 OH271837 7.204 6.719 12.542 0.0658 -0.3094 -0.2444 + 5482TIP3 H171838 7.139 6.763 12.488 0.0641 0.6042 0.4837 + 5482TIP3 H271839 7.288 6.750 12.508 0.0833 -0.3758 -0.2608 + 5483TIP3 OH271840 5.198 6.464 9.721 -0.2245 0.2394 0.2584 + 5483TIP3 H171841 5.189 6.369 9.710 -1.6839 0.3122 0.6107 + 5483TIP3 H271842 5.254 6.491 9.648 -0.3275 -0.8032 -0.2289 + 5484TIP3 OH271843 2.028 3.965 10.356 -0.6286 0.3302 -0.2111 + 5484TIP3 H171844 2.096 3.899 10.341 -0.0205 0.7934 0.4552 + 5484TIP3 H271845 1.986 3.976 10.271 -1.3519 -1.5839 -0.1406 + 5485TIP3 OH271846 2.872 1.494 14.340 -0.2842 -0.3753 0.1749 + 5485TIP3 H171847 2.952 1.529 14.302 1.2273 0.9007 4.0491 + 5485TIP3 H271848 2.804 1.556 14.312 0.3682 -0.3483 -1.5165 + 5486TIP3 OH271849 4.297 5.213 12.585 -0.1927 -0.6735 0.8968 + 5486TIP3 H171850 4.328 5.253 12.503 0.0936 -1.7264 0.4774 + 5486TIP3 H271851 4.329 5.272 12.654 -2.6970 1.7307 0.1912 + 5487TIP3 OH271852 2.771 1.550 10.901 0.0760 -0.2060 -0.0107 + 5487TIP3 H171853 2.767 1.609 10.976 -1.6634 0.2527 -0.4223 + 5487TIP3 H271854 2.752 1.606 10.825 -0.8059 -1.1282 -0.5002 + 5488TIP3 OH271855 0.254 6.195 11.155 0.3755 0.1895 0.1281 + 5488TIP3 H171856 0.283 6.243 11.233 0.8240 -0.5646 0.4386 + 5488TIP3 H271857 0.219 6.113 11.189 1.3055 -0.4923 -0.5011 + 5489TIP3 OH271858 0.554 0.239 10.416 -0.0236 0.2825 0.2365 + 5489TIP3 H171859 0.630 0.287 10.450 0.1250 0.1294 0.1211 + 5489TIP3 H271860 0.480 0.296 10.436 0.3516 1.5199 -1.6758 + 5490TIP3 OH271861 0.699 5.145 8.283 0.7543 -0.5188 0.3471 + 5490TIP3 H171862 0.651 5.159 8.365 -0.1800 0.5155 -0.3392 + 5490TIP3 H271863 0.750 5.066 8.298 3.0466 1.2589 3.0544 + 5491TIP3 OH271864 2.823 4.006 15.268 0.0451 -0.1873 0.5387 + 5491TIP3 H171865 2.854 3.938 15.327 -0.5719 -0.2657 0.7869 + 5491TIP3 H271866 2.891 4.073 15.268 0.5898 -0.7395 0.4025 + 5492TIP3 OH271867 8.609 7.352 9.863 0.1975 0.6938 -0.1389 + 5492TIP3 H171868 8.514 7.360 9.864 0.1046 -0.1029 -1.0514 + 5492TIP3 H271869 8.633 7.365 9.771 1.0075 1.2391 0.1435 + 5493TIP3 OH271870 3.476 10.935 12.053 -0.1691 -0.5281 -0.3993 + 5493TIP3 H171871 3.433 10.959 12.136 0.1472 -0.0292 -0.3718 + 5493TIP3 H271872 3.507 11.019 12.018 -0.5028 -0.7033 -1.1408 + 5494TIP3 OH271873 6.960 3.001 13.327 -0.6115 -0.5410 0.3065 + 5494TIP3 H171874 7.047 3.038 13.346 -1.0511 0.1713 0.9939 + 5494TIP3 H271875 6.972 2.906 13.338 0.0803 -0.4547 0.3796 + 5495TIP3 OH271876 4.494 10.629 10.398 0.6701 -0.3236 0.8130 + 5495TIP3 H171877 4.562 10.692 10.423 1.4592 -0.5868 -0.5565 + 5495TIP3 H271878 4.528 10.544 10.427 -0.5420 -0.1436 2.9606 + 5496TIP3 OH271879 10.873 7.398 8.355 0.1290 -0.2231 0.0901 + 5496TIP3 H171880 10.851 7.488 8.381 -1.4493 -0.3650 -0.6528 + 5496TIP3 H271881 10.798 7.369 8.303 0.1530 -2.3324 1.1445 + 5497TIP3 OH271882 3.095 3.956 12.570 -0.4086 -0.0562 0.1350 + 5497TIP3 H171883 3.088 4.035 12.623 0.7977 0.0071 0.2096 + 5497TIP3 H271884 3.028 3.897 12.607 1.7713 -0.8350 3.2325 + 5498TIP3 OH271885 4.042 7.675 14.111 0.9485 0.4526 0.2993 + 5498TIP3 H171886 4.019 7.598 14.164 0.8389 0.8353 0.8078 + 5498TIP3 H271887 4.097 7.639 14.041 -0.8860 -0.4330 -0.7473 + 5499TIP3 OH271888 11.660 7.815 9.675 -0.6395 0.4353 -0.2789 + 5499TIP3 H171889 11.577 7.839 9.716 0.0604 0.7710 1.0007 + 5499TIP3 H271890 11.658 7.720 9.672 -1.3689 0.4654 -0.9027 + 5500TIP3 OH271891 7.545 4.308 11.028 0.2469 -0.2699 0.4388 + 5500TIP3 H171892 7.535 4.271 10.940 0.0068 1.0899 -0.1368 + 5500TIP3 H271893 7.614 4.256 11.069 0.6240 -0.6831 -0.6942 + 5501TIP3 OH271894 1.402 5.406 9.388 -0.3475 -0.1844 0.0427 + 5501TIP3 H171895 1.470 5.353 9.430 0.7897 1.0658 -0.1433 + 5501TIP3 H271896 1.401 5.488 9.438 -0.8530 0.2929 -0.7200 + 5502TIP3 OH271897 9.702 6.861 12.927 0.4726 -0.4118 -0.0119 + 5502TIP3 H171898 9.693 6.843 13.020 1.1674 -0.7830 -0.0154 + 5502TIP3 H271899 9.771 6.802 12.897 1.5538 0.9812 -0.3838 + 5503TIP3 OH271900 1.231 9.779 10.090 -0.4927 -0.3855 0.0393 + 5503TIP3 H171901 1.150 9.728 10.095 -0.7935 0.1478 0.8824 + 5503TIP3 H271902 1.301 9.715 10.103 -0.7032 -1.0078 -1.6449 + 5504TIP3 OH271903 6.148 4.411 15.948 -0.5223 0.0882 -0.7365 + 5504TIP3 H171904 6.206 4.477 15.987 -0.1980 -0.1105 -0.8791 + 5504TIP3 H271905 6.073 4.461 15.917 0.2743 0.5738 -1.9511 + 5505TIP3 OH271906 11.681 11.680 13.208 0.1259 0.2228 -0.0129 + 5505TIP3 H171907 11.755 11.647 13.158 -0.3656 -0.5468 -0.2486 + 5505TIP3 H271908 11.604 11.649 13.161 -0.3503 0.5097 0.5568 + 5506TIP3 OH271909 0.551 8.630 8.217 -0.7368 -0.1773 -0.2708 + 5506TIP3 H171910 0.599 8.671 8.289 -1.1317 -0.1319 -0.0279 + 5506TIP3 H271911 0.512 8.552 8.256 -1.4652 0.1784 -0.2691 + 5507TIP3 OH271912 2.599 7.254 13.549 0.0081 -0.8823 -0.7089 + 5507TIP3 H171913 2.542 7.307 13.495 1.0532 1.1541 0.0904 + 5507TIP3 H271914 2.586 7.286 13.638 1.2326 -1.4276 -0.2986 + 5508TIP3 OH271915 0.713 8.769 7.890 -0.2969 0.4083 -0.4143 + 5508TIP3 H171916 0.650 8.799 7.956 -0.4793 -0.1614 -0.3231 + 5508TIP3 H271917 0.672 8.691 7.851 -0.1193 0.6497 -1.0931 + 5509TIP3 OH271918 3.033 3.890 9.603 -0.1279 -0.3449 -0.2395 + 5509TIP3 H171919 2.968 3.821 9.611 0.9470 -1.8853 -3.2291 + 5509TIP3 H271920 3.000 3.948 9.535 0.5069 0.2494 -0.0672 + 5510TIP3 OH271921 1.109 9.594 9.219 -0.1446 0.5743 -0.1634 + 5510TIP3 H171922 1.072 9.529 9.279 -2.5842 1.1087 -0.9496 + 5510TIP3 H271923 1.203 9.576 9.219 -0.3906 -1.1476 1.7387 + 5511TIP3 OH271924 4.249 1.743 14.663 -0.3338 0.1452 0.4604 + 5511TIP3 H171925 4.171 1.703 14.702 -0.4398 0.8234 0.9746 + 5511TIP3 H271926 4.292 1.672 14.615 -2.2014 0.1250 -1.3339 + 5512TIP3 OH271927 1.802 2.083 13.010 -0.6006 0.3565 -0.2261 + 5512TIP3 H171928 1.884 2.124 12.981 0.1177 -1.0335 -0.2361 + 5512TIP3 H271929 1.785 2.122 13.096 0.4613 0.1587 0.0869 + 5513TIP3 OH271930 3.382 10.852 13.966 -0.0201 -0.8312 0.5560 + 5513TIP3 H171931 3.349 10.844 14.055 -3.8771 -0.9342 -0.7206 + 5513TIP3 H271932 3.345 10.934 13.933 0.9950 -0.9771 -1.1077 + 5514TIP3 OH271933 1.971 0.797 15.426 0.0407 0.0790 0.0036 + 5514TIP3 H171934 1.954 0.705 15.449 0.7164 0.1697 0.9389 + 5514TIP3 H271935 1.889 0.842 15.444 0.0514 -0.1517 0.6726 + 5515TIP3 OH271936 9.076 3.405 14.182 0.5170 0.1994 0.0565 + 5515TIP3 H171937 9.071 3.465 14.107 1.3996 0.7541 0.4263 + 5515TIP3 H271938 9.067 3.461 14.259 2.2104 0.0225 0.4421 + 5516TIP3 OH271939 9.361 10.789 13.158 0.3377 0.1658 -0.4493 + 5516TIP3 H171940 9.446 10.777 13.199 -0.2195 1.0328 1.0528 + 5516TIP3 H271941 9.328 10.701 13.145 0.0703 -0.1883 2.0868 + 5517TIP3 OH271942 8.346 2.305 14.532 0.5807 0.3716 0.0436 + 5517TIP3 H171943 8.301 2.382 14.568 1.1356 0.3295 0.8462 + 5517TIP3 H271944 8.287 2.232 14.550 0.3985 0.4984 -0.0365 + 5518TIP3 OH271945 4.243 3.828 7.602 0.2293 0.2417 -0.2019 + 5518TIP3 H171946 4.264 3.748 7.651 0.5186 0.2367 -0.3299 + 5518TIP3 H271947 4.321 3.883 7.611 -0.9197 1.6371 2.0946 + 5519TIP3 OH271948 3.672 3.928 14.402 -0.0778 -0.0131 0.3255 + 5519TIP3 H171949 3.762 3.913 14.371 -0.7954 -0.4347 -1.7129 + 5519TIP3 H271950 3.669 4.021 14.424 -0.1628 1.1074 -3.6041 + 5520TIP3 OH271951 1.414 10.513 8.912 0.0733 -0.1520 -0.1399 + 5520TIP3 H171952 1.418 10.609 8.914 -0.2954 -0.1196 -0.8114 + 5520TIP3 H271953 1.321 10.493 8.921 0.1802 -0.4591 0.2939 + 5521TIP3 OH271954 9.413 2.883 9.956 0.0790 -0.6680 0.7150 + 5521TIP3 H171955 9.474 2.812 9.938 -1.6680 -1.6181 -2.1426 + 5521TIP3 H271956 9.330 2.855 9.916 -1.4785 1.7659 1.9467 + 5522TIP3 OH271957 6.242 11.419 15.552 0.0663 0.5712 -0.0300 + 5522TIP3 H171958 6.182 11.389 15.620 -2.0586 -1.3837 -2.5315 + 5522TIP3 H271959 6.194 11.488 15.506 0.8824 0.8993 -0.4090 + 5523TIP3 OH271960 1.323 2.060 14.298 -0.8342 0.3999 -0.5701 + 5523TIP3 H171961 1.367 2.115 14.362 -0.2995 1.6255 -1.9310 + 5523TIP3 H271962 1.287 1.987 14.349 -1.1253 1.7337 1.2037 + 5524TIP3 OH271963 10.266 7.428 11.394 -0.5970 0.5364 -0.1059 + 5524TIP3 H171964 10.317 7.401 11.318 -0.8628 -0.8922 0.1791 + 5524TIP3 H271965 10.294 7.367 11.463 -1.2865 0.9786 0.5736 + 5525TIP3 OH271966 0.775 3.226 11.223 0.2793 -0.3711 -0.1132 + 5525TIP3 H171967 0.699 3.168 11.233 1.4898 -2.6168 -2.6196 + 5525TIP3 H271968 0.760 3.271 11.140 0.4627 1.2569 0.7015 + 5526TIP3 OH271969 10.543 8.417 13.872 0.1832 -0.2531 0.1625 + 5526TIP3 H171970 10.470 8.392 13.929 2.2529 -1.6874 2.4029 + 5526TIP3 H271971 10.576 8.498 13.910 0.1005 0.1086 -0.5236 + 5527TIP3 OH271972 7.684 2.729 11.090 0.3002 0.2966 0.1444 + 5527TIP3 H171973 7.593 2.717 11.063 0.9059 -1.6027 -1.3234 + 5527TIP3 H271974 7.719 2.640 11.098 2.1926 0.9691 0.0600 + 5528TIP3 OH271975 11.595 5.132 15.221 -0.2300 -0.3495 -0.1240 + 5528TIP3 H171976 11.658 5.202 15.212 0.1020 -0.5162 0.7615 + 5528TIP3 H271977 11.560 5.143 15.310 -1.0554 -0.5756 -0.4113 + 5529TIP3 OH271978 2.932 7.472 15.279 0.2564 0.1510 0.4257 + 5529TIP3 H171979 2.944 7.484 15.185 -0.9413 0.7815 0.3359 + 5529TIP3 H271980 2.984 7.395 15.300 -0.7953 -1.0153 -1.0543 + 5530TIP3 OH271981 5.496 9.972 12.007 0.1741 0.2073 -0.1534 + 5530TIP3 H171982 5.426 9.908 12.023 0.5179 -0.1343 -0.0091 + 5530TIP3 H271983 5.490 9.990 11.913 1.9502 -2.2932 -0.8449 + 5531TIP3 OH271984 4.881 6.126 14.835 -0.2612 0.2182 -0.1280 + 5531TIP3 H171985 4.955 6.104 14.892 -0.7548 0.6974 0.7340 + 5531TIP3 H271986 4.889 6.066 14.761 1.3126 0.6483 -0.3490 + 5532TIP3 OH271987 6.735 1.676 10.398 0.3571 -0.4808 0.0198 + 5532TIP3 H171988 6.818 1.641 10.431 0.6411 -0.2982 -0.4802 + 5532TIP3 H271989 6.745 1.674 10.303 -1.0397 -2.5027 -0.1641 + 5533TIP3 OH271990 8.007 9.318 9.268 0.2665 -0.5423 -0.1769 + 5533TIP3 H171991 8.048 9.322 9.354 0.3714 0.1129 -0.2511 + 5533TIP3 H271992 8.006 9.225 9.246 1.2664 -0.6116 0.0415 + 5534TIP3 OH271993 8.410 8.603 14.228 0.0086 0.5571 0.2099 + 5534TIP3 H171994 8.498 8.567 14.216 -0.4882 -0.1739 -1.7284 + 5534TIP3 H271995 8.353 8.526 14.224 -0.8996 1.2554 -1.5516 + 5535TIP3 OH271996 3.342 4.627 11.296 -0.0712 0.3339 -0.0953 + 5535TIP3 H171997 3.340 4.596 11.206 0.6033 1.0948 -0.3891 + 5535TIP3 H271998 3.424 4.592 11.331 -0.1300 0.3854 0.0925 + 5536TIP3 OH271999 0.930 7.575 12.296 0.2132 0.2632 0.1151 + 5536TIP3 H172000 0.898 7.633 12.227 3.4586 -0.1386 -1.9307 + 5536TIP3 H272001 0.978 7.633 12.355 0.0810 0.1781 0.3073 + 5537TIP3 OH272002 4.281 10.021 7.337 -0.1939 0.3613 -0.9487 + 5537TIP3 H172003 4.326 9.937 7.340 0.5382 0.7629 -0.4685 + 5537TIP3 H272004 4.344 10.084 7.371 0.1712 1.5067 -3.5081 + 5538TIP3 OH272005 0.117 8.631 10.794 -0.3459 0.5806 -0.0077 + 5538TIP3 H172006 0.087 8.571 10.862 -0.7356 0.1525 -0.5448 + 5538TIP3 H272007 0.060 8.613 10.719 0.0867 1.0286 -0.4560 + 5539TIP3 OH272008 7.716 4.411 11.560 0.7777 -0.2147 -0.3677 + 5539TIP3 H172009 7.668 4.419 11.642 0.4656 1.8525 -0.7005 + 5539TIP3 H272010 7.672 4.340 11.513 -0.5704 0.1777 0.2627 + 5540TIP3 OH272011 3.310 9.811 14.808 -0.6265 0.0143 0.7072 + 5540TIP3 H172012 3.396 9.823 14.847 -0.3905 -0.6697 0.4154 + 5540TIP3 H272013 3.319 9.845 14.719 -0.1375 -1.5995 0.0911 + 5541TIP3 OH272014 0.397 9.888 15.768 0.1105 -0.6035 0.3908 + 5541TIP3 H172015 0.411 9.818 15.832 1.3145 0.6446 1.5429 + 5541TIP3 H272016 0.306 9.878 15.741 0.2546 -2.6151 0.4992 + 5542TIP3 OH272017 4.909 2.351 7.884 -0.5756 -0.2531 0.1895 + 5542TIP3 H172018 4.982 2.334 7.824 -0.6160 -1.0864 0.3583 + 5542TIP3 H272019 4.850 2.276 7.871 -1.4524 0.4523 -0.0127 + 5543TIP3 OH272020 6.677 0.574 8.369 0.3364 -0.1284 -0.2924 + 5543TIP3 H172021 6.737 0.592 8.441 1.2195 0.3770 -1.1328 + 5543TIP3 H272022 6.707 0.630 8.297 0.9797 -2.3076 -1.8493 + 5544TIP3 OH272023 5.936 7.219 13.931 0.0387 0.6738 -0.2962 + 5544TIP3 H172024 5.983 7.276 13.869 1.4939 0.1941 0.3232 + 5544TIP3 H272025 6.004 7.188 13.991 -1.1500 0.2202 0.8567 + 5545TIP3 OH272026 9.682 1.949 11.277 -0.2563 -0.1326 -0.8974 + 5545TIP3 H172027 9.731 2.015 11.326 0.1279 -0.4941 -0.7944 + 5545TIP3 H272028 9.746 1.881 11.256 -0.1317 0.5739 -2.9753 + 5546TIP3 OH272029 11.531 9.697 15.039 -0.1634 -0.5867 0.1583 + 5546TIP3 H172030 11.625 9.685 15.033 -0.0584 0.2021 0.0310 + 5546TIP3 H272031 11.506 9.736 14.955 -0.6381 -0.9962 0.1032 + 5547TIP3 OH272032 9.389 2.201 13.112 -0.2463 0.1291 -0.0149 + 5547TIP3 H172033 9.325 2.268 13.136 0.3047 0.9648 -0.8552 + 5547TIP3 H272034 9.364 2.175 13.023 0.8276 0.7561 -0.5066 + 5548TIP3 OH272035 3.519 1.603 13.410 0.0627 -0.1686 0.0412 + 5548TIP3 H172036 3.512 1.534 13.476 -0.7441 -1.1593 -1.0224 + 5548TIP3 H272037 3.594 1.576 13.356 0.8187 0.7181 0.6284 + 5549TIP3 OH272038 4.601 9.711 12.967 -0.1203 -0.5646 -0.2862 + 5549TIP3 H172039 4.656 9.789 12.964 0.6342 -1.0953 -0.5618 + 5549TIP3 H272040 4.605 9.682 13.058 -0.2480 -0.3842 -0.2238 + 5550TIP3 OH272041 3.864 4.637 14.144 -0.0876 0.1918 0.0832 + 5550TIP3 H172042 3.935 4.698 14.125 -0.8801 0.3854 -2.9170 + 5550TIP3 H272043 3.897 4.552 14.117 -0.0610 -0.2138 1.3325 + 5551TIP3 OH272044 9.401 7.756 13.524 0.5859 -0.0167 0.4059 + 5551TIP3 H172045 9.334 7.706 13.478 0.1885 0.4771 0.4318 + 5551TIP3 H272046 9.354 7.833 13.558 1.4650 1.1321 -0.9026 + 5552TIP3 OH272047 2.325 0.757 10.955 -0.4827 0.3143 -0.5334 + 5552TIP3 H172048 2.345 0.682 10.899 -1.1939 0.1821 -0.6196 + 5552TIP3 H272049 2.408 0.804 10.963 -0.3149 0.1894 -1.4795 + 5553TIP3 OH272050 4.431 5.791 9.380 -1.4185 0.5442 -0.4204 + 5553TIP3 H172051 4.424 5.822 9.290 -3.2757 0.8085 -0.2296 + 5553TIP3 H272052 4.508 5.835 9.415 -1.0942 0.9977 -1.6558 + 5554TIP3 OH272053 8.278 9.578 8.875 0.2974 -0.1328 0.3445 + 5554TIP3 H172054 8.232 9.642 8.929 -0.9137 -1.2747 0.7039 + 5554TIP3 H272055 8.209 9.531 8.829 1.1510 -1.3258 0.2531 + 5555TIP3 OH272056 6.240 9.645 13.830 -0.2741 -0.3692 0.4987 + 5555TIP3 H172057 6.154 9.608 13.810 -0.1138 0.7350 -2.8781 + 5555TIP3 H272058 6.226 9.699 13.908 -2.3446 -1.1155 0.7021 + 5556TIP3 OH272059 8.068 9.829 13.937 0.2531 -0.0251 0.5275 + 5556TIP3 H172060 8.152 9.786 13.950 -0.1092 -0.6413 0.8849 + 5556TIP3 H272061 8.019 9.771 13.879 0.1967 0.4956 0.0494 + 5557TIP3 OH272062 11.469 5.394 10.535 0.0144 -0.3261 0.0926 + 5557TIP3 H172063 11.520 5.474 10.549 -0.6611 0.5400 -2.1038 + 5557TIP3 H272064 11.379 5.418 10.558 -0.5943 0.2847 -2.5664 + 5558TIP3 OH272065 9.520 9.936 10.550 0.0837 0.4431 0.0624 + 5558TIP3 H172066 9.588 9.921 10.616 1.5782 0.5468 -1.4092 + 5558TIP3 H272067 9.519 10.031 10.538 -1.7182 0.6572 1.4485 + 5559TIP3 OH272068 10.330 9.907 15.480 0.4377 0.0575 -0.4953 + 5559TIP3 H172069 10.289 9.866 15.404 -0.5787 -1.1456 0.6532 + 5559TIP3 H272070 10.274 9.883 15.553 1.2791 1.3605 0.6254 + 5560TIP3 OH272071 6.397 0.022 11.309 0.2628 0.0039 0.5016 + 5560TIP3 H172072 6.313 0.067 11.305 -0.2791 -1.0357 -0.3430 + 5560TIP3 H272073 6.388 -0.050 11.247 1.8930 0.0640 0.1469 + 5561TIP3 OH272074 10.954 11.329 7.954 -0.0248 -0.2057 -0.4059 + 5561TIP3 H172075 10.861 11.348 7.962 -0.1873 -1.1817 0.2208 + 5561TIP3 H272076 10.975 11.350 7.863 -1.1330 -1.0891 -0.8895 + 5562TIP3 OH272077 9.759 7.176 13.976 0.3520 -0.2471 0.1307 + 5562TIP3 H172078 9.835 7.175 13.918 0.1448 -0.6901 -0.1405 + 5562TIP3 H272079 9.711 7.255 13.953 -0.8272 -1.4525 -1.7528 + 5563TIP3 OH272080 5.712 0.547 11.913 -0.4598 0.4446 0.5001 + 5563TIP3 H172081 5.801 0.567 11.885 -0.3761 0.1374 0.5492 + 5563TIP3 H272082 5.694 0.610 11.983 -0.1206 0.2115 0.7997 + 5564TIP3 OH272083 2.305 10.597 8.418 -0.0352 -0.1113 -0.0051 + 5564TIP3 H172084 2.391 10.583 8.457 0.0831 0.5419 -0.0143 + 5564TIP3 H272085 2.245 10.546 8.472 0.3749 -0.6865 -0.0865 + 5565TIP3 OH272086 9.646 6.918 10.043 0.4342 -0.3166 -0.4141 + 5565TIP3 H172087 9.581 6.982 10.013 1.5721 0.3090 -1.6128 + 5565TIP3 H272088 9.626 6.907 10.136 -1.1643 0.1133 -0.6693 + 5566TIP3 OH272089 1.974 1.155 8.531 0.0858 0.2119 -0.4550 + 5566TIP3 H172090 2.024 1.120 8.457 -0.6658 0.2153 -0.9779 + 5566TIP3 H272091 1.946 1.077 8.580 -0.2377 0.1516 -0.7278 + 5567TIP3 OH272092 7.936 0.709 16.266 0.3813 0.2210 0.3817 + 5567TIP3 H172093 7.956 0.788 16.316 1.3788 0.6351 -0.6353 + 5567TIP3 H272094 7.918 0.643 16.332 1.0470 0.9079 1.2796 + 5568TIP3 OH272095 9.914 2.072 11.909 0.2552 -0.2515 -0.1900 + 5568TIP3 H172096 9.989 2.124 11.881 1.7319 -2.1484 0.0186 + 5568TIP3 H272097 9.920 2.070 12.005 1.1945 -2.0418 -0.2326 + 5569TIP3 OH272098 4.342 5.266 14.712 0.2472 -0.4523 0.0627 + 5569TIP3 H172099 4.434 5.287 14.728 -0.2441 1.9581 0.0249 + 5569TIP3 H272100 4.293 5.332 14.761 -1.4936 -1.6407 0.0314 + 5570TIP3 OH272101 5.795 6.952 14.140 -0.5194 -0.1415 0.3379 + 5570TIP3 H172102 5.760 7.041 14.147 0.2933 0.4110 -1.7577 + 5570TIP3 H272103 5.831 6.947 14.051 0.9735 -2.0232 0.9646 + 5571TIP3 OH272104 0.436 1.412 12.567 0.1159 0.1243 -0.5869 + 5571TIP3 H172105 0.414 1.462 12.645 -1.1593 0.4661 -1.1373 + 5571TIP3 H272106 0.459 1.477 12.501 -0.1545 -0.0859 -0.8945 + 5572TIP3 OH272107 7.038 9.775 8.022 -0.3620 -0.2683 -0.2644 + 5572TIP3 H172108 7.035 9.680 8.013 -0.5682 -0.1290 -2.1929 + 5572TIP3 H272109 6.947 9.801 8.034 -0.4060 -0.2543 -0.6219 + 5573TIP3 OH272110 4.025 0.864 11.943 -0.5421 0.1154 -0.5038 + 5573TIP3 H172111 3.983 0.827 12.020 0.4535 -1.0520 -0.4935 + 5573TIP3 H272112 4.109 0.897 11.975 0.4181 -1.4763 -1.2657 + 5574TIP3 OH272113 1.191 7.186 10.323 0.0294 0.6698 -0.2196 + 5574TIP3 H172114 1.177 7.173 10.230 -0.9325 0.0172 -0.0100 + 5574TIP3 H272115 1.269 7.135 10.344 -0.7772 -0.6970 -0.3664 + 5575TIP3 OH272116 0.308 3.397 15.854 0.1413 0.8553 0.0747 + 5575TIP3 H172117 0.389 3.393 15.803 1.1595 -0.4001 1.6991 + 5575TIP3 H272118 0.254 3.461 15.808 1.7657 1.1991 -1.4570 + 5576TIP3 OH272119 6.315 1.972 11.637 -0.2425 -0.4536 0.4400 + 5576TIP3 H172120 6.301 2.049 11.693 -0.7894 -0.0748 -0.1962 + 5576TIP3 H272121 6.404 1.944 11.656 0.7887 1.6768 -0.9152 + 5577TIP3 OH272122 2.768 4.265 12.536 -0.4538 -0.1721 -0.0878 + 5577TIP3 H172123 2.693 4.312 12.572 -1.1210 -1.2489 -0.0076 + 5577TIP3 H272124 2.843 4.298 12.585 -1.1742 -0.6729 1.4390 + 5578TIP3 OH272125 6.180 5.054 9.786 0.3250 1.1468 -0.5827 + 5578TIP3 H172126 6.273 5.080 9.782 0.0905 2.4300 1.1821 + 5578TIP3 H272127 6.135 5.131 9.819 -1.1124 -0.0811 0.4579 + 5579TIP3 OH272128 6.880 1.435 15.473 -0.1276 -0.1553 0.3772 + 5579TIP3 H172129 6.909 1.411 15.385 0.2888 -0.4136 0.5829 + 5579TIP3 H272130 6.791 1.400 15.480 0.3043 -1.2534 0.5113 + 5580TIP3 OH272131 11.363 3.940 15.349 -0.2688 0.1866 0.2216 + 5580TIP3 H172132 11.321 4.000 15.288 -0.5818 -0.4855 -0.2325 + 5580TIP3 H272133 11.451 3.927 15.314 -1.0136 -1.6154 -1.1414 + 5581TIP3 OH272134 0.892 7.519 9.353 -0.1188 0.1101 -0.5955 + 5581TIP3 H172135 0.854 7.513 9.441 1.4994 -0.1520 0.1188 + 5581TIP3 H272136 0.817 7.536 9.296 -1.3568 -0.7596 0.6882 + 5582TIP3 OH272137 5.933 8.314 11.349 -0.0355 -0.1985 -0.1572 + 5582TIP3 H172138 6.002 8.355 11.298 -1.5304 0.4427 -1.7718 + 5582TIP3 H272139 5.926 8.367 11.428 3.2654 -2.0137 1.6097 + 5583TIP3 OH272140 1.596 8.749 7.666 0.1248 0.4868 -0.1455 + 5583TIP3 H172141 1.511 8.746 7.621 -0.0854 -0.0741 0.2715 + 5583TIP3 H272142 1.637 8.830 7.635 -0.4737 0.6569 -0.5134 + 5584TIP3 OH272143 1.324 0.517 11.032 0.5425 -0.2270 0.1426 + 5584TIP3 H172144 1.394 0.559 10.983 -0.5628 0.3639 -0.9787 + 5584TIP3 H272145 1.247 0.527 10.977 -0.7298 0.3525 1.9321 + 5585TIP3 OH272146 9.331 9.263 9.214 0.0634 1.0436 -0.0534 + 5585TIP3 H172147 9.303 9.190 9.269 0.9599 -0.8681 -1.9411 + 5585TIP3 H272148 9.425 9.247 9.200 -0.1393 1.3785 -2.1173 + 5586TIP3 OH272149 10.568 10.963 10.223 0.2935 0.4067 0.2398 + 5586TIP3 H172150 10.611 10.998 10.146 1.5340 -1.3331 0.0903 + 5586TIP3 H272151 10.626 10.986 10.296 1.1038 -1.2029 0.1444 + 5587TIP3 OH272152 4.089 0.952 12.927 -0.7828 -0.0704 0.5234 + 5587TIP3 H172153 3.996 0.944 12.906 -0.7348 0.3843 0.1233 + 5587TIP3 H272154 4.134 0.926 12.847 -0.5176 -2.1771 1.3039 + 5588TIP3 OH272155 1.746 4.263 7.825 -0.3197 0.7198 -0.5818 + 5588TIP3 H172156 1.682 4.242 7.893 -0.1118 1.9491 0.0230 + 5588TIP3 H272157 1.728 4.200 7.755 -2.1122 0.9498 -0.3873 + 5589TIP3 OH272158 5.229 9.795 13.775 -1.0344 -0.0355 -0.2976 + 5589TIP3 H172159 5.303 9.818 13.718 -1.8882 0.7793 -1.1195 + 5589TIP3 H272160 5.198 9.711 13.742 -1.0542 0.0732 -0.5596 + 5590TIP3 OH272161 8.240 8.611 9.777 0.4086 -0.2417 -0.7151 + 5590TIP3 H172162 8.214 8.603 9.685 0.4388 -1.1849 -0.6471 + 5590TIP3 H272163 8.159 8.598 9.826 0.3461 0.5101 -0.6060 + 5591TIP3 OH272164 3.907 7.386 8.943 0.6764 0.0099 -0.7550 + 5591TIP3 H172165 3.879 7.380 8.852 -1.1720 0.5269 -0.2640 + 5591TIP3 H272166 3.976 7.453 8.942 1.2827 -0.5888 -1.8629 + 5592TIP3 OH272167 1.910 9.437 12.082 -0.9068 -0.0030 -0.5764 + 5592TIP3 H172168 1.973 9.500 12.048 0.3966 -1.2868 -0.6249 + 5592TIP3 H272169 1.852 9.419 12.007 0.1312 -0.5734 -1.2699 + 5593TIP3 OH272170 11.572 9.415 15.131 -0.0254 -0.6462 0.5241 + 5593TIP3 H172171 11.647 9.434 15.188 -0.4664 0.3906 0.7746 + 5593TIP3 H272172 11.556 9.497 15.085 -2.1151 -0.2926 1.7739 + 5594TIP3 OH272173 7.205 10.676 15.048 0.1803 -0.2597 -0.0176 + 5594TIP3 H172174 7.294 10.669 15.081 0.1236 -1.1924 -0.0402 + 5594TIP3 H272175 7.214 10.677 14.953 0.2196 0.5989 -0.0143 + 5595TIP3 OH272176 2.837 0.786 10.395 0.1390 0.0969 -0.1471 + 5595TIP3 H172177 2.866 0.837 10.471 0.1527 1.1230 -0.8162 + 5595TIP3 H272178 2.745 0.810 10.384 -0.4060 -1.5022 0.6712 + 5596TIP3 OH272179 10.874 1.116 8.787 0.1319 0.0878 -0.3057 + 5596TIP3 H172180 10.887 1.211 8.796 0.1126 0.0147 0.6553 + 5596TIP3 H272181 10.783 1.107 8.758 -0.0266 0.3512 0.0984 + 5597TIP3 OH272182 6.965 5.649 10.426 -0.4310 0.0896 0.1415 + 5597TIP3 H172183 7.005 5.604 10.351 0.9893 0.1892 0.7922 + 5597TIP3 H272184 6.961 5.583 10.495 2.3100 1.0069 1.3295 + 5598TIP3 OH272185 3.614 7.040 15.846 0.2005 0.1973 0.1388 + 5598TIP3 H172186 3.568 7.109 15.798 0.0854 0.1881 0.2353 + 5598TIP3 H272187 3.551 6.968 15.849 -0.1479 0.5209 1.1080 + 5599TIP3 OH272188 10.364 2.535 13.103 -0.2378 1.0506 -0.0803 + 5599TIP3 H172189 10.323 2.451 13.124 0.2020 0.8738 0.0842 + 5599TIP3 H272190 10.454 2.512 13.080 -0.1858 1.4518 -0.2811 + 5600TIP3 OH272191 8.970 10.415 9.168 -0.1699 -0.0067 -0.0216 + 5600TIP3 H172192 9.028 10.339 9.166 -0.5574 -0.2959 -1.3632 + 5600TIP3 H272193 9.011 10.477 9.108 -0.4614 0.3947 0.1924 + 5601TIP3 OH272194 11.058 1.165 10.304 0.3236 -0.0166 -0.0060 + 5601TIP3 H172195 11.143 1.208 10.299 0.9289 -0.9574 1.5628 + 5601TIP3 H272196 11.056 1.108 10.227 1.2703 -0.2481 0.1305 + 5602TIP3 OH272197 1.307 8.176 14.492 -0.9005 -0.2902 -0.2271 + 5602TIP3 H172198 1.362 8.254 14.478 -0.5635 -0.5116 -0.1572 + 5602TIP3 H272199 1.217 8.208 14.484 -0.7784 0.2172 0.3607 + 5603TIP3 OH272200 2.523 6.448 8.292 -0.1460 -0.0957 0.0258 + 5603TIP3 H172201 2.547 6.396 8.215 -0.5723 -0.6572 0.2673 + 5603TIP3 H272202 2.569 6.405 8.365 -0.2180 0.0753 0.1707 + 5604TIP3 OH272203 6.664 1.942 13.992 -0.0214 -0.4946 0.6368 + 5604TIP3 H172204 6.701 1.853 13.995 -0.0422 -0.5433 -0.3678 + 5604TIP3 H272205 6.632 1.957 14.081 0.3926 -1.3217 0.9370 + 5605TIP3 OH272206 0.137 10.462 10.225 0.3130 0.1238 0.0628 + 5605TIP3 H172207 0.109 10.518 10.297 0.2901 0.9768 -0.6027 + 5605TIP3 H272208 0.232 10.469 10.224 0.3235 0.0014 0.0886 + 5606TIP3 OH272209 3.709 10.355 9.821 0.4722 -0.2154 0.5012 + 5606TIP3 H172210 3.670 10.291 9.761 -3.0323 0.5241 1.7414 + 5606TIP3 H272211 3.724 10.307 9.902 -1.9270 0.3265 1.3511 + 5607TIP3 OH272212 6.675 11.378 14.347 0.0487 -0.5937 0.9992 + 5607TIP3 H172213 6.632 11.336 14.272 -3.6419 1.7836 1.4979 + 5607TIP3 H272214 6.715 11.457 14.310 -1.6628 0.5136 1.4267 + 5608TIP3 OH272215 10.495 10.695 13.129 -0.2881 0.3484 -0.3895 + 5608TIP3 H172216 10.459 10.616 13.168 -0.9670 0.3971 -0.9090 + 5608TIP3 H272217 10.590 10.682 13.132 -0.3922 -1.4016 -2.2736 + 5609TIP3 OH272218 4.233 1.669 11.250 0.0062 -0.8094 -0.1232 + 5609TIP3 H172219 4.289 1.731 11.296 -0.6247 0.8928 -1.5516 + 5609TIP3 H272220 4.289 1.592 11.235 1.1944 -0.1037 0.5752 + 5610TIP3 OH272221 5.989 3.352 12.500 0.0238 0.2728 0.4803 + 5610TIP3 H172222 6.052 3.332 12.570 -0.3293 1.1253 1.0587 + 5610TIP3 H272223 6.011 3.291 12.430 -0.2202 -1.2565 1.6887 + 5611TIP3 OH272224 5.029 5.679 10.055 0.1087 -0.1496 -0.1777 + 5611TIP3 H172225 5.086 5.629 9.997 1.0447 0.6880 0.0028 + 5611TIP3 H272226 5.054 5.652 10.143 -0.5098 -0.5479 -0.1125 + 5612TIP3 OH272227 1.519 9.150 8.081 -0.0265 -0.3376 0.5865 + 5612TIP3 H172228 1.555 9.239 8.091 -3.2251 1.4566 -1.8498 + 5612TIP3 H272229 1.577 9.108 8.018 1.2244 0.1789 1.3516 + 5613TIP3 OH272230 6.215 7.756 11.873 0.0819 -0.1498 0.3715 + 5613TIP3 H172231 6.237 7.687 11.935 0.7479 -0.7203 -0.4699 + 5613TIP3 H272232 6.271 7.830 11.897 0.4597 -0.4272 0.3540 + 5614TIP3 OH272233 5.591 2.359 12.335 -0.1360 0.4192 0.0614 + 5614TIP3 H172234 5.658 2.392 12.276 1.5008 0.7415 2.0139 + 5614TIP3 H272235 5.536 2.435 12.354 1.8048 1.3999 2.1331 + 5615TIP3 OH272236 6.230 11.481 10.657 -0.2458 0.0576 -0.4043 + 5615TIP3 H172237 6.321 11.470 10.684 -0.6395 -1.8590 0.3099 + 5615TIP3 H272238 6.216 11.576 10.659 0.7752 0.2918 2.8357 + 5616TIP3 OH272239 9.567 1.454 9.224 0.1622 -0.3740 -0.0445 + 5616TIP3 H172240 9.622 1.477 9.299 0.0448 1.1220 -0.3876 + 5616TIP3 H272241 9.614 1.491 9.149 -0.3897 -0.7151 -0.5622 + 5617TIP3 OH272242 1.184 7.395 13.904 -0.1686 -0.1600 0.0493 + 5617TIP3 H172243 1.245 7.330 13.870 2.0474 2.0063 -0.3667 + 5617TIP3 H272244 1.197 7.472 13.848 -2.3209 0.8522 0.8154 + 5618TIP3 OH272245 9.552 7.425 12.089 0.4144 -0.0638 0.1024 + 5618TIP3 H172246 9.493 7.352 12.109 -0.6666 0.6643 -0.3597 + 5618TIP3 H272247 9.577 7.411 11.997 -1.0055 0.9391 -0.4727 + 5619TIP3 OH272248 8.968 0.118 10.140 0.2671 0.2308 0.0132 + 5619TIP3 H172249 8.967 0.114 10.044 -1.4661 0.1739 -0.0049 + 5619TIP3 H272250 8.953 0.211 10.160 -0.1290 0.1255 0.2149 + 5620TIP3 OH272251 1.353 2.320 13.637 -0.4036 0.2667 -0.6135 + 5620TIP3 H172252 1.297 2.362 13.702 -0.1837 0.0551 -0.2798 + 5620TIP3 H272253 1.322 2.352 13.553 0.3831 1.8545 -0.3288 + 5621TIP3 OH272254 10.558 6.934 8.642 0.2004 -0.3011 0.6201 + 5621TIP3 H172255 10.610 6.867 8.686 0.3172 -1.2136 -0.8349 + 5621TIP3 H272256 10.482 6.887 8.607 -0.4786 0.6124 0.8438 + 5622TIP3 OH272257 7.486 2.570 15.040 0.0223 0.3528 0.1106 + 5622TIP3 H172258 7.511 2.570 15.132 -1.0727 -3.0004 0.5403 + 5622TIP3 H272259 7.568 2.559 14.993 0.3630 -0.5028 0.8740 + 5623TIP3 OH272260 5.202 3.779 9.607 0.0965 0.2903 -0.4143 + 5623TIP3 H172261 5.254 3.711 9.565 -1.8186 -0.9845 -0.8505 + 5623TIP3 H272262 5.231 3.860 9.566 -0.1178 -0.6813 -2.6212 + 5624TIP3 OH272263 6.403 11.511 8.671 -0.3214 -0.1085 0.3081 + 5624TIP3 H172264 6.458 11.587 8.649 0.3571 -0.2905 1.3075 + 5624TIP3 H272265 6.406 11.456 8.594 1.5680 -0.4838 0.6063 + 5625TIP3 OH272266 0.212 0.743 14.511 0.6192 0.0405 -0.0225 + 5625TIP3 H172267 0.236 0.667 14.564 -0.5022 0.0414 0.5120 + 5625TIP3 H272268 0.119 0.731 14.493 -0.1948 2.4025 2.0129 + 5626TIP3 OH272269 1.556 2.633 12.745 -1.0985 0.0606 0.5106 + 5626TIP3 H172270 1.622 2.591 12.689 -2.3068 -0.0430 -0.9001 + 5626TIP3 H272271 1.603 2.653 12.826 -0.0741 -2.6177 0.6817 + 5627TIP3 OH272272 0.104 5.215 10.627 0.1070 -0.2537 -0.0488 + 5627TIP3 H172273 0.066 5.160 10.695 1.3728 -1.0952 0.0246 + 5627TIP3 H272274 0.137 5.153 10.561 0.8661 0.4375 -0.3469 + 5628TIP3 OH272275 7.063 10.460 9.524 -0.5630 -0.6487 -0.0664 + 5628TIP3 H172276 7.057 10.501 9.438 1.3972 1.5096 0.7314 + 5628TIP3 H272277 7.138 10.401 9.517 -1.2007 -1.4706 -0.1716 + 5629TIP3 OH272278 3.326 11.494 14.817 0.1421 -0.2681 -0.1344 + 5629TIP3 H172279 3.348 11.506 14.909 1.3038 -0.1314 -0.4140 + 5629TIP3 H272280 3.249 11.438 14.818 -0.1340 0.1088 0.9280 + 5630TIP3 OH272281 11.228 7.951 13.600 -0.4554 0.0449 -0.3761 + 5630TIP3 H172282 11.301 7.902 13.562 1.6986 2.2471 0.6344 + 5630TIP3 H272283 11.167 7.963 13.527 0.1274 -1.9050 -1.2389 + 5631TIP3 OH272284 3.863 5.792 10.179 -0.0892 0.0157 0.4442 + 5631TIP3 H172285 3.799 5.720 10.186 0.7670 -0.7131 0.9332 + 5631TIP3 H272286 3.811 5.871 10.196 -1.0764 -0.4591 -0.2370 + 5632TIP3 OH272287 6.497 7.241 14.834 0.1895 0.0984 0.4239 + 5632TIP3 H172288 6.517 7.164 14.888 0.0173 0.8069 1.5215 + 5632TIP3 H272289 6.458 7.304 14.895 0.3692 1.0803 -0.4495 + 5633TIP3 OH272290 4.924 10.653 11.053 0.1430 0.0567 -0.2739 + 5633TIP3 H172291 4.837 10.614 11.044 0.5661 -0.6107 -1.7575 + 5633TIP3 H272292 4.977 10.585 11.095 0.4099 -0.3080 -1.1593 + 5634TIP3 OH272293 6.524 7.417 14.625 -0.3202 0.2020 -0.6981 + 5634TIP3 H172294 6.610 7.425 14.665 0.4439 -0.3433 -2.1504 + 5634TIP3 H272295 6.492 7.331 14.654 -0.5236 0.5313 0.0811 + 5635TIP3 OH272296 5.806 6.101 13.694 -0.2922 0.2064 0.5112 + 5635TIP3 H172297 5.808 6.022 13.748 1.7473 -0.8054 -0.9074 + 5635TIP3 H272298 5.713 6.120 13.682 -0.8415 -2.0193 0.8671 + 5636TIP3 OH272299 2.158 1.116 11.597 -0.2861 0.3528 -0.5724 + 5636TIP3 H172300 2.247 1.088 11.617 0.0785 0.5049 -1.8896 + 5636TIP3 H272301 2.139 1.078 11.511 -2.1719 -1.1810 0.4364 + 5637TIP3 OH272302 9.921 10.237 16.249 -0.3724 0.3106 0.5608 + 5637TIP3 H172303 9.847 10.287 16.284 -0.8785 -0.0854 0.0753 + 5637TIP3 H272304 9.892 10.145 16.255 0.2150 0.1291 0.6734 + 5638TIP3 OH272305 10.068 3.282 7.634 0.4273 0.5302 -0.8512 + 5638TIP3 H172306 10.116 3.201 7.616 -0.1408 0.3644 -1.7275 + 5638TIP3 H272307 9.976 3.256 7.627 0.2445 1.3246 -1.5039 + 5639TIP3 OH272308 7.697 8.456 13.840 -0.4478 0.5070 0.4021 + 5639TIP3 H172309 7.660 8.388 13.784 0.3801 1.9027 -1.9720 + 5639TIP3 H272310 7.621 8.503 13.873 -0.9657 -0.5479 0.7583 + 5640TIP3 OH272311 4.087 6.224 13.638 0.8238 0.1277 0.2928 + 5640TIP3 H172312 4.063 6.208 13.547 1.0363 -0.6785 0.3742 + 5640TIP3 H272313 4.063 6.316 13.653 -1.3106 -0.3611 0.1074 + 5641TIP3 OH272314 2.866 4.519 11.943 0.5832 0.1393 0.6121 + 5641TIP3 H172315 2.876 4.588 11.878 -1.8109 0.7719 0.7949 + 5641TIP3 H272316 2.796 4.463 11.908 -0.3841 0.1897 2.3519 + 5642TIP3 OH272317 2.619 6.993 11.908 0.2364 0.1192 0.4012 + 5642TIP3 H172318 2.592 6.914 11.954 -0.0897 0.2431 0.4227 + 5642TIP3 H272319 2.540 7.046 11.903 0.7150 0.9870 1.4909 + 5643TIP3 OH272320 8.415 8.418 15.214 -0.1668 0.9858 -0.1862 + 5643TIP3 H172321 8.402 8.334 15.171 -1.3819 1.2518 -0.3726 + 5643TIP3 H272322 8.459 8.397 15.296 -0.4311 0.1770 -0.2444 + 5644TIP3 OH272323 11.156 11.236 10.165 -0.2888 0.0473 -0.2037 + 5644TIP3 H172324 11.229 11.229 10.226 -0.6596 2.9754 0.7266 + 5644TIP3 H272325 11.091 11.174 10.198 1.5052 -2.2690 -0.7800 + 5645TIP3 OH272326 11.608 0.024 13.694 0.1998 -0.6555 0.6673 + 5645TIP3 H172327 11.572 0.024 13.605 -1.3690 1.5887 1.2080 + 5645TIP3 H272328 11.687 0.078 13.688 -1.0448 1.3322 0.9252 + 5646TIP3 OH272329 7.916 0.829 15.779 0.0079 -0.5002 -0.1633 + 5646TIP3 H172330 7.832 0.809 15.738 -0.2404 -1.1568 0.6403 + 5646TIP3 H272331 7.917 0.775 15.858 0.4650 0.7630 0.7057 + 5647TIP3 OH272332 6.319 5.110 9.515 0.2779 0.4041 0.2969 + 5647TIP3 H172333 6.338 5.046 9.446 -1.0004 0.9616 -0.6058 + 5647TIP3 H272334 6.228 5.092 9.540 0.2343 1.2057 0.7504 + 5648TIP3 OH272335 6.935 0.671 13.781 -0.4396 0.2923 0.2575 + 5648TIP3 H172336 7.001 0.719 13.832 -0.3531 0.3761 0.0644 + 5648TIP3 H272337 6.852 0.695 13.822 -0.2708 -0.7339 1.2667 + 5649TIP3 OH272338 6.368 8.240 8.940 0.6021 0.3087 -0.3765 + 5649TIP3 H172339 6.345 8.271 9.028 1.7817 3.1782 -0.9726 + 5649TIP3 H272340 6.291 8.191 8.912 -1.7100 3.0558 0.6282 + 5650TIP3 OH272341 5.179 6.594 12.600 -0.1119 -0.4793 -0.1097 + 5650TIP3 H172342 5.088 6.589 12.628 -0.3714 -0.5578 -0.9190 + 5650TIP3 H272343 5.230 6.562 12.674 -0.7551 -0.5513 0.3026 + 5651TIP3 OH272344 4.933 1.093 14.827 -0.4427 0.8781 0.0590 + 5651TIP3 H172345 4.957 1.022 14.767 0.5228 0.5923 0.7655 + 5651TIP3 H272346 4.884 1.154 14.772 0.3256 0.5718 -1.0070 + 5652TIP3 OH272347 5.910 8.098 10.124 -0.4854 0.5762 -0.3952 + 5652TIP3 H172348 5.836 8.107 10.064 -2.9263 -0.6040 2.1317 + 5652TIP3 H272349 5.923 8.003 10.131 0.6864 0.7452 -0.1592 + 5653TIP3 OH272350 2.528 0.839 10.658 -0.5559 -0.2479 -0.2425 + 5653TIP3 H172351 2.475 0.919 10.667 0.2490 0.3651 -0.7858 + 5653TIP3 H272352 2.476 0.771 10.701 -0.8648 0.7460 1.0390 + 5654TIP3 OH272353 8.561 3.024 9.668 0.2601 0.2627 -0.4052 + 5654TIP3 H172354 8.542 3.114 9.644 1.1761 0.6717 0.3566 + 5654TIP3 H272355 8.551 2.975 9.586 0.0025 1.0861 -0.8773 + 5655TIP3 OH272356 7.215 0.511 11.505 0.4392 0.7516 -0.3353 + 5655TIP3 H172357 7.171 0.434 11.467 0.3990 1.6050 -2.1187 + 5655TIP3 H272358 7.289 0.475 11.553 -0.6676 -0.5295 0.5053 + 5656TIP3 OH272359 7.692 1.065 8.648 -0.1649 0.0934 -0.2037 + 5656TIP3 H172360 7.766 1.101 8.697 -0.6220 0.8173 -0.0274 + 5656TIP3 H272361 7.641 1.017 8.713 -0.6060 0.7947 -0.0199 + 5657TIP3 OH272362 8.716 2.149 10.819 0.3497 -0.0972 -0.1584 + 5657TIP3 H172363 8.724 2.241 10.794 0.5994 -0.3097 -0.8931 + 5657TIP3 H272364 8.782 2.138 10.888 0.0763 0.3531 0.1796 + 5658TIP3 OH272365 3.974 8.074 13.796 -0.0624 -0.0743 0.0071 + 5658TIP3 H172366 3.932 7.990 13.816 -1.9309 0.6732 -0.5534 + 5658TIP3 H272367 4.015 8.101 13.878 0.6455 -1.5561 0.1728 + 5659TIP3 OH272368 10.873 11.300 13.485 0.1268 0.3523 -0.0420 + 5659TIP3 H172369 10.825 11.257 13.415 -0.3727 0.4395 0.2447 + 5659TIP3 H272370 10.946 11.343 13.440 -0.8922 1.4826 -0.7022 + 5660TIP3 OH272371 11.247 6.209 14.705 -0.3219 -0.1467 -0.5162 + 5660TIP3 H172372 11.165 6.257 14.722 -0.5073 -1.0296 1.3628 + 5660TIP3 H272373 11.220 6.134 14.652 -0.1969 1.1963 -2.5631 + 5661TIP3 OH272374 10.145 9.500 12.869 -0.3118 0.2816 -0.0024 + 5661TIP3 H172375 10.172 9.471 12.782 1.4124 0.0605 0.5717 + 5661TIP3 H272376 10.086 9.574 12.852 -1.0440 -0.5665 -1.3577 + 5662TIP3 OH272377 4.854 0.821 8.560 -0.3983 0.2555 -0.0251 + 5662TIP3 H172378 4.890 0.899 8.603 0.3276 0.6299 -1.2482 + 5662TIP3 H272379 4.880 0.749 8.617 -0.2323 0.8129 0.6282 + 5663TIP3 OH272380 1.196 5.591 8.296 -0.5687 0.4062 -0.8595 + 5663TIP3 H172381 1.268 5.556 8.348 -0.8196 2.1580 0.7879 + 5663TIP3 H272382 1.234 5.607 8.210 1.7322 3.1660 0.4703 + 5664TIP3 OH272383 10.686 10.574 10.660 0.8212 -0.6626 -0.4065 + 5664TIP3 H172384 10.773 10.575 10.700 0.3209 -0.1026 0.6969 + 5664TIP3 H272385 10.629 10.618 10.723 -0.6890 -2.7476 -0.2018 + 5665TIP3 OH272386 0.413 2.341 12.765 1.0175 0.3819 -0.2380 + 5665TIP3 H172387 0.390 2.343 12.672 -0.2187 -0.8596 0.0011 + 5665TIP3 H272388 0.507 2.323 12.766 1.1105 0.7583 -1.2419 + 5666TIP3 OH272389 1.149 8.626 7.569 -0.0466 0.0161 0.1630 + 5666TIP3 H172390 1.139 8.560 7.501 -0.0002 0.1687 0.0088 + 5666TIP3 H272391 1.177 8.577 7.646 0.5454 -0.0658 -0.1041 + 5667TIP3 OH272392 8.941 9.984 7.820 -0.2610 0.4651 -0.3101 + 5667TIP3 H172393 9.020 9.967 7.871 0.1133 0.3724 -0.9029 + 5667TIP3 H272394 8.889 10.041 7.875 0.9936 1.9540 -0.6000 + 5668TIP3 OH272395 6.966 7.581 14.969 -0.5785 -0.2166 0.2787 + 5668TIP3 H172396 6.988 7.609 14.880 -1.5694 -0.8037 -0.1711 + 5668TIP3 H272397 7.040 7.609 15.022 0.2394 -0.2557 -0.8057 + 5669TIP3 OH272398 10.814 3.264 11.478 0.2101 0.6459 0.2858 + 5669TIP3 H172399 10.764 3.313 11.413 0.0591 -0.4849 -0.4877 + 5669TIP3 H272400 10.749 3.240 11.545 -0.5682 -1.5678 -1.1472 + 5670TIP3 OH272401 6.604 8.735 14.358 0.4373 0.2264 0.6812 + 5670TIP3 H172402 6.543 8.799 14.321 -0.6170 0.2280 2.3087 + 5670TIP3 H272403 6.556 8.652 14.356 1.1132 -0.1605 0.2448 + 5671TIP3 OH272404 11.044 10.163 0.215 0.6192 -0.1942 -0.4406 + 5671TIP3 H172405 11.055 10.077 0.256 -0.6785 -0.3041 -0.2614 + 5671TIP3 H272406 11.074 10.151 0.125 -1.0335 -1.3239 -0.8929 + 5672TIP3 OH272407 7.798 11.017 13.480 0.2801 -1.0052 0.6953 + 5672TIP3 H172408 7.890 11.024 13.505 0.7887 -2.5118 -0.5940 + 5672TIP3 H272409 7.783 11.091 13.422 0.2519 0.0570 2.0005 + 5673TIP3 OH272410 0.800 10.270 9.567 -0.2341 0.2979 -0.2236 + 5673TIP3 H172411 0.836 10.331 9.503 -0.7458 -1.6331 -2.5106 + 5673TIP3 H272412 0.755 10.204 9.514 -2.0983 -0.5560 2.2349 + 5674TIP3 OH272413 6.055 7.006 14.308 0.5198 -0.1648 0.3580 + 5674TIP3 H172414 5.986 6.965 14.257 0.2203 1.7548 -0.8894 + 5674TIP3 H272415 6.017 7.020 14.394 -1.2060 1.9795 -0.6417 + 5675TIP3 OH272416 2.509 7.633 13.847 0.1724 -0.2366 0.3346 + 5675TIP3 H172417 2.487 7.669 13.761 2.0736 0.2369 0.0051 + 5675TIP3 H272418 2.564 7.700 13.887 0.0964 -0.8755 1.5508 + 5676TIP3 OH272419 7.481 1.468 10.015 0.4024 -0.1419 0.4126 + 5676TIP3 H172420 7.506 1.379 10.040 2.6422 1.0202 2.6616 + 5676TIP3 H272421 7.555 1.501 9.965 0.4423 1.0900 1.2552 + 5677TIP3 OH272422 6.562 6.445 8.535 -0.4828 0.0154 -0.3503 + 5677TIP3 H172423 6.570 6.499 8.457 -1.0630 0.6153 -0.0097 + 5677TIP3 H272424 6.470 6.455 8.562 -0.2132 0.0861 0.5866 + 5678TIP3 OH272425 3.758 9.901 12.745 -0.5569 -0.2880 0.1825 + 5678TIP3 H172426 3.791 9.883 12.657 -0.0023 3.2880 -0.4685 + 5678TIP3 H272427 3.680 9.846 12.753 0.7123 -2.4866 -1.5573 + 5679TIP3 OH272428 9.133 3.474 9.878 -0.4646 -0.1759 0.1438 + 5679TIP3 H172429 9.225 3.488 9.902 -0.4855 1.1626 -0.4381 + 5679TIP3 H272430 9.135 3.393 9.826 0.6550 0.6208 -1.1445 + 5680TIP3 OH272431 9.952 2.372 9.526 -0.2300 0.0509 -0.1834 + 5680TIP3 H172432 9.864 2.399 9.552 0.5358 2.4067 0.1972 + 5680TIP3 H272433 9.995 2.453 9.497 1.1857 -1.3667 -2.3353 + 5681TIP3 OH272434 2.995 2.220 14.403 0.0852 0.7679 -0.1356 + 5681TIP3 H172435 2.910 2.202 14.443 0.4917 -1.5001 -0.1075 + 5681TIP3 H272436 2.975 2.263 14.321 -1.1813 -0.4505 -0.5106 + 5682TIP3 OH272437 2.241 6.633 8.949 -0.1667 0.0834 0.4210 + 5682TIP3 H172438 2.240 6.718 8.991 0.3059 -0.2192 1.0515 + 5682TIP3 H272439 2.330 6.600 8.962 -0.3758 -0.5532 0.2839 + 5683TIP3 OH272440 0.229 5.946 11.267 0.0789 0.3122 -0.4679 + 5683TIP3 H172441 0.325 5.949 11.264 0.1744 0.3032 1.4152 + 5683TIP3 H272442 0.208 5.956 11.360 -1.7338 -0.1685 -0.7982 + 5684TIP3 OH272443 3.488 7.967 15.476 0.3674 0.7335 0.7225 + 5684TIP3 H172444 3.514 7.918 15.554 -0.4540 -0.9890 -0.0216 + 5684TIP3 H272445 3.568 7.976 15.425 0.3566 -0.7897 0.3990 + 5685TIP3 OH272446 9.494 6.329 13.852 0.3812 0.4067 0.1404 + 5685TIP3 H172447 9.435 6.279 13.908 -1.0180 1.3137 -0.4681 + 5685TIP3 H272448 9.549 6.378 13.913 -0.2460 0.3890 0.7332 + 5686TIP3 OH272449 5.300 3.964 10.531 -0.2171 -0.1828 0.0134 + 5686TIP3 H172450 5.262 3.901 10.592 -0.0426 0.5402 0.8818 + 5686TIP3 H272451 5.226 4.016 10.500 -0.4320 -1.1089 -1.0754 + 5687TIP3 OH272452 9.297 0.039 11.565 0.9103 -0.3561 0.1937 + 5687TIP3 H172453 9.292 0.072 11.475 -1.3441 3.5967 1.5222 + 5687TIP3 H272454 9.215 -0.010 11.576 0.8509 -0.2326 0.2998 + 5688TIP3 OH272455 7.056 10.519 8.060 -0.1738 0.0310 -0.2884 + 5688TIP3 H172456 6.962 10.532 8.072 -0.3515 0.6953 -2.0547 + 5688TIP3 H272457 7.097 10.592 8.107 -0.4206 -0.9891 1.6165 + 5689TIP3 OH272458 4.119 3.102 13.072 0.3527 0.4694 0.0987 + 5689TIP3 H172459 4.104 3.013 13.040 1.0401 0.2904 0.2503 + 5689TIP3 H272460 4.123 3.155 12.992 -0.9368 0.5165 0.0517 + 5690TIP3 OH272461 7.123 4.579 8.096 -0.0856 0.0462 0.0477 + 5690TIP3 H172462 7.115 4.612 8.185 -0.6004 1.3641 -0.4663 + 5690TIP3 H272463 7.212 4.542 8.092 -0.3395 -0.7414 1.3138 + 5691TIP3 OH272464 5.823 5.993 15.244 0.6634 0.5658 0.5194 + 5691TIP3 H172465 5.743 6.045 15.246 0.2464 -0.0798 1.3170 + 5691TIP3 H272466 5.848 5.983 15.336 -0.0431 -1.7612 0.5418 + 5692TIP3 OH272467 11.012 10.548 15.355 -0.2157 0.1446 -0.8715 + 5692TIP3 H172468 10.952 10.532 15.428 -0.5230 2.0340 -0.6705 + 5692TIP3 H272469 11.097 10.522 15.388 -0.0049 2.7785 0.9451 + 5693TIP3 OH272470 6.861 8.413 11.203 0.2291 -0.0727 -0.3201 + 5693TIP3 H172471 6.953 8.391 11.215 0.0914 -0.4809 0.0160 + 5693TIP3 H272472 6.814 8.331 11.221 -0.2412 0.2931 0.1408 + 5694TIP3 OH272473 1.832 2.624 10.262 -0.4215 -0.3232 0.2159 + 5694TIP3 H172474 1.795 2.711 10.279 1.2139 0.2386 1.0840 + 5694TIP3 H272475 1.889 2.607 10.337 0.0356 -1.7370 -0.4182 + 5695TIP3 OH272476 5.872 6.029 9.310 -0.2893 0.3153 -0.6068 + 5695TIP3 H172477 5.867 6.058 9.219 1.8996 -0.0215 -0.8991 + 5695TIP3 H272478 5.908 5.940 9.304 -2.7661 -0.8664 0.4879 + 5696TIP3 OH272479 4.664 4.664 14.271 -0.0579 0.0817 0.3512 + 5696TIP3 H172480 4.576 4.648 14.237 0.8060 0.4031 -2.2700 + 5696TIP3 H272481 4.692 4.746 14.230 2.1452 -0.9834 -0.4814 + 5697TIP3 OH272482 10.115 7.407 10.477 0.7194 -0.0985 0.1694 + 5697TIP3 H172483 10.150 7.431 10.563 -2.2237 0.6523 1.2491 + 5697TIP3 H272484 10.055 7.335 10.494 -0.0945 0.2073 -1.2409 + 5698TIP3 OH272485 2.803 0.693 14.615 0.2737 -0.5225 -0.1557 + 5698TIP3 H172486 2.787 0.717 14.706 0.3598 1.0536 -0.5235 + 5698TIP3 H272487 2.896 0.672 14.612 0.1457 -1.1666 0.2297 + 5699TIP3 OH272488 9.451 0.435 15.097 0.4893 -0.7080 -0.3852 + 5699TIP3 H172489 9.369 0.405 15.058 0.1731 1.2876 -1.3785 + 5699TIP3 H272490 9.518 0.382 15.055 -0.0551 -0.2216 -1.9271 + 5700TIP3 OH272491 6.497 0.566 8.769 0.0956 0.2956 0.2595 + 5700TIP3 H172492 6.481 0.580 8.675 -1.1896 2.8759 0.7702 + 5700TIP3 H272493 6.514 0.653 8.804 1.8457 -0.7517 2.2698 + 5701TIP3 OH272494 0.896 10.522 14.041 0.1779 -0.4422 -0.3498 + 5701TIP3 H172495 0.846 10.603 14.053 1.5590 0.3301 0.3191 + 5701TIP3 H272496 0.927 10.500 14.128 -0.8848 -2.2059 -0.3603 + 5702TIP3 OH272497 6.737 5.940 8.945 0.8632 0.2859 0.3107 + 5702TIP3 H172498 6.688 6.022 8.948 1.8045 0.8489 0.6113 + 5702TIP3 H272499 6.747 5.915 9.037 2.3688 0.9363 0.3474 + 5703TIP3 OH272500 3.367 8.720 10.546 -0.2258 0.4730 -0.4367 + 5703TIP3 H172501 3.456 8.724 10.582 -0.2020 -0.7528 -0.3351 + 5703TIP3 H272502 3.362 8.636 10.502 -1.9170 -0.3081 1.1278 + 5704TIP3 OH272503 3.430 0.379 15.201 0.3038 0.5224 0.2222 + 5704TIP3 H172504 3.449 0.433 15.278 -0.9775 1.2929 0.0162 + 5704TIP3 H272505 3.372 0.311 15.234 -0.0529 0.7113 -0.0123 + 5705TIP3 OH272506 5.473 3.074 15.012 0.0428 -0.3320 0.5179 + 5705TIP3 H172507 5.441 3.164 15.020 0.3983 -0.1461 -0.0807 + 5705TIP3 H272508 5.555 3.073 15.060 -0.2846 -0.5142 1.0859 + 5706TIP3 OH272509 7.031 10.018 11.446 0.4074 -0.3045 -0.4673 + 5706TIP3 H172510 7.052 10.109 11.424 2.0575 0.0513 2.1401 + 5706TIP3 H272511 7.095 9.966 11.398 0.9630 0.0902 -0.1591 + 5707TIP3 OH272512 6.217 5.674 13.281 -0.9493 -0.3683 -0.7003 + 5707TIP3 H172513 6.305 5.685 13.245 -0.3630 -1.4986 0.3315 + 5707TIP3 H272514 6.168 5.627 13.214 -0.4581 -0.6663 -0.8496 + 5708TIP3 OH272515 8.098 11.297 12.703 0.1758 -0.9479 0.3260 + 5708TIP3 H172516 8.063 11.352 12.633 2.6724 0.2670 -0.1090 + 5708TIP3 H272517 8.181 11.264 12.667 0.3049 -2.3741 1.8135 + 5709TIP3 OH272518 6.459 1.107 13.982 0.1191 0.1715 0.3590 + 5709TIP3 H172519 6.449 1.157 13.901 1.0064 -0.4714 -0.1724 + 5709TIP3 H272520 6.452 1.171 14.052 0.2090 0.8762 -0.2700 + 5710TIP3 OH272521 4.287 5.852 11.968 0.4213 -0.1833 0.0799 + 5710TIP3 H172522 4.215 5.789 11.977 0.4910 -0.3358 -0.3945 + 5710TIP3 H272523 4.298 5.889 12.056 -2.8559 2.6966 -0.4800 + 5711TIP3 OH272524 9.494 2.075 7.431 0.1156 0.0318 0.2485 + 5711TIP3 H172525 9.576 2.125 7.433 -0.3058 0.9742 -2.6009 + 5711TIP3 H272526 9.425 2.141 7.436 -0.4644 -0.5539 0.1256 + 5712TIP3 OH272527 0.676 2.762 8.334 -0.0296 0.1430 -0.0471 + 5712TIP3 H172528 0.738 2.703 8.377 -1.6833 -1.7161 -0.0742 + 5712TIP3 H272529 0.723 2.795 8.257 0.3964 -2.6033 -1.0593 + 5713TIP3 OH272530 0.384 10.828 13.885 0.0934 -0.1561 0.2715 + 5713TIP3 H172531 0.314 10.764 13.892 -0.5109 0.4443 -0.1392 + 5713TIP3 H272532 0.449 10.787 13.829 -1.9340 0.9409 -3.2026 + 5714TIP3 OH272533 1.920 3.250 9.625 0.0079 -0.5171 -0.2412 + 5714TIP3 H172534 1.832 3.227 9.596 0.1597 0.5898 -1.7115 + 5714TIP3 H272535 1.935 3.338 9.589 0.1268 1.1891 3.5375 + 5715TIP3 OH272536 3.764 4.741 15.295 -0.4009 -0.0211 0.2129 + 5715TIP3 H172537 3.835 4.686 15.330 1.1310 1.8496 0.2124 + 5715TIP3 H272538 3.738 4.697 15.214 0.9165 -0.6493 0.0980 + 5716TIP3 OH272539 5.796 4.523 10.092 -0.1719 -0.2350 -0.2465 + 5716TIP3 H172540 5.826 4.443 10.134 -0.9948 0.5641 2.0410 + 5716TIP3 H272541 5.876 4.568 10.065 0.4976 -0.2305 1.6294 + 5717TIP3 OH272542 5.398 6.573 12.024 -0.2125 0.7268 0.5663 + 5717TIP3 H172543 5.471 6.543 11.970 -2.2159 1.2569 -2.7364 + 5717TIP3 H272544 5.370 6.494 12.072 -0.0965 -0.5683 -1.3946 + 5718TIP3 OH272545 6.532 3.242 8.791 -0.3305 0.1423 -0.0895 + 5718TIP3 H172546 6.525 3.202 8.705 -2.1352 0.2823 -0.0564 + 5718TIP3 H272547 6.571 3.175 8.846 1.2325 0.1969 -1.0825 + 5719TIP3 OH272548 9.268 5.237 14.009 -0.0936 -0.1595 0.3031 + 5719TIP3 H172549 9.353 5.195 14.021 -0.9671 -1.6029 1.7188 + 5719TIP3 H272550 9.252 5.231 13.915 1.0391 -0.4858 0.1078 + 5720TIP3 OH272551 3.140 10.878 12.572 -0.3497 -0.1383 -0.4088 + 5720TIP3 H172552 3.051 10.885 12.604 -0.1747 -1.3219 0.3837 + 5720TIP3 H272553 3.156 10.784 12.563 1.1698 -0.0120 0.5345 + 5721TIP3 OH272554 7.732 2.904 9.710 -0.2628 0.2783 -0.1325 + 5721TIP3 H172555 7.760 2.895 9.801 0.6455 1.5113 -0.2603 + 5721TIP3 H272556 7.807 2.871 9.659 0.2478 1.8665 -0.4502 + 5722TIP3 OH272557 1.193 4.218 14.665 -0.2525 0.4884 0.2175 + 5722TIP3 H172558 1.163 4.253 14.750 -0.2806 -2.0467 1.3427 + 5722TIP3 H272559 1.168 4.126 14.667 -0.2938 0.3604 -2.6285 + 5723TIP3 OH272560 8.940 9.785 15.951 0.1404 -0.1093 0.1944 + 5723TIP3 H172561 8.935 9.786 16.047 -1.3358 1.1376 0.1337 + 5723TIP3 H272562 9.018 9.836 15.930 0.9644 -1.1084 0.7235 + 5724TIP3 OH272563 8.022 4.302 8.581 0.4586 0.1688 -0.3741 + 5724TIP3 H172564 8.029 4.389 8.543 0.5046 0.1266 -0.4609 + 5724TIP3 H272565 8.047 4.314 8.673 -1.9131 0.7131 0.2665 + 5725TIP3 OH272566 7.288 0.299 10.961 -0.3562 0.0104 -0.6794 + 5725TIP3 H172567 7.349 0.340 11.022 -0.8383 1.0141 -0.8401 + 5725TIP3 H272568 7.279 0.209 10.992 -1.1346 0.6718 1.1914 + 5726TIP3 OH272569 0.970 5.823 11.484 -0.6633 -0.0377 -0.2628 + 5726TIP3 H172570 0.922 5.778 11.554 0.9304 -1.6915 -0.1675 + 5726TIP3 H272571 0.906 5.831 11.413 -1.2899 -1.6924 0.0526 + 5727TIP3 OH272572 9.203 3.077 15.159 0.3994 0.8863 -0.3084 + 5727TIP3 H172573 9.245 3.085 15.244 0.0738 -0.0632 -0.0399 + 5727TIP3 H272574 9.276 3.069 15.097 0.6526 -0.3455 0.1101 + 5728TIP3 OH272575 10.044 4.872 12.610 0.5146 0.2961 0.1939 + 5728TIP3 H172576 9.994 4.922 12.546 0.2200 0.0780 0.2497 + 5728TIP3 H272577 10.107 4.822 12.559 -1.0205 -1.4140 -0.1405 + 5729TIP3 OH272578 9.734 2.519 9.634 -0.0430 -0.4268 0.1903 + 5729TIP3 H172579 9.652 2.504 9.682 0.3907 0.0985 1.1315 + 5729TIP3 H272580 9.709 2.517 9.542 -0.8163 -1.9976 0.4083 + 5730TIP3 OH272581 11.616 8.818 7.820 -0.6006 -0.2040 0.0285 + 5730TIP3 H172582 11.691 8.833 7.763 0.4053 0.6533 1.5208 + 5730TIP3 H272583 11.555 8.889 7.800 -1.3531 -1.2491 -1.6286 + 5731TIP3 OH272584 4.857 8.211 16.294 -0.2270 0.6927 -0.7442 + 5731TIP3 H172585 4.788 8.237 16.356 0.4789 -0.0789 0.4080 + 5731TIP3 H272586 4.938 8.215 16.346 0.4575 0.5353 -1.7805 + 5732TIP3 OH272587 6.350 1.016 10.787 -0.2061 0.6644 -0.4758 + 5732TIP3 H172588 6.442 1.004 10.763 -0.6904 -0.3999 -1.9472 + 5732TIP3 H272589 6.325 0.933 10.829 -0.6493 0.7130 -0.6394 + 5733TIP3 OH272590 6.906 0.410 13.794 0.4330 -0.2880 -0.2838 + 5733TIP3 H172591 6.923 0.496 13.757 0.8902 0.1508 0.9012 + 5733TIP3 H272592 6.860 0.427 13.876 -1.7847 -1.2935 -1.2586 + 5734TIP3 OH272593 8.696 3.318 15.211 -0.1124 -0.5488 -0.1336 + 5734TIP3 H172594 8.660 3.358 15.290 2.7408 0.0931 0.9668 + 5734TIP3 H272595 8.626 3.327 15.146 -0.9181 3.1739 0.9867 + 5735TIP3 OH272596 8.843 6.413 14.301 -0.1918 0.1010 0.6372 + 5735TIP3 H172597 8.928 6.378 14.330 -0.0748 -1.9539 -1.7916 + 5735TIP3 H272598 8.863 6.500 14.268 1.3379 -0.8466 -1.1421 + 5736TIP3 OH272599 9.074 10.471 15.318 0.2807 -0.1525 -0.9766 + 5736TIP3 H172600 9.113 10.469 15.230 0.9972 -1.2061 -0.6615 + 5736TIP3 H272601 8.982 10.450 15.304 0.5547 -1.1184 -1.4164 + 5737TIP3 OH272602 10.390 0.198 7.937 -0.1719 -0.2444 -0.0080 + 5737TIP3 H172603 10.387 0.214 7.842 -0.7933 -1.5294 -0.2222 + 5737TIP3 H272604 10.468 0.245 7.966 -1.3663 2.3418 -0.7109 + 5738TIP3 OH272605 6.116 1.679 8.290 -0.0316 -0.5883 -0.6539 + 5738TIP3 H172606 6.122 1.608 8.355 1.2858 1.4690 1.6785 + 5738TIP3 H272607 6.046 1.735 8.322 -0.1190 -0.1056 -1.6622 + 5739TIP3 OH272608 9.776 7.130 8.776 0.1496 0.0111 -0.6836 + 5739TIP3 H172609 9.691 7.132 8.819 -0.5089 2.6322 -1.8797 + 5739TIP3 H272610 9.817 7.049 8.806 -2.5341 -1.0729 0.3251 + 5740TIP3 OH272611 2.052 10.347 14.157 0.0014 0.3462 -0.1044 + 5740TIP3 H172612 2.031 10.337 14.064 -0.3348 -1.1953 0.1215 + 5740TIP3 H272613 1.986 10.409 14.189 -0.4552 0.1736 -0.6853 + 5741TIP3 OH272614 8.450 -0.029 13.948 0.0939 0.4579 0.5105 + 5741TIP3 H172615 8.374 -0.020 13.891 0.4502 -0.2584 -0.1182 + 5741TIP3 H272616 8.495 0.055 13.941 0.6319 0.0893 -1.0552 + 5742TIP3 OH272617 9.201 4.016 14.880 -0.2948 0.3315 0.0135 + 5742TIP3 H172618 9.108 4.037 14.870 0.0178 1.3836 -1.0638 + 5742TIP3 H272619 9.217 3.947 14.816 0.0805 1.6628 -1.4023 + 5743TIP3 OH272620 9.207 4.580 9.371 -0.1838 -0.3376 -0.1460 + 5743TIP3 H172621 9.273 4.550 9.433 0.2966 -1.3499 -1.1075 + 5743TIP3 H272622 9.139 4.513 9.374 -0.8668 0.3523 0.3371 + 5744TIP3 OH272623 9.262 4.410 8.130 -0.5221 -0.4910 0.3889 + 5744TIP3 H172624 9.265 4.474 8.059 -0.7577 1.3937 1.9900 + 5744TIP3 H272625 9.211 4.452 8.199 -1.1313 -2.6422 1.3375 + 5745TIP3 OH272626 4.800 1.282 13.235 -0.1247 0.3645 -0.5069 + 5745TIP3 H172627 4.882 1.234 13.247 0.1737 1.4703 2.8708 + 5745TIP3 H272628 4.827 1.368 13.204 0.0766 0.7776 0.7460 + 5746TIP3 OH272629 5.503 4.831 10.015 0.1179 -0.0726 0.3425 + 5746TIP3 H172630 5.410 4.831 10.039 -0.0246 0.3378 -0.2054 + 5746TIP3 H272631 5.549 4.825 10.099 -0.4049 -0.5373 0.5973 + 5747TIP3 OH272632 0.260 9.859 8.622 -0.1411 0.5468 -0.0870 + 5747TIP3 H172633 0.263 9.945 8.665 0.2479 1.3794 -1.7070 + 5747TIP3 H272634 0.244 9.879 8.530 -1.1251 -1.1958 -0.3331 + 5748TIP3 OH272635 1.975 6.728 13.645 -0.1231 0.0051 0.0312 + 5748TIP3 H172636 2.035 6.655 13.656 -0.5813 -0.2771 0.8208 + 5748TIP3 H272637 1.906 6.695 13.588 0.7929 0.5433 -1.4203 + 5749TIP3 OH272638 11.002 11.585 11.834 -0.2068 0.0537 -0.3199 + 5749TIP3 H172639 11.082 11.596 11.784 -0.4959 0.2231 -0.7547 + 5749TIP3 H272640 11.028 11.533 11.910 -0.0875 -1.7767 -1.5438 + 5750TIP3 OH272641 0.247 3.933 14.406 0.2292 -0.2099 -0.2887 + 5750TIP3 H172642 0.332 3.919 14.446 0.2154 0.7993 0.1223 + 5750TIP3 H272643 0.202 3.849 14.415 0.6815 -0.3541 0.7176 + 5751TIP3 OH272644 1.290 0.737 12.737 0.2925 0.6773 -0.2513 + 5751TIP3 H172645 1.209 0.782 12.761 -1.0496 -1.6711 -0.0366 + 5751TIP3 H272646 1.328 0.710 12.820 -1.0705 -1.9931 -0.3824 + 5752TIP3 OH272647 10.006 6.637 14.398 -0.4854 -0.4698 0.4153 + 5752TIP3 H172648 10.031 6.547 14.418 1.6610 -0.2730 -0.9647 + 5752TIP3 H272649 10.079 6.690 14.431 -0.6569 0.5201 -0.6974 + 5753TIP3 OH272650 10.680 6.570 11.071 -0.5232 0.4753 -0.5446 + 5753TIP3 H172651 10.635 6.585 11.153 0.5513 -1.0254 0.3754 + 5753TIP3 H272652 10.695 6.658 11.035 -0.2393 1.2223 1.2844 + 5754TIP3 OH272653 6.277 8.274 11.424 0.0830 -0.4135 0.4437 + 5754TIP3 H172654 6.307 8.271 11.514 0.8021 2.1151 0.3431 + 5754TIP3 H272655 6.278 8.366 11.400 -0.5836 -0.9492 -2.0019 + 5755TIP3 OH272656 2.054 8.111 10.210 0.1721 -0.0992 -0.1249 + 5755TIP3 H172657 2.112 8.185 10.192 2.1147 -1.4963 0.0466 + 5755TIP3 H272658 2.063 8.096 10.305 -0.0931 -0.6440 -0.1804 + 5756TIP3 OH272659 0.734 11.387 12.523 0.0162 -0.2623 0.8467 + 5756TIP3 H172660 0.650 11.361 12.560 -0.0045 -0.1289 0.8949 + 5756TIP3 H272661 0.793 11.392 12.599 0.0590 -0.3262 0.8170 + 5757TIP3 OH272662 9.398 7.352 11.572 0.2342 -0.1958 -0.8281 + 5757TIP3 H172663 9.391 7.313 11.486 3.0308 -1.0307 -0.7808 + 5757TIP3 H272664 9.468 7.417 11.564 0.1367 0.1516 0.6652 + 5758TIP3 OH272665 6.426 1.278 7.624 0.4335 0.2997 -0.1110 + 5758TIP3 H172666 6.486 1.337 7.670 -1.1632 0.6212 1.6724 + 5758TIP3 H272667 6.478 1.200 7.608 1.3170 0.4827 1.5735 + 5759TIP3 OH272668 5.041 9.234 14.019 0.2185 0.5339 -0.1418 + 5759TIP3 H172669 4.962 9.259 13.972 -0.1970 1.1554 0.8684 + 5759TIP3 H272670 5.097 9.311 14.016 -0.3162 1.0165 1.4086 + 5760TIP3 OH272671 0.415 6.246 8.686 0.3051 -0.3154 0.2187 + 5760TIP3 H172672 0.419 6.179 8.618 -0.4933 -2.2034 1.9348 + 5760TIP3 H272673 0.502 6.243 8.728 0.0549 -0.7446 0.7113 + 5761TIP3 OH272674 4.702 2.681 14.509 -0.2397 0.4150 0.2917 + 5761TIP3 H172675 4.686 2.763 14.462 0.5395 0.8401 0.7627 + 5761TIP3 H272676 4.765 2.704 14.577 0.5392 -0.7363 -0.0294 + 5762TIP3 OH272677 11.558 9.735 13.979 -0.3039 -0.0306 -0.1026 + 5762TIP3 H172678 11.549 9.644 13.950 -1.3386 -0.3646 1.2001 + 5762TIP3 H272679 11.652 9.746 13.992 -0.2737 -1.3418 1.0006 + 5763TIP3 OH272680 9.953 6.040 13.001 0.5977 0.2669 -0.5413 + 5763TIP3 H172681 9.916 6.027 13.089 -2.2094 -0.8427 -1.7560 + 5763TIP3 H272682 10.016 5.969 12.991 0.0266 -0.3613 0.1599 + 5764TIP3 OH272683 10.458 4.634 11.444 -0.5157 -0.3620 0.3303 + 5764TIP3 H172684 10.445 4.652 11.537 -2.1365 -0.9685 0.2622 + 5764TIP3 H272685 10.444 4.719 11.401 -0.5157 -0.2342 0.5793 + 5765TIP3 OH272686 5.160 7.809 16.361 0.1989 0.4784 0.1396 + 5765TIP3 H172687 5.193 7.727 16.397 1.2255 1.0557 0.5831 + 5765TIP3 H272688 5.107 7.784 16.286 -1.5512 -0.7425 1.6901 + 5766TIP3 OH272689 3.046 6.592 8.269 0.0006 -0.3475 0.6540 + 5766TIP3 H172690 3.060 6.574 8.176 -0.6147 -0.0078 0.4941 + 5766TIP3 H272691 3.020 6.509 8.307 0.1003 -0.4511 0.4961 + 5767TIP3 OH272692 7.295 2.117 8.010 -0.5159 -0.6637 0.4757 + 5767TIP3 H172693 7.219 2.174 8.023 -0.7319 -0.6486 -0.7202 + 5767TIP3 H272694 7.353 2.167 7.953 -1.6169 -2.3294 -2.3526 + 5768TIP3 OH272695 3.680 9.043 9.318 -0.3157 -0.0140 0.4842 + 5768TIP3 H172696 3.690 8.972 9.254 1.3902 -0.3337 1.0694 + 5768TIP3 H272697 3.724 9.011 9.396 0.4105 1.6471 0.7903 + 5769TIP3 OH272698 1.847 1.489 9.015 -0.0859 0.1467 0.8484 + 5769TIP3 H172699 1.822 1.402 8.985 0.1260 0.0356 0.9923 + 5769TIP3 H272700 1.917 1.516 8.956 -2.4501 1.6952 -1.4910 + 5770TIP3 OH272701 8.169 11.126 11.413 0.1999 0.1467 0.5798 + 5770TIP3 H172702 8.115 11.048 11.406 1.3807 -0.5513 -1.8166 + 5770TIP3 H272703 8.173 11.144 11.507 -0.6234 -2.2789 1.1553 + 5771TIP3 OH272704 8.779 2.971 11.669 -0.2260 0.1881 -0.6717 + 5771TIP3 H172705 8.758 2.895 11.724 1.2870 -1.0900 -1.7818 + 5771TIP3 H272706 8.852 2.942 11.614 -0.1068 2.2114 -1.6788 + 5772TIP3 OH272707 11.508 6.697 15.122 0.0277 -0.3855 0.5615 + 5772TIP3 H172708 11.518 6.675 15.214 -1.8738 1.4812 1.3072 + 5772TIP3 H272709 11.447 6.771 15.122 -0.4120 -0.6418 -2.2274 + 5773TIP3 OH272710 8.999 5.659 13.935 -0.1438 0.1345 -0.5226 + 5773TIP3 H172711 9.035 5.620 14.014 0.0827 0.6183 -0.3835 + 5773TIP3 H272712 8.904 5.650 13.945 -0.0795 -1.0932 -0.8651 + 5774TIP3 OH272713 1.850 10.996 10.498 -0.6365 -0.3343 -0.2871 + 5774TIP3 H172714 1.908 10.955 10.562 -1.4214 -0.6866 0.2290 + 5774TIP3 H272715 1.906 11.016 10.423 0.0499 -1.0694 0.0135 + 5775TIP3 OH272716 10.541 11.449 8.696 -0.6324 -0.0085 0.7838 + 5775TIP3 H172717 10.603 11.497 8.751 0.8711 0.1305 -0.9110 + 5775TIP3 H272718 10.578 11.361 8.689 -1.3139 -0.3019 0.7700 + 5776TIP3 OH272719 9.881 9.471 13.715 0.8917 0.0287 1.0083 + 5776TIP3 H172720 9.833 9.544 13.677 0.6740 -0.5430 0.1560 + 5776TIP3 H272721 9.958 9.462 13.659 1.7068 0.5597 2.0084 + 5777TIP3 OH272722 8.324 8.784 9.149 -0.2278 -0.5420 0.0597 + 5777TIP3 H172723 8.366 8.730 9.082 0.1797 -1.3765 0.9596 + 5777TIP3 H272724 8.331 8.874 9.115 -0.4632 -0.9793 -1.2251 + 5778TIP3 OH272725 10.873 2.914 8.864 0.3568 0.0425 -0.9816 + 5778TIP3 H172726 10.880 2.928 8.770 0.4210 -0.6310 -1.0867 + 5778TIP3 H272727 10.932 2.978 8.903 2.3599 -1.3740 -1.5282 + 5779TIP3 OH272728 3.098 3.158 13.217 0.2952 0.1280 -0.1328 + 5779TIP3 H172729 3.033 3.117 13.160 0.5360 -1.2555 0.5464 + 5779TIP3 H272730 3.116 3.092 13.284 1.4777 0.9641 0.4025 + 5780TIP3 OH272731 7.732 8.966 15.594 0.2083 0.4329 0.4786 + 5780TIP3 H172732 7.681 8.885 15.601 0.3690 0.4350 1.8784 + 5780TIP3 H272733 7.693 9.025 15.658 0.7776 1.1002 0.2294 + 5781TIP3 OH272734 11.549 10.965 10.454 0.1328 0.0729 0.0220 + 5781TIP3 H172735 11.484 10.921 10.509 -0.4481 1.1474 0.2127 + 5781TIP3 H272736 11.610 11.004 10.516 1.1675 -1.1807 -0.1588 + 5782TIP3 OH272737 11.590 1.310 14.991 0.0480 0.7152 0.0107 + 5782TIP3 H172738 11.665 1.254 14.972 -1.0817 -0.4487 -1.2021 + 5782TIP3 H272739 11.518 1.272 14.942 -0.9371 2.8523 -0.3293 + 5783TIP3 OH272740 5.400 9.586 12.509 -0.3427 -0.5076 0.0000 + 5783TIP3 H172741 5.465 9.609 12.443 -1.5988 1.1272 -0.7593 + 5783TIP3 H272742 5.325 9.644 12.489 -1.0793 -0.5666 2.3317 + 5784TIP3 OH272743 11.239 7.409 10.727 0.2480 0.2638 -1.1535 + 5784TIP3 H172744 11.251 7.455 10.810 1.1984 -3.0937 0.7296 + 5784TIP3 H272745 11.205 7.477 10.667 0.6511 3.1062 1.5716 + 5785TIP3 OH272746 9.902 4.426 14.647 -0.2206 -0.5816 -0.0350 + 5785TIP3 H172747 9.939 4.471 14.571 -1.4149 -0.2646 -0.4364 + 5785TIP3 H272748 9.809 4.416 14.627 -0.3182 -1.6311 0.8312 + 5786TIP3 OH272749 10.613 -0.001 8.495 -0.2815 -0.4870 -0.5664 + 5786TIP3 H172750 10.661 -0.063 8.551 0.6216 0.1209 -0.6351 + 5786TIP3 H272751 10.679 0.065 8.471 -1.5839 1.4274 0.8415 + 5787TIP3 OH272752 2.266 1.069 15.526 -0.0983 -0.9587 -0.1036 + 5787TIP3 H172753 2.325 0.997 15.505 2.1861 1.4224 -2.6800 + 5787TIP3 H272754 2.255 1.115 15.443 -2.7208 0.8179 1.1059 + 5788TIP3 OH272755 8.065 0.016 11.472 0.4468 0.2414 -0.3178 + 5788TIP3 H172756 8.124 0.086 11.501 -1.1795 0.5444 2.6385 + 5788TIP3 H272757 7.983 0.060 11.451 0.9205 -0.2541 -3.8010 + 5789TIP3 OH272758 5.569 10.098 11.277 0.4860 0.2225 -0.0469 + 5789TIP3 H172759 5.566 10.192 11.295 -1.3280 -0.1117 1.8373 + 5789TIP3 H272760 5.479 10.075 11.254 0.7379 -1.1649 0.2471 + 5790TIP3 OH272761 8.687 9.975 16.055 0.0594 0.0013 0.0681 + 5790TIP3 H172762 8.696 9.880 16.054 -1.2216 -0.1212 -0.3119 + 5790TIP3 H272763 8.599 9.992 16.022 0.9946 1.4184 -1.8897 + 5791TIP3 OH272764 5.342 6.031 9.568 0.0150 -0.2085 -0.1111 + 5791TIP3 H172765 5.284 6.102 9.594 -0.5692 -1.3082 1.7092 + 5791TIP3 H272766 5.382 6.000 9.649 -0.4958 -2.6175 -0.6947 + 5792TIP3 OH272767 3.199 7.951 11.317 -0.3097 -0.0420 0.7102 + 5792TIP3 H172768 3.156 7.866 11.324 1.5867 -1.0668 0.5127 + 5792TIP3 H272769 3.217 7.976 11.407 -1.3146 0.4260 0.7982 + 5793TIP3 OH272770 0.638 10.891 15.182 0.7698 0.1601 -0.4690 + 5793TIP3 H172771 0.570 10.824 15.189 1.3989 -0.5598 -1.1237 + 5793TIP3 H272772 0.603 10.965 15.232 -0.2962 -0.3550 -0.4122 + 5794TIP3 OH272773 4.381 3.591 12.233 -0.7404 0.1330 -0.0176 + 5794TIP3 H172774 4.456 3.634 12.274 -1.6803 1.4980 0.3239 + 5794TIP3 H272775 4.318 3.579 12.304 -1.0250 -0.6006 -0.3841 + 5795TIP3 OH272776 0.827 7.471 7.794 0.4800 -0.5025 0.7586 + 5795TIP3 H172777 0.812 7.455 7.701 0.0800 1.9875 0.3203 + 5795TIP3 H272778 0.889 7.403 7.821 -0.1541 -1.8754 -1.0559 + 5796TIP3 OH272779 7.417 9.084 11.480 -0.6466 -0.3303 -0.3469 + 5796TIP3 H172780 7.471 9.080 11.400 0.4916 -1.7404 0.4256 + 5796TIP3 H272781 7.329 9.105 11.449 -0.1246 -0.3234 -1.9155 + 5797TIP3 OH272782 2.290 1.509 8.097 -0.1296 -0.0605 -0.6993 + 5797TIP3 H172783 2.365 1.452 8.114 1.5241 2.0621 -0.4343 + 5797TIP3 H272784 2.273 1.498 8.003 -0.5865 -1.7738 -0.4525 + 5798TIP3 OH272785 10.953 6.607 9.262 -0.0288 0.0424 0.0874 + 5798TIP3 H172786 10.885 6.588 9.198 1.1953 -0.9707 -0.9699 + 5798TIP3 H272787 10.926 6.689 9.303 -1.0580 0.4895 -1.4266 + 5799TIP3 OH272788 2.832 11.552 14.534 -0.0094 0.0415 0.4447 + 5799TIP3 H172789 2.760 11.583 14.480 0.0087 1.0950 0.9978 + 5799TIP3 H272790 2.852 11.625 14.593 1.6617 -0.1401 0.1594 + 5800TIP3 OH272791 10.074 9.259 14.039 -0.3231 0.2409 -0.2632 + 5800TIP3 H172792 9.990 9.303 14.033 -0.2331 0.6589 1.2243 + 5800TIP3 H272793 10.101 9.246 13.948 -2.4563 -0.8515 -0.8018 + 5801TIP3 OH272794 0.934 9.211 15.304 0.4335 -0.0673 0.3520 + 5801TIP3 H172795 0.976 9.164 15.232 0.2134 -1.0652 0.8691 + 5801TIP3 H272796 0.960 9.163 15.382 -1.1838 -0.3593 0.7437 + 5802TIP3 OH272797 1.694 1.741 11.204 -0.3809 -0.0526 -0.4597 + 5802TIP3 H172798 1.719 1.773 11.291 0.1408 0.2606 -0.7135 + 5802TIP3 H272799 1.644 1.662 11.220 -0.5787 0.1908 0.1418 + 5803TIP3 OH272800 3.532 0.424 10.372 -0.1017 0.4390 -0.2901 + 5803TIP3 H172801 3.553 0.408 10.464 0.9898 0.0799 -0.5927 + 5803TIP3 H272802 3.517 0.519 10.368 -1.5859 0.2711 0.5171 + 5804TIP3 OH272803 6.442 1.548 16.378 -0.9578 0.2625 -0.2201 + 5804TIP3 H172804 6.461 1.484 16.309 1.4680 -0.1441 0.7293 + 5804TIP3 H272805 6.368 1.512 16.425 -0.0611 -1.5548 -0.1301 + 5805TIP3 OH272806 1.236 6.564 7.686 0.2161 0.3521 0.0410 + 5805TIP3 H172807 1.155 6.522 7.658 1.0181 -0.5439 -1.0206 + 5805TIP3 H272808 1.292 6.563 7.609 2.5552 -2.2421 1.6051 + 5806TIP3 OH272809 7.186 9.343 8.110 -1.1685 0.0875 0.3009 + 5806TIP3 H172810 7.242 9.301 8.045 -1.2308 0.3058 0.1088 + 5806TIP3 H272811 7.121 9.392 8.059 -0.3441 1.4429 0.5145 + 5807TIP3 OH272812 9.904 8.329 13.127 -0.3958 -0.2306 -0.3257 + 5807TIP3 H172813 9.909 8.299 13.218 1.7904 -1.2187 -0.7135 + 5807TIP3 H272814 9.942 8.417 13.128 -1.3319 0.1835 -0.1431 + 5808TIP3 OH272815 7.213 5.516 9.098 0.3112 0.6199 0.6679 + 5808TIP3 H172816 7.277 5.503 9.028 0.5086 0.2744 0.9162 + 5808TIP3 H272817 7.210 5.611 9.109 -0.3730 0.7486 -0.4184 + 5809TIP3 OH272818 5.421 9.944 8.107 -0.2890 -0.3081 -0.4462 + 5809TIP3 H172819 5.386 10.000 8.038 -0.2658 -0.1520 -0.3325 + 5809TIP3 H272820 5.491 9.895 8.065 -0.4222 -0.3756 -0.5890 + 5810TIP3 OH272821 10.902 11.353 9.092 -0.3288 0.3083 0.0011 + 5810TIP3 H172822 10.981 11.319 9.134 0.9677 0.2837 -2.3197 + 5810TIP3 H272823 10.857 11.401 9.162 1.2614 -0.4420 1.6142 + 5811TIP3 OH272824 10.640 6.676 12.242 -0.3012 0.0928 -0.3004 + 5811TIP3 H172825 10.621 6.613 12.312 1.4992 0.1349 0.2900 + 5811TIP3 H272826 10.617 6.630 12.161 -2.6731 0.1358 0.2666 + 5812TIP3 OH272827 3.432 1.340 13.201 -0.2065 0.0243 -0.0857 + 5812TIP3 H172828 3.472 1.261 13.238 0.0975 0.5189 0.6829 + 5812TIP3 H272829 3.505 1.401 13.190 -0.6665 0.8162 0.9977 + 5813TIP3 OH272830 10.899 10.797 9.462 -0.0073 -0.1795 0.0552 + 5813TIP3 H172831 10.894 10.720 9.519 -0.5359 0.2710 0.6377 + 5813TIP3 H272832 10.836 10.781 9.393 -1.0507 0.2787 0.8796 + 5814TIP3 OH272833 10.213 1.853 10.846 -0.0499 -0.0116 0.2778 + 5814TIP3 H172834 10.270 1.786 10.808 -0.6121 -0.0164 -0.5832 + 5814TIP3 H272835 10.155 1.804 10.904 -2.3448 -0.7886 -2.4395 + 5815TIP3 OH272836 1.113 6.501 12.258 0.6478 0.1350 0.0108 + 5815TIP3 H172837 1.060 6.580 12.264 1.2916 0.4934 1.8029 + 5815TIP3 H272838 1.056 6.432 12.293 0.5485 0.0673 -0.2857 + 5816TIP3 OH272839 5.984 4.991 14.704 -0.8151 0.6012 0.7255 + 5816TIP3 H172840 5.938 5.011 14.623 -0.7605 -1.0691 0.2496 + 5816TIP3 H272841 6.069 4.958 14.676 -0.4911 0.7594 1.4945 + 5817TIP3 OH272842 6.160 2.329 10.639 -0.0333 -0.1596 -0.3116 + 5817TIP3 H172843 6.224 2.290 10.699 3.1265 0.9898 -2.6314 + 5817TIP3 H272844 6.123 2.255 10.591 0.2213 -0.8119 0.4872 + 5818TIP3 OH272845 4.561 6.763 11.018 0.6230 -0.0563 0.2427 + 5818TIP3 H172846 4.632 6.791 11.076 1.0886 2.3134 -1.3337 + 5818TIP3 H272847 4.591 6.678 10.984 0.8952 -0.9040 2.4445 + 5819TIP3 OH272848 11.238 2.143 10.617 -0.6450 0.5907 0.1270 + 5819TIP3 H172849 11.283 2.191 10.687 -0.0006 -0.6407 0.6007 + 5819TIP3 H272850 11.148 2.177 10.619 -0.5826 0.7475 1.4098 + 5820TIP3 OH272851 10.861 9.624 9.994 0.2992 0.0319 0.0291 + 5820TIP3 H172852 10.782 9.676 10.008 -0.0724 -0.7217 0.7708 + 5820TIP3 H272853 10.862 9.561 10.066 1.4967 -0.0688 -0.0610 + 5821TIP3 OH272854 10.727 8.082 11.793 -0.2184 0.5344 0.6164 + 5821TIP3 H172855 10.821 8.079 11.777 -0.2311 0.4110 0.5600 + 5821TIP3 H272856 10.712 8.015 11.859 -0.8181 -2.3430 -2.2274 + 5822TIP3 OH272857 4.626 4.477 12.544 0.2632 -0.2280 0.5713 + 5822TIP3 H172858 4.668 4.476 12.458 -0.9458 0.3386 -0.0488 + 5822TIP3 H272859 4.545 4.426 12.532 -0.6741 1.1099 0.9412 + 5823TIP3 OH272860 8.644 0.295 15.243 -0.4812 -0.5689 0.2304 + 5823TIP3 H172861 8.723 0.241 15.236 0.1033 0.2811 0.1589 + 5823TIP3 H272862 8.622 0.315 15.152 -0.7933 -0.8144 0.2504 + 5824TIP3 OH272863 3.218 8.086 13.474 -0.3923 -0.2759 -0.6324 + 5824TIP3 H172864 3.254 8.053 13.391 0.6636 0.2632 -0.4135 + 5824TIP3 H272865 3.294 8.090 13.533 -1.3184 -1.6926 0.7268 + 5825TIP3 OH272866 10.343 1.097 14.182 0.0316 0.2062 -0.4831 + 5825TIP3 H172867 10.297 1.109 14.099 -0.7305 -0.3424 -0.1480 + 5825TIP3 H272868 10.309 1.015 14.217 0.6789 0.1983 0.1615 + 5826TIP3 OH272869 1.781 6.881 8.627 0.0515 -0.2424 0.0706 + 5826TIP3 H172870 1.753 6.827 8.553 -0.0579 -0.0538 -0.0260 + 5826TIP3 H272871 1.872 6.855 8.643 0.0773 -0.2784 -0.1342 + 5827TIP3 OH272872 6.825 2.915 9.077 0.2853 -0.1042 -0.2752 + 5827TIP3 H172873 6.812 2.951 9.164 -0.3511 2.0865 -1.1953 + 5827TIP3 H272874 6.914 2.943 9.052 0.2074 -0.1219 -0.5822 + 5828TIP3 OH272875 11.262 4.099 14.529 0.2391 0.0078 -0.6398 + 5828TIP3 H172876 11.218 4.091 14.613 -2.5679 -2.1590 -2.1447 + 5828TIP3 H272877 11.354 4.078 14.548 -0.1454 0.3076 1.9302 + 5829TIP3 OH272878 0.672 4.450 14.271 -0.8727 -0.4868 0.2612 + 5829TIP3 H172879 0.640 4.540 14.277 0.1657 0.0741 -1.8061 + 5829TIP3 H272880 0.750 4.449 14.327 1.0267 0.8908 -2.1906 + 5830TIP3 OH272881 0.570 3.164 8.761 0.7963 -0.1569 -0.3383 + 5830TIP3 H172882 0.630 3.094 8.783 0.0013 -0.6529 0.3185 + 5830TIP3 H272883 0.500 3.158 8.826 0.5553 1.0531 -0.4473 + 5831TIP3 OH272884 8.382 4.328 9.487 0.1906 0.2077 0.7050 + 5831TIP3 H172885 8.409 4.269 9.417 0.1504 0.4165 0.5089 + 5831TIP3 H272886 8.464 4.361 9.524 0.2150 -0.2184 1.0273 + 5832TIP3 OH272887 3.738 7.988 9.128 0.2379 0.6678 -0.5806 + 5832TIP3 H172888 3.744 7.962 9.036 2.9975 -2.7968 0.3771 + 5832TIP3 H272889 3.823 8.026 9.148 0.2318 -0.0108 0.8728 + 5833TIP3 OH272890 7.975 5.908 8.259 0.2138 0.2304 -0.5138 + 5833TIP3 H172891 7.958 5.888 8.166 -0.5522 0.6422 -0.4761 + 5833TIP3 H272892 8.043 5.975 8.257 -1.3949 1.9549 -0.9192 + 5834TIP3 OH272893 8.377 11.042 14.406 0.2527 0.1874 -0.2988 + 5834TIP3 H172894 8.463 11.085 14.403 0.2911 0.3214 1.5820 + 5834TIP3 H272895 8.320 11.100 14.355 1.1755 0.3116 -1.2307 + 5835TIP3 OH272896 7.006 5.308 8.059 0.3812 -0.4299 0.4535 + 5835TIP3 H172897 6.941 5.244 8.031 -1.5176 1.7606 -0.4914 + 5835TIP3 H272898 7.064 5.317 7.983 0.8699 -1.2410 0.7188 + 5836TIP3 OH272899 8.360 10.719 14.710 0.7778 0.3998 0.4608 + 5836TIP3 H172900 8.297 10.698 14.779 1.0038 -1.0386 0.2570 + 5836TIP3 H272901 8.402 10.800 14.740 0.7328 -0.0772 1.9139 + 5837TIP3 OH272902 3.698 3.021 10.358 -0.5529 0.2074 0.1749 + 5837TIP3 H172903 3.753 3.083 10.406 -1.3052 0.2844 0.9796 + 5837TIP3 H272904 3.670 3.069 10.280 -0.0166 0.3882 0.0884 + 5838TIP3 OH272905 8.055 2.151 8.335 0.0624 0.2838 0.0050 + 5838TIP3 H172906 8.036 2.129 8.426 0.0765 1.8087 0.3929 + 5838TIP3 H272907 8.022 2.076 8.285 1.1155 -1.1212 1.3287 + 5839TIP3 OH272908 9.079 2.753 10.064 -0.4253 -0.2676 -0.3027 + 5839TIP3 H172909 9.038 2.751 9.978 2.2162 1.1907 -1.7459 + 5839TIP3 H272910 9.067 2.843 10.095 0.5517 -0.1503 -0.2152 + 5840TIP3 OH272911 2.856 2.571 8.675 -0.2049 -0.4312 0.0670 + 5840TIP3 H172912 2.828 2.525 8.754 0.6776 -0.8572 0.1430 + 5840TIP3 H272913 2.802 2.651 8.673 -0.6862 -0.7324 0.7405 + 5841TIP3 OH272914 1.429 10.996 11.140 -0.5346 0.0911 0.1027 + 5841TIP3 H172915 1.366 10.926 11.123 -0.7763 0.2886 0.1946 + 5841TIP3 H272916 1.378 11.076 11.136 0.1290 0.4771 -2.2853 + 5842TIP3 OH272917 9.340 7.009 12.985 -0.8917 0.0116 -0.5142 + 5842TIP3 H172918 9.247 6.993 12.969 -0.9501 -2.1658 1.3739 + 5842TIP3 H272919 9.385 6.939 12.937 -0.5268 -0.9659 1.1283 + 5843TIP3 OH272920 6.495 11.229 13.809 0.6916 -0.0690 -0.4952 + 5843TIP3 H172921 6.491 11.192 13.721 1.1667 2.0453 -1.4574 + 5843TIP3 H272922 6.508 11.153 13.866 -1.3400 -1.6855 -2.0304 + 5844TIP3 OH272923 2.596 -0.007 14.761 -0.0799 -0.0926 0.3958 + 5844TIP3 H172924 2.569 0.039 14.841 0.4040 0.8270 0.0350 + 5844TIP3 H272925 2.680 0.031 14.738 1.0804 -2.1725 0.8880 + 5845TIP3 OH272926 11.574 5.889 8.691 0.2986 0.5904 0.3184 + 5845TIP3 H172927 11.665 5.875 8.664 -0.3450 -1.3248 -1.0858 + 5845TIP3 H272928 11.543 5.802 8.717 -0.6845 1.4989 2.3817 + 5846TIP3 OH272929 11.243 4.480 8.215 -0.2191 0.3405 -0.2740 + 5846TIP3 H172930 11.276 4.433 8.138 1.9478 0.0076 0.7784 + 5846TIP3 H272931 11.259 4.572 8.196 1.3731 0.1925 0.1754 + 5847TIP3 OH272932 7.878 10.030 13.023 0.4805 -0.0528 -0.1944 + 5847TIP3 H172933 7.834 10.049 12.940 0.1229 1.7833 0.3715 + 5847TIP3 H272934 7.881 9.934 13.027 -0.5506 -0.1916 -1.7577 + 5848TIP3 OH272935 10.688 7.698 13.125 -0.2879 -0.9337 0.1927 + 5848TIP3 H172936 10.758 7.720 13.064 -0.9325 -0.8741 -0.5300 + 5848TIP3 H272937 10.609 7.693 13.072 -1.1512 0.6117 1.2264 + 5849TIP3 OH272938 9.865 7.250 7.405 0.2128 -0.3080 0.0062 + 5849TIP3 H172939 9.812 7.297 7.341 -0.1859 -0.3673 0.2921 + 5849TIP3 H272940 9.916 7.187 7.353 -1.5885 -1.7812 -0.0592 + 5850TIP3 OH272941 6.865 9.211 13.162 0.2358 0.4961 -0.2833 + 5850TIP3 H172942 6.837 9.140 13.105 -0.2109 1.2689 -1.0431 + 5850TIP3 H272943 6.901 9.167 13.239 -0.7229 -0.5429 -0.4069 + 5851TIP3 OH272944 7.003 9.263 11.046 0.0795 -0.3668 -0.5976 + 5851TIP3 H172945 7.080 9.314 11.021 -1.5526 1.8593 -1.3383 + 5851TIP3 H272946 7.011 9.251 11.141 0.6747 0.9929 -0.4639 + 5852TIP3 OH272947 2.407 8.154 11.896 -0.1900 0.3595 0.1025 + 5852TIP3 H172948 2.390 8.229 11.839 1.2327 1.6779 1.3518 + 5852TIP3 H272949 2.493 8.121 11.867 -0.4642 -0.3267 0.0551 + 5853TIP3 OH272950 0.106 8.751 14.519 -0.2459 -0.1264 0.7292 + 5853TIP3 H172951 0.034 8.734 14.580 -0.6705 0.9015 0.5305 + 5853TIP3 H272952 0.076 8.826 14.467 -0.3913 -1.6278 -1.5204 + 5854TIP3 OH272953 7.299 9.079 12.655 -0.1408 0.2789 0.2841 + 5854TIP3 H172954 7.292 9.003 12.597 -0.7657 1.8676 -1.8425 + 5854TIP3 H272955 7.214 9.085 12.698 -0.0007 -0.3544 0.6601 + 5855TIP3 OH272956 4.177 5.457 14.838 -0.1480 0.5812 0.0294 + 5855TIP3 H172957 4.096 5.495 14.870 0.7843 1.7495 1.1310 + 5855TIP3 H272958 4.242 5.478 14.906 1.0800 -0.3034 -0.8139 + 5856TIP3 OH272959 6.398 0.843 10.515 -0.2725 0.4507 0.6022 + 5856TIP3 H172960 6.320 0.898 10.506 0.2039 1.0918 0.3403 + 5856TIP3 H272961 6.388 0.776 10.447 -0.8591 0.1995 0.9279 + 5857TIP3 OH272962 1.508 5.499 11.144 0.5726 -0.2012 -0.0429 + 5857TIP3 H172963 1.514 5.594 11.157 1.0164 -0.0140 -1.4788 + 5857TIP3 H272964 1.544 5.484 11.057 -1.1953 -1.4929 -0.5956 + 5858TIP3 OH272965 9.173 8.512 11.666 0.6306 -0.3079 -0.0240 + 5858TIP3 H172966 9.157 8.516 11.571 0.5288 0.1368 0.0098 + 5858TIP3 H272967 9.256 8.558 11.678 0.6014 -0.2930 0.1131 + 5859TIP3 OH272968 8.940 4.771 13.310 -0.8181 0.3099 0.2475 + 5859TIP3 H172969 9.026 4.789 13.271 -0.7483 -0.7509 -0.1220 + 5859TIP3 H272970 8.883 4.840 13.275 -0.0961 1.1167 0.6145 + 5860TIP3 OH272971 2.868 7.075 13.906 0.2929 -0.2087 0.1087 + 5860TIP3 H172972 2.915 7.139 13.852 -2.0991 1.6002 -0.0021 + 5860TIP3 H272973 2.823 7.019 13.843 1.6858 -1.5410 0.2280 + 5861TIP3 OH272974 10.925 7.749 8.762 0.6585 -0.1238 0.4508 + 5861TIP3 H172975 10.967 7.835 8.769 0.2735 0.0868 0.2089 + 5861TIP3 H272976 10.883 7.736 8.847 0.2999 0.1495 0.3165 + 5862TIP3 OH272977 0.601 1.391 14.590 -0.2079 0.1389 0.4386 + 5862TIP3 H172978 0.650 1.399 14.672 -0.0313 0.8840 0.2630 + 5862TIP3 H272979 0.570 1.479 14.571 1.1504 0.3336 -1.1493 + 5863TIP3 OH272980 7.190 2.770 14.713 -0.7106 -0.8972 -0.1811 + 5863TIP3 H172981 7.102 2.797 14.741 -0.7922 -2.0927 0.8611 + 5863TIP3 H272982 7.213 2.830 14.642 -0.5016 2.3952 2.4242 + 5864TIP3 OH272983 9.976 9.514 13.280 -0.0017 -0.5217 0.1071 + 5864TIP3 H172984 9.991 9.507 13.375 2.4190 1.0160 -0.0594 + 5864TIP3 H272985 10.064 9.514 13.243 -0.6917 2.1982 -1.8499 + 5865TIP3 OH272986 6.086 9.961 8.301 0.0485 0.1582 -0.1887 + 5865TIP3 H172987 6.159 9.968 8.363 0.1171 0.9437 -0.3437 + 5865TIP3 H272988 6.009 9.953 8.357 0.3035 -1.4639 -0.0271 + 5866TIP3 OH272989 0.172 4.546 8.211 0.3056 0.2360 0.5221 + 5866TIP3 H172990 0.150 4.568 8.121 0.1389 1.3017 0.8070 + 5866TIP3 H272991 0.097 4.496 8.243 -0.1543 0.8427 0.4125 + 5867TIP3 OH272992 0.602 5.083 12.940 -0.5382 0.0639 -0.0393 + 5867TIP3 H172993 0.657 5.117 13.011 -3.7429 0.5242 2.4413 + 5867TIP3 H272994 0.577 5.161 12.891 -1.2299 0.2408 0.5807 + 5868TIP3 OH272995 9.394 7.413 13.432 0.2480 -0.7918 0.5959 + 5868TIP3 H172996 9.313 7.452 13.466 0.3465 1.9580 -1.9998 + 5868TIP3 H272997 9.463 7.472 13.461 0.9527 -1.3769 0.1353 + 5869TIP3 OH272998 11.181 4.348 9.539 0.0974 0.4262 -0.6240 + 5869TIP3 H172999 11.154 4.345 9.447 0.5255 -0.1837 -0.7334 + 5869TIP3 H273000 11.100 4.334 9.588 0.0625 -0.5189 -0.9349 + 5870TIP3 OH273001 3.277 0.199 15.386 0.3560 -0.2698 -0.4710 + 5870TIP3 H173002 3.284 0.138 15.460 0.9830 0.4499 0.0931 + 5870TIP3 H273003 3.191 0.183 15.349 0.5659 -1.6017 -0.4338 + 5871TIP3 OH273004 7.560 10.927 14.081 -0.3389 0.0572 -0.3493 + 5871TIP3 H173005 7.650 10.954 14.065 -0.0631 -0.2584 0.6071 + 5871TIP3 H273006 7.511 10.958 14.004 0.6361 -0.0599 -1.0255 + 5872TIP3 OH273007 1.771 1.758 12.470 -0.9217 0.1091 0.7159 + 5872TIP3 H173008 1.737 1.739 12.383 -1.0709 -1.2565 1.0623 + 5872TIP3 H273009 1.721 1.702 12.529 1.3274 -1.4106 1.3127 + 5873TIP3 OH273010 4.801 5.661 8.494 0.5546 0.0105 0.1444 + 5873TIP3 H173011 4.844 5.602 8.556 -0.5661 0.7114 1.6590 + 5873TIP3 H273012 4.857 5.739 8.494 1.6121 -0.7188 -1.2596 + 5874TIP3 OH273013 9.455 2.541 8.635 0.0708 -0.1976 0.3793 + 5874TIP3 H173014 9.446 2.493 8.552 -0.6937 0.2644 0.1721 + 5874TIP3 H273015 9.372 2.527 8.680 -0.2636 1.0717 0.2177 + 5875TIP3 OH273016 2.842 4.992 11.931 0.3925 0.2706 -0.1432 + 5875TIP3 H173017 2.783 4.917 11.928 -1.3891 1.4482 2.0311 + 5875TIP3 H273018 2.929 4.956 11.919 -0.3623 -2.2190 1.2487 + 5876TIP3 OH273019 9.509 8.120 11.971 -0.2057 -0.8057 1.1500 + 5876TIP3 H173020 9.482 8.071 11.893 -0.0163 -0.1533 0.6613 + 5876TIP3 H273021 9.449 8.195 11.974 0.1809 -0.4963 1.2742 + 5877TIP3 OH273022 8.182 6.610 9.674 0.3118 0.3900 -0.3097 + 5877TIP3 H173023 8.108 6.568 9.719 2.8329 -0.3258 3.5902 + 5877TIP3 H273024 8.171 6.704 9.692 -2.0293 1.0109 -3.8907 + 5878TIP3 OH273025 8.875 3.247 12.355 0.1741 -0.1438 -0.2987 + 5878TIP3 H173026 8.927 3.179 12.312 0.4203 1.1957 -2.2073 + 5878TIP3 H273027 8.920 3.329 12.335 -1.4882 0.8436 -0.1583 + 5879TIP3 OH273028 3.491 5.662 14.020 0.7369 0.2856 -0.3635 + 5879TIP3 H173029 3.415 5.716 13.998 0.7104 0.4571 0.1448 + 5879TIP3 H273030 3.512 5.685 14.110 -0.2142 -1.6418 0.4154 + 5880TIP3 OH273031 7.611 8.437 8.729 -0.0176 0.1694 0.6827 + 5880TIP3 H173032 7.524 8.457 8.762 -0.3405 -0.9472 0.5490 + 5880TIP3 H273033 7.596 8.375 8.658 0.7944 1.0907 -0.3345 + 5881TIP3 OH273034 5.325 0.522 11.045 -0.1729 -0.4952 0.3979 + 5881TIP3 H173035 5.269 0.464 10.994 0.8711 -1.7170 0.6120 + 5881TIP3 H273036 5.400 0.540 10.988 0.2154 -0.5423 0.8901 + 5882TIP3 OH273037 9.643 9.968 13.358 -0.9977 0.4535 0.0154 + 5882TIP3 H173038 9.574 9.977 13.292 2.8215 1.2074 -4.4108 + 5882TIP3 H273039 9.644 9.875 13.378 -2.3946 0.2138 -0.8327 + 5883TIP3 OH273040 5.094 10.668 10.534 -0.4822 0.4887 0.1823 + 5883TIP3 H173041 5.164 10.624 10.583 -0.7257 2.1245 2.1259 + 5883TIP3 H273042 5.013 10.634 10.572 -0.7493 -0.0914 -0.8618 + 5884TIP3 OH273043 10.192 1.089 12.254 -0.1459 -0.4678 0.3633 + 5884TIP3 H173044 10.162 1.134 12.333 -2.2798 0.5761 -0.9465 + 5884TIP3 H273045 10.227 1.159 12.198 1.8266 -1.2565 0.5263 + 5885TIP3 OH273046 3.898 10.631 9.569 0.2900 0.4414 0.5019 + 5885TIP3 H173047 3.805 10.629 9.594 0.0845 0.7798 -0.1960 + 5885TIP3 H273048 3.910 10.718 9.530 0.7389 0.1623 0.0104 + 5886TIP3 OH273049 7.294 1.285 8.490 -0.0596 -0.1680 -0.5359 + 5886TIP3 H173050 7.374 1.338 8.492 -0.3538 0.2792 0.6634 + 5886TIP3 H273051 7.291 1.243 8.576 -0.2741 -1.4804 -1.1749 + 5887TIP3 OH273052 10.461 1.838 14.446 -0.3480 -0.1616 -0.0669 + 5887TIP3 H173053 10.494 1.928 14.441 1.6299 -0.7598 1.1468 + 5887TIP3 H273054 10.404 1.837 14.523 1.4675 -0.4446 1.3229 + 5888TIP3 OH273055 7.992 10.614 11.319 -0.3685 0.0343 0.0403 + 5888TIP3 H173056 8.044 10.542 11.353 1.4550 2.4444 2.7598 + 5888TIP3 H273057 7.918 10.621 11.379 -1.0697 -0.0880 -0.7757 + 5889TIP3 OH273058 10.999 10.317 10.099 -0.0022 0.5311 0.3676 + 5889TIP3 H173059 10.998 10.222 10.092 0.3012 0.3804 2.0645 + 5889TIP3 H273060 10.908 10.344 10.085 0.1301 0.1614 -1.5918 + 5890TIP3 OH273061 0.466 7.412 8.361 -0.1226 -0.8285 1.0391 + 5890TIP3 H173062 0.493 7.352 8.291 0.0421 -0.7087 1.0004 + 5890TIP3 H273063 0.547 7.446 8.396 -0.1717 2.3703 -1.5057 + 5891TIP3 OH273064 5.437 11.176 14.257 0.2709 0.3870 -0.4921 + 5891TIP3 H173065 5.439 11.093 14.209 -0.4704 0.1287 -0.0858 + 5891TIP3 H273066 5.493 11.160 14.334 0.2861 0.3273 -0.5152 + 5892TIP3 OH273067 7.901 6.960 10.973 0.0450 -0.4375 0.1986 + 5892TIP3 H173068 7.892 7.008 10.891 0.7767 0.6597 0.7224 + 5892TIP3 H273069 7.939 7.024 11.034 0.9248 -1.6524 0.9847 + 5893TIP3 OH273070 4.886 8.312 15.865 -0.5664 -0.1742 0.0952 + 5893TIP3 H173071 4.872 8.364 15.945 -0.4466 0.3940 -0.2481 + 5893TIP3 H273072 4.903 8.377 15.797 2.3239 -0.7416 0.1685 + 5894TIP3 OH273073 8.385 0.637 11.881 -0.0427 0.6266 -0.2239 + 5894TIP3 H173074 8.461 0.679 11.841 -0.7327 0.9409 -1.2506 + 5894TIP3 H273075 8.420 0.560 11.924 1.1852 1.9195 1.2218 + 5895TIP3 OH273076 6.537 0.276 14.979 -0.6312 0.0908 -0.1249 + 5895TIP3 H173077 6.488 0.220 15.039 0.7738 -1.0585 0.0014 + 5895TIP3 H273078 6.582 0.215 14.921 0.8209 1.0749 -0.0925 + 5896TIP3 OH273079 8.967 5.395 11.155 -0.1493 -0.2458 0.0265 + 5896TIP3 H173080 8.899 5.330 11.173 -0.2170 -0.0897 0.3337 + 5896TIP3 H273081 9.043 5.343 11.131 -0.9063 -0.4122 -2.2612 + 5897TIP3 OH273082 11.002 0.628 12.983 0.0853 -0.2913 0.6067 + 5897TIP3 H173083 11.029 0.669 12.901 0.7529 1.0902 1.4740 + 5897TIP3 H273084 11.044 0.542 12.982 1.1274 0.2047 0.0583 + 5898TIP3 OH273085 4.934 6.359 14.467 -0.5879 -0.1417 0.0419 + 5898TIP3 H173086 4.979 6.365 14.552 0.9934 2.5141 -0.8362 + 5898TIP3 H273087 4.843 6.381 14.487 -0.7204 -1.6394 1.3009 + 5899TIP3 OH273088 0.829 9.834 9.108 -0.2600 -0.0592 0.5941 + 5899TIP3 H173089 0.815 9.778 9.185 -1.2102 0.2406 0.6509 + 5899TIP3 H273090 0.883 9.906 9.141 0.6414 -0.7198 0.6106 + 5900TIP3 OH273091 4.200 10.504 9.242 -0.0631 -0.1151 0.1079 + 5900TIP3 H173092 4.132 10.490 9.308 -0.0660 -1.4818 -0.1377 + 5900TIP3 H273093 4.244 10.419 9.236 -0.0224 -0.0137 -1.5921 + 5901TIP3 OH273094 10.221 4.386 13.461 -0.3848 -0.0448 -0.0567 + 5901TIP3 H173095 10.265 4.462 13.499 1.3272 -1.2825 0.5432 + 5901TIP3 H273096 10.180 4.342 13.535 0.8209 -1.0826 0.0298 + 5902TIP3 OH273097 0.253 9.181 9.834 0.3088 0.1406 -0.2882 + 5902TIP3 H173098 0.196 9.247 9.795 0.2926 0.6597 0.5705 + 5902TIP3 H273099 0.193 9.122 9.880 0.2640 -0.8982 -1.6128 + 5903TIP3 OH273100 7.260 6.523 14.286 -0.3763 0.1112 0.2062 + 5903TIP3 H173101 7.199 6.557 14.352 -2.3028 -0.2060 -1.3134 + 5903TIP3 H273102 7.203 6.485 14.219 1.4878 0.6995 -1.8115 + 5904TIP3 OH273103 8.662 9.552 14.760 0.0466 0.0372 0.3895 + 5904TIP3 H173104 8.686 9.471 14.805 0.8052 0.2684 0.4249 + 5904TIP3 H273105 8.746 9.590 14.734 -0.3536 0.1398 -0.8153 + 5905TIP3 OH273106 4.116 0.134 14.221 0.0022 -0.2394 0.1586 + 5905TIP3 H173107 4.126 0.062 14.159 -1.2760 -0.5218 0.2589 + 5905TIP3 H273108 4.116 0.091 14.307 3.2671 0.2704 0.5481 + 5906TIP3 OH273109 2.591 8.228 10.333 0.1134 0.2510 0.0418 + 5906TIP3 H173110 2.522 8.280 10.374 -2.3607 -3.5936 1.2832 + 5906TIP3 H273111 2.573 8.233 10.239 -0.8594 0.6267 0.2440 + 5907TIP3 OH273112 9.751 2.078 12.382 -0.3823 0.0572 0.0947 + 5907TIP3 H173113 9.792 2.014 12.440 1.0205 -0.5500 -1.4947 + 5907TIP3 H273114 9.729 2.028 12.303 -0.6668 1.2064 -0.5772 + 5908TIP3 OH273115 8.443 1.349 12.181 -0.2718 -0.1115 0.2511 + 5908TIP3 H173116 8.371 1.412 12.176 0.2260 0.6698 2.1428 + 5908TIP3 H273117 8.461 1.327 12.090 -1.5161 1.2693 -0.3795 + 5909TIP3 OH273118 7.686 6.327 13.929 -0.0811 0.2363 0.7083 + 5909TIP3 H173119 7.611 6.297 13.877 -0.4754 1.5873 0.4479 + 5909TIP3 H273120 7.722 6.247 13.968 -0.9185 -0.5822 -0.1361 + 5910TIP3 OH273121 2.721 1.829 10.121 0.2601 0.1612 -0.1749 + 5910TIP3 H173122 2.684 1.751 10.079 -0.9187 0.6730 -0.1236 + 5910TIP3 H273123 2.653 1.857 10.183 -0.1880 2.3590 -1.5778 + 5911TIP3 OH273124 6.449 0.440 11.073 0.5581 0.2044 0.6031 + 5911TIP3 H173125 6.456 0.347 11.051 0.2124 0.1372 0.7654 + 5911TIP3 H273126 6.527 0.480 11.034 -0.4869 0.2519 -1.6319 + 5912TIP3 OH273127 8.655 9.129 11.682 -0.2450 -0.3112 0.9261 + 5912TIP3 H173128 8.634 9.051 11.733 1.6368 -0.4417 1.5612 + 5912TIP3 H273129 8.702 9.186 11.743 -0.6817 0.8847 0.1870 + 5913TIP3 OH273130 9.354 0.871 10.021 -0.6100 0.3446 0.4223 + 5913TIP3 H173131 9.336 0.925 9.945 -3.5977 0.9844 1.4584 + 5913TIP3 H273132 9.324 0.923 10.096 1.4165 -0.5954 1.9998 + 5914TIP3 OH273133 0.642 2.487 14.072 -0.0432 0.3543 -0.1236 + 5914TIP3 H173134 0.653 2.582 14.077 -1.3454 0.4722 1.0161 + 5914TIP3 H273135 0.715 2.452 14.124 -0.4462 0.7975 0.7600 + 5915TIP3 OH273136 2.505 1.782 12.378 -0.4944 -0.3371 -0.7133 + 5915TIP3 H173137 2.560 1.725 12.323 -0.5591 0.1474 -1.2923 + 5915TIP3 H273138 2.555 1.792 12.459 0.2261 0.0063 -1.1862 + 5916TIP3 OH273139 8.126 3.962 7.624 0.1840 -0.4721 0.0866 + 5916TIP3 H173140 8.182 3.885 7.634 -0.0869 -0.5577 1.0677 + 5916TIP3 H273141 8.167 4.012 7.553 -0.3330 -2.1157 -1.4548 + 5917TIP3 OH273142 2.761 10.612 11.452 -0.0906 0.4373 -0.0305 + 5917TIP3 H173143 2.677 10.584 11.417 -0.8485 2.8075 -0.2822 + 5917TIP3 H273144 2.740 10.682 11.514 1.5840 -0.2821 1.4554 + 5918TIP3 OH273145 6.810 10.403 16.822 0.1367 -0.0928 -0.1355 + 5918TIP3 H173146 6.716 10.409 16.805 -0.0608 -0.4806 0.7762 + 5918TIP3 H273147 6.846 10.486 16.790 -0.2913 -0.5148 -1.7889 + 5919TIP3 OH273148 10.294 3.544 8.013 0.1082 -0.0231 -0.0314 + 5919TIP3 H173149 10.302 3.471 7.953 -0.7406 0.1321 -0.3448 + 5919TIP3 H273150 10.336 3.514 8.094 0.2255 -0.6521 -0.3237 + 5920TIP3 OH273151 9.248 9.952 11.931 0.5540 0.0545 0.0142 + 5920TIP3 H173152 9.173 9.892 11.929 -1.6028 2.4400 1.7131 + 5920TIP3 H273153 9.264 9.973 11.839 -1.0673 -0.3752 -0.4115 + 5921TIP3 OH273154 9.185 4.953 8.930 -0.3480 0.0132 0.0617 + 5921TIP3 H173155 9.171 4.862 8.904 0.7799 -0.2515 0.3175 + 5921TIP3 H273156 9.158 4.956 9.022 2.0869 -0.7425 0.8590 + 5922TIP3 OH273157 2.019 9.730 8.853 0.1233 -0.0324 -0.2508 + 5922TIP3 H173158 1.948 9.795 8.849 -2.3527 -2.3965 1.3567 + 5922TIP3 H273159 2.046 9.717 8.762 -1.2347 1.2355 -0.8689 + 5923TIP3 OH273160 11.288 3.900 14.304 -0.1973 0.6521 0.1069 + 5923TIP3 H173161 11.220 3.924 14.240 1.3792 1.6823 -1.2702 + 5923TIP3 H273162 11.296 3.977 14.360 0.7228 1.0807 -0.5793 + 5924TIP3 OH273163 2.783 7.666 12.357 -0.0934 0.2180 0.4352 + 5924TIP3 H173164 2.797 7.710 12.441 0.6262 0.2998 0.2815 + 5924TIP3 H273165 2.865 7.619 12.341 -0.1539 0.3465 -0.3075 + 5925TIP3 OH273166 3.325 11.493 10.679 -0.0820 0.0262 -0.0851 + 5925TIP3 H173167 3.297 11.490 10.771 0.9315 -0.7554 0.2265 + 5925TIP3 H273168 3.414 11.528 10.682 0.6303 -1.6184 -0.5583 + 5926TIP3 OH273169 9.472 0.756 10.308 -0.2864 -0.3094 0.7218 + 5926TIP3 H173170 9.548 0.701 10.323 0.9418 0.6971 -1.3767 + 5926TIP3 H273171 9.472 0.773 10.214 -1.6836 1.7325 1.0082 + 5927TIP3 OH273172 7.613 5.451 14.446 -0.2930 0.1477 -0.1289 + 5927TIP3 H173173 7.598 5.446 14.540 0.3362 0.1538 -0.0209 + 5927TIP3 H273174 7.625 5.360 14.418 1.4212 0.2603 0.1387 + 5928TIP3 OH273175 4.275 4.546 14.150 0.0261 -0.0809 -0.4656 + 5928TIP3 H173176 4.316 4.625 14.184 -0.5268 0.9356 -2.0427 + 5928TIP3 H273177 4.236 4.573 14.067 0.1075 -2.0849 -1.2193 + 5929TIP3 OH273178 1.887 3.787 12.234 0.0750 -0.0686 -0.1194 + 5929TIP3 H173179 1.878 3.713 12.174 0.2326 1.1979 -1.7924 + 5929TIP3 H273180 1.853 3.862 12.185 0.9147 1.1670 1.1014 + 5930TIP3 OH273181 4.053 0.000 16.202 -0.0081 0.6711 0.2557 + 5930TIP3 H173182 4.149 0.003 16.194 0.1037 0.4573 1.2762 + 5930TIP3 H273183 4.028 0.091 16.217 -0.1058 0.9062 -1.2607 + 5931TIP3 OH273184 6.844 9.217 11.985 -0.0882 0.5737 -0.4049 + 5931TIP3 H173185 6.894 9.152 11.936 -1.2783 0.1194 -1.0806 + 5931TIP3 H273186 6.899 9.240 12.059 0.5003 -0.9807 -0.3273 + 5932TIP3 OH273187 6.820 1.685 14.042 0.2250 0.4267 -0.3387 + 5932TIP3 H173188 6.870 1.680 14.123 -0.0804 1.7027 -0.0454 + 5932TIP3 H273189 6.885 1.700 13.974 0.3332 1.2604 -0.0645 + 5933TIP3 OH273190 3.985 11.209 15.418 -0.6568 0.2675 -0.1447 + 5933TIP3 H173191 4.037 11.251 15.487 -1.6780 0.2349 0.6574 + 5933TIP3 H273192 4.051 11.174 15.357 0.2367 2.1171 -0.3045 + 5934TIP3 OH273193 10.834 0.369 11.337 -0.4275 -0.4070 -0.2576 + 5934TIP3 H173194 10.894 0.341 11.406 -0.9834 -0.7489 0.0985 + 5934TIP3 H273195 10.755 0.317 11.351 -1.5749 1.4410 0.5146 + 5935TIP3 OH273196 2.347 5.688 13.877 -0.6256 -0.3661 -0.0155 + 5935TIP3 H173197 2.331 5.607 13.925 -0.5530 0.0894 0.7952 + 5935TIP3 H273198 2.388 5.746 13.941 0.3891 -0.0802 -0.9034 + 5936TIP3 OH273199 5.774 8.388 10.665 -0.0297 0.5203 -0.1323 + 5936TIP3 H173200 5.809 8.442 10.595 -0.4926 1.3264 0.2397 + 5936TIP3 H273201 5.727 8.450 10.722 1.2645 0.0793 1.4999 + 5937TIP3 OH273202 4.272 10.276 10.921 -0.0995 -0.7250 0.2471 + 5937TIP3 H173203 4.247 10.184 10.909 -3.2596 -0.2338 1.8767 + 5937TIP3 H273204 4.191 10.325 10.905 0.6462 1.4763 2.4542 + 5938TIP3 OH273205 8.042 10.354 7.951 0.1110 0.6128 0.2415 + 5938TIP3 H173206 8.136 10.355 7.938 0.1982 3.4430 0.4091 + 5938TIP3 H273207 8.020 10.262 7.965 2.6986 -0.2148 -0.6059 + 5939TIP3 OH273208 7.085 3.613 14.195 -0.2828 -0.5201 -0.1348 + 5939TIP3 H173209 7.119 3.535 14.239 -2.4833 -0.5874 1.6907 + 5939TIP3 H273210 7.147 3.632 14.125 0.8719 -3.2708 0.0497 + 5940TIP3 OH273211 2.214 0.488 14.961 -0.0649 -0.4314 0.1799 + 5940TIP3 H173212 2.119 0.497 14.967 -0.1325 -1.7571 2.3143 + 5940TIP3 H273213 2.229 0.400 14.927 0.3990 -0.1394 -0.3850 + 5941TIP3 OH273214 11.021 6.202 11.723 0.2212 0.1439 -0.1972 + 5941TIP3 H173215 11.094 6.146 11.695 0.3067 0.4123 -0.5252 + 5941TIP3 H273216 10.981 6.155 11.797 -0.9788 -1.3630 -1.7192 + 5942TIP3 OH273217 0.903 6.721 8.611 -0.2645 -0.3449 -0.1872 + 5942TIP3 H173218 0.963 6.717 8.537 0.0301 1.1018 -0.0540 + 5942TIP3 H273219 0.835 6.782 8.584 -0.2379 0.0830 0.6599 + 5943TIP3 OH273220 0.534 9.415 15.943 -0.3202 -0.0337 0.1757 + 5943TIP3 H173221 0.504 9.325 15.958 -1.4625 0.2580 -0.2673 + 5943TIP3 H273222 0.627 9.406 15.921 -0.4943 -1.1311 -0.1634 + 5944TIP3 OH273223 7.821 8.856 12.257 0.1534 0.5826 0.0864 + 5944TIP3 H173224 7.780 8.858 12.344 -1.3467 0.6304 -0.5967 + 5944TIP3 H273225 7.755 8.892 12.198 0.3709 -1.2342 -1.3854 + 5945TIP3 OH273226 11.322 9.726 8.738 -0.2176 0.1612 0.0250 + 5945TIP3 H173227 11.243 9.724 8.792 -0.6966 0.7291 -0.6383 + 5945TIP3 H273228 11.355 9.636 8.741 -0.3605 0.1308 1.0655 + 5946TIP3 OH273229 10.019 5.397 13.607 -0.1092 0.6626 0.7403 + 5946TIP3 H173230 10.046 5.306 13.619 -1.8064 0.2376 1.7499 + 5946TIP3 H273231 9.958 5.393 13.533 -0.5996 0.8788 1.1316 + 5947TIP3 OH273232 4.547 6.482 9.192 -0.5602 0.6762 -0.1298 + 5947TIP3 H173233 4.467 6.536 9.194 0.6427 2.5257 0.8506 + 5947TIP3 H273234 4.594 6.512 9.114 0.1369 1.1188 0.4436 + 5948TIP3 OH273235 8.532 2.490 15.022 0.0995 0.0663 0.3521 + 5948TIP3 H173236 8.498 2.407 15.056 -0.1788 -0.0429 -0.1879 + 5948TIP3 H273237 8.506 2.555 15.088 -2.1129 0.1635 -0.5274 + 5949TIP3 OH273238 7.984 0.900 10.533 0.2077 0.5609 0.1987 + 5949TIP3 H173239 8.073 0.926 10.557 -0.0263 1.8345 -0.2365 + 5949TIP3 H273240 7.927 0.954 10.586 -0.3342 -0.4009 0.6330 + 5950TIP3 OH273241 6.138 9.465 13.007 0.0908 0.0712 -0.3012 + 5950TIP3 H173242 6.201 9.460 12.934 0.1222 -0.1835 -0.2580 + 5950TIP3 H273243 6.151 9.552 13.044 -0.0006 0.2445 -0.6704 + 5951TIP3 OH273244 6.105 5.334 14.865 -0.3552 0.1943 0.3061 + 5951TIP3 H173245 6.175 5.339 14.800 -0.3176 -0.0062 0.3309 + 5951TIP3 H273246 6.120 5.410 14.922 -1.9474 1.9200 -1.4438 + 5952TIP3 OH273247 1.277 8.114 12.331 -0.2542 0.5333 -0.2503 + 5952TIP3 H173248 1.368 8.086 12.343 -1.0944 -1.9437 1.1782 + 5952TIP3 H273249 1.250 8.073 12.250 -0.8625 -1.1950 0.7687 + 5953TIP3 OH273250 8.997 4.630 12.899 0.4858 0.0310 -0.0837 + 5953TIP3 H173251 8.983 4.631 12.805 -2.5083 1.7165 0.2654 + 5953TIP3 H273252 9.008 4.722 12.924 1.3393 -0.3839 1.2237 + 5954TIP3 OH273253 4.661 8.828 13.992 1.0721 0.5814 0.0551 + 5954TIP3 H173254 4.718 8.820 13.915 -0.1510 0.4540 -0.8787 + 5954TIP3 H273255 4.584 8.874 13.959 -0.9886 -2.3835 0.3206 + 5955TIP3 OH273256 5.374 6.418 14.328 -0.5002 0.1520 -0.4614 + 5955TIP3 H173257 5.351 6.502 14.368 -2.5795 0.2064 -1.6492 + 5955TIP3 H273258 5.290 6.376 14.311 0.4829 -1.9115 -0.5002 + 5956TIP3 OH273259 7.783 0.880 8.891 -0.4423 0.2870 0.2708 + 5956TIP3 H173260 7.804 0.974 8.888 0.4233 0.0896 -0.1716 + 5956TIP3 H273261 7.821 0.845 8.810 -0.1421 -0.5666 0.7722 + 5957TIP3 OH273262 6.052 9.653 11.487 0.1202 0.5569 -0.3424 + 5957TIP3 H173263 6.017 9.731 11.444 0.1182 -0.3124 -1.9851 + 5957TIP3 H273264 6.142 9.677 11.510 0.7660 0.4650 -2.5607 + 5958TIP3 OH273265 9.367 9.850 15.045 0.5196 -0.1440 0.0834 + 5958TIP3 H173266 9.277 9.858 15.077 -1.1284 1.5663 -4.2909 + 5958TIP3 H273267 9.408 9.933 15.068 0.6429 -0.4173 0.9193 + 5959TIP3 OH273268 6.521 5.917 13.858 0.1800 0.8684 -0.4040 + 5959TIP3 H173269 6.605 5.961 13.865 0.8135 -0.3489 -0.0401 + 5959TIP3 H273270 6.456 5.987 13.867 1.1219 1.5618 1.8527 + 5960TIP3 OH273271 6.869 1.260 10.607 -0.2098 0.2273 -0.5382 + 5960TIP3 H173272 6.814 1.232 10.533 0.4631 1.4983 -1.5694 + 5960TIP3 H273273 6.956 1.269 10.569 0.2881 0.2235 0.5952 + 5961TIP3 OH273274 10.157 11.409 11.461 0.3740 -0.0310 0.1209 + 5961TIP3 H173275 10.227 11.460 11.421 -0.8726 1.5973 -0.0588 + 5961TIP3 H273276 10.171 11.419 11.555 0.8794 -0.4398 0.0941 + 5962TIP3 OH273277 0.952 2.765 9.937 -0.4701 -0.6051 -0.6455 + 5962TIP3 H173278 0.931 2.735 10.025 -1.3103 0.7180 -0.3509 + 5962TIP3 H273279 0.981 2.856 9.949 0.3774 -0.7227 -1.6378 + 5963TIP3 OH273280 3.758 9.149 12.441 0.1187 -0.0411 0.1774 + 5963TIP3 H173281 3.778 9.226 12.389 1.9321 0.4384 1.4814 + 5963TIP3 H273282 3.677 9.171 12.487 -0.3465 0.3429 -0.8062 + 5964TIP3 OH273283 2.338 4.356 11.587 0.1733 -0.7810 -0.6489 + 5964TIP3 H173284 2.404 4.423 11.598 -1.8339 1.4630 -1.4286 + 5964TIP3 H273285 2.345 4.329 11.496 -1.5938 1.4243 -1.5338 + 5965TIP3 OH273286 3.132 7.488 9.134 -0.2050 0.4543 0.4433 + 5965TIP3 H173287 3.225 7.469 9.125 0.1939 1.8767 1.2984 + 5965TIP3 H273288 3.101 7.426 9.200 0.6945 1.5979 1.9863 + 5966TIP3 OH273289 0.979 2.525 12.942 -0.3544 0.3925 0.2342 + 5966TIP3 H173290 0.999 2.605 12.991 0.6828 -0.7963 1.8697 + 5966TIP3 H273291 1.026 2.456 12.989 -0.0363 -0.9811 -1.9517 + 5967TIP3 OH273292 3.405 7.269 12.283 0.0466 -0.0298 -0.2107 + 5967TIP3 H173293 3.490 7.314 12.284 -0.0826 0.2159 1.1216 + 5967TIP3 H273294 3.385 7.260 12.190 1.1794 0.5812 -0.5431 + 5968TIP3 OH273295 10.982 4.073 9.177 0.0815 -0.6922 -0.0243 + 5968TIP3 H173296 10.994 4.056 9.270 -0.1375 2.1403 0.6199 + 5968TIP3 H273297 10.892 4.106 9.170 -0.0294 -1.2071 -1.2977 + 5969TIP3 OH273298 2.049 6.474 7.779 -0.3300 0.6735 0.3320 + 5969TIP3 H173299 2.028 6.398 7.833 1.0677 1.4279 2.0707 + 5969TIP3 H273300 2.058 6.546 7.842 -1.5924 2.3134 -1.2352 + 5970TIP3 OH273301 0.068 -0.023 11.090 0.0122 -0.3287 0.5430 + 5970TIP3 H173302 -0.020 -0.004 11.056 -0.4703 0.1315 1.9715 + 5970TIP3 H273303 0.084 0.046 11.155 1.5542 -0.2524 0.1194 + 5971TIP3 OH273304 9.698 5.892 11.875 -0.2516 -0.2648 0.0127 + 5971TIP3 H173305 9.693 5.951 11.800 -0.7959 -1.5241 -0.9711 + 5971TIP3 H273306 9.677 5.947 11.951 1.2361 1.2524 -0.6128 + 5972TIP3 OH273307 6.096 6.144 13.197 -0.3429 -0.4264 -1.1037 + 5972TIP3 H173308 6.044 6.119 13.274 -1.9410 -0.2311 -2.0829 + 5972TIP3 H273309 6.115 6.061 13.153 0.8102 -0.5674 -0.3954 + 5973TIP3 OH273310 7.085 6.726 9.211 -0.0698 -0.3286 -0.0001 + 5973TIP3 H173311 7.000 6.696 9.178 0.4481 -0.7626 -0.9774 + 5973TIP3 H273312 7.063 6.776 9.290 -1.2291 -0.4367 -0.2269 + 5974TIP3 OH273313 10.729 1.118 8.363 0.4905 -0.1490 0.2781 + 5974TIP3 H173314 10.661 1.051 8.375 -0.3743 0.4825 -0.8816 + 5974TIP3 H273315 10.738 1.126 8.268 0.4422 1.4897 0.3880 + 5975TIP3 OH273316 9.412 10.840 14.903 0.1788 -0.0543 0.3213 + 5975TIP3 H173317 9.437 10.754 14.869 -1.3993 -0.2125 -0.4986 + 5975TIP3 H273318 9.416 10.898 14.827 0.1384 0.3608 0.6328 + 5976TIP3 OH273319 0.743 9.778 7.653 0.1222 -0.1913 0.4406 + 5976TIP3 H173320 0.754 9.838 7.580 0.4669 -0.7626 0.0208 + 5976TIP3 H273321 0.805 9.708 7.637 -0.0187 -0.4835 1.1183 + 5977TIP3 OH273322 2.650 10.559 10.640 -0.3479 -0.1754 -0.0302 + 5977TIP3 H173323 2.649 10.499 10.715 0.4213 -1.1161 -0.7388 + 5977TIP3 H273324 2.678 10.504 10.567 -0.5087 0.8617 -0.8886 + 5978TIP3 OH273325 8.778 2.286 7.917 -0.1215 0.0481 0.5940 + 5978TIP3 H173326 8.726 2.216 7.876 0.7553 1.3014 -2.9957 + 5978TIP3 H273327 8.713 2.351 7.944 -0.7052 -0.2580 -0.0298 + 5979TIP3 OH273328 11.144 8.842 13.988 -1.2178 -0.0487 -0.2426 + 5979TIP3 H173329 11.222 8.896 13.994 -1.1061 -0.1098 -0.9721 + 5979TIP3 H273330 11.158 8.789 13.909 -1.8133 -0.3493 -0.1525 + 5980TIP3 OH273331 6.883 2.691 15.443 0.0131 -0.1552 0.1279 + 5980TIP3 H173332 6.894 2.710 15.349 -0.0381 -2.1795 -0.3451 + 5980TIP3 H273333 6.970 2.707 15.480 0.0473 0.6308 -0.2579 + 5981TIP3 OH273334 8.709 7.967 13.118 -0.1641 -0.0836 0.8165 + 5981TIP3 H173335 8.695 7.979 13.024 0.9465 0.0438 0.6556 + 5981TIP3 H273336 8.747 7.880 13.127 0.3807 0.1744 1.0755 + 5982TIP3 OH273337 8.558 1.096 15.859 0.0192 -0.6547 -0.3486 + 5982TIP3 H173338 8.564 1.037 15.783 -2.0616 -1.2107 -0.1201 + 5982TIP3 H273339 8.558 1.038 15.935 0.0140 -0.2230 -0.0172 + 5983TIP3 OH273340 8.448 10.739 8.473 -0.3942 -0.2019 -0.2216 + 5983TIP3 H173341 8.415 10.794 8.402 1.6658 -1.0232 -1.9512 + 5983TIP3 H273342 8.497 10.798 8.529 -1.2739 0.3046 0.0377 + 5984TIP3 OH273343 6.856 9.826 13.801 0.4541 0.0546 -0.5608 + 5984TIP3 H173344 6.824 9.800 13.715 1.4387 -1.3056 -0.5455 + 5984TIP3 H273345 6.777 9.835 13.854 -0.1076 0.1230 -1.3821 + 5985TIP3 OH273346 3.985 4.362 10.128 -0.3143 0.3119 0.7371 + 5985TIP3 H173347 3.930 4.441 10.128 0.1196 0.6437 2.3866 + 5985TIP3 H273348 3.962 4.317 10.209 0.7781 -0.3059 0.7186 + 5986TIP3 OH273349 0.112 8.774 9.008 -0.3239 0.5801 0.9811 + 5986TIP3 H173350 0.167 8.731 9.074 -0.1229 -0.8566 -0.0663 + 5986TIP3 H273351 0.024 8.741 9.024 -0.0977 -0.6266 -0.0944 + 5987TIP3 OH273352 10.831 0.279 14.259 0.4904 -0.0892 -0.1684 + 5987TIP3 H173353 10.889 0.351 14.234 -1.3506 1.4897 -0.1439 + 5987TIP3 H273354 10.796 0.247 14.175 -0.0564 0.2504 -0.0705 + 5988TIP3 OH273355 1.000 11.545 11.491 0.2753 0.5551 -0.1607 + 5988TIP3 H173356 0.938 11.473 11.485 -1.0007 1.6871 -1.0086 + 5988TIP3 H273357 0.963 11.614 11.436 1.7904 1.6260 0.0970 + 5989TIP3 OH273358 7.806 8.209 12.543 0.4196 0.0671 -0.0972 + 5989TIP3 H173359 7.760 8.264 12.481 1.6226 0.8097 -0.3647 + 5989TIP3 H273360 7.875 8.265 12.578 1.0997 -0.9955 0.3075 + 5990TIP3 OH273361 10.029 0.973 13.800 0.0522 -0.2193 0.2830 + 5990TIP3 H173362 9.973 0.925 13.861 2.5467 -1.2656 1.8989 + 5990TIP3 H273363 10.054 1.052 13.847 -0.5746 0.5926 -0.7009 + 5991TIP3 OH273364 2.946 6.239 10.048 -0.5374 -0.4790 0.1080 + 5991TIP3 H173365 2.866 6.268 10.092 -0.5276 -0.4342 0.0967 + 5991TIP3 H273366 3.014 6.246 10.115 -0.5388 -0.4948 0.1109 + 5992TIP3 OH273367 7.047 2.988 7.421 -0.2178 0.8239 -0.2178 + 5992TIP3 H173368 6.965 2.973 7.375 -0.4447 1.5399 -0.0628 + 5992TIP3 H273369 7.028 2.970 7.513 0.2845 -0.7952 -0.4008 + 5993TIP3 OH273370 5.872 9.716 12.338 0.4021 0.2335 -0.1678 + 5993TIP3 H173371 5.796 9.705 12.281 1.2425 -1.5703 -1.0177 + 5993TIP3 H273372 5.929 9.777 12.291 -0.7765 2.2209 0.8281 + 5994TIP3 OH273373 1.561 8.597 12.337 0.3482 -0.6249 -0.4393 + 5994TIP3 H173374 1.538 8.617 12.428 1.3855 -1.2731 -0.0114 + 5994TIP3 H273375 1.546 8.678 12.290 1.8966 0.3858 0.7275 + 5995TIP3 OH273376 3.633 9.525 10.410 -0.4051 0.4106 0.4603 + 5995TIP3 H173377 3.722 9.553 10.431 -0.7697 3.2124 -1.2002 + 5995TIP3 H273378 3.631 9.520 10.314 -2.3490 1.9276 0.3404 + 5996TIP3 OH273379 11.586 10.074 9.683 0.5797 0.0708 -0.3808 + 5996TIP3 H173380 11.585 10.144 9.617 -1.0185 0.0754 -0.3806 + 5996TIP3 H273381 11.529 10.007 9.647 -0.2729 0.0484 0.9764 + 5997TIP3 OH273382 10.026 2.415 8.427 0.1856 -0.3318 0.2738 + 5997TIP3 H173383 10.042 2.324 8.400 -0.0597 0.0377 -1.2174 + 5997TIP3 H273384 9.932 2.419 8.444 0.0517 -0.1695 -0.4733 + 5998TIP3 OH273385 0.142 9.010 11.203 0.1963 -0.4730 -0.1715 + 5998TIP3 H173386 0.083 9.000 11.129 2.4690 0.2410 -2.2157 + 5998TIP3 H273387 0.117 9.094 11.242 0.0138 -0.0321 -1.2011 + 5999TIP3 OH273388 5.022 1.913 12.869 0.2690 0.3038 0.1372 + 5999TIP3 H173389 4.936 1.944 12.896 -0.0237 -1.8873 1.9772 + 5999TIP3 H273390 5.014 1.897 12.775 -1.1743 0.5835 0.1987 + 6000TIP3 OH273391 7.448 11.737 12.853 0.2377 0.2130 0.3068 + 6000TIP3 H173392 7.465 11.693 12.936 1.8168 -0.0772 -0.1388 + 6000TIP3 H273393 7.451 11.668 12.787 1.1842 0.7317 -0.2224 + 6001TIP3 OH273394 8.709 0.152 14.027 -0.5335 0.1557 -0.4207 + 6001TIP3 H173395 8.785 0.161 13.969 -0.2540 -0.7289 -0.2069 + 6001TIP3 H273396 8.677 0.242 14.038 1.3860 0.7813 0.6694 + 6002TIP3 OH273397 4.332 0.437 8.606 -0.0127 0.0751 -0.0724 + 6002TIP3 H173398 4.349 0.364 8.666 1.0240 -1.3238 -1.9573 + 6002TIP3 H273399 4.288 0.396 8.532 0.2649 1.4315 -1.0065 + 6003TIP3 OH273400 3.799 5.088 12.900 -0.5749 0.0724 -0.0684 + 6003TIP3 H173401 3.885 5.107 12.937 -0.6392 1.4038 -0.5483 + 6003TIP3 H273402 3.765 5.017 12.953 -0.2250 1.2142 1.7730 + 6004TIP3 OH273403 10.205 4.264 14.509 -0.3427 -0.1430 -0.0444 + 6004TIP3 H173404 10.126 4.249 14.456 -0.5078 1.0339 -0.1626 + 6004TIP3 H273405 10.199 4.200 14.579 -0.8984 -0.7318 -0.6068 + 6005TIP3 OH273406 3.634 5.603 12.728 0.2141 0.1933 -0.4708 + 6005TIP3 H173407 3.616 5.681 12.779 1.7084 1.5915 -1.9336 + 6005TIP3 H273408 3.618 5.629 12.637 -1.1224 -1.8055 -0.8755 + 6006TIP3 OH273409 8.661 0.245 12.729 0.2558 0.4038 0.0620 + 6006TIP3 H173410 8.575 0.268 12.765 -1.0902 -0.8042 -2.1225 + 6006TIP3 H273411 8.692 0.173 12.784 -3.2655 -3.7548 -2.6828 + 6007TIP3 OH273412 5.489 3.726 7.787 -0.0720 -0.0714 -0.3544 + 6007TIP3 H173413 5.399 3.722 7.755 0.2783 0.1137 -1.4059 + 6007TIP3 H273414 5.543 3.720 7.708 0.8380 -0.0739 0.2500 + 6008TIP3 OH273415 11.726 10.821 9.801 -0.0320 -0.4337 -0.2532 + 6008TIP3 H173416 11.645 10.828 9.751 -0.2342 -2.0342 -0.1885 + 6008TIP3 H273417 11.702 10.770 9.879 0.7458 0.2380 0.4450 + 6009TIP3 OH273418 3.162 2.088 12.033 0.4549 -0.1915 0.1169 + 6009TIP3 H173419 3.156 2.130 12.120 -0.3553 0.1894 -0.1180 + 6009TIP3 H273420 3.234 2.026 12.042 1.6723 1.1962 0.5047 + 6010TIP3 OH273421 1.668 1.357 12.302 -0.5597 0.0986 -0.1374 + 6010TIP3 H173422 1.729 1.312 12.244 -0.5505 -0.9342 0.6570 + 6010TIP3 H273423 1.717 1.370 12.383 -0.5003 1.7260 -0.3935 + 6011TIP3 OH273424 0.535 6.718 14.916 1.0134 0.3791 -0.4080 + 6011TIP3 H173425 0.514 6.643 14.972 0.5898 1.4178 0.8881 + 6011TIP3 H273426 0.471 6.714 14.845 -1.1285 1.2208 1.3307 + 6012TIP3 OH273427 0.715 9.943 12.585 -0.1977 -0.2509 0.7200 + 6012TIP3 H173428 0.779 9.939 12.656 1.6883 0.3870 -0.8620 + 6012TIP3 H273429 0.741 9.874 12.524 0.1613 1.1980 -0.8423 + 6013TIP3 OH273430 8.661 9.419 14.508 -0.1457 -0.7720 -0.2190 + 6013TIP3 H173431 8.749 9.384 14.526 0.1041 -0.5348 -0.9432 + 6013TIP3 H273432 8.653 9.494 14.567 -0.3155 -1.4624 0.6652 + 6014TIP3 OH273433 4.253 5.583 14.531 0.3733 0.0139 -0.1791 + 6014TIP3 H173434 4.325 5.637 14.499 0.7214 0.8381 1.8551 + 6014TIP3 H273435 4.218 5.631 14.605 -0.8660 -1.4347 0.2253 + 6015TIP3 OH273436 2.690 4.935 14.363 -0.0880 0.0056 -0.4898 + 6015TIP3 H173437 2.608 4.981 14.379 -0.4002 -0.7003 0.0448 + 6015TIP3 H273438 2.663 4.846 14.340 0.4607 -1.6406 4.0487 + 6016TIP3 OH273439 4.465 10.315 7.983 0.4519 0.1676 -0.0025 + 6016TIP3 H173440 4.557 10.290 7.988 0.0394 -1.5361 -0.3097 + 6016TIP3 H273441 4.429 10.294 8.069 -0.1608 -1.5312 -0.6249 + 6017TIP3 OH273442 5.816 10.273 13.200 -0.2942 -0.2211 0.4367 + 6017TIP3 H173443 5.736 10.221 13.192 0.6397 -1.6439 0.0716 + 6017TIP3 H273444 5.861 10.260 13.117 0.6714 -0.0301 0.9196 + 6018TIP3 OH273445 1.876 5.231 10.493 0.0781 -0.0165 0.4839 + 6018TIP3 H173446 1.860 5.160 10.555 1.0061 -1.1680 -0.5552 + 6018TIP3 H273447 1.959 5.208 10.452 -0.2764 0.9850 -0.8402 + 6019TIP3 OH273448 11.238 2.561 12.476 0.1564 -0.2459 0.2677 + 6019TIP3 H173449 11.189 2.505 12.416 -1.5143 0.2476 1.0911 + 6019TIP3 H273450 11.191 2.552 12.559 0.1502 1.9387 0.5464 + 6020TIP3 OH273451 4.904 11.094 13.419 0.1666 0.3095 -0.0719 + 6020TIP3 H173452 4.952 11.150 13.358 -0.6420 -0.5623 -1.5939 + 6020TIP3 H273453 4.872 11.153 13.486 1.6231 1.2132 -0.1329 + 6021TIP3 OH273454 11.243 4.043 9.083 -0.0207 -0.4348 -0.2539 + 6021TIP3 H173455 11.154 4.059 9.116 -0.7184 -1.6383 -1.4086 + 6021TIP3 H273456 11.254 4.106 9.012 -0.0582 -0.4459 -0.2696 + 6022TIP3 OH273457 7.912 11.536 9.670 0.2273 0.3171 0.0016 + 6022TIP3 H173458 7.961 11.568 9.747 -1.7937 -0.5235 1.7286 + 6022TIP3 H273459 7.981 11.514 9.607 1.9100 3.8105 0.3108 + 6023TIP3 OH273460 2.001 8.554 12.371 -0.3088 0.2748 0.6288 + 6023TIP3 H173461 1.940 8.484 12.391 -0.8263 0.0727 -1.3774 + 6023TIP3 H273462 1.953 8.611 12.310 0.9885 0.9125 0.1494 + 6024TIP3 OH273463 0.497 4.143 13.117 0.6583 0.1324 0.4022 + 6024TIP3 H173464 0.517 4.052 13.092 -0.4087 -1.0957 3.5461 + 6024TIP3 H273465 0.409 4.139 13.154 0.6412 2.4551 0.7634 + 6025TIP3 OH273466 2.612 4.185 9.541 0.7658 -0.4009 -0.0683 + 6025TIP3 H173467 2.667 4.179 9.619 0.6618 0.5933 0.0956 + 6025TIP3 H273468 2.672 4.214 9.472 0.7253 -0.6593 -0.2146 + 6026TIP3 OH273469 4.074 8.727 10.770 -0.0650 -0.7040 0.0025 + 6026TIP3 H173470 4.139 8.684 10.825 -0.4611 0.3266 1.3284 + 6026TIP3 H273471 3.990 8.712 10.813 -0.4649 -0.3744 -0.6351 + 6027TIP3 OH273472 10.623 4.336 12.621 0.4391 0.2898 -0.7039 + 6027TIP3 H173473 10.691 4.393 12.656 0.7828 -0.5799 0.0633 + 6027TIP3 H273474 10.583 4.295 12.697 -0.2407 -0.0143 -1.2065 + 6028TIP3 OH273475 8.482 1.466 14.535 -0.1873 -0.1229 0.2250 + 6028TIP3 H173476 8.492 1.464 14.630 1.3285 -0.4796 0.0883 + 6028TIP3 H273477 8.570 1.452 14.501 -0.7744 -0.5098 -1.2436 + 6029TIP3 OH273478 0.467 7.239 14.740 -0.1678 0.5380 -0.0541 + 6029TIP3 H173479 0.535 7.183 14.705 0.6463 1.1409 0.5324 + 6029TIP3 H273480 0.386 7.188 14.732 0.6669 -1.0723 1.2613 + 6030TIP3 OH273481 5.058 8.730 11.116 0.1087 -0.3013 -0.8633 + 6030TIP3 H173482 5.081 8.778 11.196 0.1096 -1.4130 -0.1811 + 6030TIP3 H273483 4.967 8.704 11.130 0.6917 -2.1682 -0.3564 + 6031TIP3 OH273484 4.054 9.608 14.845 -0.1973 -0.9779 0.0026 + 6031TIP3 H173485 4.057 9.647 14.932 0.7727 -0.1661 -0.3790 + 6031TIP3 H273486 4.134 9.555 14.838 -0.3471 -1.1694 -0.3383 + 6032TIP3 OH273487 8.891 1.583 14.801 -0.3393 0.2047 0.2724 + 6032TIP3 H173488 8.834 1.508 14.782 1.1632 -0.8551 -0.2675 + 6032TIP3 H273489 8.925 1.610 14.716 1.8247 -0.7705 0.7439 + 6033TIP3 OH273490 6.382 4.630 8.286 0.3741 0.0225 0.3455 + 6033TIP3 H173491 6.370 4.536 8.296 0.4209 -0.0371 -0.1423 + 6033TIP3 H273492 6.465 4.639 8.238 -0.4793 0.2438 -1.1416 + 6034TIP3 OH273493 0.235 0.330 13.255 -0.5188 0.5964 0.1307 + 6034TIP3 H173494 0.213 0.241 13.282 -0.6099 0.2983 -0.8649 + 6034TIP3 H273495 0.327 0.325 13.229 -1.1373 0.1409 -2.3083 + 6035TIP3 OH273496 8.248 4.322 14.106 -0.3178 0.5809 0.1250 + 6035TIP3 H173497 8.238 4.279 14.021 -0.7009 2.5349 -0.8772 + 6035TIP3 H273498 8.338 4.302 14.132 0.5300 1.6336 -1.7701 + 6036TIP3 OH273499 9.534 1.008 15.382 -0.3299 -0.4331 -0.2479 + 6036TIP3 H173500 9.559 1.068 15.312 -0.2192 -0.0714 0.1014 + 6036TIP3 H273501 9.458 1.049 15.424 -0.8123 -0.9748 -0.5782 + 6037TIP3 OH273502 6.339 0.221 12.035 -0.5116 0.1817 -0.1984 + 6037TIP3 H173503 6.297 0.174 12.107 -1.5495 1.1026 -0.1767 + 6037TIP3 H273504 6.414 0.264 12.076 -0.8920 0.4127 0.2770 + 6038TIP3 OH273505 6.033 0.033 11.530 0.3268 -0.8897 -0.0362 + 6038TIP3 H173506 6.060 0.123 11.512 1.0163 -1.1148 -0.1514 + 6038TIP3 H273507 6.062 0.018 11.621 -2.9267 0.1700 1.3257 + 6039TIP3 OH273508 9.775 11.250 12.188 -0.2162 -0.6032 0.2747 + 6039TIP3 H173509 9.771 11.175 12.128 -1.7524 0.0515 -0.5017 + 6039TIP3 H273510 9.868 11.264 12.203 0.1332 -1.9426 -0.5047 + 6040TIP3 OH273511 9.713 9.044 9.919 0.6067 -0.0442 -0.4591 + 6040TIP3 H173512 9.658 8.966 9.910 -0.2799 0.7947 -3.8034 + 6040TIP3 H273513 9.657 9.107 9.964 0.7263 -0.7860 0.7589 + 6041TIP3 OH273514 4.048 11.094 13.649 -0.3372 -0.4014 -1.0531 + 6041TIP3 H173515 4.023 11.147 13.574 1.5893 -2.2831 -3.1760 + 6041TIP3 H273516 4.032 11.004 13.622 0.7124 -1.1569 0.6516 + 6042TIP3 OH273517 10.396 6.325 9.255 -0.1314 0.9626 0.0692 + 6042TIP3 H173518 10.347 6.407 9.263 0.7471 2.1311 -4.0391 + 6042TIP3 H273519 10.483 6.346 9.288 -0.8031 0.5159 2.2922 + 6043TIP3 OH273520 6.203 10.643 13.016 -0.2748 -0.2659 -0.0676 + 6043TIP3 H173521 6.246 10.558 13.006 1.3214 0.6694 -1.9239 + 6043TIP3 H273522 6.120 10.633 12.970 0.0506 -0.7348 -0.5685 + 6044TIP3 OH273523 5.223 5.723 11.379 -0.1307 0.2700 0.3466 + 6044TIP3 H173524 5.225 5.775 11.460 0.7954 0.0946 0.4421 + 6044TIP3 H273525 5.306 5.742 11.336 -2.2691 3.8696 -2.8258 + 6045TIP3 OH273526 7.262 5.354 15.045 -0.3537 0.0674 0.1027 + 6045TIP3 H173527 7.313 5.309 15.112 1.5473 -0.0482 -1.3270 + 6045TIP3 H273528 7.242 5.286 14.981 0.4198 0.7136 -0.8602 + 6046TIP3 OH273529 9.132 9.059 16.276 -0.3859 -0.1770 -0.4739 + 6046TIP3 H173530 9.141 9.146 16.313 0.1190 -0.5009 0.1782 + 6046TIP3 H273531 9.069 9.015 16.333 0.6521 -0.7891 0.2360 + 6047TIP3 OH273532 1.803 1.640 10.284 0.0180 1.1084 0.3894 + 6047TIP3 H173533 1.862 1.600 10.348 0.9609 2.5511 0.4764 + 6047TIP3 H273534 1.825 1.599 10.201 -0.1439 0.3208 0.7346 + 6048TIP3 OH273535 11.684 7.624 8.179 0.0054 0.8155 -0.0942 + 6048TIP3 H173536 11.632 7.650 8.256 0.2796 3.3733 -0.6841 + 6048TIP3 H273537 11.750 7.564 8.214 -0.2628 1.4215 1.5571 + 6049TIP3 OH273538 9.184 2.147 10.063 0.2120 -0.4144 -0.2230 + 6049TIP3 H173539 9.156 2.065 10.023 0.7053 -0.4586 -0.4844 + 6049TIP3 H273540 9.139 2.149 10.148 -0.6826 -0.4139 -0.6872 + 6050TIP3 OH273541 2.304 3.371 10.360 0.0186 0.0900 -0.1207 + 6050TIP3 H173542 2.345 3.394 10.443 -1.7782 -1.1872 1.2179 + 6050TIP3 H273543 2.233 3.435 10.350 -0.2098 -0.1873 -0.2879 + 6051TIP3 OH273544 8.765 1.675 13.061 0.2126 -0.0062 -0.3412 + 6051TIP3 H173545 8.720 1.614 13.119 -2.4589 2.5808 0.5746 + 6051TIP3 H273546 8.853 1.639 13.052 -0.5990 -2.8910 1.6590 + 6052TIP3 OH273547 6.404 4.301 15.328 -0.1930 -0.0964 0.1186 + 6052TIP3 H173548 6.487 4.270 15.364 0.0571 0.7969 0.3396 + 6052TIP3 H273549 6.341 4.291 15.400 0.0304 0.5140 0.4028 + 6053TIP3 OH273550 10.533 3.149 10.106 0.0808 0.0784 -0.3717 + 6053TIP3 H173551 10.551 3.063 10.068 -1.1095 0.4683 -1.9439 + 6053TIP3 H273552 10.501 3.130 10.194 -0.6841 -1.1470 -0.8920 + 6054TIP3 OH273553 11.341 5.836 7.704 -0.6953 -0.4390 -0.3791 + 6054TIP3 H173554 11.352 5.771 7.635 -0.4109 -2.5663 1.5617 + 6054TIP3 H273555 11.430 5.865 7.723 -0.9735 2.7610 -3.1131 + 6055TIP3 OH273556 9.788 3.508 11.714 0.3761 0.4506 -0.3904 + 6055TIP3 H173557 9.725 3.511 11.787 1.6789 -1.1790 0.8704 + 6055TIP3 H273558 9.802 3.600 11.692 0.0955 1.0282 1.5989 + 6056TIP3 OH273559 10.895 9.135 14.658 0.0006 0.4656 -0.5510 + 6056TIP3 H173560 10.891 9.075 14.584 -0.1927 -0.2758 0.0491 + 6056TIP3 H273561 10.971 9.191 14.640 1.4064 -1.2228 -0.1929 + 6057TIP3 OH273562 8.279 1.586 15.430 0.4049 0.1719 -0.1519 + 6057TIP3 H173563 8.233 1.541 15.359 0.7108 1.6541 -1.3412 + 6057TIP3 H273564 8.260 1.679 15.416 1.1224 0.5561 1.2591 + 6058TIP3 OH273565 7.021 1.479 14.388 -0.2319 0.6129 -0.4387 + 6058TIP3 H173566 6.979 1.496 14.472 -1.3500 -0.3726 -0.7721 + 6058TIP3 H273567 7.113 1.463 14.410 -0.7294 -0.8409 0.7688 + 6059TIP3 OH273568 4.883 2.476 7.390 1.2478 0.5791 -0.2195 + 6059TIP3 H173569 4.883 2.384 7.415 0.3175 0.4731 -0.5898 + 6059TIP3 H273570 4.966 2.510 7.424 1.3577 -0.2653 0.3759 + 6060TIP3 OH273571 9.655 11.329 10.532 0.8603 -0.2430 0.5882 + 6060TIP3 H173572 9.652 11.368 10.444 -0.4556 -0.1581 0.6458 + 6060TIP3 H273573 9.748 11.321 10.551 1.1723 0.1815 -0.6212 + 6061TIP3 OH273574 8.432 5.709 10.290 -0.5516 0.3177 -0.0315 + 6061TIP3 H173575 8.488 5.784 10.270 -0.7843 0.6010 0.3713 + 6061TIP3 H273576 8.460 5.681 10.377 0.1009 -0.5865 -0.5159 + 6062TIP3 OH273577 11.071 4.991 14.013 0.4634 0.4857 0.0366 + 6062TIP3 H173578 11.081 5.026 13.924 1.2550 -1.3015 -0.6344 + 6062TIP3 H273579 11.009 4.919 14.003 0.2236 0.5503 1.0255 + 6063TIP3 OH273580 2.781 2.732 14.541 -0.0201 0.0636 -0.0290 + 6063TIP3 H173581 2.851 2.791 14.567 1.0575 -1.0022 -0.4575 + 6063TIP3 H273582 2.821 2.645 14.537 -1.9123 -1.0450 2.1587 + 6064TIP3 OH273583 8.183 10.590 9.806 -0.1820 0.2109 -0.2049 + 6064TIP3 H173584 8.127 10.630 9.739 1.9093 1.5170 -1.2915 + 6064TIP3 H273585 8.225 10.516 9.761 -0.7355 -0.5460 0.4906 + 6065TIP3 OH273586 9.075 2.885 15.608 0.2534 0.6624 -0.2935 + 6065TIP3 H173587 9.026 2.883 15.526 0.2485 -0.9880 -0.2816 + 6065TIP3 H273588 9.010 2.866 15.676 0.5839 0.1613 -0.1095 + 6066TIP3 OH273589 10.867 5.868 9.883 -0.5678 -0.0936 -0.1821 + 6066TIP3 H173590 10.869 5.808 9.958 0.4638 -1.1761 -1.0244 + 6066TIP3 H273591 10.774 5.881 9.864 -0.8374 -2.3931 -0.6854 + 6067TIP3 OH273592 2.246 8.756 11.735 0.5842 0.2519 0.4599 + 6067TIP3 H173593 2.151 8.767 11.728 0.4144 -1.2365 0.0980 + 6067TIP3 H273594 2.275 8.829 11.789 -0.6061 1.4036 -0.4141 + 6068TIP3 OH273595 9.395 3.234 7.925 -0.0931 0.2000 0.0725 + 6068TIP3 H173596 9.334 3.227 7.852 0.0715 0.7959 -0.1312 + 6068TIP3 H273597 9.409 3.144 7.954 1.1984 -0.2419 -1.7467 + 6069TIP3 OH273598 4.114 9.894 8.656 -0.3016 -0.2737 0.5375 + 6069TIP3 H173599 4.075 9.955 8.719 -1.4076 1.7249 -1.9013 + 6069TIP3 H273600 4.042 9.834 8.634 0.0381 -0.8697 1.0200 + 6070TIP3 OH273601 10.718 3.111 10.650 0.5739 0.2173 0.4611 + 6070TIP3 H173602 10.743 3.116 10.742 0.9521 1.0644 0.3210 + 6070TIP3 H273603 10.783 3.164 10.604 -0.2534 0.7262 -0.1589 + 6071TIP3 OH273604 2.043 4.881 8.406 0.5675 -0.4046 0.7322 + 6071TIP3 H173605 2.128 4.841 8.427 0.5470 -0.2328 1.1589 + 6071TIP3 H273606 2.040 4.881 8.310 1.3893 0.2861 0.6899 + 6072TIP3 OH273607 1.464 8.983 11.399 0.4489 -0.0373 0.6832 + 6072TIP3 H173608 1.478 8.896 11.363 2.1847 -0.1948 1.6119 + 6072TIP3 H273609 1.369 8.994 11.400 0.2599 -1.1124 -1.2592 + 6073TIP3 OH273610 7.225 6.704 10.491 0.1909 -0.2396 -0.7944 + 6073TIP3 H173611 7.317 6.677 10.492 0.1790 -0.3313 1.3299 + 6073TIP3 H273612 7.228 6.797 10.470 0.8319 -0.1031 -0.1423 + 6074TIP3 OH273613 2.882 6.107 13.531 -0.0183 0.1284 0.1581 + 6074TIP3 H173614 2.936 6.161 13.474 0.0915 -0.6079 -0.4415 + 6074TIP3 H273615 2.877 6.157 13.613 2.4253 -0.2192 0.6166 + 6075TIP3 OH273616 3.850 9.584 11.360 0.2588 -0.9210 -0.2837 + 6075TIP3 H173617 3.900 9.591 11.441 -1.3858 0.5343 0.6668 + 6075TIP3 H273618 3.771 9.635 11.375 0.0959 -0.1865 -2.9941 + 6076TIP3 OH273619 10.341 8.850 13.748 -0.2845 -0.1455 0.9405 + 6076TIP3 H173620 10.298 8.850 13.662 -4.0815 0.6302 2.6108 + 6076TIP3 H273621 10.424 8.895 13.734 -2.2656 3.1709 -1.7582 + 6077TIP3 OH273622 4.518 10.552 7.823 0.3123 0.3804 -0.6605 + 6077TIP3 H173623 4.493 10.496 7.897 -1.9511 1.0665 -0.8239 + 6077TIP3 H273624 4.521 10.493 7.748 0.7995 -0.0065 -0.3413 + 6078TIP3 OH273625 10.676 1.631 13.357 0.6595 -0.2518 -0.1141 + 6078TIP3 H173626 10.732 1.700 13.320 1.6792 -0.6420 0.6559 + 6078TIP3 H273627 10.642 1.668 13.438 0.7882 -0.4576 0.0364 + 6079TIP3 OH273628 8.026 8.257 14.423 0.2548 0.6461 0.2001 + 6079TIP3 H173629 7.944 8.232 14.465 -0.0571 1.4314 0.0720 + 6079TIP3 H273630 8.090 8.256 14.493 0.2036 -0.2459 0.2491 + 6080TIP3 OH273631 3.168 0.782 10.533 -0.5935 0.1802 0.2692 + 6080TIP3 H173632 3.201 0.699 10.566 -0.7222 -0.3036 -0.7838 + 6080TIP3 H273633 3.186 0.780 10.439 -1.1023 1.1001 0.1357 + 6081TIP3 OH273634 3.152 0.176 15.076 0.0853 -0.1658 0.2659 + 6081TIP3 H173635 3.208 0.234 15.025 -0.8041 0.4446 -0.0491 + 6081TIP3 H273636 3.144 0.096 15.023 1.2590 -0.5664 0.6708 + 6082TIP3 OH273637 4.649 2.526 7.249 0.0518 0.2452 -0.2207 + 6082TIP3 H173638 4.729 2.539 7.298 0.4227 1.6429 -1.1365 + 6082TIP3 H273639 4.657 2.437 7.213 0.5733 -0.1093 0.7398 + 6083TIP3 OH273640 5.483 11.283 13.868 -0.7182 -0.5363 0.1769 + 6083TIP3 H173641 5.511 11.204 13.914 -0.7621 -2.0965 -2.2886 + 6083TIP3 H273642 5.559 11.310 13.817 -1.2660 -0.0768 -0.4217 + 6084TIP3 OH273643 11.244 5.808 8.947 -0.1993 -0.1697 0.4319 + 6084TIP3 H173644 11.183 5.761 9.004 0.0726 -0.6615 0.3215 + 6084TIP3 H273645 11.330 5.791 8.985 -0.1891 1.3175 1.1651 + 6085TIP3 OH273646 3.515 8.787 15.281 -0.0627 -0.2068 0.1876 + 6085TIP3 H173647 3.546 8.713 15.333 -0.4636 -0.6263 -0.1640 + 6085TIP3 H273648 3.567 8.862 15.312 2.0516 -1.0601 -1.0460 + 6086TIP3 OH273649 6.664 8.138 12.700 0.2246 0.0423 0.8148 + 6086TIP3 H173650 6.666 8.160 12.607 1.0461 2.7217 1.3578 + 6086TIP3 H273651 6.751 8.162 12.732 -0.7837 1.5191 2.6803 + 6087TIP3 OH273652 2.992 1.983 14.909 0.4675 0.2250 -0.3023 + 6087TIP3 H173653 2.994 1.901 14.859 -4.1912 0.8206 -1.9576 + 6087TIP3 H273654 2.922 1.970 14.973 -1.0907 3.1152 -1.2559 + 6088TIP3 OH273655 8.800 4.277 13.698 -0.5771 0.5579 0.1935 + 6088TIP3 H173656 8.781 4.358 13.651 0.3261 0.9943 0.5612 + 6088TIP3 H273657 8.884 4.247 13.661 -0.6231 0.0938 0.4605 + 6089TIP3 OH273658 3.415 1.648 15.037 -0.1576 -0.0525 0.1477 + 6089TIP3 H173659 3.438 1.678 14.949 -1.3224 0.0962 -0.1253 + 6089TIP3 H273660 3.462 1.566 15.048 -1.1226 -0.8184 -1.1898 + 6090TIP3 OH273661 3.330 7.545 11.938 -0.4264 -0.7596 -0.3887 + 6090TIP3 H173662 3.268 7.524 11.869 0.6872 1.0470 -2.0518 + 6090TIP3 H273663 3.409 7.497 11.914 -0.2777 -0.7426 0.0626 + 6091TIP3 OH273664 8.353 10.378 11.289 -0.0777 0.9582 0.0537 + 6091TIP3 H173665 8.319 10.427 11.214 0.7704 1.7331 0.1539 + 6091TIP3 H273666 8.344 10.438 11.363 0.9045 0.9404 0.1979 + 6092TIP3 OH273667 5.926 1.807 9.973 0.1884 -0.2976 0.2821 + 6092TIP3 H173668 5.986 1.745 10.016 1.8599 1.5508 0.7784 + 6092TIP3 H273669 5.946 1.798 9.880 0.5382 -0.4137 0.3648 + 6093TIP3 OH273670 0.847 7.297 14.309 -0.5725 0.3895 0.0574 + 6093TIP3 H173671 0.766 7.349 14.301 -0.8319 0.0243 0.2952 + 6093TIP3 H273672 0.821 7.219 14.358 0.3051 1.0810 1.6758 + 6094TIP3 OH273673 5.747 8.343 15.258 -0.2733 -0.6176 0.0278 + 6094TIP3 H173674 5.725 8.350 15.165 0.4735 0.9600 -0.0720 + 6094TIP3 H273675 5.817 8.406 15.270 1.4127 -2.5930 1.1656 + 6095TIP3 OH273676 0.846 7.214 14.030 -0.0372 0.2506 -0.2941 + 6095TIP3 H173677 0.932 7.172 14.016 0.1052 0.4550 -0.0386 + 6095TIP3 H273678 0.858 7.266 14.110 0.0375 1.4457 -1.0697 + 6096TIP3 OH273679 7.777 5.434 10.183 -0.4420 0.3704 -0.1461 + 6096TIP3 H173680 7.852 5.408 10.236 -1.2356 -2.0370 -0.0644 + 6096TIP3 H273681 7.813 5.451 10.096 0.3944 0.9497 0.3045 + 6097TIP3 OH273682 5.521 0.149 9.935 0.2233 0.0678 -0.9425 + 6097TIP3 H173683 5.454 0.211 9.905 -0.6212 -0.7547 -0.8010 + 6097TIP3 H273684 5.515 0.076 9.875 -1.9643 -1.9206 1.4694 + 6098TIP3 OH273685 6.781 1.305 15.083 0.3393 -0.7438 -0.5108 + 6098TIP3 H173686 6.762 1.274 15.172 0.1149 -2.0833 -0.9939 + 6098TIP3 H273687 6.697 1.303 15.039 0.1942 1.2780 -0.3896 + 6099TIP3 OH273688 7.620 2.663 11.415 0.3089 0.2820 -0.3561 + 6099TIP3 H173689 7.679 2.593 11.387 -0.4371 -0.6922 0.4666 + 6099TIP3 H273690 7.663 2.701 11.491 -0.2040 -0.5688 0.3744 + 6100TIP3 OH273691 7.514 9.212 13.868 0.0704 0.7920 0.7413 + 6100TIP3 H173692 7.421 9.208 13.845 0.1637 -1.0174 0.4736 + 6100TIP3 H273693 7.528 9.301 13.898 -1.4019 1.5540 -0.6740 + 6101TIP3 OH273694 7.945 7.029 12.712 0.0646 -0.4071 0.7394 + 6101TIP3 H173695 8.029 7.067 12.741 -0.0559 -0.1516 0.7592 + 6101TIP3 H273696 7.912 7.092 12.648 -0.4614 -0.1455 1.2597 + 6102TIP3 OH273697 1.346 4.906 13.360 0.2715 0.5748 0.0616 + 6102TIP3 H173698 1.283 4.973 13.333 0.1190 0.9478 1.2556 + 6102TIP3 H273699 1.361 4.924 13.453 0.4480 -0.8732 0.3402 + 6103TIP3 OH273700 8.203 5.483 15.203 0.2270 -0.7385 -0.3036 + 6103TIP3 H173701 8.234 5.496 15.293 3.8979 0.5967 -1.5808 + 6103TIP3 H273702 8.153 5.562 15.183 0.2408 -0.5960 0.2113 + 6104TIP3 OH273703 6.470 8.117 14.653 -0.2152 0.3601 0.8255 + 6104TIP3 H173704 6.537 8.179 14.624 0.4019 0.1261 1.7131 + 6104TIP3 H273705 6.415 8.167 14.713 -1.2416 0.7247 -0.3620 + 6105TIP3 OH273706 0.457 5.658 10.818 -0.0345 -0.2694 0.5329 + 6105TIP3 H173707 0.430 5.732 10.764 2.6041 1.5781 1.5699 + 6105TIP3 H273708 0.389 5.651 10.885 -0.3114 1.2330 0.4457 + 6106TIP3 OH273709 4.087 7.512 10.354 -0.0427 -0.0583 0.6078 + 6106TIP3 H173710 4.173 7.529 10.393 -0.1361 2.3687 -0.0496 + 6106TIP3 H273711 4.031 7.487 10.427 0.5471 1.2152 1.5239 + 6107TIP3 OH273712 4.762 3.002 10.351 0.2645 -0.0333 -0.2474 + 6107TIP3 H173713 4.779 3.091 10.322 0.8501 0.8033 2.4064 + 6107TIP3 H273714 4.848 2.966 10.372 -0.0901 -0.7119 0.0937 + 6108TIP3 OH273715 10.790 10.668 15.223 0.4556 0.1208 0.1160 + 6108TIP3 H173716 10.776 10.734 15.291 -1.3334 -0.2170 0.1074 + 6108TIP3 H273717 10.876 10.630 15.244 -0.0241 0.0471 2.1544 + 6109TIP3 OH273718 9.276 11.433 15.259 0.9431 -0.1107 0.0827 + 6109TIP3 H173719 9.340 11.367 15.231 -1.6529 -1.8656 -2.2320 + 6109TIP3 H273720 9.251 11.406 15.347 1.0487 -1.3334 -0.2411 + 6110TIP3 OH273721 2.075 2.719 8.843 -0.0224 -0.1839 -0.5494 + 6110TIP3 H173722 2.096 2.700 8.934 0.0882 -1.1056 -0.7533 + 6110TIP3 H273723 1.989 2.761 8.847 0.7432 1.3989 0.0996 + 6111TIP3 OH273724 9.727 4.754 14.657 0.0905 -0.0338 0.3133 + 6111TIP3 H173725 9.752 4.819 14.723 -1.2341 0.6982 0.1145 + 6111TIP3 H273726 9.644 4.786 14.622 1.2482 0.2002 -2.5022 + 6112TIP3 OH273727 11.468 11.072 9.208 0.2341 -0.0188 0.1854 + 6112TIP3 H173728 11.491 11.107 9.121 0.5172 0.0691 0.2935 + 6112TIP3 H273729 11.546 11.022 9.234 -0.4946 -1.4744 -0.3502 + 6113TIP3 OH273730 6.701 10.219 7.500 0.5569 -0.0758 0.2534 + 6113TIP3 H173731 6.670 10.301 7.461 1.5591 -0.1425 -0.7546 + 6113TIP3 H273732 6.625 10.162 7.499 0.0867 0.5421 0.0944 + 6114TIP3 OH273733 6.241 3.663 8.440 -0.6226 0.0927 -0.3906 + 6114TIP3 H173734 6.184 3.714 8.382 0.8140 1.0580 -1.0113 + 6114TIP3 H273735 6.329 3.678 8.406 0.5777 2.3995 3.2291 + 6115TIP3 OH273736 10.240 7.286 7.799 -0.4502 -0.1930 0.5989 + 6115TIP3 H173737 10.223 7.356 7.735 -0.6391 0.4883 1.3760 + 6115TIP3 H273738 10.182 7.215 7.772 0.2753 -0.3471 -0.6456 + 6116TIP3 OH273739 1.163 9.965 14.647 0.1429 -0.3883 -0.2182 + 6116TIP3 H173740 1.163 9.927 14.559 0.2850 -0.6128 -0.1223 + 6116TIP3 H273741 1.071 9.960 14.675 -0.1531 0.9191 -0.8764 + 6117TIP3 OH273742 3.426 4.193 8.267 0.3919 0.6609 0.4084 + 6117TIP3 H173743 3.489 4.147 8.211 -0.3627 1.0245 -0.7928 + 6117TIP3 H273744 3.447 4.166 8.356 1.4204 -0.2095 -0.0868 + 6118TIP3 OH273745 0.568 3.556 7.955 -0.3489 0.9081 -0.1610 + 6118TIP3 H173746 0.656 3.593 7.948 -0.3063 0.5749 -1.5619 + 6118TIP3 H273747 0.513 3.613 7.901 -0.9414 0.9192 0.4335 + 6119TIP3 OH273748 7.524 2.610 10.771 0.0412 0.5513 0.3702 + 6119TIP3 H173749 7.493 2.684 10.824 1.3781 1.0350 0.5179 + 6119TIP3 H273750 7.515 2.640 10.681 -1.4339 0.0531 0.3300 + 6120TIP3 OH273751 2.475 3.554 14.120 0.1810 0.0205 0.4110 + 6120TIP3 H173752 2.569 3.540 14.132 0.4557 -0.0877 -1.5242 + 6120TIP3 H273753 2.436 3.529 14.203 1.9187 0.7216 1.4959 + 6121TIP3 OH273754 4.790 7.628 8.258 0.0940 0.0425 0.9977 + 6121TIP3 H173755 4.794 7.670 8.172 -1.5078 0.7645 1.2360 + 6121TIP3 H273756 4.848 7.680 8.313 -0.2738 0.7042 0.7773 + 6122TIP3 OH273757 1.320 1.109 10.533 -0.2084 -0.1494 0.0053 + 6122TIP3 H173758 1.261 1.115 10.608 -1.4887 -1.0002 -0.8929 + 6122TIP3 H273759 1.357 1.021 10.538 -0.8131 -0.4622 -0.6939 + 6123TIP3 OH273760 6.087 2.898 10.822 -0.4166 0.0744 0.0538 + 6123TIP3 H173761 6.035 2.820 10.841 -1.4677 1.1677 2.0392 + 6123TIP3 H273762 6.023 2.967 10.808 0.4345 1.4111 2.2868 + 6124TIP3 OH273763 6.450 1.422 12.471 -0.0345 0.5288 -0.0473 + 6124TIP3 H173764 6.355 1.414 12.477 -0.1293 1.2709 -0.4170 + 6124TIP3 H273765 6.482 1.393 12.556 -0.6844 1.5014 0.5490 + 6125TIP3 OH273766 5.047 1.166 10.158 0.6389 0.2105 0.2693 + 6125TIP3 H173767 4.955 1.145 10.176 -0.0296 1.8177 -1.0770 + 6125TIP3 H273768 5.047 1.258 10.133 2.4859 -0.0001 -0.7106 + 6126TIP3 OH273769 7.826 5.413 13.530 -0.1989 0.2958 -0.5122 + 6126TIP3 H173770 7.886 5.343 13.557 -0.3640 0.1275 -0.5838 + 6126TIP3 H273771 7.739 5.375 13.539 -0.2822 0.4431 -0.6986 + 6127TIP3 OH273772 11.229 8.685 12.485 0.1834 -0.2646 0.1340 + 6127TIP3 H173773 11.176 8.761 12.461 -0.9674 -1.0986 -0.0439 + 6127TIP3 H273774 11.206 8.669 12.577 0.5419 -0.3052 0.2162 + 6128TIP3 OH273775 7.538 8.110 11.678 0.4677 -1.4799 -0.5090 + 6128TIP3 H173776 7.488 8.165 11.739 0.7701 -1.6347 -0.1177 + 6128TIP3 H273777 7.602 8.066 11.733 2.8826 0.7492 -1.3120 + 6129TIP3 OH273778 6.779 3.695 10.301 -0.0269 0.2264 0.1468 + 6129TIP3 H173779 6.804 3.659 10.386 -1.4012 -0.8193 0.1447 + 6129TIP3 H273780 6.685 3.677 10.294 0.0569 0.3255 -1.5832 + 6130TIP3 OH273781 3.551 1.518 12.833 0.2157 -0.6685 -0.4874 + 6130TIP3 H173782 3.591 1.572 12.765 -1.4532 1.6445 0.2537 + 6130TIP3 H273783 3.480 1.472 12.788 1.2954 -1.9000 -0.9994 + 6131TIP3 OH273784 7.516 1.985 8.321 0.2087 0.1977 0.7092 + 6131TIP3 H173785 7.571 2.029 8.256 -1.1346 1.0397 0.1176 + 6131TIP3 H273786 7.453 1.935 8.269 -0.2337 0.0475 1.3796 + 6132TIP3 OH273787 3.172 9.202 13.548 0.4776 0.2165 0.2115 + 6132TIP3 H173788 3.087 9.224 13.509 -0.0869 1.7474 2.1303 + 6132TIP3 H273789 3.236 9.236 13.487 -0.2932 -0.0636 -0.7813 + 6133TIP3 OH273790 10.452 10.710 7.697 0.0503 -0.1439 0.3714 + 6133TIP3 H173791 10.480 10.754 7.776 4.2785 0.4111 -1.2101 + 6133TIP3 H273792 10.511 10.635 7.688 0.1321 0.1357 -2.4835 + 6134TIP3 OH273793 0.263 3.411 12.577 0.1601 -0.2596 0.4850 + 6134TIP3 H173794 0.273 3.360 12.657 0.4219 -1.3791 -0.2322 + 6134TIP3 H273795 0.245 3.500 12.607 -0.8509 -0.8668 1.7736 + 6135TIP3 OH273796 4.929 3.997 13.232 0.3104 0.1140 0.1549 + 6135TIP3 H173797 4.932 4.021 13.324 0.0625 0.9330 -0.0345 + 6135TIP3 H273798 4.839 4.016 13.206 0.1129 -1.0146 -0.0311 + 6136TIP3 OH273799 6.529 6.446 14.184 -0.3823 0.8849 -0.3009 + 6136TIP3 H173800 6.534 6.400 14.100 -0.6098 -2.8004 1.4852 + 6136TIP3 H273801 6.603 6.411 14.235 -0.3951 2.8031 1.1550 + 6137TIP3 OH273802 10.629 8.369 15.874 0.0880 -0.1552 1.1343 + 6137TIP3 H173803 10.571 8.442 15.854 0.5389 -0.0372 0.2235 + 6137TIP3 H273804 10.598 8.336 15.959 -0.8832 0.3136 0.9693 + 6138TIP3 OH273805 6.248 9.227 13.462 -0.1302 -0.0080 0.5601 + 6138TIP3 H173806 6.165 9.198 13.500 -0.8465 0.6467 -0.4671 + 6138TIP3 H273807 6.242 9.322 13.461 0.0491 0.0060 -0.7448 + 6139TIP3 OH273808 3.114 9.883 11.308 0.3518 -0.3869 0.2068 + 6139TIP3 H173809 3.141 9.855 11.396 0.4681 0.7850 0.5536 + 6139TIP3 H273810 3.180 9.844 11.250 -0.7682 -2.7686 0.3972 + 6140TIP3 OH273811 3.521 0.746 15.038 -0.4251 0.5413 -0.0094 + 6140TIP3 H173812 3.566 0.666 15.014 1.6216 0.8914 2.2904 + 6140TIP3 H273813 3.434 0.717 15.068 -0.2109 -0.6432 -0.5012 + 6141TIP3 OH273814 11.068 1.800 15.456 0.9172 -0.1287 -0.7253 + 6141TIP3 H173815 11.087 1.722 15.508 -0.8763 0.2884 0.6656 + 6141TIP3 H273816 11.051 1.868 15.520 1.0904 1.0781 -1.9101 + 6142TIP3 OH273817 7.657 3.773 14.160 -0.0740 0.5644 0.2850 + 6142TIP3 H173818 7.659 3.869 14.160 -0.5904 0.6052 -1.1056 + 6142TIP3 H273819 7.696 3.748 14.077 0.9838 -0.4906 1.0715 + 6143TIP3 OH273820 7.463 6.250 13.803 0.6498 0.1420 -0.6097 + 6143TIP3 H173821 7.443 6.198 13.725 0.3713 0.9724 -1.1050 + 6143TIP3 H273822 7.406 6.326 13.796 1.3674 0.7382 -0.1355 + 6144TIP3 OH273823 6.063 0.817 8.399 0.0370 -0.0062 -0.4152 + 6144TIP3 H173824 6.145 0.849 8.362 1.4164 -0.9594 1.6343 + 6144TIP3 H273825 6.008 0.800 8.323 1.4230 1.4494 -1.8178 + 6145TIP3 OH273826 10.668 5.805 12.866 -0.0147 -0.3189 0.4641 + 6145TIP3 H173827 10.613 5.733 12.897 0.6973 -1.4927 -0.8727 + 6145TIP3 H273828 10.607 5.863 12.820 -0.0243 -2.6058 -2.7650 + 6146TIP3 OH273829 1.778 5.893 10.652 -0.0764 -0.5022 -0.6257 + 6146TIP3 H173830 1.822 5.862 10.573 0.7221 -0.2370 -0.2898 + 6146TIP3 H273831 1.740 5.977 10.628 0.4663 -0.2554 -0.6358 + 6147TIP3 OH273832 6.391 6.689 14.136 0.2949 0.3232 0.2645 + 6147TIP3 H173833 6.477 6.661 14.167 0.1208 -1.8873 -1.0433 + 6147TIP3 H273834 6.329 6.646 14.195 0.0735 0.1886 -0.0601 + 6148TIP3 OH273835 1.293 1.714 10.398 -0.1029 -0.4380 -0.0875 + 6148TIP3 H173836 1.291 1.789 10.338 1.0398 -0.3582 -0.0450 + 6148TIP3 H273837 1.378 1.673 10.382 -0.5680 -1.5128 0.1579 + 6149TIP3 OH273838 0.971 1.262 14.064 0.4879 -0.6704 0.2064 + 6149TIP3 H173839 0.980 1.294 14.153 -1.2986 -0.2755 0.2929 + 6149TIP3 H273840 0.947 1.169 14.074 -2.4142 -0.0228 0.3405 + 6150TIP3 OH273841 4.956 3.078 8.461 -0.1495 0.3073 0.1172 + 6150TIP3 H173842 5.041 3.112 8.491 -0.2696 1.2882 -0.6316 + 6150TIP3 H273843 4.892 3.143 8.490 -0.2478 1.4922 -2.4509 + 6151TIP3 OH273844 10.829 5.462 8.882 0.2995 -0.7428 -0.5308 + 6151TIP3 H173845 10.885 5.429 8.812 0.5690 -0.6576 -0.3573 + 6151TIP3 H273846 10.741 5.461 8.844 0.1927 -2.3068 -0.2942 + 6152TIP3 OH273847 3.541 9.805 12.442 0.0332 0.0651 -0.2363 + 6152TIP3 H173848 3.518 9.858 12.519 2.6578 -0.2970 0.9073 + 6152TIP3 H273849 3.462 9.805 12.388 -1.4484 1.5100 1.7899 + 6153TIP3 OH273850 0.580 10.078 9.967 0.7057 -0.3266 0.3693 + 6153TIP3 H173851 0.624 10.145 9.914 0.3582 -0.0054 0.4875 + 6153TIP3 H273852 0.525 10.031 9.904 2.4760 -1.8670 -0.1483 + 6154TIP3 OH273853 7.188 3.816 11.438 0.1089 0.3540 -0.2720 + 6154TIP3 H173854 7.234 3.820 11.522 2.6528 1.4297 -1.5988 + 6154TIP3 H273855 7.201 3.903 11.400 0.7149 -0.6836 -2.5977 + 6155TIP3 OH273856 8.776 0.245 10.942 -0.0366 -0.1304 -0.7478 + 6155TIP3 H173857 8.844 0.306 10.913 0.7611 -0.7669 -0.2285 + 6155TIP3 H273858 8.807 0.211 11.025 -1.0487 -0.3514 -0.4430 + 6156TIP3 OH273859 11.669 4.847 9.402 -0.2313 0.1032 0.1324 + 6156TIP3 H173860 11.574 4.857 9.397 -0.3647 -1.2198 -0.3856 + 6156TIP3 H273861 11.687 4.832 9.495 -0.8281 -1.9649 -0.0319 + 6157TIP3 OH273862 5.894 2.331 14.732 0.1318 0.6211 0.6739 + 6157TIP3 H173863 5.933 2.251 14.696 -0.4603 0.9376 -0.7467 + 6157TIP3 H273864 5.857 2.304 14.816 -2.0556 -1.1932 -0.7587 + 6158TIP3 OH273865 3.499 8.205 11.193 0.1015 0.2742 0.1776 + 6158TIP3 H173866 3.492 8.226 11.287 -0.5362 0.2567 0.1372 + 6158TIP3 H273867 3.409 8.199 11.163 0.2528 2.3239 -0.8995 + 6159TIP3 OH273868 4.756 8.578 9.692 -0.1903 0.4364 0.3569 + 6159TIP3 H173869 4.723 8.608 9.608 2.1468 0.9493 -0.4571 + 6159TIP3 H273870 4.687 8.520 9.726 -1.8234 1.3773 -1.1831 + 6160TIP3 OH273871 8.560 6.074 12.595 -0.0148 -0.2293 -0.3591 + 6160TIP3 H173872 8.568 5.985 12.627 0.6733 0.4161 1.4121 + 6160TIP3 H273873 8.634 6.121 12.635 -0.5806 1.2245 -0.9179 + 6161TIP3 OH273874 7.886 3.597 9.323 -0.2989 0.0617 0.3047 + 6161TIP3 H173875 7.794 3.616 9.341 -0.2942 -0.2527 0.6919 + 6161TIP3 H273876 7.886 3.553 9.238 -0.6982 -1.4782 1.0654 + 6162TIP3 OH273877 10.843 1.839 13.300 -0.0020 -0.4971 0.5970 + 6162TIP3 H173878 10.932 1.819 13.272 -0.1048 0.0745 -0.1542 + 6162TIP3 H273879 10.847 1.930 13.329 -0.4266 -0.3581 0.2194 + 6163TIP3 OH273880 7.084 6.707 13.291 0.0036 -0.0321 -0.1257 + 6163TIP3 H173881 7.127 6.678 13.211 2.6855 2.1154 0.3733 + 6163TIP3 H273882 7.066 6.627 13.339 1.2365 -1.2081 -1.5106 + 6164TIP3 OH273883 4.797 11.242 11.213 0.0262 -0.1053 -0.0779 + 6164TIP3 H173884 4.870 11.303 11.216 0.9647 -1.1942 -0.0195 + 6164TIP3 H273885 4.786 11.212 11.303 0.2618 -0.7905 -0.2679 + 6165TIP3 OH273886 0.398 2.704 14.018 -0.0710 0.2188 -0.6725 + 6165TIP3 H173887 0.385 2.632 13.956 -0.2905 0.8120 -1.3314 + 6165TIP3 H273888 0.492 2.703 14.035 -0.2262 -0.9646 0.2617 + 6166TIP3 OH273889 5.922 8.944 14.844 0.6257 -0.9447 0.5153 + 6166TIP3 H173890 5.938 8.906 14.757 0.7540 -1.2642 0.6812 + 6166TIP3 H273891 5.831 8.975 14.840 1.2141 0.8028 -0.4015 + 6167TIP3 OH273892 11.359 11.574 13.382 -0.4619 -0.1556 0.1325 + 6167TIP3 H173893 11.361 11.669 13.390 0.2940 -0.2667 1.5442 + 6167TIP3 H273894 11.413 11.555 13.305 -1.1840 0.5701 -0.5745 + 6168TIP3 OH273895 2.634 10.718 12.711 -0.2364 0.0631 -0.1839 + 6168TIP3 H173896 2.714 10.771 12.716 -0.9061 1.1011 -0.1442 + 6168TIP3 H273897 2.654 10.652 12.645 0.9909 -0.2955 0.5112 + 6169TIP3 OH273898 9.511 7.953 8.541 -0.5759 -0.5112 -0.5164 + 6169TIP3 H173899 9.431 7.982 8.497 0.7821 0.5767 -2.4179 + 6169TIP3 H273900 9.579 8.012 8.508 0.7152 -0.0549 2.5720 + 6170TIP3 OH273901 2.289 6.889 7.956 -0.1627 -0.0066 -0.7256 + 6170TIP3 H173902 2.299 6.894 7.860 1.2375 2.4742 -0.5435 + 6170TIP3 H273903 2.200 6.921 7.972 0.3600 1.8196 -1.1463 + 6171TIP3 OH273904 9.041 5.680 10.694 0.2682 0.5798 -0.0083 + 6171TIP3 H173905 9.086 5.679 10.609 -0.3672 -0.7309 -0.3546 + 6171TIP3 H273906 8.968 5.740 10.682 0.5204 0.8463 -0.2091 + 6172TIP3 OH273907 2.307 8.978 10.373 -0.0857 0.2939 0.6138 + 6172TIP3 H173908 2.259 9.025 10.304 0.6330 1.5920 0.9713 + 6172TIP3 H273909 2.238 8.942 10.429 -0.6589 0.2433 -0.1012 + 6173TIP3 OH273910 1.580 4.778 11.300 -0.2007 0.3781 0.2736 + 6173TIP3 H173911 1.531 4.855 11.273 0.4060 0.3189 -1.0724 + 6173TIP3 H273912 1.513 4.717 11.330 -1.0459 0.1939 -1.7774 + 6174TIP3 OH273913 5.570 0.542 12.299 0.3816 -0.4422 0.1193 + 6174TIP3 H173914 5.517 0.591 12.362 0.6748 1.6115 -1.1435 + 6174TIP3 H273915 5.507 0.500 12.241 0.0254 1.7080 -1.1634 + 6175TIP3 OH273916 3.767 11.466 11.203 0.1595 -0.0764 0.3626 + 6175TIP3 H173917 3.851 11.497 11.235 0.7596 -1.1212 -0.1331 + 6175TIP3 H273918 3.784 11.439 11.112 -1.1891 1.6363 -0.4732 + 6176TIP3 OH273919 2.810 10.680 9.962 0.1646 -0.3370 0.3056 + 6176TIP3 H173920 2.877 10.676 10.030 -0.5757 -0.3619 1.0520 + 6176TIP3 H273921 2.834 10.612 9.899 1.1892 0.0909 0.2306 + 6177TIP3 OH273922 10.318 1.686 10.495 -0.5423 0.5033 0.2153 + 6177TIP3 H173923 10.379 1.685 10.569 -0.9453 1.7904 0.5885 + 6177TIP3 H273924 10.248 1.745 10.522 -1.3981 -0.0855 -0.6554 + 6178TIP3 OH273925 1.696 3.101 15.292 0.0972 -0.4700 0.2060 + 6178TIP3 H173926 1.620 3.129 15.343 -1.0376 -0.6842 -1.2983 + 6178TIP3 H273927 1.703 3.007 15.308 0.4909 -0.3304 0.8912 + 6179TIP3 OH273928 0.781 3.799 12.703 0.0655 -0.8916 -0.0519 + 6179TIP3 H173929 0.788 3.891 12.678 1.3678 -1.0707 -0.4204 + 6179TIP3 H273930 0.703 3.767 12.657 0.0157 -0.1474 -0.4933 + 6180TIP3 OH273931 8.628 2.596 11.057 0.6144 0.4327 0.5828 + 6180TIP3 H173932 8.581 2.519 11.089 -0.3168 1.2638 1.2502 + 6180TIP3 H273933 8.602 2.667 11.115 0.7093 1.4763 -0.6039 + 6181TIP3 OH273934 9.516 8.855 11.018 0.3935 -0.2302 -0.4161 + 6181TIP3 H173935 9.456 8.799 11.068 0.2916 -0.6594 -1.0111 + 6181TIP3 H273936 9.574 8.793 10.973 1.4633 0.1890 0.3670 + 6182TIP3 OH273937 0.397 3.311 10.845 0.4463 -0.0491 0.2908 + 6182TIP3 H173938 0.409 3.398 10.883 0.1489 -0.2191 0.7916 + 6182TIP3 H273939 0.334 3.325 10.774 0.1551 0.0996 0.5721 + 6183TIP3 OH273940 8.274 9.990 8.588 0.1853 -0.3603 -0.6108 + 6183TIP3 H173941 8.225 9.928 8.641 -0.2662 0.2281 -0.3285 + 6183TIP3 H273942 8.222 10.070 8.590 1.0540 0.2152 -0.4841 + 6184TIP3 OH273943 8.282 3.109 8.636 -0.2895 -0.1205 0.1624 + 6184TIP3 H173944 8.268 3.022 8.599 1.4117 -0.8576 1.1569 + 6184TIP3 H273945 8.373 3.130 8.615 -0.5384 1.2403 0.3236 + 6185TIP3 OH273946 6.335 4.229 8.625 0.1341 0.0440 -0.2791 + 6185TIP3 H173947 6.271 4.161 8.603 -0.7522 -0.2074 2.6978 + 6185TIP3 H273948 6.420 4.184 8.621 -0.1344 -0.4103 -1.2723 + 6186TIP3 OH273949 10.182 5.619 12.053 0.3556 -1.1300 0.1999 + 6186TIP3 H173950 10.098 5.585 12.021 0.7789 -1.6635 -0.3585 + 6186TIP3 H273951 10.186 5.708 12.019 -0.2551 -0.8855 0.7434 + 6187TIP3 OH273952 2.782 5.561 13.353 0.1363 0.1570 -0.2313 + 6187TIP3 H173953 2.808 5.508 13.429 2.3255 1.2617 -0.1260 + 6187TIP3 H273954 2.702 5.520 13.321 0.1603 -1.4307 1.5878 + 6188TIP3 OH273955 3.905 0.756 12.175 0.1313 -0.1392 0.0827 + 6188TIP3 H173956 3.884 0.666 12.202 1.6023 0.2405 2.8349 + 6188TIP3 H273957 3.872 0.811 12.246 -0.9936 1.5977 -1.6798 + 6189TIP3 OH273958 11.321 2.122 7.349 -0.0626 -0.0058 -0.2849 + 6189TIP3 H173959 11.227 2.133 7.358 0.1592 0.8207 1.4376 + 6189TIP3 H273960 11.346 2.063 7.421 0.7819 0.1648 -0.4185 + 6190TIP3 OH273961 9.982 1.402 11.724 0.1276 -0.3903 -0.2012 + 6190TIP3 H173962 10.067 1.437 11.751 -0.4873 0.4484 0.6702 + 6190TIP3 H273963 9.979 1.417 11.630 0.5320 0.4934 -0.0820 + 6191TIP3 OH273964 6.612 1.931 10.414 0.2427 -0.0628 -0.1531 + 6191TIP3 H173965 6.688 1.980 10.384 1.5311 -0.7531 1.7545 + 6191TIP3 H273966 6.649 1.851 10.451 -1.2734 0.0321 1.7448 + 6192TIP3 OH273967 3.551 11.698 12.048 0.0375 0.2594 0.3158 + 6192TIP3 H173968 3.585 11.629 12.105 -1.3217 -0.9912 -0.3201 + 6192TIP3 H273969 3.597 11.686 11.965 1.1991 1.3752 0.7615 + 6193TIP3 OH273970 7.044 6.323 10.691 -0.1447 -0.0143 -0.1227 + 6193TIP3 H173971 6.963 6.275 10.710 -0.1898 -0.0181 -0.3202 + 6193TIP3 H273972 7.015 6.400 10.642 0.2482 -1.7795 -3.4203 + 6194TIP3 OH273973 10.744 10.690 13.219 -0.4716 0.5399 0.0385 + 6194TIP3 H173974 10.762 10.773 13.263 0.3663 0.1424 0.4698 + 6194TIP3 H273975 10.797 10.693 13.139 -1.0772 0.7569 -0.3666 + 6195TIP3 OH273976 10.849 7.256 15.126 0.1428 0.3780 -0.0074 + 6195TIP3 H173977 10.820 7.337 15.084 0.1410 0.3374 -0.0846 + 6195TIP3 H273978 10.913 7.219 15.065 -0.1235 0.1390 -0.1414 + 6196TIP3 OH273979 2.526 8.358 12.072 0.6412 -0.0765 0.7053 + 6196TIP3 H173980 2.464 8.325 12.006 0.0228 0.9088 0.7716 + 6196TIP3 H273981 2.611 8.324 12.044 0.1524 -1.0019 0.3072 + 6197TIP3 OH273982 1.673 4.794 7.641 0.8133 0.0399 -0.7457 + 6197TIP3 H173983 1.728 4.728 7.682 1.1849 0.9561 0.2687 + 6197TIP3 H273984 1.583 4.768 7.663 0.9871 0.2625 0.2863 + 6198TIP3 OH273985 6.123 2.167 10.289 0.4723 -0.0437 0.3217 + 6198TIP3 H173986 6.214 2.157 10.316 0.2322 -0.9997 0.8207 + 6198TIP3 H273987 6.127 2.173 10.193 1.0254 -0.5094 0.3094 + 6199TIP3 OH273988 1.471 8.317 15.453 -0.2746 -0.2427 0.0980 + 6199TIP3 H173989 1.504 8.377 15.386 0.8364 -0.1232 0.7279 + 6199TIP3 H273990 1.518 8.235 15.437 -1.1203 -0.6880 -0.1910 + 6200TIP3 OH273991 1.234 8.405 9.864 -0.0290 0.3321 0.8289 + 6200TIP3 H173992 1.145 8.438 9.881 -0.9534 -1.2491 -0.7013 + 6200TIP3 H273993 1.260 8.364 9.947 -1.5394 -0.8972 0.7474 + 6201TIP3 OH273994 11.578 4.719 10.104 0.5935 0.6357 0.2393 + 6201TIP3 H173995 11.484 4.712 10.117 0.4682 2.6304 0.6701 + 6201TIP3 H273996 11.613 4.635 10.134 -0.8670 0.5633 1.8793 + 6202TIP3 OH273997 10.548 11.275 14.976 0.3770 0.4062 0.2898 + 6202TIP3 H173998 10.527 11.192 15.019 -0.3962 0.2009 -0.4537 + 6202TIP3 H273999 10.496 11.274 14.895 -0.0510 1.8384 0.5148 + 6203TIP3 OH274000 5.069 8.356 12.141 -0.2537 -0.1242 -0.3680 + 6203TIP3 H174001 5.110 8.288 12.089 1.7364 0.9281 -0.2910 + 6203TIP3 H274002 5.084 8.330 12.232 3.5053 1.8304 -0.2047 + 6204TIP3 OH274003 10.812 11.627 8.702 -0.4754 0.1991 0.1229 + 6204TIP3 H174004 10.888 11.683 8.715 0.7732 -1.5821 0.8958 + 6204TIP3 H274005 10.835 11.545 8.746 -2.8474 -0.4007 0.3966 + 6205TIP3 OH274006 4.117 0.615 13.998 -0.1193 0.1893 0.6136 + 6205TIP3 H174007 4.060 0.645 13.926 -0.6027 1.3957 1.4701 + 6205TIP3 H274008 4.130 0.522 13.980 0.9050 0.7012 -1.8140 + 6206TIP3 OH274009 9.517 10.894 8.594 -0.2250 -0.2306 -0.1102 + 6206TIP3 H174010 9.552 10.883 8.506 3.8267 1.3033 1.0377 + 6206TIP3 H274011 9.478 10.981 8.594 1.3424 0.5163 -0.0684 + 6207TIP3 OH274012 5.576 9.130 14.092 0.5703 0.7846 -1.0588 + 6207TIP3 H174013 5.639 9.101 14.026 -0.1092 0.1696 -1.4452 + 6207TIP3 H274014 5.613 9.211 14.127 0.2674 1.8661 -3.1458 + 6208TIP3 OH274015 4.324 0.151 10.425 -0.8665 0.6388 -0.2056 + 6208TIP3 H174016 4.316 0.055 10.422 1.4784 0.3969 -0.5206 + 6208TIP3 H274017 4.237 0.183 10.399 -2.0871 -1.3681 1.1002 + 6209TIP3 OH274018 0.951 2.195 8.035 0.1273 0.4910 -0.1800 + 6209TIP3 H174019 0.981 2.105 8.044 -1.3628 -0.0546 -0.4337 + 6209TIP3 H274020 0.959 2.214 7.941 -0.0053 0.4718 -0.1942 + 6210TIP3 OH274021 7.462 8.328 15.466 -0.1611 0.5202 -0.2865 + 6210TIP3 H174022 7.557 8.343 15.461 -0.2883 1.6052 0.1108 + 6210TIP3 H274023 7.432 8.392 15.531 -1.2918 0.7736 -1.0397 + 6211TIP3 OH274024 5.123 4.152 10.452 -0.0566 0.6411 -0.9212 + 6211TIP3 H174025 5.128 4.214 10.379 1.8344 0.0635 -1.3436 + 6211TIP3 H274026 5.127 4.207 10.530 -3.4055 1.3797 -1.1247 + 6212TIP3 OH274027 0.555 7.062 12.695 -0.0850 0.0905 -0.3045 + 6212TIP3 H174028 0.528 7.066 12.603 -1.1821 0.9257 0.0279 + 6212TIP3 H274029 0.487 7.111 12.742 0.2268 -0.6830 1.0081 + 6213TIP3 OH274030 6.581 0.045 9.158 0.0560 0.2519 -0.1795 + 6213TIP3 H174031 6.564 -0.049 9.146 -0.2050 0.5496 -2.5240 + 6213TIP3 H274032 6.532 0.088 9.088 1.5696 2.0097 -0.2298 + 6214TIP3 OH274033 2.383 9.416 15.232 -0.4622 -0.0260 -0.1686 + 6214TIP3 H174034 2.456 9.362 15.200 0.8256 1.7649 -0.3965 + 6214TIP3 H274035 2.422 9.502 15.247 -2.8637 1.4983 -1.9324 + 6215TIP3 OH274036 6.081 11.130 9.172 -0.2750 0.1131 -0.4060 + 6215TIP3 H174037 6.150 11.185 9.209 0.9928 -1.6539 -0.0137 + 6215TIP3 H274038 6.104 11.122 9.080 -1.5367 1.7361 -0.9104 + 6216TIP3 OH274039 4.841 7.666 15.592 0.1633 -0.2803 -0.0200 + 6216TIP3 H174040 4.772 7.624 15.541 0.9636 -0.6988 -0.7795 + 6216TIP3 H274041 4.911 7.600 15.596 0.0555 -0.3355 1.7704 + 6217TIP3 OH274042 9.404 1.081 9.841 -0.2107 0.2003 0.9000 + 6217TIP3 H174043 9.384 1.170 9.813 1.6975 0.6662 0.8951 + 6217TIP3 H274044 9.500 1.079 9.849 -0.2629 -1.6572 1.5450 + 6218TIP3 OH274045 2.542 9.214 10.571 -0.0650 -0.3157 -0.0238 + 6218TIP3 H174046 2.606 9.156 10.530 -0.1080 -0.4449 0.0881 + 6218TIP3 H274047 2.479 9.154 10.612 -1.0816 -0.2163 -1.3553 + 6219TIP3 OH274048 1.157 1.599 9.843 -0.2043 0.5739 -0.1460 + 6219TIP3 H174049 1.245 1.630 9.822 0.2193 -0.3144 0.2952 + 6219TIP3 H274050 1.116 1.585 9.757 0.1439 0.8006 -0.3539 + 6220TIP3 OH274051 6.988 10.260 7.479 0.0379 -0.0273 -0.7258 + 6220TIP3 H174052 6.991 10.180 7.427 0.7246 0.1752 -1.0075 + 6220TIP3 H274053 6.897 10.288 7.475 -0.3555 -1.1314 -0.0958 + 6221TIP3 OH274054 2.888 7.730 12.596 -0.1307 0.5270 -0.1156 + 6221TIP3 H174055 2.851 7.799 12.651 0.2412 1.1387 -0.6340 + 6221TIP3 H274056 2.978 7.757 12.580 -0.3306 0.5234 -1.3147 + 6222TIP3 OH274057 3.203 6.611 9.156 0.2304 -0.0191 -0.3372 + 6222TIP3 H174058 3.114 6.597 9.186 0.3301 -1.5851 -0.6992 + 6222TIP3 H274059 3.216 6.706 9.163 -1.4267 0.2292 -0.2293 + 6223TIP3 OH274060 4.859 7.690 9.326 0.7849 0.0550 0.2127 + 6223TIP3 H174061 4.872 7.605 9.369 0.7486 0.0623 0.2380 + 6223TIP3 H274062 4.947 7.716 9.299 1.1339 1.0668 2.1679 + 6224TIP3 OH274063 4.975 10.432 14.006 -0.2889 0.0130 -0.1354 + 6224TIP3 H174064 5.057 10.438 13.956 -0.3416 -0.2043 -0.2520 + 6224TIP3 H274065 5.000 10.385 14.086 -0.5586 -1.2933 -0.7786 + 6225TIP3 OH274066 8.399 1.823 10.961 0.2459 -0.7188 -0.2482 + 6225TIP3 H174067 8.339 1.863 10.898 0.6189 -0.2915 -0.3383 + 6225TIP3 H274068 8.475 1.797 10.908 0.6126 -0.2495 0.0404 + 6226TIP3 OH274069 1.246 6.420 7.922 -0.0243 0.2036 -0.2723 + 6226TIP3 H174070 1.157 6.397 7.948 0.2852 -1.2099 -0.4223 + 6226TIP3 H274071 1.238 6.447 7.830 -0.6346 2.3116 0.3423 + 6227TIP3 OH274072 10.915 6.363 7.472 0.0973 -0.2576 0.5200 + 6227TIP3 H174073 10.921 6.298 7.541 -2.9596 1.2189 2.3619 + 6227TIP3 H274074 10.987 6.424 7.490 0.9189 -1.2644 0.7629 + 6228TIP3 OH274075 4.094 9.944 13.316 -0.3573 -0.4077 -0.2475 + 6228TIP3 H174076 4.062 9.969 13.229 0.4556 -0.3677 -0.5415 + 6228TIP3 H274077 4.049 10.003 13.376 -0.1374 0.2756 -0.7369 + 6229TIP3 OH274078 8.285 1.406 14.243 -0.0503 -0.3789 -0.5463 + 6229TIP3 H174079 8.233 1.360 14.309 0.3697 -1.6646 -1.0856 + 6229TIP3 H274080 8.289 1.346 14.168 0.8173 0.3831 -1.1460 + 6230TIP3 OH274081 4.982 9.549 9.166 0.2059 0.4686 0.1739 + 6230TIP3 H174082 4.913 9.541 9.231 -2.3784 0.1380 -2.3941 + 6230TIP3 H274083 4.998 9.643 9.160 -2.6062 0.9479 -1.5316 + 6231TIP3 OH274084 11.526 3.575 8.258 -0.5329 0.1279 0.1948 + 6231TIP3 H174085 11.607 3.553 8.305 0.3059 1.6023 -0.4982 + 6231TIP3 H274086 11.496 3.656 8.299 -1.8147 -0.5290 0.6005 + 6232TIP3 OH274087 6.170 8.049 10.415 -0.4265 0.0767 -0.2942 + 6232TIP3 H174088 6.131 7.963 10.430 -1.2349 0.1018 -1.9356 + 6232TIP3 H274089 6.095 8.108 10.409 0.1173 0.8782 0.6929 + 6233TIP3 OH274090 3.627 9.588 10.120 1.0163 -0.0480 -0.4859 + 6233TIP3 H174091 3.608 9.513 10.063 -1.0897 -1.8156 2.2562 + 6233TIP3 H274092 3.722 9.601 10.112 0.7837 0.2884 -4.7244 + 6234TIP3 OH274093 5.303 3.333 8.730 -0.4507 -0.0606 -0.4099 + 6234TIP3 H174094 5.267 3.419 8.749 -1.4011 -0.6951 0.7928 + 6234TIP3 H274095 5.335 3.301 8.814 -1.6125 -1.5515 -0.4992 + 6235TIP3 OH274096 7.597 3.423 14.401 0.1121 0.2231 -0.3144 + 6235TIP3 H174097 7.680 3.377 14.388 -0.0081 -0.4239 1.0711 + 6235TIP3 H274098 7.623 3.511 14.430 0.3142 0.5024 -1.2943 + 6236TIP3 OH274099 0.616 10.689 10.107 -0.1297 -0.3666 0.9239 + 6236TIP3 H174100 0.560 10.611 10.107 -2.0743 0.9581 1.6134 + 6236TIP3 H274101 0.561 10.758 10.071 2.2945 0.2989 -1.9787 + 6237TIP3 OH274102 6.126 3.769 13.674 -0.4031 0.3100 0.3174 + 6237TIP3 H174103 6.091 3.685 13.643 -2.2061 1.4174 -0.8273 + 6237TIP3 H274104 6.182 3.799 13.602 -1.0470 0.8071 0.0079 + 6238TIP3 OH274105 9.230 4.176 11.981 -0.0687 -0.2271 -0.2459 + 6238TIP3 H174106 9.155 4.233 12.001 -0.8904 -1.1205 -0.6828 + 6238TIP3 H274107 9.232 4.171 11.886 -0.5633 -1.5899 -0.2196 + 6239TIP3 OH274108 0.345 3.873 11.511 -1.0133 -0.0954 -0.2135 + 6239TIP3 H174109 0.419 3.867 11.451 -0.8383 -1.0822 0.0886 + 6239TIP3 H274110 0.367 3.814 11.582 -1.1046 1.2298 0.9683 + 6240TIP3 OH274111 4.483 11.151 10.698 -0.1063 0.1966 -0.4658 + 6240TIP3 H174112 4.492 11.121 10.608 -0.5883 -1.3916 -0.0196 + 6240TIP3 H274113 4.548 11.220 10.708 1.6812 -1.2851 -1.3257 + 6241TIP3 OH274114 7.488 3.446 8.717 -0.1246 -0.1629 -0.0687 + 6241TIP3 H174115 7.427 3.492 8.659 0.8651 -0.2358 -1.1969 + 6241TIP3 H274116 7.570 3.495 8.710 0.4364 -1.0604 0.0849 + 6242TIP3 OH274117 0.166 7.421 13.653 -0.2292 -0.6384 -0.1150 + 6242TIP3 H174118 0.226 7.360 13.696 -1.4149 0.2090 2.9665 + 6242TIP3 H274119 0.083 7.374 13.648 -0.8121 0.1998 1.1110 + 6243TIP3 OH274120 0.747 1.486 12.064 -0.1578 0.2271 0.6354 + 6243TIP3 H174121 0.815 1.462 12.001 -2.4323 1.0044 -2.3644 + 6243TIP3 H274122 0.740 1.410 12.122 2.7938 -0.0838 0.7372 + 6244TIP3 OH274123 7.888 1.026 14.300 -0.4044 0.1266 -0.4338 + 6244TIP3 H174124 7.877 0.931 14.288 -1.7061 0.3669 -1.3251 + 6244TIP3 H274125 7.941 1.033 14.379 0.7613 -1.3687 -1.0270 + 6245TIP3 OH274126 11.694 4.206 11.331 -0.2597 -0.0898 0.2263 + 6245TIP3 H174127 11.727 4.147 11.399 1.1602 1.7202 1.2369 + 6245TIP3 H274128 11.600 4.208 11.344 -0.4550 -2.7087 -0.3960 + 6246TIP3 OH274129 2.107 7.620 15.467 -0.3292 -0.3935 0.3281 + 6246TIP3 H174130 2.028 7.656 15.507 0.5399 1.1962 0.6797 + 6246TIP3 H274131 2.156 7.582 15.541 -0.3032 -0.4784 0.2672 + 6247TIP3 OH274132 0.464 8.014 11.315 -0.3622 0.1927 0.6585 + 6247TIP3 H174133 0.508 7.944 11.363 -1.2544 -0.4724 0.5348 + 6247TIP3 H274134 0.499 8.095 11.353 0.8267 -0.3031 0.6674 + 6248TIP3 OH274135 7.212 4.335 12.058 0.3839 0.7772 0.1593 + 6248TIP3 H174136 7.156 4.371 11.989 -0.2336 0.2244 0.3605 + 6248TIP3 H274137 7.152 4.319 12.131 0.4383 -1.4480 -0.2180 + 6249TIP3 OH274138 8.664 10.702 15.831 -0.5661 -0.0899 0.8535 + 6249TIP3 H174139 8.600 10.672 15.896 -1.0411 -0.9533 -0.0015 + 6249TIP3 H274140 8.675 10.628 15.772 0.8156 0.2407 0.6576 + 6250TIP3 OH274141 11.067 7.212 13.421 0.1305 -0.0714 0.2145 + 6250TIP3 H174142 11.139 7.215 13.484 -0.3846 1.2772 0.7902 + 6250TIP3 H274143 11.094 7.271 13.351 0.1832 -0.6428 -0.2499 + 6251TIP3 OH274144 9.924 3.114 9.455 -0.0870 0.5940 -1.1223 + 6251TIP3 H174145 9.898 3.120 9.363 -0.8514 -0.4789 -0.9950 + 6251TIP3 H274146 9.870 3.179 9.500 0.2216 1.0561 -1.4112 + 6252TIP3 OH274147 7.214 5.521 11.248 -0.1840 0.1842 0.4726 + 6252TIP3 H174148 7.236 5.585 11.316 0.7425 -0.0460 0.3963 + 6252TIP3 H274149 7.130 5.484 11.277 0.3551 -0.1570 1.6871 + 6253TIP3 OH274150 2.059 2.329 8.683 -0.0028 0.1415 -0.2190 + 6253TIP3 H174151 2.013 2.246 8.666 0.5559 -0.4096 0.8502 + 6253TIP3 H274152 2.053 2.340 8.778 1.3663 0.4687 -0.1558 + 6254TIP3 OH274153 11.449 6.273 13.959 0.2898 0.1722 0.4381 + 6254TIP3 H174154 11.383 6.322 14.009 -0.4417 -0.3888 0.0474 + 6254TIP3 H274155 11.466 6.195 14.013 -0.9308 -0.7273 -0.4100 + 6255TIP3 OH274156 2.084 4.489 7.946 -0.1504 -0.0500 0.0089 + 6255TIP3 H174157 2.151 4.426 7.972 0.4625 -0.1961 -1.7761 + 6255TIP3 H274158 2.058 4.461 7.858 -1.7978 0.6397 0.2398 + 6256TIP3 OH274159 8.806 9.455 10.521 0.3437 0.7609 -0.2742 + 6256TIP3 H174160 8.834 9.527 10.464 -0.8172 1.3971 -0.0665 + 6256TIP3 H274161 8.832 9.483 10.609 -0.7026 1.2552 -0.1081 + 6257TIP3 OH274162 9.207 10.568 11.668 0.0946 -0.0814 0.1915 + 6257TIP3 H174163 9.292 10.560 11.713 0.0636 -0.5329 0.1730 + 6257TIP3 H274164 9.210 10.502 11.599 -0.1958 0.0384 0.0630 + 6258TIP3 OH274165 6.152 8.639 9.346 -0.4780 -0.1413 0.3167 + 6258TIP3 H174166 6.241 8.665 9.368 -0.5214 -0.3981 0.8072 + 6258TIP3 H274167 6.151 8.544 9.356 0.0476 -0.5803 -2.7471 + 6259TIP3 OH274168 6.272 4.550 10.470 -0.2585 0.1277 0.0811 + 6259TIP3 H174169 6.325 4.485 10.425 -0.3212 0.4791 -0.5056 + 6259TIP3 H274170 6.300 4.545 10.562 0.4772 0.0095 -0.1488 + 6260TIP3 OH274171 2.688 2.805 8.686 0.8200 -0.1316 0.2310 + 6260TIP3 H174172 2.648 2.783 8.771 1.1263 -0.9591 0.1636 + 6260TIP3 H274173 2.689 2.901 8.685 2.2233 -0.0738 1.8585 + 6261TIP3 OH274174 7.028 1.932 10.927 -0.4867 -0.2301 -0.0847 + 6261TIP3 H174175 6.950 1.912 10.977 -2.4842 1.2671 -2.3757 + 6261TIP3 H274176 6.998 1.939 10.836 1.7898 2.8392 -0.7945 + 6262TIP3 OH274177 7.393 0.446 14.141 -0.5528 -0.1418 0.1388 + 6262TIP3 H174178 7.335 0.497 14.198 -2.0309 -0.4922 -0.9656 + 6262TIP3 H274179 7.393 0.358 14.179 -1.4089 -0.3367 -0.2808 + 6263TIP3 OH274180 6.722 0.189 14.773 0.1369 -0.2216 0.4024 + 6263TIP3 H174181 6.695 0.273 14.737 0.0256 -0.7339 -0.7794 + 6263TIP3 H274182 6.813 0.202 14.799 -0.9557 1.4119 4.0627 + 6264TIP3 OH274183 0.708 4.556 14.628 -0.0524 -0.8438 0.1252 + 6264TIP3 H174184 0.725 4.522 14.716 0.0773 1.3923 1.0503 + 6264TIP3 H274185 0.768 4.509 14.571 1.2049 -1.0410 1.5469 + 6265TIP3 OH274186 9.204 7.780 16.322 -0.1249 -0.0220 -0.8431 + 6265TIP3 H174187 9.298 7.784 16.339 -0.3659 1.8666 0.4729 + 6265TIP3 H274188 9.184 7.687 16.315 1.8996 -0.4502 -1.6581 + 6266TIP3 OH274189 0.142 9.063 14.023 0.6335 -0.2422 0.3707 + 6266TIP3 H174190 0.075 9.019 13.972 -0.4877 -0.0897 1.6677 + 6266TIP3 H274191 0.190 9.117 13.959 -1.5034 0.8967 -0.3602 + 6267TIP3 OH274192 10.928 6.831 8.485 0.1053 -0.3419 0.4816 + 6267TIP3 H174193 10.898 6.921 8.467 0.5523 0.2494 2.4212 + 6267TIP3 H274194 10.871 6.800 8.555 1.4340 -0.6822 1.4497 + 6268TIP3 OH274195 5.975 10.331 13.650 0.1904 0.0898 0.2896 + 6268TIP3 H174196 5.942 10.367 13.733 1.4869 -0.6733 1.1757 + 6268TIP3 H274197 5.908 10.354 13.586 -0.5002 1.3514 1.4017 + 6269TIP3 OH274198 6.573 9.264 17.693 -0.6012 0.0706 0.2805 + 6269TIP3 H174199 6.517 9.305 17.627 1.0374 1.4189 -0.3658 + 6269TIP3 H274200 6.656 9.248 17.647 0.0456 -0.4623 1.5779 + 6270TIP3 OH274201 1.722 1.399 11.529 0.9156 -0.9670 -0.0611 + 6270TIP3 H174202 1.792 1.396 11.594 1.1199 -0.1730 -0.2318 + 6270TIP3 H274203 1.703 1.492 11.519 -2.4752 -1.2086 2.4109 + 6271TIP3 OH274204 6.231 9.952 10.794 0.4838 -0.1896 -0.6028 + 6271TIP3 H174205 6.156 9.994 10.837 -0.0129 1.7405 -3.1010 + 6271TIP3 H274206 6.251 10.009 10.720 2.3316 -2.4025 -1.9463 + 6272TIP3 OH274207 8.670 5.799 13.534 0.0183 -0.0316 0.5983 + 6272TIP3 H174208 8.646 5.836 13.450 -1.0513 0.3722 1.0624 + 6272TIP3 H274209 8.735 5.732 13.514 0.8835 1.0720 -0.3965 + 6273TIP3 OH274210 6.990 9.155 10.207 -0.1944 0.5180 -0.0689 + 6273TIP3 H174211 6.940 9.235 10.222 -0.2704 0.6386 -0.9258 + 6273TIP3 H274212 7.076 9.185 10.177 0.2159 0.2965 0.8242 + 6274TIP3 OH274213 6.138 2.246 10.023 0.8116 0.0307 0.0380 + 6274TIP3 H174214 6.077 2.200 9.964 0.4862 -0.3315 0.6444 + 6274TIP3 H274215 6.210 2.274 9.966 1.3337 -1.7783 -0.2675 + 6275TIP3 OH274216 9.044 10.566 14.564 -0.5106 -0.3542 0.4414 + 6275TIP3 H174217 9.087 10.496 14.515 -0.4251 0.5830 -0.8738 + 6275TIP3 H274218 8.952 10.540 14.569 -0.4706 -0.5870 -0.0084 + 6276TIP3 OH274219 2.192 7.046 13.271 -0.0634 0.2284 0.3908 + 6276TIP3 H174220 2.185 7.002 13.355 -0.7469 -0.7864 -0.1787 + 6276TIP3 H274221 2.105 7.038 13.232 -0.3894 2.5526 0.4761 + 6277TIP3 OH274222 5.373 8.146 9.675 -0.9764 -0.1472 0.0651 + 6277TIP3 H174223 5.437 8.218 9.677 -1.2072 0.0450 0.9073 + 6277TIP3 H274224 5.374 8.116 9.584 -2.4665 2.3814 -0.9181 + 6278TIP3 OH274225 3.425 6.038 14.554 0.5736 0.9227 -0.1063 + 6278TIP3 H174226 3.348 6.061 14.606 -0.9361 -0.3950 -1.6462 + 6278TIP3 H274227 3.492 6.017 14.619 -1.4606 -1.4150 1.3858 + 6279TIP3 OH274228 3.890 4.646 10.443 -0.1137 -0.2970 0.0454 + 6279TIP3 H174229 3.926 4.570 10.488 1.9661 0.7136 0.2136 + 6279TIP3 H274230 3.802 4.657 10.481 -0.2931 -2.3014 0.3194 + 6280TIP3 OH274231 0.870 10.478 14.298 0.0764 0.5536 0.5516 + 6280TIP3 H174232 0.801 10.413 14.285 1.1318 -0.3892 -0.4997 + 6280TIP3 H274233 0.872 10.493 14.393 0.8119 -2.0557 1.0014 + 6281TIP3 OH274234 0.016 3.378 12.118 0.1082 -0.2335 0.6446 + 6281TIP3 H174235 0.092 3.437 12.125 -1.0163 1.5519 -1.2194 + 6281TIP3 H274236 -0.001 3.352 12.209 0.9975 1.9165 1.5104 + 6282TIP3 OH274237 8.051 11.216 12.998 0.2201 0.5966 0.1809 + 6282TIP3 H174238 8.131 11.229 13.050 -0.2596 0.7627 0.8822 + 6282TIP3 H274239 8.082 11.215 12.907 0.8724 1.8828 0.3691 + 6283TIP3 OH274240 0.442 7.486 9.889 -0.2089 0.3000 0.7239 + 6283TIP3 H174241 0.475 7.408 9.842 -0.1273 -0.5627 2.1525 + 6283TIP3 H274242 0.513 7.549 9.881 0.9022 -0.7479 1.8293 + 6284TIP3 OH274243 8.075 1.271 12.234 -0.1432 0.2106 0.0035 + 6284TIP3 H174244 8.137 1.335 12.200 0.2789 0.5817 1.3930 + 6284TIP3 H274245 8.006 1.323 12.276 -0.3065 -0.2206 0.2890 + 6285TIP3 OH274246 7.683 6.347 13.437 0.1687 0.1065 -0.4496 + 6285TIP3 H174247 7.656 6.408 13.506 -1.8744 -0.4518 -0.6877 + 6285TIP3 H274248 7.774 6.371 13.418 1.1788 -0.2866 3.0690 + 6286TIP3 OH274249 0.333 3.899 13.966 -0.7767 0.3252 0.2792 + 6286TIP3 H174250 0.246 3.870 13.993 -0.2479 -1.3063 0.3601 + 6286TIP3 H274251 0.390 3.878 14.041 -0.1831 0.6091 -0.0823 + 6287TIP3 OH274252 2.053 10.716 11.732 -0.7020 0.3177 0.0019 + 6287TIP3 H174253 2.104 10.780 11.681 1.0521 -0.6214 0.5016 + 6287TIP3 H274254 2.020 10.655 11.666 2.2996 -1.4095 -0.0658 + 6288TIP3 OH274255 7.642 6.016 12.086 -0.4534 0.0579 -0.4362 + 6288TIP3 H174256 7.630 6.010 11.991 -0.0817 -0.1285 -0.4733 + 6288TIP3 H274257 7.701 6.090 12.098 -0.4216 0.0194 -0.3574 + 6289TIP3 OH274258 9.631 5.007 15.921 -0.2515 0.3525 0.3759 + 6289TIP3 H174259 9.596 5.054 15.997 0.4275 -0.0836 0.9707 + 6289TIP3 H274260 9.616 4.914 15.941 2.5280 0.0235 1.3668 + 6290TIP3 OH274261 2.841 8.690 15.524 0.4886 0.2156 0.1220 + 6290TIP3 H174262 2.753 8.676 15.557 0.1703 0.8790 -0.4346 + 6290TIP3 H274263 2.870 8.771 15.566 0.1362 0.9848 -1.0741 + 6291TIP3 OH274264 1.320 6.299 10.521 0.3606 0.1033 0.0326 + 6291TIP3 H174265 1.393 6.237 10.531 0.7727 0.5615 -0.0823 + 6291TIP3 H274266 1.315 6.344 10.605 0.0429 -0.1027 0.1252 + 6292TIP3 OH274267 5.417 7.060 12.169 0.4129 -0.4176 0.3590 + 6292TIP3 H174268 5.431 6.971 12.138 1.2940 -0.1766 0.0595 + 6292TIP3 H274269 5.483 7.113 12.124 -0.4010 0.4739 0.1572 + 6293TIP3 OH274270 3.766 6.925 8.090 0.0426 0.2500 0.3324 + 6293TIP3 H174271 3.766 6.987 8.017 1.9073 -1.3747 -1.1419 + 6293TIP3 H274272 3.837 6.955 8.146 3.0197 -2.0573 -1.9068 + 6294TIP3 OH274273 1.258 5.725 10.598 -0.1900 0.3440 0.2347 + 6294TIP3 H174274 1.268 5.692 10.687 -1.0932 -1.7174 -0.3571 + 6294TIP3 H274275 1.277 5.650 10.542 0.9219 1.7384 -1.3709 + 6295TIP3 OH274276 4.902 7.200 9.616 0.0453 -0.4102 0.1207 + 6295TIP3 H174277 4.810 7.178 9.604 0.1712 -0.9985 0.2297 + 6295TIP3 H274278 4.901 7.277 9.674 -0.4193 0.3974 -0.9281 + 6296TIP3 OH274279 4.985 3.266 14.774 -0.7723 0.2779 -0.6249 + 6296TIP3 H174280 4.933 3.185 14.770 -1.4146 0.7035 -1.0973 + 6296TIP3 H274281 5.025 3.264 14.861 0.1129 -1.0924 -1.0229 + 6297TIP3 OH274282 7.247 9.297 15.966 0.0156 0.4041 -0.3114 + 6297TIP3 H174283 7.267 9.340 15.883 1.9515 1.1280 0.4748 + 6297TIP3 H274284 7.173 9.240 15.946 -0.2307 1.3425 -2.2733 + 6298TIP3 OH274285 6.163 1.479 9.261 -0.8066 -0.1386 -0.3853 + 6298TIP3 H174286 6.128 1.557 9.304 1.0645 0.6667 -0.2227 + 6298TIP3 H274287 6.087 1.421 9.250 -2.2035 1.5809 -0.2779 + 6299TIP3 OH274288 5.633 8.267 15.516 -0.5362 0.1652 -0.4043 + 6299TIP3 H174289 5.671 8.259 15.429 0.4179 0.9040 -0.0691 + 6299TIP3 H274290 5.681 8.339 15.557 -2.3254 1.1647 0.0298 + 6300TIP3 OH274291 4.151 4.598 13.905 0.0170 -0.0525 -0.0856 + 6300TIP3 H174292 4.192 4.676 13.867 0.2363 0.4826 1.2279 + 6300TIP3 H274293 4.064 4.595 13.867 -0.2340 1.2189 0.3706 + 6301TIP3 OH274294 1.737 4.766 13.409 0.1761 0.2951 -0.2148 + 6301TIP3 H174295 1.692 4.714 13.343 -2.4592 -0.1318 1.7812 + 6301TIP3 H274296 1.720 4.857 13.383 -1.0475 0.1326 -0.0271 + 6302TIP3 OH274297 0.535 1.705 13.830 -0.1260 -0.1687 -0.0189 + 6302TIP3 H174298 0.483 1.709 13.749 -0.0019 0.2170 -0.0862 + 6302TIP3 H274299 0.525 1.792 13.868 -0.5120 -0.4799 0.5945 + 6303TIP3 OH274300 0.799 1.927 13.851 0.0374 0.2225 -0.2037 + 6303TIP3 H174301 0.778 1.933 13.944 -0.1901 -1.1281 -0.1428 + 6303TIP3 H274302 0.767 2.009 13.813 1.5421 1.5049 1.1419 + 6304TIP3 OH274303 5.887 6.261 8.615 0.0729 -0.5997 0.5068 + 6304TIP3 H174304 5.967 6.212 8.633 0.4867 0.2880 1.1181 + 6304TIP3 H274305 5.904 6.349 8.648 -1.0638 -0.3311 0.4190 + 6305TIP3 OH274306 3.061 6.230 15.352 -0.5997 0.2994 0.2691 + 6305TIP3 H174307 2.967 6.224 15.333 -0.1170 -1.0264 -2.2328 + 6305TIP3 H274308 3.102 6.170 15.289 1.8902 0.2420 1.7847 + 6306TIP3 OH274309 5.644 9.064 9.679 -0.4327 0.0240 0.4790 + 6306TIP3 H174310 5.669 9.118 9.754 3.5754 -0.0237 -0.6094 + 6306TIP3 H274311 5.693 8.982 9.691 0.6821 0.1926 -2.3252 + 6307TIP3 OH274312 0.693 2.040 8.243 -0.6524 0.2646 -0.3416 + 6307TIP3 H174313 0.715 2.010 8.155 0.0485 -1.9521 0.5016 + 6307TIP3 H274314 0.648 2.123 8.230 1.8951 1.4489 -2.6190 + 6308TIP3 OH274315 2.350 4.576 14.198 -0.0539 -0.0314 -0.1340 + 6308TIP3 H174316 2.350 4.588 14.103 -0.2580 0.9453 -0.0229 + 6308TIP3 H274317 2.280 4.514 14.214 -0.7283 0.6051 -0.5427 + 6309TIP3 OH274318 4.459 5.472 11.157 -0.1138 0.2396 -0.3639 + 6309TIP3 H174319 4.464 5.412 11.083 0.6563 -1.1847 0.7840 + 6309TIP3 H274320 4.545 5.514 11.160 -0.4769 1.0236 -0.8568 + 6310TIP3 OH274321 3.499 5.517 9.091 0.1433 0.4986 -0.1514 + 6310TIP3 H174322 3.462 5.514 9.003 -0.1425 2.0455 -0.0986 + 6310TIP3 H274323 3.424 5.525 9.149 0.2981 -0.9594 0.3021 + 6311TIP3 OH274324 0.063 6.534 14.541 0.0660 -0.5297 0.2749 + 6311TIP3 H174325 0.132 6.468 14.540 -0.5482 -1.1842 0.0608 + 6311TIP3 H274326 0.010 6.513 14.618 0.9625 0.9042 1.3426 + 6312TIP3 OH274327 10.905 3.507 15.433 -0.5102 0.1823 0.5337 + 6312TIP3 H174328 10.868 3.581 15.385 -1.7451 -0.2231 0.8023 + 6312TIP3 H274329 10.965 3.546 15.497 -0.4625 0.8756 0.0690 + 6313TIP3 OH274330 11.113 10.562 9.083 -0.1046 0.0123 -0.4265 + 6313TIP3 H174331 11.203 10.575 9.054 -0.5423 1.2734 -1.3439 + 6313TIP3 H274332 11.062 10.563 9.002 -1.1920 1.7976 0.2277 + 6314TIP3 OH274333 9.978 7.018 7.062 0.7772 -0.0945 0.3960 + 6314TIP3 H174334 10.028 6.984 7.136 0.5595 -0.1756 0.5091 + 6314TIP3 H274335 10.030 6.995 6.985 2.6912 2.8776 0.6744 + 6315TIP3 OH274336 4.582 3.828 10.926 0.5063 0.1557 -0.0385 + 6315TIP3 H174337 4.604 3.743 10.964 -0.4932 -0.6198 -1.1243 + 6315TIP3 H274338 4.639 3.836 10.850 -1.0964 -0.7343 -1.4093 + 6316TIP3 OH274339 4.978 4.287 11.888 0.0219 -0.0261 -0.5850 + 6316TIP3 H174340 4.953 4.209 11.938 -1.3108 1.1590 0.6916 + 6316TIP3 H274341 4.913 4.293 11.818 -1.0531 0.9065 0.4303 + 6317TIP3 OH274342 10.172 4.118 15.442 -0.4441 0.6483 0.0976 + 6317TIP3 H174343 10.102 4.060 15.474 2.0458 -2.0289 1.2018 + 6317TIP3 H274344 10.218 4.146 15.521 0.4515 1.3228 -0.6372 + 6318TIP3 OH274345 8.742 2.469 10.824 0.1390 0.0685 0.0360 + 6318TIP3 H174346 8.824 2.519 10.822 0.1428 0.0389 -1.1079 + 6318TIP3 H274347 8.710 2.479 10.914 0.9198 0.8543 0.2404 + 6319TIP3 OH274348 8.756 8.495 14.970 0.2217 -0.4887 0.2254 + 6319TIP3 H174349 8.794 8.432 14.909 0.6378 -0.3336 0.3189 + 6319TIP3 H274350 8.793 8.580 14.943 -0.8588 -0.1780 -0.3326 + 6320TIP3 OH274351 11.125 8.056 13.851 -0.1700 -0.0211 -0.4571 + 6320TIP3 H174352 11.182 7.982 13.873 -0.8895 -0.3108 0.5405 + 6320TIP3 H274353 11.139 8.071 13.757 2.3504 0.6523 -0.0309 + 6321TIP3 OH274354 1.280 8.182 13.607 0.2100 0.0166 0.2437 + 6321TIP3 H174355 1.325 8.261 13.638 1.1476 -0.9425 1.4292 + 6321TIP3 H274356 1.293 8.118 13.677 -0.6198 -1.1732 -0.6461 + 6322TIP3 OH274357 3.446 7.637 15.513 -0.6271 0.3210 -0.0260 + 6322TIP3 H174358 3.474 7.547 15.527 -0.2738 0.4638 0.2086 + 6322TIP3 H274359 3.509 7.690 15.562 -1.2506 0.6554 0.4416 + 6323TIP3 OH274360 9.172 10.671 13.462 0.0379 -0.4711 -0.4341 + 6323TIP3 H174361 9.248 10.727 13.446 0.1738 -1.0075 -1.7632 + 6323TIP3 H274362 9.203 10.607 13.527 -0.5441 1.7862 2.2303 + 6324TIP3 OH274363 2.858 10.619 9.423 -0.2553 -0.4176 -0.3882 + 6324TIP3 H174364 2.808 10.655 9.497 1.4464 2.0197 -0.2920 + 6324TIP3 H274365 2.862 10.691 9.360 2.8570 -0.5241 -0.4726 + 6325TIP3 OH274366 5.145 1.349 12.889 -0.0740 0.2700 -0.3782 + 6325TIP3 H174367 5.104 1.408 12.827 -0.4462 -1.3101 -1.7019 + 6325TIP3 H274368 5.086 1.274 12.894 0.4719 -0.1026 1.1051 + 6326TIP3 OH274369 4.547 7.608 11.143 -0.3563 -0.5328 -0.5025 + 6326TIP3 H174370 4.561 7.513 11.139 2.8091 -0.1645 -0.8771 + 6326TIP3 H274371 4.634 7.645 11.133 -1.3704 2.4373 0.6478 + 6327TIP3 OH274372 10.871 10.553 7.496 0.0870 -0.0955 0.2024 + 6327TIP3 H174373 10.920 10.473 7.512 -1.1607 -0.8703 0.2687 + 6327TIP3 H274374 10.886 10.607 7.574 1.7562 0.1947 -0.2871 + 6328TIP3 OH274375 9.320 3.283 13.888 0.5920 -0.0082 -0.0875 + 6328TIP3 H174376 9.366 3.359 13.854 -1.2357 0.1029 -2.6303 + 6328TIP3 H274377 9.229 3.296 13.861 0.3259 -3.4311 -1.3702 + 6329TIP3 OH274378 11.590 4.774 8.713 -0.0843 0.1247 -0.0891 + 6329TIP3 H174379 11.621 4.737 8.796 -2.5997 1.1605 1.4610 + 6329TIP3 H274380 11.571 4.698 8.658 2.7922 -0.5580 -0.2774 + 6330TIP3 OH274381 8.752 7.347 8.004 0.4908 -0.0746 0.3493 + 6330TIP3 H174382 8.720 7.416 7.946 0.2260 -1.8767 -1.7621 + 6330TIP3 H274383 8.676 7.290 8.018 -0.5282 1.9448 5.3663 + 6331TIP3 OH274384 6.572 0.201 15.536 -0.1716 -0.2196 -0.2812 + 6331TIP3 H174385 6.488 0.157 15.553 -1.0876 0.9856 -1.3931 + 6331TIP3 H274386 6.555 0.293 15.557 0.7698 0.0939 -0.8550 + 6332TIP3 OH274387 4.848 1.424 9.633 -0.0344 0.6847 0.2417 + 6332TIP3 H174388 4.779 1.488 9.654 -0.6462 0.6231 -1.4391 + 6332TIP3 H274389 4.801 1.348 9.599 0.8547 1.5119 -3.2401 + 6333TIP3 OH274390 4.714 7.284 13.635 0.4986 0.2208 -0.1749 + 6333TIP3 H174391 4.787 7.232 13.600 1.0284 0.3502 0.6898 + 6333TIP3 H274392 4.755 7.367 13.661 0.2783 -0.0927 1.3020 + 6334TIP3 OH274393 10.719 10.481 15.025 -0.1750 0.5705 0.6871 + 6334TIP3 H174394 10.737 10.543 15.096 -0.0200 3.5372 -1.7681 + 6334TIP3 H274395 10.800 10.477 14.975 -0.8512 0.0549 -0.4041 + 6335TIP3 OH274396 10.774 8.389 12.188 -0.2806 -0.5865 0.1371 + 6335TIP3 H174397 10.700 8.401 12.128 0.7945 1.3128 -0.8973 + 6335TIP3 H274398 10.734 8.387 12.275 -1.4585 2.2905 -0.2446 + 6336TIP3 OH274399 2.214 0.038 13.731 -0.2667 -0.0418 -0.0410 + 6336TIP3 H174400 2.257 -0.048 13.727 1.7537 0.8727 0.4609 + 6336TIP3 H274401 2.211 0.059 13.825 -0.5700 0.5142 -0.1685 + 6337TIP3 OH274402 0.180 0.743 12.139 0.0874 0.4092 -0.5171 + 6337TIP3 H174403 0.182 0.672 12.204 0.8045 1.1099 0.2603 + 6337TIP3 H274404 0.151 0.701 12.058 0.5021 -0.7708 -0.0804 + 6338TIP3 OH274405 0.162 9.576 14.758 -0.1777 0.6422 -0.4285 + 6338TIP3 H174406 0.220 9.652 14.756 2.7710 -1.3926 0.2314 + 6338TIP3 H274407 0.154 9.549 14.666 -0.6334 1.3158 -0.5882 + 6339TIP3 OH274408 11.189 6.520 9.737 0.5304 -0.0068 -0.2959 + 6339TIP3 H174409 11.110 6.551 9.693 -0.0009 -0.4342 0.3393 + 6339TIP3 H274410 11.211 6.590 9.799 -0.6808 -0.8573 1.1526 + 6340TIP3 OH274411 8.641 11.602 13.016 -0.3678 0.2646 0.3769 + 6340TIP3 H174412 8.649 11.668 13.085 2.8199 0.7381 -0.2859 + 6340TIP3 H274413 8.649 11.518 13.063 -0.8439 0.4711 0.8382 + 6341TIP3 OH274414 11.149 10.517 10.243 -0.0028 -0.0704 -0.2994 + 6341TIP3 H174415 11.234 10.476 10.262 -0.2774 -0.6263 -0.2395 + 6341TIP3 H274416 11.096 10.446 10.205 0.1728 0.7176 -2.1672 + 6342TIP3 OH274417 5.418 8.240 15.219 -0.8114 0.5712 -0.4504 + 6342TIP3 H174418 5.481 8.304 15.253 1.6231 -1.4463 -0.8810 + 6342TIP3 H274419 5.452 8.216 15.133 -1.9744 -0.8677 -0.5434 + 6343TIP3 OH274420 0.148 0.311 14.612 -0.5045 0.1824 0.1186 + 6343TIP3 H174421 0.054 0.322 14.595 -0.5057 -1.0242 -0.7933 + 6343TIP3 H274422 0.160 0.216 14.616 0.3254 0.3359 2.4268 + 6344TIP3 OH274423 6.568 8.756 10.964 0.3467 -0.0385 -0.5307 + 6344TIP3 H174424 6.567 8.716 10.877 -0.1002 -0.3094 -0.4031 + 6344TIP3 H274425 6.569 8.682 11.024 0.7824 0.1496 -0.3032 + 6345TIP3 OH274426 0.401 7.356 7.622 0.8588 0.4209 0.0330 + 6345TIP3 H174427 0.483 7.319 7.655 1.1952 1.9395 1.0098 + 6345TIP3 H274428 0.385 7.310 7.540 1.9196 -0.9222 0.5465 + 6346TIP3 OH274429 2.523 0.351 8.809 -0.3268 -0.6022 0.7119 + 6346TIP3 H174430 2.446 0.295 8.808 -0.0705 -1.0381 -1.5256 + 6346TIP3 H274431 2.490 0.438 8.788 -0.4118 -0.4490 1.4828 + 6347TIP3 OH274432 7.695 8.558 14.388 0.4597 0.3847 -0.0594 + 6347TIP3 H174433 7.692 8.527 14.479 -1.4447 -0.3385 -0.3134 + 6347TIP3 H274434 7.785 8.545 14.361 0.3345 -2.8214 0.6286 + 6348TIP3 OH274435 8.549 4.055 12.930 -0.8024 0.6563 0.6260 + 6348TIP3 H174436 8.567 4.147 12.909 0.9064 -0.0696 -1.4929 + 6348TIP3 H274437 8.622 4.028 12.985 -0.6431 0.2528 0.2212 + 6349TIP3 OH274438 0.489 5.202 11.886 0.1834 0.7501 -0.5386 + 6349TIP3 H174439 0.491 5.242 11.799 -0.1323 -1.3791 -1.5979 + 6349TIP3 H274440 0.397 5.202 11.910 -0.0122 -0.5152 -1.1781 + 6350TIP3 OH274441 6.268 5.827 10.360 -0.2087 0.0574 -0.1146 + 6350TIP3 H174442 6.337 5.770 10.326 -0.2196 0.3988 -0.7235 + 6350TIP3 H274443 6.313 5.891 10.415 -0.2709 -0.9395 1.1292 + 6351TIP3 OH274444 3.674 3.674 8.405 -0.4850 0.1667 0.2359 + 6351TIP3 H174445 3.694 3.627 8.325 -3.6251 0.3660 -0.7689 + 6351TIP3 H274446 3.711 3.761 8.391 0.5640 -0.3296 -0.1949 + 6352TIP3 OH274447 8.222 3.387 10.493 0.1740 0.1740 -0.0523 + 6352TIP3 H174448 8.295 3.447 10.508 -0.2750 0.8432 -0.4859 + 6352TIP3 H274449 8.259 3.300 10.507 1.3904 0.4092 -1.6050 + 6353TIP3 OH274450 6.916 10.539 10.556 -0.0126 -0.2988 -0.2651 + 6353TIP3 H174451 6.983 10.483 10.597 1.0280 0.2290 -1.1910 + 6353TIP3 H274452 6.853 10.477 10.520 0.5936 -0.8548 -0.3966 + 6354TIP3 OH274453 0.682 7.775 14.355 0.3764 -0.1557 0.0828 + 6354TIP3 H174454 0.655 7.865 14.339 -0.7119 -0.3753 0.6207 + 6354TIP3 H274455 0.626 7.722 14.300 -0.0514 -0.5946 0.9209 + 6355TIP3 OH274456 5.862 0.814 9.277 -0.4560 -0.4693 0.0149 + 6355TIP3 H174457 5.916 0.788 9.353 1.2926 1.6219 -0.4161 + 6355TIP3 H274458 5.925 0.850 9.215 -2.2098 0.6234 -1.1938 + 6356TIP3 OH274459 5.875 8.068 12.206 -0.2374 0.5576 -0.0024 + 6356TIP3 H174460 5.823 7.988 12.212 0.0916 0.3295 -0.1857 + 6356TIP3 H274461 5.939 8.050 12.137 1.2089 0.1942 1.3855 + 6357TIP3 OH274462 6.899 4.735 13.234 0.0918 0.6384 -0.2470 + 6357TIP3 H174463 6.852 4.815 13.211 -0.6560 0.3794 0.3552 + 6357TIP3 H274464 6.918 4.694 13.149 -0.8430 0.7126 -0.5113 + 6358TIP3 OH274465 9.679 0.200 9.723 -0.3539 -0.1231 0.2443 + 6358TIP3 H174466 9.670 0.109 9.693 -0.2543 -0.0259 -0.0801 + 6358TIP3 H274467 9.596 0.241 9.697 -0.3042 -0.0616 0.1877 + 6359TIP3 OH274468 9.884 10.219 13.845 0.0502 0.2910 -0.1780 + 6359TIP3 H174469 9.955 10.282 13.861 0.3077 -0.4704 2.0458 + 6359TIP3 H274470 9.888 10.159 13.920 -2.3694 -0.3274 -0.4624 + 6360TIP3 OH274471 10.450 10.998 9.116 -0.8181 -0.0928 -0.0943 + 6360TIP3 H174472 10.451 10.902 9.115 -1.2666 -0.1250 1.0723 + 6360TIP3 H274473 10.538 11.023 9.144 -1.3765 -0.2488 1.9432 + 6361TIP3 OH274474 11.187 7.093 8.256 0.3980 -0.0549 -0.2225 + 6361TIP3 H174475 11.198 7.026 8.325 0.4856 -0.3462 -0.5189 + 6361TIP3 H274476 11.196 7.045 8.174 -3.3432 -0.4746 -0.5763 + 6362TIP3 OH274477 4.737 4.808 12.409 -0.1132 -0.1096 -0.1869 + 6362TIP3 H174478 4.762 4.873 12.343 -1.5077 1.0572 0.3684 + 6362TIP3 H274479 4.674 4.854 12.464 1.1460 -0.9858 2.1060 + 6363TIP3 OH274480 2.334 9.132 11.324 -0.0905 -0.2878 0.1937 + 6363TIP3 H174481 2.279 9.062 11.358 -2.2134 1.0054 -0.3636 + 6363TIP3 H274482 2.378 9.167 11.401 -0.2924 -1.1589 0.7201 + 6364TIP3 OH274483 9.606 11.524 13.690 0.6822 0.0724 -0.7734 + 6364TIP3 H174484 9.602 11.488 13.601 -1.3527 0.5397 -0.9101 + 6364TIP3 H274485 9.578 11.615 13.680 2.0295 0.6218 0.1420 + 6365TIP3 OH274486 5.532 5.083 10.532 0.0412 -0.3432 -0.3409 + 6365TIP3 H174487 5.477 5.111 10.605 -2.1292 -1.0039 -1.6396 + 6365TIP3 H274488 5.596 5.023 10.572 -1.0117 -0.5991 1.0280 + 6366TIP3 OH274489 11.226 7.668 13.055 -0.2581 -0.3667 0.4535 + 6366TIP3 H174490 11.153 7.659 12.995 0.5050 -0.9588 -0.4165 + 6366TIP3 H274491 11.225 7.760 13.081 -0.2650 0.0431 -0.9234 + 6367TIP3 OH274492 4.031 0.120 10.459 0.1031 -0.2726 -0.0498 + 6367TIP3 H174493 4.027 0.156 10.548 2.5779 0.2639 -0.0798 + 6367TIP3 H274494 3.993 0.188 10.404 -0.9791 -0.3902 0.5359 + 6368TIP3 OH274495 9.899 3.674 8.595 -0.0564 -0.6351 -0.1543 + 6368TIP3 H174496 9.820 3.626 8.621 0.0991 -0.9916 -0.3292 + 6368TIP3 H274497 9.897 3.753 8.649 -0.9802 -0.2165 -0.7700 + 6369TIP3 OH274498 10.830 1.788 8.025 -0.1105 -0.0923 0.0738 + 6369TIP3 H174499 10.848 1.753 7.937 -2.6942 -0.3058 -0.4489 + 6369TIP3 H274500 10.748 1.835 8.016 0.2859 1.1114 2.1132 + 6370TIP3 OH274501 9.893 4.314 13.195 -0.8173 0.5006 0.5724 + 6370TIP3 H174502 9.831 4.302 13.123 1.2859 0.9040 -1.4263 + 6370TIP3 H274503 9.905 4.408 13.201 -0.8757 0.4610 1.3866 + 6371TIP3 OH274504 10.783 6.235 13.509 0.3626 -0.2829 -0.2544 + 6371TIP3 H174505 10.868 6.269 13.539 0.5528 -1.0718 0.1220 + 6371TIP3 H274506 10.719 6.291 13.553 0.6759 1.6190 -2.0953 + 6372TIP3 OH274507 5.999 5.203 12.779 -0.4022 -0.6279 0.4328 + 6372TIP3 H174508 6.019 5.208 12.686 0.0215 2.5841 0.5634 + 6372TIP3 H274509 6.055 5.134 12.813 -0.5580 -1.8469 -1.6677 + 6373TIP3 OH274510 10.522 1.002 14.594 -0.0728 -0.0945 0.1944 + 6373TIP3 H174511 10.452 0.969 14.651 0.1234 -2.3568 -0.7283 + 6373TIP3 H274512 10.529 1.095 14.615 -0.9486 -0.5351 2.8084 + 6374TIP3 OH274513 5.299 5.137 15.810 -0.3163 -0.2992 0.1921 + 6374TIP3 H174514 5.258 5.204 15.864 0.9041 0.9234 -0.3354 + 6374TIP3 H274515 5.263 5.151 15.722 -0.1630 -0.4184 0.1087 + 6375TIP3 OH274516 8.364 7.354 11.095 0.0309 0.2722 -0.3393 + 6375TIP3 H174517 8.441 7.340 11.149 -0.4836 0.1725 0.3763 + 6375TIP3 H274518 8.396 7.406 11.021 0.9977 -0.6871 -0.6113 + 6376TIP3 OH274519 5.586 9.069 13.626 0.2496 -0.2246 -0.2037 + 6376TIP3 H174520 5.495 9.044 13.642 0.1919 -0.1519 -0.4145 + 6376TIP3 H274521 5.630 8.986 13.608 0.6917 -0.5418 2.0353 + 6377TIP3 OH274522 6.369 5.911 14.221 0.7756 0.3366 0.0317 + 6377TIP3 H174523 6.380 5.857 14.299 0.2218 1.0597 0.6187 + 6377TIP3 H274524 6.345 5.849 14.152 -0.2940 -0.1129 0.7924 + 6378TIP3 OH274525 9.984 11.512 15.032 -0.2922 0.5791 0.4442 + 6378TIP3 H174526 10.061 11.483 15.080 -0.2981 0.6801 0.5125 + 6378TIP3 H274527 9.940 11.430 15.007 0.0250 0.5093 0.0986 + 6379TIP3 OH274528 7.647 1.004 12.147 0.0431 0.3221 0.2592 + 6379TIP3 H174529 7.743 0.998 12.153 -0.0667 -2.1727 0.4046 + 6379TIP3 H274530 7.625 0.957 12.067 -1.1516 -0.5850 1.0834 + 6380TIP3 OH274531 7.826 4.291 14.084 0.1087 -0.0495 0.4439 + 6380TIP3 H174532 7.861 4.368 14.040 0.9517 -1.5826 -1.7696 + 6380TIP3 H274533 7.897 4.262 14.141 0.6659 -0.4128 -0.4073 + 6381TIP3 OH274534 9.703 5.334 13.700 -0.1156 -0.0010 0.0090 + 6381TIP3 H174535 9.726 5.243 13.720 -0.2384 -0.4126 -1.5546 + 6381TIP3 H274536 9.642 5.327 13.626 -0.9771 1.3129 0.5682 + 6382TIP3 OH274537 10.995 4.518 10.070 0.2349 -0.0507 -0.0426 + 6382TIP3 H174538 10.961 4.432 10.046 -1.1647 0.0730 1.3535 + 6382TIP3 H274539 11.084 4.519 10.034 0.5981 -2.4045 0.5885 + 6383TIP3 OH274540 5.803 7.578 14.289 -0.2652 -0.2810 -0.0164 + 6383TIP3 H174541 5.708 7.567 14.297 -0.0885 -1.2830 0.8908 + 6383TIP3 H274542 5.840 7.499 14.329 0.9300 -0.7734 -1.9645 + 6384TIP3 OH274543 2.956 2.947 7.805 -0.8240 0.2513 0.6259 + 6384TIP3 H174544 2.973 2.867 7.754 -0.0365 1.0740 -0.4532 + 6384TIP3 H274545 2.910 2.916 7.883 -1.3897 -1.1419 -0.2199 + 6385TIP3 OH274546 1.196 8.922 12.297 0.1122 -0.5937 -0.3876 + 6385TIP3 H174547 1.129 8.966 12.246 0.2218 -1.5808 -1.4285 + 6385TIP3 H274548 1.243 8.868 12.233 1.0421 -0.9331 0.5520 + 6386TIP3 OH274549 9.461 7.707 7.389 0.1362 -0.3156 -0.0310 + 6386TIP3 H174550 9.398 7.665 7.331 -1.0708 0.5624 0.6206 + 6386TIP3 H274551 9.546 7.675 7.358 -0.4761 -0.1487 -2.0590 + 6387TIP3 OH274552 2.226 0.451 9.804 0.2779 0.0568 0.0869 + 6387TIP3 H174553 2.312 0.431 9.767 -0.3328 -1.6175 -0.5197 + 6387TIP3 H274554 2.227 0.546 9.817 2.2310 0.0624 0.1657 + 6388TIP3 OH274555 0.848 0.140 13.168 -0.0457 -0.5523 0.2252 + 6388TIP3 H174556 0.843 0.234 13.180 0.1253 -0.6107 0.7948 + 6388TIP3 H274557 0.786 0.121 13.097 1.6464 0.2843 -1.5999 + 6389TIP3 OH274558 11.322 6.307 8.399 -0.6619 -0.0798 -0.1322 + 6389TIP3 H174559 11.310 6.282 8.491 0.9843 0.4426 0.2675 + 6389TIP3 H274560 11.370 6.233 8.360 -0.9853 -0.1122 -0.4791 + 6390TIP3 OH274561 4.590 3.221 14.822 -0.7485 -0.0644 -0.0743 + 6390TIP3 H174562 4.617 3.263 14.740 0.5204 -0.7431 -0.0197 + 6390TIP3 H274563 4.495 3.222 14.818 -0.7187 0.4004 -1.3101 + 6391TIP3 OH274564 11.280 5.087 13.564 0.0620 -0.1807 -0.0041 + 6391TIP3 H174565 11.266 4.994 13.549 1.2831 -0.2716 -0.7786 + 6391TIP3 H274566 11.344 5.112 13.497 0.6178 0.9559 0.9226 + 6392TIP3 OH274567 10.691 2.832 10.385 0.7089 0.2435 -0.0449 + 6392TIP3 H174568 10.636 2.879 10.322 0.1769 1.6699 1.4032 + 6392TIP3 H274569 10.641 2.753 10.406 0.9665 -0.3248 -1.4895 + 6393TIP3 OH274570 11.340 4.249 8.023 0.8300 -0.4865 0.0891 + 6393TIP3 H174571 11.358 4.189 8.095 -2.3111 0.4014 1.7863 + 6393TIP3 H274572 11.301 4.193 7.955 0.7692 -0.8453 0.4160 + 6394TIP3 OH274573 1.021 9.392 11.065 0.2664 0.0369 0.4537 + 6394TIP3 H174574 0.974 9.475 11.065 2.4701 1.3536 0.3098 + 6394TIP3 H274575 0.971 9.336 11.125 0.7671 2.7000 3.6521 + 6395TIP3 OH274576 1.803 5.550 9.285 -0.0966 0.0495 -0.1093 + 6395TIP3 H174577 1.860 5.620 9.317 0.6971 -0.5610 -0.1342 + 6395TIP3 H274578 1.810 5.555 9.189 1.1953 -0.9985 -0.1095 + 6396TIP3 OH274579 5.783 8.923 13.309 -0.0726 -0.4825 0.3013 + 6396TIP3 H174580 5.828 8.986 13.254 1.3623 -2.2148 -0.6147 + 6396TIP3 H274581 5.842 8.908 13.383 -0.6526 -0.3576 0.8004 + 6397TIP3 OH274582 5.679 1.031 12.357 -0.1469 0.5510 0.3586 + 6397TIP3 H174583 5.684 1.066 12.267 2.2346 0.9499 0.5637 + 6397TIP3 H274584 5.600 0.978 12.358 -1.2026 1.9522 -1.4522 + 6398TIP3 OH274585 2.164 4.377 9.180 -0.0660 0.0938 -0.8436 + 6398TIP3 H174586 2.129 4.315 9.244 2.5023 0.6922 1.3264 + 6398TIP3 H274587 2.124 4.460 9.203 0.4381 0.2013 -0.3230 + 6399TIP3 OH274588 9.029 6.560 9.618 -0.0017 -0.2835 -0.3750 + 6399TIP3 H174589 8.956 6.539 9.676 1.0311 -1.0885 0.6937 + 6399TIP3 H274590 9.014 6.650 9.591 -0.3295 0.2562 1.4672 + 6400TIP3 OH274591 0.526 6.212 12.478 -0.3647 0.0185 -0.2249 + 6400TIP3 H174592 0.450 6.272 12.477 -0.8609 -0.6090 -0.8451 + 6400TIP3 H274593 0.526 6.177 12.568 -1.7243 -1.0874 -0.6089 + 6401TIP3 OH274594 4.908 2.027 8.756 0.3498 -0.6660 -0.2819 + 6401TIP3 H174595 4.880 1.999 8.668 0.9775 -0.5339 -0.5297 + 6401TIP3 H274596 4.849 1.981 8.815 -0.2916 -0.5087 -0.7836 + 6402TIP3 OH274597 5.780 4.226 10.094 -0.2453 0.1328 -0.5583 + 6402TIP3 H174598 5.701 4.172 10.082 -0.1859 0.2020 -1.2913 + 6402TIP3 H274599 5.823 4.225 10.009 0.6062 0.0218 -0.1384 + 6403TIP3 OH274600 10.260 8.754 15.603 -0.3892 0.3731 -0.0652 + 6403TIP3 H174601 10.339 8.797 15.636 0.7883 -1.3555 -0.5206 + 6403TIP3 H274602 10.196 8.764 15.673 0.7185 0.4742 0.9612 + 6404TIP3 OH274603 7.061 3.445 11.984 -0.1284 -0.4047 -0.2735 + 6404TIP3 H174604 7.084 3.385 12.055 3.0672 -2.2799 -2.6024 + 6404TIP3 H274605 6.980 3.409 11.947 -0.9049 -0.3721 1.3134 + 6405TIP3 OH274606 6.348 5.545 14.847 -0.1336 0.2746 -0.3684 + 6405TIP3 H174607 6.406 5.494 14.904 0.4962 -0.2494 -1.4542 + 6405TIP3 H274608 6.266 5.552 14.896 -0.2037 -1.6749 -0.1473 + 6406TIP3 OH274609 6.856 3.491 14.667 0.3530 -0.1597 -0.4482 + 6406TIP3 H174610 6.905 3.568 14.639 -0.1330 1.2729 2.3158 + 6406TIP3 H274611 6.771 3.499 14.623 -0.1615 1.6455 0.7773 + 6407TIP3 OH274612 4.313 10.630 15.476 -0.0428 0.3457 -0.2640 + 6407TIP3 H174613 4.378 10.597 15.414 0.2053 -0.2372 0.2897 + 6407TIP3 H274614 4.290 10.554 15.529 -0.4253 0.7795 0.2044 + 6408TIP3 OH274615 2.945 1.412 10.003 -0.4330 0.3582 0.4498 + 6408TIP3 H174616 3.005 1.342 9.978 -0.7300 -0.1848 1.2135 + 6408TIP3 H274617 2.959 1.422 10.097 -1.7300 0.0294 0.6976 + 6409TIP3 OH274618 4.381 3.588 10.097 0.0140 0.3564 -0.3328 + 6409TIP3 H174619 4.420 3.641 10.166 0.3233 0.4180 -0.5506 + 6409TIP3 H274620 4.287 3.602 10.105 0.0693 0.5986 -0.1166 + 6410TIP3 OH274621 2.054 10.553 9.142 0.1373 0.5078 0.3607 + 6410TIP3 H174622 2.007 10.472 9.121 1.7729 -0.3905 -0.0172 + 6410TIP3 H274623 2.004 10.592 9.214 -0.3054 -1.2009 1.0354 + 6411TIP3 OH274624 4.082 1.348 9.512 -0.3338 -0.5273 0.1650 + 6411TIP3 H174625 4.115 1.424 9.463 -0.7443 -0.3400 0.1683 + 6411TIP3 H274626 4.084 1.276 9.448 -0.3085 -0.4234 0.0470 + 6412TIP3 OH274627 8.291 10.971 12.998 -0.2133 0.5475 -0.1461 + 6412TIP3 H174628 8.347 10.893 13.005 0.7960 1.3001 0.4043 + 6412TIP3 H274629 8.210 10.938 12.958 -0.3978 -1.0738 1.3972 + 6413TIP3 OH274630 2.846 2.037 7.945 -0.4864 0.1181 0.5375 + 6413TIP3 H174631 2.891 2.111 7.985 -1.3504 0.4616 0.8989 + 6413TIP3 H274632 2.913 1.968 7.941 0.5334 1.1349 -0.4941 + 6414TIP3 OH274633 4.155 0.833 13.154 0.0128 -0.1007 0.0644 + 6414TIP3 H174634 4.128 0.876 13.073 -0.4146 0.7416 0.6369 + 6414TIP3 H274635 4.152 0.902 13.220 4.7588 0.4795 0.0276 + 6415TIP3 OH274636 4.872 10.141 11.824 0.1284 -0.3251 -0.0895 + 6415TIP3 H174637 4.824 10.113 11.902 -1.6898 0.6925 -0.7587 + 6415TIP3 H274638 4.939 10.200 11.857 -0.8218 0.3511 0.7093 + 6416TIP3 OH274639 5.122 2.951 12.138 0.2792 0.4969 -0.0856 + 6416TIP3 H174640 5.033 2.917 12.143 1.1627 -1.8442 1.4707 + 6416TIP3 H274641 5.172 2.881 12.096 1.5105 1.4887 -0.3202 + 6417TIP3 OH274642 1.976 11.438 11.657 0.4232 0.1314 0.4160 + 6417TIP3 H174643 1.980 11.483 11.742 2.4620 -0.4244 0.6666 + 6417TIP3 H274644 1.946 11.349 11.679 -2.5182 0.9344 0.0544 + 6418TIP3 OH274645 0.676 3.748 10.594 -0.2131 0.2607 -0.0255 + 6418TIP3 H174646 0.672 3.655 10.615 -1.6569 0.5268 1.0988 + 6418TIP3 H274647 0.685 3.791 10.680 0.8237 1.1474 -0.5565 + 6419TIP3 OH274648 2.845 6.934 9.754 0.0155 0.0197 0.2459 + 6419TIP3 H174649 2.931 6.893 9.760 1.1602 2.0606 -0.8919 + 6419TIP3 H274650 2.840 6.993 9.829 -0.0652 0.4261 -0.0696 + 6420TIP3 OH274651 1.162 2.347 13.106 0.2166 -0.6001 -0.4224 + 6420TIP3 H174652 1.229 2.333 13.039 -0.2184 0.4259 -1.0973 + 6420TIP3 H274653 1.211 2.357 13.187 0.7779 -1.4278 -0.6417 + 6421TIP3 OH274654 6.779 6.379 14.313 0.0725 -0.1373 0.0268 + 6421TIP3 H174655 6.818 6.346 14.395 -1.4215 -0.5734 0.5978 + 6421TIP3 H274656 6.797 6.310 14.249 0.6092 -0.1295 0.1644 + 6422TIP3 OH274657 8.207 8.533 12.729 0.1020 -0.1012 0.6778 + 6422TIP3 H174658 8.137 8.529 12.795 0.0055 2.1551 0.7841 + 6422TIP3 H274659 8.278 8.580 12.773 0.8338 -0.3957 -0.1757 + 6423TIP3 OH274660 8.700 1.629 8.421 0.2052 -0.6002 -0.0020 + 6423TIP3 H174661 8.659 1.661 8.501 -0.2623 -2.7756 0.7039 + 6423TIP3 H274662 8.743 1.706 8.383 -0.3282 0.6764 1.8484 + 6424TIP3 OH274663 8.910 6.857 8.644 -0.4028 0.4317 0.5747 + 6424TIP3 H174664 8.877 6.942 8.674 1.7841 1.4235 0.4089 + 6424TIP3 H274665 8.902 6.860 8.549 -0.6024 0.3398 0.5897 + 6425TIP3 OH274666 3.394 1.791 14.782 0.0596 -0.1146 0.4185 + 6425TIP3 H174667 3.389 1.864 14.721 -0.6571 0.0414 0.6517 + 6425TIP3 H274668 3.410 1.714 14.727 -1.3865 -0.0975 -0.0805 + 6426TIP3 OH274669 10.298 8.275 12.106 0.1698 0.4337 0.5223 + 6426TIP3 H174670 10.216 8.324 12.112 -1.3061 -1.7509 -0.4785 + 6426TIP3 H274671 10.288 8.205 12.171 -0.2869 -1.8027 -1.7712 + 6427TIP3 OH274672 10.858 3.804 11.584 0.6904 0.2445 -0.6453 + 6427TIP3 H174673 10.818 3.866 11.646 0.6685 -0.6003 0.2205 + 6427TIP3 H274674 10.920 3.754 11.637 1.4366 0.1840 -1.5482 + 6428TIP3 OH274675 8.149 9.229 12.022 -0.0736 -0.2522 -0.4313 + 6428TIP3 H174676 8.220 9.216 11.960 -0.6911 -0.2747 -1.1567 + 6428TIP3 H274677 8.134 9.142 12.060 0.0165 -0.3308 -0.5751 + 6429TIP3 OH274678 4.799 1.786 14.133 0.0177 -0.5866 0.0288 + 6429TIP3 H174679 4.853 1.864 14.126 -1.1112 0.0880 -3.0378 + 6429TIP3 H274680 4.788 1.771 14.227 1.0497 2.3673 0.7078 + 6430TIP3 OH274681 3.783 0.737 13.092 0.0605 0.4247 -0.2458 + 6430TIP3 H174682 3.817 0.825 13.075 1.4920 -0.4210 -2.2109 + 6430TIP3 H274683 3.736 0.713 13.012 -1.1035 -0.2719 0.6120 + 6431TIP3 OH274684 3.968 1.414 12.169 -0.0021 -0.3544 -0.2640 + 6431TIP3 H174685 3.919 1.487 12.207 -0.9013 -1.1734 0.2144 + 6431TIP3 H274686 3.995 1.445 12.083 -0.9806 0.2942 -0.3558 + 6432TIP3 OH274687 6.587 8.454 12.752 0.6788 0.3710 -0.2338 + 6432TIP3 H174688 6.531 8.381 12.778 0.0698 1.1836 0.8056 + 6432TIP3 H274689 6.632 8.479 12.833 0.3881 1.5563 -0.4211 + 6433TIP3 OH274690 0.324 10.647 10.549 -0.0933 -0.4111 0.2051 + 6433TIP3 H174691 0.325 10.707 10.624 2.3033 -1.7182 1.3328 + 6433TIP3 H274692 0.234 10.613 10.548 -0.2340 -0.3178 2.5086 + 6434TIP3 OH274693 5.745 6.096 14.127 0.2285 0.3219 0.9673 + 6434TIP3 H174694 5.717 6.009 14.100 -1.6779 1.8262 -2.5184 + 6434TIP3 H274695 5.674 6.128 14.182 -0.4998 0.6925 -0.1595 + 6435TIP3 OH274696 0.161 4.496 9.536 0.3214 -0.1855 -0.7194 + 6435TIP3 H174697 0.137 4.483 9.628 2.7259 -1.4343 -0.1793 + 6435TIP3 H274698 0.250 4.532 9.539 0.2362 0.2698 -2.5647 + 6436TIP3 OH274699 11.143 4.004 8.087 -0.0484 0.3089 0.1943 + 6436TIP3 H174700 11.163 4.012 7.994 -0.8025 -0.5542 -0.0603 + 6436TIP3 H274701 11.097 4.085 8.109 0.7523 0.8286 -0.0031 + 6437TIP3 OH274702 2.565 0.652 9.591 0.3571 0.7382 -0.0129 + 6437TIP3 H174703 2.493 0.689 9.642 0.1214 -0.5706 0.6399 + 6437TIP3 H274704 2.539 0.562 9.573 1.4158 0.5264 -0.5774 + 6438TIP3 OH274705 1.785 2.388 11.590 0.0797 -0.0300 -0.3277 + 6438TIP3 H174706 1.851 2.404 11.657 0.7869 0.1894 -1.0652 + 6438TIP3 H274707 1.758 2.297 11.604 -0.4594 0.2921 0.8334 + 6439TIP3 OH274708 8.517 2.548 8.791 -0.2656 -0.2016 -0.2571 + 6439TIP3 H174709 8.491 2.639 8.779 -2.1059 -0.9970 -3.0267 + 6439TIP3 H274710 8.610 2.546 8.767 0.2062 1.1403 1.2805 + 6440TIP3 OH274711 3.089 5.640 12.894 -0.1045 0.9241 -0.4698 + 6440TIP3 H174712 2.995 5.653 12.903 -0.5799 0.4112 -3.5486 + 6440TIP3 H274713 3.100 5.546 12.881 0.5960 1.1588 -1.8042 + 6441TIP3 OH274714 11.554 9.198 14.807 0.3357 0.0467 0.0751 + 6441TIP3 H174715 11.642 9.233 14.796 -0.2907 1.3726 -1.0529 + 6441TIP3 H274716 11.500 9.276 14.823 -0.8778 -0.5526 -0.9312 + 6442TIP3 OH274717 6.334 1.650 9.896 0.6503 -0.3727 -0.6439 + 6442TIP3 H174718 6.336 1.639 9.991 0.8807 1.2708 -0.4282 + 6442TIP3 H274719 6.270 1.719 9.881 4.6859 3.7272 -1.0893 + 6443TIP3 OH274720 5.066 1.889 16.776 -0.3012 -0.0380 0.1257 + 6443TIP3 H174721 5.057 1.841 16.694 -0.6777 -0.8175 0.6115 + 6443TIP3 H274722 5.135 1.843 16.823 0.1628 0.6236 0.1018 + 6444TIP3 OH274723 11.667 5.647 8.805 0.7789 0.3097 -0.0296 + 6444TIP3 H174724 11.702 5.609 8.725 0.6477 0.7311 -0.2951 + 6444TIP3 H274725 11.715 5.604 8.876 -0.5028 -1.5418 -0.2245 + 6445TIP3 OH274726 4.955 0.995 15.100 0.7847 -0.1819 0.1655 + 6445TIP3 H174727 4.927 1.030 15.015 -0.0251 -1.2210 -0.0118 + 6445TIP3 H274728 4.935 0.901 15.095 0.3785 -0.1957 1.6487 + 6446TIP3 OH274729 5.696 0.251 12.122 -0.7417 0.2597 0.1454 + 6446TIP3 H174730 5.748 0.316 12.075 -0.2481 -0.7384 -0.7581 + 6446TIP3 H274731 5.615 0.296 12.145 -0.7445 0.9789 -1.1564 + 6447TIP3 OH274732 10.875 4.119 7.792 -0.2795 -0.6652 0.4683 + 6447TIP3 H174733 10.917 4.197 7.827 -1.8014 0.5444 -0.2850 + 6447TIP3 H274734 10.911 4.110 7.704 0.2289 -1.1060 0.7115 + 6448TIP3 OH274735 9.449 7.393 15.743 -0.1142 -0.0848 -0.1070 + 6448TIP3 H174736 9.483 7.483 15.746 -1.5842 0.6689 -2.5163 + 6448TIP3 H274737 9.417 7.376 15.831 1.5966 1.1474 0.8053 + 6449TIP3 OH274738 6.894 8.158 11.956 0.4520 -0.4659 0.5477 + 6449TIP3 H174739 6.875 8.219 11.885 0.2841 -0.5601 0.5124 + 6449TIP3 H274740 6.906 8.073 11.913 -0.9150 -0.7841 0.7508 + 6450TIP3 OH274741 2.630 7.323 14.272 0.0657 0.9123 0.7692 + 6450TIP3 H174742 2.552 7.276 14.304 1.0083 -0.6698 0.8825 + 6450TIP3 H274743 2.602 7.363 14.190 -0.6476 -0.3810 0.3484 + 6451TIP3 OH274744 1.977 10.479 13.928 0.1203 -0.1013 0.0578 + 6451TIP3 H174745 2.005 10.554 13.981 -0.9821 0.0595 0.4494 + 6451TIP3 H274746 1.883 10.494 13.915 -0.2377 -1.7060 0.6213 + 6452TIP3 OH274747 2.310 3.330 11.527 0.0790 0.2305 0.5512 + 6452TIP3 H174748 2.268 3.279 11.458 0.3085 -0.2440 0.7614 + 6452TIP3 H274749 2.337 3.411 11.483 -0.2113 0.1401 0.1991 + 6453TIP3 OH274750 4.150 1.284 15.615 -0.1853 0.2376 -0.0152 + 6453TIP3 H174751 4.056 1.269 15.607 -0.2467 0.8454 -0.4883 + 6453TIP3 H274752 4.158 1.352 15.682 0.0494 -1.2144 1.5322 + 6454TIP3 OH274753 6.135 7.113 11.490 -0.2251 -0.1557 -0.1229 + 6454TIP3 H174754 6.219 7.090 11.449 0.6559 2.0465 0.2867 + 6454TIP3 H274755 6.102 7.185 11.437 -0.7600 0.4636 1.0171 + 6455TIP3 OH274756 6.168 9.457 14.094 0.5293 0.1029 -0.2760 + 6455TIP3 H174757 6.077 9.432 14.077 0.0554 0.8977 0.9727 + 6455TIP3 H274758 6.169 9.552 14.086 1.0324 0.1839 0.6131 + 6456TIP3 OH274759 9.750 0.725 10.238 0.0943 -0.0251 0.3508 + 6456TIP3 H174760 9.767 0.631 10.242 -0.0973 -0.0391 0.9272 + 6456TIP3 H274761 9.832 0.766 10.265 0.7457 0.0300 -1.5537 + 6457TIP3 OH274762 0.266 8.048 12.936 0.1002 -0.0192 0.1186 + 6457TIP3 H174763 0.247 7.977 12.875 0.8469 -0.6907 0.6316 + 6457TIP3 H274764 0.182 8.066 12.979 -0.7131 1.2636 -1.8681 + 6458TIP3 OH274765 3.078 10.909 9.498 -0.0912 -0.3008 -0.0583 + 6458TIP3 H174766 3.100 10.975 9.565 -0.9924 1.1211 -1.0949 + 6458TIP3 H274767 3.115 10.828 9.531 -0.5976 0.3296 2.2202 + 6459TIP3 OH274768 5.465 3.606 12.427 -0.2848 -0.0318 -0.4927 + 6459TIP3 H174769 5.534 3.671 12.423 0.7900 -1.1645 -1.3978 + 6459TIP3 H274770 5.509 3.523 12.410 -1.2751 -1.2709 2.3948 + 6460TIP3 OH274771 2.437 5.899 12.536 -0.2629 0.1922 0.2127 + 6460TIP3 H174772 2.435 5.927 12.444 1.4444 1.1604 0.4226 + 6460TIP3 H274773 2.381 5.821 12.539 -0.4001 0.1745 -1.6321 + 6461TIP3 OH274774 10.962 1.922 15.683 -0.0793 -0.2015 -0.1600 + 6461TIP3 H174775 10.969 1.920 15.779 -1.0571 -0.8834 -0.0918 + 6461TIP3 H274776 10.930 2.010 15.663 1.6653 0.5164 -0.0021 + 6462TIP3 OH274777 10.409 8.671 10.143 -0.2147 0.4566 0.0928 + 6462TIP3 H174778 10.386 8.753 10.098 -0.9753 0.2203 0.0451 + 6462TIP3 H274779 10.336 8.655 10.203 -0.2972 -0.4486 -0.2464 + 6463TIP3 OH274780 4.935 10.340 14.508 0.3137 0.2499 -0.4705 + 6463TIP3 H174781 4.946 10.249 14.535 -0.7750 0.5596 1.2081 + 6463TIP3 H274782 4.871 10.337 14.437 -0.3912 -0.2494 0.1674 + 6464TIP3 OH274783 4.461 7.046 13.469 0.3582 -0.4286 0.1549 + 6464TIP3 H174784 4.500 7.089 13.393 -1.5523 0.0288 -0.6318 + 6464TIP3 H274785 4.532 6.994 13.507 1.7689 0.5773 -0.9977 + 6465TIP3 OH274786 6.040 9.513 8.787 0.0625 0.1172 0.0164 + 6465TIP3 H174787 6.025 9.567 8.710 -2.3864 -2.4091 -1.4780 + 6465TIP3 H274788 6.105 9.449 8.760 -0.6781 -0.6750 0.0658 + 6466TIP3 OH274789 9.331 4.475 10.533 -0.0664 -0.0863 0.2413 + 6466TIP3 H174790 9.272 4.402 10.516 -1.0736 0.5138 0.9578 + 6466TIP3 H274791 9.318 4.534 10.459 1.6552 -1.1487 -0.9586 + 6467TIP3 OH274792 3.221 8.055 12.457 0.2086 -0.4068 0.0774 + 6467TIP3 H174793 3.316 8.054 12.445 0.2446 1.8215 -0.2578 + 6467TIP3 H274794 3.209 8.096 12.543 -0.4488 -2.7091 1.1722 + 6468TIP3 OH274795 7.144 10.019 13.168 0.6905 0.6534 0.0595 + 6468TIP3 H174796 7.157 9.991 13.078 -0.3133 1.5242 -0.3742 + 6468TIP3 H274797 7.187 10.104 13.174 -0.0860 1.0518 0.1158 + 6469TIP3 OH274798 2.156 10.135 10.155 -0.7331 0.4833 0.3512 + 6469TIP3 H174799 2.116 10.200 10.213 -0.5498 0.6068 0.3409 + 6469TIP3 H274800 2.250 10.148 10.167 -0.6774 1.2174 -0.7448 + 6470TIP3 OH274801 0.965 7.816 8.216 0.4197 0.2099 0.0617 + 6470TIP3 H174802 1.060 7.809 8.206 0.3548 -0.2650 -0.3114 + 6470TIP3 H274803 0.939 7.885 8.155 0.2509 -1.3884 -1.7831 + 6471TIP3 OH274804 1.443 8.452 12.788 0.1103 -0.5473 0.5281 + 6471TIP3 H174805 1.445 8.380 12.725 0.3584 0.6237 -0.8555 + 6471TIP3 H274806 1.532 8.456 12.823 0.2952 -0.4375 0.0460 + 6472TIP3 OH274807 4.847 0.857 11.068 0.0346 0.1478 -0.3767 + 6472TIP3 H174808 4.829 0.866 10.975 0.1464 -0.1639 -0.4306 + 6472TIP3 H274809 4.935 0.818 11.072 -0.1312 -0.2147 -0.1523 + 6473TIP3 OH274810 3.166 0.438 13.502 -0.7400 -0.0213 -0.5681 + 6473TIP3 H174811 3.169 0.497 13.578 -0.6178 0.8248 -1.2151 + 6473TIP3 H274812 3.079 0.453 13.464 0.0573 1.3301 -1.9554 + 6474TIP3 OH274813 1.573 7.488 11.434 -0.3304 0.3740 -0.3353 + 6474TIP3 H174814 1.510 7.460 11.501 -0.2378 0.1263 -0.3528 + 6474TIP3 H274815 1.656 7.493 11.480 -0.1932 -0.1612 -0.5139 + 6475TIP3 OH274816 7.003 4.622 13.583 -0.5134 -0.0192 -0.5955 + 6475TIP3 H174817 7.020 4.713 13.604 2.3208 -0.4830 -0.4797 + 6475TIP3 H274818 6.939 4.593 13.648 -0.2260 1.4648 0.3809 + 6476TIP3 OH274819 8.172 2.683 16.012 -0.0384 0.3709 -0.1926 + 6476TIP3 H174820 8.156 2.640 16.096 0.3304 -1.6331 -1.0776 + 6476TIP3 H274821 8.092 2.668 15.961 0.4724 -0.1802 -0.8601 + 6477TIP3 OH274822 11.055 11.475 11.157 -0.4320 0.8763 0.6963 + 6477TIP3 H174823 11.086 11.401 11.104 -0.6293 1.7964 -0.7323 + 6477TIP3 H274824 10.965 11.490 11.128 -1.1377 0.3734 2.4678 + 6478TIP3 OH274825 9.841 5.328 13.057 -0.1199 0.5582 0.3142 + 6478TIP3 H174826 9.896 5.283 13.120 0.7456 2.1070 0.7249 + 6478TIP3 H274827 9.759 5.279 13.056 0.8055 -1.0382 0.6448 + 6479TIP3 OH274828 9.332 5.182 9.934 0.1227 -0.2102 -0.3473 + 6479TIP3 H174829 9.267 5.189 9.864 -0.1059 0.3278 -0.0792 + 6479TIP3 H274830 9.404 5.132 9.895 -0.9523 -1.8726 -0.2798 + 6480TIP3 OH274831 10.234 9.797 15.220 0.0472 -0.2168 0.0914 + 6480TIP3 H174832 10.291 9.865 15.184 0.3007 -0.4055 0.1355 + 6480TIP3 H274833 10.146 9.832 15.210 0.0442 -0.5783 -1.4283 + 6481TIP3 OH274834 3.759 5.502 14.419 0.1921 0.2837 -0.0080 + 6481TIP3 H174835 3.693 5.475 14.483 1.8317 0.5707 1.9013 + 6481TIP3 H274836 3.764 5.429 14.357 0.3270 -1.1628 1.6405 + 6482TIP3 OH274837 5.495 3.725 14.591 0.6499 -0.3803 -0.1309 + 6482TIP3 H174838 5.560 3.657 14.573 1.6919 0.7107 -0.5620 + 6482TIP3 H274839 5.531 3.775 14.664 -0.6537 -0.9536 0.9689 + 6483TIP3 OH274840 11.222 9.767 10.555 -0.2115 0.0096 0.0895 + 6483TIP3 H174841 11.230 9.675 10.580 0.5059 0.1720 0.4705 + 6483TIP3 H274842 11.168 9.805 10.625 2.9064 0.7622 2.3009 + 6484TIP3 OH274843 0.744 5.456 9.139 -0.1374 -0.4234 0.2001 + 6484TIP3 H174844 0.694 5.380 9.110 0.8989 -0.1244 -2.6997 + 6484TIP3 H274845 0.679 5.526 9.145 -0.4544 -0.5506 -1.3843 + 6485TIP3 OH274846 2.191 11.386 11.205 0.0012 0.1070 0.0988 + 6485TIP3 H174847 2.201 11.292 11.196 -2.0057 -0.1105 -0.4501 + 6485TIP3 H274848 2.210 11.404 11.297 0.8754 -0.7358 0.0994 + 6486TIP3 OH274849 10.569 8.112 8.856 -0.1065 0.2397 -0.0270 + 6486TIP3 H174850 10.537 8.093 8.768 0.5479 3.3530 -1.0624 + 6486TIP3 H274851 10.494 8.092 8.914 -1.6084 1.0066 -1.6251 + 6487TIP3 OH274852 8.003 2.465 12.105 0.0088 0.4469 -0.0075 + 6487TIP3 H174853 8.030 2.538 12.050 -3.6131 1.2539 -0.9978 + 6487TIP3 H274854 8.004 2.500 12.194 0.0645 1.1094 -0.2636 + 6488TIP3 OH274855 6.987 0.217 14.804 -0.0374 -0.6349 -0.5879 + 6488TIP3 H174856 7.034 0.249 14.727 3.0369 -1.8978 0.6136 + 6488TIP3 H274857 7.046 0.153 14.843 -2.1003 -1.0730 2.0788 + 6489TIP3 OH274858 0.439 1.691 11.356 -0.1863 -0.2850 0.0952 + 6489TIP3 H174859 0.420 1.677 11.449 -0.4491 1.1473 0.2759 + 6489TIP3 H274860 0.414 1.608 11.314 -1.3100 -0.4940 1.1145 + 6490TIP3 OH274861 2.916 1.215 13.613 0.2870 -0.9036 -0.8632 + 6490TIP3 H174862 2.914 1.300 13.569 -0.6499 -0.4194 0.0798 + 6490TIP3 H274863 2.830 1.177 13.596 -1.1602 0.4075 2.5893 + 6491TIP3 OH274864 0.658 1.973 12.356 -0.5769 0.4852 -0.4193 + 6491TIP3 H174865 0.733 2.004 12.304 -1.1834 2.0958 -0.3886 + 6491TIP3 H274866 0.693 1.965 12.445 0.1697 -1.1733 -0.8290 + 6492TIP3 OH274867 0.611 11.696 12.853 -0.2272 0.0086 -0.0149 + 6492TIP3 H174868 0.706 11.710 12.858 -0.3788 0.9231 0.3827 + 6492TIP3 H274869 0.585 11.675 12.943 -0.5574 0.8094 0.0844 + 6493TIP3 OH274870 3.217 -0.001 13.583 0.0851 -0.7350 -0.2896 + 6493TIP3 H174871 3.263 0.052 13.649 0.4946 -2.6841 1.0886 + 6493TIP3 H274872 3.152 -0.050 13.633 -1.3487 -0.3924 -1.7571 + 6494TIP3 OH274873 7.746 9.645 15.806 -0.6520 -0.2817 0.1630 + 6494TIP3 H174874 7.833 9.679 15.827 -0.3220 -0.1440 -1.3056 + 6494TIP3 H274875 7.693 9.665 15.883 -0.2398 2.7723 -0.2192 + 6495TIP3 OH274876 0.085 8.787 14.111 0.2822 -0.2604 0.3215 + 6495TIP3 H174877 0.135 8.868 14.110 -0.1542 0.0126 -0.0562 + 6495TIP3 H274878 0.117 8.738 14.035 0.9801 -0.7182 0.9041 + 6496TIP3 OH274879 6.813 0.579 13.092 -0.3133 -0.0797 -0.1797 + 6496TIP3 H174880 6.724 0.548 13.078 -0.1115 -0.2354 -1.1384 + 6496TIP3 H274881 6.802 0.669 13.124 -0.8577 -0.7152 1.5103 + 6497TIP3 OH274882 10.066 3.817 7.839 0.4603 0.7035 -0.4103 + 6497TIP3 H174883 10.136 3.883 7.838 0.0801 1.1089 -1.1836 + 6497TIP3 H274884 10.008 3.844 7.910 -0.7625 2.3735 -1.9656 + 6498TIP3 OH274885 5.252 4.070 14.324 -0.5712 -0.2455 -0.3623 + 6498TIP3 H174886 5.320 4.008 14.349 -1.2477 -0.2691 1.5996 + 6498TIP3 H274887 5.294 4.155 14.328 0.3554 -0.4653 -3.0381 + 6499TIP3 OH274888 9.449 9.571 9.938 0.3160 -0.3726 0.4567 + 6499TIP3 H174889 9.504 9.606 9.868 -0.3602 -1.4582 -0.6587 + 6499TIP3 H274890 9.433 9.645 9.996 0.4475 0.6980 -0.8341 + 6500TIP3 OH274891 11.663 4.628 8.958 -0.3269 -0.4992 -0.7281 + 6500TIP3 H174892 11.673 4.573 9.036 -0.8452 1.1798 0.5988 + 6500TIP3 H274893 11.568 4.639 8.949 -0.2618 -0.4821 -1.4809 + 6501TIP3 OH274894 10.895 6.258 8.394 -0.5451 0.2322 -0.7275 + 6501TIP3 H174895 10.933 6.176 8.426 -1.6063 -0.4433 -1.1024 + 6501TIP3 H274896 10.969 6.316 8.379 0.1940 -0.5172 -0.0307 + 6502TIP3 OH274897 10.400 10.176 14.922 0.1457 -0.6256 -0.2194 + 6502TIP3 H174898 10.381 10.087 14.953 1.2616 -0.3650 1.3410 + 6502TIP3 H274899 10.443 10.218 14.996 -2.6260 2.0836 0.0418 + 6503TIP3 OH274900 2.490 8.676 13.071 -0.7259 0.5582 0.5609 + 6503TIP3 H174901 2.425 8.713 13.012 -0.5005 0.4294 0.2216 + 6503TIP3 H274902 2.448 8.674 13.157 -1.0809 0.6915 0.3898 + 6504TIP3 OH274903 1.973 5.225 14.080 0.5258 -0.0744 -0.1002 + 6504TIP3 H174904 2.052 5.208 14.028 2.0092 0.3560 1.8514 + 6504TIP3 H274905 1.961 5.145 14.131 0.0308 0.0686 0.0067 + 6505TIP3 OH274906 0.227 7.615 13.897 0.7789 0.1422 0.2446 + 6505TIP3 H174907 0.144 7.569 13.895 0.4279 0.7706 0.2708 + 6505TIP3 H274908 0.263 7.597 13.984 1.4462 -1.4684 -0.3241 + 6506TIP3 OH274909 2.632 4.422 15.296 0.1178 0.3869 -0.0284 + 6506TIP3 H174910 2.601 4.458 15.379 0.1824 -0.3638 0.3350 + 6506TIP3 H274911 2.661 4.498 15.246 -2.1224 1.1139 -0.3326 + 6507TIP3 OH274912 0.966 11.026 10.985 -0.3375 0.3544 -0.1647 + 6507TIP3 H174913 1.016 11.107 10.974 -0.1590 0.3488 0.5925 + 6507TIP3 H274914 0.947 10.998 10.895 -0.6965 1.4140 -0.4337 + 6508TIP3 OH274915 10.455 0.312 10.820 0.5259 0.2161 0.3038 + 6508TIP3 H174916 10.375 0.273 10.856 0.1816 1.6332 1.1864 + 6508TIP3 H274917 10.448 0.405 10.843 2.5232 0.3386 0.5674 + 6509TIP3 OH274918 4.668 0.808 14.779 -0.2024 -0.4352 -0.2821 + 6509TIP3 H174919 4.634 0.804 14.689 1.4416 1.2453 -1.0537 + 6509TIP3 H274920 4.613 0.873 14.823 -0.1421 -0.2366 -0.4969 + 6510TIP3 OH274921 9.813 9.529 12.352 0.4950 -0.2146 -0.3404 + 6510TIP3 H174922 9.846 9.513 12.440 2.0393 -0.0379 -0.8615 + 6510TIP3 H274923 9.718 9.536 12.363 0.7394 1.0446 1.5063 + 6511TIP3 OH274924 0.535 9.487 14.605 -0.1154 -0.2577 0.3831 + 6511TIP3 H174925 0.595 9.418 14.579 -0.7696 -0.7133 0.0513 + 6511TIP3 H274926 0.457 9.441 14.635 -0.2945 0.3227 0.8269 + 6512TIP3 OH274927 7.729 0.591 10.456 0.4403 0.0530 -0.2039 + 6512TIP3 H174928 7.678 0.510 10.453 0.9697 -0.2756 -0.4785 + 6512TIP3 H274929 7.726 0.624 10.366 -0.6287 0.8838 0.1209 + 6513TIP3 OH274930 7.933 9.982 14.134 -0.3817 0.3762 -0.0765 + 6513TIP3 H174931 7.944 10.076 14.123 -0.9699 0.5487 0.6634 + 6513TIP3 H274932 7.989 9.942 14.068 0.2368 1.2437 -0.0823 + 6514TIP3 OH274933 1.304 4.258 8.218 -0.0863 0.1158 -0.4926 + 6514TIP3 H174934 1.332 4.334 8.269 -1.2739 0.3651 -0.1664 + 6514TIP3 H274935 1.367 4.252 8.146 0.7170 0.6825 0.1484 + 6515TIP3 OH274936 7.139 5.722 13.768 0.6065 -0.2227 0.0736 + 6515TIP3 H174937 7.097 5.784 13.828 -1.4253 -1.9677 0.5810 + 6515TIP3 H274938 7.218 5.693 13.813 1.8244 2.1603 -0.3292 + 6516TIP3 OH274939 9.268 0.888 12.626 0.1697 -0.1645 0.1440 + 6516TIP3 H174940 9.222 0.865 12.706 0.5341 0.2354 0.4780 + 6516TIP3 H274941 9.303 0.805 12.593 -0.6088 -0.4349 -0.0045 + 6517TIP3 OH274942 10.372 4.135 12.337 0.1447 0.3666 -0.9052 + 6517TIP3 H174943 10.398 4.188 12.261 2.2479 2.5127 1.1215 + 6517TIP3 H274944 10.452 4.088 12.361 -0.1842 0.5218 0.5526 + 6518TIP3 OH274945 11.478 6.903 8.205 0.2026 0.3524 -0.1040 + 6518TIP3 H174946 11.403 6.899 8.145 0.4606 1.2333 -0.5000 + 6518TIP3 H274947 11.514 6.815 8.205 -1.5318 -0.4100 1.0062 + 6519TIP3 OH274948 3.877 10.613 13.175 -0.7863 -0.0431 0.1567 + 6519TIP3 H174949 3.884 10.641 13.084 -3.3773 1.3704 0.2659 + 6519TIP3 H274950 3.965 10.624 13.211 0.0130 0.5784 -1.8561 + 6520TIP3 OH274951 8.960 7.137 15.026 -0.4909 0.1848 -0.7672 + 6520TIP3 H174952 8.967 7.081 14.949 -0.6252 0.0041 -0.6494 + 6520TIP3 H274953 8.978 7.079 15.100 -1.8133 0.0073 -0.5509 + 6521TIP3 OH274954 5.583 1.503 8.549 -0.0770 -0.4600 -0.5055 + 6521TIP3 H174955 5.665 1.535 8.511 -0.8040 1.0903 -0.8585 + 6521TIP3 H274956 5.556 1.573 8.608 -0.8029 -1.2658 0.1318 + 6522TIP3 OH274957 1.304 0.866 11.606 0.0825 -0.1544 0.2461 + 6522TIP3 H174958 1.330 0.944 11.654 -1.9228 0.9387 -0.3299 + 6522TIP3 H274959 1.318 0.888 11.514 0.2487 -0.7777 0.1156 + 6523TIP3 OH274960 2.554 10.853 13.298 -0.6633 -0.8312 0.3573 + 6523TIP3 H174961 2.628 10.896 13.340 -0.0915 -1.7936 0.3571 + 6523TIP3 H274962 2.525 10.786 13.360 -1.0107 -1.0111 0.0129 + 6524TIP3 OH274963 11.468 4.024 11.712 -0.1065 -0.0856 -0.3217 + 6524TIP3 H174964 11.441 4.057 11.798 1.6391 -0.5622 0.4568 + 6524TIP3 H274965 11.563 4.035 11.712 0.2016 -2.4335 -1.1758 + 6525TIP3 OH274966 7.358 4.693 10.099 -0.0167 0.3496 -0.5131 + 6525TIP3 H174967 7.319 4.606 10.090 -0.7904 0.3325 2.0472 + 6525TIP3 H274968 7.295 4.751 10.057 -1.3229 -0.0150 0.8333 + 6526TIP3 OH274969 5.473 7.784 16.119 -0.3273 0.1225 0.1442 + 6526TIP3 H174970 5.545 7.847 16.120 0.1216 -0.3963 1.3590 + 6526TIP3 H274971 5.505 7.712 16.065 0.5993 -0.6731 1.6708 + 6527TIP3 OH274972 4.381 7.463 15.448 0.1048 0.0447 0.5128 + 6527TIP3 H174973 4.359 7.513 15.527 -1.3052 -1.9468 1.4568 + 6527TIP3 H274974 4.476 7.453 15.453 0.5527 3.1706 -0.1128 + 6528TIP3 OH274975 0.148 4.736 7.962 0.8993 0.1079 0.1726 + 6528TIP3 H174976 0.106 4.699 7.884 2.6538 0.0210 -0.7887 + 6528TIP3 H274977 0.080 4.790 8.003 -0.5708 -1.1685 -0.4772 + 6529TIP3 OH274978 11.049 4.984 13.388 0.3064 -0.0132 -0.2544 + 6529TIP3 H174979 11.076 5.052 13.449 0.8032 -0.5246 0.1044 + 6529TIP3 H274980 11.111 4.991 13.315 -0.2761 0.5875 -0.7059 + 6530TIP3 OH274981 2.591 8.439 9.735 -0.1604 -0.1723 0.6056 + 6530TIP3 H174982 2.654 8.369 9.750 -0.0746 0.1042 1.5720 + 6530TIP3 H274983 2.622 8.511 9.790 -0.0455 0.7535 -0.6325 + 6531TIP3 OH274984 2.275 10.632 10.194 -0.1208 0.0400 -0.0237 + 6531TIP3 H174985 2.256 10.578 10.118 0.3523 -2.4041 1.4618 + 6531TIP3 H274986 2.369 10.620 10.209 -0.3963 -0.4614 1.5389 + 6532TIP3 OH274987 7.511 3.870 12.007 -0.1933 -0.2425 -0.2984 + 6532TIP3 H174988 7.491 3.960 11.980 2.1733 0.7677 1.0583 + 6532TIP3 H274989 7.587 3.845 11.954 0.8763 -0.3850 1.2465 + 6533TIP3 OH274990 2.774 4.470 13.622 -0.0534 -0.4609 0.0052 + 6533TIP3 H174991 2.840 4.415 13.664 0.5290 1.0872 1.2418 + 6533TIP3 H274992 2.796 4.468 13.529 1.3464 -0.5184 0.3142 + 6534TIP3 OH274993 9.535 1.208 13.685 -0.3248 -0.0155 0.4826 + 6534TIP3 H174994 9.553 1.129 13.737 -0.6521 0.1899 0.9155 + 6534TIP3 H274995 9.546 1.279 13.748 2.9908 0.5719 -0.5323 + 6535TIP3 OH274996 9.983 0.190 13.219 0.2895 -0.0712 -0.2690 + 6535TIP3 H174997 9.940 0.205 13.136 0.4000 0.7948 -0.1776 + 6535TIP3 H274998 9.981 0.095 13.231 2.4164 -0.4775 -2.4155 + 6536TIP3 OH274999 7.379 5.440 9.597 -0.0177 0.0187 -0.2928 + 6536TIP3 H175000 7.322 5.462 9.524 -1.4749 0.8696 1.0350 + 6536TIP3 H275001 7.335 5.367 9.641 -0.8078 1.4352 1.4286 + 6537TIP3 OH275002 8.716 3.579 11.422 -0.6551 -0.6964 -0.0965 + 6537TIP3 H175003 8.771 3.524 11.478 0.2235 -1.3129 -1.4762 + 6537TIP3 H275004 8.713 3.664 11.466 1.5536 -0.6029 -0.0173 + 6538TIP3 OH275005 10.502 4.974 12.675 0.0718 0.4985 -0.1250 + 6538TIP3 H175006 10.452 4.925 12.740 1.2396 -0.4207 0.1277 + 6538TIP3 H275007 10.461 5.060 12.671 -0.9443 0.0647 0.7255 + 6539TIP3 OH275008 9.952 9.287 8.364 -0.1394 -0.2039 -0.3470 + 6539TIP3 H175009 9.940 9.256 8.274 0.5240 -2.7749 0.3587 + 6539TIP3 H275010 10.038 9.255 8.390 -0.5555 -0.0231 1.3940 + 6540TIP3 OH275011 7.143 4.372 15.310 0.2413 0.8147 0.1770 + 6540TIP3 H175012 7.105 4.361 15.397 -0.3411 -0.2215 -0.1958 + 6540TIP3 H275013 7.151 4.283 15.275 -0.7569 1.2823 -1.3510 + 6541TIP3 OH275014 0.188 7.224 14.935 0.6228 0.1551 0.1943 + 6541TIP3 H175015 0.213 7.193 14.848 -0.8722 1.1203 -0.6274 + 6541TIP3 H275016 0.190 7.146 14.990 -0.0151 -0.8051 -1.0911 + 6542TIP3 OH275017 7.802 0.382 14.352 -0.4267 0.1099 0.0825 + 6542TIP3 H175018 7.844 0.297 14.341 0.8784 0.9657 -2.4698 + 6542TIP3 H275019 7.724 0.377 14.298 -0.5345 0.4137 0.2080 + 6543TIP3 OH275020 1.886 10.886 9.698 0.4141 -0.1679 -0.3221 + 6543TIP3 H175021 1.817 10.892 9.764 0.0866 -0.8823 -0.5915 + 6543TIP3 H275022 1.842 10.903 9.615 0.4088 -1.3135 -0.5734 + 6544TIP3 OH275023 9.280 2.624 10.178 0.6218 0.1261 -0.3223 + 6544TIP3 H175024 9.232 2.705 10.162 -0.4454 0.6402 4.0598 + 6544TIP3 H275025 9.367 2.639 10.140 -0.1998 2.4050 -1.4736 + 6545TIP3 OH275026 1.048 1.956 9.854 -0.0961 0.1985 -0.2832 + 6545TIP3 H175027 1.020 1.876 9.809 1.5866 -0.3067 -0.4972 + 6545TIP3 H275028 1.023 1.942 9.945 1.4031 -1.2473 -0.0300 + 6546TIP3 OH275029 10.029 1.422 14.655 -0.1481 0.5325 -0.6444 + 6546TIP3 H175030 10.029 1.413 14.750 -0.6683 -0.3061 -0.7201 + 6546TIP3 H275031 9.940 1.453 14.634 -0.3325 -0.1824 -0.9343 + 6547TIP3 OH275032 1.923 7.468 9.469 0.1798 0.1773 -0.2660 + 6547TIP3 H175033 1.882 7.434 9.548 1.2933 1.5442 0.9367 + 6547TIP3 H275034 1.853 7.465 9.403 -0.3442 -2.4401 0.2715 + 6548TIP3 OH275035 5.750 7.008 13.159 -0.1450 0.1650 -0.3736 + 6548TIP3 H175036 5.717 7.034 13.246 0.0149 -1.4563 0.2028 + 6548TIP3 H275037 5.795 6.925 13.174 0.8979 0.4292 -1.8277 + 6549TIP3 OH275038 9.929 -0.015 15.322 -0.5684 -0.4031 -0.0138 + 6549TIP3 H175039 9.930 -0.054 15.234 0.0923 -1.1932 0.3293 + 6549TIP3 H275040 9.961 0.074 15.309 -1.0319 -0.3185 -0.6526 + 6550TIP3 OH275041 9.761 9.993 11.471 -0.1332 0.3273 0.4427 + 6550TIP3 H175042 9.848 9.984 11.431 -0.1919 -0.2516 0.4318 + 6550TIP3 H275043 9.703 10.017 11.399 0.0940 1.1517 0.5306 + 6551TIP3 OH275044 7.228 6.532 9.060 0.1434 -0.0822 0.1738 + 6551TIP3 H175045 7.188 6.590 9.124 1.5953 2.2192 -0.8856 + 6551TIP3 H275046 7.317 6.518 9.092 0.4259 -0.0922 -0.5958 + 6552TIP3 OH275047 0.408 9.496 8.065 0.0076 -0.5646 -0.0181 + 6552TIP3 H175048 0.326 9.542 8.049 0.3689 -0.1969 -0.8909 + 6552TIP3 H275049 0.422 9.443 7.987 -0.3157 -2.0726 0.9035 + 6553TIP3 OH275050 9.694 1.162 11.185 -0.5572 0.1989 -0.0224 + 6553TIP3 H175051 9.674 1.218 11.260 -0.3186 0.5400 -0.2061 + 6553TIP3 H275052 9.661 1.212 11.110 0.6922 0.6241 -0.3015 + 6554TIP3 OH275053 7.069 1.689 13.008 -0.3001 0.6348 -0.3100 + 6554TIP3 H175054 7.065 1.757 13.076 -1.5129 0.0126 0.2679 + 6554TIP3 H275055 7.104 1.735 12.932 -0.9044 1.8866 0.1248 + 6555TIP3 OH275056 10.950 2.579 9.913 -0.2556 -0.2079 0.4146 + 6555TIP3 H175057 11.017 2.510 9.922 1.9746 1.7430 -0.2625 + 6555TIP3 H275058 10.938 2.588 9.819 0.9584 1.6042 0.3916 + 6556TIP3 OH275059 6.005 11.443 12.660 0.1290 -0.5538 0.0614 + 6556TIP3 H175060 6.027 11.384 12.588 -0.7442 -1.1168 0.2409 + 6556TIP3 H275061 5.945 11.392 12.715 -0.7353 0.5454 0.1624 + 6557TIP3 OH275062 10.457 6.858 12.428 0.1016 -0.1914 -0.3411 + 6557TIP3 H175063 10.449 6.934 12.484 0.9906 -0.1038 -0.3276 + 6557TIP3 H275064 10.543 6.866 12.386 0.2825 -1.2592 -0.2204 + 6558TIP3 OH275065 10.060 10.001 12.976 -0.2300 0.5167 -0.2791 + 6558TIP3 H175066 10.019 9.992 12.890 0.1422 0.6267 -0.4670 + 6558TIP3 H275067 10.011 9.939 13.031 -1.7211 1.7819 -0.0982 + 6559TIP3 OH275068 6.682 1.645 10.105 -0.1368 -0.6778 0.2787 + 6559TIP3 H175069 6.694 1.598 10.023 -1.0079 0.4596 -0.5365 + 6559TIP3 H275070 6.664 1.577 10.170 2.5272 -1.7694 -0.0126 + 6560TIP3 OH275071 9.400 9.654 14.557 -1.1319 -0.2723 0.1850 + 6560TIP3 H175072 9.475 9.675 14.502 -1.6393 0.5823 -0.1882 + 6560TIP3 H275073 9.380 9.562 14.537 -2.4038 0.4731 -2.4108 + 6561TIP3 OH275074 0.173 2.558 9.510 -0.5198 -0.0489 0.1880 + 6561TIP3 H175075 0.244 2.509 9.550 -0.8808 -0.2797 0.5571 + 6561TIP3 H275076 0.195 2.562 9.417 -0.1863 -0.3882 0.2512 + 6562TIP3 OH275077 10.100 0.820 12.467 0.3752 0.1366 -0.2972 + 6562TIP3 H175078 10.167 0.841 12.402 -0.2494 -0.8039 -1.2791 + 6562TIP3 H275079 10.039 0.763 12.421 -0.2715 -0.2899 1.0360 + 6563TIP3 OH275080 7.158 5.702 11.004 -0.5927 0.7113 -0.5100 + 6563TIP3 H175081 7.214 5.647 11.059 -1.4905 -0.1361 -0.4045 + 6563TIP3 H275082 7.085 5.726 11.061 -0.8997 0.8650 -0.9644 + 6564TIP3 OH275083 2.409 6.654 10.828 0.4103 0.1221 -0.1200 + 6564TIP3 H175084 2.361 6.736 10.812 -1.3567 -0.6443 1.0902 + 6564TIP3 H275085 2.363 6.589 10.775 1.6417 -0.1870 -0.8506 + 6565TIP3 OH275086 5.236 0.886 12.095 -0.5355 -0.1699 -0.6874 + 6565TIP3 H175087 5.290 0.947 12.045 0.6136 -1.0576 -0.5597 + 6565TIP3 H275088 5.216 0.816 12.032 -0.5542 -0.4190 -0.4045 + 6566TIP3 OH275089 4.551 4.287 13.544 0.0230 0.7981 -0.5424 + 6566TIP3 H175090 4.593 4.336 13.473 -0.6866 0.2065 -1.3913 + 6566TIP3 H275091 4.564 4.195 13.521 1.5956 0.5203 1.1803 + 6567TIP3 OH275092 8.436 11.420 9.970 -0.5056 -0.3376 -0.3253 + 6567TIP3 H175093 8.383 11.342 9.988 -1.4743 0.2398 -0.5916 + 6567TIP3 H275094 8.479 11.440 10.053 -0.6291 -0.8785 -0.1257 + 6568TIP3 OH275095 1.321 10.830 12.814 0.6607 -0.2359 -0.2104 + 6568TIP3 H175096 1.397 10.878 12.780 1.2401 -0.8625 0.1839 + 6568TIP3 H275097 1.266 10.898 12.853 0.1357 0.4601 -2.0669 + 6569TIP3 OH275098 5.057 3.231 13.368 0.2364 -0.1201 -0.7384 + 6569TIP3 H175099 5.092 3.255 13.282 1.1047 0.5796 -0.2143 + 6569TIP3 H275100 5.135 3.212 13.421 -0.1282 1.4212 0.4457 + 6570TIP3 OH275101 8.306 4.303 15.468 0.1064 -0.0344 -0.4802 + 6570TIP3 H175102 8.396 4.325 15.492 -0.1995 1.1383 -0.3068 + 6570TIP3 H275103 8.257 4.383 15.487 -1.0442 -0.7934 -0.1747 + 6571TIP3 OH275104 9.979 7.589 11.149 -0.5153 0.2762 0.3538 + 6571TIP3 H175105 9.947 7.678 11.135 -0.2840 0.5845 1.6849 + 6571TIP3 H275106 10.016 7.590 11.237 -0.9571 -1.2704 0.5917 + 6572TIP3 OH275107 0.023 4.078 11.782 -0.2009 0.5627 -0.3643 + 6572TIP3 H175108 0.054 4.001 11.830 -0.0281 -0.2943 -1.7729 + 6572TIP3 H275109 0.035 4.151 11.842 -0.3897 -0.5066 1.0313 + 6573TIP3 OH275110 10.168 1.430 11.136 -0.1426 -0.1060 -0.1260 + 6573TIP3 H175111 10.121 1.347 11.149 0.2908 -0.4333 -0.6019 + 6573TIP3 H275112 10.227 1.412 11.063 1.1821 0.1028 0.8569 + 6574TIP3 OH275113 3.254 5.178 15.210 0.3385 0.0218 -0.4334 + 6574TIP3 H175114 3.197 5.102 15.198 -0.6799 0.7547 -0.3971 + 6574TIP3 H275115 3.226 5.216 15.294 2.7720 -1.1729 1.0322 + 6575TIP3 OH275116 3.307 8.688 11.787 -0.1690 0.2073 -0.0562 + 6575TIP3 H175117 3.214 8.705 11.797 0.0338 1.8894 -0.6634 + 6575TIP3 H275118 3.317 8.594 11.802 -2.0455 -0.1176 -0.6261 + 6576TIP3 OH275119 5.501 5.677 13.910 0.2187 -0.5049 0.3882 + 6576TIP3 H175120 5.542 5.639 13.833 -1.5832 0.4128 -1.1160 + 6576TIP3 H275121 5.462 5.602 13.956 0.5191 -0.9632 -0.0934 + 6577TIP3 OH275122 2.543 10.325 15.768 -0.6127 -0.1892 -0.1326 + 6577TIP3 H175123 2.576 10.345 15.855 -0.8845 1.7016 -0.4240 + 6577TIP3 H275124 2.576 10.237 15.749 1.3577 0.2548 0.9567 + 6578TIP3 OH275125 11.422 3.445 11.686 0.1666 0.7202 0.0711 + 6578TIP3 H175126 11.412 3.540 11.681 0.9213 0.8849 1.4107 + 6578TIP3 H275127 11.487 3.430 11.754 -0.5312 -0.7940 0.4600 + 6579TIP3 OH275128 0.575 4.434 8.315 -0.6665 -0.1188 0.2504 + 6579TIP3 H175129 0.593 4.515 8.362 -1.7552 -0.5688 1.5025 + 6579TIP3 H275130 0.661 4.394 8.301 -0.2642 0.4313 1.1307 + 6580TIP3 OH275131 10.138 8.791 14.187 0.0965 -0.8585 -0.1331 + 6580TIP3 H175132 10.205 8.816 14.123 -2.6560 -0.5743 -3.1826 + 6580TIP3 H275133 10.114 8.874 14.229 1.9593 -1.0541 1.4618 + 6581TIP3 OH275134 11.248 6.260 8.657 -0.6217 0.5214 -0.3992 + 6581TIP3 H175135 11.167 6.254 8.707 0.4767 0.5656 1.4754 + 6581TIP3 H275136 11.286 6.172 8.664 -0.8627 0.2675 -1.9592 + 6582TIP3 OH275137 7.165 8.360 14.143 -0.2970 0.1892 -0.5250 + 6582TIP3 H175138 7.143 8.286 14.087 -0.3008 -0.4493 0.3121 + 6582TIP3 H275139 7.229 8.410 14.092 0.9567 -1.2609 -0.4509 + 6583TIP3 OH275140 0.408 7.793 9.134 0.2192 0.2411 0.2957 + 6583TIP3 H175141 0.470 7.807 9.063 0.3237 1.6347 0.6297 + 6583TIP3 H275142 0.410 7.874 9.184 -0.7206 -0.2775 1.2215 + 6584TIP3 OH275143 11.196 3.910 10.707 -0.6079 -0.2238 0.2122 + 6584TIP3 H175144 11.226 3.910 10.616 -0.6432 -0.3395 0.2006 + 6584TIP3 H275145 11.140 3.833 10.713 -0.5472 -0.2561 0.3514 + 6585TIP3 OH275146 8.565 10.943 15.735 0.4461 0.4656 0.3466 + 6585TIP3 H175147 8.651 10.978 15.710 1.3312 1.1413 3.7617 + 6585TIP3 H275148 8.585 10.860 15.779 -1.0260 -0.9827 -1.5448 + 6586TIP3 OH275149 1.449 2.079 9.031 -0.0988 0.3857 0.1264 + 6586TIP3 H175150 1.499 2.160 9.041 -0.0644 0.3550 0.2020 + 6586TIP3 H275151 1.474 2.025 9.106 -1.5550 1.0595 1.1317 + 6587TIP3 OH275152 8.095 2.511 8.952 -0.3740 0.0508 -0.4370 + 6587TIP3 H175153 8.003 2.537 8.956 -0.1463 1.4324 -2.6431 + 6587TIP3 H275154 8.143 2.593 8.962 0.6333 -0.6035 0.2786 + 6588TIP3 OH275155 7.244 6.416 11.789 0.2866 0.2524 0.4034 + 6588TIP3 H175156 7.182 6.451 11.854 -1.1994 1.2269 -1.4322 + 6588TIP3 H275157 7.196 6.420 11.706 1.6207 -2.2123 -0.5955 + 6589TIP3 OH275158 3.560 11.194 11.974 0.3108 -0.0095 0.5782 + 6589TIP3 H175159 3.557 11.274 12.027 -1.1037 0.8848 -0.7605 + 6589TIP3 H275160 3.632 11.209 11.913 -1.0880 1.0987 -0.8720 + 6590TIP3 OH275161 10.297 4.880 15.085 -0.1402 0.1463 -0.6398 + 6590TIP3 H175162 10.267 4.808 15.029 0.8317 0.2324 -1.3036 + 6590TIP3 H275163 10.389 4.859 15.102 -0.1097 0.7455 -0.0563 + 6591TIP3 OH275164 3.636 6.093 14.387 0.2807 0.0860 -0.2064 + 6591TIP3 H175165 3.561 6.073 14.443 0.1138 0.5566 -0.2611 + 6591TIP3 H275166 3.625 6.035 14.312 0.9193 -1.1040 0.5893 + 6592TIP3 OH275167 4.539 6.996 11.802 0.1394 -0.1060 -0.2302 + 6592TIP3 H175168 4.470 6.963 11.744 -2.2926 2.7718 0.7234 + 6592TIP3 H275169 4.567 7.079 11.762 0.1567 0.7195 1.3848 + 6593TIP3 OH275170 2.261 0.994 14.028 -0.3343 0.2058 -0.0327 + 6593TIP3 H175171 2.241 0.934 14.100 -0.9282 1.0666 0.5488 + 6593TIP3 H275172 2.187 0.985 13.968 -1.2196 1.4129 0.7976 + 6594TIP3 OH275173 3.691 2.441 14.578 -0.2311 -0.3736 -0.3183 + 6594TIP3 H175174 3.613 2.481 14.617 0.9239 1.4494 0.2518 + 6594TIP3 H275175 3.760 2.456 14.642 1.4834 1.6665 -2.4482 + 6595TIP3 OH275176 9.210 4.745 9.924 0.0682 0.8658 0.1812 + 6595TIP3 H175177 9.190 4.837 9.940 -1.7821 0.0986 2.8507 + 6595TIP3 H275178 9.152 4.697 9.982 1.1414 -2.0272 -0.9535 + 6596TIP3 OH275179 1.575 5.219 13.904 -0.0573 -0.3798 -0.3489 + 6596TIP3 H175180 1.632 5.245 13.977 -0.4770 -3.3916 1.2237 + 6596TIP3 H275181 1.577 5.293 13.844 2.0703 1.3584 1.6857 + 6597TIP3 OH275182 2.148 10.326 8.112 -0.0080 -0.1965 -0.1599 + 6597TIP3 H175183 2.177 10.259 8.175 -0.5606 -0.3008 -0.0104 + 6597TIP3 H275184 2.131 10.277 8.031 -0.0514 -0.1812 -0.1603 + 6598TIP3 OH275185 7.313 3.850 9.769 0.3537 -0.1262 0.7417 + 6598TIP3 H175186 7.339 3.758 9.770 -0.5194 -0.3887 0.4863 + 6598TIP3 H275187 7.223 3.849 9.736 1.1400 1.0053 -1.6628 + 6599TIP3 OH275188 2.403 9.980 11.942 -0.2280 0.0642 0.1780 + 6599TIP3 H175189 2.317 9.938 11.949 -0.7019 0.9724 0.0743 + 6599TIP3 H275190 2.387 10.057 11.886 1.2358 -1.3055 -2.3160 + 6600TIP3 OH275191 0.112 3.398 7.685 0.0656 -0.5393 -0.2536 + 6600TIP3 H175192 0.044 3.432 7.627 0.0128 -2.1804 -1.1916 + 6600TIP3 H275193 0.079 3.313 7.714 1.6235 -1.2905 -0.5779 + 6601TIP3 OH275194 3.205 1.427 11.811 -0.1330 0.1850 0.9979 + 6601TIP3 H175195 3.141 1.485 11.769 -0.2920 -1.0881 -0.6186 + 6601TIP3 H275196 3.182 1.340 11.779 1.5069 -0.4817 1.5494 + 6602TIP3 OH275197 3.523 5.020 12.334 0.4736 0.7530 0.0844 + 6602TIP3 H175198 3.438 4.988 12.365 1.1170 -0.4441 0.6496 + 6602TIP3 H275199 3.511 5.030 12.239 -0.9217 2.6341 0.4018 + 6603TIP3 OH275200 5.140 5.500 13.920 0.1068 -0.3322 0.2628 + 6603TIP3 H175201 5.177 5.484 13.834 0.2078 -0.4217 0.3229 + 6603TIP3 H275202 5.066 5.558 13.904 -0.9250 -1.7070 -0.0682 + 6604TIP3 OH275203 2.235 6.590 14.538 -0.3652 -0.1227 0.3253 + 6604TIP3 H175204 2.177 6.514 14.548 0.7104 -1.4224 -2.2629 + 6604TIP3 H275205 2.317 6.562 14.580 -0.0387 -0.3260 -0.4369 + 6605TIP3 OH275206 1.613 8.068 9.150 -0.4452 0.8400 -0.7598 + 6605TIP3 H175207 1.558 8.144 9.130 0.6692 1.5402 -1.2403 + 6605TIP3 H275208 1.680 8.102 9.210 -0.1179 0.1622 -0.7277 + 6606TIP3 OH275209 10.785 2.575 13.672 0.4361 -0.2670 0.2372 + 6606TIP3 H175210 10.756 2.533 13.591 -1.5509 0.0905 0.7012 + 6606TIP3 H275211 10.725 2.541 13.739 0.6439 1.0852 1.1437 + 6607TIP3 OH275212 8.786 9.392 10.198 -0.0147 0.1101 0.2138 + 6607TIP3 H175213 8.730 9.469 10.209 1.4605 1.9694 -3.3957 + 6607TIP3 H275214 8.730 9.327 10.157 -0.3444 0.7372 -0.3439 + 6608TIP3 OH275215 3.471 10.174 15.277 -0.0919 -0.2370 -0.1142 + 6608TIP3 H175216 3.565 10.186 15.281 -0.2729 2.6243 -1.6900 + 6608TIP3 H275217 3.455 10.138 15.189 -0.5378 1.2972 -0.7030 + 6609TIP3 OH275218 4.003 9.085 8.915 -0.4144 0.2727 0.3879 + 6609TIP3 H175219 4.069 9.154 8.922 -1.7496 1.6144 0.2855 + 6609TIP3 H275220 3.941 9.104 8.986 -1.2098 -0.3524 -0.1196 + 6610TIP3 OH275221 3.109 1.161 12.261 -0.5020 0.2703 0.0972 + 6610TIP3 H175222 3.117 1.065 12.266 -2.5711 -0.0010 -0.8961 + 6610TIP3 H275223 3.147 1.192 12.343 0.1574 -1.3935 0.4674 + 6611TIP3 OH275224 5.348 9.650 15.350 1.0196 -0.1858 0.2047 + 6611TIP3 H175225 5.259 9.663 15.382 0.9025 -0.6941 0.0911 + 6611TIP3 H275226 5.401 9.641 15.429 0.9157 -0.2580 0.2655 + 6612TIP3 OH275227 2.095 5.682 13.074 0.5160 0.1531 0.3322 + 6612TIP3 H175228 2.008 5.722 13.075 -0.0419 -1.0038 -0.1104 + 6612TIP3 H275229 2.155 5.756 13.076 -0.4321 0.9578 2.8349 + 6613TIP3 OH275230 5.537 5.201 9.924 -0.4217 -0.2035 0.0799 + 6613TIP3 H175231 5.481 5.269 9.887 -0.7383 0.1066 1.0938 + 6613TIP3 H275232 5.489 5.169 10.000 0.4317 -0.4508 0.5342 + 6614TIP3 OH275233 7.589 2.175 12.890 -0.5060 -0.1665 -0.0883 + 6614TIP3 H175234 7.640 2.123 12.951 0.1570 0.1061 -0.4048 + 6614TIP3 H275235 7.526 2.114 12.852 -0.0794 -0.6118 -0.0738 + 6615TIP3 OH275236 1.326 8.951 13.509 -0.0408 0.6263 -0.2524 + 6615TIP3 H175237 1.408 9.000 13.503 1.5380 -1.4738 2.0714 + 6615TIP3 H275238 1.285 8.985 13.589 1.0310 -1.5895 1.3385 + 6616TIP3 OH275239 5.348 11.390 14.515 -0.1963 -0.0875 -0.5688 + 6616TIP3 H175240 5.393 11.458 14.565 -0.3469 -0.3835 -0.0262 + 6616TIP3 H275241 5.417 11.333 14.483 -0.1618 -0.4747 0.1647 + 6617TIP3 OH275242 11.480 5.171 13.954 -0.2192 0.0641 0.3954 + 6617TIP3 H175243 11.513 5.230 13.886 0.3060 -1.7314 -0.9969 + 6617TIP3 H275244 11.538 5.095 13.950 -0.8175 -0.5343 2.1699 + 6618TIP3 OH275245 3.823 0.554 11.771 0.2874 0.5951 -0.1092 + 6618TIP3 H175246 3.829 0.647 11.796 0.2414 0.1674 1.6203 + 6618TIP3 H275247 3.910 0.519 11.789 0.0430 0.1100 0.1607 + 6619TIP3 OH275248 7.429 2.161 9.528 -0.0339 0.3608 0.3767 + 6619TIP3 H175249 7.398 2.190 9.442 1.0726 1.2764 0.2657 + 6619TIP3 H275250 7.361 2.101 9.558 -0.7877 0.5624 -0.8280 + 6620TIP3 OH275251 3.562 4.043 15.423 -0.0036 -0.3376 0.2059 + 6620TIP3 H175252 3.647 4.005 15.446 0.4536 -1.0765 -2.3320 + 6620TIP3 H275253 3.584 4.116 15.365 -1.0845 -1.1583 -1.2967 + 6621TIP3 OH275254 8.580 9.435 11.255 -0.5768 -0.0386 -0.2339 + 6621TIP3 H175255 8.659 9.477 11.221 1.4177 -2.3823 1.1284 + 6621TIP3 H275256 8.528 9.506 11.292 1.9432 1.3887 0.7684 + 6622TIP3 OH275257 3.917 10.309 8.095 0.2910 -0.5241 0.1449 + 6622TIP3 H175258 3.968 10.228 8.099 -0.5188 -0.9926 1.4995 + 6622TIP3 H275259 3.830 10.285 8.127 -0.6454 0.4028 -1.5156 + 6623TIP3 OH275260 8.682 0.022 14.667 0.0102 -0.2001 -0.0043 + 6623TIP3 H175261 8.642 -0.027 14.596 -0.1785 0.6225 -0.4837 + 6623TIP3 H275262 8.739 0.086 14.624 0.6116 -0.3064 0.6183 + 6624TIP3 OH275263 0.599 8.386 11.117 0.1659 0.1649 -0.4029 + 6624TIP3 H175264 0.561 8.468 11.088 0.2316 0.2454 -0.2596 + 6624TIP3 H275265 0.538 8.319 11.085 0.3671 0.2368 -0.9432 + 6625TIP3 OH275266 2.231 3.072 13.553 -0.7076 -0.1075 -0.0542 + 6625TIP3 H175267 2.297 3.005 13.532 -1.2349 -0.3077 -1.0923 + 6625TIP3 H275268 2.261 3.108 13.637 -0.5871 -1.8658 0.7077 + 6626TIP3 OH275269 10.211 9.181 12.496 0.4956 0.3330 -0.2031 + 6626TIP3 H175270 10.121 9.157 12.476 -0.5029 3.4763 0.0005 + 6626TIP3 H275271 10.265 9.120 12.446 -1.7465 -0.7625 -1.3882 + 6627TIP3 OH275272 0.831 8.977 8.739 -0.3401 -0.4907 -0.1236 + 6627TIP3 H175273 0.861 9.037 8.671 0.2000 -1.3532 -0.6620 + 6627TIP3 H275274 0.736 8.973 8.727 -0.4456 0.6139 0.2294 + 6628TIP3 OH275275 10.712 3.809 13.683 0.4949 -0.1294 -0.3449 + 6628TIP3 H175276 10.727 3.904 13.677 0.3202 -0.1335 -0.9410 + 6628TIP3 H275277 10.622 3.802 13.714 0.9386 -0.1064 0.9960 + 6629TIP3 OH275278 0.193 11.230 13.432 0.0920 -0.4349 -0.4000 + 6629TIP3 H175279 0.180 11.191 13.346 0.0644 1.2982 -1.2261 + 6629TIP3 H275280 0.286 11.214 13.452 0.1819 -0.5654 -0.9084 + 6630TIP3 OH275281 1.801 0.101 9.048 0.0805 0.0704 -0.6458 + 6630TIP3 H175282 1.894 0.116 9.069 0.2616 0.3280 -1.6075 + 6630TIP3 H275283 1.768 0.050 9.122 0.3516 2.1256 0.9899 + 6631TIP3 OH275284 4.895 6.344 12.971 -0.9106 -0.1660 0.5887 + 6631TIP3 H175285 4.872 6.319 13.060 1.0928 -1.5544 0.7840 + 6631TIP3 H275286 4.836 6.292 12.916 -1.4854 -0.0414 1.0667 + 6632TIP3 OH275287 9.847 5.219 9.329 0.4888 -0.0138 0.1947 + 6632TIP3 H175288 9.913 5.288 9.320 1.2114 -0.4131 1.9202 + 6632TIP3 H275289 9.897 5.138 9.328 -0.2352 -0.4670 -0.6327 + 6633TIP3 OH275290 4.998 5.100 12.906 -0.5567 0.0218 0.0856 + 6633TIP3 H175291 5.006 5.083 13.000 -0.6978 -1.3301 -0.1221 + 6633TIP3 H275292 4.904 5.096 12.889 -0.7225 2.2847 0.2033 + 6634TIP3 OH275293 9.272 3.892 10.409 0.1232 -0.3294 -0.2198 + 6634TIP3 H175294 9.218 3.952 10.460 -0.8322 -1.9622 0.7885 + 6634TIP3 H275295 9.278 3.813 10.463 1.7275 -0.9912 -1.2801 + 6635TIP3 OH275296 8.616 7.227 13.689 0.1659 -0.4064 -0.3984 + 6635TIP3 H175297 8.635 7.231 13.783 -1.4720 -0.5487 -0.0252 + 6635TIP3 H275298 8.549 7.159 13.682 -1.0987 0.8737 -1.3952 + 6636TIP3 OH275299 4.751 3.829 11.262 0.1008 0.0981 -0.5255 + 6636TIP3 H175300 4.672 3.777 11.248 0.4125 -0.4341 -0.3467 + 6636TIP3 H275301 4.735 3.877 11.343 0.2371 -0.5485 -0.1096 + 6637TIP3 OH275302 10.328 2.138 10.304 0.3624 -0.2535 0.2017 + 6637TIP3 H175303 10.346 2.097 10.389 0.4309 0.1508 0.3871 + 6637TIP3 H275304 10.370 2.080 10.240 -0.4515 -1.0354 0.3638 + 6638TIP3 OH275305 5.886 8.669 9.518 -0.1020 -0.3561 0.6061 + 6638TIP3 H175306 5.954 8.706 9.461 -0.7090 0.4537 0.3812 + 6638TIP3 H275307 5.931 8.602 9.569 0.1669 -2.2076 -1.8865 + 6639TIP3 OH275308 6.415 5.030 10.953 -0.2784 0.4659 0.4287 + 6639TIP3 H175309 6.454 4.943 10.939 -0.8063 0.2546 0.2640 + 6639TIP3 H275310 6.459 5.063 11.032 0.5010 0.3864 0.0321 + 6640TIP3 OH275311 4.095 3.686 13.536 -0.4350 -0.8182 0.3303 + 6640TIP3 H175312 4.011 3.696 13.492 -1.3187 -0.9191 1.9187 + 6640TIP3 H275313 4.155 3.655 13.468 -0.8607 2.2100 -1.6554 + 6641TIP3 OH275314 4.085 2.860 10.663 0.3436 -0.5392 0.0070 + 6641TIP3 H175315 4.138 2.930 10.626 1.2393 -1.5365 -0.6538 + 6641TIP3 H275316 4.081 2.879 10.757 1.0652 0.0783 -0.0838 + 6642TIP3 OH275317 5.437 1.309 9.740 0.0951 0.0527 0.6100 + 6642TIP3 H175318 5.497 1.248 9.697 -0.7641 -0.7533 0.5088 + 6642TIP3 H275319 5.350 1.277 9.716 -0.3920 1.9428 -0.3079 + 6643TIP3 OH275320 3.553 4.339 14.251 0.3347 0.0276 0.3453 + 6643TIP3 H175321 3.483 4.275 14.239 1.6350 -1.3507 -0.0917 + 6643TIP3 H275322 3.602 4.339 14.169 1.6309 -0.0082 1.0800 + 6644TIP3 OH275323 3.486 1.055 12.941 -0.0641 0.1047 -0.3805 + 6644TIP3 H175324 3.568 1.090 12.905 0.4245 -0.4713 0.1570 + 6644TIP3 H275325 3.435 1.133 12.962 1.5015 0.6091 1.9526 + 6645TIP3 OH275326 0.141 10.401 14.646 0.0466 0.3401 -0.1107 + 6645TIP3 H175327 0.136 10.367 14.735 -0.1701 -0.0488 -0.2689 + 6645TIP3 H275328 0.095 10.337 14.593 -1.3420 1.4095 -0.2679 + 6646TIP3 OH275329 6.357 8.554 14.790 0.0694 -0.5070 0.3957 + 6646TIP3 H175330 6.299 8.491 14.748 1.3155 -0.1133 -2.0907 + 6646TIP3 H275331 6.360 8.628 14.730 2.6477 -0.2690 0.7144 + 6647TIP3 OH275332 5.767 7.649 15.156 0.1112 -0.1060 0.0180 + 6647TIP3 H175333 5.761 7.624 15.248 -0.3220 -0.5010 -0.1140 + 6647TIP3 H275334 5.729 7.737 15.152 0.4546 0.0557 0.2719 + 6648TIP3 OH275335 1.530 7.005 9.191 -0.1793 -0.0822 0.0307 + 6648TIP3 H175336 1.537 6.951 9.113 0.9512 0.0015 0.0593 + 6648TIP3 H275337 1.600 6.973 9.249 0.7236 1.5870 -0.0760 + 6649TIP3 OH275338 1.546 8.305 9.332 -0.4758 -0.3501 0.2903 + 6649TIP3 H175339 1.601 8.253 9.390 -0.0739 -1.1497 -0.7667 + 6649TIP3 H275340 1.585 8.393 9.333 0.7761 -0.8694 -0.3460 + 6650TIP3 OH275341 4.469 0.745 10.622 0.0658 0.0780 0.4824 + 6650TIP3 H175342 4.474 0.687 10.697 -2.6949 0.3393 0.9973 + 6650TIP3 H275343 4.472 0.687 10.546 0.6252 -0.3998 0.8609 + 6651TIP3 OH275344 6.341 11.016 12.799 0.1355 -0.0522 -0.1936 + 6651TIP3 H175345 6.384 10.945 12.847 0.8283 0.5271 0.0532 + 6651TIP3 H275346 6.292 10.971 12.730 2.1467 -0.6851 -1.2884 + 6652TIP3 OH275347 9.159 8.292 13.907 0.2100 -0.4752 -0.1702 + 6652TIP3 H175348 9.169 8.386 13.918 0.9351 -0.2898 -2.0526 + 6652TIP3 H275349 9.083 8.282 13.850 0.0297 -1.0465 0.1613 + 6653TIP3 OH275350 6.151 7.575 12.980 -0.2851 -0.3042 -0.3888 + 6653TIP3 H175351 6.228 7.630 12.965 -0.6607 -0.0280 -1.3529 + 6653TIP3 H275352 6.158 7.548 13.071 0.2895 0.7417 -0.1160 + 6654TIP3 OH275353 3.935 5.917 9.711 -0.4478 0.4213 -0.7643 + 6654TIP3 H175354 3.947 5.930 9.805 0.6907 0.3874 -0.8904 + 6654TIP3 H275355 3.884 5.835 9.704 0.0414 0.0632 -0.1946 + 6655TIP3 OH275356 9.501 2.875 8.474 0.2090 0.0316 -0.2782 + 6655TIP3 H175357 9.464 2.829 8.399 -2.6984 0.3741 0.8095 + 6655TIP3 H275358 9.546 2.950 8.436 -0.9915 0.0607 -1.7312 + 6656TIP3 OH275359 3.095 2.820 12.951 0.3567 -0.3650 0.4238 + 6656TIP3 H175360 3.141 2.817 13.035 2.6861 0.3715 -0.7555 + 6656TIP3 H275361 3.164 2.809 12.885 -1.3227 -0.3281 -1.4372 + 6657TIP3 OH275362 6.110 0.053 12.657 -0.0699 0.0827 0.3786 + 6657TIP3 H175363 6.133 -0.002 12.732 0.5066 0.3517 0.3998 + 6657TIP3 H275364 6.185 0.047 12.598 0.1421 1.1080 0.5283 + 6658TIP3 OH275365 2.374 6.409 9.846 -0.0765 -0.0661 -0.1620 + 6658TIP3 H175366 2.446 6.374 9.795 0.4581 2.0281 -0.9543 + 6658TIP3 H275367 2.296 6.368 9.810 0.4630 0.0482 -1.4852 + 6659TIP3 OH275368 3.208 8.614 8.176 -0.4246 0.3324 -0.3246 + 6659TIP3 H175369 3.291 8.596 8.132 -1.1128 -2.1987 -0.7857 + 6659TIP3 H275370 3.224 8.593 8.268 -0.4946 -0.0159 -0.3889 + 6660TIP3 OH275371 2.295 10.271 15.440 0.2426 0.0662 0.4674 + 6660TIP3 H175372 2.210 10.258 15.400 -0.5331 1.6442 1.5166 + 6660TIP3 H275373 2.355 10.285 15.367 -0.2120 -1.8071 -0.3212 + 6661TIP3 OH275374 2.028 10.057 7.973 0.3095 0.4068 0.0036 + 6661TIP3 H175375 1.964 10.066 8.043 1.1634 0.0407 0.8589 + 6661TIP3 H275376 2.027 9.964 7.951 0.7551 0.3459 0.2290 + 6662TIP3 OH275377 11.216 1.178 12.563 0.7252 -0.0092 0.0635 + 6662TIP3 H175378 11.296 1.228 12.581 0.9908 0.5835 -2.4276 + 6662TIP3 H275379 11.145 1.242 12.572 0.8464 0.2571 -0.7901 + 6663TIP3 OH275380 9.947 2.531 15.740 0.1793 0.2525 -0.8434 + 6663TIP3 H175381 9.940 2.487 15.656 -0.4948 0.9731 -1.1733 + 6663TIP3 H275382 10.036 2.565 15.743 0.1296 0.4253 -1.3700 + 6664TIP3 OH275383 7.996 7.574 12.397 -0.2390 -0.4041 -0.1675 + 6664TIP3 H175384 8.000 7.533 12.483 0.0566 -0.3633 -0.1616 + 6664TIP3 H275385 8.087 7.589 12.373 -0.3439 0.2453 -0.1755 + 6665TIP3 OH275386 5.368 5.397 8.225 -0.7173 -0.3705 0.1791 + 6665TIP3 H175387 5.301 5.352 8.173 -0.8042 0.2336 -0.2548 + 6665TIP3 H275388 5.451 5.359 8.197 -0.8261 -0.5883 0.1574 + 6666TIP3 OH275389 4.055 6.495 14.554 0.2665 -0.2237 -0.1849 + 6666TIP3 H175390 4.071 6.402 14.570 1.1761 0.0495 0.5882 + 6666TIP3 H275391 4.112 6.541 14.617 0.2235 0.8602 -0.9043 + 6667TIP3 OH275392 7.229 0.128 9.921 -0.4147 -0.5505 -0.4203 + 6667TIP3 H175393 7.229 0.144 9.827 -1.5774 -0.0637 -0.3458 + 6667TIP3 H275394 7.176 0.050 9.932 -2.5839 0.9051 0.0402 + 6668TIP3 OH275395 10.872 4.299 14.521 0.5872 0.0991 0.0427 + 6668TIP3 H175396 10.919 4.249 14.455 1.3856 -0.3902 0.9693 + 6668TIP3 H275397 10.925 4.292 14.600 0.3848 1.8823 0.3684 + 6669TIP3 OH275398 1.139 3.531 9.523 0.5093 0.2824 0.3930 + 6669TIP3 H175399 1.183 3.599 9.574 -1.8034 1.1775 1.3016 + 6669TIP3 H275400 1.089 3.481 9.588 -0.8517 0.1346 -0.7304 + 6670TIP3 OH275401 7.540 11.073 8.725 -0.0781 -0.0589 0.3488 + 6670TIP3 H175402 7.495 11.017 8.788 0.9843 -0.2844 0.9374 + 6670TIP3 H275403 7.589 11.012 8.669 -0.2839 0.1913 -0.1091 + 6671TIP3 OH275404 2.571 9.001 10.262 0.2275 -0.0690 0.1662 + 6671TIP3 H175405 2.486 8.984 10.303 0.3856 -0.5024 0.3149 + 6671TIP3 H275406 2.599 8.917 10.227 1.6278 -0.4613 2.0849 + 6672TIP3 OH275407 2.091 1.693 8.130 -0.4342 -0.1347 -0.1684 + 6672TIP3 H175408 2.167 1.634 8.132 -0.6563 -0.4131 1.5863 + 6672TIP3 H275409 2.035 1.658 8.061 1.0760 0.1924 -1.6573 + 6673TIP3 OH275410 4.167 8.101 13.972 0.0422 0.0400 0.2219 + 6673TIP3 H175411 4.226 8.174 13.953 -0.5303 0.4082 -0.1903 + 6673TIP3 H275412 4.203 8.027 13.923 -0.9482 0.7661 -1.6946 + 6674TIP3 OH275413 6.224 1.465 11.276 0.1470 0.4829 -0.6653 + 6674TIP3 H175414 6.298 1.474 11.337 -1.3077 -1.4839 1.5543 + 6674TIP3 H275415 6.151 1.506 11.320 -1.1888 -1.8737 -0.5133 + 6675TIP3 OH275416 11.335 4.446 13.055 1.2181 -0.1113 0.3034 + 6675TIP3 H175417 11.345 4.479 13.144 -0.3969 -0.5762 0.7055 + 6675TIP3 H275418 11.373 4.358 13.057 -0.2865 -0.7937 1.0399 + 6676TIP3 OH275419 8.964 4.207 12.379 0.5657 0.0676 -0.2915 + 6676TIP3 H175420 8.974 4.292 12.335 -2.3668 0.7586 0.1169 + 6676TIP3 H275421 8.949 4.230 12.471 -0.2579 -0.8660 -0.1754 + 6677TIP3 OH275422 1.541 4.623 11.607 0.3287 -0.4881 0.1645 + 6677TIP3 H175423 1.606 4.691 11.587 2.2085 -1.7577 1.6183 + 6677TIP3 H275424 1.590 4.541 11.601 -0.3679 -1.3441 3.9233 + 6678TIP3 OH275425 8.640 2.675 9.400 0.5474 0.0749 0.0821 + 6678TIP3 H175426 8.584 2.681 9.323 0.1087 -2.1044 0.1621 + 6678TIP3 H275427 8.728 2.690 9.367 0.1343 1.8587 -0.3334 + 6679TIP3 OH275428 9.822 10.845 9.479 -0.3579 -0.4058 0.6817 + 6679TIP3 H175429 9.781 10.839 9.565 0.3836 0.3110 1.1019 + 6679TIP3 H275430 9.858 10.934 9.475 0.3228 -0.6932 -0.0348 + 6680TIP3 OH275431 9.679 4.789 8.526 -0.2289 0.5551 0.0514 + 6680TIP3 H175432 9.676 4.786 8.621 -0.0693 1.7109 0.1112 + 6680TIP3 H275433 9.618 4.858 8.502 0.2578 0.7637 -0.6396 + 6681TIP3 OH275434 8.227 7.853 13.373 0.2707 0.2231 0.0201 + 6681TIP3 H175435 8.162 7.783 13.371 -1.0224 1.4021 -1.2527 + 6681TIP3 H275436 8.223 7.892 13.286 0.5229 2.2481 0.8539 + 6682TIP3 OH275437 6.191 6.542 9.858 0.1917 0.6635 -0.3350 + 6682TIP3 H175438 6.248 6.615 9.833 0.4737 0.4628 -0.2800 + 6682TIP3 H275439 6.134 6.529 9.782 0.7280 0.3652 -0.6864 + 6683TIP3 OH275440 9.518 7.162 8.908 0.3247 -0.0125 0.2286 + 6683TIP3 H175441 9.496 7.217 8.833 0.7035 -0.2361 -0.0482 + 6683TIP3 H275442 9.511 7.220 8.983 -0.2389 0.1679 0.0442 + 6684TIP3 OH275443 6.892 3.295 11.519 0.2049 -0.4231 -0.5529 + 6684TIP3 H175444 6.901 3.213 11.471 1.3300 -1.2426 0.9855 + 6684TIP3 H275445 6.981 3.326 11.533 -0.1137 0.0918 0.4953 + 6685TIP3 OH275446 11.132 8.595 9.184 0.2428 -0.4989 -0.2152 + 6685TIP3 H175447 11.138 8.679 9.138 -0.7668 1.2597 2.5912 + 6685TIP3 H275448 11.041 8.569 9.174 0.5299 -1.2470 -0.9876 + 6686TIP3 OH275449 7.461 2.661 15.832 -0.0047 0.2631 0.1306 + 6686TIP3 H175450 7.490 2.608 15.758 0.1087 -0.9092 0.9834 + 6686TIP3 H275451 7.536 2.718 15.851 0.7946 -0.9190 0.6674 + 6687TIP3 OH275452 6.788 8.318 10.429 0.0831 0.0246 0.4594 + 6687TIP3 H175453 6.737 8.238 10.434 0.1559 -0.0714 -0.2800 + 6687TIP3 H275454 6.749 8.368 10.357 1.3284 -0.2825 -0.4597 + 6688TIP3 OH275455 3.920 6.785 14.487 -0.1595 -1.0499 0.6391 + 6688TIP3 H175456 3.935 6.692 14.502 1.6030 -0.8245 0.4965 + 6688TIP3 H275457 4.000 6.815 14.443 0.0162 0.8303 2.1126 + 6689TIP3 OH275458 5.516 6.342 11.163 -0.4398 -0.1896 0.2397 + 6689TIP3 H175459 5.580 6.373 11.228 0.2145 1.4455 -1.1051 + 6689TIP3 H275460 5.462 6.419 11.145 -1.0885 -0.8249 -0.5988 + 6690TIP3 OH275461 5.757 1.256 10.942 -0.5516 -0.1790 -0.5841 + 6690TIP3 H175462 5.725 1.219 10.859 -1.0855 -1.2886 0.0939 + 6690TIP3 H275463 5.759 1.182 11.002 -0.6340 0.7031 0.5413 + 6691TIP3 OH275464 4.632 8.439 12.902 0.2089 0.5473 0.0396 + 6691TIP3 H175465 4.698 8.450 12.971 -0.8055 1.3756 0.9170 + 6691TIP3 H275466 4.549 8.441 12.949 -0.4798 0.4551 -1.1512 + 6692TIP3 OH275467 6.064 4.565 9.329 0.3316 0.3102 -0.1179 + 6692TIP3 H175468 6.155 4.546 9.353 -0.5409 -0.5155 3.0443 + 6692TIP3 H275469 6.051 4.519 9.246 1.7571 -3.0203 1.3083 + 6693TIP3 OH275470 9.860 6.587 8.031 -0.0890 0.1707 -0.1105 + 6693TIP3 H175471 9.768 6.560 8.041 -0.1546 1.1212 3.0530 + 6693TIP3 H275472 9.855 6.678 8.002 -0.0776 -0.1036 -1.0140 + 6694TIP3 OH275473 8.215 6.993 12.074 0.4063 -0.1336 -0.2037 + 6694TIP3 H175474 8.128 7.030 12.088 0.0464 -0.6504 -0.9966 + 6694TIP3 H275475 8.267 7.068 12.043 0.2920 0.2136 0.4351 + 6695TIP3 OH275476 9.244 9.631 15.712 -0.3172 0.5993 0.0626 + 6695TIP3 H175477 9.176 9.661 15.652 -0.1770 0.1400 -0.3221 + 6695TIP3 H275478 9.237 9.536 15.713 -1.3849 0.6393 2.0194 + 6696TIP3 OH275479 8.954 2.906 11.464 0.6216 0.0704 -0.1066 + 6696TIP3 H175480 8.901 2.921 11.386 -2.5952 -0.3569 1.8366 + 6696TIP3 H275481 8.932 2.818 11.492 1.0317 0.4987 1.7350 + 6697TIP3 OH275482 11.671 0.271 11.137 -0.0915 -0.3921 0.4252 + 6697TIP3 H175483 11.687 0.331 11.065 -0.2091 0.2539 0.9287 + 6697TIP3 H275484 11.583 0.237 11.122 -0.0323 -0.4259 0.1487 + 6698TIP3 OH275485 9.681 8.406 10.906 0.2034 -0.3635 -0.1663 + 6698TIP3 H175486 9.630 8.435 10.981 -0.4565 1.9330 -1.4124 + 6698TIP3 H275487 9.702 8.315 10.925 -1.8589 -0.5216 1.7486 + 6699TIP3 OH275488 9.242 8.464 8.525 -0.1698 0.4880 0.1010 + 6699TIP3 H175489 9.314 8.412 8.561 -0.2228 1.1354 1.1894 + 6699TIP3 H275490 9.270 8.485 8.436 0.8905 0.5277 0.4291 + 6700TIP3 OH275491 5.899 6.123 12.993 0.3027 0.0709 0.0157 + 6700TIP3 H175492 5.874 6.035 13.020 -0.1183 0.1995 0.0439 + 6700TIP3 H275493 5.969 6.148 13.054 0.5648 -0.3200 -0.1191 + 6701TIP3 OH275494 9.908 4.675 9.360 -0.5658 -0.8801 -0.1644 + 6701TIP3 H175495 9.991 4.679 9.313 -0.7756 -2.7345 -0.7797 + 6701TIP3 H275496 9.881 4.766 9.369 1.1158 -0.2935 -0.6844 + 6702TIP3 OH275497 10.983 4.909 9.956 -0.4459 0.1551 0.0495 + 6702TIP3 H175498 10.910 4.905 9.895 -0.3931 0.5800 -0.0470 + 6702TIP3 H275499 10.943 4.916 10.042 -0.5256 0.8929 -0.0399 + 6703TIP3 OH275500 5.373 1.943 12.616 -0.7573 0.0634 0.3461 + 6703TIP3 H175501 5.363 1.850 12.596 -1.6981 0.0124 0.9424 + 6703TIP3 H275502 5.323 1.987 12.548 -0.6034 0.1136 0.2652 + 6704TIP3 OH275503 5.476 1.459 13.939 -0.1580 0.5095 -0.3119 + 6704TIP3 H175504 5.514 1.492 14.021 -0.9643 0.8930 -0.0748 + 6704TIP3 H275505 5.437 1.537 13.898 -0.3569 0.1968 -0.7221 + 6705TIP3 OH275506 5.590 2.723 9.208 0.2780 0.0715 0.6858 + 6705TIP3 H175507 5.679 2.687 9.205 0.3068 0.1913 -0.7477 + 6705TIP3 H275508 5.598 2.808 9.164 -0.6251 -0.1126 0.1451 + 6706TIP3 OH275509 5.302 8.030 9.048 -0.6899 -0.2770 -0.1981 + 6706TIP3 H175510 5.234 7.999 8.988 -1.7629 1.4908 0.0063 + 6706TIP3 H275511 5.255 8.086 9.109 1.0727 1.7725 -0.6014 + 6707TIP3 OH275512 8.687 2.357 15.649 -0.1207 0.3625 -0.1443 + 6707TIP3 H175513 8.653 2.446 15.655 -0.5635 0.1365 0.9670 + 6707TIP3 H275514 8.713 2.335 15.739 -1.6944 -1.2685 -0.0326 + 6708TIP3 OH275515 2.782 2.494 9.683 0.4027 -0.0801 0.4637 + 6708TIP3 H175516 2.736 2.450 9.611 0.1537 -1.2686 1.3191 + 6708TIP3 H275517 2.720 2.558 9.716 -0.4134 -1.1753 1.1392 + 6709TIP3 OH275518 5.387 4.910 11.198 0.4652 -0.1125 0.3284 + 6709TIP3 H175519 5.367 4.825 11.158 -0.9020 0.1198 0.4842 + 6709TIP3 H275520 5.479 4.925 11.176 0.3347 -0.9768 -0.9233 + 6710TIP3 OH275521 9.268 3.861 12.381 0.0047 -0.0849 -0.1107 + 6710TIP3 H175522 9.235 3.942 12.342 1.5156 -0.3127 -2.0057 + 6710TIP3 H275523 9.257 3.873 12.475 -0.3914 2.0432 -0.3899 + 6711TIP3 OH275524 10.560 11.368 12.357 0.5358 0.5025 -0.1780 + 6711TIP3 H175525 10.608 11.446 12.385 1.4622 0.7281 -2.2329 + 6711TIP3 H275526 10.617 11.326 12.293 -0.9851 -0.5562 -0.9053 + 6712TIP3 OH275527 1.401 9.706 15.312 -0.0689 -0.0543 -0.5940 + 6712TIP3 H175528 1.430 9.796 15.294 -0.5829 0.4924 1.1853 + 6712TIP3 H275529 1.434 9.688 15.400 0.0785 -1.6547 -0.9534 + 6713TIP3 OH275530 4.796 10.578 7.998 0.1382 0.9164 -0.2767 + 6713TIP3 H175531 4.863 10.599 7.932 -0.5514 -0.5682 -1.4919 + 6713TIP3 H275532 4.763 10.492 7.973 -1.4054 1.0907 0.9973 + 6714TIP3 OH275533 4.846 7.177 11.307 -0.4611 -0.0496 -0.2839 + 6714TIP3 H175534 4.826 7.131 11.389 -0.9006 0.7763 0.0860 + 6714TIP3 H275535 4.938 7.201 11.315 0.3005 -2.3386 -1.2363 + 6715TIP3 OH275536 4.185 4.108 9.654 -0.4670 0.4076 -0.1066 + 6715TIP3 H175537 4.110 4.058 9.622 -0.8706 1.2626 -0.5302 + 6715TIP3 H275538 4.153 4.198 9.658 -0.6256 0.3433 3.2250 + 6716TIP3 OH275539 4.808 8.688 16.074 0.1553 -0.1188 -0.2044 + 6716TIP3 H175540 4.794 8.599 16.041 0.8597 -0.4868 0.4729 + 6716TIP3 H275541 4.817 8.678 16.169 0.5779 0.6278 -0.1560 + 6717TIP3 OH275542 5.449 3.592 14.014 0.3035 0.1120 0.1866 + 6717TIP3 H175543 5.428 3.618 14.103 -1.1594 0.1684 -0.1402 + 6717TIP3 H275544 5.426 3.668 13.960 1.3771 0.1602 -0.2252 + 6718TIP3 OH275545 1.629 7.631 13.528 -0.9028 1.0394 0.3106 + 6718TIP3 H175546 1.596 7.672 13.608 -1.9465 0.3994 0.2302 + 6718TIP3 H275547 1.724 7.634 13.537 -1.0011 0.1307 2.0319 + 6719TIP3 OH275548 4.472 3.154 11.160 -0.1954 -0.1929 -0.2318 + 6719TIP3 H175549 4.406 3.157 11.230 -2.1225 -3.8957 -1.6008 + 6719TIP3 H275550 4.422 3.170 11.080 0.9653 -0.8955 -1.1313 + 6720TIP3 OH275551 9.853 10.078 15.052 -0.4572 0.1080 0.6596 + 6720TIP3 H175552 9.898 10.028 15.120 0.9835 1.2890 0.6468 + 6720TIP3 H275553 9.854 10.021 14.975 -0.0974 -0.3909 1.0315 + 6721TIP3 OH275554 5.060 3.245 10.916 -0.1072 0.5921 -0.5274 + 6721TIP3 H175555 5.086 3.159 10.950 -0.7892 1.7238 3.2663 + 6721TIP3 H275556 5.087 3.243 10.824 -0.0872 -3.6396 -0.6511 + 6722TIP3 OH275557 7.564 0.195 16.182 -0.0720 -0.0779 -0.1247 + 6722TIP3 H175558 7.576 0.285 16.212 2.3782 -1.2216 2.8386 + 6722TIP3 H275559 7.653 0.161 16.171 -0.9202 -2.2646 -0.7570 + 6723TIP3 OH275560 2.825 4.694 11.706 0.2849 0.9593 0.1502 + 6723TIP3 H175561 2.735 4.669 11.685 0.7293 -2.2541 1.4419 + 6723TIP3 H275562 2.839 4.776 11.659 -2.9180 0.9677 -1.0271 + 6724TIP3 OH275563 7.417 1.147 10.560 -0.0733 -0.7511 0.7889 + 6724TIP3 H175564 7.464 1.190 10.631 -1.0331 1.8002 0.0077 + 6724TIP3 H275565 7.482 1.088 10.521 1.3385 -0.0569 1.9610 + 6725TIP3 OH275566 5.564 9.555 15.563 0.4764 -0.2860 0.0272 + 6725TIP3 H175567 5.584 9.648 15.575 1.1797 -0.2795 -1.0849 + 6725TIP3 H275568 5.649 9.510 15.572 -0.1438 -1.1004 2.7603 + 6726TIP3 OH275569 8.303 8.101 16.126 -0.0935 -0.0610 0.1348 + 6726TIP3 H175570 8.285 8.194 16.141 -0.1518 -0.1681 0.7717 + 6726TIP3 H275571 8.223 8.066 16.089 0.3097 0.3763 -1.2312 + 6727TIP3 OH275572 2.362 8.739 9.552 -0.9657 -0.9078 0.2438 + 6727TIP3 H175573 2.288 8.691 9.515 -2.3692 -1.4446 3.4260 + 6727TIP3 H275574 2.323 8.793 9.621 1.4101 0.2031 0.8122 + 6728TIP3 OH275575 10.990 0.136 9.835 -0.3572 -0.2379 0.1376 + 6728TIP3 H175576 10.980 0.043 9.814 0.3818 -0.6890 1.6321 + 6728TIP3 H275577 10.909 0.159 9.882 -0.7865 0.0406 -0.7161 + 6729TIP3 OH275578 4.463 6.807 14.199 0.4744 -0.7341 -0.2692 + 6729TIP3 H175579 4.518 6.881 14.224 1.5861 -1.8853 0.8432 + 6729TIP3 H275580 4.440 6.824 14.107 3.2674 -0.5244 -1.0210 + 6730TIP3 OH275581 2.121 3.396 8.636 0.1246 0.4636 0.1494 + 6730TIP3 H175582 2.048 3.419 8.693 0.4968 -0.0319 0.8501 + 6730TIP3 H275583 2.144 3.306 8.662 1.1948 0.7315 0.1731 + 6731TIP3 OH275584 0.025 7.650 13.577 0.6590 0.7003 -0.6720 + 6731TIP3 H175585 0.074 7.578 13.615 -0.1457 1.1693 1.3956 + 6731TIP3 H275586 -0.063 7.643 13.615 0.3106 2.2575 -1.0953 + 6732TIP3 OH275587 6.336 10.752 11.953 0.3960 -0.6099 -0.2961 + 6732TIP3 H175588 6.296 10.774 11.869 0.2365 1.6005 0.3081 + 6732TIP3 H275589 6.330 10.656 11.958 -2.0342 -0.6011 -1.5825 + 6733TIP3 OH275590 4.436 4.561 13.758 -0.1909 -0.0020 0.0236 + 6733TIP3 H175591 4.388 4.621 13.815 0.0809 -0.7712 1.0785 + 6733TIP3 H275592 4.485 4.619 13.700 -0.0080 0.8179 0.9637 + 6734TIP3 OH275593 11.015 9.738 12.732 0.1613 0.1332 0.3975 + 6734TIP3 H175594 11.028 9.790 12.653 0.9430 0.6572 0.8604 + 6734TIP3 H275595 11.055 9.653 12.712 -0.7479 -0.1601 -0.2097 + 6735TIP3 OH275596 2.953 10.282 12.945 -0.2102 0.1068 -0.3536 + 6735TIP3 H175597 2.891 10.261 12.876 -0.7564 1.8016 -0.4233 + 6735TIP3 H275598 2.917 10.359 12.987 1.3361 0.5344 0.2666 + 6736TIP3 OH275599 8.217 6.860 9.085 -0.5599 -0.1468 -0.6590 + 6736TIP3 H175600 8.272 6.807 9.142 -4.6069 -2.5536 1.4650 + 6736TIP3 H275601 8.232 6.824 8.997 0.6558 -1.2204 -0.0430 + 6737TIP3 OH275602 0.023 4.311 13.361 -0.2727 -0.4441 -0.2095 + 6737TIP3 H175603 0.076 4.256 13.419 -0.9737 -0.6524 0.2559 + 6737TIP3 H275604 0.072 4.315 13.280 0.7099 -0.1946 0.3802 + 6738TIP3 OH275605 3.603 3.576 11.601 -0.2353 0.2192 0.4772 + 6738TIP3 H175606 3.535 3.621 11.550 -1.4827 -0.2102 1.6803 + 6738TIP3 H275607 3.556 3.545 11.679 1.1034 -1.1760 0.7482 + 6739TIP3 OH275608 6.170 7.379 8.739 0.3868 -0.5846 0.2978 + 6739TIP3 H175609 6.171 7.359 8.646 1.1410 -1.9925 0.5738 + 6739TIP3 H275610 6.084 7.417 8.755 0.1344 -0.6150 -0.9066 + 6740TIP3 OH275611 2.501 0.670 13.868 0.1133 0.2754 -0.1492 + 6740TIP3 H175612 2.565 0.630 13.809 -1.1446 -0.9518 -0.7414 + 6740TIP3 H275613 2.417 0.662 13.822 -0.5331 1.4989 0.7682 + 6741TIP3 OH275614 10.077 1.115 9.404 -0.0061 0.1096 -0.3125 + 6741TIP3 H175615 10.048 1.027 9.383 0.9963 -0.0028 -1.3400 + 6741TIP3 H275616 10.153 1.103 9.461 -1.2709 0.3840 1.5351 + 6742TIP3 OH275617 6.877 10.909 12.165 -0.3746 0.0542 -0.0801 + 6742TIP3 H175618 6.881 10.960 12.246 3.3903 -0.2691 0.1199 + 6742TIP3 H275619 6.848 10.822 12.192 -1.4304 0.5582 0.4696 + 6743TIP3 OH275620 0.756 10.367 10.928 0.2336 -0.0552 -0.1345 + 6743TIP3 H175621 0.826 10.374 10.993 0.3474 -0.6076 -0.1920 + 6743TIP3 H275622 0.781 10.430 10.860 1.1960 -0.9354 -0.6272 + 6744TIP3 OH275623 8.655 6.593 15.150 -0.1423 0.3784 0.3209 + 6744TIP3 H175624 8.750 6.595 15.149 -0.1388 0.0977 0.0702 + 6744TIP3 H275625 8.631 6.539 15.075 -0.5074 0.6921 0.2099 + 6745TIP3 OH275626 10.241 2.430 9.725 -0.4721 -0.3074 -0.4888 + 6745TIP3 H175627 10.215 2.357 9.782 -1.8713 0.8010 0.3597 + 6745TIP3 H275628 10.313 2.472 9.772 1.4703 -2.0062 -1.7415 + 6746TIP3 OH275629 10.210 6.525 7.913 0.3158 0.2103 -0.7734 + 6746TIP3 H175630 10.288 6.563 7.953 0.9225 -1.5307 -0.2507 + 6746TIP3 H275631 10.221 6.539 7.819 0.9220 0.5428 -0.6552 + 6747TIP3 OH275632 6.977 1.459 9.375 -0.0154 0.2854 -0.4693 + 6747TIP3 H175633 7.070 1.478 9.360 -0.2955 1.6513 -0.6704 + 6747TIP3 H275634 6.961 1.376 9.331 1.2979 -0.3962 0.2908 + 6748TIP3 OH275635 2.626 1.217 14.683 -0.1117 -0.4373 0.2977 + 6748TIP3 H175636 2.585 1.228 14.597 0.4403 0.3174 0.1159 + 6748TIP3 H275637 2.556 1.236 14.746 -0.4347 -0.6775 0.0148 + 6749TIP3 OH275638 7.251 9.899 12.948 -0.4395 -0.2645 0.2502 + 6749TIP3 H175639 7.272 9.923 12.857 -0.6445 0.4698 0.3864 + 6749TIP3 H275640 7.212 9.812 12.941 -1.8653 0.4027 -0.5549 + 6750TIP3 OH275641 4.527 9.116 9.412 -0.4344 -0.2553 0.7961 + 6750TIP3 H175642 4.515 9.041 9.469 -0.9727 -2.2216 -1.7266 + 6750TIP3 H275643 4.578 9.082 9.338 0.6613 2.2673 0.2780 + 6751TIP3 OH275644 9.918 10.407 14.995 0.7844 0.6350 0.2173 + 6751TIP3 H175645 9.981 10.449 14.937 0.8735 -0.2587 -0.3608 + 6751TIP3 H275646 9.970 10.342 15.043 0.9185 1.9747 2.0263 + 6752TIP3 OH275647 10.050 6.140 11.606 -0.0129 0.6017 -0.2634 + 6752TIP3 H175648 9.982 6.093 11.656 0.5616 -0.6379 -0.6327 + 6752TIP3 H275649 10.008 6.160 11.523 -0.6579 1.8379 0.3277 + 6753TIP3 OH275650 2.610 8.743 10.160 0.3183 -0.5264 -0.0385 + 6753TIP3 H175651 2.692 8.749 10.110 0.5801 0.0554 0.4585 + 6753TIP3 H275652 2.623 8.667 10.217 0.9317 0.1949 0.7936 + 6754TIP3 OH275653 4.640 5.266 13.020 0.5280 0.2523 0.2912 + 6754TIP3 H175654 4.574 5.315 13.070 0.0669 -0.9788 0.9398 + 6754TIP3 H275655 4.681 5.209 13.085 0.9583 -0.3091 -0.4680 + 6755TIP3 OH275656 8.298 2.074 12.410 0.0825 -0.3279 0.0651 + 6755TIP3 H175657 8.359 2.079 12.483 1.2302 -0.2391 -0.8631 + 6755TIP3 H275658 8.332 2.137 12.346 -0.5671 -0.8151 -0.7843 + 6756TIP3 OH275659 4.016 6.221 13.377 -0.1137 -0.0815 0.6022 + 6756TIP3 H175660 3.952 6.284 13.343 -0.4145 0.8460 2.6692 + 6756TIP3 H275661 4.078 6.208 13.306 -1.9301 -0.0776 -1.0606 + 6757TIP3 OH275662 3.261 11.237 12.066 -0.0300 -0.6406 -0.6703 + 6757TIP3 H175663 3.338 11.261 12.117 -0.4220 0.1509 -0.4398 + 6757TIP3 H275664 3.287 11.157 12.019 0.3844 -1.2907 0.6302 + 6758TIP3 OH275665 6.907 2.064 16.807 -0.3160 -0.2860 0.0006 + 6758TIP3 H175666 6.926 1.970 16.810 -0.1594 -0.2478 0.2250 + 6758TIP3 H275667 6.979 2.104 16.854 -0.2085 -0.0234 -0.3811 + 6759TIP3 OH275668 6.196 3.652 10.935 0.1552 0.0210 -0.0040 + 6759TIP3 H175669 6.145 3.711 10.879 0.3447 1.1291 0.9411 + 6759TIP3 H275670 6.286 3.666 10.908 0.2406 0.5065 0.5157 + 6760TIP3 OH275671 11.564 5.000 10.119 -0.1926 0.7071 -0.0078 + 6760TIP3 H175672 11.598 4.911 10.125 1.3690 1.1801 -1.1755 + 6760TIP3 H275673 11.474 4.994 10.152 -0.4144 -1.4506 -0.8751 + 6761TIP3 OH275674 2.577 0.939 10.413 0.6102 0.0487 -0.1193 + 6761TIP3 H175675 2.627 1.013 10.448 -1.3527 1.4322 -0.0507 + 6761TIP3 H275676 2.536 0.899 10.489 1.1363 -0.7201 -0.2308 + 6762TIP3 OH275677 2.682 10.878 9.069 0.9970 0.0945 0.0450 + 6762TIP3 H175678 2.686 10.949 9.133 1.0552 -0.0781 0.2356 + 6762TIP3 H275679 2.773 10.851 9.058 0.8425 -0.9399 1.1001 + 6763TIP3 OH275680 5.951 1.231 14.923 -0.6150 -0.0366 0.0486 + 6763TIP3 H175681 5.887 1.167 14.953 -0.0805 0.1088 1.6194 + 6763TIP3 H275682 5.954 1.220 14.828 -1.7648 -1.1541 0.1161 + 6764TIP3 OH275683 8.667 9.458 9.860 -0.8803 0.2065 -0.2788 + 6764TIP3 H175684 8.626 9.541 9.883 -0.6528 -0.0272 1.0713 + 6764TIP3 H275685 8.616 9.392 9.908 -0.4949 -0.3388 -0.6074 + 6765TIP3 OH275686 10.459 6.035 8.346 -0.4186 -0.1027 -0.5576 + 6765TIP3 H175687 10.407 6.088 8.285 -2.3511 -0.3739 0.7470 + 6765TIP3 H275688 10.394 5.995 8.404 1.3218 1.0729 2.4309 + 6766TIP3 OH275689 5.837 7.802 9.543 -0.6761 0.6169 0.2360 + 6766TIP3 H175690 5.913 7.807 9.484 -0.4804 -0.5205 0.3784 + 6766TIP3 H275691 5.806 7.892 9.549 -0.9644 0.7299 -1.9582 + 6767TIP3 OH275692 4.445 8.170 13.453 -0.1181 0.3289 -0.2511 + 6767TIP3 H175693 4.446 8.264 13.436 0.1884 0.7035 1.6279 + 6767TIP3 H275694 4.355 8.152 13.479 -0.4356 -0.1205 -1.5886 + 6768TIP3 OH275695 9.664 4.653 12.048 0.4340 -0.1141 0.1747 + 6768TIP3 H175696 9.740 4.709 12.064 -0.5134 1.3912 -0.4369 + 6768TIP3 H275697 9.667 4.634 11.955 -0.5191 0.8669 -0.0754 + 6769TIP3 OH275698 3.715 2.876 8.813 -0.3656 0.0294 0.0808 + 6769TIP3 H175699 3.745 2.935 8.882 1.0165 0.7133 -1.0438 + 6769TIP3 H275700 3.663 2.931 8.755 -2.2625 -0.7343 0.9950 + 6770TIP3 OH275701 1.328 8.203 10.079 -0.2905 -0.3471 0.1163 + 6770TIP3 H175702 1.316 8.189 10.173 -0.6380 3.2164 0.7498 + 6770TIP3 H275703 1.422 8.214 10.068 -0.1980 -1.2722 -0.0644 + 6771TIP3 OH275704 8.460 2.187 10.948 0.2500 -0.0681 -0.0464 + 6771TIP3 H175705 8.544 2.180 10.903 -0.3143 -0.1676 -1.1041 + 6771TIP3 H275706 8.405 2.122 10.906 -1.2740 1.9989 -1.4404 + 6772TIP3 OH275707 8.781 7.133 9.448 -0.1553 -0.3714 0.2985 + 6772TIP3 H175708 8.847 7.202 9.454 -0.9637 0.4640 -0.2803 + 6772TIP3 H275709 8.747 7.124 9.537 -0.0808 -0.0010 0.3658 + 6773TIP3 OH275710 3.727 10.956 13.582 -0.5675 -0.1342 0.4015 + 6773TIP3 H175711 3.718 11.016 13.508 -0.5489 -1.3843 -0.6426 + 6773TIP3 H275712 3.639 10.925 13.599 -0.2795 -1.8036 -0.8197 + 6774TIP3 OH275713 2.041 10.996 10.735 -0.1065 -0.0109 -0.2212 + 6774TIP3 H175714 1.997 10.941 10.801 0.3991 0.4089 0.4849 + 6774TIP3 H275715 2.076 11.069 10.786 -0.4515 0.7774 -1.0933 + 6775TIP3 OH275716 11.423 10.658 13.692 -0.0247 0.2971 -0.1325 + 6775TIP3 H175717 11.475 10.682 13.615 -0.0251 -0.3133 -0.3344 + 6775TIP3 H275718 11.387 10.572 13.670 -0.6151 0.4370 0.2618 + 6776TIP3 OH275719 4.767 8.085 22.132 -0.2441 -0.1233 -0.1686 + 6776TIP3 H175720 4.861 8.101 22.141 -0.0994 -1.6178 1.4892 + 6776TIP3 H275721 4.753 8.079 22.037 1.0302 1.6134 -0.5119 + 6777TIP3 OH275722 1.825 10.765 12.496 0.0487 0.2705 -0.2267 + 6777TIP3 H175723 1.899 10.712 12.524 -1.0315 -1.2158 -0.0589 + 6777TIP3 H275724 1.850 10.855 12.518 1.2378 -0.3367 1.0711 + 6778TIP3 OH275725 4.655 8.850 8.952 -0.2754 0.3641 -0.2026 + 6778TIP3 H175726 4.661 8.941 8.923 -3.3856 0.7154 -0.0943 + 6778TIP3 H275727 4.602 8.807 8.885 2.9283 -2.0624 -1.4704 + 6779TIP3 OH275728 3.593 1.452 14.114 -0.0790 -0.5172 0.2334 + 6779TIP3 H175729 3.515 1.456 14.059 0.1442 -1.2786 -0.1544 + 6779TIP3 H275730 3.598 1.361 14.142 -0.3555 -0.0731 1.7878 + 6780TIP3 OH275731 2.524 5.725 7.170 -0.3976 0.1364 0.2060 + 6780TIP3 H175732 2.611 5.763 7.159 0.0714 -0.9003 0.2015 + 6780TIP3 H275733 2.529 5.678 7.253 -1.5994 1.7280 1.2361 + 6781TIP3 OH275734 5.209 0.238 7.364 0.0715 0.1182 0.3372 + 6781TIP3 H175735 5.302 0.255 7.372 0.0442 1.0759 -1.0317 + 6781TIP3 H275736 5.167 0.315 7.402 -0.1495 -0.0074 0.3536 + 6782TIP3 OH275737 6.793 5.784 15.299 0.5763 0.1678 0.6850 + 6782TIP3 H175738 6.856 5.816 15.363 1.1724 -0.2862 0.3329 + 6782TIP3 H275739 6.708 5.793 15.343 0.9607 -0.0303 1.4939 + 6783TIP3 OH275740 9.998 0.702 11.578 -0.2174 0.5342 0.4381 + 6783TIP3 H175741 9.976 0.651 11.656 1.8165 1.8692 1.9679 + 6783TIP3 H275742 10.062 0.648 11.532 -0.8754 0.0748 0.0373 + 6784TIP3 OH275743 4.647 0.343 15.062 0.0196 -0.0801 -0.1103 + 6784TIP3 H175744 4.574 0.304 15.014 1.1656 -1.1941 -1.0016 + 6784TIP3 H275745 4.725 0.301 15.026 1.0874 0.7865 1.1038 + 6785TIP3 OH275746 2.362 10.776 14.929 -0.6511 0.5007 -0.2191 + 6785TIP3 H175747 2.335 10.784 14.837 1.4753 2.7896 -0.7705 + 6785TIP3 H275748 2.415 10.696 14.931 -0.0679 0.8408 -1.1953 + 6786TIP3 OH275749 5.747 3.325 14.986 0.3318 0.1810 -0.2801 + 6786TIP3 H175750 5.801 3.349 14.911 0.1156 2.3197 0.1808 + 6786TIP3 H275751 5.738 3.407 15.036 -1.2969 -0.6902 0.9391 + 6787TIP3 OH275752 6.345 5.119 12.511 0.5306 0.3415 -0.8928 + 6787TIP3 H175753 6.328 5.088 12.422 -0.1611 1.7495 -1.2944 + 6787TIP3 H275754 6.279 5.075 12.565 1.5300 -1.2136 -0.9037 + 6788TIP3 OH275755 4.799 5.110 10.655 -0.1091 0.0298 0.1945 + 6788TIP3 H175756 4.860 5.182 10.669 1.4703 -1.0733 -0.6577 + 6788TIP3 H275757 4.747 5.107 10.735 0.2863 1.6310 0.5493 + 6789TIP3 OH275758 4.421 0.832 14.302 -0.1487 0.3186 0.7999 + 6789TIP3 H175759 4.409 0.765 14.234 -1.5771 0.3842 0.9595 + 6789TIP3 H275760 4.497 0.882 14.272 -0.9330 0.5479 -0.9367 + 6790TIP3 OH275761 1.896 8.469 13.516 -0.1089 -0.2975 -0.0309 + 6790TIP3 H175762 1.914 8.383 13.477 1.9290 1.0830 -2.4346 + 6790TIP3 H275763 1.934 8.464 13.604 -0.2615 -1.9080 -0.0221 + 6791TIP3 OH275764 10.815 3.004 12.350 -0.1151 0.2131 -0.1877 + 6791TIP3 H175765 10.762 3.028 12.426 -0.0934 2.1922 -0.7408 + 6791TIP3 H275766 10.852 3.087 12.320 0.7388 -0.6846 -1.7222 + 6792TIP3 OH275767 1.966 6.055 11.544 0.3080 -0.0998 0.1471 + 6792TIP3 H175768 1.944 6.102 11.464 1.1493 0.0289 -0.0137 + 6792TIP3 H275769 1.964 5.963 11.519 -1.7549 -0.2166 0.5614 + 6793TIP3 OH275770 0.813 11.203 10.758 -0.0525 -0.6439 -0.0868 + 6793TIP3 H175771 0.724 11.183 10.788 0.0563 -1.6647 -0.3986 + 6793TIP3 H275772 0.815 11.171 10.668 0.2186 0.6201 -0.5441 + 6794TIP3 OH275773 1.985 8.292 8.858 0.2339 0.1315 0.7671 + 6794TIP3 H175774 1.954 8.383 8.851 1.6480 0.6400 0.7825 + 6794TIP3 H275775 2.057 8.287 8.795 0.8668 -0.6751 1.5450 + 6795TIP3 OH275776 11.600 10.374 11.379 -0.6636 0.0621 0.1750 + 6795TIP3 H175777 11.670 10.390 11.316 -0.8289 0.4860 0.0976 + 6795TIP3 H275778 11.577 10.282 11.365 -0.6701 0.1382 -0.3582 + 6796TIP3 OH275779 8.956 6.110 12.346 -0.2087 -0.0753 -0.2265 + 6796TIP3 H175780 8.882 6.049 12.347 -0.4738 0.2122 1.7523 + 6796TIP3 H275781 9.022 6.066 12.292 -0.7567 -1.6464 0.3157 + 6797TIP3 OH275782 7.167 10.011 16.344 -0.2750 -0.0068 0.0887 + 6797TIP3 H175783 7.179 9.920 16.317 0.8822 0.3082 -0.4996 + 6797TIP3 H275784 7.240 10.028 16.403 -0.5593 0.5077 0.2962 + 6798TIP3 OH275785 1.928 3.523 14.690 0.0229 -0.5129 -0.0278 + 6798TIP3 H175786 1.962 3.604 14.729 0.1475 -1.5193 2.0442 + 6798TIP3 H275787 1.835 3.522 14.713 -0.1886 -0.5570 -0.8311 + 6799TIP3 OH275788 11.430 7.263 9.380 -0.3426 -0.3901 -0.8449 + 6799TIP3 H175789 11.498 7.198 9.398 1.0421 1.3393 0.6169 + 6799TIP3 H275790 11.475 7.347 9.390 -2.7334 0.8350 0.3729 + 6800TIP3 OH275791 3.514 8.073 7.912 0.1022 0.1069 0.6042 + 6800TIP3 H175792 3.516 8.147 7.972 1.8320 2.2212 -1.8152 + 6800TIP3 H275793 3.462 8.105 7.837 -0.8259 -1.8968 0.3379 + 6801TIP3 OH275794 7.175 7.921 8.079 0.3942 0.1428 -0.0208 + 6801TIP3 H175795 7.119 7.890 8.007 0.9549 -1.0509 0.0353 + 6801TIP3 H275796 7.187 8.014 8.061 -1.6630 0.4767 0.0036 + 6802TIP3 OH275797 6.909 6.930 14.837 -0.3360 -0.0091 0.3907 + 6802TIP3 H175798 6.930 6.855 14.893 0.2208 -1.7695 -2.0347 + 6802TIP3 H275799 6.993 6.959 14.802 -0.6882 1.0285 0.3533 + 6803TIP3 OH275800 10.680 2.747 14.405 -1.0312 -0.2201 -0.0960 + 6803TIP3 H175801 10.671 2.704 14.490 1.6761 0.4354 0.5954 + 6803TIP3 H275802 10.656 2.838 14.421 2.4948 0.6872 0.8878 + 6804TIP3 OH275803 1.181 1.349 9.289 0.0515 -0.0118 -0.0267 + 6804TIP3 H175804 1.217 1.379 9.372 0.9567 0.5480 -0.6027 + 6804TIP3 H275805 1.130 1.424 9.257 0.3531 0.0658 -0.3371 + 6805TIP3 OH275806 8.551 1.262 2.855 -0.1283 0.4172 -0.1750 + 6805TIP3 H175807 8.538 1.200 2.784 -1.1057 -1.4530 1.5095 + 6805TIP3 H275808 8.536 1.211 2.935 -1.9847 2.9957 1.3271 + 6806TIP3 OH275809 9.311 2.974 14.444 0.3599 -0.7913 -0.2342 + 6806TIP3 H175810 9.391 2.959 14.394 0.6512 -0.0579 0.0001 + 6806TIP3 H275811 9.322 3.061 14.482 -1.1962 -0.0281 -1.4314 + 6807TIP3 OH275812 7.213 5.982 14.383 0.1337 0.1319 -0.2637 + 6807TIP3 H175813 7.123 5.971 14.354 -0.0116 0.1073 0.1840 + 6807TIP3 H275814 7.221 5.926 14.460 0.5391 0.1160 -0.3148 + 6808TIP3 OH275815 5.950 9.155 14.145 -0.3679 0.0650 -0.1354 + 6808TIP3 H175816 5.916 9.230 14.097 1.6939 0.7695 -0.5854 + 6808TIP3 H275817 5.946 9.083 14.083 -3.0330 -0.4626 0.5207 + 6809TIP3 OH275818 4.692 10.024 9.531 -0.1143 0.5318 -0.0589 + 6809TIP3 H175819 4.763 10.087 9.544 -1.0038 1.7920 -1.1557 + 6809TIP3 H275820 4.736 9.939 9.534 0.9535 1.0693 2.5796 + 6810TIP3 OH275821 0.562 4.779 14.667 0.2410 -0.4770 0.1611 + 6810TIP3 H175822 0.616 4.706 14.635 -1.1852 -0.9208 -1.4281 + 6810TIP3 H275823 0.516 4.743 14.742 0.9192 -0.6185 0.5151 + 6811TIP3 OH275824 5.772 11.373 16.753 0.7412 -0.7820 0.4722 + 6811TIP3 H175825 5.840 11.430 16.716 -0.1799 0.1269 0.1174 + 6811TIP3 H275826 5.748 11.314 16.682 -0.4992 0.4742 -0.2123 + 6812TIP3 OH275827 1.471 10.335 14.009 0.0967 0.0044 -0.5127 + 6812TIP3 H175828 1.484 10.298 13.922 0.9671 0.5157 -0.6125 + 6812TIP3 H275829 1.408 10.406 13.996 -1.2493 -1.1214 -0.3897 + 6813TIP3 OH275830 0.001 3.578 11.071 -0.0151 0.0411 -0.3397 + 6813TIP3 H175831 0.076 3.619 11.029 0.3281 0.7762 0.9252 + 6813TIP3 H275832 0.039 3.517 11.134 -0.4550 0.4477 0.3379 + 6814TIP3 OH275833 2.514 11.618 9.463 -0.1616 0.0155 0.4744 + 6814TIP3 H175834 2.455 11.542 9.455 -0.3232 0.1573 0.3108 + 6814TIP3 H275835 2.537 11.620 9.556 1.6294 -1.5696 0.1212 + 6815TIP3 OH275836 0.162 8.044 12.531 -0.2815 0.8400 0.0212 + 6815TIP3 H175837 0.228 8.104 12.497 -1.0274 0.9352 -1.3374 + 6815TIP3 H275838 0.111 8.096 12.593 1.9551 0.2933 2.5231 + 6816TIP3 OH275839 7.647 1.147 11.860 -0.4789 -0.2956 -0.3377 + 6816TIP3 H175840 7.689 1.061 11.864 0.1560 0.0258 -0.1473 + 6816TIP3 H275841 7.714 1.209 11.886 -1.0603 0.2260 -0.0445 + 6817TIP3 OH275842 2.286 2.546 14.070 0.1578 0.3753 0.5860 + 6817TIP3 H175843 2.231 2.469 14.087 1.5296 -1.1467 -1.3810 + 6817TIP3 H275844 2.228 2.606 14.023 -0.1676 -0.7085 -0.4388 + 6818TIP3 OH275845 10.484 4.688 10.586 0.1337 0.0535 -0.0903 + 6818TIP3 H175846 10.391 4.669 10.577 -0.0080 1.2872 -1.5770 + 6818TIP3 H275847 10.488 4.757 10.652 -0.0128 0.1262 -0.1571 + 6819TIP3 OH275848 0.340 5.362 12.532 0.3939 -0.2964 -0.1404 + 6819TIP3 H175849 0.268 5.405 12.486 1.1901 1.3972 0.1261 + 6819TIP3 H275850 0.392 5.323 12.462 1.3317 1.8539 -0.7191 + 6820TIP3 OH275851 4.768 7.352 14.880 0.4336 -0.6068 -0.5790 + 6820TIP3 H175852 4.806 7.398 14.805 -0.8072 1.3249 -0.1047 + 6820TIP3 H275853 4.674 7.351 14.862 0.1034 0.0108 0.9763 + 6821TIP3 OH275854 1.192 9.576 11.395 0.0899 0.0773 0.2112 + 6821TIP3 H175855 1.111 9.600 11.349 0.5569 -1.5476 -1.5917 + 6821TIP3 H275856 1.262 9.610 11.340 0.6778 0.0685 0.9327 + 6822TIP3 OH275857 0.889 2.597 12.319 -0.4195 0.0420 -0.5084 + 6822TIP3 H175858 0.794 2.586 12.318 -0.4754 0.4308 -0.0022 + 6822TIP3 H275859 0.916 2.588 12.228 -1.0775 1.0828 -0.8150 + 6823TIP3 OH275860 6.573 4.809 11.890 0.0032 -0.4984 0.3318 + 6823TIP3 H175861 6.482 4.812 11.858 0.3261 -0.7323 -0.6362 + 6823TIP3 H275862 6.575 4.874 11.960 -0.7362 0.0475 -0.1298 + 6824TIP3 OH275863 10.923 10.520 11.581 0.6676 -0.5100 -0.0055 + 6824TIP3 H175864 10.940 10.543 11.490 2.1267 -1.2005 0.0649 + 6824TIP3 H275865 10.907 10.426 11.580 0.3405 -0.4657 0.4214 + 6825TIP3 OH275866 1.559 2.112 14.465 0.0246 0.3341 -0.2719 + 6825TIP3 H175867 1.588 2.194 14.425 -0.9249 -0.2577 -2.3040 + 6825TIP3 H275868 1.630 2.050 14.446 -0.5510 -0.0176 -1.3194 + 6826TIP3 OH275869 1.350 7.323 9.556 -0.0718 -0.0166 0.6499 + 6826TIP3 H175870 1.282 7.268 9.596 -0.2600 0.1569 0.5745 + 6826TIP3 H275871 1.392 7.266 9.492 -1.2996 0.3539 -0.5441 + 6827TIP3 OH275872 1.568 9.573 13.742 -0.2399 -0.1930 -0.5309 + 6827TIP3 H175873 1.614 9.566 13.658 0.3465 -2.7438 -0.0699 + 6827TIP3 H275874 1.616 9.640 13.790 -0.2848 0.9482 -2.0160 + 6828TIP3 OH275875 10.847 1.798 8.755 -0.6783 -0.1852 -0.3745 + 6828TIP3 H175876 10.842 1.847 8.837 -2.3337 1.2560 -1.2714 + 6828TIP3 H275877 10.869 1.863 8.689 -0.6507 -1.0777 -1.2657 + 6829TIP3 OH275878 10.178 0.658 15.387 -0.6014 -0.0433 0.2717 + 6829TIP3 H175879 10.102 0.609 15.357 -0.7408 0.7877 -0.7854 + 6829TIP3 H275880 10.251 0.596 15.380 -1.2302 -1.0053 1.7835 + 6830TIP3 OH275881 3.893 0.256 10.083 0.5955 -0.1770 -0.1717 + 6830TIP3 H175882 3.800 0.257 10.107 0.4264 -0.8287 -0.7616 + 6830TIP3 H275883 3.893 0.251 9.988 1.2383 -0.1935 -0.1754 + 6831TIP3 OH275884 3.095 8.794 15.772 0.4456 0.5477 1.0921 + 6831TIP3 H175885 3.023 8.847 15.737 0.6180 1.3530 1.9055 + 6831TIP3 H275886 3.115 8.834 15.857 2.6357 1.0962 0.3836 + 6832TIP3 OH275887 11.132 8.277 8.966 -0.1464 0.4990 0.1476 + 6832TIP3 H175888 11.063 8.213 8.979 -0.7899 1.2419 0.5251 + 6832TIP3 H275889 11.172 8.288 9.053 0.4871 0.0320 -0.0798 + 6833TIP3 OH275890 4.474 10.057 15.777 0.4273 -0.0291 0.5398 + 6833TIP3 H175891 4.467 10.122 15.847 0.2503 0.9203 -0.3250 + 6833TIP3 H275892 4.494 10.109 15.699 -2.6796 -0.6383 -0.8092 + 6834TIP3 OH275893 9.330 7.755 13.177 0.3659 -0.8611 0.3309 + 6834TIP3 H175894 9.257 7.721 13.126 -1.4982 -0.8835 2.8035 + 6834TIP3 H275895 9.385 7.679 13.195 0.1046 -1.1695 -0.1535 + 6835TIP3 OH275896 6.116 3.848 5.863 -0.0586 0.0272 0.3996 + 6835TIP3 H175897 6.138 3.767 5.909 -0.9147 -0.0935 0.6047 + 6835TIP3 H275898 6.196 3.870 5.814 -0.0529 -1.3309 -0.2392 + 6836TIP3 OH275899 2.966 0.820 8.929 0.1791 -0.4523 0.3596 + 6836TIP3 H175900 2.894 0.796 8.987 0.7211 -0.5566 0.9905 + 6836TIP3 H275901 2.992 0.908 8.957 1.4282 -1.0867 1.2838 + 6837TIP3 OH275902 5.300 10.515 10.897 0.0827 0.7743 0.1987 + 6837TIP3 H175903 5.272 10.607 10.893 -0.2358 0.6344 -1.6369 + 6837TIP3 H275904 5.366 10.513 10.966 -2.0163 1.7838 2.3698 + 6838TIP3 OH275905 2.068 3.096 15.331 -0.2242 -0.3570 0.3749 + 6838TIP3 H175906 2.000 3.109 15.397 0.6090 1.1701 0.9987 + 6838TIP3 H275907 2.149 3.121 15.375 0.8038 -2.2940 -0.2880 + 6839TIP3 OH275908 5.690 5.526 8.316 0.1322 0.0390 -0.0728 + 6839TIP3 H175909 5.711 5.493 8.229 -0.3469 1.8290 -0.9032 + 6839TIP3 H275910 5.664 5.448 8.365 1.8292 -1.2153 -1.0681 + 6840TIP3 OH275911 7.772 8.018 12.748 0.1473 -0.6949 -0.0335 + 6840TIP3 H175912 7.797 8.091 12.691 1.0505 -0.3534 0.7614 + 6840TIP3 H275913 7.678 8.027 12.759 0.4031 1.1514 1.0648 + 6841TIP3 OH275914 6.146 11.569 10.293 -0.2840 0.1483 -0.4037 + 6841TIP3 H175915 6.066 11.601 10.334 0.1522 -1.0735 1.5409 + 6841TIP3 H275916 6.133 11.474 10.288 1.3001 -0.1725 0.6743 + 6842TIP3 OH275917 0.584 9.908 12.188 0.1490 -0.2253 -0.0548 + 6842TIP3 H175918 0.570 9.920 12.094 0.5627 -0.0977 -0.0975 + 6842TIP3 H275919 0.673 9.874 12.195 1.1651 2.3064 0.4672 + 6843TIP3 OH275920 10.026 10.238 13.423 0.3926 -0.5868 0.3796 + 6843TIP3 H175921 10.079 10.240 13.343 -0.5764 -1.2926 -0.3081 + 6843TIP3 H275922 10.005 10.330 13.440 2.3328 -0.2086 1.0440 + 6844TIP3 OH275923 7.423 0.831 9.722 -0.2507 -0.1552 -0.2044 + 6844TIP3 H175924 7.457 0.741 9.723 -1.8439 -0.8371 -1.6719 + 6844TIP3 H275925 7.432 0.861 9.813 1.5066 -1.3091 0.0452 + 6845TIP3 OH275926 11.576 4.466 12.195 -0.0562 0.1919 -0.1998 + 6845TIP3 H175927 11.660 4.470 12.240 -0.0767 -0.5879 -0.0820 + 6845TIP3 H275928 11.535 4.551 12.213 0.1819 0.1083 0.7593 + 6846TIP3 OH275929 2.006 2.555 13.722 -0.0616 0.2404 -0.1619 + 6846TIP3 H175930 2.084 2.581 13.674 0.2204 -0.8174 -0.3140 + 6846TIP3 H275931 1.988 2.628 13.780 3.6881 -1.1220 3.2070 + 6847TIP3 OH275932 6.016 3.313 11.955 0.5198 0.2893 0.0826 + 6847TIP3 H175933 6.055 3.240 12.003 -1.9827 0.0182 1.9110 + 6847TIP3 H275934 6.008 3.281 11.865 -0.7343 -1.8616 0.8800 + 6848TIP3 OH275935 11.587 6.448 14.717 0.4891 0.1419 -0.5306 + 6848TIP3 H175936 11.600 6.517 14.782 0.7344 -0.1348 -0.2879 + 6848TIP3 H275937 11.508 6.474 14.671 -1.2229 -0.9866 1.5846 + 6849TIP3 OH275938 4.126 10.556 8.546 -0.6514 0.2460 -0.1488 + 6849TIP3 H175939 4.122 10.461 8.551 -0.6065 0.3232 2.7393 + 6849TIP3 H275940 4.215 10.575 8.514 -0.6025 -0.6501 -0.5699 + 6850TIP3 OH275941 4.831 7.090 10.146 0.2620 0.9779 -0.8378 + 6850TIP3 H175942 4.754 7.036 10.163 -0.2312 1.6833 -0.8166 + 6850TIP3 H275943 4.900 7.051 10.200 -0.2505 0.7596 -0.3369 + 6851TIP3 OH275944 0.759 9.411 13.227 0.3693 -0.0538 -0.2740 + 6851TIP3 H175945 0.835 9.395 13.171 0.3412 1.1569 -0.6987 + 6851TIP3 H275946 0.731 9.500 13.204 -1.5063 -0.6598 -0.5112 + 6852TIP3 OH275947 8.633 0.368 14.528 -0.2820 0.1974 -0.6678 + 6852TIP3 H175948 8.583 0.330 14.600 1.2896 2.7064 1.9403 + 6852TIP3 H275949 8.722 0.334 14.540 0.5492 2.4876 0.1610 + 6853TIP3 OH275950 2.131 7.712 10.653 -0.0335 0.5435 -0.3445 + 6853TIP3 H175951 2.073 7.643 10.685 0.5321 0.6305 0.9118 + 6853TIP3 H275952 2.210 7.703 10.706 -0.0060 2.2515 -0.0587 + 6854TIP3 OH275953 8.783 0.588 13.393 -0.2193 -0.1130 -0.6936 + 6854TIP3 H175954 8.762 0.675 13.427 -0.3645 -0.3526 -0.1627 + 6854TIP3 H275955 8.699 0.542 13.391 -0.0411 -0.4697 -0.2944 + 6855TIP3 OH275956 4.230 10.679 11.482 -0.1594 0.0446 -0.4626 + 6855TIP3 H175957 4.241 10.626 11.404 2.0368 0.3993 -0.4463 + 6855TIP3 H275958 4.267 10.626 11.553 -0.4457 0.4905 0.0345 + 6856TIP3 OH275959 7.122 10.491 10.825 0.7107 -0.3367 -0.1223 + 6856TIP3 H175960 7.055 10.449 10.878 0.1784 0.6195 -0.0070 + 6856TIP3 H275961 7.156 10.561 10.881 -1.0234 1.7899 -1.5760 + 6857TIP3 OH275962 7.783 4.023 8.793 -0.3767 0.2975 0.4014 + 6857TIP3 H175963 7.778 4.046 8.886 -1.4903 -0.1676 0.4613 + 6857TIP3 H275964 7.756 4.103 8.747 -4.6239 -0.7930 0.6164 + 6858TIP3 OH275965 11.108 11.229 9.211 -0.1775 -0.1523 0.2772 + 6858TIP3 H175966 11.173 11.162 9.187 0.2614 0.0368 0.9239 + 6858TIP3 H275967 11.157 11.292 9.264 -0.9508 -0.1596 1.0236 + 6859TIP3 OH275968 6.296 0.878 9.153 0.6956 0.7514 -0.2513 + 6859TIP3 H175969 6.288 0.782 9.157 -2.0466 0.9216 0.2793 + 6859TIP3 H275970 6.283 0.899 9.061 0.1405 0.6848 -0.1882 + 6860TIP3 OH275971 3.341 4.222 8.781 0.3849 0.2238 0.6038 + 6860TIP3 H175972 3.262 4.195 8.827 -0.0449 -0.4115 -0.4817 + 6860TIP3 H275973 3.310 4.284 8.715 0.5771 -1.1816 -0.8354 + 6861TIP3 OH275974 3.178 3.496 13.144 -0.2260 -0.2695 -0.1561 + 6861TIP3 H175975 3.120 3.510 13.218 -0.1485 -0.3514 -0.0804 + 6861TIP3 H275976 3.174 3.402 13.126 -0.7035 -0.1638 -0.6309 + 6862TIP3 OH275977 1.095 0.775 11.166 -0.2969 0.4851 0.6830 + 6862TIP3 H175978 1.185 0.794 11.140 0.2348 0.3009 2.2865 + 6862TIP3 H275979 1.053 0.742 11.086 1.0626 0.5071 -0.0679 + 6863TIP3 OH275980 0.765 10.195 14.116 -0.0441 -0.1223 -0.4557 + 6863TIP3 H175981 0.726 10.272 14.075 1.0305 -0.4003 -2.0612 + 6863TIP3 H275982 0.856 10.219 14.132 -0.1555 -0.4206 0.7935 + 6864TIP3 OH275983 7.871 1.152 9.917 -0.9297 -0.1397 -0.0788 + 6864TIP3 H175984 7.948 1.101 9.893 -1.2737 -0.2629 -0.9561 + 6864TIP3 H275985 7.905 1.226 9.967 -0.4031 -1.1457 1.1115 + 6865TIP3 OH275986 3.656 3.574 7.701 0.0877 -0.1610 0.3257 + 6865TIP3 H175987 3.634 3.664 7.679 1.8020 0.8150 2.3605 + 6865TIP3 H275988 3.751 3.573 7.708 0.0259 -1.8395 1.5496 + 6866TIP3 OH275989 5.222 6.799 11.830 0.3356 -0.1795 0.3315 + 6866TIP3 H175990 5.203 6.820 11.921 0.0681 -0.4513 0.3409 + 6866TIP3 H275991 5.149 6.838 11.781 1.2679 1.3137 0.0737 + 6867TIP3 OH275992 8.008 7.010 14.439 -0.4656 -0.0050 -0.5587 + 6867TIP3 H175993 8.035 6.920 14.455 -0.1707 0.1128 -0.3736 + 6867TIP3 H275994 8.020 7.054 14.523 0.1532 0.3938 -0.8500 + 6868TIP3 OH275995 0.535 6.588 8.100 0.8474 -0.3062 -0.1003 + 6868TIP3 H175996 0.457 6.628 8.137 0.7550 -0.9893 0.4830 + 6868TIP3 H275997 0.538 6.618 8.010 -0.1641 -0.3875 -0.1663 + 6869TIP3 OH275998 4.766 2.381 15.153 -0.6597 0.0271 0.2535 + 6869TIP3 H175999 4.700 2.315 15.130 -1.6899 0.9713 0.3966 + 6869TIP3 H276000 4.725 2.465 15.128 0.4813 0.6371 0.3740 + 6870TIP3 OH276001 5.109 5.251 14.024 0.4841 -0.7734 0.2001 + 6870TIP3 H176002 5.149 5.219 13.942 0.3631 0.4779 -0.3678 + 6870TIP3 H276003 5.137 5.342 14.030 -2.4475 0.2792 -0.3761 + 6871TIP3 OH276004 1.678 0.362 7.839 -0.0850 0.2108 -0.0144 + 6871TIP3 H176005 1.648 0.292 7.781 -1.4369 -0.9443 1.9638 + 6871TIP3 H276006 1.773 0.356 7.835 -0.1584 -1.4299 -0.3139 + 6872TIP3 OH276007 6.139 4.282 11.363 0.2476 0.1427 -0.0338 + 6872TIP3 H176008 6.202 4.311 11.297 -0.2496 0.3850 -0.4111 + 6872TIP3 H276009 6.155 4.339 11.438 -0.4784 1.1872 -0.6439 + 6873TIP3 OH276010 1.977 3.274 11.684 -0.1006 0.2559 0.4911 + 6873TIP3 H176011 1.943 3.275 11.595 -0.3427 1.5001 0.5830 + 6873TIP3 H276012 1.913 3.325 11.735 -0.5906 -1.3971 1.6227 + 6874TIP3 OH276013 1.774 2.456 13.625 0.2809 -0.2743 -0.3815 + 6874TIP3 H176014 1.727 2.530 13.662 -1.8077 -2.0451 0.7743 + 6874TIP3 H276015 1.866 2.472 13.645 -0.4586 0.1745 3.3555 + 6875TIP3 OH276016 9.929 8.370 11.176 0.6833 0.2489 0.6328 + 6875TIP3 H176017 9.945 8.443 11.235 -0.5421 0.3130 0.9185 + 6875TIP3 H276018 10.015 8.331 11.161 1.7195 3.0158 -1.2444 + 6876TIP3 OH276019 9.552 8.884 9.054 -0.6362 -0.3489 0.5678 + 6876TIP3 H176020 9.593 8.856 8.973 -2.2753 -1.0008 -0.0841 + 6876TIP3 H276021 9.533 8.803 9.101 -2.7092 -0.2413 0.0314 + 6877TIP3 OH276022 9.212 5.682 13.753 0.2423 -0.8368 -0.1917 + 6877TIP3 H176023 9.248 5.593 13.755 -1.0573 -1.3816 2.1804 + 6877TIP3 H276024 9.143 5.682 13.819 0.5297 2.0971 0.2463 + 6878TIP3 OH276025 10.644 4.321 15.019 -0.0951 -0.6651 -0.1989 + 6878TIP3 H176026 10.557 4.328 15.057 -0.4035 -1.3978 -0.7339 + 6878TIP3 H276027 10.647 4.232 14.983 0.4033 -0.2044 -1.3317 + 6879TIP3 OH276028 3.279 0.510 13.235 -0.2506 0.0119 -0.2197 + 6879TIP3 H176029 3.249 0.521 13.325 0.1755 0.3811 -0.1247 + 6879TIP3 H276030 3.211 0.455 13.195 -0.0888 -0.7297 0.5037 + 6880TIP3 OH276031 3.569 9.874 13.032 0.2616 0.3455 0.1926 + 6880TIP3 H176032 3.643 9.876 13.092 1.4418 -1.7793 -1.0783 + 6880TIP3 H276033 3.532 9.787 13.043 -0.3688 0.4292 -1.1314 + 6881TIP3 OH276034 4.875 7.080 13.577 -0.1573 0.4920 0.3792 + 6881TIP3 H176035 4.889 7.112 13.666 0.2442 0.8937 0.1721 + 6881TIP3 H276036 4.962 7.077 13.538 -0.1142 -1.2694 0.5124 + 6882TIP3 OH276037 7.636 3.747 9.447 -0.2661 0.0828 -0.3975 + 6882TIP3 H176038 7.698 3.805 9.402 0.5131 0.0944 0.6556 + 6882TIP3 H276039 7.551 3.787 9.431 0.1055 0.6983 -0.9273 + 6883TIP3 OH276040 2.600 6.684 12.301 0.1357 0.0217 -0.1990 + 6883TIP3 H176041 2.696 6.688 12.293 0.0499 -0.3902 -1.6444 + 6883TIP3 H276042 2.576 6.771 12.334 1.0608 -0.1886 1.1659 + 6884TIP3 OH276043 7.361 6.336 10.953 -0.3677 -0.0735 -0.2413 + 6884TIP3 H176044 7.287 6.278 10.974 -0.4845 0.7815 1.9474 + 6884TIP3 H276045 7.437 6.293 10.993 -0.0813 0.2284 -0.4590 + 6885TIP3 OH276046 7.005 10.887 9.524 0.2434 -0.3145 -0.2338 + 6885TIP3 H176047 7.093 10.870 9.558 0.2733 -1.5352 -0.8667 + 6885TIP3 H276048 7.020 10.933 9.441 0.3112 -0.9858 -0.5992 + 6886TIP3 OH276049 3.325 7.745 13.694 0.3061 0.3046 -0.0204 + 6886TIP3 H176050 3.372 7.820 13.656 0.2813 0.0737 -0.5097 + 6886TIP3 H276051 3.256 7.785 13.746 -1.0117 0.6263 -1.9099 + 6887TIP3 OH276052 3.983 6.459 12.195 0.1963 0.1202 -0.4075 + 6887TIP3 H176053 4.041 6.385 12.211 -1.5508 -0.8575 2.0208 + 6887TIP3 H276054 4.040 6.536 12.199 1.8566 -0.9436 -1.8139 + 6888TIP3 OH276055 0.368 11.411 11.448 0.0347 0.3014 -0.1534 + 6888TIP3 H176056 0.310 11.431 11.521 0.9532 0.7706 0.4651 + 6888TIP3 H276057 0.447 11.462 11.465 1.3390 -1.6585 -0.0588 + 6889TIP3 OH276058 6.387 6.162 8.379 0.2396 -0.4149 0.6743 + 6889TIP3 H176059 6.302 6.116 8.381 -0.1059 0.1318 -0.3828 + 6889TIP3 H276060 6.435 6.126 8.453 -0.4389 -1.6821 0.5463 + 6890TIP3 OH276061 5.187 11.318 10.958 -0.5996 0.2710 -0.4049 + 6890TIP3 H176062 5.264 11.289 11.006 -0.5395 -0.1991 -0.7767 + 6890TIP3 H276063 5.122 11.339 11.026 0.1084 1.4381 -0.0610 + 6891TIP3 OH276064 1.546 2.251 15.651 0.1151 -0.5159 -0.0090 + 6891TIP3 H176065 1.571 2.334 15.694 0.7136 -1.2703 1.1665 + 6891TIP3 H276066 1.616 2.235 15.588 0.2236 -0.3415 0.0642 + 6892TIP3 OH276067 6.430 4.418 14.375 0.2183 -0.0854 -0.4484 + 6892TIP3 H176068 6.444 4.433 14.468 0.5236 1.0412 -0.6583 + 6892TIP3 H276069 6.517 4.428 14.336 0.2161 -1.2373 -0.7787 + 6893TIP3 OH276070 3.648 0.839 11.648 -0.3790 0.4756 -0.3753 + 6893TIP3 H176071 3.608 0.772 11.704 -1.8563 2.1292 0.6406 + 6893TIP3 H276072 3.741 0.831 11.665 -0.7193 0.3236 1.6745 + 6894TIP3 OH276073 7.169 6.980 9.085 0.0475 0.6421 -0.3527 + 6894TIP3 H176074 7.112 6.915 9.126 -0.7355 1.9956 0.8200 + 6894TIP3 H276075 7.233 6.929 9.036 1.1232 -1.1339 2.6398 + 6895TIP3 OH276076 10.423 6.294 7.620 -0.4145 0.4205 -0.0117 + 6895TIP3 H176077 10.439 6.308 7.527 -1.7431 -1.0650 -0.5068 + 6895TIP3 H276078 10.503 6.249 7.651 0.5828 2.0627 -0.0962 + 6896TIP3 OH276079 9.581 3.489 14.396 -0.4356 -0.4372 0.2704 + 6896TIP3 H176080 9.538 3.570 14.370 0.5548 0.7699 2.1892 + 6896TIP3 H276081 9.586 3.437 14.316 -1.6303 1.1324 -0.8673 + 6897TIP3 OH276082 10.610 8.604 9.504 0.3563 0.3283 -0.0443 + 6897TIP3 H176083 10.540 8.541 9.521 0.1067 0.7419 0.4866 + 6897TIP3 H276084 10.569 8.673 9.452 1.0898 -0.8731 -2.3537 + 6898TIP3 OH276085 0.498 8.406 9.580 -0.1040 -0.1105 0.1726 + 6898TIP3 H176086 0.538 8.471 9.638 -1.5399 0.3847 0.6572 + 6898TIP3 H276087 0.561 8.335 9.576 0.3006 0.1219 1.8487 + 6899TIP3 OH276088 3.554 7.996 12.180 0.5158 -0.1787 0.3575 + 6899TIP3 H176089 3.530 8.064 12.117 0.6773 0.0835 0.5752 + 6899TIP3 H276090 3.502 7.920 12.154 1.2402 -0.3549 -0.6347 + 6900TIP3 OH276091 1.236 9.240 15.219 -0.6059 0.1959 0.2124 + 6900TIP3 H176092 1.184 9.310 15.258 -0.7505 -0.9545 2.2042 + 6900TIP3 H276093 1.176 9.167 15.209 -0.1279 -0.1093 -0.5650 + 6901TIP3 OH276094 1.380 4.091 12.226 -0.3761 0.0737 -0.5365 + 6901TIP3 H176095 1.393 4.068 12.134 0.2251 0.3112 -0.5148 + 6901TIP3 H276096 1.464 4.071 12.268 0.3842 2.7714 -0.6138 + 6902TIP3 OH276097 8.574 5.712 13.119 -0.5372 0.2442 -0.1463 + 6902TIP3 H176098 8.632 5.733 13.046 0.0395 -0.9017 -0.0381 + 6902TIP3 H276099 8.499 5.669 13.078 0.1785 -1.1797 -0.0148 + 6903TIP3 OH276100 7.449 5.635 14.279 -0.2360 0.0816 -0.2785 + 6903TIP3 H176101 7.470 5.724 14.249 -0.5281 0.3934 0.4290 + 6903TIP3 H276102 7.526 5.608 14.329 -0.9827 0.7746 1.3201 + 6904TIP3 OH276103 2.958 2.109 15.371 0.5925 -0.2067 0.1462 + 6904TIP3 H176104 3.024 2.043 15.346 1.0728 0.4265 -0.2946 + 6904TIP3 H276105 3.006 2.170 15.426 0.7891 1.1080 -1.4130 + 6905TIP3 OH276106 3.392 1.306 10.632 -0.1241 -0.1291 -0.2080 + 6905TIP3 H176107 3.449 1.278 10.704 -0.6993 -0.2294 0.2186 + 6905TIP3 H276108 3.304 1.285 10.662 -0.2855 -1.5076 -1.5510 + 6906TIP3 OH276109 8.855 6.990 14.448 -0.3461 -0.6623 -0.0553 + 6906TIP3 H176110 8.892 6.954 14.368 2.1890 -0.8760 1.1100 + 6906TIP3 H276111 8.896 6.940 14.518 -0.4834 1.2224 1.4529 + 6907TIP3 OH276112 2.459 5.136 8.787 0.4401 -0.1572 0.0011 + 6907TIP3 H176113 2.543 5.161 8.750 0.1424 -0.2868 -0.7703 + 6907TIP3 H276114 2.445 5.199 8.858 0.9433 0.1778 -0.1881 + 6908TIP3 OH276115 5.255 4.858 14.928 0.6866 -0.2281 -0.7737 + 6908TIP3 H176116 5.346 4.851 14.900 0.7691 0.6745 -0.7885 + 6908TIP3 H276117 5.225 4.940 14.888 0.0013 -0.3005 -0.4138 + 6909TIP3 OH276118 0.450 4.897 11.917 0.7168 -0.0190 -0.4163 + 6909TIP3 H176119 0.447 4.945 11.834 -0.7163 0.9638 0.1587 + 6909TIP3 H276120 0.457 4.966 11.983 -0.4341 -0.6458 0.3810 + 6910TIP3 OH276121 10.672 3.289 14.528 -0.0323 0.3127 0.2380 + 6910TIP3 H176122 10.695 3.295 14.621 -0.7422 -1.3191 0.5558 + 6910TIP3 H276123 10.619 3.367 14.511 -1.2595 -0.1718 1.6366 + 6911TIP3 OH276124 9.609 10.038 9.381 -0.0105 0.7684 0.4535 + 6911TIP3 H176125 9.536 10.069 9.328 -0.4247 0.9765 1.1378 + 6911TIP3 H276126 9.646 10.117 9.419 0.9496 0.7293 -0.3435 + 6912TIP3 OH276127 0.918 0.976 14.051 0.5774 -0.0340 -0.5378 + 6912TIP3 H176128 0.846 0.924 14.087 0.9479 -0.7553 -0.8115 + 6912TIP3 H276129 0.997 0.931 14.082 0.9083 -0.8728 -2.4887 + 6913TIP3 OH276130 6.703 9.758 11.541 0.2161 -0.0822 -0.4438 + 6913TIP3 H176131 6.711 9.839 11.491 -1.6685 -0.8235 -2.0836 + 6913TIP3 H276132 6.769 9.765 11.610 0.1605 2.7923 -0.5831 + 6914TIP3 OH276133 11.443 4.956 15.787 -0.6290 -0.3491 -0.6960 + 6914TIP3 H176134 11.473 4.878 15.740 0.1167 0.7393 -2.1088 + 6914TIP3 H276135 11.506 5.024 15.763 -1.0831 0.6339 0.7455 + 6915TIP3 OH276136 11.363 5.289 14.511 -0.5846 0.7810 -0.0859 + 6915TIP3 H176137 11.382 5.256 14.599 -1.1697 0.0256 -0.2325 + 6915TIP3 H276138 11.270 5.310 14.513 -0.3542 1.8409 -0.1889 + 6916TIP3 OH276139 11.353 5.809 8.433 -0.4281 0.4217 -0.4919 + 6916TIP3 H176140 11.351 5.806 8.337 2.5403 0.5079 -0.6230 + 6916TIP3 H276141 11.314 5.726 8.459 -0.9372 0.2264 -1.7650 + 6917TIP3 OH276142 3.688 1.079 15.570 0.4961 0.7887 0.1640 + 6917TIP3 H176143 3.711 0.986 15.565 -1.2096 0.1834 2.1207 + 6917TIP3 H276144 3.678 1.106 15.479 0.0434 -1.2408 -0.4395 + 6918TIP3 OH276145 8.636 9.181 10.118 -0.9816 0.6968 -0.8857 + 6918TIP3 H176146 8.551 9.141 10.131 -0.3944 0.1310 1.8046 + 6918TIP3 H276147 8.696 9.107 10.107 -0.6060 1.0360 -1.1711 + 6919TIP3 OH276148 7.509 5.704 12.838 -0.1934 -0.2014 -0.3424 + 6919TIP3 H176149 7.526 5.733 12.748 -0.7322 -0.0859 -0.4143 + 6919TIP3 H276150 7.594 5.706 12.881 -0.1471 1.1282 -0.4509 + 6920TIP3 OH276151 3.703 7.741 14.618 -0.7194 0.0162 -0.2882 + 6920TIP3 H176152 3.749 7.664 14.651 -1.4499 -0.7335 -0.9988 + 6920TIP3 H276153 3.720 7.740 14.524 -0.6071 0.8189 -0.2838 + 6921TIP3 OH276154 10.829 1.213 13.112 0.0941 0.2216 -0.0692 + 6921TIP3 H176155 10.924 1.213 13.125 0.1744 0.0291 -0.6240 + 6921TIP3 H276156 10.804 1.306 13.116 0.4339 0.3490 -0.7864 + 6922TIP3 OH276157 4.739 7.842 14.752 -0.3944 0.2178 0.5196 + 6922TIP3 H176158 4.784 7.773 14.705 -1.8392 -0.0644 -0.5375 + 6922TIP3 H276159 4.806 7.909 14.767 0.2886 0.0068 -1.3485 + 6923TIP3 OH276160 5.206 6.913 11.081 0.4461 0.0543 0.5773 + 6923TIP3 H176161 5.296 6.887 11.103 0.0408 -0.9199 1.1110 + 6923TIP3 H276162 5.206 7.008 11.094 1.3546 0.0505 0.7213 + 6924TIP3 OH276163 7.107 8.162 12.155 0.4841 0.3288 0.1718 + 6924TIP3 H176164 7.039 8.120 12.102 1.2256 -1.6268 0.7068 + 6924TIP3 H276165 7.059 8.225 12.209 -0.7036 0.0361 -0.4982 + 6925TIP3 OH276166 5.086 3.460 9.782 -0.2912 -0.3870 0.4095 + 6925TIP3 H176167 5.105 3.547 9.819 0.9142 -0.4662 0.0337 + 6925TIP3 H276168 5.044 3.478 9.698 -4.1696 -0.1962 2.1891 + 6926TIP3 OH276169 3.042 10.876 12.123 -0.2363 -0.2476 0.4215 + 6926TIP3 H176170 3.083 10.931 12.190 -1.5142 -0.4904 1.4539 + 6926TIP3 H276171 3.076 10.909 12.040 -2.1444 3.2348 0.8317 + 6927TIP3 OH276172 7.749 9.145 10.217 -0.2298 0.2502 0.8685 + 6927TIP3 H176173 7.757 9.124 10.124 1.3997 -1.7282 1.3705 + 6927TIP3 H276174 7.837 9.170 10.244 -0.7977 1.3730 1.7951 + 6928TIP3 OH276175 6.611 5.947 10.148 -0.2561 -0.0946 -0.2202 + 6928TIP3 H176176 6.619 6.029 10.100 1.1495 -0.4194 -0.5633 + 6928TIP3 H276177 6.560 5.970 10.226 -1.8706 0.5947 -1.4262 + 6929TIP3 OH276178 2.120 3.443 14.350 0.4778 0.1598 -0.6986 + 6929TIP3 H176179 2.065 3.502 14.299 -1.1127 0.3780 1.1647 + 6929TIP3 H276180 2.124 3.482 14.437 3.2425 -0.1137 -0.6067 + 6930TIP3 OH276181 6.798 3.025 9.322 0.7151 -0.1755 0.8524 + 6930TIP3 H176182 6.742 2.980 9.385 -1.3999 -0.5373 -1.1252 + 6930TIP3 H276183 6.879 2.973 9.321 -0.7691 -2.6798 0.3271 + 6931TIP3 OH276184 11.078 1.624 8.758 -0.4561 -0.9933 0.0013 + 6931TIP3 H176185 11.016 1.696 8.746 -0.8865 -1.2830 0.4790 + 6931TIP3 H276186 11.142 1.658 8.821 -1.9962 -1.8181 2.1580 + 6932TIP3 OH276187 7.624 1.933 16.121 -0.0758 -0.1505 0.2706 + 6932TIP3 H176188 7.645 1.914 16.213 -0.7817 0.2971 0.5329 + 6932TIP3 H276189 7.676 1.870 16.071 -0.9352 -1.5199 1.0323 + 6933TIP3 OH276190 2.772 6.079 13.963 -0.2039 0.5765 -0.3570 + 6933TIP3 H176191 2.796 6.156 14.014 0.5423 -0.0229 0.2216 + 6933TIP3 H276192 2.682 6.060 13.989 0.7906 -0.9210 2.3458 + 6934TIP3 OH276193 4.886 0.241 14.942 0.5338 0.5504 -0.0019 + 6934TIP3 H176194 4.978 0.227 14.967 0.5192 1.0140 0.3247 + 6934TIP3 H276195 4.890 0.302 14.868 0.4934 0.4508 -0.0869 + 6935TIP3 OH276196 7.999 9.435 14.332 0.2455 0.0399 0.1285 + 6935TIP3 H176197 8.019 9.415 14.240 -2.0073 -2.7736 0.1226 + 6935TIP3 H276198 7.932 9.504 14.327 0.0598 -0.1692 -0.3290 + 6936TIP3 OH276199 1.288 5.508 10.426 -0.4634 -0.0569 -0.1828 + 6936TIP3 H176200 1.378 5.509 10.394 -0.1276 1.8527 0.6594 + 6936TIP3 H276201 1.281 5.426 10.476 0.1931 -1.1299 -1.7868 + 6937TIP3 OH276202 6.134 10.563 11.895 0.0534 0.4484 0.0298 + 6937TIP3 H176203 6.206 10.511 11.932 1.6448 1.8212 -0.9794 + 6937TIP3 H276204 6.093 10.604 11.971 1.4023 0.9081 0.5516 + 6938TIP3 OH276205 6.472 2.870 12.781 0.2534 -0.0184 -0.3957 + 6938TIP3 H176206 6.565 2.851 12.765 0.4560 1.5534 -1.2669 + 6938TIP3 H276207 6.469 2.964 12.798 -0.9095 -0.4244 2.0233 + 6939TIP3 OH276208 5.364 10.900 12.304 -0.3984 0.1799 -0.0790 + 6939TIP3 H176209 5.367 10.890 12.399 -1.6787 -2.8327 -0.2464 + 6939TIP3 H276210 5.452 10.878 12.275 -0.1997 0.3756 0.3730 + 6940TIP3 OH276211 9.593 11.070 15.376 0.0247 -0.2630 -0.0090 + 6940TIP3 H176212 9.679 11.028 15.378 -0.5524 -1.4683 0.9266 + 6940TIP3 H276213 9.545 11.022 15.309 -0.8779 -1.6781 1.5678 + 6941TIP3 OH276214 7.529 10.079 11.851 -0.2195 0.1742 0.0694 + 6941TIP3 H176215 7.566 10.022 11.919 0.7435 -0.1471 -0.6913 + 6941TIP3 H276216 7.437 10.054 11.846 -0.3256 0.2592 1.3073 + 6942TIP3 OH276217 6.493 6.398 9.348 -0.0331 0.2505 0.1988 + 6942TIP3 H176218 6.552 6.436 9.414 -2.3671 0.7100 2.1813 + 6942TIP3 H276219 6.501 6.303 9.361 1.4400 0.2200 -0.7065 + 6943TIP3 OH276220 10.749 6.927 12.283 -0.7613 -0.0838 -0.1147 + 6943TIP3 H176221 10.769 6.980 12.206 -0.5995 -0.4061 -0.3000 + 6943TIP3 H276222 10.712 6.846 12.246 0.8313 -0.9286 0.0525 + 6944TIP3 OH276223 8.314 9.402 15.358 0.1982 -0.6297 -0.4443 + 6944TIP3 H176224 8.293 9.482 15.309 -0.1497 -1.2439 -1.3097 + 6944TIP3 H276225 8.233 9.352 15.358 0.1167 -0.5346 0.9950 + 6945TIP3 OH276226 9.304 3.077 13.382 -0.0145 -0.2362 -0.0088 + 6945TIP3 H176227 9.399 3.071 13.375 0.1525 1.8238 -0.2725 + 6945TIP3 H276228 9.289 3.104 13.473 -0.3072 -0.0600 -0.1085 + 6946TIP3 OH276229 7.315 0.665 14.628 -0.1133 -0.2122 0.5595 + 6946TIP3 H176230 7.269 0.614 14.695 -0.2384 -1.9251 -0.7635 + 6946TIP3 H276231 7.245 0.711 14.581 -0.0555 0.6910 1.3230 + 6947TIP3 OH276232 10.716 11.425 12.648 -0.2190 -0.0643 -0.1583 + 6947TIP3 H176233 10.708 11.486 12.575 -0.7419 -0.0448 -0.0849 + 6947TIP3 H276234 10.750 11.345 12.609 -0.0698 0.0919 -0.3473 + 6948TIP3 OH276235 0.284 3.059 10.914 0.4070 -0.2169 0.2828 + 6948TIP3 H176236 0.338 3.131 10.881 -1.3242 1.1022 0.1527 + 6948TIP3 H276237 0.265 3.082 11.005 -0.0010 -0.5976 0.3006 + 6949TIP3 OH276238 0.203 5.298 8.219 0.0072 0.0911 0.6776 + 6949TIP3 H176239 0.148 5.220 8.223 0.8788 -0.6929 -1.0497 + 6949TIP3 H276240 0.143 5.369 8.199 -0.6769 -0.3181 1.2455 + 6950TIP3 OH276241 11.617 3.939 13.653 0.6173 0.1881 -0.5150 + 6950TIP3 H176242 11.602 4.001 13.582 0.7231 0.9417 0.1114 + 6950TIP3 H276243 11.679 3.983 13.711 -0.7403 0.3090 0.9250 + 6951TIP3 OH276244 2.054 3.490 11.382 -0.1493 0.3855 -0.2570 + 6951TIP3 H176245 2.007 3.519 11.303 -1.0600 1.2046 0.5619 + 6951TIP3 H276246 2.081 3.571 11.424 0.3872 -0.0535 0.2553 + 6952TIP3 OH276247 4.449 7.407 12.361 0.9710 0.2709 0.1050 + 6952TIP3 H176248 4.442 7.387 12.454 -1.8319 -0.9822 -0.2844 + 6952TIP3 H276249 4.409 7.494 12.353 -0.7550 -0.4969 -0.1285 + 6953TIP3 OH276250 2.606 6.249 11.013 -0.3509 0.3357 0.1419 + 6953TIP3 H176251 2.537 6.185 11.031 0.7649 -0.9775 -0.1506 + 6953TIP3 H276252 2.614 6.248 10.918 -0.7014 1.3477 0.0867 + 6954TIP3 OH276253 0.964 5.036 13.580 0.0438 -0.2465 0.3070 + 6954TIP3 H176254 0.965 4.940 13.584 1.7164 -0.3540 -1.3087 + 6954TIP3 H276255 0.952 5.056 13.487 1.3738 1.0525 0.3770 + 6955TIP3 OH276256 7.007 5.289 15.350 -0.0847 0.3007 0.4571 + 6955TIP3 H176257 6.930 5.253 15.393 0.3441 -1.4380 -0.1412 + 6955TIP3 H276258 6.990 5.279 15.257 1.0540 -0.5592 0.3222 + 6956TIP3 OH276259 8.657 2.602 15.272 -0.6819 -0.4160 -0.1772 + 6956TIP3 H176260 8.693 2.690 15.267 -0.8665 -0.3688 -0.7867 + 6956TIP3 H276261 8.716 2.554 15.330 -1.3693 0.4748 1.3148 + 6957TIP3 OH276262 4.928 8.441 10.736 0.4208 0.2238 0.5747 + 6957TIP3 H176263 4.840 8.423 10.769 0.3923 0.8242 0.8247 + 6957TIP3 H276264 4.953 8.523 10.777 1.4578 -0.3931 1.2137 + 6958TIP3 OH276265 3.340 2.675 9.676 -0.0128 -0.0996 0.3412 + 6958TIP3 H176266 3.249 2.646 9.671 -0.0218 0.0548 -0.5661 + 6958TIP3 H276267 3.366 2.690 9.585 0.5991 0.8488 0.6494 + 6959TIP3 OH276268 4.187 6.343 14.037 -0.3064 -0.4308 0.4073 + 6959TIP3 H176269 4.131 6.419 14.053 2.6137 1.7192 1.3006 + 6959TIP3 H276270 4.214 6.316 14.125 -1.0769 -2.4043 0.0728 + 6960TIP3 OH276271 8.879 4.625 12.616 0.1191 -0.0500 -0.1619 + 6960TIP3 H176272 8.805 4.685 12.613 -0.0838 -0.2130 1.1164 + 6960TIP3 H276273 8.955 4.679 12.593 -0.1184 0.6195 0.5865 + 6961TIP3 OH276274 11.392 8.782 11.306 -0.0507 0.2051 -0.0130 + 6961TIP3 H176275 11.455 8.779 11.234 2.6377 1.7472 2.0619 + 6961TIP3 H276276 11.341 8.862 11.289 -1.4709 -0.9675 -1.6232 + 6962TIP3 OH276277 6.937 1.220 9.241 0.4020 0.0365 -0.0794 + 6962TIP3 H176278 6.887 1.269 9.175 -1.1431 -1.4930 -0.1152 + 6962TIP3 H276279 6.930 1.129 9.213 0.9840 -0.4869 1.3986 + 6963TIP3 OH276280 5.910 9.243 11.078 0.8065 -0.0668 -0.2095 + 6963TIP3 H176281 5.946 9.270 10.993 0.8341 0.2862 -0.0874 + 6963TIP3 H276282 5.948 9.157 11.093 1.0889 0.0204 -0.3908 + 6964TIP3 OH276283 1.123 11.265 10.936 -0.2218 0.4485 0.8402 + 6964TIP3 H176284 1.183 11.271 10.862 -2.6426 -2.4366 -1.6536 + 6964TIP3 H276285 1.125 11.352 10.976 2.2439 1.7496 -1.7482 + 6965TIP3 OH276286 7.320 3.572 8.554 -0.1881 0.3664 -0.0327 + 6965TIP3 H176287 7.272 3.653 8.575 1.0889 1.1291 0.0471 + 6965TIP3 H276288 7.329 3.574 8.458 -0.0798 0.3603 -0.0221 + 6966TIP3 OH276289 1.249 3.136 11.423 0.5761 0.0078 0.0840 + 6966TIP3 H176290 1.168 3.163 11.378 -0.6257 -1.9559 0.9344 + 6966TIP3 H276291 1.245 3.179 11.508 1.2899 1.2154 -0.4632 + 6967TIP3 OH276292 3.925 4.930 15.159 -0.1247 0.0174 -0.5405 + 6967TIP3 H176293 3.936 4.892 15.072 0.3228 -0.8272 -0.1320 + 6967TIP3 H276294 3.874 4.865 15.207 0.2501 0.1385 0.0344 + 6968TIP3 OH276295 2.923 10.002 9.804 0.4290 0.2410 0.0943 + 6968TIP3 H176296 2.929 10.049 9.721 1.7582 0.2141 0.1570 + 6968TIP3 H276297 2.833 10.018 9.834 -0.2088 -0.1358 -1.5509 + 6969TIP3 OH276298 10.297 10.719 11.023 -0.2872 0.0730 -0.4242 + 6969TIP3 H176299 10.219 10.752 11.067 -0.6588 -2.0865 0.6874 + 6969TIP3 H276300 10.369 10.744 11.080 -0.6847 -1.9309 1.1011 + 6970TIP3 OH276301 3.108 2.514 9.669 -0.4899 0.1598 0.1410 + 6970TIP3 H176302 3.088 2.485 9.580 -2.1837 0.9066 0.2478 + 6970TIP3 H276303 3.055 2.458 9.725 0.6609 -0.3912 0.7167 + 6971TIP3 OH276304 7.421 11.376 7.988 0.9706 -0.1538 0.1153 + 6971TIP3 H176305 7.480 11.449 8.005 0.4645 -0.1347 2.0538 + 6971TIP3 H276306 7.458 11.302 8.036 -0.6460 -0.0778 1.5859 + 6972TIP3 OH276307 6.765 4.968 14.652 0.1659 0.5471 -0.1301 + 6972TIP3 H176308 6.674 4.981 14.623 0.5292 -0.5296 -1.8774 + 6972TIP3 H276309 6.805 5.054 14.645 -0.3600 0.7497 -0.7177 + 6973TIP3 OH276310 9.099 0.566 8.545 -0.4930 -0.2035 0.4103 + 6973TIP3 H176311 9.044 0.644 8.549 0.5023 0.6436 -1.2344 + 6973TIP3 H276312 9.053 0.507 8.484 0.6104 0.7456 -1.4351 + 6974TIP3 OH276313 4.914 2.545 8.179 -0.0055 -0.5533 -0.1048 + 6974TIP3 H176314 4.934 2.628 8.222 0.4859 -0.8032 0.1586 + 6974TIP3 H276315 4.919 2.564 8.085 2.5936 -0.8438 -0.0739 + 6975TIP3 OH276316 3.848 0.885 8.905 0.7022 0.2770 -0.2028 + 6975TIP3 H176317 3.900 0.902 8.826 0.5465 0.1254 -0.3400 + 6975TIP3 H276318 3.913 0.879 8.975 1.0647 -1.6035 -0.6385 + 6976TIP3 OH276319 9.354 6.375 8.979 -0.7295 -0.1365 0.0731 + 6976TIP3 H176320 9.308 6.320 9.042 -0.2695 -0.1973 0.3594 + 6976TIP3 H276321 9.413 6.428 9.033 -0.5824 0.0548 -0.2770 + 6977TIP3 OH276322 6.311 0.547 15.945 -0.2601 -0.3183 0.1801 + 6977TIP3 H176323 6.360 0.475 15.907 -1.2766 -1.8298 1.5874 + 6977TIP3 H276324 6.377 0.610 15.973 0.7958 -1.6856 0.8308 + 6978TIP3 OH276325 2.139 8.359 10.148 0.3282 0.3987 -0.2879 + 6978TIP3 H176326 2.178 8.358 10.061 1.1073 -0.3085 0.0537 + 6978TIP3 H276327 2.151 8.449 10.179 0.6707 0.4731 -0.6315 + 6979TIP3 OH276328 6.160 6.641 11.275 -0.3416 0.1556 0.0877 + 6979TIP3 H176329 6.186 6.707 11.340 -0.2938 2.0705 -1.7737 + 6979TIP3 H276330 6.231 6.577 11.278 1.2974 1.8526 -0.2364 + 6980TIP3 OH276331 4.209 4.273 9.286 -0.5202 0.3035 0.2527 + 6980TIP3 H176332 4.243 4.339 9.345 1.2065 1.8634 -2.2872 + 6980TIP3 H276333 4.286 4.224 9.257 -1.1906 -0.0089 -1.1164 + 6981TIP3 OH276334 5.213 10.981 12.109 -0.2632 -0.4177 -0.0576 + 6981TIP3 H176335 5.152 10.910 12.086 1.0463 -1.3146 -0.8784 + 6981TIP3 H276336 5.265 10.946 12.181 -0.9464 0.4923 0.9024 + 6982TIP3 OH276337 1.939 4.159 9.125 0.2574 0.3409 -0.1037 + 6982TIP3 H176338 1.846 4.178 9.115 0.5357 3.0719 1.6996 + 6982TIP3 H276339 1.965 4.203 9.205 3.4752 1.0841 -1.3908 + 6983TIP3 OH276340 1.932 5.750 15.429 -0.0943 -0.4136 0.1993 + 6983TIP3 H176341 1.977 5.670 15.402 0.0253 -0.2771 -0.0072 + 6983TIP3 H276342 1.929 5.804 15.350 -2.5830 -1.3061 -0.4395 + 6984TIP3 OH276343 3.145 2.568 13.364 -0.1657 -0.5424 -0.2191 + 6984TIP3 H176344 3.225 2.597 13.409 -1.0723 3.6557 -0.9015 + 6984TIP3 H276345 3.175 2.538 13.279 0.7991 -0.2890 0.0128 + 6985TIP3 OH276346 4.423 6.315 14.292 -0.7429 -0.7054 0.7324 + 6985TIP3 H176347 4.368 6.389 14.316 -2.2392 -1.3415 -0.5917 + 6985TIP3 H276348 4.458 6.338 14.205 -0.4169 -1.1270 0.7474 + 6986TIP3 OH276349 7.285 8.584 9.691 0.0547 0.1266 0.2659 + 6986TIP3 H176350 7.377 8.611 9.698 0.2853 -1.0308 3.5972 + 6986TIP3 H276351 7.289 8.489 9.681 -0.6825 -0.1888 2.3996 + 6987TIP3 OH276352 10.736 9.839 10.757 -0.2276 -0.6630 -0.4257 + 6987TIP3 H176353 10.667 9.790 10.713 -0.2648 -1.2222 0.2382 + 6987TIP3 H276354 10.712 9.931 10.745 -0.3165 -0.8110 -1.4300 + 6988TIP3 OH276355 3.194 11.331 13.901 -0.1975 0.3909 -0.1892 + 6988TIP3 H176356 3.125 11.395 13.886 -0.8972 -0.0856 0.9246 + 6988TIP3 H276357 3.233 11.356 13.985 -0.9360 -1.0207 0.6077 + 6989TIP3 OH276358 3.226 2.490 11.447 0.3763 -0.5835 -0.0071 + 6989TIP3 H176359 3.162 2.529 11.388 -0.2009 -1.4184 0.0463 + 6989TIP3 H276360 3.232 2.399 11.419 -0.5137 -1.2183 1.6984 + 6990TIP3 OH276361 2.410 7.503 13.529 -0.1092 0.3658 0.8358 + 6990TIP3 H176362 2.346 7.433 13.519 -0.2490 0.6393 -0.2613 + 6990TIP3 H276363 2.410 7.549 13.445 2.1066 -0.1124 0.5064 + 6991TIP3 OH276364 8.623 5.356 10.313 0.4319 0.3238 0.1520 + 6991TIP3 H176365 8.546 5.377 10.367 1.0029 1.2936 0.5987 + 6991TIP3 H276366 8.684 5.428 10.329 2.1230 -1.2505 1.0899 + 6992TIP3 OH276367 6.516 4.266 11.502 0.4480 -0.0924 -0.5598 + 6992TIP3 H176368 6.607 4.263 11.471 0.9075 0.3009 0.6861 + 6992TIP3 H276369 6.470 4.204 11.446 1.2304 0.5891 -2.0079 + 6993TIP3 OH276370 8.417 7.261 14.669 -0.0905 -0.3299 -0.1984 + 6993TIP3 H176371 8.327 7.291 14.683 0.3322 0.6516 0.5282 + 6993TIP3 H276372 8.410 7.166 14.662 -1.1286 -0.3041 0.3339 + 6994TIP3 OH276373 10.968 6.141 9.255 0.1910 0.1711 -0.2592 + 6994TIP3 H176374 11.060 6.165 9.241 0.2974 -0.5386 -0.8114 + 6994TIP3 H276375 10.963 6.117 9.347 0.7953 -0.8063 -0.4718 + 6995TIP3 OH276376 0.453 3.438 8.204 -0.3513 0.8225 1.3142 + 6995TIP3 H176377 0.479 3.477 8.121 -1.1989 -2.9447 -0.9619 + 6995TIP3 H276378 0.536 3.418 8.248 0.1973 0.9098 0.3471 + 6996TIP3 OH276379 4.143 10.261 8.450 -0.0598 -0.1967 0.3037 + 6996TIP3 H176380 4.183 10.318 8.385 0.0270 -0.7905 -0.1782 + 6996TIP3 H276381 4.206 10.258 8.522 -0.1846 0.5095 0.4423 + 6997TIP3 OH276382 1.914 2.837 10.933 0.7017 0.3719 -0.1721 + 6997TIP3 H176383 1.885 2.916 10.888 -0.1939 -0.4849 -1.1523 + 6997TIP3 H276384 1.912 2.860 11.026 2.5844 2.1803 -0.4994 + 6998TIP3 OH276385 8.688 11.378 13.629 -0.2437 0.2875 -0.4722 + 6998TIP3 H176386 8.620 11.358 13.565 -0.2725 -0.8359 -0.1124 + 6998TIP3 H276387 8.720 11.292 13.658 1.6819 0.7781 -0.9973 + 6999TIP3 OH276388 2.960 11.628 11.066 0.5062 -0.5384 -0.3112 + 6999TIP3 H176389 3.044 11.600 11.101 1.3244 -1.5256 -2.8293 + 6999TIP3 H276390 2.895 11.578 11.115 1.2765 0.6789 2.0866 + 7000TIP3 OH276391 6.266 7.902 12.539 -0.0008 0.0023 -0.5071 + 7000TIP3 H176392 6.225 7.843 12.603 -0.2456 -0.3248 -0.9587 + 7000TIP3 H276393 6.192 7.943 12.494 0.1508 1.1963 0.2755 + 7001TIP3 OH276394 10.500 10.769 15.172 -0.1920 -0.0405 -0.0941 + 7001TIP3 H176395 10.575 10.775 15.230 0.7320 -1.2070 -1.1309 + 7001TIP3 H276396 10.471 10.678 15.179 -1.1575 0.2518 -0.1367 + 7002TIP3 OH276397 6.338 11.189 11.696 -0.0373 -0.2882 0.2097 + 7002TIP3 H176398 6.245 11.173 11.680 0.1574 -1.4922 0.2031 + 7002TIP3 H276399 6.340 11.242 11.775 -0.6832 -1.5593 1.1132 + 7003TIP3 OH276400 6.233 3.152 14.977 -0.6832 0.5943 -0.1099 + 7003TIP3 H176401 6.275 3.092 15.038 1.0090 0.3322 -1.4764 + 7003TIP3 H276402 6.147 3.170 15.017 0.2334 0.2544 2.1950 + 7004TIP3 OH276403 4.728 0.533 14.473 -0.4630 0.2661 0.1314 + 7004TIP3 H176404 4.715 0.444 14.440 -1.3320 0.3641 0.1690 + 7004TIP3 H276405 4.734 0.587 14.395 -3.1078 0.5799 0.0399 + 7005TIP3 OH276406 4.108 1.635 9.652 -0.6947 0.1508 -0.9275 + 7005TIP3 H176407 4.201 1.623 9.673 -0.5029 0.3689 -1.6161 + 7005TIP3 H276408 4.076 1.546 9.635 -2.0221 -0.8012 4.5834 + 7006TIP3 OH276409 6.468 7.992 10.918 0.0765 0.5528 0.4650 + 7006TIP3 H176410 6.440 7.966 10.830 -1.8429 0.2349 1.1091 + 7006TIP3 H276411 6.402 7.953 10.976 1.6538 0.2091 2.1058 + 7007TIP3 OH276412 5.801 6.155 8.395 -0.4520 -0.4253 -0.1740 + 7007TIP3 H176413 5.707 6.170 8.403 -0.6889 -2.5810 2.0762 + 7007TIP3 H276414 5.840 6.211 8.463 -0.1466 -0.1784 -0.5421 + 7008TIP3 OH276415 9.818 6.143 7.206 -0.4880 0.3927 -0.0342 + 7008TIP3 H176416 9.872 6.205 7.256 -0.1891 -0.9230 1.3745 + 7008TIP3 H276417 9.778 6.087 7.273 1.2028 -2.5029 -1.2573 + 7009TIP3 OH276418 4.040 9.731 13.478 0.3875 0.2495 0.3244 + 7009TIP3 H176419 3.971 9.704 13.418 0.7685 -0.6423 0.2741 + 7009TIP3 H276420 4.087 9.800 13.431 0.5929 -0.3376 -0.3422 + 7010TIP3 OH276421 4.664 5.051 11.654 -0.2724 0.5262 0.0514 + 7010TIP3 H176422 4.754 5.038 11.624 0.0081 -1.6264 1.6577 + 7010TIP3 H276423 4.610 5.013 11.584 0.1282 0.2448 -0.1054 + 7011TIP3 OH276424 1.791 0.931 13.999 -0.1025 -0.0181 0.2879 + 7011TIP3 H176425 1.789 1.005 14.061 0.8066 0.0451 0.2476 + 7011TIP3 H276426 1.849 0.867 14.040 1.6218 0.5753 -1.0988 + 7012TIP3 OH276427 0.509 7.252 14.191 -0.3569 0.3338 0.0624 + 7012TIP3 H176428 0.530 7.174 14.139 0.0573 0.0331 0.6714 + 7012TIP3 H276429 0.442 7.222 14.252 -1.1831 0.8075 -0.6080 + 7013TIP3 OH276430 9.139 8.631 9.977 -0.6364 -0.7588 0.1354 + 7013TIP3 H176431 9.079 8.643 9.903 -1.2843 0.0779 0.7738 + 7013TIP3 H276432 9.177 8.718 9.990 1.1595 -1.3921 -0.6028 + 7014TIP3 OH276433 7.819 3.964 15.111 -0.3344 -0.2493 -0.0753 + 7014TIP3 H176434 7.872 3.994 15.185 0.0176 -2.7409 0.7917 + 7014TIP3 H276435 7.848 4.017 15.037 -0.0809 1.7346 1.3572 + 7015TIP3 OH276436 4.638 7.575 9.920 0.3602 -0.0026 0.1658 + 7015TIP3 H176437 4.547 7.568 9.950 -0.0217 1.6562 -0.5151 + 7015TIP3 H276438 4.658 7.668 9.927 0.9420 0.1710 -2.6994 + 7016TIP3 OH276439 6.353 6.020 16.102 0.1591 0.1032 0.0221 + 7016TIP3 H176440 6.299 6.074 16.045 1.8988 1.5959 -0.3026 + 7016TIP3 H276441 6.333 5.930 16.075 -1.8348 0.5986 -0.3224 + 7017TIP3 OH276442 2.100 9.417 10.118 -0.0350 0.1917 0.7818 + 7017TIP3 H176443 2.169 9.439 10.056 -0.3439 0.1237 0.4095 + 7017TIP3 H276444 2.061 9.501 10.141 -0.8233 0.1188 -0.1838 + 7018TIP3 OH276445 4.414 6.573 10.502 0.3933 -0.2235 0.1529 + 7018TIP3 H176446 4.352 6.501 10.507 -0.0838 0.2132 0.8377 + 7018TIP3 H276447 4.458 6.573 10.587 1.4842 -0.6451 -0.3862 + 7019TIP3 OH276448 2.155 10.014 11.839 -0.2136 -0.4913 0.7295 + 7019TIP3 H176449 2.133 10.107 11.830 0.2564 -0.5371 -1.3876 + 7019TIP3 H276450 2.070 9.971 11.853 -0.7460 0.0395 -0.6495 + 7020TIP3 OH276451 3.826 10.531 12.040 -0.4352 0.3913 0.0006 + 7020TIP3 H176452 3.733 10.529 12.062 -0.7503 0.9886 -1.1556 + 7020TIP3 H276453 3.830 10.499 11.950 0.4263 0.7455 -0.1020 + 7021TIP3 OH276454 5.528 4.769 12.628 0.0915 0.3517 0.2552 + 7021TIP3 H176455 5.533 4.852 12.676 -0.0334 1.1264 -1.0157 + 7021TIP3 H276456 5.591 4.779 12.557 -1.3832 0.1995 -1.1267 + 7022TIP3 OH276457 7.368 6.981 5.726 -0.1534 -0.2660 0.0541 + 7022TIP3 H176458 7.277 6.953 5.715 -0.0984 -0.4258 -0.0021 + 7022TIP3 H276459 7.410 6.959 5.643 0.0159 -0.5035 0.1996 + 7023TIP3 OH276460 1.061 8.034 10.327 -0.5411 0.8534 0.0946 + 7023TIP3 H176461 0.996 7.968 10.304 -0.8886 0.9618 0.7175 + 7023TIP3 H276462 1.143 7.986 10.336 -0.4308 0.7843 -1.1468 + 7024TIP3 OH276463 7.975 8.415 7.719 -0.0676 0.1540 -0.0814 + 7024TIP3 H176464 7.980 8.503 7.755 -0.0911 0.5547 -1.0268 + 7024TIP3 H276465 7.884 8.389 7.731 -0.0212 0.1840 0.3530 + 7025TIP3 OH276466 4.928 2.734 10.499 0.3836 -0.6875 0.1357 + 7025TIP3 H176467 4.933 2.697 10.411 0.9570 0.3509 -0.2815 + 7025TIP3 H276468 5.019 2.752 10.523 0.1060 1.0703 0.0343 + 7026TIP3 OH276469 9.252 10.639 8.653 0.0352 -0.5368 0.1625 + 7026TIP3 H176470 9.189 10.643 8.581 -1.8072 -3.2220 1.4694 + 7026TIP3 H276471 9.259 10.730 8.684 0.8486 0.7171 -3.2031 + 7027TIP3 OH276472 1.379 7.027 8.526 0.0838 0.2570 0.0325 + 7027TIP3 H176473 1.295 7.016 8.569 -0.8343 1.2934 -1.4201 + 7027TIP3 H276474 1.378 6.965 8.454 1.5544 -1.3704 1.3370 + 7028TIP3 OH276475 0.713 10.007 13.929 0.7071 -0.6684 -0.1953 + 7028TIP3 H176476 0.745 10.074 13.989 1.6449 -0.0824 -1.3101 + 7028TIP3 H276477 0.685 9.936 13.985 -0.6529 0.7804 1.0516 + 7029TIP3 OH276478 4.614 2.603 15.086 -0.8923 0.2467 -0.3371 + 7029TIP3 H176479 4.641 2.686 15.049 0.3072 -0.3846 -0.9350 + 7029TIP3 H276480 4.561 2.562 15.018 2.9664 -1.8146 -2.4410 + 7030TIP3 OH276481 2.651 3.305 10.253 -0.4754 0.0557 -0.2527 + 7030TIP3 H176482 2.571 3.257 10.231 0.6855 -2.2058 0.2339 + 7030TIP3 H276483 2.674 3.274 10.341 0.4455 1.4084 0.0195 + 7031TIP3 OH276484 3.596 5.774 13.154 0.7947 0.4390 -0.1328 + 7031TIP3 H176485 3.522 5.822 13.116 2.0130 2.2380 -0.3663 + 7031TIP3 H276486 3.585 5.684 13.122 -1.1763 0.6814 -0.2818 + 7032TIP3 OH276487 10.854 7.907 14.836 0.0946 -0.4796 0.1918 + 7032TIP3 H176488 10.826 7.815 14.842 -0.0665 -0.4296 0.2011 + 7032TIP3 H276489 10.840 7.929 14.744 2.0197 -1.0695 -0.2956 + 7033TIP3 OH276490 11.038 0.216 13.511 -0.4626 0.2732 -0.0012 + 7033TIP3 H176491 11.063 0.140 13.563 -0.8373 0.5812 0.6295 + 7033TIP3 H276492 10.960 0.250 13.553 -1.3834 -0.0600 -1.3466 + 7034TIP3 OH276493 2.720 0.701 8.231 0.5208 0.0368 -0.4016 + 7034TIP3 H176494 2.678 0.738 8.153 -0.1847 -1.8496 -0.9919 + 7034TIP3 H276495 2.747 0.777 8.282 -1.1458 1.3451 -1.3357 + 7035TIP3 OH276496 10.746 7.510 8.923 0.0587 0.2942 -0.9391 + 7035TIP3 H176497 10.687 7.457 8.977 0.3624 0.1350 -0.7604 + 7035TIP3 H276498 10.712 7.599 8.930 -0.7348 0.0656 -1.6103 + 7036TIP3 OH276499 7.412 2.805 14.425 0.5900 0.0061 -0.1888 + 7036TIP3 H176500 7.455 2.866 14.365 -1.7417 2.1481 0.1928 + 7036TIP3 H276501 7.330 2.782 14.381 -0.5011 0.4994 1.5417 + 7037TIP3 OH276502 7.576 1.831 14.574 -0.0515 0.2660 0.2743 + 7037TIP3 H176503 7.529 1.802 14.652 -1.8690 -0.8395 -1.1286 + 7037TIP3 H276504 7.519 1.897 14.535 -0.0590 -0.4701 -1.0157 + 7038TIP3 OH276505 6.701 6.550 15.523 -0.4251 -0.4024 0.1172 + 7038TIP3 H176506 6.652 6.607 15.583 0.5563 1.1237 -0.4916 + 7038TIP3 H276507 6.793 6.568 15.542 -0.1000 -1.5181 -0.3496 + 7039TIP3 OH276508 3.047 9.150 13.780 0.0433 0.6422 -0.0814 + 7039TIP3 H176509 3.073 9.227 13.830 -0.7391 0.3634 0.7728 + 7039TIP3 H276510 3.096 9.158 13.698 -0.3834 2.3073 -0.2148 + 7040TIP3 OH276511 8.783 8.975 11.462 -0.1708 -0.4923 -0.0647 + 7040TIP3 H176512 8.740 9.047 11.509 0.0684 1.1815 -2.2505 + 7040TIP3 H276513 8.855 8.950 11.519 -0.1410 1.1582 0.6950 + 7041TIP3 OH276514 1.384 7.973 13.431 -0.2162 0.6057 -0.0946 + 7041TIP3 H176515 1.468 7.998 13.471 0.1759 1.0976 -1.1932 + 7041TIP3 H276516 1.320 8.029 13.475 -0.2088 -0.7203 1.7449 + 7042TIP3 OH276517 9.967 7.513 9.382 -0.0203 -0.1136 0.1861 + 7042TIP3 H176518 9.900 7.572 9.347 -1.3477 -1.3279 0.6192 + 7042TIP3 H276519 10.005 7.472 9.305 0.6583 0.9978 -0.0992 + 7043TIP3 OH276520 8.686 4.280 8.613 -0.0858 -1.0051 -0.5969 + 7043TIP3 H176521 8.683 4.287 8.708 0.5085 0.3136 -0.6539 + 7043TIP3 H276522 8.779 4.280 8.591 -0.1458 1.7345 -1.3051 + 7044TIP3 OH276523 5.227 8.262 10.675 0.4264 -0.2405 0.1965 + 7044TIP3 H176524 5.278 8.222 10.745 -1.2425 1.8374 2.8029 + 7044TIP3 H276525 5.170 8.192 10.643 3.7729 -2.2928 -1.9954 + 7045TIP3 OH276526 6.896 10.892 9.124 0.1928 -0.3242 -0.6738 + 7045TIP3 H176527 6.856 10.950 9.059 0.0170 1.2826 0.8289 + 7045TIP3 H276528 6.822 10.845 9.163 0.4081 -2.5951 -2.7122 + 7046TIP3 OH276529 9.306 4.356 12.229 0.2100 -0.4572 0.5372 + 7046TIP3 H176530 9.385 4.369 12.177 0.2841 2.0057 1.1520 + 7046TIP3 H276531 9.321 4.408 12.308 -1.4788 -1.0511 1.2881 + 7047TIP3 OH276532 2.483 9.637 12.360 0.7087 -0.2848 0.1127 + 7047TIP3 H176533 2.511 9.713 12.410 -0.9915 -0.0037 0.6968 + 7047TIP3 H276534 2.417 9.595 12.414 -0.7808 -0.2972 -1.5956 + 7048TIP3 OH276535 1.490 1.085 13.565 -0.2078 -0.2440 -0.1504 + 7048TIP3 H176536 1.487 1.137 13.485 -0.0946 0.5276 0.3271 + 7048TIP3 H276537 1.521 1.147 13.632 0.4788 -1.0770 0.3249 + 7049TIP3 OH276538 0.897 5.771 10.527 -0.0710 0.3272 -0.3056 + 7049TIP3 H176539 0.804 5.755 10.509 0.1892 -1.1927 -0.4221 + 7049TIP3 H276540 0.943 5.702 10.480 1.1151 0.8648 0.0188 + 7050TIP3 OH276541 8.314 1.041 7.559 0.1247 -0.0694 -0.2103 + 7050TIP3 H176542 8.405 1.030 7.584 -0.4425 -0.7328 1.7113 + 7050TIP3 H276543 8.282 1.112 7.614 -0.8802 -0.8071 0.1980 + 7051TIP3 OH276544 7.315 7.073 13.953 0.4095 0.4142 -0.2777 + 7051TIP3 H176545 7.325 7.054 14.046 -0.0754 0.5352 -0.1981 + 7051TIP3 H276546 7.346 7.164 13.944 0.4121 0.4184 -0.2248 + 7052TIP3 OH276547 9.747 4.056 9.255 0.3678 0.4304 -0.2998 + 7052TIP3 H176548 9.804 4.055 9.332 -1.4596 -2.1800 1.1695 + 7052TIP3 H276549 9.769 3.976 9.207 -0.6958 0.3754 -0.7339 + 7053TIP3 OH276550 8.670 5.434 11.419 -0.4849 -0.1308 -0.0459 + 7053TIP3 H176551 8.586 5.395 11.444 -0.5935 0.2979 0.2522 + 7053TIP3 H276552 8.666 5.523 11.452 0.2678 -0.2418 0.3672 + 7054TIP3 OH276553 8.721 0.529 14.278 -0.3490 0.2625 -0.1105 + 7054TIP3 H176554 8.798 0.473 14.286 -0.4605 -0.4780 -2.9220 + 7054TIP3 H276555 8.661 0.497 14.345 1.0784 -0.3626 0.9264 + 7055TIP3 OH276556 0.040 0.681 13.912 -0.0544 0.2734 -0.5304 + 7055TIP3 H176557 -0.027 0.628 13.868 -0.5034 1.7464 -1.6820 + 7055TIP3 H276558 -0.000 0.768 13.921 0.1663 0.1827 2.4649 + 7056TIP3 OH276559 0.872 3.325 8.520 -0.2981 -0.0115 -0.2478 + 7056TIP3 H176560 0.960 3.291 8.506 -0.6883 -1.3401 0.3921 + 7056TIP3 H276561 0.862 3.331 8.615 -1.7460 -2.3578 -0.1582 + 7057TIP3 OH276562 5.085 1.214 13.963 0.3437 0.1942 -0.2213 + 7057TIP3 H176563 5.009 1.231 14.019 -0.6111 2.0182 -1.9405 + 7057TIP3 H276564 5.156 1.195 14.025 -1.3287 -1.0418 1.4661 + 7058TIP3 OH276565 4.828 9.026 9.277 0.4031 0.0808 -0.4628 + 7058TIP3 H176566 4.876 9.051 9.198 -0.2090 1.0320 -0.5548 + 7058TIP3 H276567 4.879 9.063 9.349 0.8810 -0.6587 -0.4105 + 7059TIP3 OH276568 1.804 9.610 11.694 0.2378 -0.7695 0.1037 + 7059TIP3 H176569 1.803 9.515 11.705 1.3335 -0.7407 0.5247 + 7059TIP3 H276570 1.892 9.630 11.664 0.8756 0.3739 2.5271 + 7060TIP3 OH276571 7.837 9.444 11.491 0.2555 0.4318 -0.2111 + 7060TIP3 H176572 7.894 9.448 11.568 -2.4277 -0.2751 1.9656 + 7060TIP3 H276573 7.822 9.536 11.469 0.6065 0.6685 0.4829 + 7061TIP3 OH276574 9.164 3.504 15.967 0.2865 -0.1004 -0.1426 + 7061TIP3 H176575 9.239 3.447 15.954 -0.3267 -0.5162 -2.2276 + 7061TIP3 H276576 9.181 3.580 15.911 -0.5791 0.0543 -0.2142 + 7062TIP3 OH276577 9.716 3.875 11.899 -0.0963 0.1948 0.2034 + 7062TIP3 H176578 9.777 3.839 11.964 -1.2538 -2.1942 0.0496 + 7062TIP3 H276579 9.755 3.853 11.814 -0.9591 -1.0735 0.1071 + 7063TIP3 OH276580 3.629 9.346 10.635 -0.1845 0.5293 -0.5491 + 7063TIP3 H176581 3.714 9.368 10.673 1.3214 -3.1832 -1.3850 + 7063TIP3 H276582 3.610 9.418 10.575 1.4479 2.3465 0.9823 + 7064TIP3 OH276583 8.208 3.589 13.360 -0.0001 -0.5618 0.0166 + 7064TIP3 H176584 8.243 3.507 13.396 2.4718 0.1400 -0.6179 + 7064TIP3 H276585 8.216 3.578 13.265 0.3929 0.4075 -0.0721 + 7065TIP3 OH276586 1.701 7.410 14.016 0.2356 0.3724 0.6713 + 7065TIP3 H176587 1.714 7.429 14.109 0.7168 -1.0374 0.9232 + 7065TIP3 H276588 1.775 7.354 13.993 0.1516 0.7621 -0.5822 + 7066TIP3 OH276589 11.400 0.564 12.483 0.1580 0.4657 0.1015 + 7066TIP3 H176590 11.402 0.646 12.532 3.2093 0.1356 0.7086 + 7066TIP3 H276591 11.443 0.500 12.541 -1.2702 -1.3701 -0.7461 + 7067TIP3 OH276592 5.421 0.337 9.489 -0.1247 -0.1135 -0.1702 + 7067TIP3 H176593 5.397 0.294 9.406 0.0970 1.5719 -1.1550 + 7067TIP3 H276594 5.341 0.382 9.516 -0.0727 -0.3126 0.3197 + 7068TIP3 OH276595 7.929 6.850 11.534 0.5152 0.1886 -0.4723 + 7068TIP3 H176596 7.982 6.929 11.521 -0.1863 0.8166 0.3803 + 7068TIP3 H276597 7.910 6.819 11.445 1.1379 0.7401 -0.8061 + 7069TIP3 OH276598 5.496 10.985 8.572 0.7726 0.7454 -0.2034 + 7069TIP3 H176599 5.517 10.942 8.655 -0.2256 1.3714 0.3807 + 7069TIP3 H276600 5.582 11.003 8.532 1.2443 -0.0818 0.4081 + 7070TIP3 OH276601 4.845 10.130 10.187 -0.5111 0.4574 0.0056 + 7070TIP3 H176602 4.755 10.162 10.179 -0.8533 0.2065 2.1448 + 7070TIP3 H276603 4.890 10.198 10.237 0.0965 -0.0410 0.1478 + 7071TIP3 OH276604 11.262 9.306 12.165 0.2883 -0.0690 -0.0470 + 7071TIP3 H176605 11.329 9.268 12.222 0.3614 0.5033 0.2624 + 7071TIP3 H276606 11.279 9.401 12.168 -0.4869 0.0741 -0.0150 + 7072TIP3 OH276607 4.313 1.061 15.514 -0.0367 -0.3212 -0.1000 + 7072TIP3 H176608 4.271 1.146 15.523 -3.1153 -1.0000 -4.4778 + 7072TIP3 H276609 4.268 1.005 15.577 -0.8281 0.5081 0.0976 + 7073TIP3 OH276610 9.630 0.900 14.174 0.5063 -0.1844 0.3870 + 7073TIP3 H176611 9.541 0.937 14.176 0.9602 0.9909 2.7816 + 7073TIP3 H276612 9.617 0.806 14.183 -0.5055 -0.0786 0.1811 + 7074TIP3 OH276613 1.766 11.194 10.689 -0.0848 -1.0971 -0.2037 + 7074TIP3 H176614 1.805 11.124 10.636 -0.0932 -0.0948 -1.5860 + 7074TIP3 H276615 1.676 11.202 10.655 -0.7378 -1.7208 1.2861 + 7075TIP3 OH276616 3.700 9.671 13.608 -0.2623 -0.1007 -0.3538 + 7075TIP3 H176617 3.644 9.737 13.566 3.1172 2.5098 -1.2580 + 7075TIP3 H276618 3.717 9.607 13.538 1.8387 1.8826 -1.7973 + 7076TIP3 OH276619 9.508 9.651 10.666 -0.0908 0.0902 0.1823 + 7076TIP3 H176620 9.492 9.743 10.646 0.6004 0.1723 -0.0325 + 7076TIP3 H276621 9.596 9.634 10.631 0.6003 -0.1227 1.9218 + 7077TIP3 OH276622 11.155 3.316 14.982 -0.2231 -0.2883 0.5153 + 7077TIP3 H176623 11.246 3.303 15.008 -0.3786 -0.0005 1.2266 + 7077TIP3 H276624 11.116 3.364 15.055 -0.5490 1.0293 -0.4750 + 7078TIP3 OH276625 10.342 4.216 11.381 -0.3286 -0.1804 0.4677 + 7078TIP3 H176626 10.307 4.305 11.383 0.2946 0.0698 0.6022 + 7078TIP3 H276627 10.293 4.172 11.312 -1.6437 -0.1556 1.3493 + 7079TIP3 OH276628 0.162 6.987 15.072 -0.0136 0.4772 -0.3198 + 7079TIP3 H176629 0.160 6.922 15.143 -0.2056 -0.9756 -1.5960 + 7079TIP3 H276630 0.078 6.977 15.027 1.0683 -0.4784 -2.2841 + 7080TIP3 OH276631 3.632 7.536 13.983 0.0219 -0.0758 -0.2069 + 7080TIP3 H176632 3.610 7.557 13.892 0.9931 -1.1207 -0.7001 + 7080TIP3 H276633 3.669 7.448 13.979 -0.4849 -0.3804 1.2905 + 7081TIP3 OH276634 6.695 9.762 13.553 0.4310 -0.6080 -0.1621 + 7081TIP3 H176635 6.656 9.786 13.469 1.4283 -2.2125 -1.1394 + 7081TIP3 H276636 6.622 9.732 13.606 -0.4867 2.0980 0.2540 + 7082TIP3 OH276637 6.136 7.420 14.025 -0.1201 0.0122 0.5809 + 7082TIP3 H176638 6.129 7.332 14.064 0.9249 0.0526 0.9119 + 7082TIP3 H276639 6.185 7.470 14.090 -2.2610 1.3900 1.2352 + 7083TIP3 OH276640 11.365 9.108 14.575 -0.2746 -0.3167 -0.3608 + 7083TIP3 H176641 11.305 9.051 14.624 -1.3226 -1.1578 -2.4811 + 7083TIP3 H276642 11.403 9.166 14.641 -1.8815 -1.1275 1.3618 + 7084TIP3 OH276643 11.096 8.668 10.542 0.3469 0.9352 0.2378 + 7084TIP3 H176644 11.172 8.615 10.520 0.0647 0.5240 0.2461 + 7084TIP3 H276645 11.033 8.651 10.472 -0.2596 0.2179 0.9418 + 7085TIP3 OH276646 0.807 4.509 13.684 -0.6176 -0.3561 -0.2970 + 7085TIP3 H176647 0.883 4.550 13.726 -1.0460 -1.1623 1.3198 + 7085TIP3 H276648 0.754 4.475 13.756 -2.0118 -0.7256 -1.4379 + 7086TIP3 OH276649 9.744 10.222 13.274 0.1384 0.2603 -0.4690 + 7086TIP3 H176650 9.724 10.132 13.299 0.8419 0.0060 -0.7970 + 7086TIP3 H276651 9.824 10.244 13.322 0.0879 0.6377 -0.5535 + 7087TIP3 OH276652 3.199 7.738 15.489 -0.4977 0.1840 0.2385 + 7087TIP3 H176653 3.292 7.716 15.493 -0.4376 0.5855 1.2238 + 7087TIP3 H276654 3.156 7.672 15.543 -0.7220 0.3343 0.2429 + 7088TIP3 OH276655 10.947 0.298 10.918 0.2615 0.0145 0.4956 + 7088TIP3 H176656 10.945 0.209 10.954 0.9279 0.0699 0.6820 + 7088TIP3 H276657 10.865 0.306 10.869 0.9316 -1.2807 -0.8896 + 7089TIP3 OH276658 10.836 6.024 15.423 -0.3199 -0.1105 0.3206 + 7089TIP3 H176659 10.749 5.988 15.405 0.1344 -0.9719 -0.2594 + 7089TIP3 H276660 10.821 6.117 15.440 -1.5129 -0.5157 1.6825 + 7090TIP3 OH276661 11.560 9.035 10.159 0.1127 -0.1343 -0.2082 + 7090TIP3 H176662 11.531 9.040 10.250 1.0960 0.3142 0.0941 + 7090TIP3 H276663 11.507 8.966 10.120 -1.7704 1.0400 0.1592 + 7091TIP3 OH276664 8.989 9.089 12.255 0.8189 -0.8518 -0.5947 + 7091TIP3 H176665 8.908 9.141 12.265 0.1783 -1.8806 -0.2821 + 7091TIP3 H276666 9.017 9.071 12.345 0.3503 -2.0617 -0.6730 + 7092TIP3 OH276667 6.590 9.780 15.899 0.3258 0.4036 0.1176 + 7092TIP3 H176668 6.507 9.805 15.941 -0.0058 1.2043 -0.9644 + 7092TIP3 H276669 6.635 9.863 15.883 1.1334 0.0057 0.2676 + 7093TIP3 OH276670 6.106 2.794 14.298 0.4798 -0.0239 -0.2911 + 7093TIP3 H176671 6.087 2.880 14.260 1.8594 0.3113 -0.2854 + 7093TIP3 H276672 6.154 2.748 14.229 1.4264 -0.0655 0.3619 + 7094TIP3 OH276673 11.161 11.267 11.005 0.2881 -0.0011 -0.0089 + 7094TIP3 H176674 11.097 11.235 10.942 -0.0102 -1.6898 1.1020 + 7094TIP3 H276675 11.238 11.286 10.952 -0.0132 -1.1925 -0.9290 + 7095TIP3 OH276676 4.164 9.512 8.139 -0.7502 -0.6727 0.0927 + 7095TIP3 H176677 4.200 9.560 8.214 -0.8288 0.4596 -0.5682 + 7095TIP3 H276678 4.075 9.546 8.130 -1.1913 -1.7353 0.2561 + 7096TIP3 OH276679 6.022 7.384 11.459 -0.4834 0.0645 -0.1983 + 7096TIP3 H176680 6.073 7.438 11.519 1.3307 -0.7748 -0.9229 + 7096TIP3 H276681 5.943 7.436 11.441 0.8858 2.1982 -0.3639 + 7097TIP3 OH276682 4.263 8.171 14.249 0.2841 -0.3092 0.4526 + 7097TIP3 H176683 4.226 8.233 14.186 -1.3767 1.0627 2.6518 + 7097TIP3 H276684 4.233 8.085 14.218 -0.2364 0.2922 -0.7690 + 7098TIP3 OH276685 3.192 2.900 9.327 0.5986 0.1261 0.2726 + 7098TIP3 H176686 3.174 2.923 9.418 -0.7772 0.3769 -0.0501 + 7098TIP3 H276687 3.154 2.813 9.316 -2.1757 1.3755 -0.8916 + 7099TIP3 OH276688 10.534 6.126 8.708 -0.3067 -0.5694 0.2249 + 7099TIP3 H176689 10.473 6.056 8.685 -1.1598 0.7088 -1.5980 + 7099TIP3 H276690 10.620 6.086 8.701 -0.8194 -1.8042 0.6400 + 7100TIP3 OH276691 8.551 7.985 16.165 0.2470 0.8781 0.1741 + 7100TIP3 H176692 8.548 7.897 16.204 0.1213 0.2740 -1.1353 + 7100TIP3 H276693 8.463 8.021 16.177 -0.2408 0.0885 -0.8592 + 7101TIP3 OH276694 6.171 0.321 16.090 0.0357 -0.2414 0.2745 + 7101TIP3 H176695 6.225 0.269 16.030 -0.5296 0.5550 -0.9771 + 7101TIP3 H276696 6.182 0.411 16.059 -1.7276 -0.0168 0.1821 + 7102TIP3 OH276697 9.352 9.674 11.938 -0.9152 0.8159 0.0796 + 7102TIP3 H176698 9.282 9.740 11.938 -0.5763 1.2068 1.6265 + 7102TIP3 H276699 9.329 9.614 12.009 -1.5353 -1.1437 -1.6746 + 7103TIP3 OH276700 11.092 1.046 12.764 0.2393 0.0230 -0.6850 + 7103TIP3 H176701 11.141 1.063 12.684 -0.4634 -0.3681 -1.2034 + 7103TIP3 H276702 11.095 1.129 12.812 1.6619 -0.0746 -0.5533 + 7104TIP3 OH276703 11.296 10.880 14.480 0.3240 0.5122 0.3919 + 7104TIP3 H176704 11.355 10.879 14.405 -0.5303 0.5235 -0.2934 + 7104TIP3 H276705 11.335 10.819 14.542 -0.3262 -1.5769 -1.1484 + 7105TIP3 OH276706 8.562 8.082 13.318 0.0171 0.5108 -0.0801 + 7105TIP3 H176707 8.486 8.111 13.267 -2.3939 -1.8503 1.8113 + 7105TIP3 H276708 8.606 8.019 13.261 -0.5169 0.5761 -0.5743 + 7106TIP3 OH276709 4.196 3.576 13.997 0.1505 -0.6814 -0.1167 + 7106TIP3 H176710 4.179 3.555 13.905 -2.7544 0.9782 -0.0727 + 7106TIP3 H276711 4.253 3.653 13.994 -0.9720 0.1599 -0.6171 + 7107TIP3 OH276712 1.934 8.384 12.798 -0.0435 0.2783 0.5517 + 7107TIP3 H176713 1.995 8.375 12.724 0.9087 1.3574 1.1625 + 7107TIP3 H276714 1.917 8.294 12.826 0.2428 -0.1061 -0.4503 + 7108TIP3 OH276715 7.216 0.805 10.398 0.1192 -0.4342 0.0303 + 7108TIP3 H176716 7.225 0.777 10.307 -0.1485 -0.1390 -0.0922 + 7108TIP3 H276717 7.149 0.873 10.395 1.6884 1.2053 0.0953 + 7109TIP3 OH276718 5.266 4.444 9.899 -0.4442 0.9550 -0.0928 + 7109TIP3 H176719 5.337 4.430 9.962 -0.8837 0.1058 0.2159 + 7109TIP3 H276720 5.198 4.488 9.949 -0.1858 1.6864 -0.3680 + 7110TIP3 OH276721 6.085 4.337 10.677 0.3036 -0.8502 -0.5861 + 7110TIP3 H176722 6.144 4.268 10.708 -1.3865 -2.3222 -0.4867 + 7110TIP3 H276723 6.128 4.372 10.599 2.2545 -0.4593 0.6010 + 7111TIP3 OH276724 6.920 0.719 13.398 -0.6050 -0.1257 0.0407 + 7111TIP3 H176725 6.935 0.767 13.317 -0.7555 -0.2908 -0.0831 + 7111TIP3 H276726 6.868 0.779 13.452 -0.8047 -0.1537 -0.1193 + 7112TIP3 OH276727 10.333 11.406 12.181 0.0726 0.4694 -0.0957 + 7112TIP3 H176728 10.268 11.454 12.233 -0.8424 -0.3234 -0.4789 + 7112TIP3 H276729 10.411 11.406 12.235 -0.4866 0.7532 0.7359 + 7113TIP3 OH276730 6.558 10.315 13.298 0.0139 -0.4116 0.0955 + 7113TIP3 H176731 6.550 10.334 13.392 0.9038 0.2714 0.0413 + 7113TIP3 H276732 6.641 10.269 13.290 0.4147 0.3985 -0.4834 + 7114TIP3 OH276733 1.761 2.718 10.578 -0.2347 0.4213 -0.5447 + 7114TIP3 H176734 1.707 2.691 10.652 -1.5784 -0.0903 -1.6720 + 7114TIP3 H276735 1.725 2.803 10.551 0.9946 1.1695 0.0881 + 7115TIP3 OH276736 6.227 10.188 15.619 0.1960 0.2609 -0.3360 + 7115TIP3 H176737 6.316 10.216 15.638 0.0453 0.1102 0.7130 + 7115TIP3 H276738 6.184 10.265 15.583 0.5077 0.6080 0.0204 + 7116TIP3 OH276739 11.503 11.708 14.559 0.4715 0.2757 -0.4435 + 7116TIP3 H176740 11.413 11.709 14.528 0.1027 -1.6956 0.4346 + 7116TIP3 H276741 11.524 11.616 14.573 2.3077 0.7371 0.2878 + 7117TIP3 OH276742 9.245 2.718 14.249 -0.2282 -0.2326 -0.1872 + 7117TIP3 H176743 9.277 2.706 14.338 -0.6756 0.9846 0.1583 + 7117TIP3 H276744 9.321 2.751 14.200 0.4251 -2.2879 -0.6410 + 7118TIP3 OH276745 4.454 0.773 8.048 -0.0213 -0.3904 -0.0375 + 7118TIP3 H176746 4.458 0.771 7.952 -0.5122 -0.2685 -0.0623 + 7118TIP3 H276747 4.546 0.764 8.075 0.1646 -0.0677 -0.5253 + 7119TIP3 OH276748 9.269 2.574 9.554 0.3961 0.1160 0.0006 + 7119TIP3 H176749 9.178 2.544 9.560 -0.0822 1.3388 -0.6183 + 7119TIP3 H276750 9.320 2.494 9.544 -0.7092 -0.5369 -0.6704 + 7120TIP3 OH276751 3.362 8.448 12.419 0.1488 0.2000 0.0044 + 7120TIP3 H176752 3.352 8.540 12.395 0.5620 -0.1867 -1.8142 + 7120TIP3 H276753 3.424 8.413 12.355 0.9514 -1.0833 1.3944 + 7121TIP3 OH276754 5.072 7.949 8.947 -0.0221 -0.1661 -0.0339 + 7121TIP3 H176755 5.054 7.860 8.979 -1.1102 0.5654 1.5228 + 7121TIP3 H276756 4.987 7.980 8.915 0.3834 0.2674 -0.6934 + 7122TIP3 OH276757 3.512 5.222 9.631 0.0088 -0.1282 -0.3531 + 7122TIP3 H176758 3.511 5.197 9.539 -0.8248 0.4229 -0.4998 + 7122TIP3 H276759 3.582 5.168 9.669 2.4273 1.7504 -1.8579 + 7123TIP3 OH276760 6.036 8.811 9.164 0.0664 -0.0015 0.2497 + 7123TIP3 H176761 5.970 8.842 9.225 -1.4041 -2.6234 0.1161 + 7123TIP3 H276762 6.078 8.738 9.209 -2.9095 -3.8787 -2.5652 + 7124TIP3 OH276763 5.426 10.470 15.130 0.7979 -0.0968 0.6934 + 7124TIP3 H176764 5.460 10.556 15.153 -0.6166 0.5775 0.3777 + 7124TIP3 H276765 5.494 10.430 15.076 0.6873 1.6068 -0.7911 + 7125TIP3 OH276766 10.312 9.923 10.720 0.1856 -0.5616 -0.0146 + 7125TIP3 H176767 10.254 9.850 10.696 -0.8848 -0.1766 1.3005 + 7125TIP3 H276768 10.380 9.883 10.775 0.0875 -0.7014 0.0047 + 7126TIP3 OH276769 11.459 8.505 20.706 0.1082 0.7248 0.7335 + 7126TIP3 H176770 11.530 8.568 20.693 0.1042 0.8901 1.4672 + 7126TIP3 H276771 11.471 8.474 20.796 1.7067 -2.2851 -0.3626 + 7127TIP3 OH276772 10.691 9.993 13.569 0.4556 -0.1542 -0.1303 + 7127TIP3 H176773 10.695 10.065 13.633 0.2141 -0.3390 0.0994 + 7127TIP3 H276774 10.654 9.920 13.619 -1.1747 0.1223 -0.8451 + 7128TIP3 OH276775 10.842 3.307 8.724 -0.1199 -0.7904 -0.3864 + 7128TIP3 H176776 10.794 3.320 8.805 -1.6046 -1.9350 -1.0463 + 7128TIP3 H276777 10.822 3.385 8.671 0.8106 -0.0686 0.2933 + 7129TIP3 OH276778 7.364 2.862 15.156 -0.1431 0.1860 -0.1441 + 7129TIP3 H176779 7.459 2.866 15.144 -0.0789 0.5346 0.4477 + 7129TIP3 H276780 7.350 2.785 15.211 -0.1211 0.6439 0.5115 + 7130TIP3 OH276781 5.226 8.184 10.051 0.0676 0.2290 -0.2049 + 7130TIP3 H176782 5.230 8.275 10.024 -1.3568 0.8385 1.4674 + 7130TIP3 H276783 5.152 8.147 10.002 -0.5613 0.5042 0.5205 + 7131TIP3 OH276784 6.167 6.071 11.431 0.2715 0.5210 0.1914 + 7131TIP3 H176785 6.168 5.986 11.386 -0.4861 1.0270 -0.8239 + 7131TIP3 H276786 6.236 6.064 11.497 -0.5175 -1.2770 0.8841 + 7132TIP3 OH276787 3.681 5.764 9.821 0.1988 -0.2634 -0.2324 + 7132TIP3 H176788 3.626 5.691 9.792 1.8020 -1.3005 -0.8237 + 7132TIP3 H276789 3.704 5.742 9.911 2.6126 -1.8012 -1.1380 + 7133TIP3 OH276790 6.750 1.743 15.982 0.3437 0.2776 -0.3828 + 7133TIP3 H176791 6.728 1.788 16.064 -1.4510 -1.1403 -0.0201 + 7133TIP3 H276792 6.712 1.797 15.913 -0.9071 -0.1160 -0.0258 + 7134TIP3 OH276793 4.012 8.304 10.705 0.6722 -0.6864 -0.1727 + 7134TIP3 H176794 3.984 8.385 10.663 0.9442 -1.5959 -2.2406 + 7134TIP3 H276795 3.960 8.298 10.785 -1.5311 0.0367 -1.4917 + 7135TIP3 OH276796 10.114 4.313 13.700 0.2238 0.0250 -0.0441 + 7135TIP3 H176797 10.193 4.274 13.738 -0.3792 -0.7115 0.4734 + 7135TIP3 H276798 10.043 4.286 13.758 -0.3522 1.0515 -0.2584 + 7136TIP3 OH276799 5.106 5.987 14.735 0.1490 0.0541 -0.4160 + 7136TIP3 H176800 5.192 5.968 14.772 0.3386 0.5352 -0.6038 + 7136TIP3 H276801 5.124 6.014 14.645 -0.2251 -0.1540 -0.5526 + 7137TIP3 OH276802 2.620 1.880 8.666 -0.1298 -0.9027 0.5744 + 7137TIP3 H176803 2.631 1.943 8.595 2.6536 -1.5553 0.3139 + 7137TIP3 H276804 2.534 1.901 8.703 -0.6308 1.0010 -1.4393 + 7138TIP3 OH276805 2.154 7.393 13.434 -0.0776 -0.0446 -0.2462 + 7138TIP3 H176806 2.104 7.456 13.486 2.2890 1.6357 0.1454 + 7138TIP3 H276807 2.181 7.326 13.496 1.4084 1.1271 0.4315 + 7139TIP3 OH276808 3.338 3.198 8.483 0.1124 0.6760 -0.0015 + 7139TIP3 H176809 3.408 3.161 8.429 -1.0839 -0.6478 -0.7097 + 7139TIP3 H276810 3.264 3.138 8.471 -1.6179 2.7600 -0.4187 + 7140TIP3 OH276811 2.252 8.064 15.284 -0.6843 -0.1466 -0.0070 + 7140TIP3 H176812 2.322 8.102 15.337 -0.0596 -1.1358 -0.0982 + 7140TIP3 H276813 2.254 7.970 15.304 -3.0405 -0.0240 1.1926 + 7141TIP3 OH276814 4.001 5.949 11.841 -0.0730 -0.1081 0.6064 + 7141TIP3 H176815 4.063 6.010 11.883 0.6022 0.2611 -0.8802 + 7141TIP3 H276816 4.048 5.866 11.839 0.0283 -0.0451 0.2973 + 7142TIP3 OH276817 3.137 8.146 8.077 -0.3113 -0.3826 -0.4945 + 7142TIP3 H176818 3.052 8.141 8.120 0.0645 0.1566 0.3437 + 7142TIP3 H276819 3.181 8.064 8.099 -0.3713 -0.3850 -0.3831 + 7143TIP3 OH276820 8.312 1.992 9.707 -0.0069 -0.7400 -0.2157 + 7143TIP3 H176821 8.328 2.006 9.800 -0.4657 -2.2387 0.1075 + 7143TIP3 H276822 8.316 1.897 9.695 -0.1056 -0.5895 -1.7021 + 7144TIP3 OH276823 8.372 2.159 15.814 0.5692 -0.1596 -0.3566 + 7144TIP3 H176824 8.463 2.128 15.815 0.8504 0.5016 2.5048 + 7144TIP3 H276825 8.375 2.239 15.762 1.6584 -0.0488 -0.1486 + 7145TIP3 OH276826 3.204 4.209 11.898 -0.0469 -0.1161 0.1327 + 7145TIP3 H176827 3.237 4.202 11.809 -1.9668 -0.1978 -0.6362 + 7145TIP3 H276828 3.158 4.294 11.900 -0.1990 -0.2011 0.9772 + 7146TIP3 OH276829 5.293 8.920 11.965 0.0992 -0.0969 0.3837 + 7146TIP3 H176830 5.344 8.922 11.884 0.3721 -1.7136 0.4828 + 7146TIP3 H276831 5.358 8.915 12.034 -0.1005 2.0818 0.8120 + 7147TIP3 OH276832 5.525 1.500 14.192 0.1364 0.5529 -0.3149 + 7147TIP3 H176833 5.577 1.569 14.234 -0.8243 0.2964 1.3871 + 7147TIP3 H276834 5.454 1.483 14.254 -0.0857 -1.4330 -1.0506 + 7148TIP3 OH276835 9.705 4.535 13.669 0.1070 -0.5526 -0.1007 + 7148TIP3 H176836 9.800 4.535 13.658 0.1171 -1.6050 -0.1996 + 7148TIP3 H276837 9.683 4.623 13.700 1.1811 -0.4742 0.4731 + 7149TIP3 OH276838 1.276 2.503 15.033 -0.4244 -0.5761 0.3569 + 7149TIP3 H176839 1.348 2.539 15.086 0.6413 -1.2947 -0.5492 + 7149TIP3 H276840 1.229 2.580 15.002 -0.8421 -0.1314 2.0182 + 7150TIP3 OH276841 9.320 0.376 12.327 0.0556 0.2511 0.0509 + 7150TIP3 H176842 9.296 0.287 12.354 -0.9081 0.5306 0.1772 + 7150TIP3 H276843 9.320 0.426 12.409 -2.3468 0.9876 -0.3193 + 7151TIP3 OH276844 6.055 6.554 10.127 0.0833 -0.3427 0.5815 + 7151TIP3 H176845 5.965 6.529 10.106 0.4875 -1.1054 -0.3288 + 7151TIP3 H276846 6.103 6.542 10.046 0.7524 1.4320 0.6720 + 7152TIP3 OH276847 3.782 2.097 13.099 0.1408 0.0574 -0.1051 + 7152TIP3 H176848 3.856 2.054 13.141 -0.8531 0.1411 1.8411 + 7152TIP3 H276849 3.814 2.184 13.077 0.6320 0.0958 0.7192 + 7153TIP3 OH276850 10.473 2.047 15.159 -0.1125 -0.4666 -0.5428 + 7153TIP3 H176851 10.546 2.044 15.221 -0.3521 -0.4894 -0.2629 + 7153TIP3 H276852 10.503 1.995 15.084 -0.0438 -0.9149 -0.2076 + 7154TIP3 OH276853 4.836 8.417 11.055 -0.6765 0.2833 -0.3384 + 7154TIP3 H176854 4.781 8.382 11.125 -0.5333 -0.7033 -0.7047 + 7154TIP3 H276855 4.789 8.495 11.024 -1.0041 0.4236 0.4878 + 7155TIP3 OH276856 6.749 2.486 11.044 -0.0581 -0.1782 -0.2069 + 7155TIP3 H176857 6.702 2.403 11.056 0.3704 -0.3962 -0.0325 + 7155TIP3 H276858 6.745 2.502 10.950 0.8759 -0.9970 -0.3956 + 7156TIP3 OH276859 7.373 0.262 14.718 0.9802 0.2984 -0.0168 + 7156TIP3 H176860 7.375 0.217 14.802 -0.5010 1.7201 0.8407 + 7156TIP3 H276861 7.456 0.310 14.713 0.4304 1.4547 1.3942 + 7157TIP3 OH276862 6.762 8.911 14.717 -0.4772 -0.0594 0.3662 + 7157TIP3 H176863 6.702 8.968 14.765 -1.7446 -1.0324 0.0045 + 7157TIP3 H276864 6.849 8.943 14.739 -1.1282 1.4298 0.8701 + 7158TIP3 OH276865 0.141 2.182 7.767 -0.0383 0.0663 0.4508 + 7158TIP3 H176866 0.217 2.126 7.756 0.3091 0.8250 -1.3532 + 7158TIP3 H276867 0.174 2.259 7.813 -0.4207 -0.9299 2.5073 + 7159TIP3 OH276868 2.008 9.328 10.793 0.0167 -0.4172 -0.0353 + 7159TIP3 H176869 2.006 9.268 10.868 -0.4622 -1.5091 -0.8882 + 7159TIP3 H276870 2.088 9.379 10.805 0.1544 -0.8465 0.9960 + 7160TIP3 OH276871 10.625 10.108 8.836 -0.0192 0.2849 -0.4043 + 7160TIP3 H176872 10.682 10.174 8.875 -0.3047 0.9918 -1.1526 + 7160TIP3 H276873 10.640 10.115 8.742 -0.2109 -0.5770 -0.5112 + 7161TIP3 OH276874 10.241 3.348 12.273 -0.2369 -0.2684 0.1025 + 7161TIP3 H176875 10.193 3.405 12.212 -0.9760 -1.0790 -0.0913 + 7161TIP3 H276876 10.184 3.272 12.285 0.7260 -0.9697 0.3671 + 7162TIP3 OH276877 0.312 7.313 12.450 0.3909 0.2161 -0.2417 + 7162TIP3 H176878 0.340 7.224 12.471 0.1813 0.4389 1.0069 + 7162TIP3 H276879 0.230 7.301 12.402 -2.4914 -0.2305 4.2647 + 7163TIP3 OH276880 2.526 8.315 15.298 -0.0917 -0.4197 -0.4890 + 7163TIP3 H176881 2.527 8.257 15.374 -0.2567 2.2716 1.7052 + 7163TIP3 H276882 2.591 8.382 15.318 -2.0285 1.8814 -1.4352 + 7164TIP3 OH276883 11.219 5.204 9.879 -0.5051 -0.1108 0.3060 + 7164TIP3 H176884 11.272 5.265 9.827 0.7825 -0.1600 1.5295 + 7164TIP3 H276885 11.215 5.125 9.826 0.5099 -0.0487 0.1233 + 7165TIP3 OH276886 10.278 2.302 13.961 0.0355 0.0685 -0.3923 + 7165TIP3 H176887 10.349 2.271 13.903 0.4223 -0.4494 0.3408 + 7165TIP3 H276888 10.241 2.222 13.998 0.7272 0.4288 1.1679 + 7166TIP3 OH276889 0.370 3.856 11.872 -0.2580 0.1813 -0.0465 + 7166TIP3 H176890 0.406 3.786 11.817 0.1393 0.0265 0.4046 + 7166TIP3 H276891 0.391 3.936 11.825 0.3544 0.0683 0.0297 + 7167TIP3 OH276892 10.859 10.864 8.633 0.4439 -0.8192 -0.2809 + 7167TIP3 H176893 10.769 10.863 8.666 0.8500 0.9995 1.0120 + 7167TIP3 H276894 10.850 10.836 8.542 -2.0113 2.7083 -1.3586 + 7168TIP3 OH276895 10.074 3.300 14.818 0.3524 -0.5155 -0.0599 + 7168TIP3 H176896 9.991 3.346 14.806 0.7923 0.2499 -0.2224 + 7168TIP3 H276897 10.139 3.357 14.778 0.9772 -1.0442 0.1876 + 7169TIP3 OH276898 2.511 8.610 14.760 -0.1391 0.6326 -0.0805 + 7169TIP3 H176899 2.600 8.645 14.761 0.2136 -0.2406 -0.2854 + 7169TIP3 H276900 2.455 8.687 14.750 0.5622 1.2394 0.5696 + 7170TIP3 OH276901 8.540 5.435 13.752 0.1596 0.8086 -0.9956 + 7170TIP3 H176902 8.541 5.449 13.846 -1.5194 -2.5076 -0.3313 + 7170TIP3 H276903 8.630 5.450 13.724 0.4130 3.1889 0.8264 + 7171TIP3 OH276904 8.239 5.589 11.023 -0.6271 0.2766 -0.1914 + 7171TIP3 H176905 8.240 5.493 11.014 2.3382 0.2809 -1.0285 + 7171TIP3 H276906 8.297 5.620 10.954 -1.1506 2.6714 0.3645 + 7172TIP3 OH276907 11.112 2.018 9.256 -0.1277 0.1502 -0.2219 + 7172TIP3 H176908 11.106 2.000 9.350 -0.0522 0.9448 -0.0522 + 7172TIP3 H276909 11.049 2.088 9.241 -0.2131 -0.0482 -0.7839 + 7173TIP3 OH276910 11.479 5.548 13.177 0.3360 0.0171 -0.0542 + 7173TIP3 H176911 11.436 5.553 13.092 0.4595 -3.7425 -0.4819 + 7173TIP3 H276912 11.570 5.573 13.160 0.0470 0.6859 -0.6773 + 7174TIP3 OH276913 11.424 1.786 13.687 -0.0817 0.4079 -0.0098 + 7174TIP3 H176914 11.332 1.759 13.691 0.0246 -0.4463 -2.0602 + 7174TIP3 H276915 11.473 1.703 13.689 0.7764 0.8880 2.4551 + 7175TIP3 OH276916 5.999 2.625 15.460 0.2719 0.2961 0.0061 + 7175TIP3 H176917 5.927 2.684 15.437 -0.2601 -0.6201 -0.7711 + 7175TIP3 H276918 6.049 2.616 15.379 -0.6359 -1.6313 -0.3823 + 7176TIP3 OH276919 11.541 6.123 8.855 0.0335 0.1899 -0.4154 + 7176TIP3 H176920 11.604 6.089 8.918 -2.2488 -1.1034 1.3045 + 7176TIP3 H276921 11.529 6.052 8.791 2.3476 1.4962 -2.4873 + 7177TIP3 OH276922 4.433 6.755 14.779 -0.2515 -0.1613 0.1610 + 7177TIP3 H176923 4.481 6.834 14.803 -1.0677 0.4887 -0.3119 + 7177TIP3 H276924 4.387 6.730 14.859 -0.5442 0.2573 0.1314 + 7178TIP3 OH276925 2.581 6.915 11.640 -0.2664 -0.3274 -0.3857 + 7178TIP3 H176926 2.596 6.909 11.734 2.5952 1.0033 -0.6510 + 7178TIP3 H276927 2.587 7.008 11.620 2.3069 -0.7893 -2.2475 + 7179TIP3 OH276928 10.919 11.249 12.542 0.6567 -0.3845 -0.1503 + 7179TIP3 H176929 10.941 11.198 12.465 0.6349 0.0240 -0.4267 + 7179TIP3 H276930 10.926 11.187 12.615 0.7172 -0.7559 -0.4728 + 7180TIP3 OH276931 2.158 5.102 11.639 -0.1420 0.3650 -0.0940 + 7180TIP3 H176932 2.177 5.012 11.667 0.0536 -0.1606 -1.8226 + 7180TIP3 H276933 2.103 5.092 11.562 -0.0823 1.7434 -0.3359 + 7181TIP3 OH276934 8.323 2.493 9.775 -0.2429 -0.0076 0.0218 + 7181TIP3 H176935 8.321 2.575 9.824 0.3000 -0.8997 1.6485 + 7181TIP3 H276936 8.338 2.518 9.684 1.3044 1.6262 0.6754 + 7182TIP3 OH276937 7.245 10.758 11.204 -0.5562 -0.2706 -0.1775 + 7182TIP3 H176938 7.153 10.784 11.193 -0.6935 -1.1051 -1.1122 + 7182TIP3 H276939 7.293 10.812 11.141 -0.6735 -1.2518 -1.1391 + 7183TIP3 OH276940 8.805 8.101 16.471 -0.2531 -0.0448 0.0597 + 7183TIP3 H176941 8.841 8.188 16.487 1.8133 -0.3949 -2.0820 + 7183TIP3 H276942 8.869 8.041 16.510 -0.4133 -0.6267 -0.5582 + 7184TIP3 OH276943 3.417 3.678 14.518 -0.3255 -0.1144 -0.1369 + 7184TIP3 H176944 3.484 3.609 14.507 0.1593 0.3286 0.0037 + 7184TIP3 H276945 3.341 3.644 14.470 -1.6059 -2.7237 3.3267 + 7185TIP3 OH276946 1.840 7.696 9.591 -0.4920 -0.2444 0.0822 + 7185TIP3 H176947 1.876 7.722 9.676 0.7770 -0.2316 -0.4458 + 7185TIP3 H276948 1.904 7.636 9.554 -0.2307 0.9645 -1.5506 + 7186TIP3 OH276949 9.521 0.185 14.573 -0.0180 -0.3758 -0.1311 + 7186TIP3 H176950 9.451 0.195 14.639 -0.0101 1.2273 -0.3130 + 7186TIP3 H276951 9.601 0.177 14.624 -0.0958 0.0823 0.0653 + 7187TIP3 OH276952 1.779 4.598 12.831 0.4160 0.0635 -0.0042 + 7187TIP3 H176953 1.755 4.510 12.859 -0.2180 0.0585 -0.5390 + 7187TIP3 H276954 1.829 4.584 12.750 -2.7184 0.3062 -2.1370 + 7188TIP3 OH276955 9.606 0.258 14.917 0.0655 0.4390 -0.0724 + 7188TIP3 H176956 9.625 0.179 14.967 0.7132 0.4227 -0.3346 + 7188TIP3 H276957 9.674 0.261 14.850 -0.1549 1.0371 -0.2772 + 7189TIP3 OH276958 8.819 4.282 15.649 0.3288 -0.3427 -0.4562 + 7189TIP3 H176959 8.792 4.266 15.740 -1.5943 2.7944 -0.3303 + 7189TIP3 H276960 8.881 4.356 15.655 1.6005 -1.2651 -1.6045 + 7190TIP3 OH276961 2.949 9.682 9.349 0.1990 -0.2953 -0.5784 + 7190TIP3 H176962 2.871 9.696 9.404 1.0536 0.6722 0.4374 + 7190TIP3 H276963 2.933 9.598 9.306 -0.2623 -1.4073 1.6212 + 7191TIP3 OH276964 6.423 1.795 17.119 0.1383 -0.2376 -0.2027 + 7191TIP3 H176965 6.444 1.858 17.188 0.0724 -1.8195 1.3423 + 7191TIP3 H276966 6.332 1.811 17.098 0.1840 0.3244 0.0159 + 7192TIP3 OH276967 5.137 7.827 7.901 -0.0223 -0.4485 -0.0604 + 7192TIP3 H176968 5.170 7.755 7.954 1.0356 1.2563 1.7362 + 7192TIP3 H276969 5.164 7.806 7.811 2.4097 -1.1036 0.7677 + 7193TIP3 OH276970 2.132 11.472 10.926 0.0680 -0.6263 -0.8089 + 7193TIP3 H176971 2.143 11.454 11.019 1.3914 -0.3348 -0.8970 + 7193TIP3 H276972 2.049 11.520 10.920 -1.4380 -2.9790 -0.1048 + 7194TIP3 OH276973 6.891 7.780 11.165 0.3297 0.0559 0.2552 + 7194TIP3 H176974 6.848 7.851 11.117 0.2244 0.1108 0.4295 + 7194TIP3 H276975 6.944 7.824 11.232 3.4230 0.2131 -2.0601 + 7195TIP3 OH276976 8.652 10.949 9.403 -0.2462 0.2117 -0.3137 + 7195TIP3 H176977 8.668 10.986 9.490 1.4917 1.0813 -0.9710 + 7195TIP3 H276978 8.619 10.861 9.421 -0.0166 0.4083 1.2333 + 7196TIP3 OH276979 10.122 7.468 8.646 -0.1654 -0.0359 0.3489 + 7196TIP3 H176980 10.155 7.478 8.556 1.0463 -1.1413 0.6262 + 7196TIP3 H276981 10.083 7.380 8.646 -0.8019 0.2477 0.7208 + 7197TIP3 OH276982 3.913 1.264 14.400 0.2741 0.2365 0.3599 + 7197TIP3 H176983 3.945 1.346 14.364 -1.1803 0.0296 -1.5999 + 7197TIP3 H276984 3.818 1.265 14.382 -0.1010 -1.0224 2.0086 + 7198TIP3 OH276985 10.119 6.491 13.944 0.7395 0.2166 -0.0679 + 7198TIP3 H176986 10.058 6.435 13.990 -0.8649 0.5830 -1.6409 + 7198TIP3 H276987 10.200 6.486 13.995 -0.3680 -0.8486 1.6677 + 7199TIP3 OH276988 6.991 11.053 10.671 0.0086 0.1825 -0.6380 + 7199TIP3 H176989 6.963 11.087 10.756 -1.1246 -5.6144 1.8281 + 7199TIP3 H276990 7.087 11.052 10.676 -0.0032 1.2117 -0.0331 + 7200TIP3 OH276991 3.330 5.433 9.656 0.6146 -0.4682 -0.8175 + 7200TIP3 H176992 3.368 5.350 9.628 0.6437 -0.9163 0.4833 + 7200TIP3 H276993 3.405 5.487 9.681 0.4742 -0.9624 0.7179 + 7201TIP3 OH276994 3.261 4.267 12.913 -0.5350 0.7298 0.0443 + 7201TIP3 H176995 3.311 4.317 12.848 1.5154 -2.8228 -1.3576 + 7201TIP3 H276996 3.229 4.190 12.866 0.7377 -1.8555 3.0461 + 7202TIP3 OH276997 8.347 4.731 14.363 -0.2123 -0.6097 -0.1922 + 7202TIP3 H176998 8.263 4.723 14.319 0.3285 -0.7560 -1.2256 + 7202TIP3 H276999 8.378 4.641 14.372 -0.4089 -0.6009 0.6959 + 7203TIP3 OH277000 8.374 10.215 12.765 0.7661 0.5044 -0.2183 + 7203TIP3 H177001 8.279 10.206 12.764 0.9123 -1.4531 -0.1190 + 7203TIP3 H277002 8.400 10.196 12.855 1.2516 1.2205 -0.1966 + 7204TIP3 OH277003 2.237 7.623 11.804 -0.3131 0.3403 0.1803 + 7204TIP3 H177004 2.303 7.675 11.850 -0.2191 -0.0957 0.5418 + 7204TIP3 H277005 2.160 7.627 11.862 -0.9928 1.7858 -0.7597 + 7205TIP3 OH277006 11.036 7.469 11.441 0.3025 -0.3686 -0.3157 + 7205TIP3 H177007 11.116 7.416 11.436 0.8672 0.4299 0.1965 + 7205TIP3 H277008 11.048 7.523 11.519 -1.5993 -1.6289 0.9429 + 7206TIP3 OH277009 10.166 10.380 9.951 -1.0093 -0.1263 0.2968 + 7206TIP3 H177010 10.106 10.312 9.982 -1.3771 1.0247 2.2574 + 7206TIP3 H277011 10.247 10.365 10.000 -1.5971 1.7189 1.9519 + 7207TIP3 OH277012 5.519 1.812 10.188 -0.3803 0.1546 0.3163 + 7207TIP3 H177013 5.614 1.823 10.186 -0.3827 0.0778 -1.6505 + 7207TIP3 H277014 5.489 1.877 10.251 0.9836 -0.0696 1.2465 + 7208TIP3 OH277015 6.511 8.434 13.784 0.2811 -0.2365 0.1888 + 7208TIP3 H177016 6.497 8.345 13.816 -1.7240 -0.1547 -0.3843 + 7208TIP3 H277017 6.557 8.478 13.855 -0.5538 -1.1629 1.3312 + 7209TIP3 OH277018 4.476 3.329 8.536 0.0605 0.0101 0.1392 + 7209TIP3 H177019 4.454 3.274 8.612 0.7203 -0.9985 -0.3735 + 7209TIP3 H277020 4.571 3.320 8.528 0.2472 1.5994 0.2959 + 7210TIP3 OH277021 6.382 0.521 14.473 0.9139 -0.0987 -0.2190 + 7210TIP3 H177022 6.404 0.569 14.553 -0.3507 -1.8345 1.2535 + 7210TIP3 H277023 6.288 0.507 14.478 0.8133 -0.3132 -2.0075 + 7211TIP3 OH277024 10.709 8.358 10.551 0.5633 -0.8112 0.2934 + 7211TIP3 H177025 10.632 8.374 10.496 -0.9624 1.0622 2.7660 + 7211TIP3 H277026 10.685 8.282 10.604 -0.8975 1.3876 3.0111 + 7212TIP3 OH277027 10.790 7.576 10.964 -0.0487 -0.0141 -0.2188 + 7212TIP3 H177028 10.857 7.637 10.934 0.8897 -0.2153 1.3286 + 7212TIP3 H277029 10.812 7.560 11.056 -1.4556 -1.1224 -0.0381 + 7213TIP3 OH277030 1.594 2.716 11.433 0.0396 0.1826 0.0162 + 7213TIP3 H177031 1.510 2.686 11.468 0.3023 0.2380 0.6998 + 7213TIP3 H277032 1.598 2.809 11.456 1.1637 -0.2468 1.7812 + 7214TIP3 OH277033 10.629 5.685 14.506 0.3647 0.5647 0.0536 + 7214TIP3 H177034 10.635 5.661 14.414 -0.9851 -0.9624 0.3130 + 7214TIP3 H277035 10.676 5.768 14.513 -1.1671 1.7225 -2.3764 + 7215TIP3 OH277036 0.204 1.925 13.025 -0.1967 0.0575 0.2963 + 7215TIP3 H177037 0.250 1.981 13.088 0.8913 1.3764 -1.5561 + 7215TIP3 H277038 0.227 1.836 13.051 2.1082 0.6250 0.4563 + 7216TIP3 OH277039 4.159 11.530 15.386 0.2946 -0.0713 0.5950 + 7216TIP3 H177040 4.227 11.549 15.321 -1.3816 -1.2315 -1.6158 + 7216TIP3 H277041 4.188 11.449 15.427 0.5835 -0.1906 0.1672 + 7217TIP3 OH277042 7.517 6.758 15.340 0.1662 -0.1971 0.3682 + 7217TIP3 H177043 7.474 6.673 15.334 -0.9589 0.2728 1.5680 + 7217TIP3 H277044 7.579 6.749 15.412 -1.0369 0.4418 1.5097 + 7218TIP3 OH277045 8.145 2.579 13.951 0.5865 0.4577 -0.5231 + 7218TIP3 H177046 8.183 2.564 13.865 -0.8174 -1.9510 -0.8063 + 7218TIP3 H277047 8.209 2.542 14.012 0.7516 0.5148 -0.6615 + 7219TIP3 OH277048 4.225 8.433 9.342 0.2373 -0.2471 -1.1285 + 7219TIP3 H177049 4.195 8.515 9.382 1.4871 0.6124 -1.9062 + 7219TIP3 H277050 4.203 8.443 9.249 0.3459 -0.8265 -1.2154 + 7220TIP3 OH277051 8.041 9.691 11.659 0.3089 0.3723 -0.1058 + 7220TIP3 H177052 8.100 9.760 11.690 -0.0437 0.7976 -0.3646 + 7220TIP3 H277053 8.039 9.703 11.564 2.2475 -1.6112 -0.4817 + 7221TIP3 OH277054 10.157 0.652 12.676 0.0711 -0.6509 -0.6640 + 7221TIP3 H177055 10.194 0.578 12.627 2.6939 -0.3814 0.7696 + 7221TIP3 H277056 10.157 0.725 12.614 -0.1681 -1.2032 -1.3322 + 7222TIP3 OH277057 2.654 5.483 10.967 0.2298 1.1951 -0.7696 + 7222TIP3 H177058 2.572 5.458 10.924 0.7548 -2.3326 -0.0585 + 7222TIP3 H277059 2.626 5.528 11.047 -1.2145 -1.4793 0.3678 + 7223TIP3 OH277060 9.537 9.747 11.412 0.0654 0.2253 -0.0775 + 7223TIP3 H177061 9.517 9.759 11.319 0.1443 0.6746 -0.0349 + 7223TIP3 H277062 9.469 9.687 11.443 -0.1797 0.3660 -0.3383 + 7224TIP3 OH277063 8.119 8.234 9.724 -0.2383 0.3273 -0.2750 + 7224TIP3 H177064 8.028 8.206 9.731 0.0807 -0.8171 -0.4782 + 7224TIP3 H277065 8.135 8.238 9.630 0.3606 -1.0667 -0.2647 + 7225TIP3 OH277066 4.717 9.677 12.681 0.4412 -0.2534 0.0669 + 7225TIP3 H177067 4.757 9.717 12.758 0.5129 -2.3630 1.1984 + 7225TIP3 H277068 4.624 9.670 12.703 -0.2725 2.4223 -1.5785 + 7226TIP3 OH277069 9.342 1.517 13.655 0.1093 -0.0567 -0.1553 + 7226TIP3 H177070 9.249 1.537 13.645 0.5277 1.5525 -1.2236 + 7226TIP3 H277071 9.382 1.601 13.677 1.2603 -0.8187 0.7928 + 7227TIP3 OH277072 7.615 2.027 11.849 0.3522 0.1335 -0.5371 + 7227TIP3 H177073 7.616 1.972 11.928 0.6723 1.9725 0.7896 + 7227TIP3 H277074 7.594 2.114 11.880 -1.4265 0.5985 -2.7507 + 7228TIP3 OH277075 5.376 2.547 9.194 0.0296 0.3731 -0.2865 + 7228TIP3 H177076 5.459 2.593 9.201 0.9829 -1.3367 0.2130 + 7228TIP3 H277077 5.369 2.497 9.275 -1.4017 0.3265 -0.4072 + 7229TIP3 OH277078 7.136 9.377 9.336 0.8387 -0.0885 0.1592 + 7229TIP3 H177079 7.052 9.372 9.289 1.5310 1.1227 -1.2766 + 7229TIP3 H277080 7.120 9.439 9.407 -0.0127 -1.3963 1.1752 + 7230TIP3 OH277081 10.808 10.517 9.974 -0.4268 0.0405 0.5594 + 7230TIP3 H177082 10.776 10.551 10.058 0.1247 0.1979 0.7109 + 7230TIP3 H277083 10.874 10.581 9.946 -1.8883 1.0026 -0.9082 + 7231TIP3 OH277084 10.753 10.121 15.703 -0.7603 -0.1044 0.2953 + 7231TIP3 H177085 10.814 10.063 15.657 -2.6745 -1.5365 -0.5557 + 7231TIP3 H277086 10.763 10.097 15.795 -0.1155 -0.3688 0.1635 + 7232TIP3 OH277087 11.156 7.748 11.505 -0.6961 0.2476 0.1837 + 7232TIP3 H177088 11.206 7.809 11.558 2.2396 -2.6357 1.0651 + 7232TIP3 H277089 11.218 7.717 11.439 -2.4548 -0.8150 -1.0604 + 7233TIP3 OH277090 5.379 5.447 13.584 0.8066 0.5609 0.4447 + 7233TIP3 H177091 5.315 5.490 13.527 2.0152 -0.4836 -1.8386 + 7233TIP3 H277092 5.445 5.514 13.601 -0.5582 1.5034 2.4380 + 7234TIP3 OH277093 6.494 5.196 10.764 -0.0427 0.1059 -0.6345 + 7234TIP3 H177094 6.482 5.123 10.824 1.7500 1.1060 1.0434 + 7234TIP3 H277095 6.477 5.159 10.677 -0.9799 -1.8096 0.3040 + 7235TIP3 OH277096 11.599 1.159 12.322 0.2501 0.1334 0.0740 + 7235TIP3 H177097 11.609 1.189 12.413 1.1661 0.1917 -0.0312 + 7235TIP3 H277098 11.552 1.230 12.279 -2.5600 -1.0028 1.0584 + 7236TIP3 OH277099 0.260 1.065 13.039 -0.2549 -0.3353 0.0072 + 7236TIP3 H177100 0.189 1.112 12.996 0.7821 0.6510 -0.7126 + 7236TIP3 H277101 0.339 1.114 13.014 1.1435 -3.3982 -2.2550 + 7237TIP3 OH277102 4.607 7.975 9.479 0.0369 -0.2624 -0.3086 + 7237TIP3 H177103 4.661 8.047 9.512 -0.9250 0.4322 -0.2323 + 7237TIP3 H277104 4.603 7.990 9.384 -1.2707 0.5661 -0.1366 + 7238TIP3 OH277105 3.330 10.712 7.828 -0.1126 0.3563 -0.1276 + 7238TIP3 H177106 3.321 10.675 7.740 -1.3998 -1.1008 0.5714 + 7238TIP3 H277107 3.329 10.806 7.815 0.1686 0.1729 -1.7066 + 7239TIP3 OH277108 8.419 2.887 10.218 0.3708 -0.1314 -0.1748 + 7239TIP3 H177109 8.334 2.867 10.258 0.9905 -0.4486 1.0501 + 7239TIP3 H277110 8.483 2.845 10.276 1.3323 -0.6375 -1.5408 + 7240TIP3 OH277111 10.693 10.403 14.094 0.1246 0.5676 -0.1669 + 7240TIP3 H177112 10.674 10.441 14.009 0.4097 -0.2395 -0.6091 + 7240TIP3 H277113 10.622 10.342 14.110 0.0057 0.8067 0.2371 + 7241TIP3 OH277114 1.095 2.926 9.726 0.3165 0.2727 0.3099 + 7241TIP3 H177115 1.100 2.945 9.819 -0.7815 -0.1465 0.4773 + 7241TIP3 H277116 1.162 2.859 9.711 -0.5338 -0.8022 1.1338 + 7242TIP3 OH277117 8.332 11.041 0.659 -0.3843 -0.5802 0.4707 + 7242TIP3 H177118 8.255 11.086 0.694 0.1737 0.2739 0.6564 + 7242TIP3 H277119 8.309 11.020 0.569 0.0736 2.0939 -0.3788 + 7243TIP3 OH277120 7.738 8.302 15.467 0.4324 -0.6008 -0.6920 + 7243TIP3 H177121 7.791 8.358 15.411 1.2299 0.8027 1.3354 + 7243TIP3 H277122 7.764 8.213 15.443 1.9952 -0.0024 -1.3557 + 7244TIP3 OH277123 3.246 10.032 8.793 -0.2074 0.3454 -0.0021 + 7244TIP3 H177124 3.305 10.107 8.792 -0.5461 0.6124 -1.2793 + 7244TIP3 H277125 3.172 10.061 8.847 0.1472 0.5395 0.3837 + 7245TIP3 OH277126 8.567 4.718 11.539 0.0818 0.5546 -0.0099 + 7245TIP3 H177127 8.531 4.743 11.455 0.7903 0.2911 -0.4052 + 7245TIP3 H277128 8.492 4.712 11.597 -0.3314 1.4542 -0.4396 + 7246TIP3 OH277129 0.126 6.153 13.405 -0.0850 -0.1524 -0.1415 + 7246TIP3 H177130 0.033 6.156 13.382 -0.5752 1.0772 1.8119 + 7246TIP3 H277131 0.133 6.081 13.468 -0.5102 2.0844 2.6378 + 7247TIP3 OH277132 10.897 10.840 14.604 -0.3267 -0.3533 -0.4001 + 7247TIP3 H177133 10.820 10.891 14.627 0.0210 0.9495 -1.9303 + 7247TIP3 H277134 10.866 10.780 14.536 -0.3445 -0.9775 0.1533 + 7248TIP3 OH277135 10.311 9.820 7.688 -0.1342 -0.2275 -0.4486 + 7248TIP3 H177136 10.219 9.822 7.712 0.1192 -4.0002 1.5826 + 7248TIP3 H277137 10.356 9.786 7.765 2.8959 0.6568 -1.6542 + 7249TIP3 OH277138 4.219 4.071 14.412 0.0533 -0.1017 0.1597 + 7249TIP3 H177139 4.285 4.094 14.478 -0.2111 -1.5161 0.9505 + 7249TIP3 H277140 4.236 4.131 14.340 2.0932 -0.2807 0.4251 + 7250TIP3 OH277141 0.913 5.348 8.472 -0.1124 -0.2330 -0.8159 + 7250TIP3 H177142 0.920 5.442 8.487 -0.8387 -0.3147 0.1783 + 7250TIP3 H277143 0.990 5.311 8.516 0.0330 -0.1188 -0.9780 + 7251TIP3 OH277144 11.331 4.621 8.501 0.8085 0.1406 0.1046 + 7251TIP3 H177145 11.288 4.627 8.415 1.7861 2.0239 -0.3138 + 7251TIP3 H277146 11.274 4.672 8.559 0.8690 0.0328 0.2574 + 7252TIP3 OH277147 9.815 0.613 10.834 0.3079 0.0868 0.3504 + 7252TIP3 H177148 9.815 0.560 10.754 0.0662 -0.9928 1.0518 + 7252TIP3 H277149 9.842 0.553 10.903 -0.7001 0.6909 1.2964 + 7253TIP3 OH277150 2.718 2.446 11.760 -0.0400 -0.1284 -0.2771 + 7253TIP3 H177151 2.791 2.494 11.797 0.4252 -0.5100 -0.6822 + 7253TIP3 H277152 2.691 2.386 11.830 0.1564 -0.1125 -0.1858 + 7254TIP3 OH277153 9.822 10.287 12.794 -0.0662 -0.4865 0.4349 + 7254TIP3 H177154 9.742 10.238 12.811 -1.3182 -0.2510 -3.6032 + 7254TIP3 H277155 9.866 10.238 12.725 0.7287 1.8420 -0.8343 + 7255TIP3 OH277156 4.756 11.581 9.531 -0.0372 -0.2161 -0.5804 + 7255TIP3 H177157 4.848 11.608 9.526 0.3827 -0.7700 2.3661 + 7255TIP3 H277158 4.707 11.663 9.542 0.4838 -0.1076 1.1264 + 7256TIP3 OH277159 7.815 7.397 14.509 0.3945 -0.4642 0.2132 + 7256TIP3 H177160 7.793 7.462 14.443 -0.4440 -0.2994 0.6344 + 7256TIP3 H277161 7.844 7.320 14.460 2.0852 0.4448 -0.2743 + 7257TIP3 OH277162 2.559 6.997 13.576 -0.3231 -0.8465 0.0881 + 7257TIP3 H177163 2.560 7.087 13.543 -0.2784 -0.9281 -0.1339 + 7257TIP3 H277164 2.485 6.956 13.530 0.9614 -1.5385 -1.4529 + 7258TIP3 OH277165 9.255 10.998 10.194 -0.7959 -0.1745 0.7800 + 7258TIP3 H177166 9.316 11.068 10.169 -1.1832 -0.4830 -1.2783 + 7258TIP3 H277167 9.212 10.974 10.112 -0.9350 -2.5875 1.4627 + 7259TIP3 OH277168 9.305 9.187 12.990 -0.4379 0.3709 -0.4668 + 7259TIP3 H177169 9.307 9.092 12.998 -0.6539 0.5043 2.1643 + 7259TIP3 H277170 9.392 9.215 13.019 -0.7919 1.0051 0.0119 + 7260TIP3 OH277171 6.751 10.474 14.943 -0.6382 0.3472 -0.1643 + 7260TIP3 H177172 6.753 10.569 14.934 -0.0143 0.4115 0.5868 + 7260TIP3 H277173 6.827 10.443 14.894 0.1228 0.3694 0.9619 + 7261TIP3 OH277174 8.561 0.209 15.677 0.2879 0.7919 0.1492 + 7261TIP3 H177175 8.573 0.115 15.666 0.7395 0.9064 -0.3511 + 7261TIP3 H277176 8.628 0.249 15.621 0.5309 1.4066 0.8607 + 7262TIP3 OH277177 8.700 4.380 15.355 -0.3437 0.0418 -0.2383 + 7262TIP3 H177178 8.645 4.437 15.302 0.2746 0.8108 -0.0531 + 7262TIP3 H277179 8.643 4.354 15.428 -1.0966 -0.7794 -1.0903 + 7263TIP3 OH277180 0.896 10.659 10.146 -0.1066 0.1028 0.2762 + 7263TIP3 H177181 0.809 10.664 10.107 0.8064 -2.3597 -2.4781 + 7263TIP3 H277182 0.891 10.585 10.207 0.0956 -0.2346 -0.1093 + 7264TIP3 OH277183 0.034 1.944 8.120 -0.1708 0.3574 0.0410 + 7264TIP3 H177184 0.084 1.876 8.164 -1.5415 -0.1716 0.8701 + 7264TIP3 H277185 -0.007 1.994 8.191 -0.7430 0.8238 -0.5993 + 7265TIP3 OH277186 0.934 1.943 12.295 0.1011 -0.5817 0.1330 + 7265TIP3 H177187 1.020 1.984 12.290 -0.2478 0.0450 -1.0510 + 7265TIP3 H277188 0.939 1.871 12.233 -1.0844 1.1556 -2.1188 + 7266TIP3 OH277189 2.750 7.948 8.743 -0.4540 0.3335 0.3729 + 7266TIP3 H177190 2.788 7.965 8.657 -2.1850 -0.7195 -0.6674 + 7266TIP3 H277191 2.811 7.988 8.805 1.2375 0.4482 -1.2868 + 7267TIP3 OH277192 0.922 9.237 9.218 -0.3676 0.0234 0.3584 + 7267TIP3 H177193 0.836 9.205 9.246 0.3949 -1.6346 0.9535 + 7267TIP3 H277194 0.959 9.277 9.296 0.2084 -1.1423 0.7098 + 7268TIP3 OH277195 8.100 0.939 12.458 0.3395 -0.4629 -0.5012 + 7268TIP3 H177196 8.014 0.933 12.416 0.8099 1.0956 -1.8074 + 7268TIP3 H277197 8.088 0.999 12.531 -0.0912 -1.8393 0.6157 + 7269TIP3 OH277198 6.853 10.080 14.817 -0.5061 0.1793 -0.2603 + 7269TIP3 H177199 6.827 10.172 14.808 0.8565 0.4781 -1.2581 + 7269TIP3 H277200 6.775 10.031 14.790 -1.0110 1.0250 -0.3886 + 7270TIP3 OH277201 8.592 11.233 14.379 -0.0866 -0.0227 -0.5375 + 7270TIP3 H177202 8.661 11.287 14.418 -1.5142 2.2816 -0.9841 + 7270TIP3 H277203 8.623 11.214 14.291 -0.3334 1.7745 -1.0562 + 7271TIP3 OH277204 1.285 6.127 8.594 -0.6289 -0.1779 0.1071 + 7271TIP3 H177205 1.261 6.133 8.687 -0.2958 -1.2451 0.2657 + 7271TIP3 H277206 1.217 6.178 8.549 -1.6289 -0.8595 0.8040 + 7272TIP3 OH277207 0.329 0.092 9.717 0.8445 -0.2270 0.1548 + 7272TIP3 H177208 0.267 0.159 9.688 -0.9435 -1.6750 0.3711 + 7272TIP3 H277209 0.344 0.110 9.809 1.2093 0.4778 -0.0414 + 7273TIP3 OH277210 4.696 8.206 13.532 0.3758 0.7080 0.5042 + 7273TIP3 H177211 4.711 8.214 13.626 0.7932 -2.6650 0.8372 + 7273TIP3 H277212 4.600 8.201 13.524 0.3179 1.3693 0.6635 + 7274TIP3 OH277213 3.990 6.065 10.667 -0.0144 -0.5355 0.3771 + 7274TIP3 H177214 4.038 6.078 10.749 0.6087 0.8753 -0.1722 + 7274TIP3 H277215 4.059 6.047 10.602 -0.2049 1.1262 -0.3455 + 7275TIP3 OH277216 2.427 10.729 9.346 0.1632 -1.0596 -0.4918 + 7275TIP3 H177217 2.404 10.794 9.412 1.3541 0.6748 -1.7094 + 7275TIP3 H277218 2.384 10.648 9.376 -0.9968 0.1489 1.2986 + 7276TIP3 OH277219 0.211 6.511 14.944 0.5265 -0.1781 -0.1995 + 7276TIP3 H177220 0.122 6.544 14.937 0.1069 -1.3099 -0.4838 + 7276TIP3 H277221 0.224 6.495 15.037 0.4369 -0.0203 -0.1602 + 7277TIP3 OH277222 7.338 7.939 9.322 0.2730 -0.0665 0.3336 + 7277TIP3 H177223 7.352 7.892 9.240 0.4552 -0.7633 0.7520 + 7277TIP3 H277224 7.307 7.872 9.383 -0.1977 0.5109 0.7382 + 7278TIP3 OH277225 0.214 8.559 9.150 0.3640 0.0653 -0.3182 + 7278TIP3 H177226 0.247 8.505 9.078 0.5171 -0.4772 0.1536 + 7278TIP3 H277227 0.224 8.504 9.228 0.7599 0.8785 0.2101 + 7279TIP3 OH277228 9.671 7.544 11.463 0.1655 -0.0997 -0.0664 + 7279TIP3 H177229 9.581 7.575 11.459 0.2420 0.1276 0.0032 + 7279TIP3 H277230 9.702 7.570 11.549 0.3963 0.0944 -0.2062 + 7280TIP3 OH277231 9.973 10.846 12.641 0.0359 0.0218 -0.0893 + 7280TIP3 H177232 9.884 10.877 12.656 0.8351 2.6313 -0.2841 + 7280TIP3 H277233 9.984 10.774 12.703 -1.7861 0.4323 0.7925 + 7281TIP3 OH277234 5.265 0.520 9.840 -0.3175 0.5251 0.0775 + 7281TIP3 H177235 5.287 0.539 9.931 -2.5087 1.1501 0.5567 + 7281TIP3 H277236 5.300 0.594 9.791 0.0759 0.6576 0.5537 + 7282TIP3 OH277237 5.587 1.336 11.275 0.0593 0.1235 -0.2358 + 7282TIP3 H177238 5.607 1.263 11.217 0.5793 -0.6345 0.8625 + 7282TIP3 H277239 5.668 1.350 11.324 -0.9492 -0.6045 1.7312 + 7283TIP3 OH277240 5.543 6.231 8.532 0.7189 -0.4675 -0.3821 + 7283TIP3 H177241 5.455 6.261 8.557 0.0486 -1.2493 -1.7174 + 7283TIP3 H277242 5.566 6.168 8.601 0.5338 0.2276 0.3412 + 7284TIP3 OH277243 0.979 9.491 8.199 -0.6498 0.0539 -0.1389 + 7284TIP3 H177244 1.035 9.541 8.138 0.7159 0.1508 1.1427 + 7284TIP3 H277245 0.947 9.557 8.260 -2.6860 0.0927 -1.1782 + 7285TIP3 OH277246 11.314 3.611 13.253 0.5378 0.3906 0.2532 + 7285TIP3 H177247 11.377 3.587 13.321 0.9590 0.1196 -0.2179 + 7285TIP3 H277248 11.316 3.706 13.250 0.8218 0.3883 0.3439 + 7286TIP3 OH277249 0.541 1.911 14.924 -0.3937 0.1080 0.2538 + 7286TIP3 H177250 0.510 1.822 14.911 1.1464 -0.1604 -2.1739 + 7286TIP3 H277251 0.636 1.906 14.915 -0.3407 2.1108 -1.0905 + 7287TIP3 OH277252 2.473 2.559 8.621 0.0979 -0.2319 0.3227 + 7287TIP3 H177253 2.513 2.643 8.643 0.5432 -0.8339 1.9821 + 7287TIP3 H277254 2.380 2.573 8.635 0.0758 0.1917 -0.1868 + 7288TIP3 OH277255 11.629 8.629 9.466 -0.2861 -0.1278 0.6694 + 7288TIP3 H177256 11.592 8.546 9.433 1.8232 -0.2955 -1.4997 + 7288TIP3 H277257 11.721 8.609 9.484 -0.2449 1.2429 2.2266 + 7289TIP3 OH277258 3.558 7.171 13.490 -0.2670 0.4508 0.0162 + 7289TIP3 H177259 3.595 7.083 13.501 0.2307 0.6473 -0.0515 + 7289TIP3 H277260 3.576 7.216 13.573 2.8133 1.6859 -1.1914 + 7290TIP3 OH277261 9.947 4.571 8.061 -0.5248 -0.2195 0.2262 + 7290TIP3 H177262 9.898 4.490 8.072 1.3033 -1.3939 0.1536 + 7290TIP3 H277263 9.963 4.603 8.150 0.3429 -0.9625 0.3475 + 7291TIP3 OH277264 6.594 9.002 10.331 -0.0818 0.2979 -0.0065 + 7291TIP3 H177265 6.508 8.970 10.360 0.9627 -1.4719 1.3022 + 7291TIP3 H277266 6.604 9.086 10.375 -1.1072 0.4878 -0.1089 + 7292TIP3 OH277267 10.529 2.216 9.648 0.0696 0.1523 0.3786 + 7292TIP3 H177268 10.591 2.284 9.623 0.0609 0.3856 0.9888 + 7292TIP3 H277269 10.534 2.152 9.577 -0.8947 1.4136 -0.9096 + 7293TIP3 OH277270 8.089 5.633 12.899 0.3030 0.3285 0.3305 + 7293TIP3 H177271 7.999 5.604 12.913 0.3837 0.2535 0.7002 + 7293TIP3 H277272 8.105 5.697 12.968 0.5527 0.3002 0.2998 + 7294TIP3 OH277273 0.247 11.391 12.000 -0.0521 0.5437 0.1936 + 7294TIP3 H177274 0.162 11.409 11.960 -0.1791 1.1345 0.7108 + 7294TIP3 H277275 0.235 11.307 12.044 -0.3329 0.5647 0.1627 + 7295TIP3 OH277276 11.390 9.718 9.272 0.5669 0.0460 -0.3247 + 7295TIP3 H177277 11.480 9.740 9.246 0.7307 0.3115 0.4501 + 7295TIP3 H277278 11.336 9.779 9.223 0.8699 0.5209 -0.0773 + 7296TIP3 OH277279 8.049 5.700 12.175 0.4229 -0.1058 0.3268 + 7296TIP3 H177280 8.037 5.700 12.270 0.2710 2.0248 0.3455 + 7296TIP3 H277281 8.070 5.609 12.154 2.6390 -0.2349 2.6634 + 7297TIP3 OH277282 1.046 9.657 14.169 0.6110 -0.4031 0.1822 + 7297TIP3 H177283 1.010 9.653 14.080 0.3171 -0.7827 0.3120 + 7297TIP3 H277284 1.092 9.574 14.180 2.6156 0.5645 -0.4093 + 7298TIP3 OH277285 0.071 6.305 14.329 -0.0484 -0.2586 -0.0507 + 7298TIP3 H177286 0.153 6.256 14.324 0.0451 -0.4278 2.2644 + 7298TIP3 H277287 0.096 6.395 14.311 0.4949 -0.4478 -0.2650 + 7299TIP3 OH277288 5.598 9.362 11.111 0.0062 -0.3873 0.1415 + 7299TIP3 H177289 5.682 9.316 11.102 -1.5628 -3.0532 -2.7108 + 7299TIP3 H277290 5.610 9.442 11.061 0.7509 -0.9486 -0.6080 + 7300TIP3 OH277291 2.404 9.770 8.309 -0.0443 0.0190 -0.6723 + 7300TIP3 H177292 2.361 9.773 8.223 0.0856 -0.8156 -0.7682 + 7300TIP3 H277293 2.477 9.709 8.298 1.6329 1.9097 -0.7075 + 7301TIP3 OH277294 10.216 10.936 10.454 -0.0788 0.5451 0.4982 + 7301TIP3 H177295 10.146 10.881 10.489 -0.9615 1.0392 -0.4202 + 7301TIP3 H277296 10.295 10.882 10.461 -0.6799 -0.3166 0.8550 + 7302TIP3 OH277297 4.503 2.388 14.551 -0.1187 0.2049 0.0234 + 7302TIP3 H177298 4.511 2.427 14.464 0.6160 -0.5997 -0.2854 + 7302TIP3 H277299 4.478 2.461 14.608 0.3169 0.9315 -0.6959 + 7303TIP3 OH277300 6.778 1.794 12.352 1.2157 0.4111 0.0501 + 7303TIP3 H177301 6.701 1.850 12.362 0.5780 -0.8082 2.7461 + 7303TIP3 H277302 6.794 1.793 12.257 -0.1705 3.1477 -0.3222 + 7304TIP3 OH277303 11.549 0.112 13.450 0.0347 -0.3325 0.4264 + 7304TIP3 H177304 11.637 0.132 13.480 -0.1794 0.3567 0.6181 + 7304TIP3 H277305 11.556 0.103 13.355 0.4664 -1.1518 0.5322 + 7305TIP3 OH277306 9.904 11.656 15.588 -0.4224 0.1250 0.4233 + 7305TIP3 H177307 9.912 11.675 15.495 -3.1531 -1.7982 -0.3227 + 7305TIP3 H277308 9.871 11.737 15.627 -2.5015 -0.0059 -0.9271 + 7306TIP3 OH277309 4.231 6.533 11.405 0.0861 0.1476 -0.0669 + 7306TIP3 H177310 4.215 6.556 11.496 1.7328 -2.7207 1.0961 + 7306TIP3 H277311 4.308 6.584 11.380 2.1477 -1.8759 1.6188 + 7307TIP3 OH277312 5.820 7.401 9.099 -0.2461 -0.5310 -0.2778 + 7307TIP3 H177313 5.726 7.388 9.109 -0.2210 0.0608 0.9526 + 7307TIP3 H277314 5.860 7.329 9.148 -0.0792 -0.0478 0.3127 + 7308TIP3 OH277315 10.407 3.306 15.692 0.0568 0.7047 -0.0979 + 7308TIP3 H177316 10.468 3.295 15.766 -0.6468 -0.0127 0.3959 + 7308TIP3 H277317 10.464 3.314 15.615 0.7747 -0.7336 0.2541 + 7309TIP3 OH277318 4.197 4.577 12.356 -0.1495 0.1868 0.1323 + 7309TIP3 H177319 4.277 4.597 12.405 -0.0230 1.4437 -0.5583 + 7309TIP3 H277320 4.138 4.649 12.375 -0.5810 0.0234 -0.5351 + 7310TIP3 OH277321 10.512 5.427 7.519 -0.1224 0.1531 -1.2918 + 7310TIP3 H177322 10.506 5.520 7.497 -1.6698 0.3907 -0.0520 + 7310TIP3 H277323 10.587 5.422 7.579 -0.9989 0.9082 -0.0876 + 7311TIP3 OH277324 0.686 6.949 14.176 0.5252 0.0737 0.5822 + 7311TIP3 H177325 0.666 6.999 14.097 -0.6320 0.9186 1.3660 + 7311TIP3 H277326 0.745 6.880 14.147 -0.1578 0.1473 -1.0702 + 7312TIP3 OH277327 1.108 9.920 11.657 -0.1372 0.5214 0.2805 + 7312TIP3 H177328 1.198 9.906 11.630 -0.3706 1.3033 -0.9544 + 7312TIP3 H277329 1.112 9.923 11.753 0.6044 -3.0153 0.4818 + 7313TIP3 OH277330 2.326 1.948 14.084 0.0978 0.0314 -0.3352 + 7313TIP3 H177331 2.251 1.979 14.134 1.0827 -0.3189 1.4405 + 7313TIP3 H277332 2.309 1.855 14.069 0.5794 -0.2671 0.8843 + 7314TIP3 OH277333 3.458 10.607 14.675 0.2682 0.2125 -0.1166 + 7314TIP3 H177334 3.402 10.530 14.687 0.0225 0.4549 0.2849 + 7314TIP3 H277335 3.486 10.631 14.763 0.7534 0.2843 -0.2861 + 7315TIP3 OH277336 9.993 3.440 12.150 -0.0533 0.1687 0.2464 + 7315TIP3 H177337 10.014 3.392 12.070 1.1224 1.4065 -0.2403 + 7315TIP3 H277338 9.934 3.510 12.121 -0.8004 -0.2476 0.7346 + 7316TIP3 OH277339 8.509 4.254 9.774 -0.3389 0.0608 0.2816 + 7316TIP3 H177340 8.494 4.213 9.688 -1.4152 0.4725 0.2689 + 7316TIP3 H277341 8.438 4.317 9.783 -0.7570 -0.5988 1.8744 + 7317TIP3 OH277342 8.222 10.120 11.891 -0.1679 -0.4704 -0.0715 + 7317TIP3 H177343 8.199 10.067 11.967 0.3011 -1.1073 -0.3636 + 7317TIP3 H277344 8.315 10.140 11.903 -0.3987 0.5063 0.1588 + 7318TIP3 OH277345 0.791 1.957 14.156 0.4916 -0.5201 0.2504 + 7318TIP3 H177346 0.813 2.001 14.238 0.7929 -1.4018 0.6635 + 7318TIP3 H277347 0.852 1.882 14.152 -1.7072 -2.4413 0.8862 + 7319TIP3 OH277348 9.197 4.612 14.037 -0.2204 -0.5089 -0.3244 + 7319TIP3 H177349 9.226 4.524 14.061 0.0453 -0.3316 0.0159 + 7319TIP3 H277350 9.262 4.642 13.972 0.7143 0.1057 0.8533 + 7320TIP3 OH277351 1.358 7.348 11.863 -0.2787 0.4695 -0.2048 + 7320TIP3 H177352 1.376 7.392 11.946 -2.8727 -1.5696 1.6302 + 7320TIP3 H277353 1.412 7.269 11.865 -0.4468 0.3481 -0.3929 + 7321TIP3 OH277354 1.278 2.596 9.197 0.2625 -0.0403 0.1320 + 7321TIP3 H177355 1.296 2.518 9.145 0.1327 1.2147 -1.9400 + 7321TIP3 H277356 1.183 2.607 9.191 0.0780 -0.5405 1.7111 + 7322TIP3 OH277357 7.558 4.956 12.839 0.1868 -0.3213 0.0692 + 7322TIP3 H177358 7.474 4.930 12.801 0.2374 -0.5053 0.0818 + 7322TIP3 H277359 7.551 4.931 12.932 -0.1036 0.5204 0.2853 + 7323TIP3 OH277360 3.556 8.860 13.681 0.0830 0.0534 0.1555 + 7323TIP3 H177361 3.614 8.864 13.757 1.9420 2.1303 -1.2159 + 7323TIP3 H277362 3.577 8.777 13.639 0.4234 -0.2473 0.9122 + 7324TIP3 OH277363 1.938 1.404 15.091 -0.1074 0.1228 -0.2198 + 7324TIP3 H177364 2.022 1.450 15.098 -0.5816 0.8562 1.0617 + 7324TIP3 H277365 1.902 1.432 15.007 0.1274 1.2589 0.0429 + 7325TIP3 OH277366 8.128 2.129 9.018 0.4396 0.0588 -0.8104 + 7325TIP3 H177367 8.199 2.087 9.067 1.3224 0.1912 -1.9263 + 7325TIP3 H277368 8.056 2.066 9.022 -0.3484 0.9582 2.4618 + 7326TIP3 OH277369 3.898 4.878 10.646 0.1173 0.4024 0.1201 + 7326TIP3 H177370 3.876 4.969 10.625 1.3483 0.5480 -0.6361 + 7326TIP3 H277371 3.896 4.834 10.561 -1.1575 -0.4459 0.5684 + 7327TIP3 OH277372 10.970 3.174 9.173 0.6336 -0.2000 -0.2458 + 7327TIP3 H177373 11.034 3.242 9.195 -1.9974 1.7785 2.0882 + 7327TIP3 H277374 11.004 3.095 9.214 1.3916 0.8881 1.3483 + 7328TIP3 OH277375 7.213 1.227 14.416 0.3718 -0.6726 0.7408 + 7328TIP3 H177376 7.220 1.154 14.478 2.5831 0.2414 1.6770 + 7328TIP3 H277377 7.256 1.196 14.336 2.7835 0.0185 1.6617 + 7329TIP3 OH277378 6.299 5.212 14.668 0.3642 -0.1407 0.6632 + 7329TIP3 H177379 6.379 5.170 14.636 0.9648 0.7955 0.8724 + 7329TIP3 H277380 6.240 5.212 14.593 1.5198 1.4430 -0.2967 + 7330TIP3 OH277381 5.965 0.482 13.222 0.3285 -0.4497 -0.4460 + 7330TIP3 H177382 5.960 0.538 13.144 -1.5147 -2.0982 -1.6292 + 7330TIP3 H277383 5.906 0.523 13.285 0.1873 -0.2269 -0.7210 + 7331TIP3 OH277384 11.245 6.097 9.321 0.1375 0.1254 -0.6271 + 7331TIP3 H177385 11.242 6.167 9.385 0.6576 -0.4775 0.0744 + 7331TIP3 H277386 11.317 6.120 9.263 0.3540 0.1372 -0.3541 + 7332TIP3 OH277387 11.651 0.980 8.074 -0.6247 -0.0800 0.5817 + 7332TIP3 H177388 11.602 1.013 7.998 -1.4904 0.4708 1.3606 + 7332TIP3 H277389 11.711 1.051 8.096 -0.8576 0.0372 0.8360 + 7333TIP3 OH277390 3.686 0.111 12.956 0.0552 0.0865 -0.1793 + 7333TIP3 H177391 3.752 0.071 12.899 -0.6552 -0.3376 -0.7219 + 7333TIP3 H277392 3.736 0.144 13.031 0.8457 -0.4705 -0.4466 + 7334TIP3 OH277393 2.272 8.540 7.875 -0.1675 -0.0709 -0.5326 + 7334TIP3 H177394 2.315 8.620 7.843 2.0055 -2.0546 -3.1743 + 7334TIP3 H277395 2.224 8.507 7.799 -1.7726 -0.8477 0.7682 + 7335TIP3 OH277396 9.254 8.994 13.730 -0.0519 0.4979 0.6663 + 7335TIP3 H177397 9.330 9.028 13.683 -0.6881 1.6394 0.4323 + 7335TIP3 H277398 9.192 8.969 13.662 -0.3917 0.7731 0.8706 + 7336TIP3 OH277399 8.446 0.399 12.352 -0.3753 0.6979 -0.1323 + 7336TIP3 H177400 8.352 0.396 12.334 -0.1091 -0.8625 -1.5227 + 7336TIP3 H277401 8.484 0.436 12.273 0.3315 -0.5853 -0.4156 + 7337TIP3 OH277402 1.502 4.645 10.907 0.1283 -0.2851 -0.3078 + 7337TIP3 H177403 1.563 4.615 10.840 1.6913 0.1434 0.8451 + 7337TIP3 H277404 1.547 4.720 10.948 -1.1455 0.0003 0.6439 + 7338TIP3 OH277405 5.171 11.317 10.653 0.3541 -0.2895 -0.3431 + 7338TIP3 H177406 5.168 11.391 10.714 0.4743 0.9693 -1.8045 + 7338TIP3 H277407 5.158 11.240 10.709 0.8902 0.7580 1.3238 + 7339TIP3 OH277408 10.540 6.079 10.910 -0.5377 -0.1132 0.0586 + 7339TIP3 H177409 10.628 6.099 10.941 0.0288 -0.3716 -1.3033 + 7339TIP3 H277410 10.510 6.159 10.868 -1.8788 0.7167 2.4035 + 7340TIP3 OH277411 10.454 2.882 10.223 0.0304 0.1698 -0.1895 + 7340TIP3 H177412 10.396 2.891 10.148 0.6077 -0.9923 -0.7958 + 7340TIP3 H277413 10.496 2.797 10.212 -1.7109 -1.2419 2.7346 + 7341TIP3 OH277414 11.606 8.441 13.849 0.4048 0.1344 -0.4666 + 7341TIP3 H177415 11.518 8.478 13.841 -0.7147 -2.2175 0.0341 + 7341TIP3 H277416 11.638 8.435 13.759 -0.0766 0.7088 -0.6833 + 7342TIP3 OH277417 8.636 11.342 10.955 -0.4792 -0.3273 -0.4605 + 7342TIP3 H177418 8.599 11.408 10.895 -0.1219 -0.6748 -1.0794 + 7342TIP3 H277419 8.630 11.382 11.041 0.3836 0.8200 -0.9058 + 7343TIP3 OH277420 11.589 7.896 11.026 -0.4024 0.2588 0.1316 + 7343TIP3 H177421 11.564 7.916 11.117 -1.0758 -0.0735 0.0294 + 7343TIP3 H277422 11.547 7.965 10.974 -1.6891 -0.6708 -0.1046 + 7344TIP3 OH277423 10.144 10.304 12.928 -0.2224 0.2403 0.1203 + 7344TIP3 H177424 10.132 10.300 12.833 -1.4089 1.9909 0.1473 + 7344TIP3 H277425 10.062 10.270 12.964 -0.8968 2.0773 0.4438 + 7345TIP3 OH277426 4.046 0.476 9.778 0.5852 0.6050 0.4857 + 7345TIP3 H177427 4.126 0.519 9.810 -0.0362 0.6999 2.0229 + 7345TIP3 H277428 4.010 0.536 9.713 1.8864 0.4395 -0.4152 + 7346TIP3 OH277429 10.447 10.031 13.300 -0.1462 -0.5294 -0.1188 + 7346TIP3 H177430 10.408 10.102 13.250 0.5522 -0.0825 -0.0429 + 7346TIP3 H277431 10.381 9.962 13.300 -0.9603 0.2361 0.0755 + 7347TIP3 OH277432 5.539 10.992 8.231 0.2063 -0.4755 0.0738 + 7347TIP3 H177433 5.476 10.936 8.185 0.2275 0.7013 -1.4759 + 7347TIP3 H277434 5.527 11.078 8.191 1.6193 0.1521 0.9528 + 7348TIP3 OH277435 3.325 7.733 7.467 -0.2686 0.1184 -0.6748 + 7348TIP3 H177436 3.234 7.703 7.469 -0.5268 0.8895 -0.6178 + 7348TIP3 H277437 3.365 7.693 7.544 -0.4858 -0.4291 -0.8391 + 7349TIP3 OH277438 6.240 9.719 12.354 1.3704 0.1409 0.1788 + 7349TIP3 H177439 6.207 9.767 12.430 0.3765 -1.1986 0.6147 + 7349TIP3 H277440 6.285 9.786 12.302 1.3854 1.2402 1.5329 + 7350TIP3 OH277441 8.003 0.205 13.472 0.0918 0.3764 0.4249 + 7350TIP3 H177442 7.944 0.129 13.472 0.5533 0.0123 0.5393 + 7350TIP3 H277443 7.958 0.269 13.527 -0.5119 0.3544 -0.0340 + 7351TIP3 OH277444 4.562 6.488 16.054 -0.3581 -0.0429 0.3679 + 7351TIP3 H177445 4.565 6.505 16.148 1.1122 -2.0899 0.7456 + 7351TIP3 H277446 4.638 6.534 16.019 -1.1246 1.0462 0.0853 + 7352TIP3 OH277447 10.144 7.395 11.020 -0.3571 -0.6055 -0.2204 + 7352TIP3 H177448 10.072 7.449 11.054 0.9481 2.5027 -1.9342 + 7352TIP3 H277449 10.200 7.379 11.096 -1.0796 -0.0160 0.4532 + 7353TIP3 OH277450 1.988 8.011 10.868 -0.7271 0.4770 -0.0194 + 7353TIP3 H177451 1.995 8.076 10.938 1.6845 0.9512 -0.6199 + 7353TIP3 H277452 1.977 8.063 10.789 0.9550 0.1828 -0.4751 + 7354TIP3 OH277453 2.634 7.672 12.122 -0.0394 0.3291 0.0487 + 7354TIP3 H177454 2.679 7.669 12.206 -0.3569 -2.6734 0.2266 + 7354TIP3 H277455 2.684 7.612 12.066 0.0266 2.0576 -1.8861 + 7355TIP3 OH277456 11.619 7.351 11.821 0.2074 -0.1456 -0.6332 + 7355TIP3 H177457 11.638 7.267 11.778 3.0082 0.3467 -0.5562 + 7355TIP3 H277458 11.644 7.417 11.757 -2.2190 0.7135 -0.7855 + 7356TIP3 OH277459 5.181 9.094 12.785 -0.5072 -0.2078 0.1031 + 7356TIP3 H177460 5.136 9.174 12.756 1.0470 0.7736 0.2841 + 7356TIP3 H277461 5.115 9.025 12.776 -2.1270 1.2011 0.6355 + 7357TIP3 OH277462 0.324 3.778 8.523 -0.2914 0.8133 -0.0366 + 7357TIP3 H177463 0.291 3.744 8.606 1.9602 0.7419 0.9230 + 7357TIP3 H277464 0.324 3.702 8.465 0.0383 0.3306 0.5669 + 7358TIP3 OH277465 3.260 2.495 11.976 -0.3407 0.1768 -0.0198 + 7358TIP3 H177466 3.183 2.548 11.994 0.1386 0.7894 0.2512 + 7358TIP3 H277467 3.316 2.507 12.052 0.6853 0.9327 -0.8670 + 7359TIP3 OH277468 5.887 0.953 14.408 0.1774 0.3181 0.2487 + 7359TIP3 H177469 5.822 0.947 14.479 0.4138 0.1622 0.4555 + 7359TIP3 H277470 5.836 0.976 14.331 0.0252 1.2986 0.6333 + 7360TIP3 OH277471 8.426 1.062 15.442 -0.5019 0.5657 0.1047 + 7360TIP3 H177472 8.361 1.016 15.494 -1.0896 1.2474 -0.0048 + 7360TIP3 H277473 8.458 0.997 15.380 -1.8770 0.4803 -0.5619 + 7361TIP3 OH277474 5.566 7.562 10.266 -0.2823 0.1741 0.6668 + 7361TIP3 H177475 5.616 7.600 10.195 -1.8049 3.6163 1.2597 + 7361TIP3 H277476 5.587 7.615 10.342 -1.8425 -0.7426 1.8016 + 7362TIP3 OH277477 3.199 6.877 9.148 -0.5518 -0.3791 0.0086 + 7362TIP3 H177478 3.245 6.961 9.154 1.3203 -1.1811 -2.0601 + 7362TIP3 H277479 3.114 6.899 9.109 0.1620 0.4978 -1.1083 + 7363TIP3 OH277480 8.641 3.735 12.831 0.3769 0.0134 -0.0307 + 7363TIP3 H177481 8.609 3.750 12.742 -0.6838 1.9892 0.6408 + 7363TIP3 H277482 8.727 3.778 12.833 1.0995 -1.3352 -0.4908 + 7364TIP3 OH277483 6.211 2.869 10.297 -0.3745 -0.1130 0.1557 + 7364TIP3 H177484 6.282 2.804 10.293 -1.3312 -1.1839 0.1405 + 7364TIP3 H277485 6.148 2.839 10.232 -2.0196 -0.6169 1.9106 + 7365TIP3 OH277486 10.647 2.837 8.254 -0.4475 -0.4463 0.0110 + 7365TIP3 H177487 10.683 2.821 8.342 -1.8202 -0.3604 0.6166 + 7365TIP3 H277488 10.649 2.932 8.244 0.8791 -0.5169 -0.5870 + 7366TIP3 OH277489 9.630 4.623 11.753 0.4026 0.2209 -0.0651 + 7366TIP3 H177490 9.637 4.627 11.658 0.6400 0.7189 -0.0305 + 7366TIP3 H277491 9.641 4.531 11.775 1.2530 0.2277 -0.4513 + 7367TIP3 OH277492 11.548 1.532 13.631 -0.3485 0.0751 -0.5331 + 7367TIP3 H177493 11.615 1.502 13.693 0.6040 0.5797 -1.2818 + 7367TIP3 H277494 11.487 1.459 13.624 0.1896 -0.4495 0.0832 + 7368TIP3 OH277495 2.339 2.753 15.026 -0.0451 0.0780 0.1147 + 7368TIP3 H177496 2.403 2.686 15.047 1.0153 0.8896 -0.4311 + 7368TIP3 H277497 2.271 2.744 15.093 0.7968 -0.5975 0.8884 + 7369TIP3 OH277498 4.424 3.395 13.563 -0.2066 -0.2951 0.0033 + 7369TIP3 H177499 4.334 3.367 13.545 -1.2496 2.6060 0.0887 + 7369TIP3 H277500 4.463 3.408 13.476 0.9552 -3.5358 -0.0901 + 7370TIP3 OH277501 0.540 9.101 14.784 0.5349 -0.0739 -0.5220 + 7370TIP3 H177502 0.601 9.119 14.855 1.6604 1.2706 -1.7690 + 7370TIP3 H277503 0.508 9.013 14.802 2.0328 -0.4089 0.7411 + 7371TIP3 OH277504 8.515 3.774 15.215 -0.1043 -0.2365 0.6135 + 7371TIP3 H177505 8.574 3.752 15.143 -0.1216 0.1512 0.4769 + 7371TIP3 H277506 8.572 3.776 15.292 0.0785 0.2087 0.4714 + 7372TIP3 OH277507 4.320 0.614 13.213 0.0943 0.5574 -0.2066 + 7372TIP3 H177508 4.318 0.566 13.130 -1.3834 0.0480 0.0937 + 7372TIP3 H277509 4.272 0.695 13.195 -0.7908 0.1561 0.3102 + 7373TIP3 OH277510 10.558 11.616 9.371 0.6776 0.0877 0.1244 + 7373TIP3 H177511 10.547 11.635 9.464 -3.6326 2.6566 -0.6474 + 7373TIP3 H277512 10.572 11.701 9.330 -0.1945 -0.6309 -1.7977 + 7374TIP3 OH277513 11.243 8.474 10.375 -0.2155 0.5098 0.4992 + 7374TIP3 H177514 11.171 8.487 10.314 -0.5348 1.6282 1.0925 + 7374TIP3 H277515 11.321 8.466 10.320 -0.7205 -0.2641 -0.1218 + 7375TIP3 OH277516 7.628 0.516 15.232 -0.2631 -0.3234 0.1688 + 7375TIP3 H177517 7.692 0.517 15.303 -1.3085 -0.0893 1.1404 + 7375TIP3 H277518 7.558 0.573 15.262 -0.4367 0.3292 -1.3551 + 7376TIP3 OH277519 5.099 6.193 13.908 -0.5210 -0.1251 -0.1922 + 7376TIP3 H177520 5.089 6.139 13.987 -0.7379 0.7814 0.4248 + 7376TIP3 H277521 5.013 6.234 13.897 0.0951 1.3593 0.3277 + 7377TIP3 OH277522 8.477 2.798 11.574 0.6140 0.3824 0.2090 + 7377TIP3 H177523 8.437 2.810 11.660 -0.5863 -0.0940 -0.2550 + 7377TIP3 H277524 8.561 2.756 11.592 -0.2836 -1.1235 1.0807 + 7378TIP3 OH277525 3.758 3.558 13.008 -0.0351 0.1654 0.2085 + 7378TIP3 H177526 3.670 3.560 13.047 0.3278 -0.7680 1.1210 + 7378TIP3 H277527 3.767 3.470 12.972 0.2497 0.5040 -0.5933 + 7379TIP3 OH277528 1.628 0.335 9.171 0.4356 0.3091 0.1520 + 7379TIP3 H177529 1.621 0.315 9.264 0.3714 -0.7121 -0.0618 + 7379TIP3 H277530 1.687 0.268 9.136 -1.3036 -0.7078 -0.9550 + 7380TIP3 OH277531 9.203 1.370 14.457 0.2010 -0.4921 0.1170 + 7380TIP3 H177532 9.143 1.440 14.431 0.4492 -0.6616 -0.9686 + 7380TIP3 H277533 9.188 1.301 14.392 0.0683 -1.3872 1.0839 + 7381TIP3 OH277534 1.780 4.543 11.882 1.0778 0.2902 0.1698 + 7381TIP3 H177535 1.803 4.553 11.790 -0.4095 0.6783 -0.1896 + 7381TIP3 H277536 1.687 4.518 11.881 1.6725 -2.4249 1.4504 + 7382TIP3 OH277537 11.336 7.917 11.613 -0.4548 -0.3252 -0.0816 + 7382TIP3 H177538 11.423 7.953 11.629 -0.8318 -0.4238 2.7152 + 7382TIP3 H277539 11.291 7.986 11.563 0.7757 0.3060 -0.3628 + 7383TIP3 OH277540 6.191 10.440 15.460 0.0981 -0.2994 0.0164 + 7383TIP3 H177541 6.252 10.511 15.483 -0.5283 -0.0706 1.0675 + 7383TIP3 H277542 6.220 10.410 15.374 -0.7243 2.4631 -1.3408 + 7384TIP3 OH277543 2.378 5.929 10.628 0.5585 -0.6597 -0.6193 + 7384TIP3 H177544 2.429 5.968 10.557 -1.1433 -1.8869 -2.6523 + 7384TIP3 H277545 2.428 5.852 10.655 2.0404 0.7256 0.7471 + 7385TIP3 OH277546 9.720 2.371 13.398 0.1385 -0.2484 0.1158 + 7385TIP3 H177547 9.630 2.401 13.389 0.1956 0.3041 1.2181 + 7385TIP3 H277548 9.729 2.303 13.331 -1.1933 -0.5513 0.2098 + 7386TIP3 OH277549 9.818 8.465 12.152 0.0447 0.0061 0.3955 + 7386TIP3 H177550 9.768 8.512 12.085 -1.1015 -0.8943 0.5887 + 7386TIP3 H277551 9.814 8.523 12.228 2.9792 1.9480 -0.7685 + 7387TIP3 OH277552 8.084 8.053 13.199 0.3182 -0.3744 -0.1542 + 7387TIP3 H177553 8.034 7.975 13.222 -0.1618 -0.1951 -0.5679 + 7387TIP3 H277554 8.055 8.120 13.261 0.9298 -0.5935 0.3772 + 7388TIP3 OH277555 3.362 3.397 14.204 0.3661 -0.2459 -0.6762 + 7388TIP3 H177556 3.331 3.460 14.269 -0.4011 -0.4315 -0.8601 + 7388TIP3 H277557 3.320 3.315 14.228 0.3770 -0.4043 -1.1863 + 7389TIP3 OH277558 7.623 10.738 12.651 -0.1846 -0.5339 0.2879 + 7389TIP3 H177559 7.660 10.771 12.733 0.4492 -1.8252 0.5516 + 7389TIP3 H277560 7.665 10.790 12.583 1.2550 -1.1653 0.6553 + 7390TIP3 OH277561 1.843 10.587 15.762 0.2015 0.2845 -0.2427 + 7390TIP3 H177562 1.834 10.549 15.849 -1.5055 0.6379 -0.2309 + 7390TIP3 H277563 1.858 10.680 15.778 0.3198 0.2825 -0.3349 + 7391TIP3 OH277564 3.014 6.141 11.199 0.0521 0.1010 0.3718 + 7391TIP3 H177565 3.063 6.061 11.183 -0.5512 -0.1580 -0.2033 + 7391TIP3 H277566 2.994 6.138 11.293 -0.7903 -0.9004 0.1743 + 7392TIP3 OH277567 3.944 1.871 10.733 -0.1877 -0.4165 0.4518 + 7392TIP3 H177568 4.026 1.831 10.704 0.2309 -0.3211 1.4801 + 7392TIP3 H277569 3.970 1.955 10.770 -0.9116 0.2281 -0.4617 + 7393TIP3 OH277570 6.542 9.364 14.175 0.4081 0.0721 0.2082 + 7393TIP3 H177571 6.464 9.311 14.195 0.9039 -0.7427 0.0383 + 7393TIP3 H277572 6.532 9.386 14.082 -0.9694 2.2998 0.8005 + 7394TIP3 OH277573 3.226 2.560 13.944 -0.0187 0.6532 0.9855 + 7394TIP3 H177574 3.145 2.543 13.897 0.8998 -0.8261 -0.1186 + 7394TIP3 H277575 3.243 2.653 13.930 0.8275 0.0851 -2.6898 + 7395TIP3 OH277576 11.143 5.195 10.686 -0.0644 0.0787 0.0565 + 7395TIP3 H177577 11.145 5.112 10.639 0.2262 -0.5991 1.2301 + 7395TIP3 H277578 11.059 5.195 10.733 -0.6094 1.0017 -0.8626 + 7396TIP3 OH277579 8.412 10.613 12.291 0.3136 -0.1023 0.4242 + 7396TIP3 H177580 8.389 10.692 12.339 0.2240 -0.2306 0.5913 + 7396TIP3 H277581 8.445 10.553 12.357 2.8592 0.6921 -0.0212 + 7397TIP3 OH277582 1.822 6.143 14.361 -0.1430 0.2198 0.0750 + 7397TIP3 H177583 1.793 6.081 14.427 1.1156 -0.8705 -0.3493 + 7397TIP3 H277584 1.742 6.187 14.332 -1.4761 -2.7456 -1.1892 + 7398TIP3 OH277585 2.546 6.324 15.232 -0.3999 -0.0884 -0.3876 + 7398TIP3 H177586 2.474 6.380 15.262 -0.2257 0.6871 -1.3849 + 7398TIP3 H277587 2.597 6.379 15.173 1.3988 -0.4116 0.7902 + 7399TIP3 OH277588 2.910 4.585 10.632 -0.4113 0.2362 0.2766 + 7399TIP3 H177589 2.952 4.547 10.709 -0.3957 0.1446 0.2223 + 7399TIP3 H277590 2.982 4.619 10.579 -0.4034 0.0452 0.1657 + 7400TIP3 OH277591 3.022 10.247 9.926 0.0091 0.0631 -0.3112 + 7400TIP3 H177592 3.080 10.226 9.999 -1.7052 -1.5019 0.7016 + 7400TIP3 H277593 2.989 10.162 9.896 0.1292 0.7174 -2.5017 + 7401TIP3 OH277594 7.257 11.362 10.750 -0.3946 -0.6073 0.2684 + 7401TIP3 H177595 7.196 11.312 10.695 2.0058 -2.3047 -1.0547 + 7401TIP3 H277596 7.327 11.300 10.769 1.1583 1.3647 1.3115 + 7402TIP3 OH277597 1.572 11.378 13.305 0.3311 0.4122 -0.4030 + 7402TIP3 H177598 1.590 11.386 13.212 2.3508 1.0479 0.0015 + 7402TIP3 H277599 1.653 11.405 13.348 -0.4331 -0.2000 1.5362 + 7403TIP3 OH277600 2.236 1.709 10.896 -0.0354 -0.6351 0.2717 + 7403TIP3 H177601 2.207 1.717 10.987 -0.0084 0.3847 0.2092 + 7403TIP3 H277602 2.163 1.747 10.845 0.4777 -0.0338 -0.0329 + 7404TIP3 OH277603 11.515 7.107 15.935 0.0006 0.1540 -1.1094 + 7404TIP3 H177604 11.517 7.032 15.876 0.8062 0.6262 -1.7007 + 7404TIP3 H277605 11.569 7.080 16.009 -1.7425 -0.7905 -0.1024 + 7405TIP3 OH277606 1.561 1.267 8.721 0.9885 -0.2692 -0.8218 + 7405TIP3 H177607 1.554 1.225 8.635 -0.0620 0.3586 -1.0606 + 7405TIP3 H277608 1.494 1.225 8.773 -0.4788 1.4318 -1.2259 + 7406TIP3 OH277609 11.514 5.468 8.265 0.4597 0.6448 0.4422 + 7406TIP3 H177610 11.452 5.429 8.204 1.0641 -3.2573 2.0507 + 7406TIP3 H277611 11.463 5.486 8.344 0.5811 1.4223 0.3550 + 7407TIP3 OH277612 9.208 6.441 12.741 -0.3509 0.5350 0.3288 + 7407TIP3 H177613 9.189 6.498 12.668 0.7816 -0.3135 -0.6850 + 7407TIP3 H277614 9.268 6.375 12.705 -0.2933 -0.3026 1.8490 + 7408TIP3 OH277615 10.202 8.305 11.445 -0.3761 -0.2272 -0.3406 + 7408TIP3 H177616 10.285 8.343 11.415 -0.6502 -0.0407 -0.8712 + 7408TIP3 H277617 10.216 8.211 11.443 -0.1655 -0.1955 -0.3941 + 7409TIP3 OH277618 5.079 6.948 8.209 -1.0541 -0.1040 -0.2634 + 7409TIP3 H177619 5.065 6.914 8.297 -1.5359 -0.5093 -0.4898 + 7409TIP3 H277620 5.052 7.040 8.213 3.7028 1.5276 1.3343 + 7410TIP3 OH277621 2.696 5.878 12.715 0.4046 -0.5360 -0.3629 + 7410TIP3 H177622 2.697 5.855 12.623 -0.1145 0.2615 -0.5765 + 7410TIP3 H277623 2.768 5.941 12.725 1.3554 -1.6599 0.0701 + 7411TIP3 OH277624 5.542 11.656 8.775 -0.4422 0.5982 -0.1838 + 7411TIP3 H177625 5.524 11.562 8.769 -1.2864 0.7848 -0.6786 + 7411TIP3 H277626 5.625 11.661 8.823 -0.5657 -0.3783 0.1559 + 7412TIP3 OH277627 5.331 3.219 8.277 -0.1153 -0.2525 -0.1770 + 7412TIP3 H177628 5.322 3.305 8.234 0.8270 -0.1478 -0.1948 + 7412TIP3 H277629 5.346 3.158 8.205 1.2384 -0.1122 -0.0296 + 7413TIP3 OH277630 9.097 4.114 11.165 -0.4822 0.4959 0.1204 + 7413TIP3 H177631 9.089 4.045 11.098 -3.9355 -0.3544 1.1889 + 7413TIP3 H277632 9.110 4.194 11.114 2.1947 -0.6668 -1.2292 + 7414TIP3 OH277633 9.347 4.196 10.253 0.1996 -0.3842 -0.1783 + 7414TIP3 H177634 9.287 4.135 10.210 -1.1608 0.9134 -0.2268 + 7414TIP3 H277635 9.298 4.228 10.329 1.8141 -1.1383 1.2485 + 7415TIP3 OH277636 11.513 2.155 9.822 -0.0762 -0.3607 0.2919 + 7415TIP3 H177637 11.542 2.068 9.794 0.0748 -0.2680 0.1504 + 7415TIP3 H277638 11.585 2.213 9.795 -0.2462 -0.1720 0.2413 + 7416TIP3 OH277639 10.951 4.676 11.399 0.2226 -0.2181 0.4795 + 7416TIP3 H177640 10.882 4.610 11.410 -0.5461 0.1056 -1.9130 + 7416TIP3 H277641 10.908 4.760 11.414 0.4954 -0.0976 0.6070 + 7417TIP3 OH277642 0.075 7.948 14.816 0.1118 0.4232 -0.2181 + 7417TIP3 H177643 0.126 7.867 14.810 -1.2528 -0.6814 1.9593 + 7417TIP3 H277644 -0.013 7.923 14.790 -0.4590 1.0603 1.0337 + 7418TIP3 OH277645 3.770 7.325 13.276 -0.0376 0.2285 -0.0734 + 7418TIP3 H177646 3.721 7.366 13.348 1.6262 0.3740 1.0261 + 7418TIP3 H277647 3.754 7.231 13.286 -0.8055 0.3302 -0.2844 + 7419TIP3 OH277648 5.107 5.321 9.818 -0.6716 0.3275 -0.2958 + 7419TIP3 H177649 5.112 5.226 9.814 -0.1576 0.3782 -2.3072 + 7419TIP3 H277650 5.197 5.348 9.839 -1.0610 0.3619 1.4042 + 7420TIP3 OH277651 9.368 0.128 15.102 -0.0043 0.4302 0.0587 + 7420TIP3 H177652 9.296 0.074 15.069 0.3503 -0.8595 1.3172 + 7420TIP3 H277653 9.335 0.166 15.183 0.3669 0.6982 0.0877 + 7421TIP3 OH277654 0.241 0.768 14.099 1.1993 -0.5790 1.1207 + 7421TIP3 H177655 0.194 0.735 14.022 0.7350 -0.4982 1.3723 + 7421TIP3 H277656 0.248 0.693 14.157 0.1515 -0.2467 1.6897 + 7422TIP3 OH277657 1.625 0.759 12.080 -0.3340 -0.5825 -0.4243 + 7422TIP3 H177658 1.699 0.773 12.021 -0.1482 0.0324 -0.0574 + 7422TIP3 H277659 1.644 0.677 12.125 0.1823 -0.3642 -0.2467 + 7423TIP3 OH277660 4.332 0.359 15.343 -0.0482 -0.1969 0.2967 + 7423TIP3 H177661 4.404 0.307 15.378 -0.5462 -0.1370 1.4553 + 7423TIP3 H277662 4.373 0.438 15.308 0.3580 0.4404 2.1052 + 7424TIP3 OH277663 11.196 2.124 8.192 0.0706 -0.4092 -0.4960 + 7424TIP3 H177664 11.191 2.209 8.235 -0.6408 0.0140 -1.3753 + 7424TIP3 H277665 11.113 2.115 8.145 0.8745 -0.7402 -1.9501 + 7425TIP3 OH277666 5.785 4.754 8.098 -0.5998 0.1735 -0.9082 + 7425TIP3 H177667 5.737 4.793 8.025 -1.6107 2.2540 0.7621 + 7425TIP3 H277668 5.727 4.685 8.131 -0.3936 -0.3791 -1.6884 + 7426TIP3 OH277669 0.071 3.759 10.357 -0.0816 -0.1391 0.2970 + 7426TIP3 H177670 0.134 3.770 10.286 0.2807 0.4210 0.7004 + 7426TIP3 H277671 0.067 3.844 10.400 0.1887 -0.6389 1.3473 + 7427TIP3 OH277672 10.847 5.213 14.712 0.1183 0.3028 -0.1535 + 7427TIP3 H177673 10.812 5.288 14.663 0.8693 0.9089 0.2003 + 7427TIP3 H277674 10.888 5.158 14.645 -1.7298 -0.5860 -0.6178 + 7428TIP3 OH277675 2.634 10.589 11.879 -1.0205 -0.8491 0.3690 + 7428TIP3 H177676 2.586 10.624 11.955 -0.7018 -1.2885 0.7842 + 7428TIP3 H277677 2.569 10.584 11.810 -0.7159 2.2141 -0.2761 + 7429TIP3 OH277678 8.835 10.406 14.224 -0.3936 -0.6082 -0.7011 + 7429TIP3 H177679 8.800 10.346 14.290 0.7794 0.0064 0.5317 + 7429TIP3 H277680 8.763 10.465 14.203 0.2368 1.9215 3.2532 + 7430TIP3 OH277681 3.066 0.251 13.681 0.2390 -0.2086 0.1755 + 7430TIP3 H177682 2.995 0.298 13.636 1.6555 0.2010 -1.7757 + 7430TIP3 H277683 3.093 0.184 13.619 1.1127 -0.8001 1.1689 + 7431TIP3 OH277684 10.637 7.731 15.196 0.6395 -0.2381 0.3742 + 7431TIP3 H177685 10.660 7.824 15.202 0.8689 -0.0608 -2.0689 + 7431TIP3 H277686 10.555 7.723 15.245 0.5572 1.2732 0.5289 + 7432TIP3 OH277687 1.519 9.022 7.258 -0.2741 0.5036 -0.4867 + 7432TIP3 H177688 1.606 8.989 7.239 -0.5695 -0.5380 -0.1001 + 7432TIP3 H277689 1.528 9.117 7.255 0.7942 0.4054 -0.7672 + 7433TIP3 OH277690 9.629 7.352 12.570 0.2563 0.2145 -0.4006 + 7433TIP3 H177691 9.634 7.360 12.474 -2.9543 -1.5376 -0.8604 + 7433TIP3 H277692 9.641 7.259 12.587 1.8467 0.6367 1.1059 + 7434TIP3 OH277693 5.496 3.874 9.625 -0.4880 0.3773 -0.0274 + 7434TIP3 H177694 5.433 3.935 9.586 -0.4595 -0.0871 -0.8185 + 7434TIP3 H277695 5.582 3.910 9.601 -0.4360 0.9646 0.9804 + 7435TIP3 OH277696 8.608 9.579 9.083 0.4281 0.1273 0.4302 + 7435TIP3 H177697 8.529 9.578 9.137 1.1152 -0.4296 1.4460 + 7435TIP3 H277698 8.680 9.571 9.145 1.2360 -0.6807 -0.5727 + 7436TIP3 OH277699 5.936 0.478 10.465 -0.5883 0.1550 -0.1869 + 7436TIP3 H177700 5.897 0.544 10.522 -0.6475 0.3304 -0.4326 + 7436TIP3 H277701 5.946 0.401 10.521 -0.1586 0.4938 0.2060 + 7437TIP3 OH277702 9.875 10.781 15.132 -0.3391 0.0591 -0.7348 + 7437TIP3 H177703 9.847 10.689 15.139 0.9251 -0.4335 -1.6253 + 7437TIP3 H277704 9.895 10.793 15.039 0.5543 0.9048 -0.4524 + 7438TIP3 OH277705 -0.014 5.632 12.058 -0.0862 -0.2022 -0.0657 + 7438TIP3 H177706 0.081 5.637 12.066 -0.2360 0.7213 1.6047 + 7438TIP3 H277707 -0.045 5.718 12.086 -1.5063 -1.1904 1.6003 + 7439TIP3 OH277708 10.495 4.829 10.822 -0.0091 0.0797 -0.0314 + 7439TIP3 H177709 10.543 4.907 10.794 2.1315 -0.9223 0.6044 + 7439TIP3 H277710 10.450 4.855 10.901 -0.0804 0.9212 -0.3397 + 7440TIP3 OH277711 6.791 10.533 14.479 -0.4012 -0.3856 0.1694 + 7440TIP3 H177712 6.840 10.531 14.397 -0.9632 -0.3803 -0.1788 + 7440TIP3 H277713 6.703 10.563 14.453 -0.8814 -1.3695 0.6114 + 7441TIP3 OH277714 5.701 3.046 13.621 -0.5306 0.5197 -0.6044 + 7441TIP3 H177715 5.615 3.037 13.663 -0.4666 1.1941 -0.3191 + 7441TIP3 H277716 5.734 3.130 13.653 1.1564 -0.6684 1.0002 + 7442TIP3 OH277717 0.739 5.068 14.201 -0.6641 -0.5577 0.3858 + 7442TIP3 H177718 0.688 5.063 14.120 1.6509 0.2233 -1.2571 + 7442TIP3 H277719 0.790 5.149 14.191 1.1089 -1.4587 1.7280 + 7443TIP3 OH277720 4.278 0.339 14.027 -0.3251 -0.4215 0.2604 + 7443TIP3 H177721 4.308 0.283 13.956 0.3427 -0.6071 0.6791 + 7443TIP3 H277722 4.320 0.303 14.106 0.7137 1.0767 0.4378 + 7444TIP3 OH277723 4.638 6.152 11.024 0.1403 -0.2958 0.2196 + 7444TIP3 H177724 4.654 6.073 11.076 1.2395 1.9401 3.6609 + 7444TIP3 H277725 4.723 6.172 10.986 -0.0450 -0.5452 -0.3299 + 7445TIP3 OH277726 3.742 9.293 15.435 0.0469 -0.3128 0.7020 + 7445TIP3 H177727 3.727 9.367 15.493 -0.8236 -2.3234 3.2526 + 7445TIP3 H277728 3.820 9.250 15.471 -0.0120 -1.1490 -0.1286 + 7446TIP3 OH277729 7.139 6.167 14.804 0.9222 -0.6869 0.3986 + 7446TIP3 H177730 7.100 6.080 14.816 1.3921 -0.9503 0.0745 + 7446TIP3 H277731 7.064 6.224 14.786 0.3912 -0.6205 2.5859 + 7447TIP3 OH277732 8.710 3.849 13.840 0.0422 -0.1107 -0.2774 + 7447TIP3 H177733 8.614 3.839 13.837 -0.2540 1.7813 0.7897 + 7447TIP3 H277734 8.740 3.775 13.892 -0.5661 -1.9302 -2.3931 + 7448TIP3 OH277735 10.720 0.314 9.024 0.1917 0.1700 0.1050 + 7448TIP3 H177736 10.815 0.300 9.031 0.2613 0.6277 0.1038 + 7448TIP3 H277737 10.694 0.260 8.949 0.4402 -0.0122 0.1481 + 7449TIP3 OH277738 6.154 0.394 8.608 -0.4426 0.0612 -0.1475 + 7449TIP3 H177739 6.097 0.403 8.531 -0.6148 -0.1171 -0.0442 + 7449TIP3 H277740 6.235 0.356 8.573 -0.4328 0.1966 -0.2763 + 7450TIP3 OH277741 9.145 1.465 10.956 0.0930 0.1667 -0.1977 + 7450TIP3 H177742 9.177 1.520 11.028 0.4426 0.5209 -0.6196 + 7450TIP3 H277743 9.197 1.492 10.880 0.0401 -0.5163 -0.4849 + 7451TIP3 OH277744 11.713 3.979 11.150 -0.1486 -0.4842 -0.1361 + 7451TIP3 H177745 11.732 4.059 11.200 1.6770 -0.6691 -0.4389 + 7451TIP3 H277746 11.643 3.936 11.198 -1.2005 1.3026 0.0193 + 7452TIP3 OH277747 1.649 0.681 11.403 -0.4058 -0.1295 0.2034 + 7452TIP3 H177748 1.579 0.658 11.343 -0.0572 -0.1400 -0.2022 + 7452TIP3 H277749 1.606 0.688 11.489 -0.6442 -1.6092 0.2260 + 7453TIP3 OH277750 2.980 4.976 11.384 -0.1043 -0.1552 0.2692 + 7453TIP3 H177751 2.976 4.904 11.321 -1.4708 0.2027 -0.0987 + 7453TIP3 H277752 3.046 5.035 11.349 -0.9864 0.1387 -0.9665 + 7454TIP3 OH277753 6.381 3.204 9.511 -0.0648 -0.5563 -0.1035 + 7454TIP3 H177754 6.368 3.128 9.568 -1.5141 0.2293 0.6550 + 7454TIP3 H277755 6.302 3.208 9.457 -0.2266 0.6796 0.1993 + 7455TIP3 OH277756 9.793 1.612 9.335 -0.1607 0.2015 -0.0425 + 7455TIP3 H177757 9.847 1.534 9.346 0.7905 1.0325 1.4272 + 7455TIP3 H277758 9.807 1.663 9.415 -0.2056 2.2267 -1.2541 + 7456TIP3 OH277759 3.293 3.575 15.023 -0.1746 0.1783 -0.1085 + 7456TIP3 H177760 3.285 3.486 14.991 -1.2855 0.4583 -0.6648 + 7456TIP3 H277761 3.227 3.582 15.092 0.8164 0.1847 0.8641 + 7457TIP3 OH277762 3.110 1.601 14.248 0.3030 -0.2463 -0.1605 + 7457TIP3 H177763 3.115 1.664 14.176 3.0593 -1.5444 -1.2806 + 7457TIP3 H277764 3.146 1.648 14.324 -0.4167 0.4057 -0.2120 + 7458TIP3 OH277765 9.155 2.698 8.470 0.0654 -0.1517 -0.1539 + 7458TIP3 H177766 9.096 2.768 8.499 -1.2436 -0.5780 -1.7014 + 7458TIP3 H277767 9.231 2.745 8.435 0.6350 0.4050 1.7001 + 7459TIP3 OH277768 3.380 8.707 12.309 0.3668 0.1458 0.3288 + 7459TIP3 H177769 3.451 8.764 12.338 -0.0759 1.3410 -0.8639 + 7459TIP3 H277770 3.304 8.765 12.304 -0.6261 -1.0280 1.2025 + 7460TIP3 OH277771 4.212 7.123 10.740 -0.0954 0.4005 0.6316 + 7460TIP3 H177772 4.227 7.049 10.798 1.5723 0.9161 0.9219 + 7460TIP3 H277773 4.136 7.168 10.777 -1.3956 -1.3518 0.2157 + 7461TIP3 OH277774 10.135 7.921 13.718 -0.4645 0.3661 0.0360 + 7461TIP3 H177775 10.143 7.827 13.697 0.7702 0.4355 0.0986 + 7461TIP3 H277776 10.121 7.923 13.813 0.9417 0.2575 0.2786 + 7462TIP3 OH277777 8.898 9.691 14.723 0.8991 -0.1202 0.6577 + 7462TIP3 H177778 8.886 9.784 14.744 1.4425 0.4299 -1.3152 + 7462TIP3 H277779 8.990 9.684 14.697 0.6355 -1.0250 -0.0784 + 7463TIP3 OH277780 11.304 4.826 13.946 -0.0744 0.5027 0.8232 + 7463TIP3 H177781 11.231 4.804 13.888 0.4588 2.6958 -0.8382 + 7463TIP3 H277782 11.262 4.851 14.029 -1.0533 -0.3107 0.5926 + 7464TIP3 OH277783 11.566 7.335 10.365 0.2721 -0.0775 -0.3059 + 7464TIP3 H177784 11.638 7.329 10.302 0.3067 -0.5123 -0.2311 + 7464TIP3 H277785 11.495 7.285 10.325 -0.5681 1.7262 -1.1428 + 7465TIP3 OH277786 2.301 2.267 13.910 0.3485 0.6399 0.4205 + 7465TIP3 H177787 2.228 2.301 13.858 -0.7116 -1.6114 0.2996 + 7465TIP3 H277788 2.265 2.254 13.997 0.6390 -0.2766 0.4200 + 7466TIP3 OH277789 9.937 0.454 14.629 0.1828 0.0008 -0.5454 + 7466TIP3 H177790 10.028 0.442 14.654 -0.2411 0.5595 1.4101 + 7466TIP3 H277791 9.894 0.490 14.707 -1.1471 2.4369 -2.2347 + 7467TIP3 OH277792 5.902 0.669 15.249 -0.0195 -0.3630 0.4187 + 7467TIP3 H177793 5.830 0.732 15.241 -0.4737 -0.8162 0.8899 + 7467TIP3 H277794 5.911 0.633 15.160 0.9507 1.1085 -0.1129 + 7468TIP3 OH277795 6.217 6.597 14.347 0.1621 -0.4281 -0.3792 + 7468TIP3 H177796 6.265 6.523 14.385 2.2397 1.0449 0.0091 + 7468TIP3 H277797 6.175 6.639 14.422 1.4853 0.5150 -0.1406 + 7469TIP3 OH277798 7.883 6.910 13.193 0.6924 0.3536 -0.0249 + 7469TIP3 H177799 7.858 6.998 13.167 1.1138 0.4183 -0.2094 + 7469TIP3 H277800 7.928 6.921 13.277 0.5678 0.2876 0.0532 + 7470TIP3 OH277801 8.751 11.559 15.336 -0.5893 -0.0396 -0.3432 + 7470TIP3 H177802 8.694 11.584 15.264 0.3698 1.0079 -0.7758 + 7470TIP3 H277803 8.746 11.632 15.397 0.8010 0.4045 -0.7214 + 7471TIP3 OH277804 7.062 8.677 15.762 0.0218 -0.4127 -0.1601 + 7471TIP3 H177805 7.014 8.759 15.750 2.2397 0.9809 -0.1538 + 7471TIP3 H277806 7.074 8.643 15.674 0.8741 0.3901 -0.3687 + 7472TIP3 OH277807 3.674 4.801 9.823 -0.0456 0.2907 -0.3591 + 7472TIP3 H177808 3.636 4.847 9.748 0.1738 -1.0932 -1.3704 + 7472TIP3 H277809 3.733 4.736 9.783 1.3134 0.5794 1.0710 + 7473TIP3 OH277810 6.532 3.341 7.806 -0.3634 0.1112 0.0034 + 7473TIP3 H177811 6.441 3.310 7.801 0.0152 -1.0535 0.0190 + 7473TIP3 H277812 6.583 3.261 7.818 0.6033 0.8193 0.7470 + 7474TIP3 OH277813 4.186 4.822 14.343 -0.2506 -0.2796 -0.0032 + 7474TIP3 H177814 4.111 4.833 14.402 -1.3908 -1.1645 -1.2198 + 7474TIP3 H277815 4.148 4.827 14.255 1.4154 1.0889 -0.7068 + 7475TIP3 OH277816 10.575 1.476 12.032 0.6188 -0.2539 -0.5587 + 7475TIP3 H177817 10.549 1.567 12.023 -0.7799 -0.5940 -0.1816 + 7475TIP3 H277818 10.531 1.446 12.112 2.7542 -0.6924 0.5547 + 7476TIP3 OH277819 1.969 10.104 9.915 0.4937 -1.0590 -0.1728 + 7476TIP3 H177820 1.874 10.112 9.918 0.1543 -4.1579 1.1994 + 7476TIP3 H277821 1.994 10.071 10.001 2.9519 0.4202 -0.2212 + 7477TIP3 OH277822 9.760 6.086 13.894 -0.4479 0.2618 0.2750 + 7477TIP3 H177823 9.724 6.051 13.976 -0.9602 0.5715 0.1871 + 7477TIP3 H277824 9.757 6.012 13.833 -0.3586 0.1170 0.4454 + 7478TIP3 OH277825 10.207 9.785 15.684 -0.3260 -0.1291 0.4673 + 7478TIP3 H177826 10.161 9.794 15.767 0.9261 -2.2673 1.4800 + 7478TIP3 H277827 10.197 9.693 15.660 0.7947 0.0459 -0.8629 + 7479TIP3 OH277828 11.654 2.093 10.726 -0.1525 -0.2347 -0.0993 + 7479TIP3 H177829 11.624 2.161 10.666 0.9994 0.2874 -0.1082 + 7479TIP3 H277830 11.618 2.119 10.811 0.9317 0.8663 0.0615 + 7480TIP3 OH277831 7.656 9.451 8.476 0.1535 -0.7702 0.4813 + 7480TIP3 H177832 7.662 9.516 8.406 3.2231 -1.3536 0.0551 + 7480TIP3 H277833 7.647 9.367 8.430 0.8819 -1.0441 0.8267 + 7481TIP3 OH277834 6.632 0.629 13.853 -0.3872 0.0529 0.2147 + 7481TIP3 H177835 6.582 0.704 13.884 -1.7128 -0.0562 -1.5211 + 7481TIP3 H277836 6.621 0.563 13.922 -1.4159 0.5402 0.5440 + 7482TIP3 OH277837 1.579 0.862 13.116 0.1361 -0.3482 0.4235 + 7482TIP3 H177838 1.591 0.876 13.022 -0.5776 -0.1748 0.3513 + 7482TIP3 H277839 1.631 0.931 13.158 1.3878 -1.1198 0.1887 + 7483TIP3 OH277840 8.616 6.532 13.841 -0.5274 0.2128 0.3843 + 7483TIP3 H177841 8.650 6.493 13.921 -0.7995 -1.2451 -0.1820 + 7483TIP3 H277842 8.678 6.602 13.820 0.9365 -0.9969 0.5351 + 7484TIP3 OH277843 10.978 10.330 7.569 -0.2673 -0.6873 0.2047 + 7484TIP3 H177844 11.069 10.340 7.540 -0.3572 0.2599 0.2282 + 7484TIP3 H277845 10.984 10.318 7.664 -0.2043 0.0937 0.3040 + 7485TIP3 OH277846 0.773 6.007 10.997 -0.2109 -0.1246 0.2549 + 7485TIP3 H177847 0.678 5.994 10.995 0.0949 -2.9158 0.4857 + 7485TIP3 H277848 0.803 5.955 11.072 1.5326 0.5735 0.0841 + 7486TIP3 OH277849 5.395 2.223 11.313 -0.1505 0.2205 -0.0859 + 7486TIP3 H177850 5.315 2.245 11.360 -0.0922 0.4334 -0.0862 + 7486TIP3 H277851 5.365 2.195 11.227 -0.2594 -0.1881 0.0796 + 7487TIP3 OH277852 7.177 11.249 11.080 -0.0752 -0.2669 0.0872 + 7487TIP3 H177853 7.238 11.323 11.083 -0.5221 0.1240 -0.2815 + 7487TIP3 H277854 7.090 11.290 11.081 -0.4125 -0.5353 -3.6737 + 7488TIP3 OH277855 11.199 1.304 10.714 0.5359 0.5174 -0.1118 + 7488TIP3 H177856 11.222 1.370 10.649 -0.7158 -0.1142 -1.2637 + 7488TIP3 H277857 11.110 1.325 10.739 -0.9073 -2.0647 -2.4195 + 7489TIP3 OH277858 0.795 5.053 7.693 -0.6967 0.1657 -0.0689 + 7489TIP3 H177859 0.790 4.986 7.761 1.4032 -0.0024 -0.0158 + 7489TIP3 H277860 0.781 5.005 7.611 0.6828 -0.3342 -0.0231 + 7490TIP3 OH277861 5.018 0.752 15.330 -0.2567 0.4614 -0.0876 + 7490TIP3 H177862 4.982 0.827 15.376 -0.8979 -0.0150 0.2029 + 7490TIP3 H277863 4.942 0.697 15.309 0.2671 -0.4798 0.3799 + 7491TIP3 OH277864 4.686 10.492 11.023 -0.3456 -0.2878 0.2630 + 7491TIP3 H177865 4.706 10.398 11.016 0.1406 -0.1653 -0.1016 + 7491TIP3 H277866 4.591 10.496 11.034 -0.1459 -0.9456 2.9545 + 7492TIP3 OH277867 2.488 0.318 9.188 -0.5512 0.3027 0.8999 + 7492TIP3 H177868 2.473 0.239 9.240 2.4877 -1.4082 -0.5340 + 7492TIP3 H277869 2.582 0.335 9.197 0.0324 0.3839 -3.1718 + 7493TIP3 OH277870 8.602 9.846 15.779 -0.0518 -0.4226 0.4070 + 7493TIP3 H177871 8.549 9.769 15.756 1.3008 -1.1128 -0.5318 + 7493TIP3 H277872 8.613 9.839 15.874 0.8349 -1.9561 0.2362 + 7494TIP3 OH277873 5.534 4.117 15.036 -0.3003 -0.2978 0.0751 + 7494TIP3 H177874 5.507 4.072 14.956 2.1127 1.4778 -1.9435 + 7494TIP3 H277875 5.600 4.059 15.075 -1.0671 -0.9086 0.4776 + 7495TIP3 OH277876 3.961 5.778 12.827 0.2701 0.5609 -0.8360 + 7495TIP3 H177877 3.963 5.729 12.745 0.2574 1.9239 -1.6821 + 7495TIP3 H277878 3.920 5.861 12.805 0.8819 1.2265 0.4028 + 7496TIP3 OH277879 8.864 9.068 8.819 -0.1129 -0.0222 -0.3579 + 7496TIP3 H177880 8.819 9.030 8.743 -0.8512 -0.5023 0.3087 + 7496TIP3 H277881 8.850 9.162 8.811 -2.2992 -0.2290 0.4651 + 7497TIP3 OH277882 6.205 7.872 10.941 0.0533 0.0781 -0.0765 + 7497TIP3 H177883 6.162 7.892 10.858 1.4485 -1.2386 -1.1813 + 7497TIP3 H277884 6.214 7.777 10.941 0.0572 0.0515 1.6044 + 7498TIP3 OH277885 8.415 11.613 13.560 0.4830 0.0650 -0.1546 + 7498TIP3 H177886 8.385 11.621 13.469 -1.1348 0.0141 0.3406 + 7498TIP3 H277887 8.341 11.644 13.612 0.5622 -1.9076 1.2249 + 7499TIP3 OH277888 6.695 8.940 10.644 0.3811 -0.1533 1.2145 + 7499TIP3 H177889 6.786 8.914 10.662 0.4773 -1.0401 -0.3567 + 7499TIP3 H277890 6.671 8.889 10.567 -2.0603 -1.2628 2.6071 + 7500TIP3 OH277891 1.668 11.114 7.850 0.1266 -0.1919 0.2898 + 7500TIP3 H177892 1.677 11.057 7.927 -0.0355 0.3321 0.6991 + 7500TIP3 H277893 1.581 11.152 7.858 0.9108 1.5671 1.0325 + 7501TIP3 OH277894 4.564 11.569 12.010 -0.2567 -0.2450 0.3328 + 7501TIP3 H177895 4.482 11.580 12.059 -0.5102 -1.2335 0.1584 + 7501TIP3 H277896 4.631 11.556 12.077 -0.3134 0.1311 0.4645 + 7502TIP3 OH277897 8.672 3.245 9.969 0.0582 -0.2476 -0.5869 + 7502TIP3 H177898 8.720 3.243 10.052 -0.6473 1.5040 -0.0986 + 7502TIP3 H277899 8.598 3.186 9.982 -0.4634 0.5821 0.3262 + 7503TIP3 OH277900 5.352 10.294 7.696 0.8207 -0.0593 0.0038 + 7503TIP3 H177901 5.439 10.296 7.657 0.5151 -0.0215 -0.6779 + 7503TIP3 H277902 5.298 10.346 7.637 0.6844 1.3208 1.2884 + 7504TIP3 OH277903 6.351 1.335 9.407 0.8758 0.1665 -0.2194 + 7504TIP3 H177904 6.267 1.321 9.362 0.5142 0.9006 0.2088 + 7504TIP3 H277905 6.359 1.430 9.414 1.0831 0.0781 0.9792 + 7505TIP3 OH277906 0.679 11.139 8.878 0.1385 -0.0974 0.1444 + 7505TIP3 H177907 0.758 11.194 8.878 -0.4084 0.8316 2.8389 + 7505TIP3 H277908 0.700 11.067 8.937 0.1763 -1.8874 -1.9225 + 7506TIP3 OH277909 7.647 10.335 11.778 -0.8398 -0.3191 -0.1572 + 7506TIP3 H177910 7.635 10.398 11.849 -0.0362 -0.6810 0.3237 + 7506TIP3 H277911 7.590 10.262 11.801 1.0672 -1.4353 1.3797 + 7507TIP3 OH277912 2.675 9.095 12.867 0.0404 -0.2210 0.4275 + 7507TIP3 H177913 2.644 9.147 12.792 0.5587 1.6421 1.4287 + 7507TIP3 H277914 2.749 9.145 12.901 1.7919 -2.6361 0.3477 + 7508TIP3 OH277915 10.865 5.804 12.635 0.4032 -0.4528 -0.5857 + 7508TIP3 H177916 10.794 5.813 12.571 0.1681 1.2277 -0.1233 + 7508TIP3 H277917 10.820 5.801 12.720 0.8055 -1.0469 -0.3882 + 7509TIP3 OH277918 3.923 0.912 11.418 0.5081 -0.1477 -0.1796 + 7509TIP3 H177919 3.925 0.982 11.483 -1.1077 -0.3998 0.1900 + 7509TIP3 H277920 3.830 0.900 11.398 0.8882 -0.7608 -1.8020 + 7510TIP3 OH277921 7.530 4.763 8.999 -0.0943 0.3191 -0.3560 + 7510TIP3 H177922 7.479 4.693 8.957 -0.4597 0.2448 0.2068 + 7510TIP3 H277923 7.604 4.776 8.940 0.9363 -1.7580 0.3639 + 7511TIP3 OH277924 6.543 9.324 9.655 0.1723 0.2720 -0.2134 + 7511TIP3 H177925 6.634 9.347 9.673 0.1961 -0.5393 0.7792 + 7511TIP3 H277926 6.547 9.268 9.577 0.5608 -0.0738 0.0535 + 7512TIP3 OH277927 3.603 7.335 12.542 -0.4409 0.1554 0.0132 + 7512TIP3 H177928 3.598 7.390 12.463 -1.5314 -0.9295 -0.7040 + 7512TIP3 H277929 3.550 7.381 12.606 -0.0785 0.7154 -0.0730 + 7513TIP3 OH277930 3.622 6.173 9.022 0.2509 -0.6634 -0.6223 + 7513TIP3 H177931 3.706 6.218 9.020 0.5043 -1.1441 -1.1137 + 7513TIP3 H277932 3.616 6.136 9.110 0.6302 -0.7735 -0.6407 + 7514TIP3 OH277933 4.253 7.127 14.748 -0.3739 0.5235 -0.7717 + 7514TIP3 H177934 4.301 7.187 14.690 -2.1325 3.1584 0.2809 + 7514TIP3 H277935 4.174 7.105 14.698 -0.3099 0.0639 -0.6685 + 7515TIP3 OH277936 7.098 7.886 14.373 -0.2016 -0.2553 0.5404 + 7515TIP3 H177937 7.108 7.881 14.278 0.3594 1.5573 0.4536 + 7515TIP3 H277938 7.117 7.798 14.404 -0.1448 -0.8246 -1.0043 + 7516TIP3 OH277939 4.147 8.074 11.775 0.0739 0.2301 0.1326 + 7516TIP3 H177940 4.054 8.055 11.768 -0.0770 0.6589 0.8655 + 7516TIP3 H277941 4.152 8.168 11.792 0.5426 -0.0442 1.6654 + 7517TIP3 OH277942 10.459 1.318 11.388 0.2258 0.4137 -0.3808 + 7517TIP3 H177943 10.478 1.277 11.473 0.0039 0.8634 -0.1089 + 7517TIP3 H277944 10.417 1.249 11.337 -2.9539 1.0920 1.0948 + 7518TIP3 OH277945 0.314 2.189 8.537 -0.5398 0.2335 -0.4285 + 7518TIP3 H177946 0.381 2.257 8.543 1.0773 -1.2391 -1.1052 + 7518TIP3 H277947 0.259 2.216 8.463 -0.7714 1.4814 0.1674 + 7519TIP3 OH277948 2.458 11.021 9.412 -0.6120 0.1375 -0.7883 + 7519TIP3 H177949 2.399 11.035 9.485 -0.0273 -0.9402 -0.0906 + 7519TIP3 H277950 2.496 11.107 9.395 -0.3110 0.2844 0.5697 + 7520TIP3 OH277951 5.069 2.103 10.853 -0.5255 0.4000 0.0047 + 7520TIP3 H177952 5.147 2.137 10.808 1.3757 0.2984 2.9635 + 7520TIP3 H277953 5.011 2.179 10.860 0.3692 1.1178 -0.1031 + 7521TIP3 OH277954 3.013 0.169 15.316 0.4672 0.8522 -0.3521 + 7521TIP3 H177955 2.952 0.095 15.316 0.5007 0.8202 -0.0318 + 7521TIP3 H277956 3.032 0.185 15.224 0.4814 0.4432 -0.4215 + 7522TIP3 OH277957 3.513 7.926 14.003 -0.0135 0.2930 0.2635 + 7522TIP3 H177958 3.448 7.859 14.025 0.2206 0.6406 2.1681 + 7522TIP3 H277959 3.463 8.008 14.001 -0.1689 0.1915 -1.3670 + 7523TIP3 OH277960 9.814 2.106 12.747 0.0024 0.5362 -0.3860 + 7523TIP3 H177961 9.864 2.174 12.703 1.0533 1.4797 2.1005 + 7523TIP3 H277962 9.831 2.026 12.696 2.0335 1.3235 -1.0174 + 7524TIP3 OH277963 9.303 0.737 13.532 0.3571 -0.1141 -0.2932 + 7524TIP3 H177964 9.329 0.753 13.442 -1.0931 -2.3190 -1.1891 + 7524TIP3 H277965 9.207 0.729 13.529 0.3901 -1.6876 1.1517 + 7525TIP3 OH277966 7.681 3.344 12.313 0.1386 0.4978 0.3565 + 7525TIP3 H177967 7.728 3.405 12.256 1.9834 -0.1945 1.0493 + 7525TIP3 H277968 7.588 3.362 12.297 0.6112 1.3363 -1.7299 + 7526TIP3 OH277969 11.188 2.458 11.912 -0.5718 -0.0630 0.3579 + 7526TIP3 H177970 11.283 2.465 11.899 -0.2048 -2.9643 0.8984 + 7526TIP3 H277971 11.172 2.512 11.990 0.2460 1.9605 -0.7691 + 7527TIP3 OH277972 10.447 8.760 9.733 -0.5290 0.6469 -0.5102 + 7527TIP3 H177973 10.365 8.734 9.691 0.0788 -1.7337 -0.3651 + 7527TIP3 H277974 10.505 8.783 9.660 -0.8195 0.7519 -0.7090 + 7528TIP3 OH277975 9.684 0.816 15.822 -0.0825 -0.0476 0.4909 + 7528TIP3 H177976 9.653 0.887 15.878 0.7245 0.4856 0.2768 + 7528TIP3 H277977 9.679 0.851 15.733 1.7575 0.3189 0.4984 + 7529TIP3 OH277978 8.588 10.893 12.009 0.6553 0.6089 -0.2249 + 7529TIP3 H177979 8.575 10.799 12.007 -0.7544 0.7702 -0.0630 + 7529TIP3 H277980 8.635 10.913 11.928 -1.9163 0.1114 -1.9672 + 7530TIP3 OH277981 7.301 0.945 9.214 -0.4239 0.1409 0.4864 + 7530TIP3 H177982 7.347 0.907 9.288 1.6884 -1.3217 -1.4493 + 7530TIP3 H277983 7.368 0.993 9.165 -1.7878 1.2486 -0.3999 + 7531TIP3 OH277984 5.869 11.008 18.368 0.0745 0.2773 -0.3753 + 7531TIP3 H177985 5.944 10.994 18.309 0.5950 0.4221 0.2419 + 7531TIP3 H277986 5.899 10.975 18.452 -0.9223 -0.6092 -0.3436 + 7532TIP3 OH277987 4.497 2.999 10.863 0.0101 -0.1289 0.3341 + 7532TIP3 H177988 4.591 2.985 10.850 0.7196 0.8968 3.5527 + 7532TIP3 H277989 4.465 2.916 10.899 -0.4624 -0.6299 -1.1776 + 7533TIP3 OH277990 0.542 0.699 9.261 0.6376 -0.4746 -0.0911 + 7533TIP3 H177991 0.453 0.729 9.282 0.0274 0.3125 -3.2245 + 7533TIP3 H277992 0.529 0.628 9.198 2.1264 1.3798 -2.6821 + 7534TIP3 OH277993 9.822 2.550 15.066 -0.2738 0.1309 0.1939 + 7534TIP3 H177994 9.761 2.500 15.121 0.2352 -1.4590 -0.6277 + 7534TIP3 H277995 9.765 2.605 15.012 -0.7987 1.6061 2.1174 + 7535TIP3 OH277996 0.680 5.254 8.566 0.3135 0.2825 -0.1903 + 7535TIP3 H177997 0.765 5.273 8.528 0.2417 -1.4162 -1.2554 + 7535TIP3 H277998 0.659 5.333 8.617 2.0743 1.1009 -0.6597 + 7536TIP3 OH277999 11.370 3.192 13.532 0.0677 -0.2068 0.1093 + 7536TIP3 H178000 11.288 3.241 13.537 0.4058 0.8133 -2.4899 + 7536TIP3 H278001 11.416 3.212 13.613 -1.7294 0.1850 1.0705 + 7537TIP3 OH278002 6.583 9.023 15.326 -0.5085 -0.9254 0.0745 + 7537TIP3 H178003 6.640 9.044 15.400 0.6281 -1.6941 -0.5680 + 7537TIP3 H278004 6.496 9.015 15.365 -0.0136 -0.8065 1.2438 + 7538TIP3 OH278005 0.703 7.964 13.794 0.4169 -0.3491 0.6339 + 7538TIP3 H178006 0.644 8.017 13.739 2.0037 0.9779 0.1325 + 7538TIP3 H278007 0.747 7.907 13.731 1.7577 0.7158 0.5544 + 7539TIP3 OH278008 9.322 3.837 13.026 -0.5541 0.5018 -0.4354 + 7539TIP3 H178009 9.417 3.829 13.018 -0.4568 1.0140 0.0999 + 7539TIP3 H278010 9.294 3.760 13.076 -0.4102 0.4030 -0.5081 + 7540TIP3 OH278011 0.407 6.019 13.113 -0.1472 0.0644 0.0502 + 7540TIP3 H178012 0.384 5.932 13.081 -0.0584 0.3179 -0.7163 + 7540TIP3 H278013 0.341 6.038 13.180 -1.0616 0.0136 -0.8204 + 7541TIP3 OH278014 9.386 1.894 9.902 0.9307 0.4659 0.3413 + 7541TIP3 H178015 9.358 1.948 9.976 0.1188 -0.7301 0.9402 + 7541TIP3 H278016 9.355 1.941 9.824 0.4847 0.9900 0.8302 + 7542TIP3 OH278017 10.783 9.329 12.633 0.3757 0.0924 -0.5117 + 7542TIP3 H178018 10.787 9.266 12.704 0.7204 -0.2870 -0.8625 + 7542TIP3 H278019 10.802 9.278 12.554 0.5789 0.6119 -0.8087 + 7543TIP3 OH278020 8.999 0.224 15.513 0.2281 0.3950 0.0019 + 7543TIP3 H178021 9.059 0.158 15.478 1.0550 1.3129 -0.3616 + 7543TIP3 H278022 9.005 0.213 15.608 2.0537 1.3470 0.0465 + 7544TIP3 OH278023 4.845 2.164 9.754 0.3061 0.4683 0.1321 + 7544TIP3 H178024 4.894 2.171 9.673 -0.4669 2.1913 -0.2303 + 7544TIP3 H278025 4.754 2.149 9.726 -0.4908 3.8145 0.4449 + 7545TIP3 OH278026 7.359 11.046 8.918 -0.2014 0.1666 0.0560 + 7545TIP3 H178027 7.296 11.118 8.916 0.3939 0.7153 0.6540 + 7545TIP3 H278028 7.334 10.993 8.994 1.0424 1.3141 1.3081 + 7546TIP3 OH278029 11.555 0.272 14.595 0.5792 -0.3257 0.8905 + 7546TIP3 H178030 11.542 0.178 14.607 -1.3767 -0.6363 -2.3874 + 7546TIP3 H278031 11.482 0.299 14.539 2.7725 2.5008 -0.8672 + 7547TIP3 OH278032 1.469 9.761 14.349 -0.4195 0.0828 0.2144 + 7547TIP3 H178033 1.539 9.749 14.413 2.3470 1.8972 -2.2272 + 7547TIP3 H278034 1.462 9.856 14.338 0.8399 -0.0786 -3.6016 + 7548TIP3 OH278035 3.603 7.463 12.788 0.3657 0.0955 -0.5099 + 7548TIP3 H178036 3.667 7.413 12.837 -0.2903 -0.8438 -0.5871 + 7548TIP3 H278037 3.566 7.524 12.852 -1.4415 -2.0026 0.6016 + 7549TIP3 OH278038 2.002 2.751 13.319 0.5906 0.2521 0.4362 + 7549TIP3 H178039 1.955 2.668 13.328 -1.4498 1.3399 0.2880 + 7549TIP3 H278040 2.095 2.726 13.322 0.0770 -2.2405 -1.3699 + 7550TIP3 OH278041 10.673 11.032 14.138 0.3740 -0.0457 -0.1935 + 7550TIP3 H178042 10.651 11.034 14.231 0.3550 -1.8608 -0.1138 + 7550TIP3 H278043 10.767 11.017 14.135 -0.0539 -3.6478 -0.3217 + 7551TIP3 OH278044 2.244 6.338 12.153 -1.0519 -0.3012 0.2187 + 7551TIP3 H178045 2.311 6.381 12.206 -0.8478 0.6317 -0.7554 + 7551TIP3 H278046 2.207 6.408 12.099 -2.5425 -0.8771 0.4390 + 7552TIP3 OH278047 0.692 1.498 12.911 -0.2920 0.1386 0.1605 + 7552TIP3 H178048 0.695 1.572 12.850 1.3259 1.2122 1.4337 + 7552TIP3 H278049 0.604 1.501 12.948 -1.1794 -0.3035 -1.7588 + 7553TIP3 OH278050 4.951 0.768 13.443 -0.4605 -0.2116 0.3454 + 7553TIP3 H178051 4.963 0.727 13.528 0.5541 -0.1241 0.2513 + 7553TIP3 H278052 4.919 0.697 13.386 0.5012 -0.6804 0.3807 + 7554TIP3 OH278053 4.807 8.295 8.514 -0.1416 -0.7772 0.3326 + 7554TIP3 H178054 4.746 8.320 8.445 0.2285 0.0330 0.2928 + 7554TIP3 H278055 4.885 8.348 8.498 0.1643 -1.0018 1.0333 + 7555TIP3 OH278056 11.323 0.267 14.427 -0.1458 -0.6013 0.8030 + 7555TIP3 H178057 11.288 0.180 14.447 -2.1974 0.3904 1.7500 + 7555TIP3 H278058 11.255 0.328 14.454 1.3538 1.3526 0.4305 + 7556TIP3 OH278059 2.238 10.871 8.106 -0.5333 0.3150 -0.6289 + 7556TIP3 H178060 2.209 10.851 8.195 -1.2052 0.6946 -0.7619 + 7556TIP3 H278061 2.265 10.786 8.070 -2.9890 -0.3550 -1.0564 + 7557TIP3 OH278062 5.917 1.561 9.734 -0.0964 -0.0359 -0.3241 + 7557TIP3 H178063 5.993 1.573 9.678 1.4212 1.0706 1.8484 + 7557TIP3 H278064 5.851 1.621 9.699 0.2585 -0.4765 -1.7980 + 7558TIP3 OH278065 5.569 7.828 11.494 0.2744 0.1339 -0.2519 + 7558TIP3 H178066 5.533 7.795 11.576 -0.9279 -0.2492 -0.9088 + 7558TIP3 H278067 5.663 7.829 11.508 0.0232 2.2983 1.9555 + 7559TIP3 OH278068 5.905 1.723 10.369 -0.1997 -0.1812 0.1505 + 7559TIP3 H178069 5.904 1.628 10.375 -2.4619 -0.3024 -1.1247 + 7559TIP3 H278070 5.998 1.745 10.358 0.2957 -2.2927 -0.3589 + 7560TIP3 OH278071 6.155 0.500 12.838 -0.5315 0.3404 -0.3587 + 7560TIP3 H178072 6.171 0.502 12.933 -0.4022 0.8044 -0.3909 + 7560TIP3 H278073 6.100 0.576 12.821 -0.5422 0.2660 -0.6606 + 7561TIP3 OH278074 5.600 0.870 8.542 0.0485 0.3941 0.5893 + 7561TIP3 H178075 5.586 0.786 8.497 0.3323 0.2988 0.6769 + 7561TIP3 H278076 5.521 0.920 8.525 0.8874 1.0979 -1.6497 + 7562TIP3 OH278077 0.981 10.720 8.112 -0.6456 0.2609 0.2223 + 7562TIP3 H178078 1.063 10.726 8.161 -1.6132 -1.2350 2.1713 + 7562TIP3 H278079 0.998 10.654 8.045 0.2539 1.2788 -0.5817 + 7563TIP3 OH278080 1.333 5.640 14.421 0.5394 0.3121 -0.6847 + 7563TIP3 H178081 1.349 5.600 14.507 -0.8600 -0.4239 -0.7348 + 7563TIP3 H278082 1.251 5.600 14.391 -0.1098 2.1004 -1.4345 + 7564TIP3 OH278083 9.643 7.431 14.309 -0.5712 -0.0917 -0.0871 + 7564TIP3 H178084 9.738 7.426 14.320 -0.5253 0.4237 -0.2169 + 7564TIP3 H278085 9.611 7.474 14.388 -0.7824 -0.9534 0.3035 + 7565TIP3 OH278086 10.945 8.057 13.543 0.2457 -0.0274 0.3577 + 7565TIP3 H178087 10.909 8.138 13.510 1.4986 1.0975 1.6212 + 7565TIP3 H278088 10.949 7.999 13.467 -0.6665 1.0880 -0.5572 + 7566TIP3 OH278089 9.859 6.636 13.089 0.5576 0.1970 0.1959 + 7566TIP3 H178090 9.930 6.596 13.039 1.1535 2.0100 -0.4997 + 7566TIP3 H278091 9.901 6.705 13.139 -0.3858 -0.2161 1.6163 + 7567TIP3 OH278092 7.988 5.425 10.640 -0.5578 -0.2301 -0.1544 + 7567TIP3 H178093 7.899 5.402 10.615 -0.5053 -1.5109 0.7408 + 7567TIP3 H278094 7.979 5.502 10.696 -1.5216 -2.3199 2.8435 + 7568TIP3 OH278095 4.441 9.201 12.672 0.3034 0.1798 -0.0087 + 7568TIP3 H178096 4.435 9.297 12.671 -2.4113 0.0890 0.1424 + 7568TIP3 H278097 4.434 9.179 12.765 0.6418 -0.1988 -0.0720 + 7569TIP3 OH278098 6.173 3.343 10.254 0.5125 0.7589 0.0809 + 7569TIP3 H178099 6.127 3.406 10.198 -0.1915 0.2807 0.1002 + 7569TIP3 H278100 6.104 3.286 10.287 1.2611 -0.8202 -0.9558 + 7570TIP3 OH278101 8.740 6.359 14.050 0.0811 0.4494 0.5846 + 7570TIP3 H178102 8.774 6.338 14.137 -1.4815 0.4231 1.2086 + 7570TIP3 H278103 8.687 6.284 14.026 -0.0036 0.7354 -0.1281 + 7571TIP3 OH278104 1.344 1.665 11.993 0.0386 0.1229 -0.5499 + 7571TIP3 H178105 1.348 1.629 12.082 2.1273 0.2946 -0.5098 + 7571TIP3 H278106 1.312 1.754 12.005 2.3345 0.9025 0.3728 + 7572TIP3 OH278107 10.373 3.147 9.253 0.1770 0.5750 0.1275 + 7572TIP3 H178108 10.370 3.071 9.311 -0.6187 0.2758 -0.2791 + 7572TIP3 H278109 10.466 3.163 9.238 0.3612 -1.1840 -0.8665 + 7573TIP3 OH278110 2.094 4.691 14.719 -0.3635 0.1359 -0.1934 + 7573TIP3 H178111 2.077 4.771 14.768 -1.8963 0.1921 -0.7690 + 7573TIP3 H278112 2.067 4.711 14.629 2.3292 0.0194 -1.1245 + 7574TIP3 OH278113 6.505 0.657 14.875 0.4879 0.1293 0.4332 + 7574TIP3 H178114 6.487 0.615 14.958 0.3231 0.2036 0.4357 + 7574TIP3 H278115 6.491 0.750 14.891 -0.5306 0.0522 0.0680 + 7575TIP3 OH278116 2.644 9.917 10.987 -0.4604 0.3034 0.6068 + 7575TIP3 H178117 2.596 9.978 11.042 1.8286 1.3536 1.5460 + 7575TIP3 H278118 2.733 9.919 11.020 0.8181 0.2043 -2.5015 + 7576TIP3 OH278119 8.925 11.199 16.233 0.0724 -0.1855 -0.0672 + 7576TIP3 H178120 8.839 11.209 16.191 0.2163 2.3150 0.0873 + 7576TIP3 H278121 8.987 11.236 16.170 1.1808 -2.4623 -0.4197 + 7577TIP3 OH278122 11.537 8.553 15.175 -0.1587 -0.4320 0.1122 + 7577TIP3 H178123 11.603 8.505 15.225 0.0309 -0.2390 0.0447 + 7577TIP3 H278124 11.584 8.626 15.136 -0.4709 -0.1206 0.3095 + 7578TIP3 OH278125 11.601 3.103 10.810 0.0684 -0.6840 -0.1326 + 7578TIP3 H178126 11.575 3.012 10.824 -0.8144 -0.4057 0.1225 + 7578TIP3 H278127 11.519 3.148 10.792 0.3290 0.2947 1.0018 + 7579TIP3 OH278128 4.452 10.755 13.041 -0.3167 -0.0011 0.2596 + 7579TIP3 H178129 4.468 10.832 12.987 -0.6623 -0.1742 -0.1041 + 7579TIP3 H278130 4.364 10.767 13.075 0.5515 0.9692 2.2786 + 7580TIP3 OH278131 2.741 2.231 9.802 -0.3319 0.1742 -0.2508 + 7580TIP3 H178132 2.759 2.320 9.771 1.5113 -0.0533 0.0404 + 7580TIP3 H278133 2.806 2.216 9.870 -1.0762 -1.1592 0.1989 + 7581TIP3 OH278134 5.972 11.549 18.045 -0.5678 -0.3883 0.2912 + 7581TIP3 H178135 6.025 11.566 17.968 -1.7980 1.0664 -0.2850 + 7581TIP3 H278136 5.977 11.454 18.058 2.8921 -0.2662 0.8543 + 7582TIP3 OH278137 7.543 0.296 11.873 0.3319 0.3225 -0.3725 + 7582TIP3 H178138 7.533 0.232 11.803 -0.8522 0.2453 -0.1615 + 7582TIP3 H278139 7.565 0.244 11.950 1.5393 0.3988 -0.6431 + 7583TIP3 OH278140 7.391 3.376 15.725 -0.4177 0.4213 -0.2403 + 7583TIP3 H178141 7.470 3.430 15.716 0.3302 -0.7104 -0.7062 + 7583TIP3 H278142 7.411 3.296 15.676 -0.3125 -1.5996 2.8611 + 7584TIP3 OH278143 1.228 4.601 8.083 0.3248 0.4860 0.1866 + 7584TIP3 H178144 1.280 4.680 8.097 1.1524 -0.2493 1.4549 + 7584TIP3 H278145 1.275 4.552 8.016 0.8980 0.1611 0.8152 + 7585TIP3 OH278146 10.093 8.553 9.453 0.2377 -0.1728 0.1062 + 7585TIP3 H178147 10.149 8.629 9.438 0.1450 -0.0439 0.4061 + 7585TIP3 H278148 10.110 8.528 9.544 -0.0222 -0.2699 0.1301 + 7586TIP3 OH278149 5.159 6.730 15.069 -0.0011 0.0298 -0.2983 + 7586TIP3 H178150 5.146 6.800 15.005 0.9194 -0.4141 -0.9988 + 7586TIP3 H278151 5.252 6.737 15.093 0.1721 -1.0770 -0.5619 + 7587TIP3 OH278152 0.117 5.429 11.826 -0.3259 -0.6955 0.0822 + 7587TIP3 H178153 0.052 5.373 11.785 -0.7019 0.0815 -0.4032 + 7587TIP3 H278154 0.131 5.500 11.763 -0.8290 0.4631 1.2167 + 7588TIP3 OH278155 5.680 2.203 16.833 -0.0002 0.5387 -0.5333 + 7588TIP3 H178156 5.748 2.208 16.900 2.1855 0.3739 -2.5933 + 7588TIP3 H278157 5.628 2.282 16.845 0.5151 0.6559 1.1257 + 7589TIP3 OH278158 7.406 6.350 6.759 0.3248 -0.4942 0.1960 + 7589TIP3 H178159 7.485 6.304 6.730 1.6833 1.1121 1.1471 + 7589TIP3 H278160 7.423 6.370 6.851 -0.9468 0.3979 0.2511 + 7590TIP3 OH278161 8.710 2.163 14.782 -0.0184 0.4327 -0.5041 + 7590TIP3 H178162 8.693 2.229 14.714 -1.8188 1.4636 0.8647 + 7590TIP3 H278163 8.762 2.096 14.737 -1.2320 0.9919 -2.9502 + 7591TIP3 OH278164 0.459 4.454 10.671 -0.2425 0.4097 0.0976 + 7591TIP3 H178165 0.415 4.401 10.737 -2.4513 -0.9295 -2.2827 + 7591TIP3 H278166 0.544 4.411 10.659 0.0995 0.5217 1.7849 + 7592TIP3 OH278167 7.823 1.135 12.688 0.0554 -0.4988 -0.5768 + 7592TIP3 H178168 7.795 1.205 12.628 -0.7881 -1.1128 -0.9260 + 7592TIP3 H278169 7.914 1.119 12.665 0.4601 0.9238 -0.0497 + 7593TIP3 OH278170 6.362 0.754 10.859 0.1181 0.2931 -0.4897 + 7593TIP3 H178171 6.439 0.732 10.911 -0.3294 0.7882 0.4004 + 7593TIP3 H278172 6.375 0.706 10.776 0.9940 -0.2456 -0.0611 + 7594TIP3 OH278173 0.549 11.248 9.647 -0.3216 0.1581 0.1531 + 7594TIP3 H178174 0.497 11.226 9.724 -2.0638 0.4807 -0.8799 + 7594TIP3 H278175 0.570 11.341 9.657 1.7086 -0.3655 1.4579 + 7595TIP3 OH278176 8.662 4.120 8.058 -0.1023 -0.0889 -0.7222 + 7595TIP3 H178177 8.591 4.184 8.049 -0.8780 -0.9509 -0.9432 + 7595TIP3 H278178 8.643 4.054 7.992 0.5173 -0.7009 -0.3013 + 7596TIP3 OH278179 7.857 5.464 13.198 0.3287 -0.1104 0.6184 + 7596TIP3 H178180 7.782 5.523 13.201 -0.5658 -1.1759 -0.3112 + 7596TIP3 H278181 7.897 5.479 13.112 0.2527 -0.6751 0.4849 + 7597TIP3 OH278182 0.182 9.838 14.502 -0.5151 -0.4865 -0.4115 + 7597TIP3 H178183 0.249 9.787 14.457 0.5439 0.1650 0.3968 + 7597TIP3 H278184 0.214 9.928 14.501 -0.8618 -0.3278 0.9030 + 7598TIP3 OH278185 4.231 7.049 14.156 0.5288 -0.2987 0.3725 + 7598TIP3 H178186 4.325 7.066 14.149 0.0736 2.7079 0.2524 + 7598TIP3 H278187 4.192 7.106 14.090 -1.4191 -1.5092 0.3942 + 7599TIP3 OH278188 10.220 6.697 10.743 0.0391 -0.2994 -0.2080 + 7599TIP3 H178189 10.182 6.775 10.782 -0.9886 -0.7651 -0.2269 + 7599TIP3 H278190 10.301 6.682 10.791 1.5409 2.1157 -1.7592 + 7600TIP3 OH278191 7.956 6.320 9.125 0.3150 -0.1985 -0.5011 + 7600TIP3 H178192 8.034 6.346 9.076 -0.1013 0.2365 -0.9469 + 7600TIP3 H278193 7.986 6.308 9.215 0.7258 0.7916 -0.5023 + 7601TIP3 OH278194 11.515 0.853 8.487 -0.4119 0.4248 0.2192 + 7601TIP3 H178195 11.424 0.856 8.459 -0.3163 0.5960 -0.0695 + 7601TIP3 H278196 11.551 0.775 8.445 -0.7590 -0.3693 1.3435 + 7602TIP3 OH278197 7.889 10.124 8.030 -0.4638 -0.2638 0.2582 + 7602TIP3 H178198 7.914 10.108 7.939 1.9660 2.4524 0.2920 + 7602TIP3 H278199 7.799 10.092 8.036 -0.5765 -0.9222 -2.9664 + 7603TIP3 OH278200 2.306 11.620 10.762 -1.2892 0.0451 -0.3206 + 7603TIP3 H178201 2.368 11.553 10.735 -0.2369 0.4856 0.9456 + 7603TIP3 H278202 2.236 11.571 10.807 -1.5757 -0.3804 -1.1905 + 7604TIP3 OH278203 6.795 5.368 10.393 -0.4051 -0.1336 -0.2921 + 7604TIP3 H178204 6.725 5.303 10.400 -0.4122 -0.1673 -0.6181 + 7604TIP3 H278205 6.763 5.430 10.327 0.9568 -1.5864 -2.4592 + 7605TIP3 OH278206 0.429 0.375 14.364 -0.4432 0.2715 0.0429 + 7605TIP3 H178207 0.388 0.294 14.337 -2.0000 0.7418 0.8742 + 7605TIP3 H278208 0.464 0.356 14.452 -0.1508 0.2983 -0.0644 + 7606TIP3 OH278209 1.025 1.493 9.549 0.2409 -0.1658 0.0294 + 7606TIP3 H178210 1.044 1.537 9.466 1.0251 -0.3730 0.0865 + 7606TIP3 H278211 0.932 1.472 9.545 -0.1390 1.4293 -0.0249 + 7607TIP3 OH278212 11.389 1.970 14.427 0.3832 0.4108 -0.2341 + 7607TIP3 H178213 11.353 2.057 14.445 -1.3411 -0.6574 2.0824 + 7607TIP3 H278214 11.458 1.959 14.493 0.4209 -0.0559 -0.3487 + 7608TIP3 OH278215 0.752 10.674 8.294 0.0088 0.0618 -0.3922 + 7608TIP3 H178216 0.814 10.665 8.222 0.4602 0.5935 -0.0736 + 7608TIP3 H278217 0.800 10.721 8.362 -0.5496 -0.0555 0.0939 + 7609TIP3 OH278218 7.564 0.187 8.860 -0.1774 0.8790 -0.2813 + 7609TIP3 H178219 7.538 0.237 8.783 -2.6160 1.3068 0.7187 + 7609TIP3 H278220 7.587 0.254 8.925 -0.2461 0.6053 0.0265 + 7610TIP3 OH278221 7.632 10.165 8.572 -0.6130 0.5873 0.1347 + 7610TIP3 H178222 7.664 10.141 8.485 0.1735 0.1538 0.5404 + 7610TIP3 H278223 7.694 10.231 8.603 -1.8758 2.0582 -0.3343 + 7611TIP3 OH278224 4.999 9.108 14.988 0.8426 -0.2278 0.4496 + 7611TIP3 H178225 4.962 9.197 14.982 -1.6730 -1.0791 1.7009 + 7611TIP3 H278226 4.975 9.067 14.905 -1.1623 -0.7529 1.2246 + 7612TIP3 OH278227 9.415 8.424 15.634 0.0407 0.4102 -0.0043 + 7612TIP3 H178228 9.332 8.466 15.608 0.1436 0.2163 -0.6406 + 7612TIP3 H278229 9.452 8.391 15.553 -0.4538 -1.7017 0.5732 + 7613TIP3 OH278230 5.613 1.383 11.942 -0.3802 0.8739 0.4332 + 7613TIP3 H178231 5.628 1.471 11.909 0.8276 0.6554 0.3625 + 7613TIP3 H278232 5.698 1.340 11.936 -0.8963 -0.2224 0.6978 + 7614TIP3 OH278233 6.995 9.702 9.238 -0.1312 -0.2944 0.4743 + 7614TIP3 H178234 7.045 9.663 9.309 -0.5020 0.1322 0.9709 + 7614TIP3 H278235 6.974 9.628 9.181 -1.6512 -1.0187 1.8946 + 7615TIP3 OH278236 10.568 10.488 11.670 0.2589 0.2014 -0.4435 + 7615TIP3 H178237 10.537 10.575 11.697 -2.1986 -1.0325 1.0951 + 7615TIP3 H278238 10.520 10.469 11.589 0.5342 0.1516 -0.5943 + 7616TIP3 OH278239 10.990 7.913 13.307 0.9039 0.7026 -0.4131 + 7616TIP3 H178240 10.995 7.817 13.309 -1.6304 0.4704 -2.0132 + 7616TIP3 H278241 11.027 7.937 13.222 -0.9524 0.8791 -1.2088 + 7617TIP3 OH278242 11.635 7.836 13.983 -0.2932 0.1868 0.0154 + 7617TIP3 H178243 11.551 7.847 14.028 -0.2321 0.4509 0.0659 + 7617TIP3 H278244 11.701 7.851 14.051 -0.1840 -2.5939 0.6190 + 7618TIP3 OH278245 10.299 1.079 9.593 -0.0124 0.1729 -0.5066 + 7618TIP3 H178246 10.374 1.019 9.594 -0.0671 0.1084 -0.1761 + 7618TIP3 H278247 10.338 1.166 9.599 0.1460 0.2593 -2.4249 + 7619TIP3 OH278248 9.624 1.637 14.294 -0.0095 0.0610 0.0442 + 7619TIP3 H178249 9.590 1.556 14.334 0.8838 -0.9046 -1.0736 + 7619TIP3 H278250 9.546 1.686 14.270 -0.5743 -0.1663 1.2938 + 7620TIP3 OH278251 8.802 8.775 10.365 0.2066 -0.4753 0.4259 + 7620TIP3 H178252 8.854 8.706 10.325 0.8014 0.1949 0.0037 + 7620TIP3 H278253 8.787 8.745 10.454 2.5421 -0.0877 1.0341 + 7621TIP3 OH278254 5.900 3.793 7.088 0.5366 -0.0662 -0.0415 + 7621TIP3 H178255 5.872 3.880 7.113 -0.0169 0.0730 -1.0847 + 7621TIP3 H278256 5.996 3.797 7.089 0.5179 0.2826 0.7923 + 7622TIP3 OH278257 11.651 1.060 14.441 -0.2317 0.3246 0.6435 + 7622TIP3 H178258 11.589 1.021 14.380 0.1907 0.6332 0.0093 + 7622TIP3 H278259 11.727 1.082 14.388 0.6256 -0.4797 1.4833 + 7623TIP3 OH278260 2.043 3.332 10.484 0.2529 -0.0461 0.3116 + 7623TIP3 H178261 2.121 3.344 10.431 0.2675 -1.3307 0.0237 + 7623TIP3 H278262 1.972 3.367 10.430 0.4018 -0.4415 -0.1459 + 7624TIP3 OH278263 0.565 8.429 15.451 0.6888 -0.1331 0.0061 + 7624TIP3 H178264 0.625 8.444 15.524 0.2095 0.5093 0.2771 + 7624TIP3 H278265 0.478 8.430 15.490 0.4048 0.5279 -0.6108 + 7625TIP3 OH278266 3.724 10.200 14.137 -0.5192 0.3801 -0.3501 + 7625TIP3 H178267 3.816 10.213 14.115 0.2124 -1.3935 1.3175 + 7625TIP3 H278268 3.684 10.166 14.057 0.7235 -0.5527 -0.6130 + 7626TIP3 OH278269 10.792 10.604 14.527 -0.0302 0.3508 0.1662 + 7626TIP3 H178270 10.804 10.542 14.600 1.8255 -0.2706 -0.5933 + 7626TIP3 H278271 10.834 10.561 14.453 1.7939 2.7059 -0.2699 + 7627TIP3 OH278272 11.322 5.411 10.845 -0.5583 -0.3397 0.3754 + 7627TIP3 H178273 11.285 5.351 10.781 1.1426 -0.3518 -0.6431 + 7627TIP3 H278274 11.299 5.372 10.930 -2.0595 -0.7959 -0.1990 + 7628TIP3 OH278275 1.375 6.973 14.415 0.2532 -0.3966 0.5574 + 7628TIP3 H178276 1.443 6.909 14.432 0.6514 -0.3470 -0.7554 + 7628TIP3 H278277 1.420 7.045 14.370 -0.6119 -0.2785 -0.1533 + 7629TIP3 OH278278 10.636 5.594 9.269 0.2385 -0.0772 -0.2149 + 7629TIP3 H178279 10.697 5.590 9.342 1.3071 1.4841 -0.9636 + 7629TIP3 H278280 10.690 5.616 9.193 -1.0551 -0.0638 -1.1792 + 7630TIP3 OH278281 10.779 4.553 15.673 0.2956 -0.7528 -0.4080 + 7630TIP3 H178282 10.861 4.536 15.626 0.5904 -0.4458 -0.0159 + 7630TIP3 H278283 10.807 4.573 15.762 0.1239 2.9535 -1.0408 + 7631TIP3 OH278284 2.468 3.293 13.379 -0.1221 0.2672 -0.0522 + 7631TIP3 H178285 2.409 3.336 13.317 0.2352 0.8595 0.0073 + 7631TIP3 H278286 2.507 3.365 13.429 0.6601 -0.1109 -0.1002 + 7632TIP3 OH278287 8.194 4.659 9.796 -0.2995 -0.3710 0.3131 + 7632TIP3 H178288 8.275 4.700 9.827 -1.5926 1.3818 1.6046 + 7632TIP3 H278289 8.125 4.702 9.847 -2.0393 -1.9155 -0.6346 + 7633TIP3 OH278290 3.273 9.860 11.901 0.1204 -0.0270 0.1666 + 7633TIP3 H178291 3.177 9.867 11.901 0.0263 -1.1131 0.1347 + 7633TIP3 H278292 3.303 9.943 11.864 -0.9122 -0.6773 -2.3834 + 7634TIP3 OH278293 0.435 7.620 8.617 -0.1814 0.1437 0.1650 + 7634TIP3 H178294 0.526 7.625 8.588 0.1117 -0.3048 0.9885 + 7634TIP3 H278295 0.398 7.546 8.569 0.5424 -1.1491 1.5508 + 7635TIP3 OH278296 0.560 2.981 13.489 -0.7214 0.2760 -0.0794 + 7635TIP3 H178297 0.474 2.947 13.465 -1.2173 2.0914 -1.0428 + 7635TIP3 H278298 0.615 2.961 13.412 -0.8046 0.9118 -0.3043 + 7636TIP3 OH278299 6.357 10.845 15.235 -0.4358 -0.1641 0.6381 + 7636TIP3 H178300 6.406 10.765 15.255 -0.3280 0.1700 1.7807 + 7636TIP3 H278301 6.418 10.916 15.254 -0.3325 0.2096 -0.9255 + 7637TIP3 OH278302 5.935 8.293 13.801 0.6289 -0.3690 0.0297 + 7637TIP3 H178303 5.938 8.329 13.712 1.6626 -1.2047 -0.2930 + 7637TIP3 H278304 5.890 8.209 13.792 -0.9670 0.3844 0.6332 + 7638TIP3 OH278305 9.130 5.212 14.747 0.2549 0.2103 0.6068 + 7638TIP3 H178306 9.109 5.280 14.811 -0.3751 0.6252 -0.0246 + 7638TIP3 H278307 9.080 5.236 14.668 0.2969 -0.7853 0.2524 + 7639TIP3 OH278308 8.488 5.243 13.213 0.2124 0.1341 0.5959 + 7639TIP3 H178309 8.459 5.201 13.294 -2.0212 0.1625 -0.1002 + 7639TIP3 H278310 8.489 5.337 13.234 0.9620 0.0538 0.9456 + 7640TIP3 OH278311 9.235 3.572 8.190 -0.2394 0.1564 0.2616 + 7640TIP3 H178312 9.186 3.582 8.271 0.8883 0.7157 0.9148 + 7640TIP3 H278313 9.192 3.631 8.128 -0.7955 0.1218 0.6139 + 7641TIP3 OH278314 7.745 5.667 11.494 -0.2320 -0.5635 -0.4232 + 7641TIP3 H178315 7.670 5.634 11.445 -0.4908 -0.6152 0.0036 + 7641TIP3 H278316 7.711 5.744 11.541 0.0262 -0.4808 -0.3677 + 7642TIP3 OH278317 9.755 10.223 9.540 0.6767 0.0485 -0.5648 + 7642TIP3 H178318 9.813 10.175 9.481 0.2327 -0.6150 -0.4695 + 7642TIP3 H278319 9.805 10.229 9.622 0.9158 0.1367 -0.7183 + 7643TIP3 OH278320 1.132 9.819 8.175 0.3818 0.9227 0.3641 + 7643TIP3 H178321 1.100 9.847 8.261 -0.1950 -0.3059 0.5682 + 7643TIP3 H278322 1.188 9.744 8.193 -1.1793 -0.5036 -0.4330 + 7644TIP3 OH278323 3.076 6.384 14.404 -0.1992 0.2375 -0.3469 + 7644TIP3 H178324 3.042 6.307 14.449 0.2651 0.0665 -0.2861 + 7644TIP3 H278325 3.171 6.370 14.401 0.2565 2.0474 2.1034 + 7645TIP3 OH278326 1.609 3.472 8.347 -0.6091 -0.0026 -0.1760 + 7645TIP3 H178327 1.525 3.494 8.307 -0.6907 -0.4307 -0.2379 + 7645TIP3 H278328 1.620 3.538 8.416 -0.0979 1.2269 -1.3791 + 7646TIP3 OH278329 6.159 3.709 11.706 -0.0769 0.2911 0.4413 + 7646TIP3 H178330 6.091 3.642 11.707 -0.8919 1.1019 0.5897 + 7646TIP3 H278331 6.147 3.754 11.622 0.1868 0.5246 0.5262 + 7647TIP3 OH278332 9.395 5.486 11.327 0.4039 0.0920 0.3538 + 7647TIP3 H178333 9.415 5.472 11.419 -0.0463 0.0806 0.4554 + 7647TIP3 H278334 9.330 5.556 11.327 -0.3020 -0.5485 0.1140 + 7648TIP3 OH278335 7.703 3.944 12.849 0.3005 0.3704 0.3103 + 7648TIP3 H178336 7.793 3.969 12.829 0.0797 0.4068 -0.6662 + 7648TIP3 H278337 7.649 4.005 12.799 -0.2592 -0.0755 0.3629 + 7649TIP3 OH278338 1.221 10.682 14.420 -0.4384 0.3581 -0.0112 + 7649TIP3 H178339 1.182 10.744 14.358 0.5226 1.0851 0.0923 + 7649TIP3 H278340 1.315 10.691 14.407 -0.2516 -0.2102 0.8704 + 7650TIP3 OH278341 5.801 4.206 11.558 -0.4953 0.0236 0.4043 + 7650TIP3 H178342 5.805 4.293 11.598 -0.4422 -0.1081 0.6800 + 7650TIP3 H278343 5.711 4.199 11.526 -0.4044 0.3173 0.0774 + 7651TIP3 OH278344 5.501 4.407 14.735 -0.3922 0.0773 0.1181 + 7651TIP3 H178345 5.460 4.422 14.820 0.4734 -0.0704 0.5771 + 7651TIP3 H278346 5.517 4.313 14.732 0.8100 0.2577 0.3869 + 7652TIP3 OH278347 1.738 8.208 13.159 -0.1500 -0.1423 0.5274 + 7652TIP3 H178348 1.723 8.298 13.129 1.6031 -0.0062 -0.0734 + 7652TIP3 H278349 1.751 8.158 13.079 0.9356 -0.5065 0.9108 + 7653TIP3 OH278350 9.240 0.230 15.312 0.1308 -0.3016 0.4097 + 7653TIP3 H178351 9.153 0.265 15.290 -0.0697 -0.4154 1.0207 + 7653TIP3 H278352 9.258 0.263 15.400 1.5067 1.2484 -0.3819 + 7654TIP3 OH278353 1.491 0.047 15.450 0.3252 -0.0574 0.0234 + 7654TIP3 H178354 1.552 -0.026 15.459 0.1720 -0.0698 1.0754 + 7654TIP3 H278355 1.416 0.022 15.504 0.3694 0.9724 0.5845 + 7655TIP3 OH278356 5.402 4.156 13.579 0.5932 0.1280 0.0662 + 7655TIP3 H178357 5.488 4.195 13.561 0.2258 1.1385 0.4339 + 7655TIP3 H278358 5.414 4.112 13.663 0.9699 -0.4462 -0.2776 + 7656TIP3 OH278359 4.766 4.897 14.176 -0.3829 -0.5113 -0.3594 + 7656TIP3 H178360 4.815 4.916 14.096 -0.9104 0.8472 -0.3931 + 7656TIP3 H278361 4.800 4.959 14.241 -1.6576 0.1229 -0.2504 + 7657TIP3 OH278362 5.450 0.702 9.372 -0.3761 -0.3252 1.2520 + 7657TIP3 H178363 5.427 0.791 9.347 -0.2153 -0.0167 2.1897 + 7657TIP3 H278364 5.412 0.647 9.302 -0.9697 0.4226 0.9762 + 7658TIP3 OH278365 0.684 2.847 10.782 0.2999 -0.2358 -0.2399 + 7658TIP3 H178366 0.609 2.874 10.728 -0.5696 -1.6909 0.1560 + 7658TIP3 H278367 0.756 2.837 10.720 -0.2488 -0.2713 -0.8886 + 7659TIP3 OH278368 6.413 11.000 9.833 -0.0343 0.0750 -0.0178 + 7659TIP3 H178369 6.320 11.023 9.833 -0.2040 -0.5382 1.2942 + 7659TIP3 H278370 6.417 10.912 9.796 0.2108 0.6457 -1.4385 + 7660TIP3 OH278371 6.096 4.174 14.382 0.0979 -0.0916 -0.2378 + 7660TIP3 H178372 6.148 4.161 14.302 2.4597 -0.0815 1.1842 + 7660TIP3 H278373 6.161 4.178 14.452 -1.8869 -0.1809 1.7234 + 7661TIP3 OH278374 8.325 3.121 15.133 0.0351 0.2953 0.1299 + 7661TIP3 H178375 8.279 3.091 15.055 -2.2312 1.4312 0.9423 + 7661TIP3 H278376 8.396 3.176 15.099 0.8205 -1.4423 -1.1591 + 7662TIP3 OH278377 5.583 3.498 12.706 0.0678 0.1544 0.1327 + 7662TIP3 H178378 5.630 3.571 12.664 -0.1452 0.0578 -0.2881 + 7662TIP3 H278379 5.644 3.425 12.703 -0.5674 -0.3540 -1.6482 + 7663TIP3 OH278380 5.990 3.441 16.296 0.3626 -0.0652 -0.2554 + 7663TIP3 H178381 5.911 3.386 16.303 0.8819 -0.7743 0.2996 + 7663TIP3 H278382 5.971 3.517 16.351 -0.0049 -0.1519 -0.2608 + 7664TIP3 OH278383 3.413 9.813 8.266 -0.2423 0.4302 -0.4795 + 7664TIP3 H178384 3.346 9.827 8.199 -0.1430 1.5130 -0.3714 + 7664TIP3 H278385 3.367 9.769 8.337 -0.6857 0.5801 -0.6690 + 7665TIP3 OH278386 7.076 4.895 7.362 0.5699 0.2327 0.3301 + 7665TIP3 H178387 7.004 4.947 7.328 1.0687 0.2650 -0.7120 + 7665TIP3 H278388 7.065 4.898 7.457 -0.0701 1.2727 0.2377 + 7666TIP3 OH278389 7.317 1.505 14.282 0.0505 -0.3177 -0.0147 + 7666TIP3 H178390 7.272 1.447 14.222 -1.6601 1.2395 -0.3409 + 7666TIP3 H278391 7.308 1.592 14.242 0.5954 0.4748 1.5039 + 7667TIP3 OH278392 2.259 8.936 12.726 -0.0469 -0.2235 -0.2444 + 7667TIP3 H178393 2.180 8.883 12.738 -0.9977 1.2599 0.3049 + 7667TIP3 H278394 2.331 8.874 12.735 -1.1318 -1.5903 -0.5942 + 7668TIP3 OH278395 9.719 2.144 10.088 -0.1407 -0.1933 -0.2911 + 7668TIP3 H178396 9.646 2.140 10.150 -0.3198 0.6949 -0.4292 + 7668TIP3 H278397 9.731 2.053 10.060 -1.6356 -0.2741 -0.7657 + 7669TIP3 OH278398 2.907 11.126 8.364 -0.0287 -0.9728 -0.1764 + 7669TIP3 H178399 2.999 11.098 8.368 0.9278 1.7233 -1.2118 + 7669TIP3 H278400 2.909 11.217 8.394 -1.8578 0.1268 -3.0494 + 7670TIP3 OH278401 5.024 4.273 1.250 0.0235 -0.1809 -0.5482 + 7670TIP3 H178402 5.114 4.272 1.218 0.4762 -0.2445 0.6694 + 7670TIP3 H278403 5.014 4.190 1.297 -0.9660 -0.5783 -1.4137 + 7671TIP3 OH278404 10.417 8.077 9.092 0.2424 -0.7160 0.1244 + 7671TIP3 H178405 10.329 8.038 9.098 -0.1936 0.0491 -0.9197 + 7671TIP3 H278406 10.464 8.040 9.166 -0.8622 -1.4024 0.5229 + 7672TIP3 OH278407 2.486 11.157 12.095 0.0463 0.2964 0.1244 + 7672TIP3 H178408 2.472 11.091 12.027 -0.9597 -0.0792 0.6842 + 7672TIP3 H278409 2.582 11.164 12.101 0.1559 0.0494 -1.0431 + 7673TIP3 OH278410 5.659 1.568 14.902 0.0869 0.0888 0.4040 + 7673TIP3 H178411 5.660 1.478 14.936 -0.1689 -0.1184 -0.1110 + 7673TIP3 H278412 5.600 1.615 14.960 -2.0103 -0.7566 -0.9109 + 7674TIP3 OH278413 8.710 10.072 8.710 0.0799 0.2516 0.0850 + 7674TIP3 H178414 8.661 10.089 8.790 -0.1330 0.0291 0.0017 + 7674TIP3 H278415 8.760 9.992 8.729 2.8014 2.0786 1.2855 + 7675TIP3 OH278416 10.561 11.630 8.969 0.2034 -0.2969 -0.8368 + 7675TIP3 H178417 10.587 11.691 9.038 1.7081 -0.9465 -0.8048 + 7675TIP3 H278418 10.536 11.550 9.016 2.5926 -1.2395 -1.0395 + 7676TIP3 OH278419 3.392 11.232 12.600 -0.6416 0.5050 0.2653 + 7676TIP3 H178420 3.429 11.313 12.565 -0.1548 0.2832 0.2594 + 7676TIP3 H278421 3.452 11.206 12.669 -0.4863 -0.1432 -0.1019 + 7677TIP3 OH278422 8.460 3.693 10.565 0.3526 -0.4235 0.0651 + 7677TIP3 H178423 8.484 3.605 10.594 -1.0049 -2.0067 -3.0562 + 7677TIP3 H278424 8.365 3.697 10.577 0.3974 0.5780 0.1028 + 7678TIP3 OH278425 7.526 8.837 12.670 0.0200 0.2699 -0.1583 + 7678TIP3 H178426 7.559 8.872 12.587 -1.4635 1.8540 -0.1491 + 7678TIP3 H278427 7.589 8.770 12.695 2.5776 2.3355 -0.6750 + 7679TIP3 OH278428 3.144 4.451 12.108 0.7465 0.3235 -0.3345 + 7679TIP3 H178429 3.051 4.435 12.120 0.6127 1.4307 0.2364 + 7679TIP3 H278430 3.150 4.491 12.021 0.2819 2.9644 0.7416 + 7680TIP3 OH278431 5.681 0.640 9.163 -0.4030 -0.1988 -0.1053 + 7680TIP3 H178432 5.752 0.682 9.213 -0.9714 0.5419 0.0998 + 7680TIP3 H278433 5.683 0.549 9.191 0.1618 -0.0857 0.2565 + 7681TIP3 OH278434 6.519 5.621 11.464 -0.0298 0.1010 -0.3125 + 7681TIP3 H178435 6.426 5.635 11.446 -0.8439 -2.4774 1.3011 + 7681TIP3 H278436 6.526 5.627 11.559 1.5792 0.7161 -0.4420 + 7682TIP3 OH278437 6.314 9.520 11.928 -0.1310 0.1571 -0.1220 + 7682TIP3 H178438 6.284 9.448 11.873 1.8235 -1.1269 0.3858 + 7682TIP3 H278439 6.286 9.496 12.017 -0.4046 0.5749 -0.0920 + 7683TIP3 OH278440 6.112 6.657 14.647 -0.0408 -0.3213 0.3979 + 7683TIP3 H178441 6.090 6.712 14.722 1.1563 2.1954 -0.9449 + 7683TIP3 H278442 6.201 6.627 14.665 1.0375 1.8886 -0.7196 + 7684TIP3 OH278443 1.854 6.783 13.882 -0.5140 -0.3821 -0.2634 + 7684TIP3 H178444 1.896 6.791 13.797 -1.6708 1.4619 -0.7249 + 7684TIP3 H278445 1.899 6.710 13.925 0.5932 -0.8605 -2.1423 + 7685TIP3 OH278446 1.680 7.820 9.399 -0.6982 0.6095 0.0859 + 7685TIP3 H178447 1.718 7.820 9.487 -1.3843 -0.3593 0.3995 + 7685TIP3 H278448 1.590 7.790 9.411 -0.4379 -0.7598 -1.0952 + 7686TIP3 OH278449 6.547 2.044 14.888 -0.0672 0.4144 -0.1211 + 7686TIP3 H178450 6.532 2.117 14.829 -0.3366 -1.1506 -2.0902 + 7686TIP3 H278451 6.633 2.010 14.863 -0.5386 -0.7751 -0.1798 + 7687TIP3 OH278452 1.934 4.343 10.714 -0.2655 -0.1816 -0.7194 + 7687TIP3 H178453 2.023 4.376 10.699 -0.4181 -0.1590 -1.6199 + 7687TIP3 H278454 1.883 4.376 10.640 -0.4369 -2.3917 -1.6773 + 7688TIP3 OH278455 3.641 0.059 8.245 0.4800 -0.2167 0.5228 + 7688TIP3 H178456 3.555 0.092 8.219 1.1985 1.8010 0.5382 + 7688TIP3 H278457 3.699 0.085 8.174 1.1123 -1.4333 0.5847 + 7689TIP3 OH278458 2.394 2.557 11.344 0.3474 -0.1960 -0.1226 + 7689TIP3 H178459 2.429 2.499 11.411 -1.2841 2.2286 3.1248 + 7689TIP3 H278460 2.323 2.507 11.304 1.6757 -1.8823 -0.4820 + 7690TIP3 OH278461 5.089 7.807 9.532 -0.3566 0.9551 -0.1918 + 7690TIP3 H178462 5.014 7.774 9.581 -0.4423 -0.6918 -1.3630 + 7690TIP3 H278463 5.165 7.770 9.577 -0.4645 -1.3152 -1.7249 + 7691TIP3 OH278464 2.507 7.451 9.009 0.2195 0.5136 -0.1534 + 7691TIP3 H178465 2.558 7.410 8.939 -0.9764 -1.9188 0.2790 + 7691TIP3 H278466 2.420 7.463 8.971 0.0432 0.8416 0.3490 + 7692TIP3 OH278467 8.828 0.343 13.603 0.1804 -0.0021 -0.5918 + 7692TIP3 H178468 8.891 0.412 13.625 -0.3425 0.9063 -1.8462 + 7692TIP3 H278469 8.770 0.338 13.679 -1.6911 3.1815 -1.6410 + 7693TIP3 OH278470 7.490 6.674 11.328 0.5238 0.3866 -0.1256 + 7693TIP3 H178471 7.527 6.607 11.271 1.3251 1.1228 -0.4841 + 7693TIP3 H278472 7.527 6.656 11.414 -0.7658 -0.7888 0.2332 + 7694TIP3 OH278473 2.280 8.124 14.012 0.5166 0.4225 -0.3571 + 7694TIP3 H178474 2.243 8.130 13.924 -0.1456 -1.3120 -0.2357 + 7694TIP3 H278475 2.292 8.030 14.027 2.9659 0.7776 0.4645 + 7695TIP3 OH278476 10.063 10.253 12.175 0.2316 -0.0835 -0.4275 + 7695TIP3 H178477 10.158 10.261 12.167 0.1163 1.8529 -0.2705 + 7695TIP3 H278478 10.029 10.271 12.087 0.0036 -1.4845 -0.6602 + 7696TIP3 OH278479 6.305 7.165 8.864 0.0159 0.7219 -0.2518 + 7696TIP3 H178480 6.258 7.244 8.838 -0.8383 0.6844 1.1002 + 7696TIP3 H278481 6.323 7.120 8.781 0.0683 2.0640 -0.9980 + 7697TIP3 OH278482 8.259 4.432 7.943 0.4877 -0.2266 -0.5676 + 7697TIP3 H178483 8.171 4.465 7.960 0.2558 -1.0497 -0.1475 + 7697TIP3 H278484 8.296 4.496 7.882 -0.5054 -0.0312 -0.9982 + 7698TIP3 OH278485 8.730 6.824 14.717 0.0590 -0.0780 0.1309 + 7698TIP3 H178486 8.792 6.752 14.703 0.6785 0.4171 0.2899 + 7698TIP3 H278487 8.661 6.809 14.652 0.3633 -0.6067 -0.0817 + 7699TIP3 OH278488 6.773 3.010 11.627 -0.0288 -0.2238 0.3383 + 7699TIP3 H178489 6.847 2.949 11.626 -0.2744 -0.5753 -1.7610 + 7699TIP3 H278490 6.783 3.061 11.546 -1.0990 0.9752 0.9197 + 7700TIP3 OH278491 2.318 7.853 10.873 0.0249 -0.5143 -0.3189 + 7700TIP3 H178492 2.376 7.904 10.928 -1.8241 0.2455 1.0402 + 7700TIP3 H278493 2.248 7.824 10.931 -1.6240 -0.3240 -2.0910 + 7701TIP3 OH278494 0.468 2.527 11.897 0.1511 -0.4669 0.4571 + 7701TIP3 H178495 0.402 2.458 11.904 1.3600 -1.7108 0.0030 + 7701TIP3 H278496 0.419 2.609 11.908 -1.5113 -1.3294 -0.2081 + 7702TIP3 OH278497 3.210 10.740 11.544 0.4356 0.4127 0.4371 + 7702TIP3 H178498 3.168 10.756 11.460 -0.2586 0.1133 0.7183 + 7702TIP3 H278499 3.274 10.670 11.526 -0.0123 0.0460 0.2417 + 7703TIP3 OH278500 0.157 10.584 12.581 -0.8351 -0.3938 0.4782 + 7703TIP3 H178501 0.111 10.662 12.548 2.2980 1.3057 -0.2435 + 7703TIP3 H278502 0.164 10.527 12.505 0.1389 0.3292 0.0102 + 7704TIP3 OH278503 7.152 11.710 14.851 0.0055 -0.1992 -0.0594 + 7704TIP3 H178504 7.245 11.688 14.845 -0.4267 -2.6103 0.9742 + 7704TIP3 H278505 7.114 11.677 14.770 0.2041 2.0524 -1.1387 + 7705TIP3 OH278506 6.950 0.481 8.132 0.3077 -0.7559 -0.0437 + 7705TIP3 H178507 6.975 0.478 8.225 -0.5902 -0.3492 0.2185 + 7705TIP3 H278508 6.948 0.390 8.105 3.2679 -0.8071 -0.4271 + 7706TIP3 OH278509 1.623 4.286 14.411 -0.9866 -0.4390 -0.1215 + 7706TIP3 H178510 1.597 4.240 14.491 -0.6552 -0.0583 0.2091 + 7706TIP3 H278511 1.556 4.353 14.399 -1.1610 -0.6417 -0.2915 + 7707TIP3 OH278512 5.945 6.896 11.811 0.1106 0.3101 0.3516 + 7707TIP3 H178513 5.970 6.805 11.827 0.6794 0.3485 -0.2743 + 7707TIP3 H278514 5.903 6.925 11.892 -1.2014 -0.8917 0.1377 + 7708TIP3 OH278515 5.534 10.549 14.333 -0.2546 -0.1729 0.2864 + 7708TIP3 H178516 5.510 10.613 14.400 -1.4939 0.0069 -0.3027 + 7708TIP3 H278517 5.615 10.583 14.295 0.9822 -0.7353 2.2647 + 7709TIP3 OH278518 2.879 6.329 10.327 -0.3023 -0.1611 -0.4122 + 7709TIP3 H178519 2.812 6.261 10.316 -1.1923 0.7248 -0.7263 + 7709TIP3 H278520 2.828 6.410 10.336 0.7375 0.5126 -0.4793 + 7710TIP3 OH278521 0.451 3.072 9.005 -0.1713 -0.2928 0.2741 + 7710TIP3 H178522 0.421 3.025 9.082 0.5211 -0.8637 0.2088 + 7710TIP3 H278523 0.530 3.118 9.035 0.2910 -0.7874 -0.1771 + 7711TIP3 OH278524 0.078 10.297 8.429 0.2577 -0.4195 0.5094 + 7711TIP3 H178525 0.026 10.274 8.352 0.4108 -2.2754 0.9264 + 7711TIP3 H278526 0.141 10.361 8.397 0.6534 -1.5301 -1.0488 + 7712TIP3 OH278527 6.653 3.851 6.928 0.2113 -0.3086 0.2735 + 7712TIP3 H178528 6.633 3.926 6.871 1.8324 0.1127 0.2174 + 7712TIP3 H278529 6.591 3.858 7.000 -0.5991 0.2607 -0.4647 + 7713TIP3 OH278530 2.572 11.154 11.329 -0.2371 -0.8254 -0.3962 + 7713TIP3 H178531 2.630 11.215 11.283 0.0669 -0.7726 0.0512 + 7713TIP3 H278532 2.564 11.079 11.270 0.4672 -0.9287 -0.3723 + 7714TIP3 OH278533 3.808 0.948 14.730 -1.1322 -0.3924 0.4328 + 7714TIP3 H178534 3.823 1.043 14.722 0.3287 -0.5585 0.8846 + 7714TIP3 H278535 3.717 0.936 14.703 -1.3733 1.1514 0.4549 + 7715TIP3 OH278536 6.140 4.918 12.502 0.4486 -0.2920 0.2528 + 7715TIP3 H178537 6.092 4.869 12.569 4.4418 -1.5047 2.6005 + 7715TIP3 H278538 6.145 4.858 12.428 0.0853 -0.9831 0.7716 + 7716TIP3 OH278539 2.460 3.003 15.337 0.1069 0.2171 -0.4955 + 7716TIP3 H178540 2.383 3.033 15.387 0.4263 0.4522 -0.1421 + 7716TIP3 H278541 2.488 2.923 15.383 0.2569 0.3006 -0.4417 + 7717TIP3 OH278542 10.086 3.247 13.234 -0.1661 -0.2874 -0.2968 + 7717TIP3 H178543 10.065 3.309 13.164 2.3004 -1.5060 -2.3185 + 7717TIP3 H278544 10.081 3.161 13.192 0.5287 -1.1429 1.2745 + 7718TIP3 OH278545 3.716 1.202 14.995 0.2543 0.7971 0.0489 + 7718TIP3 H178546 3.811 1.198 15.004 0.3212 -0.4031 -0.9418 + 7718TIP3 H278547 3.689 1.111 14.984 -0.9057 1.2021 -0.6416 + 7719TIP3 OH278548 0.766 0.553 11.694 -0.3502 0.5954 -0.2818 + 7719TIP3 H178549 0.844 0.516 11.735 -0.1137 1.8370 0.4338 + 7719TIP3 H278550 0.744 0.630 11.747 -1.2796 1.0299 -1.2442 + 7720TIP3 OH278551 10.263 0.884 9.888 0.0787 -0.7589 0.0489 + 7720TIP3 H178552 10.204 0.927 9.826 -0.0113 -0.5350 0.2859 + 7720TIP3 H278553 10.350 0.917 9.865 -0.0390 -0.1281 0.4890 + 7721TIP3 OH278554 8.245 7.178 8.909 0.0622 0.6514 -0.1840 + 7721TIP3 H178555 8.224 7.207 8.820 1.5074 -0.0059 -0.7670 + 7721TIP3 H278556 8.324 7.124 8.899 0.1811 0.4598 1.4820 + 7722TIP3 OH278557 10.675 5.205 14.386 0.4931 -0.1465 -0.4367 + 7722TIP3 H178558 10.684 5.290 14.343 -1.6918 0.7757 0.7572 + 7722TIP3 H278559 10.656 5.144 14.315 -0.5606 0.8620 -1.0541 + 7723TIP3 OH278560 7.555 7.595 11.412 0.5157 0.6027 0.1179 + 7723TIP3 H178561 7.605 7.667 11.373 2.4540 0.0849 1.4858 + 7723TIP3 H278562 7.599 7.516 11.381 0.2276 0.1004 0.9633 + 7724TIP3 OH278563 10.278 8.360 9.356 -0.5456 0.2085 0.5005 + 7724TIP3 H178564 10.333 8.381 9.432 -1.8003 -0.3556 1.6028 + 7724TIP3 H278565 10.200 8.414 9.367 -0.4928 0.5458 -0.7135 + 7725TIP3 OH278566 7.401 6.283 15.800 -0.0018 0.4485 0.5181 + 7725TIP3 H178567 7.416 6.235 15.881 2.4182 -0.7675 -0.5311 + 7725TIP3 H278568 7.463 6.356 15.803 1.9044 -0.9539 -1.1334 + 7726TIP3 OH278569 10.156 3.261 8.062 -0.1785 0.6364 0.1125 + 7726TIP3 H178570 10.106 3.338 8.089 -0.2020 0.6240 0.1036 + 7726TIP3 H278571 10.217 3.295 7.996 0.0034 0.7008 0.3114 + 7727TIP3 OH278572 0.814 8.650 8.797 0.0397 0.3395 -0.5833 + 7727TIP3 H178573 0.785 8.740 8.783 0.1195 0.5970 0.7212 + 7727TIP3 H278574 0.883 8.636 8.733 0.2589 1.3294 -0.5754 + 7728TIP3 OH278575 10.010 5.353 8.749 -0.0637 -0.5477 -0.3199 + 7728TIP3 H178576 9.943 5.345 8.817 2.1081 -0.0678 2.0291 + 7728TIP3 H278577 10.036 5.262 8.731 -0.0739 -0.6451 0.1394 + 7729TIP3 OH278578 8.956 5.560 14.915 -0.4404 0.2421 -0.1831 + 7729TIP3 H178579 9.030 5.503 14.936 -0.5842 0.0222 -0.2713 + 7729TIP3 H278580 8.879 5.504 14.925 -0.5105 0.0915 -1.4151 + 7730TIP3 OH278581 10.394 9.703 11.445 -0.4708 -0.1388 -0.2701 + 7730TIP3 H178582 10.348 9.785 11.463 0.2323 0.4559 -1.1207 + 7730TIP3 H278583 10.468 9.704 11.505 -0.2403 0.0407 -0.5560 + 7731TIP3 OH278584 3.078 10.487 13.214 -0.3749 -0.3599 0.0280 + 7731TIP3 H178585 3.021 10.493 13.291 1.2277 0.0129 1.2323 + 7731TIP3 H278586 3.133 10.565 13.219 -0.1028 -0.4335 -1.4158 + 7732TIP3 OH278587 9.304 2.538 15.330 -0.3614 0.3604 -0.4200 + 7732TIP3 H178588 9.246 2.591 15.275 -0.5603 0.2214 -0.3475 + 7732TIP3 H278589 9.244 2.490 15.388 -0.1350 0.9408 0.3167 + 7733TIP3 OH278590 10.955 4.349 10.669 0.3182 -0.0953 0.1266 + 7733TIP3 H178591 10.929 4.258 10.661 1.8012 -0.6101 0.9029 + 7733TIP3 H278592 10.872 4.397 10.678 -0.4407 -1.6941 2.8513 + 7734TIP3 OH278593 11.114 1.479 7.447 -0.1982 0.7986 -0.4426 + 7734TIP3 H178594 11.032 1.440 7.477 -0.7244 0.5280 -2.1145 + 7734TIP3 H278595 11.180 1.447 7.509 -1.0348 -0.5813 -0.2180 + 7735TIP3 OH278596 5.394 10.041 2.798 0.0095 -0.0917 -0.3072 + 7735TIP3 H178597 5.475 10.026 2.749 -1.1126 -1.2853 -1.9039 + 7735TIP3 H278598 5.355 10.119 2.757 0.5529 0.7897 0.7919 + 7736TIP3 OH278599 4.298 3.949 8.601 -0.4311 0.5083 0.0678 + 7736TIP3 H178600 4.311 4.029 8.652 0.7208 1.0605 -1.0183 + 7736TIP3 H278601 4.246 3.977 8.526 0.5262 0.4052 -0.6527 + 7737TIP3 OH278602 10.070 9.140 10.291 -0.3931 0.0517 0.6232 + 7737TIP3 H178603 10.103 9.185 10.213 0.7550 0.2225 1.1909 + 7737TIP3 H278604 9.977 9.165 10.295 -0.2432 0.7887 -0.1603 + 7738TIP3 OH278605 1.876 11.614 12.669 -0.5243 0.4128 -0.1317 + 7738TIP3 H178606 1.836 11.629 12.754 2.8651 0.8812 1.5723 + 7738TIP3 H278607 1.937 11.687 12.658 -1.4343 0.8222 -3.4129 + 7739TIP3 OH278608 8.827 9.629 16.491 0.5821 -0.6718 -0.3897 + 7739TIP3 H178609 8.899 9.599 16.435 1.4454 1.1059 -0.3082 + 7739TIP3 H278610 8.869 9.649 16.575 -0.4061 -1.6558 0.3770 + 7740TIP3 OH278611 5.772 10.292 14.728 0.1796 0.0991 0.0078 + 7740TIP3 H178612 5.742 10.247 14.649 1.7056 -0.2563 -0.4064 + 7740TIP3 H278613 5.697 10.289 14.788 0.0169 -2.4385 -0.2384 + 7741TIP3 OH278614 7.522 3.255 10.887 -0.3035 0.2053 0.1668 + 7741TIP3 H178615 7.503 3.251 10.981 1.6795 1.2457 0.6553 + 7741TIP3 H278616 7.560 3.169 10.867 1.2101 0.6820 0.8248 + 7742TIP3 OH278617 1.211 0.902 14.475 0.0752 0.0839 -1.0254 + 7742TIP3 H178618 1.145 0.900 14.545 0.7897 -1.9296 -0.3631 + 7742TIP3 H278619 1.180 0.971 14.416 -0.9285 1.3682 0.8808 + 7743TIP3 OH278620 4.812 1.755 14.413 -0.2482 0.2135 0.0298 + 7743TIP3 H178621 4.827 1.839 14.457 0.0143 1.9044 -3.0294 + 7743TIP3 H278622 4.729 1.725 14.449 -0.3870 1.8244 1.1876 + 7744TIP3 OH278623 8.750 8.579 14.577 0.9511 -0.3082 0.3229 + 7744TIP3 H178624 8.655 8.580 14.594 0.5032 -0.0965 -1.8154 + 7744TIP3 H278625 8.756 8.560 14.483 3.0245 0.1940 0.3201 + 7745TIP3 OH278626 10.074 5.245 10.659 0.0742 0.1374 0.2223 + 7745TIP3 H178627 10.070 5.152 10.637 0.0982 0.4193 -1.0531 + 7745TIP3 H278628 10.167 5.268 10.649 -0.0401 0.4506 -0.1551 + 7746TIP3 OH278629 4.933 5.236 8.702 -0.0588 0.0792 -0.2801 + 7746TIP3 H178630 4.837 5.234 8.706 -0.1076 1.9377 -0.0483 + 7746TIP3 H278631 4.959 5.145 8.720 -1.7719 -0.5142 -0.6140 + 7747TIP3 OH278632 4.934 5.016 14.511 0.7364 -0.0286 0.2921 + 7747TIP3 H178633 4.853 5.005 14.561 1.4295 3.1615 2.4435 + 7747TIP3 H278634 4.915 5.086 14.449 1.6543 0.3666 0.4329 + 7748TIP3 OH278635 11.061 0.519 15.775 -0.4424 -0.5810 0.8583 + 7748TIP3 H178636 11.112 0.511 15.694 -2.2875 0.5009 -0.4787 + 7748TIP3 H278637 11.108 0.464 15.838 1.4331 -0.9253 -0.7293 + 7749TIP3 OH278638 2.636 8.069 14.184 0.1523 0.3659 0.3932 + 7749TIP3 H178639 2.725 8.088 14.212 1.1016 -1.8374 -0.8770 + 7749TIP3 H278640 2.623 7.976 14.206 -0.9713 0.0296 -1.4613 + 7750TIP3 OH278641 3.694 5.712 10.852 -0.3366 0.1401 -0.3291 + 7750TIP3 H178642 3.769 5.658 10.877 0.0854 0.6908 -0.3929 + 7750TIP3 H278643 3.631 5.650 10.817 0.0536 -0.3416 -0.1945 + 7751TIP3 OH278644 2.317 9.846 13.072 -0.8122 -0.5537 0.2848 + 7751TIP3 H178645 2.360 9.815 12.992 -0.5371 -0.5045 0.4140 + 7751TIP3 H278646 2.269 9.769 13.105 -1.1066 -0.5175 -0.0440 + 7752TIP3 OH278647 8.121 9.440 10.482 0.1846 0.1079 -0.0457 + 7752TIP3 H178648 8.176 9.413 10.555 0.6520 -0.8128 -0.7161 + 7752TIP3 H278649 8.054 9.496 10.521 0.4688 -0.3115 1.0706 + 7753TIP3 OH278650 4.472 1.752 13.742 0.2689 -0.2412 0.0199 + 7753TIP3 H178651 4.552 1.792 13.776 0.1336 -0.9058 1.1555 + 7753TIP3 H278652 4.406 1.768 13.809 -0.3852 -0.3258 -0.5788 + 7754TIP3 OH278653 0.724 9.673 13.771 0.2032 0.1266 0.3862 + 7754TIP3 H178654 0.717 9.701 13.680 0.4481 -0.8568 0.0520 + 7754TIP3 H278655 0.702 9.580 13.770 0.5377 0.0238 1.2816 + 7755TIP3 OH278656 6.528 7.751 9.942 -0.9643 -0.5769 0.2289 + 7755TIP3 H178657 6.443 7.764 9.985 -0.4140 1.1698 0.8710 + 7755TIP3 H278658 6.547 7.836 9.902 -0.5467 -1.5983 -1.8717 + 7756TIP3 OH278659 10.042 11.484 13.963 0.3144 -0.1971 0.4985 + 7756TIP3 H178660 10.116 11.442 14.007 -0.5650 -1.1427 1.1168 + 7756TIP3 H278661 10.000 11.415 13.912 1.3400 0.8931 -1.9627 + 7757TIP3 OH278662 6.390 3.810 8.227 0.2375 -0.3404 0.4105 + 7757TIP3 H178663 6.475 3.782 8.193 -0.5762 -0.2835 -1.8555 + 7757TIP3 H278664 6.411 3.868 8.300 2.1305 -0.7379 0.2265 + 7758TIP3 OH278665 8.549 8.420 11.183 -0.6086 0.4272 0.0783 + 7758TIP3 H178666 8.512 8.353 11.124 -0.2628 0.2875 0.0189 + 7758TIP3 H278667 8.488 8.493 11.177 -1.3340 -0.1176 0.6200 + 7759TIP3 OH278668 9.189 5.559 9.508 -0.7862 -0.4608 -0.0044 + 7759TIP3 H178669 9.156 5.473 9.480 -1.5207 -0.1420 -0.1364 + 7759TIP3 H278670 9.282 5.556 9.488 -0.8636 -1.1132 -0.3037 + 7760TIP3 OH278671 1.088 10.442 9.216 0.1030 0.3689 0.0565 + 7760TIP3 H178672 0.998 10.474 9.210 -0.4941 -1.2777 -0.1487 + 7760TIP3 H278673 1.111 10.452 9.308 -0.6595 -0.1332 0.3123 + 7761TIP3 OH278674 9.512 0.065 8.234 -0.5408 -0.5574 -0.3235 + 7761TIP3 H178675 9.501 0.116 8.154 -1.1838 0.6399 0.4965 + 7761TIP3 H278676 9.582 0.110 8.281 1.4010 -2.5274 -1.1404 + 7762TIP3 OH278677 9.857 9.362 10.132 0.8184 -0.2194 0.5583 + 7762TIP3 H178678 9.948 9.388 10.120 0.5454 1.2809 1.4692 + 7762TIP3 H278679 9.860 9.298 10.204 1.2545 -1.0395 -0.1731 + 7763TIP3 OH278680 8.177 8.395 15.484 -0.2157 0.8212 -0.5220 + 7763TIP3 H178681 8.253 8.338 15.500 -0.6866 -0.1137 -1.4759 + 7763TIP3 H278682 8.172 8.401 15.388 -1.7036 0.3605 -0.4874 + 7764TIP3 OH278683 5.042 1.884 10.164 -0.4550 -0.3625 0.0112 + 7764TIP3 H178684 5.018 1.861 10.074 0.6734 -1.0296 -0.1405 + 7764TIP3 H278685 5.107 1.818 10.189 -2.3440 -1.5417 2.1026 + 7765TIP3 OH278686 7.075 8.573 8.451 -0.3175 -0.0598 -0.0811 + 7765TIP3 H178687 7.101 8.514 8.521 -1.6495 -0.9578 -0.3205 + 7765TIP3 H278688 7.015 8.522 8.397 -0.3138 1.0275 -1.1633 + 7766TIP3 OH278689 5.021 7.946 13.639 -0.4941 -0.3186 -0.2501 + 7766TIP3 H178690 5.035 8.041 13.628 0.3740 -0.4951 -0.8079 + 7766TIP3 H278691 4.931 7.932 13.610 -0.4566 0.2688 -0.6865 + 7767TIP3 OH278692 4.514 9.032 9.130 -0.3537 0.3095 0.0148 + 7767TIP3 H178693 4.575 9.081 9.074 -1.2086 1.4869 0.0874 + 7767TIP3 H278694 4.487 8.958 9.075 3.4959 -2.1657 1.0330 + 7768TIP3 OH278695 4.327 1.689 10.981 0.2004 -0.4291 0.1790 + 7768TIP3 H178696 4.297 1.650 11.063 0.4317 2.4060 1.7093 + 7768TIP3 H278697 4.421 1.702 10.995 0.3252 -0.3033 -0.7346 + 7769TIP3 OH278698 0.387 6.710 11.495 -0.1995 0.4756 -0.1084 + 7769TIP3 H178699 0.440 6.692 11.417 -1.9526 0.4901 -1.3575 + 7769TIP3 H278700 0.374 6.625 11.536 0.2610 0.3891 -0.1331 + 7770TIP3 OH278701 1.391 5.042 10.612 -0.0773 0.0652 -0.1733 + 7770TIP3 H178702 1.344 5.054 10.530 -1.7100 -0.6395 0.6169 + 7770TIP3 H278703 1.453 5.115 10.615 -2.5387 2.3073 -0.3041 + 7771TIP3 OH278704 1.883 0.686 11.003 -0.0627 0.0161 0.0346 + 7771TIP3 H178705 1.831 0.744 11.059 -0.2722 0.0951 -0.2382 + 7771TIP3 H278706 1.922 0.623 11.063 -1.5875 -0.9026 0.1199 + 7772TIP3 OH278707 5.509 11.336 8.695 0.0245 0.2143 -0.0370 + 7772TIP3 H178708 5.605 11.338 8.702 0.2351 0.6763 -2.4137 + 7772TIP3 H278709 5.492 11.300 8.608 -2.0132 -0.8019 0.7228 + 7773TIP3 OH278710 11.482 5.888 14.753 -0.1581 -0.5930 0.3126 + 7773TIP3 H178711 11.464 5.954 14.820 -0.0068 0.3187 -0.5275 + 7773TIP3 H278712 11.578 5.888 14.744 -0.1165 -1.2776 0.6356 + 7774TIP3 OH278713 7.539 2.835 14.876 0.0614 -0.1293 0.2629 + 7774TIP3 H178714 7.551 2.843 14.971 -0.6535 0.0577 0.3439 + 7774TIP3 H278715 7.449 2.864 14.861 -0.6190 -2.3441 -0.1873 + 7775TIP3 OH278716 0.689 4.803 8.673 0.4162 0.1784 -0.1882 + 7775TIP3 H178717 0.709 4.824 8.764 -0.2984 -0.6519 0.1765 + 7775TIP3 H278718 0.642 4.881 8.640 -1.0046 -0.2514 0.7365 + 7776TIP3 OH278719 11.418 6.161 9.599 -0.0406 0.7149 -0.1986 + 7776TIP3 H178720 11.490 6.110 9.636 -1.3572 -1.2418 -0.1881 + 7776TIP3 H278721 11.389 6.218 9.670 0.4280 0.3191 0.3103 + 7777TIP3 OH278722 7.507 0.897 14.546 0.3815 0.2429 -0.0989 + 7777TIP3 H178723 7.418 0.888 14.581 1.1536 -2.8794 1.3990 + 7777TIP3 H278724 7.535 0.985 14.574 -1.3854 0.3543 1.4776 + 7778TIP3 OH278725 11.514 11.414 15.269 0.6645 -0.0574 -0.1033 + 7778TIP3 H178726 11.433 11.464 15.261 0.4859 -0.5561 -1.7182 + 7778TIP3 H278727 11.486 11.323 15.278 1.0321 -0.1478 0.1686 + 7779TIP3 OH278728 10.559 9.619 11.223 -0.1720 0.3674 -0.0732 + 7779TIP3 H178729 10.506 9.664 11.288 0.0145 -0.0921 0.4014 + 7779TIP3 H278730 10.620 9.685 11.191 0.0251 0.4853 0.5336 + 7780TIP3 OH278731 9.551 8.349 12.328 -0.1441 -0.1322 -0.1985 + 7780TIP3 H178732 9.563 8.389 12.242 -0.0174 0.0817 -0.0849 + 7780TIP3 H278733 9.630 8.372 12.376 -0.4772 0.2625 0.1675 + 7781TIP3 OH278734 5.765 0.412 16.317 0.4114 -0.1422 0.8101 + 7781TIP3 H178735 5.795 0.347 16.381 0.8136 -0.6955 0.0706 + 7781TIP3 H278736 5.674 0.389 16.300 0.5573 -0.5174 0.5401 + 7782TIP3 OH278737 6.867 8.155 14.139 -0.2199 0.2280 -0.7635 + 7782TIP3 H178738 6.778 8.183 14.116 -0.6405 -0.8768 -0.5409 + 7782TIP3 H278739 6.866 8.060 14.129 -0.1968 -0.3222 2.8911 + 7783TIP3 OH278740 3.295 8.042 13.028 -0.2469 -0.4675 -0.3534 + 7783TIP3 H178741 3.350 7.991 13.088 -1.9963 -0.2944 1.5003 + 7783TIP3 H278742 3.347 8.120 13.008 1.1612 -1.4475 -0.6698 + 7784TIP3 OH278743 0.070 11.377 10.519 -0.7847 0.7000 -0.1095 + 7784TIP3 H178744 0.116 11.451 10.480 -0.2849 -0.3364 -1.5799 + 7784TIP3 H278745 -0.020 11.386 10.487 -1.5278 2.3342 2.2008 + 7785TIP3 OH278746 7.827 0.612 15.504 0.1242 -0.2918 0.4674 + 7785TIP3 H178747 7.902 0.575 15.551 1.1078 2.1400 0.9693 + 7785TIP3 H278748 7.764 0.634 15.573 0.1301 0.1821 0.3245 + 7786TIP3 OH278749 8.217 11.629 10.391 -0.4678 0.1763 -0.1881 + 7786TIP3 H178750 8.143 11.619 10.451 0.1626 1.1481 0.7994 + 7786TIP3 H278751 8.294 11.633 10.448 0.5317 -2.1139 -1.2488 + 7787TIP3 OH278752 3.043 11.699 12.919 -0.4779 -0.6449 -0.5760 + 7787TIP3 H178753 2.965 11.659 12.958 -2.3415 1.4239 -1.9220 + 7787TIP3 H278754 3.027 11.695 12.825 0.5924 0.6983 -0.8462 + 7788TIP3 OH278755 1.117 8.950 8.079 -0.0023 0.2125 -0.0250 + 7788TIP3 H178756 1.115 8.936 7.984 1.6187 -1.3428 0.1081 + 7788TIP3 H278757 1.159 9.035 8.090 0.7851 -0.0739 -0.6988 + 7789TIP3 OH278758 9.940 2.215 14.712 -0.1088 -0.3288 -0.7256 + 7789TIP3 H178759 9.916 2.178 14.797 2.3170 0.2727 0.3009 + 7789TIP3 H278760 9.900 2.302 14.711 -0.7662 -0.6222 -0.5457 + 7790TIP3 OH278761 4.442 3.389 11.797 0.0048 -0.3579 -0.3008 + 7790TIP3 H178762 4.366 3.443 11.821 0.2944 0.6355 -1.5337 + 7790TIP3 H278763 4.509 3.452 11.770 0.2487 -1.3065 -2.0834 + 7791TIP3 OH278764 10.401 4.868 11.344 1.2305 -0.1511 -0.4386 + 7791TIP3 H178765 10.366 4.912 11.267 2.1999 -1.3812 -1.6323 + 7791TIP3 H278766 10.400 4.935 11.412 -0.4697 0.7262 -1.2487 + 7792TIP3 OH278767 7.959 4.351 13.415 -0.0985 -0.7004 -0.3209 + 7792TIP3 H178768 7.905 4.430 13.406 1.8867 0.6652 -0.9971 + 7792TIP3 H278769 8.049 4.381 13.398 0.6661 -3.2400 -1.2994 + 7793TIP3 OH278770 7.341 2.062 12.833 -0.0869 0.0190 -0.1388 + 7793TIP3 H178771 7.290 1.981 12.838 0.8015 -0.5131 0.5743 + 7793TIP3 H278772 7.325 2.105 12.917 -1.9466 1.4808 -1.1642 + 7794TIP3 OH278773 4.039 4.406 10.559 0.1485 -0.3033 0.0690 + 7794TIP3 H178774 4.114 4.378 10.611 0.1422 0.2556 0.3863 + 7794TIP3 H278775 3.972 4.428 10.624 0.7026 2.0488 -0.0577 + 7795TIP3 OH278776 5.077 7.732 10.154 0.6161 -0.1922 -0.4628 + 7795TIP3 H178777 5.074 7.751 10.060 -1.4177 1.2031 -0.1983 + 7795TIP3 H278778 5.092 7.818 10.195 -0.2361 -0.4987 0.5276 + 7796TIP3 OH278779 0.963 8.334 12.677 -0.0359 -0.2958 -0.1465 + 7796TIP3 H178780 1.025 8.272 12.715 0.0008 -1.2669 -1.7034 + 7796TIP3 H278781 0.877 8.300 12.703 -0.0668 -1.6580 -1.8080 + 7797TIP3 OH278782 11.457 0.352 13.199 -0.4460 0.4685 0.0481 + 7797TIP3 H178783 11.508 0.405 13.261 -0.2982 -1.3326 1.5385 + 7797TIP3 H278784 11.407 0.292 13.254 -1.2637 -0.3592 -1.5514 + 7798TIP3 OH278785 5.832 2.729 12.750 0.5957 0.2451 0.2121 + 7798TIP3 H178786 5.888 2.797 12.713 -0.2905 0.2517 -1.2107 + 7798TIP3 H278787 5.856 2.650 12.701 -0.7681 0.3001 -0.5871 + 7799TIP3 OH278788 6.328 10.716 16.798 0.0871 -0.1060 0.5764 + 7799TIP3 H178789 6.333 10.808 16.769 -1.1365 0.1499 1.1335 + 7799TIP3 H278790 6.245 10.684 16.762 1.4406 -1.6498 -1.3850 + 7800TIP3 OH278791 7.827 2.821 8.697 -0.3061 0.1333 -0.4648 + 7800TIP3 H178792 7.786 2.907 8.697 -0.3714 0.1377 -2.0419 + 7800TIP3 H278793 7.891 2.825 8.626 1.4249 -0.3527 1.0108 + 7801TIP3 OH278794 5.104 7.704 11.025 -0.2429 0.6325 0.2962 + 7801TIP3 H178795 5.073 7.775 10.969 -1.0315 0.8622 1.0098 + 7801TIP3 H278796 5.160 7.652 10.968 0.4021 1.8560 -0.2255 + 7802TIP3 OH278797 9.107 0.570 7.781 -0.1826 0.1848 0.0155 + 7802TIP3 H178798 9.042 0.520 7.830 0.4675 -0.1870 0.5127 + 7802TIP3 H278799 9.102 0.536 7.692 -0.6830 0.1837 0.0386 + 7803TIP3 OH278800 1.296 7.283 9.101 0.2154 -0.6152 0.0974 + 7803TIP3 H178801 1.239 7.356 9.124 0.1065 -0.3471 -0.9781 + 7803TIP3 H278802 1.238 7.216 9.066 0.5302 -0.3738 -0.9267 + 7804TIP3 OH278803 8.139 8.626 7.477 -0.3056 -0.5682 0.7146 + 7804TIP3 H178804 8.104 8.708 7.443 0.0776 -1.5847 -2.5037 + 7804TIP3 H278805 8.233 8.631 7.458 -0.5501 -2.4572 -1.3886 + 7805TIP3 OH278806 9.749 5.890 7.934 0.5403 -0.0842 0.2948 + 7805TIP3 H178807 9.809 5.850 7.872 0.5857 -5.2598 3.1055 + 7805TIP3 H278808 9.806 5.933 7.998 0.8083 0.7090 -0.4716 + 7806TIP3 OH278809 10.619 10.749 14.388 0.1718 -0.4855 -0.0732 + 7806TIP3 H178810 10.661 10.697 14.457 0.1420 0.5824 0.7843 + 7806TIP3 H278811 10.646 10.708 14.306 0.3022 -1.7168 0.5756 + 7807TIP3 OH278812 8.247 10.212 9.162 -0.3604 -0.5277 -0.0837 + 7807TIP3 H178813 8.324 10.178 9.116 0.3293 -1.0820 1.4290 + 7807TIP3 H278814 8.190 10.135 9.174 -0.8554 -0.2517 -0.5799 + 7808TIP3 OH278815 1.682 4.516 7.786 0.7793 0.0732 0.0892 + 7808TIP3 H178816 1.697 4.423 7.804 -1.5752 -0.0518 1.7694 + 7808TIP3 H278817 1.644 4.551 7.866 -0.1657 2.0472 -1.1311 + 7809TIP3 OH278818 6.508 9.458 11.198 -1.0828 -0.3489 -0.3878 + 7809TIP3 H178819 6.478 9.529 11.141 -0.0203 -0.2148 -0.8036 + 7809TIP3 H278820 6.585 9.422 11.154 -1.7189 -1.9013 -0.2733 + 7810TIP3 OH278821 10.314 3.361 7.816 0.7071 0.6274 -0.1012 + 7810TIP3 H178822 10.352 3.427 7.758 0.0993 0.2003 -1.0307 + 7810TIP3 H278823 10.368 3.283 7.802 1.8347 1.0882 1.4949 + 7811TIP3 OH278824 10.255 5.084 12.119 -0.0387 0.8250 0.0590 + 7811TIP3 H178825 10.287 5.069 12.030 -0.6283 0.0259 -0.0373 + 7811TIP3 H278826 10.171 5.038 12.122 0.6841 -0.5006 1.4942 + 7812TIP3 OH278827 9.463 4.533 14.838 0.2057 0.5319 0.1708 + 7812TIP3 H178828 9.436 4.604 14.781 2.1808 -0.6862 -2.5183 + 7812TIP3 H278829 9.391 4.470 14.833 0.5891 0.1555 -1.6693 + 7813TIP3 OH278830 2.168 7.057 11.677 -0.1544 -0.1862 -0.0779 + 7813TIP3 H178831 2.211 6.980 11.641 1.0826 -0.5849 2.0380 + 7813TIP3 H278832 2.190 7.128 11.617 2.6881 -0.5915 0.3188 + 7814TIP3 OH278833 10.994 9.529 13.317 -0.3912 0.2077 0.2126 + 7814TIP3 H178834 11.054 9.576 13.259 1.7213 -1.2376 1.1202 + 7814TIP3 H278835 10.907 9.556 13.288 0.6496 3.9114 0.1223 + 7815TIP3 OH278836 2.028 10.107 10.826 -0.1463 0.3228 0.0263 + 7815TIP3 H178837 2.066 10.036 10.775 -0.9102 0.1134 -0.2564 + 7815TIP3 H278838 2.085 10.115 10.902 1.2358 0.8867 -1.0158 + 7816TIP3 OH278839 0.271 2.544 10.073 -0.3898 -0.0922 0.2028 + 7816TIP3 H178840 0.214 2.470 10.052 -0.8418 0.2934 0.0397 + 7816TIP3 H278841 0.236 2.580 10.154 -0.4056 0.1701 0.0833 + 7817TIP3 OH278842 6.356 2.833 9.895 -0.7853 -0.7680 0.7804 + 7817TIP3 H178843 6.423 2.823 9.963 0.5367 3.1525 0.3316 + 7817TIP3 H278844 6.314 2.917 9.915 0.2119 1.0500 -3.5163 + 7818TIP3 OH278845 3.372 1.279 13.872 -0.0057 0.2750 0.3112 + 7818TIP3 H178846 3.326 1.304 13.953 -1.1638 -1.8018 0.3640 + 7818TIP3 H278847 3.304 1.277 13.806 0.7172 0.7532 -0.4619 + 7819TIP3 OH278848 10.412 2.628 14.916 -0.1719 -0.4835 0.2527 + 7819TIP3 H178849 10.406 2.721 14.935 1.3497 -0.7339 2.2190 + 7819TIP3 H278850 10.325 2.593 14.935 -0.8720 0.5440 -0.8883 + 7820TIP3 OH278851 7.703 1.984 11.428 -0.2555 -0.1036 -0.6569 + 7820TIP3 H178852 7.711 1.980 11.333 0.3579 0.2113 -0.6217 + 7820TIP3 H278853 7.791 1.965 11.461 -0.1062 1.2932 -0.1932 + 7821TIP3 OH278854 4.769 11.224 14.792 0.1511 0.4337 0.3271 + 7821TIP3 H178855 4.795 11.294 14.732 -0.5374 1.2539 0.9719 + 7821TIP3 H278856 4.831 11.230 14.865 0.0837 0.3717 0.3892 + 7822TIP3 OH278857 11.404 10.072 10.243 -0.0458 0.1525 -0.5911 + 7822TIP3 H178858 11.346 10.087 10.169 -1.6021 -0.4794 0.4512 + 7822TIP3 H278859 11.347 10.074 10.320 1.3032 -0.5327 0.4846 + 7823TIP3 OH278860 4.925 5.646 14.506 0.5358 0.1165 0.4821 + 7823TIP3 H178861 4.881 5.604 14.432 0.9421 1.6947 -0.7110 + 7823TIP3 H278862 5.017 5.623 14.496 0.3535 -1.2912 1.6720 + 7824TIP3 OH278863 9.909 11.393 9.584 0.2078 0.1333 0.0452 + 7824TIP3 H178864 9.829 11.397 9.531 0.6200 -0.0360 -0.6090 + 7824TIP3 H278865 9.952 11.478 9.568 0.4287 0.0051 -0.0452 + 7825TIP3 OH278866 0.148 11.488 8.854 -0.5915 -0.0518 0.6524 + 7825TIP3 H178867 0.083 11.460 8.790 0.0555 0.0513 -0.0683 + 7825TIP3 H278868 0.227 11.503 8.802 -0.0135 -0.1131 1.5015 + 7826TIP3 OH278869 9.092 1.740 8.329 0.4926 0.3320 -0.0285 + 7826TIP3 H178870 9.155 1.800 8.368 0.9640 -0.1383 -0.0492 + 7826TIP3 H278871 9.139 1.701 8.255 0.2019 -0.0714 -0.0050 + 7827TIP3 OH278872 3.562 0.474 14.084 0.1606 -0.1014 0.7164 + 7827TIP3 H178873 3.471 0.497 14.064 0.2000 -1.4105 -1.1737 + 7827TIP3 H278874 3.555 0.405 14.150 -0.3114 -1.2731 -0.5197 + 7828TIP3 OH278875 8.464 8.180 13.706 0.2252 -0.3127 1.0919 + 7828TIP3 H178876 8.454 8.112 13.639 0.8518 1.2785 -0.6865 + 7828TIP3 H278877 8.376 8.216 13.717 -0.0890 -1.2671 1.9669 + 7829TIP3 OH278878 0.241 2.618 14.225 -0.5730 0.3770 -0.1132 + 7829TIP3 H178879 0.279 2.650 14.143 -0.9060 -0.5126 -0.6244 + 7829TIP3 H278880 0.170 2.560 14.198 0.2268 -1.0625 0.7743 + 7830TIP3 OH278881 7.042 2.287 10.579 0.1230 0.7727 -0.2544 + 7830TIP3 H178882 7.072 2.304 10.489 0.3593 0.1077 -0.3056 + 7830TIP3 H278883 6.987 2.362 10.600 -0.3906 0.6694 -1.1633 + 7831TIP3 OH278884 0.509 7.594 13.820 -0.1441 -0.1308 -0.0154 + 7831TIP3 H178885 0.522 7.636 13.735 0.4122 0.3172 0.2918 + 7831TIP3 H278886 0.415 7.602 13.836 -0.4306 -1.0864 -1.0346 + 7832TIP3 OH278887 6.690 7.191 15.863 0.3623 -0.7698 -0.5318 + 7832TIP3 H178888 6.677 7.193 15.958 0.1427 -0.5407 -0.5670 + 7832TIP3 H278889 6.772 7.142 15.851 1.8813 1.4646 -0.0478 + 7833TIP3 OH278890 1.738 4.344 12.911 -0.0635 0.0176 -0.1289 + 7833TIP3 H178891 1.739 4.310 13.000 -1.0097 -2.9415 -1.1318 + 7833TIP3 H278892 1.686 4.281 12.862 -1.6822 2.8180 -2.3296 + 7834TIP3 OH278893 3.635 2.827 14.291 0.4516 -0.5032 -0.5913 + 7834TIP3 H178894 3.717 2.779 14.291 0.6999 -0.1068 -2.0435 + 7834TIP3 H278895 3.660 2.919 14.283 -0.0335 -0.0764 1.7922 + 7835TIP3 OH278896 5.923 9.581 9.035 0.4120 0.3208 -0.3715 + 7835TIP3 H178897 5.855 9.518 9.014 -2.1409 3.1114 -1.2350 + 7835TIP3 H278898 5.957 9.610 8.950 0.1086 1.5020 -0.1111 + 7836TIP3 OH278899 3.300 9.043 11.370 -0.1751 -0.1503 0.1590 + 7836TIP3 H178900 3.284 9.112 11.435 -0.3218 -0.1982 0.1756 + 7836TIP3 H278901 3.366 9.079 11.312 -1.2642 0.5571 -0.6711 + 7837TIP3 OH278902 5.376 10.934 9.428 -0.4770 -0.6674 -0.4284 + 7837TIP3 H178903 5.287 10.964 9.409 -0.0904 -0.4967 -2.1615 + 7837TIP3 H278904 5.373 10.903 9.519 -1.6058 1.9653 0.5510 + 7838TIP3 OH278905 2.991 4.414 11.428 -0.2252 -0.2496 -0.3121 + 7838TIP3 H178906 3.045 4.486 11.460 1.6919 -1.6009 -0.3507 + 7838TIP3 H278907 2.972 4.362 11.506 0.0823 -0.7519 -0.5636 + 7839TIP3 OH278908 7.628 9.017 13.172 0.0315 0.1001 0.0123 + 7839TIP3 H178909 7.646 8.928 13.203 -0.9896 0.4054 1.6225 + 7839TIP3 H278910 7.677 9.073 13.232 -1.1703 0.6830 0.4824 + 7840TIP3 OH278911 10.778 10.122 11.684 0.1621 0.3461 0.7254 + 7840TIP3 H178912 10.814 10.089 11.766 -0.4336 -0.0824 0.8222 + 7840TIP3 H278913 10.702 10.174 11.710 0.3098 0.6855 0.4838 + 7841TIP3 OH278914 5.302 7.913 12.742 0.2273 -0.7404 0.7660 + 7841TIP3 H178915 5.353 7.920 12.823 -0.1867 0.3375 0.9513 + 7841TIP3 H278916 5.279 7.820 12.736 -0.7916 -0.6384 2.5540 + 7842TIP3 OH278917 2.943 1.544 11.373 -0.0028 0.2946 0.1291 + 7842TIP3 H178918 3.006 1.561 11.443 -0.9498 -0.7988 1.2953 + 7842TIP3 H278919 2.894 1.625 11.365 0.8355 0.7973 -0.0494 + 7843TIP3 OH278920 8.343 8.649 13.147 0.1254 -0.1572 0.3128 + 7843TIP3 H178921 8.336 8.584 13.217 -1.3889 -0.4416 -0.0571 + 7843TIP3 H278922 8.397 8.719 13.184 0.1048 -0.7123 1.4387 + 7844TIP3 OH278923 10.595 8.187 11.330 0.1106 0.0056 0.1413 + 7844TIP3 H178924 10.651 8.235 11.269 1.0011 -0.3703 0.6410 + 7844TIP3 H278925 10.560 8.255 11.388 -1.2199 0.4443 -1.1181 + 7845TIP3 OH278926 10.855 3.609 7.244 0.1188 -0.0717 -0.0896 + 7845TIP3 H178927 10.830 3.695 7.210 0.0972 -0.0793 -0.0925 + 7845TIP3 H278928 10.895 3.565 7.168 2.4976 0.8745 0.5071 + 7846TIP3 OH278929 0.512 7.167 12.998 0.0709 0.1377 0.1565 + 7846TIP3 H178930 0.548 7.255 12.994 -0.3663 0.4716 2.4866 + 7846TIP3 H278931 0.426 7.174 12.956 -0.3171 1.0453 1.0577 + 7847TIP3 OH278932 7.829 9.813 11.086 -0.0001 -0.3762 0.1050 + 7847TIP3 H178933 7.841 9.736 11.031 0.7287 1.0135 -1.7907 + 7847TIP3 H278934 7.813 9.885 11.024 -2.7168 0.6974 1.8437 + 7848TIP3 OH278935 10.159 5.397 14.229 0.3966 -0.0408 -0.0363 + 7848TIP3 H178936 10.144 5.339 14.304 0.5565 -1.1751 -0.8614 + 7848TIP3 H278937 10.254 5.402 14.222 0.3844 -0.6102 -0.6647 + 7849TIP3 OH278938 0.647 3.136 13.013 0.3630 0.1989 0.2418 + 7849TIP3 H178939 0.668 3.226 13.039 -1.1740 0.2594 1.3827 + 7849TIP3 H278940 0.603 3.146 12.928 0.2034 0.5146 0.3600 + 7850TIP3 OH278941 8.890 3.855 9.712 0.2338 0.1560 0.1254 + 7850TIP3 H178942 8.814 3.799 9.697 0.1227 0.6426 -1.3062 + 7850TIP3 H278943 8.938 3.813 9.784 -0.2929 -1.2934 -0.3418 + 7851TIP3 OH278944 0.025 10.885 11.955 0.3604 -0.2310 -0.2665 + 7851TIP3 H178945 0.068 10.804 11.925 -1.2813 -0.0497 -3.5509 + 7851TIP3 H278946 0.097 10.938 11.989 2.8082 -0.3739 -4.4554 + 7852TIP3 OH278947 11.216 8.191 8.281 0.0492 0.5510 0.5141 + 7852TIP3 H178948 11.213 8.279 8.318 -1.5609 0.5737 0.4099 + 7852TIP3 H278949 11.140 8.147 8.320 0.9030 -0.8390 0.6678 + 7853TIP3 OH278950 3.152 1.927 9.425 0.3303 0.0434 -0.3365 + 7853TIP3 H178951 3.057 1.933 9.434 0.1393 -0.9205 -1.3632 + 7853TIP3 H278952 3.178 1.859 9.487 -0.0109 -1.4492 -1.7596 + 7854TIP3 OH278953 7.797 11.045 10.403 0.2330 -0.7774 -0.1183 + 7854TIP3 H178954 7.740 11.064 10.328 2.6180 -0.3196 -1.9363 + 7854TIP3 H278955 7.825 11.132 10.433 -1.2688 -0.9177 1.8578 + 7855TIP3 OH278956 9.475 4.386 14.370 -0.3855 -0.5377 -0.4122 + 7855TIP3 H178957 9.462 4.298 14.335 1.4005 -1.1488 0.2909 + 7855TIP3 H278958 9.551 4.420 14.322 0.3641 -0.3116 0.8666 + 7856TIP3 OH278959 9.701 4.184 10.035 -0.0754 -0.4240 -0.0044 + 7856TIP3 H178960 9.650 4.260 10.008 -0.7835 -1.1935 -0.8989 + 7856TIP3 H278961 9.661 4.110 9.988 -0.8228 -1.7161 2.4779 + 7857TIP3 OH278962 11.079 2.682 13.415 -0.0951 0.1882 -0.2749 + 7857TIP3 H178963 11.145 2.673 13.483 -0.4296 -1.3788 -0.1184 + 7857TIP3 H278964 11.124 2.659 13.334 -0.1037 0.4829 -0.3643 + 7858TIP3 OH278965 10.366 11.237 13.522 -0.6220 0.0212 -0.2958 + 7858TIP3 H178966 10.381 11.272 13.610 2.6034 2.7454 -1.6988 + 7858TIP3 H278967 10.377 11.143 13.532 1.5292 0.4007 1.9838 + 7859TIP3 OH278968 2.360 1.766 9.054 0.4508 0.0421 -0.9141 + 7859TIP3 H178969 2.367 1.708 8.979 -2.2930 -2.1099 0.3106 + 7859TIP3 H278970 2.295 1.832 9.028 -1.4098 -1.3925 -0.1874 + 7860TIP3 OH278971 2.112 11.501 12.010 -0.5222 -0.0481 -0.3095 + 7860TIP3 H178972 2.193 11.496 12.061 0.1550 0.8349 -1.2616 + 7860TIP3 H278973 2.087 11.409 11.996 -0.3327 -0.3167 0.9585 + 7861TIP3 OH278974 6.129 7.157 12.810 0.4011 -0.3619 -0.3315 + 7861TIP3 H178975 6.106 7.155 12.903 -0.5268 0.6359 -0.5051 + 7861TIP3 H278976 6.202 7.218 12.804 1.4162 -1.5172 -0.1033 + 7862TIP3 OH278977 4.276 0.109 15.523 -0.3443 -0.0358 -0.5021 + 7862TIP3 H178978 4.224 0.189 15.533 2.0849 1.4522 1.2121 + 7862TIP3 H278979 4.224 0.041 15.567 -1.5878 0.9732 -0.3364 + 7863TIP3 OH278980 1.210 5.860 11.347 0.2854 0.3507 0.3796 + 7863TIP3 H178981 1.163 5.905 11.418 -0.8183 -0.9702 0.5351 + 7863TIP3 H278982 1.267 5.797 11.392 2.0290 1.7161 0.1773 + 7864TIP3 OH278983 7.618 7.561 12.534 -0.3816 0.2441 -0.4161 + 7864TIP3 H178984 7.604 7.588 12.625 1.2094 0.1242 -0.1060 + 7864TIP3 H278985 7.637 7.643 12.488 -1.0113 0.2827 -0.6217 + 7865TIP3 OH278986 10.422 1.389 12.276 -0.2087 1.0892 -0.4398 + 7865TIP3 H178987 10.480 1.349 12.342 -0.7249 -2.0696 -1.7029 + 7865TIP3 H278988 10.336 1.392 12.319 -0.0398 1.4682 -0.1190 + 7866TIP3 OH278989 10.514 2.561 7.933 -0.5915 -0.3355 0.6082 + 7866TIP3 H178990 10.422 2.582 7.949 -0.6757 0.4339 -0.7472 + 7866TIP3 H278991 10.553 2.643 7.904 0.9972 -0.1647 2.9338 + 7867TIP3 OH278992 6.925 9.894 11.685 0.1896 -0.4584 0.3135 + 7867TIP3 H178993 6.978 9.925 11.758 1.0372 0.1113 -0.5209 + 7867TIP3 H278994 6.972 9.923 11.607 -0.7529 -0.9534 -0.4638 + 7868TIP3 OH278995 6.899 6.264 15.396 -0.0144 -0.3370 0.2709 + 7868TIP3 H178996 6.904 6.204 15.471 -0.6561 -1.3092 -0.4389 + 7868TIP3 H278997 6.989 6.271 15.365 0.7666 2.1800 2.6742 + 7869TIP3 OH278998 7.880 0.497 13.534 0.2763 0.1728 0.0889 + 7869TIP3 H178999 7.825 0.431 13.578 0.9360 -1.0570 -0.8740 + 7869TIP3 H279000 7.819 0.568 13.514 -0.7231 -0.6366 0.1329 + 7870TIP3 OH279001 1.887 0.254 9.403 -0.6545 0.1715 0.2867 + 7870TIP3 H179002 1.831 0.266 9.480 -0.5778 -0.9579 0.5350 + 7870TIP3 H279003 1.877 0.162 9.381 1.4217 -0.1718 0.5785 + 7871TIP3 OH279004 2.683 11.205 14.629 -0.0877 -0.3435 0.2267 + 7871TIP3 H179005 2.776 11.214 14.611 -0.2640 1.0596 -0.1142 + 7871TIP3 H279006 2.664 11.274 14.693 -0.7398 -1.1476 0.9211 + 7872TIP3 OH279007 11.567 0.933 9.730 -0.0006 -0.2245 -0.2161 + 7872TIP3 H179008 11.603 0.990 9.662 -0.2518 0.5731 0.3100 + 7872TIP3 H279009 11.642 0.913 9.786 -0.0696 0.2227 0.0374 + 7873TIP3 OH279010 2.669 8.697 9.852 -0.2836 -0.0615 0.5200 + 7873TIP3 H179011 2.758 8.732 9.847 -0.0063 -0.9044 -1.1985 + 7873TIP3 H279012 2.618 8.753 9.794 -0.2288 -1.3258 -0.7921 + 7874TIP3 OH279013 6.175 10.752 9.540 0.1085 -0.4638 -0.5942 + 7874TIP3 H179014 6.100 10.728 9.594 0.9661 -1.1891 0.3086 + 7874TIP3 H279015 6.225 10.671 9.530 0.8224 0.0257 -1.1125 + 7875TIP3 OH279016 5.224 1.830 8.754 0.5274 -0.3923 -0.5127 + 7875TIP3 H179017 5.234 1.872 8.840 1.2212 0.8522 -1.1789 + 7875TIP3 H279018 5.144 1.778 8.762 -1.7383 2.8723 -0.3404 + 7876TIP3 OH279019 1.612 3.490 11.993 0.4957 0.0174 -0.2318 + 7876TIP3 H179020 1.528 3.534 12.000 0.1158 -0.4273 -1.7617 + 7876TIP3 H279021 1.616 3.433 12.070 -1.2417 -1.0119 -0.8556 + 7877TIP3 OH279022 5.980 10.943 12.469 0.0640 -0.0817 -0.4101 + 7877TIP3 H179023 5.917 10.934 12.540 -0.2859 0.5660 -0.6333 + 7877TIP3 H279024 6.061 10.907 12.505 -0.0424 0.4679 0.4199 + 7878TIP3 OH279025 0.328 9.337 15.421 -0.0997 0.2549 -0.2093 + 7878TIP3 H179026 0.363 9.374 15.502 0.3506 0.7522 -0.6218 + 7878TIP3 H279027 0.399 9.283 15.386 -0.5599 -0.5682 0.1075 + 7879TIP3 OH279028 4.013 8.500 14.693 0.0015 -0.1354 0.5332 + 7879TIP3 H179029 4.039 8.416 14.654 -1.1924 -0.5893 0.6581 + 7879TIP3 H279030 4.095 8.549 14.702 0.6928 -1.2025 0.2550 + 7880TIP3 OH279031 4.680 2.554 14.065 0.3202 0.2035 -0.2248 + 7880TIP3 H179032 4.642 2.493 14.002 1.4317 -0.7683 0.0210 + 7880TIP3 H279033 4.647 2.640 14.038 0.2221 -0.2788 -1.7094 + 7881TIP3 OH279034 7.975 6.495 8.194 -0.0391 0.1061 -0.0451 + 7881TIP3 H179035 8.037 6.514 8.123 2.8254 -0.6873 2.0291 + 7881TIP3 H279036 7.965 6.400 8.192 -0.8194 0.1847 -0.0479 + 7882TIP3 OH279037 10.547 4.940 12.288 -0.0736 0.4389 -0.0419 + 7882TIP3 H179038 10.584 4.893 12.362 -1.1278 -0.2595 0.0579 + 7882TIP3 H279039 10.468 4.982 12.322 -0.6650 -0.0280 -0.7861 + 7883TIP3 OH279040 7.321 0.138 15.388 -0.2555 0.5440 -0.1330 + 7883TIP3 H179041 7.253 0.138 15.321 -0.6911 -0.1410 0.2814 + 7883TIP3 H279042 7.397 0.100 15.345 0.0046 1.7071 -0.7213 + 7884TIP3 OH279043 2.734 1.816 9.805 -0.1557 0.1558 -0.1381 + 7884TIP3 H179044 2.714 1.722 9.796 0.8546 -0.2388 1.3922 + 7884TIP3 H279045 2.824 1.818 9.838 -0.1064 1.6873 -0.3199 + 7885TIP3 OH279046 11.453 4.921 8.100 0.3356 -0.7478 0.3515 + 7885TIP3 H179047 11.416 4.967 8.025 0.1232 0.1593 0.9815 + 7885TIP3 H279048 11.449 4.986 8.171 2.5919 -0.8012 0.5994 + 7886TIP3 OH279049 1.368 2.737 13.049 -0.2622 -0.5674 0.0880 + 7886TIP3 H179050 1.386 2.644 13.041 -0.1620 -0.4722 -0.9324 + 7886TIP3 H279051 1.273 2.742 13.066 -0.0621 -0.8898 1.4293 + 7887TIP3 OH279052 9.443 6.968 11.923 0.3691 -0.5431 0.0791 + 7887TIP3 H179053 9.439 6.988 11.829 -1.6264 1.4192 0.4840 + 7887TIP3 H279054 9.364 6.915 11.939 -0.5486 1.0036 0.9609 + 7888TIP3 OH279055 6.921 3.711 9.291 0.0258 -0.4111 -0.1542 + 7888TIP3 H179056 7.000 3.715 9.344 -0.0215 1.8420 -0.1517 + 7888TIP3 H279057 6.861 3.655 9.341 1.2121 -1.2359 0.3798 + 7889TIP3 OH279058 8.778 5.640 11.992 0.0745 -0.4121 0.2837 + 7889TIP3 H179059 8.770 5.576 11.922 -2.3252 0.1207 0.0170 + 7889TIP3 H279060 8.872 5.659 11.996 0.3419 -0.8440 -2.4166 + 7890TIP3 OH279061 3.542 5.319 14.441 -0.5121 -0.7690 -0.2059 + 7890TIP3 H179062 3.561 5.225 14.447 -0.3388 -0.6436 2.3471 + 7890TIP3 H279063 3.448 5.326 14.458 -0.2283 -0.4100 1.4165 + 7891TIP3 OH279064 2.278 11.283 12.487 -0.4013 0.0925 -0.3696 + 7891TIP3 H179065 2.343 11.348 12.460 -0.1451 0.5726 1.2583 + 7891TIP3 H279066 2.217 11.278 12.414 1.4436 -0.3758 -1.9573 + 7892TIP3 OH279067 5.855 10.677 11.176 -0.8345 -0.0719 0.3634 + 7892TIP3 H179068 5.930 10.726 11.211 -0.8329 -0.0872 0.3824 + 7892TIP3 H279069 5.811 10.739 11.117 1.0254 -1.0597 -2.2205 + 7893TIP3 OH279070 6.731 11.420 14.714 -0.1232 0.4184 0.2941 + 7893TIP3 H179071 6.782 11.480 14.658 -1.6505 1.1263 -0.3854 + 7893TIP3 H279072 6.648 11.409 14.668 -0.8424 -0.2108 1.6859 + 7894TIP3 OH279073 3.273 0.579 11.505 -0.1529 0.4919 -0.3488 + 7894TIP3 H179074 3.300 0.638 11.575 -1.4296 0.1846 0.4577 + 7894TIP3 H279075 3.308 0.617 11.425 -0.0545 1.7543 0.2775 + 7895TIP3 OH279076 6.421 8.629 9.416 -0.0291 -0.2308 0.4151 + 7895TIP3 H179077 6.396 8.682 9.491 -0.5137 0.0378 0.0717 + 7895TIP3 H279078 6.516 8.618 9.424 0.3006 1.7997 -0.2040 + 7896TIP3 OH279079 1.377 1.621 9.423 0.3422 0.1591 0.3481 + 7896TIP3 H179080 1.353 1.585 9.508 -2.2201 -0.1556 -0.4212 + 7896TIP3 H279081 1.447 1.563 9.392 1.7149 0.6109 2.4070 + 7897TIP3 OH279082 5.659 9.909 13.812 0.1513 -0.3666 0.1559 + 7897TIP3 H179083 5.646 10.004 13.805 -1.8908 -0.5568 0.5456 + 7897TIP3 H279084 5.654 9.891 13.906 -1.5590 -1.0588 -0.0311 + 7898TIP3 OH279085 7.270 2.728 9.317 -0.2704 -0.1115 -0.3091 + 7898TIP3 H179086 7.352 2.748 9.363 -1.1312 -0.3769 1.4327 + 7898TIP3 H279087 7.231 2.656 9.367 -1.9961 0.6037 -0.5421 + 7899TIP3 OH279088 7.707 5.862 10.964 0.6675 0.0476 -0.0072 + 7899TIP3 H179089 7.792 5.818 10.971 1.6861 2.0532 1.2347 + 7899TIP3 H279090 7.688 5.891 11.054 -1.6924 -0.9064 -0.1172 + 7900TIP3 OH279091 1.188 11.317 9.740 -0.2766 0.1226 -0.0113 + 7900TIP3 H179092 1.236 11.244 9.779 1.9846 1.9768 0.8917 + 7900TIP3 H279093 1.102 11.314 9.781 -1.0708 -3.2577 -1.5957 + 7901TIP3 OH279094 5.319 1.250 9.250 -0.2108 -0.3534 -0.0133 + 7901TIP3 H179095 5.372 1.329 9.234 -1.3385 0.5978 0.7889 + 7901TIP3 H279096 5.240 1.264 9.199 -0.3192 -1.0835 -0.0471 + 7902TIP3 OH279097 5.317 9.587 8.829 -0.4231 0.0813 0.2282 + 7902TIP3 H179098 5.246 9.650 8.816 0.0820 0.5308 -0.4024 + 7902TIP3 H279099 5.275 9.514 8.874 -0.9859 0.9466 1.1885 + 7903TIP3 OH279100 7.823 4.050 10.052 -0.6151 0.0328 0.2291 + 7903TIP3 H179101 7.885 3.992 10.096 0.2001 0.6416 -0.0908 + 7903TIP3 H279102 7.836 4.031 9.959 1.0138 1.9957 -0.0176 + 7904TIP3 OH279103 8.283 3.460 12.445 -0.1566 0.2135 -0.1512 + 7904TIP3 H179104 8.378 3.468 12.458 -0.2006 0.5162 -0.0140 + 7904TIP3 H279105 8.256 3.396 12.511 -0.2695 1.2169 0.8011 + 7905TIP3 OH279106 2.490 1.079 9.076 -0.0957 0.0189 0.2473 + 7905TIP3 H179107 2.421 1.090 9.142 -0.5927 2.8225 -0.6019 + 7905TIP3 H279108 2.566 1.124 9.112 0.4417 -0.6961 0.0153 + 7906TIP3 OH279109 8.752 10.146 13.467 0.1955 0.0427 -0.2142 + 7906TIP3 H179110 8.680 10.170 13.409 -0.1462 -0.9884 -0.2380 + 7906TIP3 H279111 8.792 10.229 13.491 -1.9932 0.7857 1.0921 + 7907TIP3 OH279112 8.096 4.491 8.333 -0.1009 -0.1221 0.1591 + 7907TIP3 H179113 8.070 4.581 8.352 0.3371 -0.1081 0.7226 + 7907TIP3 H279114 8.191 4.491 8.344 0.0881 -0.2983 -1.3420 + 7908TIP3 OH279115 10.809 9.453 10.219 0.0744 -0.8433 0.3490 + 7908TIP3 H179116 10.718 9.481 10.227 0.4285 0.2438 0.8323 + 7908TIP3 H279117 10.809 9.361 10.244 -1.4116 -1.8464 -2.8495 + 7909TIP3 OH279118 1.573 11.360 10.220 -0.5256 0.2992 0.5909 + 7909TIP3 H179119 1.570 11.382 10.127 -1.2840 -0.5720 0.3935 + 7909TIP3 H279120 1.496 11.403 10.257 -0.3785 0.4147 0.7622 + 7910TIP3 OH279121 3.800 3.339 9.396 0.1130 -0.1513 -0.6647 + 7910TIP3 H179122 3.762 3.284 9.327 -0.7684 -1.5578 0.8767 + 7910TIP3 H279123 3.855 3.280 9.447 0.2197 0.7007 0.2481 + 7911TIP3 OH279124 11.157 0.279 8.613 0.2026 0.6443 -0.1547 + 7911TIP3 H179125 11.079 0.316 8.653 -0.2285 0.0008 -0.3873 + 7911TIP3 H279126 11.223 0.348 8.621 -0.0675 0.7852 1.0275 + 7912TIP3 OH279127 3.354 2.232 15.406 0.1362 0.5196 0.3252 + 7912TIP3 H179128 3.351 2.231 15.310 0.0190 2.3055 0.2769 + 7912TIP3 H279129 3.383 2.144 15.430 -2.6317 -0.9387 -1.2236 + 7913TIP3 OH279130 7.346 2.936 11.663 0.2343 0.8676 0.0702 + 7913TIP3 H179131 7.311 3.004 11.721 -0.0083 0.5233 0.3337 + 7913TIP3 H279132 7.441 2.952 11.662 0.1280 1.5018 -0.2552 + 7914TIP3 OH279133 11.601 11.406 13.042 -0.1355 0.0446 0.2631 + 7914TIP3 H179134 11.570 11.345 12.975 0.9960 -1.0259 0.6685 + 7914TIP3 H279135 11.587 11.360 13.125 2.5181 -0.5702 0.4682 + 7915TIP3 OH279136 3.983 0.486 15.355 -0.1979 -0.8168 0.3765 + 7915TIP3 H179137 4.022 0.455 15.273 -2.3889 -2.3282 -0.1844 + 7915TIP3 H279138 3.890 0.494 15.336 -0.8432 -1.5900 2.8052 + 7916TIP3 OH279139 8.415 2.804 13.789 0.0719 -0.2785 -0.5228 + 7916TIP3 H179140 8.371 2.720 13.806 -1.6698 0.6587 -0.1851 + 7916TIP3 H279141 8.478 2.784 13.720 -1.3225 -1.5895 -1.4982 + 7917TIP3 OH279142 2.060 10.627 10.435 -0.3855 0.1974 0.0701 + 7917TIP3 H179143 2.112 10.702 10.462 -0.4657 -0.4936 2.3746 + 7917TIP3 H279144 2.079 10.559 10.501 -1.5779 -1.2299 -0.9794 + 7918TIP3 OH279145 7.343 1.979 16.240 -0.1489 -0.2117 0.0815 + 7918TIP3 H179146 7.306 2.055 16.195 1.3025 0.3737 -0.1450 + 7918TIP3 H279147 7.433 1.973 16.209 -0.3953 -2.4245 -0.3981 + 7919TIP3 OH279148 0.869 4.689 9.156 -0.0536 0.4734 0.1170 + 7919TIP3 H179149 0.835 4.764 9.204 1.5301 0.3185 1.5817 + 7919TIP3 H279150 0.832 4.613 9.201 0.5014 0.3513 0.3826 + 7920TIP3 OH279151 5.889 2.653 10.550 -0.1022 -0.7323 0.3739 + 7920TIP3 H179152 5.928 2.645 10.637 -1.5782 1.3174 1.3062 + 7920TIP3 H279153 5.866 2.563 10.526 1.2058 -1.4561 1.6513 + 7921TIP3 OH279154 0.277 10.364 12.418 0.5151 0.1659 -0.4846 + 7921TIP3 H179155 0.280 10.270 12.399 1.3615 0.0928 -0.0482 + 7921TIP3 H279156 0.369 10.391 12.417 0.3213 0.8504 0.0653 + 7922TIP3 OH279157 8.430 10.462 8.382 0.6000 0.2261 0.4783 + 7922TIP3 H179158 8.453 10.552 8.408 0.4669 0.3571 0.1544 + 7922TIP3 H279159 8.497 10.407 8.421 -1.5351 -0.0228 4.2966 + 7923TIP3 OH279160 10.828 11.428 11.040 0.0654 -0.0658 0.0164 + 7923TIP3 H179161 10.754 11.421 10.980 -0.0861 -0.4203 0.2363 + 7923TIP3 H279162 10.817 11.353 11.100 1.4547 -1.0551 -0.9060 + 7924TIP3 OH279163 2.040 10.085 8.930 -0.6932 -0.1482 -0.7772 + 7924TIP3 H179164 2.016 10.159 8.985 -0.0899 -0.7931 0.3938 + 7924TIP3 H279165 2.126 10.058 8.962 -0.5080 -0.8025 -1.7731 + 7925TIP3 OH279166 11.335 2.293 13.246 -0.3225 0.5260 -0.1268 + 7925TIP3 H179167 11.369 2.237 13.176 -1.2845 0.0752 -0.2520 + 7925TIP3 H279168 11.351 2.243 13.326 0.2883 0.8009 -0.0745 + 7926TIP3 OH279169 9.284 3.196 15.454 -0.3875 -0.5379 0.3705 + 7926TIP3 H179170 9.252 3.133 15.518 -0.3690 -0.4150 0.5026 + 7926TIP3 H279171 9.373 3.217 15.483 -0.6243 0.0441 0.7113 + 7927TIP3 OH279172 9.940 0.440 8.056 -0.1448 -0.0717 -0.3110 + 7927TIP3 H179173 9.986 0.481 7.983 0.4247 0.4549 0.3330 + 7927TIP3 H279174 9.999 0.371 8.087 0.9631 1.5893 1.4948 + 7928TIP3 OH279175 5.972 5.686 14.746 0.5392 -0.3240 -0.1290 + 7928TIP3 H179176 5.954 5.658 14.836 0.9646 1.3374 0.5026 + 7928TIP3 H279177 5.944 5.777 14.743 0.6058 -0.3284 -1.6747 + 7929TIP3 OH279178 1.528 7.447 9.109 -0.6789 -0.5769 -0.1425 + 7929TIP3 H179179 1.524 7.494 9.192 1.3279 -1.5851 0.5855 + 7929TIP3 H279180 1.459 7.381 9.116 -0.1880 -0.9944 0.9737 + 7930TIP3 OH279181 11.281 8.695 15.201 -0.0915 0.3385 0.7833 + 7930TIP3 H179182 11.365 8.656 15.223 -0.6523 -1.3606 0.0776 + 7930TIP3 H279183 11.221 8.665 15.269 -0.0395 1.9966 1.5978 + 7931TIP3 OH279184 8.734 8.155 11.006 0.5484 0.3848 0.2202 + 7931TIP3 H179185 8.777 8.223 11.058 -1.9592 2.2778 -0.0489 + 7931TIP3 H279186 8.648 8.190 10.986 -0.7175 -2.7197 -0.3229 + 7932TIP3 OH279187 6.422 4.649 13.584 -0.5882 -0.4174 0.2587 + 7932TIP3 H179188 6.475 4.675 13.659 -1.2064 0.8006 0.2971 + 7932TIP3 H279189 6.452 4.561 13.563 0.8930 -0.0650 0.7651 + 7933TIP3 OH279190 9.768 6.349 9.658 0.4724 -0.5585 0.1759 + 7933TIP3 H179191 9.737 6.259 9.670 0.1374 -0.4990 -0.2275 + 7933TIP3 H279192 9.747 6.393 9.740 1.2372 -1.0116 0.6294 + 7934TIP3 OH279193 11.659 8.267 11.445 -0.4852 -0.2141 -0.4646 + 7934TIP3 H179194 11.718 8.311 11.383 0.4569 0.3926 0.8251 + 7934TIP3 H279195 11.597 8.335 11.471 1.7829 0.9085 2.5668 + 7935TIP3 OH279196 0.197 4.130 13.523 0.2057 0.2973 -0.0710 + 7935TIP3 H179197 0.163 4.119 13.612 1.4995 -1.9187 0.2068 + 7935TIP3 H279198 0.291 4.139 13.533 0.6423 -2.1693 -1.2890 + 7936TIP3 OH279199 8.567 3.125 12.620 -0.0214 0.0307 -0.2345 + 7936TIP3 H179200 8.539 3.101 12.532 0.9167 -2.5935 0.1012 + 7936TIP3 H279201 8.596 3.043 12.659 -1.4885 0.8826 2.9502 + 7937TIP3 OH279202 9.622 2.709 12.008 0.2228 -0.3600 -0.1386 + 7937TIP3 H179203 9.596 2.801 12.003 0.5648 -0.1982 0.7082 + 7937TIP3 H279204 9.634 2.682 11.918 -1.1642 0.0482 -0.4694 + 7938TIP3 OH279205 1.008 8.029 7.857 -0.1419 -0.3526 0.2555 + 7938TIP3 H179206 1.037 8.031 7.766 0.7313 1.7118 0.5150 + 7938TIP3 H279207 0.935 7.968 7.858 0.3083 -0.9911 -1.6771 + 7939TIP3 OH279208 1.119 4.199 9.184 -0.0784 -0.4364 0.1922 + 7939TIP3 H179209 1.175 4.261 9.137 0.3489 -0.6117 0.4712 + 7939TIP3 H279210 1.173 4.167 9.256 -0.7264 -0.1839 0.8004 + 7940TIP3 OH279211 11.494 7.074 9.053 0.2576 -0.4952 -0.4617 + 7940TIP3 H179212 11.573 7.126 9.066 0.0299 -0.1263 -0.5595 + 7940TIP3 H279213 11.483 7.070 8.958 -0.2960 0.1397 -0.4296 + 7941TIP3 OH279214 5.253 5.110 10.835 0.2817 -0.0024 -0.4269 + 7941TIP3 H179215 5.315 5.040 10.853 0.1454 -0.3900 -1.4179 + 7941TIP3 H279216 5.233 5.148 10.921 1.4783 -0.2079 -0.0542 + 7942TIP3 OH279217 9.755 3.867 11.372 -0.7265 0.5024 0.3008 + 7942TIP3 H179218 9.661 3.874 11.356 -0.6003 -1.1956 -1.5864 + 7942TIP3 H279219 9.788 3.956 11.355 -2.0313 1.3154 1.7451 + 7943TIP3 OH279220 10.785 1.625 8.540 -0.0081 -0.1187 -0.0245 + 7943TIP3 H179221 10.866 1.649 8.495 -0.1318 1.2390 0.4339 + 7943TIP3 H279222 10.795 1.661 8.628 -0.8185 -0.5500 0.2534 + 7944TIP3 OH279223 5.711 6.792 15.076 -0.6104 -0.1052 0.1684 + 7944TIP3 H179224 5.702 6.877 15.032 0.5812 0.0460 0.1704 + 7944TIP3 H279225 5.766 6.810 15.152 -1.1472 -0.7098 0.7138 + 7945TIP3 OH279226 8.402 8.651 11.164 0.1198 0.0640 0.0777 + 7945TIP3 H179227 8.324 8.707 11.165 0.0806 0.0140 -0.1430 + 7945TIP3 H279228 8.465 8.695 11.221 -0.1643 -0.0302 0.4639 + 7946TIP3 OH279229 5.568 5.100 11.481 0.1115 -0.1236 -0.2439 + 7946TIP3 H179230 5.653 5.086 11.438 -0.1891 0.2425 -0.9746 + 7946TIP3 H279231 5.533 5.179 11.441 -0.9275 -0.6964 -0.5129 + 7947TIP3 OH279232 8.009 10.833 9.395 0.0560 0.3743 0.3178 + 7947TIP3 H179233 7.975 10.860 9.309 -1.2928 0.0668 0.7346 + 7947TIP3 H279234 7.982 10.902 9.455 -0.7256 -0.3571 0.8316 + 7948TIP3 OH279235 7.838 7.622 7.273 -0.0308 0.0420 -0.7337 + 7948TIP3 H179236 7.795 7.689 7.222 -1.9324 -0.3150 0.3112 + 7948TIP3 H279237 7.793 7.541 7.250 0.5676 -0.4808 -0.1343 + 7949TIP3 OH279238 4.883 2.268 9.994 0.0936 0.8923 -0.4685 + 7949TIP3 H179239 4.918 2.348 9.954 1.3753 -0.8357 -3.0393 + 7949TIP3 H279240 4.858 2.213 9.920 0.4399 -1.6048 1.1643 + 7950TIP3 OH279241 0.339 8.892 14.592 -0.5936 -0.6310 0.1054 + 7950TIP3 H179242 0.362 8.969 14.541 -0.2600 -0.4730 0.4859 + 7950TIP3 H279243 0.317 8.825 14.527 0.1444 -0.5303 -0.2519 + 7951TIP3 OH279244 10.284 8.220 7.828 -1.2885 0.2756 -0.0181 + 7951TIP3 H179245 10.317 8.286 7.767 -2.3770 0.8571 -0.0022 + 7951TIP3 H279246 10.313 8.136 7.791 0.8948 0.7644 0.4447 + 7952TIP3 OH279247 0.912 5.321 9.572 0.4441 0.3917 0.2559 + 7952TIP3 H179248 0.894 5.384 9.502 3.4418 -0.0236 -1.0189 + 7952TIP3 H279249 0.885 5.366 9.652 -1.0783 1.7280 -0.9255 + 7953TIP3 OH279250 8.972 0.735 10.918 0.0472 0.1043 -0.5362 + 7953TIP3 H179251 9.062 0.736 10.886 0.2616 -0.2613 0.0316 + 7953TIP3 H279252 8.978 0.767 11.008 -0.4096 0.2279 -0.5471 + 7954TIP3 OH279253 8.127 7.867 11.790 0.8379 -0.2187 -0.4563 + 7954TIP3 H179254 8.177 7.810 11.732 0.9959 -0.2510 -0.2902 + 7954TIP3 H279255 8.106 7.812 11.865 1.5556 0.1158 0.0095 + 7955TIP3 OH279256 5.254 7.448 15.094 0.5935 -0.0704 0.0386 + 7955TIP3 H179257 5.252 7.434 15.000 -2.0786 0.5799 -0.0746 + 7955TIP3 H279258 5.178 7.401 15.127 0.6000 0.9875 1.6706 + 7956TIP3 OH279259 5.403 1.004 9.333 -0.2751 -0.2844 0.0765 + 7956TIP3 H179260 5.394 1.099 9.322 1.2674 0.0881 1.6632 + 7956TIP3 H279261 5.337 0.982 9.400 -0.8546 -0.4150 -0.5211 + 7957TIP3 OH279262 5.360 8.797 12.899 0.0477 -0.3141 -0.0826 + 7957TIP3 H179263 5.269 8.786 12.924 -0.2158 1.2785 -0.2508 + 7957TIP3 H279264 5.358 8.797 12.803 0.0113 1.0917 -0.1004 + 7958TIP3 OH279265 10.211 2.583 10.437 0.2209 -0.3714 -0.2442 + 7958TIP3 H179266 10.193 2.650 10.371 -1.2191 -1.8661 -1.4713 + 7958TIP3 H279267 10.138 2.590 10.499 -0.1456 -1.0292 -0.5909 + 7959TIP3 OH279268 9.113 1.578 13.914 -0.0460 0.0076 -0.1487 + 7959TIP3 H179269 9.121 1.655 13.970 -1.6981 1.2292 -1.4651 + 7959TIP3 H279270 9.110 1.614 13.825 1.5343 -1.7853 -0.9951 + 7960TIP3 OH279271 7.320 5.563 10.549 0.3426 0.1473 0.1003 + 7960TIP3 H179272 7.246 5.566 10.609 1.3809 1.2485 1.4035 + 7960TIP3 H279273 7.395 5.539 10.603 1.0104 -0.7276 -1.1390 + 7961TIP3 OH279274 2.081 1.877 10.250 -0.2396 -0.0631 -0.3406 + 7961TIP3 H179275 2.041 1.858 10.165 -1.8175 -0.2094 0.4108 + 7961TIP3 H279276 2.033 1.953 10.283 0.1684 -0.1874 0.5558 + 7962TIP3 OH279277 1.788 10.347 12.275 -0.0759 0.0502 0.3102 + 7962TIP3 H179278 1.834 10.430 12.272 0.8070 -0.4481 -1.2721 + 7962TIP3 H279279 1.696 10.371 12.284 0.1898 1.1861 0.1462 + 7963TIP3 OH279280 5.648 9.465 14.057 0.6374 0.5285 -0.0632 + 7963TIP3 H179281 5.603 9.522 13.994 -0.4510 0.7062 0.8411 + 7963TIP3 H279282 5.579 9.438 14.118 1.6854 0.5135 1.1520 + 7964TIP3 OH279283 7.676 7.417 13.781 0.2845 0.4114 0.3952 + 7964TIP3 H179284 7.613 7.438 13.712 2.2009 0.6607 -1.3730 + 7964TIP3 H279285 7.683 7.497 13.833 -1.4311 0.1120 1.1526 + 7965TIP3 OH279286 0.992 0.909 12.012 0.3691 -0.3568 -0.4478 + 7965TIP3 H179287 1.077 0.895 12.055 -0.1115 -2.7241 -0.0910 + 7965TIP3 H279288 0.977 0.827 11.964 -0.8933 0.7366 -1.9933 + 7966TIP3 OH279289 2.838 7.484 10.936 -0.1599 -0.4368 0.2892 + 7966TIP3 H179290 2.898 7.557 10.926 -0.9661 0.0940 -1.0753 + 7966TIP3 H279291 2.887 7.408 10.904 0.2871 -0.2910 0.6172 + 7967TIP3 OH279292 1.634 0.506 12.255 0.2805 0.2723 0.7006 + 7967TIP3 H179293 1.717 0.487 12.297 0.4936 -0.4575 -0.0431 + 7967TIP3 H279294 1.582 0.548 12.324 1.1344 0.4367 1.2625 + 7968TIP3 OH279295 8.441 3.921 12.342 -0.1198 -0.6078 0.6017 + 7968TIP3 H179296 8.520 3.964 12.374 0.1559 -0.9845 0.4354 + 7968TIP3 H279297 8.412 3.866 12.415 -0.9671 0.4946 1.1370 + 7969TIP3 OH279298 10.309 0.445 13.937 0.1145 -0.6143 0.2495 + 7969TIP3 H179299 10.396 0.480 13.958 0.3660 -0.5961 -0.7799 + 7969TIP3 H279300 10.294 0.471 13.846 -0.5798 -1.4103 0.1280 + 7970TIP3 OH279301 2.320 11.500 10.425 0.3205 0.0442 -0.2266 + 7970TIP3 H179302 2.285 11.548 10.500 -0.1327 0.1154 -0.4798 + 7970TIP3 H279303 2.247 11.445 10.395 0.2567 0.5586 -1.0661 + 7971TIP3 OH279304 5.242 1.670 13.861 -0.6828 -0.3197 -0.6596 + 7971TIP3 H179305 5.231 1.577 13.845 -1.1986 -0.4607 0.4123 + 7971TIP3 H279306 5.198 1.685 13.945 1.4004 0.4444 0.3681 + 7972TIP3 OH279307 7.232 1.727 13.587 0.2883 0.1018 -0.1499 + 7972TIP3 H179308 7.140 1.702 13.595 0.4217 0.1359 2.6321 + 7972TIP3 H279309 7.249 1.727 13.493 -2.1989 -1.1206 -0.6912 + 7973TIP3 OH279310 9.544 4.132 9.642 0.1117 -0.0991 0.0545 + 7973TIP3 H179311 9.545 4.037 9.650 -0.2997 -0.0197 1.4080 + 7973TIP3 H279312 9.451 4.155 9.638 0.2053 0.2514 -0.1698 + 7974TIP3 OH279313 11.268 11.309 11.814 -0.4524 -0.1006 -0.3693 + 7974TIP3 H179314 11.266 11.229 11.866 1.8433 0.6136 0.9734 + 7974TIP3 H279315 11.315 11.372 11.868 -0.6011 1.6223 -2.1217 + 7975TIP3 OH279316 8.075 6.006 6.653 0.0784 0.6634 -0.0281 + 7975TIP3 H179317 8.053 5.955 6.730 -1.5605 0.6826 -0.4614 + 7975TIP3 H279318 8.171 6.007 6.652 0.1276 -0.2127 1.4101 + 7976TIP3 OH279319 8.502 3.531 14.628 0.2919 0.1706 0.1387 + 7976TIP3 H179320 8.597 3.535 14.639 0.5612 0.2472 -1.9549 + 7976TIP3 H279321 8.479 3.443 14.657 1.3223 -0.6312 -1.3861 + 7977TIP3 OH279322 2.494 7.846 9.182 -0.0516 -0.4863 -0.3697 + 7977TIP3 H179323 2.529 7.928 9.148 -0.2366 0.2304 1.0948 + 7977TIP3 H279324 2.405 7.841 9.148 -0.7518 0.9478 1.1245 + 7978TIP3 OH279325 1.172 3.661 8.003 0.6366 -0.1514 0.5813 + 7978TIP3 H179326 1.116 3.723 7.958 0.4483 -0.3919 0.4843 + 7978TIP3 H279327 1.172 3.583 7.947 2.1953 0.3319 -0.1634 + 7979TIP3 OH279328 10.230 4.938 11.721 -0.5376 -0.0707 -0.4270 + 7979TIP3 H179329 10.211 4.852 11.685 -1.0229 0.9948 -2.9165 + 7979TIP3 H279330 10.299 4.922 11.786 -0.7583 -2.3313 -0.6605 + 7980TIP3 OH279331 7.574 2.846 10.227 -0.1267 -0.6776 0.0260 + 7980TIP3 H179332 7.604 2.755 10.231 -0.1596 -0.6457 2.8185 + 7980TIP3 H279333 7.484 2.840 10.193 0.1607 -1.5877 -0.6076 + 7981TIP3 OH279334 7.965 10.837 8.523 0.3224 -0.3403 0.1287 + 7981TIP3 H179335 7.958 10.862 8.615 -2.4977 1.0074 -0.3235 + 7981TIP3 H279336 7.932 10.747 8.520 0.3466 -0.3584 0.4345 + 7982TIP3 OH279337 4.515 10.228 15.345 -0.3636 -0.6006 0.0672 + 7982TIP3 H179338 4.509 10.253 15.437 0.4511 -1.2096 0.3005 + 7982TIP3 H279339 4.474 10.300 15.297 -1.2345 -0.5096 0.9373 + 7983TIP3 OH279340 9.868 5.890 9.186 0.0695 0.0767 0.0305 + 7983TIP3 H179341 9.885 5.907 9.094 0.8060 -1.8666 -0.2364 + 7983TIP3 H279342 9.773 5.884 9.193 -0.1159 2.1409 -0.1995 + 7984TIP3 OH279343 6.061 6.757 15.466 -0.4956 0.5410 -0.2662 + 7984TIP3 H179344 5.995 6.728 15.530 0.3513 -0.8743 0.0245 + 7984TIP3 H279345 6.141 6.767 15.517 0.2993 -1.0079 -1.1066 + 7985TIP3 OH279346 1.959 2.761 10.026 -0.1714 -0.1928 -0.1149 + 7985TIP3 H179347 1.911 2.838 9.997 1.1486 0.8200 0.2666 + 7985TIP3 H279348 1.920 2.738 10.110 -0.7909 -0.1528 -0.3871 + 7986TIP3 OH279349 5.567 2.058 10.390 -0.1091 0.0755 -0.5319 + 7986TIP3 H179350 5.655 2.091 10.372 0.4460 -1.3490 -0.6253 + 7986TIP3 H279351 5.568 2.035 10.483 -1.1639 2.2153 0.0561 + 7987TIP3 OH279352 0.398 8.821 9.327 -0.8271 -0.1926 -0.2853 + 7987TIP3 H179353 0.339 8.892 9.300 -0.8576 0.0384 0.3517 + 7987TIP3 H279354 0.482 8.864 9.341 -1.1902 0.0151 1.5195 + 7988TIP3 OH279355 11.609 7.601 14.662 0.1173 0.3924 -0.0903 + 7988TIP3 H179356 11.674 7.537 14.634 -0.3085 1.1817 -3.2771 + 7988TIP3 H279357 11.612 7.598 14.758 2.3244 -2.0690 -0.1231 + 7989TIP3 OH279358 6.404 0.776 14.007 -0.4646 0.4275 0.1660 + 7989TIP3 H179359 6.359 0.769 14.092 1.0113 0.3318 0.9684 + 7989TIP3 H279360 6.422 0.870 13.998 1.1906 0.2221 0.9707 + 7990TIP3 OH279361 8.338 5.136 11.205 -1.0012 0.1770 -0.2030 + 7990TIP3 H179362 8.399 5.209 11.191 -0.5366 -0.2258 -0.2997 + 7990TIP3 H279363 8.267 5.174 11.257 -0.2094 0.4347 0.7349 + 7991TIP3 OH279364 5.205 0.938 12.853 0.1090 0.5430 0.2506 + 7991TIP3 H179365 5.268 0.982 12.910 0.5017 -1.3403 1.3525 + 7991TIP3 H279366 5.256 0.913 12.776 0.5420 -0.2557 0.7814 + 7992TIP3 OH279367 1.536 10.071 13.288 -0.3261 0.0570 -0.3253 + 7992TIP3 H179368 1.589 10.003 13.248 1.9522 1.7581 -0.4530 + 7992TIP3 H279369 1.524 10.137 13.219 -2.1941 -0.0109 -0.1222 + 7993TIP3 OH279370 8.541 6.341 9.712 -0.5951 -0.2984 0.5498 + 7993TIP3 H179371 8.517 6.432 9.694 0.7181 -0.1445 -0.7055 + 7993TIP3 H279372 8.463 6.291 9.690 -0.7605 0.3942 -0.5604 + 7994TIP3 OH279373 4.253 -0.029 9.442 0.0570 -0.2231 0.8104 + 7994TIP3 H179374 4.185 0.032 9.470 -0.5920 -1.0198 1.0001 + 7994TIP3 H279375 4.334 0.022 9.449 -0.4667 0.6308 0.9128 + 7995TIP3 OH279376 6.979 10.924 16.833 0.4253 0.4526 0.4928 + 7995TIP3 H179377 6.934 10.839 16.837 0.2975 0.3855 -1.4465 + 7995TIP3 H279378 7.044 10.913 16.763 0.8825 1.7412 0.6987 + 7996TIP3 OH279379 1.103 4.103 15.452 0.7787 0.2179 -0.0605 + 7996TIP3 H179380 1.054 4.034 15.408 -0.6544 -0.2037 2.0487 + 7996TIP3 H279381 1.059 4.184 15.425 -0.8846 -0.1243 1.4427 + 7997TIP3 OH279382 0.968 8.617 11.968 -0.5290 -0.2224 0.5041 + 7997TIP3 H179383 1.022 8.587 12.041 -4.8813 -5.9802 2.0638 + 7997TIP3 H279384 0.905 8.677 12.007 -0.0212 0.4644 0.3044 + 7998TIP3 OH279385 8.567 6.102 14.301 0.2729 -0.6605 -0.0979 + 7998TIP3 H179386 8.618 6.123 14.222 -0.1087 -0.9593 -0.4305 + 7998TIP3 H279387 8.631 6.069 14.363 0.8231 0.9351 0.2474 + 7999TIP3 OH279388 4.282 4.170 8.008 -0.2438 0.6815 -0.4094 + 7999TIP3 H179389 4.369 4.193 7.976 -0.9318 2.1457 -1.3609 + 7999TIP3 H279390 4.253 4.100 7.950 0.2355 0.2918 -0.1830 + 8000TIP3 OH279391 5.081 2.923 14.706 0.0937 -1.0419 0.0397 + 8000TIP3 H179392 5.140 2.979 14.656 0.7232 -3.6244 -2.3856 + 8000TIP3 H279393 5.129 2.901 14.785 0.8653 -0.1847 -0.1818 + 8001TIP3 OH279394 9.577 0.409 13.873 -0.1565 0.0739 -0.1580 + 8001TIP3 H179395 9.647 0.449 13.925 -1.2373 2.5974 -0.4736 + 8001TIP3 H279396 9.622 0.365 13.801 1.3339 -2.7701 2.2691 + 8002TIP3 OH279397 6.205 2.260 14.743 -0.2537 -0.5194 0.0395 + 8002TIP3 H179398 6.249 2.275 14.827 -1.0591 -0.9796 0.5504 + 8002TIP3 H279399 6.143 2.189 14.760 -1.9728 0.8090 -0.3907 + 8003TIP3 OH279400 1.377 3.953 13.672 -0.4306 0.4916 0.4847 + 8003TIP3 H179401 1.463 3.989 13.649 -0.4010 1.1274 1.5385 + 8003TIP3 H279402 1.396 3.863 13.701 0.1139 1.1174 2.1921 + 8004TIP3 OH279403 4.375 7.264 15.729 0.1893 -0.4467 -0.0701 + 8004TIP3 H179404 4.313 7.193 15.715 0.8040 -0.9777 -0.1111 + 8004TIP3 H279405 4.451 7.242 15.675 0.2077 0.4655 -0.4404 + 8005TIP3 OH279406 0.276 1.755 10.548 -0.2286 -0.5156 -0.0983 + 8005TIP3 H179407 0.210 1.781 10.612 0.6168 0.1691 0.5258 + 8005TIP3 H279408 0.359 1.773 10.591 0.3655 -0.4023 -1.2466 + 8006TIP3 OH279409 8.344 0.553 14.090 -0.5245 -0.3759 -0.3075 + 8006TIP3 H179410 8.382 0.641 14.086 -0.5823 -0.2851 0.8689 + 8006TIP3 H279411 8.340 0.533 14.183 -0.9014 -1.4648 -0.5478 + 8007TIP3 OH279412 5.286 2.923 13.603 0.2390 -0.4427 -0.0889 + 8007TIP3 H179413 5.268 3.016 13.615 -0.2404 -0.1831 -2.4071 + 8007TIP3 H279414 5.366 2.919 13.552 1.5557 -1.4195 1.9030 + 8008TIP3 OH279415 11.601 2.431 11.299 0.1263 -0.2369 0.4734 + 8008TIP3 H179416 11.510 2.405 11.307 0.4029 -2.1966 -1.7008 + 8008TIP3 H279417 11.650 2.352 11.322 1.3151 0.7321 1.4379 + 8009TIP3 OH279418 2.286 2.340 9.273 0.1249 0.0464 0.3526 + 8009TIP3 H179419 2.234 2.389 9.209 1.0495 0.5100 -0.0634 + 8009TIP3 H279420 2.243 2.254 9.277 -0.5343 0.3400 -0.1440 + 8010TIP3 OH279421 8.678 0.565 15.293 -0.1839 0.1218 0.6203 + 8010TIP3 H179422 8.680 0.486 15.240 1.4658 2.3382 -3.0242 + 8010TIP3 H279423 8.585 0.588 15.300 -0.5549 -1.2485 0.3933 + 8011TIP3 OH279424 10.736 9.220 7.907 0.0587 0.1113 0.1499 + 8011TIP3 H179425 10.738 9.287 7.975 0.2720 -0.9200 1.2012 + 8011TIP3 H279426 10.700 9.143 7.951 -0.4059 -0.3951 -1.0881 + 8012TIP3 OH279427 10.181 7.095 10.640 -0.1414 -0.2068 0.1016 + 8012TIP3 H179428 10.224 7.171 10.679 1.7075 -1.2307 0.1828 + 8012TIP3 H279429 10.100 7.130 10.602 1.5989 2.2331 -1.6741 + 8013TIP3 OH279430 10.598 2.894 7.853 0.3708 -0.1264 0.3961 + 8013TIP3 H179431 10.527 2.956 7.838 -1.6637 -2.3508 0.3043 + 8013TIP3 H279432 10.599 2.840 7.774 2.1234 -0.2513 0.4627 + 8014TIP3 OH279433 7.025 10.741 14.130 0.1770 -0.2126 0.1584 + 8014TIP3 H179434 7.040 10.835 14.135 2.2686 -0.5837 2.7075 + 8014TIP3 H279435 7.112 10.702 14.131 -0.6646 -2.2255 1.0310 + 8015TIP3 OH279436 2.615 10.168 9.266 0.1734 0.0283 0.4097 + 8015TIP3 H179437 2.624 10.254 9.224 -3.4684 0.4591 0.2053 + 8015TIP3 H279438 2.655 10.108 9.203 -1.7054 1.0973 -2.0168 + 8016TIP3 OH279439 9.679 3.556 14.790 -0.5843 0.4087 0.2854 + 8016TIP3 H179440 9.661 3.644 14.822 0.2576 0.8646 -0.4274 + 8016TIP3 H279441 9.623 3.499 14.842 -2.0646 1.4726 -0.0696 + 8017TIP3 OH279442 2.301 10.770 14.662 -0.2342 0.5058 -0.2843 + 8017TIP3 H179443 2.351 10.709 14.608 -0.8741 0.5813 -0.9808 + 8017TIP3 H279444 2.336 10.856 14.638 1.1583 0.3864 1.2158 + 8018TIP3 OH279445 3.845 6.042 13.502 -0.2200 -0.6275 -0.2089 + 8018TIP3 H179446 3.889 6.116 13.460 0.8229 0.5904 2.7700 + 8018TIP3 H279447 3.765 6.078 13.538 0.6870 -0.6622 1.9831 + 8019TIP3 OH279448 6.916 3.766 11.142 -0.4476 0.2999 -0.3206 + 8019TIP3 H179449 6.949 3.853 11.163 0.9805 -0.3409 0.2703 + 8019TIP3 H279450 6.959 3.709 11.206 -1.8021 -0.7647 -0.3225 + 8020TIP3 OH279451 8.946 0.895 8.131 0.4149 0.0952 1.2442 + 8020TIP3 H179452 8.947 0.851 8.216 -0.5938 0.7686 1.6169 + 8020TIP3 H279453 9.005 0.842 8.077 -0.8323 -1.7835 1.6235 + 8021TIP3 OH279454 4.162 9.387 11.295 0.4521 0.0303 0.1762 + 8021TIP3 H179455 4.164 9.426 11.383 -1.2006 0.9066 -0.1462 + 8021TIP3 H279456 4.072 9.355 11.285 0.3398 0.8021 -1.5508 + 8022TIP3 OH279457 5.972 1.719 14.470 0.3034 -0.7811 0.2669 + 8022TIP3 H179458 5.908 1.681 14.530 -0.1413 -1.2219 -0.4687 + 8022TIP3 H279459 5.920 1.750 14.396 0.5232 2.1994 1.2217 + 8023TIP3 OH279460 9.409 8.902 9.705 0.2844 0.4850 -0.5145 + 8023TIP3 H179461 9.337 8.917 9.645 0.5122 1.3171 -0.5988 + 8023TIP3 H279462 9.367 8.873 9.786 -0.0200 -0.6817 -1.0669 + 8024TIP3 OH279463 0.117 1.161 14.908 0.2675 0.2944 0.1132 + 8024TIP3 H179464 0.175 1.127 14.976 1.4707 1.0136 -0.5138 + 8024TIP3 H279465 0.105 1.088 14.848 1.3741 0.4106 -0.2785 + 8025TIP3 OH279466 2.455 11.509 12.469 0.0013 -0.4454 -0.0339 + 8025TIP3 H179467 2.530 11.528 12.525 -0.4051 0.1805 0.3009 + 8025TIP3 H279468 2.402 11.588 12.471 -1.3445 -1.3258 0.7827 + 8026TIP3 OH279469 6.702 0.342 10.489 -0.1154 -0.4023 -0.3337 + 8026TIP3 H179470 6.669 0.256 10.514 0.7470 -0.3700 1.0147 + 8026TIP3 H279471 6.641 0.373 10.422 -1.3810 -1.3543 0.3478 + 8027TIP3 OH279472 6.920 10.744 11.488 0.0068 -0.7123 0.3661 + 8027TIP3 H179473 6.863 10.821 11.480 -1.1069 -1.3685 1.4805 + 8027TIP3 H279474 6.984 10.768 11.555 2.1836 0.6392 -2.0491 + 8028TIP3 OH279475 5.876 8.861 13.823 0.1304 0.4534 0.0036 + 8028TIP3 H179476 5.944 8.795 13.812 -0.2988 -0.3413 1.7279 + 8028TIP3 H279477 5.834 8.868 13.738 2.0590 0.6372 -0.9758 + 8029TIP3 OH279478 5.424 10.390 8.798 0.4447 0.0168 -0.0034 + 8029TIP3 H179479 5.444 10.300 8.770 -0.2645 0.1141 -0.8803 + 8029TIP3 H279480 5.445 10.391 8.891 -0.9366 -1.5148 0.3793 + 8030TIP3 OH279481 1.575 7.110 7.141 -0.4998 0.1276 0.5538 + 8030TIP3 H179482 1.650 7.092 7.198 1.7126 0.1375 -2.1357 + 8030TIP3 H279483 1.537 7.191 7.177 1.4650 0.7447 1.3983 + 8031TIP3 OH279484 8.256 9.684 12.185 0.1569 -0.3908 0.4922 + 8031TIP3 H179485 8.268 9.589 12.177 -0.6453 -0.5743 1.3593 + 8031TIP3 H279486 8.215 9.696 12.270 2.3203 0.9339 1.4271 + 8032TIP3 OH279487 10.134 9.665 11.331 -0.3543 -0.0282 -0.3674 + 8032TIP3 H179488 10.105 9.587 11.378 -0.8122 -1.6554 -3.0930 + 8032TIP3 H279489 10.211 9.694 11.380 -1.4027 -0.8748 1.9566 + 8033TIP3 OH279490 6.644 4.165 13.700 -0.5738 -0.4680 0.4668 + 8033TIP3 H179491 6.554 4.136 13.687 -0.3734 -0.6243 -0.6316 + 8033TIP3 H279492 6.650 4.248 13.654 -0.5316 0.2543 1.7395 + 8034TIP3 OH279493 7.679 3.434 15.202 -0.7235 -0.2510 -0.2196 + 8034TIP3 H179494 7.695 3.525 15.179 -2.1873 0.7254 2.1848 + 8034TIP3 H279495 7.759 3.405 15.245 -0.3303 -0.0311 -0.8030 + 8035TIP3 OH279496 11.010 3.088 10.979 0.3380 -0.4555 0.5884 + 8035TIP3 H179497 11.054 3.157 11.028 0.9638 -1.3790 1.3675 + 8035TIP3 H279498 11.073 3.062 10.911 0.2903 -0.5839 0.5923 + 8036TIP3 OH279499 0.345 8.203 12.034 0.1197 0.0460 -0.6660 + 8036TIP3 H179500 0.434 8.194 12.068 0.3426 -1.4948 -1.5472 + 8036TIP3 H279501 0.297 8.130 12.073 -1.3925 2.0908 1.5355 + 8037TIP3 OH279502 3.795 3.398 12.035 -0.6011 0.2917 -0.3490 + 8037TIP3 H179503 3.868 3.389 11.973 -1.0298 -0.1030 -0.8028 + 8037TIP3 H279504 3.723 3.434 11.983 -0.0782 2.9420 0.5919 + 8038TIP3 OH279505 7.393 5.703 9.712 0.1361 -0.3028 -0.0707 + 8038TIP3 H179506 7.404 5.608 9.715 1.3425 -0.1753 0.1598 + 8038TIP3 H279507 7.371 5.722 9.621 2.9876 -0.5537 -0.9188 + 8039TIP3 OH279508 2.139 6.562 7.535 0.1110 -0.1086 -1.3478 + 8039TIP3 H179509 2.134 6.511 7.616 -2.4335 -0.5930 -1.7138 + 8039TIP3 H279510 2.105 6.648 7.559 0.2582 0.0480 -1.6937 + 8040TIP3 OH279511 11.247 9.435 15.029 0.3084 -0.4676 0.2553 + 8040TIP3 H179512 11.300 9.498 15.078 -0.7964 1.6241 -1.1248 + 8040TIP3 H279513 11.157 9.452 15.058 -0.0593 -1.1400 -0.4622 + 8041TIP3 OH279514 1.661 11.531 15.506 0.4897 0.3029 -0.2902 + 8041TIP3 H179515 1.724 11.567 15.568 0.6219 1.4628 -1.0699 + 8041TIP3 H279516 1.710 11.464 15.458 1.0226 0.9256 -0.6261 + 8042TIP3 OH279517 9.793 6.785 12.183 0.4684 0.1598 -0.2933 + 8042TIP3 H179518 9.885 6.803 12.164 0.2663 -0.5679 -2.1297 + 8042TIP3 H279519 9.748 6.866 12.164 0.5946 0.1870 -0.4785 + 8043TIP3 OH279520 5.493 2.367 9.449 -0.2723 -0.5874 0.1968 + 8043TIP3 H179521 5.567 2.309 9.426 -0.2200 0.0739 -1.4625 + 8043TIP3 H279522 5.533 2.453 9.462 -0.6322 -0.4258 0.2470 + 8044TIP3 OH279523 11.032 10.457 13.176 0.4079 0.1312 -0.3674 + 8044TIP3 H179524 11.041 10.540 13.224 -1.7335 0.2819 -0.1272 + 8044TIP3 H279525 11.079 10.393 13.230 1.0665 0.9491 0.0605 + 8045TIP3 OH279526 1.694 4.390 11.561 0.3040 -0.0899 -0.0430 + 8045TIP3 H179527 1.725 4.402 11.472 0.7365 -0.1555 0.1009 + 8045TIP3 H279528 1.753 4.326 11.600 0.3594 0.2316 0.4128 + 8046TIP3 OH279529 6.399 11.192 12.232 -0.2628 -0.1595 0.4742 + 8046TIP3 H179530 6.375 11.108 12.194 0.0467 -0.5698 1.1788 + 8046TIP3 H279531 6.479 11.175 12.281 1.6100 1.1926 -1.8960 + 8047TIP3 OH279532 8.090 3.989 9.177 0.0078 -0.3585 -0.0412 + 8047TIP3 H179533 8.126 3.904 9.151 -1.8564 -1.0422 -0.5644 + 8047TIP3 H279534 8.062 3.977 9.267 -0.0602 -0.2245 -0.0445 + 8048TIP3 OH279535 9.264 8.880 14.737 0.4912 0.2032 -0.2808 + 8048TIP3 H179536 9.232 8.836 14.658 1.2535 -0.9244 0.0176 + 8048TIP3 H279537 9.359 8.878 14.729 0.6571 -1.2587 1.3133 + 8049TIP3 OH279538 8.560 1.255 14.187 -0.3340 -0.1043 0.6533 + 8049TIP3 H179539 8.597 1.340 14.164 -0.7747 -0.0925 -0.0188 + 8049TIP3 H279540 8.474 1.254 14.146 -0.9008 -0.3313 1.7943 + 8050TIP3 OH279541 6.914 1.209 13.461 -0.2774 -0.2695 0.3228 + 8050TIP3 H179542 6.918 1.281 13.398 0.1227 0.2567 0.9375 + 8050TIP3 H279543 7.006 1.186 13.476 -0.4190 -1.1693 -0.1585 + 8051TIP3 OH279544 9.442 4.417 8.890 -0.1896 0.0508 -0.0052 + 8051TIP3 H179545 9.476 4.339 8.934 -0.4975 -0.0593 0.0365 + 8051TIP3 H279546 9.356 4.433 8.930 0.6796 1.5693 1.4037 + 8052TIP3 OH279547 10.798 9.959 13.323 -0.6975 0.5049 -0.2896 + 8052TIP3 H179548 10.771 10.003 13.404 1.4140 0.1361 0.6642 + 8052TIP3 H279549 10.886 9.927 13.341 -1.6471 -3.1544 -1.3231 + 8053TIP3 OH279550 10.624 10.484 13.552 0.2638 -0.2915 -0.0650 + 8053TIP3 H179551 10.571 10.412 13.518 -0.4503 0.7099 -1.1654 + 8053TIP3 H279552 10.690 10.499 13.485 0.7238 -0.2341 0.3919 + 8054TIP3 OH279553 4.777 1.268 8.808 0.0825 0.2641 -0.2018 + 8054TIP3 H179554 4.691 1.249 8.770 0.4142 -0.3051 -0.6956 + 8054TIP3 H279555 4.839 1.233 8.744 0.6505 -1.2563 1.1217 + 8055TIP3 OH279556 10.647 0.187 15.274 -0.0922 0.5794 0.8642 + 8055TIP3 H179557 10.654 0.113 15.213 -0.5002 1.1965 0.0526 + 8055TIP3 H279558 10.565 0.172 15.321 -0.0086 0.3452 0.9361 + 8056TIP3 OH279559 7.454 10.642 9.655 0.0903 -0.2124 0.2133 + 8056TIP3 H179560 7.528 10.698 9.678 0.7579 0.3858 -2.8557 + 8056TIP3 H279561 7.491 10.553 9.651 -0.3223 -0.5231 2.3934 + 8057TIP3 OH279562 11.342 1.486 8.183 -0.2848 -0.0604 0.1382 + 8057TIP3 H179563 11.262 1.519 8.224 -0.6231 0.2609 -0.7515 + 8057TIP3 H279564 11.342 1.526 8.096 0.0013 -1.3641 -0.4817 + 8058TIP3 OH279565 11.603 9.407 10.664 0.0505 -0.1185 -0.5199 + 8058TIP3 H179566 11.651 9.353 10.727 -1.4201 0.1039 0.8472 + 8058TIP3 H279567 11.672 9.450 10.613 1.3158 -0.3629 0.8913 + 8059TIP3 OH279568 9.557 10.812 9.129 0.1002 -0.6934 -0.3279 + 8059TIP3 H179569 9.643 10.782 9.159 0.6010 0.1660 -0.8837 + 8059TIP3 H279570 9.538 10.889 9.183 -0.2723 -0.8123 -0.2848 + 8060TIP3 OH279571 4.243 10.669 15.143 0.0616 -0.1632 0.4562 + 8060TIP3 H179572 4.176 10.605 15.119 -0.7520 -0.4687 3.2552 + 8060TIP3 H279573 4.205 10.719 15.215 1.6747 1.7747 0.0519 + 8061TIP3 OH279574 3.161 1.822 10.162 0.2714 -0.7632 0.4940 + 8061TIP3 H179575 3.206 1.889 10.213 -0.7925 -2.1707 3.4768 + 8061TIP3 H279576 3.084 1.799 10.214 -0.4688 -2.8793 -1.3880 + 8062TIP3 OH279577 2.142 10.313 12.965 0.2583 0.2222 -0.3385 + 8062TIP3 H179578 2.072 10.248 12.976 0.2444 0.1095 -1.0645 + 8062TIP3 H279579 2.222 10.262 12.957 0.4773 0.3622 0.8151 + 8063TIP3 OH279580 6.189 10.296 11.602 -0.5378 0.3015 0.6416 + 8063TIP3 H179581 6.191 10.361 11.532 1.8472 -0.3371 0.0338 + 8063TIP3 H279582 6.137 10.224 11.566 1.2893 -0.3416 -0.8387 + 8064TIP3 OH279583 8.623 6.682 10.702 0.3118 -0.5597 0.0112 + 8064TIP3 H179584 8.630 6.728 10.786 -0.3321 -1.2301 0.4407 + 8064TIP3 H279585 8.582 6.746 10.643 -1.3158 -0.8188 0.8194 + 8065TIP3 OH279586 -0.014 2.644 9.207 0.5674 -0.1164 0.3621 + 8065TIP3 H179587 0.009 2.626 9.298 0.0336 -0.8911 0.3534 + 8065TIP3 H279588 0.070 2.659 9.163 0.8662 -0.3043 0.8594 + 8066TIP3 OH279589 3.469 1.797 10.587 0.5663 0.5258 0.3123 + 8066TIP3 H179590 3.468 1.704 10.565 -0.3351 0.4149 0.7761 + 8066TIP3 H279591 3.559 1.825 10.569 0.3334 0.0493 -1.7711 + 8067TIP3 OH279592 10.238 7.119 11.706 -0.4999 -0.4108 0.5697 + 8067TIP3 H179593 10.321 7.134 11.662 -0.4035 -0.2200 0.8138 + 8067TIP3 H279594 10.193 7.054 11.652 -1.2344 1.2624 -0.9564 + 8068TIP3 OH279595 7.558 4.334 14.273 0.9765 0.0831 -0.1610 + 8068TIP3 H179596 7.636 4.373 14.233 -0.1935 0.8349 -1.8246 + 8068TIP3 H279597 7.486 4.392 14.248 -0.1555 -0.5865 1.3211 + 8069TIP3 OH279598 0.162 4.668 9.186 -0.3082 0.0013 0.0311 + 8069TIP3 H179599 0.125 4.702 9.267 1.5487 -1.7883 1.7408 + 8069TIP3 H279600 0.142 4.574 9.188 0.3637 -0.1950 -1.2521 + 8070TIP3 OH279601 3.085 9.100 14.908 -0.8525 -0.0321 -0.1994 + 8070TIP3 H179602 3.157 9.163 14.900 1.5195 -2.4568 0.5103 + 8070TIP3 H279603 3.097 9.061 14.995 -1.3938 -2.3302 -1.0815 + 8071TIP3 OH279604 4.138 11.019 9.206 0.0931 -0.0704 0.2757 + 8071TIP3 H179605 4.157 10.940 9.256 -0.2748 0.6109 1.5148 + 8071TIP3 H279606 4.070 10.992 9.144 1.1053 -1.1157 -0.4403 + 8072TIP3 OH279607 3.860 4.705 10.858 -0.2153 -0.2414 0.0844 + 8072TIP3 H179608 3.887 4.772 10.794 0.3703 -0.5560 -0.0084 + 8072TIP3 H279609 3.899 4.734 10.940 1.7864 -1.4855 -0.3453 + 8073TIP3 OH279610 4.541 5.296 11.479 -0.4340 -0.5768 -0.0062 + 8073TIP3 H179611 4.626 5.268 11.445 -0.2916 -1.8435 1.3020 + 8073TIP3 H279612 4.528 5.383 11.442 1.7383 -0.0696 0.2706 + 8074TIP3 OH279613 6.370 2.426 16.002 0.3390 -0.3994 -0.6270 + 8074TIP3 H179614 6.411 2.485 16.065 0.6553 -0.2438 -0.9755 + 8074TIP3 H279615 6.284 2.465 15.985 1.0031 0.6410 -1.7684 + 8075TIP3 OH279616 11.063 8.862 11.125 -0.1805 -0.0433 0.0946 + 8075TIP3 H179617 11.036 8.792 11.185 -0.3832 -0.7036 -0.7387 + 8075TIP3 H279618 11.114 8.817 11.057 -3.9680 -0.2704 -3.0006 + 8076TIP3 OH279619 3.554 9.198 10.414 -0.0324 0.0972 0.3965 + 8076TIP3 H179620 3.556 9.209 10.509 0.8411 -1.4957 0.5855 + 8076TIP3 H279621 3.613 9.125 10.396 -0.3880 0.1852 -1.3577 + 8077TIP3 OH279622 0.422 1.770 8.172 0.4255 -0.4960 -0.0556 + 8077TIP3 H179623 0.482 1.760 8.098 0.2482 -1.0631 -0.1271 + 8077TIP3 H279624 0.453 1.849 8.218 0.5524 -0.1568 -0.7155 + 8078TIP3 OH279625 3.138 4.429 11.163 -0.0079 -0.7497 -0.3414 + 8078TIP3 H179626 3.164 4.432 11.255 -0.8115 0.4705 -0.1310 + 8078TIP3 H279627 3.051 4.390 11.164 -0.2346 -0.2462 -0.5364 + 8079TIP3 OH279628 6.403 7.957 13.645 0.6504 -0.0752 -0.1581 + 8079TIP3 H179629 6.336 8.025 13.645 -0.7995 -1.4459 0.3931 + 8079TIP3 H279630 6.394 7.914 13.730 2.0927 -0.4315 -0.1586 + 8080TIP3 OH279631 5.523 6.833 12.023 -0.4637 0.0190 -0.6203 + 8080TIP3 H179632 5.567 6.847 11.939 -1.3867 0.7936 -0.9848 + 8080TIP3 H279633 5.456 6.767 12.004 0.2947 -0.9137 -0.1390 + 8081TIP3 OH279634 2.689 4.327 11.725 -0.1163 -0.0314 -0.0202 + 8081TIP3 H179635 2.637 4.406 11.708 -0.3800 -0.8171 -3.6995 + 8081TIP3 H279636 2.624 4.259 11.742 0.0062 0.0347 0.7524 + 8082TIP3 OH279637 3.434 9.136 12.447 1.0369 0.3602 0.2017 + 8082TIP3 H179638 3.406 9.103 12.532 1.3536 0.0897 0.2025 + 8082TIP3 H279639 3.379 9.213 12.432 -0.6660 -0.8902 -0.4056 + 8083TIP3 OH279640 0.287 7.553 13.446 -0.7324 0.4782 -0.5720 + 8083TIP3 H179641 0.221 7.513 13.503 -0.9355 1.0731 -0.3804 + 8083TIP3 H279642 0.345 7.600 13.506 1.3132 -1.9582 -0.4694 + 8084TIP3 OH279643 1.812 8.513 11.002 0.0642 -0.0945 0.1989 + 8084TIP3 H179644 1.906 8.529 11.012 0.3805 -0.4868 -1.7353 + 8084TIP3 H279645 1.779 8.506 11.092 1.6714 1.1559 0.9387 + 8085TIP3 OH279646 5.058 10.061 15.009 -0.3977 0.3264 0.9249 + 8085TIP3 H179647 5.070 10.107 15.093 -1.8026 0.8417 0.8655 + 8085TIP3 H279648 4.983 10.004 15.024 0.9538 -1.5502 0.8024 + 8086TIP3 OH279649 11.659 3.172 13.731 0.8042 -0.1420 -0.0385 + 8086TIP3 H179650 11.685 3.156 13.641 -0.8305 -0.3230 -0.5106 + 8086TIP3 H279651 11.619 3.259 13.729 -0.6100 -0.7674 0.1845 + 8087TIP3 OH279652 6.314 8.564 8.537 0.3394 0.3594 -0.0455 + 8087TIP3 H179653 6.367 8.499 8.490 0.9625 0.4997 0.4526 + 8087TIP3 H279654 6.376 8.635 8.556 -0.0425 0.5416 0.5085 + 8088TIP3 OH279655 2.494 2.349 11.480 -0.1129 -0.4214 -0.6171 + 8088TIP3 H179656 2.530 2.297 11.552 0.2575 -1.1789 -1.3368 + 8088TIP3 H279657 2.429 2.292 11.440 0.8957 -0.6862 -1.9446 + 8089TIP3 OH279658 7.387 3.118 14.033 0.1533 -0.1352 0.1604 + 8089TIP3 H179659 7.406 3.198 14.082 -3.1337 0.2158 1.1140 + 8089TIP3 H279660 7.431 3.049 14.083 1.0805 0.7998 0.6729 + 8090TIP3 OH279661 10.034 2.818 8.245 -0.3886 -0.2775 0.1477 + 8090TIP3 H179662 10.030 2.821 8.149 0.5837 0.6506 0.1171 + 8090TIP3 H279663 10.059 2.906 8.271 0.0757 -0.7068 1.2111 + 8091TIP3 OH279664 6.487 1.387 15.270 -0.2875 -0.2247 -0.9381 + 8091TIP3 H179665 6.448 1.300 15.258 -3.6644 0.9660 0.1586 + 8091TIP3 H279666 6.499 1.419 15.181 0.7615 -1.6653 -1.3590 + 8092TIP3 OH279667 4.185 6.602 8.750 -0.3196 0.5423 0.3147 + 8092TIP3 H179668 4.119 6.533 8.763 -2.1957 2.2865 0.5776 + 8092TIP3 H279669 4.145 6.660 8.685 1.5333 1.0210 -0.4538 + 8093TIP3 OH279670 10.034 6.344 13.180 0.1358 0.0161 -0.5478 + 8093TIP3 H179671 10.023 6.399 13.258 0.5638 -0.8118 0.1127 + 8093TIP3 H279672 10.129 6.342 13.166 0.3397 -2.2705 0.7327 + 8094TIP3 OH279673 7.657 0.727 15.684 0.0468 -0.1216 0.0163 + 8094TIP3 H179674 7.613 0.745 15.768 -0.1448 -1.4829 0.2243 + 8094TIP3 H279675 7.598 0.763 15.618 1.1513 2.8529 0.4854 + 8095TIP3 OH279676 1.286 6.180 8.879 0.7538 -0.0944 -0.1190 + 8095TIP3 H179677 1.320 6.267 8.855 1.2754 -0.6076 -1.3156 + 8095TIP3 H279678 1.226 6.198 8.952 0.5723 1.3137 -0.5720 + 8096TIP3 OH279679 1.696 6.955 10.910 0.5346 0.1036 -0.6069 + 8096TIP3 H179680 1.785 6.978 10.881 0.8838 -0.2421 0.1643 + 8096TIP3 H279681 1.677 7.015 10.981 0.8439 -0.9403 0.3891 + 8097TIP3 OH279682 5.073 4.162 9.586 -0.2114 -0.2423 0.1749 + 8097TIP3 H179683 5.038 4.200 9.506 -0.4503 -0.1025 0.3454 + 8097TIP3 H279684 5.019 4.198 9.656 0.7996 0.6481 0.5289 + 8098TIP3 OH279685 3.329 7.167 14.394 0.3525 -0.2179 0.3709 + 8098TIP3 H179686 3.289 7.251 14.417 0.7419 0.5600 -1.6109 + 8098TIP3 H279687 3.410 7.164 14.446 -0.2772 0.0227 1.4002 + 8099TIP3 OH279688 0.273 5.716 12.340 0.1670 0.4521 0.7855 + 8099TIP3 H179689 0.365 5.692 12.332 0.4750 1.2761 1.6979 + 8099TIP3 H279690 0.238 5.708 12.251 1.3231 0.9925 0.2685 + 8100TIP3 OH279691 5.555 6.677 13.700 -0.6840 0.7552 -0.4034 + 8100TIP3 H179692 5.480 6.619 13.686 0.4273 -0.3257 -2.1393 + 8100TIP3 H279693 5.596 6.645 13.780 -0.5568 -0.3722 -0.9001 + 8101TIP3 OH279694 0.014 5.898 12.738 -0.0930 0.3321 -0.5995 + 8101TIP3 H179695 0.037 5.862 12.824 -1.6504 -0.3643 -0.4383 + 8101TIP3 H279696 0.075 5.857 12.678 -1.2544 -1.9995 -0.2924 + 8102TIP3 OH279697 9.951 0.793 16.216 -0.4952 0.2199 -0.2050 + 8102TIP3 H179698 10.005 0.847 16.274 0.7415 -0.4668 -0.6731 + 8102TIP3 H279699 9.915 0.725 16.273 1.1646 -0.7871 -0.2704 + 8103TIP3 OH279700 7.022 5.626 15.278 0.2697 0.2648 0.5450 + 8103TIP3 H179701 6.935 5.656 15.304 0.4188 1.9760 -0.7602 + 8103TIP3 H279702 7.005 5.553 15.219 -0.3049 0.6571 0.2104 + 8104TIP3 OH279703 8.893 4.875 9.029 0.1173 -0.6066 -0.3302 + 8104TIP3 H179704 8.863 4.819 9.101 0.9264 -0.1323 0.3898 + 8104TIP3 H279705 8.952 4.938 9.070 0.3131 -0.0999 -1.3569 + 8105TIP3 OH279706 3.936 11.117 9.854 0.3672 -0.0378 -0.3754 + 8105TIP3 H179707 3.897 11.196 9.891 0.0623 -0.4891 0.2873 + 8105TIP3 H279708 4.025 11.143 9.830 -0.0751 0.7926 -1.1808 + 8106TIP3 OH279709 10.845 9.233 10.828 0.2580 -0.1967 -0.2921 + 8106TIP3 H179710 10.914 9.189 10.877 0.0141 -0.5377 -0.2578 + 8106TIP3 H279711 10.864 9.327 10.840 -0.0707 -0.2640 0.8398 + 8107TIP3 OH279712 5.061 2.375 12.238 -0.5733 -0.6068 0.1999 + 8107TIP3 H179713 5.084 2.359 12.329 0.4638 1.2715 0.3129 + 8107TIP3 H279714 5.136 2.422 12.202 -0.3991 -2.3539 -1.9978 + 8108TIP3 OH279715 3.317 0.664 14.097 -0.2866 0.0547 0.3312 + 8108TIP3 H179716 3.242 0.638 14.151 -0.0262 -1.1521 0.1342 + 8108TIP3 H279717 3.380 0.700 14.159 -0.8049 0.5651 0.5672 + 8109TIP3 OH279718 7.065 3.891 14.818 -0.4537 0.2305 -0.4551 + 8109TIP3 H179719 7.099 3.890 14.908 -0.5582 -0.0496 -0.4184 + 8109TIP3 H279720 7.055 3.984 14.798 -0.6469 0.2917 -0.0899 + 8110TIP3 OH279721 7.653 6.269 15.218 -0.3265 -0.4943 0.1477 + 8110TIP3 H179722 7.650 6.299 15.127 -1.1900 -1.3519 -0.1276 + 8110TIP3 H279723 7.600 6.332 15.267 -0.0683 -0.1733 0.0149 + 8111TIP3 OH279724 10.835 8.706 12.497 0.4630 0.1451 0.0734 + 8111TIP3 H179725 10.786 8.652 12.560 -0.1301 0.0334 -0.4721 + 8111TIP3 H279726 10.889 8.763 12.552 -0.2705 0.2619 0.6967 + 8112TIP3 OH279727 9.316 4.815 8.436 0.4437 -0.3683 0.0257 + 8112TIP3 H179728 9.378 4.874 8.391 1.6007 0.2449 2.2879 + 8112TIP3 H279729 9.232 4.859 8.429 0.6221 -0.1948 -1.3253 + 8113TIP3 OH279730 5.478 2.358 13.863 -0.4300 -0.1797 0.0199 + 8113TIP3 H179731 5.459 2.452 13.854 0.7858 0.0538 -0.3433 + 8113TIP3 H279732 5.485 2.326 13.773 1.0278 -0.1868 0.1038 + 8114TIP3 OH279733 5.091 3.695 9.951 0.1791 0.1513 -0.2280 + 8114TIP3 H179734 5.004 3.709 9.914 0.6881 1.9664 -0.8080 + 8114TIP3 H279735 5.139 3.775 9.933 1.9679 -0.7687 0.1641 + 8115TIP3 OH279736 4.174 5.220 8.863 0.3170 -0.0006 -0.2669 + 8115TIP3 H179737 4.088 5.251 8.835 -0.2105 -1.5852 -0.5017 + 8115TIP3 H279738 4.236 5.266 8.805 -0.5026 -0.1873 -1.3279 + 8116TIP3 OH279739 5.827 7.164 10.786 0.4616 -0.2504 0.6998 + 8116TIP3 H179740 5.781 7.088 10.823 0.7113 -1.1665 -0.8090 + 8116TIP3 H279741 5.919 7.138 10.784 0.7240 0.5651 1.2414 + 8117TIP3 OH279742 3.324 1.333 11.267 0.0029 0.3730 -0.1603 + 8117TIP3 H179743 3.350 1.369 11.182 -1.1196 0.2832 -0.5607 + 8117TIP3 H279744 3.347 1.401 11.330 -2.4626 2.0946 -0.9339 + 8118TIP3 OH279745 0.345 10.854 14.472 0.1913 0.2128 0.0811 + 8118TIP3 H179746 0.302 10.936 14.496 1.1018 0.6556 0.2292 + 8118TIP3 H279747 0.277 10.787 14.482 0.1223 0.5800 2.5024 + 8119TIP3 OH279748 5.466 2.454 11.438 -0.3087 0.7292 0.7318 + 8119TIP3 H179749 5.431 2.389 11.377 1.3917 -1.1062 1.5785 + 8119TIP3 H279750 5.401 2.524 11.439 -1.6384 -0.3917 -1.1666 + 8120TIP3 OH279751 2.483 6.086 13.064 -0.1497 -0.1313 -0.3825 + 8120TIP3 H179752 2.541 6.014 13.038 -1.0845 -0.3071 -2.1094 + 8120TIP3 H279753 2.473 6.138 12.985 -0.8278 0.9781 0.4088 + 8121TIP3 OH279754 8.091 3.164 16.155 0.0578 -0.2580 0.3489 + 8121TIP3 H179755 8.152 3.092 16.141 -0.5032 -0.8362 0.7945 + 8121TIP3 H279756 8.145 3.237 16.184 1.0219 0.3675 -2.6568 + 8122TIP3 OH279757 0.228 0.386 9.239 0.4202 -0.4284 0.2175 + 8122TIP3 H179758 0.195 0.339 9.315 1.1860 0.7765 1.3584 + 8122TIP3 H279759 0.160 0.450 9.219 0.9189 0.3845 0.9985 + 8123TIP3 OH279760 3.990 7.447 14.611 0.4535 -0.1813 0.2204 + 8123TIP3 H179761 3.906 7.493 14.598 0.4185 -0.2631 0.1548 + 8123TIP3 H279762 3.965 7.364 14.651 0.5115 -0.1679 0.2827 + 8124TIP3 OH279763 7.956 3.245 7.700 0.1288 0.1655 0.1635 + 8124TIP3 H179764 7.863 3.225 7.700 0.2862 -0.6016 0.1018 + 8124TIP3 H279765 7.989 3.206 7.619 0.4926 0.4933 0.1501 + 8125TIP3 OH279766 4.496 0.085 15.207 0.2048 -0.2283 0.2773 + 8125TIP3 H179767 4.528 0.142 15.277 -1.1416 2.1995 -0.9302 + 8125TIP3 H279768 4.555 0.101 15.133 -0.4732 -0.0075 -0.2279 + 8126TIP3 OH279769 4.301 6.164 8.386 -0.7211 0.1320 0.2282 + 8126TIP3 H179770 4.206 6.174 8.390 -0.7787 0.0043 -0.6699 + 8126TIP3 H279771 4.333 6.249 8.359 -0.5199 0.3567 1.1402 + 8127TIP3 OH279772 9.203 11.459 11.645 -0.1654 0.0366 -0.1138 + 8127TIP3 H179773 9.263 11.522 11.685 -0.1419 0.0501 -0.1700 + 8127TIP3 H279774 9.119 11.505 11.641 -0.0330 0.2478 -0.6177 + 8128TIP3 OH279775 6.160 5.834 7.450 0.9318 -0.5262 0.0219 + 8128TIP3 H179776 6.172 5.858 7.541 -0.2668 -0.6588 0.2351 + 8128TIP3 H279777 6.114 5.750 7.453 -1.5117 0.6861 -0.6439 + 8129TIP3 OH279778 10.423 0.914 11.485 0.2314 0.4931 -0.0996 + 8129TIP3 H179779 10.384 0.967 11.415 0.5912 -0.3031 -0.9328 + 8129TIP3 H279780 10.435 0.828 11.445 -0.6701 -0.3440 1.3163 + 8130TIP3 OH279781 10.708 8.746 15.246 0.4472 0.2012 0.3841 + 8130TIP3 H179782 10.754 8.719 15.167 -2.7502 -1.0002 -1.2525 + 8130TIP3 H279783 10.624 8.779 15.215 -0.4538 0.8862 3.2152 + 8131TIP3 OH279784 10.027 4.993 10.598 0.2016 0.1268 0.2629 + 8131TIP3 H179785 10.092 4.928 10.571 0.6839 0.5707 0.3461 + 8131TIP3 H279786 9.970 4.945 10.658 0.3232 -0.3258 0.0254 + 8132TIP3 OH279787 10.395 5.225 12.675 -0.1590 0.1413 0.1555 + 8132TIP3 H179788 10.304 5.223 12.705 -0.9649 -0.1375 -2.1289 + 8132TIP3 H279789 10.400 5.301 12.617 0.7486 -0.4922 -0.6311 + 8133TIP3 OH279790 7.216 4.661 7.312 -0.2441 0.0146 -0.2658 + 8133TIP3 H179791 7.176 4.603 7.378 -1.9338 -0.2289 -1.4424 + 8133TIP3 H279792 7.175 4.746 7.327 -3.2797 -0.7656 -3.0124 + 8134TIP3 OH279793 8.477 3.928 10.412 -0.2739 0.2572 0.0860 + 8134TIP3 H179794 8.466 3.881 10.494 -0.6483 0.6832 0.2852 + 8134TIP3 H279795 8.457 3.863 10.344 -1.1574 0.2207 0.3661 + 8135TIP3 OH279796 5.932 9.425 12.243 -0.1027 -0.4916 -0.1179 + 8135TIP3 H179797 5.947 9.508 12.288 3.0213 -0.9964 -0.0184 + 8135TIP3 H279798 5.918 9.449 12.152 -0.1545 0.1938 0.0687 + 8136TIP3 OH279799 4.663 0.996 10.102 0.1193 0.7906 0.3063 + 8136TIP3 H179800 4.676 0.903 10.120 1.8263 0.8391 -0.5046 + 8136TIP3 H279801 4.717 1.041 10.166 -1.0629 1.2765 1.0037 + 8137TIP3 OH279802 1.685 7.718 10.270 -0.1149 0.0880 -0.1998 + 8137TIP3 H179803 1.758 7.729 10.330 -1.7596 0.2405 1.8761 + 8137TIP3 H279804 1.650 7.631 10.289 -1.6566 0.7714 0.2692 + 8138TIP3 OH279805 6.248 5.200 13.389 0.1069 -0.1697 0.3128 + 8138TIP3 H179806 6.197 5.277 13.362 0.2238 -0.4432 -0.7584 + 8138TIP3 H279807 6.274 5.159 13.306 0.0071 -1.3902 0.8658 + 8139TIP3 OH279808 7.010 2.793 9.319 -0.2212 -0.4364 0.7026 + 8139TIP3 H179809 6.987 2.713 9.367 0.3345 -1.1771 -0.2418 + 8139TIP3 H279810 7.106 2.790 9.312 -0.3055 -0.4112 -0.5758 + 8140TIP3 OH279811 6.588 5.740 13.629 -0.2337 -0.2880 -0.2580 + 8140TIP3 H179812 6.589 5.785 13.713 -2.1680 -0.6556 0.0068 + 8140TIP3 H279813 6.528 5.666 13.641 0.5353 -1.1842 -1.5610 + 8141TIP3 OH279814 4.781 9.263 13.938 0.0178 -0.6382 0.4030 + 8141TIP3 H179815 4.748 9.349 13.911 0.5124 -1.1068 -1.9216 + 8141TIP3 H279816 4.736 9.202 13.880 1.6796 -1.6872 0.1660 + 8142TIP3 OH279817 11.387 9.195 12.360 0.3730 0.6166 0.1824 + 8142TIP3 H179818 11.439 9.264 12.402 1.5466 0.3531 -0.7813 + 8142TIP3 H279819 11.395 9.120 12.419 -0.4735 1.1322 0.9714 + 8143TIP3 OH279820 4.226 10.638 12.907 0.0890 0.3740 -0.2411 + 8143TIP3 H179821 4.183 10.553 12.897 1.3391 -0.7657 2.7414 + 8143TIP3 H279822 4.155 10.701 12.908 -1.1621 -0.9887 0.2875 + 8144TIP3 OH279823 10.241 6.507 9.540 0.6680 -0.6066 0.9000 + 8144TIP3 H179824 10.184 6.459 9.600 -0.1456 0.2098 0.8064 + 8144TIP3 H279825 10.328 6.473 9.557 0.2015 -1.6655 1.2725 + 8145TIP3 OH279826 10.029 10.647 11.455 -0.2397 -0.1339 -0.5422 + 8145TIP3 H179827 10.028 10.572 11.396 1.2454 -0.9446 0.4209 + 8145TIP3 H279828 10.120 10.655 11.484 -0.9115 0.1066 1.7651 + 8146TIP3 OH279829 0.748 1.686 10.611 -0.2196 -0.2481 -0.6317 + 8146TIP3 H179830 0.834 1.708 10.647 -0.4042 -0.3347 -0.1239 + 8146TIP3 H279831 0.766 1.626 10.540 0.1565 -0.0694 -0.6885 + 8147TIP3 OH279832 2.582 9.200 14.513 -0.6011 -0.2391 -0.4043 + 8147TIP3 H179833 2.525 9.171 14.441 -1.1083 -0.7108 0.1764 + 8147TIP3 H279834 2.526 9.257 14.566 -0.1181 0.4151 -0.5764 + 8148TIP3 OH279835 10.789 9.438 9.369 0.1848 -0.3269 -0.0101 + 8148TIP3 H179836 10.880 9.424 9.342 0.7739 -0.9313 2.1134 + 8148TIP3 H279837 10.748 9.477 9.293 2.0282 -0.7624 -1.3071 + 8149TIP3 OH279838 8.465 5.149 15.272 -0.3161 -0.2147 0.3580 + 8149TIP3 H179839 8.517 5.087 15.221 0.3317 0.5085 0.1089 + 8149TIP3 H279840 8.519 5.169 15.349 -0.1099 0.7005 -0.0057 + 8150TIP3 OH279841 10.369 6.610 7.306 0.1908 0.5934 0.1338 + 8150TIP3 H179842 10.278 6.590 7.326 0.6447 -1.6399 0.2394 + 8150TIP3 H279843 10.380 6.702 7.332 -1.7158 0.5650 1.1919 + 8151TIP3 OH279844 -0.004 1.037 12.729 0.3656 0.2215 -0.0611 + 8151TIP3 H179845 0.073 0.981 12.734 0.8698 0.8637 -0.5417 + 8151TIP3 H279846 -0.045 1.028 12.815 -0.3649 -1.9917 -0.5744 + 8152TIP3 OH279847 6.137 5.881 8.927 0.3601 -0.1380 -0.1552 + 8152TIP3 H179848 6.090 5.869 8.845 0.3278 -0.5232 -0.0817 + 8152TIP3 H279849 6.227 5.852 8.908 0.5524 0.5083 -0.2713 + 8153TIP3 OH279850 5.942 0.675 11.774 0.2179 -0.0511 -0.3667 + 8153TIP3 H179851 6.026 0.720 11.767 1.1557 -1.8718 -1.7499 + 8153TIP3 H279852 5.885 0.722 11.712 0.3154 0.9395 0.2786 + 8154TIP3 OH279853 8.023 2.436 14.998 0.1324 0.3329 0.7465 + 8154TIP3 H179854 7.995 2.476 15.080 -0.4029 0.9369 0.2827 + 8154TIP3 H279855 8.026 2.342 15.017 1.3254 0.5692 1.8295 + 8155TIP3 OH279856 8.947 4.621 11.587 -0.1886 0.4102 0.4142 + 8155TIP3 H179857 8.921 4.695 11.533 0.4902 2.2054 2.4064 + 8155TIP3 H279858 8.865 4.584 11.618 -0.5245 0.7348 -0.0744 + 8156TIP3 OH279859 0.496 3.524 9.819 -0.2510 0.6903 0.1425 + 8156TIP3 H179860 0.590 3.515 9.836 -0.6877 -0.9687 2.0409 + 8156TIP3 H279861 0.458 3.549 9.903 -1.8335 -1.8456 0.3062 + 8157TIP3 OH279862 11.574 2.339 10.033 0.2669 0.0233 -0.0058 + 8157TIP3 H179863 11.540 2.251 10.016 -0.2202 0.1640 0.2247 + 8157TIP3 H279864 11.668 2.325 10.049 0.2211 -0.4371 -0.1128 + 8158TIP3 OH279865 8.091 8.607 10.206 0.6079 -0.0559 -0.4077 + 8158TIP3 H179866 8.002 8.642 10.201 0.8949 0.6427 -0.6380 + 8158TIP3 H279867 8.111 8.580 10.116 1.2612 1.3795 -0.7219 + 8159TIP3 OH279868 6.632 0.227 8.452 0.0328 0.6862 0.1953 + 8159TIP3 H179869 6.592 0.244 8.367 -0.7915 2.0103 0.8080 + 8159TIP3 H279870 6.723 0.204 8.431 -0.4493 -0.1594 -1.0896 + 8160TIP3 OH279871 7.829 1.488 17.112 0.2093 -0.6984 0.4655 + 8160TIP3 H179872 7.832 1.467 17.019 -0.6844 0.0966 0.2540 + 8160TIP3 H279873 7.739 1.473 17.138 0.6167 -1.6546 1.3966 + 8161TIP3 OH279874 1.529 3.253 14.835 -0.4110 -0.4089 -0.2684 + 8161TIP3 H179875 1.489 3.260 14.922 -0.7398 -2.5665 -0.2021 + 8161TIP3 H279876 1.573 3.168 14.835 1.2416 0.3878 -1.5708 + 8162TIP3 OH279877 5.831 10.803 7.685 -0.3992 0.6641 -0.7987 + 8162TIP3 H179878 5.875 10.773 7.605 1.4357 0.8230 0.1087 + 8162TIP3 H279879 5.810 10.895 7.668 1.0725 1.0355 -0.6624 + 8163TIP3 OH279880 8.626 10.189 15.413 -0.4699 -0.4255 0.5894 + 8163TIP3 H179881 8.613 10.153 15.325 0.8993 -0.0746 0.2219 + 8163TIP3 H279882 8.571 10.267 15.416 1.0370 0.7662 -0.7453 + 8164TIP3 OH279883 10.495 3.090 7.696 -0.0354 -0.4109 -0.0602 + 8164TIP3 H179884 10.466 3.123 7.611 -1.4745 -1.4313 0.0010 + 8164TIP3 H279885 10.589 3.107 7.697 -0.2189 0.8944 -1.2616 + 8165TIP3 OH279886 6.761 8.753 9.090 -0.0772 -0.5535 0.0237 + 8165TIP3 H179887 6.760 8.738 8.995 1.6514 -3.4692 0.3745 + 8165TIP3 H279888 6.683 8.708 9.122 1.2676 -2.8352 0.2919 + 8166TIP3 OH279889 6.705 4.186 8.567 0.2228 0.0989 0.1959 + 8166TIP3 H179890 6.674 4.231 8.488 -1.2497 0.4609 0.9474 + 8166TIP3 H279891 6.633 4.128 8.592 1.4946 -1.6065 0.1089 + 8167TIP3 OH279892 5.190 10.080 10.088 0.6244 -0.5088 -0.3003 + 8167TIP3 H179893 5.119 10.116 10.142 -1.1877 -1.6138 -1.8156 + 8167TIP3 H279894 5.266 10.135 10.108 -0.7553 0.9983 1.0817 + 8168TIP3 OH279895 4.822 1.512 8.576 0.6448 -0.8182 0.1768 + 8168TIP3 H179896 4.843 1.520 8.483 1.6183 -1.6096 0.3160 + 8168TIP3 H279897 4.835 1.419 8.596 0.9039 -0.5715 1.2159 + 8169TIP3 OH279898 6.017 4.760 12.972 -0.4439 0.7529 -0.0043 + 8169TIP3 H179899 5.979 4.771 13.059 -1.6549 1.4539 -0.6036 + 8169TIP3 H279900 6.047 4.669 12.971 0.3875 0.9708 1.4347 + 8170TIP3 OH279901 0.204 7.837 12.776 -0.1269 0.2193 0.3252 + 8170TIP3 H179902 0.191 7.806 12.687 0.7817 1.9754 -0.4781 + 8170TIP3 H279903 0.127 7.808 12.824 -0.7129 -0.6082 -1.0770 + 8171TIP3 OH279904 5.274 3.186 13.659 0.3024 0.6240 -0.3992 + 8171TIP3 H179905 5.344 3.251 13.657 0.7851 0.1016 -0.9491 + 8171TIP3 H279906 5.216 3.215 13.729 -0.2052 2.3767 -1.4910 + 8172TIP3 OH279907 10.235 2.325 9.448 -0.0690 -0.2175 -0.3470 + 8172TIP3 H179908 10.185 2.384 9.505 -1.1962 -1.2397 -0.2400 + 8172TIP3 H279909 10.324 2.329 9.482 -0.4720 0.1582 0.7173 + 8173TIP3 OH279910 5.445 2.894 14.097 -0.0929 0.6535 0.0634 + 8173TIP3 H179911 5.374 2.888 14.033 -0.9504 -1.0441 1.0887 + 8173TIP3 H279912 5.491 2.810 14.090 0.0204 0.5744 1.3735 + 8174TIP3 OH279913 7.933 4.367 10.903 -0.1759 0.0104 -0.1292 + 8174TIP3 H179914 7.970 4.349 10.817 -0.3788 -0.0442 -0.2071 + 8174TIP3 H279915 8.008 4.385 10.959 0.3388 -3.8098 0.6689 + 8175TIP3 OH279916 11.345 6.900 15.178 -0.2520 0.2097 0.0126 + 8175TIP3 H179917 11.315 6.940 15.096 -2.2410 -0.2434 0.4856 + 8175TIP3 H279918 11.336 6.969 15.243 -0.5813 -0.0339 0.2251 + 8176TIP3 OH279919 5.418 9.956 14.464 0.9123 0.0051 -0.5693 + 8176TIP3 H179920 5.352 9.978 14.398 1.0413 1.6438 -0.2080 + 8176TIP3 H279921 5.390 10.005 14.542 2.1089 0.0630 -0.1620 + 8177TIP3 OH279922 7.890 4.779 9.371 0.0900 0.2086 0.2642 + 8177TIP3 H179923 7.957 4.742 9.428 -0.0701 -0.4670 0.0299 + 8177TIP3 H279924 7.853 4.851 9.420 1.9107 1.4860 -0.1235 + 8178TIP3 OH279925 6.736 3.695 15.316 -0.0827 0.2716 -0.5086 + 8178TIP3 H179926 6.770 3.611 15.347 -0.4037 -0.0975 -1.1355 + 8178TIP3 H279927 6.797 3.760 15.351 -0.0157 -0.1893 0.2612 + 8179TIP3 OH279928 0.296 6.325 9.056 -0.2990 0.2099 0.0368 + 8179TIP3 H179929 0.268 6.339 9.147 -1.4491 2.4544 -0.5842 + 8179TIP3 H279930 0.292 6.412 9.016 0.2360 -0.7083 -2.1573 + 8180TIP3 OH279931 5.119 0.515 15.037 -0.2979 -0.6538 0.6163 + 8180TIP3 H179932 5.110 0.421 15.017 0.3821 -1.1437 2.3980 + 8180TIP3 H279933 5.196 0.543 14.988 0.8930 -1.6295 1.8411 + 8181TIP3 OH279934 11.117 4.788 10.187 0.0265 0.6316 0.1069 + 8181TIP3 H179935 11.056 4.733 10.139 1.4138 -0.8997 -0.0031 + 8181TIP3 H279936 11.068 4.819 10.263 -0.9882 -0.2297 -0.1713 + 8182TIP3 OH279937 5.645 6.200 13.055 -0.1715 -0.6701 0.4497 + 8182TIP3 H179938 5.575 6.201 12.990 -0.2722 2.2539 0.4586 + 8182TIP3 H279939 5.722 6.168 13.008 -0.7213 -0.6036 -0.5201 + 8183TIP3 OH279940 11.728 0.184 14.341 0.1473 0.1492 0.5488 + 8183TIP3 H179941 11.645 0.157 14.380 0.4618 -0.6358 0.6901 + 8183TIP3 H279942 11.715 0.174 14.247 -0.2523 1.0184 0.4995 + 8184TIP3 OH279943 10.166 10.274 11.080 0.6518 0.3978 -0.2341 + 8184TIP3 H179944 10.116 10.250 11.158 0.0694 2.0680 -0.0499 + 8184TIP3 H279945 10.167 10.195 11.027 -0.8026 -0.1581 0.5077 + 8185TIP3 OH279946 4.054 0.571 11.491 0.2003 0.4061 -0.5558 + 8185TIP3 H179947 4.099 0.614 11.565 1.4910 -3.6569 1.2981 + 8185TIP3 H279948 3.965 0.606 11.494 0.4053 1.0192 2.5129 + 8186TIP3 OH279949 8.964 7.210 10.668 -0.6169 -0.0125 0.1868 + 8186TIP3 H179950 8.942 7.128 10.713 1.6401 -1.1043 -0.5370 + 8186TIP3 H279951 8.911 7.208 10.589 0.0246 -1.2561 -0.2471 + 8187TIP3 OH279952 10.562 5.187 10.107 -0.9621 -0.3325 -0.6241 + 8187TIP3 H179953 10.553 5.113 10.166 -0.9489 -0.1214 -0.3547 + 8187TIP3 H279954 10.646 5.172 10.063 -1.4521 -1.0173 -1.3372 + 8188TIP3 OH279955 8.841 9.517 11.815 -0.3235 -0.3635 -0.1516 + 8188TIP3 H179956 8.827 9.533 11.908 0.8309 -0.8332 0.1203 + 8188TIP3 H279957 8.852 9.422 11.809 -0.9619 -0.3961 -0.8490 + 8189TIP3 OH279958 2.790 2.227 9.099 0.0041 0.4098 -0.5426 + 8189TIP3 H179959 2.807 2.177 9.019 1.3532 0.5319 -0.3645 + 8189TIP3 H279960 2.781 2.318 9.070 0.3203 0.4295 -0.5873 + 8190TIP3 OH279961 2.310 10.538 9.493 -0.0203 0.7067 0.3478 + 8190TIP3 H179962 2.256 10.576 9.563 -2.5823 -1.0851 -0.4971 + 8190TIP3 H279963 2.248 10.490 9.438 2.1474 0.5631 -2.1767 + 8191TIP3 OH279964 0.812 1.635 13.859 0.0815 0.6203 -0.2896 + 8191TIP3 H179965 0.750 1.701 13.828 0.2510 0.5437 -0.8079 + 8191TIP3 H279966 0.762 1.581 13.919 -1.4028 -1.5462 -3.2141 + 8192TIP3 OH279967 4.650 7.201 12.412 -0.2816 0.3138 -0.6316 + 8192TIP3 H179968 4.732 7.252 12.412 -0.1453 0.0924 -0.8013 + 8192TIP3 H279969 4.581 7.268 12.403 -0.1726 0.5800 0.3629 + 8193TIP3 OH279970 9.956 9.071 14.555 0.1216 0.0355 0.0128 + 8193TIP3 H179971 9.980 8.991 14.601 -0.4953 0.3622 0.9163 + 8193TIP3 H279972 9.861 9.072 14.555 0.1159 0.3694 -0.7101 + 8194TIP3 OH279973 2.860 9.187 15.230 -0.7805 -0.3345 0.1467 + 8194TIP3 H179974 2.854 9.189 15.326 -1.1507 0.0846 0.1147 + 8194TIP3 H279975 2.907 9.106 15.211 0.1432 0.0438 0.7299 + 8195TIP3 OH279976 11.468 4.303 9.654 -0.0872 0.4791 0.0579 + 8195TIP3 H179977 11.474 4.327 9.746 -0.8247 1.2286 -0.0714 + 8195TIP3 H279978 11.375 4.287 9.639 -0.1909 1.7812 -0.8767 + 8196TIP3 OH279979 9.964 9.716 12.847 0.0725 0.3187 -0.0338 + 8196TIP3 H179980 9.870 9.731 12.844 0.2304 1.2157 -1.0347 + 8196TIP3 H279981 9.988 9.728 12.939 -0.4239 2.5765 -0.1440 + 8197TIP3 OH279982 5.905 8.549 13.931 -0.0780 -0.1397 -0.0434 + 8197TIP3 H179983 5.977 8.596 13.889 -0.1472 -0.7564 -0.8840 + 8197TIP3 H279984 5.909 8.460 13.894 -1.0361 -0.2876 0.1723 + 8198TIP3 OH279985 1.410 6.059 12.298 0.5719 -0.0978 -0.4996 + 8198TIP3 H179986 1.445 5.976 12.266 0.6129 -0.2629 -0.0252 + 8198TIP3 H279987 1.342 6.035 12.360 -0.9125 0.2094 -1.9276 + 8199TIP3 OH279988 5.038 8.072 10.620 -0.0551 -0.2314 0.4958 + 8199TIP3 H179989 5.014 7.984 10.648 1.9161 -0.8684 0.3700 + 8199TIP3 H279990 4.980 8.091 10.547 -3.9228 0.6437 3.4901 + 8200TIP3 OH279991 8.019 5.192 9.892 -0.4052 0.1205 -0.5182 + 8200TIP3 H179992 7.994 5.169 9.982 -0.5792 0.5598 -0.4526 + 8200TIP3 H279993 8.023 5.288 9.892 1.7618 0.0978 -0.3871 + 8201TIP3 OH279994 8.790 9.984 12.701 -0.1147 -0.0379 0.4714 + 8201TIP3 H179995 8.777 9.964 12.794 -0.0500 0.7264 0.6569 + 8201TIP3 H279996 8.738 10.064 12.687 0.3453 0.1826 -0.0089 + 8202TIP3 OH279997 1.725 5.790 9.064 0.5381 0.0680 -0.5023 + 8202TIP3 H179998 1.630 5.784 9.052 0.2708 1.8612 0.3345 + 8202TIP3 H279999 1.756 5.700 9.053 -0.9927 -0.2753 -2.7195 + 8203TIP3 OH280000 2.790 7.932 9.907 0.4931 -0.1513 0.9039 + 8203TIP3 H180001 2.710 7.890 9.940 -0.7161 1.3878 0.0508 + 8203TIP3 H280002 2.799 7.900 9.817 0.4764 0.1760 0.7854 + 8204TIP3 OH280003 5.617 5.782 12.575 -0.6498 -0.1346 0.4997 + 8204TIP3 H180004 5.574 5.842 12.635 -1.0272 0.5669 -0.4520 + 8204TIP3 H280005 5.693 5.750 12.623 1.0783 3.1006 0.1935 + 8205TIP3 OH280006 3.040 0.978 9.534 0.7608 0.4102 -0.3549 + 8205TIP3 H180007 3.078 1.066 9.539 0.1459 0.6301 0.9039 + 8205TIP3 H280008 3.056 0.940 9.621 0.9953 -0.7195 -0.8667 + 8206TIP3 OH280009 5.402 3.340 9.448 -0.1544 -0.0922 -0.4382 + 8206TIP3 H180010 5.436 3.343 9.359 -0.5102 0.2052 -0.5660 + 8206TIP3 H280011 5.393 3.246 9.467 0.5401 -0.1717 -0.4736 + 8207TIP3 OH280012 0.696 2.699 13.419 0.3208 -0.4122 -0.1462 + 8207TIP3 H180013 0.774 2.681 13.472 0.7404 0.1598 -0.5589 + 8207TIP3 H280014 0.721 2.772 13.364 -0.7633 0.2797 0.2512 + 8208TIP3 OH280015 4.508 11.318 14.891 -0.0778 0.2467 -0.4757 + 8208TIP3 H180016 4.461 11.309 14.808 1.2993 -1.2017 -1.1682 + 8208TIP3 H280017 4.598 11.339 14.865 0.1616 0.7887 0.7066 + 8209TIP3 OH280018 9.773 1.942 9.547 -0.3256 0.4873 0.0878 + 8209TIP3 H180019 9.762 1.917 9.638 -1.1398 -1.7333 -0.5488 + 8209TIP3 H280020 9.868 1.949 9.535 -0.2181 0.9772 1.1393 + 8210TIP3 OH280021 3.359 10.402 10.974 -0.0061 0.3471 0.5105 + 8210TIP3 H180022 3.316 10.439 11.051 -1.0641 -1.1825 0.7155 + 8210TIP3 H280023 3.300 10.332 10.946 0.4200 0.7655 -1.6195 + 8211TIP3 OH280024 9.690 2.812 12.708 0.3420 0.0001 0.1744 + 8211TIP3 H180025 9.644 2.858 12.779 -1.3387 0.8560 -1.3917 + 8211TIP3 H280026 9.620 2.772 12.656 1.5464 -0.7947 -0.8752 + 8212TIP3 OH280027 8.116 4.740 14.925 0.3811 -0.6914 0.4244 + 8212TIP3 H180028 8.103 4.696 15.009 1.1002 -1.7914 -0.0282 + 8212TIP3 H280029 8.028 4.770 14.901 -0.2652 -2.5363 0.3934 + 8213TIP3 OH280030 2.705 2.760 11.438 -0.1552 -0.0758 -0.3211 + 8213TIP3 H180031 2.732 2.668 11.432 -0.6216 -0.3185 0.9842 + 8213TIP3 H280032 2.612 2.759 11.413 0.0373 0.1655 -1.0614 + 8214TIP3 OH280033 1.484 2.424 8.065 0.5986 0.7627 0.0799 + 8214TIP3 H180034 1.469 2.388 7.977 -0.5490 0.0746 0.5298 + 8214TIP3 H280035 1.508 2.348 8.118 0.1910 0.9849 0.5954 + 8215TIP3 OH280036 3.094 5.306 15.520 -0.5449 0.0436 0.3263 + 8215TIP3 H180037 3.170 5.364 15.509 -0.1558 -0.3558 0.8453 + 8215TIP3 H280038 3.131 5.218 15.522 -1.2860 -0.3811 -2.0790 + 8216TIP3 OH280039 0.180 2.176 8.072 0.3790 -0.9712 -0.0258 + 8216TIP3 H180040 0.272 2.158 8.051 -0.1621 -1.5722 -2.1873 + 8216TIP3 H280041 0.134 2.095 8.051 -0.7144 -0.5062 0.4970 + 8217TIP3 OH280042 11.685 1.200 10.544 0.2005 0.1071 0.2211 + 8217TIP3 H180043 11.695 1.290 10.577 0.8503 -0.2466 1.0375 + 8217TIP3 H280044 11.708 1.145 10.618 -2.0850 -0.7888 0.3405 + 8218TIP3 OH280045 6.206 2.136 11.847 -0.3580 0.9258 -0.2413 + 8218TIP3 H180046 6.191 2.207 11.910 -0.7886 -0.2973 1.0988 + 8218TIP3 H280047 6.123 2.089 11.843 0.1611 -0.0079 -0.4514 + 8219TIP3 OH280048 1.161 0.825 8.222 -0.3403 -0.4621 0.2895 + 8219TIP3 H180049 1.071 0.852 8.238 -0.4683 0.1001 -1.2710 + 8219TIP3 H280050 1.157 0.767 8.147 0.7139 0.6210 -0.6640 + 8220TIP3 OH280051 7.288 3.580 12.088 0.5844 -0.0597 -0.0242 + 8220TIP3 H180052 7.283 3.671 12.061 0.5736 0.4549 1.6099 + 8220TIP3 H280053 7.204 3.542 12.063 -0.0070 0.7861 0.6494 + 8221TIP3 OH280054 10.363 6.502 13.513 -0.5477 -0.2788 0.3288 + 8221TIP3 H180055 10.268 6.499 13.526 -0.9196 0.8106 -1.7182 + 8221TIP3 H280056 10.383 6.596 13.512 0.7884 -0.5035 1.9857 + 8222TIP3 OH280057 8.153 0.433 13.944 -0.3144 0.5603 -0.0462 + 8222TIP3 H180058 8.094 0.448 14.018 -0.2502 0.2468 0.0705 + 8222TIP3 H280059 8.236 0.473 13.971 -0.1914 0.1501 0.1949 + 8223TIP3 OH280060 2.770 5.916 9.469 0.3534 0.3165 0.0876 + 8223TIP3 H180061 2.789 5.934 9.561 0.0827 -0.8734 0.3989 + 8223TIP3 H280062 2.857 5.899 9.431 0.4372 0.4693 0.2086 + 8224TIP3 OH280063 8.733 0.502 8.557 -1.1134 0.4292 -0.2047 + 8224TIP3 H180064 8.773 0.435 8.502 -1.3913 1.0955 -1.2444 + 8224TIP3 H280065 8.760 0.479 8.646 0.4939 0.1275 -0.7367 + 8225TIP3 OH280066 10.811 7.361 10.514 0.9207 0.2335 0.3403 + 8225TIP3 H180067 10.865 7.293 10.554 0.1323 -0.0336 0.9730 + 8225TIP3 H280068 10.793 7.422 10.585 0.6052 0.4519 0.0756 + 8226TIP3 OH280069 6.314 5.476 11.672 -0.1605 -0.0317 -0.3116 + 8226TIP3 H180070 6.233 5.452 11.717 -0.5031 1.0652 -0.3135 + 8226TIP3 H280071 6.288 5.544 11.609 0.2614 -1.6557 -2.3562 + 8227TIP3 OH280072 10.115 4.074 12.395 -0.2444 -0.3618 -0.2118 + 8227TIP3 H180073 10.125 4.014 12.469 0.6114 -0.7786 -0.6410 + 8227TIP3 H280074 10.200 4.118 12.389 -0.0988 -0.7595 -1.2945 + 8228TIP3 OH280075 8.981 2.180 10.298 0.0913 0.1412 -0.7688 + 8228TIP3 H180076 9.035 2.258 10.282 1.4156 -0.7945 -1.0434 + 8228TIP3 H280077 9.041 2.118 10.338 -1.1091 -0.5340 0.0026 + 8229TIP3 OH280078 0.952 2.637 14.106 -0.1808 0.2684 -0.1869 + 8229TIP3 H180079 0.917 2.556 14.144 -0.3591 0.2387 -0.4104 + 8229TIP3 H280080 0.913 2.641 14.019 -0.2735 0.6622 -0.1294 + 8230TIP3 OH280081 5.405 8.266 7.999 -0.4288 -1.1275 -0.3083 + 8230TIP3 H180082 5.326 8.223 7.966 -2.7907 1.5966 1.2360 + 8230TIP3 H280083 5.422 8.224 8.083 -0.9805 -0.9436 -0.1006 + 8231TIP3 OH280084 9.351 3.658 12.816 0.0636 -0.2298 0.2081 + 8231TIP3 H180085 9.380 3.744 12.845 -2.0586 0.4795 0.3868 + 8231TIP3 H280086 9.385 3.598 12.882 3.6850 0.0306 -1.1843 + 8232TIP3 OH280087 1.176 -0.019 14.928 0.2836 0.2400 -0.2651 + 8232TIP3 H180088 1.246 0.038 14.896 1.9113 -1.4333 0.1236 + 8232TIP3 H280089 1.154 0.016 15.014 1.6539 0.0281 0.2030 + 8233TIP3 OH280090 9.860 2.500 13.978 -0.0170 0.1134 0.9733 + 8233TIP3 H180091 9.832 2.591 13.977 1.0479 0.4639 1.2137 + 8233TIP3 H280092 9.944 2.500 13.932 -0.4292 -0.9050 0.1859 + 8234TIP3 OH280093 6.730 4.473 12.179 -0.1902 -0.6462 -0.4168 + 8234TIP3 H180094 6.817 4.433 12.174 0.0906 0.0524 -3.1134 + 8234TIP3 H280095 6.747 4.567 12.166 -1.2733 -0.4175 -0.2180 + 8235TIP3 OH280096 4.971 2.672 14.062 -0.5155 0.0523 -0.0519 + 8235TIP3 H180097 4.930 2.602 14.113 -0.6136 -1.8880 -2.5762 + 8235TIP3 H280098 4.901 2.705 14.005 0.4687 -0.7933 -1.8503 + 8236TIP3 OH280099 4.512 8.943 10.785 0.3990 0.6146 0.2546 + 8236TIP3 H180100 4.515 9.035 10.810 -0.0404 0.0820 2.4348 + 8236TIP3 H280101 4.535 8.943 10.691 -0.7435 3.0272 -0.0971 + 8237TIP3 OH280102 9.333 4.146 7.651 -0.2583 -0.3300 -0.7153 + 8237TIP3 H180103 9.390 4.083 7.695 -2.0062 -2.3893 -1.2799 + 8237TIP3 H280104 9.342 4.226 7.703 2.4293 -0.7991 -0.2817 + 8238TIP3 OH280105 7.165 3.077 12.981 0.5231 -0.5170 -0.0225 + 8238TIP3 H180106 7.244 3.048 12.936 0.9779 1.3274 -0.4747 + 8238TIP3 H280107 7.094 3.031 12.936 1.2221 -1.1129 -0.5366 + 8239TIP3 OH280108 6.944 0.703 12.862 0.2033 0.2147 0.2557 + 8239TIP3 H180109 6.938 0.628 12.922 1.4441 -0.2660 -0.1935 + 8239TIP3 H280110 6.917 0.668 12.777 -0.0600 0.5139 0.2103 + 8240TIP3 OH280111 5.640 10.170 10.851 -0.7427 0.1458 -0.2647 + 8240TIP3 H180112 5.663 10.198 10.763 -2.4691 -0.3152 -0.9046 + 8240TIP3 H280113 5.655 10.076 10.852 -1.8780 -0.0540 -0.4885 + 8241TIP3 OH280114 8.608 4.525 14.604 0.5112 -0.0066 0.6300 + 8241TIP3 H180115 8.583 4.463 14.535 -0.7880 1.2290 -0.0551 + 8241TIP3 H280116 8.652 4.471 14.669 -1.4032 -1.8324 0.5228 + 8242TIP3 OH280117 7.275 9.529 9.093 -0.0080 0.0342 0.5261 + 8242TIP3 H180118 7.217 9.455 9.073 -0.0306 -0.2808 1.6639 + 8242TIP3 H280119 7.238 9.602 9.045 -0.1417 -0.6310 -0.4120 + 8243TIP3 OH280120 2.208 9.070 8.755 0.0315 0.3880 0.3649 + 8243TIP3 H180121 2.151 9.017 8.810 0.2137 1.4328 1.5913 + 8243TIP3 H280122 2.286 9.085 8.808 1.4148 -0.8280 -1.1867 + 8244TIP3 OH280123 7.184 5.004 15.675 -0.3696 -0.6040 -0.0154 + 8244TIP3 H180124 7.279 5.003 15.666 0.0584 4.4769 0.8329 + 8244TIP3 H280125 7.169 5.001 15.770 -1.0848 -1.0943 -0.1319 + 8245TIP3 OH280126 2.907 11.669 13.576 0.1830 0.0429 0.2924 + 8245TIP3 H180127 2.925 11.643 13.485 1.3419 -0.3257 0.6151 + 8245TIP3 H280128 2.866 11.592 13.615 -1.3204 0.5573 -0.1784 + 8246TIP3 OH280129 0.460 2.471 10.941 0.1245 -0.5350 0.1845 + 8246TIP3 H180130 0.549 2.440 10.956 0.1204 -1.1197 -0.8838 + 8246TIP3 H280131 0.461 2.504 10.851 -0.6650 -0.2800 0.2636 + 8247TIP3 OH280132 5.524 2.976 11.662 -0.6799 0.0733 0.6481 + 8247TIP3 H180133 5.479 2.999 11.744 -0.2951 0.6721 0.6986 + 8247TIP3 H280134 5.470 3.017 11.593 -0.3507 0.5927 0.6922 + 8248TIP3 OH280135 3.527 5.179 15.153 -0.3676 -0.3196 -0.1305 + 8248TIP3 H180136 3.567 5.106 15.201 2.1782 0.3322 -1.1320 + 8248TIP3 H280137 3.438 5.183 15.188 0.6084 -1.3734 2.8196 + 8249TIP3 OH280138 2.523 9.259 11.760 -0.5795 -0.2439 -0.1557 + 8249TIP3 H180139 2.483 9.229 11.842 -3.3948 0.7141 -1.0634 + 8249TIP3 H280140 2.515 9.354 11.763 1.8347 0.0309 -0.3915 + 8250TIP3 OH280141 6.022 11.420 16.676 -0.1518 0.0440 0.1929 + 8250TIP3 H180142 6.019 11.354 16.606 0.5122 0.3601 -0.1413 + 8250TIP3 H280143 6.095 11.476 16.652 -0.0232 0.2534 1.0697 + 8251TIP3 OH280144 6.160 1.348 7.618 -0.0116 0.7480 -0.4408 + 8251TIP3 H180145 6.162 1.408 7.693 -0.5845 -0.7710 0.8346 + 8251TIP3 H280146 6.250 1.319 7.607 0.5277 2.7273 -1.8791 + 8252TIP3 OH280147 3.044 3.296 13.543 -0.3033 -0.5187 -0.6410 + 8252TIP3 H180148 3.096 3.355 13.489 0.1234 -0.6703 -0.4044 + 8252TIP3 H280149 3.006 3.233 13.481 0.0508 -0.5935 -0.7801 + 8253TIP3 OH280150 1.351 8.958 8.223 0.0448 -0.2381 1.0057 + 8253TIP3 H180151 1.301 8.895 8.171 -0.0798 -0.9812 1.9863 + 8253TIP3 H280152 1.381 9.023 8.160 -4.1097 1.6101 0.5939 + 8254TIP3 OH280153 3.590 4.449 9.025 0.3810 -0.1335 -0.0649 + 8254TIP3 H180154 3.647 4.427 8.952 -0.0501 -0.3433 -0.3401 + 8254TIP3 H280155 3.626 4.530 9.060 0.0866 0.4393 -1.0506 + 8255TIP3 OH280156 1.112 9.379 8.585 -0.2775 -0.4938 0.3321 + 8255TIP3 H180157 1.086 9.460 8.629 -1.1506 0.6049 -2.0766 + 8255TIP3 H280158 1.206 9.389 8.568 -0.5110 0.3267 -0.5286 + 8256TIP3 OH280159 10.001 9.084 13.524 -0.3085 -0.4573 0.3916 + 8256TIP3 H180160 10.060 9.128 13.464 3.2626 -1.6497 2.6704 + 8256TIP3 H280161 9.993 8.995 13.489 -3.1894 0.3752 -1.3665 + 8257TIP3 OH280162 6.322 11.499 13.172 -0.4574 -0.6400 0.4631 + 8257TIP3 H180163 6.239 11.483 13.216 -0.8497 0.3309 0.0863 + 8257TIP3 H280164 6.345 11.414 13.134 -1.3604 -0.8791 0.4263 + 8258TIP3 OH280165 0.294 7.720 13.031 0.1350 0.4923 0.6283 + 8258TIP3 H180166 0.259 7.756 12.949 1.8104 -0.9619 -0.7999 + 8258TIP3 H280167 0.384 7.752 13.034 0.2804 0.0157 1.5902 + 8259TIP3 OH280168 10.289 3.967 9.825 -0.7420 -0.0027 -0.3185 + 8259TIP3 H180169 10.195 3.955 9.844 -0.5994 1.2445 1.5035 + 8259TIP3 H280170 10.316 4.037 9.884 1.1578 0.3011 -1.4730 + 8260TIP3 OH280171 9.742 2.526 15.930 -0.4876 0.0899 -0.0663 + 8260TIP3 H180172 9.659 2.511 15.884 0.4549 -1.2210 -1.4113 + 8260TIP3 H280173 9.809 2.513 15.863 0.8180 1.6003 0.8742 + 8261TIP3 OH280174 6.620 0.904 9.512 -1.0366 -0.2206 -0.1880 + 8261TIP3 H180175 6.591 0.824 9.557 -1.9784 0.1614 -0.0866 + 8261TIP3 H280176 6.589 0.892 9.422 -2.2757 0.5509 0.1112 + 8262TIP3 OH280177 1.839 8.969 13.098 -0.0649 0.2540 -0.5364 + 8262TIP3 H180178 1.883 8.982 13.182 0.3492 1.2262 -0.8785 + 8262TIP3 H280179 1.749 8.948 13.120 0.5309 -1.7189 0.1903 + 8263TIP3 OH280180 3.938 4.468 7.016 -0.2794 0.3422 0.3789 + 8263TIP3 H180181 3.934 4.563 7.003 -1.0871 0.2194 -0.4177 + 8263TIP3 H280182 3.885 4.433 6.945 1.2021 -0.7824 -0.2367 + 8264TIP3 OH280183 5.097 3.882 6.466 0.3590 0.1727 0.6739 + 8264TIP3 H180184 5.079 3.883 6.560 -4.0745 0.5600 0.0495 + 8264TIP3 H280185 5.096 3.974 6.440 -2.5233 -0.0049 -0.1922 + 8265TIP3 OH280186 9.728 7.519 15.161 0.3069 0.0065 0.1089 + 8265TIP3 H180187 9.799 7.528 15.225 0.7208 -0.6189 -0.2398 + 8265TIP3 H280188 9.675 7.447 15.195 0.5999 -0.4133 -0.2976 + 8266TIP3 OH280189 11.560 4.543 14.518 -0.2459 0.3358 -0.6972 + 8266TIP3 H180190 11.570 4.637 14.530 -1.3730 0.3129 0.6423 + 8266TIP3 H280191 11.569 4.529 14.424 -0.5886 1.8404 -0.9726 + 8267TIP3 OH280192 9.733 10.549 12.644 -0.5875 -0.3227 0.1616 + 8267TIP3 H180193 9.789 10.496 12.587 0.9903 1.6212 -0.1916 + 8267TIP3 H280194 9.657 10.572 12.589 0.5257 0.8574 -0.9489 + 8268TIP3 OH280195 3.144 2.356 13.565 -0.4815 -0.5504 -0.0246 + 8268TIP3 H180196 3.215 2.380 13.625 -0.0878 0.4277 -0.8662 + 8268TIP3 H280197 3.139 2.428 13.503 -1.2673 -1.2822 -0.8356 + 8269TIP3 OH280198 9.388 2.554 12.940 -0.1526 -0.7335 -0.3491 + 8269TIP3 H180199 9.483 2.569 12.932 -0.1212 -1.1589 -0.7988 + 8269TIP3 H280200 9.363 2.514 12.857 -0.6636 -0.9673 -0.0850 + 8270TIP3 OH280201 6.800 8.511 8.635 0.3636 0.4720 0.4862 + 8270TIP3 H180202 6.892 8.537 8.641 0.5565 -0.2798 0.8713 + 8270TIP3 H280203 6.797 8.422 8.669 -0.2572 -0.0966 -0.9639 + 8271TIP3 OH280204 7.524 11.366 14.352 -0.1029 -0.5847 0.5396 + 8271TIP3 H180205 7.595 11.345 14.413 0.7338 0.2110 -0.1393 + 8271TIP3 H280206 7.533 11.301 14.282 -1.0125 -1.4447 1.1940 + 8272TIP3 OH280207 8.100 4.513 14.485 -1.0327 0.2183 0.1395 + 8272TIP3 H180208 8.090 4.607 14.466 1.7191 0.7516 0.8790 + 8272TIP3 H280209 8.177 4.487 14.434 -2.1725 -1.8737 -0.6268 + 8273TIP3 OH280210 3.550 8.990 11.143 -0.4569 0.1671 0.4689 + 8273TIP3 H180211 3.573 8.917 11.200 0.9062 0.0630 -0.1712 + 8273TIP3 H280212 3.585 9.067 11.188 0.4857 0.1016 -0.1424 + 8274TIP3 OH280213 10.287 1.352 10.897 -0.0717 -0.6211 -0.3785 + 8274TIP3 H180214 10.368 1.396 10.874 0.0417 -0.5548 0.1380 + 8274TIP3 H280215 10.218 1.410 10.862 0.0960 -0.6750 -0.8089 + 8275TIP3 OH280216 9.524 8.754 11.470 0.2258 -0.4149 0.2241 + 8275TIP3 H180217 9.605 8.703 11.461 1.0112 0.9044 -0.4350 + 8275TIP3 H280218 9.547 8.823 11.533 -0.3932 -0.0280 0.0229 + 8276TIP3 OH280219 2.115 9.204 12.756 -0.2780 -0.7368 -0.2755 + 8276TIP3 H180220 2.141 9.222 12.846 -1.2628 -1.6024 0.2068 + 8276TIP3 H280221 2.177 9.137 12.726 1.1500 0.7874 -0.8662 + 8277TIP3 OH280222 10.182 4.025 10.306 0.1009 -0.2583 -0.3214 + 8277TIP3 H180223 10.109 4.082 10.331 0.8384 0.2333 0.7784 + 8277TIP3 H280224 10.211 4.060 10.222 0.6960 1.1852 0.4378 + 8278TIP3 OH280225 9.559 2.386 13.938 0.4178 -0.6909 -0.4467 + 8278TIP3 H180226 9.501 2.332 13.885 1.6855 -1.5872 -0.9874 + 8278TIP3 H280227 9.647 2.360 13.910 1.0814 0.3759 0.5784 + 8279TIP3 OH280228 9.792 4.220 9.036 0.1218 0.0640 0.1378 + 8279TIP3 H180229 9.865 4.280 9.053 0.6497 -0.2831 -0.7934 + 8279TIP3 H280230 9.786 4.166 9.115 0.4303 0.5410 0.4932 + 8280TIP3 OH280231 11.258 7.031 14.938 -0.3098 -0.4477 -0.1378 + 8280TIP3 H180232 11.219 6.979 14.867 -0.7329 -0.7890 0.3353 + 8280TIP3 H280233 11.197 7.104 14.949 -1.1584 -1.2785 0.9807 + 8281TIP3 OH280234 7.886 10.579 8.984 0.1129 -0.0471 0.0121 + 8281TIP3 H180235 7.866 10.490 8.954 -0.0693 0.8761 -3.0176 + 8281TIP3 H280236 7.981 10.584 8.981 0.0756 0.5265 -2.3863 + 8282TIP3 OH280237 9.297 9.041 9.354 -0.4292 -0.4873 -0.2205 + 8282TIP3 H180238 9.364 8.973 9.362 -0.2208 -0.2648 -0.0692 + 8282TIP3 H280239 9.241 9.028 9.430 0.8775 0.8872 1.0437 + 8283TIP3 OH280240 3.511 7.809 7.785 0.3970 -0.2107 -0.6958 + 8283TIP3 H180241 3.525 7.883 7.844 -1.2225 -1.0646 0.8454 + 8283TIP3 H280242 3.521 7.846 7.697 2.2797 1.2309 0.0617 + 8284TIP3 OH280243 2.746 3.547 12.996 -0.2188 0.1220 -0.0436 + 8284TIP3 H180244 2.826 3.550 12.943 1.3058 -1.0981 2.0236 + 8284TIP3 H280245 2.705 3.632 12.983 3.5921 2.5409 1.8875 + 8285TIP3 OH280246 2.028 0.145 10.319 0.1000 -0.3011 0.6026 + 8285TIP3 H180247 1.971 0.164 10.394 1.0916 0.7393 1.1207 + 8285TIP3 H280248 2.107 0.196 10.335 0.4025 -0.1770 -1.0878 + 8286TIP3 OH280249 11.025 4.986 8.164 0.1804 -0.6167 -0.0614 + 8286TIP3 H180250 11.043 5.076 8.191 -0.9905 0.0193 -1.2755 + 8286TIP3 H280251 11.091 4.967 8.097 0.6169 -0.7902 0.4073 + 8287TIP3 OH280252 2.669 5.145 14.839 0.1022 -0.0980 0.0452 + 8287TIP3 H180253 2.745 5.125 14.894 0.2088 -0.0212 -0.0738 + 8287TIP3 H280254 2.611 5.196 14.896 1.1926 1.8913 -0.5458 + 8288TIP3 OH280255 7.609 9.984 15.199 -0.0091 -0.7410 0.5484 + 8288TIP3 H180256 7.612 9.945 15.112 0.8338 0.3657 0.0726 + 8288TIP3 H280257 7.515 9.984 15.221 -0.1879 -1.4321 -0.1519 + 8289TIP3 OH280258 8.866 10.601 11.439 -0.1361 0.0365 -0.7410 + 8289TIP3 H180259 8.919 10.667 11.486 -0.8492 -0.3276 0.6370 + 8289TIP3 H280260 8.930 10.545 11.397 0.5644 0.1478 0.1401 + 8290TIP3 OH280261 7.774 3.705 12.484 0.1978 0.0917 -0.2886 + 8290TIP3 H180262 7.738 3.644 12.548 0.2380 1.6684 1.3235 + 8290TIP3 H280263 7.698 3.739 12.437 0.1389 -0.8215 -0.8796 + 8291TIP3 OH280264 0.061 7.572 12.065 -0.5594 -0.0746 0.2652 + 8291TIP3 H180265 0.002 7.617 12.125 0.2842 1.1411 0.2308 + 8291TIP3 H280266 0.061 7.481 12.095 -0.8721 0.3175 1.5340 + 8292TIP3 OH280267 2.777 0.481 8.074 0.4280 -0.0039 -0.1750 + 8292TIP3 H180268 2.767 0.565 8.119 1.2058 0.3780 -0.6863 + 8292TIP3 H280269 2.859 0.446 8.107 -0.2828 -0.9588 0.6335 + 8293TIP3 OH280270 9.061 2.782 13.638 0.0175 0.8317 0.2274 + 8293TIP3 H180271 9.013 2.851 13.684 -0.6424 1.6130 -1.5607 + 8293TIP3 H280272 9.152 2.813 13.635 0.0513 0.8092 0.9106 + 8294TIP3 OH280273 9.790 7.476 15.431 -0.1878 0.1865 0.2641 + 8294TIP3 H180274 9.811 7.554 15.481 1.3760 -1.1748 1.8769 + 8294TIP3 H280275 9.700 7.455 15.456 -0.4015 1.1066 0.2808 + 8295TIP3 OH280276 8.869 10.650 12.000 0.0832 -0.0034 -0.5806 + 8295TIP3 H180277 8.881 10.560 11.970 -3.3713 0.1103 -2.8234 + 8295TIP3 H280278 8.827 10.641 12.085 0.4119 -0.4987 -0.4636 + 8296TIP3 OH280279 1.710 0.224 15.727 0.0324 0.1675 -0.1623 + 8296TIP3 H180280 1.709 0.259 15.637 -0.4799 1.8350 0.4488 + 8296TIP3 H280281 1.620 0.234 15.758 0.6050 1.4709 1.1836 + 8297TIP3 OH280282 3.446 4.766 10.946 -0.3293 -0.0701 0.1302 + 8297TIP3 H180283 3.408 4.679 10.940 -1.1196 0.2803 -0.1151 + 8297TIP3 H280284 3.385 4.815 11.002 -0.0499 0.4018 0.0328 + 8298TIP3 OH280285 2.516 0.422 10.063 -0.0365 0.1301 -0.0716 + 8298TIP3 H180286 2.524 0.402 10.156 -0.7250 0.9816 0.1718 + 8298TIP3 H280287 2.422 0.432 10.048 0.0594 -0.1041 -0.8882 + 8299TIP3 OH280288 7.605 6.497 13.655 0.5624 0.2540 0.7635 + 8299TIP3 H180289 7.678 6.525 13.711 1.9979 1.1166 -1.4187 + 8299TIP3 H280290 7.577 6.577 13.611 -0.1240 -0.5040 -0.2020 + 8300TIP3 OH280291 0.455 8.223 10.963 -0.4488 0.3686 0.3598 + 8300TIP3 H180292 0.492 8.191 10.881 -1.6907 -1.8318 0.5841 + 8300TIP3 H280293 0.368 8.182 10.967 -0.5274 0.6459 2.6373 + 8301TIP3 OH280294 3.668 0.675 14.634 0.3902 -0.1913 -0.3430 + 8301TIP3 H180295 3.655 0.770 14.643 1.7649 -0.1329 1.7736 + 8301TIP3 H280296 3.595 0.636 14.683 0.6713 -0.1767 0.0930 + 8302TIP3 OH280297 8.196 7.042 9.277 0.0495 0.5771 -0.2154 + 8302TIP3 H180298 8.183 6.976 9.209 0.2710 -1.3466 1.5219 + 8302TIP3 H280299 8.149 7.007 9.354 -0.0089 2.5522 0.7202 + 8303TIP3 OH280300 3.854 8.766 12.002 0.4607 -0.3165 0.3587 + 8303TIP3 H180301 3.843 8.836 12.066 0.1509 -0.9686 1.0422 + 8303TIP3 H280302 3.949 8.752 11.999 0.6334 0.9438 -0.7007 + 8304TIP3 OH280303 6.427 11.547 8.241 -0.1959 -0.4412 0.3789 + 8304TIP3 H180304 6.368 11.564 8.167 -0.1374 0.2264 0.4847 + 8304TIP3 H280305 6.481 11.473 8.211 0.2203 0.1960 -0.4846 + 8305TIP3 OH280306 8.514 8.504 15.787 0.7384 -0.1193 -0.4312 + 8305TIP3 H180307 8.591 8.482 15.735 1.7975 -0.9738 1.3953 + 8305TIP3 H280308 8.544 8.568 15.850 0.1694 -0.9961 0.7831 + 8306TIP3 OH280309 9.398 7.464 7.937 0.7689 0.1467 0.3006 + 8306TIP3 H180310 9.343 7.535 7.905 1.1185 0.8319 1.1590 + 8306TIP3 H280311 9.337 7.394 7.960 0.5480 -0.6961 -2.5001 + 8307TIP3 OH280312 5.978 1.406 10.864 0.1994 0.5275 -0.0810 + 8307TIP3 H180313 6.032 1.374 10.936 -0.9242 -0.0097 0.5658 + 8307TIP3 H280314 5.893 1.362 10.877 -0.9363 2.5928 -0.0686 + 8308TIP3 OH280315 5.312 2.024 12.882 0.3825 -0.3465 0.1341 + 8308TIP3 H180316 5.259 1.953 12.918 1.6980 -1.2087 0.4347 + 8308TIP3 H280317 5.336 1.994 12.794 0.6919 -0.1543 0.1505 + 8309TIP3 OH280318 5.290 6.356 13.273 -0.2617 -0.9427 0.1040 + 8309TIP3 H180319 5.354 6.397 13.215 0.8007 -2.3510 0.2281 + 8309TIP3 H280320 5.247 6.430 13.317 1.2318 0.0558 -0.0384 + 8310TIP3 OH280321 0.654 7.395 13.695 0.6280 0.3197 0.2639 + 8310TIP3 H180322 0.621 7.464 13.753 -1.7085 -0.8801 0.5012 + 8310TIP3 H280323 0.730 7.359 13.741 0.4269 1.1530 1.2874 + 8311TIP3 OH280324 3.731 4.966 14.190 -0.3216 0.7701 -0.3242 + 8311TIP3 H180325 3.654 4.911 14.174 -0.7881 1.1740 0.4888 + 8311TIP3 H280326 3.805 4.910 14.167 -0.8255 0.1301 -0.4266 + 8312TIP3 OH280327 3.699 11.487 12.385 -0.2205 0.4570 -0.3172 + 8312TIP3 H180328 3.739 11.401 12.391 -0.9563 0.0154 -1.4046 + 8312TIP3 H280329 3.744 11.540 12.452 -0.5292 -1.0580 1.1576 + 8313TIP3 OH280330 1.415 3.960 11.975 -0.0821 0.0431 -0.1637 + 8313TIP3 H180331 1.460 3.884 11.939 -2.1432 -0.0907 -2.7763 + 8313TIP3 H280332 1.430 4.029 11.911 -3.8140 -0.1773 -1.5465 + 8314TIP3 OH280333 10.718 0.668 12.913 0.3976 0.1830 -0.3970 + 8314TIP3 H180334 10.801 0.637 12.948 1.6145 0.7218 -2.6505 + 8314TIP3 H280335 10.733 0.760 12.893 -0.4390 0.0611 -1.6881 + 8315TIP3 OH280336 5.845 2.372 9.980 -0.2952 -0.0292 0.4212 + 8315TIP3 H180337 5.927 2.325 9.968 -1.2901 -1.6526 -0.3560 + 8315TIP3 H280338 5.778 2.312 9.946 -1.7072 1.6168 0.1669 + 8316TIP3 OH280339 4.415 1.402 15.428 0.4295 0.6025 0.4669 + 8316TIP3 H180340 4.475 1.464 15.468 1.4506 -0.3997 0.5327 + 8316TIP3 H280341 4.457 1.377 15.346 0.5709 -0.7985 0.9369 + 8317TIP3 OH280342 2.809 0.769 12.214 0.1403 0.4140 0.0156 + 8317TIP3 H180343 2.800 0.730 12.301 2.3543 -0.3623 -0.0312 + 8317TIP3 H280344 2.821 0.694 12.156 0.2785 0.9883 -0.7093 + 8318TIP3 OH280345 1.071 6.282 13.513 -0.1733 -0.2931 0.2074 + 8318TIP3 H180346 1.129 6.335 13.568 0.7314 -0.4833 -0.5582 + 8318TIP3 H280347 0.986 6.325 13.521 -0.6033 -1.4868 3.4256 + 8319TIP3 OH280348 11.510 0.508 14.249 0.2547 0.3956 -0.1759 + 8319TIP3 H180349 11.539 0.585 14.202 -0.4889 0.4581 -0.5524 + 8319TIP3 H280350 11.502 0.440 14.182 0.9280 -0.0225 0.1574 + 8320TIP3 OH280351 6.053 3.105 12.957 -0.8453 0.2099 -0.2085 + 8320TIP3 H180352 6.112 3.175 12.986 -0.8543 0.2269 -0.2308 + 8320TIP3 H280353 6.110 3.032 12.935 -0.8821 -0.0776 0.6144 + 8321TIP3 OH280354 11.444 11.258 8.513 -0.1508 0.0542 -0.1586 + 8321TIP3 H180355 11.416 11.191 8.452 1.3581 -1.5414 0.8046 + 8321TIP3 H280356 11.404 11.232 8.597 0.8058 0.0666 0.3178 + 8322TIP3 OH280357 9.656 11.285 11.633 0.0178 0.4453 -0.4485 + 8322TIP3 H180358 9.664 11.197 11.672 0.8235 0.7652 0.1568 + 8322TIP3 H280359 9.696 11.276 11.547 1.2674 0.4887 0.0929 + 8323TIP3 OH280360 3.196 10.433 14.476 0.1188 -0.5303 -0.0139 + 8323TIP3 H180361 3.281 10.392 14.493 1.0944 0.4739 -2.0092 + 8323TIP3 H280362 3.151 10.431 14.560 2.1522 -1.0050 1.1497 + 8324TIP3 OH280363 2.917 9.055 8.917 -0.0453 0.3405 0.6543 + 8324TIP3 H180364 2.865 9.126 8.955 -2.2353 -1.5020 1.2817 + 8324TIP3 H280365 3.006 9.090 8.916 -0.8270 2.6419 2.0477 + 8325TIP3 OH280366 0.499 11.579 14.102 0.0717 -0.0379 -0.6138 + 8325TIP3 H180367 0.549 11.515 14.051 -0.6514 -0.8922 -0.3009 + 8325TIP3 H280368 0.508 11.661 14.055 2.0739 -0.0693 -0.3507 + 8326TIP3 OH280369 1.907 11.067 9.219 -0.5910 -0.8634 -0.3091 + 8326TIP3 H180370 1.847 11.100 9.285 1.3770 2.6082 -0.0240 + 8326TIP3 H280371 1.851 11.029 9.151 -2.9632 0.6773 0.6896 + 8327TIP3 OH280372 0.956 6.296 14.625 -0.0439 -0.0186 0.2648 + 8327TIP3 H180373 0.887 6.237 14.655 0.6842 -0.1576 1.7221 + 8327TIP3 H280374 1.013 6.241 14.570 -1.9065 0.4616 -2.3456 + 8328TIP3 OH280375 3.911 3.118 9.496 0.1120 -0.7030 0.1820 + 8328TIP3 H180376 3.842 3.097 9.559 0.2864 2.1071 1.4531 + 8328TIP3 H280377 3.991 3.082 9.535 -0.4062 -3.0973 -0.8147 + 8329TIP3 OH280378 7.816 0.023 11.823 -0.9481 -0.3271 0.0473 + 8329TIP3 H180379 7.874 0.097 11.800 -1.3202 0.3527 1.2264 + 8329TIP3 H280380 7.741 0.033 11.764 -2.0123 1.5502 1.6188 + 8330TIP3 OH280381 8.483 1.710 13.882 0.8535 -0.2692 -0.2845 + 8330TIP3 H180382 8.488 1.630 13.830 -0.3192 -0.8950 0.5202 + 8330TIP3 H280383 8.468 1.679 13.971 0.3686 0.8457 0.0348 + 8331TIP3 OH280384 2.200 8.030 14.760 -0.3935 -0.2936 -0.2797 + 8331TIP3 H180385 2.265 7.973 14.719 0.9067 1.2468 -0.4733 + 8331TIP3 H280386 2.232 8.042 14.850 0.4616 1.6307 -0.7827 + 8332TIP3 OH280387 11.461 11.688 8.450 -0.6016 0.4743 -0.6527 + 8332TIP3 H180388 11.399 11.757 8.428 -0.4447 1.0782 0.7267 + 8332TIP3 H280389 11.480 11.646 8.366 -2.7494 0.3515 -1.1429 + 8333TIP3 OH280390 8.420 10.689 10.379 -0.4100 -0.1615 -0.1629 + 8333TIP3 H180391 8.418 10.785 10.372 -1.0085 -0.2066 -0.6622 + 8333TIP3 H280392 8.328 10.663 10.375 -0.2267 -0.7786 -0.3459 + 8334TIP3 OH280393 4.319 1.674 13.085 -0.0309 0.2099 -0.3104 + 8334TIP3 H180394 4.291 1.725 13.009 -0.9250 -0.0212 -0.1432 + 8334TIP3 H280395 4.366 1.599 13.048 0.4620 0.6444 -0.5881 + 8335TIP3 OH280396 1.422 5.280 11.677 0.1163 -0.6012 0.2500 + 8335TIP3 H180397 1.401 5.254 11.587 -1.3649 0.1987 0.3336 + 8335TIP3 H280398 1.404 5.201 11.729 -1.3919 -0.3729 0.1238 + 8336TIP3 OH280399 8.181 6.103 12.390 0.0540 -0.2592 0.1556 + 8336TIP3 H180400 8.087 6.111 12.400 -0.0287 -0.2947 -0.5622 + 8336TIP3 H280401 8.193 6.066 12.303 0.7891 1.1776 -0.3730 + 8337TIP3 OH280402 7.391 3.763 14.776 -0.2920 -0.2709 0.5604 + 8337TIP3 H180403 7.420 3.846 14.814 -0.2590 -0.0467 0.0461 + 8337TIP3 H280404 7.362 3.711 14.851 2.1144 -0.7844 1.2028 + 8338TIP3 OH280405 5.006 0.389 13.427 0.1923 -0.0169 -0.8236 + 8338TIP3 H180406 5.011 0.449 13.502 0.9080 0.3820 -1.1883 + 8338TIP3 H280407 5.072 0.421 13.366 -0.3192 -0.4024 -1.5878 + 8339TIP3 OH280408 10.503 6.795 9.861 -0.4305 -0.0495 0.5239 + 8339TIP3 H180409 10.524 6.851 9.787 -2.4863 0.5311 0.3172 + 8339TIP3 H280410 10.587 6.764 9.893 0.7723 2.7632 0.3333 + 8340TIP3 OH280411 6.464 1.714 15.099 0.0881 -0.1284 -0.1187 + 8340TIP3 H180412 6.398 1.645 15.109 -1.5052 1.5847 2.6891 + 8340TIP3 H280413 6.414 1.791 15.074 1.3021 0.7583 0.1253 + 8341TIP3 OH280414 9.659 8.089 12.964 0.3901 -0.4057 -0.4728 + 8341TIP3 H180415 9.568 8.066 12.986 -0.1479 1.4248 -0.6085 + 8341TIP3 H280416 9.699 8.006 12.939 -0.8266 -1.4941 1.0072 + 8342TIP3 OH280417 3.177 8.793 14.786 -0.1091 -0.3967 -0.1050 + 8342TIP3 H180418 3.234 8.866 14.806 -0.5861 0.1203 -0.6032 + 8342TIP3 H280419 3.176 8.740 14.866 -1.0259 0.9866 0.8368 + 8343TIP3 OH280420 4.448 5.240 10.051 0.0995 -0.2912 0.0818 + 8343TIP3 H180421 4.412 5.328 10.056 -0.8742 -0.6472 -0.4378 + 8343TIP3 H280422 4.504 5.233 10.128 -0.2522 0.5813 0.4368 + 8344TIP3 OH280423 3.401 6.660 10.537 0.3046 -0.2356 0.2222 + 8344TIP3 H180424 3.429 6.656 10.445 -0.2327 -0.8287 0.0759 + 8344TIP3 H280425 3.310 6.690 10.532 0.9297 1.9372 0.6978 + 8345TIP3 OH280426 4.155 7.881 12.620 0.1852 -0.1737 -0.0171 + 8345TIP3 H180427 4.236 7.831 12.628 -0.3139 -0.9483 0.3092 + 8345TIP3 H280428 4.175 7.965 12.662 0.1875 -1.1314 2.0565 + 8346TIP3 OH280429 2.959 7.552 13.179 -0.4317 -0.1817 0.4374 + 8346TIP3 H180430 2.950 7.597 13.095 0.9982 -0.6596 0.0087 + 8346TIP3 H280431 2.969 7.623 13.243 2.5723 0.2053 -0.3157 + 8347TIP3 OH280432 3.476 10.933 11.579 0.4929 -0.3511 -0.3511 + 8347TIP3 H180433 3.456 10.843 11.606 0.1581 -0.0131 0.5368 + 8347TIP3 H280434 3.536 10.922 11.504 1.2578 -1.3055 0.3647 + 8348TIP3 OH280435 3.878 0.449 13.130 0.2509 0.6215 -0.1702 + 8348TIP3 H180436 3.791 0.427 13.164 0.5816 -1.2745 -0.4496 + 8348TIP3 H280437 3.880 0.545 13.129 -1.9294 0.7031 -0.4102 + 8349TIP3 OH280438 9.993 3.457 8.109 -0.1669 -0.6522 0.7943 + 8349TIP3 H180439 10.008 3.546 8.139 -0.8427 -0.7128 1.3379 + 8349TIP3 H280440 9.989 3.464 8.014 0.1871 -0.1723 0.8097 + 8350TIP3 OH280441 4.204 2.094 11.636 -0.3816 -0.1271 0.0539 + 8350TIP3 H180442 4.125 2.131 11.675 -0.7416 -2.1040 1.3360 + 8350TIP3 H280443 4.272 2.161 11.650 -1.1274 0.3279 1.7194 + 8351TIP3 OH280444 1.510 9.973 11.387 -0.5662 -0.2032 0.1360 + 8351TIP3 H180445 1.599 9.958 11.353 0.2402 0.0408 1.9911 + 8351TIP3 H280446 1.497 10.067 11.378 -0.1645 -0.0672 0.8835 + 8352TIP3 OH280447 11.594 0.032 9.946 -0.4418 0.4992 -0.2441 + 8352TIP3 H180448 11.572 0.118 9.910 1.3450 0.4852 -1.4832 + 8352TIP3 H280449 11.678 0.045 9.991 -0.6303 -0.3933 0.3927 + 8353TIP3 OH280450 3.585 3.607 15.560 -0.2122 -0.4666 0.2519 + 8353TIP3 H180451 3.645 3.534 15.572 -1.8844 -1.6169 2.4469 + 8353TIP3 H280452 3.611 3.670 15.628 1.4606 1.2732 -1.8565 + 8354TIP3 OH280453 8.045 7.968 12.601 0.1900 0.3611 -0.0346 + 8354TIP3 H180454 8.103 7.925 12.663 -0.4439 -2.0901 -1.0314 + 8354TIP3 H280455 8.006 8.040 12.651 -1.0006 -2.0265 2.7893 + 8355TIP3 OH280456 0.393 2.186 12.442 -0.0738 0.0069 0.7047 + 8355TIP3 H180457 0.470 2.237 12.468 -0.0389 0.3154 0.0055 + 8355TIP3 H280458 0.319 2.234 12.478 0.0409 -0.1913 1.2202 + 8356TIP3 OH280459 5.346 9.256 14.693 0.7757 -0.8622 -0.4740 + 8356TIP3 H180460 5.291 9.180 14.678 -0.5339 0.4647 -2.9193 + 8356TIP3 H280461 5.417 9.248 14.630 0.4742 0.0418 -0.9498 + 8357TIP3 OH280462 9.065 4.629 15.945 -0.1558 0.5837 0.6617 + 8357TIP3 H180463 9.142 4.595 15.990 0.3034 1.4048 0.5267 + 8357TIP3 H280464 9.021 4.683 16.011 -0.5168 0.2679 0.6815 + 8358TIP3 OH280465 0.641 6.713 7.544 0.3058 -0.1195 -0.1848 + 8358TIP3 H180466 0.557 6.674 7.522 0.7169 -0.9605 -0.2980 + 8358TIP3 H280467 0.702 6.640 7.546 0.8460 0.3424 0.8933 + 8359TIP3 OH280468 11.346 6.204 11.312 -0.0544 -0.0593 0.5102 + 8359TIP3 H180469 11.331 6.298 11.307 -1.0623 -0.0640 2.2940 + 8359TIP3 H280470 11.262 6.168 11.340 0.0687 -1.6165 -0.9527 + 8360TIP3 OH280471 2.391 4.529 15.162 -0.0109 0.3642 0.3282 + 8360TIP3 H180472 2.423 4.449 15.204 0.7754 0.5600 0.1156 + 8360TIP3 H280473 2.304 4.506 15.130 0.4756 -0.6243 -0.3237 + 8361TIP3 OH280474 2.330 7.850 12.351 -0.0099 -0.5558 0.1820 + 8361TIP3 H180475 2.392 7.914 12.316 0.8575 -0.4201 1.8417 + 8361TIP3 H280476 2.281 7.819 12.275 -1.0494 2.6406 -0.5886 + 8362TIP3 OH280477 0.253 4.073 8.097 0.0025 -0.9386 -0.2539 + 8362TIP3 H180478 0.347 4.082 8.112 -0.0819 1.4956 -0.7273 + 8362TIP3 H280479 0.219 4.040 8.180 0.9167 1.3295 1.1253 + 8363TIP3 OH280480 6.522 8.000 9.814 0.1423 -0.0960 -0.4098 + 8363TIP3 H180481 6.432 8.015 9.842 0.2972 -2.3131 1.7097 + 8363TIP3 H280482 6.526 8.033 9.725 -2.0818 2.2129 0.2299 + 8364TIP3 OH280483 10.306 3.645 15.685 0.3828 0.2750 0.1439 + 8364TIP3 H180484 10.292 3.732 15.723 -0.7505 0.7541 -1.2982 + 8364TIP3 H280485 10.294 3.584 15.758 -1.9694 1.1480 0.5598 + 8365TIP3 OH280486 3.450 10.846 15.043 -0.0324 0.2105 0.1090 + 8365TIP3 H180487 3.391 10.797 15.100 -1.0909 2.0730 0.6974 + 8365TIP3 H280488 3.393 10.900 14.989 1.0363 2.6515 1.2170 + 8366TIP3 OH280489 6.094 11.129 11.823 0.0433 -0.4486 -0.5809 + 8366TIP3 H180490 6.004 11.153 11.800 -0.5712 -1.9425 0.1373 + 8366TIP3 H280491 6.096 11.134 11.919 0.5652 -0.9650 -0.5592 + 8367TIP3 OH280492 2.454 3.559 12.767 0.2533 0.2537 -0.0531 + 8367TIP3 H180493 2.406 3.501 12.707 1.1935 0.6250 -1.2148 + 8367TIP3 H280494 2.487 3.501 12.835 -0.7820 -0.1943 0.0906 + 8368TIP3 OH280495 5.761 6.273 11.870 0.3445 -0.0033 -0.0942 + 8368TIP3 H180496 5.704 6.346 11.895 -0.2526 -0.2786 -0.6137 + 8368TIP3 H280497 5.834 6.277 11.932 0.6383 1.4051 -0.5060 + 8369TIP3 OH280498 9.174 5.367 10.804 0.1339 -0.4639 0.0808 + 8369TIP3 H180499 9.182 5.309 10.880 0.7562 -0.6238 -0.1022 + 8369TIP3 H280500 9.164 5.454 10.842 -0.5162 -0.6536 0.3537 + 8370TIP3 OH280501 9.853 8.630 9.149 -0.1657 -0.4087 -0.4268 + 8370TIP3 H180502 9.822 8.561 9.207 1.4022 0.2203 1.2938 + 8370TIP3 H280503 9.865 8.588 9.064 -0.3194 -1.9524 0.2898 + 8371TIP3 OH280504 0.025 0.438 15.029 0.5431 0.0261 -0.1915 + 8371TIP3 H180505 0.032 0.517 14.975 0.5657 0.3838 0.3238 + 8371TIP3 H280506 0.070 0.461 15.110 1.6071 -0.9306 -0.4813 + 8372TIP3 OH280507 3.046 6.728 10.087 -0.7389 0.1315 -0.4750 + 8372TIP3 H180508 2.966 6.724 10.035 -1.9773 -0.0144 1.3441 + 8372TIP3 H280509 3.037 6.658 10.152 0.5714 0.5156 0.1622 + 8373TIP3 OH280510 4.554 0.572 10.830 -0.7444 -0.1381 -0.8349 + 8373TIP3 H180511 4.635 0.541 10.790 -0.3852 -2.2943 1.3092 + 8373TIP3 H280512 4.575 0.582 10.923 -2.6391 0.4171 -0.4103 + 8374TIP3 OH280513 11.379 1.603 14.039 -0.0696 0.0987 -0.6912 + 8374TIP3 H180514 11.370 1.690 13.998 0.1647 0.6358 0.3503 + 8374TIP3 H280515 11.382 1.622 14.133 1.8483 -0.8885 -0.5116 + 8375TIP3 OH280516 5.690 9.981 14.579 -0.6778 0.1070 0.1541 + 8375TIP3 H180517 5.688 9.992 14.674 2.6108 -0.4163 0.3982 + 8375TIP3 H280518 5.598 9.977 14.553 -1.7230 2.2640 3.0380 + 8376TIP3 OH280519 5.255 9.512 13.779 0.3714 -0.2925 -0.1824 + 8376TIP3 H180520 5.293 9.507 13.691 -0.6289 1.2644 -0.7432 + 8376TIP3 H280521 5.164 9.487 13.767 0.6944 -2.1133 0.8183 + 8377TIP3 OH280522 10.537 10.114 12.993 0.2663 -0.1929 -0.2726 + 8377TIP3 H180523 10.626 10.089 13.019 0.3764 -0.4810 -0.9064 + 8377TIP3 H280524 10.496 10.031 12.967 0.5391 0.2036 -2.1433 + 8378TIP3 OH280525 10.117 9.504 15.609 0.4327 0.4483 -0.5289 + 8378TIP3 H180526 10.070 9.448 15.671 2.4488 0.5702 1.2369 + 8378TIP3 H280527 10.149 9.444 15.542 -1.0948 0.1823 -1.0507 + 8379TIP3 OH280528 3.596 4.685 14.122 -0.4606 -0.2421 -0.4705 + 8379TIP3 H180529 3.583 4.621 14.053 0.2792 0.1763 -1.0011 + 8379TIP3 H280530 3.685 4.670 14.153 -1.1203 -1.1161 1.1219 + 8380TIP3 OH280531 2.919 9.003 14.227 -0.0271 -0.4040 -0.3095 + 8380TIP3 H180532 3.013 9.014 14.211 0.3789 -2.3754 0.4067 + 8380TIP3 H280533 2.904 9.047 14.311 0.4064 -0.6165 -0.1147 + 8381TIP3 OH280534 11.105 1.817 12.471 -0.5789 -0.5838 -0.7283 + 8381TIP3 H180535 11.163 1.760 12.421 3.1466 2.1741 0.0005 + 8381TIP3 H280536 11.157 1.844 12.546 -3.4705 0.8809 0.9232 + 8382TIP3 OH280537 8.380 10.351 13.643 0.5147 -0.0255 0.5729 + 8382TIP3 H180538 8.459 10.397 13.669 0.5116 -0.5807 1.6524 + 8382TIP3 H280539 8.384 10.268 13.692 0.3771 -1.0415 -1.0628 + 8383TIP3 OH280540 5.424 6.663 6.948 -0.0094 0.7950 0.0209 + 8383TIP3 H180541 5.407 6.579 6.905 0.8746 1.1006 -0.9787 + 8383TIP3 H280542 5.354 6.672 7.013 0.7989 -1.4738 1.3102 + 8384TIP3 OH280543 5.213 2.566 10.829 -0.5191 -0.2911 -0.0304 + 8384TIP3 H180544 5.208 2.471 10.813 0.3567 -0.4184 0.3713 + 8384TIP3 H280545 5.300 2.579 10.868 -0.1330 0.8468 -1.2012 + 8385TIP3 OH280546 3.390 7.037 13.183 -0.0702 0.0969 0.5360 + 8385TIP3 H180547 3.348 6.958 13.217 -0.1830 -0.5000 -0.9070 + 8385TIP3 H280548 3.346 7.053 13.098 1.1662 0.6845 -0.0207 + 8386TIP3 OH280549 9.792 1.435 10.939 0.4582 0.7272 -0.1669 + 8386TIP3 H180550 9.701 1.450 10.965 0.3663 0.4547 -0.3273 + 8386TIP3 H280551 9.789 1.356 10.886 1.0352 -0.2106 1.1629 + 8387TIP3 OH280552 7.269 0.918 13.660 -0.4845 -0.2464 0.1989 + 8387TIP3 H180553 7.322 0.997 13.668 -0.8528 -0.1457 2.0607 + 8387TIP3 H280554 7.307 0.871 13.586 3.4456 -1.0758 2.4459 + 8388TIP3 OH280555 10.925 11.619 11.358 0.5668 0.1351 -0.2422 + 8388TIP3 H180556 10.858 11.572 11.408 0.9850 -0.3389 -0.1271 + 8388TIP3 H280557 10.952 11.557 11.291 -0.6231 1.0634 -1.6524 + 8389TIP3 OH280558 4.559 0.629 12.128 0.3365 -0.5982 0.1719 + 8389TIP3 H180559 4.602 0.681 12.060 -0.1825 -1.1194 -0.5782 + 8389TIP3 H280560 4.626 0.568 12.158 0.2988 -1.0426 -0.6065 + 8390TIP3 OH280561 10.518 8.272 11.014 0.0019 -0.0386 -0.0277 + 8390TIP3 H180562 10.485 8.192 11.054 0.4233 -0.1587 0.0871 + 8390TIP3 H280563 10.481 8.272 10.926 1.7977 -1.5451 -0.8451 + 8391TIP3 OH280564 8.020 0.339 10.713 -0.2351 0.0605 -0.1168 + 8391TIP3 H180565 8.001 0.432 10.699 -1.4512 -0.2402 -0.6423 + 8391TIP3 H280566 7.987 0.322 10.802 -0.8956 -0.0718 -0.3802 + 8392TIP3 OH280567 1.479 1.164 14.834 0.5023 0.9124 0.2408 + 8392TIP3 H180568 1.506 1.213 14.912 3.0349 -1.6238 1.1234 + 8392TIP3 H280569 1.478 1.229 14.764 0.9925 2.7285 1.8332 + 8393TIP3 OH280570 4.340 0.086 12.624 -0.1174 0.5824 0.4094 + 8393TIP3 H180571 4.357 0.055 12.713 -0.1050 0.7851 0.4784 + 8393TIP3 H280572 4.406 0.043 12.570 -0.6441 -0.1915 0.3657 + 8394TIP3 OH280573 6.116 1.151 10.739 -0.0759 -0.2144 0.0078 + 8394TIP3 H180574 6.057 1.116 10.807 -1.0706 -0.9841 -1.2049 + 8394TIP3 H280575 6.197 1.102 10.751 0.3379 0.7833 1.6357 + 8395TIP3 OH280576 8.535 2.555 11.773 -0.1228 0.0329 0.0733 + 8395TIP3 H180577 8.505 2.578 11.860 -1.0462 1.3353 -0.5569 + 8395TIP3 H280578 8.469 2.495 11.739 0.1862 -0.3970 0.2174 + 8396TIP3 OH280579 8.523 8.220 12.261 -0.4183 -0.2359 0.0952 + 8396TIP3 H180580 8.442 8.179 12.291 -0.6643 0.3658 0.2727 + 8396TIP3 H280581 8.588 8.197 12.328 -0.0660 -1.9610 -0.7968 + 8397TIP3 OH280582 9.553 3.054 8.256 -0.5511 -0.3724 0.1509 + 8397TIP3 H180583 9.523 3.008 8.178 0.7438 2.7986 -2.4578 + 8397TIP3 H280584 9.477 3.107 8.283 -0.7890 -0.9691 0.6840 + 8398TIP3 OH280585 6.947 6.712 12.307 0.2789 0.6341 -0.2300 + 8398TIP3 H180586 6.901 6.717 12.223 -1.9191 1.5290 0.9222 + 8398TIP3 H280587 6.995 6.629 12.304 -2.3252 -0.9621 -1.1667 + 8399TIP3 OH280588 1.946 1.802 10.012 0.3698 -0.6166 0.4736 + 8399TIP3 H180589 1.902 1.835 9.934 -0.2936 0.9912 1.4829 + 8399TIP3 H280590 1.918 1.710 10.018 0.6243 -0.8469 -1.2789 + 8400TIP3 OH280591 10.272 11.403 9.417 -0.6056 -0.5607 -0.2691 + 8400TIP3 H180592 10.324 11.458 9.359 -1.2138 0.5087 0.1625 + 8400TIP3 H280593 10.255 11.458 9.493 0.5349 -2.0731 1.1410 + 8401TIP3 OH280594 1.025 9.249 9.671 -0.5594 0.5296 0.4268 + 8401TIP3 H180595 0.987 9.297 9.598 1.4209 3.9708 1.4464 + 8401TIP3 H280596 1.115 9.232 9.645 0.0449 1.4187 1.8475 + 8402TIP3 OH280597 9.108 0.423 13.388 0.3170 0.1823 0.2137 + 8402TIP3 H180598 9.089 0.516 13.404 0.3929 0.5550 -1.6131 + 8402TIP3 H280599 9.105 0.415 13.292 -1.3793 -2.0576 0.3963 + 8403TIP3 OH280600 0.638 3.328 7.652 -0.8821 -0.6647 0.5706 + 8403TIP3 H180601 0.554 3.364 7.625 -0.2286 -0.0589 -0.7295 + 8403TIP3 H280602 0.627 3.233 7.646 -1.4786 -0.5899 0.4674 + 8404TIP3 OH280603 4.764 8.209 9.554 0.6680 -0.8189 0.5565 + 8404TIP3 H180604 4.739 8.217 9.647 -0.5153 0.7617 0.1489 + 8404TIP3 H280605 4.859 8.198 9.556 0.5967 -1.4362 1.9760 + 8405TIP3 OH280606 11.071 7.493 12.377 -0.0768 -0.3187 0.0974 + 8405TIP3 H180607 11.094 7.443 12.298 -0.1245 3.7041 -2.7445 + 8405TIP3 H280608 10.981 7.521 12.363 0.1770 1.1635 1.1736 + 8406TIP3 OH280609 7.331 4.178 10.245 0.5235 0.2356 0.2114 + 8406TIP3 H180610 7.421 4.211 10.242 1.5033 -1.7634 3.3320 + 8406TIP3 H280611 7.337 4.089 10.210 -0.1681 -0.0259 0.7459 + 8407TIP3 OH280612 2.905 6.982 6.581 -0.3277 -0.4022 -0.5210 + 8407TIP3 H180613 2.974 7.043 6.610 0.4914 -1.6801 0.3127 + 8407TIP3 H280614 2.848 6.973 6.657 -1.5396 0.7375 -1.2445 + 8408TIP3 OH280615 0.105 2.610 13.014 0.1426 0.2945 0.1823 + 8408TIP3 H180616 0.030 2.606 12.955 0.2761 -1.2007 0.0804 + 8408TIP3 H280617 0.071 2.583 13.099 0.3873 0.4529 0.3341 + 8409TIP3 OH280618 3.939 5.399 11.618 0.0906 -0.2046 -0.3774 + 8409TIP3 H180619 3.912 5.365 11.533 2.5448 -0.1059 -1.2759 + 8409TIP3 H280620 4.025 5.438 11.602 -1.5722 4.7949 0.9326 + 8410TIP3 OH280621 9.766 7.365 8.207 -0.2253 0.1734 -0.5509 + 8410TIP3 H180622 9.761 7.270 8.207 -0.2389 0.1559 0.7643 + 8410TIP3 H280623 9.718 7.392 8.128 -0.0017 -0.9018 -1.0751 + 8411TIP3 OH280624 10.378 5.579 7.153 -0.5256 -0.2658 -0.4421 + 8411TIP3 H180625 10.339 5.646 7.097 0.8935 2.4286 1.5436 + 8411TIP3 H280626 10.336 5.593 7.238 -0.9067 -2.6422 -0.1900 + 8412TIP3 OH280627 11.123 11.396 13.379 0.5191 0.6786 -0.3902 + 8412TIP3 H180628 11.188 11.331 13.351 0.6095 0.4192 0.4024 + 8412TIP3 H280629 11.167 11.447 13.447 0.1590 1.0178 -0.4072 + 8413TIP3 OH280630 3.049 2.274 9.895 0.0183 -0.1347 0.3567 + 8413TIP3 H180631 3.118 2.315 9.947 0.6791 -0.4375 -0.2632 + 8413TIP3 H280632 3.095 2.215 9.835 -0.8223 -0.7698 0.3134 + 8414TIP3 OH280633 10.664 1.441 11.736 0.5303 -0.4889 -0.0420 + 8414TIP3 H180634 10.679 1.535 11.740 0.3425 -0.4257 -0.7009 + 8414TIP3 H280635 10.698 1.415 11.650 0.1255 -0.9363 -0.0706 + 8415TIP3 OH280636 10.551 3.383 8.837 -0.3480 0.5052 0.0373 + 8415TIP3 H180637 10.534 3.314 8.773 1.3578 0.1769 -0.1202 + 8415TIP3 H280638 10.591 3.337 8.911 -0.6894 1.1246 0.6227 + 8416TIP3 OH280639 2.342 9.156 9.857 0.6025 0.1678 0.4552 + 8416TIP3 H180640 2.426 9.202 9.851 0.6217 0.0535 -0.2567 + 8416TIP3 H280641 2.282 9.208 9.804 0.3451 -0.0247 0.5535 + 8417TIP3 OH280642 3.542 4.922 13.427 0.1622 -0.3019 0.0735 + 8417TIP3 H180643 3.519 5.015 13.415 -0.5752 -0.5090 -0.1771 + 8417TIP3 H280644 3.633 4.924 13.455 0.1570 0.5045 0.0787 + 8418TIP3 OH280645 8.142 6.055 14.065 -0.1991 -0.2680 -0.0985 + 8418TIP3 H180646 8.227 6.100 14.059 -0.3515 -0.1268 -1.5491 + 8418TIP3 H280647 8.078 6.123 14.044 -0.6329 -0.5433 0.3166 + 8419TIP3 OH280648 9.505 10.592 11.688 0.5203 0.0815 -0.1481 + 8419TIP3 H180649 9.487 10.682 11.717 0.1157 -0.0959 0.1612 + 8419TIP3 H280650 9.597 10.594 11.660 0.3740 0.7075 -0.6017 + 8420TIP3 OH280651 10.848 10.569 15.574 -0.8884 -0.2942 -0.5433 + 8420TIP3 H180652 10.882 10.640 15.628 1.3434 -1.5807 -0.1338 + 8420TIP3 H280653 10.879 10.489 15.618 -1.2201 -1.4519 -2.3294 + 8421TIP3 OH280654 0.338 9.044 10.277 0.8013 0.2988 0.3148 + 8421TIP3 H180655 0.339 8.991 10.197 1.4167 3.7429 -2.1541 + 8421TIP3 H280656 0.410 9.008 10.329 1.5290 -0.9684 -1.4370 + 8422TIP3 OH280657 1.799 5.439 14.897 0.2197 0.1477 0.2683 + 8422TIP3 H180658 1.717 5.448 14.946 -0.1818 0.7926 -0.4997 + 8422TIP3 H280659 1.785 5.361 14.843 0.7624 -0.7168 1.3444 + 8423TIP3 OH280660 9.968 6.219 14.630 -0.3429 0.5727 0.1161 + 8423TIP3 H180661 9.973 6.211 14.535 1.3388 0.6912 0.1532 + 8423TIP3 H280662 10.039 6.280 14.652 0.2735 -0.6158 1.5647 + 8424TIP3 OH280663 4.316 1.504 8.850 0.3798 -0.2623 -0.5136 + 8424TIP3 H180664 4.379 1.540 8.789 1.0358 -0.9558 -0.2654 + 8424TIP3 H280665 4.231 1.526 8.813 0.7596 -0.7855 -1.7540 + 8425TIP3 OH280666 8.922 9.669 15.015 -0.5780 -0.1459 0.0295 + 8425TIP3 H180667 8.911 9.647 14.923 -2.3006 0.9432 -0.0711 + 8425TIP3 H280668 8.935 9.585 15.059 -1.2925 -0.8255 -1.0234 + 8426TIP3 OH280669 9.073 10.320 9.815 0.3437 -0.0702 0.4421 + 8426TIP3 H180670 9.081 10.233 9.853 -1.5326 -0.6356 -0.3239 + 8426TIP3 H280671 9.086 10.308 9.721 0.6010 0.5652 0.3880 + 8427TIP3 OH280672 5.846 9.862 11.033 -0.7009 -0.1220 0.1165 + 8427TIP3 H180673 5.796 9.860 11.115 -2.0336 0.2833 -0.6448 + 8427TIP3 H280674 5.781 9.840 10.965 -0.0189 1.1255 -0.9932 + 8428TIP3 OH280675 4.524 6.400 8.775 0.0206 0.1147 0.4670 + 8428TIP3 H180676 4.466 6.461 8.820 -1.8245 -0.7658 -0.6130 + 8428TIP3 H280677 4.513 6.419 8.682 0.4256 -0.9652 0.1753 + 8429TIP3 OH280678 0.139 7.364 10.287 0.1105 -0.1303 -0.0175 + 8429TIP3 H180679 0.172 7.422 10.219 0.5172 -0.4890 -0.1358 + 8429TIP3 H280680 0.123 7.281 10.242 -0.5123 -0.0989 0.1357 + 8430TIP3 OH280681 7.707 5.133 12.709 -0.5241 -0.2731 0.0880 + 8430TIP3 H180682 7.660 5.071 12.765 -2.0978 0.6831 -0.1252 + 8430TIP3 H280683 7.783 5.084 12.677 -1.4674 -1.9257 0.3006 + 8431TIP3 OH280684 10.369 3.583 8.313 0.1864 0.0086 0.1171 + 8431TIP3 H180685 10.423 3.631 8.376 1.2347 -2.6999 1.4455 + 8431TIP3 H280686 10.288 3.634 8.307 0.5713 1.0886 2.6828 + 8432TIP3 OH280687 7.057 2.338 8.062 -0.2726 -0.2934 -0.4895 + 8432TIP3 H180688 7.029 2.367 7.975 2.0608 -0.8387 -1.4961 + 8432TIP3 H280689 6.975 2.329 8.112 -1.5147 2.1181 -1.9301 + 8433TIP3 OH280690 5.788 3.081 11.187 0.3470 -0.0368 -0.8956 + 8433TIP3 H180691 5.798 2.994 11.223 0.4146 -0.4446 -1.8715 + 8433TIP3 H280692 5.795 3.069 11.092 0.6512 1.0647 -1.0286 + 8434TIP3 OH280693 6.091 3.595 14.798 0.2531 1.0416 0.1201 + 8434TIP3 H180694 6.120 3.687 14.802 -1.6823 1.8827 -2.5315 + 8434TIP3 H280695 6.117 3.566 14.711 -2.2581 0.2831 -0.4568 + 8435TIP3 OH280696 6.075 8.266 14.037 -0.3337 0.2734 -0.2847 + 8435TIP3 H180697 6.015 8.302 13.972 0.4228 -0.7118 -1.5807 + 8435TIP3 H280698 6.151 8.237 13.986 2.3618 3.5314 1.4451 + 8436TIP3 OH280699 0.430 11.442 10.812 -0.4632 -0.0145 -0.3549 + 8436TIP3 H180700 0.482 11.410 10.739 -1.1656 -0.5243 -0.6427 + 8436TIP3 H280701 0.488 11.435 10.888 0.2398 0.4330 -0.8358 + 8437TIP3 OH280702 1.144 10.689 8.601 0.3551 0.1025 0.0726 + 8437TIP3 H180703 1.113 10.702 8.690 0.2989 -1.5479 0.3289 + 8437TIP3 H280704 1.105 10.760 8.551 -1.6470 -0.3546 0.9007 + 8438TIP3 OH280705 1.812 7.694 10.541 0.2892 -0.3700 -0.4877 + 8438TIP3 H180706 1.891 7.703 10.488 0.4516 0.4969 -0.1114 + 8438TIP3 H280707 1.841 7.643 10.617 0.2889 -0.7655 -0.7521 + 8439TIP3 OH280708 5.865 8.875 10.766 0.6939 -0.1948 0.5314 + 8439TIP3 H180709 5.796 8.813 10.787 -0.3074 1.2292 1.6385 + 8439TIP3 H280710 5.929 8.866 10.837 1.6017 -1.3845 -0.3977 + 8440TIP3 OH280711 4.661 8.139 9.124 -0.3099 -0.2438 0.1703 + 8440TIP3 H180712 4.646 8.188 9.204 0.5838 1.8919 -0.8846 + 8440TIP3 H280713 4.680 8.050 9.153 1.6304 0.8067 2.4439 + 8441TIP3 OH280714 10.564 10.801 13.696 -0.4863 -0.3812 0.0293 + 8441TIP3 H180715 10.572 10.880 13.750 -2.0830 0.2166 -0.5572 + 8441TIP3 H280716 10.524 10.736 13.754 -2.9533 0.4984 -0.5595 + 8442TIP3 OH280717 0.124 9.773 12.893 0.5075 -0.5665 0.0451 + 8442TIP3 H180718 0.194 9.811 12.946 -0.0963 0.6344 0.0025 + 8442TIP3 H280719 0.120 9.681 12.921 1.4754 -0.4185 0.7006 + 8443TIP3 OH280720 9.836 11.537 9.985 0.7313 -0.4860 0.0340 + 8443TIP3 H180721 9.742 11.524 9.973 0.1442 2.5929 0.3018 + 8443TIP3 H280722 9.875 11.452 9.967 -2.0629 -1.7763 -0.4518 + 8444TIP3 OH280723 5.483 0.763 8.783 -0.2946 0.7463 0.1215 + 8444TIP3 H180724 5.554 0.762 8.719 0.1441 0.2168 0.6008 + 8444TIP3 H280725 5.527 0.785 8.866 -0.4692 -0.8140 0.6591 + 8445TIP3 OH280726 2.383 6.966 9.699 0.1994 0.4454 -0.0533 + 8445TIP3 H180727 2.322 7.011 9.641 0.9347 0.2456 -1.0037 + 8445TIP3 H280728 2.431 6.906 9.642 0.9013 0.1937 0.7731 + 8446TIP3 OH280729 6.495 3.787 11.643 -0.7379 -0.0466 -0.0123 + 8446TIP3 H180730 6.490 3.694 11.668 1.5636 -0.1443 0.3482 + 8446TIP3 H280731 6.505 3.833 11.727 -2.9338 0.7048 -0.0932 + 8447TIP3 OH280732 11.497 6.840 14.428 -0.3162 0.2795 0.2290 + 8447TIP3 H180733 11.420 6.819 14.377 0.3154 -1.8771 0.0750 + 8447TIP3 H280734 11.567 6.785 14.392 0.6846 0.3088 1.9642 + 8448TIP3 OH280735 7.117 6.368 15.812 0.2184 0.1101 -0.5059 + 8448TIP3 H180736 7.187 6.318 15.853 0.0490 -2.5923 -3.1589 + 8448TIP3 H280737 7.162 6.440 15.767 1.5369 -1.8386 -2.5541 + 8449TIP3 OH280738 4.402 9.293 13.708 -0.0929 0.1199 0.8996 + 8449TIP3 H180739 4.425 9.334 13.791 -0.6522 -0.0048 1.1198 + 8449TIP3 H280740 4.308 9.311 13.697 -0.1312 -0.2787 0.5376 + 8450TIP3 OH280741 0.262 9.468 13.524 -0.0331 -0.0885 -0.6255 + 8450TIP3 H180742 0.347 9.438 13.555 -0.0143 1.0651 0.5492 + 8450TIP3 H280743 0.231 9.528 13.593 -1.6430 -0.2225 -1.1793 + 8451TIP3 OH280744 10.351 4.682 8.958 0.0900 0.0952 -0.4789 + 8451TIP3 H180745 10.384 4.718 9.040 -0.8832 1.0776 -0.4877 + 8451TIP3 H280746 10.361 4.588 8.967 1.0743 0.2579 0.2854 + 8452TIP3 OH280747 1.627 9.572 10.596 0.3677 0.2544 -0.5385 + 8452TIP3 H180748 1.646 9.628 10.671 0.7106 0.8953 -1.0903 + 8452TIP3 H280749 1.533 9.579 10.583 0.4345 0.9089 -0.7420 + 8453TIP3 OH280750 5.424 3.699 10.151 -0.9500 0.0115 -0.2339 + 8453TIP3 H180751 5.389 3.650 10.225 -1.4308 -0.6190 -0.8748 + 8453TIP3 H280752 5.511 3.662 10.136 -0.5613 0.6086 0.4372 + 8454TIP3 OH280753 2.403 11.724 11.702 -0.0851 0.0753 -0.1709 + 8454TIP3 H180754 2.385 11.644 11.654 1.2592 -0.7432 0.6323 + 8454TIP3 H280755 2.430 11.694 11.789 -1.7060 1.4766 0.8694 + 8455TIP3 OH280756 9.605 6.626 10.108 -0.1740 0.4843 -0.3038 + 8455TIP3 H180757 9.590 6.686 10.035 -0.8717 0.1858 -0.4125 + 8455TIP3 H280758 9.610 6.683 10.185 1.0308 0.8472 -0.6238 + 8456TIP3 OH280759 11.681 7.564 8.929 -0.1465 0.0881 0.0920 + 8456TIP3 H180760 11.768 7.569 8.970 -1.1210 -0.3966 2.3694 + 8456TIP3 H280761 11.629 7.512 8.990 -2.6099 2.0929 -0.1604 + 8457TIP3 OH280762 2.589 9.488 10.610 -0.2330 -0.2440 0.0272 + 8457TIP3 H180763 2.580 9.393 10.596 0.5535 -0.0296 -2.5325 + 8457TIP3 H280764 2.522 9.527 10.555 2.2952 0.7045 -2.6919 + 8458TIP3 OH280765 2.602 3.107 11.943 0.2661 0.2115 0.0322 + 8458TIP3 H180766 2.601 3.011 11.937 2.4900 0.2217 -1.7809 + 8458TIP3 H280767 2.510 3.131 11.958 -0.3975 -2.1625 0.2015 + 8459TIP3 OH280768 2.403 0.526 11.851 0.2469 0.5172 0.2164 + 8459TIP3 H180769 2.488 0.482 11.858 -0.9774 -1.9961 0.6955 + 8459TIP3 H280770 2.417 0.597 11.789 2.7040 0.2594 0.3795 + 8460TIP3 OH280771 7.143 0.222 10.735 -0.2054 -0.3089 -0.2074 + 8460TIP3 H180772 7.185 0.252 10.815 -2.4314 -0.0750 0.9440 + 8460TIP3 H280773 7.170 0.130 10.725 -2.1138 -1.2872 2.4836 + 8461TIP3 OH280774 11.078 5.411 14.652 0.5635 -0.3999 -0.3124 + 8461TIP3 H180775 11.018 5.346 14.616 -1.0805 -0.0218 1.5410 + 8461TIP3 H280776 11.142 5.360 14.702 -0.0747 -0.6599 0.2470 + 8462TIP3 OH280777 8.036 9.267 8.450 0.8016 0.3906 -0.0484 + 8462TIP3 H180778 8.030 9.172 8.439 1.0859 0.2083 1.2077 + 8462TIP3 H280779 7.946 9.298 8.439 0.1024 -0.4178 2.5277 + 8463TIP3 OH280780 0.658 6.709 12.295 0.0012 -0.7485 0.7391 + 8463TIP3 H180781 0.709 6.771 12.347 1.2310 0.4060 -1.6850 + 8463TIP3 H280782 0.702 6.625 12.308 1.0795 -0.2279 0.5678 + 8464TIP3 OH280783 5.641 9.733 12.881 -0.3903 -0.2826 0.2712 + 8464TIP3 H180784 5.693 9.795 12.829 0.8029 -2.0895 -0.7889 + 8464TIP3 H280785 5.706 9.673 12.917 -1.4094 -0.2918 2.2158 + 8465TIP3 OH280786 2.627 11.031 10.834 -0.5115 0.2168 -0.5841 + 8465TIP3 H180787 2.650 11.030 10.927 1.1814 -3.2682 -0.9092 + 8465TIP3 H280788 2.699 11.077 10.792 -0.0597 -0.3501 -0.4262 + 8466TIP3 OH280789 4.083 9.893 9.260 0.1008 -0.5155 0.2080 + 8466TIP3 H180790 4.141 9.925 9.329 1.1701 0.6195 -1.1448 + 8466TIP3 H280791 4.134 9.905 9.179 -1.2613 -1.4080 -0.8260 + 8467TIP3 OH280792 10.040 6.861 13.090 0.0239 -0.0073 -0.1011 + 8467TIP3 H180793 9.962 6.912 13.114 0.2621 0.5652 -0.5087 + 8467TIP3 H280794 10.101 6.876 13.162 0.0116 0.1107 -0.1140 + 8468TIP3 OH280795 10.669 7.986 13.239 0.7617 0.0992 0.4559 + 8468TIP3 H180796 10.760 8.011 13.256 0.6101 0.6088 0.5351 + 8468TIP3 H280797 10.675 7.923 13.168 1.0736 1.3235 -0.6407 + 8469TIP3 OH280798 10.600 8.058 16.038 -0.0804 0.2112 -0.2708 + 8469TIP3 H180799 10.508 8.035 16.021 -0.1731 -0.8410 1.3974 + 8469TIP3 H280800 10.598 8.100 16.124 0.8526 1.4370 -0.8187 + 8470TIP3 OH280801 1.409 9.812 9.446 -0.3278 -0.1539 -0.7570 + 8470TIP3 H180802 1.409 9.874 9.373 1.9115 2.1767 1.0170 + 8470TIP3 H280803 1.356 9.853 9.513 1.2376 -0.0613 0.4785 + 8471TIP3 OH280804 5.205 9.840 10.826 0.1031 0.2756 0.3088 + 8471TIP3 H180805 5.225 9.835 10.920 1.4366 0.3922 0.0494 + 8471TIP3 H280806 5.125 9.788 10.816 2.1208 -3.3308 0.9045 + 8472TIP3 OH280807 0.864 1.662 12.363 0.3473 -0.4900 -0.2814 + 8472TIP3 H180808 0.792 1.645 12.423 -0.0241 -1.3716 -0.9546 + 8472TIP3 H280809 0.828 1.724 12.299 0.7306 0.4187 0.3631 + 8473TIP3 OH280810 3.309 0.618 8.903 -0.8540 -0.0402 0.2019 + 8473TIP3 H180811 3.308 0.577 8.989 0.2144 -0.3312 0.0910 + 8473TIP3 H280812 3.390 0.669 8.901 -1.8888 1.6633 0.1325 + 8474TIP3 OH280813 7.424 5.988 11.810 0.1264 -0.3022 -0.2490 + 8474TIP3 H180814 7.330 5.971 11.813 -0.2707 1.4714 -1.2832 + 8474TIP3 H280815 7.436 6.062 11.869 0.4339 1.1246 -2.0235 + 8475TIP3 OH280816 10.591 0.332 8.228 -0.5687 0.2392 0.2571 + 8475TIP3 H180817 10.643 0.403 8.264 1.4384 -1.4393 0.8252 + 8475TIP3 H280818 10.554 0.368 8.147 -1.3383 2.5491 1.5253 + 8476TIP3 OH280819 0.802 1.413 10.730 -0.1564 0.1866 0.1017 + 8476TIP3 H180820 0.712 1.411 10.699 -0.1401 2.0199 -0.1768 + 8476TIP3 H280821 0.818 1.324 10.763 -2.2939 0.0394 0.8986 + 8477TIP3 OH280822 0.654 0.619 15.331 0.6155 0.0546 -0.1557 + 8477TIP3 H180823 0.629 0.573 15.411 1.7745 0.3018 0.3769 + 8477TIP3 H280824 0.659 0.711 15.356 0.4653 0.2004 -0.6486 + 8478TIP3 OH280825 1.719 4.725 12.164 -0.1028 0.0678 -0.2793 + 8478TIP3 H180826 1.655 4.754 12.099 0.3672 -0.0902 -0.8247 + 8478TIP3 H280827 1.777 4.801 12.175 1.0115 -0.5603 -1.5602 + 8479TIP3 OH280828 4.537 3.698 12.022 0.1697 0.3200 -0.2460 + 8479TIP3 H180829 4.615 3.689 12.077 -0.2751 1.8297 0.6765 + 8479TIP3 H280830 4.466 3.663 12.076 -0.1431 1.0729 -0.1605 + 8480TIP3 OH280831 3.379 0.983 8.044 -0.0322 -0.1301 0.0103 + 8480TIP3 H180832 3.300 0.995 7.993 -0.1578 -1.2068 -0.0813 + 8480TIP3 H280833 3.432 1.061 8.027 -1.6874 1.3446 1.2559 + 8481TIP3 OH280834 8.614 0.512 10.939 -0.1212 -0.6229 0.5126 + 8481TIP3 H180835 8.656 0.447 10.883 -0.0025 -0.8024 0.8078 + 8481TIP3 H280836 8.678 0.530 11.007 0.5327 1.0529 -0.4911 + 8482TIP3 OH280837 7.626 3.982 14.578 -0.4920 0.0102 0.0310 + 8482TIP3 H180838 7.544 3.934 14.576 -0.0819 -0.6867 -0.5550 + 8482TIP3 H280839 7.608 4.063 14.529 -0.4921 -0.6968 -1.1567 + 8483TIP3 OH280840 10.560 5.358 12.897 -0.0918 0.0123 0.5762 + 8483TIP3 H180841 10.551 5.311 12.814 -0.3870 2.8553 -1.1210 + 8483TIP3 H280842 10.649 5.339 12.926 0.7124 0.4647 -1.4308 + 8484TIP3 OH280843 10.099 6.092 9.938 0.3313 -0.0894 0.5880 + 8484TIP3 H180844 10.180 6.141 9.955 0.0902 0.7868 -0.7010 + 8484TIP3 H280845 10.089 6.036 10.016 2.5461 -0.7485 0.4944 + 8485TIP3 OH280846 1.106 3.961 10.023 0.4080 0.1207 -0.2155 + 8485TIP3 H180847 1.087 4.040 9.971 1.5360 0.1527 -0.5906 + 8485TIP3 H280848 1.031 3.904 10.007 1.1728 -0.3092 -2.7501 + 8486TIP3 OH280849 7.401 6.600 7.250 -0.3471 0.5623 0.0782 + 8486TIP3 H180850 7.349 6.534 7.297 -2.5176 1.5004 -0.8437 + 8486TIP3 H280851 7.439 6.654 7.319 0.5992 -0.9775 0.8158 + 8487TIP3 OH280852 2.768 4.700 13.782 -0.4175 -0.1485 -0.3630 + 8487TIP3 H180853 2.760 4.621 13.728 -0.3285 0.9679 -2.1109 + 8487TIP3 H280854 2.856 4.733 13.762 -0.6512 0.6706 -0.0780 + 8488TIP3 OH280855 3.186 0.768 9.449 0.3077 -0.0863 -0.2733 + 8488TIP3 H180856 3.123 0.834 9.476 1.1014 -0.0059 1.4965 + 8488TIP3 H280857 3.264 0.818 9.426 0.7729 -0.3580 0.6658 + 8489TIP3 OH280858 3.200 8.807 8.823 -0.0624 0.2237 0.6585 + 8489TIP3 H180859 3.259 8.798 8.747 -0.7131 0.4438 0.1156 + 8489TIP3 H280860 3.162 8.894 8.813 0.2127 0.4537 1.5229 + 8490TIP3 OH280861 9.522 1.030 8.307 0.0842 -0.4306 0.0132 + 8490TIP3 H180862 9.469 0.955 8.335 0.3448 -0.8757 -0.6503 + 8490TIP3 H280863 9.460 1.103 8.304 -0.4120 -0.8511 -0.3431 + 8491TIP3 OH280864 5.481 7.926 14.161 -0.4103 -0.0237 0.2934 + 8491TIP3 H180865 5.535 7.999 14.131 -0.1839 -1.0059 -1.9032 + 8491TIP3 H280866 5.391 7.954 14.143 -0.3827 0.0955 0.3400 + 8492TIP3 OH280867 3.520 0.222 17.121 0.3221 -0.3922 0.0961 + 8492TIP3 H180868 3.578 0.210 17.196 1.6731 -1.4632 -1.0504 + 8492TIP3 H280869 3.481 0.136 17.107 -0.6095 0.0194 0.0981 + 8493TIP3 OH280870 8.960 0.143 13.047 0.2189 -0.1807 -0.2397 + 8493TIP3 H180871 8.915 0.205 13.105 -0.8040 -0.2604 -0.9320 + 8493TIP3 H280872 9.013 0.198 12.990 0.4301 -0.0434 0.0811 + 8494TIP3 OH280873 5.118 11.443 14.747 -0.6932 -0.3191 0.0654 + 8494TIP3 H180874 5.174 11.378 14.790 -0.3633 1.3918 2.4002 + 8494TIP3 H280875 5.147 11.527 14.783 -1.5882 1.0926 -2.3107 + 8495TIP3 OH280876 5.748 1.613 9.173 0.5000 -0.0718 -0.4129 + 8495TIP3 H180877 5.683 1.586 9.108 -0.8159 -0.3783 0.9718 + 8495TIP3 H280878 5.812 1.542 9.173 -0.1217 -0.6491 -0.5413 + 8496TIP3 OH280879 8.964 7.228 13.413 0.0959 0.7311 -0.0203 + 8496TIP3 H180880 8.971 7.322 13.395 -0.3899 0.9239 0.7668 + 8496TIP3 H280881 8.873 7.207 13.391 -0.1515 0.7116 1.0153 + 8497TIP3 OH280882 6.308 7.993 8.237 0.3036 0.2247 0.5453 + 8497TIP3 H180883 6.360 8.073 8.246 1.0127 -0.0156 -1.0146 + 8497TIP3 H280884 6.219 8.024 8.219 0.3155 0.6531 1.2028 + 8498TIP3 OH280885 4.899 8.947 8.114 -0.7169 -0.3984 0.1061 + 8498TIP3 H180886 4.989 8.917 8.124 -0.8908 -0.9276 0.1001 + 8498TIP3 H280887 4.874 8.917 8.026 -1.2625 -1.2158 0.5361 + 8499TIP3 OH280888 11.496 8.516 14.478 0.0923 -0.2547 0.3169 + 8499TIP3 H180889 11.541 8.554 14.403 0.1177 -1.1241 -0.1297 + 8499TIP3 H280890 11.544 8.435 14.496 -1.1135 -1.0793 -0.0135 + 8500TIP3 OH280891 6.872 7.932 11.780 -0.3323 0.6393 0.3070 + 8500TIP3 H180892 6.807 7.995 11.750 -0.2012 1.0191 0.8230 + 8500TIP3 H280893 6.956 7.969 11.753 -0.2190 0.9471 1.0801 + 8501TIP3 OH280894 9.648 11.089 14.270 -0.2075 -0.0609 -0.2737 + 8501TIP3 H180895 9.688 11.160 14.218 2.6484 -1.4841 -0.2400 + 8501TIP3 H280896 9.685 11.009 14.233 -3.7414 -1.7017 -0.6709 + 8502TIP3 OH280897 6.327 0.575 9.099 -0.2925 -0.4138 0.5689 + 8502TIP3 H180898 6.275 0.550 9.022 0.3385 0.0103 0.0008 + 8502TIP3 H280899 6.341 0.492 9.146 -0.7265 -0.6661 0.2624 + 8503TIP3 OH280900 1.341 6.155 13.073 0.0442 -0.2568 -0.1357 + 8503TIP3 H180901 1.435 6.139 13.058 0.1842 0.8858 -0.5426 + 8503TIP3 H280902 1.315 6.212 13.002 -0.5565 0.8515 0.9439 + 8504TIP3 OH280903 8.075 8.812 13.137 0.1573 -0.1434 -1.2487 + 8504TIP3 H180904 8.138 8.759 13.088 -0.0470 -0.1081 -1.5505 + 8504TIP3 H280905 7.991 8.768 13.123 0.3154 -1.0562 0.3658 + 8505TIP3 OH280906 4.549 11.145 13.218 -0.2651 -0.3152 -0.5263 + 8505TIP3 H180907 4.566 11.231 13.180 -0.5053 0.1492 0.3833 + 8505TIP3 H280908 4.531 11.088 13.143 -0.2959 0.4706 -1.1224 + 8506TIP3 OH280909 5.440 5.476 11.458 -0.3934 -0.2916 -0.0108 + 8506TIP3 H180910 5.431 5.481 11.553 -0.3651 0.0298 -0.0232 + 8506TIP3 H280911 5.407 5.389 11.435 0.4485 -0.7312 0.3932 + 8507TIP3 OH280912 4.656 0.769 9.098 -0.5268 0.0136 0.6011 + 8507TIP3 H180913 4.706 0.824 9.158 0.1653 -0.3755 0.3920 + 8507TIP3 H280914 4.669 0.680 9.130 0.9523 -0.3514 -0.8703 + 8508TIP3 OH280915 0.301 3.749 11.160 -0.3702 0.4794 0.7571 + 8508TIP3 H180916 0.390 3.762 11.194 1.4087 -1.8177 -2.5152 + 8508TIP3 H280917 0.286 3.824 11.102 0.0231 0.1428 0.2194 + 8509TIP3 OH280918 8.681 11.023 10.509 0.1740 0.1923 -0.0624 + 8509TIP3 H180919 8.731 11.104 10.506 2.0624 -0.8723 0.6875 + 8509TIP3 H280920 8.739 10.958 10.469 -1.8694 -0.5615 -2.0118 + 8510TIP3 OH280921 11.539 11.347 11.656 0.2193 -0.5524 0.4420 + 8510TIP3 H180922 11.477 11.275 11.670 -1.0168 0.2431 -0.7526 + 8510TIP3 H280923 11.543 11.358 11.561 -0.0190 1.2749 0.6052 + 8511TIP3 OH280924 2.336 10.972 15.644 0.6411 0.0621 0.2477 + 8511TIP3 H180925 2.274 10.982 15.717 0.1519 -0.0572 -0.1425 + 8511TIP3 H280926 2.283 10.937 15.573 0.7490 1.7033 -0.6897 + 8512TIP3 OH280927 3.752 11.266 10.497 0.2121 -0.3842 0.2531 + 8512TIP3 H180928 3.820 11.235 10.557 0.7135 0.0914 -0.0524 + 8512TIP3 H280929 3.753 11.361 10.508 0.7308 -0.2426 -0.9407 + 8513TIP3 OH280930 8.923 2.570 15.078 -0.3111 -0.5480 -0.3115 + 8513TIP3 H180931 8.869 2.616 15.013 -0.3508 1.6366 1.1716 + 8513TIP3 H280932 8.862 2.511 15.123 0.0241 -3.3954 -3.2205 + 8514TIP3 OH280933 6.609 1.366 15.517 0.6588 -0.1095 0.3845 + 8514TIP3 H180934 6.541 1.383 15.582 0.4884 0.2937 0.1065 + 8514TIP3 H280935 6.563 1.368 15.433 1.1412 0.9641 0.1337 + 8515TIP3 OH280936 9.671 8.253 11.254 -0.0161 0.2590 0.2325 + 8515TIP3 H180937 9.600 8.312 11.225 -0.5996 -1.2369 -1.5811 + 8515TIP3 H280938 9.749 8.287 11.211 -0.2570 0.0251 -0.4030 + 8516TIP3 OH280939 9.367 8.314 10.553 -0.2200 -0.2173 0.2360 + 8516TIP3 H180940 9.461 8.318 10.571 -0.0880 1.0453 -0.5903 + 8516TIP3 H280941 9.334 8.246 10.611 0.8804 0.6273 1.9303 + 8517TIP3 OH280942 9.193 2.465 8.721 0.5510 -0.5240 -0.4067 + 8517TIP3 H180943 9.173 2.405 8.792 0.2895 -1.0436 -0.9094 + 8517TIP3 H280944 9.125 2.448 8.656 0.7489 -0.0117 -0.7504 + 8518TIP3 OH280945 2.229 3.161 8.986 0.5013 0.0048 0.3393 + 8518TIP3 H180946 2.307 3.187 8.938 -0.0864 -1.8731 -1.8392 + 8518TIP3 H280947 2.156 3.181 8.926 -0.3647 -1.2994 0.8953 + 8519TIP3 OH280948 0.073 9.002 9.323 0.1037 -0.1072 -0.2147 + 8519TIP3 H180949 0.094 8.934 9.387 0.4733 1.2570 1.1563 + 8519TIP3 H280950 0.014 8.958 9.261 -3.0977 -0.6485 2.9032 + 8520TIP3 OH280951 11.624 2.999 15.582 0.1577 -0.1838 0.2451 + 8520TIP3 H180952 11.637 3.046 15.665 -0.3408 0.6192 -0.1267 + 8520TIP3 H280953 11.684 2.924 15.588 0.8131 0.3760 0.9406 + 8521TIP3 OH280954 0.506 6.061 12.218 -0.0551 0.0385 0.1864 + 8521TIP3 H180955 0.568 5.989 12.205 -1.2870 -0.9912 -0.1773 + 8521TIP3 H280956 0.514 6.083 12.311 0.1232 -0.7848 0.3741 + 8522TIP3 OH280957 5.479 8.747 10.634 -0.3424 0.5253 -0.2426 + 8522TIP3 H180958 5.467 8.817 10.697 0.5034 -0.1189 0.6651 + 8522TIP3 H280959 5.392 8.707 10.625 -0.4649 0.5992 0.5532 + 8523TIP3 OH280960 3.129 10.206 11.875 -0.5975 0.9050 -0.2382 + 8523TIP3 H180961 3.223 10.194 11.860 -0.5296 1.3692 -0.2010 + 8523TIP3 H280962 3.089 10.193 11.789 -0.5786 -0.0312 -0.1164 + 8524TIP3 OH280963 10.374 4.375 15.073 0.0784 -1.1499 -0.3658 + 8524TIP3 H180964 10.385 4.373 15.168 0.1888 0.4087 -0.3189 + 8524TIP3 H280965 10.302 4.314 15.056 0.1711 -1.5733 0.6935 + 8525TIP3 OH280966 3.648 7.339 13.039 0.2184 0.0645 0.6037 + 8525TIP3 H180967 3.705 7.333 13.115 0.6179 0.1631 0.3158 + 8525TIP3 H280968 3.588 7.411 13.059 0.9447 0.7345 0.4197 + 8526TIP3 OH280969 3.705 3.335 10.749 -0.0455 -0.5820 0.5170 + 8526TIP3 H180970 3.630 3.361 10.695 -0.4055 -2.3344 0.1058 + 8526TIP3 H280971 3.744 3.417 10.777 -1.7493 0.3703 0.2195 + 8527TIP3 OH280972 2.909 5.347 9.302 -0.0009 0.4597 -0.0722 + 8527TIP3 H180973 2.959 5.288 9.246 -0.9599 -0.3592 -0.0961 + 8527TIP3 H280974 2.898 5.299 9.384 0.7050 1.3298 0.5461 + 8528TIP3 OH280975 5.326 7.398 16.112 -0.0122 0.6843 -0.4967 + 8528TIP3 H180976 5.378 7.478 16.119 -0.1526 0.7561 -0.2916 + 8528TIP3 H280977 5.332 7.357 16.198 -1.1530 1.2179 -0.1445 + 8529TIP3 OH280978 5.441 1.648 12.573 -0.0275 0.3516 -0.1538 + 8529TIP3 H180979 5.462 1.676 12.484 0.4212 -0.9141 -0.4609 + 8529TIP3 H280980 5.345 1.642 12.574 -0.0929 1.2739 -0.2616 + 8530TIP3 OH280981 1.403 8.021 11.146 0.3721 -0.1297 0.5796 + 8530TIP3 H180982 1.338 7.985 11.086 -0.4722 0.6526 1.0019 + 8530TIP3 H280983 1.355 8.036 11.227 1.0156 0.6790 0.8266 + 8531TIP3 OH280984 4.264 9.976 12.427 0.3413 0.8660 0.1125 + 8531TIP3 H180985 4.300 10.036 12.493 1.0839 1.2791 -0.6542 + 8531TIP3 H280986 4.341 9.934 12.388 -0.0606 1.0450 -0.8898 + 8532TIP3 OH280987 11.059 5.891 12.176 0.1361 -0.1998 0.0214 + 8532TIP3 H180988 11.028 5.802 12.195 1.4560 -0.8471 -0.7570 + 8532TIP3 H280989 11.098 5.921 12.258 -1.1802 0.0739 0.5828 + 8533TIP3 OH280990 9.343 10.242 15.950 0.1199 -0.6219 0.2402 + 8533TIP3 H180991 9.309 10.324 15.985 -0.7651 -0.1533 -1.5787 + 8533TIP3 H280992 9.412 10.267 15.890 0.2557 -1.2489 0.1207 + 8534TIP3 OH280993 5.142 7.428 8.720 0.0063 0.2183 0.0879 + 8534TIP3 H180994 5.142 7.391 8.809 -0.8821 0.4282 0.1931 + 8534TIP3 H280995 5.051 7.454 8.706 0.0416 -0.2030 -1.0482 + 8535TIP3 OH280996 10.656 6.149 9.162 -0.1421 0.7465 0.3576 + 8535TIP3 H180997 10.693 6.235 9.142 -2.3693 1.5459 -0.6496 + 8535TIP3 H280998 10.701 6.089 9.102 -0.1675 1.6137 -0.5629 + 8536TIP3 OH280999 9.359 0.223 8.518 -0.0994 -0.9265 0.3477 + 8536TIP3 H181000 9.432 0.279 8.547 -1.5072 1.2887 -0.1520 + 8536TIP3 H281001 9.351 0.158 8.587 -1.7411 2.6416 3.9631 + 8537TIP3 OH281002 1.318 0.807 7.962 -0.3986 -0.5368 -0.0127 + 8537TIP3 H181003 1.260 0.731 7.961 0.8252 -1.5184 -1.6389 + 8537TIP3 H281004 1.391 0.780 8.017 0.2343 -0.7130 -0.9245 + 8538TIP3 OH281005 6.450 7.850 8.031 -0.1445 0.4474 0.0150 + 8538TIP3 H181006 6.370 7.805 8.002 -0.5929 1.3149 -0.1279 + 8538TIP3 H281007 6.446 7.849 8.126 0.6065 -1.1275 0.0680 + 8539TIP3 OH281008 4.195 5.692 10.731 0.0205 -0.2259 -0.0256 + 8539TIP3 H181009 4.221 5.784 10.731 0.5393 -0.3244 1.7674 + 8539TIP3 H281010 4.215 5.660 10.643 -1.0849 1.5974 -0.9867 + 8540TIP3 OH281011 11.036 11.237 13.758 -0.4124 0.1444 -0.0237 + 8540TIP3 H181012 10.974 11.263 13.690 -0.1001 -0.3120 -0.4836 + 8540TIP3 H281013 11.106 11.302 13.752 -0.6019 0.3697 0.1670 + 8541TIP3 OH281014 2.659 4.497 10.695 -0.3509 -0.1949 -0.1446 + 8541TIP3 H181015 2.643 4.496 10.789 1.4274 1.6146 0.2729 + 8541TIP3 H281016 2.749 4.531 10.687 -0.0913 -1.2510 -2.4640 + 8542TIP3 OH281017 3.726 5.137 9.808 -0.7368 -0.0584 0.3328 + 8542TIP3 H181018 3.756 5.219 9.846 -0.4059 0.3146 -0.7173 + 8542TIP3 H281019 3.654 5.109 9.865 -0.5792 0.7380 0.9357 + 8543TIP3 OH281020 9.845 2.747 8.433 0.0419 -0.6713 -0.5269 + 8543TIP3 H181021 9.900 2.746 8.355 1.2961 -0.5378 0.3304 + 8543TIP3 H281022 9.812 2.837 8.438 -0.5151 -0.8270 -1.1998 + 8544TIP3 OH281023 0.758 3.086 14.819 -0.1994 -0.1445 -0.1344 + 8544TIP3 H181024 0.742 3.153 14.885 1.1447 -0.4615 0.5648 + 8544TIP3 H281025 0.676 3.080 14.770 -0.7577 1.1034 0.5911 + 8545TIP3 OH281026 6.880 3.712 13.809 -0.3704 -0.4515 -0.3248 + 8545TIP3 H181027 6.890 3.750 13.722 0.0617 -0.2400 -0.1854 + 8545TIP3 H281028 6.822 3.773 13.856 -2.6545 -1.8039 -1.2088 + 8546TIP3 OH281029 7.520 11.597 12.373 0.4795 0.1263 -0.6195 + 8546TIP3 H181030 7.598 11.602 12.428 0.4518 1.6607 -0.6780 + 8546TIP3 H281031 7.460 11.662 12.411 -1.0004 -1.3816 -0.2519 + 8547TIP3 OH281032 3.338 8.134 13.963 0.1802 -0.4886 -0.2866 + 8547TIP3 H181033 3.298 8.189 13.895 -1.5719 -0.7066 0.5070 + 8547TIP3 H281034 3.392 8.194 14.014 -0.9578 0.3431 -0.0122 + 8548TIP3 OH281035 2.804 0.338 8.563 0.5583 -0.2603 -0.5516 + 8548TIP3 H181036 2.743 0.267 8.583 -0.6853 0.3598 -2.0023 + 8548TIP3 H281037 2.864 0.302 8.498 -0.2388 0.0711 -1.4891 + 8549TIP3 OH281038 4.180 4.463 11.948 -0.3414 0.2032 -0.0598 + 8549TIP3 H181039 4.156 4.458 12.041 2.1242 0.0652 0.6334 + 8549TIP3 H281040 4.157 4.552 11.922 -0.4844 0.4449 0.8580 + 8550TIP3 OH281041 2.080 4.878 7.769 -0.0657 0.1063 0.7944 + 8550TIP3 H181042 2.094 4.924 7.686 1.2281 -0.4087 0.7137 + 8550TIP3 H281043 2.042 4.794 7.744 -0.2958 0.2157 0.7751 + 8551TIP3 OH281044 8.725 4.202 10.876 0.3281 0.5810 -0.6342 + 8551TIP3 H181045 8.763 4.115 10.869 -0.3213 0.1636 0.6115 + 8551TIP3 H281046 8.790 4.261 10.838 1.7649 -0.2127 0.5018 + 8552TIP3 OH281047 10.023 2.268 12.638 -0.8597 0.4507 -0.0706 + 8552TIP3 H181048 10.040 2.345 12.692 0.1539 0.6676 -0.6705 + 8552TIP3 H281049 10.047 2.296 12.549 2.0558 -1.2999 0.0451 + 8553TIP3 OH281050 1.243 5.920 14.898 -0.1413 -0.1579 0.0790 + 8553TIP3 H181051 1.208 5.833 14.876 1.4345 -0.5983 -0.8826 + 8553TIP3 H281052 1.287 5.908 14.981 0.2459 -0.3392 -0.1492 + 8554TIP3 OH281053 7.909 10.708 15.115 -0.3762 0.2044 -0.6541 + 8554TIP3 H181054 7.847 10.759 15.167 2.2953 1.6433 1.3675 + 8554TIP3 H281055 7.896 10.739 15.025 -2.1551 0.8369 -0.2063 + 8555TIP3 OH281056 7.494 0.527 14.465 -0.6775 0.0817 -0.7445 + 8555TIP3 H181057 7.533 0.579 14.395 -0.3172 -0.6272 -1.0825 + 8555TIP3 H281058 7.437 0.588 14.512 1.0073 1.2253 -0.0762 + 8556TIP3 OH281059 1.784 5.193 11.367 -0.3506 0.1331 0.8797 + 8556TIP3 H181060 1.778 5.190 11.271 0.1113 0.8833 0.8188 + 8556TIP3 H281061 1.698 5.226 11.395 -0.4236 0.0889 0.7121 + 8557TIP3 OH281062 10.844 1.596 8.228 0.2076 -0.3031 -0.1585 + 8557TIP3 H181063 10.920 1.623 8.280 0.9320 -1.0658 -0.7716 + 8557TIP3 H281064 10.832 1.666 8.165 -0.2080 0.2738 0.5523 + 8558TIP3 OH281065 6.355 4.849 13.373 0.0549 0.5237 -0.6091 + 8558TIP3 H181066 6.326 4.773 13.322 -1.4193 1.1604 -0.7419 + 8558TIP3 H281067 6.412 4.811 13.441 -1.6731 -0.8697 0.1334 + 8559TIP3 OH281068 3.787 7.983 14.044 0.3858 -0.3766 -0.0040 + 8559TIP3 H181069 3.696 7.968 14.018 0.7019 -1.0481 -0.7888 + 8559TIP3 H281070 3.789 8.072 14.078 -0.3113 0.1217 -1.2261 + 8560TIP3 OH281071 11.331 4.914 14.428 0.1410 -0.6100 0.0502 + 8560TIP3 H181072 11.361 4.979 14.365 -0.6422 1.3499 1.5859 + 8560TIP3 H281073 11.316 4.835 14.376 -1.0273 1.0643 -2.3529 + 8561TIP3 OH281074 6.004 4.028 11.982 -0.5516 -0.0393 0.1634 + 8561TIP3 H181075 6.090 4.064 12.000 -1.1173 0.9474 1.0108 + 8561TIP3 H281076 5.985 4.053 11.892 -0.0446 -0.0905 0.0413 + 8562TIP3 OH281077 4.682 1.352 10.968 0.1643 -0.0234 -0.0306 + 8562TIP3 H181078 4.749 1.305 10.918 1.7532 2.0580 0.0093 + 8562TIP3 H281079 4.650 1.287 11.031 2.1761 -1.0890 -0.0169 + 8563TIP3 OH281080 2.874 6.252 7.476 -0.7876 -0.4174 -0.1259 + 8563TIP3 H181081 2.883 6.177 7.417 -1.6366 -0.2377 -0.4835 + 8563TIP3 H281082 2.918 6.323 7.430 -1.9401 -0.1351 -0.8031 + 8564TIP3 OH281083 9.057 10.273 13.449 -0.3492 -0.0448 0.2985 + 8564TIP3 H181084 9.061 10.245 13.540 -0.4765 3.6663 1.5806 + 8564TIP3 H281085 8.984 10.334 13.445 0.1780 0.5622 -2.1054 + 8565TIP3 OH281086 0.224 10.288 15.440 -0.2124 -0.2066 0.3033 + 8565TIP3 H181087 0.185 10.262 15.524 -0.3951 0.1866 0.3440 + 8565TIP3 H281088 0.276 10.365 15.461 0.8154 -0.8760 0.2993 + 8566TIP3 OH281089 11.273 10.043 12.101 0.5325 0.0267 -0.2524 + 8566TIP3 H181090 11.368 10.054 12.102 0.6518 -0.9379 0.5670 + 8566TIP3 H281091 11.248 10.044 12.194 -0.1450 -0.6083 -0.4241 + 8567TIP3 OH281092 6.653 6.182 12.661 -0.1624 -0.1715 -0.3171 + 8567TIP3 H181093 6.601 6.136 12.727 0.4609 -1.0551 -0.4272 + 8567TIP3 H281094 6.600 6.259 12.639 -0.1340 0.4360 1.5920 + 8568TIP3 OH281095 10.856 8.717 10.353 -0.1857 -0.3898 -0.0940 + 8568TIP3 H181096 10.878 8.809 10.370 -0.0009 -0.4268 -0.1252 + 8568TIP3 H281097 10.760 8.715 10.349 -0.1615 0.2343 -2.4458 + 8569TIP3 OH281098 9.392 10.004 12.449 0.2497 0.0471 0.3023 + 8569TIP3 H181099 9.464 9.943 12.434 0.2405 0.1240 -0.0692 + 8569TIP3 H281100 9.327 9.982 12.382 0.4186 0.7245 -0.0964 + 8570TIP3 OH281101 4.444 2.231 10.260 0.2738 -0.4313 0.4930 + 8570TIP3 H181102 4.520 2.288 10.269 -0.7126 0.9958 0.1672 + 8570TIP3 H281103 4.431 2.193 10.347 1.1783 -0.4833 0.6121 + 8571TIP3 OH281104 11.588 0.111 12.388 0.2473 0.0812 -0.3572 + 8571TIP3 H181105 11.631 0.164 12.454 -0.0774 -0.2167 0.0953 + 8571TIP3 H281106 11.627 0.140 12.305 -0.9878 2.1285 -0.3001 + 8572TIP3 OH281107 9.726 0.535 9.859 0.0656 0.1844 -0.2085 + 8572TIP3 H181108 9.804 0.480 9.848 0.7835 0.5462 2.3348 + 8572TIP3 H281109 9.759 0.625 9.847 -0.4717 0.2415 -1.3775 + 8573TIP3 OH281110 6.506 3.100 12.402 -0.0948 -0.4369 -0.6285 + 8573TIP3 H181111 6.432 3.056 12.359 -0.7902 -0.7519 0.8461 + 8573TIP3 H281112 6.565 3.029 12.427 2.4754 -0.0624 -4.6950 + 8574TIP3 OH281113 4.501 4.391 11.257 0.1408 0.2387 -0.3621 + 8574TIP3 H181114 4.590 4.414 11.283 0.2669 -1.4961 0.9118 + 8574TIP3 H281115 4.449 4.402 11.337 0.4365 -4.7137 0.8335 + 8575TIP3 OH281116 10.138 7.975 13.182 0.1745 -0.1418 -0.3682 + 8575TIP3 H181117 10.048 7.954 13.156 -0.3749 0.7156 0.7704 + 8575TIP3 H281118 10.166 7.899 13.234 0.3730 -0.7260 -1.3168 + 8576TIP3 OH281119 8.436 6.478 11.395 0.1318 0.2714 -0.3331 + 8576TIP3 H181120 8.511 6.430 11.429 0.3265 0.5209 -0.4045 + 8576TIP3 H281121 8.470 6.527 11.320 -0.7326 -1.8881 -2.2768 + 8577TIP3 OH281122 7.475 3.187 13.434 -0.2578 0.2553 -0.0962 + 8577TIP3 H181123 7.422 3.241 13.492 -0.2508 -0.2261 0.3649 + 8577TIP3 H281124 7.411 3.146 13.374 -0.2664 0.7307 -0.4168 + 8578TIP3 OH281125 10.838 1.543 12.627 0.1924 0.7987 0.0552 + 8578TIP3 H181126 10.872 1.625 12.662 0.3708 0.6072 0.3382 + 8578TIP3 H281127 10.788 1.505 12.699 -1.8309 1.7347 -0.7801 + 8579TIP3 OH281128 5.036 0.432 10.023 0.3492 0.1017 -0.0111 + 8579TIP3 H181129 4.980 0.369 9.979 0.4639 0.6155 -0.9280 + 8579TIP3 H281130 5.104 0.379 10.064 0.0487 -0.4152 -0.1663 + 8580TIP3 OH281131 4.398 7.712 13.611 -1.1765 0.3628 0.0194 + 8580TIP3 H181132 4.461 7.662 13.559 -0.3413 1.2423 0.1547 + 8580TIP3 H281133 4.434 7.801 13.612 -0.4095 0.1247 3.2315 + 8581TIP3 OH281134 1.139 4.523 13.565 0.1477 -0.2863 0.2002 + 8581TIP3 H181135 1.084 4.528 13.487 0.6338 0.2103 -0.1141 + 8581TIP3 H281136 1.131 4.610 13.606 0.4021 -0.3351 0.3570 + 8582TIP3 OH281137 7.173 7.052 12.980 0.0739 -0.0475 0.4734 + 8582TIP3 H181138 7.175 7.014 12.892 -0.6659 -0.5125 0.6499 + 8582TIP3 H281139 7.086 7.090 12.988 -0.2470 -0.9123 1.3677 + 8583TIP3 OH281140 7.277 1.486 12.656 -0.4045 0.3013 0.4171 + 8583TIP3 H181141 7.238 1.399 12.669 1.1761 -0.5128 -0.0238 + 8583TIP3 H281142 7.279 1.524 12.744 -0.3256 -0.4700 0.7645 + 8584TIP3 OH281143 2.213 3.133 11.335 -0.4290 -0.1116 -0.5205 + 8584TIP3 H181144 2.134 3.102 11.379 -1.9302 2.3352 -1.2626 + 8584TIP3 H281145 2.252 3.055 11.297 -0.7456 -1.8772 2.4229 + 8585TIP3 OH281146 4.826 0.950 9.236 -0.3580 0.2296 0.1160 + 8585TIP3 H181147 4.818 0.952 9.332 2.9020 -1.5248 0.5414 + 8585TIP3 H281148 4.899 1.009 9.216 -0.4108 -0.1192 -1.2060 + 8586TIP3 OH281149 6.918 9.706 14.172 0.2432 -0.0880 0.0652 + 8586TIP3 H181150 6.894 9.781 14.226 0.9597 -0.6389 1.1713 + 8586TIP3 H281151 6.834 9.671 14.141 -0.0959 1.0819 -0.3606 + 8587TIP3 OH281152 3.913 11.166 16.432 -0.5490 -0.3366 0.2182 + 8587TIP3 H181153 3.890 11.160 16.525 0.1583 -1.0615 0.3504 + 8587TIP3 H281154 3.968 11.244 16.426 -1.6424 0.4545 0.1792 + 8588TIP3 OH281155 5.902 2.036 14.032 0.0857 -0.4068 -0.2796 + 8588TIP3 H181156 5.862 1.994 13.955 0.1943 1.2415 -1.2878 + 8588TIP3 H281157 5.828 2.051 14.091 0.0299 -1.8697 0.0692 + 8589TIP3 OH281158 11.245 10.249 11.885 -0.5993 -0.0267 0.1653 + 8589TIP3 H181159 11.252 10.177 11.948 -1.3309 -0.4166 -0.1866 + 8589TIP3 H281160 11.201 10.319 11.933 0.9364 0.5362 0.7896 + 8590TIP3 OH281161 6.714 10.130 13.777 0.0547 0.2012 -0.5881 + 8590TIP3 H181162 6.725 10.139 13.872 -0.4268 1.6684 -0.6377 + 8590TIP3 H281163 6.777 10.063 13.751 0.1524 -0.2631 0.7733 + 8591TIP3 OH281164 10.703 7.271 8.028 -0.7012 -0.4300 -0.1297 + 8591TIP3 H181165 10.614 7.250 8.001 -0.2528 0.0770 -2.1716 + 8591TIP3 H281166 10.721 7.357 7.989 1.2554 -1.2892 -1.3119 + 8592TIP3 OH281167 10.102 3.552 11.109 0.3174 0.0186 -0.2483 + 8592TIP3 H181168 10.081 3.575 11.019 2.2436 0.9511 -0.5068 + 8592TIP3 H281169 10.062 3.621 11.162 -1.5287 -0.9667 -0.2497 + 8593TIP3 OH281170 9.704 2.701 10.695 -0.1001 -0.6652 -0.3028 + 8593TIP3 H181171 9.723 2.794 10.708 0.0213 -0.8411 0.8960 + 8593TIP3 H281172 9.658 2.675 10.774 0.1525 -1.6992 -0.4865 + 8594TIP3 OH281173 6.856 3.184 12.467 0.2329 -0.2731 0.2730 + 8594TIP3 H181174 6.836 3.102 12.421 0.9432 0.7368 -1.9888 + 8594TIP3 H281175 6.943 3.170 12.504 -0.7498 -1.4567 2.3348 + 8595TIP3 OH281176 9.876 9.113 13.046 0.5527 0.5016 0.1297 + 8595TIP3 H181177 9.937 9.153 12.983 0.6305 0.4854 0.1948 + 8595TIP3 H281178 9.880 9.171 13.122 -0.1163 0.9444 -0.1655 + 8596TIP3 OH281179 4.018 11.475 9.013 0.0593 0.5443 -0.3580 + 8596TIP3 H181180 4.045 11.408 9.075 0.8488 1.2185 0.0431 + 8596TIP3 H281181 4.071 11.552 9.035 -0.1665 1.0213 -1.3966 + 8597TIP3 OH281182 0.242 4.249 11.657 -0.1187 -0.1408 -0.1909 + 8597TIP3 H181183 0.314 4.196 11.690 1.6180 1.0830 -1.8222 + 8597TIP3 H281184 0.226 4.314 11.725 0.5642 -0.1954 0.0247 + 8598TIP3 OH281185 5.220 10.512 11.649 -0.4060 -0.2244 -0.3734 + 8598TIP3 H181186 5.273 10.473 11.580 0.5990 0.3805 0.0292 + 8598TIP3 H281187 5.202 10.601 11.618 0.8373 0.3642 0.5286 + 8599TIP3 OH281188 4.312 4.023 8.964 0.4792 0.7558 -0.0208 + 8599TIP3 H181189 4.311 4.076 8.884 -2.1803 -0.2405 -0.7746 + 8599TIP3 H281190 4.238 4.056 9.016 0.1272 -0.7343 0.4839 + 8600TIP3 OH281191 0.235 3.875 10.132 0.0333 0.5433 -0.5247 + 8600TIP3 H181192 0.161 3.935 10.117 -0.1707 0.4086 -0.0716 + 8600TIP3 H281193 0.292 3.922 10.193 -1.0952 -0.4878 1.4221 + 8601TIP3 OH281194 4.491 4.200 9.561 -0.2052 -0.0387 -0.0614 + 8601TIP3 H181195 4.402 4.167 9.576 0.1776 -0.9159 0.3327 + 8601TIP3 H281196 4.532 4.133 9.506 0.5636 -0.1956 0.6884 + 8602TIP3 OH281197 6.645 10.052 15.567 -0.0103 -1.0015 0.1736 + 8602TIP3 H181198 6.704 9.977 15.567 1.0420 -0.1957 0.4351 + 8602TIP3 H281199 6.612 10.057 15.657 0.1842 -0.9516 0.2416 + 8603TIP3 OH281200 1.388 6.992 7.448 -0.3070 0.3305 -0.0690 + 8603TIP3 H181201 1.391 7.070 7.392 0.2830 0.0254 -0.4694 + 8603TIP3 H281202 1.400 7.026 7.537 -1.0470 0.7982 -0.1395 + 8604TIP3 OH281203 6.441 8.170 12.368 -0.3353 0.6758 0.0321 + 8604TIP3 H181204 6.530 8.181 12.402 0.1330 -3.1752 0.4715 + 8604TIP3 H281205 6.385 8.198 12.440 0.5991 -0.1533 1.1238 + 8605TIP3 OH281206 9.795 11.581 8.767 0.3171 -0.4054 0.3880 + 8605TIP3 H181207 9.808 11.604 8.859 -3.3402 -0.0180 0.9334 + 8605TIP3 H281208 9.770 11.489 8.769 2.3752 -1.0345 -0.5206 + 8606TIP3 OH281209 11.350 2.203 8.422 0.3338 -0.1463 -0.1356 + 8606TIP3 H181210 11.428 2.163 8.461 0.3362 1.2484 1.4145 + 8606TIP3 H281211 11.322 2.269 8.487 -1.2132 0.4691 -1.3646 + 8607TIP3 OH281212 10.606 0.941 12.317 0.5873 -0.1415 -0.8436 + 8607TIP3 H181213 10.671 0.911 12.253 2.4412 1.3721 0.2419 + 8607TIP3 H281214 10.580 1.027 12.286 -1.0665 -0.7633 -1.3174 + 8608TIP3 OH281215 0.927 3.371 15.239 -0.1703 0.1033 -0.1600 + 8608TIP3 H181216 1.018 3.394 15.221 -0.3824 1.3205 0.2520 + 8608TIP3 H281217 0.920 3.371 15.334 -0.9509 1.5616 -0.1880 + 8609TIP3 OH281218 2.060 6.805 10.509 -0.2212 1.1552 0.0296 + 8609TIP3 H181219 2.116 6.736 10.472 0.9621 0.7936 2.3070 + 8609TIP3 H281220 1.972 6.769 10.504 0.2038 0.0975 -0.1611 + 8610TIP3 OH281221 7.621 2.890 12.678 0.3213 0.0709 0.3004 + 8610TIP3 H181222 7.663 2.827 12.735 -0.9052 -1.4063 -0.3617 + 8610TIP3 H281223 7.545 2.844 12.642 -0.2709 1.7139 -0.6976 + 8611TIP3 OH281224 10.145 6.146 12.422 0.5596 -0.0688 0.4319 + 8611TIP3 H181225 10.143 6.170 12.329 0.3764 0.0966 0.4790 + 8611TIP3 H281226 10.128 6.227 12.469 0.0859 -0.2573 0.5962 + 8612TIP3 OH281227 9.840 2.844 14.546 0.1378 0.4611 0.4820 + 8612TIP3 H181228 9.855 2.916 14.607 0.1691 1.3065 -0.4898 + 8612TIP3 H281229 9.904 2.859 14.476 1.2795 -1.4525 1.0507 + 8613TIP3 OH281230 10.097 3.901 11.747 -0.4451 1.2792 -0.0007 + 8613TIP3 H181231 10.096 3.900 11.651 -4.4834 1.6329 -0.1116 + 8613TIP3 H281232 10.163 3.967 11.769 0.8087 0.9540 -2.4897 + 8614TIP3 OH281233 6.994 0.023 11.100 0.2828 -0.2597 0.5871 + 8614TIP3 H181234 7.077 0.030 11.147 1.2348 0.0195 -1.0469 + 8614TIP3 H281235 7.009 -0.046 11.035 0.2706 1.6849 -1.6385 + 8615TIP3 OH281236 5.519 7.960 13.769 0.4359 -0.0847 -0.7812 + 8615TIP3 H181237 5.559 7.924 13.690 -1.1551 -3.0221 -0.3991 + 8615TIP3 H281238 5.426 7.938 13.761 -0.3126 2.1935 0.5865 + 8616TIP3 OH281239 11.107 3.937 8.759 -0.1507 0.1456 0.0659 + 8616TIP3 H181240 11.107 3.989 8.679 -1.0540 0.9445 0.5735 + 8616TIP3 H281241 11.199 3.935 8.785 0.0749 0.3592 -0.6826 + 8617TIP3 OH281242 5.450 4.713 14.632 -0.0518 0.3819 -0.2199 + 8617TIP3 H181243 5.518 4.658 14.594 0.0199 2.0205 -2.7134 + 8617TIP3 H281244 5.368 4.668 14.612 -0.0298 1.2831 -2.6556 + 8618TIP3 OH281245 0.572 4.026 15.088 0.1525 -0.3343 -0.6140 + 8618TIP3 H181246 0.583 4.120 15.081 2.0524 -0.2856 1.5353 + 8618TIP3 H281247 0.661 3.993 15.104 -0.4103 -2.5423 -1.6222 + 8619TIP3 OH281248 9.498 1.413 14.426 -0.2505 0.5627 -0.0605 + 8619TIP3 H181249 9.483 1.368 14.509 -0.2775 -1.9964 -1.3470 + 8619TIP3 H281250 9.418 1.399 14.375 1.2242 -1.5930 -1.9958 + 8620TIP3 OH281251 6.913 7.947 9.296 0.1665 0.2671 -0.3990 + 8620TIP3 H181252 6.850 7.980 9.232 -0.6552 1.7519 1.0910 + 8620TIP3 H281253 6.948 7.867 9.257 -1.3506 0.3536 -2.0451 + 8621TIP3 OH281254 9.195 10.463 13.656 0.2924 0.1524 0.0289 + 8621TIP3 H181255 9.287 10.473 13.681 0.6457 -0.5443 -0.9107 + 8621TIP3 H281256 9.174 10.373 13.681 -0.3109 0.4724 0.7247 + 8622TIP3 OH281257 3.710 5.163 11.346 0.4476 -0.0228 0.4187 + 8622TIP3 H181258 3.685 5.122 11.429 0.3867 -2.4786 -0.7147 + 8622TIP3 H281259 3.663 5.247 11.346 0.7837 0.2645 3.0035 + 8623TIP3 OH281260 3.322 10.241 15.478 -0.1947 0.3684 0.2376 + 8623TIP3 H181261 3.377 10.169 15.447 -0.3201 0.4921 -0.2795 + 8623TIP3 H281262 3.311 10.298 15.401 0.4657 1.3024 0.8145 + 8624TIP3 OH281263 6.927 1.731 9.341 0.1268 0.1666 0.3184 + 8624TIP3 H181264 6.922 1.636 9.337 1.9984 0.0480 -1.2926 + 8624TIP3 H281265 6.837 1.760 9.354 -0.9828 -1.7490 -2.1779 + 8625TIP3 OH281266 4.168 4.945 12.200 -0.1373 -0.7030 0.2692 + 8625TIP3 H181267 4.078 4.911 12.209 -0.4476 0.2092 0.7697 + 8625TIP3 H281268 4.212 4.915 12.280 -0.5761 0.5065 0.9983 + 8626TIP3 OH281269 11.294 1.718 8.451 0.2699 -0.2973 0.1337 + 8626TIP3 H181270 11.316 1.777 8.379 0.3793 1.0801 1.2450 + 8626TIP3 H281271 11.350 1.642 8.437 -0.4566 -0.5378 -1.7897 + 8627TIP3 OH281272 6.286 0.744 8.572 0.3215 -0.5990 0.0368 + 8627TIP3 H181273 6.293 0.660 8.526 -0.3437 -0.3584 -0.5149 + 8627TIP3 H281274 6.354 0.799 8.532 0.4685 -0.7300 0.1013 + 8628TIP3 OH281275 6.866 7.902 12.201 0.4457 0.1239 0.5859 + 8628TIP3 H181276 6.781 7.861 12.187 -0.1920 1.1833 1.2053 + 8628TIP3 H281277 6.922 7.866 12.132 -1.1440 1.1802 -1.3598 + 8629TIP3 OH281278 10.386 1.277 10.168 0.5484 0.0246 -0.7919 + 8629TIP3 H181279 10.295 1.259 10.190 0.6957 -1.3915 -1.2006 + 8629TIP3 H281280 10.434 1.200 10.201 1.4743 0.3596 -1.3114 + 8630TIP3 OH281281 3.281 10.682 13.304 -0.2544 -0.2103 0.0792 + 8630TIP3 H181282 3.362 10.728 13.282 0.3851 -0.7220 1.2411 + 8630TIP3 H281283 3.220 10.750 13.330 0.2685 0.0747 0.5641 + 8631TIP3 OH281284 6.046 10.830 12.908 0.0207 -0.5783 -0.1027 + 8631TIP3 H181285 6.016 10.920 12.917 0.8770 -0.2888 -0.0182 + 8631TIP3 H281286 6.061 10.800 12.997 0.6422 -0.4825 -0.1722 + 8632TIP3 OH281287 4.738 6.228 10.762 -0.3083 0.2667 0.1083 + 8632TIP3 H181288 4.769 6.222 10.671 2.3377 3.1773 0.6647 + 8632TIP3 H281289 4.646 6.254 10.754 -0.2422 0.0686 -1.7096 + 8633TIP3 OH281290 8.261 2.913 14.642 -0.4804 -0.0327 0.3175 + 8633TIP3 H181291 8.217 2.962 14.572 -1.4876 -2.0246 -0.5478 + 8633TIP3 H281292 8.318 2.851 14.596 -1.8399 -2.0140 1.1573 + 8634TIP3 OH281293 6.985 5.932 13.592 0.2616 -0.6768 0.4737 + 8634TIP3 H181294 6.953 5.895 13.510 0.1563 -0.9398 0.6310 + 8634TIP3 H281295 7.033 5.860 13.634 0.5523 -0.4617 0.5134 + 8635TIP3 OH281296 6.592 9.814 13.943 -0.4878 -0.6606 -0.0889 + 8635TIP3 H181297 6.622 9.759 14.015 -0.3618 0.3745 0.6675 + 8635TIP3 H281298 6.540 9.882 13.984 0.2125 0.3905 -0.8774 + 8636TIP3 OH281299 4.459 9.346 13.986 0.3066 0.1676 -0.9632 + 8636TIP3 H181300 4.527 9.411 13.999 1.3729 -0.9389 -0.7790 + 8636TIP3 H281301 4.448 9.306 14.073 -1.8652 1.5081 -0.5510 + 8637TIP3 OH281302 2.044 9.572 14.308 -0.4363 0.2516 0.2536 + 8637TIP3 H181303 2.031 9.651 14.257 -1.0987 0.2856 0.4552 + 8637TIP3 H281304 2.030 9.500 14.246 -2.6619 0.2672 0.6369 + 8638TIP3 OH281305 6.222 6.424 9.255 -0.4807 0.2229 0.3534 + 8638TIP3 H181306 6.315 6.427 9.279 -0.6516 0.8413 0.9564 + 8638TIP3 H281307 6.183 6.364 9.319 -0.5001 -0.0165 0.1161 + 8639TIP3 OH281308 2.828 2.764 13.421 0.5443 -0.3123 0.4654 + 8639TIP3 H181309 2.890 2.738 13.353 -0.7272 1.5059 -1.5290 + 8639TIP3 H281310 2.743 2.734 13.388 0.0557 -0.7863 2.0578 + 8640TIP3 OH281311 6.952 10.784 11.175 0.4236 0.0840 0.5816 + 8640TIP3 H181312 6.920 10.770 11.264 -1.0179 3.0446 0.6525 + 8640TIP3 H281313 6.878 10.760 11.118 1.2541 -1.5639 0.1311 + 8641TIP3 OH281314 5.823 4.013 13.294 0.0915 -0.3474 0.2649 + 8641TIP3 H181315 5.880 3.936 13.282 0.7745 0.4069 -1.7387 + 8641TIP3 H281316 5.818 4.023 13.389 1.7012 -1.6296 0.5548 + 8642TIP3 OH281317 2.080 8.246 9.539 0.3794 0.2418 0.1749 + 8642TIP3 H181318 2.040 8.161 9.519 0.6697 0.8169 -3.5087 + 8642TIP3 H281319 2.170 8.224 9.565 0.0611 -0.6434 0.5657 + 8643TIP3 OH281320 5.182 0.360 13.076 0.4693 -0.2161 0.1751 + 8643TIP3 H181321 5.095 0.375 13.038 -1.1880 -0.6281 3.4569 + 8643TIP3 H281322 5.206 0.446 13.111 1.3413 -0.1563 -0.5462 + 8644TIP3 OH281323 4.008 3.851 11.627 0.0995 0.4080 0.0519 + 8644TIP3 H181324 3.982 3.800 11.704 -3.0885 0.6035 -0.7524 + 8644TIP3 H281325 4.018 3.941 11.659 0.2181 0.2381 0.4896 + 8645TIP3 OH281326 3.560 0.662 15.371 0.3484 -0.4938 0.3715 + 8645TIP3 H181327 3.485 0.607 15.394 0.1715 -0.9414 -1.1542 + 8645TIP3 H281328 3.524 0.749 15.357 0.1842 -0.6161 0.0427 + 8646TIP3 OH281329 7.123 0.778 15.092 0.0204 0.1753 0.1387 + 8646TIP3 H181330 7.047 0.742 15.047 0.1499 0.4545 -0.3127 + 8646TIP3 H281331 7.145 0.857 15.043 -0.0223 0.6585 0.8843 + 8647TIP3 OH281332 7.445 2.182 12.583 0.0016 -0.3206 0.1297 + 8647TIP3 H181333 7.364 2.159 12.537 -0.4252 0.1909 0.6093 + 8647TIP3 H281334 7.428 2.161 12.675 -0.2840 1.5096 0.5364 + 8648TIP3 OH281335 9.435 6.416 14.759 0.1995 -0.4967 0.0190 + 8648TIP3 H181336 9.481 6.341 14.796 -1.2032 -1.3467 0.1283 + 8648TIP3 H281337 9.446 6.407 14.665 1.4543 0.1213 0.0953 + 8649TIP3 OH281338 6.804 10.968 16.152 0.0755 0.0175 -0.2390 + 8649TIP3 H181339 6.777 10.983 16.243 3.7389 0.2630 0.9418 + 8649TIP3 H281340 6.787 10.875 16.137 0.7362 -0.3699 1.2389 + 8650TIP3 OH281341 2.193 1.491 12.339 -0.8052 -0.3653 -0.0661 + 8650TIP3 H181342 2.154 1.568 12.379 -0.7850 -1.0778 1.4139 + 8650TIP3 H281343 2.202 1.513 12.247 -0.1029 1.6870 0.4426 + 8651TIP3 OH281344 7.984 3.939 14.552 0.9794 -0.4350 0.1340 + 8651TIP3 H181345 7.932 3.906 14.626 0.1376 2.7281 1.0800 + 8651TIP3 H281346 8.038 4.008 14.590 3.4846 -1.3294 -1.5279 + 8652TIP3 OH281347 7.940 5.974 15.358 0.1469 -0.0215 0.0881 + 8652TIP3 H181348 7.889 5.934 15.428 0.8846 -0.2100 0.5286 + 8652TIP3 H281349 8.031 5.967 15.387 0.7383 -2.3813 -1.9640 + 8653TIP3 OH281350 5.406 9.250 14.962 -0.0471 -0.2524 -0.0974 + 8653TIP3 H181351 5.399 9.246 14.867 -2.0813 1.1480 -0.0777 + 8653TIP3 H281352 5.450 9.333 14.979 -1.4195 0.4525 0.1697 + 8654TIP3 OH281353 0.441 10.937 11.592 -0.9085 -0.1977 -0.4902 + 8654TIP3 H181354 0.415 10.993 11.665 -0.8593 0.2145 -0.7877 + 8654TIP3 H281355 0.504 10.876 11.631 1.3078 1.7879 -0.7387 + 8655TIP3 OH281356 10.458 9.977 9.188 0.3458 0.4776 0.3319 + 8655TIP3 H181357 10.433 10.005 9.099 0.4585 -0.0374 0.1381 + 8655TIP3 H281358 10.375 9.955 9.230 0.2319 1.2666 0.5529 + 8656TIP3 OH281359 3.062 6.727 9.773 -0.1431 -0.5113 0.2497 + 8656TIP3 H181360 3.135 6.768 9.727 -0.5781 0.6569 0.5447 + 8656TIP3 H281361 3.083 6.739 9.866 -1.1958 0.8310 0.3515 + 8657TIP3 OH281362 4.503 1.826 10.281 -0.0475 0.0641 -0.2889 + 8657TIP3 H181363 4.471 1.905 10.325 -0.0595 0.4282 -0.9287 + 8657TIP3 H281364 4.430 1.799 10.225 -0.0632 -0.4391 -0.0270 + 8658TIP3 OH281365 8.620 8.939 14.644 -0.8248 0.2119 0.2818 + 8658TIP3 H181366 8.654 8.879 14.578 -0.2824 -1.1946 1.7653 + 8658TIP3 H281367 8.691 9.000 14.660 -1.0323 0.6890 -0.5461 + 8659TIP3 OH281368 0.888 1.486 9.937 0.1260 0.3944 -0.0990 + 8659TIP3 H181369 0.955 1.545 9.903 -0.8809 0.6879 -1.6498 + 8659TIP3 H281370 0.924 1.398 9.924 0.9436 0.5868 0.7417 + 8660TIP3 OH281371 2.318 2.166 12.257 -0.2961 0.8789 -0.5199 + 8660TIP3 H181372 2.240 2.191 12.208 -0.7999 0.2045 -0.0782 + 8660TIP3 H281373 2.287 2.149 12.346 0.2990 0.2956 -0.4155 + 8661TIP3 OH281374 9.721 5.192 11.833 -0.3099 0.7356 0.0847 + 8661TIP3 H181375 9.683 5.222 11.750 -0.8083 0.8482 0.3472 + 8661TIP3 H281376 9.814 5.181 11.814 -0.4461 0.5943 -0.5357 + 8662TIP3 OH281377 10.033 6.321 13.644 0.4659 0.3194 -0.3332 + 8662TIP3 H181378 10.075 6.236 13.627 -0.9680 -0.1534 -1.8483 + 8662TIP3 H281379 9.991 6.310 13.729 -1.8721 -1.5230 -1.5745 + 8663TIP3 OH281380 5.658 2.877 8.598 0.0808 -0.5833 -0.1572 + 8663TIP3 H181381 5.660 2.964 8.558 -0.3954 -0.5622 -0.1502 + 8663TIP3 H281382 5.749 2.854 8.612 0.1913 0.6915 1.5378 + 8664TIP3 OH281383 4.341 3.800 14.013 0.2030 -0.2003 -0.1125 + 8664TIP3 H181384 4.359 3.841 14.098 -1.2248 -0.4255 0.3171 + 8664TIP3 H281385 4.311 3.872 13.957 0.0828 -0.2453 -0.1054 + 8665TIP3 OH281386 3.272 6.165 11.116 0.4204 -0.1022 -0.0910 + 8665TIP3 H181387 3.179 6.182 11.128 0.5372 -0.4956 1.8308 + 8665TIP3 H281388 3.276 6.090 11.057 -0.4803 -0.1622 -0.0900 + 8666TIP3 OH281389 2.071 3.013 11.726 -0.3402 -0.0062 0.4106 + 8666TIP3 H181390 1.988 2.993 11.770 0.5362 0.5275 2.3874 + 8666TIP3 H281391 2.058 3.100 11.688 -1.2987 -0.7074 -0.9749 + 8667TIP3 OH281392 2.744 2.479 11.477 -0.3776 -0.2925 -0.3650 + 8667TIP3 H181393 2.657 2.457 11.446 0.2155 -2.3653 -0.6803 + 8667TIP3 H281394 2.740 2.466 11.572 -0.5718 0.2330 -0.2986 + 8668TIP3 OH281395 5.064 8.108 9.527 -0.1312 0.5654 -0.0980 + 8668TIP3 H181396 5.088 8.015 9.527 -1.4494 0.1484 -1.8839 + 8668TIP3 H281397 5.045 8.127 9.435 -1.4279 2.1928 0.4616 + 8669TIP3 OH281398 11.336 7.629 9.666 0.6050 -0.4811 -0.3227 + 8669TIP3 H181399 11.367 7.684 9.737 0.1752 0.5395 -0.9084 + 8669TIP3 H281400 11.341 7.540 9.701 0.8346 -0.0407 0.8107 + 8670TIP3 OH281401 6.203 3.750 10.196 0.1871 -0.2499 -0.1480 + 8670TIP3 H181402 6.153 3.688 10.143 0.2525 -0.7090 0.3197 + 8670TIP3 H281403 6.162 3.746 10.282 -1.2227 1.9739 -0.6230 + 8671TIP3 OH281404 7.470 1.860 9.980 -0.2484 -0.5795 -0.4228 + 8671TIP3 H181405 7.499 1.925 9.916 -0.4225 -1.0866 -1.0230 + 8671TIP3 H281406 7.375 1.871 9.983 -0.0401 1.7110 2.2100 + 8672TIP3 OH281407 4.995 9.199 9.810 -0.0682 -0.3736 -0.3020 + 8672TIP3 H181408 4.920 9.228 9.758 0.9732 -0.4132 -1.8954 + 8672TIP3 H281409 4.958 9.177 9.896 -1.4964 1.8394 -0.2878 + 8673TIP3 OH281410 1.544 7.929 13.197 0.1622 -0.3527 0.2845 + 8673TIP3 H181411 1.588 8.005 13.234 0.0884 1.2331 -2.5485 + 8673TIP3 H281412 1.480 7.903 13.263 0.6611 1.6063 1.6309 + 8674TIP3 OH281413 3.091 4.873 12.890 0.2627 -0.0205 0.5222 + 8674TIP3 H181414 3.098 4.905 12.800 -1.2448 -0.8737 0.0607 + 8674TIP3 H281415 3.133 4.787 12.889 -0.0800 -0.1912 0.5333 + 8675TIP3 OH281416 3.335 9.244 8.867 0.1311 -0.0991 -0.1931 + 8675TIP3 H181417 3.337 9.262 8.961 -1.3287 -0.4506 -0.0691 + 8675TIP3 H281418 3.426 9.254 8.839 0.4664 0.7715 1.1031 + 8676TIP3 OH281419 0.116 2.914 9.522 0.3416 0.2521 -0.3914 + 8676TIP3 H181420 0.108 2.820 9.538 1.2925 0.2018 -0.1316 + 8676TIP3 H281421 0.031 2.950 9.547 -0.5896 -0.7210 -1.9618 + 8677TIP3 OH281422 3.639 2.968 9.083 0.0558 0.3348 0.4360 + 8677TIP3 H181423 3.572 2.952 9.016 -0.9754 2.7871 0.7970 + 8677TIP3 H281424 3.603 2.927 9.162 -0.1349 0.0275 0.1931 + 8678TIP3 OH281425 8.499 6.941 9.900 0.0896 1.0714 -0.1675 + 8678TIP3 H181426 8.416 6.916 9.941 0.1817 -0.5683 -0.9078 + 8678TIP3 H281427 8.565 6.889 9.946 0.3249 0.0790 -1.5584 + 8679TIP3 OH281428 8.969 5.266 15.410 0.2905 -0.5267 -0.3225 + 8679TIP3 H181429 9.005 5.321 15.479 0.0354 -0.4414 -0.2559 + 8679TIP3 H281430 9.023 5.187 15.412 -0.1273 -0.8083 0.4194 + 8680TIP3 OH281431 10.249 10.595 8.148 -0.2868 0.2233 -0.0723 + 8680TIP3 H181432 10.157 10.577 8.165 0.0137 -2.7442 -1.0223 + 8680TIP3 H281433 10.287 10.510 8.128 2.8301 1.2363 0.8581 + 8681TIP3 OH281434 5.992 11.492 9.037 0.1914 0.1787 -0.0470 + 8681TIP3 H181435 6.030 11.432 8.972 -0.2098 1.1450 -1.2112 + 8681TIP3 H281436 6.066 11.545 9.066 0.4305 -0.4547 0.5422 + 8682TIP3 OH281437 5.415 3.774 10.972 -0.1015 -0.0145 0.3181 + 8682TIP3 H181438 5.326 3.806 10.958 0.8870 2.5946 -0.6255 + 8682TIP3 H281439 5.424 3.770 11.067 -1.2804 -0.5645 0.4257 + 8683TIP3 OH281440 9.940 6.339 15.180 0.3143 -0.3991 0.3604 + 8683TIP3 H181441 9.881 6.366 15.251 0.7703 -1.2505 1.0911 + 8683TIP3 H281442 9.896 6.265 15.139 -1.1669 1.6289 -1.9566 + 8684TIP3 OH281443 3.866 1.117 9.094 -0.4610 0.0203 0.3706 + 8684TIP3 H181444 3.894 1.206 9.071 -2.6077 0.5201 -0.4891 + 8684TIP3 H281445 3.800 1.095 9.028 1.3563 -3.0121 -0.6432 + 8685TIP3 OH281446 5.874 0.070 8.124 0.4191 0.6028 -0.5613 + 8685TIP3 H181447 5.900 0.114 8.205 -0.1217 1.3285 -0.7696 + 8685TIP3 H281448 5.910 0.125 8.054 0.4943 0.2285 -0.8201 + 8686TIP3 OH281449 6.845 9.641 10.292 -0.0871 0.1520 -0.0783 + 8686TIP3 H181450 6.854 9.547 10.311 -0.0704 -0.0461 -1.0154 + 8686TIP3 H281451 6.862 9.684 10.376 2.1390 -0.5760 -0.1013 + 8687TIP3 OH281452 3.785 11.554 13.704 0.0594 0.2358 -0.3674 + 8687TIP3 H181453 3.752 11.632 13.749 -0.7677 -1.1415 1.5551 + 8687TIP3 H281454 3.710 11.495 13.699 0.5289 -0.2658 -2.2613 + 8688TIP3 OH281455 8.841 8.032 9.770 -0.2856 -0.0221 -0.2383 + 8688TIP3 H181456 8.913 7.969 9.763 1.0780 1.4782 -0.3380 + 8688TIP3 H281457 8.798 8.010 9.853 1.5212 0.2558 0.8206 + 8689TIP3 OH281458 0.818 1.282 13.090 0.2292 0.0088 0.1829 + 8689TIP3 H181459 0.780 1.360 13.049 -2.0589 -1.8952 -1.6701 + 8689TIP3 H281460 0.759 1.263 13.163 0.9549 0.1757 0.8153 + 8690TIP3 OH281461 0.091 1.202 8.143 0.1620 0.8091 0.3676 + 8690TIP3 H181462 0.136 1.286 8.147 1.1399 0.3453 -0.6276 + 8690TIP3 H281463 0.118 1.156 8.222 0.9479 0.7783 0.0823 + 8691TIP3 OH281464 8.499 9.322 10.426 -0.6966 -0.3491 0.9359 + 8691TIP3 H181465 8.498 9.372 10.508 -0.2474 1.3739 -0.0515 + 8691TIP3 H281466 8.424 9.264 10.432 -1.7441 1.0170 1.8377 + 8692TIP3 OH281467 2.956 1.538 12.122 0.6034 0.0211 0.0592 + 8692TIP3 H181468 2.926 1.620 12.161 1.5707 0.0360 0.7956 + 8692TIP3 H281469 3.039 1.520 12.165 0.8126 -0.9110 -0.7120 + 8693TIP3 OH281470 7.256 7.663 13.041 -0.0665 0.4376 0.3275 + 8693TIP3 H181471 7.200 7.608 13.094 1.1908 -1.4194 -0.1532 + 8693TIP3 H281472 7.339 7.666 13.089 0.9678 -0.9732 -1.2475 + 8694TIP3 OH281473 2.516 6.620 9.941 0.0406 0.4733 -0.1515 + 8694TIP3 H181474 2.473 6.705 9.940 -0.4229 0.3085 1.8628 + 8694TIP3 H281475 2.452 6.560 9.903 -1.5083 0.2921 2.5005 + 8695TIP3 OH281476 4.566 10.777 10.649 -0.1023 -0.3466 0.1134 + 8695TIP3 H181477 4.659 10.791 10.665 0.5876 -2.0762 -1.9197 + 8695TIP3 H281478 4.540 10.851 10.593 0.3841 -0.5044 -0.3337 + 8696TIP3 OH281479 7.516 10.025 14.635 -0.0519 -0.0227 -0.1676 + 8696TIP3 H181480 7.579 9.953 14.638 2.6764 2.1699 0.2171 + 8696TIP3 H281481 7.475 10.026 14.721 0.1169 -0.9135 -0.0734 + 8697TIP3 OH281482 7.229 1.310 11.351 -0.1101 0.2355 -0.3748 + 8697TIP3 H181483 7.146 1.316 11.397 -0.9960 0.3182 -1.8994 + 8697TIP3 H281484 7.295 1.315 11.419 -1.3607 -1.2506 1.0430 + 8698TIP3 OH281485 5.440 0.045 18.556 -0.5922 0.4802 0.0326 + 8698TIP3 H181486 5.420 0.013 18.468 0.8979 -0.0461 -0.1450 + 8698TIP3 H281487 5.518 0.099 18.545 0.6813 -1.0213 1.2704 + 8699TIP3 OH281488 2.373 6.122 10.349 0.1905 0.4028 -0.2435 + 8699TIP3 H181489 2.416 6.049 10.304 0.3687 2.1641 -3.1872 + 8699TIP3 H281490 2.280 6.110 10.331 0.1602 0.5431 -0.1820 + 8700TIP3 OH281491 5.278 0.347 14.623 0.4057 -0.4169 0.0267 + 8700TIP3 H181492 5.280 0.256 14.592 1.6041 -1.0038 1.6836 + 8700TIP3 H281493 5.369 0.374 14.626 0.0791 0.8121 -0.2597 + 8701TIP3 OH281494 4.120 7.678 9.733 0.2424 0.5624 -0.4973 + 8701TIP3 H181495 4.106 7.734 9.809 -2.5653 1.1409 -1.3115 + 8701TIP3 H281496 4.033 7.670 9.693 1.0623 -2.1652 -1.9718 + 8702TIP3 OH281497 11.520 7.748 11.381 0.3003 -0.5063 0.2028 + 8702TIP3 H181498 11.529 7.838 11.412 0.6275 -0.1617 -0.8457 + 8702TIP3 H281499 11.607 7.725 11.348 0.1329 -1.0904 0.1552 + 8703TIP3 OH281500 1.560 7.317 8.827 0.1130 -0.2469 -0.2917 + 8703TIP3 H181501 1.567 7.224 8.803 -1.5794 -0.6327 0.5827 + 8703TIP3 H281502 1.516 7.317 8.911 0.6366 1.3548 0.0245 + 8704TIP3 OH281503 11.261 5.050 8.364 -0.1251 0.3465 -0.3344 + 8704TIP3 H181504 11.189 4.993 8.388 1.2967 -1.8980 -1.1020 + 8704TIP3 H281505 11.319 5.050 8.441 -0.2190 0.9893 -0.2513 + 8705TIP3 OH281506 11.004 9.754 10.754 0.1267 0.1002 -0.2313 + 8705TIP3 H181507 10.912 9.772 10.771 0.2129 0.0267 0.3495 + 8705TIP3 H281508 11.005 9.668 10.711 -0.0140 -0.3992 0.7302 + 8706TIP3 OH281509 9.886 11.171 10.457 0.6797 0.2242 -0.2937 + 8706TIP3 H181510 9.918 11.124 10.534 -2.9898 -2.3882 -0.0986 + 8706TIP3 H281511 9.918 11.120 10.383 -0.8036 -0.9187 -0.1880 + 8707TIP3 OH281512 2.103 6.162 10.308 -0.1922 0.1487 -0.2485 + 8707TIP3 H181513 2.042 6.235 10.299 -0.5813 -0.2272 -0.7391 + 8707TIP3 H281514 2.062 6.091 10.259 0.5211 -0.1852 -0.3735 + 8708TIP3 OH281515 0.770 8.494 15.102 -0.4916 0.0286 -0.3905 + 8708TIP3 H181516 0.707 8.553 15.143 -1.2464 1.4327 -3.2996 + 8708TIP3 H281517 0.717 8.420 15.071 0.1028 -1.1375 1.2537 + 8709TIP3 OH281518 0.972 1.797 8.502 -0.7455 0.4424 0.3662 + 8709TIP3 H181519 0.996 1.876 8.550 2.8012 -1.9561 3.1091 + 8709TIP3 H281520 1.008 1.810 8.415 0.3840 1.6130 0.9629 + 8710TIP3 OH281521 9.240 7.078 8.899 -0.2942 0.2452 -0.0313 + 8710TIP3 H181522 9.332 7.104 8.890 -0.3719 0.0967 -1.5682 + 8710TIP3 H281523 9.235 6.994 8.853 -1.0934 -0.0354 0.5401 + 8711TIP3 OH281524 11.465 9.490 11.821 -0.4315 0.0472 0.0969 + 8711TIP3 H181525 11.416 9.564 11.785 1.0119 1.1546 0.3104 + 8711TIP3 H281526 11.556 9.521 11.826 -0.1051 -1.0337 2.0566 + 8712TIP3 OH281527 8.130 11.384 14.841 0.0698 0.1361 0.0844 + 8712TIP3 H181528 8.159 11.315 14.782 -1.2569 -0.4553 0.0803 + 8712TIP3 H281529 8.149 11.351 14.928 0.4882 0.2786 0.0502 + 8713TIP3 OH281530 11.367 1.977 15.638 0.3385 -0.2230 -0.5990 + 8713TIP3 H181531 11.317 2.055 15.661 -2.0870 -1.6559 -0.7264 + 8713TIP3 H281532 11.363 1.922 15.717 2.4719 -0.0520 -0.3194 + 8714TIP3 OH281533 10.569 9.391 10.502 0.0446 -0.1401 -0.2438 + 8714TIP3 H181534 10.558 9.410 10.409 0.7986 0.7494 -0.1654 + 8714TIP3 H281535 10.480 9.391 10.538 -0.4499 -2.4666 -1.3011 + 8715TIP3 OH281536 7.857 3.013 12.074 0.3796 -0.3791 0.2405 + 8715TIP3 H181537 7.823 2.927 12.050 1.1129 -1.1074 1.6423 + 8715TIP3 H281538 7.913 2.996 12.150 -0.5563 1.5206 1.4500 + 8716TIP3 OH281539 0.991 8.239 12.109 0.4541 0.6787 -0.6035 + 8716TIP3 H181540 0.950 8.254 12.024 -0.0145 1.9438 -0.1778 + 8716TIP3 H281541 0.927 8.270 12.172 1.2151 0.7118 0.1721 + 8717TIP3 OH281542 8.042 1.981 12.325 0.1872 0.0978 0.3491 + 8717TIP3 H181543 8.037 1.916 12.396 3.6365 -2.7916 -1.6729 + 8717TIP3 H281544 8.128 2.021 12.336 -0.4725 1.8282 -0.5189 + 8718TIP3 OH281545 10.478 6.777 13.782 -0.2552 0.1092 0.1616 + 8718TIP3 H181546 10.403 6.815 13.827 -0.8543 3.0541 -2.9240 + 8718TIP3 H281547 10.448 6.763 13.692 3.0422 2.5924 -1.5539 + 8719TIP3 OH281548 7.798 0.311 16.117 -0.1963 -0.3611 0.9136 + 8719TIP3 H181549 7.881 0.317 16.165 -0.6613 -0.0396 1.7063 + 8719TIP3 H281550 7.814 0.247 16.048 0.4856 -0.8504 1.5191 + 8720TIP3 OH281551 10.939 3.209 14.246 0.6177 0.1463 -0.8696 + 8720TIP3 H181552 10.945 3.183 14.154 0.1371 1.7266 -1.3925 + 8720TIP3 H281553 10.960 3.303 14.245 0.7001 0.1642 0.6527 + 8721TIP3 OH281554 6.189 10.590 13.807 0.4090 0.2694 0.0188 + 8721TIP3 H181555 6.175 10.650 13.733 2.2489 0.2439 -0.3941 + 8721TIP3 H281556 6.101 10.559 13.829 -0.1911 0.1652 -2.2519 + 8722TIP3 OH281557 0.797 5.252 13.056 -0.1102 0.4175 0.3873 + 8722TIP3 H181558 0.855 5.246 12.980 0.8935 0.0998 1.1462 + 8722TIP3 H281559 0.755 5.338 13.047 -0.2125 0.2686 -0.6591 + 8723TIP3 OH281560 0.299 2.066 10.595 -0.1650 -0.2371 0.5376 + 8723TIP3 H181561 0.323 2.117 10.672 -2.2986 2.2581 -0.3169 + 8723TIP3 H281562 0.225 2.012 10.623 -0.8145 0.5238 0.2987 + 8724TIP3 OH281563 5.516 0.184 12.574 -0.4769 0.2169 -0.0361 + 8724TIP3 H181564 5.435 0.192 12.522 -0.8608 0.8907 0.6443 + 8724TIP3 H281565 5.585 0.169 12.509 -1.3977 -2.4333 -0.5203 + 8725TIP3 OH281566 2.827 10.142 16.120 -0.3333 -0.1482 -0.5300 + 8725TIP3 H181567 2.785 10.113 16.039 -1.7275 -1.4516 0.5983 + 8725TIP3 H281568 2.761 10.197 16.163 -0.5862 -1.4745 0.8447 + 8726TIP3 OH281569 5.390 6.039 14.569 -0.2223 0.7969 0.0972 + 8726TIP3 H181570 5.389 6.038 14.665 2.3901 1.7917 0.2106 + 8726TIP3 H281571 5.398 6.132 14.547 -0.4980 0.5503 -1.0985 + 8727TIP3 OH281572 9.849 7.326 7.888 -0.7380 0.1511 -0.0769 + 8727TIP3 H181573 9.834 7.269 7.813 0.0303 0.5684 -0.5574 + 8727TIP3 H281574 9.774 7.310 7.946 -2.0124 0.7492 -1.4980 + 8728TIP3 OH281575 7.542 6.053 12.507 -0.2185 0.8688 0.2414 + 8728TIP3 H181576 7.592 6.101 12.440 1.9689 -0.0749 1.0937 + 8728TIP3 H281577 7.536 6.114 12.581 -0.5886 1.0845 0.0354 + 8729TIP3 OH281578 1.027 6.233 9.620 0.5021 0.0005 0.0697 + 8729TIP3 H181579 0.933 6.222 9.606 0.6794 0.4752 -1.7040 + 8729TIP3 H281580 1.035 6.262 9.711 -0.9522 -1.1580 0.6100 + 8730TIP3 OH281581 9.746 7.191 10.189 -0.3978 -0.1566 -0.2594 + 8730TIP3 H181582 9.772 7.254 10.122 -1.7393 0.6612 -0.0518 + 8730TIP3 H281583 9.827 7.144 10.211 0.3004 0.3864 -1.5687 + 8731TIP3 OH281584 8.389 9.679 12.924 0.1018 -1.0814 -0.6895 + 8731TIP3 H181585 8.401 9.585 12.936 0.2324 -0.8954 0.8583 + 8731TIP3 H281586 8.314 9.702 12.979 -0.8495 -0.4993 -2.1768 + 8732TIP3 OH281587 11.558 3.658 10.194 -1.0738 -0.4277 0.6890 + 8732TIP3 H181588 11.603 3.669 10.277 0.6621 -1.9151 0.0036 + 8732TIP3 H281589 11.553 3.747 10.157 2.5379 -0.2674 0.2246 + 8733TIP3 OH281590 5.350 4.938 12.240 0.2235 0.1744 0.3985 + 8733TIP3 H181591 5.270 4.913 12.286 2.0052 -2.8834 2.1924 + 8733TIP3 H281592 5.388 5.008 12.295 0.7306 -1.2173 1.9041 + 8734TIP3 OH281593 9.995 3.218 8.608 -0.1767 -0.3790 0.5315 + 8734TIP3 H181594 10.045 3.299 8.601 -0.7046 -0.1744 -1.1973 + 8734TIP3 H281595 9.919 3.242 8.661 -0.7261 0.4841 -0.6023 + 8735TIP3 OH281596 11.466 1.930 15.282 0.2436 -0.1794 -0.3057 + 8735TIP3 H181597 11.463 2.009 15.337 1.9339 0.7375 -1.4468 + 8735TIP3 H281598 11.529 1.873 15.326 -1.8223 -1.4754 1.1506 + 8736TIP3 OH281599 0.271 0.080 13.410 0.2028 0.4186 0.1991 + 8736TIP3 H181600 0.352 0.088 13.359 0.3461 -1.0612 0.1491 + 8736TIP3 H281601 0.288 0.130 13.490 0.4909 1.5936 -0.5785 + 8737TIP3 OH281602 1.220 8.774 11.304 -0.1769 -0.1611 0.3253 + 8737TIP3 H181603 1.139 8.798 11.258 -0.1747 -1.9936 -0.7269 + 8737TIP3 H281604 1.286 8.833 11.270 -0.3148 -1.0568 -1.6405 + 8738TIP3 OH281605 6.584 9.743 12.305 0.2610 0.1774 0.1953 + 8738TIP3 H181606 6.619 9.655 12.320 1.6219 0.2530 -2.1657 + 8738TIP3 H281607 6.658 9.801 12.320 -0.3693 0.8487 0.7352 + 8739TIP3 OH281608 0.826 6.604 8.203 -0.3719 -0.2009 0.6197 + 8739TIP3 H181609 0.897 6.632 8.145 0.8673 -0.4892 1.9255 + 8739TIP3 H281610 0.760 6.567 8.144 -0.2782 1.7270 -0.7900 + 8740TIP3 OH281611 10.613 1.272 12.468 -0.0242 0.0003 -0.0733 + 8740TIP3 H181612 10.667 1.263 12.389 0.5028 1.6835 0.0593 + 8740TIP3 H281613 10.677 1.286 12.538 -0.5291 -0.7556 0.5581 + 8741TIP3 OH281614 2.821 0.064 9.203 -0.0607 0.7290 0.0353 + 8741TIP3 H181615 2.781 0.116 9.133 -1.1440 0.9990 0.8237 + 8741TIP3 H281616 2.769 0.085 9.281 0.9671 0.2574 0.8789 + 8742TIP3 OH281617 5.445 5.164 9.593 -0.5819 0.4829 -0.3071 + 8742TIP3 H181618 5.473 5.114 9.669 0.2806 0.3326 -0.7108 + 8742TIP3 H281619 5.378 5.109 9.551 0.5957 -0.5178 -0.9332 + 8743TIP3 OH281620 4.597 5.886 13.090 0.2895 0.0429 -0.1166 + 8743TIP3 H181621 4.534 5.935 13.143 -0.7467 -2.4250 1.0948 + 8743TIP3 H281622 4.544 5.839 13.026 1.2859 0.7123 -1.4819 + 8744TIP3 OH281623 10.695 3.100 9.734 -0.2390 -0.1696 0.0636 + 8744TIP3 H181624 10.675 3.139 9.819 1.7044 -1.1691 1.0459 + 8744TIP3 H281625 10.694 3.006 9.750 -1.1499 -0.4543 -1.3797 + 8745TIP3 OH281626 1.037 6.635 10.977 0.4497 -0.0122 -0.0937 + 8745TIP3 H181627 1.110 6.663 10.923 0.0123 1.0843 -0.1441 + 8745TIP3 H281628 0.960 6.642 10.920 0.1727 -0.1977 0.2481 + 8746TIP3 OH281629 4.581 4.360 9.289 0.7290 -0.5460 -0.5124 + 8746TIP3 H181630 4.547 4.283 9.243 -0.1380 -0.2504 -0.3889 + 8746TIP3 H281631 4.547 4.352 9.378 0.1840 0.2505 -0.6398 + 8747TIP3 OH281632 8.612 4.960 14.061 -0.3658 -0.1450 0.1820 + 8747TIP3 H181633 8.617 4.868 14.089 0.2782 -0.0861 0.2794 + 8747TIP3 H281634 8.699 4.979 14.026 -0.6160 0.3180 -0.1931 + 8748TIP3 OH281635 5.735 11.298 18.547 0.2989 0.4638 -0.1310 + 8748TIP3 H181636 5.644 11.285 18.575 0.9278 -2.8031 0.7899 + 8748TIP3 H281637 5.730 11.305 18.452 -0.9660 1.0354 -0.0426 + 8749TIP3 OH281638 7.850 9.900 14.375 0.5450 -0.4439 -0.0722 + 8749TIP3 H181639 7.858 9.938 14.287 -1.7681 -0.7758 -0.4911 + 8749TIP3 H281640 7.937 9.864 14.393 1.2677 0.1983 -1.9459 + 8750TIP3 OH281641 11.345 6.186 13.227 0.4362 0.3455 0.6155 + 8750TIP3 H181642 11.263 6.193 13.277 1.1553 -1.5664 2.1764 + 8750TIP3 H281643 11.323 6.222 13.141 -1.7448 0.8458 1.3045 + 8751TIP3 OH281644 7.849 7.937 14.262 -0.0492 0.1659 0.0450 + 8751TIP3 H181645 7.784 7.893 14.208 0.3658 -0.1040 -0.2383 + 8751TIP3 H281646 7.895 7.995 14.201 -1.3043 1.8224 0.6148 + 8752TIP3 OH281647 5.876 4.172 14.224 -0.1974 1.0649 -0.0890 + 8752TIP3 H181648 5.901 4.080 14.215 -0.1798 1.0791 -0.1813 + 8752TIP3 H281649 5.942 4.209 14.284 -0.9419 0.7153 0.9773 + 8753TIP3 OH281650 8.314 9.744 15.431 0.4264 0.1387 0.7527 + 8753TIP3 H181651 8.313 9.839 15.422 -0.0649 0.3197 2.4490 + 8753TIP3 H281652 8.287 9.712 15.345 2.2911 1.4524 -0.4077 + 8754TIP3 OH281653 4.593 10.700 15.725 -0.0175 -0.4861 0.3565 + 8754TIP3 H181654 4.658 10.659 15.782 0.6368 -0.8250 -0.6023 + 8754TIP3 H281655 4.521 10.723 15.783 1.7218 1.6284 1.8097 + 8755TIP3 OH281656 10.513 7.232 9.317 0.0231 0.1505 -0.1326 + 8755TIP3 H181657 10.446 7.184 9.269 -0.8175 0.5896 0.5602 + 8755TIP3 H281658 10.467 7.266 9.394 1.5485 -1.4333 1.5664 + 8756TIP3 OH281659 5.896 6.966 10.107 -0.0632 -0.0202 0.6164 + 8756TIP3 H181660 5.894 6.892 10.046 0.4178 0.5422 -0.0916 + 8756TIP3 H281661 5.823 7.021 10.080 0.7338 0.7207 -0.1002 + 8757TIP3 OH281662 0.068 7.436 11.182 0.0707 -0.4585 1.0390 + 8757TIP3 H181663 0.081 7.347 11.217 1.3931 -1.2725 -1.2917 + 8757TIP3 H281664 -0.024 7.439 11.157 0.1177 -1.3650 0.7187 + 8758TIP3 OH281665 10.124 1.638 12.124 -0.0089 0.7390 -0.2075 + 8758TIP3 H181666 10.039 1.683 12.126 -0.3084 0.2177 -0.9178 + 8758TIP3 H281667 10.110 1.558 12.174 -0.1961 0.2289 -1.0519 + 8759TIP3 OH281668 4.443 10.055 11.071 0.0180 0.3373 -0.4636 + 8759TIP3 H181669 4.355 10.086 11.053 0.1622 0.9648 -0.1287 + 8759TIP3 H281670 4.440 10.026 11.162 0.5414 1.8250 0.0517 + 8760TIP3 OH281671 0.066 6.711 7.991 0.3505 -0.2077 0.2465 + 8760TIP3 H181672 0.034 6.765 7.920 0.7580 -0.3289 -0.0343 + 8760TIP3 H281673 -0.003 6.714 8.057 -0.7478 -1.3811 -0.8038 + 8761TIP3 OH281674 5.222 3.818 11.279 -0.5072 0.2637 0.3324 + 8761TIP3 H181675 5.207 3.899 11.328 -0.7042 0.4338 -0.0028 + 8761TIP3 H281676 5.312 3.825 11.248 -0.5198 0.3524 0.3143 + 8762TIP3 OH281677 8.154 0.733 14.340 0.1563 -0.2917 -0.0148 + 8762TIP3 H181678 8.094 0.663 14.363 0.9833 -0.7583 0.7945 + 8762TIP3 H281679 8.240 0.702 14.371 0.8933 0.1698 -1.4890 + 8763TIP3 OH281680 3.070 1.232 9.183 0.9645 -0.0989 0.4507 + 8763TIP3 H181681 3.080 1.210 9.091 -2.0142 1.1066 -0.3051 + 8763TIP3 H281682 3.055 1.327 9.183 -0.0805 -0.2226 2.0283 + 8764TIP3 OH281683 10.807 1.715 12.165 0.1269 0.7831 -0.1961 + 8764TIP3 H181684 10.773 1.661 12.237 -1.7128 -0.0244 -1.5996 + 8764TIP3 H281685 10.821 1.653 12.094 0.7596 1.7532 -0.9266 + 8765TIP3 OH281686 1.128 11.707 14.627 -0.2266 -0.1178 -0.0628 + 8765TIP3 H181687 1.202 11.712 14.687 -0.2794 -0.1707 0.0057 + 8765TIP3 H281688 1.111 11.614 14.615 -0.6097 -0.1027 0.3212 + 8766TIP3 OH281689 7.948 8.362 9.116 0.0500 -0.1371 0.5878 + 8766TIP3 H181690 7.952 8.443 9.168 -0.8850 0.6777 -0.5677 + 8766TIP3 H281691 7.880 8.309 9.157 -0.9553 0.6688 0.0091 + 8767TIP3 OH281692 4.079 4.011 11.826 0.0394 -0.2445 -0.6014 + 8767TIP3 H181693 4.072 3.981 11.916 1.0606 -0.0770 -0.4578 + 8767TIP3 H281694 4.163 3.976 11.795 0.9749 1.8631 -0.6288 + 8768TIP3 OH281695 0.102 4.467 12.388 -0.6632 0.0684 -0.1040 + 8768TIP3 H181696 0.154 4.434 12.460 -1.7526 0.6592 0.9889 + 8768TIP3 H281697 0.131 4.417 12.312 0.5396 -0.5268 0.7267 + 8769TIP3 OH281698 6.481 2.303 8.611 -0.0578 0.7487 -0.3705 + 8769TIP3 H181699 6.465 2.304 8.705 0.1121 -0.0946 -0.3250 + 8769TIP3 H281700 6.510 2.213 8.592 -0.9258 0.6584 -1.3589 + 8770TIP3 OH281701 7.452 0.363 11.573 0.1737 0.2370 -0.1307 + 8770TIP3 H181702 7.385 0.299 11.598 -0.3931 0.8852 0.0314 + 8770TIP3 H281703 7.491 0.326 11.494 -0.7547 0.1119 -0.5428 + 8771TIP3 OH281704 9.173 4.052 10.095 -0.6564 0.3195 0.0312 + 8771TIP3 H181705 9.194 4.060 10.002 -2.0147 1.9359 -0.1776 + 8771TIP3 H281706 9.237 3.990 10.129 0.0617 -0.0599 -1.9137 + 8772TIP3 OH281707 2.528 9.922 14.684 -0.3238 -0.2752 -0.5873 + 8772TIP3 H181708 2.480 9.916 14.602 0.4666 -1.5537 -0.9871 + 8772TIP3 H281709 2.542 9.831 14.710 1.9926 0.0136 -0.5848 + 8773TIP3 OH281710 -0.021 4.001 14.319 0.2620 -0.1309 0.9915 + 8773TIP3 H181711 0.073 4.003 14.338 0.1280 -1.1375 1.8704 + 8773TIP3 H281712 -0.038 4.083 14.271 1.3418 0.7038 1.9696 + 8774TIP3 OH281713 11.057 1.381 13.178 0.1301 -0.1855 0.3385 + 8774TIP3 H181714 11.139 1.368 13.227 1.3265 4.3413 -0.0199 + 8774TIP3 H281715 10.994 1.407 13.245 0.8938 2.7652 0.0508 + 8775TIP3 OH281716 7.188 4.560 14.014 -0.5464 0.9712 -0.6037 + 8775TIP3 H181717 7.175 4.477 14.059 0.2776 -0.3932 -2.7530 + 8775TIP3 H281718 7.100 4.596 14.004 -0.8963 0.4842 0.5245 + 8776TIP3 OH281719 5.765 4.407 8.990 -0.1548 -0.3401 0.0030 + 8776TIP3 H181720 5.748 4.490 8.945 -0.9258 -1.0003 -0.9772 + 8776TIP3 H281721 5.857 4.389 8.972 -0.2723 -0.2416 -0.7604 + 8777TIP3 OH281722 1.404 2.268 7.842 0.7253 -0.1687 0.2378 + 8777TIP3 H181723 1.356 2.220 7.775 -0.3664 -0.5926 1.2924 + 8777TIP3 H281724 1.495 2.265 7.813 0.1299 0.8613 -1.9406 + 8778TIP3 OH281725 6.984 4.617 10.891 -0.6755 -0.1397 -0.1661 + 8778TIP3 H181726 7.024 4.619 10.804 -0.0720 -0.9786 0.0835 + 8778TIP3 H281727 6.903 4.568 10.878 -1.0737 0.5812 -0.4452 + 8779TIP3 OH281728 0.376 9.175 14.157 0.2038 -0.1313 -0.0296 + 8779TIP3 H181729 0.349 9.083 14.147 -1.6262 0.0962 2.0076 + 8779TIP3 H281730 0.307 9.225 14.115 1.1694 0.3658 -1.0848 + 8780TIP3 OH281731 1.055 11.444 14.595 -0.5810 -0.0559 -0.4263 + 8780TIP3 H181732 1.079 11.405 14.679 -1.3162 1.2845 0.4457 + 8780TIP3 H281733 0.963 11.422 14.583 -0.0004 -1.9550 -1.9105 + 8781TIP3 OH281734 3.465 11.352 13.048 0.3004 0.6196 -0.2954 + 8781TIP3 H181735 3.377 11.321 13.027 0.1083 0.5524 0.5416 + 8781TIP3 H281736 3.456 11.447 13.056 0.3664 0.6418 -0.5011 + 8782TIP3 OH281737 7.781 4.621 14.290 0.0530 -0.5327 0.4301 + 8782TIP3 H181738 7.861 4.591 14.333 0.8210 0.3701 -0.3190 + 8782TIP3 H281739 7.799 4.712 14.265 -1.3233 -0.2051 0.5262 + 8783TIP3 OH281740 4.243 7.662 12.860 0.9995 -0.2258 0.3912 + 8783TIP3 H181741 4.256 7.584 12.915 0.5510 0.9119 2.1915 + 8783TIP3 H281742 4.300 7.728 12.899 -0.0499 0.8930 0.0765 + 8784TIP3 OH281743 0.502 10.861 13.430 -0.5031 0.3885 -0.3707 + 8784TIP3 H181744 0.480 10.883 13.340 1.3799 0.0940 -0.9366 + 8784TIP3 H281745 0.524 10.944 13.471 1.3945 0.2268 -1.0036 + 8785TIP3 OH281746 4.737 10.622 12.841 -0.3185 -0.5895 0.1552 + 8785TIP3 H181747 4.654 10.633 12.794 0.1534 1.8059 -0.2548 + 8785TIP3 H281748 4.714 10.572 12.919 -1.7654 -1.6801 -0.9046 + 8786TIP3 OH281749 3.471 2.984 10.528 0.6876 0.1251 0.4181 + 8786TIP3 H181750 3.531 3.001 10.455 1.0580 -2.4461 0.0205 + 8786TIP3 H281751 3.529 2.971 10.604 0.4460 0.4461 0.6600 + 8787TIP3 OH281752 5.525 -0.019 13.163 0.1641 0.1821 0.6518 + 8787TIP3 H181753 5.437 0.019 13.164 0.9773 2.1722 1.2903 + 8787TIP3 H281754 5.583 0.055 13.141 1.7935 -0.8020 1.4560 + 8788TIP3 OH281755 10.691 7.619 12.804 -0.0054 -0.7556 0.4784 + 8788TIP3 H181756 10.652 7.703 12.779 1.5910 -0.2836 -0.6209 + 8788TIP3 H281757 10.617 7.561 12.819 -1.1168 0.3711 -0.4721 + 8789TIP3 OH281758 10.625 6.056 7.343 -0.2851 0.4331 0.8285 + 8789TIP3 H181759 10.556 6.007 7.386 -1.0416 -0.8850 -1.6921 + 8789TIP3 H281760 10.580 6.133 7.307 -0.0547 0.5355 0.7591 + 8790TIP3 OH281761 8.604 10.526 11.465 -0.3828 -1.0200 0.5310 + 8790TIP3 H181762 8.668 10.504 11.533 0.2586 2.2590 1.1544 + 8790TIP3 H281763 8.653 10.579 11.403 -2.2741 1.1076 0.7228 + 8791TIP3 OH281764 8.206 0.252 10.513 -0.0692 0.3965 0.3740 + 8791TIP3 H181765 8.160 0.180 10.471 0.1738 0.2916 0.2862 + 8791TIP3 H281766 8.152 0.274 10.590 -0.5053 0.5837 0.0161 + 8792TIP3 OH281767 4.685 2.230 13.462 -0.3725 -0.0259 -0.7342 + 8792TIP3 H181768 4.734 2.283 13.525 -0.1599 -0.1213 -0.8185 + 8792TIP3 H281769 4.629 2.293 13.416 -2.4688 -0.2509 1.2961 + 8793TIP3 OH281770 11.533 10.302 9.508 0.7186 0.0254 0.2665 + 8793TIP3 H181771 11.500 10.326 9.421 -0.5260 0.2691 0.7972 + 8793TIP3 H281772 11.574 10.383 9.540 0.7277 0.0810 0.1206 + 8794TIP3 OH281773 11.270 4.415 11.199 -0.3482 0.0696 0.1168 + 8794TIP3 H181774 11.176 4.398 11.195 -0.3001 -0.0595 -2.4757 + 8794TIP3 H281775 11.310 4.334 11.167 0.6461 0.1850 1.0253 + 8795TIP3 OH281776 7.481 1.831 15.875 0.3170 0.6129 -0.1062 + 8795TIP3 H181777 7.527 1.752 15.845 0.2236 0.4642 0.1394 + 8795TIP3 H281778 7.388 1.808 15.867 0.2673 -0.1398 2.1265 + 8796TIP3 OH281779 11.579 11.627 14.245 0.4791 -0.4334 0.0518 + 8796TIP3 H181780 11.544 11.713 14.268 -0.9662 -1.6597 2.8619 + 8796TIP3 H281781 11.502 11.576 14.219 1.0385 -1.4314 0.2970 + 8797TIP3 OH281782 7.618 2.046 15.825 0.6005 -0.3951 0.1392 + 8797TIP3 H181783 7.561 2.060 15.748 -0.8727 -0.3268 1.2003 + 8797TIP3 H281784 7.582 1.967 15.866 0.1927 0.6075 1.7620 + 8798TIP3 OH281785 7.344 7.813 12.357 -0.0907 0.0976 0.0381 + 8798TIP3 H181786 7.344 7.884 12.293 0.5027 0.8742 0.8737 + 8798TIP3 H281787 7.433 7.811 12.392 -0.5051 -0.0288 1.1367 + 8799TIP3 OH281788 6.852 7.469 8.899 -0.0172 0.0352 -0.2701 + 8799TIP3 H181789 6.784 7.443 8.960 0.4371 -1.4591 -0.3588 + 8799TIP3 H281790 6.824 7.433 8.815 -0.0667 1.0761 -0.7106 + 8800TIP3 OH281791 2.936 9.517 13.088 -0.3228 0.0458 -0.4661 + 8800TIP3 H181792 2.963 9.508 13.180 -3.8926 1.7831 0.9241 + 8800TIP3 H281793 2.966 9.604 13.063 -1.4838 0.5740 -0.0747 + 8801TIP3 OH281794 10.315 2.357 10.610 0.3895 -0.0455 0.0444 + 8801TIP3 H181795 10.271 2.376 10.527 -0.0336 -1.8477 -0.1806 + 8801TIP3 H281796 10.253 2.384 10.677 0.5719 1.0589 -0.2138 + 8802TIP3 OH281797 5.444 5.007 13.303 0.0231 -0.3254 0.2956 + 8802TIP3 H181798 5.500 4.970 13.372 -1.4627 -1.4532 0.9578 + 8802TIP3 H281799 5.365 4.952 13.305 -0.3014 -0.0017 -1.9119 + 8803TIP3 OH281800 10.801 2.023 12.912 0.1136 0.3933 -0.4037 + 8803TIP3 H181801 10.881 2.010 12.963 -0.3086 -0.5393 0.0491 + 8803TIP3 H281802 10.781 2.116 12.922 1.8949 0.9657 -1.6847 + 8804TIP3 OH281803 9.816 4.781 14.270 0.3685 -0.0276 0.2176 + 8804TIP3 H181804 9.760 4.858 14.284 -1.4457 -1.2126 -0.1374 + 8804TIP3 H281805 9.863 4.799 14.189 -2.3019 -0.4620 -1.5741 + 8805TIP3 OH281806 6.504 4.581 12.965 0.0590 0.0285 0.5136 + 8805TIP3 H181807 6.478 4.521 13.036 1.1349 0.5924 1.4213 + 8805TIP3 H281808 6.538 4.524 12.897 1.6610 -0.3962 1.6197 + 8806TIP3 OH281809 0.216 3.047 12.182 -0.1423 0.5228 0.4673 + 8806TIP3 H181810 0.199 3.066 12.274 0.7778 -1.0624 1.0043 + 8806TIP3 H281811 0.140 2.996 12.154 -0.6318 1.3745 0.1970 + 8807TIP3 OH281812 3.356 10.839 12.906 0.1161 -0.2432 -0.1417 + 8807TIP3 H181813 3.275 10.873 12.945 -0.6278 0.2714 -2.0173 + 8807TIP3 H281814 3.340 10.744 12.899 0.1718 -0.3108 0.5730 + 8808TIP3 OH281815 11.690 10.491 9.702 0.0945 -0.0890 0.3595 + 8808TIP3 H181816 11.612 10.546 9.713 1.0112 1.4584 -0.4384 + 8808TIP3 H281817 11.739 10.503 9.783 0.3765 0.4155 0.1156 + 8809TIP3 OH281818 10.588 8.702 8.344 0.0435 -0.5305 0.6907 + 8809TIP3 H181819 10.669 8.672 8.303 0.3439 0.7212 0.3359 + 8809TIP3 H281820 10.563 8.779 8.293 -0.5226 0.0167 1.7861 + 8810TIP3 OH281821 5.923 3.578 11.870 -0.0026 -0.3496 0.2124 + 8810TIP3 H181822 5.904 3.618 11.955 -2.5345 0.0987 -0.4708 + 8810TIP3 H281823 5.967 3.495 11.891 -1.4572 -0.7191 2.0308 + 8811TIP3 OH281824 8.837 0.130 8.406 0.5967 0.2765 -0.1700 + 8811TIP3 H181825 8.857 0.219 8.376 2.8601 -0.3739 -0.8200 + 8811TIP3 H281826 8.741 0.127 8.408 0.4318 2.4115 -1.0731 + 8812TIP3 OH281827 11.483 7.275 14.747 -0.0787 0.5595 -0.2098 + 8812TIP3 H181828 11.439 7.295 14.664 1.4085 -0.8429 -1.4269 + 8812TIP3 H281829 11.494 7.180 14.745 -0.1769 0.4822 1.7157 + 8813TIP3 OH281830 0.780 10.761 14.308 0.1466 -0.0777 -0.2914 + 8813TIP3 H181831 0.703 10.814 14.290 0.2415 1.2699 2.7337 + 8813TIP3 H281832 0.747 10.672 14.317 -1.0134 0.4221 0.5550 + 8814TIP3 OH281833 8.470 8.202 7.864 0.2344 -0.3379 -0.0434 + 8814TIP3 H181834 8.521 8.137 7.912 0.7215 0.2439 0.2455 + 8814TIP3 H281835 8.530 8.275 7.850 -0.6953 0.7002 0.9981 + 8815TIP3 OH281836 6.252 8.394 16.466 -0.2482 0.3025 -0.4116 + 8815TIP3 H181837 6.221 8.305 16.452 -1.2172 0.7016 -0.8937 + 8815TIP3 H281838 6.181 8.450 16.434 0.1348 1.2513 0.3278 + 8816TIP3 OH281839 8.491 2.550 10.408 0.1744 -0.2040 -0.3408 + 8816TIP3 H181840 8.487 2.533 10.502 -1.7637 0.6440 -0.2144 + 8816TIP3 H281841 8.549 2.626 10.400 0.1470 -0.1213 0.2105 + 8817TIP3 OH281842 0.066 9.512 11.330 0.4630 -0.5969 0.9566 + 8817TIP3 H181843 0.138 9.479 11.384 0.0851 0.9530 2.4930 + 8817TIP3 H281844 0.016 9.569 11.388 1.0648 2.6765 -1.4050 + 8818TIP3 OH281845 3.939 1.102 11.616 -0.2074 1.0332 0.3571 + 8818TIP3 H181846 3.954 1.081 11.708 0.4279 -1.9854 -0.3556 + 8818TIP3 H281847 3.961 1.195 11.609 2.9578 0.6030 2.6113 + 8819TIP3 OH281848 4.726 0.171 8.521 -0.1092 -0.3386 -0.8578 + 8819TIP3 H181849 4.805 0.117 8.522 0.2795 0.1522 1.7243 + 8819TIP3 H281850 4.674 0.138 8.594 0.0913 2.6003 0.7593 + 8820TIP3 OH281851 2.148 7.874 15.067 0.5510 -0.1140 0.2882 + 8820TIP3 H181852 2.193 7.843 15.146 -1.2708 2.7070 2.6881 + 8820TIP3 H281853 2.193 7.956 15.045 -0.1760 0.1038 -0.4301 + 8821TIP3 OH281854 11.278 2.556 13.218 0.5242 0.2678 -0.4451 + 8821TIP3 H181855 11.315 2.468 13.224 -1.5801 -0.5959 2.8568 + 8821TIP3 H281856 11.354 2.614 13.218 1.9410 -1.4865 0.3802 + 8822TIP3 OH281857 2.431 11.466 13.283 0.9534 -0.0561 0.2167 + 8822TIP3 H181858 2.479 11.433 13.208 0.4098 0.3211 -0.3053 + 8822TIP3 H281859 2.395 11.550 13.253 -0.6444 -0.6658 0.3420 + 8823TIP3 OH281860 10.775 8.727 12.052 -0.0940 -0.3109 0.5919 + 8823TIP3 H181861 10.859 8.686 12.073 0.6983 1.2677 0.6757 + 8823TIP3 H281862 10.733 8.741 12.137 -0.3297 -0.8811 0.5671 + 8824TIP3 OH281863 8.086 2.327 10.209 0.4322 -0.5649 0.0710 + 8824TIP3 H181864 8.097 2.236 10.237 0.7468 -0.7021 -0.4734 + 8824TIP3 H281865 8.014 2.323 10.145 -0.3262 -0.2478 0.8872 + 8825TIP3 OH281866 2.792 7.744 13.033 -0.0931 0.1242 -0.9837 + 8825TIP3 H181867 2.747 7.821 13.069 -0.3701 -1.0983 1.5305 + 8825TIP3 H281868 2.859 7.780 12.975 -0.3047 2.2737 0.0077 + 8826TIP3 OH281869 9.241 4.414 8.623 0.7560 -0.2959 -0.2827 + 8826TIP3 H181870 9.227 4.499 8.581 1.8078 1.3644 2.4375 + 8826TIP3 H281871 9.333 4.414 8.648 0.3423 -1.3324 1.4810 + 8827TIP3 OH281872 2.418 7.877 14.631 0.0616 -0.5966 -0.6727 + 8827TIP3 H181873 2.350 7.815 14.605 -1.8996 1.0924 0.0911 + 8827TIP3 H281874 2.428 7.934 14.555 0.2536 -0.5338 -0.6009 + 8828TIP3 OH281875 5.375 10.232 12.775 0.1471 -0.3454 -0.3488 + 8828TIP3 H181876 5.386 10.138 12.792 -0.0316 -0.0986 1.3093 + 8828TIP3 H281877 5.368 10.271 12.862 0.8332 1.2943 -0.9935 + 8829TIP3 OH281878 2.783 8.539 12.483 -0.0797 1.2134 -0.9328 + 8829TIP3 H181879 2.708 8.544 12.424 -1.5226 -1.0945 0.5409 + 8829TIP3 H281880 2.814 8.448 12.474 0.2485 1.0816 1.1198 + 8830TIP3 OH281881 1.152 7.984 9.117 -1.0650 -0.2506 0.5350 + 8830TIP3 H181882 1.077 7.952 9.167 -0.6378 0.3761 1.6164 + 8830TIP3 H281883 1.227 7.971 9.176 -0.2165 -1.3599 -0.7177 + 8831TIP3 OH281884 10.586 6.748 8.211 0.4028 -0.1112 -0.7358 + 8831TIP3 H181885 10.590 6.731 8.305 -2.2840 2.1298 -0.0711 + 8831TIP3 H281886 10.579 6.662 8.171 0.7265 -1.0803 1.2007 + 8832TIP3 OH281887 6.594 6.153 11.475 -0.2229 -0.7225 -0.4736 + 8832TIP3 H181888 6.581 6.142 11.381 -1.2717 -1.0678 -0.2960 + 8832TIP3 H281889 6.632 6.070 11.504 0.2862 -0.5447 -0.6135 + 8833TIP3 OH281890 10.351 2.776 10.848 0.3195 -0.1050 0.1894 + 8833TIP3 H181891 10.429 2.807 10.801 0.7609 -1.8408 -0.2708 + 8833TIP3 H281892 10.278 2.808 10.796 0.7681 -0.0685 -0.4335 + 8834TIP3 OH281893 8.950 1.424 14.103 0.2197 -0.0590 -0.2906 + 8834TIP3 H181894 8.980 1.333 14.107 0.2865 -0.1064 -1.4184 + 8834TIP3 H281895 9.003 1.464 14.034 0.2834 0.8772 0.2866 + 8835TIP3 OH281896 9.795 8.174 12.078 0.2888 -0.1862 0.3389 + 8835TIP3 H181897 9.796 8.254 12.130 0.4402 -0.9626 1.5550 + 8835TIP3 H281898 9.702 8.152 12.070 0.2427 0.1313 -0.0457 + 8836TIP3 OH281899 8.563 10.696 9.451 -0.5561 -0.2134 0.2297 + 8836TIP3 H181900 8.468 10.704 9.456 -0.5277 -0.7220 1.9557 + 8836TIP3 H281901 8.590 10.671 9.539 1.2206 0.2688 -0.1424 + 8837TIP3 OH281902 0.120 0.570 12.361 -0.3681 -0.3332 0.3616 + 8837TIP3 H181903 0.214 0.562 12.378 -0.4731 -1.5892 0.4517 + 8837TIP3 H281904 0.101 0.663 12.376 0.9033 -0.0014 0.0678 + 8838TIP3 OH281905 6.560 1.099 14.807 0.1023 -0.5411 0.0133 + 8838TIP3 H181906 6.640 1.076 14.854 0.1314 -0.5111 -0.0220 + 8838TIP3 H281907 6.512 1.017 14.800 -0.6535 -0.2612 1.5160 + 8839TIP3 OH281908 3.700 11.358 16.130 -0.6225 0.5078 -0.0876 + 8839TIP3 H181909 3.703 11.283 16.189 -2.4215 0.1244 -0.4273 + 8839TIP3 H281910 3.738 11.430 16.180 -1.4097 0.0128 1.2801 + 8840TIP3 OH281911 1.132 3.426 8.894 0.1124 -0.3312 -0.5594 + 8840TIP3 H181912 1.145 3.374 8.974 -1.8691 0.0439 0.0660 + 8840TIP3 H281913 1.145 3.517 8.922 0.4197 -0.2710 -0.8997 + 8841TIP3 OH281914 1.512 8.896 11.641 -0.3468 -0.0150 0.1994 + 8841TIP3 H181915 1.466 8.813 11.656 0.7388 -0.7316 -0.3460 + 8841TIP3 H281916 1.490 8.919 11.551 0.5222 -0.4814 -0.1424 + 8842TIP3 OH281917 0.960 8.626 11.167 -0.6775 0.0353 0.0937 + 8842TIP3 H181918 0.953 8.720 11.150 1.1999 0.0961 -0.6031 + 8842TIP3 H281919 0.885 8.606 11.223 -1.4023 1.8373 -0.1596 + 8843TIP3 OH281920 10.561 11.656 13.771 -0.5481 0.3236 0.1010 + 8843TIP3 H181921 10.504 11.682 13.699 -0.4410 3.3595 0.9645 + 8843TIP3 H281922 10.648 11.686 13.745 0.0268 -1.0423 0.3532 + 8844TIP3 OH281923 10.351 7.717 12.684 0.0742 -0.5998 0.7258 + 8844TIP3 H181924 10.356 7.624 12.664 0.8363 -0.3269 -0.4580 + 8844TIP3 H281925 10.417 7.757 12.628 -1.8400 0.9136 -0.6112 + 8845TIP3 OH281926 9.716 8.430 8.190 -0.1282 -0.8205 -0.4489 + 8845TIP3 H181927 9.645 8.427 8.126 -0.2206 -0.6215 -0.3550 + 8845TIP3 H281928 9.677 8.398 8.271 0.3024 -2.2969 -0.7749 + 8846TIP3 OH281929 2.307 9.192 13.983 -0.2515 -0.2943 -0.2346 + 8846TIP3 H181930 2.400 9.179 14.002 -0.2399 0.8778 0.6701 + 8846TIP3 H281931 2.295 9.287 13.989 -1.2593 -0.3067 -1.5739 + 8847TIP3 OH281932 10.214 4.131 11.141 -0.1680 0.0398 -0.2075 + 8847TIP3 H181933 10.235 4.040 11.120 1.6367 0.5421 -0.8393 + 8847TIP3 H281934 10.119 4.136 11.139 -0.3297 -1.9736 0.4972 + 8848TIP3 OH281935 6.000 7.148 15.040 0.0078 -0.5345 -0.1005 + 8848TIP3 H181936 6.037 7.222 14.991 1.5825 -0.6385 0.8656 + 8848TIP3 H281937 5.991 7.079 14.974 -3.5077 1.0108 -1.5404 + 8849TIP3 OH281938 0.423 9.065 8.314 -0.2288 0.0196 0.1948 + 8849TIP3 H181939 0.348 9.104 8.360 0.1952 -1.1319 1.9778 + 8849TIP3 H281940 0.499 9.094 8.364 0.4667 0.5004 -1.1106 + 8850TIP3 OH281941 6.741 5.313 8.485 -0.4720 -0.2731 0.1284 + 8850TIP3 H181942 6.649 5.297 8.504 -0.8061 0.4460 -0.8079 + 8850TIP3 H281943 6.750 5.295 8.392 0.1963 0.2353 0.0848 + 8851TIP3 OH281944 11.497 4.142 13.920 0.5838 -0.0957 -0.2656 + 8851TIP3 H181945 11.575 4.193 13.943 1.2972 -1.2450 -0.0447 + 8851TIP3 H281946 11.514 4.055 13.956 -1.1198 -0.1989 0.3888 + 8852TIP3 OH281947 9.240 0.504 14.284 -0.1090 -0.4158 -0.0703 + 8852TIP3 H181948 9.280 0.443 14.346 -0.1560 -1.7670 -1.3172 + 8852TIP3 H281949 9.284 0.487 14.201 0.9955 2.3706 -0.1748 + 8853TIP3 OH281950 9.016 1.733 11.634 0.2422 0.3621 0.0686 + 8853TIP3 H181951 9.076 1.806 11.649 0.4150 0.1763 0.2796 + 8853TIP3 H281952 9.061 1.657 11.670 -0.9463 0.5437 2.0967 + 8854TIP3 OH281953 4.374 8.247 13.959 -0.2647 0.0569 0.2424 + 8854TIP3 H181954 4.440 8.231 14.026 0.8567 -0.0788 -0.8525 + 8854TIP3 H281955 4.400 8.330 13.919 0.0573 -0.6611 -1.1095 + 8855TIP3 OH281956 4.019 3.757 8.505 -0.0501 0.5931 -0.0003 + 8855TIP3 H181957 3.981 3.701 8.573 0.1367 0.9491 0.4080 + 8855TIP3 H281958 4.042 3.698 8.434 -1.3265 0.3553 -0.2502 + 8856TIP3 OH281959 4.421 6.721 11.240 0.6248 -0.3418 0.6011 + 8856TIP3 H181960 4.490 6.762 11.187 -0.1050 0.3370 0.1572 + 8856TIP3 H281961 4.398 6.787 11.305 -0.6877 0.0529 -0.2296 + 8857TIP3 OH281962 2.381 4.647 10.552 0.3324 -0.4164 -0.0913 + 8857TIP3 H181963 2.453 4.698 10.589 -0.4864 2.9267 -2.6079 + 8857TIP3 H281964 2.420 4.563 10.529 2.9554 0.6149 0.2336 + 8858TIP3 OH281965 1.847 10.206 10.352 -0.0940 0.3794 0.0144 + 8858TIP3 H181966 1.931 10.251 10.368 0.7435 -0.7924 -0.8749 + 8858TIP3 H281967 1.872 10.116 10.330 -1.7855 -0.8742 2.7771 + 8859TIP3 OH281968 4.091 1.463 15.166 0.2784 -0.0009 -0.0343 + 8859TIP3 H181969 4.071 1.388 15.222 -0.5724 1.2872 1.4658 + 8859TIP3 H281970 4.156 1.513 15.215 -0.0737 0.8729 -0.4401 + 8860TIP3 OH281971 1.808 0.150 14.889 -0.0243 -0.4703 -0.1760 + 8860TIP3 H181972 1.729 0.179 14.934 0.1321 -1.1730 0.5882 + 8860TIP3 H281973 1.858 0.231 14.873 -0.3316 -0.1496 0.4483 + 8861TIP3 OH281974 11.023 2.421 15.015 0.1706 -0.3771 -0.2106 + 8861TIP3 H181975 10.947 2.384 14.970 -0.2496 -1.8874 1.6546 + 8861TIP3 H281976 11.063 2.347 15.061 1.9311 0.6681 0.0307 + 8862TIP3 OH281977 11.487 11.486 9.839 0.2541 -0.4012 -0.1299 + 8862TIP3 H181978 11.398 11.513 9.815 0.4098 0.0012 -0.2602 + 8862TIP3 H281979 11.526 11.564 9.878 0.7222 -0.4237 -0.5503 + 8863TIP3 OH281980 9.570 7.533 9.980 -0.4166 -0.1273 0.8076 + 8863TIP3 H181981 9.532 7.451 10.011 -1.2427 -0.0751 -0.0359 + 8863TIP3 H281982 9.657 7.509 9.949 -1.4082 -1.1464 -1.4206 + 8864TIP3 OH281983 7.643 10.781 8.316 0.4773 -0.5997 -0.6260 + 8864TIP3 H181984 7.580 10.739 8.258 -0.2846 -0.0786 -0.1948 + 8864TIP3 H281985 7.684 10.849 8.262 -0.0469 -0.2836 -0.6345 + 8865TIP3 OH281986 1.291 4.965 13.030 0.3272 -0.4055 0.4233 + 8865TIP3 H181987 1.260 5.003 13.112 1.2903 -0.1870 0.7040 + 8865TIP3 H281988 1.321 5.040 12.978 2.1452 -0.7205 0.9395 + 8866TIP3 OH281989 6.058 4.662 10.046 -0.4880 0.4076 0.3496 + 8866TIP3 H181990 6.046 4.750 10.081 -2.0736 0.6969 -0.7913 + 8866TIP3 H281991 6.141 4.666 9.997 -0.5021 1.2407 0.3885 + 8867TIP3 OH281992 2.376 11.076 11.054 -0.1480 -0.1485 0.7172 + 8867TIP3 H181993 2.327 11.073 11.136 -0.4317 -0.9254 0.5238 + 8867TIP3 H281994 2.395 10.985 11.034 0.4938 0.0802 0.2553 + 8868TIP3 OH281995 7.074 2.910 11.903 -0.4893 0.5739 0.0992 + 8868TIP3 H181996 7.048 2.992 11.945 -0.2142 -0.0945 1.6516 + 8868TIP3 H281997 7.160 2.890 11.941 0.3819 0.5692 -1.7587 + 8869TIP3 OH281998 6.342 4.071 10.344 -0.5296 0.1305 -0.8139 + 8869TIP3 H181999 6.393 3.997 10.378 -1.2934 0.2866 0.8110 + 8869TIP3 H282000 6.305 4.039 10.262 -2.8316 -2.2866 0.9582 + 8870TIP3 OH282001 4.198 0.033 17.177 0.2260 0.2547 -0.9729 + 8870TIP3 H182002 4.159 0.008 17.261 -0.3455 0.3376 -1.2046 + 8870TIP3 H282003 4.162 -0.030 17.115 0.9453 -0.0375 -1.0915 + 8871TIP3 OH282004 0.098 6.149 10.958 0.3709 -0.3680 0.3730 + 8871TIP3 H182005 0.141 6.193 11.032 0.1940 -0.4212 0.5094 + 8871TIP3 H282006 0.008 6.135 10.988 -0.0710 0.7892 -0.3367 + 8872TIP3 OH282007 7.265 7.451 9.365 0.5002 0.5193 0.8087 + 8872TIP3 H182008 7.292 7.388 9.298 -0.8880 1.0528 -0.3018 + 8872TIP3 H282009 7.180 7.419 9.395 -0.0819 1.6655 0.4471 + 8873TIP3 OH282010 5.170 0.547 14.471 -0.1158 0.2329 -0.1920 + 8873TIP3 H182011 5.243 0.608 14.467 0.7266 -0.7568 -0.3683 + 8873TIP3 H282012 5.199 0.478 14.530 -0.8191 -0.2957 -0.4436 + 8874TIP3 OH282013 5.605 6.271 11.610 0.3795 -0.3280 0.0291 + 8874TIP3 H182014 5.619 6.232 11.697 2.2806 0.2921 0.0551 + 8874TIP3 H282015 5.656 6.215 11.551 0.0815 -0.0392 -0.5015 + 8875TIP3 OH282016 1.231 6.045 12.513 0.2044 -0.1550 -0.0013 + 8875TIP3 H182017 1.211 5.969 12.568 -1.1882 0.6401 0.6456 + 8875TIP3 H282018 1.165 6.043 12.444 0.9875 -0.2665 -0.7586 + 8876TIP3 OH282019 0.495 5.944 8.031 -0.2860 -0.1359 0.2076 + 8876TIP3 H182020 0.410 5.909 8.056 -0.8389 -0.0590 -1.4230 + 8876TIP3 H282021 0.551 5.867 8.020 0.6633 -0.1123 3.6763 + 8877TIP3 OH282022 4.894 6.730 8.728 0.0641 0.3859 0.1233 + 8877TIP3 H182023 4.900 6.769 8.815 0.2257 -1.7145 1.1131 + 8877TIP3 H282024 4.984 6.732 8.694 0.4778 -0.9032 1.0364 + 8878TIP3 OH282025 11.562 11.416 15.551 0.0734 -0.1551 -0.4762 + 8878TIP3 H182026 11.469 11.435 15.563 -0.1465 -1.3260 -0.1508 + 8878TIP3 H282027 11.579 11.437 15.459 -0.4067 0.4570 -0.4316 + 8879TIP3 OH282028 7.806 3.709 13.896 -0.1882 0.2889 0.1434 + 8879TIP3 H182029 7.782 3.736 13.807 -0.7262 -1.4368 -0.2685 + 8879TIP3 H282030 7.893 3.670 13.886 -0.5505 -0.5688 0.2121 + 8880TIP3 OH282031 10.826 7.786 13.711 -0.3693 -0.3722 0.1335 + 8880TIP3 H182032 10.910 7.761 13.750 -0.5129 2.2118 2.3901 + 8880TIP3 H282033 10.849 7.845 13.640 -0.1971 1.0419 1.3053 + 8881TIP3 OH282034 6.045 5.959 10.234 -0.3744 -0.0111 0.5624 + 8881TIP3 H182035 6.115 5.905 10.270 -0.4723 -0.3807 0.2052 + 8881TIP3 H282036 5.968 5.938 10.287 -0.8263 -1.4599 -0.5687 + 8882TIP3 OH282037 7.591 5.377 11.140 -0.4288 0.4172 -0.0865 + 8882TIP3 H182038 7.594 5.472 11.138 -1.2032 0.4820 0.8835 + 8882TIP3 H282039 7.543 5.352 11.061 0.1086 0.7982 -0.5412 + 8883TIP3 OH282040 3.741 3.900 8.775 0.3028 -0.4302 0.1187 + 8883TIP3 H182041 3.741 3.927 8.683 -0.8382 -0.8897 -0.0316 + 8883TIP3 H282042 3.742 3.982 8.824 -1.9643 -0.0671 -0.3326 + 8884TIP3 OH282043 10.341 8.059 11.935 -0.0541 0.2145 0.5430 + 8884TIP3 H182044 10.272 8.123 11.915 1.4452 1.6044 -0.4505 + 8884TIP3 H282045 10.309 7.977 11.897 -0.5846 1.1519 -1.1372 + 8885TIP3 OH282046 6.869 6.512 15.930 0.0147 0.3715 0.4324 + 8885TIP3 H182047 6.906 6.600 15.926 0.8706 0.0740 1.4425 + 8885TIP3 H282048 6.939 6.455 15.897 0.3312 -0.1548 1.9441 + 8886TIP3 OH282049 1.818 4.858 12.900 -0.4096 -0.3039 0.3392 + 8886TIP3 H182050 1.724 4.877 12.894 -0.2036 0.4135 -3.0902 + 8886TIP3 H282051 1.824 4.763 12.885 -0.5910 -0.5496 1.6821 + 8887TIP3 OH282052 2.150 4.571 10.681 0.0431 -0.0569 0.2936 + 8887TIP3 H182053 2.236 4.585 10.642 1.0483 -0.4598 2.2480 + 8887TIP3 H282054 2.096 4.643 10.648 1.6258 1.2115 0.3909 + 8888TIP3 OH282055 10.665 10.694 14.116 0.2700 -0.0744 0.3023 + 8888TIP3 H182056 10.707 10.705 14.031 2.6095 0.9402 1.5068 + 8888TIP3 H282057 10.663 10.599 14.130 2.3893 -0.1696 0.2464 + 8889TIP3 OH282058 3.630 0.231 15.512 -0.3167 0.3736 0.1272 + 8889TIP3 H182059 3.660 0.174 15.583 -1.6887 -0.0842 0.3687 + 8889TIP3 H282060 3.678 0.312 15.525 1.6632 -0.6749 -0.2033 + 8890TIP3 OH282061 4.333 9.478 10.285 -0.5266 0.3346 0.3034 + 8890TIP3 H182062 4.395 9.550 10.298 0.3372 0.1356 -2.1185 + 8890TIP3 H282063 4.263 9.517 10.232 1.1508 -1.0247 -3.1896 + 8891TIP3 OH282064 4.192 3.940 12.081 -0.3406 0.0546 0.9562 + 8891TIP3 H182065 4.164 3.878 12.148 -0.6325 -0.2280 0.5839 + 8891TIP3 H282066 4.220 3.885 12.008 1.3775 0.3241 1.3791 + 8892TIP3 OH282067 10.683 0.690 10.782 -0.0470 0.3412 -0.4706 + 8892TIP3 H182068 10.735 0.707 10.704 -0.3549 1.6407 -0.4071 + 8892TIP3 H282069 10.744 0.699 10.855 0.2123 -0.7504 -0.5304 + 8893TIP3 OH282070 3.388 10.409 12.006 -0.3116 0.0873 -0.0472 + 8893TIP3 H182071 3.325 10.468 12.049 1.0204 1.0227 0.7124 + 8893TIP3 H282072 3.471 10.428 12.049 1.1215 0.9957 -2.9261 + 8894TIP3 OH282073 3.104 2.708 12.041 -0.1320 0.0547 -0.2903 + 8894TIP3 H182074 3.106 2.803 12.028 0.2532 0.0164 -0.5258 + 8894TIP3 H282075 3.020 2.681 12.004 0.1391 0.1943 -1.0265 + 8895TIP3 OH282076 7.651 2.976 11.696 0.9209 -0.5995 -0.5429 + 8895TIP3 H182077 7.667 3.057 11.648 0.4573 -0.1459 0.0360 + 8895TIP3 H282078 7.706 2.910 11.653 0.6283 -0.1827 -1.5865 + 8896TIP3 OH282079 2.942 2.350 10.588 0.1659 -0.0118 0.2823 + 8896TIP3 H182080 2.957 2.304 10.670 -1.6978 0.3176 0.8401 + 8896TIP3 H282081 2.928 2.442 10.613 -0.8016 0.0270 -0.3543 + 8897TIP3 OH282082 9.593 6.785 8.152 -0.0299 0.4930 0.2833 + 8897TIP3 H182083 9.531 6.812 8.084 -1.1761 0.3409 1.2518 + 8897TIP3 H282084 9.630 6.703 8.119 0.1667 0.9201 -0.6029 + 8898TIP3 OH282085 10.505 8.614 3.374 -0.1103 0.2805 0.3479 + 8898TIP3 H182086 10.427 8.562 3.392 -0.5730 0.7392 -0.3165 + 8898TIP3 H282087 10.472 8.699 3.344 0.6199 -0.0921 -1.6505 + 8899TIP3 OH282088 8.469 0.796 10.847 0.3226 0.1408 0.7838 + 8899TIP3 H182089 8.534 0.849 10.799 -1.1732 0.3324 -1.1593 + 8899TIP3 H282090 8.520 0.724 10.884 1.3468 -1.5843 -3.3843 + 8900TIP3 OH282091 3.190 10.556 8.879 0.2260 0.0549 0.4711 + 8900TIP3 H182092 3.146 10.491 8.825 -2.0671 -0.0617 2.3510 + 8900TIP3 H282093 3.229 10.506 8.950 0.5451 0.5085 0.6220 + 8901TIP3 OH282094 0.190 11.399 7.415 0.0145 -0.4917 -0.2296 + 8901TIP3 H182095 0.191 11.304 7.428 -1.4825 -0.4154 0.5903 + 8901TIP3 H282096 0.253 11.433 7.478 1.0145 -0.9760 -0.9503 + 8902TIP3 OH282097 9.014 2.124 15.399 -0.0001 0.6796 -0.2950 + 8902TIP3 H182098 9.078 2.108 15.330 -0.6790 0.8540 -0.9829 + 8902TIP3 H282099 8.939 2.069 15.375 0.3670 -0.5847 1.2275 + 8903TIP3 OH282100 0.280 10.885 9.475 -0.4610 -0.3883 -0.1539 + 8903TIP3 H182101 0.274 10.825 9.550 0.5730 -0.9720 -0.5089 + 8903TIP3 H282102 0.249 10.969 9.508 1.0705 -0.3365 1.3062 + 8904TIP3 OH282103 7.967 6.273 14.036 -0.1138 0.0684 0.0603 + 8904TIP3 H182104 7.912 6.310 14.105 -2.0710 0.1795 -1.4769 + 8904TIP3 H282105 7.906 6.232 13.975 1.4367 0.7697 -2.1035 + 8905TIP3 OH282106 7.746 5.899 15.546 -0.6308 0.0120 0.0313 + 8905TIP3 H182107 7.657 5.932 15.542 -0.4064 0.6467 0.1263 + 8905TIP3 H282108 7.738 5.804 15.533 -1.5006 -0.2217 1.9750 + 8906TIP3 OH282109 9.296 9.447 10.172 0.1670 -0.4409 -0.2752 + 8906TIP3 H182110 9.260 9.442 10.083 -0.0646 1.7274 -0.3401 + 8906TIP3 H282111 9.267 9.531 10.206 3.0054 0.2908 0.6462 + 8907TIP3 OH282112 11.252 6.102 12.238 -0.0393 -0.3606 0.1924 + 8907TIP3 H182113 11.303 6.029 12.272 -2.4797 -1.5587 1.4827 + 8907TIP3 H282114 11.226 6.152 12.316 2.1672 2.4439 -0.6769 + 8908TIP3 OH282115 11.352 4.031 12.605 -0.4962 0.0425 -0.1063 + 8908TIP3 H182116 11.321 4.062 12.690 3.5966 1.5194 1.0882 + 8908TIP3 H282117 11.384 3.942 12.622 1.1752 0.6770 0.2006 + 8909TIP3 OH282118 8.837 8.438 16.091 0.5954 -0.0529 -0.8243 + 8909TIP3 H182119 8.804 8.376 16.026 1.3747 -1.0653 -0.2741 + 8909TIP3 H282120 8.808 8.403 16.175 0.3872 0.7484 -0.5542 + 8910TIP3 OH282121 8.905 9.290 13.649 0.3335 0.5763 -0.0762 + 8910TIP3 H182122 8.993 9.276 13.614 0.0453 1.1055 -1.0658 + 8910TIP3 H282123 8.911 9.374 13.696 0.1881 1.0057 -0.8022 + 8911TIP3 OH282124 10.313 7.938 14.988 0.1959 0.3437 -0.3061 + 8911TIP3 H182125 10.282 8.002 14.923 0.6627 1.1969 0.2854 + 8911TIP3 H282126 10.379 7.986 15.038 1.4122 -0.9532 -0.5884 + 8912TIP3 OH282127 6.973 4.483 11.470 0.1695 0.3590 -0.1767 + 8912TIP3 H182128 6.942 4.518 11.386 -1.1912 -0.2233 0.0501 + 8912TIP3 H282129 6.913 4.522 11.535 -1.3242 -2.1722 0.1026 + 8913TIP3 OH282130 6.364 10.384 13.096 -0.2696 0.0292 -0.4876 + 8913TIP3 H182131 6.403 10.325 13.161 1.4017 2.6163 1.0114 + 8913TIP3 H282132 6.423 10.379 13.020 0.2590 0.3032 -0.0952 + 8914TIP3 OH282133 10.752 7.572 14.775 -0.2324 0.0091 0.0794 + 8914TIP3 H182134 10.752 7.573 14.679 -1.1264 1.5905 0.0495 + 8914TIP3 H282135 10.683 7.634 14.799 -0.3875 -0.7576 1.7586 + 8915TIP3 OH282136 4.011 7.086 3.704 -0.2704 0.2894 0.9663 + 8915TIP3 H182137 4.065 7.166 3.701 1.6387 -0.8950 -3.0378 + 8915TIP3 H282138 3.939 7.103 3.643 -0.3183 -0.7243 0.7194 + 8916TIP3 OH282139 8.782 10.679 10.638 -0.3770 -0.4583 -0.7539 + 8916TIP3 H182140 8.770 10.728 10.557 2.1499 -0.8916 -1.4808 + 8916TIP3 H282141 8.875 10.655 10.638 -0.4428 -1.0246 1.9666 + 8917TIP3 OH282142 4.666 0.133 9.615 -0.3467 0.3574 -0.6614 + 8917TIP3 H182143 4.602 0.172 9.555 0.0857 2.2366 0.0267 + 8917TIP3 H282144 4.687 0.203 9.677 -0.1606 -1.2679 1.2075 + 8918TIP3 OH282145 1.725 8.705 14.239 0.2113 -0.0638 -0.4922 + 8918TIP3 H182146 1.729 8.796 14.209 1.9829 0.6085 1.5184 + 8918TIP3 H282147 1.815 8.683 14.263 -0.2596 -2.2011 -0.4447 + 8919TIP3 OH282148 10.798 1.631 11.065 -0.0653 -0.3870 0.0237 + 8919TIP3 H182149 10.777 1.551 11.113 -1.6135 -0.0368 -0.0256 + 8919TIP3 H282150 10.718 1.682 11.068 0.5679 0.6926 -0.8912 + 8920TIP3 OH282151 9.134 4.173 7.450 0.2069 -0.0513 0.0699 + 8920TIP3 H182152 9.167 4.100 7.397 -0.5542 0.4643 -1.1657 + 8920TIP3 H282153 9.198 4.183 7.520 1.3556 -0.6401 -0.8543 + 8921TIP3 OH282154 9.371 2.329 8.932 -0.0854 0.0824 -0.2928 + 8921TIP3 H182155 9.292 2.311 8.983 0.8806 1.0151 1.6071 + 8921TIP3 H282156 9.390 2.246 8.889 -1.5367 -0.4323 -0.0251 + 8922TIP3 OH282157 1.223 10.616 10.225 -0.2338 -0.1744 -0.3459 + 8922TIP3 H182158 1.201 10.651 10.138 -2.8460 1.4828 0.8458 + 8922TIP3 H282159 1.209 10.521 10.217 1.7477 -0.3784 -2.2529 + 8923TIP3 OH282160 1.251 11.571 9.681 0.3403 0.5799 0.7017 + 8923TIP3 H182161 1.289 11.609 9.760 2.8478 -1.3834 0.5988 + 8923TIP3 H282162 1.226 11.482 9.708 0.9167 0.0072 -0.5881 + 8924TIP3 OH282163 7.464 3.153 12.475 -0.4236 -0.0251 0.2192 + 8924TIP3 H182164 7.540 3.179 12.526 0.7301 -0.0768 -1.3736 + 8924TIP3 H282165 7.502 3.117 12.394 -2.0417 -2.5960 0.4859 + 8925TIP3 OH282166 10.428 11.015 10.730 0.2151 0.3542 -0.3123 + 8925TIP3 H182167 10.469 10.998 10.814 -0.9314 -0.0994 0.1756 + 8925TIP3 H282168 10.488 10.978 10.665 0.2219 -0.9392 0.4241 + 8926TIP3 OH282169 2.749 0.700 10.719 0.4168 0.0566 -0.0324 + 8926TIP3 H182170 2.669 0.742 10.686 1.6679 1.1449 -1.9302 + 8926TIP3 H282171 2.755 0.618 10.669 -0.6461 -1.1809 1.7673 + 8927TIP3 OH282172 1.811 3.805 11.739 0.1216 -0.1657 0.2098 + 8927TIP3 H182173 1.757 3.732 11.709 0.4897 -0.6038 0.6058 + 8927TIP3 H282174 1.834 3.852 11.659 -0.9685 0.1144 0.0497 + 8928TIP3 OH282175 10.807 10.841 11.861 -0.1523 -0.1625 -0.1648 + 8928TIP3 H182176 10.862 10.910 11.823 -0.0140 -0.5708 -0.7190 + 8928TIP3 H282177 10.862 10.762 11.857 -0.2733 -0.2885 0.5508 + 8929TIP3 OH282178 3.232 8.782 10.903 -0.2026 0.3903 0.0465 + 8929TIP3 H182179 3.321 8.768 10.870 -0.7961 0.8917 -1.9321 + 8929TIP3 H282180 3.206 8.698 10.940 0.4248 -0.3620 -1.1442 + 8930TIP3 OH282181 8.113 2.679 14.851 -0.4480 -0.2215 0.0359 + 8930TIP3 H182182 8.163 2.682 14.769 -3.3258 0.1424 -1.8617 + 8930TIP3 H282183 8.079 2.590 14.856 -0.7451 -0.0861 0.5368 + 8931TIP3 OH282184 5.310 8.448 11.983 0.2161 0.2087 0.3374 + 8931TIP3 H182185 5.310 8.387 11.908 -0.1715 -0.3372 0.7717 + 8931TIP3 H282186 5.223 8.486 11.983 0.5714 1.0443 -0.1430 + 8932TIP3 OH282187 4.903 5.689 15.338 -0.2801 0.3536 0.3086 + 8932TIP3 H182188 4.864 5.661 15.255 -2.0396 -1.2283 1.5981 + 8932TIP3 H282189 4.978 5.743 15.312 0.3023 -1.5231 -2.3257 + 8933TIP3 OH282190 6.460 11.174 14.826 0.5567 -0.2678 -0.2485 + 8933TIP3 H182191 6.400 11.240 14.861 -0.6968 -1.5676 0.1672 + 8933TIP3 H282192 6.436 11.167 14.733 -0.8759 -1.6645 0.1716 + 8934TIP3 OH282193 4.231 11.320 15.550 0.4714 0.1246 -0.0016 + 8934TIP3 H182194 4.321 11.287 15.549 0.7522 0.8658 0.0625 + 8934TIP3 H282195 4.220 11.355 15.639 -0.2324 -0.9029 0.3214 + 8935TIP3 OH282196 10.427 4.256 10.826 0.3485 -0.2965 0.6228 + 8935TIP3 H182197 10.386 4.170 10.825 1.1731 -0.6998 -0.5196 + 8935TIP3 H282198 10.512 4.242 10.867 -0.1667 0.3090 1.9400 + 8936TIP3 OH282199 10.086 2.655 9.466 -0.4987 0.2323 -0.0029 + 8936TIP3 H182200 10.098 2.734 9.519 1.3244 0.4158 -0.6270 + 8936TIP3 H282201 10.036 2.685 9.390 -0.5994 0.5849 0.1994 + 8937TIP3 OH282202 3.593 7.764 9.817 -0.3078 -0.1439 -0.2833 + 8937TIP3 H182203 3.525 7.764 9.749 1.4033 1.5511 -2.1274 + 8937TIP3 H282204 3.643 7.684 9.800 -0.8518 -0.5556 0.0315 + 8938TIP3 OH282205 6.426 9.684 15.117 -0.6652 -0.0440 -0.3990 + 8938TIP3 H182206 6.357 9.737 15.157 -1.7029 -1.9079 0.3668 + 8938TIP3 H282207 6.499 9.745 15.106 -1.4829 1.3291 1.2907 + 8939TIP3 OH282208 11.523 10.708 12.114 -0.1778 0.2356 -0.3205 + 8939TIP3 H182209 11.471 10.731 12.190 -0.0080 1.0165 -0.4384 + 8939TIP3 H282210 11.613 10.727 12.139 0.1530 -1.6309 0.0886 + 8940TIP3 OH282211 10.342 8.863 14.005 0.3998 -0.4484 -0.4241 + 8940TIP3 H182212 10.388 8.947 14.006 -0.1742 -0.1307 -0.1222 + 8940TIP3 H282213 10.336 8.839 13.913 1.1916 -0.5058 -0.4629 + 8941TIP3 OH282214 5.565 6.912 13.947 -0.4309 -0.1896 -0.4106 + 8941TIP3 H182215 5.609 6.961 13.878 1.8906 -0.8682 0.5028 + 8941TIP3 H282216 5.589 6.821 13.931 -2.0533 -0.6828 -0.2148 + 8942TIP3 OH282217 5.685 9.413 9.976 0.4721 -0.4252 -0.2277 + 8942TIP3 H182218 5.591 9.397 9.983 0.3105 -0.3455 -1.8107 + 8942TIP3 H282219 5.698 9.436 9.884 1.8151 1.0705 0.2922 + 8943TIP3 OH282220 11.495 4.432 10.345 0.4798 -0.3257 -0.8568 + 8943TIP3 H182221 11.450 4.481 10.277 0.2734 0.6752 -0.0244 + 8943TIP3 H282222 11.450 4.347 10.347 -0.5436 0.2024 -0.8968 + 8944TIP3 OH282223 6.757 1.421 12.215 -0.0198 -0.8333 0.2590 + 8944TIP3 H182224 6.671 1.405 12.176 -0.4611 -0.8121 1.2012 + 8944TIP3 H282225 6.811 1.449 12.141 -0.9311 -0.4195 -0.2743 + 8945TIP3 OH282226 1.001 3.676 13.566 0.3472 -0.0037 0.0646 + 8945TIP3 H182227 0.950 3.752 13.594 -0.1215 -0.4894 0.5338 + 8945TIP3 H282228 1.053 3.709 13.492 2.2897 1.5679 1.9932 + 8946TIP3 OH282229 4.286 6.015 13.412 -0.4386 -0.5085 0.0419 + 8946TIP3 H182230 4.380 6.033 13.408 -0.1842 -1.8154 -0.4185 + 8946TIP3 H282231 4.260 6.041 13.500 0.1534 0.7336 -0.1363 + 8947TIP3 OH282232 6.539 4.013 8.690 0.3466 -0.1336 0.1638 + 8947TIP3 H182233 6.578 3.926 8.700 0.4350 -0.0957 0.1468 + 8947TIP3 H282234 6.532 4.046 8.780 -0.8341 -0.6585 0.2749 + 8948TIP3 OH282235 1.910 0.056 14.300 -0.1020 -0.1301 0.7985 + 8948TIP3 H182236 1.913 0.084 14.391 0.9402 1.2290 0.3845 + 8948TIP3 H282237 1.897 0.136 14.250 0.7472 -0.6568 -0.3234 + 8949TIP3 OH282238 4.281 0.360 11.507 -0.2343 0.7050 -0.4764 + 8949TIP3 H182239 4.368 0.339 11.473 1.2614 1.2776 2.6036 + 8949TIP3 H282240 4.272 0.454 11.495 0.3452 0.9269 0.7035 + 8950TIP3 OH282241 10.963 0.356 8.316 0.4326 -0.2675 0.2185 + 8950TIP3 H182242 10.929 0.389 8.233 1.1621 -0.0679 -0.0098 + 8950TIP3 H282243 11.046 0.402 8.327 -0.2980 0.7939 1.7532 + 8951TIP3 OH282244 0.594 1.062 10.562 -0.2098 -0.5507 0.4002 + 8951TIP3 H182245 0.546 1.084 10.642 -0.6524 0.5501 -0.1512 + 8951TIP3 H282246 0.606 1.146 10.517 0.5749 -1.0720 -0.3886 + 8952TIP3 OH282247 7.151 5.101 12.909 -0.9118 -0.0521 -0.5918 + 8952TIP3 H182248 7.090 5.172 12.929 -3.5297 -2.2189 -0.2851 + 8952TIP3 H282249 7.204 5.134 12.837 -1.5004 2.4612 0.0483 + 8953TIP3 OH282250 6.298 11.132 18.044 -0.3209 0.2177 0.2028 + 8953TIP3 H182251 6.289 11.195 18.116 0.1933 1.4391 -0.7807 + 8953TIP3 H282252 6.275 11.181 17.965 1.3747 -0.4340 -0.7492 + 8954TIP3 OH282253 1.366 6.194 13.420 -0.0629 0.1642 0.8067 + 8954TIP3 H182254 1.407 6.271 13.381 0.1385 -0.6105 -0.5969 + 8954TIP3 H282255 1.275 6.221 13.437 -0.4570 0.2651 -1.1872 + 8955TIP3 OH282256 6.291 8.436 13.130 1.0242 0.2256 0.0677 + 8955TIP3 H182257 6.323 8.425 13.041 0.6927 0.4619 -0.0848 + 8955TIP3 H282258 6.264 8.528 13.135 1.5323 0.3506 0.5762 + 8956TIP3 OH282259 9.204 3.649 9.489 -0.2222 0.2333 0.7102 + 8956TIP3 H182260 9.202 3.579 9.424 2.6715 0.4869 0.2413 + 8956TIP3 H282261 9.137 3.711 9.459 -0.9544 -1.0250 -0.3714 + 8957TIP3 OH282262 6.619 6.199 8.992 0.1532 -0.0882 -0.1871 + 8957TIP3 H182263 6.696 6.244 9.026 -0.3488 1.0161 -0.4684 + 8957TIP3 H282264 6.611 6.231 8.902 0.4706 -1.6623 -0.7998 + 8958TIP3 OH282265 4.437 5.344 8.540 -0.2400 -0.3154 -0.1305 + 8958TIP3 H182266 4.369 5.300 8.489 -0.3933 -1.7222 1.2213 + 8958TIP3 H282267 4.517 5.333 8.487 -0.5396 -1.0502 -0.4381 + 8959TIP3 OH282268 4.528 7.503 12.718 -0.3279 -0.3554 0.3028 + 8959TIP3 H182269 4.478 7.435 12.674 -2.7705 0.1406 2.1423 + 8959TIP3 H282270 4.568 7.459 12.794 2.2557 -0.7599 -1.1592 + 8960TIP3 OH282271 4.039 10.074 8.866 -0.6329 -0.1602 -0.1299 + 8960TIP3 H182272 4.022 10.168 8.854 1.3643 0.4413 1.1994 + 8960TIP3 H282273 3.960 10.031 8.833 -1.4313 1.9539 -1.1874 + 8961TIP3 OH282274 10.065 8.823 15.777 0.1206 -0.2004 -0.1152 + 8961TIP3 H182275 9.991 8.883 15.777 -0.0838 -0.4498 -0.6068 + 8961TIP3 H282276 10.034 8.746 15.824 -0.2738 -0.7118 -1.1833 + 8962TIP3 OH282277 6.601 4.627 13.833 0.1974 0.5311 -0.0040 + 8962TIP3 H182278 6.565 4.561 13.892 0.9193 0.4905 0.4047 + 8962TIP3 H282279 6.582 4.710 13.876 -0.9609 0.6181 -0.6551 + 8963TIP3 OH282280 0.739 4.201 14.830 0.2309 -0.6004 -0.0820 + 8963TIP3 H182281 0.763 4.282 14.877 0.5975 -0.2604 -0.8446 + 8963TIP3 H282282 0.688 4.230 14.755 -1.9852 -1.2729 1.0908 + 8964TIP3 OH282283 3.769 6.392 9.400 -0.0379 -0.3122 0.1568 + 8964TIP3 H182284 3.701 6.416 9.337 0.8785 -0.4887 -0.9360 + 8964TIP3 H282285 3.722 6.379 9.482 -1.0507 1.5649 -0.0670 + 8965TIP3 OH282286 4.052 5.686 12.277 0.1432 0.3675 -0.1451 + 8965TIP3 H182287 3.982 5.635 12.237 0.3000 1.0370 -1.3268 + 8965TIP3 H282288 4.013 5.721 12.357 -0.0447 -1.3545 0.5497 + 8966TIP3 OH282289 2.964 5.612 13.148 -0.0121 0.2854 0.0747 + 8966TIP3 H182290 2.914 5.663 13.084 0.2397 1.9066 1.0884 + 8966TIP3 H282291 2.902 5.594 13.218 -0.0829 -0.8042 -0.2556 + 8967TIP3 OH282292 10.395 0.413 10.227 0.2034 -0.3378 0.7178 + 8967TIP3 H182293 10.436 0.439 10.144 0.0531 -2.0956 0.0594 + 8967TIP3 H282294 10.404 0.491 10.283 0.5451 0.7949 -0.8420 + 8968TIP3 OH282295 7.559 9.535 7.669 0.2433 -0.1597 0.4189 + 8968TIP3 H182296 7.624 9.473 7.702 0.3663 0.4017 1.2725 + 8968TIP3 H282297 7.524 9.494 7.591 1.3223 -0.6686 0.1823 + 8969TIP3 OH282298 7.826 6.269 8.839 -0.1774 -0.5732 -0.1045 + 8969TIP3 H182299 7.828 6.225 8.754 -0.4960 -0.7432 -0.0226 + 8969TIP3 H282300 7.906 6.238 8.883 -0.4392 -1.1401 -0.0147 + 8970TIP3 OH282301 9.010 11.390 10.023 -0.3383 0.1180 0.1611 + 8970TIP3 H182302 8.927 11.423 9.988 -0.4161 0.7394 0.9063 + 8970TIP3 H282303 8.987 11.307 10.065 -0.9093 1.0538 1.7836 + 8971TIP3 OH282304 8.180 2.253 9.311 0.1987 -0.3455 0.0243 + 8971TIP3 H182305 8.263 2.265 9.264 0.1671 0.4423 0.1560 + 8971TIP3 H282306 8.205 2.247 9.403 -0.0314 2.1958 0.3208 + 8972TIP3 OH282307 10.109 10.274 8.634 0.0459 -0.3802 0.0655 + 8972TIP3 H182308 10.036 10.263 8.573 0.8176 0.3025 -1.0196 + 8972TIP3 H282309 10.187 10.275 8.578 1.0806 -2.7145 1.3047 + 8973TIP3 OH282310 2.711 0.773 9.046 -0.0871 -0.6414 0.2434 + 8973TIP3 H182311 2.691 0.772 9.140 -3.5736 -0.5304 -0.3775 + 8973TIP3 H282312 2.689 0.862 9.018 0.4756 -0.8172 -0.7970 + 8974TIP3 OH282313 2.571 9.336 15.885 -0.0451 -0.1091 -0.0457 + 8974TIP3 H182314 2.552 9.284 15.806 1.1638 0.1662 -0.5375 + 8974TIP3 H282315 2.485 9.368 15.913 -0.4658 0.1861 -1.5351 + 8975TIP3 OH282316 0.535 10.121 15.743 -0.1321 -0.2683 -0.5452 + 8975TIP3 H182317 0.509 10.030 15.758 -1.2470 -0.0456 -1.0620 + 8975TIP3 H282318 0.629 10.122 15.763 0.3639 -1.9863 -2.4440 + 8976TIP3 OH282319 10.057 8.235 13.846 -0.1257 -0.2335 -0.1529 + 8976TIP3 H182320 10.117 8.264 13.914 0.7318 -1.7889 -0.2035 + 8976TIP3 H282321 10.112 8.189 13.783 -1.3571 -1.7806 -0.1668 + 8977TIP3 OH282322 4.861 9.510 9.423 -0.0299 0.1356 0.2632 + 8977TIP3 H182323 4.769 9.484 9.435 -0.8190 2.8478 0.8218 + 8977TIP3 H282324 4.898 9.508 9.511 0.4574 -0.7788 0.0611 + 8978TIP3 OH282325 9.522 5.157 13.985 0.5433 -0.8759 -0.4506 + 8978TIP3 H182326 9.514 5.182 13.893 -1.0008 -2.1254 -0.7010 + 8978TIP3 H282327 9.614 5.134 13.995 0.5939 -1.4409 -1.8882 + 8979TIP3 OH282328 1.099 2.980 12.654 -0.0708 -0.4792 -0.0352 + 8979TIP3 H182329 1.168 2.943 12.710 -1.4435 -1.3403 1.1653 + 8979TIP3 H282330 1.060 2.904 12.612 -0.4046 -0.0192 -0.5648 + 8980TIP3 OH282331 2.629 1.380 13.580 0.2070 0.0902 0.4594 + 8980TIP3 H182332 2.630 1.341 13.668 -0.2053 -0.8049 0.0737 + 8980TIP3 H282333 2.614 1.306 13.521 0.6269 0.6610 -0.3835 + 8981TIP3 OH282334 10.120 7.238 7.259 0.0534 -0.1144 -0.4355 + 8981TIP3 H182335 10.180 7.174 7.220 -0.8578 -0.4777 -1.3000 + 8981TIP3 H282336 10.158 7.257 7.345 -0.0382 -2.4367 0.1941 + 8982TIP3 OH282337 3.957 2.777 12.703 0.7999 0.0873 0.2516 + 8982TIP3 H182338 3.976 2.684 12.711 -0.8543 -0.3203 -0.0766 + 8982TIP3 H282339 4.040 2.817 12.677 2.6425 -0.6509 4.2174 + 8983TIP3 OH282340 10.451 8.218 14.461 -0.1510 -0.5307 -0.6505 + 8983TIP3 H182341 10.463 8.175 14.376 0.8020 -2.3189 0.3435 + 8983TIP3 H282342 10.373 8.273 14.449 -0.0950 -0.8211 -2.6411 + 8984TIP3 OH282343 9.991 7.186 11.772 -0.4514 -0.3632 -0.7071 + 8984TIP3 H182344 10.077 7.171 11.733 -0.8163 -1.2392 -1.1900 + 8984TIP3 H282345 9.987 7.281 11.782 0.2805 -0.2468 -1.3578 + 8985TIP3 OH282346 11.052 4.245 8.212 -0.0371 -0.1674 0.2691 + 8985TIP3 H182347 11.116 4.310 8.183 1.2165 -1.6439 -0.4371 + 8985TIP3 H282348 11.067 4.236 8.306 -1.0550 1.4087 0.6088 + 8986TIP3 OH282349 7.740 8.564 12.446 -0.4383 0.8134 -0.0637 + 8986TIP3 H182350 7.789 8.627 12.500 0.4516 0.6577 -0.6661 + 8986TIP3 H282351 7.802 8.538 12.378 -0.6407 -1.0586 0.4214 + 8987TIP3 OH282352 8.315 4.412 12.741 -0.4177 0.3510 -0.0931 + 8987TIP3 H182353 8.293 4.319 12.739 -0.5705 0.3898 -0.4843 + 8987TIP3 H282354 8.306 4.440 12.649 2.2375 0.1457 -0.4899 + 8988TIP3 OH282355 8.052 7.107 14.705 0.2054 -0.1903 0.7120 + 8988TIP3 H182356 8.099 7.190 14.704 0.9616 -0.5993 0.4760 + 8988TIP3 H282357 7.984 7.117 14.771 0.4390 0.5329 0.8459 + 8989TIP3 OH282358 0.411 9.921 8.036 0.4247 -0.3836 -0.0034 + 8989TIP3 H182359 0.487 9.880 7.995 0.5978 0.5596 -0.6584 + 8989TIP3 H282360 0.336 9.872 8.002 0.7160 -1.1636 0.4604 + 8990TIP3 OH282361 0.862 10.721 11.826 0.0055 0.2401 0.2200 + 8990TIP3 H182362 0.842 10.797 11.880 -3.3276 1.2318 -2.0994 + 8990TIP3 H282363 0.928 10.752 11.764 -0.5383 0.8949 -0.0319 + 8991TIP3 OH282364 11.089 6.408 8.301 -0.1306 0.5183 -0.6597 + 8991TIP3 H182365 11.164 6.374 8.350 -1.9863 -1.4430 0.9838 + 8991TIP3 H282366 11.101 6.374 8.213 -0.2966 -1.8902 0.1854 + 8992TIP3 OH282367 0.829 2.705 13.875 0.2005 0.3235 0.4304 + 8992TIP3 H182368 0.780 2.641 13.823 0.6372 -0.3306 0.8056 + 8992TIP3 H282369 0.892 2.743 13.814 -1.0794 1.5451 -0.1873 + 8993TIP3 OH282370 1.990 2.532 14.223 0.3985 0.1961 0.7129 + 8993TIP3 H182371 1.993 2.466 14.153 1.5288 2.0874 -1.1495 + 8993TIP3 H282372 1.904 2.573 14.214 0.3122 0.0422 0.8305 + 8994TIP3 OH282373 1.929 4.156 12.601 0.0285 0.2831 -0.5553 + 8994TIP3 H182374 1.940 4.079 12.544 1.6672 0.8555 -1.0701 + 8994TIP3 H282375 1.846 4.141 12.646 -0.6846 -0.8168 -2.1435 + 8995TIP3 OH282376 5.690 5.318 10.530 0.4777 0.6942 0.0231 + 8995TIP3 H182377 5.771 5.278 10.500 0.6192 1.0664 -0.1010 + 8995TIP3 H282378 5.622 5.253 10.511 0.5639 0.9267 -1.1302 + 8996TIP3 OH282379 9.109 8.949 11.788 0.0820 -0.8574 -0.4081 + 8996TIP3 H182380 9.079 8.973 11.875 -1.4100 -0.5683 -0.9742 + 8996TIP3 H282381 9.033 8.908 11.746 0.5027 -0.2249 -1.8634 + 8997TIP3 OH282382 0.270 3.406 15.395 -0.1998 0.0987 0.1907 + 8997TIP3 H182383 0.292 3.404 15.488 0.1064 0.4179 0.1258 + 8997TIP3 H282384 0.291 3.495 15.367 -3.5398 1.1465 0.6131 + 8998TIP3 OH282385 5.839 2.828 9.187 0.3089 -0.2788 -0.2437 + 8998TIP3 H182386 5.856 2.751 9.133 -0.0786 -0.7416 0.2854 + 8998TIP3 H282387 5.782 2.883 9.133 -0.0954 -0.7458 -0.2967 + 8999TIP3 OH282388 7.102 1.586 11.206 -0.6041 0.1725 0.0340 + 8999TIP3 H182389 7.114 1.567 11.299 0.1807 -0.0916 -0.1110 + 8999TIP3 H282390 7.129 1.677 11.196 -2.8847 0.9335 0.4555 + 9000TIP3 OH282391 10.947 7.652 13.288 -0.0337 -0.3075 -0.4352 + 9000TIP3 H182392 10.861 7.694 13.293 -0.6436 -1.5696 0.1241 + 9000TIP3 H282393 10.939 7.589 13.216 0.7673 0.2797 -1.0594 + 9001TIP3 OH282394 1.788 8.266 9.621 0.2329 0.1207 -0.0852 + 9001TIP3 H182395 1.741 8.322 9.683 -0.0574 0.6380 -0.7610 + 9001TIP3 H282396 1.880 8.285 9.638 0.3363 -1.9997 2.2842 + 9002TIP3 OH282397 6.095 7.515 10.671 0.6873 -0.1825 -0.2745 + 9002TIP3 H182398 6.037 7.467 10.612 1.3298 -0.9563 -0.2923 + 9002TIP3 H282399 6.106 7.458 10.747 -0.2670 0.8800 0.6971 + 9003TIP3 OH282400 11.129 3.792 10.010 -0.2640 -0.6878 -0.2556 + 9003TIP3 H182401 11.180 3.721 10.051 3.3822 1.3393 -0.8237 + 9003TIP3 H282402 11.088 3.750 9.934 0.4777 -2.5365 0.2903 + 9004TIP3 OH282403 3.050 0.615 14.579 -0.1779 0.1426 0.0264 + 9004TIP3 H182404 3.090 0.700 14.596 0.0129 0.1318 -0.3585 + 9004TIP3 H282405 3.123 0.553 14.586 -0.1514 0.1080 -0.5509 + 9005TIP3 OH282406 4.422 7.484 11.780 0.2643 0.6521 0.0986 + 9005TIP3 H182407 4.423 7.469 11.875 -1.4505 -1.1030 -0.0925 + 9005TIP3 H282408 4.424 7.579 11.771 2.3507 0.8568 1.7974 + 9006TIP3 OH282409 7.601 0.573 9.514 -0.5631 -0.2679 -0.5154 + 9006TIP3 H182410 7.539 0.509 9.550 -0.5306 0.6951 1.4108 + 9006TIP3 H282411 7.589 0.568 9.419 -4.1260 0.3363 -0.2517 + 9007TIP3 OH282412 4.303 7.878 13.851 -0.7376 -0.1060 -0.0584 + 9007TIP3 H182413 4.251 7.801 13.829 -1.5033 0.4351 -0.1517 + 9007TIP3 H282414 4.393 7.852 13.831 -1.1317 -0.5036 -1.4177 + 9008TIP3 OH282415 1.761 8.686 8.603 -1.0906 0.1476 0.3448 + 9008TIP3 H182416 1.684 8.673 8.548 -2.3534 -0.6742 2.2255 + 9008TIP3 H282417 1.741 8.764 8.654 0.0125 0.8284 -0.2234 + 9009TIP3 OH282418 2.557 10.512 13.754 -0.9073 -0.0253 0.0903 + 9009TIP3 H182419 2.633 10.564 13.779 -0.1204 -1.1223 0.0506 + 9009TIP3 H282420 2.528 10.471 13.835 -0.0857 -1.3484 -0.2579 + 9010TIP3 OH282421 1.388 3.240 8.474 -0.2232 -0.3068 -0.0015 + 9010TIP3 H182422 1.452 3.247 8.403 0.0336 3.7947 0.4086 + 9010TIP3 H282423 1.441 3.234 8.553 -0.4682 -1.0443 0.1177 + 9011TIP3 OH282424 5.157 10.576 9.180 0.2619 -0.3953 0.0487 + 9011TIP3 H182425 5.163 10.485 9.152 -0.8620 -0.5713 0.3470 + 9011TIP3 H282426 5.077 10.581 9.231 -0.1474 0.9472 -0.6628 + 9012TIP3 OH282427 7.037 3.464 10.016 -0.4341 0.0591 -0.4539 + 9012TIP3 H182428 6.947 3.451 9.986 -0.1315 -2.1011 -0.6002 + 9012TIP3 H282429 7.030 3.477 10.110 -0.8223 -1.8209 -0.1906 + 9013TIP3 OH282430 7.287 0.155 8.627 0.3551 -0.1590 -0.4473 + 9013TIP3 H182431 7.318 0.064 8.632 1.2492 0.1360 -0.4675 + 9013TIP3 H282432 7.198 0.152 8.662 0.5597 -0.9574 0.0234 + 9014TIP3 OH282433 8.460 4.487 9.147 0.0071 0.2622 0.0153 + 9014TIP3 H182434 8.419 4.499 9.061 -0.2825 0.1141 0.1292 + 9014TIP3 H282435 8.525 4.419 9.134 -1.0974 -0.8816 0.2433 + 9015TIP3 OH282436 7.212 4.260 10.525 0.1867 -0.1404 -0.1120 + 9015TIP3 H182437 7.138 4.236 10.581 -0.7675 -0.1710 -1.3336 + 9015TIP3 H282438 7.204 4.202 10.449 1.6810 -0.3836 -0.1253 + 9016TIP3 OH282439 0.742 8.939 11.824 -0.7944 -0.2474 0.2486 + 9016TIP3 H182440 0.822 8.979 11.858 -0.2841 0.0521 -1.2542 + 9016TIP3 H282441 0.764 8.914 11.734 -1.8556 -1.7381 0.3845 + 9017TIP3 OH282442 5.631 2.160 13.388 0.5826 -0.1835 -0.0677 + 9017TIP3 H182443 5.570 2.087 13.399 1.0813 -1.0349 -2.4592 + 9017TIP3 H282444 5.711 2.131 13.433 -0.1464 0.2236 1.5888 + 9018TIP3 OH282445 7.899 2.064 15.379 0.1583 0.0113 -0.0412 + 9018TIP3 H182446 7.828 2.127 15.390 -2.0141 -2.0969 -1.0432 + 9018TIP3 H282447 7.949 2.070 15.460 -1.5471 1.1640 1.0044 + 9019TIP3 OH282448 9.816 1.716 11.570 -0.2546 0.4025 -0.1826 + 9019TIP3 H182449 9.775 1.640 11.610 -2.9592 0.4974 -2.4470 + 9019TIP3 H282450 9.837 1.688 11.481 -2.3437 2.4909 -1.4574 + 9020TIP3 OH282451 10.580 5.477 8.122 -0.2643 -0.0744 0.5761 + 9020TIP3 H182452 10.543 5.552 8.169 -1.0041 -2.0261 3.3248 + 9020TIP3 H282453 10.508 5.415 8.113 0.1327 -0.2697 -2.3104 + 9021TIP3 OH282454 7.212 2.965 8.555 0.2462 0.8412 0.0085 + 9021TIP3 H182455 7.149 3.002 8.494 1.3440 0.8078 -1.1921 + 9021TIP3 H282456 7.297 3.001 8.527 0.8187 0.5950 1.3390 + 9022TIP3 OH282457 3.455 1.861 12.834 0.5307 -0.3673 -0.1704 + 9022TIP3 H182458 3.463 1.921 12.909 0.6143 -1.8917 1.0845 + 9022TIP3 H282459 3.542 1.824 12.824 -0.2225 -2.6998 1.2070 + 9023TIP3 OH282460 1.918 10.177 14.610 -0.0928 0.6063 0.1243 + 9023TIP3 H182461 1.975 10.244 14.647 -0.2656 0.5492 0.4974 + 9023TIP3 H282462 1.977 10.109 14.580 0.0793 0.8866 -0.1782 + 9024TIP3 OH282463 4.159 10.680 14.278 0.2429 0.5813 -0.0435 + 9024TIP3 H182464 4.107 10.601 14.282 0.2307 0.5916 0.0204 + 9024TIP3 H282465 4.191 10.685 14.188 -0.7990 1.1757 -0.4022 + 9025TIP3 OH282466 3.318 8.104 7.733 -0.1026 -0.0237 0.3007 + 9025TIP3 H182467 3.239 8.064 7.769 0.8682 -3.7645 -1.2690 + 9025TIP3 H282468 3.338 8.053 7.655 3.2244 1.5416 -0.0556 + 9026TIP3 OH282469 6.334 11.222 15.386 -0.1862 -0.0011 -0.2878 + 9026TIP3 H182470 6.294 11.295 15.432 0.9701 1.0308 -0.8451 + 9026TIP3 H282471 6.394 11.263 15.324 0.1402 -1.4179 -0.9559 + 9027TIP3 OH282472 9.327 7.156 15.461 0.1774 0.0828 -0.0412 + 9027TIP3 H182473 9.301 7.131 15.550 0.5216 1.0983 0.3577 + 9027TIP3 H282474 9.358 7.075 15.421 -0.5430 -0.5046 0.5562 + 9028TIP3 OH282475 8.240 8.292 14.615 0.5752 0.0274 -0.1094 + 9028TIP3 H182476 8.227 8.205 14.653 -0.9822 -0.5849 -1.9046 + 9028TIP3 H282477 8.294 8.276 14.537 -1.1353 0.3770 -1.4153 + 9029TIP3 OH282478 3.120 2.823 14.999 0.6631 0.2813 -0.8163 + 9029TIP3 H182479 3.205 2.782 14.982 0.5508 0.1344 -1.0409 + 9029TIP3 H282480 3.139 2.897 15.056 1.2355 1.5326 -2.5409 + 9030TIP3 OH282481 10.942 9.843 14.678 -0.1796 0.3124 0.1129 + 9030TIP3 H182482 10.889 9.858 14.757 -1.3477 -2.0536 -0.1483 + 9030TIP3 H282483 10.914 9.912 14.618 -0.7833 0.9119 1.0487 + 9031TIP3 OH282484 7.451 5.048 15.644 0.4155 -0.4772 -0.2618 + 9031TIP3 H182485 7.502 4.986 15.696 -0.1174 -1.4330 -0.8596 + 9031TIP3 H282486 7.516 5.107 15.606 1.0340 -1.3615 -0.5958 + 9032TIP3 OH282487 10.420 9.267 9.295 0.2908 0.4411 0.1419 + 9032TIP3 H182488 10.489 9.215 9.254 -0.8371 -0.2136 -0.9907 + 9032TIP3 H282489 10.342 9.249 9.243 -0.5637 1.8036 0.8912 + 9033TIP3 OH282490 1.239 10.413 8.576 0.1489 -0.3578 0.2405 + 9033TIP3 H182491 1.158 10.373 8.607 0.0260 0.6525 1.2650 + 9033TIP3 H282492 1.224 10.507 8.582 1.6674 -0.1514 1.1813 + 9034TIP3 OH282493 9.849 0.373 13.406 0.2661 0.2197 -0.2717 + 9034TIP3 H182494 9.918 0.436 13.427 0.7932 -0.0495 -1.1494 + 9034TIP3 H282495 9.891 0.310 13.347 -0.4788 -0.4810 -0.0662 + 9035TIP3 OH282496 5.035 1.459 15.480 0.3870 0.0648 -0.5702 + 9035TIP3 H182497 5.017 1.469 15.386 -0.2912 -0.1499 -0.4659 + 9035TIP3 H282498 4.964 1.506 15.523 -0.0423 -0.9642 -0.1456 + 9036TIP3 OH282499 0.364 11.436 13.052 0.9208 -0.6221 -0.0550 + 9036TIP3 H182500 0.291 11.496 13.069 -1.1187 -2.5424 -1.4935 + 9036TIP3 H282501 0.442 11.486 13.076 -0.7286 2.1676 -0.0687 + 9037TIP3 OH282502 9.377 0.794 12.080 -0.4339 -1.0347 0.0658 + 9037TIP3 H182503 9.394 0.729 12.010 0.6075 0.4202 -1.0982 + 9037TIP3 H282504 9.305 0.847 12.046 2.0637 1.6757 -1.4889 + 9038TIP3 OH282505 7.054 2.105 14.515 -0.1537 0.1879 -0.2071 + 9038TIP3 H182506 7.089 2.165 14.449 -0.3239 1.3090 0.6835 + 9038TIP3 H282507 6.986 2.056 14.470 1.1945 -0.6336 -1.4427 + 9039TIP3 OH282508 4.669 1.663 9.971 -0.4791 0.6973 0.5906 + 9039TIP3 H182509 4.660 1.674 9.876 -3.0249 0.9165 0.7897 + 9039TIP3 H282510 4.611 1.590 9.992 -2.1926 2.4396 2.2811 + 9040TIP3 OH282511 1.986 3.903 12.913 0.0084 0.4878 0.8268 + 9040TIP3 H182512 1.985 3.863 12.825 1.7810 -2.1025 1.8637 + 9040TIP3 H282513 1.907 3.868 12.955 0.2799 0.0128 0.9452 + 9041TIP3 OH282514 3.991 6.709 13.780 0.1738 -0.3655 0.0788 + 9041TIP3 H182515 4.056 6.733 13.846 -1.5770 0.5185 1.5536 + 9041TIP3 H282516 3.937 6.643 13.822 -0.4779 -0.3801 -0.7576 + 9042TIP3 OH282517 2.469 6.924 12.494 0.3576 -0.5982 -0.1047 + 9042TIP3 H182518 2.491 6.933 12.587 -2.5617 -2.1547 0.8710 + 9042TIP3 H282519 2.464 7.014 12.462 3.4696 -0.0456 0.5862 + 9043TIP3 OH282520 6.977 9.263 12.219 0.3901 -0.8217 -0.2035 + 9043TIP3 H182521 6.902 9.253 12.278 1.0562 -1.4374 0.5570 + 9043TIP3 H282522 6.972 9.354 12.189 0.7244 -0.1117 1.7589 + 9044TIP3 OH282523 9.347 5.150 14.471 0.4996 0.2126 -0.7710 + 9044TIP3 H182524 9.369 5.243 14.470 -0.2988 0.8163 4.8015 + 9044TIP3 H282525 9.257 5.145 14.440 -0.4835 1.8823 1.5617 + 9045TIP3 OH282526 10.898 10.750 10.233 -0.4231 -0.4406 -0.3031 + 9045TIP3 H182527 10.941 10.667 10.254 0.8503 -0.3069 -2.1845 + 9045TIP3 H282528 10.812 10.744 10.276 -0.8891 -3.2622 -1.3937 + 9046TIP3 OH282529 7.317 7.700 13.482 0.2944 0.0397 -0.0670 + 9046TIP3 H182530 7.316 7.651 13.565 -0.0122 0.2351 0.0467 + 9046TIP3 H282531 7.249 7.658 13.430 0.3401 0.0569 -0.1396 + 9047TIP3 OH282532 11.561 5.122 12.226 -0.0145 -0.4782 0.1827 + 9047TIP3 H182533 11.600 5.199 12.184 -1.8889 0.0629 -0.6787 + 9047TIP3 H282534 11.594 5.048 12.176 -1.2368 0.0770 -1.5372 + 9048TIP3 OH282535 6.054 7.073 13.087 0.5958 0.0878 0.3204 + 9048TIP3 H182536 6.081 7.041 13.173 1.9360 -3.3700 -1.1618 + 9048TIP3 H282537 5.959 7.077 13.091 0.4579 -2.4338 1.3379 + 9049TIP3 OH282538 6.884 5.155 8.797 -0.6935 0.0476 -0.5079 + 9049TIP3 H182539 6.881 5.250 8.809 0.2308 -0.1496 1.9198 + 9049TIP3 H282540 6.968 5.130 8.834 0.2663 -1.5012 -3.4578 + 9050TIP3 OH282541 8.995 2.796 9.801 0.0440 0.5571 -0.0000 + 9050TIP3 H182542 9.066 2.841 9.756 1.0187 -0.2192 0.7186 + 9050TIP3 H282543 8.928 2.864 9.815 1.8550 2.0797 1.8928 + 9051TIP3 OH282544 9.379 6.373 15.170 0.1238 -0.3399 0.6571 + 9051TIP3 H182545 9.379 6.468 15.179 -0.0802 -0.4016 1.3601 + 9051TIP3 H282546 9.407 6.340 15.256 -1.3029 -0.9356 0.9281 + 9052TIP3 OH282547 0.586 11.406 14.331 0.1175 0.5956 -0.2826 + 9052TIP3 H182548 0.569 11.447 14.415 -0.2136 -1.0279 0.4709 + 9052TIP3 H282549 0.545 11.465 14.267 -0.2174 1.4985 0.7368 + 9053TIP3 OH282550 4.288 1.850 11.505 0.0488 -0.4879 -0.6033 + 9053TIP3 H182551 4.375 1.886 11.488 -0.0155 -1.2644 -2.8996 + 9053TIP3 H282552 4.243 1.919 11.555 1.1870 0.9783 -1.4983 + 9054TIP3 OH282553 8.228 6.031 14.501 -0.1196 0.1733 -0.4527 + 9054TIP3 H182554 8.177 5.955 14.529 -1.4364 1.7849 1.8323 + 9054TIP3 H282555 8.257 6.009 14.412 -0.0912 -3.1272 0.2341 + 9055TIP3 OH282556 5.145 9.035 11.605 -0.4286 -0.0337 -0.1787 + 9055TIP3 H182557 5.089 8.992 11.670 1.3234 -0.7572 0.9017 + 9055TIP3 H282558 5.227 8.986 11.607 0.4920 1.3817 -1.2542 + 9056TIP3 OH282559 10.094 0.845 15.572 0.0704 0.4065 -0.0870 + 9056TIP3 H182560 10.128 0.797 15.497 0.8371 2.0038 -0.7851 + 9056TIP3 H282561 10.092 0.780 15.643 -0.2111 -0.9901 -1.3348 + 9057TIP3 OH282562 8.381 9.808 11.042 -0.5016 0.0491 0.0722 + 9057TIP3 H182563 8.315 9.755 11.086 -0.3067 0.9030 1.4370 + 9057TIP3 H282564 8.464 9.778 11.079 -0.3689 1.0914 0.6678 + 9058TIP3 OH282565 1.103 5.019 8.769 0.3626 0.0431 0.1826 + 9058TIP3 H182566 1.010 5.025 8.793 0.6533 0.3954 1.2863 + 9058TIP3 H282567 1.117 5.092 8.709 0.2884 1.0242 1.3225 + 9059TIP3 OH282568 6.044 9.337 11.413 -0.2069 -0.0241 0.0460 + 9059TIP3 H182569 6.131 9.369 11.391 0.3807 -0.9864 0.9208 + 9059TIP3 H282570 5.986 9.411 11.395 0.7608 0.5690 -0.7034 + 9060TIP3 OH282571 8.423 6.769 14.896 0.1684 0.3604 0.5040 + 9060TIP3 H182572 8.430 6.837 14.829 -1.5701 -0.3352 -0.4456 + 9060TIP3 H282573 8.413 6.688 14.847 0.5451 -0.3956 1.6313 + 9061TIP3 OH282574 11.449 3.198 8.636 -0.1962 0.3460 0.1591 + 9061TIP3 H182575 11.525 3.224 8.584 0.5760 1.1210 1.6192 + 9061TIP3 H282576 11.375 3.242 8.593 -0.0569 -1.2864 -1.9304 + 9062TIP3 OH282577 2.027 6.435 12.628 -0.4351 -0.2169 0.4983 + 9062TIP3 H182578 1.980 6.475 12.554 2.7488 -0.0585 -1.6324 + 9062TIP3 H282579 2.037 6.506 12.691 -1.3323 0.2406 0.1485 + 9063TIP3 OH282580 4.142 4.458 11.003 -0.2480 0.1034 -0.1270 + 9063TIP3 H182581 4.192 4.402 10.945 0.4627 -0.4761 1.0075 + 9063TIP3 H282582 4.207 4.512 11.047 -0.2963 -1.8598 2.6612 + 9064TIP3 OH282583 0.807 11.114 10.479 -0.4211 -0.0730 0.0386 + 9064TIP3 H182584 0.854 11.103 10.397 -0.8147 -0.4131 -0.1433 + 9064TIP3 H282585 0.776 11.027 10.501 0.0561 -0.0698 0.7802 + 9065TIP3 OH282586 8.693 8.304 9.784 -0.7098 0.2134 -0.1244 + 9065TIP3 H182587 8.654 8.253 9.855 1.5389 -1.6314 -0.0949 + 9065TIP3 H282588 8.727 8.238 9.722 0.2777 1.7052 -1.2654 + 9066TIP3 OH282589 6.046 3.251 15.183 0.9073 0.3507 -0.2385 + 9066TIP3 H182590 6.106 3.256 15.257 -0.5639 1.7216 0.9444 + 9066TIP3 H282591 6.023 3.342 15.164 0.4219 -0.0467 -1.6960 + 9067TIP3 OH282592 4.107 3.959 7.399 -0.4476 -0.5998 0.2129 + 9067TIP3 H182593 4.162 3.896 7.447 0.7468 0.4157 0.2246 + 9067TIP3 H282594 4.157 3.979 7.320 0.4342 2.2263 1.3822 + 9068TIP3 OH282595 1.536 0.257 12.923 -0.0795 -0.7229 -0.8063 + 9068TIP3 H182596 1.597 0.191 12.889 0.8679 0.2908 -1.1263 + 9068TIP3 H282597 1.591 0.315 12.976 -1.0746 -0.7303 0.2632 + 9069TIP3 OH282598 2.015 2.318 13.877 -0.3417 0.5113 0.4907 + 9069TIP3 H182599 2.039 2.247 13.818 1.3573 0.3189 1.3449 + 9069TIP3 H282600 2.008 2.395 13.821 -0.2059 0.0536 -0.1575 + 9070TIP3 OH282601 3.889 5.733 11.474 -0.0111 -0.0890 -0.0479 + 9070TIP3 H182602 3.979 5.740 11.441 1.1547 -0.2819 2.8656 + 9070TIP3 H282603 3.868 5.821 11.505 0.1490 -0.6052 1.5780 + 9071TIP3 OH282604 2.548 4.954 10.523 0.1383 0.6575 0.0241 + 9071TIP3 H182605 2.554 4.869 10.568 -0.2435 0.0767 -1.0073 + 9071TIP3 H282606 2.585 5.016 10.586 -0.1193 -0.1781 1.0317 + 9072TIP3 OH282607 0.975 2.908 11.333 0.3241 0.2960 0.4162 + 9072TIP3 H182608 0.986 2.820 11.368 -1.4105 0.2902 1.0109 + 9072TIP3 H282609 1.003 2.966 11.405 -1.0980 0.2518 1.0236 + 9073TIP3 OH282610 1.386 7.146 12.936 0.0362 -0.1993 0.1882 + 9073TIP3 H182611 1.314 7.083 12.933 -0.5948 0.4633 0.9135 + 9073TIP3 H282612 1.420 7.149 12.847 0.7600 -2.3221 0.3432 + 9074TIP3 OH282613 9.685 10.911 9.719 0.1143 -0.2466 0.0346 + 9074TIP3 H182614 9.606 10.857 9.716 1.1784 -1.8716 0.2369 + 9074TIP3 H282615 9.726 10.889 9.803 0.6323 0.8002 0.0666 + 9075TIP3 OH282616 7.983 2.676 14.389 -0.2439 0.4458 0.1571 + 9075TIP3 H182617 7.982 2.587 14.355 -0.6734 1.2264 -2.0667 + 9075TIP3 H282618 7.962 2.667 14.482 0.6983 -1.8161 0.2160 + 9076TIP3 OH282619 11.271 9.550 14.504 0.5345 -0.4094 -0.7244 + 9076TIP3 H182620 11.332 9.554 14.430 0.3730 0.0397 -0.8388 + 9076TIP3 H282621 11.213 9.626 14.491 -0.2691 -1.0184 -0.8190 + 9077TIP3 OH282622 9.431 7.865 9.739 0.4113 0.2548 0.4692 + 9077TIP3 H182623 9.509 7.918 9.727 -0.2714 1.4776 1.1995 + 9077TIP3 H282624 9.372 7.892 9.668 -0.0143 0.6314 0.9585 + 9078TIP3 OH282625 7.247 1.710 15.827 0.2437 0.2482 0.1057 + 9078TIP3 H182626 7.156 1.689 15.807 0.3126 0.9797 -1.0656 + 9078TIP3 H282627 7.283 1.629 15.863 -0.8206 -0.0996 0.4226 + 9079TIP3 OH282628 2.846 2.414 12.258 -0.2645 0.4123 -0.0251 + 9079TIP3 H182629 2.775 2.477 12.271 -0.7813 -0.4032 1.2710 + 9079TIP3 H282630 2.811 2.331 12.290 1.8713 0.3680 2.4989 + 9080TIP3 OH282631 7.048 8.739 13.977 -0.4989 0.5909 0.2197 + 9080TIP3 H182632 6.981 8.723 14.044 -1.6559 -1.7075 -1.3789 + 9080TIP3 H282633 7.124 8.690 14.007 -0.9972 -0.3928 -0.1105 + 9081TIP3 OH282634 0.619 7.538 8.011 -0.3477 -0.3247 -0.4875 + 9081TIP3 H182635 0.547 7.585 7.968 -0.9624 -0.7811 0.0295 + 9081TIP3 H282636 0.677 7.512 7.939 -0.2743 0.7421 -0.8338 + 9082TIP3 OH282637 5.493 5.353 14.641 -0.4476 0.2556 -0.5330 + 9082TIP3 H182638 5.411 5.355 14.592 -1.2808 0.5360 0.8137 + 9082TIP3 H282639 5.477 5.292 14.713 1.3867 -1.6578 -1.6077 + 9083TIP3 OH282640 0.846 5.109 8.821 0.2947 -0.2154 0.1592 + 9083TIP3 H182641 0.787 5.134 8.749 0.3608 -0.3852 0.0438 + 9083TIP3 H282642 0.885 5.191 8.850 -0.5718 0.0006 0.7417 + 9084TIP3 OH282643 1.445 7.046 10.408 0.8535 -0.3767 -0.0822 + 9084TIP3 H182644 1.404 7.062 10.493 0.8718 -0.0084 -0.1391 + 9084TIP3 H282645 1.537 7.033 10.429 0.8482 -0.3468 -0.0387 + 9085TIP3 OH282646 6.170 11.219 13.132 0.6564 0.2608 -0.1607 + 9085TIP3 H182647 6.092 11.272 13.152 -0.8245 -2.4059 1.6765 + 9085TIP3 H282648 6.177 11.221 13.036 -0.8198 1.6716 -0.2792 + 9086TIP3 OH282649 1.404 2.375 10.102 -0.0327 -0.1218 -0.1316 + 9086TIP3 H182650 1.400 2.297 10.047 -0.3537 -1.4579 1.6680 + 9086TIP3 H282651 1.495 2.404 10.097 -0.0267 -0.3110 -1.2150 + 9087TIP3 OH282652 10.017 4.196 9.760 0.6725 0.1186 0.3224 + 9087TIP3 H182653 10.014 4.102 9.779 0.2239 0.2370 0.8846 + 9087TIP3 H282654 10.022 4.237 9.847 -3.6335 0.7999 0.4574 + 9088TIP3 OH282655 5.631 0.901 10.701 -0.0874 0.4285 -0.0073 + 9088TIP3 H182656 5.641 0.963 10.629 0.4506 0.5288 0.1510 + 9088TIP3 H282657 5.645 0.953 10.780 2.4150 -0.2665 0.0711 + 9089TIP3 OH282658 0.252 3.246 14.118 0.0959 -0.1690 1.0676 + 9089TIP3 H182659 0.290 3.261 14.204 0.9322 0.1581 0.6567 + 9089TIP3 H282660 0.253 3.151 14.107 -1.8608 -0.3739 2.2077 + 9090TIP3 OH282661 10.852 11.028 10.324 -0.1912 0.3656 0.3195 + 9090TIP3 H182662 10.879 10.964 10.390 1.4566 1.3279 0.6416 + 9090TIP3 H282663 10.824 11.104 10.375 -0.2656 0.6033 -0.0714 + 9091TIP3 OH282664 7.335 2.162 10.493 0.4460 0.1136 1.0707 + 9091TIP3 H182665 7.394 2.233 10.466 0.6183 0.0731 1.3345 + 9091TIP3 H282666 7.378 2.124 10.570 0.1056 0.0409 1.2235 + 9092TIP3 OH282667 3.008 8.644 13.212 0.9115 0.0677 0.2013 + 9092TIP3 H182668 3.094 8.686 13.208 0.0628 1.8559 -0.5436 + 9092TIP3 H282669 2.948 8.709 13.176 -0.6982 -1.3304 0.2226 + 9093TIP3 OH282670 9.416 7.389 12.901 0.0053 -0.4532 0.1684 + 9093TIP3 H182671 9.371 7.332 12.840 2.4431 -3.4099 0.8903 + 9093TIP3 H282672 9.473 7.443 12.846 -1.2581 0.2900 -0.4317 + 9094TIP3 OH282673 5.834 9.180 10.766 -0.5088 -0.1871 -0.4818 + 9094TIP3 H182674 5.758 9.158 10.712 -1.7229 -0.4731 1.2577 + 9094TIP3 H282675 5.880 9.097 10.779 -2.6095 -1.0641 2.3680 + 9095TIP3 OH282676 6.188 6.890 8.769 -0.6774 0.9045 -0.3481 + 9095TIP3 H182677 6.259 6.829 8.784 -0.1974 2.0858 3.1170 + 9095TIP3 H282678 6.220 6.948 8.700 2.1833 1.8931 1.6400 + 9096TIP3 OH282679 0.704 2.494 10.301 0.0617 -0.1496 -0.7519 + 9096TIP3 H182680 0.776 2.506 10.362 1.0332 -1.4718 -1.5833 + 9096TIP3 H282681 0.702 2.400 10.284 -2.1238 -0.2203 -0.4595 + 9097TIP3 OH282682 0.681 3.497 10.656 0.2773 0.2592 -0.0245 + 9097TIP3 H182683 0.702 3.478 10.748 -1.3084 -1.3541 0.0612 + 9097TIP3 H282684 0.716 3.423 10.607 -0.9298 -0.0852 -0.4139 + 9098TIP3 OH282685 4.665 7.405 11.971 -0.2791 -0.0933 0.1079 + 9098TIP3 H182686 4.744 7.353 11.953 -1.2647 -1.4843 -0.4405 + 9098TIP3 H282687 4.612 7.349 12.029 -1.4735 0.1793 -0.6713 + 9099TIP3 OH282688 4.981 2.057 9.539 0.1070 -0.6306 0.0397 + 9099TIP3 H182689 4.969 1.966 9.568 -1.6035 -0.4218 0.0997 + 9099TIP3 H282690 5.069 2.059 9.502 -0.3636 -2.7138 -1.3684 + 9100TIP3 OH282691 6.543 4.793 10.904 0.1769 -0.1070 -0.2764 + 9100TIP3 H182692 6.562 4.731 10.834 0.4810 -1.7717 1.2283 + 9100TIP3 H282693 6.630 4.822 10.935 0.0405 1.0294 -0.9045 + 9101TIP3 OH282694 11.581 5.936 10.801 -0.4890 -0.5541 0.8104 + 9101TIP3 H182695 11.532 6.002 10.751 -0.0439 -1.6324 -1.1237 + 9101TIP3 H282696 11.568 5.962 10.893 -1.5197 1.3688 0.1824 + 9102TIP3 OH282697 6.749 9.338 11.049 -0.0902 -0.2714 0.5434 + 9102TIP3 H182698 6.840 9.311 11.057 0.2139 0.4511 -0.2696 + 9102TIP3 H282699 6.707 9.269 10.999 0.0525 -0.5273 0.7783 + 9103TIP3 OH282700 4.653 2.525 9.742 -0.1546 0.9480 -0.1251 + 9103TIP3 H182701 4.741 2.492 9.729 -0.3858 0.4202 -0.3742 + 9103TIP3 H282702 4.663 2.621 9.741 0.8301 0.9716 2.7161 + 9104TIP3 OH282703 7.020 2.817 10.566 -0.5672 -0.0486 -0.4140 + 9104TIP3 H182704 6.988 2.906 10.552 -0.0427 0.5252 1.7410 + 9104TIP3 H282705 7.023 2.779 10.478 -1.2885 1.8699 -1.3294 + 9105TIP3 OH282706 10.421 5.160 7.082 -0.0145 0.4037 0.1342 + 9105TIP3 H182707 10.398 5.191 7.169 0.7317 -1.5578 1.1030 + 9105TIP3 H282708 10.373 5.078 7.072 1.5987 -0.5446 -0.3348 + 9106TIP3 OH282709 2.928 9.730 8.800 -0.2767 -0.0469 -0.1416 + 9106TIP3 H182710 2.938 9.729 8.895 0.3162 1.3918 -0.1638 + 9106TIP3 H282711 2.835 9.712 8.786 -0.1783 -1.2867 0.6469 + 9107TIP3 OH282712 7.555 8.254 12.725 0.6237 0.1576 0.3851 + 9107TIP3 H182713 7.645 8.279 12.703 0.0502 2.2224 0.1455 + 9107TIP3 H282714 7.535 8.306 12.803 -0.8004 0.7873 -0.3735 + 9108TIP3 OH282715 0.953 3.737 14.225 0.0569 -0.3035 -0.0680 + 9108TIP3 H182716 0.875 3.691 14.257 -0.1383 -0.2267 -0.4318 + 9108TIP3 H282717 1.005 3.669 14.183 0.1828 -0.3521 0.1616 + 9109TIP3 OH282718 2.112 11.109 11.152 0.3133 0.3943 -0.4944 + 9109TIP3 H182719 2.133 11.017 11.171 -1.0562 0.0681 -0.3919 + 9109TIP3 H282720 2.060 11.105 11.071 -0.0895 1.0225 -0.2734 + 9110TIP3 OH282721 0.475 0.896 9.537 -0.9255 -0.1326 0.3509 + 9110TIP3 H182722 0.558 0.941 9.516 -1.1419 1.3609 2.3788 + 9110TIP3 H282723 0.456 0.844 9.459 0.2040 2.0745 -1.5161 + 9111TIP3 OH282724 6.349 2.277 10.889 -0.3166 -0.1375 -0.3821 + 9111TIP3 H182725 6.368 2.316 10.974 -1.4110 -1.0613 0.3225 + 9111TIP3 H282726 6.429 2.289 10.839 -0.2295 1.9501 0.1788 + 9112TIP3 OH282727 6.222 9.764 11.218 -0.1464 -0.1875 0.0308 + 9112TIP3 H182728 6.276 9.706 11.164 -0.6145 -1.7977 1.2607 + 9112TIP3 H282729 6.250 9.747 11.308 -0.7182 1.0738 0.4703 + 9113TIP3 OH282730 3.314 2.233 11.331 0.1628 -0.1441 0.0854 + 9113TIP3 H182731 3.344 2.232 11.422 -0.4740 -0.2111 0.3025 + 9113TIP3 H282732 3.388 2.200 11.281 0.4013 -0.4362 0.6204 + 9114TIP3 OH282733 10.259 7.542 13.469 -0.3071 -0.3212 -0.3734 + 9114TIP3 H182734 10.244 7.619 13.415 0.9247 1.1203 1.2308 + 9114TIP3 H282735 10.353 7.525 13.461 -0.3579 -0.9316 0.2250 + 9115TIP3 OH282736 8.665 3.535 7.999 1.0429 0.3063 0.2103 + 9115TIP3 H182737 8.700 3.572 8.080 1.0481 -0.5552 0.6082 + 9115TIP3 H282738 8.741 3.522 7.943 1.4412 -1.8153 1.1731 + 9116TIP3 OH282739 2.233 7.930 15.798 -0.3155 0.1955 0.5100 + 9116TIP3 H182740 2.144 7.932 15.762 -0.1632 -1.0810 0.0109 + 9116TIP3 H282741 2.274 8.010 15.764 -0.9197 0.2140 -0.2161 + 9117TIP3 OH282742 0.875 9.945 10.938 0.0563 0.2630 0.2426 + 9117TIP3 H182743 0.854 9.997 10.861 -0.2585 0.5333 0.5072 + 9117TIP3 H282744 0.845 9.857 10.916 0.8184 0.1335 -0.3021 + 9118TIP3 OH282745 5.998 9.597 11.764 -0.4033 -0.3373 0.3135 + 9118TIP3 H182746 6.019 9.624 11.675 1.2266 -0.6742 0.5675 + 9118TIP3 H282747 6.046 9.659 11.820 0.4833 -1.5489 0.9293 + 9119TIP3 OH282748 1.546 10.995 10.247 0.1098 0.1448 -0.0972 + 9119TIP3 H182749 1.624 11.036 10.208 0.2654 -0.6162 -0.5964 + 9119TIP3 H282750 1.529 10.919 10.192 -0.7465 0.0683 0.2609 + 9120TIP3 OH282751 5.634 0.325 11.198 0.0457 0.6539 -0.0567 + 9120TIP3 H182752 5.620 0.379 11.276 -1.6121 1.2309 -0.7058 + 9120TIP3 H282753 5.658 0.239 11.233 -0.9634 0.8101 1.1160 + 9121TIP3 OH282754 7.316 1.748 8.793 0.0506 -0.1732 -0.5607 + 9121TIP3 H182755 7.282 1.730 8.881 -0.8430 2.2174 -0.3348 + 9121TIP3 H282756 7.362 1.668 8.768 -0.0097 -1.0690 1.9144 + 9122TIP3 OH282757 9.231 1.405 9.653 -0.5602 0.5515 0.5669 + 9122TIP3 H182758 9.282 1.359 9.586 -1.9410 -1.8347 1.0520 + 9122TIP3 H282759 9.255 1.497 9.643 0.9078 -0.0207 -1.7345 + 9123TIP3 OH282760 10.531 9.853 8.805 -0.2056 -0.2254 -0.0659 + 9123TIP3 H182761 10.439 9.870 8.785 0.1639 -0.8818 -2.6438 + 9123TIP3 H282762 10.575 9.935 8.780 0.0398 -0.2941 0.1443 + 9124TIP3 OH282763 2.531 4.300 14.390 -0.2005 1.0049 0.3061 + 9124TIP3 H182764 2.584 4.226 14.421 -0.0767 1.1260 0.3817 + 9124TIP3 H282765 2.587 4.377 14.403 0.4605 0.8993 -1.5798 + 9125TIP3 OH282766 11.574 10.889 8.766 -0.5990 0.0827 -0.3056 + 9125TIP3 H182767 11.511 10.827 8.803 1.3367 -0.7581 1.8359 + 9125TIP3 H282768 11.614 10.842 8.693 -1.5052 0.1528 -0.8693 + 9126TIP3 OH282769 6.931 3.095 11.345 0.2898 0.9261 0.1744 + 9126TIP3 H182770 6.947 3.026 11.409 0.1925 -1.0914 -1.8331 + 9126TIP3 H282771 7.016 3.109 11.302 -0.0158 0.9898 -0.4240 + 9127TIP3 OH282772 0.425 5.804 8.360 0.6864 0.6272 0.6307 + 9127TIP3 H182773 0.516 5.792 8.331 -0.0452 1.0072 -2.0828 + 9127TIP3 H282774 0.372 5.769 8.288 -1.4089 -1.9257 3.1491 + 9128TIP3 OH282775 6.913 8.022 12.442 0.6755 0.0779 -0.5794 + 9128TIP3 H182776 6.898 7.953 12.376 0.1857 -0.0918 -0.2978 + 9128TIP3 H282777 7.007 8.034 12.442 0.7364 -0.3355 -0.9001 + 9129TIP3 OH282778 4.360 6.385 8.236 -0.5491 -0.1179 -0.4232 + 9129TIP3 H182779 4.362 6.463 8.292 -1.7621 -1.2070 1.2564 + 9129TIP3 H282780 4.447 6.380 8.198 0.4220 0.5789 1.5755 + 9130TIP3 OH282781 2.094 4.943 11.972 -0.1143 -0.5534 0.7138 + 9130TIP3 H182782 2.071 4.988 12.054 0.0936 -0.2390 0.6031 + 9130TIP3 H282783 2.012 4.908 11.939 -0.2296 -0.5223 0.9657 + 9131TIP3 OH282784 2.349 11.375 14.804 0.0451 -0.9458 0.6160 + 9131TIP3 H182785 2.341 11.323 14.884 0.2856 -0.8469 0.7048 + 9131TIP3 H282786 2.297 11.327 14.739 -0.9414 -0.5318 1.0722 + 9132TIP3 OH282787 3.212 8.765 13.071 -0.2367 0.1971 -0.1706 + 9132TIP3 H182788 3.206 8.859 13.051 -1.8707 0.5487 1.6856 + 9132TIP3 H282789 3.194 8.722 12.987 0.7040 1.5084 -1.0877 + 9133TIP3 OH282790 1.094 11.516 13.696 0.7473 0.5959 -0.4711 + 9133TIP3 H182791 1.160 11.447 13.688 0.8683 0.2601 2.2906 + 9133TIP3 H282792 1.049 11.516 13.612 3.1363 -0.3221 -1.8547 + 9134TIP3 OH282793 7.677 9.877 11.960 -0.1536 0.1664 -0.1649 + 9134TIP3 H182794 7.746 9.943 11.952 0.8620 -0.8082 0.3467 + 9134TIP3 H282795 7.704 9.807 11.901 -0.1430 -0.6981 0.8491 + 9135TIP3 OH282796 6.326 10.897 16.133 0.0456 -0.3972 0.3135 + 9135TIP3 H182797 6.325 10.937 16.220 -0.7072 0.1953 0.0402 + 9135TIP3 H282798 6.235 10.870 16.118 0.1366 -0.3372 -0.3571 + 9136TIP3 OH282799 0.044 7.373 8.661 -0.5124 0.2889 -0.1620 + 9136TIP3 H182800 -0.029 7.321 8.693 -0.0246 -0.0405 0.4533 + 9136TIP3 H282801 0.040 7.454 8.713 -0.1673 0.0739 0.2026 + 9137TIP3 OH282802 0.039 5.191 14.122 -0.3619 -0.2883 -0.4825 + 9137TIP3 H182803 -0.039 5.153 14.161 -0.9731 -0.3396 -1.6963 + 9137TIP3 H282804 0.090 5.116 14.092 -0.4287 -0.2252 -0.7587 + 9138TIP3 OH282805 11.030 0.145 9.535 -0.6262 -0.0324 -0.9194 + 9138TIP3 H182806 11.004 0.059 9.503 -2.2644 0.6674 -1.5532 + 9138TIP3 H282807 11.022 0.139 9.631 -2.3814 -0.1028 -1.0498 + 9139TIP3 OH282808 4.223 3.806 14.577 0.2088 0.0396 -0.1225 + 9139TIP3 H182809 4.208 3.875 14.512 -0.2848 -0.7645 -0.8856 + 9139TIP3 H282810 4.173 3.732 14.545 2.8326 -1.5793 -0.8042 + 9140TIP3 OH282811 2.556 11.328 9.635 0.0964 0.6142 0.0354 + 9140TIP3 H182812 2.513 11.327 9.549 0.2335 1.9144 -0.0764 + 9140TIP3 H282813 2.486 11.314 9.697 -0.5964 2.8526 -0.1377 + 9141TIP3 OH282814 5.837 2.093 8.796 0.0003 0.2025 -0.3800 + 9141TIP3 H182815 5.758 2.126 8.753 -1.4587 1.1088 2.6911 + 9141TIP3 H282816 5.875 2.170 8.838 2.9126 -0.1103 -2.1488 + 9142TIP3 OH282817 5.541 9.502 12.763 -0.2700 0.0934 0.3458 + 9142TIP3 H182818 5.580 9.589 12.771 1.6991 -0.7471 0.2700 + 9142TIP3 H282819 5.505 9.500 12.674 -0.7735 0.9786 0.5139 + 9143TIP3 OH282820 2.855 6.844 13.039 -0.6023 -0.8457 0.2710 + 9143TIP3 H182821 2.817 6.878 13.119 0.5212 0.5691 0.2500 + 9143TIP3 H282822 2.918 6.911 13.012 -1.5817 -0.8333 -2.2830 + 9144TIP3 OH282823 5.161 5.315 8.867 0.1541 0.0343 -0.4571 + 9144TIP3 H182824 5.084 5.356 8.906 0.3055 0.5186 -0.6602 + 9144TIP3 H282825 5.127 5.237 8.823 -0.1411 -0.0414 -0.1025 + 9145TIP3 OH282826 1.295 2.825 8.994 0.0046 -0.2376 -0.2642 + 9145TIP3 H182827 1.214 2.856 8.953 0.3685 -0.8609 -1.4960 + 9145TIP3 H282828 1.267 2.758 9.056 -0.5222 0.4518 0.2629 + 9146TIP3 OH282829 9.264 10.558 15.054 -0.2536 -0.0438 0.1017 + 9146TIP3 H182830 9.350 10.559 15.011 -1.0315 -0.8756 -1.5887 + 9146TIP3 H282831 9.202 10.574 14.983 -1.5993 -1.1293 0.9758 + 9147TIP3 OH282832 6.550 5.803 8.763 0.6528 0.2537 -0.0366 + 9147TIP3 H182833 6.615 5.825 8.830 1.0031 0.2102 -0.3573 + 9147TIP3 H282834 6.592 5.735 8.710 -0.3596 -1.0869 0.8389 + 9148TIP3 OH282835 7.625 1.201 16.210 0.1104 0.2672 -0.1538 + 9148TIP3 H182836 7.560 1.160 16.153 -0.1480 0.2683 0.1401 + 9148TIP3 H282837 7.586 1.199 16.297 0.1882 0.9436 -0.1003 + 9149TIP3 OH282838 1.990 9.076 14.655 -0.1041 0.0040 0.9595 + 9149TIP3 H182839 2.061 9.139 14.666 -3.1540 3.9329 0.3065 + 9149TIP3 H282840 2.006 9.037 14.569 2.2755 -0.8376 1.7066 + 9150TIP3 OH282841 5.915 3.594 12.342 -0.2981 -0.0803 0.2970 + 9150TIP3 H182842 5.960 3.513 12.367 1.5994 0.4624 -1.1110 + 9150TIP3 H282843 5.855 3.567 12.272 0.3883 -0.2960 -0.2272 + 9151TIP3 OH282844 5.784 6.566 14.946 0.4773 0.4113 -0.0624 + 9151TIP3 H182845 5.745 6.625 15.010 -0.1986 -0.0916 -0.0093 + 9151TIP3 H282846 5.710 6.522 14.904 0.9573 -2.1427 1.5123 + 9152TIP3 OH282847 3.028 7.208 13.189 -0.0774 0.3194 0.1842 + 9152TIP3 H182848 3.084 7.216 13.267 1.2544 1.0420 -0.8153 + 9152TIP3 H282849 2.949 7.257 13.211 0.7478 1.4648 0.6700 + 9153TIP3 OH282850 5.045 0.322 8.385 -0.6039 0.0437 0.0725 + 9153TIP3 H182851 4.976 0.277 8.434 1.5346 -2.3986 1.0913 + 9153TIP3 H282852 5.039 0.286 8.296 -0.2836 -0.6252 0.3163 + 9154TIP3 OH282853 7.628 0.565 12.931 -0.0317 0.2198 0.2144 + 9154TIP3 H182854 7.675 0.504 12.987 -1.9599 1.1778 3.0621 + 9154TIP3 H282855 7.541 0.527 12.922 -0.1156 0.6853 -1.2260 + 9155TIP3 OH282856 7.987 4.596 7.995 -0.6336 0.0633 0.4801 + 9155TIP3 H182857 7.971 4.690 7.998 -0.1411 0.2048 -0.7047 + 9155TIP3 H282858 7.902 4.556 8.009 -1.2058 0.7325 -0.9049 + 9156TIP3 OH282859 4.656 3.766 15.202 0.0368 0.2546 -0.0382 + 9156TIP3 H182860 4.635 3.843 15.149 0.7301 0.1559 -0.4774 + 9156TIP3 H282861 4.672 3.697 15.137 -3.7339 -1.2057 0.3123 + 9157TIP3 OH282862 2.400 7.202 14.362 -0.4485 -0.2521 0.8676 + 9157TIP3 H182863 2.355 7.125 14.326 -0.2121 -0.1666 0.3808 + 9157TIP3 H282864 2.329 7.261 14.387 -0.6272 -0.4924 0.9351 + 9158TIP3 OH282865 5.353 10.890 16.013 0.2553 -0.5037 -0.7028 + 9158TIP3 H182866 5.337 10.883 16.107 -1.5045 -0.8248 -0.9877 + 9158TIP3 H282867 5.268 10.912 15.976 1.0527 0.2800 -2.1750 + 9159TIP3 OH282868 3.218 0.581 11.828 -0.2658 0.2291 0.2924 + 9159TIP3 H182869 3.137 0.586 11.776 -1.2869 -1.0057 1.6849 + 9159TIP3 H282870 3.236 0.488 11.835 1.4926 0.4807 -0.2205 + 9160TIP3 OH282871 6.784 1.939 9.831 -0.5119 -0.3257 0.5455 + 9160TIP3 H182872 6.857 1.894 9.874 0.5689 -0.7821 -1.6318 + 9160TIP3 H282873 6.707 1.886 9.851 0.4338 -2.1431 -0.4212 + 9161TIP3 OH282874 10.126 9.347 10.113 0.4304 0.0686 0.2933 + 9161TIP3 H182875 10.125 9.330 10.019 -0.8369 1.0283 0.0903 + 9161TIP3 H282876 10.210 9.388 10.130 2.1751 -3.1748 0.2457 + 9162TIP3 OH282877 3.172 6.808 3.172 0.3348 -0.2643 -0.0783 + 9162TIP3 H182878 3.245 6.826 3.113 -0.8775 -1.3136 -1.9972 + 9162TIP3 H282879 3.214 6.779 3.253 2.0537 0.9354 -0.4731 + 9163TIP3 OH282880 7.579 1.533 11.219 0.4132 -0.5649 -0.1867 + 9163TIP3 H182881 7.499 1.508 11.174 0.3248 2.2198 -1.8225 + 9163TIP3 H282882 7.618 1.450 11.246 -3.2371 -2.0267 1.2372 + 9164TIP3 OH282883 8.651 9.109 8.066 0.0369 0.2641 0.3377 + 9164TIP3 H182884 8.692 9.155 8.139 -0.2266 -0.0072 0.6611 + 9164TIP3 H282885 8.629 9.177 8.003 1.4231 0.3681 -0.0645 + 9165TIP3 OH282886 0.132 0.963 10.305 -0.1992 -0.3635 0.3856 + 9165TIP3 H182887 0.170 0.945 10.391 0.2942 0.3942 0.3274 + 9165TIP3 H282888 0.142 1.057 10.293 -1.4564 -0.2581 0.0542 + 9166TIP3 OH282889 0.163 3.676 11.740 -0.0048 -0.0141 -0.4201 + 9166TIP3 H182890 0.084 3.660 11.688 -0.6889 -0.6570 0.7907 + 9166TIP3 H282891 0.233 3.684 11.675 -1.0621 0.6678 -1.5288 + 9167TIP3 OH282892 9.217 6.371 10.592 0.4807 -0.3021 -0.4766 + 9167TIP3 H182893 9.267 6.303 10.545 2.2794 0.6781 -0.0581 + 9167TIP3 H282894 9.220 6.447 10.534 0.7256 0.2135 0.2035 + 9168TIP3 OH282895 9.775 3.261 15.759 -0.1648 0.2684 -0.3633 + 9168TIP3 H182896 9.723 3.334 15.725 -1.6813 -1.0220 -0.9627 + 9168TIP3 H282897 9.710 3.202 15.798 0.7794 -1.6338 -1.5351 + 9169TIP3 OH282898 5.739 10.886 10.981 0.1686 0.1917 -0.2778 + 9169TIP3 H182899 5.666 10.941 10.954 -0.4935 0.6455 2.2243 + 9169TIP3 H282900 5.770 10.846 10.900 -2.9335 -0.1257 -1.4237 + 9170TIP3 OH282901 5.858 7.606 13.186 0.2652 -0.3395 -0.2500 + 9170TIP3 H182902 5.835 7.542 13.253 0.1413 0.2543 0.2825 + 9170TIP3 H282903 5.939 7.646 13.218 0.6136 -0.5743 -0.8252 + 9171TIP3 OH282904 3.270 7.373 10.909 0.3498 -0.5502 -0.3051 + 9171TIP3 H182905 3.343 7.314 10.930 1.4333 0.5122 -0.9564 + 9171TIP3 H282906 3.310 7.442 10.856 -1.0662 0.2913 -0.3173 + 9172TIP3 OH282907 2.878 0.076 14.700 -0.6079 -0.0511 -0.2155 + 9172TIP3 H182908 2.864 0.148 14.762 1.6420 1.3794 -1.2319 + 9172TIP3 H282909 2.970 0.051 14.713 -0.8473 -1.5374 -1.1558 + 9173TIP3 OH282910 10.761 0.281 9.999 -0.3541 1.0753 0.2085 + 9173TIP3 H182911 10.789 0.323 10.080 -0.3937 0.3904 0.5929 + 9173TIP3 H282912 10.691 0.336 9.966 0.3710 1.9471 0.0762 + 9174TIP3 OH282913 10.253 3.905 15.675 -0.8010 0.5313 -0.1084 + 9174TIP3 H182914 10.288 3.924 15.588 -0.0752 -0.4021 -0.0256 + 9174TIP3 H282915 10.164 3.941 15.673 -0.7552 0.6054 -1.1965 + 9175TIP3 OH282916 10.732 3.748 9.032 0.2089 0.1133 0.0089 + 9175TIP3 H182917 10.774 3.752 9.118 -1.3400 0.8327 0.7670 + 9175TIP3 H282918 10.779 3.813 8.980 0.0245 0.9410 0.8498 + 9176TIP3 OH282919 10.674 7.441 13.953 0.2121 0.1084 0.2105 + 9176TIP3 H182920 10.750 7.494 13.927 -0.2343 1.2018 1.0881 + 9176TIP3 H282921 10.632 7.418 13.870 -0.2360 2.1051 -0.1522 + 9177TIP3 OH282922 4.834 0.952 15.334 0.4793 0.3512 0.2401 + 9177TIP3 H182923 4.872 0.994 15.258 -1.9981 0.2183 -1.1773 + 9177TIP3 H282924 4.838 1.018 15.403 4.0929 -0.0143 0.5504 + 9178TIP3 OH282925 2.914 8.332 10.658 0.0986 -0.2733 0.7203 + 9178TIP3 H182926 2.909 8.263 10.592 -0.0715 -0.8817 1.3592 + 9178TIP3 H282927 2.829 8.375 10.654 0.7226 0.9328 -0.7516 + 9179TIP3 OH282928 1.768 7.847 10.882 0.2959 -0.2176 0.3420 + 9179TIP3 H182929 1.840 7.909 10.893 0.3274 -0.1895 -0.0230 + 9179TIP3 H282930 1.809 7.768 10.846 0.0958 -0.0821 -0.1934 + 9180TIP3 OH282931 4.511 8.871 12.085 0.1331 0.0087 -0.2628 + 9180TIP3 H182932 4.436 8.812 12.089 0.5892 -0.6005 -0.6292 + 9180TIP3 H282933 4.474 8.954 12.054 -0.3063 -0.4369 -0.9481 + 9181TIP3 OH282934 10.514 6.415 12.104 0.2319 -0.0406 0.0959 + 9181TIP3 H182935 10.502 6.325 12.074 1.1860 -0.1269 -0.0499 + 9181TIP3 H282936 10.592 6.446 12.057 -1.1557 1.5142 -1.3217 + 9182TIP3 OH282937 10.211 2.308 14.825 -1.1507 -0.5676 -0.2014 + 9182TIP3 H182938 10.143 2.244 14.805 -1.1433 -0.3119 -1.0815 + 9182TIP3 H282939 10.168 2.393 14.815 -1.1719 -0.4133 1.0035 + 9183TIP3 OH282940 0.514 6.891 15.133 -0.0825 -0.0871 -0.1149 + 9183TIP3 H182941 0.423 6.913 15.157 -0.3293 -0.9462 -0.2559 + 9183TIP3 H282942 0.507 6.851 15.047 0.4905 0.2452 -0.3199 + 9184TIP3 OH282943 4.830 0.559 13.291 0.2426 0.6726 0.5346 + 9184TIP3 H182944 4.873 0.477 13.316 -0.9851 0.2329 1.2685 + 9184TIP3 H282945 4.753 0.531 13.240 0.5835 1.4299 -0.4290 + 9185TIP3 OH282946 1.141 0.195 12.216 0.1787 -0.6050 -0.0126 + 9185TIP3 H182947 1.202 0.268 12.208 0.3726 -0.7687 -0.0397 + 9185TIP3 H282948 1.056 0.236 12.232 0.2208 -0.3607 -0.4044 + 9186TIP3 OH282949 0.233 8.479 12.603 0.2541 0.4419 -0.0805 + 9186TIP3 H182950 0.266 8.393 12.629 1.2092 0.9803 0.5546 + 9186TIP3 H282951 0.227 8.474 12.508 0.5912 -0.2230 -0.0763 + 9187TIP3 OH282952 5.614 1.196 8.342 -0.5607 -0.2627 0.0186 + 9187TIP3 H182953 5.533 1.231 8.305 -1.8880 -1.4124 1.7260 + 9187TIP3 H282954 5.596 1.182 8.434 2.0112 0.5985 0.7552 + 9188TIP3 OH282955 7.801 7.416 14.131 0.0194 0.4523 -0.2422 + 9188TIP3 H182956 7.794 7.484 14.064 0.4887 -0.0210 -0.7892 + 9188TIP3 H282957 7.837 7.461 14.208 -0.6602 1.0293 -0.2528 + 9189TIP3 OH282958 2.067 2.565 11.560 0.0710 -0.1305 -0.1116 + 9189TIP3 H182959 2.118 2.637 11.598 -0.1539 -0.4142 0.7334 + 9189TIP3 H282960 2.067 2.497 11.627 -0.8283 -0.4101 -0.3813 + 9190TIP3 OH282961 5.185 4.321 12.073 -0.4173 0.1860 0.2725 + 9190TIP3 H182962 5.166 4.415 12.070 0.4659 0.3488 -1.6028 + 9190TIP3 H282963 5.138 4.284 11.999 1.8732 -0.2676 -1.0456 + 9191TIP3 OH282964 1.799 2.891 13.660 -0.2227 0.0260 0.1476 + 9191TIP3 H182965 1.773 2.981 13.677 -2.3645 0.1423 -2.9010 + 9191TIP3 H282966 1.867 2.899 13.592 -0.5010 -0.6405 -0.2146 + 9192TIP3 OH282967 10.143 1.509 13.657 -0.3591 0.3168 -0.6723 + 9192TIP3 H182968 10.122 1.556 13.576 1.8490 0.8310 -1.0132 + 9192TIP3 H282969 10.059 1.497 13.701 -1.4398 1.2113 -2.4065 + 9193TIP3 OH282970 1.488 11.162 14.753 -0.5271 0.5325 0.4416 + 9193TIP3 H182971 1.413 11.124 14.707 -0.5527 1.6875 -0.5121 + 9193TIP3 H282972 1.500 11.248 14.713 1.0797 0.5303 0.8288 + 9194TIP3 OH282973 7.693 9.303 7.756 0.0452 -0.2862 0.0433 + 9194TIP3 H182974 7.616 9.246 7.764 0.8865 -2.1400 -3.1983 + 9194TIP3 H282975 7.764 9.254 7.797 0.1596 -0.0841 0.0900 + 9195TIP3 OH282976 6.834 4.950 10.679 0.7253 -0.6577 -0.0497 + 9195TIP3 H182977 6.766 4.884 10.696 -0.4408 0.3593 -0.5630 + 9195TIP3 H282978 6.868 4.927 10.592 0.2809 -0.5654 -0.2525 + 9196TIP3 OH282979 7.188 4.602 11.201 -0.3781 -0.5465 -0.0295 + 9196TIP3 H182980 7.097 4.572 11.210 -0.3650 -0.5577 0.0614 + 9196TIP3 H282981 7.236 4.524 11.174 -0.2528 -0.7365 0.7116 + 9197TIP3 OH282982 9.082 4.389 11.712 -0.0839 0.4622 0.2383 + 9197TIP3 H182983 9.169 4.368 11.680 0.4270 1.5159 0.8770 + 9197TIP3 H282984 9.050 4.458 11.654 -0.1879 0.5914 0.4455 + 9198TIP3 OH282985 8.453 6.421 9.996 0.0873 0.2821 0.5725 + 9198TIP3 H182986 8.516 6.348 9.994 1.0000 1.0580 -0.8828 + 9198TIP3 H282987 8.376 6.387 9.951 -0.0668 -0.2588 1.2253 + 9199TIP3 OH282988 4.869 9.804 13.961 -0.0425 -0.0453 0.1868 + 9199TIP3 H182989 4.852 9.895 13.983 -1.7834 -0.6950 1.8300 + 9199TIP3 H282990 4.861 9.800 13.865 -2.4396 1.1188 0.2665 + 9200TIP3 OH282991 1.689 4.823 14.690 0.0158 0.4736 -0.6103 + 9200TIP3 H182992 1.640 4.783 14.619 -0.7214 0.8261 -0.3097 + 9200TIP3 H282993 1.696 4.755 14.757 -0.8705 0.6979 -0.2753 + 9201TIP3 OH282994 2.206 4.872 13.280 -0.1043 0.0919 -0.5309 + 9201TIP3 H182995 2.125 4.822 13.287 0.1289 -0.2811 -0.4560 + 9201TIP3 H282996 2.182 4.961 13.308 -0.8906 0.4314 -2.1982 + 9202TIP3 OH282997 3.679 1.092 11.796 -0.2685 -0.4813 0.4491 + 9202TIP3 H182998 3.602 1.148 11.804 0.3280 0.4301 -0.0003 + 9202TIP3 H282999 3.651 1.020 11.741 -1.3673 -1.2396 1.9369 + 9203TIP3 OH283000 11.149 2.826 10.271 0.3387 -0.2070 0.1453 + 9203TIP3 H183001 11.230 2.825 10.220 -0.0195 -0.7940 -0.4334 + 9203TIP3 H283002 11.079 2.825 10.206 -0.1417 0.7185 0.6358 + 9204TIP3 OH283003 0.904 1.335 12.802 -0.2154 -0.4288 0.0703 + 9204TIP3 H183004 0.844 1.274 12.758 0.0970 -0.0616 -0.9014 + 9204TIP3 H283005 0.846 1.398 12.845 -0.5806 0.4431 -1.6001 + 9205TIP3 OH283006 10.030 8.953 10.076 0.2530 -0.6608 0.1398 + 9205TIP3 H183007 10.039 8.977 9.984 0.5090 0.0566 0.3383 + 9205TIP3 H283008 10.113 8.981 10.116 0.2928 -1.3033 0.5154 + 9206TIP3 OH283009 7.181 5.854 12.305 0.3747 0.4067 0.5151 + 9206TIP3 H183010 7.265 5.859 12.261 0.5362 -0.0768 0.7700 + 9206TIP3 H283011 7.116 5.861 12.235 0.6056 -2.6738 -0.1159 + 9207TIP3 OH283012 5.055 0.938 11.382 0.9666 -0.4538 0.3991 + 9207TIP3 H183013 5.132 0.941 11.440 1.6676 -1.8518 -0.4110 + 9207TIP3 H283014 5.089 0.957 11.295 0.3323 -0.7105 0.0860 + 9208TIP3 OH283015 5.785 11.460 10.497 0.3275 0.5563 -0.1976 + 9208TIP3 H183016 5.788 11.428 10.587 -0.0689 -0.2894 -0.4751 + 9208TIP3 H283017 5.691 11.467 10.477 0.4083 1.3092 -0.3515 + 9209TIP3 OH283018 9.995 5.700 15.073 -0.1890 0.4990 -0.2419 + 9209TIP3 H183019 9.994 5.617 15.121 -0.2708 0.1389 -0.8434 + 9209TIP3 H283020 9.924 5.691 15.009 0.7079 0.4490 -1.2652 + 9210TIP3 OH283021 3.964 0.405 9.303 0.0502 0.3087 -0.3674 + 9210TIP3 H183022 3.891 0.348 9.280 1.5150 -1.6391 -0.5033 + 9210TIP3 H283023 3.969 0.469 9.232 -1.5092 0.4873 -0.3377 + 9211TIP3 OH283024 6.575 8.675 14.940 0.2216 -0.5443 -0.1964 + 9211TIP3 H183025 6.550 8.719 15.021 1.2615 -1.0038 0.4000 + 9211TIP3 H283026 6.512 8.706 14.875 -0.0556 0.5641 0.5685 + 9212TIP3 OH283027 5.585 1.246 12.455 -0.2552 -0.1580 0.0105 + 9212TIP3 H183028 5.637 1.166 12.446 -0.9039 -0.4371 -1.7455 + 9212TIP3 H283029 5.608 1.281 12.540 0.4371 -1.9518 0.5966 + 9213TIP3 OH283030 8.355 10.285 10.442 0.7162 -0.2919 -0.0115 + 9213TIP3 H183031 8.382 10.212 10.386 2.3723 -0.7516 1.2946 + 9213TIP3 H283032 8.398 10.362 10.404 -0.1587 -0.1594 -0.7633 + 9214TIP3 OH283033 10.142 9.892 12.303 -0.0851 -0.4202 -0.1929 + 9214TIP3 H183034 10.237 9.887 12.290 -0.0553 1.0517 -0.7970 + 9214TIP3 H283035 10.108 9.812 12.264 0.6624 0.5010 -2.9367 + 9215TIP3 OH283036 3.593 8.280 13.522 -0.2677 -0.0853 0.4598 + 9215TIP3 H183037 3.672 8.227 13.535 -1.4608 -1.5576 2.4054 + 9215TIP3 H283038 3.625 8.370 13.519 1.6566 -0.7474 -0.9285 + 9216TIP3 OH283039 8.775 2.021 16.184 -0.0110 0.2095 0.5987 + 9216TIP3 H183040 8.775 2.117 16.181 1.3237 0.2096 0.1241 + 9216TIP3 H283041 8.868 1.997 16.186 -0.3172 -1.0257 2.6249 + 9217TIP3 OH283042 0.471 5.604 15.347 -0.1989 -0.1885 0.1849 + 9217TIP3 H183043 0.478 5.508 15.341 -1.3982 -0.2268 -1.1075 + 9217TIP3 H283044 0.418 5.629 15.272 -1.7414 1.2913 1.6741 + 9218TIP3 OH283045 3.453 11.493 12.496 1.0388 -0.1496 -0.1604 + 9218TIP3 H183046 3.525 11.469 12.438 0.4065 1.2020 -1.5688 + 9218TIP3 H283047 3.480 11.575 12.536 0.4196 0.2121 -0.4699 + 9219TIP3 OH283048 7.378 5.103 8.533 -0.6563 0.0781 0.0838 + 9219TIP3 H183049 7.300 5.088 8.480 -1.0721 -0.1097 0.7262 + 9219TIP3 H283050 7.359 5.058 8.616 -0.5647 1.4273 0.8738 + 9220TIP3 OH283051 1.573 10.759 14.862 -0.2712 0.2073 -0.7724 + 9220TIP3 H183052 1.502 10.765 14.798 0.3526 0.4168 -1.4649 + 9220TIP3 H283053 1.529 10.762 14.947 -1.0950 0.2121 -1.1832 + 9221TIP3 OH283054 4.385 10.609 8.495 0.3803 0.4595 -0.5608 + 9221TIP3 H183055 4.460 10.555 8.468 0.8932 0.7242 0.2689 + 9221TIP3 H283056 4.425 10.678 8.548 -0.5548 -0.0639 0.8955 + 9222TIP3 OH283057 7.122 3.617 14.826 -0.0826 0.2613 -0.1441 + 9222TIP3 H183058 7.099 3.710 14.825 -0.2968 0.2058 -0.3530 + 9222TIP3 H283059 7.184 3.609 14.899 -0.9915 0.3434 0.6693 + 9223TIP3 OH283060 4.436 11.418 11.767 0.4342 0.4108 -0.4803 + 9223TIP3 H183061 4.486 11.376 11.837 -2.3741 -0.5095 1.1469 + 9223TIP3 H283062 4.414 11.504 11.802 0.9730 0.8708 -1.2413 + 9224TIP3 OH283063 0.209 1.096 9.439 -0.0065 0.0374 0.0176 + 9224TIP3 H183064 0.235 1.180 9.476 1.4239 -0.2447 -0.2940 + 9224TIP3 H283065 0.114 1.103 9.427 -0.1857 0.9303 1.6681 + 9225TIP3 OH283066 4.214 3.115 13.338 -0.3264 -0.4674 -0.3747 + 9225TIP3 H183067 4.163 3.078 13.411 0.5163 1.0641 1.0573 + 9225TIP3 H283068 4.155 3.109 13.262 -2.1708 0.0461 0.9279 + 9226TIP3 OH283069 6.549 7.155 9.011 -0.0886 -0.4547 0.0465 + 9226TIP3 H183070 6.509 7.139 9.096 -0.2523 -1.5119 -0.2116 + 9226TIP3 H283071 6.482 7.128 8.948 -0.7080 2.0632 -0.4800 + 9227TIP3 OH283072 2.223 1.761 12.486 0.5102 0.3885 0.5029 + 9227TIP3 H183073 2.202 1.855 12.488 0.2070 0.3067 2.0994 + 9227TIP3 H283074 2.297 1.755 12.426 -0.2673 1.4708 -0.6315 + 9228TIP3 OH283075 7.319 7.789 10.070 0.0114 -0.0632 -0.0738 + 9228TIP3 H183076 7.268 7.719 10.110 -0.4588 0.5469 0.4102 + 9228TIP3 H283077 7.254 7.850 10.035 0.3581 1.2926 1.5340 + 9229TIP3 OH283078 9.142 1.540 11.825 -0.2329 0.4422 0.4172 + 9229TIP3 H183079 9.200 1.527 11.901 2.0084 -1.4646 -1.4377 + 9229TIP3 H283080 9.094 1.457 11.817 0.9929 -0.1658 -1.2799 + 9230TIP3 OH283081 10.168 3.807 13.019 0.3307 -0.3362 -0.2149 + 9230TIP3 H183082 10.243 3.761 12.983 -0.1181 -0.5432 -0.9130 + 9230TIP3 H283083 10.205 3.870 13.081 1.2444 0.7767 -1.8025 + 9231TIP3 OH283084 6.285 7.888 13.356 0.1115 -0.1464 -0.3621 + 9231TIP3 H183085 6.289 7.910 13.449 -2.1783 2.1020 -0.7002 + 9231TIP3 H283086 6.377 7.886 13.328 0.7760 1.1138 1.5280 + 9232TIP3 OH283087 6.662 2.599 9.806 0.5438 -0.4005 -0.2651 + 9232TIP3 H183088 6.662 2.628 9.897 -1.5357 -0.4721 -0.1886 + 9232TIP3 H283089 6.706 2.669 9.758 0.0590 0.5116 0.5767 + 9233TIP3 OH283090 9.272 1.742 15.429 0.0124 0.5160 0.1691 + 9233TIP3 H183091 9.240 1.831 15.445 0.4512 0.4904 1.2152 + 9233TIP3 H283092 9.198 1.698 15.386 -0.3156 1.2880 -0.0821 + 9234TIP3 OH283093 5.978 3.219 11.691 0.3987 -0.0915 -0.1217 + 9234TIP3 H183094 6.033 3.226 11.613 -0.4112 1.4348 -0.5892 + 9234TIP3 H283095 5.890 3.202 11.657 0.6945 -4.4610 0.6609 + 9235TIP3 OH283096 2.577 3.935 10.685 -0.1599 -0.5771 -0.8004 + 9235TIP3 H183097 2.481 3.934 10.682 -0.1580 -1.8990 -0.9538 + 9235TIP3 H283098 2.603 3.951 10.594 -0.2306 -0.5802 -0.8211 + 9236TIP3 OH283099 7.620 2.654 9.083 0.5097 0.1059 -0.0744 + 9236TIP3 H183100 7.649 2.593 9.015 1.3030 -0.8706 1.0986 + 9236TIP3 H283101 7.526 2.636 9.093 0.9735 -1.9742 1.2101 + 9237TIP3 OH283102 10.640 5.777 12.450 0.4299 0.0012 -0.2128 + 9237TIP3 H183103 10.636 5.681 12.448 0.9149 -0.0265 -0.0829 + 9237TIP3 H283104 10.554 5.805 12.420 0.7630 -0.4768 -1.7354 + 9238TIP3 OH283105 4.305 7.595 12.601 0.7976 -0.2705 0.6025 + 9238TIP3 H183106 4.265 7.598 12.687 0.9841 -1.3319 0.7402 + 9238TIP3 H283107 4.397 7.620 12.616 0.3514 1.7618 0.3449 + 9239TIP3 OH283108 2.817 5.686 12.926 -0.0028 0.5467 -0.3788 + 9239TIP3 H183109 2.782 5.745 12.858 -0.0370 0.4721 -0.4264 + 9239TIP3 H283110 2.741 5.635 12.954 0.0308 0.5144 -0.3484 + 9240TIP3 OH283111 7.449 0.893 9.456 -0.0575 0.1794 -0.3168 + 9240TIP3 H183112 7.540 0.871 9.437 0.0697 0.8942 -0.5569 + 9240TIP3 H283113 7.431 0.851 9.540 0.3728 -0.2860 -0.4533 + 9241TIP3 OH283114 5.585 9.591 13.261 0.2056 -0.2615 0.4055 + 9241TIP3 H183115 5.574 9.499 13.239 -0.1542 0.2642 -1.8658 + 9241TIP3 H283116 5.498 9.622 13.285 0.0305 -0.1785 -0.3177 + 9242TIP3 OH283117 3.531 3.568 13.244 -0.0168 -0.1908 -0.1328 + 9242TIP3 H183118 3.576 3.490 13.275 -2.1546 -0.9306 1.3590 + 9242TIP3 H283119 3.544 3.633 13.313 -2.0789 -0.7947 0.9109 + 9243TIP3 OH283120 8.803 4.595 8.671 -0.6251 -0.0406 -0.3062 + 9243TIP3 H183121 8.744 4.574 8.743 -0.4022 -0.5585 -0.2691 + 9243TIP3 H283122 8.844 4.678 8.696 1.0146 -1.2079 1.1720 + 9244TIP3 OH283123 5.411 8.540 12.988 -0.1064 -0.1085 0.3756 + 9244TIP3 H183124 5.391 8.633 12.977 -0.3003 0.1046 2.2352 + 9244TIP3 H283125 5.381 8.499 12.907 -0.3668 1.3825 -0.3140 + 9245TIP3 OH283126 7.406 4.818 11.763 0.1304 -0.3473 0.0410 + 9245TIP3 H183127 7.500 4.818 11.781 0.2942 0.7533 -0.6949 + 9245TIP3 H283128 7.367 4.773 11.838 1.1655 0.1165 0.8851 + 9246TIP3 OH283129 5.886 3.031 14.617 0.3549 -0.0852 -0.0460 + 9246TIP3 H183130 5.851 2.991 14.697 3.0624 -1.2034 0.6991 + 9246TIP3 H283131 5.958 3.087 14.648 -0.8437 2.4136 -1.4396 + 9247TIP3 OH283132 5.223 11.129 9.726 0.0074 0.1897 1.1238 + 9247TIP3 H183133 5.214 11.203 9.786 0.7797 -0.7817 2.4886 + 9247TIP3 H283134 5.312 11.097 9.740 -0.0505 -0.5333 -0.0103 + 9248TIP3 OH283135 3.560 10.133 11.676 -0.0539 -0.5442 0.4931 + 9248TIP3 H183136 3.472 10.115 11.643 -0.5301 -0.6127 1.7440 + 9248TIP3 H283137 3.582 10.056 11.728 0.6172 -0.3939 0.4346 + 9249TIP3 OH283138 7.846 1.484 10.615 0.1310 0.3903 0.4537 + 9249TIP3 H183139 7.935 1.486 10.648 0.5911 0.7372 -0.7667 + 9249TIP3 H283140 7.819 1.576 10.613 0.4335 0.4679 -0.9388 + 9250TIP3 OH283141 11.236 4.072 7.837 -0.3890 -0.0512 -1.0406 + 9250TIP3 H183142 11.254 3.993 7.785 -0.5915 0.4363 -1.8656 + 9250TIP3 H283143 11.239 4.143 7.774 1.2971 0.8091 -0.0666 + 9251TIP3 OH283144 2.268 8.558 13.993 0.0096 -0.2048 -0.1412 + 9251TIP3 H183145 2.261 8.650 13.967 1.8487 -0.8302 -3.3131 + 9251TIP3 H283146 2.362 8.540 13.994 -0.2335 -1.7670 1.8403 + 9252TIP3 OH283147 4.934 3.649 9.572 -0.0616 -0.4534 -0.3911 + 9252TIP3 H183148 4.930 3.579 9.507 0.4749 1.5046 -2.6562 + 9252TIP3 H283149 5.012 3.700 9.549 -0.5566 1.0413 1.0119 + 9253TIP3 OH283150 4.811 2.710 11.524 0.0361 -0.0669 0.0601 + 9253TIP3 H183151 4.796 2.731 11.616 -0.9372 -1.3105 0.2079 + 9253TIP3 H283152 4.737 2.748 11.477 0.2371 0.0728 -0.1530 + 9254TIP3 OH283153 5.606 10.823 12.148 0.6006 0.3007 -0.1824 + 9254TIP3 H183154 5.700 10.841 12.157 0.7584 -0.7206 0.3955 + 9254TIP3 H283155 5.602 10.728 12.132 -0.2837 0.5004 -1.2072 + 9255TIP3 OH283156 7.840 5.499 9.841 -0.2360 -0.4530 0.0164 + 9255TIP3 H183157 7.827 5.593 9.828 1.8084 -0.1844 -0.5674 + 9255TIP3 H283158 7.838 5.462 9.752 0.9444 -0.6363 0.0504 + 9256TIP3 OH283159 3.687 10.490 9.157 0.0988 -0.4961 0.3503 + 9256TIP3 H183160 3.670 10.447 9.073 -1.9224 1.5596 -0.3967 + 9256TIP3 H283161 3.728 10.573 9.134 0.8211 -0.4919 1.5324 + 9257TIP3 OH283162 8.230 2.531 10.305 0.3411 -0.1409 0.4855 + 9257TIP3 H183163 8.175 2.462 10.267 -0.8152 0.5196 0.9121 + 9257TIP3 H283164 8.297 2.483 10.354 -0.8374 -0.9866 1.3312 + 9258TIP3 OH283165 5.673 9.944 9.109 -0.4390 -0.3369 -0.3178 + 9258TIP3 H183166 5.619 10.021 9.090 -0.5253 -0.1142 0.8077 + 9258TIP3 H283167 5.689 9.948 9.203 0.6604 -0.9836 -0.4617 + 9259TIP3 OH283168 8.139 0.200 9.833 0.8035 0.1086 0.0802 + 9259TIP3 H183169 8.125 0.189 9.927 -0.8209 -1.7825 -0.3127 + 9259TIP3 H283170 8.215 0.146 9.813 0.2932 -0.6206 0.0962 + 9260TIP3 OH283171 11.380 10.525 11.269 0.6145 0.6632 0.2480 + 9260TIP3 H183172 11.449 10.464 11.295 0.3633 1.0469 1.9245 + 9260TIP3 H283173 11.418 10.612 11.280 0.5572 0.8477 -0.9154 + 9261TIP3 OH283174 8.213 3.033 14.893 -0.1279 -0.5406 -0.0982 + 9261TIP3 H183175 8.253 2.980 14.824 1.8370 -1.3281 1.5476 + 9261TIP3 H283176 8.172 3.106 14.846 0.2337 -1.5765 -2.1543 + 9262TIP3 OH283177 8.812 6.489 13.562 0.1397 -1.0542 -0.0741 + 9262TIP3 H183178 8.720 6.464 13.559 -0.4898 1.0406 0.2143 + 9262TIP3 H283179 8.844 6.449 13.643 -0.7232 -1.1971 0.2132 + 9263TIP3 OH283180 5.208 3.867 8.994 0.1097 0.1831 -0.2142 + 9263TIP3 H183181 5.254 3.828 9.067 0.6140 -2.4077 -1.8020 + 9263TIP3 H283182 5.119 3.831 8.999 0.4263 -0.8482 -1.3804 + 9264TIP3 OH283183 1.183 9.279 8.904 0.4727 -0.3595 -0.0395 + 9264TIP3 H183184 1.179 9.286 8.809 -0.9664 0.6887 0.0759 + 9264TIP3 H283185 1.110 9.221 8.927 2.2296 -2.6063 0.3050 + 9265TIP3 OH283186 11.317 1.097 9.655 -0.4028 0.4277 0.0547 + 9265TIP3 H183187 11.380 1.027 9.673 0.0727 1.0720 1.0250 + 9265TIP3 H283188 11.319 1.107 9.560 0.2590 -0.2139 -0.0100 + 9266TIP3 OH283189 4.777 1.190 12.175 -0.0496 0.0351 -0.0498 + 9266TIP3 H183190 4.819 1.147 12.101 -2.2570 0.0583 -1.4285 + 9266TIP3 H283191 4.817 1.150 12.252 0.3926 -2.0536 -1.2674 + 9267TIP3 OH283192 1.881 7.747 13.983 0.4385 0.2987 -0.2910 + 9267TIP3 H183193 1.923 7.768 14.066 -1.1629 -0.3588 0.7202 + 9267TIP3 H283194 1.948 7.768 13.917 1.4688 1.5749 1.0857 + 9268TIP3 OH283195 10.962 0.245 7.918 0.9888 -0.8093 0.2647 + 9268TIP3 H183196 10.958 0.291 8.001 -0.0010 0.1014 -0.2701 + 9268TIP3 H283197 10.908 0.167 7.930 1.2461 -0.9313 0.6246 + 9269TIP3 OH283198 9.595 11.467 11.367 0.2070 0.5692 0.2563 + 9269TIP3 H183199 9.671 11.410 11.379 -0.3362 -0.2811 -0.2204 + 9269TIP3 H283200 9.528 11.410 11.329 -1.1515 0.9429 1.9540 + 9270TIP3 OH283201 11.679 8.692 11.065 0.4813 0.5188 -0.1171 + 9270TIP3 H183202 11.754 8.721 11.013 2.1550 -1.8458 0.8135 + 9270TIP3 H283203 11.613 8.668 10.999 1.0084 1.3924 -0.9947 + 9271TIP3 OH283204 5.473 10.967 13.740 -0.5219 0.5251 -0.0992 + 9271TIP3 H183205 5.509 11.011 13.662 -0.1764 2.8667 1.2884 + 9271TIP3 H283206 5.549 10.950 13.795 -0.9710 0.9050 0.6592 + 9272TIP3 OH283207 8.591 5.792 11.160 0.0840 0.1020 -0.0969 + 9272TIP3 H183208 8.647 5.851 11.109 -0.3386 1.3300 0.7898 + 9272TIP3 H283209 8.502 5.818 11.137 -0.1093 0.6278 1.1767 + 9273TIP3 OH283210 11.195 4.805 14.198 0.5241 -0.0122 -0.0083 + 9273TIP3 H183211 11.140 4.883 14.192 -0.0209 -0.3818 0.1628 + 9273TIP3 H283212 11.149 4.747 14.260 0.1417 -1.1011 -1.2676 + 9274TIP3 OH283213 1.994 7.125 10.949 -0.1234 0.0720 0.4937 + 9274TIP3 H183214 1.965 7.191 11.013 -1.9626 0.1775 -0.3809 + 9274TIP3 H283215 1.998 7.044 10.999 -0.9513 0.2693 0.9075 + 9275TIP3 OH283216 2.531 2.068 11.881 -0.2351 0.7965 0.0861 + 9275TIP3 H183217 2.592 2.000 11.854 -0.3132 0.3961 0.8982 + 9275TIP3 H283218 2.582 2.126 11.937 -0.1427 1.4766 -0.6839 + 9276TIP3 OH283219 0.360 5.497 10.487 -0.5991 -0.7125 -0.0222 + 9276TIP3 H183220 0.424 5.447 10.436 -1.9697 -1.9360 -0.6211 + 9276TIP3 H283221 0.371 5.465 10.577 0.7536 0.3160 0.2069 + 9277TIP3 OH283222 8.698 11.239 12.723 -0.1102 0.5291 0.0925 + 9277TIP3 H183223 8.632 11.307 12.712 -1.0977 -0.4416 -0.1104 + 9277TIP3 H283224 8.780 11.287 12.735 -1.1252 1.7988 2.5240 + 9278TIP3 OH283225 10.150 2.903 10.671 -0.3604 0.3097 -0.1410 + 9278TIP3 H183226 10.102 2.979 10.641 -0.9932 0.3542 0.9304 + 9278TIP3 H283227 10.219 2.890 10.605 0.2013 2.2121 0.0159 + 9279TIP3 OH283228 3.172 10.996 12.344 0.6632 0.3264 -0.0694 + 9279TIP3 H183229 3.268 10.988 12.341 0.6786 0.4723 0.0139 + 9279TIP3 H283230 3.150 10.988 12.436 0.4978 -0.7389 -0.1929 + 9280TIP3 OH283231 0.902 9.410 13.702 -0.0816 -0.4946 0.1444 + 9280TIP3 H183232 0.827 9.389 13.647 -1.1254 2.5927 0.1940 + 9280TIP3 H283233 0.969 9.346 13.677 -2.0221 -2.0651 -1.3630 + 9281TIP3 OH283234 1.636 7.701 14.715 0.1496 -0.3591 -0.1485 + 9281TIP3 H183235 1.630 7.747 14.632 -1.3730 -1.0749 -0.4823 + 9281TIP3 H283236 1.601 7.614 14.696 -0.4477 -0.4591 1.2863 + 9282TIP3 OH283237 3.268 0.325 16.651 0.3741 0.4070 -0.1506 + 9282TIP3 H183238 3.242 0.240 16.685 0.7874 0.0393 -0.7451 + 9282TIP3 H283239 3.309 0.369 16.726 0.4837 -0.0526 0.0632 + 9283TIP3 OH283240 6.458 1.540 9.248 0.0300 0.0631 0.1087 + 9283TIP3 H183241 6.366 1.523 9.227 -0.0122 -0.5196 0.7298 + 9283TIP3 H283242 6.467 1.636 9.242 -0.5202 0.0942 -0.3060 + 9284TIP3 OH283243 2.392 3.342 14.302 0.0777 0.3277 -0.0535 + 9284TIP3 H183244 2.381 3.257 14.344 1.5681 0.3279 0.3797 + 9284TIP3 H283245 2.311 3.389 14.323 0.0572 -0.2814 1.3770 + 9285TIP3 OH283246 5.739 1.325 14.174 -0.4741 -0.0419 0.2274 + 9285TIP3 H183247 5.732 1.304 14.267 -1.9647 -0.0684 0.1315 + 9285TIP3 H283248 5.657 1.368 14.152 -1.2948 -2.2848 -1.6395 + 9286TIP3 OH283249 9.965 3.662 14.243 0.9260 -0.1265 0.1691 + 9286TIP3 H183250 9.950 3.586 14.187 0.6732 0.3354 -0.3910 + 9286TIP3 H283251 9.922 3.640 14.325 1.5688 -0.9405 0.3054 + 9287TIP3 OH283252 4.054 8.433 13.417 0.2040 -0.2064 0.2991 + 9287TIP3 H183253 4.142 8.464 13.398 0.6048 -0.7127 1.2702 + 9287TIP3 H283254 4.049 8.429 13.513 -1.3566 1.1586 0.3170 + 9288TIP3 OH283255 7.631 4.147 11.901 0.3005 -0.6782 -0.0886 + 9288TIP3 H183256 7.545 4.113 11.923 0.4511 -0.7651 0.3690 + 9288TIP3 H283257 7.618 4.192 11.817 -0.2768 -0.3348 0.1778 + 9289TIP3 OH283258 8.783 10.534 14.608 0.1821 -0.4093 0.5226 + 9289TIP3 H183259 8.762 10.501 14.695 0.2831 0.1831 0.7759 + 9289TIP3 H283260 8.698 10.541 14.564 0.2797 -2.5428 -0.1197 + 9290TIP3 OH283261 9.663 9.607 9.371 0.2877 0.9018 0.0732 + 9290TIP3 H183262 9.589 9.626 9.428 -1.5905 1.1688 -2.2710 + 9290TIP3 H283263 9.723 9.556 9.425 -2.0673 -0.2206 1.8043 + 9291TIP3 OH283264 6.750 3.438 13.688 -0.3468 0.2532 0.3213 + 9291TIP3 H183265 6.744 3.529 13.659 0.7908 0.2920 0.1426 + 9291TIP3 H283266 6.827 3.403 13.642 -2.4444 -1.6941 -1.9688 + 9292TIP3 OH283267 0.553 4.661 11.968 0.0146 -0.2463 0.6026 + 9292TIP3 H183268 0.521 4.752 11.960 1.0134 0.0422 -0.3844 + 9292TIP3 H283269 0.501 4.613 11.903 1.1971 0.1363 -0.6809 + 9293TIP3 OH283270 1.444 5.897 14.545 -0.2129 0.4283 0.1967 + 9293TIP3 H183271 1.467 5.804 14.550 -0.8680 0.2985 0.8660 + 9293TIP3 H283272 1.529 5.942 14.545 0.0950 -0.1325 0.5718 + 9294TIP3 OH283273 2.251 9.304 13.430 -0.5666 0.0272 -0.9216 + 9294TIP3 H183274 2.252 9.397 13.453 -2.8356 0.3037 -1.6368 + 9294TIP3 H283275 2.162 9.288 13.399 0.4901 -1.7743 -3.4009 + 9295TIP3 OH283276 4.596 0.998 8.791 -0.4082 -0.4574 -0.0382 + 9295TIP3 H183277 4.671 0.955 8.833 -1.1433 -2.6763 -0.8653 + 9295TIP3 H283278 4.623 1.008 8.700 -0.3341 0.7330 0.0938 + 9296TIP3 OH283279 1.961 9.076 11.702 -0.2463 0.2429 0.1789 + 9296TIP3 H183280 1.934 9.054 11.791 -0.5341 2.0309 0.5850 + 9296TIP3 H283281 2.026 9.146 11.713 0.6608 -0.3708 -0.9835 + 9297TIP3 OH283282 2.164 9.392 9.062 -0.2260 -0.4872 -0.1164 + 9297TIP3 H183283 2.245 9.373 9.015 0.3090 -0.7554 0.8807 + 9297TIP3 H283284 2.154 9.319 9.123 -0.1246 0.5398 1.1823 + 9298TIP3 OH283285 9.853 3.397 15.198 0.2933 0.3211 0.0301 + 9298TIP3 H183286 9.766 3.413 15.163 -0.3673 2.0061 2.2002 + 9298TIP3 H283287 9.845 3.313 15.245 0.3155 -0.3024 -1.0365 + 9299TIP3 OH283288 5.432 3.509 11.304 -0.2501 -0.6127 0.0433 + 9299TIP3 H183289 5.362 3.444 11.292 0.3852 -1.4340 0.7083 + 9299TIP3 H283290 5.512 3.464 11.278 0.2444 -0.2039 0.8251 + 9300TIP3 OH283291 10.904 8.132 12.206 -0.2672 -0.2280 0.8644 + 9300TIP3 H183292 10.866 8.219 12.215 0.4551 0.2595 -0.5191 + 9300TIP3 H283293 10.993 8.148 12.174 -0.2587 -1.4725 0.2026 + 9301TIP3 OH283294 11.072 3.467 14.154 -0.2268 -0.5358 -0.2197 + 9301TIP3 H183295 11.160 3.431 14.156 -0.6686 -1.6214 1.0916 + 9301TIP3 H283296 11.075 3.534 14.086 1.8495 0.0961 0.4287 + 9302TIP3 OH283297 11.277 10.944 11.870 -0.0171 -0.3315 -0.7288 + 9302TIP3 H183298 11.285 10.967 11.962 1.1947 0.4252 -1.0119 + 9302TIP3 H283299 11.360 10.969 11.831 0.3618 -2.6549 -1.6187 + 9303TIP3 OH283300 11.452 8.009 9.486 0.3877 0.0725 -0.0921 + 9303TIP3 H183301 11.534 8.040 9.446 -0.2752 0.9190 -0.8452 + 9303TIP3 H283302 11.434 7.926 9.443 0.7581 -0.0220 -0.0671 + 9304TIP3 OH283303 5.650 4.530 14.119 -0.1456 0.0466 -0.0453 + 9304TIP3 H183304 5.593 4.493 14.186 -0.8363 -0.6095 -0.9731 + 9304TIP3 H283305 5.739 4.513 14.151 -0.4656 -0.2090 0.7255 + 9305TIP3 OH283306 10.012 0.555 13.793 0.2790 -0.0363 0.2838 + 9305TIP3 H183307 9.927 0.599 13.792 -0.3345 -1.1856 -0.1451 + 9305TIP3 H283308 10.074 0.623 13.767 -0.5400 0.7573 0.3396 + 9306TIP3 OH283309 7.478 1.678 8.265 -0.8352 -0.0401 -0.4300 + 9306TIP3 H183310 7.531 1.603 8.238 2.6431 1.5632 1.2671 + 9306TIP3 H283311 7.450 1.718 8.183 1.0123 -0.7571 -1.4786 + 9307TIP3 OH283312 9.399 9.637 12.730 -0.8609 -0.2264 -0.4149 + 9307TIP3 H183313 9.348 9.625 12.650 -0.7760 -0.2426 -0.4671 + 9307TIP3 H283314 9.341 9.607 12.800 -0.4433 -1.5326 -0.5882 + 9308TIP3 OH283315 5.320 4.190 11.200 -0.1546 0.4471 0.6556 + 9308TIP3 H183316 5.408 4.163 11.174 0.1224 2.2059 -0.3519 + 9308TIP3 H283317 5.332 4.230 11.286 -0.5390 -2.2705 2.0720 + 9309TIP3 OH283318 9.458 2.180 12.340 -0.7890 0.4459 0.0986 + 9309TIP3 H183319 9.539 2.138 12.371 -1.6870 0.6701 2.9862 + 9309TIP3 H283320 9.459 2.164 12.245 2.5928 0.4178 -0.0017 + 9310TIP3 OH283321 10.390 7.356 11.160 -0.6671 0.4711 0.2678 + 9310TIP3 H183322 10.481 7.373 11.139 -0.9983 1.7171 -0.2912 + 9310TIP3 H283323 10.390 7.271 11.203 0.7769 0.5527 0.4714 + 9311TIP3 OH283324 10.563 5.780 11.477 -0.1202 -0.6739 -0.7714 + 9311TIP3 H183325 10.556 5.852 11.540 -2.0094 -1.5413 0.0610 + 9311TIP3 H283326 10.521 5.814 11.398 -0.4759 -0.6467 -0.5731 + 9312TIP3 OH283327 7.494 4.650 12.873 0.1110 -0.1959 0.1701 + 9312TIP3 H183328 7.559 4.686 12.814 1.5131 0.3921 1.9787 + 9312TIP3 H283329 7.411 4.687 12.843 0.8335 0.4478 -1.1150 + 9313TIP3 OH283330 10.727 10.058 14.313 0.5117 0.0358 -0.2741 + 9313TIP3 H183331 10.729 10.100 14.226 0.0771 -2.3602 -1.5348 + 9313TIP3 H283332 10.635 10.059 14.337 0.5654 0.2456 -0.0774 + 9314TIP3 OH283333 0.455 9.476 11.682 -0.0059 0.1321 -0.2301 + 9314TIP3 H183334 0.543 9.439 11.686 -1.3164 -3.3505 -0.3486 + 9314TIP3 H283335 0.414 9.452 11.765 -1.3119 0.4185 -0.7536 + 9315TIP3 OH283336 6.917 2.911 15.245 -0.0524 -0.0080 0.5073 + 9315TIP3 H183337 6.919 2.975 15.175 -0.5450 -0.0328 0.4653 + 9315TIP3 H283338 6.947 2.830 15.205 -1.1662 -0.2330 0.0901 + 9316TIP3 OH283339 6.316 4.003 14.580 -0.5679 0.5527 -0.0475 + 9316TIP3 H183340 6.275 4.017 14.666 -2.4028 -0.9725 -0.6257 + 9316TIP3 H283341 6.405 4.036 14.591 -0.1244 -1.3133 3.0318 + 9317TIP3 OH283342 4.404 0.452 15.701 0.3403 -0.1293 -0.1944 + 9317TIP3 H183343 4.496 0.432 15.685 0.8504 2.8834 -1.7370 + 9317TIP3 H283344 4.405 0.517 15.771 -0.8410 -1.5541 1.2325 + 9318TIP3 OH283345 0.221 5.011 9.809 -0.4985 0.1365 0.3513 + 9318TIP3 H183346 0.315 5.003 9.825 -0.2651 3.6303 1.6051 + 9318TIP3 H283347 0.182 4.939 9.859 1.4604 -2.7821 -1.9416 + 9319TIP3 OH283348 2.045 6.943 9.069 -0.7154 -0.2159 0.0366 + 9319TIP3 H183349 2.135 6.926 9.042 -0.4180 2.9606 -1.4045 + 9319TIP3 H283350 2.051 6.962 9.163 0.0098 -0.6403 0.0833 + 9320TIP3 OH283351 10.039 5.723 14.704 -0.1781 -0.0009 0.3131 + 9320TIP3 H183352 9.966 5.740 14.644 -0.5730 -0.0357 0.7773 + 9320TIP3 H283353 10.099 5.667 14.653 -0.1250 0.6125 -0.3158 + 9321TIP3 OH283354 3.819 10.699 11.601 0.1541 0.3456 -0.0472 + 9321TIP3 H183355 3.822 10.713 11.507 2.0817 0.7507 0.0503 + 9321TIP3 H283356 3.882 10.630 11.618 1.4265 1.7380 1.1645 + 9322TIP3 OH283357 1.923 7.144 8.919 -0.2704 0.0821 0.2106 + 9322TIP3 H183358 2.002 7.152 8.865 -2.0677 0.0166 -2.6610 + 9322TIP3 H283359 1.943 7.075 8.981 2.1601 0.5719 0.0758 + 9323TIP3 OH283360 10.206 8.364 14.892 0.4195 -0.2597 0.1944 + 9323TIP3 H183361 10.125 8.414 14.907 0.7592 0.8162 -1.2653 + 9323TIP3 H283362 10.207 8.349 14.797 1.3519 -1.2967 0.3501 + 9324TIP3 OH283363 7.451 0.287 9.737 0.0367 -0.4804 0.0642 + 9324TIP3 H183364 7.448 0.313 9.645 1.0834 0.0326 0.1569 + 9324TIP3 H283365 7.534 0.239 9.746 0.6715 0.7162 1.0247 + 9325TIP3 OH283366 8.061 3.661 8.886 0.7669 0.4300 -0.4540 + 9325TIP3 H183367 8.085 3.678 8.795 2.3923 -0.6168 -0.2640 + 9325TIP3 H283368 8.012 3.579 8.883 1.4840 -0.0191 -0.3405 + 9326TIP3 OH283369 6.076 1.040 13.173 0.8406 -0.0544 -0.5603 + 9326TIP3 H183370 6.049 1.074 13.258 -1.3655 1.2943 -1.7169 + 9326TIP3 H283371 6.117 0.956 13.193 -2.1145 -1.1413 1.6683 + 9327TIP3 OH283372 2.664 9.514 7.382 0.8983 -0.2824 0.7154 + 9327TIP3 H183373 2.602 9.547 7.317 -1.4500 -0.5213 2.7006 + 9327TIP3 H283374 2.705 9.438 7.340 0.0855 0.0690 -0.7753 + 9328TIP3 OH283375 5.248 2.762 12.921 -0.2420 -0.1357 0.2654 + 9328TIP3 H183376 5.197 2.728 12.994 0.7130 0.2513 1.1319 + 9328TIP3 H283377 5.311 2.822 12.961 3.6505 -3.5023 -0.1681 + 9329TIP3 OH283378 4.324 9.022 9.863 0.8642 0.0984 0.0525 + 9329TIP3 H183379 4.263 8.975 9.921 0.8131 0.1055 0.0049 + 9329TIP3 H283380 4.269 9.086 9.818 0.8329 -0.1455 -0.2672 + 9330TIP3 OH283381 0.596 11.515 11.008 -0.7133 0.2314 0.4849 + 9330TIP3 H183382 0.631 11.555 10.929 1.7129 -1.5113 0.5502 + 9330TIP3 H283383 0.605 11.582 11.075 -1.8138 1.3560 -0.4326 + 9331TIP3 OH283384 5.247 10.272 13.009 -0.0725 -0.0229 0.7099 + 9331TIP3 H183385 5.303 10.263 13.086 1.5144 -0.0648 -0.3977 + 9331TIP3 H283386 5.220 10.364 13.008 -0.3169 -0.0787 1.4226 + 9332TIP3 OH283387 7.756 1.215 9.497 -0.1181 0.7138 -0.2361 + 9332TIP3 H183388 7.776 1.149 9.431 -0.6377 0.9850 -0.6720 + 9332TIP3 H283389 7.661 1.224 9.494 -0.0397 1.6356 -0.3442 + 9333TIP3 OH283390 8.024 0.597 14.750 -0.0026 0.2160 -0.3749 + 9333TIP3 H183391 7.998 0.689 14.758 0.6534 0.4757 -1.1112 + 9333TIP3 H283392 8.026 0.565 14.840 -3.7464 -0.0993 -0.2380 + 9334TIP3 OH283393 1.721 9.970 14.777 0.0859 0.3605 0.2551 + 9334TIP3 H183394 1.793 10.027 14.804 0.1220 -0.1220 1.2234 + 9334TIP3 H283395 1.760 9.906 14.719 0.1878 0.8562 -0.2350 + 9335TIP3 OH283396 7.631 2.832 14.606 -0.0334 0.1147 -0.3105 + 9335TIP3 H183397 7.548 2.797 14.573 0.8292 -0.8526 -1.5655 + 9335TIP3 H283398 7.620 2.833 14.701 -1.1221 -0.9716 -0.3980 + 9336TIP3 OH283399 10.975 9.204 15.616 -0.1543 0.0676 0.2684 + 9336TIP3 H183400 11.031 9.168 15.685 0.7377 1.3544 0.2520 + 9336TIP3 H283401 10.904 9.248 15.664 0.5741 1.1369 0.4105 + 9337TIP3 OH283402 9.880 5.412 10.596 -0.0203 0.2926 -0.5794 + 9337TIP3 H183403 9.872 5.418 10.501 0.4317 -1.4953 -0.7523 + 9337TIP3 H283404 9.961 5.364 10.611 -1.3978 -1.8302 0.6351 + 9338TIP3 OH283405 0.558 9.768 13.282 0.2209 0.2551 0.3666 + 9338TIP3 H183406 0.552 9.814 13.366 -0.2539 -0.6433 0.8425 + 9338TIP3 H283407 0.652 9.758 13.266 0.3285 1.2383 0.3294 + 9339TIP3 OH283408 5.492 2.236 14.554 -0.3434 0.0261 -0.2503 + 9339TIP3 H183409 5.483 2.328 14.578 -0.3023 -0.3910 1.5660 + 9339TIP3 H283410 5.565 2.234 14.492 0.6839 1.0800 0.8547 + 9340TIP3 OH283411 2.206 11.415 11.487 -0.0431 0.4455 -0.2158 + 9340TIP3 H183412 2.165 11.467 11.557 1.5823 2.8286 -0.9153 + 9340TIP3 H283413 2.195 11.324 11.515 -1.3623 1.2170 2.0345 + 9341TIP3 OH283414 2.449 5.396 9.192 -0.1408 -0.1429 -0.1089 + 9341TIP3 H183415 2.456 5.301 9.195 -1.8910 -0.3773 -1.5749 + 9341TIP3 H283416 2.459 5.417 9.099 0.5539 1.1529 0.2402 + 9342TIP3 OH283417 6.803 9.669 8.274 0.2856 0.1149 -0.0545 + 9342TIP3 H183418 6.761 9.738 8.324 -1.0843 -1.4381 1.0652 + 9342TIP3 H283419 6.805 9.702 8.184 0.9104 2.1104 0.6315 + 9343TIP3 OH283420 2.500 6.053 9.150 0.3075 0.0117 -0.5359 + 9343TIP3 H183421 2.448 6.048 9.230 1.8815 -4.5002 0.4901 + 9343TIP3 H283422 2.436 6.047 9.079 -0.8405 -0.8882 0.5410 + 9344TIP3 OH283423 11.634 7.769 8.762 0.0294 0.2737 0.2537 + 9344TIP3 H183424 11.622 7.705 8.832 -2.6936 -0.8123 -1.0387 + 9344TIP3 H283425 11.724 7.798 8.771 0.7295 -2.1400 2.2468 + 9345TIP3 OH283426 5.516 11.244 8.426 0.2570 0.0245 -0.1951 + 9345TIP3 H183427 5.439 11.193 8.454 0.2997 0.5901 1.0027 + 9345TIP3 H283428 5.572 11.179 8.383 0.0377 -0.8488 0.7671 + 9346TIP3 OH283429 8.558 9.261 9.445 -0.2041 0.0297 -0.1601 + 9346TIP3 H183430 8.527 9.171 9.457 1.0843 -0.2523 1.3152 + 9346TIP3 H283431 8.604 9.260 9.362 -0.0102 -0.7411 -0.0472 + 9347TIP3 OH283432 1.496 1.009 9.860 -0.1525 0.3955 0.5457 + 9347TIP3 H183433 1.591 1.019 9.864 -0.1757 0.4657 0.9312 + 9347TIP3 H283434 1.481 0.915 9.869 -0.1796 0.5009 1.8208 + 9348TIP3 OH283435 4.321 8.043 12.184 0.2929 0.4206 -0.0106 + 9348TIP3 H183436 4.406 8.051 12.228 0.3970 -0.8790 0.0862 + 9348TIP3 H283437 4.338 7.983 12.111 -0.2295 1.3270 -0.9027 + 9349TIP3 OH283438 0.412 2.525 8.277 -0.1017 0.5047 -0.4120 + 9349TIP3 H183439 0.466 2.536 8.199 0.6637 -3.3053 -0.6058 + 9349TIP3 H283440 0.345 2.462 8.251 -0.9082 0.4970 1.5239 + 9350TIP3 OH283441 7.075 3.724 15.519 -0.0253 -0.0124 0.2021 + 9350TIP3 H183442 7.039 3.719 15.607 0.5420 -2.5704 0.3607 + 9350TIP3 H283443 7.131 3.647 15.511 1.7228 1.3325 -1.6451 + 9351TIP3 OH283444 3.632 9.198 12.812 0.3348 -0.1625 -0.1000 + 9351TIP3 H183445 3.714 9.153 12.832 0.3319 -0.9333 -1.6915 + 9351TIP3 H283446 3.659 9.282 12.776 0.3934 -0.0423 0.2181 + 9352TIP3 OH283447 3.742 7.383 8.687 0.4480 0.2021 0.0659 + 9352TIP3 H183448 3.797 7.343 8.620 -0.6810 0.0302 -0.7823 + 9352TIP3 H283449 3.654 7.384 8.649 -0.3275 -0.3552 1.7259 + 9353TIP3 OH283450 11.299 10.488 14.482 0.3492 -0.1216 -0.7769 + 9353TIP3 H183451 11.376 10.465 14.533 -0.3870 -2.2166 -0.4854 + 9353TIP3 H283452 11.233 10.512 14.547 -0.2116 -1.5715 -0.7760 + 9354TIP3 OH283453 7.227 3.500 15.545 -0.4495 -0.4639 -0.7624 + 9354TIP3 H183454 7.194 3.414 15.517 2.0832 -1.0886 -2.1126 + 9354TIP3 H283455 7.290 3.480 15.614 -0.5438 0.3936 -0.4192 + 9355TIP3 OH283456 10.021 0.252 9.037 0.1755 -0.2281 0.0759 + 9355TIP3 H183457 10.089 0.292 9.090 -0.8484 1.3828 0.2299 + 9355TIP3 H283458 10.068 0.209 8.965 1.4095 -0.3588 0.9380 + 9356TIP3 OH283459 0.638 4.597 11.679 0.4877 0.3059 -0.0930 + 9356TIP3 H183460 0.595 4.651 11.612 -2.8893 -0.5555 1.2076 + 9356TIP3 H283461 0.663 4.660 11.747 -0.6054 0.6182 0.0391 + 9357TIP3 OH283462 9.560 11.322 12.575 0.1032 0.3756 0.1197 + 9357TIP3 H183463 9.570 11.229 12.558 -0.4658 0.1523 0.9760 + 9357TIP3 H283464 9.648 11.359 12.562 -0.1171 0.1438 -2.6188 + 9358TIP3 OH283465 5.326 0.036 15.338 0.1234 -0.3836 0.6630 + 9358TIP3 H183466 5.352 0.122 15.304 -2.5166 0.4028 0.3943 + 9358TIP3 H283467 5.254 0.055 15.399 -0.2103 -2.3663 0.9554 + 9359TIP3 OH283468 11.660 10.947 11.160 -0.0221 -0.3422 -0.3907 + 9359TIP3 H183469 11.659 10.988 11.246 -1.9088 0.0296 -0.5524 + 9359TIP3 H283470 11.662 10.853 11.178 1.9989 -0.2779 -0.0082 + 9360TIP3 OH283471 2.042 0.221 12.955 -0.1604 0.2806 0.0770 + 9360TIP3 H183472 2.017 0.295 12.901 -0.5052 1.1338 1.3596 + 9360TIP3 H283473 1.970 0.158 12.944 -0.5151 0.6945 0.0063 + 9361TIP3 OH283474 6.385 1.193 13.172 -0.4102 0.1774 0.0721 + 9361TIP3 H183475 6.421 1.152 13.250 -0.8176 0.7545 0.5704 + 9361TIP3 H283476 6.334 1.123 13.130 -0.3609 -0.0736 0.4266 + 9362TIP3 OH283477 6.458 3.648 10.098 0.2066 -0.1623 0.4795 + 9362TIP3 H183478 6.448 3.609 10.185 0.1478 -1.9867 -0.2799 + 9362TIP3 H283479 6.378 3.698 10.085 0.9840 1.6176 2.1395 + 9363TIP3 OH283480 2.701 1.707 12.663 -0.1265 -0.2679 -0.5680 + 9363TIP3 H183481 2.747 1.727 12.744 0.4550 2.9773 -1.5531 + 9363TIP3 H283482 2.754 1.639 12.621 -0.2563 -1.7380 1.5260 + 9364TIP3 OH283483 0.040 8.672 11.319 -0.1500 0.0388 0.4911 + 9364TIP3 H183484 0.018 8.689 11.227 -0.7057 -1.0275 0.4152 + 9364TIP3 H283485 0.104 8.600 11.315 0.2539 0.3697 0.9153 + 9365TIP3 OH283486 10.515 6.678 8.750 -0.2095 0.8580 -0.3653 + 9365TIP3 H183487 10.464 6.600 8.771 -0.3943 0.7641 -1.1268 + 9365TIP3 H283488 10.605 6.656 8.773 -0.4183 0.7971 0.3932 + 9366TIP3 OH283489 9.846 7.667 14.444 -0.5417 -0.5426 0.2335 + 9366TIP3 H183490 9.780 7.625 14.499 1.5948 -0.3415 3.2121 + 9366TIP3 H283491 9.877 7.741 14.496 1.4492 -0.1728 -1.3470 + 9367TIP3 OH283492 0.122 8.861 7.665 0.3298 0.2398 0.4411 + 9367TIP3 H183493 0.179 8.934 7.690 0.4763 0.2822 -0.0089 + 9367TIP3 H283494 0.174 8.783 7.684 1.6092 0.2876 -2.3286 + 9368TIP3 OH283495 2.983 1.739 12.462 -0.2784 -0.2756 0.3526 + 9368TIP3 H183496 2.921 1.667 12.472 -0.7729 0.1124 0.1048 + 9368TIP3 H283497 3.068 1.700 12.482 -0.3711 -1.2460 -0.9648 + 9369TIP3 OH283498 2.798 9.116 14.865 0.4731 0.1324 -0.1890 + 9369TIP3 H183499 2.892 9.105 14.848 0.6523 -0.6172 1.1260 + 9369TIP3 H283500 2.757 9.040 14.822 0.5584 0.0290 -0.0879 + 9370TIP3 OH283501 11.148 9.676 13.121 0.4880 -0.5190 0.1842 + 9370TIP3 H183502 11.148 9.728 13.041 0.1729 1.3191 1.3420 + 9370TIP3 H283503 11.239 9.675 13.149 0.6808 -1.5765 -0.4265 + 9371TIP3 OH283504 11.298 5.780 13.153 -0.4334 0.6120 0.3329 + 9371TIP3 H183505 11.243 5.826 13.217 -1.8465 0.1417 -0.5042 + 9371TIP3 H283506 11.258 5.800 13.068 -0.3086 -1.1064 -0.1611 + 9372TIP3 OH283507 7.069 2.787 13.947 -0.1091 0.8211 -0.0252 + 9372TIP3 H183508 7.085 2.785 13.853 -1.0329 -1.5737 -0.1970 + 9372TIP3 H283509 7.153 2.765 13.987 0.4391 2.4398 -0.2107 + 9373TIP3 OH283510 8.549 7.969 11.677 0.0746 -0.0854 -0.6144 + 9373TIP3 H183511 8.476 7.960 11.739 -0.6885 1.3682 -1.2669 + 9373TIP3 H283512 8.582 8.058 11.692 1.4306 -0.5531 -0.6686 + 9374TIP3 OH283513 5.240 5.884 13.394 0.4678 -0.2704 0.4998 + 9374TIP3 H183514 5.192 5.915 13.317 3.9163 0.3625 -1.6700 + 9374TIP3 H283515 5.294 5.959 13.419 -0.8640 -0.3123 3.9656 + 9375TIP3 OH283516 0.585 3.378 14.200 -0.8401 0.3783 -0.7184 + 9375TIP3 H183517 0.557 3.390 14.110 -0.5520 -0.7667 -0.9695 + 9375TIP3 H283518 0.558 3.289 14.223 1.3713 -0.3094 -0.5453 + 9376TIP3 OH283519 8.890 11.634 16.265 -0.2500 0.3619 0.1571 + 9376TIP3 H183520 8.973 11.613 16.223 0.3497 0.3589 1.3056 + 9376TIP3 H283521 8.823 11.612 16.199 0.6336 0.0980 -0.6710 + 9377TIP3 OH283522 6.967 9.431 11.314 0.2149 -0.1398 -0.1012 + 9377TIP3 H183523 6.973 9.511 11.261 -0.7500 -0.6504 -1.0255 + 9377TIP3 H283524 6.885 9.441 11.363 0.1444 -0.5112 -0.1401 + 9378TIP3 OH283525 9.865 4.570 12.872 -0.4542 0.1697 0.3629 + 9378TIP3 H183526 9.833 4.582 12.961 -1.9128 -0.4809 -0.0466 + 9378TIP3 H283527 9.959 4.556 12.881 -0.5195 0.5584 1.7507 + 9379TIP3 OH283528 8.287 0.015 9.566 0.6118 -0.5756 0.2521 + 9379TIP3 H183529 8.356 0.052 9.510 0.9163 -0.3073 0.7985 + 9379TIP3 H283530 8.334 -0.033 9.634 0.2312 -1.5326 -0.1356 + 9380TIP3 OH283531 1.129 3.369 7.481 -0.1559 -0.0252 0.1839 + 9380TIP3 H183532 1.152 3.280 7.456 1.3017 -0.5255 2.8414 + 9380TIP3 H283533 1.184 3.425 7.427 -2.3924 -0.4974 -2.8538 + 9381TIP3 OH283534 6.329 0.011 10.424 0.5056 -0.2881 0.1616 + 9381TIP3 H183535 6.304 0.041 10.511 2.8897 -1.8442 1.4923 + 9381TIP3 H283536 6.249 -0.027 10.388 -0.7187 1.0591 1.3444 + 9382TIP3 OH283537 7.634 7.347 13.457 -0.2665 0.1903 -0.2897 + 9382TIP3 H183538 7.645 7.254 13.474 -0.8063 0.2695 0.5169 + 9382TIP3 H283539 7.561 7.374 13.513 -1.9304 0.5396 -2.4684 + 9383TIP3 OH283540 7.990 8.533 14.341 0.0267 0.0831 -0.1505 + 9383TIP3 H183541 7.985 8.440 14.362 -1.0748 0.1699 0.0668 + 9383TIP3 H283542 8.062 8.566 14.395 0.1068 -0.5496 0.1458 + 9384TIP3 OH283543 7.168 6.190 12.662 0.7377 -0.1857 -0.2234 + 9384TIP3 H183544 7.179 6.108 12.615 2.3489 -1.0235 1.4734 + 9384TIP3 H283545 7.082 6.222 12.635 -0.6187 -3.1821 0.1217 + 9385TIP3 OH283546 10.015 3.384 11.305 0.1831 0.1705 -0.4478 + 9385TIP3 H183547 10.066 3.431 11.240 0.5219 1.3430 0.6297 + 9385TIP3 H283548 9.999 3.298 11.266 3.8588 -0.6853 -0.4300 + 9386TIP3 OH283549 7.677 9.426 10.974 -0.4016 -0.3887 0.1265 + 9386TIP3 H183550 7.734 9.400 11.046 -0.8197 0.2117 0.6779 + 9386TIP3 H283551 7.692 9.358 10.907 0.1899 -0.8000 0.6570 + 9387TIP3 OH283552 0.856 9.310 14.273 0.0069 0.2158 0.0795 + 9387TIP3 H183553 0.864 9.394 14.318 1.9521 -0.2675 0.7236 + 9387TIP3 H283554 0.946 9.286 14.250 -0.2574 -2.5020 1.4808 + 9388TIP3 OH283555 8.114 2.427 14.308 -0.3536 0.3454 -0.4611 + 9388TIP3 H183556 8.151 2.359 14.364 1.4793 1.5591 -0.1066 + 9388TIP3 H283557 8.036 2.387 14.269 -0.0337 -1.5030 0.6886 + 9389TIP3 OH283558 2.081 1.252 14.068 -0.1386 -0.2751 0.3846 + 9389TIP3 H183559 2.023 1.235 14.142 -0.0854 -0.2445 0.4327 + 9389TIP3 H283560 2.077 1.172 14.016 -0.7198 -0.0378 0.0567 + 9390TIP3 OH283561 1.975 11.050 10.244 0.1045 0.1632 -0.3184 + 9390TIP3 H183562 2.022 11.131 10.266 0.7803 -0.1630 -0.5188 + 9390TIP3 H283563 1.904 11.079 10.186 -1.6769 1.0336 2.1396 + 9391TIP3 OH283564 9.737 3.676 11.046 0.1223 -0.1090 -0.0736 + 9391TIP3 H183565 9.651 3.717 11.057 0.0057 -0.3811 0.0402 + 9391TIP3 H283566 9.762 3.650 11.135 0.8954 1.1098 0.0911 + 9392TIP3 OH283567 1.860 10.350 7.950 0.1249 -0.3818 -0.1540 + 9392TIP3 H183568 1.865 10.287 7.878 1.2178 0.7269 -1.0941 + 9392TIP3 H283569 1.830 10.298 8.025 -0.0992 -1.7702 -1.1539 + 9393TIP3 OH283570 2.055 10.703 14.057 0.6592 0.0546 -0.0669 + 9393TIP3 H183571 1.985 10.763 14.029 1.0141 0.2066 -0.6585 + 9393TIP3 H283572 2.092 10.744 14.135 0.4464 0.2616 -0.0733 + 9394TIP3 OH283573 7.195 8.006 13.478 -0.9709 -0.3924 -0.0226 + 9394TIP3 H183574 7.113 7.964 13.504 -1.2577 -0.0025 -0.2871 + 9394TIP3 H283575 7.262 7.939 13.492 -1.1673 -0.3290 1.3164 + 9395TIP3 OH283576 3.525 1.386 15.072 -0.3832 0.0157 -0.0149 + 9395TIP3 H183577 3.607 1.344 15.044 0.4975 0.2555 2.0457 + 9395TIP3 H283578 3.456 1.327 15.042 0.7505 -2.3831 1.8002 + 9396TIP3 OH283579 10.969 3.719 13.575 -0.2276 0.4425 0.5680 + 9396TIP3 H183580 10.908 3.731 13.648 -0.3862 -2.2903 0.9762 + 9396TIP3 H283581 11.055 3.729 13.614 -0.2923 -1.6329 1.3364 + 9397TIP3 OH283582 2.588 0.264 15.510 0.0450 0.3139 0.4183 + 9397TIP3 H183583 2.636 0.341 15.539 0.6984 0.2058 -0.3336 + 9397TIP3 H283584 2.497 0.292 15.506 -0.1400 0.2553 2.7949 + 9398TIP3 OH283585 5.854 2.971 13.855 -0.0226 0.7098 -0.6859 + 9398TIP3 H183586 5.809 2.992 13.773 -1.3180 3.1680 0.5790 + 9398TIP3 H283587 5.800 2.902 13.895 -0.1164 0.4456 -1.2517 + 9399TIP3 OH283588 6.389 1.456 14.775 -0.0556 0.6194 -0.4968 + 9399TIP3 H183589 6.358 1.408 14.698 1.0517 -0.1649 -0.4834 + 9399TIP3 H283590 6.317 1.515 14.797 -0.6622 0.3738 -1.7195 + 9400TIP3 OH283591 11.305 2.926 13.691 0.1943 -0.1930 -0.2345 + 9400TIP3 H183592 11.329 2.958 13.605 0.1901 0.8442 0.1337 + 9400TIP3 H283593 11.289 2.833 13.679 -0.3120 0.0390 -1.4541 + 9401TIP3 OH283594 2.691 4.798 9.761 -0.0414 0.6412 0.2813 + 9401TIP3 H183595 2.647 4.818 9.844 -0.0674 0.4851 0.3045 + 9401TIP3 H283596 2.773 4.846 9.765 0.4367 -0.1953 0.8463 + 9402TIP3 OH283597 9.958 6.502 9.516 -0.3490 0.1984 -0.5952 + 9402TIP3 H183598 9.923 6.440 9.580 -0.1071 -0.1340 -0.7836 + 9402TIP3 H283599 9.959 6.586 9.562 2.2864 -0.4709 0.7506 + 9403TIP3 OH283600 10.942 11.375 9.949 -0.6440 -0.3575 0.4738 + 9403TIP3 H183601 10.942 11.350 10.041 1.2524 2.7917 1.4767 + 9403TIP3 H283602 10.869 11.436 9.941 0.4196 0.9742 0.4837 + 9404TIP3 OH283603 0.564 1.009 11.903 0.2919 -0.3434 0.4019 + 9404TIP3 H183604 0.506 0.935 11.922 0.7863 -0.6954 0.5451 + 9404TIP3 H283605 0.515 1.085 11.932 0.4478 -0.7501 1.8025 + 9405TIP3 OH283606 4.645 0.670 8.839 0.1040 0.2075 0.1208 + 9405TIP3 H183607 4.699 0.748 8.829 -0.2829 0.6271 1.1729 + 9405TIP3 H283608 4.572 0.698 8.894 -0.9763 -0.4506 -0.9285 + 9406TIP3 OH283609 11.556 3.336 11.893 -0.5249 -0.4218 0.0430 + 9406TIP3 H183610 11.538 3.243 11.881 -0.3573 -0.4871 0.2930 + 9406TIP3 H283611 11.607 3.341 11.974 0.3608 -0.2058 -0.5173 + 9407TIP3 OH283612 0.300 0.643 9.932 -0.3059 0.4632 -0.3741 + 9407TIP3 H183613 0.286 0.728 9.972 0.1155 0.7697 -0.8592 + 9407TIP3 H283614 0.386 0.650 9.890 -0.2381 -0.2212 -0.3641 + 9408TIP3 OH283615 1.022 2.123 10.544 0.2930 0.2400 -0.2528 + 9408TIP3 H183616 0.960 2.051 10.551 0.4187 0.1031 -0.5326 + 9408TIP3 H283617 1.108 2.084 10.560 0.3693 0.3094 -0.4794 + 9409TIP3 OH283618 7.817 1.211 15.611 -0.0035 -0.0937 0.0367 + 9409TIP3 H183619 7.762 1.143 15.573 0.4485 0.5669 -1.9392 + 9409TIP3 H283620 7.755 1.280 15.636 -0.2137 0.1398 -1.0589 + 9410TIP3 OH283621 4.136 8.807 8.942 0.0723 -0.3187 -0.3116 + 9410TIP3 H183622 4.073 8.776 9.007 1.0094 -0.2374 0.6439 + 9410TIP3 H283623 4.122 8.902 8.938 -2.6074 -0.6427 -3.0406 + 9411TIP3 OH283624 11.064 4.750 10.756 0.3956 0.1482 -0.1903 + 9411TIP3 H183625 11.119 4.683 10.796 0.1849 -0.2438 -0.5553 + 9411TIP3 H283626 11.126 4.817 10.726 0.5704 0.3642 0.6210 + 9412TIP3 OH283627 1.997 5.102 9.470 -0.1575 0.1109 -0.3685 + 9412TIP3 H183628 1.943 5.147 9.405 -1.5238 -1.0574 -0.1078 + 9412TIP3 H283629 2.064 5.165 9.494 1.0325 0.2772 -3.6312 + 9413TIP3 OH283630 7.867 5.069 10.663 -0.6277 0.0350 -0.0250 + 9413TIP3 H183631 7.825 4.989 10.694 -0.5164 -0.0344 -0.0508 + 9413TIP3 H283632 7.875 5.124 10.740 -0.1569 -0.2234 0.1100 + 9414TIP3 OH283633 2.183 1.787 11.692 -0.5345 -0.2506 -0.2262 + 9414TIP3 H183634 2.158 1.843 11.765 -1.6860 -0.6077 -0.3322 + 9414TIP3 H283635 2.205 1.703 11.732 -0.9382 -0.3767 -0.2699 + 9415TIP3 OH283636 6.089 2.937 11.154 0.0344 -0.4532 0.1967 + 9415TIP3 H183637 6.084 2.842 11.144 -2.0053 -0.4775 1.0480 + 9415TIP3 H283638 6.089 2.952 11.249 1.9007 0.3815 0.1179 + 9416TIP3 OH283639 7.211 5.203 10.415 -0.0657 0.1130 -0.4728 + 9416TIP3 H183640 7.122 5.195 10.380 -0.1282 2.2653 -0.9443 + 9416TIP3 H283641 7.250 5.276 10.367 1.2646 0.5176 1.1068 + 9417TIP3 OH283642 8.820 4.924 10.620 0.2847 0.0470 -0.0333 + 9417TIP3 H183643 8.796 5.016 10.611 -1.0027 -0.0702 1.6193 + 9417TIP3 H283644 8.841 4.914 10.713 1.0765 -1.1924 -0.3241 + 9418TIP3 OH283645 0.357 6.833 8.413 0.6198 0.6608 -0.1727 + 9418TIP3 H183646 0.428 6.769 8.419 -0.7704 -0.9234 0.1481 + 9418TIP3 H283647 0.386 6.907 8.466 1.9802 0.0009 0.0317 + 9419TIP3 OH283648 8.160 6.449 15.413 -0.2529 0.3732 -0.0439 + 9419TIP3 H183649 8.104 6.372 15.418 -0.1395 0.3364 0.8785 + 9419TIP3 H283650 8.119 6.512 15.473 -1.4244 1.7730 -2.1693 + 9420TIP3 OH283651 7.084 7.733 15.364 -0.0743 0.0039 -0.0634 + 9420TIP3 H183652 7.042 7.654 15.397 0.5885 -0.2949 0.0717 + 9420TIP3 H283653 7.013 7.798 15.361 -0.4701 -0.3933 0.4944 + 9421TIP3 OH283654 4.735 10.213 11.054 0.0796 0.4232 0.3225 + 9421TIP3 H183655 4.819 10.169 11.059 0.0582 0.1038 -1.4070 + 9421TIP3 H283656 4.688 10.187 11.133 2.4692 2.5735 2.6581 + 9422TIP3 OH283657 5.718 6.760 14.313 0.2575 -0.2595 -0.3670 + 9422TIP3 H183658 5.795 6.735 14.364 -0.6174 0.6892 1.4962 + 9422TIP3 H283659 5.752 6.821 14.247 1.5541 -2.2244 -1.6327 + 9423TIP3 OH283660 10.306 1.782 12.921 0.0226 0.1869 0.0170 + 9423TIP3 H183661 10.376 1.846 12.926 1.2263 -1.1475 2.1050 + 9423TIP3 H283662 10.347 1.703 12.887 -0.4135 -0.5990 1.2128 + 9424TIP3 OH283663 11.236 0.517 15.569 0.1125 -0.5099 0.1608 + 9424TIP3 H183664 11.295 0.447 15.542 1.4615 1.0418 -1.1275 + 9424TIP3 H283665 11.267 0.594 15.521 -2.2524 0.6436 0.3555 + 9425TIP3 OH283666 1.305 1.625 15.094 0.2147 -0.4568 -0.2229 + 9425TIP3 H183667 1.318 1.667 15.179 -0.2203 -1.0542 0.1511 + 9425TIP3 H283668 1.236 1.560 15.110 0.3696 -0.8110 -0.9497 + 9426TIP3 OH283669 5.290 5.735 10.372 0.1223 -0.2795 0.0976 + 9426TIP3 H183670 5.228 5.663 10.364 -0.5647 0.4811 -2.3714 + 9426TIP3 H283671 5.360 5.713 10.310 1.4544 -0.2270 1.5093 + 9427TIP3 OH283672 2.484 6.953 8.147 -0.3219 -0.5204 -0.1063 + 9427TIP3 H183673 2.414 6.925 8.088 0.6933 -1.4793 -0.8869 + 9427TIP3 H283674 2.503 6.877 8.201 -0.6073 0.0734 0.8694 + 9428TIP3 OH283675 5.820 5.802 11.970 -0.2102 0.8379 0.4564 + 9428TIP3 H183676 5.782 5.854 11.900 -2.3594 1.4192 1.9572 + 9428TIP3 H283677 5.765 5.724 11.975 0.9162 0.0047 0.4758 + 9429TIP3 OH283678 9.374 1.263 11.788 -0.6774 -0.4265 0.5337 + 9429TIP3 H183679 9.281 1.245 11.800 -0.6072 -0.7880 0.5661 + 9429TIP3 H283680 9.417 1.217 11.860 -0.3474 -1.6175 -0.3902 + 9430TIP3 OH283681 10.333 2.043 8.865 0.0717 0.0627 -0.4142 + 9430TIP3 H183682 10.378 2.018 8.946 -0.4281 -0.4359 -0.2827 + 9430TIP3 H283683 10.240 2.043 8.888 -0.0597 0.1223 -0.9304 + 9431TIP3 OH283684 0.656 4.431 12.448 -0.0710 0.0229 -0.0995 + 9431TIP3 H183685 0.561 4.426 12.442 -0.2051 1.0202 0.8112 + 9431TIP3 H283686 0.688 4.367 12.385 -1.3334 0.6900 -1.4749 + 9432TIP3 OH283687 7.979 10.300 10.600 -0.3082 0.2959 0.1984 + 9432TIP3 H183688 7.992 10.213 10.639 -1.2693 0.1006 0.1004 + 9432TIP3 H283689 7.904 10.290 10.542 -0.0118 1.0351 -0.3338 + 9433TIP3 OH283690 2.862 0.293 14.073 0.2961 -0.1012 0.0012 + 9433TIP3 H183691 2.879 0.199 14.080 -1.2162 -0.8786 -3.9961 + 9433TIP3 H283692 2.798 0.311 14.143 3.1106 -1.0990 3.0751 + 9434TIP3 OH283693 8.066 10.971 13.252 0.5751 0.4766 -0.6113 + 9434TIP3 H183694 8.045 10.877 13.248 0.9598 0.3718 -0.1891 + 9434TIP3 H283695 8.158 10.974 13.278 0.1096 0.9939 1.1271 + 9435TIP3 OH283696 5.610 0.935 9.014 -0.0704 0.5923 0.6668 + 9435TIP3 H183697 5.655 0.988 9.080 1.6906 -2.1962 1.8626 + 9435TIP3 H283698 5.663 0.946 8.935 0.0416 0.9468 0.7883 + 9436TIP3 OH283699 6.796 8.219 8.360 -0.8178 -0.0869 0.0916 + 9436TIP3 H183700 6.794 8.205 8.266 -1.3216 1.8012 -0.2195 + 9436TIP3 H283701 6.794 8.314 8.370 -1.8402 -0.2655 2.0354 + 9437TIP3 OH283702 2.499 4.873 8.847 0.1203 0.5483 -0.2052 + 9437TIP3 H183703 2.483 4.962 8.815 0.1881 0.8619 0.6128 + 9437TIP3 H283704 2.438 4.818 8.796 0.2697 1.0171 -0.9064 + 9438TIP3 OH283705 4.987 8.074 9.191 0.4255 -0.5474 0.8630 + 9438TIP3 H183706 4.916 8.010 9.178 -0.4668 -0.0571 2.9133 + 9438TIP3 H283707 5.000 8.113 9.105 0.8520 -3.3072 -0.4338 + 9439TIP3 OH283708 2.818 5.610 9.650 0.1176 -0.2221 -0.4118 + 9439TIP3 H183709 2.815 5.706 9.646 -0.4485 -0.2631 -1.2103 + 9439TIP3 H283710 2.889 5.586 9.590 1.0714 -0.2674 0.6953 + 9440TIP3 OH283711 9.473 2.946 9.547 0.2124 -0.1950 0.1436 + 9440TIP3 H183712 9.567 2.939 9.531 0.2971 -0.5019 0.7649 + 9440TIP3 H283713 9.450 3.034 9.517 0.2068 -0.9836 -2.4124 + 9441TIP3 OH283714 9.312 1.405 10.504 -0.0127 0.1802 -0.5431 + 9441TIP3 H183715 9.238 1.403 10.565 1.1932 0.8636 1.0090 + 9441TIP3 H283716 9.389 1.392 10.559 1.0536 -0.4385 -2.1096 + 9442TIP3 OH283717 9.851 3.103 13.361 0.4531 -0.6081 -0.5768 + 9442TIP3 H183718 9.890 3.152 13.433 -0.6489 -0.9955 0.3206 + 9442TIP3 H283719 9.904 3.024 13.353 0.8918 -0.3178 -0.5464 + 9443TIP3 OH283720 7.012 4.996 11.466 -0.1735 -0.1815 0.0182 + 9443TIP3 H183721 7.092 4.958 11.430 0.6991 -0.0218 1.6958 + 9443TIP3 H283722 7.041 5.077 11.509 -1.3732 0.3159 -0.0517 + 9444TIP3 OH283723 5.160 5.525 12.551 0.3507 -0.0008 -0.1201 + 9444TIP3 H183724 5.069 5.555 12.546 0.4386 0.3971 0.6387 + 9444TIP3 H283725 5.153 5.431 12.570 0.0785 -0.5433 -2.4632 + 9445TIP3 OH283726 10.088 1.575 9.126 -0.0273 0.0184 0.0056 + 9445TIP3 H183727 10.131 1.610 9.048 0.2421 -0.9408 -0.2950 + 9445TIP3 H283728 9.995 1.597 9.114 -0.0125 -0.2716 -0.6789 + 9446TIP3 OH283729 7.793 3.507 8.456 0.0896 -0.0395 0.0844 + 9446TIP3 H183730 7.861 3.569 8.429 0.4311 -0.6508 -0.4967 + 9446TIP3 H283731 7.764 3.539 8.542 -0.7875 1.7405 -0.8284 + 9447TIP3 OH283732 3.020 10.353 8.778 0.3950 -0.0252 0.1229 + 9447TIP3 H183733 2.926 10.370 8.772 0.7104 1.9200 -0.1521 + 9447TIP3 H283734 3.050 10.348 8.687 0.5704 -0.5388 0.2090 + 9448TIP3 OH283735 9.917 10.134 9.330 -0.5516 0.2515 -0.0181 + 9448TIP3 H183736 9.924 10.226 9.305 -1.2175 0.5136 0.6960 + 9448TIP3 H283737 9.933 10.085 9.249 -0.9539 1.0161 -0.5722 + 9449TIP3 OH283738 5.325 4.649 8.607 -0.2181 -0.3709 0.2750 + 9449TIP3 H183739 5.288 4.587 8.544 -0.6800 0.8029 -0.6484 + 9449TIP3 H283740 5.408 4.610 8.633 0.4133 -0.4773 -1.7539 + 9450TIP3 OH283741 9.297 6.144 8.499 -0.1858 -0.2525 -0.8575 + 9450TIP3 H183742 9.361 6.075 8.515 -2.2781 -1.7577 1.7850 + 9450TIP3 H283743 9.314 6.209 8.567 -0.8378 -0.1915 -0.7498 + 9451TIP3 OH283744 5.902 2.917 10.412 0.2555 0.2620 -0.1238 + 9451TIP3 H183745 5.845 2.914 10.335 -1.3561 1.6796 0.9295 + 9451TIP3 H283746 5.910 2.826 10.440 0.4975 -0.2164 -1.6874 + 9452TIP3 OH283747 7.825 0.376 11.497 -0.6782 0.2880 -0.1861 + 9452TIP3 H183748 7.798 0.353 11.586 0.5930 1.4450 0.5442 + 9452TIP3 H283749 7.748 0.417 11.458 -0.6386 1.8233 1.2034 + 9453TIP3 OH283750 8.159 8.651 13.689 -0.2101 -0.0123 -0.0355 + 9453TIP3 H183751 8.192 8.728 13.643 0.2030 -0.4693 -0.5060 + 9453TIP3 H283752 8.221 8.637 13.761 -0.7811 0.6206 0.5956 + 9454TIP3 OH283753 9.255 11.372 8.690 -0.0146 0.4090 -0.8336 + 9454TIP3 H183754 9.209 11.451 8.719 2.1312 1.0198 1.2182 + 9454TIP3 H283755 9.289 11.333 8.771 -0.6399 -2.4192 -1.8369 + 9455TIP3 OH283756 0.077 9.348 12.229 0.2358 -0.4213 -0.1760 + 9455TIP3 H183757 0.066 9.261 12.191 -0.3020 -0.8614 0.9228 + 9455TIP3 H283758 0.161 9.343 12.275 0.7856 0.0414 -1.1084 + 9456TIP3 OH283759 8.580 3.600 14.057 0.3371 -0.6642 -0.2477 + 9456TIP3 H183760 8.538 3.620 14.140 -1.2964 1.8616 -1.5173 + 9456TIP3 H283761 8.669 3.635 14.066 0.2896 -0.7426 0.5572 + 9457TIP3 OH283762 2.635 6.294 11.313 -0.2291 -0.4524 -0.4157 + 9457TIP3 H183763 2.634 6.213 11.263 1.4406 -0.6282 -0.2071 + 9457TIP3 H283764 2.583 6.355 11.261 -0.8231 -1.4075 -0.9681 + 9458TIP3 OH283765 1.608 9.897 11.661 -0.2605 0.4732 -0.3038 + 9458TIP3 H183766 1.622 9.806 11.688 -1.5077 0.3229 -0.0990 + 9458TIP3 H283767 1.547 9.891 11.588 -2.1663 1.2278 1.1306 + 9459TIP3 OH283768 8.233 1.761 13.124 0.1806 -0.3071 0.0879 + 9459TIP3 H183769 8.220 1.819 13.049 -0.3187 -3.4207 -2.4454 + 9459TIP3 H283770 8.166 1.787 13.187 -0.7525 1.1098 -1.4333 + 9460TIP3 OH283771 7.496 1.067 13.163 -0.1366 0.1737 0.5672 + 9460TIP3 H183772 7.566 1.124 13.130 2.1347 -3.0061 -0.5532 + 9460TIP3 H283773 7.472 1.012 13.089 -1.4564 -1.0983 1.8582 + 9461TIP3 OH283774 11.550 9.701 11.400 -0.4932 0.2116 -0.4833 + 9461TIP3 H183775 11.572 9.693 11.493 2.0113 -0.8123 -1.0908 + 9461TIP3 H283776 11.491 9.628 11.383 0.3949 -0.6363 -0.0290 + 9462TIP3 OH283777 7.495 9.201 14.180 0.1859 0.1192 0.5312 + 9462TIP3 H183778 7.445 9.280 14.199 0.3736 0.2245 0.5815 + 9462TIP3 H283779 7.585 9.230 14.170 0.3624 -0.1708 1.1923 + 9463TIP3 OH283780 7.698 8.141 11.219 0.2766 -0.1089 0.1414 + 9463TIP3 H183781 7.691 8.204 11.290 1.3740 -0.9198 1.0025 + 9463TIP3 H283782 7.790 8.145 11.192 0.3370 -1.2178 0.1240 + 9464TIP3 OH283783 11.133 7.355 8.251 -0.1235 0.4486 -0.2507 + 9464TIP3 H183784 11.145 7.263 8.227 1.3086 0.5564 -0.0697 + 9464TIP3 H283785 11.041 7.361 8.278 0.2601 -1.4391 1.8175 + 9465TIP3 OH283786 10.558 8.099 12.130 0.6152 -0.0320 0.0187 + 9465TIP3 H183787 10.482 8.056 12.091 -1.4554 2.3036 1.1376 + 9465TIP3 H283788 10.566 8.181 12.081 2.3709 -0.1558 0.0292 + 9466TIP3 OH283789 6.313 11.336 14.300 -0.5703 -0.3391 0.2986 + 9466TIP3 H183790 6.218 11.335 14.293 -0.5596 1.0155 -0.3252 + 9466TIP3 H283791 6.337 11.428 14.289 0.6891 -0.3579 2.3591 + 9467TIP3 OH283792 5.875 7.813 13.947 0.6672 0.5347 0.6823 + 9467TIP3 H183793 5.856 7.863 14.026 0.8676 -0.0759 1.1309 + 9467TIP3 H283794 5.861 7.722 13.973 1.2984 0.2870 0.1801 + 9468TIP3 OH283795 0.606 9.994 11.527 0.1619 -0.0264 -0.4032 + 9468TIP3 H183796 0.581 9.906 11.554 1.3293 -0.0457 0.6778 + 9468TIP3 H283797 0.697 10.004 11.556 -0.5074 2.1953 1.2306 + 9469TIP3 OH283798 1.435 9.364 12.605 0.7784 -0.0646 0.0868 + 9469TIP3 H183799 1.430 9.285 12.551 -2.0610 0.4572 -0.5765 + 9469TIP3 H283800 1.418 9.333 12.694 0.9562 -0.3532 0.0244 + 9470TIP3 OH283801 8.981 7.112 11.556 0.1223 -0.4232 0.3705 + 9470TIP3 H183802 8.979 7.073 11.468 1.8545 -1.7610 0.8756 + 9470TIP3 H283803 8.985 7.207 11.540 1.4892 -0.6792 -1.0378 + 9471TIP3 OH283804 4.885 8.729 6.144 -0.4487 -0.5333 -0.1263 + 9471TIP3 H183805 4.933 8.716 6.063 -0.2309 3.8548 -0.9676 + 9471TIP3 H283806 4.795 8.705 6.123 -0.1527 -0.6942 -1.2556 + 9472TIP3 OH283807 0.933 2.249 9.617 0.0233 0.1858 0.2411 + 9472TIP3 H183808 0.961 2.161 9.641 3.1902 0.9392 -0.2604 + 9472TIP3 H283809 0.947 2.301 9.696 0.0241 0.5835 -0.0196 + 9473TIP3 OH283810 7.784 2.063 12.194 -0.5287 -0.1132 -0.4282 + 9473TIP3 H183811 7.761 2.098 12.280 -0.7380 1.0785 -0.9428 + 9473TIP3 H283812 7.866 2.017 12.207 -0.3384 0.4302 0.3276 + 9474TIP3 OH283813 8.331 2.235 8.562 0.1059 0.1751 0.0390 + 9474TIP3 H183814 8.279 2.259 8.485 -0.2809 -0.5928 0.0581 + 9474TIP3 H283815 8.270 2.242 8.635 -0.7770 -3.1600 -0.2002 + 9475TIP3 OH283816 4.220 2.444 10.181 -0.0079 -0.0259 0.6112 + 9475TIP3 H183817 4.216 2.356 10.219 1.9524 -0.4959 -0.1362 + 9475TIP3 H283818 4.207 2.430 10.088 0.4097 0.4433 0.4782 + 9476TIP3 OH283819 1.423 4.993 11.208 -0.4523 -0.5015 0.2185 + 9476TIP3 H183820 1.393 5.082 11.228 1.1793 0.0808 0.3197 + 9476TIP3 H283821 1.344 4.941 11.201 -1.4709 1.0441 -0.1899 + 9477TIP3 OH283822 4.799 8.606 13.367 0.0879 0.0187 0.1583 + 9477TIP3 H183823 4.771 8.658 13.442 -0.4649 1.7703 -1.1877 + 9477TIP3 H283824 4.846 8.668 13.311 0.1933 -1.1515 -1.1142 + 9478TIP3 OH283825 6.404 5.720 15.717 0.3439 0.1553 0.1553 + 9478TIP3 H183826 6.381 5.645 15.662 -1.1781 -0.7263 1.8821 + 9478TIP3 H283827 6.343 5.789 15.692 -0.7171 -0.4252 1.0450 + 9479TIP3 OH283828 3.040 0.232 7.553 0.1286 -0.1435 -0.4075 + 9479TIP3 H183829 3.111 0.187 7.599 -0.8184 -0.9930 0.2758 + 9479TIP3 H283830 2.998 0.164 7.500 -1.1739 -0.0489 0.4547 + 9480TIP3 OH283831 4.232 7.562 14.541 0.9065 -0.2999 -0.1573 + 9480TIP3 H183832 4.152 7.517 14.567 1.9036 -1.3451 1.2247 + 9480TIP3 H283833 4.298 7.532 14.604 2.9386 -1.1909 -2.5809 + 9481TIP3 OH283834 6.195 3.272 11.150 -0.1761 -0.4846 0.2912 + 9481TIP3 H183835 6.184 3.263 11.055 1.1399 -1.6215 0.2229 + 9481TIP3 H283836 6.287 3.296 11.162 -0.4612 0.2041 1.2603 + 9482TIP3 OH283837 8.833 5.402 13.974 0.6096 -0.4813 -0.0577 + 9482TIP3 H183838 8.763 5.339 13.989 0.3867 0.1468 1.8506 + 9482TIP3 H283839 8.829 5.422 13.881 -1.8172 -0.3805 0.0206 + 9483TIP3 OH283840 10.067 4.382 11.846 -0.1949 -0.4533 0.5164 + 9483TIP3 H183841 10.087 4.347 11.933 -1.1075 0.9348 1.3319 + 9483TIP3 H283842 10.002 4.321 11.810 -0.7822 -0.3549 1.3669 + 9484TIP3 OH283843 11.563 0.319 9.912 0.0411 0.5852 0.0749 + 9484TIP3 H183844 11.582 0.410 9.937 1.0951 0.5615 -0.5703 + 9484TIP3 H283845 11.489 0.326 9.852 -1.2222 0.8160 1.5970 + 9485TIP3 OH283846 2.205 7.543 11.210 0.2923 -0.4369 -0.5706 + 9485TIP3 H183847 2.118 7.535 11.248 0.1505 0.8294 -0.6029 + 9485TIP3 H283848 2.244 7.619 11.253 0.5904 0.2820 -2.0289 + 9486TIP3 OH283849 6.045 0.594 14.067 0.4276 0.5898 0.5060 + 9486TIP3 H183850 6.102 0.561 13.997 -1.0957 -4.2256 1.1846 + 9486TIP3 H283851 5.969 0.631 14.021 0.3930 -0.5853 -0.4318 + 9487TIP3 OH283852 10.949 6.249 8.798 -0.4831 -0.0278 0.0898 + 9487TIP3 H183853 10.961 6.157 8.823 2.4420 0.0967 -0.4536 + 9487TIP3 H283854 10.878 6.248 8.735 -0.2389 -2.0002 -0.2140 + 9488TIP3 OH283855 5.997 1.015 11.728 0.1128 0.0863 0.2427 + 9488TIP3 H183856 6.041 0.968 11.799 -0.5858 0.3599 0.8729 + 9488TIP3 H283857 5.909 0.978 11.725 0.5710 -0.9639 -1.4933 + 9489TIP3 OH283858 5.958 6.538 10.635 0.4192 -0.2765 0.6066 + 9489TIP3 H183859 5.993 6.490 10.710 -2.4603 -1.5372 1.2676 + 9489TIP3 H283860 5.909 6.473 10.585 -1.1499 1.3351 -0.0882 + 9490TIP3 OH283861 8.444 8.844 14.094 -0.4700 -0.2107 0.0676 + 9490TIP3 H183862 8.429 8.769 14.152 0.4167 -1.1220 -0.8365 + 9490TIP3 H283863 8.460 8.917 14.153 -1.2526 -0.7446 0.9759 + 9491TIP3 OH283864 10.165 6.606 9.858 -0.3731 -0.6495 0.2533 + 9491TIP3 H183865 10.077 6.606 9.821 -0.7422 0.3181 1.0915 + 9491TIP3 H283866 10.156 6.563 9.943 -0.4449 1.0805 1.1733 + 9492TIP3 OH283867 7.642 2.843 15.148 -0.0051 0.5088 -0.0721 + 9492TIP3 H183868 7.660 2.930 15.183 0.7784 0.9069 -1.3825 + 9492TIP3 H283869 7.714 2.789 15.180 -0.5885 0.2745 0.8920 + 9493TIP3 OH283870 5.101 7.948 13.026 0.4448 -0.4694 -0.0787 + 9493TIP3 H183871 5.021 8.000 13.029 -0.1910 -1.4466 0.3160 + 9493TIP3 H283872 5.168 8.005 13.064 -0.1095 0.2737 -0.1980 + 9494TIP3 OH283873 3.836 1.687 9.667 -0.1234 0.1548 0.0220 + 9494TIP3 H183874 3.817 1.756 9.730 -1.2115 -1.5843 1.7088 + 9494TIP3 H283875 3.931 1.675 9.672 0.0770 1.4301 -0.2548 + 9495TIP3 OH283876 11.642 2.589 8.656 0.0970 0.1461 0.0610 + 9495TIP3 H183877 11.546 2.588 8.649 0.0885 1.4358 -0.2219 + 9495TIP3 H283878 11.661 2.664 8.712 0.9619 0.0331 -0.0642 + 9496TIP3 OH283879 6.263 5.931 9.552 0.4386 0.1929 -0.1101 + 9496TIP3 H183880 6.292 5.917 9.642 0.9937 -1.5169 -0.5163 + 9496TIP3 H283881 6.188 5.872 9.541 -0.1812 1.0338 -0.5143 + 9497TIP3 OH283882 11.625 7.684 15.469 0.2215 0.0607 -0.1122 + 9497TIP3 H183883 11.674 7.663 15.390 1.2305 -0.7340 0.6948 + 9497TIP3 H283884 11.559 7.614 15.475 1.9077 -1.5304 1.1707 + 9498TIP3 OH283885 2.023 7.243 13.759 -0.4844 0.0379 0.6773 + 9498TIP3 H183886 2.072 7.174 13.803 -1.6534 -1.9809 -1.0164 + 9498TIP3 H283887 1.935 7.237 13.797 -0.7857 0.1014 -0.0075 + 9499TIP3 OH283888 8.220 10.846 14.486 0.1423 -0.2616 -0.1912 + 9499TIP3 H183889 8.292 10.909 14.475 -0.1883 0.8067 2.7857 + 9499TIP3 H283890 8.258 10.774 14.536 -0.2754 -0.8597 -0.7246 + 9500TIP3 OH283891 1.968 3.575 12.451 -0.0565 0.0378 0.1046 + 9500TIP3 H183892 1.888 3.558 12.401 -0.2096 -1.9561 0.9182 + 9500TIP3 H283893 2.039 3.549 12.392 -0.2274 -2.0926 0.7609 + 9501TIP3 OH283894 4.946 7.699 8.982 -0.2607 0.1139 -0.4815 + 9501TIP3 H183895 4.871 7.656 9.023 -0.8995 2.2596 0.7915 + 9501TIP3 H283896 4.908 7.767 8.927 0.7031 -0.6112 -2.0970 + 9502TIP3 OH283897 6.150 0.832 11.877 0.0142 -0.1730 0.3554 + 9502TIP3 H183898 6.165 0.814 11.970 0.7156 0.1728 0.3151 + 9502TIP3 H283899 6.206 0.908 11.859 1.0217 -1.1490 -0.7149 + 9503TIP3 OH283900 11.423 2.010 14.147 0.5782 0.1319 -0.8707 + 9503TIP3 H183901 11.405 1.994 14.240 -1.0379 -2.7931 -1.5866 + 9503TIP3 H283902 11.512 1.977 14.134 -0.3810 -2.6877 -0.9485 + 9504TIP3 OH283903 8.446 8.523 13.576 -0.1119 -0.1500 0.1168 + 9504TIP3 H183904 8.506 8.561 13.641 -1.3740 1.4461 0.4071 + 9504TIP3 H283905 8.391 8.463 13.627 -1.8384 1.9225 0.8372 + 9505TIP3 OH283906 5.355 2.753 11.118 0.6195 -0.2410 -0.1883 + 9505TIP3 H183907 5.392 2.685 11.061 1.9977 0.1287 0.2409 + 9505TIP3 H283908 5.323 2.820 11.058 2.9682 0.6184 -0.5412 + 9506TIP3 OH283909 0.247 3.278 8.047 0.2394 -0.5526 -0.1111 + 9506TIP3 H183910 0.259 3.188 8.016 -0.5085 -1.3649 1.7550 + 9506TIP3 H283911 0.324 3.294 8.102 0.2089 -0.1762 -0.1798 + 9507TIP3 OH283912 8.065 9.822 9.951 0.3122 0.1665 0.8154 + 9507TIP3 H183913 8.140 9.799 9.896 0.0070 -1.3830 1.0217 + 9507TIP3 H283914 8.050 9.915 9.932 2.4586 0.6201 0.9756 + 9508TIP3 OH283915 1.149 9.815 7.455 -0.1473 0.6544 0.1611 + 9508TIP3 H183916 1.226 9.814 7.398 0.1063 -0.2411 0.5058 + 9508TIP3 H283917 1.088 9.873 7.411 0.7015 1.3443 -0.1469 + 9509TIP3 OH283918 6.093 2.887 13.969 0.0123 0.2655 -0.4061 + 9509TIP3 H183919 6.007 2.907 13.932 0.2504 1.8576 -0.1587 + 9509TIP3 H283920 6.090 2.922 14.058 0.9372 0.3774 -0.4096 + 9510TIP3 OH283921 6.946 2.114 8.931 0.3570 -0.2731 0.0873 + 9510TIP3 H183922 6.953 2.203 8.897 -0.7837 0.5187 1.7614 + 9510TIP3 H283923 7.026 2.101 8.982 0.5297 -0.2038 -0.1691 + 9511TIP3 OH283924 0.499 5.538 9.410 0.2754 -0.5026 -0.2946 + 9511TIP3 H183925 0.413 5.580 9.408 1.5488 2.3970 0.3858 + 9511TIP3 H283926 0.509 5.507 9.501 0.4798 0.4586 0.0233 + 9512TIP3 OH283927 3.835 7.910 11.273 0.1855 -0.4614 -0.0874 + 9512TIP3 H183928 3.813 7.845 11.206 1.0556 -0.6704 -0.1820 + 9512TIP3 H283929 3.769 7.899 11.340 -0.5200 -0.4662 -0.7694 + 9513TIP3 OH283930 1.871 7.590 12.823 0.4197 -0.4600 0.3173 + 9513TIP3 H183931 1.874 7.673 12.775 0.1740 -0.0882 0.9427 + 9513TIP3 H283932 1.865 7.615 12.915 -0.8454 -1.1657 0.4474 + 9514TIP3 OH283933 3.622 10.317 14.841 -0.7877 0.0933 0.2143 + 9514TIP3 H183934 3.634 10.251 14.773 -0.5752 -0.1371 0.4707 + 9514TIP3 H283935 3.534 10.351 14.826 -1.7436 -1.7155 1.3331 + 9515TIP3 OH283936 3.769 6.688 9.346 -0.1505 0.1449 -0.4985 + 9515TIP3 H183937 3.740 6.606 9.307 -0.2328 -0.2113 0.2776 + 9515TIP3 H283938 3.732 6.686 9.435 0.9458 0.4043 -0.0247 + 9516TIP3 OH283939 6.562 8.386 11.480 -0.6458 0.1072 0.6259 + 9516TIP3 H183940 6.559 8.295 11.449 -1.1958 0.3602 -0.0804 + 9516TIP3 H283941 6.471 8.411 11.489 -0.5221 1.0099 -0.4578 + 9517TIP3 OH283942 2.449 10.591 12.279 0.3308 0.0992 0.2767 + 9517TIP3 H183943 2.505 10.651 12.230 -0.1696 1.5018 1.3402 + 9517TIP3 H283944 2.440 10.514 12.223 2.1610 0.4164 -0.5236 + 9518TIP3 OH283945 6.428 10.294 9.019 -0.3239 -0.0562 -0.0594 + 9518TIP3 H183946 6.380 10.377 9.019 -1.4690 -0.6974 -1.0733 + 9518TIP3 H283947 6.382 10.239 8.956 1.7340 -0.7142 -1.0922 + 9519TIP3 OH283948 2.916 6.181 11.645 -0.0106 -0.5033 0.6224 + 9519TIP3 H183949 2.918 6.111 11.711 1.6271 -1.0687 0.0100 + 9519TIP3 H283950 2.827 6.177 11.609 -0.6458 -0.7769 2.1416 + 9520TIP3 OH283951 10.472 8.166 15.340 -0.2831 -0.0104 0.3565 + 9520TIP3 H183952 10.448 8.162 15.247 -1.2330 -2.1299 0.6234 + 9520TIP3 H283953 10.478 8.259 15.360 -1.2912 0.5106 -1.5322 + 9521TIP3 OH283954 8.456 2.665 16.001 0.1894 0.2062 0.1919 + 9521TIP3 H183955 8.366 2.657 15.969 -0.4071 -0.0250 1.8154 + 9521TIP3 H283956 8.493 2.738 15.951 -1.1492 0.7962 0.0230 + 9522TIP3 OH283957 0.673 0.716 12.764 0.5902 -0.4386 0.1687 + 9522TIP3 H183958 0.756 0.709 12.812 -0.2209 -0.4453 1.6531 + 9522TIP3 H283959 0.683 0.794 12.710 0.9350 0.6220 1.6952 + 9523TIP3 OH283960 2.051 0.130 9.132 0.0662 0.4305 0.1703 + 9523TIP3 H183961 2.126 0.074 9.153 0.3535 0.6570 -0.2338 + 9523TIP3 H283962 2.052 0.199 9.198 -1.0585 -0.7425 1.4647 + 9524TIP3 OH283963 9.750 1.838 10.048 -0.1388 0.4574 -0.8446 + 9524TIP3 H183964 9.694 1.783 9.993 -0.1574 -0.1688 -0.2144 + 9524TIP3 H283965 9.815 1.777 10.084 0.4790 1.0388 -0.9558 + 9525TIP3 OH283966 5.014 4.236 14.365 -0.3437 0.5523 0.2478 + 9525TIP3 H183967 5.054 4.285 14.293 -0.1153 -0.6222 -0.4439 + 9525TIP3 H283968 5.066 4.157 14.373 -0.9721 0.2008 1.0542 + 9526TIP3 OH283969 3.283 2.254 10.625 -0.5105 -0.5989 -0.9896 + 9526TIP3 H183970 3.195 2.258 10.589 -0.4378 -0.2601 -1.1338 + 9526TIP3 H283971 3.291 2.165 10.660 -1.0329 -0.5191 -0.6617 + 9527TIP3 OH283972 0.385 9.121 13.087 -0.2043 0.0574 -0.3134 + 9527TIP3 H183973 0.404 9.158 13.001 1.1305 0.4958 0.1499 + 9527TIP3 H283974 0.440 9.171 13.147 -1.7757 0.3639 0.9272 + 9528TIP3 OH283975 3.197 4.600 12.776 0.5952 -0.3596 -1.0611 + 9528TIP3 H183976 3.281 4.627 12.813 -1.5164 2.0149 2.6783 + 9528TIP3 H283977 3.189 4.507 12.800 1.0750 0.0844 0.9836 + 9529TIP3 OH283978 10.003 6.118 15.017 0.4931 0.5998 -0.1207 + 9529TIP3 H183979 10.065 6.153 14.952 0.6114 0.8587 0.1320 + 9529TIP3 H283980 10.057 6.099 15.094 0.4619 -0.2910 -0.3053 + 9530TIP3 OH283981 5.333 2.147 8.401 0.5196 0.2165 -0.5356 + 9530TIP3 H183982 5.284 2.135 8.482 3.1204 -0.5218 1.0430 + 9530TIP3 H283983 5.351 2.241 8.399 -0.4625 0.4117 -0.8639 + 9531TIP3 OH283984 10.763 3.277 15.353 0.1116 -0.0354 -0.1320 + 9531TIP3 H183985 10.736 3.257 15.443 -1.5772 1.0451 -0.3546 + 9531TIP3 H283986 10.842 3.329 15.363 -0.1403 0.2102 0.7347 + 9532TIP3 OH283987 1.338 4.309 7.661 0.6105 -0.3729 -0.7138 + 9532TIP3 H183988 1.391 4.229 7.659 0.5125 -0.5617 1.5546 + 9532TIP3 H283989 1.253 4.282 7.627 0.4652 -1.3486 0.3706 + 9533TIP3 OH283990 -0.008 9.576 12.050 -0.1195 0.4221 0.0045 + 9533TIP3 H183991 0.001 9.517 12.126 -0.2163 1.2324 0.6590 + 9533TIP3 H283992 0.039 9.655 12.076 0.4326 0.4626 -1.0678 + 9534TIP3 OH283993 9.218 11.656 14.160 -0.2135 0.4438 0.2821 + 9534TIP3 H183994 9.268 11.626 14.084 0.4863 -1.7333 1.4966 + 9534TIP3 H283995 9.190 11.744 14.138 1.3174 0.4634 -1.8393 + 9535TIP3 OH283996 3.470 10.946 9.354 -0.1507 0.0397 0.2315 + 9535TIP3 H183997 3.390 10.999 9.355 0.7415 1.4423 -0.0627 + 9535TIP3 H283998 3.524 10.982 9.424 -1.1031 -3.1686 2.8692 + 9536TIP3 OH283999 1.579 0.437 16.008 0.0713 0.9139 -0.2184 + 9536TIP3 H184000 1.521 0.513 16.011 -1.7711 -0.3105 -1.8631 + 9536TIP3 H284001 1.575 0.408 15.917 1.2996 -0.7269 0.2002 + 9537TIP3 OH284002 10.263 9.416 3.362 -0.2062 -0.6846 -0.1421 + 9537TIP3 H184003 10.212 9.362 3.302 -0.7945 1.7213 -1.9640 + 9537TIP3 H284004 10.223 9.503 3.356 2.4240 0.6624 0.4499 + 9538TIP3 OH284005 4.608 3.334 10.946 -0.1080 -0.1823 0.2709 + 9538TIP3 H184006 4.595 3.264 11.009 2.4573 -0.8388 0.1779 + 9538TIP3 H284007 4.561 3.305 10.867 -0.0516 -1.2435 0.6143 + 9539TIP3 OH284008 11.058 7.118 10.391 -0.9123 -0.1286 -0.0377 + 9539TIP3 H184009 11.041 7.165 10.309 -2.5292 -0.4541 0.0822 + 9539TIP3 H284010 11.024 7.176 10.459 -1.5604 -0.7977 0.2246 + 9540TIP3 OH284011 7.103 10.675 12.147 -0.2852 -0.5246 0.1561 + 9540TIP3 H184012 7.008 10.681 12.133 -0.2193 -0.1164 -0.1294 + 9540TIP3 H284013 7.127 10.760 12.184 0.4911 0.7406 -2.9385 + 9541TIP3 OH284014 3.147 7.798 12.580 0.3557 0.2534 0.3697 + 9541TIP3 H184015 3.226 7.744 12.577 0.1104 -0.0801 -2.3310 + 9541TIP3 H284016 3.160 7.862 12.510 -1.5687 0.4625 0.1735 + 9542TIP3 OH284017 8.066 9.695 11.378 -0.3561 -0.1356 0.2969 + 9542TIP3 H184018 8.135 9.755 11.351 -0.9275 0.2729 -0.2645 + 9542TIP3 H284019 8.110 9.610 11.385 0.4103 0.3054 0.9119 + 9543TIP3 OH284020 0.384 5.843 10.639 0.0668 0.8014 -0.4385 + 9543TIP3 H184021 0.404 5.902 10.567 0.7036 0.3682 -0.6342 + 9543TIP3 H284022 0.291 5.824 10.630 0.3154 0.0096 -1.7389 + 9544TIP3 OH284023 2.917 6.315 13.061 0.0884 0.0331 -0.3596 + 9544TIP3 H184024 2.879 6.364 12.987 -3.3485 -0.8171 0.6591 + 9544TIP3 H284025 2.843 6.300 13.120 2.1668 -1.5969 2.0303 + 9545TIP3 OH284026 1.692 2.081 13.871 0.1648 -0.0556 -0.2220 + 9545TIP3 H184027 1.677 2.121 13.785 0.7759 -0.5054 -0.5477 + 9545TIP3 H284028 1.723 2.153 13.926 -2.2355 0.7118 0.2367 + 9546TIP3 OH284029 0.642 7.244 7.610 0.3070 0.4162 -0.1469 + 9546TIP3 H184030 0.713 7.273 7.552 -0.2822 -1.1594 -1.7908 + 9546TIP3 H284031 0.636 7.150 7.593 -0.1897 -0.0269 2.2329 + 9547TIP3 OH284032 6.038 1.294 9.929 0.1573 0.7549 -0.0492 + 9547TIP3 H184033 5.987 1.370 9.957 -0.6930 0.5899 -1.0567 + 9547TIP3 H284034 6.109 1.330 9.877 0.3446 0.9178 0.3202 + 9548TIP3 OH284035 9.122 0.349 11.038 0.1774 -0.0882 -0.0283 + 9548TIP3 H184036 9.043 0.383 10.997 0.7888 1.7630 0.2110 + 9548TIP3 H284037 9.162 0.294 10.972 -0.7827 -0.2275 -0.5163 + 9549TIP3 OH284038 7.046 1.415 15.685 0.2026 -0.1626 -0.2055 + 9549TIP3 H184039 6.981 1.403 15.615 1.3881 -1.3084 -1.1552 + 9549TIP3 H284040 7.130 1.399 15.643 0.8783 -2.4396 1.7969 + 9550TIP3 OH284041 10.336 1.458 14.272 0.0862 0.1299 0.2719 + 9550TIP3 H184042 10.362 1.367 14.266 1.5294 0.5721 -0.9229 + 9550TIP3 H284043 10.412 1.502 14.311 -0.6576 0.8021 0.9981 + 9551TIP3 OH284044 5.136 11.139 12.334 -0.4795 -0.3902 -0.0258 + 9551TIP3 H184045 5.154 11.088 12.255 -1.9443 0.2893 -0.8441 + 9551TIP3 H284046 5.136 11.075 12.405 -1.0801 -1.3393 -0.8585 + 9552TIP3 OH284047 1.821 7.118 14.766 0.6569 -0.2125 -0.2476 + 9552TIP3 H184048 1.917 7.117 14.767 0.7224 1.1963 2.1270 + 9552TIP3 H284049 1.795 7.035 14.805 0.9699 0.0413 0.5199 + 9553TIP3 OH284050 5.413 8.615 13.810 -0.1069 0.5319 -0.1573 + 9553TIP3 H184051 5.330 8.642 13.849 -0.3255 -1.5827 0.9987 + 9553TIP3 H284052 5.478 8.674 13.849 -1.0226 2.2434 -1.1144 + 9554TIP3 OH284053 5.590 6.142 15.343 0.0517 -0.0805 0.2833 + 9554TIP3 H184054 5.590 6.050 15.370 -0.3587 -0.1243 0.1398 + 9554TIP3 H284055 5.632 6.188 15.415 -0.9723 -0.2037 0.9770 + 9555TIP3 OH284056 10.244 3.795 14.209 0.3331 0.0269 0.3776 + 9555TIP3 H184057 10.216 3.863 14.271 -1.8147 1.5305 -1.9982 + 9555TIP3 H284058 10.169 3.736 14.203 0.7960 -0.5137 -0.2284 + 9556TIP3 OH284059 11.225 1.756 11.899 -0.6050 0.4998 0.1326 + 9556TIP3 H184060 11.272 1.704 11.833 -1.0930 0.7239 -0.4024 + 9556TIP3 H284061 11.293 1.804 11.945 -0.2038 -0.1148 0.1938 + 9557TIP3 OH284062 6.375 10.134 10.157 0.6425 0.3042 -0.1975 + 9557TIP3 H184063 6.443 10.135 10.224 0.4148 -0.7869 0.0668 + 9557TIP3 H284064 6.383 10.219 10.113 1.3488 0.6882 0.6479 + 9558TIP3 OH284065 3.057 8.753 12.353 -0.5587 -0.2232 0.4177 + 9558TIP3 H184066 3.039 8.660 12.338 0.2357 -0.2838 -0.2530 + 9558TIP3 H284067 3.100 8.782 12.272 -0.9125 0.7606 0.5743 + 9559TIP3 OH284068 2.617 8.488 12.894 0.2851 -0.9068 -0.3411 + 9559TIP3 H184069 2.580 8.561 12.943 1.9924 -1.3348 1.7022 + 9559TIP3 H284070 2.561 8.482 12.816 -1.9375 0.4363 1.0149 + 9560TIP3 OH284071 4.771 10.365 14.285 -0.2193 -0.3812 0.4852 + 9560TIP3 H184072 4.687 10.394 14.251 -0.4542 -1.7062 -0.1465 + 9560TIP3 H284073 4.836 10.399 14.224 -0.5083 -1.3518 -0.3900 + 9561TIP3 OH284074 8.085 5.926 14.285 0.5209 -0.1745 -0.0407 + 9561TIP3 H184075 8.025 6.000 14.297 -0.1031 -0.5345 -0.8818 + 9561TIP3 H284076 8.121 5.939 14.197 1.9656 0.2295 0.5714 + 9562TIP3 OH284077 6.603 11.537 16.196 0.1369 -0.9621 -0.0492 + 9562TIP3 H184078 6.669 11.468 16.195 0.0506 -1.0416 -1.1530 + 9562TIP3 H284079 6.572 11.543 16.106 0.6693 1.0316 -0.1540 + 9563TIP3 OH284080 7.192 2.658 12.095 0.1667 -0.2896 -0.2925 + 9563TIP3 H184081 7.124 2.719 12.124 0.8238 1.1418 -1.6268 + 9563TIP3 H284082 7.147 2.601 12.032 -0.4948 -1.3456 1.0973 + 9564TIP3 OH284083 11.688 11.667 12.881 0.5872 0.6836 0.1581 + 9564TIP3 H184084 11.641 11.746 12.907 0.7471 0.7207 0.3402 + 9564TIP3 H284085 11.620 11.607 12.851 0.4526 0.8472 0.1359 + 9565TIP3 OH284086 8.449 0.327 13.065 -0.0969 -0.5442 0.3146 + 9565TIP3 H184087 8.357 0.341 13.088 -0.6097 -3.1570 0.1162 + 9565TIP3 H284088 8.452 0.336 12.970 0.1377 0.7228 0.4181 + 9566TIP3 OH284089 6.305 10.788 11.013 -0.1552 0.4029 0.1364 + 9566TIP3 H184090 6.220 10.820 11.043 -0.1302 0.5948 0.0024 + 9566TIP3 H284091 6.367 10.854 11.042 -0.3162 1.4822 -1.7901 + 9567TIP3 OH284092 10.723 3.353 7.373 0.1810 -0.1763 -0.1636 + 9567TIP3 H184093 10.775 3.429 7.345 -1.1075 0.7505 -0.0884 + 9567TIP3 H284094 10.756 3.332 7.460 0.9240 -0.0567 -0.4084 + 9568TIP3 OH284095 9.508 7.991 12.628 -0.2187 0.0348 -0.3148 + 9568TIP3 H184096 9.591 7.992 12.582 -0.0378 -0.2950 -0.0024 + 9568TIP3 H284097 9.465 7.911 12.598 -0.8082 0.6315 -1.1342 + 9569TIP3 OH284098 6.955 7.499 10.476 0.2422 0.3020 0.1537 + 9569TIP3 H184099 7.004 7.492 10.558 -0.2099 0.5473 0.4469 + 9569TIP3 H284100 7.017 7.538 10.415 0.6160 0.0175 0.3484 + 9570TIP3 OH284101 10.045 1.095 14.185 -0.2623 0.1676 0.3133 + 9570TIP3 H184102 10.002 1.157 14.244 -1.2234 -0.1006 -0.0894 + 9570TIP3 H284103 10.012 1.009 14.212 -0.6847 0.0385 -0.5938 + 9571TIP3 OH284104 0.120 3.689 14.405 -0.1296 0.0987 -0.4157 + 9571TIP3 H184105 0.108 3.631 14.480 0.4553 -0.5999 -0.8457 + 9571TIP3 H284106 0.032 3.699 14.367 -0.4041 0.3590 0.2798 + 9572TIP3 OH284107 9.331 7.553 15.973 0.3656 -0.1294 0.3790 + 9572TIP3 H184108 9.252 7.511 16.009 0.0002 -1.0442 -1.3818 + 9572TIP3 H284109 9.303 7.641 15.950 -0.2213 -0.5045 -0.3988 + 9573TIP3 OH284110 1.123 4.812 11.693 0.3887 0.0728 0.2598 + 9573TIP3 H184111 1.131 4.791 11.785 0.9519 0.1831 0.2370 + 9573TIP3 H284112 1.059 4.749 11.659 0.8221 -0.5174 0.5358 + 9574TIP3 OH284113 1.362 10.326 13.295 -0.6362 -0.0751 -0.0127 + 9574TIP3 H184114 1.412 10.408 13.298 0.0429 -0.4536 -0.6079 + 9574TIP3 H284115 1.340 10.315 13.203 0.6199 -1.3238 -0.2105 + 9575TIP3 OH284116 10.464 1.400 14.012 1.0058 -0.1909 0.2176 + 9575TIP3 H184117 10.408 1.447 13.949 1.0632 -1.4189 -0.7764 + 9575TIP3 H284118 10.417 1.408 14.095 -1.3613 -2.2022 -0.7969 + 9576TIP3 OH284119 4.966 10.855 11.242 0.0971 0.1138 -0.7759 + 9576TIP3 H184120 4.962 10.780 11.182 -0.6230 0.8671 -1.6905 + 9576TIP3 H284121 4.881 10.897 11.233 0.4015 0.8968 -0.0649 + 9577TIP3 OH284122 5.815 0.395 8.928 -0.1037 0.0474 0.1538 + 9577TIP3 H184123 5.781 0.321 8.979 0.2373 0.6205 1.2270 + 9577TIP3 H284124 5.879 0.436 8.985 -1.6139 2.3036 0.3406 + 9578TIP3 OH284125 2.032 9.919 7.542 0.3746 0.5949 -0.2102 + 9578TIP3 H184126 2.068 9.995 7.588 1.2869 -0.4259 0.8122 + 9578TIP3 H284127 2.109 9.874 7.506 0.0754 -0.9521 0.9657 + 9579TIP3 OH284128 7.054 11.291 16.175 0.5345 -0.2366 0.0188 + 9579TIP3 H184129 6.991 11.358 16.203 0.6156 -0.5836 1.0789 + 9579TIP3 H284130 7.028 11.269 16.086 0.8568 1.6184 -0.5672 + 9580TIP3 OH284131 9.111 8.114 12.033 -1.4161 0.0427 0.3093 + 9580TIP3 H184132 9.160 8.166 11.970 0.4040 -2.8751 -0.8844 + 9580TIP3 H284133 9.138 8.148 12.118 0.3218 0.5407 -0.3959 + 9581TIP3 OH284134 4.676 3.483 12.685 -0.2885 0.2201 -0.1403 + 9581TIP3 H184135 4.627 3.532 12.752 -2.1627 -2.8524 0.9587 + 9581TIP3 H284136 4.738 3.430 12.735 0.7450 0.4413 -1.1656 + 9582TIP3 OH284137 2.493 4.818 12.192 -0.1619 1.7155 -0.1864 + 9582TIP3 H184138 2.534 4.905 12.189 -0.7282 1.9917 -0.1139 + 9582TIP3 H284139 2.527 4.778 12.272 1.2244 1.2980 -0.9543 + 9583TIP3 OH284140 3.568 3.839 9.341 -0.5686 0.2434 -0.0439 + 9583TIP3 H184141 3.491 3.815 9.289 -0.4378 -1.0456 0.3241 + 9583TIP3 H284142 3.600 3.756 9.377 0.0942 0.9450 1.0575 + 9584TIP3 OH284143 8.624 8.795 8.464 -0.2275 0.1373 -0.3297 + 9584TIP3 H184144 8.599 8.820 8.375 -1.0615 0.5440 0.0094 + 9584TIP3 H284145 8.560 8.839 8.521 0.7006 0.4262 0.5176 + 9585TIP3 OH284146 1.871 0.126 14.572 0.1417 -0.3991 -0.2900 + 9585TIP3 H184147 1.816 0.061 14.616 -0.2567 0.2252 0.1596 + 9585TIP3 H284148 1.864 0.204 14.627 -0.2235 0.3573 -1.3695 + 9586TIP3 OH284149 9.541 9.712 13.405 0.0719 -0.3133 -0.4371 + 9586TIP3 H184150 9.524 9.685 13.315 -0.6566 1.6384 -0.9305 + 9586TIP3 H284151 9.463 9.684 13.453 -0.5173 0.5215 -0.8706 + 9587TIP3 OH284152 11.145 10.889 15.250 0.2413 0.5419 0.4982 + 9587TIP3 H184153 11.146 10.951 15.177 0.9142 0.5504 0.5176 + 9587TIP3 H284154 11.200 10.816 15.221 -0.1318 0.1820 0.6799 + 9588TIP3 OH284155 8.109 7.420 16.175 -0.0840 -0.0671 -0.0258 + 9588TIP3 H184156 8.020 7.433 16.144 -0.1639 -0.5229 0.0012 + 9588TIP3 H284157 8.143 7.347 16.123 0.4407 0.4128 -0.3699 + 9589TIP3 OH284158 0.463 10.046 9.018 0.2460 0.0420 -0.2329 + 9589TIP3 H184159 0.519 10.099 9.075 0.9824 -2.6602 1.7843 + 9589TIP3 H284160 0.374 10.066 9.045 0.4004 1.4217 -0.6811 + 9590TIP3 OH284161 0.353 2.000 8.333 -0.0552 -0.4963 -0.6308 + 9590TIP3 H184162 0.397 1.944 8.397 -4.3332 -1.0327 2.2633 + 9590TIP3 H284163 0.338 2.082 8.379 0.4167 0.7101 -2.5161 + 9591TIP3 OH284164 1.960 6.867 13.192 -0.4645 0.2149 -0.0070 + 9591TIP3 H184165 1.987 6.909 13.111 0.6026 0.9611 0.7037 + 9591TIP3 H284166 2.014 6.788 13.198 -2.3334 -1.2290 -1.2463 + 9592TIP3 OH284167 6.338 7.664 16.871 0.3699 0.9134 0.0261 + 9592TIP3 H184168 6.264 7.693 16.924 1.4178 2.6830 0.6227 + 9592TIP3 H284169 6.305 7.589 16.822 -0.4876 -1.4018 3.7295 + 9593TIP3 OH284170 10.572 4.062 13.162 0.3095 0.3477 -0.1857 + 9593TIP3 H184171 10.546 4.126 13.097 0.4864 0.1001 -0.5040 + 9593TIP3 H284172 10.587 3.982 13.112 2.0400 0.5728 -0.0756 + 9594TIP3 OH284173 9.615 8.641 15.666 0.0524 0.1443 0.1656 + 9594TIP3 H184174 9.608 8.642 15.762 -0.0258 0.1640 0.1602 + 9594TIP3 H284175 9.571 8.560 15.640 -1.3273 0.9039 0.0366 + 9595TIP3 OH284176 6.771 11.198 13.212 -0.6174 0.1085 0.4215 + 9595TIP3 H184177 6.695 11.219 13.158 0.0001 -0.8440 -0.8680 + 9595TIP3 H284178 6.844 11.196 13.150 0.0408 -1.4716 1.2042 + 9596TIP3 OH284179 1.272 9.727 8.693 -0.3769 -0.6189 -0.9493 + 9596TIP3 H184180 1.287 9.816 8.663 0.9909 0.0472 1.4954 + 9596TIP3 H284181 1.306 9.672 8.622 0.4134 0.8252 -1.7296 + 9597TIP3 OH284182 6.912 0.270 14.418 -0.0401 -0.0736 -0.0413 + 9597TIP3 H184183 6.912 0.202 14.351 1.5797 -0.1475 -0.0005 + 9597TIP3 H284184 6.821 0.274 14.448 -0.3842 -1.4440 -0.8244 + 9598TIP3 OH284185 7.057 11.468 8.843 -0.5098 0.2013 -0.1651 + 9598TIP3 H184186 7.085 11.486 8.753 -1.0316 1.9393 -0.0176 + 9598TIP3 H284187 7.100 11.536 8.895 -0.1706 -0.8135 0.9334 + 9599TIP3 OH284188 11.291 4.111 9.482 -0.0264 -0.2419 0.3419 + 9599TIP3 H184189 11.370 4.127 9.431 1.1468 -1.2387 1.7681 + 9599TIP3 H284190 11.256 4.198 9.501 -1.3032 0.1860 -3.2241 + 9600TIP3 OH284191 8.003 7.008 8.949 0.2722 0.4332 -0.0330 + 9600TIP3 H184192 8.081 7.063 8.951 0.8934 -0.4266 0.3620 + 9600TIP3 H284193 8.024 6.940 8.885 -0.4611 0.6267 -0.4831 + 9601TIP3 OH284194 5.259 1.165 8.952 -0.0640 -0.3442 -0.1282 + 9601TIP3 H184195 5.192 1.228 8.923 -0.3526 0.2195 1.6230 + 9601TIP3 H284196 5.342 1.206 8.929 -0.2821 -0.0457 -0.3914 + 9602TIP3 OH284197 8.007 8.021 9.472 -0.3213 -1.0583 -0.4030 + 9602TIP3 H184198 7.987 7.927 9.463 1.7776 -1.6199 0.2280 + 9602TIP3 H284199 8.099 8.028 9.448 -0.5721 0.9551 -0.9356 + 9603TIP3 OH284200 0.665 1.279 10.398 0.3366 -0.7374 -0.4291 + 9603TIP3 H184201 0.717 1.243 10.326 1.8480 0.1401 0.1753 + 9603TIP3 H284202 0.707 1.363 10.418 -0.1979 -0.8492 1.2978 + 9604TIP3 OH284203 1.797 6.766 10.436 -0.3448 -0.1783 -0.0496 + 9604TIP3 H184204 1.788 6.781 10.342 -0.9047 -0.5041 -0.0469 + 9604TIP3 H284205 1.752 6.840 10.477 1.1292 0.7565 -0.0157 + 9605TIP3 OH284206 2.081 1.896 13.851 -0.4028 -0.0025 -0.4945 + 9605TIP3 H184207 2.177 1.891 13.857 -0.4750 -1.6378 -0.3340 + 9605TIP3 H284208 2.058 1.833 13.783 -1.5332 -1.6523 1.3151 + 9606TIP3 OH284209 9.465 4.808 11.348 -0.6748 0.0628 -0.0853 + 9606TIP3 H184210 9.501 4.883 11.300 2.8983 -3.4038 -3.6286 + 9606TIP3 H284211 9.383 4.788 11.303 -1.7716 1.7855 1.0295 + 9607TIP3 OH284212 4.124 9.521 13.870 0.2490 0.0522 0.3952 + 9607TIP3 H184213 4.139 9.546 13.779 0.0509 0.5944 0.5036 + 9607TIP3 H284214 4.035 9.485 13.871 0.1637 0.2618 0.4134 + 9608TIP3 OH284215 4.185 7.596 13.894 0.2668 0.8377 -0.3875 + 9608TIP3 H184216 4.180 7.516 13.842 1.0719 0.9454 -0.6554 + 9608TIP3 H284217 4.279 7.606 13.912 -0.0203 0.6731 1.3015 + 9609TIP3 OH284218 7.455 4.919 13.275 0.0535 0.4704 0.5739 + 9609TIP3 H184219 7.453 4.827 13.249 0.7033 0.6344 -0.0961 + 9609TIP3 H284220 7.370 4.953 13.249 -0.4582 -0.0970 1.4523 + 9610TIP3 OH284221 2.085 11.294 12.306 -0.0873 0.0249 -0.7575 + 9610TIP3 H184222 2.088 11.388 12.290 0.7758 0.2819 0.7145 + 9610TIP3 H284223 1.992 11.273 12.312 -0.2679 1.1246 0.6835 + 9611TIP3 OH284224 4.384 11.486 11.488 0.3039 -0.7845 -0.4074 + 9611TIP3 H184225 4.444 11.525 11.424 -0.8772 2.8642 0.4914 + 9611TIP3 H284226 4.438 11.470 11.565 0.7900 -0.7204 -0.7267 + 9612TIP3 OH284227 1.240 4.195 14.098 0.1894 0.3436 0.3318 + 9612TIP3 H184228 1.159 4.247 14.096 -0.5305 -0.6922 -2.5602 + 9612TIP3 H284229 1.211 4.106 14.077 2.1386 0.0909 -1.5549 + 9613TIP3 OH284230 11.194 4.922 6.983 0.2467 0.6335 -0.7583 + 9613TIP3 H184231 11.104 4.954 6.988 0.0427 0.3677 -2.2095 + 9613TIP3 H284232 11.187 4.827 6.991 0.4878 0.6702 -0.0578 + 9614TIP3 OH284233 0.023 3.871 10.737 0.2101 -0.0831 0.4712 + 9614TIP3 H184234 -0.024 3.927 10.798 0.1045 -0.0805 0.3883 + 9614TIP3 H284235 0.105 3.851 10.781 -0.3327 -0.9952 1.0878 + 9615TIP3 OH284236 4.937 7.134 8.568 -0.4696 0.3607 0.4879 + 9615TIP3 H184237 4.955 7.205 8.507 0.2343 -0.0712 0.1750 + 9615TIP3 H284238 5.000 7.066 8.545 -0.2806 0.1295 1.6051 + 9616TIP3 OH284239 5.180 0.794 10.469 0.4213 0.9132 -0.6989 + 9616TIP3 H184240 5.245 0.749 10.414 1.2083 1.8525 -0.5617 + 9616TIP3 H284241 5.096 0.760 10.438 0.9646 -0.5547 -0.6819 + 9617TIP3 OH284242 5.595 5.820 10.065 0.1531 0.3486 0.2349 + 9617TIP3 H184243 5.618 5.728 10.057 0.9667 0.6504 -1.6647 + 9617TIP3 H284244 5.676 5.867 10.045 -0.4468 1.4643 0.3145 + 9618TIP3 OH284245 5.124 1.670 9.975 -0.1277 -0.1632 0.9808 + 9618TIP3 H184246 5.202 1.618 9.994 0.5553 1.1942 2.1004 + 9618TIP3 H284247 5.107 1.654 9.883 2.3023 0.5056 0.3247 + 9619TIP3 OH284248 6.056 8.392 15.406 -0.2410 -0.2841 0.2600 + 9619TIP3 H184249 6.092 8.309 15.437 1.1363 0.1155 -0.1783 + 9619TIP3 H284250 6.053 8.383 15.311 -0.5173 -0.0110 0.2423 + 9620TIP3 OH284251 10.167 8.781 11.377 -0.7273 -0.3290 0.4982 + 9620TIP3 H184252 10.241 8.752 11.431 0.4766 -0.2063 -1.0051 + 9620TIP3 H284253 10.140 8.864 11.417 1.6322 0.9401 -0.3253 + 9621TIP3 OH284254 2.460 4.018 12.585 0.1649 -0.5126 -0.1161 + 9621TIP3 H184255 2.389 4.007 12.649 -0.1140 -1.9918 -0.6394 + 9621TIP3 H284256 2.433 4.092 12.532 -0.4446 -0.3570 0.3910 + 9622TIP3 OH284257 9.582 5.317 13.347 0.2468 0.3479 -0.2023 + 9622TIP3 H184258 9.564 5.340 13.256 -2.9508 -0.3963 0.1288 + 9622TIP3 H284259 9.525 5.375 13.397 -0.0074 -1.0419 1.1746 + 9623TIP3 OH284260 4.754 5.965 12.878 0.0178 0.6310 0.1101 + 9623TIP3 H184261 4.747 6.060 12.867 -2.4427 0.4538 -0.3859 + 9623TIP3 H284262 4.697 5.946 12.952 2.0597 -0.3051 1.5482 + 9624TIP3 OH284263 8.013 2.121 13.144 -0.5781 -0.0091 0.0478 + 9624TIP3 H184264 8.082 2.064 13.112 -1.0241 -1.8292 2.1029 + 9624TIP3 H284265 7.960 2.141 13.067 1.3816 0.2763 -1.2936 + 9625TIP3 OH284266 1.550 1.835 9.855 0.1583 0.3665 0.2742 + 9625TIP3 H184267 1.484 1.770 9.830 1.7943 -1.0418 -0.5371 + 9625TIP3 H284268 1.613 1.834 9.784 1.2165 1.4832 1.1528 + 9626TIP3 OH284269 6.259 8.698 10.797 0.5139 -0.2027 -0.2399 + 9626TIP3 H184270 6.264 8.632 10.867 -1.3485 -0.1761 -0.0205 + 9626TIP3 H284271 6.232 8.648 10.720 1.2754 -0.0235 -0.6302 + 9627TIP3 OH284272 1.188 3.772 11.378 -0.1336 0.6083 -0.0994 + 9627TIP3 H184273 1.215 3.820 11.457 1.7580 0.2189 -0.4708 + 9627TIP3 H284274 1.257 3.790 11.314 -0.9387 -0.1906 -1.2345 + 9628TIP3 OH284275 8.279 5.420 13.678 -0.0568 0.0345 -0.8383 + 9628TIP3 H184276 8.371 5.427 13.703 -0.7036 1.5859 1.4925 + 9628TIP3 H284277 8.239 5.368 13.748 -1.6317 2.9736 0.6517 + 9629TIP3 OH284278 0.364 9.527 9.475 -0.2991 0.3186 0.6470 + 9629TIP3 H184279 0.373 9.432 9.491 -0.1176 0.3049 0.4697 + 9629TIP3 H284280 0.359 9.535 9.380 -1.0998 0.4273 0.6935 + 9630TIP3 OH284281 10.320 8.490 14.660 -0.8037 -0.3523 0.2388 + 9630TIP3 H184282 10.296 8.515 14.571 -0.4602 -0.3723 0.1420 + 9630TIP3 H284283 10.252 8.530 14.715 -1.1055 -0.4729 -0.0428 + 9631TIP3 OH284284 5.300 4.956 10.280 -0.0648 0.2467 -0.0198 + 9631TIP3 H184285 5.255 4.938 10.362 -1.3998 -2.4828 -1.2062 + 9631TIP3 H284286 5.385 4.913 10.289 -0.7183 -1.2016 -0.4770 + 9632TIP3 OH284287 0.047 6.485 9.449 -0.0766 -0.0100 0.4224 + 9632TIP3 H184288 0.034 6.506 9.542 -0.0070 0.2758 0.3690 + 9632TIP3 H284289 -0.040 6.463 9.416 0.0374 -1.0399 0.7782 + 9633TIP3 OH284290 11.581 6.081 13.282 -0.0070 -0.0486 0.3177 + 9633TIP3 H184291 11.508 6.139 13.260 -1.2586 -1.4448 0.6872 + 9633TIP3 H284292 11.540 6.005 13.323 1.5714 -1.3339 -0.4097 + 9634TIP3 OH284293 5.424 11.284 16.401 -0.3214 0.1053 -0.2176 + 9634TIP3 H184294 5.359 11.352 16.418 -1.2218 -0.4566 -1.2692 + 9634TIP3 H284295 5.409 11.219 16.469 0.0255 0.5802 0.3251 + 9635TIP3 OH284296 5.213 6.196 11.771 -0.3713 -0.0769 -0.4790 + 9635TIP3 H184297 5.231 6.169 11.681 0.9735 -1.0953 0.0557 + 9635TIP3 H284298 5.195 6.290 11.765 1.0360 0.1505 -1.6469 + 9636TIP3 OH284299 8.501 8.603 8.862 -0.3266 -0.2768 -0.4209 + 9636TIP3 H184300 8.535 8.570 8.779 0.8670 1.3826 -0.6588 + 9636TIP3 H284301 8.579 8.637 8.907 -1.0427 -0.5945 1.1225 + 9637TIP3 OH284302 0.055 4.318 12.976 0.6379 -0.2396 0.5437 + 9637TIP3 H184303 0.059 4.394 13.033 -1.9659 -0.5191 1.2292 + 9637TIP3 H284304 0.115 4.338 12.904 0.6222 2.0955 1.1146 + 9638TIP3 OH284305 2.548 0.531 15.648 0.0239 0.3898 -0.6224 + 9638TIP3 H184306 2.468 0.494 15.687 1.1913 -0.7258 0.8069 + 9638TIP3 H284307 2.579 0.594 15.714 0.3914 0.7503 -1.1343 + 9639TIP3 OH284308 3.197 9.050 14.158 -0.5171 0.3260 -0.1832 + 9639TIP3 H184309 3.275 9.088 14.198 -0.2067 1.0001 -1.3807 + 9639TIP3 H284310 3.230 8.979 14.104 -0.8196 0.1338 -0.1214 + 9640TIP3 OH284311 8.563 4.275 15.574 0.3369 -0.0960 -0.1877 + 9640TIP3 H184312 8.642 4.309 15.617 -0.6227 0.0736 1.5317 + 9640TIP3 H284313 8.592 4.193 15.533 1.4129 -0.0431 0.4266 + 9641TIP3 OH284314 9.508 2.047 15.348 0.0023 -0.6091 -0.3526 + 9641TIP3 H184315 9.516 1.956 15.378 0.8750 -0.2196 0.6405 + 9641TIP3 H284316 9.558 2.050 15.267 -0.8905 -1.2490 -0.9488 + 9642TIP3 OH284317 11.454 6.443 9.658 0.0756 -0.4108 0.5395 + 9642TIP3 H184318 11.505 6.522 9.640 -0.7198 -0.2604 -1.3370 + 9642TIP3 H284319 11.372 6.475 9.696 0.3263 -0.4496 1.1162 + 9643TIP3 OH284320 2.409 3.799 11.068 0.1608 0.0294 -0.1779 + 9643TIP3 H184321 2.426 3.769 10.978 1.3052 -0.0320 0.0391 + 9643TIP3 H284322 2.360 3.727 11.108 2.7816 -1.6261 0.3092 + 9644TIP3 OH284323 10.090 6.155 10.591 -0.8764 0.0846 -0.3434 + 9644TIP3 H184324 10.040 6.082 10.555 -1.5498 0.3433 0.0403 + 9644TIP3 H284325 10.029 6.228 10.591 -0.1768 0.6741 -0.8094 + 9645TIP3 OH284326 0.681 0.750 14.025 -0.4265 -0.0804 0.1526 + 9645TIP3 H184327 0.718 0.797 14.100 -0.2847 1.0541 -0.6080 + 9645TIP3 H284328 0.622 0.813 13.984 0.4786 -0.2252 -1.4387 + 9646TIP3 OH284329 6.485 2.926 15.664 -0.1851 -0.2397 -0.5492 + 9646TIP3 H184330 6.413 2.883 15.619 -1.2402 0.6384 0.2414 + 9646TIP3 H284331 6.531 2.975 15.596 2.5456 -4.2800 -2.0187 + 9647TIP3 OH284332 2.896 10.506 9.085 -0.0674 0.0901 0.1831 + 9647TIP3 H184333 2.893 10.586 9.033 -0.9998 2.1860 3.2036 + 9647TIP3 H284334 2.970 10.518 9.144 0.0707 -1.5164 0.3807 + 9648TIP3 OH284335 3.364 10.701 11.183 -0.2749 0.0545 -0.3183 + 9648TIP3 H184336 3.411 10.779 11.155 -0.8579 0.7359 0.5230 + 9648TIP3 H284337 3.429 10.650 11.232 -0.0171 0.2525 -0.4525 + 9649TIP3 OH284338 8.011 10.250 11.755 -0.3341 0.2082 -0.2860 + 9649TIP3 H184339 8.086 10.208 11.798 1.5057 2.3762 -1.1871 + 9649TIP3 H284340 7.983 10.187 11.689 0.0944 -1.0304 0.6831 + 9650TIP3 OH284341 10.528 2.007 13.498 -0.3631 0.2423 0.0190 + 9650TIP3 H184342 10.543 2.044 13.585 0.4697 -0.1251 0.0333 + 9650TIP3 H284343 10.565 1.919 13.501 -0.5021 0.1514 -0.6469 + 9651TIP3 OH284344 8.578 11.183 14.699 0.9315 0.0513 0.0860 + 9651TIP3 H184345 8.593 11.148 14.787 1.5560 0.8402 0.2975 + 9651TIP3 H284346 8.569 11.105 14.644 -3.1431 -0.6329 1.3616 + 9652TIP3 OH284347 9.851 9.194 14.339 -0.4450 -0.3946 -0.5163 + 9652TIP3 H184348 9.915 9.175 14.408 0.7451 0.6272 -1.3081 + 9652TIP3 H284349 9.855 9.118 14.281 0.7927 0.0832 -1.0883 + 9653TIP3 OH284350 2.052 5.290 11.375 0.8119 0.4677 -0.3368 + 9653TIP3 H184351 2.090 5.209 11.342 0.1292 0.3182 -0.7623 + 9653TIP3 H284352 1.958 5.275 11.376 0.7143 1.0470 0.1509 + 9654TIP3 OH284353 10.367 3.462 13.759 -0.2393 0.1324 0.0327 + 9654TIP3 H184354 10.365 3.500 13.672 2.8628 -1.3317 -0.7840 + 9654TIP3 H284355 10.440 3.504 13.803 -0.1147 -1.0047 0.9828 + 9655TIP3 OH284356 2.069 4.358 10.328 0.0283 0.2956 -0.1237 + 9655TIP3 H184357 2.035 4.290 10.269 0.0822 0.9987 -0.9837 + 9655TIP3 H284358 1.997 4.375 10.388 -0.5825 0.6314 -0.9288 + 9656TIP3 OH284359 8.237 2.574 8.646 0.1496 -0.5051 0.6157 + 9656TIP3 H184360 8.262 2.558 8.737 1.1372 -0.8631 0.2933 + 9656TIP3 H284361 8.148 2.539 8.639 -0.1804 0.1040 1.5981 + 9657TIP3 OH284362 10.739 0.319 10.763 0.0913 0.3263 0.0165 + 9657TIP3 H184363 10.748 0.360 10.677 0.1833 1.4587 0.5384 + 9657TIP3 H284364 10.648 0.334 10.787 0.4252 1.3774 0.7402 + 9658TIP3 OH284365 6.330 3.981 12.721 0.2141 0.1304 -0.2994 + 9658TIP3 H184366 6.260 3.982 12.656 -0.7452 1.8371 0.6608 + 9658TIP3 H284367 6.362 3.891 12.721 -0.8889 -0.3044 -1.9130 + 9659TIP3 OH284368 5.587 7.131 12.400 -0.5605 -0.1764 0.0605 + 9659TIP3 H184369 5.513 7.120 12.341 -0.7999 0.7121 0.1901 + 9659TIP3 H284370 5.663 7.100 12.350 -0.8035 0.2874 -0.6062 + 9660TIP3 OH284371 8.740 1.065 8.429 0.2360 -0.1043 0.4212 + 9660TIP3 H184372 8.716 0.973 8.440 1.8386 -0.5579 0.3085 + 9660TIP3 H284373 8.829 1.072 8.464 0.5608 1.1687 -0.5610 + 9661TIP3 OH284374 9.604 1.559 7.674 -0.2829 -0.1031 0.0486 + 9661TIP3 H184375 9.684 1.611 7.664 -1.5863 2.4980 2.0647 + 9661TIP3 H284376 9.555 1.574 7.593 1.3324 -2.0524 -1.3916 + 9662TIP3 OH284377 8.994 8.203 13.411 -0.3344 -0.4111 0.4239 + 9662TIP3 H184378 8.992 8.156 13.495 1.1302 -1.5754 -0.1465 + 9662TIP3 H284379 9.019 8.292 13.434 1.6148 -1.0916 1.1188 + 9663TIP3 OH284380 10.580 9.776 13.388 -0.2035 -0.0908 0.2462 + 9663TIP3 H184381 10.573 9.785 13.483 1.5737 0.9887 0.3103 + 9663TIP3 H284382 10.625 9.855 13.359 0.8388 -1.1807 -1.2829 + 9664TIP3 OH284383 0.243 7.736 15.026 0.5565 -0.4699 -0.0895 + 9664TIP3 H184384 0.254 7.662 14.967 -0.4415 0.3026 -1.2969 + 9664TIP3 H284385 0.327 7.781 15.024 1.2498 -1.6599 0.8330 + 9665TIP3 OH284386 2.839 9.181 10.781 0.3080 0.4453 0.1173 + 9665TIP3 H184387 2.763 9.160 10.727 -0.4176 0.5214 1.0853 + 9665TIP3 H284388 2.913 9.179 10.720 -0.5747 1.2609 -1.0223 + 9666TIP3 OH284389 9.253 9.299 13.267 0.1633 -0.5467 0.1820 + 9666TIP3 H184390 9.213 9.383 13.242 0.8164 -0.1861 0.3179 + 9666TIP3 H284391 9.257 9.249 13.185 -1.2890 -0.9109 0.3101 + 9667TIP3 OH284392 4.672 9.412 11.020 0.4852 0.4093 0.1662 + 9667TIP3 H184393 4.594 9.465 11.037 1.1437 1.3784 0.2391 + 9667TIP3 H284394 4.672 9.399 10.926 0.3087 0.5191 0.1505 + 9668TIP3 OH284395 4.491 9.861 10.123 -0.0499 0.1642 0.1094 + 9668TIP3 H184396 4.516 9.953 10.138 -1.7605 0.6907 -0.1003 + 9668TIP3 H284397 4.405 9.866 10.083 -0.3902 -1.5648 0.5741 + 9669TIP3 OH284398 11.253 11.159 12.679 0.5882 -0.4141 -0.4114 + 9669TIP3 H184399 11.236 11.203 12.596 1.9513 -1.0456 -1.0503 + 9669TIP3 H284400 11.257 11.066 12.657 -1.6958 -0.8881 0.8249 + 9670TIP3 OH284401 10.366 1.493 15.178 0.5974 -0.4488 0.7768 + 9670TIP3 H184402 10.295 1.427 15.177 -0.5992 0.7966 0.1459 + 9670TIP3 H284403 10.368 1.524 15.268 -2.0937 1.9394 0.1662 + 9671TIP3 OH284404 4.966 9.416 10.778 0.1764 -0.1843 -0.1250 + 9671TIP3 H184405 5.003 9.417 10.690 1.3155 3.3909 0.2552 + 9671TIP3 H284406 4.873 9.396 10.765 0.0122 1.6506 -2.3471 + 9672TIP3 OH284407 11.658 2.396 12.642 -0.3983 -0.9700 0.0865 + 9672TIP3 H184408 11.612 2.419 12.562 2.1500 -0.8769 -1.4682 + 9672TIP3 H284409 11.651 2.300 12.648 -3.0238 -0.7785 1.4211 + 9673TIP3 OH284410 3.405 0.815 12.559 0.0246 0.4249 0.2907 + 9673TIP3 H184411 3.344 0.752 12.521 1.8833 -0.1421 -2.0191 + 9673TIP3 H284412 3.480 0.763 12.586 0.5971 1.3864 0.6053 + 9674TIP3 OH284413 1.438 5.511 14.030 -0.1326 0.5430 -0.7602 + 9674TIP3 H184414 1.356 5.466 14.012 0.2581 0.0738 -1.4215 + 9674TIP3 H284415 1.468 5.542 13.945 0.5766 0.3559 -0.5879 + 9675TIP3 OH284416 1.218 7.751 7.887 0.0305 0.4106 -0.8880 + 9675TIP3 H184417 1.124 7.763 7.873 -0.4525 0.1550 1.6885 + 9675TIP3 H284418 1.259 7.814 7.827 -1.7874 0.9467 -1.6461 + 9676TIP3 OH284419 10.388 8.456 16.339 -0.3739 -0.3276 0.1325 + 9676TIP3 H184420 10.311 8.484 16.387 -1.2389 1.0567 -1.9266 + 9676TIP3 H284421 10.461 8.468 16.400 -1.7914 -2.5886 2.4693 + 9677TIP3 OH284422 4.798 2.361 8.892 0.4974 0.1467 0.1499 + 9677TIP3 H184423 4.718 2.318 8.863 -0.6331 1.6832 0.8554 + 9677TIP3 H284424 4.819 2.320 8.976 -0.3704 0.6619 0.6417 + 9678TIP3 OH284425 6.426 3.535 9.194 0.5838 -0.5040 -0.8481 + 9678TIP3 H184426 6.500 3.522 9.135 0.6828 -0.0158 -0.8412 + 9678TIP3 H284427 6.363 3.467 9.170 -1.2055 2.0589 -4.4093 + 9679TIP3 OH284428 2.968 10.615 11.724 -0.3696 -0.7609 -0.2975 + 9679TIP3 H184429 2.910 10.557 11.674 -0.8492 -1.2179 0.7539 + 9679TIP3 H284430 3.040 10.634 11.665 -0.0933 -2.6241 -0.6094 + 9680TIP3 OH284431 8.251 4.117 8.476 0.3139 -0.1620 -0.0858 + 9680TIP3 H184432 8.346 4.103 8.469 0.4915 0.3182 1.1629 + 9680TIP3 H284433 8.235 4.125 8.570 -0.8674 0.4498 -0.3261 + 9681TIP3 OH284434 1.264 2.208 15.632 0.1572 -1.1027 0.1313 + 9681TIP3 H184435 1.356 2.204 15.655 0.2277 0.9704 0.3916 + 9681TIP3 H284436 1.258 2.278 15.567 -0.7374 -3.6381 -2.7849 + 9682TIP3 OH284437 10.432 5.810 8.991 -0.3195 -0.7609 0.1022 + 9682TIP3 H184438 10.408 5.718 8.990 -0.9962 -0.5920 -0.9759 + 9682TIP3 H284439 10.528 5.810 8.984 -0.3602 -1.3788 -0.5767 + 9683TIP3 OH284440 0.009 1.640 10.857 -0.1855 -0.2138 0.2033 + 9683TIP3 H184441 -0.054 1.632 10.929 -0.0766 1.8645 0.5985 + 9683TIP3 H284442 0.090 1.604 10.892 -0.5662 -0.7723 0.5189 + 9684TIP3 OH284443 2.816 2.055 13.858 -0.5283 -0.4884 -0.1244 + 9684TIP3 H184444 2.735 2.101 13.878 -0.1456 -0.7237 2.2063 + 9684TIP3 H284445 2.795 1.962 13.872 0.1944 -0.5258 0.8284 + 9685TIP3 OH284446 9.884 2.592 8.690 -0.1456 -0.0832 -0.1673 + 9685TIP3 H184447 9.958 2.603 8.631 0.6019 -1.0115 0.5674 + 9685TIP3 H284448 9.833 2.672 8.680 -0.2393 -0.3495 -2.3356 + 9686TIP3 OH284449 8.268 8.011 14.639 -0.9617 -0.4818 0.1259 + 9686TIP3 H184450 8.194 7.991 14.582 -0.8258 -1.6028 0.3242 + 9686TIP3 H284451 8.334 7.944 14.618 -1.7506 -2.4393 3.1543 + 9687TIP3 OH284452 1.067 9.982 13.964 0.1358 -0.6187 0.3357 + 9687TIP3 H184453 1.160 9.992 13.986 0.7874 -0.7473 -2.0878 + 9687TIP3 H284454 1.025 9.961 14.048 2.6447 -2.8884 1.1993 + 9688TIP3 OH284455 9.432 10.451 13.788 -0.2008 0.0748 0.5658 + 9688TIP3 H184456 9.473 10.384 13.734 -0.4400 1.1382 -0.9952 + 9688TIP3 H284457 9.497 10.471 13.855 1.1332 0.4623 -0.7956 + 9689TIP3 OH284458 7.395 1.464 12.397 -0.3221 0.0305 0.3375 + 9689TIP3 H184459 7.419 1.545 12.353 -1.5820 0.9966 1.3278 + 9689TIP3 H284460 7.367 1.491 12.485 0.0245 -1.5756 0.9936 + 9690TIP3 OH284461 8.019 0.206 9.197 -0.2086 0.4511 0.1579 + 9690TIP3 H184462 8.062 0.121 9.199 -1.2751 -0.0904 1.6704 + 9690TIP3 H284463 7.956 0.200 9.126 0.6079 0.4584 -0.5856 + 9691TIP3 OH284464 9.587 3.781 9.343 0.4945 -0.3419 -0.1688 + 9691TIP3 H184465 9.545 3.710 9.391 -0.1994 -0.2866 -0.6761 + 9691TIP3 H284466 9.515 3.834 9.310 0.9958 0.8783 0.5823 + 9692TIP3 OH284467 10.430 4.247 12.097 0.3956 -0.1427 0.0909 + 9692TIP3 H184468 10.477 4.330 12.108 0.7561 -0.6278 2.9495 + 9692TIP3 H284469 10.498 4.183 12.077 0.1808 0.1130 -1.5771 + 9693TIP3 OH284470 1.425 7.150 7.663 0.2324 0.1507 0.4798 + 9693TIP3 H184471 1.489 7.196 7.718 0.5643 -0.8010 0.9086 + 9693TIP3 H284472 1.343 7.156 7.711 0.1321 0.7786 0.2538 + 9694TIP3 OH284473 5.682 6.693 13.138 0.0976 -0.5103 0.8326 + 9694TIP3 H184474 5.746 6.702 13.068 -1.7325 -0.9651 -1.0066 + 9694TIP3 H284475 5.603 6.736 13.105 -1.4550 -2.4700 1.7249 + 9695TIP3 OH284476 4.633 0.158 14.053 0.2257 0.1228 -0.5098 + 9695TIP3 H184477 4.728 0.158 14.069 0.2030 -0.2799 -0.3695 + 9695TIP3 H284478 4.609 0.066 14.057 -0.5289 0.3589 1.5013 + 9696TIP3 OH284479 6.712 10.383 10.824 0.4327 -0.2229 -0.1746 + 9696TIP3 H184480 6.639 10.422 10.872 0.4658 -0.5719 0.1685 + 9696TIP3 H284481 6.672 10.344 10.747 0.3725 0.3067 -0.4168 + 9697TIP3 OH284482 10.361 7.662 8.195 0.1992 0.4293 -0.1643 + 9697TIP3 H184483 10.427 7.592 8.193 -0.0775 0.1105 1.1962 + 9697TIP3 H284484 10.345 7.683 8.102 1.6645 0.0039 -0.5380 + 9698TIP3 OH284485 11.394 4.875 9.349 0.2899 0.1422 0.0269 + 9698TIP3 H184486 11.365 4.961 9.378 -0.5314 -0.4870 1.1650 + 9698TIP3 H284487 11.333 4.850 9.281 0.8268 0.6545 -0.6523 + 9699TIP3 OH284488 1.364 2.228 12.055 -0.0570 -0.1152 0.1278 + 9699TIP3 H184489 1.417 2.150 12.037 1.1405 0.5306 0.7418 + 9699TIP3 H284490 1.399 2.295 11.995 -0.9290 0.0181 -0.2424 + 9700TIP3 OH284491 3.481 8.701 14.212 -0.4328 -0.1624 0.0334 + 9700TIP3 H184492 3.494 8.778 14.157 1.2034 -0.4875 -0.0873 + 9700TIP3 H284493 3.389 8.679 14.202 -1.2397 2.4472 0.9626 + 9701TIP3 OH284494 7.000 9.872 13.316 0.8024 -0.0201 -0.1481 + 9701TIP3 H184495 7.054 9.929 13.261 1.2482 -0.7463 -0.4782 + 9701TIP3 H284496 6.986 9.793 13.263 -2.9473 1.1789 -1.2632 + 9702TIP3 OH284497 7.279 11.728 10.950 -0.1747 0.1896 -0.5304 + 9702TIP3 H184498 7.308 11.693 10.866 0.5664 0.0687 -0.2326 + 9702TIP3 H284499 7.293 11.657 11.013 2.3490 1.2842 0.2717 + 9703TIP3 OH284500 1.246 1.249 12.236 -0.5398 0.7292 0.0160 + 9703TIP3 H184501 1.303 1.234 12.312 -0.7797 -0.0287 0.0557 + 9703TIP3 H284502 1.172 1.299 12.271 -0.7867 0.1450 0.3508 + 9704TIP3 OH284503 10.452 3.697 12.034 0.3335 -0.5832 0.5083 + 9704TIP3 H184504 10.520 3.749 11.993 0.4683 -1.4894 -0.4783 + 9704TIP3 H284505 10.372 3.747 12.020 0.4116 -0.7580 -0.7177 + 9705TIP3 OH284506 0.937 5.635 12.651 -0.0975 0.3667 0.5748 + 9705TIP3 H184507 0.906 5.619 12.740 0.1935 -1.5998 0.3509 + 9705TIP3 H284508 0.863 5.613 12.595 -0.2011 1.3773 0.2807 + 9706TIP3 OH284509 4.981 4.579 12.461 -0.5406 0.2124 0.0407 + 9706TIP3 H184510 4.896 4.536 12.451 -0.1962 -0.5915 0.4307 + 9706TIP3 H284511 5.011 4.595 12.372 -0.7571 -0.2051 -0.1085 + 9707TIP3 OH284512 9.447 9.885 15.433 -0.1181 0.6899 -0.4583 + 9707TIP3 H184513 9.409 9.887 15.345 1.0115 0.7221 -0.9678 + 9707TIP3 H284514 9.419 9.967 15.473 -2.2017 -0.1342 -0.0708 + 9708TIP3 OH284515 6.491 8.351 10.691 -0.0343 -0.6548 0.8792 + 9708TIP3 H184516 6.581 8.348 10.724 -0.2807 1.7760 1.9760 + 9708TIP3 H284517 6.476 8.442 10.668 -1.6358 -1.3426 -1.1345 + 9709TIP3 OH284518 1.974 5.926 10.211 -0.1823 -0.5061 0.5628 + 9709TIP3 H184519 1.895 5.916 10.157 -0.9517 0.5302 1.4528 + 9709TIP3 H284520 2.046 5.925 10.148 -1.1213 1.8814 -0.6744 + 9710TIP3 OH284521 9.538 1.662 9.924 0.1611 -0.3275 0.1666 + 9710TIP3 H184522 9.478 1.731 9.951 -1.6724 -0.8441 -2.2046 + 9710TIP3 H284523 9.500 1.582 9.961 -0.2398 -0.5629 -0.7218 + 9711TIP3 OH284524 2.367 1.694 12.939 0.1824 0.4202 0.2506 + 9711TIP3 H184525 2.418 1.615 12.955 2.5990 1.6826 -0.7455 + 9711TIP3 H284526 2.312 1.703 13.017 1.2893 -1.1697 1.2628 + 9712TIP3 OH284527 4.366 6.176 13.668 -0.2123 0.4763 0.3752 + 9712TIP3 H184528 4.337 6.095 13.709 -1.2793 -0.4953 -2.1027 + 9712TIP3 H284529 4.293 6.236 13.678 -2.1470 -0.9620 -3.0847 + 9713TIP3 OH284530 4.252 4.295 10.692 0.3786 0.0272 0.1085 + 9713TIP3 H184531 4.286 4.303 10.603 1.6497 -1.3382 0.4294 + 9713TIP3 H284532 4.255 4.201 10.710 -2.2371 -0.0012 0.7113 + 9714TIP3 OH284533 7.926 10.533 7.716 0.0043 -0.1756 -0.3156 + 9714TIP3 H184534 7.971 10.466 7.768 -0.3997 -0.0523 0.2018 + 9714TIP3 H284535 7.996 10.577 7.668 0.3542 -0.4687 -0.0796 + 9715TIP3 OH284536 3.753 0.926 14.263 0.1545 -0.2975 0.5743 + 9715TIP3 H184537 3.685 0.926 14.330 -1.4044 2.1042 -0.8718 + 9715TIP3 H284538 3.726 0.859 14.201 -0.5360 0.1959 0.3424 + 9716TIP3 OH284539 2.450 0.854 16.146 -0.1075 0.4614 0.3129 + 9716TIP3 H184540 2.459 0.942 16.181 -0.6676 0.1420 1.2925 + 9716TIP3 H284541 2.456 0.865 16.051 -0.7223 1.6301 0.3916 + 9717TIP3 OH284542 4.123 1.641 8.695 0.6121 -0.0782 0.9532 + 9717TIP3 H184543 4.125 1.680 8.607 -1.9530 -3.0844 -0.6572 + 9717TIP3 H284544 4.090 1.711 8.751 -1.4956 0.8887 -1.2730 + 9718TIP3 OH284545 5.118 1.459 10.340 -0.4235 -0.1527 0.5002 + 9718TIP3 H184546 5.079 1.438 10.255 -2.2831 3.0654 0.3790 + 9718TIP3 H284547 5.047 1.445 10.403 -0.3476 1.2473 0.9361 + 9719TIP3 OH284548 8.658 8.071 10.366 0.1451 -0.9082 0.1442 + 9719TIP3 H184549 8.713 8.035 10.436 0.7368 -0.2910 0.0022 + 9719TIP3 H284550 8.652 8.000 10.302 -0.8192 -1.6554 1.0467 + 9720TIP3 OH284551 2.874 2.508 11.994 -0.2646 0.0208 0.2876 + 9720TIP3 H184552 2.837 2.595 12.011 -0.8452 -0.3564 0.9658 + 9720TIP3 H284553 2.894 2.473 12.080 -2.5070 -1.5983 0.2359 + 9721TIP3 OH284554 3.629 3.574 9.395 0.1933 0.0263 -0.2012 + 9721TIP3 H184555 3.552 3.533 9.357 1.1956 -0.3146 -1.9804 + 9721TIP3 H284556 3.694 3.505 9.399 1.4754 1.0408 -1.9889 + 9722TIP3 OH284557 2.584 9.784 12.799 0.5850 0.0454 0.2511 + 9722TIP3 H184558 2.609 9.708 12.747 -0.1210 -1.1118 1.5438 + 9722TIP3 H284559 2.644 9.853 12.770 1.6485 -1.1525 -0.5223 + 9723TIP3 OH284560 1.678 8.904 12.554 -0.3978 0.0062 -0.3246 + 9723TIP3 H184561 1.742 8.833 12.555 -0.0369 0.3308 -0.2167 + 9723TIP3 H284562 1.702 8.957 12.478 -0.5427 0.1251 -0.2876 + 9724TIP3 OH284563 5.897 0.243 17.667 -0.2542 -0.2984 -0.1904 + 9724TIP3 H184564 5.931 0.326 17.700 0.5622 -0.6976 -0.0035 + 9724TIP3 H284565 5.822 0.268 17.612 0.1996 0.5800 -0.4270 + 9725TIP3 OH284566 4.998 6.355 14.753 0.0186 -0.2512 -0.1042 + 9725TIP3 H184567 4.973 6.266 14.776 0.9708 -1.1977 -2.3750 + 9725TIP3 H284568 5.060 6.381 14.821 -0.5244 -1.1937 0.7774 + 9726TIP3 OH284569 0.812 8.285 15.929 0.3159 -0.3073 -0.5114 + 9726TIP3 H184570 0.735 8.277 15.984 -0.1824 -0.2745 -1.1911 + 9726TIP3 H284571 0.818 8.378 15.908 1.4985 -0.0451 0.8698 + 9727TIP3 OH284572 0.278 10.274 11.808 -0.0592 -0.3055 0.5608 + 9727TIP3 H184573 0.274 10.362 11.845 1.2172 0.0074 0.0242 + 9727TIP3 H284574 0.354 10.234 11.851 2.1772 0.4357 -2.3538 + 9728TIP3 OH284575 10.909 6.896 13.889 -0.1905 0.0744 0.3251 + 9728TIP3 H184576 10.839 6.852 13.841 -0.3539 0.6766 0.0060 + 9728TIP3 H284577 10.979 6.906 13.825 -0.2853 0.5872 0.2996 + 9729TIP3 OH284578 6.760 7.726 14.755 0.2947 -0.3461 -0.3377 + 9729TIP3 H184579 6.675 7.710 14.797 -0.1146 1.7258 -0.2622 + 9729TIP3 H284580 6.813 7.767 14.823 0.6649 0.2408 -0.9760 + 9730TIP3 OH284581 2.355 11.038 9.998 0.1134 0.1416 -0.2258 + 9730TIP3 H184582 2.419 10.972 10.027 2.2534 1.7176 -1.0961 + 9730TIP3 H284583 2.281 11.026 10.057 0.1132 -3.4226 -0.7008 + 9731TIP3 OH284584 9.614 10.541 11.333 -0.1135 0.0823 0.7143 + 9731TIP3 H184585 9.602 10.598 11.257 -2.4458 1.4117 1.9497 + 9731TIP3 H284586 9.533 10.492 11.339 1.3239 -2.4722 0.4939 + 9732TIP3 OH284587 0.991 5.848 10.246 0.7904 0.7252 -0.3116 + 9732TIP3 H184588 1.058 5.797 10.292 -0.3024 0.3658 0.9230 + 9732TIP3 H284589 0.995 5.935 10.285 -0.0592 0.4530 0.4093 + 9733TIP3 OH284590 5.167 5.440 10.898 -0.0700 0.2421 0.3430 + 9733TIP3 H184591 5.171 5.462 10.992 -1.8119 1.0866 0.2594 + 9733TIP3 H284592 5.259 5.429 10.873 0.3959 -1.2706 2.4162 + 9734TIP3 OH284593 1.946 4.709 7.092 -0.0994 -0.1641 0.1012 + 9734TIP3 H184594 2.002 4.762 7.035 -0.9553 1.8149 1.0101 + 9734TIP3 H284595 1.993 4.626 7.101 1.0329 0.1982 -1.8298 + 9735TIP3 OH284596 4.599 1.324 15.216 0.0970 0.0989 -0.2294 + 9735TIP3 H184597 4.670 1.307 15.278 0.7088 1.2169 -0.5940 + 9735TIP3 H284598 4.573 1.238 15.185 0.2914 -0.4224 1.0254 + 9736TIP3 OH284599 5.476 2.978 9.909 0.0949 -0.5356 -0.7031 + 9736TIP3 H184600 5.481 2.996 9.815 -1.6611 1.3878 -0.5118 + 9736TIP3 H284601 5.384 2.958 9.925 0.7655 -3.2272 0.3034 + 9737TIP3 OH284602 11.347 8.188 10.109 -0.0748 -0.3446 -0.3867 + 9737TIP3 H184603 11.327 8.219 10.020 -0.6206 0.6116 0.0470 + 9737TIP3 H284604 11.406 8.255 10.145 -1.4455 0.3599 0.6475 + 9738TIP3 OH284605 7.260 3.946 16.090 -0.2255 0.9275 0.0752 + 9738TIP3 H184606 7.219 3.879 16.036 0.9986 0.9421 -0.9270 + 9738TIP3 H284607 7.272 4.020 16.031 -1.6584 2.1058 1.1950 + 9739TIP3 OH284608 9.140 6.102 10.173 0.4783 0.5122 -0.0373 + 9739TIP3 H184609 9.103 6.165 10.235 -1.0988 -1.0150 0.6461 + 9739TIP3 H284610 9.190 6.156 10.112 0.8412 2.2239 1.6618 + 9740TIP3 OH284611 9.059 11.562 8.264 0.3142 0.5894 0.0316 + 9740TIP3 H184612 9.134 11.587 8.320 -0.2217 0.7860 0.6783 + 9740TIP3 H284613 9.099 11.529 8.184 1.1042 3.0373 -0.6917 + 9741TIP3 OH284614 4.094 11.385 16.353 0.2725 -0.0781 0.1743 + 9741TIP3 H184615 4.100 11.433 16.436 0.2736 -2.0638 1.3798 + 9741TIP3 H284616 4.172 11.412 16.304 1.2360 -0.2027 1.5832 + 9742TIP3 OH284617 11.261 7.344 11.375 -0.3227 0.3019 0.1260 + 9742TIP3 H184618 11.238 7.260 11.336 0.6919 0.5472 -1.0428 + 9742TIP3 H284619 11.327 7.323 11.441 0.5322 0.2518 -0.7284 + 9743TIP3 OH284620 5.311 2.567 11.715 -0.1203 0.0581 0.2179 + 9743TIP3 H184621 5.279 2.583 11.626 1.1788 1.9449 0.0363 + 9743TIP3 H284622 5.293 2.648 11.762 2.5072 0.4976 0.6138 + 9744TIP3 OH284623 9.522 7.664 11.872 -0.3787 -0.0606 -0.5515 + 9744TIP3 H184624 9.442 7.612 11.873 -1.2254 1.1895 0.1321 + 9744TIP3 H284625 9.549 7.668 11.964 1.0663 -1.3037 -0.8853 + 9745TIP3 OH284626 5.517 7.383 10.764 0.4109 -0.2006 -0.2471 + 9745TIP3 H184627 5.610 7.403 10.756 0.8908 -2.3521 -0.5694 + 9745TIP3 H284628 5.493 7.346 10.679 -1.0209 1.2840 -0.5283 + 9746TIP3 OH284629 11.067 2.442 13.686 0.2271 0.0150 0.1508 + 9746TIP3 H184630 11.013 2.487 13.621 1.2451 2.7360 1.0302 + 9746TIP3 H284631 11.008 2.425 13.759 -0.0917 0.3610 -0.0213 + 9747TIP3 OH284632 9.648 11.490 10.327 0.0137 -0.9577 0.1023 + 9747TIP3 H184633 9.729 11.540 10.327 -0.3342 -0.3616 1.3160 + 9747TIP3 H284634 9.598 11.524 10.253 0.4350 -0.6129 -0.0243 + 9748TIP3 OH284635 4.771 9.779 12.428 0.2387 0.1261 -0.1283 + 9748TIP3 H184636 4.756 9.717 12.500 -2.2955 0.3603 -0.3406 + 9748TIP3 H284637 4.775 9.864 12.471 -0.5339 0.1938 -0.1744 + 9749TIP3 OH284638 9.445 6.637 13.377 0.3049 0.1411 -0.1298 + 9749TIP3 H184639 9.466 6.574 13.308 -0.5818 -0.7207 0.3665 + 9749TIP3 H284640 9.349 6.638 13.382 0.3190 1.0107 0.3546 + 9750TIP3 OH284641 6.075 2.891 8.112 0.1932 -0.0759 -0.6763 + 9750TIP3 H184642 5.980 2.889 8.117 0.2406 0.0901 1.0966 + 9750TIP3 H284643 6.100 2.800 8.093 -0.3272 0.0936 -2.2955 + 9751TIP3 OH284644 3.424 9.967 9.459 -0.5382 -0.1198 -0.0837 + 9751TIP3 H184645 3.458 9.896 9.405 0.0515 -0.9973 1.3555 + 9751TIP3 H284646 3.415 10.041 9.400 0.3133 -0.9497 -1.3026 + 9752TIP3 OH284647 5.717 8.453 11.007 -0.3339 0.0389 -0.0509 + 9752TIP3 H184648 5.764 8.433 11.088 -0.2914 -0.6032 -0.2240 + 9752TIP3 H284649 5.656 8.379 10.997 -2.6052 1.6268 1.0508 + 9753TIP3 OH284650 2.695 5.854 14.520 -0.2469 -0.1158 0.6142 + 9753TIP3 H184651 2.775 5.870 14.469 -1.0462 0.8511 -0.4138 + 9753TIP3 H284652 2.704 5.765 14.552 1.6137 0.2382 1.2218 + 9754TIP3 OH284653 3.697 6.797 13.382 0.2598 -0.0383 -0.0805 + 9754TIP3 H184654 3.630 6.732 13.360 0.1556 0.4950 -1.4359 + 9754TIP3 H284655 3.779 6.758 13.353 0.3618 -0.0936 0.2773 + 9755TIP3 OH284656 11.005 0.544 9.565 0.6850 0.4551 -0.7992 + 9755TIP3 H184657 10.968 0.569 9.649 1.1946 -0.1030 -0.3965 + 9755TIP3 H284658 11.058 0.619 9.539 1.0881 0.3617 -0.2760 + 9756TIP3 OH284659 9.668 3.046 11.582 -0.2715 0.2674 -0.0713 + 9756TIP3 H184660 9.574 3.063 11.573 0.0589 1.9700 -0.6436 + 9756TIP3 H284661 9.704 3.127 11.619 0.9124 -0.5458 0.6389 + 9757TIP3 OH284662 7.382 2.571 14.794 -0.6856 0.0448 -0.2233 + 9757TIP3 H184663 7.310 2.627 14.767 0.1747 0.6649 -1.3546 + 9757TIP3 H284664 7.407 2.603 14.881 -0.3037 1.3526 -0.7864 + 9758TIP3 OH284665 6.638 5.212 12.899 -0.1776 -0.5417 0.3180 + 9758TIP3 H184666 6.672 5.127 12.872 0.8557 0.7336 -2.8185 + 9758TIP3 H284667 6.543 5.199 12.904 0.0413 -2.1081 0.9902 + 9759TIP3 OH284668 3.902 3.616 9.526 0.2213 0.4760 0.5135 + 9759TIP3 H184669 3.902 3.646 9.617 -0.6526 0.6182 0.4726 + 9759TIP3 H284670 3.849 3.681 9.479 1.3547 0.8682 -0.2558 + 9760TIP3 OH284671 10.199 5.170 8.386 0.0076 0.2037 -0.1264 + 9760TIP3 H184672 10.175 5.263 8.385 -1.9292 -0.2410 0.5837 + 9760TIP3 H284673 10.261 5.161 8.314 -0.6629 1.8384 -0.9725 + 9761TIP3 OH284674 8.789 3.778 16.428 0.1855 -0.3446 0.6389 + 9761TIP3 H184675 8.751 3.853 16.382 2.5905 -0.1279 -1.1702 + 9761TIP3 H284676 8.723 3.709 16.420 -1.2561 0.9902 0.6482 + 9762TIP3 OH284677 4.372 7.730 12.253 -0.2019 -0.3840 -0.2797 + 9762TIP3 H184678 4.423 7.793 12.304 -0.3445 -1.1024 0.7982 + 9762TIP3 H284679 4.407 7.736 12.164 1.2619 -0.3234 0.2684 + 9763TIP3 OH284680 8.312 3.770 12.534 0.2071 -0.4699 0.4431 + 9763TIP3 H184681 8.297 3.676 12.537 2.4416 -1.1297 -3.3549 + 9763TIP3 H284682 8.225 3.808 12.521 -0.4266 -2.3399 -1.2071 + 9764TIP3 OH284683 1.317 11.247 11.144 0.0995 -0.9017 -0.4299 + 9764TIP3 H184684 1.277 11.327 11.181 -0.4885 -0.9364 -0.9737 + 9764TIP3 H284685 1.264 11.228 11.067 1.0442 -1.0907 -1.0380 + 9765TIP3 OH284686 8.725 5.870 9.989 -0.1243 0.0827 0.1658 + 9765TIP3 H184687 8.712 5.780 10.019 -0.8657 0.7288 1.9062 + 9765TIP3 H284688 8.636 5.902 9.972 0.1030 0.6338 -0.0002 + 9766TIP3 OH284689 7.107 5.398 8.286 0.0553 0.0815 0.3325 + 9766TIP3 H184690 7.057 5.378 8.207 -0.4445 -0.6846 0.8346 + 9766TIP3 H284691 7.049 5.452 8.339 0.3915 0.5990 0.1800 + 9767TIP3 OH284692 3.696 1.763 14.399 -0.2953 -0.0690 0.1718 + 9767TIP3 H184693 3.652 1.759 14.314 -0.6417 1.8636 0.2177 + 9767TIP3 H284694 3.726 1.854 14.406 -0.1187 -0.2391 2.0301 + 9768TIP3 OH284695 0.992 10.751 8.860 0.0383 0.0173 0.4275 + 9768TIP3 H184696 1.051 10.820 8.890 2.2033 -1.3695 -0.3949 + 9768TIP3 H284697 0.913 10.762 8.912 0.7526 2.3694 1.1279 + 9769TIP3 OH284698 1.487 9.885 13.823 0.0201 0.5709 0.0320 + 9769TIP3 H184699 1.526 9.896 13.910 1.0312 -0.3074 -0.2857 + 9769TIP3 H284700 1.561 9.863 13.766 -0.9016 -1.0009 -0.6219 + 9770TIP3 OH284701 5.509 10.227 8.203 0.5451 0.4701 0.1464 + 9770TIP3 H184702 5.441 10.234 8.136 -0.7314 -0.9224 1.2188 + 9770TIP3 H284703 5.470 10.271 8.280 0.9632 -0.1074 0.6946 + 9771TIP3 OH284704 0.907 3.945 12.981 0.1310 0.9800 0.1532 + 9771TIP3 H184705 0.882 4.024 13.029 -2.2540 0.2251 0.2715 + 9771TIP3 H284706 0.871 3.958 12.893 -0.8805 -0.2103 0.3652 + 9772TIP3 OH284707 1.095 5.520 14.351 0.0896 0.6516 0.0764 + 9772TIP3 H184708 1.037 5.590 14.381 0.9037 1.7154 -0.7500 + 9772TIP3 H284709 1.043 5.471 14.288 -1.2310 -0.8745 2.2463 + 9773TIP3 OH284710 5.040 10.551 12.991 -0.2295 0.1255 -0.0245 + 9773TIP3 H184711 4.961 10.588 12.950 -0.1349 -1.4321 -1.7238 + 9773TIP3 H284712 5.022 10.556 13.085 -2.0834 0.4060 -0.3493 + 9774TIP3 OH284713 4.046 5.182 10.263 0.1113 0.3520 -0.2410 + 9774TIP3 H184714 3.975 5.246 10.268 -0.4559 -0.2795 -0.2305 + 9774TIP3 H284715 4.008 5.100 10.293 0.4987 -0.2831 -1.4269 + 9775TIP3 OH284716 1.729 6.777 8.959 0.3097 -0.3192 -0.3978 + 9775TIP3 H184717 1.811 6.729 8.973 1.3142 1.1796 -0.7795 + 9775TIP3 H284718 1.722 6.786 8.864 -0.2858 -0.3992 -0.3642 + 9776TIP3 OH284719 4.882 5.364 12.790 0.3059 0.1957 0.0141 + 9776TIP3 H184720 4.837 5.426 12.847 -0.0442 0.8168 -0.9107 + 9776TIP3 H284721 4.912 5.294 12.849 -1.6378 -0.1278 0.7151 + 9777TIP3 OH284722 10.717 3.327 14.815 -0.0136 -0.3671 -0.0309 + 9777TIP3 H184723 10.813 3.319 14.809 0.0289 0.8551 -1.7805 + 9777TIP3 H284724 10.703 3.413 14.855 -0.3474 0.0874 -1.0833 + 9778TIP3 OH284725 2.327 6.788 15.312 0.3531 0.2523 0.1089 + 9778TIP3 H184726 2.266 6.793 15.386 0.6763 -0.7011 0.4615 + 9778TIP3 H284727 2.277 6.817 15.237 -0.2423 0.4187 0.5623 + 9779TIP3 OH284728 7.334 8.639 10.346 -0.0026 0.0068 -0.0090 + 9779TIP3 H184729 7.269 8.590 10.295 0.2583 -0.1963 -0.1492 + 9779TIP3 H284730 7.327 8.604 10.435 -1.9540 1.8200 0.6354 + 9780TIP3 OH284731 4.560 10.869 9.949 -0.4122 0.1785 0.0304 + 9780TIP3 H184732 4.490 10.916 9.995 -1.9635 -0.9045 -1.0985 + 9780TIP3 H284733 4.533 10.778 9.952 0.8345 -0.2280 -0.6695 + 9781TIP3 OH284734 5.666 10.243 9.953 0.2756 0.1481 -0.3698 + 9781TIP3 H184735 5.644 10.195 10.033 0.8547 0.5803 0.0537 + 9781TIP3 H284736 5.715 10.181 9.900 1.2477 0.3394 0.2864 + 9782TIP3 OH284737 10.511 2.921 13.858 0.0792 -0.6814 0.3808 + 9782TIP3 H184738 10.419 2.946 13.859 -0.3775 -2.2438 1.6368 + 9782TIP3 H284739 10.558 3.000 13.886 -0.7052 0.5676 -1.6942 + 9783TIP3 OH284740 6.946 2.996 12.823 -0.3091 -0.2308 -0.2385 + 9783TIP3 H184741 6.894 3.075 12.835 -0.9927 -0.5354 -1.0949 + 9783TIP3 H284742 6.882 2.926 12.808 0.2627 -1.0562 1.0011 + 9784TIP3 OH284743 7.176 3.225 12.467 0.3835 0.0408 -0.2470 + 9784TIP3 H184744 7.121 3.175 12.529 0.0972 0.6878 0.0319 + 9784TIP3 H284745 7.265 3.213 12.499 0.2537 0.2229 0.1916 + 9785TIP3 OH284746 7.360 2.899 12.476 -0.7967 -0.5022 -0.2353 + 9785TIP3 H184747 7.273 2.899 12.436 -0.8689 -0.7362 -0.0811 + 9785TIP3 H284748 7.380 2.992 12.489 -0.3802 -0.3638 -1.6471 + 9786TIP3 OH284749 8.995 8.611 10.208 -0.2060 0.1453 0.0585 + 9786TIP3 H184750 9.073 8.626 10.154 -0.8506 1.7553 -0.4896 + 9786TIP3 H284751 8.944 8.547 10.159 -0.7300 1.5114 -1.2612 + 9787TIP3 OH284752 4.073 5.321 9.684 0.3721 0.1377 -0.0218 + 9787TIP3 H184753 4.094 5.398 9.631 0.9660 0.5428 0.7813 + 9787TIP3 H284754 4.133 5.253 9.653 -2.2113 -1.0690 -2.9547 + 9788TIP3 OH284755 0.056 1.418 11.717 -0.0646 0.1132 -0.0741 + 9788TIP3 H184756 0.073 1.491 11.657 0.0167 -1.2122 -1.7533 + 9788TIP3 H284757 0.140 1.371 11.721 -0.2235 -0.1218 0.6819 + 9789TIP3 OH284758 9.110 11.446 9.380 0.0914 -0.6657 0.2152 + 9789TIP3 H184759 9.077 11.493 9.304 -2.7477 -1.3058 0.9425 + 9789TIP3 H284760 9.063 11.484 9.454 -1.0841 -3.4287 1.0113 + 9790TIP3 OH284761 8.765 0.818 10.752 -0.1283 0.3653 0.1560 + 9790TIP3 H184762 8.831 0.762 10.791 -1.3000 -1.3133 -0.1918 + 9790TIP3 H284763 8.772 0.802 10.658 0.0192 1.3844 -0.0213 + 9791TIP3 OH284764 5.533 3.826 8.764 0.2328 0.4186 -0.2485 + 9791TIP3 H184765 5.541 3.907 8.814 -0.5364 1.1498 -1.2720 + 9791TIP3 H284766 5.555 3.757 8.827 0.6308 1.3875 0.7141 + 9792TIP3 OH284767 0.543 9.772 14.949 -0.4794 0.3779 0.3767 + 9792TIP3 H184768 0.549 9.722 15.030 0.9988 -1.6913 -0.9174 + 9792TIP3 H284769 0.462 9.743 14.909 0.5531 -1.3968 -0.5491 + 9793TIP3 OH284770 6.781 3.360 14.166 -0.0392 -0.3530 0.1892 + 9793TIP3 H184771 6.805 3.375 14.257 -1.1931 -0.8830 0.6046 + 9793TIP3 H284772 6.702 3.412 14.153 -0.4013 -0.9888 -0.2252 + 9794TIP3 OH284773 6.539 10.359 10.103 0.1236 -0.4189 -0.5125 + 9794TIP3 H184774 6.502 10.348 10.016 0.0998 0.7427 -0.6607 + 9794TIP3 H284775 6.586 10.442 10.099 -0.9364 0.2939 0.9323 + 9795TIP3 OH284776 8.478 4.045 9.578 0.0580 -0.6864 0.4415 + 9795TIP3 H184777 8.391 4.007 9.594 0.1823 -0.6825 1.1953 + 9795TIP3 H284778 8.514 3.995 9.506 -0.6907 -0.4972 -0.0757 + 9796TIP3 OH284779 0.751 1.928 9.854 0.7113 0.2712 0.3732 + 9796TIP3 H184780 0.675 1.877 9.827 -0.2865 1.4100 0.9347 + 9796TIP3 H284781 0.825 1.888 9.808 -0.5072 0.4169 -1.8414 + 9797TIP3 OH284782 9.180 0.750 9.489 0.9492 0.5325 -0.2766 + 9797TIP3 H184783 9.216 0.805 9.419 3.3051 0.0828 0.4954 + 9797TIP3 H284784 9.206 0.795 9.570 -0.5957 0.3603 0.3384 + 9798TIP3 OH284785 0.196 5.537 14.700 -0.1176 0.1520 -0.4972 + 9798TIP3 H184786 0.141 5.481 14.645 -0.6063 -0.0313 0.1595 + 9798TIP3 H284787 0.135 5.600 14.739 -0.5471 -2.0718 2.8543 + 9799TIP3 OH284788 2.639 8.429 8.187 0.2064 -0.0051 0.6398 + 9799TIP3 H184789 2.568 8.483 8.152 0.6364 -1.3350 -2.6776 + 9799TIP3 H284790 2.599 8.344 8.204 0.7583 -0.4676 -0.2967 + 9800TIP3 OH284791 0.112 1.885 10.724 -0.2649 -0.2870 0.3392 + 9800TIP3 H184792 0.037 1.937 10.695 0.1211 -0.5046 -1.0982 + 9800TIP3 H284793 0.083 1.846 10.807 -1.5519 0.0221 0.0582 + 9801TIP3 OH284794 8.965 1.161 13.692 0.2516 -0.4874 -0.4958 + 9801TIP3 H184795 9.049 1.207 13.697 0.3488 -0.3621 -2.3858 + 9801TIP3 H284796 8.964 1.105 13.769 1.3982 0.6014 0.3578 + 9802TIP3 OH284797 1.062 4.086 12.739 -0.5791 -0.2357 0.2073 + 9802TIP3 H184798 1.068 4.181 12.736 0.0604 -0.1987 1.6470 + 9802TIP3 H284799 0.991 4.064 12.679 -0.3883 1.1001 -0.5473 + 9803TIP3 OH284800 0.388 0.194 11.622 -0.2845 0.1658 0.4199 + 9803TIP3 H184801 0.440 0.274 11.628 1.4714 -0.8624 -0.4472 + 9803TIP3 H284802 0.394 0.155 11.709 1.4425 -0.5218 0.0375 + 9804TIP3 OH284803 4.370 6.635 9.469 -0.3115 0.3226 -0.1260 + 9804TIP3 H184804 4.347 6.545 9.493 -0.3474 -0.1079 -1.6618 + 9804TIP3 H284805 4.302 6.661 9.407 0.3348 1.0034 -0.5633 + 9805TIP3 OH284806 1.487 8.068 10.387 -0.4996 -0.2946 0.0927 + 9805TIP3 H184807 1.509 7.994 10.329 1.1453 -0.6057 1.0327 + 9805TIP3 H284808 1.418 8.115 10.341 1.7458 0.3615 -2.9390 + 9806TIP3 OH284809 10.770 8.983 8.732 -0.4178 -0.2011 0.0300 + 9806TIP3 H184810 10.765 8.927 8.655 -0.2391 2.7759 -2.3141 + 9806TIP3 H284811 10.806 8.926 8.800 -1.1038 -3.1211 -1.8601 + 9807TIP3 OH284812 1.155 8.973 10.906 0.2887 -0.6548 0.4573 + 9807TIP3 H184813 1.065 8.978 10.939 -0.0910 2.0196 -0.7216 + 9807TIP3 H284814 1.147 8.938 10.817 0.0874 1.5004 -0.4345 + 9808TIP3 OH284815 1.265 5.643 10.182 0.6092 0.5825 -0.2515 + 9808TIP3 H184816 1.266 5.606 10.270 -0.7465 1.2249 0.0636 + 9808TIP3 H284817 1.295 5.733 10.193 1.8634 0.2335 -0.6902 + 9809TIP3 OH284818 7.987 1.192 13.073 0.3643 -0.1321 0.2641 + 9809TIP3 H184819 7.917 1.145 13.118 -0.1244 0.7646 0.4631 + 9809TIP3 H284820 7.985 1.160 12.983 0.3342 -0.8072 0.5005 + 9810TIP3 OH284821 11.091 5.707 14.589 -0.4121 -0.0617 -1.2708 + 9810TIP3 H184822 11.064 5.654 14.664 -1.2499 0.3561 -1.2659 + 9810TIP3 H284823 11.124 5.643 14.525 1.6816 -0.3273 -0.0211 + 9811TIP3 OH284824 6.252 11.172 15.080 0.0761 0.1015 0.2122 + 9811TIP3 H184825 6.256 11.252 15.028 -1.2254 0.1365 0.1317 + 9811TIP3 H284826 6.194 11.194 15.154 1.1868 -0.2107 1.2006 + 9812TIP3 OH284827 10.396 0.692 9.275 -0.0649 0.0852 0.1034 + 9812TIP3 H184828 10.465 0.644 9.228 0.5944 2.2072 -1.2459 + 9812TIP3 H284829 10.314 0.654 9.245 0.3939 0.6208 -1.9877 + 9813TIP3 OH284830 6.262 3.997 10.060 -0.6689 -0.0929 0.1429 + 9813TIP3 H184831 6.174 4.035 10.064 -0.9141 -0.7691 2.7230 + 9813TIP3 H284832 6.248 3.904 10.080 0.5655 -0.3936 -0.3044 + 9814TIP3 OH284833 1.492 9.995 10.385 -0.7984 -0.1400 0.7129 + 9814TIP3 H184834 1.469 10.049 10.460 -2.6136 -1.1084 0.9378 + 9814TIP3 H284835 1.486 9.905 10.417 -0.6729 -0.5452 -0.3392 + 9815TIP3 OH284836 4.751 5.547 12.969 0.0388 0.1366 -0.2055 + 9815TIP3 H184837 4.750 5.490 13.046 1.1335 0.0070 -0.2812 + 9815TIP3 H284838 4.823 5.607 12.985 -0.8639 1.2793 -0.3069 + 9816TIP3 OH284839 6.741 0.971 14.353 -0.1902 0.2154 -0.2459 + 9816TIP3 H184840 6.832 0.948 14.334 -0.6131 -3.2126 1.2253 + 9816TIP3 H284841 6.747 1.032 14.426 0.9297 -0.1100 -0.0459 + 9817TIP3 OH284842 0.643 3.419 12.603 -0.1255 0.0069 -0.3841 + 9817TIP3 H184843 0.704 3.379 12.541 -0.4239 -0.6307 -0.2737 + 9817TIP3 H284844 0.623 3.504 12.565 2.7297 1.3272 0.7672 + 9818TIP3 OH284845 7.549 3.096 14.497 -0.1985 -0.1186 -0.1630 + 9818TIP3 H184846 7.597 3.023 14.536 -1.0835 -0.9556 -0.5927 + 9818TIP3 H284847 7.582 3.173 14.542 1.4342 -0.6679 -0.3469 + 9819TIP3 OH284848 2.121 4.066 12.254 0.1926 -0.0165 0.4611 + 9819TIP3 H184849 2.193 4.128 12.261 -0.5091 1.1428 -1.6557 + 9819TIP3 H284850 2.108 4.054 12.160 -0.2460 -2.7776 0.7745 + 9820TIP3 OH284851 9.098 0.245 15.757 -0.2183 0.1116 0.3094 + 9820TIP3 H184852 9.160 0.191 15.806 0.3428 0.4849 0.0167 + 9820TIP3 H284853 9.019 0.246 15.811 0.1832 0.0160 0.9095 + 9821TIP3 OH284854 7.637 0.813 9.132 0.0586 0.2080 0.1639 + 9821TIP3 H184855 7.660 0.775 9.047 2.4554 2.9422 -0.6035 + 9821TIP3 H284856 7.692 0.892 9.138 -0.5209 0.5125 3.9731 + 9822TIP3 OH284857 0.429 7.560 15.256 0.2136 -0.3078 -0.0518 + 9822TIP3 H184858 0.355 7.559 15.195 -0.5174 0.4543 0.7908 + 9822TIP3 H284859 0.419 7.481 15.308 0.6964 -0.8315 -0.7422 + 9823TIP3 OH284860 8.732 11.228 10.148 -0.1592 -0.2398 -0.0920 + 9823TIP3 H184861 8.746 11.229 10.053 0.5944 -1.6533 -0.0101 + 9823TIP3 H284862 8.819 11.238 10.185 -0.4046 -0.1357 0.4557 + 9824TIP3 OH284863 9.151 10.627 9.549 0.2263 0.0944 -0.3195 + 9824TIP3 H184864 9.228 10.667 9.589 -0.0096 -0.2685 0.5053 + 9824TIP3 H284865 9.178 10.608 9.459 0.8504 0.6597 -0.2549 + 9825TIP3 OH284866 7.939 7.738 12.784 0.1589 -0.5879 0.1047 + 9825TIP3 H184867 7.893 7.821 12.788 -0.0456 -0.7427 1.0831 + 9825TIP3 H284868 8.031 7.761 12.785 0.1926 -0.2364 -2.5053 + 9826TIP3 OH284869 11.336 4.603 10.135 -0.0247 -1.0427 -0.0432 + 9826TIP3 H184870 11.312 4.538 10.069 1.5790 -0.4875 -1.2515 + 9826TIP3 H284871 11.258 4.657 10.145 -0.3896 -1.2840 -1.3372 + 9827TIP3 OH284872 10.995 9.335 12.040 -0.1712 0.1443 0.0704 + 9827TIP3 H184873 11.078 9.308 12.081 -0.7779 -0.5415 0.8740 + 9827TIP3 H284874 11.022 9.392 11.968 1.1146 -1.4784 -0.8074 + 9828TIP3 OH284875 6.393 11.180 14.549 -0.8740 0.2628 0.1316 + 9828TIP3 H184876 6.412 11.233 14.472 -0.1101 -0.6794 -0.3661 + 9828TIP3 H284877 6.306 11.208 14.578 -1.8043 -0.3348 -1.9222 + 9829TIP3 OH284878 11.223 7.815 12.628 -0.2735 -0.0197 0.1500 + 9829TIP3 H184879 11.314 7.840 12.641 -0.8467 1.8881 0.8413 + 9829TIP3 H284880 11.185 7.887 12.577 -1.4394 -0.6738 0.0539 + 9830TIP3 OH284881 4.149 10.584 10.875 -0.8657 -0.6451 -0.5256 + 9830TIP3 H184882 4.214 10.650 10.895 -1.2572 -1.0792 2.5630 + 9830TIP3 H284883 4.066 10.621 10.905 -1.5520 -1.3864 -1.4313 + 9831TIP3 OH284884 8.317 8.884 13.537 -0.4336 -0.5334 0.2754 + 9831TIP3 H184885 8.389 8.821 13.529 -0.4304 -0.6731 1.2202 + 9831TIP3 H284886 8.307 8.897 13.632 -1.7056 -0.5703 0.1651 + 9832TIP3 OH284887 7.231 6.395 15.182 -0.5162 0.4025 -0.0536 + 9832TIP3 H184888 7.177 6.395 15.103 -1.6623 -0.8575 0.6903 + 9832TIP3 H284889 7.209 6.313 15.227 0.8172 0.6324 1.1049 + 9833TIP3 OH284890 6.592 8.046 13.343 -0.4137 0.3563 -0.0544 + 9833TIP3 H184891 6.625 8.041 13.432 0.5687 -1.8164 -0.4900 + 9833TIP3 H284892 6.624 8.130 13.310 2.0236 -0.2526 0.5997 + 9834TIP3 OH284893 0.762 7.408 10.714 -0.1349 -0.0515 -0.4075 + 9834TIP3 H184894 0.675 7.445 10.731 -0.2716 -1.3310 2.0161 + 9834TIP3 H284895 0.744 7.318 10.686 0.4059 -0.1010 -0.5956 + 9835TIP3 OH284896 4.805 2.981 12.105 0.2513 0.0169 -0.0098 + 9835TIP3 H184897 4.783 3.055 12.049 0.8929 0.3066 0.1073 + 9835TIP3 H284898 4.727 2.926 12.105 0.4987 -0.3837 -1.7992 + 9836TIP3 OH284899 9.105 8.976 14.936 -0.1084 0.4230 -0.0201 + 9836TIP3 H184900 9.171 8.947 14.873 1.7447 1.0601 1.5700 + 9836TIP3 H284901 9.151 9.035 14.995 -2.9659 4.1910 -1.1635 + 9837TIP3 OH284902 3.532 11.378 11.279 0.4484 0.0405 -0.8848 + 9837TIP3 H184903 3.500 11.452 11.227 -0.8544 -0.3288 -0.6618 + 9837TIP3 H284904 3.627 11.381 11.269 0.7530 3.3580 1.2636 + 9838TIP3 OH284905 7.056 2.313 12.793 -0.0042 0.6415 0.4124 + 9838TIP3 H184906 7.090 2.358 12.871 0.5467 1.3837 -0.2494 + 9838TIP3 H284907 7.084 2.222 12.805 -0.3668 0.6294 1.3245 + 9839TIP3 OH284908 6.543 1.045 10.000 0.0239 -0.3261 -0.0606 + 9839TIP3 H184909 6.481 1.114 10.023 -1.3422 -0.9684 -1.6532 + 9839TIP3 H284910 6.565 1.061 9.909 0.6309 -1.2745 -0.0957 + 9840TIP3 OH284911 4.506 9.822 11.453 0.3921 0.2240 -0.2451 + 9840TIP3 H184912 4.526 9.829 11.546 -0.0631 -0.8567 -0.0507 + 9840TIP3 H284913 4.564 9.752 11.422 1.7435 1.6740 -1.1545 + 9841TIP3 OH284914 0.532 11.619 8.722 -0.5526 -0.1533 -0.5222 + 9841TIP3 H184915 0.517 11.607 8.816 0.7533 -1.6421 -0.4810 + 9841TIP3 H284916 0.444 11.618 8.684 -1.0057 -1.8230 0.4584 + 9842TIP3 OH284917 9.227 10.601 13.938 0.1519 -0.6178 0.2538 + 9842TIP3 H184918 9.264 10.515 13.921 1.0518 0.1024 -1.6926 + 9842TIP3 H284919 9.145 10.603 13.889 0.3419 -0.2275 -0.0546 + 9843TIP3 OH284920 5.154 7.110 13.509 0.5396 -0.4696 0.1466 + 9843TIP3 H184921 5.166 7.204 13.525 0.5506 -0.4873 0.2415 + 9843TIP3 H284922 5.243 7.075 13.503 0.5396 -0.5743 0.6951 + 9844TIP3 OH284923 3.981 8.090 16.270 0.0276 0.1451 0.2819 + 9844TIP3 H184924 3.964 8.096 16.364 1.3939 -0.9059 0.6291 + 9844TIP3 H284925 4.004 8.179 16.244 -0.3702 0.4474 0.9294 + 9845TIP3 OH284926 7.774 11.315 9.597 0.1391 0.4469 -0.3909 + 9845TIP3 H184927 7.703 11.312 9.533 -0.1365 -0.4282 -0.0683 + 9845TIP3 H284928 7.809 11.404 9.591 -2.1217 1.5020 0.6402 + 9846TIP3 OH284929 4.956 2.668 10.849 0.4115 -0.1749 -0.3170 + 9846TIP3 H184930 5.046 2.638 10.832 1.5375 1.3849 2.3215 + 9846TIP3 H284931 4.958 2.761 10.829 -0.9248 -0.3025 -1.1372 + 9847TIP3 OH284932 10.290 10.175 15.415 0.0800 0.4458 0.1618 + 9847TIP3 H184933 10.292 10.089 15.457 -1.7717 -0.2243 -0.9812 + 9847TIP3 H284934 10.356 10.169 15.345 0.7017 0.3555 0.7433 + 9848TIP3 OH284935 8.915 11.572 8.494 0.2176 -0.1256 -0.3351 + 9848TIP3 H184936 8.885 11.660 8.469 -1.0791 -0.2318 0.7674 + 9848TIP3 H284937 8.977 11.548 8.425 -0.1197 1.2713 -1.1670 + 9849TIP3 OH284938 5.258 3.037 14.541 0.4716 -0.7038 -0.5073 + 9849TIP3 H184939 5.235 3.044 14.448 -0.1161 -0.1212 -0.3267 + 9849TIP3 H284940 5.339 3.086 14.549 1.1443 -1.7200 -0.9197 + 9850TIP3 OH284941 1.513 6.997 13.580 -0.7857 -0.2019 0.3364 + 9850TIP3 H184942 1.541 7.056 13.650 0.6873 -0.5025 0.0342 + 9850TIP3 H284943 1.510 6.911 13.621 -2.7144 -0.0004 0.7203 + 9851TIP3 OH284944 11.308 11.388 12.499 0.4681 0.6945 -0.4957 + 9851TIP3 H184945 11.358 11.464 12.471 -0.2482 1.5891 0.5948 + 9851TIP3 H284946 11.264 11.416 12.579 1.2160 -1.2664 0.6910 + 9852TIP3 OH284947 11.031 3.788 11.112 -0.0437 0.0238 -0.0741 + 9852TIP3 H184948 10.964 3.753 11.172 -1.2096 1.1312 -0.6939 + 9852TIP3 H284949 11.062 3.711 11.064 -2.1035 -0.3075 -0.9689 + 9853TIP3 OH284950 0.980 7.564 8.647 0.1702 -0.3075 -0.5422 + 9853TIP3 H184951 1.029 7.503 8.702 -1.2269 -2.8000 -1.8978 + 9853TIP3 H284952 1.045 7.627 8.616 1.5739 -0.7714 1.3117 + 9854TIP3 OH284953 5.122 1.408 9.047 0.1445 -0.6094 -0.5192 + 9854TIP3 H184954 5.135 1.456 9.129 0.5921 -0.4774 -0.6659 + 9854TIP3 H284955 5.027 1.394 9.043 -0.0232 0.4179 -0.5560 + 9855TIP3 OH284956 8.030 7.070 15.732 0.5092 -0.1606 -0.2149 + 9855TIP3 H184957 8.065 6.985 15.706 0.0973 0.0218 -1.4116 + 9855TIP3 H284958 7.986 7.104 15.654 -2.1576 -0.2772 1.0891 + 9856TIP3 OH284959 2.155 0.184 11.429 -0.1848 0.4799 0.6180 + 9856TIP3 H184960 2.077 0.204 11.481 -0.3780 -0.6404 0.7898 + 9856TIP3 H284961 2.165 0.089 11.437 0.5313 0.4623 -0.3472 + 9857TIP3 OH284962 4.926 8.065 8.632 0.3604 -0.0955 0.1449 + 9857TIP3 H184963 4.891 8.143 8.590 0.2181 -0.3152 -0.1464 + 9857TIP3 H284964 5.000 8.097 8.683 -0.3145 0.3881 0.8449 + 9858TIP3 OH284965 5.696 1.109 11.187 -0.5463 -0.3366 -0.8535 + 9858TIP3 H184966 5.759 1.079 11.252 -0.7204 -1.9315 -1.3628 + 9858TIP3 H284967 5.714 1.055 11.110 -0.9005 0.9135 -1.8436 + 9859TIP3 OH284968 5.515 9.247 11.573 0.1690 0.1387 -0.8263 + 9859TIP3 H184969 5.541 9.207 11.490 -2.7145 -0.6206 -1.4743 + 9859TIP3 H284970 5.461 9.322 11.548 0.6844 0.9541 0.4063 + 9860TIP3 OH284971 2.723 0.156 10.877 -0.0957 0.8791 0.1229 + 9860TIP3 H184972 2.689 0.085 10.931 0.5463 0.7534 0.3754 + 9860TIP3 H284973 2.773 0.111 10.808 0.0017 1.0784 0.0643 + 9861TIP3 OH284974 8.914 1.762 15.877 0.2443 -0.1422 -0.0246 + 9861TIP3 H184975 9.005 1.790 15.872 -0.1157 0.8757 -1.2842 + 9861TIP3 H284976 8.894 1.730 15.789 -1.2917 1.9316 -0.4962 + 9862TIP3 OH284977 3.386 6.401 10.614 0.1522 0.1388 0.3131 + 9862TIP3 H184978 3.420 6.482 10.577 0.5837 -0.6302 -1.0519 + 9862TIP3 H284979 3.393 6.337 10.543 -0.6452 -0.9767 1.1924 + 9863TIP3 OH284980 11.475 8.168 9.154 0.6736 -0.1109 0.8336 + 9863TIP3 H184981 11.532 8.238 9.121 -0.4702 0.3620 -0.2041 + 9863TIP3 H284982 11.500 8.090 9.105 -0.4449 0.3999 -0.6103 + 9864TIP3 OH284983 4.465 1.462 12.983 -0.3568 0.1096 -0.0521 + 9864TIP3 H184984 4.419 1.383 13.010 1.3417 -0.4193 1.5671 + 9864TIP3 H284985 4.485 1.448 12.890 0.7499 -1.8693 0.4186 + 9865TIP3 OH284986 10.151 3.296 9.290 0.4054 0.1248 -0.1190 + 9865TIP3 H184987 10.193 3.357 9.230 -0.5021 -0.2893 -1.2240 + 9865TIP3 H284988 10.190 3.211 9.268 0.6049 0.0865 0.3894 + 9866TIP3 OH284989 5.736 0.155 13.790 0.6554 -0.0877 -0.5873 + 9866TIP3 H184990 5.668 0.105 13.745 1.0888 -0.9328 -0.3211 + 9866TIP3 H284991 5.817 0.128 13.748 1.0537 -0.7971 0.6113 + 9867TIP3 OH284992 1.825 7.193 9.308 0.2449 -0.0808 0.2554 + 9867TIP3 H184993 1.799 7.225 9.222 1.1875 -0.7342 -0.2822 + 9867TIP3 H284994 1.761 7.232 9.368 -2.0824 -1.7167 -1.0127 + 9868TIP3 OH284995 8.625 1.255 11.341 0.3530 0.6457 0.1063 + 9868TIP3 H184996 8.715 1.265 11.310 0.0220 1.8710 -0.4972 + 9868TIP3 H284997 8.592 1.180 11.292 0.8850 0.4905 -0.0264 + 9869TIP3 OH284998 4.118 10.657 13.283 0.2802 0.0026 0.2132 + 9869TIP3 H184999 4.106 10.676 13.376 -0.2524 0.2752 0.0949 + 9869TIP3 H285000 4.165 10.733 13.249 1.2222 -0.4751 0.4177 + 9870TIP3 OH285001 6.877 8.569 16.025 0.2526 -0.6990 -0.2153 + 9870TIP3 H185002 6.887 8.660 16.054 -2.7243 0.2607 -1.7951 + 9870TIP3 H285003 6.945 8.558 15.958 -0.3976 1.0059 -1.2280 + 9871TIP3 OH285004 9.655 7.903 9.376 0.2798 0.0653 0.3359 + 9871TIP3 H185005 9.738 7.946 9.399 -0.2314 1.0798 0.3397 + 9871TIP3 H285006 9.587 7.964 9.406 -0.5210 -1.3330 1.5565 + 9872TIP3 OH285007 2.658 2.158 10.226 0.3890 -0.1594 -0.5740 + 9872TIP3 H185008 2.644 2.245 10.264 -0.8944 -0.6316 0.0906 + 9872TIP3 H285009 2.626 2.166 10.136 2.7735 0.7615 -1.4162 + 9873TIP3 OH285010 10.880 4.595 8.598 0.2643 -0.1027 0.0436 + 9873TIP3 H185011 10.913 4.555 8.518 1.1610 -0.9509 0.8060 + 9873TIP3 H285012 10.944 4.570 8.665 -1.3241 -0.7907 1.3514 + 9874TIP3 OH285013 5.474 9.225 16.955 -0.2473 -0.3262 -0.1375 + 9874TIP3 H185014 5.565 9.207 16.934 0.4308 2.8804 -0.3586 + 9874TIP3 H285015 5.428 9.145 16.931 2.4998 -2.1562 0.2612 + 9875TIP3 OH285016 4.978 8.010 11.923 0.0237 -0.3287 0.1369 + 9875TIP3 H185017 5.056 8.029 11.870 -0.6805 -0.8175 -1.0948 + 9875TIP3 H285018 5.003 8.037 12.012 0.4941 2.5065 -0.7721 + 9876TIP3 OH285019 2.825 10.617 15.188 -0.8539 0.5566 -0.1511 + 9876TIP3 H185020 2.867 10.586 15.269 0.2181 -2.8447 -1.8249 + 9876TIP3 H285021 2.746 10.564 15.181 -1.1417 1.1019 -1.1583 + 9877TIP3 OH285022 11.606 6.614 10.916 0.1590 -0.4771 0.1754 + 9877TIP3 H185023 11.640 6.569 10.839 1.5668 -0.1182 0.5541 + 9877TIP3 H285024 11.684 6.637 10.967 -0.6571 0.4674 1.0537 + 9878TIP3 OH285025 1.093 8.102 15.162 0.1715 -0.2105 -0.4716 + 9878TIP3 H185026 1.069 8.123 15.072 1.2577 -0.9301 -0.9457 + 9878TIP3 H285027 1.011 8.076 15.203 -0.4952 0.9886 -0.9916 + 9879TIP3 OH285028 5.626 9.870 14.063 0.0890 -0.3599 -0.0242 + 9879TIP3 H185029 5.617 9.792 14.119 1.7734 -1.4054 -1.1124 + 9879TIP3 H285030 5.693 9.923 14.107 0.2456 -0.4063 -0.2039 + 9880TIP3 OH285031 11.069 8.928 10.619 0.1876 0.1786 -0.0625 + 9880TIP3 H185032 11.035 8.839 10.607 -0.6930 0.3452 1.0307 + 9880TIP3 H285033 11.149 8.917 10.670 0.0667 0.0100 0.0918 + 9881TIP3 OH285034 9.537 4.645 8.992 0.1648 0.5832 -0.0564 + 9881TIP3 H185035 9.479 4.640 9.068 0.8525 0.3374 0.4554 + 9881TIP3 H285036 9.501 4.581 8.930 -0.5692 0.9947 -0.0688 + 9882TIP3 OH285037 3.641 4.534 13.603 -0.1238 -0.4143 -0.2150 + 9882TIP3 H185038 3.635 4.604 13.669 -1.9458 -1.8065 1.1856 + 9882TIP3 H285039 3.641 4.581 13.519 0.6754 1.3421 0.7007 + 9883TIP3 OH285040 9.468 5.209 12.806 -0.3117 -0.6773 -0.6555 + 9883TIP3 H185041 9.529 5.201 12.733 2.2134 0.9664 1.0892 + 9883TIP3 H285042 9.419 5.289 12.787 -0.2761 -0.7320 -0.9823 + 9884TIP3 OH285043 0.252 6.670 11.221 -0.4289 -0.2172 -0.5340 + 9884TIP3 H185044 0.174 6.705 11.178 -0.9074 0.9243 1.1388 + 9884TIP3 H285045 0.218 6.618 11.294 0.3697 -1.1873 -0.8251 + 9885TIP3 OH285046 11.406 0.660 14.599 0.3763 0.2993 -0.6094 + 9885TIP3 H185047 11.482 0.611 14.629 0.2975 1.3065 1.3909 + 9885TIP3 H285048 11.438 0.750 14.588 -0.0753 0.3381 -1.7011 + 9886TIP3 OH285049 1.493 7.784 10.874 -0.7836 0.1272 -0.1639 + 9886TIP3 H185050 1.483 7.768 10.780 1.5615 -2.6477 -0.0941 + 9886TIP3 H285051 1.580 7.822 10.883 -0.7956 -0.0644 0.9000 + 9887TIP3 OH285052 0.095 6.779 11.036 0.5706 -0.4129 0.4055 + 9887TIP3 H185053 0.021 6.839 11.046 -0.1735 -1.1798 -0.3249 + 9887TIP3 H285054 0.164 6.832 10.997 0.3583 0.2740 0.9469 + 9888TIP3 OH285055 3.191 5.856 13.025 -0.5378 -0.2648 0.0131 + 9888TIP3 H185056 3.109 5.899 13.001 -1.2691 -1.7742 -0.3128 + 9888TIP3 H285057 3.182 5.767 12.993 0.6621 -0.8720 1.2395 + 9889TIP3 OH285058 4.431 3.293 10.680 0.3179 1.0352 0.4471 + 9889TIP3 H185059 4.372 3.276 10.607 -0.9371 0.4118 1.5649 + 9889TIP3 H285060 4.518 3.275 10.646 -0.2729 0.4498 -0.8028 + 9890TIP3 OH285061 5.736 4.765 10.176 0.2688 -0.1304 0.5423 + 9890TIP3 H185062 5.758 4.810 10.094 0.4115 -0.4153 0.4219 + 9890TIP3 H285063 5.757 4.673 10.159 0.9694 -0.0894 1.1307 + 9891TIP3 OH285064 7.771 3.878 11.135 -0.2337 1.0008 0.0697 + 9891TIP3 H185065 7.693 3.933 11.131 0.0680 1.6564 2.0158 + 9891TIP3 H285066 7.830 3.914 11.069 -1.2714 0.9608 -0.9024 + 9892TIP3 OH285067 7.197 2.519 8.213 -0.4594 0.2965 -0.0203 + 9892TIP3 H185068 7.158 2.450 8.160 -1.5449 1.1600 -0.3825 + 9892TIP3 H285069 7.188 2.598 8.160 -0.7335 1.0137 1.0592 + 9893TIP3 OH285070 3.071 7.585 12.049 0.1683 0.1947 -0.0493 + 9893TIP3 H185071 3.158 7.552 12.027 1.2189 2.0824 0.9312 + 9893TIP3 H285072 3.088 7.658 12.109 -2.0946 0.7404 0.0270 + 9894TIP3 OH285073 9.291 2.329 15.077 -0.4243 0.7051 0.4632 + 9894TIP3 H185074 9.327 2.353 15.162 -1.2811 2.2245 0.4546 + 9894TIP3 H285075 9.298 2.409 15.025 0.2809 -0.2551 -0.9848 + 9895TIP3 OH285076 9.432 6.298 14.205 0.5934 0.0927 -0.4182 + 9895TIP3 H185077 9.392 6.381 14.178 -0.3521 0.3225 1.4914 + 9895TIP3 H285078 9.433 6.245 14.126 0.6010 1.6791 -1.5307 + 9896TIP3 OH285079 2.862 10.217 8.130 -0.3053 0.6786 -0.1906 + 9896TIP3 H185080 2.916 10.145 8.098 -0.1436 -0.2540 2.0009 + 9896TIP3 H285081 2.925 10.281 8.165 -0.5401 0.3348 0.8895 + 9897TIP3 OH285082 3.606 8.244 8.138 0.0204 -0.2499 0.0659 + 9897TIP3 H185083 3.525 8.290 8.115 -0.3797 -0.5595 0.8409 + 9897TIP3 H285084 3.642 8.294 8.211 0.8533 0.2351 -0.6485 + 9898TIP3 OH285085 8.416 0.488 15.594 0.1749 0.3113 0.5462 + 9898TIP3 H185086 8.423 0.410 15.539 2.0069 -1.0800 2.5818 + 9898TIP3 H285087 8.473 0.552 15.552 2.6947 -1.2108 1.4398 + 9899TIP3 OH285088 0.023 9.317 14.157 -0.5955 0.1505 0.0070 + 9899TIP3 H185089 0.053 9.272 14.078 -3.0359 -0.5809 -0.5925 + 9899TIP3 H285090 0.086 9.388 14.169 -0.4885 0.7049 -3.0124 + 9900TIP3 OH285091 8.917 2.449 13.120 -0.2057 -0.8007 -0.4156 + 9900TIP3 H185092 8.947 2.363 13.092 -1.4131 -1.6661 0.7870 + 9900TIP3 H285093 8.857 2.431 13.193 -0.6698 1.0453 -0.2786 + 9901TIP3 OH285094 5.888 1.733 14.954 -0.4448 -0.4917 -0.2728 + 9901TIP3 H185095 5.813 1.680 14.926 -0.7155 -1.4397 2.0339 + 9901TIP3 H285096 5.962 1.672 14.953 -0.0912 -0.0595 -0.6945 + 9902TIP3 OH285097 2.131 3.706 11.537 0.3800 -0.0235 -0.0446 + 9902TIP3 H185098 2.037 3.709 11.554 0.6020 -2.9442 2.3550 + 9902TIP3 H285099 2.166 3.785 11.580 -0.7735 0.1912 0.5303 + 9903TIP3 OH285100 3.015 8.115 11.748 -0.1487 -0.2537 -0.3945 + 9903TIP3 H185101 2.938 8.060 11.736 -0.3896 0.1102 -0.5436 + 9903TIP3 H285102 3.010 8.179 11.678 -0.1244 0.2450 0.0514 + 9904TIP3 OH285103 2.598 0.308 10.697 -0.4623 0.3016 -0.4122 + 9904TIP3 H185104 2.633 0.269 10.777 -1.6412 -0.5363 -0.2735 + 9904TIP3 H285105 2.547 0.238 10.656 0.7733 0.4601 -2.3428 + 9905TIP3 OH285106 1.984 1.781 13.301 -0.4063 -0.0479 -0.3203 + 9905TIP3 H185107 1.912 1.837 13.271 -1.0362 0.3640 1.7877 + 9905TIP3 H285108 1.946 1.694 13.306 -0.0729 -0.2690 -1.4183 + 9906TIP3 OH285109 8.848 7.346 13.847 1.0107 0.5253 -0.0233 + 9906TIP3 H185110 8.943 7.358 13.843 1.2145 -0.7393 0.5209 + 9906TIP3 H285111 8.835 7.253 13.829 -0.0888 0.5919 0.3754 + 9907TIP3 OH285112 5.395 7.428 12.166 -0.0350 0.8803 0.0850 + 9907TIP3 H185113 5.393 7.398 12.257 0.6310 0.2753 -0.0913 + 9907TIP3 H285114 5.308 7.463 12.150 -0.2232 0.7986 0.8915 + 9908TIP3 OH285115 10.544 0.369 14.421 0.4202 0.2293 -0.2273 + 9908TIP3 H185116 10.607 0.301 14.445 -0.4430 -0.1944 0.9195 + 9908TIP3 H285117 10.503 0.336 14.341 0.6135 -0.1945 -0.1546 + 9909TIP3 OH285118 10.717 6.549 9.128 0.3952 0.6224 0.1009 + 9909TIP3 H185119 10.672 6.525 9.209 -0.1107 1.9644 0.2585 + 9909TIP3 H285120 10.743 6.466 9.089 -1.5560 -0.1913 0.4003 + 9910TIP3 OH285121 4.321 11.577 15.128 -0.0040 -0.2190 -0.0987 + 9910TIP3 H185122 4.373 11.639 15.179 1.3745 -1.1956 -0.2514 + 9910TIP3 H285123 4.338 11.601 15.037 -1.4928 0.7491 -0.1565 + 9911TIP3 OH285124 10.792 6.919 11.936 0.0430 0.1053 0.5861 + 9911TIP3 H185125 10.863 6.951 11.992 0.8520 -0.8730 0.1615 + 9911TIP3 H285126 10.831 6.915 11.849 0.2331 -2.6236 0.7148 + 9912TIP3 OH285127 0.953 9.466 14.558 -0.5845 -0.7394 -0.0520 + 9912TIP3 H185128 0.892 9.503 14.494 -1.4294 0.1293 1.2320 + 9912TIP3 H285129 0.915 9.485 14.643 1.6367 0.1862 0.8350 + 9913TIP3 OH285130 3.962 11.301 13.476 0.0939 0.0408 0.0413 + 9913TIP3 H185131 3.920 11.333 13.396 1.0922 -0.2737 -0.6230 + 9913TIP3 H285132 4.053 11.287 13.451 0.4206 -0.0449 1.2470 + 9914TIP3 OH285133 6.530 10.110 16.194 0.0493 -0.1010 0.0297 + 9914TIP3 H185134 6.613 10.121 16.147 -0.7469 2.5406 -0.9350 + 9914TIP3 H285135 6.531 10.177 16.261 -1.0899 -0.3917 0.3593 + 9915TIP3 OH285136 6.558 6.195 14.684 0.0626 -0.5110 0.2341 + 9915TIP3 H185137 6.607 6.251 14.745 0.0625 0.1123 -0.3255 + 9915TIP3 H285138 6.470 6.192 14.720 0.1495 -0.4372 0.4560 + 9916TIP3 OH285139 0.405 5.374 10.769 0.1124 -0.1350 -0.0434 + 9916TIP3 H185140 0.475 5.326 10.725 -1.1200 -0.3096 -1.9777 + 9916TIP3 H285141 0.446 5.456 10.799 0.7320 0.8759 -3.2333 + 9917TIP3 OH285142 0.813 8.190 10.475 -0.5303 0.0437 -0.2448 + 9917TIP3 H185143 0.878 8.128 10.443 0.5733 -0.2310 2.2911 + 9917TIP3 H285144 0.846 8.275 10.447 0.1573 -0.2153 -0.2439 + 9918TIP3 OH285145 11.425 2.212 12.697 -0.0964 0.2670 -0.0749 + 9918TIP3 H185146 11.358 2.240 12.635 -0.5598 -0.9923 -0.1835 + 9918TIP3 H285147 11.491 2.169 12.642 -0.3329 -0.5350 0.2547 + 9919TIP3 OH285148 6.631 2.118 16.683 0.0263 1.2675 0.3173 + 9919TIP3 H185149 6.663 2.072 16.605 0.8153 0.8201 0.8934 + 9919TIP3 H285150 6.707 2.123 16.741 -0.4508 1.9431 0.9021 + 9920TIP3 OH285151 6.370 7.154 15.789 0.5817 0.0114 -0.5094 + 9920TIP3 H185152 6.382 7.203 15.870 0.4867 0.9939 -1.0742 + 9920TIP3 H285153 6.434 7.192 15.728 1.5155 -1.5337 -0.5577 + 9921TIP3 OH285154 9.243 11.702 15.555 -0.6745 -0.0750 -0.3164 + 9921TIP3 H185155 9.330 11.739 15.567 -1.3907 0.9067 3.0200 + 9921TIP3 H285156 9.234 11.638 15.626 -1.8238 -2.0535 -2.1141 + 9922TIP3 OH285157 1.516 3.790 10.209 -0.5119 -0.1600 -0.1408 + 9922TIP3 H185158 1.582 3.850 10.175 0.5796 -0.7599 0.8269 + 9922TIP3 H285159 1.566 3.711 10.232 -1.6731 -0.8663 0.0146 + 9923TIP3 OH285160 7.635 0.226 12.965 -0.2721 -0.3223 0.3715 + 9923TIP3 H185161 7.571 0.154 12.962 0.3753 -0.9353 0.9736 + 9923TIP3 H285162 7.717 0.186 12.936 -0.4163 0.7753 -1.7469 + 9924TIP3 OH285163 10.845 8.397 11.897 -0.2014 0.5195 0.3854 + 9924TIP3 H185164 10.817 8.402 11.988 0.5168 1.3693 0.5733 + 9924TIP3 H285165 10.896 8.316 11.892 -1.8753 -0.5647 0.2524 + 9925TIP3 OH285166 0.501 11.073 15.329 0.2925 0.5361 -0.5145 + 9925TIP3 H185167 0.441 11.037 15.394 1.5059 0.1792 0.4450 + 9925TIP3 H285168 0.466 11.160 15.310 1.7142 2.1546 3.2660 + 9926TIP3 OH285169 7.172 2.724 8.014 -0.1114 0.2019 0.2531 + 9926TIP3 H185170 7.130 2.758 7.935 3.0695 1.7908 -0.9389 + 9926TIP3 H285171 7.241 2.667 7.981 -1.5196 -2.8712 2.1333 + 9927TIP3 OH285172 0.171 9.259 10.308 -0.4379 0.5516 -0.4013 + 9927TIP3 H185173 0.230 9.183 10.304 1.2054 1.6967 0.9047 + 9927TIP3 H285174 0.143 9.272 10.217 -0.0639 -1.0546 -0.7907 + 9928TIP3 OH285175 7.692 3.474 13.984 0.7304 -0.7575 -0.5354 + 9928TIP3 H185176 7.740 3.554 13.966 -0.5355 0.2883 0.5056 + 9928TIP3 H285177 7.647 3.453 13.902 0.1977 0.2242 -0.4989 + 9929TIP3 OH285178 4.713 9.338 15.018 -0.1138 0.5431 -0.4840 + 9929TIP3 H185179 4.772 9.403 14.980 3.8423 -2.2649 0.2926 + 9929TIP3 H285180 4.732 9.338 15.111 -0.6719 -1.0497 -0.3297 + 9930TIP3 OH285181 2.693 0.689 9.308 -0.0574 0.4141 -0.0443 + 9930TIP3 H185182 2.774 0.726 9.342 -0.0201 -0.0813 0.3955 + 9930TIP3 H285183 2.637 0.677 9.384 -0.3276 0.1984 -0.2729 + 9931TIP3 OH285184 6.977 4.438 9.892 -0.2655 0.3094 -0.9155 + 9931TIP3 H185185 7.031 4.499 9.941 1.0842 -0.5328 -1.2959 + 9931TIP3 H285186 6.890 4.446 9.931 0.0296 1.9546 -0.5129 + 9932TIP3 OH285187 1.271 10.413 12.336 -0.2487 0.0740 -0.2865 + 9932TIP3 H185188 1.178 10.394 12.331 -0.7766 1.9141 1.1619 + 9932TIP3 H285189 1.280 10.497 12.290 1.0503 -0.9254 -1.9888 + 9933TIP3 OH285190 7.640 4.145 14.823 -0.0105 0.2489 0.1893 + 9933TIP3 H185191 7.573 4.093 14.868 -0.5396 1.2304 0.5598 + 9933TIP3 H285192 7.640 4.111 14.733 -0.3049 -0.4294 0.4411 + 9934TIP3 OH285193 9.173 7.616 8.719 -0.2819 0.2755 0.1158 + 9934TIP3 H185194 9.221 7.591 8.639 1.0665 0.2075 0.9087 + 9934TIP3 H285195 9.153 7.533 8.761 -0.9618 0.3134 -0.1309 + 9935TIP3 OH285196 1.083 10.393 13.387 -0.0505 0.2603 -0.1176 + 9935TIP3 H185197 1.165 10.350 13.366 -0.4961 0.3081 -2.1245 + 9935TIP3 H285198 1.108 10.466 13.444 1.0046 -1.0186 1.1405 + 9936TIP3 OH285199 9.271 1.927 16.522 -0.2202 0.0178 0.0230 + 9936TIP3 H185200 9.297 1.887 16.605 3.5932 0.3069 -0.8417 + 9936TIP3 H285201 9.282 1.857 16.457 -3.6666 -0.3679 -0.2984 + 9937TIP3 OH285202 2.034 7.561 12.006 -0.0256 -0.0418 -0.2232 + 9937TIP3 H185203 2.052 7.467 11.999 -0.3938 -0.1509 0.2291 + 9937TIP3 H285204 1.963 7.577 11.945 1.0634 0.2447 -1.4492 + 9938TIP3 OH285205 10.002 6.039 9.704 0.1300 -0.5253 0.3238 + 9938TIP3 H185206 10.043 6.075 9.783 -1.9338 2.8470 0.0975 + 9938TIP3 H285207 10.026 6.100 9.635 -0.2512 -1.9266 -1.0854 + 9939TIP3 OH285208 8.844 6.581 14.591 0.1809 -0.4799 0.3258 + 9939TIP3 H185209 8.762 6.550 14.552 -0.1110 1.1010 -0.4043 + 9939TIP3 H285210 8.897 6.609 14.516 1.1547 -0.9302 0.8354 + 9940TIP3 OH285211 6.221 8.101 11.221 -0.1986 -0.0075 -0.8363 + 9940TIP3 H185212 6.213 8.108 11.317 0.0384 -1.4709 -0.6902 + 9940TIP3 H285213 6.312 8.123 11.203 -0.6324 1.8551 -0.9170 + 9941TIP3 OH285214 10.879 5.489 12.545 -0.3637 0.4214 -0.0317 + 9941TIP3 H185215 10.912 5.575 12.570 0.0343 0.5575 -1.0171 + 9941TIP3 H285216 10.793 5.507 12.508 0.0286 0.4897 -0.9305 + 9942TIP3 OH285217 0.776 5.808 11.265 -0.6817 0.3215 -0.6008 + 9942TIP3 H185218 0.713 5.756 11.315 -0.4629 0.5852 -0.0441 + 9942TIP3 H285219 0.788 5.759 11.184 -0.6255 -0.4016 -0.1653 + 9943TIP3 OH285220 11.672 0.199 14.906 -0.3124 -0.4115 -0.3132 + 9943TIP3 H185221 11.610 0.163 14.970 -1.6237 1.3292 -0.5264 + 9943TIP3 H285222 11.705 0.279 14.947 -0.0930 -0.0258 -1.2139 + 9944TIP3 OH285223 10.822 0.112 12.294 0.2431 -0.7303 0.3612 + 9944TIP3 H185224 10.889 0.063 12.247 1.8241 -0.0834 1.8315 + 9944TIP3 H285225 10.867 0.190 12.327 -1.3469 -0.0414 1.0249 + 9945TIP3 OH285226 3.582 11.641 13.295 0.6663 -0.1090 0.5225 + 9945TIP3 H185227 3.549 11.591 13.370 0.6659 -1.8978 -0.6393 + 9945TIP3 H285228 3.503 11.669 13.248 0.6953 -1.4990 -0.3950 + 9946TIP3 OH285229 8.827 8.008 10.104 0.0437 0.5135 -0.1910 + 9946TIP3 H185230 8.896 7.957 10.061 0.5891 0.1305 1.0968 + 9946TIP3 H285231 8.846 8.099 10.080 1.0240 0.4147 0.1682 + 9947TIP3 OH285232 6.230 1.830 14.565 -0.5959 0.3904 -0.1443 + 9947TIP3 H185233 6.244 1.857 14.656 -0.7724 2.7859 -0.7442 + 9947TIP3 H285234 6.137 1.807 14.562 -0.4795 -0.1764 0.3755 + 9948TIP3 OH285235 9.920 6.909 8.900 -0.3107 -0.1987 -0.1025 + 9948TIP3 H185236 9.903 6.815 8.910 -1.3758 -0.0729 -0.6519 + 9948TIP3 H285237 9.973 6.931 8.977 0.5179 -1.3675 -0.2921 + 9949TIP3 OH285238 9.551 11.550 9.869 -0.0253 0.0200 0.0674 + 9949TIP3 H185239 9.511 11.464 9.854 0.5392 -0.2338 -0.0141 + 9949TIP3 H285240 9.564 11.586 9.782 1.1989 -0.4989 0.0174 + 9950TIP3 OH285241 7.059 10.699 14.434 0.1635 0.0493 -0.3660 + 9950TIP3 H185242 7.105 10.616 14.440 -1.0400 -0.5515 1.0775 + 9950TIP3 H285243 6.968 10.678 14.452 -0.0025 1.8172 1.1504 + 9951TIP3 OH285244 6.181 8.837 14.115 0.6224 0.3783 -0.3789 + 9951TIP3 H185245 6.257 8.895 14.124 1.5359 -0.7628 -0.5395 + 9951TIP3 H285246 6.218 8.753 14.088 -0.7566 -0.0602 -0.9706 + 9952TIP3 OH285247 4.688 6.975 15.843 -0.3600 0.3905 -0.4495 + 9952TIP3 H185248 4.610 6.955 15.791 -0.1737 -2.8152 0.2923 + 9952TIP3 H285249 4.761 6.938 15.793 0.0170 -1.2574 1.1965 + 9953TIP3 OH285250 2.860 3.456 11.783 0.1619 -0.2798 0.2186 + 9953TIP3 H185251 2.832 3.447 11.692 -1.5038 -0.2777 0.6895 + 9953TIP3 H285252 2.922 3.529 11.782 2.8385 -2.4279 -1.4012 + 9954TIP3 OH285253 10.063 7.368 10.217 0.4614 -0.3630 -0.3818 + 9954TIP3 H185254 10.098 7.382 10.305 0.7023 0.2295 -0.5671 + 9954TIP3 H285255 9.971 7.395 10.223 0.2651 -1.0578 -0.1236 + 9955TIP3 OH285256 7.968 0.104 8.013 -0.3124 0.0126 -0.3310 + 9955TIP3 H185257 7.977 0.196 7.988 0.7703 -0.2536 -1.0126 + 9955TIP3 H285258 7.877 0.096 8.042 -0.0013 1.6705 1.3240 + 9956TIP3 OH285259 3.930 11.010 14.769 0.4486 0.0436 0.4832 + 9956TIP3 H185260 3.893 11.094 14.743 0.6751 0.9865 2.9456 + 9956TIP3 H285261 4.022 11.015 14.745 0.1029 -0.2690 -1.0113 + 9957TIP3 OH285262 4.493 1.088 10.373 -0.8816 -0.4118 -0.4674 + 9957TIP3 H185263 4.551 1.014 10.393 0.7625 1.0483 0.3544 + 9957TIP3 H285264 4.440 1.098 10.452 -0.3153 -0.0017 -0.1377 + 9958TIP3 OH285265 5.785 2.081 10.906 -0.8014 -0.3268 -0.1219 + 9958TIP3 H185266 5.808 2.053 10.817 0.0567 0.1787 -0.0733 + 9958TIP3 H285267 5.870 2.093 10.950 -1.1637 0.9396 0.2866 + 9959TIP3 OH285268 10.038 7.651 12.056 -0.7767 -0.0431 -0.3888 + 9959TIP3 H185269 9.954 7.620 12.090 -1.4150 0.0722 -1.8007 + 9959TIP3 H285270 10.081 7.691 12.132 -2.6402 1.2650 0.0618 + 9960TIP3 OH285271 1.423 4.038 11.491 -0.0297 -0.1458 0.8638 + 9960TIP3 H185272 1.385 4.112 11.443 -2.6280 -1.8498 0.0322 + 9960TIP3 H285273 1.496 4.009 11.437 -0.0080 0.8188 0.3515 + 9961TIP3 OH285274 8.287 2.909 11.775 -0.5842 -0.7823 0.8213 + 9961TIP3 H185275 8.221 2.944 11.835 0.0737 1.1462 0.4912 + 9961TIP3 H285276 8.263 2.946 11.689 0.5731 -0.5137 0.5931 + 9962TIP3 OH285277 1.552 3.669 14.057 0.1165 -0.0543 -0.1766 + 9962TIP3 H185278 1.478 3.692 14.113 0.1202 -0.5784 0.0526 + 9962TIP3 H285279 1.621 3.731 14.083 -0.1159 0.1820 -0.1166 + 9963TIP3 OH285280 9.260 1.830 13.473 -0.2357 -0.5615 -0.2687 + 9963TIP3 H185281 9.279 1.912 13.427 0.4689 0.1096 1.1278 + 9963TIP3 H285282 9.335 1.817 13.531 -2.5115 0.5688 3.2960 + 9964TIP3 OH285283 7.209 9.704 8.748 -0.1705 -0.1116 0.4860 + 9964TIP3 H185284 7.162 9.739 8.824 -1.4622 0.7677 -0.6674 + 9964TIP3 H285285 7.297 9.743 8.754 0.0416 -0.7262 1.9472 + 9965TIP3 OH285286 8.520 11.353 2.516 -0.0283 0.5508 -0.0576 + 9965TIP3 H185287 8.502 11.441 2.482 0.5787 0.4979 -0.5243 + 9965TIP3 H285288 8.574 11.369 2.594 0.8569 0.5610 -0.6620 + 9966TIP3 OH285289 8.926 2.191 9.809 -0.1078 -0.2275 -0.1156 + 9966TIP3 H185290 8.887 2.268 9.850 -0.9127 -0.7320 0.0777 + 9966TIP3 H285291 8.886 2.187 9.722 0.2137 -0.2134 -0.2641 + 9967TIP3 OH285292 9.562 4.772 10.135 0.7051 -0.1941 -0.2751 + 9967TIP3 H185293 9.598 4.819 10.211 1.4367 -0.3151 -0.5439 + 9967TIP3 H285294 9.471 4.801 10.131 0.0977 -1.5569 1.7433 + 9968TIP3 OH285295 8.146 9.220 15.274 -0.2974 -0.1742 -0.4887 + 9968TIP3 H185296 8.105 9.295 15.232 0.6430 0.1115 -0.9131 + 9968TIP3 H285297 8.190 9.173 15.203 1.4337 0.3860 0.1626 + 9969TIP3 OH285298 3.322 9.695 9.568 -0.1411 0.2055 -0.3997 + 9969TIP3 H185299 3.397 9.660 9.616 -1.1016 -0.7893 0.4514 + 9969TIP3 H285300 3.307 9.782 9.606 0.6651 0.4732 -0.6852 + 9970TIP3 OH285301 3.418 10.129 11.929 0.0043 -0.2239 0.4512 + 9970TIP3 H185302 3.394 10.190 11.999 -0.7021 0.0526 -0.0241 + 9970TIP3 H285303 3.513 10.119 11.939 0.3400 1.8185 -0.1196 + 9971TIP3 OH285304 6.144 3.085 12.069 0.1580 -0.1232 -0.1676 + 9971TIP3 H185305 6.094 3.003 12.071 1.3989 -0.9315 -0.7238 + 9971TIP3 H285306 6.234 3.058 12.089 0.8168 0.9184 -1.5626 + 9972TIP3 OH285307 8.618 8.638 13.195 -0.0703 -0.3333 0.0250 + 9972TIP3 H185308 8.571 8.559 13.222 0.2756 -1.1205 -1.5374 + 9972TIP3 H285309 8.624 8.630 13.099 -0.0942 1.6286 -0.1842 + 9973TIP3 OH285310 2.198 2.727 12.912 -0.0633 0.0312 -0.1919 + 9973TIP3 H185311 2.284 2.697 12.942 0.4375 0.4631 -1.1483 + 9973TIP3 H285312 2.175 2.799 12.971 0.0285 -0.3623 0.3311 + 9974TIP3 OH285313 1.397 7.742 11.916 0.2530 0.0808 0.0641 + 9974TIP3 H185314 1.461 7.784 11.858 -0.3773 -1.3871 -1.7512 + 9974TIP3 H285315 1.317 7.794 11.905 0.1069 -0.2534 -0.4659 + 9975TIP3 OH285316 0.071 4.254 7.977 0.2305 -0.4655 0.7966 + 9975TIP3 H185317 0.094 4.219 7.891 -1.6531 -0.9213 0.4481 + 9975TIP3 H285318 0.123 4.202 8.038 2.5108 0.6403 -0.0681 + 9976TIP3 OH285319 8.153 8.397 12.313 0.0082 0.1493 0.4825 + 9976TIP3 H185320 8.222 8.402 12.247 0.7275 -1.1392 1.0968 + 9976TIP3 H285321 8.130 8.305 12.316 -0.8704 0.3821 1.1833 + 9977TIP3 OH285322 7.932 0.553 10.098 -0.5665 0.4412 -0.2268 + 9977TIP3 H185323 7.962 0.495 10.168 -0.2462 0.5235 -0.2953 + 9977TIP3 H285324 7.872 0.614 10.142 -0.0669 0.7403 0.0569 + 9978TIP3 OH285325 6.567 8.197 13.006 0.1274 0.7401 0.2951 + 9978TIP3 H185326 6.604 8.156 12.928 0.8263 2.5528 -0.3675 + 9978TIP3 H285327 6.480 8.225 12.979 0.3358 1.2892 0.1950 + 9979TIP3 OH285328 7.517 4.811 7.140 0.5616 0.3814 0.1799 + 9979TIP3 H185329 7.507 4.766 7.224 -0.7782 -2.4882 -1.3583 + 9979TIP3 H285330 7.452 4.882 7.142 0.9556 0.7272 1.7300 + 9980TIP3 OH285331 9.621 8.391 13.751 -0.6564 -0.1656 0.3815 + 9980TIP3 H185332 9.675 8.470 13.746 -1.4771 0.3688 -0.3062 + 9980TIP3 H285333 9.646 8.350 13.834 2.1002 -0.9218 -0.7283 + 9981TIP3 OH285334 1.729 9.627 14.057 -0.4764 0.3471 -0.1147 + 9981TIP3 H185335 1.798 9.616 14.122 -0.1027 0.3426 -0.5054 + 9981TIP3 H285336 1.653 9.582 14.094 0.4332 -1.8669 -0.7820 + 9982TIP3 OH285337 4.431 8.291 12.400 -0.2509 -0.1202 0.1962 + 9982TIP3 H185338 4.358 8.351 12.384 1.3649 1.9594 0.1575 + 9982TIP3 H285339 4.509 8.341 12.375 1.3083 -1.7587 1.4834 + 9983TIP3 OH285340 3.391 7.673 15.139 -0.5858 0.3517 -0.0521 + 9983TIP3 H185341 3.326 7.612 15.173 -1.8154 1.2669 -0.6604 + 9983TIP3 H285342 3.425 7.631 15.060 -1.2745 0.3482 -0.3571 + 9984TIP3 OH285343 7.753 7.267 11.519 -0.0694 -0.1144 -0.7076 + 9984TIP3 H185344 7.675 7.212 11.528 0.8332 -1.4484 -0.7227 + 9984TIP3 H285345 7.729 7.333 11.453 -2.0955 1.2665 1.2757 + 9985TIP3 OH285346 9.733 7.396 14.670 -0.0320 0.0992 -0.2628 + 9985TIP3 H185347 9.695 7.310 14.651 -0.6947 0.2619 0.2873 + 9985TIP3 H285348 9.801 7.407 14.604 0.3261 -1.0193 -0.0984 + 9986TIP3 OH285349 8.919 8.099 9.203 -0.0404 -0.0114 0.0033 + 9986TIP3 H185350 8.948 8.018 9.244 -0.7933 0.1394 0.8588 + 9986TIP3 H285351 8.986 8.118 9.137 0.3448 -1.1130 0.0606 + 9987TIP3 OH285352 4.817 7.409 9.771 -0.4788 0.0972 0.4459 + 9987TIP3 H185353 4.866 7.447 9.844 0.0644 1.2480 -0.4846 + 9987TIP3 H285354 4.735 7.459 9.768 -0.3538 0.2840 0.0629 + 9988TIP3 OH285355 1.792 10.706 8.823 -0.3063 -0.4249 0.2846 + 9988TIP3 H185356 1.745 10.653 8.759 -0.0731 0.7988 -0.9336 + 9988TIP3 H285357 1.884 10.678 8.813 -0.3710 -0.7640 0.6211 + 9989TIP3 OH285358 6.632 0.157 9.618 -0.3172 -0.4090 0.1765 + 9989TIP3 H185359 6.591 0.192 9.538 -0.6660 0.0627 0.5494 + 9989TIP3 H285360 6.721 0.192 9.617 -0.0623 -1.0643 -0.4081 + 9990TIP3 OH285361 9.931 2.739 9.243 -0.1718 -1.0341 -0.2544 + 9990TIP3 H185362 9.956 2.830 9.230 -0.7948 -0.8781 -0.4012 + 9990TIP3 H285363 9.835 2.741 9.250 -0.1926 -1.6772 -0.2866 + 9991TIP3 OH285364 2.697 8.540 10.328 -0.0723 -0.0322 -0.5534 + 9991TIP3 H185365 2.663 8.450 10.322 -0.1107 0.0283 -1.4649 + 9991TIP3 H285366 2.672 8.570 10.415 -0.9422 -0.5548 -0.6126 + 9992TIP3 OH285367 10.132 10.498 14.880 0.0709 -0.2670 0.6818 + 9992TIP3 H185368 10.222 10.500 14.913 0.1765 0.8568 0.3666 + 9992TIP3 H285369 10.125 10.576 14.826 -0.3019 -1.7211 -1.4632 + 9993TIP3 OH285370 8.733 8.905 12.145 -0.0089 -0.2045 0.0112 + 9993TIP3 H185371 8.740 8.908 12.240 0.5690 1.1127 -0.0446 + 9993TIP3 H285372 8.669 8.836 12.127 1.2905 -1.8251 1.2649 + 9994TIP3 OH285373 0.148 5.318 10.163 -0.2231 0.3413 0.3643 + 9994TIP3 H185374 0.133 5.404 10.202 1.9723 0.7618 0.4468 + 9994TIP3 H285375 0.107 5.256 10.224 -0.8195 1.2529 0.9142 + 9995TIP3 OH285376 2.718 10.322 12.724 -0.0429 -0.3381 0.6720 + 9995TIP3 H185377 2.738 10.300 12.633 -0.9662 -0.4356 0.4809 + 9995TIP3 H285378 2.653 10.392 12.719 1.1506 0.8627 1.2753 + 9996TIP3 OH285379 0.022 10.514 9.980 -0.0715 0.0651 -0.3795 + 9996TIP3 H185380 -0.048 10.450 9.978 0.0023 -0.0053 -1.8414 + 9996TIP3 H285381 0.069 10.496 10.062 -1.1125 -0.5580 0.1054 + 9997TIP3 OH285382 0.212 5.732 12.685 -0.4273 -0.1587 -0.1889 + 9997TIP3 H185383 0.304 5.709 12.698 -0.2665 -1.3438 -2.8267 + 9997TIP3 H285384 0.167 5.648 12.676 -1.7525 0.4124 0.7268 + 9998TIP3 OH285385 7.925 4.656 11.437 -0.1668 0.4064 -0.0581 + 9998TIP3 H185386 7.947 4.568 11.465 -0.4943 0.0267 -0.9494 + 9998TIP3 H285387 7.928 4.709 11.517 -1.8954 -0.7701 0.8496 + 9999TIP3 OH285388 3.543 5.865 11.989 0.3847 -0.8243 -0.4754 + 9999TIP3 H185389 3.507 5.953 11.993 1.7181 -0.3226 1.1712 + 9999TIP3 H285390 3.471 5.808 12.017 -0.0173 -0.1147 -0.0552 +10000TIP3 OH285391 3.818 2.359 10.887 -0.1091 0.1398 0.2135 +10000TIP3 H185392 3.735 2.342 10.843 -0.8044 0.9000 1.1703 +10000TIP3 H285393 3.885 2.335 10.823 -1.0517 -1.2112 -0.2983 +10001TIP3 OH285394 6.768 0.186 11.144 -0.2115 -0.1480 -0.7661 +10001TIP3 H185395 6.785 0.237 11.224 0.0658 -0.6900 -0.4723 +10001TIP3 H285396 6.855 0.164 11.111 -0.2451 -2.6491 0.5613 +10002TIP3 OH285397 11.568 3.629 12.110 -0.0156 0.6285 -0.1045 +10002TIP3 H185398 11.621 3.659 12.184 1.5714 3.6871 -2.2689 +10002TIP3 H285399 11.631 3.585 12.052 -1.1180 -1.2026 0.0088 +10003TIP3 OH285400 3.313 10.487 16.049 0.2988 0.5126 -0.3936 +10003TIP3 H185401 3.271 10.410 16.011 -2.8450 1.9464 -0.1662 +10003TIP3 H285402 3.393 10.454 16.089 -0.8252 -2.5821 -0.4347 +10004TIP3 OH285403 9.800 3.782 13.245 -0.2747 0.1056 -0.2545 +10004TIP3 H185404 9.850 3.843 13.298 -0.9793 0.2629 0.2369 +10004TIP3 H285405 9.839 3.789 13.157 -0.2543 1.1518 -0.1729 +10005TIP3 OH285406 5.921 10.658 9.269 -0.3319 0.5034 0.5646 +10005TIP3 H185407 5.997 10.604 9.247 -0.4862 -1.0697 3.4160 +10005TIP3 H285408 5.956 10.747 9.273 0.6272 0.2506 -1.1751 +10006TIP3 OH285409 4.555 4.547 14.898 0.0710 0.0312 -0.0458 +10006TIP3 H185410 4.598 4.559 14.982 2.5371 -1.7698 -0.9428 +10006TIP3 H285411 4.467 4.517 14.921 0.2678 0.7432 1.8486 +10007TIP3 OH285412 6.495 0.176 8.913 0.7707 -0.5305 -0.2930 +10007TIP3 H185413 6.555 0.246 8.888 0.1489 0.5488 1.0733 +10007TIP3 H285414 6.409 0.208 8.884 0.5649 -1.0484 -0.2617 +10008TIP3 OH285415 0.823 8.535 13.606 0.1549 0.5528 0.7834 +10008TIP3 H185416 0.916 8.544 13.586 0.5625 -2.7806 0.7306 +10008TIP3 H285417 0.783 8.504 13.525 -0.8992 1.1327 1.0486 +10009TIP3 OH285418 7.015 4.142 10.182 -0.0527 0.1589 0.1563 +10009TIP3 H185419 7.048 4.231 10.174 -1.6344 0.7793 0.1550 +10009TIP3 H285420 7.086 4.087 10.150 1.0616 1.3957 0.4284 +10010TIP3 OH285421 5.318 8.262 13.616 0.9540 -0.1670 -0.1354 +10010TIP3 H185422 5.265 8.208 13.675 0.9410 -1.6734 -1.4671 +10010TIP3 H285423 5.255 8.325 13.579 0.8534 0.4176 0.9740 +10011TIP3 OH285424 10.174 4.817 9.596 0.2298 -0.0852 0.0746 +10011TIP3 H185425 10.235 4.788 9.528 -0.6871 -2.9093 0.3393 +10011TIP3 H285426 10.165 4.742 9.654 -1.0570 1.3570 1.8728 +10012TIP3 OH285427 4.535 3.531 11.342 0.3848 0.4896 -0.2721 +10012TIP3 H185428 4.468 3.468 11.315 0.4317 1.7302 -3.7525 +10012TIP3 H285429 4.491 3.616 11.341 1.3821 1.0302 -0.0151 +10013TIP3 OH285430 11.589 8.529 12.102 -0.4622 0.1447 0.0336 +10013TIP3 H185431 11.576 8.512 12.195 -1.6637 -0.2567 -0.1911 +10013TIP3 H285432 11.501 8.545 12.069 -0.0483 0.2204 -1.0509 +10014TIP3 OH285433 10.077 6.490 12.054 0.0371 -0.2567 0.2394 +10014TIP3 H185434 10.021 6.440 11.996 0.2211 1.3873 -1.4521 +10014TIP3 H285435 10.021 6.513 12.128 -0.0755 -2.7454 1.0317 +10015TIP3 OH285436 7.112 9.158 11.687 -0.1255 0.1932 0.6216 +10015TIP3 H185437 7.046 9.098 11.721 0.0755 -0.0188 0.6422 +10015TIP3 H285438 7.094 9.163 11.593 0.2516 -0.4013 0.5148 +10016TIP3 OH285439 2.586 4.496 13.305 0.0033 1.2356 0.3935 +10016TIP3 H185440 2.553 4.412 13.272 1.0994 0.4583 1.2164 +10016TIP3 H285441 2.508 4.539 13.340 -0.5211 0.3989 0.2966 +10017TIP3 OH285442 0.719 8.567 11.330 0.5627 -0.1837 0.3934 +10017TIP3 H185443 0.658 8.498 11.304 -0.4880 0.6339 0.5922 +10017TIP3 H285444 0.680 8.604 11.410 1.5069 0.1267 0.7226 +10018TIP3 OH285445 7.157 6.832 13.886 0.5234 0.3482 0.4300 +10018TIP3 H185446 7.205 6.778 13.823 -0.8148 1.4989 -1.7049 +10018TIP3 H285447 7.215 6.907 13.901 0.4901 0.5071 -0.1762 +10019TIP3 OH285448 10.498 7.071 12.867 -0.3601 0.0050 -0.3861 +10019TIP3 H185449 10.543 7.154 12.882 -0.5763 0.5152 -2.2911 +10019TIP3 H285450 10.426 7.072 12.929 0.7084 0.3689 0.9013 +10020TIP3 OH285451 10.508 1.323 0.074 0.3632 0.0855 0.0041 +10020TIP3 H185452 10.507 1.411 0.109 1.0776 -0.7877 2.3934 +10020TIP3 H285453 10.601 1.301 0.066 0.1980 -0.4353 -0.6447 +10021TIP3 OH285454 1.150 11.079 15.170 0.0444 -0.5228 0.0548 +10021TIP3 H185455 1.134 11.174 15.172 1.8043 -0.1945 2.1035 +10021TIP3 H285456 1.088 11.043 15.233 0.7763 -0.4356 0.8476 +10022TIP3 OH285457 1.158 11.570 10.329 -0.1311 -0.2186 -0.2501 +10022TIP3 H185458 1.131 11.662 10.327 1.3566 0.2352 -0.9741 +10022TIP3 H285459 1.076 11.521 10.329 -0.9703 1.0925 -1.7760 +10023TIP3 OH285460 0.654 10.718 14.768 -0.2755 0.0047 0.1717 +10023TIP3 H185461 0.633 10.702 14.676 0.0691 -1.7967 0.3779 +10023TIP3 H285462 0.581 10.680 14.816 -0.0431 0.1805 0.6643 +10024TIP3 OH285463 1.597 5.971 12.548 -0.0961 -1.0702 0.2435 +10024TIP3 H185464 1.603 6.054 12.502 0.5170 -0.7855 0.8286 +10024TIP3 H285465 1.678 5.925 12.525 1.0084 -0.2525 2.3030 +10025TIP3 OH285466 9.450 11.569 12.640 -0.1425 -0.1334 -0.0285 +10025TIP3 H185467 9.356 11.564 12.657 -0.5691 -2.2974 -2.4526 +10025TIP3 H285468 9.476 11.478 12.624 1.8415 0.6786 -1.8554 +10026TIP3 OH285469 10.292 5.786 11.081 -0.9723 -0.7687 -0.1920 +10026TIP3 H185470 10.260 5.876 11.088 2.1173 0.4937 -0.6576 +10026TIP3 H285471 10.253 5.740 11.156 0.3461 2.0237 2.4264 +10027TIP3 OH285472 2.200 0.346 12.233 0.0444 -0.3617 0.3221 +10027TIP3 H185473 2.224 0.403 12.307 2.3710 0.7398 -1.1756 +10027TIP3 H285474 2.104 0.346 12.233 -0.0287 0.0643 2.9505 +10028TIP3 OH285475 7.256 2.089 11.059 -0.0264 -0.0081 0.4396 +10028TIP3 H185476 7.253 2.161 10.996 -1.8074 0.3668 0.8856 +10028TIP3 H285477 7.183 2.033 11.033 0.4966 -0.9363 0.9435 +10029TIP3 OH285478 10.956 7.146 14.589 0.8346 0.8233 -0.3862 +10029TIP3 H185479 10.892 7.196 14.641 -0.5502 -0.1260 -1.1323 +10029TIP3 H285480 10.964 7.196 14.508 -0.1050 0.1749 -0.8930 +10030TIP3 OH285481 7.094 2.924 14.206 0.3905 -0.6933 -0.2821 +10030TIP3 H185482 7.157 2.920 14.134 1.3187 0.4052 0.4422 +10030TIP3 H285483 7.021 2.869 14.177 1.6735 -2.0291 -1.1327 +10031TIP3 OH285484 9.791 3.076 8.931 -0.0158 0.4293 0.3304 +10031TIP3 H185485 9.700 3.054 8.913 0.6292 -0.1657 -2.6718 +10031TIP3 H285486 9.811 3.146 8.869 1.5522 0.6122 1.0006 +10032TIP3 OH285487 5.869 6.586 8.577 -0.4657 0.1671 0.0272 +10032TIP3 H185488 5.883 6.556 8.667 -1.4201 0.9424 0.4422 +10032TIP3 H285489 5.778 6.564 8.558 -0.0418 -0.7520 -1.0659 +10033TIP3 OH285490 3.646 11.541 7.769 0.9885 -0.2014 -0.1174 +10033TIP3 H185491 3.631 11.612 7.707 2.8944 0.4440 0.1114 +10033TIP3 H285492 3.685 11.471 7.716 3.0516 0.5181 0.3588 +10034TIP3 OH285493 4.343 9.725 14.565 0.3865 0.0593 0.2325 +10034TIP3 H185494 4.331 9.775 14.484 -0.3549 1.0628 0.9312 +10034TIP3 H285495 4.297 9.642 14.548 -1.4397 1.0013 0.2555 +10035TIP3 OH285496 9.188 9.634 9.798 0.1625 -0.1717 -0.1301 +10035TIP3 H185497 9.118 9.595 9.851 -0.9963 0.3814 -1.2040 +10035TIP3 H285498 9.269 9.609 9.843 -0.6860 -1.3549 0.7991 +10036TIP3 OH285499 5.337 7.561 9.926 -0.9017 -0.9243 -0.0802 +10036TIP3 H185500 5.316 7.571 10.019 -0.5107 -1.5463 0.0804 +10036TIP3 H285501 5.297 7.477 9.901 -0.5489 -1.0233 -0.3339 +10037TIP3 OH285502 7.868 4.008 11.904 0.2579 0.1041 0.1550 +10037TIP3 H185503 7.803 4.078 11.906 0.8203 0.6594 -0.3682 +10037TIP3 H285504 7.857 3.962 11.987 1.1439 2.0022 1.4014 +10038TIP3 OH285505 4.876 11.059 16.727 -0.0801 -0.4631 0.3079 +10038TIP3 H185506 4.806 11.062 16.661 -2.6399 1.3573 2.8117 +10038TIP3 H285507 4.931 11.135 16.706 0.8478 -1.4985 -1.2628 +10039TIP3 OH285508 3.749 7.076 9.280 0.4308 0.2772 0.2625 +10039TIP3 H185509 3.791 7.088 9.195 -1.0545 -0.1869 -0.5842 +10039TIP3 H285510 3.814 7.032 9.334 1.1676 -0.0134 -0.8468 +10040TIP3 OH285511 2.562 9.655 13.300 -0.1105 0.2152 -0.2278 +10040TIP3 H185512 2.487 9.625 13.247 0.1778 -1.7036 0.3919 +10040TIP3 H285513 2.609 9.716 13.242 -0.0144 -1.5157 -2.0828 +10041TIP3 OH285514 9.238 5.887 13.999 -0.1597 -0.3797 -0.6099 +10041TIP3 H185515 9.271 5.799 13.980 -0.6020 -0.3918 -1.3785 +10041TIP3 H285516 9.145 5.874 14.020 -0.4267 -0.0183 -1.5301 +10042TIP3 OH285517 4.049 9.452 14.224 -0.0356 -0.1920 0.1086 +10042TIP3 H185518 4.062 9.362 14.196 0.6479 -1.0180 2.8341 +10042TIP3 H285519 4.108 9.503 14.169 0.8195 -1.6198 -0.3499 +10043TIP3 OH285520 3.413 5.976 10.774 0.0939 -0.3993 -0.2350 +10043TIP3 H185521 3.419 5.932 10.859 3.1087 -0.3075 -0.3252 +10043TIP3 H285522 3.324 5.957 10.745 -0.7162 -1.2767 2.4637 +10044TIP3 OH285523 5.916 10.171 9.216 -0.3609 0.0123 -0.2424 +10044TIP3 H185524 6.008 10.190 9.235 -0.1185 -1.0858 -0.2587 +10044TIP3 H285525 5.881 10.255 9.186 0.6467 0.4355 -0.3063 +10045TIP3 OH285526 11.359 1.278 13.661 0.0828 0.0086 -0.0083 +10045TIP3 H185527 11.324 1.346 13.719 -0.3312 0.4375 -0.7463 +10045TIP3 H285528 11.300 1.204 13.672 0.0585 0.0563 0.1848 +10046TIP3 OH285529 7.678 1.494 16.208 0.0602 0.0889 0.4460 +10046TIP3 H185530 7.647 1.404 16.191 -1.8687 0.6017 1.0349 +10046TIP3 H285531 7.689 1.532 16.121 -2.1030 0.2005 0.1570 +10047TIP3 OH285532 9.129 11.304 11.930 -0.1134 -0.3888 0.0040 +10047TIP3 H185533 9.132 11.361 12.007 1.2377 -0.6879 0.1996 +10047TIP3 H285534 9.191 11.343 11.868 -0.6630 -0.5419 -0.6600 +10048TIP3 OH285535 9.820 8.653 13.190 0.7771 0.1699 -0.0071 +10048TIP3 H185536 9.910 8.641 13.219 0.5963 0.6597 0.7627 +10048TIP3 H285537 9.803 8.576 13.135 1.9187 0.4685 -0.8414 +10049TIP3 OH285538 1.220 6.359 11.503 -0.1064 -0.7471 -0.1766 +10049TIP3 H185539 1.270 6.340 11.423 1.1650 -0.0153 0.4222 +10049TIP3 H285540 1.165 6.433 11.479 2.3314 1.3901 0.3461 +10050TIP3 OH285541 11.436 3.614 9.587 -0.1737 -0.1431 -0.4867 +10050TIP3 H185542 11.528 3.599 9.608 -0.2632 0.5065 0.4262 +10050TIP3 H285543 11.431 3.705 9.560 -0.4361 -0.3742 -1.2401 +10051TIP3 OH285544 8.717 2.330 12.537 0.2152 0.3408 -0.7118 +10051TIP3 H185545 8.758 2.414 12.558 0.6639 0.7576 -2.9978 +10051TIP3 H285546 8.759 2.302 12.456 0.0396 -2.0980 -0.0542 +10052TIP3 OH285547 3.931 7.509 12.327 0.4195 0.4559 0.0348 +10052TIP3 H185548 3.975 7.458 12.395 1.3087 -0.6364 -1.3123 +10052TIP3 H285549 3.949 7.600 12.350 -0.8265 0.2053 2.2404 +10053TIP3 OH285550 1.472 4.962 10.088 -0.0922 -0.2658 0.7426 +10053TIP3 H185551 1.559 4.983 10.122 0.9196 0.7801 -2.1675 +10053TIP3 H285552 1.422 5.043 10.098 1.2206 1.2140 -2.8387 +10054TIP3 OH285553 0.690 3.353 14.995 -0.3631 0.3467 0.0301 +10054TIP3 H185554 0.605 3.364 14.954 -1.1228 -1.4666 1.0106 +10054TIP3 H285555 0.675 3.369 15.088 -0.3524 -2.7804 0.6706 +10055TIP3 OH285556 4.007 8.198 10.987 -0.2199 -0.4479 0.0997 +10055TIP3 H185557 3.914 8.194 11.009 0.0188 1.3416 1.7159 +10055TIP3 H285558 4.035 8.285 11.017 2.3591 -1.5781 1.2574 +10056TIP3 OH285559 9.275 1.910 9.436 0.0959 -0.1471 0.0896 +10056TIP3 H185560 9.264 1.973 9.508 1.5809 2.1006 -1.4988 +10056TIP3 H285561 9.358 1.866 9.455 1.3091 1.5791 -0.9498 +10057TIP3 OH285562 2.250 4.604 9.498 0.5797 -0.1515 0.6290 +10057TIP3 H185563 2.280 4.534 9.440 0.1282 -0.0846 0.3112 +10057TIP3 H285564 2.326 4.662 9.506 1.2185 -1.0852 1.5427 +10058TIP3 OH285565 1.566 4.057 14.571 0.2973 0.4043 -0.1871 +10058TIP3 H185566 1.491 4.055 14.632 0.3576 1.5263 -0.0559 +10058TIP3 H285567 1.536 4.009 14.495 -1.3110 2.4430 -0.9392 +10059TIP3 OH285568 2.982 2.681 7.731 -0.6605 -0.1099 0.4013 +10059TIP3 H185569 3.077 2.681 7.744 -0.7610 1.4556 1.3232 +10059TIP3 H285570 2.958 2.589 7.738 1.1109 -0.9839 -2.7402 +10060TIP3 OH285571 2.635 3.559 10.610 -0.5273 0.7239 0.2381 +10060TIP3 H185572 2.593 3.592 10.531 -0.9363 2.2841 1.0629 +10060TIP3 H285573 2.729 3.562 10.591 -0.6260 1.0523 -0.2053 +10061TIP3 OH285574 10.158 8.719 10.254 -0.0416 0.4668 -0.3179 +10061TIP3 H185575 10.107 8.775 10.314 -0.9664 -0.8479 0.1662 +10061TIP3 H285576 10.095 8.695 10.186 -0.0965 -1.1535 0.2719 +10062TIP3 OH285577 10.740 9.647 14.846 0.3696 -0.0194 -0.0993 +10062TIP3 H185578 10.787 9.565 14.831 -0.4651 -0.4412 -0.4971 +10062TIP3 H285579 10.680 9.654 14.771 -1.1853 -0.2218 1.0789 +10063TIP3 OH285580 7.775 9.845 9.237 -0.3125 -0.6496 0.2205 +10063TIP3 H185581 7.734 9.928 9.260 1.7326 0.1193 1.3272 +10063TIP3 H285582 7.767 9.841 9.142 -1.4062 0.2607 0.2427 +10064TIP3 OH285583 9.509 0.084 15.584 -0.3681 -0.0903 0.2521 +10064TIP3 H185584 9.570 0.112 15.516 -0.0523 0.1313 0.6184 +10064TIP3 H285585 9.539 -0.004 15.609 -0.0881 0.0858 0.5505 +10065TIP3 OH285586 4.602 7.400 12.989 0.3795 0.1098 -0.0915 +10065TIP3 H185587 4.665 7.353 13.044 -1.2065 -1.9006 0.1570 +10065TIP3 H285588 4.587 7.482 13.035 0.4658 -0.7392 1.5465 +10066TIP3 OH285589 10.763 8.583 13.943 -0.2564 0.4805 0.0173 +10066TIP3 H185590 10.810 8.499 13.949 -0.7058 0.1870 -0.4842 +10066TIP3 H285591 10.828 8.648 13.968 0.7429 0.1645 -1.5665 +10067TIP3 OH285592 10.664 6.840 9.156 0.6136 -0.5998 0.1633 +10067TIP3 H185593 10.697 6.752 9.137 1.1937 -0.0203 -1.7633 +10067TIP3 H285594 10.571 6.827 9.175 0.9916 -1.7693 1.3298 +10068TIP3 OH285595 11.625 1.587 13.339 -0.2809 -0.4121 -1.1675 +10068TIP3 H185596 11.595 1.612 13.427 0.2867 1.7006 -1.5339 +10068TIP3 H285597 11.715 1.557 13.353 0.5153 1.8195 -1.2528 +10069TIP3 OH285598 0.065 6.779 10.565 0.1352 0.6008 0.0294 +10069TIP3 H185599 0.080 6.857 10.620 -1.1665 -0.8646 2.6658 +10069TIP3 H285600 -0.008 6.803 10.508 1.7987 2.3155 -1.5184 +10070TIP3 OH285601 4.505 3.028 13.028 -0.0487 0.5186 -0.0615 +10070TIP3 H185602 4.598 3.036 13.051 0.1390 -2.0388 0.3209 +10070TIP3 H285603 4.459 3.064 13.104 0.6020 1.0401 0.1013 +10071TIP3 OH285604 8.992 7.626 15.690 -0.8388 0.0330 -0.1175 +10071TIP3 H185605 9.085 7.624 15.667 -0.5613 0.7261 0.8780 +10071TIP3 H285606 8.946 7.627 15.606 0.0521 -0.1975 -0.6154 +10072TIP3 OH285607 7.410 2.056 15.613 0.5107 0.0611 -0.4054 +10072TIP3 H185608 7.464 1.986 15.578 -0.4263 -0.5382 -0.6943 +10072TIP3 H285609 7.330 2.012 15.644 0.5651 0.7940 0.8684 +10073TIP3 OH285610 10.808 4.807 13.980 -0.0975 -0.2016 0.1889 +10073TIP3 H185611 10.754 4.791 13.903 -0.8650 0.9692 0.4468 +10073TIP3 H285612 10.774 4.747 14.047 -0.5144 -0.0703 0.0953 +10074TIP3 OH285613 5.735 3.138 11.599 0.6154 -0.1895 0.0226 +10074TIP3 H185614 5.704 3.192 11.526 -1.1315 -0.2033 0.7068 +10074TIP3 H285615 5.655 3.109 11.643 1.6074 -0.3971 1.7940 +10075TIP3 OH285616 10.626 6.631 8.453 0.2418 0.1221 0.5518 +10075TIP3 H185617 10.714 6.597 8.434 0.3494 0.1929 0.9234 +10075TIP3 H285618 10.622 6.636 8.549 -0.2028 0.0263 0.5396 +10076TIP3 OH285619 3.346 9.009 13.823 0.4017 0.1767 -0.5914 +10076TIP3 H185620 3.267 8.960 13.800 -0.4137 0.7106 0.9589 +10076TIP3 H285621 3.416 8.965 13.774 -0.6843 -0.9275 -1.2161 +10077TIP3 OH285622 7.233 8.417 10.209 0.2927 -0.3062 0.7449 +10077TIP3 H185623 7.188 8.334 10.196 -1.0953 0.3426 1.2218 +10077TIP3 H285624 7.321 8.402 10.175 -0.4400 -1.4403 -0.7685 +10078TIP3 OH285625 10.805 5.265 12.686 0.1325 0.0107 -0.0912 +10078TIP3 H185626 10.845 5.351 12.675 -2.2502 1.4701 1.5316 +10078TIP3 H285627 10.772 5.242 12.599 1.3541 0.4123 -0.6756 +10079TIP3 OH285628 9.205 6.692 10.066 0.1796 -0.1614 -0.0918 +10079TIP3 H185629 9.210 6.732 10.153 -0.2987 1.6209 -0.8475 +10079TIP3 H285630 9.112 6.679 10.051 0.3352 -1.8890 0.2441 +10080TIP3 OH285631 0.045 2.774 12.631 -0.1481 -0.0645 0.3446 +10080TIP3 H185632 0.022 2.717 12.704 0.6629 -1.6932 -0.6023 +10080TIP3 H285633 -0.029 2.766 12.570 -0.5013 0.7254 0.6669 +10081TIP3 OH285634 8.580 10.380 15.165 0.6108 -0.0319 -0.2633 +10081TIP3 H185635 8.555 10.424 15.084 -1.1885 0.7452 0.6562 +10081TIP3 H285636 8.553 10.289 15.151 1.9583 -0.3145 -1.1869 +10082TIP3 OH285637 7.396 2.489 9.038 -0.5916 0.1715 -0.3829 +10082TIP3 H185638 7.382 2.441 8.957 0.6289 -0.3520 -0.3050 +10082TIP3 H285639 7.316 2.540 9.050 -1.1264 -0.3821 -1.4691 +10083TIP3 OH285640 7.583 2.319 13.968 -0.0838 0.0910 -0.4404 +10083TIP3 H185641 7.508 2.275 14.009 -1.6892 2.8802 -0.1763 +10083TIP3 H285642 7.643 2.247 13.946 -2.7569 -2.2932 -0.5976 +10084TIP3 OH285643 1.644 3.971 12.233 -0.1633 0.6515 0.1232 +10084TIP3 H185644 1.652 3.923 12.150 -1.3944 1.2763 -0.3837 +10084TIP3 H285645 1.628 3.904 12.299 0.6880 0.1586 -0.1574 +10085TIP3 OH285646 1.093 1.686 9.374 -0.4013 0.1765 -0.4836 +10085TIP3 H185647 1.189 1.689 9.366 -0.3629 0.6097 0.0397 +10085TIP3 H285648 1.062 1.758 9.319 -0.4138 0.1431 -0.5199 +10086TIP3 OH285649 5.415 7.450 14.651 0.0398 -0.0125 0.5340 +10086TIP3 H185650 5.466 7.371 14.634 -1.1102 -1.0284 1.6382 +10086TIP3 H285651 5.341 7.421 14.704 -0.3138 1.8473 1.1486 +10087TIP3 OH285652 9.342 0.189 13.153 -0.1736 -0.0899 0.1889 +10087TIP3 H185653 9.347 0.283 13.166 0.9338 -0.3444 1.8317 +10087TIP3 H285654 9.376 0.175 13.065 -0.6949 1.0562 -0.2139 +10088TIP3 OH285655 4.210 9.028 14.911 0.2281 0.0001 -0.3683 +10088TIP3 H185656 4.128 9.075 14.928 1.3742 1.6349 1.0457 +10088TIP3 H285657 4.227 8.980 14.993 1.5501 1.1097 0.0335 +10089TIP3 OH285658 5.345 11.406 17.857 -0.3448 0.5021 -0.0767 +10089TIP3 H185659 5.271 11.414 17.797 1.0408 -2.2862 -2.4299 +10089TIP3 H285660 5.422 11.406 17.800 1.2449 -0.1093 1.9298 +10090TIP3 OH285661 8.430 7.925 11.949 -0.4993 -0.4567 -0.0982 +10090TIP3 H185662 8.470 8.010 11.963 0.5575 -1.0818 0.7743 +10090TIP3 H285663 8.347 7.945 11.905 -0.1784 0.9936 -0.0944 +10091TIP3 OH285664 4.926 2.028 14.199 -0.1762 -0.1816 -0.0867 +10091TIP3 H185665 4.836 2.053 14.222 -0.2464 -0.9130 0.4564 +10091TIP3 H285666 4.980 2.074 14.264 -0.2329 -0.5829 0.2480 +10092TIP3 OH285667 11.706 4.856 13.729 0.0339 -0.3670 -0.6413 +10092TIP3 H185668 11.720 4.949 13.713 0.5054 -0.4858 -0.9312 +10092TIP3 H285669 11.643 4.853 13.801 0.6812 0.1714 -0.0485 +10093TIP3 OH285670 4.304 9.776 11.248 0.0202 -0.6118 0.3692 +10093TIP3 H185671 4.216 9.793 11.281 0.3614 2.2059 0.0788 +10093TIP3 H285672 4.358 9.772 11.327 -0.0656 -0.1198 0.4586 +10094TIP3 OH285673 2.279 6.631 11.778 0.0173 -0.4086 -0.1764 +10094TIP3 H185674 2.309 6.721 11.794 -1.6784 -0.0792 1.4996 +10094TIP3 H285675 2.216 6.639 11.706 1.5661 -0.6475 -1.6104 +10095TIP3 OH285676 6.817 10.193 16.161 0.3170 0.3194 -0.6972 +10095TIP3 H185677 6.865 10.144 16.227 0.4968 0.5065 -0.6867 +10095TIP3 H285678 6.831 10.285 16.185 0.7018 0.4035 -1.2148 +10096TIP3 OH285679 2.198 2.322 14.443 -0.3281 -0.0970 -0.0674 +10096TIP3 H185680 2.281 2.275 14.434 -0.6277 -0.6427 -0.0933 +10096TIP3 H285681 2.162 2.291 14.526 -0.7796 -0.3260 -0.3429 +10097TIP3 OH285682 6.144 2.966 11.754 0.5583 -0.1577 0.0487 +10097TIP3 H185683 6.218 2.997 11.701 -0.2120 -0.2595 -1.1340 +10097TIP3 H285684 6.127 3.037 11.816 0.6193 0.5658 -0.7422 +10098TIP3 OH285685 10.237 4.938 8.197 0.2070 0.6496 -0.0208 +10098TIP3 H185686 10.325 4.943 8.160 -0.1346 -2.8085 -1.8155 +10098TIP3 H285687 10.182 4.986 8.136 0.4856 0.1474 -0.6822 +10099TIP3 OH285688 3.230 8.005 9.244 -0.0787 0.4026 -0.3681 +10099TIP3 H185689 3.191 7.922 9.219 -0.2465 -0.2078 1.7553 +10099TIP3 H285690 3.155 8.062 9.263 0.0499 0.6682 -0.6391 +10100TIP3 OH285691 2.732 5.422 12.769 0.0489 0.2337 0.4022 +10100TIP3 H185692 2.707 5.439 12.859 0.8519 2.3648 0.2704 +10100TIP3 H285693 2.675 5.478 12.716 0.3818 -0.0963 -0.3271 +10101TIP3 OH285694 4.621 8.065 10.885 -0.4247 -0.4516 0.1371 +10101TIP3 H185695 4.587 8.099 10.968 -0.0278 -1.6484 0.8256 +10101TIP3 H285696 4.554 8.004 10.855 -0.4099 -0.2790 -0.2481 +10102TIP3 OH285697 6.327 11.299 9.239 0.0688 -0.0228 -0.0821 +10102TIP3 H185698 6.409 11.258 9.211 0.2131 0.0549 0.2211 +10102TIP3 H285699 6.323 11.283 9.334 0.5788 1.4366 0.2062 +10103TIP3 OH285700 10.139 1.191 8.790 -0.6838 -0.0136 -0.4049 +10103TIP3 H185701 10.083 1.260 8.755 -0.5224 0.2305 -0.1913 +10103TIP3 H285702 10.133 1.201 8.885 -0.2903 0.0063 -0.3790 +10104TIP3 OH285703 6.766 8.231 7.647 -0.1648 0.3167 -0.2554 +10104TIP3 H185704 6.806 8.291 7.585 2.1670 0.2824 1.0900 +10104TIP3 H285705 6.677 8.264 7.659 -0.8220 0.1204 -3.7507 +10105TIP3 OH285706 4.053 10.422 9.464 -0.2700 0.0546 0.0992 +10105TIP3 H185707 3.982 10.360 9.480 -1.3075 1.2970 0.5304 +10105TIP3 H285708 4.025 10.502 9.510 2.0038 0.2032 1.3620 +10106TIP3 OH285709 6.796 3.411 13.256 -0.1414 -0.4223 0.2161 +10106TIP3 H185710 6.734 3.355 13.304 -0.3152 0.1861 0.7126 +10106TIP3 H285711 6.849 3.350 13.206 -1.0491 -0.9735 -0.1045 +10107TIP3 OH285712 2.841 1.139 11.417 -0.5055 -0.3975 0.2668 +10107TIP3 H185713 2.815 1.048 11.406 -0.0624 -0.3239 -1.7628 +10107TIP3 H285714 2.922 1.147 11.368 -0.8596 1.2211 -0.1097 +10108TIP3 OH285715 3.031 9.941 12.461 -0.4955 -0.2717 0.3156 +10108TIP3 H185716 3.044 10.032 12.487 0.2814 0.0747 -1.1325 +10108TIP3 H285717 3.009 9.946 12.368 -2.4499 -1.4631 0.6622 +10109TIP3 OH285718 5.227 9.049 15.592 0.5517 0.3501 -0.0857 +10109TIP3 H185719 5.231 9.009 15.505 -0.4657 0.9720 -0.4301 +10109TIP3 H285720 5.304 9.106 15.595 -1.0826 2.8374 -1.8749 +10110TIP3 OH285721 2.529 6.730 8.324 0.1006 0.1809 0.2378 +10110TIP3 H185722 2.555 6.639 8.308 1.7264 0.8685 -1.3337 +10110TIP3 H285723 2.611 6.780 8.318 -0.8045 1.8064 0.7239 +10111TIP3 OH285724 10.816 4.889 10.743 0.3224 -0.8226 -0.7159 +10111TIP3 H185725 10.895 4.837 10.726 -0.6454 -2.3068 -0.8677 +10111TIP3 H285726 10.805 4.886 10.838 0.5567 -0.4583 -0.6778 +10112TIP3 OH285727 0.115 9.900 9.991 -0.4676 -0.6572 0.2858 +10112TIP3 H185728 0.176 9.963 10.030 0.2406 -1.5512 0.6423 +10112TIP3 H285729 0.083 9.944 9.912 1.3167 -0.5241 -0.4001 +10113TIP3 OH285730 10.435 7.473 8.474 0.1605 -0.3006 0.0474 +10113TIP3 H185731 10.427 7.557 8.520 -0.3217 -0.2169 -0.1873 +10113TIP3 H285732 10.440 7.409 8.544 0.0297 -0.1175 0.2277 +10114TIP3 OH285733 3.012 1.559 15.424 0.2628 -0.2708 -0.0956 +10114TIP3 H185734 3.000 1.603 15.508 1.0458 -0.8849 0.3499 +10114TIP3 H285735 2.983 1.624 15.359 0.7303 0.6529 0.5852 +10115TIP3 OH285736 10.985 2.799 11.949 -0.2952 0.4157 -0.0653 +10115TIP3 H185737 11.000 2.730 11.884 0.9367 0.6783 -0.0717 +10115TIP3 H285738 10.915 2.853 11.911 -1.0809 -0.6454 -0.1832 +10116TIP3 OH285739 4.440 0.517 10.442 0.2011 -0.8159 -0.0591 +10116TIP3 H185740 4.483 0.472 10.370 0.1086 -1.9322 0.5573 +10116TIP3 H285741 4.351 0.535 10.411 -0.1498 -2.1827 0.1195 +10117TIP3 OH285742 5.982 7.075 11.180 0.1060 0.1953 -0.5098 +10117TIP3 H185743 5.896 7.037 11.198 0.3641 1.0090 3.4083 +10117TIP3 H285744 6.043 7.002 11.188 -0.0638 -0.0923 -1.7163 +10118TIP3 OH285745 8.767 10.465 11.179 -0.3464 0.3081 -0.3731 +10118TIP3 H185746 8.857 10.439 11.162 -0.1740 -0.2460 1.1781 +10118TIP3 H285747 8.728 10.389 11.223 -1.8488 0.1913 -1.8074 +10119TIP3 OH285748 0.090 1.636 12.830 -0.3869 0.0793 0.2179 +10119TIP3 H185749 0.075 1.721 12.789 -2.6014 -0.8460 -1.0780 +10119TIP3 H285750 0.022 1.629 12.896 -2.4342 -1.9259 -1.9019 +10120TIP3 OH285751 1.724 10.654 9.357 0.2390 -0.2988 -0.6584 +10120TIP3 H185752 1.711 10.644 9.452 0.8510 0.9091 -0.4158 +10120TIP3 H285753 1.665 10.590 9.317 -0.4002 -0.4794 0.5272 +10121TIP3 OH285754 7.477 1.701 16.173 0.0082 -0.7651 -0.3896 +10121TIP3 H185755 7.496 1.781 16.125 0.9506 -0.3440 0.6251 +10121TIP3 H285756 7.557 1.650 16.168 -0.7507 -1.9109 -1.4636 +10122TIP3 OH285757 1.083 8.738 9.579 0.0298 -0.2845 -0.2145 +10122TIP3 H185758 1.150 8.792 9.537 -1.3607 1.8934 0.2331 +10122TIP3 H285759 1.097 8.751 9.673 -0.7373 -0.1707 -0.1135 +10123TIP3 OH285760 0.712 11.656 10.823 0.3444 -0.0324 -0.3829 +10123TIP3 H185761 0.674 11.690 10.743 0.0762 -2.6623 -1.4973 +10123TIP3 H285762 0.788 11.711 10.840 -0.1310 1.1440 -1.9044 +10124TIP3 OH285763 5.669 11.071 17.812 -0.2185 0.5958 -0.3386 +10124TIP3 H185764 5.635 11.081 17.723 0.6491 0.6400 -0.6760 +10124TIP3 H285765 5.645 11.153 17.856 -0.6850 0.5558 -0.5191 +10125TIP3 OH285766 0.928 7.705 7.868 -0.3878 -0.0961 -0.5221 +10125TIP3 H185767 0.947 7.707 7.775 -0.2164 0.2553 -0.4828 +10125TIP3 H285768 0.882 7.622 7.882 0.5366 -0.6555 -0.7291 +10126TIP3 OH285769 7.309 4.980 7.233 -0.2193 -0.1607 0.1548 +10126TIP3 H185770 7.222 4.958 7.265 0.2451 -0.5058 1.2169 +10126TIP3 H285771 7.322 5.071 7.261 0.7495 -0.8982 2.3068 +10127TIP3 OH285772 6.777 1.552 12.466 0.6210 -0.0965 -0.6798 +10127TIP3 H185773 6.786 1.643 12.440 -0.7953 0.1124 -0.5294 +10127TIP3 H285774 6.756 1.505 12.385 -1.5886 0.2097 -0.3507 +10128TIP3 OH285775 7.930 0.043 18.017 -0.3037 0.3973 0.4158 +10128TIP3 H185776 8.011 0.088 17.991 0.8959 -2.1495 -0.7010 +10128TIP3 H285777 7.878 0.039 17.936 -0.2207 -0.4429 0.3889 +10129TIP3 OH285778 8.284 2.925 13.542 -0.0946 0.1987 -0.4478 +10129TIP3 H185779 8.360 2.870 13.561 0.0905 1.0484 1.6312 +10129TIP3 H285780 8.213 2.887 13.594 -1.0162 -0.3431 -2.0554 +10130TIP3 OH285781 4.590 9.239 13.505 -0.1183 -0.0310 0.2166 +10130TIP3 H185782 4.509 9.216 13.549 -0.5352 0.1190 -0.4467 +10130TIP3 H285783 4.570 9.321 13.459 -0.9694 -1.9933 -3.3460 +10131TIP3 OH285784 3.637 8.029 9.734 0.1085 0.3843 -0.4278 +10131TIP3 H185785 3.575 8.045 9.805 1.2730 1.5285 0.3887 +10131TIP3 H285786 3.653 7.935 9.737 0.1236 0.4084 0.8374 +10132TIP3 OH285787 2.694 11.657 14.060 0.1263 0.1359 -0.0630 +10132TIP3 H185788 2.677 11.698 14.145 0.3696 1.6548 -0.7052 +10132TIP3 H285789 2.782 11.687 14.037 0.1832 -0.5157 -0.7232 +10133TIP3 OH285790 0.217 6.934 11.572 -0.4030 -0.1531 -0.1677 +10133TIP3 H185791 0.156 6.892 11.512 0.0373 2.6761 -2.8392 +10133TIP3 H285792 0.302 6.895 11.550 -0.4348 -0.0960 -0.3904 +10134TIP3 OH285793 9.564 2.201 8.104 0.4430 -0.0035 0.2149 +10134TIP3 H185794 9.471 2.224 8.100 0.3787 -0.4580 -1.5569 +10134TIP3 H285795 9.607 2.283 8.128 -0.3451 0.3551 0.4519 +10135TIP3 OH285796 7.659 4.154 15.858 0.5825 -0.0580 -0.0768 +10135TIP3 H185797 7.633 4.150 15.950 1.0416 -0.3020 0.0447 +10135TIP3 H285798 7.629 4.240 15.829 -0.2444 -0.2822 0.0889 +10136TIP3 OH285799 2.632 10.312 7.377 0.0291 0.0265 0.4687 +10136TIP3 H185800 2.668 10.228 7.348 -1.1661 -0.5275 0.5130 +10136TIP3 H285801 2.700 10.350 7.432 1.1006 -0.3238 -0.5679 +10137TIP3 OH285802 7.254 2.384 11.324 0.1773 -0.1652 0.3458 +10137TIP3 H185803 7.256 2.290 11.339 2.3294 -0.6276 -2.1750 +10137TIP3 H285804 7.320 2.420 11.384 -0.9766 -0.1307 1.6503 +10138TIP3 OH285805 2.937 11.419 9.001 -0.7112 -0.0614 -1.0003 +10138TIP3 H185806 2.907 11.331 9.023 1.7691 -0.6663 0.3534 +10138TIP3 H285807 2.863 11.459 8.956 -2.7229 -2.0580 0.3138 +10139TIP3 OH285808 5.287 11.340 8.864 0.3174 0.0928 -0.7691 +10139TIP3 H185809 5.267 11.247 8.875 0.2439 0.1417 -0.4802 +10139TIP3 H285810 5.350 11.343 8.792 1.0818 -0.2653 -0.1284 +10140TIP3 OH285811 4.425 4.519 10.712 0.5817 0.2179 0.3848 +10140TIP3 H185812 4.363 4.447 10.724 1.7152 -0.6055 1.4865 +10140TIP3 H285813 4.492 4.505 10.779 1.5971 1.4863 -0.3214 +10141TIP3 OH285814 1.578 7.986 9.903 0.4100 -0.2953 -0.1083 +10141TIP3 H185815 1.540 7.899 9.890 -1.0060 0.2531 0.1453 +10141TIP3 H285816 1.620 8.006 9.819 -1.6387 -0.1245 -1.1618 +10142TIP3 OH285817 1.528 4.591 10.471 0.2128 0.0827 -0.1693 +10142TIP3 H185818 1.612 4.560 10.439 0.7413 2.0074 -0.7721 +10142TIP3 H285819 1.473 4.596 10.393 -0.4986 -1.1930 0.2244 +10143TIP3 OH285820 6.716 8.165 11.226 0.5394 0.2979 0.5043 +10143TIP3 H185821 6.636 8.169 11.173 0.3790 -0.1935 0.6972 +10143TIP3 H285822 6.687 8.183 11.315 0.2642 -1.8778 0.9232 +10144TIP3 OH285823 3.699 8.774 9.181 -0.0697 -0.0240 -0.3799 +10144TIP3 H185824 3.659 8.845 9.130 0.6416 -0.1146 -1.0892 +10144TIP3 H285825 3.628 8.740 9.235 -0.8375 0.1397 -1.2598 +10145TIP3 OH285826 1.545 0.688 10.998 0.2233 1.0683 0.3212 +10145TIP3 H185827 1.574 0.637 11.074 -1.1842 1.3719 1.0974 +10145TIP3 H285828 1.565 0.779 11.021 -1.1655 1.2797 0.8498 +10146TIP3 OH285829 11.663 8.117 8.678 -0.4029 -0.4717 -0.3020 +10146TIP3 H185830 11.681 8.209 8.662 -1.6893 -0.1387 0.0949 +10146TIP3 H285831 11.747 8.073 8.662 0.5911 0.9223 0.8474 +10147TIP3 OH285832 7.801 1.321 13.804 -0.2815 -0.3710 -0.9781 +10147TIP3 H185833 7.842 1.357 13.883 -1.9831 0.2929 -0.3691 +10147TIP3 H285834 7.875 1.289 13.752 1.0001 0.6961 0.1112 +10148TIP3 OH285835 9.003 3.304 13.121 -0.4754 -0.3743 -0.2849 +10148TIP3 H185836 8.931 3.260 13.076 0.7285 -1.2658 -1.4013 +10148TIP3 H285837 9.040 3.237 13.178 -1.5277 0.5448 1.5759 +10149TIP3 OH285838 0.530 8.053 12.614 -0.0149 -0.1481 0.2698 +10149TIP3 H185839 0.513 7.990 12.685 2.1467 -1.4699 -0.2742 +10149TIP3 H285840 0.549 7.998 12.538 2.6032 1.1033 -0.0751 +10150TIP3 OH285841 7.845 0.994 9.327 0.3864 -0.3754 -0.4908 +10150TIP3 H185842 7.827 0.914 9.376 0.9227 -0.0140 0.3181 +10150TIP3 H285843 7.919 0.972 9.270 1.7350 0.0421 1.0508 +10151TIP3 OH285844 6.507 1.604 13.905 -0.2457 -0.3886 -0.0395 +10151TIP3 H185845 6.585 1.579 13.856 1.3170 1.2011 1.4960 +10151TIP3 H285846 6.516 1.698 13.917 -1.3443 -0.4903 1.9468 +10152TIP3 OH285847 6.586 3.402 15.414 0.2523 0.0536 0.1086 +10152TIP3 H185848 6.678 3.425 15.400 -0.1887 1.8562 -0.1097 +10152TIP3 H285849 6.538 3.457 15.352 -0.9658 -1.2439 -0.1518 +10153TIP3 OH285850 9.490 1.012 11.455 0.2715 0.3972 0.0070 +10153TIP3 H185851 9.508 0.974 11.541 -1.0336 -0.0769 0.0960 +10153TIP3 H285852 9.427 0.952 11.415 0.2739 1.0233 -0.9705 +10154TIP3 OH285853 7.055 4.174 8.592 0.3155 0.5618 0.3927 +10154TIP3 H185854 7.009 4.211 8.517 1.9055 2.0546 0.0799 +10154TIP3 H285855 7.110 4.105 8.556 1.0397 1.2435 0.1691 +10155TIP3 OH285856 4.419 10.233 13.580 0.0090 1.0463 -0.3362 +10155TIP3 H185857 4.410 10.141 13.603 0.2770 1.2780 0.7777 +10155TIP3 H285858 4.493 10.236 13.519 0.4606 0.6024 0.1806 +10156TIP3 OH285859 4.605 1.745 7.212 -0.0037 -0.2494 0.2874 +10156TIP3 H185860 4.600 1.808 7.284 0.4206 0.0870 0.0236 +10156TIP3 H285861 4.655 1.790 7.144 -2.8202 0.5962 -1.4033 +10157TIP3 OH285862 0.797 0.129 12.172 -0.6822 0.0822 -0.2182 +10157TIP3 H185863 0.859 0.117 12.101 1.0716 4.0776 0.3435 +10157TIP3 H285864 0.800 0.048 12.222 0.4053 -1.6192 -2.8797 +10158TIP3 OH285865 6.589 0.121 11.467 0.4981 -0.6103 -0.0429 +10158TIP3 H185866 6.637 0.193 11.426 0.1823 -1.1284 -1.3789 +10158TIP3 H285867 6.508 0.116 11.417 0.4507 -1.7906 0.1420 +10159TIP3 OH285868 2.676 2.373 13.820 0.7104 0.4541 0.2027 +10159TIP3 H185869 2.633 2.288 13.827 0.5283 0.6537 1.7395 +10159TIP3 H285870 2.613 2.435 13.857 1.6589 0.9755 0.9767 +10160TIP3 OH285871 7.514 3.511 10.807 -0.6856 -0.7992 -0.0387 +10160TIP3 H185872 7.510 3.424 10.846 1.3013 -1.7814 -1.8167 +10160TIP3 H285873 7.453 3.564 10.858 -0.4488 -2.7198 2.3657 +10161TIP3 OH285874 2.662 3.553 8.679 0.8823 -0.4054 -0.2551 +10161TIP3 H185875 2.583 3.512 8.714 0.1355 1.3928 0.3028 +10161TIP3 H285876 2.640 3.575 8.588 1.2828 -1.2394 -0.5559 +10162TIP3 OH285877 1.306 7.704 13.994 0.2002 0.0661 0.1045 +10162TIP3 H185878 1.376 7.642 13.975 -0.3380 -0.9162 1.2520 +10162TIP3 H285879 1.351 7.788 14.004 0.6566 0.6606 -4.6600 +10163TIP3 OH285880 4.432 8.440 15.127 -0.1664 -0.4852 0.0464 +10163TIP3 H185881 4.386 8.478 15.052 -0.9777 0.3988 0.9683 +10163TIP3 H285882 4.524 8.462 15.112 -0.4106 0.3122 -0.3204 +10164TIP3 OH285883 4.939 9.215 13.003 0.6549 0.4775 -0.3015 +10164TIP3 H185884 4.948 9.274 12.928 4.1260 -0.9988 -1.2725 +10164TIP3 H285885 5.013 9.238 13.059 -1.0849 0.6055 2.0404 +10165TIP3 OH285886 3.905 8.844 15.867 -0.3197 -0.5144 -0.2607 +10165TIP3 H185887 3.895 8.886 15.782 -0.3103 -0.7976 -0.4006 +10165TIP3 H285888 3.999 8.839 15.881 -0.3239 -0.3057 -0.1525 +10166TIP3 OH285889 4.999 0.122 9.256 -0.3675 0.6419 0.5809 +10166TIP3 H185890 5.085 0.158 9.234 0.3816 -1.4776 -0.2496 +10166TIP3 H285891 4.939 0.163 9.194 0.7528 -0.8073 -1.5841 +10167TIP3 OH285892 7.378 1.895 14.032 0.0240 -0.5038 -0.9781 +10167TIP3 H185893 7.353 1.885 13.940 -3.7830 0.2707 -0.1639 +10167TIP3 H285894 7.315 1.842 14.080 0.0015 1.4750 1.3512 +10168TIP3 OH285895 10.663 7.786 13.957 -0.1525 -0.1418 0.0278 +10168TIP3 H185896 10.688 7.875 13.981 1.1142 -0.5665 0.3688 +10168TIP3 H285897 10.732 7.758 13.896 0.6500 -1.5994 1.5350 +10169TIP3 OH285898 2.320 6.800 12.164 -0.3257 0.0791 0.3837 +10169TIP3 H185899 2.280 6.885 12.181 -0.1348 0.1692 0.3861 +10169TIP3 H285900 2.325 6.759 12.250 1.1129 0.7417 0.6492 +10170TIP3 OH285901 1.882 6.545 12.410 -0.6809 -0.3836 -0.3281 +10170TIP3 H185902 1.914 6.636 12.411 1.0751 -0.9701 0.3733 +10170TIP3 H285903 1.825 6.541 12.333 1.6915 0.5409 -2.2631 +10171TIP3 OH285904 7.569 11.079 13.727 -0.0593 -0.4081 -0.6373 +10171TIP3 H185905 7.654 11.119 13.745 -0.6483 0.0222 1.4831 +10171TIP3 H285906 7.586 11.017 13.656 2.3399 -1.3691 0.6473 +10172TIP3 OH285907 7.990 1.830 15.289 -0.2910 -0.0938 0.4942 +10172TIP3 H185908 7.961 1.914 15.324 -1.4866 -0.2168 -0.1332 +10172TIP3 H285909 7.910 1.788 15.258 0.3576 -1.2357 0.3061 +10173TIP3 OH285910 7.275 8.004 15.624 -0.3799 0.3589 -0.7865 +10173TIP3 H185911 7.348 8.061 15.646 1.0865 -1.0176 -1.8707 +10173TIP3 H285912 7.273 7.940 15.696 -1.1592 0.9544 -0.2635 +10174TIP3 OH285913 0.227 3.562 12.019 0.5306 -0.4150 0.3339 +10174TIP3 H185914 0.297 3.627 12.020 -0.6560 0.9164 1.5893 +10174TIP3 H285915 0.217 3.540 11.927 1.8071 0.2344 0.0076 +10175TIP3 OH285916 5.576 8.211 13.174 -0.1814 -0.2540 -0.2071 +10175TIP3 H185917 5.552 8.216 13.082 -0.5412 0.0336 -0.0993 +10175TIP3 H285918 5.592 8.302 13.200 0.5315 -0.3936 -0.1465 +10176TIP3 OH285919 5.032 0.172 10.616 -0.3977 0.2419 0.4221 +10176TIP3 H185920 5.009 0.103 10.554 -0.5392 0.1281 0.5993 +10176TIP3 H285921 4.953 0.184 10.668 0.2687 -0.9198 1.7712 +10177TIP3 OH285922 2.490 2.664 12.724 -0.0538 -0.3535 -0.1124 +10177TIP3 H185923 2.506 2.573 12.749 0.1972 -0.6979 -1.4408 +10177TIP3 H285924 2.471 2.659 12.630 -1.9284 0.7414 0.1626 +10178TIP3 OH285925 1.229 1.046 12.843 0.2294 0.5355 -0.2307 +10178TIP3 H185926 1.247 1.112 12.776 -0.0969 -0.1404 -1.0013 +10178TIP3 H285927 1.142 1.013 12.821 1.1637 -1.5731 -1.1036 +10179TIP3 OH285928 2.047 3.918 9.925 -0.2693 -0.6917 -0.2456 +10179TIP3 H185929 1.998 3.842 9.957 0.6292 -1.3178 -0.2944 +10179TIP3 H285930 2.138 3.888 9.923 0.9316 1.7789 4.1602 +10180TIP3 OH285931 0.111 7.635 11.363 0.4360 -0.0482 0.0186 +10180TIP3 H185932 0.152 7.595 11.439 -0.9798 -1.5126 0.0627 +10180TIP3 H285933 0.114 7.568 11.295 -1.0616 0.1173 -0.2435 +10181TIP3 OH285934 6.922 1.495 10.250 -0.1669 0.2408 0.2977 +10181TIP3 H185935 6.992 1.435 10.225 -0.7367 0.3247 -1.6438 +10181TIP3 H285936 6.931 1.504 10.345 0.4777 -2.2014 0.5240 +10182TIP3 OH285937 7.452 10.070 14.906 0.0843 -0.4715 0.1045 +10182TIP3 H185938 7.436 10.096 14.997 0.9273 0.5490 -0.0157 +10182TIP3 H285939 7.375 10.101 14.858 1.0554 1.9304 -0.0289 +10183TIP3 OH285940 4.118 5.833 14.612 0.5380 -0.1947 -0.2404 +10183TIP3 H185941 4.172 5.871 14.543 0.2263 0.6014 -0.0665 +10183TIP3 H285942 4.032 5.820 14.572 0.5505 -0.4002 -0.2021 +10184TIP3 OH285943 5.992 2.821 12.052 0.7680 0.1919 -0.3008 +10184TIP3 H185944 5.920 2.765 12.082 1.7067 -0.6070 0.5328 +10184TIP3 H285945 5.951 2.881 11.990 -0.2499 -1.4937 -1.3330 +10185TIP3 OH285946 11.617 9.396 9.034 -0.2688 -0.8340 -0.2095 +10185TIP3 H185947 11.601 9.398 8.940 3.1332 1.5164 -0.9393 +10185TIP3 H285948 11.675 9.321 9.046 -1.6004 -1.8244 0.2903 +10186TIP3 OH285949 3.473 6.881 15.481 0.4690 -0.2439 0.2362 +10186TIP3 H185950 3.523 6.959 15.506 -0.3781 -0.0744 1.4996 +10186TIP3 H285951 3.382 6.904 15.499 0.1339 -1.2484 -0.1091 +10187TIP3 OH285952 11.566 1.666 12.257 -0.1374 -0.0149 -0.0329 +10187TIP3 H185953 11.620 1.589 12.276 -1.7036 -0.8662 1.2566 +10187TIP3 H285954 11.514 1.679 12.336 -1.9610 0.6063 -1.2682 +10188TIP3 OH285955 9.273 9.783 13.061 0.6167 -0.5826 0.3258 +10188TIP3 H185956 9.257 9.793 13.155 -1.2090 -2.7481 0.3428 +10188TIP3 H285957 9.187 9.762 13.024 1.6084 -1.6595 -1.5321 +10189TIP3 OH285958 3.306 2.350 10.021 -0.3443 -0.8352 -0.3636 +10189TIP3 H185959 3.376 2.406 10.053 -0.7044 -0.0091 -1.0034 +10189TIP3 H285960 3.328 2.333 9.930 0.1078 -2.3031 -0.0133 +10190TIP3 OH285961 7.897 5.750 13.089 0.0940 0.5652 0.1770 +10190TIP3 H185962 7.820 5.720 13.138 -0.0007 -1.1138 -0.9147 +10190TIP3 H285963 7.861 5.781 13.005 0.4807 1.1579 0.2258 +10191TIP3 OH285964 10.782 1.334 12.253 0.5653 -0.2795 0.7515 +10191TIP3 H185965 10.746 1.270 12.192 1.3739 -1.3896 1.4062 +10191TIP3 H285966 10.825 1.399 12.198 2.0445 -1.7274 0.1535 +10192TIP3 OH285967 7.582 11.586 10.881 0.3496 0.4859 -0.6179 +10192TIP3 H185968 7.632 11.532 10.821 -0.6822 0.3465 -1.3684 +10192TIP3 H285969 7.503 11.535 10.900 -0.3135 1.4121 -0.8009 +10193TIP3 OH285970 7.549 3.205 15.089 0.1388 -0.2507 -0.3978 +10193TIP3 H185971 7.586 3.291 15.109 0.8302 -0.6871 0.2850 +10193TIP3 H285972 7.455 3.214 15.103 0.2697 0.2600 0.1484 +10194TIP3 OH285973 9.926 4.004 9.567 -0.2161 0.1193 0.5973 +10194TIP3 H185974 10.015 3.978 9.540 -0.0845 0.5655 0.5986 +10194TIP3 H285975 9.934 4.096 9.590 -0.7667 0.2562 0.2413 +10195TIP3 OH285976 9.172 3.246 12.096 0.3142 0.4974 -0.0961 +10195TIP3 H185977 9.210 3.163 12.068 0.1217 0.1353 0.6916 +10195TIP3 H285978 9.091 3.253 12.046 0.4308 0.3115 -0.3124 +10196TIP3 OH285979 11.359 0.268 12.350 -0.4476 0.1714 -0.1908 +10196TIP3 H185980 11.411 0.196 12.386 -1.0421 0.0477 0.4670 +10196TIP3 H285981 11.416 0.310 12.286 0.0239 -0.6934 -0.3593 +10197TIP3 OH285982 0.131 6.558 11.446 -0.1708 0.3687 0.4748 +10197TIP3 H185983 0.169 6.539 11.532 0.7628 1.3968 0.3090 +10197TIP3 H285984 0.098 6.647 11.453 -0.0478 0.4777 -0.2469 +10198TIP3 OH285985 2.198 9.142 10.132 0.4395 -0.6923 0.6914 +10198TIP3 H185986 2.240 9.127 10.047 0.0347 -0.5100 0.4528 +10198TIP3 H285987 2.176 9.236 10.131 1.1666 -0.5023 1.3361 +10199TIP3 OH285988 0.072 7.091 12.413 0.8297 0.1152 -0.2046 +10199TIP3 H185989 0.091 7.015 12.357 0.1265 -1.6040 1.7749 +10199TIP3 H285990 0.084 7.059 12.502 -1.1880 1.8688 0.7769 +10200TIP3 OH285991 11.297 10.026 7.946 -0.4613 -0.0707 -0.2871 +10200TIP3 H185992 11.273 10.119 7.939 -2.4471 -0.4224 1.1040 +10200TIP3 H285993 11.215 9.979 7.929 0.6478 -1.6173 -1.5775 +10201TIP3 OH285994 4.999 1.087 12.930 -0.0876 -0.0209 0.0778 +10201TIP3 H185995 4.983 1.053 13.018 0.2654 0.1965 0.2298 +10201TIP3 H285996 5.074 1.035 12.899 0.1418 0.2777 0.1232 +10202TIP3 OH285997 5.963 5.036 11.759 0.5454 -0.0216 0.1680 +10202TIP3 H185998 5.915 5.108 11.720 1.4083 0.0849 -0.7453 +10202TIP3 H285999 6.055 5.058 11.743 0.8143 -1.4916 -0.4559 +10203TIP3 OH286000 0.859 5.337 9.857 0.0443 -0.3847 0.0131 +10203TIP3 H186001 0.942 5.347 9.904 0.2812 -1.4207 -0.1628 +10203TIP3 H286002 0.807 5.412 9.885 -0.4100 -1.7241 3.1656 +10204TIP3 OH286003 2.776 7.977 10.593 -0.2031 0.0055 -0.2417 +10204TIP3 H186004 2.828 8.050 10.558 0.0655 0.4469 1.0154 +10204TIP3 H286005 2.698 7.975 10.538 -0.3196 1.4052 -0.1676 +10205TIP3 OH286006 3.206 4.609 10.143 0.2293 0.5460 0.2802 +10205TIP3 H186007 3.246 4.607 10.057 0.8546 0.0524 0.5760 +10205TIP3 H286008 3.114 4.590 10.127 0.4912 -0.3726 -0.1992 +10206TIP3 OH286009 4.555 5.357 9.000 0.2164 -0.0980 0.1400 +10206TIP3 H186010 4.513 5.279 8.965 0.6227 -0.4728 0.4716 +10206TIP3 H286011 4.558 5.343 9.094 0.9528 -0.0143 0.1355 +10207TIP3 OH286012 3.193 7.842 9.521 0.0949 0.3381 -0.0727 +10207TIP3 H186013 3.167 7.763 9.473 1.1668 -0.0996 0.0439 +10207TIP3 H286014 3.227 7.902 9.455 1.7771 -0.3489 0.1056 +10208TIP3 OH286015 6.680 4.716 12.816 -0.2275 0.0004 0.0715 +10208TIP3 H186016 6.625 4.667 12.877 0.0387 -1.5247 -0.8396 +10208TIP3 H286017 6.618 4.756 12.755 -0.4380 0.5939 0.6665 +10209TIP3 OH286018 4.092 10.694 13.543 0.0571 -0.1305 -0.3159 +10209TIP3 H186019 4.164 10.655 13.593 -2.0375 -2.4922 1.0618 +10209TIP3 H286020 4.034 10.733 13.608 -0.8586 0.0922 -1.2281 +10210TIP3 OH286021 4.581 9.630 14.758 0.0235 -0.5514 -0.4633 +10210TIP3 H186022 4.607 9.722 14.764 2.0297 -1.0019 -1.2557 +10210TIP3 H286023 4.509 9.630 14.694 -0.0247 0.4669 -0.4262 +10211TIP3 OH286024 7.673 9.930 13.753 0.0196 -0.7313 0.2031 +10211TIP3 H186025 7.710 10.010 13.790 0.9745 -1.2665 0.4297 +10211TIP3 H286026 7.710 9.925 13.665 -0.4001 -0.6896 0.0217 +10212TIP3 OH286027 3.725 0.490 15.531 0.9290 0.1244 -0.1094 +10212TIP3 H186028 3.683 0.572 15.505 0.5905 0.1920 0.6526 +10212TIP3 H286029 3.796 0.517 15.589 0.7650 -0.1279 0.2107 +10213TIP3 OH286030 8.118 0.547 11.533 0.2569 0.2531 0.0242 +10213TIP3 H186031 8.070 0.516 11.456 -0.3585 1.4828 -0.1228 +10213TIP3 H286032 8.186 0.604 11.497 1.9573 -1.5451 0.2280 +10214TIP3 OH286033 0.916 10.344 11.418 -0.0002 -0.1987 0.5275 +10214TIP3 H186034 0.853 10.308 11.356 1.5482 -1.9359 -0.0849 +10214TIP3 H286035 0.892 10.304 11.502 0.8833 -1.6809 0.1016 +10215TIP3 OH286036 11.726 2.654 15.052 -0.6668 0.1955 -0.0223 +10215TIP3 H186037 11.649 2.709 15.065 -0.2890 0.5429 0.8751 +10215TIP3 H286038 11.703 2.596 14.980 -1.3488 1.0364 -0.4935 +10216TIP3 OH286039 11.513 7.734 7.483 0.0742 0.3983 0.1351 +10216TIP3 H186040 11.438 7.750 7.541 0.5262 -0.5380 1.0209 +10216TIP3 H286041 11.541 7.645 7.505 1.7554 0.9099 0.1985 +10217TIP3 OH286042 10.304 11.429 11.178 -0.7568 0.0643 0.7092 +10217TIP3 H186043 10.367 11.357 11.182 -0.3864 0.0609 -2.4416 +10217TIP3 H286044 10.334 11.491 11.245 1.5306 -0.7602 0.5403 +10218TIP3 OH286045 1.405 11.016 10.505 0.6542 -0.2387 0.3022 +10218TIP3 H186046 1.390 10.994 10.413 -3.2634 -1.6555 1.0785 +10218TIP3 H286047 1.405 10.932 10.551 -0.9319 0.5712 1.9162 +10219TIP3 OH286048 8.121 11.517 9.851 -0.2491 -0.1016 -0.1979 +10219TIP3 H186049 8.088 11.503 9.940 -0.8327 -0.3211 -0.4523 +10219TIP3 H286050 8.215 11.536 9.864 0.1923 -2.4050 0.2989 +10220TIP3 OH286051 11.472 7.281 8.693 -0.0589 -0.2527 0.0341 +10220TIP3 H186052 11.472 7.188 8.714 0.7523 0.1177 1.9022 +10220TIP3 H286053 11.411 7.320 8.755 -0.5627 0.4624 -0.8731 +10221TIP3 OH286054 8.527 7.450 13.991 0.1346 -0.5016 -0.4717 +10221TIP3 H186055 8.503 7.474 14.081 -1.6148 -1.4088 -0.6443 +10221TIP3 H286056 8.450 7.476 13.939 1.8991 1.9098 -2.0836 +10222TIP3 OH286057 10.208 2.811 11.875 0.1302 0.1962 -0.4680 +10222TIP3 H186058 10.178 2.822 11.966 0.9357 -1.0708 -0.0227 +10222TIP3 H286059 10.295 2.771 11.883 -0.0935 -0.6290 -1.8041 +10223TIP3 OH286060 6.247 10.757 14.736 0.0719 -0.2372 0.3995 +10223TIP3 H186061 6.306 10.797 14.672 -0.1437 -2.3279 -1.2394 +10223TIP3 H286062 6.243 10.819 14.808 1.6712 1.4625 -0.8898 +10224TIP3 OH286063 4.675 6.032 9.719 -0.1846 -0.4287 0.4989 +10224TIP3 H186064 4.719 5.962 9.769 -0.5859 0.9789 2.9903 +10224TIP3 H286065 4.715 6.113 9.750 -0.9836 0.5825 -0.9821 +10225TIP3 OH286066 8.670 9.676 9.396 -0.3490 0.3232 0.0176 +10225TIP3 H186067 8.631 9.633 9.472 0.1003 -2.0372 -1.0101 +10225TIP3 H286068 8.760 9.696 9.423 -0.1895 -0.5062 0.1163 +10226TIP3 OH286069 4.167 9.987 14.073 -0.5424 0.2671 -0.5099 +10226TIP3 H186070 4.133 10.033 13.996 -1.2892 0.0160 -0.3457 +10226TIP3 H286071 4.123 9.901 14.071 1.2602 -0.6998 -1.1384 +10227TIP3 OH286072 4.638 5.311 8.355 0.1584 0.1190 0.2043 +10227TIP3 H186073 4.619 5.221 8.329 -0.6976 0.3877 -0.1352 +10227TIP3 H286074 4.733 5.316 8.358 0.2200 -0.6423 -0.3310 +10228TIP3 OH286075 3.999 4.260 13.045 -0.2371 0.7401 -0.7474 +10228TIP3 H186076 4.023 4.186 12.990 -1.1666 0.8002 -1.2546 +10228TIP3 H286077 4.034 4.337 13.000 -0.6024 0.7479 -1.0175 +10229TIP3 OH286078 0.220 8.906 12.986 -0.4348 -0.0236 0.3795 +10229TIP3 H186079 0.198 8.963 12.912 -2.9324 0.3530 1.3023 +10229TIP3 H286080 0.274 8.961 13.043 -0.7090 0.5775 0.0708 +10230TIP3 OH286081 7.901 10.678 13.703 0.5624 0.3490 0.6751 +10230TIP3 H186082 7.939 10.632 13.628 1.8428 2.0006 0.2428 +10230TIP3 H286083 7.809 10.653 13.703 0.7024 -0.2918 -0.9696 +10231TIP3 OH286084 3.239 3.061 9.584 0.3839 -0.1848 0.3228 +10231TIP3 H186085 3.193 3.140 9.554 1.1786 0.1616 -0.0016 +10231TIP3 H286086 3.331 3.085 9.582 0.6639 -1.2595 -0.1618 +10232TIP3 OH286087 5.154 2.121 12.122 -0.2677 0.1292 0.5857 +10232TIP3 H186088 5.133 2.115 12.029 1.2933 -0.6789 0.2563 +10232TIP3 H286089 5.093 2.185 12.156 -2.0182 -0.8075 -0.6440 +10233TIP3 OH286090 8.112 8.799 10.860 -0.3383 -0.2658 0.1498 +10233TIP3 H186091 8.167 8.790 10.939 1.1479 -1.7650 -0.9860 +10233TIP3 H286092 8.064 8.717 10.855 -0.1260 -0.3423 -0.7056 +10234TIP3 OH286093 10.538 0.466 7.974 -0.0075 -0.2992 -0.3566 +10234TIP3 H186094 10.502 0.427 7.894 -1.4884 -2.7723 1.3826 +10234TIP3 H286095 10.601 0.531 7.942 0.4348 -2.0614 -3.5173 +10235TIP3 OH286096 9.245 4.953 11.458 -0.1641 0.4310 -0.7458 +10235TIP3 H186097 9.224 5.024 11.398 -2.0347 -1.3833 -2.4027 +10235TIP3 H286098 9.272 4.881 11.400 1.1125 -0.4304 0.8298 +10236TIP3 OH286099 0.131 5.428 7.602 -0.1735 0.5098 -0.0212 +10236TIP3 H186100 0.152 5.513 7.642 -2.5138 0.9159 0.4938 +10236TIP3 H286101 0.054 5.446 7.548 -0.6835 -1.2780 0.0617 +10237TIP3 OH286102 10.180 6.527 8.300 -0.6627 0.1063 -0.1738 +10237TIP3 H186103 10.222 6.584 8.236 1.1848 -0.4481 0.4831 +10237TIP3 H286104 10.091 6.560 8.306 0.2556 2.8238 0.0241 +10238TIP3 OH286105 11.346 4.371 8.744 -0.3787 0.4697 -0.5439 +10238TIP3 H186106 11.303 4.321 8.676 -0.0604 0.6113 -0.8538 +10238TIP3 H286107 11.425 4.321 8.765 0.1956 1.0768 -1.2012 +10239TIP3 OH286108 7.381 0.554 8.352 0.0015 0.2363 -0.4252 +10239TIP3 H186109 7.450 0.608 8.391 0.5498 -2.4741 2.7944 +10239TIP3 H286110 7.301 0.580 8.398 0.1155 -0.9774 0.5093 +10240TIP3 OH286111 7.944 6.324 11.025 -0.2621 0.3741 0.8085 +10240TIP3 H186112 7.926 6.230 11.026 -0.2452 0.3397 -0.5481 +10240TIP3 H286113 8.002 6.337 10.949 -2.1500 1.7902 -0.4805 +10241TIP3 OH286114 7.708 2.270 15.347 0.5343 0.0008 0.1607 +10241TIP3 H186115 7.618 2.255 15.377 0.0923 0.2194 -0.9851 +10241TIP3 H286116 7.698 2.299 15.257 1.7553 0.2966 0.1076 +10242TIP3 OH286117 5.394 7.195 13.357 -0.2735 0.1875 -0.5700 +10242TIP3 H186118 5.419 7.120 13.412 2.4896 1.1717 -0.3285 +10242TIP3 H286119 5.330 7.243 13.410 1.0328 0.1849 1.1290 +10243TIP3 OH286120 7.373 3.893 12.785 0.1870 -0.2127 0.0660 +10243TIP3 H186121 7.351 3.929 12.699 -1.2843 1.2558 0.9914 +10243TIP3 H286122 7.401 3.803 12.767 -1.8950 -0.5758 -1.7972 +10244TIP3 OH286123 9.694 9.069 9.442 -0.6529 0.0991 -0.2646 +10244TIP3 H186124 9.709 9.155 9.404 -0.2989 0.4820 0.7203 +10244TIP3 H286125 9.731 9.007 9.379 1.3927 0.8063 0.1996 +10245TIP3 OH286126 2.366 11.307 15.083 0.2127 0.2774 0.0521 +10245TIP3 H186127 2.442 11.358 15.109 -0.0366 0.8217 -0.2599 +10245TIP3 H286128 2.292 11.353 15.123 -0.0328 0.2882 -0.4076 +10246TIP3 OH286129 9.771 11.337 14.156 -0.1342 0.7230 -0.1555 +10246TIP3 H186130 9.816 11.369 14.078 1.3345 1.0113 0.7645 +10246TIP3 H286131 9.768 11.413 14.214 -0.9641 0.4369 0.1943 +10247TIP3 OH286132 2.891 2.363 14.187 0.1951 0.0740 0.9415 +10247TIP3 H186133 2.806 2.323 14.173 -0.2863 1.3604 0.0142 +10247TIP3 H286134 2.949 2.321 14.124 -0.2774 0.7110 0.0597 +10248TIP3 OH286135 9.586 7.587 9.707 0.1190 0.2928 -0.3571 +10248TIP3 H186136 9.530 7.637 9.648 -2.5829 -2.3937 -0.3286 +10248TIP3 H286137 9.544 7.595 9.792 0.1260 -1.1906 -0.1782 +10249TIP3 OH286138 10.837 8.548 8.633 0.4705 -0.9122 -0.1350 +10249TIP3 H186139 10.917 8.565 8.682 0.1083 -0.4498 0.3074 +10249TIP3 H286140 10.804 8.465 8.669 -0.7167 0.2690 1.6863 +10250TIP3 OH286141 6.094 8.903 10.959 -0.3225 -0.0132 0.0806 +10250TIP3 H186142 6.117 8.820 10.917 -0.6416 -0.4738 0.7926 +10250TIP3 H286143 6.176 8.952 10.962 0.3886 -1.2060 1.6435 +10251TIP3 OH286144 0.590 8.436 10.314 -0.4296 -0.0757 0.0390 +10251TIP3 H186145 0.508 8.457 10.359 -0.6597 -1.7633 0.4480 +10251TIP3 H286146 0.563 8.388 10.236 0.0965 0.9096 -0.7673 +10252TIP3 OH286147 8.014 8.540 9.908 -0.3008 -0.9461 0.0691 +10252TIP3 H186148 7.952 8.471 9.930 1.3736 -2.4567 0.2813 +10252TIP3 H286149 7.959 8.615 9.883 -2.2039 -1.5844 2.0249 +10253TIP3 OH286150 6.224 5.296 8.735 -0.3261 -0.1176 0.2146 +10253TIP3 H186151 6.170 5.343 8.798 0.1834 0.6707 0.0704 +10253TIP3 H286152 6.218 5.204 8.763 -0.7252 0.1214 0.9446 +10254TIP3 OH286153 0.506 10.157 11.887 -0.0464 -0.0661 0.2507 +10254TIP3 H186154 0.591 10.194 11.909 0.4749 -0.5453 -0.9144 +10254TIP3 H286155 0.505 10.071 11.930 0.7699 -0.7894 -1.1243 +10255TIP3 OH286156 2.686 0.250 9.935 -0.3613 0.1383 0.6410 +10255TIP3 H186157 2.656 0.161 9.955 0.5680 0.0235 1.6292 +10255TIP3 H286158 2.624 0.308 9.978 -0.2241 -0.0655 1.1193 +10256TIP3 OH286159 8.978 9.760 16.214 0.1596 -0.2415 -0.1608 +10256TIP3 H186160 8.987 9.669 16.243 2.8402 -0.1195 -0.3272 +10256TIP3 H286161 8.963 9.809 16.294 2.0858 -0.5138 0.4198 +10257TIP3 OH286162 7.302 2.516 13.582 0.1942 0.6219 -0.4362 +10257TIP3 H186163 7.347 2.526 13.666 -0.7043 0.0424 0.1365 +10257TIP3 H286164 7.298 2.604 13.546 0.1501 0.9609 0.3749 +10258TIP3 OH286165 8.087 9.242 10.786 -0.4634 -0.0617 0.2725 +10258TIP3 H186166 8.127 9.163 10.821 1.0355 1.8455 3.2364 +10258TIP3 H286167 8.143 9.268 10.713 -0.1454 -0.9431 0.1980 +10259TIP3 OH286168 6.501 5.048 15.219 0.1904 -0.1861 -0.3712 +10259TIP3 H186169 6.540 5.043 15.131 0.1617 -0.1077 -0.3890 +10259TIP3 H286170 6.551 4.986 15.271 -0.2438 -0.7489 -0.6134 +10260TIP3 OH286171 9.470 2.646 16.311 0.0988 0.5013 -0.0030 +10260TIP3 H186172 9.440 2.647 16.220 -0.0370 -0.2946 0.0262 +10260TIP3 H286173 9.410 2.587 16.355 0.6597 0.2421 0.4298 +10261TIP3 OH286174 6.012 5.284 9.593 0.0825 -0.0741 -0.3184 +10261TIP3 H186175 5.935 5.231 9.612 1.6215 -1.6808 2.0227 +10261TIP3 H286176 6.014 5.350 9.663 -0.1477 1.2013 -1.4595 +10262TIP3 OH286177 9.194 3.506 11.005 -0.0823 0.0579 0.0818 +10262TIP3 H186178 9.213 3.571 11.072 1.9325 -1.6437 1.3040 +10262TIP3 H286179 9.150 3.554 10.936 -1.5731 2.0638 2.2680 +10263TIP3 OH286180 10.936 0.353 11.983 -0.5040 0.1316 0.2811 +10263TIP3 H186181 10.868 0.369 12.050 -0.3440 -2.2437 1.0996 +10263TIP3 H286182 11.018 0.374 12.028 -0.5344 0.7268 0.0654 +10264TIP3 OH286183 9.005 5.735 14.684 -0.1026 0.2153 0.2917 +10264TIP3 H186184 9.010 5.829 14.703 0.9622 0.3036 -0.3716 +10264TIP3 H286185 8.964 5.697 14.762 -0.3487 1.1938 0.6550 +10265TIP3 OH286186 0.927 5.607 12.955 -0.2899 -0.2662 0.2433 +10265TIP3 H186187 0.913 5.699 12.933 -1.2049 -0.4165 0.1735 +10265TIP3 H286188 1.020 5.602 12.980 0.3431 0.2689 -1.8044 +10266TIP3 OH286189 7.433 2.720 10.487 0.1037 0.1086 -0.6766 +10266TIP3 H186190 7.400 2.655 10.424 -0.1010 -0.3095 -0.1482 +10266TIP3 H286191 7.383 2.799 10.468 -3.7543 -1.3350 2.1942 +10267TIP3 OH286192 9.147 11.085 14.380 -0.1798 0.1567 0.0692 +10267TIP3 H186193 9.205 11.125 14.315 1.0276 1.6621 1.9815 +10267TIP3 H286194 9.196 11.009 14.412 -0.0367 0.4012 0.4288 +10268TIP3 OH286195 11.464 8.993 12.065 0.5066 -0.6284 -0.3611 +10268TIP3 H186196 11.436 9.005 12.156 2.8087 -0.7162 0.4089 +10268TIP3 H286197 11.472 9.082 12.031 -1.2967 -0.6068 -0.8373 +10269TIP3 OH286198 4.578 4.605 9.156 -0.4541 0.4739 0.0016 +10269TIP3 H186199 4.495 4.653 9.148 -0.5914 0.1733 -0.3990 +10269TIP3 H286200 4.557 4.530 9.212 -0.2043 0.9471 0.7519 +10270TIP3 OH286201 1.088 8.930 7.802 -0.1632 -0.2841 0.1850 +10270TIP3 H186202 1.114 8.874 7.729 0.0515 -0.4078 0.3557 +10270TIP3 H286203 0.992 8.926 7.802 -0.1360 -1.2036 0.6151 +10271TIP3 OH286204 6.348 11.182 15.943 0.3757 0.1919 -0.2259 +10271TIP3 H186205 6.261 11.157 15.974 0.9243 -1.0544 0.3520 +10271TIP3 H286206 6.401 11.186 16.022 1.0654 0.0429 -0.6750 +10272TIP3 OH286207 10.621 10.649 10.152 0.4580 0.3846 0.3834 +10272TIP3 H186208 10.627 10.716 10.220 -0.6074 0.3379 0.5338 +10272TIP3 H286209 10.535 10.661 10.113 -0.0375 -1.3115 0.8605 +10273TIP3 OH286210 3.894 5.447 13.972 0.3561 -0.1631 -0.0859 +10273TIP3 H186211 3.824 5.414 14.028 2.1651 -1.1302 1.7280 +10273TIP3 H286212 3.933 5.368 13.934 -0.1449 0.4238 -1.9244 +10274TIP3 OH286213 7.866 10.579 12.057 0.3641 0.4606 -0.2124 +10274TIP3 H186214 7.928 10.647 12.031 0.2485 0.7982 0.3944 +10274TIP3 H286215 7.870 10.515 11.985 2.6926 -0.3823 0.5329 +10275TIP3 OH286216 9.863 10.700 11.124 -0.2069 -0.1460 0.6006 +10275TIP3 H186217 9.856 10.620 11.073 -0.1125 1.2921 -1.8037 +10275TIP3 H286218 9.952 10.699 11.159 0.7550 0.1224 -1.6732 +10276TIP3 OH286219 2.236 0.943 9.157 0.2116 -0.0259 0.5047 +10276TIP3 H186220 2.227 0.858 9.114 -2.4834 -0.2101 1.2419 +10276TIP3 H286221 2.155 0.990 9.134 0.3181 1.2104 2.4381 +10277TIP3 OH286222 4.422 2.984 12.765 -0.6502 0.3143 0.0484 +10277TIP3 H186223 4.455 3.021 12.847 -0.3655 0.3222 -0.0703 +10277TIP3 H286224 4.486 2.916 12.743 -1.3235 -0.4626 0.4277 +10278TIP3 OH286225 10.042 2.097 10.767 0.0326 0.3912 -0.4118 +10278TIP3 H186226 10.076 2.171 10.717 0.9157 -0.3578 -0.9651 +10278TIP3 H286227 10.120 2.046 10.790 -0.3715 0.5128 1.4462 +10279TIP3 OH286228 6.093 0.540 14.471 -0.4714 0.8419 0.2936 +10279TIP3 H186229 6.057 0.582 14.549 0.3394 -0.4597 1.4191 +10279TIP3 H286230 6.059 0.450 14.474 1.4340 0.0765 0.4591 +10280TIP3 OH286231 0.819 5.315 11.544 -1.0532 -0.1445 -0.0053 +10280TIP3 H186232 0.831 5.225 11.513 0.1809 -0.1753 0.4841 +10280TIP3 H286233 0.906 5.354 11.536 -1.1446 0.4423 1.5481 +10281TIP3 OH286234 2.822 8.573 7.997 -0.1844 -0.3925 -0.5804 +10281TIP3 H186235 2.806 8.666 8.010 1.1494 -0.0936 -0.9221 +10281TIP3 H286236 2.750 8.530 8.042 -0.0104 0.7828 0.9169 +10282TIP3 OH286237 10.610 1.450 10.778 0.0681 0.1593 -0.1348 +10282TIP3 H186238 10.670 1.524 10.766 -1.2455 1.1445 -0.9720 +10282TIP3 H286239 10.661 1.385 10.825 1.9484 0.7427 -1.2761 +10283TIP3 OH286240 7.270 8.661 14.157 -0.3649 0.3225 -0.5612 +10283TIP3 H186241 7.331 8.602 14.200 -2.8701 -1.3238 0.9478 +10283TIP3 H286242 7.287 8.746 14.198 -0.8674 -0.6656 1.9129 +10284TIP3 OH286243 9.687 9.932 10.050 0.6536 0.1763 -0.2666 +10284TIP3 H186244 9.753 9.976 9.996 1.0108 -0.7375 -0.5838 +10284TIP3 H286245 9.711 9.840 10.047 0.6441 0.0945 1.4124 +10285TIP3 OH286246 8.073 3.143 13.413 0.0318 -0.5038 0.3989 +10285TIP3 H186247 8.096 3.059 13.453 -1.2167 -1.4525 -0.7996 +10285TIP3 H286248 7.990 3.127 13.370 -0.4302 1.4854 0.4791 +10286TIP3 OH286249 6.614 9.008 9.693 0.0383 -0.1556 -0.1578 +10286TIP3 H186250 6.690 8.955 9.716 0.1414 0.8088 1.9423 +10286TIP3 H286251 6.608 9.002 9.597 1.8969 -1.3765 -0.2381 +10287TIP3 OH286252 5.129 0.098 11.009 -0.2786 -0.1178 -0.4889 +10287TIP3 H186253 5.056 0.091 11.070 1.1781 -1.1498 1.2428 +10287TIP3 H286254 5.134 0.012 10.967 0.4858 -0.3795 0.1058 +10288TIP3 OH286255 2.992 1.990 12.556 -0.2083 0.0866 0.6423 +10288TIP3 H186256 2.901 2.014 12.536 -0.2679 -0.0742 0.7242 +10288TIP3 H286257 2.997 1.897 12.537 -0.4822 -0.2634 2.1271 +10289TIP3 OH286258 7.332 7.859 15.399 -0.3218 -0.2047 0.0112 +10289TIP3 H186259 7.301 7.907 15.475 1.4331 -0.2681 0.8248 +10289TIP3 H286260 7.253 7.820 15.361 -1.8559 3.2726 -0.7456 +10290TIP3 OH286261 5.754 2.481 13.513 -0.2723 -0.5443 0.6927 +10290TIP3 H186262 5.775 2.570 13.541 -0.7174 -0.3792 0.4969 +10290TIP3 H286263 5.839 2.437 13.511 0.1316 0.2418 -0.5330 +10291TIP3 OH286264 4.694 10.458 8.696 -0.2767 0.7331 0.0364 +10291TIP3 H186265 4.610 10.442 8.740 -0.1251 -1.0570 -0.2575 +10291TIP3 H286266 4.758 10.415 8.752 0.1494 0.0785 -0.9351 +10292TIP3 OH286267 7.771 9.682 11.375 0.0954 0.4327 -0.1959 +10292TIP3 H186268 7.865 9.695 11.372 0.0809 0.6291 0.1327 +10292TIP3 H286269 7.734 9.758 11.329 0.0821 0.5765 0.0514 +10293TIP3 OH286270 1.232 3.956 8.317 0.1359 0.0995 -0.0191 +10293TIP3 H186271 1.289 4.023 8.279 -1.0360 0.6788 -0.8043 +10293TIP3 H286272 1.240 3.969 8.412 0.4253 0.9136 -0.1478 +10294TIP3 OH286273 0.170 6.283 11.841 -0.1953 0.0638 -0.3175 +10294TIP3 H186274 0.138 6.316 11.757 0.9547 -0.2769 -0.9196 +10294TIP3 H286275 0.157 6.188 11.835 -0.8223 0.1126 0.2149 +10295TIP3 OH286276 3.568 5.894 10.523 -0.2294 0.6579 0.1382 +10295TIP3 H186277 3.658 5.863 10.534 -0.1997 0.2047 -1.1341 +10295TIP3 H286278 3.538 5.915 10.611 1.1028 0.7585 0.5881 +10296TIP3 OH286279 5.295 5.768 12.708 -0.2776 0.4932 0.1951 +10296TIP3 H186280 5.207 5.806 12.717 -0.0997 2.0387 -3.1805 +10296TIP3 H286281 5.281 5.687 12.658 0.3313 2.0030 -2.5787 +10297TIP3 OH286282 2.654 4.693 10.475 -0.0711 0.3824 -0.2821 +10297TIP3 H186283 2.660 4.641 10.555 0.3270 -0.3788 -0.7960 +10297TIP3 H286284 2.744 4.713 10.451 -0.2439 2.3392 0.5400 +10298TIP3 OH286285 1.528 5.475 12.359 -0.0249 -0.5434 0.5227 +10298TIP3 H186286 1.520 5.553 12.414 0.0819 0.3461 -0.6988 +10298TIP3 H286287 1.621 5.470 12.338 -0.0762 -0.8484 0.3623 +10299TIP3 OH286288 11.028 1.965 8.376 -0.3754 -0.3245 -0.5078 +10299TIP3 H186289 11.022 1.882 8.328 1.9748 -1.7626 1.4583 +10299TIP3 H286290 11.082 2.021 8.320 0.3680 -1.1549 -0.6535 +10300TIP3 OH286291 5.537 6.940 15.335 0.8578 0.4560 1.0753 +10300TIP3 H186292 5.571 7.019 15.377 2.6193 0.1490 0.3407 +10300TIP3 H286293 5.596 6.870 15.364 0.4320 -0.2508 0.2860 +10301TIP3 OH286294 2.042 6.805 14.697 -0.5789 0.1225 -0.0184 +10301TIP3 H186295 1.947 6.801 14.687 -0.5939 0.8031 -0.2050 +10301TIP3 H286296 2.064 6.727 14.748 -1.0511 -0.8737 -1.2922 +10302TIP3 OH286297 7.391 3.603 15.029 -0.0863 -0.6680 0.1423 +10302TIP3 H186298 7.346 3.568 15.106 1.6098 -1.2626 0.9090 +10302TIP3 H286299 7.476 3.632 15.062 0.1115 0.4289 -1.2513 +10303TIP3 OH286300 5.188 1.214 15.880 0.0131 -0.1798 0.0446 +10303TIP3 H186301 5.172 1.183 15.790 1.5320 -0.9571 0.0125 +10303TIP3 H286302 5.241 1.293 15.869 -0.7153 0.3493 0.2456 +10304TIP3 OH286303 10.046 1.294 14.919 0.1232 -0.1380 0.2957 +10304TIP3 H186304 10.140 1.298 14.940 0.0475 -1.6611 1.0848 +10304TIP3 H286305 10.027 1.200 14.917 -0.9369 0.0540 -1.9739 +10305TIP3 OH286306 8.194 1.214 9.187 -0.2423 -0.1832 -0.2219 +10305TIP3 H186307 8.218 1.156 9.259 -0.7170 -0.3982 -0.2307 +10305TIP3 H286308 8.170 1.155 9.115 -1.2802 -0.0071 -0.0471 +10306TIP3 OH286309 7.390 7.344 10.906 0.4300 -0.8978 0.1700 +10306TIP3 H186310 7.441 7.345 10.825 -0.3153 -1.5386 -0.3181 +10306TIP3 H286311 7.415 7.424 10.951 1.4396 -0.9198 -0.3248 +10307TIP3 OH286312 3.222 1.255 13.386 -0.2049 -0.0445 0.7787 +10307TIP3 H186313 3.276 1.295 13.317 1.1163 0.7698 2.2206 +10307TIP3 H286314 3.153 1.208 13.338 0.6018 0.5629 -1.0823 +10308TIP3 OH286315 8.659 6.660 10.334 -0.1744 0.6334 0.0976 +10308TIP3 H186316 8.689 6.665 10.244 2.0046 -0.8946 0.6710 +10308TIP3 H286317 8.572 6.620 10.328 -0.4998 1.5018 -1.3592 +10309TIP3 OH286318 3.284 6.936 12.475 -0.3116 0.5411 -0.2089 +10309TIP3 H186319 3.302 6.896 12.559 -3.1548 0.7714 0.6182 +10309TIP3 H286320 3.294 7.030 12.490 0.8815 0.5052 -0.6466 +10310TIP3 OH286321 5.263 1.914 15.747 -0.2155 0.8326 0.4908 +10310TIP3 H186322 5.299 1.851 15.810 1.1529 -0.8035 -1.7795 +10310TIP3 H286323 5.190 1.867 15.705 0.0544 1.1998 -0.4014 +10311TIP3 OH286324 1.633 9.155 12.682 -0.3911 0.3512 0.3933 +10311TIP3 H186325 1.680 9.073 12.693 -0.0032 0.1635 -2.0547 +10311TIP3 H286326 1.552 9.131 12.636 0.1882 1.4008 -1.2564 +10312TIP3 OH286327 5.635 3.280 11.348 -0.2232 0.0327 0.3625 +10312TIP3 H186328 5.690 3.228 11.289 0.1778 0.6498 0.1833 +10312TIP3 H286329 5.546 3.256 11.325 -0.0903 0.5543 -0.7802 +10313TIP3 OH286330 6.358 9.988 12.853 0.0565 0.1119 -0.3458 +10313TIP3 H186331 6.338 10.014 12.763 0.4612 -2.8872 -1.3984 +10313TIP3 H286332 6.443 9.945 12.848 -1.1100 -2.5986 0.8575 +10314TIP3 OH286333 1.751 2.335 8.729 0.1228 -0.3051 -0.1948 +10314TIP3 H186334 1.844 2.328 8.704 -0.3186 -0.5990 -1.8996 +10314TIP3 H286335 1.723 2.244 8.740 -0.8212 -0.5030 -3.3169 +10315TIP3 OH286336 11.217 2.590 14.879 -0.4265 -0.0675 -0.3163 +10315TIP3 H186337 11.185 2.635 14.801 -0.8355 -0.3695 -0.3268 +10315TIP3 H286338 11.139 2.552 14.919 -0.1548 -0.3490 -0.0397 +10316TIP3 OH286339 8.148 5.958 15.539 -0.0888 -0.4269 0.2636 +10316TIP3 H186340 8.216 5.942 15.605 0.9066 3.5097 0.4350 +10316TIP3 H286341 8.070 5.980 15.590 -0.0929 -0.0339 0.0854 +10317TIP3 OH286342 5.023 8.919 11.826 0.3532 -0.1808 0.1060 +10317TIP3 H186343 5.109 8.916 11.867 -0.1395 2.7508 1.6321 +10317TIP3 H286344 4.964 8.881 11.891 0.1552 0.2017 0.1483 +10318TIP3 OH286345 7.517 6.827 11.735 0.4905 0.2591 -0.1223 +10318TIP3 H186346 7.438 6.880 11.726 0.8389 0.5458 -1.6856 +10318TIP3 H286347 7.578 6.883 11.784 0.3851 0.7823 -0.5776 +10319TIP3 OH286348 3.487 2.234 7.681 0.2601 0.3969 0.3259 +10319TIP3 H186349 3.452 2.310 7.635 -0.8462 0.3927 1.1236 +10319TIP3 H286350 3.431 2.161 7.655 2.4130 -0.6176 -1.9052 +10320TIP3 OH286351 9.088 9.781 11.611 0.1259 0.3178 0.1411 +10320TIP3 H186352 8.995 9.801 11.603 -0.0788 -0.5110 0.3507 +10320TIP3 H286353 9.132 9.853 11.566 -0.5813 1.1204 0.7014 +10321TIP3 OH286354 6.847 7.140 12.517 -0.4954 -0.0062 -0.0804 +10321TIP3 H186355 6.844 7.052 12.553 -1.5658 0.6458 1.5434 +10321TIP3 H286356 6.934 7.172 12.540 -0.5792 -0.1807 0.4890 +10322TIP3 OH286357 3.340 5.687 12.020 0.4948 -0.2836 -0.3352 +10322TIP3 H186358 3.262 5.733 11.990 0.0483 -1.3557 -0.8390 +10322TIP3 H286359 3.308 5.602 12.050 1.6650 -1.4821 -2.2684 +10323TIP3 OH286360 5.440 6.505 16.112 0.2587 -0.3620 0.1158 +10323TIP3 H186361 5.492 6.449 16.055 -0.6122 -2.0999 0.9596 +10323TIP3 H286362 5.382 6.552 16.053 1.0738 -0.2487 -0.6138 +10324TIP3 OH286363 9.511 8.332 8.393 0.2823 -0.0472 0.1760 +10324TIP3 H186364 9.438 8.274 8.419 0.9908 -0.9564 0.2000 +10324TIP3 H286365 9.589 8.283 8.417 0.9663 -0.3202 -2.2728 +10325TIP3 OH286366 5.306 1.576 8.958 -0.3863 -0.3661 -0.3686 +10325TIP3 H186367 5.273 1.665 8.948 0.4179 -0.0677 -0.5218 +10325TIP3 H286368 5.229 1.522 8.976 -0.8060 0.4590 0.3702 +10326TIP3 OH286369 8.026 4.538 11.865 0.2927 0.5679 0.3385 +10326TIP3 H186370 8.064 4.624 11.882 1.0024 -0.1827 3.1472 +10326TIP3 H286371 7.944 4.538 11.915 1.4815 -1.1151 2.5221 +10327TIP3 OH286372 5.396 4.991 8.544 0.1326 -0.0386 0.0125 +10327TIP3 H186373 5.434 4.957 8.625 -1.1421 1.2020 1.1702 +10327TIP3 H286374 5.324 4.931 8.525 -0.0291 0.1017 0.1925 +10328TIP3 OH286375 3.395 5.664 10.535 -0.0114 0.2817 0.1934 +10328TIP3 H186376 3.335 5.733 10.509 1.5980 1.2580 -1.1271 +10328TIP3 H286377 3.481 5.695 10.507 1.1624 -0.9922 2.1052 +10329TIP3 OH286378 6.290 4.294 13.076 -0.4476 -0.1854 0.2966 +10329TIP3 H186379 6.295 4.200 13.058 0.3703 -0.0461 -0.2753 +10329TIP3 H286380 6.381 4.320 13.088 -0.7949 0.1932 2.3737 +10330TIP3 OH286381 6.227 2.514 16.413 0.0955 -0.2225 0.6574 +10330TIP3 H186382 6.317 2.486 16.398 0.1276 -0.8117 1.7897 +10330TIP3 H286383 6.173 2.438 16.392 -0.0023 -0.3889 1.4538 +10331TIP3 OH286384 3.671 7.121 11.039 -0.1891 0.0951 -0.2623 +10331TIP3 H186385 3.751 7.071 11.052 -1.0694 -1.9325 -1.9764 +10331TIP3 H286386 3.604 7.072 11.086 -0.6828 0.9991 0.0051 +10332TIP3 OH286387 6.793 5.420 11.642 0.4478 0.3040 0.1297 +10332TIP3 H186388 6.847 5.351 11.602 1.4571 1.1184 0.0486 +10332TIP3 H286389 6.710 5.377 11.660 -0.2120 -0.0545 -3.1247 +10333TIP3 OH286390 11.070 5.020 8.869 -0.8081 0.5408 -0.4829 +10333TIP3 H186391 11.159 5.039 8.900 -0.0996 -2.0199 -0.6765 +10333TIP3 H286392 11.013 5.067 8.929 0.5878 -1.7036 2.8703 +10334TIP3 OH286393 2.690 8.317 8.967 -0.4075 -0.2179 -0.3737 +10334TIP3 H186394 2.680 8.405 8.931 -1.6001 0.0245 0.4822 +10334TIP3 H286395 2.700 8.331 9.061 -2.7265 -1.0495 0.0741 +10335TIP3 OH286396 7.271 5.288 15.668 0.0577 0.2347 -0.3218 +10335TIP3 H186397 7.253 5.200 15.701 -0.2530 0.1385 -0.7300 +10335TIP3 H286398 7.184 5.324 15.650 0.2082 0.3929 -0.7448 +10336TIP3 OH286399 8.187 2.276 8.811 0.1573 0.2691 -0.2512 +10336TIP3 H186400 8.172 2.199 8.867 -2.9891 -1.0591 -2.5924 +10336TIP3 H286401 8.135 2.345 8.851 0.4594 0.2611 0.1584 +10337TIP3 OH286402 1.472 1.267 14.557 -0.5448 0.3464 -0.1433 +10337TIP3 H186403 1.423 1.324 14.498 4.2371 2.9959 -2.1795 +10337TIP3 H286404 1.463 1.180 14.518 -2.4389 0.9094 -1.1296 +10338TIP3 OH286405 0.223 8.460 11.267 -0.4446 0.7421 0.7292 +10338TIP3 H186406 0.302 8.485 11.220 -0.8381 -0.1737 -0.4520 +10338TIP3 H286407 0.256 8.413 11.344 0.1683 0.6023 0.3906 +10339TIP3 OH286408 11.143 7.276 7.463 -0.3481 -0.0381 -0.0501 +10339TIP3 H186409 11.222 7.293 7.412 -0.0648 0.3765 0.5293 +10339TIP3 H286410 11.162 7.310 7.550 -1.0498 -0.2138 0.1776 +10340TIP3 OH286411 3.575 10.925 13.024 -0.3744 0.1642 -0.7523 +10340TIP3 H186412 3.490 10.914 12.981 0.1538 2.5600 -2.6690 +10340TIP3 H286413 3.593 11.019 13.016 1.3449 0.1394 1.8553 +10341TIP3 OH286414 0.862 0.772 10.964 0.7982 0.4188 -0.6767 +10341TIP3 H186415 0.829 0.688 10.995 0.2478 0.7088 -0.4636 +10341TIP3 H286416 0.797 0.803 10.902 0.3186 1.2892 0.2205 +10342TIP3 OH286417 4.549 0.392 13.791 -0.0375 0.0190 -0.5028 +10342TIP3 H186418 4.566 0.443 13.870 -0.0488 -4.0617 2.5052 +10342TIP3 H286419 4.632 0.394 13.743 1.3573 -0.4646 1.7055 +10343TIP3 OH286420 9.805 6.639 8.982 -0.4438 0.0156 0.8747 +10343TIP3 H186421 9.787 6.693 9.059 -1.1979 0.4010 0.4357 +10343TIP3 H286422 9.723 6.638 8.934 0.0252 -0.2320 0.0702 +10344TIP3 OH286423 4.597 6.176 15.435 -0.4554 -0.2495 -0.3573 +10344TIP3 H186424 4.668 6.135 15.484 -2.2759 -0.7875 2.0576 +10344TIP3 H286425 4.546 6.103 15.400 -0.6928 0.0955 -0.7490 +10345TIP3 OH286426 1.076 7.946 14.176 0.0386 0.3370 -0.3921 +10345TIP3 H186427 1.026 7.899 14.243 -0.4163 0.6463 -0.5092 +10345TIP3 H286428 1.164 7.910 14.182 0.4383 1.4938 1.4819 +10346TIP3 OH286429 2.813 8.293 12.953 0.5757 0.2456 -0.2452 +10346TIP3 H186430 2.742 8.353 12.932 -0.2608 -0.4954 0.3994 +10346TIP3 H286431 2.891 8.349 12.956 0.1113 1.0062 -1.3680 +10347TIP3 OH286432 4.414 7.782 9.268 0.1374 0.1034 0.1256 +10347TIP3 H186433 4.387 7.692 9.249 1.7348 -0.5858 0.9502 +10347TIP3 H286434 4.344 7.816 9.325 -0.5026 -0.5898 -0.2264 +10348TIP3 OH286435 2.806 4.144 14.132 -0.3968 -0.0414 -0.4119 +10348TIP3 H186436 2.808 4.235 14.159 -2.0949 -0.2784 0.6937 +10348TIP3 H286437 2.843 4.144 14.044 2.4725 1.2151 0.6693 +10349TIP3 OH286438 0.972 2.498 10.831 0.7333 -0.1847 0.0225 +10349TIP3 H186439 0.925 2.561 10.885 4.0118 0.5768 2.2572 +10349TIP3 H286440 1.015 2.551 10.764 2.2056 -0.2118 0.9230 +10350TIP3 OH286441 9.291 6.370 8.331 0.3716 0.2511 -0.1072 +10350TIP3 H186442 9.278 6.294 8.388 0.6636 0.0062 -0.3601 +10350TIP3 H286443 9.374 6.407 8.359 0.3282 0.3595 -0.1188 +10351TIP3 OH286444 6.290 8.498 10.989 0.2628 -0.2313 0.9044 +10351TIP3 H186445 6.356 8.516 11.056 0.9987 0.3675 0.0282 +10351TIP3 H286446 6.323 8.421 10.943 0.7072 0.4829 0.0170 +10352TIP3 OH286447 5.618 3.584 9.356 -0.4918 -0.0797 -0.1855 +10352TIP3 H186448 5.668 3.515 9.401 -2.3670 -0.5652 1.2637 +10352TIP3 H286449 5.654 3.585 9.267 1.1675 -1.3050 0.4220 +10353TIP3 OH286450 8.424 1.182 9.456 -0.6786 -0.6665 0.2732 +10353TIP3 H186451 8.334 1.208 9.477 -0.4139 -0.5151 1.2538 +10353TIP3 H286452 8.441 1.107 9.512 -0.0956 -0.5192 0.3032 +10354TIP3 OH286453 1.888 10.554 11.084 0.0391 0.3254 -0.0177 +10354TIP3 H186454 1.959 10.500 11.049 1.0671 1.5624 0.1107 +10354TIP3 H286455 1.907 10.560 11.178 0.4023 1.5683 -0.1589 +10355TIP3 OH286456 10.728 4.198 9.207 0.8075 -0.0885 -0.1155 +10355TIP3 H186457 10.644 4.223 9.168 0.3411 0.2279 1.0592 +10355TIP3 H286458 10.770 4.281 9.230 1.0688 -0.2723 0.0790 +10356TIP3 OH286459 1.621 3.924 11.328 -0.2432 -0.4279 -0.5908 +10356TIP3 H186460 1.661 3.968 11.253 1.0505 0.0254 0.3330 +10356TIP3 H286461 1.575 3.849 11.290 1.4358 -0.9428 -1.7185 +10357TIP3 OH286462 10.164 9.559 13.800 0.2491 -0.4209 -0.2746 +10357TIP3 H186463 10.077 9.549 13.838 0.2157 -0.4473 -0.3579 +10357TIP3 H286464 10.220 9.585 13.874 0.6656 -2.7028 0.2968 +10358TIP3 OH286465 1.804 5.456 13.722 -0.2045 -0.3068 0.0100 +10358TIP3 H186466 1.827 5.478 13.813 0.9245 -0.3705 -0.2395 +10358TIP3 H286467 1.711 5.433 13.726 -0.1803 -0.2947 1.1494 +10359TIP3 OH286468 6.770 5.090 13.148 0.1486 -0.1387 0.0768 +10359TIP3 H186469 6.677 5.094 13.167 0.3237 3.2272 0.8943 +10359TIP3 H286470 6.812 5.085 13.234 0.6947 1.6826 -0.0285 +10360TIP3 OH286471 4.521 6.563 12.143 0.3356 -0.4405 -0.0170 +10360TIP3 H186472 4.614 6.558 12.163 -0.0004 -0.0962 1.8193 +10360TIP3 H286473 4.502 6.657 12.140 0.2643 -0.4853 -1.6072 +10361TIP3 OH286474 11.683 10.336 13.023 -0.0662 0.6411 -0.0567 +10361TIP3 H186475 11.646 10.380 12.947 0.3015 1.2972 0.1328 +10361TIP3 H286476 11.609 10.289 13.062 -0.7162 1.8965 0.2875 +10362TIP3 OH286477 5.655 8.339 8.467 0.6193 0.1729 0.5841 +10362TIP3 H186478 5.584 8.354 8.405 2.5338 -0.0584 -1.8484 +10362TIP3 H286479 5.688 8.427 8.487 1.0760 0.1801 -0.1441 +10363TIP3 OH286480 1.284 10.883 14.181 0.3179 -0.0933 -0.5320 +10363TIP3 H186481 1.194 10.852 14.191 -0.1618 -0.0063 -3.5930 +10363TIP3 H286482 1.275 10.978 14.173 0.3977 -0.2228 -2.6735 +10364TIP3 OH286483 11.518 9.610 10.828 0.2556 0.3020 -0.6177 +10364TIP3 H186484 11.575 9.667 10.778 -3.2237 1.7636 -3.3486 +10364TIP3 H286485 11.519 9.527 10.780 -0.7032 0.6974 -1.3497 +10365TIP3 OH286486 1.633 10.649 11.078 0.0195 -0.0776 -0.0174 +10365TIP3 H186487 1.717 10.610 11.098 0.6225 1.6612 1.1075 +10365TIP3 H286488 1.583 10.643 11.159 0.0237 1.1342 0.1016 +10366TIP3 OH286489 10.566 1.267 9.934 -0.2420 -0.0057 -0.1513 +10366TIP3 H186490 10.571 1.351 9.888 1.0622 1.1583 1.9196 +10366TIP3 H286491 10.516 1.286 10.014 -0.0166 -1.2271 0.3043 +10367TIP3 OH286492 0.947 2.814 12.481 -0.4304 0.0855 -0.2215 +10367TIP3 H186493 0.872 2.871 12.467 0.7313 1.7634 0.0372 +10367TIP3 H286494 0.934 2.741 12.420 -1.5518 1.0687 -1.2068 +10368TIP3 OH286495 2.509 4.650 14.950 -0.2022 0.0677 -0.4670 +10368TIP3 H186496 2.463 4.619 15.027 0.3650 0.2292 -0.0522 +10368TIP3 H286497 2.455 4.623 14.876 0.5658 -2.5090 -0.1827 +10369TIP3 OH286498 9.345 3.776 10.162 0.0960 0.0284 0.1451 +10369TIP3 H186499 9.283 3.704 10.152 0.2345 -0.0263 -0.3582 +10369TIP3 H286500 9.326 3.812 10.249 -1.5290 0.8287 -0.4901 +10370TIP3 OH286501 4.049 11.282 9.574 -0.1185 -0.1045 0.1462 +10370TIP3 H186502 4.144 11.274 9.564 0.1352 0.7267 1.6749 +10370TIP3 H286503 4.022 11.199 9.612 -0.1252 -0.6172 -0.9409 +10371TIP3 OH286504 1.387 6.667 14.717 0.2454 -0.4126 -0.1067 +10371TIP3 H186505 1.347 6.707 14.794 1.4174 0.8519 -0.1221 +10371TIP3 H286506 1.466 6.623 14.750 -0.5201 -1.9757 -0.2384 +10372TIP3 OH286507 1.031 1.308 10.571 -0.2447 0.6462 -0.6751 +10372TIP3 H186508 1.089 1.383 10.554 0.1636 0.8091 1.2072 +10372TIP3 H286509 0.951 1.348 10.607 -0.6648 0.2723 -1.1848 +10373TIP3 OH286510 4.264 8.921 9.292 0.0193 0.4269 -0.3313 +10373TIP3 H186511 4.347 8.959 9.264 0.5652 0.0878 0.7886 +10373TIP3 H286512 4.210 8.997 9.315 -0.1533 0.6677 -1.4781 +10374TIP3 OH286513 9.059 0.359 11.638 -0.0708 -1.0350 -0.1955 +10374TIP3 H186514 9.118 0.327 11.569 -2.2952 -3.6062 -1.0549 +10374TIP3 H286515 8.971 0.343 11.604 -1.3380 1.5465 1.5480 +10375TIP3 OH286516 6.779 5.252 14.919 -0.9136 0.1476 0.6445 +10375TIP3 H186517 6.757 5.303 14.840 -1.7366 -0.5340 0.4241 +10375TIP3 H286518 6.695 5.235 14.961 -0.5704 -0.3543 1.1372 +10376TIP3 OH286519 5.310 9.296 16.197 -0.0534 0.0457 -0.4970 +10376TIP3 H186520 5.248 9.369 16.198 1.8120 1.8130 2.6264 +10376TIP3 H286521 5.292 9.248 16.278 2.2607 0.3523 0.2721 +10377TIP3 OH286522 4.870 11.428 13.811 0.2917 -0.2245 0.0366 +10377TIP3 H186523 4.830 11.485 13.745 -0.4872 -1.1839 -0.3425 +10377TIP3 H286524 4.811 11.353 13.817 1.1197 -0.8375 0.7778 +10378TIP3 OH286525 5.202 6.362 9.011 0.1311 0.1717 0.1486 +10378TIP3 H186526 5.155 6.444 9.022 -0.1987 -0.0072 0.0946 +10378TIP3 H286527 5.136 6.300 8.978 0.0820 -0.4111 1.2785 +10379TIP3 OH286528 1.466 4.164 11.120 0.2913 -0.1590 -0.2846 +10379TIP3 H186529 1.405 4.173 11.047 -0.3201 -0.1941 0.2169 +10379TIP3 H286530 1.509 4.250 11.126 -0.0215 0.0034 -0.3677 +10380TIP3 OH286531 5.184 0.441 9.581 -0.3398 -0.5988 -0.2194 +10380TIP3 H186532 5.108 0.382 9.589 -1.3833 0.6114 -0.8001 +10380TIP3 H286533 5.173 0.502 9.654 -1.7261 1.4968 -2.0485 +10381TIP3 OH286534 4.624 11.476 7.587 0.2082 -0.3702 0.4452 +10381TIP3 H186535 4.609 11.506 7.498 -0.1704 0.6274 0.8261 +10381TIP3 H286536 4.714 11.443 7.586 0.4323 0.2229 -0.1611 +10382TIP3 OH286537 8.108 7.272 9.133 0.3363 0.2531 0.4822 +10382TIP3 H186538 8.143 7.202 9.188 -1.1605 -0.6437 0.3650 +10382TIP3 H286539 8.170 7.280 9.061 0.0589 -1.6711 -0.0151 +10383TIP3 OH286540 5.795 3.691 13.467 -0.0775 0.4246 -0.6654 +10383TIP3 H186541 5.853 3.765 13.446 -0.3497 0.8658 0.1282 +10383TIP3 H286542 5.714 3.732 13.497 -1.5926 -0.1276 -3.6219 +10384TIP3 OH286543 1.795 1.846 14.969 -0.1051 -0.1759 0.0560 +10384TIP3 H186544 1.706 1.859 14.936 0.2402 0.3395 -0.7188 +10384TIP3 H286545 1.785 1.838 15.064 -1.0302 -0.6807 -0.0737 +10385TIP3 OH286546 8.408 5.652 11.363 -0.4923 0.0283 0.0063 +10385TIP3 H186547 8.439 5.690 11.445 -0.4571 -0.4865 0.2394 +10385TIP3 H286548 8.468 5.686 11.297 0.0824 -0.3076 0.3376 +10386TIP3 OH286549 0.676 1.276 12.633 -0.0036 -0.6889 0.1118 +10386TIP3 H186550 0.587 1.309 12.628 0.6289 0.9163 -1.7044 +10386TIP3 H286551 0.684 1.217 12.557 1.5229 2.1950 -2.1875 +10387TIP3 OH286552 4.608 7.199 10.374 -0.4743 -0.0441 0.1609 +10387TIP3 H186553 4.655 7.260 10.431 0.2637 -0.2949 -0.1649 +10387TIP3 H286554 4.540 7.161 10.429 -0.1902 0.2037 0.6828 +10388TIP3 OH286555 5.468 6.050 11.710 0.6602 0.1896 0.2150 +10388TIP3 H186556 5.387 6.095 11.732 0.6364 -0.1171 0.7648 +10388TIP3 H286557 5.464 6.039 11.615 0.2431 0.5208 0.1915 +10389TIP3 OH286558 0.536 4.227 12.261 0.3563 0.2673 -0.1735 +10389TIP3 H186559 0.555 4.305 12.209 -2.2982 -0.1771 -2.0027 +10389TIP3 H286560 0.562 4.154 12.204 0.0722 -0.2080 0.2956 +10390TIP3 OH286561 10.601 5.082 10.709 -0.0449 -0.9225 -0.2037 +10390TIP3 H186562 10.642 5.168 10.698 1.0904 -1.2621 1.1368 +10390TIP3 H286563 10.667 5.029 10.754 -1.7545 -1.6720 1.5518 +10391TIP3 OH286564 3.378 7.515 12.633 0.3097 -0.1791 0.0143 +10391TIP3 H186565 3.454 7.523 12.691 0.4966 0.8786 -0.3381 +10391TIP3 H286566 3.303 7.538 12.688 0.5387 1.3352 -0.2397 +10392TIP3 OH286567 8.741 4.512 13.546 0.3115 -0.0816 -0.1691 +10392TIP3 H186568 8.793 4.512 13.466 0.2229 0.4998 -0.2254 +10392TIP3 H286569 8.650 4.504 13.516 0.4210 -2.8423 -0.0226 +10393TIP3 OH286570 5.476 2.795 10.277 0.3765 0.3460 -0.6362 +10393TIP3 H186571 5.400 2.779 10.220 0.5228 -1.7325 -0.3323 +10393TIP3 H286572 5.474 2.722 10.339 1.9846 0.8891 0.0882 +10394TIP3 OH286573 2.588 6.165 15.009 -0.0912 0.1038 -0.0473 +10394TIP3 H186574 2.677 6.149 15.040 -0.5060 -2.1136 0.1917 +10394TIP3 H286575 2.547 6.218 15.077 0.3818 -0.8315 1.0025 +10395TIP3 OH286576 4.084 2.687 11.901 -1.2571 -0.3906 0.1684 +10395TIP3 H186577 4.177 2.712 11.907 -1.2499 0.3134 -1.9804 +10395TIP3 H286578 4.039 2.750 11.957 -0.4781 -0.5630 1.0128 +10396TIP3 OH286579 4.874 1.471 10.510 -0.4035 0.2269 0.0121 +10396TIP3 H186580 4.911 1.450 10.596 -0.0964 -1.1152 -0.4244 +10396TIP3 H286581 4.786 1.433 10.512 -0.1640 -0.3785 -0.4718 +10397TIP3 OH286582 1.117 3.204 13.925 0.1033 -0.3195 -0.1297 +10397TIP3 H186583 1.101 3.117 13.960 2.2914 -0.7292 -0.0244 +10397TIP3 H286584 1.129 3.260 14.002 -1.3258 0.1279 -0.1959 +10398TIP3 OH286585 11.537 4.410 1.815 0.3845 0.1269 -0.1728 +10398TIP3 H186586 11.619 4.420 1.767 -0.3285 2.0566 -1.0776 +10398TIP3 H286587 11.523 4.493 1.859 -0.9063 -0.2865 0.2749 +10399TIP3 OH286588 7.192 1.656 11.489 0.4624 -0.3679 0.1625 +10399TIP3 H186589 7.271 1.609 11.517 -0.7705 -2.3251 0.5730 +10399TIP3 H286590 7.127 1.634 11.556 -0.2073 1.9754 0.3510 +10400TIP3 OH286591 10.378 11.688 10.956 -0.8010 0.1220 -0.0845 +10400TIP3 H186592 10.312 11.620 10.946 0.3318 -0.8065 -1.5680 +10400TIP3 H286593 10.327 11.767 10.974 -2.3728 -0.5011 -1.4659 +10401TIP3 OH286594 0.496 3.729 15.082 -0.2113 0.2385 -0.0209 +10401TIP3 H186595 0.500 3.824 15.092 0.3158 0.0337 2.7804 +10401TIP3 H286596 0.548 3.710 15.004 -0.1805 2.2195 -0.5292 +10402TIP3 OH286597 2.400 1.907 13.778 -0.1849 0.2707 -0.0734 +10402TIP3 H186598 2.413 1.812 13.775 -0.9302 -0.0343 2.8783 +10402TIP3 H286599 2.358 1.929 13.695 1.5103 -1.6784 -1.5352 +10403TIP3 OH286600 9.279 2.172 11.207 0.0710 0.3129 -0.0292 +10403TIP3 H186601 9.192 2.159 11.243 0.4121 -1.1195 0.3374 +10403TIP3 H286602 9.268 2.240 11.140 -1.5824 -0.7598 -0.8974 +10404TIP3 OH286603 0.530 10.557 9.672 -0.3876 -0.3522 0.7811 +10404TIP3 H186604 0.474 10.564 9.750 0.3376 3.1863 1.1273 +10404TIP3 H286605 0.599 10.496 9.698 -0.8805 -0.2702 2.4375 +10405TIP3 OH286606 4.189 2.060 11.174 -0.1373 0.0839 -0.2207 +10405TIP3 H186607 4.129 2.126 11.209 0.6814 0.0750 1.2708 +10405TIP3 H286608 4.150 1.977 11.202 -0.6670 -0.0464 -1.2943 +10406TIP3 OH286609 4.103 11.179 13.906 0.4928 -0.1594 0.2783 +10406TIP3 H186610 4.132 11.266 13.881 2.1976 -0.6205 0.4900 +10406TIP3 H286611 4.091 11.132 13.824 -0.8010 0.3762 0.1539 +10407TIP3 OH286612 6.138 4.412 10.179 -0.1618 0.0746 0.0647 +10407TIP3 H186613 6.130 4.504 10.153 0.8239 0.1369 -0.0535 +10407TIP3 H286614 6.230 4.402 10.203 -0.3026 -0.8399 0.2550 +10408TIP3 OH286615 0.019 3.882 9.542 -0.3416 -0.2055 0.1776 +10408TIP3 H186616 0.090 3.842 9.492 -0.8104 -1.2143 0.2961 +10408TIP3 H286617 0.023 3.841 9.628 -1.1354 -0.3528 0.1504 +10409TIP3 OH286618 6.532 9.913 13.365 0.4318 0.2440 -0.1713 +10409TIP3 H186619 6.480 9.926 13.285 0.8285 -3.8867 -1.3380 +10409TIP3 H286620 6.606 9.973 13.355 -0.6165 1.3470 -1.8681 +10410TIP3 OH286621 2.673 1.295 9.167 0.0051 -0.1286 0.3984 +10410TIP3 H186622 2.737 1.245 9.218 -1.0130 -0.4063 1.4449 +10410TIP3 H286623 2.716 1.378 9.149 1.1540 -0.7964 -0.0782 +10411TIP3 OH286624 0.796 3.002 8.829 0.3603 -0.0847 0.0236 +10411TIP3 H186625 0.764 2.948 8.901 0.7966 -0.6205 -0.1752 +10411TIP3 H286626 0.828 3.082 8.871 -0.9942 0.3600 0.2462 +10412TIP3 OH286627 10.136 1.890 10.556 0.1965 -0.3593 0.5093 +10412TIP3 H186628 10.077 1.953 10.515 0.3312 -0.4355 0.1988 +10412TIP3 H286629 10.089 1.860 10.633 -1.5228 -2.7254 -1.3397 +10413TIP3 OH286630 10.120 8.850 9.595 0.5784 -0.5808 0.1136 +10413TIP3 H186631 10.107 8.942 9.572 0.5711 0.0593 2.3952 +10413TIP3 H286632 10.199 8.824 9.548 0.5041 0.5541 -0.6739 +10414TIP3 OH286633 7.752 6.053 8.331 0.0545 0.3741 -0.2192 +10414TIP3 H186634 7.793 5.979 8.286 0.9153 0.1027 0.9564 +10414TIP3 H286635 7.660 6.027 8.341 0.4465 -0.7867 0.6353 +10415TIP3 OH286636 3.680 7.115 12.400 -0.3933 -0.0587 1.1663 +10415TIP3 H186637 3.651 7.182 12.462 0.2205 -0.0797 1.4926 +10415TIP3 H286638 3.600 7.077 12.365 -0.8937 3.0003 -1.4849 +10416TIP3 OH286639 11.316 9.813 14.820 -0.1868 -0.4162 0.2472 +10416TIP3 H186640 11.260 9.736 14.833 1.4549 -1.3402 2.7810 +10416TIP3 H286641 11.400 9.777 14.794 0.7526 0.3969 1.9609 +10417TIP3 OH286642 6.046 11.353 14.284 -0.0580 0.2458 0.9478 +10417TIP3 H186643 5.984 11.367 14.356 -0.9091 1.9907 -0.0697 +10417TIP3 H286644 6.026 11.266 14.252 -1.9384 0.7013 0.7388 +10418TIP3 OH286645 5.062 1.197 15.576 -0.2029 -0.1452 0.1696 +10418TIP3 H186646 5.056 1.284 15.536 0.3329 0.0752 0.5500 +10418TIP3 H286647 5.079 1.138 15.502 0.9337 0.2798 0.0606 +10419TIP3 OH286648 8.329 8.193 13.153 -0.5324 0.4182 0.0310 +10419TIP3 H186649 8.317 8.249 13.076 0.6342 1.8747 0.8390 +10419TIP3 H286650 8.248 8.143 13.160 -0.6969 0.3226 -2.0648 +10420TIP3 OH286651 7.794 3.947 9.338 0.2627 -0.4691 -0.9730 +10420TIP3 H186652 7.776 4.011 9.408 0.8487 -0.7150 -0.5964 +10420TIP3 H286653 7.889 3.942 9.334 0.2244 -1.9046 -0.4623 +10421TIP3 OH286654 0.899 11.032 9.605 -0.0182 -0.2226 -0.1184 +10421TIP3 H186655 0.904 11.092 9.679 -0.5051 -1.4666 0.9656 +10421TIP3 H286656 0.806 11.032 9.581 0.4242 1.8054 -2.1852 +10422TIP3 OH286657 10.525 10.887 9.875 -0.5727 -0.0537 0.4565 +10422TIP3 H186658 10.593 10.834 9.833 -1.3837 0.1943 -1.2659 +10422TIP3 H286659 10.494 10.833 9.948 -1.8664 -2.3648 -1.6302 +10423TIP3 OH286660 6.428 1.829 12.781 0.0307 0.0631 0.0209 +10423TIP3 H186661 6.432 1.765 12.710 1.3840 -0.3089 0.3968 +10423TIP3 H286662 6.518 1.857 12.793 -0.2326 0.4128 1.3302 +10424TIP3 OH286663 2.750 3.512 14.696 0.4397 0.0052 -0.4386 +10424TIP3 H186664 2.800 3.502 14.615 -0.2090 2.0927 -1.1638 +10424TIP3 H286665 2.660 3.527 14.667 0.1967 0.7882 0.6576 +10425TIP3 OH286666 11.613 2.743 12.346 -0.4739 -0.0810 0.3887 +10425TIP3 H186667 11.523 2.772 12.329 -0.5451 -0.9978 -0.9412 +10425TIP3 H286668 11.605 2.650 12.365 0.1516 -0.0666 0.7593 +10426TIP3 OH286669 10.623 7.919 14.425 -0.2003 -0.1902 0.8580 +10426TIP3 H186670 10.568 7.970 14.366 1.4786 0.7549 0.0134 +10426TIP3 H286671 10.667 7.856 14.368 -1.2976 -1.7667 1.7018 +10427TIP3 OH286672 2.123 1.548 15.643 -0.0967 -0.2102 -0.7011 +10427TIP3 H186673 2.169 1.570 15.724 1.5257 -0.7219 -1.4311 +10427TIP3 H286674 2.099 1.633 15.606 -1.2335 0.0202 0.4890 +10428TIP3 OH286675 5.182 5.698 10.668 -0.3674 -0.0350 -0.7736 +10428TIP3 H186676 5.174 5.794 10.668 0.3302 0.1320 2.1798 +10428TIP3 H286677 5.266 5.681 10.627 1.2319 0.9929 1.8240 +10429TIP3 OH286678 8.185 10.433 8.721 -0.7530 0.1074 -0.2054 +10429TIP3 H186679 8.216 10.494 8.655 0.8965 0.5624 0.9170 +10429TIP3 H286680 8.145 10.489 8.788 -0.1099 -0.1155 0.3737 +10430TIP3 OH286681 2.603 5.023 11.197 -0.5203 -0.2133 0.0721 +10430TIP3 H186682 2.694 5.032 11.168 0.2884 -1.6931 1.8785 +10430TIP3 H286683 2.602 4.938 11.242 -2.1900 0.8598 2.2076 +10431TIP3 OH286684 0.447 0.345 11.252 -0.1948 0.4282 -0.1916 +10431TIP3 H186685 0.523 0.337 11.309 0.6190 1.6365 -1.0573 +10431TIP3 H286686 0.379 0.292 11.295 0.5674 0.7913 1.5429 +10432TIP3 OH286687 3.794 6.323 14.465 0.0111 -0.5366 0.6703 +10432TIP3 H186688 3.752 6.248 14.423 -2.2212 0.8577 0.2113 +10432TIP3 H286689 3.882 6.325 14.429 -0.4704 -1.8905 -0.6823 +10433TIP3 OH286690 4.600 2.970 14.454 -0.3095 0.2532 0.1876 +10433TIP3 H186691 4.651 3.033 14.504 1.8849 -1.5122 0.3486 +10433TIP3 H286692 4.651 2.954 14.375 -0.2907 -1.9276 0.5684 +10434TIP3 OH286693 5.866 8.776 10.296 0.2618 0.7757 1.0851 +10434TIP3 H186694 5.834 8.695 10.335 0.5720 -0.9205 -1.8954 +10434TIP3 H286695 5.841 8.844 10.359 -1.8121 -1.3590 2.7742 +10435TIP3 OH286696 6.042 5.749 13.666 0.3705 -0.4469 -0.0270 +10435TIP3 H186697 6.021 5.680 13.729 2.2582 0.1795 1.4026 +10435TIP3 H286698 6.115 5.714 13.615 1.3959 0.4584 0.7644 +10436TIP3 OH286699 4.576 5.805 9.066 0.0008 0.2128 0.8412 +10436TIP3 H186700 4.532 5.742 9.009 0.2401 0.7010 0.0875 +10436TIP3 H286701 4.636 5.752 9.118 1.7218 -0.0274 -1.2189 +10437TIP3 OH286702 7.954 1.931 8.197 -0.4948 -0.2491 -0.1327 +10437TIP3 H186703 7.929 1.843 8.225 0.3644 -0.3041 0.5034 +10437TIP3 H286704 7.982 1.920 8.106 -1.8275 -0.3487 -0.5457 +10438TIP3 OH286705 8.318 11.207 13.116 0.2802 -0.4191 0.5665 +10438TIP3 H186706 8.291 11.122 13.082 1.6640 -0.6910 0.0848 +10438TIP3 H286707 8.350 11.189 13.204 2.5927 -0.8045 -0.2975 +10439TIP3 OH286708 9.724 4.943 15.674 -0.7240 0.0530 -0.4352 +10439TIP3 H186709 9.682 5.009 15.729 0.5371 1.2039 -0.8044 +10439TIP3 H286710 9.668 4.865 15.684 -0.9404 0.4156 1.8974 +10440TIP3 OH286711 10.931 10.842 10.595 0.2519 -0.0844 -0.0532 +10440TIP3 H186712 10.999 10.878 10.653 0.8208 0.1130 -0.8180 +10440TIP3 H286713 10.965 10.756 10.569 0.5306 0.2784 -0.9434 +10441TIP3 OH286714 2.075 6.948 12.039 -0.0261 -0.4744 -0.3124 +10441TIP3 H186715 2.029 6.905 11.967 -0.5574 1.4987 -1.2027 +10441TIP3 H286716 2.158 6.977 11.999 -1.1090 2.2891 -0.7316 +10442TIP3 OH286717 4.903 9.974 15.754 -0.0741 -0.0901 -0.2061 +10442TIP3 H186718 4.837 9.976 15.824 1.5276 0.0721 1.3587 +10442TIP3 H286719 4.986 9.957 15.799 1.0082 -0.1075 -2.0960 +10443TIP3 OH286720 1.810 4.421 11.319 0.0317 -0.0279 0.3725 +10443TIP3 H186721 1.816 4.517 11.321 1.0372 -0.0758 2.5446 +10443TIP3 H286722 1.897 4.393 11.291 -1.1242 -0.3521 -3.3808 +10444TIP3 OH286723 2.001 0.933 8.658 -0.2754 0.5399 0.1392 +10444TIP3 H186724 2.016 0.924 8.753 1.1790 1.3132 0.0117 +10444TIP3 H286725 1.925 0.877 8.641 0.0436 -0.4155 1.5955 +10445TIP3 OH286726 8.620 0.285 11.806 0.3824 0.3626 0.5802 +10445TIP3 H186727 8.617 0.349 11.878 1.0243 0.4782 0.5042 +10445TIP3 H286728 8.679 0.324 11.742 1.7730 -0.8627 1.0727 +10446TIP3 OH286729 3.483 4.612 14.350 0.0215 0.9507 0.3608 +10446TIP3 H186730 3.521 4.664 14.279 0.9669 0.0912 0.2235 +10446TIP3 H286731 3.510 4.522 14.332 -2.2292 0.2367 0.1510 +10447TIP3 OH286732 6.137 8.988 13.250 -0.0003 0.5262 -0.3478 +10447TIP3 H186733 6.103 8.953 13.168 -2.1635 -1.0569 1.1058 +10447TIP3 H286734 6.148 9.082 13.233 -1.3983 0.4299 -2.1336 +10448TIP3 OH286735 1.967 10.572 12.907 0.0461 0.3579 -0.1390 +10448TIP3 H186736 1.969 10.477 12.921 0.3628 0.3375 -0.3320 +10448TIP3 H286737 1.939 10.608 12.992 -1.2856 0.0179 -0.3995 +10449TIP3 OH286738 11.668 8.606 8.759 -0.2224 0.1856 -0.7543 +10449TIP3 H186739 11.702 8.524 8.725 2.6285 0.4870 1.0579 +10449TIP3 H286740 11.712 8.674 8.708 2.5461 0.5885 1.8832 +10450TIP3 OH286741 4.076 6.891 14.819 -0.0193 -0.2746 -0.4927 +10450TIP3 H186742 4.008 6.955 14.841 -1.0510 -1.2691 -0.6997 +10450TIP3 H286743 4.152 6.944 14.795 -0.2618 0.8545 1.0833 +10451TIP3 OH286744 9.088 5.155 12.905 0.3442 -0.0854 -0.0884 +10451TIP3 H186745 9.023 5.151 12.976 -0.8018 0.1358 -1.0847 +10451TIP3 H286746 9.121 5.245 12.909 1.2222 -0.4363 0.9448 +10452TIP3 OH286747 8.358 1.842 14.229 -0.2232 0.0346 -0.5428 +10452TIP3 H186748 8.391 1.753 14.218 1.1093 0.5435 -0.8017 +10452TIP3 H286749 8.309 1.839 14.311 1.8950 -0.3663 0.7704 +10453TIP3 OH286750 11.433 8.390 10.553 0.1353 0.5299 -0.1599 +10453TIP3 H186751 11.444 8.295 10.549 0.3844 0.5450 0.1303 +10453TIP3 H286752 11.356 8.408 10.499 -0.0936 0.1313 0.0354 +10454TIP3 OH286753 1.526 7.728 9.872 -0.3213 0.8734 -0.2622 +10454TIP3 H186754 1.535 7.677 9.953 3.1235 0.2038 -0.9028 +10454TIP3 H286755 1.492 7.665 9.808 2.1469 -0.2406 -0.5847 +10455TIP3 OH286756 11.595 9.628 7.613 0.5831 -0.1681 0.2961 +10455TIP3 H186757 11.524 9.689 7.592 1.6957 1.1838 0.3269 +10455TIP3 H286758 11.673 9.667 7.573 1.3388 -1.5851 0.3228 +10456TIP3 OH286759 10.058 1.356 10.003 0.1271 -0.1679 0.3075 +10456TIP3 H186760 10.098 1.443 10.006 0.8236 -0.3421 -1.9741 +10456TIP3 H286761 10.095 1.316 9.924 -2.7009 -1.2797 -0.5748 +10457TIP3 OH286762 9.055 9.139 9.186 -0.4222 -0.2983 0.4049 +10457TIP3 H186763 9.111 9.077 9.140 1.1732 0.8264 0.7562 +10457TIP3 H286764 8.994 9.084 9.236 -0.4994 -1.5378 -0.9984 +10458TIP3 OH286765 5.881 5.169 11.470 -0.4426 0.4368 0.2620 +10458TIP3 H186766 5.866 5.244 11.527 0.4950 0.2183 0.8123 +10458TIP3 H286767 5.857 5.200 11.382 0.1232 1.4433 0.4459 +10459TIP3 OH286768 4.221 0.196 7.761 0.5979 0.9716 -0.2610 +10459TIP3 H186769 4.135 0.236 7.777 -0.0390 -0.6239 0.4973 +10459TIP3 H286770 4.242 0.220 7.671 -1.1659 0.4925 -0.8349 +10460TIP3 OH286771 6.953 3.114 10.546 -0.2428 0.6949 0.0602 +10460TIP3 H186772 6.990 3.157 10.623 0.4835 -1.0439 0.7434 +10460TIP3 H286773 6.971 3.174 10.474 2.8581 0.5675 0.5655 +10461TIP3 OH286774 0.744 8.890 14.973 0.2671 0.0153 0.0540 +10461TIP3 H186775 0.773 8.886 15.064 -0.1571 -1.2221 0.1528 +10461TIP3 H286776 0.738 8.983 14.954 1.9918 0.3059 0.7561 +10462TIP3 OH286777 11.174 2.096 11.657 -0.0113 0.5404 0.1814 +10462TIP3 H186778 11.084 2.076 11.631 0.3183 -1.7446 0.6098 +10462TIP3 H286779 11.180 2.063 11.747 1.2398 0.7450 0.1818 +10463TIP3 OH286780 10.155 0.580 9.635 -0.0903 0.3866 -0.1024 +10463TIP3 H186781 10.104 0.648 9.590 2.0763 2.3755 0.2423 +10463TIP3 H286782 10.242 0.586 9.597 0.5203 -1.3226 0.9081 +10464TIP3 OH286783 1.820 7.103 11.983 0.3476 0.1860 -0.2251 +10464TIP3 H186784 1.850 7.169 12.046 0.9800 0.3081 -0.6534 +10464TIP3 H286785 1.892 7.040 11.978 1.0554 1.0905 -2.1254 +10465TIP3 OH286786 0.478 8.221 14.008 -0.2149 -0.2746 0.1779 +10465TIP3 H186787 0.467 8.139 14.055 -0.5776 -0.8831 -0.9614 +10465TIP3 H286788 0.550 8.265 14.055 -1.5085 -0.1890 2.1942 +10466TIP3 OH286789 6.508 11.313 11.138 -0.1444 0.1215 -0.0944 +10466TIP3 H186790 6.481 11.238 11.191 0.2092 0.2506 0.2725 +10466TIP3 H286791 6.578 11.354 11.189 -0.0825 0.4831 -0.4711 +10467TIP3 OH286792 0.827 8.348 10.796 0.3436 -0.5905 -0.0037 +10467TIP3 H186793 0.768 8.303 10.735 -2.0412 -0.0745 1.7755 +10467TIP3 H286794 0.876 8.278 10.839 0.4294 -1.0931 -0.9032 +10468TIP3 OH286795 8.600 0.432 14.043 -0.8239 -0.3990 -0.8476 +10468TIP3 H186796 8.653 0.485 14.102 1.0920 -1.3245 -1.6528 +10468TIP3 H286797 8.511 0.464 14.055 0.0312 1.8529 -0.1165 +10469TIP3 OH286798 5.386 11.005 9.012 -0.1501 0.3489 -0.0609 +10469TIP3 H186799 5.314 10.954 9.049 0.3883 0.0425 0.5751 +10469TIP3 H286800 5.362 11.017 8.920 0.6117 -2.6993 -0.7463 +10470TIP3 OH286801 4.805 3.378 13.679 -0.0134 0.5274 -0.0690 +10470TIP3 H186802 4.900 3.377 13.681 0.1782 -1.9395 -3.2944 +10470TIP3 H286803 4.782 3.471 13.672 1.8790 1.3705 2.9137 +10471TIP3 OH286804 4.793 6.187 9.349 -0.0296 -0.1708 -0.4576 +10471TIP3 H186805 4.806 6.229 9.434 -2.1286 -1.2493 0.4727 +10471TIP3 H286806 4.862 6.224 9.294 2.6956 -0.8917 2.1760 +10472TIP3 OH286807 8.725 1.063 9.749 -0.2566 -0.1656 -0.8274 +10472TIP3 H186808 8.792 1.046 9.683 -1.2850 2.6428 -2.7672 +10472TIP3 H286809 8.748 1.149 9.784 -1.9737 0.1619 -0.4375 +10473TIP3 OH286810 10.803 6.150 7.895 -0.2490 -0.8370 0.0773 +10473TIP3 H186811 10.840 6.062 7.897 -0.1463 -0.7901 1.6822 +10473TIP3 H286812 10.789 6.172 7.987 0.0614 0.9629 -0.2709 +10474TIP3 OH286813 7.160 5.542 10.760 0.2064 0.0735 0.1126 +10474TIP3 H186814 7.106 5.467 10.783 -2.0773 1.8150 0.8046 +10474TIP3 H286815 7.122 5.615 10.809 2.9848 1.5171 0.3124 +10475TIP3 OH286816 4.109 2.478 10.855 0.0403 0.4855 -0.2098 +10475TIP3 H186817 4.193 2.440 10.833 -0.7917 -1.1299 -0.7755 +10475TIP3 H286818 4.082 2.526 10.776 0.8835 1.9388 0.3461 +10476TIP3 OH286819 3.745 1.103 8.682 0.1729 0.0722 0.4078 +10476TIP3 H186820 3.785 1.181 8.644 0.7060 0.2388 1.2956 +10476TIP3 H286821 3.811 1.034 8.670 -0.6354 -0.4990 -1.1766 +10477TIP3 OH286822 6.829 11.134 13.489 -0.6502 0.6065 -0.2712 +10477TIP3 H186823 6.828 11.143 13.394 1.1180 0.8277 -0.2929 +10477TIP3 H286824 6.914 11.094 13.509 0.0385 2.7134 1.3659 +10478TIP3 OH286825 9.132 4.286 0.815 0.3020 -0.2559 -0.0812 +10478TIP3 H186826 9.074 4.355 0.783 -2.1486 -1.6538 1.0531 +10478TIP3 H286827 9.127 4.217 0.749 2.1927 0.2814 -0.8639 +10479TIP3 OH286828 8.507 1.557 15.852 -0.2813 0.2924 -0.1887 +10479TIP3 H186829 8.427 1.511 15.824 -0.2109 0.4417 -0.6552 +10479TIP3 H286830 8.544 1.591 15.770 -1.4191 2.9532 0.3226 +10480TIP3 OH286831 9.428 7.071 11.662 -0.2864 -0.3348 -0.6762 +10480TIP3 H186832 9.413 7.160 11.631 -0.8021 -0.1211 0.1439 +10480TIP3 H286833 9.510 7.044 11.619 0.6853 1.0725 0.1944 +10481TIP3 OH286834 1.755 9.536 13.548 -0.7715 0.3779 -0.2286 +10481TIP3 H186835 1.793 9.606 13.496 0.7228 -1.0438 -1.1799 +10481TIP3 H286836 1.819 9.521 13.618 -1.3632 0.3525 0.3201 +10482TIP3 OH286837 1.852 7.754 9.212 0.3354 -0.5335 0.2471 +10482TIP3 H186838 1.786 7.776 9.278 -0.2226 -0.0405 -0.4690 +10482TIP3 H286839 1.801 7.725 9.136 0.9373 -0.0918 -0.3337 +10483TIP3 OH286840 3.978 11.594 8.476 -0.0280 -0.1274 -0.1683 +10483TIP3 H186841 3.915 11.597 8.549 -0.9461 0.9921 -0.9615 +10483TIP3 H286842 4.060 11.567 8.517 -1.0563 -1.9063 0.8657 +10484TIP3 OH286843 3.900 0.830 11.705 0.4165 -0.0959 -0.1119 +10484TIP3 H186844 3.938 0.882 11.634 -0.4878 1.7333 0.7063 +10484TIP3 H286845 3.959 0.844 11.779 1.1520 -1.7062 -0.3528 +10485TIP3 OH286846 2.290 1.211 10.251 0.0010 0.3645 0.0992 +10485TIP3 H186847 2.255 1.293 10.216 0.3265 -0.0469 -1.2418 +10485TIP3 H286848 2.373 1.198 10.204 0.4717 -0.2038 1.0572 +10486TIP3 OH286849 3.686 4.344 14.018 0.3098 -0.3951 0.5598 +10486TIP3 H186850 3.777 4.373 14.011 0.2190 0.2991 1.8459 +10486TIP3 H286851 3.656 4.337 13.927 1.0136 1.4755 0.1215 +10487TIP3 OH286852 9.818 0.986 15.038 0.3070 0.1938 -0.2294 +10487TIP3 H186853 9.825 0.891 15.034 0.8668 0.2266 -0.1012 +10487TIP3 H286854 9.852 1.009 15.124 -0.0063 0.4976 -0.1835 +10488TIP3 OH286855 6.657 2.309 10.303 -0.3145 0.8784 -0.0818 +10488TIP3 H186856 6.693 2.395 10.284 -0.2685 1.2647 1.6061 +10488TIP3 H286857 6.645 2.268 10.218 1.3616 1.8540 -0.8197 +10489TIP3 OH286858 0.641 9.699 8.199 0.1301 0.5409 -0.0863 +10489TIP3 H186859 0.619 9.670 8.111 -0.0961 -2.0500 0.7321 +10489TIP3 H286860 0.731 9.730 8.193 -0.0809 0.9731 -1.3178 +10490TIP3 OH286861 2.866 4.696 12.154 -0.6329 0.5546 0.1307 +10490TIP3 H186862 2.876 4.641 12.077 0.4034 0.1190 0.5501 +10490TIP3 H286863 2.807 4.767 12.127 -1.4802 -0.4110 -0.6020 +10491TIP3 OH286864 9.985 8.355 13.483 0.0650 -0.4040 -0.2272 +10491TIP3 H186865 10.051 8.308 13.432 -0.0069 -1.1678 0.3654 +10491TIP3 H286866 9.942 8.287 13.535 0.7020 0.4329 1.4985 +10492TIP3 OH286867 9.982 7.209 14.752 0.2410 -0.4190 -0.0890 +10492TIP3 H186868 9.900 7.194 14.706 0.1371 1.4426 -0.5958 +10492TIP3 H286869 9.957 7.239 14.839 0.4200 -1.9032 0.4891 +10493TIP3 OH286870 4.117 3.585 10.141 0.1189 0.3099 -0.0703 +10493TIP3 H186871 4.064 3.658 10.111 0.2741 0.3511 -0.2447 +10493TIP3 H286872 4.083 3.509 10.094 -1.0427 -0.0138 1.2137 +10494TIP3 OH286873 2.761 4.420 14.782 0.9041 -0.1030 0.3449 +10494TIP3 H186874 2.760 4.514 14.797 1.1464 0.1055 -0.8224 +10494TIP3 H286875 2.822 4.408 14.709 -1.2084 -0.8531 -1.4100 +10495TIP3 OH286876 2.308 11.460 11.775 -0.1477 0.2073 0.4096 +10495TIP3 H186877 2.216 11.462 11.798 -0.3396 -0.2943 -0.2885 +10495TIP3 H286878 2.353 11.443 11.858 -0.8264 -1.7496 0.4285 +10496TIP3 OH286879 4.074 2.613 15.042 0.0438 0.0229 -0.1526 +10496TIP3 H186880 4.139 2.658 14.988 -1.4942 3.4056 0.5737 +10496TIP3 H286881 3.999 2.672 15.044 -1.0818 -1.2550 3.3233 +10497TIP3 OH286882 0.601 2.414 11.292 -0.0270 -0.4522 -0.4498 +10497TIP3 H186883 0.640 2.453 11.371 -1.3990 1.6990 -0.7576 +10497TIP3 H286884 0.518 2.377 11.321 0.5346 -1.8257 -0.4835 +10498TIP3 OH286885 3.303 7.423 14.500 -0.6778 -0.6616 -0.4488 +10498TIP3 H186886 3.355 7.502 14.484 -2.2300 0.2260 -1.4001 +10498TIP3 H286887 3.272 7.432 14.590 0.7529 -1.2058 0.1308 +10499TIP3 OH286888 0.658 1.069 11.565 -0.0954 0.3531 0.3418 +10499TIP3 H186889 0.644 0.997 11.504 0.8173 -0.9524 1.5998 +10499TIP3 H286890 0.587 1.131 11.547 0.3827 0.2465 -2.3025 +10500TIP3 OH286891 9.630 9.323 9.988 -0.2236 -0.5486 -0.6659 +10500TIP3 H186892 9.702 9.337 10.049 -0.6311 -0.4457 -0.2058 +10500TIP3 H286893 9.569 9.395 10.006 -0.6359 -0.8662 -0.7702 +10501TIP3 OH286894 9.200 3.544 10.191 -0.1904 0.0068 -0.0995 +10501TIP3 H186895 9.104 3.553 10.186 -0.0100 1.7402 -1.2692 +10501TIP3 H286896 9.214 3.484 10.264 -2.1587 -0.0221 0.3231 +10502TIP3 OH286897 1.609 4.199 14.845 -0.0213 0.3527 0.4598 +10502TIP3 H186898 1.531 4.162 14.802 0.2007 0.4061 0.0049 +10502TIP3 H286899 1.630 4.135 14.913 0.1884 -0.2352 -0.1335 +10503TIP3 OH286900 6.907 1.008 12.825 -0.2612 -0.0229 -0.0282 +10503TIP3 H186901 6.994 1.047 12.817 -0.9131 1.8351 1.2932 +10503TIP3 H286902 6.924 0.918 12.851 1.2703 -0.1717 -1.3372 +10504TIP3 OH286903 1.051 5.732 10.868 0.2903 -0.4789 0.4479 +10504TIP3 H186904 1.072 5.818 10.903 -2.0100 0.9448 -1.3810 +10504TIP3 H286905 0.962 5.740 10.834 0.5694 -3.0912 -1.2859 +10505TIP3 OH286906 10.321 8.059 13.545 -0.3335 -0.0809 0.0633 +10505TIP3 H186907 10.395 8.001 13.526 0.6980 0.7280 1.4028 +10505TIP3 H286908 10.268 8.011 13.609 0.3371 0.2829 0.9121 +10506TIP3 OH286909 2.935 5.814 11.537 0.1061 0.3142 -0.4397 +10506TIP3 H186910 2.945 5.863 11.619 1.8028 1.4375 -1.2435 +10506TIP3 H286911 2.857 5.852 11.497 0.0214 0.6766 0.0511 +10507TIP3 OH286912 11.309 4.359 11.503 0.7941 -0.3741 -0.0869 +10507TIP3 H186913 11.322 4.453 11.502 0.4300 -0.2630 1.5524 +10507TIP3 H286914 11.215 4.347 11.489 0.7543 -0.4552 0.2419 +10508TIP3 OH286915 2.036 11.381 10.328 -0.2668 0.7792 0.2080 +10508TIP3 H186916 2.032 11.337 10.412 0.6001 1.2342 0.4980 +10508TIP3 H286917 1.948 11.418 10.315 -1.1724 -1.4040 -0.2693 +10509TIP3 OH286918 7.741 9.566 15.000 0.5270 0.2625 0.8988 +10509TIP3 H186919 7.720 9.523 15.083 -0.7679 -1.7110 -0.3852 +10509TIP3 H286920 7.751 9.659 15.024 1.5280 -0.3955 3.4431 +10510TIP3 OH286921 6.703 8.687 8.833 -0.6801 0.4796 -0.0229 +10510TIP3 H186922 6.725 8.625 8.763 -0.9441 -1.1880 1.3232 +10510TIP3 H286923 6.609 8.702 8.823 -1.1037 -1.2068 1.0423 +10511TIP3 OH286924 9.098 3.525 12.972 -0.2908 -0.5487 -0.1102 +10511TIP3 H186925 9.128 3.478 12.894 0.1994 -1.8301 0.8091 +10511TIP3 H286926 9.081 3.456 13.036 -0.9685 0.4569 0.8259 +10512TIP3 OH286927 10.215 8.031 12.287 -0.0087 -0.4121 -0.7017 +10512TIP3 H186928 10.220 7.944 12.248 1.3566 -0.8377 0.3512 +10512TIP3 H286929 10.290 8.036 12.346 -1.4359 0.5423 1.1821 +10513TIP3 OH286930 11.129 6.221 9.038 -0.4215 -0.3593 0.2252 +10513TIP3 H186931 11.104 6.161 8.968 1.4613 0.0053 -0.8247 +10513TIP3 H286932 11.212 6.188 9.070 0.2985 1.2321 0.1143 +10514TIP3 OH286933 5.335 8.048 7.776 0.0122 -0.2637 -0.1684 +10514TIP3 H186934 5.268 8.015 7.835 -0.0032 -1.9187 -1.0555 +10514TIP3 H286935 5.302 8.133 7.747 0.8093 1.4645 3.4344 +10515TIP3 OH286936 7.555 5.855 9.333 -0.5382 -0.0348 -0.4820 +10515TIP3 H186937 7.631 5.833 9.279 0.8865 -2.6866 2.2935 +10515TIP3 H286938 7.563 5.949 9.348 0.9823 0.1223 -1.9542 +10516TIP3 OH286939 1.002 9.335 13.070 -0.1072 0.0010 -0.1664 +10516TIP3 H186940 1.038 9.322 13.158 -1.1964 0.1900 0.3153 +10516TIP3 H286941 0.966 9.249 13.047 1.6783 -0.5438 -1.1586 +10517TIP3 OH286942 2.909 1.344 8.670 -0.3087 0.8844 0.5014 +10517TIP3 H186943 2.821 1.307 8.674 0.4065 -0.8315 1.8605 +10517TIP3 H286944 2.948 1.305 8.593 0.1722 -0.6715 1.4856 +10518TIP3 OH286945 11.226 1.584 10.802 0.0625 -0.3749 0.0294 +10518TIP3 H186946 11.214 1.553 10.712 0.5809 -1.4834 0.3240 +10518TIP3 H286947 11.286 1.520 10.841 0.3878 0.4867 0.9599 +10519TIP3 OH286948 9.405 3.238 9.393 -0.2673 0.2871 0.4792 +10519TIP3 H186949 9.485 3.275 9.358 -0.9998 1.1410 -0.3540 +10519TIP3 H286950 9.353 3.314 9.421 -0.3379 -0.3001 2.0668 +10520TIP3 OH286951 6.794 5.253 9.732 -0.4794 -0.3515 0.0517 +10520TIP3 H186952 6.726 5.191 9.704 1.6835 -3.0491 0.3046 +10520TIP3 H286953 6.829 5.287 9.650 -0.7602 -0.5610 -0.1607 +10521TIP3 OH286954 0.378 0.105 10.250 0.0135 0.1696 0.0430 +10521TIP3 H186955 0.461 0.144 10.276 0.0752 -0.9869 1.7436 +10521TIP3 H286956 0.311 0.165 10.281 0.1590 1.5054 -2.0215 +10522TIP3 OH286957 0.581 5.049 9.443 0.6162 0.0858 0.1641 +10522TIP3 H186958 0.517 5.116 9.419 -0.7684 -0.8069 1.1933 +10522TIP3 H286959 0.600 5.065 9.535 1.8862 0.3085 -0.1132 +10523TIP3 OH286960 2.688 11.494 9.206 -0.3220 0.1141 0.0164 +10523TIP3 H186961 2.698 11.580 9.246 0.7220 -0.8100 1.8430 +10523TIP3 H286962 2.622 11.508 9.137 1.1370 2.7453 -1.0066 +10524TIP3 OH286963 3.217 8.079 8.957 0.1156 0.2456 -0.3252 +10524TIP3 H186964 3.291 8.138 8.971 -0.8502 1.6028 -0.6409 +10524TIP3 H286965 3.221 8.016 9.029 0.7034 1.2238 0.5213 +10525TIP3 OH286966 1.379 3.727 7.773 -0.4522 0.0837 0.0705 +10525TIP3 H186967 1.423 3.655 7.727 -0.3342 0.3675 -0.2666 +10525TIP3 H286968 1.308 3.685 7.821 -0.5982 -0.2109 -0.4029 +10526TIP3 OH286969 0.965 8.974 9.692 0.3933 -0.3692 -0.3702 +10526TIP3 H186970 0.985 9.068 9.690 3.1889 -0.8972 -1.8860 +10526TIP3 H286971 1.020 8.939 9.762 -1.7645 -0.7570 1.2448 +10527TIP3 OH286972 8.709 8.921 12.402 -0.3788 0.3180 0.1359 +10527TIP3 H186973 8.631 8.881 12.439 0.0042 -0.1489 0.4539 +10527TIP3 H286974 8.775 8.915 12.472 0.2056 -0.1269 -0.4344 +10528TIP3 OH286975 0.151 4.080 12.265 0.2736 -0.6755 -0.1816 +10528TIP3 H186976 0.198 4.141 12.322 -0.2300 0.7369 -1.2144 +10528TIP3 H286977 0.058 4.101 12.279 -0.0614 -2.7324 1.0756 +10529TIP3 OH286978 7.631 8.943 10.380 -0.3510 -0.3154 -0.3255 +10529TIP3 H186979 7.652 9.004 10.310 -1.4443 0.9161 0.3653 +10529TIP3 H286980 7.547 8.906 10.355 0.1552 -1.3204 -0.5815 +10530TIP3 OH286981 1.454 10.250 9.743 -0.2499 0.0562 0.1331 +10530TIP3 H186982 1.548 10.234 9.750 -0.0035 1.4312 0.3352 +10530TIP3 H286983 1.418 10.170 9.707 1.1257 -0.1630 -0.8085 +10531TIP3 OH286984 5.783 8.457 12.123 0.4885 0.0462 0.4047 +10531TIP3 H186985 5.853 8.394 12.113 0.2528 -0.3647 1.2302 +10531TIP3 H286986 5.819 8.524 12.181 0.7917 0.7755 -0.5905 +10532TIP3 OH286987 4.995 9.108 9.076 -0.0369 -0.0496 -0.3451 +10532TIP3 H186988 4.959 9.172 9.015 0.4784 0.5996 0.0160 +10532TIP3 H286989 5.052 9.159 9.134 0.9253 -0.9330 -0.4729 +10533TIP3 OH286990 4.966 6.168 8.701 0.9284 0.0086 -0.4970 +10533TIP3 H186991 4.937 6.090 8.747 0.7889 -0.9863 -2.1883 +10533TIP3 H286992 5.048 6.193 8.744 1.4192 -1.5699 -0.4633 +10534TIP3 OH286993 6.568 2.015 8.192 0.4317 0.5127 0.3898 +10534TIP3 H186994 6.540 1.932 8.230 0.1980 0.6954 0.6238 +10534TIP3 H286995 6.522 2.021 8.109 1.3610 -0.1453 -0.1909 +10535TIP3 OH286996 5.748 1.559 14.619 -0.5513 0.0672 -0.2846 +10535TIP3 H186997 5.726 1.570 14.712 0.5762 1.6919 -0.1735 +10535TIP3 H286998 5.677 1.505 14.584 -0.4611 -1.4759 1.7254 +10536TIP3 OH286999 11.449 7.310 11.568 0.2790 0.6415 -0.4552 +10536TIP3 H187000 11.515 7.253 11.529 1.5525 0.6423 1.5480 +10536TIP3 H287001 11.489 7.397 11.567 -0.7935 1.1523 -1.5792 +10537TIP3 OH287002 10.993 3.988 14.633 0.0056 0.6379 0.0979 +10537TIP3 H187003 11.045 4.035 14.698 0.0337 0.8838 -0.1011 +10537TIP3 H287004 11.047 3.912 14.611 0.3674 0.9864 -0.2399 +10538TIP3 OH287005 11.449 0.474 8.440 0.7955 0.1154 -0.2208 +10538TIP3 H187006 11.515 0.541 8.423 0.6774 0.7194 1.5406 +10538TIP3 H287007 11.428 0.484 8.533 -1.3484 -0.4437 -0.6031 +10539TIP3 OH287008 9.785 9.423 9.043 -0.2519 0.7435 -0.2990 +10539TIP3 H187009 9.845 9.352 9.018 -0.1870 0.4092 0.7476 +10539TIP3 H287010 9.837 9.503 9.035 -0.2456 0.6599 -1.2288 +10540TIP3 OH287011 4.900 5.875 15.024 -0.1704 -0.2403 -0.5227 +10540TIP3 H187012 4.884 5.820 14.947 1.0262 0.3699 -1.2241 +10540TIP3 H287013 4.946 5.817 15.086 -0.4293 -0.5017 -0.5693 +10541TIP3 OH287014 10.004 2.440 15.482 -0.1137 -0.2000 -0.3580 +10541TIP3 H187015 9.932 2.394 15.438 -0.7185 -0.0160 0.4080 +10541TIP3 H287016 10.075 2.376 15.486 -0.9225 -1.0727 0.6366 +10542TIP3 OH287017 -0.023 8.141 13.076 -0.4483 -0.0395 -0.0352 +10542TIP3 H187018 0.025 8.221 13.057 -1.2022 0.8453 1.5309 +10542TIP3 H287019 0.022 8.103 13.151 -0.0786 -1.1369 -0.7817 +10543TIP3 OH287020 10.001 3.327 11.907 0.4242 0.5568 -0.2700 +10543TIP3 H187021 10.073 3.278 11.866 -0.1959 -0.1366 -0.5501 +10543TIP3 H287022 9.993 3.406 11.853 0.5906 0.3589 -0.5910 +10544TIP3 OH287023 9.126 7.093 9.794 0.5200 0.2272 0.2085 +10544TIP3 H187024 9.181 7.021 9.762 -2.6608 -1.5030 -2.0295 +10544TIP3 H287025 9.118 7.152 9.720 -0.6444 0.3751 0.4270 +10545TIP3 OH287026 3.034 6.125 14.489 -0.4320 -0.0454 0.6021 +10545TIP3 H187027 3.031 6.029 14.498 -0.5339 -0.1677 -0.5010 +10545TIP3 H287028 2.943 6.150 14.475 -0.1365 -0.1726 -2.1395 +10546TIP3 OH287029 6.189 0.500 8.255 -0.1326 0.1094 -0.3314 +10546TIP3 H187030 6.173 0.569 8.190 0.4654 -0.3981 -1.0417 +10546TIP3 H287031 6.262 0.532 8.307 -0.7556 0.6161 0.2453 +10547TIP3 OH287032 5.664 3.667 9.804 0.0492 -0.6108 -0.0923 +10547TIP3 H187033 5.716 3.724 9.747 -0.8644 0.0287 -0.3173 +10547TIP3 H287034 5.583 3.651 9.754 -0.5128 -0.5358 0.7768 +10548TIP3 OH287035 6.561 11.100 13.014 0.1118 -0.3144 0.5179 +10548TIP3 H187036 6.507 11.036 12.969 0.9248 -1.2658 0.8647 +10548TIP3 H287037 6.586 11.162 12.946 1.4305 -1.7987 -0.4208 +10549TIP3 OH287038 10.070 4.991 7.672 -0.1907 -0.6914 -0.4875 +10549TIP3 H187039 10.099 5.080 7.651 -0.5149 -0.6566 -0.7886 +10549TIP3 H287040 10.113 4.971 7.755 0.1335 -0.3707 -0.5764 +10550TIP3 OH287041 5.913 11.414 13.044 0.2095 -0.1617 0.0616 +10550TIP3 H187042 5.919 11.369 12.960 1.0885 0.7056 -0.3516 +10550TIP3 H287043 5.823 11.444 13.049 0.2850 0.2099 -0.7934 +10551TIP3 OH287044 7.360 2.704 12.951 0.1312 0.5541 0.1490 +10551TIP3 H187045 7.306 2.779 12.976 -0.5686 -0.2502 1.1134 +10551TIP3 H287046 7.437 2.710 13.008 -0.8588 -0.5474 1.6809 +10552TIP3 OH287047 5.403 3.647 11.784 -0.1729 0.2775 -0.0879 +10552TIP3 H187048 5.362 3.682 11.705 -2.3392 -1.0925 0.3238 +10552TIP3 H287049 5.493 3.627 11.758 -0.5498 0.7809 -1.9176 +10553TIP3 OH287050 9.322 4.012 8.730 1.1847 -0.3070 -0.3465 +10553TIP3 H187051 9.374 4.093 8.734 0.2056 0.2889 1.4435 +10553TIP3 H287052 9.245 4.035 8.679 0.7217 0.0230 0.4866 +10554TIP3 OH287053 0.565 3.888 9.846 -0.4260 -0.0848 0.3494 +10554TIP3 H187054 0.488 3.928 9.805 -0.6169 0.8488 1.5426 +10554TIP3 H287055 0.583 3.811 9.793 -2.0541 -0.2072 -0.0921 +10555TIP3 OH287056 4.042 0.072 15.830 0.5397 0.1632 -0.0115 +10555TIP3 H187057 3.985 0.015 15.880 -1.1128 0.8415 -1.0511 +10555TIP3 H287058 3.992 0.094 15.751 2.7775 -0.3603 -1.6931 +10556TIP3 OH287059 3.163 7.403 8.781 -0.0063 0.7028 -0.3044 +10556TIP3 H187060 3.217 7.348 8.838 -1.4033 0.2601 0.6329 +10556TIP3 H287061 3.212 7.407 8.699 0.4827 -1.4108 -0.1763 +10557TIP3 OH287062 4.392 4.367 11.523 0.1061 -0.2293 -0.2340 +10557TIP3 H187063 4.309 4.415 11.527 0.5912 0.9524 -2.4665 +10557TIP3 H287064 4.447 4.409 11.588 -0.3634 0.4719 -0.2785 +10558TIP3 OH287065 11.256 1.773 8.926 -0.3292 -0.0512 0.8028 +10558TIP3 H187066 11.210 1.855 8.912 0.9574 0.7094 0.8319 +10558TIP3 H287067 11.228 1.742 9.012 -0.0385 0.9024 1.2462 +10559TIP3 OH287068 6.754 10.738 12.714 0.1253 0.0234 -0.1276 +10559TIP3 H187069 6.726 10.829 12.724 -1.6116 -0.5586 0.6272 +10559TIP3 H287070 6.716 10.692 12.789 -1.4922 -1.8648 -1.9533 +10560TIP3 OH287071 4.839 8.480 14.841 0.1682 0.7440 0.5033 +10560TIP3 H187072 4.778 8.409 14.819 0.5153 0.0137 1.7758 +10560TIP3 H287073 4.802 8.520 14.920 0.8823 0.8507 0.7907 +10561TIP3 OH287074 7.266 10.502 11.279 -0.0067 0.1847 0.2053 +10561TIP3 H187075 7.245 10.592 11.255 2.5239 0.8008 -0.0544 +10561TIP3 H287076 7.328 10.473 11.212 -0.7782 -1.7798 0.2853 +10562TIP3 OH287077 3.061 1.256 11.637 0.0539 0.5149 0.8971 +10562TIP3 H187078 3.015 1.183 11.678 -1.4348 1.3976 0.8721 +10562TIP3 H287079 3.017 1.269 11.554 2.3021 -0.5013 -0.5441 +10563TIP3 OH287080 6.459 2.872 12.002 0.1221 -0.1819 0.1015 +10563TIP3 H187081 6.518 2.943 11.976 0.9754 -0.6996 0.5924 +10563TIP3 H287082 6.435 2.830 11.919 0.5316 -0.0347 -0.0974 +10564TIP3 OH287083 1.405 5.879 12.904 0.1741 0.4570 -1.0365 +10564TIP3 H187084 1.332 5.934 12.933 0.0361 -1.1441 2.0763 +10564TIP3 H287085 1.483 5.922 12.937 0.1677 -0.4457 0.2288 +10565TIP3 OH287086 10.624 4.230 8.035 0.3370 0.1952 -0.2063 +10565TIP3 H187087 10.563 4.207 7.964 -0.9393 2.2221 0.1444 +10565TIP3 H287088 10.588 4.186 8.112 0.7696 -0.6409 -0.4698 +10566TIP3 OH287089 10.897 1.771 10.284 -0.2228 -0.2215 0.3578 +10566TIP3 H187090 10.962 1.829 10.324 1.5845 -1.0307 -1.2333 +10566TIP3 H287091 10.891 1.697 10.344 -1.3689 0.8265 1.6070 +10567TIP3 OH287092 11.127 0.438 10.661 -0.1703 -0.1375 -0.2654 +10567TIP3 H187093 11.144 0.426 10.755 -1.7310 -1.1738 -0.0761 +10567TIP3 H287094 11.192 0.502 10.633 0.3658 0.1581 1.5188 +10568TIP3 OH287095 5.723 11.637 17.789 -0.0564 -0.2115 -0.3568 +10568TIP3 H187096 5.742 11.545 17.811 -1.4617 -0.8595 -1.6689 +10568TIP3 H287097 5.691 11.674 17.871 -2.2688 -1.7393 -0.4320 +10569TIP3 OH287098 2.418 8.172 9.262 -0.2691 -0.2792 -0.4205 +10569TIP3 H187099 2.362 8.144 9.189 -0.2175 -1.1366 -0.1312 +10569TIP3 H287100 2.383 8.127 9.339 -0.1554 0.4137 0.0465 +10570TIP3 OH287101 7.821 6.629 9.414 0.1642 -0.0581 0.4929 +10570TIP3 H187102 7.813 6.666 9.326 -0.5975 -0.4853 0.3734 +10570TIP3 H287103 7.905 6.584 9.413 -0.0993 -0.5638 -0.2191 +10571TIP3 OH287104 11.664 11.249 8.360 -0.5048 0.6813 0.0458 +10571TIP3 H187105 11.642 11.263 8.267 -2.5724 -1.2801 0.1451 +10571TIP3 H287106 11.584 11.273 8.407 0.0694 0.3593 1.2201 +10572TIP3 OH287107 5.724 2.553 11.310 0.1781 0.1492 0.2404 +10572TIP3 H187108 5.750 2.462 11.293 0.3118 0.1314 0.5405 +10572TIP3 H287109 5.662 2.547 11.382 0.6638 0.3562 0.6751 +10573TIP3 OH287110 9.122 3.192 7.825 -0.2337 -0.0012 0.3176 +10573TIP3 H187111 9.098 3.249 7.752 0.1953 -0.0158 0.1634 +10573TIP3 H287112 9.052 3.127 7.828 0.8459 -1.3260 -1.4864 +10574TIP3 OH287113 1.620 2.266 9.824 0.1186 0.4480 -0.3545 +10574TIP3 H187114 1.690 2.331 9.831 0.2515 0.1217 2.4963 +10574TIP3 H287115 1.588 2.275 9.734 2.6946 1.7379 -1.2411 +10575TIP3 OH287116 3.479 0.922 10.932 -0.2031 -0.2754 0.6851 +10575TIP3 H187117 3.402 0.932 10.988 -0.0796 2.3189 0.4873 +10575TIP3 H287118 3.540 0.990 10.962 0.1659 0.7172 -2.0813 +10576TIP3 OH287119 5.488 6.440 11.795 0.0971 0.2384 0.3204 +10576TIP3 H187120 5.395 6.448 11.774 0.1853 0.4697 -0.0038 +10576TIP3 H287121 5.524 6.385 11.725 0.4750 1.3660 -0.4052 +10577TIP3 OH287122 10.231 0.608 8.882 0.4455 0.4446 -0.2011 +10577TIP3 H187123 10.139 0.626 8.862 0.2189 0.3068 0.6679 +10577TIP3 H287124 10.280 0.670 8.828 -0.1947 1.1975 0.0624 +10578TIP3 OH287125 3.751 2.853 12.458 0.6285 -0.6853 -0.2886 +10578TIP3 H187126 3.766 2.935 12.506 -0.5217 -0.4112 -0.3744 +10578TIP3 H287127 3.775 2.785 12.520 1.0428 -0.2950 -0.0103 +10579TIP3 OH287128 8.166 2.082 10.620 0.1760 -0.7824 0.5045 +10579TIP3 H187129 8.234 2.020 10.594 1.1364 -0.4537 2.1048 +10579TIP3 H287130 8.194 2.165 10.581 1.0493 -0.5149 1.6647 +10580TIP3 OH287131 11.511 8.786 9.271 0.1687 -0.0064 0.0223 +10580TIP3 H187132 11.464 8.708 9.243 0.4720 0.5016 -2.0791 +10580TIP3 H287133 11.556 8.759 9.351 -0.9861 -1.4986 0.2079 +10581TIP3 OH287134 9.064 9.554 11.461 -0.1450 0.0824 -0.5157 +10581TIP3 H187135 9.092 9.636 11.502 1.6680 -0.0298 -1.4327 +10581TIP3 H287136 9.073 9.488 11.530 -1.2279 0.5615 0.1082 +10582TIP3 OH287137 10.702 7.929 11.202 -0.2605 0.7174 0.3213 +10582TIP3 H187138 10.767 7.873 11.244 -1.9172 -1.0986 0.6412 +10582TIP3 H287139 10.670 7.986 11.271 0.6521 1.3150 0.2627 +10583TIP3 OH287140 7.741 10.133 14.806 0.0728 0.1974 0.4644 +10583TIP3 H187141 7.664 10.092 14.767 -0.0096 -0.4270 1.2593 +10583TIP3 H287142 7.705 10.207 14.855 0.1160 0.6303 -0.1448 +10584TIP3 OH287143 3.770 11.373 15.293 0.1622 -0.5199 -0.7183 +10584TIP3 H187144 3.827 11.308 15.334 -0.1428 0.0375 0.6683 +10584TIP3 H287145 3.789 11.455 15.340 -2.7389 -0.6024 0.8264 +10585TIP3 OH287146 6.047 7.590 10.029 -0.2094 0.3307 -0.3475 +10585TIP3 H187147 6.084 7.502 10.030 -0.3883 -0.0148 -5.0324 +10585TIP3 H287148 6.123 7.648 10.037 0.0977 -0.2182 0.9506 +10586TIP3 OH287149 7.008 8.058 11.171 0.2817 -0.3061 -0.3061 +10586TIP3 H187150 7.020 8.062 11.076 0.3079 -2.1573 -0.4045 +10586TIP3 H287151 6.917 8.086 11.185 -0.0381 -0.9782 -0.9857 +10587TIP3 OH287152 1.771 3.814 9.748 -0.3569 -0.1409 0.4726 +10587TIP3 H187153 1.806 3.886 9.696 -2.7748 -1.3241 -3.1196 +10587TIP3 H287154 1.845 3.754 9.758 0.3824 0.4697 -1.0283 +10588TIP3 OH287155 11.621 6.950 13.209 0.0395 -0.2938 0.0667 +10588TIP3 H187156 11.711 6.974 13.233 0.0310 0.1613 -0.3243 +10588TIP3 H287157 11.631 6.896 13.131 -0.0035 -0.6259 0.2910 +10589TIP3 OH287158 5.792 10.175 12.349 -0.1937 0.2787 0.1417 +10589TIP3 H187159 5.847 10.144 12.276 -0.3484 -0.7751 0.4529 +10589TIP3 H287160 5.720 10.222 12.307 -0.4851 -0.6434 -0.4301 +10590TIP3 OH287161 11.497 10.022 14.841 -0.0384 -0.5012 -0.2559 +10590TIP3 H187162 11.411 9.980 14.845 0.5731 -1.8215 -0.0789 +10590TIP3 H287163 11.537 9.987 14.761 0.1073 0.5827 -0.6716 +10591TIP3 OH287164 6.092 11.419 8.390 -0.5268 -0.7022 0.3988 +10591TIP3 H187165 6.071 11.494 8.446 1.4869 0.8123 -0.7537 +10591TIP3 H287166 6.056 11.442 8.304 0.1052 -1.0286 0.0349 +10592TIP3 OH287167 7.050 6.550 14.635 -0.4711 0.4486 0.6701 +10592TIP3 H187168 7.012 6.619 14.580 -1.5306 -2.3281 -2.4880 +10592TIP3 H287169 7.143 6.568 14.636 -0.4676 0.9570 -1.7538 +10593TIP3 OH287170 7.857 11.470 18.062 -0.0106 0.1675 0.0915 +10593TIP3 H187171 7.871 11.564 18.072 1.7403 0.1939 -1.8727 +10593TIP3 H287172 7.910 11.430 18.130 -1.4839 0.5397 1.5487 +10594TIP3 OH287173 11.384 6.743 10.049 0.0141 -0.0810 -0.0840 +10594TIP3 H187174 11.340 6.745 9.964 1.2840 -0.3238 -0.7658 +10594TIP3 H287175 11.329 6.688 10.103 -0.3429 -0.6637 -1.0232 +10595TIP3 OH287176 3.335 9.554 13.425 0.2832 0.3288 0.4294 +10595TIP3 H187177 3.308 9.646 13.420 -2.1777 -0.3988 -0.7503 +10595TIP3 H287178 3.320 9.530 13.517 0.6295 0.9985 0.6674 +10596TIP3 OH287179 11.521 9.243 12.750 -0.0133 0.0351 -0.1451 +10596TIP3 H187180 11.596 9.226 12.807 -0.0279 -0.5761 -0.3031 +10596TIP3 H287181 11.459 9.290 12.805 0.5495 0.6870 -0.0531 +10597TIP3 OH287182 2.513 7.271 12.848 -0.5939 -0.1913 -0.1902 +10597TIP3 H187183 2.578 7.250 12.781 -0.5478 -3.0247 0.6339 +10597TIP3 H287184 2.524 7.365 12.862 0.1176 0.3199 -3.3289 +10598TIP3 OH287185 1.877 6.326 14.821 -0.3510 -0.3965 0.1527 +10598TIP3 H187186 1.934 6.361 14.753 -1.5718 0.5450 -0.4312 +10598TIP3 H287187 1.887 6.387 14.894 -1.6778 0.6524 -0.4852 +10599TIP3 OH287188 3.770 11.576 14.404 0.4575 -0.0030 -0.3219 +10599TIP3 H187189 3.712 11.500 14.401 -0.6480 0.7766 0.6794 +10599TIP3 H287190 3.713 11.650 14.422 1.6988 0.8608 0.2345 +10600TIP3 OH287191 8.996 10.994 16.373 0.5777 -0.1934 -0.1358 +10600TIP3 H187192 9.087 11.018 16.354 0.2668 1.7714 0.5796 +10600TIP3 H287193 8.945 11.069 16.342 -0.6035 -0.3581 1.3195 +10601TIP3 OH287194 8.508 11.312 12.932 0.0455 0.5477 0.1791 +10601TIP3 H187195 8.597 11.281 12.951 -0.2585 -1.3819 -1.2399 +10601TIP3 H287196 8.460 11.298 13.014 0.9110 1.1672 0.8116 +10602TIP3 OH287197 2.042 4.040 11.975 -0.5912 -0.2624 0.5687 +10602TIP3 H187198 2.066 3.948 11.962 1.4765 -0.0913 2.4201 +10602TIP3 H287199 2.115 4.089 11.938 -1.2784 0.6006 0.3435 +10603TIP3 OH287200 9.433 6.846 9.343 0.2880 -0.5583 -0.5568 +10603TIP3 H187201 9.398 6.770 9.388 0.4429 -1.5229 -1.9933 +10603TIP3 H287202 9.360 6.880 9.292 -0.1500 1.0936 1.0636 +10604TIP3 OH287203 9.230 7.684 8.429 0.4054 -0.0835 -0.0225 +10604TIP3 H187204 9.321 7.654 8.428 0.3383 -0.2941 -2.0585 +10604TIP3 H287205 9.227 7.745 8.503 1.6855 -1.5350 1.3032 +10605TIP3 OH287206 0.913 2.015 11.075 0.4168 0.3234 1.0487 +10605TIP3 H187207 0.935 1.994 11.166 -0.3088 0.9772 1.3922 +10605TIP3 H287208 0.928 2.110 11.068 0.9613 0.1922 0.3366 +10606TIP3 OH287209 7.371 0.039 14.001 -0.1413 -0.3401 0.4696 +10606TIP3 H187210 7.399 -0.042 14.044 -1.2585 -1.5870 -1.0233 +10606TIP3 H287211 7.435 0.052 13.931 1.4071 1.4283 2.1101 +10607TIP3 OH287212 0.141 4.550 14.201 -0.3576 0.2258 -0.6339 +10607TIP3 H187213 0.107 4.463 14.179 1.2479 -1.0942 1.6521 +10607TIP3 H287214 0.207 4.567 14.134 1.0735 -1.5357 0.2161 +10608TIP3 OH287215 5.288 8.846 15.413 -0.2618 -0.0523 0.5076 +10608TIP3 H187216 5.235 8.768 15.424 -0.7629 0.0016 -1.2259 +10608TIP3 H287217 5.327 8.836 15.326 0.5145 1.1195 0.7023 +10609TIP3 OH287218 10.874 11.239 10.536 0.0067 0.7765 -0.2762 +10609TIP3 H187219 10.955 11.190 10.528 -0.3193 0.3796 -1.3461 +10609TIP3 H287220 10.898 11.329 10.516 0.2314 0.6986 -0.3651 +10610TIP3 OH287221 1.836 9.996 11.042 0.0007 0.4457 -0.4054 +10610TIP3 H187222 1.913 9.949 11.009 -0.1866 0.4651 -0.8751 +10610TIP3 H287223 1.858 10.017 11.133 0.2576 -0.1872 -0.3124 +10611TIP3 OH287224 6.238 8.573 8.925 -0.0528 0.0726 -0.1972 +10611TIP3 H187225 6.282 8.548 9.006 -1.1132 2.3041 1.1829 +10611TIP3 H287226 6.162 8.515 8.920 0.4525 -0.6097 -0.0278 +10612TIP3 OH287227 4.303 11.014 8.477 -0.7461 0.3120 0.0322 +10612TIP3 H187228 4.299 11.048 8.566 0.5203 2.0304 -0.5113 +10612TIP3 H287229 4.262 10.928 8.482 -1.3102 0.6541 2.1222 +10613TIP3 OH287230 5.952 10.367 10.760 -0.1073 -0.1651 -0.2476 +10613TIP3 H187231 5.931 10.275 10.778 0.7277 0.0072 1.9932 +10613TIP3 H287232 5.948 10.375 10.665 -2.4234 -1.9643 -0.3909 +10614TIP3 OH287233 1.074 9.415 10.277 0.3703 -0.1001 -0.4499 +10614TIP3 H187234 1.089 9.345 10.213 -1.4765 -1.0858 0.1378 +10614TIP3 H287235 0.980 9.432 10.272 0.3397 0.4343 1.3593 +10615TIP3 OH287236 8.912 2.757 14.001 0.1300 0.5121 0.2929 +10615TIP3 H187237 8.932 2.810 13.924 -0.4146 -0.9790 -0.9276 +10615TIP3 H287238 8.906 2.820 14.073 -1.3019 2.2327 -1.2289 +10616TIP3 OH287239 1.121 6.664 14.630 -0.0220 0.2766 -0.3474 +10616TIP3 H187240 1.201 6.709 14.656 -0.0732 0.3547 -0.3259 +10616TIP3 H287241 1.115 6.589 14.689 -0.0241 0.3345 -0.2738 +10617TIP3 OH287242 0.596 2.925 15.126 -0.0762 0.3439 -0.3745 +10617TIP3 H187243 0.683 2.965 15.134 0.9884 -1.8763 -0.0748 +10617TIP3 H287244 0.539 2.997 15.097 1.5664 2.1758 0.6692 +10618TIP3 OH287245 1.991 7.782 10.324 0.0766 0.3714 0.2068 +10618TIP3 H187246 2.006 7.796 10.231 1.3654 -0.1360 0.3120 +10618TIP3 H287247 2.053 7.713 10.348 0.9455 1.6461 1.7926 +10619TIP3 OH287248 10.967 0.496 11.111 -0.0737 -0.5776 -0.5177 +10619TIP3 H187249 10.951 0.438 11.037 -1.0495 1.6292 -2.1784 +10619TIP3 H287250 10.904 0.468 11.178 -0.6701 -1.2916 -1.3495 +10620TIP3 OH287251 0.856 4.146 9.778 0.1854 -0.1507 0.3278 +10620TIP3 H187252 0.881 4.054 9.790 -2.2706 -0.8592 0.5549 +10620TIP3 H287253 0.825 4.151 9.688 2.0896 0.9631 -0.3122 +10621TIP3 OH287254 8.730 -0.000 14.256 -0.0991 0.7137 -0.3558 +10621TIP3 H187255 8.709 0.052 14.179 0.1728 0.4180 -0.6328 +10621TIP3 H287256 8.814 0.035 14.286 -0.0135 0.5643 -0.4243 +10622TIP3 OH287257 6.889 3.382 16.116 0.3130 0.5366 -0.0092 +10622TIP3 H187258 6.913 3.451 16.055 -1.6577 0.6617 -0.7132 +10622TIP3 H287259 6.966 3.325 16.120 0.5672 0.6246 -2.4595 +10623TIP3 OH287260 6.973 7.465 10.753 -0.4810 -0.1606 -0.1032 +10623TIP3 H187261 7.013 7.494 10.835 -1.7121 0.3893 0.3157 +10623TIP3 H287262 7.027 7.391 10.725 0.4411 0.1625 0.7721 +10624TIP3 OH287263 7.835 2.276 10.443 -0.3062 0.0816 -0.7648 +10624TIP3 H187264 7.842 2.224 10.523 0.3534 -0.9719 -1.4795 +10624TIP3 H287265 7.888 2.229 10.379 1.1885 2.1680 -1.1973 +10625TIP3 OH287266 1.990 4.093 13.100 0.7704 0.3979 0.3011 +10625TIP3 H187267 1.976 4.036 13.025 0.5003 0.9944 -0.1050 +10625TIP3 H287268 2.062 4.150 13.073 1.9316 -0.5966 1.1976 +10626TIP3 OH287269 1.401 7.655 8.945 -0.3384 0.1035 0.4499 +10626TIP3 H187270 1.467 7.714 8.982 -1.3286 2.4436 -1.2468 +10626TIP3 H287271 1.442 7.621 8.865 0.4970 -2.1993 1.7726 +10627TIP3 OH287272 10.563 8.375 12.016 -0.4621 -0.7689 -0.1710 +10627TIP3 H187273 10.566 8.332 11.930 1.4406 0.7114 -0.9273 +10627TIP3 H287274 10.479 8.350 12.053 -1.8727 -0.5606 -2.9716 +10628TIP3 OH287275 1.826 0.521 16.156 0.1405 0.3171 -0.1154 +10628TIP3 H187276 1.771 0.445 16.141 1.3711 -0.6111 -0.0939 +10628TIP3 H287277 1.780 0.593 16.113 -1.9049 -0.0420 1.3044 +10629TIP3 OH287278 1.816 7.406 7.870 -0.1120 -0.4712 0.0723 +10629TIP3 H187279 1.743 7.397 7.808 0.6869 0.0745 -0.9800 +10629TIP3 H287280 1.852 7.318 7.878 -2.3698 -1.2976 2.5483 +10630TIP3 OH287281 3.628 3.360 15.303 -0.2505 0.0208 -0.2088 +10630TIP3 H187282 3.550 3.408 15.333 0.9063 1.6709 0.2897 +10630TIP3 H287283 3.619 3.274 15.343 -2.0756 -0.0038 -0.5878 +10631TIP3 OH287284 1.708 1.992 8.119 0.0727 -0.0073 0.4684 +10631TIP3 H187285 1.765 1.916 8.131 -0.3723 -0.3909 0.1810 +10631TIP3 H287286 1.709 2.007 8.024 0.2646 0.4296 0.5383 +10632TIP3 OH287287 11.632 0.495 13.347 -0.3511 -0.5360 0.0381 +10632TIP3 H187288 11.617 0.573 13.399 -0.2100 1.0706 -2.2073 +10632TIP3 H287289 11.705 0.451 13.391 0.8067 1.5707 0.3557 +10633TIP3 OH287290 2.983 3.335 11.999 0.2499 0.6112 -0.7284 +10633TIP3 H187291 2.990 3.404 12.065 1.7619 -0.5392 0.3858 +10633TIP3 H287292 2.921 3.369 11.935 -0.7215 2.0884 0.9109 +10634TIP3 OH287293 2.454 8.918 8.270 -0.8606 0.6734 0.3258 +10634TIP3 H187294 2.495 8.990 8.222 -1.7244 1.2319 0.4019 +10634TIP3 H287295 2.412 8.960 8.346 0.4230 -0.1789 1.5590 +10635TIP3 OH287296 1.720 0.238 8.090 -0.6063 0.4805 0.1475 +10635TIP3 H187297 1.810 0.207 8.098 -0.5969 0.3383 -0.4664 +10635TIP3 H287298 1.709 0.257 7.997 -0.3952 3.0441 0.5989 +10636TIP3 OH287299 11.458 2.654 10.458 -0.3837 -0.0427 0.2099 +10636TIP3 H187300 11.531 2.594 10.441 -0.4624 -1.4500 3.8868 +10636TIP3 H287301 11.501 2.737 10.478 -0.2246 0.9764 -3.5096 +10637TIP3 OH287302 3.767 3.263 13.785 -1.0893 -0.1192 0.5920 +10637TIP3 H187303 3.788 3.195 13.849 0.0482 -0.3354 -0.0074 +10637TIP3 H287304 3.694 3.226 13.734 0.5714 -1.6328 -0.8192 +10638TIP3 OH287305 4.380 10.965 14.903 -0.4585 -0.1393 0.3329 +10638TIP3 H187306 4.331 11.047 14.912 -0.9071 -0.2596 -0.8057 +10638TIP3 H287307 4.430 10.957 14.984 -0.1568 1.4218 0.3223 +10639TIP3 OH287308 5.641 9.720 12.176 -0.7553 -0.7887 0.3944 +10639TIP3 H187309 5.667 9.743 12.086 -1.2208 2.6159 0.9794 +10639TIP3 H287310 5.554 9.683 12.167 -0.3531 -1.5297 -0.6318 +10640TIP3 OH287311 2.779 10.529 12.990 0.5622 0.0576 0.0510 +10640TIP3 H187312 2.713 10.520 13.059 0.6153 -1.1737 -0.0388 +10640TIP3 H287313 2.738 10.587 12.925 0.0174 0.2103 0.5251 +10641TIP3 OH287314 0.550 2.226 9.370 0.4018 -0.0232 0.1769 +10641TIP3 H187315 0.584 2.256 9.454 0.6777 -0.3427 0.1823 +10641TIP3 H287316 0.456 2.218 9.383 0.4928 -0.5001 0.5926 +10642TIP3 OH287317 3.011 3.679 14.534 0.0133 0.6546 -1.0291 +10642TIP3 H187318 2.948 3.750 14.526 -0.3170 0.4178 -0.5799 +10642TIP3 H287319 3.063 3.701 14.611 -2.6315 -1.4920 1.5959 +10643TIP3 OH287320 1.611 1.818 8.367 0.4162 0.3816 -0.3861 +10643TIP3 H187321 1.656 1.799 8.285 0.3979 1.5516 -0.6913 +10643TIP3 H287322 1.617 1.737 8.418 2.9314 0.5002 -0.3852 +10644TIP3 OH287323 0.414 3.519 8.992 0.3599 -0.1540 0.2728 +10644TIP3 H187324 0.400 3.432 8.953 -2.7569 -0.0913 0.9828 +10644TIP3 H287325 0.458 3.501 9.075 -0.9658 -1.1964 0.7882 +10645TIP3 OH287326 6.750 8.387 10.167 0.6597 0.3112 -0.5737 +10645TIP3 H187327 6.820 8.321 10.167 1.0098 0.6794 -0.1738 +10645TIP3 H287328 6.789 8.463 10.126 0.8173 0.8528 0.5473 +10646TIP3 OH287329 5.309 6.652 14.429 -0.3001 0.1298 -0.2655 +10646TIP3 H187330 5.372 6.719 14.407 -1.0997 0.2673 -2.3602 +10646TIP3 H287331 5.224 6.690 14.408 -0.7172 -1.8688 -2.7343 +10647TIP3 OH287332 10.317 9.629 8.690 0.5026 -0.3498 -0.1217 +10647TIP3 H187333 10.262 9.551 8.682 -1.0846 0.8104 -1.2044 +10647TIP3 H287334 10.376 9.610 8.762 -0.9486 -1.9102 0.7177 +10648TIP3 OH287335 0.226 8.144 10.081 0.5631 0.2696 0.5303 +10648TIP3 H187336 0.158 8.100 10.030 0.2626 1.0718 0.2317 +10648TIP3 H287337 0.276 8.072 10.120 1.1421 -0.3786 -1.3165 +10649TIP3 OH287338 11.521 9.998 8.106 0.1670 0.1985 -0.2500 +10649TIP3 H187339 11.436 10.021 8.069 -0.1791 -1.0537 -0.2965 +10649TIP3 H287340 11.569 9.960 8.033 0.4144 0.0386 -0.0070 +10650TIP3 OH287341 10.732 4.099 10.001 0.3360 0.9886 0.5475 +10650TIP3 H187342 10.695 4.014 9.978 1.5076 0.5074 0.3984 +10650TIP3 H287343 10.690 4.160 9.940 0.6912 0.2713 -0.4408 +10651TIP3 OH287344 9.821 0.389 12.564 0.1962 -0.4568 0.3938 +10651TIP3 H187345 9.911 0.363 12.583 0.8365 1.2127 -0.1805 +10651TIP3 H287346 9.818 0.399 12.469 -0.5219 -0.2591 0.4308 +10652TIP3 OH287347 5.298 0.134 9.314 -0.0943 -0.0170 -0.0993 +10652TIP3 H187348 5.276 0.094 9.398 0.0363 0.6045 0.2374 +10652TIP3 H287349 5.356 0.071 9.272 3.4885 1.4790 2.1382 +10653TIP3 OH287350 1.254 11.473 8.957 0.0056 0.0622 -0.2209 +10653TIP3 H187351 1.333 11.507 8.915 -0.7907 3.0531 0.4558 +10653TIP3 H287352 1.253 11.514 9.043 -1.0782 -1.8441 0.7553 +10654TIP3 OH287353 7.610 11.368 12.709 -0.5353 0.5980 -0.5284 +10654TIP3 H187354 7.684 11.423 12.685 -0.2752 0.3885 -0.2036 +10654TIP3 H287355 7.537 11.429 12.719 0.0331 1.0372 1.0451 +10655TIP3 OH287356 6.499 5.215 9.716 0.4941 -0.4266 0.1488 +10655TIP3 H187357 6.514 5.310 9.715 0.2202 -0.3717 0.8471 +10655TIP3 H287358 6.434 5.200 9.648 -0.4562 0.0695 0.9229 +10656TIP3 OH287359 7.794 11.374 16.768 0.6991 -0.1734 0.2808 +10656TIP3 H187360 7.801 11.459 16.726 -1.6391 -0.5228 -1.0035 +10656TIP3 H287361 7.726 11.386 16.835 0.5810 -0.9248 0.3038 +10657TIP3 OH287362 6.192 1.327 13.565 -0.7656 1.0391 0.2012 +10657TIP3 H187363 6.106 1.285 13.561 0.0921 -0.7485 -0.3937 +10657TIP3 H287364 6.210 1.352 13.475 -0.1849 0.4082 0.1431 +10658TIP3 OH287365 6.599 9.783 14.747 -0.1203 0.0997 -0.5164 +10658TIP3 H187366 6.511 9.749 14.733 -0.4347 0.0416 1.3476 +10658TIP3 H287367 6.585 9.866 14.793 0.7719 0.6314 -1.1859 +10659TIP3 OH287368 8.803 6.272 11.981 -0.2282 -0.4347 -0.2156 +10659TIP3 H187369 8.883 6.319 12.003 0.1095 -0.9215 -0.3935 +10659TIP3 H287370 8.802 6.269 11.885 -1.2799 0.9680 -0.2953 +10660TIP3 OH287371 2.979 0.306 9.193 -0.6251 -0.9822 0.1441 +10660TIP3 H187372 2.989 0.253 9.272 0.3326 -0.9610 0.0501 +10660TIP3 H287373 3.050 0.278 9.136 0.5545 1.0519 0.4846 +10661TIP3 OH287374 2.195 2.174 8.919 0.1176 -0.4936 -0.3190 +10661TIP3 H187375 2.181 2.136 9.006 -0.7937 0.1101 -0.1854 +10661TIP3 H287376 2.158 2.262 8.925 -2.5425 -1.3433 -2.0671 +10662TIP3 OH287377 10.883 0.876 12.774 0.0364 -0.0221 -0.1746 +10662TIP3 H187378 10.846 0.917 12.696 0.1697 0.2023 -0.1184 +10662TIP3 H287379 10.970 0.913 12.782 0.6759 -1.2892 -0.8836 +10663TIP3 OH287380 6.794 5.210 10.739 -0.0683 -0.6873 -0.3766 +10663TIP3 H187381 6.698 5.199 10.738 -0.0669 -1.2483 1.3787 +10663TIP3 H287382 6.828 5.121 10.726 0.2198 -0.5034 -0.8955 +10664TIP3 OH287383 0.321 2.736 8.083 0.2613 0.3644 0.0514 +10664TIP3 H187384 0.359 2.741 7.996 0.5562 1.6987 0.2258 +10664TIP3 H287385 0.227 2.746 8.069 0.0456 -1.7873 -0.2864 +10665TIP3 OH287386 8.796 5.602 9.717 -0.1484 0.8361 0.6758 +10665TIP3 H187387 8.873 5.646 9.681 -0.5297 0.3327 -0.8441 +10665TIP3 H287388 8.738 5.673 9.744 1.0487 1.2219 2.3644 +10666TIP3 OH287389 6.159 0.376 16.724 0.3238 -0.1159 -0.2280 +10666TIP3 H187390 6.164 0.421 16.640 1.4141 0.9427 0.3743 +10666TIP3 H287391 6.065 0.360 16.737 -0.2539 2.6218 -0.1967 +10667TIP3 OH287392 10.398 2.485 15.937 -0.2408 0.2729 -0.3838 +10667TIP3 H187393 10.442 2.465 16.019 0.0717 0.9578 -0.3830 +10667TIP3 H287394 10.443 2.563 15.904 -1.1065 0.6647 -0.6462 +10668TIP3 OH287395 5.601 5.269 9.122 0.1983 -0.2000 0.5871 +10668TIP3 H187396 5.530 5.241 9.065 0.9485 -2.6090 0.7402 +10668TIP3 H287397 5.666 5.306 9.063 -0.1456 -0.2195 0.1902 +10669TIP3 OH287398 5.050 0.824 9.824 0.1498 -0.6053 -0.4721 +10669TIP3 H187399 5.009 0.858 9.745 1.6869 0.4098 -0.8798 +10669TIP3 H287400 5.114 0.891 9.849 0.7831 -1.6137 0.7358 +10670TIP3 OH287401 6.825 8.004 9.582 -0.2672 0.4827 0.1945 +10670TIP3 H187402 6.731 8.020 9.580 -1.0605 -2.9656 2.0420 +10670TIP3 H287403 6.845 7.964 9.498 -0.5112 0.8889 -0.0597 +10671TIP3 OH287404 7.248 4.180 15.926 0.1623 0.2019 0.0768 +10671TIP3 H187405 7.267 4.272 15.908 0.1987 0.1907 0.0571 +10671TIP3 H287406 7.198 4.151 15.850 -0.9676 0.5466 0.6640 +10672TIP3 OH287407 3.980 11.399 15.912 -0.1530 -0.5065 0.2783 +10672TIP3 H187408 4.007 11.337 15.980 -1.8785 0.9333 2.4394 +10672TIP3 H287409 3.886 11.383 15.901 -0.2684 0.5290 -0.3879 +10673TIP3 OH287410 1.412 9.760 8.079 0.3290 0.2205 0.9230 +10673TIP3 H187411 1.335 9.816 8.068 3.1186 4.0633 -1.6401 +10673TIP3 H287412 1.410 9.702 8.003 1.1624 2.1281 -0.6345 +10674TIP3 OH287413 0.847 0.584 14.354 0.0307 -0.0509 0.1303 +10674TIP3 H187414 0.751 0.589 14.346 -0.3169 -1.0242 2.8518 +10674TIP3 H287415 0.874 0.533 14.277 -1.6648 -0.0182 -0.5356 +10675TIP3 OH287416 5.229 0.894 10.169 -0.5292 0.5149 -0.3149 +10675TIP3 H187417 5.146 0.848 10.163 -0.1824 -0.2929 0.7846 +10675TIP3 H287418 5.290 0.829 10.203 -0.2941 2.0519 2.4347 +10676TIP3 OH287419 4.729 8.613 14.233 -0.5307 -0.2022 -0.1566 +10676TIP3 H187420 4.717 8.630 14.326 0.9355 0.0083 0.0219 +10676TIP3 H287421 4.817 8.577 14.227 0.2318 1.7313 -1.6768 +10677TIP3 OH287422 2.692 1.934 7.753 0.1568 -0.0924 -0.5178 +10677TIP3 H187423 2.739 1.986 7.819 1.6545 -1.2020 -0.6519 +10677TIP3 H287424 2.760 1.909 7.690 -0.9054 -0.5818 -1.4955 +10678TIP3 OH287425 1.591 4.578 8.061 -0.0535 0.1883 0.4702 +10678TIP3 H187426 1.624 4.663 8.032 -0.2354 -0.0281 -0.3806 +10678TIP3 H287427 1.512 4.598 8.111 1.0210 0.6697 2.0695 +10679TIP3 OH287428 8.343 10.527 10.845 -0.4978 -0.0886 -1.0385 +10679TIP3 H187429 8.419 10.505 10.899 -1.7929 -0.1680 0.8521 +10679TIP3 H287430 8.318 10.444 10.805 -0.6336 -0.4210 -0.2701 +10680TIP3 OH287431 5.795 9.969 12.807 0.2964 0.0627 -0.6443 +10680TIP3 H187432 5.817 9.993 12.717 0.9798 -1.3848 -0.8864 +10680TIP3 H287433 5.877 9.938 12.844 -0.3539 -1.0138 -0.0775 +10681TIP3 OH287434 6.433 8.718 8.788 -0.0732 0.3726 -0.4373 +10681TIP3 H187435 6.376 8.650 8.823 -0.6319 0.3111 -1.4174 +10681TIP3 H287436 6.376 8.794 8.778 -0.3959 -0.0938 -2.7574 +10682TIP3 OH287437 7.494 9.631 10.645 -0.3856 -0.0182 0.3827 +10682TIP3 H187438 7.486 9.542 10.680 -0.7719 -0.4856 -0.8481 +10682TIP3 H287439 7.425 9.681 10.690 -0.3132 -0.3901 0.9102 +10683TIP3 OH287440 5.939 11.243 16.499 -0.6857 0.2729 0.4475 +10683TIP3 H187441 5.988 11.186 16.439 1.2563 -1.1515 3.1580 +10683TIP3 H287442 5.868 11.188 16.532 0.5954 -0.3639 2.3080 +10684TIP3 OH287443 9.934 10.510 8.597 0.0753 -0.2999 -0.1989 +10684TIP3 H187444 10.018 10.527 8.640 1.1489 -0.9614 -1.9288 +10684TIP3 H287445 9.936 10.417 8.575 -1.8573 -0.7294 1.1478 +10685TIP3 OH287446 1.940 11.027 8.789 0.3101 0.2366 0.0805 +10685TIP3 H187447 2.035 11.041 8.788 0.4470 -0.6319 0.0600 +10685TIP3 H287448 1.921 10.996 8.878 -0.2731 2.3418 0.7549 +10686TIP3 OH287449 11.472 2.268 13.854 0.3444 0.0008 0.1235 +10686TIP3 H187450 11.429 2.316 13.784 1.0392 0.2302 -0.1576 +10686TIP3 H287451 11.404 2.213 13.891 0.0895 -0.5193 -1.0793 +10687TIP3 OH287452 1.550 8.388 12.160 -0.1615 0.1391 0.3981 +10687TIP3 H187453 1.542 8.441 12.239 -0.8860 -0.5970 0.8343 +10687TIP3 H287454 1.468 8.337 12.157 0.4662 -0.8727 -0.0581 +10688TIP3 OH287455 10.779 4.756 10.119 0.2516 -0.6169 -0.4545 +10688TIP3 H187456 10.721 4.731 10.191 -1.0585 0.1616 -1.2162 +10688TIP3 H287457 10.841 4.683 10.113 -0.8994 -1.6906 0.1127 +10689TIP3 OH287458 1.511 4.821 13.717 0.3881 0.2921 -0.6477 +10689TIP3 H187459 1.476 4.805 13.805 4.2220 1.1867 1.2609 +10689TIP3 H287460 1.505 4.736 13.674 1.8640 -1.2910 1.9528 +10690TIP3 OH287461 3.830 3.741 13.491 -0.3949 0.1155 -0.1436 +10690TIP3 H187462 3.739 3.716 13.507 0.2088 -2.4400 -0.2744 +10690TIP3 H287463 3.866 3.758 13.578 -0.2049 -2.0458 0.2450 +10691TIP3 OH287464 2.565 11.537 7.849 -0.3666 0.0746 -0.0854 +10691TIP3 H187465 2.492 11.598 7.860 0.3564 0.8543 0.5586 +10691TIP3 H287466 2.523 11.452 7.836 -1.4064 0.3298 1.2802 +10692TIP3 OH287467 10.093 2.390 10.752 0.4927 0.3536 -0.4693 +10692TIP3 H187468 10.076 2.401 10.846 -0.0329 0.1674 -0.5389 +10692TIP3 H287469 10.053 2.467 10.711 3.4773 2.1685 -0.2870 +10693TIP3 OH287470 6.686 2.035 13.737 0.2271 0.5095 0.0003 +10693TIP3 H187471 6.597 2.000 13.733 0.7420 -0.8441 -0.0244 +10693TIP3 H287472 6.711 2.024 13.829 -0.2893 2.6729 0.4637 +10694TIP3 OH287473 1.337 7.525 10.193 0.1891 -0.5597 0.8866 +10694TIP3 H187474 1.260 7.489 10.236 0.3821 1.4349 3.1004 +10694TIP3 H287475 1.302 7.588 10.129 -0.0462 -1.1670 0.4158 +10695TIP3 OH287476 10.004 6.278 11.273 -0.2023 0.0339 0.4600 +10695TIP3 H187477 9.933 6.227 11.235 -0.8978 0.8046 0.6911 +10695TIP3 H287478 9.984 6.369 11.249 0.1443 0.3683 1.4010 +10696TIP3 OH287479 0.503 6.825 14.492 -0.1041 -0.6427 -0.5641 +10696TIP3 H187480 0.463 6.787 14.571 -0.1916 -2.8049 -1.5881 +10696TIP3 H287481 0.446 6.796 14.421 -0.0561 1.3302 -1.4540 +10697TIP3 OH287482 4.199 3.989 9.906 -0.1898 0.2087 0.3063 +10697TIP3 H187483 4.151 4.058 9.952 1.9767 0.7153 1.9690 +10697TIP3 H287484 4.207 4.020 9.816 -0.8049 1.2766 0.6077 +10698TIP3 OH287485 9.091 10.612 14.855 0.3229 0.5053 -0.1785 +10698TIP3 H187486 9.136 10.694 14.874 -0.6776 1.4128 -1.4910 +10698TIP3 H287487 9.074 10.616 14.761 -2.2583 0.1218 0.1995 +10699TIP3 OH287488 10.061 10.815 12.980 0.3012 -0.0772 -0.3951 +10699TIP3 H187489 10.092 10.906 12.976 1.3081 -0.4525 -1.9095 +10699TIP3 H287490 9.973 10.822 13.018 -0.3524 1.7530 -2.0330 +10700TIP3 OH287491 6.485 0.302 11.784 -0.6138 -0.0562 -0.2425 +10700TIP3 H187492 6.469 0.279 11.875 -1.7204 -0.5277 -0.5375 +10700TIP3 H287493 6.539 0.231 11.750 -0.8273 -0.2642 -0.1493 +10701TIP3 OH287494 7.298 3.190 12.150 0.5773 0.1243 -0.2353 +10701TIP3 H187495 7.352 3.111 12.151 0.2104 -0.1354 -0.5449 +10701TIP3 H287496 7.247 3.183 12.069 -0.1978 0.1766 0.2441 +10702TIP3 OH287497 8.059 2.663 12.889 0.2313 -0.1543 0.3421 +10702TIP3 H187498 8.064 2.589 12.949 1.3474 -0.0768 0.3519 +10702TIP3 H287499 8.146 2.702 12.891 -0.2483 0.9766 0.0999 +10703TIP3 OH287500 6.407 3.442 13.175 -0.3643 -0.0391 -0.1251 +10703TIP3 H187501 6.420 3.497 13.098 0.7378 -2.8000 -2.0745 +10703TIP3 H287502 6.418 3.502 13.249 2.2639 2.0819 -2.0246 +10704TIP3 OH287503 2.380 0.584 8.827 0.4416 0.0803 0.1450 +10704TIP3 H187504 2.289 0.597 8.800 0.6458 0.9855 -0.1296 +10704TIP3 H287505 2.381 0.606 8.920 0.4902 0.6104 0.0195 +10705TIP3 OH287506 3.106 4.003 13.150 0.5173 0.1743 0.3115 +10705TIP3 H187507 3.029 4.059 13.164 -1.0059 -1.0976 -2.3356 +10705TIP3 H287508 3.070 3.920 13.120 2.9214 -0.4232 -1.1337 +10706TIP3 OH287509 7.931 6.729 14.807 0.1926 0.2091 -0.3380 +10706TIP3 H187510 7.951 6.711 14.899 -0.5705 -0.2813 -0.2626 +10706TIP3 H287511 8.002 6.687 14.758 0.6638 0.5724 0.0294 +10707TIP3 OH287512 1.554 8.451 15.216 -0.1946 -0.0600 -0.8101 +10707TIP3 H187513 1.625 8.477 15.158 0.4733 -1.1389 -0.5020 +10707TIP3 H287514 1.489 8.411 15.158 0.1265 -0.4319 -0.9189 +10708TIP3 OH287515 4.108 3.690 9.237 -0.5234 -0.0570 0.1810 +10708TIP3 H187516 4.063 3.665 9.318 0.2530 -0.8827 0.3830 +10708TIP3 H287517 4.081 3.623 9.174 0.1626 -0.3967 0.2285 +10709TIP3 OH287518 8.971 0.080 9.855 0.7046 0.0394 -0.1687 +10709TIP3 H187519 9.053 0.049 9.818 1.2248 -0.4911 1.3559 +10709TIP3 H287520 8.939 0.145 9.793 0.9221 -1.6258 -2.1202 +10710TIP3 OH287521 1.630 5.250 12.057 -0.1802 -0.0067 -0.3507 +10710TIP3 H187522 1.603 5.238 11.966 1.2169 -0.0163 -0.7879 +10710TIP3 H287523 1.722 5.221 12.058 0.0473 0.7260 0.8894 +10711TIP3 OH287524 10.764 7.160 12.103 -0.3434 0.4811 -0.0560 +10711TIP3 H187525 10.814 7.209 12.039 0.1099 -0.6633 -0.6004 +10711TIP3 H287526 10.673 7.166 12.073 -0.4097 1.6353 0.3284 +10712TIP3 OH287527 11.473 4.946 15.041 -0.2250 -0.7057 -0.1383 +10712TIP3 H187528 11.506 5.014 15.099 -0.5848 0.1187 -0.8791 +10712TIP3 H287529 11.379 4.943 15.059 -0.5754 0.5092 -1.6086 +10713TIP3 OH287530 7.298 10.248 9.097 0.1599 -0.1934 0.2911 +10713TIP3 H187531 7.248 10.320 9.136 0.3974 -0.8581 1.9082 +10713TIP3 H287532 7.244 10.219 9.023 -0.4181 0.9814 0.2280 +10714TIP3 OH287533 9.211 9.917 13.582 -0.0037 -0.0346 0.0361 +10714TIP3 H187534 9.304 9.938 13.588 -0.4088 1.8600 0.3871 +10714TIP3 H287535 9.197 9.848 13.647 1.6846 -2.6280 -2.1594 +10715TIP3 OH287536 6.003 8.102 14.946 -0.2198 -0.0514 -0.2570 +10715TIP3 H187537 6.012 8.166 14.875 0.6243 -0.4221 -0.4969 +10715TIP3 H287538 5.924 8.130 14.993 0.2905 1.3311 -0.1734 +10716TIP3 OH287539 0.160 11.048 14.275 -0.2803 -0.1290 0.4968 +10716TIP3 H187540 0.165 10.983 14.205 0.7741 -0.2553 0.6723 +10716TIP3 H287541 0.075 11.091 14.261 -0.4705 -0.7318 -0.3303 +10717TIP3 OH287542 0.991 0.673 11.392 -0.1236 0.5353 0.5442 +10717TIP3 H187543 1.048 0.597 11.402 -2.1281 -1.3360 -1.1812 +10717TIP3 H287544 1.036 0.728 11.328 -0.3368 -1.1220 -1.1341 +10718TIP3 OH287545 7.025 10.757 16.000 -0.0803 0.4809 -0.0150 +10718TIP3 H187546 7.022 10.817 15.926 -1.1593 -0.2196 -0.5528 +10718TIP3 H287547 7.114 10.768 16.036 0.1950 1.3833 -0.9284 +10719TIP3 OH287548 5.189 2.383 9.848 -0.0464 0.1889 -0.4834 +10719TIP3 H187549 5.281 2.357 9.834 0.4255 2.1010 -1.1907 +10719TIP3 H287550 5.161 2.418 9.764 -1.7983 -1.3106 -0.5696 +10720TIP3 OH287551 1.463 8.002 14.336 -0.4964 0.2874 -0.1493 +10720TIP3 H187552 1.544 8.051 14.322 -0.0981 -0.4844 -0.6118 +10720TIP3 H287553 1.414 8.055 14.399 0.5271 0.5763 0.4320 +10721TIP3 OH287554 9.064 2.483 14.879 0.2234 0.4331 0.5892 +10721TIP3 H187555 9.035 2.396 14.909 -0.9930 0.5957 -0.0480 +10721TIP3 H287556 9.035 2.543 14.947 0.0324 0.4713 0.4742 +10722TIP3 OH287557 10.987 8.148 14.394 -0.1948 0.5047 -0.3095 +10722TIP3 H187558 10.932 8.218 14.431 0.2931 0.9246 -0.3649 +10722TIP3 H287559 11.071 8.158 14.439 -0.6362 -1.1695 0.9874 +10723TIP3 OH287560 8.380 6.793 8.633 -0.0126 0.7718 0.2313 +10723TIP3 H187561 8.319 6.808 8.705 -1.2563 -1.9110 -0.1117 +10723TIP3 H287562 8.464 6.778 8.675 -0.5862 -0.0836 1.1233 +10724TIP3 OH287563 8.128 11.654 14.839 -0.1591 0.4925 -0.5677 +10724TIP3 H187564 8.135 11.669 14.933 -0.9367 -0.3975 -0.3487 +10724TIP3 H287565 8.120 11.559 14.831 -0.1109 0.5634 -1.5338 +10725TIP3 OH287566 8.861 10.689 15.413 0.2603 -0.1523 -0.5930 +10725TIP3 H187567 8.916 10.664 15.339 -0.5990 -2.1909 -0.5951 +10725TIP3 H287568 8.920 10.687 15.488 0.8305 0.5986 -0.9982 +10726TIP3 OH287569 4.832 5.027 12.249 0.9215 -0.4313 0.0590 +10726TIP3 H187570 4.847 5.097 12.313 2.0172 -0.5186 -0.0752 +10726TIP3 H287571 4.846 5.069 12.164 0.7140 -0.6082 -0.0620 +10727TIP3 OH287572 3.356 4.551 9.923 0.1630 -0.6857 -0.2888 +10727TIP3 H187573 3.448 4.570 9.941 0.7070 1.1668 -4.1221 +10727TIP3 H287574 3.356 4.463 9.884 0.3322 -0.6076 -0.4627 +10728TIP3 OH287575 3.806 4.702 8.826 -0.1145 0.1595 -0.2903 +10728TIP3 H187576 3.749 4.769 8.862 -1.0072 -1.0552 0.6421 +10728TIP3 H287577 3.791 4.705 8.731 0.2814 1.6152 -0.3280 +10729TIP3 OH287578 1.247 10.685 14.712 -0.0912 0.5159 -0.3353 +10729TIP3 H187579 1.167 10.732 14.736 -0.1201 -0.0547 0.7676 +10729TIP3 H287580 1.231 10.655 14.623 -0.9628 0.7279 -0.2614 +10730TIP3 OH287581 7.185 1.192 13.529 0.4653 -0.6841 0.3476 +10730TIP3 H187582 7.214 1.124 13.468 1.0094 0.5292 -0.7854 +10730TIP3 H287583 7.250 1.261 13.521 -0.9964 0.7318 0.1270 +10731TIP3 OH287584 1.239 4.053 8.599 0.4444 0.0913 0.1342 +10731TIP3 H187585 1.252 4.111 8.674 0.3431 -1.3674 1.3204 +10731TIP3 H287586 1.144 4.040 8.595 0.4761 -0.0965 -0.0258 +10732TIP3 OH287587 0.977 2.247 7.772 0.2298 0.0068 -0.1899 +10732TIP3 H187588 0.974 2.327 7.720 1.8846 -0.4025 -0.9907 +10732TIP3 H287589 1.053 2.199 7.738 -0.3058 -1.5852 0.7315 +10733TIP3 OH287590 1.869 9.690 10.455 -0.2881 0.1834 -0.2903 +10733TIP3 H187591 1.781 9.679 10.418 0.3767 -0.5446 -1.7391 +10733TIP3 H287592 1.860 9.662 10.546 -1.6627 0.6428 -0.2538 +10734TIP3 OH287593 7.432 8.890 14.255 0.3875 0.3545 -0.3671 +10734TIP3 H187594 7.500 8.833 14.290 -1.0583 -0.5627 1.0964 +10734TIP3 H287595 7.464 8.979 14.270 0.7317 -0.0481 1.4586 +10735TIP3 OH287596 9.719 2.264 12.926 -0.3216 0.5253 -0.1670 +10735TIP3 H187597 9.749 2.197 12.865 1.9614 -0.3452 1.7606 +10735TIP3 H287598 9.627 2.243 12.942 -0.9667 0.7254 -3.1158 +10736TIP3 OH287599 9.360 0.200 13.889 -0.3825 -0.0576 -0.0234 +10736TIP3 H187600 9.434 0.244 13.846 0.2452 0.6789 1.7421 +10736TIP3 H287601 9.392 0.112 13.907 -0.3606 -0.1058 -0.2837 +10737TIP3 OH287602 2.999 10.643 13.681 0.7440 -0.5846 -0.4299 +10737TIP3 H187603 3.001 10.738 13.696 0.2220 -0.5828 -0.3619 +10737TIP3 H287604 3.090 10.616 13.692 0.9047 -0.0877 -0.4784 +10738TIP3 OH287605 7.983 4.449 11.580 -0.5048 0.5077 -0.1088 +10738TIP3 H187606 8.013 4.484 11.664 -3.0036 1.2835 0.5500 +10738TIP3 H287607 7.891 4.429 11.595 -0.2297 -2.5482 -1.6971 +10739TIP3 OH287608 4.904 11.662 13.096 0.2706 -0.1780 0.1494 +10739TIP3 H187609 4.988 11.699 13.122 0.0516 -1.0306 2.2499 +10739TIP3 H287610 4.926 11.578 13.056 0.3973 -1.0245 1.9116 +10740TIP3 OH287611 0.373 5.530 12.764 0.3765 0.3497 -0.0823 +10740TIP3 H187612 0.367 5.465 12.834 -0.2547 1.3294 0.7965 +10740TIP3 H287613 0.355 5.481 12.684 -0.0831 -0.5549 0.5613 +10741TIP3 OH287614 11.224 9.328 9.321 -0.5830 0.6032 -0.1043 +10741TIP3 H187615 11.216 9.397 9.387 -0.2120 1.4823 -0.9482 +10741TIP3 H287616 11.318 9.325 9.301 -0.7787 0.8671 -1.1194 +10742TIP3 OH287617 1.588 4.039 13.305 -0.1610 0.2090 0.0249 +10742TIP3 H187618 1.518 4.064 13.366 1.2031 1.1273 1.2751 +10742TIP3 H287619 1.643 3.979 13.355 0.2247 -0.1318 -0.7868 +10743TIP3 OH287620 11.466 1.881 13.249 0.4028 0.2050 -1.4134 +10743TIP3 H187621 11.441 1.788 13.254 2.1201 -0.2414 1.0286 +10743TIP3 H287622 11.412 1.917 13.179 -0.2721 -2.6530 -2.5105 +10744TIP3 OH287623 4.361 0.562 9.455 0.0529 0.2694 -0.2165 +10744TIP3 H187624 4.282 0.606 9.423 -0.4866 0.1276 0.8773 +10744TIP3 H287625 4.410 0.630 9.500 -0.4729 -0.0823 0.9205 +10745TIP3 OH287626 10.959 5.345 10.482 -0.2368 0.5615 0.0136 +10745TIP3 H187627 10.880 5.310 10.440 -0.3788 1.8800 -0.8770 +10745TIP3 H287628 11.011 5.267 10.503 -1.7645 -0.3358 0.6374 +10746TIP3 OH287629 1.698 1.412 11.051 0.5411 0.7505 0.0888 +10746TIP3 H187630 1.612 1.438 11.017 0.4301 1.3095 0.7758 +10746TIP3 H287631 1.748 1.493 11.054 1.1789 0.3847 -0.5304 +10747TIP3 OH287632 0.881 0.651 12.492 0.6882 0.3898 0.5545 +10747TIP3 H187633 0.976 0.660 12.504 1.3095 -2.5422 -1.0466 +10747TIP3 H287634 0.855 0.729 12.444 2.7275 0.3108 -0.8096 +10748TIP3 OH287635 10.502 6.633 7.892 0.6101 0.4307 0.6460 +10748TIP3 H187636 10.543 6.546 7.891 -0.1940 0.0333 0.9554 +10748TIP3 H287637 10.530 6.673 7.810 -2.3611 -1.7703 -1.7065 +10749TIP3 OH287638 9.387 1.221 10.779 0.1509 0.5358 0.2279 +10749TIP3 H187639 9.455 1.284 10.757 1.2308 -0.6129 0.1988 +10749TIP3 H287640 9.398 1.150 10.716 0.7996 -1.0014 2.0105 +10750TIP3 OH287641 6.597 4.757 10.585 -0.5340 -0.4765 -0.2013 +10750TIP3 H187642 6.530 4.812 10.626 0.1011 -0.2028 0.4892 +10750TIP3 H287643 6.548 4.701 10.525 -1.4756 -0.7151 0.7516 +10751TIP3 OH287644 6.146 7.010 12.567 0.7025 0.4430 0.0730 +10751TIP3 H187645 6.144 7.074 12.638 2.2360 0.2038 0.3597 +10751TIP3 H287646 6.105 6.932 12.604 -1.4346 1.2803 -0.3648 +10752TIP3 OH287647 5.990 1.239 9.388 0.0040 0.2628 0.2069 +10752TIP3 H187648 6.033 1.182 9.324 -0.0547 -1.6676 1.7834 +10752TIP3 H287649 6.052 1.243 9.461 -1.0494 0.2601 1.1073 +10753TIP3 OH287650 4.341 1.403 9.094 0.1334 -0.1629 0.1242 +10753TIP3 H187651 4.324 1.466 9.164 -0.4910 -0.7062 0.4753 +10753TIP3 H287652 4.351 1.457 9.016 -1.4485 0.3311 0.2243 +10754TIP3 OH287653 1.824 3.632 13.693 -1.0435 -0.1666 -0.0069 +10754TIP3 H187654 1.852 3.708 13.744 0.2122 0.8425 -2.0584 +10754TIP3 H287655 1.765 3.585 13.751 1.3347 0.1315 2.8721 +10755TIP3 OH287656 8.022 8.577 15.632 -0.6797 0.1364 -0.3190 +10755TIP3 H187657 8.009 8.542 15.543 0.3926 0.7377 -0.7266 +10755TIP3 H287658 8.112 8.553 15.654 -1.2956 -1.0340 1.0920 +10756TIP3 OH287659 8.085 8.083 9.078 -0.0210 -0.1598 0.3749 +10756TIP3 H187660 8.050 8.171 9.061 -0.9392 -0.5127 0.3861 +10756TIP3 H287661 8.159 8.098 9.136 0.0385 0.6398 0.1082 +10757TIP3 OH287662 5.389 10.245 14.071 0.0716 0.6290 -0.2631 +10757TIP3 H187663 5.413 10.177 14.008 -1.8623 0.3515 -0.7567 +10757TIP3 H287664 5.406 10.327 14.025 2.6581 0.5751 0.4245 +10758TIP3 OH287665 1.987 10.985 13.993 0.1733 -0.5678 -0.7467 +10758TIP3 H187666 1.956 11.062 14.041 0.4521 -0.8847 -0.0435 +10758TIP3 H287667 1.908 10.935 13.975 -0.0549 0.0625 -1.5443 +10759TIP3 OH287668 4.851 6.406 8.180 -0.3946 -0.1457 0.4244 +10759TIP3 H187669 4.885 6.358 8.256 -0.9801 -0.4618 0.4942 +10759TIP3 H287670 4.929 6.437 8.135 0.1267 -2.7112 -0.6196 +10760TIP3 OH287671 9.041 1.724 8.737 0.1066 0.0803 -0.2385 +10760TIP3 H187672 9.132 1.748 8.754 -0.1388 -0.8441 3.0942 +10760TIP3 H287673 9.039 1.629 8.743 -1.0061 0.0521 -0.7571 +10761TIP3 OH287674 9.748 10.256 12.244 0.0414 -0.3592 -0.2255 +10761TIP3 H187675 9.795 10.175 12.262 0.9364 0.3559 0.8467 +10761TIP3 H287676 9.792 10.293 12.167 -1.0329 -1.3608 -1.3516 +10762TIP3 OH287677 2.161 3.039 12.082 0.0846 -0.3022 0.0920 +10762TIP3 H187678 2.210 2.965 12.047 -0.4323 -0.6116 0.0066 +10762TIP3 H287679 2.113 3.003 12.156 -0.3492 -0.1090 -0.0896 +10763TIP3 OH287680 5.686 10.229 11.828 0.3495 0.1623 0.4918 +10763TIP3 H187681 5.651 10.305 11.873 1.3104 0.8054 0.1802 +10763TIP3 H287682 5.769 10.259 11.790 0.2028 -0.7260 -0.5768 +10764TIP3 OH287683 5.796 1.778 11.598 -0.4891 0.0746 0.7156 +10764TIP3 H187684 5.736 1.779 11.523 -0.5998 1.0678 0.7985 +10764TIP3 H287685 5.812 1.871 11.616 1.9367 -0.1487 0.0165 +10765TIP3 OH287686 7.512 4.919 9.231 0.3339 -0.2297 -0.1275 +10765TIP3 H187687 7.512 4.870 9.149 -0.0803 0.6144 -0.6469 +10765TIP3 H287688 7.544 5.006 9.207 -1.5064 0.5945 0.2421 +10766TIP3 OH287689 7.894 2.162 13.536 -0.0389 -0.1047 -0.6335 +10766TIP3 H187690 7.865 2.239 13.485 0.7406 0.0327 -0.8812 +10766TIP3 H287691 7.989 2.173 13.544 0.3703 -1.9601 -2.2401 +10767TIP3 OH287692 6.178 5.408 12.271 -0.4709 0.2832 0.4438 +10767TIP3 H187693 6.200 5.485 12.324 0.3098 -0.0882 0.6663 +10767TIP3 H287694 6.229 5.419 12.191 0.2391 -0.3861 0.7974 +10768TIP3 OH287695 2.588 9.228 15.204 -0.4727 0.5794 0.3191 +10768TIP3 H187696 2.681 9.205 15.203 -0.8220 -0.8759 -0.2413 +10768TIP3 H287697 2.559 9.204 15.292 -0.1991 1.6789 0.7386 +10769TIP3 OH287698 6.026 10.118 10.562 0.0942 0.4784 -0.0204 +10769TIP3 H187699 6.119 10.097 10.575 0.2063 1.1287 0.2669 +10769TIP3 H287700 6.026 10.209 10.533 -0.4939 0.7214 0.7090 +10770TIP3 OH287701 1.932 9.883 11.693 -0.3956 -0.2399 0.0562 +10770TIP3 H187702 1.913 9.892 11.786 2.1376 -1.8438 0.8384 +10770TIP3 H287703 1.855 9.839 11.656 -0.7276 -1.1628 1.7660 +10771TIP3 OH287704 10.213 5.423 9.654 0.0029 -0.5616 0.3629 +10771TIP3 H187705 10.170 5.350 9.699 2.2888 -1.6804 0.8614 +10771TIP3 H287706 10.294 5.437 9.702 0.8533 0.5961 -1.2978 +10772TIP3 OH287707 4.458 10.647 9.767 -0.1876 0.2329 0.3541 +10772TIP3 H187708 4.405 10.653 9.687 -1.1309 1.9549 1.0417 +10772TIP3 H287709 4.539 10.605 9.739 -1.0708 -0.5354 -1.1965 +10773TIP3 OH287710 7.802 10.163 13.914 0.3358 -0.0369 -0.1417 +10773TIP3 H187711 7.813 10.252 13.881 0.7493 1.4122 3.4554 +10773TIP3 H287712 7.727 10.168 13.973 1.1822 -1.7191 1.1721 +10774TIP3 OH287713 0.576 6.582 14.135 -0.5952 -0.0101 0.6224 +10774TIP3 H187714 0.504 6.535 14.092 -0.9171 -0.2345 1.3796 +10774TIP3 H287715 0.554 6.578 14.229 0.0230 0.5666 0.7982 +10775TIP3 OH287716 9.832 7.471 9.683 0.1783 0.6048 -0.0140 +10775TIP3 H187717 9.869 7.509 9.603 -1.8633 0.8233 -0.9329 +10775TIP3 H287718 9.749 7.517 9.696 -0.0153 -0.1344 1.6694 +10776TIP3 OH287719 6.812 9.376 9.633 0.0863 0.2300 -0.0658 +10776TIP3 H187720 6.893 9.418 9.662 0.3865 0.2468 -0.8965 +10776TIP3 H287721 6.835 9.335 9.549 -0.3869 -0.9858 0.3717 +10777TIP3 OH287722 10.859 1.654 12.951 -0.2472 0.1357 -0.2937 +10777TIP3 H187723 10.871 1.690 12.863 -0.6003 0.2104 -0.3097 +10777TIP3 H287724 10.775 1.689 12.980 -0.5388 -0.5898 -0.2603 +10778TIP3 OH287725 9.515 10.205 12.113 0.5530 -0.4497 -0.5099 +10778TIP3 H187726 9.534 10.118 12.077 2.0806 -0.3690 0.0276 +10778TIP3 H287727 9.588 10.223 12.172 0.4905 1.3751 -0.9252 +10779TIP3 OH287728 7.064 0.932 7.588 0.1966 0.3217 0.1162 +10779TIP3 H187729 7.032 0.909 7.501 -3.2826 0.2911 1.2588 +10779TIP3 H287730 7.089 1.024 7.581 2.1276 -0.2415 -1.3660 +10780TIP3 OH287731 5.996 10.953 17.796 -0.3882 -0.3846 0.1854 +10780TIP3 H187732 6.056 10.935 17.867 1.7735 2.7770 -0.6547 +10780TIP3 H287733 6.032 10.905 17.721 0.2209 0.2559 0.0611 +10781TIP3 OH287734 4.789 9.562 11.990 -0.2789 -0.2979 0.2854 +10781TIP3 H187735 4.867 9.616 11.981 0.7331 -1.7670 -0.0621 +10781TIP3 H287736 4.733 9.611 12.050 0.4134 1.3093 -0.3274 +10782TIP3 OH287737 10.851 11.010 9.688 -0.0891 0.0290 -0.4728 +10782TIP3 H187738 10.786 11.079 9.698 -0.8087 -0.4104 -1.8321 +10782TIP3 H287739 10.851 10.991 9.594 -1.4005 -3.2118 0.0449 +10783TIP3 OH287740 10.434 3.013 11.824 0.0829 0.0178 0.1350 +10783TIP3 H187741 10.508 3.002 11.883 -0.0382 0.8889 0.4638 +10783TIP3 H287742 10.357 3.001 11.880 -0.0295 -0.1616 -0.0574 +10784TIP3 OH287743 10.952 8.059 11.077 -0.1238 -0.7044 -0.2756 +10784TIP3 H187744 10.916 8.026 10.994 -1.1965 -0.7402 0.1821 +10784TIP3 H287745 10.880 8.048 11.140 1.0058 -1.6221 0.8968 +10785TIP3 OH287746 0.952 0.461 14.108 0.2867 -0.6671 -0.3403 +10785TIP3 H187747 1.026 0.522 14.109 0.3504 -0.6858 -1.6451 +10785TIP3 H287748 0.978 0.392 14.047 -1.6289 0.4464 -2.5788 +10786TIP3 OH287749 7.602 2.417 9.504 0.6286 -0.0577 -0.0404 +10786TIP3 H187750 7.651 2.463 9.436 0.7655 -0.5372 -0.2689 +10786TIP3 H287751 7.522 2.388 9.460 1.8525 -2.6441 -0.7529 +10787TIP3 OH287752 4.987 11.374 16.754 0.3292 -0.3949 -0.7286 +10787TIP3 H187753 5.040 11.372 16.675 -0.3430 -1.9841 -1.1807 +10787TIP3 H287754 4.901 11.405 16.725 -0.1550 -1.7446 -0.8092 +10788TIP3 OH287755 5.153 6.687 11.192 -0.1265 -0.0126 -0.3652 +10788TIP3 H187756 5.159 6.769 11.143 2.0091 -0.3004 -0.6854 +10788TIP3 H287757 5.194 6.707 11.276 -3.0994 0.2703 1.1308 +10789TIP3 OH287758 5.308 0.638 10.275 -0.1313 0.2110 -0.2729 +10789TIP3 H187759 5.356 0.574 10.328 1.4612 1.6632 0.1279 +10789TIP3 H287760 5.341 0.624 10.186 1.7391 1.7238 0.1193 +10790TIP3 OH287761 9.814 7.728 9.223 0.2896 0.3132 -0.1541 +10790TIP3 H187762 9.855 7.787 9.159 0.4038 -1.3998 -1.7411 +10790TIP3 H287763 9.747 7.782 9.265 -0.0305 1.4365 -1.9930 +10791TIP3 OH287764 1.799 3.874 13.835 -0.1413 0.3836 0.1044 +10791TIP3 H187765 1.813 3.867 13.929 -2.1656 -0.0621 0.4207 +10791TIP3 H287766 1.778 3.967 13.821 -0.7184 0.2791 0.2461 +10792TIP3 OH287767 9.258 3.510 12.062 -0.0326 -0.1761 -0.3269 +10792TIP3 H187768 9.234 3.418 12.073 -2.9344 0.4553 -0.5049 +10792TIP3 H287769 9.252 3.547 12.150 1.4046 -0.1693 -0.2072 +10793TIP3 OH287770 2.503 0.433 14.379 -0.0316 0.0979 0.4976 +10793TIP3 H187771 2.580 0.419 14.324 -0.6830 -2.7289 0.1435 +10793TIP3 H287772 2.536 0.476 14.457 1.4958 0.9594 -0.5787 +10794TIP3 OH287773 10.906 10.061 14.516 0.1321 -0.4246 -0.9199 +10794TIP3 H187774 10.853 10.064 14.437 -2.6076 1.1513 0.7988 +10794TIP3 H287775 10.955 10.143 14.515 -0.0644 -0.3059 -0.9061 +10795TIP3 OH287776 3.830 8.303 10.366 -0.1864 -0.6040 -0.1049 +10795TIP3 H187777 3.736 8.294 10.375 -0.2421 1.0057 1.6755 +10795TIP3 H287778 3.867 8.242 10.431 -0.1936 1.3499 1.8856 +10796TIP3 OH287779 7.370 10.394 12.594 -0.4711 -0.0882 0.4026 +10796TIP3 H187780 7.340 10.349 12.673 -0.3504 -0.6936 0.1081 +10796TIP3 H287781 7.392 10.324 12.533 -2.1265 0.3531 -0.7712 +10797TIP3 OH287782 6.557 9.370 11.538 -0.2891 0.6188 0.5652 +10797TIP3 H187783 6.602 9.398 11.617 2.0647 1.1596 -0.8655 +10797TIP3 H287784 6.592 9.426 11.469 -0.9808 -0.9414 -1.1463 +10798TIP3 OH287785 5.303 0.186 13.752 0.3094 -0.2917 -0.3087 +10798TIP3 H187786 5.382 0.146 13.716 0.1267 -1.3388 0.4234 +10798TIP3 H287787 5.334 0.264 13.797 1.1541 -1.5089 1.2911 +10799TIP3 OH287788 3.410 3.768 8.439 -0.0449 -0.3720 0.0615 +10799TIP3 H187789 3.401 3.779 8.345 -0.5042 1.2064 0.2632 +10799TIP3 H287790 3.478 3.701 8.449 0.2184 -0.3507 -1.3707 +10800TIP3 OH287791 7.932 8.663 11.262 -0.1362 0.1538 -0.1519 +10800TIP3 H187792 7.878 8.741 11.276 -0.8721 -0.0554 -1.6418 +10800TIP3 H287793 7.893 8.596 11.318 0.1428 0.6829 0.6939 +10801TIP3 OH287794 0.672 4.122 9.567 0.4761 -0.4128 -0.2120 +10801TIP3 H187795 0.591 4.161 9.599 -0.3902 -2.2441 -0.0290 +10801TIP3 H287796 0.643 4.051 9.509 1.9590 1.4856 -3.5522 +10802TIP3 OH287797 10.948 7.955 14.200 0.1472 0.3347 -0.2276 +10802TIP3 H187798 10.879 7.991 14.145 0.8261 -0.3901 -1.5943 +10802TIP3 H287799 10.954 8.016 14.274 -2.1289 0.2773 0.1019 +10803TIP3 OH287800 10.932 5.610 10.548 0.0767 -0.3347 0.0361 +10803TIP3 H187801 10.935 5.517 10.526 1.8721 -0.8641 2.1656 +10803TIP3 H287802 10.884 5.614 10.630 0.5341 0.5227 0.2758 +10804TIP3 OH287803 8.345 6.747 13.621 -0.5351 -0.5441 0.5712 +10804TIP3 H187804 8.300 6.664 13.637 -1.6802 -0.0137 0.2498 +10804TIP3 H287805 8.356 6.750 13.526 1.6409 -1.3743 0.7499 +10805TIP3 OH287806 3.381 8.315 7.996 -0.5080 -0.5138 -0.1228 +10805TIP3 H187807 3.307 8.259 8.021 -1.8334 1.4195 0.5162 +10805TIP3 H287808 3.387 8.305 7.901 -1.4676 -0.8463 -0.1633 +10806TIP3 OH287809 9.157 5.604 10.934 0.0777 0.5790 -0.0416 +10806TIP3 H187810 9.233 5.654 10.964 1.6390 0.2580 -2.9810 +10806TIP3 H287811 9.121 5.655 10.862 -0.9367 -0.4914 -0.3343 +10807TIP3 OH287812 9.331 4.861 4.452 0.5415 0.1076 0.1841 +10807TIP3 H187813 9.310 4.933 4.392 -0.3380 -0.4987 -0.2697 +10807TIP3 H287814 9.426 4.864 4.460 0.6072 0.7011 -0.6212 +10808TIP3 OH287815 8.876 4.441 7.681 -0.0343 -0.1479 -0.2311 +10808TIP3 H187816 8.889 4.424 7.587 -1.2278 0.0381 -0.4484 +10808TIP3 H287817 8.965 4.453 7.715 0.3475 1.4288 -1.6521 +10809TIP3 OH287818 2.212 2.458 9.895 0.5290 0.1169 -0.1705 +10809TIP3 H187819 2.241 2.405 9.969 1.6107 -1.4420 -1.6238 +10809TIP3 H287820 2.259 2.541 9.905 1.4014 -0.4239 0.3869 +10810TIP3 OH287821 1.972 9.981 8.575 0.3775 0.2288 -0.3532 +10810TIP3 H187822 1.905 9.922 8.609 1.0462 1.3045 3.3356 +10810TIP3 H287823 2.051 9.928 8.568 0.4362 0.1462 0.7655 +10811TIP3 OH287824 2.701 5.654 13.797 -0.3140 -0.3040 0.5707 +10811TIP3 H187825 2.664 5.597 13.864 1.3340 -1.8435 0.2639 +10811TIP3 H287826 2.625 5.691 13.751 -1.4421 -0.5168 2.2009 +10812TIP3 OH287827 4.147 0.505 10.391 0.1460 -0.5668 0.4866 +10812TIP3 H187828 4.073 0.465 10.435 -0.6090 0.5920 0.3164 +10812TIP3 H287829 4.162 0.452 10.313 -0.9159 -0.4448 0.1941 +10813TIP3 OH287830 3.731 11.062 15.454 0.1213 0.1225 -0.1750 +10813TIP3 H187831 3.728 11.003 15.379 -1.3730 0.1282 -0.1620 +10813TIP3 H287832 3.821 11.093 15.457 0.3706 -0.3761 -1.5822 +10814TIP3 OH287833 8.080 0.561 16.049 -0.9522 0.2645 0.1524 +10814TIP3 H187834 8.003 0.618 16.045 -2.2994 -1.5373 -0.9624 +10814TIP3 H287835 8.114 0.560 15.960 -0.9616 -0.6761 0.1476 +10815TIP3 OH287836 0.360 7.502 12.847 0.2259 0.0032 0.1865 +10815TIP3 H187837 0.334 7.550 12.925 0.5909 1.3444 -0.4885 +10815TIP3 H287838 0.454 7.486 12.859 0.3301 0.4048 -0.0621 +10816TIP3 OH287839 9.991 11.640 16.467 0.3346 -0.1049 0.9669 +10816TIP3 H187840 9.965 11.572 16.405 0.3898 -0.6320 1.5139 +10816TIP3 H287841 10.062 11.687 16.423 -2.2052 2.1158 -1.0605 +10817TIP3 OH287842 8.445 11.715 12.721 -0.0307 0.0189 -0.0849 +10817TIP3 H187843 8.407 11.661 12.790 0.1680 0.4006 0.3252 +10817TIP3 H287844 8.517 11.662 12.687 -0.8603 -0.6729 -0.8091 +10818TIP3 OH287845 8.851 7.506 14.737 -0.3450 0.3099 0.1899 +10818TIP3 H187846 8.848 7.458 14.655 -0.9422 -2.4969 1.7392 +10818TIP3 H287847 8.908 7.454 14.793 -0.0785 2.0639 1.6368 +10819TIP3 OH287848 2.303 9.004 8.460 -0.2050 0.0426 -0.4006 +10819TIP3 H187849 2.274 9.063 8.530 -1.9364 -0.4733 -0.6491 +10819TIP3 H287850 2.230 8.944 8.446 1.2258 -1.7713 -0.6231 +10820TIP3 OH287851 2.204 8.353 8.179 0.0495 -0.4908 0.4653 +10820TIP3 H187852 2.244 8.294 8.114 1.9517 1.5643 -0.3424 +10820TIP3 H287853 2.126 8.386 8.135 0.7351 0.0412 -0.4078 +10821TIP3 OH287854 2.347 1.740 7.516 0.0470 -0.0288 0.3180 +10821TIP3 H187855 2.369 1.679 7.586 1.5125 0.3802 0.2483 +10821TIP3 H287856 2.428 1.789 7.500 -1.1517 2.2640 0.6911 +10822TIP3 OH287857 3.280 3.567 10.750 -0.3606 -0.9096 0.0480 +10822TIP3 H187858 3.294 3.531 10.838 -0.8137 -1.9246 -0.2823 +10822TIP3 H287859 3.297 3.661 10.760 -0.8485 -0.9357 1.3121 +10823TIP3 OH287860 5.869 1.037 11.391 0.1490 -0.0722 0.2717 +10823TIP3 H187861 5.890 0.947 11.415 1.2535 -0.2080 -1.0627 +10823TIP3 H287862 5.949 1.086 11.411 0.4068 0.1484 -1.1372 +10824TIP3 OH287863 8.398 7.165 10.524 0.3686 0.1817 -0.6310 +10824TIP3 H187864 8.424 7.077 10.549 -0.8970 -0.0402 -0.0262 +10824TIP3 H287865 8.440 7.179 10.439 0.1365 -1.2271 -1.0007 +10825TIP3 OH287866 8.644 2.630 13.692 -0.3774 0.5185 -0.6562 +10825TIP3 H187867 8.712 2.579 13.646 -1.5199 0.1845 -2.0500 +10825TIP3 H287868 8.617 2.574 13.765 -0.0382 0.1120 -0.8376 +10826TIP3 OH287869 8.159 8.937 9.788 -0.2703 0.2308 -0.1472 +10826TIP3 H187870 8.101 8.870 9.824 -1.2783 0.5599 -1.0933 +10826TIP3 H287871 8.168 8.912 9.696 0.3261 0.7265 -0.2240 +10827TIP3 OH287872 5.872 9.509 11.161 -0.0885 -0.1623 0.1767 +10827TIP3 H187873 5.950 9.557 11.133 1.0621 -1.4695 1.0128 +10827TIP3 H287874 5.891 9.417 11.139 -1.8966 -0.3711 -0.6679 +10828TIP3 OH287875 3.626 3.670 8.671 -0.3697 -0.1298 0.0445 +10828TIP3 H187876 3.671 3.677 8.587 -1.2476 -1.0753 -0.5184 +10828TIP3 H287877 3.642 3.754 8.714 0.2980 0.2683 -0.9583 +10829TIP3 OH287878 1.800 2.417 8.315 -0.0456 -0.2446 0.0429 +10829TIP3 H187879 1.720 2.468 8.321 -1.0424 -1.8413 1.1167 +10829TIP3 H287880 1.793 2.371 8.231 0.2166 0.3639 -0.3125 +10830TIP3 OH287881 10.314 11.524 12.650 0.1216 -0.1505 0.3863 +10830TIP3 H187882 10.307 11.506 12.744 -1.9567 -0.4815 0.2185 +10830TIP3 H287883 10.321 11.437 12.610 -0.0769 -0.0642 0.1657 +10831TIP3 OH287884 0.434 6.172 11.622 0.0671 -0.5699 -0.1048 +10831TIP3 H187885 0.445 6.232 11.696 -1.3960 -0.8667 0.3976 +10831TIP3 H287886 0.399 6.092 11.661 -0.1073 -0.9571 -1.0338 +10832TIP3 OH287887 4.790 3.718 13.353 0.2684 0.2473 0.0387 +10832TIP3 H187888 4.747 3.721 13.268 2.1455 1.5028 -0.9465 +10832TIP3 H287889 4.732 3.767 13.411 -0.1495 0.9849 -0.9737 +10833TIP3 OH287890 10.366 11.025 12.516 -0.0922 -0.4162 0.8292 +10833TIP3 H187891 10.319 10.944 12.499 2.3711 -1.7667 0.0137 +10833TIP3 H287892 10.428 11.003 12.586 0.9932 0.5955 0.2200 +10834TIP3 OH287893 10.956 4.383 8.751 -0.1916 -0.2659 0.2961 +10834TIP3 H187894 10.877 4.330 8.755 0.1145 -0.7445 0.1006 +10834TIP3 H287895 11.018 4.331 8.700 0.2629 0.0868 0.4741 +10835TIP3 OH287896 4.233 6.546 8.401 -0.4831 0.1084 -0.1879 +10835TIP3 H187897 4.283 6.530 8.481 0.0561 -0.5403 -0.6465 +10835TIP3 H287898 4.162 6.604 8.429 0.7347 1.3859 0.3928 +10836TIP3 OH287899 4.949 2.345 8.369 0.3733 0.1970 -0.4179 +10836TIP3 H187900 5.037 2.367 8.400 -0.9594 1.8732 2.6350 +10836TIP3 H287901 4.930 2.409 8.301 1.1124 0.4846 -0.3586 +10837TIP3 OH287902 10.212 7.817 9.120 0.3790 -0.4891 -0.2151 +10837TIP3 H187903 10.126 7.856 9.132 0.4160 -0.5449 0.2583 +10837TIP3 H287904 10.229 7.823 9.026 0.8072 1.5688 -0.0565 +10838TIP3 OH287905 2.331 1.094 13.003 -0.1263 -0.6989 -0.6590 +10838TIP3 H187906 2.238 1.104 13.025 0.4346 -0.0725 1.8373 +10838TIP3 H287907 2.351 1.168 12.946 -0.3306 1.7093 2.1594 +10839TIP3 OH287908 5.244 3.329 14.142 0.3729 0.3997 0.2050 +10839TIP3 H187909 5.167 3.380 14.118 0.2723 0.3590 0.4424 +10839TIP3 H287910 5.303 3.392 14.183 0.4425 0.4201 0.0730 +10840TIP3 OH287911 6.668 7.078 9.572 -0.4696 0.2059 0.0908 +10840TIP3 H187912 6.742 7.089 9.512 -1.2012 1.5992 -0.6028 +10840TIP3 H287913 6.676 7.152 9.633 -1.0139 0.0832 0.3102 +10841TIP3 OH287914 11.148 0.594 8.201 -0.0815 0.1823 -0.2808 +10841TIP3 H187915 11.083 0.586 8.131 -0.7163 -0.9155 0.4025 +10841TIP3 H287916 11.109 0.657 8.262 -1.0992 -1.3512 0.7156 +10842TIP3 OH287917 9.555 8.560 12.557 0.2597 0.0674 0.2940 +10842TIP3 H187918 9.575 8.574 12.649 1.1461 -3.0624 0.7065 +10842TIP3 H287919 9.639 8.570 12.512 1.1520 -3.9103 0.7326 +10843TIP3 OH287920 4.445 10.629 12.701 0.3210 -0.7604 0.3112 +10843TIP3 H187921 4.382 10.631 12.773 -1.9207 0.3688 -1.5314 +10843TIP3 H287922 4.413 10.560 12.643 1.1579 -0.6062 -0.3545 +10844TIP3 OH287923 4.017 3.382 14.125 0.2773 0.9528 0.7226 +10844TIP3 H187924 4.072 3.439 14.071 0.3718 -0.7476 -1.1141 +10844TIP3 H287925 4.078 3.322 14.167 0.0752 1.3163 1.5554 +10845TIP3 OH287926 0.305 2.640 13.492 -0.1083 -0.2052 0.4100 +10845TIP3 H187927 0.306 2.604 13.403 0.5648 0.2472 0.2262 +10845TIP3 H287928 0.265 2.572 13.545 0.1767 -0.7914 -0.1147 +10846TIP3 OH287929 10.997 7.420 9.155 -0.1893 0.4567 -0.1725 +10846TIP3 H187930 10.913 7.374 9.150 -0.1828 0.3614 0.4685 +10846TIP3 H287931 11.053 7.376 9.092 -0.6558 0.5987 -0.6940 +10847TIP3 OH287932 4.329 5.949 13.128 0.0677 0.1415 0.0859 +10847TIP3 H187933 4.307 5.974 13.218 -0.6591 0.7942 -0.2599 +10847TIP3 H287934 4.289 6.017 13.074 -0.9972 -1.1596 -0.8331 +10848TIP3 OH287935 3.007 10.621 10.794 -0.5379 -0.1665 0.4119 +10848TIP3 H187936 3.051 10.610 10.878 -1.2916 0.4313 0.9022 +10848TIP3 H287937 3.017 10.536 10.751 0.1390 -0.3786 0.9683 +10849TIP3 OH287938 5.224 0.545 13.341 -0.1477 -0.1319 -0.1208 +10849TIP3 H187939 5.212 0.553 13.435 -0.8964 0.6965 -0.2754 +10849TIP3 H287940 5.317 0.524 13.330 0.2111 0.9212 0.7499 +10850TIP3 OH287941 2.594 9.650 8.142 -0.3633 -0.1519 -0.2303 +10850TIP3 H187942 2.674 9.597 8.140 -0.2011 0.0796 0.0644 +10850TIP3 H287943 2.607 9.716 8.074 1.2401 2.0825 2.0577 +10851TIP3 OH287944 7.569 1.382 9.003 0.0653 -0.0033 -0.2427 +10851TIP3 H187945 7.593 1.438 9.077 0.6402 -1.0932 0.4219 +10851TIP3 H287946 7.652 1.358 8.962 -0.2073 0.0507 -0.8374 +10852TIP3 OH287947 7.250 3.943 13.247 -0.3838 0.7752 0.1606 +10852TIP3 H187948 7.257 3.849 13.263 -0.5765 0.1476 -2.8454 +10852TIP3 H287949 7.340 3.974 13.245 -0.1276 0.0560 -1.4705 +10853TIP3 OH287950 5.391 10.407 7.986 -0.1186 0.5990 0.4215 +10853TIP3 H187951 5.436 10.489 8.006 0.6196 0.4225 -0.4868 +10853TIP3 H287952 5.450 10.360 7.928 -0.0559 -1.0414 1.7278 +10854TIP3 OH287953 6.989 8.769 12.664 0.3300 0.4088 -0.0559 +10854TIP3 H187954 6.978 8.674 12.667 1.3468 0.2976 0.7528 +10854TIP3 H287955 7.078 8.782 12.631 0.5364 1.0419 0.7084 +10855TIP3 OH287956 9.720 7.793 13.918 -0.4340 0.1520 0.0138 +10855TIP3 H187957 9.766 7.772 13.837 -1.1556 -2.1079 0.1266 +10855TIP3 H287958 9.787 7.788 13.986 -0.0126 1.1813 -0.2963 +10856TIP3 OH287959 11.478 7.050 15.581 -0.1200 0.5237 -0.1429 +10856TIP3 H187960 11.530 7.012 15.652 1.2499 1.2434 -0.7196 +10856TIP3 H287961 11.463 7.141 15.609 -1.2025 0.2860 0.0769 +10857TIP3 OH287962 11.692 7.301 13.919 -0.9113 0.0477 0.0326 +10857TIP3 H187963 11.715 7.274 13.830 1.3585 0.4841 0.4298 +10857TIP3 H287964 11.676 7.395 13.912 -1.3308 -0.0277 -0.0211 +10858TIP3 OH287965 2.823 10.924 14.640 -0.4321 -0.1869 -0.5272 +10858TIP3 H187966 2.864 11.002 14.676 2.8556 -1.9312 -0.1034 +10858TIP3 H287967 2.774 10.887 14.714 0.8325 -0.2954 0.2747 +10859TIP3 OH287968 2.681 10.126 11.763 0.0241 -0.2823 0.0664 +10859TIP3 H187969 2.719 10.166 11.841 0.7465 1.4742 -1.1193 +10859TIP3 H287970 2.691 10.032 11.777 -0.9473 -0.0911 2.5929 +10860TIP3 OH287971 8.718 4.663 8.156 -0.2703 0.0936 0.2971 +10860TIP3 H187972 8.740 4.577 8.192 -2.9097 -0.4436 0.8405 +10860TIP3 H287973 8.697 4.646 8.064 0.7217 0.4378 0.0035 +10861TIP3 OH287974 5.755 2.688 14.743 -0.4205 -0.7538 0.4946 +10861TIP3 H187975 5.825 2.724 14.796 -0.3844 -0.2192 0.0905 +10861TIP3 H287976 5.680 2.746 14.758 -0.5560 -0.8903 0.3551 +10862TIP3 OH287977 8.624 0.796 11.793 0.0721 0.1195 -0.3599 +10862TIP3 H187978 8.624 0.891 11.785 2.1262 0.2450 0.5826 +10862TIP3 H287979 8.646 0.779 11.885 -0.2026 -1.2729 -0.5230 +10863TIP3 OH287980 3.885 2.980 8.541 -0.0112 -0.9516 -0.2147 +10863TIP3 H187981 3.934 2.944 8.615 0.3438 0.7856 0.4449 +10863TIP3 H287982 3.948 3.035 8.496 0.1102 -2.8529 -2.5473 +10864TIP3 OH287983 3.026 1.390 10.258 -0.2898 -0.0847 0.1425 +10864TIP3 H187984 3.112 1.385 10.217 -0.1479 0.5268 0.3517 +10864TIP3 H287985 3.021 1.312 10.314 -0.2673 -0.6344 -0.6002 +10865TIP3 OH287986 5.079 7.757 9.880 -0.2356 0.1914 -0.5365 +10865TIP3 H187987 5.004 7.782 9.826 0.0488 1.4653 -0.3914 +10865TIP3 H287988 5.152 7.753 9.818 -0.5536 -1.9852 -0.8447 +10866TIP3 OH287989 7.523 7.673 12.760 -0.2956 0.0813 -0.3592 +10866TIP3 H187990 7.581 7.645 12.831 -0.8787 0.9405 0.4891 +10866TIP3 H287991 7.502 7.764 12.782 -0.2928 0.4351 -1.7729 +10867TIP3 OH287992 10.370 10.775 10.061 0.0382 0.0565 0.2156 +10867TIP3 H187993 10.343 10.864 10.083 2.6140 1.6079 -2.1757 +10867TIP3 H287994 10.288 10.729 10.043 -1.3377 2.5566 -0.4078 +10868TIP3 OH287995 6.160 10.889 8.725 0.3144 -0.3021 -0.4365 +10868TIP3 H187996 6.198 10.809 8.760 2.5092 0.4197 -0.9937 +10868TIP3 H287997 6.105 10.923 8.795 -1.3307 -2.6565 -0.4783 +10869TIP3 OH287998 7.044 5.570 12.353 0.5936 -0.0636 -0.6356 +10869TIP3 H187999 7.084 5.657 12.349 0.2894 0.0761 -0.6768 +10869TIP3 H288000 6.986 5.574 12.429 1.0889 -0.4518 -0.2299 +10870TIP3 OH288001 8.031 11.054 14.476 -0.0847 -0.1871 0.4607 +10870TIP3 H188002 8.098 11.000 14.436 1.8392 1.7213 0.8715 +10870TIP3 H288003 7.949 11.027 14.435 1.3141 -0.6261 -2.2504 +10871TIP3 OH288004 2.760 3.098 11.668 0.0838 -0.1792 -0.5899 +10871TIP3 H188005 2.682 3.146 11.695 -0.9417 -1.8255 -0.4982 +10871TIP3 H288006 2.766 3.024 11.729 0.8112 -0.9371 -1.5324 +10872TIP3 OH288007 2.037 1.015 13.254 0.0097 -0.0094 -0.0396 +10872TIP3 H188008 2.118 0.967 13.239 0.9141 1.2915 0.5210 +10872TIP3 H288009 2.051 1.100 13.214 -1.6088 -0.1814 -1.1125 +10873TIP3 OH288010 10.380 0.127 13.929 0.2583 -0.0111 -0.4196 +10873TIP3 H188011 10.315 0.156 13.865 -0.1305 0.0939 0.0109 +10873TIP3 H288012 10.423 0.052 13.888 -0.8252 -0.7155 -0.3261 +10874TIP3 OH288013 4.516 3.463 13.817 0.1907 0.4706 -1.0578 +10874TIP3 H188014 4.489 3.434 13.730 -1.6445 0.3802 -0.4911 +10874TIP3 H288015 4.475 3.400 13.877 0.8165 0.9620 -0.0921 +10875TIP3 OH288016 8.999 1.811 12.231 -0.0987 -0.2070 -0.4017 +10875TIP3 H188017 9.087 1.797 12.197 0.9039 -0.8820 2.2147 +10875TIP3 H288018 8.983 1.905 12.221 0.2023 -0.3236 -2.3639 +10876TIP3 OH288019 1.687 7.819 12.572 -0.6989 -0.7575 0.6664 +10876TIP3 H188020 1.680 7.724 12.570 0.2951 -0.8286 -0.0832 +10876TIP3 H288021 1.774 7.836 12.608 -0.1033 -0.1878 -0.9637 +10877TIP3 OH288022 8.000 4.258 12.566 -0.5121 -0.3358 -0.1284 +10877TIP3 H188023 7.986 4.262 12.471 1.2526 0.0575 -0.4212 +10877TIP3 H288024 8.094 4.273 12.576 -0.1774 -2.8970 1.5040 +10878TIP3 OH288025 4.548 9.702 13.469 0.0135 -0.0707 -0.3331 +10878TIP3 H188026 4.628 9.708 13.417 0.8811 -0.5879 0.8793 +10878TIP3 H288027 4.486 9.761 13.426 1.1366 0.5422 -1.1526 +10879TIP3 OH288028 6.651 5.285 15.187 -0.0186 -0.4535 0.0041 +10879TIP3 H188029 6.725 5.297 15.247 0.1155 0.3935 -0.3210 +10879TIP3 H288030 6.601 5.213 15.225 0.3137 -0.2293 0.8862 +10880TIP3 OH288031 4.297 11.375 9.525 0.3037 -0.4078 -0.4394 +10880TIP3 H188032 4.359 11.303 9.539 -0.6043 -1.2227 -0.5554 +10880TIP3 H288033 4.351 11.445 9.488 0.7833 -1.9058 -2.8217 +10881TIP3 OH288034 4.726 5.547 9.502 0.2655 0.2379 0.3708 +10881TIP3 H188035 4.793 5.508 9.558 1.5234 0.6548 -0.7752 +10881TIP3 H288036 4.712 5.634 9.538 1.9075 0.9350 -0.5562 +10882TIP3 OH288037 8.545 9.175 14.474 0.7712 0.8683 -0.4199 +10882TIP3 H188038 8.616 9.128 14.430 0.3188 -0.1200 -0.1412 +10882TIP3 H288039 8.578 9.264 14.486 1.4382 0.7822 -1.4815 +10883TIP3 OH288040 10.883 2.861 14.204 0.3999 -0.1011 -0.2156 +10883TIP3 H188041 10.821 2.903 14.263 0.1603 -0.3253 -0.3086 +10883TIP3 H288042 10.831 2.800 14.153 0.3919 0.9024 -1.4717 +10884TIP3 OH288043 5.109 0.247 11.536 -0.0041 -0.2725 0.2895 +10884TIP3 H188044 5.170 0.263 11.607 -0.7746 1.3983 0.6298 +10884TIP3 H288045 5.029 0.293 11.561 0.0770 1.4313 -2.1429 +10885TIP3 OH288046 1.853 11.587 14.942 -1.1051 -0.2821 -0.2711 +10885TIP3 H188047 1.864 11.682 14.933 -0.7158 -0.2980 0.0201 +10885TIP3 H288048 1.865 11.570 15.035 -0.6961 -0.6772 -0.3924 +10886TIP3 OH288049 5.786 11.533 10.776 -0.5714 0.5440 0.4337 +10886TIP3 H188050 5.692 11.520 10.760 -0.6465 0.0167 1.2593 +10886TIP3 H288051 5.794 11.531 10.871 0.5359 -1.3575 0.3548 +10887TIP3 OH288052 5.324 4.280 11.449 0.4419 0.2546 0.3159 +10887TIP3 H188053 5.235 4.301 11.478 -0.1845 -2.4627 0.6688 +10887TIP3 H288054 5.361 4.231 11.523 1.8644 0.4673 -0.2399 +10888TIP3 OH288055 10.393 1.635 15.461 0.0608 0.4931 0.0657 +10888TIP3 H188056 10.414 1.726 15.444 1.9577 0.2588 0.8685 +10888TIP3 H288057 10.352 1.635 15.547 -1.0424 0.6929 -0.4448 +10889TIP3 OH288058 9.320 9.312 9.680 -0.1950 -0.0637 0.3140 +10889TIP3 H188059 9.390 9.246 9.680 1.1510 1.2979 0.8404 +10889TIP3 H288060 9.284 9.309 9.592 1.4914 0.1225 -0.4223 +10890TIP3 OH288061 3.735 0.137 9.761 0.6299 0.1165 0.4247 +10890TIP3 H188062 3.743 0.080 9.838 1.3761 -0.5310 -0.1239 +10890TIP3 H288063 3.649 0.115 9.724 0.9836 -0.7891 0.1209 +10891TIP3 OH288064 3.789 8.632 12.491 0.4938 -0.1314 -0.4065 +10891TIP3 H188065 3.713 8.614 12.546 -0.0904 -0.5981 -1.3287 +10891TIP3 H288066 3.769 8.589 12.408 1.8761 -0.4599 -0.5989 +10892TIP3 OH288067 7.097 4.974 11.942 0.1438 0.2511 -0.5963 +10892TIP3 H188068 7.068 5.032 12.013 0.3336 0.1514 -0.4380 +10892TIP3 H288069 7.164 5.024 11.896 0.0330 0.3088 -0.6965 +10893TIP3 OH288070 3.712 10.425 13.742 0.2085 -0.5749 -0.2300 +10893TIP3 H188071 3.739 10.336 13.722 -0.8617 -0.6479 -1.4741 +10893TIP3 H288072 3.725 10.473 13.660 0.4941 0.3578 0.3372 +10894TIP3 OH288073 4.164 10.585 10.051 0.1105 0.1134 0.0291 +10894TIP3 H188074 4.108 10.587 9.974 0.4551 -1.3442 -0.2871 +10894TIP3 H288075 4.110 10.623 10.121 -1.5149 -1.6640 -0.1474 +10895TIP3 OH288076 8.467 2.862 9.888 0.3211 0.3127 0.1110 +10895TIP3 H188077 8.448 2.942 9.937 -0.7897 -0.3364 0.7641 +10895TIP3 H288078 8.495 2.893 9.802 1.2883 1.4325 0.8092 +10896TIP3 OH288079 8.442 3.119 15.368 0.0705 0.1613 0.2618 +10896TIP3 H188080 8.471 3.210 15.359 1.7291 -0.2685 0.8697 +10896TIP3 H288081 8.413 3.094 15.280 2.1273 0.4880 -0.5640 +10897TIP3 OH288082 9.881 11.579 10.561 -0.1251 0.0500 0.2141 +10897TIP3 H188083 9.945 11.609 10.625 -0.4302 0.3034 0.4018 +10897TIP3 H288084 9.856 11.658 10.513 -2.3591 0.4932 1.9573 +10898TIP3 OH288085 5.686 0.458 10.310 0.2419 -0.4552 0.0017 +10898TIP3 H188086 5.607 0.477 10.360 0.8549 0.0999 0.7943 +10898TIP3 H288087 5.719 0.376 10.348 1.3465 0.5751 1.3622 +10899TIP3 OH288088 8.157 7.546 8.735 0.1289 0.4613 0.3038 +10899TIP3 H188089 8.148 7.601 8.813 -0.1252 0.2413 0.4291 +10899TIP3 H288090 8.208 7.600 8.674 1.3509 0.1825 1.0467 +10900TIP3 OH288091 3.127 1.219 15.649 -0.2902 -0.3421 -0.4822 +10900TIP3 H188092 3.188 1.237 15.720 -0.7859 4.2191 -0.9056 +10900TIP3 H288093 3.051 1.179 15.692 0.1890 0.5376 1.2905 +10901TIP3 OH288094 0.029 3.712 12.328 -0.2097 -0.4643 -0.0728 +10901TIP3 H188095 0.094 3.643 12.339 -0.1172 -0.3558 0.0687 +10901TIP3 H288096 0.046 3.773 12.400 1.9108 1.4672 -2.0363 +10902TIP3 OH288097 4.326 5.896 12.271 0.3526 0.3390 -0.7545 +10902TIP3 H188098 4.271 5.905 12.349 0.7312 1.3016 -0.5806 +10902TIP3 H288099 4.341 5.802 12.263 1.7432 0.3162 1.3535 +10903TIP3 OH288100 1.759 0.576 15.508 0.0134 0.1474 0.2526 +10903TIP3 H188101 1.712 0.574 15.425 2.6272 0.7266 -1.3662 +10903TIP3 H288102 1.713 0.642 15.560 -1.4180 0.0863 -0.8851 +10904TIP3 OH288103 8.371 7.346 15.354 0.1245 0.5691 0.0807 +10904TIP3 H188104 8.341 7.389 15.274 -0.2019 0.6711 0.2562 +10904TIP3 H288105 8.373 7.253 15.331 0.7637 0.6632 -0.2789 +10905TIP3 OH288106 6.731 1.302 8.972 0.3480 0.1191 0.0746 +10905TIP3 H188107 6.696 1.215 8.954 -1.2844 1.0896 -1.6888 +10905TIP3 H288108 6.690 1.327 9.055 0.2825 -0.4862 0.2329 +10906TIP3 OH288109 5.684 10.997 12.431 -0.0882 0.0416 -0.0992 +10906TIP3 H188110 5.738 10.958 12.362 0.8025 1.7574 -0.4332 +10906TIP3 H288111 5.703 10.944 12.508 -0.3175 -1.2853 -0.9191 +10907TIP3 OH288112 10.554 6.226 10.494 -0.1239 0.2760 -0.1857 +10907TIP3 H188113 10.475 6.230 10.548 1.4613 1.3467 2.2700 +10907TIP3 H288114 10.592 6.140 10.512 0.7692 0.8951 1.0802 +10908TIP3 OH288115 6.789 0.455 13.396 0.0887 0.0769 0.3613 +10908TIP3 H188116 6.777 0.527 13.335 0.4733 0.5433 0.8237 +10908TIP3 H288117 6.752 0.487 13.479 2.5090 0.7511 1.2644 +10909TIP3 OH288118 4.411 7.999 10.201 0.5312 -0.2081 0.0329 +10909TIP3 H188119 4.326 8.038 10.221 -0.2929 -1.1740 -1.3541 +10909TIP3 H288120 4.414 7.998 10.105 1.8912 -0.6592 0.0626 +10910TIP3 OH288121 6.340 1.340 8.304 0.1578 -0.3634 0.0051 +10910TIP3 H188122 6.389 1.407 8.351 1.8722 -2.0464 0.7552 +10910TIP3 H288123 6.407 1.279 8.273 -1.2258 -1.0392 -1.7981 +10911TIP3 OH288124 0.585 9.474 8.712 0.1526 -0.1697 -0.2413 +10911TIP3 H188125 0.616 9.502 8.626 0.4517 0.5286 0.0856 +10911TIP3 H288126 0.506 9.526 8.727 1.6516 1.8771 1.1135 +10912TIP3 OH288127 7.879 8.468 11.928 -0.1658 0.0821 -0.1656 +10912TIP3 H188128 7.900 8.531 11.997 2.0126 0.1355 -0.8051 +10912TIP3 H288129 7.883 8.518 11.847 1.0711 -0.7188 -0.6326 +10913TIP3 OH288130 1.420 10.889 13.344 -0.7661 -0.0734 -0.1961 +10913TIP3 H188131 1.471 10.970 13.340 -0.5400 -0.1756 0.5287 +10913TIP3 H288132 1.430 10.851 13.257 -0.1305 0.2277 -0.2635 +10914TIP3 OH288133 6.022 8.710 16.969 -0.1315 0.6630 -0.1687 +10914TIP3 H188134 6.113 8.711 16.999 0.2449 0.4103 -1.2739 +10914TIP3 H288135 6.001 8.802 16.954 -0.4317 0.8274 1.1439 +10915TIP3 OH288136 8.746 1.528 15.233 -0.1532 -0.4525 0.0954 +10915TIP3 H188137 8.672 1.531 15.294 0.4018 0.1446 0.7641 +10915TIP3 H288138 8.725 1.594 15.167 0.1323 0.2884 0.7202 +10916TIP3 OH288139 4.348 11.616 16.786 -0.0113 -0.0435 0.2377 +10916TIP3 H188140 4.328 11.575 16.870 1.3833 -1.0763 0.1024 +10916TIP3 H288141 4.284 11.577 16.726 -0.5459 0.1566 0.6630 +10917TIP3 OH288142 11.438 8.870 9.935 -0.0002 0.7134 -0.0746 +10917TIP3 H188143 11.500 8.850 9.865 0.0654 -0.7893 0.3834 +10917TIP3 H288144 11.376 8.797 9.934 -0.9651 1.4935 0.3894 +10918TIP3 OH288145 6.930 9.007 14.961 0.1244 -0.5532 0.1116 +10918TIP3 H188146 6.847 8.968 14.988 -0.8421 -0.4896 -2.4603 +10918TIP3 H288147 6.921 9.100 14.980 0.0944 -0.7124 0.9026 +10919TIP3 OH288148 7.893 8.673 9.596 0.0914 -0.3544 -0.3656 +10919TIP3 H188149 7.889 8.740 9.664 0.0474 0.3771 -1.0767 +10919TIP3 H288150 7.824 8.610 9.620 -0.1385 0.0641 0.0814 +10920TIP3 OH288151 11.130 9.039 9.337 0.3273 0.0763 0.1949 +10920TIP3 H188152 11.127 9.133 9.357 0.8016 0.2993 -0.6929 +10920TIP3 H288153 11.207 9.030 9.281 -0.4264 -0.6399 -0.7499 +10921TIP3 OH288154 11.251 9.082 9.951 -0.6801 -0.5071 -0.2564 +10921TIP3 H188155 11.315 9.011 9.949 -0.9161 -0.7359 0.1224 +10921TIP3 H288156 11.220 9.089 9.861 -1.3481 -1.5326 -0.1234 +10922TIP3 OH288157 9.321 9.070 11.648 0.0640 -0.5708 0.6722 +10922TIP3 H188158 9.393 9.091 11.707 -0.1570 -1.2308 1.1789 +10922TIP3 H288159 9.252 9.037 11.704 -1.1196 1.1977 0.3429 +10923TIP3 OH288160 6.250 8.773 7.749 -0.3774 -0.5677 0.5395 +10923TIP3 H188161 6.252 8.868 7.739 2.1028 -0.6706 -0.6731 +10923TIP3 H288162 6.278 8.758 7.840 0.4053 -0.1445 0.3772 +10924TIP3 OH288163 0.078 8.215 12.310 -0.4722 -0.0127 -0.5799 +10924TIP3 H188164 0.173 8.203 12.315 -0.3085 1.0208 -0.9937 +10924TIP3 H288165 0.042 8.144 12.363 0.6257 1.2810 2.0693 +10925TIP3 OH288166 7.742 2.720 12.882 -0.9095 -0.7044 -0.0385 +10925TIP3 H188167 7.837 2.726 12.889 -0.9716 -0.6606 1.0851 +10925TIP3 H288168 7.723 2.627 12.889 -1.0236 -0.6007 1.4062 +10926TIP3 OH288169 7.993 6.592 8.840 -0.2790 0.4730 0.1811 +10926TIP3 H188170 8.015 6.531 8.770 0.5402 0.4625 0.4374 +10926TIP3 H288171 8.009 6.543 8.921 -0.3812 0.7713 0.3865 +10927TIP3 OH288172 0.862 7.681 14.079 -0.3131 0.1920 0.5367 +10927TIP3 H188173 0.776 7.724 14.089 -0.2953 0.8901 -1.6753 +10927TIP3 H288174 0.852 7.626 14.002 0.5318 -1.6879 1.7075 +10928TIP3 OH288175 6.762 2.566 14.692 0.2477 -0.1966 -0.0698 +10928TIP3 H188176 6.693 2.595 14.633 0.6550 -0.2193 -0.5668 +10928TIP3 H288177 6.741 2.475 14.712 -1.5063 0.5984 2.1657 +10929TIP3 OH288178 9.392 1.935 13.892 0.0158 0.2414 -0.1049 +10929TIP3 H188179 9.309 1.916 13.937 -0.3140 -1.2660 -1.2526 +10929TIP3 H288180 9.456 1.944 13.963 -0.7290 -0.7338 0.7260 +10930TIP3 OH288181 2.037 5.311 9.948 -0.9337 0.2099 -0.8478 +10930TIP3 H188182 1.974 5.251 9.988 0.3184 -1.7997 -1.7750 +10930TIP3 H288183 1.982 5.374 9.900 -2.3148 0.6358 1.1297 +10931TIP3 OH288184 2.019 5.705 8.836 0.2584 0.3907 0.3163 +10931TIP3 H188185 2.078 5.665 8.900 -0.1033 -0.0940 0.3559 +10931TIP3 H288186 2.045 5.666 8.752 -0.1323 0.0221 0.3631 +10932TIP3 OH288187 9.922 3.197 21.678 0.4816 0.4222 0.3499 +10932TIP3 H188188 9.849 3.194 21.617 0.1990 1.8619 0.5941 +10932TIP3 H288189 9.882 3.205 21.764 0.9029 2.6037 0.3897 +10933TIP3 OH288190 9.617 2.552 10.354 -0.0468 0.5623 0.4640 +10933TIP3 H188191 9.629 2.461 10.383 -0.5361 0.2768 -0.2073 +10933TIP3 H288192 9.696 2.596 10.382 1.2853 -0.5992 -1.2337 +10934TIP3 OH288193 4.357 2.778 13.021 -0.3858 -0.0251 -0.1299 +10934TIP3 H188194 4.271 2.822 13.016 -0.1393 0.4410 -0.3695 +10934TIP3 H288195 4.420 2.848 13.005 0.0162 -0.4844 -0.5924 +10935TIP3 OH288196 1.925 2.468 14.487 -0.0607 0.2412 0.3755 +10935TIP3 H188197 1.976 2.465 14.406 -2.3960 -0.4169 -1.1817 +10935TIP3 H288198 1.985 2.504 14.552 2.1607 0.0439 -1.4431 +10936TIP3 OH288199 4.056 0.412 14.205 -0.1712 -0.3250 0.5374 +10936TIP3 H188200 4.129 0.361 14.170 -0.6541 -0.6004 -0.0769 +10936TIP3 H288201 4.031 0.471 14.134 -1.3656 -1.1117 0.2767 +10937TIP3 OH288202 8.418 2.469 10.678 -0.0905 0.4431 0.6595 +10937TIP3 H188203 8.481 2.485 10.748 0.4202 1.0380 0.0822 +10937TIP3 H288204 8.335 2.504 10.712 0.9774 4.7273 -0.5636 +10938TIP3 OH288205 5.321 8.304 11.766 -0.1997 0.1641 0.1715 +10938TIP3 H188206 5.298 8.377 11.709 -2.7293 0.1892 1.1090 +10938TIP3 H288207 5.415 8.290 11.751 -0.4587 1.0789 -2.8985 +10939TIP3 OH288208 7.204 5.836 10.433 -0.5510 0.1494 0.1952 +10939TIP3 H188209 7.282 5.779 10.435 0.0979 0.9994 -0.1467 +10939TIP3 H288210 7.131 5.776 10.444 0.1578 -0.6724 0.6011 +10940TIP3 OH288211 5.609 5.302 13.630 -0.1445 0.1822 -0.5989 +10940TIP3 H188212 5.690 5.320 13.583 0.0305 -0.8393 -0.7044 +10940TIP3 H288213 5.541 5.342 13.577 0.3600 1.7888 -0.0812 +10941TIP3 OH288214 7.206 1.831 11.267 0.3038 0.3363 -0.0920 +10941TIP3 H188215 7.220 1.791 11.353 -0.1055 -1.0549 -0.6467 +10941TIP3 H288216 7.185 1.922 11.287 -1.2250 -0.2769 1.3992 +10942TIP3 OH288217 2.361 6.308 7.562 -0.0639 0.6350 -0.4453 +10942TIP3 H188218 2.304 6.251 7.614 0.5321 0.1084 -0.3512 +10942TIP3 H288219 2.306 6.339 7.490 -0.3588 -0.2007 -0.5896 +10943TIP3 OH288220 3.109 11.183 10.933 0.1113 -0.2771 0.2041 +10943TIP3 H188221 3.165 11.235 10.876 0.0032 -1.5051 -1.0836 +10943TIP3 H288222 3.160 11.173 11.013 0.7349 0.5788 -0.0635 +10944TIP3 OH288223 4.706 9.511 13.849 -0.0904 0.2109 0.0684 +10944TIP3 H188224 4.689 9.559 13.930 0.7978 -0.1026 0.4466 +10944TIP3 H288225 4.650 9.554 13.784 -0.0171 1.1472 0.6018 +10945TIP3 OH288226 6.989 11.381 10.014 -0.0298 0.2689 0.2873 +10945TIP3 H188227 7.026 11.293 10.024 -1.6325 -0.4819 -0.1033 +10945TIP3 H288228 6.985 11.415 10.103 1.1788 0.2030 0.3779 +10946TIP3 OH288229 11.677 8.852 13.108 -0.1590 -0.2698 -0.0239 +10946TIP3 H188230 11.642 8.941 13.107 -0.3900 -0.3534 0.4647 +10946TIP3 H288231 11.756 8.856 13.053 0.3644 0.4541 0.7592 +10947TIP3 OH288232 9.321 1.756 12.104 -0.0355 0.0422 -0.2712 +10947TIP3 H188233 9.344 1.664 12.090 0.6899 0.1076 0.4240 +10947TIP3 H288234 9.404 1.798 12.128 -0.0579 1.1929 -2.0555 +10948TIP3 OH288235 7.915 4.995 11.052 -0.5471 -0.3314 -0.3988 +10948TIP3 H188236 7.852 4.926 11.071 0.5717 -1.3265 -0.1933 +10948TIP3 H288237 7.961 5.009 11.135 -0.6566 0.5709 -0.4784 +10949TIP3 OH288238 2.800 5.833 10.603 -0.1688 0.6890 -0.1522 +10949TIP3 H188239 2.822 5.752 10.650 1.0257 1.2079 0.2171 +10949TIP3 H288240 2.809 5.902 10.669 -0.8688 1.1711 -0.5436 +10950TIP3 OH288241 3.044 4.653 11.550 -0.0211 -0.5422 0.3744 +10950TIP3 H188242 2.986 4.631 11.623 -0.9522 -1.2843 -0.5823 +10950TIP3 H288243 3.051 4.749 11.554 1.5358 -0.6555 2.6196 +10951TIP3 OH288244 0.193 9.600 12.480 -0.2319 0.2674 -0.5817 +10951TIP3 H188245 0.166 9.592 12.388 -1.4505 -0.6425 -0.1720 +10951TIP3 H288246 0.168 9.689 12.504 -1.6956 -0.0992 -0.6205 +10952TIP3 OH288247 5.262 7.846 13.682 0.3452 0.0410 0.2630 +10952TIP3 H188248 5.175 7.884 13.668 0.1185 -0.1448 1.1014 +10952TIP3 H288249 5.294 7.824 13.594 0.5367 2.2658 -0.2794 +10953TIP3 OH288250 6.342 7.042 13.189 -0.4425 0.4401 0.1934 +10953TIP3 H188251 6.368 6.995 13.109 0.4983 0.9105 0.2100 +10953TIP3 H288252 6.348 6.977 13.258 -0.7175 0.1731 -0.0281 +10954TIP3 OH288253 0.093 6.605 12.136 0.8615 -0.1224 0.0351 +10954TIP3 H188254 0.034 6.530 12.132 -1.0388 1.2014 1.6390 +10954TIP3 H288255 0.175 6.569 12.170 1.4029 -2.1600 -3.0011 +10955TIP3 OH288256 10.050 6.944 11.565 -0.5041 -0.0794 -0.0451 +10955TIP3 H188257 9.985 6.874 11.568 -2.5631 1.6683 -1.7139 +10955TIP3 H288258 10.003 7.023 11.590 1.8729 0.7812 2.2661 +10956TIP3 OH288259 8.942 4.109 14.525 0.0603 0.0661 -0.1295 +10956TIP3 H188260 9.001 4.145 14.591 -0.7862 0.8438 0.2304 +10956TIP3 H288261 8.996 4.098 14.448 1.2010 -1.3677 0.8387 +10957TIP3 OH288262 6.393 1.253 11.679 -0.3999 -0.0096 0.2076 +10957TIP3 H188263 6.460 1.305 11.724 0.9344 1.5417 -3.1727 +10957TIP3 H288264 6.330 1.318 11.647 -1.2743 -1.0131 -0.1438 +10958TIP3 OH288265 9.671 2.207 10.655 -0.1128 0.1466 -0.0907 +10958TIP3 H188266 9.746 2.150 10.635 -0.3787 -0.1555 -0.2362 +10958TIP3 H288267 9.628 2.165 10.730 0.8330 1.2340 1.0935 +10959TIP3 OH288268 5.583 0.532 15.958 -0.2336 0.2163 0.1332 +10959TIP3 H188269 5.622 0.576 15.883 -0.6646 -0.5448 -0.5493 +10959TIP3 H288270 5.626 0.447 15.962 -0.7085 -0.0211 0.3179 +10960TIP3 OH288271 3.774 8.204 8.880 0.2346 -1.0125 0.0009 +10960TIP3 H188272 3.839 8.147 8.841 0.9736 1.1132 -2.1284 +10960TIP3 H288273 3.746 8.262 8.809 1.6009 3.0900 2.4441 +10961TIP3 OH288274 0.950 5.885 12.894 0.3524 0.4357 0.4651 +10961TIP3 H188275 0.881 5.951 12.903 0.8561 1.1038 -0.4121 +10961TIP3 H288276 1.026 5.923 12.937 1.8810 2.3485 -3.3894 +10962TIP3 OH288277 7.934 1.701 13.934 -0.5096 -0.6903 0.1638 +10962TIP3 H188278 7.989 1.668 14.005 0.6591 -0.0294 -0.4028 +10962TIP3 H288279 7.944 1.796 13.938 -0.4495 -0.6348 -0.8425 +10963TIP3 OH288280 9.380 8.870 15.755 0.3437 0.0696 0.0303 +10963TIP3 H188281 9.432 8.808 15.704 -0.2296 0.1618 -0.6842 +10963TIP3 H288282 9.444 8.918 15.807 1.0009 0.2862 -0.9458 +10964TIP3 OH288283 7.965 1.511 10.948 -0.3903 -0.0087 -0.2294 +10964TIP3 H188284 8.036 1.558 10.992 -2.0291 1.0569 1.3884 +10964TIP3 H288285 7.990 1.512 10.855 1.0826 1.4266 0.1320 +10965TIP3 OH288286 0.219 1.780 8.919 -0.2284 0.4775 0.3274 +10965TIP3 H188287 0.194 1.734 8.839 -0.0450 0.1880 0.4361 +10965TIP3 H288288 0.222 1.712 8.986 -1.0146 0.8149 0.7206 +10966TIP3 OH288289 9.637 9.470 13.863 -0.0954 0.6563 -0.2801 +10966TIP3 H188290 9.670 9.560 13.863 -1.5827 1.2536 1.0956 +10966TIP3 H288291 9.609 9.455 13.773 -0.9562 2.0348 -0.2776 +10967TIP3 OH288292 4.549 5.999 13.365 -0.3692 -0.0747 0.5852 +10967TIP3 H188293 4.616 6.048 13.317 0.2110 -0.4499 1.0094 +10967TIP3 H288294 4.591 5.973 13.447 -0.0186 -2.8799 -0.3796 +10968TIP3 OH288295 4.477 0.536 8.273 0.2604 -0.3759 -0.7836 +10968TIP3 H188296 4.520 0.479 8.336 1.3636 1.1457 -0.1134 +10968TIP3 H288297 4.517 0.514 8.189 0.1864 -1.0401 -0.6513 +10969TIP3 OH288298 3.265 5.642 9.853 0.0829 0.8104 0.6061 +10969TIP3 H188299 3.170 5.646 9.864 0.0454 3.4529 -0.0322 +10969TIP3 H288300 3.282 5.551 9.828 -2.3029 0.3415 0.4312 +10970TIP3 OH288301 1.798 8.333 8.556 -0.1654 0.6020 -0.2304 +10970TIP3 H188302 1.846 8.404 8.599 0.8039 0.9203 -1.7663 +10970TIP3 H288303 1.865 8.282 8.511 -0.8948 -1.0978 0.5303 +10971TIP3 OH288304 3.214 6.841 7.196 0.0871 0.1807 0.0084 +10971TIP3 H188305 3.151 6.769 7.196 -0.3232 0.5324 -0.9228 +10971TIP3 H288306 3.174 6.909 7.142 1.2869 0.3865 -0.6512 +10972TIP3 OH288307 3.905 9.935 11.836 -0.6183 0.7111 -0.0186 +10972TIP3 H188308 3.822 9.907 11.799 -0.4613 -0.4030 0.4039 +10972TIP3 H288309 3.882 9.978 11.918 -0.7900 0.4317 0.0820 +10973TIP3 OH288310 6.922 0.713 12.146 -0.3334 -0.1143 -0.6112 +10973TIP3 H188311 6.973 0.635 12.165 -0.0598 -0.1668 -1.5294 +10973TIP3 H288312 6.973 0.786 12.182 -0.8601 -0.3927 0.7493 +10974TIP3 OH288313 0.179 6.757 9.444 0.3469 0.2577 -0.0368 +10974TIP3 H188314 0.157 6.828 9.384 -0.8045 -0.2478 -0.2497 +10974TIP3 H288315 0.109 6.692 9.430 1.6659 -1.1659 -0.2572 +10975TIP3 OH288316 8.708 7.048 8.797 -0.0980 -0.4659 0.1112 +10975TIP3 H188317 8.743 7.098 8.871 0.9363 -0.5810 -0.2900 +10975TIP3 H288318 8.615 7.040 8.816 -0.2209 1.2576 0.3933 +10976TIP3 OH288319 10.320 8.682 7.653 0.2746 0.6071 -0.2198 +10976TIP3 H188320 10.271 8.700 7.573 -2.5214 -0.3946 1.1373 +10976TIP3 H288321 10.341 8.768 7.688 -0.5113 1.0797 -0.8678 +10977TIP3 OH288322 10.795 6.768 9.425 0.1987 -0.7159 0.5374 +10977TIP3 H188323 10.748 6.852 9.425 2.0373 0.3753 0.0504 +10977TIP3 H288324 10.729 6.703 9.401 -1.0787 0.7144 0.0337 +10978TIP3 OH288325 3.152 2.388 12.530 -0.1111 0.4864 -0.2014 +10978TIP3 H188326 3.238 2.350 12.513 -1.1219 -1.7615 -0.6024 +10978TIP3 H288327 3.150 2.467 12.474 1.9820 1.1271 0.5236 +10979TIP3 OH288328 2.260 5.600 10.734 0.2095 0.3680 0.3192 +10979TIP3 H188329 2.236 5.513 10.767 3.7648 -0.5635 0.8880 +10979TIP3 H288330 2.260 5.656 10.811 -1.5307 0.8075 0.0438 +10980TIP3 OH288331 11.570 6.044 10.205 -0.0779 -0.2023 0.3316 +10980TIP3 H188332 11.503 5.975 10.201 0.4812 -0.6828 -1.9446 +10980TIP3 H288333 11.521 6.125 10.195 -0.7063 -0.2100 2.6932 +10981TIP3 OH288334 3.817 5.824 10.557 0.1861 -0.2135 0.0467 +10981TIP3 H188335 3.884 5.871 10.607 1.3900 -0.6937 -1.0384 +10981TIP3 H288336 3.853 5.735 10.546 -1.2854 -0.9129 0.6399 +10982TIP3 OH288337 2.669 9.643 9.167 -0.0485 -0.1728 -0.4980 +10982TIP3 H188338 2.744 9.584 9.162 1.3244 1.4654 -0.4378 +10982TIP3 H288339 2.649 9.649 9.260 1.2955 1.1260 -0.2413 +10983TIP3 OH288340 4.927 8.801 10.308 -0.1495 -0.2825 0.2425 +10983TIP3 H188341 4.866 8.875 10.306 -1.6829 -1.4962 -1.5570 +10983TIP3 H288342 4.931 8.775 10.400 -1.7710 0.3371 0.5163 +10984TIP3 OH288343 0.325 10.584 11.325 0.0032 -0.2266 -0.2362 +10984TIP3 H188344 0.250 10.606 11.379 2.2531 1.2979 2.5833 +10984TIP3 H288345 0.327 10.652 11.258 -0.2032 0.7450 0.7156 +10985TIP3 OH288346 1.900 1.852 9.417 0.1304 0.8526 0.2564 +10985TIP3 H188347 1.934 1.767 9.390 -1.6979 -0.0023 0.4799 +10985TIP3 H288348 1.810 1.854 9.383 -0.7876 1.5267 2.5266 +10986TIP3 OH288349 5.670 10.698 12.454 0.5241 -0.4193 0.5336 +10986TIP3 H188350 5.722 10.679 12.532 0.1007 1.8912 1.4492 +10986TIP3 H288351 5.579 10.692 12.483 0.2769 -1.9356 -0.4374 +10987TIP3 OH288352 0.986 2.681 11.687 -0.2122 -0.5104 -0.4629 +10987TIP3 H188353 1.075 2.664 11.719 0.6738 2.7134 -0.7853 +10987TIP3 H288354 0.949 2.740 11.752 -0.8690 0.7563 -1.9130 +10988TIP3 OH288355 0.014 4.809 9.662 0.5717 -0.1744 -0.0983 +10988TIP3 H188356 0.081 4.800 9.730 1.0708 0.0721 -0.5451 +10988TIP3 H288357 -0.067 4.824 9.710 0.7307 -1.0489 0.4714 +10989TIP3 OH288358 0.980 1.768 14.066 -0.1032 -0.0260 0.1841 +10989TIP3 H188359 1.052 1.831 14.057 -0.5962 0.7367 1.2974 +10989TIP3 H288360 0.947 1.758 13.977 -0.2531 1.6126 0.0092 +10990TIP3 OH288361 6.440 2.065 15.712 -0.2180 -0.3732 0.4379 +10990TIP3 H188362 6.364 2.112 15.676 0.0038 -0.2723 0.0937 +10990TIP3 H288363 6.509 2.078 15.647 -0.4314 -2.0282 -0.1841 +10991TIP3 OH288364 5.567 11.219 14.543 0.2348 0.2870 -0.7853 +10991TIP3 H188365 5.603 11.242 14.628 -0.0573 -1.6525 -0.0810 +10991TIP3 H288366 5.556 11.124 14.547 0.1189 0.1625 -2.9596 +10992TIP3 OH288367 6.017 2.767 14.915 -0.3111 -0.0992 0.0854 +10992TIP3 H188368 6.035 2.702 14.846 2.0275 -1.5077 1.8508 +10992TIP3 H288369 5.957 2.722 14.975 -1.9327 0.9351 -0.7062 +10993TIP3 OH288370 4.119 3.481 11.427 0.3193 -0.0616 0.1614 +10993TIP3 H188371 4.028 3.495 11.453 0.6052 0.2835 1.0379 +10993TIP3 H288372 4.153 3.419 11.492 1.1712 1.1389 0.8998 +10994TIP3 OH288373 6.991 0.653 7.248 -0.4472 -0.1854 0.2085 +10994TIP3 H188374 6.933 0.581 7.223 -0.2889 -0.2304 -0.0312 +10994TIP3 H288375 7.042 0.617 7.321 -0.4073 -0.3008 0.1252 +10995TIP3 OH288376 0.155 4.933 14.030 0.4372 0.0359 0.1752 +10995TIP3 H188377 0.065 4.909 14.053 0.8290 -0.1941 1.6291 +10995TIP3 H288378 0.208 4.887 14.095 1.6994 -0.7098 -1.3297 +10996TIP3 OH288379 3.125 5.607 14.513 -0.1525 -0.2595 0.1314 +10996TIP3 H188380 3.134 5.634 14.421 0.6348 0.7582 0.4861 +10996TIP3 H288381 3.211 5.623 14.551 -1.2735 2.3615 1.8112 +10997TIP3 OH288382 8.562 2.724 8.310 0.4219 0.2369 0.5087 +10997TIP3 H188383 8.605 2.662 8.250 0.1815 0.7332 -0.1814 +10997TIP3 H288384 8.485 2.677 8.342 0.1274 0.2445 -0.1741 +10998TIP3 OH288385 0.892 3.386 8.792 -0.2580 -0.2033 0.3112 +10998TIP3 H188386 0.866 3.309 8.842 -0.7184 -0.5795 -0.4949 +10998TIP3 H288387 0.988 3.385 8.794 -0.2716 0.0332 1.5478 +10999TIP3 OH288388 11.658 10.723 8.554 0.0679 0.1384 0.4221 +10999TIP3 H188389 11.688 10.802 8.510 0.6243 1.1570 2.5256 +10999TIP3 H288390 11.570 10.708 8.519 1.5226 -0.9031 -3.2206 +11000TIP3 OH288391 5.705 4.280 12.745 0.2708 -0.7270 -0.2060 +11000TIP3 H188392 5.708 4.341 12.672 -0.3923 0.6359 0.8666 +11000TIP3 H288393 5.613 4.254 12.752 0.4159 -1.2535 -0.1672 +11001TIP3 OH288394 10.464 5.093 14.540 -0.0741 0.1184 0.7899 +11001TIP3 H188395 10.431 5.172 14.583 1.0390 0.2968 1.3621 +11001TIP3 H288396 10.543 5.122 14.494 0.3336 -0.6524 0.9849 +11002TIP3 OH288397 0.130 8.128 13.789 -0.2877 -0.5085 0.6581 +11002TIP3 H188398 0.155 8.173 13.870 -0.7188 0.0262 0.4978 +11002TIP3 H288399 0.034 8.130 13.789 -0.2992 0.7452 -0.5389 +11003TIP3 OH288400 4.750 6.943 8.449 0.2741 -0.6247 0.3638 +11003TIP3 H188401 4.671 6.992 8.471 0.1389 -1.4098 1.7646 +11003TIP3 H288402 4.820 7.008 8.446 -0.5297 0.2162 -1.7654 +11004TIP3 OH288403 11.562 0.774 9.126 0.1908 -0.0589 0.1557 +11004TIP3 H188404 11.530 0.861 9.101 1.6968 0.5937 0.4018 +11004TIP3 H288405 11.514 0.713 9.069 0.6958 1.0968 -1.5666 +11005TIP3 OH288406 1.978 8.763 13.955 -0.2867 -0.6076 0.2499 +11005TIP3 H188407 2.027 8.738 13.876 -0.2283 -3.0661 0.9649 +11005TIP3 H288408 2.033 8.828 13.997 -0.8025 1.5689 -2.1825 +11006TIP3 OH288409 1.902 0.075 13.732 -0.7834 0.0219 -0.1866 +11006TIP3 H188410 1.997 0.085 13.740 -0.7969 0.1182 -0.1501 +11006TIP3 H288411 1.875 0.032 13.813 -0.8296 0.3868 -0.0114 +11007TIP3 OH288412 1.830 2.306 8.072 -0.4595 -0.2811 -0.0540 +11007TIP3 H188413 1.753 2.277 8.022 -1.1688 1.2674 0.0843 +11007TIP3 H288414 1.886 2.348 8.008 -0.2564 -0.3998 0.0449 +11008TIP3 OH288415 9.698 1.512 8.326 -0.0509 -0.0174 0.3533 +11008TIP3 H188416 9.765 1.568 8.365 1.8846 -1.0370 -1.3591 +11008TIP3 H288417 9.665 1.459 8.398 -1.6332 2.8708 1.9511 +11009TIP3 OH288418 10.822 0.329 9.476 0.1523 -0.6701 0.5632 +11009TIP3 H188419 10.903 0.380 9.476 -0.4069 0.2668 1.6743 +11009TIP3 H288420 10.851 0.238 9.469 1.2382 -0.3070 0.0046 +11010TIP3 OH288421 7.551 5.418 14.727 -0.1065 0.0546 -0.2178 +11010TIP3 H188422 7.494 5.483 14.767 1.1697 0.5680 0.8409 +11010TIP3 H288423 7.621 5.404 14.791 0.7560 -0.8277 -1.3011 +11011TIP3 OH288424 9.341 8.907 13.190 0.4856 -0.4192 -0.0607 +11011TIP3 H188425 9.422 8.904 13.140 0.5316 0.3776 -0.0508 +11011TIP3 H288426 9.307 8.818 13.187 0.9903 -0.5940 -0.6784 +11012TIP3 OH288427 3.238 10.022 13.206 -0.3527 -0.2126 -0.3521 +11012TIP3 H188428 3.315 10.078 13.193 0.5896 -1.6423 -1.2051 +11012TIP3 H288429 3.178 10.076 13.258 0.1339 1.8959 -1.8474 +11013TIP3 OH288430 10.704 9.760 12.926 0.0814 -0.3753 -0.0182 +11013TIP3 H188431 10.778 9.816 12.945 0.4287 -1.0050 0.5515 +11013TIP3 H288432 10.743 9.676 12.900 -0.4089 -0.0978 -1.7683 +11014TIP3 OH288433 10.202 8.267 15.391 -0.2688 -0.6521 -0.5745 +11014TIP3 H188434 10.157 8.203 15.445 0.1273 -0.2819 0.2233 +11014TIP3 H288435 10.193 8.235 15.302 -1.2579 -1.0860 -0.3294 +11015TIP3 OH288436 9.003 8.676 9.740 -0.2182 -0.2750 -0.4361 +11015TIP3 H188437 8.940 8.611 9.709 -1.7396 0.4661 1.0134 +11015TIP3 H288438 8.994 8.749 9.679 -0.3134 -0.4039 -0.5766 +11016TIP3 OH288439 9.317 10.596 10.760 -0.1404 -0.4990 -0.0072 +11016TIP3 H188440 9.222 10.598 10.747 -0.3530 -1.3388 1.1952 +11016TIP3 H288441 9.339 10.684 10.789 -0.3753 -0.0002 -1.2664 +11017TIP3 OH288442 1.708 7.463 12.195 0.3444 -0.2822 -0.1067 +11017TIP3 H188443 1.750 7.542 12.228 -0.3008 -0.5125 1.3173 +11017TIP3 H288444 1.631 7.494 12.148 -0.9978 -0.1179 2.1058 +11018TIP3 OH288445 7.949 3.302 14.883 -0.2378 -0.6029 -0.6668 +11018TIP3 H188446 8.021 3.317 14.823 -0.5279 0.7876 -0.6934 +11018TIP3 H288447 7.973 3.351 14.962 -0.6207 -1.0779 -0.2478 +11019TIP3 OH288448 6.390 8.964 10.713 -0.0111 -0.2269 0.6998 +11019TIP3 H188449 6.483 8.981 10.727 -0.2721 0.4406 1.7905 +11019TIP3 H288450 6.379 8.872 10.737 0.6057 -0.7258 -0.8287 +11020TIP3 OH288451 1.685 11.384 13.970 -0.1908 -0.3218 0.2729 +11020TIP3 H188452 1.736 11.461 13.995 -0.4053 -0.3544 0.8211 +11020TIP3 H288453 1.601 11.394 14.016 -1.2642 0.4717 -1.7621 +11021TIP3 OH288454 10.402 3.694 12.667 0.1287 -0.2207 0.8537 +11021TIP3 H188455 10.464 3.671 12.597 -1.4382 -0.1637 -0.6222 +11021TIP3 H288456 10.382 3.610 12.709 -1.9526 -0.9859 -1.4369 +11022TIP3 OH288457 5.238 7.112 8.576 0.2410 -0.0241 -0.0496 +11022TIP3 H188458 5.311 7.068 8.534 -0.9069 0.0790 -2.2788 +11022TIP3 H288459 5.243 7.203 8.545 -0.1485 0.2769 0.7355 +11023TIP3 OH288460 7.368 2.282 13.049 0.1145 -0.1835 -0.4212 +11023TIP3 H188461 7.395 2.329 12.969 -0.0925 -2.0754 -1.6642 +11023TIP3 H288462 7.444 2.227 13.070 0.4432 0.8151 1.1527 +11024TIP3 OH288463 4.046 8.727 11.583 -0.2469 0.2398 -0.0050 +11024TIP3 H188464 4.091 8.661 11.636 -1.1867 -0.2740 0.1697 +11024TIP3 H288465 3.964 8.744 11.629 0.3078 2.1192 0.3697 +11025TIP3 OH288466 2.294 10.669 7.944 0.4754 0.0358 -0.0328 +11025TIP3 H188467 2.216 10.660 7.888 0.0689 0.3243 0.4790 +11025TIP3 H288468 2.362 10.620 7.898 0.0002 -0.1938 -0.5047 +11026TIP3 OH288469 1.923 2.802 7.998 0.2057 -0.0415 -0.0188 +11026TIP3 H188470 1.858 2.849 7.946 -1.5232 -0.9493 1.2561 +11026TIP3 H288471 1.929 2.716 7.958 1.4937 0.3709 -0.7936 +11027TIP3 OH288472 6.559 6.023 7.518 -0.3586 0.5259 0.1846 +11027TIP3 H188473 6.522 6.027 7.606 0.7081 1.4939 0.6245 +11027TIP3 H288474 6.488 5.992 7.462 -0.7636 -1.1204 1.5312 +11028TIP3 OH288475 5.683 7.058 14.973 0.1682 -0.7451 0.0628 +11028TIP3 H188476 5.746 7.124 14.946 -2.1823 1.5882 -0.0822 +11028TIP3 H288477 5.628 7.102 15.037 -1.2214 -2.7248 0.3071 +11029TIP3 OH288478 7.290 7.672 8.080 -0.3585 -0.0871 -0.4930 +11029TIP3 H188479 7.326 7.662 8.168 1.5208 -1.2801 -1.3482 +11029TIP3 H288480 7.225 7.742 8.089 -1.6717 -1.4747 2.2452 +11030TIP3 OH288481 1.126 3.304 11.081 0.2407 0.4576 -0.7507 +11030TIP3 H188482 1.106 3.315 11.174 0.1061 0.8976 -0.8291 +11030TIP3 H288483 1.077 3.374 11.038 2.4785 2.0317 -0.8861 +11031TIP3 OH288484 9.688 10.559 15.598 -0.4654 0.1693 0.4165 +11031TIP3 H188485 9.717 10.647 15.573 2.1452 -0.7654 -0.2360 +11031TIP3 H288486 9.750 10.533 15.666 -0.8882 -1.3439 0.2527 +11032TIP3 OH288487 6.750 5.564 10.191 -0.2882 0.3617 0.4354 +11032TIP3 H188488 6.752 5.504 10.117 1.5068 -0.2938 0.9820 +11032TIP3 H288489 6.755 5.651 10.151 -0.6535 0.0743 -0.2540 +11033TIP3 OH288490 11.531 5.189 12.647 0.0538 -0.3606 -0.0283 +11033TIP3 H188491 11.510 5.249 12.575 -0.6807 -0.5244 0.0482 +11033TIP3 H288492 11.617 5.154 12.624 0.6587 0.9722 0.0979 +11034TIP3 OH288493 10.725 5.327 10.847 -0.1339 0.3174 -0.0101 +11034TIP3 H188494 10.741 5.418 10.825 -0.7312 0.4820 0.2139 +11034TIP3 H288495 10.808 5.297 10.885 0.2991 0.5502 -0.7455 +11035TIP3 OH288496 1.236 5.330 14.509 -0.3318 -0.0051 0.2726 +11035TIP3 H188497 1.318 5.353 14.466 -0.4497 1.8798 0.9479 +11035TIP3 H288498 1.170 5.386 14.467 -1.1389 -0.9268 0.2701 +11036TIP3 OH288499 6.267 11.064 14.279 0.0120 0.3507 -0.4345 +11036TIP3 H188500 6.329 11.036 14.211 -1.8293 0.7539 -2.3992 +11036TIP3 H288501 6.292 11.154 14.299 0.3479 0.3563 -0.8641 +11037TIP3 OH288502 7.251 5.481 13.144 -0.2365 -0.5685 0.3692 +11037TIP3 H188503 7.286 5.552 13.198 1.7018 -0.5538 -0.7981 +11037TIP3 H288504 7.277 5.401 13.189 0.5384 -0.5481 -0.0297 +11038TIP3 OH288505 7.356 8.392 8.188 -0.1465 -0.2886 -0.1096 +11038TIP3 H188506 7.298 8.320 8.212 -0.7075 0.3602 0.4967 +11038TIP3 H288507 7.309 8.471 8.214 -0.0473 0.3718 -1.7979 +11039TIP3 OH288508 11.499 10.085 15.250 -0.1588 -0.5995 -0.5859 +11039TIP3 H188509 11.511 10.053 15.340 -0.6634 0.1811 -0.2286 +11039TIP3 H288510 11.582 10.129 15.230 -0.6311 0.6839 0.1376 +11040TIP3 OH288511 10.681 0.558 9.431 -0.9828 -0.1067 -0.1656 +11040TIP3 H188512 10.688 0.555 9.335 1.2423 0.1068 -0.0525 +11040TIP3 H288513 10.720 0.476 9.460 0.2242 0.7080 0.6047 +11041TIP3 OH288514 10.741 1.692 6.993 0.0897 -0.4894 -0.7985 +11041TIP3 H188515 10.802 1.765 6.984 0.0927 -0.4064 -0.1684 +11041TIP3 H288516 10.674 1.708 6.927 -0.9497 1.1157 0.5682 +11042TIP3 OH288517 7.060 10.617 13.880 0.3908 -0.1264 0.2114 +11042TIP3 H188518 7.008 10.601 13.801 0.9223 -3.1942 0.3618 +11042TIP3 H288519 7.012 10.686 13.926 -1.1471 0.1897 -1.6918 +11043TIP3 OH288520 6.229 6.081 9.998 0.1515 -0.5583 0.0933 +11043TIP3 H188521 6.242 6.038 10.083 0.8357 -1.0862 -0.2678 +11043TIP3 H288522 6.164 6.149 10.015 0.1376 -0.7882 0.9983 +11044TIP3 OH288523 5.387 7.186 15.957 0.2426 -0.2567 0.2516 +11044TIP3 H188524 5.310 7.164 16.009 0.3055 0.5751 0.7023 +11044TIP3 H288525 5.411 7.273 15.985 -0.6815 0.9310 -2.2883 +11045TIP3 OH288526 6.579 3.222 13.021 -0.0401 0.2594 0.4261 +11045TIP3 H188527 6.556 3.132 13.045 0.4334 -0.0319 -0.1833 +11045TIP3 H288528 6.561 3.273 13.100 0.0592 -0.4319 0.9056 +11046TIP3 OH288529 10.499 3.916 10.845 -0.0585 -0.5510 0.5482 +11046TIP3 H188530 10.409 3.946 10.841 -0.6668 -2.2035 0.9180 +11046TIP3 H288531 10.548 3.990 10.882 -1.2648 0.3245 0.4437 +11047TIP3 OH288532 6.614 3.922 13.366 -0.2112 0.5163 0.0471 +11047TIP3 H188533 6.526 3.948 13.393 -0.3821 1.5508 -1.4161 +11047TIP3 H288534 6.600 3.847 13.308 -0.3111 1.8311 -1.6888 +11048TIP3 OH288535 9.564 2.542 12.218 0.0414 -0.3868 0.4165 +11048TIP3 H188536 9.501 2.483 12.178 0.0907 -0.5605 0.5914 +11048TIP3 H288537 9.569 2.616 12.158 0.8117 -1.0578 -0.3719 +11049TIP3 OH288538 6.868 4.474 13.815 0.3164 -0.1488 -0.0834 +11049TIP3 H188539 6.901 4.388 13.789 0.0347 -0.5334 0.7865 +11049TIP3 H288540 6.774 4.471 13.797 -0.1637 -0.9573 2.2403 +11050TIP3 OH288541 10.205 4.117 14.947 0.0071 -0.4692 -0.0709 +11050TIP3 H188542 10.164 4.054 15.006 -0.4750 0.7885 0.9799 +11050TIP3 H288543 10.132 4.164 14.907 0.3591 -0.5634 -0.8492 +11051TIP3 OH288544 11.340 9.822 12.350 0.3172 0.3895 0.1970 +11051TIP3 H188545 11.372 9.831 12.260 -2.1281 0.3761 -0.7437 +11051TIP3 H288546 11.398 9.757 12.389 1.0051 -0.1551 -1.5996 +11052TIP3 OH288547 5.315 11.591 15.614 -0.3651 -0.1316 0.1004 +11052TIP3 H188548 5.346 11.603 15.525 -0.6248 3.2693 0.3429 +11052TIP3 H288549 5.260 11.668 15.631 -1.4026 -1.3331 2.7539 +11053TIP3 OH288550 8.020 3.930 8.654 0.0736 -0.1657 -0.3038 +11053TIP3 H188551 8.104 3.952 8.693 -0.3042 1.1762 -0.1988 +11053TIP3 H288552 7.957 3.943 8.725 -0.3138 -0.3741 -0.6039 +11054TIP3 OH288553 11.268 11.060 12.128 -0.0165 -0.0465 0.5922 +11054TIP3 H188554 11.254 11.137 12.182 -0.2997 1.6025 -1.7018 +11054TIP3 H288555 11.361 11.061 12.107 0.3335 -1.3415 1.9185 +11055TIP3 OH288556 11.722 6.070 11.852 -0.0675 -0.2110 0.3306 +11055TIP3 H188557 11.709 5.984 11.813 -0.0288 0.9793 -2.6060 +11055TIP3 H288558 11.635 6.099 11.877 -0.0339 -1.2053 1.7016 +11056TIP3 OH288559 2.051 6.128 12.117 -0.4604 0.1213 -0.2403 +11056TIP3 H188560 2.116 6.199 12.118 0.1301 -0.4021 -0.7253 +11056TIP3 H288561 2.039 6.109 12.024 0.2618 -1.1937 -0.0913 +11057TIP3 OH288562 5.978 0.847 12.220 -0.0892 -0.7672 -0.0083 +11057TIP3 H188563 6.005 0.903 12.148 0.1106 -1.6392 -0.6339 +11057TIP3 H288564 6.018 0.886 12.297 -1.7105 1.1649 -0.0827 +11058TIP3 OH288565 5.148 10.305 15.513 0.2224 0.3076 0.0372 +11058TIP3 H188566 5.125 10.315 15.421 -0.2824 -0.2745 0.0906 +11058TIP3 H288567 5.123 10.388 15.553 -4.2872 -1.0068 0.5812 +11059TIP3 OH288568 7.139 11.123 13.790 -0.5091 -0.1222 0.6133 +11059TIP3 H188569 7.083 11.062 13.743 1.9192 -1.5511 -0.6701 +11059TIP3 H288570 7.134 11.204 13.739 -1.1386 -0.3438 0.3178 +11060TIP3 OH288571 0.099 6.989 12.669 -0.0567 0.9827 0.2923 +11060TIP3 H188572 0.008 6.965 12.681 -0.2071 1.1116 -0.5678 +11060TIP3 H288573 0.146 6.937 12.734 -0.9060 2.2515 2.0155 +11061TIP3 OH288574 10.525 7.682 7.675 -0.7442 -0.3183 0.1509 +11061TIP3 H188575 10.612 7.722 7.684 -0.5900 -0.2898 -1.2974 +11061TIP3 H288576 10.489 7.720 7.595 -1.0774 -2.1791 -0.6424 +11062TIP3 OH288577 7.932 10.180 9.116 0.2684 0.7785 0.1578 +11062TIP3 H188578 7.983 10.238 9.172 1.1496 0.6072 -0.4456 +11062TIP3 H288579 7.932 10.096 9.161 -1.4137 1.3345 1.2703 +11063TIP3 OH288580 9.687 2.345 8.811 -0.1256 0.4922 0.0420 +11063TIP3 H188581 9.778 2.355 8.786 -0.3862 -0.0725 -1.1899 +11063TIP3 H288582 9.666 2.425 8.858 1.2191 0.2821 1.0685 +11064TIP3 OH288583 2.096 11.234 13.715 0.1404 0.3619 -0.4891 +11064TIP3 H188584 2.114 11.164 13.653 0.4223 0.4301 -0.4864 +11064TIP3 H288585 2.173 11.237 13.772 -0.1806 0.2049 -0.0458 +11065TIP3 OH288586 3.920 3.386 8.433 0.6986 -0.1199 0.2848 +11065TIP3 H188587 3.906 3.292 8.428 0.3109 -0.0765 0.5520 +11065TIP3 H288588 3.844 3.420 8.480 0.7271 0.3529 -0.0006 +11066TIP3 OH288589 2.269 10.904 10.270 -0.6984 0.0404 -0.6781 +11066TIP3 H188590 2.249 10.813 10.245 -0.9033 0.0956 -0.7152 +11066TIP3 H288591 2.193 10.932 10.321 0.1689 -0.4521 0.9935 +11067TIP3 OH288592 10.545 2.372 11.308 -0.5090 -0.5448 0.1509 +11067TIP3 H188593 10.526 2.281 11.329 0.0433 -0.7131 -0.0684 +11067TIP3 H288594 10.555 2.373 11.213 -1.0597 -0.1467 0.0874 +11068TIP3 OH288595 7.574 11.272 9.416 -0.1038 0.1228 -0.2739 +11068TIP3 H188596 7.596 11.269 9.323 0.7530 -0.1932 -0.0718 +11068TIP3 H288597 7.489 11.227 9.422 -0.7783 1.2376 -1.0526 +11069TIP3 OH288598 1.537 11.468 9.968 0.1898 0.0734 0.0324 +11069TIP3 H188599 1.575 11.553 9.943 0.2976 0.0842 0.2253 +11069TIP3 H288600 1.552 11.412 9.893 0.8297 0.0039 0.2021 +11070TIP3 OH288601 8.532 5.511 13.340 -0.2906 -0.3332 0.0490 +11070TIP3 H188602 8.530 5.584 13.278 0.8899 -0.5806 -0.3107 +11070TIP3 H288603 8.620 5.512 13.376 0.8314 -3.2905 -2.1430 +11071TIP3 OH288604 11.479 1.816 12.040 0.0295 -0.0087 -0.3791 +11071TIP3 H188605 11.498 1.909 12.057 -0.5022 0.0847 -0.2748 +11071TIP3 H288606 11.517 1.770 12.114 2.9824 -0.1881 -1.8816 +11072TIP3 OH288607 0.574 2.972 10.273 -0.3006 0.2590 0.2576 +11072TIP3 H188608 0.612 3.003 10.190 0.2254 0.3595 0.5275 +11072TIP3 H288609 0.493 3.022 10.282 -0.0888 0.6464 0.0659 +11073TIP3 OH288610 3.983 8.485 12.621 -0.5747 -0.6412 -0.0762 +11073TIP3 H188611 3.980 8.415 12.556 -0.0203 -1.3275 0.6201 +11073TIP3 H288612 3.920 8.550 12.589 0.4683 -0.4500 -1.8630 +11074TIP3 OH288613 0.206 9.139 8.431 -0.0851 -0.1677 0.0045 +11074TIP3 H188614 0.235 9.203 8.497 -2.0662 1.1480 -0.2991 +11074TIP3 H288615 0.133 9.094 8.473 0.1306 -0.9768 -0.4711 +11075TIP3 OH288616 6.702 7.664 16.419 0.1952 -0.3642 0.1363 +11075TIP3 H188617 6.762 7.690 16.349 -1.1944 2.7535 -0.0358 +11075TIP3 H288618 6.735 7.707 16.497 -0.3463 -0.7870 0.6070 +11076TIP3 OH288619 3.796 8.432 10.060 -0.5054 -0.1552 0.4006 +11076TIP3 H188620 3.845 8.489 10.119 0.7004 0.2101 -0.9098 +11076TIP3 H288621 3.772 8.488 9.987 -0.0316 -1.1057 -0.5081 +11077TIP3 OH288622 7.137 1.189 7.560 -0.4007 -0.1476 0.1546 +11077TIP3 H188623 7.181 1.164 7.479 1.2227 -0.7781 1.1828 +11077TIP3 H288624 7.092 1.270 7.539 -1.7150 -1.3166 -1.9287 +11078TIP3 OH288625 6.606 6.859 14.803 0.2409 -0.3624 0.8102 +11078TIP3 H188626 6.664 6.783 14.800 -0.1005 -0.6258 -1.8289 +11078TIP3 H288627 6.581 6.874 14.711 -0.2772 2.5036 1.3143 +11079TIP3 OH288628 5.469 5.581 9.330 0.1194 -0.0218 0.4704 +11079TIP3 H188629 5.470 5.496 9.373 -0.6860 0.2472 1.0328 +11079TIP3 H288630 5.444 5.562 9.239 0.3827 -0.4282 0.4824 +11080TIP3 OH288631 0.201 9.430 12.686 0.5873 0.5350 -0.1540 +11080TIP3 H188632 0.164 9.366 12.626 0.8480 -0.2068 0.4700 +11080TIP3 H288633 0.212 9.509 12.633 -1.4927 0.6788 -0.4799 +11081TIP3 OH288634 9.206 4.558 8.387 0.1550 -0.3788 0.1540 +11081TIP3 H188635 9.213 4.646 8.349 2.8214 0.2053 1.7135 +11081TIP3 H288636 9.113 4.547 8.405 -0.4830 1.4143 -1.6325 +11082TIP3 OH288637 7.521 2.143 11.126 0.4080 -0.4118 -0.3779 +11082TIP3 H188638 7.434 2.104 11.122 0.1953 0.0438 -0.3431 +11082TIP3 H288639 7.507 2.234 11.098 0.3878 0.4764 2.2463 +11083TIP3 OH288640 9.727 9.997 10.352 -0.5979 -0.0774 0.3572 +11083TIP3 H188641 9.686 10.013 10.268 -0.3923 -0.7930 0.1151 +11083TIP3 H288642 9.741 10.085 10.389 0.3754 0.3132 -0.8554 +11084TIP3 OH288643 7.135 9.763 14.674 -0.1463 -0.1408 -0.0741 +11084TIP3 H188644 7.210 9.717 14.712 -1.4702 -1.8537 0.6324 +11084TIP3 H288645 7.093 9.698 14.617 -0.5610 1.0897 -1.2261 +11085TIP3 OH288646 6.709 0.271 9.897 -0.3471 -0.7336 -0.3232 +11085TIP3 H188647 6.724 0.178 9.917 -0.9051 -0.8795 -0.5548 +11085TIP3 H288648 6.769 0.290 9.826 -0.2488 -0.9244 -0.2924 +11086TIP3 OH288649 8.473 7.135 9.253 -1.1681 -0.3638 -0.4263 +11086TIP3 H188650 8.514 7.073 9.193 -0.8995 0.0372 -0.6607 +11086TIP3 H288651 8.382 7.105 9.259 -0.7514 -1.5549 0.4843 +11087TIP3 OH288652 11.263 1.731 11.255 0.1968 -0.1073 0.0853 +11087TIP3 H188653 11.292 1.656 11.308 -0.4267 -0.3315 0.1092 +11087TIP3 H288654 11.202 1.694 11.192 -0.7208 0.5067 0.6011 +11088TIP3 OH288655 6.814 3.002 8.117 -0.1059 0.0174 0.1749 +11088TIP3 H188656 6.851 2.934 8.172 -0.7307 -1.8700 -1.6279 +11088TIP3 H288657 6.849 2.985 8.030 -0.6170 1.7650 -0.4280 +11089TIP3 OH288658 0.618 5.006 13.953 0.0138 0.1660 0.1085 +11089TIP3 H188659 0.544 4.958 13.916 -0.4865 1.4077 -0.5707 +11089TIP3 H288660 0.667 5.038 13.876 1.5791 -1.0553 0.5319 +11090TIP3 OH288661 6.092 7.705 13.263 -0.0173 0.2371 -0.1157 +11090TIP3 H188662 6.105 7.646 13.337 -1.7092 0.5285 0.4567 +11090TIP3 H288663 6.151 7.779 13.281 -2.5740 1.8098 2.6566 +11091TIP3 OH288664 7.882 4.568 14.017 0.0324 0.3621 -0.4791 +11091TIP3 H188665 7.851 4.603 14.101 -0.8311 -1.7559 0.1427 +11091TIP3 H288666 7.835 4.620 13.951 -1.2004 0.4147 0.3991 +11092TIP3 OH288667 0.153 3.550 10.722 0.4003 0.1925 0.1156 +11092TIP3 H188668 0.163 3.582 10.632 2.8864 -0.2521 0.1482 +11092TIP3 H288669 0.060 3.529 10.730 0.0063 0.7792 -2.1529 +11093TIP3 OH288670 10.611 6.574 10.594 -0.4745 0.1053 0.2731 +11093TIP3 H188671 10.540 6.553 10.534 -0.1980 -0.5486 0.1579 +11093TIP3 H288672 10.569 6.581 10.680 -0.7378 0.1157 0.1441 +11094TIP3 OH288673 6.825 7.821 9.806 0.0044 -0.5412 0.1431 +11094TIP3 H188674 6.731 7.841 9.801 0.0663 -0.4070 -0.5434 +11094TIP3 H288675 6.865 7.875 9.738 0.4915 -1.1032 -0.0226 +11095TIP3 OH288676 3.086 1.586 10.832 -0.3714 0.3138 0.1060 +11095TIP3 H188677 3.174 1.622 10.841 -0.4717 1.1494 -1.8295 +11095TIP3 H288678 3.053 1.581 10.922 1.2373 0.9981 0.7770 +11096TIP3 OH288679 7.782 6.599 8.386 0.2379 0.5616 0.6545 +11096TIP3 H188680 7.813 6.587 8.296 -1.2729 -1.6347 0.3710 +11096TIP3 H288681 7.853 6.565 8.440 0.0412 -0.6696 0.1666 +11097TIP3 OH288682 7.506 2.329 14.785 0.1143 0.5766 -0.3456 +11097TIP3 H188683 7.476 2.420 14.787 2.0154 1.2520 0.1928 +11097TIP3 H288684 7.553 2.321 14.702 -0.3444 -0.0281 -0.5509 +11098TIP3 OH288685 3.118 0.443 12.353 -0.1334 -0.1326 -0.6116 +11098TIP3 H188686 3.193 0.465 12.409 0.1405 -1.3599 -0.4644 +11098TIP3 H288687 3.041 0.459 12.408 0.1002 -0.5617 -0.1521 +11099TIP3 OH288688 6.404 5.550 14.258 0.0771 -0.0287 0.2221 +11099TIP3 H188689 6.444 5.621 14.208 3.7382 -2.5905 -0.9434 +11099TIP3 H288690 6.316 5.542 14.222 0.9847 1.2386 -2.5797 +11100TIP3 OH288691 2.256 1.189 14.510 -0.2992 0.3689 -0.9431 +11100TIP3 H188692 2.308 1.205 14.431 0.2100 -0.2895 -0.7526 +11100TIP3 H288693 2.237 1.095 14.508 -1.4745 0.5958 -0.9926 +11101TIP3 OH288694 9.389 5.569 12.255 -0.2979 0.1921 -0.0370 +11101TIP3 H188695 9.425 5.594 12.170 1.6463 -0.7907 0.4322 +11101TIP3 H288696 9.379 5.474 12.251 -0.0741 0.1161 0.8445 +11102TIP3 OH288697 9.795 5.558 8.445 0.0884 0.1761 0.0663 +11102TIP3 H188698 9.790 5.466 8.468 -1.0972 0.5397 1.3868 +11102TIP3 H288699 9.871 5.592 8.493 0.1859 0.0076 0.0287 +11103TIP3 OH288700 4.901 8.611 0.163 -0.1331 0.4229 -0.4364 +11103TIP3 H188701 4.956 8.677 0.205 -1.1966 1.0429 0.0439 +11103TIP3 H288702 4.937 8.603 0.074 0.6068 0.9433 -0.1951 +11104TIP3 OH288703 8.864 0.969 14.992 0.3164 0.0259 -0.1110 +11104TIP3 H188704 8.949 0.955 15.034 0.4305 0.0308 -0.3397 +11104TIP3 H288705 8.805 0.990 15.064 1.2203 3.4396 -0.2038 +11105TIP3 OH288706 3.137 2.180 12.987 -0.0930 0.3524 0.9040 +11105TIP3 H188707 3.076 2.146 13.053 0.3226 0.3559 1.2936 +11105TIP3 H288708 3.170 2.102 12.942 -1.7214 0.4396 -0.5205 +11106TIP3 OH288709 4.910 1.606 9.433 -0.4772 0.1045 0.4285 +11106TIP3 H188710 4.862 1.537 9.478 0.3155 -0.6672 0.1018 +11106TIP3 H288711 4.870 1.687 9.466 -3.1862 -0.4746 -1.0848 +11107TIP3 OH288712 1.003 10.177 15.300 0.3259 -0.1554 0.3580 +11107TIP3 H188713 0.939 10.248 15.315 0.5361 0.2209 -0.4753 +11107TIP3 H288714 1.035 10.192 15.211 0.5240 -1.1908 0.2448 +11108TIP3 OH288715 0.574 8.907 13.032 -0.3909 -0.1933 -0.1389 +11108TIP3 H188716 0.562 8.833 13.091 -0.6924 -0.7328 -0.8603 +11108TIP3 H288717 0.502 8.967 13.054 -2.2745 -1.6805 -1.8417 +11109TIP3 OH288718 1.158 4.078 10.500 -0.2685 -0.0239 -0.1253 +11109TIP3 H188719 1.219 4.063 10.428 1.0481 -1.5248 1.1981 +11109TIP3 H288720 1.131 3.990 10.527 0.6076 0.3299 2.2187 +11110TIP3 OH288721 7.282 5.455 10.312 -0.8491 0.0204 0.2157 +11110TIP3 H188722 7.209 5.508 10.281 0.0285 0.6092 -0.9430 +11110TIP3 H288723 7.310 5.497 10.393 0.0617 1.5984 -0.8721 +11111TIP3 OH288724 2.700 8.584 10.618 -0.4178 -0.0184 0.5054 +11111TIP3 H188725 2.642 8.518 10.656 -0.6047 -0.0243 0.2144 +11111TIP3 H288726 2.668 8.667 10.655 0.1213 -0.1347 1.2441 +11112TIP3 OH288727 5.520 11.666 10.186 -0.1096 -0.4619 0.1186 +11112TIP3 H188728 5.552 11.576 10.193 0.0155 -0.4073 0.2509 +11112TIP3 H288729 5.533 11.689 10.094 -1.8798 -1.2230 -0.3620 +11113TIP3 OH288730 2.015 10.826 12.861 -0.1963 0.6460 0.2188 +11113TIP3 H188731 1.997 10.850 12.951 -0.3201 1.7760 -0.0957 +11113TIP3 H288732 1.996 10.732 12.857 0.2817 0.4780 1.4710 +11114TIP3 OH288733 9.192 9.334 10.922 0.0820 0.0042 -0.0875 +11114TIP3 H188734 9.232 9.252 10.951 1.1040 0.5433 0.0783 +11114TIP3 H288735 9.223 9.345 10.832 -2.0842 -1.0349 -1.0344 +11115TIP3 OH288736 4.656 9.753 12.146 0.5919 -0.0244 -0.3937 +11115TIP3 H188737 4.667 9.768 12.239 -0.1108 -0.2988 -0.2605 +11115TIP3 H288738 4.562 9.759 12.131 0.4529 -2.1262 -0.6831 +11116TIP3 OH288739 4.231 4.563 13.043 -0.6184 0.2240 0.0276 +11116TIP3 H188740 4.171 4.505 12.996 0.2952 0.0446 -0.9639 +11116TIP3 H288741 4.298 4.505 13.078 -1.3251 0.3414 1.7011 +11117TIP3 OH288742 2.617 1.759 10.530 0.7438 0.4404 -0.8514 +11117TIP3 H188743 2.651 1.837 10.487 0.8245 1.5935 1.1506 +11117TIP3 H288744 2.695 1.704 10.543 1.3405 1.5623 0.6827 +11118TIP3 OH288745 8.699 7.479 13.643 0.4669 0.7023 0.4346 +11118TIP3 H188746 8.737 7.442 13.722 1.4146 3.3671 1.3353 +11118TIP3 H288747 8.660 7.404 13.598 0.0629 -0.9519 3.2772 +11119TIP3 OH288748 4.235 4.205 8.722 -0.2805 -0.1419 -0.6437 +11119TIP3 H188749 4.168 4.191 8.655 0.8549 0.9512 -2.0684 +11119TIP3 H288750 4.232 4.299 8.740 -0.6079 -0.4148 0.9422 +11120TIP3 OH288751 9.638 7.013 14.195 0.5481 0.9186 0.5490 +11120TIP3 H188752 9.716 6.964 14.218 -0.4426 -0.2125 1.6634 +11120TIP3 H288753 9.667 7.076 14.129 2.0043 -0.6983 -0.4308 +11121TIP3 OH288754 7.933 7.809 13.172 0.5749 -0.0533 -0.2997 +11121TIP3 H188755 7.883 7.867 13.115 -0.3569 -0.0086 0.5328 +11121TIP3 H288756 7.983 7.753 13.112 -0.9243 -0.4918 -1.1900 +11122TIP3 OH288757 2.174 10.352 7.421 -0.6100 0.1803 -0.2295 +11122TIP3 H188758 2.261 10.389 7.438 -0.4232 -0.1873 -0.3857 +11122TIP3 H288759 2.191 10.262 7.393 -1.0616 -0.0311 0.1601 +11123TIP3 OH288760 1.678 9.345 8.164 0.1756 -0.2274 -0.3154 +11123TIP3 H188761 1.669 9.438 8.185 1.2190 0.0214 -0.8721 +11123TIP3 H288762 1.700 9.304 8.247 -1.9536 -0.2635 0.2711 +11124TIP3 OH288763 4.269 9.099 15.511 -0.1543 0.1412 -0.2230 +11124TIP3 H188764 4.309 9.124 15.428 -1.6539 -0.0505 -1.0526 +11124TIP3 H288765 4.219 9.176 15.538 0.8804 0.4561 0.9025 +11125TIP3 OH288766 3.506 6.868 8.544 0.1936 0.1843 -0.1715 +11125TIP3 H188767 3.546 6.821 8.618 0.3956 -1.1359 -1.0777 +11125TIP3 H288768 3.438 6.809 8.512 -1.6473 1.8272 0.4898 +11126TIP3 OH288769 5.775 4.448 11.708 -0.1496 -0.2502 -0.2220 +11126TIP3 H188770 5.754 4.418 11.796 -3.4267 -0.7965 -1.0764 +11126TIP3 H288771 5.754 4.541 11.709 0.4692 -0.1056 -0.2719 +11127TIP3 OH288772 9.744 7.241 9.169 0.2581 -0.3886 -0.3329 +11127TIP3 H188773 9.774 7.305 9.105 3.6520 -0.0010 1.4180 +11127TIP3 H288774 9.681 7.288 9.223 -1.2810 -0.1983 -2.1989 +11128TIP3 OH288775 7.310 8.208 14.753 0.8561 -0.0034 0.1218 +11128TIP3 H188776 7.282 8.119 14.775 -1.0404 0.1259 -1.4101 +11128TIP3 H288777 7.264 8.264 14.816 -0.4347 0.0481 -0.8314 +11129TIP3 OH288778 6.979 2.392 9.684 0.0780 -0.2690 -0.4153 +11129TIP3 H188779 6.965 2.302 9.655 -0.0179 -0.6463 0.7169 +11129TIP3 H288780 7.073 2.395 9.706 0.3470 0.2691 -1.5861 +11130TIP3 OH288781 4.092 9.065 12.602 0.4449 -0.6575 -0.4147 +11130TIP3 H188782 4.086 8.969 12.602 -2.3146 -0.6210 1.7480 +11130TIP3 H288783 4.175 9.084 12.645 3.1607 -1.9055 -4.5043 +11131TIP3 OH288784 10.683 4.351 7.613 -0.3441 0.2011 0.1996 +11131TIP3 H188785 10.591 4.365 7.594 -1.0503 -1.3223 2.1817 +11131TIP3 H288786 10.685 4.272 7.667 2.1483 0.0404 -0.0174 +11132TIP3 OH288787 6.347 0.312 12.788 -0.5521 0.3886 -0.0014 +11132TIP3 H188788 6.342 0.250 12.861 1.4906 1.7378 1.3724 +11132TIP3 H288789 6.281 0.378 12.809 -1.2024 -0.1297 -0.3432 +11133TIP3 OH288790 3.349 5.091 8.157 0.0771 -0.0623 -0.4720 +11133TIP3 H188791 3.328 5.004 8.192 1.7782 -0.3900 -0.2004 +11133TIP3 H288792 3.369 5.144 8.235 0.1152 0.2837 -0.7130 +11134TIP3 OH288793 3.126 8.815 11.412 0.0440 -0.2765 0.0616 +11134TIP3 H188794 3.177 8.870 11.353 0.3855 1.0971 1.5568 +11134TIP3 H288795 3.191 8.755 11.450 0.0846 -0.2265 0.0713 +11135TIP3 OH288796 5.648 5.709 13.315 -0.0747 0.3330 -0.0429 +11135TIP3 H188797 5.696 5.627 13.303 1.6362 1.5637 -2.5007 +11135TIP3 H288798 5.562 5.693 13.275 -0.9500 -1.0949 2.1754 +11136TIP3 OH288799 10.810 -0.003 13.657 0.4192 0.3779 0.3140 +11136TIP3 H188800 10.791 0.090 13.647 -0.6808 0.0958 -0.4011 +11136TIP3 H288801 10.898 -0.014 13.621 -0.5655 0.6713 -2.4200 +11137TIP3 OH288802 6.622 10.005 9.017 0.2962 0.4529 0.2894 +11137TIP3 H188803 6.639 10.098 8.999 0.7985 0.7331 1.9737 +11137TIP3 H288804 6.701 9.960 8.989 0.5292 0.6929 0.5566 +11138TIP3 OH288805 9.274 7.715 10.263 -0.7556 0.5403 0.0215 +11138TIP3 H188806 9.229 7.662 10.197 -0.2642 -0.1789 0.2527 +11138TIP3 H288807 9.366 7.707 10.240 -0.2618 -2.1017 2.4467 +11139TIP3 OH288808 0.397 2.898 8.706 0.1741 -0.1542 0.1249 +11139TIP3 H188809 0.320 2.876 8.758 0.9012 0.7559 1.6428 +11139TIP3 H288810 0.440 2.967 8.755 1.6107 -0.1791 -1.0419 +11140TIP3 OH288811 11.674 11.322 14.655 -0.6855 0.2763 0.3391 +11140TIP3 H188812 11.714 11.340 14.570 -3.1111 1.0276 -0.7390 +11140TIP3 H288813 11.662 11.408 14.695 -0.0047 -0.0392 1.2416 +11141TIP3 OH288814 3.865 8.178 11.350 0.0245 -0.1448 0.0656 +11141TIP3 H188815 3.905 8.121 11.284 -0.5830 0.4946 -0.8650 +11141TIP3 H288816 3.820 8.117 11.409 1.6659 -0.8274 0.6942 +11142TIP3 OH288817 1.716 9.341 11.881 -0.6588 0.0051 1.0574 +11142TIP3 H188818 1.623 9.357 11.896 -0.8191 1.4519 -0.9883 +11142TIP3 H288819 1.718 9.274 11.813 -0.2587 0.8151 0.2509 +11143TIP3 OH288820 1.818 9.243 10.972 0.2206 -0.5805 -0.1207 +11143TIP3 H188821 1.752 9.222 11.038 -1.5843 1.5329 -1.1156 +11143TIP3 H288822 1.769 9.283 10.901 2.4986 0.3495 -1.2826 +11144TIP3 OH288823 3.678 9.972 14.358 -0.1952 0.0202 0.2557 +11144TIP3 H188824 3.749 9.965 14.294 0.0549 0.8876 0.4163 +11144TIP3 H288825 3.607 10.016 14.310 -0.0395 0.5892 0.5335 +11145TIP3 OH288826 10.783 6.812 11.675 -0.8520 -0.1168 0.0364 +11145TIP3 H188827 10.775 6.849 11.587 -1.7429 -1.4091 -0.4762 +11145TIP3 H288828 10.722 6.737 11.674 1.8027 -2.4508 0.5136 +11146TIP3 OH288829 7.256 5.789 12.847 0.2382 0.4257 -0.7691 +11146TIP3 H188830 7.257 5.884 12.830 -0.8731 0.6241 0.2093 +11146TIP3 H288831 7.349 5.764 12.844 0.5803 1.6069 -0.6828 +11147TIP3 OH288832 0.460 4.295 12.617 -0.0157 -0.1849 -0.5210 +11147TIP3 H188833 0.438 4.238 12.691 -0.1933 -0.1916 -0.5780 +11147TIP3 H288834 0.549 4.324 12.635 0.0754 -0.4833 -0.4942 +11148TIP3 OH288835 9.952 2.123 12.187 -0.0917 -0.1356 -0.1511 +11148TIP3 H188836 9.976 2.215 12.203 2.1623 -0.3810 -1.6733 +11148TIP3 H288837 9.890 2.102 12.257 -1.4114 2.7938 -0.3027 +11149TIP3 OH288838 2.843 1.297 10.878 -0.0839 0.1291 -0.2238 +11149TIP3 H188839 2.804 1.384 10.886 -1.1264 -0.4772 1.7461 +11149TIP3 H288840 2.772 1.241 10.844 -0.0313 -0.3563 0.4489 +11150TIP3 OH288841 9.918 11.620 13.153 -0.6227 -0.0865 0.3498 +11150TIP3 H188842 9.823 11.634 13.153 -0.5356 0.5458 0.3112 +11150TIP3 H288843 9.931 11.547 13.093 -1.1344 -0.5584 0.8033 +11151TIP3 OH288844 8.435 4.940 12.014 -0.5753 0.0167 0.0488 +11151TIP3 H188845 8.395 4.988 12.086 -1.1147 1.5057 -1.1903 +11151TIP3 H288846 8.475 4.864 12.055 0.6252 1.6955 2.1515 +11152TIP3 OH288847 8.190 4.170 13.264 -0.3656 0.3973 -0.6896 +11152TIP3 H188848 8.196 4.075 13.272 -0.5709 0.3648 -0.9391 +11152TIP3 H288849 8.145 4.185 13.182 1.0870 0.7384 -1.4654 +11153TIP3 OH288850 0.602 11.349 8.675 0.1736 -0.3591 -0.1685 +11153TIP3 H188851 0.612 11.311 8.763 0.9027 0.7979 0.2727 +11153TIP3 H288852 0.603 11.444 8.690 1.3466 -0.1212 -1.5347 +11154TIP3 OH288853 2.364 3.540 8.658 0.8079 0.0291 -0.6903 +11154TIP3 H188854 2.276 3.508 8.680 1.5420 -1.9695 -0.4452 +11154TIP3 H288855 2.376 3.617 8.713 -0.3051 -0.4229 0.2238 +11155TIP3 OH288856 8.751 9.907 15.141 -0.0748 0.1791 0.2799 +11155TIP3 H188857 8.761 9.975 15.075 -2.7293 0.0585 -0.3815 +11155TIP3 H288858 8.789 9.828 15.102 -1.4272 0.1600 -1.0855 +11156TIP3 OH288859 0.286 9.530 9.194 -0.2681 -0.6168 -0.0068 +11156TIP3 H188860 0.347 9.568 9.131 0.3139 -1.5748 -0.0505 +11156TIP3 H288861 0.209 9.509 9.141 0.3849 -1.8273 -0.5262 +11157TIP3 OH288862 7.352 3.576 9.683 0.0280 -0.9992 -0.3148 +11157TIP3 H188863 7.318 3.499 9.638 -2.1561 -0.7761 0.8044 +11157TIP3 H288864 7.373 3.545 9.771 1.4920 -0.8101 -0.5747 +11158TIP3 OH288865 1.383 8.639 10.130 -0.4631 -0.1131 -0.5656 +11158TIP3 H188866 1.296 8.612 10.100 -0.9311 1.4264 -0.6722 +11158TIP3 H288867 1.408 8.709 10.070 -0.3507 1.3398 1.1176 +11159TIP3 OH288868 8.487 6.072 12.313 0.0928 -0.3665 -0.4984 +11159TIP3 H188869 8.402 6.109 12.290 -0.2466 -0.1700 0.9612 +11159TIP3 H288870 8.546 6.147 12.319 -0.1092 -0.2629 0.4067 +11160TIP3 OH288871 8.302 1.932 15.038 -0.2785 -0.1230 -0.0756 +11160TIP3 H188872 8.384 1.947 14.992 -0.9226 2.9407 -0.4498 +11160TIP3 H288873 8.302 1.996 15.109 -3.0327 1.2083 -1.1241 +11161TIP3 OH288874 6.544 6.152 7.234 0.3210 0.3513 0.0745 +11161TIP3 H188875 6.530 6.238 7.273 0.6176 0.5614 -0.2763 +11161TIP3 H288876 6.625 6.121 7.276 0.4015 0.3906 -0.0525 +11162TIP3 OH288877 0.468 7.036 10.741 0.0394 0.7220 0.3923 +11162TIP3 H188878 0.552 7.066 10.774 -0.3298 0.7213 1.3766 +11162TIP3 H288879 0.411 7.113 10.748 -0.1828 0.5754 0.2241 +11163TIP3 OH288880 5.166 4.343 15.497 0.2111 -0.6433 0.0107 +11163TIP3 H188881 5.145 4.342 15.404 -0.2614 0.4584 0.0870 +11163TIP3 H288882 5.247 4.394 15.503 -2.8610 4.9781 0.6549 +11164TIP3 OH288883 11.177 10.762 11.249 -0.6553 0.6657 -0.5667 +11164TIP3 H188884 11.159 10.841 11.197 0.3805 0.4278 -1.3121 +11164TIP3 H288885 11.270 10.770 11.273 -1.2530 1.1045 1.8461 +11165TIP3 OH288886 1.368 0.836 10.616 -0.1801 0.0176 -0.8630 +11165TIP3 H188887 1.348 0.753 10.658 -0.3959 0.2322 -0.5311 +11165TIP3 H288888 1.455 0.859 10.647 -0.7015 0.6256 0.2246 +11166TIP3 OH288889 10.239 1.562 13.967 -0.0402 -0.1817 0.1446 +11166TIP3 H188890 10.188 1.593 13.893 0.3396 0.2322 0.0567 +11166TIP3 H288891 10.178 1.568 14.041 -0.0244 0.6235 0.1003 +11167TIP3 OH288892 2.934 0.904 12.922 -0.0645 -0.2984 0.1273 +11167TIP3 H188893 2.970 0.988 12.893 0.2623 -1.4234 -2.9972 +11167TIP3 H288894 2.847 0.900 12.882 1.0337 -2.6206 -2.2936 +11168TIP3 OH288895 1.010 3.282 14.552 -0.1637 0.0938 0.1935 +11168TIP3 H188896 0.923 3.242 14.554 -0.2847 0.2914 -0.7387 +11168TIP3 H288897 1.069 3.212 14.581 -0.2013 -1.2919 -2.7276 +11169TIP3 OH288898 4.299 7.424 12.977 0.2703 0.7115 0.5818 +11169TIP3 H188899 4.393 7.409 12.967 0.3342 -0.8497 2.7251 +11169TIP3 H288900 4.291 7.464 13.064 -0.9976 1.5844 0.0833 +11170TIP3 OH288901 4.315 5.412 13.613 0.2025 0.1848 0.0057 +11170TIP3 H188902 4.263 5.429 13.534 0.2172 0.2197 0.0035 +11170TIP3 H288903 4.288 5.481 13.674 -1.0666 -0.8453 0.6460 +11171TIP3 OH288904 7.931 9.099 13.623 0.3411 -0.3183 0.4782 +11171TIP3 H188905 7.955 9.126 13.534 -1.4709 0.2295 0.1111 +11171TIP3 H288906 7.920 9.004 13.618 -1.3270 -0.1174 -0.3268 +11172TIP3 OH288907 4.098 1.678 22.371 -0.4637 0.1620 -0.4801 +11172TIP3 H188908 4.060 1.716 22.450 -1.4163 1.7759 -1.6298 +11172TIP3 H288909 4.022 1.643 22.323 0.0100 -0.1955 -0.9749 +11173TIP3 OH288910 0.906 11.402 13.869 0.2157 -0.2037 -0.3248 +11173TIP3 H188911 0.950 11.348 13.934 0.7764 0.5603 -0.0452 +11173TIP3 H288912 0.977 11.450 13.826 -0.2122 -0.1714 -1.0098 +11174TIP3 OH288913 10.788 3.294 8.994 -0.3183 -0.2353 -0.0501 +11174TIP3 H188914 10.777 3.367 9.054 1.4260 -0.7713 0.9781 +11174TIP3 H288915 10.848 3.234 9.038 -1.4350 -2.1523 -1.0064 +11175TIP3 OH288916 1.890 10.586 12.234 -0.2942 -0.3181 -0.1215 +11175TIP3 H188917 1.854 10.656 12.289 2.9115 0.4472 1.2608 +11175TIP3 H288918 1.931 10.632 12.161 0.8939 -0.7891 0.2284 +11176TIP3 OH288919 3.923 11.233 8.440 0.1948 0.2856 0.2933 +11176TIP3 H188920 3.884 11.157 8.398 1.8193 -0.0826 -0.6456 +11176TIP3 H288921 4.017 11.222 8.428 0.5897 1.4855 1.8196 +11177TIP3 OH288922 0.655 7.329 9.164 0.7201 -0.1100 -0.6625 +11177TIP3 H188923 0.570 7.367 9.144 0.6551 0.1885 0.1564 +11177TIP3 H288924 0.642 7.234 9.154 0.0880 -0.1212 0.2046 +11178TIP3 OH288925 5.201 4.846 10.048 -0.3641 0.7236 0.0637 +11178TIP3 H188926 5.113 4.878 10.031 -0.7317 0.0131 0.5612 +11178TIP3 H288927 5.231 4.896 10.124 -0.2161 1.1768 -0.2881 +11179TIP3 OH288928 9.132 5.448 15.560 -0.6059 -0.1459 -0.7236 +11179TIP3 H188929 9.055 5.501 15.579 -0.3097 0.6879 -1.7366 +11179TIP3 H288930 9.193 5.508 15.516 -0.4382 -1.4154 -2.3234 +11180TIP3 OH288931 4.417 6.269 15.023 0.5179 0.2351 0.5147 +11180TIP3 H188932 4.363 6.288 14.947 -0.2564 0.6144 1.1387 +11180TIP3 H288933 4.369 6.307 15.097 1.5875 0.5005 1.1054 +11181TIP3 OH288934 10.109 8.495 9.954 0.1665 -0.3611 -0.5000 +11181TIP3 H188935 10.104 8.406 9.919 -0.4594 -0.7874 0.6422 +11181TIP3 H288936 10.141 8.483 10.044 0.8774 0.6396 -0.6068 +11182TIP3 OH288937 1.573 2.085 11.896 0.2870 0.2018 0.2435 +11182TIP3 H188938 1.494 2.083 11.842 1.6314 -1.1455 -1.8207 +11182TIP3 H288939 1.582 1.995 11.929 1.6935 -0.0589 -0.7575 +11183TIP3 OH288940 7.640 3.372 15.908 0.1635 -0.0397 0.5725 +11183TIP3 H188941 7.680 3.446 15.862 0.3704 -0.6548 -0.2723 +11183TIP3 H288942 7.706 3.343 15.971 0.4823 -0.1344 0.1987 +11184TIP3 OH288943 5.988 11.504 12.383 -0.4121 0.0172 -0.1410 +11184TIP3 H188944 5.991 11.523 12.477 0.3517 3.9440 -0.7696 +11184TIP3 H288945 6.080 11.500 12.356 -0.5915 0.9979 -0.9756 +11185TIP3 OH288946 1.613 0.972 10.708 0.0539 -0.1573 -0.0358 +11185TIP3 H188947 1.562 1.047 10.738 -0.2253 -0.7279 0.9975 +11185TIP3 H288948 1.704 1.002 10.708 -0.1391 0.4398 -0.4979 +11186TIP3 OH288949 10.868 4.949 11.353 -0.4702 -0.8114 -0.0358 +11186TIP3 H188950 10.790 4.982 11.309 0.3582 0.6547 -0.4497 +11186TIP3 H288951 10.921 5.026 11.371 0.9252 -1.7700 0.1906 +11187TIP3 OH288952 8.044 10.197 8.638 0.4464 -0.4220 -0.4806 +11187TIP3 H188953 7.962 10.245 8.639 -0.3289 -1.7152 -0.2948 +11187TIP3 H288954 8.105 10.254 8.686 -0.2715 0.6400 -0.7933 +11188TIP3 OH288955 3.635 11.463 9.074 0.2974 -0.1780 0.7069 +11188TIP3 H188956 3.648 11.550 9.037 1.7459 0.5275 2.7241 +11188TIP3 H288957 3.593 11.477 9.158 -2.1080 -1.6958 -0.1149 +11189TIP3 OH288958 7.312 4.712 14.301 -0.0167 -0.5071 -0.2135 +11189TIP3 H188959 7.240 4.696 14.239 -1.0539 0.6021 0.6637 +11189TIP3 H288960 7.371 4.771 14.254 -0.8889 0.4718 -0.1131 +11190TIP3 OH288961 2.336 10.307 10.668 0.0693 -0.0951 -0.2674 +11190TIP3 H188962 2.333 10.328 10.574 0.5707 -0.6326 -0.4104 +11190TIP3 H288963 2.298 10.384 10.711 -1.3607 -0.3771 -0.9831 +11191TIP3 OH288964 10.084 0.665 11.109 0.3577 0.6948 -0.0358 +11191TIP3 H188965 10.157 0.724 11.130 0.4296 0.7290 -0.3798 +11191TIP3 H288966 10.010 0.723 11.093 0.9079 0.8576 -2.4445 +11192TIP3 OH288967 6.608 4.384 14.021 0.2496 0.1634 0.0017 +11192TIP3 H188968 6.683 4.337 13.986 1.0562 2.3945 -1.5278 +11192TIP3 H288969 6.537 4.319 14.024 1.3873 -1.2263 -1.5762 +11193TIP3 OH288970 10.142 9.692 10.631 -0.3096 -0.0045 0.2572 +11193TIP3 H188971 10.122 9.728 10.544 -0.3992 0.4267 0.4523 +11193TIP3 H288972 10.057 9.678 10.671 -0.2616 0.0488 0.3775 +11194TIP3 OH288973 2.754 6.296 14.810 -0.0376 -0.0207 -0.0928 +11194TIP3 H188974 2.699 6.228 14.847 0.4013 0.2064 1.0090 +11194TIP3 H288975 2.767 6.269 14.719 1.2160 -2.1553 0.6313 +11195TIP3 OH288976 7.763 1.700 8.936 0.0634 0.9496 0.7967 +11195TIP3 H188977 7.704 1.742 8.998 -0.3066 0.4131 0.8212 +11195TIP3 H288978 7.755 1.751 8.856 -3.0263 -0.9908 -0.3074 +11196TIP3 OH288979 0.999 6.433 7.629 -0.6431 -0.0353 0.7087 +11196TIP3 H188980 0.944 6.366 7.670 -1.8375 0.8114 0.5620 +11196TIP3 H288981 0.953 6.456 7.548 0.8941 -0.5882 -0.3601 +11197TIP3 OH288982 4.440 7.823 12.964 -0.3779 -0.3732 0.3831 +11197TIP3 H188983 4.476 7.851 13.048 0.2327 0.9322 -0.2743 +11197TIP3 H288984 4.502 7.858 12.899 -0.9909 -1.0976 -0.6207 +11198TIP3 OH288985 4.676 8.185 14.822 -0.7501 0.0123 0.0105 +11198TIP3 H188986 4.589 8.152 14.844 -0.8660 0.8523 0.8203 +11198TIP3 H288987 4.682 8.172 14.727 -0.4138 -3.2214 0.3668 +11199TIP3 OH288988 2.317 8.617 15.461 0.3271 -0.4261 0.0833 +11199TIP3 H188989 2.315 8.530 15.500 0.0419 -0.3751 0.1875 +11199TIP3 H288990 2.229 8.652 15.476 0.3432 -0.2438 -0.2366 +11200TIP3 OH288991 2.130 5.359 10.839 0.3498 -0.3302 0.6327 +11200TIP3 H188992 2.070 5.366 10.765 -1.0335 -1.8674 1.5340 +11200TIP3 H288993 2.169 5.272 10.831 0.3031 -0.4531 1.6045 +11201TIP3 OH288994 4.711 1.269 12.552 -0.6041 0.2868 -0.2664 +11201TIP3 H188995 4.634 1.314 12.587 0.8538 0.9924 2.3736 +11201TIP3 H288996 4.753 1.232 12.630 1.5349 -0.3476 -1.6500 +11202TIP3 OH288997 11.306 0.205 15.730 0.2082 0.1177 -0.0764 +11202TIP3 H188998 11.385 0.151 15.741 1.8467 2.3705 0.0106 +11202TIP3 H288999 11.264 0.171 15.651 -0.1731 -2.7491 1.2352 +11203TIP3 OH289000 5.829 9.108 11.406 -0.4562 0.4839 0.4557 +11203TIP3 H189001 5.819 9.202 11.423 -1.1045 0.0245 2.9476 +11203TIP3 H289002 5.873 9.104 11.321 -0.2231 3.0281 0.3759 +11204TIP3 OH289003 0.280 2.917 13.500 -0.3349 0.2086 -0.3369 +11204TIP3 H189004 0.194 2.925 13.460 -0.4110 0.3399 -0.1514 +11204TIP3 H289005 0.300 2.824 13.496 -0.0537 0.3054 -1.2686 +11205TIP3 OH289006 1.445 2.086 9.959 0.2976 -0.3355 -0.6266 +11205TIP3 H189007 1.520 2.131 9.921 -0.4316 -0.2826 -2.0476 +11205TIP3 H289008 1.466 1.993 9.950 0.0765 -0.3260 -1.2858 +11206TIP3 OH289009 3.289 2.943 11.205 -0.1320 0.1908 -0.1901 +11206TIP3 H189010 3.333 2.991 11.134 1.3966 -0.1784 0.4664 +11206TIP3 H289011 3.349 2.873 11.228 -0.7804 0.0428 1.1856 +11207TIP3 OH289012 7.109 3.065 8.324 -0.5204 -0.7377 -0.7127 +11207TIP3 H189013 7.179 3.108 8.372 -4.0467 3.2246 1.6054 +11207TIP3 H289014 7.093 3.120 8.248 -0.4935 -2.2137 -1.8454 +11208TIP3 OH289015 10.349 4.388 10.415 0.4597 0.0765 -0.3675 +11208TIP3 H189016 10.428 4.347 10.450 0.8265 -0.2387 -1.5340 +11208TIP3 H289017 10.374 4.421 10.329 -0.2231 1.4984 -0.0642 +11209TIP3 OH289018 5.132 3.261 15.593 0.0208 0.1171 0.2635 +11209TIP3 H189019 5.162 3.202 15.524 -0.9287 -1.2689 1.0050 +11209TIP3 H289020 5.207 3.268 15.652 0.0620 -0.5624 0.3002 +11210TIP3 OH289021 -0.010 9.705 11.679 0.1130 -0.5756 0.0747 +11210TIP3 H189022 0.039 9.634 11.720 0.6302 0.6690 1.7085 +11210TIP3 H289023 0.054 9.748 11.622 -0.3984 -1.8113 -1.5323 +11211TIP3 OH289024 3.178 2.100 13.532 0.3789 0.1341 -0.0862 +11211TIP3 H189025 3.264 2.097 13.491 0.5684 -0.8128 0.3518 +11211TIP3 H289026 3.157 2.194 13.538 0.9843 0.3348 -0.9850 +11212TIP3 OH289027 3.085 7.494 15.065 0.1654 0.3233 0.0660 +11212TIP3 H189028 3.158 7.485 15.125 0.0140 0.3832 0.2618 +11212TIP3 H289029 3.118 7.548 14.994 1.1569 -1.8431 -1.2324 +11213TIP3 OH289030 10.202 11.522 9.672 0.2680 0.1323 -0.4053 +11213TIP3 H189031 10.117 11.561 9.651 -0.2966 -1.0629 -0.3705 +11213TIP3 H289032 10.211 11.532 9.766 -0.6262 -1.2659 -0.1528 +11214TIP3 OH289033 9.944 4.478 7.789 0.0797 -0.0440 0.0482 +11214TIP3 H189034 9.956 4.541 7.860 -2.3896 -1.5136 1.9131 +11214TIP3 H289035 9.857 4.497 7.754 1.6402 1.3963 -3.5538 +11215TIP3 OH289036 10.739 7.017 15.131 0.2753 -0.3363 0.5866 +11215TIP3 H189037 10.794 7.092 15.152 1.3116 -1.2610 1.2751 +11215TIP3 H289038 10.690 7.000 15.212 0.1434 -0.4893 0.4766 +11216TIP3 OH289039 2.711 5.073 13.422 -0.7836 -0.5950 -0.3890 +11216TIP3 H189040 2.795 5.118 13.419 -1.4129 0.5917 -1.3087 +11216TIP3 H289041 2.711 5.028 13.506 -0.8198 2.6323 1.5315 +11217TIP3 OH289042 1.103 5.230 9.084 0.3298 -0.4397 -0.2733 +11217TIP3 H189043 1.179 5.287 9.076 -0.8522 1.0410 -1.6463 +11217TIP3 H289044 1.056 5.241 9.002 -1.9268 -0.4865 0.9272 +11218TIP3 OH289045 4.499 10.146 9.685 0.0541 0.3776 -0.5908 +11218TIP3 H189046 4.564 10.110 9.625 1.8251 0.4013 1.1988 +11218TIP3 H289047 4.458 10.217 9.637 0.7929 -0.1387 -2.0487 +11219TIP3 OH289048 4.125 9.527 10.786 0.4519 -0.2495 -0.2478 +11219TIP3 H189049 4.203 9.480 10.757 0.2396 -0.0615 -1.1647 +11219TIP3 H289050 4.129 9.524 10.882 0.2418 -2.4574 -0.2651 +11220TIP3 OH289051 6.851 11.454 15.990 -0.0658 0.1651 -0.4496 +11220TIP3 H189052 6.895 11.464 16.074 -1.4248 2.0862 0.1201 +11220TIP3 H289053 6.798 11.375 15.999 -1.0540 0.9515 0.9564 +11221TIP3 OH289054 6.632 10.913 13.234 0.1656 -0.1770 -0.2547 +11221TIP3 H189055 6.699 10.856 13.273 -0.9476 -0.1184 1.8725 +11221TIP3 H289056 6.677 10.996 13.219 0.4907 0.0389 1.6593 +11222TIP3 OH289057 0.698 6.799 12.775 -0.3702 -0.0406 -0.3260 +11222TIP3 H189058 0.739 6.868 12.827 -0.6557 -0.7677 0.9064 +11222TIP3 H289059 0.649 6.846 12.707 0.0591 0.9341 0.0259 +11223TIP3 OH289060 3.553 8.305 10.402 -0.0525 0.0347 0.1752 +11223TIP3 H189061 3.541 8.225 10.453 0.4534 -0.4684 -0.4734 +11223TIP3 H289062 3.467 8.346 10.401 -0.7057 -1.2832 -0.7539 +11224TIP3 OH289063 0.412 2.607 8.995 -0.4204 0.0745 -0.3510 +11224TIP3 H189064 0.476 2.655 8.943 0.3344 0.1540 0.6081 +11224TIP3 H289065 0.458 2.527 9.021 0.1639 1.1564 2.2564 +11225TIP3 OH289066 4.214 1.936 14.140 -0.1519 -0.0388 -0.2909 +11225TIP3 H189067 4.279 2.003 14.159 0.1933 -0.1583 -0.9911 +11225TIP3 H289068 4.143 1.983 14.096 -0.7208 0.1544 0.8091 +11226TIP3 OH289069 4.539 3.304 14.394 0.1654 -0.0928 0.1959 +11226TIP3 H189070 4.534 3.374 14.329 -0.4209 -1.4573 -1.2838 +11226TIP3 H289071 4.586 3.343 14.468 -1.3477 2.2845 0.0033 +11227TIP3 OH289072 7.071 8.415 8.670 -0.2480 0.3258 -0.1918 +11227TIP3 H189073 7.161 8.390 8.650 -0.9605 -1.9548 -0.8684 +11227TIP3 H289074 7.074 8.446 8.761 1.1893 0.2313 -0.1869 +11228TIP3 OH289075 10.548 7.576 10.301 0.8450 0.2524 -0.0703 +11228TIP3 H189076 10.492 7.596 10.226 -0.2758 -0.1945 0.6309 +11228TIP3 H289077 10.515 7.492 10.333 1.1303 0.5750 1.0984 +11229TIP3 OH289078 4.787 1.702 11.159 -0.1390 -0.2231 0.2576 +11229TIP3 H189079 4.843 1.770 11.196 1.0823 -0.5075 -1.0048 +11229TIP3 H289080 4.814 1.622 11.203 0.2916 -0.3218 -0.1823 +11230TIP3 OH289081 3.753 10.235 10.331 0.1779 0.0081 -0.3935 +11230TIP3 H189082 3.838 10.260 10.368 0.9763 -1.1091 -1.3627 +11230TIP3 H289083 3.727 10.158 10.381 1.6897 -2.0552 -2.5524 +11231TIP3 OH289084 8.603 6.500 9.364 0.3835 0.2274 -0.0603 +11231TIP3 H189085 8.668 6.438 9.398 2.1900 1.3919 -1.2109 +11231TIP3 H289086 8.612 6.494 9.269 -1.1732 0.4669 -0.2394 +11232TIP3 OH289087 9.354 7.081 10.017 0.5463 -0.0647 0.2124 +11232TIP3 H189088 9.336 7.048 10.105 -0.3566 0.4232 0.2189 +11232TIP3 H289089 9.267 7.095 9.978 0.9008 1.6776 -0.0184 +11233TIP3 OH289090 0.578 11.314 9.299 -0.6503 0.4319 0.1928 +11233TIP3 H189091 0.629 11.262 9.361 -2.2026 1.0225 2.0718 +11233TIP3 H289092 0.624 11.397 9.293 -0.9370 0.6793 1.2617 +11234TIP3 OH289093 10.598 2.657 8.492 -0.2423 -0.3327 0.1131 +11234TIP3 H189094 10.663 2.651 8.562 -0.4499 1.4380 0.5115 +11234TIP3 H289095 10.515 2.672 8.537 -0.9382 -2.2988 -0.4055 +11235TIP3 OH289096 1.277 4.254 10.943 -0.1285 0.0819 -0.4297 +11235TIP3 H189097 1.230 4.333 10.968 -0.3060 0.8029 -2.8669 +11235TIP3 H289098 1.306 4.269 10.853 -2.5447 -3.6589 -2.0953 +11236TIP3 OH289099 1.901 9.345 11.464 0.2012 0.2170 -0.4210 +11236TIP3 H189100 1.855 9.266 11.434 -0.5016 -0.3171 1.8735 +11236TIP3 H289101 1.993 9.328 11.443 0.2365 -1.7703 0.9908 +11237TIP3 OH289102 10.207 7.520 11.875 0.6178 0.5807 -0.0068 +11237TIP3 H189103 10.265 7.560 11.809 0.4444 1.0696 0.1337 +11237TIP3 H289104 10.247 7.543 11.959 0.6148 0.2978 0.0741 +11238TIP3 OH289105 2.397 2.075 14.304 0.1308 0.6851 -0.2388 +11238TIP3 H189106 2.422 2.059 14.213 -0.4571 0.2800 -0.3254 +11238TIP3 H289107 2.406 1.990 14.347 -1.6662 0.3757 -0.4028 +11239TIP3 OH289108 8.668 1.409 16.206 0.3763 0.8360 -0.4003 +11239TIP3 H189109 8.681 1.317 16.185 -2.5792 0.5071 -1.1155 +11239TIP3 H289110 8.577 1.415 16.234 1.0207 3.2388 1.5681 +11240TIP3 OH289111 3.785 8.501 14.124 -0.4729 0.0165 0.7202 +11240TIP3 H189112 3.807 8.540 14.040 -0.3582 0.7771 1.0944 +11240TIP3 H289113 3.713 8.555 14.158 1.0675 1.2321 2.1858 +11241TIP3 OH289114 6.840 3.479 15.694 -0.4240 -0.5103 0.5820 +11241TIP3 H189115 6.889 3.557 15.721 -1.5417 -0.0617 1.3819 +11241TIP3 H289116 6.833 3.486 15.599 -0.9501 0.6253 0.6980 +11242TIP3 OH289117 6.190 4.328 14.650 -0.3375 0.1502 0.6523 +11242TIP3 H189118 6.226 4.266 14.713 1.1704 -0.0482 -0.3347 +11242TIP3 H289119 6.260 4.393 14.638 -1.4796 1.4734 0.8801 +11243TIP3 OH289120 10.363 0.087 7.656 -0.0852 -0.1500 -0.1257 +11243TIP3 H189121 10.358 0.005 7.706 1.6620 -0.2816 -0.1037 +11243TIP3 H289122 10.456 0.109 7.655 -0.4051 1.3042 -1.0127 +11244TIP3 OH289123 1.813 1.859 13.880 0.2478 0.3853 -0.1301 +11244TIP3 H189124 1.776 1.947 13.873 -1.0683 -0.0470 1.0455 +11244TIP3 H289125 1.908 1.874 13.886 0.1472 1.6418 -1.0820 +11245TIP3 OH289126 2.366 0.386 15.828 -0.1093 0.2502 0.0620 +11245TIP3 H189127 2.287 0.332 15.842 -1.3619 1.8707 -0.4889 +11245TIP3 H289128 2.359 0.456 15.893 0.9250 0.3856 0.0438 +11246TIP3 OH289129 6.119 0.678 8.077 -0.3686 -0.3960 0.1298 +11246TIP3 H189130 6.102 0.650 7.987 -0.2130 1.5577 -0.5573 +11246TIP3 H289131 6.041 0.729 8.101 0.3535 0.5793 0.4528 +11247TIP3 OH289132 9.886 9.118 12.667 0.0789 0.1146 0.4184 +11247TIP3 H189133 9.940 9.041 12.684 -1.3927 -0.4753 3.1793 +11247TIP3 H289134 9.920 9.185 12.727 0.1474 1.0113 -0.5910 +11248TIP3 OH289135 4.580 7.442 8.770 0.4496 -0.2889 0.9905 +11248TIP3 H189136 4.642 7.412 8.836 0.8985 1.8212 1.6075 +11248TIP3 H289137 4.573 7.537 8.785 0.0618 0.1575 -1.5579 +11249TIP3 OH289138 8.391 9.397 16.442 0.1009 0.6445 -0.1886 +11249TIP3 H189139 8.332 9.322 16.453 4.5702 -3.3904 -0.2297 +11249TIP3 H289140 8.427 9.387 16.354 0.1892 3.5513 -0.5775 +11250TIP3 OH289141 11.453 8.824 12.345 0.5337 0.2733 -0.3103 +11250TIP3 H189142 11.382 8.761 12.344 -0.0388 0.8974 0.1488 +11250TIP3 H289143 11.430 8.886 12.414 1.6985 0.2893 0.0933 +11251TIP3 OH289144 3.738 7.707 9.229 0.4865 -0.3468 0.2337 +11251TIP3 H189145 3.774 7.621 9.249 -0.7101 -1.2721 -1.3692 +11251TIP3 H289146 3.740 7.712 9.133 0.4866 1.4052 0.2933 +11252TIP3 OH289147 8.424 9.754 14.406 -0.2210 0.3997 0.3259 +11252TIP3 H189148 8.383 9.668 14.396 -0.5034 0.5927 -0.2122 +11252TIP3 H289149 8.516 9.735 14.425 -0.1042 -0.0187 -0.5969 +11253TIP3 OH289150 5.241 6.977 15.334 -0.4279 0.1512 -0.6650 +11253TIP3 H189151 5.336 6.983 15.323 -0.4425 0.2054 -0.7740 +11253TIP3 H289152 5.222 6.884 15.336 -0.4884 0.1233 -1.7460 +11254TIP3 OH289153 2.882 5.885 9.018 -0.2973 -0.1134 0.0868 +11254TIP3 H189154 2.977 5.901 9.021 0.0791 -1.7247 -1.2920 +11254TIP3 H289155 2.869 5.808 9.074 -0.2532 -1.7829 -2.0600 +11255TIP3 OH289156 8.573 6.795 14.503 0.1596 -0.2453 -0.5240 +11255TIP3 H189157 8.478 6.782 14.510 0.1771 0.0561 0.5630 +11255TIP3 H289158 8.583 6.862 14.436 -0.4266 -0.0250 -0.3986 +11256TIP3 OH289159 3.152 11.313 14.184 0.0578 0.0205 -0.3553 +11256TIP3 H189160 3.190 11.262 14.256 1.1714 -0.7506 -1.4450 +11256TIP3 H289161 3.076 11.356 14.223 -0.7244 -2.1704 0.7327 +11257TIP3 OH289162 0.907 8.101 10.061 0.2481 0.4064 0.0331 +11257TIP3 H189163 0.821 8.103 10.102 1.1697 0.5496 2.1200 +11257TIP3 H289164 0.927 8.007 10.053 0.4727 0.3606 0.9423 +11258TIP3 OH289165 5.740 2.113 12.061 0.3512 0.0875 -0.0822 +11258TIP3 H189166 5.682 2.169 12.009 -0.2969 0.9274 1.4661 +11258TIP3 H289167 5.716 2.024 12.036 -1.4347 0.4226 0.2877 +11259TIP3 OH289168 7.559 5.389 12.189 0.3601 0.0051 0.4944 +11259TIP3 H189169 7.538 5.313 12.242 0.5260 -0.8761 -0.6525 +11259TIP3 H289170 7.646 5.371 12.153 0.1476 0.4473 -0.2774 +11260TIP3 OH289171 1.807 1.511 7.506 0.6324 -0.0297 0.3648 +11260TIP3 H189172 1.767 1.587 7.549 -0.5018 -0.8838 0.8951 +11260TIP3 H289173 1.773 1.513 7.417 0.4224 -0.0282 0.4437 +11261TIP3 OH289174 8.202 9.748 13.122 0.4647 0.1767 -0.3404 +11261TIP3 H189175 8.220 9.842 13.133 3.6119 -0.1750 -1.3839 +11261TIP3 H289176 8.194 9.714 13.211 1.8735 1.0799 0.1781 +11262TIP3 OH289177 10.401 4.996 9.639 0.2649 0.1382 -0.2642 +11262TIP3 H189178 10.307 4.988 9.624 -0.0625 2.2361 0.3197 +11262TIP3 H289179 10.429 4.908 9.664 -1.3912 -0.6904 -1.1651 +11263TIP3 OH289180 9.397 4.905 14.012 0.4015 -0.3230 0.2061 +11263TIP3 H189181 9.379 4.917 14.105 1.6296 0.4716 0.3574 +11263TIP3 H289182 9.455 4.977 13.989 -0.1553 -0.3166 -1.2698 +11264TIP3 OH289183 5.573 10.316 14.484 -0.6990 0.0583 0.2884 +11264TIP3 H189184 5.579 10.266 14.403 0.7448 -0.4258 0.6553 +11264TIP3 H289185 5.568 10.407 14.455 3.4530 0.2584 -0.4561 +11265TIP3 OH289186 4.767 4.572 12.296 0.0707 0.2444 -0.0591 +11265TIP3 H189187 4.759 4.660 12.334 3.4858 0.6398 0.0818 +11265TIP3 H289188 4.776 4.588 12.202 2.2367 0.2657 0.1084 +11266TIP3 OH289189 10.616 6.647 13.006 0.0109 -0.3157 0.1640 +11266TIP3 H189190 10.661 6.596 12.939 0.7990 -0.7046 0.9733 +11266TIP3 H289191 10.583 6.582 13.068 -4.2469 -0.3871 -1.7717 +11267TIP3 OH289192 10.904 2.753 13.059 0.9091 1.2982 -0.1612 +11267TIP3 H189193 10.974 2.817 13.066 0.2512 1.8784 1.6248 +11267TIP3 H289194 10.948 2.668 13.063 1.5276 1.6558 0.8213 +11268TIP3 OH289195 2.810 9.348 10.193 0.6149 0.0446 0.4721 +11268TIP3 H189196 2.880 9.412 10.183 0.5285 0.0071 -0.4596 +11268TIP3 H289197 2.731 9.401 10.206 0.3705 0.1814 -1.3821 +11269TIP3 OH289198 4.767 10.844 13.483 -0.3069 -0.2455 -0.2862 +11269TIP3 H189199 4.835 10.779 13.463 -1.0833 -0.7934 -1.2700 +11269TIP3 H289200 4.804 10.927 13.455 -0.2795 -0.6295 -1.4459 +11270TIP3 OH289201 3.618 3.679 10.089 -0.3624 0.2997 0.2683 +11270TIP3 H189202 3.682 3.611 10.108 1.2164 1.5573 -0.3579 +11270TIP3 H289203 3.563 3.682 10.168 0.5468 -0.5633 0.9713 +11271TIP3 OH289204 9.785 10.056 8.679 0.2169 0.4122 0.4947 +11271TIP3 H189205 9.703 10.008 8.688 -0.7217 2.0539 1.3642 +11271TIP3 H289206 9.793 10.075 8.586 -0.2631 0.0363 0.3754 +11272TIP3 OH289207 8.957 10.908 11.149 0.6074 0.2280 0.3321 +11272TIP3 H189208 8.951 10.866 11.064 -0.7002 -0.6149 0.8132 +11272TIP3 H289209 8.963 11.001 11.129 3.0317 -0.0693 -0.7349 +11273TIP3 OH289210 5.716 3.343 9.058 -0.7981 0.1938 0.1764 +11273TIP3 H189211 5.635 3.394 9.057 -0.6508 0.4438 0.9339 +11273TIP3 H289212 5.686 3.252 9.053 -1.0922 0.3107 -0.2956 +11274TIP3 OH289213 4.737 9.145 11.632 -0.0433 0.0277 -0.7192 +11274TIP3 H189214 4.727 9.075 11.567 -1.8061 -0.6931 0.2603 +11274TIP3 H289215 4.771 9.100 11.709 -1.9749 0.0262 0.1923 +11275TIP3 OH289216 8.298 5.556 13.070 0.3231 -0.3715 0.1550 +11275TIP3 H189217 8.220 5.547 13.014 -0.0717 1.4930 0.3352 +11275TIP3 H289218 8.266 5.538 13.158 -0.9213 3.7943 0.7985 +11276TIP3 OH289219 0.481 6.513 13.516 0.2368 -0.0255 -0.2107 +11276TIP3 H189220 0.470 6.529 13.422 0.6891 -2.2284 -0.6926 +11276TIP3 H289221 0.487 6.601 13.554 -1.2964 0.9629 -2.0441 +11277TIP3 OH289222 10.893 9.293 14.332 -0.3111 0.2397 -0.3064 +11277TIP3 H189223 10.839 9.290 14.253 0.9895 -2.2789 -1.2155 +11277TIP3 H289224 10.971 9.243 14.309 2.4925 3.6478 0.9350 +11278TIP3 OH289225 5.097 5.758 9.003 -0.4352 -0.3057 0.5891 +11278TIP3 H189226 5.104 5.793 8.914 -0.3248 -0.4913 0.5243 +11278TIP3 H289227 5.142 5.823 9.058 -1.6567 0.4908 0.6960 +11279TIP3 OH289228 9.266 9.669 16.419 0.6679 -0.0596 -0.4975 +11279TIP3 H189229 9.211 9.747 16.431 -1.0819 -0.9389 -2.2572 +11279TIP3 H289230 9.205 9.601 16.390 2.4650 -1.5478 -0.9472 +11280TIP3 OH289231 7.022 8.549 10.083 -0.2243 0.4406 0.2323 +11280TIP3 H189232 7.060 8.618 10.028 0.3988 -0.8683 -1.0530 +11280TIP3 H289233 7.097 8.514 10.132 -0.1240 -0.6776 -0.6723 +11281TIP3 OH289234 11.079 4.831 11.736 0.1322 0.3841 0.2809 +11281TIP3 H189235 10.987 4.858 11.727 0.4843 1.1886 -1.3618 +11281TIP3 H289236 11.078 4.737 11.718 -0.6001 0.0023 2.1595 +11282TIP3 OH289237 5.065 8.153 9.835 0.3967 0.3592 -0.1680 +11282TIP3 H189238 5.020 8.236 9.825 -0.4928 -0.1552 -0.5202 +11282TIP3 H289239 5.119 8.146 9.756 -0.5240 0.0113 -0.7836 +11283TIP3 OH289240 5.901 11.253 14.980 0.1586 0.6548 0.1878 +11283TIP3 H189241 5.896 11.192 14.906 -0.0096 1.9309 -0.8907 +11283TIP3 H289242 5.916 11.197 15.056 -1.4531 -0.8655 -0.5430 +11284TIP3 OH289243 5.136 9.869 12.853 0.6089 -0.0281 0.6292 +11284TIP3 H189244 5.231 9.873 12.867 0.5157 -0.6381 1.5476 +11284TIP3 H289245 5.121 9.781 12.818 0.5878 0.7605 -1.5046 +11285TIP3 OH289246 7.718 7.221 11.061 -1.2120 0.1568 -0.1040 +11285TIP3 H189247 7.665 7.148 11.029 -2.0175 0.7198 -0.0847 +11285TIP3 H289248 7.702 7.292 10.999 -1.5868 0.7681 0.6614 +11286TIP3 OH289249 7.590 6.204 11.011 0.0870 0.2476 0.1435 +11286TIP3 H189250 7.547 6.131 10.967 -2.3257 1.8315 -0.3273 +11286TIP3 H289251 7.632 6.253 10.940 0.4201 0.1462 0.2665 +11287TIP3 OH289252 3.482 9.594 13.150 -0.4137 0.1736 -0.3604 +11287TIP3 H189253 3.564 9.557 13.181 -0.9367 -0.9036 -0.1829 +11287TIP3 H289254 3.437 9.520 13.108 -1.3690 0.6924 -0.2955 +11288TIP3 OH289255 9.811 10.630 9.706 0.1878 0.2118 0.0361 +11288TIP3 H189256 9.790 10.662 9.794 -0.6078 0.6666 -0.3158 +11288TIP3 H289257 9.730 10.590 9.675 -0.0382 1.4723 -1.1059 +11289TIP3 OH289258 0.706 10.844 13.228 -0.3740 -0.3295 -0.4952 +11289TIP3 H189259 0.726 10.756 13.195 -0.0816 -1.1065 1.6375 +11289TIP3 H289260 0.669 10.830 13.315 0.8702 1.7222 0.4424 +11290TIP3 OH289261 -0.025 7.912 14.469 0.0349 -0.0320 0.1814 +11290TIP3 H189262 -0.014 7.886 14.561 -1.5081 1.4005 0.8248 +11290TIP3 H289263 0.065 7.928 14.439 0.5503 -0.0966 1.5634 +11291TIP3 OH289264 9.412 2.923 13.701 -0.0538 0.0717 0.2042 +11291TIP3 H189265 9.504 2.942 13.719 -0.5439 1.0850 1.8702 +11291TIP3 H289266 9.414 2.866 13.624 1.9856 -0.3633 0.5143 +11292TIP3 OH289267 1.031 3.410 13.513 -0.1510 0.0065 -0.0098 +11292TIP3 H189268 0.939 3.392 13.529 -0.5038 2.0229 0.5957 +11292TIP3 H289269 1.041 3.503 13.536 1.8500 0.0415 -0.8323 +11293TIP3 OH289270 6.964 10.305 15.203 -0.2655 -0.2177 -0.4263 +11293TIP3 H189271 6.915 10.384 15.226 -0.0434 0.3608 -1.8590 +11293TIP3 H289272 6.965 10.254 15.284 -2.5957 0.0789 -0.1421 +11294TIP3 OH289273 1.743 11.014 14.725 0.3329 0.2983 -0.1630 +11294TIP3 H189274 1.792 11.093 14.702 1.2435 0.0318 0.7788 +11294TIP3 H289275 1.653 11.043 14.733 0.8029 1.4805 1.2018 +11295TIP3 OH289276 9.036 2.147 14.230 -0.4144 0.0206 -0.3590 +11295TIP3 H189277 8.970 2.157 14.299 -1.0168 -1.6562 -0.6238 +11295TIP3 H289278 8.984 2.137 14.150 0.1952 -0.2691 -0.7205 +11296TIP3 OH289279 9.490 8.174 8.835 0.1272 -0.4660 0.5693 +11296TIP3 H189280 9.488 8.080 8.820 -0.8839 -0.4304 0.3821 +11296TIP3 H289281 9.405 8.205 8.802 0.1559 0.4017 1.2837 +11297TIP3 OH289282 11.626 2.789 11.716 0.5000 -0.7152 -0.3917 +11297TIP3 H189283 11.671 2.861 11.672 -0.0943 -0.7283 -1.0522 +11297TIP3 H289284 11.586 2.739 11.644 -2.0390 0.2950 0.1975 +11298TIP3 OH289285 9.457 2.124 13.478 -0.2107 -0.7147 0.1086 +11298TIP3 H189286 9.376 2.117 13.529 0.8593 -0.3286 1.9481 +11298TIP3 H289287 9.462 2.217 13.454 0.4686 -0.3947 1.4049 +11299TIP3 OH289288 1.553 11.665 11.201 0.5204 -0.1250 -0.0552 +11299TIP3 H189289 1.519 11.676 11.290 -0.4408 -0.4263 -0.3745 +11299TIP3 H289290 1.647 11.649 11.213 1.0920 3.1113 0.7322 +11300TIP3 OH289291 9.638 1.211 15.188 0.6497 -0.0633 -0.1992 +11300TIP3 H189292 9.603 1.294 15.220 -0.1499 0.1006 -1.4282 +11300TIP3 H289293 9.722 1.233 15.149 0.8139 0.0245 0.1991 +11301TIP3 OH289294 3.873 8.636 15.557 -0.4903 -0.5296 0.1580 +11301TIP3 H189295 3.848 8.561 15.503 -0.3746 0.4853 -1.3473 +11301TIP3 H289296 3.829 8.621 15.641 -2.0199 -1.3275 -0.7506 +11302TIP3 OH289297 6.523 11.661 12.715 1.0114 -0.7044 0.3249 +11302TIP3 H189298 6.617 11.650 12.700 0.9268 0.2899 -1.1552 +11302TIP3 H289299 6.517 11.729 12.783 1.3510 -0.4117 0.0608 +11303TIP3 OH289300 7.202 4.419 8.353 0.3646 -1.0045 -0.3922 +11303TIP3 H189301 7.250 4.351 8.400 3.2572 0.7393 -0.5242 +11303TIP3 H289302 7.240 4.417 8.265 -1.4155 -0.9553 -1.1896 +11304TIP3 OH289303 0.274 7.605 8.979 -0.4829 -0.3299 -0.2241 +11304TIP3 H189304 0.331 7.648 9.043 0.2395 -1.8321 0.1787 +11304TIP3 H289305 0.269 7.667 8.906 -2.1418 1.9064 1.6260 +11305TIP3 OH289306 10.432 11.402 9.780 0.2164 0.0646 -0.7981 +11305TIP3 H189307 10.361 11.437 9.727 -0.1655 -0.2540 -0.5032 +11305TIP3 H289308 10.424 11.307 9.770 -0.2189 -0.0232 0.2905 +11306TIP3 OH289309 4.762 6.411 11.511 -0.1893 0.4314 0.2065 +11306TIP3 H189310 4.701 6.367 11.452 -0.2175 -1.8370 1.8024 +11306TIP3 H289311 4.849 6.382 11.483 0.1481 2.7309 -1.3235 +11307TIP3 OH289312 9.005 7.146 9.061 -0.1624 0.1112 0.3462 +11307TIP3 H189313 9.066 7.146 8.988 -0.6379 -1.7583 -0.0929 +11307TIP3 H289314 9.050 7.096 9.130 -0.2770 0.6974 0.8597 +11308TIP3 OH289315 7.380 10.033 9.397 -0.3175 0.2676 0.0871 +11308TIP3 H189316 7.304 10.022 9.340 -1.4481 -0.6752 1.7000 +11308TIP3 H289317 7.386 9.950 9.445 1.7877 0.2889 -0.0339 +11309TIP3 OH289318 11.357 4.375 14.594 -0.5680 -0.1938 0.3826 +11309TIP3 H189319 11.402 4.304 14.638 -0.7012 0.1726 1.1245 +11309TIP3 H289320 11.427 4.434 14.566 -0.5533 0.2311 1.2792 +11310TIP3 OH289321 8.432 5.897 10.008 -0.2152 0.0997 0.6409 +11310TIP3 H189322 8.339 5.920 10.000 0.1097 0.8952 -1.2983 +11310TIP3 H289323 8.436 5.807 9.976 -0.4171 -0.2307 1.5108 +11311TIP3 OH289324 11.636 1.044 9.439 -0.0142 0.0132 0.3484 +11311TIP3 H189325 11.549 1.010 9.416 1.1711 -0.5519 -4.1749 +11311TIP3 H289326 11.688 0.967 9.458 0.0843 0.1846 0.7862 +11312TIP3 OH289327 10.678 8.742 11.784 -0.0506 -0.0861 0.0779 +11312TIP3 H189328 10.660 8.650 11.768 -1.6039 0.1518 0.2656 +11312TIP3 H289329 10.727 8.743 11.867 -0.7007 -0.7000 0.4783 +11313TIP3 OH289330 4.722 2.192 7.230 -0.6827 -0.1325 0.2637 +11313TIP3 H189331 4.797 2.192 7.290 -1.2403 -0.3852 0.9845 +11313TIP3 H289332 4.673 2.113 7.254 -0.6984 -0.4619 -0.8132 +11314TIP3 OH289333 7.748 1.787 8.366 0.0676 0.0590 -0.0879 +11314TIP3 H189334 7.721 1.807 8.456 -1.5552 -0.6669 -0.3820 +11314TIP3 H289335 7.666 1.780 8.317 0.8380 -1.4007 -1.2431 +11315TIP3 OH289336 5.110 11.415 15.685 0.1771 0.3559 -0.3320 +11315TIP3 H189337 5.174 11.486 15.678 0.3644 0.2982 0.6505 +11315TIP3 H289338 5.041 11.439 15.624 1.5038 -0.0052 -2.0613 +11316TIP3 OH289339 7.023 6.496 13.510 0.0834 -0.2912 -0.7051 +11316TIP3 H189340 6.954 6.449 13.557 -0.5005 0.3088 -0.9459 +11316TIP3 H289341 7.066 6.430 13.457 1.6479 -1.2937 1.6388 +11317TIP3 OH289342 2.570 9.560 9.978 0.4511 0.4315 -0.3681 +11317TIP3 H189343 2.551 9.537 10.068 -1.9392 -0.3744 -1.0092 +11317TIP3 H289344 2.617 9.484 9.943 1.6167 0.8564 0.2322 +11318TIP3 OH289345 1.631 3.669 7.343 0.7525 -0.0252 0.5759 +11318TIP3 H189346 1.648 3.687 7.250 -1.7646 2.0713 0.3958 +11318TIP3 H289347 1.639 3.574 7.351 -0.8029 -0.5164 -2.2888 +11319TIP3 OH289348 9.904 10.311 13.044 -0.1411 0.2953 -0.6945 +11319TIP3 H189349 9.884 10.218 13.052 -0.0600 0.3396 0.0512 +11319TIP3 H289350 9.868 10.336 12.959 -0.3845 -0.3573 -0.7863 +11320TIP3 OH289351 6.862 0.055 12.763 0.1063 0.0213 0.3808 +11320TIP3 H189352 6.918 0.074 12.688 0.9219 0.0440 0.9801 +11320TIP3 H289353 6.905 0.099 12.837 0.0053 -1.0163 1.0846 +11321TIP3 OH289354 4.466 7.385 14.567 -0.3329 0.0549 -0.4486 +11321TIP3 H189355 4.440 7.427 14.484 0.9724 0.2359 -0.7936 +11321TIP3 H289356 4.543 7.435 14.595 -0.1344 -0.6762 0.3260 +11322TIP3 OH289357 11.507 7.294 8.158 -0.3433 0.0042 0.4660 +11322TIP3 H189358 11.499 7.225 8.224 0.9181 0.4235 1.0857 +11322TIP3 H289359 11.468 7.371 8.198 0.2805 0.2172 0.6822 +11323TIP3 OH289360 2.724 8.335 11.727 0.5139 0.3990 -0.3491 +11323TIP3 H189361 2.701 8.242 11.736 -1.6347 0.8725 -0.6053 +11323TIP3 H289362 2.799 8.346 11.787 0.2149 -1.2772 0.4024 +11324TIP3 OH289363 6.709 6.491 12.460 -0.2652 0.1205 -0.8215 +11324TIP3 H189364 6.714 6.431 12.385 2.5115 0.1011 -0.7138 +11324TIP3 H289365 6.800 6.516 12.477 -0.8829 0.7371 2.0779 +11325TIP3 OH289366 0.516 5.149 15.550 -0.3318 0.2858 -0.2462 +11325TIP3 H189367 0.443 5.112 15.501 -0.5752 0.0021 0.3224 +11325TIP3 H289368 0.540 5.080 15.612 -1.5682 1.4807 1.6623 +11326TIP3 OH289369 5.176 2.368 11.858 0.3032 -0.1120 -0.4958 +11326TIP3 H189370 5.233 2.426 11.807 -1.7257 2.4399 -0.0933 +11326TIP3 H289371 5.209 2.373 11.947 0.7242 -0.3541 -0.6391 +11327TIP3 OH289372 10.270 1.424 11.605 0.3044 0.3997 0.1471 +11327TIP3 H189373 10.269 1.336 11.567 -0.6537 1.2739 -2.0155 +11327TIP3 H289374 10.262 1.483 11.530 -0.7975 2.2860 1.6492 +11328TIP3 OH289375 11.329 6.394 15.350 -0.2746 -0.4510 0.4093 +11328TIP3 H189376 11.348 6.401 15.443 -1.4751 0.3013 0.6099 +11328TIP3 H289377 11.299 6.304 15.338 0.9006 -0.8839 0.5329 +11329TIP3 OH289378 5.117 10.724 14.495 -0.1418 0.0799 1.4030 +11329TIP3 H189379 5.126 10.631 14.516 -0.8503 -0.6111 -1.0804 +11329TIP3 H289380 5.108 10.767 14.580 1.2202 -1.9707 2.6677 +11330TIP3 OH289381 0.884 8.921 10.942 0.0334 -0.1717 -0.2163 +11330TIP3 H189382 0.895 8.856 10.873 -0.8323 -0.1310 -0.4048 +11330TIP3 H289383 0.808 8.890 10.992 -0.0368 0.3910 0.0324 +11331TIP3 OH289384 2.843 0.342 11.640 0.0051 0.1490 0.0883 +11331TIP3 H189385 2.811 0.365 11.553 1.2012 -1.4825 -0.8557 +11331TIP3 H289386 2.937 0.357 11.636 -0.0913 1.5374 1.6568 +11332TIP3 OH289387 1.803 5.946 9.283 -0.0822 0.0359 0.0024 +11332TIP3 H189388 1.855 5.880 9.329 -0.6105 -0.3466 0.0624 +11332TIP3 H289389 1.803 5.917 9.192 -0.0705 0.1169 -0.0234 +11333TIP3 OH289390 10.381 3.398 11.764 -0.1531 0.2338 -0.1472 +11333TIP3 H189391 10.318 3.328 11.750 -0.0356 0.2853 -0.9566 +11333TIP3 H289392 10.388 3.405 11.859 0.4525 -1.4036 -0.0506 +11334TIP3 OH289393 6.865 9.254 9.374 -0.5822 0.4025 -0.6521 +11334TIP3 H189394 6.799 9.314 9.340 -1.5715 0.7154 1.5870 +11334TIP3 H289395 6.842 9.169 9.336 -0.7610 0.9554 -1.8154 +11335TIP3 OH289396 4.362 11.240 13.714 0.2380 -0.1094 0.2415 +11335TIP3 H189397 4.443 11.259 13.761 0.3325 0.7583 -0.2529 +11335TIP3 H289398 4.391 11.190 13.637 0.3245 0.3404 -0.0192 +11336TIP3 OH289399 4.816 10.919 10.324 -0.2046 0.2380 -0.1924 +11336TIP3 H189400 4.780 10.926 10.236 2.2503 -0.9287 -1.3727 +11336TIP3 H289401 4.853 11.005 10.342 -2.0668 0.9782 0.4384 +11337TIP3 OH289402 2.785 10.829 13.525 0.0943 -0.3390 -0.0037 +11337TIP3 H189403 2.767 10.859 13.614 -2.1966 0.6866 -0.7282 +11337TIP3 H289404 2.782 10.909 13.472 -0.4851 -1.1341 -1.2211 +11338TIP3 OH289405 0.366 1.662 12.761 0.1403 -0.2759 0.6202 +11338TIP3 H189406 0.394 1.673 12.852 1.5958 -3.0796 0.6241 +11338TIP3 H289407 0.272 1.645 12.767 0.3144 -1.0023 1.7075 +11339TIP3 OH289408 7.355 9.569 16.389 0.2535 0.4171 0.2035 +11339TIP3 H189409 7.412 9.525 16.452 -0.9242 -0.7388 0.5175 +11339TIP3 H289410 7.378 9.529 16.305 0.3764 0.4463 0.2224 +11340TIP3 OH289411 9.582 6.652 14.363 0.0402 -0.1898 0.4050 +11340TIP3 H189412 9.651 6.717 14.375 -1.1332 0.9077 1.3939 +11340TIP3 H289413 9.616 6.594 14.294 1.6286 0.7356 0.3637 +11341TIP3 OH289414 4.708 1.462 9.231 0.5563 0.0386 0.5944 +11341TIP3 H189415 4.688 1.382 9.183 0.3440 -0.5395 1.6401 +11341TIP3 H289416 4.787 1.495 9.189 0.9567 -1.0037 0.5031 +11342TIP3 OH289417 6.874 7.911 14.010 0.4725 -0.2338 0.0899 +11342TIP3 H189418 6.856 7.896 13.918 0.4426 -2.2195 0.3898 +11342TIP3 H289419 6.962 7.876 14.024 -0.1795 -1.5463 1.1500 +11343TIP3 OH289420 9.385 4.043 15.479 -0.0301 0.8291 0.2384 +11343TIP3 H189421 9.337 4.057 15.397 -1.6614 0.8885 1.1807 +11343TIP3 H289422 9.401 4.131 15.513 -0.5044 0.7630 0.6337 +11344TIP3 OH289423 0.417 6.397 14.044 -0.1446 0.8800 0.1161 +11344TIP3 H189424 0.492 6.368 13.993 0.5363 -0.3963 1.7435 +11344TIP3 H289425 0.355 6.324 14.039 -0.0863 0.7553 1.0432 +11345TIP3 OH289426 8.349 7.793 16.116 -0.0850 0.8452 -0.0576 +11345TIP3 H189427 8.414 7.725 16.101 -0.9117 0.1891 -0.7642 +11345TIP3 H289428 8.312 7.772 16.202 -0.6020 0.1561 -0.4352 +11346TIP3 OH289429 3.202 7.058 10.570 -0.0724 0.3012 0.2917 +11346TIP3 H189430 3.218 7.034 10.478 0.3490 0.9672 0.1852 +11346TIP3 H289431 3.172 7.149 10.566 0.4598 0.5058 0.8575 +11347TIP3 OH289432 1.925 11.528 9.091 0.4106 -0.7305 -0.0193 +11347TIP3 H189433 1.991 11.470 9.052 0.5913 0.3730 -1.4458 +11347TIP3 H289434 1.846 11.474 9.096 0.9239 -1.4961 -0.0848 +11348TIP3 OH289435 6.922 8.689 11.268 0.0228 0.1751 0.2535 +11348TIP3 H189436 6.928 8.594 11.257 -0.1026 0.3904 -2.3541 +11348TIP3 H289437 6.860 8.701 11.340 0.3614 -1.6973 0.9125 +11349TIP3 OH289438 9.639 9.678 9.713 0.0520 1.0396 0.7783 +11349TIP3 H189439 9.577 9.672 9.640 0.6496 1.6725 0.1994 +11349TIP3 H289440 9.676 9.590 9.721 0.5733 1.1640 -0.2204 +11350TIP3 OH289441 6.897 7.140 10.014 -0.3634 0.0610 0.1620 +11350TIP3 H189442 6.978 7.092 10.030 0.0941 0.6166 -0.4629 +11350TIP3 H289443 6.890 7.201 10.088 0.4645 0.9056 -0.4391 +11351TIP3 OH289444 8.413 11.648 10.160 0.2419 0.0475 0.1722 +11351TIP3 H189445 8.474 11.718 10.181 -0.4408 0.5361 0.5595 +11351TIP3 H289446 8.353 11.645 10.234 -0.8360 0.2765 -0.6633 +11352TIP3 OH289447 7.996 5.838 11.111 0.0738 -0.3663 0.0956 +11352TIP3 H189448 7.982 5.818 11.204 2.1617 -0.5746 0.4055 +11352TIP3 H289449 8.045 5.920 11.111 1.8304 -1.3613 -0.7094 +11353TIP3 OH289450 9.542 2.457 14.690 0.0199 -0.0016 0.0828 +11353TIP3 H189451 9.565 2.364 14.690 0.3100 0.0433 1.8275 +11353TIP3 H289452 9.542 2.481 14.598 2.2425 -1.1813 -0.2947 +11354TIP3 OH289453 4.487 3.147 12.464 -0.2509 -0.1488 -0.2631 +11354TIP3 H189454 4.532 3.089 12.525 -1.3916 -1.5113 -0.6526 +11354TIP3 H289455 4.543 3.147 12.386 0.2653 0.1042 0.0976 +11355TIP3 OH289456 3.706 0.980 9.725 0.0180 -0.0811 -0.1453 +11355TIP3 H189457 3.729 0.931 9.646 -0.8229 1.5839 -1.4899 +11355TIP3 H289458 3.611 0.989 9.721 0.0937 1.2192 0.2947 +11356TIP3 OH289459 5.707 9.854 11.668 0.1450 -0.2939 -0.9167 +11356TIP3 H189460 5.629 9.905 11.644 -0.2149 0.0086 0.7909 +11356TIP3 H289461 5.780 9.915 11.657 -0.1536 0.2310 -0.0915 +11357TIP3 OH289462 1.233 9.203 8.098 -0.3676 0.0159 -0.6427 +11357TIP3 H189463 1.220 9.292 8.065 0.9601 0.5261 0.1388 +11357TIP3 H289464 1.321 9.179 8.069 -0.4102 -0.7479 -0.1670 +11358TIP3 OH289465 4.978 8.933 13.765 0.5284 0.2130 0.3924 +11358TIP3 H189466 4.927 8.852 13.756 0.0868 0.2752 2.1093 +11358TIP3 H289467 4.923 9.001 13.727 1.3305 -0.3910 -2.0271 +11359TIP3 OH289468 3.998 5.678 13.260 -0.3303 -0.8864 0.2363 +11359TIP3 H189469 4.044 5.680 13.176 0.0943 0.4293 0.4903 +11359TIP3 H289470 3.909 5.651 13.237 -0.5020 0.4675 -0.7929 +11360TIP3 OH289471 11.248 5.197 14.090 -0.2754 0.1562 -0.2908 +11360TIP3 H189472 11.187 5.126 14.074 1.0654 -1.1277 0.0922 +11360TIP3 H289473 11.318 5.183 14.027 -0.1320 1.3321 -0.4182 +11361TIP3 OH289474 1.153 1.861 10.932 0.0991 -0.5108 -0.7058 +11361TIP3 H189475 1.098 1.881 11.008 1.6917 0.5833 0.2111 +11361TIP3 H289476 1.197 1.943 10.912 2.3678 -1.6064 -0.5624 +11362TIP3 OH289477 1.572 7.822 8.112 -0.2606 -0.3394 -0.1665 +11362TIP3 H189478 1.660 7.850 8.137 -0.1905 -0.3330 -0.4169 +11362TIP3 H289479 1.529 7.800 8.194 0.2130 -1.0490 -0.0997 +11363TIP3 OH289480 5.385 8.081 13.382 -0.1553 -0.2244 0.4313 +11363TIP3 H189481 5.480 8.089 13.382 -0.1222 -0.4980 -0.3107 +11363TIP3 H289482 5.358 8.105 13.471 0.4079 2.0533 0.0603 +11364TIP3 OH289483 4.639 10.826 12.619 -0.2477 0.1574 0.3557 +11364TIP3 H189484 4.581 10.786 12.683 0.0363 0.2558 0.6808 +11364TIP3 H289485 4.608 10.794 12.535 0.0582 -0.8565 0.6136 +11365TIP3 OH289486 3.330 10.410 10.568 0.0848 0.0811 0.3938 +11365TIP3 H189487 3.288 10.489 10.602 0.1937 0.0534 0.5896 +11365TIP3 H289488 3.283 10.393 10.486 -2.1276 -1.4751 1.8648 +11366TIP3 OH289489 10.197 3.167 13.649 0.2763 0.5442 0.1020 +11366TIP3 H189490 10.136 3.239 13.657 -1.2527 -0.5977 -0.6198 +11366TIP3 H289491 10.209 3.135 13.738 -1.1574 0.0501 0.1489 +11367TIP3 OH289492 5.666 6.521 12.860 0.6083 0.5657 -0.3739 +11367TIP3 H189493 5.685 6.427 12.859 -0.9231 0.2311 -2.1023 +11367TIP3 H289494 5.747 6.562 12.830 0.1017 -0.5347 -3.6898 +11368TIP3 OH289495 4.217 11.249 13.405 -0.5480 0.1905 -0.5167 +11368TIP3 H189496 4.272 11.187 13.452 0.4063 0.5259 -1.1482 +11368TIP3 H289497 4.229 11.226 13.313 0.5082 1.7974 -0.8283 +11369TIP3 OH289498 5.202 1.666 15.618 -0.0784 -0.4612 0.1719 +11369TIP3 H189499 5.237 1.627 15.697 -0.1692 -1.0572 -0.0759 +11369TIP3 H289500 5.176 1.592 15.564 -0.8498 -0.0479 -0.0401 +11370TIP3 OH289501 10.460 0.468 15.605 0.0733 0.1102 0.9660 +11370TIP3 H189502 10.423 0.397 15.657 1.4238 -0.4019 1.2596 +11370TIP3 H289503 10.436 0.446 15.515 -0.4102 -0.1526 1.1538 +11371TIP3 OH289504 10.965 9.400 9.839 0.0482 -0.3444 0.2914 +11371TIP3 H189505 10.926 9.480 9.874 0.6020 -0.2842 0.7768 +11371TIP3 H289506 10.999 9.426 9.753 0.1966 -0.0643 0.4329 +11372TIP3 OH289507 1.801 4.587 8.739 -0.0621 -0.3657 -0.0780 +11372TIP3 H189508 1.806 4.495 8.764 -0.4400 -0.6106 -0.8542 +11372TIP3 H289509 1.774 4.632 8.819 1.0623 -0.7850 0.5667 +11373TIP3 OH289510 3.982 4.924 12.745 -0.0219 -0.2094 -0.0354 +11373TIP3 H189511 4.032 4.896 12.822 0.5358 -1.9600 -0.9835 +11373TIP3 H289512 3.901 4.961 12.782 0.7615 0.1398 1.4207 +11374TIP3 OH289513 4.666 2.229 12.776 -0.0463 0.5540 0.1817 +11374TIP3 H189514 4.660 2.322 12.754 -0.9214 0.4189 -0.1757 +11374TIP3 H289515 4.578 2.195 12.761 0.6331 -0.6793 -1.2792 +11375TIP3 OH289516 2.507 9.462 12.832 -0.3839 -0.0413 -0.5209 +11375TIP3 H189517 2.553 9.387 12.794 -0.4388 0.6574 -2.0507 +11375TIP3 H289518 2.564 9.537 12.814 0.9976 0.0356 3.3500 +11376TIP3 OH289519 5.291 2.554 14.988 -0.1587 0.0208 0.0227 +11376TIP3 H189520 5.198 2.560 14.967 -0.3455 0.5688 0.9876 +11376TIP3 H289521 5.294 2.518 15.076 0.5138 0.6621 0.2737 +11377TIP3 OH289522 5.038 8.431 8.491 -0.2379 -0.4883 0.3067 +11377TIP3 H189523 4.999 8.515 8.512 1.0646 0.1670 0.1988 +11377TIP3 H289524 5.118 8.427 8.543 -0.0164 -1.4389 -0.0771 +11378TIP3 OH289525 4.093 2.973 13.533 0.0473 0.0531 -0.5420 +11378TIP3 H189526 3.997 2.974 13.535 0.0471 1.1007 -0.5486 +11378TIP3 H289527 4.117 2.885 13.562 -0.8635 0.7065 2.5414 +11379TIP3 OH289528 7.959 5.062 9.646 0.1405 0.3286 0.1573 +11379TIP3 H189529 7.993 5.122 9.712 0.5216 0.0737 0.2029 +11379TIP3 H289530 7.973 5.106 9.562 1.4311 -0.1340 0.1005 +11380TIP3 OH289531 2.060 9.043 15.062 0.0429 -0.7030 -0.3518 +11380TIP3 H189532 1.991 9.031 14.997 -0.7149 -0.1507 0.3331 +11380TIP3 H289533 2.052 9.134 15.089 0.2299 -0.9639 0.6253 +11381TIP3 OH289534 8.133 5.504 14.073 -0.3267 0.0050 0.2822 +11381TIP3 H189535 8.175 5.576 14.120 -0.6500 0.3291 0.0777 +11381TIP3 H289536 8.087 5.454 14.141 -1.1345 0.7092 0.2701 +11382TIP3 OH289537 5.133 0.906 10.837 -0.1035 -1.2312 1.1006 +11382TIP3 H189538 5.200 0.863 10.890 -1.6225 -1.1534 3.2234 +11382TIP3 H289539 5.169 0.993 10.820 0.7057 -1.4908 1.4393 +11383TIP3 OH289540 7.128 4.810 11.016 0.0169 -0.1745 1.0380 +11383TIP3 H189541 7.069 4.753 10.965 1.5963 -1.1138 0.1807 +11383TIP3 H289542 7.155 4.755 11.090 0.2282 0.0684 1.1388 +11384TIP3 OH289543 4.100 6.088 11.249 -0.5624 -0.4403 1.0726 +11384TIP3 H189544 4.060 6.159 11.199 -0.1967 0.1134 1.5468 +11384TIP3 H289545 4.033 6.020 11.253 -0.6754 -0.4030 0.0360 +11385TIP3 OH289546 4.374 4.066 12.920 0.3323 -0.7376 -0.1119 +11385TIP3 H189547 4.432 4.082 12.846 1.0722 -2.1462 0.1347 +11385TIP3 H289548 4.393 4.138 12.981 1.0438 -0.5887 -0.5035 +11386TIP3 OH289549 4.724 11.096 12.319 -0.0186 -0.5470 -0.7784 +11386TIP3 H189550 4.779 11.017 12.314 -1.3387 -1.5642 -0.0518 +11386TIP3 H289551 4.786 11.167 12.332 1.1112 -1.8026 1.3721 +11387TIP3 OH289552 6.511 6.574 12.146 0.4127 -0.3554 -0.1567 +11387TIP3 H189553 6.540 6.621 12.224 2.0173 -0.5977 -0.5717 +11387TIP3 H289554 6.432 6.619 12.118 0.2681 0.2342 1.1438 +11388TIP3 OH289555 10.135 3.861 14.470 -0.1380 -0.0571 0.7052 +11388TIP3 H189556 10.128 3.928 14.539 -1.5323 0.2535 0.3032 +11388TIP3 H289557 10.053 3.812 14.477 0.3931 -1.0252 0.2649 +11389TIP3 OH289558 11.451 7.733 15.091 0.2421 -0.1405 0.0228 +11389TIP3 H189559 11.444 7.642 15.121 -0.6579 -0.3567 -0.7962 +11389TIP3 H289560 11.545 7.749 15.087 0.4035 -0.8278 0.7838 +11390TIP3 OH289561 2.836 1.526 12.918 -0.0790 -0.2135 0.2740 +11390TIP3 H189562 2.828 1.619 12.938 0.6513 -0.0588 -0.1295 +11390TIP3 H289563 2.745 1.494 12.916 -0.3470 0.5439 0.1579 +11391TIP3 OH289564 1.607 4.185 9.530 0.0346 -0.0615 -0.3517 +11391TIP3 H189565 1.539 4.134 9.573 0.5875 0.2022 0.8795 +11391TIP3 H289566 1.620 4.261 9.586 2.3765 -0.8419 0.3122 +11392TIP3 OH289567 1.509 6.397 14.305 0.5695 0.3432 0.0566 +11392TIP3 H189568 1.558 6.396 14.388 0.8068 -1.1555 -0.0636 +11392TIP3 H289569 1.456 6.476 14.310 -0.2593 -0.2553 2.1591 +11393TIP3 OH289570 2.590 7.274 9.227 -0.7257 0.0114 0.9768 +11393TIP3 H189571 2.646 7.212 9.180 -1.1408 -0.7059 1.4118 +11393TIP3 H289572 2.552 7.329 9.157 -0.9546 -0.7259 0.5093 +11394TIP3 OH289573 11.328 3.551 10.879 0.3320 0.0883 0.0532 +11394TIP3 H189574 11.279 3.622 10.839 0.5506 -0.0093 -0.3896 +11394TIP3 H289575 11.331 3.482 10.812 1.9942 0.4940 -0.3491 +11395TIP3 OH289576 10.402 8.458 11.364 -0.1282 -1.1423 0.0966 +11395TIP3 H189577 10.368 8.495 11.282 -0.7440 -1.9905 -0.0427 +11395TIP3 H289578 10.486 8.502 11.377 -1.0040 0.5850 0.1509 +11396TIP3 OH289579 3.090 10.060 16.075 0.2986 0.0733 0.5976 +11396TIP3 H189580 3.112 9.970 16.098 -1.1152 -0.0855 1.4576 +11396TIP3 H289581 2.996 10.067 16.093 0.1916 1.4510 -0.3497 +11397TIP3 OH289582 3.510 5.487 10.022 0.0696 -0.2082 0.0306 +11397TIP3 H189583 3.415 5.481 10.029 -0.1386 1.3836 -0.8246 +11397TIP3 H289584 3.529 5.470 9.930 0.6270 -0.6404 0.2208 +11398TIP3 OH289585 2.964 8.803 11.913 -0.3025 -0.0103 0.1222 +11398TIP3 H189586 2.907 8.726 11.918 0.9320 -1.0330 -0.7175 +11398TIP3 H289587 2.958 8.832 11.822 -1.8187 1.7956 0.7326 +11399TIP3 OH289588 1.624 4.802 10.622 0.0024 0.3847 0.3041 +11399TIP3 H189589 1.538 4.831 10.650 -0.4290 -0.8980 0.3578 +11399TIP3 H289590 1.607 4.728 10.564 0.9984 1.2552 -1.1647 +11400TIP3 OH289591 2.942 0.153 10.242 0.2901 -0.7571 0.2450 +11400TIP3 H189592 2.854 0.143 10.280 0.1103 -0.7199 -0.1533 +11400TIP3 H289593 2.937 0.234 10.192 1.1032 0.2346 1.6971 +11401TIP3 OH289594 8.316 6.931 12.322 -0.8196 -0.1869 0.3787 +11401TIP3 H189595 8.345 7.006 12.373 0.3223 -1.3858 1.5916 +11401TIP3 H289596 8.270 6.968 12.247 -0.7372 1.6863 1.2080 +11402TIP3 OH289597 5.363 11.406 14.126 0.4073 0.5273 -0.3824 +11402TIP3 H189598 5.381 11.336 14.189 -0.5149 0.6298 0.0040 +11402TIP3 H289599 5.381 11.366 14.040 1.8332 0.4362 -0.0699 +11403TIP3 OH289600 1.467 2.817 11.058 -0.3016 -0.9513 -0.8501 +11403TIP3 H189601 1.398 2.874 11.089 0.1489 -1.3314 0.9510 +11403TIP3 H289602 1.465 2.826 10.963 -3.0606 -1.2598 -0.8990 +11404TIP3 OH289603 0.075 9.661 15.602 0.6885 -0.6110 -0.4840 +11404TIP3 H189604 0.024 9.622 15.673 0.9738 -1.9164 -0.9773 +11404TIP3 H289605 0.119 9.735 15.643 0.6996 -1.2299 0.6633 +11405TIP3 OH289606 2.326 6.341 8.966 -0.3619 -0.1215 0.1653 +11405TIP3 H189607 2.279 6.352 8.884 -1.1506 1.3946 0.7902 +11405TIP3 H289608 2.265 6.372 9.033 0.8039 0.0432 1.1836 +11406TIP3 OH289609 1.197 2.562 10.017 0.4562 -0.0118 -0.2691 +11406TIP3 H189610 1.273 2.515 10.052 -0.4977 -1.8275 -0.5121 +11406TIP3 H289611 1.160 2.502 9.952 -0.7149 1.1806 -0.7442 +11407TIP3 OH289612 5.769 0.039 11.090 0.0915 0.1387 0.0506 +11407TIP3 H189613 5.697 0.077 11.039 0.6839 -0.3756 -1.2127 +11407TIP3 H289614 5.768 0.088 11.172 -0.7428 1.1732 -0.5456 +11408TIP3 OH289615 2.926 7.695 10.698 0.4817 -0.1954 -0.1140 +11408TIP3 H189616 2.989 7.673 10.630 0.7041 -0.1576 0.0775 +11408TIP3 H289617 2.865 7.756 10.656 0.9319 0.2478 -0.1295 +11409TIP3 OH289618 9.454 4.833 14.816 0.2297 -0.4571 0.0338 +11409TIP3 H189619 9.497 4.816 14.732 1.3372 1.6657 0.0851 +11409TIP3 H289620 9.400 4.911 14.800 0.2858 -0.1557 1.2233 +11410TIP3 OH289621 3.608 9.875 13.424 0.3353 -0.0897 -0.5960 +11410TIP3 H189622 3.557 9.945 13.465 1.4398 0.7528 -0.6288 +11410TIP3 H289623 3.542 9.815 13.389 -0.6311 0.2002 0.6561 +11411TIP3 OH289624 1.170 6.875 11.838 -0.6836 -0.1765 0.3243 +11411TIP3 H189625 1.238 6.808 11.834 1.2466 1.7051 -1.1391 +11411TIP3 H289626 1.132 6.877 11.750 -0.3264 0.9662 0.1777 +11412TIP3 OH289627 5.850 5.372 11.635 0.2023 -0.0540 0.0689 +11412TIP3 H189628 5.839 5.467 11.634 -0.2234 -0.0992 0.2959 +11412TIP3 H289629 5.777 5.339 11.687 -0.0619 -0.5531 -0.5891 +11413TIP3 OH289630 0.252 1.440 11.352 -0.7007 -0.0619 -0.0059 +11413TIP3 H189631 0.334 1.400 11.323 0.5371 2.4115 -0.1316 +11413TIP3 H289632 0.235 1.401 11.438 -0.3024 -1.7991 -0.6832 +11414TIP3 OH289633 2.916 6.537 9.148 0.0106 -0.0401 0.5503 +11414TIP3 H189634 2.900 6.451 9.110 -0.4607 -0.0227 0.7002 +11414TIP3 H289635 2.849 6.593 9.110 0.9859 0.5181 -0.3769 +11415TIP3 OH289636 8.336 1.785 15.724 -0.2652 -0.4316 -0.3520 +11415TIP3 H189637 8.415 1.810 15.677 -0.6873 1.9427 0.0665 +11415TIP3 H289638 8.332 1.690 15.716 1.7684 -0.4593 -1.7133 +11416TIP3 OH289639 1.661 3.912 9.159 0.9269 -0.0145 0.4592 +11416TIP3 H189640 1.698 3.912 9.247 -1.1081 0.6501 1.3897 +11416TIP3 H289641 1.692 3.993 9.119 0.2179 0.7192 1.3602 +11417TIP3 OH289642 4.000 1.408 11.198 0.4938 0.0125 0.0910 +11417TIP3 H189643 4.019 1.384 11.289 0.1377 2.2358 0.8258 +11417TIP3 H289644 4.004 1.504 11.198 -0.8205 0.1211 -1.9648 +11418TIP3 OH289645 1.152 8.381 16.055 -0.4046 -0.0745 0.3062 +11418TIP3 H189646 1.127 8.415 16.141 2.0996 -0.2470 1.1930 +11418TIP3 H289647 1.185 8.458 16.008 -0.1114 -0.2841 0.1681 +11419TIP3 OH289648 2.478 9.969 13.290 -0.1939 -0.1870 0.2865 +11419TIP3 H189649 2.422 9.954 13.365 -0.0640 0.3182 0.4848 +11419TIP3 H289650 2.421 9.955 13.214 -1.3461 2.8702 0.4444 +11420TIP3 OH289651 3.987 11.552 10.641 0.1639 0.0582 0.6624 +11420TIP3 H189652 4.001 11.640 10.676 0.8856 -0.0737 0.7146 +11420TIP3 H289653 4.000 11.494 10.716 0.3499 -0.1351 0.4823 +11421TIP3 OH289654 3.059 3.164 8.467 -0.0688 0.2515 0.0446 +11421TIP3 H189655 3.064 3.195 8.557 0.4131 0.7593 -0.1476 +11421TIP3 H289656 3.028 3.240 8.417 0.4819 0.2404 -0.3327 +11422TIP3 OH289657 8.236 8.197 14.004 -0.0340 0.5417 -0.2036 +11422TIP3 H189658 8.182 8.185 13.926 -0.7404 -0.1764 0.3755 +11422TIP3 H289659 8.308 8.135 13.994 1.6132 2.5810 -1.7258 +11423TIP3 OH289660 11.548 2.075 12.026 0.3023 0.1889 -0.2242 +11423TIP3 H189661 11.462 2.110 12.001 1.1709 1.9247 -0.9733 +11423TIP3 H289662 11.606 2.101 11.954 1.1444 -2.5296 -0.6495 +11424TIP3 OH289663 9.136 7.645 13.532 -0.4721 -0.6917 -0.2271 +11424TIP3 H189664 9.042 7.651 13.548 -0.7939 -1.8114 -1.5116 +11424TIP3 H289665 9.175 7.632 13.618 -1.4735 -0.0770 0.3358 +11425TIP3 OH289666 0.811 6.119 14.158 0.6761 -0.5940 -0.3062 +11425TIP3 H189667 0.811 6.038 14.107 0.3360 -0.7525 -0.0648 +11425TIP3 H289668 0.862 6.181 14.106 -1.0171 -0.2564 -1.6497 +11426TIP3 OH289669 3.769 1.943 12.542 0.0381 0.1277 0.7537 +11426TIP3 H189670 3.843 1.924 12.485 -0.5411 0.2277 -0.0476 +11426TIP3 H289671 3.780 2.036 12.565 -0.6406 0.5579 -0.5865 +11427TIP3 OH289672 8.553 0.102 13.201 -0.4302 1.1129 -0.8949 +11427TIP3 H189673 8.539 0.167 13.133 -0.5799 1.4632 -0.5361 +11427TIP3 H289674 8.560 0.153 13.282 0.1160 0.7353 -0.6952 +11428TIP3 OH289675 6.096 7.075 13.580 0.1566 -0.1402 -0.0127 +11428TIP3 H189676 6.066 7.050 13.492 0.0113 0.3097 -0.0991 +11428TIP3 H289677 6.059 7.163 13.592 0.1837 -0.2007 0.4982 +11429TIP3 OH289678 2.735 0.945 8.710 0.8711 -0.3642 0.0859 +11429TIP3 H189679 2.730 0.852 8.733 1.5459 -0.3801 0.1829 +11429TIP3 H289680 2.644 0.970 8.693 0.2608 -0.3291 2.8473 +11430TIP3 OH289681 3.473 5.991 13.890 -0.3793 0.0721 0.5296 +11430TIP3 H189682 3.549 5.967 13.837 -1.9927 -2.6402 -0.7776 +11430TIP3 H289683 3.460 6.085 13.873 1.8673 0.2989 -0.2119 +11431TIP3 OH289684 7.392 8.768 16.348 -0.4517 0.4213 0.0145 +11431TIP3 H189685 7.353 8.855 16.342 -0.1222 0.6235 0.7021 +11431TIP3 H289686 7.317 8.709 16.360 -0.7589 0.4860 -1.4006 +11432TIP3 OH289687 6.603 2.228 10.805 0.5010 -0.2896 0.3704 +11432TIP3 H189688 6.652 2.221 10.723 3.1870 -0.4601 1.8681 +11432TIP3 H289689 6.670 2.230 10.872 -1.6294 -0.9558 2.6586 +11433TIP3 OH289690 4.993 7.633 10.413 0.2821 -0.6712 0.5821 +11433TIP3 H189691 4.911 7.683 10.416 -0.3710 -1.6837 0.1826 +11433TIP3 H289692 5.037 7.665 10.334 -1.3825 -2.5370 -1.2235 +11434TIP3 OH289693 8.596 11.277 11.735 0.2644 0.2603 0.0473 +11434TIP3 H189694 8.627 11.208 11.677 1.3562 -0.2395 1.1828 +11434TIP3 H289695 8.675 11.323 11.763 -0.3857 1.5584 -0.1573 +11435TIP3 OH289696 7.041 0.430 12.874 0.0550 -0.4555 0.4320 +11435TIP3 H189697 7.041 0.482 12.793 -0.9590 0.7097 1.1448 +11435TIP3 H289698 7.120 0.376 12.868 0.4270 0.1973 -0.9563 +11436TIP3 OH289699 2.429 11.195 14.456 0.9637 0.6955 0.2905 +11436TIP3 H189700 2.499 11.190 14.521 1.3507 0.9154 -0.1037 +11436TIP3 H289701 2.373 11.120 14.476 1.1049 0.7303 0.8428 +11437TIP3 OH289702 7.666 10.477 11.333 -0.0882 0.3255 0.3244 +11437TIP3 H189703 7.683 10.401 11.388 0.2413 0.2676 0.1449 +11437TIP3 H289704 7.657 10.441 11.245 -0.2639 0.4595 0.2860 +11438TIP3 OH289705 11.349 10.537 9.447 -0.0843 0.8862 0.7787 +11438TIP3 H189706 11.304 10.596 9.385 1.6655 2.2299 0.6974 +11438TIP3 H289707 11.378 10.463 9.393 0.4692 1.5176 0.1774 +11439TIP3 OH289708 10.603 1.403 7.596 0.5664 -0.2329 -0.1794 +11439TIP3 H189709 10.511 1.400 7.567 0.9941 1.4260 -1.8986 +11439TIP3 H289710 10.608 1.483 7.648 1.1955 0.1621 -0.8260 +11440TIP3 OH289711 10.634 9.520 9.168 -0.2807 -0.0670 0.4089 +11440TIP3 H189712 10.541 9.518 9.193 -0.2318 0.2238 0.6197 +11440TIP3 H289713 10.652 9.612 9.150 0.0332 -0.0860 0.6187 +11441TIP3 OH289714 6.586 4.437 11.110 -0.1869 -0.3342 -0.1081 +11441TIP3 H189715 6.504 4.393 11.131 -0.1542 0.2252 1.2726 +11441TIP3 H289716 6.579 4.522 11.153 0.5627 0.2590 -1.1126 +11442TIP3 OH289717 3.177 11.295 10.616 0.0090 0.2042 -0.2703 +11442TIP3 H189718 3.241 11.366 10.620 0.2562 -0.0386 0.1952 +11442TIP3 H289719 3.220 11.221 10.660 -0.7261 0.1528 0.4043 +11443TIP3 OH289720 2.876 11.587 12.007 -0.6051 0.2862 0.0812 +11443TIP3 H189721 2.926 11.528 12.062 1.8325 1.3349 -0.8911 +11443TIP3 H289722 2.804 11.617 12.063 -0.1354 -1.2149 1.5410 +11444TIP3 OH289723 9.236 9.836 14.203 -0.2684 0.5765 0.7056 +11444TIP3 H189724 9.144 9.850 14.178 -0.5818 -0.3408 1.3214 +11444TIP3 H289725 9.237 9.851 14.297 0.3533 1.2373 0.5953 +11445TIP3 OH289726 6.240 6.565 8.197 -0.1010 0.0494 0.1081 +11445TIP3 H189727 6.178 6.534 8.131 1.1253 -0.4803 -0.8563 +11445TIP3 H289728 6.191 6.567 8.278 -2.0993 2.0685 -1.0388 +11446TIP3 OH289729 1.308 7.738 14.801 0.6430 -0.3029 0.5794 +11446TIP3 H189730 1.368 7.812 14.809 1.0636 -0.5276 -0.3121 +11446TIP3 H289731 1.294 7.728 14.707 -1.2140 0.0577 0.7742 +11447TIP3 OH289732 1.161 2.314 11.289 -0.1581 0.4198 -0.2582 +11447TIP3 H189733 1.192 2.281 11.204 -0.2521 -0.3838 0.0064 +11447TIP3 H289734 1.118 2.239 11.329 1.4199 0.2425 1.2531 +11448TIP3 OH289735 3.328 10.815 10.202 0.0003 -0.0259 -0.0677 +11448TIP3 H189736 3.379 10.767 10.137 1.8061 0.3497 1.0219 +11448TIP3 H289737 3.381 10.892 10.223 0.2813 -0.9494 3.0409 +11449TIP3 OH289738 7.671 10.504 7.824 0.0456 0.2133 -0.5190 +11449TIP3 H189739 7.706 10.418 7.843 -0.8286 -0.3864 -1.4978 +11449TIP3 H289740 7.744 10.553 7.788 0.5828 -0.0562 0.1796 +11450TIP3 OH289741 9.103 6.163 9.651 -0.0277 0.0218 0.4328 +11450TIP3 H189742 9.014 6.181 9.681 -0.4469 0.7768 -1.1307 +11450TIP3 H289743 9.147 6.248 9.657 0.2053 -0.0675 0.0446 +11451TIP3 OH289744 8.346 9.599 9.266 0.1643 0.2633 0.6139 +11451TIP3 H189745 8.339 9.510 9.300 1.3243 0.7664 2.2704 +11451TIP3 H289746 8.323 9.656 9.340 -0.2925 1.3488 -0.3324 +11452TIP3 OH289747 5.574 7.825 9.738 0.1687 -0.3665 -0.4488 +11452TIP3 H189748 5.590 7.807 9.645 -0.4755 -1.7581 -0.3104 +11452TIP3 H289749 5.551 7.918 9.740 -1.9880 -0.7880 -2.0039 +11453TIP3 OH289750 5.446 3.149 12.189 -0.2455 -0.2344 -0.0410 +11453TIP3 H189751 5.445 3.195 12.273 -1.2930 1.4163 -0.9015 +11453TIP3 H289752 5.392 3.072 12.204 -2.8828 1.4991 0.1211 +11454TIP3 OH289753 11.323 3.411 12.917 0.3577 0.3202 0.1735 +11454TIP3 H189754 11.339 3.505 12.914 1.7292 0.2166 2.3221 +11454TIP3 H289755 11.278 3.396 13.000 0.1681 -0.9270 -0.1222 +11455TIP3 OH289756 8.669 1.441 8.888 -0.2672 -0.1620 0.4166 +11455TIP3 H189757 8.583 1.431 8.927 -0.2315 -0.3207 0.4532 +11455TIP3 H289758 8.653 1.440 8.793 -0.1678 -1.4555 0.4004 +11456TIP3 OH289759 5.815 10.800 13.939 0.3554 -0.5223 0.5827 +11456TIP3 H189760 5.847 10.889 13.926 -0.3506 -0.1377 1.3975 +11456TIP3 H289761 5.748 10.789 13.872 1.1202 -0.7947 -0.1493 +11457TIP3 OH289762 9.467 11.212 9.849 0.0384 0.2406 -0.4094 +11457TIP3 H189763 9.399 11.266 9.890 -0.2874 1.1323 -2.0255 +11457TIP3 H289764 9.418 11.149 9.796 0.4072 1.5212 -2.3760 +11458TIP3 OH289765 6.709 9.201 9.888 0.3857 -0.4768 0.1729 +11458TIP3 H189766 6.677 9.123 9.843 1.5816 -1.2094 0.5406 +11458TIP3 H289767 6.738 9.259 9.817 -0.3420 -0.4289 -0.0929 +11459TIP3 OH289768 4.575 3.046 11.673 0.1005 0.0020 0.4127 +11459TIP3 H189769 4.504 2.997 11.713 -0.1260 1.0709 1.3749 +11459TIP3 H289770 4.620 3.089 11.746 2.4002 -1.4172 -0.0400 +11460TIP3 OH289771 5.888 0.657 9.897 -0.0310 -0.0248 0.4908 +11460TIP3 H189772 5.830 0.595 9.941 1.0419 -1.3742 0.0679 +11460TIP3 H289773 5.970 0.608 9.884 0.9888 1.6181 0.5046 +11461TIP3 OH289774 10.186 0.934 8.683 0.9299 -0.4912 0.6479 +11461TIP3 H189775 10.117 0.870 8.698 1.1063 -0.8300 0.0768 +11461TIP3 H289776 10.155 1.014 8.724 -0.0953 -0.4585 -0.1501 +11462TIP3 OH289777 2.314 11.361 9.473 0.4194 -0.4839 -0.2839 +11462TIP3 H189778 2.262 11.387 9.396 -0.1877 -1.4094 -0.2037 +11462TIP3 H289779 2.271 11.282 9.505 -0.1276 0.6114 1.8162 +11463TIP3 OH289780 6.514 4.985 15.779 -0.3234 0.3455 -0.0741 +11463TIP3 H189781 6.589 4.926 15.781 0.3951 1.2032 -0.8973 +11463TIP3 H289782 6.477 4.976 15.692 -1.1383 0.0002 0.2927 +11464TIP3 OH289783 7.277 2.087 9.259 -0.1231 0.4517 0.5185 +11464TIP3 H189784 7.260 2.178 9.237 1.8068 0.9015 0.7195 +11464TIP3 H289785 7.373 2.080 9.261 -0.2308 -1.4538 1.0155 +11465TIP3 OH289786 1.074 2.668 12.084 -0.0974 -0.1432 0.2090 +11465TIP3 H189787 1.097 2.748 12.036 -0.4038 -0.3942 -0.3633 +11465TIP3 H289788 1.157 2.636 12.119 0.4507 -1.0458 -1.8332 +11466TIP3 OH289789 2.699 10.304 8.788 -0.2079 -0.2838 0.3550 +11466TIP3 H189790 2.726 10.235 8.848 -1.4924 -1.1813 -0.0479 +11466TIP3 H289791 2.603 10.296 8.784 -0.4010 1.5859 0.3666 +11467TIP3 OH289792 3.744 9.125 11.935 -0.0210 0.1027 0.4637 +11467TIP3 H189793 3.830 9.125 11.891 0.2679 1.8228 0.9814 +11467TIP3 H289794 3.681 9.139 11.865 0.2307 0.1978 0.2558 +11468TIP3 OH289795 7.341 5.366 11.825 -0.3840 0.5441 -0.3519 +11468TIP3 H189796 7.362 5.273 11.828 0.1114 0.6605 -0.2291 +11468TIP3 H289797 7.267 5.372 11.764 0.3327 0.2118 -1.2824 +11469TIP3 OH289798 4.899 10.364 11.293 -0.6157 0.1837 0.6077 +11469TIP3 H189799 4.937 10.402 11.214 0.5956 -0.1207 1.0161 +11469TIP3 H289800 4.841 10.295 11.261 -1.2295 0.9808 -0.0553 +11470TIP3 OH289801 3.551 4.465 13.011 0.3443 -0.2942 0.0100 +11470TIP3 H189802 3.639 4.488 13.040 0.9735 -1.4929 -0.8638 +11470TIP3 H289803 3.522 4.540 12.958 0.4569 0.4932 1.0238 +11471TIP3 OH289804 2.526 3.575 14.555 0.1405 -0.0216 -0.1265 +11471TIP3 H189805 2.437 3.594 14.584 0.1613 0.6434 -0.4827 +11471TIP3 H289806 2.560 3.659 14.526 1.3002 -0.0238 1.1012 +11472TIP3 OH289807 6.550 2.294 13.249 -0.2115 0.1536 0.0553 +11472TIP3 H189808 6.544 2.221 13.310 -1.0845 0.8171 0.7875 +11472TIP3 H289809 6.496 2.267 13.174 -0.1510 -0.1353 0.1143 +11473TIP3 OH289810 3.992 9.189 14.963 -0.0742 -0.3122 -0.1156 +11473TIP3 H189811 3.984 9.192 14.868 -0.6498 -2.1727 -0.1583 +11473TIP3 H289812 3.907 9.158 14.994 0.3065 -0.3427 0.9623 +11474TIP3 OH289813 6.444 3.724 12.744 -0.2315 0.4437 0.0208 +11474TIP3 H189814 6.531 3.697 12.713 -0.2911 -1.4004 1.3096 +11474TIP3 H289815 6.383 3.666 12.697 -0.6883 1.0058 -0.0885 +11475TIP3 OH289816 0.401 10.248 13.881 0.2550 0.5468 -0.4559 +11475TIP3 H189817 0.368 10.318 13.824 0.4750 1.8328 0.9267 +11475TIP3 H289818 0.495 10.264 13.887 0.4033 -0.2358 -0.5999 +11476TIP3 OH289819 7.199 1.656 10.612 -0.0788 -0.7239 -0.8999 +11476TIP3 H189820 7.148 1.652 10.693 -0.3779 1.0994 -0.9582 +11476TIP3 H289821 7.290 1.657 10.641 -0.1597 -0.8080 -0.6398 +11477TIP3 OH289822 6.161 5.498 12.555 0.2146 0.1599 -0.2482 +11477TIP3 H189823 6.145 5.587 12.522 2.6828 0.3635 -1.1152 +11477TIP3 H289824 6.130 5.501 12.646 -0.8775 1.5095 -0.6148 +11478TIP3 OH289825 11.266 9.002 11.811 -0.4264 -0.1484 0.1816 +11478TIP3 H189826 11.260 9.094 11.787 -0.5163 -0.0331 0.6384 +11478TIP3 H289827 11.280 9.003 11.906 -1.5821 -0.6340 0.3683 +11479TIP3 OH289828 8.302 6.965 14.210 -0.1944 0.3441 -0.1040 +11479TIP3 H189829 8.247 6.894 14.178 0.8116 -0.2430 -0.5796 +11479TIP3 H289830 8.377 6.921 14.251 -0.6751 1.1005 1.6837 +11480TIP3 OH289831 7.033 2.998 12.552 0.6496 0.0197 -0.5262 +11480TIP3 H189832 7.010 2.963 12.638 -0.1943 0.0118 -0.7384 +11480TIP3 H289833 7.062 2.922 12.501 -0.3576 -0.2538 -0.7218 +11481TIP3 OH289834 6.731 9.057 12.974 0.2705 0.8137 0.0753 +11481TIP3 H189835 6.680 9.007 13.038 1.3382 0.3272 0.5705 +11481TIP3 H289836 6.773 8.990 12.920 2.1330 1.1118 1.0738 +11482TIP3 OH289837 6.297 6.931 15.547 0.4086 -0.5556 -0.0591 +11482TIP3 H189838 6.219 6.982 15.527 0.4787 -0.9406 -1.4729 +11482TIP3 H289839 6.358 6.994 15.586 0.7140 0.6373 -2.2968 +11483TIP3 OH289840 0.868 5.675 15.299 -0.3950 -0.3006 0.6919 +11483TIP3 H189841 0.816 5.628 15.233 0.6729 -0.9126 0.2623 +11483TIP3 H289842 0.814 5.750 15.323 -2.7391 -2.3039 2.2768 +11484TIP3 OH289843 5.863 6.397 9.386 -0.1084 -0.2695 0.4249 +11484TIP3 H189844 5.921 6.323 9.367 -1.0786 -1.0855 0.5736 +11484TIP3 H289845 5.918 6.474 9.372 0.8210 -1.0002 -0.0904 +11485TIP3 OH289846 1.939 11.667 10.909 0.6729 -0.6738 -0.0613 +11485TIP3 H189847 1.856 11.620 10.911 0.1775 0.2015 0.3877 +11485TIP3 H289848 1.930 11.727 10.834 0.3081 0.4407 0.8398 +11486TIP3 OH289849 5.492 0.856 15.024 -0.2794 0.2713 0.1240 +11486TIP3 H189850 5.493 0.764 15.052 -0.4699 -0.1034 -1.0373 +11486TIP3 H289851 5.400 0.877 15.011 -0.1956 0.4179 -0.2524 +11487TIP3 OH289852 10.126 3.993 8.133 -0.4225 0.1560 0.1021 +11487TIP3 H189853 10.164 4.014 8.048 -1.2136 -0.3048 -0.3817 +11487TIP3 H289854 10.106 4.077 8.172 0.4907 0.3887 0.0929 +11488TIP3 OH289855 0.608 3.712 8.844 -0.1288 0.0860 0.2152 +11488TIP3 H189856 0.616 3.678 8.755 -0.1795 0.8841 -0.1024 +11488TIP3 H289857 0.541 3.656 8.885 2.1637 -2.4069 0.8265 +11489TIP3 OH289858 3.372 4.895 9.407 0.1479 -0.5832 -1.1626 +11489TIP3 H189859 3.438 4.829 9.385 0.5110 -0.3441 -0.7918 +11489TIP3 H289860 3.288 4.851 9.392 0.3700 -1.5157 0.1645 +11490TIP3 OH289861 4.906 1.266 9.295 -0.0558 -0.2699 -0.4227 +11490TIP3 H189862 4.831 1.297 9.346 -0.1833 0.5012 -1.0482 +11490TIP3 H289863 4.970 1.238 9.360 -1.3541 -2.1630 0.1104 +11491TIP3 OH289864 9.016 8.165 15.399 -0.4713 -0.1865 -0.7783 +11491TIP3 H189865 9.049 8.195 15.314 1.0738 -0.8898 -0.4561 +11491TIP3 H289866 8.988 8.075 15.383 -1.0372 -0.0212 -0.7394 +11492TIP3 OH289867 2.885 1.518 14.618 -0.1396 0.5663 0.0349 +11492TIP3 H189868 2.871 1.556 14.531 2.0040 3.6131 0.8744 +11492TIP3 H289869 2.919 1.431 14.600 1.0673 1.4014 -2.2609 +11493TIP3 OH289870 3.829 8.008 13.226 0.1826 -0.2236 0.5115 +11493TIP3 H189871 3.760 7.999 13.160 -0.2425 1.3267 0.7063 +11493TIP3 H289872 3.897 7.946 13.198 -1.8153 -2.8482 1.0736 +11494TIP3 OH289873 11.498 11.037 13.175 0.2571 0.5416 -0.3345 +11494TIP3 H189874 11.571 11.022 13.115 -0.0168 1.6909 -0.9858 +11494TIP3 H289875 11.497 10.960 13.232 0.7507 -0.3977 -1.5681 +11495TIP3 OH289876 3.917 2.416 12.916 0.6097 -0.5493 -0.4014 +11495TIP3 H189877 3.954 2.498 12.882 -0.2916 0.3670 0.7501 +11495TIP3 H289878 3.979 2.349 12.887 1.6301 0.5779 -0.9760 +11496TIP3 OH289879 10.991 2.452 8.497 0.0859 0.2684 -0.3831 +11496TIP3 H189880 10.939 2.457 8.417 -0.6121 0.1358 0.0476 +11496TIP3 H289881 10.947 2.384 8.549 -0.5464 1.5896 0.8656 +11497TIP3 OH289882 11.397 10.601 12.762 0.0090 0.2198 0.3969 +11497TIP3 H189883 11.427 10.538 12.827 -0.5617 -1.6777 -1.0963 +11497TIP3 H289884 11.460 10.594 12.690 -0.1077 1.3040 0.1691 +11498TIP3 OH289885 7.571 6.168 9.677 -0.4839 0.0635 0.3050 +11498TIP3 H189886 7.610 6.149 9.763 -1.8345 -0.2194 0.8766 +11498TIP3 H289887 7.527 6.252 9.688 -0.2433 0.2687 -0.2627 +11499TIP3 OH289888 3.078 6.193 14.997 -1.0609 0.0820 0.5685 +11499TIP3 H189889 3.051 6.259 14.933 -1.5509 0.5419 1.2356 +11499TIP3 H289890 3.001 6.138 15.009 -0.9071 -0.1232 0.6167 +11500TIP3 OH289891 4.138 4.994 10.732 -0.2701 -0.1793 0.3601 +11500TIP3 H189892 4.085 4.914 10.722 0.3925 -0.6569 0.6221 +11500TIP3 H289893 4.080 5.055 10.777 -0.5129 -0.7945 0.8987 +11501TIP3 OH289894 7.841 9.633 14.260 0.0328 -0.0806 0.1101 +11501TIP3 H189895 7.747 9.624 14.277 0.2540 -0.3980 1.2477 +11501TIP3 H289896 7.858 9.727 14.271 0.4859 -0.4315 3.7548 +11502TIP3 OH289897 9.074 4.855 9.362 -0.7779 -0.4262 -0.4499 +11502TIP3 H189898 9.127 4.775 9.358 0.3763 0.3252 -0.7944 +11502TIP3 H289899 9.060 4.870 9.456 0.7660 0.0545 -0.2586 +11503TIP3 OH289900 10.667 10.742 11.068 -0.4836 -0.1646 0.4090 +11503TIP3 H189901 10.739 10.794 11.104 0.0418 0.8887 -1.9810 +11503TIP3 H289902 10.703 10.654 11.059 0.7714 0.4721 -1.2843 +11504TIP3 OH289903 4.353 11.731 9.027 -0.2281 -0.2761 0.5866 +11504TIP3 H189904 4.365 11.676 8.949 -1.0870 -1.1244 1.0346 +11504TIP3 H289905 4.291 11.683 9.081 -0.2046 0.6558 1.4733 +11505TIP3 OH289906 8.721 10.090 9.557 -0.1657 -0.3964 -0.3349 +11505TIP3 H189907 8.686 10.177 9.534 0.3804 -0.4415 -1.4101 +11505TIP3 H289908 8.651 10.048 9.606 -0.8976 0.2080 -0.8428 +11506TIP3 OH289909 4.034 3.786 10.611 0.1238 -0.1593 -0.3269 +11506TIP3 H189910 4.027 3.741 10.695 0.1099 0.0214 -0.2296 +11506TIP3 H289911 3.948 3.775 10.570 0.0494 -0.0289 -0.2052 +11507TIP3 OH289912 4.832 8.051 8.275 0.3580 -0.5570 -0.0490 +11507TIP3 H189913 4.861 8.015 8.191 -0.0071 2.0716 -1.3929 +11507TIP3 H289914 4.902 8.111 8.301 0.4418 -1.2833 1.5513 +11508TIP3 OH289915 2.000 7.999 11.921 -0.5354 -0.1978 0.4024 +11508TIP3 H189916 2.088 8.028 11.944 0.1535 -1.0712 -0.9485 +11508TIP3 H289917 1.957 7.982 12.005 0.5434 0.3541 1.0852 +11509TIP3 OH289918 5.602 10.775 15.496 0.5981 -0.0735 -0.3425 +11509TIP3 H189919 5.663 10.849 15.505 0.9139 -0.2661 -0.8761 +11509TIP3 H289920 5.594 10.739 15.585 -1.4581 2.0779 0.4702 +11510TIP3 OH289921 0.150 9.192 11.878 -0.3379 0.3133 0.5163 +11510TIP3 H189922 0.134 9.145 11.959 0.0709 -1.0322 -0.1559 +11510TIP3 H289923 0.175 9.124 11.815 -2.6434 1.0282 -1.3115 +11511TIP3 OH289924 2.418 2.083 13.226 0.0705 0.3836 0.0293 +11511TIP3 H189925 2.391 2.064 13.315 2.0400 -1.1230 0.3816 +11511TIP3 H289926 2.506 2.046 13.219 0.7921 2.2112 -1.9337 +11512TIP3 OH289927 2.403 7.316 11.977 -0.8660 -0.7822 -0.1150 +11512TIP3 H189928 2.431 7.330 12.067 -0.7752 -1.1271 -0.0870 +11512TIP3 H289929 2.439 7.391 11.929 -0.0317 -1.1289 -0.0447 +11513TIP3 OH289930 8.713 1.808 9.571 0.0685 -0.7306 -0.5089 +11513TIP3 H189931 8.711 1.875 9.639 1.2779 0.6733 -1.7637 +11513TIP3 H289932 8.622 1.782 9.559 -0.0972 -1.5761 2.1332 +11514TIP3 OH289933 9.052 2.312 16.213 -0.4654 0.2048 -0.2018 +11514TIP3 H189934 9.073 2.322 16.306 0.7504 -0.1886 -0.4189 +11514TIP3 H289935 8.957 2.297 16.212 -0.1721 -2.3602 1.1726 +11515TIP3 OH289936 9.602 3.682 9.832 -0.2762 0.4519 0.0128 +11515TIP3 H189937 9.563 3.621 9.769 -0.5797 0.1612 0.4784 +11515TIP3 H289938 9.668 3.730 9.781 -0.2009 -0.0969 -0.4170 +11516TIP3 OH289939 4.385 6.669 13.553 0.7291 -0.2103 0.4596 +11516TIP3 H189940 4.314 6.616 13.589 0.7595 -0.8460 -0.3952 +11516TIP3 H289941 4.343 6.721 13.484 1.2266 -1.1083 -0.5278 +11517TIP3 OH289942 1.949 10.815 13.112 0.0731 -0.4311 -0.1548 +11517TIP3 H189943 1.955 10.821 13.207 -0.6880 -2.7395 0.0874 +11517TIP3 H289944 1.864 10.855 13.091 0.1009 -0.2044 0.1581 +11518TIP3 OH289945 8.294 5.098 9.548 -0.7208 0.3695 0.6745 +11518TIP3 H189946 8.287 5.193 9.544 -2.3826 0.2870 0.9538 +11518TIP3 H289947 8.235 5.066 9.479 -0.0965 -0.4676 0.5039 +11519TIP3 OH289948 9.345 6.548 14.145 0.1807 -0.2353 -0.0292 +11519TIP3 H189949 9.278 6.603 14.104 -1.0808 0.3293 2.6040 +11519TIP3 H289950 9.428 6.589 14.121 -0.6644 2.2685 0.9853 +11520TIP3 OH289951 5.824 4.258 14.836 -0.2652 0.4041 0.1137 +11520TIP3 H189952 5.854 4.201 14.765 -1.1956 -0.9261 0.7561 +11520TIP3 H289953 5.855 4.345 14.811 1.2174 -0.3666 -0.8839 +11521TIP3 OH289954 10.463 7.725 9.147 0.0931 0.1450 -0.0293 +11521TIP3 H189955 10.497 7.757 9.063 0.0709 2.2015 0.7020 +11521TIP3 H289956 10.370 7.748 9.145 0.2317 0.8003 0.8173 +11522TIP3 OH289957 5.664 8.160 14.718 -0.0721 0.2317 -0.1125 +11522TIP3 H189958 5.754 8.128 14.718 -0.3889 -0.7379 1.3712 +11522TIP3 H289959 5.669 8.245 14.673 1.8708 0.9470 1.3027 +11523TIP3 OH289960 4.232 7.179 13.172 -0.0807 -0.0756 0.3951 +11523TIP3 H189961 4.299 7.243 13.195 -0.5658 0.5106 0.2088 +11523TIP3 H289962 4.151 7.231 13.165 -0.6227 -0.8168 0.9705 +11524TIP3 OH289963 0.024 11.438 12.673 -0.4381 0.2713 0.7867 +11524TIP3 H189964 0.116 11.412 12.680 -0.4557 -0.0438 0.0139 +11524TIP3 H289965 -0.003 11.455 12.763 -0.3472 -2.1731 1.3339 +11525TIP3 OH289966 3.074 11.348 15.087 0.0681 -0.3714 0.5668 +11525TIP3 H189967 3.017 11.382 15.018 0.7377 1.4216 0.8217 +11525TIP3 H289968 3.092 11.258 15.062 -1.2287 -0.3438 -0.5830 +11526TIP3 OH289969 10.617 5.515 12.434 -0.4220 0.7249 -0.2390 +11526TIP3 H189970 10.652 5.451 12.372 0.2346 1.2974 -0.4763 +11526TIP3 H289971 10.537 5.475 12.467 0.0622 -0.2973 -0.2510 +11527TIP3 OH289972 7.080 7.494 9.786 -0.1621 0.8513 0.1377 +11527TIP3 H189973 7.063 7.401 9.771 -0.8795 0.5919 2.2039 +11527TIP3 H289974 7.008 7.523 9.843 1.1812 2.1191 1.2981 +11528TIP3 OH289975 10.451 7.771 9.923 0.7001 -0.1203 0.2948 +11528TIP3 H189976 10.477 7.819 10.002 1.2229 0.2492 -0.1009 +11528TIP3 H289977 10.402 7.695 9.957 2.1050 -0.7391 1.0568 +11529TIP3 OH289978 6.579 9.539 15.291 0.4678 0.2059 -0.2654 +11529TIP3 H189979 6.559 9.446 15.279 -2.9164 0.5717 1.6060 +11529TIP3 H289980 6.552 9.579 15.208 -1.1310 -0.0946 0.0899 +11530TIP3 OH289981 4.142 2.408 8.357 -0.0004 0.0658 0.0939 +11530TIP3 H189982 4.209 2.469 8.387 -0.8496 0.8893 0.3572 +11530TIP3 H289983 4.157 2.402 8.263 0.0818 0.7098 0.0577 +11531TIP3 OH289984 9.427 4.929 9.473 0.6383 -0.2574 0.1219 +11531TIP3 H189985 9.429 4.894 9.562 0.9249 -0.3846 0.0643 +11531TIP3 H289986 9.514 4.910 9.438 0.6730 0.1877 -0.0333 +11532TIP3 OH289987 10.270 6.191 11.308 -0.2091 -0.8065 -0.0426 +11532TIP3 H189988 10.304 6.251 11.242 2.0446 -1.4787 0.3969 +11532TIP3 H289989 10.194 6.236 11.345 0.9566 1.4555 -0.2163 +11533TIP3 OH289990 8.033 11.561 14.140 -0.2338 -0.1641 0.6469 +11533TIP3 H189991 8.092 11.632 14.165 -0.7546 0.6434 -0.3390 +11533TIP3 H289992 7.996 11.530 14.223 -1.2185 1.8189 1.0077 +11534TIP3 OH289993 2.633 3.203 14.261 0.2249 -0.9685 0.3113 +11534TIP3 H189994 2.554 3.235 14.303 0.6139 -0.3774 0.5977 +11534TIP3 H289995 2.651 3.119 14.303 -1.7277 -2.4591 -1.5726 +11535TIP3 OH289996 3.323 9.695 8.489 0.6294 -0.4484 0.0239 +11535TIP3 H189997 3.260 9.716 8.558 -0.9781 -1.9216 -0.9356 +11535TIP3 H289998 3.407 9.689 8.535 -0.1100 0.3128 1.5486 +11536TIP3 OH289999 6.150 8.052 14.225 -1.1563 -0.1261 -0.0012 +11536TIP3 H190000 6.081 8.110 14.192 -0.1156 0.9306 -0.4041 +11536TIP3 H290001 6.166 8.083 14.314 0.3528 1.1640 -0.6775 +11537TIP3 OH290002 1.660 3.574 11.677 -0.0914 0.4445 -0.1798 +11537TIP3 H190003 1.626 3.513 11.611 -0.9168 0.6721 0.0178 +11537TIP3 H290004 1.582 3.618 11.711 0.2976 0.2594 1.0233 +11538TIP3 OH290005 11.607 9.299 14.471 0.1890 -0.2238 0.4154 +11538TIP3 H190006 11.566 9.340 14.395 0.0111 1.7028 1.4698 +11538TIP3 H290007 11.536 9.249 14.512 -0.1157 -0.0034 0.1615 +11539TIP3 OH290008 10.349 6.328 14.341 0.1546 0.0490 0.2960 +11539TIP3 H190009 10.416 6.385 14.378 1.1465 -0.2831 -0.9426 +11539TIP3 H290010 10.397 6.253 14.306 -1.0356 -1.1026 1.0100 +11540TIP3 OH290011 3.377 4.797 11.501 0.1123 0.7940 -0.1919 +11540TIP3 H190012 3.291 4.814 11.539 0.1110 -0.4987 0.4516 +11540TIP3 H290013 3.358 4.755 11.416 0.0744 -0.4523 0.4089 +11541TIP3 OH290014 2.054 8.772 8.294 0.1357 -0.1219 -0.1369 +11541TIP3 H190015 1.988 8.703 8.292 0.2286 -0.2169 0.0336 +11541TIP3 H290016 2.121 8.742 8.232 -0.0845 0.0800 -0.4723 +11542TIP3 OH290017 2.702 3.569 11.215 -0.3670 0.2884 0.4974 +11542TIP3 H190018 2.747 3.492 11.251 0.1466 1.0480 1.5267 +11542TIP3 H290019 2.737 3.577 11.126 -1.1046 -1.1849 0.0523 +11543TIP3 OH290020 8.270 8.841 10.368 0.0623 0.1183 -0.3812 +11543TIP3 H190021 8.218 8.918 10.344 -0.4581 0.5016 1.7367 +11543TIP3 H290022 8.207 8.781 10.407 0.2755 -1.9233 -2.9432 +11544TIP3 OH290023 8.907 0.712 13.056 -0.4923 0.0969 0.0831 +11544TIP3 H190024 8.837 0.655 13.026 -1.0637 1.0475 -0.4217 +11544TIP3 H290025 8.985 0.656 13.057 -1.1554 -0.8416 0.1931 +11545TIP3 OH290026 1.626 10.505 14.504 0.2921 0.0370 -0.0476 +11545TIP3 H190027 1.610 10.588 14.460 -0.0133 0.6989 1.2590 +11545TIP3 H290028 1.655 10.529 14.592 4.0077 -1.1829 -0.7609 +11546TIP3 OH290029 1.319 7.800 12.232 -1.0290 0.4420 -0.0140 +11546TIP3 H190030 1.282 7.746 12.302 -1.4479 1.8191 0.8762 +11546TIP3 H290031 1.249 7.860 12.208 0.2895 2.6319 1.2110 +11547TIP3 OH290032 4.333 9.012 10.214 -0.2354 0.5814 -0.7981 +11547TIP3 H190033 4.351 9.084 10.154 0.3721 0.3813 -0.8602 +11547TIP3 H290034 4.281 8.951 10.163 -0.6665 0.9229 -0.7767 +11548TIP3 OH290035 9.121 7.444 12.987 0.2914 0.1253 0.6012 +11548TIP3 H190036 9.168 7.390 13.050 0.2926 -1.4838 -0.7229 +11548TIP3 H290037 9.189 7.478 12.929 -0.0138 -1.0638 -0.4735 +11549TIP3 OH290038 3.548 6.512 10.039 0.0473 0.1844 -0.5383 +11549TIP3 H190039 3.573 6.423 10.062 -1.3817 -0.6369 -1.9507 +11549TIP3 H290040 3.587 6.527 9.953 -0.5429 0.5450 -0.7540 +11550TIP3 OH290041 0.809 1.777 15.664 -0.3302 -0.0895 -0.1291 +11550TIP3 H190042 0.728 1.726 15.670 -1.4741 1.7374 0.9098 +11550TIP3 H290043 0.781 1.862 15.631 1.5336 -0.0808 -1.8401 +11551TIP3 OH290044 11.305 1.440 10.097 -0.4803 -0.1565 -0.3232 +11551TIP3 H190045 11.229 1.412 10.046 -1.1894 -1.3757 1.3084 +11551TIP3 H290046 11.310 1.378 10.170 0.2611 1.7006 1.3185 +11552TIP3 OH290047 3.382 6.213 13.109 -0.3888 0.3407 0.6671 +11552TIP3 H190048 3.297 6.256 13.122 -1.0198 -0.8844 0.7371 +11552TIP3 H290049 3.446 6.285 13.109 -1.4484 1.3113 0.3252 +11553TIP3 OH290050 7.657 2.196 10.082 0.0549 0.1167 -1.0970 +11553TIP3 H190051 7.728 2.251 10.050 -0.1094 0.9111 -0.1674 +11553TIP3 H290052 7.578 2.232 10.041 0.1265 -0.4732 -1.7673 +11554TIP3 OH290053 9.716 2.977 14.951 0.1400 -0.3922 0.0429 +11554TIP3 H190054 9.811 2.974 14.939 0.0416 -0.5362 -0.7750 +11554TIP3 H290055 9.695 3.070 14.951 0.3109 -0.3491 0.5326 +11555TIP3 OH290056 11.307 7.370 8.882 -0.0779 0.1467 -0.4211 +11555TIP3 H190057 11.284 7.304 8.947 -1.6758 0.1097 -0.9742 +11555TIP3 H290058 11.341 7.444 8.933 -0.2723 -0.2954 0.3590 +11556TIP3 OH290059 10.715 8.913 13.515 0.0522 -0.2334 0.1463 +11556TIP3 H190060 10.782 8.895 13.448 0.7244 -0.3476 0.8326 +11556TIP3 H290061 10.659 8.835 13.514 -0.1470 -0.0942 -0.5055 +11557TIP3 OH290062 8.302 8.037 9.395 0.4818 -0.2645 -0.6150 +11557TIP3 H190063 8.364 7.972 9.361 -1.3310 -1.2825 -2.1266 +11557TIP3 H290064 8.287 8.097 9.322 0.5841 0.7089 0.1304 +11558TIP3 OH290065 0.167 2.324 12.975 -0.0134 0.3785 -0.3347 +11558TIP3 H190066 0.141 2.412 13.002 -1.3977 -0.1176 0.0172 +11558TIP3 H290067 0.219 2.337 12.896 -0.3217 1.5055 -0.3629 +11559TIP3 OH290068 3.157 1.677 12.824 -0.0335 0.1075 -0.0022 +11559TIP3 H190069 3.191 1.766 12.816 1.1599 -0.4554 -1.7736 +11559TIP3 H290070 3.204 1.640 12.899 2.2102 -0.1354 -1.4430 +11560TIP3 OH290071 1.717 6.899 14.892 -0.3223 -0.2686 0.0403 +11560TIP3 H190072 1.623 6.916 14.884 -0.2382 0.4529 0.4293 +11560TIP3 H290073 1.723 6.826 14.953 -0.6238 -0.0843 0.2996 +11561TIP3 OH290074 2.949 10.005 13.715 0.5669 0.6241 -0.1923 +11561TIP3 H190075 2.893 10.056 13.773 1.7252 0.2328 1.3369 +11561TIP3 H290076 2.921 10.030 13.627 1.0449 3.8524 0.4622 +11562TIP3 OH290077 7.424 2.941 15.630 0.0636 0.0445 0.3668 +11562TIP3 H190078 7.484 2.991 15.685 -1.8212 2.4170 0.4127 +11562TIP3 H290079 7.357 2.910 15.691 0.4938 -1.5026 0.1089 +11563TIP3 OH290080 6.704 7.349 10.818 -0.3293 0.3251 -0.4313 +11563TIP3 H190081 6.693 7.262 10.856 1.4675 0.4222 0.4404 +11563TIP3 H290082 6.793 7.348 10.783 -0.9909 1.1619 -2.2645 +11564TIP3 OH290083 6.294 5.270 14.232 0.4333 -0.3580 0.2230 +11564TIP3 H190084 6.263 5.295 14.145 0.4186 -1.2660 -0.0369 +11564TIP3 H290085 6.385 5.299 14.235 -0.1220 1.4760 0.6503 +11565TIP3 OH290086 7.962 3.729 8.489 0.4261 0.2786 0.1381 +11565TIP3 H190087 8.042 3.677 8.495 -0.1082 -0.6920 -0.8591 +11565TIP3 H290088 7.982 3.808 8.539 0.5374 -1.6910 3.4904 +11566TIP3 OH290089 3.310 9.060 10.942 0.0298 -0.3752 0.1812 +11566TIP3 H190090 3.261 8.983 10.912 1.6456 -1.4294 0.1098 +11566TIP3 H290091 3.371 9.025 11.007 1.0879 0.7678 -0.1576 +11567TIP3 OH290092 6.171 3.208 9.322 1.0916 0.0256 -0.1520 +11567TIP3 H190093 6.109 3.139 9.297 0.3077 0.8963 -0.6758 +11567TIP3 H290094 6.117 3.285 9.338 1.9733 0.5905 0.2010 +11568TIP3 OH290095 1.192 2.274 14.018 -0.2052 0.6437 -0.2962 +11568TIP3 H190096 1.287 2.286 14.021 -0.3567 1.6402 1.6637 +11568TIP3 H290097 1.166 2.316 13.936 0.8389 2.2721 0.1542 +11569TIP3 OH290098 2.363 3.213 9.665 0.7967 0.2171 -0.5486 +11569TIP3 H190099 2.458 3.217 9.675 0.8438 2.3149 -1.2928 +11569TIP3 H290100 2.349 3.175 9.578 0.9097 -0.7912 -0.1394 +11570TIP3 OH290101 3.707 1.097 11.018 -0.7695 -0.4037 -0.1661 +11570TIP3 H190102 3.775 1.087 10.952 -1.4814 -0.5894 -0.8888 +11570TIP3 H290103 3.714 1.188 11.047 0.1624 -0.5815 0.2069 +11571TIP3 OH290104 1.636 11.532 9.623 0.3331 -0.0729 -0.1015 +11571TIP3 H190105 1.576 11.464 9.653 0.8416 -0.3918 0.2122 +11571TIP3 H290106 1.583 11.587 9.566 -0.3197 -0.2082 0.3556 +11572TIP3 OH290107 3.577 0.708 13.301 0.0207 0.3990 0.5414 +11572TIP3 H190108 3.649 0.757 13.262 -0.8086 1.5523 0.4433 +11572TIP3 H290109 3.573 0.627 13.249 0.1501 1.0720 -0.5478 +11573TIP3 OH290110 10.080 4.211 12.149 0.2721 -0.5767 -0.2741 +11573TIP3 H190111 10.080 4.162 12.232 1.2513 -0.1272 0.0027 +11573TIP3 H290112 10.171 4.237 12.137 0.1517 -0.7061 -1.5409 +11574TIP3 OH290113 6.566 4.041 15.337 -0.2243 0.4558 -0.1516 +11574TIP3 H190114 6.564 4.100 15.412 0.1207 -1.2003 1.2381 +11574TIP3 H290115 6.473 4.023 15.319 -0.3182 -0.8858 1.4021 +11575TIP3 OH290116 11.281 5.998 8.633 0.4916 0.3974 0.0329 +11575TIP3 H190117 11.307 5.953 8.714 3.4586 0.1865 -0.9368 +11575TIP3 H290118 11.306 5.938 8.563 -0.9526 1.0809 -1.1268 +11576TIP3 OH290119 7.597 8.766 9.937 0.1586 0.3195 -0.5011 +11576TIP3 H190120 7.665 8.775 10.003 0.1958 0.9859 -0.6294 +11576TIP3 H290121 7.518 8.799 9.979 -0.3373 -1.3895 0.0111 +11577TIP3 OH290122 1.863 4.547 14.531 -0.3183 -0.1044 0.4082 +11577TIP3 H190123 1.776 4.534 14.569 0.5254 -0.2782 2.4325 +11577TIP3 H290124 1.852 4.620 14.470 -2.3996 -1.8127 -1.4092 +11578TIP3 OH290125 5.298 4.925 15.196 -0.0287 -0.0204 -0.5031 +11578TIP3 H190126 5.214 4.889 15.222 -0.1840 -0.4081 -1.4896 +11578TIP3 H290127 5.301 4.913 15.101 0.5985 1.1304 -0.6510 +11579TIP3 OH290128 7.045 6.928 12.411 -0.2883 0.6691 0.2368 +11579TIP3 H190129 7.010 6.857 12.356 -1.4468 0.4254 1.2512 +11579TIP3 H290130 7.085 6.988 12.348 0.6194 -0.8024 -0.6643 +11580TIP3 OH290131 4.074 9.350 12.153 0.2225 -0.5432 0.0405 +11580TIP3 H190132 4.116 9.295 12.219 -0.8369 -0.6579 0.6433 +11580TIP3 H290133 4.146 9.403 12.117 0.6892 0.2201 1.9685 +11581TIP3 OH290134 7.315 7.144 13.614 -0.0638 -0.4556 -0.5047 +11581TIP3 H190135 7.343 7.101 13.532 -1.1406 -1.1940 -0.5063 +11581TIP3 H290136 7.327 7.077 13.681 0.3735 -0.0039 -0.1256 +11582TIP3 OH290137 4.917 5.514 12.268 0.6671 0.5353 0.2747 +11582TIP3 H190138 4.958 5.597 12.242 1.8782 0.3984 1.6051 +11582TIP3 H290139 4.874 5.533 12.352 -0.4504 0.2076 -0.2073 +11583TIP3 OH290140 7.878 2.373 8.249 -0.1919 1.1383 0.9209 +11583TIP3 H190141 7.942 2.391 8.181 -0.8888 1.0108 0.2066 +11583TIP3 H290142 7.907 2.291 8.289 0.0576 1.0511 0.5649 +11584TIP3 OH290143 8.476 3.386 9.118 0.7824 0.3971 0.3941 +11584TIP3 H190144 8.516 3.420 9.037 1.5776 -1.5426 -0.0969 +11584TIP3 H290145 8.531 3.420 9.188 -0.8405 3.4171 0.3234 +11585TIP3 OH290146 11.466 0.682 10.341 0.2952 0.1287 0.4829 +11585TIP3 H190147 11.413 0.702 10.418 -0.2569 -1.8853 0.6575 +11585TIP3 H290148 11.402 0.660 10.273 0.8350 0.3157 -0.0944 +11586TIP3 OH290149 2.031 9.458 12.754 -0.5476 0.5283 -0.3350 +11586TIP3 H190150 2.082 9.377 12.744 0.6675 1.0613 1.2221 +11586TIP3 H290151 1.958 9.447 12.693 0.0792 -1.3418 -0.8321 +11587TIP3 OH290152 2.636 5.285 10.004 -0.2111 -0.5867 0.1769 +11587TIP3 H190153 2.546 5.306 10.028 -0.6026 0.1625 -1.7524 +11587TIP3 H290154 2.628 5.217 9.936 0.7701 -1.7927 1.2160 +11588TIP3 OH290155 8.500 3.501 15.058 0.2600 0.2639 0.5374 +11588TIP3 H190156 8.464 3.521 15.144 -3.1815 0.6575 -0.8307 +11588TIP3 H290157 8.539 3.583 15.028 -0.8415 0.8711 0.7275 +11589TIP3 OH290158 1.778 10.428 12.575 -0.1749 0.0229 0.1274 +11589TIP3 H190159 1.699 10.442 12.523 0.1632 1.1794 -0.1172 +11589TIP3 H290160 1.839 10.495 12.543 0.3672 0.1314 1.3453 +11590TIP3 OH290161 10.699 2.543 7.460 -0.2372 0.0029 0.0847 +11590TIP3 H190162 10.774 2.485 7.449 0.6435 1.3773 -1.6794 +11590TIP3 H290163 10.625 2.485 7.477 0.8519 -1.5197 -0.2191 +11591TIP3 OH290164 10.470 7.299 12.332 -0.2301 0.8624 0.3941 +11591TIP3 H190165 10.407 7.275 12.400 -0.2433 0.3227 0.1970 +11591TIP3 H290166 10.534 7.228 12.332 0.0456 1.1065 0.1763 +11592TIP3 OH290167 11.254 6.879 13.617 0.0381 0.3092 -0.3695 +11592TIP3 H190168 11.267 6.817 13.688 -1.1698 1.5093 0.9579 +11592TIP3 H290169 11.238 6.824 13.540 0.3760 -1.0057 0.4698 +11593TIP3 OH290170 6.457 3.552 15.226 0.1403 -0.5416 -0.9145 +11593TIP3 H190171 6.393 3.623 15.228 -0.3922 -1.0306 0.5227 +11593TIP3 H290172 6.433 3.500 15.149 -0.3221 0.0436 -1.1781 +11594TIP3 OH290173 10.034 8.130 15.601 0.1046 -0.0343 -0.0644 +11594TIP3 H190174 9.989 8.208 15.633 0.0271 -0.0791 -0.0637 +11594TIP3 H290175 10.044 8.074 15.678 1.1552 0.4517 0.1665 +11595TIP3 OH290176 0.370 8.957 9.679 0.2059 0.1384 -0.0124 +11595TIP3 H190177 0.313 9.033 9.685 1.7087 1.3282 -0.3745 +11595TIP3 H290178 0.317 8.892 9.631 -1.2687 0.7356 0.7232 +11596TIP3 OH290179 5.134 6.053 9.318 0.2309 0.2391 0.1183 +11596TIP3 H190180 5.100 6.139 9.294 1.2415 0.4498 -0.5985 +11596TIP3 H290181 5.190 6.070 9.394 0.4958 0.2327 -0.0742 +11597TIP3 OH290182 9.648 6.782 12.584 -0.1587 0.0287 0.5741 +11597TIP3 H190183 9.628 6.718 12.516 -0.4503 -1.1192 1.7029 +11597TIP3 H290184 9.727 6.748 12.626 0.1468 0.8436 0.6898 +11598TIP3 OH290185 4.452 10.655 10.076 -0.3148 -0.2439 0.5962 +11598TIP3 H190186 4.486 10.567 10.091 0.1553 0.0029 0.9939 +11598TIP3 H290187 4.381 10.642 10.013 0.4906 -0.7765 -0.2391 +11599TIP3 OH290188 9.164 6.462 11.649 0.0379 0.1043 0.1396 +11599TIP3 H190189 9.253 6.433 11.669 -0.2833 -1.0748 -0.0701 +11599TIP3 H290190 9.121 6.384 11.615 -1.4748 0.3047 1.4737 +11600TIP3 OH290191 9.688 6.235 14.715 0.4928 -0.1399 0.0844 +11600TIP3 H190192 9.666 6.208 14.804 1.3339 2.1915 1.0747 +11600TIP3 H290193 9.776 6.200 14.700 0.4594 -0.2989 0.2547 +11601TIP3 OH290194 6.591 0.586 14.168 0.4656 0.0254 0.1122 +11601TIP3 H190195 6.546 0.527 14.228 0.3595 -0.6010 -0.5743 +11601TIP3 H290196 6.521 0.636 14.127 0.3434 -1.0827 -1.0989 +11602TIP3 OH290197 7.268 6.068 12.893 -0.6057 -0.0315 -0.3009 +11602TIP3 H190198 7.190 6.064 12.949 -0.6180 0.2116 -0.2967 +11602TIP3 H290199 7.241 6.123 12.819 -0.5916 -0.3610 -0.5485 +11603TIP3 OH290200 4.942 8.093 10.359 -0.2521 0.2803 0.4164 +11603TIP3 H190201 4.918 8.180 10.392 -0.7035 0.8578 -1.2976 +11603TIP3 H290202 4.859 8.056 10.329 -0.2322 -1.2053 2.0479 +11604TIP3 OH290203 8.396 1.335 8.969 -0.3599 0.3283 0.2410 +11604TIP3 H190204 8.462 1.283 9.016 -0.1231 0.8570 0.4971 +11604TIP3 H290205 8.323 1.274 8.956 -0.9880 0.5221 2.4489 +11605TIP3 OH290206 5.000 9.751 11.959 -0.1136 0.6680 0.5228 +11605TIP3 H190207 5.018 9.704 11.877 1.1907 1.3172 0.4089 +11605TIP3 H290208 5.045 9.835 11.948 -1.5572 1.5547 1.1264 +11606TIP3 OH290209 8.743 3.865 11.466 -0.0090 -0.3331 0.1635 +11606TIP3 H190210 8.814 3.909 11.420 -0.2003 -1.4783 -1.3224 +11606TIP3 H290211 8.663 3.901 11.427 -0.3977 2.0608 2.8599 +11607TIP3 OH290212 8.648 6.677 11.537 -0.0897 0.4528 -0.0044 +11607TIP3 H190213 8.655 6.733 11.614 -0.5072 0.8056 -0.2182 +11607TIP3 H290214 8.596 6.728 11.475 2.2808 1.2529 -1.4820 +11608TIP3 OH290215 10.829 7.293 13.515 0.5294 0.1196 0.0552 +11608TIP3 H190216 10.907 7.245 13.487 -0.3647 0.1417 -2.7870 +11608TIP3 H290217 10.859 7.384 13.522 0.6959 0.2280 -1.6070 +11609TIP3 OH290218 5.989 11.345 10.691 0.0042 0.1696 0.2566 +11609TIP3 H190219 5.926 11.406 10.730 1.0899 0.3731 1.7698 +11609TIP3 H290220 6.060 11.400 10.660 -0.1560 -0.1349 -0.6948 +11610TIP3 OH290221 0.293 4.009 8.411 0.1100 -0.2865 -0.4808 +11610TIP3 H190222 0.264 4.075 8.473 2.2660 0.2939 -0.0013 +11610TIP3 H290223 0.294 3.927 8.460 0.4259 -0.0895 -0.1552 +11611TIP3 OH290224 0.652 10.229 13.107 0.2042 -0.1473 -0.4381 +11611TIP3 H190225 0.730 10.180 13.082 0.1453 0.6484 -2.3275 +11611TIP3 H290226 0.603 10.169 13.164 1.0062 -1.5835 -1.2142 +11612TIP3 OH290227 2.878 1.962 13.409 -0.4405 -0.4383 -0.0207 +11612TIP3 H190228 2.901 1.928 13.495 0.3104 -0.9448 -0.4122 +11612TIP3 H290229 2.843 2.050 13.426 1.9506 0.4617 0.6117 +11613TIP3 OH290230 8.302 2.428 10.943 0.8417 0.3064 -0.0592 +11613TIP3 H190231 8.211 2.437 10.916 0.7645 2.2329 0.6677 +11613TIP3 H290232 8.323 2.336 10.926 -1.3705 -0.3128 0.2028 +11614TIP3 OH290233 3.614 9.322 15.003 0.2633 -0.2718 0.2830 +11614TIP3 H190234 3.654 9.380 14.939 -0.1632 -0.8992 -0.5797 +11614TIP3 H290235 3.670 9.329 15.081 -0.8512 2.7542 0.9269 +11615TIP3 OH290236 4.930 2.858 14.305 0.1439 -0.6264 0.1477 +11615TIP3 H190237 4.974 2.826 14.226 -0.0657 -0.5299 -0.0075 +11615TIP3 H290238 4.848 2.896 14.274 1.0281 1.4216 0.1180 +11616TIP3 OH290239 4.707 3.500 11.144 0.4065 0.0000 0.6176 +11616TIP3 H190240 4.660 3.517 11.226 1.6403 -0.6858 1.5160 +11616TIP3 H290241 4.640 3.470 11.083 -0.5466 0.5372 1.3651 +11617TIP3 OH290242 3.665 3.942 11.712 0.0857 -0.3254 0.1032 +11617TIP3 H190243 3.625 3.968 11.794 -0.1589 -0.5784 0.0650 +11617TIP3 H290244 3.735 3.881 11.737 -0.7445 -1.3215 0.0533 +11618TIP3 OH290245 5.499 1.182 15.089 0.4333 -0.0645 0.5084 +11618TIP3 H190246 5.580 1.211 15.131 0.3226 -0.0589 0.7218 +11618TIP3 H290247 5.527 1.123 15.019 0.6910 0.8785 -0.2053 +11619TIP3 OH290248 9.610 9.847 12.387 0.5086 -0.0154 0.0024 +11619TIP3 H190249 9.629 9.753 12.390 1.3539 0.1661 0.4472 +11619TIP3 H290250 9.654 9.879 12.309 -1.6141 -0.3642 -1.4166 +11620TIP3 OH290251 1.943 0.775 10.463 -0.3198 -0.3762 0.1411 +11620TIP3 H190252 1.938 0.726 10.545 -2.8378 -0.5944 -0.0700 +11620TIP3 H290253 2.037 0.785 10.447 0.2932 0.3867 3.4470 +11621TIP3 OH290254 3.090 5.354 11.039 -0.3055 -0.3614 0.5692 +11621TIP3 H190255 3.042 5.313 10.967 -1.0608 -1.0302 1.4377 +11621TIP3 H290256 3.030 5.419 11.075 0.5602 0.9462 -0.2317 +11622TIP3 OH290257 9.686 5.738 12.186 -0.0745 0.2366 0.0733 +11622TIP3 H190258 9.735 5.803 12.136 0.6864 -0.8569 -0.6550 +11622TIP3 H290259 9.643 5.684 12.119 0.5614 -0.9532 0.5906 +11623TIP3 OH290260 9.404 11.706 13.655 0.1533 0.3461 -0.0676 +11623TIP3 H190261 9.367 11.626 13.617 0.5221 0.5417 -0.8455 +11623TIP3 H290262 9.330 11.768 13.657 0.5711 0.9819 -2.3082 +11624TIP3 OH290263 1.410 3.918 10.481 -0.0860 0.3013 -0.3349 +11624TIP3 H190264 1.362 3.897 10.401 -0.7661 -0.3411 0.2273 +11624TIP3 H290265 1.500 3.931 10.452 0.0437 -1.7339 -0.9842 +11625TIP3 OH290266 8.255 11.094 13.746 -0.1074 0.2961 -0.4724 +11625TIP3 H190267 8.328 11.032 13.745 1.1249 1.5592 1.7830 +11625TIP3 H290268 8.296 11.178 13.724 -1.0993 0.8383 -0.2983 +11626TIP3 OH290269 1.731 5.044 8.805 -0.3076 0.1460 -0.3985 +11626TIP3 H190270 1.804 5.029 8.744 1.4247 3.8253 0.4533 +11626TIP3 H290271 1.763 5.011 8.889 0.6088 1.9952 0.0312 +11627TIP3 OH290272 11.555 0.210 12.991 -0.7497 -0.0711 -0.6556 +11627TIP3 H190273 11.639 0.254 13.007 -0.5842 -0.9598 1.1542 +11627TIP3 H290274 11.501 0.235 13.066 -1.6387 -0.6136 -1.1081 +11628TIP3 OH290275 6.188 3.361 9.964 -0.0049 0.0135 0.8950 +11628TIP3 H190276 6.149 3.341 9.879 1.0664 2.3390 -0.2137 +11628TIP3 H290277 6.127 3.423 10.004 -0.3079 -0.7748 1.7016 +11629TIP3 OH290278 10.388 2.743 14.528 -0.4446 0.1408 -0.0479 +11629TIP3 H190279 10.369 2.688 14.452 -0.4821 1.1007 -0.7366 +11629TIP3 H290280 10.470 2.707 14.563 -0.5588 -0.4595 -0.3876 +11630TIP3 OH290281 7.562 1.813 9.091 -0.4363 -0.3414 -0.3397 +11630TIP3 H190282 7.533 1.902 9.110 1.6103 0.5449 -1.0955 +11630TIP3 H290283 7.562 1.769 9.176 -3.2114 -0.2397 -0.2011 +11631TIP3 OH290284 4.986 6.293 8.405 -0.1227 -0.4210 0.1535 +11631TIP3 H190285 4.932 6.303 8.483 0.6513 -0.9038 0.7696 +11631TIP3 H290286 5.076 6.293 8.438 0.2554 0.2462 -0.8360 +11632TIP3 OH290287 10.315 11.270 12.450 0.4504 -0.0053 -0.1999 +11632TIP3 H190288 10.397 11.302 12.412 0.2333 -0.2190 -0.8783 +11632TIP3 H290289 10.329 11.177 12.463 -0.3456 -0.4520 -2.2077 +11633TIP3 OH290290 2.415 1.201 12.493 -1.1548 -0.0841 -0.7336 +11633TIP3 H190291 2.395 1.188 12.400 1.2972 -0.6208 -1.2584 +11633TIP3 H290292 2.480 1.270 12.495 1.9972 -2.8159 0.0987 +11634TIP3 OH290293 9.709 10.386 11.797 0.1307 -0.2528 0.0284 +11634TIP3 H190294 9.657 10.437 11.859 0.0096 0.6721 -0.8050 +11634TIP3 H290295 9.721 10.445 11.722 0.0391 -1.4352 -0.9404 +11635TIP3 OH290296 3.576 8.949 8.982 -0.1127 0.3730 0.5264 +11635TIP3 H190297 3.655 8.998 8.960 -0.5696 0.9206 0.0798 +11635TIP3 H290298 3.524 8.948 8.902 0.6301 -2.3402 -0.0044 +11636TIP3 OH290299 3.742 4.766 8.535 -0.5556 0.2934 0.5754 +11636TIP3 H190300 3.833 4.756 8.506 -0.7860 -1.0757 0.2987 +11636TIP3 H290301 3.703 4.680 8.522 -2.3549 1.2665 -0.8716 +11637TIP3 OH290302 0.664 7.211 9.926 -0.1681 -0.7221 -0.4018 +11637TIP3 H190303 0.688 7.126 9.962 -2.4511 -0.8359 1.0058 +11637TIP3 H290304 0.642 7.193 9.834 1.0110 -1.3105 -0.5837 +11638TIP3 OH290305 1.404 7.725 7.461 -0.1369 -0.2486 -0.6106 +11638TIP3 H190306 1.384 7.766 7.545 0.5574 1.1257 -1.0922 +11638TIP3 H290307 1.354 7.775 7.396 0.9877 0.0909 -1.2517 +11639TIP3 OH290308 11.426 6.854 7.814 -0.6669 -0.1099 0.4845 +11639TIP3 H190309 11.412 6.906 7.894 0.4616 0.4387 0.3517 +11639TIP3 H290310 11.518 6.870 7.792 -0.6487 -1.1861 -0.2736 +11640TIP3 OH290311 2.600 4.959 14.655 -0.2080 0.4160 -0.7128 +11640TIP3 H190312 2.622 5.031 14.714 -1.4466 0.6538 -0.5144 +11640TIP3 H290313 2.569 5.002 14.575 -0.9805 0.1098 -0.5821 +11641TIP3 OH290314 9.989 7.317 7.021 -0.0869 0.0212 -0.4505 +11641TIP3 H190315 10.061 7.279 7.071 -0.1003 0.5379 -0.0262 +11641TIP3 H290316 9.922 7.249 7.018 0.5864 -0.6151 -1.2113 +11642TIP3 OH290317 8.969 5.729 8.620 -0.1732 -0.3090 0.2985 +11642TIP3 H190318 8.982 5.792 8.549 1.0976 -0.5688 0.2844 +11642TIP3 H290319 9.057 5.706 8.649 -0.6466 -1.1372 1.1460 +11643TIP3 OH290320 6.494 0.820 13.068 -0.2269 0.0840 0.5769 +11643TIP3 H190321 6.471 0.782 13.153 -1.8585 1.4491 0.8075 +11643TIP3 H290322 6.414 0.866 13.040 0.4759 0.2075 -1.4021 +11644TIP3 OH290323 2.545 6.271 12.789 -0.3236 0.6408 0.6225 +11644TIP3 H190324 2.571 6.216 12.715 -1.6078 -0.6767 1.0969 +11644TIP3 H290325 2.456 6.299 12.767 0.2632 2.5023 0.4415 +11645TIP3 OH290326 4.219 0.916 12.654 0.0265 0.2250 0.5325 +11645TIP3 H190327 4.231 0.905 12.560 -1.7179 0.5367 0.2464 +11645TIP3 H290328 4.265 0.997 12.675 0.8512 -0.1090 0.0623 +11646TIP3 OH290329 0.796 6.083 14.687 -0.5664 0.0092 -0.7436 +11646TIP3 H190330 0.741 6.054 14.760 -0.2846 0.4949 -0.3298 +11646TIP3 H290331 0.822 6.002 14.643 1.0660 -0.5044 1.0176 +11647TIP3 OH290332 10.231 2.401 15.094 -0.8070 -0.0239 0.5223 +11647TIP3 H190333 10.317 2.377 15.129 -0.4130 1.9459 1.0202 +11647TIP3 H290334 10.233 2.373 15.002 0.7470 0.8055 0.2720 +11648TIP3 OH290335 5.269 10.153 14.886 -0.3521 0.0792 0.6502 +11648TIP3 H190336 5.255 10.193 14.800 1.2767 -2.3963 -0.8857 +11648TIP3 H290337 5.181 10.134 14.918 -0.9753 0.5210 -0.7247 +11649TIP3 OH290338 7.371 3.485 8.253 -0.1404 0.0336 0.9902 +11649TIP3 H190339 7.353 3.473 8.159 0.3036 2.2337 0.5630 +11649TIP3 H290340 7.457 3.445 8.266 -0.0635 -0.0127 0.3885 +11650TIP3 OH290341 0.037 4.384 7.679 -0.0794 -0.1666 -0.3380 +11650TIP3 H190342 -0.043 4.335 7.660 1.0694 -1.7895 -1.1875 +11650TIP3 H290343 0.100 4.318 7.707 0.4846 1.2877 2.1033 +11651TIP3 OH290344 10.941 8.861 15.627 0.0327 0.2537 0.2361 +11651TIP3 H190345 10.926 8.887 15.536 3.1221 -2.0205 -1.0907 +11651TIP3 H290346 11.000 8.929 15.661 1.2858 -0.4239 -0.4955 +11652TIP3 OH290347 9.148 9.126 14.660 0.1354 -0.0417 0.1554 +11652TIP3 H190348 9.171 9.048 14.710 0.5466 -0.7283 -1.0605 +11652TIP3 H290349 9.226 9.147 14.610 1.2545 3.2313 2.9299 +11653TIP3 OH290350 9.428 7.979 13.041 -0.0099 -0.0725 0.5279 +11653TIP3 H190351 9.413 7.916 12.971 1.0359 0.4933 -0.2439 +11653TIP3 H290352 9.454 7.925 13.116 4.6968 -0.5755 -1.1105 +11654TIP3 OH290353 4.379 10.540 11.656 0.1284 -0.5220 -0.0776 +11654TIP3 H190354 4.445 10.605 11.680 0.0775 -0.3371 -0.4273 +11654TIP3 H290355 4.406 10.460 11.702 0.1790 -0.2510 0.3714 +11655TIP3 OH290356 4.445 8.933 12.580 0.1112 0.5435 -0.6577 +11655TIP3 H190357 4.385 8.910 12.651 1.5490 -2.3801 -0.2237 +11655TIP3 H290358 4.471 9.023 12.599 -1.5720 0.7562 0.9802 +11656TIP3 OH290359 7.087 11.086 9.346 -0.2310 -0.1529 -0.0270 +11656TIP3 H190360 7.088 11.087 9.250 0.9896 -0.6120 -0.0445 +11656TIP3 H290361 7.003 11.125 9.370 0.4366 2.2752 -1.2683 +11657TIP3 OH290362 0.851 9.115 11.530 -0.1906 0.5373 -0.7842 +11657TIP3 H190363 0.935 9.074 11.509 1.3543 3.9366 -1.9590 +11657TIP3 H290364 0.787 9.067 11.477 1.2794 -0.8857 -1.3578 +11658TIP3 OH290365 11.111 6.894 11.423 0.0580 0.0451 0.3078 +11658TIP3 H190366 11.081 6.889 11.513 -1.8942 -2.0897 -0.3728 +11658TIP3 H290367 11.202 6.864 11.426 0.9003 2.4823 1.8382 +11659TIP3 OH290368 0.227 5.899 11.916 -0.2965 -0.5375 0.1134 +11659TIP3 H190369 0.150 5.950 11.889 -0.2955 -1.4289 -1.6812 +11659TIP3 H290370 0.262 5.863 11.835 1.6434 -0.7082 0.9823 +11660TIP3 OH290371 3.764 3.447 15.695 0.4039 0.6237 0.3224 +11660TIP3 H190372 3.761 3.374 15.757 -0.2796 1.7306 1.6523 +11660TIP3 H290373 3.844 3.432 15.645 0.1737 -1.1356 0.4033 +11661TIP3 OH290374 4.723 8.332 10.338 0.0256 0.0005 0.3166 +11661TIP3 H190375 4.661 8.314 10.408 0.1716 2.1449 1.0720 +11661TIP3 H290376 4.804 8.357 10.383 0.1006 1.4762 -0.5675 +11662TIP3 OH290377 7.501 10.723 11.058 -0.3488 -0.2743 -0.0411 +11662TIP3 H190378 7.552 10.790 11.103 -0.7259 -0.9872 1.5328 +11662TIP3 H290379 7.471 10.766 10.977 0.9041 0.8431 0.0503 +11663TIP3 OH290380 2.255 2.762 15.450 0.4426 0.4974 0.1846 +11663TIP3 H190381 2.342 2.743 15.485 0.5052 1.6178 0.6673 +11663TIP3 H290382 2.198 2.766 15.527 0.1288 0.6084 -0.0513 +11664TIP3 OH290383 0.127 6.302 13.189 0.0472 -0.2269 -0.7295 +11664TIP3 H190384 0.120 6.293 13.284 2.0780 2.4970 -0.2033 +11664TIP3 H290385 0.163 6.218 13.160 1.9007 -0.2484 1.3303 +11665TIP3 OH290386 9.197 4.020 12.837 -0.6498 0.1411 -0.0994 +11665TIP3 H190387 9.276 4.031 12.785 -0.4942 2.1853 0.4575 +11665TIP3 H290388 9.219 3.951 12.900 0.5743 0.4241 -0.1921 +11666TIP3 OH290389 10.775 9.420 11.456 -0.0385 0.8803 0.2708 +11666TIP3 H190390 10.719 9.479 11.507 -0.7155 1.3212 -0.9238 +11666TIP3 H290391 10.714 9.374 11.397 0.7711 0.8876 -0.6079 +11667TIP3 OH290392 6.459 9.590 13.471 0.6323 -0.1967 -0.0874 +11667TIP3 H190393 6.472 9.614 13.563 0.2579 0.7911 -0.2728 +11667TIP3 H290394 6.365 9.576 13.463 0.7462 -0.9044 -0.1793 +11668TIP3 OH290395 6.462 1.468 8.961 0.0925 -0.7657 -0.6800 +11668TIP3 H190396 6.509 1.525 9.022 0.8199 -2.9535 0.9264 +11668TIP3 H290397 6.490 1.380 8.984 -0.3015 -1.7929 -3.6263 +11669TIP3 OH290398 5.384 9.265 11.248 0.3407 -0.3592 -0.2094 +11669TIP3 H190399 5.391 9.171 11.233 -0.5104 -0.3048 -1.0152 +11669TIP3 H290400 5.462 9.302 11.205 -0.3940 -0.5210 -1.7622 +11670TIP3 OH290401 5.175 3.205 8.522 -0.4902 -0.9434 -0.0568 +11670TIP3 H190402 5.217 3.221 8.438 -2.5531 0.4926 -0.9100 +11670TIP3 H290403 5.221 3.261 8.584 -0.4388 -0.2486 -0.7208 +11671TIP3 OH290404 4.429 6.921 13.147 0.0210 -0.1500 0.0681 +11671TIP3 H190405 4.465 6.844 13.191 0.7230 0.7766 1.1867 +11671TIP3 H290406 4.469 6.995 13.192 -0.2654 0.8755 -1.2911 +11672TIP3 OH290407 4.027 1.588 10.633 0.3584 -0.3451 0.0850 +11672TIP3 H190408 3.938 1.554 10.618 0.1343 0.4893 -0.4997 +11672TIP3 H290409 4.081 1.542 10.569 0.2291 -0.3411 -0.0276 +11673TIP3 OH290410 0.225 0.695 9.679 0.3854 -0.6242 0.2159 +11673TIP3 H190411 0.258 0.687 9.769 0.9707 1.1274 0.2023 +11673TIP3 H290412 0.304 0.700 9.625 0.0566 -0.3055 -0.2451 +11674TIP3 OH290413 8.868 2.372 11.951 -0.7375 -0.3715 -0.5369 +11674TIP3 H190414 8.876 2.316 12.028 -0.5702 0.3510 -0.0226 +11674TIP3 H290415 8.951 2.420 11.948 -1.9214 1.8570 0.6234 +11675TIP3 OH290416 11.506 0.349 9.259 0.2563 0.4390 0.0497 +11675TIP3 H190417 11.465 0.263 9.274 -0.1915 0.4390 -1.0994 +11675TIP3 H290418 11.577 0.353 9.323 -0.7072 -0.1165 1.2137 +11676TIP3 OH290419 9.146 9.046 8.875 -0.2481 0.3931 0.3381 +11676TIP3 H190420 9.190 8.987 8.937 0.3308 -1.2224 -1.5159 +11676TIP3 H290421 9.054 9.046 8.903 -0.0540 -0.5112 1.0280 +11677TIP3 OH290422 3.509 5.573 11.800 0.3688 -0.7097 -0.5074 +11677TIP3 H190423 3.551 5.656 11.777 0.5629 -1.0433 -1.4304 +11677TIP3 H290424 3.476 5.586 11.888 1.1017 0.0785 -0.3349 +11678TIP3 OH290425 5.331 5.814 13.044 0.2185 0.7701 -0.2138 +11678TIP3 H190426 5.371 5.841 12.961 -0.8429 -0.0386 -1.0116 +11678TIP3 H290427 5.385 5.741 13.073 -0.1068 0.2890 -0.8049 +11679TIP3 OH290428 8.349 1.805 13.465 0.1956 0.0845 0.3361 +11679TIP3 H190429 8.284 1.743 13.498 -0.5111 0.8390 0.3736 +11679TIP3 H290430 8.388 1.761 13.389 0.0119 -0.5837 0.6241 +11680TIP3 OH290431 8.470 6.436 13.258 -0.0835 0.0409 0.3457 +11680TIP3 H190432 8.522 6.506 13.219 2.1302 -0.8003 1.6356 +11680TIP3 H290433 8.448 6.379 13.184 1.2215 0.1956 -0.1929 +11681TIP3 OH290434 1.109 1.366 13.021 0.2325 -0.3190 -0.6755 +11681TIP3 H190435 1.104 1.403 13.110 0.8498 0.7979 -1.0825 +11681TIP3 H290436 1.021 1.332 13.004 0.0286 -0.2908 0.2546 +11682TIP3 OH290437 8.472 8.375 16.208 0.4414 -0.2344 0.3852 +11682TIP3 H190438 8.504 8.457 16.246 1.1118 1.9459 -4.1828 +11682TIP3 H290439 8.549 8.319 16.204 0.1397 -0.9571 2.8549 +11683TIP3 OH290440 7.700 6.962 11.245 0.0621 0.3575 0.4078 +11683TIP3 H190441 7.774 7.022 11.248 0.6901 -0.3483 -0.5736 +11683TIP3 H290442 7.738 6.876 11.262 -0.7489 0.1423 1.2440 +11684TIP3 OH290443 2.184 9.600 13.151 -0.2429 0.3969 0.2955 +11684TIP3 H190444 2.123 9.542 13.105 0.7117 0.6843 -1.3998 +11684TIP3 H290445 2.266 9.550 13.154 0.6435 1.6553 -1.3456 +11685TIP3 OH290446 7.086 0.331 11.325 0.1908 -0.3575 -0.1506 +11685TIP3 H190447 7.062 0.361 11.237 -3.4270 -0.6367 0.5514 +11685TIP3 H290448 7.137 0.252 11.310 1.2826 0.6192 -1.9730 +11686TIP3 OH290449 6.310 11.150 12.517 -0.0747 -0.1009 -0.1146 +11686TIP3 H190450 6.361 11.223 12.555 0.5842 -1.8726 2.7058 +11686TIP3 H290451 6.232 11.192 12.482 0.2156 2.0060 1.5040 +11687TIP3 OH290452 0.662 9.641 12.756 -0.2387 0.5327 -0.1733 +11687TIP3 H190453 0.584 9.697 12.750 0.9467 2.5698 1.6581 +11687TIP3 H290454 0.661 9.609 12.846 -0.5225 -1.9964 -0.9968 +11688TIP3 OH290455 2.150 8.147 12.704 0.0622 -0.1425 0.0304 +11688TIP3 H190456 2.121 8.115 12.618 1.1020 0.8881 -0.7379 +11688TIP3 H290457 2.079 8.123 12.763 -0.5656 -1.1217 -1.0608 +11689TIP3 OH290458 6.853 9.829 12.345 0.6281 -0.0994 0.0822 +11689TIP3 H190459 6.863 9.906 12.289 -0.2181 0.2592 0.3986 +11689TIP3 H290460 6.935 9.780 12.334 0.5784 0.0899 -1.2560 +11690TIP3 OH290461 3.630 11.237 9.412 0.2969 -0.3512 -0.0987 +11690TIP3 H190462 3.618 11.329 9.391 1.1126 -0.0797 0.5660 +11690TIP3 H290463 3.714 11.214 9.372 0.6767 -0.4776 0.7515 +11691TIP3 OH290464 1.168 10.234 11.397 0.1189 0.0222 0.0034 +11691TIP3 H190465 1.085 10.281 11.403 -0.0158 -0.2565 0.3496 +11691TIP3 H290466 1.146 10.152 11.352 -0.0630 -0.6544 1.2752 +11692TIP3 OH290467 10.443 4.914 8.025 -0.1172 -0.2665 0.9140 +11692TIP3 H190468 10.426 4.896 7.933 -0.8917 -0.4816 1.0898 +11692TIP3 H290469 10.510 4.982 8.025 -0.7125 0.3405 0.1830 +11693TIP3 OH290470 4.390 10.085 11.774 -0.4035 0.1765 -0.3809 +11693TIP3 H190471 4.352 10.035 11.702 0.0317 1.1182 -1.3015 +11693TIP3 H290472 4.336 10.063 11.850 -0.8425 -0.8820 -0.9801 +11694TIP3 OH290473 1.886 6.606 8.705 -0.2557 -0.5829 -0.0828 +11694TIP3 H190474 1.947 6.533 8.702 0.9720 0.4455 -1.3143 +11694TIP3 H290475 1.836 6.600 8.624 0.6849 0.5960 -0.7814 +11695TIP3 OH290476 9.655 2.276 10.399 -0.2015 -0.1483 0.2460 +11695TIP3 H190477 9.658 2.265 10.494 -0.0152 -1.4987 0.1061 +11695TIP3 H290478 9.568 2.243 10.374 -0.1360 -0.0772 -0.0784 +11696TIP3 OH290479 10.801 3.533 8.268 0.0738 0.1415 0.2986 +11696TIP3 H190480 10.768 3.556 8.355 -1.8591 1.3548 -0.7072 +11696TIP3 H290481 10.847 3.449 8.282 -0.3680 0.1857 2.4215 +11697TIP3 OH290482 0.415 9.412 14.928 0.7864 0.1419 -0.3846 +11697TIP3 H190483 0.349 9.378 14.988 0.7407 0.5674 -0.1936 +11697TIP3 H290484 0.389 9.378 14.842 3.1233 -4.0361 0.2793 +11698TIP3 OH290485 10.556 6.278 12.664 -0.1214 -0.7018 -0.1118 +11698TIP3 H190486 10.475 6.329 12.666 0.4586 0.2433 0.2959 +11698TIP3 H290487 10.595 6.292 12.750 1.5968 0.7794 -1.0428 +11699TIP3 OH290488 9.084 7.071 13.949 -0.1387 0.5611 0.2641 +11699TIP3 H190489 9.179 7.057 13.954 -0.1145 0.4019 -0.5056 +11699TIP3 H290490 9.062 7.050 13.858 -1.3119 -1.8679 1.0446 +11700TIP3 OH290491 8.288 8.103 11.753 0.0011 -0.1063 0.8419 +11700TIP3 H190492 8.274 8.169 11.820 -1.1366 -0.9530 1.4747 +11700TIP3 H290493 8.213 8.043 11.762 0.0456 -0.4836 -0.8892 +11701TIP3 OH290494 11.017 2.332 10.702 -0.1025 -0.4718 0.5224 +11701TIP3 H190495 11.073 2.367 10.770 -0.2125 -2.3079 1.6360 +11701TIP3 H290496 10.970 2.408 10.667 -0.5574 0.4563 2.9740 +11702TIP3 OH290497 8.203 2.862 9.701 -0.0297 0.7611 0.1279 +11702TIP3 H190498 8.241 2.834 9.784 -0.1608 -1.3720 -0.4751 +11702TIP3 H290499 8.278 2.883 9.646 0.3479 -1.7880 -0.4911 +11703TIP3 OH290500 4.340 3.526 8.440 0.1695 -0.4741 0.3116 +11703TIP3 H190501 4.288 3.544 8.518 1.7458 0.7629 1.1186 +11703TIP3 H290502 4.400 3.456 8.467 1.9816 1.2061 0.8607 +11704TIP3 OH290503 9.644 11.427 9.470 -0.1690 -0.2008 -0.0428 +11704TIP3 H190504 9.628 11.348 9.521 0.3437 -1.4767 -1.7679 +11704TIP3 H290505 9.560 11.445 9.427 -0.2949 0.2319 0.3757 +11705TIP3 OH290506 2.689 7.421 8.773 -0.3164 -0.0769 -0.2429 +11705TIP3 H190507 2.681 7.509 8.808 0.4618 0.7544 -2.0066 +11705TIP3 H290508 2.774 7.390 8.804 -0.2045 0.1418 -0.3326 +11706TIP3 OH290509 3.993 10.471 14.145 0.9741 -0.2703 0.1945 +11706TIP3 H190510 4.036 10.482 14.060 -0.6347 -1.6133 -0.8598 +11706TIP3 H290511 3.903 10.500 14.131 0.6718 -0.5627 1.4149 +11707TIP3 OH290512 9.659 11.202 8.672 -0.3110 0.4111 0.1303 +11707TIP3 H190513 9.598 11.137 8.707 -0.2601 -0.1159 -0.7076 +11707TIP3 H290514 9.650 11.194 8.577 0.7221 0.6336 -0.0069 +11708TIP3 OH290515 4.593 1.633 14.528 0.3459 -0.1004 -0.2800 +11708TIP3 H190516 4.576 1.629 14.622 -0.1674 0.0152 -0.3633 +11708TIP3 H290517 4.519 1.586 14.488 -0.4526 1.4616 -0.7207 +11709TIP3 OH290518 5.637 7.083 10.307 -0.2468 -0.4247 0.1537 +11709TIP3 H190519 5.601 7.125 10.385 -0.4222 -0.2557 -0.0187 +11709TIP3 H290520 5.681 7.004 10.341 -3.2706 -2.2685 0.1123 +11710TIP3 OH290521 10.900 8.686 16.043 -0.1474 -0.1490 0.1951 +11710TIP3 H190522 10.821 8.738 16.027 -1.0124 -1.0008 1.4587 +11710TIP3 H290523 10.968 8.751 16.063 -1.1920 0.5513 1.7227 +11711TIP3 OH290524 10.184 5.567 15.741 0.3864 -0.4433 0.0644 +11711TIP3 H190525 10.262 5.520 15.710 -0.4470 -1.2332 -0.9358 +11711TIP3 H290526 10.146 5.508 15.806 -0.0207 -0.6158 -0.3277 +11712TIP3 OH290527 8.983 10.648 14.262 0.3021 0.2650 0.4475 +11712TIP3 H190528 8.968 10.652 14.356 -0.3781 0.0810 0.3532 +11712TIP3 H290529 8.981 10.554 14.242 3.2613 0.0373 0.6677 +11713TIP3 OH290530 0.715 0.439 8.715 -0.2004 -0.3582 0.2694 +11713TIP3 H190531 0.758 0.404 8.792 -0.5815 -0.0787 0.6109 +11713TIP3 H290532 0.784 0.441 8.648 0.0093 -1.0487 0.4552 +11714TIP3 OH290533 10.143 9.078 8.368 -0.9059 -0.2037 0.0727 +11714TIP3 H190534 10.103 9.040 8.290 0.4700 -3.0218 0.5884 +11714TIP3 H290535 10.237 9.071 8.352 -0.4959 3.3264 0.1870 +11715TIP3 OH290536 3.598 9.275 9.655 -0.0205 -0.4716 0.0580 +11715TIP3 H190537 3.508 9.249 9.674 -0.4863 -1.2194 -2.6373 +11715TIP3 H290538 3.604 9.270 9.559 2.9663 -0.7124 0.1657 +11716TIP3 OH290539 10.025 8.406 16.155 -0.2306 -0.3251 -0.0464 +11716TIP3 H190540 10.060 8.318 16.139 -0.4314 -0.5810 0.8626 +11716TIP3 H290541 9.989 8.401 16.243 -0.8958 0.4740 -0.2701 +11717TIP3 OH290542 8.942 3.368 10.075 0.1600 -0.2375 0.4753 +11717TIP3 H190543 8.891 3.323 10.007 0.3115 -0.5233 0.5476 +11717TIP3 H290544 9.000 3.427 10.027 -1.7369 1.7213 0.4571 +11718TIP3 OH290545 10.220 9.531 15.214 -0.1935 -0.4552 -0.2123 +11718TIP3 H190546 10.312 9.515 15.195 -0.3575 -0.9698 -0.5835 +11718TIP3 H290547 10.218 9.621 15.247 0.1573 0.4118 -2.3758 +11719TIP3 OH290548 10.216 9.094 12.018 0.9503 -0.3115 0.0105 +11719TIP3 H190549 10.158 9.081 11.944 0.4054 -1.0548 0.5487 +11719TIP3 H290550 10.302 9.110 11.979 1.2127 -3.1774 -0.8022 +11720TIP3 OH290551 4.983 0.053 8.524 -0.1483 0.2181 0.0450 +11720TIP3 H190552 5.070 0.091 8.516 -0.4559 1.5070 2.0364 +11720TIP3 H290553 4.994 -0.022 8.582 -0.3941 0.5623 0.5441 +11721TIP3 OH290554 11.206 0.781 10.769 0.5990 0.7367 0.5426 +11721TIP3 H190555 11.179 0.871 10.752 2.2679 1.2387 0.3455 +11721TIP3 H290556 11.235 0.781 10.860 2.4837 0.9466 -0.0058 +11722TIP3 OH290557 3.198 8.007 11.937 0.7060 0.2919 0.0723 +11722TIP3 H190558 3.132 8.026 11.871 -1.5661 -3.2052 1.0222 +11722TIP3 H290559 3.161 8.039 12.019 -0.3230 -2.2904 0.7208 +11723TIP3 OH290560 1.367 10.552 15.305 -0.1251 -0.1286 -0.2207 +11723TIP3 H190561 1.363 10.644 15.331 0.0238 -0.6027 1.6326 +11723TIP3 H290562 1.280 10.518 15.323 0.0897 -0.5651 0.0060 +11724TIP3 OH290563 9.962 6.948 11.234 0.3800 -0.1295 0.3839 +11724TIP3 H190564 9.873 6.966 11.265 -0.0086 -0.8413 -0.3014 +11724TIP3 H290565 9.986 6.866 11.276 0.5309 -0.1892 0.1831 +11725TIP3 OH290566 0.966 0.847 8.653 0.2682 0.1247 0.2988 +11725TIP3 H190567 1.019 0.768 8.641 -0.0690 0.0448 -0.7828 +11725TIP3 H290568 1.016 0.900 8.715 0.1122 -1.2676 1.6758 +11726TIP3 OH290569 9.796 5.637 14.904 -0.0190 -0.8181 0.8433 +11726TIP3 H190570 9.793 5.658 14.811 1.4678 -1.9745 0.4838 +11726TIP3 H290571 9.705 5.624 14.929 -0.5131 0.3747 -0.2167 +11727TIP3 OH290572 6.946 4.549 14.778 0.0531 0.0646 0.3459 +11727TIP3 H190573 6.887 4.622 14.797 1.3824 1.1215 0.6027 +11727TIP3 H290574 6.930 4.529 14.685 -1.1142 -0.0768 0.5688 +11728TIP3 OH290575 6.457 10.432 12.296 -0.0959 -0.0735 0.2381 +11728TIP3 H190576 6.451 10.346 12.337 3.5308 1.0872 3.8474 +11728TIP3 H290577 6.408 10.490 12.354 1.6910 0.9662 0.8045 +11729TIP3 OH290578 5.100 0.739 11.860 -0.3824 -0.7263 -0.6404 +11729TIP3 H190579 5.113 0.730 11.766 -0.5057 -1.0273 -0.6309 +11729TIP3 H290580 5.027 0.801 11.869 -2.1863 -2.6971 -0.8303 +11730TIP3 OH290581 5.067 2.735 14.510 -0.0833 -0.0761 0.4693 +11730TIP3 H190582 5.079 2.800 14.579 -1.8894 -1.6390 2.4074 +11730TIP3 H290583 5.010 2.778 14.446 1.4919 1.3477 -0.0395 +11731TIP3 OH290584 3.756 0.588 10.669 0.4917 -0.0940 0.0176 +11731TIP3 H190585 3.756 0.639 10.750 1.9141 -0.7119 0.4474 +11731TIP3 H290586 3.686 0.627 10.617 1.5916 2.4227 0.2420 +11732TIP3 OH290587 3.629 10.634 7.936 -0.1860 -0.2838 0.0406 +11732TIP3 H190588 3.685 10.708 7.917 -0.2337 0.7310 3.2497 +11732TIP3 H290589 3.554 10.645 7.878 0.0387 1.9376 0.0915 +11733TIP3 OH290590 11.113 2.068 9.753 -0.0117 -0.5132 0.2025 +11733TIP3 H190591 11.168 2.114 9.816 -0.2174 1.4386 -0.9522 +11733TIP3 H290592 11.050 2.134 9.724 -0.6010 -1.6548 -1.2251 +11734TIP3 OH290593 3.035 4.530 8.842 -0.2386 -0.1896 0.1698 +11734TIP3 H190594 2.996 4.603 8.793 0.2362 -0.1405 -0.1476 +11734TIP3 H290595 3.038 4.561 8.932 -1.7431 -0.5383 0.3710 +11735TIP3 OH290596 9.039 1.735 9.733 -0.5836 0.4513 0.0919 +11735TIP3 H190597 9.004 1.667 9.789 -0.8309 0.9030 0.4891 +11735TIP3 H290598 9.132 1.712 9.722 -1.0979 -1.1165 -1.5047 +11736TIP3 OH290599 0.805 8.449 8.576 0.3590 0.3063 0.2511 +11736TIP3 H190600 0.889 8.447 8.530 0.9811 1.5306 1.2694 +11736TIP3 H290601 0.826 8.420 8.665 -0.2720 0.7422 0.5437 +11737TIP3 OH290602 2.565 9.402 9.260 -0.3189 -0.4413 -0.1320 +11737TIP3 H190603 2.550 9.328 9.202 -1.1534 -0.2917 -0.1110 +11737TIP3 H290604 2.509 9.385 9.335 -0.9282 0.4856 -0.3713 +11738TIP3 OH290605 6.021 1.055 10.983 -0.3096 -0.5789 0.3492 +11738TIP3 H190606 6.024 1.135 11.036 3.0211 -0.9554 0.8903 +11738TIP3 H290607 6.038 0.985 11.045 0.7233 -1.3122 -0.7355 +11739TIP3 OH290608 10.827 10.456 11.019 -0.6022 -0.0521 -0.8328 +11739TIP3 H190609 10.769 10.393 10.974 0.9273 -0.9059 -1.6886 +11739TIP3 H290610 10.856 10.410 11.097 1.2538 -0.8405 -1.9269 +11740TIP3 OH290611 5.406 10.641 12.590 0.1458 0.2905 0.6270 +11740TIP3 H190612 5.399 10.723 12.639 0.0700 0.1183 0.9117 +11740TIP3 H290613 5.333 10.588 12.622 -0.4351 0.5037 -0.3159 +11741TIP3 OH290614 4.555 4.444 11.740 0.3703 0.2002 -0.0275 +11741TIP3 H190615 4.619 4.446 11.810 1.0808 -1.0843 -0.6086 +11741TIP3 H290616 4.523 4.534 11.734 0.5128 0.3989 1.7197 +11742TIP3 OH290617 0.448 1.133 11.384 -0.4651 0.0520 0.0893 +11742TIP3 H190618 0.397 1.062 11.345 -0.3233 -1.3159 2.2375 +11742TIP3 H290619 0.463 1.194 11.312 1.8461 -3.4201 -2.6914 +11743TIP3 OH290620 1.789 6.332 10.378 0.0824 -0.1343 0.3224 +11743TIP3 H190621 1.791 6.351 10.284 -1.5484 -1.9276 -0.1437 +11743TIP3 H290622 1.739 6.404 10.416 -0.6491 -0.2086 -0.4596 +11744TIP3 OH290623 4.323 8.344 13.173 0.4491 0.2558 -0.7994 +11744TIP3 H190624 4.337 8.384 13.259 0.8994 -1.6769 0.0997 +11744TIP3 H290625 4.256 8.398 13.132 0.9446 1.8329 0.3459 +11745TIP3 OH290626 0.892 5.635 9.919 -0.2125 -0.5238 -0.2434 +11745TIP3 H190627 0.953 5.708 9.925 0.0328 -0.7341 -0.2028 +11745TIP3 H290628 0.845 5.650 9.836 -0.3661 -0.1622 -0.0913 +11746TIP3 OH290629 9.020 8.468 13.589 -0.2839 0.2060 -0.7016 +11746TIP3 H190630 9.109 8.504 13.579 -0.4432 0.9830 0.5621 +11746TIP3 H290631 8.993 8.494 13.677 -0.8758 -2.0216 -0.1603 +11747TIP3 OH290632 1.929 4.119 15.547 -0.1304 0.1489 -0.8191 +11747TIP3 H190633 1.956 4.189 15.488 -0.5009 0.9121 -0.0957 +11747TIP3 H290634 1.859 4.074 15.499 0.2995 0.0848 -1.4030 +11748TIP3 OH290635 9.255 5.543 8.393 -0.1307 -0.0194 -0.4109 +11748TIP3 H190636 9.299 5.545 8.478 -0.5041 -0.6298 -0.2016 +11748TIP3 H290637 9.253 5.450 8.369 1.6978 0.2713 -1.9969 +11749TIP3 OH290638 0.299 3.449 14.892 0.1713 -0.8659 -0.1636 +11749TIP3 H190639 0.292 3.504 14.971 0.7050 0.0095 -0.6989 +11749TIP3 H290640 0.223 3.392 14.895 0.0316 -0.6463 0.8399 +11750TIP3 OH290641 9.991 10.051 13.641 0.0251 0.3038 0.6189 +11750TIP3 H190642 9.957 10.108 13.709 -0.4513 0.3716 0.3283 +11750TIP3 H290643 10.032 10.110 13.578 2.9363 0.0981 2.1551 +11751TIP3 OH290644 5.929 6.824 13.909 -0.2223 -0.6355 -0.2023 +11751TIP3 H190645 5.942 6.808 13.815 -0.7398 -1.6308 -0.1118 +11751TIP3 H290646 6.013 6.801 13.949 -0.1353 -0.6092 -0.3656 +11752TIP3 OH290647 2.651 9.614 11.218 0.6458 0.4752 -0.1520 +11752TIP3 H190648 2.637 9.708 11.230 -0.5452 0.2234 0.5476 +11752TIP3 H290649 2.631 9.598 11.126 1.8611 1.0680 -0.5305 +11753TIP3 OH290650 6.154 5.980 9.204 0.3951 -0.6893 0.2764 +11753TIP3 H190651 6.141 5.937 9.119 -0.1619 2.9320 -1.6762 +11753TIP3 H290652 6.246 6.006 9.204 0.0596 0.6038 0.0234 +11754TIP3 OH290653 8.417 10.561 12.598 0.2084 -0.5658 -0.1763 +11754TIP3 H190654 8.461 10.596 12.675 2.7425 -3.3757 -0.1932 +11754TIP3 H290655 8.352 10.500 12.633 -0.5085 0.1202 -0.2687 +11755TIP3 OH290656 2.229 7.981 12.097 0.6868 0.0207 -0.1711 +11755TIP3 H190657 2.283 8.048 12.139 1.0168 -0.7815 0.7299 +11755TIP3 H290658 2.286 7.944 12.029 1.3558 -0.8919 0.8408 +11756TIP3 OH290659 7.847 2.832 15.637 0.6088 0.1170 0.2487 +11756TIP3 H190660 7.787 2.821 15.564 -0.4286 0.2342 1.0591 +11756TIP3 H290661 7.793 2.817 15.715 1.0164 2.7701 1.1185 +11757TIP3 OH290662 9.588 1.141 9.526 0.4606 0.1648 -0.5489 +11757TIP3 H190663 9.545 1.170 9.446 0.1246 0.1730 -0.3701 +11757TIP3 H290664 9.567 1.047 9.532 -1.7988 0.6831 0.8992 +11758TIP3 OH290665 0.333 9.304 12.328 -0.1738 0.5599 -0.0833 +11758TIP3 H190666 0.339 9.305 12.423 -0.3553 0.0744 -0.0611 +11758TIP3 H290667 0.369 9.218 12.303 -0.6970 0.4306 -0.4066 +11759TIP3 OH290668 2.738 10.118 13.837 0.3458 0.0192 0.2272 +11759TIP3 H190669 2.645 10.119 13.813 0.3681 -1.8825 -0.1077 +11759TIP3 H290670 2.744 10.175 13.914 -0.3760 3.3174 -1.9308 +11760TIP3 OH290671 1.041 5.949 8.685 -0.3179 0.2498 -0.3904 +11760TIP3 H190672 1.112 5.887 8.701 -1.8436 -1.4949 0.1265 +11760TIP3 H290673 1.027 5.992 8.770 -0.5743 -0.2183 -0.1896 +11761TIP3 OH290674 2.202 5.202 13.938 0.2053 0.0783 -0.2543 +11761TIP3 H190675 2.174 5.125 13.889 -2.9156 1.4028 -0.7354 +11761TIP3 H290676 2.213 5.270 13.872 -0.5561 0.9454 0.4888 +11762TIP3 OH290677 10.652 11.203 12.817 -0.3800 0.0173 0.0652 +11762TIP3 H190678 10.667 11.296 12.830 -1.1527 0.5775 -2.4339 +11762TIP3 H290679 10.740 11.165 12.808 -0.0691 0.9644 -1.2602 +11763TIP3 OH290680 6.201 3.927 9.669 -0.1773 -0.1811 0.0630 +11763TIP3 H190681 6.170 3.866 9.736 1.9428 -0.6423 0.7217 +11763TIP3 H290682 6.297 3.926 9.679 0.0347 1.6560 -1.3272 +11764TIP3 OH290683 7.930 9.687 13.747 0.0130 0.0770 -0.0508 +11764TIP3 H190684 7.882 9.618 13.702 -0.4489 0.1738 0.2825 +11764TIP3 H290685 7.993 9.720 13.683 -0.5109 0.0921 -0.5593 +11765TIP3 OH290686 0.227 2.024 13.768 0.1181 0.0752 -0.9308 +11765TIP3 H190687 0.302 1.972 13.796 0.0879 1.0586 1.1838 +11765TIP3 H290688 0.230 2.022 13.672 1.4627 -1.8093 -0.8993 +11766TIP3 OH290689 1.802 6.030 8.931 -0.1892 0.1153 -0.0856 +11766TIP3 H190690 1.871 5.998 8.874 -0.8026 0.6843 -1.1778 +11766TIP3 H290691 1.769 5.952 8.975 -0.1475 -0.4378 -1.0090 +11767TIP3 OH290692 7.448 8.469 14.300 0.0349 -0.5050 -0.1526 +11767TIP3 H190693 7.526 8.522 14.314 0.1116 -0.9050 1.1307 +11767TIP3 H290694 7.456 8.398 14.365 -0.5411 -1.5307 -1.1683 +11768TIP3 OH290695 11.347 4.588 9.338 0.6150 0.1090 0.4937 +11768TIP3 H190696 11.368 4.681 9.338 0.2337 0.2017 1.2832 +11768TIP3 H290697 11.409 4.549 9.399 0.8199 -0.1740 0.1120 +11769TIP3 OH290698 4.237 2.676 8.632 -0.0397 -0.3253 0.5182 +11769TIP3 H190699 4.264 2.623 8.557 -0.9857 -0.5798 0.3535 +11769TIP3 H290700 4.211 2.613 8.698 1.2944 -0.1156 1.2752 +11770TIP3 OH290701 7.121 0.537 9.583 -0.2090 0.0856 -0.0897 +11770TIP3 H190702 7.105 0.630 9.564 0.3949 0.0256 -0.9448 +11770TIP3 H290703 7.111 0.530 9.678 2.4641 1.5918 0.4084 +11771TIP3 OH290704 2.357 6.636 14.962 0.0992 -0.1888 -0.2481 +11771TIP3 H190705 2.406 6.647 14.880 3.0367 -1.1642 1.2221 +11771TIP3 H290706 2.392 6.556 15.000 0.2702 1.1865 2.8197 +11772TIP3 OH290707 2.275 11.681 11.163 -0.5141 0.0096 -0.0677 +11772TIP3 H190708 2.250 11.772 11.153 1.3201 0.6808 0.9924 +11772TIP3 H290709 2.225 11.634 11.095 -2.3755 1.5916 0.1333 +11773TIP3 OH290710 10.298 5.978 11.732 0.0126 0.0595 -0.6143 +11773TIP3 H190711 10.272 5.923 11.659 -0.6445 0.5299 -0.7418 +11773TIP3 H290712 10.339 6.055 11.692 -0.4035 0.3470 -0.4900 +11774TIP3 OH290713 3.902 2.097 14.818 0.2678 -0.2489 0.2352 +11774TIP3 H190714 3.930 2.188 14.813 -1.8181 0.4049 -1.7691 +11774TIP3 H290715 3.983 2.047 14.826 1.6092 1.6980 -0.3862 +11775TIP3 OH290716 11.250 5.227 8.669 -0.6066 0.1615 -0.3330 +11775TIP3 H190717 11.256 5.300 8.606 -0.9232 -0.6492 -1.3285 +11775TIP3 H290718 11.280 5.265 8.751 -1.2842 1.5763 -0.6984 +11776TIP3 OH290719 1.284 9.023 10.070 0.0712 -0.3009 -0.1379 +11776TIP3 H190720 1.301 8.997 10.160 0.3332 -3.7376 -1.0588 +11776TIP3 H290721 1.360 8.994 10.021 -1.8995 -2.6624 -2.0797 +11777TIP3 OH290722 9.778 6.097 12.081 -0.1275 0.0736 0.0163 +11777TIP3 H190723 9.751 6.158 12.013 2.4571 1.6404 0.2568 +11777TIP3 H290724 9.760 6.142 12.163 -1.2463 -0.9202 0.3502 +11778TIP3 OH290725 10.346 9.679 13.615 0.7565 0.2052 -0.0271 +11778TIP3 H190726 10.330 9.624 13.692 0.1901 1.1460 0.5554 +11778TIP3 H290727 10.309 9.764 13.639 0.4170 0.4750 -1.4060 +11779TIP3 OH290728 7.608 7.947 15.171 0.1537 -0.3125 -0.4311 +11779TIP3 H190729 7.701 7.931 15.157 0.4862 1.0198 0.1702 +11779TIP3 H290730 7.605 8.017 15.236 -1.2768 -1.0406 0.3298 +11780TIP3 OH290731 1.240 0.531 11.892 -0.2598 -0.3129 -0.3823 +11780TIP3 H190732 1.313 0.593 11.888 -2.0030 1.8050 -3.3150 +11780TIP3 H290733 1.272 0.454 11.844 0.7430 -0.2983 0.2327 +11781TIP3 OH290734 9.494 3.882 8.896 -0.4767 0.1448 0.0052 +11781TIP3 H190735 9.533 3.968 8.910 -0.6798 -0.1533 2.8639 +11781TIP3 H290736 9.414 3.901 8.846 1.0622 1.1706 -2.2783 +11782TIP3 OH290737 4.166 10.875 11.300 0.2518 0.1680 -0.2465 +11782TIP3 H190738 4.207 10.800 11.343 -0.9254 -1.2539 -1.4868 +11782TIP3 H290739 4.177 10.948 11.362 0.1757 -1.3669 1.6581 +11783TIP3 OH290740 7.557 0.812 15.916 0.1365 0.3822 -0.1192 +11783TIP3 H190741 7.523 0.895 15.883 1.4704 1.5894 1.4185 +11783TIP3 H290742 7.518 0.803 16.002 0.7117 -0.1368 0.0922 +11784TIP3 OH290743 9.848 9.763 11.127 0.3866 -0.3595 -0.2628 +11784TIP3 H190744 9.890 9.691 11.175 1.2518 -0.8832 -1.7312 +11784TIP3 H290745 9.754 9.741 11.129 0.5491 -1.0629 0.0654 +11785TIP3 OH290746 0.303 0.794 7.949 0.1909 0.3488 0.2249 +11785TIP3 H190747 0.240 0.783 8.020 1.1224 0.0249 1.0185 +11785TIP3 H290748 0.328 0.705 7.925 0.7916 0.4821 0.3307 +11786TIP3 OH290749 0.117 9.597 8.972 -0.2119 0.2377 -0.2073 +11786TIP3 H190750 0.127 9.574 8.880 -0.8420 -0.0407 -0.2128 +11786TIP3 H290751 0.040 9.547 9.001 0.5624 -0.4563 0.7292 +11787TIP3 OH290752 5.326 9.633 15.739 0.8668 -0.3028 -0.4773 +11787TIP3 H190753 5.369 9.571 15.680 -2.0453 -3.5949 0.4481 +11787TIP3 H290754 5.344 9.599 15.827 0.5007 1.1368 0.1805 +11788TIP3 OH290755 2.286 5.211 13.292 -0.7497 -0.4996 -0.1614 +11788TIP3 H190756 2.223 5.192 13.362 1.2888 0.1609 1.9838 +11788TIP3 H290757 2.251 5.288 13.248 -1.6921 -0.4582 0.6217 +11789TIP3 OH290758 9.598 7.545 12.758 0.0819 0.1754 -0.1666 +11789TIP3 H190759 9.604 7.487 12.683 -2.8630 -0.5963 0.0516 +11789TIP3 H290760 9.535 7.612 12.731 0.5401 1.0783 0.9167 +11790TIP3 OH290761 5.748 8.949 15.265 -0.3357 -0.2617 0.3370 +11790TIP3 H190762 5.747 8.882 15.333 0.6932 -0.3408 0.2825 +11790TIP3 H290763 5.657 8.978 15.259 -0.6386 -1.0462 0.9552 +11791TIP3 OH290764 2.509 10.066 15.214 -0.5691 0.3243 0.0203 +11791TIP3 H190765 2.512 10.159 15.237 0.4423 0.2613 0.2029 +11791TIP3 H290766 2.430 10.057 15.161 -0.5525 1.3303 -0.2019 +11792TIP3 OH290767 4.886 3.739 15.753 -0.3882 0.0763 0.4540 +11792TIP3 H190768 4.812 3.759 15.696 -1.2378 0.8919 1.7836 +11792TIP3 H290769 4.948 3.811 15.739 -0.3612 0.0036 0.1938 +11793TIP3 OH290770 4.643 6.953 14.860 0.3032 -0.4081 0.3731 +11793TIP3 H190771 4.659 6.922 14.950 0.6571 1.0697 0.8534 +11793TIP3 H290772 4.728 6.989 14.833 -0.1067 0.1919 -0.1213 +11794TIP3 OH290773 4.989 0.284 15.497 0.1504 -0.0669 -0.4420 +11794TIP3 H190774 5.048 0.359 15.488 0.7914 -0.4289 0.5602 +11794TIP3 H290775 4.951 0.272 15.410 0.7979 0.7976 -0.8510 +11795TIP3 OH290776 10.427 2.169 14.751 -0.1961 -0.1477 0.0717 +11795TIP3 H190777 10.362 2.224 14.794 -1.5860 -1.3002 -0.4642 +11795TIP3 H290778 10.419 2.084 14.795 0.8728 -0.3474 -0.0908 +11796TIP3 OH290779 7.760 8.762 16.146 -0.5275 -0.5865 -0.3671 +11796TIP3 H190780 7.711 8.749 16.065 0.7357 -3.1842 -0.8243 +11796TIP3 H290781 7.849 8.784 16.118 -0.4670 0.1575 0.3680 +11797TIP3 OH290782 9.051 4.475 15.717 0.1828 0.5994 0.3110 +11797TIP3 H190783 9.034 4.528 15.795 -0.2181 0.3948 0.3611 +11797TIP3 H290784 9.138 4.503 15.688 1.0382 -0.4948 1.7659 +11798TIP3 OH290785 3.618 1.220 14.490 0.3823 -0.2209 0.6231 +11798TIP3 H190786 3.599 1.127 14.498 -0.7483 0.0312 1.1041 +11798TIP3 H290787 3.596 1.256 14.576 0.7834 0.4949 0.4347 +11799TIP3 OH290788 9.906 3.400 10.003 -0.7265 -0.4420 -0.5649 +11799TIP3 H190789 9.847 3.328 9.978 -0.4557 -0.3322 -1.5265 +11799TIP3 H290790 9.935 3.437 9.920 0.9684 -0.7009 -0.1159 +11800TIP3 OH290791 8.533 0.965 9.589 0.3024 0.0167 -0.4592 +11800TIP3 H190792 8.582 0.884 9.588 0.1469 -0.0760 -0.8318 +11800TIP3 H290793 8.559 1.009 9.670 1.2228 0.1124 -0.8038 +11801TIP3 OH290794 2.041 4.669 13.049 -0.2311 -0.3974 0.3855 +11801TIP3 H190795 2.035 4.645 13.141 -0.6528 1.0443 0.7550 +11801TIP3 H290796 1.954 4.702 13.027 0.1133 0.0721 -0.2916 +11802TIP3 OH290797 11.667 8.542 14.911 0.1010 -0.2112 0.4074 +11802TIP3 H190798 11.724 8.467 14.926 -0.0514 -0.7102 -1.2923 +11802TIP3 H290799 11.584 8.518 14.953 0.5169 -0.3323 1.1661 +11803TIP3 OH290800 6.391 8.202 15.583 -0.4725 -0.3636 -0.0772 +11803TIP3 H190801 6.309 8.178 15.539 -1.5520 1.7666 0.5936 +11803TIP3 H290802 6.431 8.267 15.526 -1.4394 1.7567 1.5053 +11804TIP3 OH290803 8.092 6.511 14.747 0.3058 0.3706 0.0665 +11804TIP3 H190804 8.108 6.445 14.679 0.7900 1.3047 -0.7432 +11804TIP3 H290805 8.112 6.466 14.829 1.0166 -0.3718 -0.5022 +11805TIP3 OH290806 2.829 0.526 10.282 0.3046 0.5334 -0.2376 +11805TIP3 H190807 2.850 0.600 10.338 -0.0916 0.3883 0.1029 +11805TIP3 H290808 2.886 0.537 10.206 0.2890 1.1524 -0.1633 +11806TIP3 OH290809 10.128 9.041 11.463 0.7031 0.2229 -0.1980 +11806TIP3 H190810 10.166 9.105 11.404 0.9712 1.2068 0.9972 +11806TIP3 H290811 10.192 9.032 11.534 0.0123 -0.2644 0.3869 +11807TIP3 OH290812 2.218 1.371 10.942 0.2227 -0.3389 -0.7936 +11807TIP3 H190813 2.213 1.389 11.036 -0.9996 -2.0056 -0.5127 +11807TIP3 H290814 2.176 1.447 10.902 2.2486 1.2324 -0.1633 +11808TIP3 OH290815 11.211 0.312 11.132 -0.3930 0.2203 -0.5132 +11808TIP3 H190816 11.229 0.323 11.225 -0.3723 -2.5203 -0.1109 +11808TIP3 H290817 11.135 0.368 11.116 -1.2745 -0.2822 1.5016 +11809TIP3 OH290818 1.747 3.856 14.429 0.6105 0.6486 -0.1024 +11809TIP3 H190819 1.758 3.922 14.360 0.4401 1.0397 0.2394 +11809TIP3 H290820 1.652 3.847 14.439 0.6102 -0.3157 -0.7683 +11810TIP3 OH290821 8.162 5.031 14.921 0.3569 -0.3572 0.2020 +11810TIP3 H190822 8.211 5.076 14.990 -1.1245 0.6719 0.6360 +11810TIP3 H290823 8.192 4.940 14.925 1.0588 -0.0835 1.4947 +11811TIP3 OH290824 2.271 3.572 7.820 0.2499 0.6958 0.0042 +11811TIP3 H190825 2.179 3.594 7.805 -0.8801 -1.8459 2.2369 +11811TIP3 H290826 2.317 3.656 7.819 -2.2160 2.1397 -0.3418 +11812TIP3 OH290827 2.611 4.680 14.628 -0.8551 -0.1420 -0.0651 +11812TIP3 H190828 2.536 4.628 14.656 -0.0513 -1.6926 -0.7068 +11812TIP3 H290829 2.582 4.771 14.638 -3.8260 -0.6106 -2.8129 +11813TIP3 OH290830 11.319 9.016 12.928 -0.2774 -0.7568 0.7786 +11813TIP3 H190831 11.346 8.934 12.969 -0.8185 -0.4261 1.8406 +11813TIP3 H290832 11.354 9.084 12.987 -1.8380 -0.2833 1.2157 +11814TIP3 OH290833 9.192 2.306 9.737 -1.0328 -0.0801 -0.2182 +11814TIP3 H190834 9.211 2.391 9.776 -2.9850 0.0504 0.5662 +11814TIP3 H290835 9.101 2.288 9.762 -0.7907 -2.2148 -0.7041 +11815TIP3 OH290836 11.355 4.226 13.655 0.4057 -0.1761 0.0260 +11815TIP3 H190837 11.298 4.295 13.689 0.1864 -0.3246 -0.0414 +11815TIP3 H290838 11.388 4.182 13.734 -0.9723 -1.2315 0.0429 +11816TIP3 OH290839 6.335 1.632 10.484 -0.6580 0.3235 -0.8176 +11816TIP3 H190840 6.295 1.555 10.524 1.1281 -0.9216 -1.3102 +11816TIP3 H290841 6.368 1.683 10.558 0.8818 -0.9772 -0.5493 +11817TIP3 OH290842 5.575 6.209 14.371 -0.0261 0.6688 0.0964 +11817TIP3 H190843 5.628 6.288 14.380 -0.1551 0.7873 -0.1725 +11817TIP3 H290844 5.512 6.230 14.303 -0.0678 0.3362 0.0304 +11818TIP3 OH290845 10.851 11.427 15.264 -0.2185 -0.8256 -0.2268 +11818TIP3 H190846 10.829 11.396 15.176 -1.3683 0.2298 -0.3339 +11818TIP3 H290847 10.914 11.363 15.297 -0.6369 -1.8651 -1.3833 +11819TIP3 OH290848 7.426 11.535 8.941 -0.5275 -0.1423 -0.1264 +11819TIP3 H190849 7.489 11.466 8.960 1.5978 1.5375 -0.6779 +11819TIP3 H290850 7.429 11.546 8.846 -3.2534 -1.3805 -0.4477 +11820TIP3 OH290851 11.659 4.888 12.110 -0.0590 -0.0297 -0.4651 +11820TIP3 H190852 11.675 4.824 12.180 -0.5467 1.6264 1.2665 +11820TIP3 H290853 11.743 4.898 12.066 0.6548 -0.0967 0.8229 +11821TIP3 OH290854 9.243 11.103 12.938 0.3794 0.6408 0.1747 +11821TIP3 H190855 9.187 11.037 12.898 -0.9424 2.5429 -1.2891 +11821TIP3 H290856 9.255 11.073 13.028 -0.5408 -1.3217 -0.3021 +11822TIP3 OH290857 0.879 7.868 15.308 0.1794 -0.2787 0.1719 +11822TIP3 H190858 0.805 7.809 15.316 0.7872 -1.1986 -0.7675 +11822TIP3 H290859 0.956 7.812 15.316 0.7934 -0.0389 -2.8917 +11823TIP3 OH290860 2.437 2.840 14.338 0.2587 0.4564 0.8042 +11823TIP3 H190861 2.470 2.804 14.256 2.0116 -0.4523 1.8389 +11823TIP3 H290862 2.398 2.765 14.383 0.5470 0.6405 1.3727 +11824TIP3 OH290863 5.474 6.496 12.363 -0.0941 0.0383 -0.0706 +11824TIP3 H190864 5.531 6.421 12.345 1.7936 1.4300 -0.2656 +11824TIP3 H290865 5.512 6.536 12.441 -0.1270 1.5926 -0.8013 +11825TIP3 OH290866 2.729 8.029 13.012 0.5062 0.4800 -0.7248 +11825TIP3 H190867 2.659 7.964 13.018 0.5428 0.3130 -1.8559 +11825TIP3 H290868 2.685 8.113 13.009 0.3338 0.3612 -1.6815 +11826TIP3 OH290869 9.480 11.468 13.447 0.3093 0.1681 -0.3667 +11826TIP3 H190870 9.475 11.549 13.396 -1.4676 2.6661 3.2635 +11826TIP3 H290871 9.389 11.449 13.470 0.9978 -0.3352 2.2883 +11827TIP3 OH290872 9.869 7.580 8.980 0.1572 0.2743 0.0756 +11827TIP3 H190873 9.942 7.578 8.919 0.1998 -1.9514 0.1189 +11827TIP3 H290874 9.861 7.672 9.006 0.8667 1.0867 -2.3626 +11828TIP3 OH290875 4.906 6.052 10.866 -0.1434 0.5504 0.6087 +11828TIP3 H190876 4.839 6.107 10.826 0.2825 0.5982 -0.0590 +11828TIP3 H290877 4.865 5.966 10.874 0.4775 -0.1142 -2.1506 +11829TIP3 OH290878 9.172 2.323 11.944 -0.6132 -0.5381 0.4213 +11829TIP3 H190879 9.186 2.243 11.995 2.3874 0.5886 1.5703 +11829TIP3 H290880 9.241 2.321 11.877 -1.0407 0.6839 -0.0798 +11830TIP3 OH290881 10.967 4.343 14.804 0.0198 -0.3454 -0.2920 +11830TIP3 H190882 11.043 4.294 14.834 -0.3756 -0.3555 0.7318 +11830TIP3 H290883 10.892 4.294 14.837 -0.3932 0.7577 0.4785 +11831TIP3 OH290884 6.408 7.127 10.967 -0.2625 0.5939 0.0944 +11831TIP3 H190885 6.411 7.206 10.914 -0.7343 0.1305 -0.6542 +11831TIP3 H290886 6.395 7.158 11.056 1.3032 1.4258 0.0632 +11832TIP3 OH290887 6.608 3.814 16.029 -0.4734 0.2366 0.3434 +11832TIP3 H190888 6.696 3.850 16.031 -0.9288 1.5830 -1.6601 +11832TIP3 H290889 6.604 3.756 16.105 1.7487 1.0143 1.1111 +11833TIP3 OH290890 7.213 7.536 11.230 0.0671 0.0291 -0.1745 +11833TIP3 H190891 7.196 7.628 11.252 2.0945 0.2264 0.7918 +11833TIP3 H290892 7.305 7.535 11.202 0.0064 -1.6620 -0.3856 +11834TIP3 OH290893 6.522 10.654 14.533 0.2194 -0.3551 -0.1227 +11834TIP3 H190894 6.581 10.729 14.543 0.7003 -0.4728 -1.7991 +11834TIP3 H290895 6.450 10.686 14.479 1.3645 -1.5210 -2.4852 +11835TIP3 OH290896 7.035 6.262 9.992 -0.3223 0.6681 0.0264 +11835TIP3 H190897 7.097 6.299 10.054 0.3280 2.6614 -1.6719 +11835TIP3 H290898 6.958 6.317 9.999 -1.3950 -0.9025 1.0872 +11836TIP3 OH290899 7.239 10.163 8.792 0.6433 0.5821 -0.2262 +11836TIP3 H190900 7.245 10.258 8.802 2.4377 0.4844 -0.0902 +11836TIP3 H290901 7.153 10.141 8.829 -0.0136 2.1809 -0.6878 +11837TIP3 OH290902 2.777 10.066 7.353 -0.4326 -0.3503 0.4628 +11837TIP3 H190903 2.751 10.042 7.263 -0.5303 2.4444 -0.3363 +11837TIP3 H290904 2.836 9.996 7.380 1.0274 -0.4218 -2.4820 +11838TIP3 OH290905 11.274 9.717 10.877 0.1349 0.1049 -0.0986 +11838TIP3 H190906 11.362 9.680 10.889 0.1908 0.6114 1.2170 +11838TIP3 H290907 11.263 9.723 10.782 1.2743 -0.5517 -0.2841 +11839TIP3 OH290908 4.844 11.668 12.696 0.0251 0.0153 0.6492 +11839TIP3 H190909 4.925 11.711 12.724 0.6636 -1.0469 0.4995 +11839TIP3 H290910 4.873 11.597 12.639 -1.1033 0.4804 -0.5566 +11840TIP3 OH290911 1.830 8.718 12.233 0.1938 0.2431 0.0830 +11840TIP3 H190912 1.869 8.805 12.221 0.6031 -0.0941 -1.0510 +11840TIP3 H290913 1.738 8.730 12.211 0.8508 -0.3098 -3.6690 +11841TIP3 OH290914 2.535 11.289 9.329 0.1400 -0.1073 0.0077 +11841TIP3 H190915 2.604 11.350 9.300 -0.2130 1.1219 1.6708 +11841TIP3 H290916 2.454 11.330 9.300 0.0201 -1.6294 -2.0769 +11842TIP3 OH290917 4.607 3.581 11.662 0.4388 -0.1897 0.2998 +11842TIP3 H190918 4.669 3.556 11.593 -0.4190 1.6945 -1.2154 +11842TIP3 H290919 4.525 3.599 11.616 -0.1512 1.1906 1.7972 +11843TIP3 OH290920 10.902 10.238 10.412 0.6815 1.2502 -0.0760 +11843TIP3 H190921 10.884 10.285 10.331 2.3727 1.5847 -0.2919 +11843TIP3 H290922 10.849 10.159 10.406 1.2311 0.9759 -1.7994 +11844TIP3 OH290923 11.424 0.883 9.385 0.5312 0.2675 0.1927 +11844TIP3 H190924 11.426 0.789 9.404 2.2883 0.4527 1.2127 +11844TIP3 H290925 11.451 0.890 9.294 1.2129 -0.1892 0.3516 +11845TIP3 OH290926 4.938 8.184 7.436 0.2816 -0.7981 0.4731 +11845TIP3 H190927 4.871 8.248 7.411 0.3500 -0.1766 1.7791 +11845TIP3 H290928 4.997 8.181 7.360 0.5587 1.1035 0.5560 +11846TIP3 OH290929 2.947 9.710 10.864 0.1550 -0.2425 0.5543 +11846TIP3 H190930 2.986 9.754 10.940 -0.0763 0.3315 0.3436 +11846TIP3 H290931 3.022 9.671 10.818 0.3687 -0.0427 0.7267 +11847TIP3 OH290932 8.840 3.520 11.691 0.1461 0.0666 -0.1219 +11847TIP3 H190933 8.897 3.445 11.706 0.1537 -0.1168 -1.0193 +11847TIP3 H290934 8.859 3.580 11.764 2.1063 0.3965 -0.8346 +11848TIP3 OH290935 11.095 10.042 10.096 0.1139 0.3379 0.0465 +11848TIP3 H190936 11.094 10.010 10.187 1.8850 -1.9584 -0.6533 +11848TIP3 H290937 11.066 9.967 10.044 2.6670 0.3512 -1.5460 +11849TIP3 OH290938 1.766 11.130 12.495 0.6441 0.4060 -0.2202 +11849TIP3 H190939 1.773 11.203 12.434 -0.2074 2.0727 1.5778 +11849TIP3 H290940 1.769 11.170 12.581 1.3809 -1.8245 0.8762 +11850TIP3 OH290941 11.476 7.116 8.387 0.1660 0.3583 0.4728 +11850TIP3 H190942 11.459 7.043 8.328 0.5595 -0.6775 1.5955 +11850TIP3 H290943 11.538 7.081 8.451 -0.2187 1.4591 1.4776 +11851TIP3 OH290944 6.917 5.113 14.362 0.2201 -0.1672 0.2801 +11851TIP3 H190945 6.937 5.132 14.454 0.2607 -0.5008 0.3400 +11851TIP3 H290946 6.850 5.177 14.339 1.0740 0.7166 0.1865 +11852TIP3 OH290947 7.658 2.498 15.650 0.3888 0.2838 -0.4710 +11852TIP3 H190948 7.612 2.428 15.602 0.5400 0.2777 -0.6081 +11852TIP3 H290949 7.751 2.473 15.645 0.6000 1.2536 -1.7712 +11853TIP3 OH290950 6.939 10.275 12.021 0.2025 -0.5556 0.0529 +11853TIP3 H190951 6.923 10.360 12.062 -1.3094 -0.9457 0.3257 +11853TIP3 H290952 6.921 10.290 11.928 0.8501 -0.3731 -0.0525 +11854TIP3 OH290953 10.641 2.466 9.575 -0.1284 0.0232 -0.2952 +11854TIP3 H190954 10.623 2.495 9.486 -1.8644 2.2203 0.6818 +11854TIP3 H290955 10.734 2.443 9.575 0.0348 0.5299 -2.4977 +11855TIP3 OH290956 1.465 9.816 12.490 -0.8025 0.7247 -0.4369 +11855TIP3 H190957 1.390 9.790 12.436 1.2861 -0.6896 -2.8934 +11855TIP3 H290958 1.467 9.912 12.485 -1.3950 0.6804 -1.8612 +11856TIP3 OH290959 2.366 9.333 8.424 -0.1934 0.3533 0.4895 +11856TIP3 H190960 2.277 9.306 8.403 -0.2113 0.0997 0.8936 +11856TIP3 H290961 2.402 9.361 8.340 -0.5205 0.0748 0.2520 +11857TIP3 OH290962 10.110 10.867 11.182 -0.1210 -0.6486 0.0180 +11857TIP3 H190963 10.123 10.959 11.157 0.6009 -0.7877 -0.1357 +11857TIP3 H290964 10.103 10.870 11.277 2.8646 -0.7173 0.3416 +11858TIP3 OH290965 3.800 9.891 11.239 -0.3621 0.3096 -0.4227 +11858TIP3 H190966 3.722 9.944 11.254 -1.5328 -1.6655 0.9417 +11858TIP3 H290967 3.766 9.809 11.203 1.0235 -0.7804 0.6752 +11859TIP3 OH290968 4.103 9.752 7.274 0.3488 -0.1951 0.0762 +11859TIP3 H190969 4.193 9.783 7.267 0.5825 -1.1483 -3.7112 +11859TIP3 H290970 4.053 9.814 7.221 -0.1902 -2.5580 -2.4121 +11860TIP3 OH290971 3.827 0.011 9.130 -0.6778 0.5475 0.1104 +11860TIP3 H190972 3.901 0.044 9.080 -0.1345 0.3815 0.7924 +11860TIP3 H290973 3.758 -0.003 9.065 -0.1101 0.6889 -0.5289 +11861TIP3 OH290974 5.066 3.829 13.082 -0.3489 0.6581 -0.5765 +11861TIP3 H190975 5.126 3.803 13.152 1.2589 1.4978 -1.5821 +11861TIP3 H290976 5.032 3.914 13.109 -0.8832 0.3165 -0.1475 +11862TIP3 OH290977 5.812 2.284 11.281 0.3233 -0.0851 0.2637 +11862TIP3 H190978 5.824 2.305 11.374 -0.5153 0.4794 0.2515 +11862TIP3 H290979 5.862 2.203 11.269 1.3606 0.4158 0.9479 +11863TIP3 OH290980 1.451 11.459 7.668 -0.4806 0.4461 -0.2051 +11863TIP3 H190981 1.480 11.422 7.585 0.2033 0.8753 -0.1591 +11863TIP3 H290982 1.519 11.521 7.693 -1.7275 1.9645 -0.4270 +11864TIP3 OH290983 7.000 2.004 10.647 0.1784 -0.1210 0.3765 +11864TIP3 H190984 7.036 2.092 10.632 0.5411 0.2207 2.8348 +11864TIP3 H290985 6.991 1.967 10.559 0.3962 2.2087 -0.7195 +11865TIP3 OH290986 8.583 4.980 15.060 -0.3742 0.1515 -0.6254 +11865TIP3 H190987 8.674 4.951 15.067 -0.2192 0.6043 -0.7236 +11865TIP3 H290988 8.584 5.046 14.990 -1.3040 -1.9832 -2.7854 +11866TIP3 OH290989 7.464 9.367 10.400 0.2270 0.1504 -0.3066 +11866TIP3 H190990 7.501 9.314 10.471 0.6147 0.8925 0.0638 +11866TIP3 H290991 7.510 9.451 10.406 -1.1295 0.9225 -0.1775 +11867TIP3 OH290992 6.346 8.108 10.217 0.6260 -0.3807 0.2790 +11867TIP3 H190993 6.409 8.036 10.217 -0.5462 -1.4468 0.1139 +11867TIP3 H290994 6.275 8.077 10.273 -0.2773 0.3156 -0.4538 +11868TIP3 OH290995 6.616 4.890 12.527 -0.5711 -0.4345 -0.1610 +11868TIP3 H190996 6.577 4.976 12.510 -0.4393 -0.2786 0.3059 +11868TIP3 H290997 6.606 4.842 12.444 0.2025 0.3581 -0.7363 +11869TIP3 OH290998 2.636 6.441 9.719 0.1625 0.4501 -0.3108 +11869TIP3 H190999 2.672 6.434 9.631 0.4980 -0.3074 -0.1211 +11869TIP3 H291000 2.642 6.534 9.741 -0.4545 0.7420 -1.3034 +11870TIP3 OH291001 3.949 7.224 14.363 -0.0257 0.1239 0.2903 +11870TIP3 H191002 3.949 7.287 14.290 -0.7660 -0.6903 -0.4460 +11870TIP3 H291003 4.042 7.210 14.382 0.2078 -0.0722 -0.8896 +11871TIP3 OH291004 9.417 8.507 13.632 -0.1459 -0.0205 0.2749 +11871TIP3 H191005 9.391 8.579 13.689 0.2459 -0.6920 1.3203 +11871TIP3 H291006 9.481 8.457 13.683 3.9241 1.9387 -2.3561 +11872TIP3 OH291007 10.842 5.848 11.806 1.0925 -0.2971 0.1299 +11872TIP3 H191008 10.857 5.757 11.833 -0.9438 -0.9770 -0.8718 +11872TIP3 H291009 10.893 5.858 11.726 -0.0038 -1.1328 -0.7064 +11873TIP3 OH291010 2.373 4.490 11.114 -0.2213 0.2341 -0.2074 +11873TIP3 H191011 2.298 4.512 11.059 0.0982 2.1564 0.0688 +11873TIP3 H291012 2.353 4.530 11.199 1.0393 0.6475 -0.0875 +11874TIP3 OH291013 5.270 8.647 14.220 0.2891 0.3199 -0.2933 +11874TIP3 H191014 5.200 8.602 14.174 -0.7520 0.4577 1.0942 +11874TIP3 H291015 5.234 8.732 14.243 1.7550 1.3681 -1.6363 +11875TIP3 OH291016 11.219 6.923 8.476 -0.3371 -0.0344 -0.1921 +11875TIP3 H191017 11.136 6.904 8.520 -0.6208 -0.1257 -0.7562 +11875TIP3 H291018 11.244 6.839 8.438 -0.2135 0.1008 -0.4061 +11876TIP3 OH291019 3.134 11.183 14.429 -0.7795 -0.0076 -0.6325 +11876TIP3 H191020 3.133 11.108 14.488 0.9922 -0.5931 -1.2604 +11876TIP3 H291021 3.208 11.236 14.459 -1.0122 0.6473 -1.1891 +11877TIP3 OH291022 5.135 5.977 13.106 -0.3663 0.2564 -0.2138 +11877TIP3 H191023 5.194 5.912 13.068 -0.5718 -0.6777 1.0098 +11877TIP3 H291024 5.049 5.936 13.104 -0.6311 0.7909 -0.1204 +11878TIP3 OH291025 3.253 11.476 10.937 -0.2120 0.0679 0.2048 +11878TIP3 H191026 3.236 11.518 11.021 -0.0853 -0.4075 0.4719 +11878TIP3 H291027 3.329 11.421 10.953 -0.6847 -0.6514 -0.0066 +11879TIP3 OH291028 7.458 2.027 8.582 -0.2754 0.1870 0.2365 +11879TIP3 H191029 7.365 2.016 8.602 0.0862 -1.6034 1.2480 +11879TIP3 H291030 7.467 2.001 8.490 -0.8470 0.8823 -0.0181 +11880TIP3 OH291031 9.652 11.031 11.742 0.0341 0.2032 -0.1672 +11880TIP3 H191032 9.697 10.959 11.698 0.8125 -0.1957 1.2205 +11880TIP3 H291033 9.581 10.988 11.791 1.4669 0.0881 1.9589 +11881TIP3 OH291034 6.738 10.317 15.698 0.2298 -0.3632 0.5995 +11881TIP3 H191035 6.656 10.356 15.730 0.8369 -0.4858 2.4461 +11881TIP3 H291036 6.788 10.300 15.777 1.4179 -1.7212 -0.3920 +11882TIP3 OH291037 10.300 0.997 14.746 -0.1560 0.0998 -0.3564 +11882TIP3 H191038 10.273 1.069 14.688 -0.2488 -0.2568 -0.7647 +11882TIP3 H291039 10.235 0.998 14.816 0.5881 1.2384 0.3502 +11883TIP3 OH291040 1.690 10.105 9.406 -0.5423 -0.0777 0.4419 +11883TIP3 H191041 1.721 10.020 9.373 -0.3706 -0.9778 2.7721 +11883TIP3 H291042 1.767 10.144 9.447 -0.8657 0.8026 0.2298 +11884TIP3 OH291043 0.734 4.326 12.729 -0.5136 0.1636 0.5135 +11884TIP3 H191044 0.704 4.392 12.791 -1.4088 1.7403 -1.5107 +11884TIP3 H291045 0.789 4.374 12.667 -1.2883 -0.9378 -1.0931 +11885TIP3 OH291046 9.540 9.156 9.658 0.3313 -0.4735 -0.0332 +11885TIP3 H191047 9.516 9.067 9.682 1.4760 -1.0607 -0.9749 +11885TIP3 H291048 9.583 9.147 9.574 1.9729 0.7611 0.6310 +11886TIP3 OH291049 2.038 7.507 14.324 -0.0948 -0.0259 0.2500 +11886TIP3 H191050 1.989 7.583 14.356 -0.9103 -0.2406 -0.4580 +11886TIP3 H291051 1.988 7.432 14.355 -0.8235 -0.2387 -1.3706 +11887TIP3 OH291052 11.370 2.905 10.057 -0.0895 -0.4332 0.0386 +11887TIP3 H191053 11.330 2.844 9.995 -1.6693 -0.9057 1.4329 +11887TIP3 H291054 11.464 2.894 10.045 -0.3510 -2.0364 -0.7887 +11888TIP3 OH291055 0.502 3.893 14.184 -0.2594 0.2327 0.0686 +11888TIP3 H191056 0.528 3.963 14.244 -0.6025 0.7931 -0.4152 +11888TIP3 H291057 0.519 3.812 14.231 0.9125 0.6190 0.3458 +11889TIP3 OH291058 9.143 0.071 10.947 0.0352 -0.1193 -0.4248 +11889TIP3 H191059 9.083 -0.003 10.948 1.3928 -1.2572 -0.4998 +11889TIP3 H291060 9.216 0.044 11.002 1.2434 0.5734 -1.6385 +11890TIP3 OH291061 3.636 9.891 9.773 0.0476 -0.0312 -0.2712 +11890TIP3 H191062 3.677 9.920 9.854 -1.0953 0.9749 -0.0214 +11890TIP3 H291063 3.570 9.828 9.801 -1.0857 1.1088 -0.2744 +11891TIP3 OH291064 9.509 1.365 11.058 -0.2987 -0.0556 0.0405 +11891TIP3 H191065 9.538 1.438 11.112 -0.9581 1.6369 -1.7543 +11891TIP3 H291066 9.448 1.317 11.113 -2.1549 2.4743 0.3920 +11892TIP3 OH291067 8.597 5.207 12.970 0.0811 -0.2572 0.8950 +11892TIP3 H191068 8.546 5.230 13.048 -2.0638 1.5452 -0.8987 +11892TIP3 H291069 8.538 5.151 12.919 1.2111 -0.9084 0.2794 +11893TIP3 OH291070 5.706 3.848 13.808 0.4062 -0.7627 0.4502 +11893TIP3 H191071 5.631 3.827 13.753 -0.4115 2.8922 -0.0851 +11893TIP3 H291072 5.669 3.868 13.894 0.8231 0.1522 0.4330 +11894TIP3 OH291073 9.247 1.689 14.571 -0.4241 0.5997 -0.1219 +11894TIP3 H191074 9.274 1.779 14.555 1.9436 -0.3566 -2.3410 +11894TIP3 H291075 9.314 1.654 14.630 -0.2423 -0.1813 -0.7683 +11895TIP3 OH291076 7.759 3.081 8.743 0.4262 0.1467 0.3110 +11895TIP3 H191077 7.701 3.133 8.799 -0.8746 0.5282 -1.3254 +11895TIP3 H291078 7.829 3.141 8.720 0.3205 0.3632 0.5386 +11896TIP3 OH291079 1.772 7.273 10.758 -0.0057 0.3146 -0.3697 +11896TIP3 H191080 1.867 7.279 10.768 0.1463 0.3766 -1.7163 +11896TIP3 H291081 1.743 7.362 10.740 -0.6365 0.7111 2.1694 +11897TIP3 OH291082 2.184 1.865 10.500 0.2546 0.0980 -0.1125 +11897TIP3 H191083 2.139 1.854 10.416 -1.4321 -2.7389 1.0246 +11897TIP3 H291084 2.142 1.942 10.540 -0.0126 0.5197 -1.1703 +11898TIP3 OH291085 9.094 10.886 10.879 -0.1905 -0.3866 -0.2909 +11898TIP3 H191086 9.189 10.873 10.873 0.0771 0.8316 0.9555 +11898TIP3 H291087 9.057 10.807 10.840 1.3394 -1.6616 0.7155 +11899TIP3 OH291088 10.922 7.541 13.590 0.2150 0.1066 -0.3936 +11899TIP3 H191089 10.911 7.552 13.496 -1.9850 2.5081 0.0126 +11899TIP3 H291090 10.989 7.606 13.614 0.8321 -0.5561 -0.3064 +11900TIP3 OH291091 2.883 0.917 11.100 0.9308 0.6778 -0.6029 +11900TIP3 H191092 2.843 0.871 11.173 -0.6610 1.4909 -0.9269 +11900TIP3 H291093 2.957 0.862 11.074 -1.1460 -2.0112 -1.2935 +11901TIP3 OH291094 1.087 8.579 13.553 0.4511 0.7686 -0.5139 +11901TIP3 H191095 1.131 8.495 13.560 -1.1615 -0.1861 -1.2682 +11901TIP3 H291096 1.119 8.616 13.470 0.7051 0.6279 -0.4790 +11902TIP3 OH291097 4.771 10.863 10.810 -0.2803 -0.6866 0.3372 +11902TIP3 H191098 4.735 10.860 10.898 -0.1791 -0.4305 0.3859 +11902TIP3 H291099 4.840 10.929 10.814 -1.6082 0.8321 -0.4268 +11903TIP3 OH291100 11.228 11.451 7.950 0.1700 0.1091 -0.1071 +11903TIP3 H191101 11.139 11.454 7.915 0.6733 -0.1854 -1.4891 +11903TIP3 H291102 11.279 11.411 7.881 1.2521 -0.4392 0.9770 +11904TIP3 OH291103 1.081 2.241 8.702 -0.3867 0.7769 -0.3544 +11904TIP3 H191104 1.146 2.174 8.722 -1.3360 0.3062 1.3395 +11904TIP3 H291105 1.009 2.193 8.661 -0.7813 0.8557 0.2359 +11905TIP3 OH291106 8.319 5.108 12.191 -0.3255 0.3513 0.8509 +11905TIP3 H191107 8.239 5.081 12.146 0.5285 0.5700 -0.8940 +11905TIP3 H291108 8.325 5.202 12.175 1.2334 0.0347 -0.7433 +11906TIP3 OH291109 11.568 2.417 14.670 -0.1342 0.1017 0.1532 +11906TIP3 H191110 11.593 2.506 14.646 0.2997 -0.3159 -1.0057 +11906TIP3 H291111 11.481 2.405 14.631 -0.0162 -0.1152 -0.0471 +11907TIP3 OH291112 2.887 7.424 12.215 0.2561 -0.4314 -0.6813 +11907TIP3 H191113 2.890 7.464 12.128 0.9483 -0.1614 -0.5426 +11907TIP3 H291114 2.979 7.410 12.238 0.1076 0.0111 0.2410 +11908TIP3 OH291115 6.148 3.413 8.597 0.3217 -0.4014 -0.1319 +11908TIP3 H191116 6.178 3.499 8.566 3.0436 -0.9833 0.5923 +11908TIP3 H291117 6.130 3.364 8.517 0.5266 0.2627 -0.5940 +11909TIP3 OH291118 0.184 8.117 10.949 -0.5675 0.2734 -0.5776 +11909TIP3 H191119 0.180 8.043 11.010 2.8914 0.3182 -0.0815 +11909TIP3 H291120 0.146 8.083 10.868 -1.3392 -1.2016 0.3483 +11910TIP3 OH291121 10.892 2.297 14.815 -0.1910 0.3393 0.0792 +11910TIP3 H191122 10.952 2.223 14.824 2.0930 2.1283 0.4849 +11910TIP3 H291123 10.858 2.289 14.725 0.6131 -0.7573 -0.1565 +11911TIP3 OH291124 2.741 5.572 7.878 -0.2495 0.3695 0.5336 +11911TIP3 H191125 2.799 5.533 7.812 1.3414 -0.5754 2.3858 +11911TIP3 H291126 2.771 5.663 7.884 -0.4832 0.4959 -0.1148 +11912TIP3 OH291127 9.040 2.910 14.202 -0.0705 1.2335 0.2197 +11912TIP3 H191128 9.109 2.845 14.211 -1.2211 0.1888 2.1908 +11912TIP3 H291129 9.083 2.986 14.163 2.0541 0.4571 0.9300 +11913TIP3 OH291130 3.629 9.805 14.597 0.0740 0.7100 0.0591 +11913TIP3 H191131 3.717 9.773 14.616 0.2349 0.7515 -0.5767 +11913TIP3 H291132 3.639 9.858 14.518 -0.3229 1.7045 0.6567 +11914TIP3 OH291133 5.546 10.432 9.772 -0.2505 -0.1001 0.0265 +11914TIP3 H191134 5.618 10.494 9.781 0.4249 -0.8103 -0.3573 +11914TIP3 H291135 5.569 10.361 9.833 0.4292 -1.2894 -1.5480 +11915TIP3 OH291136 2.114 7.261 9.162 0.4556 -0.4376 -0.6406 +11915TIP3 H191137 2.056 7.185 9.152 -2.0166 0.8535 2.3707 +11915TIP3 H291138 2.083 7.323 9.096 0.6029 -0.9766 -1.2228 +11916TIP3 OH291139 0.598 11.569 13.137 0.5089 0.3968 0.2316 +11916TIP3 H191140 0.683 11.557 13.094 0.2847 -0.3108 -0.0446 +11916TIP3 H291141 0.609 11.531 13.224 0.0633 -1.1251 -0.3273 +11917TIP3 OH291142 1.895 10.337 10.836 0.0752 -0.3770 -0.0140 +11917TIP3 H191143 1.840 10.336 10.915 1.1599 -0.7520 0.7612 +11917TIP3 H291144 1.944 10.255 10.840 1.4965 0.4368 -0.0827 +11918TIP3 OH291145 1.017 11.698 11.963 -0.6912 0.0222 0.0709 +11918TIP3 H191146 1.042 11.656 12.045 -3.4838 -0.5284 0.7663 +11918TIP3 H291147 1.027 11.629 11.897 -1.3923 -0.5267 0.5196 +11919TIP3 OH291148 2.942 3.306 13.025 -0.3269 -0.0416 0.2025 +11919TIP3 H191149 2.944 3.342 13.114 0.4848 -0.8221 0.5075 +11919TIP3 H291150 2.853 3.271 13.015 -0.0553 -1.0455 1.1599 +11920TIP3 OH291151 10.963 3.914 15.010 -0.0693 0.7966 0.2289 +11920TIP3 H191152 11.037 3.946 14.958 0.3490 2.8999 1.9629 +11920TIP3 H291153 10.888 3.964 14.978 -0.1669 0.7698 0.4133 +11921TIP3 OH291154 0.215 6.800 15.822 -0.2059 0.4396 -0.2189 +11921TIP3 H191155 0.149 6.731 15.824 0.9270 -0.7560 -1.6087 +11921TIP3 H291156 0.190 6.860 15.892 -1.4193 -1.1947 0.8013 +11922TIP3 OH291157 8.844 0.601 10.563 0.3070 -0.0542 -0.1586 +11922TIP3 H191158 8.930 0.558 10.572 0.3034 -0.0814 -0.2467 +11922TIP3 H291159 8.783 0.529 10.547 0.3798 0.0237 -0.8172 +11923TIP3 OH291160 10.395 7.429 14.002 -0.2080 -0.1415 0.4326 +11923TIP3 H191161 10.485 7.458 14.017 -0.6506 1.3567 0.3251 +11923TIP3 H291162 10.388 7.423 13.906 0.1352 -1.5299 0.4692 +11924TIP3 OH291163 9.674 9.109 15.041 0.0715 -0.1805 -0.2144 +11924TIP3 H191164 9.581 9.085 15.045 -0.2963 1.1937 -0.2736 +11924TIP3 H291165 9.720 9.029 15.070 -1.2005 -0.2451 1.8465 +11925TIP3 OH291166 4.581 4.097 12.103 0.0167 0.0275 0.1464 +11925TIP3 H191167 4.637 4.115 12.179 -0.3326 1.0122 0.1877 +11925TIP3 H291168 4.596 4.004 12.084 -0.2617 -0.3724 1.7252 +11926TIP3 OH291169 8.525 6.780 11.310 -0.5354 0.7477 0.0761 +11926TIP3 H191170 8.553 6.708 11.254 0.8905 0.3751 1.1967 +11926TIP3 H291171 8.470 6.835 11.254 -1.8416 -1.2900 -0.7516 +11927TIP3 OH291172 10.584 8.042 14.837 0.0692 -0.9024 0.0155 +11927TIP3 H191173 10.676 8.055 14.862 0.8043 -3.8476 -0.7468 +11927TIP3 H291174 10.569 8.108 14.769 1.4762 -0.0555 0.4790 +11928TIP3 OH291175 2.797 5.304 10.567 -0.1503 0.5062 0.2066 +11928TIP3 H191176 2.844 5.374 10.522 5.5138 -0.8108 3.1961 +11928TIP3 H291177 2.810 5.226 10.513 0.1513 0.3232 0.5418 +11929TIP3 OH291178 8.895 1.293 14.429 0.2849 -0.1535 0.3055 +11929TIP3 H191179 8.935 1.260 14.348 0.9317 -0.9275 0.9143 +11929TIP3 H291180 8.929 1.234 14.497 0.2809 0.8970 1.2319 +11930TIP3 OH291181 2.929 1.048 14.960 0.3956 -0.0241 0.1245 +11930TIP3 H191182 2.985 1.106 14.909 0.0793 0.6081 0.4810 +11930TIP3 H291183 2.842 1.089 14.956 -0.6859 -2.2588 -2.4902 +11931TIP3 OH291184 1.064 5.041 14.365 -0.5044 0.3440 -0.2137 +11931TIP3 H191185 1.130 5.085 14.312 -3.2220 1.2423 -3.1739 +11931TIP3 H291186 1.033 4.968 14.311 -1.8043 -0.1629 1.1191 +11932TIP3 OH291187 11.361 1.536 11.431 -0.9153 0.5140 0.1940 +11932TIP3 H191188 11.455 1.528 11.447 -0.9861 0.0050 0.3678 +11932TIP3 H291189 11.337 1.453 11.388 -1.2203 0.7795 -0.1620 +11933TIP3 OH291190 8.090 4.289 9.315 -0.1233 -0.1845 0.1445 +11933TIP3 H191191 8.170 4.253 9.354 0.5039 1.6076 0.5845 +11933TIP3 H291192 8.038 4.320 9.390 -0.4908 0.1400 -0.2397 +11934TIP3 OH291193 2.207 3.010 14.664 0.6154 0.5773 -0.1239 +11934TIP3 H191194 2.144 3.082 14.660 0.5146 0.4376 -2.0198 +11934TIP3 H291195 2.234 3.006 14.756 -1.2547 1.3951 0.4973 +11935TIP3 OH291196 0.602 5.374 11.685 -0.1150 0.0038 0.0965 +11935TIP3 H191197 0.642 5.366 11.772 -0.6112 -0.1336 0.3142 +11935TIP3 H291198 0.672 5.349 11.624 -0.3161 -1.7691 0.5418 +11936TIP3 OH291199 5.130 7.955 14.407 0.1899 -0.1908 -0.1855 +11936TIP3 H191200 5.182 7.989 14.335 1.2213 0.4360 0.8232 +11936TIP3 H291201 5.043 7.991 14.393 0.5436 0.4685 -0.7550 +11937TIP3 OH291202 8.029 8.713 8.983 -0.1486 0.0475 0.1186 +11937TIP3 H191203 8.052 8.620 8.990 0.8221 0.2740 0.0272 +11937TIP3 H291204 8.109 8.756 8.954 -1.1117 0.6644 -1.7965 +11938TIP3 OH291205 7.819 2.827 13.681 -0.2927 0.0328 0.1150 +11938TIP3 H191206 7.843 2.844 13.590 1.3958 -0.9906 0.3248 +11938TIP3 H291207 7.734 2.784 13.675 0.8655 -2.2663 -1.2074 +11939TIP3 OH291208 3.407 2.563 12.191 -0.2671 0.4606 -0.0098 +11939TIP3 H191209 3.439 2.489 12.242 0.3197 1.1854 0.7033 +11939TIP3 H291210 3.425 2.639 12.246 -2.6020 0.9879 0.1525 +11940TIP3 OH291211 3.728 1.854 12.838 -0.5097 1.0300 -0.4117 +11940TIP3 H191212 3.811 1.888 12.806 -0.1212 -0.4160 -1.0238 +11940TIP3 H291213 3.727 1.876 12.932 0.6549 0.8889 -0.3546 +11941TIP3 OH291214 6.155 4.256 6.998 0.1683 0.1428 -0.4271 +11941TIP3 H191215 6.225 4.194 7.018 -1.0587 -0.8893 0.8624 +11941TIP3 H291216 6.198 4.341 6.994 1.3183 -0.2661 1.7129 +11942TIP3 OH291217 4.451 1.359 8.119 -0.3711 -0.1560 -0.1301 +11942TIP3 H191218 4.452 1.336 8.026 0.4036 0.5782 -0.3094 +11942TIP3 H291219 4.359 1.374 8.139 -0.4762 0.2529 -0.9211 +11943TIP3 OH291220 3.143 6.004 12.116 0.4072 0.2434 0.1784 +11943TIP3 H191221 3.199 5.957 12.177 0.9457 1.2923 0.5095 +11943TIP3 H291222 3.105 6.075 12.168 1.5208 1.6581 -0.8785 +11944TIP3 OH291223 0.665 6.570 10.774 0.1938 -0.6947 -0.0585 +11944TIP3 H191224 0.728 6.498 10.764 -0.2609 -1.0298 -0.6091 +11944TIP3 H291225 0.648 6.599 10.685 1.6959 1.2978 0.2453 +11945TIP3 OH291226 2.361 0.121 10.043 -0.4113 0.0169 0.0628 +11945TIP3 H191227 2.311 0.202 10.050 0.2947 0.3528 1.5036 +11945TIP3 H291228 2.297 0.056 10.014 -0.7917 1.2273 -2.0546 +11946TIP3 OH291229 0.670 6.371 11.293 -0.3092 -0.0526 0.5403 +11946TIP3 H191230 0.761 6.364 11.264 0.0602 -1.1826 1.8607 +11946TIP3 H291231 0.660 6.301 11.357 -2.1030 0.0988 0.4713 +11947TIP3 OH291232 7.573 5.776 12.560 0.0847 0.5671 -0.0579 +11947TIP3 H191233 7.567 5.869 12.541 -0.2010 0.5480 -0.0765 +11947TIP3 H291234 7.619 5.739 12.484 -1.8767 0.3539 -1.2393 +11948TIP3 OH291235 10.175 11.522 12.384 -0.1022 -0.4570 -0.6586 +11948TIP3 H191236 10.092 11.569 12.380 -1.0866 -2.1376 -0.6633 +11948TIP3 H291237 10.206 11.537 12.474 1.6818 3.4550 -1.6852 +11949TIP3 OH291238 2.630 1.292 12.223 -0.6934 0.0130 0.5788 +11949TIP3 H191239 2.691 1.226 12.192 0.1249 0.5657 0.9789 +11949TIP3 H291240 2.630 1.282 12.318 1.6708 2.4111 0.9501 +11950TIP3 OH291241 9.032 6.406 14.676 -0.4666 0.2103 -0.3163 +11950TIP3 H191242 9.072 6.465 14.741 1.2052 0.8948 -1.8968 +11950TIP3 H291243 8.944 6.442 14.662 0.3095 2.0119 -0.7993 +11951TIP3 OH291244 11.349 11.109 11.547 -0.3674 -0.3456 -0.4031 +11951TIP3 H191245 11.316 11.023 11.521 -2.2361 0.2203 -0.0850 +11951TIP3 H291246 11.422 11.091 11.606 0.0662 -1.6780 -1.3076 +11952TIP3 OH291247 11.147 2.256 10.963 0.0171 -0.0269 -0.0153 +11952TIP3 H191248 11.145 2.352 10.954 0.2625 -0.0455 -0.2878 +11952TIP3 H291249 11.219 2.240 11.024 0.5465 -0.0799 -0.6378 +11953TIP3 OH291250 5.028 0.722 12.869 0.2350 0.2586 0.0164 +11953TIP3 H191251 5.011 0.803 12.821 -0.8903 -0.2817 -0.5458 +11953TIP3 H291252 5.115 0.734 12.906 0.2287 1.5818 -0.3396 +11954TIP3 OH291253 2.801 3.669 10.984 0.0370 -0.3978 0.1837 +11954TIP3 H191254 2.874 3.712 10.939 -0.2058 2.4170 2.1683 +11954TIP3 H291255 2.723 3.713 10.950 -0.6023 -1.8336 -0.2962 +11955TIP3 OH291256 1.082 11.476 11.810 -0.3283 0.6119 0.0055 +11955TIP3 H191257 1.038 11.453 11.728 -0.8062 -1.3514 0.7574 +11955TIP3 H291258 1.174 11.488 11.785 -0.8604 2.5935 -1.2099 +11956TIP3 OH291259 6.508 0.675 12.054 0.1772 -0.4583 -0.2912 +11956TIP3 H191260 6.509 0.744 11.987 0.7534 -1.1052 -0.9672 +11956TIP3 H291261 6.429 0.624 12.035 -1.0594 0.8275 1.0987 +11957TIP3 OH291262 8.092 6.245 8.422 -0.4169 0.0992 0.3154 +11957TIP3 H191263 8.162 6.181 8.437 0.0105 0.1243 -1.3338 +11957TIP3 H291264 8.071 6.236 8.329 -0.9201 1.7895 0.2320 +11958TIP3 OH291265 10.540 3.706 14.153 -0.0273 -0.3395 0.3271 +11958TIP3 H191266 10.616 3.650 14.138 0.9312 0.7002 1.0002 +11958TIP3 H291267 10.472 3.648 14.186 1.2850 -0.9765 2.0694 +11959TIP3 OH291268 5.538 4.836 12.026 -0.2398 0.3308 -0.1952 +11959TIP3 H191269 5.515 4.760 11.974 -0.3989 -0.1784 0.6024 +11959TIP3 H291270 5.505 4.816 12.114 -1.4249 1.8619 -0.2547 +11960TIP3 OH291271 10.668 0.095 7.715 -0.8003 0.0467 0.2723 +11960TIP3 H191272 10.732 0.091 7.785 -1.2178 0.1503 0.6659 +11960TIP3 H291273 10.637 0.186 7.715 -2.2349 -0.3964 1.2791 +11961TIP3 OH291274 9.918 9.549 12.615 -0.1878 -0.1536 -0.5200 +11961TIP3 H191275 9.938 9.624 12.671 -0.5560 -1.5848 1.6473 +11961TIP3 H291276 10.001 9.528 12.572 0.6071 -0.1208 0.9420 +11962TIP3 OH291277 11.451 6.340 12.212 -0.2087 -0.2096 -0.0667 +11962TIP3 H191278 11.405 6.259 12.231 -1.1466 0.5900 1.2258 +11962TIP3 H291279 11.538 6.313 12.184 0.0906 -1.6217 2.0330 +11963TIP3 OH291280 1.097 7.488 11.339 0.5298 0.6020 0.2387 +11963TIP3 H191281 1.133 7.420 11.283 0.4080 -0.1242 1.0128 +11963TIP3 H291282 1.145 7.479 11.422 0.3703 1.3249 0.4192 +11964TIP3 OH291283 4.466 1.150 7.916 -0.0352 -0.2732 -0.0370 +11964TIP3 H191284 4.449 1.060 7.888 -1.0498 0.4317 -1.8729 +11964TIP3 H291285 4.407 1.203 7.863 0.2060 1.4524 1.3430 +11965TIP3 OH291286 4.815 8.503 12.174 0.3829 -0.3779 0.5757 +11965TIP3 H191287 4.848 8.546 12.253 0.3213 -0.9613 0.9324 +11965TIP3 H291288 4.885 8.441 12.151 0.6494 0.1819 -0.1609 +11966TIP3 OH291289 7.101 9.490 14.160 0.0617 0.2128 -0.2004 +11966TIP3 H191290 7.064 9.578 14.165 1.2796 0.7037 0.8223 +11966TIP3 H291291 7.027 9.431 14.172 -0.6894 1.1063 -0.3688 +11967TIP3 OH291292 11.366 11.517 13.946 0.4008 0.4903 0.1235 +11967TIP3 H191293 11.358 11.597 13.895 0.4364 1.2933 1.3394 +11967TIP3 H291294 11.458 11.514 13.972 0.3627 0.1419 0.2325 +11968TIP3 OH291295 6.583 10.173 12.362 -0.1026 -0.1277 0.3734 +11968TIP3 H191296 6.636 10.230 12.417 -2.9405 1.7161 1.4464 +11968TIP3 H291297 6.616 10.185 12.274 0.5028 1.8598 0.8321 +11969TIP3 OH291298 0.623 7.330 12.150 0.1941 -0.5409 -0.3633 +11969TIP3 H191299 0.534 7.356 12.176 0.3399 -1.8149 1.6515 +11969TIP3 H291300 0.680 7.385 12.203 0.6431 0.0727 -1.4474 +11970TIP3 OH291301 3.565 6.186 13.641 0.0998 0.1063 0.3035 +11970TIP3 H191302 3.553 6.230 13.725 -2.5056 0.6669 -0.2790 +11970TIP3 H291303 3.589 6.257 13.581 -1.3570 0.2968 -0.0749 +11971TIP3 OH291304 0.575 0.667 8.145 0.3627 -0.1379 -1.4854 +11971TIP3 H191305 0.480 0.666 8.134 0.4090 0.1136 -1.9402 +11971TIP3 H291306 0.600 0.759 8.132 0.5864 -0.0688 -0.6093 +11972TIP3 OH291307 9.695 6.057 11.366 0.0955 -0.5676 0.4093 +11972TIP3 H191308 9.614 6.028 11.324 -0.1375 1.3839 -0.6325 +11972TIP3 H291309 9.764 6.039 11.302 0.0463 0.4150 0.0570 +11973TIP3 OH291310 4.586 8.644 10.437 0.1215 -0.4451 0.0654 +11973TIP3 H191311 4.639 8.696 10.498 -1.3840 -0.1749 1.2071 +11973TIP3 H291312 4.602 8.684 10.351 1.3881 -0.1017 0.4317 +11974TIP3 OH291313 8.432 10.040 15.977 -0.2855 0.2826 0.1654 +11974TIP3 H191314 8.436 10.018 15.884 -0.9243 1.5470 -0.1953 +11974TIP3 H291315 8.377 9.972 16.015 1.0494 -1.0059 -0.1047 +11975TIP3 OH291316 5.849 11.667 12.655 -0.4520 0.0465 -0.0842 +11975TIP3 H191317 5.908 11.743 12.654 -1.2602 0.6907 -1.3933 +11975TIP3 H291318 5.907 11.592 12.671 0.2052 1.0100 2.5330 +11976TIP3 OH291319 7.762 11.482 10.266 -0.0884 0.2981 -0.1840 +11976TIP3 H191320 7.810 11.563 10.253 1.5361 -0.6356 -0.3092 +11976TIP3 H291321 7.809 11.438 10.337 -0.8306 -0.6177 -0.2419 +11977TIP3 OH291322 4.941 1.440 8.227 -0.0673 0.8258 -0.2518 +11977TIP3 H191323 4.940 1.344 8.227 0.7266 0.7770 1.1669 +11977TIP3 H291324 4.998 1.463 8.154 -0.6270 0.2328 -0.8875 +11978TIP3 OH291325 5.754 4.315 8.533 0.2530 0.9247 0.5853 +11978TIP3 H191326 5.767 4.347 8.444 -0.0409 -1.6160 -0.4673 +11978TIP3 H291327 5.841 4.285 8.560 0.4536 2.1643 1.4095 +11979TIP3 OH291328 1.435 0.744 8.721 -0.1317 -0.2325 0.3871 +11979TIP3 H191329 1.419 0.771 8.630 -1.7556 -1.5449 0.2254 +11979TIP3 H291330 1.426 0.649 8.719 -1.6874 -0.1811 2.1535 +11980TIP3 OH291331 1.993 7.139 14.201 1.0405 -0.3048 -0.0367 +11980TIP3 H191332 2.083 7.104 14.201 1.0519 -0.2761 0.3657 +11980TIP3 H291333 1.949 7.091 14.271 0.9330 0.1726 0.2254 +11981TIP3 OH291334 6.823 3.616 14.265 -0.1824 0.0357 -0.5913 +11981TIP3 H191335 6.778 3.624 14.181 -1.5809 0.8525 0.2041 +11981TIP3 H291336 6.916 3.630 14.244 -0.5430 0.5316 -1.9488 +11982TIP3 OH291337 1.720 1.650 9.328 -0.5133 -0.4173 0.0490 +11982TIP3 H191338 1.807 1.616 9.307 -0.8701 -1.0903 -0.3754 +11982TIP3 H291339 1.660 1.580 9.301 -1.2774 0.6147 -0.9853 +11983TIP3 OH291340 4.903 4.925 14.942 0.1796 -0.0233 0.6310 +11983TIP3 H191341 4.850 4.862 14.893 0.7497 -0.1383 0.1446 +11983TIP3 H291342 4.911 4.887 15.030 0.7314 -0.7627 0.2716 +11984TIP3 OH291343 5.143 4.073 11.033 -0.4849 -0.3653 0.1880 +11984TIP3 H191344 5.209 4.101 11.096 -1.0517 2.8370 -0.4439 +11984TIP3 H291345 5.187 4.079 10.948 -1.3490 1.2976 -0.1889 +11985TIP3 OH291346 2.949 0.797 15.105 -0.9613 -0.5605 0.0459 +11985TIP3 H191347 2.963 0.726 15.042 0.2340 0.0961 -0.4738 +11985TIP3 H291348 2.921 0.871 15.052 0.5161 0.1394 0.1699 +11986TIP3 OH291349 4.431 11.071 13.483 -0.5716 -0.8723 -0.0353 +11986TIP3 H191350 4.464 11.064 13.393 2.0419 0.8028 0.6928 +11986TIP3 H291351 4.443 10.983 13.519 1.4785 -0.8100 -0.4175 +11987TIP3 OH291352 2.242 4.076 9.196 -0.2062 0.0451 0.1556 +11987TIP3 H191353 2.308 4.022 9.240 1.2425 1.5235 -0.0937 +11987TIP3 H291354 2.218 4.025 9.118 0.1405 -0.8284 0.6078 +11988TIP3 OH291355 3.455 5.683 7.291 0.1277 0.2511 -0.0219 +11988TIP3 H191356 3.483 5.771 7.264 4.4629 -0.7561 0.4875 +11988TIP3 H291357 3.483 5.626 7.219 -0.2595 -1.0012 0.7830 +11989TIP3 OH291358 8.814 2.586 12.541 -0.0307 -0.0863 -0.0618 +11989TIP3 H191359 8.858 2.605 12.624 0.3893 -1.3394 0.0233 +11989TIP3 H291360 8.882 2.599 12.475 0.2760 -1.2799 0.0026 +11990TIP3 OH291361 4.626 2.069 10.052 -0.3198 -0.0643 0.4553 +11990TIP3 H191362 4.683 2.114 10.115 0.7653 0.8664 -1.1103 +11990TIP3 H291363 4.577 2.139 10.009 -2.8911 -0.8578 1.8861 +11991TIP3 OH291364 8.426 4.190 10.523 -0.6295 0.6580 0.4534 +11991TIP3 H191365 8.478 4.152 10.452 -2.2260 0.9452 -0.9197 +11991TIP3 H291366 8.411 4.117 10.583 0.4162 0.3216 0.3363 +11992TIP3 OH291367 11.068 4.079 10.463 -0.0810 0.0320 -0.6515 +11992TIP3 H191368 10.986 4.078 10.414 -0.4532 -3.3591 -0.1370 +11992TIP3 H291369 11.041 4.075 10.555 0.6849 1.6688 -0.3184 +11993TIP3 OH291370 0.988 4.336 15.401 -0.4643 -0.4563 -0.5231 +11993TIP3 H191371 0.897 4.322 15.427 0.3605 -1.2530 2.2759 +11993TIP3 H291372 0.984 4.405 15.335 -2.9927 0.4568 0.4721 +11994TIP3 OH291373 5.540 10.823 12.887 -0.1709 -0.1608 0.2536 +11994TIP3 H191374 5.474 10.754 12.881 0.2935 -0.5877 -0.1129 +11994TIP3 H291375 5.612 10.782 12.935 -0.1224 0.2601 0.5439 +11995TIP3 OH291376 8.746 5.528 10.641 -0.3571 0.3766 0.1353 +11995TIP3 H191377 8.731 5.594 10.708 0.9690 1.3725 -0.5082 +11995TIP3 H291378 8.806 5.465 10.682 0.3063 0.8856 -0.0430 +11996TIP3 OH291379 3.160 7.280 10.036 -0.0868 -0.4610 0.1752 +11996TIP3 H191380 3.139 7.340 10.107 0.6785 -3.3568 3.1099 +11996TIP3 H291381 3.246 7.246 10.057 -0.5081 -2.6439 -1.2437 +11997TIP3 OH291382 1.308 6.450 10.757 0.7219 0.4251 -0.3438 +11997TIP3 H191383 1.274 6.539 10.745 -1.0541 -0.4168 -2.4689 +11997TIP3 H291384 1.384 6.460 10.814 -1.7225 2.7880 2.8757 +11998TIP3 OH291385 7.185 0.531 16.693 0.5718 0.3057 -0.0212 +11998TIP3 H191386 7.235 0.607 16.722 -0.0615 0.4353 0.7764 +11998TIP3 H291387 7.233 0.456 16.727 0.4610 0.4116 0.3747 +11999TIP3 OH291388 11.525 0.381 9.615 -0.4014 -0.5553 0.1005 +11999TIP3 H191389 11.431 0.382 9.599 -1.4568 -3.4814 4.3900 +11999TIP3 H291390 11.544 0.468 9.651 -1.2378 0.2994 -1.4175 +12000TIP3 OH291391 10.481 1.019 9.824 0.1206 0.0855 0.0554 +12000TIP3 H191392 10.494 1.111 9.844 -0.1786 0.0021 0.6641 +12000TIP3 H291393 10.569 0.982 9.821 0.1841 0.0880 1.3386 +12001TIP3 OH291394 7.348 5.838 15.556 -0.3914 -0.0035 -0.4117 +12001TIP3 H191395 7.277 5.898 15.532 -1.0957 -0.2526 0.9570 +12001TIP3 H291396 7.304 5.762 15.595 0.6101 -0.2314 0.3346 +12002TIP3 OH291397 8.725 0.514 12.970 0.5867 -0.9477 0.1868 +12002TIP3 H191398 8.746 0.445 13.033 0.2526 0.1067 1.4754 +12002TIP3 H291399 8.633 0.535 12.986 0.3278 -1.0306 -1.0393 +12003TIP3 OH291400 7.456 4.702 8.225 -0.0430 0.2733 -0.4995 +12003TIP3 H191401 7.447 4.613 8.190 0.0893 0.9816 -2.4087 +12003TIP3 H291402 7.373 4.719 8.269 0.1290 -0.9744 0.3555 +12004TIP3 OH291403 3.360 5.357 6.812 -0.0756 0.0766 -0.3779 +12004TIP3 H191404 3.296 5.323 6.874 0.4957 0.2951 0.3475 +12004TIP3 H291405 3.410 5.281 6.783 0.3389 0.1139 0.2331 +12005TIP3 OH291406 10.011 0.883 12.847 0.0482 -0.6559 0.4527 +12005TIP3 H191407 10.016 0.811 12.784 -0.8163 1.4124 -2.1836 +12005TIP3 H291408 9.927 0.926 12.828 2.1346 3.3245 -0.9317 +12006TIP3 OH291409 7.759 3.653 11.284 0.6027 0.5435 0.0459 +12006TIP3 H191410 7.725 3.596 11.215 4.0227 0.0152 -1.4391 +12006TIP3 H291411 7.790 3.731 11.238 1.8196 0.7453 1.1417 +12007TIP3 OH291412 6.585 9.021 14.875 0.8201 -0.3575 -0.2542 +12007TIP3 H191413 6.563 9.113 14.863 0.1277 -0.7646 -2.4829 +12007TIP3 H291414 6.594 9.011 14.970 0.0492 1.7925 0.0995 +12008TIP3 OH291415 0.373 8.672 13.068 -1.0151 -0.2401 -0.0957 +12008TIP3 H191416 0.382 8.595 13.012 -1.0499 -0.0947 -0.3031 +12008TIP3 H291417 0.312 8.728 13.020 0.0882 0.5335 -0.6173 +12009TIP3 OH291418 8.857 1.156 8.772 0.2397 -0.2879 -0.0658 +12009TIP3 H191419 8.880 1.231 8.827 1.2733 -0.2438 -0.5441 +12009TIP3 H291420 8.799 1.102 8.828 -0.6117 0.9030 0.2417 +12010TIP3 OH291421 5.613 7.896 15.067 -0.4601 0.0028 -0.9107 +12010TIP3 H191422 5.552 7.847 15.011 -2.2237 1.5916 -0.4678 +12010TIP3 H291423 5.593 7.988 15.050 2.3879 0.6448 -1.3103 +12011TIP3 OH291424 2.908 7.381 8.922 0.0128 0.0613 -0.3568 +12011TIP3 H191425 2.983 7.365 8.864 0.5412 0.3298 0.2420 +12011TIP3 H291426 2.938 7.450 8.981 -0.6485 0.0415 0.0067 +12012TIP3 OH291427 5.122 7.158 15.087 0.4545 0.2798 0.2545 +12012TIP3 H191428 5.028 7.144 15.098 0.7458 -0.9937 1.3805 +12012TIP3 H291429 5.162 7.116 15.164 1.8963 1.4563 0.2016 +12013TIP3 OH291430 9.908 6.710 9.710 0.3194 -0.4122 -0.5796 +12013TIP3 H191431 9.865 6.780 9.760 0.7642 -0.7425 0.2761 +12013TIP3 H291432 9.927 6.750 9.625 -0.0272 0.3015 -0.3335 +12014TIP3 OH291433 4.278 4.435 10.242 0.2982 -0.4199 0.8667 +12014TIP3 H191434 4.247 4.364 10.186 -0.1910 -1.1241 2.0101 +12014TIP3 H291435 4.206 4.498 10.243 0.6156 -0.0212 0.0973 +12015TIP3 OH291436 9.366 10.886 9.449 -0.2935 -0.2057 -0.3664 +12015TIP3 H191437 9.292 10.876 9.389 0.5423 0.8934 -1.6380 +12015TIP3 H291438 9.442 10.898 9.391 0.2308 3.3815 0.8173 +12016TIP3 OH291439 2.634 11.241 10.544 -0.1726 0.4985 0.6728 +12016TIP3 H191440 2.630 11.174 10.476 0.5860 0.7041 0.4140 +12016TIP3 H291441 2.727 11.259 10.554 -0.2997 0.7413 1.5079 +12017TIP3 OH291442 2.236 10.359 7.812 0.2314 0.0513 -0.3941 +12017TIP3 H191443 2.177 10.434 7.800 1.1911 0.9842 0.5291 +12017TIP3 H291444 2.304 10.392 7.871 0.2328 -1.7857 0.6859 +12018TIP3 OH291445 9.435 10.206 10.570 0.5095 -0.4724 -0.1258 +12018TIP3 H191446 9.488 10.204 10.650 3.7948 -0.1900 -2.1403 +12018TIP3 H291447 9.427 10.298 10.548 2.7334 -0.6130 -1.9032 +12019TIP3 OH291448 11.394 8.330 8.880 -0.5441 -0.6158 0.4746 +12019TIP3 H191449 11.426 8.242 8.902 -1.8256 -0.9887 0.9487 +12019TIP3 H291450 11.299 8.323 8.888 -0.9726 -0.1034 -2.8628 +12020TIP3 OH291451 6.661 3.690 11.206 0.4601 -0.4007 -0.3168 +12020TIP3 H191452 6.649 3.735 11.290 -0.7779 -0.8087 -0.2538 +12020TIP3 H291453 6.740 3.729 11.168 -0.4006 1.5871 -0.1379 +12021TIP3 OH291454 3.623 0.348 10.634 0.5712 -0.0316 0.4138 +12021TIP3 H191455 3.664 0.432 10.655 -1.6267 1.6844 -1.5348 +12021TIP3 H291456 3.534 0.357 10.668 0.0662 -1.2669 -0.5184 +12022TIP3 OH291457 0.927 4.713 10.508 -0.1976 0.1777 0.6132 +12022TIP3 H191458 0.951 4.703 10.600 2.9232 -1.6071 -0.2477 +12022TIP3 H291459 0.986 4.779 10.474 -0.3091 -0.2188 -0.4193 +12023TIP3 OH291460 1.759 3.812 14.884 -0.2148 0.7296 -0.5569 +12023TIP3 H191461 1.670 3.777 14.878 -0.3403 1.1589 -1.3789 +12023TIP3 H291462 1.747 3.901 14.919 -0.0097 0.4255 0.3130 +12024TIP3 OH291463 0.059 0.235 8.149 0.0625 0.1378 0.3388 +12024TIP3 H191464 -0.031 0.205 8.139 0.1065 -0.7108 2.0166 +12024TIP3 H291465 0.072 0.297 8.078 -0.9991 -1.6473 -1.5444 +12025TIP3 OH291466 5.503 6.909 7.012 0.4112 -0.0443 0.3982 +12025TIP3 H191467 5.471 6.823 6.986 1.2422 -0.2090 -0.1453 +12025TIP3 H291468 5.598 6.897 7.022 0.4961 0.7365 0.6164 +12026TIP3 OH291469 2.203 4.874 8.969 -0.0252 -0.4918 -0.3113 +12026TIP3 H191470 2.234 4.842 8.884 -2.0223 -0.9083 -0.9474 +12026TIP3 H291471 2.256 4.828 9.033 1.5026 -0.1955 -1.3172 +12027TIP3 OH291472 5.913 10.300 14.182 0.0786 -0.5295 -0.4721 +12027TIP3 H191473 5.906 10.391 14.212 -1.1593 -0.2720 -1.4438 +12027TIP3 H291474 5.886 10.248 14.258 1.5729 -0.1582 0.3564 +12028TIP3 OH291475 10.723 9.339 15.699 -0.2685 -0.3884 -0.5158 +12028TIP3 H191476 10.670 9.407 15.658 -0.0521 0.1184 0.0372 +12028TIP3 H291477 10.687 9.257 15.664 0.1444 0.0229 -1.9944 +12029TIP3 OH291478 10.294 10.734 14.955 -0.3120 0.0207 -0.1088 +12029TIP3 H191479 10.337 10.656 14.991 -0.0551 0.3240 0.2619 +12029TIP3 H291480 10.345 10.755 14.877 0.9919 1.0710 0.9775 +12030TIP3 OH291481 7.094 4.486 12.547 0.3188 -0.1046 0.3202 +12030TIP3 H191482 7.171 4.540 12.532 -0.6978 1.4687 0.5564 +12030TIP3 H291483 7.040 4.537 12.607 -0.8903 -1.1888 0.2005 +12031TIP3 OH291484 8.079 2.930 15.162 0.4353 0.3122 0.7451 +12031TIP3 H191485 8.128 2.959 15.086 0.9246 1.6579 1.5362 +12031TIP3 H291486 8.139 2.873 15.210 1.4233 2.1779 1.8598 +12032TIP3 OH291487 6.279 2.579 10.524 -0.5607 -0.6167 -0.3607 +12032TIP3 H191488 6.216 2.605 10.456 -0.7069 0.2959 0.1043 +12032TIP3 H291489 6.235 2.510 10.573 -0.4062 -1.3677 -1.2634 +12033TIP3 OH291490 9.080 11.172 8.020 -0.2849 0.7621 0.2056 +12033TIP3 H191491 9.155 11.182 7.962 0.4607 -1.2601 0.7439 +12033TIP3 H291492 9.064 11.078 8.023 -2.4884 1.0888 0.5755 +12034TIP3 OH291493 2.606 11.445 15.192 -0.8178 0.2127 0.2235 +12034TIP3 H191494 2.646 11.437 15.278 -1.2765 0.7883 0.4982 +12034TIP3 H291495 2.679 11.468 15.134 -0.4472 -0.5397 0.3893 +12035TIP3 OH291496 7.921 9.177 14.395 -0.6106 0.3864 0.2198 +12035TIP3 H191497 7.912 9.270 14.376 -1.1043 0.1966 -0.5337 +12035TIP3 H291498 7.975 9.173 14.474 -0.3204 1.2918 0.0727 +12036TIP3 OH291499 7.477 10.872 11.667 -0.0732 0.2971 0.7060 +12036TIP3 H191500 7.441 10.829 11.590 0.5638 1.0144 -0.0135 +12036TIP3 H291501 7.403 10.884 11.726 -0.8655 1.0537 -0.4126 +12037TIP3 OH291502 5.119 7.738 12.453 -0.3508 -0.4158 0.1804 +12037TIP3 H191503 5.125 7.753 12.547 -2.5937 0.6846 0.2051 +12037TIP3 H291504 5.116 7.825 12.414 -0.3970 -0.8539 -0.8474 +12038TIP3 OH291505 11.714 1.498 8.859 -0.2392 -0.2263 -0.5231 +12038TIP3 H191506 11.752 1.532 8.940 0.2667 2.7391 -1.8772 +12038TIP3 H291507 11.623 1.526 8.861 0.1779 1.3375 -1.6500 +12039TIP3 OH291508 5.543 0.436 11.717 0.5233 0.5165 -0.3088 +12039TIP3 H191509 5.634 0.419 11.693 0.0463 -1.9370 -0.7102 +12039TIP3 H291510 5.547 0.496 11.791 2.5144 -0.2359 0.2372 +12040TIP3 OH291511 1.486 1.349 10.130 -0.0574 -0.2804 -0.4519 +12040TIP3 H191512 1.436 1.430 10.118 -0.0466 -0.1530 0.3247 +12040TIP3 H291513 1.454 1.313 10.212 -0.5511 -1.4341 -1.1258 +12041TIP3 OH291514 7.515 4.459 11.782 -0.0643 -0.5635 -0.1648 +12041TIP3 H191515 7.484 4.528 11.724 0.6315 -0.8487 -0.8821 +12041TIP3 H291516 7.537 4.504 11.863 -0.5263 -0.0880 -0.2999 +12042TIP3 OH291517 0.443 2.938 11.842 0.2064 -0.2519 0.0151 +12042TIP3 H191518 0.359 2.905 11.873 0.0250 -0.6405 -0.8730 +12042TIP3 H291519 0.508 2.885 11.889 -0.0390 -0.0873 0.5521 +12043TIP3 OH291520 10.990 8.177 8.663 -0.3861 -0.3293 0.0198 +12043TIP3 H191521 10.909 8.219 8.690 0.1585 0.0944 1.0466 +12043TIP3 H291522 11.009 8.114 8.732 1.0374 0.7728 0.6885 +12044TIP3 OH291523 4.118 10.024 13.760 0.2315 0.4534 -0.2590 +12044TIP3 H191524 4.052 9.955 13.756 0.5099 0.1611 0.0649 +12044TIP3 H291525 4.200 9.980 13.734 1.0478 -0.1815 2.9085 +12045TIP3 OH291526 0.288 8.747 10.956 0.0253 -0.0439 -0.1425 +12045TIP3 H191527 0.233 8.713 10.886 -1.2177 0.5021 0.5236 +12045TIP3 H291528 0.251 8.833 10.976 1.2838 0.4512 0.1762 +12046TIP3 OH291529 5.183 1.955 15.121 -0.0683 -0.5869 0.1809 +12046TIP3 H191530 5.102 1.905 15.109 -0.4476 -0.2172 1.1383 +12046TIP3 H291531 5.204 1.988 15.033 -1.2680 -0.1953 0.0360 +12047TIP3 OH291532 6.909 8.823 15.253 0.1140 0.7651 0.3973 +12047TIP3 H191533 6.900 8.832 15.348 1.3308 2.5617 0.4027 +12047TIP3 H291534 6.988 8.770 15.242 -0.2167 0.2755 0.3929 +12048TIP3 OH291535 7.192 6.964 11.118 0.0506 -0.3570 -0.4095 +12048TIP3 H191536 7.157 7.043 11.077 -0.4060 -0.0553 0.5536 +12048TIP3 H291537 7.287 6.976 11.116 0.1450 -0.9659 -2.5989 +12049TIP3 OH291538 11.096 7.692 14.926 -0.0655 0.1031 -0.6522 +12049TIP3 H191539 11.087 7.779 14.964 0.2165 0.2468 -0.9157 +12049TIP3 H291540 11.044 7.635 14.983 1.6730 0.0263 0.9133 +12050TIP3 OH291541 3.722 6.703 10.403 0.4265 0.1537 -0.5940 +12050TIP3 H191542 3.638 6.678 10.364 -0.9657 1.0463 1.6736 +12050TIP3 H291543 3.736 6.637 10.472 2.0275 -0.4557 -1.4562 +12051TIP3 OH291544 8.884 10.128 15.465 -0.0171 -0.4181 -0.0945 +12051TIP3 H191545 8.790 10.144 15.455 -0.3120 -1.2312 1.1373 +12051TIP3 H291546 8.891 10.034 15.477 1.0458 -0.4604 -0.9111 +12052TIP3 OH291547 2.389 3.009 13.240 -0.4885 -0.1604 -0.1164 +12052TIP3 H191548 2.337 3.051 13.171 -0.2815 -2.6360 -1.9024 +12052TIP3 H291549 2.399 3.077 13.306 -0.5801 2.4382 -2.5495 +12053TIP3 OH291550 3.884 8.606 9.563 -0.2197 0.6546 0.6339 +12053TIP3 H191551 3.954 8.541 9.555 -0.3751 0.3866 1.3889 +12053TIP3 H291552 3.825 8.587 9.489 1.5367 2.2086 -1.2804 +12054TIP3 OH291553 4.628 0.706 13.469 -0.0879 0.1220 -0.0471 +12054TIP3 H191554 4.646 0.710 13.563 -1.0443 1.3686 0.1133 +12054TIP3 H291555 4.709 0.675 13.430 0.7245 0.7534 1.0818 +12055TIP3 OH291556 3.348 0.127 12.326 -0.6217 0.0290 -0.5864 +12055TIP3 H191557 3.288 0.081 12.267 -0.3431 1.2497 -1.8683 +12055TIP3 H291558 3.357 0.214 12.288 0.3647 0.5296 0.7267 +12056TIP3 OH291559 0.694 7.322 14.889 0.3698 1.0292 0.1719 +12056TIP3 H191560 0.611 7.296 14.849 -0.3249 1.5081 1.2495 +12056TIP3 H291561 0.743 7.241 14.896 -0.4226 0.5601 0.4430 +12057TIP3 OH291562 11.006 0.528 14.079 -0.5691 0.0733 0.0879 +12057TIP3 H191563 11.013 0.440 14.043 -0.3319 0.5237 -1.0121 +12057TIP3 H291564 11.082 0.537 14.136 -0.1044 -0.1366 -0.4858 +12058TIP3 OH291565 4.741 6.484 7.063 0.9081 -0.1550 0.0508 +12058TIP3 H191566 4.834 6.502 7.049 1.0583 -0.2778 0.8449 +12058TIP3 H291567 4.728 6.496 7.157 0.2455 -0.6941 0.0376 +12059TIP3 OH291568 2.440 7.808 12.599 0.2834 -0.6979 -0.7407 +12059TIP3 H191569 2.422 7.813 12.505 1.9072 -1.6380 -1.1365 +12059TIP3 H291570 2.492 7.729 12.609 0.0385 -0.6696 0.9861 +12060TIP3 OH291571 5.828 8.442 15.559 -0.2867 -0.3045 0.1450 +12060TIP3 H191572 5.808 8.536 15.555 -1.4952 -0.4368 1.9364 +12060TIP3 H291573 5.916 8.435 15.523 -0.1767 1.5087 -0.0513 +12061TIP3 OH291574 10.223 9.665 14.116 -0.0401 -0.5348 -0.6853 +12061TIP3 H191575 10.316 9.647 14.110 0.1891 -0.6692 1.8630 +12061TIP3 H291576 10.218 9.760 14.128 0.0088 -0.7417 1.3642 +12062TIP3 OH291577 0.527 7.491 10.786 0.3850 0.7398 -0.3312 +12062TIP3 H191578 0.483 7.564 10.830 -0.5704 -0.1493 0.2272 +12062TIP3 H291579 0.455 7.437 10.752 1.0172 -0.8618 0.7744 +12063TIP3 OH291580 2.826 4.124 8.927 0.4375 -0.0682 -0.1895 +12063TIP3 H191581 2.819 4.136 9.022 -1.5349 0.1766 -0.3338 +12063TIP3 H291582 2.798 4.034 8.912 1.4423 -0.3428 -0.4954 +12064TIP3 OH291583 9.205 0.769 14.115 -0.3307 -0.2158 0.9500 +12064TIP3 H191584 9.121 0.746 14.075 0.1030 0.2705 -0.3011 +12064TIP3 H291585 9.267 0.708 14.076 0.3883 1.3364 -0.4485 +12065TIP3 OH291586 4.649 5.242 8.703 -0.5984 -0.0100 -0.3887 +12065TIP3 H191587 4.638 5.153 8.670 -0.2275 -0.5336 0.8547 +12065TIP3 H291588 4.562 5.281 8.695 -1.3316 -1.2294 1.1371 +12066TIP3 OH291589 4.653 5.248 10.229 -0.0511 -0.1583 -0.6441 +12066TIP3 H191590 4.711 5.231 10.303 1.1229 -0.2966 -1.5627 +12066TIP3 H291591 4.711 5.274 10.157 -1.2589 1.3901 -1.1415 +12067TIP3 OH291592 2.554 8.789 10.865 0.4104 0.2386 0.4272 +12067TIP3 H191593 2.640 8.826 10.848 0.3717 -1.0219 -3.5933 +12067TIP3 H291594 2.571 8.700 10.897 0.6392 0.1611 0.0957 +12068TIP3 OH291595 1.504 3.269 11.766 0.1667 -0.9185 0.5454 +12068TIP3 H191596 1.575 3.250 11.704 1.5394 0.6673 1.5376 +12068TIP3 H291597 1.531 3.351 11.808 -3.6970 1.5161 -1.1690 +12069TIP3 OH291598 2.420 7.862 15.627 0.0274 0.2975 0.4877 +12069TIP3 H191599 2.348 7.867 15.691 -1.7943 -1.3340 -1.2684 +12069TIP3 H291600 2.471 7.786 15.655 1.1613 1.4930 1.7733 +12070TIP3 OH291601 6.780 0.230 16.070 -0.5594 0.5082 0.0055 +12070TIP3 H191602 6.834 0.223 15.991 -1.4754 0.2643 -0.6128 +12070TIP3 H291603 6.798 0.318 16.103 0.2177 0.4262 -0.1855 +12071TIP3 OH291604 0.149 9.163 14.535 0.3259 0.5754 0.1347 +12071TIP3 H191605 0.126 9.082 14.491 0.6840 1.0009 -0.8660 +12071TIP3 H291606 0.069 9.216 14.533 0.4266 0.7206 -0.3196 +12072TIP3 OH291607 0.648 9.068 10.718 0.2955 0.0332 -0.3190 +12072TIP3 H191608 0.712 9.066 10.646 1.2318 -1.2726 0.5065 +12072TIP3 H291609 0.645 8.978 10.749 -3.3677 -0.3874 -1.4819 +12073TIP3 OH291610 11.723 9.882 10.315 -0.5317 0.2667 0.3534 +12073TIP3 H191611 11.639 9.871 10.360 -0.3992 0.7204 0.7137 +12073TIP3 H291612 11.720 9.818 10.244 -1.5211 0.8307 -0.1311 +12074TIP3 OH291613 1.412 11.630 13.885 -0.8564 -0.5782 0.3577 +12074TIP3 H191614 1.478 11.581 13.835 -1.2392 -0.2257 -0.5126 +12074TIP3 H291615 1.445 11.719 13.886 -0.2694 -0.7887 1.7572 +12075TIP3 OH291616 3.098 0.527 12.672 0.3882 -0.5479 0.0735 +12075TIP3 H191617 3.119 0.620 12.661 1.0165 -0.5807 0.8828 +12075TIP3 H291618 3.183 0.484 12.679 0.2197 -1.5217 -2.4941 +12076TIP3 OH291619 9.144 10.925 16.068 0.4235 0.1263 0.0381 +12076TIP3 H191620 9.227 10.914 16.022 1.6544 1.0012 1.9080 +12076TIP3 H291621 9.112 10.836 16.083 -0.3023 -0.2018 -2.8289 +12077TIP3 OH291622 10.575 8.776 9.184 0.8254 0.1677 -0.7525 +12077TIP3 H191623 10.580 8.811 9.273 0.8456 -1.5937 -0.0207 +12077TIP3 H291624 10.546 8.851 9.131 1.4960 1.4410 0.5931 +12078TIP3 OH291625 9.671 5.029 12.117 -0.7212 0.2172 -0.6130 +12078TIP3 H191626 9.711 5.115 12.128 1.9829 -1.1322 0.9488 +12078TIP3 H291627 9.684 5.008 12.025 -1.6361 1.5153 -1.0741 +12079TIP3 OH291628 7.287 2.386 15.567 -0.1540 0.0833 0.2896 +12079TIP3 H191629 7.206 2.339 15.548 1.2785 -2.7729 0.6218 +12079TIP3 H291630 7.290 2.390 15.663 0.6777 -1.1096 0.3462 +12080TIP3 OH291631 11.184 5.562 12.867 0.4765 -0.2802 -0.0785 +12080TIP3 H191632 11.276 5.534 12.870 0.4557 -0.3750 -0.3139 +12080TIP3 H291633 11.168 5.580 12.775 0.9644 2.0998 0.2381 +12081TIP3 OH291634 11.321 2.282 12.220 0.1193 -0.2018 -0.1408 +12081TIP3 H191635 11.380 2.354 12.198 0.6065 -0.4172 0.4445 +12081TIP3 H291636 11.323 2.226 12.142 -2.5216 1.8242 -1.8373 +12082TIP3 OH291637 1.240 1.749 11.561 -0.1293 -0.6900 -0.6672 +12082TIP3 H191638 1.153 1.736 11.524 -0.5893 -1.2765 0.5847 +12082TIP3 H291639 1.275 1.660 11.573 1.3425 -0.4622 -2.6991 +12083TIP3 OH291640 5.442 0.984 16.180 -0.3500 -0.0824 0.3355 +12083TIP3 H191641 5.462 1.076 16.194 2.7747 -0.9188 2.5244 +12083TIP3 H291642 5.519 0.949 16.133 -1.0718 -1.7109 0.2859 +12084TIP3 OH291643 2.432 0.675 15.111 -0.0904 -0.4043 -0.5810 +12084TIP3 H191644 2.441 0.595 15.059 1.5189 -1.8140 1.6271 +12084TIP3 H291645 2.346 0.709 15.089 -1.1046 -3.0957 -1.2045 +12085TIP3 OH291646 7.991 9.545 15.579 -0.3754 -0.3373 -0.1807 +12085TIP3 H191647 7.915 9.564 15.524 0.3606 -0.3600 -1.2403 +12085TIP3 H291648 8.048 9.621 15.568 0.9185 -1.4319 -1.5013 +12086TIP3 OH291649 8.735 1.873 10.437 -0.3566 0.6540 -0.9281 +12086TIP3 H191650 8.831 1.879 10.436 -0.2664 1.5179 2.0930 +12086TIP3 H291651 8.717 1.789 10.479 -0.6813 2.3832 2.8439 +12087TIP3 OH291652 4.460 5.294 13.818 -0.3185 0.4982 -0.5239 +12087TIP3 H191653 4.516 5.243 13.759 2.4071 2.0516 0.5674 +12087TIP3 H291654 4.404 5.345 13.759 -0.9309 -1.3691 -1.6424 +12088TIP3 OH291655 1.312 4.704 11.485 -0.3652 0.4326 0.1193 +12088TIP3 H191656 1.394 4.674 11.522 -0.3288 0.7309 0.2894 +12088TIP3 H291657 1.261 4.734 11.560 -0.6667 0.1630 0.0266 +12089TIP3 OH291658 2.148 5.511 11.962 0.1304 0.0042 -0.3597 +12089TIP3 H191659 2.130 5.587 12.017 -0.0007 0.0455 -0.4598 +12089TIP3 H291660 2.205 5.546 11.893 -2.3407 0.7225 -2.1631 +12090TIP3 OH291661 7.365 4.095 11.962 0.0604 -0.0285 0.1365 +12090TIP3 H191662 7.331 4.181 11.986 0.4868 -0.0244 0.7543 +12090TIP3 H291663 7.293 4.035 11.980 0.4154 -0.0511 1.6444 +12091TIP3 OH291664 3.311 4.349 12.295 -0.0456 -0.2034 -0.5429 +12091TIP3 H191665 3.243 4.307 12.347 0.3440 -1.2140 -0.8270 +12091TIP3 H291666 3.264 4.391 12.222 -0.6771 1.8561 0.9567 +12092TIP3 OH291667 3.185 10.147 12.754 0.0962 0.5586 -0.6039 +12092TIP3 H191668 3.182 10.224 12.811 0.5747 -0.6369 1.1145 +12092TIP3 H291669 3.120 10.165 12.686 -1.2286 1.6251 0.8617 +12093TIP3 OH291670 9.519 1.914 8.870 0.6215 -0.4469 0.3763 +12093TIP3 H191671 9.595 1.881 8.823 0.8792 -0.6347 0.9148 +12093TIP3 H291672 9.551 1.993 8.915 0.4011 -0.3137 0.2992 +12094TIP3 OH291673 6.151 10.669 15.071 0.1889 -0.3848 -0.6167 +12094TIP3 H191674 6.122 10.627 14.991 1.6066 1.1505 -2.0191 +12094TIP3 H291675 6.244 10.646 15.079 0.7447 1.5267 -0.8857 +12095TIP3 OH291676 5.590 6.533 10.553 -0.4431 -0.0623 0.4605 +12095TIP3 H191677 5.659 6.473 10.526 -1.3331 -1.0487 0.2614 +12095TIP3 H291678 5.547 6.559 10.472 -0.1213 0.7697 0.5576 +12096TIP3 OH291679 7.836 6.812 12.104 -0.0007 -0.1330 -0.3719 +12096TIP3 H191680 7.869 6.850 12.022 -0.0367 -0.4452 -0.5319 +12096TIP3 H291681 7.855 6.878 12.170 -0.3218 0.2905 -0.6952 +12097TIP3 OH291682 2.113 9.770 10.657 0.3886 -0.0702 -0.5078 +12097TIP3 H191683 2.066 9.687 10.656 2.0414 -1.0697 -2.5211 +12097TIP3 H291684 2.059 9.830 10.607 -0.4995 -0.0900 0.3990 +12098TIP3 OH291685 6.774 0.188 15.172 -0.1724 0.1597 -0.0804 +12098TIP3 H191686 6.707 0.226 15.115 -0.6598 0.7338 0.8369 +12098TIP3 H291687 6.840 0.257 15.181 -0.5065 0.3963 0.6879 +12099TIP3 OH291688 6.000 8.376 10.841 -0.7539 0.1593 0.2173 +12099TIP3 H191689 5.923 8.376 10.784 -0.3957 0.3510 -0.2760 +12099TIP3 H291690 6.074 8.371 10.781 -0.3499 0.9468 0.6386 +12100TIP3 OH291691 4.096 1.192 10.427 -0.1137 -0.0380 0.0002 +12100TIP3 H191692 4.009 1.220 10.400 -0.1031 -0.8450 -0.9299 +12100TIP3 H291693 4.143 1.274 10.447 -2.0590 0.3628 3.9196 +12101TIP3 OH291694 8.920 8.446 10.427 -0.1306 0.2991 0.1603 +12101TIP3 H191695 8.978 8.497 10.371 -1.5936 -0.1683 -1.8719 +12101TIP3 H291696 8.963 8.360 10.434 1.1069 0.9640 1.5990 +12102TIP3 OH291697 4.724 11.344 9.382 -0.0102 0.4508 -0.4735 +12102TIP3 H191698 4.752 11.409 9.446 -0.6736 -0.1350 0.4246 +12102TIP3 H291699 4.702 11.267 9.434 3.3471 -1.5134 -1.6338 +12103TIP3 OH291700 9.814 1.559 14.490 0.3894 -0.2033 0.1983 +12103TIP3 H191701 9.733 1.603 14.463 -0.8626 1.3179 5.3266 +12103TIP3 H291702 9.788 1.468 14.503 0.3781 -0.3936 -1.0216 +12104TIP3 OH291703 5.714 11.145 16.604 -0.0073 0.0005 -0.1393 +12104TIP3 H191704 5.685 11.109 16.520 0.9753 0.1958 -0.5795 +12104TIP3 H291705 5.663 11.098 16.669 -0.5872 -0.3548 -0.8379 +12105TIP3 OH291706 8.471 5.756 14.660 0.0354 -0.0687 -0.6296 +12105TIP3 H191707 8.519 5.820 14.712 -1.6899 0.9533 -0.2243 +12105TIP3 H291708 8.408 5.717 14.721 -2.3739 1.5032 -1.9457 +12106TIP3 OH291709 5.520 8.604 15.488 0.5120 0.1187 0.0736 +12106TIP3 H191710 5.475 8.525 15.518 1.2742 0.3634 1.9846 +12106TIP3 H291711 5.481 8.623 15.403 -1.5926 -0.7837 0.7783 +12107TIP3 OH291712 7.502 6.204 13.283 0.1957 0.5777 0.2472 +12107TIP3 H191713 7.546 6.268 13.338 1.2165 1.4369 -1.4949 +12107TIP3 H291714 7.474 6.253 13.205 -0.4456 -0.7610 -0.4054 +12108TIP3 OH291715 10.931 8.902 14.857 0.3532 0.2991 -0.2635 +12108TIP3 H191716 10.905 8.992 14.836 -1.0178 -0.1189 -0.4933 +12108TIP3 H291717 10.906 8.851 14.780 -0.0164 -0.4599 0.3386 +12109TIP3 OH291718 0.577 5.700 9.166 0.3850 0.5969 0.2090 +12109TIP3 H191719 0.546 5.683 9.255 -2.5195 1.7801 -0.4605 +12109TIP3 H291720 0.618 5.787 9.171 1.5291 0.0627 0.6101 +12110TIP3 OH291721 7.486 4.970 15.207 0.0879 0.1135 0.5388 +12110TIP3 H191722 7.559 4.911 15.189 -0.2042 0.3116 -1.5811 +12110TIP3 H291723 7.409 4.923 15.176 -0.9445 -0.5459 3.7150 +12111TIP3 OH291724 10.461 0.334 8.819 -0.2537 0.4287 -0.2931 +12111TIP3 H191725 10.529 0.269 8.803 -0.5114 0.0698 0.0443 +12111TIP3 H291726 10.488 0.410 8.768 -0.0234 0.0087 -0.8044 +12112TIP3 OH291727 10.177 9.160 9.147 0.1322 -0.0806 0.3320 +12112TIP3 H191728 10.216 9.196 9.067 1.1860 -0.0815 0.8223 +12112TIP3 H291729 10.084 9.151 9.127 0.3917 -0.1320 -0.9071 +12113TIP3 OH291730 6.624 11.634 10.825 0.3934 0.3279 -0.5886 +12113TIP3 H191731 6.625 11.540 10.844 -1.1824 0.6547 1.4182 +12113TIP3 H291732 6.713 11.663 10.844 0.3245 -0.4019 1.0640 +12114TIP3 OH291733 9.226 3.785 14.719 -0.4813 0.0821 0.8017 +12114TIP3 H191734 9.179 3.718 14.768 -0.7534 -1.6287 -1.6221 +12114TIP3 H291735 9.318 3.763 14.729 -0.4899 0.2488 1.2399 +12115TIP3 OH291736 1.644 1.874 10.095 -0.0854 0.3995 -0.0248 +12115TIP3 H191737 1.597 1.857 10.013 -1.2511 1.9528 0.2812 +12115TIP3 H291738 1.730 1.908 10.067 -0.8012 1.7839 -0.6428 +12116TIP3 OH291739 9.580 2.261 11.582 -0.3146 -0.2158 0.1729 +12116TIP3 H191740 9.615 2.339 11.540 0.5283 -1.0449 -0.7213 +12116TIP3 H291741 9.634 2.250 11.660 -1.0787 0.6329 0.8367 +12117TIP3 OH291742 11.066 6.450 11.979 0.2979 0.2098 0.3171 +12117TIP3 H191743 11.067 6.498 11.896 -0.3468 0.6293 0.5395 +12117TIP3 H291744 10.973 6.447 12.003 0.3987 -0.5908 0.6350 +12118TIP3 OH291745 1.426 8.438 14.508 0.1384 0.3631 -0.3131 +12118TIP3 H191746 1.490 8.508 14.505 2.8174 -1.9371 -1.1892 +12118TIP3 H291747 1.407 8.427 14.601 0.8604 1.2120 -0.0553 +12119TIP3 OH291748 2.217 5.288 12.914 0.3342 0.0954 0.0077 +12119TIP3 H191749 2.310 5.293 12.895 0.5618 -2.8333 -0.1402 +12119TIP3 H291750 2.210 5.313 13.006 1.4402 -0.5551 0.2901 +12120TIP3 OH291751 10.854 0.939 14.790 -0.0373 0.1099 -0.4014 +12120TIP3 H191752 10.925 0.879 14.769 0.2761 -0.0014 0.8749 +12120TIP3 H291753 10.775 0.885 14.784 0.0515 0.0473 -1.0830 +12121TIP3 OH291754 1.990 2.334 7.641 0.0155 0.2074 -0.0862 +12121TIP3 H191755 2.067 2.350 7.694 -0.4196 -0.4183 0.7602 +12121TIP3 H291756 1.958 2.248 7.669 -0.8483 0.3434 -0.5882 +12122TIP3 OH291757 3.423 6.196 12.775 0.0321 -0.7253 0.3720 +12122TIP3 H191758 3.380 6.275 12.806 1.4331 0.5911 -0.9156 +12122TIP3 H291759 3.404 6.131 12.843 0.2947 1.1677 2.3675 +12123TIP3 OH291760 4.800 3.243 14.102 0.3702 -0.1086 0.7447 +12123TIP3 H191761 4.713 3.207 14.122 0.3865 -0.4045 0.2775 +12123TIP3 H291762 4.787 3.337 14.099 -0.1116 -0.1950 -0.1562 +12124TIP3 OH291763 1.155 8.328 13.837 0.4112 -0.1087 -0.2818 +12124TIP3 H191764 1.179 8.275 13.913 0.9553 -0.5828 -0.7697 +12124TIP3 H291765 1.231 8.385 13.823 -0.5566 1.5470 0.8454 +12125TIP3 OH291766 7.593 1.083 15.542 0.4139 -0.2400 -0.1899 +12125TIP3 H191767 7.537 1.008 15.524 -0.1638 0.6112 -2.1679 +12125TIP3 H291768 7.547 1.130 15.612 1.9417 -2.8262 2.8135 +12126TIP3 OH291769 2.139 3.452 12.197 -0.1696 0.6746 -0.5213 +12126TIP3 H191770 2.054 3.489 12.172 -0.5180 0.8365 0.8111 +12126TIP3 H291771 2.200 3.483 12.130 -1.1694 0.5002 -1.5377 +12127TIP3 OH291772 0.164 5.156 7.615 -0.1685 -0.3405 0.0121 +12127TIP3 H191773 0.158 5.251 7.605 0.3224 -0.2788 0.2759 +12127TIP3 H291774 0.082 5.131 7.657 -0.8523 -0.1997 -1.1767 +12128TIP3 OH291775 6.847 8.484 14.704 -0.1962 1.1254 0.3693 +12128TIP3 H191776 6.774 8.446 14.753 -0.6196 -2.0123 -2.2974 +12128TIP3 H291777 6.808 8.553 14.650 -0.5997 1.4586 1.0863 +12129TIP3 OH291778 4.406 3.553 10.765 0.4262 0.3108 0.1282 +12129TIP3 H191779 4.431 3.625 10.707 2.5142 0.4121 1.0496 +12129TIP3 H291780 4.412 3.475 10.711 0.9510 0.5478 -0.1590 +12130TIP3 OH291781 11.614 9.207 13.802 -0.0495 -0.4116 -0.7909 +12130TIP3 H191782 11.709 9.194 13.795 -0.3743 -3.2305 -0.8817 +12130TIP3 H291783 11.586 9.146 13.871 -1.7843 0.5681 -0.5603 +12131TIP3 OH291784 11.644 5.810 11.804 -0.3203 0.1817 -0.4368 +12131TIP3 H191785 11.625 5.796 11.897 -0.0927 2.1892 -0.0468 +12131TIP3 H291786 11.566 5.778 11.759 0.3006 -2.5621 0.2442 +12132TIP3 OH291787 6.606 4.083 14.455 0.3591 -0.4710 0.0076 +12132TIP3 H191788 6.626 4.150 14.390 0.4822 -1.1558 -0.6741 +12132TIP3 H291789 6.671 4.096 14.524 -0.5333 1.0529 0.6188 +12133TIP3 OH291790 4.803 6.370 10.312 0.4113 0.1969 0.8349 +12133TIP3 H191791 4.811 6.287 10.265 1.1355 0.3916 0.6024 +12133TIP3 H291792 4.789 6.435 10.243 0.9981 0.4173 0.9202 +12134TIP3 OH291793 8.921 6.704 11.055 0.3281 0.3153 0.3614 +12134TIP3 H191794 8.893 6.694 11.146 0.7321 0.1842 0.4769 +12134TIP3 H291795 8.916 6.615 11.019 -3.3366 0.8583 -0.8297 +12135TIP3 OH291796 2.193 10.475 11.143 -0.1387 -0.1359 -0.3639 +12135TIP3 H191797 2.257 10.543 11.165 1.2480 -1.5550 0.1825 +12135TIP3 H291798 2.123 10.485 11.207 1.5399 -1.1356 1.7441 +12136TIP3 OH291799 2.821 7.169 11.929 0.9805 0.0138 0.0317 +12136TIP3 H191800 2.860 7.151 12.015 0.6567 -0.7274 0.0313 +12136TIP3 H291801 2.749 7.105 11.922 1.3949 -0.3436 -1.0495 +12137TIP3 OH291802 6.058 6.650 11.878 0.3631 0.9224 -0.1508 +12137TIP3 H191803 6.019 6.599 11.948 -0.8197 0.9709 -0.7466 +12137TIP3 H291804 6.124 6.592 11.840 1.2631 1.0210 1.1920 +12138TIP3 OH291805 2.557 6.089 9.764 -0.2752 0.1310 -0.1429 +12138TIP3 H191806 2.530 6.126 9.680 -0.0888 1.2824 0.2994 +12138TIP3 H291807 2.652 6.099 9.765 -0.0571 -1.5816 -0.5809 +12139TIP3 OH291808 3.977 6.972 8.540 -0.2767 -0.0914 -0.2946 +12139TIP3 H191809 3.894 7.013 8.565 0.4544 1.9512 -1.0111 +12139TIP3 H291810 4.025 7.041 8.494 1.2855 -1.6200 -1.0769 +12140TIP3 OH291811 3.687 10.429 12.837 -0.0873 0.4495 0.0750 +12140TIP3 H191812 3.632 10.435 12.758 0.2598 1.6833 -0.1081 +12140TIP3 H291813 3.701 10.521 12.862 -1.4533 0.0814 2.4879 +12141TIP3 OH291814 3.774 1.886 11.985 0.1514 -0.3176 -0.6533 +12141TIP3 H191815 3.735 1.973 11.993 1.2232 0.2541 -1.2940 +12141TIP3 H291816 3.710 1.827 12.023 -1.6898 0.4661 -2.3451 +12142TIP3 OH291817 6.419 2.631 12.927 -0.0864 0.3966 0.3196 +12142TIP3 H191818 6.431 2.724 12.908 -0.8527 0.4193 -0.0586 +12142TIP3 H291819 6.470 2.617 13.008 1.5718 0.7241 -0.6177 +12143TIP3 OH291820 10.794 1.688 14.363 -0.0096 0.0621 -0.0958 +12143TIP3 H191821 10.729 1.619 14.371 1.0713 -1.0154 -0.2702 +12143TIP3 H291822 10.834 1.694 14.450 -2.2920 2.8111 0.9152 +12144TIP3 OH291823 5.063 7.165 15.967 0.2447 -0.0950 -0.1523 +12144TIP3 H191824 5.071 7.233 15.901 1.1571 1.1197 1.1463 +12144TIP3 H291825 5.009 7.204 16.036 0.5214 -0.7882 0.4734 +12145TIP3 OH291826 8.681 7.819 12.363 0.0191 -0.0266 -0.1600 +12145TIP3 H191827 8.756 7.828 12.421 -0.7189 2.7890 0.5387 +12145TIP3 H291828 8.717 7.828 12.274 0.7533 -0.9710 0.0368 +12146TIP3 OH291829 5.038 9.148 15.931 0.0803 0.4181 0.6346 +12146TIP3 H191830 5.093 9.100 15.993 -0.7755 -0.9932 0.3384 +12146TIP3 H291831 4.955 9.161 15.978 -0.8134 -1.2629 -0.4124 +12147TIP3 OH291832 11.027 7.228 12.862 -0.3468 -0.6454 0.0315 +12147TIP3 H191833 10.952 7.270 12.820 -0.0840 -0.8953 -0.7089 +12147TIP3 H291834 11.097 7.293 12.856 -0.8320 0.1035 1.8889 +12148TIP3 OH291835 9.186 1.047 15.480 0.5734 -0.3712 -0.3502 +12148TIP3 H191836 9.273 1.071 15.512 0.3013 0.8301 -0.4366 +12148TIP3 H291837 9.142 1.131 15.467 -0.6523 -0.9654 -0.1790 +12149TIP3 OH291838 6.136 0.950 15.725 -0.7069 -0.0560 0.2392 +12149TIP3 H191839 6.201 1.016 15.702 -1.0175 0.0559 -0.3358 +12149TIP3 H291840 6.109 0.912 15.641 -1.9508 0.4431 0.3804 +12150TIP3 OH291841 1.140 3.601 8.582 -0.4682 -0.4130 -0.0640 +12150TIP3 H191842 1.125 3.518 8.538 0.2835 -0.0747 -0.9929 +12150TIP3 H291843 1.057 3.620 8.626 -1.5573 -0.3627 -2.0495 +12151TIP3 OH291844 6.865 3.474 15.394 1.1259 0.0510 -0.0795 +12151TIP3 H191845 6.856 3.436 15.307 0.0372 -0.5041 0.2634 +12151TIP3 H291846 6.952 3.445 15.423 1.9097 1.0142 -1.3145 +12152TIP3 OH291847 11.042 0.379 15.330 0.2170 0.8344 -0.0844 +12152TIP3 H191848 11.112 0.326 15.294 2.1994 0.8856 3.2353 +12152TIP3 H291849 11.085 0.436 15.394 -2.8343 0.3075 2.7807 +12153TIP3 OH291850 9.900 9.661 8.974 -0.2654 0.0249 0.1973 +12153TIP3 H191851 9.870 9.622 8.893 1.5469 -0.4715 -0.2622 +12153TIP3 H291852 9.991 9.685 8.958 -0.7555 2.8930 1.0199 +12154TIP3 OH291853 0.110 5.497 10.543 -0.3688 0.1301 -0.3797 +12154TIP3 H191854 0.108 5.401 10.544 1.4222 0.0188 1.3974 +12154TIP3 H291855 0.201 5.519 10.524 -0.5162 1.4311 0.2611 +12155TIP3 OH291856 5.907 8.268 16.225 0.5331 -0.8247 0.5913 +12155TIP3 H191857 5.970 8.202 16.253 -0.0331 -2.0093 -0.7979 +12155TIP3 H291858 5.859 8.227 16.153 -0.1627 0.9351 -0.0145 +12156TIP3 OH291859 5.693 1.983 13.840 0.1743 0.1368 0.2989 +12156TIP3 H191860 5.613 1.956 13.884 0.1210 1.5079 1.1110 +12156TIP3 H291861 5.696 2.078 13.851 -0.0745 0.6794 -3.0883 +12157TIP3 OH291862 4.135 8.715 13.201 -0.0242 -0.3360 0.1371 +12157TIP3 H191863 4.065 8.665 13.243 -0.4616 -1.5269 -1.9116 +12157TIP3 H291864 4.104 8.806 13.205 -1.4250 -0.7708 -0.1994 +12158TIP3 OH291865 9.833 7.977 11.181 -0.0577 0.0258 -0.0599 +12158TIP3 H191866 9.862 8.027 11.257 -3.4356 1.1603 0.6520 +12158TIP3 H291867 9.778 7.908 11.218 -1.5651 0.4459 -1.4117 +12159TIP3 OH291868 5.345 9.549 16.008 -0.0845 0.1111 0.7323 +12159TIP3 H191869 5.348 9.633 16.054 -0.5011 0.8845 -0.6076 +12159TIP3 H291870 5.253 9.537 15.987 0.1358 -0.1000 -0.1241 +12160TIP3 OH291871 3.167 11.021 8.365 0.0523 0.3421 0.5471 +12160TIP3 H191872 3.258 11.037 8.339 -0.1851 1.3109 0.2590 +12160TIP3 H291873 3.138 10.949 8.309 0.7993 -0.3455 1.0221 +12161TIP3 OH291874 3.997 9.745 14.055 0.4111 0.3710 -0.2871 +12161TIP3 H191875 4.069 9.685 14.077 -0.2135 -0.0514 0.6374 +12161TIP3 H291876 3.937 9.691 14.003 0.8837 0.8071 -1.3206 +12162TIP3 OH291877 10.534 0.610 8.668 -0.1315 0.1977 -0.1235 +12162TIP3 H191878 10.497 0.664 8.739 -0.7865 -1.9641 1.2670 +12162TIP3 H291879 10.476 0.626 8.594 0.1646 1.9931 -0.0176 +12163TIP3 OH291880 7.062 11.049 12.784 0.6394 0.0785 0.1342 +12163TIP3 H191881 7.154 11.044 12.760 0.7239 1.4140 0.1382 +12163TIP3 H291882 7.050 10.977 12.846 1.5175 -0.4980 -0.3365 +12164TIP3 OH291883 7.175 3.273 9.849 -0.3893 0.0635 -0.1006 +12164TIP3 H191884 7.254 3.232 9.883 -1.0858 -0.9705 0.3147 +12164TIP3 H291885 7.150 3.337 9.916 -0.1600 0.0652 -0.0162 +12165TIP3 OH291886 2.314 9.955 15.000 0.3737 0.0267 0.2643 +12165TIP3 H191887 2.279 9.869 15.023 -0.3492 0.1927 -0.1701 +12165TIP3 H291888 2.263 9.982 14.923 0.1187 1.1426 0.8022 +12166TIP3 OH291889 11.110 9.440 11.803 -0.7550 1.0400 -0.2477 +12166TIP3 H191890 11.094 9.353 11.765 -0.9321 0.8983 0.1488 +12166TIP3 H291891 11.191 9.469 11.762 -0.6663 0.6656 -0.3421 +12167TIP3 OH291892 5.358 6.239 12.213 0.1979 -0.2270 0.2885 +12167TIP3 H191893 5.286 6.235 12.150 0.8956 1.8028 -0.7357 +12167TIP3 H291894 5.315 6.256 12.297 -0.6804 -2.0821 0.2758 +12168TIP3 OH291895 8.813 0.560 11.152 -0.5301 -0.0726 0.1826 +12168TIP3 H191896 8.892 0.596 11.194 1.2799 -0.9764 -2.2118 +12168TIP3 H291897 8.779 0.497 11.215 0.9374 0.0299 1.1241 +12169TIP3 OH291898 5.993 7.342 10.519 0.7313 0.2039 0.0504 +12169TIP3 H191899 6.022 7.301 10.438 0.2261 -0.2752 0.1038 +12169TIP3 H291900 6.000 7.274 10.585 0.5118 0.3939 0.2738 +12170TIP3 OH291901 0.877 2.590 8.394 0.0965 0.5463 -0.3483 +12170TIP3 H191902 0.903 2.590 8.302 1.3081 -1.9564 -0.1036 +12170TIP3 H291903 0.922 2.665 8.433 1.1321 0.4986 -1.4163 +12171TIP3 OH291904 0.542 9.229 13.889 0.1425 0.3621 0.3582 +12171TIP3 H191905 0.579 9.144 13.866 1.7383 0.7020 1.4635 +12171TIP3 H291906 0.544 9.231 13.985 -0.8073 1.2564 0.3759 +12172TIP3 OH291907 6.117 4.498 9.744 0.2720 -0.0461 -0.1576 +12172TIP3 H191908 6.207 4.468 9.731 1.0796 1.5571 1.3625 +12172TIP3 H291909 6.090 4.456 9.826 -0.3281 -0.3890 -0.5235 +12173TIP3 OH291910 6.494 10.039 13.093 -0.0111 -1.0435 -0.1134 +12173TIP3 H191911 6.565 10.104 13.097 -0.5815 -0.4726 2.6760 +12173TIP3 H291912 6.466 10.040 13.002 0.2664 2.3730 -0.2954 +12174TIP3 OH291913 2.192 4.103 13.302 0.5508 -0.4038 -0.5592 +12174TIP3 H191914 2.205 4.041 13.374 -0.1721 -1.1774 -1.0794 +12174TIP3 H291915 2.137 4.057 13.240 0.0737 0.7366 -1.0143 +12175TIP3 OH291916 3.032 3.591 13.561 -0.1533 -0.9587 0.3831 +12175TIP3 H191917 3.007 3.585 13.653 -0.0397 -0.9448 0.4158 +12175TIP3 H291918 3.124 3.564 13.560 0.8464 2.0316 0.7535 +12176TIP3 OH291919 10.419 8.365 16.085 -0.4264 -0.2671 -0.1141 +12176TIP3 H191920 10.437 8.395 16.174 0.6182 0.4566 -0.5488 +12176TIP3 H291921 10.330 8.330 16.089 -1.3966 2.0715 0.6531 +12177TIP3 OH291922 4.714 5.016 11.126 0.2467 0.3845 0.1124 +12177TIP3 H191923 4.730 4.922 11.134 -0.3756 0.0926 -1.6914 +12177TIP3 H291924 4.640 5.032 11.184 -0.9144 -0.6484 -1.0032 +12178TIP3 OH291925 3.181 8.593 10.245 0.3864 0.0490 -0.6253 +12178TIP3 H191926 3.103 8.562 10.199 -1.1307 -1.0699 2.4165 +12178TIP3 H291927 3.166 8.687 10.255 -1.1165 -0.2812 0.6941 +12179TIP3 OH291928 5.835 11.306 12.804 -0.2031 -0.6067 0.0405 +12179TIP3 H191929 5.806 11.242 12.739 -2.1832 1.5984 -1.4521 +12179TIP3 H291930 5.754 11.344 12.838 0.8504 -0.3973 2.4918 +12180TIP3 OH291931 11.672 10.966 8.398 0.2902 0.1005 0.0190 +12180TIP3 H191932 11.611 11.019 8.448 -1.8031 -1.0334 -1.1965 +12180TIP3 H291933 11.678 11.010 8.313 -1.9995 -1.8332 -1.2439 +12181TIP3 OH291934 5.928 11.331 13.494 -0.1483 0.5004 0.7331 +12181TIP3 H191935 5.834 11.346 13.502 -0.1810 1.5144 -0.9885 +12181TIP3 H291936 5.936 11.269 13.421 0.4940 -0.3970 1.5340 +12182TIP3 OH291937 4.765 5.529 8.919 0.4490 0.2103 0.3265 +12182TIP3 H191938 4.707 5.453 8.917 -1.1075 1.3581 -0.7954 +12182TIP3 H291939 4.710 5.601 8.950 0.8702 1.5805 -1.8550 +12183TIP3 OH291940 3.260 2.821 13.843 -0.4546 0.0304 -0.6711 +12183TIP3 H191941 3.243 2.868 13.762 -0.7766 -0.4870 -0.9072 +12183TIP3 H291942 3.179 2.830 13.894 -0.4150 -0.0283 -0.5963 +12184TIP3 OH291943 10.669 3.420 7.687 0.0900 -0.1860 -0.9966 +12184TIP3 H191944 10.733 3.456 7.625 0.7013 -0.5143 -0.5608 +12184TIP3 H291945 10.590 3.473 7.673 1.0628 1.5557 -0.1431 +12185TIP3 OH291946 6.299 1.788 8.990 -0.1887 -0.1304 0.1723 +12185TIP3 H191947 6.389 1.761 8.974 0.4948 2.0080 0.0639 +12185TIP3 H291948 6.249 1.746 8.920 0.7639 -1.0677 0.0284 +12186TIP3 OH291949 8.501 8.366 13.926 -0.1521 -0.0356 -0.1315 +12186TIP3 H191950 8.574 8.337 13.980 2.0472 1.2664 -2.1985 +12186TIP3 H291951 8.479 8.290 13.872 -0.0241 -0.3076 0.1953 +12187TIP3 OH291952 3.198 5.374 13.407 0.4230 -0.1669 0.3311 +12187TIP3 H191953 3.202 5.442 13.475 -0.5232 0.6413 -0.3980 +12187TIP3 H291954 3.230 5.418 13.328 0.3180 -0.7356 -0.0284 +12188TIP3 OH291955 0.324 9.635 13.195 0.4758 0.1483 -0.4818 +12188TIP3 H191956 0.403 9.671 13.236 -0.2149 1.3014 -0.1102 +12188TIP3 H291957 0.252 9.665 13.250 -0.3038 -0.0385 -1.3672 +12189TIP3 OH291958 8.843 9.871 15.617 -0.1832 -0.3181 0.3512 +12189TIP3 H191959 8.856 9.792 15.565 0.5956 -0.6217 0.9713 +12189TIP3 H291960 8.757 9.861 15.656 -1.2669 0.4165 -1.6855 +12190TIP3 OH291961 0.376 2.120 15.014 0.4139 0.4129 0.0154 +12190TIP3 H191962 0.361 2.146 14.923 0.9290 -0.3719 -0.2982 +12190TIP3 H291963 0.427 2.040 15.009 -2.1111 -1.3999 0.9146 +12191TIP3 OH291964 6.661 9.232 10.450 -0.2221 0.2564 0.2616 +12191TIP3 H191965 6.720 9.229 10.525 -1.8079 -2.6408 1.5863 +12191TIP3 H291966 6.588 9.288 10.479 -0.2451 0.1574 0.3940 +12192TIP3 OH291967 3.675 11.445 12.109 -0.0791 0.5598 -0.0034 +12192TIP3 H191968 3.754 11.396 12.087 -0.5881 0.0757 -0.8421 +12192TIP3 H291969 3.682 11.462 12.202 0.5893 -0.2529 0.1066 +12193TIP3 OH291970 3.083 9.266 11.303 0.0427 -0.5274 0.1767 +12193TIP3 H191971 3.076 9.361 11.314 0.0844 -0.6660 1.6672 +12193TIP3 H291972 3.077 9.252 11.209 0.6315 1.0059 -0.1204 +12194TIP3 OH291973 0.986 5.676 14.006 0.3820 -0.0334 0.3610 +12194TIP3 H191974 0.941 5.609 14.058 1.9326 -0.5946 1.0352 +12194TIP3 H291975 1.049 5.627 13.954 1.0597 0.8358 0.3514 +12195TIP3 OH291976 7.340 5.331 14.583 -0.8232 -0.4418 0.2368 +12195TIP3 H191977 7.311 5.240 14.583 -0.5062 -0.5676 1.4679 +12195TIP3 H291978 7.404 5.336 14.654 1.1568 0.1571 -1.4856 +12196TIP3 OH291979 0.495 4.146 8.230 -0.4249 -0.3758 -0.0448 +12196TIP3 H191980 0.541 4.213 8.281 -1.0386 1.2726 -1.5712 +12196TIP3 H291981 0.442 4.100 8.295 -1.6113 2.0102 0.8267 +12197TIP3 OH291982 10.398 1.254 8.709 0.6275 0.1276 0.1399 +12197TIP3 H191983 10.311 1.226 8.736 0.6304 -0.4468 -0.4402 +12197TIP3 H291984 10.445 1.268 8.791 -0.1820 1.0279 0.4739 +12198TIP3 OH291985 1.128 7.748 11.292 -0.5593 0.2310 0.0574 +12198TIP3 H191986 1.128 7.746 11.196 3.9726 -0.1544 -0.1474 +12198TIP3 H291987 1.115 7.657 11.318 -1.2454 0.2544 -0.1813 +12199TIP3 OH291988 6.295 9.282 15.218 0.1370 -0.0976 -0.0218 +12199TIP3 H191989 6.233 9.355 15.208 0.9360 0.7560 1.0649 +12199TIP3 H291990 6.253 9.222 15.279 -0.2054 -0.2124 -0.3616 +12200TIP3 OH291991 11.463 3.899 13.312 0.4119 -0.1885 0.2110 +12200TIP3 H191992 11.531 3.832 13.308 0.1307 -0.4555 -0.1500 +12200TIP3 H291993 11.508 3.976 13.346 0.9800 -0.2736 -0.3167 +12201TIP3 OH291994 11.402 9.610 12.707 -0.1052 1.0498 -0.4085 +12201TIP3 H191995 11.492 9.587 12.683 -0.2314 -0.6907 0.6783 +12201TIP3 H291996 11.365 9.647 12.626 0.9623 -0.0771 -1.4536 +12202TIP3 OH291997 11.493 11.383 8.839 -0.8091 -0.2684 -0.4408 +12202TIP3 H191998 11.462 11.316 8.901 1.7290 0.5093 1.8878 +12202TIP3 H291999 11.569 11.343 8.797 -1.5104 -0.1468 -1.9021 +12203TIP3 OH292000 5.130 5.171 12.200 0.0855 0.0149 -0.0360 +12203TIP3 H192001 5.214 5.199 12.237 1.0064 -2.9430 0.4238 +12203TIP3 H292002 5.067 5.189 12.269 0.2475 2.2943 -0.3893 +12204TIP3 OH292003 11.007 6.799 7.706 0.0669 0.2929 -0.0287 +12204TIP3 H192004 10.972 6.785 7.794 0.4508 0.6006 0.1747 +12204TIP3 H292005 10.994 6.892 7.688 3.1244 1.0639 1.1209 +12205TIP3 OH292006 5.539 4.992 12.793 0.8078 1.0970 0.3056 +12205TIP3 H192007 5.590 5.071 12.775 0.1166 1.5837 0.4551 +12205TIP3 H292008 5.450 5.015 12.767 0.7867 0.0126 -0.6452 +12206TIP3 OH292009 5.626 7.362 16.133 -0.3188 -0.2060 -0.3467 +12206TIP3 H192010 5.572 7.304 16.187 -1.5696 1.3709 0.1906 +12206TIP3 H292011 5.706 7.375 16.183 0.0561 -1.5341 -0.5464 +12207TIP3 OH292012 11.472 1.465 10.374 0.4157 -0.9000 -0.2062 +12207TIP3 H192013 11.528 1.472 10.297 0.3917 -0.2603 -0.1724 +12207TIP3 H292014 11.531 1.471 10.448 0.2911 0.1357 -0.1648 +12208TIP3 OH292015 11.615 6.664 9.640 -0.0955 -0.3607 -0.0965 +12208TIP3 H192016 11.586 6.748 9.605 1.8196 -0.1182 -1.2584 +12208TIP3 H292017 11.615 6.675 9.735 -1.8450 0.2372 -0.1431 +12209TIP3 OH292018 10.903 7.775 9.776 -0.6971 -0.1164 -0.1059 +12209TIP3 H192019 10.962 7.703 9.753 1.8088 2.0562 -1.0392 +12209TIP3 H292020 10.913 7.785 9.870 0.2361 0.0498 -0.2167 +12210TIP3 OH292021 3.174 3.129 10.061 0.0287 -0.5446 -0.0191 +12210TIP3 H192022 3.167 3.224 10.074 -1.1996 -0.6946 0.5277 +12210TIP3 H292023 3.220 3.097 10.138 -0.0580 -0.4664 0.0645 +12211TIP3 OH292024 4.321 0.114 8.175 -0.3525 -0.1041 -0.4178 +12211TIP3 H192025 4.228 0.092 8.178 -1.2638 3.1927 -0.9660 +12211TIP3 H292026 4.356 0.062 8.103 -1.1440 -3.1107 1.1864 +12212TIP3 OH292027 8.896 5.120 7.683 -0.6756 -0.8532 0.1443 +12212TIP3 H192028 8.871 5.082 7.598 -0.4605 -1.4075 0.3281 +12212TIP3 H292029 8.822 5.099 7.740 -1.0567 -0.0366 -0.0224 +12213TIP3 OH292030 7.372 2.362 9.311 -0.6803 0.6523 0.0878 +12213TIP3 H192031 7.283 2.388 9.335 -0.2306 1.0692 1.3423 +12213TIP3 H292032 7.392 2.415 9.234 -1.4339 0.7010 -0.0907 +12214TIP3 OH292033 10.630 11.023 14.657 0.4644 0.0285 0.3445 +12214TIP3 H192034 10.632 10.960 14.729 0.9518 0.9010 1.1323 +12214TIP3 H292035 10.558 11.082 14.679 0.1183 -0.1502 -0.2932 +12215TIP3 OH292036 5.693 3.832 15.115 -0.4051 -0.3379 0.6302 +12215TIP3 H192037 5.682 3.737 15.127 -0.8046 -0.2830 0.7086 +12215TIP3 H292038 5.767 3.854 15.171 0.3592 -0.7759 -0.1887 +12216TIP3 OH292039 4.306 9.983 8.501 -0.7733 -0.4239 0.2152 +12216TIP3 H192040 4.293 10.078 8.495 -0.2003 -0.2640 1.2570 +12216TIP3 H292041 4.237 9.953 8.559 -0.6407 -0.5649 0.3018 +12217TIP3 OH292042 11.596 0.647 9.670 0.1621 -0.4561 -0.4740 +12217TIP3 H192043 11.546 0.726 9.692 -0.4133 -0.2510 -2.3312 +12217TIP3 H292044 11.626 0.662 9.581 2.9382 -0.9289 0.2832 +12218TIP3 OH292045 4.834 6.047 11.283 -0.7696 -0.3550 0.1701 +12218TIP3 H192046 4.831 5.971 11.224 -0.6194 -0.4573 0.2944 +12218TIP3 H292047 4.826 6.011 11.371 -1.3356 -0.1717 0.1980 +12219TIP3 OH292048 7.068 6.466 12.885 -0.3961 -0.3221 0.6696 +12219TIP3 H192049 7.143 6.448 12.829 1.1611 0.1886 2.4816 +12219TIP3 H292050 7.012 6.388 12.876 1.8021 -2.1012 1.5089 +12220TIP3 OH292051 7.407 9.434 15.764 0.1798 0.4574 0.1357 +12220TIP3 H192052 7.431 9.497 15.696 1.5796 -0.3088 -0.1277 +12220TIP3 H292053 7.433 9.349 15.727 2.2157 0.1345 2.1205 +12221TIP3 OH292054 4.548 1.051 14.132 -1.4049 0.2974 -0.3287 +12221TIP3 H192055 4.460 1.087 14.137 -1.4780 -0.0660 1.7491 +12221TIP3 H292056 4.592 1.104 14.065 -2.6265 1.7396 -0.0334 +12222TIP3 OH292057 10.202 4.979 9.038 -0.2255 -0.1179 -0.1161 +12222TIP3 H192058 10.196 4.958 8.945 0.5973 0.6991 -0.3709 +12222TIP3 H292059 10.286 4.943 9.066 -0.2115 0.1228 0.1645 +12223TIP3 OH292060 8.757 0.374 8.831 0.1753 0.0832 0.4876 +12223TIP3 H192061 8.701 0.300 8.855 0.2276 -0.2840 -0.4626 +12223TIP3 H292062 8.841 0.333 8.808 0.5654 0.5481 1.0462 +12224TIP3 OH292063 0.911 10.932 13.063 -0.4765 -0.2696 -0.1723 +12224TIP3 H192064 0.944 10.972 13.143 1.6141 0.0411 -1.1146 +12224TIP3 H292065 0.822 10.903 13.085 -0.4844 1.0552 1.8027 +12225TIP3 OH292066 2.940 7.170 9.355 0.0305 0.7038 0.4503 +12225TIP3 H192067 2.932 7.197 9.446 -0.2248 0.5844 0.4625 +12225TIP3 H292068 2.907 7.080 9.353 -1.4827 1.2422 -0.0504 +12226TIP3 OH292069 6.375 10.460 12.022 -0.2147 0.4724 0.2953 +12226TIP3 H192070 6.422 10.392 11.973 0.8208 -0.5196 2.5112 +12226TIP3 H292071 6.423 10.466 12.105 -1.4846 2.5322 0.9354 +12227TIP3 OH292072 7.833 10.380 8.213 0.0837 -0.1929 0.1841 +12227TIP3 H192073 7.738 10.364 8.209 0.1562 -0.7924 0.6767 +12227TIP3 H292074 7.872 10.304 8.170 0.3932 -0.8376 1.5363 +12228TIP3 OH292075 6.706 10.200 13.024 0.3244 0.0444 -0.2049 +12228TIP3 H192076 6.762 10.238 12.956 0.7741 -0.1993 0.0253 +12228TIP3 H292077 6.739 10.237 13.105 0.1000 -0.0386 -0.0767 +12229TIP3 OH292078 5.221 4.085 8.558 0.4452 0.9957 0.4168 +12229TIP3 H192079 5.255 4.052 8.642 -0.1123 -0.5457 0.0715 +12229TIP3 H292080 5.131 4.111 8.578 -0.8202 -2.3641 -0.2845 +12230TIP3 OH292081 1.251 1.944 11.219 0.4522 -0.2466 0.0099 +12230TIP3 H192082 1.255 2.029 11.176 -0.4354 -0.3391 -0.2781 +12230TIP3 H292083 1.224 1.965 11.309 -0.3931 -0.2633 -0.2311 +12231TIP3 OH292084 2.284 10.094 7.404 0.5764 0.4954 -0.3628 +12231TIP3 H192085 2.258 10.063 7.318 -1.5773 -0.6575 0.6001 +12231TIP3 H292086 2.327 10.019 7.445 -0.9235 0.0408 0.4938 +12232TIP3 OH292087 7.292 7.500 13.297 -0.4650 0.0083 0.0411 +12232TIP3 H192088 7.216 7.469 13.345 0.7825 -0.4397 1.8381 +12232TIP3 H292089 7.315 7.428 13.239 -0.7235 -0.2961 0.3169 +12233TIP3 OH292090 4.200 5.406 14.106 0.5664 -0.9326 -0.5785 +12233TIP3 H192091 4.263 5.419 14.176 -3.3357 1.6889 2.9005 +12233TIP3 H292092 4.220 5.474 14.042 0.6643 0.6412 1.0584 +12234TIP3 OH292093 3.663 6.259 10.063 0.0212 0.0339 -0.2491 +12234TIP3 H192094 3.757 6.275 10.067 0.1251 -0.6510 0.1418 +12234TIP3 H292095 3.654 6.164 10.063 -0.7055 0.0790 0.8379 +12235TIP3 OH292096 10.271 7.176 8.533 -0.7870 0.5578 0.1722 +12235TIP3 H192097 10.275 7.228 8.453 0.4620 0.9374 0.4433 +12235TIP3 H292098 10.182 7.143 8.537 -0.4018 -1.1118 -2.4071 +12236TIP3 OH292099 11.478 8.332 12.743 0.0537 0.1619 -0.4635 +12236TIP3 H192100 11.401 8.331 12.800 -0.5487 -0.6162 -1.2705 +12236TIP3 H292101 11.483 8.423 12.711 -0.6072 0.1874 -0.5087 +12237TIP3 OH292102 4.556 6.712 8.801 0.0951 -0.2516 -0.4098 +12237TIP3 H192103 4.596 6.660 8.870 -2.7132 0.3032 1.8250 +12237TIP3 H292104 4.577 6.665 8.720 1.9777 -1.9382 0.9660 +12238TIP3 OH292105 7.936 7.548 10.823 -0.0746 0.2128 -0.1145 +12238TIP3 H192106 8.027 7.526 10.807 -0.4511 -2.7461 1.1725 +12238TIP3 H292107 7.925 7.635 10.785 3.6242 1.3427 0.9845 +12239TIP3 OH292108 2.344 9.506 12.596 0.2543 0.4910 0.1215 +12239TIP3 H192109 2.274 9.565 12.624 0.3080 0.5692 0.0898 +12239TIP3 H292110 2.389 9.483 12.677 -0.1457 0.0072 0.2081 +12240TIP3 OH292111 7.418 8.245 10.012 0.2899 0.2434 0.3777 +12240TIP3 H192112 7.446 8.155 9.994 -0.2694 0.1967 -0.3162 +12240TIP3 H292113 7.388 8.278 9.927 0.9567 1.2630 0.5215 +12241TIP3 OH292114 0.555 11.385 8.089 -0.1871 0.5458 0.4709 +12241TIP3 H192115 0.638 11.432 8.089 1.1734 -1.7140 0.7636 +12241TIP3 H292116 0.544 11.357 7.998 -0.6521 0.8457 0.4320 +12242TIP3 OH292117 7.091 8.077 11.691 -0.2124 0.3837 -0.4203 +12242TIP3 H192118 7.105 8.161 11.735 0.9166 0.2144 -0.4225 +12242TIP3 H292119 7.164 8.070 11.629 1.1201 -1.6330 1.2238 +12243TIP3 OH292120 0.399 10.588 11.796 0.1931 0.7097 0.2753 +12243TIP3 H192121 0.375 10.544 11.715 -0.2750 3.1605 -1.0158 +12243TIP3 H292122 0.483 10.630 11.777 0.7144 0.2939 1.5143 +12244TIP3 OH292123 5.598 4.233 9.823 -0.0480 0.2011 0.3270 +12244TIP3 H192124 5.594 4.322 9.855 -0.1395 -0.5174 2.4508 +12244TIP3 H292125 5.507 4.205 9.818 0.0010 0.0814 0.0498 +12245TIP3 OH292126 0.505 2.251 9.768 -0.2076 -0.2708 0.0588 +12245TIP3 H192127 0.563 2.301 9.710 0.1956 -0.7697 0.0248 +12245TIP3 H292128 0.418 2.284 9.748 0.2003 1.6847 1.3015 +12246TIP3 OH292129 11.489 7.502 12.502 -0.1618 0.1640 -0.9623 +12246TIP3 H192130 11.527 7.414 12.497 -1.3504 -0.3623 -1.0209 +12246TIP3 H292131 11.542 7.547 12.567 1.7909 0.0951 -2.4114 +12247TIP3 OH292132 9.303 5.814 9.148 -0.1052 0.2880 -0.2838 +12247TIP3 H192133 9.302 5.869 9.227 -1.8848 -1.4913 1.0338 +12247TIP3 H292134 9.229 5.755 9.160 1.6964 -2.4019 -1.6179 +12248TIP3 OH292135 9.689 1.779 10.442 -0.0244 0.1565 0.3131 +12248TIP3 H192136 9.639 1.741 10.514 -0.4650 -0.7881 -0.4718 +12248TIP3 H292137 9.691 1.711 10.375 0.8540 0.8119 -0.3559 +12249TIP3 OH292138 2.593 4.770 11.353 0.7251 -0.4698 0.0609 +12249TIP3 H192139 2.517 4.777 11.411 0.9226 2.2065 0.1584 +12249TIP3 H292140 2.571 4.701 11.292 -1.9211 0.3694 -0.0436 +12250TIP3 OH292141 9.641 1.996 9.794 0.4370 -0.0320 -0.0825 +12250TIP3 H192142 9.560 1.961 9.831 -0.5253 1.1225 -1.0042 +12250TIP3 H292143 9.623 2.090 9.782 0.8390 -0.2463 -2.9718 +12251TIP3 OH292144 10.249 2.602 12.231 -0.2563 0.1240 0.7898 +12251TIP3 H192145 10.319 2.642 12.180 0.0706 1.1599 1.9951 +12251TIP3 H292146 10.174 2.660 12.219 -1.1245 -1.2545 -0.9124 +12252TIP3 OH292147 9.130 11.602 8.768 -0.6583 0.0841 0.2080 +12252TIP3 H192148 9.143 11.656 8.690 2.0871 -0.1036 0.4493 +12252TIP3 H292149 9.167 11.653 8.839 -1.2073 -0.6664 1.0498 +12253TIP3 OH292150 4.353 6.767 11.661 -0.4026 0.6508 -0.4034 +12253TIP3 H192151 4.269 6.721 11.668 -1.1802 2.2545 1.6658 +12253TIP3 H292152 4.418 6.696 11.657 -1.6488 -0.6550 1.0802 +12254TIP3 OH292153 7.804 6.393 9.946 0.7114 -0.4622 0.1828 +12254TIP3 H192154 7.867 6.449 9.902 2.5346 -2.7244 -0.3068 +12254TIP3 H292155 7.725 6.399 9.892 0.7954 1.6001 0.2032 +12255TIP3 OH292156 2.834 6.307 14.089 0.0218 0.0115 -0.2763 +12255TIP3 H192157 2.839 6.392 14.044 0.1787 0.7976 1.1889 +12255TIP3 H292158 2.924 6.291 14.118 -0.2633 0.0098 0.6312 +12256TIP3 OH292159 9.048 7.942 11.693 -0.0466 -0.2195 -0.2347 +12256TIP3 H192160 8.955 7.917 11.696 -0.1601 -0.0215 -1.5875 +12256TIP3 H292161 9.086 7.900 11.770 -1.2991 -0.1073 0.4785 +12257TIP3 OH292162 1.639 4.506 13.924 0.4811 -0.5818 -0.0452 +12257TIP3 H192163 1.550 4.470 13.919 -0.2054 0.7158 1.7009 +12257TIP3 H292164 1.627 4.595 13.958 2.4167 -0.1573 -0.3427 +12258TIP3 OH292165 5.971 10.608 8.985 -0.4315 -0.2737 -0.6810 +12258TIP3 H192166 6.020 10.527 8.995 0.2504 0.1398 -0.5595 +12258TIP3 H292167 5.882 10.581 8.963 -0.7307 -1.0886 1.3612 +12259TIP3 OH292168 7.020 5.469 14.505 0.7773 0.1502 -0.4086 +12259TIP3 H192169 7.063 5.485 14.589 -0.2318 0.9904 -0.0327 +12259TIP3 H292170 7.092 5.455 14.444 1.6322 1.8498 0.1392 +12260TIP3 OH292171 0.467 6.053 9.549 0.3505 0.4717 0.2530 +12260TIP3 H192172 0.380 6.020 9.573 0.9656 0.1101 2.1180 +12260TIP3 H292173 0.521 5.975 9.542 1.4838 0.8623 3.3147 +12261TIP3 OH292174 1.606 6.914 11.910 0.5138 0.0431 -0.2153 +12261TIP3 H192175 1.622 6.820 11.917 -0.5835 -0.1112 0.3034 +12261TIP3 H292176 1.681 6.954 11.954 0.4960 -0.6167 0.4330 +12262TIP3 OH292177 9.000 3.032 14.971 -0.1547 0.1736 0.1377 +12262TIP3 H192178 8.939 3.044 15.043 -1.4257 2.4281 -1.1756 +12262TIP3 H292179 9.087 3.041 15.010 -0.8103 1.2291 1.4122 +12263TIP3 OH292180 0.261 7.556 10.113 -0.4438 -0.7730 -0.1106 +12263TIP3 H192181 0.276 7.511 10.030 1.3080 0.6601 -0.6153 +12263TIP3 H292182 0.192 7.620 10.093 -1.8900 -2.1369 0.2504 +12264TIP3 OH292183 6.120 10.672 11.650 0.5300 0.0137 -0.6063 +12264TIP3 H192184 6.171 10.752 11.658 2.0393 -0.6986 -2.2819 +12264TIP3 H292185 6.142 10.621 11.728 1.0409 0.4409 -0.4715 +12265TIP3 OH292186 1.269 3.780 23.201 -0.4605 -0.2308 0.0553 +12265TIP3 H192187 1.206 3.760 23.270 -0.6296 -1.0068 -0.3164 +12265TIP3 H292188 1.270 3.876 23.196 -0.4145 -0.1628 1.1614 +12266TIP3 OH292189 5.464 0.934 12.681 0.2958 -0.5622 -0.8524 +12266TIP3 H192190 5.479 0.988 12.759 0.4893 -0.7672 -0.7470 +12266TIP3 H292191 5.408 0.989 12.625 0.2519 -0.3676 -0.6225 +12267TIP3 OH292192 4.931 9.965 8.524 0.1445 -0.7494 0.1721 +12267TIP3 H192193 4.943 9.966 8.429 1.2068 -0.1898 0.2906 +12267TIP3 H292194 4.944 10.056 8.550 -0.2759 -0.8781 0.8449 +12268TIP3 OH292195 7.617 3.044 16.103 0.6399 -0.1188 -0.4668 +12268TIP3 H192196 7.551 3.074 16.040 1.5952 -1.6092 -2.2452 +12268TIP3 H292197 7.588 2.957 16.129 1.1495 -0.1855 -0.1059 +12269TIP3 OH292198 4.626 1.593 13.471 -0.4472 0.2368 0.5982 +12269TIP3 H192199 4.619 1.606 13.376 -1.0264 -0.2875 0.5673 +12269TIP3 H292200 4.677 1.669 13.501 1.9306 -0.8285 -0.4523 +12270TIP3 OH292201 3.417 0.731 11.901 0.1210 0.7212 -0.0804 +12270TIP3 H192202 3.340 0.683 11.871 1.5309 -1.8905 0.1942 +12270TIP3 H292203 3.401 0.821 11.873 -2.3613 0.0002 -1.2925 +12271TIP3 OH292204 6.854 8.377 9.380 0.2444 -0.2543 0.0459 +12271TIP3 H192205 6.920 8.309 9.397 0.2525 -0.5136 -0.9638 +12271TIP3 H292206 6.905 8.452 9.348 0.1635 -0.0081 0.4809 +12272TIP3 OH292207 0.765 1.531 10.377 -0.3591 -0.0616 0.4140 +12272TIP3 H192208 0.751 1.509 10.284 -2.0941 0.7806 0.4258 +12272TIP3 H292209 0.855 1.561 10.381 0.1825 -1.4340 -0.7287 +12273TIP3 OH292210 3.683 2.432 13.539 0.8946 0.1281 -0.1667 +12273TIP3 H192211 3.683 2.374 13.463 -1.0242 -0.5694 0.3033 +12273TIP3 H292212 3.741 2.389 13.602 0.8501 -0.3886 -0.4744 +12274TIP3 OH292213 0.904 5.268 14.449 0.1657 0.1590 0.0883 +12274TIP3 H192214 0.891 5.305 14.362 -2.5707 1.8013 1.0629 +12274TIP3 H292215 0.951 5.186 14.434 1.3232 1.2329 -2.7179 +12275TIP3 OH292216 7.776 5.639 15.426 0.6360 -0.0457 -0.2665 +12275TIP3 H192217 7.809 5.551 15.439 0.8805 0.2168 1.0249 +12275TIP3 H292218 7.789 5.657 15.333 0.2549 -1.4854 -0.6121 +12276TIP3 OH292219 4.582 8.271 15.313 -0.6022 -0.2745 0.3280 +12276TIP3 H192220 4.510 8.319 15.273 -0.9184 -0.3415 0.8221 +12276TIP3 H292221 4.540 8.207 15.371 -0.1296 0.2057 1.2090 +12277TIP3 OH292222 8.926 9.026 12.002 -0.1997 0.1982 0.4807 +12277TIP3 H192223 8.965 9.050 12.087 0.2820 -0.1697 0.3694 +12277TIP3 H292224 8.849 8.975 12.025 -0.5896 0.8717 0.7078 +12278TIP3 OH292225 9.377 9.992 13.259 -0.1685 0.3235 -0.1932 +12278TIP3 H192226 9.383 9.974 13.166 1.4306 -1.6060 0.2089 +12278TIP3 H292227 9.302 9.941 13.288 -0.9825 1.3266 -0.4640 +12279TIP3 OH292228 10.936 9.335 8.139 -0.3920 -0.1755 -0.0799 +12279TIP3 H192229 10.845 9.361 8.127 -0.5175 -0.7104 -0.3093 +12279TIP3 H292230 10.939 9.300 8.228 0.2006 2.3561 0.9771 +12280TIP3 OH292231 1.949 7.541 11.387 -0.2496 -0.4041 0.1928 +12280TIP3 H192232 1.858 7.571 11.383 -0.4118 -0.6200 1.7271 +12280TIP3 H292233 1.944 7.454 11.424 0.4840 -1.1113 -1.2858 +12281TIP3 OH292234 5.162 2.516 14.632 -0.3307 0.4565 -0.1396 +12281TIP3 H192235 5.258 2.518 14.638 -0.2338 1.0612 -1.5926 +12281TIP3 H292236 5.139 2.596 14.586 -1.4631 -0.1404 -0.6508 +12282TIP3 OH292237 10.466 1.577 12.542 -0.1753 -0.2123 0.0865 +12282TIP3 H192238 10.537 1.626 12.500 -1.4679 2.2272 0.5834 +12282TIP3 H292239 10.406 1.556 12.471 -0.3500 0.2666 0.0903 +12283TIP3 OH292240 4.435 4.176 15.028 0.2582 -0.3570 0.3010 +12283TIP3 H192241 4.435 4.249 15.091 2.2630 1.1275 -1.2798 +12283TIP3 H292242 4.356 4.189 14.977 0.4215 0.5362 0.2598 +12284TIP3 OH292243 10.095 5.302 13.989 0.3906 0.2173 0.0225 +12284TIP3 H192244 10.014 5.331 13.948 -0.2620 0.9450 1.7257 +12284TIP3 H292245 10.084 5.324 14.082 1.1619 -2.6970 0.9058 +12285TIP3 OH292246 10.222 0.972 8.423 0.2123 0.5162 0.0405 +12285TIP3 H192247 10.136 0.930 8.426 -0.7329 2.1142 -2.2218 +12285TIP3 H292248 10.258 0.957 8.510 -0.7554 -3.3640 -0.0424 +12286TIP3 OH292249 3.602 4.650 13.347 -0.2257 -0.5004 0.0990 +12286TIP3 H192250 3.513 4.667 13.379 0.0546 2.4184 -0.3484 +12286TIP3 H292251 3.626 4.731 13.301 2.5302 -1.3532 -0.1246 +12287TIP3 OH292252 4.649 10.427 8.412 0.2070 -0.3945 0.0710 +12287TIP3 H192253 4.673 10.444 8.503 0.6331 -0.2786 -0.0608 +12287TIP3 H292254 4.620 10.335 8.412 -0.3006 -0.2409 0.4201 +12288TIP3 OH292255 11.170 2.059 13.525 0.3086 0.1395 0.6917 +12288TIP3 H192256 11.144 2.050 13.617 0.9843 -0.6031 0.8235 +12288TIP3 H292257 11.114 1.997 13.478 2.2190 -2.0129 1.0703 +12289TIP3 OH292258 3.322 2.064 9.229 0.3459 0.4024 -0.0382 +12289TIP3 H192259 3.261 2.045 9.300 2.6393 0.6425 2.1242 +12289TIP3 H292260 3.320 2.159 9.221 0.3637 0.4021 -0.0449 +12290TIP3 OH292261 2.527 3.037 8.592 -0.3448 -0.5601 0.0200 +12290TIP3 H192262 2.488 2.951 8.611 -0.3542 -0.7442 -0.7997 +12290TIP3 H292263 2.490 3.062 8.507 -0.2670 0.2145 0.2085 +12291TIP3 OH292264 3.898 10.057 9.379 0.2716 -0.5839 0.3845 +12291TIP3 H192265 3.952 10.000 9.323 1.3971 -0.0971 0.9418 +12291TIP3 H292266 3.887 10.007 9.460 0.5966 -0.3406 0.5810 +12292TIP3 OH292267 5.263 5.255 9.283 0.2481 0.0404 0.0791 +12292TIP3 H192268 5.222 5.284 9.365 0.9372 0.9615 0.1109 +12292TIP3 H292269 5.275 5.161 9.294 1.9211 0.4045 1.7618 +12293TIP3 OH292270 9.850 7.577 12.240 0.0617 0.4126 0.3605 +12293TIP3 H192271 9.813 7.625 12.314 2.2861 1.1854 1.0708 +12293TIP3 H292272 9.848 7.485 12.266 0.8270 0.6773 1.4147 +12294TIP3 OH292273 11.476 10.954 14.781 0.0313 0.0640 0.1063 +12294TIP3 H192274 11.510 11.018 14.719 -0.4678 0.7607 0.5330 +12294TIP3 H292275 11.477 10.871 14.734 0.1622 0.4855 -0.6440 +12295TIP3 OH292276 1.469 4.927 11.741 1.0944 -0.4551 0.1152 +12295TIP3 H192277 1.464 4.987 11.666 -0.2607 0.1516 0.6466 +12295TIP3 H292278 1.422 4.849 11.713 -1.9511 0.8096 1.1594 +12296TIP3 OH292279 7.157 3.904 13.664 -0.0905 -0.0605 0.4446 +12296TIP3 H192280 7.065 3.895 13.690 -0.2057 -0.8710 -0.1668 +12296TIP3 H292281 7.157 3.974 13.599 -0.7917 -1.8738 -1.6581 +12297TIP3 OH292282 8.594 7.316 11.848 -0.3696 -0.1821 -0.6175 +12297TIP3 H192283 8.654 7.249 11.816 -1.4133 -0.3317 -2.4310 +12297TIP3 H292284 8.585 7.377 11.774 -2.4993 -0.2580 -0.4828 +12298TIP3 OH292285 11.151 5.984 11.924 -0.0177 0.4628 -0.4205 +12298TIP3 H192286 11.166 6.076 11.948 0.6552 0.3512 -0.3809 +12298TIP3 H292287 11.130 5.941 12.007 2.8019 -0.0224 0.1579 +12299TIP3 OH292288 9.550 1.197 7.512 -0.5309 -1.0250 -0.0736 +12299TIP3 H192289 9.631 1.192 7.561 -0.3956 0.6485 -0.0882 +12299TIP3 H292290 9.484 1.159 7.570 -0.4512 1.2627 1.6340 +12300TIP3 OH292291 9.397 9.644 13.611 0.5565 -0.1518 0.5251 +12300TIP3 H192292 9.407 9.711 13.678 -1.2028 3.5997 -2.6040 +12300TIP3 H292293 9.303 9.638 13.596 0.5871 -3.7284 0.8412 +12301TIP3 OH292294 5.852 6.413 10.868 -0.3862 -0.6538 0.3422 +12301TIP3 H192295 5.791 6.486 10.876 -1.2744 -1.5268 2.0425 +12301TIP3 H292296 5.920 6.431 10.933 1.4027 0.4192 -1.6674 +12302TIP3 OH292297 9.334 7.359 13.177 -0.5449 -0.1687 0.5518 +12302TIP3 H192298 9.376 7.287 13.131 0.8211 0.7328 0.3449 +12302TIP3 H292299 9.343 7.338 13.270 1.1000 0.3826 0.5412 +12303TIP3 OH292300 7.228 1.262 9.667 -0.2934 0.0177 -0.6973 +12303TIP3 H192301 7.203 1.207 9.593 0.9211 0.8782 -1.7865 +12303TIP3 H292302 7.154 1.322 9.677 -0.9567 -0.8084 -0.4736 +12304TIP3 OH292303 11.547 7.984 13.773 -0.0283 -0.6388 -0.1021 +12304TIP3 H192304 11.585 7.948 13.853 2.0836 1.6164 0.0516 +12304TIP3 H292305 11.454 7.994 13.793 0.1912 -1.5070 1.5193 +12305TIP3 OH292306 5.042 11.092 7.971 -0.3999 0.5761 -0.2841 +12305TIP3 H192307 4.975 11.058 8.030 -1.0279 -1.7819 -2.1636 +12305TIP3 H292308 5.124 11.085 8.020 -0.9623 -0.7492 0.5157 +12306TIP3 OH292309 11.536 5.341 13.717 -0.3387 0.2264 -0.3529 +12306TIP3 H192310 11.441 5.351 13.712 -0.3002 0.1909 -1.3981 +12306TIP3 H292311 11.570 5.429 13.699 -0.1634 0.0900 -0.6972 +12307TIP3 OH292312 9.185 9.723 10.768 -0.3743 -0.4554 0.2779 +12307TIP3 H192313 9.106 9.749 10.721 0.6795 0.0034 -1.3137 +12307TIP3 H292314 9.186 9.627 10.762 -0.3299 -0.4086 -0.5180 +12308TIP3 OH292315 9.379 5.609 14.759 0.3626 -0.4310 0.5029 +12308TIP3 H192316 9.409 5.521 14.781 -0.8325 -1.2883 -1.0639 +12308TIP3 H292317 9.297 5.596 14.710 0.8045 1.4559 -0.9063 +12309TIP3 OH292318 10.605 9.921 9.661 0.1921 0.1069 0.2290 +12309TIP3 H192319 10.604 9.931 9.757 1.2324 0.5466 0.2146 +12309TIP3 H292320 10.521 9.882 9.640 0.0078 -0.1392 1.3464 +12310TIP3 OH292321 11.122 10.956 12.511 -0.0880 0.1890 0.0764 +12310TIP3 H192322 11.088 10.907 12.586 -0.4851 0.8024 0.3050 +12310TIP3 H292323 11.049 10.961 12.450 -0.0068 0.3771 -0.0066 +12311TIP3 OH292324 2.136 8.321 10.817 0.1188 -0.0962 -0.3384 +12311TIP3 H192325 2.113 8.281 10.901 -1.3218 -0.3687 -0.8411 +12311TIP3 H292326 2.053 8.351 10.781 0.7594 0.3075 -1.5369 +12312TIP3 OH292327 2.368 5.393 13.770 0.4286 -0.5656 0.1377 +12312TIP3 H192328 2.287 5.438 13.747 0.7157 -0.4109 -0.5913 +12312TIP3 H292329 2.360 5.306 13.729 1.6111 0.2492 -1.9708 +12313TIP3 OH292330 7.771 7.592 11.041 -0.3715 -0.0089 -0.6327 +12313TIP3 H192331 7.836 7.550 10.984 1.2198 2.0183 -0.4500 +12313TIP3 H292332 7.791 7.686 11.035 -0.4627 0.3809 2.7679 +12314TIP3 OH292333 3.526 11.571 14.641 -0.4874 0.4452 -0.1778 +12314TIP3 H192334 3.613 11.544 14.671 -1.0716 -1.1315 0.1914 +12314TIP3 H292335 3.465 11.524 14.699 -1.6135 3.2083 1.0372 +12315TIP3 OH292336 9.701 6.918 13.877 0.1450 0.1923 0.0457 +12315TIP3 H192337 9.779 6.881 13.917 -0.3330 0.4957 1.2869 +12315TIP3 H292338 9.717 7.013 13.877 -1.2949 0.5405 2.8177 +12316TIP3 OH292339 8.269 2.297 13.302 0.7954 0.2792 -0.1733 +12316TIP3 H192340 8.335 2.263 13.241 -0.7748 -0.8225 -1.3367 +12316TIP3 H292341 8.227 2.219 13.337 -0.1520 0.9704 0.2514 +12317TIP3 OH292342 0.170 5.789 15.223 -0.4651 0.2462 0.4939 +12317TIP3 H192343 0.090 5.826 15.185 -1.0996 -1.0928 0.4804 +12317TIP3 H292344 0.140 5.715 15.275 0.6805 0.3506 1.3288 +12318TIP3 OH292345 4.233 0.017 11.369 0.0319 -0.5908 0.4506 +12318TIP3 H192346 4.265 0.002 11.458 0.7539 0.6448 0.4271 +12318TIP3 H292347 4.171 0.090 11.378 1.0261 0.3802 -0.1929 +12319TIP3 OH292348 7.394 8.884 10.237 -0.1606 -0.8630 0.1127 +12319TIP3 H192349 7.313 8.916 10.277 0.0778 0.4301 -0.3961 +12319TIP3 H292350 7.385 8.789 10.237 -1.3531 -0.7634 0.7399 +12320TIP3 OH292351 10.843 4.782 8.386 0.3387 -0.2997 -0.4664 +12320TIP3 H192352 10.863 4.872 8.414 1.4995 -0.6056 -0.2356 +12320TIP3 H292353 10.821 4.736 8.467 -0.2854 -0.2212 -0.5885 +12321TIP3 OH292354 1.555 3.122 13.603 0.2020 0.2658 0.2840 +12321TIP3 H192355 1.539 3.146 13.511 0.4000 1.4428 0.5408 +12321TIP3 H292356 1.637 3.166 13.625 1.2678 -1.7013 0.4328 +12322TIP3 OH292357 0.942 3.153 9.666 -0.6302 0.6081 0.1026 +12322TIP3 H192358 0.981 3.072 9.697 -1.0351 0.6055 0.6132 +12322TIP3 H292359 0.847 3.140 9.676 -0.6911 1.2128 0.3834 +12323TIP3 OH292360 5.094 7.822 9.270 0.1403 0.4777 0.2084 +12323TIP3 H192361 5.067 7.906 9.233 0.8941 0.6939 0.1383 +12323TIP3 H292362 5.103 7.839 9.364 -2.2119 -0.1812 0.6218 +12324TIP3 OH292363 10.330 8.862 10.754 0.0498 0.3699 0.4573 +12324TIP3 H192364 10.357 8.924 10.821 -1.2204 2.3643 -0.7632 +12324TIP3 H292365 10.366 8.898 10.673 -2.4762 0.7496 -0.5901 +12325TIP3 OH292366 11.657 10.002 12.290 0.3756 0.0169 0.2307 +12325TIP3 H192367 11.749 9.992 12.266 -0.3096 -1.6929 -1.9638 +12325TIP3 H292368 11.612 10.020 12.207 -1.4665 -0.7597 1.0052 +12326TIP3 OH292369 0.705 8.270 14.157 0.7409 -0.6964 0.4770 +12326TIP3 H192370 0.745 8.356 14.169 0.7427 -0.6898 0.4227 +12326TIP3 H292371 0.774 8.216 14.119 1.3785 -1.2691 2.3241 +12327TIP3 OH292372 2.204 11.143 9.285 0.0196 -0.7205 0.7767 +12327TIP3 H192373 2.115 11.113 9.271 0.7494 -2.2363 -0.9543 +12327TIP3 H292374 2.223 11.199 9.210 0.7357 -0.9871 0.7485 +12328TIP3 OH292375 3.918 1.588 13.628 0.0185 -0.7512 0.6015 +12328TIP3 H192376 4.007 1.573 13.596 -0.2951 -0.8651 -0.2337 +12328TIP3 H292377 3.898 1.511 13.681 0.1989 -1.0104 0.2980 +12329TIP3 OH292378 6.114 7.372 10.903 0.4951 0.4064 0.0439 +12329TIP3 H192379 6.152 7.307 10.962 1.7252 2.6091 1.8983 +12329TIP3 H292380 6.023 7.381 10.932 -0.0533 -1.2908 -1.0466 +12330TIP3 OH292381 9.147 3.866 12.064 -0.4431 0.3247 0.5108 +12330TIP3 H192382 9.058 3.848 12.094 0.0044 1.4213 2.7232 +12330TIP3 H292383 9.177 3.938 12.120 1.7413 0.1678 -0.3502 +12331TIP3 OH292384 7.304 0.496 13.467 0.0504 0.2093 -0.0015 +12331TIP3 H192385 7.215 0.507 13.500 -0.0602 -1.4706 0.3808 +12331TIP3 H292386 7.294 0.445 13.387 0.4781 2.5314 -1.6229 +12332TIP3 OH292387 3.916 8.957 10.433 -0.0815 0.0832 -0.3299 +12332TIP3 H192388 3.911 9.014 10.510 1.1258 -0.2369 0.0097 +12332TIP3 H292389 3.940 9.016 10.362 1.4136 -0.0064 0.0680 +12333TIP3 OH292390 11.678 7.013 8.550 -0.0975 0.3195 0.0868 +12333TIP3 H192391 11.688 7.035 8.643 0.5903 -0.5644 0.2300 +12333TIP3 H292392 11.660 6.919 8.549 -0.2312 0.3451 -0.6733 +12334TIP3 OH292393 9.991 8.422 7.504 -0.9914 0.7840 -0.2187 +12334TIP3 H192394 9.954 8.415 7.416 0.0931 2.1387 -0.8215 +12334TIP3 H292395 10.078 8.383 7.496 -1.1741 0.2400 0.4464 +12335TIP3 OH292396 2.842 9.666 14.939 -0.2611 -0.5842 -0.0429 +12335TIP3 H192397 2.818 9.576 14.964 0.8150 -0.9177 -0.1558 +12335TIP3 H292398 2.780 9.721 14.986 -1.3958 -1.4110 -0.5269 +12336TIP3 OH292399 10.628 1.975 11.128 0.3311 0.3649 -0.1019 +12336TIP3 H192400 10.535 1.986 11.109 0.4858 0.4351 -0.8579 +12336TIP3 H292401 10.669 2.058 11.103 0.6132 0.2917 0.1042 +12337TIP3 OH292402 11.564 5.603 12.577 -0.5171 -0.1707 -0.2208 +12337TIP3 H192403 11.487 5.629 12.527 -0.2584 0.6319 -0.2184 +12337TIP3 H292404 11.580 5.676 12.637 0.9093 0.2223 -1.0033 +12338TIP3 OH292405 9.811 6.527 10.381 -0.1785 0.3774 0.1955 +12338TIP3 H192406 9.836 6.591 10.314 2.1474 0.2707 0.8917 +12338TIP3 H292407 9.853 6.446 10.353 0.6472 0.2748 1.6393 +12339TIP3 OH292408 9.005 11.074 10.493 0.2890 -0.0606 -0.3298 +12339TIP3 H192409 8.996 11.090 10.587 -0.0844 -1.8668 -0.0148 +12339TIP3 H292410 8.989 11.159 10.452 -1.0549 0.4492 1.1651 +12340TIP3 OH292411 10.307 1.653 8.950 0.3627 -0.0862 0.2990 +12340TIP3 H192412 10.308 1.677 8.858 0.5262 0.1859 0.3706 +12340TIP3 H292413 10.376 1.706 8.990 0.5805 -0.5068 0.4995 +12341TIP3 OH292414 6.305 8.813 13.368 -0.5944 0.4332 -0.2392 +12341TIP3 H192415 6.239 8.869 13.326 -0.2071 0.5895 -0.6416 +12341TIP3 H292416 6.321 8.743 13.305 -1.7467 -0.6658 0.6291 +12342TIP3 OH292417 1.009 4.596 13.315 0.2069 -0.2549 -0.4110 +12342TIP3 H192418 1.098 4.621 13.288 -0.2681 1.7175 -0.2480 +12342TIP3 H292419 0.952 4.632 13.247 -0.7041 1.3168 1.1308 +12343TIP3 OH292420 2.304 10.938 13.108 -0.1666 -0.2059 0.5010 +12343TIP3 H192421 2.324 10.893 13.026 -1.0258 0.6766 -0.2204 +12343TIP3 H292422 2.354 10.891 13.174 0.0921 -1.3010 -0.4395 +12344TIP3 OH292423 4.305 8.286 10.633 0.0842 0.3161 -0.3855 +12344TIP3 H192424 4.249 8.283 10.711 0.2933 -0.1685 -0.2505 +12344TIP3 H292425 4.251 8.328 10.567 -0.1964 0.4789 -0.0575 +12345TIP3 OH292426 11.403 6.689 12.887 -0.9834 0.4418 -0.1009 +12345TIP3 H192427 11.331 6.717 12.944 -1.7848 -3.0907 0.9058 +12345TIP3 H292428 11.367 6.616 12.836 0.8493 1.0202 -2.3834 +12346TIP3 OH292429 2.870 7.211 15.579 -0.1725 0.1361 0.4647 +12346TIP3 H192430 2.952 7.259 15.570 -1.4931 2.1995 -2.1568 +12346TIP3 H292431 2.891 7.121 15.553 1.7746 -0.1746 2.7547 +12347TIP3 OH292432 7.238 4.034 8.415 -0.5786 0.7185 0.2299 +12347TIP3 H192433 7.312 4.065 8.467 -0.2264 0.2023 0.0485 +12347TIP3 H292434 7.269 3.952 8.376 -1.6241 -0.1101 1.0573 +12348TIP3 OH292435 5.857 4.001 12.452 -0.6537 0.1507 0.3017 +12348TIP3 H192436 5.791 3.933 12.440 -1.4633 0.9994 -0.2343 +12348TIP3 H292437 5.919 3.987 12.380 -0.9859 0.1605 0.0076 +12349TIP3 OH292438 9.430 5.790 9.886 0.0085 0.0874 -0.2925 +12349TIP3 H192439 9.386 5.841 9.819 0.4309 -2.0466 -2.3172 +12349TIP3 H292440 9.424 5.699 9.856 2.1598 -0.7299 1.4160 +12350TIP3 OH292441 4.199 8.230 12.023 -0.1588 0.2252 -0.2459 +12350TIP3 H192442 4.173 8.150 11.977 0.7609 -0.2102 -0.0322 +12350TIP3 H292443 4.240 8.198 12.104 1.4149 0.8595 -0.7654 +12351TIP3 OH292444 10.963 3.622 14.999 -0.5174 -0.2823 0.3998 +12351TIP3 H192445 10.948 3.716 15.008 -0.2813 -0.3590 1.7767 +12351TIP3 H292446 10.903 3.595 14.929 -1.8844 0.6005 1.1784 +12352TIP3 OH292447 4.629 6.731 12.489 -0.7341 0.1721 -0.0017 +12352TIP3 H192448 4.537 6.751 12.472 -0.7934 -0.2095 -0.1280 +12352TIP3 H292449 4.627 6.653 12.545 -0.5876 1.9056 2.6153 +12353TIP3 OH292450 4.987 0.505 12.104 -0.7069 -0.7625 -0.0126 +12353TIP3 H192451 4.986 0.584 12.051 -1.9165 -0.3512 0.5841 +12353TIP3 H292452 4.901 0.504 12.147 -1.1985 -2.9986 -0.9115 +12354TIP3 OH292453 7.714 11.279 14.542 0.7297 -0.1179 0.3054 +12354TIP3 H192454 7.669 11.224 14.607 0.7335 0.5614 0.8916 +12354TIP3 H292455 7.785 11.321 14.591 1.4929 -0.5245 -0.4226 +12355TIP3 OH292456 3.233 7.425 13.111 -0.0748 0.1128 -0.6074 +12355TIP3 H192457 3.141 7.414 13.087 0.2380 -1.2271 -1.2770 +12355TIP3 H292458 3.254 7.345 13.161 0.2493 1.2311 1.1400 +12356TIP3 OH292459 11.044 9.927 8.498 0.4983 0.2639 0.4360 +12356TIP3 H192460 10.969 9.946 8.553 2.0836 0.7713 2.5590 +12356TIP3 H292461 11.053 10.003 8.441 -1.2331 -0.3112 -0.6558 +12357TIP3 OH292462 1.556 2.221 10.661 0.0692 -0.1862 0.4881 +12357TIP3 H192463 1.601 2.212 10.577 -0.6288 0.2946 0.0501 +12357TIP3 H292464 1.502 2.142 10.668 -0.2247 -0.0061 0.2646 +12358TIP3 OH292465 5.274 7.672 8.051 -0.2399 -0.2776 -0.4903 +12358TIP3 H192466 5.319 7.654 8.134 -0.0350 -2.0266 -0.9414 +12358TIP3 H292467 5.329 7.631 7.984 -0.7871 0.4624 -1.4299 +12359TIP3 OH292468 9.896 1.393 15.568 -0.3140 -0.0411 -0.0945 +12359TIP3 H192469 9.882 1.422 15.658 1.3758 0.8153 -0.0763 +12359TIP3 H292470 9.922 1.301 15.576 0.8864 0.3204 0.4143 +12360TIP3 OH292471 10.781 2.840 11.750 -0.3537 0.4561 -0.3311 +12360TIP3 H192472 10.696 2.854 11.709 -0.9546 -0.9068 0.3715 +12360TIP3 H292473 10.843 2.839 11.677 -1.4052 -1.9765 -1.3011 +12361TIP3 OH292474 0.277 3.916 14.943 -0.3542 -0.5771 -0.2173 +12361TIP3 H192475 0.274 3.837 14.890 -0.6718 -2.0494 1.8552 +12361TIP3 H292476 0.261 3.885 15.033 1.6747 1.5302 0.9877 +12362TIP3 OH292477 10.901 2.516 9.241 -0.1254 -0.0478 -0.1255 +12362TIP3 H192478 10.957 2.498 9.316 1.6485 0.8393 -1.1685 +12362TIP3 H292479 10.827 2.565 9.276 -0.7140 -1.9066 1.4115 +12363TIP3 OH292480 3.066 11.186 9.239 -0.3920 0.3433 0.2741 +12363TIP3 H192481 3.051 11.260 9.297 0.3332 -0.6997 1.8678 +12363TIP3 H292482 3.096 11.115 9.297 -1.5040 -1.3482 -1.1055 +12364TIP3 OH292483 11.565 10.611 12.488 0.0491 0.0183 0.1852 +12364TIP3 H192484 11.611 10.693 12.468 2.6558 -1.0735 1.1557 +12364TIP3 H292485 11.492 10.608 12.427 0.2653 2.7379 -0.3095 +12365TIP3 OH292486 6.680 4.059 10.509 -0.2928 0.0867 0.0733 +12365TIP3 H192487 6.712 4.116 10.579 -0.9444 -0.6693 1.0004 +12365TIP3 H292488 6.678 4.116 10.431 2.9362 0.2917 -0.0037 +12366TIP3 OH292489 1.468 4.994 12.181 -0.2171 -0.1648 -0.0505 +12366TIP3 H192490 1.528 5.036 12.242 0.8992 0.2332 -1.3886 +12366TIP3 H292491 1.446 4.911 12.224 -0.1616 0.4754 1.2805 +12367TIP3 OH292492 2.941 6.692 13.816 0.0957 -0.2785 0.4109 +12367TIP3 H192493 2.877 6.757 13.787 0.0682 -0.5592 -0.1845 +12367TIP3 H292494 3.026 6.736 13.808 0.0522 -0.2139 0.2968 +12368TIP3 OH292495 4.242 8.611 14.101 -0.0662 0.1669 0.3209 +12368TIP3 H192496 4.192 8.532 14.123 0.6179 -0.3582 0.0095 +12368TIP3 H292497 4.194 8.650 14.028 0.0233 -0.3853 -0.0399 +12369TIP3 OH292498 2.847 6.622 11.853 -0.4271 -0.5439 0.0787 +12369TIP3 H192499 2.885 6.535 11.851 0.1334 -0.2992 -1.0558 +12369TIP3 H292500 2.756 6.608 11.827 -0.4756 -0.8553 0.4151 +12370TIP3 OH292501 5.895 1.551 14.133 0.3356 -0.3372 -0.1294 +12370TIP3 H192502 5.946 1.536 14.213 -2.3258 1.1942 2.0691 +12370TIP3 H292503 5.847 1.470 14.120 1.7150 -1.0472 -0.9974 +12371TIP3 OH292504 9.054 10.109 12.661 -0.3112 0.3909 -0.2525 +12371TIP3 H192505 9.057 10.156 12.578 -0.4817 1.3300 0.2684 +12371TIP3 H292506 8.986 10.043 12.648 1.4792 -1.2811 -1.7775 +12372TIP3 OH292507 7.879 11.109 12.571 0.2625 -0.0254 0.0745 +12372TIP3 H192508 7.874 11.020 12.535 2.3980 -0.3784 0.5251 +12372TIP3 H292509 7.831 11.104 12.654 -0.6783 -0.4009 -0.4669 +12373TIP3 OH292510 3.446 6.758 6.981 0.0620 -0.5500 0.3107 +12373TIP3 H192511 3.412 6.777 7.069 -0.6293 -2.0985 0.4086 +12373TIP3 H292512 3.540 6.745 6.995 0.1242 0.1867 0.6465 +12374TIP3 OH292513 5.494 11.308 12.389 0.0269 -0.3631 0.7332 +12374TIP3 H192514 5.545 11.389 12.389 0.6743 -0.7535 0.3071 +12374TIP3 H292515 5.537 11.253 12.455 -1.4432 0.2448 2.2589 +12375TIP3 OH292516 10.410 4.144 13.346 0.6133 0.3272 0.7793 +12375TIP3 H192517 10.454 4.104 13.271 -1.6622 0.7392 -0.9215 +12375TIP3 H292518 10.466 4.217 13.372 1.0201 0.7876 -1.2140 +12376TIP3 OH292519 6.362 7.295 11.190 0.1561 -0.1940 -0.2029 +12376TIP3 H192520 6.266 7.300 11.183 0.1747 0.4250 -0.1222 +12376TIP3 H292521 6.387 7.381 11.223 0.6968 -0.5607 0.3537 +12377TIP3 OH292522 1.191 10.351 10.836 0.3375 -0.2895 -0.0749 +12377TIP3 H192523 1.157 10.440 10.848 0.7495 -0.1925 0.3625 +12377TIP3 H292524 1.270 10.347 10.889 0.9209 -0.5791 -0.9341 +12378TIP3 OH292525 6.819 6.653 14.277 -0.6795 0.0811 0.1284 +12378TIP3 H192526 6.801 6.563 14.251 -1.4742 0.4996 -0.8383 +12378TIP3 H292527 6.782 6.661 14.365 -2.0513 -0.1077 -0.4065 +12379TIP3 OH292528 9.576 4.324 10.260 0.2548 0.5741 0.3774 +12379TIP3 H192529 9.496 4.275 10.242 1.2108 -0.7446 -0.4952 +12379TIP3 H292530 9.647 4.264 10.234 1.5995 0.8475 3.0504 +12380TIP3 OH292531 6.411 4.346 13.529 -0.1814 -0.1029 -0.2727 +12380TIP3 H192532 6.402 4.259 13.568 -1.1504 -0.2807 -0.8607 +12380TIP3 H292533 6.323 4.368 13.499 -0.2729 1.7166 1.1621 +12381TIP3 OH292534 0.303 2.108 13.470 0.4279 0.4605 -0.6659 +12381TIP3 H192535 0.392 2.075 13.458 1.5040 2.9643 -0.3194 +12381TIP3 H292536 0.258 2.087 13.389 1.6386 -0.0258 -1.2373 +12382TIP3 OH292537 1.737 1.566 7.223 -0.6815 -0.1408 0.0267 +12382TIP3 H192538 1.716 1.500 7.157 -1.4269 -0.1581 0.2626 +12382TIP3 H292539 1.653 1.607 7.243 -0.3837 0.2063 0.5957 +12383TIP3 OH292540 7.616 7.133 13.821 0.0441 -0.4598 0.8465 +12383TIP3 H192541 7.599 7.136 13.915 -2.0443 0.4232 0.4936 +12383TIP3 H292542 7.629 7.225 13.797 -0.0959 -0.6173 0.1543 +12384TIP3 OH292543 5.621 9.248 7.493 0.2846 0.4032 0.7907 +12384TIP3 H192544 5.710 9.238 7.459 0.6146 -0.3536 1.8345 +12384TIP3 H292545 5.594 9.335 7.463 0.2067 -0.5214 -2.1460 +12385TIP3 OH292546 4.808 4.799 13.860 -0.1612 -0.6546 -0.2512 +12385TIP3 H192547 4.751 4.823 13.787 -0.7542 -0.0998 0.3821 +12385TIP3 H292548 4.844 4.882 13.891 2.6329 -1.1370 -1.9008 +12386TIP3 OH292549 6.723 1.967 15.778 0.1439 -0.0354 0.0204 +12386TIP3 H192550 6.711 1.948 15.684 0.7705 0.3046 -0.1329 +12386TIP3 H292551 6.723 2.062 15.784 1.3368 -0.0293 0.1885 +12387TIP3 OH292552 5.112 3.895 12.797 -0.1639 0.0770 0.1809 +12387TIP3 H192553 5.154 3.864 12.877 -2.0797 -0.5095 1.0030 +12387TIP3 H292554 5.152 3.842 12.727 -0.7164 -1.6688 1.1391 +12388TIP3 OH292555 0.152 10.909 10.096 0.0746 -0.2349 0.0154 +12388TIP3 H192556 0.155 10.989 10.148 -0.1478 0.0274 -0.3690 +12388TIP3 H292557 0.220 10.920 10.029 1.7062 -1.3972 1.3948 +12389TIP3 OH292558 4.876 5.447 9.701 -1.0028 -0.3840 -0.2149 +12389TIP3 H192559 4.929 5.373 9.731 -1.0275 -1.0804 -1.7656 +12389TIP3 H292560 4.837 5.482 9.781 -0.0267 -1.2838 0.7015 +12390TIP3 OH292561 2.061 5.415 12.259 -0.2234 0.4936 -0.3533 +12390TIP3 H192562 2.106 5.344 12.305 -1.4752 0.3917 0.7887 +12390TIP3 H292563 2.057 5.386 12.168 -0.5425 -0.8374 0.0589 +12391TIP3 OH292564 10.817 2.957 15.296 0.3167 0.1622 -0.9586 +12391TIP3 H192565 10.817 3.052 15.308 0.2180 0.0830 -0.2973 +12391TIP3 H292566 10.842 2.922 15.382 -1.4897 -0.4793 -0.6579 +12392TIP3 OH292567 2.104 2.978 7.352 0.1900 -0.0042 -0.4410 +12392TIP3 H192568 2.187 2.953 7.313 -0.8960 -2.3199 -1.4114 +12392TIP3 H292569 2.054 2.897 7.357 -1.8937 1.2565 0.4730 +12393TIP3 OH292570 7.911 2.070 10.752 0.5324 0.2318 0.1659 +12393TIP3 H192571 7.916 1.980 10.782 0.6049 -0.0807 -0.7525 +12393TIP3 H292572 7.990 2.083 10.700 0.6206 0.8910 0.4440 +12394TIP3 OH292573 9.943 3.421 10.687 0.1822 -0.2239 0.3206 +12394TIP3 H192574 9.869 3.431 10.627 -0.2620 3.0812 1.2184 +12394TIP3 H292575 10.018 3.455 10.638 0.8695 -2.0923 -0.0135 +12395TIP3 OH292576 7.550 0.459 13.566 -0.5559 -0.3023 -0.3008 +12395TIP3 H192577 7.527 0.458 13.659 2.1792 2.6363 0.5906 +12395TIP3 H292578 7.466 0.472 13.521 -1.7590 0.0642 1.8881 +12396TIP3 OH292579 3.027 9.031 14.644 0.1781 0.1973 0.0756 +12396TIP3 H192580 3.035 8.935 14.650 0.0319 0.1126 -0.9147 +12396TIP3 H292581 3.064 9.063 14.726 -0.4761 -0.7410 0.7467 +12397TIP3 OH292582 2.273 3.150 13.826 -0.0799 0.0090 -0.2303 +12397TIP3 H192583 2.302 3.177 13.913 -0.5122 1.1543 -0.4263 +12397TIP3 H292584 2.215 3.221 13.797 0.6145 0.0012 -1.7383 +12398TIP3 OH292585 5.973 7.669 16.340 -0.1893 -0.3262 0.5717 +12398TIP3 H192586 6.029 7.746 16.331 0.4637 -0.9213 -0.5842 +12398TIP3 H292587 5.946 7.647 16.251 -0.7168 -1.1932 0.9265 +12399TIP3 OH292588 3.986 6.513 9.760 0.0488 0.1824 -0.2290 +12399TIP3 H192589 4.068 6.559 9.781 0.2099 0.6284 -1.7060 +12399TIP3 H292590 3.995 6.489 9.668 -1.9284 1.1817 -0.7263 +12400TIP3 OH292591 11.499 10.102 14.099 -0.0956 -0.2291 -0.3418 +12400TIP3 H192592 11.558 10.108 14.024 1.1617 0.3998 0.6470 +12400TIP3 H292593 11.414 10.131 14.065 0.4915 0.2468 -1.4687 +12401TIP3 OH292594 5.028 6.794 14.789 -0.3255 1.0439 -0.6122 +12401TIP3 H192595 4.950 6.750 14.823 0.3643 -0.8628 -1.3427 +12401TIP3 H292596 4.997 6.836 14.709 -0.5037 -0.3369 -1.3118 +12402TIP3 OH292597 2.950 9.837 14.527 0.3036 0.0203 0.3102 +12402TIP3 H192598 2.935 9.862 14.436 -2.5005 -1.5203 0.2465 +12402TIP3 H292599 3.045 9.831 14.535 0.6332 0.4953 -2.4282 +12403TIP3 OH292600 11.293 3.622 14.338 -0.4276 -0.2140 -0.3773 +12403TIP3 H192601 11.222 3.575 14.293 -0.2719 -0.6573 -0.1731 +12403TIP3 H292602 11.275 3.714 14.323 -1.3128 -0.3059 0.0579 +12404TIP3 OH292603 10.526 5.053 14.170 -0.8513 -0.1615 -0.5705 +12404TIP3 H192604 10.433 5.062 14.148 -1.0647 0.2046 0.4103 +12404TIP3 H292605 10.571 5.114 14.112 -1.4961 1.5714 0.6477 +12405TIP3 OH292606 0.383 4.339 13.349 -0.5974 -0.3117 -0.4412 +12405TIP3 H192607 0.312 4.286 13.310 0.5855 -1.0868 -1.6300 +12405TIP3 H292608 0.457 4.279 13.354 -0.1763 0.2950 1.4113 +12406TIP3 OH292609 1.305 8.653 11.029 0.1164 0.0965 0.8039 +12406TIP3 H192610 1.302 8.675 10.936 2.9828 -0.6031 0.4495 +12406TIP3 H292611 1.237 8.586 11.039 0.0011 -0.0987 -0.8731 +12407TIP3 OH292612 8.885 4.679 9.797 0.1423 -0.4794 0.2747 +12407TIP3 H192613 8.830 4.612 9.758 1.7269 -1.8884 0.3625 +12407TIP3 H292614 8.891 4.655 9.889 -0.1982 0.4499 0.5506 +12408TIP3 OH292615 8.888 1.547 11.396 0.6229 -0.5287 -0.3746 +12408TIP3 H192616 8.911 1.461 11.362 -1.5115 -0.2673 -2.7979 +12408TIP3 H292617 8.968 1.599 11.386 1.3640 -1.7007 -0.7473 +12409TIP3 OH292618 7.380 7.190 9.710 0.2101 -0.0123 0.1751 +12409TIP3 H192619 7.369 7.280 9.743 -1.0645 0.7165 -2.0553 +12409TIP3 H292620 7.294 7.166 9.677 0.7968 -1.6903 -0.1935 +12410TIP3 OH292621 9.045 10.889 13.845 -0.6715 0.0675 -0.0574 +12410TIP3 H192622 8.978 10.846 13.898 -2.3250 0.8742 -1.4128 +12410TIP3 H292623 9.029 10.983 13.858 -0.4523 0.2683 -1.1934 +12411TIP3 OH292624 0.833 7.179 12.690 0.2490 0.1396 -0.1925 +12411TIP3 H192625 0.816 7.095 12.648 -0.8622 -0.7414 1.8543 +12411TIP3 H292626 0.774 7.240 12.646 -0.0673 -0.4994 -0.6633 +12412TIP3 OH292627 8.266 4.579 15.426 -0.3935 -0.7552 0.2182 +12412TIP3 H192628 8.322 4.594 15.503 -0.9145 -0.1799 0.4985 +12412TIP3 H292629 8.180 4.612 15.453 -0.4579 -0.0414 -0.8020 +12413TIP3 OH292630 7.869 1.645 10.260 0.2810 -0.6086 0.0173 +12413TIP3 H192631 7.781 1.638 10.225 0.6051 -0.4339 -0.8625 +12413TIP3 H292632 7.866 1.722 10.317 -0.3149 -1.0426 0.5956 +12414TIP3 OH292633 7.582 10.966 14.468 -0.5754 -0.4503 0.1028 +12414TIP3 H192634 7.657 10.978 14.526 -1.0165 0.1373 0.5606 +12414TIP3 H292635 7.516 11.027 14.501 -0.6680 0.2630 -1.3135 +12415TIP3 OH292636 3.101 1.967 14.209 -0.0342 -0.1477 -0.0854 +12415TIP3 H192637 3.187 1.988 14.247 -0.0905 1.6443 -0.8229 +12415TIP3 H292638 3.120 1.909 14.136 0.8572 1.9708 -1.6377 +12416TIP3 OH292639 4.776 4.791 12.051 0.2379 -0.0332 -0.1973 +12416TIP3 H192640 4.840 4.845 12.098 0.8402 0.2560 -1.3087 +12416TIP3 H292641 4.704 4.850 12.032 -0.2522 -0.2904 0.8217 +12417TIP3 OH292642 11.315 1.699 14.774 0.4156 0.5181 -0.6647 +12417TIP3 H192643 11.339 1.642 14.848 -0.3093 -0.3485 -1.0839 +12417TIP3 H292644 11.334 1.787 14.806 -2.9714 0.5216 1.8716 +12418TIP3 OH292645 11.260 1.118 10.924 0.4029 -0.8937 0.0801 +12418TIP3 H192646 11.227 1.169 10.850 1.0541 0.4682 0.6972 +12418TIP3 H292647 11.335 1.070 10.887 0.2443 -0.8295 -0.3313 +12419TIP3 OH292648 10.667 0.648 15.686 0.0094 0.3519 -0.2910 +12419TIP3 H192649 10.585 0.604 15.664 -0.5712 1.8666 -1.3824 +12419TIP3 H292650 10.701 0.601 15.762 -1.1189 -1.2234 -0.7196 +12420TIP3 OH292651 4.319 4.628 11.084 -0.0697 0.2611 -0.3319 +12420TIP3 H192652 4.327 4.647 11.177 1.2598 1.2850 -0.6291 +12420TIP3 H292653 4.403 4.589 11.060 0.1633 1.3454 -1.3849 +12421TIP3 OH292654 5.391 1.875 11.619 0.1440 -0.1493 0.3627 +12421TIP3 H192655 5.312 1.928 11.623 0.0608 -0.2883 0.5650 +12421TIP3 H292656 5.462 1.934 11.642 0.0873 -0.0511 0.2841 +12422TIP3 OH292657 3.835 3.036 11.131 -0.1856 0.4558 0.6179 +12422TIP3 H192658 3.892 3.111 11.115 1.9288 -1.6151 -2.7167 +12422TIP3 H292659 3.752 3.060 11.089 -0.0170 1.4462 0.8278 +12423TIP3 OH292660 6.848 4.884 8.782 0.0742 0.3089 0.5561 +12423TIP3 H192661 6.866 4.977 8.787 1.0615 0.3267 -2.1453 +12423TIP3 H292662 6.909 4.844 8.845 1.1137 1.3436 0.2346 +12424TIP3 OH292663 5.835 11.311 15.418 -0.4056 -0.7386 0.0168 +12424TIP3 H192664 5.837 11.245 15.488 -0.2513 -0.7973 -0.0408 +12424TIP3 H292665 5.852 11.394 15.462 1.3623 -0.9701 -0.1605 +12425TIP3 OH292666 9.014 5.764 9.529 -0.2353 -0.1576 -0.1268 +12425TIP3 H192667 9.059 5.834 9.482 -0.8367 -0.3634 -1.0426 +12425TIP3 H292668 9.074 5.689 9.525 -0.4922 -0.3240 -1.0213 +12426TIP3 OH292669 4.166 7.598 11.183 -0.5665 0.3929 -0.2099 +12426TIP3 H192670 4.237 7.613 11.245 -2.1515 -0.8331 2.0589 +12426TIP3 H292671 4.111 7.676 11.189 -0.2947 0.6257 -0.7077 +12427TIP3 OH292672 6.930 1.248 8.203 -0.0255 0.2050 -0.0984 +12427TIP3 H192673 6.897 1.182 8.142 -0.2653 0.6015 -0.4047 +12427TIP3 H292674 6.861 1.314 8.206 0.2850 0.5237 0.0737 +12428TIP3 OH292675 6.520 10.099 14.482 0.3910 -0.2007 0.2942 +12428TIP3 H192676 6.591 10.099 14.418 0.7956 0.6904 0.7349 +12428TIP3 H292677 6.462 10.170 14.453 -0.5121 -1.1197 -0.2470 +12429TIP3 OH292678 8.367 7.116 13.593 0.3503 0.1010 0.6372 +12429TIP3 H192679 8.303 7.187 13.592 1.1511 0.8405 0.8289 +12429TIP3 H292680 8.314 7.036 13.584 -0.4661 0.7784 -0.9673 +12430TIP3 OH292681 8.449 9.900 12.773 -0.2080 0.1253 -0.6600 +12430TIP3 H192682 8.435 9.978 12.828 3.0655 0.1065 0.4530 +12430TIP3 H292683 8.411 9.828 12.823 -1.0684 0.6904 -0.4927 +12431TIP3 OH292684 8.176 3.576 12.753 -0.5515 -0.2424 0.1347 +12431TIP3 H192685 8.269 3.560 12.734 -0.4331 -0.7555 1.0973 +12431TIP3 H292686 8.133 3.492 12.735 -0.8733 0.0686 -0.5593 +12432TIP3 OH292687 9.671 5.257 9.132 0.5904 0.1302 0.1325 +12432TIP3 H192688 9.731 5.252 9.206 0.7816 1.0033 0.0489 +12432TIP3 H292689 9.619 5.177 9.137 0.5002 0.2448 1.2976 +12433TIP3 OH292690 9.737 9.639 15.717 0.0069 0.4889 -0.2651 +12433TIP3 H192691 9.658 9.685 15.689 -1.1418 -1.7459 -0.9343 +12433TIP3 H292692 9.786 9.624 15.635 0.6018 0.9065 0.0074 +12434TIP3 OH292693 2.587 0.902 13.632 0.0648 -0.3671 -0.5304 +12434TIP3 H192694 2.541 0.986 13.629 0.1770 -0.0170 3.3203 +12434TIP3 H292695 2.518 0.836 13.632 -0.0960 -0.2142 -1.5716 +12435TIP3 OH292696 11.251 1.259 8.845 0.1532 -0.6069 -0.1298 +12435TIP3 H192697 11.307 1.319 8.894 -0.7760 1.4459 -1.4255 +12435TIP3 H292698 11.163 1.295 8.856 -0.7492 -2.8353 0.5385 +12436TIP3 OH292699 4.356 8.810 13.481 0.4067 0.2003 -0.6290 +12436TIP3 H192700 4.338 8.718 13.499 0.6818 0.3754 0.6912 +12436TIP3 H292701 4.426 8.808 13.416 2.3684 -0.6207 1.3499 +12437TIP3 OH292702 6.901 7.755 8.895 0.1566 0.1794 0.1793 +12437TIP3 H192703 6.957 7.779 8.821 1.5381 -1.9736 0.4424 +12437TIP3 H292704 6.894 7.660 8.890 0.9324 -0.1362 3.2503 +12438TIP3 OH292705 1.253 8.902 9.117 -0.5590 -0.1236 -0.3511 +12438TIP3 H192706 1.316 8.887 9.047 -1.1745 -1.2680 -0.6966 +12438TIP3 H292707 1.271 8.991 9.147 0.7900 -0.1937 -0.8569 +12439TIP3 OH292708 7.288 2.837 10.029 -0.0384 -0.2027 0.0282 +12439TIP3 H192709 7.308 2.746 10.009 0.3372 -0.1169 0.0136 +12439TIP3 H292710 7.224 2.832 10.101 -1.0034 -0.4952 -0.8324 +12440TIP3 OH292711 7.777 5.815 12.854 -0.7810 0.3743 -0.4136 +12440TIP3 H192712 7.825 5.784 12.777 -1.1099 0.3538 -0.6160 +12440TIP3 H292713 7.755 5.905 12.833 1.6679 1.3713 0.8945 +12441TIP3 OH292714 2.453 4.585 9.860 -0.5749 0.1095 -0.2751 +12441TIP3 H192715 2.415 4.603 9.774 -0.5225 2.1530 0.0922 +12441TIP3 H292716 2.389 4.620 9.922 -0.3397 -0.8303 0.5217 +12442TIP3 OH292717 9.580 11.210 13.796 0.1491 0.4742 -0.2478 +12442TIP3 H192718 9.508 11.235 13.738 0.3122 0.4409 -0.4655 +12442TIP3 H292719 9.539 11.199 13.882 0.0347 1.2662 -0.1924 +12443TIP3 OH292720 3.466 1.452 10.097 0.0445 0.4632 0.1193 +12443TIP3 H192721 3.511 1.376 10.060 0.4734 0.9821 -0.4463 +12443TIP3 H292722 3.446 1.427 10.187 -0.7749 -0.7203 -0.3756 +12444TIP3 OH292723 8.805 5.337 15.690 0.1105 -0.2977 0.3105 +12444TIP3 H192724 8.876 5.284 15.725 -0.0463 -0.6215 0.1385 +12444TIP3 H292725 8.847 5.418 15.660 0.6808 -1.1549 -1.3317 +12445TIP3 OH292726 11.199 7.424 12.865 0.2375 0.3187 -0.0219 +12445TIP3 H192727 11.203 7.491 12.798 1.9225 -1.1192 -1.4912 +12445TIP3 H292728 11.290 7.396 12.875 -0.0282 0.1191 2.5338 +12446TIP3 OH292729 3.752 9.098 8.585 -0.1407 0.2422 0.4690 +12446TIP3 H192730 3.684 9.085 8.519 3.3229 0.5510 -3.5984 +12446TIP3 H292731 3.763 9.193 8.590 0.4013 0.1730 0.6603 +12447TIP3 OH292732 4.410 6.110 9.522 -0.4219 -0.1269 -0.1374 +12447TIP3 H192733 4.471 6.042 9.496 -0.3497 0.1276 -0.6454 +12447TIP3 H292734 4.328 6.086 9.480 0.2410 1.4811 -2.5538 +12448TIP3 OH292735 1.125 8.624 10.036 0.1952 -0.5057 0.2822 +12448TIP3 H192736 1.079 8.543 10.058 -0.4356 0.2438 1.8616 +12448TIP3 H292737 1.064 8.693 10.061 0.9027 0.4666 -0.6358 +12449TIP3 OH292738 6.672 10.342 11.448 -0.3448 0.6854 0.4622 +12449TIP3 H192739 6.580 10.329 11.426 0.4626 -1.0228 -2.5482 +12449TIP3 H292740 6.701 10.257 11.482 0.8183 0.0248 -1.9327 +12450TIP3 OH292741 10.824 5.873 15.062 0.2432 -0.0975 -0.0097 +12450TIP3 H192742 10.784 5.956 15.089 1.7436 0.8891 -0.6836 +12450TIP3 H292743 10.901 5.864 15.118 0.3190 -0.8340 -0.2226 +12451TIP3 OH292744 1.792 5.465 13.994 -0.5574 -0.3465 0.3498 +12451TIP3 H192745 1.845 5.393 14.029 0.1264 0.5174 1.1788 +12451TIP3 H292746 1.780 5.524 14.069 -1.8955 -0.0469 -0.0707 +12452TIP3 OH292747 9.568 10.763 13.670 -0.7425 -0.4759 0.3118 +12452TIP3 H192748 9.509 10.810 13.611 1.7120 1.0638 -1.0565 +12452TIP3 H292749 9.551 10.800 13.756 -1.2497 0.4817 -0.1854 +12453TIP3 OH292750 7.896 2.701 8.947 -0.7115 0.3991 0.1660 +12453TIP3 H192751 7.892 2.780 9.001 -1.6650 -0.7005 1.8016 +12453TIP3 H292752 7.873 2.730 8.859 -3.6520 1.5788 1.2113 +12454TIP3 OH292753 7.224 2.255 10.786 0.4762 0.0668 -0.0312 +12454TIP3 H192754 7.192 2.274 10.698 0.4267 -0.6882 -0.1902 +12454TIP3 H292755 7.194 2.329 10.840 0.0896 0.2942 -0.5519 +12455TIP3 OH292756 3.327 2.341 9.221 0.2819 0.0002 -0.0646 +12455TIP3 H192757 3.401 2.393 9.192 1.4524 -0.8291 1.3247 +12455TIP3 H292758 3.250 2.391 9.193 1.3404 2.3671 0.9930 +12456TIP3 OH292759 9.377 8.385 10.186 0.5518 0.0104 0.2469 +12456TIP3 H192760 9.368 8.318 10.253 1.6512 -1.5514 -1.0900 +12456TIP3 H292761 9.400 8.464 10.234 1.2577 -1.0451 1.7079 +12457TIP3 OH292762 0.111 10.681 15.276 -0.3052 0.0909 0.1823 +12457TIP3 H192763 0.082 10.747 15.338 0.4854 -1.1410 1.9562 +12457TIP3 H292764 0.203 10.703 15.259 -0.1470 -0.3070 0.4901 +12458TIP3 OH292765 6.950 9.645 10.590 -0.1042 0.7791 -0.3946 +12458TIP3 H192766 7.022 9.626 10.529 -0.0385 0.6197 -0.2684 +12458TIP3 H292767 6.993 9.655 10.675 -0.0483 2.2082 -0.5716 +12459TIP3 OH292768 9.350 0.817 13.268 -0.1361 -0.4470 -0.3576 +12459TIP3 H192769 9.413 0.808 13.197 -0.3723 -0.0202 -0.6257 +12459TIP3 H292770 9.333 0.911 13.272 1.6154 -0.1231 1.7585 +12460TIP3 OH292771 9.300 8.601 10.591 0.1026 -0.0574 -0.6693 +12460TIP3 H192772 9.254 8.632 10.513 -0.0082 -0.3117 -0.7052 +12460TIP3 H292773 9.309 8.507 10.578 -0.3640 -0.1771 -0.1431 +12461TIP3 OH292774 10.875 5.590 8.300 0.1329 0.4783 0.0474 +12461TIP3 H192775 10.792 5.611 8.342 0.5547 0.0892 1.1000 +12461TIP3 H292776 10.923 5.540 8.365 0.6119 -0.5744 -1.0809 +12462TIP3 OH292777 2.408 8.419 10.419 0.4559 -0.0122 0.4979 +12462TIP3 H192778 2.370 8.505 10.436 -0.2933 -0.0930 -0.6546 +12462TIP3 H292779 2.372 8.363 10.488 -1.3147 -0.0145 -0.3671 +12463TIP3 OH292780 6.989 10.803 16.432 -0.3029 0.1005 0.5612 +12463TIP3 H192781 6.955 10.732 16.378 1.3762 0.9532 -1.7810 +12463TIP3 H292782 7.015 10.871 16.369 1.0123 1.5060 2.4944 +12464TIP3 OH292783 7.323 11.211 12.271 -0.1199 0.4086 -0.1595 +12464TIP3 H192784 7.292 11.210 12.362 2.6791 0.4747 0.8873 +12464TIP3 H292785 7.346 11.120 12.253 1.8645 0.7848 0.2196 +12465TIP3 OH292786 6.477 10.860 8.568 0.0412 -0.0686 -0.5711 +12465TIP3 H192787 6.415 10.847 8.496 -1.0225 -1.7243 0.5769 +12465TIP3 H292788 6.557 10.890 8.525 -0.8860 0.0268 -2.3222 +12466TIP3 OH292789 6.146 0.144 11.248 -0.5518 -0.3547 0.1863 +12466TIP3 H192790 6.110 0.146 11.160 0.4635 0.8553 -0.2337 +12466TIP3 H292791 6.098 0.212 11.295 0.7701 0.9443 -0.2484 +12467TIP3 OH292792 4.795 10.951 13.186 0.2103 -0.7114 0.2664 +12467TIP3 H192793 4.766 11.037 13.217 2.0403 -0.3624 1.1716 +12467TIP3 H292794 4.878 10.937 13.231 -0.7464 -3.6677 1.3437 +12468TIP3 OH292795 10.241 6.392 10.803 -0.5661 -0.4835 -0.4909 +12468TIP3 H192796 10.316 6.447 10.780 -1.4942 0.6152 -0.9858 +12468TIP3 H292797 10.273 6.303 10.793 0.4252 -0.0336 -1.5665 +12469TIP3 OH292798 9.852 3.695 7.656 0.9497 0.2525 0.1565 +12469TIP3 H192799 9.796 3.622 7.683 0.4039 0.4358 -0.4513 +12469TIP3 H292800 9.913 3.706 7.729 -0.7258 0.9977 1.5145 +12470TIP3 OH292801 1.103 3.991 10.764 0.1434 0.0035 0.5875 +12470TIP3 H192802 1.093 4.082 10.734 0.4092 -0.4879 -1.1091 +12470TIP3 H292803 1.197 3.980 10.777 0.6102 -0.9460 -2.6153 +12471TIP3 OH292804 1.831 0.772 11.915 0.1501 -0.1557 -0.3261 +12471TIP3 H192805 1.896 0.703 11.926 0.2885 -0.0012 -0.1632 +12471TIP3 H292806 1.878 0.842 11.870 -0.1953 -0.4654 -1.1857 +12472TIP3 OH292807 5.130 0.472 12.338 0.1849 0.0695 -0.5937 +12472TIP3 H192808 5.108 0.379 12.344 -0.1619 0.1892 0.1478 +12472TIP3 H292809 5.083 0.504 12.261 -1.8528 0.2033 0.6462 +12473TIP3 OH292810 3.394 5.976 11.330 0.0073 -0.7433 -0.1217 +12473TIP3 H192811 3.470 5.988 11.388 -1.2770 0.8303 1.3674 +12473TIP3 H292812 3.382 6.062 11.289 0.2161 -1.5366 -1.9426 +12474TIP3 OH292813 2.396 3.535 11.170 0.7303 -0.2507 0.1152 +12474TIP3 H192814 2.420 3.516 11.261 0.2865 0.0147 0.2873 +12474TIP3 H292815 2.480 3.546 11.125 1.0872 -2.9658 -0.0910 +12475TIP3 OH292816 2.545 9.082 10.851 0.7609 0.6255 -0.5219 +12475TIP3 H192817 2.455 9.064 10.880 0.7035 -0.0041 -1.0782 +12475TIP3 H292818 2.567 9.009 10.793 2.2040 -0.0942 0.8488 +12476TIP3 OH292819 0.089 4.875 11.028 0.1436 -0.1523 -0.6986 +12476TIP3 H192820 0.121 4.791 10.995 1.7502 0.4412 -0.6928 +12476TIP3 H292821 0.059 4.856 11.117 -3.1891 -1.5203 -1.9275 +12477TIP3 OH292822 4.257 4.799 13.207 0.3526 0.2605 -0.1660 +12477TIP3 H192823 4.305 4.716 13.206 1.4774 0.8877 -0.1905 +12477TIP3 H292824 4.324 4.865 13.227 -0.2568 1.3238 -1.4554 +12478TIP3 OH292825 5.831 11.155 12.107 0.2504 -0.3342 0.0632 +12478TIP3 H192826 5.906 11.214 12.106 -0.4648 0.7177 2.1923 +12478TIP3 H292827 5.755 11.212 12.094 -0.3407 -1.0823 0.1476 +12479TIP3 OH292828 10.862 2.273 12.198 0.2373 0.6872 0.2213 +12479TIP3 H192829 10.782 2.223 12.188 1.8703 -2.2450 0.7268 +12479TIP3 H292830 10.842 2.338 12.266 -1.4901 -0.3930 0.7964 +12480TIP3 OH292831 4.417 3.970 14.202 -0.3405 0.0041 -0.5302 +12480TIP3 H192832 4.463 4.046 14.167 -0.0866 0.3721 0.5900 +12480TIP3 H292833 4.351 4.006 14.261 -0.4347 -0.6331 -0.2405 +12481TIP3 OH292834 5.763 11.213 8.757 0.3778 0.3321 0.0492 +12481TIP3 H192835 5.797 11.125 8.772 -1.8857 -0.4748 0.7918 +12481TIP3 H292836 5.831 11.256 8.705 1.6929 -1.7276 -0.0484 +12482TIP3 OH292837 11.409 7.443 8.350 -0.2657 -0.4276 0.2327 +12482TIP3 H192838 11.369 7.510 8.405 -1.0874 0.3099 -1.2254 +12482TIP3 H292839 11.503 7.451 8.366 -0.3477 1.1066 0.0564 +12483TIP3 OH292840 6.181 1.467 14.154 -0.0912 0.4810 0.4359 +12483TIP3 H192841 6.276 1.478 14.154 -0.0230 -0.0469 1.6530 +12483TIP3 H292842 6.162 1.433 14.066 1.1180 -1.5879 0.9192 +12484TIP3 OH292843 5.451 4.512 12.689 0.3415 0.3780 0.8668 +12484TIP3 H192844 5.446 4.607 12.679 1.9104 0.4468 0.4752 +12484TIP3 H292845 5.382 4.478 12.633 -1.3447 1.3141 2.2596 +12485TIP3 OH292846 11.340 5.308 12.060 0.2860 0.4034 0.0476 +12485TIP3 H192847 11.319 5.300 12.153 -1.5121 -1.2728 -0.4332 +12485TIP3 H292848 11.345 5.217 12.029 -0.9256 0.9333 -1.8400 +12486TIP3 OH292849 0.626 6.131 14.431 0.1327 0.5006 -0.5075 +12486TIP3 H192850 0.689 6.060 14.425 0.4453 0.7420 -0.0708 +12486TIP3 H292851 0.667 6.203 14.382 -0.7691 -0.0267 -2.1316 +12487TIP3 OH292852 7.619 6.981 9.992 -0.3870 -0.5628 0.4506 +12487TIP3 H192853 7.684 6.986 10.062 -0.5949 -0.8225 0.6667 +12487TIP3 H292854 7.563 6.907 10.017 -0.6874 -0.4199 0.2025 +12488TIP3 OH292855 10.273 5.451 10.877 0.8048 -0.3728 0.0707 +12488TIP3 H192856 10.298 5.436 10.786 0.5438 1.4029 -0.3301 +12488TIP3 H292857 10.351 5.491 10.916 0.8973 -1.0757 0.6406 +12489TIP3 OH292858 3.867 9.866 9.592 -0.1399 -0.6518 0.0930 +12489TIP3 H192859 3.836 9.783 9.556 -1.5631 -0.0310 -0.2015 +12489TIP3 H292860 3.794 9.897 9.645 0.7791 -0.0848 1.0633 +12490TIP3 OH292861 3.513 4.044 13.657 0.4844 -0.1226 -0.1291 +12490TIP3 H192862 3.572 4.034 13.582 1.4427 -0.8482 0.6775 +12490TIP3 H292863 3.460 3.964 13.657 -1.3336 1.0038 -1.4892 +12491TIP3 OH292864 7.026 2.519 14.903 0.0939 0.1327 -0.4224 +12491TIP3 H192865 7.036 2.609 14.871 0.1489 -0.5643 -2.4909 +12491TIP3 H292866 7.099 2.507 14.963 1.2369 0.8794 -1.6030 +12492TIP3 OH292867 7.572 7.015 8.939 0.5576 0.5791 -0.1903 +12492TIP3 H192868 7.513 6.998 8.866 2.5229 1.0918 -1.9872 +12492TIP3 H292869 7.558 6.941 8.999 -2.1828 0.9276 -0.2752 +12493TIP3 OH292870 0.580 0.496 14.016 -0.2266 0.0904 -0.7764 +12493TIP3 H192871 0.605 0.588 14.027 0.8423 -0.2992 0.2141 +12493TIP3 H292872 0.625 0.450 14.087 -2.9377 -0.8208 0.5084 +12494TIP3 OH292873 8.641 9.623 11.623 -0.4462 0.3392 -0.2982 +12494TIP3 H192874 8.689 9.602 11.703 -0.9910 0.3261 0.0322 +12494TIP3 H292875 8.601 9.540 11.596 0.0439 0.2581 -0.8008 +12495TIP3 OH292876 4.278 3.813 10.903 0.0888 0.1762 0.0088 +12495TIP3 H192877 4.323 3.730 10.886 0.7244 0.3917 0.5982 +12495TIP3 H292878 4.347 3.879 10.900 -0.1912 0.5260 0.8443 +12496TIP3 OH292879 5.512 9.080 15.137 0.2474 -0.1412 -0.6650 +12496TIP3 H192880 5.518 9.163 15.089 0.2821 -0.7698 -1.7854 +12496TIP3 H292881 5.419 9.062 15.141 0.2578 -0.2106 -0.7276 +12497TIP3 OH292882 1.966 1.213 11.145 0.2301 0.0721 -0.5540 +12497TIP3 H192883 1.888 1.265 11.124 -0.1706 -0.2811 0.0179 +12497TIP3 H292884 1.981 1.159 11.067 0.3440 0.6667 -0.9498 +12498TIP3 OH292885 2.014 9.308 9.425 -0.6034 0.9114 0.7944 +12498TIP3 H192886 1.946 9.291 9.490 -1.0473 2.8544 0.8889 +12498TIP3 H292887 1.974 9.285 9.342 -0.0927 -1.4168 1.1007 +12499TIP3 OH292888 3.548 2.456 11.265 0.2992 -0.4457 0.2885 +12499TIP3 H192889 3.520 2.501 11.185 1.0618 -2.1145 -1.0070 +12499TIP3 H292890 3.548 2.363 11.241 2.1975 -0.8812 1.6838 +12500TIP3 OH292891 2.450 2.685 13.001 -0.1809 -0.3173 0.0509 +12500TIP3 H192892 2.498 2.758 13.041 -1.4138 1.0911 -0.9357 +12500TIP3 H292893 2.473 2.690 12.908 -2.8553 1.0042 -0.6405 +12501TIP3 OH292894 8.603 8.932 9.058 -0.1121 -0.4694 0.0960 +12501TIP3 H192895 8.536 9.000 9.064 -0.2732 -0.6037 -0.1532 +12501TIP3 H292896 8.618 8.905 9.148 0.2220 0.1540 0.2355 +12502TIP3 OH292897 5.488 3.528 13.358 0.4526 -0.1513 0.0650 +12502TIP3 H192898 5.423 3.474 13.313 -0.9248 1.8619 -0.5406 +12502TIP3 H292899 5.564 3.528 13.300 0.0014 -0.4370 -0.5338 +12503TIP3 OH292900 1.178 4.968 9.016 -0.2065 0.6760 -0.8205 +12503TIP3 H192901 1.185 4.972 8.920 0.7390 -0.0097 -0.7975 +12503TIP3 H292902 1.155 5.057 9.042 -0.5314 0.8544 -1.6923 +12504TIP3 OH292903 9.676 2.945 15.277 0.3206 -0.0222 0.6533 +12504TIP3 H192904 9.699 2.931 15.185 -1.5391 0.4317 0.0804 +12504TIP3 H292905 9.619 3.022 15.275 0.1375 -0.1019 2.1847 +12505TIP3 OH292906 0.204 9.265 13.855 0.0635 0.0539 -0.3900 +12505TIP3 H192907 0.250 9.229 13.778 -0.9701 0.3255 -1.1456 +12505TIP3 H292908 0.231 9.357 13.858 3.0157 -0.7167 1.7681 +12506TIP3 OH292909 6.775 6.112 9.631 -0.0407 -0.2513 -0.1697 +12506TIP3 H192910 6.810 6.197 9.605 2.1892 -1.1484 -0.2894 +12506TIP3 H292911 6.686 6.132 9.661 0.2963 2.0630 -0.4755 +12507TIP3 OH292912 9.756 9.560 10.529 0.2241 0.2784 0.3484 +12507TIP3 H192913 9.790 9.597 10.447 -1.1374 0.6503 -0.0763 +12507TIP3 H292914 9.829 9.567 10.590 1.0823 0.5359 -0.6693 +12508TIP3 OH292915 6.507 7.944 8.942 0.5926 -0.3588 0.1201 +12508TIP3 H192916 6.447 7.882 8.983 -0.0326 -0.5731 -1.0510 +12508TIP3 H292917 6.450 8.000 8.888 1.1875 0.9702 0.8136 +12509TIP3 OH292918 10.300 3.456 10.421 0.6783 0.4769 -0.4633 +12509TIP3 H192919 10.392 3.430 10.423 0.4480 -0.3339 -0.3614 +12509TIP3 H292920 10.288 3.507 10.502 0.4208 -1.5657 0.8453 +12510TIP3 OH292921 2.072 2.418 14.887 0.0332 -0.2725 -0.4127 +12510TIP3 H192922 2.013 2.455 14.954 -0.8149 -0.7785 -0.8547 +12510TIP3 H292923 2.160 2.437 14.919 -0.3667 0.0561 0.5309 +12511TIP3 OH292924 10.434 1.838 11.564 -0.2892 -0.2064 -0.2066 +12511TIP3 H192925 10.431 1.892 11.485 -0.0337 0.7872 0.4479 +12511TIP3 H292926 10.499 1.770 11.544 0.8275 0.8699 -0.3388 +12512TIP3 OH292927 4.863 0.890 10.769 -0.1347 -0.4571 -0.0172 +12512TIP3 H192928 4.851 0.795 10.764 1.0365 -0.6734 0.9051 +12512TIP3 H292929 4.957 0.902 10.772 -0.2868 0.6633 1.0704 +12513TIP3 OH292930 0.289 2.911 10.057 -0.0490 -0.2628 0.0678 +12513TIP3 H192931 0.384 2.903 10.056 0.0794 1.0396 -0.2834 +12513TIP3 H292932 0.262 2.880 10.144 0.4576 -2.6208 -0.5282 +12514TIP3 OH292933 3.037 8.309 8.364 0.2477 0.1057 0.1383 +12514TIP3 H192934 3.063 8.400 8.383 0.9877 -0.1504 0.3913 +12514TIP3 H292935 2.992 8.314 8.280 -0.5602 0.8451 0.5987 +12515TIP3 OH292936 9.620 9.257 13.031 -0.1811 -0.0663 -0.3368 +12515TIP3 H192937 9.674 9.178 13.026 -0.5221 -0.2070 -3.0856 +12515TIP3 H292938 9.648 9.311 12.957 -2.3121 0.8396 -0.5632 +12516TIP3 OH292939 7.878 8.796 15.404 0.2125 0.1951 -0.1400 +12516TIP3 H192940 7.972 8.800 15.420 0.0544 0.8190 0.7417 +12516TIP3 H292941 7.838 8.821 15.487 -0.7385 -0.0448 -0.5026 +12517TIP3 OH292942 8.233 8.389 16.052 0.3649 0.1700 -0.2681 +12517TIP3 H192943 8.308 8.409 16.108 -0.1945 2.8970 -0.3254 +12517TIP3 H292944 8.157 8.402 16.108 -0.1580 1.6827 -1.2435 +12518TIP3 OH292945 3.206 9.512 7.799 0.3557 -0.0168 0.0342 +12518TIP3 H192946 3.242 9.593 7.763 -1.2252 0.6260 -0.1966 +12518TIP3 H292947 3.206 9.451 7.725 -0.6829 0.5519 -0.4511 +12519TIP3 OH292948 2.793 0.249 14.900 0.3340 0.3166 -0.0948 +12519TIP3 H192949 2.766 0.230 14.990 -1.2640 1.3728 -0.3267 +12519TIP3 H292950 2.762 0.337 14.883 1.8374 0.6700 -1.2501 +12520TIP3 OH292951 1.489 9.668 11.488 -0.1908 -0.1967 0.1309 +12520TIP3 H192952 1.542 9.595 11.459 1.8772 0.7285 1.3431 +12520TIP3 H292953 1.448 9.702 11.409 2.5078 0.1640 -1.2074 +12521TIP3 OH292954 2.059 6.486 14.328 -0.3566 0.0754 -0.0978 +12521TIP3 H192955 1.972 6.448 14.316 -0.0179 -0.7127 -0.1538 +12521TIP3 H292956 2.044 6.566 14.378 -1.2420 0.6403 -1.2378 +12522TIP3 OH292957 7.894 1.437 14.036 -0.0318 -0.1760 0.5058 +12522TIP3 H192958 7.899 1.525 13.997 -0.3611 -0.2118 0.3763 +12522TIP3 H292959 7.839 1.448 14.114 -0.8439 -0.4304 -0.0100 +12523TIP3 OH292960 9.348 1.076 11.004 0.3197 0.2379 -0.7769 +12523TIP3 H192961 9.342 1.126 11.086 1.9748 -0.2420 -0.3318 +12523TIP3 H292962 9.369 1.141 10.938 -0.0946 0.4895 -0.6701 +12524TIP3 OH292963 7.925 8.983 10.947 -0.4574 0.1568 0.2347 +12524TIP3 H192964 7.844 8.939 10.921 -1.2782 0.7049 1.7204 +12524TIP3 H292965 7.994 8.923 10.922 -1.3464 -0.5335 -0.6512 +12525TIP3 OH292966 10.295 0.468 12.069 -0.0782 -0.3744 -0.2931 +12525TIP3 H192967 10.341 0.518 12.137 -0.1839 0.3481 -0.7375 +12525TIP3 H292968 10.341 0.384 12.065 -0.8691 -0.9472 1.5644 +12526TIP3 OH292969 11.230 11.525 14.731 -0.2010 0.6880 0.2052 +12526TIP3 H192970 11.160 11.470 14.768 -0.0266 -0.0994 -0.6294 +12526TIP3 H292971 11.307 11.505 14.784 0.4989 -1.7345 -1.5647 +12527TIP3 OH292972 6.490 5.490 9.694 0.2719 0.2364 -0.6958 +12527TIP3 H192973 6.403 5.519 9.668 -0.0183 -0.8068 -0.9421 +12527TIP3 H292974 6.527 5.565 9.741 -0.9023 0.5646 -0.2405 +12528TIP3 OH292975 0.026 11.580 8.251 -1.1380 0.1829 0.2753 +12528TIP3 H192976 0.018 11.552 8.342 0.8304 1.0426 0.7549 +12528TIP3 H292977 -0.011 11.668 8.249 -1.2154 0.1493 0.2268 +12529TIP3 OH292978 0.402 11.011 10.027 0.7877 -0.2744 0.3686 +12529TIP3 H192979 0.435 11.034 10.114 0.4547 -1.0668 0.7061 +12529TIP3 H292980 0.472 11.039 9.968 1.1918 -0.0977 0.9152 +12530TIP3 OH292981 8.147 6.718 11.062 -0.1759 -0.1472 0.5468 +12530TIP3 H192982 8.230 6.690 11.025 -0.5452 -0.3007 -0.1832 +12530TIP3 H292983 8.162 6.719 11.157 0.8254 0.3927 0.4030 +12531TIP3 OH292984 11.556 0.553 13.774 0.2890 -0.2417 0.5107 +12531TIP3 H192985 11.607 0.586 13.700 -1.2151 2.3012 0.4909 +12531TIP3 H292986 11.467 0.542 13.739 0.3050 -2.5762 1.0592 +12532TIP3 OH292987 5.831 9.481 15.059 0.1959 -0.2174 0.5749 +12532TIP3 H192988 5.837 9.418 15.131 0.6996 1.4162 2.0106 +12532TIP3 H292989 5.777 9.436 14.993 0.0047 -1.8933 1.8009 +12533TIP3 OH292990 1.684 3.789 12.036 -0.1631 0.1686 0.4320 +12533TIP3 H192991 1.719 3.809 11.949 -0.1459 -0.9114 0.1770 +12533TIP3 H292992 1.651 3.699 12.029 -2.0413 0.7717 0.9699 +12534TIP3 OH292993 6.234 9.486 12.214 0.3245 -0.3473 0.3104 +12534TIP3 H192994 6.232 9.560 12.275 -1.4158 -0.0832 -0.0358 +12534TIP3 H292995 6.236 9.409 12.269 0.2621 -0.0785 0.6913 +12535TIP3 OH292996 8.115 4.457 11.113 -0.1204 -0.6193 0.2998 +12535TIP3 H192997 8.101 4.549 11.135 -1.7639 -0.4244 -1.2489 +12535TIP3 H292998 8.205 4.453 11.081 0.1034 0.3615 0.7693 +12536TIP3 OH292999 4.466 11.616 15.542 0.0550 0.4708 -0.0883 +12536TIP3 H193000 4.423 11.700 15.526 -0.8279 0.2056 0.8063 +12536TIP3 H293001 4.414 11.575 15.611 0.5840 -0.7328 -0.3785 +12537TIP3 OH293002 4.722 2.315 11.705 -0.7898 0.0133 -0.0281 +12537TIP3 H193003 4.643 2.366 11.685 0.0564 0.4562 -2.6157 +12537TIP3 H293004 4.733 2.325 11.799 -1.3119 3.7325 -0.2000 +12538TIP3 OH293005 6.665 11.212 15.009 0.6313 -0.1106 -0.5848 +12538TIP3 H193006 6.586 11.234 14.959 0.4277 0.2263 -0.1316 +12538TIP3 H293007 6.728 11.280 14.985 1.2754 -1.1779 -2.0213 +12539TIP3 OH293008 7.293 7.405 14.313 -0.3094 0.4190 -0.3797 +12539TIP3 H193009 7.383 7.437 14.314 -0.3339 0.6943 -2.4560 +12539TIP3 H293010 7.301 7.310 14.306 -0.1711 0.4720 -0.9606 +12540TIP3 OH293011 3.114 4.161 8.926 0.5843 0.4770 -0.1694 +12540TIP3 H193012 3.142 4.083 8.975 0.4591 0.4509 -0.1396 +12540TIP3 H293013 3.021 4.147 8.909 0.5095 0.7262 0.0327 +12541TIP3 OH293014 8.008 5.222 8.703 -0.1275 0.0914 -0.3926 +12541TIP3 H193015 8.030 5.294 8.644 -2.8766 1.1055 -0.3192 +12541TIP3 H293016 7.931 5.181 8.663 0.1173 -1.4833 0.6689 +12542TIP3 OH293017 7.866 2.381 14.550 0.5138 -0.1421 0.1906 +12542TIP3 H193018 7.906 2.321 14.613 1.0934 -1.3938 -1.3024 +12542TIP3 H293019 7.848 2.460 14.600 0.8259 -1.1358 1.9448 +12543TIP3 OH293020 6.321 2.017 14.364 0.6485 0.3259 0.0760 +12543TIP3 H193021 6.313 1.961 14.440 1.2518 0.4858 0.2675 +12543TIP3 H293022 6.247 1.993 14.308 -1.7903 2.4161 2.1162 +12544TIP3 OH293023 9.825 1.920 10.644 -0.1912 0.1466 -0.0426 +12544TIP3 H193024 9.864 1.916 10.556 -0.1174 0.1309 -0.0090 +12544TIP3 H293025 9.874 1.990 10.688 1.8178 -1.7896 0.9770 +12545TIP3 OH293026 9.835 4.459 10.651 -0.1290 -0.0132 0.5130 +12545TIP3 H193027 9.887 4.464 10.570 -0.6845 -0.1444 0.1406 +12545TIP3 H293028 9.745 4.450 10.620 -0.5664 1.8305 1.1351 +12546TIP3 OH293029 3.130 9.091 8.781 -0.1693 -0.1124 0.5430 +12546TIP3 H193030 3.110 9.164 8.722 1.2567 -1.0657 -1.1982 +12546TIP3 H293031 3.207 9.120 8.830 0.6479 -0.5699 -0.4405 +12547TIP3 OH293032 3.574 5.221 12.766 0.7741 -0.7683 -0.1349 +12547TIP3 H193033 3.543 5.220 12.675 -0.1462 1.1055 0.1081 +12547TIP3 H293034 3.649 5.162 12.766 2.2604 0.9155 -2.6747 +12548TIP3 OH293035 11.301 4.136 15.134 0.2296 -0.4660 0.0727 +12548TIP3 H193036 11.297 4.130 15.039 1.4568 -0.7393 0.0228 +12548TIP3 H293037 11.210 4.121 15.163 -1.0460 3.5324 -1.2015 +12549TIP3 OH293038 3.542 10.297 12.274 -0.6143 -0.3891 -0.2680 +12549TIP3 H193039 3.515 10.379 12.313 -1.1458 -0.0995 -1.2115 +12549TIP3 H293040 3.600 10.256 12.339 0.2490 1.0602 -0.0931 +12550TIP3 OH293041 0.241 0.930 11.611 0.0079 -0.6059 -0.3539 +12550TIP3 H193042 0.214 0.954 11.699 -0.5378 0.4514 -0.7848 +12550TIP3 H293043 0.162 0.942 11.558 0.5891 -0.2633 -1.1525 +12551TIP3 OH293044 11.372 11.542 9.533 -0.5063 -0.4588 0.4897 +12551TIP3 H193045 11.445 11.480 9.537 -0.4009 -0.3542 0.2014 +12551TIP3 H293046 11.402 11.617 9.584 -0.1977 -0.1977 -0.0674 +12552TIP3 OH293047 5.144 11.477 17.699 -0.1110 -0.6792 0.2323 +12552TIP3 H193048 5.094 11.409 17.655 -1.3799 -0.1593 0.7917 +12552TIP3 H293049 5.136 11.554 17.642 0.5002 -0.7269 0.0755 +12553TIP3 OH293050 3.619 1.398 8.237 0.0057 -0.1763 0.2571 +12553TIP3 H193051 3.670 1.351 8.170 -0.2020 -0.0621 0.0174 +12553TIP3 H293052 3.654 1.487 8.235 -0.5152 0.0234 -0.2342 +12554TIP3 OH293053 7.740 9.816 10.297 -0.2384 0.2267 0.3792 +12554TIP3 H193054 7.832 9.840 10.303 -0.8573 3.0574 0.0461 +12554TIP3 H293055 7.715 9.835 10.207 -1.6921 2.0330 1.0869 +12555TIP3 OH293056 0.359 8.617 8.019 0.2932 -0.3935 0.1951 +12555TIP3 H193057 0.421 8.599 7.948 0.2836 2.9658 -0.8696 +12555TIP3 H293058 0.415 8.630 8.096 1.0096 2.0271 -0.6295 +12556TIP3 OH293059 0.386 9.293 11.100 0.4194 0.4297 0.3678 +12556TIP3 H193060 0.393 9.269 11.008 0.8879 0.3721 0.4162 +12556TIP3 H293061 0.292 9.305 11.115 0.2808 -0.2583 0.0628 +12557TIP3 OH293062 11.244 6.869 8.044 -0.2240 0.2592 0.6333 +12557TIP3 H193063 11.192 6.793 8.067 -0.0813 0.2045 0.7770 +12557TIP3 H293064 11.223 6.886 7.953 0.6639 -0.7056 0.2197 +12558TIP3 OH293065 9.420 11.234 10.840 -0.1258 0.1913 -0.1893 +12558TIP3 H193066 9.385 11.258 10.755 0.0607 1.2503 0.0259 +12558TIP3 H293067 9.348 11.187 10.883 0.3379 -1.9230 -1.5583 +12559TIP3 OH293068 7.260 9.149 9.258 0.0241 -0.5118 -0.7293 +12559TIP3 H193069 7.352 9.163 9.282 -0.2614 -0.1612 0.2155 +12559TIP3 H293070 7.221 9.237 9.258 0.0926 -0.4289 -2.9939 +12560TIP3 OH293071 7.782 10.273 16.410 0.3541 0.5291 -0.0694 +12560TIP3 H193072 7.772 10.366 16.390 0.1452 0.4831 -0.1852 +12560TIP3 H293073 7.695 10.245 16.438 0.6708 0.6232 1.0455 +12561TIP3 OH293074 4.480 11.671 13.683 -0.2374 0.0432 -0.0314 +12561TIP3 H193075 4.447 11.642 13.598 0.6249 -1.0547 -0.0168 +12561TIP3 H293076 4.574 11.684 13.669 -0.4759 2.4290 0.1009 +12562TIP3 OH293077 7.326 0.385 12.256 -0.2386 -0.3147 -0.1308 +12562TIP3 H193078 7.414 0.382 12.220 -0.2722 -0.9125 -0.1702 +12562TIP3 H293079 7.313 0.299 12.295 -1.7278 -1.1628 -2.3055 +12563TIP3 OH293080 5.442 2.322 9.745 0.0414 -0.0784 0.0399 +12563TIP3 H193081 5.430 2.338 9.651 -1.0539 -1.3902 -0.0739 +12563TIP3 H293082 5.534 2.296 9.753 0.1275 -0.0227 -0.6727 +12564TIP3 OH293083 6.230 7.687 16.154 -0.0387 -0.4452 0.0920 +12564TIP3 H193084 6.320 7.690 16.185 -0.2215 0.9699 0.5447 +12564TIP3 H293085 6.182 7.745 16.213 -1.2311 -1.0902 -0.2110 +12565TIP3 OH293086 4.042 8.700 14.487 0.0796 0.2756 -0.0822 +12565TIP3 H193087 4.061 8.616 14.528 4.3019 0.8193 -0.4241 +12565TIP3 H293088 4.003 8.752 14.558 -2.1128 -1.6656 0.2688 +12566TIP3 OH293089 2.104 2.433 8.288 0.0020 -0.1657 -0.4287 +12566TIP3 H193090 2.129 2.517 8.250 1.9398 -0.0441 0.9548 +12566TIP3 H293091 2.028 2.452 8.342 0.4532 0.7253 -0.0876 +12567TIP3 OH293092 8.728 10.669 11.744 0.0059 -0.0778 0.2156 +12567TIP3 H193093 8.752 10.689 11.834 -1.6230 -1.2177 0.9660 +12567TIP3 H293094 8.727 10.753 11.699 1.5484 0.4143 1.0574 +12568TIP3 OH293095 2.138 5.691 9.574 0.1591 0.2648 -0.4274 +12568TIP3 H193096 2.167 5.627 9.509 -1.5312 -0.9153 -0.0797 +12568TIP3 H293097 2.176 5.660 9.657 0.0127 0.1850 -0.3907 +12569TIP3 OH293098 9.513 8.796 10.658 0.7420 -0.5521 0.0908 +12569TIP3 H193099 9.562 8.751 10.727 0.4556 0.3705 0.9187 +12569TIP3 H293100 9.439 8.738 10.640 0.6986 -0.6983 0.7206 +12570TIP3 OH293101 0.666 2.777 14.071 -0.2870 -0.2109 0.1313 +12570TIP3 H193102 0.716 2.787 13.990 -0.7039 -1.2151 -0.2716 +12570TIP3 H293103 0.683 2.857 14.121 1.9668 -0.6530 0.1526 +12571TIP3 OH293104 1.375 0.281 12.442 -0.1123 -0.0455 -0.2418 +12571TIP3 H193105 1.286 0.313 12.425 0.2559 -0.0840 -2.4717 +12571TIP3 H293106 1.422 0.358 12.474 -0.7480 0.1564 0.2270 +12572TIP3 OH293107 5.306 7.005 12.407 0.7961 0.0621 0.1310 +12572TIP3 H193108 5.354 7.010 12.325 0.0838 1.5112 -0.2192 +12572TIP3 H293109 5.239 6.939 12.392 0.3961 0.6251 -0.6054 +12573TIP3 OH293110 2.504 5.994 14.674 -0.2387 0.1966 -0.1107 +12573TIP3 H193111 2.470 5.914 14.715 -0.7948 0.7597 0.5490 +12573TIP3 H293112 2.583 5.966 14.628 -0.5151 -0.7639 -0.0216 +12574TIP3 OH293113 10.075 9.218 12.226 0.8987 0.0131 0.3890 +12574TIP3 H193114 10.105 9.164 12.153 1.0861 0.8132 -0.1278 +12574TIP3 H293115 10.032 9.156 12.285 -1.4552 -0.3130 -1.5301 +12575TIP3 OH293116 2.489 9.018 7.752 -0.4019 -0.1796 0.1576 +12575TIP3 H193117 2.568 9.001 7.803 0.7294 -3.5397 -2.3325 +12575TIP3 H293118 2.508 9.099 7.705 0.5827 0.2628 1.2730 +12576TIP3 OH293119 0.201 4.220 13.195 -0.2617 0.0779 0.1705 +12576TIP3 H193120 0.215 4.127 13.174 0.6929 -0.2749 2.1316 +12576TIP3 H293121 0.155 4.255 13.119 -2.4856 -2.4671 0.2087 +12577TIP3 OH293122 5.298 9.620 13.183 0.1079 0.4213 -0.0089 +12577TIP3 H193123 5.299 9.579 13.097 -0.6417 0.3431 0.0177 +12577TIP3 H293124 5.363 9.690 13.177 -1.0786 1.4722 -1.1635 +12578TIP3 OH293125 6.374 11.439 11.874 0.9102 -0.1738 0.1607 +12578TIP3 H193126 6.415 11.525 11.885 -0.1623 0.4509 -0.5655 +12578TIP3 H293127 6.393 11.393 11.955 0.7462 1.0643 0.9292 +12579TIP3 OH293128 2.416 11.090 13.683 0.2569 -0.7006 -0.3150 +12579TIP3 H193129 2.415 11.130 13.597 -0.0312 1.4225 0.6225 +12579TIP3 H293130 2.502 11.112 13.719 -0.4521 0.4294 0.7816 +12580TIP3 OH293131 11.461 1.731 9.288 -0.5444 -0.3077 0.2947 +12580TIP3 H193132 11.529 1.724 9.221 0.8748 2.3998 1.2934 +12580TIP3 H293133 11.382 1.697 9.245 0.6607 -0.2158 -2.1737 +12581TIP3 OH293134 3.007 11.457 10.069 0.0143 0.3126 -0.4794 +12581TIP3 H193135 2.984 11.396 10.139 -0.9122 -0.5349 -1.4836 +12581TIP3 H293136 3.011 11.403 9.991 1.3264 1.1943 -1.0537 +12582TIP3 OH293137 0.546 3.381 8.591 -0.0867 -0.2515 -0.0176 +12582TIP3 H193138 0.524 3.328 8.668 -0.6126 -0.6151 -0.4140 +12582TIP3 H293139 0.630 3.346 8.561 -0.6914 -1.2484 -0.6050 +12583TIP3 OH293140 9.558 2.752 11.046 0.3483 -0.3007 0.2133 +12583TIP3 H193141 9.563 2.720 11.136 0.5266 1.9924 1.0643 +12583TIP3 H293142 9.584 2.844 11.051 -1.4521 0.4197 -1.8909 +12584TIP3 OH293143 11.222 6.733 8.814 0.1262 0.2711 0.1284 +12584TIP3 H193144 11.177 6.649 8.805 -0.3867 0.5249 0.2460 +12584TIP3 H293145 11.155 6.791 8.851 0.8841 0.3765 1.3670 +12585TIP3 OH293146 10.636 3.995 9.433 0.0021 -0.3830 0.2194 +12585TIP3 H193147 10.666 4.075 9.391 3.3739 -1.7389 -0.2695 +12585TIP3 H293148 10.570 3.960 9.373 0.8096 0.4346 -1.1962 +12586TIP3 OH293149 5.491 2.623 10.898 -0.1040 0.1237 0.2563 +12586TIP3 H193150 5.553 2.695 10.897 1.1596 -0.9340 -0.3598 +12586TIP3 H293151 5.515 2.569 10.823 -1.4006 -0.6256 0.3459 +12587TIP3 OH293152 6.647 10.043 15.851 -0.2941 -0.4893 -0.0911 +12587TIP3 H193153 6.558 10.068 15.879 -0.4916 -0.5310 -0.6582 +12587TIP3 H293154 6.700 10.121 15.869 -1.0947 0.8053 -2.7557 +12588TIP3 OH293155 8.690 10.716 8.797 0.3344 -0.5050 -0.1803 +12588TIP3 H193156 8.681 10.621 8.790 -0.2472 -0.3357 -2.2766 +12588TIP3 H293157 8.779 10.734 8.767 -0.2843 -0.2483 -2.0026 +12589TIP3 OH293158 4.759 6.532 9.383 -0.2953 -0.0278 0.5413 +12589TIP3 H193159 4.694 6.526 9.313 1.9536 -0.1036 -1.6639 +12589TIP3 H293160 4.780 6.440 9.403 0.6971 0.0057 -0.3139 +12590TIP3 OH293161 1.954 0.302 11.616 0.3251 0.0712 0.3743 +12590TIP3 H193162 2.000 0.379 11.649 -1.4411 0.7513 1.3830 +12590TIP3 H293163 1.892 0.337 11.552 0.3727 -0.6833 -0.0940 +12591TIP3 OH293164 6.025 11.207 13.832 0.0499 0.0102 0.5617 +12591TIP3 H193165 6.077 11.271 13.881 0.8543 -0.7014 0.6617 +12591TIP3 H293166 6.013 11.134 13.892 -1.4134 0.3071 0.6722 +12592TIP3 OH293167 1.113 8.093 13.204 -0.3218 0.0565 0.0300 +12592TIP3 H193168 1.179 8.051 13.150 0.2737 0.1444 0.6838 +12592TIP3 H293169 1.031 8.051 13.178 0.0854 -0.5651 -0.2732 +12593TIP3 OH293170 9.128 4.107 8.307 0.0771 -0.0003 0.9533 +12593TIP3 H193171 9.155 4.158 8.383 -1.8548 0.0595 1.6736 +12593TIP3 H293172 9.090 4.027 8.344 -0.6413 -0.0933 0.0581 +12594TIP3 OH293173 0.620 9.736 10.006 0.6215 -0.6035 -0.1617 +12594TIP3 H193174 0.546 9.785 9.971 1.0708 0.6941 0.5992 +12594TIP3 H293175 0.581 9.664 10.055 -0.1837 0.3080 0.5859 +12595TIP3 OH293176 10.497 4.405 9.578 0.2189 0.3100 0.1535 +12595TIP3 H193177 10.465 4.493 9.559 0.3748 0.5437 0.9250 +12595TIP3 H293178 10.431 4.347 9.541 -0.6366 0.7762 0.9019 +12596TIP3 OH293179 11.061 2.818 11.667 0.7961 -0.1678 -0.7005 +12596TIP3 H193180 11.030 2.730 11.689 1.9566 -0.2298 0.9611 +12596TIP3 H293181 11.124 2.804 11.596 1.3432 -0.7740 -0.1190 +12597TIP3 OH293182 6.674 6.618 14.534 0.4293 0.3088 -0.3532 +12597TIP3 H193183 6.739 6.595 14.601 0.2338 1.4626 0.2562 +12597TIP3 H293184 6.623 6.537 14.522 -0.4396 0.4261 1.9571 +12598TIP3 OH293185 0.730 11.359 10.362 0.3973 0.2647 0.0440 +12598TIP3 H193186 0.684 11.280 10.389 -0.9789 0.7949 -0.6920 +12598TIP3 H293187 0.822 11.343 10.386 -0.3326 -0.2863 2.7415 +12599TIP3 OH293188 9.701 5.629 13.070 -0.2232 0.4653 -0.0686 +12599TIP3 H193189 9.607 5.644 13.077 -0.1865 0.5672 0.1839 +12599TIP3 H293190 9.737 5.657 13.154 -0.2141 -1.5915 0.6763 +12600TIP3 OH293191 9.959 0.968 15.290 -0.1098 0.1458 0.0433 +12600TIP3 H193192 9.962 1.049 15.342 -0.4130 0.4836 -0.4566 +12600TIP3 H293193 9.899 0.911 15.338 0.1495 0.1901 0.4284 +12601TIP3 OH293194 8.276 3.678 10.790 -0.2060 -0.1421 0.0236 +12601TIP3 H193195 8.333 3.748 10.822 -1.0276 0.9064 -0.7107 +12601TIP3 H293196 8.271 3.616 10.862 0.4211 0.6364 0.7636 +12602TIP3 OH293197 6.764 10.081 13.325 -0.2739 0.7157 -0.2487 +12602TIP3 H193198 6.839 10.140 13.342 1.2524 -1.6006 1.7655 +12602TIP3 H293199 6.798 10.017 13.264 -0.9076 0.1694 -0.0370 +12603TIP3 OH293200 6.724 0.387 10.963 0.0468 0.1242 -0.5979 +12603TIP3 H193201 6.737 0.308 11.015 0.3865 1.1909 0.9943 +12603TIP3 H293202 6.771 0.370 10.881 0.2342 -1.2514 -0.2225 +12604TIP3 OH293203 4.547 3.167 14.100 -0.0814 0.3941 -0.5684 +12604TIP3 H193204 4.498 3.229 14.155 -0.4608 1.2592 -1.8472 +12604TIP3 H293205 4.507 3.175 14.014 1.5557 0.2628 -1.3725 +12605TIP3 OH293206 8.249 3.470 9.221 0.4862 -0.2922 -0.1533 +12605TIP3 H193207 8.259 3.469 9.316 0.8409 0.7098 -0.1684 +12605TIP3 H293208 8.324 3.419 9.188 -0.3298 -1.7309 0.1317 +12606TIP3 OH293209 9.546 7.031 14.841 0.0190 -0.5507 -0.5500 +12606TIP3 H193210 9.541 7.068 14.753 1.0106 0.2152 -0.3072 +12606TIP3 H293211 9.458 7.043 14.877 0.3536 2.0113 -0.3611 +12607TIP3 OH293212 3.357 3.211 11.663 -0.1254 -0.1633 0.0010 +12607TIP3 H193213 3.445 3.188 11.694 -0.1039 -0.9825 -0.6370 +12607TIP3 H293214 3.312 3.243 11.741 1.0631 1.3123 0.1390 +12608TIP3 OH293215 1.083 9.788 12.544 0.5197 0.4112 -0.2288 +12608TIP3 H193216 1.118 9.870 12.579 0.4746 1.0956 -1.6778 +12608TIP3 H293217 1.131 9.775 12.462 1.5346 -1.7876 0.6289 +12609TIP3 OH293218 0.218 3.688 8.137 -0.0505 -0.5966 0.4221 +12609TIP3 H193219 0.223 3.632 8.060 -0.2376 1.8270 -1.4598 +12609TIP3 H293220 0.307 3.720 8.150 -0.6402 1.8366 -1.0898 +12610TIP3 OH293221 5.014 4.864 9.339 -0.0518 0.0453 -0.2178 +12610TIP3 H193222 4.937 4.838 9.288 -0.4954 0.2087 0.3587 +12610TIP3 H293223 5.032 4.789 9.396 -2.3305 1.4556 2.6412 +12611TIP3 OH293224 2.092 4.516 8.927 -0.2567 0.3063 0.2205 +12611TIP3 H193225 2.132 4.588 8.879 1.5636 -0.7501 0.0589 +12611TIP3 H293226 2.165 4.477 8.975 -1.3082 -1.0993 0.7241 +12612TIP3 OH293227 2.522 1.932 8.105 -0.6844 0.1869 -0.2719 +12612TIP3 H193228 2.576 1.871 8.055 2.1282 0.4717 2.1664 +12612TIP3 H293229 2.580 2.007 8.123 -2.0514 0.8067 1.9771 +12613TIP3 OH293230 11.298 0.566 13.616 0.0457 0.6054 0.1768 +12613TIP3 H193231 11.219 0.581 13.565 -0.4456 -1.7419 0.1255 +12613TIP3 H293232 11.329 0.480 13.587 1.4011 0.5120 1.7459 +12614TIP3 OH293233 8.099 10.358 13.334 -0.4457 -0.1997 0.5615 +12614TIP3 H193234 8.023 10.334 13.280 -0.3759 1.4020 -0.3067 +12614TIP3 H293235 8.069 10.432 13.387 0.7036 0.9699 -0.3560 +12615TIP3 OH293236 5.467 3.693 11.508 -0.4114 -0.2420 0.6557 +12615TIP3 H193237 5.451 3.623 11.445 1.4427 0.9765 -1.2943 +12615TIP3 H293238 5.420 3.768 11.474 -0.7563 0.0106 1.6515 +12616TIP3 OH293239 4.475 0.507 13.406 -0.9366 0.6731 -0.2116 +12616TIP3 H193240 4.433 0.550 13.332 -0.8300 -0.6785 -1.0984 +12616TIP3 H293241 4.527 0.575 13.448 -1.7610 1.6846 -0.8033 +12617TIP3 OH293242 4.523 2.663 11.970 -0.9143 -0.6557 -0.0260 +12617TIP3 H193243 4.505 2.694 12.059 0.2285 1.3527 -0.4146 +12617TIP3 H293244 4.487 2.732 11.914 -0.4459 -1.2431 -1.0698 +12618TIP3 OH293245 7.662 10.441 12.593 -0.4627 0.1507 -0.0437 +12618TIP3 H193246 7.662 10.537 12.591 -0.8924 0.1506 -1.6154 +12618TIP3 H293247 7.570 10.417 12.603 -0.4122 -0.1019 -0.1875 +12619TIP3 OH293248 2.285 11.403 13.535 -0.0956 -0.1960 -0.0248 +12619TIP3 H193249 2.196 11.379 13.562 0.2030 -3.3867 -1.4670 +12619TIP3 H293250 2.277 11.423 13.442 0.6026 0.2414 0.0062 +12620TIP3 OH293251 5.097 7.405 11.087 -0.2911 -0.2041 0.1633 +12620TIP3 H193252 5.059 7.421 11.174 1.0086 0.9110 0.5635 +12620TIP3 H293253 5.109 7.492 11.050 0.0860 -0.6301 -0.7336 +12621TIP3 OH293254 8.483 2.259 13.136 0.4695 -0.4644 -0.4812 +12621TIP3 H193255 8.511 2.350 13.148 -3.7644 1.0194 -0.4025 +12621TIP3 H293256 8.527 2.231 13.055 2.1525 1.4763 -0.3232 +12622TIP3 OH293257 10.599 10.775 8.658 0.3042 -0.0293 -0.1736 +12622TIP3 H193258 10.578 10.682 8.662 1.3230 -0.3479 -1.4733 +12622TIP3 H293259 10.515 10.818 8.641 -0.1942 -0.6859 0.5522 +12623TIP3 OH293260 0.985 1.639 13.289 -0.0540 -0.2980 -0.7018 +12623TIP3 H193261 1.018 1.588 13.363 -2.1544 -2.2929 -1.0400 +12623TIP3 H293262 1.064 1.665 13.241 1.2243 -1.1074 0.8436 +12624TIP3 OH293263 2.500 4.618 8.512 0.5225 0.1502 -0.2734 +12624TIP3 H193264 2.520 4.559 8.584 -1.2583 1.0040 0.9871 +12624TIP3 H293265 2.413 4.593 8.483 0.1465 1.5020 -0.3764 +12625TIP3 OH293266 10.475 6.857 11.486 0.6552 0.1185 0.1512 +12625TIP3 H193267 10.409 6.844 11.418 1.3406 1.0750 -0.7399 +12625TIP3 H293268 10.541 6.913 11.445 0.5444 1.7004 1.9477 +12626TIP3 OH293269 1.537 10.991 8.744 0.0970 0.3529 -0.2392 +12626TIP3 H193270 1.478 10.930 8.701 0.7964 0.1047 -0.8828 +12626TIP3 H293271 1.548 10.956 8.832 0.4066 -0.4078 -0.5689 +12627TIP3 OH293272 7.510 4.089 10.448 -0.5005 0.4794 0.2927 +12627TIP3 H193273 7.527 4.164 10.506 -0.0000 1.0841 -0.6163 +12627TIP3 H293274 7.422 4.061 10.471 -0.8074 1.5301 0.4534 +12628TIP3 OH293275 9.291 8.404 11.015 -0.6972 -0.5759 -0.4207 +12628TIP3 H193276 9.230 8.389 10.943 -1.0629 -0.6385 -0.0978 +12628TIP3 H293277 9.251 8.475 11.066 -1.3516 -1.7505 0.7477 +12629TIP3 OH293278 11.216 11.652 10.583 -0.4239 0.0103 0.0116 +12629TIP3 H193279 11.162 11.721 10.619 -4.0466 -1.4135 -2.1707 +12629TIP3 H293280 11.194 11.574 10.635 0.1601 -0.4411 -0.3992 +12630TIP3 OH293281 3.050 3.032 8.761 0.0937 0.4311 0.0700 +12630TIP3 H193282 3.103 3.005 8.836 0.4971 0.4806 -0.1916 +12630TIP3 H293283 3.026 2.950 8.718 -1.1782 0.3113 0.9270 +12631TIP3 OH293284 11.383 1.415 12.538 -0.0136 0.3660 0.1814 +12631TIP3 H193285 11.425 1.500 12.554 0.4709 0.0203 0.8124 +12631TIP3 H293286 11.450 1.351 12.562 -1.0285 -0.2109 1.6232 +12632TIP3 OH293287 10.141 6.920 7.264 -0.1841 -0.5517 0.0585 +12632TIP3 H193288 10.095 6.975 7.328 1.8095 0.0276 1.0688 +12632TIP3 H293289 10.225 6.900 7.305 0.5128 -1.5321 -1.7212 +12633TIP3 OH293290 0.979 4.646 12.379 -0.4938 -0.2278 -0.1816 +12633TIP3 H193291 0.978 4.647 12.475 0.4073 -0.6497 -0.1603 +12633TIP3 H293292 0.891 4.619 12.355 -0.9033 0.4198 0.5093 +12634TIP3 OH293293 5.265 5.257 11.390 0.1612 0.9064 0.1385 +12634TIP3 H193294 5.255 5.163 11.407 -0.2943 0.3906 -2.4403 +12634TIP3 H293295 5.204 5.299 11.451 -1.7225 -0.7020 -0.5041 +12635TIP3 OH293296 9.006 2.412 14.617 0.0113 0.4382 0.3217 +12635TIP3 H193297 9.024 2.320 14.637 2.9916 0.6714 -0.8134 +12635TIP3 H293298 9.036 2.459 14.694 -1.1108 0.5231 0.7226 +12636TIP3 OH293299 3.331 3.654 9.339 -0.2642 0.4984 0.0961 +12636TIP3 H193300 3.265 3.601 9.384 -0.6178 0.6167 -0.2832 +12636TIP3 H293301 3.354 3.603 9.261 0.3570 0.2887 0.4080 +12637TIP3 OH293302 6.928 9.002 14.309 0.6490 0.4576 -0.6386 +12637TIP3 H193303 6.878 9.049 14.377 0.5544 1.2170 -1.2205 +12637TIP3 H293304 7.019 9.008 14.338 0.4347 -1.0133 0.4793 +12638TIP3 OH293305 11.310 1.720 10.142 -0.3642 -0.3498 -0.0525 +12638TIP3 H193306 11.221 1.696 10.116 -0.9133 -0.4449 1.7762 +12638TIP3 H293307 11.356 1.637 10.153 -1.2445 -0.5777 2.8155 +12639TIP3 OH293308 9.026 2.933 11.804 -0.1459 0.0545 -0.3446 +12639TIP3 H193309 8.936 2.955 11.825 -0.0798 0.8778 -0.8727 +12639TIP3 H293310 9.074 2.944 11.886 -0.9505 -3.1026 0.6873 +12640TIP3 OH293311 3.542 6.808 14.596 0.7931 -0.7658 0.8041 +12640TIP3 H193312 3.566 6.717 14.580 -0.8158 -1.6138 2.8884 +12640TIP3 H293313 3.471 6.825 14.534 0.2400 -1.3403 1.2725 +12641TIP3 OH293314 9.421 1.584 10.194 0.4858 -0.4213 -0.2001 +12641TIP3 H193315 9.366 1.574 10.116 0.5100 1.9889 -0.5849 +12641TIP3 H293316 9.468 1.501 10.200 -2.0354 -2.0027 -0.7314 +12642TIP3 OH293317 5.928 7.935 9.320 -0.5479 -0.4204 0.4112 +12642TIP3 H193318 5.980 7.997 9.271 0.3115 -0.4781 1.2205 +12642TIP3 H293319 5.843 7.933 9.275 0.2509 -0.5986 -1.1413 +12643TIP3 OH293320 6.454 9.821 12.057 -0.0952 0.5077 0.5717 +12643TIP3 H193321 6.491 9.748 12.009 -1.5175 -0.5123 0.9597 +12643TIP3 H293322 6.487 9.811 12.146 -1.6972 -0.7652 1.0722 +12644TIP3 OH293323 6.374 4.967 10.202 -0.5748 0.0535 -0.0397 +12644TIP3 H193324 6.315 5.042 10.196 0.2204 0.8931 1.6730 +12644TIP3 H293325 6.453 4.995 10.155 -0.3718 0.2108 0.3860 +12645TIP3 OH293326 4.435 10.488 14.772 -0.1563 0.0213 -0.0823 +12645TIP3 H193327 4.364 10.549 14.792 -0.5403 -0.6843 0.7505 +12645TIP3 H293328 4.394 10.421 14.717 0.2049 0.3665 -0.7820 +12646TIP3 OH293329 11.073 10.689 13.326 -0.4823 0.5262 -0.4830 +12646TIP3 H193330 11.118 10.771 13.302 0.3076 0.2272 -0.0516 +12646TIP3 H293331 11.073 10.689 13.421 -0.1947 -0.1210 -0.4786 +12647TIP3 OH293332 11.033 3.024 9.614 0.2861 -0.1691 0.2436 +12647TIP3 H193333 10.949 2.988 9.643 0.6416 0.1231 1.7303 +12647TIP3 H293334 11.089 2.947 9.602 -0.1716 -0.3633 -0.7422 +12648TIP3 OH293335 3.693 5.042 8.529 -0.2413 -0.4313 -0.4208 +12648TIP3 H193336 3.681 4.947 8.524 -1.3793 -0.3387 0.0895 +12648TIP3 H293337 3.719 5.057 8.620 2.4940 -0.4624 -1.1129 +12649TIP3 OH293338 4.777 9.655 14.949 0.4072 0.0160 -0.1703 +12649TIP3 H193339 4.741 9.647 15.037 2.3220 -2.6732 0.4753 +12649TIP3 H293340 4.707 9.624 14.891 -0.1809 -0.0250 0.5453 +12650TIP3 OH293341 5.477 2.048 9.326 -0.0111 -0.0474 -0.1019 +12650TIP3 H193342 5.535 1.980 9.360 1.7932 1.7365 0.6051 +12650TIP3 H293343 5.531 2.097 9.264 -0.4900 2.0988 1.0885 +12651TIP3 OH293344 3.960 3.805 9.972 0.2724 -0.0799 0.5560 +12651TIP3 H193345 4.029 3.869 9.955 2.4988 -1.9096 2.1545 +12651TIP3 H293346 3.937 3.819 10.064 -0.1097 -0.7749 0.5721 +12652TIP3 OH293347 5.350 1.142 11.304 0.4910 0.2370 -0.0057 +12652TIP3 H193348 5.335 1.230 11.269 1.5973 0.3274 -0.2971 +12652TIP3 H293349 5.434 1.148 11.348 -0.3168 -0.1962 1.6702 +12653TIP3 OH293350 10.182 0.871 16.389 -0.2457 0.0656 -0.0730 +12653TIP3 H193351 10.134 0.898 16.467 2.1127 -0.1344 1.5365 +12653TIP3 H293352 10.250 0.937 16.377 -0.1949 -0.2249 -1.6283 +12654TIP3 OH293353 11.166 10.877 8.324 -0.4415 -0.1011 0.5827 +12654TIP3 H193354 11.093 10.909 8.271 1.1084 0.5574 -1.2523 +12654TIP3 H293355 11.203 10.805 8.273 1.2067 0.6588 0.6359 +12655TIP3 OH293356 5.692 6.820 10.691 -0.4211 -0.1122 -0.5194 +12655TIP3 H193357 5.636 6.753 10.730 0.0331 -1.0542 -1.4330 +12655TIP3 H293358 5.737 6.859 10.765 -1.6790 0.1077 0.1537 +12656TIP3 OH293359 8.561 0.622 10.306 -0.1355 -0.0888 -0.7241 +12656TIP3 H193360 8.572 0.650 10.397 1.2244 -1.1750 -0.5162 +12656TIP3 H293361 8.532 0.701 10.260 1.5396 1.1422 0.2005 +12657TIP3 OH293362 2.860 1.995 12.823 1.0903 -0.0629 0.3642 +12657TIP3 H193363 2.897 2.072 12.778 -0.4508 0.8583 0.6242 +12657TIP3 H293364 2.934 1.960 12.874 1.7435 1.4401 0.5093 +12658TIP3 OH293365 5.078 9.833 14.718 0.2011 -0.0469 -0.6319 +12658TIP3 H193366 5.004 9.772 14.714 0.1821 -0.0259 -0.6010 +12658TIP3 H293367 5.143 9.789 14.773 -0.0683 0.2336 -0.0784 +12659TIP3 OH293368 2.801 0.623 12.824 -0.4643 0.0442 0.3295 +12659TIP3 H193369 2.845 0.575 12.894 -0.7849 -2.6978 -1.2060 +12659TIP3 H293370 2.872 0.655 12.768 -0.2818 -1.9605 -0.6451 +12660TIP3 OH293371 5.437 9.379 9.692 0.2515 -0.1071 0.3210 +12660TIP3 H193372 5.499 9.452 9.698 0.1746 -0.0776 0.7892 +12660TIP3 H293373 5.476 9.320 9.627 0.7135 -0.0334 0.5235 +12661TIP3 OH293374 1.497 2.309 8.871 -0.0929 0.3892 0.1045 +12661TIP3 H193375 1.581 2.324 8.913 0.5238 -1.9058 -0.1976 +12661TIP3 H293376 1.496 2.370 8.797 0.3657 1.8965 1.2815 +12662TIP3 OH293377 10.417 10.496 15.015 0.1182 -0.0655 0.2404 +12662TIP3 H193378 10.512 10.504 15.007 0.0247 1.2592 0.3317 +12662TIP3 H293379 10.405 10.418 15.069 1.2093 0.5775 1.4850 +12663TIP3 OH293380 0.363 8.455 8.274 0.3794 -0.1512 -0.0106 +12663TIP3 H193381 0.297 8.458 8.205 0.7951 1.2325 -0.3821 +12663TIP3 H293382 0.365 8.363 8.301 0.2918 -0.7700 -1.9339 +12664TIP3 OH293383 3.851 3.316 10.384 0.6360 -0.4090 0.5662 +12664TIP3 H193384 3.927 3.373 10.395 1.7849 -1.8191 0.2000 +12664TIP3 H293385 3.850 3.261 10.462 0.1068 -0.5664 0.4570 +12665TIP3 OH293386 9.897 9.314 11.993 0.2136 -0.7094 -0.3512 +12665TIP3 H193387 9.947 9.365 11.929 1.2259 0.8327 1.5576 +12665TIP3 H293388 9.959 9.294 12.062 -1.1664 -1.1396 0.8148 +12666TIP3 OH293389 3.982 8.429 11.491 -0.1131 -0.3423 0.2635 +12666TIP3 H193390 3.970 8.486 11.415 1.4107 2.7249 2.1066 +12666TIP3 H293391 3.943 8.345 11.465 -0.5966 0.8450 -3.4397 +12667TIP3 OH293392 10.216 2.768 13.003 0.3151 -0.7961 -0.1918 +12667TIP3 H193393 10.251 2.681 13.022 1.0435 -0.3642 0.5043 +12667TIP3 H293394 10.290 2.827 13.015 -0.2692 -0.0353 -0.2444 +12668TIP3 OH293395 9.570 3.113 13.305 -0.1341 0.1106 -0.8895 +12668TIP3 H193396 9.665 3.113 13.313 -0.1197 1.6719 -0.8534 +12668TIP3 H293397 9.547 3.204 13.290 -1.9027 0.4558 2.8494 +12669TIP3 OH293398 8.437 1.464 11.448 0.2028 0.4013 0.0532 +12669TIP3 H193399 8.510 1.519 11.477 -0.9752 1.6999 0.6755 +12669TIP3 H293400 8.474 1.411 11.378 1.3919 2.0475 -0.6446 +12670TIP3 OH293401 6.151 4.506 14.405 -0.3320 0.2034 -0.2374 +12670TIP3 H193402 6.131 4.453 14.482 1.3417 -2.4834 -1.5036 +12670TIP3 H293403 6.237 4.477 14.377 -0.8683 1.0577 -3.1370 +12671TIP3 OH293404 2.278 9.139 12.333 0.5073 -0.8329 -0.1270 +12671TIP3 H193405 2.256 9.200 12.262 2.6360 1.8861 1.3597 +12671TIP3 H293406 2.206 9.148 12.395 1.5579 1.6008 0.8512 +12672TIP3 OH293407 2.534 1.416 11.993 -1.0914 0.1127 -0.1138 +12672TIP3 H193408 2.574 1.372 12.068 -0.8619 0.4116 -0.0590 +12672TIP3 H293409 2.532 1.350 11.925 -0.5689 0.0759 -0.0919 +12673TIP3 OH293410 8.271 7.592 11.221 -0.2637 -0.5350 -0.1370 +12673TIP3 H193411 8.176 7.582 11.229 -0.3845 0.6666 0.0668 +12673TIP3 H293412 8.301 7.507 11.189 -1.1976 -1.4893 1.3879 +12674TIP3 OH293413 11.582 9.366 12.525 -0.2679 0.3100 -0.0076 +12674TIP3 H193414 11.674 9.337 12.527 -0.2666 0.3362 0.2874 +12674TIP3 H293415 11.539 9.314 12.593 -0.6220 -0.2052 -0.6156 +12675TIP3 OH293416 6.668 4.572 10.308 0.3716 0.2663 0.4228 +12675TIP3 H193417 6.750 4.607 10.342 0.5547 0.3913 -0.1316 +12675TIP3 H293418 6.617 4.650 10.284 -0.2520 0.2170 1.5395 +12676TIP3 OH293419 10.254 7.104 8.828 -0.1164 -0.0534 -0.1322 +12676TIP3 H193420 10.338 7.123 8.786 -0.7869 -0.6111 -1.8069 +12676TIP3 H293421 10.250 7.008 8.831 -0.2202 -0.0254 0.9686 +12677TIP3 OH293422 4.081 0.703 16.193 0.4760 -0.6591 0.4309 +12677TIP3 H193423 3.996 0.739 16.169 1.1181 -0.1866 -1.2999 +12677TIP3 H293424 4.126 0.775 16.236 1.0371 0.0600 -1.2742 +12678TIP3 OH293425 9.783 5.414 11.120 0.0138 0.5056 0.0889 +12678TIP3 H193426 9.873 5.391 11.143 0.5196 2.5106 0.3629 +12678TIP3 H293427 9.789 5.503 11.085 -1.8924 0.7928 0.3573 +12679TIP3 OH293428 8.967 9.821 10.001 -0.0288 -0.0716 0.3005 +12679TIP3 H193429 8.890 9.855 9.955 -0.1556 0.5771 0.9723 +12679TIP3 H293430 9.012 9.768 9.935 0.2046 1.4464 -0.8291 +12680TIP3 OH293431 10.957 7.719 10.822 -0.4569 -0.5565 0.1157 +12680TIP3 H193432 10.937 7.764 10.740 -0.5770 -1.7617 -0.5493 +12680TIP3 H293433 11.049 7.738 10.838 -0.4771 -0.1663 -0.2049 +12681TIP3 OH293434 8.316 11.497 9.021 0.1116 -0.3034 -0.0464 +12681TIP3 H193435 8.362 11.464 8.944 -1.0518 2.2680 -1.9876 +12681TIP3 H293436 8.229 11.457 9.016 0.6140 -1.6515 1.1175 +12682TIP3 OH293437 8.556 0.480 12.584 0.3381 0.2135 -0.4214 +12682TIP3 H193438 8.595 0.405 12.627 1.0041 1.5907 1.5128 +12682TIP3 H293439 8.500 0.442 12.516 0.1231 -2.0479 0.9011 +12683TIP3 OH293440 5.673 8.759 14.366 0.2383 0.0419 0.4759 +12683TIP3 H193441 5.650 8.666 14.366 -0.7181 0.2146 -1.3891 +12683TIP3 H293442 5.628 8.794 14.289 -0.5767 2.3494 1.8856 +12684TIP3 OH293443 8.737 7.697 14.204 -0.7462 0.4350 0.2603 +12684TIP3 H193444 8.728 7.621 14.147 -0.8208 1.5976 -1.3316 +12684TIP3 H293445 8.831 7.700 14.224 -0.4152 1.0322 -1.2866 +12685TIP3 OH293446 9.402 8.380 12.953 -0.5490 0.4126 -0.0733 +12685TIP3 H193447 9.457 8.443 12.905 1.3016 -0.2034 1.1421 +12685TIP3 H293448 9.395 8.305 12.894 1.3036 -0.1407 0.3267 +12686TIP3 OH293449 9.610 0.299 8.654 -0.3105 0.4381 0.1811 +12686TIP3 H193450 9.672 0.367 8.628 -0.7663 1.0751 0.7108 +12686TIP3 H293451 9.650 0.217 8.625 -0.1853 0.9980 -1.3097 +12687TIP3 OH293452 6.789 11.049 9.750 0.1404 -0.4975 -0.5312 +12687TIP3 H193453 6.699 11.053 9.783 0.6820 -0.9463 1.0694 +12687TIP3 H293454 6.785 11.094 9.665 -1.2273 1.1606 0.3466 +12688TIP3 OH293455 9.056 9.960 8.772 -0.3076 0.4352 0.8689 +12688TIP3 H193456 9.024 10.047 8.796 0.8844 1.2449 -0.3315 +12688TIP3 H293457 9.137 9.950 8.821 0.9866 1.1849 -0.9891 +12689TIP3 OH293458 4.915 5.567 11.504 -0.3144 0.7658 0.0941 +12689TIP3 H193459 4.978 5.626 11.546 -1.3506 2.3160 -0.4609 +12689TIP3 H293460 4.849 5.550 11.572 -1.1823 2.0503 -0.3991 +12690TIP3 OH293461 10.696 1.156 13.702 -0.3262 -0.2130 -0.2497 +12690TIP3 H193462 10.646 1.183 13.625 0.0551 -1.0209 -0.7889 +12690TIP3 H293463 10.720 1.065 13.685 -0.5385 -0.5229 0.9886 +12691TIP3 OH293464 8.367 0.570 14.739 0.5740 -0.1024 0.4690 +12691TIP3 H193465 8.388 0.625 14.814 0.4665 -0.8110 1.0355 +12691TIP3 H293466 8.350 0.631 14.668 -2.1946 0.7221 1.7333 +12692TIP3 OH293467 2.944 4.222 13.257 -0.9905 -0.3691 -0.2394 +12692TIP3 H193468 2.921 4.314 13.244 -2.6635 -0.8741 -1.2183 +12692TIP3 H293469 3.039 4.221 13.262 -0.9265 1.3726 -0.4670 +12693TIP3 OH293470 11.633 2.111 12.541 0.6402 -0.7250 0.6244 +12693TIP3 H193471 11.663 2.118 12.450 1.3423 -1.1550 0.8146 +12693TIP3 H293472 11.658 2.023 12.567 -2.1179 -1.6786 0.3412 +12694TIP3 OH293473 5.342 3.175 12.454 -0.1565 -0.2710 0.1753 +12694TIP3 H193474 5.342 3.252 12.512 1.8191 -0.1327 0.0589 +12694TIP3 H293475 5.250 3.163 12.431 -0.5373 2.0554 0.2060 +12695TIP3 OH293476 9.507 8.731 14.693 0.7405 -0.7502 0.2773 +12695TIP3 H193477 9.522 8.709 14.785 3.2967 -0.0609 0.0870 +12695TIP3 H293478 9.476 8.650 14.653 1.1041 -1.4682 1.4258 +12696TIP3 OH293479 3.131 6.879 14.757 -0.0855 0.4323 -0.3578 +12696TIP3 H193480 3.080 6.912 14.832 0.3856 0.8585 -0.2222 +12696TIP3 H293481 3.220 6.909 14.774 0.3037 -0.6786 -0.3768 +12697TIP3 OH293482 3.636 1.195 8.909 0.1146 0.0093 -0.0493 +12697TIP3 H193483 3.557 1.147 8.932 -1.0363 1.3498 -1.0267 +12697TIP3 H293484 3.666 1.155 8.828 -1.4224 1.5083 -1.4196 +12698TIP3 OH293485 8.287 11.319 12.194 0.6480 -0.5088 -0.2472 +12698TIP3 H193486 8.235 11.240 12.182 1.5381 -1.1603 0.0485 +12698TIP3 H293487 8.349 11.318 12.121 0.3391 0.1907 -0.5265 +12699TIP3 OH293488 9.058 2.002 12.764 -0.1481 -0.1749 -0.0162 +12699TIP3 H193489 9.096 1.946 12.697 -0.1427 -0.0036 -0.1552 +12699TIP3 H293490 9.002 1.944 12.815 1.3822 -0.7780 1.0893 +12700TIP3 OH293491 6.302 4.273 15.081 -0.0636 0.4862 0.2557 +12700TIP3 H193492 6.331 4.278 15.172 -0.9830 1.4750 0.5112 +12700TIP3 H293493 6.338 4.352 15.041 -0.7785 0.7289 0.0944 +12701TIP3 OH293494 2.496 10.954 14.031 0.9609 0.4807 -0.1231 +12701TIP3 H193495 2.420 10.957 14.088 1.4989 -3.1727 1.0350 +12701TIP3 H293496 2.558 11.016 14.070 -0.4539 1.6314 0.3666 +12702TIP3 OH293497 2.397 6.170 14.493 0.9178 0.5253 0.3028 +12702TIP3 H193498 2.355 6.120 14.422 0.0949 1.3329 0.2043 +12702TIP3 H293499 2.439 6.104 14.547 -1.4555 -0.4519 1.0501 +12703TIP3 OH293500 4.989 6.326 9.239 -0.3724 -0.1443 -0.2701 +12703TIP3 H193501 4.985 6.304 9.146 0.9475 -0.7879 -0.2061 +12703TIP3 H293502 5.075 6.367 9.250 -0.9573 0.8996 0.4766 +12704TIP3 OH293503 4.712 7.236 8.954 0.1569 -0.3260 -0.2748 +12704TIP3 H193504 4.803 7.218 8.929 -0.0555 -0.0194 -1.3311 +12704TIP3 H293505 4.662 7.164 8.916 -0.3655 0.9607 -2.2277 +12705TIP3 OH293506 11.433 6.397 13.021 -0.1372 0.2365 -0.2499 +12705TIP3 H193507 11.524 6.395 12.990 0.0162 -0.4630 0.2238 +12705TIP3 H293508 11.382 6.421 12.944 0.3154 -0.7152 -0.8594 +12706TIP3 OH293509 10.037 11.657 13.745 -0.3077 -0.1912 0.1567 +12706TIP3 H193510 9.953 11.703 13.745 -0.2497 -0.0833 0.0643 +12706TIP3 H293511 10.031 11.597 13.819 -0.5613 -0.3574 0.0045 +12707TIP3 OH293512 7.350 10.360 14.150 -0.3675 0.1560 0.1954 +12707TIP3 H193513 7.328 10.437 14.098 -1.6113 -0.5758 -0.4188 +12707TIP3 H293514 7.336 10.286 14.090 0.6281 -0.5673 0.8182 +12708TIP3 OH293515 6.180 7.836 9.549 0.1110 0.4233 -0.0471 +12708TIP3 H193516 6.183 7.817 9.643 1.0261 0.9590 0.0387 +12708TIP3 H293517 6.143 7.924 9.544 -0.4679 0.1737 -0.2269 +12709TIP3 OH293518 4.951 6.582 12.742 -0.0262 -0.1843 -0.3208 +12709TIP3 H193519 4.863 6.619 12.744 -0.0768 -0.2703 -0.8672 +12709TIP3 H293520 4.946 6.505 12.800 -0.2119 0.0140 -0.0704 +12710TIP3 OH293521 8.035 5.723 8.437 -0.1356 -0.2034 0.0684 +12710TIP3 H193522 8.058 5.646 8.386 -3.2734 -0.9248 -0.4942 +12710TIP3 H293523 8.000 5.785 8.373 0.7134 1.0158 0.7460 +12711TIP3 OH293524 4.696 8.976 10.293 -0.0769 -0.0135 0.2458 +12711TIP3 H193525 4.604 8.964 10.314 -0.0811 -0.0703 0.1921 +12711TIP3 H293526 4.696 9.032 10.215 -0.0498 0.8334 0.8344 +12712TIP3 OH293527 4.102 0.420 10.934 -0.1424 0.9996 0.4333 +12712TIP3 H193528 4.133 0.494 10.881 0.5995 0.6053 0.3154 +12712TIP3 H293529 4.180 0.368 10.952 -0.7505 -0.1238 -0.0529 +12713TIP3 OH293530 6.390 5.673 9.196 -0.7085 -0.0565 -0.3738 +12713TIP3 H193531 6.296 5.662 9.201 -0.5004 -1.6098 0.9074 +12713TIP3 H293532 6.409 5.746 9.255 -1.1065 0.3772 -0.7754 +12714TIP3 OH293533 5.058 0.358 8.693 -0.0980 -0.3293 0.0309 +12714TIP3 H193534 5.011 0.305 8.628 -0.3296 0.0594 -0.1181 +12714TIP3 H293535 5.119 0.296 8.734 0.4614 -0.4421 -0.9460 +12715TIP3 OH293536 0.775 4.896 7.906 -0.4771 0.2554 0.1235 +12715TIP3 H193537 0.718 4.871 7.979 0.9551 0.2080 1.2944 +12715TIP3 H293538 0.823 4.815 7.885 -2.0247 -0.1746 -2.0253 +12716TIP3 OH293539 11.282 5.307 11.097 -0.3252 -0.1836 -0.1008 +12716TIP3 H193540 11.231 5.322 11.176 -1.8264 -2.8714 -0.4147 +12716TIP3 H293541 11.312 5.216 11.105 1.7404 0.3116 -1.4452 +12717TIP3 OH293542 10.957 5.300 9.696 -0.5764 0.0191 0.0980 +12717TIP3 H193543 11.018 5.238 9.655 0.6346 0.7728 0.7100 +12717TIP3 H293544 10.965 5.379 9.643 -0.4768 0.3588 0.6187 +12718TIP3 OH293545 2.641 9.186 13.297 -0.4110 -0.4610 0.0017 +12718TIP3 H193546 2.679 9.272 13.275 -1.4765 -0.1969 -0.9429 +12718TIP3 H293547 2.611 9.195 13.388 1.3703 -0.5495 0.6260 +12719TIP3 OH293548 7.098 0.617 7.771 -0.1192 0.0810 -0.3772 +12719TIP3 H193549 7.136 0.533 7.798 0.6272 0.5511 0.0636 +12719TIP3 H293550 7.017 0.623 7.821 -1.3496 -1.3769 -2.0352 +12720TIP3 OH293551 11.562 1.946 12.830 0.3609 -1.0539 -0.6774 +12720TIP3 H193552 11.495 1.969 12.766 1.0755 1.3850 -0.6344 +12720TIP3 H293553 11.644 1.945 12.781 0.8277 0.1657 0.0429 +12721TIP3 OH293554 8.282 10.885 12.709 -0.0998 -0.2955 -0.4933 +12721TIP3 H193555 8.217 10.817 12.729 -0.7389 0.5695 0.4724 +12721TIP3 H293556 8.234 10.948 12.654 -0.1097 0.3714 0.2617 +12722TIP3 OH293557 3.424 2.603 10.563 -0.1062 -0.1857 0.5471 +12722TIP3 H193558 3.492 2.536 10.576 0.4435 0.5710 1.8641 +12722TIP3 H293559 3.468 2.673 10.515 -0.7495 -0.8478 -1.0492 +12723TIP3 OH293560 6.966 11.165 13.028 0.0130 0.7765 -0.1596 +12723TIP3 H193561 6.984 11.073 13.046 1.3528 1.0369 -0.0633 +12723TIP3 H293562 7.001 11.180 12.940 -1.6980 0.8041 -0.8677 +12724TIP3 OH293563 10.734 6.025 10.206 0.0613 -0.2073 0.2775 +12724TIP3 H193564 10.752 5.940 10.246 -0.5062 -0.4778 -0.0198 +12724TIP3 H293565 10.819 6.069 10.204 0.2200 -0.4392 1.1781 +12725TIP3 OH293566 10.383 3.424 12.029 0.0919 -0.1723 -0.2278 +12725TIP3 H193567 10.384 3.398 12.121 0.3899 1.3031 0.2117 +12725TIP3 H293568 10.406 3.517 12.030 -2.0644 0.4376 -1.6047 +12726TIP3 OH293569 7.043 8.697 11.695 -0.4587 -0.4225 -0.1745 +12726TIP3 H193570 6.996 8.778 11.680 1.8185 0.9462 -0.3791 +12726TIP3 H293571 7.058 8.660 11.608 1.0970 0.5539 -0.3640 +12727TIP3 OH293572 8.796 4.546 16.035 -0.0945 0.2161 -1.0866 +12727TIP3 H193573 8.715 4.501 16.059 -0.4249 0.9601 -0.7601 +12727TIP3 H293574 8.855 4.528 16.108 -0.0825 -0.0276 -1.1538 +12728TIP3 OH293575 11.333 9.143 8.806 -0.4072 0.1566 -0.2653 +12728TIP3 H193576 11.317 9.113 8.716 -1.1566 -0.9921 0.2350 +12728TIP3 H293577 11.257 9.113 8.855 -0.7767 2.1428 0.4757 +12729TIP3 OH293578 4.218 4.713 10.709 0.5824 0.0640 0.1233 +12729TIP3 H193579 4.262 4.629 10.701 0.6931 0.2178 -1.2149 +12729TIP3 H293580 4.214 4.746 10.619 -1.9306 0.2252 0.2134 +12730TIP3 OH293581 7.491 8.660 13.032 0.5569 0.6180 0.3715 +12730TIP3 H193582 7.408 8.702 13.010 0.1359 -0.3927 -0.0383 +12730TIP3 H293583 7.521 8.707 13.110 -0.7913 0.4982 0.9981 +12731TIP3 OH293584 4.160 8.512 9.082 0.2945 -0.1176 -0.1774 +12731TIP3 H193585 4.097 8.583 9.085 0.6783 0.2279 -0.2301 +12731TIP3 H293586 4.116 8.442 9.033 0.1540 0.3226 -0.6941 +12732TIP3 OH293587 7.561 2.963 8.486 0.0008 0.4894 0.1180 +12732TIP3 H193588 7.639 2.957 8.430 0.0455 1.0251 0.1134 +12732TIP3 H293589 7.589 2.932 8.572 0.3131 1.0083 0.2044 +12733TIP3 OH293590 4.148 11.649 16.523 0.1780 0.6156 0.4514 +12733TIP3 H193591 4.119 11.737 16.498 -1.3963 0.0784 0.2424 +12733TIP3 H293592 4.076 11.615 16.577 1.2282 -0.1722 1.4117 +12734TIP3 OH293593 4.702 5.913 11.490 0.2136 0.0025 0.1997 +12734TIP3 H193594 4.642 5.902 11.416 -0.3212 -0.6132 0.7083 +12734TIP3 H293595 4.712 5.825 11.525 0.0099 0.3662 1.2008 +12735TIP3 OH293596 2.614 3.313 13.118 0.0409 0.4769 -0.0821 +12735TIP3 H193597 2.655 3.296 13.203 0.4107 1.1418 -0.1239 +12735TIP3 H293598 2.627 3.407 13.103 -0.2503 0.4157 -0.7567 +12736TIP3 OH293599 11.279 9.511 10.624 -0.2761 0.4147 0.4082 +12736TIP3 H193600 11.353 9.452 10.643 -0.9507 -0.6909 -0.2569 +12736TIP3 H293601 11.213 9.454 10.586 -0.7269 1.7311 -0.8705 +12737TIP3 OH293602 1.466 6.052 11.504 0.0284 0.4319 0.0589 +12737TIP3 H193603 1.376 6.023 11.517 -0.4707 1.6182 -0.5834 +12737TIP3 H293604 1.473 6.065 11.409 1.0202 -0.0794 0.0514 +12738TIP3 OH293605 10.907 2.474 11.255 -0.8985 -0.0136 -0.1501 +12738TIP3 H193606 10.844 2.474 11.183 0.0567 0.3582 -0.9979 +12738TIP3 H293607 10.987 2.508 11.217 -0.3346 0.0512 1.0630 +12739TIP3 OH293608 3.933 10.751 12.638 -0.1317 0.1256 -0.4413 +12739TIP3 H193609 4.011 10.759 12.584 0.0753 -0.3549 -0.2225 +12739TIP3 H293610 3.966 10.750 12.728 -0.2959 -0.9689 -0.3721 +12740TIP3 OH293611 8.633 8.345 10.712 -0.0824 0.3690 0.4177 +12740TIP3 H193612 8.597 8.359 10.625 -0.2682 -0.6507 0.3149 +12740TIP3 H293613 8.722 8.378 10.707 -0.4935 1.4838 0.2227 +12741TIP3 OH293614 10.174 9.110 15.837 0.3375 0.5725 -0.0637 +12741TIP3 H193615 10.159 9.136 15.928 -0.8480 -1.0369 0.2591 +12741TIP3 H293616 10.106 9.044 15.820 2.3270 -1.2964 -1.1978 +12742TIP3 OH293617 1.838 8.547 12.033 0.2968 -0.5510 -0.4512 +12742TIP3 H193618 1.845 8.598 12.114 2.9627 -0.3474 -0.7176 +12742TIP3 H293619 1.755 8.501 12.040 -1.2697 2.2409 0.7374 +12743TIP3 OH293620 8.131 6.823 8.784 -0.3528 0.1832 0.3770 +12743TIP3 H193621 8.104 6.811 8.693 -0.2614 -0.6101 0.4486 +12743TIP3 H293622 8.088 6.752 8.832 -0.6923 0.8094 1.0207 +12744TIP3 OH293623 7.556 6.746 15.075 0.0324 0.1948 -0.4310 +12744TIP3 H193624 7.461 6.740 15.065 0.1615 -1.6485 -1.0073 +12744TIP3 H293625 7.570 6.754 15.169 -0.7127 1.1327 -0.3932 +12745TIP3 OH293626 5.528 0.156 11.006 -0.3779 -0.1373 0.4479 +12745TIP3 H193627 5.519 0.218 11.079 -1.1884 0.0335 0.2096 +12745TIP3 H293628 5.523 0.210 10.928 -1.3337 -0.5317 0.2334 +12746TIP3 OH293629 1.239 1.036 14.864 -0.1416 -0.3717 0.0188 +12746TIP3 H193630 1.193 1.118 14.882 -4.1527 -2.3177 -0.2382 +12746TIP3 H293631 1.327 1.063 14.838 -1.2997 3.8279 -0.2582 +12747TIP3 OH293632 8.073 9.772 14.472 -0.2605 0.3016 -0.2349 +12747TIP3 H193633 8.153 9.794 14.424 -0.5464 -1.2341 -1.4995 +12747TIP3 H293634 8.042 9.692 14.431 -1.6904 0.0863 1.1818 +12748TIP3 OH293635 4.360 9.972 13.633 0.3644 0.5972 0.2358 +12748TIP3 H193636 4.362 9.895 13.690 -2.3460 0.5306 0.3488 +12748TIP3 H293637 4.413 9.947 13.557 0.0204 -1.1627 0.5283 +12749TIP3 OH293638 11.357 8.517 11.197 -0.2631 0.1566 -0.3752 +12749TIP3 H193639 11.268 8.494 11.225 -0.0809 0.6461 0.6684 +12749TIP3 H293640 11.363 8.612 11.211 0.0982 0.2998 -1.4051 +12750TIP3 OH293641 6.480 1.911 9.556 -0.1109 0.2934 0.4120 +12750TIP3 H193642 6.456 2.000 9.582 -0.6456 -0.2961 2.0948 +12750TIP3 H293643 6.401 1.876 9.515 -0.5915 -0.0528 1.5900 +12751TIP3 OH293644 1.207 4.953 10.913 -0.0478 0.1225 -0.4299 +12751TIP3 H193645 1.152 5.003 10.973 -3.0046 -1.0409 -1.9393 +12751TIP3 H293646 1.228 4.872 10.960 0.0219 0.4142 0.0350 +12752TIP3 OH293647 1.322 11.145 10.201 0.5205 -0.5367 -0.0567 +12752TIP3 H193648 1.330 11.187 10.287 -0.2145 -1.8592 0.6924 +12752TIP3 H293649 1.387 11.075 10.202 -0.2195 -1.2468 -0.1325 +12753TIP3 OH293650 5.684 6.753 11.372 -0.4001 -0.1198 0.1558 +12753TIP3 H193651 5.681 6.839 11.414 0.4069 0.6872 -1.3488 +12753TIP3 H293652 5.777 6.730 11.373 -0.3162 0.0739 -1.4163 +12754TIP3 OH293653 9.300 11.083 16.449 -0.3272 0.0949 -0.4967 +12754TIP3 H193654 9.311 10.988 16.459 -1.3606 0.0331 0.2075 +12754TIP3 H293655 9.346 11.104 16.368 1.3657 -0.7355 0.1925 +12755TIP3 OH293656 10.012 11.238 14.249 0.8200 -0.4731 -0.3128 +12755TIP3 H193657 10.058 11.321 14.260 -2.5462 1.2289 3.5212 +12755TIP3 H293658 9.948 11.255 14.180 0.5478 -0.0878 0.0343 +12756TIP3 OH293659 0.565 10.997 8.295 0.5837 -0.6493 -0.3167 +12756TIP3 H193660 0.533 10.907 8.279 0.3662 -0.4386 -1.1464 +12756TIP3 H293661 0.659 10.992 8.279 0.5035 -0.6389 -0.8153 +12757TIP3 OH293662 0.182 6.258 15.042 -0.4672 0.1290 -0.1212 +12757TIP3 H193663 0.243 6.267 15.115 -0.9663 -0.4781 0.3743 +12757TIP3 H293664 0.188 6.342 14.996 -0.3303 0.6087 0.7498 +12758TIP3 OH293665 7.822 3.205 8.299 -0.2311 -0.3624 0.9253 +12758TIP3 H193666 7.868 3.142 8.354 1.4765 -0.2308 -0.2761 +12758TIP3 H293667 7.827 3.288 8.347 -1.7366 -0.9077 2.1063 +12759TIP3 OH293668 7.923 11.282 12.366 -0.5218 -0.2970 -0.6848 +12759TIP3 H193669 8.002 11.333 12.382 -0.1596 -0.5039 -1.7422 +12759TIP3 H293670 7.908 11.235 12.448 -0.6189 1.1446 0.1644 +12760TIP3 OH293671 5.739 9.546 14.339 -0.3254 -0.3136 -0.1189 +12760TIP3 H193672 5.658 9.597 14.349 -1.1577 -1.3833 -1.2054 +12760TIP3 H293673 5.730 9.504 14.254 0.7883 -1.5034 0.3305 +12761TIP3 OH293674 0.554 7.489 14.096 -0.7213 0.1217 0.5842 +12761TIP3 H193675 0.552 7.406 14.144 -0.6663 0.0203 0.4128 +12761TIP3 H293676 0.572 7.464 14.006 -0.4528 0.3405 0.5762 +12762TIP3 OH293677 8.273 1.148 13.489 0.1322 0.5667 -0.1787 +12762TIP3 H193678 8.257 1.183 13.401 0.9080 -0.1125 -0.6085 +12762TIP3 H293679 8.367 1.157 13.502 0.0169 0.7027 0.6098 +12763TIP3 OH293680 11.634 5.697 11.525 -0.1101 0.1067 0.3376 +12763TIP3 H193681 11.599 5.608 11.525 0.7969 -0.2640 0.5417 +12763TIP3 H293682 11.557 5.753 11.523 -0.7544 -0.6674 1.7640 +12764TIP3 OH293683 6.194 2.178 11.391 -0.4138 0.4459 0.0418 +12764TIP3 H193684 6.251 2.114 11.433 -0.3573 1.0180 0.8635 +12764TIP3 H293685 6.109 2.133 11.383 -0.3033 0.1741 0.3685 +12765TIP3 OH293686 8.941 4.312 14.966 -0.3350 -0.3066 0.9288 +12765TIP3 H193687 8.944 4.302 15.061 -1.7055 -0.8761 0.9330 +12765TIP3 H293688 8.967 4.226 14.932 2.1403 0.4598 0.7254 +12766TIP3 OH293689 3.977 1.956 12.815 0.6308 0.0212 -0.2756 +12766TIP3 H193690 4.025 2.027 12.857 0.1875 -0.8197 1.7924 +12766TIP3 H293691 4.005 1.958 12.724 -0.6404 3.9543 -0.7902 +12767TIP3 OH293692 5.977 6.680 11.052 -0.1364 0.0144 -0.7124 +12767TIP3 H193693 6.060 6.702 11.093 -0.7975 0.7962 0.2707 +12767TIP3 H293694 5.957 6.591 11.084 -1.2588 1.0757 1.8372 +12768TIP3 OH293695 4.997 8.479 9.486 0.4975 0.3605 0.0333 +12768TIP3 H193696 4.917 8.466 9.434 0.1416 -1.0800 0.8957 +12768TIP3 H293697 5.068 8.453 9.427 0.2817 0.9580 -0.4998 +12769TIP3 OH293698 2.731 9.786 10.004 -0.1050 0.4401 -0.2053 +12769TIP3 H193699 2.669 9.715 9.988 -0.1083 0.6178 -1.0298 +12769TIP3 H293700 2.678 9.866 9.996 0.3798 0.6371 -1.8015 +12770TIP3 OH293701 11.259 11.292 9.914 -0.0543 0.1450 -0.0654 +12770TIP3 H193702 11.229 11.363 9.857 1.9187 1.0295 -0.0777 +12770TIP3 H293703 11.207 11.302 9.994 1.4057 2.7964 0.6522 +12771TIP3 OH293704 0.049 7.373 12.672 0.3241 0.0337 -0.3172 +12771TIP3 H193705 -0.002 7.332 12.742 0.5515 2.1589 1.2092 +12771TIP3 H293706 0.054 7.307 12.604 -2.4015 -1.1119 0.4628 +12772TIP3 OH293707 1.970 2.999 13.459 -0.2810 0.1025 0.3437 +12772TIP3 H193708 1.986 2.925 13.401 -1.8987 -3.3775 3.8495 +12772TIP3 H293709 2.056 3.026 13.489 0.4303 0.7309 -2.0482 +12773TIP3 OH293710 2.816 3.850 9.826 0.1957 0.4214 0.2477 +12773TIP3 H193711 2.740 3.856 9.885 -0.0460 -0.5743 0.0519 +12773TIP3 H293712 2.889 3.882 9.879 -0.1997 0.5132 0.7532 +12774TIP3 OH293713 9.155 8.492 16.383 -0.0925 -0.2851 -0.0741 +12774TIP3 H193714 9.135 8.577 16.345 -2.2754 0.1740 1.8940 +12774TIP3 H293715 9.216 8.512 16.455 -0.0078 -0.4886 -0.0874 +12775TIP3 OH293716 3.442 2.415 10.792 0.3679 0.4277 -0.2367 +12775TIP3 H193717 3.402 2.341 10.745 -2.0167 0.3511 1.7079 +12775TIP3 H293718 3.424 2.490 10.736 0.5433 -0.0918 -1.0147 +12776TIP3 OH293719 0.514 8.384 9.895 0.4879 0.6209 0.2460 +12776TIP3 H193720 0.553 8.322 9.957 0.6096 0.2449 -0.2012 +12776TIP3 H293721 0.503 8.333 9.814 -3.1264 -0.0366 0.9739 +12777TIP3 OH293722 3.305 4.576 9.578 0.3301 -0.2131 -0.2732 +12777TIP3 H193723 3.216 4.544 9.591 -0.4016 0.6409 -2.6401 +12777TIP3 H293724 3.305 4.663 9.619 -0.4201 0.4018 -1.5138 +12778TIP3 OH293725 2.477 1.308 10.445 -0.6232 -0.0952 -0.7243 +12778TIP3 H193726 2.418 1.353 10.506 -1.0048 -1.1075 -0.3261 +12778TIP3 H293727 2.419 1.255 10.390 -0.1179 -0.8522 -0.5413 +12779TIP3 OH293728 0.694 5.987 13.066 -0.6993 0.5888 0.2579 +12779TIP3 H193729 0.603 6.008 13.046 -0.4858 1.2399 -0.0789 +12779TIP3 H293730 0.694 5.968 13.159 -1.2767 0.0236 0.1466 +12780TIP3 OH293731 1.644 5.059 13.674 -0.3624 0.1161 -0.6489 +12780TIP3 H193732 1.611 5.091 13.758 1.4223 1.2385 -0.3189 +12780TIP3 H293733 1.640 4.963 13.681 -0.0152 0.1820 0.8316 +12781TIP3 OH293734 4.504 8.037 8.667 0.6250 -0.5735 0.5340 +12781TIP3 H193735 4.546 7.969 8.721 0.3752 -0.2118 1.1925 +12781TIP3 H293736 4.548 8.030 8.582 1.0280 -1.1510 0.7792 +12782TIP3 OH293737 0.303 7.004 13.644 -0.6354 -0.5046 0.0111 +12782TIP3 H193738 0.324 7.090 13.681 -2.8303 0.2521 -0.3618 +12782TIP3 H293739 0.207 7.001 13.643 -0.6527 -3.2811 0.7173 +12783TIP3 OH293740 3.783 4.600 9.694 0.1566 -0.4097 0.0935 +12783TIP3 H193741 3.839 4.618 9.619 -2.2350 3.8520 -1.0138 +12783TIP3 H293742 3.708 4.554 9.657 -1.0150 1.6769 -0.3115 +12784TIP3 OH293743 0.124 6.413 13.541 0.2127 -0.0843 0.0002 +12784TIP3 H193744 0.154 6.324 13.523 -0.8090 -0.2381 -1.0155 +12784TIP3 H293745 0.190 6.469 13.500 0.1688 -0.3930 -0.4950 +12785TIP3 OH293746 7.765 9.309 9.693 0.0968 0.6959 0.3388 +12785TIP3 H193747 7.793 9.392 9.653 -3.4920 2.1681 0.4988 +12785TIP3 H293748 7.670 9.312 9.690 -0.2146 -2.6504 2.0825 +12786TIP3 OH293749 9.334 6.970 10.256 0.0069 0.0409 0.4889 +12786TIP3 H193750 9.387 6.931 10.325 1.2557 0.1485 -0.3801 +12786TIP3 H293751 9.294 7.047 10.297 -1.4804 -1.3792 1.8534 +12787TIP3 OH293752 11.515 6.687 9.045 0.0556 -0.8705 -0.5359 +12787TIP3 H193753 11.486 6.753 8.983 -0.2518 -0.4273 0.0645 +12787TIP3 H293754 11.582 6.637 8.998 1.3388 0.7667 -0.5358 +12788TIP3 OH293755 4.638 2.937 15.286 -0.0215 -0.2381 -1.3052 +12788TIP3 H193756 4.671 3.023 15.260 2.4496 -1.0860 -1.2419 +12788TIP3 H293757 4.622 2.946 15.381 -1.0548 0.4764 -1.5215 +12789TIP3 OH293758 6.332 5.530 13.906 -0.3864 0.1181 -0.1027 +12789TIP3 H193759 6.385 5.524 13.826 -0.0324 0.4919 0.1008 +12789TIP3 H293760 6.305 5.440 13.923 0.4529 -0.1348 -0.0377 +12790TIP3 OH293761 6.087 11.326 15.735 -0.1677 -0.4937 -0.2024 +12790TIP3 H193762 6.122 11.301 15.820 1.2480 -0.4537 -0.7508 +12790TIP3 H293763 6.030 11.253 15.711 0.2414 -0.9983 0.3192 +12791TIP3 OH293764 5.587 8.294 11.792 0.8354 -0.5250 0.1839 +12791TIP3 H193765 5.613 8.345 11.869 0.6412 -0.4058 0.1706 +12791TIP3 H293766 5.611 8.348 11.718 1.2615 -0.7509 0.1508 +12792TIP3 OH293767 4.715 3.517 7.190 0.6740 0.0168 -0.3078 +12792TIP3 H193768 4.742 3.436 7.235 2.2267 -0.4326 -1.9444 +12792TIP3 H293769 4.788 3.537 7.132 -1.3056 0.4827 -2.7652 +12793TIP3 OH293770 5.728 2.217 9.425 0.2111 0.2827 0.4851 +12793TIP3 H193771 5.809 2.267 9.420 1.2214 -1.2387 0.9238 +12793TIP3 H293772 5.718 2.179 9.338 1.1433 -1.2247 0.9952 +12794TIP3 OH293773 5.102 7.651 13.101 -0.4923 0.2248 -0.6820 +12794TIP3 H193774 5.098 7.745 13.083 -0.3874 0.1971 -0.8533 +12794TIP3 H293775 5.018 7.617 13.070 -0.0797 0.0817 -1.6913 +12795TIP3 OH293776 10.649 7.770 8.944 0.1072 -0.1412 -0.0015 +12795TIP3 H193777 10.708 7.835 8.980 0.0495 -0.7747 1.2843 +12795TIP3 H293778 10.650 7.786 8.850 1.2856 0.7125 0.1387 +12796TIP3 OH293779 6.326 6.274 13.368 -0.0340 -0.1229 -0.9720 +12796TIP3 H193780 6.384 6.256 13.441 0.2891 -1.1412 -1.4639 +12796TIP3 H293781 6.266 6.199 13.364 -1.3621 0.8702 -0.5177 +12797TIP3 OH293782 5.233 9.823 15.014 -0.3574 -0.3347 0.2172 +12797TIP3 H193783 5.161 9.763 15.032 1.0438 -1.9705 0.6029 +12797TIP3 H293784 5.198 9.910 15.036 -2.6487 -0.8869 -1.0136 +12798TIP3 OH293785 11.040 4.817 14.714 0.2992 -0.1914 -0.1370 +12798TIP3 H193786 11.056 4.725 14.691 1.0020 0.5554 -3.0032 +12798TIP3 H293787 10.949 4.832 14.691 -0.0819 -0.3607 1.1859 +12799TIP3 OH293788 10.772 4.061 13.617 -0.5276 0.1392 0.0484 +12799TIP3 H193789 10.805 4.057 13.527 -0.3958 -1.2417 0.1283 +12799TIP3 H293790 10.839 4.111 13.664 0.2343 -0.5199 -0.3014 +12800TIP3 OH293791 6.003 9.786 14.774 0.2625 -0.0727 -0.1178 +12800TIP3 H193792 6.090 9.765 14.739 1.0085 0.3046 1.4028 +12800TIP3 H293793 6.021 9.824 14.860 -1.4094 0.2969 0.0986 +12801TIP3 OH293794 1.462 2.635 13.687 0.1817 -0.1092 -0.5139 +12801TIP3 H193795 1.511 2.594 13.615 0.8588 2.0078 -1.3283 +12801TIP3 H293796 1.530 2.665 13.747 -0.1210 1.8787 -1.1100 +12802TIP3 OH293797 9.440 2.420 12.635 -0.0326 0.4624 -0.0701 +12802TIP3 H193798 9.527 2.395 12.602 0.0416 0.3351 0.2155 +12802TIP3 H293799 9.419 2.352 12.700 -0.3848 0.4436 -0.2015 +12803TIP3 OH293800 8.551 9.707 14.988 -0.7791 -0.2925 -0.1195 +12803TIP3 H193801 8.512 9.794 14.976 -0.3125 -0.0751 -0.0611 +12803TIP3 H293802 8.598 9.690 14.907 -1.3136 -0.7246 -0.3457 +12804TIP3 OH293803 7.547 1.133 14.707 -0.2498 0.4786 0.2955 +12804TIP3 H193804 7.603 1.097 14.775 0.7770 0.4795 -0.5298 +12804TIP3 H293805 7.464 1.152 14.752 -0.1938 -1.1442 1.1681 +12805TIP3 OH293806 3.895 9.383 13.871 -0.2739 -0.2657 -0.1003 +12805TIP3 H193807 3.824 9.358 13.930 -1.3231 3.4114 0.4561 +12805TIP3 H293808 3.885 9.325 13.796 -2.7949 -1.0112 0.7007 +12806TIP3 OH293809 1.279 7.710 13.422 0.1049 0.6623 0.6609 +12806TIP3 H193810 1.297 7.803 13.412 0.3824 0.7144 1.5191 +12806TIP3 H293811 1.325 7.668 13.350 -0.1685 1.2018 0.1674 +12807TIP3 OH293812 2.948 5.874 9.702 -0.0066 0.0065 0.3449 +12807TIP3 H193813 3.041 5.869 9.681 0.0291 1.0452 0.1734 +12807TIP3 H293814 2.935 5.965 9.730 -0.7022 -0.4867 1.7037 +12808TIP3 OH293815 7.015 0.458 8.743 0.2906 -0.1756 0.3605 +12808TIP3 H193816 7.021 0.380 8.687 -2.8120 -0.0533 -0.3087 +12808TIP3 H293817 7.017 0.423 8.832 -1.7653 -1.1743 0.0669 +12809TIP3 OH293818 0.794 4.776 11.839 -0.0454 -0.2783 0.1901 +12809TIP3 H193819 0.831 4.750 11.924 -0.2322 -1.4551 -0.0739 +12809TIP3 H293820 0.797 4.871 11.840 1.3085 -0.3010 0.9312 +12810TIP3 OH293821 10.027 8.878 10.467 0.0397 0.1569 0.3768 +12810TIP3 H193822 9.980 8.901 10.547 -1.6644 1.5648 -0.9531 +12810TIP3 H293823 10.079 8.956 10.446 -0.2998 0.1772 -0.4142 +12811TIP3 OH293824 3.588 1.962 8.831 -0.1578 0.1342 0.9394 +12811TIP3 H193825 3.605 2.055 8.847 0.0308 0.0045 1.5119 +12811TIP3 H293826 3.618 1.918 8.910 2.5253 -0.7374 -0.4650 +12812TIP3 OH293827 6.268 6.322 13.067 0.3053 0.2503 -0.3440 +12812TIP3 H193828 6.229 6.263 13.131 1.4998 0.6254 0.7710 +12812TIP3 H293829 6.340 6.272 13.029 1.6937 1.1174 1.0235 +12813TIP3 OH293830 8.419 11.004 11.665 0.8452 0.0891 -0.0431 +12813TIP3 H193831 8.417 10.950 11.586 1.4876 0.8167 -0.5702 +12813TIP3 H293832 8.330 10.997 11.701 -0.1340 1.4031 -1.9960 +12814TIP3 OH293833 6.820 4.162 14.890 -0.1944 0.0858 -0.3257 +12814TIP3 H193834 6.781 4.192 14.972 -0.1897 -0.9832 0.0963 +12814TIP3 H293835 6.914 4.178 14.901 -0.2172 0.1273 -0.1952 +12815TIP3 OH293836 6.035 4.932 5.046 -0.2673 -0.0186 0.2704 +12815TIP3 H193837 6.030 5.002 4.981 -0.5931 0.2529 0.5810 +12815TIP3 H293838 5.953 4.939 5.095 -0.3394 -0.6754 0.2494 +12816TIP3 OH293839 9.395 4.558 13.614 0.2223 -0.4961 0.2211 +12816TIP3 H193840 9.375 4.626 13.678 -1.4720 -1.3217 0.6205 +12816TIP3 H293841 9.485 4.531 13.635 0.8350 1.3942 0.2166 +12817TIP3 OH293842 3.816 11.536 8.252 0.2273 -0.2415 -0.2992 +12817TIP3 H193843 3.756 11.582 8.311 -0.8979 -3.0259 0.8812 +12817TIP3 H293844 3.901 11.541 8.296 0.1540 0.6971 -0.2331 +12818TIP3 OH293845 4.014 2.914 11.324 -0.0158 -0.1937 0.5211 +12818TIP3 H193846 4.006 2.818 11.326 0.2125 -0.2724 -1.2656 +12818TIP3 H293847 3.968 2.941 11.245 0.1008 1.1785 0.8935 +12819TIP3 OH293848 0.986 8.989 12.482 0.3008 0.2898 0.3874 +12819TIP3 H193849 1.077 8.972 12.459 -0.0654 -1.4049 0.0545 +12819TIP3 H293850 0.978 8.957 12.572 -0.1515 -0.2884 0.1427 +12820TIP3 OH293851 2.667 5.938 13.553 0.1651 0.3027 0.4726 +12820TIP3 H193852 2.732 6.007 13.536 -1.4241 1.4156 -1.6145 +12820TIP3 H293853 2.610 5.975 13.621 0.7445 0.0150 1.1174 +12821TIP3 OH293854 4.428 6.996 9.242 0.1698 0.1864 0.0734 +12821TIP3 H193855 4.395 6.910 9.264 -1.1580 0.3157 -1.2664 +12821TIP3 H293856 4.406 7.051 9.318 -1.5033 -0.0423 -0.2204 +12822TIP3 OH293857 0.653 2.244 10.252 -0.5453 0.1827 -0.3531 +12822TIP3 H193858 0.588 2.190 10.297 -1.7175 0.5956 -1.4791 +12822TIP3 H293859 0.649 2.216 10.161 0.1807 0.8863 -0.6157 +12823TIP3 OH293860 1.241 3.111 10.196 0.3935 -0.2076 0.4887 +12823TIP3 H193861 1.322 3.162 10.198 0.0568 0.4512 -1.0625 +12823TIP3 H293862 1.183 3.155 10.259 0.5776 0.4918 0.1724 +12824TIP3 OH293863 7.441 6.684 14.167 -0.9389 0.0292 0.1328 +12824TIP3 H193864 7.432 6.675 14.072 -0.0447 1.5448 -0.1262 +12824TIP3 H293865 7.377 6.622 14.203 -2.5724 0.6762 -1.4676 +12825TIP3 OH293866 9.643 1.214 9.930 0.3733 0.1609 0.1968 +12825TIP3 H193867 9.557 1.254 9.915 0.5313 -0.2653 -2.3947 +12825TIP3 H293868 9.704 1.287 9.920 0.4212 0.0338 -0.5604 +12826TIP3 OH293869 5.026 7.299 9.320 0.0986 0.1415 -0.1938 +12826TIP3 H193870 5.014 7.206 9.299 1.1670 0.0492 -0.4561 +12826TIP3 H293871 5.109 7.322 9.278 0.6235 0.8120 1.1644 +12827TIP3 OH293872 11.208 4.662 11.492 -0.5027 0.2275 -0.4340 +12827TIP3 H193873 11.142 4.688 11.428 0.5908 1.4876 -1.0981 +12827TIP3 H293874 11.158 4.616 11.560 -1.8960 0.1778 -1.4365 +12828TIP3 OH293875 10.286 1.252 9.845 0.5436 0.2381 0.4890 +12828TIP3 H193876 10.339 1.182 9.883 0.5237 -0.8833 -1.3936 +12828TIP3 H293877 10.333 1.278 9.766 0.5789 2.4517 1.1736 +12829TIP3 OH293878 8.247 5.989 12.129 -0.2941 -0.2327 0.2541 +12829TIP3 H193879 8.160 5.957 12.104 -0.4326 0.2794 0.0803 +12829TIP3 H293880 8.289 5.914 12.172 -0.9027 -0.4091 0.5422 +12830TIP3 OH293881 2.268 1.062 15.161 0.3412 -0.4345 0.3046 +12830TIP3 H193882 2.330 1.134 15.158 -0.7286 0.5437 0.8809 +12830TIP3 H293883 2.182 1.104 15.167 -0.2808 -1.7467 1.1518 +12831TIP3 OH293884 2.570 5.301 13.546 0.1228 0.1908 0.0758 +12831TIP3 H193885 2.614 5.224 13.512 1.0307 0.4733 0.5935 +12831TIP3 H293886 2.491 5.267 13.589 -1.5090 -0.1442 -2.8643 +12832TIP3 OH293887 10.293 4.093 9.138 -0.0758 -0.3719 -0.2345 +12832TIP3 H193888 10.265 4.009 9.103 0.3031 -0.3133 -0.7002 +12832TIP3 H293889 10.214 4.131 9.176 0.2673 -2.0951 2.4743 +12833TIP3 OH293890 10.296 6.505 15.583 0.2764 -0.4939 0.2915 +12833TIP3 H193891 10.364 6.572 15.588 0.0293 -0.3293 2.6758 +12833TIP3 H293892 10.327 6.443 15.516 1.6926 0.6866 -0.1807 +12834TIP3 OH293893 1.481 10.473 10.900 -0.3082 0.2814 0.2851 +12834TIP3 H193894 1.463 10.383 10.926 -0.1999 -0.0287 -0.6830 +12834TIP3 H293895 1.525 10.511 10.975 1.8296 -1.1686 -0.1423 +12835TIP3 OH293896 0.245 3.306 13.315 -0.4537 -0.3829 -0.1526 +12835TIP3 H193897 0.310 3.250 13.273 -1.1938 0.4299 -2.5263 +12835TIP3 H293898 0.290 3.342 13.391 1.2391 -1.2810 -0.6778 +12836TIP3 OH293899 2.747 7.445 11.927 0.1936 0.3150 0.1419 +12836TIP3 H193900 2.664 7.453 11.881 0.1376 1.3074 0.3848 +12836TIP3 H293901 2.754 7.352 11.950 -0.0406 -0.0988 -1.3658 +12837TIP3 OH293902 9.550 7.333 15.479 -0.0830 0.3850 -0.0958 +12837TIP3 H193903 9.527 7.326 15.571 -0.2229 0.3678 -0.1307 +12837TIP3 H293904 9.488 7.275 15.434 1.3167 -1.2675 -0.0052 +12838TIP3 OH293905 8.829 1.562 10.074 -0.4256 -0.3063 0.6276 +12838TIP3 H193906 8.771 1.588 10.002 -0.4540 0.2162 0.8316 +12838TIP3 H293907 8.890 1.635 10.083 0.0297 -0.6891 0.6624 +12839TIP3 OH293908 0.073 7.110 12.010 0.5717 0.0344 0.2262 +12839TIP3 H193909 0.101 7.125 11.920 1.8132 -0.4435 0.5129 +12839TIP3 H293910 0.022 7.188 12.032 -1.6055 -0.7798 -1.5621 +12840TIP3 OH293911 6.263 2.657 14.129 -0.1404 -0.6516 0.0073 +12840TIP3 H193912 6.246 2.582 14.072 0.4181 -0.1084 -0.8964 +12840TIP3 H293913 6.346 2.637 14.171 -0.3887 -0.9015 0.3833 +12841TIP3 OH293914 0.610 9.300 12.580 -0.1162 0.1555 -0.1683 +12841TIP3 H193915 0.578 9.389 12.570 -0.8488 -0.1855 -1.0057 +12841TIP3 H293916 0.655 9.300 12.665 -0.9008 1.0846 0.2664 +12842TIP3 OH293917 3.593 6.027 14.961 -0.1159 -0.1820 -0.0831 +12842TIP3 H193918 3.597 5.972 14.882 1.1982 -0.4584 0.1589 +12842TIP3 H293919 3.681 6.021 14.998 -1.1128 -1.3325 2.2772 +12843TIP3 OH293920 8.546 3.391 13.605 0.3843 -0.4289 -0.0445 +12843TIP3 H193921 8.488 3.316 13.617 1.3268 -0.7850 2.9532 +12843TIP3 H293922 8.490 3.468 13.619 -0.2839 -0.5391 -1.7984 +12844TIP3 OH293923 5.592 1.501 8.984 0.0728 -0.0537 0.3482 +12844TIP3 H193924 5.590 1.416 8.940 -0.5528 0.6999 -1.1571 +12844TIP3 H293925 5.500 1.519 9.007 0.1998 0.2112 0.6620 +12845TIP3 OH293926 7.600 1.357 15.717 0.0745 0.1989 -0.2287 +12845TIP3 H193927 7.562 1.407 15.645 1.3240 -0.0838 -1.1338 +12845TIP3 H293928 7.641 1.423 15.773 0.8539 0.3025 -0.8876 +12846TIP3 OH293929 3.662 3.766 11.991 0.3802 -0.1371 0.2868 +12846TIP3 H193930 3.578 3.723 11.974 0.9754 -2.0193 1.6666 +12846TIP3 H293931 3.640 3.858 12.000 -1.2975 -0.3684 -0.8934 +12847TIP3 OH293932 2.055 1.565 10.415 0.4723 0.6263 -0.0252 +12847TIP3 H193933 2.097 1.542 10.332 0.2401 1.3206 -0.3454 +12847TIP3 H293934 2.120 1.617 10.462 1.4843 -1.6555 1.2540 +12848TIP3 OH293935 4.950 7.089 9.162 -0.0904 0.1916 -0.4019 +12848TIP3 H193936 4.981 7.170 9.120 1.4098 0.1092 0.4818 +12848TIP3 H293937 5.027 7.033 9.165 -0.2055 0.0730 2.1485 +12849TIP3 OH293938 1.683 7.744 12.080 0.1115 0.3367 0.3528 +12849TIP3 H193939 1.591 7.755 12.057 0.4766 1.2109 -0.8199 +12849TIP3 H293940 1.707 7.825 12.125 1.1916 1.8501 -2.6368 +12850TIP3 OH293941 11.074 8.303 14.961 0.2784 -0.1685 0.1481 +12850TIP3 H193942 11.086 8.332 14.871 -1.1901 1.5243 0.4484 +12850TIP3 H293943 11.131 8.359 15.013 0.1616 -0.2822 0.4027 +12851TIP3 OH293944 11.031 1.138 11.997 1.0886 -0.4476 0.1319 +12851TIP3 H193945 11.029 1.170 11.907 0.9121 -1.3169 -0.1781 +12851TIP3 H293946 11.028 1.218 12.050 -1.2698 0.0260 -0.6052 +12852TIP3 OH293947 2.183 0.267 9.378 0.1835 -0.5282 0.4154 +12852TIP3 H193948 2.210 0.358 9.377 0.7203 -0.6797 0.5648 +12852TIP3 H293949 2.092 0.269 9.410 -0.0992 0.0140 -0.3972 +12853TIP3 OH293950 0.872 11.448 10.664 0.3998 0.3635 -0.0303 +12853TIP3 H193951 0.812 11.512 10.702 1.8165 0.6320 1.8905 +12853TIP3 H293952 0.860 11.370 10.719 1.2952 0.2047 -0.0570 +12854TIP3 OH293953 4.514 0.181 15.694 -0.1764 0.0350 0.3743 +12854TIP3 H193954 4.476 0.213 15.612 -0.8912 0.2139 0.7692 +12854TIP3 H293955 4.538 0.260 15.743 0.0042 -0.0667 0.4510 +12855TIP3 OH293956 1.304 7.247 14.218 0.7431 -0.4902 0.5975 +12855TIP3 H193957 1.235 7.206 14.270 0.4505 0.2438 0.7993 +12855TIP3 H293958 1.271 7.334 14.199 0.8345 -0.7414 -0.8379 +12856TIP3 OH293959 1.016 1.104 9.347 0.7181 -0.2882 0.3382 +12856TIP3 H193960 1.070 1.029 9.324 0.2429 -0.7342 0.6524 +12856TIP3 H293961 1.076 1.179 9.343 0.9162 -0.4878 -1.2294 +12857TIP3 OH293962 10.132 8.322 15.823 0.1773 0.1064 0.2009 +12857TIP3 H193963 10.146 8.262 15.896 -0.0939 -0.6518 -0.3576 +12857TIP3 H293964 10.060 8.379 15.851 -0.3198 -0.5647 0.2929 +12858TIP3 OH293965 4.678 2.043 11.842 -0.2149 0.2827 -1.1046 +12858TIP3 H193966 4.612 1.975 11.835 -0.8885 1.0833 -3.8497 +12858TIP3 H293967 4.759 2.001 11.813 0.1685 -0.2556 0.6650 +12859TIP3 OH293968 8.755 8.443 8.487 -0.0441 0.8951 -0.5960 +12859TIP3 H193969 8.727 8.524 8.530 0.3614 1.2567 -1.0127 +12859TIP3 H293970 8.845 8.430 8.517 -0.2972 0.2697 -0.0585 +12860TIP3 OH293971 8.762 5.222 11.239 0.3634 -0.1810 0.0571 +12860TIP3 H193972 8.718 5.229 11.154 1.3172 -1.2126 -0.5619 +12860TIP3 H293973 8.720 5.289 11.293 -1.4208 -0.5900 -0.7140 +12861TIP3 OH293974 7.871 11.443 14.760 -0.2773 -0.4788 0.7552 +12861TIP3 H193975 7.964 11.425 14.749 -0.1231 1.5612 -2.4218 +12861TIP3 H293976 7.866 11.538 14.770 -2.0104 -0.5847 1.2181 +12862TIP3 OH293977 4.874 10.562 13.766 0.2059 -0.3840 -0.5414 +12862TIP3 H193978 4.887 10.562 13.861 1.0022 0.2683 -0.6341 +12862TIP3 H293979 4.782 10.587 13.755 -0.0565 -1.0449 0.0645 +12863TIP3 OH293980 10.545 2.873 11.594 -0.0325 -0.3366 -0.2460 +12863TIP3 H193981 10.534 2.892 11.501 -0.2073 2.0375 0.2025 +12863TIP3 H293982 10.483 2.930 11.638 3.2716 2.2586 1.5300 +12864TIP3 OH293983 2.107 1.750 14.902 -0.1413 0.5522 -0.2648 +12864TIP3 H193984 2.079 1.733 14.812 0.7265 -0.2909 -0.4027 +12864TIP3 H293985 2.058 1.687 14.954 -0.4607 0.8730 -0.1764 +12865TIP3 OH293986 6.131 4.118 12.873 0.0620 -0.0046 0.3947 +12865TIP3 H193987 6.081 4.128 12.955 0.6119 -1.7333 0.9838 +12865TIP3 H293988 6.065 4.099 12.807 -0.2797 0.2385 0.6600 +12866TIP3 OH293989 6.616 10.994 12.690 0.0943 -0.0685 -0.8469 +12866TIP3 H193990 6.558 11.067 12.713 0.4818 -0.2862 0.9814 +12866TIP3 H293991 6.699 11.036 12.666 0.4988 0.1026 0.7678 +12867TIP3 OH293992 9.684 3.938 13.742 0.2662 0.0255 0.0892 +12867TIP3 H193993 9.770 3.979 13.731 0.8186 -0.7534 1.2950 +12867TIP3 H293994 9.698 3.846 13.717 0.4063 -0.6714 2.5085 +12868TIP3 OH293995 11.025 2.131 14.499 -0.2148 0.1968 -0.3381 +12868TIP3 H193996 11.007 2.068 14.569 -2.0824 -0.0621 -1.0202 +12868TIP3 H293997 10.939 2.161 14.469 0.5801 1.5894 -1.3887 +12869TIP3 OH293998 5.817 6.353 15.143 0.1001 -0.4573 -0.6545 +12869TIP3 H193999 5.781 6.418 15.204 1.4786 0.3537 -0.6556 +12869TIP3 H294000 5.785 6.381 15.057 1.0717 0.5388 -0.7160 +12870TIP3 OH294001 0.301 3.599 15.677 0.1171 -0.0285 -0.1548 +12870TIP3 H194002 0.383 3.550 15.677 0.2326 0.1437 0.7615 +12870TIP3 H294003 0.323 3.683 15.637 0.6484 0.4010 0.9832 +12871TIP3 OH294004 9.813 4.113 13.393 -0.4750 -0.0406 -0.8751 +12871TIP3 H194005 9.719 4.131 13.404 -0.5061 0.1135 -1.3636 +12871TIP3 H294006 9.846 4.189 13.344 -0.2924 -0.5764 -1.5892 +12872TIP3 OH294007 1.919 2.255 12.635 -0.4077 0.4236 0.5239 +12872TIP3 H194008 1.930 2.189 12.566 3.1652 1.9031 -0.5816 +12872TIP3 H294009 1.918 2.205 12.716 0.7270 -1.1025 -0.3442 +12873TIP3 OH294010 0.139 7.004 14.382 0.4150 0.6357 0.7476 +12873TIP3 H194011 0.050 7.031 14.403 0.6675 1.8239 0.3624 +12873TIP3 H294012 0.129 6.916 14.345 -0.6425 0.9185 0.3182 +12874TIP3 OH294013 2.337 6.795 13.416 -0.5211 -0.0362 0.5179 +12874TIP3 H194014 2.406 6.730 13.426 -0.1692 0.2851 0.1961 +12874TIP3 H294015 2.281 6.760 13.347 0.1966 0.4512 -0.3202 +12875TIP3 OH294016 4.693 7.924 16.302 -0.5454 0.1762 0.0754 +12875TIP3 H194017 4.778 7.951 16.336 0.5687 -0.3868 -2.0185 +12875TIP3 H294018 4.705 7.831 16.281 -2.2960 -0.4088 1.4131 +12876TIP3 OH294019 9.828 5.218 12.772 -0.0465 0.1155 0.5524 +12876TIP3 H194020 9.780 5.178 12.845 0.8964 0.7910 1.5665 +12876TIP3 H294021 9.874 5.292 12.811 -1.1468 1.7835 -1.1340 +12877TIP3 OH294022 0.683 11.272 11.828 0.0680 -0.0301 -0.0251 +12877TIP3 H194023 0.726 11.340 11.776 0.1712 0.2142 0.3768 +12877TIP3 H294024 0.590 11.281 11.808 0.2743 -1.3404 -1.8373 +12878TIP3 OH294025 8.535 4.315 12.119 -0.0604 0.3760 0.1081 +12878TIP3 H194026 8.495 4.243 12.069 1.4245 -0.2920 -0.1648 +12878TIP3 H294027 8.516 4.294 12.210 1.8257 -1.3676 0.1765 +12879TIP3 OH294028 10.943 9.483 10.720 -0.3260 -0.1102 0.3156 +12879TIP3 H194029 10.858 9.496 10.679 -0.2086 1.2235 0.4362 +12879TIP3 H294030 11.002 9.461 10.648 -1.0381 -2.6050 0.4187 +12880TIP3 OH294031 5.556 11.319 10.998 0.7507 0.1213 0.3603 +12880TIP3 H194032 5.502 11.256 11.045 0.7139 -0.7259 -0.7923 +12880TIP3 H294033 5.520 11.405 11.022 -0.4797 -0.3829 0.3657 +12881TIP3 OH294034 9.068 10.942 12.842 -0.2664 0.3004 -0.0924 +12881TIP3 H194035 8.977 10.955 12.866 0.4136 -0.3913 3.5615 +12881TIP3 H294036 9.072 10.850 12.813 -0.7321 0.3596 -0.3506 +12882TIP3 OH294037 6.492 7.876 13.892 0.6107 -0.2919 0.0883 +12882TIP3 H194038 6.545 7.844 13.965 -0.4664 0.1619 1.1147 +12882TIP3 H294039 6.542 7.949 13.856 0.1882 0.8921 1.7888 +12883TIP3 OH294040 8.149 2.004 15.758 0.4188 0.3507 0.3672 +12883TIP3 H194041 8.229 2.056 15.760 0.1917 0.7534 -0.4475 +12883TIP3 H294042 8.175 1.921 15.719 0.6417 0.0956 1.0426 +12884TIP3 OH294043 6.333 8.621 14.081 0.1702 -0.0499 0.5555 +12884TIP3 H194044 6.408 8.571 14.051 -0.0133 -0.2278 0.3975 +12884TIP3 H294045 6.288 8.562 14.142 -1.3524 -0.9846 -1.3751 +12885TIP3 OH294046 7.501 1.065 13.694 -0.1000 1.2780 -0.4157 +12885TIP3 H194047 7.547 0.981 13.698 -1.5087 0.4994 1.1784 +12885TIP3 H294048 7.524 1.101 13.609 -1.0932 -1.7446 -2.1314 +12886TIP3 OH294049 4.166 4.023 10.273 -0.2372 -0.9015 -0.0996 +12886TIP3 H194050 4.139 4.058 10.358 1.0961 1.4248 -0.5239 +12886TIP3 H294051 4.181 3.930 10.288 -1.7332 -0.8847 1.7527 +12887TIP3 OH294052 1.646 9.684 9.398 -0.1000 -0.2243 0.0915 +12887TIP3 H194053 1.567 9.716 9.442 1.2371 1.2640 1.5375 +12887TIP3 H294054 1.690 9.763 9.367 1.6776 -0.8732 0.8423 +12888TIP3 OH294055 7.363 11.245 11.370 0.4136 -0.5317 -0.8867 +12888TIP3 H194056 7.306 11.198 11.308 -0.0339 -0.9932 -0.1419 +12888TIP3 H294057 7.424 11.178 11.402 1.0049 -0.1696 -1.2352 +12889TIP3 OH294058 7.732 5.887 14.221 0.2230 0.6558 0.0434 +12889TIP3 H194059 7.637 5.873 14.219 0.4151 -1.1643 0.9790 +12889TIP3 H294060 7.752 5.898 14.314 0.9769 0.4644 -0.0949 +12890TIP3 OH294061 3.024 9.607 12.718 -0.1958 -0.3410 1.0085 +12890TIP3 H194062 3.026 9.701 12.738 1.4075 -0.4339 1.4217 +12890TIP3 H294063 3.057 9.565 12.798 -1.2265 -1.2951 0.9511 +12891TIP3 OH294064 5.726 6.524 10.054 0.4588 -0.8019 -0.5361 +12891TIP3 H194065 5.632 6.536 10.061 0.5737 1.0126 -1.4174 +12891TIP3 H294066 5.745 6.530 9.960 1.2798 -2.9035 -0.5535 +12892TIP3 OH294067 3.480 11.550 16.583 0.0799 0.5353 0.3031 +12892TIP3 H194068 3.449 11.585 16.666 1.2689 1.7739 0.2609 +12892TIP3 H294069 3.549 11.488 16.607 -2.4095 -2.3965 0.4152 +12893TIP3 OH294070 6.541 1.820 9.906 -0.0601 -0.0727 0.3598 +12893TIP3 H194071 6.554 1.797 9.998 -1.3841 1.5356 0.9952 +12893TIP3 H294072 6.484 1.751 9.872 -0.9398 0.2143 1.2189 +12894TIP3 OH294073 0.461 3.157 15.097 0.3425 -0.4069 -0.5863 +12894TIP3 H194074 0.518 3.223 15.136 0.7645 -1.0280 -0.1137 +12894TIP3 H294075 0.376 3.199 15.089 0.0051 -0.4620 1.7668 +12895TIP3 OH294076 7.011 2.756 13.485 0.4163 -1.1025 0.0279 +12895TIP3 H194077 7.059 2.713 13.414 1.4516 -0.4095 0.2756 +12895TIP3 H294078 7.080 2.793 13.540 -0.4006 -0.8828 0.9174 +12896TIP3 OH294079 6.711 5.930 9.219 -0.1444 -0.3192 0.0935 +12896TIP3 H194080 6.742 5.913 9.308 -0.2744 0.0100 0.2059 +12896TIP3 H294081 6.696 6.025 9.217 0.5819 -0.2105 -0.5114 +12897TIP3 OH294082 10.358 10.274 12.006 0.2805 -0.0550 -0.6758 +12897TIP3 H194083 10.425 10.343 12.012 1.6803 -1.3505 -0.6218 +12897TIP3 H294084 10.362 10.230 12.091 -1.3421 0.4236 -0.3215 +12898TIP3 OH294085 7.440 8.334 14.550 0.6560 -0.4176 0.1892 +12898TIP3 H194086 7.504 8.393 14.591 -0.3880 2.8172 -2.3605 +12898TIP3 H294087 7.389 8.300 14.624 1.0942 2.2317 1.8802 +12899TIP3 OH294088 1.406 3.897 19.877 0.0174 0.0051 0.1164 +12899TIP3 H194089 1.471 3.953 19.919 1.5913 -1.5854 -0.1061 +12899TIP3 H294090 1.448 3.864 19.798 -0.7656 -1.6024 0.3065 +12900TIP3 OH294091 2.945 10.248 14.614 -0.1582 -0.2091 0.0319 +12900TIP3 H194092 3.029 10.274 14.653 0.4456 -0.0294 -1.3525 +12900TIP3 H294093 2.918 10.171 14.666 1.2697 -0.7855 -0.0266 +12901TIP3 OH294094 6.680 6.531 9.506 -0.1144 0.4188 -0.2925 +12901TIP3 H194095 6.635 6.614 9.523 1.3814 1.1546 0.2260 +12901TIP3 H294096 6.751 6.529 9.570 -0.6874 -1.7340 0.3572 +12902TIP3 OH294097 4.944 1.273 9.886 0.1553 0.0036 -0.3591 +12902TIP3 H194098 4.997 1.195 9.871 -0.7447 -0.6646 -0.1678 +12902TIP3 H294099 4.934 1.312 9.800 -0.5496 -0.8802 -0.6997 +12903TIP3 OH294100 0.047 10.140 14.611 -0.3022 -0.0508 0.0902 +12903TIP3 H194101 -0.005 10.065 14.582 -1.8992 1.1742 -0.3001 +12903TIP3 H294102 0.085 10.111 14.694 1.7754 -2.4566 -1.5345 +12904TIP3 OH294103 6.472 0.914 14.321 0.7089 -0.3686 0.2770 +12904TIP3 H194104 6.440 1.003 14.305 0.7288 -0.4388 -0.1634 +12904TIP3 H294105 6.558 0.927 14.361 0.9497 -0.1914 -0.2939 +12905TIP3 OH294106 6.925 4.275 12.907 -0.5385 0.2786 0.0689 +12905TIP3 H194107 6.873 4.203 12.872 0.4032 -1.5869 2.1973 +12905TIP3 H294108 7.014 4.259 12.874 0.0384 -0.6503 1.8759 +12906TIP3 OH294109 6.597 5.509 15.414 0.3131 -0.2165 0.2629 +12906TIP3 H194110 6.648 5.560 15.478 -1.0603 1.1100 0.3409 +12906TIP3 H294111 6.569 5.432 15.463 0.0751 0.3209 0.9906 +12907TIP3 OH294112 3.652 1.660 12.601 -0.3387 0.4595 0.2685 +12907TIP3 H194113 3.614 1.629 12.519 0.9016 0.3859 -0.3125 +12907TIP3 H294114 3.670 1.753 12.585 -0.1366 0.4570 0.4780 +12908TIP3 OH294115 7.670 9.995 11.606 0.2075 0.4615 -0.4087 +12908TIP3 H194116 7.762 9.973 11.590 0.0079 -1.4728 0.8314 +12908TIP3 H294117 7.664 10.004 11.701 -1.4915 -2.7835 -0.0957 +12909TIP3 OH294118 2.226 10.157 12.638 -0.0344 0.0074 0.1602 +12909TIP3 H194119 2.270 10.083 12.681 -0.8901 -0.9112 -0.5079 +12909TIP3 H294120 2.202 10.124 12.552 -3.1570 0.0029 0.9125 +12910TIP3 OH294121 7.541 0.621 11.634 -0.5858 -0.2946 -0.1699 +12910TIP3 H194122 7.636 0.619 11.625 -0.6014 -0.9891 -0.2080 +12910TIP3 H294123 7.516 0.531 11.655 -1.4313 -0.5708 -2.1062 +12911TIP3 OH294124 0.237 0.959 8.816 0.0535 -0.2717 0.1865 +12911TIP3 H194125 0.160 0.922 8.772 0.8283 -4.0408 1.6024 +12911TIP3 H294126 0.312 0.927 8.766 0.8101 -0.6188 1.4991 +12912TIP3 OH294127 6.777 10.772 10.943 0.0461 0.1053 0.4036 +12912TIP3 H194128 6.706 10.788 10.881 -0.1948 0.8510 0.8699 +12912TIP3 H294129 6.854 10.755 10.887 -0.5662 -1.1040 -0.1069 +12913TIP3 OH294130 9.551 2.227 11.280 0.3588 0.0804 -1.0574 +12913TIP3 H194131 9.563 2.201 11.371 1.3653 0.0476 -1.1824 +12913TIP3 H294132 9.470 2.184 11.253 -0.9952 1.5849 0.3442 +12914TIP3 OH294133 6.133 7.637 13.810 -0.1629 0.0259 -0.0151 +12914TIP3 H194134 6.068 7.707 13.811 -1.4613 -1.1351 -0.2336 +12914TIP3 H294135 6.123 7.593 13.894 0.3154 -0.2002 -0.0717 +12915TIP3 OH294136 3.618 7.220 10.328 -0.1160 0.4072 0.1500 +12915TIP3 H194137 3.627 7.301 10.377 -0.3841 0.0295 0.8407 +12915TIP3 H294138 3.593 7.155 10.393 -0.6238 -0.0791 -0.5098 +12916TIP3 OH294139 4.206 7.944 9.426 -0.1006 -0.0523 -0.5249 +12916TIP3 H194140 4.226 8.019 9.371 -0.0027 1.4113 1.4075 +12916TIP3 H294141 4.122 7.965 9.467 0.7413 -0.1378 1.3714 +12917TIP3 OH294142 4.431 6.422 12.373 -0.7418 -0.6398 -0.0102 +12917TIP3 H194143 4.437 6.475 12.293 -1.2406 -0.4428 0.0809 +12917TIP3 H294144 4.456 6.334 12.344 2.8628 0.1176 0.3982 +12918TIP3 OH294145 8.460 11.490 13.220 0.4730 -0.0425 1.1151 +12918TIP3 H194146 8.370 11.466 13.195 0.9224 -0.1731 -0.4917 +12918TIP3 H294147 8.472 11.577 13.182 1.1704 -0.2168 0.9297 +12919TIP3 OH294148 -0.023 3.311 9.809 -0.2225 -0.1024 -0.5678 +12919TIP3 H194149 0.026 3.341 9.886 0.2576 -2.0785 -0.0579 +12919TIP3 H294150 0.030 3.241 9.772 -0.8728 0.2386 -2.2213 +12920TIP3 OH294151 10.025 2.516 9.079 -0.0835 -0.7307 -0.0842 +12920TIP3 H194152 9.958 2.464 9.034 0.9130 0.2373 -2.9284 +12920TIP3 H294153 9.978 2.593 9.111 -0.9400 -1.7408 1.1591 +12921TIP3 OH294154 9.025 9.749 13.017 0.1924 -0.0229 0.9037 +12921TIP3 H194155 8.946 9.709 13.054 -0.7755 -0.7774 -1.7628 +12921TIP3 H294156 8.995 9.834 12.984 0.5806 -0.1628 0.1769 +12922TIP3 OH294157 8.193 3.345 15.298 -0.7954 -0.0723 -0.1704 +12922TIP3 H194158 8.238 3.268 15.263 -0.5705 -0.0692 0.1016 +12922TIP3 H294159 8.263 3.411 15.306 -1.2423 0.6360 -1.7453 +12923TIP3 OH294160 7.796 2.294 10.945 -0.7474 -0.1885 0.3980 +12923TIP3 H194161 7.711 2.311 10.903 0.0848 2.5826 -0.4385 +12923TIP3 H294162 7.799 2.357 11.017 0.8515 0.2942 -0.0463 +12924TIP3 OH294163 8.081 9.159 11.676 0.1129 0.0486 0.1711 +12924TIP3 H194164 8.171 9.169 11.709 -0.5480 0.4014 1.9687 +12924TIP3 H294165 8.040 9.244 11.694 -0.1584 0.4441 -2.1202 +12925TIP3 OH294166 4.502 1.761 11.327 0.0475 -0.8437 0.3708 +12925TIP3 H194167 4.537 1.811 11.401 -1.1366 -0.9006 0.9918 +12925TIP3 H294168 4.523 1.670 11.348 -1.2928 -0.9722 1.2234 +12926TIP3 OH294169 9.871 8.030 13.145 0.3685 -0.2180 0.0615 +12926TIP3 H194170 9.915 8.113 13.130 -0.9060 0.3259 -0.7989 +12926TIP3 H294171 9.792 8.034 13.092 -0.3384 -1.4820 0.9544 +12927TIP3 OH294172 10.417 6.791 13.489 0.0600 -0.1968 -0.3364 +12927TIP3 H194173 10.478 6.846 13.440 -0.3019 1.1210 0.6526 +12927TIP3 H294174 10.330 6.823 13.463 -0.1789 -0.8251 -0.3296 +12928TIP3 OH294175 10.843 4.374 14.212 0.2533 0.3056 0.0836 +12928TIP3 H194176 10.796 4.293 14.229 0.0452 0.6120 1.0548 +12928TIP3 H294177 10.935 4.353 14.227 0.4724 -0.3203 -1.9115 +12929TIP3 OH294178 1.945 2.878 12.623 0.0530 0.0428 -0.0744 +12929TIP3 H194179 1.988 2.802 12.662 1.8609 -0.0277 -1.9922 +12929TIP3 H294180 1.870 2.841 12.575 -0.5976 -0.1776 1.0756 +12930TIP3 OH294181 7.871 4.239 12.232 0.5581 -0.0374 0.0110 +12930TIP3 H194182 7.908 4.212 12.149 -0.7404 0.0188 -0.6066 +12930TIP3 H294183 7.789 4.284 12.209 -0.1015 -0.4962 1.3267 +12931TIP3 OH294184 10.630 6.447 15.353 -0.2720 0.0886 0.2381 +12931TIP3 H194185 10.691 6.391 15.304 -0.2048 -0.0703 0.4976 +12931TIP3 H294186 10.629 6.529 15.306 0.3291 0.1743 0.3629 +12932TIP3 OH294187 2.095 2.210 14.695 0.3816 -0.0194 -0.2693 +12932TIP3 H194188 2.107 2.271 14.768 0.1576 -1.1582 0.7683 +12932TIP3 H294189 2.008 2.172 14.709 0.6251 -0.7672 -0.7143 +12933TIP3 OH294190 10.962 7.626 12.822 -0.0016 0.4830 0.0437 +12933TIP3 H194191 11.012 7.583 12.752 -0.3028 1.6467 -0.9144 +12933TIP3 H294192 10.877 7.645 12.782 0.1291 1.9733 0.4325 +12934TIP3 OH294193 8.278 1.712 14.784 0.2442 0.3540 -0.3214 +12934TIP3 H194194 8.299 1.731 14.875 -3.0437 0.3749 0.5180 +12934TIP3 H294195 8.233 1.628 14.785 -1.3970 1.1636 -1.6698 +12935TIP3 OH294196 6.053 4.065 15.483 -0.1462 -0.0923 -0.2879 +12935TIP3 H194197 5.968 4.108 15.475 0.8758 1.7431 -2.8821 +12935TIP3 H294198 6.034 3.981 15.525 -2.9764 0.8613 0.5578 +12936TIP3 OH294199 10.040 9.193 15.182 -0.6594 -0.4310 -0.1665 +12936TIP3 H194200 10.050 9.195 15.087 1.4609 -0.8195 -0.0066 +12936TIP3 H294201 10.032 9.100 15.203 -0.0805 -0.4238 0.1061 +12937TIP3 OH294202 5.416 1.447 12.162 -0.5397 0.3381 -0.2036 +12937TIP3 H194203 5.469 1.406 12.094 -0.7338 -0.3880 0.0687 +12937TIP3 H294204 5.354 1.502 12.115 -1.1903 -0.7547 -0.6824 +12938TIP3 OH294205 9.377 0.976 14.177 0.0643 0.0124 0.3839 +12938TIP3 H194206 9.327 0.910 14.129 -0.4904 -0.2538 1.3199 +12938TIP3 H294207 9.347 1.060 14.140 0.8553 -0.2272 -0.8857 +12939TIP3 OH294208 9.893 8.733 12.684 0.6811 -0.4412 0.7383 +12939TIP3 H194209 9.804 8.752 12.655 0.6968 -0.3125 0.7783 +12939TIP3 H294210 9.884 8.656 12.741 0.8382 -1.7501 -0.9107 +12940TIP3 OH294211 3.377 8.888 15.059 0.1268 0.0863 -0.3697 +12940TIP3 H194212 3.428 8.871 15.139 -0.7834 1.2703 0.4944 +12940TIP3 H294213 3.318 8.812 15.052 1.3973 -0.8926 -0.9256 +12941TIP3 OH294214 10.383 5.933 9.892 -0.0156 0.2943 -0.0635 +12941TIP3 H194215 10.352 6.021 9.872 -1.1141 0.4717 2.1346 +12941TIP3 H294216 10.478 5.939 9.887 -0.0775 1.6269 0.0678 +12942TIP3 OH294217 0.590 2.801 9.699 -0.4359 -0.0427 -0.0549 +12942TIP3 H194218 0.673 2.753 9.688 -1.1168 -1.6370 1.3437 +12942TIP3 H294219 0.533 2.740 9.746 -2.0215 1.4647 0.0691 +12943TIP3 OH294220 4.003 4.032 8.072 0.0787 0.5311 -0.7157 +12943TIP3 H194221 3.993 4.046 7.978 -2.1787 -1.1596 -0.8192 +12943TIP3 H294222 3.977 4.114 8.112 -0.8202 0.6651 -1.5440 +12944TIP3 OH294223 3.938 8.540 10.257 0.2221 0.2720 -0.0848 +12944TIP3 H194224 3.900 8.461 10.294 0.4730 -0.4131 -1.2419 +12944TIP3 H294225 3.946 8.600 10.331 -0.5723 -0.5425 0.6838 +12945TIP3 OH294226 1.569 3.609 7.947 -0.7476 0.3837 -0.4674 +12945TIP3 H194227 1.543 3.667 7.875 -2.6347 -0.3968 -0.4707 +12945TIP3 H294228 1.624 3.664 8.003 -0.3629 1.4094 -1.7838 +12946TIP3 OH294229 11.497 11.722 7.245 0.1412 0.2595 0.6574 +12946TIP3 H194230 11.586 11.689 7.255 0.0213 -1.2997 -2.3215 +12946TIP3 H294231 11.443 11.660 7.293 0.3988 -0.8138 -0.4087 +12947TIP3 OH294232 11.438 7.018 12.291 -0.3576 0.3843 0.2338 +12947TIP3 H194233 11.477 6.935 12.262 1.2607 1.4956 -0.9173 +12947TIP3 H294234 11.353 6.992 12.327 -0.3293 -1.6732 -0.9834 +12948TIP3 OH294235 3.193 0.855 11.339 0.0174 0.2936 0.1445 +12948TIP3 H194236 3.137 0.908 11.282 2.1107 -0.0373 -2.4074 +12948TIP3 H294237 3.217 0.914 11.410 -1.8413 1.0786 0.1914 +12949TIP3 OH294238 5.483 2.558 10.428 0.4430 -0.1101 -0.0120 +12949TIP3 H194239 5.565 2.533 10.471 0.0454 -0.7633 0.3796 +12949TIP3 H294240 5.414 2.525 10.486 -0.1128 1.1906 0.1095 +12950TIP3 OH294241 6.912 10.199 9.163 -0.3964 -0.3598 -0.0628 +12950TIP3 H194242 6.904 10.294 9.171 -2.3400 -0.4926 -0.0140 +12950TIP3 H294243 6.826 10.165 9.189 0.0998 -2.0974 -0.5528 +12951TIP3 OH294244 7.278 2.952 8.109 -0.1163 -0.3866 -0.6332 +12951TIP3 H194245 7.229 2.871 8.093 -1.8652 0.2263 1.1412 +12951TIP3 H294246 7.245 2.983 8.193 3.0814 0.3614 0.4704 +12952TIP3 OH294247 4.946 8.476 12.632 -0.2746 -0.1984 -0.0889 +12952TIP3 H194248 4.965 8.506 12.543 -0.4995 2.3664 0.6494 +12952TIP3 H294249 4.850 8.475 12.637 -0.2586 0.2970 0.3232 +12953TIP3 OH294250 8.807 10.195 13.845 0.3641 -0.2638 -0.1214 +12953TIP3 H194251 8.761 10.247 13.779 -0.9251 -0.9964 0.1697 +12953TIP3 H294252 8.811 10.252 13.922 -0.7696 -0.4608 0.0983 +12954TIP3 OH294253 10.264 10.145 13.534 0.1824 0.2641 -0.1328 +12954TIP3 H194254 10.278 10.100 13.450 1.0756 -0.3610 0.3290 +12954TIP3 H294255 10.182 10.192 13.523 0.8461 1.1307 -1.7636 +12955TIP3 OH294256 1.152 2.500 8.632 -0.3650 -0.2350 0.0980 +12955TIP3 H194257 1.121 2.427 8.685 -1.2079 0.3456 0.4295 +12955TIP3 H294258 1.104 2.576 8.665 -0.5120 0.2422 -1.1308 +12956TIP3 OH294259 10.952 8.831 13.724 -0.2786 -0.0063 0.3345 +12956TIP3 H194260 10.892 8.849 13.796 -1.9877 -1.4330 -0.6519 +12956TIP3 H294261 10.930 8.896 13.657 0.2439 0.3313 0.4806 +12957TIP3 OH294262 4.106 1.699 13.252 0.4051 -0.0196 0.1120 +12957TIP3 H194263 4.124 1.619 13.302 1.5692 1.1277 1.6083 +12957TIP3 H294264 4.174 1.701 13.185 0.1853 -0.4287 -0.1292 +12958TIP3 OH294265 4.389 11.631 12.286 -0.0082 0.1871 -0.0900 +12958TIP3 H194266 4.389 11.536 12.293 -2.0391 0.0146 -1.4454 +12958TIP3 H294267 4.298 11.656 12.305 0.4576 1.8404 0.0983 +12959TIP3 OH294268 4.952 6.473 8.773 0.0143 0.3791 0.3230 +12959TIP3 H194269 4.921 6.560 8.747 2.2341 0.8416 -1.0287 +12959TIP3 H294270 5.019 6.490 8.839 0.8298 -0.2696 -0.3236 +12960TIP3 OH294271 9.794 8.366 12.563 -0.3929 -0.2480 0.1508 +12960TIP3 H194272 9.725 8.350 12.627 -0.1117 1.0543 0.8220 +12960TIP3 H294273 9.852 8.291 12.570 -1.4405 -1.0908 -0.0318 +12961TIP3 OH294274 0.442 2.388 8.747 -0.6316 0.2344 0.4513 +12961TIP3 H194275 0.422 2.480 8.763 1.2865 0.7202 0.2292 +12961TIP3 H294276 0.463 2.384 8.653 1.1819 -0.0445 0.8439 +12962TIP3 OH294277 10.772 7.496 15.071 -0.0895 -0.4181 0.2711 +12962TIP3 H194278 10.732 7.565 15.123 -0.6847 -0.1447 -0.5337 +12962TIP3 H294279 10.759 7.523 14.980 1.4344 -0.5951 -0.0364 +12963TIP3 OH294280 3.345 2.052 10.095 0.5773 0.6489 0.3764 +12963TIP3 H194281 3.411 2.000 10.140 0.8806 0.8479 0.1691 +12963TIP3 H294282 3.361 2.142 10.125 1.8783 1.0536 -1.3733 +12964TIP3 OH294283 6.206 5.984 15.223 0.3916 0.1377 0.2091 +12964TIP3 H194284 6.148 6.059 15.216 0.0256 -0.2228 -0.8684 +12964TIP3 H294285 6.148 5.910 15.241 0.8248 0.2114 2.0735 +12965TIP3 OH294286 9.892 11.610 10.908 -0.1212 0.0327 -0.2668 +12965TIP3 H194287 9.961 11.653 10.856 1.1826 0.2288 1.5358 +12965TIP3 H294288 9.933 11.531 10.942 -1.3369 -0.7167 -0.4583 +12966TIP3 OH294289 1.710 8.541 7.136 0.5638 -0.1160 -0.1340 +12966TIP3 H194290 1.791 8.592 7.133 -0.5071 1.6460 -1.6838 +12966TIP3 H294291 1.640 8.607 7.135 -0.9118 -1.6015 -0.0040 +12967TIP3 OH294292 7.761 7.981 13.455 0.0340 0.3005 -0.0587 +12967TIP3 H194293 7.695 7.956 13.519 -1.2517 3.1041 -0.1428 +12967TIP3 H294294 7.758 7.911 13.389 -1.6977 -0.4483 0.7498 +12968TIP3 OH294295 11.062 7.278 12.170 0.2109 0.5890 -0.3495 +12968TIP3 H194296 11.131 7.247 12.112 0.1672 2.5232 -1.5401 +12968TIP3 H294297 10.994 7.311 12.111 -0.7359 0.7981 0.8118 +12969TIP3 OH294298 5.892 7.162 12.356 -0.2575 -0.2349 0.0244 +12969TIP3 H194299 5.888 7.170 12.452 -0.3128 -0.7031 0.0657 +12969TIP3 H294300 5.843 7.238 12.324 1.3465 0.9638 0.3248 +12970TIP3 OH294301 2.304 8.192 7.746 0.2951 0.2278 -0.0099 +12970TIP3 H194302 2.233 8.205 7.683 0.3640 1.7147 0.1782 +12970TIP3 H294303 2.383 8.215 7.698 0.5694 -0.5954 0.0367 +12971TIP3 OH294304 7.135 8.802 7.747 0.7291 0.0599 0.6597 +12971TIP3 H194305 7.157 8.889 7.780 -0.8317 0.7428 -0.0034 +12971TIP3 H294306 7.185 8.793 7.666 1.0086 0.2714 0.8075 +12972TIP3 OH294307 10.204 2.265 13.188 -0.0554 -0.0422 0.5259 +12972TIP3 H194308 10.187 2.171 13.195 -0.4631 0.0443 0.7156 +12972TIP3 H294309 10.224 2.292 13.277 0.2162 0.0233 0.4454 +12973TIP3 OH294310 3.344 0.092 11.926 0.7155 -0.0752 -0.1614 +12973TIP3 H194311 3.298 0.012 11.901 0.3982 -0.6395 2.0698 +12973TIP3 H294312 3.425 0.062 11.968 0.5998 0.7585 0.6870 +12974TIP3 OH294313 5.123 1.509 9.295 -0.8211 0.3413 -0.4530 +12974TIP3 H194314 5.196 1.545 9.346 0.2805 -1.4718 -0.6650 +12974TIP3 H294315 5.046 1.522 9.351 0.0940 -0.0398 0.9369 +12975TIP3 OH294316 7.951 10.133 10.319 -0.1176 -0.5722 0.9678 +12975TIP3 H194317 7.961 10.108 10.411 0.3787 -1.7125 0.6166 +12975TIP3 H294318 7.989 10.061 10.269 -0.1120 0.1588 -0.1387 +12976TIP3 OH294319 8.927 8.511 11.803 0.0180 0.5060 -0.4247 +12976TIP3 H194320 8.929 8.460 11.884 0.2538 -0.0960 -0.8072 +12976TIP3 H294321 9.012 8.494 11.762 -0.6053 -0.2567 -1.4491 +12977TIP3 OH294322 3.754 7.452 13.555 -0.6046 -0.4463 0.3343 +12977TIP3 H194323 3.681 7.489 13.605 -0.8417 0.3869 -0.5839 +12977TIP3 H294324 3.813 7.526 13.541 -0.5623 -0.6501 -0.6410 +12978TIP3 OH294325 1.029 3.396 9.757 0.0058 -0.4583 0.0951 +12978TIP3 H194326 1.120 3.376 9.778 -0.4482 0.0433 3.0678 +12978TIP3 H294327 0.992 3.312 9.728 0.6696 -1.5332 2.1083 +12979TIP3 OH294328 3.761 4.440 11.524 -0.1953 -0.3199 0.0073 +12979TIP3 H194329 3.683 4.424 11.472 0.6944 1.2088 -1.9420 +12979TIP3 H294330 3.765 4.535 11.532 0.2089 -0.4620 2.1727 +12980TIP3 OH294331 4.629 2.481 8.080 0.3547 1.0058 -0.2233 +12980TIP3 H194332 4.722 2.491 8.097 0.0970 2.1871 0.6188 +12980TIP3 H294333 4.591 2.565 8.105 -1.0923 0.1498 0.5553 +12981TIP3 OH294334 1.057 0.121 15.144 -0.5600 -0.1265 0.2348 +12981TIP3 H194335 1.111 0.181 15.195 -1.0204 0.0774 0.4855 +12981TIP3 H294336 1.052 0.042 15.197 -1.1188 0.1196 0.5611 +12982TIP3 OH294337 0.033 11.301 9.026 -0.2163 0.3041 0.3756 +12982TIP3 H194338 0.062 11.368 8.963 0.4145 0.7204 1.0865 +12982TIP3 H294339 0.082 11.321 9.106 -1.3082 0.0317 1.1286 +12983TIP3 OH294340 6.311 2.119 8.897 0.0273 -0.6054 -0.3652 +12983TIP3 H194341 6.405 2.134 8.907 0.1438 -1.4184 -0.0976 +12983TIP3 H294342 6.273 2.145 8.980 0.0372 -0.4454 -0.4100 +12984TIP3 OH294343 4.476 0.449 9.108 0.4510 -0.0018 -0.4730 +12984TIP3 H194344 4.550 0.468 9.165 0.6281 1.2344 -1.0808 +12984TIP3 H294345 4.512 0.452 9.019 -0.0809 -0.6185 -0.7187 +12985TIP3 OH294346 5.547 5.966 9.107 -0.2728 -0.4992 -0.7675 +12985TIP3 H194347 5.559 6.060 9.119 -2.2076 -0.1128 -1.5672 +12985TIP3 H294348 5.538 5.932 9.196 1.7466 -0.1874 -0.3789 +12986TIP3 OH294349 8.769 2.406 13.367 -0.8129 0.1207 0.1622 +12986TIP3 H194350 8.803 2.435 13.452 -1.6888 -1.6206 1.1656 +12986TIP3 H294351 8.802 2.316 13.358 -0.2642 0.4767 -1.6301 +12987TIP3 OH294352 8.057 9.952 11.151 -0.2108 0.0127 -0.3564 +12987TIP3 H194353 8.105 9.875 11.122 -0.1006 0.7483 -2.3117 +12987TIP3 H294354 7.967 9.922 11.163 -0.2929 -0.3347 -1.6663 +12988TIP3 OH294355 2.290 4.982 9.980 0.0508 -0.1012 -0.4590 +12988TIP3 H194356 2.235 5.059 9.967 0.2048 -0.1193 -1.2500 +12988TIP3 H294357 2.333 4.968 9.895 0.9171 -0.3637 0.0058 +12989TIP3 OH294358 0.427 0.089 14.667 -0.0552 0.0383 0.0774 +12989TIP3 H194359 0.446 0.047 14.751 -0.3823 1.0335 0.6745 +12989TIP3 H294360 0.362 0.156 14.688 0.0545 0.4845 -0.9238 +12990TIP3 OH294361 10.121 7.641 11.375 0.0717 0.6121 -0.5600 +12990TIP3 H194362 10.186 7.571 11.375 -0.7169 -0.1377 -1.0641 +12990TIP3 H294363 10.139 7.690 11.455 0.5111 -0.2878 -0.0901 +12991TIP3 OH294364 9.051 7.674 10.665 -0.1951 0.3293 0.3085 +12991TIP3 H194365 9.026 7.690 10.574 -1.0761 -2.0889 0.0434 +12991TIP3 H294366 9.138 7.713 10.674 0.9085 -1.2667 -2.2735 +12992TIP3 OH294367 8.004 9.753 15.877 -0.1134 0.1566 0.8944 +12992TIP3 H194368 7.934 9.800 15.923 -0.2146 -0.1269 1.0293 +12992TIP3 H294369 8.052 9.822 15.830 -1.0649 0.2522 0.0218 +12993TIP3 OH294370 6.686 0.468 9.476 -0.2149 -0.7845 0.5270 +12993TIP3 H194371 6.597 0.496 9.457 0.3376 0.3441 -0.5958 +12993TIP3 H294372 6.705 0.402 9.410 0.2344 -0.0048 -0.1462 +12994TIP3 OH294373 10.761 1.259 10.895 0.3088 0.5160 0.0147 +12994TIP3 H194374 10.806 1.240 10.978 -1.5924 -1.6223 0.6737 +12994TIP3 H294375 10.721 1.176 10.870 -0.9910 1.6374 -1.9204 +12995TIP3 OH294376 2.548 8.600 11.286 -0.0964 -0.4121 -0.8137 +12995TIP3 H194377 2.505 8.642 11.360 0.8967 0.9679 -0.9627 +12995TIP3 H294378 2.629 8.563 11.323 0.5122 0.4728 -1.2088 +12996TIP3 OH294379 10.841 9.736 13.504 -0.0051 -0.1987 0.0280 +12996TIP3 H194380 10.767 9.760 13.449 -0.0232 -2.9187 -1.3228 +12996TIP3 H294381 10.815 9.761 13.592 -1.1933 1.6851 -0.8081 +12997TIP3 OH294382 3.699 0.039 11.353 -0.1927 0.0965 -0.4159 +12997TIP3 H194383 3.778 0.083 11.385 0.8021 -3.3238 2.5861 +12997TIP3 H294384 3.727 -0.004 11.272 0.0394 1.3644 -1.0430 +12998TIP3 OH294385 0.034 11.371 9.282 -0.2851 0.6704 0.1697 +12998TIP3 H194386 0.097 11.428 9.326 -1.0524 0.2811 1.8548 +12998TIP3 H294387 -0.029 11.348 9.350 -0.2581 -1.8242 -0.5562 +12999TIP3 OH294388 4.529 8.192 13.055 -0.4328 -0.0282 -0.3405 +12999TIP3 H194389 4.459 8.236 13.103 -1.3565 -2.0894 0.3230 +12999TIP3 H294390 4.519 8.222 12.965 -1.4420 0.5717 -0.0446 +13000TIP3 OH294391 8.851 2.142 13.407 -0.2847 -0.2786 -0.0676 +13000TIP3 H194392 8.893 2.078 13.464 1.3133 0.2460 -0.6227 +13000TIP3 H294393 8.773 2.097 13.374 0.8489 -1.9855 -0.5198 +13001TIP3 OH294394 5.092 10.156 1.062 0.1126 0.3173 0.5960 +13001TIP3 H194395 5.093 10.200 1.147 -0.1824 1.7995 -0.1476 +13001TIP3 H294396 5.072 10.225 0.999 -1.0309 -0.9849 -0.5476 +13002TIP3 OH294397 1.946 1.615 7.894 0.0965 0.0671 -0.7795 +13002TIP3 H194398 1.981 1.579 7.812 -0.6114 -1.3202 -0.5077 +13002TIP3 H294399 1.854 1.633 7.876 -0.2328 -0.8697 -0.1224 +13003TIP3 OH294400 6.096 7.906 6.927 0.3579 -0.1485 0.4758 +13003TIP3 H194401 6.066 7.997 6.925 0.5383 -0.0733 0.9911 +13003TIP3 H294402 6.017 7.855 6.910 -0.3404 0.0118 2.8079 +13004TIP3 OH294403 4.334 8.866 14.658 -0.6046 -0.0938 0.0018 +13004TIP3 H194404 4.381 8.840 14.737 -1.7258 -0.4994 0.5629 +13004TIP3 H294405 4.307 8.956 14.674 0.3822 0.3044 -0.5247 +13005TIP3 OH294406 6.450 6.077 7.775 -0.1511 0.1757 0.0316 +13005TIP3 H194407 6.409 6.070 7.861 0.8934 -0.1226 0.5239 +13005TIP3 H294408 6.534 6.121 7.792 -0.0498 0.3452 -0.8676 +13006TIP3 OH294409 6.339 10.962 8.990 -0.5769 0.1023 0.0634 +13006TIP3 H194410 6.247 10.967 9.015 -1.3194 -0.5603 -2.2496 +13006TIP3 H294411 6.346 10.881 8.939 1.9461 -1.3862 2.4851 +13007TIP3 OH294412 6.155 1.484 7.861 -0.2756 -0.0322 0.3559 +13007TIP3 H194413 6.235 1.463 7.908 -0.3529 -0.9149 0.1037 +13007TIP3 H294414 6.136 1.575 7.886 0.7528 0.1640 0.4709 +13008TIP3 OH294415 0.344 8.856 15.124 0.0796 0.3667 0.3211 +13008TIP3 H194416 0.343 8.761 15.131 -0.4162 0.3782 0.4688 +13008TIP3 H294417 0.366 8.874 15.033 0.6206 0.1170 0.4041 +13009TIP3 OH294418 3.256 9.752 10.763 -0.3365 -0.3958 0.5718 +13009TIP3 H194419 3.213 9.837 10.752 -2.0186 -1.4264 -1.8126 +13009TIP3 H294420 3.326 9.752 10.697 -0.0547 -0.6938 0.8659 +13010TIP3 OH294421 9.386 4.759 9.711 -0.2579 0.1471 -0.2280 +13010TIP3 H194422 9.325 4.740 9.782 -2.6657 1.8422 -1.7112 +13010TIP3 H294423 9.420 4.673 9.685 0.0698 -0.6011 2.3213 +13011TIP3 OH294424 2.473 0.619 13.340 0.3359 0.1787 -0.3913 +13011TIP3 H194425 2.568 0.622 13.333 0.4704 -1.3405 0.3442 +13011TIP3 H294426 2.453 0.527 13.356 -1.2669 0.4644 -0.5715 +13012TIP3 OH294427 7.166 10.227 13.743 -0.1949 0.0988 -0.4143 +13012TIP3 H194428 7.154 10.267 13.656 -1.0816 0.8574 0.0405 +13012TIP3 H294429 7.250 10.261 13.774 -1.5398 2.8545 0.5609 +13013TIP3 OH294430 4.497 9.900 8.067 0.1913 0.4190 -0.3626 +13013TIP3 H194431 4.410 9.886 8.106 -0.3074 0.7562 -1.3003 +13013TIP3 H294432 4.545 9.820 8.086 0.3827 1.0190 1.9203 +13014TIP3 OH294433 11.333 11.218 10.599 0.0280 0.8264 -0.0951 +13014TIP3 H194434 11.370 11.301 10.629 0.6778 1.2442 -1.9387 +13014TIP3 H294435 11.362 11.154 10.664 1.4158 1.6661 0.1496 +13015TIP3 OH294436 0.786 4.911 14.443 0.0052 0.1671 0.4033 +13015TIP3 H194437 0.740 4.968 14.505 1.9777 0.5007 1.6593 +13015TIP3 H294438 0.808 4.969 14.370 -0.6957 0.2406 0.2453 +13016TIP3 OH294439 9.895 0.622 15.724 -0.3169 0.5425 0.5579 +13016TIP3 H194440 9.818 0.678 15.714 0.3548 1.8785 2.3716 +13016TIP3 H294441 9.909 0.616 15.818 0.9246 -0.9342 0.3286 +13017TIP3 OH294442 9.651 9.352 11.853 -0.1075 -0.0573 0.1340 +13017TIP3 H194443 9.618 9.263 11.859 -0.0559 -0.2644 -1.9278 +13017TIP3 H294444 9.737 9.349 11.896 0.1355 -1.1399 -0.3855 +13018TIP3 OH294445 2.925 8.054 13.218 -0.3985 -0.2846 0.0705 +13018TIP3 H194446 2.859 8.042 13.148 -3.5641 -0.7191 2.8720 +13018TIP3 H294447 2.884 8.116 13.278 1.9428 -0.3452 1.8372 +13019TIP3 OH294448 7.987 4.629 13.259 0.0570 -0.3857 0.1870 +13019TIP3 H194449 7.992 4.691 13.187 -2.9930 1.2963 1.2665 +13019TIP3 H294450 7.930 4.559 13.226 -0.4307 -0.1691 0.5521 +13020TIP3 OH294451 5.540 1.702 15.318 0.0333 0.1340 0.1502 +13020TIP3 H194452 5.480 1.767 15.354 0.6052 -0.6498 2.7426 +13020TIP3 H294453 5.541 1.632 15.384 1.1834 -1.4434 -1.4540 +13021TIP3 OH294454 7.487 8.124 12.451 -0.0247 0.3549 0.3321 +13021TIP3 H194455 7.526 8.118 12.538 2.2449 -0.1394 -0.6564 +13021TIP3 H294456 7.511 8.211 12.420 1.7918 -0.5429 -0.9205 +13022TIP3 OH294457 9.492 3.406 8.140 -0.1731 0.0314 -0.4530 +13022TIP3 H194458 9.412 3.457 8.149 -1.0611 -1.3107 -0.5078 +13022TIP3 H294459 9.469 3.334 8.080 0.5651 -1.3560 0.8491 +13023TIP3 OH294460 8.928 4.156 14.164 0.1563 0.2970 -0.2215 +13023TIP3 H194461 9.015 4.116 14.172 0.0865 -0.1061 -1.3447 +13023TIP3 H294462 8.908 4.152 14.070 -1.4343 -0.3663 0.1192 +13024TIP3 OH294463 2.945 6.390 11.082 -0.5232 -0.1443 0.5176 +13024TIP3 H194464 2.946 6.307 11.130 -0.5074 0.3855 1.4584 +13024TIP3 H294465 3.032 6.397 11.045 -0.6558 -0.7447 0.0712 +13025TIP3 OH294466 7.979 2.201 12.028 -0.1782 -0.6518 -0.2693 +13025TIP3 H194467 7.946 2.164 12.110 0.9240 1.4351 1.2181 +13025TIP3 H294468 8.007 2.290 12.052 0.6957 -0.1738 -2.8025 +13026TIP3 OH294469 7.214 9.072 10.811 -0.2819 0.6456 -0.1664 +13026TIP3 H194470 7.259 8.993 10.781 -0.8331 0.4748 -0.5579 +13026TIP3 H294471 7.121 9.049 10.808 -0.4072 1.0554 0.4553 +13027TIP3 OH294472 5.839 10.764 14.670 -0.4202 0.5505 -0.0847 +13027TIP3 H194473 5.783 10.721 14.735 0.9588 0.4970 1.1496 +13027TIP3 H294474 5.866 10.693 14.611 1.5284 -0.3312 1.7130 +13028TIP3 OH294475 7.714 5.458 10.592 0.4528 -0.1331 -0.2497 +13028TIP3 H194476 7.690 5.406 10.668 0.3017 -0.7155 -0.6896 +13028TIP3 H294477 7.667 5.418 10.519 1.5224 -0.3447 -0.8563 +13029TIP3 OH294478 10.298 11.581 15.525 0.0509 -0.4296 0.3954 +13029TIP3 H194479 10.330 11.633 15.599 0.9883 1.3225 -1.1749 +13029TIP3 H294480 10.372 11.574 15.465 -0.6667 -1.8614 -0.4017 +13030TIP3 OH294481 5.295 2.113 12.395 -0.2732 0.9285 0.2355 +13030TIP3 H194482 5.220 2.170 12.413 -2.8253 -1.4273 -1.9021 +13030TIP3 H294483 5.286 2.090 12.302 2.3139 -0.6377 0.2631 +13031TIP3 OH294484 0.281 3.100 9.405 0.1916 -0.2304 -0.6094 +13031TIP3 H194485 0.238 3.150 9.336 1.1674 -0.7250 -1.6174 +13031TIP3 H294486 0.216 3.034 9.430 0.0303 -0.4105 -1.4722 +13032TIP3 OH294487 9.230 0.416 15.527 -0.5550 -0.0561 -0.2826 +13032TIP3 H194488 9.201 0.490 15.474 -1.5074 -1.8197 -2.3633 +13032TIP3 H294489 9.149 0.378 15.561 0.0232 0.9905 2.5326 +13033TIP3 OH294490 2.790 5.670 7.168 0.6305 -0.3575 -0.3639 +13033TIP3 H194491 2.881 5.699 7.169 0.4086 0.3768 0.8761 +13033TIP3 H294492 2.767 5.666 7.075 0.7078 3.4847 -0.7121 +13034TIP3 OH294493 3.110 9.706 15.889 -0.2658 -0.1876 -0.8296 +13034TIP3 H194494 3.093 9.734 15.978 -0.2994 -0.3922 -0.7704 +13034TIP3 H294495 3.112 9.787 15.838 -3.0020 -0.2050 -1.1086 +13035TIP3 OH294496 8.711 2.311 13.669 -0.0608 0.1154 -0.1688 +13035TIP3 H194497 8.740 2.224 13.698 0.0211 0.4772 0.9038 +13035TIP3 H294498 8.641 2.294 13.607 0.3811 -0.7274 -0.4526 +13036TIP3 OH294499 6.719 7.564 9.935 -0.3953 0.6833 -0.0985 +13036TIP3 H194500 6.769 7.599 9.861 1.4719 0.0578 0.7874 +13036TIP3 H294501 6.669 7.638 9.968 -0.4770 1.2172 -1.3647 +13037TIP3 OH294502 6.305 1.911 12.045 -0.3843 0.2411 0.7053 +13037TIP3 H194503 6.230 1.959 12.081 0.8295 2.4394 0.4689 +13037TIP3 H294504 6.348 1.973 11.987 0.1817 -1.8278 -1.2389 +13038TIP3 OH294505 8.916 7.434 12.035 0.6845 0.1782 0.9292 +13038TIP3 H194506 8.881 7.459 12.120 1.3842 0.4727 1.1395 +13038TIP3 H294507 8.942 7.517 11.994 -0.0262 0.0736 0.2561 +13039TIP3 OH294508 9.659 6.760 13.225 0.1107 -0.4748 0.6188 +13039TIP3 H194509 9.716 6.692 13.191 0.4871 0.2878 -0.3093 +13039TIP3 H294510 9.605 6.716 13.291 1.5157 -1.2905 1.2678 +13040TIP3 OH294511 8.569 5.540 12.158 0.5575 -0.6414 0.2279 +13040TIP3 H194512 8.629 5.570 12.090 0.3660 0.4625 0.5250 +13040TIP3 H294513 8.621 5.479 12.211 0.1768 -3.0364 -1.9564 +13041TIP3 OH294514 10.701 11.415 8.055 0.1997 -0.2060 0.4085 +13041TIP3 H194515 10.656 11.449 8.133 0.6867 2.0037 -0.1996 +13041TIP3 H294516 10.638 11.425 7.984 0.3883 -0.5015 0.1956 +13042TIP3 OH294517 4.860 8.440 13.057 -0.4612 0.4695 -0.5126 +13042TIP3 H194518 4.845 8.409 13.146 2.9499 0.4866 0.2152 +13042TIP3 H294519 4.952 8.467 13.057 -1.4685 4.7068 -2.8350 +13043TIP3 OH294520 2.556 10.564 9.637 -0.8120 -0.2310 0.6756 +13043TIP3 H194521 2.481 10.550 9.578 -2.1648 0.4737 2.1601 +13043TIP3 H294522 2.591 10.649 9.611 -1.6180 0.2376 1.0731 +13044TIP3 OH294523 5.848 2.075 13.541 0.7571 0.0479 -0.2046 +13044TIP3 H194524 5.843 2.058 13.635 -0.6044 2.7657 0.3332 +13044TIP3 H294525 5.938 2.103 13.527 0.9724 -0.3719 0.2879 +13045TIP3 OH294526 9.572 6.726 8.830 -0.0371 0.0189 -0.2382 +13045TIP3 H194527 9.552 6.789 8.899 1.6467 -1.0055 1.2594 +13045TIP3 H294528 9.489 6.684 8.811 -0.6532 0.7638 0.7197 +13046TIP3 OH294529 10.899 6.076 9.520 -0.0346 0.2793 -0.3394 +13046TIP3 H194530 10.991 6.085 9.542 -0.1707 0.6552 0.1042 +13046TIP3 H294531 10.865 6.165 9.522 -0.6369 0.0450 0.5610 +13047TIP3 OH294532 5.744 8.124 13.555 0.3772 0.3213 -0.1143 +13047TIP3 H194533 5.676 8.178 13.595 1.1884 0.8702 0.5520 +13047TIP3 H294534 5.697 8.071 13.490 -0.3614 2.3227 -1.3162 +13048TIP3 OH294535 8.864 8.973 15.915 0.0698 0.5396 -0.2666 +13048TIP3 H194536 8.829 8.893 15.954 -1.9240 1.2170 -0.5779 +13048TIP3 H294537 8.905 8.945 15.834 1.0318 -0.3920 0.5159 +13049TIP3 OH294538 2.913 8.100 8.917 0.4570 0.7665 0.0657 +13049TIP3 H194539 2.902 8.180 8.969 -0.7900 1.9374 -1.8813 +13049TIP3 H294540 3.008 8.088 8.913 0.6712 2.1160 0.4776 +13050TIP3 OH294541 6.025 9.259 11.784 -0.6554 -0.2337 -0.1023 +13050TIP3 H194542 6.075 9.326 11.739 0.6683 -1.1800 -0.0968 +13050TIP3 H294543 5.941 9.255 11.737 -1.0521 1.8799 0.3426 +13051TIP3 OH294544 10.758 3.745 12.284 -0.2938 -0.3526 0.4410 +13051TIP3 H194545 10.709 3.771 12.205 1.0291 2.3083 0.3892 +13051TIP3 H294546 10.691 3.710 12.343 -1.7801 0.2960 -0.7809 +13052TIP3 OH294547 6.330 6.676 13.709 -0.6332 -0.7584 0.7428 +13052TIP3 H194548 6.291 6.656 13.624 -0.2653 0.0668 0.3677 +13052TIP3 H294549 6.298 6.764 13.730 1.2566 0.0912 0.2626 +13053TIP3 OH294550 11.207 4.586 12.267 -0.4329 0.5469 0.0676 +13053TIP3 H194551 11.224 4.656 12.203 -1.6785 -0.0398 -0.9573 +13053TIP3 H294552 11.219 4.628 12.352 0.3370 1.5996 -0.5332 +13054TIP3 OH294553 8.610 0.738 12.135 -0.7501 -0.8795 0.0354 +13054TIP3 H194554 8.517 0.745 12.113 -0.2797 -0.0650 -1.9208 +13054TIP3 H294555 8.619 0.784 12.219 -1.8295 0.6820 -0.6593 +13055TIP3 OH294556 1.938 8.174 14.461 0.6700 0.3175 -0.2597 +13055TIP3 H194557 2.018 8.158 14.411 -0.0452 -1.8019 -0.8574 +13055TIP3 H294558 1.926 8.094 14.513 -0.9811 0.6346 -0.0933 +13056TIP3 OH294559 4.177 10.058 9.501 -0.1956 -0.5095 0.0511 +13056TIP3 H194560 4.099 10.112 9.491 0.6688 0.6924 -0.2834 +13056TIP3 H294561 4.202 10.070 9.593 0.1711 -0.1026 -0.1028 +13057TIP3 OH294562 6.838 3.736 11.545 -0.0610 0.1066 0.8245 +13057TIP3 H194563 6.848 3.829 11.525 0.0941 -0.0881 -0.0396 +13057TIP3 H294564 6.874 3.691 11.469 -1.1558 -0.6575 0.7326 +13058TIP3 OH294565 6.984 0.216 7.785 -0.0782 -0.3449 0.6768 +13058TIP3 H194566 6.990 0.127 7.750 1.8854 -0.9336 2.3022 +13058TIP3 H294567 6.890 0.234 7.789 -0.4572 -1.3658 -1.9604 +13059TIP3 OH294568 3.580 0.516 15.856 0.4647 -0.4347 0.0369 +13059TIP3 H194569 3.626 0.524 15.940 -0.3514 -0.1470 0.4711 +13059TIP3 H294570 3.650 0.500 15.792 1.2786 0.9659 0.5244 +13060TIP3 OH294571 8.991 5.168 15.739 -0.0168 0.1991 0.3999 +13060TIP3 H194572 9.061 5.138 15.681 1.0156 2.0520 0.6092 +13060TIP3 H294573 9.011 5.128 15.823 -1.2924 -2.1695 -0.3007 +13061TIP3 OH294574 3.016 10.193 13.213 0.0363 -0.1443 -0.2975 +13061TIP3 H194575 2.981 10.270 13.257 -1.2064 -0.4091 -0.7567 +13061TIP3 H294576 2.999 10.208 13.120 1.8766 0.0366 -0.6426 +13062TIP3 OH294577 7.134 7.380 15.601 0.3706 0.2199 0.5522 +13062TIP3 H194578 7.065 7.371 15.666 0.6789 -1.4119 0.7140 +13062TIP3 H294579 7.108 7.454 15.547 -1.8566 -0.7703 0.1845 +13063TIP3 OH294580 6.367 4.676 14.169 -0.4305 0.0616 -0.6367 +13063TIP3 H194581 6.283 4.632 14.179 0.0790 -0.5579 1.4338 +13063TIP3 H294582 6.378 4.727 14.250 1.0659 0.2990 -0.9505 +13064TIP3 OH294583 7.508 2.746 9.452 -0.1453 0.5039 0.4145 +13064TIP3 H194584 7.554 2.828 9.467 0.8077 0.4952 -1.9378 +13064TIP3 H294585 7.576 2.679 9.458 -0.2789 0.2403 -0.7372 +13065TIP3 OH294586 1.682 4.091 12.694 0.1241 0.2904 -0.3895 +13065TIP3 H194587 1.666 4.010 12.743 2.1381 0.3991 0.5489 +13065TIP3 H294588 1.615 4.092 12.626 -1.6247 -0.8081 1.2295 +13066TIP3 OH294589 0.583 8.171 7.528 0.7506 0.2558 -0.6218 +13066TIP3 H194590 0.619 8.231 7.593 -1.1936 1.5565 -0.6502 +13066TIP3 H294591 0.499 8.210 7.504 1.2121 -0.3443 -3.6569 +13067TIP3 OH294592 10.160 5.807 11.322 -0.3294 -0.1200 0.3078 +13067TIP3 H194593 10.193 5.822 11.411 -0.8164 -0.7426 0.6034 +13067TIP3 H294594 10.110 5.725 11.329 -0.1189 -0.3341 -0.6063 +13068TIP3 OH294595 3.657 0.947 12.305 -0.2469 0.3952 -0.2128 +13068TIP3 H194596 3.598 0.876 12.282 -1.6631 0.6282 2.2768 +13068TIP3 H294597 3.683 0.986 12.221 -1.0850 -1.7126 -1.5196 +13069TIP3 OH294598 1.727 8.736 9.564 -0.0095 -0.1609 0.4090 +13069TIP3 H194599 1.753 8.793 9.637 -0.8175 2.2951 -1.0729 +13069TIP3 H294600 1.641 8.703 9.589 0.0917 -0.0446 0.9285 +13070TIP3 OH294601 11.656 6.374 15.160 -0.6218 0.3664 0.0002 +13070TIP3 H194602 11.732 6.349 15.107 -1.1134 -0.0583 -0.5087 +13070TIP3 H294603 11.694 6.422 15.234 0.0852 0.8042 -0.6277 +13071TIP3 OH294604 7.013 5.162 12.127 -0.3090 0.7869 0.7785 +13071TIP3 H194605 7.060 5.188 12.207 1.8593 0.2542 -0.2279 +13071TIP3 H294606 7.036 5.229 12.063 -0.1051 -0.0024 -0.0058 +13072TIP3 OH294607 3.707 9.501 12.843 -0.0232 0.1605 0.0179 +13072TIP3 H194608 3.628 9.555 12.845 0.0102 0.2020 0.3785 +13072TIP3 H294609 3.704 9.457 12.758 -1.4049 -1.2656 0.7416 +13073TIP3 OH294610 2.526 5.662 11.130 -0.9154 -0.4645 -0.3259 +13073TIP3 H194611 2.446 5.692 11.174 0.4179 0.2492 1.7853 +13073TIP3 H294612 2.554 5.737 11.078 -0.4627 0.0962 0.6948 +13074TIP3 OH294613 11.511 3.390 10.483 -0.0316 0.2432 -0.0112 +13074TIP3 H194614 11.471 3.337 10.551 0.2438 -0.1428 -0.1494 +13074TIP3 H294615 11.539 3.470 10.528 -1.5030 0.8046 -0.0190 +13075TIP3 OH294616 6.894 10.682 14.724 -0.2760 0.2087 0.4014 +13075TIP3 H194617 6.848 10.665 14.642 0.6565 -0.0524 -0.0776 +13075TIP3 H294618 6.826 10.715 14.783 -1.0919 -0.2490 -0.2585 +13076TIP3 OH294619 7.946 9.626 8.836 0.0127 0.4090 0.1252 +13076TIP3 H194620 7.875 9.563 8.822 -0.4883 0.2804 2.8536 +13076TIP3 H294621 7.944 9.645 8.929 2.3893 1.8650 -0.0368 +13077TIP3 OH294622 10.110 5.877 13.746 -0.3586 -0.0402 0.0510 +13077TIP3 H194623 10.078 5.886 13.836 0.5860 0.3086 0.3634 +13077TIP3 H294624 10.198 5.840 13.755 -0.2042 0.1256 -0.7166 +13078TIP3 OH294625 3.254 9.812 13.493 -0.3418 0.0922 -0.0546 +13078TIP3 H194626 3.216 9.880 13.438 -0.5974 -0.1711 -0.2034 +13078TIP3 H294627 3.210 9.822 13.578 -0.6831 -0.1559 -0.2014 +13079TIP3 OH294628 0.997 4.921 12.955 0.3667 0.1839 -0.5762 +13079TIP3 H194629 0.954 4.948 12.874 -0.1739 -0.5045 -0.5294 +13079TIP3 H294630 1.065 4.986 12.969 0.2194 0.5216 -1.3840 +13080TIP3 OH294631 10.247 1.031 13.604 0.0851 -0.5033 0.2226 +13080TIP3 H194632 10.171 1.023 13.662 1.1098 -1.6235 1.4714 +13080TIP3 H294633 10.319 1.057 13.661 1.0629 -1.3278 -0.5914 +13081TIP3 OH294634 6.713 5.284 14.477 -0.2361 0.0182 0.3561 +13081TIP3 H194635 6.726 5.341 14.552 1.8389 -1.0950 0.9133 +13081TIP3 H294636 6.741 5.336 14.402 -1.2714 0.7499 0.4569 +13082TIP3 OH294637 4.684 7.832 9.976 -0.7723 0.4044 0.2291 +13082TIP3 H194638 4.767 7.881 9.974 -0.5704 0.0948 0.8028 +13082TIP3 H294639 4.617 7.900 9.981 -0.6507 0.7188 -1.6120 +13083TIP3 OH294640 6.646 11.613 8.401 -0.0073 0.0474 0.1221 +13083TIP3 H194641 6.612 11.669 8.471 -0.7560 -1.3613 0.9396 +13083TIP3 H294642 6.569 11.592 8.348 0.3375 0.1095 -0.4053 +13084TIP3 OH294643 8.030 1.349 12.773 -0.2373 -0.3164 1.3124 +13084TIP3 H194644 7.955 1.337 12.830 -1.1024 -0.5558 0.1531 +13084TIP3 H294645 8.063 1.436 12.794 -3.6018 1.7895 -1.2106 +13085TIP3 OH294646 4.208 6.446 12.544 -0.2666 -0.6348 -0.2295 +13085TIP3 H194647 4.135 6.387 12.528 0.3601 -1.1218 -1.3948 +13085TIP3 H294648 4.271 6.427 12.475 1.0894 -0.4043 0.8864 +13086TIP3 OH294649 1.611 8.328 8.912 0.0342 -0.3513 0.6750 +13086TIP3 H194650 1.528 8.341 8.957 0.0359 -0.7225 0.7917 +13086TIP3 H294651 1.596 8.359 8.823 0.1541 0.7964 1.0290 +13087TIP3 OH294652 3.253 0.849 11.649 0.1965 -0.2584 0.0161 +13087TIP3 H194653 3.191 0.797 11.700 -2.2124 -0.0092 -2.4128 +13087TIP3 H294654 3.288 0.913 11.711 -1.8077 -0.5686 1.5829 +13088TIP3 OH294655 5.268 5.167 12.462 0.2135 -0.3536 -0.3865 +13088TIP3 H194656 5.233 5.207 12.542 0.6256 -0.3193 -0.2181 +13088TIP3 H294657 5.358 5.200 12.457 -0.6330 1.9642 -2.3900 +13089TIP3 OH294658 6.074 11.535 17.767 0.2599 -0.0775 -0.0556 +13089TIP3 H194659 6.155 11.586 17.769 -0.9137 1.8705 0.4940 +13089TIP3 H294660 6.016 11.585 17.709 -1.3980 -0.0075 1.5809 +13090TIP3 OH294661 8.892 4.292 7.443 0.3264 -0.0751 -0.4163 +13090TIP3 H194662 8.976 4.250 7.424 0.3304 -1.3778 2.0475 +13090TIP3 H294663 8.827 4.230 7.411 0.3457 -1.7657 2.4316 +13091TIP3 OH294664 7.898 7.135 10.769 0.2054 -0.2953 0.3971 +13091TIP3 H194665 7.989 7.164 10.774 0.1491 0.2906 -1.1948 +13091TIP3 H294666 7.847 7.214 10.778 -0.0074 -0.0830 -1.9672 +13092TIP3 OH294667 0.741 5.820 8.659 0.0828 -0.5656 -0.0611 +13092TIP3 H194668 0.652 5.788 8.670 0.6420 -1.6315 2.0442 +13092TIP3 H294669 0.736 5.883 8.587 -1.9893 -1.9516 -1.2417 +13093TIP3 OH294670 7.021 2.597 8.427 0.6096 0.2105 0.3196 +13093TIP3 H194671 7.095 2.585 8.368 1.4099 -0.4651 1.4070 +13093TIP3 H294672 6.949 2.550 8.384 1.2630 -0.5683 0.0349 +13094TIP3 OH294673 6.129 1.945 14.179 0.3386 0.5726 -0.1494 +13094TIP3 H194674 6.131 1.857 14.143 -1.1744 1.4155 -2.5252 +13094TIP3 H294675 6.060 1.989 14.130 3.1273 4.0291 -1.4070 +13095TIP3 OH294676 8.106 6.445 8.653 0.2074 0.3346 0.2471 +13095TIP3 H194677 8.117 6.384 8.580 1.2473 -0.6950 1.2167 +13095TIP3 H294678 8.191 6.445 8.697 0.3517 2.7647 0.0943 +13096TIP3 OH294679 8.169 7.658 14.928 0.3133 -0.0409 0.4325 +13096TIP3 H194680 8.138 7.745 14.953 -0.0939 -0.1511 0.3164 +13096TIP3 H294681 8.240 7.675 14.866 -1.0369 0.2270 -1.1433 +13097TIP3 OH294682 2.993 6.939 13.424 -0.9901 -0.6810 0.0598 +13097TIP3 H194683 2.975 7.020 13.472 1.1394 0.3987 -0.7809 +13097TIP3 H294684 2.938 6.945 13.346 -1.8834 -0.7347 0.6812 +13098TIP3 OH294685 4.139 3.381 10.787 -0.1497 -0.0809 0.1041 +13098TIP3 H194686 4.218 3.421 10.822 0.4810 1.5022 -2.7653 +13098TIP3 H294687 4.074 3.450 10.789 -0.1324 0.0184 -1.5636 +13099TIP3 OH294688 1.473 11.515 12.532 -0.6172 0.0049 -0.2841 +13099TIP3 H194689 1.500 11.592 12.482 -0.6574 -0.2423 -0.6950 +13099TIP3 H294690 1.488 11.539 12.623 0.6536 0.0175 -0.4782 +13100TIP3 OH294691 9.363 11.020 10.587 -0.2213 0.0163 0.5345 +13100TIP3 H194692 9.294 10.985 10.531 -0.1569 -1.2302 1.1957 +13100TIP3 H294693 9.387 11.104 10.547 -2.7019 0.9129 0.7928 +13101TIP3 OH294694 10.674 0.937 14.196 -0.2451 0.6109 -0.5029 +13101TIP3 H194695 10.733 0.866 14.170 1.4499 2.1007 -0.9116 +13101TIP3 H294696 10.597 0.926 14.140 -0.0211 -0.8791 -0.5664 +13102TIP3 OH294697 5.950 6.745 12.569 0.2370 0.6355 -0.2869 +13102TIP3 H194698 5.957 6.700 12.653 -1.8540 -1.5248 -1.1485 +13102TIP3 H294699 5.935 6.837 12.592 -1.6874 -0.1026 1.7788 +13103TIP3 OH294700 5.590 8.581 9.860 0.0751 -0.3445 0.3783 +13103TIP3 H194701 5.602 8.615 9.772 1.7520 0.2808 0.8006 +13103TIP3 H294702 5.649 8.634 9.914 -1.1936 -0.4410 1.9487 +13104TIP3 OH294703 2.683 4.323 11.395 0.3281 0.6459 -0.0315 +13104TIP3 H194704 2.705 4.287 11.481 -0.1041 -0.1232 -0.2339 +13104TIP3 H294705 2.592 4.298 11.381 -0.1193 2.1478 -0.0329 +13105TIP3 OH294706 10.909 10.405 13.725 -0.1959 0.0686 -0.0607 +13105TIP3 H194707 10.972 10.426 13.794 -2.5994 -0.8709 2.6063 +13105TIP3 H294708 10.943 10.324 13.685 0.4462 -0.2658 1.1233 +13106TIP3 OH294709 2.574 11.542 12.211 0.0461 -0.4949 -0.4431 +13106TIP3 H194710 2.542 11.517 12.298 0.0733 -0.7041 -0.4919 +13106TIP3 H294711 2.664 11.512 12.209 0.0597 -0.4481 -0.5265 +13107TIP3 OH294712 10.058 2.911 9.579 0.7773 0.2385 0.2118 +13107TIP3 H194713 10.016 2.984 9.533 -0.9617 -0.3537 0.7743 +13107TIP3 H294714 10.076 2.945 9.666 1.3756 0.4584 0.0051 +13108TIP3 OH294715 4.701 3.074 9.841 0.3826 -0.3630 0.3695 +13108TIP3 H194716 4.616 3.094 9.880 0.0716 -0.1600 -0.3983 +13108TIP3 H294717 4.683 3.063 9.748 0.9287 -1.9606 0.4178 +13109TIP3 OH294718 2.453 11.448 7.518 -0.0580 -0.1641 0.3790 +13109TIP3 H194719 2.441 11.408 7.604 -0.5314 0.8175 0.7792 +13109TIP3 H294720 2.510 11.387 7.471 -0.4550 -1.1159 1.0999 +13110TIP3 OH294721 5.016 9.429 12.107 -0.0168 -0.1479 -0.1693 +13110TIP3 H194722 4.982 9.467 12.026 0.3055 -1.9580 -1.2251 +13110TIP3 H294723 4.946 9.442 12.171 -0.8874 0.0500 -1.1341 +13111TIP3 OH294724 6.155 5.629 14.173 0.1392 0.0598 0.4311 +13111TIP3 H194725 6.115 5.600 14.255 3.3518 -0.7885 1.8786 +13111TIP3 H294726 6.146 5.725 14.176 -1.1089 -0.0504 1.0026 +13112TIP3 OH294727 8.055 5.902 7.960 -0.2122 -0.1716 0.2190 +13112TIP3 H194728 8.092 5.837 8.020 -1.1846 0.2958 1.3627 +13112TIP3 H294729 8.005 5.850 7.896 1.6706 -0.7520 -0.8728 +13113TIP3 OH294730 9.134 0.813 12.864 0.0532 -0.3265 0.4543 +13113TIP3 H194731 9.204 0.761 12.904 0.6554 0.7297 0.8154 +13113TIP3 H294732 9.106 0.873 12.934 0.9864 1.4265 -0.6226 +13114TIP3 OH294733 4.365 6.157 14.528 0.3183 -0.2524 0.3408 +13114TIP3 H194734 4.432 6.166 14.596 -0.4373 1.4407 0.9091 +13114TIP3 H294735 4.404 6.195 14.450 -0.6855 2.8581 1.2224 +13115TIP3 OH294736 7.692 2.459 12.992 0.0694 0.3853 -0.1495 +13115TIP3 H194737 7.648 2.392 12.940 -1.2403 0.8073 0.3600 +13115TIP3 H294738 7.698 2.422 13.080 -0.0357 0.6469 -0.0281 +13116TIP3 OH294739 4.588 8.448 14.055 -0.3533 0.1170 -0.0431 +13116TIP3 H194740 4.644 8.509 14.104 0.9624 -1.7821 0.9486 +13116TIP3 H294741 4.591 8.367 14.106 -3.4978 -0.2856 -0.3496 +13117TIP3 OH294742 3.270 3.788 11.027 -0.0648 0.2392 0.2261 +13117TIP3 H194743 3.360 3.802 11.058 -0.5473 1.1019 1.2838 +13117TIP3 H294744 3.262 3.693 11.020 1.3790 0.1843 -1.3078 +13118TIP3 OH294745 9.359 1.573 8.671 -0.0372 -0.1397 -0.1040 +13118TIP3 H194746 9.384 1.497 8.619 1.5821 -0.8954 1.6873 +13118TIP3 H294747 9.271 1.553 8.702 0.4236 -1.3576 0.4651 +13119TIP3 OH294748 4.962 11.137 10.387 -0.1786 0.1984 0.8431 +13119TIP3 H194749 5.018 11.106 10.458 0.3074 0.2387 0.4808 +13119TIP3 H294750 5.020 11.187 10.330 -0.6078 0.3447 0.5244 +13120TIP3 OH294751 11.101 9.047 8.839 -0.0314 0.4899 -0.1223 +13120TIP3 H194752 11.105 8.974 8.778 1.9489 1.4946 -1.2918 +13120TIP3 H294753 11.036 9.021 8.904 -0.9154 -1.3756 -1.6693 +13121TIP3 OH294754 0.655 5.992 9.221 -0.4663 0.2402 0.0886 +13121TIP3 H194755 0.640 6.072 9.171 1.1614 -0.0750 -0.9834 +13121TIP3 H294756 0.749 5.992 9.239 -0.6114 -0.9114 0.9833 +13122TIP3 OH294757 11.610 6.062 9.281 -0.3796 -0.3642 -0.4654 +13122TIP3 H194758 11.558 5.984 9.302 -0.1258 -0.7879 -1.3760 +13122TIP3 H294759 11.623 6.058 9.186 1.8258 -0.6095 -0.2105 +13123TIP3 OH294760 4.168 3.050 9.908 0.1968 -0.2415 0.1640 +13123TIP3 H194761 4.099 2.984 9.912 1.1668 -1.3506 -0.5753 +13123TIP3 H294762 4.175 3.072 9.815 -0.8418 1.7507 0.5046 +13124TIP3 OH294763 1.749 11.147 10.104 -0.3799 -0.1560 0.3666 +13124TIP3 H194764 1.718 11.108 10.022 0.3324 0.8643 -0.4204 +13124TIP3 H294765 1.695 11.225 10.115 0.3789 0.4025 0.1797 +13125TIP3 OH294766 2.868 9.733 13.712 -0.7924 -0.1614 -0.2661 +13125TIP3 H194767 2.867 9.827 13.697 -0.6216 -0.3616 -1.6744 +13125TIP3 H294768 2.802 9.718 13.779 -0.4408 1.0156 0.3695 +13126TIP3 OH294769 3.137 11.170 10.273 0.5067 -0.3501 0.3536 +13126TIP3 H194770 3.045 11.189 10.290 0.7531 -1.2626 3.2364 +13126TIP3 H294771 3.136 11.109 10.199 -0.9130 1.9973 -1.7223 +13127TIP3 OH294772 6.547 10.317 14.858 0.4271 -0.3273 0.7374 +13127TIP3 H194773 6.595 10.383 14.907 -1.0986 1.1567 0.3071 +13127TIP3 H294774 6.479 10.365 14.812 -0.2839 -2.1094 -0.1860 +13128TIP3 OH294775 5.334 0.540 15.626 0.5313 -0.0231 0.3551 +13128TIP3 H194776 5.358 0.588 15.704 -0.3944 -0.6262 1.0350 +13128TIP3 H294777 5.340 0.448 15.651 -2.4401 -0.2438 0.6332 +13129TIP3 OH294778 9.573 10.781 12.348 -0.3084 -0.4377 -0.0098 +13129TIP3 H194779 9.523 10.729 12.410 1.3084 -1.7344 0.2935 +13129TIP3 H294780 9.646 10.724 12.322 0.5507 1.0426 -1.0350 +13130TIP3 OH294781 5.151 6.524 13.455 0.6360 0.0178 0.5253 +13130TIP3 H194782 5.122 6.599 13.507 0.0411 0.8609 -0.9704 +13130TIP3 H294783 5.075 6.466 13.452 -0.3167 1.2828 -1.6950 +13131TIP3 OH294784 11.149 8.939 11.516 -0.1500 0.4244 0.5835 +13131TIP3 H194785 11.125 9.004 11.581 -1.1540 -0.0332 0.6864 +13131TIP3 H294786 11.169 8.989 11.437 -1.4109 0.8352 0.5112 +13132TIP3 OH294787 9.037 4.794 7.646 -0.1073 0.6939 0.5028 +13132TIP3 H194788 9.056 4.812 7.554 -0.2099 -0.0048 0.3384 +13132TIP3 H294789 9.104 4.731 7.673 -0.5636 0.2697 0.6701 +13133TIP3 OH294790 6.768 8.441 10.683 0.2738 0.1146 0.6771 +13133TIP3 H194791 6.784 8.427 10.590 0.7409 2.2695 0.3694 +13133TIP3 H294792 6.855 8.447 10.722 0.0828 -0.1754 1.1610 +13134TIP3 OH294793 3.663 2.328 13.292 -0.5035 0.2201 0.2682 +13134TIP3 H194794 3.570 2.334 13.268 -0.5659 -0.5249 0.3040 +13134TIP3 H294795 3.703 2.279 13.221 -0.4481 -0.8870 1.0383 +13135TIP3 OH294796 4.601 7.897 12.757 0.1853 0.2866 0.0818 +13135TIP3 H194797 4.642 7.817 12.722 -0.6076 0.5778 -1.5982 +13135TIP3 H294798 4.656 7.968 12.724 -0.7114 0.5831 -0.8017 +13136TIP3 OH294799 5.137 8.235 15.253 0.3264 -0.3931 0.2623 +13136TIP3 H194800 5.228 8.254 15.228 -0.6909 1.8380 -2.2685 +13136TIP3 H294801 5.120 8.147 15.219 1.0014 -0.0288 -1.1023 +13137TIP3 OH294802 7.706 7.827 11.690 -0.4083 0.2617 0.7322 +13137TIP3 H194803 7.716 7.882 11.768 0.8045 0.7773 0.2375 +13137TIP3 H294804 7.755 7.748 11.710 0.7306 0.7933 0.1503 +13138TIP3 OH294805 9.595 4.419 10.543 0.4357 -0.1876 0.4687 +13138TIP3 H194806 9.586 4.376 10.458 -0.4164 0.1146 0.3965 +13138TIP3 H294807 9.506 4.444 10.567 0.9785 2.5204 -0.0166 +13139TIP3 OH294808 5.714 2.008 17.150 0.1774 0.1430 -0.5063 +13139TIP3 H194809 5.764 2.081 17.113 1.4715 -0.7575 -0.5990 +13139TIP3 H294810 5.732 2.010 17.243 0.9729 -0.6011 -0.6322 +13140TIP3 OH294811 9.144 0.807 7.939 -0.1905 -0.0724 0.5976 +13140TIP3 H194812 9.138 0.720 7.899 0.1896 0.0520 0.2591 +13140TIP3 H294813 9.221 0.847 7.898 -0.5684 0.5608 0.4903 +13141TIP3 OH294814 9.256 4.399 15.115 -0.4817 -0.1605 -0.1626 +13141TIP3 H194815 9.180 4.454 15.096 -0.2488 0.2138 -0.0409 +13141TIP3 H294816 9.306 4.450 15.180 -0.5485 -0.7745 0.3745 +13142TIP3 OH294817 3.948 9.689 7.480 -0.2029 -0.1414 0.5437 +13142TIP3 H194818 4.002 9.675 7.403 0.2828 -1.0183 1.0180 +13142TIP3 H294819 3.926 9.782 7.478 0.4545 0.0092 -0.2244 +13143TIP3 OH294820 8.463 11.697 8.647 -0.2229 -0.3309 -0.1123 +13143TIP3 H194821 8.484 11.753 8.722 0.2048 -1.0805 0.3354 +13143TIP3 H294822 8.429 11.616 8.686 -1.1048 -0.2915 -0.7579 +13144TIP3 OH294823 8.233 6.915 10.035 -0.3329 0.1673 -0.6224 +13144TIP3 H194824 8.206 7.006 10.046 -1.1565 -0.0400 -0.8902 +13144TIP3 H294825 8.152 6.865 10.044 -0.1223 -0.4315 -1.9352 +13145TIP3 OH294826 2.670 11.403 12.834 0.0012 -0.1515 0.1841 +13145TIP3 H194827 2.650 11.404 12.928 0.8519 -0.0793 0.3730 +13145TIP3 H294828 2.670 11.496 12.809 0.6608 -0.1144 0.3123 +13146TIP3 OH294829 10.835 4.452 9.283 0.2166 0.1398 0.5133 +13146TIP3 H194830 10.779 4.530 9.287 0.3938 0.3211 -0.4674 +13146TIP3 H294831 10.919 4.484 9.249 1.4885 0.1673 3.3779 +13147TIP3 OH294832 0.426 8.394 14.282 -0.3766 -0.1532 0.1572 +13147TIP3 H194833 0.369 8.466 14.308 -0.2666 -0.0175 0.0271 +13147TIP3 H294834 0.454 8.417 14.193 0.3788 0.0997 0.4463 +13148TIP3 OH294835 1.517 3.670 14.860 0.3833 0.1459 -0.9264 +13148TIP3 H194836 1.476 3.625 14.934 1.3432 0.1239 -0.3817 +13148TIP3 H294837 1.457 3.657 14.787 0.1894 -1.2298 -0.5461 +13149TIP3 OH294838 2.476 5.983 6.680 -0.2848 -0.3478 0.4719 +13149TIP3 H194839 2.395 5.935 6.695 0.4639 -1.9297 -0.3227 +13149TIP3 H294840 2.447 6.069 6.648 -1.6688 -1.3315 -1.0878 +13150TIP3 OH294841 10.710 1.942 13.748 0.0849 -0.0290 -0.0643 +13150TIP3 H194842 10.692 1.877 13.816 0.6736 -1.5923 -1.3458 +13150TIP3 H294843 10.644 2.011 13.764 -0.8549 -1.1281 1.0622 +13151TIP3 OH294844 1.731 4.334 9.339 -0.5654 -0.1127 0.1451 +13151TIP3 H194845 1.676 4.397 9.294 -0.2319 -1.4437 -2.2847 +13151TIP3 H294846 1.670 4.282 9.391 -1.4413 -0.5437 -1.2582 +13152TIP3 OH294847 8.487 5.186 4.343 -0.1807 -0.1665 0.0954 +13152TIP3 H194848 8.558 5.127 4.370 0.2572 0.3141 0.0060 +13152TIP3 H294849 8.426 5.184 4.416 -0.1260 -0.6629 0.1337 +13153TIP3 OH294850 7.911 3.673 14.263 0.1263 0.0878 0.2418 +13153TIP3 H194851 7.932 3.633 14.179 1.6131 -0.1154 0.6753 +13153TIP3 H294852 7.826 3.715 14.250 0.6118 0.5884 -1.5378 +13154TIP3 OH294853 5.967 7.354 16.095 -0.0151 -0.1903 0.1436 +13154TIP3 H194854 5.941 7.443 16.070 -0.2791 -0.4023 -0.3400 +13154TIP3 H294855 6.023 7.324 16.024 2.1985 0.5268 1.5048 +13155TIP3 OH294856 1.695 5.420 14.438 0.3091 -0.6887 0.3855 +13155TIP3 H194857 1.648 5.489 14.483 1.2278 -0.2911 0.7674 +13155TIP3 H294858 1.718 5.358 14.507 1.7024 -0.0899 0.4935 +13156TIP3 OH294859 5.915 7.067 14.543 0.6149 0.8538 -0.6171 +13156TIP3 H194860 5.944 7.057 14.634 0.8141 0.4189 -0.7253 +13156TIP3 H294861 5.860 7.145 14.544 -1.5809 -0.6089 0.4452 +13157TIP3 OH294862 8.225 0.874 11.208 0.3035 -0.0737 0.2624 +13157TIP3 H194863 8.201 0.872 11.115 -1.1013 -0.5184 0.6143 +13157TIP3 H294864 8.157 0.928 11.249 1.3225 0.7391 0.9428 +13158TIP3 OH294865 6.546 10.509 8.675 0.2738 -0.0779 0.3436 +13158TIP3 H194866 6.542 10.537 8.583 0.9825 -0.0452 0.3145 +13158TIP3 H294867 6.551 10.591 8.724 2.0216 -0.1042 0.2766 +13159TIP3 OH294868 7.616 1.448 9.300 0.5315 0.2519 0.4924 +13159TIP3 H194869 7.649 1.362 9.274 0.7286 0.8113 -1.2645 +13159TIP3 H294870 7.640 1.456 9.392 -0.1151 -1.8423 0.8976 +13160TIP3 OH294871 0.355 11.339 9.134 -0.1034 0.1113 0.5317 +13160TIP3 H194872 0.422 11.303 9.193 -0.3805 0.4794 1.0752 +13160TIP3 H294873 0.328 11.264 9.080 -0.2435 -0.3607 1.2445 +13161TIP3 OH294874 3.773 9.437 14.782 -0.1360 0.1888 0.1657 +13161TIP3 H194875 3.850 9.477 14.823 -0.2403 0.7392 -0.1623 +13161TIP3 H294876 3.789 9.446 14.688 -0.7164 0.5357 0.0972 +13162TIP3 OH294877 7.301 4.928 9.955 -0.1400 -0.3777 -0.2163 +13162TIP3 H194878 7.265 4.884 9.878 1.6499 0.1250 -1.4098 +13162TIP3 H294879 7.310 5.020 9.927 -0.3824 0.0134 0.9523 +13163TIP3 OH294880 7.656 3.437 11.429 0.2958 0.0113 0.5967 +13163TIP3 H194881 7.703 3.486 11.362 -0.8309 -0.6212 -0.6917 +13163TIP3 H294882 7.567 3.472 11.426 0.1346 -0.2881 1.5072 +13164TIP3 OH294883 3.882 1.432 9.859 0.0174 -0.3590 0.0260 +13164TIP3 H194884 3.862 1.405 9.770 1.0255 -0.7447 -0.0972 +13164TIP3 H294885 3.975 1.409 9.871 -0.1294 -0.4001 1.1957 +13165TIP3 OH294886 5.353 5.872 14.358 -0.0997 0.2567 -0.3215 +13165TIP3 H194887 5.374 5.924 14.435 -0.4970 -2.1697 1.5869 +13165TIP3 H294888 5.433 5.823 14.339 -0.7838 -1.1879 0.3435 +13166TIP3 OH294889 11.043 6.354 7.802 -0.1251 -0.7564 -0.0122 +13166TIP3 H194890 11.135 6.363 7.777 -0.1096 -0.5881 0.1061 +13166TIP3 H294891 11.002 6.435 7.772 0.3598 0.6004 2.6567 +13167TIP3 OH294892 3.583 9.623 11.797 -0.3683 -0.2959 -0.5125 +13167TIP3 H194893 3.673 9.597 11.778 1.0736 0.8251 3.6670 +13167TIP3 H294894 3.544 9.548 11.842 -0.3727 0.3570 0.6072 +13168TIP3 OH294895 1.399 3.554 11.422 0.4784 -0.1601 -0.0047 +13168TIP3 H194896 1.327 3.564 11.485 -0.6991 -0.8813 -1.1990 +13168TIP3 H294897 1.358 3.563 11.336 1.8867 -0.2332 -0.7237 +13169TIP3 OH294898 8.374 0.275 13.432 0.4703 0.1487 -0.3627 +13169TIP3 H194899 8.416 0.341 13.377 1.5241 0.7026 1.0660 +13169TIP3 H294900 8.388 0.305 13.522 -1.4158 -0.6151 0.2307 +13170TIP3 OH294901 1.235 1.911 10.600 -0.6599 -0.1062 0.3770 +13170TIP3 H194902 1.252 1.867 10.516 0.1024 -1.0899 1.0328 +13170TIP3 H294903 1.319 1.913 10.644 -0.7116 1.8205 0.4996 +13171TIP3 OH294904 2.891 5.188 10.043 0.5930 0.1279 0.3860 +13171TIP3 H194905 2.804 5.228 10.044 -0.6265 -2.3452 1.3480 +13171TIP3 H294906 2.907 5.166 9.951 0.3407 0.8713 0.1663 +13172TIP3 OH294907 4.235 5.335 10.350 -0.0412 -0.2349 -0.1142 +13172TIP3 H194908 4.178 5.267 10.314 -1.6438 0.4991 0.9317 +13172TIP3 H294909 4.254 5.307 10.439 -1.0097 0.7918 0.4562 +13173TIP3 OH294910 5.435 8.461 8.352 0.1333 -1.0134 0.4578 +13173TIP3 H194911 5.346 8.424 8.353 -0.1498 -0.3483 0.1365 +13173TIP3 H294912 5.463 8.452 8.260 0.1635 -0.6669 0.4339 +13174TIP3 OH294913 11.392 0.615 9.426 -0.1383 -0.0628 -0.0816 +13174TIP3 H194914 11.371 0.584 9.515 -1.8122 1.0792 -0.0343 +13174TIP3 H294915 11.408 0.534 9.377 -1.0066 -0.8307 0.8365 +13175TIP3 OH294916 7.161 8.636 13.480 0.1259 -0.7782 0.0699 +13175TIP3 H194917 7.193 8.625 13.390 -1.7820 1.5349 -1.0090 +13175TIP3 H294918 7.207 8.713 13.512 -0.8078 -0.2707 0.2287 +13176TIP3 OH294919 1.569 3.792 12.423 -0.2641 0.4270 0.2013 +13176TIP3 H194920 1.475 3.803 12.436 0.1661 2.6480 1.9677 +13176TIP3 H294921 1.599 3.746 12.501 0.2343 0.2921 -0.0613 +13177TIP3 OH294922 10.472 8.612 14.242 -0.2933 0.3115 0.6397 +13177TIP3 H194923 10.382 8.634 14.268 -0.7376 0.1932 -0.7016 +13177TIP3 H294924 10.464 8.584 14.151 1.3162 1.7577 -0.0027 +13178TIP3 OH294925 9.622 5.006 14.277 -0.4953 0.4332 0.3471 +13178TIP3 H194926 9.533 5.012 14.241 -0.4959 2.2074 0.5596 +13178TIP3 H294927 9.672 5.072 14.229 0.5398 -0.0200 0.7598 +13179TIP3 OH294928 5.592 7.050 10.579 -0.0629 -0.3950 0.3005 +13179TIP3 H194929 5.530 7.066 10.650 1.6016 0.5503 1.6374 +13179TIP3 H294930 5.638 6.970 10.605 -0.9872 -1.3335 -0.8914 +13180TIP3 OH294931 10.567 7.217 14.707 0.2737 -0.1323 0.2998 +13180TIP3 H194932 10.592 7.264 14.628 1.4747 -0.5552 0.4072 +13180TIP3 H294933 10.511 7.145 14.675 -2.1724 1.6794 0.2006 +13181TIP3 OH294934 7.753 2.918 13.102 -0.3078 -0.1146 -0.9069 +13181TIP3 H194935 7.702 2.854 13.051 -1.7474 0.4734 -0.2676 +13181TIP3 H294936 7.738 3.001 13.058 -0.0049 0.0884 -0.6297 +13182TIP3 OH294937 3.864 6.814 8.770 -0.1799 -0.4975 -0.0322 +13182TIP3 H194938 3.915 6.763 8.833 -0.9339 0.2141 1.1945 +13182TIP3 H294939 3.928 6.875 8.731 0.1354 -0.4007 0.6301 +13183TIP3 OH294940 7.317 0.865 12.288 -0.0957 0.4518 0.2772 +13183TIP3 H194941 7.348 0.797 12.227 0.6768 -1.1788 2.3626 +13183TIP3 H294942 7.333 0.947 12.242 0.4321 -0.6859 -1.7080 +13184TIP3 OH294943 5.843 3.897 8.603 -0.3116 0.1870 -0.2866 +13184TIP3 H194944 5.839 3.809 8.565 -1.5982 -0.2853 0.8582 +13184TIP3 H294945 5.753 3.917 8.628 -0.1489 2.0856 -1.0240 +13185TIP3 OH294946 4.720 1.702 8.765 -0.5408 -0.3127 -0.7463 +13185TIP3 H194947 4.629 1.683 8.741 -0.7979 2.0530 -1.9230 +13185TIP3 H294948 4.772 1.659 8.698 -0.8688 -0.4220 -0.9345 +13186TIP3 OH294949 11.414 7.880 13.260 -0.2455 -0.3208 0.3630 +13186TIP3 H194950 11.450 7.921 13.339 -0.4296 2.4321 -0.8730 +13186TIP3 H294951 11.467 7.802 13.248 0.6196 -0.1372 2.4961 +13187TIP3 OH294952 9.461 9.057 12.116 -0.1662 0.1454 0.4525 +13187TIP3 H194953 9.466 9.040 12.210 -0.5643 -0.2178 0.4102 +13187TIP3 H294954 9.374 9.095 12.103 -0.0035 0.4640 0.2695 +13188TIP3 OH294955 4.537 3.376 7.764 0.5098 -0.3032 0.1130 +13188TIP3 H194956 4.618 3.376 7.714 0.3119 -0.4365 -0.2086 +13188TIP3 H294957 4.489 3.452 7.732 0.2981 -0.5011 -0.0443 +13189TIP3 OH294958 8.114 1.128 10.273 -0.3282 -0.5882 0.4102 +13189TIP3 H194959 8.022 1.103 10.276 -1.1126 1.4912 -2.3700 +13189TIP3 H294960 8.158 1.050 10.238 -1.1448 -1.3100 0.9492 +13190TIP3 OH294961 1.496 1.812 11.648 0.3844 0.5569 0.5787 +13190TIP3 H194962 1.425 1.784 11.590 0.4342 -0.9752 1.2208 +13190TIP3 H294963 1.566 1.839 11.589 0.7327 -1.7098 -0.1322 +13191TIP3 OH294964 1.930 5.027 14.271 -0.0431 -0.0673 -0.4914 +13191TIP3 H194965 1.837 5.007 14.268 -0.5047 1.8205 0.0603 +13191TIP3 H294966 1.973 4.942 14.260 -1.8177 -1.0497 -0.2092 +13192TIP3 OH294967 1.457 7.281 13.946 -0.7020 -0.2511 0.7879 +13192TIP3 H194968 1.533 7.338 13.957 -0.5765 -0.2670 0.0171 +13192TIP3 H294969 1.424 7.268 14.036 0.4084 -0.5305 1.1714 +13193TIP3 OH294970 11.005 10.252 13.482 0.6922 0.1722 -0.0622 +13193TIP3 H194971 11.068 10.248 13.410 -0.1218 -0.7314 -0.7552 +13193TIP3 H294972 10.946 10.323 13.459 1.1489 0.6912 0.3399 +13194TIP3 OH294973 8.802 7.843 8.944 0.4880 0.5431 0.0298 +13194TIP3 H194974 8.769 7.770 8.997 -0.0611 0.1212 -0.8743 +13194TIP3 H294975 8.749 7.918 8.971 0.6305 0.4724 0.5164 +13195TIP3 OH294976 0.026 7.840 12.379 -0.5225 0.0918 -0.4482 +13195TIP3 H194977 0.087 7.780 12.421 -0.5541 -0.3924 -1.0748 +13195TIP3 H294978 0.048 7.926 12.416 0.4372 -0.0971 -0.5451 +13196TIP3 OH294979 10.361 6.281 9.691 0.3023 0.6982 -0.2027 +13196TIP3 H194980 10.324 6.259 9.777 -0.4211 -0.4955 -0.7919 +13196TIP3 H294981 10.437 6.223 9.683 0.7014 1.2041 -0.1511 +13197TIP3 OH294982 5.695 3.008 13.074 0.3299 -0.3143 0.4878 +13197TIP3 H194983 5.677 3.102 13.068 0.4347 -0.2736 0.7975 +13197TIP3 H294984 5.706 2.992 13.167 0.7250 -0.5607 0.3994 +13198TIP3 OH294985 6.280 7.000 11.688 -0.2197 -0.2170 0.2346 +13198TIP3 H194986 6.207 7.024 11.632 -0.8123 0.2357 1.1646 +13198TIP3 H294987 6.270 7.056 11.765 2.0167 1.0038 -0.2802 +13199TIP3 OH294988 6.070 10.805 17.568 0.4449 -0.1147 0.0446 +13199TIP3 H194989 6.130 10.833 17.499 1.6628 -2.1991 0.1834 +13199TIP3 H294990 5.988 10.851 17.548 1.1678 0.4369 -1.9315 +13200TIP3 OH294991 1.784 1.904 11.435 0.6286 -0.7755 -0.3878 +13200TIP3 H194992 1.823 1.987 11.410 0.4144 0.1331 2.0861 +13200TIP3 H294993 1.690 1.922 11.439 0.4436 -1.5068 -1.0345 +13201TIP3 OH294994 5.764 2.973 13.366 0.2962 0.0238 0.1376 +13201TIP3 H194995 5.843 2.920 13.357 -0.9171 -1.9940 0.7306 +13201TIP3 H294996 5.743 2.969 13.460 -1.0433 -0.3267 -0.1585 +13202TIP3 OH294997 2.223 1.493 10.197 0.4168 -0.0271 -0.5224 +13202TIP3 H194998 2.202 1.548 10.121 -0.1499 1.0853 0.4142 +13202TIP3 H294999 2.276 1.549 10.253 1.7340 -1.1952 -0.5682 +13203TIP3 OH295000 10.290 6.296 10.382 0.5239 0.0718 -0.0702 +13203TIP3 H195001 10.289 6.334 10.294 3.4954 -0.3232 -0.3982 +13203TIP3 H295002 10.327 6.365 10.437 -2.9049 0.9737 1.3685 +13204TIP3 OH295003 3.600 4.250 12.242 -0.1578 0.1551 0.5057 +13204TIP3 H195004 3.606 4.252 12.146 0.7278 -0.5518 0.5321 +13204TIP3 H295005 3.515 4.290 12.261 -0.7499 -0.4825 -0.6179 +13205TIP3 OH295006 5.053 8.056 12.191 -0.2460 0.4752 -0.0230 +13205TIP3 H195007 5.117 8.108 12.239 0.6135 -0.0210 -0.6248 +13205TIP3 H295008 5.010 8.003 12.259 0.0453 0.7415 0.3700 +13206TIP3 OH295009 6.139 1.644 12.894 -0.2271 0.6390 -0.0752 +13206TIP3 H195010 6.179 1.638 12.981 -0.8266 1.7284 0.2879 +13206TIP3 H295011 6.051 1.676 12.910 -0.9936 -0.9362 -0.9515 +13207TIP3 OH295012 11.622 1.712 13.025 0.2533 0.2968 -0.0367 +13207TIP3 H195013 11.587 1.793 12.988 -1.4128 0.1250 1.0829 +13207TIP3 H295014 11.640 1.734 13.117 2.6323 0.2063 -0.3962 +13208TIP3 OH295015 8.464 8.121 15.844 0.1467 -0.2858 0.0944 +13208TIP3 H195016 8.417 8.172 15.911 -1.3249 -1.3391 -0.0668 +13208TIP3 H295017 8.455 8.030 15.874 -0.4137 -0.7612 -1.4421 +13209TIP3 OH295018 5.496 4.543 10.357 0.8231 0.1990 0.2249 +13209TIP3 H195019 5.494 4.637 10.342 2.4827 -0.0769 -2.1819 +13209TIP3 H295020 5.542 4.532 10.441 0.5040 1.4974 0.5811 +13210TIP3 OH295021 4.815 4.658 10.181 -0.0305 -0.1156 0.3757 +13210TIP3 H195022 4.729 4.630 10.214 -1.0188 1.0433 -1.0538 +13210TIP3 H295023 4.850 4.713 10.251 -0.8531 0.1221 0.6166 +13211TIP3 OH295024 10.241 11.633 14.691 0.0905 0.0370 0.0910 +13211TIP3 H195025 10.153 11.594 14.685 -0.2290 0.5805 0.9956 +13211TIP3 H295026 10.256 11.671 14.605 0.9891 -3.2012 -1.2952 +13212TIP3 OH295027 10.331 8.802 9.419 -0.9692 0.0477 0.3159 +13212TIP3 H195028 10.422 8.827 9.438 -1.6073 0.2218 3.7324 +13212TIP3 H295029 10.322 8.816 9.325 2.9498 -1.4294 -0.5009 +13213TIP3 OH295030 7.669 10.099 10.365 -0.3325 0.0356 0.1154 +13213TIP3 H195031 7.653 10.005 10.367 -0.1904 0.0153 1.3920 +13213TIP3 H295032 7.764 10.107 10.359 -0.3851 0.1060 -0.6579 +13214TIP3 OH295033 7.166 2.830 13.702 0.2350 0.4246 -0.0668 +13214TIP3 H195034 7.236 2.819 13.638 -1.2388 0.2988 -1.7058 +13214TIP3 H295035 7.182 2.917 13.739 1.1208 0.4918 -0.5736 +13215TIP3 OH295036 10.228 5.596 8.202 -0.0983 0.2614 0.6875 +13215TIP3 H195037 10.245 5.516 8.153 -1.1503 -0.4036 1.3647 +13215TIP3 H295038 10.165 5.644 8.149 -0.8601 -0.2297 1.1221 +13216TIP3 OH295039 4.046 2.569 13.780 -0.3309 -0.2208 -0.2101 +13216TIP3 H195040 4.026 2.568 13.873 1.3026 -0.1570 0.1611 +13216TIP3 H295041 3.981 2.509 13.741 -1.5724 0.4161 0.8144 +13217TIP3 OH295042 5.929 4.056 10.970 -0.0165 0.4369 -0.4395 +13217TIP3 H195043 5.935 4.106 11.051 1.7609 2.0736 -1.4896 +13217TIP3 H295044 5.860 3.992 10.986 1.1551 -0.2139 2.8402 +13218TIP3 OH295045 4.953 3.295 12.510 0.1824 -0.2741 0.2744 +13218TIP3 H195046 4.907 3.354 12.451 -0.6269 -0.5332 0.6379 +13218TIP3 H295047 5.022 3.256 12.456 0.9204 1.2018 0.1033 +13219TIP3 OH295048 0.553 6.495 15.115 0.0489 0.6625 -0.1745 +13219TIP3 H195049 0.591 6.479 15.201 0.6618 1.6202 -0.2450 +13219TIP3 H295050 0.461 6.471 15.125 0.0170 1.1395 0.8724 +13220TIP3 OH295051 7.326 1.083 15.863 -0.3525 0.7256 -0.4954 +13220TIP3 H195052 7.379 1.155 15.897 0.8611 -0.0461 -0.7033 +13220TIP3 H295053 7.293 1.038 15.941 0.9161 0.0546 -0.3227 +13221TIP3 OH295054 1.167 8.411 8.178 -0.1825 -0.6018 0.4618 +13221TIP3 H195055 1.246 8.376 8.136 0.1765 0.8869 -0.2120 +13221TIP3 H295056 1.109 8.433 8.105 -0.2591 0.4522 0.8220 +13222TIP3 OH295057 1.640 0.065 10.182 0.7295 -0.6491 0.0657 +13222TIP3 H195058 1.710 0.065 10.248 0.6204 1.8574 0.2836 +13222TIP3 H295059 1.677 0.018 10.108 2.2635 -0.2936 0.5679 +13223TIP3 OH295060 11.519 9.889 15.451 -0.0890 0.3203 -0.2360 +13223TIP3 H195061 11.607 9.877 15.416 0.7651 -0.9062 2.1683 +13223TIP3 H295062 11.532 9.914 15.542 -2.2338 0.1669 0.1692 +13224TIP3 OH295063 11.027 2.144 15.357 -0.1908 -0.3791 0.1448 +13224TIP3 H195064 11.103 2.150 15.299 0.9331 -1.1361 1.4640 +13224TIP3 H295065 10.959 2.105 15.303 0.6676 -0.6279 -0.7965 +13225TIP3 OH295066 7.337 10.062 16.661 -0.3700 0.2358 -0.0725 +13225TIP3 H195067 7.407 10.120 16.690 0.7650 -0.5509 -1.1403 +13225TIP3 H295068 7.326 10.000 16.733 0.4413 0.0091 -0.1413 +13226TIP3 OH295069 10.878 5.890 13.007 -0.2524 -0.2537 -0.2000 +13226TIP3 H195070 10.884 5.964 12.947 -1.4325 0.3275 0.3735 +13226TIP3 H295071 10.810 5.834 12.970 0.8012 -1.2147 -0.7673 +13227TIP3 OH295072 8.242 4.693 8.984 -0.0299 -0.4778 -0.3651 +13227TIP3 H195073 8.188 4.769 9.006 1.8477 0.9475 -0.4198 +13227TIP3 H295074 8.242 4.640 9.063 -1.7874 -0.7132 -0.4912 +13228TIP3 OH295075 4.655 0.286 14.374 -0.5191 0.3073 -0.3489 +13228TIP3 H195076 4.571 0.296 14.329 -0.6007 -1.5613 -0.6886 +13228TIP3 H295077 4.664 0.192 14.389 1.0469 0.5621 0.6084 +13229TIP3 OH295078 3.325 10.459 9.819 0.0292 0.1181 -0.2518 +13229TIP3 H195079 3.345 10.538 9.767 1.0075 0.3306 0.4315 +13229TIP3 H295080 3.374 10.470 9.900 -0.6241 -0.7331 0.2745 +13230TIP3 OH295081 1.720 10.569 9.611 -0.3601 0.0412 0.1041 +13230TIP3 H195082 1.726 10.558 9.706 0.6012 -1.7156 -0.1221 +13230TIP3 H295083 1.766 10.493 9.575 -3.1306 -0.8711 -1.8069 +13231TIP3 OH295084 9.364 3.481 8.900 -0.4952 0.1613 -0.0444 +13231TIP3 H195085 9.274 3.448 8.893 -0.1066 -0.7169 -1.2986 +13231TIP3 H295086 9.414 3.405 8.929 -0.0494 0.4525 -0.0523 +13232TIP3 OH295087 9.223 7.244 9.583 -0.4557 0.2199 -0.0462 +13232TIP3 H195088 9.284 7.293 9.638 0.8540 -0.1923 -1.0868 +13232TIP3 H295089 9.270 7.231 9.500 -1.4470 -1.2540 -0.4157 +13233TIP3 OH295090 1.845 11.381 13.447 -0.1636 -0.2329 0.5411 +13233TIP3 H195091 1.824 11.463 13.403 1.8670 -0.0846 -0.2435 +13233TIP3 H295092 1.831 11.399 13.540 -1.2495 0.4870 0.2576 +13234TIP3 OH295093 9.687 2.557 12.936 -0.2489 -0.1479 -0.2516 +13234TIP3 H195094 9.713 2.467 12.955 0.7059 -0.5688 -3.0416 +13234TIP3 H295095 9.759 2.611 12.969 0.0593 -0.5718 -0.2276 +13235TIP3 OH295096 0.402 1.148 13.707 0.2736 -0.3095 -0.2800 +13235TIP3 H195097 0.458 1.223 13.730 -0.0819 0.4733 -1.8582 +13235TIP3 H295098 0.430 1.123 13.620 -0.9436 -0.7569 -0.5588 +13236TIP3 OH295099 8.802 5.973 14.990 -0.0062 0.9220 -0.1490 +13236TIP3 H195100 8.857 5.901 15.023 -0.6542 0.4085 -0.1654 +13236TIP3 H295101 8.864 6.043 14.969 0.5723 0.6351 0.5528 +13237TIP3 OH295102 10.420 2.047 11.757 -0.4894 0.4884 -0.6465 +13237TIP3 H195103 10.364 2.121 11.732 -2.5658 -0.6374 0.4403 +13237TIP3 H295104 10.437 2.001 11.675 -1.7743 0.4615 -0.9210 +13238TIP3 OH295105 3.615 9.433 13.458 0.1630 -0.3320 -0.6020 +13238TIP3 H195106 3.538 9.488 13.466 0.2159 -0.3712 0.2441 +13238TIP3 H295107 3.598 9.358 13.515 2.1345 1.1703 2.1672 +13239TIP3 OH295108 3.284 0.456 11.095 0.3864 0.0274 0.0804 +13239TIP3 H195109 3.268 0.375 11.143 0.9914 0.1853 0.5617 +13239TIP3 H295110 3.197 0.488 11.073 0.1275 -0.5214 0.2715 +13240TIP3 OH295111 9.235 1.006 11.658 0.2613 -0.1623 -0.3319 +13240TIP3 H195112 9.211 1.072 11.593 0.7687 -1.2942 -1.7017 +13240TIP3 H295113 9.328 1.021 11.674 0.0309 0.4357 0.5480 +13241TIP3 OH295114 9.900 7.731 12.625 0.0785 -0.5960 -0.2852 +13241TIP3 H195115 9.834 7.715 12.558 -1.0331 0.8838 0.3882 +13241TIP3 H295116 9.953 7.803 12.590 0.1632 -0.5413 -0.0520 +13242TIP3 OH295117 8.255 1.842 15.346 -0.0447 -0.2293 0.0254 +13242TIP3 H195118 8.280 1.929 15.313 -1.3832 1.4182 3.0307 +13242TIP3 H295119 8.172 1.823 15.302 -0.2954 0.5115 0.1694 +13243TIP3 OH295120 1.523 10.325 14.828 -0.6638 -0.1906 0.1524 +13243TIP3 H195121 1.481 10.406 14.856 0.7987 0.3482 0.9370 +13243TIP3 H295122 1.453 10.272 14.791 -1.9141 0.8330 0.9798 +13244TIP3 OH295123 8.305 1.304 12.406 -0.6329 -0.4307 0.4261 +13244TIP3 H195124 8.215 1.296 12.374 -1.2205 0.7146 1.6443 +13244TIP3 H295125 8.357 1.321 12.328 -1.9456 1.9099 -0.0353 +13245TIP3 OH295126 6.047 2.333 8.190 -0.4545 0.1998 0.6975 +13245TIP3 H195127 6.135 2.325 8.153 -0.0133 0.8190 1.5768 +13245TIP3 H295128 6.020 2.243 8.206 0.1624 0.0149 0.7425 +13246TIP3 OH295129 8.901 0.874 12.716 -0.7669 0.1521 -0.4815 +13246TIP3 H195130 8.854 0.792 12.701 -0.3997 -0.2027 0.2503 +13246TIP3 H295131 8.978 0.848 12.767 -2.8723 1.3943 3.8572 +13247TIP3 OH295132 3.292 3.929 11.313 0.7124 -0.3505 0.4339 +13247TIP3 H195133 3.233 3.944 11.387 -0.7857 -1.2266 -0.5256 +13247TIP3 H295134 3.346 3.855 11.339 2.3516 1.2660 1.8455 +13248TIP3 OH295135 8.029 9.822 12.395 0.3204 0.3104 0.4372 +13248TIP3 H195136 8.034 9.756 12.326 -1.9086 -0.0854 0.5799 +13248TIP3 H295137 8.009 9.904 12.350 -0.8106 0.1143 0.5635 +13249TIP3 OH295138 0.592 2.215 8.886 -0.1056 0.7758 0.0383 +13249TIP3 H195139 0.539 2.274 8.832 0.0987 0.8829 -0.0418 +13249TIP3 H295140 0.527 2.156 8.926 -0.2067 0.3388 -0.7597 +13250TIP3 OH295141 0.133 1.217 14.275 0.1472 -0.1563 0.1207 +13250TIP3 H195142 0.096 1.304 14.288 1.9896 0.7645 -0.3485 +13250TIP3 H295143 0.113 1.196 14.183 -1.9870 -1.1443 0.7485 +13251TIP3 OH295144 4.519 4.529 9.957 -0.1059 0.4494 0.7417 +13251TIP3 H195145 4.575 4.597 9.995 -0.8100 0.5406 1.6749 +13251TIP3 H295146 4.515 4.461 10.025 -0.5762 0.1462 0.4164 +13252TIP3 OH295147 1.931 7.825 11.722 1.3261 0.1646 0.1502 +13252TIP3 H195148 1.961 7.881 11.794 0.2041 0.6560 0.2630 +13252TIP3 H295149 1.907 7.742 11.764 -0.1787 0.7498 0.5116 +13253TIP3 OH295150 2.619 7.414 11.072 -0.5144 -0.1941 -0.5618 +13253TIP3 H195151 2.660 7.401 11.157 -1.7328 -1.8582 -0.1613 +13253TIP3 H295152 2.691 7.437 11.013 0.3230 1.0693 0.9137 +13254TIP3 OH295153 7.581 10.233 11.152 -0.1971 0.2969 -0.1387 +13254TIP3 H195154 7.566 10.163 11.215 -1.9301 -0.3131 -1.1570 +13254TIP3 H295155 7.675 10.232 11.136 0.0104 -0.7360 1.0659 +13255TIP3 OH295156 1.508 2.665 14.921 -0.2754 -0.6044 0.2674 +13255TIP3 H195157 1.583 2.611 14.897 0.1295 0.2339 -0.4192 +13255TIP3 H295158 1.513 2.674 15.016 1.3755 0.6699 0.1069 +13256TIP3 OH295159 5.153 3.813 10.712 -0.3944 0.0106 0.5647 +13256TIP3 H195160 5.080 3.875 10.710 2.5845 3.8952 0.7629 +13256TIP3 H295161 5.155 3.782 10.803 -1.9182 -0.4517 0.4774 +13257TIP3 OH295162 9.956 6.912 15.113 0.2203 0.2665 -0.4708 +13257TIP3 H195163 9.876 6.962 15.097 0.5200 1.1992 0.8209 +13257TIP3 H295164 9.927 6.835 15.162 -0.0152 0.0182 -0.9847 +13258TIP3 OH295165 5.560 1.500 10.309 0.2085 -0.0870 -0.2440 +13258TIP3 H195166 5.650 1.487 10.342 0.0358 0.3826 0.4452 +13258TIP3 H295167 5.525 1.570 10.364 -1.2418 -1.5393 0.8034 +13259TIP3 OH295168 9.267 1.336 11.504 0.3187 0.6999 0.0278 +13259TIP3 H195169 9.300 1.335 11.593 -0.1487 -0.7802 0.2114 +13259TIP3 H295170 9.172 1.343 11.514 0.2656 0.5376 -0.3548 +13260TIP3 OH295171 7.654 0.095 11.066 -0.1034 0.0266 0.4884 +13260TIP3 H195172 7.708 0.029 11.109 -0.6897 0.0229 1.2564 +13260TIP3 H295173 7.623 0.053 10.986 1.8772 0.4082 -0.5242 +13261TIP3 OH295174 6.721 4.036 10.914 -0.1449 -0.3164 0.3223 +13261TIP3 H195175 6.758 3.963 10.865 0.8777 0.3349 0.1020 +13261TIP3 H295176 6.647 3.998 10.961 -0.2926 -1.2498 -0.6367 +13262TIP3 OH295177 0.993 4.527 15.169 -0.1197 0.2821 0.2506 +13262TIP3 H195178 0.924 4.543 15.104 -1.5786 -1.6531 1.1874 +13262TIP3 H295179 1.068 4.576 15.138 -1.3930 1.0535 -1.7930 +13263TIP3 OH295180 6.281 0.843 11.209 0.2085 -0.3227 0.3336 +13263TIP3 H195181 6.246 0.861 11.296 -0.4411 0.3651 -0.0536 +13263TIP3 H295182 6.204 0.844 11.152 0.4854 -1.7960 -0.1116 +13264TIP3 OH295183 1.292 7.972 13.795 0.0630 -0.5809 0.6424 +13264TIP3 H195184 1.225 7.904 13.794 0.6375 -1.1792 1.5235 +13264TIP3 H295185 1.317 7.979 13.887 -0.2520 1.0959 0.6405 +13265TIP3 OH295186 6.515 4.821 9.704 0.3774 0.2513 -0.5532 +13265TIP3 H195187 6.542 4.838 9.614 1.0349 -2.1436 -0.8575 +13265TIP3 H295188 6.434 4.771 9.696 -1.3254 2.6409 0.3058 +13266TIP3 OH295189 2.142 5.363 9.207 0.0803 0.3543 0.3608 +13266TIP3 H195190 2.186 5.283 9.236 2.4310 1.0618 -0.9256 +13266TIP3 H295191 2.165 5.428 9.273 0.0534 0.4736 0.2525 +13267TIP3 OH295192 5.882 7.577 12.905 -0.5105 0.4723 -0.2466 +13267TIP3 H195193 5.976 7.590 12.923 -0.2320 0.8275 -1.8454 +13267TIP3 H295194 5.840 7.592 12.990 0.7800 1.3648 0.2775 +13268TIP3 OH295195 6.874 9.158 10.621 -0.0792 -0.2710 0.3907 +13268TIP3 H195196 6.871 9.150 10.717 -0.9899 -0.8808 0.3224 +13268TIP3 H295197 6.904 9.072 10.591 0.8526 0.1214 0.1432 +13269TIP3 OH295198 9.380 5.497 13.437 -0.2907 0.1842 -0.0580 +13269TIP3 H195199 9.336 5.481 13.520 -0.8759 -0.7237 -0.5263 +13269TIP3 H295200 9.438 5.571 13.454 0.0220 -0.3537 1.3061 +13270TIP3 OH295201 0.937 8.325 9.271 -0.7682 -0.1146 0.5199 +13270TIP3 H195202 0.975 8.307 9.357 -0.7033 -1.7506 0.1851 +13270TIP3 H295203 0.846 8.297 9.278 -0.5976 -0.8773 -0.1127 +13271TIP3 OH295204 7.162 8.029 8.540 0.0235 0.2857 0.3289 +13271TIP3 H195205 7.088 8.016 8.599 -0.1870 0.7468 0.1754 +13271TIP3 H295206 7.134 7.991 8.457 -0.2175 0.8305 0.1510 +13272TIP3 OH295207 4.764 1.422 16.147 0.0991 -0.6339 -0.5123 +13272TIP3 H195208 4.791 1.506 16.110 -1.2901 0.1403 0.1808 +13272TIP3 H295209 4.843 1.368 16.142 0.6617 0.2643 -2.2019 +13273TIP3 OH295210 3.856 6.925 10.481 0.3464 0.5380 -0.2378 +13273TIP3 H195211 3.801 6.861 10.435 -1.9094 2.0627 0.1838 +13273TIP3 H295212 3.808 6.943 10.562 1.1347 2.4601 -0.1584 +13274TIP3 OH295213 0.620 7.340 12.562 0.6503 -0.2852 -0.3740 +13274TIP3 H195214 0.612 7.394 12.484 0.6692 1.9067 1.0348 +13274TIP3 H295215 0.531 7.312 12.582 0.3137 1.0083 0.0137 +13275TIP3 OH295216 6.108 0.782 8.772 0.4174 -0.3687 -0.4362 +13275TIP3 H195217 6.022 0.791 8.730 0.3060 -1.6469 -0.5104 +13275TIP3 H295218 6.167 0.759 8.701 0.7049 -0.1300 -0.2768 +13276TIP3 OH295219 0.583 6.884 13.767 -0.0197 -0.5415 -0.0852 +13276TIP3 H195220 0.676 6.863 13.769 0.8357 2.5790 -1.1304 +13276TIP3 H295221 0.566 6.912 13.677 -1.9358 -0.8802 0.1295 +13277TIP3 OH295222 7.838 3.379 11.737 -0.1894 0.4617 0.4198 +13277TIP3 H195223 7.839 3.472 11.718 0.7171 0.3923 0.1038 +13277TIP3 H295224 7.782 3.341 11.670 1.9715 0.3795 -1.4573 +13278TIP3 OH295225 8.023 6.845 11.884 0.1582 0.0340 -0.4847 +13278TIP3 H195226 8.071 6.919 11.847 -0.3817 1.6569 1.8792 +13278TIP3 H295227 8.086 6.802 11.942 -0.4725 0.7084 0.7414 +13279TIP3 OH295228 6.263 7.617 10.934 -0.9252 -0.4057 -0.3822 +13279TIP3 H195229 6.344 7.575 10.963 0.4082 0.5402 -2.4796 +13279TIP3 H295230 6.209 7.545 10.899 0.4323 -0.7176 -1.9741 +13280TIP3 OH295231 11.087 10.122 8.259 -0.4958 0.3136 0.6173 +13280TIP3 H195232 11.127 10.200 8.220 -1.2107 0.4060 0.0470 +13280TIP3 H295233 11.023 10.093 8.194 0.3203 -1.2238 0.4614 +13281TIP3 OH295234 2.034 5.764 15.001 -0.0048 0.5117 0.3590 +13281TIP3 H195235 2.105 5.802 15.053 0.2704 1.7880 -0.8721 +13281TIP3 H295236 1.958 5.768 15.058 0.8727 -0.8550 1.6961 +13282TIP3 OH295237 3.617 10.846 10.492 -0.5923 0.4541 0.2027 +13282TIP3 H195238 3.688 10.782 10.485 -1.6720 -0.6564 -1.3550 +13282TIP3 H295239 3.553 10.805 10.549 0.1167 1.6355 1.9559 +13283TIP3 OH295240 8.210 1.008 13.906 0.1790 -0.0907 0.2051 +13283TIP3 H195241 8.187 0.933 13.960 1.2298 -0.7051 -0.1694 +13283TIP3 H295242 8.131 1.062 13.904 -0.9820 -1.7300 -0.4339 +13284TIP3 OH295243 8.996 0.689 16.088 0.2744 -0.6021 -0.5597 +13284TIP3 H195244 9.060 0.620 16.074 1.1375 0.1129 -0.2775 +13284TIP3 H295245 9.032 0.741 16.161 -1.4566 -1.1619 0.7770 +13285TIP3 OH295246 8.802 11.048 12.530 -0.4500 -0.3081 0.6520 +13285TIP3 H195247 8.728 11.091 12.574 0.0858 1.3388 0.0353 +13285TIP3 H295248 8.762 10.985 12.471 -1.2987 -0.3847 1.2863 +13286TIP3 OH295249 2.529 2.892 9.907 0.1032 0.5099 0.4169 +13286TIP3 H195250 2.466 2.955 9.874 -0.3414 0.2154 0.6858 +13286TIP3 H295251 2.555 2.926 9.993 -0.3296 0.2054 0.6745 +13287TIP3 OH295252 6.723 2.258 14.350 -0.5002 0.1654 -0.2595 +13287TIP3 H195253 6.786 2.291 14.286 0.7741 1.5813 1.6189 +13287TIP3 H295254 6.760 2.281 14.435 -2.6373 -0.6905 0.9986 +13288TIP3 OH295255 1.358 6.499 12.134 0.3032 0.2539 -0.2402 +13288TIP3 H195256 1.365 6.411 12.098 -0.3232 0.4620 -0.8974 +13288TIP3 H295257 1.279 6.497 12.188 -0.0773 0.5756 -0.7701 +13289TIP3 OH295258 9.993 5.410 14.821 -0.4418 -0.4178 0.3893 +13289TIP3 H195259 9.948 5.381 14.901 0.4266 1.2549 1.5334 +13289TIP3 H295260 9.981 5.505 14.819 0.4604 -0.2975 -0.9162 +13290TIP3 OH295261 3.461 6.733 9.274 0.5245 0.1588 -0.3554 +13290TIP3 H195262 3.448 6.821 9.309 0.6298 0.0233 0.0238 +13290TIP3 H295263 3.486 6.748 9.183 1.6474 0.5632 0.0086 +13291TIP3 OH295264 10.671 2.048 7.187 0.4112 0.1381 0.2096 +13291TIP3 H195265 10.749 2.091 7.223 0.8819 0.5554 -1.2379 +13291TIP3 H295266 10.599 2.077 7.244 1.0307 1.2236 0.4719 +13292TIP3 OH295267 6.925 10.591 16.261 0.5456 -0.4474 0.2020 +13292TIP3 H195268 6.967 10.547 16.187 -1.4007 -1.1958 -0.5014 +13292TIP3 H295269 6.972 10.557 16.338 0.8782 -1.6480 -0.5108 +13293TIP3 OH295270 7.879 3.589 13.400 -0.0810 0.3016 0.1448 +13293TIP3 H195271 7.864 3.665 13.458 0.7273 0.5398 0.0438 +13293TIP3 H295272 7.802 3.534 13.414 0.1675 0.2685 1.5960 +13294TIP3 OH295273 8.566 5.182 15.737 -0.7778 -0.9057 0.3342 +13294TIP3 H195274 8.604 5.102 15.773 1.3546 0.4431 1.2573 +13294TIP3 H295275 8.642 5.237 15.716 -2.1613 0.5899 -1.0110 +13295TIP3 OH295276 7.436 6.631 11.006 0.1436 0.2046 0.2283 +13295TIP3 H195277 7.530 6.637 10.989 -0.0303 -0.8638 -1.2692 +13295TIP3 H295278 7.411 6.546 10.970 -1.1588 -0.1419 1.8598 +13296TIP3 OH295279 6.998 8.637 9.681 -0.3126 0.3095 -0.2722 +13296TIP3 H195280 7.085 8.675 9.679 -1.2270 2.5326 -0.9344 +13296TIP3 H295281 6.939 8.712 9.689 -2.2381 -1.0072 -1.2183 +13297TIP3 OH295282 7.205 5.745 14.533 0.4734 -0.0763 -0.3378 +13297TIP3 H195283 7.159 5.713 14.610 1.8939 -0.9453 0.1731 +13297TIP3 H295284 7.218 5.668 14.478 0.8105 0.2608 -0.7403 +13298TIP3 OH295285 4.600 0.796 14.011 0.4556 0.1023 -0.1267 +13298TIP3 H195286 4.613 0.891 14.021 0.1235 0.1382 -0.0235 +13298TIP3 H295287 4.506 0.786 13.998 0.5824 -0.1579 -0.8718 +13299TIP3 OH295288 8.123 2.699 15.713 0.1183 0.2685 -0.3495 +13299TIP3 H195289 8.065 2.685 15.637 -0.2218 -0.0455 -0.0415 +13299TIP3 H295290 8.063 2.717 15.786 0.4145 0.0392 -0.0439 +13300TIP3 OH295291 1.651 11.710 10.560 0.0974 0.1387 -0.5758 +13300TIP3 H195292 1.555 11.711 10.562 0.0190 1.3367 -2.3116 +13300TIP3 H295293 1.674 11.617 10.560 -0.9453 -0.1901 1.5155 +13301TIP3 OH295294 9.147 5.365 9.778 0.1459 -0.3857 0.3133 +13301TIP3 H195295 9.159 5.337 9.687 1.7091 -0.2137 0.4424 +13301TIP3 H295296 9.069 5.317 9.808 0.1042 -1.0875 -0.8575 +13302TIP3 OH295297 9.928 9.204 8.911 0.0494 -0.5632 0.4558 +13302TIP3 H195298 10.014 9.207 8.871 0.1341 -2.2883 0.4588 +13302TIP3 H295299 9.867 9.191 8.838 -0.0566 -0.9047 0.6020 +13303TIP3 OH295300 4.350 9.989 10.508 0.4248 0.6315 -0.4185 +13303TIP3 H195301 4.405 9.979 10.585 -2.8258 -0.1708 2.0003 +13303TIP3 H295302 4.352 9.903 10.465 -0.7484 -0.1292 0.9977 +13304TIP3 OH295303 3.876 2.364 11.714 -0.2219 0.0238 -0.1658 +13304TIP3 H195304 3.961 2.406 11.703 -0.5135 0.8876 0.6839 +13304TIP3 H295305 3.812 2.435 11.703 -0.8974 -0.7724 -1.6673 +13305TIP3 OH295306 5.755 7.545 9.613 -0.2514 0.4628 0.2795 +13305TIP3 H195307 5.834 7.536 9.667 -1.3097 1.1835 2.0182 +13305TIP3 H295308 5.761 7.633 9.576 -0.3605 0.6122 0.6172 +13306TIP3 OH295309 0.698 11.436 13.486 -0.2826 -0.2970 -0.0318 +13306TIP3 H195310 0.612 11.418 13.525 0.5079 -0.7276 1.6262 +13306TIP3 H295311 0.737 11.503 13.543 0.1197 0.5948 -1.3177 +13307TIP3 OH295312 8.497 7.547 15.028 -0.7176 -0.3414 0.1063 +13307TIP3 H195313 8.541 7.484 14.970 -0.8326 0.0455 -0.4100 +13307TIP3 H295314 8.567 7.582 15.084 0.0342 1.6153 -1.9116 +13308TIP3 OH295315 1.827 0.529 8.121 0.6943 -0.2092 0.2220 +13308TIP3 H195316 1.756 0.468 8.098 2.5203 -1.9831 -1.0114 +13308TIP3 H295317 1.901 0.500 8.069 2.3111 1.7217 1.3243 +13309TIP3 OH295318 0.578 1.639 12.407 0.0128 -0.0658 0.1045 +13309TIP3 H195319 0.526 1.612 12.331 -1.0507 -1.5300 1.2882 +13309TIP3 H295320 0.583 1.735 12.400 -1.4206 -0.0331 -0.9452 +13310TIP3 OH295321 0.263 0.227 8.851 -0.0965 0.1729 0.4940 +13310TIP3 H195322 0.353 0.209 8.825 -0.7594 -1.4265 -0.9527 +13310TIP3 H295323 0.236 0.149 8.899 -0.9817 0.1848 0.0475 +13311TIP3 OH295324 11.071 3.655 11.786 0.1162 0.5275 -0.5012 +13311TIP3 H195325 11.110 3.657 11.698 1.4385 -2.7427 -0.1095 +13311TIP3 H295326 10.996 3.596 11.778 -0.7960 1.5260 0.2696 +13312TIP3 OH295327 10.217 9.826 14.711 -0.1549 0.3348 0.1660 +13312TIP3 H195328 10.224 9.763 14.640 0.1948 0.6082 -0.0448 +13312TIP3 H295329 10.151 9.789 14.770 -1.2631 0.6185 -0.8490 +13313TIP3 OH295330 5.448 2.865 13.093 -0.1104 0.0346 0.7239 +13313TIP3 H195331 5.521 2.915 13.056 -0.7314 0.9532 0.6873 +13313TIP3 H295332 5.489 2.790 13.135 0.8692 0.5955 0.8086 +13314TIP3 OH295333 6.509 11.366 15.573 0.2532 0.3233 -0.2111 +13314TIP3 H195334 6.416 11.387 15.563 0.2014 -0.2309 -0.9178 +13314TIP3 H295335 6.510 11.276 15.608 0.5325 -0.1897 -1.4933 +13315TIP3 OH295336 6.081 0.443 9.888 -0.2470 -0.1575 -0.5816 +13315TIP3 H195337 6.136 0.366 9.903 -0.0050 0.4202 1.8947 +13315TIP3 H295338 6.012 0.412 9.829 1.5422 -1.4165 -2.1701 +13316TIP3 OH295339 5.199 10.168 11.421 0.4884 -0.3917 -0.4621 +13316TIP3 H195340 5.251 10.239 11.459 0.7326 -0.6643 -0.2874 +13316TIP3 H295341 5.159 10.207 11.342 -0.5646 0.3887 0.4136 +13317TIP3 OH295342 2.387 10.470 15.604 0.0818 -0.1242 0.2862 +13317TIP3 H195343 2.366 10.398 15.545 -0.7581 1.3295 -1.3068 +13317TIP3 H295344 2.447 10.433 15.668 0.6773 -1.9203 -1.2268 +13318TIP3 OH295345 1.834 8.745 15.920 0.4948 -0.6049 0.4080 +13318TIP3 H195346 1.797 8.689 15.989 0.1103 0.8417 1.4110 +13318TIP3 H295347 1.758 8.771 15.868 0.7435 -1.4246 -0.3935 +13319TIP3 OH295348 9.394 11.098 12.196 -0.4533 0.2315 0.4144 +13319TIP3 H195349 9.350 11.111 12.280 0.1207 2.5736 0.4414 +13319TIP3 H295350 9.324 11.076 12.135 -1.4672 2.0810 0.8309 +13320TIP3 OH295351 10.700 3.302 9.986 0.3115 0.1488 -0.3323 +13320TIP3 H195352 10.633 3.285 10.051 -0.0551 -1.6567 -1.1342 +13320TIP3 H295353 10.782 3.278 10.029 -0.0728 -2.6129 -0.9862 +13321TIP3 OH295354 10.848 6.607 11.412 0.4045 0.3995 -0.2339 +13321TIP3 H195355 10.910 6.602 11.339 -0.4233 0.7822 -0.9877 +13321TIP3 H295356 10.862 6.526 11.461 -0.4315 -0.8699 -1.9894 +13322TIP3 OH295357 10.095 9.212 10.688 -0.3730 -0.3717 -0.5404 +13322TIP3 H195358 10.012 9.259 10.680 0.5875 1.2627 -1.3076 +13322TIP3 H295359 10.070 9.126 10.723 -2.2179 0.6123 0.7432 +13323TIP3 OH295360 10.952 7.849 11.338 -0.3288 -0.3016 -0.4912 +13323TIP3 H195361 11.001 7.922 11.302 -0.0856 0.6045 1.5560 +13323TIP3 H295362 11.000 7.823 11.417 -0.6063 -2.4634 -0.9470 +13324TIP3 OH295363 6.853 1.937 16.210 -0.3739 -0.3540 0.3944 +13324TIP3 H195364 6.799 1.920 16.287 -1.3452 -0.8775 -0.3876 +13324TIP3 H295365 6.798 1.991 16.154 0.0957 -0.5002 -0.2105 +13325TIP3 OH295366 9.516 6.910 8.427 -0.1109 0.4958 0.0822 +13325TIP3 H195367 9.451 6.840 8.437 0.2781 -0.1927 -1.7852 +13325TIP3 H295368 9.556 6.894 8.341 1.9535 1.3960 0.8145 +13326TIP3 OH295369 9.555 0.454 8.323 -0.4497 -0.0846 -0.3008 +13326TIP3 H195370 9.568 0.541 8.360 0.5804 -0.0097 -0.7985 +13326TIP3 H295371 9.641 0.430 8.289 -0.5112 -1.6635 0.5901 +13327TIP3 OH295372 4.716 5.021 9.052 0.6500 0.6444 0.2046 +13327TIP3 H195373 4.758 5.104 9.073 2.3113 -0.1630 0.2262 +13327TIP3 H295374 4.748 4.999 8.964 -1.2017 0.8788 -0.5780 +13328TIP3 OH295375 7.562 9.410 11.339 -0.1078 -0.0481 0.4941 +13328TIP3 H195376 7.626 9.468 11.381 -0.4115 -0.8618 2.1238 +13328TIP3 H295377 7.483 9.419 11.392 -1.0025 0.0424 -0.8113 +13329TIP3 OH295378 7.245 4.844 11.338 -0.6989 -0.3607 0.2183 +13329TIP3 H195379 7.207 4.767 11.295 -0.9745 -0.9585 1.4690 +13329TIP3 H295380 7.338 4.825 11.343 -0.7393 -0.5318 0.3484 +13330TIP3 OH295381 8.435 5.975 10.891 -0.5802 0.0462 -0.3113 +13330TIP3 H195382 8.453 5.999 10.800 -0.5759 -1.5384 -0.7519 +13330TIP3 H295383 8.483 6.040 10.942 0.8006 -0.0297 -1.4398 +13331TIP3 OH295384 3.906 2.373 9.699 0.3207 -0.4129 0.5482 +13331TIP3 H195385 3.982 2.343 9.750 1.2892 1.7711 0.5388 +13331TIP3 H295386 3.831 2.353 9.753 1.3236 1.9616 3.0481 +13332TIP3 OH295387 3.632 10.695 11.825 0.0409 0.2019 0.4318 +13332TIP3 H195388 3.550 10.675 11.780 0.2703 -1.1721 0.5752 +13332TIP3 H295389 3.696 10.707 11.754 0.1077 -0.5901 0.3518 +13333TIP3 OH295390 3.927 0.764 13.777 -0.2470 -0.0463 -0.3792 +13333TIP3 H195391 3.842 0.723 13.766 -0.4277 0.7027 -2.0779 +13333TIP3 H295392 3.908 0.856 13.795 0.1997 -0.1183 0.5531 +13334TIP3 OH295393 6.951 9.011 11.311 0.1190 0.2511 -0.3990 +13334TIP3 H195394 6.863 9.022 11.276 -0.0391 -2.6505 -1.0995 +13334TIP3 H295395 6.996 8.955 11.247 1.3802 -1.1193 1.5766 +13335TIP3 OH295396 7.713 7.831 11.399 -0.2693 -0.5037 -0.3815 +13335TIP3 H195397 7.666 7.900 11.352 -1.2367 -1.8938 -1.5489 +13335TIP3 H295398 7.696 7.849 11.491 1.8445 2.4085 -0.4489 +13336TIP3 OH295399 3.005 5.742 8.622 -0.2177 -0.0122 0.0068 +13336TIP3 H195400 3.011 5.690 8.702 0.7150 0.5019 0.2828 +13336TIP3 H295401 3.095 5.754 8.593 -0.6027 -1.6080 -2.0869 +13337TIP3 OH295402 6.211 1.330 10.387 -0.3262 0.1963 0.2264 +13337TIP3 H195403 6.156 1.253 10.402 0.1783 -0.5552 -1.4400 +13337TIP3 H295404 6.154 1.391 10.341 -0.2599 0.0954 0.0046 +13338TIP3 OH295405 2.500 9.925 10.013 0.1371 -0.3458 0.5469 +13338TIP3 H195406 2.431 9.902 9.952 -0.7685 -0.6654 1.6633 +13338TIP3 H295407 2.508 10.020 10.006 0.4480 -0.4303 -0.4596 +13339TIP3 OH295408 5.364 10.103 7.885 0.1871 -0.1214 0.2735 +13339TIP3 H195409 5.354 10.189 7.844 -2.4099 -0.5097 -0.0360 +13339TIP3 H295410 5.428 10.058 7.829 0.6926 1.1723 -0.2404 +13340TIP3 OH295411 5.534 1.973 10.655 0.1859 0.3214 -0.1631 +13340TIP3 H195412 5.616 1.923 10.653 0.2104 0.3673 -0.3019 +13340TIP3 H295413 5.542 2.029 10.732 -0.0620 -0.2638 0.2960 +13341TIP3 OH295414 2.461 0.363 9.680 0.0468 -0.0041 0.7874 +13341TIP3 H195415 2.417 0.280 9.660 0.4625 -0.4545 1.6956 +13341TIP3 H295416 2.542 0.338 9.723 1.0057 0.8425 -0.4615 +13342TIP3 OH295417 2.752 5.212 8.742 0.1800 -0.3459 -0.1094 +13342TIP3 H195418 2.817 5.243 8.805 -0.7038 1.0590 0.1469 +13342TIP3 H295419 2.796 5.218 8.657 0.9644 -1.0911 0.2322 +13343TIP3 OH295420 4.247 0.629 10.123 -0.0958 0.1644 -0.2076 +13343TIP3 H195421 4.175 0.583 10.079 -1.2945 2.0215 -0.2959 +13343TIP3 H295422 4.216 0.643 10.212 1.0119 -0.7531 0.3476 +13344TIP3 OH295423 4.549 10.098 10.334 -0.6577 -0.2196 -0.2990 +13344TIP3 H195424 4.637 10.095 10.371 0.2112 1.8847 -2.0230 +13344TIP3 H295425 4.491 10.094 10.410 0.9969 1.8679 1.1929 +13345TIP3 OH295426 5.309 7.457 7.594 -0.2726 0.5312 -0.1808 +13345TIP3 H195427 5.329 7.457 7.501 0.2957 -2.7648 -0.1741 +13345TIP3 H295428 5.395 7.452 7.637 -0.5975 -0.4195 0.3885 +13346TIP3 OH295429 9.946 8.149 10.089 0.6161 -0.6069 0.2887 +13346TIP3 H195430 9.968 8.155 10.182 0.7723 0.0716 0.2168 +13346TIP3 H295431 10.020 8.102 10.050 -1.2002 -4.5381 1.0707 +13347TIP3 OH295432 6.479 7.583 11.709 -0.0268 -0.3580 0.5969 +13347TIP3 H195433 6.484 7.522 11.783 0.8271 0.3650 1.1625 +13347TIP3 H295434 6.567 7.621 11.704 -0.0155 -0.5312 -0.9300 +13348TIP3 OH295435 8.555 3.141 8.640 0.0691 -0.3792 0.7228 +13348TIP3 H195436 8.605 3.109 8.715 -0.3573 -0.8580 0.8089 +13348TIP3 H295437 8.606 3.115 8.564 0.9447 0.8670 0.8605 +13349TIP3 OH295438 3.074 7.824 14.133 0.0177 -0.0338 0.2241 +13349TIP3 H195439 3.002 7.804 14.074 -0.5514 1.2018 0.4839 +13349TIP3 H295440 3.051 7.780 14.215 -1.6496 2.2057 1.0620 +13350TIP3 OH295441 7.639 10.939 11.143 -0.3805 0.2492 0.4653 +13350TIP3 H195442 7.613 11.029 11.122 -0.5225 0.2641 0.7093 +13350TIP3 H295443 7.729 10.948 11.175 -0.8235 0.4659 1.7056 +13351TIP3 OH295444 4.143 11.027 10.594 -0.3244 0.2670 -0.1285 +13351TIP3 H195445 4.156 10.935 10.617 -0.8006 0.3047 0.2964 +13351TIP3 H295446 4.108 11.023 10.504 1.6692 0.1310 -0.9554 +13352TIP3 OH295447 4.667 8.602 5.774 0.0280 -0.3597 -0.2571 +13352TIP3 H195448 4.709 8.648 5.847 0.2094 1.3209 -1.3662 +13352TIP3 H295449 4.691 8.653 5.697 -0.8569 -1.6166 -1.4024 +13353TIP3 OH295450 2.449 6.236 14.172 0.3698 -0.2090 -0.1524 +13353TIP3 H195451 2.367 6.225 14.221 -0.0926 -0.2250 -0.9245 +13353TIP3 H295452 2.430 6.302 14.105 1.4330 0.9579 0.6299 +13354TIP3 OH295453 9.556 4.187 13.370 0.2309 0.1291 0.0610 +13354TIP3 H195454 9.529 4.173 13.279 -0.7647 -0.0692 0.3742 +13354TIP3 H295455 9.488 4.145 13.422 1.7705 -1.4427 0.8978 +13355TIP3 OH295456 2.340 6.065 8.881 -0.1951 -0.0668 0.0823 +13355TIP3 H195457 2.343 6.156 8.908 1.4687 -0.1819 0.3828 +13355TIP3 H295458 2.339 6.069 8.785 -2.1575 0.2748 0.0907 +13356TIP3 OH295459 10.771 7.608 10.096 0.0703 -0.6467 0.2606 +13356TIP3 H195460 10.745 7.549 10.167 -1.8378 -0.5692 -0.3166 +13356TIP3 H295461 10.860 7.581 10.073 0.1088 -1.7228 1.5948 +13357TIP3 OH295462 3.282 6.872 13.443 -0.2953 0.1431 0.1271 +13357TIP3 H195463 3.189 6.866 13.421 -0.4698 0.8838 0.6325 +13357TIP3 H295464 3.288 6.946 13.503 1.0667 2.2111 -2.3267 +13358TIP3 OH295465 0.208 10.842 10.715 0.3110 -0.0162 0.6993 +13358TIP3 H195466 0.284 10.894 10.741 1.0082 -0.1581 -0.8988 +13358TIP3 H295467 0.133 10.885 10.756 0.9615 1.7393 0.1175 +13359TIP3 OH295468 6.255 6.265 11.666 0.0401 0.2891 0.0327 +13359TIP3 H195469 6.263 6.173 11.690 -0.5032 0.1257 -0.4019 +13359TIP3 H295470 6.336 6.284 11.618 -1.0119 -0.7306 -2.3156 +13360TIP3 OH295471 8.207 4.346 10.464 0.3792 0.6205 -0.3601 +13360TIP3 H195472 8.299 4.326 10.475 -0.0716 -1.5984 -0.1878 +13360TIP3 H295473 8.177 4.286 10.396 -1.5361 -0.7554 1.5904 +13361TIP3 OH295474 9.860 3.147 14.243 0.1027 -0.3491 0.5436 +13361TIP3 H195475 9.845 3.173 14.334 -0.7935 -0.0511 0.3264 +13361TIP3 H295476 9.787 3.187 14.195 0.0597 -1.2576 -0.1659 +13362TIP3 OH295477 10.111 5.434 9.983 -0.2589 -0.4955 0.1767 +13362TIP3 H195478 10.080 5.492 9.914 0.7714 -0.4929 -0.3049 +13362TIP3 H295479 10.180 5.382 9.942 -0.0395 -0.9160 1.0406 +13363TIP3 OH295480 3.234 0.352 14.095 -0.3453 0.3301 -0.1949 +13363TIP3 H195481 3.266 0.330 14.008 0.8301 0.6252 0.1439 +13363TIP3 H295482 3.170 0.422 14.080 -1.3969 -0.7513 -0.9447 +13364TIP3 OH295483 5.991 8.826 11.442 -0.0159 0.1600 0.4315 +13364TIP3 H195484 5.908 8.874 11.447 -1.6447 -2.3959 -0.0137 +13364TIP3 H295485 6.017 8.815 11.533 -1.0963 -0.4462 0.6895 +13365TIP3 OH295486 8.744 4.348 14.771 0.0711 -0.0279 -0.2511 +13365TIP3 H195487 8.823 4.337 14.823 0.0800 0.4010 -0.1726 +13365TIP3 H295488 8.677 4.297 14.817 0.0739 0.3610 0.1909 +13366TIP3 OH295489 8.472 11.183 9.819 0.3949 0.1921 -0.1525 +13366TIP3 H195490 8.379 11.205 9.817 0.0289 -1.2303 0.2279 +13366TIP3 H295491 8.475 11.090 9.842 1.8691 -0.0744 -1.2219 +13367TIP3 OH295492 10.895 10.512 14.276 -0.0143 0.0393 -0.0714 +13367TIP3 H195493 10.965 10.555 14.227 1.9639 -1.9011 0.9359 +13367TIP3 H295494 10.832 10.485 14.208 -0.3563 2.6065 -0.9014 +13368TIP3 OH295495 2.756 1.481 15.736 0.1098 -0.4506 -0.2964 +13368TIP3 H195496 2.776 1.390 15.714 0.9142 -0.7835 1.6037 +13368TIP3 H295497 2.839 1.527 15.727 0.2091 -0.3772 0.8249 +13369TIP3 OH295498 9.538 9.403 10.299 -0.4375 0.5011 0.2341 +13369TIP3 H195499 9.594 9.476 10.271 -0.9097 0.5140 -0.7224 +13369TIP3 H295500 9.451 9.426 10.267 -0.1433 -1.6867 -2.4522 +13370TIP3 OH295501 11.243 2.201 14.035 0.4284 0.3484 -0.2623 +13370TIP3 H195502 11.315 2.149 14.071 0.6848 -0.1983 -1.5122 +13370TIP3 H295503 11.180 2.207 14.106 0.4164 -1.6373 -0.0475 +13371TIP3 OH295504 9.129 9.390 11.917 -0.6690 0.4564 -0.0651 +13371TIP3 H195505 9.092 9.443 11.987 -0.8265 0.8382 -0.4321 +13371TIP3 H295506 9.182 9.324 11.962 -0.3576 1.0097 0.3888 +13372TIP3 OH295507 10.711 9.691 8.496 -0.2847 -0.6773 -0.1363 +13372TIP3 H195508 10.802 9.668 8.513 -0.5290 -0.3498 1.8568 +13372TIP3 H295509 10.713 9.742 8.415 1.1889 -1.3429 -0.5447 +13373TIP3 OH295510 8.273 1.234 15.764 -0.5229 0.3995 -0.4832 +13373TIP3 H195511 8.344 1.179 15.798 -0.0325 1.8149 0.9183 +13373TIP3 H295512 8.193 1.183 15.781 -0.0403 -0.1324 0.2608 +13374TIP3 OH295513 8.608 1.223 11.611 0.3451 0.0378 -0.4069 +13374TIP3 H195514 8.515 1.244 11.616 0.7927 1.8489 1.2826 +13374TIP3 H295515 8.624 1.206 11.518 -1.0791 2.7467 -1.2436 +13375TIP3 OH295516 8.986 11.697 11.387 0.9725 0.7395 -0.3374 +13375TIP3 H195517 8.974 11.746 11.468 0.7442 -0.4731 0.3945 +13375TIP3 H295518 8.966 11.606 11.411 0.4834 0.4188 -1.8530 +13376TIP3 OH295519 9.516 0.643 14.445 -0.8785 -0.1985 0.7320 +13376TIP3 H195520 9.494 0.550 14.451 0.5723 -0.5274 1.4654 +13376TIP3 H295521 9.568 0.660 14.523 -1.4153 1.3292 0.7787 +13377TIP3 OH295522 5.119 6.531 8.085 0.0117 -0.1307 -0.1654 +13377TIP3 H195523 5.079 6.614 8.111 -0.1059 0.2855 -1.5899 +13377TIP3 H295524 5.212 6.540 8.110 -0.4467 -0.5926 1.9528 +13378TIP3 OH295525 6.944 2.348 14.189 -0.4221 -0.7259 -0.5126 +13378TIP3 H195526 7.028 2.358 14.234 -0.3730 0.3796 -0.8329 +13378TIP3 H295527 6.952 2.266 14.141 0.3205 -0.8275 -0.2237 +13379TIP3 OH295528 4.982 10.697 7.838 0.0164 0.6603 0.3887 +13379TIP3 H195529 5.071 10.664 7.848 -0.0321 0.3522 -0.1292 +13379TIP3 H295530 4.978 10.774 7.895 0.5254 0.5110 0.6307 +13380TIP3 OH295531 9.737 7.512 7.666 -0.0494 0.4778 0.2787 +13380TIP3 H195532 9.786 7.440 7.704 0.0131 -0.6806 -1.8549 +13380TIP3 H295533 9.791 7.541 7.592 -1.2955 0.9662 -0.4740 +13381TIP3 OH295534 4.057 5.928 12.122 0.6736 -0.3233 -0.1990 +13381TIP3 H195535 4.088 5.876 12.196 1.2479 2.0451 1.3431 +13381TIP3 H295536 3.983 5.878 12.087 0.4808 -1.6276 1.8782 +13382TIP3 OH295537 8.442 3.689 11.819 0.1810 0.0876 0.1848 +13382TIP3 H195538 8.471 3.780 11.820 -0.4563 0.3181 -0.8296 +13382TIP3 H295539 8.420 3.672 11.727 1.5262 -1.4930 0.0935 +13383TIP3 OH295540 3.050 8.939 15.216 -0.4029 0.5404 0.4178 +13383TIP3 H195541 3.092 8.896 15.290 0.1632 0.8823 0.3000 +13383TIP3 H295542 2.995 8.871 15.177 0.7877 -0.2104 -0.0089 +13384TIP3 OH295543 7.366 1.854 10.793 -0.3391 -0.0990 0.0352 +13384TIP3 H195544 7.397 1.943 10.778 0.8863 0.3694 4.0980 +13384TIP3 H295545 7.271 1.860 10.785 -0.2016 1.2401 -0.9986 +13385TIP3 OH295546 2.715 6.703 9.679 0.7550 0.3154 -0.6728 +13385TIP3 H195547 2.644 6.739 9.625 -1.8559 -0.7445 1.8189 +13385TIP3 H295548 2.754 6.780 9.720 0.3584 0.8503 -1.2643 +13386TIP3 OH295549 5.483 3.202 14.569 -0.2530 0.6611 -0.1986 +13386TIP3 H195550 5.503 3.238 14.655 -0.2620 0.7199 -0.2211 +13386TIP3 H295551 5.566 3.204 14.522 0.0788 -0.7132 0.2893 +13387TIP3 OH295552 9.372 0.102 9.376 0.1955 0.7021 -0.3602 +13387TIP3 H195553 9.443 0.143 9.425 0.4233 1.4950 -1.3354 +13387TIP3 H295554 9.410 0.020 9.344 0.3612 0.6709 -0.0945 +13388TIP3 OH295555 7.788 0.861 7.669 0.5177 -0.6025 -0.3409 +13388TIP3 H195556 7.872 0.908 7.668 0.0804 0.2934 -2.9608 +13388TIP3 H295557 7.792 0.803 7.593 -0.2221 -2.5529 1.0429 +13389TIP3 OH295558 8.205 10.451 11.100 0.4272 -0.3158 -0.2847 +13389TIP3 H195559 8.159 10.370 11.078 -2.4759 1.2689 -0.5662 +13389TIP3 H295560 8.185 10.510 11.028 1.2020 1.1391 0.6451 +13390TIP3 OH295561 5.385 1.852 15.475 0.2065 -0.0438 -0.5166 +13390TIP3 H195562 5.320 1.802 15.525 1.2181 -1.5444 -0.6528 +13390TIP3 H295563 5.451 1.876 15.540 0.4344 -0.1070 -0.7281 +13391TIP3 OH295564 4.825 2.007 10.358 -0.3751 0.1260 -0.6210 +13391TIP3 H195565 4.771 2.084 10.372 -1.8422 -0.4137 -2.8398 +13391TIP3 H295566 4.915 2.040 10.356 -0.8655 1.5407 -0.2266 +13392TIP3 OH295567 5.935 10.225 12.962 -1.0503 -0.5386 -0.1670 +13392TIP3 H195568 5.854 10.253 12.919 -1.0452 -2.1325 -1.3184 +13392TIP3 H295569 5.981 10.174 12.896 -0.3565 -1.8912 1.2735 +13393TIP3 OH295570 0.345 1.585 8.406 0.0210 0.2501 0.5446 +13393TIP3 H195571 0.437 1.584 8.381 -0.2410 2.2509 -0.7510 +13393TIP3 H295572 0.346 1.576 8.501 1.6917 1.6648 0.7206 +13394TIP3 OH295573 7.339 3.090 8.812 -0.0295 -0.1809 0.0552 +13394TIP3 H195574 7.291 3.025 8.863 -1.6759 0.5702 -0.4734 +13394TIP3 H295575 7.344 3.054 8.724 1.7319 -0.9192 0.4147 +13395TIP3 OH295576 8.611 5.850 12.772 0.3756 0.4654 -0.0530 +13395TIP3 H195577 8.682 5.818 12.828 -0.4087 -0.3425 0.5183 +13395TIP3 H295578 8.562 5.771 12.748 -0.3673 1.0141 -0.3747 +13396TIP3 OH295579 6.094 7.609 8.460 -0.0936 0.1503 0.2676 +13396TIP3 H195580 6.160 7.541 8.448 1.2996 1.4710 0.0368 +13396TIP3 H295581 6.078 7.643 8.372 -1.9221 -0.8561 0.1703 +13397TIP3 OH295582 11.673 1.115 11.714 -0.5936 0.7735 0.3909 +13397TIP3 H195583 11.721 1.045 11.758 -2.1807 -0.9294 -0.4599 +13397TIP3 H295584 11.589 1.119 11.760 -1.1750 0.9341 -0.6561 +13398TIP3 OH295585 2.906 5.243 12.339 0.1953 -0.1292 0.2369 +13398TIP3 H195586 2.815 5.231 12.311 -0.1234 -0.4317 1.3453 +13398TIP3 H295587 2.902 5.310 12.408 0.8862 0.2558 -0.0868 +13399TIP3 OH295588 9.877 8.459 9.673 0.3193 -0.6459 -0.2676 +13399TIP3 H195589 9.931 8.392 9.713 1.0644 -0.3560 -0.7670 +13399TIP3 H295590 9.792 8.451 9.716 1.2218 -0.0285 1.7148 +13400TIP3 OH295591 1.396 4.802 8.155 0.0870 0.4005 -0.6299 +13400TIP3 H195592 1.453 4.860 8.104 2.1415 0.0431 1.1227 +13400TIP3 H295593 1.409 4.830 8.246 -0.4047 -1.5185 0.0672 +13401TIP3 OH295594 9.154 3.863 14.470 -0.2384 -0.9571 0.0584 +13401TIP3 H195595 9.069 3.820 14.466 -1.3442 1.1516 -0.8267 +13401TIP3 H295596 9.185 3.848 14.559 -2.2619 -0.4649 0.8937 +13402TIP3 OH295597 8.071 10.987 10.292 0.2328 -0.3021 -0.2365 +13402TIP3 H195598 7.983 10.952 10.310 0.2956 -0.0127 0.6837 +13402TIP3 H295599 8.055 11.064 10.237 -0.2958 1.0556 1.6969 +13403TIP3 OH295600 2.019 9.993 10.532 -0.3003 -0.0090 0.1853 +13403TIP3 H195601 1.973 9.968 10.452 0.9139 -0.7493 -0.3059 +13403TIP3 H295602 2.057 10.078 10.512 0.1141 -0.2535 -0.0844 +13404TIP3 OH295603 5.877 11.608 17.314 -0.6531 -0.0798 0.0557 +13404TIP3 H195604 5.804 11.655 17.274 -2.4691 -1.6479 1.3598 +13404TIP3 H295605 5.929 11.577 17.239 -1.6023 0.6002 -0.9225 +13405TIP3 OH295606 0.733 4.783 10.800 -0.4069 -0.1794 0.6846 +13405TIP3 H195607 0.782 4.863 10.821 2.2165 -1.6073 0.4167 +13405TIP3 H295608 0.687 4.804 10.719 2.7851 0.1941 -1.2277 +13406TIP3 OH295609 8.050 10.014 8.909 0.1132 0.0959 0.1561 +13406TIP3 H195610 8.025 10.106 8.902 -0.2104 -0.0943 -1.7123 +13406TIP3 H295611 8.082 10.004 8.999 -1.0303 1.7195 0.7767 +13407TIP3 OH295612 2.472 8.748 7.852 -0.2352 -0.1835 -0.5468 +13407TIP3 H195613 2.518 8.831 7.864 2.3744 -1.8152 1.9613 +13407TIP3 H295614 2.534 8.692 7.805 -0.5641 -1.6687 0.6784 +13408TIP3 OH295615 0.908 2.814 8.180 0.3037 0.1727 -0.4312 +13408TIP3 H195616 0.967 2.889 8.173 1.2918 -0.6424 -1.1793 +13408TIP3 H295617 0.956 2.742 8.139 0.3425 -1.4429 2.2476 +13409TIP3 OH295618 8.858 8.509 8.992 0.0224 0.2095 0.6421 +13409TIP3 H195619 8.842 8.450 9.065 -1.0299 0.1722 0.4001 +13409TIP3 H295620 8.856 8.597 9.031 0.5686 0.1425 0.8320 +13410TIP3 OH295621 5.305 5.887 8.152 -0.4803 -0.5448 -0.3398 +13410TIP3 H195622 5.343 5.814 8.201 -3.2971 -1.4538 0.6982 +13410TIP3 H295623 5.278 5.848 8.069 -1.3382 -0.5383 -0.0719 +13411TIP3 OH295624 5.686 0.395 15.671 -0.1122 0.3010 0.2245 +13411TIP3 H195625 5.744 0.320 15.680 0.0928 0.4655 0.2774 +13411TIP3 H295626 5.737 0.469 15.704 -1.0612 0.1262 2.1665 +13412TIP3 OH295627 9.987 11.121 12.482 -0.1054 -0.3357 -0.3382 +13412TIP3 H195628 9.983 11.055 12.551 -1.7990 1.3843 1.3156 +13412TIP3 H295629 9.927 11.087 12.415 0.7705 -1.5171 -0.5684 +13413TIP3 OH295630 1.937 9.758 13.194 -0.4047 0.1744 -0.5622 +13413TIP3 H195631 1.970 9.835 13.148 -1.9983 -0.0647 -2.1885 +13413TIP3 H295632 1.997 9.688 13.169 -0.0776 0.4675 -0.6184 +13414TIP3 OH295633 8.631 9.755 16.333 -0.2562 0.7596 0.3753 +13414TIP3 H195634 8.687 9.682 16.308 -0.9301 0.7636 -1.2758 +13414TIP3 H295635 8.685 9.833 16.320 0.4646 0.6067 2.1409 +13415TIP3 OH295636 10.421 1.958 9.109 -0.1728 0.2732 -1.1392 +13415TIP3 H195637 10.464 1.917 9.183 -1.2197 2.5338 0.8866 +13415TIP3 H295638 10.341 1.997 9.146 -0.1670 2.4999 -3.1666 +13416TIP3 OH295639 0.707 2.963 11.340 -0.1859 0.5247 0.2405 +13416TIP3 H195640 0.796 2.943 11.311 -0.0415 1.1615 0.2350 +13416TIP3 H295641 0.666 2.877 11.351 0.4512 0.2211 0.3192 +13417TIP3 OH295642 10.480 7.147 13.552 -0.1552 0.7375 0.5002 +13417TIP3 H195643 10.573 7.127 13.557 -0.4799 -0.4443 2.8555 +13417TIP3 H295644 10.455 7.122 13.463 1.8478 1.5953 -0.3626 +13418TIP3 OH295645 9.568 6.723 14.033 0.5159 -0.1452 -0.7479 +13418TIP3 H195646 9.620 6.792 13.990 -1.3005 1.7397 -0.0735 +13418TIP3 H295647 9.576 6.648 13.974 0.3947 1.4807 -3.0005 +13419TIP3 OH295648 10.708 3.782 10.204 -0.2319 0.5260 -0.1047 +13419TIP3 H195649 10.691 3.788 10.110 -0.2499 1.2054 -0.0677 +13419TIP3 H295650 10.803 3.788 10.212 0.1679 -3.1999 -0.3072 +13420TIP3 OH295651 2.529 1.839 11.236 -0.3098 0.1002 0.3234 +13420TIP3 H195652 2.497 1.788 11.160 0.1257 2.7759 -1.8037 +13420TIP3 H295653 2.461 1.827 11.302 -1.0805 -1.7697 -0.6978 +13421TIP3 OH295654 11.254 9.021 8.568 0.3950 0.6192 0.1346 +13421TIP3 H195655 11.189 8.952 8.559 1.3142 -0.2808 0.2491 +13421TIP3 H295656 11.321 9.001 8.503 1.1731 0.8134 0.8504 +13422TIP3 OH295657 11.065 0.381 13.297 -0.0240 -0.2397 -0.2846 +13422TIP3 H195658 11.064 0.320 13.371 -1.8496 -1.4203 -1.2086 +13422TIP3 H295659 11.115 0.336 13.229 -0.3792 -0.2063 -0.5734 +13423TIP3 OH295660 6.703 2.073 14.639 0.0739 -0.3494 -0.2778 +13423TIP3 H195661 6.642 2.139 14.607 -0.8579 0.5869 3.0123 +13423TIP3 H295662 6.774 2.122 14.679 0.7289 -1.3760 -0.1373 +13424TIP3 OH295663 1.753 11.127 14.471 -0.0397 0.1857 -0.2464 +13424TIP3 H195664 1.745 11.103 14.378 -1.5010 1.3757 -0.4725 +13424TIP3 H295665 1.820 11.196 14.472 0.5645 -0.3853 -0.2786 +13425TIP3 OH295666 0.157 4.348 10.399 -0.1294 -0.0312 0.3638 +13425TIP3 H195667 0.253 4.340 10.395 0.0719 1.8231 0.2823 +13425TIP3 H295668 0.134 4.311 10.484 0.5236 -1.4787 -0.0651 +13426TIP3 OH295669 11.080 9.134 14.212 0.1277 -0.4010 0.5529 +13426TIP3 H195670 11.159 9.089 14.244 2.0527 1.2640 -1.5234 +13426TIP3 H295671 11.111 9.222 14.189 -1.6373 -0.5902 -3.1436 +13427TIP3 OH295672 5.860 11.571 10.091 -0.1676 -0.0307 0.4059 +13427TIP3 H195673 5.954 11.563 10.076 -0.4424 0.1076 -1.6068 +13427TIP3 H295674 5.824 11.485 10.068 -0.7475 0.5372 -0.9324 +13428TIP3 OH295675 4.253 3.578 14.296 -0.6198 -0.0503 0.0212 +13428TIP3 H195676 4.293 3.583 14.210 0.6471 -0.1419 0.5789 +13428TIP3 H295677 4.327 3.578 14.357 -1.4481 -1.0852 1.0673 +13429TIP3 OH295678 5.095 9.872 11.188 -0.2654 -0.1041 0.0738 +13429TIP3 H195679 5.105 9.791 11.239 -1.9460 -1.8051 -2.0783 +13429TIP3 H295680 5.180 9.916 11.194 0.7311 -2.0671 1.2565 +13430TIP3 OH295681 11.341 6.530 14.626 -0.1192 -0.6905 0.1198 +13430TIP3 H195682 11.268 6.490 14.673 -0.4619 0.5038 0.6493 +13430TIP3 H295683 11.318 6.623 14.621 1.4046 -0.2712 0.3835 +13431TIP3 OH295684 3.093 9.749 15.165 0.4365 -0.3257 0.1211 +13431TIP3 H195685 3.119 9.824 15.111 -0.1401 -0.0890 0.1619 +13431TIP3 H295686 3.097 9.674 15.105 -1.9142 0.1906 -0.7790 +13432TIP3 OH295687 7.516 10.232 10.859 -0.1726 -0.3342 -0.4948 +13432TIP3 H195688 7.530 10.324 10.838 -0.0720 -0.7808 -2.5128 +13432TIP3 H295689 7.534 10.226 10.953 0.4996 1.5628 -0.4681 +13433TIP3 OH295690 10.609 8.851 11.288 0.1014 0.3241 0.2255 +13433TIP3 H195691 10.621 8.758 11.305 -1.8567 -0.1389 -0.6338 +13433TIP3 H295692 10.645 8.864 11.200 -0.4625 0.1669 -0.0324 +13434TIP3 OH295693 5.157 7.097 14.773 0.0906 -0.2796 0.4925 +13434TIP3 H195694 5.200 7.044 14.840 -1.1236 -1.2713 0.5368 +13434TIP3 H295695 5.161 7.043 14.694 -0.5902 -0.1718 0.3762 +13435TIP3 OH295696 4.480 3.295 8.017 0.0876 0.4310 -0.2252 +13435TIP3 H195697 4.403 3.330 7.972 0.1529 -2.1172 -2.6192 +13435TIP3 H295698 4.551 3.303 7.953 0.7090 -1.3662 0.1715 +13436TIP3 OH295699 1.223 3.127 14.744 -0.1830 -0.2494 -0.2598 +13436TIP3 H195700 1.159 3.142 14.814 0.9399 0.7863 0.5896 +13436TIP3 H295701 1.290 3.072 14.785 0.4475 0.3087 -0.5293 +13437TIP3 OH295702 8.720 0.544 15.666 -0.0056 0.0447 -0.2026 +13437TIP3 H195703 8.763 0.606 15.607 -0.3818 -0.2246 -0.7726 +13437TIP3 H295704 8.728 0.459 15.622 -0.4027 -0.1398 0.0732 +13438TIP3 OH295705 4.285 6.738 9.199 0.0594 0.5326 -0.0925 +13438TIP3 H195706 4.241 6.658 9.169 -1.0644 0.5831 1.3177 +13438TIP3 H295707 4.298 6.789 9.120 -1.4336 0.0066 -0.7177 +13439TIP3 OH295708 10.219 8.369 14.402 -0.1596 0.2306 -0.2162 +13439TIP3 H195709 10.190 8.325 14.323 2.9428 -0.0396 -1.3064 +13439TIP3 H295710 10.185 8.458 14.393 0.4075 0.3021 -2.0453 +13440TIP3 OH295711 3.881 7.884 9.398 -0.0978 -0.9863 -0.3316 +13440TIP3 H195712 3.906 7.958 9.341 -0.1349 -1.0051 -0.3720 +13440TIP3 H295713 3.811 7.840 9.351 0.2552 -1.3377 -0.5391 +13441TIP3 OH295714 8.849 6.685 14.196 -0.4359 -0.0789 0.1142 +13441TIP3 H195715 8.912 6.722 14.135 -0.0297 1.5861 1.4515 +13441TIP3 H295716 8.764 6.704 14.157 -0.1634 -1.0408 -0.9898 +13442TIP3 OH295717 8.061 5.481 8.571 -0.1342 0.3181 -0.4812 +13442TIP3 H195718 8.041 5.570 8.542 -3.0034 -0.1296 -0.1414 +13442TIP3 H295719 8.042 5.426 8.495 -1.7972 -0.2895 0.3282 +13443TIP3 OH295720 1.639 0.167 14.140 0.3430 0.2118 0.0008 +13443TIP3 H195721 1.611 0.201 14.055 1.4502 -0.0272 -0.4762 +13443TIP3 H295722 1.723 0.211 14.156 0.8217 -0.8008 0.3137 +13444TIP3 OH295723 6.505 2.132 12.055 0.2520 -0.3000 0.0786 +13444TIP3 H195724 6.581 2.102 12.005 0.8020 -0.5937 1.0605 +13444TIP3 H295725 6.493 2.223 12.028 0.1437 -0.6361 -1.0425 +13445TIP3 OH295726 5.874 7.682 10.514 -0.2448 -0.0641 0.1133 +13445TIP3 H195727 5.790 7.689 10.469 -0.7397 0.1720 1.0506 +13445TIP3 H295728 5.875 7.594 10.551 -1.9799 1.2353 3.6706 +13446TIP3 OH295729 6.364 4.856 13.954 0.1351 -1.0906 0.5459 +13446TIP3 H195730 6.353 4.773 14.000 1.7024 -0.1664 2.7822 +13446TIP3 H295731 6.340 4.922 14.018 1.1845 0.2402 -0.3647 +13447TIP3 OH295732 10.262 6.109 12.905 -0.0845 -0.5942 0.0920 +13447TIP3 H195733 10.216 6.184 12.942 0.8980 0.4692 -0.7878 +13447TIP3 H295734 10.204 6.079 12.834 -1.5156 -2.0622 1.7726 +13448TIP3 OH295735 6.281 6.213 9.755 0.3523 0.0316 -0.2644 +13448TIP3 H195736 6.288 6.177 9.843 3.7952 -0.8385 -0.7408 +13448TIP3 H295737 6.187 6.228 9.742 -0.1591 2.8557 4.5026 +13449TIP3 OH295738 9.667 6.291 9.286 -0.5797 0.0094 -0.2609 +13449TIP3 H195739 9.639 6.334 9.367 -2.9768 -1.2914 -0.2849 +13449TIP3 H295740 9.737 6.232 9.313 -0.7763 0.2074 0.7172 +13450TIP3 OH295741 1.149 8.615 12.456 0.3162 -0.4293 -0.5411 +13450TIP3 H195742 1.125 8.611 12.549 -0.0086 -3.5139 -0.6704 +13450TIP3 H295743 1.236 8.654 12.456 -0.6709 1.9691 0.7793 +13451TIP3 OH295744 1.331 2.225 12.584 0.1489 0.1921 0.4164 +13451TIP3 H195745 1.383 2.170 12.527 2.6545 0.7814 1.9800 +13451TIP3 H295746 1.319 2.306 12.536 2.3387 0.7332 0.6750 +13452TIP3 OH295747 7.048 4.777 8.952 -0.4849 -0.0363 -1.0913 +13452TIP3 H195748 7.076 4.780 9.044 -1.5731 1.3215 -0.7658 +13452TIP3 H295749 7.049 4.684 8.930 1.6180 -0.2530 -0.3145 +13453TIP3 OH295750 7.030 6.248 12.183 0.1144 0.1242 0.5845 +13453TIP3 H195751 6.964 6.275 12.119 0.0588 0.8507 0.9414 +13453TIP3 H295752 7.036 6.321 12.243 -1.4812 -1.3951 2.7681 +13454TIP3 OH295753 7.297 10.828 14.485 0.2184 0.7035 0.2056 +13454TIP3 H195754 7.214 10.783 14.469 -0.5785 1.6083 1.5702 +13454TIP3 H295755 7.364 10.762 14.468 -0.7863 -0.1782 -0.4733 +13455TIP3 OH295756 3.297 3.019 14.188 0.3363 -0.6453 0.7809 +13455TIP3 H195757 3.273 2.929 14.170 1.9753 -0.9026 -0.3607 +13455TIP3 H295758 3.385 3.029 14.151 -0.1126 1.6369 0.1153 +13456TIP3 OH295759 0.385 1.818 13.535 -0.3866 -0.1639 0.1373 +13456TIP3 H195760 0.426 1.884 13.590 -0.5574 -0.8265 1.0904 +13456TIP3 H295761 0.311 1.862 13.495 -0.1466 0.3808 0.2870 +13457TIP3 OH295762 9.523 7.541 13.126 0.5141 -0.1276 -0.3046 +13457TIP3 H195763 9.451 7.481 13.143 0.8666 -0.6433 -0.6025 +13457TIP3 H295764 9.507 7.574 13.037 0.7983 -0.4707 -0.4876 +13458TIP3 OH295765 7.758 4.558 15.269 0.6095 0.3418 0.0041 +13458TIP3 H195766 7.808 4.527 15.345 1.4076 1.9297 0.1709 +13458TIP3 H295767 7.778 4.495 15.200 1.4329 -0.0543 0.5808 +13459TIP3 OH295768 4.648 5.152 10.876 -0.4326 0.4762 -0.4356 +13459TIP3 H195769 4.672 5.125 10.965 -0.5893 -0.5310 -0.6831 +13459TIP3 H295770 4.579 5.217 10.889 -1.3522 -0.5812 0.1778 +13460TIP3 OH295771 9.008 1.658 15.239 -0.7593 -0.6648 0.2728 +13460TIP3 H195772 9.086 1.603 15.229 -0.0627 0.6558 -2.3016 +13460TIP3 H295773 8.936 1.597 15.253 0.5099 -1.9898 1.2750 +13461TIP3 OH295774 10.941 1.347 10.703 -0.1580 0.4271 0.5936 +13461TIP3 H195775 10.903 1.434 10.698 -0.6854 0.1577 -0.3883 +13461TIP3 H295776 10.881 1.298 10.761 -1.1849 0.0846 -0.7162 +13462TIP3 OH295777 3.169 11.528 9.331 -0.1381 0.3352 -0.2034 +13462TIP3 H195778 3.137 11.557 9.245 -1.2912 -0.1990 0.0316 +13462TIP3 H295779 3.092 11.491 9.374 0.4766 0.4122 0.9908 +13463TIP3 OH295780 0.943 5.282 12.814 -0.0577 0.3669 0.6118 +13463TIP3 H195781 0.909 5.204 12.771 -0.1831 1.6854 -1.9027 +13463TIP3 H295782 0.898 5.355 12.770 2.1321 1.9618 0.8349 +13464TIP3 OH295783 3.890 10.976 11.603 0.1381 0.1390 -0.0252 +13464TIP3 H195784 3.863 11.038 11.536 1.7096 -1.1061 -1.9399 +13464TIP3 H295785 3.837 10.898 11.586 -0.8766 0.4698 1.5023 +13465TIP3 OH295786 10.936 2.586 12.246 -0.9641 -0.6100 0.7146 +13465TIP3 H195787 10.896 2.524 12.308 0.5213 0.5898 3.0248 +13465TIP3 H295788 11.030 2.584 12.267 -0.1993 -0.8619 -2.2449 +13466TIP3 OH295789 2.661 2.092 8.477 0.2967 -0.2101 0.2007 +13466TIP3 H195790 2.667 2.114 8.384 -0.9914 0.2006 0.1953 +13466TIP3 H295791 2.629 2.172 8.518 -0.6794 -0.8640 0.7566 +13467TIP3 OH295792 5.173 2.358 8.878 -0.3206 0.3170 -0.3800 +13467TIP3 H195793 5.116 2.420 8.832 -1.4411 -0.7855 -0.5375 +13467TIP3 H295794 5.174 2.389 8.968 1.3147 2.0847 -0.9502 +13468TIP3 OH295795 6.530 6.239 9.672 0.6806 -0.3529 -0.2643 +13468TIP3 H195796 6.539 6.322 9.719 1.8803 -0.4344 -0.3214 +13468TIP3 H295797 6.440 6.211 9.689 0.1837 1.0764 -0.4477 +13469TIP3 OH295798 4.008 6.768 13.524 -0.1497 -1.1475 0.4201 +13469TIP3 H195799 4.075 6.831 13.548 -2.1173 0.8317 0.9642 +13469TIP3 H295800 3.991 6.718 13.604 0.3199 -1.3577 0.3946 +13470TIP3 OH295801 1.364 9.853 12.772 -0.0272 -0.0148 0.3738 +13470TIP3 H195802 1.349 9.764 12.741 -1.2949 0.0919 0.6105 +13470TIP3 H295803 1.439 9.846 12.831 0.4265 -0.7669 -0.2785 +13471TIP3 OH295804 5.718 7.306 15.175 0.5001 -0.0435 0.0490 +13471TIP3 H195805 5.642 7.291 15.232 -0.0967 -0.5808 -0.8584 +13471TIP3 H295806 5.753 7.390 15.203 -1.8508 1.3932 -1.0362 +13472TIP3 OH295807 6.787 2.910 14.645 -0.1703 -0.2227 -0.2425 +13472TIP3 H195808 6.749 2.996 14.630 -1.5073 -0.6635 0.4032 +13472TIP3 H295809 6.734 2.851 14.590 -0.7296 -0.9171 0.9992 +13473TIP3 OH295810 3.472 2.780 13.642 0.1196 -0.2813 0.8792 +13473TIP3 H195811 3.482 2.874 13.629 0.3072 -0.4041 0.1361 +13473TIP3 H295812 3.397 2.772 13.701 0.0286 0.3257 0.8497 +13474TIP3 OH295813 9.073 2.652 12.694 0.6894 -0.1524 0.2772 +13474TIP3 H195814 9.062 2.729 12.750 -0.0143 0.5616 -0.8009 +13474TIP3 H295815 9.054 2.578 12.751 -0.4662 0.5723 0.8755 +13475TIP3 OH295816 9.540 0.588 13.504 0.0180 0.2312 -0.4093 +13475TIP3 H195817 9.453 0.629 13.505 -0.9127 -1.6464 0.1086 +13475TIP3 H295818 9.522 0.495 13.491 1.9438 -0.2480 0.1192 +13476TIP3 OH295819 9.397 3.856 10.813 0.3423 0.3625 0.6510 +13476TIP3 H195820 9.489 3.860 10.784 0.1587 -0.7305 -0.1422 +13476TIP3 H295821 9.402 3.821 10.901 0.5674 -2.7302 -0.4769 +13477TIP3 OH295822 9.869 3.762 14.536 -0.0767 0.2064 -0.8061 +13477TIP3 H195823 9.912 3.769 14.621 1.1868 0.1820 -1.4133 +13477TIP3 H295824 9.786 3.809 14.546 1.4075 2.9255 -0.4341 +13478TIP3 OH295825 2.656 10.527 8.194 0.3487 -0.0127 -0.5770 +13478TIP3 H195826 2.570 10.483 8.199 -0.2874 1.2553 -0.0771 +13478TIP3 H295827 2.695 10.492 8.114 -1.1643 0.3108 -1.4977 +13479TIP3 OH295828 11.435 8.215 10.909 0.5518 -0.1436 0.1114 +13479TIP3 H195829 11.508 8.171 10.866 -0.2379 -0.3434 -1.1003 +13479TIP3 H295830 11.364 8.210 10.845 0.0482 1.7554 0.4436 +13480TIP3 OH295831 4.501 2.706 11.125 0.1439 -0.5560 -0.0368 +13480TIP3 H195832 4.461 2.622 11.150 1.9099 -1.1301 0.9918 +13480TIP3 H295833 4.449 2.735 11.050 -3.1480 -0.5131 2.0609 +13481TIP3 OH295834 10.724 8.869 10.606 0.1453 -0.2310 -0.3721 +13481TIP3 H195835 10.735 8.962 10.585 -0.7793 0.0116 0.1520 +13481TIP3 H295836 10.650 8.841 10.552 -2.4755 0.4732 2.5630 +13482TIP3 OH295837 7.985 1.045 9.587 1.3339 0.4064 -0.6133 +13482TIP3 H195838 7.991 0.964 9.538 1.0667 0.1698 -0.2536 +13482TIP3 H295839 7.892 1.067 9.588 1.4405 0.9045 -1.0097 +13483TIP3 OH295840 0.900 7.553 13.838 0.7683 -0.6334 0.2496 +13483TIP3 H195841 0.922 7.471 13.794 -2.4342 -1.3728 -0.1787 +13483TIP3 H295842 0.896 7.618 13.768 -0.7499 -1.0498 -0.0930 +13484TIP3 OH295843 8.191 11.037 10.870 0.2290 0.1801 0.6537 +13484TIP3 H195844 8.268 11.089 10.894 -0.6008 0.8210 2.0512 +13484TIP3 H295845 8.202 10.955 10.917 0.3043 0.0747 0.4523 +13485TIP3 OH295846 3.202 8.650 12.622 -0.2940 0.4977 0.1605 +13485TIP3 H195847 3.202 8.657 12.527 2.1337 -0.1685 0.0556 +13485TIP3 H295848 3.155 8.568 12.640 1.0641 -0.4881 -0.6194 +13486TIP3 OH295849 5.707 3.583 13.898 -0.0444 -0.0482 0.1438 +13486TIP3 H195850 5.718 3.666 13.852 -0.3964 -1.1905 -2.1096 +13486TIP3 H295851 5.622 3.591 13.941 -0.7106 0.2838 -1.1777 +13487TIP3 OH295852 3.794 6.301 12.736 -0.0596 0.0864 -0.0932 +13487TIP3 H195853 3.799 6.227 12.676 0.0851 0.7859 -0.9567 +13487TIP3 H295854 3.716 6.349 12.708 0.2343 0.6369 0.0235 +13488TIP3 OH295855 11.211 10.521 11.035 0.7100 -0.0489 -0.2548 +13488TIP3 H195856 11.240 10.536 11.124 1.4095 -1.3278 -0.2475 +13488TIP3 H295857 11.218 10.607 10.992 -2.6331 1.3795 1.6829 +13489TIP3 OH295858 4.692 5.242 12.538 0.3399 0.6251 -0.0927 +13489TIP3 H195859 4.688 5.319 12.596 -0.6928 -1.1160 2.3002 +13489TIP3 H295860 4.621 5.255 12.476 -0.6893 1.0062 1.1236 +13490TIP3 OH295861 1.459 8.895 8.927 0.5860 -0.3604 -0.0316 +13490TIP3 H195862 1.491 8.917 8.840 0.2949 0.0867 -0.0257 +13490TIP3 H295863 1.519 8.939 8.987 -0.9519 1.8703 -0.0177 +13491TIP3 OH295864 9.850 1.498 15.892 -0.4749 -0.1047 -0.2820 +13491TIP3 H195865 9.898 1.580 15.894 -1.1180 0.2892 -0.7163 +13491TIP3 H295866 9.803 1.496 15.976 1.6377 -1.3308 0.9406 +13492TIP3 OH295867 10.486 2.527 14.103 0.2750 0.0719 0.3196 +13492TIP3 H195868 10.423 2.591 14.068 1.7150 2.0851 1.2118 +13492TIP3 H295869 10.453 2.509 14.192 1.0214 1.3165 0.8800 +13493TIP3 OH295870 7.991 7.264 14.301 0.2996 -0.4489 0.2207 +13493TIP3 H195871 7.966 7.175 14.326 1.2250 -0.3656 1.5039 +13493TIP3 H295872 8.066 7.252 14.242 -0.5364 -0.5556 -0.8575 +13494TIP3 OH295873 9.460 0.249 12.006 -0.2936 -0.5373 0.5834 +13494TIP3 H195874 9.526 0.315 11.986 0.0208 -0.6993 1.0490 +13494TIP3 H295875 9.383 0.275 11.956 -0.1761 0.1884 0.7739 +13495TIP3 OH295876 11.041 3.456 9.409 -0.5977 0.4209 -0.4613 +13495TIP3 H195877 11.095 3.415 9.477 0.0690 0.2595 -1.0827 +13495TIP3 H295878 10.953 3.423 9.425 -0.6918 1.2546 1.0332 +13496TIP3 OH295879 6.176 9.566 14.732 0.2236 -0.3610 0.1670 +13496TIP3 H195880 6.108 9.514 14.776 0.2666 -0.8602 -0.3402 +13496TIP3 H295881 6.130 9.610 14.660 0.8513 -2.7735 -1.8721 +13497TIP3 OH295882 9.403 4.890 11.660 0.0567 0.6579 0.3444 +13497TIP3 H195883 9.371 4.935 11.581 1.5770 0.6638 -0.3071 +13497TIP3 H295884 9.361 4.804 11.657 -0.5381 0.9494 -0.0273 +13498TIP3 OH295885 3.140 10.799 9.780 0.1314 -0.5246 -0.3178 +13498TIP3 H195886 3.168 10.725 9.726 0.5248 -0.9116 0.3965 +13498TIP3 H295887 3.222 10.836 9.813 -0.0316 0.6329 -1.1848 +13499TIP3 OH295888 5.876 5.161 10.403 -0.2130 -0.0736 0.1027 +13499TIP3 H195889 5.965 5.196 10.405 0.4344 -1.5801 -0.1998 +13499TIP3 H295890 5.859 5.146 10.310 -0.2811 -0.9415 0.2472 +13500TIP3 OH295891 11.295 0.737 15.414 -0.2369 0.0299 -0.3622 +13500TIP3 H195892 11.333 0.789 15.485 -1.0196 0.5977 -0.3444 +13500TIP3 H295893 11.290 0.797 15.340 0.5900 -0.5634 -0.9180 +13501TIP3 OH295894 1.739 11.658 8.488 -0.2233 0.0216 0.2630 +13501TIP3 H195895 1.755 11.747 8.520 0.4487 -0.1250 0.3369 +13501TIP3 H295896 1.769 11.601 8.558 0.7475 -0.2881 -0.3862 +13502TIP3 OH295897 7.731 7.341 12.956 0.2805 -0.3410 -0.5764 +13502TIP3 H195898 7.711 7.434 12.953 1.7982 -0.0064 -1.3270 +13502TIP3 H295899 7.661 7.300 12.905 -0.2957 0.3973 -0.4006 +13503TIP3 OH295900 10.073 5.554 11.763 0.0347 -0.3548 0.3792 +13503TIP3 H195901 9.992 5.604 11.776 0.3573 0.2990 -0.0901 +13503TIP3 H295902 10.059 5.506 11.682 0.0081 -0.4738 0.4530 +13504TIP3 OH295903 10.320 7.247 9.933 -0.8371 0.0855 0.4065 +13504TIP3 H195904 10.391 7.235 9.871 -0.5028 1.8778 0.4062 +13504TIP3 H295905 10.244 7.267 9.879 -0.0733 4.0188 0.4928 +13505TIP3 OH295906 8.597 3.781 9.425 0.0589 0.0491 0.1218 +13505TIP3 H195907 8.640 3.718 9.367 -1.0631 -0.3811 -0.2550 +13505TIP3 H295908 8.589 3.736 9.509 0.5719 0.2304 0.2740 +13506TIP3 OH295909 8.435 6.584 9.603 -0.0452 -0.0582 -0.4208 +13506TIP3 H195910 8.342 6.602 9.618 -0.7720 -0.5425 -3.6771 +13506TIP3 H295911 8.439 6.553 9.513 3.5186 1.5931 -0.9859 +13507TIP3 OH295912 1.159 1.333 7.275 -0.2141 0.3836 0.7732 +13507TIP3 H195913 1.145 1.287 7.358 -2.3582 0.0668 0.3010 +13507TIP3 H295914 1.081 1.387 7.264 -0.2576 -0.0196 -1.2932 +13508TIP3 OH295915 3.751 8.159 14.427 -0.1340 0.0540 0.1397 +13508TIP3 H195916 3.756 8.123 14.515 2.2112 0.8304 0.3933 +13508TIP3 H295917 3.669 8.126 14.392 -0.3807 -1.5275 2.0561 +13509TIP3 OH295918 6.014 8.741 11.702 -0.9784 0.6689 0.3279 +13509TIP3 H195919 5.962 8.665 11.726 -1.1328 0.8893 0.7116 +13509TIP3 H295920 5.998 8.804 11.772 0.9653 0.2009 1.2662 +13510TIP3 OH295921 6.841 11.170 12.622 0.0812 -0.6915 -0.2649 +13510TIP3 H195922 6.903 11.135 12.686 -0.1730 0.1512 0.4539 +13510TIP3 H295923 6.825 11.260 12.650 2.3252 0.8111 -3.2035 +13511TIP3 OH295924 8.650 2.263 9.407 -0.1165 -0.0334 0.6733 +13511TIP3 H195925 8.676 2.313 9.484 -1.6010 1.9033 -0.0178 +13511TIP3 H295926 8.731 2.253 9.357 0.0102 3.1825 0.0388 +13512TIP3 OH295927 4.749 3.658 10.266 -0.6602 -0.1543 0.4787 +13512TIP3 H195928 4.722 3.719 10.197 1.6742 1.7284 1.1028 +13512TIP3 H295929 4.700 3.686 10.343 0.0273 0.7001 0.6346 +13513TIP3 OH295930 7.658 4.330 10.549 -0.0357 -0.2294 0.3372 +13513TIP3 H195931 7.717 4.346 10.475 -0.9834 0.7090 -0.2452 +13513TIP3 H295932 7.698 4.257 10.596 1.1771 -0.1207 -0.4708 +13514TIP3 OH295933 0.879 7.112 13.193 0.0681 0.6261 0.4863 +13514TIP3 H195934 0.973 7.126 13.196 0.2169 0.1814 -1.1377 +13514TIP3 H295935 0.869 7.019 13.176 -0.6002 0.9328 -0.9497 +13515TIP3 OH295936 7.688 9.184 11.920 -0.2904 -0.2893 0.3353 +13515TIP3 H195937 7.596 9.209 11.925 -0.2652 -0.3380 1.2514 +13515TIP3 H295938 7.736 9.267 11.913 -0.3787 -0.2395 0.3338 +13516TIP3 OH295939 6.526 11.643 12.343 0.3835 0.4256 0.3922 +13516TIP3 H195940 6.592 11.690 12.291 0.3764 -0.8827 -0.8830 +13516TIP3 H295941 6.458 11.708 12.359 1.2636 1.3854 0.3968 +13517TIP3 OH295942 4.970 9.486 8.089 0.0712 0.0201 -0.5386 +13517TIP3 H195943 4.915 9.408 8.100 0.7199 -0.6049 -1.5517 +13517TIP3 H295944 4.938 9.528 8.010 0.3125 0.2914 -0.4957 +13518TIP3 OH295945 0.435 7.057 15.845 -0.5091 0.2084 -0.0633 +13518TIP3 H195946 0.478 7.130 15.800 -1.0676 0.7205 0.2080 +13518TIP3 H295947 0.343 7.084 15.850 -0.6616 -0.3712 0.3345 +13519TIP3 OH295948 3.399 4.735 8.635 -0.9049 -0.2333 0.4560 +13519TIP3 H195949 3.331 4.695 8.690 -0.8259 -0.2146 0.5686 +13519TIP3 H295950 3.451 4.661 8.603 -0.7796 -0.2251 0.6363 +13520TIP3 OH295951 9.873 8.105 14.162 -0.2428 -0.0947 -0.4286 +13520TIP3 H195952 9.914 8.038 14.107 -1.5610 -0.4493 -1.0153 +13520TIP3 H295953 9.824 8.055 14.227 -1.5786 0.2660 -1.1284 +13521TIP3 OH295954 5.800 3.160 12.850 -0.2768 0.0655 -0.0029 +13521TIP3 H195955 5.778 3.225 12.918 0.0861 -0.1365 0.3054 +13521TIP3 H295956 5.872 3.110 12.886 0.0637 0.0939 -0.6299 +13522TIP3 OH295957 9.024 6.659 12.615 -0.2713 0.6187 0.7712 +13522TIP3 H195958 8.955 6.592 12.612 -0.2596 0.6233 0.1556 +13522TIP3 H295959 8.983 6.736 12.575 0.2425 0.4757 -0.0485 +13523TIP3 OH295960 3.773 1.221 14.049 -1.2810 0.0697 0.4113 +13523TIP3 H195961 3.821 1.267 13.980 -0.1966 2.2810 2.5001 +13523TIP3 H295962 3.830 1.149 14.075 -0.0669 1.3047 1.2996 +13524TIP3 OH295963 1.958 1.625 15.365 -0.4679 0.3744 0.4915 +13524TIP3 H195964 1.990 1.690 15.427 -3.6440 1.4952 1.1633 +13524TIP3 H295965 2.037 1.588 15.325 1.5375 3.2372 1.4867 +13525TIP3 OH295966 11.445 9.159 10.633 -0.4609 -0.1599 0.0918 +13525TIP3 H195967 11.355 9.188 10.643 -1.6583 -3.2445 -0.5694 +13525TIP3 H295968 11.486 9.176 10.717 -2.0975 -0.0268 0.8967 +13526TIP3 OH295969 7.995 9.478 12.006 0.8543 0.0084 0.2871 +13526TIP3 H195970 8.002 9.512 12.095 -2.3860 0.7693 0.3823 +13526TIP3 H295971 8.027 9.388 12.012 1.6909 0.3806 1.9387 +13527TIP3 OH295972 0.320 3.393 11.641 0.1143 0.2057 -1.1328 +13527TIP3 H195973 0.226 3.391 11.621 -0.8291 0.1442 2.4861 +13527TIP3 H295974 0.345 3.301 11.647 -0.5530 0.1025 1.1653 +13528TIP3 OH295975 10.097 4.393 11.380 0.2433 -0.6661 0.3549 +13528TIP3 H195976 10.133 4.481 11.394 1.1854 -0.9382 -0.3334 +13528TIP3 H295977 10.017 4.408 11.330 -0.5331 -0.0805 1.6936 +13529TIP3 OH295978 2.326 9.402 14.414 0.1159 0.4447 0.5412 +13529TIP3 H195979 2.325 9.463 14.488 2.8101 0.4994 0.6142 +13529TIP3 H295980 2.300 9.455 14.339 -2.5234 0.4200 1.3417 +13530TIP3 OH295981 1.399 2.387 11.750 0.9359 -0.1711 -0.8503 +13530TIP3 H195982 1.454 2.395 11.827 1.9083 -1.0704 -1.4204 +13530TIP3 H295983 1.460 2.380 11.677 0.0883 2.7833 -2.0169 +13531TIP3 OH295984 10.569 10.424 10.474 -0.3724 0.1805 -0.5353 +13531TIP3 H195985 10.585 10.499 10.531 1.1892 0.4703 -1.2948 +13531TIP3 H295986 10.476 10.428 10.454 -1.2079 -0.4655 2.7051 +13532TIP3 OH295987 8.681 7.003 11.097 -0.0647 0.1486 0.6933 +13532TIP3 H195988 8.606 6.976 11.150 0.0707 1.1021 1.4059 +13532TIP3 H295989 8.757 6.967 11.142 -0.0261 0.0411 0.5416 +13533TIP3 OH295990 6.787 4.364 11.724 0.0207 0.0646 0.1875 +13533TIP3 H195991 6.712 4.309 11.745 -1.2092 1.8674 0.7171 +13533TIP3 H295992 6.850 4.304 11.683 -0.6772 -1.9774 1.9458 +13534TIP3 OH295993 9.160 2.250 9.411 0.3467 0.5765 0.0019 +13534TIP3 H195994 9.212 2.178 9.376 0.3277 -0.1376 1.3540 +13534TIP3 H295995 9.130 2.218 9.496 0.4865 2.2561 0.7229 +13535TIP3 OH295996 6.405 3.660 13.001 0.8234 -0.1961 -0.2181 +13535TIP3 H195997 6.387 3.747 13.037 -0.6270 -0.5904 0.0503 +13535TIP3 H295998 6.405 3.673 12.906 4.0806 0.7323 -0.2152 +13536TIP3 OH295999 0.437 3.819 7.874 -0.4359 -0.3966 -0.2123 +13536TIP3 H196000 0.445 3.900 7.824 0.1800 0.2565 0.8910 +13536TIP3 H296001 0.472 3.841 7.961 -0.1237 -1.8765 0.0708 +13537TIP3 OH296002 5.320 5.819 14.841 0.2352 -0.0636 -0.1388 +13537TIP3 H196003 5.258 5.748 14.858 -0.6836 0.3641 -1.5737 +13537TIP3 H296004 5.366 5.791 14.761 1.9219 -0.3754 0.8932 +13538TIP3 OH296005 2.208 11.089 8.814 -0.6512 -0.7956 0.3698 +13538TIP3 H196006 2.263 11.011 8.815 -1.4206 -1.3557 1.4704 +13538TIP3 H296007 2.222 11.128 8.727 1.2741 -1.0349 0.5370 +13539TIP3 OH296008 4.430 6.396 7.958 0.7204 -0.2930 0.3503 +13539TIP3 H196009 4.386 6.480 7.947 0.6839 -0.0190 2.1729 +13539TIP3 H296010 4.359 6.333 7.971 0.7763 -0.3857 0.2041 +13540TIP3 OH296011 1.301 2.308 10.541 -0.2300 -0.2331 0.8916 +13540TIP3 H196012 1.240 2.326 10.613 -0.2310 -0.3187 0.9133 +13540TIP3 H296013 1.386 2.301 10.582 -0.1749 0.0832 0.8359 +13541TIP3 OH296014 5.727 11.014 15.517 -0.2166 -0.0174 0.2706 +13541TIP3 H196015 5.727 11.039 15.610 -0.9987 0.8728 0.0517 +13541TIP3 H296016 5.808 11.051 15.482 -0.7291 1.1148 0.2436 +13542TIP3 OH296017 4.561 6.907 10.117 -0.1267 -0.0897 0.1860 +13542TIP3 H196018 4.495 6.936 10.181 -1.0721 -0.0206 -0.7769 +13542TIP3 H296019 4.530 6.821 10.089 0.3710 -0.1893 -0.0539 +13543TIP3 OH296020 7.353 1.943 13.749 0.1431 0.7424 0.7110 +13543TIP3 H196021 7.333 1.889 13.673 -3.3512 3.0602 -0.2567 +13543TIP3 H296022 7.414 2.010 13.717 0.1095 0.6543 0.4690 +13544TIP3 OH296023 9.281 10.167 10.993 0.1649 -0.3863 0.6672 +13544TIP3 H196024 9.228 10.116 11.055 0.6015 -1.2527 0.3445 +13544TIP3 H296025 9.220 10.190 10.923 -0.0029 -0.5671 0.7514 +13545TIP3 OH296026 2.853 7.109 12.225 0.2767 0.4235 0.3081 +13545TIP3 H196027 2.905 7.176 12.269 0.4048 0.3412 0.2807 +13545TIP3 H296028 2.818 7.055 12.297 -0.8642 1.2759 0.4165 +13546TIP3 OH296029 7.038 5.295 10.889 0.3748 -0.5376 0.6255 +13546TIP3 H196030 6.979 5.322 10.960 2.0128 -1.6107 2.5039 +13546TIP3 H296031 7.012 5.205 10.870 1.3093 -0.9903 1.4132 +13547TIP3 OH296032 7.503 0.179 12.539 0.6721 -0.0991 -0.5503 +13547TIP3 H196033 7.555 0.108 12.576 1.4171 0.5308 -0.3680 +13547TIP3 H296034 7.414 0.145 12.538 0.4621 0.0599 2.4694 +13548TIP3 OH296035 6.615 8.512 14.034 0.1376 -0.4130 -0.3217 +13548TIP3 H196036 6.693 8.504 14.089 -0.3884 0.2258 0.5546 +13548TIP3 H296037 6.611 8.605 14.011 -0.1530 -0.5095 -0.6663 +13549TIP3 OH296038 1.702 4.273 10.190 -0.0141 -0.3469 0.1807 +13549TIP3 H196039 1.724 4.307 10.277 1.3726 0.1071 -0.3151 +13549TIP3 H296040 1.785 4.241 10.156 0.0069 1.7177 -1.9263 +13550TIP3 OH296041 11.366 7.342 14.502 0.0354 0.4951 -0.0582 +13550TIP3 H196042 11.328 7.366 14.417 -2.3489 -1.6639 0.2699 +13550TIP3 H296043 11.414 7.261 14.485 0.4735 0.6485 0.4470 +13551TIP3 OH296044 5.082 2.394 13.647 -0.5227 -0.5272 -0.4081 +13551TIP3 H196045 5.123 2.384 13.561 0.0553 0.6874 -0.2940 +13551TIP3 H296046 5.103 2.313 13.693 3.2978 0.6649 0.2594 +13552TIP3 OH296047 11.119 5.810 10.515 -0.3518 0.4998 -0.1043 +13552TIP3 H196048 11.059 5.736 10.520 -0.6606 0.7905 0.5985 +13552TIP3 H296049 11.189 5.788 10.576 -1.1176 1.3795 1.1331 +13553TIP3 OH296050 3.060 5.569 9.280 0.3879 -0.2246 -0.4261 +13553TIP3 H196051 2.995 5.639 9.283 0.0165 -0.5456 -0.8966 +13553TIP3 H296052 3.009 5.488 9.283 0.6084 -0.5223 -2.8970 +13554TIP3 OH296053 1.264 8.478 10.460 0.0272 0.1582 -0.2864 +13554TIP3 H196054 1.234 8.567 10.440 -0.9930 -0.1861 -0.3880 +13554TIP3 H296055 1.225 8.459 10.546 0.5604 -0.0487 -0.0876 +13555TIP3 OH296056 6.542 11.501 8.974 -0.7098 -0.0387 -0.1813 +13555TIP3 H196057 6.470 11.475 8.916 0.1227 -0.5857 -0.9946 +13555TIP3 H296058 6.619 11.458 8.937 0.1359 0.9704 0.3518 +13556TIP3 OH296059 9.896 4.938 10.844 -0.5278 0.4948 -0.5938 +13556TIP3 H196060 9.940 4.931 10.929 -1.7194 2.0191 0.1860 +13556TIP3 H296061 9.829 5.005 10.856 -1.5148 -0.0867 -2.4210 +13557TIP3 OH296062 0.176 11.258 10.796 0.1523 1.4810 -0.1610 +13557TIP3 H196063 0.116 11.333 10.795 0.2236 1.5676 0.8342 +13557TIP3 H296064 0.248 11.284 10.738 0.3316 2.3260 0.4175 +13558TIP3 OH296065 5.954 4.053 11.364 -0.0705 0.0677 -0.7451 +13558TIP3 H196066 5.907 4.098 11.435 0.5764 -0.2665 -0.0953 +13558TIP3 H296067 6.031 4.107 11.348 0.5538 -0.6284 -0.1678 +13559TIP3 OH296068 0.275 9.386 8.566 1.2903 -0.5375 0.0688 +13559TIP3 H196069 0.257 9.419 8.478 1.2038 -1.4408 -0.2700 +13559TIP3 H296070 0.346 9.441 8.598 0.2434 0.8623 0.0854 +13560TIP3 OH296071 7.758 9.264 14.655 0.1627 0.0118 0.5135 +13560TIP3 H196072 7.843 9.224 14.671 1.6118 3.0330 0.9709 +13560TIP3 H296073 7.778 9.350 14.617 -2.7600 -0.0370 -1.5262 +13561TIP3 OH296074 8.940 0.785 13.978 0.3782 0.0449 -0.0668 +13561TIP3 H196075 8.889 0.726 13.923 -0.7294 1.3993 -0.5599 +13561TIP3 H296076 8.933 0.748 14.066 -2.1808 0.5590 0.0423 +13562TIP3 OH296077 2.257 6.988 14.174 0.1542 0.7179 0.4274 +13562TIP3 H196078 2.225 6.999 14.263 0.1360 0.9909 0.3881 +13562TIP3 H296079 2.235 6.898 14.151 2.1868 -0.1249 1.5234 +13563TIP3 OH296080 0.827 2.092 14.384 -0.6654 -0.2017 0.2973 +13563TIP3 H196081 0.743 2.055 14.411 -0.9167 -0.0528 -0.2720 +13563TIP3 H296082 0.891 2.053 14.444 -1.1567 -0.2001 0.8249 +13564TIP3 OH296083 3.052 10.944 8.587 0.3431 -0.1674 -0.6052 +13564TIP3 H196084 3.050 10.849 8.599 4.1272 -0.2539 0.6175 +13564TIP3 H296085 3.095 10.957 8.503 -0.3839 0.5121 -0.8895 +13565TIP3 OH296086 9.040 10.114 11.680 0.1849 0.0826 -1.3595 +13565TIP3 H196087 9.130 10.144 11.693 0.0060 0.1919 -0.2427 +13565TIP3 H296088 8.998 10.186 11.633 0.3203 0.6448 -0.6301 +13566TIP3 OH296089 10.974 0.160 11.774 -0.5546 -0.5048 -0.1170 +13566TIP3 H196090 10.954 0.222 11.844 -1.1069 -2.0874 1.2108 +13566TIP3 H296091 11.068 0.142 11.785 -0.0454 1.1030 -1.4200 +13567TIP3 OH296092 10.951 6.171 7.642 0.1426 -0.4707 1.0405 +13567TIP3 H196093 10.947 6.235 7.712 2.5517 0.0582 0.7818 +13567TIP3 H296094 11.010 6.103 7.674 -0.6034 -1.4460 0.4319 +13568TIP3 OH296095 5.745 1.383 15.739 -0.0526 -0.1463 0.1117 +13568TIP3 H196096 5.827 1.337 15.756 -0.7601 -0.9073 1.6240 +13568TIP3 H296097 5.686 1.354 15.808 -1.7133 0.1241 -1.1239 +13569TIP3 OH296098 2.809 3.202 12.380 0.0914 -0.5489 0.0929 +13569TIP3 H196099 2.728 3.199 12.429 0.3391 -0.7783 0.4930 +13569TIP3 H296100 2.806 3.125 12.323 -0.4616 0.0317 -0.6943 +13570TIP3 OH296101 8.122 8.650 10.522 -0.3195 0.0359 0.5472 +13570TIP3 H196102 8.091 8.640 10.612 -0.2187 1.2076 0.7180 +13570TIP3 H296103 8.043 8.663 10.470 -0.4203 -1.1063 0.3721 +13571TIP3 OH296104 1.529 1.903 14.895 -0.3245 0.1020 0.0473 +13571TIP3 H196105 1.479 1.950 14.828 -0.0274 -1.7190 -1.5321 +13571TIP3 H296106 1.488 1.816 14.899 1.2501 -0.6498 0.4100 +13572TIP3 OH296107 5.095 5.541 10.287 0.1268 -0.0004 -0.0452 +13572TIP3 H196108 5.004 5.512 10.287 -0.3899 1.5301 -0.9004 +13572TIP3 H296109 5.144 5.463 10.314 -1.2936 -1.3057 -1.0124 +13573TIP3 OH296110 2.168 7.018 13.844 -0.6675 0.0238 -0.2463 +13573TIP3 H196111 2.153 6.957 13.916 0.7434 0.6435 0.6217 +13573TIP3 H296112 2.161 6.965 13.765 -0.8060 -0.9650 0.4142 +13574TIP3 OH296113 0.213 3.224 11.160 -0.1993 -0.9299 -0.1191 +13574TIP3 H196114 0.136 3.218 11.104 1.3781 -0.8026 -2.4238 +13574TIP3 H296115 0.218 3.317 11.183 -0.2134 -0.7637 -0.7609 +13575TIP3 OH296116 3.404 1.735 9.112 -0.3099 0.2955 -0.2374 +13575TIP3 H196117 3.469 1.794 9.073 1.2166 -0.5012 0.9597 +13575TIP3 H296118 3.456 1.673 9.163 -1.8589 -2.0391 -1.3446 +13576TIP3 OH296119 10.473 2.368 8.630 -0.3115 0.3566 -0.2416 +13576TIP3 H196120 10.542 2.434 8.639 2.1791 -1.9626 -0.9623 +13576TIP3 H296121 10.505 2.292 8.678 -1.1424 -1.6703 -2.6572 +13577TIP3 OH296122 0.440 6.118 9.951 -0.2001 -1.0026 0.0943 +13577TIP3 H196123 0.425 6.185 10.017 0.5369 1.6558 -2.2351 +13577TIP3 H296124 0.499 6.055 9.994 -1.1582 -0.3858 2.4714 +13578TIP3 OH296125 2.369 8.964 11.864 0.1670 -0.3795 0.2120 +13578TIP3 H196126 2.449 8.943 11.912 0.0104 -0.4217 0.4561 +13578TIP3 H296127 2.336 9.044 11.905 -0.8872 -1.3388 1.3308 +13579TIP3 OH296128 1.945 4.319 12.351 0.2259 0.0079 0.0765 +13579TIP3 H196129 1.873 4.257 12.341 -0.0321 0.4188 -0.6422 +13579TIP3 H296130 2.021 4.264 12.372 -0.7007 -0.2897 3.1384 +13580TIP3 OH296131 7.596 8.190 10.463 0.4773 -0.3787 0.0993 +13580TIP3 H196132 7.682 8.161 10.494 0.6574 -0.5429 -0.5403 +13580TIP3 H296133 7.566 8.251 10.530 1.7908 0.9182 -0.4543 +13581TIP3 OH296134 9.476 7.297 10.130 -0.0997 0.0559 -0.2693 +13581TIP3 H196135 9.542 7.239 10.166 -1.2537 -0.2063 1.5763 +13581TIP3 H296136 9.419 7.240 10.079 0.1068 -0.0204 -0.4143 +13582TIP3 OH296137 0.718 3.385 14.579 0.1823 -0.7679 0.3011 +13582TIP3 H196138 0.733 3.478 14.563 2.5612 -0.8516 1.6265 +13582TIP3 H296139 0.653 3.384 14.650 0.7405 -0.0936 0.8354 +13583TIP3 OH296140 0.469 11.567 8.986 0.2314 0.3440 -0.5200 +13583TIP3 H196141 0.473 11.598 9.076 1.1332 -0.4433 -0.2734 +13583TIP3 H296142 0.429 11.481 8.992 1.9745 -0.5155 -0.6223 +13584TIP3 OH296143 3.495 11.420 9.852 -0.2132 -0.3340 -0.2726 +13584TIP3 H196144 3.423 11.455 9.905 -0.3671 -0.5720 -0.3240 +13584TIP3 H296145 3.500 11.327 9.877 1.3133 0.0894 1.1504 +13585TIP3 OH296146 5.195 2.823 7.910 -0.3007 0.7170 0.2926 +13585TIP3 H196147 5.281 2.861 7.892 0.1975 -0.9612 -1.1980 +13585TIP3 H296148 5.200 2.792 8.000 1.4221 -1.1322 -0.3709 +13586TIP3 OH296149 4.777 7.676 7.985 0.1648 0.2566 -0.4566 +13586TIP3 H196150 4.738 7.589 7.979 2.2427 -0.8389 0.5525 +13586TIP3 H296151 4.803 7.697 7.896 -1.9523 0.6732 -1.0044 +13587TIP3 OH296152 11.045 7.511 15.167 -0.5887 -0.1175 0.1907 +13587TIP3 H196153 10.974 7.448 15.158 -0.2043 -0.4795 -0.3414 +13587TIP3 H296154 11.019 7.566 15.241 -1.5026 -0.1423 -0.1025 +13588TIP3 OH296155 11.120 8.540 15.354 -0.0795 0.1944 -0.2663 +13588TIP3 H196156 11.049 8.502 15.302 1.0209 -1.5569 -0.5758 +13588TIP3 H296157 11.076 8.579 15.430 -1.3671 -0.9260 -0.3941 +13589TIP3 OH296158 11.437 5.000 12.465 0.3812 0.4273 0.0604 +13589TIP3 H196159 11.439 5.055 12.387 0.3555 1.1122 0.5319 +13589TIP3 H296160 11.479 5.053 12.533 -0.3305 0.1635 0.7186 +13590TIP3 OH296161 3.053 9.197 16.077 0.1431 0.4334 0.2491 +13590TIP3 H196162 3.089 9.151 16.152 -2.0499 1.1709 1.8655 +13590TIP3 H296163 2.960 9.208 16.098 -0.3670 1.4550 -2.1855 +13591TIP3 OH296164 7.481 4.907 12.536 -0.1974 -0.4183 -0.6508 +13591TIP3 H196165 7.437 4.981 12.495 -0.4103 -0.8233 -1.1657 +13591TIP3 H296166 7.423 4.881 12.607 1.2976 1.8189 1.5667 +13592TIP3 OH296167 8.263 3.755 8.699 0.1780 -0.8959 0.3542 +13592TIP3 H196168 8.323 3.779 8.770 -1.0786 0.4913 1.0079 +13592TIP3 H296169 8.312 3.773 8.619 0.3830 1.1104 0.8628 +13593TIP3 OH296170 9.834 6.165 7.552 -0.5048 -0.5260 0.2256 +13593TIP3 H196171 9.863 6.213 7.475 -2.7563 0.1577 -0.2691 +13593TIP3 H296172 9.769 6.103 7.519 1.7664 -3.4971 0.9653 +13594TIP3 OH296173 3.133 7.880 13.253 0.0563 -0.3307 -0.0057 +13594TIP3 H196174 3.071 7.946 13.222 1.7198 1.3380 0.0394 +13594TIP3 H296175 3.085 7.834 13.322 -1.0849 0.9962 0.1532 +13595TIP3 OH296176 5.616 11.076 14.013 0.0547 0.0336 0.2078 +13595TIP3 H196177 5.666 11.109 14.088 -0.4040 -0.0830 0.5746 +13595TIP3 H296178 5.546 11.024 14.053 -2.0896 2.4837 -0.0870 +13596TIP3 OH296179 9.220 4.035 10.682 0.2556 -0.5700 0.0198 +13596TIP3 H196180 9.145 3.976 10.673 0.9608 -1.2427 -1.9520 +13596TIP3 H296181 9.280 3.988 10.740 -1.0354 0.2257 2.0850 +13597TIP3 OH296182 11.222 6.981 15.533 -0.4253 0.6487 -0.1369 +13597TIP3 H196183 11.308 7.024 15.526 0.7372 -1.6029 -0.5386 +13597TIP3 H296184 11.237 6.907 15.591 -2.0604 0.0844 -0.3992 +13598TIP3 OH296185 8.460 1.183 12.665 -0.1501 0.0196 -0.4270 +13598TIP3 H196186 8.412 1.124 12.723 0.1673 0.3829 0.2195 +13598TIP3 H296187 8.422 1.168 12.578 -1.5896 0.4393 0.1008 +13599TIP3 OH296188 4.793 8.971 12.936 0.2635 -0.2769 0.4089 +13599TIP3 H196189 4.829 9.050 12.977 -1.1383 -0.0472 1.2950 +13599TIP3 H296190 4.856 8.948 12.868 1.7256 0.4356 1.4669 +13600TIP3 OH296191 2.435 3.753 10.126 0.0015 -0.3493 0.2279 +13600TIP3 H196192 2.429 3.786 10.036 2.4117 -2.0020 -0.6547 +13600TIP3 H296193 2.501 3.809 10.167 0.5349 -0.9876 0.2510 +13601TIP3 OH296194 9.249 7.981 15.125 0.1953 -0.2145 -0.3208 +13601TIP3 H196195 9.161 7.989 15.086 -0.1720 -0.2464 0.4739 +13601TIP3 H296196 9.255 7.890 15.152 -0.1649 0.1357 1.0466 +13602TIP3 OH296197 1.136 6.639 12.582 0.6402 0.1787 1.1900 +13602TIP3 H196198 1.054 6.645 12.533 1.0740 2.9048 0.6116 +13602TIP3 H296199 1.203 6.628 12.514 0.8661 -1.1359 1.5984 +13603TIP3 OH296200 0.372 9.583 10.398 0.0946 -0.6085 -0.0868 +13603TIP3 H196201 0.372 9.567 10.303 -0.0005 1.7226 -0.5422 +13603TIP3 H296202 0.289 9.547 10.428 -1.5332 1.5842 -1.5554 +13604TIP3 OH296203 11.229 3.291 15.313 0.1413 -0.0094 0.2737 +13604TIP3 H196204 11.302 3.292 15.251 2.2151 0.6605 2.5460 +13604TIP3 H296205 11.169 3.357 15.281 0.6995 -0.3004 -1.4809 +13605TIP3 OH296206 7.536 9.693 8.740 0.5709 -0.2866 -0.3631 +13605TIP3 H196207 7.586 9.714 8.661 1.5269 -0.0389 0.2879 +13605TIP3 H296208 7.490 9.774 8.761 1.0404 -0.0652 -0.1620 +13606TIP3 OH296209 2.902 8.952 8.588 0.5591 0.2487 0.1258 +13606TIP3 H196210 2.894 9.011 8.514 0.4434 -0.4374 -0.4255 +13606TIP3 H296211 2.954 9.000 8.652 -0.6290 1.4474 0.2406 +13607TIP3 OH296212 4.588 7.372 9.519 -0.5560 -0.4537 -0.2515 +13607TIP3 H196213 4.648 7.427 9.569 -0.2984 -1.2774 0.3625 +13607TIP3 H296214 4.509 7.425 9.509 -1.1144 -0.7398 2.1649 +13608TIP3 OH296215 9.240 3.677 15.771 0.7571 0.6999 0.2748 +13608TIP3 H196216 9.216 3.750 15.714 1.5552 -0.0696 -1.0887 +13608TIP3 H296217 9.335 3.685 15.781 0.7144 0.4301 0.9671 +13609TIP3 OH296218 7.499 0.857 11.784 -0.4299 0.1360 -0.6849 +13609TIP3 H196219 7.507 0.904 11.702 -0.5077 -0.3676 -0.9873 +13609TIP3 H296220 7.526 0.767 11.764 4.6887 0.9657 0.9459 +13610TIP3 OH296221 8.656 11.137 12.123 -0.0381 0.0111 -0.6377 +13610TIP3 H196222 8.735 11.159 12.072 -0.4920 -0.8519 -1.7666 +13610TIP3 H296223 8.623 11.057 12.081 0.1352 -1.3569 1.6805 +13611TIP3 OH296224 7.646 6.730 10.250 0.4088 0.1099 0.2658 +13611TIP3 H196225 7.683 6.658 10.301 0.2877 -1.1436 -1.3351 +13611TIP3 H296226 7.696 6.807 10.277 -0.0149 -0.3769 2.6371 +13612TIP3 OH296227 4.529 9.175 16.659 0.2746 -0.0361 -0.5888 +13612TIP3 H196228 4.464 9.243 16.675 1.5957 0.9949 0.7786 +13612TIP3 H296229 4.496 9.098 16.705 -0.1295 0.3649 -0.2045 +13613TIP3 OH296230 7.098 1.300 10.185 -0.3791 -0.1072 0.0378 +13613TIP3 H196231 7.163 1.288 10.116 -0.6148 -0.3922 -0.1359 +13613TIP3 H296232 7.049 1.218 10.187 -0.7300 0.1021 0.1702 +13614TIP3 OH296233 3.192 0.980 15.381 0.4297 -0.0930 0.0287 +13614TIP3 H196234 3.097 0.984 15.374 0.3661 -1.0452 0.1514 +13614TIP3 H296235 3.209 0.985 15.475 0.5068 0.2061 -0.0010 +13615TIP3 OH296236 5.282 10.038 14.221 0.1891 -0.0935 -0.0489 +13615TIP3 H196237 5.187 10.030 14.229 0.0431 -0.7348 -1.7936 +13615TIP3 H296238 5.295 10.119 14.171 0.7362 1.3349 2.2667 +13616TIP3 OH296239 2.562 7.026 10.212 0.5850 -0.5562 -0.5242 +13616TIP3 H196240 2.572 7.117 10.185 -1.4048 -0.3638 -0.7343 +13616TIP3 H296241 2.545 6.978 10.131 0.7491 -0.9887 -0.3088 +13617TIP3 OH296242 8.373 8.549 11.792 0.3052 0.2124 0.0725 +13617TIP3 H196243 8.448 8.498 11.821 1.7393 2.2346 0.1391 +13617TIP3 H296244 8.338 8.587 11.872 1.1689 1.7539 -0.2391 +13618TIP3 OH296245 7.033 4.569 9.638 0.5945 -0.2255 0.7034 +13618TIP3 H196246 7.005 4.517 9.713 2.6990 -1.2938 0.8108 +13618TIP3 H296247 7.112 4.615 9.668 1.8107 -1.1071 -0.9601 +13619TIP3 OH296248 7.409 11.550 12.673 0.3464 -0.1674 0.0353 +13619TIP3 H196249 7.342 11.614 12.646 1.5445 1.5944 1.0273 +13619TIP3 H296250 7.394 11.475 12.616 -2.3191 0.2312 0.0665 +13620TIP3 OH296251 6.886 8.493 14.124 -0.0206 0.2886 -0.2302 +13620TIP3 H196252 6.977 8.463 14.121 -0.1997 -0.1952 -1.6176 +13620TIP3 H296253 6.891 8.580 14.163 1.1822 0.7667 -1.3936 +13621TIP3 OH296254 9.303 1.798 14.986 -0.6671 0.0550 -0.7240 +13621TIP3 H196255 9.211 1.791 14.962 -1.0859 1.2937 0.4344 +13621TIP3 H296256 9.318 1.892 14.999 0.3575 -0.2564 0.6081 +13622TIP3 OH296257 0.684 9.262 9.367 0.1930 -0.1125 -0.2557 +13622TIP3 H196258 0.696 9.193 9.432 1.8826 -0.8960 -1.3125 +13622TIP3 H296259 0.707 9.343 9.413 0.5114 -0.5364 0.3468 +13623TIP3 OH296260 7.510 9.655 14.616 0.1156 -0.5389 -0.6017 +13623TIP3 H196261 7.463 9.672 14.698 -1.1414 -0.2158 -1.3595 +13623TIP3 H296262 7.585 9.714 14.619 -0.9858 0.9044 -0.5390 +13624TIP3 OH296263 10.730 5.081 8.892 -0.1135 0.8928 -0.7383 +13624TIP3 H196264 10.743 5.168 8.929 0.4981 0.8959 -0.9407 +13624TIP3 H296265 10.656 5.090 8.833 -1.0861 0.8975 0.4414 +13625TIP3 OH296266 7.332 9.906 11.589 0.2707 0.1726 0.4919 +13625TIP3 H196267 7.419 9.869 11.604 0.6305 0.9833 0.4795 +13625TIP3 H296268 7.281 9.835 11.551 1.3679 0.1243 -0.9459 +13626TIP3 OH296269 6.579 9.600 11.902 -0.1324 0.2147 0.1975 +13626TIP3 H196270 6.618 9.521 11.865 0.8503 -0.0391 1.7031 +13626TIP3 H296271 6.486 9.579 11.910 0.4440 -1.7488 2.7791 +13627TIP3 OH296272 10.451 3.241 13.593 -0.6769 0.0014 0.2789 +13627TIP3 H196273 10.363 3.203 13.595 -1.3070 1.3683 -0.4321 +13627TIP3 H296274 10.441 3.330 13.626 0.0622 0.8395 -1.5679 +13628TIP3 OH296275 0.108 9.644 15.054 0.5512 0.4795 0.0071 +13628TIP3 H196276 0.170 9.625 15.125 -1.3877 -1.0924 1.3769 +13628TIP3 H296277 0.143 9.597 14.978 0.7187 -0.9399 0.9305 +13629TIP3 OH296278 7.359 3.812 9.369 0.2298 -0.0524 0.3844 +13629TIP3 H196279 7.287 3.820 9.306 -0.7857 0.7921 1.5852 +13629TIP3 H296280 7.373 3.902 9.400 2.5942 0.0008 -0.6217 +13630TIP3 OH296281 0.387 6.686 10.756 0.1996 -0.1556 0.0753 +13630TIP3 H196282 0.365 6.774 10.725 0.3749 0.4818 1.6605 +13630TIP3 H296283 0.479 6.693 10.783 0.5538 -1.1400 -0.8411 +13631TIP3 OH296284 8.633 4.732 15.908 -0.0512 0.1881 -0.1035 +13631TIP3 H196285 8.689 4.662 15.939 0.5870 0.7926 0.1201 +13631TIP3 H296286 8.544 4.697 15.918 0.2763 -0.7893 -0.5105 +13632TIP3 OH296287 9.981 3.491 12.627 0.1032 0.6972 -0.4567 +13632TIP3 H196288 10.033 3.411 12.619 -0.0563 0.6920 -1.5302 +13632TIP3 H296289 9.961 3.516 12.537 -2.6401 0.1062 -0.0936 +13633TIP3 OH296290 3.900 10.848 10.693 0.4596 -0.3496 0.3820 +13633TIP3 H196291 3.961 10.776 10.712 -0.5353 -0.8905 1.7639 +13633TIP3 H296292 3.872 10.832 10.603 1.6031 -0.6446 0.0500 +13634TIP3 OH296293 8.046 8.066 14.867 0.1669 0.1249 0.3751 +13634TIP3 H196294 8.128 8.065 14.817 0.7341 -1.7079 1.2460 +13634TIP3 H296295 8.074 8.058 14.958 -0.9552 0.3164 0.7536 +13635TIP3 OH296296 6.555 8.690 11.741 0.4522 -0.5581 -0.7490 +13635TIP3 H196297 6.550 8.600 11.773 -0.7359 0.2567 1.5772 +13635TIP3 H296298 6.463 8.716 11.727 0.2288 1.7377 3.3528 +13636TIP3 OH296299 8.097 11.616 12.680 0.1668 0.5142 -0.0670 +13636TIP3 H196300 8.171 11.593 12.735 -0.1380 0.4857 0.3344 +13636TIP3 H296301 8.136 11.646 12.598 0.6337 0.9410 0.3084 +13637TIP3 OH296302 7.904 7.909 10.581 0.4798 -0.1409 -0.6511 +13637TIP3 H196303 7.907 7.868 10.495 0.2343 -1.2142 -0.1740 +13637TIP3 H296304 7.953 7.849 10.638 -2.8400 -1.7599 0.8130 +13638TIP3 OH296305 4.087 9.066 9.537 0.1880 0.6738 -0.0956 +13638TIP3 H196306 4.096 9.086 9.630 0.0094 1.1749 -0.1876 +13638TIP3 H296307 4.157 9.116 9.495 2.2893 -1.8509 0.0571 +13639TIP3 OH296308 5.830 6.783 13.356 -0.0009 -0.4645 0.1201 +13639TIP3 H196309 5.875 6.709 13.397 -1.7277 -1.8221 -0.3280 +13639TIP3 H296310 5.771 6.743 13.292 -1.5993 1.2294 0.4588 +13640TIP3 OH296311 11.657 3.908 8.508 -0.1211 0.3178 0.0411 +13640TIP3 H196312 11.623 3.973 8.446 -1.3544 -0.2804 0.0615 +13640TIP3 H296313 11.701 3.960 8.575 0.6300 1.0136 -0.9555 +13641TIP3 OH296314 7.418 4.738 10.956 -0.1509 -0.2661 -0.2814 +13641TIP3 H196315 7.323 4.744 10.969 -0.2910 -0.8619 -0.9291 +13641TIP3 H296316 7.427 4.681 10.880 0.7804 -2.1466 1.1384 +13642TIP3 OH296317 6.058 2.665 11.156 0.2629 0.6130 0.0366 +13642TIP3 H196318 5.967 2.691 11.142 0.4673 1.4572 0.2411 +13642TIP3 H296319 6.053 2.577 11.193 -0.4420 0.3370 -0.6871 +13643TIP3 OH296320 9.487 8.156 9.946 -0.3736 -0.4198 0.0899 +13643TIP3 H196321 9.481 8.250 9.962 -0.6388 -0.0795 -1.7939 +13643TIP3 H296322 9.571 8.130 9.982 -1.3847 -0.0255 3.0181 +13644TIP3 OH296323 8.513 6.365 15.949 0.2082 -0.1386 -0.4637 +13644TIP3 H196324 8.554 6.427 15.890 0.0204 -0.2890 -0.7584 +13644TIP3 H296325 8.493 6.415 16.028 -1.5078 0.6313 -1.3307 +13645TIP3 OH296326 3.270 3.509 11.028 -0.0737 0.3633 -0.1065 +13645TIP3 H196327 3.345 3.468 11.070 -0.6650 -0.2824 0.3341 +13645TIP3 H296328 3.197 3.449 11.043 -0.6283 0.8534 -0.7493 +13646TIP3 OH296329 0.829 6.644 12.575 0.4793 -1.3099 -0.2994 +13646TIP3 H196330 0.796 6.626 12.663 0.9918 -0.2351 0.1379 +13646TIP3 H296331 0.792 6.575 12.520 0.8260 -2.4907 0.8998 +13647TIP3 OH296332 9.725 2.777 16.235 0.6841 0.0898 0.1871 +13647TIP3 H196333 9.728 2.856 16.180 2.2145 -0.2203 -0.2128 +13647TIP3 H296334 9.632 2.767 16.256 0.4378 1.9575 0.2022 +13648TIP3 OH296335 8.023 7.566 11.559 -0.4653 -0.0659 -0.2521 +13648TIP3 H196336 8.106 7.587 11.603 0.3639 -2.2473 -0.6807 +13648TIP3 H296337 7.960 7.555 11.630 0.2462 -0.9720 0.2594 +13649TIP3 OH296338 6.804 0.326 11.386 -0.0274 -0.3981 0.0330 +13649TIP3 H196339 6.754 0.407 11.389 -0.7660 -0.8612 0.7256 +13649TIP3 H296340 6.896 0.354 11.395 -0.3006 0.3321 0.6547 +13650TIP3 OH296341 9.771 0.918 12.298 -0.0222 0.0122 -0.2290 +13650TIP3 H196342 9.704 0.954 12.239 -0.3092 -2.8331 -1.8261 +13650TIP3 H296343 9.845 0.898 12.241 1.1798 0.6269 1.0683 +13651TIP3 OH296344 7.737 7.420 11.289 -0.6749 0.6386 0.3278 +13651TIP3 H196345 7.754 7.478 11.214 -0.6648 0.2611 0.0341 +13651TIP3 H296346 7.685 7.348 11.252 -0.6130 0.4175 0.6703 +13652TIP3 OH296347 5.843 7.812 11.561 -0.1036 -0.2396 -0.3842 +13652TIP3 H196348 5.883 7.853 11.484 -0.9157 -1.0805 -1.2744 +13652TIP3 H296349 5.909 7.752 11.594 0.2695 0.1689 -0.3707 +13653TIP3 OH296350 7.362 3.106 9.999 0.0225 0.2580 0.4531 +13653TIP3 H196351 7.449 3.104 9.961 -0.7823 0.6254 -1.5284 +13653TIP3 H296352 7.346 3.016 10.028 0.2230 -0.3563 -1.2278 +13654TIP3 OH296353 1.285 2.447 12.412 -0.5880 -0.3843 -0.4335 +13654TIP3 H196354 1.299 2.458 12.318 0.7292 1.8496 -0.0553 +13654TIP3 H296355 1.255 2.532 12.442 0.7734 -0.5027 1.4309 +13655TIP3 OH296356 5.865 5.844 8.794 -0.4740 0.2737 -0.4007 +13655TIP3 H196357 5.877 5.767 8.739 1.1422 0.0778 0.1874 +13655TIP3 H296358 5.775 5.836 8.826 -0.2295 -1.5698 -0.0741 +13656TIP3 OH296359 8.510 9.109 8.755 0.3012 0.0029 0.4330 +13656TIP3 H196360 8.566 9.119 8.832 1.1292 -0.1791 -0.1316 +13656TIP3 H296361 8.503 9.197 8.718 1.4806 -0.2086 -0.3472 +13657TIP3 OH296362 7.766 4.864 14.149 0.3104 0.0108 -0.3644 +13657TIP3 H196363 7.787 4.927 14.218 -0.5797 0.2656 -0.3114 +13657TIP3 H296364 7.777 4.914 14.068 1.0541 -0.2000 -0.4007 +13658TIP3 OH296365 8.221 2.365 8.290 -1.0000 0.2752 0.3746 +13658TIP3 H196366 8.177 2.281 8.302 1.9746 -1.5638 -0.4867 +13658TIP3 H296367 8.214 2.382 8.196 0.0982 -0.0417 0.2292 +13659TIP3 OH296368 1.626 -0.036 7.735 0.0597 0.2930 -0.1875 +13659TIP3 H196369 1.574 0.042 7.717 0.7528 0.3207 -2.3863 +13659TIP3 H296370 1.716 -0.004 7.737 0.2943 -0.3567 -0.4144 +13660TIP3 OH296371 5.807 0.597 15.800 -0.0574 0.1394 -0.2264 +13660TIP3 H196372 5.896 0.593 15.836 -0.1070 1.4956 0.0700 +13660TIP3 H296373 5.817 0.637 15.714 -0.4346 0.7309 0.0002 +13661TIP3 OH296374 7.263 1.660 14.974 -0.1234 -0.2580 -0.2383 +13661TIP3 H196375 7.260 1.637 15.066 0.5273 0.2413 -0.0835 +13661TIP3 H296376 7.186 1.619 14.936 0.7925 -2.4182 0.0824 +13662TIP3 OH296377 1.833 1.290 10.066 0.3397 -0.2217 0.0335 +13662TIP3 H196378 1.828 1.297 10.161 0.3237 -1.2039 0.1059 +13662TIP3 H296379 1.761 1.232 10.041 0.0010 0.4557 -0.6401 +13663TIP3 OH296380 5.082 10.399 11.090 0.8336 -0.4679 -0.1849 +13663TIP3 H196381 5.079 10.306 11.069 -0.9873 -0.7418 1.0692 +13663TIP3 H296382 5.175 10.421 11.088 1.2739 -2.2148 -0.8378 +13664TIP3 OH296383 2.151 9.134 9.173 0.2507 0.1957 -0.4697 +13664TIP3 H196384 2.227 9.087 9.208 -0.1670 -0.0363 0.1498 +13664TIP3 H296385 2.081 9.069 9.173 -0.0684 0.5345 -0.5845 +13665TIP3 OH296386 3.039 7.864 14.519 -0.3993 -0.0199 0.0551 +13665TIP3 H196387 2.987 7.817 14.454 -0.7420 0.2179 0.1505 +13665TIP3 H296388 3.003 7.953 14.517 0.8731 0.5068 -0.8275 +13666TIP3 OH296389 1.606 5.166 0.578 0.0918 0.5075 -0.1692 +13666TIP3 H196390 1.669 5.157 0.650 1.7812 -0.6554 -1.6789 +13666TIP3 H296391 1.618 5.256 0.547 0.9251 0.3637 -0.3069 +13667TIP3 OH296392 11.517 5.143 15.470 0.2486 0.1492 -0.0823 +13667TIP3 H196393 11.566 5.189 15.537 0.7091 -1.4724 0.7401 +13667TIP3 H296394 11.521 5.051 15.496 -0.8775 -0.3385 -1.5006 +13668TIP3 OH296395 2.917 2.105 9.557 -0.1043 -0.4778 0.4033 +13668TIP3 H196396 2.956 2.142 9.478 -0.7027 1.6753 1.0473 +13668TIP3 H296397 2.992 2.082 9.612 0.3896 1.9615 0.8922 +13669TIP3 OH296398 4.408 9.391 8.597 0.0318 -0.0163 0.0154 +13669TIP3 H196399 4.460 9.458 8.551 -0.3053 0.5003 0.3712 +13669TIP3 H296400 4.317 9.415 8.580 -0.1020 -0.7346 -0.3379 +13670TIP3 OH296401 4.924 9.659 11.704 -0.2497 0.1652 -0.5448 +13670TIP3 H196402 4.869 9.734 11.729 -2.1908 -0.8803 -1.4403 +13670TIP3 H296403 4.862 9.586 11.695 1.5004 -1.4173 -0.2793 +13671TIP3 OH296404 6.728 7.243 14.083 -0.2540 0.2188 -0.3845 +13671TIP3 H196405 6.753 7.275 14.170 1.0354 0.8981 -0.9664 +13671TIP3 H296406 6.685 7.318 14.042 2.1155 1.0639 -1.4886 +13672TIP3 OH296407 6.821 4.184 8.926 -0.5940 -0.5743 1.1022 +13672TIP3 H196408 6.816 4.267 8.880 -0.0596 -0.1012 1.8812 +13672TIP3 H296409 6.733 4.172 8.963 -0.7006 -0.4114 0.9055 +13673TIP3 OH296410 6.770 0.828 8.792 0.4519 0.5569 0.1190 +13673TIP3 H196411 6.726 0.891 8.735 0.9683 -0.6793 -1.7411 +13673TIP3 H296412 6.795 0.879 8.869 0.0275 2.4001 -0.9004 +13674TIP3 OH296413 1.571 1.291 12.789 0.2643 -0.4223 0.1026 +13674TIP3 H196414 1.488 1.337 12.804 -0.1833 -1.4161 0.8299 +13674TIP3 H296415 1.545 1.202 12.765 1.1112 -0.7771 0.4391 +13675TIP3 OH296416 10.630 4.889 14.372 -0.4331 -0.6276 0.0475 +13675TIP3 H196417 10.568 4.822 14.401 0.8213 -1.8221 0.1188 +13675TIP3 H296418 10.576 4.962 14.342 -1.8582 -1.7377 -0.1748 +13676TIP3 OH296419 6.807 9.816 15.599 -0.5482 -0.2210 0.1680 +13676TIP3 H196420 6.795 9.748 15.532 -0.3558 -0.8650 0.7808 +13676TIP3 H296421 6.902 9.834 15.599 -0.6333 0.2635 -0.1917 +13677TIP3 OH296422 1.680 5.031 13.409 -0.4855 0.4880 -0.0305 +13677TIP3 H196423 1.649 5.059 13.495 -1.5867 -1.0270 0.1072 +13677TIP3 H296424 1.612 5.061 13.348 -1.2732 -1.0748 0.0256 +13678TIP3 OH296425 7.572 7.491 13.215 -0.4839 -0.3724 -0.0412 +13678TIP3 H196426 7.520 7.431 13.162 -0.4846 -0.5286 0.1342 +13678TIP3 H296427 7.612 7.435 13.283 0.5098 -0.3900 -0.6147 +13679TIP3 OH296428 10.384 10.918 8.590 0.3316 -0.3042 0.3407 +13679TIP3 H196429 10.342 10.874 8.516 -1.6615 0.1865 1.1084 +13679TIP3 H296430 10.339 11.003 8.595 -1.7471 -1.4055 3.8043 +13680TIP3 OH296431 0.606 0.319 12.114 -0.0656 -0.0829 -0.4924 +13680TIP3 H196432 0.683 0.374 12.102 0.0947 0.0773 1.0636 +13680TIP3 H296433 0.640 0.237 12.151 -0.3416 -1.1290 -2.4530 +13681TIP3 OH296434 0.082 5.250 13.279 0.3192 0.4796 0.0965 +13681TIP3 H196435 -0.012 5.237 13.292 -0.0352 0.4213 -2.2127 +13681TIP3 H296436 0.105 5.318 13.343 -0.9699 -0.4579 1.6439 +13682TIP3 OH296437 3.891 9.577 14.421 0.3657 0.8780 0.0700 +13682TIP3 H196438 3.934 9.532 14.349 2.0340 -1.0713 2.1312 +13682TIP3 H296439 3.797 9.565 14.405 0.6962 -2.6406 -0.0209 +13683TIP3 OH296440 9.060 1.949 9.899 0.8089 -0.3554 -0.4760 +13683TIP3 H196441 9.026 2.026 9.853 1.2118 1.0660 1.5033 +13683TIP3 H296442 9.073 1.884 9.830 2.1566 1.9212 -2.5026 +13684TIP3 OH296443 7.811 10.100 12.761 -0.0226 -0.1498 -0.0399 +13684TIP3 H196444 7.848 10.187 12.745 1.9203 -0.4668 2.2368 +13684TIP3 H296445 7.819 10.055 12.677 0.8626 1.1931 -0.7027 +13685TIP3 OH296446 2.066 7.777 11.458 -0.5437 -0.5550 0.0720 +13685TIP3 H196447 2.020 7.696 11.437 0.7626 -1.4544 0.5723 +13685TIP3 H296448 2.011 7.820 11.524 -2.1325 -0.1422 -1.4615 +13686TIP3 OH296449 4.325 9.479 13.302 0.3944 0.1678 0.0730 +13686TIP3 H196450 4.287 9.395 13.277 2.1894 -0.1167 -1.9073 +13686TIP3 H296451 4.274 9.544 13.254 -0.7895 0.2562 1.3646 +13687TIP3 OH296452 11.325 11.553 15.535 -0.0142 0.0463 -0.0880 +13687TIP3 H196453 11.318 11.589 15.447 -1.6216 1.9464 0.7512 +13687TIP3 H296454 11.246 11.581 15.579 0.6223 -1.0851 1.9175 +13688TIP3 OH296455 0.594 10.486 8.664 0.3055 -0.3664 -0.5601 +13688TIP3 H196456 0.514 10.484 8.715 0.5470 3.5153 0.3131 +13688TIP3 H296457 0.585 10.564 8.608 2.5672 -1.0599 -2.0405 +13689TIP3 OH296458 7.224 0.085 11.320 0.3029 0.4550 0.1802 +13689TIP3 H196459 7.313 0.060 11.296 0.0917 0.5739 -0.7785 +13689TIP3 H296460 7.209 0.044 11.405 1.9153 1.9278 1.2262 +13690TIP3 OH296461 8.186 1.732 13.678 0.5893 -0.4562 -0.0650 +13690TIP3 H196462 8.196 1.657 13.737 1.2152 -1.8182 -1.8471 +13690TIP3 H296463 8.094 1.730 13.652 0.6519 -0.7216 -0.2656 +13691TIP3 OH296464 7.611 2.095 10.330 0.2478 0.2652 -0.2338 +13691TIP3 H196465 7.629 2.171 10.386 -2.2726 1.0209 -0.2994 +13691TIP3 H296466 7.613 2.131 10.241 -0.7508 0.2423 -0.2766 +13692TIP3 OH296467 2.096 10.404 14.567 0.3607 -0.2214 -0.1959 +13692TIP3 H196468 2.054 10.487 14.589 0.4272 -0.3140 0.3027 +13692TIP3 H296469 2.189 10.419 14.584 0.2844 -0.6289 0.6634 +13693TIP3 OH296470 1.254 10.833 11.406 -0.2429 0.3751 0.2086 +13693TIP3 H196471 1.329 10.839 11.464 -1.7271 0.5382 2.2187 +13693TIP3 H296472 1.236 10.923 11.380 -0.8720 0.5795 1.2925 +13694TIP3 OH296473 1.398 9.674 13.335 -0.1019 0.0845 0.0584 +13694TIP3 H196474 1.446 9.739 13.385 -1.5271 -0.1893 1.9220 +13694TIP3 H296475 1.326 9.647 13.393 0.3283 -3.0412 -0.6486 +13695TIP3 OH296476 5.197 4.833 10.511 0.1844 -0.0375 -0.0433 +13695TIP3 H196477 5.142 4.828 10.589 -0.2798 0.1779 -0.3558 +13695TIP3 H296478 5.225 4.743 10.495 0.7659 -0.0070 0.7103 +13696TIP3 OH296479 10.719 9.234 9.812 -0.5668 0.1536 -0.0234 +13696TIP3 H196480 10.772 9.155 9.827 -0.9034 -0.3180 -1.1707 +13696TIP3 H296481 10.779 9.307 9.831 0.0865 -0.3785 0.0057 +13697TIP3 OH296482 0.157 10.020 8.427 -0.1319 0.2765 0.1775 +13697TIP3 H196483 0.210 10.057 8.356 2.9228 -2.5386 0.7406 +13697TIP3 H296484 0.116 10.096 8.468 1.1156 2.3847 -2.1650 +13698TIP3 OH296485 11.639 10.229 8.183 -0.2104 0.3053 -0.5633 +13698TIP3 H196486 11.571 10.288 8.153 0.9540 1.4271 -1.1156 +13698TIP3 H296487 11.615 10.143 8.148 -1.1870 0.7346 -0.9502 +13699TIP3 OH296488 4.374 6.189 8.934 0.3803 0.0369 0.1844 +13699TIP3 H196489 4.393 6.281 8.919 1.8624 -0.3830 -0.7755 +13699TIP3 H296490 4.318 6.164 8.860 0.3913 0.0514 0.1704 +13700TIP3 OH296491 8.560 2.102 8.663 -0.2117 0.1219 0.0099 +13700TIP3 H196492 8.504 2.085 8.738 -0.5031 -0.1316 -0.2593 +13700TIP3 H296493 8.500 2.130 8.594 0.0315 0.1938 -0.1753 +13701TIP3 OH296494 9.449 7.346 9.677 0.1274 -0.3836 -0.6195 +13701TIP3 H196495 9.486 7.433 9.695 -1.6382 -0.1000 2.3751 +13701TIP3 H296496 9.491 7.289 9.741 -0.3228 -1.2982 -1.1251 +13702TIP3 OH296497 6.925 0.099 14.191 0.4301 -0.1812 0.8022 +13702TIP3 H196498 6.869 0.084 14.116 0.2582 -0.0968 0.9125 +13702TIP3 H296499 6.993 0.158 14.159 -0.9178 1.7134 1.2845 +13703TIP3 OH296500 8.752 10.732 10.048 -0.0686 -0.1469 0.0912 +13703TIP3 H196501 8.709 10.816 10.063 -0.9981 -0.6357 0.2344 +13703TIP3 H296502 8.687 10.667 10.076 0.1851 -0.9362 -1.0912 +13704TIP3 OH296503 1.330 9.132 13.737 0.3287 -0.0025 0.6455 +13704TIP3 H196504 1.264 9.201 13.738 1.6364 1.2741 1.9240 +13704TIP3 H296505 1.305 9.074 13.809 1.0639 0.9587 1.6951 +13705TIP3 OH296506 5.539 2.358 13.221 0.3363 -0.3122 0.2968 +13705TIP3 H196507 5.479 2.420 13.264 -1.1828 -1.7204 0.2787 +13705TIP3 H296508 5.569 2.302 13.293 0.9358 -0.1860 0.1483 +13706TIP3 OH296509 11.575 9.019 13.420 -0.5675 0.0369 0.0022 +13706TIP3 H196510 11.599 9.100 13.465 1.4537 -0.6861 0.3526 +13706TIP3 H296511 11.489 8.996 13.455 -1.3898 2.2319 -0.4368 +13707TIP3 OH296512 6.502 11.592 16.476 -0.3041 0.3856 0.3487 +13707TIP3 H196513 6.510 11.566 16.384 1.4416 0.8339 0.3499 +13707TIP3 H296514 6.470 11.682 16.473 -0.0041 0.4877 0.1657 +13708TIP3 OH296515 3.606 5.064 14.422 -0.3868 0.0169 -0.3885 +13708TIP3 H196516 3.600 4.979 14.465 0.0830 0.4754 0.6328 +13708TIP3 H296517 3.686 5.061 14.371 -0.0874 0.0224 0.0744 +13709TIP3 OH296518 7.369 2.929 12.103 -0.0077 -0.4028 -0.3463 +13709TIP3 H196519 7.449 2.930 12.050 -0.8585 -0.3396 -1.6767 +13709TIP3 H296520 7.364 2.839 12.136 -0.0919 -0.8040 -1.4022 +13710TIP3 OH296521 10.041 11.007 13.708 -0.6865 -0.1274 0.2049 +13710TIP3 H196522 10.060 11.002 13.614 -2.3259 -0.1652 -0.1479 +13710TIP3 H296523 9.974 10.940 13.723 0.6732 -1.2498 1.7406 +13711TIP3 OH296524 1.662 9.189 9.856 0.4245 -0.0917 0.2972 +13711TIP3 H196525 1.655 9.137 9.936 1.7396 -1.3749 -0.3840 +13711TIP3 H296526 1.572 9.217 9.838 -0.2962 -1.9107 0.8370 +13712TIP3 OH296527 4.550 3.632 9.862 -0.0390 -0.1080 -0.1943 +13712TIP3 H196528 4.575 3.539 9.863 -0.5175 -0.2331 0.5933 +13712TIP3 H296529 4.502 3.645 9.943 -2.2404 0.1920 -1.4524 +13713TIP3 OH296530 5.237 10.437 12.336 1.0234 -0.6930 -0.0565 +13713TIP3 H196531 5.292 10.397 12.404 1.0385 1.6015 1.4281 +13713TIP3 H296532 5.154 10.390 12.341 2.6006 -4.0272 -2.1405 +13714TIP3 OH296533 3.448 0.066 10.647 -0.1581 -0.0803 -0.6174 +13714TIP3 H196534 3.532 0.083 10.604 -0.9068 -0.4776 -2.3172 +13714TIP3 H296535 3.384 0.112 10.593 -1.6129 -3.7490 -2.2796 +13715TIP3 OH296536 3.605 1.470 8.972 -0.0257 -0.7389 0.0853 +13715TIP3 H196537 3.643 1.382 8.967 -1.0583 -1.2180 0.3667 +13715TIP3 H296538 3.514 1.455 8.998 -0.5566 0.3442 -1.0413 +13716TIP3 OH296539 4.714 9.338 16.545 0.3100 -0.4583 -0.3101 +13716TIP3 H196540 4.656 9.397 16.497 -0.4398 -1.9757 -1.3905 +13716TIP3 H296541 4.657 9.267 16.575 1.2690 -0.9652 0.3783 +13717TIP3 OH296542 3.663 9.677 11.104 0.0949 -0.1240 -0.1831 +13717TIP3 H196543 3.616 9.626 11.170 0.3154 -0.7045 -0.4672 +13717TIP3 H296544 3.603 9.679 11.029 -0.9613 2.0966 0.6187 +13718TIP3 OH296545 11.163 6.069 9.608 -0.5487 0.2264 -0.1549 +13718TIP3 H196546 11.164 6.042 9.700 1.1276 -0.4716 -0.3385 +13718TIP3 H296547 11.252 6.102 9.592 -1.1911 1.5788 -1.1951 +13719TIP3 OH296548 0.495 0.462 9.112 -0.2861 -0.6070 -0.2407 +13719TIP3 H196549 0.518 0.373 9.084 -0.8440 -0.6677 -0.5164 +13719TIP3 H296550 0.414 0.451 9.161 -1.8899 0.0829 -2.6232 +13720TIP3 OH296551 9.721 7.129 7.077 -0.2804 0.1226 0.1460 +13720TIP3 H196552 9.656 7.058 7.071 0.2129 -0.3826 0.6810 +13720TIP3 H296553 9.805 7.084 7.084 0.1279 0.7783 -0.4665 +13721TIP3 OH296554 0.913 0.605 13.828 -0.1468 -0.6069 0.1969 +13721TIP3 H196555 0.847 0.636 13.889 -0.9012 -1.7247 -0.0194 +13721TIP3 H296556 0.876 0.525 13.790 0.2648 0.0625 -1.7595 +13722TIP3 OH296557 10.162 0.730 13.056 0.1355 -0.4605 0.1375 +13722TIP3 H196558 10.252 0.748 13.085 0.7750 -1.4122 -1.1965 +13722TIP3 H296559 10.138 0.807 13.005 0.7733 -0.8662 -0.7949 +13723TIP3 OH296560 2.284 3.539 11.991 -0.0304 -0.4693 0.1016 +13723TIP3 H196561 2.260 3.496 11.910 0.8984 -0.3557 -0.2467 +13723TIP3 H296562 2.308 3.628 11.965 -0.5146 -0.1847 0.6132 +13724TIP3 OH296563 4.372 7.315 8.645 -0.1898 -0.1030 0.3551 +13724TIP3 H196564 4.419 7.248 8.596 0.0457 0.0725 0.3363 +13724TIP3 H296565 4.438 7.382 8.663 -0.8692 1.1134 -1.4330 +13725TIP3 OH296566 3.089 6.462 13.878 0.4067 -0.6141 0.4085 +13725TIP3 H196567 3.010 6.408 13.874 0.8526 -1.2540 -0.0775 +13725TIP3 H296568 3.058 6.551 13.864 -0.4213 -0.6553 1.7838 +13726TIP3 OH296569 5.202 2.400 14.094 0.4128 -0.3103 -0.1166 +13726TIP3 H196570 5.290 2.426 14.123 0.8527 -1.4427 -0.3515 +13726TIP3 H296571 5.147 2.407 14.172 0.7173 0.3658 0.0449 +13727TIP3 OH296572 11.279 4.953 12.762 -0.4807 0.3492 -0.2618 +13727TIP3 H196573 11.218 5.021 12.733 -0.6337 0.0370 -0.6870 +13727TIP3 H296574 11.344 4.949 12.692 0.4778 1.2298 0.5617 +13728TIP3 OH296575 3.858 0.215 11.941 0.6334 -0.5328 0.2204 +13728TIP3 H196576 3.780 0.240 11.892 0.5328 2.0000 1.5121 +13728TIP3 H296577 3.825 0.186 12.026 1.0475 0.5373 0.7682 +13729TIP3 OH296578 0.395 9.168 13.445 -0.1151 -0.2134 0.4730 +13729TIP3 H196579 0.420 9.239 13.385 0.6134 -0.9133 -0.0824 +13729TIP3 H296580 0.411 9.203 13.532 -1.9434 1.1151 0.3288 +13730TIP3 OH296581 9.647 5.036 10.042 -0.2490 0.7276 -0.3963 +13730TIP3 H196582 9.627 5.047 9.950 0.2802 -1.5010 -0.8340 +13730TIP3 H296583 9.648 4.941 10.056 0.4677 0.9784 1.7159 +13731TIP3 OH296584 7.364 4.594 12.542 -0.1185 0.1428 -0.4442 +13731TIP3 H196585 7.457 4.570 12.537 0.0681 0.3940 1.2598 +13731TIP3 H296586 7.354 4.665 12.478 0.2624 -1.5255 -2.4895 +13732TIP3 OH296587 5.220 11.520 12.967 0.7054 0.4249 0.0563 +13732TIP3 H196588 5.232 11.614 12.966 0.9874 0.3944 -1.0361 +13732TIP3 H296589 5.125 11.508 12.969 0.6742 0.6955 2.2441 +13733TIP3 OH296590 1.962 9.459 8.859 -0.5155 0.3702 0.3284 +13733TIP3 H196591 1.968 9.555 8.860 -1.9981 0.4866 0.5543 +13733TIP3 H296592 2.021 9.431 8.929 1.9992 0.9214 -1.4262 +13734TIP3 OH296593 3.074 8.606 15.393 0.1278 -0.7168 0.1111 +13734TIP3 H196594 2.993 8.631 15.437 -0.5731 -0.9735 -0.9787 +13734TIP3 H296595 3.133 8.680 15.407 -0.6438 -0.0789 0.0787 +13735TIP3 OH296596 5.067 10.861 14.883 -0.7459 -0.3017 0.0990 +13735TIP3 H196597 5.100 10.917 14.812 1.6553 -0.4571 1.0118 +13735TIP3 H296598 4.988 10.821 14.846 -0.8291 1.3320 -1.6697 +13736TIP3 OH296599 7.026 7.290 15.012 0.3663 -0.5601 0.1635 +13736TIP3 H196600 6.952 7.246 14.968 0.5667 -1.4682 0.7099 +13736TIP3 H296601 7.018 7.382 14.985 -2.1347 -0.2039 1.7121 +13737TIP3 OH296602 9.797 3.269 12.403 -0.3391 0.1454 0.1665 +13737TIP3 H196603 9.707 3.240 12.387 -0.2726 -0.8345 1.3881 +13737TIP3 H296604 9.851 3.196 12.374 -0.0013 0.2846 0.4327 +13738TIP3 OH296605 8.381 9.920 14.202 -0.1191 -0.3958 0.0922 +13738TIP3 H196606 8.463 9.946 14.160 -0.0748 -1.8772 -0.8408 +13738TIP3 H296607 8.407 9.854 14.266 -0.6417 -1.8252 -1.0910 +13739TIP3 OH296608 2.441 6.826 10.346 0.6502 -0.5140 0.3253 +13739TIP3 H196609 2.500 6.899 10.330 1.0718 -0.7299 0.8686 +13739TIP3 H296610 2.461 6.763 10.277 0.0654 0.0094 -0.3337 +13740TIP3 OH296611 9.350 6.311 12.963 0.3352 -0.4537 0.2252 +13740TIP3 H196612 9.299 6.334 12.885 0.1611 1.4741 0.8745 +13740TIP3 H296613 9.413 6.246 12.932 1.4452 1.5224 -1.9694 +13741TIP3 OH296614 5.959 3.152 10.311 -0.2758 0.2469 0.0264 +13741TIP3 H196615 5.952 3.075 10.367 1.2181 0.5108 0.6315 +13741TIP3 H296616 5.955 3.118 10.222 -0.9519 -0.3675 0.2815 +13742TIP3 OH296617 6.709 2.869 14.987 -0.2630 -0.0152 0.0422 +13742TIP3 H196618 6.735 2.831 14.903 -2.7970 0.1683 -0.8935 +13742TIP3 H296619 6.764 2.946 14.996 1.4891 -1.1417 -0.4151 +13743TIP3 OH296620 3.239 4.948 12.401 -1.1307 0.5302 0.5176 +13743TIP3 H196621 3.201 4.932 12.315 -0.0671 -0.1839 0.1621 +13743TIP3 H296622 3.226 4.865 12.449 -1.6310 0.8894 1.0188 +13744TIP3 OH296623 5.804 4.722 10.449 0.0283 -0.1543 -0.0004 +13744TIP3 H196624 5.885 4.671 10.447 0.1244 0.0172 -0.6842 +13744TIP3 H296625 5.792 4.751 10.359 -0.2561 0.6661 0.2952 +13745TIP3 OH296626 1.027 0.214 13.679 -0.7536 0.0555 0.3668 +13745TIP3 H196627 1.029 0.300 13.636 0.4026 0.3802 1.0213 +13745TIP3 H296628 1.069 0.155 13.617 -0.0464 0.3110 0.5853 +13746TIP3 OH296629 9.731 1.761 13.578 -0.5573 0.4633 -0.1935 +13746TIP3 H196630 9.821 1.794 13.575 0.4808 -2.0807 0.3015 +13746TIP3 H296631 9.716 1.721 13.492 0.2220 -2.3548 0.8635 +13747TIP3 OH296632 5.994 11.014 14.849 0.4798 0.4528 -0.3609 +13747TIP3 H196633 6.088 10.998 14.862 0.5732 1.8867 1.0831 +13747TIP3 H296634 5.951 10.948 14.902 0.6266 -0.6283 -1.5417 +13748TIP3 OH296635 6.386 6.601 15.250 -0.0943 0.2013 -0.6685 +13748TIP3 H196636 6.385 6.506 15.254 0.3715 0.2126 -0.2138 +13748TIP3 H296637 6.417 6.629 15.336 1.9661 0.7001 -1.5199 +13749TIP3 OH296638 6.779 4.798 13.723 -0.3013 -0.7082 0.1669 +13749TIP3 H196639 6.741 4.868 13.775 -2.2518 -0.5333 -1.3775 +13749TIP3 H296640 6.724 4.722 13.742 -0.5556 -0.8347 -0.9978 +13750TIP3 OH296641 5.953 11.220 8.560 -0.2603 0.1926 -0.7906 +13750TIP3 H196642 6.020 11.153 8.546 -0.5425 0.2078 -2.5117 +13750TIP3 H296643 5.991 11.299 8.522 -0.4476 0.7019 0.0664 +13751TIP3 OH296644 4.378 1.968 8.819 0.2107 -0.3950 -0.3829 +13751TIP3 H196645 4.340 1.982 8.732 0.6131 -0.2379 -0.5328 +13751TIP3 H296646 4.310 1.996 8.879 0.8175 1.7939 -0.6598 +13752TIP3 OH296647 10.677 9.053 12.689 0.0733 0.1805 -0.0888 +13752TIP3 H196648 10.601 9.107 12.666 1.0801 1.0567 -1.4960 +13752TIP3 H296649 10.725 9.044 12.607 0.8510 -1.4182 0.5134 +13753TIP3 OH296650 11.533 6.948 10.119 0.3693 -0.3154 0.1133 +13753TIP3 H196651 11.480 6.868 10.112 0.7050 -0.5898 0.5958 +13753TIP3 H296652 11.575 6.956 10.034 0.1371 -0.5195 -0.0219 +13754TIP3 OH296653 10.399 3.811 12.301 0.4322 -0.0626 0.4881 +13754TIP3 H196654 10.374 3.792 12.210 -0.5758 1.1308 0.4957 +13754TIP3 H296655 10.371 3.901 12.315 1.6572 0.1705 1.6269 +13755TIP3 OH296656 8.836 0.823 10.385 0.6875 -0.3034 -0.1184 +13755TIP3 H196657 8.757 0.820 10.331 -0.6895 1.0244 1.6712 +13755TIP3 H296658 8.836 0.740 10.432 0.2181 -0.2149 0.0407 +13756TIP3 OH296659 9.566 6.571 10.931 -0.2212 -0.1832 0.0016 +13756TIP3 H196660 9.628 6.515 10.886 -1.1794 -0.4436 -1.0502 +13756TIP3 H296661 9.617 6.615 10.999 0.6752 -1.8480 0.4447 +13757TIP3 OH296662 10.152 0.009 9.219 0.0421 -0.4804 -0.0240 +13757TIP3 H196663 10.217 0.063 9.266 0.2792 -0.6869 -0.1112 +13757TIP3 H296664 10.182 0.009 9.128 -1.6732 1.8419 -0.6908 +13758TIP3 OH296665 1.078 4.826 14.041 0.6859 0.1097 -0.0129 +13758TIP3 H196666 1.066 4.919 14.061 -0.1719 -0.3593 1.8786 +13758TIP3 H296667 1.173 4.816 14.032 0.7720 1.2016 -0.5061 +13759TIP3 OH296668 9.712 3.231 11.344 0.3502 0.1105 0.2040 +13759TIP3 H196669 9.780 3.211 11.408 -0.6575 -1.8393 0.7579 +13759TIP3 H296670 9.652 3.290 11.390 0.1204 -0.5360 0.7435 +13760TIP3 OH296671 10.912 5.759 8.728 0.8626 -0.1584 0.4294 +13760TIP3 H196672 11.002 5.749 8.696 1.6453 0.3745 2.2890 +13760TIP3 H296673 10.900 5.686 8.789 0.0241 -0.2229 0.1974 +13761TIP3 OH296674 4.418 8.755 13.174 -0.2804 0.3481 0.0752 +13761TIP3 H196675 4.325 8.730 13.174 -0.2024 0.0587 0.5839 +13761TIP3 H296676 4.465 8.674 13.190 0.1126 0.3454 -1.0305 +13762TIP3 OH296677 8.826 6.783 13.041 0.2874 0.1740 0.0594 +13762TIP3 H196678 8.751 6.745 12.997 1.3545 -0.6230 -1.1316 +13762TIP3 H296679 8.868 6.709 13.086 -0.1321 0.7673 1.4869 +13763TIP3 OH296680 6.680 6.906 14.243 0.1867 0.1983 -0.2065 +13763TIP3 H196681 6.728 6.827 14.270 -1.8813 -1.9550 -2.4050 +13763TIP3 H296682 6.679 6.961 14.322 4.2351 -0.5349 0.6092 +13764TIP3 OH296683 3.285 4.241 11.628 -0.3690 0.1857 -0.0159 +13764TIP3 H196684 3.359 4.180 11.634 0.5404 1.1351 -0.9812 +13764TIP3 H296685 3.263 4.243 11.535 -2.2949 -0.8059 0.3654 +13765TIP3 OH296686 4.030 9.426 9.709 0.5966 0.2416 0.6731 +13765TIP3 H196687 3.993 9.344 9.741 3.4065 -1.5595 -0.3411 +13765TIP3 H296688 4.123 9.407 9.697 1.4841 3.7870 0.9313 +13766TIP3 OH296689 0.562 1.783 11.903 -0.3976 0.3848 -0.6854 +13766TIP3 H196690 0.508 1.857 11.927 0.3222 0.8081 -0.3446 +13766TIP3 H296691 0.595 1.805 11.815 -0.0765 0.5346 -0.5295 +13767TIP3 OH296692 9.415 5.146 11.750 0.7946 0.4516 0.8274 +13767TIP3 H196693 9.418 5.064 11.702 1.7548 -0.7713 2.8652 +13767TIP3 H296694 9.322 5.162 11.765 0.6246 -0.6123 0.9543 +13768TIP3 OH296695 10.115 11.033 13.433 0.2789 -0.2148 -0.1433 +13768TIP3 H196696 10.160 10.966 13.382 -1.0151 -1.1223 -0.1463 +13768TIP3 H296697 10.022 11.019 13.414 -0.2581 -0.4988 2.2973 +13769TIP3 OH296698 8.095 1.113 12.672 0.1174 0.0200 -0.1972 +13769TIP3 H196699 8.160 1.070 12.728 0.1316 1.2120 0.7320 +13769TIP3 H296700 8.085 1.201 12.709 -0.4080 0.6077 -1.6410 +13770TIP3 OH296701 5.601 11.518 9.824 -0.3894 -0.1237 -0.0579 +13770TIP3 H196702 5.599 11.501 9.919 1.2775 0.9030 0.1971 +13770TIP3 H296703 5.647 11.443 9.787 -0.8934 -0.4417 -0.0611 +13771TIP3 OH296704 5.590 10.359 11.335 -0.2542 0.4431 0.3713 +13771TIP3 H196705 5.598 10.341 11.428 -1.0214 -0.8571 0.2130 +13771TIP3 H296706 5.611 10.452 11.326 1.9483 0.1177 1.5302 +13772TIP3 OH296707 7.157 1.807 16.706 0.0887 -0.5826 -0.6063 +13772TIP3 H196708 7.206 1.815 16.624 -1.0390 1.7851 -1.1190 +13772TIP3 H296709 7.203 1.866 16.767 -1.3969 0.8119 -0.7723 +13773TIP3 OH296710 8.003 10.655 9.611 0.3977 0.1032 0.0492 +13773TIP3 H196711 7.924 10.602 9.598 0.1035 0.2605 1.0931 +13773TIP3 H296712 7.998 10.723 9.544 -0.5427 0.3219 0.3231 +13774TIP3 OH296713 9.759 0.464 14.083 0.3661 0.2009 0.0086 +13774TIP3 H196714 9.850 0.477 14.056 0.2925 0.1272 -0.2703 +13774TIP3 H296715 9.764 0.391 14.145 0.1458 -1.7869 -2.1677 +13775TIP3 OH296716 3.126 4.933 6.921 0.0281 0.1320 0.3150 +13775TIP3 H196717 3.129 4.959 6.828 0.7025 -1.5257 -0.1634 +13775TIP3 H296718 3.166 5.007 6.967 -2.2715 1.9741 -0.4315 +13776TIP3 OH296719 5.420 2.905 10.743 -0.4970 -0.3876 -0.5455 +13776TIP3 H196720 5.470 2.848 10.685 0.9791 -0.3266 0.6014 +13776TIP3 H296721 5.406 2.985 10.692 2.2117 0.3172 -0.3315 +13777TIP3 OH296722 10.974 5.431 8.487 -1.2467 0.2980 -0.1820 +13777TIP3 H196723 11.067 5.452 8.502 -1.0246 -0.5140 -0.3490 +13777TIP3 H296724 10.947 5.385 8.566 -0.8885 -1.3901 -0.9849 +13778TIP3 OH296725 6.716 9.530 11.404 0.1449 0.9789 -0.0037 +13778TIP3 H196726 6.712 9.624 11.420 -0.1046 1.4639 -2.4791 +13778TIP3 H296727 6.670 9.518 11.321 -1.2492 -1.5734 1.0246 +13779TIP3 OH296728 3.845 10.778 11.326 0.1439 -0.0923 -0.1854 +13779TIP3 H196729 3.939 10.793 11.318 0.4841 -0.9997 1.5563 +13779TIP3 H296730 3.806 10.838 11.263 1.8435 0.8070 -0.4540 +13780TIP3 OH296731 6.338 2.094 13.647 -0.0020 0.1096 0.3940 +13780TIP3 H196732 6.362 2.161 13.711 0.1279 0.3011 0.1459 +13780TIP3 H296733 6.366 2.011 13.687 2.6302 0.4490 -0.5744 +13781TIP3 OH296734 4.035 8.798 12.599 -1.2966 0.4529 0.6299 +13781TIP3 H196735 3.939 8.804 12.599 -1.3386 0.4109 2.6997 +13781TIP3 H296736 4.054 8.716 12.645 -0.2500 0.1388 -0.3082 +13782TIP3 OH296737 1.198 2.674 14.250 -0.1900 0.0181 -0.4461 +13782TIP3 H196738 1.138 2.680 14.176 -1.4598 -0.2958 0.5071 +13782TIP3 H296739 1.170 2.744 14.310 0.7802 0.2435 -0.2355 +13783TIP3 OH296740 6.894 10.091 13.983 -0.2344 0.0198 0.0500 +13783TIP3 H196741 6.867 10.126 14.068 2.6511 2.9618 -0.0417 +13783TIP3 H296742 6.960 10.025 14.003 1.1669 1.4001 0.1969 +13784TIP3 OH296743 6.662 1.017 15.892 -0.4369 -0.0743 0.5342 +13784TIP3 H196744 6.649 0.923 15.905 -0.3252 -0.1130 0.3702 +13784TIP3 H296745 6.730 1.041 15.954 -2.6825 0.5356 2.9131 +13785TIP3 OH296746 11.700 6.859 14.674 -0.3784 -0.0329 -0.5642 +13785TIP3 H196747 11.643 6.919 14.722 -2.2421 -1.9549 -0.2296 +13785TIP3 H296748 11.673 6.869 14.582 0.1887 0.5286 -0.6749 +13786TIP3 OH296749 10.384 7.848 14.632 0.0817 -0.0888 -0.7304 +13786TIP3 H196750 10.354 7.908 14.701 0.5170 -0.6599 -0.0291 +13786TIP3 H296751 10.464 7.889 14.598 1.9511 -1.5189 1.6072 +13787TIP3 OH296752 10.501 9.326 16.163 -0.3440 0.1846 -0.1441 +13787TIP3 H196753 10.524 9.270 16.089 -3.3854 -1.4450 -0.0387 +13787TIP3 H296754 10.551 9.291 16.237 -1.0819 -1.5185 -0.4037 +13788TIP3 OH296755 5.401 6.512 12.828 -0.9014 -0.0963 0.4135 +13788TIP3 H196756 5.379 6.422 12.803 -1.4636 -0.4317 2.0148 +13788TIP3 H296757 5.497 6.515 12.825 -0.8911 -0.6429 0.0221 +13789TIP3 OH296758 10.414 5.731 14.649 0.2438 0.0087 0.0275 +13789TIP3 H196759 10.498 5.712 14.607 -0.9328 -4.1375 -0.9606 +13789TIP3 H296760 10.361 5.771 14.580 0.4073 -0.5242 -0.4175 +13790TIP3 OH296761 4.382 2.808 14.335 -0.2157 -0.0222 0.4320 +13790TIP3 H196762 4.344 2.884 14.290 -0.6927 0.1362 1.0980 +13790TIP3 H296763 4.390 2.835 14.426 1.4913 -0.0583 0.3288 +13791TIP3 OH296764 5.752 3.554 13.196 -0.0876 0.2079 -0.0657 +13791TIP3 H196765 5.787 3.599 13.272 0.3776 0.7730 -0.6128 +13791TIP3 H296766 5.783 3.604 13.121 -0.5340 -0.3454 -0.6332 +13792TIP3 OH296767 2.268 8.708 8.818 -0.2309 -0.2401 0.1312 +13792TIP3 H196768 2.217 8.634 8.851 -2.3658 1.5389 1.0662 +13792TIP3 H296769 2.231 8.725 8.731 0.4890 -0.4598 -0.2240 +13793TIP3 OH296770 9.200 11.600 9.854 -0.0352 -0.1638 -0.8625 +13793TIP3 H196771 9.158 11.599 9.940 -1.5297 -1.8938 -1.5256 +13793TIP3 H296772 9.277 11.544 9.864 -1.0990 -1.7085 -1.0012 +13794TIP3 OH296773 6.327 6.337 12.241 -0.2891 0.1450 -0.2324 +13794TIP3 H196774 6.316 6.429 12.216 0.4191 0.3514 0.2013 +13794TIP3 H296775 6.377 6.298 12.169 -1.6026 -0.2005 -0.9950 +13795TIP3 OH296776 7.227 6.809 11.353 0.0718 0.1546 0.0828 +13795TIP3 H196777 7.222 6.845 11.264 0.6329 1.2592 0.4946 +13795TIP3 H296778 7.311 6.764 11.356 0.0381 0.0887 0.0600 +13796TIP3 OH296779 10.895 0.878 11.435 0.0453 -0.3038 -0.1754 +13796TIP3 H196780 10.852 0.960 11.457 0.6398 0.5335 -1.9572 +13796TIP3 H296781 10.944 0.855 11.514 -0.8868 0.5368 0.6793 +13797TIP3 OH296782 2.991 11.209 11.853 0.4308 0.0858 0.0104 +13797TIP3 H196783 3.030 11.250 11.775 -0.1603 0.5740 -0.0404 +13797TIP3 H296784 2.902 11.187 11.826 0.3653 -0.1518 0.4169 +13798TIP3 OH296785 11.289 4.237 10.382 0.4050 -0.0593 -0.1109 +13798TIP3 H196786 11.349 4.163 10.397 0.2468 0.0027 0.8507 +13798TIP3 H296787 11.215 4.220 10.439 1.1156 1.6933 1.4361 +13799TIP3 OH296788 6.665 11.627 14.097 0.5821 0.1015 -1.0618 +13799TIP3 H196789 6.617 11.707 14.078 -1.9541 -1.6169 -2.5378 +13799TIP3 H296790 6.687 11.591 14.011 0.3795 -1.4590 -0.5015 +13800TIP3 OH296791 4.474 6.274 11.556 -0.2196 0.4857 -0.2364 +13800TIP3 H196792 4.384 6.251 11.533 -0.0423 -1.1118 0.5435 +13800TIP3 H296793 4.526 6.250 11.480 -0.3393 0.5746 -0.3447 +13801TIP3 OH296794 1.743 4.426 13.277 0.7008 0.0000 -0.1020 +13801TIP3 H196795 1.736 4.499 13.216 -0.6218 -0.1288 -0.1290 +13801TIP3 H296796 1.763 4.350 13.222 0.7654 0.1052 -0.2244 +13802TIP3 OH296797 11.182 6.522 10.777 0.1894 0.1012 -0.6712 +13802TIP3 H196798 11.149 6.532 10.866 1.1533 0.7405 -0.3740 +13802TIP3 H296799 11.105 6.538 10.721 -0.2744 0.3393 0.0212 +13803TIP3 OH296800 6.446 3.062 10.766 0.6157 0.1048 -0.0462 +13803TIP3 H196801 6.478 2.976 10.741 0.5306 -0.1378 0.6819 +13803TIP3 H296802 6.478 3.120 10.696 1.5116 -0.3475 -0.0305 +13804TIP3 OH296803 6.365 1.659 13.690 0.2486 0.5939 0.4780 +13804TIP3 H196804 6.393 1.626 13.775 -0.7883 2.0894 1.4564 +13804TIP3 H296805 6.392 1.592 13.628 3.0496 0.4737 1.6853 +13805TIP3 OH296806 0.093 1.019 8.363 -0.0462 0.1897 -0.4122 +13805TIP3 H196807 0.125 0.930 8.376 1.4391 0.9065 1.4463 +13805TIP3 H296808 0.042 1.038 8.442 0.5655 1.3287 -0.2648 +13806TIP3 OH296809 4.779 1.923 8.512 0.2868 -0.1470 -0.0887 +13806TIP3 H196810 4.815 1.987 8.450 0.4206 -0.1630 -0.0274 +13806TIP3 H296811 4.704 1.885 8.466 1.4329 -1.4492 -0.9771 +13807TIP3 OH296812 7.199 7.818 12.816 0.9946 -0.2388 0.6617 +13807TIP3 H196813 7.229 7.764 12.889 -0.6746 -2.5679 -0.2400 +13807TIP3 H296814 7.198 7.758 12.741 -0.9575 1.0136 -0.4188 +13808TIP3 OH296815 3.759 2.033 9.324 0.2925 -0.1640 0.4865 +13808TIP3 H196816 3.786 1.967 9.388 2.0339 0.0044 -0.0174 +13808TIP3 H296817 3.768 2.116 9.371 -1.7203 -0.2187 1.0622 +13809TIP3 OH296818 7.739 0.480 9.902 0.4531 -0.4584 0.0892 +13809TIP3 H196819 7.663 0.538 9.906 0.0751 -0.9961 1.3552 +13809TIP3 H296820 7.808 0.527 9.950 0.6648 -0.3473 -0.3152 +13810TIP3 OH296821 8.608 7.406 14.838 0.3874 0.1038 0.1915 +13810TIP3 H196822 8.688 7.437 14.795 0.0365 1.9064 0.7729 +13810TIP3 H296823 8.570 7.344 14.777 1.4930 0.2983 -0.7242 +13811TIP3 OH296824 2.629 6.478 11.733 -0.3923 0.7008 0.5080 +13811TIP3 H196825 2.655 6.391 11.702 1.0141 1.2210 0.1655 +13811TIP3 H296826 2.577 6.460 11.812 0.8690 -0.4352 1.1348 +13812TIP3 OH296827 8.870 10.367 10.090 -0.8589 0.5627 -0.9056 +13812TIP3 H196828 8.870 10.275 10.063 -1.6886 1.2534 -3.5879 +13812TIP3 H296829 8.796 10.374 10.150 -1.6893 -0.2849 -1.7767 +13813TIP3 OH296830 3.815 0.834 16.506 -0.0714 -0.1677 -0.3973 +13813TIP3 H196831 3.868 0.756 16.521 -0.5041 -0.0540 2.0477 +13813TIP3 H296832 3.725 0.802 16.499 -0.1211 0.0153 -0.6483 +13814TIP3 OH296833 11.255 1.714 15.228 -0.4330 0.1101 -0.1852 +13814TIP3 H196834 11.326 1.764 15.267 -0.0119 0.1767 -1.0014 +13814TIP3 H296835 11.178 1.736 15.279 0.2503 -0.4997 1.1580 +13815TIP3 OH296836 9.254 9.665 8.885 0.4246 -0.5671 0.8155 +13815TIP3 H196837 9.210 9.741 8.847 1.6740 -0.3234 -0.2085 +13815TIP3 H296838 9.324 9.703 8.939 -0.2909 -0.9567 2.0540 +13816TIP3 OH296839 7.552 9.466 13.621 -0.0050 -0.1859 -0.2893 +13816TIP3 H196840 7.624 9.439 13.678 1.3230 -1.5823 -2.5056 +13816TIP3 H296841 7.594 9.500 13.542 -1.7753 -0.0868 -1.2479 +13817TIP3 OH296842 4.584 1.083 9.293 0.5476 0.6812 0.0835 +13817TIP3 H196843 4.654 1.020 9.280 0.3234 -0.0144 1.9495 +13817TIP3 H296844 4.593 1.145 9.220 3.0895 0.6277 0.2743 +13818TIP3 OH296845 2.715 7.275 15.336 -0.1124 -0.0046 0.3923 +13818TIP3 H196846 2.665 7.346 15.375 1.0095 0.5762 0.8219 +13818TIP3 H296847 2.774 7.246 15.406 1.0082 0.1666 -0.4593 +13819TIP3 OH296848 5.665 11.178 15.260 0.6566 -0.1171 -0.2212 +13819TIP3 H196849 5.707 11.226 15.331 1.7208 -1.6886 0.2710 +13819TIP3 H296850 5.735 11.123 15.223 -0.4574 -1.1984 -0.8092 +13820TIP3 OH296851 5.399 6.992 12.684 0.4463 -0.3194 -0.7455 +13820TIP3 H196852 5.317 6.965 12.726 1.1346 0.0522 0.8910 +13820TIP3 H296853 5.376 7.000 12.591 -1.1317 -1.1225 -0.4665 +13821TIP3 OH296854 4.527 0.741 14.540 -0.0125 0.3824 0.4739 +13821TIP3 H196855 4.581 0.664 14.525 1.5065 1.0764 1.9815 +13821TIP3 H296856 4.484 0.758 14.456 1.9247 -0.3503 -0.7292 +13822TIP3 OH296857 9.619 3.688 9.037 -0.4290 0.2625 0.0073 +13822TIP3 H196858 9.665 3.767 9.067 0.8750 -0.2765 -0.4921 +13822TIP3 H296859 9.573 3.716 8.958 -0.4196 0.6466 0.1315 +13823TIP3 OH296860 9.847 0.477 14.916 -0.1117 0.0189 -0.6009 +13823TIP3 H196861 9.763 0.490 14.961 0.5416 -0.6162 0.8496 +13823TIP3 H296862 9.894 0.413 14.970 1.9587 1.5279 -0.4864 +13824TIP3 OH296863 2.893 1.064 12.488 0.0474 0.1422 -0.6335 +13824TIP3 H196864 2.876 1.095 12.577 0.8218 -0.4623 -0.2701 +13824TIP3 H296865 2.967 1.117 12.458 1.0170 -0.9509 -0.2134 +13825TIP3 OH296866 6.663 4.510 14.271 0.2797 -0.8133 0.2661 +13825TIP3 H196867 6.657 4.455 14.193 0.3608 -0.2582 -0.1428 +13825TIP3 H296868 6.663 4.600 14.236 -0.7115 -0.5275 0.9707 +13826TIP3 OH296869 0.549 2.744 7.564 -0.3230 0.0748 -0.0499 +13826TIP3 H196870 0.486 2.721 7.496 -2.1722 0.4903 1.4278 +13826TIP3 H296871 0.626 2.691 7.544 -0.5842 0.5372 -2.7112 +13827TIP3 OH296872 3.491 10.612 14.382 -0.1373 0.5295 0.0439 +13827TIP3 H196873 3.448 10.612 14.468 -0.9544 -0.6345 -0.3370 +13827TIP3 H296874 3.541 10.530 14.380 -0.7103 0.1765 -0.8409 +13828TIP3 OH296875 2.499 2.180 11.274 -0.1031 0.2567 -0.7692 +13828TIP3 H196876 2.592 2.189 11.297 0.1026 -2.1269 -0.4684 +13828TIP3 H296877 2.493 2.216 11.186 1.4550 -0.9319 -1.4016 +13829TIP3 OH296878 8.429 6.766 12.519 -0.0345 -0.3134 -0.1955 +13829TIP3 H196879 8.381 6.813 12.451 -0.2835 -1.6396 -0.9706 +13829TIP3 H296880 8.362 6.715 12.565 -0.0580 1.4642 1.8699 +13830TIP3 OH296881 6.145 9.749 14.096 -0.4271 -0.1312 -0.2243 +13830TIP3 H196882 6.070 9.788 14.052 -2.2611 -1.4589 1.4935 +13830TIP3 H296883 6.156 9.801 14.176 1.8874 1.3365 -1.4257 +13831TIP3 OH296884 9.553 5.756 8.086 0.6424 -0.0680 -0.0963 +13831TIP3 H196885 9.621 5.809 8.044 0.4542 -0.1680 -0.5329 +13831TIP3 H296886 9.546 5.793 8.174 1.1403 0.0538 -0.1032 +13832TIP3 OH296887 7.436 9.026 8.556 0.6575 -0.3740 -0.1507 +13832TIP3 H196888 7.403 9.018 8.646 -0.1550 0.4924 -0.3505 +13832TIP3 H296889 7.402 9.111 8.526 1.0827 -0.5660 -1.2066 +13833TIP3 OH296890 10.185 9.345 16.534 0.2093 0.9668 0.3583 +13833TIP3 H196891 10.234 9.356 16.452 -1.7631 0.6811 -0.9156 +13833TIP3 H296892 10.108 9.400 16.523 -0.5327 0.2159 1.6419 +13834TIP3 OH296893 5.818 8.563 11.462 -0.3393 0.1685 0.0581 +13834TIP3 H196894 5.834 8.625 11.532 0.7639 -0.4569 0.3811 +13834TIP3 H296895 5.843 8.609 11.382 -1.4022 0.8081 0.0754 +13835TIP3 OH296896 9.974 11.463 16.264 0.3335 0.3579 0.2400 +13835TIP3 H196897 9.922 11.385 16.247 0.1299 0.6948 -0.6970 +13835TIP3 H296898 10.064 11.431 16.266 0.2195 0.0322 0.3029 +13836TIP3 OH296899 8.375 10.052 12.332 -0.7776 -0.0135 0.3642 +13836TIP3 H196900 8.312 10.096 12.389 0.9398 1.6651 1.0419 +13836TIP3 H296901 8.421 9.991 12.390 0.6484 1.3561 0.7171 +13837TIP3 OH296902 11.664 1.481 10.568 -0.5146 -0.2744 0.1019 +13837TIP3 H196903 11.735 1.511 10.511 -0.3534 -0.3066 0.2835 +13837TIP3 H296904 11.678 1.528 10.651 -0.8267 -0.1259 0.0699 +13838TIP3 OH296905 2.436 2.149 9.509 -0.0423 0.2858 0.3134 +13838TIP3 H196906 2.487 2.110 9.579 -0.4985 0.7479 0.9141 +13838TIP3 H296907 2.492 2.142 9.432 0.7802 0.4613 0.8807 +13839TIP3 OH296908 9.160 7.353 13.833 -0.0987 0.0166 -0.2006 +13839TIP3 H196909 9.192 7.282 13.777 -1.3854 0.3411 -1.4077 +13839TIP3 H296910 9.208 7.343 13.915 1.7147 -0.5992 -1.2830 +13840TIP3 OH296911 7.470 3.451 15.378 0.4575 0.1728 0.0307 +13840TIP3 H196912 7.457 3.376 15.436 -1.0322 -1.7643 -2.5662 +13840TIP3 H296913 7.556 3.437 15.340 0.5215 0.2137 0.1618 +13841TIP3 OH296914 4.168 5.197 13.670 -0.7166 0.5265 0.5475 +13841TIP3 H196915 4.238 5.138 13.642 0.0270 1.3385 0.6519 +13841TIP3 H296916 4.194 5.283 13.636 -0.4406 1.3028 2.5659 +13842TIP3 OH296917 1.172 10.412 11.612 -0.1841 0.0036 0.1150 +13842TIP3 H196918 1.244 10.360 11.577 -0.4341 0.8308 -1.7598 +13842TIP3 H296919 1.094 10.377 11.569 -0.3683 1.7702 -1.1237 +13843TIP3 OH296920 7.451 3.101 7.267 -0.0913 0.0519 -0.2717 +13843TIP3 H196921 7.536 3.110 7.310 0.6073 -1.4651 -1.2540 +13843TIP3 H296922 7.454 3.015 7.225 -1.3029 0.8589 -2.1330 +13844TIP3 OH296923 0.402 3.622 10.906 0.0711 0.2485 -0.1589 +13844TIP3 H196924 0.367 3.675 10.978 -4.5349 -2.1877 -0.1856 +13844TIP3 H296925 0.359 3.657 10.828 1.3608 -0.0370 -1.0107 +13845TIP3 OH296926 10.414 10.414 11.456 -0.6101 -0.0248 0.1896 +13845TIP3 H196927 10.434 10.422 11.363 0.4012 0.3662 0.4237 +13845TIP3 H296928 10.338 10.356 11.460 1.6634 -3.3660 -0.6824 +13846TIP3 OH296929 9.572 10.848 11.001 -0.0129 -0.0607 0.3750 +13846TIP3 H196930 9.580 10.942 10.986 -0.7818 0.1812 1.3809 +13846TIP3 H296931 9.658 10.821 11.031 0.4805 0.1376 -0.8155 +13847TIP3 OH296932 9.206 4.217 14.629 -0.4165 0.0752 0.7355 +13847TIP3 H196933 9.284 4.163 14.612 -0.0345 0.6324 0.6767 +13847TIP3 H296934 9.192 4.265 14.547 -0.4420 0.4483 0.9540 +13848TIP3 OH296935 1.101 9.361 13.417 -0.5684 -0.1093 0.0410 +13848TIP3 H196936 1.045 9.288 13.445 0.2066 -1.1919 -1.1206 +13848TIP3 H296937 1.161 9.322 13.354 0.3247 1.4110 -0.0944 +13849TIP3 OH296938 9.082 2.161 14.692 0.3956 0.1074 0.5382 +13849TIP3 H196939 9.077 2.193 14.783 -0.7878 2.0984 -0.1561 +13849TIP3 H296940 9.176 2.152 14.675 0.6550 0.2708 1.7868 +13850TIP3 OH296941 8.265 5.100 11.726 0.7514 -0.1264 -0.1280 +13850TIP3 H196942 8.206 5.139 11.791 0.6288 0.5683 -0.6362 +13850TIP3 H296943 8.333 5.166 11.714 -0.4946 0.8754 -2.4498 +13851TIP3 OH296944 3.044 6.427 8.029 0.6411 -0.0041 0.0440 +13851TIP3 H196945 3.122 6.373 8.039 1.2410 0.6962 -0.7616 +13851TIP3 H296946 3.025 6.424 7.935 -0.0679 0.1727 0.1713 +13852TIP3 OH296947 8.295 9.814 14.657 -0.1737 0.1026 0.0274 +13852TIP3 H196948 8.353 9.824 14.581 -0.6122 0.7080 -0.2446 +13852TIP3 H296949 8.259 9.902 14.671 -0.2716 -0.0516 0.8028 +13853TIP3 OH296950 5.687 1.646 11.813 -0.0905 0.0155 -0.1826 +13853TIP3 H196951 5.728 1.688 11.737 -0.5069 -0.9554 -0.9642 +13853TIP3 H296952 5.593 1.655 11.797 -0.2182 1.3319 1.0958 +13854TIP3 OH296953 8.032 7.598 15.330 -0.0921 -0.1341 0.0885 +13854TIP3 H196954 7.998 7.566 15.247 0.1582 0.4900 -0.2563 +13854TIP3 H296955 7.956 7.631 15.377 -0.2668 -0.6964 0.2059 +13855TIP3 OH296956 0.214 1.854 10.306 -0.2976 0.7100 0.6322 +13855TIP3 H196957 0.239 1.811 10.388 -1.3909 0.8270 1.0533 +13855TIP3 H296958 0.130 1.897 10.326 -0.8871 0.2526 -0.7002 +13856TIP3 OH296959 5.025 1.637 12.358 -0.0134 0.0237 0.2942 +13856TIP3 H196960 5.009 1.683 12.275 -0.0992 0.9163 0.7901 +13856TIP3 H296961 4.943 1.592 12.378 -0.0765 0.0205 0.0273 +13857TIP3 OH296962 11.223 11.350 12.252 0.5795 -0.1856 0.3777 +13857TIP3 H196963 11.233 11.357 12.347 0.9037 0.2994 0.3141 +13857TIP3 H296964 11.306 11.382 12.217 -0.3805 1.9384 -0.1174 +13858TIP3 OH296965 5.216 7.265 13.886 -0.3370 0.6077 -0.2133 +13858TIP3 H196966 5.281 7.220 13.833 0.7849 1.9436 -0.0240 +13858TIP3 H296967 5.239 7.358 13.879 -2.3269 1.1494 -0.2795 +13859TIP3 OH296968 1.018 4.570 8.299 0.6885 -0.1506 0.5338 +13859TIP3 H196969 0.977 4.642 8.251 1.2894 1.0273 1.7318 +13859TIP3 H296970 0.966 4.493 8.275 -1.5178 1.0710 1.0798 +13860TIP3 OH296971 0.379 10.319 9.553 -0.5815 -0.1143 0.3376 +13860TIP3 H196972 0.291 10.355 9.538 -0.6636 -0.4038 0.1106 +13860TIP3 H296973 0.438 10.393 9.535 -0.6096 -0.6273 -2.3746 +13861TIP3 OH296974 1.957 10.846 8.581 -0.1101 -0.4975 -0.0576 +13861TIP3 H196975 1.958 10.898 8.661 -1.0941 -1.1251 0.3796 +13861TIP3 H296976 2.042 10.864 8.540 0.1053 0.4006 0.7490 +13862TIP3 OH296977 1.731 1.117 11.813 -0.3127 0.3238 -0.5816 +13862TIP3 H196978 1.663 1.141 11.875 -0.3560 -0.1869 -0.4290 +13862TIP3 H296979 1.688 1.120 11.727 0.3091 3.3012 -0.8883 +13863TIP3 OH296980 5.377 1.246 13.697 -0.1200 -0.0661 0.1153 +13863TIP3 H196981 5.362 1.226 13.790 -0.2901 -1.4530 -0.1962 +13863TIP3 H296982 5.372 1.161 13.653 -1.8040 0.7611 -1.4115 +13864TIP3 OH296983 0.735 7.595 14.905 0.0252 0.2085 0.1473 +13864TIP3 H196984 0.767 7.578 14.993 -1.8495 1.5167 1.1506 +13864TIP3 H296985 0.724 7.509 14.866 0.3915 -0.4203 1.3757 +13865TIP3 OH296986 0.748 6.459 12.391 0.1586 0.1788 -0.2342 +13865TIP3 H196987 0.689 6.385 12.403 -0.5708 1.0607 1.9667 +13865TIP3 H296988 0.835 6.419 12.378 -0.7434 -1.1245 -3.3296 +13866TIP3 OH296989 1.743 0.205 11.251 -0.1149 -0.2517 0.2833 +13866TIP3 H196990 1.736 0.240 11.340 2.9472 0.4761 0.3427 +13866TIP3 H296991 1.750 0.110 11.263 -1.4237 -0.3221 0.6455 +13867TIP3 OH296992 9.907 7.822 10.936 -0.2287 0.0035 0.4516 +13867TIP3 H196993 9.851 7.873 10.994 -0.9500 -0.1365 -0.1079 +13867TIP3 H296994 9.972 7.884 10.905 -0.1906 0.2170 0.9593 +13868TIP3 OH296995 8.844 11.036 8.625 0.1170 -0.5141 0.3109 +13868TIP3 H196996 8.909 11.046 8.555 -0.0738 -0.0589 0.1911 +13868TIP3 H296997 8.886 11.072 8.703 0.2406 -0.7947 0.3712 +13869TIP3 OH296998 6.953 11.273 13.978 -0.1754 0.3904 -0.4699 +13869TIP3 H196999 6.896 11.269 13.901 -0.6863 0.9841 -0.1248 +13869TIP3 H297000 6.998 11.357 13.971 0.2808 0.1499 -0.4704 +13870TIP3 OH297001 6.865 10.650 13.659 0.5022 0.1871 -0.2741 +13870TIP3 H197002 6.818 10.719 13.704 0.3625 -0.0010 -0.1283 +13870TIP3 H297003 6.822 10.569 13.687 1.8562 -0.1187 1.0402 +13871TIP3 OH297004 3.829 8.717 23.488 -0.1140 0.0891 -0.1625 +13871TIP3 H197005 3.734 8.709 23.484 0.0098 -1.2993 -1.7800 +13871TIP3 H297006 3.846 8.811 23.488 -1.4828 0.3545 -0.8329 +13872TIP3 OH297007 0.488 9.150 15.967 -0.1585 -0.0593 0.1512 +13872TIP3 H197008 0.398 9.125 15.986 -0.2565 0.1755 -0.0012 +13872TIP3 H297009 0.512 9.097 15.890 -0.4787 0.5487 -0.3800 +13873TIP3 OH297010 6.077 3.446 13.300 -0.2635 0.0572 0.1121 +13873TIP3 H197011 5.996 3.426 13.346 -0.7027 0.0461 -0.6487 +13873TIP3 H297012 6.052 3.512 13.235 0.6061 1.0527 0.7479 +13874TIP3 OH297013 4.847 7.628 12.425 -0.2152 0.3871 0.4521 +13874TIP3 H197014 4.933 7.667 12.444 -0.5139 1.3809 -0.1446 +13874TIP3 H297015 4.822 7.665 12.341 0.1250 -2.2769 -0.9181 +13875TIP3 OH297016 2.439 9.702 10.510 -0.5043 0.0785 -0.0270 +13875TIP3 H197017 2.344 9.703 10.521 -0.4919 0.9764 0.1057 +13875TIP3 H297018 2.474 9.721 10.597 -0.2945 2.4184 -0.5447 +13876TIP3 OH297019 3.397 1.044 8.950 0.1606 0.2903 -0.1360 +13876TIP3 H197020 3.326 1.021 9.009 -0.2368 -1.7461 -1.3310 +13876TIP3 H297021 3.353 1.070 8.869 0.7215 -1.4365 -1.0429 +13877TIP3 OH297022 2.624 1.274 8.684 0.1275 -0.2653 0.4888 +13877TIP3 H197023 2.581 1.218 8.619 0.9649 0.1975 -0.4995 +13877TIP3 H297024 2.557 1.290 8.750 -0.1370 -2.4259 0.8168 +13878TIP3 OH297025 10.695 3.535 8.551 0.1291 -0.2553 -0.4125 +13878TIP3 H197026 10.627 3.474 8.523 1.0103 -1.4460 -0.0541 +13878TIP3 H297027 10.660 3.574 8.632 -0.4936 -0.1740 -0.7125 +13879TIP3 OH297028 2.920 9.001 13.379 0.2658 0.3482 -0.1099 +13879TIP3 H197029 2.912 8.978 13.286 2.4982 0.7527 -0.4536 +13879TIP3 H297030 2.901 9.095 13.382 1.0349 0.5150 -0.3084 +13880TIP3 OH297031 4.101 4.187 9.035 0.1656 0.3422 -0.1137 +13880TIP3 H197032 4.126 4.213 9.124 2.7246 -1.3331 -0.2556 +13880TIP3 H297033 4.121 4.264 8.982 1.3188 0.4170 0.3866 +13881TIP3 OH297034 10.804 10.087 13.091 -0.8245 0.0660 -0.6169 +13881TIP3 H197035 10.829 10.051 13.176 2.6556 2.2600 -0.5012 +13881TIP3 H297036 10.847 10.030 13.027 2.8872 2.3831 -0.4907 +13882TIP3 OH297037 1.268 7.151 14.925 0.1561 -0.6244 -0.2610 +13882TIP3 H197038 1.275 7.173 14.832 -1.7294 -2.0261 -0.8003 +13882TIP3 H297039 1.213 7.219 14.963 -0.4043 -0.9192 -0.5370 +13883TIP3 OH297040 2.589 2.140 13.603 0.0120 -0.4953 0.5438 +13883TIP3 H197041 2.565 2.231 13.621 -0.6240 -0.5667 0.0893 +13883TIP3 H297042 2.518 2.107 13.549 0.5013 -1.1080 0.2633 +13884TIP3 OH297043 4.292 6.612 11.934 -0.1243 -0.1286 -0.4193 +13884TIP3 H197044 4.248 6.604 12.019 -0.4253 -1.5239 -0.6703 +13884TIP3 H297045 4.279 6.703 11.908 0.5509 0.5114 1.3275 +13885TIP3 OH297046 10.850 5.061 8.458 0.1151 0.1222 -0.6857 +13885TIP3 H197047 10.924 5.026 8.508 -0.6787 -2.6117 -1.2736 +13885TIP3 H297048 10.891 5.121 8.395 1.5583 0.4344 0.4938 +13886TIP3 OH297049 2.636 7.129 10.578 -0.1794 -0.5003 0.3719 +13886TIP3 H197050 2.549 7.163 10.599 -0.2281 -0.3935 0.0015 +13886TIP3 H297051 2.623 7.036 10.565 0.0628 -0.7983 2.0287 +13887TIP3 OH297052 2.658 10.353 12.302 -0.2655 -0.6839 0.7315 +13887TIP3 H197053 2.569 10.356 12.267 0.1960 -1.5704 -0.5744 +13887TIP3 H297054 2.651 10.395 12.388 -1.6846 0.4460 0.1099 +13888TIP3 OH297055 0.075 7.399 14.258 -0.1719 -0.4490 -0.2044 +13888TIP3 H197056 0.140 7.442 14.201 -1.4418 2.7228 0.5221 +13888TIP3 H297057 -0.003 7.454 14.250 -0.8308 -0.6320 3.5130 +13889TIP3 OH297058 5.125 10.835 15.517 -0.7179 -0.5467 -0.6165 +13889TIP3 H197059 5.193 10.879 15.466 -0.0309 0.1279 0.8123 +13889TIP3 H297060 5.043 10.869 15.483 -0.3095 -0.6158 -1.7054 +13890TIP3 OH297061 6.035 10.365 10.462 -0.2472 -0.2763 0.0477 +13890TIP3 H197062 6.052 10.349 10.369 0.3318 -1.0882 0.2828 +13890TIP3 H297063 6.040 10.460 10.471 -0.1128 -0.2022 -0.7141 +13891TIP3 OH297064 1.280 3.100 9.371 -0.6839 -0.0134 0.2416 +13891TIP3 H197065 1.196 3.059 9.390 -1.0611 0.6526 0.0509 +13891TIP3 H297066 1.345 3.034 9.394 -1.2596 -0.5351 0.3872 +13892TIP3 OH297067 1.725 5.237 14.642 -0.1969 -0.0180 -0.4148 +13892TIP3 H197068 1.701 5.169 14.705 0.6539 0.7714 0.8169 +13892TIP3 H297069 1.816 5.218 14.620 0.0951 0.7785 0.0528 +13893TIP3 OH297070 1.012 9.592 8.709 0.4613 0.0503 0.6334 +13893TIP3 H197071 1.096 9.637 8.703 1.8706 -2.5724 -1.1075 +13893TIP3 H297072 1.001 9.574 8.802 1.2685 1.3699 1.0073 +13894TIP3 OH297073 7.919 5.536 14.459 0.0746 0.1683 0.1644 +13894TIP3 H197074 7.938 5.630 14.465 -1.0898 0.5580 -1.6279 +13894TIP3 H297075 7.825 5.532 14.442 -0.3496 -1.4525 2.4633 +13895TIP3 OH297076 4.491 7.728 14.701 -0.0795 -0.3252 -0.0721 +13895TIP3 H197077 4.574 7.767 14.727 -1.1465 2.2528 -0.2035 +13895TIP3 H297078 4.474 7.661 14.768 1.6923 -0.3712 0.3902 +13896TIP3 OH297079 8.099 1.871 14.371 0.2996 -0.8722 0.6018 +13896TIP3 H197080 8.086 1.920 14.452 -0.1678 -1.5450 0.9417 +13896TIP3 H297081 8.043 1.794 14.380 -0.3493 -0.5757 -0.6883 +13897TIP3 OH297082 7.336 3.405 11.782 -0.0920 -0.0516 0.5743 +13897TIP3 H197083 7.313 3.438 11.869 0.9923 0.7821 0.5517 +13897TIP3 H297084 7.404 3.464 11.750 1.4098 -1.8673 0.2406 +13898TIP3 OH297085 5.933 1.747 8.611 0.1841 -0.1136 0.3298 +13898TIP3 H197086 5.880 1.720 8.536 -0.1277 -0.2184 0.5846 +13898TIP3 H297087 5.871 1.751 8.684 0.5760 -0.4793 0.6883 +13899TIP3 OH297088 10.757 2.226 14.094 -0.2912 0.6924 0.7767 +13899TIP3 H197089 10.769 2.289 14.165 -0.3330 -1.8935 3.2590 +13899TIP3 H297090 10.674 2.182 14.115 -0.7414 0.4142 -1.3796 +13900TIP3 OH297091 5.975 0.127 8.766 -0.5725 -0.3640 1.1451 +13900TIP3 H197092 6.010 0.069 8.700 0.8562 -0.3212 1.8168 +13900TIP3 H297093 6.044 0.192 8.780 -2.1764 1.6257 0.2852 +13901TIP3 OH297094 7.808 2.691 14.180 -0.1958 -0.2189 -0.3788 +13901TIP3 H197095 7.837 2.742 14.105 0.4809 -0.7111 -0.4644 +13901TIP3 H297096 7.873 2.708 14.248 0.8967 -2.0705 -0.8759 +13902TIP3 OH297097 5.994 10.174 13.408 0.3046 0.0537 0.0491 +13902TIP3 H197098 5.956 10.231 13.342 0.4142 -0.1405 -0.1830 +13902TIP3 H297099 6.087 10.169 13.385 0.1896 -0.7139 -0.3047 +13903TIP3 OH297100 7.789 3.694 11.826 0.1143 -0.3149 -0.4666 +13903TIP3 H197101 7.797 3.717 11.734 -2.8481 -1.2966 -1.0567 +13903TIP3 H297102 7.879 3.700 11.860 1.5621 -1.4542 -3.7340 +13904TIP3 OH297103 1.271 3.467 9.283 0.4165 0.0816 -0.2803 +13904TIP3 H197104 1.364 3.488 9.292 0.6104 -0.9802 0.2845 +13904TIP3 H297105 1.230 3.511 9.358 0.5133 0.2310 -0.3138 +13905TIP3 OH297106 1.045 9.284 10.738 -0.5736 0.4074 -0.2385 +13905TIP3 H197107 1.123 9.301 10.684 -0.6156 -0.1410 -0.4775 +13905TIP3 H297108 1.074 9.302 10.828 -0.2527 0.4826 -0.3553 +13906TIP3 OH297109 0.739 6.606 11.773 0.1157 0.0587 -0.3834 +13906TIP3 H197110 0.830 6.602 11.801 0.7837 0.0008 -2.3766 +13906TIP3 H297111 0.744 6.633 11.681 -1.7890 -1.4151 -0.9739 +13907TIP3 OH297112 0.618 2.321 12.568 0.4448 0.0058 -0.3698 +13907TIP3 H197113 0.659 2.406 12.580 -0.0250 0.0625 1.0245 +13907TIP3 H297114 0.690 2.258 12.574 0.9054 0.3058 -2.1430 +13908TIP3 OH297115 4.238 3.136 15.327 0.8977 0.3060 -0.4455 +13908TIP3 H197116 4.284 3.118 15.409 1.8026 -0.2535 -1.0590 +13908TIP3 H297117 4.145 3.122 15.348 1.0068 1.3278 0.7691 +13909TIP3 OH297118 7.023 7.585 14.666 -0.0098 -0.2351 0.1455 +13909TIP3 H197119 7.061 7.671 14.682 1.7783 -1.0039 0.2930 +13909TIP3 H297120 6.934 7.591 14.703 -0.1579 1.7050 -0.4188 +13910TIP3 OH297121 0.810 1.125 10.781 0.2557 -0.1779 0.7951 +13910TIP3 H197122 0.722 1.089 10.781 -0.7976 2.1061 -1.4488 +13910TIP3 H297123 0.858 1.072 10.718 -0.5150 0.5681 -0.4673 +13911TIP3 OH297124 2.988 8.157 9.609 -0.7147 0.1944 0.3359 +13911TIP3 H197125 2.910 8.174 9.661 0.6944 1.8550 2.0426 +13911TIP3 H297126 3.030 8.082 9.651 -0.4447 0.4773 0.5764 +13912TIP3 OH297127 2.114 2.730 14.343 0.0212 -0.6097 -0.3096 +13912TIP3 H197128 2.192 2.691 14.383 -1.9214 -2.4677 2.0530 +13912TIP3 H297129 2.066 2.655 14.306 -2.0769 -0.0794 1.0992 +13913TIP3 OH297130 8.486 3.013 13.296 -0.5227 0.1806 0.3903 +13913TIP3 H197131 8.424 2.956 13.251 -0.3381 -1.9135 2.6021 +13913TIP3 H297132 8.492 3.090 13.240 0.8074 -2.7018 -3.9702 +13914TIP3 OH297133 6.124 0.236 15.560 -0.0219 -0.6407 0.3035 +13914TIP3 H197134 6.103 0.325 15.533 -0.0626 -0.7203 0.0653 +13914TIP3 H297135 6.054 0.212 15.621 -0.4274 -0.7700 -0.2002 +13915TIP3 OH297136 2.408 3.401 12.553 0.0596 0.4488 0.5997 +13915TIP3 H197137 2.338 3.356 12.506 0.9315 -0.4124 0.0724 +13915TIP3 H297138 2.417 3.485 12.508 -1.0255 0.8326 1.0632 +13916TIP3 OH297139 2.841 9.929 15.284 -0.6663 0.2045 0.0739 +13916TIP3 H197140 2.918 9.916 15.228 -0.5449 -0.7934 0.4615 +13916TIP3 H297141 2.768 9.892 15.235 -0.6997 0.0921 0.2064 +13917TIP3 OH297142 10.866 8.942 15.383 -0.1136 -0.1785 0.0905 +13917TIP3 H197143 10.865 8.990 15.300 1.2007 -0.4629 -0.1099 +13917TIP3 H297144 10.797 8.876 15.374 -1.9804 1.6376 0.3811 +13918TIP3 OH297145 4.288 9.690 12.926 0.2722 0.3547 -0.0380 +13918TIP3 H197146 4.297 9.652 13.013 0.0648 -0.6161 -0.4291 +13918TIP3 H297147 4.216 9.752 12.934 0.9344 1.0548 0.7303 +13919TIP3 OH297148 9.878 1.140 13.478 0.3829 0.2410 0.4492 +13919TIP3 H197149 9.802 1.111 13.529 -1.8687 3.2410 -0.8952 +13919TIP3 H297150 9.923 1.202 13.536 1.2531 -0.7457 0.8568 +13920TIP3 OH297151 9.063 7.689 13.076 0.3919 -0.2371 -0.1952 +13920TIP3 H197152 8.996 7.707 13.142 -0.2085 0.7529 -1.0473 +13920TIP3 H297153 9.058 7.594 13.062 0.4042 -0.4294 1.0369 +13921TIP3 OH297154 3.498 6.598 13.287 0.1837 -0.3695 -0.4906 +13921TIP3 H197155 3.431 6.556 13.341 2.3471 -0.1691 2.6605 +13921TIP3 H297156 3.545 6.526 13.246 -0.5462 -0.6141 -0.9137 +13922TIP3 OH297157 0.093 0.400 7.911 -0.5800 0.6623 -0.5639 +13922TIP3 H197158 0.147 0.397 7.832 -1.8698 0.7889 -1.4992 +13922TIP3 H297159 0.071 0.492 7.922 -0.9313 0.5658 -0.4369 +13923TIP3 OH297160 5.949 9.415 10.572 -0.2713 -0.3978 0.0320 +13923TIP3 H197161 5.929 9.327 10.540 0.0084 -0.9534 1.3328 +13923TIP3 H297162 6.007 9.452 10.505 -1.3837 -0.7250 -1.1427 +13924TIP3 OH297163 1.447 8.588 13.104 0.8384 -0.3395 0.1028 +13924TIP3 H197164 1.383 8.520 13.127 -0.7319 0.7921 -0.7542 +13924TIP3 H297165 1.527 8.539 13.084 -0.8799 -2.2675 -2.9074 +13925TIP3 OH297166 0.098 11.037 13.190 0.5555 0.2161 -0.4415 +13925TIP3 H197167 0.100 10.974 13.118 0.6822 0.0329 -0.2794 +13925TIP3 H297168 0.114 10.984 13.269 -1.7945 -0.0009 -0.0067 +13926TIP3 OH297169 5.493 5.873 9.366 -0.2254 -0.9371 -0.0054 +13926TIP3 H197170 5.469 5.783 9.386 2.1817 -1.0346 3.4084 +13926TIP3 H297171 5.446 5.925 9.432 -0.5790 0.1909 -1.1176 +13927TIP3 OH297172 3.470 6.430 15.447 -0.5979 -0.0724 0.3897 +13927TIP3 H197173 3.385 6.444 15.487 -0.3196 0.8011 0.7130 +13927TIP3 H297174 3.493 6.515 15.410 0.7072 0.0721 1.4487 +13928TIP3 OH297175 3.520 10.238 10.180 0.4547 0.2066 0.0682 +13928TIP3 H197176 3.610 10.224 10.212 0.2599 -0.3856 0.3769 +13928TIP3 H297177 3.478 10.152 10.189 -0.4610 0.7283 0.9465 +13929TIP3 OH297178 7.139 8.612 14.537 0.0154 0.1092 0.2912 +13929TIP3 H197179 7.192 8.691 14.549 -0.6961 0.4193 1.5206 +13929TIP3 H297180 7.058 8.644 14.499 -0.2026 -0.0591 0.6159 +13930TIP3 OH297181 3.695 4.530 12.221 0.2142 0.7740 -0.2260 +13930TIP3 H197182 3.625 4.548 12.284 0.6829 0.8221 0.2912 +13930TIP3 H297183 3.720 4.439 12.239 0.4875 0.8535 -0.2009 +13931TIP3 OH297184 0.490 3.035 8.435 0.2734 -1.0123 -0.3693 +13931TIP3 H197185 0.535 3.047 8.519 1.0108 -0.7417 -0.7866 +13931TIP3 H297186 0.544 3.083 8.372 -2.4656 2.4655 -0.3699 +13932TIP3 OH297187 10.451 4.103 14.846 0.2270 0.1549 0.0998 +13932TIP3 H197188 10.508 4.088 14.922 -1.0388 0.5537 1.1571 +13932TIP3 H297189 10.368 4.131 14.884 -0.5560 -0.0315 -1.4314 +13933TIP3 OH297190 5.508 5.002 14.545 0.4256 0.2161 -0.1380 +13933TIP3 H197191 5.482 5.001 14.453 -2.4476 0.1025 0.5792 +13933TIP3 H297192 5.481 4.916 14.579 1.5863 0.1913 0.8228 +13934TIP3 OH297193 2.759 2.584 10.127 0.3992 0.4621 0.3294 +13934TIP3 H197194 2.817 2.509 10.114 1.9884 1.7866 -0.5076 +13934TIP3 H297195 2.818 2.659 10.135 -1.0743 1.4869 2.5245 +13935TIP3 OH297196 9.743 6.554 7.183 -0.1358 0.6357 0.2972 +13935TIP3 H197197 9.829 6.553 7.140 -0.7084 -0.0267 -0.8834 +13935TIP3 H297198 9.686 6.506 7.123 -1.7069 2.3975 0.3048 +13936TIP3 OH297199 6.065 0.295 16.334 -0.2839 0.0056 -0.4399 +13936TIP3 H197200 6.116 0.273 16.256 -1.0245 1.2152 -1.2883 +13936TIP3 H297201 5.993 0.349 16.302 0.3787 2.0657 1.2958 +13937TIP3 OH297202 3.619 9.908 11.843 0.0703 -0.4077 -0.4035 +13937TIP3 H197203 3.611 9.813 11.831 1.1657 -0.5857 0.1847 +13937TIP3 H297204 3.589 9.923 11.933 -0.0415 -0.2053 -0.4737 +13938TIP3 OH297205 6.373 2.733 10.714 0.1028 -0.1989 0.0669 +13938TIP3 H197206 6.345 2.674 10.644 -0.5483 0.4936 -0.2675 +13938TIP3 H297207 6.297 2.788 10.731 0.0505 -0.7208 1.7233 +13939TIP3 OH297208 0.469 4.814 12.580 -0.6281 0.3540 -0.5459 +13939TIP3 H197209 0.410 4.889 12.569 -0.9664 -0.0705 -1.8455 +13939TIP3 H297210 0.417 4.739 12.550 -0.4390 -0.4854 1.0990 +13940TIP3 OH297211 5.791 8.978 10.513 0.1635 -0.1533 0.2576 +13940TIP3 H197212 5.825 8.933 10.590 -1.6318 0.2667 1.3432 +13940TIP3 H297213 5.698 8.991 10.532 -0.1078 0.8402 -1.5672 +13941TIP3 OH297214 1.550 9.111 13.986 0.0808 -0.0977 -0.9211 +13941TIP3 H197215 1.574 9.171 13.916 -0.2630 1.2485 0.0629 +13941TIP3 H297216 1.470 9.069 13.956 -0.0203 0.4101 -1.3711 +13942TIP3 OH297217 10.440 0.046 10.708 -0.6236 -0.3573 -0.0680 +13942TIP3 H197218 10.413 0.134 10.680 0.8299 0.4784 0.9673 +13942TIP3 H297219 10.430 0.047 10.803 1.0431 -0.6602 0.1514 +13943TIP3 OH297220 5.841 9.489 15.597 -0.5107 0.8133 0.2512 +13943TIP3 H197221 5.884 9.420 15.546 0.4564 -0.3256 2.4716 +13943TIP3 H297222 5.883 9.570 15.568 -0.2370 0.2495 -0.9706 +13944TIP3 OH297223 7.589 5.017 8.697 -0.8824 -0.3682 0.1980 +13944TIP3 H197224 7.578 4.951 8.628 1.1094 -0.1060 -0.4284 +13944TIP3 H297225 7.626 5.093 8.652 0.5809 -0.2289 1.5273 +13945TIP3 OH297226 0.234 4.220 8.594 -0.1410 -0.1726 -0.5224 +13945TIP3 H197227 0.255 4.276 8.669 0.8694 -1.0669 -0.1153 +13945TIP3 H297228 0.262 4.271 8.518 -2.0598 1.1591 -0.4041 +13946TIP3 OH297229 1.810 10.188 8.700 0.4202 -0.5004 0.5889 +13946TIP3 H197230 1.870 10.151 8.635 0.0340 0.9555 -0.6459 +13946TIP3 H297231 1.864 10.245 8.754 0.3534 -0.0362 0.1687 +13947TIP3 OH297232 2.068 11.230 11.901 0.3102 -0.2325 0.3262 +13947TIP3 H197233 2.116 11.159 11.858 -0.5291 0.0025 -1.0525 +13947TIP3 H297234 1.995 11.186 11.945 -0.1270 -0.2760 -0.4100 +13948TIP3 OH297235 9.817 7.689 15.634 0.4492 -0.2447 0.2362 +13948TIP3 H197236 9.751 7.657 15.695 1.9350 -1.9546 1.0332 +13948TIP3 H297237 9.856 7.765 15.678 0.1534 -0.2458 0.5027 +13949TIP3 OH297238 1.603 2.430 10.838 0.3075 -0.0498 0.0832 +13949TIP3 H197239 1.574 2.352 10.791 -0.9743 1.2477 -1.4046 +13949TIP3 H297240 1.530 2.491 10.831 1.2735 1.3056 1.1794 +13950TIP3 OH297241 8.585 2.571 9.920 0.1764 -0.0037 0.1705 +13950TIP3 H197242 8.543 2.657 9.913 2.6920 1.1891 -2.2650 +13950TIP3 H297243 8.527 2.521 9.977 -1.5595 3.1791 1.4782 +13951TIP3 OH297244 6.247 9.477 12.586 -0.4731 0.0360 0.0064 +13951TIP3 H197245 6.164 9.517 12.614 1.3541 3.2488 1.3891 +13951TIP3 H297246 6.302 9.480 12.664 0.8697 -2.5339 -0.7286 +13952TIP3 OH297247 9.741 2.956 12.303 0.2149 1.2189 0.3938 +13952TIP3 H197248 9.831 2.988 12.291 0.4078 0.7787 0.6565 +13952TIP3 H297249 9.733 2.943 12.397 -0.7716 3.1177 0.6142 +13953TIP3 OH297250 5.234 10.881 8.469 -0.2915 0.2021 0.3820 +13953TIP3 H197251 5.217 10.934 8.391 0.3756 -0.4685 -0.2331 +13953TIP3 H297252 5.320 10.911 8.500 0.2546 -0.7522 -0.1782 +13954TIP3 OH297253 0.145 8.843 9.541 0.0905 -0.1570 0.3833 +13954TIP3 H197254 0.090 8.855 9.619 -2.4309 -1.1234 -1.1127 +13954TIP3 H297255 0.164 8.750 9.540 -0.9601 -0.3822 -0.7689 +13955TIP3 OH297256 4.896 5.176 14.276 0.1633 0.0698 0.3173 +13955TIP3 H197257 4.989 5.175 14.295 0.4159 -1.2168 -0.8135 +13955TIP3 H297258 4.889 5.211 14.187 -0.5944 1.6829 0.9697 +13956TIP3 OH297259 7.923 0.041 10.223 -0.0851 0.5858 -0.2712 +13956TIP3 H197260 7.961 0.118 10.180 -2.1129 0.7866 -1.8418 +13956TIP3 H297261 7.914 0.068 10.315 1.1897 1.4111 -0.3497 +13957TIP3 OH297262 5.806 8.050 13.825 -0.1898 -0.5144 -0.2639 +13957TIP3 H197263 5.865 7.980 13.851 -0.8810 -0.8143 0.5204 +13957TIP3 H297264 5.742 8.008 13.768 -0.5424 -0.4942 0.1197 +13958TIP3 OH297265 8.809 11.559 9.925 0.8841 -0.8763 -0.1290 +13958TIP3 H197266 8.825 11.652 9.910 2.4655 -0.9452 0.8362 +13958TIP3 H297267 8.761 11.556 10.008 1.3794 -0.9271 0.1629 +13959TIP3 OH297268 1.146 5.022 11.519 0.5248 -0.2960 0.2920 +13959TIP3 H197269 1.064 5.053 11.479 1.0935 0.2228 -0.5220 +13959TIP3 H297270 1.123 4.940 11.561 -0.6819 0.4268 1.1130 +13960TIP3 OH297271 4.358 11.346 14.660 -0.2815 -0.1229 -0.3121 +13960TIP3 H197272 4.296 11.273 14.649 0.9371 -1.1159 -0.7754 +13960TIP3 H297273 4.330 11.411 14.596 -0.5334 -0.7805 -0.8779 +13961TIP3 OH297274 2.732 8.898 14.043 0.4135 -0.3154 0.4163 +13961TIP3 H197275 2.796 8.871 13.977 -0.3784 0.2239 -0.6204 +13961TIP3 H297276 2.781 8.952 14.104 1.2194 -1.0204 0.4111 +13962TIP3 OH297277 2.859 5.247 11.503 0.4198 0.1508 0.6604 +13962TIP3 H197278 2.807 5.218 11.577 -0.2327 0.0510 0.1729 +13962TIP3 H297279 2.835 5.188 11.432 1.0007 0.2755 0.3489 +13963TIP3 OH297280 8.330 5.307 12.513 -0.7430 0.3742 0.1176 +13963TIP3 H197281 8.306 5.354 12.434 -3.3364 -0.2818 0.3996 +13963TIP3 H297282 8.382 5.369 12.564 -2.1460 2.1534 -0.5088 +13964TIP3 OH297283 7.813 4.906 11.335 0.3682 -0.1271 0.2537 +13964TIP3 H197284 7.779 4.903 11.425 -0.3646 -0.3859 -0.0304 +13964TIP3 H297285 7.784 4.823 11.296 0.8305 -0.0907 -0.1765 +13965TIP3 OH297286 5.174 8.813 15.118 -0.1122 -0.3294 0.1037 +13965TIP3 H197287 5.222 8.730 15.121 -1.3123 -1.0347 0.3748 +13965TIP3 H297288 5.088 8.792 15.154 -1.2283 0.4965 -1.9462 +13966TIP3 OH297289 1.330 9.092 14.289 0.6062 -0.2230 0.3037 +13966TIP3 H197290 1.264 9.059 14.350 0.4467 -1.8314 -0.6934 +13966TIP3 H297291 1.298 9.066 14.203 2.1772 -0.3679 -0.2568 +13967TIP3 OH297292 0.096 7.316 12.269 -0.3064 0.1605 0.0741 +13967TIP3 H197293 0.022 7.321 12.209 -0.1026 1.1377 -0.1135 +13967TIP3 H297294 0.078 7.239 12.323 -0.7999 -0.3738 -0.8264 +13968TIP3 OH297295 6.001 8.604 11.067 -0.7044 -0.0446 -0.4510 +13968TIP3 H197296 6.000 8.563 10.981 2.6008 1.6910 -1.5122 +13968TIP3 H297297 6.049 8.543 11.123 -0.3832 0.0231 -0.6450 +13969TIP3 OH297298 9.480 5.868 8.333 0.1694 0.3480 -0.6617 +13969TIP3 H197299 9.491 5.818 8.414 -3.9720 0.6667 0.3269 +13969TIP3 H297300 9.544 5.938 8.339 -0.8059 1.1361 3.1009 +13970TIP3 OH297301 7.845 1.143 11.458 0.3698 -0.0109 -0.0036 +13970TIP3 H197302 7.857 1.208 11.527 0.3716 -1.7616 1.7284 +13970TIP3 H297303 7.821 1.195 11.380 0.7099 2.0495 1.1900 +13971TIP3 OH297304 11.285 7.164 12.072 -0.2774 -0.5898 0.0607 +13971TIP3 H197305 11.321 7.183 11.986 -0.5641 1.0995 0.2848 +13971TIP3 H297306 11.358 7.129 12.122 0.4497 0.5198 -0.2109 +13972TIP3 OH297307 7.599 2.560 15.289 -0.1090 0.4105 -0.5606 +13972TIP3 H197308 7.677 2.524 15.331 0.8318 0.8970 -1.8152 +13972TIP3 H297309 7.579 2.639 15.338 0.8836 0.8934 -0.9098 +13973TIP3 OH297310 6.233 1.630 13.153 -0.3423 0.1845 0.0731 +13973TIP3 H197311 6.179 1.631 13.232 -0.5548 1.0744 -0.0726 +13973TIP3 H297312 6.310 1.682 13.177 0.2132 -0.6319 0.1081 +13974TIP3 OH297313 0.466 4.571 11.097 -0.8143 0.3119 -0.1073 +13974TIP3 H197314 0.450 4.600 11.007 -0.2848 0.3810 -0.1845 +13974TIP3 H297315 0.380 4.549 11.131 -1.0306 0.3914 -0.5991 +13975TIP3 OH297316 11.264 3.004 11.606 0.1446 -0.3716 0.6323 +13975TIP3 H197317 11.340 3.061 11.594 0.0890 0.0207 1.9371 +13975TIP3 H297318 11.289 2.921 11.565 1.4810 -0.3921 1.4220 +13976TIP3 OH297319 9.298 1.655 9.735 0.1960 -0.7004 -0.0543 +13976TIP3 H197320 9.263 1.651 9.824 1.0575 0.0254 0.3217 +13976TIP3 H297321 9.346 1.737 9.731 -1.1265 0.0537 -1.6833 +13977TIP3 OH297322 10.387 5.951 11.322 -0.0219 0.2364 -0.0932 +13977TIP3 H197323 10.320 5.888 11.298 1.4201 -0.8594 -1.4155 +13977TIP3 H297324 10.345 6.037 11.311 -1.4469 -0.4316 -0.0318 +13978TIP3 OH297325 0.362 1.967 10.092 0.1199 0.1057 -0.2515 +13978TIP3 H197326 0.321 1.937 10.173 -0.7169 1.9236 0.0416 +13978TIP3 H297327 0.389 2.057 10.110 1.8287 -0.1414 -1.3259 +13979TIP3 OH297328 9.467 4.419 8.413 0.2325 0.1255 0.1385 +13979TIP3 H197329 9.374 4.439 8.411 0.5364 1.6405 -1.7964 +13979TIP3 H297330 9.474 4.331 8.376 -0.3524 0.5853 -1.1302 +13980TIP3 OH297331 1.373 6.360 8.162 -0.0169 0.2063 0.3535 +13980TIP3 H197332 1.334 6.373 8.075 -2.2283 0.6056 1.3334 +13980TIP3 H297333 1.394 6.266 8.165 0.2230 0.2121 -0.6348 +13981TIP3 OH297334 4.000 4.943 8.749 -0.4806 0.4118 0.2837 +13981TIP3 H197335 3.968 4.853 8.749 0.1315 0.1916 0.2684 +13981TIP3 H297336 4.018 4.962 8.841 0.8945 -0.0347 0.1340 +13982TIP3 OH297337 10.756 0.990 10.831 -0.2370 0.1856 0.2612 +13982TIP3 H197338 10.751 0.958 10.741 0.5146 -1.4526 0.7593 +13982TIP3 H297339 10.815 0.929 10.875 -0.4498 1.0500 1.8288 +13983TIP3 OH297340 6.108 3.458 8.873 0.1480 0.2166 0.3137 +13983TIP3 H197341 6.016 3.479 8.891 -0.3639 -0.6726 -1.0657 +13983TIP3 H297342 6.110 3.440 8.779 2.0592 1.7493 0.0199 +13984TIP3 OH297343 0.656 5.667 11.060 -0.8849 0.4678 0.3408 +13984TIP3 H197344 0.561 5.653 11.067 -0.7591 -0.4570 0.4012 +13984TIP3 H297345 0.670 5.686 10.967 -1.0249 -0.3356 0.1478 +13985TIP3 OH297346 9.766 0.216 14.698 0.1604 -0.4618 0.0027 +13985TIP3 H197347 9.849 0.170 14.709 0.6878 0.0991 -1.3456 +13985TIP3 H297348 9.789 0.295 14.649 -0.8300 0.8493 1.5312 +13986TIP3 OH297349 6.937 4.893 10.426 -0.4020 -0.5366 -0.3311 +13986TIP3 H197350 6.970 4.976 10.392 -0.3891 -0.4581 -0.1240 +13986TIP3 H297351 6.987 4.826 10.380 1.4894 -0.4102 1.4357 +13987TIP3 OH297352 2.962 3.560 12.822 -0.7929 -0.2110 -0.4684 +13987TIP3 H197353 3.055 3.543 12.805 -0.2804 -0.0868 1.8683 +13987TIP3 H297354 2.917 3.527 12.744 1.1510 -0.7666 -1.4275 +13988TIP3 OH297355 0.223 11.031 7.498 0.2162 -0.2395 0.8159 +13988TIP3 H197356 0.139 11.045 7.455 0.5197 1.2736 0.6633 +13988TIP3 H297357 0.276 10.986 7.433 0.2447 0.8487 0.0549 +13989TIP3 OH297358 6.957 9.103 13.395 0.7845 -0.6738 -0.3916 +13989TIP3 H197359 6.923 9.061 13.474 0.4608 -0.1071 -0.2260 +13989TIP3 H297360 7.004 9.180 13.427 -1.7223 1.2054 -0.8533 +13990TIP3 OH297361 8.487 0.246 13.846 -0.1619 0.0164 0.2155 +13990TIP3 H197362 8.527 0.288 13.922 0.2998 -0.1070 0.0463 +13990TIP3 H297363 8.438 0.315 13.803 -0.2677 0.1319 0.5223 +13991TIP3 OH297364 6.718 2.256 13.950 -0.1886 -0.0857 -0.2226 +13991TIP3 H197365 6.715 2.275 13.856 -0.7241 -0.1883 -0.2294 +13991TIP3 H297366 6.627 2.263 13.978 -0.2148 -1.2963 0.0455 +13992TIP3 OH297367 5.167 3.266 10.633 0.0077 0.3648 -0.4398 +13992TIP3 H197368 5.255 3.234 10.617 0.7574 2.8859 -1.6709 +13992TIP3 H297369 5.170 3.359 10.613 -2.9111 0.5673 -0.3796 +13993TIP3 OH297370 8.677 0.851 13.435 0.3683 -0.1772 0.6841 +13993TIP3 H197371 8.645 0.880 13.349 1.6308 1.5008 0.7307 +13993TIP3 H297372 8.703 0.932 13.479 1.0750 -1.1464 2.1089 +13994TIP3 OH297373 6.332 9.514 14.442 0.2291 -0.3195 0.1350 +13994TIP3 H197374 6.372 9.593 14.479 -0.4928 0.1968 -0.1463 +13994TIP3 H297375 6.315 9.458 14.518 0.0020 0.1507 0.4396 +13995TIP3 OH297376 10.942 9.321 9.001 0.0752 -0.4971 0.7621 +13995TIP3 H197377 10.934 9.227 9.018 -2.0170 -0.5432 -0.1338 +13995TIP3 H297378 10.906 9.333 8.913 -0.4694 1.2341 1.1648 +13996TIP3 OH297379 3.197 3.598 12.453 0.3749 0.5867 0.3067 +13996TIP3 H197380 3.185 3.535 12.524 -0.6767 0.0730 -0.2996 +13996TIP3 H297381 3.214 3.544 12.376 -1.3663 0.9590 -0.3913 +13997TIP3 OH297382 1.407 4.566 7.442 -0.0062 -0.0008 0.0942 +13997TIP3 H197383 1.416 4.523 7.527 0.2414 -3.5144 -1.5274 +13997TIP3 H297384 1.313 4.582 7.433 0.0372 1.1981 1.2663 +13998TIP3 OH297385 1.578 4.250 10.537 0.5643 -0.1575 0.5085 +13998TIP3 H197386 1.642 4.312 10.504 2.7230 -1.0458 2.6943 +13998TIP3 H297387 1.604 4.166 10.500 -2.1110 0.0082 -2.1334 +13999TIP3 OH297388 11.215 3.557 10.130 0.4366 0.5340 0.3813 +13999TIP3 H197389 11.215 3.556 10.225 0.1173 -0.9270 0.3915 +13999TIP3 H297390 11.290 3.501 10.106 -1.3482 -1.8115 -0.1500 +14000TIP3 OH297391 7.950 6.604 11.792 0.1144 -0.1105 -0.2623 +14000TIP3 H197392 7.940 6.546 11.868 0.2582 1.2203 0.8009 +14000TIP3 H297393 7.962 6.691 11.830 0.8758 0.4833 -1.8137 +14001TIP3 OH297394 10.792 6.016 8.671 -0.0080 -0.0623 -0.8489 +14001TIP3 H197395 10.850 6.020 8.595 0.5622 -0.7496 -0.4684 +14001TIP3 H297396 10.826 5.942 8.723 0.4201 1.1824 0.7285 +14002TIP3 OH297397 0.094 5.695 9.923 -0.0862 -0.1149 -0.2791 +14002TIP3 H197398 0.180 5.733 9.944 0.6374 -2.5733 1.7755 +14002TIP3 H297399 0.032 5.743 9.977 0.2051 0.6980 -0.6586 +14003TIP3 OH297400 0.497 10.062 13.263 -0.7149 0.0943 -0.0795 +14003TIP3 H197401 0.483 10.010 13.342 -1.7264 -0.0353 -0.3336 +14003TIP3 H297402 0.442 10.140 13.275 0.5177 0.9594 0.1406 +14004TIP3 OH297403 7.894 3.303 15.330 0.4073 0.5026 0.2542 +14004TIP3 H197404 7.983 3.314 15.296 0.2623 -1.2687 -0.8380 +14004TIP3 H297405 7.903 3.233 15.395 -0.4333 -0.9934 -1.1697 +14005TIP3 OH297406 0.789 8.267 11.282 0.5057 0.3217 -0.0626 +14005TIP3 H197407 0.798 8.183 11.236 -0.7253 -0.2374 0.6611 +14005TIP3 H297408 0.746 8.324 11.219 0.5118 0.1330 -0.2394 +14006TIP3 OH297409 4.220 6.506 10.049 0.1572 0.1587 0.4443 +14006TIP3 H197410 4.136 6.551 10.060 -0.6291 -1.5925 2.2298 +14006TIP3 H297411 4.201 6.437 9.985 0.6928 0.7873 -0.4010 +14007TIP3 OH297412 4.219 2.264 14.361 0.3376 0.3970 0.0065 +14007TIP3 H197413 4.267 2.219 14.431 -1.0406 1.4428 1.7184 +14007TIP3 H297414 4.275 2.256 14.284 1.8801 -0.9029 1.1941 +14008TIP3 OH297415 3.397 3.645 13.027 -0.0026 -0.1885 -0.5199 +14008TIP3 H197416 3.331 3.588 13.065 0.7312 -0.5018 0.3109 +14008TIP3 H297417 3.467 3.648 13.092 -0.4478 2.4864 -0.0442 +14009TIP3 OH297418 4.317 5.678 14.197 -1.0291 -0.3487 -0.1470 +14009TIP3 H197419 4.288 5.750 14.253 -0.3128 0.1168 -0.3422 +14009TIP3 H297420 4.383 5.632 14.249 1.0378 1.2159 -1.2128 +14010TIP3 OH297421 3.887 2.861 14.997 0.2273 0.2554 -0.4413 +14010TIP3 H197422 3.895 2.838 15.089 -0.9776 -0.0740 -0.3999 +14010TIP3 H297423 3.969 2.905 14.976 1.2087 -1.1108 0.3552 +14011TIP3 OH297424 11.489 8.613 10.697 -0.8698 -0.1981 0.0201 +14011TIP3 H197425 11.468 8.545 10.633 -0.1189 -0.2537 -0.1698 +14011TIP3 H297426 11.503 8.565 10.779 -0.1520 -0.3002 -0.1560 +14012TIP3 OH297427 3.771 5.506 9.003 -0.0836 0.4689 -0.1320 +14012TIP3 H197428 3.789 5.585 8.952 -1.2901 0.4039 -0.6901 +14012TIP3 H297429 3.678 5.513 9.027 0.0188 -0.3508 0.5697 +14013TIP3 OH297430 7.645 7.650 14.879 -0.5983 -0.3347 0.2560 +14013TIP3 H197431 7.704 7.724 14.887 -1.0260 -0.0726 1.0998 +14013TIP3 H297432 7.696 7.583 14.832 -0.2088 0.4709 -0.4948 +14014TIP3 OH297433 4.251 10.892 9.765 0.0896 -0.2837 -0.0609 +14014TIP3 H197434 4.272 10.799 9.758 -2.6204 -0.9305 -0.5296 +14014TIP3 H297435 4.271 10.914 9.857 1.8260 -0.9796 -0.2322 +14015TIP3 OH297436 9.566 3.893 15.687 0.2701 0.1874 -0.6342 +14015TIP3 H197437 9.517 3.857 15.760 1.0410 1.2296 0.4259 +14015TIP3 H297438 9.555 3.829 15.617 -2.4309 0.2875 -0.4036 +14016TIP3 OH297439 4.955 4.687 11.801 1.0257 0.3906 0.2899 +14016TIP3 H197440 4.975 4.593 11.809 0.7655 0.2225 -0.8215 +14016TIP3 H297441 4.888 4.703 11.867 -0.2092 -0.6220 -0.6712 +14017TIP3 OH297442 4.598 5.232 9.297 -0.0336 -0.3483 0.3046 +14017TIP3 H197443 4.675 5.219 9.352 0.4773 0.1507 -0.2782 +14017TIP3 H297444 4.552 5.306 9.338 -1.3410 -1.9528 1.8681 +14018TIP3 OH297445 3.068 10.153 10.284 0.6335 -0.0633 -0.0925 +14018TIP3 H197446 3.100 10.106 10.207 0.8906 -0.8715 0.5027 +14018TIP3 H297447 3.042 10.085 10.346 0.0671 0.5767 0.4001 +14019TIP3 OH297448 2.633 1.849 15.581 0.5512 0.0601 0.1303 +14019TIP3 H197449 2.595 1.762 15.596 0.2664 -0.1953 -1.7521 +14019TIP3 H297450 2.558 1.907 15.570 0.5519 -0.3202 -2.9199 +14020TIP3 OH297451 7.433 6.094 8.991 -0.5631 -0.2945 -0.3481 +14020TIP3 H197452 7.346 6.115 8.957 -0.6896 -2.4223 -1.5431 +14020TIP3 H297453 7.484 6.175 8.982 -2.1616 0.7415 -0.4025 +14021TIP3 OH297454 3.752 3.921 8.246 0.0328 -0.4130 -0.0123 +14021TIP3 H197455 3.706 3.967 8.176 0.7824 1.0535 0.4148 +14021TIP3 H297456 3.840 3.906 8.211 0.0857 -0.6393 0.2131 +14022TIP3 OH297457 7.474 8.789 16.064 0.0811 0.1132 -0.0692 +14022TIP3 H197458 7.431 8.873 16.050 1.3508 0.5958 -1.3855 +14022TIP3 H297459 7.461 8.770 16.157 1.0943 2.5266 0.6272 +14023TIP3 OH297460 0.855 11.444 11.045 -0.3991 0.1324 -0.2199 +14023TIP3 H197461 0.861 11.363 10.996 -0.9409 -0.4427 0.6495 +14023TIP3 H297462 0.761 11.461 11.055 -0.2951 0.6979 -0.1225 +14024TIP3 OH297463 2.780 2.158 14.533 -0.2002 0.0421 0.0113 +14024TIP3 H197464 2.692 2.195 14.533 -0.5730 -0.7754 1.0614 +14024TIP3 H297465 2.767 2.063 14.531 0.6752 -0.0857 -0.4041 +14025TIP3 OH297466 3.629 10.850 13.847 -0.0371 0.2561 0.4511 +14025TIP3 H197467 3.565 10.858 13.918 -0.1884 1.3999 0.2110 +14025TIP3 H297468 3.586 10.795 13.782 -0.1666 -0.2434 0.9514 +14026TIP3 OH297469 7.414 11.298 8.598 -0.3207 -0.1252 -0.0700 +14026TIP3 H197470 7.404 11.281 8.504 1.9407 0.4899 -0.4650 +14026TIP3 H297471 7.449 11.216 8.634 0.4767 0.2129 -0.0748 +14027TIP3 OH297472 4.869 8.829 11.541 0.1434 -0.0423 -0.3774 +14027TIP3 H197473 4.873 8.924 11.527 -0.2421 -0.0180 -0.3472 +14027TIP3 H297474 4.879 8.818 11.636 -0.2483 0.0022 -0.3268 +14028TIP3 OH297475 5.085 8.431 6.487 -0.0501 -0.6035 -0.1372 +14028TIP3 H197476 5.162 8.408 6.537 0.5940 -0.1633 -0.9055 +14028TIP3 H297477 5.085 8.370 6.413 -1.6691 -2.0835 0.9841 +14029TIP3 OH297478 8.184 6.508 9.065 0.1063 0.3339 0.7220 +14029TIP3 H197479 8.261 6.529 9.013 -0.2756 -0.7962 -0.3406 +14029TIP3 H297480 8.216 6.505 9.155 0.9470 1.4968 0.4891 +14030TIP3 OH297481 1.881 1.375 13.522 -0.4952 0.2755 0.0582 +14030TIP3 H197482 1.827 1.298 13.505 -0.0831 -0.2065 0.8394 +14030TIP3 H297483 1.915 1.361 13.611 -0.4998 1.4148 0.2505 +14031TIP3 OH297484 1.057 6.798 9.207 -0.2095 -0.1947 0.0186 +14031TIP3 H197485 1.053 6.800 9.303 -1.1658 -1.3897 0.0165 +14031TIP3 H297486 1.137 6.749 9.188 -1.1381 -1.8818 0.2510 +14032TIP3 OH297487 8.866 10.756 14.012 -0.1861 0.1265 -0.5380 +14032TIP3 H197488 8.935 10.757 14.079 -0.7542 0.7098 0.0645 +14032TIP3 H297489 8.814 10.678 14.032 0.4148 -0.4238 -1.1179 +14033TIP3 OH297490 8.368 4.442 14.392 0.4655 0.3883 0.1017 +14033TIP3 H197491 8.393 4.353 14.420 -2.3236 -0.8028 -0.8301 +14033TIP3 H297492 8.384 4.442 14.297 2.8411 1.8482 0.4184 +14034TIP3 OH297493 6.643 5.674 8.549 0.0677 0.4274 -0.1351 +14034TIP3 H197494 6.677 5.694 8.462 -0.0912 -0.1986 -0.3480 +14034TIP3 H297495 6.570 5.614 8.533 0.3981 -0.1442 0.4669 +14035TIP3 OH297496 11.594 2.313 9.025 0.4240 0.2401 0.0592 +14035TIP3 H197497 11.595 2.405 8.999 -0.5130 0.2294 -0.0348 +14035TIP3 H297498 11.558 2.266 8.950 -1.0711 0.0522 0.8602 +14036TIP3 OH297499 1.686 6.558 10.536 0.1281 0.3327 0.0451 +14036TIP3 H197500 1.729 6.625 10.484 0.2965 1.5084 1.6251 +14036TIP3 H297501 1.594 6.586 10.539 -0.3667 -0.9706 -1.4685 +14037TIP3 OH297502 7.643 5.811 21.021 -0.2647 0.1593 0.1739 +14037TIP3 H197503 7.602 5.761 20.950 0.3341 -1.1511 0.7200 +14037TIP3 H297504 7.706 5.867 20.976 -1.6133 1.1571 -0.5389 +14038TIP3 OH297505 0.698 3.147 14.403 0.1828 0.1803 0.4421 +14038TIP3 H197506 0.677 3.177 14.491 0.7011 -0.4112 0.7682 +14038TIP3 H297507 0.616 3.110 14.370 -0.2619 1.2231 0.3217 +14039TIP3 OH297508 3.291 10.139 12.435 -0.5478 0.3850 -0.3300 +14039TIP3 H197509 3.275 10.090 12.354 0.5832 0.9463 -0.9190 +14039TIP3 H297510 3.233 10.215 12.429 0.0893 0.8387 -1.0151 +14040TIP3 OH297511 10.061 8.742 12.422 -0.3577 0.4591 0.5204 +14040TIP3 H197512 10.088 8.814 12.365 0.0380 -0.7731 -0.9307 +14040TIP3 H297513 10.019 8.784 12.496 -0.1688 2.1761 -0.3034 +14041TIP3 OH297514 10.329 2.527 14.336 0.0492 -0.3750 -0.1107 +14041TIP3 H197515 10.245 2.491 14.304 -0.5404 0.1017 0.8701 +14041TIP3 H297516 10.345 2.480 14.418 1.2607 -1.1660 -0.7601 +14042TIP3 OH297517 3.725 7.031 11.376 -0.4622 0.0103 0.3576 +14042TIP3 H197518 3.715 7.023 11.471 -0.9953 0.0953 0.3135 +14042TIP3 H297519 3.727 6.941 11.344 -1.2028 -0.0204 0.3676 +14043TIP3 OH297520 3.030 6.947 14.307 -0.6109 -0.5336 -0.4954 +14043TIP3 H197521 3.027 7.041 14.325 -2.4010 -0.6431 0.0215 +14043TIP3 H297522 3.020 6.941 14.212 0.6890 -0.1812 -0.6645 +14044TIP3 OH297523 10.038 8.692 11.955 0.3856 0.3761 -0.2262 +14044TIP3 H197524 10.083 8.667 12.036 -1.4439 -3.4989 -0.2127 +14044TIP3 H297525 10.082 8.642 11.887 -2.3957 -1.9261 -0.4918 +14045TIP3 OH297526 5.434 10.826 10.357 -0.6201 -0.1282 0.1873 +14045TIP3 H197527 5.520 10.863 10.341 -0.5328 -1.4570 -3.1681 +14045TIP3 H297528 5.383 10.898 10.393 1.0678 1.5755 -0.6726 +14046TIP3 OH297529 5.040 7.491 15.641 -0.2657 -0.1875 -0.0598 +14046TIP3 H197530 5.073 7.449 15.720 1.3173 0.7850 -0.1765 +14046TIP3 H297531 5.021 7.417 15.582 -1.2969 -0.9104 1.1141 +14047TIP3 OH297532 8.915 1.174 15.180 -0.4959 -0.2579 0.1153 +14047TIP3 H197533 8.888 1.235 15.111 1.2042 0.6027 0.1596 +14047TIP3 H297534 9.010 1.176 15.177 -0.3437 0.5096 3.1142 +14048TIP3 OH297535 6.266 1.954 9.197 0.5389 -0.2267 -0.4223 +14048TIP3 H197536 6.264 2.049 9.184 0.0458 -0.2546 -0.5829 +14048TIP3 H297537 6.257 1.918 9.108 -0.5373 -0.4244 -0.2419 +14049TIP3 OH297538 8.653 9.522 13.601 -0.1049 0.0505 0.6045 +14049TIP3 H197539 8.655 9.430 13.627 1.1384 0.1136 0.8175 +14049TIP3 H297540 8.579 9.529 13.541 0.4823 -1.3379 -0.3203 +14050TIP3 OH297541 0.145 5.928 8.554 -0.3703 0.5129 -0.4087 +14050TIP3 H197542 0.132 5.864 8.485 -0.9872 0.7192 -0.4896 +14050TIP3 H297543 0.234 5.961 8.541 -0.8946 1.4303 -1.8457 +14051TIP3 OH297544 6.992 5.834 14.765 0.1474 -0.9465 0.2534 +14051TIP3 H197545 6.936 5.801 14.694 0.6732 1.1768 -1.2515 +14051TIP3 H297546 6.938 5.898 14.810 -0.4174 -2.7524 2.3148 +14052TIP3 OH297547 8.833 1.820 13.953 -0.4946 -0.3271 -0.4865 +14052TIP3 H197548 8.791 1.803 13.869 -0.0390 0.7610 -0.9412 +14052TIP3 H297549 8.762 1.855 14.008 -0.4535 0.4477 -0.9112 +14053TIP3 OH297550 11.631 0.836 11.594 -0.2137 -0.0919 0.0199 +14053TIP3 H197551 11.602 0.850 11.504 -1.1784 0.0733 0.3472 +14053TIP3 H297552 11.553 0.852 11.647 0.8282 1.9963 1.0649 +14054TIP3 OH297553 10.552 3.825 13.025 -0.1128 0.1109 0.3679 +14054TIP3 H197554 10.494 3.748 13.030 -0.8767 0.6441 -0.0850 +14054TIP3 H297555 10.558 3.844 12.932 0.4160 0.3616 0.4505 +14055TIP3 OH297556 7.959 8.190 15.201 0.4032 0.0618 0.4334 +14055TIP3 H197557 7.899 8.223 15.135 -0.1254 -1.0229 0.3406 +14055TIP3 H297558 7.902 8.161 15.273 0.9337 0.7227 1.1328 +14056TIP3 OH297559 6.250 11.556 9.753 -0.3957 -0.1621 0.3275 +14056TIP3 H197560 6.214 11.561 9.665 0.9093 2.3430 -0.1383 +14056TIP3 H297561 6.186 11.601 9.808 -0.5820 -0.5795 0.4604 +14057TIP3 OH297562 0.432 7.224 10.059 0.2695 -0.2764 0.0196 +14057TIP3 H197563 0.402 7.313 10.039 0.3152 -0.3337 -0.2982 +14057TIP3 H297564 0.517 7.217 10.017 0.8161 -0.0608 1.0512 +14058TIP3 OH297565 0.518 9.069 11.227 -0.3985 -0.2095 -0.3984 +14058TIP3 H197566 0.520 9.156 11.188 0.0960 0.3948 0.9184 +14058TIP3 H297567 0.472 9.081 11.310 -0.5606 -1.2682 -0.3127 +14059TIP3 OH297568 4.858 6.746 14.118 0.2322 -0.3160 0.0476 +14059TIP3 H197569 4.900 6.831 14.131 1.8286 -1.0575 -0.1612 +14059TIP3 H297570 4.842 6.741 14.024 -1.8131 0.6061 0.2775 +14060TIP3 OH297571 0.291 7.633 14.400 -0.2002 -0.1533 -0.6907 +14060TIP3 H197572 0.292 7.722 14.435 -1.6849 -0.2961 -0.1970 +14060TIP3 H297573 0.327 7.579 14.471 -2.9507 -0.4065 0.6348 +14061TIP3 OH297574 6.030 6.005 14.854 0.2214 0.2586 -0.3112 +14061TIP3 H197575 6.036 6.062 14.931 0.7473 -1.5114 1.0220 +14061TIP3 H297576 6.119 6.004 14.819 -0.3100 2.2394 -1.9114 +14062TIP3 OH297577 5.982 7.022 8.430 -0.0027 0.1542 0.1831 +14062TIP3 H197578 5.989 7.072 8.511 -1.0873 -0.6288 0.7855 +14062TIP3 H297579 6.043 6.948 8.442 0.4592 0.4913 -0.0686 +14063TIP3 OH297580 9.467 10.168 10.247 -0.0136 -0.1089 0.1488 +14063TIP3 H197581 9.522 10.207 10.315 -0.0848 -1.2850 0.9253 +14063TIP3 H297582 9.380 10.206 10.262 0.1795 0.3416 0.1212 +14064TIP3 OH297583 9.007 1.630 15.621 0.3153 0.7845 -0.3876 +14064TIP3 H197584 9.098 1.658 15.637 0.5983 0.2045 -0.9551 +14064TIP3 H297585 9.008 1.536 15.634 -1.5271 1.1648 5.9905 +14065TIP3 OH297586 3.731 6.949 10.735 0.0864 0.5300 0.9915 +14065TIP3 H197587 3.720 6.984 10.823 -0.2552 0.0596 1.1417 +14065TIP3 H297588 3.681 6.867 10.736 -1.3752 1.3628 -0.1429 +14066TIP3 OH297589 6.768 9.260 14.933 0.4657 0.0295 -0.0456 +14066TIP3 H197590 6.721 9.336 14.899 1.1648 0.1507 -0.7664 +14066TIP3 H297591 6.747 9.259 15.027 -0.5852 0.3525 -0.2582 +14067TIP3 OH297592 2.561 9.490 7.645 -0.6987 -0.5463 -0.0675 +14067TIP3 H197593 2.597 9.498 7.556 -1.0091 0.4691 -0.1078 +14067TIP3 H297594 2.475 9.532 7.640 -0.3534 0.3079 0.9272 +14068TIP3 OH297595 3.458 10.635 11.528 -0.4745 -0.1457 0.1245 +14068TIP3 H197596 3.472 10.554 11.577 -0.9353 0.6315 1.6032 +14068TIP3 H297597 3.503 10.621 11.445 -0.5929 -1.9330 0.3210 +14069TIP3 OH297598 5.751 4.434 9.291 0.5466 0.4940 0.1932 +14069TIP3 H197599 5.775 4.449 9.200 -0.6143 0.4847 -0.1312 +14069TIP3 H297600 5.823 4.383 9.327 0.5857 -0.2990 -0.9706 +14070TIP3 OH297601 11.576 6.756 13.439 0.1770 -0.2322 0.0071 +14070TIP3 H197602 11.548 6.673 13.400 0.4890 0.5159 -1.8871 +14070TIP3 H297603 11.545 6.823 13.378 0.6290 1.0177 1.0984 +14071TIP3 OH297604 2.105 10.201 14.375 0.4032 0.3480 0.0087 +14071TIP3 H197605 2.105 10.250 14.293 -0.6146 -0.1713 -0.3111 +14071TIP3 H297606 2.086 10.266 14.442 -1.9702 0.2726 -0.5192 +14072TIP3 OH297607 10.698 1.723 11.809 0.2755 0.4514 0.4332 +14072TIP3 H197608 10.652 1.741 11.891 0.5953 0.3681 0.6322 +14072TIP3 H297609 10.649 1.772 11.743 -1.4397 -1.3359 0.2680 +14073TIP3 OH297610 4.075 0.512 12.721 0.5932 -0.1046 -0.9052 +14073TIP3 H197611 3.984 0.523 12.693 0.2879 2.7052 0.8042 +14073TIP3 H297612 4.125 0.567 12.661 0.8985 -0.0586 -0.6087 +14074TIP3 OH297613 9.459 10.468 10.961 0.3337 0.0899 -0.3345 +14074TIP3 H197614 9.441 10.521 11.039 -0.9981 -1.1071 0.2145 +14074TIP3 H297615 9.404 10.506 10.893 1.4199 1.0715 -0.6954 +14075TIP3 OH297616 8.102 6.205 11.576 0.1098 0.5517 -0.5412 +14075TIP3 H197617 8.146 6.120 11.574 -1.3294 -0.2124 -1.3922 +14075TIP3 H297618 8.143 6.254 11.504 0.7050 0.4483 -0.2731 +14076TIP3 OH297619 0.596 4.780 8.200 0.2439 -0.3419 0.0146 +14076TIP3 H197620 0.540 4.799 8.125 1.0607 3.3244 0.1353 +14076TIP3 H297621 0.536 4.755 8.270 -0.7582 -1.0831 -1.0764 +14077TIP3 OH297622 7.819 5.758 9.920 0.3312 -0.6708 -0.3423 +14077TIP3 H197623 7.735 5.804 9.925 1.1047 0.8171 -0.3276 +14077TIP3 H297624 7.844 5.745 10.012 -0.2268 -1.8163 -0.3383 +14078TIP3 OH297625 8.028 0.811 12.951 0.1796 -0.3644 -0.0689 +14078TIP3 H197626 8.116 0.848 12.937 0.1980 -0.0933 0.7052 +14078TIP3 H297627 8.032 0.775 13.039 -0.2451 -1.0753 -0.3409 +14079TIP3 OH297628 10.477 7.287 15.607 -0.4959 0.1718 0.0930 +14079TIP3 H197629 10.408 7.263 15.670 -1.6660 0.5943 -0.9849 +14079TIP3 H297630 10.490 7.381 15.621 -0.9822 0.3303 -0.4999 +14080TIP3 OH297631 11.275 8.643 10.013 -0.2839 0.3695 0.7029 +14080TIP3 H197632 11.207 8.686 10.065 -0.7000 -0.1364 0.5827 +14080TIP3 H297633 11.228 8.578 9.960 0.1914 0.5646 0.0269 +14081TIP3 OH297634 1.548 6.768 13.761 -0.0337 -0.7864 0.1989 +14081TIP3 H197635 1.622 6.733 13.811 0.5353 -2.2979 -1.5965 +14081TIP3 H297636 1.515 6.693 13.712 -0.1707 0.7016 -2.1403 +14082TIP3 OH297637 4.970 1.235 11.465 0.0252 0.8663 0.0614 +14082TIP3 H197638 4.965 1.148 11.425 -0.8835 0.7090 0.4901 +14082TIP3 H297639 5.056 1.238 11.508 1.0501 1.0593 -1.9075 +14083TIP3 OH297640 11.255 1.102 9.386 -0.0177 0.3701 -0.4283 +14083TIP3 H197641 11.176 1.090 9.333 -1.0027 0.5351 0.9422 +14083TIP3 H297642 11.294 1.015 9.392 -1.4825 -0.2495 0.9239 +14084TIP3 OH297643 0.632 9.841 14.688 0.3594 -0.2869 0.1906 +14084TIP3 H197644 0.580 9.899 14.633 1.0517 1.1586 1.0153 +14084TIP3 H297645 0.576 9.823 14.764 0.6143 0.3397 0.5329 +14085TIP3 OH297646 5.211 1.257 11.589 -0.2761 -0.2580 -0.0250 +14085TIP3 H197647 5.257 1.313 11.527 0.3598 -0.9834 -0.2207 +14085TIP3 H297648 5.247 1.281 11.675 0.7531 -1.0822 -0.2150 +14086TIP3 OH297649 1.371 0.028 9.879 -0.1835 0.1816 -0.1130 +14086TIP3 H197650 1.345 0.023 9.971 0.4744 2.8981 0.2909 +14086TIP3 H297651 1.452 0.077 9.879 1.0517 -1.6699 -2.0261 +14087TIP3 OH297652 9.671 0.616 15.122 0.1031 -0.1197 0.4407 +14087TIP3 H197653 9.583 0.581 15.114 0.0998 0.1505 -1.0082 +14087TIP3 H297654 9.662 0.710 15.109 0.6320 -0.1331 -0.1193 +14088TIP3 OH297655 0.378 4.160 12.858 0.3709 -0.2386 0.1201 +14088TIP3 H197656 0.444 4.105 12.900 0.3081 -0.1393 0.3529 +14088TIP3 H297657 0.353 4.223 12.926 2.4622 1.9009 -0.9604 +14089TIP3 OH297658 4.284 3.805 10.348 -0.4807 -0.2040 0.4329 +14089TIP3 H197659 4.319 3.827 10.262 -1.2734 -0.0682 0.1334 +14089TIP3 H297660 4.356 3.763 10.394 -0.0392 -0.2410 -0.2839 +14090TIP3 OH297661 4.757 8.735 11.972 0.1926 0.1308 -0.2845 +14090TIP3 H197662 4.676 8.786 11.963 0.7202 0.6305 -2.8526 +14090TIP3 H297663 4.733 8.663 12.031 -1.4767 1.4912 0.7858 +14091TIP3 OH297664 9.424 10.530 8.474 -0.4660 -0.2630 -0.9526 +14091TIP3 H197665 9.491 10.597 8.456 -0.4729 -0.1878 -0.7049 +14091TIP3 H297666 9.365 10.572 8.537 0.3348 -0.9945 0.3374 +14092TIP3 OH297667 1.541 0.022 11.736 -0.3516 -0.2516 0.4936 +14092TIP3 H197668 1.508 0.101 11.780 -0.8778 -1.3987 2.2489 +14092TIP3 H297669 1.622 0.001 11.783 -0.1425 -0.6817 -0.0520 +14093TIP3 OH297670 3.187 1.249 13.653 -0.3027 0.4844 -0.1147 +14093TIP3 H197671 3.202 1.250 13.559 1.0969 0.6337 0.0852 +14093TIP3 H297672 3.092 1.248 13.662 -0.4661 0.8714 -1.5164 +14094TIP3 OH297673 6.085 2.504 11.498 -0.3913 -0.5720 0.9784 +14094TIP3 H197674 6.163 2.512 11.443 -2.4575 1.9520 -1.8502 +14094TIP3 H297675 6.108 2.551 11.579 0.7150 1.0233 -0.2075 +14095TIP3 OH297676 6.794 3.897 10.110 0.1339 -0.3280 0.3053 +14095TIP3 H197677 6.707 3.925 10.081 -0.0039 0.5461 1.5029 +14095TIP3 H297678 6.777 3.817 10.160 0.1261 -0.6276 -0.1674 +14096TIP3 OH297679 4.273 9.743 10.982 0.2238 -0.1731 0.3221 +14096TIP3 H197680 4.305 9.786 11.061 -1.1061 0.7666 0.3776 +14096TIP3 H297681 4.194 9.696 11.009 -0.3062 0.2434 -0.4492 +14097TIP3 OH297682 0.324 4.390 10.900 0.1561 0.4358 -0.0455 +14097TIP3 H197683 0.235 4.425 10.907 -0.5958 -1.2625 -0.5127 +14097TIP3 H297684 0.329 4.326 10.971 0.5228 -0.4150 -0.8162 +14098TIP3 OH297685 6.421 4.435 14.683 0.5147 0.6605 0.4193 +14098TIP3 H197686 6.473 4.356 14.690 -1.7181 -1.1477 -1.5995 +14098TIP3 H297687 6.389 4.452 14.771 1.7563 -0.1138 1.0406 +14099TIP3 OH297688 9.046 8.266 9.826 0.6026 -0.2916 0.2216 +14099TIP3 H197689 8.986 8.194 9.806 1.1145 -1.0361 1.2317 +14099TIP3 H297690 9.129 8.222 9.846 0.1824 0.2337 3.9340 +14100TIP3 OH297691 5.446 4.509 13.302 0.3143 -0.3383 0.7513 +14100TIP3 H197692 5.486 4.422 13.314 -0.8219 -0.7437 1.8778 +14100TIP3 H297693 5.362 4.502 13.347 -1.2173 0.3597 -1.7903 +14101TIP3 OH297694 1.906 7.581 10.122 0.1303 -0.2113 -0.7322 +14101TIP3 H197695 1.934 7.500 10.165 0.0084 -0.1181 -0.4738 +14101TIP3 H297696 1.810 7.581 10.133 0.1411 0.0179 -0.6418 +14102TIP3 OH297697 2.173 10.246 9.805 0.3632 0.1366 -0.0781 +14102TIP3 H197698 2.094 10.202 9.837 0.0679 1.3674 0.9613 +14102TIP3 H297699 2.169 10.237 9.710 -1.0490 0.2201 -0.0459 +14103TIP3 OH297700 6.900 8.181 7.870 -0.1058 -0.0554 0.0257 +14103TIP3 H197701 6.815 8.195 7.829 -0.1396 1.4440 0.5394 +14103TIP3 H297702 6.961 8.171 7.796 -0.0894 3.0359 -0.5093 +14104TIP3 OH297703 5.409 1.579 14.462 0.1464 -0.7162 -0.0081 +14104TIP3 H197704 5.395 1.587 14.556 -0.5921 -0.5073 -0.1308 +14104TIP3 H297705 5.382 1.664 14.426 -2.5246 -1.7515 -0.7222 +14105TIP3 OH297706 8.779 5.746 7.687 0.2909 0.2937 -0.4196 +14105TIP3 H197707 8.869 5.714 7.683 -0.1358 -0.8785 -2.4200 +14105TIP3 H297708 8.731 5.677 7.734 0.1679 0.1335 -0.7746 +14106TIP3 OH297709 7.770 2.885 10.533 0.4640 -0.1462 0.2943 +14106TIP3 H197710 7.831 2.854 10.466 0.4998 -0.7924 0.6152 +14106TIP3 H297711 7.705 2.935 10.484 1.4300 0.8464 -0.0082 +14107TIP3 OH297712 6.892 3.963 13.374 -0.4777 0.4845 0.1163 +14107TIP3 H197713 6.798 3.954 13.362 -0.3652 0.9229 -1.2566 +14107TIP3 H297714 6.929 3.944 13.288 0.7504 -0.4327 0.8181 +14108TIP3 OH297715 7.564 1.932 12.104 0.0608 0.2155 0.1625 +14108TIP3 H197716 7.491 1.990 12.127 -0.2788 0.0923 -0.5747 +14108TIP3 H297717 7.632 1.954 12.167 -1.0651 -0.5783 1.7374 +14109TIP3 OH297718 7.116 2.438 10.961 -0.3073 0.2345 -0.2997 +14109TIP3 H197719 7.034 2.422 11.009 -0.9752 0.0029 -1.4687 +14109TIP3 H297720 7.104 2.524 10.923 0.8634 1.0991 1.1695 +14110TIP3 OH297721 5.516 11.390 10.438 -0.1325 0.3495 0.5048 +14110TIP3 H197722 5.488 11.329 10.506 -1.5379 0.1134 -0.2398 +14110TIP3 H297723 5.448 11.457 10.435 -0.5158 -0.0615 -1.1593 +14111TIP3 OH297724 7.075 4.427 10.221 -0.5405 0.0200 -0.0691 +14111TIP3 H197725 6.993 4.460 10.258 -0.5729 0.2233 -0.3244 +14111TIP3 H297726 7.143 4.461 10.278 -0.4889 1.3697 -0.9013 +14112TIP3 OH297727 1.818 0.984 9.357 -0.3981 0.5225 -0.4691 +14112TIP3 H197728 1.811 1.079 9.346 -0.7989 0.4729 -0.6336 +14112TIP3 H297729 1.883 0.957 9.292 1.5658 1.0046 1.1846 +14113TIP3 OH297730 5.759 0.220 8.590 0.1294 0.0446 -0.3686 +14113TIP3 H197731 5.705 0.291 8.624 -1.0200 -0.8878 -0.1702 +14113TIP3 H297732 5.804 0.185 8.667 -0.4810 -0.4118 -0.2148 +14114TIP3 OH297733 1.709 10.327 11.253 -0.3153 -0.2533 -0.0150 +14114TIP3 H197734 1.703 10.407 11.306 0.3192 -1.3052 1.7620 +14114TIP3 H297735 1.626 10.282 11.268 -0.6249 0.0108 -0.9181 +14115TIP3 OH297736 2.304 7.842 14.065 -0.0309 -0.5051 -0.0068 +14115TIP3 H197737 2.389 7.820 14.103 -0.3707 -0.9325 0.5132 +14115TIP3 H297738 2.261 7.758 14.052 -0.4127 -0.2853 -0.1791 +14116TIP3 OH297739 3.468 4.130 9.374 -0.0150 -0.4840 -0.3245 +14116TIP3 H197740 3.513 4.046 9.380 -0.6684 -0.8970 -1.0635 +14116TIP3 H297741 3.427 4.129 9.288 -2.1141 -0.4536 0.6119 +14117TIP3 OH297742 1.753 6.844 9.328 0.2155 -0.2680 0.1673 +14117TIP3 H197743 1.828 6.898 9.302 0.7535 -0.7089 0.7896 +14117TIP3 H297744 1.778 6.755 9.307 0.3173 -0.5435 1.3696 +14118TIP3 OH297745 2.143 5.478 12.708 0.5337 -0.1072 0.0690 +14118TIP3 H197746 2.211 5.501 12.771 1.2883 -0.4296 -0.6028 +14118TIP3 H297747 2.130 5.384 12.721 1.0541 -0.2745 -0.5918 +14119TIP3 OH297748 4.560 3.465 13.326 0.2241 -0.3284 -0.4272 +14119TIP3 H197749 4.576 3.533 13.261 -0.1909 -0.8669 -1.1005 +14119TIP3 H297750 4.647 3.430 13.346 0.2697 -0.7742 -1.3736 +14120TIP3 OH297751 2.792 11.205 9.555 -0.3190 0.5698 -0.5025 +14120TIP3 H197752 2.728 11.255 9.605 -1.4326 -1.4003 0.1761 +14120TIP3 H297753 2.828 11.143 9.619 -0.2393 -0.6038 -1.6572 +14121TIP3 OH297754 10.578 5.400 8.785 -0.0239 0.3218 -0.2617 +14121TIP3 H197755 10.542 5.315 8.762 -1.0993 0.5858 0.3781 +14121TIP3 H297756 10.504 5.460 8.777 0.5510 1.0820 -0.0133 +14122TIP3 OH297757 6.251 5.509 11.140 0.1355 -0.1487 0.2892 +14122TIP3 H197758 6.194 5.497 11.216 -1.4299 -0.4722 -0.8815 +14122TIP3 H297759 6.336 5.535 11.177 -0.6508 -0.0417 2.1129 +14123TIP3 OH297760 1.859 0.803 9.745 0.0888 -0.8670 0.2266 +14123TIP3 H197761 1.767 0.814 9.722 -0.4522 2.3777 3.1416 +14123TIP3 H297762 1.907 0.844 9.673 -0.8977 -0.2611 -0.1006 +14124TIP3 OH297763 5.958 0.223 12.465 -0.0342 -0.5893 -0.4367 +14124TIP3 H197764 5.983 0.233 12.557 0.5348 -0.4582 -0.6002 +14124TIP3 H297765 6.032 0.257 12.416 -1.0608 1.0230 -0.9396 +14125TIP3 OH297766 2.545 7.651 14.755 0.0223 -0.9158 0.1668 +14125TIP3 H197767 2.494 7.731 14.745 -0.4608 -1.1035 0.9989 +14125TIP3 H297768 2.539 7.607 14.670 -0.1282 -0.3128 -0.1352 +14126TIP3 OH297769 9.392 8.664 11.699 -0.4003 -0.3075 0.4666 +14126TIP3 H197770 9.460 8.675 11.765 -0.4052 -1.0364 0.5970 +14126TIP3 H297771 9.426 8.709 11.622 -0.5161 0.8071 1.0353 +14127TIP3 OH297772 9.722 7.625 7.333 0.5158 -0.8730 0.0146 +14127TIP3 H197773 9.807 7.644 7.372 1.3868 -2.9321 -0.7334 +14127TIP3 H297774 9.733 7.539 7.292 -1.1392 -0.0551 -2.3827 +14128TIP3 OH297775 4.346 7.364 11.539 0.4894 -0.2018 0.1031 +14128TIP3 H197776 4.399 7.388 11.616 1.3512 0.6625 -0.7375 +14128TIP3 H297777 4.347 7.442 11.484 -0.9338 -0.4856 -0.3641 +14129TIP3 OH297778 1.742 4.912 8.300 -0.4206 0.0664 -0.0910 +14129TIP3 H197779 1.824 4.935 8.258 -0.5689 1.4256 0.3158 +14129TIP3 H297780 1.763 4.834 8.353 1.2655 1.7750 1.9297 +14130TIP3 OH297781 6.394 4.360 8.331 -0.2052 -0.5358 -1.0273 +14130TIP3 H197782 6.445 4.287 8.296 3.7254 0.2663 2.3377 +14130TIP3 H297783 6.351 4.325 8.409 -0.7670 0.0496 -1.0587 +14131TIP3 OH297784 7.458 7.741 10.496 0.1439 0.1838 -0.2485 +14131TIP3 H197785 7.536 7.693 10.467 0.2287 0.0641 0.1621 +14131TIP3 H297786 7.468 7.746 10.591 0.0419 0.8600 -0.2697 +14132TIP3 OH297787 2.344 6.814 7.652 0.1326 -0.2307 -0.4549 +14132TIP3 H197788 2.358 6.721 7.671 0.9018 0.0599 0.4706 +14132TIP3 H297789 2.432 6.849 7.641 -0.1914 0.1628 -1.9981 +14133TIP3 OH297790 5.478 6.005 12.368 0.2341 0.1331 -0.9292 +14133TIP3 H197791 5.561 5.978 12.329 0.9284 0.4566 0.2764 +14133TIP3 H297792 5.437 6.061 12.302 -0.0339 -1.7016 -2.4151 +14134TIP3 OH297793 2.824 7.340 10.417 -0.7743 0.4253 -0.0011 +14134TIP3 H197794 2.905 7.344 10.468 -0.9384 0.6819 0.2367 +14134TIP3 H297795 2.769 7.278 10.464 -0.8506 0.5136 0.0255 +14135TIP3 OH297796 5.905 11.026 15.220 -0.2825 0.0679 0.2816 +14135TIP3 H197797 5.988 11.019 15.267 1.2390 0.5323 -2.1720 +14135TIP3 H297798 5.902 10.947 15.166 0.1232 1.4701 -1.9182 +14136TIP3 OH297799 6.930 10.162 16.807 -0.0373 0.4224 0.1593 +14136TIP3 H197800 6.898 10.252 16.804 1.5746 1.0383 0.6787 +14136TIP3 H297801 6.952 10.146 16.899 -0.6284 -0.6399 0.1417 +14137TIP3 OH297802 9.216 8.303 16.181 -0.4016 0.2300 0.4649 +14137TIP3 H197803 9.185 8.215 16.202 -1.0905 0.1338 -0.8880 +14137TIP3 H297804 9.194 8.354 16.260 -0.9525 -0.5751 0.8538 +14138TIP3 OH297805 4.717 11.039 8.786 -0.2540 -0.1186 0.2289 +14138TIP3 H197806 4.764 10.957 8.801 3.7724 1.7748 -0.6105 +14138TIP3 H297807 4.676 11.029 8.701 1.4981 -0.8154 -0.5741 +14139TIP3 OH297808 2.955 6.382 11.826 0.6720 0.4409 0.9042 +14139TIP3 H197809 2.912 6.348 11.904 -0.9819 0.0049 -0.1325 +14139TIP3 H297810 2.959 6.307 11.766 1.4697 0.8762 0.3967 +14140TIP3 OH297811 5.662 1.886 8.591 -0.4336 0.1146 -0.0406 +14140TIP3 H197812 5.679 1.976 8.618 1.1294 -0.2459 0.2693 +14140TIP3 H297813 5.632 1.894 8.500 0.2231 0.9132 -0.2014 +14141TIP3 OH297814 9.337 5.725 10.135 -0.5048 0.0990 0.4010 +14141TIP3 H197815 9.399 5.749 10.204 2.2135 0.3021 -1.9166 +14141TIP3 H297816 9.365 5.775 10.059 -2.5227 -1.1116 -1.2445 +14142TIP3 OH297817 7.482 10.324 9.824 -0.3232 -0.4867 0.0456 +14142TIP3 H197818 7.546 10.391 9.803 -1.1881 -0.1729 -1.7176 +14142TIP3 H297819 7.480 10.323 9.920 0.9445 0.7870 0.1221 +14143TIP3 OH297820 1.993 7.343 11.747 0.8103 0.1464 -0.2397 +14143TIP3 H197821 2.073 7.358 11.697 0.3938 0.9279 -0.6753 +14143TIP3 H297822 2.023 7.302 11.829 1.4605 -1.5849 -1.2877 +14144TIP3 OH297823 7.519 7.394 15.788 0.3837 0.0722 -0.0000 +14144TIP3 H197824 7.559 7.434 15.865 -3.7414 1.5895 1.6438 +14144TIP3 H297825 7.472 7.317 15.823 -0.6722 0.1490 -1.1609 +14145TIP3 OH297826 7.615 9.404 15.449 0.3450 -0.0802 -0.2654 +14145TIP3 H197827 7.569 9.322 15.461 0.9055 -0.5799 -1.3785 +14145TIP3 H297828 7.658 9.396 15.364 0.4152 1.3590 -0.4034 +14146TIP3 OH297829 7.497 3.955 10.106 0.7522 0.0209 -0.1177 +14146TIP3 H197830 7.558 4.026 10.124 2.0554 -0.9125 -0.6344 +14146TIP3 H297831 7.502 3.898 10.183 1.3204 -0.5681 -0.5732 +14147TIP3 OH297832 9.033 3.333 8.587 0.2854 0.2358 -0.5096 +14147TIP3 H197833 9.065 3.255 8.542 1.8676 0.4323 0.1970 +14147TIP3 H297834 9.065 3.406 8.535 1.4922 0.4460 0.4672 +14148TIP3 OH297835 0.456 0.334 8.075 -0.8293 -0.6350 -0.3351 +14148TIP3 H197836 0.400 0.259 8.094 -0.1648 -0.5934 1.9892 +14148TIP3 H297837 0.526 0.329 8.139 1.2019 0.0312 -2.3515 +14149TIP3 OH297838 11.117 4.775 9.439 -0.5335 -0.5084 -0.1876 +14149TIP3 H197839 11.206 4.740 9.451 -0.0709 0.0751 -1.7592 +14149TIP3 H297840 11.108 4.788 9.345 -2.3355 -0.6320 -0.0715 +14150TIP3 OH297841 9.795 0.672 14.595 -0.3427 0.1118 -0.9630 +14150TIP3 H197842 9.844 0.611 14.541 -0.7762 -1.4821 0.3413 +14150TIP3 H297843 9.812 0.758 14.557 2.3908 -0.4990 -1.3349 +14151TIP3 OH297844 2.647 6.883 15.323 0.0376 -0.0318 0.0668 +14151TIP3 H197845 2.683 6.931 15.249 0.1806 -0.4527 -0.1402 +14151TIP3 H297846 2.569 6.840 15.288 -0.6194 0.7893 0.4856 +14152TIP3 OH297847 11.147 1.715 13.699 0.0980 -0.1357 -0.4491 +14152TIP3 H197848 11.085 1.765 13.646 -0.5368 -2.2426 -1.8155 +14152TIP3 H297849 11.110 1.718 13.788 -0.6012 0.6988 -0.7533 +14153TIP3 OH297850 1.252 5.456 13.728 -0.2751 0.3869 -0.4964 +14153TIP3 H197851 1.261 5.509 13.807 0.6279 -1.6667 0.8835 +14153TIP3 H297852 1.178 5.398 13.747 0.4611 -0.6762 -0.7899 +14154TIP3 OH297853 0.417 0.118 8.509 0.1645 0.2046 0.0032 +14154TIP3 H197854 0.356 0.191 8.517 -0.1578 -0.1546 0.9372 +14154TIP3 H297855 0.367 0.041 8.537 0.8840 -0.1697 0.2879 +14155TIP3 OH297856 9.901 6.400 10.628 0.1843 -0.0595 0.3220 +14155TIP3 H197857 9.931 6.470 10.686 0.0515 0.3656 -0.1122 +14155TIP3 H297858 9.904 6.439 10.541 0.5214 -0.7377 0.0271 +14156TIP3 OH297859 7.694 10.237 11.518 -0.1595 0.0781 -0.0466 +14156TIP3 H197860 7.700 10.266 11.609 -0.4717 -0.5197 0.1705 +14156TIP3 H297861 7.646 10.155 11.522 -1.7448 0.9165 -0.9437 +14157TIP3 OH297862 10.569 4.760 12.083 -0.0259 0.6354 0.4952 +14157TIP3 H197863 10.555 4.668 12.104 1.1718 0.4793 0.6916 +14157TIP3 H297864 10.536 4.808 12.158 -1.5264 0.4353 -0.0070 +14158TIP3 OH297865 5.694 2.726 7.851 -0.3984 0.3687 0.5281 +14158TIP3 H197866 5.712 2.770 7.768 0.2103 0.1688 0.5505 +14158TIP3 H297867 5.649 2.646 7.826 1.5312 -0.6681 0.2272 +14159TIP3 OH297868 8.514 6.746 11.974 -0.3528 -0.7145 0.0728 +14159TIP3 H197869 8.579 6.676 11.967 -0.2899 -0.8958 1.9641 +14159TIP3 H297870 8.564 6.823 11.999 -0.8652 -0.9882 2.1332 +14160TIP3 OH297871 8.253 4.913 13.369 -0.3604 -0.2407 0.3124 +14160TIP3 H197872 8.266 4.919 13.275 0.7015 -0.7734 0.4186 +14160TIP3 H297873 8.332 4.871 13.403 0.9699 3.2132 1.9122 +14161TIP3 OH297874 4.124 9.153 12.332 -0.3073 0.1877 -0.1139 +14161TIP3 H197875 4.107 9.133 12.424 2.6314 0.8848 0.6746 +14161TIP3 H297876 4.133 9.067 12.291 0.0377 -0.1460 0.6284 +14162TIP3 OH297877 4.439 0.135 10.048 0.4965 0.5265 0.3547 +14162TIP3 H197878 4.358 0.162 10.004 -0.2720 -0.8900 0.8248 +14162TIP3 H297879 4.490 0.093 9.979 0.2943 0.3353 0.3192 +14163TIP3 OH297880 9.578 11.294 12.844 -0.3834 -0.4494 0.2870 +14163TIP3 H197881 9.666 11.262 12.822 -0.5683 -0.6649 -0.1591 +14163TIP3 H297882 9.526 11.277 12.765 -1.2942 -2.0934 1.1845 +14164TIP3 OH297883 1.213 9.680 11.911 -0.2725 -0.4146 -0.3431 +14164TIP3 H197884 1.118 9.681 11.901 -0.2239 0.1786 -0.7675 +14164TIP3 H297885 1.246 9.654 11.825 0.0031 0.9422 -0.6676 +14165TIP3 OH297886 6.988 0.864 13.139 0.1752 0.1500 -0.0989 +14165TIP3 H197887 6.900 0.899 13.131 -0.5945 -1.5782 0.2582 +14165TIP3 H297888 7.045 0.935 13.112 -1.2956 1.4763 0.1595 +14166TIP3 OH297889 2.348 1.660 10.435 0.2895 -0.1623 0.5276 +14166TIP3 H197890 2.431 1.658 10.483 -0.5131 -0.0804 1.9581 +14166TIP3 H297891 2.303 1.738 10.468 0.1423 0.5099 -1.1395 +14167TIP3 OH297892 4.160 0.612 15.053 0.1117 0.0383 -0.5512 +14167TIP3 H197893 4.198 0.600 14.966 0.5706 0.9401 -0.4802 +14167TIP3 H297894 4.235 0.632 15.109 -0.3957 1.4407 -0.3352 +14168TIP3 OH297895 8.496 7.409 12.907 -0.1198 0.5379 0.1233 +14168TIP3 H197896 8.567 7.346 12.901 0.0234 0.8085 -1.8384 +14168TIP3 H297897 8.539 7.494 12.914 -0.3037 0.5248 1.7164 +14169TIP3 OH297898 5.904 0.867 14.068 0.1429 0.8748 -0.2179 +14169TIP3 H197899 5.811 0.845 14.067 0.4371 -0.5390 0.9134 +14169TIP3 H297900 5.907 0.959 14.039 -1.7131 1.3794 0.9862 +14170TIP3 OH297901 10.368 6.214 11.968 -0.0230 -0.2081 0.3657 +14170TIP3 H197902 10.431 6.153 11.929 -0.3373 0.8299 -1.8887 +14170TIP3 H297903 10.337 6.267 11.895 -1.8761 0.7960 1.7960 +14171TIP3 OH297904 3.597 9.253 0.680 -0.2036 0.0045 0.2440 +14171TIP3 H197905 3.653 9.254 0.757 0.0491 -1.3382 0.1100 +14171TIP3 H297906 3.517 9.297 0.707 0.6106 1.2797 0.6675 +14172TIP3 OH297907 8.516 10.565 14.398 -0.6124 0.1733 0.2407 +14172TIP3 H197908 8.552 10.645 14.436 -2.3842 1.4865 -0.6608 +14172TIP3 H297909 8.478 10.518 14.472 -0.7005 0.8300 0.6260 +14173TIP3 OH297910 3.030 10.245 14.999 -0.2681 -0.5083 0.3321 +14173TIP3 H197911 2.943 10.268 15.033 -0.7959 -0.9826 -0.6332 +14173TIP3 H297912 3.050 10.312 14.934 0.2373 -0.2187 0.7834 +14174TIP3 OH297913 8.998 4.544 11.223 0.1175 -0.4253 -0.1041 +14174TIP3 H197914 8.964 4.473 11.278 -0.2205 0.3046 0.6554 +14174TIP3 H297915 9.086 4.560 11.256 0.8268 -1.5862 -1.3606 +14175TIP3 OH297916 8.630 3.884 8.518 0.0636 0.2752 -0.3421 +14175TIP3 H197917 8.659 3.919 8.433 0.0101 0.8412 -0.1329 +14175TIP3 H297918 8.703 3.829 8.547 0.0124 -0.0563 -0.8336 +14176TIP3 OH297919 8.545 0.451 13.297 -0.8020 0.3331 -0.3158 +14176TIP3 H197920 8.526 0.401 13.218 -0.8011 0.4359 -0.3819 +14176TIP3 H297921 8.512 0.540 13.278 0.4818 0.7302 -0.7420 +14177TIP3 OH297922 6.293 0.216 15.849 -0.4881 -0.5574 -0.0972 +14177TIP3 H197923 6.277 0.122 15.859 0.0945 -0.6137 0.4046 +14177TIP3 H297924 6.272 0.235 15.758 -0.3451 -1.2313 -0.2752 +14178TIP3 OH297925 0.393 5.669 9.657 0.0521 -0.0425 -0.0545 +14178TIP3 H197926 0.460 5.736 9.668 0.5617 -0.4788 -0.4950 +14178TIP3 H297927 0.311 5.718 9.655 -0.0253 0.3070 3.7596 +14179TIP3 OH297928 3.939 1.378 9.027 -0.1758 0.7509 0.3092 +14179TIP3 H197929 4.030 1.349 9.017 -0.8612 -1.0179 -1.7999 +14179TIP3 H297930 3.934 1.461 8.980 0.4046 0.9869 0.6634 +14180TIP3 OH297931 7.806 8.899 10.600 0.6222 0.2992 0.3606 +14180TIP3 H197932 7.765 8.887 10.686 0.6791 -2.5170 0.0909 +14180TIP3 H297933 7.732 8.913 10.541 0.5822 2.2256 0.8262 +14181TIP3 OH297934 8.404 8.500 12.229 0.1255 0.5273 0.0198 +14181TIP3 H197935 8.403 8.478 12.322 0.8845 0.7927 0.0962 +14181TIP3 H297936 8.450 8.427 12.187 -0.5357 0.2269 -0.2052 +14182TIP3 OH297937 2.826 0.847 9.705 0.3543 0.0644 0.7459 +14182TIP3 H197938 2.787 0.843 9.618 -1.1143 -1.2845 1.4157 +14182TIP3 H297939 2.789 0.926 9.744 -0.2616 -0.2017 0.7084 +14183TIP3 OH297940 4.289 5.777 12.700 -0.5168 0.0465 -0.0934 +14183TIP3 H197941 4.277 5.698 12.646 -0.0849 -0.6282 0.7730 +14183TIP3 H297942 4.366 5.758 12.752 -0.2043 1.2047 -0.1223 +14184TIP3 OH297943 7.488 9.541 11.122 -0.3583 0.1582 0.2385 +14184TIP3 H197944 7.527 9.499 11.199 1.5494 0.6837 -0.3958 +14184TIP3 H297945 7.540 9.510 11.048 -1.7985 0.1104 -0.8033 +14185TIP3 OH297946 0.055 2.933 9.169 -0.6728 -0.2772 -0.0139 +14185TIP3 H197947 -0.018 2.871 9.177 -0.2518 -1.0091 -1.6449 +14185TIP3 H297948 0.133 2.879 9.173 -0.1968 0.4616 1.2608 +14186TIP3 OH297949 9.174 2.288 15.984 0.0738 0.3824 0.5778 +14186TIP3 H197950 9.261 2.254 16.006 -0.2958 -2.1805 -1.4102 +14186TIP3 H297951 9.127 2.288 16.067 1.7010 1.0714 1.5520 +14187TIP3 OH297952 8.678 3.493 9.284 0.1551 0.6334 -0.3664 +14187TIP3 H197953 8.730 3.490 9.364 -0.2681 -0.0156 -0.1139 +14187TIP3 H297954 8.698 3.579 9.246 1.0563 0.5735 -0.0403 +14188TIP3 OH297955 11.339 3.016 15.256 -0.6390 0.3195 0.3743 +14188TIP3 H197956 11.300 3.103 15.265 -0.5483 0.4430 -0.3676 +14188TIP3 H297957 11.270 2.962 15.217 -0.1866 0.4653 -0.6645 +14189TIP3 OH297958 10.567 11.524 8.281 -0.1184 0.1420 0.4296 +14189TIP3 H197959 10.503 11.589 8.254 -0.6420 -0.2150 0.7816 +14189TIP3 H297960 10.624 11.570 8.342 -0.0049 0.4731 0.0811 +14190TIP3 OH297961 10.162 2.257 9.920 0.6539 -0.1659 -0.4452 +14190TIP3 H197962 10.078 2.248 9.966 0.0138 0.3488 -1.4654 +14190TIP3 H297963 10.221 2.294 9.986 -0.5067 1.5074 -0.2664 +14191TIP3 OH297964 11.517 9.603 9.881 -0.1413 -1.1496 0.0101 +14191TIP3 H197965 11.531 9.686 9.928 -1.8059 -0.8687 0.0742 +14191TIP3 H297966 11.425 9.582 9.897 -0.5024 -1.5679 -2.3141 +14192TIP3 OH297967 1.650 7.794 14.450 -0.1221 -0.3221 -0.5291 +14192TIP3 H197968 1.573 7.754 14.407 -0.4087 0.2421 -0.5455 +14192TIP3 H297969 1.624 7.884 14.466 0.0168 -0.4958 0.7564 +14193TIP3 OH297970 3.815 5.005 11.608 -0.0078 0.0320 -0.5702 +14193TIP3 H197971 3.724 4.977 11.602 0.5590 -1.6443 -3.0362 +14193TIP3 H297972 3.852 4.985 11.521 3.0878 -0.8697 0.8098 +14194TIP3 OH297973 9.773 3.209 15.456 -0.4592 0.1204 0.2916 +14194TIP3 H197974 9.808 3.234 15.541 -0.4036 -0.7237 0.5245 +14194TIP3 H297975 9.719 3.283 15.430 -0.1531 0.5565 0.8749 +14195TIP3 OH297976 7.757 6.968 14.315 0.4647 -0.1868 0.7206 +14195TIP3 H197977 7.696 7.036 14.343 1.6838 1.2380 0.0690 +14195TIP3 H297978 7.834 6.981 14.369 1.7485 0.7692 -1.1943 +14196TIP3 OH297979 6.694 10.795 13.791 -0.2300 0.1489 0.1426 +14196TIP3 H197980 6.665 10.882 13.763 -0.7910 0.7440 2.3521 +14196TIP3 H297981 6.730 10.809 13.879 1.0100 -1.6344 -0.0223 +14197TIP3 OH297982 4.118 11.227 12.634 0.7431 -0.2810 0.1388 +14197TIP3 H197983 4.119 11.157 12.570 -0.9204 -0.5077 0.3185 +14197TIP3 H297984 4.071 11.191 12.709 -1.2518 1.3661 -0.2256 +14198TIP3 OH297985 3.952 7.803 13.839 0.0113 0.0142 0.1449 +14198TIP3 H197986 4.010 7.732 13.811 -0.1678 -0.0088 -0.1719 +14198TIP3 H297987 3.948 7.795 13.934 0.1295 -0.2925 0.1238 +14199TIP3 OH297988 8.692 5.934 11.663 -0.1218 -0.1684 -0.5917 +14199TIP3 H197989 8.691 6.029 11.652 0.2761 -0.2170 -1.1044 +14199TIP3 H297990 8.731 5.920 11.749 -0.1181 0.1369 -0.5436 +14200TIP3 OH297991 4.326 11.044 12.453 0.1169 -0.4146 0.3793 +14200TIP3 H197992 4.325 11.138 12.470 1.3123 -0.1283 -0.9013 +14200TIP3 H297993 4.390 11.009 12.514 0.4779 -0.2143 0.1198 +14201TIP3 OH297994 5.584 11.490 9.385 0.3821 0.2162 -0.3599 +14201TIP3 H197995 5.676 11.495 9.411 0.5884 1.5549 -1.2353 +14201TIP3 H297996 5.555 11.404 9.415 1.3368 0.5687 1.7773 +14202TIP3 OH297997 1.983 6.975 15.226 -0.0316 -0.3557 -0.8617 +14202TIP3 H197998 2.056 6.948 15.172 0.9717 -0.9755 0.7253 +14202TIP3 H297999 2.014 7.054 15.272 -0.5903 -0.2490 -0.6473 +14203TIP3 OH298000 8.199 10.206 15.840 -0.2200 0.4226 -0.4415 +14203TIP3 H198001 8.103 10.213 15.840 -0.3094 -0.6997 -0.6527 +14203TIP3 H298002 8.217 10.114 15.856 0.8465 0.7036 0.0966 +14204TIP3 OH298003 0.578 3.683 9.140 0.1513 -0.1626 0.1581 +14204TIP3 H198004 0.579 3.720 9.051 -1.6569 -0.8282 -0.2038 +14204TIP3 H298005 0.649 3.619 9.140 0.0403 -0.3083 -0.8931 +14205TIP3 OH298006 4.732 3.844 10.691 -0.3314 -0.4204 0.2870 +14205TIP3 H198007 4.811 3.888 10.661 -0.5535 1.2917 1.9575 +14205TIP3 H298008 4.676 3.838 10.613 0.8231 -0.2516 -0.5743 +14206TIP3 OH298009 2.369 9.265 11.085 0.5869 -0.1727 0.5834 +14206TIP3 H198010 2.332 9.231 11.167 -0.6779 0.0057 0.1176 +14206TIP3 H298011 2.394 9.186 11.036 -0.4022 -0.3712 0.3733 +14207TIP3 OH298012 8.090 5.253 11.247 0.3179 -0.2443 -0.1177 +14207TIP3 H198013 8.010 5.201 11.248 0.3523 -0.4331 -2.2043 +14207TIP3 H298014 8.060 5.343 11.236 0.3678 -0.2669 -0.4545 +14208TIP3 OH298015 11.599 10.116 11.299 0.0860 -0.1224 0.4272 +14208TIP3 H198016 11.527 10.055 11.315 -0.4394 0.4593 0.3292 +14208TIP3 H298017 11.675 10.060 11.284 -0.4176 -0.7573 0.1887 +14209TIP3 OH298018 11.614 8.573 7.997 -0.5297 -0.2116 0.9810 +14209TIP3 H198019 11.607 8.596 7.905 1.7285 -1.5345 0.4266 +14209TIP3 H298020 11.525 8.545 8.022 -1.8034 2.5483 -0.0272 +14210TIP3 OH298021 2.973 2.615 14.215 -0.2013 0.4891 0.5298 +14210TIP3 H198022 2.915 2.639 14.142 0.1830 0.1242 0.0971 +14210TIP3 H298023 2.953 2.522 14.232 -0.5754 0.6797 1.1600 +14211TIP3 OH298024 6.327 3.958 14.304 0.7182 0.2631 0.3969 +14211TIP3 H198025 6.335 3.982 14.397 1.5105 -2.4231 1.0915 +14211TIP3 H298026 6.417 3.949 14.274 0.4535 -0.2136 -0.2679 +14212TIP3 OH298027 8.554 4.903 9.575 -0.4122 -0.0058 -0.5729 +14212TIP3 H198028 8.488 4.860 9.522 -1.8423 -1.2605 2.0403 +14212TIP3 H298029 8.510 4.981 9.610 -0.9547 -1.3032 1.8828 +14213TIP3 OH298030 7.371 11.178 10.107 -0.2442 0.4355 0.5554 +14213TIP3 H198031 7.381 11.254 10.050 1.5268 1.1337 1.7251 +14213TIP3 H298032 7.376 11.214 10.195 0.9412 -1.0600 1.1259 +14214TIP3 OH298033 10.215 9.943 14.023 -0.1640 -0.4338 0.4872 +14214TIP3 H198034 10.225 10.025 14.071 -0.6308 -0.2963 0.3518 +14214TIP3 H298035 10.131 9.908 14.052 -0.3591 -0.4464 -0.0858 +14215TIP3 OH298036 0.574 4.359 11.279 0.2219 -0.3745 -0.2014 +14215TIP3 H198037 0.646 4.408 11.321 0.5007 -0.9805 0.0329 +14215TIP3 H298038 0.535 4.422 11.218 -1.1662 1.0599 2.0259 +14216TIP3 OH298039 0.051 3.685 13.719 -0.2229 -0.2461 -0.5002 +14216TIP3 H198040 -0.011 3.757 13.707 0.1880 0.1989 -0.0214 +14216TIP3 H298041 0.051 3.670 13.813 -0.4064 -0.9748 -0.6117 +14217TIP3 OH298042 3.913 11.123 11.181 0.2991 0.4444 0.2394 +14217TIP3 H198043 3.996 11.122 11.133 0.8817 0.0886 1.2260 +14217TIP3 H298044 3.937 11.155 11.268 -0.4683 -0.3589 0.7539 +14218TIP3 OH298045 4.043 9.732 10.620 0.2506 0.1807 -0.6273 +14218TIP3 H198046 4.103 9.693 10.684 1.7234 0.7853 -1.6063 +14218TIP3 H298047 4.033 9.823 10.649 -1.3742 -0.2696 0.3468 +14219TIP3 OH298048 8.150 1.471 13.351 0.1564 -0.1303 0.2287 +14219TIP3 H198049 8.156 1.400 13.286 1.2967 0.5235 -0.4063 +14219TIP3 H298050 8.061 1.462 13.387 -0.1138 -1.1915 -0.6259 +14220TIP3 OH298051 6.659 1.355 9.228 0.1881 -0.2910 0.4388 +14220TIP3 H198052 6.671 1.308 9.311 -2.5375 -0.5597 0.7723 +14220TIP3 H298053 6.594 1.422 9.248 1.9095 1.8387 -0.7393 +14221TIP3 OH298054 3.596 6.395 11.928 0.1888 -0.0860 0.5750 +14221TIP3 H198055 3.612 6.461 11.861 -0.7159 -2.6405 -2.3590 +14221TIP3 H298056 3.666 6.331 11.917 -2.2686 -2.7538 -1.0664 +14222TIP3 OH298057 4.491 10.298 12.831 -0.0348 -0.0816 -0.0388 +14222TIP3 H198058 4.585 10.308 12.815 -0.3552 0.2167 -1.9569 +14222TIP3 H298059 4.474 10.351 12.909 1.5162 -0.8425 0.8583 +14223TIP3 OH298060 4.325 6.179 12.515 -0.2812 -0.0850 -0.4131 +14223TIP3 H198061 4.236 6.215 12.512 -0.5832 -0.8168 -0.3419 +14223TIP3 H298062 4.351 6.171 12.423 -0.1737 0.3943 -0.4287 +14224TIP3 OH298063 8.461 7.599 10.375 -0.5288 -0.6455 -0.3701 +14224TIP3 H198064 8.404 7.675 10.387 1.5137 0.9747 -0.3919 +14224TIP3 H298065 8.448 7.573 10.284 -1.9955 -1.0216 -0.0867 +14225TIP3 OH298066 2.849 11.398 8.407 0.2164 0.0734 0.5912 +14225TIP3 H198067 2.873 11.460 8.476 -1.6879 0.7365 0.7315 +14225TIP3 H298068 2.892 11.432 8.329 -0.0079 1.0350 0.8679 +14226TIP3 OH298069 7.871 5.401 9.209 0.0068 -0.1041 -0.0007 +14226TIP3 H198070 7.919 5.483 9.224 -0.1017 -0.1146 0.4096 +14226TIP3 H298071 7.927 5.352 9.148 -0.5109 0.7910 -1.2466 +14227TIP3 OH298072 3.259 9.966 8.495 0.5413 -1.0108 0.3883 +14227TIP3 H198073 3.264 9.984 8.589 -1.7361 -1.8383 0.7476 +14227TIP3 H298074 3.341 9.999 8.459 2.3981 -2.4796 2.9460 +14228TIP3 OH298075 9.364 2.592 10.481 -0.4122 -0.1781 0.5213 +14228TIP3 H198076 9.294 2.575 10.418 -0.0234 0.5442 -0.1134 +14228TIP3 H298077 9.444 2.594 10.428 -0.2044 1.5188 0.8608 +14229TIP3 OH298078 1.007 7.921 13.010 -0.1188 0.0334 0.1522 +14229TIP3 H198079 1.038 7.832 13.026 0.3521 0.4615 1.8286 +14229TIP3 H298080 1.080 7.963 12.963 0.3619 0.0056 0.8614 +14230TIP3 OH298081 9.321 6.551 13.796 -0.2599 -0.1005 -0.0482 +14230TIP3 H198082 9.254 6.493 13.761 -0.6095 -1.0013 1.9971 +14230TIP3 H298083 9.392 6.492 13.823 0.2225 0.6050 0.2546 +14231TIP3 OH298084 1.641 2.613 13.329 -0.1264 0.4859 -0.2173 +14231TIP3 H198085 1.608 2.550 13.265 -0.1521 0.5933 -0.3100 +14231TIP3 H298086 1.736 2.601 13.327 -0.1523 0.2044 0.0211 +14232TIP3 OH298087 2.642 10.232 10.708 0.0093 -0.7034 0.0514 +14232TIP3 H198088 2.621 10.298 10.774 0.0726 0.3453 -0.9494 +14232TIP3 H298089 2.566 10.175 10.706 1.1236 -2.5064 3.0396 +14233TIP3 OH298090 3.730 10.526 10.152 0.0289 0.6818 0.5933 +14233TIP3 H198091 3.706 10.469 10.225 0.7636 0.3563 0.5915 +14233TIP3 H298092 3.779 10.469 10.092 0.0396 1.1141 0.1856 +14234TIP3 OH298093 11.243 9.996 15.485 -0.2032 0.5194 -0.0433 +14234TIP3 H198094 11.305 9.943 15.435 0.1054 2.1261 -1.4415 +14234TIP3 H298095 11.243 10.081 15.441 -1.0391 1.5453 1.8412 +14235TIP3 OH298096 0.174 7.030 15.595 -0.4486 -0.6209 -0.1589 +14235TIP3 H198097 0.160 6.992 15.681 0.5750 0.4721 0.5255 +14235TIP3 H298098 0.217 7.114 15.613 -0.9856 0.0213 -1.6872 +14236TIP3 OH298099 7.411 0.828 13.428 0.6245 0.6428 -0.0267 +14236TIP3 H198100 7.347 0.866 13.367 0.5296 1.1149 0.3514 +14236TIP3 H298101 7.415 0.736 13.405 -2.0000 0.0587 1.4522 +14237TIP3 OH298102 7.555 7.748 15.499 0.7021 0.6207 -0.4888 +14237TIP3 H198103 7.538 7.658 15.469 0.5059 1.0478 -1.7302 +14237TIP3 H298104 7.479 7.798 15.470 0.0378 0.9253 1.5903 +14238TIP3 OH298105 2.205 0.827 10.384 -0.4226 -0.0750 -0.4758 +14238TIP3 H198106 2.225 0.806 10.475 1.0236 2.2106 -0.1974 +14238TIP3 H298107 2.290 0.824 10.340 -1.0189 -0.5355 -1.6554 +14239TIP3 OH298108 10.622 8.135 13.682 -0.2997 -0.1819 0.0858 +14239TIP3 H198109 10.701 8.166 13.726 -0.0336 -0.7377 0.0017 +14239TIP3 H298110 10.562 8.210 13.685 0.0569 0.0878 0.5633 +14240TIP3 OH298111 8.296 10.660 15.454 0.3595 0.3021 0.2539 +14240TIP3 H198112 8.204 10.684 15.445 0.4679 0.7913 0.4426 +14240TIP3 H298113 8.339 10.739 15.486 0.7946 -0.0103 0.4591 +14241TIP3 OH298114 10.236 7.015 9.699 0.2292 -0.5152 -0.0974 +14241TIP3 H198115 10.207 7.091 9.750 -2.5993 -0.3292 -1.7770 +14241TIP3 H298116 10.239 6.943 9.763 1.1318 0.5552 1.1319 +14242TIP3 OH298117 6.253 10.067 8.936 0.1482 0.1124 0.3833 +14242TIP3 H198118 6.238 9.996 8.998 1.4288 0.4036 1.0804 +14242TIP3 H298119 6.184 10.058 8.870 -1.4267 -0.0452 1.9796 +14243TIP3 OH298120 3.300 7.903 14.464 -0.0906 0.0144 0.0146 +14243TIP3 H198121 3.208 7.877 14.471 -0.6813 2.1818 1.4294 +14243TIP3 H298122 3.311 7.970 14.532 2.0633 1.0653 -1.2552 +14244TIP3 OH298123 9.442 8.250 16.322 -0.0915 0.3357 -0.2794 +14244TIP3 H198124 9.530 8.287 16.323 0.1544 -0.2180 1.1026 +14244TIP3 H298125 9.395 8.300 16.255 0.6572 2.0838 0.4608 +14245TIP3 OH298126 4.294 0.590 9.834 -0.1038 -0.3296 -0.5240 +14245TIP3 H198127 4.336 0.588 9.920 0.4174 1.1032 -0.7209 +14245TIP3 H298128 4.357 0.633 9.777 -0.8047 -0.4639 -1.4235 +14246TIP3 OH298129 2.771 7.138 9.025 0.2093 -0.1462 -0.2036 +14246TIP3 H198130 2.847 7.172 8.978 -1.3185 0.3464 -2.4626 +14246TIP3 H298131 2.695 7.167 8.973 -1.4935 -1.3045 1.5005 +14247TIP3 OH298132 11.503 10.934 12.513 0.1097 -0.3487 0.0416 +14247TIP3 H198133 11.527 10.949 12.605 -0.7440 2.0235 -0.0485 +14247TIP3 H298134 11.587 10.938 12.466 0.5031 -1.1465 0.6633 +14248TIP3 OH298135 3.393 3.354 10.371 0.8296 0.1900 -0.1671 +14248TIP3 H198136 3.332 3.283 10.388 0.3933 0.5241 -0.3334 +14248TIP3 H298137 3.423 3.339 10.281 1.0997 -0.0512 -0.0386 +14249TIP3 OH298138 9.083 4.955 10.728 -0.4887 -0.1670 0.0980 +14249TIP3 H198139 9.060 4.867 10.758 1.1450 -0.3040 1.0731 +14249TIP3 H298140 9.038 5.013 10.789 -0.8472 -0.3341 -0.0020 +14250TIP3 OH298141 0.711 6.929 8.910 -0.5626 -0.7955 0.1440 +14250TIP3 H198142 0.631 6.913 8.960 -0.7711 -0.9978 -0.2521 +14250TIP3 H298143 0.760 6.847 8.916 0.4091 -0.1561 1.7917 +14251TIP3 OH298144 3.489 11.608 17.749 -0.0469 0.4714 0.0175 +14251TIP3 H198145 3.446 11.522 17.745 -0.5678 0.7299 0.1282 +14251TIP3 H298146 3.528 11.618 17.662 1.1112 -0.4386 0.3974 +14252TIP3 OH298147 1.790 8.381 12.429 -0.0162 -0.2236 0.1784 +14252TIP3 H198148 1.709 8.381 12.378 -0.2525 -0.0014 0.5495 +14252TIP3 H298149 1.780 8.308 12.490 -0.1713 0.1191 0.5769 +14253TIP3 OH298150 3.818 1.974 7.854 -0.5424 -0.4362 -0.1188 +14253TIP3 H198151 3.814 1.894 7.905 -0.3577 -0.3188 0.0850 +14253TIP3 H298152 3.912 1.991 7.843 -0.5700 -0.7253 -0.9253 +14254TIP3 OH298153 8.862 4.055 15.424 -0.0727 0.4107 0.2202 +14254TIP3 H198154 8.837 4.114 15.495 -1.2531 0.6709 -0.3912 +14254TIP3 H298155 8.900 3.979 15.468 -0.6234 0.6480 1.1166 +14255TIP3 OH298156 5.164 10.579 15.615 0.1772 -0.6499 0.3499 +14255TIP3 H198157 5.212 10.579 15.698 1.8714 0.5837 -0.5608 +14255TIP3 H298158 5.144 10.671 15.599 -1.4874 -1.0336 0.0993 +14256TIP3 OH298159 11.309 7.828 11.888 -0.5235 -0.0980 0.5037 +14256TIP3 H198160 11.383 7.773 11.914 0.5938 1.5314 0.9482 +14256TIP3 H298161 11.320 7.842 11.794 -0.6092 -0.3403 0.4577 +14257TIP3 OH298162 8.096 5.731 15.155 -0.1913 -0.5498 -0.6840 +14257TIP3 H198163 8.148 5.805 15.185 -1.6056 -0.4447 1.7526 +14257TIP3 H298164 8.006 5.762 15.155 -0.5889 -1.5932 -1.9424 +14258TIP3 OH298165 2.612 9.276 12.661 0.3174 0.1095 0.3545 +14258TIP3 H198166 2.575 9.246 12.578 1.7017 -2.3132 0.5254 +14258TIP3 H298167 2.685 9.332 12.636 -0.3061 0.7727 -0.0189 +14259TIP3 OH298168 5.849 0.475 17.909 -0.2828 0.1542 -0.2196 +14259TIP3 H198169 5.834 0.381 17.906 -0.4874 0.2004 -1.0002 +14259TIP3 H298170 5.773 0.513 17.865 -0.8852 0.7771 1.2687 +14260TIP3 OH298171 6.504 0.368 10.289 -0.5823 -0.5074 -0.2513 +14260TIP3 H198172 6.528 0.279 10.265 -0.2402 -1.2959 2.7138 +14260TIP3 H298173 6.415 0.361 10.321 -0.0286 -0.1195 1.4587 +14261TIP3 OH298174 3.595 8.783 15.636 -0.1813 0.1122 -0.0566 +14261TIP3 H198175 3.505 8.762 15.660 -0.9637 3.8037 0.7288 +14261TIP3 H298176 3.615 8.723 15.564 -3.6617 -0.0827 -1.0213 +14262TIP3 OH298177 1.412 5.797 8.000 0.2122 0.0251 -0.4023 +14262TIP3 H198178 1.492 5.840 7.971 -0.3726 1.4303 -0.0493 +14262TIP3 H298179 1.342 5.852 7.964 -0.5493 1.0135 2.3411 +14263TIP3 OH298180 3.969 8.037 9.610 -0.0992 -0.2190 0.0016 +14263TIP3 H198181 3.897 8.091 9.642 -0.0078 0.2379 -0.5304 +14263TIP3 H298182 3.927 7.967 9.560 -0.1644 0.5419 -1.0498 +14264TIP3 OH298183 4.877 10.673 8.507 -0.1046 -0.1844 0.1649 +14264TIP3 H198184 4.787 10.640 8.507 -0.5655 1.0139 1.1932 +14264TIP3 H298185 4.882 10.729 8.430 -0.2646 -0.1774 0.1602 +14265TIP3 OH298186 8.372 5.841 9.414 -0.0269 0.5163 0.3971 +14265TIP3 H198187 8.326 5.758 9.400 -1.3876 0.9571 1.9788 +14265TIP3 H298188 8.380 5.848 9.509 1.4008 1.5066 0.2288 +14266TIP3 OH298189 1.375 1.606 15.371 -0.2203 -0.1104 0.7312 +14266TIP3 H198190 1.364 1.533 15.432 2.0441 -0.1594 1.1617 +14266TIP3 H298191 1.361 1.685 15.424 0.8723 -0.1762 1.1428 +14267TIP3 OH298192 6.494 8.299 7.715 -1.1320 -0.2528 0.5160 +14267TIP3 H198193 6.506 8.381 7.763 -0.4544 -1.0789 1.8345 +14267TIP3 H298194 6.481 8.233 7.784 0.0109 -1.5140 -0.4193 +14268TIP3 OH298195 7.464 8.098 9.691 -0.1134 0.2799 0.5686 +14268TIP3 H198196 7.462 8.052 9.774 -0.6032 0.1202 0.4758 +14268TIP3 H298197 7.448 8.030 9.625 -0.0157 0.4478 0.3676 +14269TIP3 OH298198 6.099 9.760 10.993 0.3028 -0.4155 -0.4085 +14269TIP3 H198199 6.009 9.788 11.005 0.6631 0.3527 0.7302 +14269TIP3 H298200 6.143 9.785 11.075 1.5795 -0.6018 -1.0102 +14270TIP3 OH298201 0.567 3.973 10.469 -0.1328 0.5383 -0.0649 +14270TIP3 H198202 0.643 3.997 10.415 1.1726 0.4149 1.6365 +14270TIP3 H298203 0.589 3.886 10.504 -1.0492 0.5076 0.4645 +14271TIP3 OH298204 2.344 9.107 13.590 1.3269 -0.2772 0.0738 +14271TIP3 H198205 2.291 9.162 13.648 0.0652 -1.3559 0.0092 +14271TIP3 H298206 2.312 9.129 13.502 1.6916 -0.2207 -0.0445 +14272TIP3 OH298207 10.029 2.132 8.341 -0.1470 -0.2861 -0.1473 +14272TIP3 H198208 9.982 2.117 8.259 -1.1660 -0.1519 0.4006 +14272TIP3 H298209 10.090 2.059 8.348 0.6764 0.2336 -1.5207 +14273TIP3 OH298210 9.496 3.054 14.009 -0.2021 -0.7230 -0.1149 +14273TIP3 H198211 9.435 2.991 13.972 0.8802 -0.5915 -2.2717 +14273TIP3 H298212 9.505 3.121 13.942 0.6002 0.4232 1.0961 +14274TIP3 OH298213 6.449 9.277 14.910 -0.3008 0.5858 0.0368 +14274TIP3 H198214 6.364 9.233 14.915 -0.0844 -0.1080 -1.9175 +14274TIP3 H298215 6.427 9.367 14.885 -0.6554 1.4492 2.9857 +14275TIP3 OH298216 3.040 5.859 14.627 0.3944 -0.0476 -0.2901 +14275TIP3 H198217 3.066 5.851 14.718 -0.2745 -0.8176 -0.1555 +14275TIP3 H298218 3.059 5.773 14.589 -0.9238 -0.3108 -0.4314 +14276TIP3 OH298219 0.901 11.691 14.049 -0.0365 0.4500 -0.1166 +14276TIP3 H198220 0.866 11.621 14.103 0.2191 1.0517 0.8475 +14276TIP3 H298221 0.985 11.658 14.017 0.6448 0.7489 1.2951 +14277TIP3 OH298222 0.487 8.233 12.998 0.3568 0.2292 0.8126 +14277TIP3 H198223 0.569 8.189 13.018 0.6887 0.7375 0.5928 +14277TIP3 H298224 0.429 8.164 12.968 1.1495 0.0568 -0.3866 +14278TIP3 OH298225 10.795 3.350 12.554 0.4989 0.4644 0.3501 +14278TIP3 H198226 10.886 3.322 12.541 0.5811 0.5135 0.7927 +14278TIP3 H298227 10.769 3.388 12.470 0.8535 0.3545 0.1884 +14279TIP3 OH298228 3.315 7.948 10.802 0.4406 0.0153 0.1041 +14279TIP3 H198229 3.231 7.980 10.835 -1.3334 1.6912 -5.1033 +14279TIP3 H298230 3.307 7.853 10.804 -0.9138 0.1199 1.1292 +14280TIP3 OH298231 11.353 1.921 10.487 -0.0710 -0.2888 -0.4538 +14280TIP3 H198232 11.385 1.859 10.552 0.6618 1.0387 0.5163 +14280TIP3 H298233 11.325 1.997 10.539 -2.5394 -0.4348 -1.4626 +14281TIP3 OH298234 0.880 3.457 13.856 0.3091 -0.1201 0.2176 +14281TIP3 H198235 0.852 3.369 13.833 -0.7165 0.4528 -0.8720 +14281TIP3 H298236 0.822 3.514 13.806 -0.4522 1.2167 2.4909 +14282TIP3 OH298237 9.865 10.419 12.422 -0.1113 -0.1630 -0.2285 +14282TIP3 H198238 9.817 10.352 12.373 1.0034 0.2459 -1.9579 +14282TIP3 H298239 9.955 10.386 12.426 -0.2849 -0.5206 2.2287 +14283TIP3 OH298240 3.392 9.191 7.734 -0.5067 -0.0103 0.2795 +14283TIP3 H198241 3.465 9.236 7.776 -0.8355 0.6915 0.1103 +14283TIP3 H298242 3.431 9.111 7.698 0.5727 1.1808 -1.3668 +14284TIP3 OH298243 10.824 7.327 12.697 -0.0271 -0.4935 0.4119 +14284TIP3 H198244 10.864 7.260 12.642 0.1594 -0.3360 0.3548 +14284TIP3 H298245 10.749 7.358 12.647 -0.4022 -0.9994 0.6503 +14285TIP3 OH298246 1.475 0.270 11.823 0.2414 0.4931 0.0535 +14285TIP3 H198247 1.470 0.277 11.918 1.4038 -1.4488 0.3269 +14285TIP3 H298248 1.536 0.339 11.798 0.7713 0.3447 0.8680 +14286TIP3 OH298249 5.862 7.520 12.568 -0.3834 0.6523 -0.3189 +14286TIP3 H198250 5.800 7.530 12.639 -0.4146 1.9104 -0.4896 +14286TIP3 H298251 5.812 7.478 12.498 -0.2891 -0.8021 0.4447 +14287TIP3 OH298252 6.032 11.079 16.299 0.2611 -0.1676 -0.2492 +14287TIP3 H198253 6.117 11.048 16.329 0.0049 0.3140 1.0404 +14287TIP3 H298254 5.977 11.001 16.297 0.3787 -0.2618 0.2154 +14288TIP3 OH298255 0.699 5.360 11.979 0.0286 0.1908 0.4534 +14288TIP3 H198256 0.711 5.326 12.067 -2.1543 0.8748 1.0699 +14288TIP3 H298257 0.617 5.321 11.949 1.6036 -1.5307 -2.0705 +14289TIP3 OH298258 5.534 8.149 7.037 -0.6058 0.4161 -0.0275 +14289TIP3 H198259 5.598 8.154 7.107 0.0776 -2.5415 -0.2970 +14289TIP3 H298260 5.583 8.112 6.963 -1.4098 3.0001 -1.9992 +14290TIP3 OH298261 8.339 9.740 16.362 -0.1194 -0.0790 -0.4271 +14290TIP3 H198262 8.415 9.736 16.304 -0.4389 -0.5056 -0.8217 +14290TIP3 H298263 8.337 9.831 16.392 0.8933 -0.2043 0.0614 +14291TIP3 OH298264 8.758 2.901 13.779 -0.4843 -0.0968 0.2995 +14291TIP3 H198265 8.712 2.936 13.703 0.8720 -0.7243 -0.8485 +14291TIP3 H298266 8.733 2.808 13.781 -0.3713 -0.1221 0.5265 +14292TIP3 OH298267 10.096 10.690 9.971 -0.2060 -0.2160 0.1378 +14292TIP3 H198268 10.078 10.637 10.048 -2.6288 0.1250 -0.1143 +14292TIP3 H298269 10.066 10.778 9.995 0.3196 0.2096 -0.7170 +14293TIP3 OH298270 6.533 5.299 10.393 -0.2117 -0.5314 0.0453 +14293TIP3 H198271 6.487 5.298 10.309 -0.3356 -2.2667 0.0894 +14293TIP3 H298272 6.469 5.335 10.455 -0.2772 0.3228 -0.5030 +14294TIP3 OH298273 3.729 5.829 7.391 -0.0752 0.7197 -0.0970 +14294TIP3 H198274 3.688 5.904 7.349 0.1062 1.2107 0.5852 +14294TIP3 H298275 3.757 5.862 7.477 2.8802 0.8036 -0.9689 +14295TIP3 OH298276 5.481 0.477 13.334 -0.1043 -0.1069 -0.0050 +14295TIP3 H198277 5.524 0.527 13.264 -1.3080 2.0339 0.6788 +14295TIP3 H298278 5.534 0.494 13.412 -0.1776 -0.4268 0.1150 +14296TIP3 OH298279 9.311 11.128 12.480 -0.5102 -0.0637 0.1294 +14296TIP3 H198280 9.229 11.093 12.514 -0.6488 -1.1274 -1.2177 +14296TIP3 H298281 9.376 11.062 12.503 -0.0742 0.6284 0.9149 +14297TIP3 OH298282 4.383 -0.013 12.899 -0.1192 0.6040 0.1198 +14297TIP3 H198283 4.350 0.073 12.925 0.2727 1.4042 -1.8241 +14297TIP3 H298284 4.475 -0.012 12.926 0.0797 1.1094 -0.5512 +14298TIP3 OH298285 0.044 0.710 8.035 0.4258 -0.1786 -0.0691 +14298TIP3 H198286 0.009 0.710 7.946 -0.5490 0.6261 0.2941 +14298TIP3 H298287 0.018 0.795 8.071 1.6405 -0.0944 0.6713 +14299TIP3 OH298288 0.714 2.053 11.409 0.4413 0.0631 -0.4486 +14299TIP3 H198289 0.646 2.103 11.364 -1.1820 -2.0567 -0.5329 +14299TIP3 H298290 0.691 1.961 11.393 1.7117 -0.7599 1.9033 +14300TIP3 OH298291 2.517 2.043 9.998 -0.4169 -0.3273 0.3235 +14300TIP3 H198292 2.562 1.961 10.019 1.5933 -0.1266 -2.5759 +14300TIP3 H298293 2.491 2.032 9.906 -0.4565 2.1253 -0.0157 +14301TIP3 OH298294 9.133 3.239 9.759 0.1763 0.0239 0.2797 +14301TIP3 H198295 9.175 3.182 9.695 -0.5691 -0.4523 0.2019 +14301TIP3 H298296 9.042 3.209 9.762 0.0787 0.3637 1.1907 +14302TIP3 OH298297 6.250 4.946 15.208 -0.2374 0.5114 0.2721 +14302TIP3 H198298 6.218 4.942 15.299 -0.7747 3.7779 0.3264 +14302TIP3 H298299 6.335 4.990 15.214 -1.0310 2.3140 -0.8919 +14303TIP3 OH298300 3.820 6.626 14.069 -0.1780 -0.2068 0.2924 +14303TIP3 H198301 3.911 6.595 14.074 0.0328 0.6131 3.0704 +14303TIP3 H298302 3.776 6.559 14.016 1.5967 -1.7751 0.6584 +14304TIP3 OH298303 5.090 5.091 8.230 0.4928 0.0972 -0.7039 +14304TIP3 H198304 5.019 5.084 8.294 1.2586 -0.2972 0.1022 +14304TIP3 H298305 5.089 5.008 8.184 0.8410 -0.1478 -0.2675 +14305TIP3 OH298306 0.566 11.076 13.984 -0.7941 -0.3051 0.1420 +14305TIP3 H198307 0.550 10.992 14.028 0.4652 -0.7251 -0.1512 +14305TIP3 H298308 0.619 11.126 14.046 1.6692 -1.2027 -1.1040 +14306TIP3 OH298309 10.009 4.843 13.678 0.4571 -0.7205 -0.2490 +14306TIP3 H198310 9.962 4.761 13.662 0.3878 -0.6128 -0.6183 +14306TIP3 H298311 10.102 4.818 13.680 0.5052 -0.6762 -1.3075 +14307TIP3 OH298312 8.581 6.574 11.118 0.3082 0.2951 -0.0047 +14307TIP3 H198313 8.657 6.524 11.086 0.5478 1.3894 -1.2350 +14307TIP3 H298314 8.559 6.632 11.045 -1.7785 -0.0508 0.3039 +14308TIP3 OH298315 9.518 3.178 15.273 -0.0739 0.4925 0.3680 +14308TIP3 H198316 9.543 3.248 15.333 -1.9180 -0.6507 2.6068 +14308TIP3 H298317 9.541 3.212 15.186 -0.6262 3.7621 1.3514 +14309TIP3 OH298318 2.127 9.578 11.115 -0.1493 -0.0464 -0.0400 +14309TIP3 H198319 2.213 9.573 11.074 0.2743 2.1913 0.4433 +14309TIP3 H298320 2.121 9.499 11.169 1.3544 -0.5266 -0.5408 +14310TIP3 OH298321 0.559 10.672 14.508 0.3656 0.1527 0.4062 +14310TIP3 H198322 0.486 10.733 14.504 0.1494 -0.1787 -2.0151 +14310TIP3 H298323 0.522 10.587 14.484 1.7557 0.2822 -2.6328 +14311TIP3 OH298324 5.529 7.414 13.980 0.2034 0.2591 -0.1222 +14311TIP3 H198325 5.543 7.495 14.030 -2.1553 1.8936 -1.8216 +14311TIP3 H298326 5.575 7.429 13.898 0.4159 -0.4777 -0.1371 +14312TIP3 OH298327 10.008 0.736 14.196 0.2967 0.0578 -0.4820 +14312TIP3 H198328 10.005 0.645 14.167 0.9867 0.1414 -0.8404 +14312TIP3 H298329 10.101 0.759 14.192 0.5169 -0.0518 2.2396 +14313TIP3 OH298330 10.581 9.051 14.347 0.3396 0.1890 0.0592 +14313TIP3 H198331 10.559 8.962 14.371 0.8058 0.6327 2.3442 +14313TIP3 H298332 10.526 9.106 14.402 2.7090 1.2810 1.4969 +14314TIP3 OH298333 4.367 4.121 11.838 -0.0561 -0.2921 0.4150 +14314TIP3 H198334 4.377 4.035 11.880 0.7148 -0.1496 0.5341 +14314TIP3 H298335 4.444 4.170 11.865 0.5891 -0.2660 -1.3725 +14315TIP3 OH298336 5.795 3.765 7.378 0.2908 0.7790 -0.0457 +14315TIP3 H198337 5.818 3.730 7.292 0.1630 -0.5017 0.4065 +14315TIP3 H298338 5.877 3.801 7.412 0.8500 -0.5596 0.1073 +14316TIP3 OH298339 2.142 9.780 9.178 0.3310 0.1631 0.1875 +14316TIP3 H198340 2.086 9.744 9.109 -0.2147 0.2587 0.5728 +14316TIP3 H298341 2.084 9.785 9.255 0.8063 0.4884 0.5242 +14317TIP3 OH298342 8.453 10.511 9.901 0.1334 0.2502 -0.9081 +14317TIP3 H198343 8.505 10.548 9.973 0.1775 0.7670 -1.2038 +14317TIP3 H298344 8.366 10.549 9.912 0.2446 0.6380 -1.3608 +14318TIP3 OH298345 3.556 5.481 14.754 -0.1756 -0.1179 -0.6608 +14318TIP3 H198346 3.641 5.437 14.756 -0.7154 -1.2340 -1.2176 +14318TIP3 H298347 3.492 5.409 14.754 -1.1355 0.7143 0.3332 +14319TIP3 OH298348 8.662 9.464 12.340 -0.7096 0.4703 -0.9149 +14319TIP3 H198349 8.697 9.464 12.429 0.6988 1.3265 -1.4451 +14319TIP3 H298350 8.680 9.376 12.307 -2.1822 -0.2073 -0.0368 +14320TIP3 OH298351 7.710 5.712 6.979 -0.0711 0.1404 0.4077 +14320TIP3 H198352 7.737 5.693 6.890 -0.9911 -1.1820 0.3916 +14320TIP3 H298353 7.790 5.739 7.023 0.7052 -0.7890 -0.3990 +14321TIP3 OH298354 2.125 6.962 10.709 -0.7088 0.2894 0.2773 +14321TIP3 H198355 2.099 6.893 10.648 0.2371 -1.2524 1.5376 +14321TIP3 H298356 2.051 7.022 10.710 -0.5854 0.6484 -2.6875 +14322TIP3 OH298357 1.329 5.888 8.763 -0.0927 0.1365 0.1320 +14322TIP3 H198358 1.341 5.891 8.668 -0.4122 -1.0755 0.0272 +14322TIP3 H298359 1.345 5.977 8.793 2.0829 0.1038 -0.7975 +14323TIP3 OH298360 5.251 0.773 14.757 -0.2491 -0.1802 0.2929 +14323TIP3 H198361 5.302 0.711 14.705 -1.8467 -2.2696 1.0753 +14323TIP3 H298362 5.182 0.803 14.699 -0.0514 0.0986 0.2034 +14324TIP3 OH298363 4.895 11.069 10.982 0.2653 0.2699 -0.2854 +14324TIP3 H198364 4.813 11.049 11.028 0.7246 -0.4844 0.2262 +14324TIP3 H298365 4.926 11.150 11.022 -0.6875 1.0735 -1.1162 +14325TIP3 OH298366 9.676 7.060 15.508 -0.0066 0.2916 0.5395 +14325TIP3 H198367 9.586 7.026 15.507 0.0381 0.1716 -0.6118 +14325TIP3 H298368 9.698 7.066 15.601 -0.9138 -0.4484 0.8187 +14326TIP3 OH298369 8.862 7.903 11.045 0.4383 0.9644 0.4717 +14326TIP3 H198370 8.814 7.986 11.053 -2.5546 -0.6788 1.0632 +14326TIP3 H298371 8.894 7.886 11.134 0.5229 1.1785 0.4830 +14327TIP3 OH298372 7.612 8.155 13.722 -0.3014 -0.6983 0.2813 +14327TIP3 H198373 7.593 8.077 13.775 -0.0218 -0.3652 0.8822 +14327TIP3 H298374 7.560 8.143 13.643 -0.8546 -1.1271 0.7004 +14328TIP3 OH298375 11.092 7.096 11.239 -0.5549 -0.0065 -0.3193 +14328TIP3 H198376 11.119 7.067 11.152 1.4580 0.2562 0.1720 +14328TIP3 H298377 11.101 7.018 11.295 2.0951 0.7272 0.4182 +14329TIP3 OH298378 1.988 7.792 12.377 -0.4998 0.5788 0.1089 +14329TIP3 H198379 1.964 7.761 12.464 -0.0120 0.0713 0.0626 +14329TIP3 H298380 2.057 7.733 12.348 -0.2656 1.0877 -0.3952 +14330TIP3 OH298381 5.553 5.334 15.778 0.1595 -0.0982 0.1794 +14330TIP3 H198382 5.526 5.410 15.829 -0.9819 -1.1698 1.2520 +14330TIP3 H298383 5.538 5.259 15.837 0.4252 -1.2287 -1.1355 +14331TIP3 OH298384 7.568 9.316 10.020 -0.5200 -0.3581 0.8142 +14331TIP3 H198385 7.528 9.245 10.070 0.3241 -1.5524 -0.1564 +14331TIP3 H298386 7.515 9.393 10.042 -1.1620 -1.1697 2.2588 +14332TIP3 OH298387 4.328 2.541 11.243 -0.1356 0.4101 0.3017 +14332TIP3 H198388 4.247 2.571 11.285 0.2650 1.0439 0.6357 +14332TIP3 H298389 4.329 2.446 11.259 -1.0632 0.3134 -0.1573 +14333TIP3 OH298390 8.792 6.234 11.711 -0.3235 0.6241 -0.3727 +14333TIP3 H198391 8.771 6.327 11.711 0.8415 0.9042 -0.9582 +14333TIP3 H298392 8.865 6.226 11.650 -0.0271 -0.5900 0.1167 +14334TIP3 OH298393 8.976 0.533 9.914 0.0060 0.2914 0.2182 +14334TIP3 H198394 9.053 0.484 9.941 -0.3571 -0.3071 0.1786 +14334TIP3 H298395 8.942 0.485 9.839 -1.6524 -0.7291 1.5491 +14335TIP3 OH298396 11.000 9.478 13.645 -0.0941 -0.0283 0.3248 +14335TIP3 H198397 10.996 9.507 13.554 -0.6326 1.4345 0.7868 +14335TIP3 H298398 10.999 9.558 13.696 0.0963 -0.8312 1.6374 +14336TIP3 OH298399 2.556 1.608 10.056 -0.2388 0.6045 -0.0745 +14336TIP3 H198400 2.551 1.529 10.109 0.4595 0.8962 0.4417 +14336TIP3 H298401 2.487 1.665 10.090 -1.1382 -0.0023 -0.8397 +14337TIP3 OH298402 0.889 9.780 8.044 -0.1370 0.1222 0.4950 +14337TIP3 H198403 0.944 9.716 7.999 0.0417 0.0986 0.7434 +14337TIP3 H298404 0.950 9.846 8.075 -0.3425 0.5216 0.0685 +14338TIP3 OH298405 10.471 9.340 9.882 0.1502 0.1892 0.3878 +14338TIP3 H198406 10.556 9.307 9.853 0.7500 0.1213 2.1076 +14338TIP3 H298407 10.464 9.427 9.843 -0.4447 -0.9819 -2.3563 +14339TIP3 OH298408 10.557 5.537 12.102 0.2428 0.4993 0.1468 +14339TIP3 H198409 10.575 5.627 12.126 0.6241 0.2369 0.8654 +14339TIP3 H298410 10.463 5.526 12.118 0.1411 0.8322 -0.1901 +14340TIP3 OH298411 4.616 9.916 14.477 -0.6211 0.3736 -0.2952 +14340TIP3 H198412 4.539 9.891 14.427 -1.2530 0.7870 0.4510 +14340TIP3 H298413 4.663 9.834 14.493 -0.7088 0.1723 -1.0679 +14341TIP3 OH298414 1.905 2.504 13.342 -0.1525 0.4331 -0.0127 +14341TIP3 H198415 1.844 2.450 13.393 -0.7456 -1.2964 -2.4021 +14341TIP3 H298416 1.988 2.456 13.347 0.1973 1.0818 0.5628 +14342TIP3 OH298417 0.880 5.322 13.404 0.7044 0.1224 -0.5686 +14342TIP3 H198418 0.807 5.384 13.395 0.9410 0.2739 -1.5034 +14342TIP3 H298419 0.849 5.242 13.361 0.3183 -0.5084 0.8178 +14343TIP3 OH298420 7.239 11.361 14.876 0.5936 0.0801 -0.6079 +14343TIP3 H198421 7.317 11.372 14.822 0.5423 1.6464 -0.4122 +14343TIP3 H298422 7.167 11.360 14.813 0.5956 1.0767 -0.6341 +14344TIP3 OH298423 8.194 1.110 14.286 -0.8107 0.1466 -0.1157 +14344TIP3 H198424 8.117 1.100 14.341 0.1845 1.1716 1.5552 +14344TIP3 H298425 8.160 1.108 14.196 -2.3980 -2.3310 0.4351 +14345TIP3 OH298426 0.439 4.172 11.955 0.6084 -0.3794 -0.6456 +14345TIP3 H198427 0.491 4.162 11.876 -0.9538 0.6994 -1.8612 +14345TIP3 H298428 0.476 4.249 11.998 0.9051 -0.4559 -0.7594 +14346TIP3 OH298429 5.858 3.475 9.764 -0.1714 0.0773 -0.6762 +14346TIP3 H198430 5.779 3.522 9.789 -0.3826 0.1503 -1.4311 +14346TIP3 H298431 5.921 3.493 9.833 -0.3090 1.3224 -0.8542 +14347TIP3 OH298432 5.433 11.560 11.055 -1.0061 -0.6696 0.1950 +14347TIP3 H198433 5.423 11.653 11.035 -2.1841 -0.7927 0.1046 +14347TIP3 H298434 5.392 11.549 11.141 -1.3673 -1.1877 -0.0320 +14348TIP3 OH298435 5.927 9.250 15.847 -0.6586 -0.0875 0.3742 +14348TIP3 H198436 5.999 9.308 15.824 -1.6858 0.4928 -1.5841 +14348TIP3 H298437 5.946 9.168 15.802 -1.0734 -0.0136 0.0525 +14349TIP3 OH298438 11.583 2.055 8.334 -0.1443 -0.0797 0.1344 +14349TIP3 H198439 11.641 1.994 8.380 1.1330 -0.1930 -1.5328 +14349TIP3 H298440 11.498 2.011 8.331 0.5507 -1.4208 -0.3244 +14350TIP3 OH298441 3.013 4.811 13.770 -0.4995 -0.7367 0.0511 +14350TIP3 H198442 3.029 4.835 13.678 2.0519 -1.3730 0.2555 +14350TIP3 H298443 3.030 4.891 13.819 1.8562 -1.2680 0.2161 +14351TIP3 OH298444 2.100 4.699 11.248 0.6724 -0.0559 0.1885 +14351TIP3 H198445 2.054 4.690 11.165 -1.1828 -1.0158 1.2446 +14351TIP3 H298446 2.038 4.747 11.304 2.3555 1.6383 0.6882 +14352TIP3 OH298447 5.525 4.335 14.374 -0.0033 -0.2273 0.5716 +14352TIP3 H198448 5.440 4.343 14.417 1.3431 0.1235 3.3945 +14352TIP3 H298449 5.578 4.405 14.412 1.3615 0.0708 -1.7101 +14353TIP3 OH298450 3.244 1.628 13.471 1.0563 -0.6392 0.2372 +14353TIP3 H198451 3.208 1.712 13.443 0.1722 -0.2045 2.4919 +14353TIP3 H298452 3.326 1.620 13.422 1.4173 1.7667 0.3294 +14354TIP3 OH298453 7.532 1.259 10.295 -0.4635 -0.3531 -0.0717 +14354TIP3 H198454 7.437 1.273 10.300 -0.2794 0.8971 0.2358 +14354TIP3 H298455 7.556 1.232 10.384 -0.4568 -0.1504 -0.0116 +14355TIP3 OH298456 11.614 3.083 10.025 -0.1314 0.2433 -0.7548 +14355TIP3 H198457 11.616 3.126 10.111 -1.1344 0.4897 -0.8494 +14355TIP3 H298458 11.527 3.100 9.991 -0.6323 -1.9856 -0.7479 +14356TIP3 OH298459 9.911 11.354 13.291 -0.0280 -0.3355 -0.2549 +14356TIP3 H198460 9.892 11.409 13.366 -0.4222 1.2851 -1.4900 +14356TIP3 H298461 9.904 11.412 13.215 -1.2954 -2.2421 -1.7156 +14357TIP3 OH298462 8.587 11.250 9.574 -0.3881 0.2430 0.5026 +14357TIP3 H198463 8.565 11.208 9.657 1.3274 -0.5558 0.6095 +14357TIP3 H298464 8.680 11.229 9.561 -0.4449 0.9371 -1.2808 +14358TIP3 OH298465 9.844 9.052 11.487 -0.7440 -0.2474 0.5934 +14358TIP3 H198466 9.829 9.016 11.400 0.0218 -0.1885 0.4229 +14358TIP3 H298467 9.937 9.077 11.486 -0.4437 -1.1904 1.7588 +14359TIP3 OH298468 2.493 0.605 10.782 -0.3100 -0.2471 -0.1020 +14359TIP3 H198469 2.443 0.523 10.786 1.2933 -1.3189 -0.7914 +14359TIP3 H298470 2.582 0.579 10.808 0.3288 1.1905 -0.7697 +14360TIP3 OH298471 0.392 9.882 9.859 0.0744 0.4939 0.1821 +14360TIP3 H198472 0.346 9.923 9.786 -0.3262 1.3681 0.9076 +14360TIP3 H298473 0.343 9.801 9.876 0.3260 0.1594 -0.6711 +14361TIP3 OH298474 3.692 0.419 16.509 -0.0788 -0.0306 0.1307 +14361TIP3 H198475 3.623 0.359 16.539 -0.0149 -0.6208 -0.8473 +14361TIP3 H298476 3.680 0.424 16.414 -0.0586 1.5055 0.1901 +14362TIP3 OH298477 1.863 3.107 7.453 0.1084 0.1604 0.1008 +14362TIP3 H198478 1.933 3.055 7.415 0.1907 0.5650 -0.3075 +14362TIP3 H298479 1.804 3.043 7.492 0.3781 -0.2163 -0.1062 +14363TIP3 OH298480 2.963 11.106 14.844 -0.1356 0.5373 -0.2607 +14363TIP3 H198481 2.941 11.187 14.889 -0.8216 1.2596 -1.8159 +14363TIP3 H298482 2.951 11.038 14.910 0.4018 1.6676 1.0698 +14364TIP3 OH298483 6.610 5.683 12.375 -0.3025 0.3783 -0.0090 +14364TIP3 H198484 6.670 5.628 12.425 0.2029 -0.4139 -1.4240 +14364TIP3 H298485 6.639 5.772 12.393 0.2356 0.0908 0.6224 +14365TIP3 OH298486 4.730 5.105 12.786 -0.5228 -0.2221 0.4297 +14365TIP3 H198487 4.711 5.165 12.714 1.1651 -0.8711 -0.6115 +14365TIP3 H298488 4.713 5.157 12.865 -1.0721 0.9565 -0.4250 +14366TIP3 OH298489 5.353 0.988 8.510 0.4452 0.2153 0.1366 +14366TIP3 H198490 5.313 1.075 8.508 -0.8755 -0.3320 1.2950 +14366TIP3 H298491 5.302 0.939 8.575 0.2128 -1.8690 -1.4801 +14367TIP3 OH298492 2.015 9.363 14.069 0.1370 -0.5998 0.2667 +14367TIP3 H198493 1.986 9.315 13.991 0.6876 -1.3008 0.4790 +14367TIP3 H298494 2.014 9.298 14.139 -0.2387 0.0003 0.8252 +14368TIP3 OH298495 8.500 11.697 9.106 0.1212 0.4989 -0.1224 +14368TIP3 H198496 8.431 11.632 9.096 0.1250 0.4805 -0.0317 +14368TIP3 H298497 8.472 11.750 9.181 0.1356 0.5782 -0.1722 +14369TIP3 OH298498 8.387 8.986 12.323 -0.0673 -0.4075 0.2401 +14369TIP3 H198499 8.419 9.067 12.364 1.2344 -0.4401 -0.6406 +14369TIP3 H298500 8.402 8.919 12.389 0.6047 -0.2181 0.2919 +14370TIP3 OH298501 6.189 8.936 9.417 0.4551 -0.7286 0.5319 +14370TIP3 H198502 6.136 8.985 9.481 0.4529 0.4058 -0.3055 +14370TIP3 H298503 6.125 8.902 9.354 0.6822 0.8377 -0.6099 +14371TIP3 OH298504 1.873 9.930 11.946 0.4381 0.1134 0.4756 +14371TIP3 H198505 1.832 9.866 12.003 2.2300 -0.8742 0.7150 +14371TIP3 H298506 1.877 10.010 11.999 0.9302 -0.4421 1.3079 +14372TIP3 OH298507 5.138 8.966 10.168 -0.3553 -0.1617 -0.7319 +14372TIP3 H198508 5.082 9.038 10.138 -1.3952 -0.9970 -0.8369 +14372TIP3 H298509 5.079 8.908 10.216 0.5874 -0.6564 -0.1413 +14373TIP3 OH298510 4.265 5.209 10.607 0.2809 -0.0539 -0.2339 +14373TIP3 H198511 4.229 5.135 10.656 -0.3859 0.5092 0.1296 +14373TIP3 H298512 4.258 5.283 10.667 0.9370 0.3131 -0.6008 +14374TIP3 OH298513 11.495 2.186 10.262 -0.1635 0.1880 -0.4984 +14374TIP3 H198514 11.530 2.264 10.219 0.0887 0.7171 0.6269 +14374TIP3 H298515 11.400 2.197 10.259 -0.1129 0.8558 0.2139 +14375TIP3 OH298516 7.082 3.425 12.789 -0.1334 -0.2734 0.0867 +14375TIP3 H198517 7.075 3.354 12.853 1.1905 0.1735 0.7713 +14375TIP3 H298518 6.997 3.426 12.745 -1.1064 -0.5808 1.8544 +14376TIP3 OH298519 5.970 10.098 10.931 0.5219 -0.4894 -0.6192 +14376TIP3 H198520 5.966 10.132 11.020 -0.9324 1.5217 -1.3880 +14376TIP3 H298521 5.930 10.011 10.937 -0.4403 -0.0011 0.5289 +14377TIP3 OH298522 0.138 8.583 12.848 -0.1872 0.5957 0.5674 +14377TIP3 H198523 0.111 8.674 12.835 -1.8221 0.2780 1.3564 +14377TIP3 H298524 0.166 8.553 12.762 -0.6352 1.5375 0.0779 +14378TIP3 OH298525 5.209 1.708 10.350 0.0082 -0.1122 -0.1118 +14378TIP3 H198526 5.302 1.718 10.368 0.3783 1.7867 -2.6347 +14378TIP3 H298527 5.191 1.616 10.372 2.6933 -0.8162 -0.4461 +14379TIP3 OH298528 2.010 4.106 8.792 0.1288 -0.3058 -0.7228 +14379TIP3 H198529 1.992 4.027 8.842 -1.9892 0.0647 -0.8138 +14379TIP3 H298530 2.029 4.074 8.703 1.5505 -0.8158 -0.2531 +14380TIP3 OH298531 10.621 2.461 13.066 -0.3986 0.5645 0.0277 +14380TIP3 H198532 10.685 2.423 13.006 0.4680 -2.8241 2.8053 +14380TIP3 H298533 10.672 2.488 13.142 -2.0389 -0.6472 1.6165 +14381TIP3 OH298534 6.380 3.104 8.089 0.0702 -0.2860 -0.1171 +14381TIP3 H198535 6.377 3.070 8.179 0.3866 -0.6933 -0.2608 +14381TIP3 H298536 6.454 3.164 8.089 -1.1828 1.3437 0.4564 +14382TIP3 OH298537 10.221 8.006 11.460 0.2222 -0.4172 -0.1402 +14382TIP3 H198538 10.158 7.961 11.516 0.9315 -0.8795 0.3217 +14382TIP3 H298539 10.196 7.984 11.371 -0.3180 -0.5227 0.0385 +14383TIP3 OH298540 3.956 7.161 12.781 -0.6116 0.1554 0.3690 +14383TIP3 H198541 3.925 7.114 12.858 -0.7312 -0.0681 0.1851 +14383TIP3 H298542 3.980 7.248 12.814 3.2614 -1.1334 1.5361 +14384TIP3 OH298543 2.400 7.681 8.809 -0.1444 0.2931 0.3541 +14384TIP3 H198544 2.454 7.759 8.820 1.3530 -0.2952 -1.9660 +14384TIP3 H298545 2.340 7.682 8.883 1.6074 2.1838 1.8682 +14385TIP3 OH298546 9.532 7.835 11.495 -0.1018 0.0520 0.6040 +14385TIP3 H198547 9.437 7.830 11.507 -0.4326 1.3849 -1.0867 +14385TIP3 H298548 9.552 7.928 11.491 1.0146 -0.2037 -0.7609 +14386TIP3 OH298549 0.592 7.913 10.647 0.3739 -0.1037 0.2933 +14386TIP3 H198550 0.585 7.860 10.568 1.2357 0.9911 -0.5468 +14386TIP3 H298551 0.662 7.871 10.698 -0.6044 -1.1761 0.8066 +14387TIP3 OH298552 0.266 7.974 12.155 0.6471 0.1598 0.1647 +14387TIP3 H198553 0.239 7.927 12.234 0.6451 0.0775 0.1150 +14387TIP3 H298554 0.333 7.919 12.115 1.6259 0.8395 0.8148 +14388TIP3 OH298555 11.693 0.753 10.214 -0.5159 -0.4788 -0.5611 +14388TIP3 H198556 11.734 0.835 10.242 -2.9664 0.1573 1.4299 +14388TIP3 H298557 11.630 0.732 10.282 -1.8499 -2.6570 -2.3157 +14389TIP3 OH298558 1.364 5.079 8.456 -0.3474 0.2476 -0.1599 +14389TIP3 H198559 1.388 4.989 8.439 1.6286 0.7997 -0.5174 +14389TIP3 H298560 1.440 5.130 8.428 -1.0265 1.9512 0.9368 +14390TIP3 OH298561 5.490 7.912 12.942 -0.1247 -0.1579 -0.6359 +14390TIP3 H198562 5.467 7.940 13.031 -0.3584 1.1073 -1.0698 +14390TIP3 H298563 5.524 7.824 12.953 -1.0842 -0.4105 0.5938 +14391TIP3 OH298564 8.901 8.907 9.610 0.2034 0.5666 0.1920 +14391TIP3 H198565 8.845 8.959 9.668 1.5867 0.4506 1.6928 +14391TIP3 H298566 8.854 8.906 9.526 -2.0497 0.4647 1.3664 +14392TIP3 OH298567 5.415 6.550 10.328 0.3032 -0.0145 0.0909 +14392TIP3 H198568 5.445 6.599 10.252 -1.0846 2.1527 0.8305 +14392TIP3 H298569 5.347 6.492 10.293 1.0910 -0.5193 -0.6249 +14393TIP3 OH298570 6.484 11.113 15.671 -0.5998 -0.4228 -0.1873 +14393TIP3 H198571 6.405 11.064 15.647 -0.3413 -1.4392 0.9266 +14393TIP3 H298572 6.480 11.120 15.766 0.3932 -0.0175 -0.1635 +14394TIP3 OH298573 0.043 9.765 9.734 0.0444 -0.4785 -0.0887 +14394TIP3 H198574 0.040 9.751 9.639 -0.6957 -0.4594 -0.0727 +14394TIP3 H298575 -0.046 9.747 9.764 0.0086 0.5360 0.4554 +14395TIP3 OH298576 1.451 6.547 11.761 0.9285 0.0587 -0.7475 +14395TIP3 H198577 1.530 6.563 11.710 0.7854 -0.1092 -1.0271 +14395TIP3 H298578 1.457 6.455 11.788 2.1501 0.7311 1.5520 +14396TIP3 OH298579 6.495 4.653 15.826 0.1152 0.4123 -0.4476 +14396TIP3 H198580 6.587 4.678 15.819 -0.2325 1.8867 0.0307 +14396TIP3 H298581 6.479 4.600 15.748 1.1914 0.7034 -0.8819 +14397TIP3 OH298582 10.533 3.151 14.847 0.0214 0.1786 -0.6164 +14397TIP3 H198583 10.574 3.143 14.933 0.2605 1.0589 -0.6463 +14397TIP3 H298584 10.586 3.215 14.800 -0.3621 0.0247 -1.2739 +14398TIP3 OH298585 1.277 11.385 12.389 0.0975 -0.1443 -0.4418 +14398TIP3 H198586 1.348 11.386 12.454 -3.0375 2.5115 3.4973 +14398TIP3 H298587 1.260 11.478 12.372 -1.9787 -0.6910 -1.6804 +14399TIP3 OH298588 9.040 5.536 13.519 0.3384 0.4575 -0.6547 +14399TIP3 H198589 9.111 5.520 13.581 -1.2633 -0.5576 0.9987 +14399TIP3 H298590 9.030 5.631 13.519 0.8063 0.5159 0.1428 +14400TIP3 OH298591 10.715 1.000 10.565 -0.3837 -0.8982 0.3613 +14400TIP3 H198592 10.793 1.055 10.559 -1.2601 0.4750 1.1265 +14400TIP3 H298593 10.642 1.059 10.551 -1.3837 -1.7929 1.5394 +14401TIP3 OH298594 2.497 6.523 11.169 0.1937 0.4382 0.3705 +14401TIP3 H198595 2.534 6.538 11.082 -0.8423 0.4282 -0.0841 +14401TIP3 H298596 2.482 6.611 11.204 -1.1552 0.4599 -0.2375 +14402TIP3 OH298597 2.739 1.822 10.981 -0.7270 -0.0496 -0.2994 +14402TIP3 H198598 2.729 1.906 11.025 -0.0023 -0.0637 -0.0975 +14402TIP3 H298599 2.656 1.808 10.936 -1.0617 0.5013 0.1378 +14403TIP3 OH298600 8.764 7.765 14.832 -0.1072 -0.1928 -0.0156 +14403TIP3 H198601 8.746 7.681 14.790 -0.5686 -0.3245 0.4284 +14403TIP3 H298602 8.855 7.759 14.859 0.0373 -0.3141 -0.5245 +14404TIP3 OH298603 0.364 2.541 14.869 0.3032 -0.4776 0.2004 +14404TIP3 H198604 0.401 2.484 14.936 1.4621 0.5678 0.4859 +14404TIP3 H298605 0.365 2.628 14.908 1.9673 0.3341 -1.4904 +14405TIP3 OH298606 3.654 8.019 10.378 0.1869 0.1789 -0.1869 +14405TIP3 H198607 3.588 7.958 10.408 -0.0530 -0.4923 -1.9972 +14405TIP3 H298608 3.672 7.994 10.288 0.1437 2.7148 -0.9896 +14406TIP3 OH298609 7.290 5.112 11.226 -0.0568 0.0660 -0.1001 +14406TIP3 H198610 7.240 5.031 11.240 2.7687 -1.9292 -0.6707 +14406TIP3 H298611 7.334 5.098 11.142 1.2148 1.8191 0.2314 +14407TIP3 OH298612 3.552 9.572 9.712 -0.2647 -0.1048 -0.5821 +14407TIP3 H198613 3.603 9.601 9.636 -1.2529 -0.1701 -1.2960 +14407TIP3 H298614 3.590 9.489 9.737 1.4341 0.8961 0.3378 +14408TIP3 OH298615 6.620 8.601 13.073 -0.1594 0.4378 -0.3543 +14408TIP3 H198616 6.702 8.609 13.120 -1.8140 -0.0373 2.8924 +14408TIP3 H298617 6.554 8.588 13.141 -3.0233 1.2910 -2.7402 +14409TIP3 OH298618 9.321 10.502 15.561 0.4515 -0.4132 -0.0983 +14409TIP3 H198619 9.268 10.425 15.540 -0.4377 0.2858 -0.4235 +14409TIP3 H298620 9.340 10.542 15.477 -0.5079 0.6596 0.1822 +14410TIP3 OH298621 0.595 1.499 13.405 -0.0720 0.4573 0.2876 +14410TIP3 H198622 0.528 1.497 13.474 -0.7202 -2.3873 -0.2790 +14410TIP3 H298623 0.678 1.486 13.451 -0.3250 0.3085 0.7087 +14411TIP3 OH298624 4.765 1.360 11.259 -0.0096 -0.3131 -0.0029 +14411TIP3 H198625 4.789 1.267 11.261 0.0420 -0.2941 0.4350 +14411TIP3 H298626 4.826 1.399 11.197 -1.4056 -0.9400 -1.8573 +14412TIP3 OH298627 0.960 1.703 8.799 -0.0794 -0.2965 -0.4522 +14412TIP3 H198628 0.970 1.783 8.851 1.8404 -1.1125 0.5305 +14412TIP3 H298629 1.001 1.724 8.715 -0.3830 0.0248 -0.5223 +14413TIP3 OH298630 11.348 0.552 14.864 -0.0119 -0.2878 0.0900 +14413TIP3 H198631 11.336 0.631 14.917 0.5204 -0.9884 1.2857 +14413TIP3 H298632 11.384 0.585 14.781 0.3999 0.7051 0.6445 +14414TIP3 OH298633 2.108 1.786 11.161 0.0787 0.3699 -0.1047 +14414TIP3 H198634 2.085 1.742 11.243 -1.4467 -0.2200 -0.7990 +14414TIP3 H298635 2.152 1.867 11.187 0.3523 -0.2073 1.2615 +14415TIP3 OH298636 0.375 11.704 11.138 -0.2225 -0.6537 -0.0536 +14415TIP3 H198637 0.360 11.713 11.231 0.3017 -1.1786 0.0923 +14415TIP3 H298638 0.359 11.611 11.120 -3.5752 0.0111 -1.1152 +14416TIP3 OH298639 11.036 8.828 8.550 0.0332 -0.4163 -0.0760 +14416TIP3 H198640 10.943 8.840 8.527 -0.4155 0.8337 2.0368 +14416TIP3 H298641 11.072 8.774 8.480 -2.5766 -1.9702 -0.3458 +14417TIP3 OH298642 0.891 1.387 9.256 -0.0062 -0.0000 0.1627 +14417TIP3 H198643 0.868 1.336 9.179 2.5057 0.8708 -1.2898 +14417TIP3 H298644 0.925 1.323 9.318 0.1616 -0.4695 -0.3984 +14418TIP3 OH298645 7.481 6.463 12.836 0.4880 -0.2840 -0.4796 +14418TIP3 H198646 7.486 6.554 12.866 0.6977 -0.9130 1.4994 +14418TIP3 H298647 7.409 6.463 12.773 -0.6538 0.9372 0.7529 +14419TIP3 OH298648 7.792 4.648 12.683 0.1428 -0.0333 0.6656 +14419TIP3 H198649 7.869 4.700 12.660 -0.1658 0.2257 0.2097 +14419TIP3 H298650 7.817 4.605 12.765 1.8110 -2.0654 -0.7840 +14420TIP3 OH298651 8.097 11.597 15.502 0.3755 -0.5539 -0.3462 +14420TIP3 H198652 8.168 11.552 15.548 0.9348 0.8457 0.2518 +14420TIP3 H298653 8.142 11.654 15.440 -0.2932 -0.6761 -0.9429 +14421TIP3 OH298654 8.343 11.395 11.577 -0.3770 -0.1556 0.2363 +14421TIP3 H198655 8.369 11.468 11.521 1.0640 -0.5357 0.3593 +14421TIP3 H298656 8.419 11.337 11.578 -1.4973 -1.7000 0.1159 +14422TIP3 OH298657 2.587 5.452 11.318 -0.3826 -0.0837 -0.2252 +14422TIP3 H198658 2.634 5.387 11.265 0.5806 -0.2381 0.7922 +14422TIP3 H298659 2.585 5.530 11.262 -2.0952 -1.1305 -1.7078 +14423TIP3 OH298660 2.760 8.222 12.070 0.2226 -0.2063 -0.3278 +14423TIP3 H198661 2.771 8.134 12.035 -2.3007 -0.6990 -0.0320 +14423TIP3 H298662 2.823 8.275 12.019 0.2806 -1.7757 -2.0139 +14424TIP3 OH298663 6.582 5.106 12.024 0.2363 0.0483 0.8158 +14424TIP3 H198664 6.660 5.080 12.074 0.9513 0.6784 0.0710 +14424TIP3 H298665 6.524 5.146 12.088 0.3661 -0.7572 1.4475 +14425TIP3 OH298666 10.579 8.654 14.712 0.3013 -0.3099 -0.1632 +14425TIP3 H198667 10.523 8.724 14.746 0.4135 1.0178 -2.5108 +14425TIP3 H298668 10.519 8.581 14.697 -0.0763 -0.2473 0.9098 +14426TIP3 OH298669 9.318 1.141 12.575 -0.0528 -0.3336 -0.8077 +14426TIP3 H198670 9.279 1.057 12.598 0.4506 -0.0062 1.4980 +14426TIP3 H298671 9.407 1.136 12.610 -0.0418 1.1649 -0.5486 +14427TIP3 OH298672 10.490 10.565 12.811 -0.2610 0.2378 0.6488 +14427TIP3 H198673 10.402 10.584 12.845 -0.9979 -2.8228 0.7398 +14427TIP3 H298674 10.541 10.539 12.888 0.0108 -0.2952 0.2981 +14428TIP3 OH298675 5.041 0.039 10.378 -0.4026 0.5001 -0.3532 +14428TIP3 H198676 4.963 0.051 10.324 0.2534 1.5579 -1.1097 +14428TIP3 H298677 5.097 -0.020 10.328 0.1836 1.4383 -0.8374 +14429TIP3 OH298678 0.991 1.462 10.968 0.2745 -0.8930 0.0938 +14429TIP3 H198679 1.062 1.516 10.932 0.6210 -1.0488 0.5451 +14429TIP3 H298680 0.913 1.490 10.920 -0.1824 2.1882 2.3740 +14430TIP3 OH298681 2.617 0.296 15.131 0.4812 -0.2002 0.0757 +14430TIP3 H198682 2.600 0.298 15.225 -0.3797 -0.7040 -0.0527 +14430TIP3 H298683 2.626 0.387 15.106 1.5368 -0.0978 0.7792 +14431TIP3 OH298684 7.101 9.982 15.541 -0.0989 -0.8773 0.1164 +14431TIP3 H198685 7.179 10.030 15.516 -0.1354 0.0655 1.6410 +14431TIP3 H298686 7.091 10.000 15.635 -3.0640 0.4607 -0.3371 +14432TIP3 OH298687 3.094 6.745 11.950 -0.7522 -0.3698 -0.6130 +14432TIP3 H198688 3.012 6.711 11.914 -2.2995 -0.3850 2.6408 +14432TIP3 H298689 3.070 6.829 11.990 0.0307 -1.7331 3.0700 +14433TIP3 OH298690 8.878 3.593 10.201 -0.0009 0.1383 0.2062 +14433TIP3 H198691 8.906 3.510 10.164 1.9219 0.5109 0.7427 +14433TIP3 H298692 8.817 3.629 10.137 1.0674 -0.5310 -1.2249 +14434TIP3 OH298693 -0.016 11.170 9.476 -0.4211 -0.0936 0.1407 +14434TIP3 H198694 0.077 11.173 9.457 -0.8119 1.0138 -1.9377 +14434TIP3 H298695 -0.042 11.081 9.453 0.3074 -0.8739 2.0911 +14435TIP3 OH298696 7.199 1.701 10.309 -0.0047 -0.3933 0.3792 +14435TIP3 H198697 7.260 1.775 10.299 -0.7062 0.0909 -0.5873 +14435TIP3 H298698 7.182 1.696 10.403 -0.6766 1.3261 0.4021 +14436TIP3 OH298699 0.732 9.612 14.757 -0.4744 -0.4999 -0.3038 +14436TIP3 H198700 0.718 9.699 14.719 0.7969 -0.2142 -0.1661 +14436TIP3 H298701 0.649 9.566 14.744 -0.6992 0.2529 -1.6635 +14437TIP3 OH298702 5.504 7.041 14.181 -0.5607 0.3621 0.3628 +14437TIP3 H198703 5.417 7.076 14.160 -1.6802 -1.1383 2.2284 +14437TIP3 H298704 5.529 6.992 14.103 -1.1863 1.1665 -0.3656 +14438TIP3 OH298705 2.706 4.819 7.723 0.0229 -0.0164 -0.6953 +14438TIP3 H198706 2.775 4.771 7.768 0.5819 1.5986 0.2621 +14438TIP3 H298707 2.698 4.775 7.638 1.8719 -0.5794 -0.6286 +14439TIP3 OH298708 9.457 4.860 12.375 -0.2843 -0.6044 -0.6531 +14439TIP3 H198709 9.541 4.843 12.419 0.2835 2.0689 -0.5146 +14439TIP3 H298710 9.470 4.829 12.286 1.0664 0.1640 -0.7579 +14440TIP3 OH298711 8.264 4.402 9.738 -0.6332 -0.3773 -0.5231 +14440TIP3 H198712 8.222 4.482 9.708 0.3604 0.2609 -0.2804 +14440TIP3 H298713 8.256 4.341 9.665 -1.2659 -0.0067 -0.7658 +14441TIP3 OH298714 7.784 2.624 8.263 -0.2627 -0.5761 -0.1082 +14441TIP3 H198715 7.843 2.553 8.288 1.1851 0.3471 -0.7846 +14441TIP3 H298716 7.724 2.585 8.200 0.2581 -1.2803 -0.1738 +14442TIP3 OH298717 3.363 9.542 10.430 0.6794 0.0726 0.5405 +14442TIP3 H198718 3.312 9.478 10.480 -0.1901 -0.9082 -1.4977 +14442TIP3 H298719 3.448 9.500 10.416 0.2848 -0.4518 -0.3558 +14443TIP3 OH298720 11.237 0.514 14.227 0.4218 0.0824 0.1707 +14443TIP3 H198721 11.234 0.507 14.322 1.2917 -1.8255 0.1012 +14443TIP3 H298722 11.330 0.524 14.206 0.4933 -1.6630 -0.5436 +14444TIP3 OH298723 6.263 0.458 8.829 0.3676 0.5906 -0.0739 +14444TIP3 H198724 6.211 0.450 8.749 2.1918 -1.7835 -1.1412 +14444TIP3 H298725 6.343 0.502 8.802 0.9433 -0.1028 0.4604 +14445TIP3 OH298726 8.268 2.171 14.820 -0.6611 -0.2466 0.0096 +14445TIP3 H198727 8.272 2.177 14.724 -2.1775 1.3933 -0.0098 +14445TIP3 H298728 8.342 2.115 14.844 0.1350 -0.1708 -2.0639 +14446TIP3 OH298729 4.091 2.217 10.269 0.1428 0.1195 -0.9715 +14446TIP3 H198730 4.107 2.125 10.289 1.6198 0.3647 -0.9657 +14446TIP3 H298731 3.996 2.222 10.254 -0.1306 -1.1694 0.1526 +14447TIP3 OH298732 2.016 3.353 13.314 -0.6133 0.1423 -0.1003 +14447TIP3 H198733 2.039 3.270 13.272 -3.2875 -0.1145 -1.2414 +14447TIP3 H298734 1.941 3.385 13.264 -0.2457 2.8109 0.9068 +14448TIP3 OH298735 3.565 9.546 12.413 0.4007 -0.2066 -0.1196 +14448TIP3 H198736 3.592 9.539 12.322 -1.5265 0.4735 -0.7876 +14448TIP3 H298737 3.536 9.636 12.424 -0.5114 -0.5879 0.8347 +14449TIP3 OH298738 4.155 0.622 8.795 0.1824 -0.1635 0.5191 +14449TIP3 H198739 4.163 0.588 8.706 0.7729 1.3271 -0.0403 +14449TIP3 H298740 4.101 0.558 8.841 0.8847 -1.5759 -0.5683 +14450TIP3 OH298741 0.980 1.747 15.435 0.1603 0.5805 0.0006 +14450TIP3 H198742 1.024 1.832 15.431 0.2708 0.5204 -0.0628 +14450TIP3 H298743 0.929 1.750 15.516 0.2938 0.6432 0.0819 +14451TIP3 OH298744 2.242 0.291 13.122 0.0716 0.3345 -0.9692 +14451TIP3 H198745 2.266 0.219 13.180 -0.1373 1.8885 1.1306 +14451TIP3 H298746 2.170 0.256 13.069 -0.8220 -0.6567 0.8227 +14452TIP3 OH298747 8.551 8.698 12.103 -0.7676 -0.3820 0.0499 +14452TIP3 H198748 8.479 8.657 12.151 0.3438 -0.0861 2.0512 +14452TIP3 H298749 8.622 8.633 12.106 0.1563 0.6424 1.0268 +14453TIP3 OH298750 1.696 7.829 12.975 0.4028 0.1707 -0.1245 +14453TIP3 H198751 1.655 7.838 13.061 0.7465 -0.7261 0.1482 +14453TIP3 H298752 1.734 7.916 12.957 -1.3814 0.9580 -0.2994 +14454TIP3 OH298753 5.923 3.036 8.927 0.1602 -0.1523 0.3395 +14454TIP3 H198754 5.935 3.111 8.986 0.7781 0.9232 -1.0862 +14454TIP3 H298755 5.837 3.002 8.949 1.0516 -0.9137 3.0551 +14455TIP3 OH298756 11.405 9.976 11.545 -0.6572 0.2020 -0.1084 +14455TIP3 H198757 11.341 10.040 11.577 -0.9325 -0.6042 1.0219 +14455TIP3 H298758 11.368 9.945 11.462 -1.9181 -0.4709 0.6729 +14456TIP3 OH298759 6.284 0.307 10.455 0.0128 0.2891 0.5316 +14456TIP3 H198760 6.260 0.325 10.546 2.1903 0.5867 1.1004 +14456TIP3 H298761 6.337 0.227 10.459 1.4690 1.1733 -0.2160 +14457TIP3 OH298762 2.567 2.993 9.585 0.2233 -0.1072 0.1367 +14457TIP3 H198763 2.542 2.979 9.676 -1.0954 -1.1241 -0.3420 +14457TIP3 H298764 2.512 2.932 9.535 1.6044 -0.2831 -1.2714 +14458TIP3 OH298765 10.472 2.449 9.874 -0.1772 0.0123 0.3201 +14458TIP3 H198766 10.450 2.387 9.943 -1.6003 -0.3340 -0.4186 +14458TIP3 H298767 10.530 2.400 9.816 -0.2542 -0.2048 0.4259 +14459TIP3 OH298768 6.893 9.985 10.598 0.5109 0.2535 0.2846 +14459TIP3 H198769 6.847 10.027 10.671 1.5270 -0.5798 1.4335 +14459TIP3 H298770 6.910 9.896 10.627 0.4608 -0.2824 -1.2029 +14460TIP3 OH298771 11.664 4.623 7.789 0.2247 -0.2728 0.3415 +14460TIP3 H198772 11.691 4.544 7.743 -0.0637 0.3819 -0.9901 +14460TIP3 H298773 11.581 4.600 7.830 -0.1814 -0.4666 -0.5855 +14461TIP3 OH298774 2.958 0.515 13.029 0.8145 0.3047 -0.4375 +14461TIP3 H198775 2.984 0.444 13.088 3.0910 1.7802 0.4595 +14461TIP3 H298776 2.983 0.595 13.074 -0.8244 1.6926 -1.8280 +14462TIP3 OH298777 10.565 1.446 16.209 -0.3173 0.0437 0.8671 +14462TIP3 H198778 10.540 1.369 16.159 0.7306 0.8600 -1.0182 +14462TIP3 H298779 10.638 1.416 16.264 -0.4011 -0.4679 0.7042 +14463TIP3 OH298780 5.947 0.294 9.552 -0.0412 0.3318 0.3167 +14463TIP3 H198781 5.858 0.329 9.558 -0.8773 -1.4043 -1.2013 +14463TIP3 H298782 5.937 0.200 9.567 0.9612 -0.4866 -3.2050 +14464TIP3 OH298783 8.285 10.304 10.709 -0.5869 0.2207 -0.2724 +14464TIP3 H198784 8.319 10.281 10.622 -0.9658 -1.1299 -0.0885 +14464TIP3 H298785 8.191 10.313 10.696 -0.7689 -0.8880 0.1525 +14465TIP3 OH298786 7.107 0.630 10.093 0.7397 0.1000 -0.1099 +14465TIP3 H198787 7.163 0.558 10.125 -1.1549 -1.1245 0.6001 +14465TIP3 H298788 7.037 0.636 10.157 0.1338 1.7500 -0.8713 +14466TIP3 OH298789 10.951 3.813 7.732 0.7924 0.7053 0.1462 +14466TIP3 H198790 10.931 3.860 7.651 0.3412 0.7689 0.2957 +14466TIP3 H298791 11.036 3.772 7.714 0.3103 0.0142 -0.6724 +14467TIP3 OH298792 2.778 4.243 10.618 -0.7638 0.1039 -0.5867 +14467TIP3 H198793 2.751 4.332 10.597 -1.3537 0.2682 0.7979 +14467TIP3 H298794 2.793 4.244 10.712 -1.1185 -1.3397 -0.4930 +14468TIP3 OH298795 10.978 1.379 8.056 0.1247 0.3622 0.1945 +14468TIP3 H198796 11.002 1.385 7.963 0.7133 -0.1282 0.3061 +14468TIP3 H298797 10.940 1.465 8.076 -0.2231 0.3933 -0.5556 +14469TIP3 OH298798 0.123 8.380 10.962 -0.6426 0.6544 0.6764 +14469TIP3 H198799 0.132 8.284 10.960 -0.8675 0.6401 0.1438 +14469TIP3 H298800 0.137 8.403 11.053 1.5413 0.3228 0.4839 +14470TIP3 OH298801 6.720 5.265 8.228 -0.5226 0.3523 -0.7834 +14470TIP3 H198802 6.745 5.216 8.150 -1.3439 2.4179 -2.4568 +14470TIP3 H298803 6.630 5.295 8.210 -0.5376 1.3154 0.7140 +14471TIP3 OH298804 6.881 2.097 11.190 -0.1170 0.0370 0.1291 +14471TIP3 H198805 6.840 2.096 11.277 -0.1903 -0.4034 0.0956 +14471TIP3 H298806 6.850 2.016 11.149 -0.9143 0.7592 -0.7108 +14472TIP3 OH298807 8.129 0.911 14.851 -0.1127 -0.2546 0.1727 +14472TIP3 H198808 8.038 0.918 14.878 0.0378 -0.7427 0.8293 +14472TIP3 H298809 8.165 0.841 14.906 0.8114 0.3357 0.3388 +14473TIP3 OH298810 4.895 10.549 9.291 -0.1074 0.4298 0.4431 +14473TIP3 H198811 4.822 10.580 9.238 -0.0058 1.1623 0.7194 +14473TIP3 H298812 4.878 10.585 9.378 0.1735 -0.0498 0.7009 +14474TIP3 OH298813 8.795 4.057 9.878 -0.0298 0.1354 0.3657 +14474TIP3 H198814 8.753 4.112 9.813 -0.4297 2.0840 2.1868 +14474TIP3 H298815 8.823 3.979 9.829 -3.2561 -0.0437 -1.4595 +14475TIP3 OH298816 5.586 11.417 12.799 0.3223 -0.2991 -0.0064 +14475TIP3 H198817 5.505 11.385 12.759 0.0862 -0.7400 0.8116 +14475TIP3 H298818 5.589 11.510 12.776 -0.8427 -0.0779 0.6546 +14476TIP3 OH298819 10.888 10.052 9.179 -0.1098 -0.2452 0.4111 +14476TIP3 H198820 10.817 10.015 9.231 0.2492 -0.5682 0.6738 +14476TIP3 H298821 10.967 10.031 9.228 0.3042 -1.2216 -0.6538 +14477TIP3 OH298822 11.278 9.194 15.771 -0.7171 -0.4624 -0.5096 +14477TIP3 H198823 11.287 9.270 15.829 -0.7927 0.7661 -2.0370 +14477TIP3 H298824 11.348 9.134 15.799 0.0116 0.6167 0.0710 +14478TIP3 OH298825 3.531 7.645 14.898 -0.2161 -0.9380 -0.2355 +14478TIP3 H198826 3.571 7.724 14.863 -0.3576 -0.5470 0.4584 +14478TIP3 H298827 3.566 7.574 14.845 0.9194 -0.5436 -0.0389 +14479TIP3 OH298828 5.145 6.777 13.316 0.4593 -0.0344 -0.0002 +14479TIP3 H198829 5.239 6.778 13.297 0.1550 -0.3250 -1.7510 +14479TIP3 H298830 5.105 6.747 13.234 -1.2297 1.0344 0.3891 +14480TIP3 OH298831 10.416 5.007 7.483 -0.1847 -0.5703 -0.1233 +14480TIP3 H198832 10.473 5.003 7.406 -0.2550 -0.3448 -0.1881 +14480TIP3 H298833 10.388 4.917 7.497 -3.2948 -0.2213 -2.7220 +14481TIP3 OH298834 7.256 5.290 12.693 0.0010 -0.2327 0.2359 +14481TIP3 H198835 7.166 5.316 12.714 0.2408 0.6702 0.1574 +14481TIP3 H298836 7.311 5.358 12.732 0.6271 -0.4786 -0.1953 +14482TIP3 OH298837 0.388 0.339 12.482 0.0429 0.0995 -0.4264 +14482TIP3 H198838 0.414 0.425 12.516 -0.3803 -0.2825 0.9035 +14482TIP3 H298839 0.440 0.277 12.532 -0.1631 -0.4636 -0.8991 +14483TIP3 OH298840 9.274 9.500 11.224 0.2706 0.2837 -0.4396 +14483TIP3 H198841 9.327 9.421 11.213 -0.1250 -0.1793 0.7989 +14483TIP3 H298842 9.213 9.478 11.295 -0.1831 1.5336 -0.4202 +14484TIP3 OH298843 8.525 3.052 15.604 0.3519 -0.4757 -0.1123 +14484TIP3 H198844 8.471 3.072 15.528 -0.9964 -2.0558 0.3596 +14484TIP3 H298845 8.520 3.129 15.659 -0.2946 -0.0726 -0.7234 +14485TIP3 OH298846 6.309 3.738 9.351 -0.3052 -0.5024 0.4761 +14485TIP3 H198847 6.326 3.825 9.315 -1.8559 -0.2385 0.3059 +14485TIP3 H298848 6.339 3.678 9.283 0.8030 -0.1264 0.6085 +14486TIP3 OH298849 9.428 5.421 9.991 0.1104 0.0102 0.6334 +14486TIP3 H198850 9.380 5.442 10.071 -0.5155 -0.3808 0.3667 +14486TIP3 H298851 9.383 5.345 9.956 -0.5956 1.0923 -0.9124 +14487TIP3 OH298852 7.625 0.508 16.244 0.6501 0.1900 -0.4878 +14487TIP3 H198853 7.684 0.508 16.319 -0.3699 -0.9060 0.3620 +14487TIP3 H298854 7.676 0.470 16.172 1.3797 0.5051 -0.1423 +14488TIP3 OH298855 9.019 5.695 13.212 0.0727 -0.4615 -0.3765 +14488TIP3 H198856 9.099 5.745 13.195 0.1560 -0.7519 -0.8572 +14488TIP3 H298857 9.041 5.606 13.186 -0.1194 -0.7283 0.3505 +14489TIP3 OH298858 2.573 7.946 7.811 0.0961 -0.3868 0.4524 +14489TIP3 H198859 2.590 8.022 7.867 -1.2380 -0.3408 0.8100 +14489TIP3 H298860 2.576 7.981 7.722 0.1500 -0.0508 0.5862 +14490TIP3 OH298861 2.954 2.562 10.751 0.1526 -0.0448 -0.3663 +14490TIP3 H198862 2.870 2.608 10.759 -1.6674 -2.3126 -3.7526 +14490TIP3 H298863 2.982 2.546 10.841 -3.3516 0.3418 0.9546 +14491TIP3 OH298864 8.157 10.607 12.156 0.3806 -0.2488 0.1106 +14491TIP3 H198865 8.109 10.679 12.196 2.3560 2.8602 -2.6197 +14491TIP3 H298866 8.240 10.604 12.204 0.5978 -0.1919 -0.2605 +14492TIP3 OH298867 7.742 10.557 9.549 0.2078 -0.1279 -0.1005 +14492TIP3 H198868 7.727 10.467 9.520 1.4861 -0.4487 0.1975 +14492TIP3 H298869 7.712 10.558 9.641 -1.1632 0.1561 -0.5188 +14493TIP3 OH298870 11.164 7.147 8.692 -0.2777 0.4717 -0.0739 +14493TIP3 H198871 11.197 7.110 8.773 1.4633 1.3055 -0.3680 +14493TIP3 H298872 11.073 7.170 8.711 -0.1061 -0.0015 1.4012 +14494TIP3 OH298873 4.682 4.033 9.356 0.0023 -0.1328 -0.1581 +14494TIP3 H198874 4.739 4.018 9.280 0.0771 0.8898 -0.3119 +14494TIP3 H298875 4.730 3.995 9.430 0.2170 -0.5620 -0.5080 +14495TIP3 OH298876 8.602 3.870 7.942 0.0599 0.5986 -0.2565 +14495TIP3 H198877 8.511 3.852 7.918 -0.3943 0.3358 1.5380 +14495TIP3 H298878 8.654 3.815 7.883 -1.0339 -0.7331 -0.0144 +14496TIP3 OH298879 8.359 7.344 16.317 0.1713 0.3639 0.1329 +14496TIP3 H198880 8.278 7.393 16.301 0.3702 0.2433 -1.4532 +14496TIP3 H298881 8.396 7.382 16.396 -1.4669 0.3692 0.9231 +14497TIP3 OH298882 6.523 10.578 16.271 0.5005 0.2540 -0.3155 +14497TIP3 H198883 6.559 10.489 16.275 -1.3293 -0.5244 0.1433 +14497TIP3 H298884 6.443 10.573 16.324 -1.3942 1.3060 -2.8617 +14498TIP3 OH298885 7.180 10.272 8.188 0.3530 0.2943 -0.3659 +14498TIP3 H198886 7.159 10.348 8.134 1.7219 1.5753 0.8108 +14498TIP3 H298887 7.095 10.237 8.214 -0.3366 2.0525 -0.1034 +14499TIP3 OH298888 4.904 10.293 9.113 -0.0906 -0.1793 -0.3324 +14499TIP3 H198889 4.964 10.219 9.122 1.7509 1.1769 -0.8701 +14499TIP3 H298890 4.922 10.349 9.188 -0.7917 0.2079 -0.4386 +14500TIP3 OH298891 10.055 10.686 14.322 -0.3290 -0.0414 -0.2307 +14500TIP3 H198892 10.085 10.762 14.273 -1.0326 0.7149 0.4669 +14500TIP3 H298893 10.121 10.672 14.390 -0.6330 0.5115 0.1905 +14501TIP3 OH298894 3.986 7.303 12.129 -0.2906 0.1970 0.8968 +14501TIP3 H198895 3.983 7.346 12.043 3.0135 0.0734 0.6170 +14501TIP3 H298896 3.968 7.373 12.191 -0.6968 0.7173 0.2143 +14502TIP3 OH298897 10.993 0.717 10.165 -0.3135 0.5397 -0.7772 +14502TIP3 H198898 11.029 0.667 10.093 1.7837 0.4756 0.2526 +14502TIP3 H298899 11.038 0.684 10.243 -1.8367 1.2339 0.4653 +14503TIP3 OH298900 2.721 0.855 13.354 -0.0956 0.0979 1.0560 +14503TIP3 H198901 2.663 0.865 13.430 -0.5154 -2.3977 1.1285 +14503TIP3 H298902 2.744 0.763 13.353 1.8599 0.5409 -0.4862 +14504TIP3 OH298903 7.682 8.755 15.842 -0.5723 0.3580 0.4819 +14504TIP3 H198904 7.594 8.779 15.872 -0.1215 2.7187 0.1155 +14504TIP3 H298905 7.671 8.730 15.751 -1.0430 -0.7493 0.8274 +14505TIP3 OH298906 5.283 7.411 12.774 0.4415 -0.1151 0.2152 +14505TIP3 H198907 5.222 7.354 12.726 0.6112 -0.9399 0.9458 +14505TIP3 H298908 5.365 7.361 12.776 0.6874 0.2952 0.6056 +14506TIP3 OH298909 10.571 1.173 15.054 -0.6188 -0.4633 -0.3851 +14506TIP3 H198910 10.611 1.087 15.067 0.8726 0.1863 -0.4722 +14506TIP3 H298911 10.574 1.214 15.141 0.6111 0.2803 -0.7616 +14507TIP3 OH298912 3.871 5.170 10.594 -0.2587 0.7543 0.1266 +14507TIP3 H198913 3.822 5.238 10.640 -0.5915 2.9210 -3.0953 +14507TIP3 H298914 3.843 5.178 10.503 3.1566 -0.6295 -1.1888 +14508TIP3 OH298915 2.273 4.181 11.951 -0.5582 0.5259 -0.0048 +14508TIP3 H198916 2.348 4.122 11.953 -0.0108 1.2133 0.1503 +14508TIP3 H298917 2.311 4.268 11.961 -1.5238 0.7721 1.8770 +14509TIP3 OH298918 5.679 0.543 8.501 -0.1794 -0.3524 0.0440 +14509TIP3 H198919 5.748 0.530 8.436 0.7719 2.6546 0.2761 +14509TIP3 H298920 5.718 0.515 8.584 0.5213 0.5873 0.0489 +14510TIP3 OH298921 4.945 3.984 10.613 -0.4724 -0.4124 -0.2780 +14510TIP3 H198922 4.887 4.056 10.638 0.7168 0.5228 -0.1412 +14510TIP3 H298923 4.987 4.015 10.533 1.4480 -0.1142 0.7832 +14511TIP3 OH298924 8.965 6.604 10.240 -0.0043 -0.0366 0.8171 +14511TIP3 H198925 8.881 6.632 10.204 -1.1521 0.1602 3.4806 +14511TIP3 H298926 9.001 6.682 10.282 0.9343 -0.4304 0.7723 +14512TIP3 OH298927 6.425 6.627 15.791 -0.1837 0.1135 -0.4002 +14512TIP3 H198928 6.468 6.588 15.867 -0.1082 -1.0938 -1.0399 +14512TIP3 H298929 6.332 6.632 15.816 0.0140 0.9312 0.2418 +14513TIP3 OH298930 3.982 7.127 8.242 0.4340 -0.3731 0.4550 +14513TIP3 H198931 4.024 7.053 8.198 0.2565 -0.9618 1.2515 +14513TIP3 H298932 4.055 7.183 8.270 0.5863 -0.4203 0.1528 +14514TIP3 OH298933 6.635 3.060 14.124 0.1355 0.0888 -0.2375 +14514TIP3 H198934 6.585 3.117 14.182 -0.3531 -0.4665 -0.0988 +14514TIP3 H298935 6.571 3.025 14.062 0.2498 -0.9802 0.2149 +14515TIP3 OH298936 1.281 7.910 14.579 -0.1143 -0.2154 -0.6098 +14515TIP3 H198937 1.308 7.854 14.507 -0.0892 -0.2262 -0.5920 +14515TIP3 H298938 1.280 7.998 14.542 2.3118 0.1522 -0.0290 +14516TIP3 OH298939 2.499 9.118 14.249 0.6093 -0.7128 -0.2980 +14516TIP3 H198940 2.411 9.120 14.288 0.7987 -1.5378 0.1860 +14516TIP3 H298941 2.507 9.029 14.214 0.2846 0.1000 -2.6350 +14517TIP3 OH298942 4.022 4.202 9.910 -0.1709 -0.2534 -0.0292 +14517TIP3 H198943 3.995 4.268 9.974 -0.8629 0.7115 -1.2822 +14517TIP3 H298944 3.952 4.201 9.846 0.4619 -1.2844 -0.7229 +14518TIP3 OH298945 7.675 10.299 13.503 -0.2708 -0.9713 -0.0301 +14518TIP3 H198946 7.652 10.229 13.442 -1.0989 0.4674 -1.4343 +14518TIP3 H298947 7.716 10.366 13.448 0.9330 -0.5152 1.3527 +14519TIP3 OH298948 7.001 4.861 14.193 0.6921 -0.3874 0.0477 +14519TIP3 H198949 6.970 4.778 14.155 2.1404 -0.7279 -0.4641 +14519TIP3 H298950 6.935 4.883 14.258 0.3388 -2.0305 0.3044 +14520TIP3 OH298951 2.999 8.593 11.662 0.8167 0.5668 0.4890 +14520TIP3 H198952 3.074 8.537 11.642 -0.2497 -0.7775 0.0631 +14520TIP3 H298953 2.937 8.535 11.706 1.2046 2.3514 3.7070 +14521TIP3 OH298954 4.715 0.474 8.182 -0.0575 -0.4807 -0.4768 +14521TIP3 H198955 4.749 0.457 8.269 0.1281 1.9056 -0.0128 +14521TIP3 H298956 4.723 0.390 8.136 -0.0536 -1.7709 1.7213 +14522TIP3 OH298957 3.549 5.663 12.456 -0.5826 -0.3696 0.1398 +14522TIP3 H198958 3.566 5.735 12.396 1.2815 -0.2779 0.7313 +14522TIP3 H298959 3.454 5.657 12.460 -0.7550 1.2845 -0.8131 +14523TIP3 OH298960 7.413 9.961 9.074 0.1663 -0.0972 -0.2611 +14523TIP3 H198961 7.497 9.927 9.104 1.2492 1.1521 -1.7092 +14523TIP3 H298962 7.411 10.051 9.107 -1.4611 -0.6394 1.2924 +14524TIP3 OH298963 3.586 4.074 10.225 0.4321 0.4044 -0.3292 +14524TIP3 H198964 3.588 4.132 10.149 1.2502 -0.1782 -0.7639 +14524TIP3 H298965 3.671 4.031 10.225 -0.5078 -1.5577 -0.6122 +14525TIP3 OH298966 10.747 4.536 14.516 0.3455 0.1244 0.2421 +14525TIP3 H198967 10.799 4.457 14.530 -0.4497 -0.3664 0.5026 +14525TIP3 H298968 10.707 4.524 14.430 1.5837 1.0510 -0.5123 +14526TIP3 OH298969 0.030 5.780 7.892 -0.1127 0.2394 0.5020 +14526TIP3 H198970 0.051 5.725 7.817 -1.0796 -0.3534 0.6535 +14526TIP3 H298971 -0.031 5.845 7.857 0.6680 0.9489 0.4269 +14527TIP3 OH298972 9.359 11.517 11.941 -0.1280 -0.0179 0.3424 +14527TIP3 H198973 9.390 11.493 12.029 -2.4477 1.3384 1.6239 +14527TIP3 H298974 9.322 11.605 11.952 -1.9757 -0.4769 -1.6026 +14528TIP3 OH298975 6.112 1.593 13.780 -0.0609 -0.2061 -0.5734 +14528TIP3 H198976 6.182 1.617 13.720 -0.3252 -0.3524 -0.9448 +14528TIP3 H298977 6.133 1.504 13.808 0.6083 0.2236 0.3525 +14529TIP3 OH298978 5.271 6.178 13.572 -0.2819 0.4500 0.0071 +14529TIP3 H198979 5.356 6.138 13.555 -0.1890 0.5656 0.1886 +14529TIP3 H298980 5.260 6.171 13.667 -1.6659 -1.9473 -0.2682 +14530TIP3 OH298981 5.065 11.634 11.295 -0.0870 -0.5440 -0.0701 +14530TIP3 H198982 5.153 11.666 11.313 -0.7023 1.4092 -0.3045 +14530TIP3 H298983 5.009 11.682 11.356 -1.3894 1.0818 -2.4170 +14531TIP3 OH298984 7.887 0.026 17.721 -0.2354 0.2409 -0.2665 +14531TIP3 H198985 7.808 -0.004 17.675 0.0488 -0.4642 -0.3082 +14531TIP3 H298986 7.950 0.042 17.651 -0.9824 2.9523 -0.4415 +14532TIP3 OH298987 1.910 0.429 9.154 0.1678 0.5500 -0.0159 +14532TIP3 H198988 1.903 0.377 9.234 1.0912 0.3146 -0.0782 +14532TIP3 H298989 1.903 0.520 9.184 -0.9799 0.4142 0.1470 +14533TIP3 OH298990 7.548 9.385 12.668 -0.3501 0.5443 0.7291 +14533TIP3 H198991 7.568 9.452 12.602 -0.2228 -0.4312 -0.2473 +14533TIP3 H298992 7.632 9.368 12.712 -0.1031 0.1200 0.1078 +14534TIP3 OH298993 11.463 5.845 9.359 0.7924 -0.5362 0.5007 +14534TIP3 H198994 11.377 5.886 9.355 0.8981 -0.2746 0.8192 +14534TIP3 H298995 11.473 5.800 9.275 1.0354 0.8235 -0.2131 +14535TIP3 OH298996 5.421 2.088 8.817 0.5876 0.0717 -0.9816 +14535TIP3 H198997 5.446 2.036 8.893 2.3728 2.1413 -0.0206 +14535TIP3 H298998 5.358 2.034 8.769 -0.9510 -1.1193 2.1704 +14536TIP3 OH298999 5.623 6.511 8.659 -0.0727 0.4248 -0.3330 +14536TIP3 H199000 5.665 6.426 8.669 0.3510 0.8459 2.1524 +14536TIP3 H299001 5.533 6.497 8.690 0.2932 1.0589 1.1170 +14537TIP3 OH299002 9.211 4.860 11.189 -0.0026 -0.2457 0.0447 +14537TIP3 H199003 9.120 4.831 11.195 -0.0608 -0.3862 -1.1643 +14537TIP3 H299004 9.227 4.868 11.095 1.3591 -0.6253 0.2246 +14538TIP3 OH299005 10.391 9.665 9.159 -0.3373 -0.1444 0.2311 +14538TIP3 H199006 10.430 9.743 9.199 -0.9201 0.8841 -1.1163 +14538TIP3 H299007 10.301 9.664 9.191 -0.6915 0.4640 -0.6909 +14539TIP3 OH299008 10.313 1.085 11.276 0.2522 -0.5236 -0.0947 +14539TIP3 H199009 10.309 1.107 11.183 0.4167 -1.8363 -0.4285 +14539TIP3 H299010 10.225 1.105 11.309 0.2900 0.2523 -0.4441 +14540TIP3 OH299011 10.935 0.788 10.895 0.0040 0.5798 0.0658 +14540TIP3 H199012 11.002 0.763 10.832 -0.3363 2.3612 -1.0624 +14540TIP3 H299013 10.963 0.747 10.977 1.1379 -0.7320 -0.9357 +14541TIP3 OH299014 4.865 9.230 10.233 0.0523 0.4073 -0.5400 +14541TIP3 H199015 4.901 9.315 10.209 -2.4762 1.5040 -0.7622 +14541TIP3 H299016 4.851 9.236 10.328 0.5117 -0.0400 -0.4400 +14542TIP3 OH299017 5.846 4.594 13.736 0.0678 0.0613 0.0776 +14542TIP3 H199018 5.916 4.538 13.701 0.3121 -0.0938 0.8043 +14542TIP3 H299019 5.835 4.662 13.670 0.2379 -0.4576 -0.4985 +14543TIP3 OH299020 8.113 11.179 11.691 -0.2801 -0.5268 0.1797 +14543TIP3 H199021 8.155 11.137 11.766 -0.7525 0.0309 0.7666 +14543TIP3 H299022 8.141 11.271 11.696 -1.0417 -0.2914 0.1975 +14544TIP3 OH299023 4.244 1.723 10.735 -0.1037 -0.5039 -0.0017 +14544TIP3 H199024 4.176 1.660 10.713 1.7745 -2.7505 0.2875 +14544TIP3 H299025 4.256 1.713 10.830 0.4891 0.0109 -0.0140 +14545TIP3 OH299026 11.242 5.547 9.623 0.0622 -0.0964 -0.5152 +14545TIP3 H199027 11.151 5.561 9.647 0.5095 1.4029 0.5247 +14545TIP3 H299028 11.278 5.494 9.694 0.3673 0.6852 -0.0747 +14546TIP3 OH299029 10.481 0.592 11.624 -0.0449 0.4297 -0.2708 +14546TIP3 H199030 10.450 0.635 11.545 0.8169 -0.3540 -1.0520 +14546TIP3 H299031 10.402 0.553 11.662 -0.1027 -1.6193 -2.2765 +14547TIP3 OH299032 1.513 4.872 12.847 0.5228 -0.2107 -0.3876 +14547TIP3 H199033 1.481 4.899 12.761 -0.6686 0.2821 0.1961 +14547TIP3 H299034 1.460 4.921 12.909 2.7149 0.9945 0.6577 +14548TIP3 OH299035 7.860 11.481 12.728 -0.4138 0.1732 -0.0732 +14548TIP3 H199036 7.938 11.534 12.710 -0.6341 0.5449 0.0343 +14548TIP3 H299037 7.875 11.444 12.815 0.8612 -2.0033 -1.1671 +14549TIP3 OH299038 3.728 3.432 9.673 0.0691 0.8024 -0.1472 +14549TIP3 H199039 3.813 3.459 9.638 -0.0435 2.2429 0.6348 +14549TIP3 H299040 3.682 3.395 9.598 1.2788 0.2292 -0.6379 +14550TIP3 OH299041 5.695 9.339 14.854 -0.2234 -1.0344 -0.1741 +14550TIP3 H199042 5.696 9.243 14.856 -1.6568 -1.1531 -2.2369 +14550TIP3 H299043 5.663 9.361 14.767 -0.1529 1.3489 0.3351 +14551TIP3 OH299044 0.024 5.160 9.693 -0.1867 0.2706 -0.3058 +14551TIP3 H199045 0.089 5.099 9.728 -0.4722 0.2099 0.1240 +14551TIP3 H299046 -0.057 5.136 9.737 -0.9074 -0.8122 -2.1240 +14552TIP3 OH299047 7.497 6.785 12.552 0.0546 -0.1318 0.3781 +14552TIP3 H199048 7.577 6.745 12.586 0.2468 -0.5931 -0.5627 +14552TIP3 H299049 7.528 6.852 12.491 -0.2703 -0.1508 0.1879 +14553TIP3 OH299050 8.020 11.174 16.999 0.2249 -0.2673 -0.6781 +14553TIP3 H199051 8.058 11.262 17.000 0.0004 -0.1755 0.0507 +14553TIP3 H299052 7.930 11.186 17.029 0.0548 -0.6905 -0.9977 +14554TIP3 OH299053 8.135 9.928 12.830 0.2185 -0.5904 0.2882 +14554TIP3 H199054 8.072 9.867 12.867 0.0583 0.6745 2.2458 +14554TIP3 H299055 8.212 9.921 12.887 1.4934 -1.3061 -1.4130 +14555TIP3 OH299056 5.327 2.395 10.271 0.0325 0.7973 0.5576 +14555TIP3 H199057 5.356 2.322 10.216 -2.6730 1.4946 -2.0569 +14555TIP3 H299058 5.400 2.457 10.269 0.7814 -0.0876 -0.6468 +14556TIP3 OH299059 6.559 3.862 11.904 0.2089 0.7309 0.5690 +14556TIP3 H199060 6.620 3.851 11.977 0.3109 3.9489 1.1224 +14556TIP3 H299061 6.473 3.867 11.946 0.1327 1.2313 0.3660 +14557TIP3 OH299062 5.112 5.760 15.144 -0.1839 0.0334 -0.1309 +14557TIP3 H199063 5.177 5.793 15.206 -0.8011 1.7869 -0.3480 +14557TIP3 H299064 5.163 5.719 15.075 0.6573 0.6747 0.0959 +14558TIP3 OH299065 5.059 4.643 9.531 -0.3103 -0.0281 0.4230 +14558TIP3 H199066 4.970 4.608 9.536 -0.4674 0.3669 0.3552 +14558TIP3 H299067 5.086 4.654 9.622 -0.4270 0.1068 0.4403 +14559TIP3 OH299068 7.545 3.787 13.467 0.1708 -0.0209 0.8059 +14559TIP3 H199069 7.555 3.709 13.412 0.3475 0.3999 0.2369 +14559TIP3 H299070 7.460 3.775 13.510 -1.2390 0.8631 -1.5656 +14560TIP3 OH299071 2.756 4.067 13.146 -0.0487 0.2842 0.2339 +14560TIP3 H199072 2.811 4.123 13.200 0.3499 0.8523 -0.7402 +14560TIP3 H299073 2.698 4.022 13.208 -0.6786 2.0931 1.0070 +14561TIP3 OH299074 3.946 7.494 11.880 -0.3776 -0.5636 0.0818 +14561TIP3 H199075 3.977 7.559 11.944 2.4637 -0.7458 -0.9695 +14561TIP3 H299076 3.993 7.516 11.799 -1.0450 -2.5709 -0.9190 +14562TIP3 OH299077 8.311 11.366 13.685 0.4096 0.1646 -0.6912 +14562TIP3 H199078 8.362 11.434 13.641 1.6644 -0.4750 -0.2674 +14562TIP3 H299079 8.348 11.362 13.774 1.4795 -2.1447 -1.1747 +14563TIP3 OH299080 5.461 6.045 10.173 -0.3524 0.8055 -0.4015 +14563TIP3 H199081 5.481 5.953 10.158 0.8318 0.2417 3.5546 +14563TIP3 H299082 5.522 6.093 10.117 -0.1840 -0.7618 -1.6235 +14564TIP3 OH299083 6.955 10.776 10.727 -0.1675 0.0436 0.2866 +14564TIP3 H199084 6.945 10.711 10.657 -1.7236 1.6803 -1.1111 +14564TIP3 H299085 7.000 10.850 10.686 2.0263 -0.2496 1.9800 +14565TIP3 OH299086 7.839 6.232 8.527 0.3628 -0.5373 0.4169 +14565TIP3 H199087 7.803 6.164 8.469 -0.0138 0.6109 -0.7567 +14565TIP3 H299088 7.929 6.243 8.497 0.5215 -0.7371 0.8161 +14566TIP3 OH299089 5.986 3.894 10.736 0.5954 -0.6966 -0.4258 +14566TIP3 H199090 5.930 3.877 10.660 1.5921 1.3431 -1.7170 +14566TIP3 H299091 5.933 3.949 10.794 0.1095 -1.5927 -0.0075 +14567TIP3 OH299092 9.676 9.942 10.754 1.2862 -0.3659 -0.2413 +14567TIP3 H199093 9.607 9.921 10.816 1.1227 -1.2243 -0.6983 +14567TIP3 H299094 9.745 9.982 10.808 -0.2440 2.2185 -0.0242 +14568TIP3 OH299095 10.741 0.552 8.334 0.0625 0.2625 0.3655 +14568TIP3 H199096 10.766 0.504 8.413 0.0619 -0.1355 0.1256 +14568TIP3 H299097 10.800 0.628 8.333 -0.7637 0.9578 1.4163 +14569TIP3 OH299098 2.507 9.089 7.296 0.1281 -0.0095 -0.4334 +14569TIP3 H199099 2.489 9.127 7.382 0.3384 0.9117 -0.7773 +14569TIP3 H299100 2.593 9.124 7.272 0.9420 -1.7462 -0.2280 +14570TIP3 OH299101 6.548 0.728 11.576 0.2024 0.3878 0.1473 +14570TIP3 H199102 6.615 0.728 11.645 -0.7034 1.8992 1.0780 +14570TIP3 H299103 6.465 0.730 11.623 -0.4404 1.4345 -0.9764 +14571TIP3 OH299104 2.531 0.801 13.084 0.0854 0.0652 0.3708 +14571TIP3 H199105 2.617 0.828 13.117 -0.5537 1.7826 0.7090 +14571TIP3 H299106 2.496 0.745 13.154 1.4973 -1.9608 -0.4225 +14572TIP3 OH299107 5.823 3.756 9.084 0.0979 0.2350 0.1689 +14572TIP3 H199108 5.891 3.799 9.136 -0.1307 -0.3561 0.9915 +14572TIP3 H299109 5.868 3.723 9.007 0.7832 -0.2596 0.7667 +14573TIP3 OH299110 1.309 5.725 13.844 -0.3285 -0.3358 0.0317 +14573TIP3 H199111 1.292 5.773 13.763 -0.7454 -0.4803 0.0309 +14573TIP3 H299112 1.342 5.792 13.905 0.7788 -0.3848 -0.5079 +14574TIP3 OH299113 1.279 1.370 9.563 0.1075 0.4190 0.1790 +14574TIP3 H199114 1.291 1.309 9.635 -0.5640 1.3044 1.0609 +14574TIP3 H299115 1.188 1.399 9.571 0.1008 0.7282 -0.8676 +14575TIP3 OH299116 3.919 0.154 14.626 -0.5135 0.1223 0.2086 +14575TIP3 H199117 3.928 0.202 14.708 1.4026 0.5795 -0.2106 +14575TIP3 H299118 3.852 0.202 14.577 -0.2833 0.9940 0.7347 +14576TIP3 OH299119 2.579 5.463 13.930 0.0982 0.1845 0.2298 +14576TIP3 H199120 2.517 5.448 13.859 0.5609 0.3911 -0.2279 +14576TIP3 H299121 2.630 5.382 13.933 2.1841 1.2837 -1.8253 +14577TIP3 OH299122 2.937 8.915 13.837 0.0590 -0.2253 -0.2519 +14577TIP3 H199123 3.007 8.856 13.808 0.5389 0.7439 -1.1264 +14577TIP3 H299124 2.965 9.002 13.808 -1.2637 0.2570 -0.1627 +14578TIP3 OH299125 6.824 11.694 10.472 0.2385 0.1570 0.3970 +14578TIP3 H199126 6.798 11.755 10.403 1.0311 -1.9296 -1.8933 +14578TIP3 H299127 6.744 11.649 10.496 0.0215 0.6372 0.5892 +14579TIP3 OH299128 6.221 3.753 15.275 0.2540 0.4023 0.1606 +14579TIP3 H199129 6.241 3.842 15.305 -1.7503 0.6970 0.7788 +14579TIP3 H299130 6.164 3.717 15.344 0.1873 -0.9811 -0.5886 +14580TIP3 OH299131 8.926 0.948 14.313 0.2582 0.3556 -0.2954 +14580TIP3 H199132 8.927 0.857 14.285 -0.5044 0.2745 -0.0846 +14580TIP3 H299133 8.850 0.954 14.371 0.0194 1.2424 -0.6926 +14581TIP3 OH299134 3.466 10.050 12.641 0.5532 -0.1306 -0.0610 +14581TIP3 H199135 3.381 10.079 12.610 -0.2028 -0.2816 1.7646 +14581TIP3 H299136 3.529 10.105 12.595 -0.6284 1.3407 0.0182 +14582TIP3 OH299137 0.928 5.330 10.887 -0.2564 0.2643 0.4224 +14582TIP3 H199138 1.008 5.280 10.873 -1.0684 -1.2591 0.9938 +14582TIP3 H299139 0.909 5.370 10.802 -0.5144 -1.8512 -0.5714 +14583TIP3 OH299140 8.064 1.857 11.226 -0.4046 0.2979 -0.2473 +14583TIP3 H199141 8.060 1.946 11.259 -0.2629 1.0474 -2.1382 +14583TIP3 H299142 7.979 1.818 11.248 0.2545 0.1883 2.3648 +14584TIP3 OH299143 7.626 5.939 11.249 -0.1194 0.5270 0.4381 +14584TIP3 H199144 7.658 5.980 11.329 -1.4196 -0.5500 1.5711 +14584TIP3 H299145 7.616 5.846 11.271 -1.8465 0.4234 -0.4983 +14585TIP3 OH299146 7.152 3.842 12.977 -0.4613 0.7480 -0.2572 +14585TIP3 H199147 7.224 3.847 12.913 0.6109 -1.6058 0.6555 +14585TIP3 H299148 7.180 3.777 13.040 -3.4857 -0.4038 0.0781 +14586TIP3 OH299149 3.866 0.342 14.816 0.4230 -0.1314 -0.3791 +14586TIP3 H199150 3.944 0.397 14.830 -0.7659 1.9303 -1.3494 +14586TIP3 H299151 3.824 0.380 14.739 -1.5050 -1.2432 0.0669 +14587TIP3 OH299152 10.657 2.756 15.092 -0.1597 0.2269 0.4822 +14587TIP3 H199153 10.676 2.671 15.052 0.0727 1.0067 -1.1622 +14587TIP3 H299154 10.743 2.790 15.116 -0.2281 0.1139 0.8867 +14588TIP3 OH299155 6.507 2.866 9.276 0.7883 0.1482 0.5546 +14588TIP3 H199156 6.522 2.861 9.181 -0.2796 -2.7770 0.4338 +14588TIP3 H299157 6.471 2.953 9.290 -2.1083 -0.3772 -2.2895 +14589TIP3 OH299158 5.541 0.839 15.676 -0.4385 0.8553 0.2558 +14589TIP3 H199159 5.576 0.870 15.759 -1.1893 -0.8803 1.2773 +14589TIP3 H299160 5.464 0.893 15.661 -0.5768 0.8658 0.9513 +14590TIP3 OH299161 0.286 11.575 8.603 -0.1065 0.5208 -0.0101 +14590TIP3 H199162 0.191 11.575 8.598 -0.1263 -1.2832 -0.3835 +14590TIP3 H299163 0.314 11.512 8.536 1.3764 1.3021 -0.1864 +14591TIP3 OH299164 4.854 0.246 9.926 0.0906 -0.0550 0.4548 +14591TIP3 H199165 4.851 0.153 9.948 -0.1616 0.0171 0.7240 +14591TIP3 H299166 4.763 0.275 9.928 0.0455 -0.0440 -0.6836 +14592TIP3 OH299167 0.898 3.947 9.252 0.6259 0.2580 -0.2562 +14592TIP3 H199168 0.843 3.904 9.187 -0.4200 -0.4356 1.0535 +14592TIP3 H299169 0.985 3.952 9.210 0.1379 -0.7266 -1.4431 +14593TIP3 OH299170 5.566 7.883 15.374 0.0895 -0.2582 0.5963 +14593TIP3 H199171 5.489 7.935 15.396 1.2458 1.0330 1.7336 +14593TIP3 H299172 5.585 7.906 15.283 0.9234 1.8398 1.2413 +14594TIP3 OH299173 5.361 1.605 14.728 0.1310 0.4198 0.1276 +14594TIP3 H199174 5.266 1.592 14.737 0.3097 -1.5450 -0.2312 +14594TIP3 H299175 5.400 1.529 14.772 1.5014 0.6026 -0.7058 +14595TIP3 OH299176 8.009 2.663 12.622 0.2394 0.5865 -0.2521 +14595TIP3 H199177 7.975 2.752 12.612 -0.1970 0.4252 -0.2227 +14595TIP3 H299178 8.054 2.663 12.706 1.7467 1.2563 -1.0109 +14596TIP3 OH299179 0.929 5.672 8.311 -0.3202 0.0504 0.1854 +14596TIP3 H199180 0.891 5.595 8.268 -0.2030 -0.3523 0.7918 +14596TIP3 H299181 1.023 5.664 8.297 -0.4022 0.7816 -0.8795 +14597TIP3 OH299182 10.161 10.461 14.531 -0.4109 -0.2284 0.2703 +14597TIP3 H199183 10.085 10.407 14.508 -1.0939 0.2921 1.2158 +14597TIP3 H299184 10.236 10.411 14.500 -1.0722 -1.3596 0.4202 +14598TIP3 OH299185 8.890 8.977 13.983 0.0384 -0.5203 0.6905 +14598TIP3 H199186 8.842 8.910 14.032 0.9631 -0.6229 1.4887 +14598TIP3 H299187 8.885 8.948 13.892 -0.2719 -1.2279 0.9194 +14599TIP3 OH299188 0.915 3.214 9.405 0.5220 0.1104 0.2141 +14599TIP3 H199189 0.946 3.204 9.495 -1.0237 -0.5374 0.6959 +14599TIP3 H299190 0.927 3.128 9.366 0.8065 0.2820 -0.0803 +14600TIP3 OH299191 0.989 4.801 8.575 -0.1774 -0.0139 0.8029 +14600TIP3 H199192 0.924 4.771 8.638 -0.2211 -1.2088 0.2281 +14600TIP3 H299193 1.028 4.878 8.615 -1.0756 -0.0156 1.7162 +14601TIP3 OH299194 4.667 1.562 8.234 0.0396 -0.0985 -0.2658 +14601TIP3 H199195 4.611 1.488 8.210 0.2631 0.3297 -2.2253 +14601TIP3 H299196 4.750 1.522 8.261 -0.5917 -0.6417 0.9539 +14602TIP3 OH299197 11.095 9.217 10.326 -0.5900 -0.7804 -0.3372 +14602TIP3 H199198 11.189 9.210 10.337 -0.4771 1.6513 1.0565 +14602TIP3 H299199 11.083 9.234 10.232 0.6093 1.1928 -0.1885 +14603TIP3 OH299200 3.168 3.535 11.341 -0.1409 0.4173 -0.4438 +14603TIP3 H199201 3.207 3.484 11.270 0.9510 1.0735 -0.3446 +14603TIP3 H299202 3.116 3.472 11.391 2.0016 -0.8857 0.2984 +14604TIP3 OH299203 10.034 4.113 10.530 0.6441 -0.0556 -0.0612 +14604TIP3 H199204 9.943 4.117 10.560 0.2692 -0.1148 -1.1284 +14604TIP3 H299205 10.086 4.128 10.608 -0.2854 -0.1359 0.5884 +14605TIP3 OH299206 4.582 7.877 15.016 0.2919 0.0999 0.0926 +14605TIP3 H199207 4.619 7.950 15.065 1.3438 -1.0589 1.0898 +14605TIP3 H299208 4.603 7.897 14.924 -0.4079 1.5649 0.2161 +14606TIP3 OH299209 8.881 1.093 11.761 -0.3495 0.0915 -0.1156 +14606TIP3 H199210 8.865 1.105 11.667 -0.4835 1.0121 0.0151 +14606TIP3 H299211 8.794 1.091 11.800 -0.2726 0.3189 0.0628 +14607TIP3 OH299212 4.577 7.747 8.888 -0.1010 -0.0676 0.2786 +14607TIP3 H199213 4.653 7.793 8.852 0.6162 -2.1925 -1.1253 +14607TIP3 H299214 4.611 7.694 8.960 -0.3091 -0.6790 -0.0601 +14608TIP3 OH299215 2.660 9.325 9.876 0.3873 0.3074 -0.6189 +14608TIP3 H199216 2.640 9.260 9.809 0.0913 -0.5345 0.2684 +14608TIP3 H299217 2.739 9.291 9.919 -0.0272 0.3104 0.1440 +14609TIP3 OH299218 0.412 10.911 13.177 0.3093 -0.1120 -0.2454 +14609TIP3 H199219 0.368 10.996 13.171 -2.4506 -1.4707 -1.0453 +14609TIP3 H299220 0.472 10.909 13.103 0.5906 1.1927 -0.0750 +14610TIP3 OH299221 6.932 11.226 10.899 -0.3038 -0.5177 0.2174 +14610TIP3 H199222 6.997 11.173 10.944 2.0809 0.9389 -1.3116 +14610TIP3 H299223 6.932 11.309 10.947 -0.3778 -0.1977 -0.3332 +14611TIP3 OH299224 3.012 11.439 15.331 -0.0745 -0.1371 0.0214 +14611TIP3 H199225 3.094 11.453 15.379 0.1532 -2.1186 0.3201 +14611TIP3 H299226 3.039 11.404 15.247 -0.6005 -0.4850 -0.0092 +14612TIP3 OH299227 8.019 8.365 12.539 -0.0777 -0.5143 0.5405 +14612TIP3 H199228 8.054 8.427 12.603 2.1483 -1.2581 0.1441 +14612TIP3 H299229 8.054 8.396 12.455 -1.0280 -0.8900 -0.0108 +14613TIP3 OH299230 6.852 8.646 10.291 -0.3557 -0.3266 -0.1065 +14613TIP3 H199231 6.899 8.606 10.218 1.1143 0.0895 0.5702 +14613TIP3 H299232 6.803 8.718 10.251 -0.0460 -0.4787 -0.7724 +14614TIP3 OH299233 6.058 3.033 8.346 0.3151 0.0293 -0.2018 +14614TIP3 H199234 6.081 2.969 8.279 0.7539 1.4184 -1.4349 +14614TIP3 H299235 6.142 3.056 8.387 0.0208 -1.0077 1.0644 +14615TIP3 OH299236 9.920 9.829 14.884 0.1767 -0.1234 -0.5574 +14615TIP3 H199237 9.993 9.777 14.918 -1.0031 -1.2800 0.3109 +14615TIP3 H299238 9.876 9.771 14.822 0.3765 0.8159 -1.6144 +14616TIP3 OH299239 7.040 3.847 9.661 0.1803 0.1012 -0.2906 +14616TIP3 H199240 7.031 3.754 9.681 1.1388 -0.1259 -0.8351 +14616TIP3 H299241 6.998 3.892 9.734 2.9867 -0.6815 1.9710 +14617TIP3 OH299242 9.978 4.944 9.427 -0.5013 -0.2938 -0.3157 +14617TIP3 H199243 10.047 4.992 9.380 -1.2192 2.1060 0.9079 +14617TIP3 H299244 10.025 4.891 9.490 0.3191 2.1407 1.2639 +14618TIP3 OH299245 10.214 6.904 13.335 0.2653 0.5761 -0.3346 +14618TIP3 H199246 10.279 6.966 13.302 0.3199 0.8025 0.1869 +14618TIP3 H299247 10.140 6.959 13.360 -0.9402 0.1716 -2.7489 +14619TIP3 OH299248 1.063 11.368 8.458 0.0364 0.1090 -0.4504 +14619TIP3 H199249 0.968 11.359 8.467 0.1453 0.8052 2.0479 +14619TIP3 H299250 1.099 11.304 8.520 1.1480 1.3580 0.2329 +14620TIP3 OH299251 7.343 2.733 8.620 -0.3642 0.5859 0.2830 +14620TIP3 H199252 7.290 2.807 8.590 2.2510 1.4896 -2.6048 +14620TIP3 H299253 7.413 2.773 8.672 0.2165 -0.0122 -0.0255 +14621TIP3 OH299254 4.859 3.150 11.752 0.3431 -0.2071 -0.1309 +14621TIP3 H199255 4.874 3.243 11.766 -0.1744 -0.0226 -0.7065 +14621TIP3 H299256 4.885 3.135 11.660 1.4866 -0.8724 0.2752 +14622TIP3 OH299257 3.942 2.011 9.562 0.8831 0.5398 -0.6504 +14622TIP3 H199258 3.855 2.039 9.592 0.7176 -0.3949 -0.1930 +14622TIP3 H299259 4.003 2.065 9.611 0.5625 0.8320 -0.5683 +14623TIP3 OH299260 3.884 6.010 11.581 -0.0836 0.1461 0.1686 +14623TIP3 H199261 3.887 6.105 11.589 -1.5458 0.3277 -1.0789 +14623TIP3 H299262 3.880 5.978 11.672 1.2188 1.2009 0.6302 +14624TIP3 OH299263 8.097 4.172 11.659 0.2852 0.0244 0.2163 +14624TIP3 H199264 8.046 4.246 11.626 0.8523 0.3322 0.0343 +14624TIP3 H299265 8.031 4.104 11.676 -0.2529 0.5918 0.4685 +14625TIP3 OH299266 1.026 5.428 11.297 0.0871 -0.0729 0.1166 +14625TIP3 H199267 1.032 5.494 11.228 -1.3135 -0.1073 -0.0733 +14625TIP3 H299268 0.972 5.359 11.260 -1.5333 0.3455 1.5448 +14626TIP3 OH299269 7.433 0.381 13.075 -0.0555 -0.1152 -0.1612 +14626TIP3 H199270 7.500 0.324 13.037 -0.5766 -0.0730 -1.1760 +14626TIP3 H299271 7.399 0.332 13.150 -0.6891 -1.2750 -1.1811 +14627TIP3 OH299272 8.773 7.744 10.191 -0.4511 0.4595 -0.4207 +14627TIP3 H199273 8.741 7.705 10.110 0.2761 0.7782 -0.8700 +14627TIP3 H299274 8.785 7.837 10.171 -0.4832 0.5864 0.1179 +14628TIP3 OH299275 10.893 9.686 11.293 -0.1571 0.1474 -0.1215 +14628TIP3 H199276 10.924 9.768 11.332 2.0215 -0.7575 0.1490 +14628TIP3 H299277 10.848 9.641 11.364 -0.4666 0.6480 0.0033 +14629TIP3 OH299278 5.390 9.058 11.742 -0.3244 0.5390 -0.0190 +14629TIP3 H199279 5.437 9.110 11.677 -2.5315 0.0593 -2.1427 +14629TIP3 H299280 5.354 9.122 11.803 -0.2008 1.2245 -0.6490 +14630TIP3 OH299281 2.163 8.246 13.476 0.5069 -0.3200 0.1244 +14630TIP3 H199282 2.119 8.221 13.395 2.1416 -0.6968 -0.6894 +14630TIP3 H299283 2.185 8.339 13.464 1.3098 -0.5347 -0.1640 +14631TIP3 OH299284 3.698 3.979 8.496 -0.3344 0.3500 -0.7048 +14631TIP3 H199285 3.715 3.934 8.413 -0.5049 -0.4571 -0.3053 +14631TIP3 H299286 3.604 3.999 8.494 -0.0263 1.8726 -1.4528 +14632TIP3 OH299287 10.249 3.983 9.526 0.1202 -0.1300 -0.0061 +14632TIP3 H199288 10.269 3.988 9.620 0.9407 0.5401 -0.2082 +14632TIP3 H299289 10.321 3.931 9.490 -0.2357 -0.4514 -0.2561 +14633TIP3 OH299290 1.329 3.373 12.810 0.2145 0.2239 0.2888 +14633TIP3 H199291 1.259 3.340 12.867 -0.1406 0.5722 0.0535 +14633TIP3 H299292 1.370 3.443 12.860 -0.2864 0.7284 0.0075 +14634TIP3 OH299293 6.647 1.025 9.755 0.5913 0.2365 0.2222 +14634TIP3 H199294 6.742 1.024 9.741 0.5363 0.5969 -0.1962 +14634TIP3 H299295 6.611 0.991 9.673 0.3078 1.3724 -0.1462 +14635TIP3 OH299296 6.135 5.950 8.415 0.0140 0.1443 -0.4354 +14635TIP3 H199297 6.198 5.916 8.479 -0.4070 -0.2396 -0.2087 +14635TIP3 H299298 6.051 5.946 8.462 -0.0795 1.2691 -0.5006 +14636TIP3 OH299299 8.165 6.788 16.036 0.2939 0.3830 0.2572 +14636TIP3 H199300 8.116 6.724 15.985 1.0697 -0.1022 0.1058 +14636TIP3 H299301 8.178 6.746 16.121 -1.7586 1.5294 1.2183 +14637TIP3 OH299302 7.307 4.425 10.047 -0.1092 0.5418 -0.2613 +14637TIP3 H199303 7.382 4.382 10.089 -0.0191 0.0624 -0.8845 +14637TIP3 H299304 7.232 4.402 10.102 -0.1549 -0.9179 -0.8770 +14638TIP3 OH299305 9.595 5.404 10.648 0.1219 -0.1800 -0.5620 +14638TIP3 H199306 9.690 5.413 10.654 -0.1234 2.0516 2.0536 +14638TIP3 H299307 9.568 5.368 10.732 -1.4477 0.7365 -0.6327 +14639TIP3 OH299308 9.372 5.774 11.837 -0.6839 0.4035 0.0741 +14639TIP3 H199309 9.392 5.857 11.793 0.6494 -1.0433 -2.2442 +14639TIP3 H299310 9.314 5.728 11.776 0.6248 -1.3816 0.1202 +14640TIP3 OH299311 0.269 7.910 14.505 0.0635 -0.1166 -0.1260 +14640TIP3 H199312 0.316 7.956 14.575 0.0713 0.1297 -0.2932 +14640TIP3 H299313 0.284 7.963 14.427 0.9058 -0.9271 -0.5401 +14641TIP3 OH299314 5.253 2.822 11.785 0.1446 -0.4088 -0.3867 +14641TIP3 H199315 5.309 2.899 11.775 -0.5732 0.2415 0.3511 +14641TIP3 H299316 5.164 2.858 11.788 -0.0592 -0.9239 2.9992 +14642TIP3 OH299317 11.612 0.460 12.630 -0.2146 0.3117 -0.0804 +14642TIP3 H199318 11.581 0.401 12.699 1.2971 -0.1059 0.2852 +14642TIP3 H299319 11.631 0.542 12.675 0.7774 0.0375 0.0375 +14643TIP3 OH299320 11.251 8.872 9.529 -0.4267 0.3277 -0.0539 +14643TIP3 H199321 11.188 8.802 9.545 0.7774 -0.8420 -0.2415 +14643TIP3 H299322 11.215 8.920 9.455 -0.3746 -1.2584 -1.1620 +14644TIP3 OH299323 5.680 5.755 12.308 -0.5325 -0.3033 -0.1737 +14644TIP3 H199324 5.629 5.790 12.381 0.2939 -0.7105 0.6301 +14644TIP3 H299325 5.736 5.688 12.349 -1.5488 -2.0741 -1.5257 +14645TIP3 OH299326 5.718 6.622 13.936 0.0188 -0.6750 0.2086 +14645TIP3 H199327 5.682 6.623 14.025 -1.3711 2.0985 -0.2471 +14645TIP3 H299328 5.798 6.673 13.942 0.3547 -1.1754 0.0103 +14646TIP3 OH299329 7.654 5.398 12.809 0.2308 0.4711 0.2756 +14646TIP3 H199330 7.663 5.320 12.755 0.5919 0.9147 -0.3064 +14646TIP3 H299331 7.566 5.390 12.847 0.9132 -1.1073 1.6586 +14647TIP3 OH299332 1.959 4.964 14.722 -0.0021 -0.2207 -0.0734 +14647TIP3 H199333 1.872 4.927 14.736 -0.5796 1.1017 0.0470 +14647TIP3 H299334 1.947 5.024 14.647 1.1487 -1.1033 -0.9909 +14648TIP3 OH299335 5.913 8.610 14.655 0.0234 0.3477 -0.4491 +14648TIP3 H199336 5.952 8.565 14.580 0.1270 -0.2885 -0.0213 +14648TIP3 H299337 5.923 8.703 14.635 0.9983 0.1953 -0.7437 +14649TIP3 OH299338 9.013 5.296 10.585 -0.1122 0.4341 -0.1563 +14649TIP3 H199339 9.071 5.229 10.547 -2.2968 -2.3816 1.1311 +14649TIP3 H299340 9.053 5.317 10.670 -0.0153 -0.1583 -0.0496 +14650TIP3 OH299341 8.420 1.583 9.036 0.5773 -0.4714 0.0770 +14650TIP3 H199342 8.489 1.567 9.100 2.9835 -0.6855 -2.4010 +14650TIP3 H299343 8.395 1.496 9.005 -1.5445 -0.4709 1.5343 +14651TIP3 OH299344 5.786 11.159 11.822 0.4469 0.6104 0.0813 +14651TIP3 H199345 5.769 11.155 11.916 -0.6651 -0.0915 -0.1340 +14651TIP3 H299346 5.768 11.071 11.790 -1.7291 1.4237 -1.1725 +14652TIP3 OH299347 7.791 5.462 8.869 0.4531 0.5977 0.1593 +14652TIP3 H199348 7.703 5.424 8.861 0.1610 1.3167 -0.1005 +14652TIP3 H299349 7.800 5.519 8.793 0.4022 2.0117 1.1806 +14653TIP3 OH299350 0.561 9.492 10.947 0.7793 -0.4676 -0.3050 +14653TIP3 H199351 0.487 9.553 10.943 1.2424 0.2252 1.1411 +14653TIP3 H299352 0.543 9.429 10.877 -1.0653 -0.2012 -0.1312 +14654TIP3 OH299353 11.423 5.106 14.275 0.8133 -0.4101 -0.3370 +14654TIP3 H199354 11.363 5.146 14.212 -2.7474 -1.4137 2.1170 +14654TIP3 H299355 11.432 5.172 14.345 3.1421 -0.0605 -0.8956 +14655TIP3 OH299356 8.696 8.197 16.234 0.3274 -0.1433 -0.2059 +14655TIP3 H199357 8.656 8.117 16.199 -0.5958 -0.8945 2.2948 +14655TIP3 H299358 8.727 8.171 16.321 1.8811 1.7320 -0.1447 +14656TIP3 OH299359 5.281 5.701 8.526 -0.2403 0.3313 -0.6479 +14656TIP3 H199360 5.373 5.727 8.532 -0.5329 1.5332 -0.9507 +14656TIP3 H299361 5.284 5.608 8.502 0.8956 0.3745 -0.7572 +14657TIP3 OH299362 6.961 11.314 15.343 -0.5960 -0.3047 0.6525 +14657TIP3 H199363 6.979 11.344 15.254 -0.1164 1.2590 1.2578 +14657TIP3 H299364 7.019 11.239 15.355 0.5671 0.5015 0.2166 +14658TIP3 OH299365 8.640 7.849 12.677 0.1195 -0.1679 0.4905 +14658TIP3 H199366 8.574 7.840 12.607 -1.1855 0.2397 1.6267 +14658TIP3 H299367 8.723 7.827 12.634 -0.5782 0.4929 -1.3002 +14659TIP3 OH299368 10.918 8.102 10.771 0.1381 0.8362 -0.2755 +14659TIP3 H199369 10.932 8.066 10.683 -1.1263 2.4619 -1.2072 +14659TIP3 H299370 10.862 8.037 10.814 -0.5298 0.7518 -1.2347 +14660TIP3 OH299371 7.646 9.556 10.363 0.2898 0.0305 -0.0519 +14660TIP3 H199372 7.684 9.644 10.359 1.1230 -0.3063 0.2143 +14660TIP3 H299373 7.718 9.500 10.393 -0.6767 -0.4577 1.5304 +14661TIP3 OH299374 1.305 6.765 9.699 0.2973 -0.5659 0.5268 +14661TIP3 H199375 1.389 6.728 9.727 0.4838 -0.5992 -0.0534 +14661TIP3 H299376 1.285 6.718 9.618 -0.0315 -0.1902 0.3904 +14662TIP3 OH299377 10.961 0.855 11.185 0.4352 0.3355 -0.5400 +14662TIP3 H199378 10.950 0.872 11.279 -0.0371 1.4197 -0.7720 +14662TIP3 H299379 11.000 0.768 11.181 2.0243 0.9371 0.7290 +14663TIP3 OH299380 2.851 10.857 9.306 -0.5161 0.1523 0.2969 +14663TIP3 H199381 2.832 10.944 9.269 0.0330 0.3229 0.4101 +14663TIP3 H299382 2.861 10.873 9.400 -2.0650 -0.3028 0.5720 +14664TIP3 OH299383 0.756 7.595 10.516 0.0868 -0.4165 -0.1192 +14664TIP3 H199384 0.793 7.578 10.603 -0.3209 -0.7255 -0.0006 +14664TIP3 H299385 0.668 7.630 10.534 0.4197 0.5985 -0.3864 +14665TIP3 OH299386 0.782 1.431 8.574 0.1445 0.0082 0.0878 +14665TIP3 H199387 0.727 1.508 8.588 -0.4639 0.5780 -3.9463 +14665TIP3 H299388 0.872 1.464 8.581 -0.0944 1.3780 -2.0507 +14666TIP3 OH299389 8.929 3.309 14.598 -0.5709 -0.2578 -0.1413 +14666TIP3 H199390 8.879 3.288 14.519 0.8584 -1.5539 -0.7512 +14666TIP3 H299391 8.997 3.369 14.567 0.7897 -1.7783 -0.1944 +14667TIP3 OH299392 9.339 3.822 15.187 0.3217 0.2504 -0.5343 +14667TIP3 H199393 9.342 3.885 15.116 -0.9058 0.0126 -0.8200 +14667TIP3 H299394 9.249 3.788 15.185 0.5253 -0.3950 0.5671 +14668TIP3 OH299395 10.426 4.661 13.327 -0.4391 -0.1660 -0.4821 +14668TIP3 H199396 10.458 4.573 13.305 -0.0596 0.1019 -1.0173 +14668TIP3 H299397 10.491 4.720 13.289 -1.2473 0.3698 -1.0470 +14669TIP3 OH299398 8.896 6.850 12.395 -0.5183 0.0237 0.2793 +14669TIP3 H199399 8.832 6.796 12.442 -0.8211 -0.1902 -0.3717 +14669TIP3 H299400 8.852 6.933 12.381 -0.4811 0.0389 0.2527 +14670TIP3 OH299401 5.392 10.258 15.309 -0.3094 0.1822 -0.0285 +14670TIP3 H199402 5.398 10.324 15.240 2.0868 -0.5120 -0.5679 +14670TIP3 H299403 5.374 10.309 15.388 -0.7220 1.2392 -0.7745 +14671TIP3 OH299404 1.894 0.624 13.063 -0.0973 -0.1067 -0.0291 +14671TIP3 H199405 1.930 0.704 13.025 -0.5989 -0.0819 -0.4717 +14671TIP3 H299406 1.905 0.634 13.157 0.8974 -0.0366 -0.1474 +14672TIP3 OH299407 11.437 0.397 7.950 0.2112 -0.6108 -0.2230 +14672TIP3 H199408 11.381 0.400 8.027 0.7894 -1.7804 0.2675 +14672TIP3 H299409 11.523 0.427 7.980 -0.0400 0.8729 -0.8980 +14673TIP3 OH299410 3.624 7.768 7.430 0.0842 -0.4035 0.5983 +14673TIP3 H199411 3.531 7.753 7.411 0.0084 -0.8303 1.2840 +14673TIP3 H299412 3.659 7.681 7.448 0.9762 -0.4605 -1.1576 +14674TIP3 OH299413 4.683 9.624 8.805 -0.5267 0.0136 -0.5850 +14674TIP3 H199414 4.672 9.685 8.733 -1.0433 0.5260 -0.0791 +14674TIP3 H299415 4.771 9.586 8.792 -0.0437 1.1373 -0.6857 +14675TIP3 OH299416 11.108 1.295 8.485 -0.0790 -0.1793 0.2784 +14675TIP3 H199417 11.068 1.213 8.456 -1.4546 0.3013 0.7585 +14675TIP3 H299418 11.191 1.268 8.525 0.1668 -1.1837 -0.8375 +14676TIP3 OH299419 2.898 10.838 10.964 0.2459 0.0469 -0.3701 +14676TIP3 H199420 2.875 10.766 10.904 -3.0348 -0.1957 0.9917 +14676TIP3 H299421 2.907 10.914 10.907 -0.2308 -0.6850 -1.4633 +14677TIP3 OH299422 11.078 3.654 10.774 0.2218 0.6179 -0.2405 +14677TIP3 H199423 10.998 3.645 10.722 1.4279 -0.7094 -1.9712 +14677TIP3 H299424 11.061 3.603 10.853 0.2878 -2.0346 -1.8181 +14678TIP3 OH299425 9.946 3.958 13.596 0.2598 -0.3115 -0.1291 +14678TIP3 H199426 9.904 4.020 13.536 1.3035 -0.2228 -0.8082 +14678TIP3 H299427 10.005 3.907 13.540 -2.1063 -3.4886 -0.0366 +14679TIP3 OH299428 9.387 2.872 10.327 -0.0808 -0.0612 -0.3382 +14679TIP3 H199429 9.374 2.784 10.364 -0.0225 1.1406 2.8039 +14679TIP3 H299430 9.299 2.905 10.311 -0.1091 -0.4940 -1.1557 +14680TIP3 OH299431 2.510 10.159 20.231 -0.7133 0.9042 -0.1144 +14680TIP3 H199432 2.556 10.086 20.272 0.4450 1.9445 0.4839 +14680TIP3 H299433 2.566 10.185 20.158 -1.6601 0.5229 -1.0137 +14681TIP3 OH299434 0.046 9.197 12.936 0.6789 -0.2339 0.2317 +14681TIP3 H199435 0.019 9.189 13.027 1.5225 0.8793 0.6063 +14681TIP3 H299436 0.094 9.280 12.932 -1.1508 0.8631 -1.6764 +14682TIP3 OH299437 8.200 2.379 11.846 -0.0553 -0.1746 0.1464 +14682TIP3 H199438 8.147 2.458 11.850 1.1076 0.6852 -0.4503 +14682TIP3 H299439 8.272 2.396 11.907 0.0443 -0.8962 0.2316 +14683TIP3 OH299440 1.843 8.949 8.056 -0.0920 0.1139 0.9335 +14683TIP3 H199441 1.781 8.967 8.127 0.6916 0.2469 1.5946 +14683TIP3 H299442 1.839 8.854 8.044 -1.4766 0.2582 -0.0218 +14684TIP3 OH299443 1.212 3.084 10.933 -0.0859 -0.5049 -0.1152 +14684TIP3 H199444 1.171 3.150 10.988 -1.3293 -0.4110 -1.1085 +14684TIP3 H299445 1.152 3.074 10.859 1.1152 -1.2333 -1.0248 +14685TIP3 OH299446 1.138 4.805 13.668 0.1223 -0.6908 -0.5041 +14685TIP3 H199447 1.177 4.873 13.613 -0.8162 1.3747 1.2193 +14685TIP3 H299448 1.191 4.804 13.748 -1.1409 -0.3613 0.3943 +14686TIP3 OH299449 3.137 9.289 13.985 -0.0603 0.4089 0.0572 +14686TIP3 H199450 3.120 9.332 14.068 1.2588 -0.6655 0.9290 +14686TIP3 H299451 3.166 9.201 14.009 1.6974 0.5164 -1.4503 +14687TIP3 OH299452 6.796 11.181 9.187 0.6001 -0.9902 -0.2069 +14687TIP3 H199453 6.713 11.173 9.140 0.5404 -1.9275 0.0402 +14687TIP3 H299454 6.843 11.251 9.141 -0.2183 -0.6135 -0.4994 +14688TIP3 OH299455 11.204 8.781 8.826 0.1038 -0.1649 -0.6030 +14688TIP3 H199456 11.264 8.770 8.752 -2.0940 0.1827 -2.5198 +14688TIP3 H299457 11.138 8.714 8.814 -2.0021 1.8139 -0.7374 +14689TIP3 OH299458 5.253 0.122 8.459 0.0590 -0.0741 -0.3439 +14689TIP3 H199459 5.340 0.128 8.496 1.2682 -1.3052 -2.7153 +14689TIP3 H299460 5.232 0.211 8.430 1.7932 -0.2326 -2.2677 +14690TIP3 OH299461 5.054 9.977 13.158 -0.1950 -0.3398 0.3162 +14690TIP3 H199462 5.073 9.964 13.065 0.9076 0.1182 0.4515 +14690TIP3 H299463 5.001 10.056 13.161 -0.7874 -0.7243 0.0318 +14691TIP3 OH299464 4.829 0.555 15.918 -0.1377 0.6503 0.7456 +14691TIP3 H199465 4.914 0.547 15.874 -1.2179 -1.1260 -1.2200 +14691TIP3 H299466 4.827 0.645 15.950 1.0321 1.9337 -2.3795 +14692TIP3 OH299467 2.573 3.477 7.682 -0.6898 -0.1482 0.1179 +14692TIP3 H199468 2.610 3.563 7.665 -1.1400 0.3674 1.5944 +14692TIP3 H299469 2.599 3.424 7.607 2.1762 0.4536 0.5963 +14693TIP3 OH299470 11.548 10.309 10.028 0.4375 0.2777 -0.1908 +14693TIP3 H199471 11.492 10.245 9.983 1.6782 1.3420 -3.5784 +14693TIP3 H299472 11.604 10.255 10.084 -2.0761 -1.0254 1.2772 +14694TIP3 OH299473 8.023 7.106 11.554 0.6477 0.4258 -0.3094 +14694TIP3 H199474 7.949 7.165 11.571 0.3444 -0.4703 1.7922 +14694TIP3 H299475 8.089 7.162 11.513 -0.1240 1.9313 0.4005 +14695TIP3 OH299476 9.364 3.596 11.221 -0.4381 -0.7182 0.1534 +14695TIP3 H199477 9.344 3.506 11.194 1.3807 -1.0253 -0.3188 +14695TIP3 H299478 9.441 3.587 11.277 0.6936 0.6714 -1.1191 +14696TIP3 OH299479 8.555 1.569 11.994 -0.0900 1.0112 0.2551 +14696TIP3 H199480 8.496 1.637 12.027 -3.5342 -1.8994 0.6708 +14696TIP3 H299481 8.534 1.563 11.901 -0.8543 -0.3427 0.4935 +14697TIP3 OH299482 11.635 2.819 14.150 -0.4839 0.2915 0.3821 +14697TIP3 H199483 11.649 2.906 14.186 1.8549 -0.2278 0.9015 +14697TIP3 H299484 11.704 2.765 14.189 0.1443 -1.0679 -2.3162 +14698TIP3 OH299485 9.523 10.407 15.768 0.1616 0.2505 -0.1566 +14698TIP3 H199486 9.491 10.468 15.834 2.0013 0.4189 0.6580 +14698TIP3 H299487 9.538 10.461 15.691 -0.0117 0.4767 -0.0327 +14699TIP3 OH299488 8.626 3.080 11.455 -0.2466 -0.2639 -0.3142 +14699TIP3 H199489 8.559 3.045 11.514 0.4205 0.5628 0.9697 +14699TIP3 H299490 8.708 3.047 11.490 0.0791 -0.8466 -1.5798 +14700TIP3 OH299491 9.275 9.872 14.477 0.6318 -0.2914 0.2484 +14700TIP3 H199492 9.311 9.950 14.519 -1.1830 0.5874 0.3125 +14700TIP3 H299493 9.341 9.804 14.488 2.4143 1.3186 -0.1031 +14701TIP3 OH299494 0.783 6.456 8.611 -0.0370 0.4232 -0.2430 +14701TIP3 H199495 0.861 6.405 8.591 0.2728 0.2118 1.4171 +14701TIP3 H299496 0.816 6.539 8.645 -0.5469 1.0481 -1.2082 +14702TIP3 OH299497 8.788 1.282 9.925 -0.0456 -0.1872 0.5824 +14702TIP3 H199498 8.702 1.281 9.967 -0.1617 1.3162 0.4609 +14702TIP3 H299499 8.794 1.370 9.886 1.6333 -0.1751 0.7908 +14703TIP3 OH299500 11.469 4.759 11.622 -0.0967 -1.0559 -0.4669 +14703TIP3 H199501 11.446 4.767 11.529 2.5576 -0.0790 -1.1248 +14703TIP3 H299502 11.418 4.828 11.665 0.7901 0.4501 -1.6974 +14704TIP3 OH299503 8.786 10.430 12.600 0.0508 0.2951 -0.3338 +14704TIP3 H199504 8.801 10.510 12.550 -0.1928 -0.0690 -1.0082 +14704TIP3 H299505 8.846 10.435 12.674 0.4500 0.8257 -0.6912 +14705TIP3 OH299506 8.735 9.328 13.149 -0.3187 0.2730 -0.5207 +14705TIP3 H199507 8.768 9.243 13.122 -3.8173 -1.0672 -1.0884 +14705TIP3 H299508 8.732 9.324 13.244 -0.1882 -0.1014 -0.5317 +14706TIP3 OH299509 2.121 1.340 8.850 0.1235 0.4403 -0.1364 +14706TIP3 H199510 2.181 1.343 8.776 0.7834 0.5590 0.3920 +14706TIP3 H299511 2.048 1.395 8.824 0.2479 0.3122 -0.7816 +14707TIP3 OH299512 6.839 5.061 13.410 -0.5733 0.4186 -0.2034 +14707TIP3 H199513 6.877 5.127 13.468 0.7128 1.1529 -1.7657 +14707TIP3 H299514 6.748 5.086 13.400 -0.3406 1.3940 0.0249 +14708TIP3 OH299515 1.420 2.913 8.102 0.4532 -0.0101 0.1204 +14708TIP3 H199516 1.489 2.847 8.106 0.2879 -0.1498 0.7006 +14708TIP3 H299517 1.466 2.997 8.115 0.6770 0.0035 -0.7234 +14709TIP3 OH299518 11.249 5.052 13.208 0.3162 -0.0293 0.3833 +14709TIP3 H199519 11.342 5.064 13.228 0.4429 0.4910 -0.4670 +14709TIP3 H299520 11.245 5.050 13.112 -0.6498 0.7890 0.3866 +14710TIP3 OH299521 1.363 6.716 11.965 -0.3746 -0.2177 -0.0727 +14710TIP3 H199522 1.344 6.635 12.013 -1.7261 -1.3447 -2.3080 +14710TIP3 H299523 1.402 6.685 11.882 -0.7334 1.4175 -0.8878 +14711TIP3 OH299524 9.195 11.664 15.000 -0.4811 -0.1167 0.5153 +14711TIP3 H199525 9.195 11.578 15.041 -2.1853 -1.0379 -1.2413 +14711TIP3 H299526 9.126 11.659 14.934 0.6079 1.9941 -0.9147 +14712TIP3 OH299527 5.748 11.024 8.471 -0.1181 0.3718 -0.2929 +14712TIP3 H199528 5.811 11.085 8.509 -0.0687 -0.1140 0.4268 +14712TIP3 H299529 5.780 11.008 8.382 -0.5384 1.9436 -0.7443 +14713TIP3 OH299530 10.507 5.828 14.176 -0.1285 -0.0516 -0.4583 +14713TIP3 H199531 10.596 5.812 14.143 -0.0379 -0.4189 -0.0411 +14713TIP3 H299532 10.450 5.777 14.118 0.1609 -2.0601 0.9250 +14714TIP3 OH299533 1.525 8.834 8.405 -0.2241 0.6846 0.0392 +14714TIP3 H199534 1.492 8.749 8.376 0.8039 -0.1768 1.2763 +14714TIP3 H299535 1.463 8.897 8.368 -1.3582 -0.6336 -0.4158 +14715TIP3 OH299536 0.073 7.578 12.431 0.5189 -0.0433 0.2454 +14715TIP3 H199537 0.019 7.590 12.354 1.9019 0.9506 -0.6156 +14715TIP3 H299538 0.123 7.499 12.413 -0.6940 -1.0438 1.1025 +14716TIP3 OH299539 2.776 10.023 14.670 -0.0399 -0.6651 -0.0376 +14716TIP3 H199540 2.795 10.004 14.578 -0.2045 0.2682 -0.2785 +14716TIP3 H299541 2.686 9.994 14.683 -0.1291 -0.5006 -0.2691 +14717TIP3 OH299542 11.123 7.804 14.543 -0.2633 0.2138 -0.1492 +14717TIP3 H199543 11.049 7.779 14.599 0.7975 -0.6392 0.9346 +14717TIP3 H299544 11.195 7.748 14.573 1.3091 2.2278 0.0030 +14718TIP3 OH299545 9.738 2.852 13.236 0.0822 0.5657 0.1240 +14718TIP3 H199546 9.767 2.864 13.146 1.0372 -0.4569 0.2739 +14718TIP3 H299547 9.660 2.907 13.244 -0.1499 0.4910 -1.3843 +14719TIP3 OH299548 -0.015 11.034 7.862 -0.4107 -0.1657 -0.1723 +14719TIP3 H199549 0.039 11.111 7.846 0.2098 -0.5868 -0.1643 +14719TIP3 H299550 0.039 10.960 7.833 0.6376 -0.9635 3.2983 +14720TIP3 OH299551 2.563 10.410 10.882 -0.1456 -0.1292 -0.1289 +14720TIP3 H199552 2.530 10.364 10.959 -2.2025 -1.0682 -1.4821 +14720TIP3 H299553 2.486 10.453 10.845 0.7564 0.2125 -1.7110 +14721TIP3 OH299554 4.504 4.249 10.026 0.4793 -0.7013 -0.2111 +14721TIP3 H199555 4.409 4.242 10.039 0.1855 -0.6467 -2.1512 +14721TIP3 H299556 4.541 4.225 10.111 -1.2779 -0.1926 0.7448 +14722TIP3 OH299557 2.677 1.150 15.010 -0.3056 0.0386 -0.1671 +14722TIP3 H199558 2.613 1.081 15.029 0.4933 -0.6580 0.0358 +14722TIP3 H299559 2.628 1.231 15.023 -0.9944 -0.4742 0.5970 +14723TIP3 OH299560 5.208 2.052 9.391 -0.1498 0.9433 -0.3748 +14723TIP3 H199561 5.174 2.012 9.311 -1.2066 -0.5828 0.7709 +14723TIP3 H299562 5.303 2.056 9.377 -0.1795 -0.4793 -1.2102 +14724TIP3 OH299563 3.447 0.937 10.621 -0.6301 -0.1691 0.4386 +14724TIP3 H199564 3.368 0.985 10.647 -0.9532 -0.5163 0.0978 +14724TIP3 H299565 3.492 0.920 10.704 -1.2222 -0.5067 0.6957 +14725TIP3 OH299566 9.634 1.723 12.707 -0.0902 0.5828 -0.1138 +14725TIP3 H199567 9.576 1.789 12.745 -2.5753 -0.5956 -1.6720 +14725TIP3 H299568 9.607 1.717 12.615 2.2340 -0.3693 -0.8139 +14726TIP3 OH299569 3.020 10.185 11.602 -0.3664 -0.2229 -0.3042 +14726TIP3 H199570 2.964 10.262 11.592 -0.2998 -0.3424 -1.8525 +14726TIP3 H299571 2.973 10.115 11.557 -0.0651 -0.9091 0.4286 +14727TIP3 OH299572 9.946 8.487 15.508 0.1036 0.4050 0.3406 +14727TIP3 H199573 9.912 8.576 15.498 -0.5034 0.2323 0.7651 +14727TIP3 H299574 9.908 8.456 15.590 -0.8352 -0.7352 -0.4846 +14728TIP3 OH299575 2.132 6.606 8.008 0.0614 0.8345 0.1783 +14728TIP3 H199576 2.167 6.690 7.979 3.0775 -0.0345 0.8760 +14728TIP3 H299577 2.122 6.615 8.102 0.0489 0.5332 0.2088 +14729TIP3 OH299578 2.747 7.704 9.422 0.4740 -0.0052 -0.3966 +14729TIP3 H199579 2.769 7.613 9.444 -0.4932 -0.2443 -0.4028 +14729TIP3 H299580 2.708 7.699 9.335 0.4201 0.4236 -0.3984 +14730TIP3 OH299581 1.098 0.198 8.412 0.0565 0.2960 -0.4201 +14730TIP3 H199582 1.092 0.106 8.439 0.9369 0.7578 1.5304 +14730TIP3 H299583 1.113 0.194 8.318 -1.5235 -1.4936 -0.6609 +14731TIP3 OH299584 7.730 4.141 13.331 -0.7269 -0.2589 0.8055 +14731TIP3 H199585 7.739 4.156 13.425 -0.5310 -0.3149 0.7963 +14731TIP3 H299586 7.820 4.133 13.299 -0.7566 0.7281 0.4547 +14732TIP3 OH299587 1.436 7.532 9.374 1.2634 -0.2622 0.4078 +14732TIP3 H199588 1.409 7.474 9.445 1.2084 -0.1393 0.4868 +14732TIP3 H299589 1.428 7.620 9.410 -1.0854 -0.0384 -0.5137 +14733TIP3 OH299590 3.922 11.369 9.959 0.4528 -0.6117 -0.2522 +14733TIP3 H199591 3.912 11.345 10.051 1.3198 0.5047 0.1483 +14733TIP3 H299592 4.013 11.399 9.951 0.1411 0.1318 -1.2749 +14734TIP3 OH299593 8.476 3.141 10.452 -0.2977 0.0948 0.2140 +14734TIP3 H199594 8.484 3.092 10.534 0.7428 -0.5146 -0.2469 +14734TIP3 H299595 8.381 3.146 10.437 -0.5196 0.3477 1.5181 +14735TIP3 OH299596 8.010 9.241 16.145 0.1732 0.4070 -0.5233 +14735TIP3 H199597 8.082 9.277 16.093 0.1751 1.2261 0.0220 +14735TIP3 H299598 8.051 9.175 16.201 0.3737 0.3746 -0.7090 +14736TIP3 OH299599 11.518 5.204 13.468 0.1664 -0.4212 0.2328 +14736TIP3 H199600 11.509 5.250 13.385 1.6933 0.5190 0.5437 +14736TIP3 H299601 11.487 5.266 13.533 0.4914 -0.5339 0.4986 +14737TIP3 OH299602 6.006 2.063 14.706 0.2119 -0.1470 0.1495 +14737TIP3 H199603 6.033 1.978 14.739 1.2437 -0.2904 -0.9709 +14737TIP3 H299604 5.914 2.052 14.683 0.2047 -0.8167 0.4808 +14738TIP3 OH299605 6.752 1.524 9.880 -0.2388 -0.6631 -0.0748 +14738TIP3 H199606 6.698 1.491 9.809 -1.3323 -0.5385 0.6700 +14738TIP3 H299607 6.808 1.450 9.904 0.1529 -0.7016 -1.0481 +14739TIP3 OH299608 2.332 1.480 12.598 0.1117 -0.3065 -0.0957 +14739TIP3 H199609 2.294 1.477 12.510 -0.8791 -3.5373 0.3203 +14739TIP3 H299610 2.263 1.519 12.652 0.4983 1.1346 -0.5836 +14740TIP3 OH299611 11.192 6.933 12.499 -0.2607 0.1668 0.5969 +14740TIP3 H199612 11.222 6.960 12.585 0.9444 0.9040 -0.0273 +14740TIP3 H299613 11.233 6.847 12.485 1.5544 1.1182 -0.2045 +14741TIP3 OH299614 4.755 10.913 8.064 0.3672 0.4812 0.0715 +14741TIP3 H199615 4.737 10.868 7.981 0.1755 -0.5975 0.6768 +14741TIP3 H299616 4.683 10.975 8.073 -0.5033 -0.5150 0.1832 +14742TIP3 OH299617 9.558 6.845 11.506 0.0371 0.1699 0.3819 +14742TIP3 H199618 9.640 6.890 11.528 0.4662 -1.0921 1.4241 +14742TIP3 H299619 9.579 6.752 11.514 -1.2175 -0.1984 -0.4113 +14743TIP3 OH299620 11.069 7.987 14.995 -0.3331 0.3331 -0.5299 +14743TIP3 H199621 11.098 8.073 14.965 -3.1519 1.7180 0.3437 +14743TIP3 H299622 10.992 7.968 14.942 -1.1648 -0.5033 0.8963 +14744TIP3 OH299623 10.184 1.816 11.705 0.4046 -0.0832 -0.2009 +14744TIP3 H199624 10.257 1.811 11.643 1.0160 -2.9835 0.6261 +14744TIP3 H299625 10.221 1.857 11.783 0.3948 0.9179 -0.7071 +14745TIP3 OH299626 8.679 1.424 10.824 -0.0240 0.1189 0.1231 +14745TIP3 H199627 8.684 1.328 10.822 1.3838 0.1953 -1.3261 +14745TIP3 H299628 8.756 1.451 10.873 0.0959 0.5257 -0.2835 +14746TIP3 OH299629 8.669 7.363 11.360 0.0500 -0.2700 -0.4133 +14746TIP3 H199630 8.625 7.317 11.289 0.0262 -0.4926 -0.2560 +14746TIP3 H299631 8.747 7.310 11.378 -1.1423 -1.5780 1.3350 +14747TIP3 OH299632 3.387 4.849 13.653 0.0509 -0.6773 0.4620 +14747TIP3 H199633 3.432 4.864 13.570 2.2899 -2.6151 1.2168 +14747TIP3 H299634 3.404 4.929 13.704 -1.4687 0.5942 -0.9018 +14748TIP3 OH299635 9.688 9.022 13.375 0.0497 -0.2027 0.2417 +14748TIP3 H199636 9.653 9.081 13.441 2.1252 0.1269 1.1075 +14748TIP3 H299637 9.762 9.069 13.337 0.3655 -1.3569 -0.6398 +14749TIP3 OH299638 0.349 10.353 12.922 -0.4394 -0.6350 -0.0701 +14749TIP3 H199639 0.347 10.349 13.018 1.2577 -1.3585 -0.0299 +14749TIP3 H299640 0.326 10.264 12.894 -0.7675 -0.4692 -0.3385 +14750TIP3 OH299641 9.512 9.087 14.069 0.3830 0.4305 -0.4091 +14750TIP3 H199642 9.529 9.174 14.105 4.3456 -0.8472 1.4482 +14750TIP3 H299643 9.572 9.080 13.995 0.7879 -0.9841 0.0235 +14751TIP3 OH299644 6.655 11.516 15.771 -0.0533 0.2079 -0.5315 +14751TIP3 H199645 6.609 11.462 15.706 -0.6030 0.5770 -0.4529 +14751TIP3 H299646 6.626 11.481 15.855 -1.1311 1.2058 -0.4689 +14752TIP3 OH299647 7.368 1.965 16.803 0.3244 -0.1979 0.4831 +14752TIP3 H199648 7.415 1.998 16.727 -0.7714 0.0408 -0.0976 +14752TIP3 H299649 7.436 1.923 16.856 0.8769 -1.8282 -1.4052 +14753TIP3 OH299650 10.021 8.566 11.331 0.2169 -0.8125 -0.5565 +14753TIP3 H199651 10.100 8.520 11.359 -1.0984 -1.9630 1.4795 +14753TIP3 H299652 10.041 8.658 11.346 1.4254 -1.0257 -0.7461 +14754TIP3 OH299653 10.444 6.235 15.044 -0.3526 -0.3182 0.3064 +14754TIP3 H199654 10.368 6.289 15.021 0.3000 0.5164 0.0432 +14754TIP3 H299655 10.504 6.246 14.970 -0.1142 -1.2545 0.3450 +14755TIP3 OH299656 7.103 0.691 8.412 -0.3338 -0.6763 0.0372 +14755TIP3 H199657 7.028 0.747 8.430 -0.6894 -1.6623 1.7476 +14755TIP3 H299658 7.179 0.743 8.440 -0.6194 -0.8432 1.1264 +14756TIP3 OH299659 11.627 6.986 9.835 0.2900 0.3719 0.0217 +14756TIP3 H199660 11.587 6.917 9.783 -1.2192 1.0694 0.2209 +14756TIP3 H299661 11.665 7.046 9.770 0.4060 0.0697 -0.1923 +14757TIP3 OH299662 1.623 8.093 13.926 -0.1420 -0.2097 -0.1131 +14757TIP3 H199663 1.704 8.141 13.940 1.0494 -2.1120 -0.2030 +14757TIP3 H299664 1.609 8.095 13.831 0.7179 -1.2465 -0.2831 +14758TIP3 OH299665 5.805 7.437 10.776 -0.1974 -0.0925 -0.1711 +14758TIP3 H199666 5.806 7.342 10.773 0.7864 -0.1100 0.2488 +14758TIP3 H299667 5.859 7.460 10.852 2.0356 0.8229 -1.9217 +14759TIP3 OH299668 5.572 0.382 8.705 0.2904 0.3152 -0.4663 +14759TIP3 H199669 5.531 0.396 8.790 -0.5540 -1.1069 -0.6131 +14759TIP3 H299670 5.520 0.436 8.645 0.4108 0.7170 -0.2157 +14760TIP3 OH299671 7.643 10.861 8.578 0.5525 0.5374 0.1464 +14760TIP3 H199672 7.647 10.847 8.483 1.4699 0.1458 0.2303 +14760TIP3 H299673 7.663 10.775 8.615 -1.2040 0.3415 0.7100 +14761TIP3 OH299674 2.472 1.245 9.343 -0.4599 0.1269 0.2181 +14761TIP3 H199675 2.526 1.206 9.412 -0.7878 0.6047 0.7545 +14761TIP3 H299676 2.535 1.287 9.284 -0.2332 0.6678 0.8287 +14762TIP3 OH299677 7.446 2.267 7.822 -0.4377 0.1233 0.4163 +14762TIP3 H199678 7.483 2.240 7.737 1.0088 0.9632 0.7420 +14762TIP3 H299679 7.507 2.334 7.854 -2.3722 1.7192 0.9357 +14763TIP3 OH299680 4.080 2.511 11.523 0.0696 -0.9004 -0.0289 +14763TIP3 H199681 4.008 2.463 11.481 0.2715 -2.3601 1.1904 +14763TIP3 H299682 4.039 2.590 11.557 -0.6407 -0.9783 -0.6736 +14764TIP3 OH299683 2.522 9.857 9.600 0.4874 -0.2321 0.4080 +14764TIP3 H199684 2.466 9.862 9.522 0.2168 -0.6230 0.5725 +14764TIP3 H299685 2.567 9.941 9.603 -0.8509 0.4933 0.8405 +14765TIP3 OH299686 8.850 8.878 13.732 0.3169 -0.2608 0.5967 +14765TIP3 H199687 8.841 8.782 13.738 -0.1969 -0.1955 0.9139 +14765TIP3 H299688 8.779 8.905 13.674 -0.2862 0.0485 1.4626 +14766TIP3 OH299689 11.071 1.746 11.490 -0.3245 0.0817 -0.0232 +14766TIP3 H199690 11.155 1.735 11.536 -1.1769 -0.4264 1.4620 +14766TIP3 H299691 11.069 1.674 11.427 0.4061 0.1737 -0.1659 +14767TIP3 OH299692 2.359 4.596 14.730 -0.0711 0.0002 -0.0473 +14767TIP3 H199693 2.347 4.518 14.676 -0.3565 1.0580 -1.5916 +14767TIP3 H299694 2.283 4.650 14.710 0.8223 1.2733 -0.1200 +14768TIP3 OH299695 9.971 0.216 14.270 -0.8269 0.6166 -0.9448 +14768TIP3 H199696 10.032 0.262 14.213 0.1874 -0.1855 -0.5280 +14768TIP3 H299697 9.938 0.143 14.216 -0.5643 0.3975 -0.8122 +14769TIP3 OH299698 1.065 8.482 10.965 0.1600 0.9859 -0.4216 +14769TIP3 H199699 1.042 8.396 10.998 0.7306 1.2908 0.8533 +14769TIP3 H299700 1.011 8.543 11.015 0.3111 1.4137 -0.7665 +14770TIP3 OH299701 10.763 9.570 11.867 -0.0088 -0.0130 -0.3187 +14770TIP3 H199702 10.832 9.630 11.838 -0.2094 0.6898 0.6278 +14770TIP3 H299703 10.707 9.622 11.924 -0.2992 -1.0530 0.3811 +14771TIP3 OH299704 2.964 4.989 13.094 0.1711 0.4493 -0.5742 +14771TIP3 H199705 3.008 5.067 13.127 0.1455 0.4419 -0.5224 +14771TIP3 H299706 3.010 4.968 13.013 1.1406 -0.3259 0.1460 +14772TIP3 OH299707 4.201 10.059 12.782 0.2139 0.1223 0.2702 +14772TIP3 H199708 4.278 10.090 12.830 1.8411 -0.2212 -1.9644 +14772TIP3 H299709 4.153 10.139 12.760 -0.0757 0.3490 1.6341 +14773TIP3 OH299710 2.689 2.244 14.897 -0.0771 0.2394 -0.2298 +14773TIP3 H199711 2.596 2.237 14.917 -0.1945 -0.2514 -0.9059 +14773TIP3 H299712 2.733 2.215 14.977 -0.5065 0.2354 0.0061 +14774TIP3 OH299713 5.306 4.097 10.810 0.3033 0.3126 -0.2675 +14774TIP3 H199714 5.383 4.153 10.823 0.4389 0.4814 -1.5841 +14774TIP3 H299715 5.336 4.030 10.748 -0.1560 -0.6139 0.4830 +14775TIP3 OH299716 0.905 9.986 14.740 0.1809 0.6465 0.1804 +14775TIP3 H199717 0.869 10.049 14.803 -0.2808 2.0924 -1.4335 +14775TIP3 H299718 0.828 9.942 14.704 0.2990 1.0204 -0.5436 +14776TIP3 OH299719 2.354 4.896 9.717 -0.2336 -0.0806 0.1830 +14776TIP3 H199720 2.408 4.829 9.676 0.4114 0.8562 -0.5443 +14776TIP3 H299721 2.267 4.883 9.680 -0.1895 -0.7262 0.3044 +14777TIP3 OH299722 6.942 6.321 8.753 0.2075 -0.2918 0.0482 +14777TIP3 H199723 6.899 6.287 8.674 0.2116 -0.7251 0.2297 +14777TIP3 H299724 7.036 6.315 8.733 0.2027 -0.1608 -0.0130 +14778TIP3 OH299725 2.480 9.488 13.925 -0.4777 0.0559 0.1543 +14778TIP3 H199726 2.510 9.509 13.837 0.7231 2.4683 1.0509 +14778TIP3 H299727 2.531 9.411 13.951 0.4931 0.4374 -0.5891 +14779TIP3 OH299728 4.827 6.738 15.007 0.3108 -0.4284 1.2577 +14779TIP3 H199729 4.772 6.661 15.017 0.3275 -0.6196 0.0477 +14779TIP3 H299730 4.891 6.731 15.078 0.1177 -1.3592 1.3529 +14780TIP3 OH299731 8.123 3.124 7.882 -0.2548 -0.5880 -0.2003 +14780TIP3 H199732 8.064 3.161 7.816 0.2201 -0.2387 -0.4280 +14780TIP3 H299733 8.073 3.127 7.964 -0.6261 -0.4799 -0.4306 +14781TIP3 OH299734 6.080 3.835 15.974 -0.1063 -0.6751 -0.2765 +14781TIP3 H199735 6.093 3.776 15.900 -0.9752 -1.5230 0.2251 +14781TIP3 H299736 5.990 3.866 15.964 -0.2293 -0.8050 0.4399 +14782TIP3 OH299737 8.849 9.235 9.441 0.0434 0.7533 -0.5584 +14782TIP3 H199738 8.857 9.240 9.536 -2.4510 -0.2538 -0.2159 +14782TIP3 H299739 8.830 9.143 9.423 -1.5427 1.2646 -1.7692 +14783TIP3 OH299740 0.825 4.502 10.857 0.3216 -0.0803 -0.2195 +14783TIP3 H199741 0.781 4.585 10.877 0.9608 0.5284 -1.2095 +14783TIP3 H299742 0.901 4.501 10.916 -0.2490 -0.4647 0.5165 +14784TIP3 OH299743 0.470 2.566 14.616 0.4706 -0.2361 -0.2112 +14784TIP3 H199744 0.485 2.474 14.594 -2.7323 -0.8780 -0.2795 +14784TIP3 H299745 0.424 2.564 14.700 -0.4536 1.1907 -0.6323 +14785TIP3 OH299746 11.346 4.656 8.047 0.4232 0.3541 0.6435 +14785TIP3 H199747 11.410 4.728 8.051 -0.2582 0.9140 1.7752 +14785TIP3 H299748 11.305 4.666 7.961 1.6283 0.1659 0.0226 +14786TIP3 OH299749 6.197 6.039 11.923 0.1760 -0.4427 0.1489 +14786TIP3 H199750 6.134 6.108 11.947 1.3197 0.5210 0.4629 +14786TIP3 H299751 6.151 5.987 11.858 -0.4498 1.0977 -0.7061 +14787TIP3 OH299752 6.628 1.704 9.413 -0.0239 0.5133 0.7762 +14787TIP3 H199753 6.624 1.613 9.442 -1.2802 -0.2923 -1.6372 +14787TIP3 H299754 6.579 1.753 9.478 -1.1484 -0.8833 1.0163 +14788TIP3 OH299755 0.426 11.510 12.347 -0.2014 0.0768 -0.6688 +14788TIP3 H199756 0.332 11.521 12.338 -0.0166 2.7430 -0.1138 +14788TIP3 H299757 0.448 11.556 12.429 1.4815 -1.2270 -0.3283 +14789TIP3 OH299758 9.859 0.230 11.916 -0.1593 -0.0745 0.3346 +14789TIP3 H199759 9.949 0.213 11.889 -0.6194 -1.4579 -0.4459 +14789TIP3 H299760 9.865 0.251 12.009 0.7256 -3.2302 1.1378 +14790TIP3 OH299761 6.522 7.293 15.230 -0.3512 0.5051 -0.1477 +14790TIP3 H199762 6.433 7.316 15.204 -1.0039 0.0379 1.5105 +14790TIP3 H299763 6.571 7.287 15.148 -2.1028 -0.3186 -1.1954 +14791TIP3 OH299764 11.574 8.445 12.355 0.9114 0.6182 0.0333 +14791TIP3 H199765 11.638 8.374 12.368 1.1660 0.6988 -0.7529 +14791TIP3 H299766 11.489 8.402 12.365 1.0644 0.6284 1.7334 +14792TIP3 OH299767 10.234 3.077 8.545 0.1052 -0.3093 0.5915 +14792TIP3 H199768 10.162 3.140 8.543 -1.3339 -1.7843 -2.4216 +14792TIP3 H299769 10.215 3.020 8.619 -0.3242 0.8940 1.4280 +14793TIP3 OH299770 11.259 8.867 15.727 -0.3728 0.4711 -0.5906 +14793TIP3 H199771 11.339 8.910 15.759 0.7294 -0.7655 -1.5820 +14793TIP3 H299772 11.235 8.806 15.796 -0.6647 1.0657 -0.1538 +14794TIP3 OH299773 9.546 2.563 10.095 -0.3368 0.2289 -0.1256 +14794TIP3 H199774 9.577 2.559 10.186 -2.8473 0.5565 0.8165 +14794TIP3 H299775 9.623 2.540 10.043 1.2320 0.2039 2.0567 +14795TIP3 OH299776 6.000 6.161 15.106 -0.3106 0.3342 1.0606 +14795TIP3 H199777 5.943 6.237 15.094 0.4124 0.6998 -0.4152 +14795TIP3 H299778 5.944 6.094 15.143 -1.3814 1.0723 0.8296 +14796TIP3 OH299779 4.205 5.929 15.476 0.4722 0.1930 -0.0186 +14796TIP3 H199780 4.133 5.869 15.498 1.6623 -1.8086 -1.2568 +14796TIP3 H299781 4.162 6.012 15.457 -1.4776 -0.7926 -0.2205 +14797TIP3 OH299782 1.503 1.225 11.478 0.0586 0.1752 0.1500 +14797TIP3 H199783 1.506 1.228 11.382 0.3818 -1.2798 0.0886 +14797TIP3 H299784 1.570 1.288 11.506 1.1998 -0.6320 -0.6410 +14798TIP3 OH299785 2.960 0.619 8.359 0.2240 1.0995 -0.2448 +14798TIP3 H199786 2.886 0.627 8.298 -1.8607 1.6315 2.1864 +14798TIP3 H299787 2.921 0.632 8.446 2.5757 -1.9776 1.4741 +14799TIP3 OH299788 2.074 3.139 13.123 0.5427 -0.0574 0.0815 +14799TIP3 H199789 2.076 3.044 13.113 -0.4427 0.0489 -1.3303 +14799TIP3 H299790 2.161 3.168 13.096 0.4310 -0.4508 -0.7087 +14800TIP3 OH299791 6.625 3.518 14.934 -0.1967 0.3584 0.9175 +14800TIP3 H199792 6.614 3.438 14.987 -0.9416 1.1591 2.0183 +14800TIP3 H299793 6.554 3.513 14.870 0.1545 -0.1784 0.5659 +14801TIP3 OH299794 11.449 5.640 14.658 -0.1108 0.2439 0.1855 +14801TIP3 H199795 11.536 5.672 14.682 0.2124 -0.2653 -0.2839 +14801TIP3 H299796 11.410 5.611 14.740 0.7811 -1.0042 0.1787 +14802TIP3 OH299797 9.738 2.746 14.210 0.1183 -0.2548 0.1028 +14802TIP3 H199798 9.819 2.729 14.259 0.1459 1.4948 0.7212 +14802TIP3 H299799 9.680 2.675 14.236 1.5829 -1.8574 -0.7538 +14803TIP3 OH299800 8.136 6.337 13.387 0.3340 0.0154 -0.3233 +14803TIP3 H199801 8.179 6.273 13.332 1.5583 -0.7441 1.4455 +14803TIP3 H299802 8.112 6.289 13.466 0.8540 1.5959 0.8500 +14804TIP3 OH299803 0.885 1.316 8.231 0.1963 -0.2189 -0.3742 +14804TIP3 H199804 0.831 1.241 8.255 2.1374 -1.3996 0.5080 +14804TIP3 H299805 0.975 1.284 8.238 1.0517 1.9005 -1.0098 +14805TIP3 OH299806 3.255 10.637 13.886 0.4592 -0.3911 -0.5311 +14805TIP3 H199807 3.323 10.569 13.895 -0.3010 -1.3065 -1.4511 +14805TIP3 H299808 3.300 10.718 13.909 1.0801 -1.3186 1.9332 +14806TIP3 OH299809 11.037 2.513 13.055 0.2577 0.4111 0.3414 +14806TIP3 H199810 11.109 2.491 12.996 -0.6438 0.6604 -0.8860 +14806TIP3 H299811 11.080 2.531 13.139 1.2552 -4.1614 1.0489 +14807TIP3 OH299812 2.074 1.251 13.094 0.0281 -0.3920 0.4977 +14807TIP3 H199813 2.126 1.296 13.161 -0.9247 0.9909 0.3531 +14807TIP3 H299814 2.066 1.315 13.024 0.3096 -1.5327 -0.6089 +14808TIP3 OH299815 11.122 2.289 8.881 -0.1918 -0.4209 0.3766 +14808TIP3 H199816 11.188 2.348 8.918 -0.6830 -0.6175 1.6333 +14808TIP3 H299817 11.039 2.321 8.916 -0.6834 -0.6431 -0.5598 +14809TIP3 OH299818 2.221 8.666 8.123 0.4317 0.6018 0.2041 +14809TIP3 H199819 2.310 8.661 8.158 1.2635 2.1400 -1.4724 +14809TIP3 H299820 2.218 8.598 8.055 0.0136 -0.0465 0.8668 +14810TIP3 OH299821 9.189 5.451 13.234 -0.2879 0.1654 0.3004 +14810TIP3 H199822 9.240 5.400 13.171 0.4643 0.2607 0.8132 +14810TIP3 H299823 9.253 5.477 13.300 -1.1076 -0.1158 1.2160 +14811TIP3 OH299824 8.930 6.712 9.939 -0.4853 -0.4245 -0.6515 +14811TIP3 H199825 8.897 6.791 9.895 -1.4232 -0.6729 -0.4179 +14811TIP3 H299826 8.855 6.653 9.942 -0.0592 -0.9491 0.0526 +14812TIP3 OH299827 1.142 7.436 13.122 1.2785 0.4019 -0.2978 +14812TIP3 H199828 1.227 7.395 13.136 0.8238 -0.0218 1.5455 +14812TIP3 H299829 1.160 7.512 13.067 3.3475 1.9408 2.2768 +14813TIP3 OH299830 8.329 10.285 7.910 0.4783 -0.1566 0.1831 +14813TIP3 H199831 8.378 10.203 7.909 2.3480 0.8947 0.9384 +14813TIP3 H299832 8.373 10.339 7.976 -0.2020 1.7400 -0.8410 +14814TIP3 OH299833 7.740 0.144 12.061 0.0985 1.0029 -0.8450 +14814TIP3 H199834 7.797 0.126 12.136 -0.5982 -0.4404 -0.6471 +14814TIP3 H299835 7.765 0.079 11.996 -2.1506 -0.5187 -0.2880 +14815TIP3 OH299836 11.565 3.400 12.594 0.3293 -0.0877 0.5594 +14815TIP3 H199837 11.524 3.373 12.512 -0.6924 -0.8498 1.2899 +14815TIP3 H299838 11.508 3.365 12.662 1.4334 0.0827 1.6123 +14816TIP3 OH299839 1.635 8.453 7.877 -0.5621 -0.0603 0.3948 +14816TIP3 H199840 1.700 8.517 7.907 0.1742 0.1084 -1.4334 +14816TIP3 H299841 1.678 8.368 7.889 -0.2879 0.0034 -0.0945 +14817TIP3 OH299842 7.130 6.375 11.522 -0.0224 0.0693 0.1089 +14817TIP3 H199843 7.128 6.279 11.521 -0.0629 0.0404 1.2066 +14817TIP3 H299844 7.186 6.399 11.449 1.0644 -0.8391 0.6182 +14818TIP3 OH299845 6.805 9.365 10.259 0.0591 -0.2495 -0.0893 +14818TIP3 H199846 6.735 9.395 10.202 -0.1195 -0.0206 0.2517 +14818TIP3 H299847 6.761 9.317 10.329 -0.0735 2.4464 1.8250 +14819TIP3 OH299848 10.356 9.136 15.516 -0.5117 -0.5512 0.4125 +14819TIP3 H199849 10.388 9.213 15.469 -1.9412 -0.4772 -0.4870 +14819TIP3 H299850 10.332 9.169 15.603 0.2708 -0.2979 0.5446 +14820TIP3 OH299851 11.204 10.927 9.530 -0.2536 -0.1143 0.5420 +14820TIP3 H199852 11.163 11.008 9.561 0.7481 -0.2596 2.3651 +14820TIP3 H299853 11.132 10.864 9.526 -0.9886 0.7456 -0.6068 +14821TIP3 OH299854 1.340 1.129 9.293 0.0413 0.1384 -0.3282 +14821TIP3 H199855 1.312 1.214 9.260 0.4945 0.1675 -0.6316 +14821TIP3 H299856 1.391 1.150 9.372 0.2215 0.1510 -0.4483 +14822TIP3 OH299857 6.038 10.844 9.949 0.4346 0.6112 0.1531 +14822TIP3 H199858 5.964 10.783 9.954 0.5079 0.3055 -1.8386 +14822TIP3 H299859 6.010 10.920 9.999 -0.9095 0.1799 0.0927 +14823TIP3 OH299860 5.761 8.858 10.016 -0.2215 0.5361 -0.6595 +14823TIP3 H199861 5.843 8.861 10.066 -1.8270 -0.7893 2.3042 +14823TIP3 H299862 5.699 8.909 10.069 -1.0939 2.7194 -3.5148 +14824TIP3 OH299863 7.840 4.192 14.412 -0.6809 0.1321 -0.3219 +14824TIP3 H199864 7.916 4.190 14.353 -0.2563 0.1112 0.2228 +14824TIP3 H299865 7.850 4.113 14.465 -2.3205 -1.1311 -1.7677 +14825TIP3 OH299866 8.965 5.926 12.642 0.4378 0.1774 -0.1801 +14825TIP3 H199867 8.912 5.853 12.609 2.3330 -1.7585 0.7612 +14825TIP3 H299868 8.925 6.004 12.605 -0.8990 -1.4371 -2.3714 +14826TIP3 OH299869 11.627 8.305 8.353 0.2381 0.7473 -0.3099 +14826TIP3 H199870 11.587 8.257 8.280 -0.2938 1.2336 -0.3540 +14826TIP3 H299871 11.611 8.397 8.331 0.0988 0.8966 0.4121 +14827TIP3 OH299872 5.991 5.838 13.375 0.3177 0.3891 0.9655 +14827TIP3 H199873 6.075 5.803 13.343 0.0987 1.7307 -1.3346 +14827TIP3 H299874 6.016 5.905 13.439 0.9335 -0.1264 1.2783 +14828TIP3 OH299875 9.986 6.047 7.743 -0.1305 0.0348 0.1457 +14828TIP3 H199876 10.054 6.114 7.735 -1.8538 2.2602 2.5283 +14828TIP3 H299877 9.916 6.076 7.685 -0.1107 -0.8569 -0.3517 +14829TIP3 OH299878 10.433 7.567 7.925 -0.5625 0.6284 -0.1249 +14829TIP3 H199879 10.349 7.545 7.885 -1.1606 1.5540 0.5729 +14829TIP3 H299880 10.484 7.606 7.855 -0.1895 -1.1715 -0.8969 +14830TIP3 OH299881 6.490 5.074 11.506 0.0746 -0.1088 -0.2610 +14830TIP3 H199882 6.420 5.107 11.451 1.3917 2.7232 -0.4209 +14830TIP3 H299883 6.507 5.144 11.570 2.4648 -0.8076 -0.0042 +14831TIP3 OH299884 8.727 7.376 10.902 -0.5264 -0.1875 -0.4226 +14831TIP3 H199885 8.645 7.426 10.902 -0.6290 -0.3445 -1.3052 +14831TIP3 H299886 8.728 7.332 10.818 -0.4790 -1.7623 0.3724 +14832TIP3 OH299887 1.181 5.014 9.605 -0.3763 -0.3590 0.5118 +14832TIP3 H199888 1.154 4.998 9.515 -2.4758 0.0670 1.0234 +14832TIP3 H299889 1.192 5.109 9.611 0.3243 -0.4369 0.5744 +14833TIP3 OH299890 5.149 5.451 11.173 -0.3557 -0.1863 0.3290 +14833TIP3 H199891 5.198 5.495 11.242 0.4431 2.3528 -1.7150 +14833TIP3 H299892 5.180 5.360 11.176 0.6185 0.1512 2.3911 +14834TIP3 OH299893 0.807 3.020 14.153 0.4281 0.0342 0.4880 +14834TIP3 H199894 0.901 3.014 14.167 0.5590 0.0393 -0.3533 +14834TIP3 H299895 0.776 3.075 14.225 1.0249 -0.1682 0.9124 +14835TIP3 OH299896 3.181 10.596 12.647 -0.0173 1.2293 -0.2516 +14835TIP3 H199897 3.240 10.605 12.722 0.8882 2.0551 -1.0394 +14835TIP3 H299898 3.191 10.505 12.619 1.1773 1.4591 -0.6001 +14836TIP3 OH299899 4.295 8.043 12.820 -0.2635 0.0539 0.1183 +14836TIP3 H199900 4.347 7.988 12.878 -0.7804 -1.4925 -0.8450 +14836TIP3 H299901 4.360 8.102 12.780 0.6905 -1.3531 -0.5093 +14837TIP3 OH299902 10.549 5.530 10.567 -0.1256 -0.0611 0.3660 +14837TIP3 H199903 10.512 5.613 10.537 1.9526 0.4091 -1.1419 +14837TIP3 H299904 10.620 5.555 10.626 -0.8739 -0.8810 1.6690 +14838TIP3 OH299905 2.407 5.130 11.405 -0.2301 -0.4787 -0.6697 +14838TIP3 H199906 2.483 5.146 11.348 -0.4443 1.2737 -0.4907 +14838TIP3 H299907 2.439 5.066 11.469 0.7847 -0.5441 -1.2128 +14839TIP3 OH299908 5.392 4.336 13.949 0.4931 -0.2091 -0.3835 +14839TIP3 H199909 5.456 4.300 14.011 -0.3946 -1.1831 -0.0036 +14839TIP3 H299910 5.445 4.366 13.875 1.3821 -1.1537 -0.1550 +14840TIP3 OH299911 9.457 4.136 13.121 -0.4744 0.3702 -0.0390 +14840TIP3 H199912 9.391 4.187 13.074 0.5647 0.3117 -1.6280 +14840TIP3 H299913 9.447 4.047 13.088 0.1466 0.2869 -0.0231 +14841TIP3 OH299914 8.003 6.234 15.260 -0.2986 -0.1345 -0.9346 +14841TIP3 H199915 7.979 6.160 15.316 -0.2557 -0.7359 -1.6890 +14841TIP3 H299916 7.970 6.211 15.174 0.7984 0.1461 -1.4565 +14842TIP3 OH299917 8.531 1.777 12.886 0.2868 -0.4369 0.1541 +14842TIP3 H199918 8.538 1.787 12.791 -0.4428 0.8646 0.2049 +14842TIP3 H299919 8.618 1.748 12.914 1.3596 1.7387 -0.6536 +14843TIP3 OH299920 3.790 4.453 13.282 -0.4429 -0.2852 -0.1305 +14843TIP3 H199921 3.859 4.512 13.252 -0.4509 -1.3218 -2.3890 +14843TIP3 H299922 3.718 4.512 13.307 0.2355 0.7279 -0.4983 +14844TIP3 OH299923 6.047 7.401 13.712 0.1642 0.0326 -0.6165 +14844TIP3 H199924 5.975 7.455 13.682 1.3116 0.1441 -3.5727 +14844TIP3 H299925 6.102 7.460 13.765 -0.0416 0.9754 -1.4341 +14845TIP3 OH299926 2.689 8.946 10.533 -0.2426 0.6469 -0.0279 +14845TIP3 H199927 2.687 8.975 10.442 1.1648 -0.1895 -0.3611 +14845TIP3 H299928 2.618 8.882 10.540 0.8707 -0.7544 -1.0962 +14846TIP3 OH299929 4.112 7.033 9.966 -0.7878 -0.3587 0.0983 +14846TIP3 H199930 4.128 7.121 9.934 -2.6997 0.0683 0.2029 +14846TIP3 H299931 4.034 7.041 10.020 -0.2884 -1.9076 1.1279 +14847TIP3 OH299932 0.485 3.958 14.564 -0.4239 -0.0504 -0.1336 +14847TIP3 H199933 0.449 4.014 14.633 -0.2733 0.3238 -0.3570 +14847TIP3 H299934 0.574 3.991 14.550 -0.1315 -0.6995 0.1213 +14848TIP3 OH299935 11.321 2.728 10.680 0.2982 0.0709 0.4195 +14848TIP3 H199936 11.360 2.673 10.612 -0.7023 -0.5097 0.3029 +14848TIP3 H299937 11.252 2.777 10.635 -0.1494 -0.0696 0.9465 +14849TIP3 OH299938 2.219 5.316 9.520 0.4393 -0.1468 0.5871 +14849TIP3 H199939 2.225 5.270 9.603 1.8806 -0.7746 0.1588 +14849TIP3 H299940 2.295 5.374 9.518 0.6225 -0.4061 -0.4500 +14850TIP3 OH299941 6.210 1.055 9.725 -0.4702 -0.5515 0.1022 +14850TIP3 H199942 6.257 0.984 9.769 1.0929 1.0899 1.2051 +14850TIP3 H299943 6.153 1.092 9.793 -0.1081 0.2279 -0.0073 +14851TIP3 OH299944 10.372 5.710 12.389 0.2510 -0.3075 -0.6145 +14851TIP3 H199945 10.297 5.763 12.364 -0.6447 -2.4043 -2.7268 +14851TIP3 H299946 10.362 5.698 12.484 -2.0434 -0.4705 -0.8221 +14852TIP3 OH299947 10.759 0.554 15.062 -0.5226 -1.2851 0.0709 +14852TIP3 H199948 10.851 0.568 15.041 -0.3250 -1.0661 1.0536 +14852TIP3 H299949 10.759 0.523 15.152 -1.4331 -0.9996 0.1788 +14853TIP3 OH299950 4.666 4.969 9.542 -0.1405 0.2470 -0.2759 +14853TIP3 H199951 4.577 4.945 9.571 0.6773 -0.7678 1.5826 +14853TIP3 H299952 4.659 4.977 9.447 -2.3752 0.8655 -0.1199 +14854TIP3 OH299953 5.720 6.123 15.592 0.5757 -0.2881 0.0033 +14854TIP3 H199954 5.760 6.038 15.606 2.6726 0.9878 2.8108 +14854TIP3 H299955 5.671 6.141 15.672 -1.4297 0.4016 -1.3021 +14855TIP3 OH299956 2.461 4.548 8.986 0.7630 0.1413 0.3213 +14855TIP3 H199957 2.414 4.522 8.907 0.7219 0.7105 0.1542 +14855TIP3 H299958 2.418 4.629 9.014 2.6471 1.5713 -0.7330 +14856TIP3 OH299959 0.053 7.599 10.771 -0.0560 0.2670 0.7119 +14856TIP3 H199960 0.076 7.595 10.863 -0.5210 0.1125 0.8236 +14856TIP3 H299961 -0.022 7.540 10.762 0.5870 -0.4723 0.0453 +14857TIP3 OH299962 7.936 10.205 14.639 0.4751 0.7021 0.4459 +14857TIP3 H199963 7.850 10.235 14.609 0.3997 -0.5833 -0.7080 +14857TIP3 H299964 7.918 10.163 14.723 0.0464 0.8550 0.4369 +14858TIP3 OH299965 11.371 4.547 13.929 -1.1016 0.2330 0.5422 +14858TIP3 H199966 11.344 4.639 13.929 -0.8798 0.3221 2.0509 +14858TIP3 H299967 11.315 4.506 13.996 -0.4540 -0.4920 0.6562 +14859TIP3 OH299968 9.268 2.809 13.059 0.0851 -0.4810 -0.1261 +14859TIP3 H199969 9.189 2.780 13.105 -0.0881 0.3305 0.0956 +14859TIP3 H299970 9.292 2.734 13.004 0.2753 -1.4439 1.2402 +14860TIP3 OH299971 10.764 9.141 10.575 0.3085 -0.1656 -0.4037 +14860TIP3 H199972 10.730 9.211 10.520 2.1046 0.8071 -0.3462 +14860TIP3 H299973 10.768 9.179 10.663 -1.8832 -1.4818 0.3577 +14861TIP3 OH299974 6.107 11.145 7.526 -0.1676 0.4943 -0.0040 +14861TIP3 H199975 6.023 11.140 7.572 -1.5711 -0.3695 -2.4853 +14861TIP3 H299976 6.084 11.163 7.435 2.1720 -1.7883 -1.1901 +14862TIP3 OH299977 6.759 11.089 15.550 -0.4861 -0.2997 0.4341 +14862TIP3 H199978 6.770 10.996 15.528 0.4842 -0.1954 0.4177 +14862TIP3 H299979 6.684 11.092 15.609 0.1389 -1.2322 1.3061 +14863TIP3 OH299980 8.405 8.866 14.808 -0.0490 0.2500 0.2030 +14863TIP3 H199981 8.419 8.922 14.884 1.0132 -1.6840 1.5268 +14863TIP3 H299982 8.476 8.889 14.748 2.1124 -1.4415 1.9168 +14864TIP3 OH299983 4.228 1.728 11.862 -0.2737 0.0460 0.6044 +14864TIP3 H199984 4.136 1.751 11.849 -0.2539 -0.8444 -1.5444 +14864TIP3 H299985 4.231 1.687 11.948 -2.3771 -2.1547 -0.2617 +14865TIP3 OH299986 7.218 6.652 15.772 0.1276 -0.6085 0.4918 +14865TIP3 H199987 7.313 6.659 15.767 0.1220 -0.9852 -4.0225 +14865TIP3 H299988 7.187 6.741 15.786 1.0864 -0.2697 0.5065 +14866TIP3 OH299989 10.744 5.197 13.781 0.4241 -0.5095 -0.1806 +14866TIP3 H199990 10.667 5.208 13.726 -0.2791 1.6901 1.1140 +14866TIP3 H299991 10.800 5.137 13.732 -1.2598 -0.6560 -2.0572 +14867TIP3 OH299992 3.187 11.290 11.648 0.8915 0.0528 -0.1179 +14867TIP3 H199993 3.229 11.376 11.639 -0.8912 0.8729 -1.2167 +14867TIP3 H299994 3.257 11.232 11.677 2.6134 1.4835 -1.1649 +14868TIP3 OH299995 11.408 3.174 12.740 0.5490 -0.5014 0.0765 +14868TIP3 H199996 11.397 3.136 12.653 -0.4233 1.5187 -0.7420 +14868TIP3 H299997 11.320 3.202 12.765 0.7963 -1.0991 1.7668 +14869TIP3 OH299998 4.205 0.289 9.912 -0.0936 -0.4399 -0.1558 +14869TIP3 H199999 4.261 0.304 9.835 0.5114 -0.5977 0.2502 +14869TIP3 H2 0 4.117 0.309 9.881 0.1725 -0.2765 -0.8313 +14870TIP3 OH2 1 11.075 0.164 10.662 0.0278 0.3919 -0.1819 +14870TIP3 H1 2 11.110 0.253 10.657 1.3606 -0.0655 0.4693 +14870TIP3 H2 3 10.985 0.171 10.630 0.1401 1.9527 -0.2063 +14871TIP3 OH2 4 3.220 9.758 12.553 -0.3803 -0.0101 0.2790 +14871TIP3 H1 5 3.168 9.706 12.615 -0.6248 -0.2684 -0.1339 +14871TIP3 H2 6 3.170 9.838 12.541 -0.5162 -0.1130 0.1455 +14872TIP3 OH2 7 5.951 9.277 12.743 0.3645 0.1547 0.0460 +14872TIP3 H1 8 5.894 9.248 12.671 -1.3683 2.3920 0.4199 +14872TIP3 H2 9 5.979 9.365 12.718 1.3113 0.2188 1.2491 +14873TIP3 OH2 10 6.059 4.058 15.133 -0.1904 0.6563 0.0203 +14873TIP3 H1 11 6.071 4.004 15.054 0.8260 0.9925 -0.0736 +14873TIP3 H2 12 5.974 4.099 15.122 0.7015 2.1875 -1.8434 +14874TIP3 OH2 13 7.568 10.313 8.158 -0.0045 0.3782 -0.3127 +14874TIP3 H1 14 7.576 10.325 8.063 1.6736 0.9242 -0.1461 +14874TIP3 H2 15 7.546 10.220 8.169 0.1514 0.2235 -1.2214 +14875TIP3 OH2 16 5.186 0.226 16.323 0.5190 0.5184 0.0685 +14875TIP3 H1 17 5.132 0.207 16.246 0.1664 -0.8546 0.6233 +14875TIP3 H2 18 5.125 0.262 16.388 0.5529 0.3790 0.1785 +14876TIP3 OH2 19 6.813 10.575 13.364 0.2823 -0.0160 -0.1794 +14876TIP3 H1 20 6.867 10.647 13.331 -2.2658 2.1514 0.0180 +14876TIP3 H2 21 6.788 10.602 13.453 -0.4491 -1.2921 0.0287 +14877TIP3 OH2 22 10.146 3.669 8.868 0.6204 -0.1006 0.7867 +14877TIP3 H1 23 10.224 3.627 8.830 -0.4742 -0.9821 -0.6169 +14877TIP3 H2 24 10.135 3.749 8.817 -1.0263 -1.4335 -1.0985 +14878TIP3 OH2 25 3.127 11.682 10.139 -0.3584 -0.5613 0.0039 +14878TIP3 H1 26 3.053 11.743 10.139 0.3465 0.3618 1.3123 +14878TIP3 H2 27 3.090 11.598 10.113 -1.1164 0.6465 -3.4342 +14879TIP3 OH2 28 9.371 0.547 8.596 0.2923 -0.0019 0.7734 +14879TIP3 H1 29 9.277 0.564 8.595 0.1621 -0.6740 -0.3071 +14879TIP3 H2 30 9.379 0.453 8.576 1.1751 -0.0580 1.3175 +14880TIP3 OH2 31 4.611 1.784 8.365 0.3706 -0.2192 0.3729 +14880TIP3 H1 32 4.537 1.753 8.419 0.7007 -0.2829 0.7908 +14880TIP3 H2 33 4.657 1.704 8.341 2.1484 -0.0377 2.7588 +14881TIP3 OH2 34 5.257 1.945 7.923 -0.0075 0.3996 0.4629 +14881TIP3 H1 35 5.292 1.857 7.936 -1.8886 -0.2679 1.3874 +14881TIP3 H2 36 5.283 1.993 8.002 0.4572 0.4732 0.2640 +14882TIP3 OH2 37 4.185 5.728 11.234 0.1704 -0.8695 -0.1863 +14882TIP3 H1 38 4.187 5.752 11.327 0.5180 1.0442 -0.6339 +14882TIP3 H2 39 4.267 5.764 11.199 -0.4448 -0.6300 -1.4341 +14883TIP3 OH2 40 10.727 7.531 7.925 -0.4853 -0.0592 -0.0583 +14883TIP3 H1 41 10.796 7.579 7.880 0.0890 -0.5569 0.2603 +14883TIP3 H2 42 10.660 7.596 7.945 0.0609 0.5030 -0.0479 +14884TIP3 OH2 43 7.209 3.656 13.166 0.0881 0.1802 -0.1822 +14884TIP3 H1 44 7.160 3.606 13.231 -0.9004 -1.2632 -1.9257 +14884TIP3 H2 45 7.257 3.590 13.116 0.9245 1.2449 -0.8390 +14885TIP3 OH2 46 1.256 5.792 12.304 0.0261 0.3253 0.2475 +14885TIP3 H1 47 1.182 5.754 12.349 -1.4578 0.4395 -1.9289 +14885TIP3 H2 48 1.218 5.841 12.231 2.1521 1.8023 0.0196 +14886TIP3 OH2 49 9.718 4.428 14.036 -0.6397 -0.4936 0.3035 +14886TIP3 H1 50 9.630 4.404 14.009 -0.0630 -2.1615 -0.1821 +14886TIP3 H2 51 9.776 4.370 13.987 0.8462 1.6029 -0.6075 +14887TIP3 OH2 52 5.792 1.918 10.184 -0.6700 0.2743 0.1593 +14887TIP3 H1 53 5.817 1.886 10.098 -2.7724 -1.1124 -0.0076 +14887TIP3 H2 54 5.807 1.844 10.243 -0.5061 0.7739 0.7571 +14888TIP3 OH2 55 10.802 6.711 10.467 0.5957 -0.3536 -0.2186 +14888TIP3 H1 56 10.788 6.717 10.373 0.5510 -0.3827 -0.2140 +14888TIP3 H2 57 10.732 6.653 10.498 0.8746 -0.7019 -0.2284 +14889TIP3 OH2 58 5.951 2.034 11.352 -0.2229 0.4066 0.0375 +14889TIP3 H1 59 5.888 1.973 11.312 -0.1887 0.1147 0.4247 +14889TIP3 H2 60 5.910 2.060 11.435 -0.9820 2.1642 -0.8290 +14890TIP3 OH2 61 7.582 1.340 8.442 0.0691 -0.1629 0.0244 +14890TIP3 H1 62 7.661 1.297 8.411 0.6721 1.6201 -1.0495 +14890TIP3 H2 63 7.606 1.377 8.527 0.0348 -0.5822 0.2174 +14891TIP3 OH2 64 0.668 5.398 10.490 -0.0971 0.0793 -0.0325 +14891TIP3 H1 65 0.640 5.312 10.460 -1.7646 0.7580 -0.5732 +14891TIP3 H2 66 0.675 5.450 10.410 -0.0657 0.6913 0.3595 +14892TIP3 OH2 67 1.045 3.163 10.455 -0.3672 -0.2107 0.0913 +14892TIP3 H1 68 0.989 3.121 10.389 -1.6532 0.2873 0.8166 +14892TIP3 H2 69 0.986 3.222 10.501 1.0062 1.0735 0.2644 +14893TIP3 OH2 70 2.552 9.902 12.458 0.0158 -0.2081 0.0058 +14893TIP3 H1 71 2.616 9.923 12.389 -1.3578 -0.0009 -1.2543 +14893TIP3 H2 72 2.592 9.936 12.538 2.8425 -2.6760 -0.1615 +14894TIP3 OH2 73 1.491 3.189 13.311 -1.0622 0.0565 -0.3503 +14894TIP3 H1 74 1.423 3.258 13.310 -1.1072 0.0469 -3.0799 +14894TIP3 H2 75 1.477 3.140 13.230 0.6966 -1.5055 0.2342 +14895TIP3 OH2 76 4.655 6.597 14.715 -0.0380 -0.4818 -0.2728 +14895TIP3 H1 77 4.565 6.626 14.731 0.8984 2.9712 -0.3724 +14895TIP3 H2 78 4.688 6.570 14.800 -0.7802 -0.5593 -0.0053 +14896TIP3 OH2 79 7.386 5.947 12.143 0.1305 0.0946 0.4883 +14896TIP3 H1 80 7.482 5.954 12.139 0.3547 -1.5081 1.9399 +14896TIP3 H2 81 7.356 6.037 12.155 1.4011 0.6963 -0.6125 +14897TIP3 OH2 82 7.579 5.371 10.380 0.1089 0.1878 -0.1743 +14897TIP3 H1 83 7.518 5.316 10.329 1.0081 -2.2377 1.1723 +14897TIP3 H2 84 7.657 5.377 10.325 -0.3276 0.9680 -0.7295 +14898TIP3 OH2 85 1.297 2.672 10.539 -0.2405 -0.8536 -0.0477 +14898TIP3 H1 86 1.311 2.752 10.488 0.7007 -1.1480 -0.2696 +14898TIP3 H2 87 1.301 2.601 10.474 -0.7050 -1.1116 0.1979 +14899TIP3 OH2 88 1.622 0.576 8.298 0.5645 -0.2867 -0.8165 +14899TIP3 H1 89 1.695 0.567 8.237 2.0748 0.5298 0.7649 +14899TIP3 H2 90 1.661 0.556 8.384 -1.0286 0.3716 0.0944 +14900TIP3 OH2 91 6.985 0.512 10.444 -0.3281 -0.3821 0.2901 +14900TIP3 H1 92 6.896 0.498 10.411 0.0321 -1.5093 -0.2638 +14900TIP3 H2 93 7.036 0.443 10.403 0.8075 0.2426 0.6196 +14901TIP3 OH2 94 8.743 6.496 11.749 -0.0051 0.0559 0.0936 +14901TIP3 H1 95 8.687 6.520 11.675 0.7715 1.7066 -0.0025 +14901TIP3 H2 96 8.785 6.578 11.775 1.2960 -0.8714 1.0676 +14902TIP3 OH2 97 1.532 8.994 7.534 -0.3472 -0.1677 -0.9134 +14902TIP3 H1 98 1.523 9.047 7.455 -0.7568 1.1656 -0.0214 +14902TIP3 H2 99 1.614 9.024 7.574 -0.4517 -0.3894 -0.5230 +14903TIP3 OH2 100 7.845 0.891 14.647 -0.1398 -0.3218 -0.4587 +14903TIP3 H1 101 7.840 0.933 14.734 0.1790 -4.0329 1.5582 +14903TIP3 H2 102 7.770 0.832 14.644 0.6503 -1.3159 -2.1113 +14904TIP3 OH2 103 9.339 3.719 14.292 0.1610 -0.1626 -0.0799 +14904TIP3 H1 104 9.264 3.725 14.233 -0.7440 0.5004 1.0882 +14904TIP3 H2 105 9.312 3.766 14.371 2.1149 0.8321 0.0729 +14905TIP3 OH2 106 6.007 1.642 9.469 -0.0293 0.0432 0.1107 +14905TIP3 H1 107 5.954 1.563 9.468 1.0428 -0.6835 -0.1926 +14905TIP3 H2 108 5.950 1.710 9.434 -1.4118 -0.2865 1.6033 +14906TIP3 OH2 109 3.848 1.674 11.565 0.1311 -0.3339 0.5112 +14906TIP3 H1 110 3.916 1.729 11.606 0.6722 1.1122 -2.1281 +14906TIP3 H2 111 3.781 1.736 11.538 -0.5631 -1.3401 -0.1213 +14907TIP3 OH2 112 10.172 8.615 8.454 0.1925 0.4733 0.2488 +14907TIP3 H1 113 10.108 8.569 8.399 -0.4979 0.9600 0.6185 +14907TIP3 H2 114 10.245 8.554 8.463 -0.9084 -0.7752 1.1400 +14908TIP3 OH2 115 4.623 1.093 8.513 0.4870 0.2672 0.0272 +14908TIP3 H1 116 4.652 1.016 8.463 1.0588 0.2578 0.3717 +14908TIP3 H2 117 4.549 1.127 8.463 0.9546 0.1711 -0.7510 +14909TIP3 OH2 118 0.406 6.276 8.277 0.4724 0.0888 0.0674 +14909TIP3 H1 119 0.459 6.314 8.347 1.9878 0.6215 -1.3388 +14909TIP3 H2 120 0.333 6.233 8.324 0.8679 1.3021 1.8979 +14910TIP3 OH2 121 6.145 9.940 11.564 0.5684 -0.1490 -0.2851 +14910TIP3 H1 122 6.070 9.979 11.608 1.5449 1.0782 0.3568 +14910TIP3 H2 123 6.151 9.986 11.480 1.9305 1.4195 0.6178 +14911TIP3 OH2 124 0.375 2.658 11.129 -0.2314 -0.2656 0.2974 +14911TIP3 H1 125 0.394 2.581 11.074 -2.4623 0.1745 -1.2472 +14911TIP3 H2 126 0.446 2.719 11.110 0.0829 -0.8919 -0.6184 +14912TIP3 OH2 127 8.914 10.359 12.873 -0.0723 0.3780 0.0498 +14912TIP3 H1 128 8.919 10.271 12.837 1.0113 -0.1281 1.3565 +14912TIP3 H2 129 9.005 10.384 12.890 -0.2162 2.3815 -1.6925 +14913TIP3 OH2 130 0.694 5.492 12.983 -0.0693 0.3882 -0.1276 +14913TIP3 H1 131 0.639 5.555 12.936 -0.4780 0.7199 0.7723 +14913TIP3 H2 132 0.782 5.527 12.975 -0.0701 0.1934 -1.0388 +14914TIP3 OH2 133 5.238 7.147 8.850 0.3160 -0.0102 -0.7916 +14914TIP3 H1 134 5.256 7.148 8.756 1.5428 -3.4076 -0.7410 +14914TIP3 H2 135 5.322 7.172 8.891 -0.2345 1.5393 -0.5376 +14915TIP3 OH2 136 11.412 3.366 3.119 -0.2013 0.0560 -0.1585 +14915TIP3 H1 137 11.410 3.276 3.086 -2.1567 -0.1253 0.3569 +14915TIP3 H2 138 11.337 3.372 3.178 1.4634 1.2425 1.9711 +14916TIP3 OH2 139 3.691 10.669 8.653 0.3494 0.1112 0.0670 +14916TIP3 H1 140 3.739 10.747 8.681 1.8500 -0.5224 -0.6415 +14916TIP3 H2 141 3.645 10.640 8.732 4.6692 -1.8059 2.2454 +14917TIP3 OH2 142 10.808 6.726 8.750 -0.0760 -0.4165 0.2506 +14917TIP3 H1 143 10.827 6.731 8.844 1.2234 -1.4580 0.0772 +14917TIP3 H2 144 10.855 6.648 8.720 0.2658 0.3841 -1.4383 +14918TIP3 OH2 145 9.347 3.634 10.575 -0.5242 -0.3196 -0.2044 +14918TIP3 H1 146 9.439 3.608 10.573 -0.5149 -0.2646 -1.0617 +14918TIP3 H2 147 9.329 3.655 10.666 -0.0988 -1.8020 0.2433 +14919TIP3 OH2 148 11.610 11.417 9.579 0.3633 0.3417 0.4866 +14919TIP3 H1 149 11.624 11.422 9.673 -2.2555 -0.1999 0.9908 +14919TIP3 H2 150 11.620 11.325 9.558 1.3400 0.5192 0.1463 +14920TIP3 OH2 151 2.643 7.662 13.562 -0.2917 -0.0713 -0.4113 +14920TIP3 H1 152 2.616 7.720 13.491 -0.0035 0.9844 0.3191 +14920TIP3 H2 153 2.585 7.586 13.554 0.5463 -0.5614 -2.5219 +14921TIP3 OH2 154 11.228 0.612 12.773 -0.1636 0.4665 -0.2603 +14921TIP3 H1 155 11.264 0.526 12.751 -1.7348 -0.6524 1.3263 +14921TIP3 H2 156 11.202 0.648 12.688 0.0659 -0.8332 -0.9199 +14922TIP3 OH2 157 2.344 4.919 12.508 0.0420 0.0843 0.0029 +14922TIP3 H1 158 2.343 4.830 12.472 -2.2025 0.9286 -2.2957 +14922TIP3 H2 159 2.256 4.953 12.492 0.0105 1.9052 3.1560 +14923TIP3 OH2 160 10.249 4.774 12.470 -0.2264 -0.4775 0.3931 +14923TIP3 H1 161 10.333 4.763 12.514 0.0101 -0.2706 -0.0007 +14923TIP3 H2 162 10.271 4.779 12.377 -0.4077 1.9411 0.4015 +14924TIP3 OH2 163 6.792 5.461 12.884 -0.9073 -0.2280 -0.0382 +14924TIP3 H1 164 6.864 5.441 12.825 -1.9643 -3.5910 -0.4178 +14924TIP3 H2 165 6.758 5.375 12.910 -0.7856 0.9725 5.1958 +14925TIP3 OH2 166 0.201 10.991 10.409 -0.2605 -0.6129 0.0468 +14925TIP3 H1 167 0.157 11.048 10.346 -0.1059 -0.1909 0.3064 +14925TIP3 H2 168 0.145 10.994 10.487 -1.2139 -2.2996 -0.5515 +14926TIP3 OH2 169 10.687 11.589 12.438 -0.4070 0.2517 0.1487 +14926TIP3 H1 170 10.683 11.668 12.491 1.1005 0.9041 -0.6314 +14926TIP3 H2 171 10.774 11.591 12.398 -0.5950 -1.4381 -0.4576 +14927TIP3 OH2 172 9.058 6.172 8.091 0.0908 -0.2020 -0.4676 +14927TIP3 H1 173 8.988 6.167 8.026 0.3105 -1.9637 -0.6052 +14927TIP3 H2 174 9.078 6.081 8.112 2.4343 0.2446 -0.5112 +14928TIP3 OH2 175 2.926 3.249 7.886 -0.0183 0.1932 0.3569 +14928TIP3 H1 176 2.838 3.234 7.922 -0.3554 -0.6384 -0.7628 +14928TIP3 H2 177 2.978 3.176 7.920 -0.5596 -1.1292 -1.4684 +14929TIP3 OH2 178 2.527 6.540 14.069 0.5181 -0.0888 -0.2143 +14929TIP3 H1 179 2.449 6.536 14.013 0.0005 -1.0746 0.5289 +14929TIP3 H2 180 2.493 6.555 14.157 1.0285 -1.8463 0.3297 +14930TIP3 OH2 181 9.924 2.341 10.101 -0.0439 -0.0910 0.0986 +14930TIP3 H1 182 9.963 2.308 10.182 0.3919 -0.4385 -0.2465 +14930TIP3 H2 183 9.856 2.277 10.080 1.3830 -1.3293 -1.0446 +14931TIP3 OH2 184 8.311 11.095 13.403 0.1872 -0.2433 -0.6696 +14931TIP3 H1 185 8.350 11.029 13.461 -0.1094 0.2665 0.1253 +14931TIP3 H2 186 8.369 11.170 13.410 -0.5775 0.3072 0.0569 +14932TIP3 OH2 187 7.415 7.900 13.822 0.0672 0.4983 -0.5023 +14932TIP3 H1 188 7.327 7.937 13.818 0.3835 1.6961 1.8678 +14932TIP3 H2 189 7.411 7.832 13.889 1.3189 2.0094 1.2348 +14933TIP3 OH2 190 3.342 9.971 16.450 -0.1908 -0.2184 -0.0926 +14933TIP3 H1 191 3.253 9.937 16.438 0.2376 -2.0098 1.4811 +14933TIP3 H2 192 3.397 9.912 16.399 0.1139 1.1813 -1.4715 +14934TIP3 OH2 193 7.377 7.880 8.612 -0.3255 -0.1469 -0.1666 +14934TIP3 H1 194 7.464 7.918 8.593 0.4714 -1.5068 0.6051 +14934TIP3 H2 195 7.315 7.947 8.582 0.9633 0.4366 -1.6951 +14935TIP3 OH2 196 0.501 10.148 14.235 -0.2633 -0.5051 -0.0739 +14935TIP3 H1 197 0.586 10.156 14.193 0.1493 -0.6424 0.7309 +14935TIP3 H2 198 0.498 10.220 14.298 -1.0772 -0.0055 -0.6541 +14936TIP3 OH2 199 10.587 9.184 11.615 -0.1531 -0.1194 0.0970 +14936TIP3 H1 200 10.520 9.163 11.550 -0.7209 -1.8683 1.1615 +14936TIP3 H2 201 10.663 9.132 11.588 -0.3374 -0.7195 0.6958 +14937TIP3 OH2 202 4.105 9.546 12.764 -0.4694 0.8381 -0.5432 +14937TIP3 H1 203 4.187 9.596 12.765 -0.3277 0.6696 1.5126 +14937TIP3 H2 204 4.045 9.597 12.819 -0.5344 -0.8516 1.0347 +14938TIP3 OH2 205 5.879 3.830 11.736 0.1018 0.3466 -0.2599 +14938TIP3 H1 206 5.822 3.776 11.682 -0.9094 0.4934 0.6178 +14938TIP3 H2 207 5.922 3.768 11.795 -0.6327 0.3987 0.3646 +14939TIP3 OH2 208 10.400 6.073 14.609 -0.6701 -0.1194 -0.2398 +14939TIP3 H1 209 10.391 6.097 14.517 0.6152 1.2556 -0.0566 +14939TIP3 H2 210 10.457 5.996 14.608 0.5477 0.7508 -0.5593 +14940TIP3 OH2 211 3.587 11.096 10.711 -0.1475 -0.5224 -0.1113 +14940TIP3 H1 212 3.592 11.020 10.653 0.0719 0.4753 -1.4560 +14940TIP3 H2 213 3.674 11.136 10.706 0.0639 -0.7549 1.4074 +14941TIP3 OH2 214 3.956 4.061 11.186 -0.6909 -0.2274 -0.0835 +14941TIP3 H1 215 4.040 4.058 11.140 0.3803 -0.3981 1.8056 +14941TIP3 H2 216 3.958 3.987 11.246 -1.3927 0.8482 1.3253 +14942TIP3 OH2 217 0.992 2.351 12.387 0.1094 0.2902 0.1165 +14942TIP3 H1 218 1.045 2.378 12.461 1.1142 0.5750 -0.6921 +14942TIP3 H2 219 0.953 2.432 12.355 0.0783 0.2389 0.0240 +14943TIP3 OH2 220 9.265 4.595 15.600 0.2883 0.8176 0.1669 +14943TIP3 H1 221 9.328 4.559 15.537 -1.0664 0.0321 -0.7726 +14943TIP3 H2 222 9.233 4.675 15.559 -2.3006 -0.8546 -1.3058 +14944TIP3 OH2 223 1.382 1.562 8.604 -0.1844 -0.1775 -0.0368 +14944TIP3 H1 224 1.356 1.651 8.579 -0.3519 -0.2595 -0.1538 +14944TIP3 H2 225 1.474 1.556 8.579 0.4567 0.6875 1.8933 +14945TIP3 OH2 226 10.305 7.979 8.285 0.4349 0.3247 0.1548 +14945TIP3 H1 227 10.309 7.932 8.202 -0.2980 -0.1162 0.3628 +14945TIP3 H2 228 10.223 7.950 8.326 0.0991 1.5697 0.4139 +14946TIP3 OH2 229 2.549 10.616 8.602 -0.0710 -1.0630 0.3542 +14946TIP3 H1 230 2.628 10.577 8.564 -0.4321 1.2325 -3.3244 +14946TIP3 H2 231 2.575 10.706 8.624 -0.9603 -1.1773 2.0099 +14947TIP3 OH2 232 7.630 5.022 10.083 -0.3798 0.1212 -0.1610 +14947TIP3 H1 233 7.633 4.949 10.022 -0.9600 -0.1275 0.1015 +14947TIP3 H2 234 7.570 5.085 10.042 -1.4670 -0.4211 0.5395 +14948TIP3 OH2 235 10.650 2.604 9.351 0.0483 0.4842 0.1050 +14948TIP3 H1 236 10.632 2.667 9.421 0.8266 -0.5937 1.3261 +14948TIP3 H2 237 10.586 2.624 9.283 -2.1936 0.2073 2.0024 +14949TIP3 OH2 238 2.508 8.865 13.691 0.3043 -1.0753 -0.2383 +14949TIP3 H1 239 2.495 8.956 13.663 0.0636 -1.2350 -0.6428 +14949TIP3 H2 240 2.500 8.814 13.611 -0.4049 -1.5338 0.1189 +14950TIP3 OH2 241 4.166 7.033 9.648 0.3549 -0.3382 0.3155 +14950TIP3 H1 242 4.203 6.984 9.721 1.4319 1.0843 0.7477 +14950TIP3 H2 243 4.179 7.125 9.670 -0.0318 0.1444 -1.2948 +14951TIP3 OH2 244 5.011 1.507 15.181 -0.7376 0.3782 -0.0406 +14951TIP3 H1 245 5.016 1.603 15.178 1.1041 0.2746 -1.2551 +14951TIP3 H2 246 4.958 1.483 15.105 1.8364 0.3148 -1.9188 +14952TIP3 OH2 247 4.100 8.740 15.693 -0.2133 -0.0440 -0.8877 +14952TIP3 H1 248 4.021 8.740 15.639 0.5196 1.2022 -2.0338 +14952TIP3 H2 249 4.172 8.737 15.630 0.6691 -0.2179 0.0965 +14953TIP3 OH2 250 5.896 5.430 9.380 -0.2951 -0.2607 0.0270 +14953TIP3 H1 251 5.861 5.352 9.336 -1.4145 -0.1652 0.7163 +14953TIP3 H2 252 5.977 5.400 9.420 -0.1534 -0.7863 -0.6315 +14954TIP3 OH2 253 1.917 0.733 8.284 0.2108 -0.3975 0.2225 +14954TIP3 H1 254 1.901 0.806 8.224 -1.4671 -0.3569 0.6784 +14954TIP3 H2 255 1.883 0.656 8.239 -0.0841 -0.5357 0.6678 +14955TIP3 OH2 256 2.860 11.066 8.796 -0.0496 -0.2894 0.4647 +14955TIP3 H1 257 2.924 11.047 8.864 -0.6029 -0.9368 0.8148 +14955TIP3 H2 258 2.907 11.051 8.714 0.8125 1.1154 0.6736 +14956TIP3 OH2 259 0.699 4.560 9.830 -0.3270 0.2680 -0.4910 +14956TIP3 H1 260 0.766 4.570 9.762 -0.3924 0.7372 -0.4914 +14956TIP3 H2 261 0.707 4.640 9.883 -2.2016 1.2679 -1.6492 +14957TIP3 OH2 262 8.908 1.264 11.318 -0.0255 -0.1372 0.8446 +14957TIP3 H1 263 8.928 1.257 11.412 -0.4372 0.3711 0.9756 +14957TIP3 H2 264 8.975 1.211 11.275 -0.4510 -1.2123 1.4942 +14958TIP3 OH2 265 1.401 8.450 13.426 0.0077 0.0899 0.8006 +14958TIP3 H1 266 1.468 8.382 13.415 0.2573 0.3846 0.4953 +14958TIP3 H2 267 1.340 8.435 13.354 -0.8533 -0.8562 1.6955 +14959TIP3 OH2 268 9.166 3.007 8.070 1.0925 0.2002 -0.0571 +14959TIP3 H1 269 9.177 3.041 7.981 -0.6229 -0.9958 -0.7825 +14959TIP3 H2 270 9.089 2.950 8.065 0.0495 1.2045 2.5329 +14960TIP3 OH2 271 1.983 4.602 9.280 0.2988 -0.2920 -0.5118 +14960TIP3 H1 272 2.003 4.687 9.240 1.4360 -1.0380 -1.5739 +14960TIP3 H2 273 1.898 4.616 9.322 -0.6661 0.7167 -2.6435 +14961TIP3 OH2 274 1.387 6.143 11.221 0.3254 -0.8487 0.4085 +14961TIP3 H1 275 1.427 6.101 11.144 0.1342 1.5297 -1.1033 +14961TIP3 H2 276 1.304 6.179 11.188 1.3573 2.3681 0.9734 +14962TIP3 OH2 277 9.312 5.435 13.728 -0.1082 -0.2849 -0.6640 +14962TIP3 H1 278 9.389 5.460 13.778 -1.3795 0.9449 0.7652 +14962TIP3 H2 279 9.284 5.352 13.765 0.7545 -0.9789 -1.5040 +14963TIP3 OH2 280 5.666 11.722 9.646 0.0399 0.2875 0.3574 +14963TIP3 H1 281 5.761 11.709 9.651 0.0835 0.0695 -0.6747 +14963TIP3 H2 282 5.630 11.657 9.706 0.4881 -0.9435 -0.6468 +14964TIP3 OH2 283 7.306 0.968 13.957 -0.2635 0.3140 -0.0287 +14964TIP3 H1 284 7.280 0.981 13.866 1.2877 2.5966 -0.2228 +14964TIP3 H2 285 7.291 1.053 13.999 0.2291 -0.3280 1.5297 +14965TIP3 OH2 286 1.970 9.087 10.658 0.5073 -0.2248 -0.1596 +14965TIP3 H1 287 2.036 9.042 10.710 0.6090 0.9679 0.7770 +14965TIP3 H2 288 1.961 9.173 10.699 0.1855 0.5540 -1.7750 +14966TIP3 OH2 289 9.429 2.984 10.896 -0.3973 -0.5367 -0.2337 +14966TIP3 H1 290 9.434 3.037 10.817 -1.1212 -1.7632 -1.1479 +14966TIP3 H2 291 9.451 2.895 10.867 1.4964 -0.6817 1.3754 +14967TIP3 OH2 292 9.354 7.141 16.229 0.4996 -0.2567 0.7123 +14967TIP3 H1 293 9.342 7.196 16.306 -0.2868 2.7039 -1.3227 +14967TIP3 H2 294 9.269 7.100 16.215 0.1996 0.4026 0.5881 +14968TIP3 OH2 295 10.251 1.147 11.795 0.3588 0.5151 -0.4768 +14968TIP3 H1 296 10.229 1.195 11.874 -1.8259 -1.4347 0.2229 +14968TIP3 H2 297 10.174 1.156 11.739 0.6965 -0.5247 -1.1470 +14969TIP3 OH2 298 2.872 7.475 9.228 0.4137 -0.0254 0.3408 +14969TIP3 H1 299 2.825 7.395 9.252 -1.6161 1.2872 1.0112 +14969TIP3 H2 300 2.803 7.539 9.211 1.9493 1.1458 -1.8994 +14970TIP3 OH2 301 4.789 3.982 12.873 -0.3338 -0.2364 0.0128 +14970TIP3 H1 302 4.883 3.998 12.862 -0.2404 0.1777 1.2035 +14970TIP3 H2 303 4.774 3.899 12.829 0.6779 -0.5055 0.1320 +14971TIP3 OH2 304 11.467 1.557 14.443 -0.0224 0.1527 0.0717 +14971TIP3 H1 305 11.504 1.472 14.469 -0.2078 0.3682 1.0841 +14971TIP3 H2 306 11.376 1.553 14.475 0.1297 0.9424 0.6112 +14972TIP3 OH2 307 2.784 0.302 7.699 0.1254 -0.1739 -0.6386 +14972TIP3 H1 308 2.726 0.232 7.669 -0.0867 -0.4960 0.4998 +14972TIP3 H2 309 2.862 0.292 7.644 -0.0318 -1.0944 -0.7237 +14973TIP3 OH2 310 0.991 0.516 9.072 -0.4999 0.1200 -0.1377 +14973TIP3 H1 311 0.988 0.611 9.080 -0.6015 -0.0046 1.5435 +14973TIP3 H2 312 1.084 0.496 9.057 -0.0104 0.3417 2.2157 +14974TIP3 OH2 313 10.865 7.093 8.376 0.3735 0.0170 -0.0427 +14974TIP3 H1 314 10.923 7.083 8.300 1.0637 0.2394 0.4529 +14974TIP3 H2 315 10.888 7.177 8.413 2.0007 -1.2734 2.0609 +14975TIP3 OH2 316 11.137 11.173 9.592 0.0364 -1.0126 -0.1443 +14975TIP3 H1 317 11.212 11.203 9.542 -0.0850 0.2597 0.3915 +14975TIP3 H2 318 11.066 11.166 9.528 -0.0723 0.4302 -0.2203 +14976TIP3 OH2 319 0.390 0.578 12.264 0.1917 -0.0160 -0.5697 +14976TIP3 H1 320 0.441 0.538 12.335 0.7554 -0.4810 -1.2193 +14976TIP3 H2 321 0.432 0.663 12.250 -0.1581 0.2383 -0.0984 +14977TIP3 OH2 322 8.995 11.392 13.623 -0.5379 -0.4162 0.3085 +14977TIP3 H1 323 8.941 11.467 13.598 2.2322 0.6543 -3.3266 +14977TIP3 H2 324 8.963 11.319 13.570 -0.8099 -0.8107 1.0048 +14978TIP3 OH2 325 8.145 9.008 11.419 0.1664 0.2242 0.2423 +14978TIP3 H1 326 8.151 9.055 11.336 -0.7807 0.9299 0.5595 +14978TIP3 H2 327 8.116 9.074 11.483 0.2517 -0.4521 0.9996 +14979TIP3 OH2 328 10.066 7.235 9.014 -0.1711 -0.1174 0.3992 +14979TIP3 H1 329 10.142 7.203 8.966 0.2361 -1.1170 1.6403 +14979TIP3 H2 330 10.100 7.311 9.063 -0.0348 -0.3899 0.7324 +14980TIP3 OH2 331 11.376 1.363 9.388 -0.0607 0.1521 0.3783 +14980TIP3 H1 332 11.336 1.280 9.415 -0.8836 0.5324 0.3628 +14980TIP3 H2 333 11.389 1.411 9.470 -1.1844 0.7010 0.2538 +14981TIP3 OH2 334 0.953 3.851 9.503 0.3737 -0.2057 0.2826 +14981TIP3 H1 335 1.047 3.841 9.489 -0.1160 -2.1293 -2.2541 +14981TIP3 H2 336 0.919 3.882 9.419 -1.3636 -0.3719 0.8845 +14982TIP3 OH2 337 2.415 10.520 11.720 0.1338 -0.3965 0.2246 +14982TIP3 H1 338 2.439 10.436 11.679 0.5055 -0.2219 0.0804 +14982TIP3 H2 339 2.372 10.569 11.651 -0.2994 -0.5551 0.3738 +14983TIP3 OH2 340 9.870 1.477 9.652 -0.0491 0.3336 -0.6097 +14983TIP3 H1 341 9.824 1.560 9.665 -0.4322 0.5385 -2.8068 +14983TIP3 H2 342 9.963 1.500 9.650 -0.1656 0.7722 -1.4116 +14984TIP3 OH2 343 2.120 4.329 13.428 -0.1447 -0.0484 -0.1809 +14984TIP3 H1 344 2.131 4.248 13.378 0.2917 0.1450 -0.4057 +14984TIP3 H2 345 2.179 4.319 13.503 -0.4720 -0.1540 0.0633 +14985TIP3 OH2 346 8.605 2.125 14.201 0.0298 -0.4512 -0.4568 +14985TIP3 H1 347 8.641 2.052 14.150 2.1399 0.5246 -0.4939 +14985TIP3 H2 348 8.674 2.147 14.263 -0.7942 1.1333 -0.0468 +14986TIP3 OH2 349 5.048 9.725 13.244 -0.4678 -0.6871 0.5311 +14986TIP3 H1 350 5.136 9.700 13.216 -0.8432 -0.8456 -0.5916 +14986TIP3 H2 351 5.042 9.818 13.224 -1.0718 -1.0061 -0.9111 +14987TIP3 OH2 352 8.381 8.574 11.527 -0.0145 0.0359 0.5659 +14987TIP3 H1 353 8.364 8.666 11.508 1.2808 0.7385 2.4983 +14987TIP3 H2 354 8.342 8.559 11.613 -1.0186 -1.5048 -0.1144 +14988TIP3 OH2 355 11.057 9.049 10.885 0.3572 0.0468 0.4278 +14988TIP3 H1 356 11.039 8.990 10.811 -3.4374 0.8899 0.4690 +14988TIP3 H2 357 11.056 8.992 10.962 1.4524 -0.4133 0.1321 +14989TIP3 OH2 358 9.488 4.212 12.049 0.1020 0.3311 0.1793 +14989TIP3 H1 359 9.397 4.220 12.021 0.6348 0.4261 -1.6604 +14989TIP3 H2 360 9.494 4.123 12.084 -0.5003 0.0205 -0.4777 +14990TIP3 OH2 361 7.914 1.795 10.861 0.6565 0.1975 0.2528 +14990TIP3 H1 362 7.822 1.776 10.880 0.7617 0.6741 1.3471 +14990TIP3 H2 363 7.963 1.740 10.922 1.0571 0.7615 0.4466 +14991TIP3 OH2 364 8.027 1.250 15.174 -0.3040 0.0737 0.2963 +14991TIP3 H1 365 8.034 1.216 15.263 2.3674 0.3274 0.2641 +14991TIP3 H2 366 8.116 1.243 15.138 -1.0910 0.8967 -2.0151 +14992TIP3 OH2 367 5.565 4.230 14.125 0.0154 0.1324 -0.3525 +14992TIP3 H1 368 5.538 4.249 14.215 0.6757 1.6938 -0.4545 +14992TIP3 H2 369 5.660 4.222 14.129 0.1855 1.5031 -1.1010 +14993TIP3 OH2 370 8.918 10.949 13.182 0.0176 -0.5237 -0.2288 +14993TIP3 H1 371 8.899 10.976 13.092 -2.6395 -2.1668 -0.2889 +14993TIP3 H2 372 8.932 10.855 13.176 -0.8276 -0.7651 1.1174 +14994TIP3 OH2 373 9.457 6.961 13.762 0.0221 -0.4303 -0.3711 +14994TIP3 H1 374 9.456 6.870 13.731 1.8502 -0.3910 -0.6863 +14994TIP3 H2 375 9.536 6.966 13.817 -1.1502 0.4613 1.3323 +14995TIP3 OH2 376 8.724 4.925 13.217 -0.2206 0.3914 0.0907 +14995TIP3 H1 377 8.653 4.870 13.183 -0.0104 -0.6834 1.3153 +14995TIP3 H2 378 8.689 4.962 13.298 0.4708 0.1438 0.5145 +14996TIP3 OH2 379 9.282 4.229 9.580 -0.3733 0.1528 -0.0658 +14996TIP3 H1 380 9.235 4.149 9.603 0.1294 -0.1634 -0.1270 +14996TIP3 H2 381 9.242 4.297 9.634 0.7416 -0.5543 1.7252 +14997TIP3 OH2 382 8.427 5.638 12.853 0.2241 -0.6445 0.1596 +14997TIP3 H1 383 8.359 5.617 12.789 -0.7830 0.8119 0.7014 +14997TIP3 H2 384 8.396 5.600 12.935 0.6607 -1.0025 0.1627 +14998TIP3 OH2 385 2.836 8.191 12.578 0.1716 0.2218 -0.2594 +14998TIP3 H1 386 2.883 8.151 12.652 -0.3617 0.0008 -0.0339 +14998TIP3 H2 387 2.745 8.193 12.606 -0.1754 -0.6749 -1.2658 +14999TIP3 OH2 388 9.147 7.858 11.957 -0.4100 -0.8806 0.4408 +14999TIP3 H1 389 9.221 7.827 12.009 -0.6150 -0.0135 1.2651 +14999TIP3 H2 390 9.141 7.951 11.976 -0.2400 -0.4354 -1.4740 +15000TIP3 OH2 391 1.786 9.319 9.272 0.7045 0.1555 -0.7792 +15000TIP3 H1 392 1.800 9.224 9.272 -2.4347 -0.4542 0.9547 +15000TIP3 H2 393 1.733 9.336 9.194 -0.3461 0.1300 -0.0893 +15001TIP3 OH2 394 5.582 8.675 12.211 0.0997 0.2624 -0.0696 +15001TIP3 H1 395 5.648 8.678 12.280 -1.6608 1.4405 1.6911 +15001TIP3 H2 396 5.577 8.765 12.177 -0.1863 0.0621 -0.5788 +15002TIP3 OH2 397 2.206 9.230 13.016 0.1608 0.1731 0.6576 +15002TIP3 H1 398 2.301 9.244 13.024 -0.0814 1.5033 1.4212 +15002TIP3 H2 399 2.171 9.252 13.102 -0.7766 -1.0373 0.6017 +15003TIP3 OH2 400 11.591 2.660 14.795 0.1420 0.2743 0.4234 +15003TIP3 H1 401 11.565 2.750 14.773 1.3324 0.6123 0.3210 +15003TIP3 H2 402 11.552 2.644 14.881 0.5001 1.1503 0.7556 +15004TIP3 OH2 403 6.072 4.968 9.478 0.0916 0.3703 -0.3610 +15004TIP3 H1 404 6.054 4.918 9.399 -0.3483 1.0148 -0.6734 +15004TIP3 H2 405 5.987 5.001 9.506 0.0244 -0.9628 1.1563 +15005TIP3 OH2 406 7.532 7.572 11.683 -0.0649 -0.1408 -0.2335 +15005TIP3 H1 407 7.561 7.660 11.706 -0.0162 0.2318 -1.6326 +15005TIP3 H2 408 7.507 7.578 11.591 -3.7876 -0.6326 0.5631 +15006TIP3 OH2 409 5.600 6.189 10.007 -0.6693 -0.0422 -0.0340 +15006TIP3 H1 410 5.642 6.138 9.938 0.2641 0.8758 -0.1689 +15006TIP3 H2 411 5.557 6.261 9.961 -1.3709 -0.3008 0.2121 +15007TIP3 OH2 412 3.622 8.559 10.354 0.1051 -0.5727 0.1939 +15007TIP3 H1 413 3.608 8.468 10.378 -1.5792 -0.1601 0.9548 +15007TIP3 H2 414 3.580 8.569 10.269 -0.4858 -0.3274 0.5052 +15008TIP3 OH2 415 0.659 1.589 15.003 0.6460 0.1168 -0.2559 +15008TIP3 H1 416 0.719 1.663 15.003 0.7703 0.0196 0.2875 +15008TIP3 H2 417 0.679 1.542 15.083 -1.0111 0.7852 0.5915 +15009TIP3 OH2 418 6.804 9.640 15.408 0.2128 0.4690 -0.8490 +15009TIP3 H1 419 6.713 9.636 15.380 0.1667 -0.7449 -0.6095 +15009TIP3 H2 420 6.854 9.655 15.328 0.0449 -2.3592 -1.5899 +15010TIP3 OH2 421 3.520 8.417 10.762 -0.1163 -0.2602 0.2184 +15010TIP3 H1 422 3.451 8.444 10.701 -1.8523 -2.1856 1.2364 +15010TIP3 H2 423 3.518 8.322 10.760 2.5488 -0.3884 0.3113 +15011TIP3 OH2 424 2.870 1.802 9.415 -0.0166 0.4823 -0.1851 +15011TIP3 H1 425 2.906 1.770 9.498 0.0934 0.2081 -0.3359 +15011TIP3 H2 426 2.815 1.876 9.440 -1.8396 -1.0033 0.4182 +15012TIP3 OH2 427 0.053 9.854 11.257 0.1911 -0.6367 -0.1166 +15012TIP3 H1 428 -0.006 9.792 11.298 -0.8653 -0.8085 -1.7734 +15012TIP3 H2 429 0.065 9.820 11.168 -0.4136 1.4679 -1.0802 +15013TIP3 OH2 430 7.452 5.031 8.923 -0.1417 0.1860 -0.0704 +15013TIP3 H1 431 7.501 5.060 8.847 1.2992 1.2710 1.2047 +15013TIP3 H2 432 7.476 4.939 8.934 -0.3697 0.0238 -0.9124 +15014TIP3 OH2 433 4.723 1.151 11.529 0.5270 -0.9203 -0.0288 +15014TIP3 H1 434 4.658 1.177 11.595 0.1755 -0.7047 -0.4581 +15014TIP3 H2 435 4.800 1.205 11.549 0.6336 -1.2826 0.5743 +15015TIP3 OH2 436 6.312 10.269 11.160 0.2934 0.1795 -0.5573 +15015TIP3 H1 437 6.331 10.237 11.072 1.9937 1.1492 -0.5855 +15015TIP3 H2 438 6.341 10.360 11.160 -0.5092 0.4709 0.7483 +15016TIP3 OH2 439 1.630 8.037 12.173 -0.2725 -0.0806 0.4546 +15016TIP3 H1 440 1.587 8.009 12.253 -0.3296 -1.1532 0.0618 +15016TIP3 H2 441 1.723 8.040 12.195 -0.1797 -1.3116 0.3238 +15017TIP3 OH2 442 7.885 3.310 13.597 -0.0459 -0.1520 0.4421 +15017TIP3 H1 443 7.816 3.244 13.604 -0.4739 0.0786 -1.2372 +15017TIP3 H2 444 7.930 3.290 13.515 -0.6778 2.0621 -0.5119 +15018TIP3 OH2 445 8.729 8.309 13.013 0.1297 0.1607 0.0721 +15018TIP3 H1 446 8.760 8.281 13.099 -0.0093 1.2585 0.4982 +15018TIP3 H2 447 8.734 8.231 12.958 1.6422 -0.1977 0.6868 +15019TIP3 OH2 448 0.947 1.026 10.538 0.7219 0.0181 0.5527 +15019TIP3 H1 449 0.921 0.973 10.462 1.7543 -1.2063 1.0124 +15019TIP3 H2 450 0.963 1.113 10.502 -0.7728 -0.0155 -0.2776 +15020TIP3 OH2 451 5.646 5.792 14.856 0.5235 -0.8818 0.3488 +15020TIP3 H1 452 5.630 5.825 14.945 -0.5559 0.0653 -0.1633 +15020TIP3 H2 453 5.576 5.729 14.841 -0.1656 -0.0004 -0.3082 +15021TIP3 OH2 454 10.832 6.541 7.727 -0.6138 -0.2374 -0.9268 +15021TIP3 H1 455 10.779 6.467 7.700 -1.4274 -0.5020 1.1604 +15021TIP3 H2 456 10.782 6.618 7.702 -1.4057 -0.4735 -0.1415 +15022TIP3 OH2 457 2.511 10.304 11.150 -0.2838 -0.0917 -0.6032 +15022TIP3 H1 458 2.457 10.231 11.121 -2.3500 1.2616 -0.4242 +15022TIP3 H2 459 2.597 10.266 11.168 -2.1697 -3.2637 3.1876 +15023TIP3 OH2 460 11.586 4.518 11.351 -0.0181 -0.1894 0.4535 +15023TIP3 H1 461 11.609 4.465 11.427 0.9013 -0.7125 -0.1727 +15023TIP3 H2 462 11.498 4.551 11.370 -0.5275 -1.7638 0.9393 +15024TIP3 OH2 463 7.753 2.119 9.556 -0.2631 -0.3600 0.4780 +15024TIP3 H1 464 7.739 2.050 9.491 0.2970 0.2461 -0.3021 +15024TIP3 H2 465 7.672 2.170 9.554 -0.2086 -0.2825 0.1759 +15025TIP3 OH2 466 1.223 6.689 10.719 0.1549 0.2734 -0.1861 +15025TIP3 H1 467 1.281 6.743 10.773 -1.1702 0.2529 1.3132 +15025TIP3 H2 468 1.196 6.748 10.648 1.0680 0.6386 -0.2465 +15026TIP3 OH2 469 3.814 5.768 12.047 0.1315 0.4528 0.2063 +15026TIP3 H1 470 3.841 5.714 11.973 -2.2087 -1.7086 0.8015 +15026TIP3 H2 471 3.731 5.806 12.020 0.4100 1.5790 0.8750 +15027TIP3 OH2 472 0.568 6.822 12.032 -0.3442 0.3719 -0.2877 +15027TIP3 H1 473 0.587 6.795 12.121 0.7081 -2.1640 -1.1903 +15027TIP3 H2 474 0.614 6.905 12.021 -0.0860 0.4610 1.3412 +15028TIP3 OH2 475 0.225 10.617 14.479 0.2314 -0.1669 0.3355 +15028TIP3 H1 476 0.270 10.567 14.410 1.9866 1.2119 0.3973 +15028TIP3 H2 477 0.214 10.555 14.551 0.0452 -1.1258 -0.5011 +15029TIP3 OH2 478 10.785 10.260 11.248 0.2291 0.2977 -0.4608 +15029TIP3 H1 479 10.706 10.232 11.294 0.3931 0.1007 -0.2952 +15029TIP3 H2 480 10.856 10.244 11.310 0.4645 -0.0561 -0.8113 +15030TIP3 OH2 481 3.923 2.461 13.350 -0.6013 0.1310 0.7151 +15030TIP3 H1 482 3.858 2.465 13.420 0.3661 -1.0197 1.7321 +15030TIP3 H2 483 4.000 2.421 13.391 0.6913 1.2816 -0.4994 +15031TIP3 OH2 484 10.793 8.030 14.588 -0.0310 0.0846 -0.3873 +15031TIP3 H1 485 10.717 7.986 14.550 -0.1821 -0.4698 0.5190 +15031TIP3 H2 486 10.846 8.055 14.513 0.3227 -2.1216 -0.9420 +15032TIP3 OH2 487 11.129 8.370 11.218 -0.1038 0.2589 0.1401 +15032TIP3 H1 488 11.056 8.407 11.268 -0.7850 0.2623 -0.8336 +15032TIP3 H2 489 11.091 8.345 11.135 0.6273 -1.4214 0.2762 +15033TIP3 OH2 490 1.455 6.959 14.856 0.5826 0.2318 -0.5537 +15033TIP3 H1 491 1.419 7.038 14.815 0.3156 -0.0805 -0.9294 +15033TIP3 H2 492 1.382 6.922 14.906 0.4068 -0.3186 -1.1921 +15034TIP3 OH2 493 6.951 0.177 12.973 0.4956 0.1098 0.0882 +15034TIP3 H1 494 6.943 0.206 13.064 0.6203 1.0609 -0.1844 +15034TIP3 H2 495 6.976 0.257 12.926 -0.7697 -0.0853 -0.9651 +15035TIP3 OH2 496 6.460 3.234 11.066 0.1181 0.3543 0.8605 +15035TIP3 H1 497 6.528 3.196 11.121 -0.3055 -0.6789 0.6933 +15035TIP3 H2 498 6.493 3.321 11.042 0.0103 1.1255 3.2884 +15036TIP3 OH2 499 4.593 10.049 7.415 0.2177 0.4252 -0.2515 +15036TIP3 H1 500 4.547 10.104 7.479 3.3733 0.7516 1.9444 +15036TIP3 H2 501 4.661 10.107 7.379 -0.0251 -0.4538 -2.2583 +15037TIP3 OH2 502 0.748 1.392 15.170 -0.0882 -0.0627 -0.1264 +15037TIP3 H1 503 0.794 1.422 15.249 -0.5179 0.8753 -0.2187 +15037TIP3 H2 504 0.806 1.326 15.133 -0.1355 -0.9202 1.2621 +15038TIP3 OH2 505 1.257 3.891 11.628 -0.0812 -0.0001 -0.3658 +15038TIP3 H1 506 1.315 3.952 11.584 -1.0776 -0.1393 -1.9603 +15038TIP3 H2 507 1.179 3.942 11.650 0.5190 0.1582 1.6415 +15039TIP3 OH2 508 10.829 7.301 12.353 -0.2026 -0.0684 -1.0564 +15039TIP3 H1 509 10.801 7.386 12.387 -1.4017 -0.7709 -0.2333 +15039TIP3 H2 510 10.807 7.305 12.259 2.0677 1.4380 -1.6065 +15040TIP3 OH2 511 11.396 8.505 9.220 -0.0307 0.6550 -0.1266 +15040TIP3 H1 512 11.434 8.526 9.135 0.2012 2.2006 0.3306 +15040TIP3 H2 513 11.302 8.523 9.209 0.1901 2.2116 0.3118 +15041TIP3 OH2 514 5.447 6.828 11.190 0.3924 -0.5143 0.3804 +15041TIP3 H1 515 5.533 6.831 11.232 0.0753 1.3357 0.9675 +15041TIP3 H2 516 5.387 6.799 11.259 0.2958 -0.2222 0.4195 +15042TIP3 OH2 517 4.869 5.362 14.046 -0.0702 -0.3786 -0.2301 +15042TIP3 H1 518 4.841 5.432 13.987 -0.2473 -0.6118 -0.4239 +15042TIP3 H2 519 4.942 5.320 14.001 1.2493 0.8161 0.6759 +15043TIP3 OH2 520 2.106 4.540 13.831 1.2776 -0.2185 -0.3984 +15043TIP3 H1 521 2.064 4.454 13.823 3.0374 -0.9595 -2.5502 +15043TIP3 H2 522 2.033 4.601 13.832 0.0333 -1.6322 -0.6036 +15044TIP3 OH2 523 2.519 1.622 15.721 0.1208 0.4356 -0.1397 +15044TIP3 H1 524 2.609 1.591 15.727 0.8322 2.4425 0.4041 +15044TIP3 H2 525 2.492 1.637 15.811 -1.7229 -2.4597 -0.0713 +15045TIP3 OH2 526 7.992 10.555 16.256 -0.5509 0.2934 0.5741 +15045TIP3 H1 527 8.030 10.553 16.344 -2.2268 -0.0960 1.3507 +15045TIP3 H2 528 7.898 10.568 16.272 -0.7230 1.7129 -1.2332 +15046TIP3 OH2 529 3.165 8.543 8.459 0.0832 0.2641 0.2969 +15046TIP3 H1 530 3.180 8.480 8.530 1.7914 -0.2647 -0.4911 +15046TIP3 H2 531 3.188 8.627 8.497 0.3086 0.0759 0.5862 +15047TIP3 OH2 532 6.664 7.063 10.812 0.0663 -0.2797 0.2139 +15047TIP3 H1 533 6.576 7.050 10.849 0.0386 -0.7530 -0.0077 +15047TIP3 H2 534 6.723 7.039 10.883 0.0139 -0.6094 0.1481 +15048TIP3 OH2 535 5.459 9.339 12.982 -0.0580 0.3937 0.5040 +15048TIP3 H1 536 5.511 9.375 12.910 -0.9359 0.4134 -0.1368 +15048TIP3 H2 537 5.463 9.244 12.969 -2.8533 0.4392 -1.5523 +15049TIP3 OH2 538 0.637 10.371 11.673 0.1519 -0.0905 -0.1056 +15049TIP3 H1 539 0.551 10.332 11.657 0.2009 -0.0324 -0.5314 +15049TIP3 H2 540 0.653 10.426 11.596 0.7807 -0.4752 -0.2588 +15050TIP3 OH2 541 2.469 3.038 8.935 -0.0480 -0.7329 0.1638 +15050TIP3 H1 542 2.545 3.076 8.892 -0.3381 -0.0031 0.2798 +15050TIP3 H2 543 2.502 3.001 9.016 -0.1994 1.9799 1.5714 +15051TIP3 OH2 544 7.195 10.457 14.412 -0.0463 -0.8250 -0.2664 +15051TIP3 H1 545 7.261 10.394 14.443 0.7005 -0.6415 -1.4196 +15051TIP3 H2 546 7.146 10.409 14.345 0.8299 -0.0751 -1.4897 +15052TIP3 OH2 547 11.567 1.211 13.501 -0.4420 -0.1243 -0.0805 +15052TIP3 H1 548 11.498 1.224 13.567 -2.7235 -1.6065 -2.0273 +15052TIP3 H2 549 11.644 1.186 13.552 -1.7894 -0.1087 2.0921 +15053TIP3 OH2 550 2.032 7.273 11.470 0.5751 0.9029 0.5776 +15053TIP3 H1 551 2.121 7.275 11.505 0.0335 2.0999 2.0002 +15053TIP3 H2 552 1.981 7.226 11.536 -0.0095 0.9444 0.1661 +15054TIP3 OH2 553 1.661 9.728 10.810 -0.8654 -0.5878 0.4333 +15054TIP3 H1 554 1.712 9.807 10.792 -0.1124 -1.0608 0.4336 +15054TIP3 H2 555 1.698 9.694 10.891 -1.0773 -1.0218 0.3510 +15055TIP3 OH2 556 0.488 8.741 13.929 0.4861 -0.2953 -0.0425 +15055TIP3 H1 557 0.549 8.667 13.925 -0.3550 -0.9569 -2.1659 +15055TIP3 H2 558 0.401 8.700 13.936 -0.0338 0.4159 -1.7946 +15056TIP3 OH2 559 3.472 5.191 13.473 0.2573 0.4344 -0.2671 +15056TIP3 H1 560 3.491 5.270 13.423 0.6921 0.4203 -0.1264 +15056TIP3 H2 561 3.464 5.222 13.564 1.3651 0.1877 -0.0738 +15057TIP3 OH2 562 7.817 2.656 14.679 0.2234 0.4968 0.0826 +15057TIP3 H1 563 7.751 2.705 14.632 -0.2033 0.8342 1.0109 +15057TIP3 H2 564 7.780 2.642 14.766 0.9030 -0.2860 0.2687 +15058TIP3 OH2 565 6.160 2.148 15.655 0.1070 -0.6851 -0.8146 +15058TIP3 H1 566 6.098 2.186 15.717 2.4672 0.3084 1.1313 +15058TIP3 H2 567 6.127 2.173 15.569 -1.5819 0.7161 0.1823 +15059TIP3 OH2 568 2.076 3.039 10.583 -0.2202 0.5966 -0.0043 +15059TIP3 H1 569 2.053 3.112 10.525 0.9997 0.0834 -1.2100 +15059TIP3 H2 570 2.055 2.960 10.532 -3.1636 -0.0179 1.9313 +15060TIP3 OH2 571 6.615 3.277 13.419 0.2199 0.3855 -0.2191 +15060TIP3 H1 572 6.641 3.350 13.476 -1.4020 0.7130 0.1463 +15060TIP3 H2 573 6.519 3.274 13.426 0.2560 -2.1593 0.2607 +15061TIP3 OH2 574 4.373 11.575 8.812 0.4676 -0.1434 -0.5465 +15061TIP3 H1 575 4.457 11.535 8.791 1.2933 2.3188 -2.3501 +15061TIP3 H2 576 4.312 11.540 8.747 0.6183 -0.2075 -0.6528 +15062TIP3 OH2 577 10.373 3.666 10.844 0.2008 0.6415 -0.0259 +15062TIP3 H1 578 10.401 3.757 10.851 -0.4603 0.7395 3.2430 +15062TIP3 H2 579 10.452 3.614 10.859 0.1302 0.7873 0.9674 +15063TIP3 OH2 580 10.678 1.736 19.710 0.4613 -0.1915 -0.1393 +15063TIP3 H1 581 10.682 1.641 19.702 -1.1746 -0.1384 -2.9703 +15063TIP3 H2 582 10.745 1.768 19.650 0.2845 0.4455 -0.0050 +15064TIP3 OH2 583 5.991 8.306 12.460 0.7376 -0.0371 0.3485 +15064TIP3 H1 584 5.896 8.310 12.467 0.7998 -0.1049 1.2902 +15064TIP3 H2 585 6.016 8.229 12.509 1.1384 -1.2394 -1.6429 +15065TIP3 OH2 586 1.528 10.354 12.432 -0.1293 -0.4950 -0.1999 +15065TIP3 H1 587 1.465 10.393 12.373 0.6074 1.5371 0.2802 +15065TIP3 H2 588 1.495 10.375 12.520 2.1373 2.4987 0.1097 +15066TIP3 OH2 589 7.960 7.154 15.494 0.1548 0.5869 -0.3148 +15066TIP3 H1 590 8.017 7.223 15.461 0.8357 0.1926 0.0366 +15066TIP3 H2 591 7.873 7.178 15.461 0.1177 2.3462 0.9034 +15067TIP3 OH2 592 9.196 4.276 15.375 0.0378 -0.1526 0.5110 +15067TIP3 H1 593 9.164 4.338 15.440 0.2176 -0.8432 1.2772 +15067TIP3 H2 594 9.121 4.258 15.319 -0.1993 0.2164 0.7116 +15068TIP3 OH2 595 5.217 2.699 9.354 -0.1495 0.0333 0.6318 +15068TIP3 H1 596 5.285 2.666 9.295 0.2585 -1.5880 1.9052 +15068TIP3 H2 597 5.136 2.658 9.323 0.0559 -0.7718 1.1109 +15069TIP3 OH2 598 4.435 5.781 14.503 -0.1202 0.1075 -0.7834 +15069TIP3 H1 599 4.513 5.751 14.456 0.9927 -0.6670 1.4134 +15069TIP3 H2 600 4.391 5.840 14.441 0.8911 -1.2928 -2.9759 +15070TIP3 OH2 601 7.997 1.980 13.981 0.0588 -0.2803 -0.7261 +15070TIP3 H1 602 8.012 2.074 13.974 -1.9132 0.1643 0.2615 +15070TIP3 H2 603 8.083 1.940 13.969 1.3327 1.7548 1.0129 +15071TIP3 OH2 604 0.420 0.547 7.912 0.1675 0.5931 0.0857 +15071TIP3 H1 605 0.460 0.487 7.975 -0.2021 -0.0205 -0.2525 +15071TIP3 H2 606 0.377 0.490 7.849 0.8762 1.1895 -0.9660 +15072TIP3 OH2 607 2.374 4.394 9.351 -0.5454 0.0551 -0.1148 +15072TIP3 H1 608 2.327 4.393 9.267 1.8590 -1.1151 -1.5571 +15072TIP3 H2 609 2.433 4.319 9.346 1.6899 1.5848 1.4182 +15073TIP3 OH2 610 6.527 10.301 13.568 0.3223 0.2744 0.1052 +15073TIP3 H1 611 6.597 10.240 13.592 -0.3411 -0.5559 0.0021 +15073TIP3 H2 612 6.549 10.382 13.613 1.1195 -0.1094 0.4269 +15074TIP3 OH2 613 5.799 5.488 13.806 -0.2653 -0.2253 -0.4154 +15074TIP3 H1 614 5.869 5.504 13.869 -0.6823 -0.3828 0.0974 +15074TIP3 H2 615 5.843 5.448 13.731 0.4450 1.1942 -0.7947 +15075TIP3 OH2 616 1.861 10.742 14.805 0.5031 0.0171 0.3369 +15075TIP3 H1 617 1.782 10.690 14.822 0.4051 -0.4320 -1.3434 +15075TIP3 H2 618 1.833 10.833 14.818 0.6762 -0.2454 3.3071 +15076TIP3 OH2 619 2.976 8.391 8.915 -0.6341 0.6301 0.4019 +15076TIP3 H1 620 2.942 8.479 8.931 -1.8719 0.7236 -2.1661 +15076TIP3 H2 621 2.916 8.353 8.851 0.8275 -1.4767 0.1530 +15077TIP3 OH2 622 5.976 5.883 14.212 0.4347 -0.0191 0.5532 +15077TIP3 H1 623 5.937 5.966 14.185 0.2312 -1.0264 -2.6548 +15077TIP3 H2 624 5.909 5.817 14.196 0.6462 -0.9121 2.8839 +15078TIP3 OH2 625 1.006 0.923 12.761 -0.1666 0.4498 0.2479 +15078TIP3 H1 626 0.920 0.948 12.728 -0.8307 -1.1025 0.7143 +15078TIP3 H2 627 0.992 0.840 12.806 2.0587 -1.3954 -2.1310 +15079TIP3 OH2 628 3.964 9.554 15.688 -0.2184 -0.3055 0.2577 +15079TIP3 H1 629 3.874 9.522 15.681 -0.0870 -0.3425 -2.7070 +15079TIP3 H2 630 3.998 9.550 15.598 2.2711 1.0838 1.0280 +15080TIP3 OH2 631 5.795 5.368 14.556 -0.5382 0.2618 0.0778 +15080TIP3 H1 632 5.797 5.463 14.545 -1.6067 0.4107 0.9424 +15080TIP3 H2 633 5.872 5.336 14.510 1.0922 1.7375 1.6522 +15081TIP3 OH2 634 3.781 4.242 8.139 -0.0586 0.3511 0.7903 +15081TIP3 H1 635 3.711 4.179 8.127 -0.7304 1.0219 1.1112 +15081TIP3 H2 636 3.786 4.289 8.056 0.8436 -0.4973 0.3400 +15082TIP3 OH2 637 6.787 0.839 8.180 -0.0010 -0.0335 -0.0375 +15082TIP3 H1 638 6.795 0.859 8.274 3.1344 -1.2096 0.0920 +15082TIP3 H2 639 6.807 0.921 8.136 0.2862 0.1050 0.3460 +15083TIP3 OH2 640 0.585 6.666 8.386 0.1666 -0.4292 0.2857 +15083TIP3 H1 641 0.541 6.581 8.389 -2.2058 0.6835 -0.5023 +15083TIP3 H2 642 0.628 6.667 8.300 0.0459 -0.7415 0.2181 +15084TIP3 OH2 643 11.163 8.927 12.386 -0.3673 0.0093 -0.2273 +15084TIP3 H1 644 11.117 9.008 12.409 0.2102 -0.1897 1.7675 +15084TIP3 H2 645 11.175 8.932 12.291 -1.0557 1.8727 -0.2427 +15085TIP3 OH2 646 0.814 4.817 9.941 0.7594 -0.6994 -0.1157 +15085TIP3 H1 647 0.760 4.879 9.990 0.1626 -1.2667 -0.0442 +15085TIP3 H2 648 0.821 4.856 9.854 2.1166 0.4854 0.4869 +15086TIP3 OH2 649 7.508 6.747 9.769 -0.6629 -0.2128 -0.2447 +15086TIP3 H1 650 7.476 6.761 9.858 -0.4198 0.0124 -0.1931 +15086TIP3 H2 651 7.535 6.833 9.738 1.7747 -0.6351 0.4426 +15087TIP3 OH2 652 7.659 2.569 11.840 -0.0930 0.1954 -0.2438 +15087TIP3 H1 653 7.674 2.557 11.934 -0.6537 1.1850 -0.0191 +15087TIP3 H2 654 7.571 2.607 11.835 0.1369 0.6147 -1.1417 +15088TIP3 OH2 655 5.456 8.196 8.574 0.4476 -0.7031 -0.2218 +15088TIP3 H1 656 5.510 8.158 8.643 -0.1053 -2.5188 -0.7472 +15088TIP3 H2 657 5.519 8.241 8.517 1.0788 -0.5455 0.5727 +15089TIP3 OH2 658 6.091 7.308 11.179 -0.9591 0.6000 -0.2728 +15089TIP3 H1 659 6.056 7.219 11.184 -1.7138 0.8043 -1.5354 +15089TIP3 H2 660 6.077 7.343 11.267 2.3463 -1.5331 1.3213 +15090TIP3 OH2 661 2.092 4.560 12.203 -0.0215 -0.6385 -0.4932 +15090TIP3 H1 662 2.155 4.619 12.163 0.3756 -1.0461 -0.4778 +15090TIP3 H2 663 2.131 4.535 12.286 -1.2763 0.9773 0.6494 +15091TIP3 OH2 664 1.148 5.245 12.131 0.2291 0.2619 -0.2631 +15091TIP3 H1 665 1.188 5.322 12.170 -2.8367 1.4431 0.8421 +15091TIP3 H2 666 1.099 5.279 12.056 -0.4131 -0.7344 -0.3168 +15092TIP3 OH2 667 7.831 8.575 8.558 -0.0925 0.0994 -0.2541 +15092TIP3 H1 668 7.836 8.484 8.589 0.0573 -0.4507 -1.7998 +15092TIP3 H2 669 7.811 8.567 8.465 2.7476 1.5495 -1.1141 +15093TIP3 OH2 670 8.354 7.638 11.979 -0.0129 -0.4572 -0.2094 +15093TIP3 H1 671 8.374 7.731 11.966 -1.7594 -0.1348 -0.7633 +15093TIP3 H2 672 8.429 7.605 12.029 -0.7243 1.8963 2.7093 +15094TIP3 OH2 673 0.149 5.322 13.882 0.0370 0.3208 -0.0419 +15094TIP3 H1 674 0.144 5.417 13.889 1.5753 0.3802 1.0049 +15094TIP3 H2 675 0.136 5.290 13.971 2.2822 -0.2202 0.1715 +15095TIP3 OH2 676 5.850 1.846 8.893 -0.2785 -0.2561 -0.4533 +15095TIP3 H1 677 5.845 1.934 8.856 0.4359 -0.1635 -0.3520 +15095TIP3 H2 678 5.824 1.856 8.984 -1.5043 -0.3909 -0.7636 +15096TIP3 OH2 679 0.222 8.231 15.339 -0.2470 0.5098 -0.0243 +15096TIP3 H1 680 0.288 8.285 15.295 0.8885 -1.2677 -0.6042 +15096TIP3 H2 681 0.215 8.268 15.427 1.1400 1.0383 -0.1174 +15097TIP3 OH2 682 8.938 6.536 15.178 0.3339 -0.2793 -0.1377 +15097TIP3 H1 683 8.987 6.618 15.177 -0.9651 0.5275 0.5403 +15097TIP3 H2 684 9.000 6.471 15.144 1.0564 1.1434 -1.6429 +15098TIP3 OH2 685 4.526 5.506 10.194 0.1242 0.8730 0.2101 +15098TIP3 H1 686 4.554 5.575 10.255 0.9717 1.0023 -0.3168 +15098TIP3 H2 687 4.561 5.426 10.232 -0.2545 0.8116 0.4429 +15099TIP3 OH2 688 2.674 5.653 10.171 -0.2016 0.1700 0.1573 +15099TIP3 H1 689 2.681 5.606 10.088 -2.0697 0.8902 -0.4749 +15099TIP3 H2 690 2.659 5.585 10.236 1.2409 -0.4010 -0.0663 +15100TIP3 OH2 691 5.435 10.944 11.736 0.0735 0.3650 -0.2599 +15100TIP3 H1 692 5.434 10.969 11.644 0.3297 -0.2184 -0.4271 +15100TIP3 H2 693 5.367 10.997 11.777 0.7552 1.4928 -0.5515 +15101TIP3 OH2 694 3.491 7.220 9.633 0.0906 0.3654 0.2310 +15101TIP3 H1 695 3.571 7.169 9.623 -0.1831 0.2485 -1.7831 +15101TIP3 H2 696 3.484 7.236 9.727 1.6910 -0.8621 0.5980 +15102TIP3 OH2 697 2.213 11.047 11.738 0.0966 0.3511 -0.2830 +15102TIP3 H1 698 2.132 11.020 11.695 -0.1553 1.4300 -0.5243 +15102TIP3 H2 699 2.254 11.108 11.676 -0.0832 1.6474 0.8210 +15103TIP3 OH2 700 8.198 1.490 13.796 0.8171 0.0082 -0.3553 +15103TIP3 H1 701 8.153 1.424 13.744 1.6535 -2.0775 1.3918 +15103TIP3 H2 702 8.161 1.480 13.884 0.1093 2.7660 -0.2731 +15104TIP3 OH2 703 9.681 11.079 14.890 -0.1490 -0.1934 -0.5618 +15104TIP3 H1 704 9.760 11.046 14.847 -0.1968 0.3834 -1.1058 +15104TIP3 H2 705 9.624 11.106 14.818 -0.6593 -0.1858 -0.1602 +15105TIP3 OH2 706 0.827 4.224 14.194 -0.2283 -0.1229 -0.4254 +15105TIP3 H1 707 0.892 4.233 14.125 1.3208 0.4975 1.0530 +15105TIP3 H2 708 0.789 4.311 14.202 -0.3498 -0.1754 -0.4276 +15106TIP3 OH2 709 11.153 1.476 12.736 0.1934 0.4135 -0.4257 +15106TIP3 H1 710 11.145 1.538 12.809 2.1786 1.0441 -0.6732 +15106TIP3 H2 711 11.247 1.474 12.717 -0.0028 -1.5722 -1.4116 +15107TIP3 OH2 712 10.376 6.603 14.709 -0.5260 0.1738 -0.0441 +15107TIP3 H1 713 10.371 6.587 14.804 -0.5280 2.5542 0.4329 +15107TIP3 H2 714 10.469 6.600 14.689 -0.4503 0.5465 0.2322 +15108TIP3 OH2 715 7.840 3.544 10.936 0.0586 -0.9527 -0.3227 +15108TIP3 H1 716 7.746 3.527 10.930 0.1865 -1.3002 -1.8669 +15108TIP3 H2 717 7.850 3.636 10.910 0.1291 -0.8370 0.1015 +15109TIP3 OH2 718 4.200 0.931 16.348 0.1374 -0.1086 -0.4280 +15109TIP3 H1 719 4.148 1.008 16.371 0.3790 -0.0735 0.0066 +15109TIP3 H2 720 4.244 0.906 16.429 -0.4672 -1.1198 -0.3909 +15110TIP3 OH2 721 5.764 0.828 11.639 -0.2818 0.3756 -0.7758 +15110TIP3 H1 722 5.719 0.787 11.565 -1.7709 0.8235 -0.1484 +15110TIP3 H2 723 5.704 0.895 11.670 1.2967 1.7514 -0.5585 +15111TIP3 OH2 724 8.944 5.385 11.487 0.4820 0.2835 -0.1438 +15111TIP3 H1 725 8.943 5.291 11.501 -0.9186 0.4982 1.4017 +15111TIP3 H2 726 8.860 5.405 11.445 0.3689 0.9498 0.3776 +15112TIP3 OH2 727 2.793 3.735 13.954 -0.0726 0.2674 0.0388 +15112TIP3 H1 728 2.794 3.722 14.049 -0.6936 -2.1512 -0.2296 +15112TIP3 H2 729 2.758 3.824 13.942 -1.7422 -0.0463 2.0373 +15113TIP3 OH2 730 10.997 5.658 9.726 -0.2993 0.2546 -0.3155 +15113TIP3 H1 731 10.951 5.634 9.807 0.1164 -0.1510 -0.2007 +15113TIP3 H2 732 11.006 5.754 9.731 0.5458 0.1410 0.5571 +15114TIP3 OH2 733 3.408 7.590 7.681 -0.6424 -0.1788 0.0691 +15114TIP3 H1 734 3.406 7.514 7.740 1.3105 0.0680 0.5058 +15114TIP3 H2 735 3.429 7.664 7.738 -1.4061 0.5354 -0.5388 +15115TIP3 OH2 736 9.690 10.515 13.608 0.5429 -0.7890 -0.3574 +15115TIP3 H1 737 9.620 10.450 13.608 0.7732 -1.1872 2.6645 +15115TIP3 H2 738 9.646 10.598 13.621 0.3578 -0.3922 -2.9714 +15116TIP3 OH2 739 11.453 8.445 10.156 0.7672 -0.3716 -0.7296 +15116TIP3 H1 740 11.416 8.502 10.088 0.8264 0.7846 0.1614 +15116TIP3 H2 741 11.547 8.449 10.142 0.7540 -0.4758 -0.8463 +15117TIP3 OH2 742 6.503 5.597 10.591 -0.3655 -0.5053 0.1736 +15117TIP3 H1 743 6.560 5.652 10.538 0.9594 -1.7060 0.2915 +15117TIP3 H2 744 6.507 5.636 10.679 0.3256 -0.6260 0.1953 +15118TIP3 OH2 745 4.286 9.889 14.917 0.4335 -0.3980 -0.5775 +15118TIP3 H1 746 4.324 9.899 14.829 1.8038 0.4111 0.0838 +15118TIP3 H2 747 4.252 9.975 14.939 0.0489 -0.6109 -0.3238 +15119TIP3 OH2 748 5.629 10.375 11.044 0.4799 0.5674 0.4211 +15119TIP3 H1 749 5.713 10.389 11.087 0.0786 -1.6685 2.1277 +15119TIP3 H2 750 5.648 10.311 10.975 0.2445 0.2923 0.6093 +15120TIP3 OH2 751 2.448 8.803 10.528 -0.4064 0.1158 -0.0174 +15120TIP3 H1 752 2.388 8.729 10.525 0.2782 -0.4542 0.0703 +15120TIP3 H2 753 2.409 8.868 10.469 -1.5098 0.0858 0.6380 +15121TIP3 OH2 754 10.694 2.418 15.358 -0.3148 -0.1465 -0.0279 +15121TIP3 H1 755 10.777 2.448 15.321 -0.4318 -0.6243 -0.6890 +15121TIP3 H2 756 10.697 2.447 15.449 0.7812 -0.5488 0.0833 +15122TIP3 OH2 757 11.207 2.805 12.672 0.1075 0.1398 -0.0604 +15122TIP3 H1 758 11.133 2.856 12.639 -1.2222 -1.5418 0.1787 +15122TIP3 H2 759 11.250 2.771 12.594 -1.2012 -1.3193 -0.1880 +15123TIP3 OH2 760 7.105 4.881 12.584 -0.5012 0.8997 -0.2645 +15123TIP3 H1 761 7.038 4.816 12.561 1.0442 -0.6925 -0.4739 +15123TIP3 H2 762 7.059 4.965 12.580 -2.2993 -0.0635 -1.1243 +15124TIP3 OH2 763 8.984 8.045 12.338 0.4288 -0.1715 -0.9099 +15124TIP3 H1 764 9.066 8.094 12.331 -0.1910 0.7449 -2.2455 +15124TIP3 H2 765 9.006 7.956 12.310 1.0194 0.0075 -1.0130 +15125TIP3 OH2 766 7.697 8.193 9.177 -0.3293 -0.0526 -0.8909 +15125TIP3 H1 767 7.685 8.118 9.236 -0.5418 -0.5045 -1.4832 +15125TIP3 H2 768 7.640 8.173 9.102 0.4135 0.1883 -1.5384 +15126TIP3 OH2 769 6.089 10.366 8.971 0.0528 0.2735 -0.0645 +15126TIP3 H1 770 6.015 10.309 8.950 0.0958 -0.2489 1.0943 +15126TIP3 H2 771 6.138 10.374 8.889 -1.1984 0.5040 -0.8083 +15127TIP3 OH2 772 4.105 8.553 10.021 0.1250 0.2379 -0.6192 +15127TIP3 H1 773 4.106 8.460 10.000 -0.9412 0.4410 -1.6530 +15127TIP3 H2 774 4.036 8.562 10.086 0.6063 0.2391 -0.0980 +15128TIP3 OH2 775 10.123 2.022 12.736 0.6796 -0.2059 -0.6649 +15128TIP3 H1 776 10.095 2.108 12.706 0.8720 -0.1259 -0.6193 +15128TIP3 H2 777 10.067 2.004 12.811 1.6549 0.5576 0.2779 +15129TIP3 OH2 778 5.733 6.220 8.900 -0.6794 -0.4228 0.5928 +15129TIP3 H1 779 5.795 6.170 8.953 -0.5553 -0.3981 0.4735 +15129TIP3 H2 780 5.697 6.285 8.961 -1.2162 -0.9745 0.8715 +15130TIP3 OH2 781 11.138 1.644 9.408 0.7639 0.3516 -0.1966 +15130TIP3 H1 782 11.178 1.628 9.494 0.4594 0.1863 -0.0833 +15130TIP3 H2 783 11.044 1.629 9.422 0.5355 1.6439 -0.2413 +15131TIP3 OH2 784 6.380 2.019 11.056 0.3369 -0.0643 0.0169 +15131TIP3 H1 785 6.355 2.100 11.102 -2.1361 -1.0022 0.4781 +15131TIP3 H2 786 6.320 2.014 10.982 -0.0768 -1.8404 0.4327 +15132TIP3 OH2 787 6.336 4.858 12.199 0.2659 0.0596 0.4465 +15132TIP3 H1 788 6.291 4.942 12.194 0.9219 0.4003 0.1448 +15132TIP3 H2 789 6.270 4.797 12.232 -0.2511 0.6639 0.5426 +15133TIP3 OH2 790 3.482 6.982 12.280 0.4104 -0.6296 -0.3906 +15133TIP3 H1 791 3.437 7.047 12.226 1.0948 0.4322 0.2842 +15133TIP3 H2 792 3.416 6.953 12.342 0.4288 0.3760 0.1178 +15134TIP3 OH2 793 7.531 5.631 11.071 0.7130 0.1867 0.2496 +15134TIP3 H1 794 7.474 5.597 11.002 -0.2362 -3.7229 2.6355 +15134TIP3 H2 795 7.578 5.703 11.030 -3.3096 1.3690 -2.9369 +15135TIP3 OH2 796 1.522 9.739 8.478 -0.3840 -0.3627 0.4758 +15135TIP3 H1 797 1.599 9.779 8.518 0.8011 -1.1727 -0.9303 +15135TIP3 H2 798 1.455 9.807 8.484 0.8718 0.9351 0.3765 +15136TIP3 OH2 799 4.279 10.910 13.771 0.0505 -0.8750 0.0439 +15136TIP3 H1 800 4.270 11.000 13.739 0.6862 -0.0642 1.9923 +15136TIP3 H2 801 4.358 10.876 13.729 0.8567 0.1550 0.6717 +15137TIP3 OH2 802 0.689 5.682 11.919 0.0037 0.1845 0.1707 +15137TIP3 H1 803 0.729 5.603 11.954 1.3207 0.9877 0.5630 +15137TIP3 H2 804 0.673 5.737 11.996 -0.1359 0.6287 -0.1706 +15138TIP3 OH2 805 4.562 0.848 12.306 -0.1650 -0.1068 -0.4611 +15138TIP3 H1 806 4.652 0.828 12.329 -0.5107 -0.8325 0.3200 +15138TIP3 H2 807 4.536 0.777 12.246 -0.8845 -1.1757 1.0424 +15139TIP3 OH2 808 10.425 7.011 9.196 0.2097 -0.0597 0.5672 +15139TIP3 H1 809 10.388 6.964 9.122 -0.1211 -0.7051 1.1372 +15139TIP3 H2 810 10.350 7.032 9.252 0.5019 0.0583 0.9203 +15140TIP3 OH2 811 5.798 1.601 8.408 -0.2047 -0.7081 -0.1819 +15140TIP3 H1 812 5.807 1.685 8.363 -3.0776 -0.4804 -0.5657 +15140TIP3 H2 813 5.812 1.536 8.339 -1.7127 -0.4064 -0.8272 +15141TIP3 OH2 814 4.244 9.624 8.396 0.0628 -0.3097 -0.2001 +15141TIP3 H1 815 4.309 9.598 8.462 -0.2811 -0.9644 -0.1188 +15141TIP3 H2 816 4.161 9.593 8.431 -0.0936 -0.8969 -1.0691 +15142TIP3 OH2 817 11.669 3.253 7.934 -0.4660 -0.6103 0.1599 +15142TIP3 H1 818 11.622 3.306 7.870 -1.3589 1.2147 2.2143 +15142TIP3 H2 819 11.762 3.273 7.919 -0.7214 0.5271 0.0642 +15143TIP3 OH2 820 11.693 9.722 14.306 -0.1546 -0.1559 -0.2196 +15143TIP3 H1 821 11.720 9.762 14.389 -0.9110 -1.0103 0.4682 +15143TIP3 H2 822 11.678 9.796 14.247 1.8077 0.4150 -0.0702 +15144TIP3 OH2 823 0.777 7.595 8.950 0.3612 -0.2126 -0.1176 +15144TIP3 H1 824 0.752 7.625 9.037 -0.7560 -0.7985 -0.2145 +15144TIP3 H2 825 0.801 7.674 8.903 0.5006 0.1627 0.5765 +15145TIP3 OH2 826 2.416 8.359 14.741 0.3667 -0.3379 -0.1492 +15145TIP3 H1 827 2.430 8.453 14.752 -0.8771 -0.2961 1.2845 +15145TIP3 H2 828 2.496 8.319 14.773 1.2004 0.2159 -1.4181 +15146TIP3 OH2 829 4.519 7.811 15.424 0.3335 -0.1893 0.2368 +15146TIP3 H1 830 4.502 7.763 15.505 -0.3238 0.0514 0.2500 +15146TIP3 H2 831 4.465 7.767 15.359 0.9205 -0.4292 -0.0936 +15147TIP3 OH2 832 10.915 6.402 10.095 0.1174 0.1158 -0.0161 +15147TIP3 H1 833 10.832 6.421 10.138 0.4063 0.6883 0.3069 +15147TIP3 H2 834 10.965 6.483 10.104 0.7390 -0.2501 -0.1440 +15148TIP3 OH2 835 7.714 3.733 13.039 0.7634 -0.8332 0.2570 +15148TIP3 H1 836 7.695 3.795 12.969 0.1107 -1.7016 -0.3524 +15148TIP3 H2 837 7.757 3.785 13.107 0.1975 0.2868 -0.2266 +15149TIP3 OH2 838 5.863 3.475 15.356 -0.7617 -0.4632 -0.7216 +15149TIP3 H1 839 5.839 3.414 15.426 -1.4604 0.6114 0.0167 +15149TIP3 H2 840 5.934 3.528 15.393 -0.7569 -0.2538 -1.0254 +15150TIP3 OH2 841 7.596 6.325 14.317 0.3250 -0.3772 -0.7688 +15150TIP3 H1 842 7.557 6.240 14.299 -2.5186 1.1553 -2.6140 +15150TIP3 H2 843 7.529 6.371 14.368 2.5999 0.2057 1.9634 +15151TIP3 OH2 844 5.469 8.490 10.817 -0.1763 -1.1618 -0.3662 +15151TIP3 H1 845 5.375 8.509 10.817 -0.3547 -1.8598 -1.8877 +15151TIP3 H2 846 5.474 8.398 10.844 0.2722 -0.5390 1.8469 +15152TIP3 OH2 847 6.359 7.515 9.093 0.3899 0.1542 -0.2623 +15152TIP3 H1 848 6.272 7.476 9.098 0.2469 0.4972 -0.0176 +15152TIP3 H2 849 6.380 7.516 9.000 0.7819 -1.3339 -0.2150 +15153TIP3 OH2 850 3.270 10.388 7.962 -0.2936 0.4869 0.0985 +15153TIP3 H1 851 3.271 10.318 8.027 -1.1582 0.6801 0.3229 +15153TIP3 H2 852 3.312 10.462 8.006 3.1389 -0.6067 -1.0106 +15154TIP3 OH2 853 8.051 3.903 10.115 -0.1366 -0.2354 -0.0898 +15154TIP3 H1 854 8.109 3.944 10.050 1.6635 -1.2720 0.7783 +15154TIP3 H2 855 8.046 3.812 10.087 -3.2694 0.2440 -1.4277 +15155TIP3 OH2 856 0.420 8.010 9.313 0.2751 0.1517 -0.3604 +15155TIP3 H1 857 0.346 8.060 9.279 -1.0155 -1.6949 -0.4077 +15155TIP3 H2 858 0.385 7.964 9.389 0.9280 -1.8975 -1.2264 +15156TIP3 OH2 859 0.559 6.664 7.847 -0.1674 -0.0579 -0.5591 +15156TIP3 H1 860 0.624 6.732 7.830 0.3208 -0.7262 -1.4278 +15156TIP3 H2 861 0.512 6.655 7.764 0.1296 -1.1438 -0.6233 +15157TIP3 OH2 862 6.701 9.061 11.251 1.1346 -0.6940 -0.1531 +15157TIP3 H1 863 6.630 9.094 11.306 0.1719 -1.4943 -0.8823 +15157TIP3 H2 864 6.664 9.058 11.162 2.0211 -1.2793 -0.5235 +15158TIP3 OH2 865 0.458 0.841 12.930 -0.7268 -0.1294 0.2588 +15158TIP3 H1 866 0.526 0.791 12.886 -1.8288 -1.5266 0.0500 +15158TIP3 H2 867 0.404 0.877 12.858 -0.5211 0.5387 0.4288 +15159TIP3 OH2 868 11.481 8.589 12.602 -0.2457 0.3521 0.0290 +15159TIP3 H1 869 11.544 8.567 12.534 0.4503 0.2157 0.6979 +15159TIP3 H2 870 11.395 8.578 12.560 -0.0632 -4.0136 0.2705 +15160TIP3 OH2 871 8.903 11.146 11.989 -0.3790 -0.1067 -0.1654 +15160TIP3 H1 872 8.892 11.123 11.896 -1.4360 0.6330 -0.2445 +15160TIP3 H2 873 8.969 11.215 11.989 -1.9248 1.4387 -0.6274 +15161TIP3 OH2 874 11.490 11.583 9.211 -0.0799 -0.4087 -0.1776 +15161TIP3 H1 875 11.523 11.644 9.146 -0.6043 0.8984 0.7487 +15161TIP3 H2 876 11.544 11.505 9.200 1.0562 0.4580 -0.9248 +15162TIP3 OH2 877 1.718 2.490 14.671 -0.0609 -0.2925 0.9041 +15162TIP3 H1 878 1.795 2.465 14.620 0.3323 1.4846 0.5558 +15162TIP3 H2 879 1.752 2.548 14.738 -1.4757 4.6157 -2.1427 +15163TIP3 OH2 880 7.764 9.306 8.268 -0.0520 0.3695 0.0175 +15163TIP3 H1 881 7.843 9.307 8.214 0.6846 -0.9541 1.0045 +15163TIP3 H2 882 7.695 9.335 8.210 1.1094 1.3577 -0.9389 +15164TIP3 OH2 883 4.661 6.123 13.882 0.1951 -0.6168 -0.1189 +15164TIP3 H1 884 4.677 6.055 13.946 0.5667 -0.5440 -0.1314 +15164TIP3 H2 885 4.747 6.163 13.867 0.3151 -1.2968 -1.4183 +15165TIP3 OH2 886 10.907 7.597 14.224 0.0567 0.0656 0.5681 +15165TIP3 H1 887 10.821 7.638 14.214 -0.0311 -0.5351 -1.8706 +15165TIP3 H2 888 10.902 7.518 14.170 1.6461 -0.8358 1.6504 +15166TIP3 OH2 889 8.958 10.116 14.126 0.3382 -0.3830 0.3638 +15166TIP3 H1 890 8.875 10.116 14.079 1.7152 -0.3524 -2.2708 +15166TIP3 H2 891 8.970 10.025 14.154 -0.4787 -0.4206 0.6095 +15167TIP3 OH2 892 5.210 9.468 14.039 0.1340 0.3938 -0.5070 +15167TIP3 H1 893 5.134 9.520 14.064 -0.9873 0.0836 -2.9875 +15167TIP3 H2 894 5.233 9.500 13.951 2.5797 0.1416 -0.0365 +15168TIP3 OH2 895 6.668 0.645 10.519 0.1596 -0.5355 0.2754 +15168TIP3 H1 896 6.703 0.556 10.520 0.6702 -0.3378 0.2392 +15168TIP3 H2 897 6.706 0.687 10.596 0.8030 -0.0219 -0.3066 +15169TIP3 OH2 898 5.161 0.576 8.881 -0.0992 -0.0153 0.5522 +15169TIP3 H1 899 5.148 0.485 8.856 -0.1065 -0.0383 0.6386 +15169TIP3 H2 900 5.256 0.585 8.891 -0.0585 0.1132 0.0662 +15170TIP3 OH2 901 10.806 9.112 12.460 0.4269 0.1861 0.4783 +15170TIP3 H1 902 10.896 9.133 12.434 0.5461 -0.5870 0.2276 +15170TIP3 H2 903 10.765 9.080 12.380 0.3353 -0.7517 0.8852 +15171TIP3 OH2 904 8.978 9.903 10.469 -0.3719 -0.2971 0.4888 +15171TIP3 H1 905 8.979 9.933 10.378 -2.0696 2.5437 1.2521 +15171TIP3 H2 906 9.067 9.920 10.501 -0.2168 0.2570 -0.2121 +15172TIP3 OH2 907 10.921 7.092 9.914 -0.3459 -0.1579 -0.6878 +15172TIP3 H1 908 10.833 7.119 9.938 0.5377 1.5248 0.9531 +15172TIP3 H2 909 10.955 7.164 9.862 0.8037 0.2997 0.6266 +15173TIP3 OH2 910 3.734 1.610 11.080 0.3824 0.1003 0.1559 +15173TIP3 H1 911 3.734 1.573 11.168 1.1854 0.5883 0.3741 +15173TIP3 H2 912 3.779 1.545 11.026 -0.6441 -0.4800 -0.0413 +15174TIP3 OH2 913 10.005 0.423 12.060 -0.4983 -0.2292 -0.3023 +15174TIP3 H1 914 9.982 0.484 12.129 0.3712 -1.8065 1.4594 +15174TIP3 H2 915 10.100 0.432 12.050 -0.3643 -1.2373 -0.0436 +15175TIP3 OH2 916 2.267 8.347 15.493 0.3967 -0.0522 0.5051 +15175TIP3 H1 917 2.178 8.327 15.520 -0.1027 1.6067 0.1578 +15175TIP3 H2 918 2.262 8.358 15.398 0.6652 1.4558 0.6417 +15176TIP3 OH2 919 6.252 6.110 13.750 0.0270 -0.2567 -0.5070 +15176TIP3 H1 920 6.182 6.173 13.732 -1.4020 -1.6110 0.1520 +15176TIP3 H2 921 6.331 6.153 13.717 -0.8350 1.9985 0.1736 +15177TIP3 OH2 922 8.071 10.086 10.799 -0.2589 -0.0578 0.6349 +15177TIP3 H1 923 8.103 10.120 10.882 0.3749 3.1375 -0.7625 +15177TIP3 H2 924 8.122 10.006 10.784 1.5897 0.7815 2.0595 +15178TIP3 OH2 925 8.164 10.775 15.909 -0.3311 0.0462 0.2351 +15178TIP3 H1 926 8.187 10.826 15.987 -0.7471 0.2584 0.2255 +15178TIP3 H2 927 8.234 10.711 15.900 -0.2747 0.0254 0.7847 +15179TIP3 OH2 928 4.762 7.516 10.813 0.0731 0.1433 0.4549 +15179TIP3 H1 929 4.733 7.602 10.782 -0.7588 0.6288 2.4404 +15179TIP3 H2 930 4.843 7.499 10.764 -0.7741 1.1447 -1.3865 +15180TIP3 OH2 931 2.153 4.392 14.221 -0.1969 -0.1914 0.0766 +15180TIP3 H1 932 2.207 4.320 14.255 1.5311 0.6601 -0.6971 +15180TIP3 H2 933 2.085 4.349 14.169 1.6029 -1.2879 -1.5229 +15181TIP3 OH2 934 2.604 1.359 12.837 0.1660 0.3403 0.4573 +15181TIP3 H1 935 2.527 1.317 12.800 1.5079 -2.0978 0.2619 +15181TIP3 H2 936 2.679 1.311 12.801 1.7863 2.1615 1.1766 +15182TIP3 OH2 937 3.563 6.278 13.901 0.2738 -0.8286 0.6275 +15182TIP3 H1 938 3.561 6.373 13.912 -1.1233 -0.8989 1.1788 +15182TIP3 H2 939 3.629 6.248 13.963 1.2557 -0.1760 -0.0695 +15183TIP3 OH2 940 7.153 6.646 15.250 -0.2068 -0.0667 0.0135 +15183TIP3 H1 941 7.164 6.551 15.239 0.3635 -0.0599 0.4986 +15183TIP3 H2 942 7.062 6.656 15.278 -0.0433 -0.5442 0.7342 +15184TIP3 OH2 943 2.195 1.776 8.422 -0.3215 0.1296 0.4628 +15184TIP3 H1 944 2.280 1.821 8.427 0.5203 -1.2474 -0.7061 +15184TIP3 H2 945 2.148 1.822 8.353 0.4732 -0.6219 -0.6190 +15185TIP3 OH2 946 8.994 8.352 8.567 0.0883 0.0382 -0.1454 +15185TIP3 H1 947 9.013 8.258 8.560 0.7318 0.0713 1.0009 +15185TIP3 H2 948 9.077 8.395 8.550 -0.5707 0.5473 -2.6317 +15186TIP3 OH2 949 8.692 8.579 12.940 0.2052 0.0147 0.3003 +15186TIP3 H1 950 8.779 8.617 12.927 0.2325 -0.1477 -0.0132 +15186TIP3 H2 951 8.705 8.485 12.929 -0.1974 0.0697 -0.8328 +15187TIP3 OH2 952 0.250 10.823 8.079 0.0683 -0.3412 -0.4361 +15187TIP3 H1 953 0.332 10.792 8.118 0.1601 0.3297 -0.0870 +15187TIP3 H2 954 0.182 10.795 8.141 0.1193 -0.1534 -0.2924 +15188TIP3 OH2 955 2.859 11.234 13.013 -0.5840 -0.0083 0.4762 +15188TIP3 H1 956 2.944 11.258 12.975 -0.2839 1.3974 1.9534 +15188TIP3 H2 957 2.822 11.171 12.950 1.7501 -1.0483 0.0279 +15189TIP3 OH2 958 0.693 10.903 9.348 0.3152 0.6121 -0.0256 +15189TIP3 H1 959 0.652 10.817 9.340 0.8336 0.2582 0.9872 +15189TIP3 H2 960 0.667 10.934 9.435 -1.0355 2.1139 -0.9174 +15190TIP3 OH2 961 10.588 8.711 13.396 -0.7321 0.5173 0.5125 +15190TIP3 H1 962 10.527 8.644 13.429 -1.6291 -0.4964 -2.7725 +15190TIP3 H2 963 10.643 8.664 13.334 2.4555 1.7757 2.1701 +15191TIP3 OH2 964 2.914 5.477 11.814 0.0668 -0.0807 0.4198 +15191TIP3 H1 965 2.869 5.467 11.730 -0.1956 1.3644 0.3504 +15191TIP3 H2 966 2.938 5.388 11.841 -0.3344 -0.6043 -0.9151 +15192TIP3 OH2 967 3.096 7.681 8.828 -0.0188 0.0359 0.8601 +15192TIP3 H1 968 3.095 7.586 8.827 -2.9457 -0.0302 1.3054 +15192TIP3 H2 969 3.041 7.706 8.902 -0.7162 2.0274 -0.2288 +15193TIP3 OH2 970 1.937 3.999 15.268 -0.5913 0.2486 0.2961 +15193TIP3 H1 971 1.853 3.985 15.311 -1.0370 0.8795 -0.3474 +15193TIP3 H2 972 1.932 4.088 15.235 1.3673 1.3136 2.5485 +15194TIP3 OH2 973 3.494 4.455 10.691 -0.7795 -0.0920 0.0686 +15194TIP3 H1 974 3.529 4.440 10.603 -0.1633 0.0201 0.2890 +15194TIP3 H2 975 3.571 4.465 10.746 -0.7972 5.8457 -0.3286 +15195TIP3 OH2 976 1.701 0.662 12.856 -0.0311 -0.5104 0.0862 +15195TIP3 H1 977 1.778 0.677 12.801 0.1659 0.1294 0.5262 +15195TIP3 H2 978 1.734 0.670 12.946 -0.0673 -2.8826 0.3581 +15196TIP3 OH2 979 3.832 1.470 10.499 0.0860 0.1701 0.2334 +15196TIP3 H1 980 3.740 1.488 10.521 0.1724 1.1653 -0.1594 +15196TIP3 H2 981 3.828 1.406 10.428 -0.3801 1.5429 -1.0277 +15197TIP3 OH2 982 5.738 9.751 8.870 0.1112 0.3305 -0.0862 +15197TIP3 H1 983 5.736 9.657 8.852 0.7635 0.5556 -1.5094 +15197TIP3 H2 984 5.760 9.758 8.962 1.3742 -0.9130 -0.2673 +15198TIP3 OH2 985 1.493 4.573 13.633 0.5277 -0.6666 -0.1872 +15198TIP3 H1 986 1.433 4.501 13.614 -0.4604 0.3683 -1.0584 +15198TIP3 H2 987 1.544 4.584 13.552 -0.7672 0.9582 -0.8325 +15199TIP3 OH2 988 5.458 7.379 9.426 -0.1410 0.0481 0.0229 +15199TIP3 H1 989 5.426 7.468 9.440 -0.5522 -0.2684 1.2333 +15199TIP3 H2 990 5.516 7.362 9.500 -0.9480 -1.0687 0.4380 +15200TIP3 OH2 991 2.512 6.598 10.202 0.9259 -0.0823 -0.3088 +15200TIP3 H1 992 2.450 6.526 10.195 -0.4130 1.0107 -0.0249 +15200TIP3 H2 993 2.539 6.615 10.112 0.7371 -0.4854 -0.4454 +15201TIP3 OH2 994 4.505 0.293 10.271 -0.7209 0.2853 -0.3198 +15201TIP3 H1 995 4.502 0.255 10.183 -0.4386 -0.9599 0.1855 +15201TIP3 H2 996 4.443 0.242 10.322 -0.2574 0.4376 0.4148 +15202TIP3 OH2 997 3.272 0.050 13.296 0.0333 0.0317 0.3928 +15202TIP3 H1 998 3.268 -0.045 13.291 1.6622 -0.0542 0.1680 +15202TIP3 H2 999 3.269 0.070 13.389 -2.7092 -0.0585 0.3846 +15203TIP3 OH2 1000 10.034 11.439 15.404 -0.4959 0.5022 0.6221 +15203TIP3 H1 1001 10.125 11.458 15.428 0.3865 -0.0882 -1.9249 +15203TIP3 H2 1002 9.993 11.525 15.395 0.9563 1.0358 -1.9886 +15204TIP3 OH2 1003 8.681 10.985 11.768 -0.7637 0.2314 -0.6167 +15204TIP3 H1 1004 8.595 10.979 11.727 0.2563 -1.6197 -2.7005 +15204TIP3 H2 1005 8.731 11.043 11.710 -0.6319 1.5098 0.7187 +15205TIP3 OH2 1006 9.160 8.017 8.997 -0.3513 -0.7915 0.2849 +15205TIP3 H1 1007 9.091 8.042 8.935 -0.1227 -2.1746 -0.5773 +15205TIP3 H2 1008 9.196 8.100 9.028 -0.0017 -0.0171 -1.9875 +15206TIP3 OH2 1009 8.658 11.575 12.642 0.7511 -0.5486 -0.3592 +15206TIP3 H1 1010 8.703 11.544 12.563 0.5029 -0.6345 -0.4658 +15206TIP3 H2 1011 8.729 11.591 12.705 0.9313 -0.6916 -0.5259 +15207TIP3 OH2 1012 7.739 7.917 11.096 -0.1748 0.1251 -0.1233 +15207TIP3 H1 1013 7.705 8.001 11.126 0.3757 0.3120 -0.0124 +15207TIP3 H2 1014 7.821 7.939 11.052 -0.9553 -0.1267 -1.8166 +15208TIP3 OH2 1015 1.624 2.989 11.412 -0.0060 0.4209 -0.2298 +15208TIP3 H1 1016 1.664 2.958 11.331 0.2152 -1.8443 0.6709 +15208TIP3 H2 1017 1.532 3.000 11.391 -0.1475 -1.1796 -0.5664 +15209TIP3 OH2 1018 9.249 3.251 11.770 -0.1305 -0.1468 0.0466 +15209TIP3 H1 1019 9.267 3.341 11.742 1.0594 -0.2558 0.3840 +15209TIP3 H2 1020 9.298 3.242 11.852 0.8775 -1.5086 -0.6591 +15210TIP3 OH2 1021 1.032 7.338 12.604 -0.3015 0.2346 0.9733 +15210TIP3 H1 1022 0.960 7.314 12.662 -1.2676 2.3970 0.7888 +15210TIP3 H2 1023 0.999 7.319 12.516 -0.5544 0.9445 0.9071 +15211TIP3 OH2 1024 7.365 8.716 11.762 -0.4564 -1.0024 -0.4329 +15211TIP3 H1 1025 7.375 8.811 11.769 0.8648 -0.9560 -2.2630 +15211TIP3 H2 1026 7.270 8.701 11.761 -0.6750 0.2582 0.0862 +15212TIP3 OH2 1027 8.142 9.130 13.788 0.4197 0.0252 0.0530 +15212TIP3 H1 1028 8.053 9.126 13.752 -0.4526 -0.0140 2.0835 +15212TIP3 H2 1029 8.180 9.209 13.750 -0.9332 0.7161 0.0643 +15213TIP3 OH2 1030 5.664 3.556 11.762 -0.0492 -0.0161 0.1762 +15213TIP3 H1 1031 5.715 3.577 11.841 -0.3082 0.8232 0.1266 +15213TIP3 H2 1032 5.728 3.521 11.701 0.2756 -0.0091 0.5086 +15214TIP3 OH2 1033 7.595 9.142 10.967 -0.1038 0.0628 -0.0262 +15214TIP3 H1 1034 7.598 9.046 10.963 -0.5356 0.0353 0.2645 +15214TIP3 H2 1035 7.658 9.171 10.901 1.3830 -0.4404 1.1106 +15215TIP3 OH2 1036 5.248 5.598 9.914 0.0011 0.0012 0.2917 +15215TIP3 H1 1037 5.306 5.659 9.870 -0.4030 0.4563 0.3774 +15215TIP3 H2 1038 5.306 5.536 9.958 0.4100 -0.4224 -0.8100 +15216TIP3 OH2 1039 6.197 3.522 7.914 0.3044 0.3250 0.0678 +15216TIP3 H1 1040 6.281 3.526 7.959 0.0112 1.9656 0.5325 +15216TIP3 H2 1041 6.141 3.582 7.963 -0.5972 0.6567 -1.3177 +15217TIP3 OH2 1042 3.478 8.350 9.504 0.3206 0.8308 0.2765 +15217TIP3 H1 1043 3.516 8.437 9.509 -0.8979 1.4230 -0.3562 +15217TIP3 H2 1044 3.403 8.359 9.446 -0.5624 -0.3692 1.1522 +15218TIP3 OH2 1045 1.887 4.477 13.519 -0.0306 0.0736 0.3012 +15218TIP3 H1 1046 1.964 4.426 13.495 0.3352 0.0375 1.4664 +15218TIP3 H2 1047 1.831 4.475 13.442 1.5089 0.8308 -0.8932 +15219TIP3 OH2 1048 1.394 9.098 2.321 0.2479 -0.4695 -0.3373 +15219TIP3 H1 1049 1.337 9.082 2.246 -0.5681 1.1531 -0.1056 +15219TIP3 H2 1050 1.453 9.168 2.291 0.6608 -0.5967 0.1716 +15220TIP3 OH2 1051 11.519 11.065 13.525 0.3471 -0.5403 0.0270 +15220TIP3 H1 1052 11.528 11.161 13.531 -1.3472 -0.2616 -1.2332 +15220TIP3 H2 1053 11.596 11.031 13.570 1.1147 1.4256 0.2924 +15221TIP3 OH2 1054 1.976 11.211 9.659 0.7316 0.4889 0.4257 +15221TIP3 H1 1055 1.903 11.232 9.719 -1.1445 -1.6826 -0.9494 +15221TIP3 H2 1056 2.024 11.142 9.703 0.2508 -0.0498 0.1201 +15222TIP3 OH2 1057 6.968 5.730 9.314 0.1028 0.4185 0.0796 +15222TIP3 H1 1058 7.030 5.775 9.255 -0.9575 -0.6545 -1.9664 +15222TIP3 H2 1059 6.921 5.669 9.257 0.2915 -2.0778 2.4086 +15223TIP3 OH2 1060 3.311 4.175 13.519 -0.5662 0.2736 0.1595 +15223TIP3 H1 1061 3.262 4.236 13.574 -1.5314 0.8525 -1.2778 +15223TIP3 H2 1062 3.277 4.089 13.544 0.7027 0.2610 2.0951 +15224TIP3 OH2 1063 6.168 0.600 16.519 0.2411 0.3272 -0.4296 +15224TIP3 H1 1064 6.095 0.642 16.472 -1.0801 -1.8452 -0.4452 +15224TIP3 H2 1065 6.232 0.579 16.451 -1.2673 -1.9940 -1.2520 +15225TIP3 OH2 1066 9.902 4.899 11.161 -0.1018 -0.1252 -0.1335 +15225TIP3 H1 1067 9.863 4.820 11.197 0.0638 -0.3017 -0.3428 +15225TIP3 H2 1068 9.996 4.888 11.173 -0.1538 0.8226 1.4622 +15226TIP3 OH2 1069 2.935 5.482 10.418 0.1880 -0.0103 0.8078 +15226TIP3 H1 1070 2.864 5.546 10.424 0.1038 -0.0489 0.3096 +15226TIP3 H2 1071 2.972 5.497 10.331 -1.0179 -1.8574 -0.0990 +15227TIP3 OH2 1072 11.212 9.713 11.463 -0.2097 -0.5633 -0.0880 +15227TIP3 H1 1073 11.230 9.720 11.369 -1.9913 -0.8926 -0.4757 +15227TIP3 H2 1074 11.257 9.633 11.490 0.1810 -0.5498 -0.6782 +15228TIP3 OH2 1075 9.149 9.175 13.939 -0.1123 0.1395 -0.1309 +15228TIP3 H1 1076 9.073 9.118 13.937 -1.4144 1.7927 0.3130 +15228TIP3 H2 1077 9.208 9.139 13.873 -1.1120 -1.3769 -0.2279 +15229TIP3 OH2 1078 9.646 1.815 8.450 -0.4259 -0.1166 0.1388 +15229TIP3 H1 1079 9.670 1.863 8.370 -0.5641 0.5143 0.4702 +15229TIP3 H2 1080 9.667 1.876 8.521 1.1023 -1.2222 0.6806 +15230TIP3 OH2 1081 9.478 10.770 9.804 -0.0915 -0.1994 0.0401 +15230TIP3 H1 1082 9.443 10.698 9.752 0.4333 0.4248 -1.2262 +15230TIP3 H2 1083 9.488 10.734 9.892 0.8489 -1.9050 -0.7148 +15231TIP3 OH2 1084 4.768 8.922 14.243 -0.2873 -0.0588 0.2153 +15231TIP3 H1 1085 4.752 9.009 14.205 2.8080 -0.5393 -2.6998 +15231TIP3 H2 1086 4.771 8.863 14.167 0.3443 -2.2193 1.8266 +15232TIP3 OH2 1087 7.920 5.963 6.407 -0.3736 0.1205 -0.1925 +15232TIP3 H1 1088 7.985 5.974 6.477 0.0843 0.2080 -0.6251 +15232TIP3 H2 1089 7.866 5.889 6.435 1.1537 -1.2707 -0.7459 +15233TIP3 OH2 1090 1.365 1.322 10.389 0.0664 -0.2660 -0.3377 +15233TIP3 H1 1091 1.369 1.242 10.441 -1.2349 0.2017 0.5428 +15233TIP3 H2 1092 1.385 1.392 10.452 -0.5070 0.2282 -0.6872 +15234TIP3 OH2 1093 9.556 2.943 8.837 0.7635 0.1302 0.4619 +15234TIP3 H1 1094 9.493 3.008 8.806 -1.0639 -1.3303 0.9858 +15234TIP3 H2 1095 9.565 2.881 8.764 2.3684 0.8168 0.0281 +15235TIP3 OH2 1096 2.273 11.047 9.663 -0.1025 -0.4241 -0.2416 +15235TIP3 H1 1097 2.295 11.116 9.725 -0.3403 0.8054 -1.4741 +15235TIP3 H2 1098 2.268 10.967 9.716 0.0847 0.5079 1.2264 +15236TIP3 OH2 1099 10.456 4.610 13.037 -0.2251 -0.1493 0.1337 +15236TIP3 H1 1100 10.522 4.679 13.049 -0.9757 0.7072 -0.5251 +15236TIP3 H2 1101 10.374 4.651 13.064 -0.9000 -0.3144 -1.5259 +15237TIP3 OH2 1102 1.171 0.446 10.176 -0.0453 -0.1953 0.0367 +15237TIP3 H1 1103 1.263 0.418 10.169 -0.5695 -1.8003 -1.0233 +15237TIP3 H2 1104 1.173 0.518 10.238 1.9133 -0.3267 0.2023 +15238TIP3 OH2 1105 7.343 3.954 11.690 0.1230 0.2145 0.0535 +15238TIP3 H1 1106 7.293 4.022 11.645 0.7755 1.0720 0.5709 +15238TIP3 H2 1107 7.335 3.976 11.783 1.5497 0.4820 0.1457 +15239TIP3 OH2 1108 5.140 7.958 15.242 0.4317 -0.8921 0.8785 +15239TIP3 H1 1109 5.074 7.893 15.263 -0.9868 0.1982 -0.0312 +15239TIP3 H2 1110 5.181 7.979 15.326 -2.7709 0.9312 2.1730 +15240TIP3 OH2 1111 7.586 11.219 11.117 -0.7478 0.4528 -0.1324 +15240TIP3 H1 1112 7.652 11.270 11.070 -0.0729 -1.0649 -0.8825 +15240TIP3 H2 1113 7.592 11.251 11.208 0.4497 0.8908 -0.3500 +15241TIP3 OH2 1114 7.310 11.025 14.685 -0.5448 0.2333 0.3357 +15241TIP3 H1 1115 7.329 10.971 14.609 0.9315 0.7125 0.3429 +15241TIP3 H2 1116 7.214 11.025 14.691 -0.6856 0.0939 -1.4385 +15242TIP3 OH2 1117 9.600 3.619 13.349 -0.1557 0.4723 -0.1866 +15242TIP3 H1 1118 9.544 3.646 13.422 0.9439 0.9818 0.5024 +15242TIP3 H2 1119 9.671 3.684 13.348 1.3458 -1.0757 0.0431 +15243TIP3 OH2 1120 4.410 11.077 9.131 -0.2864 0.6487 0.3071 +15243TIP3 H1 1121 4.452 11.058 9.215 0.5158 0.4626 -0.1304 +15243TIP3 H2 1122 4.323 11.039 9.140 0.3603 -0.8870 0.4513 +15244TIP3 OH2 1123 8.169 6.874 8.356 0.6595 0.1217 -0.0527 +15244TIP3 H1 1124 8.147 6.799 8.411 1.1797 -1.4629 -1.9011 +15244TIP3 H2 1125 8.091 6.929 8.357 0.0644 -0.7282 0.8945 +15245TIP3 OH2 1126 1.564 8.415 9.834 0.3451 -0.0570 0.3161 +15245TIP3 H1 1127 1.475 8.403 9.801 0.6027 1.2989 -0.9512 +15245TIP3 H2 1128 1.569 8.356 9.910 -1.6216 -0.1396 0.4360 +15246TIP3 OH2 1129 6.424 7.487 8.827 -0.5598 -0.6149 -0.2647 +15246TIP3 H1 1130 6.330 7.477 8.808 -0.9776 0.1202 1.2064 +15246TIP3 H2 1131 6.452 7.562 8.776 -0.7638 -0.8323 -0.7047 +15247TIP3 OH2 1132 9.482 9.402 14.722 0.1054 0.5693 0.4211 +15247TIP3 H1 1133 9.457 9.492 14.743 1.3706 0.8633 0.7196 +15247TIP3 H2 1134 9.541 9.410 14.647 -0.3957 -0.0806 -0.0536 +15248TIP3 OH2 1135 9.686 2.703 14.865 0.4747 0.1774 -0.4488 +15248TIP3 H1 1136 9.697 2.798 14.868 1.8370 0.0482 -0.5858 +15248TIP3 H2 1137 9.649 2.686 14.779 1.1182 0.5099 -0.7961 +15249TIP3 OH2 1138 2.394 3.837 13.836 0.1812 0.5584 0.3323 +15249TIP3 H1 1139 2.460 3.813 13.901 -0.6178 0.4693 1.1267 +15249TIP3 H2 1140 2.409 3.930 13.820 1.7853 0.1215 -1.0146 +15250TIP3 OH2 1141 6.600 7.178 11.973 0.1544 -0.4693 -0.4313 +15250TIP3 H1 1142 6.625 7.223 11.892 0.7015 -0.0318 -0.0266 +15250TIP3 H2 1143 6.682 7.146 12.010 0.0654 0.4036 0.5739 +15251TIP3 OH2 1144 6.621 9.323 13.537 0.2796 0.5204 -0.2557 +15251TIP3 H1 1145 6.583 9.310 13.450 -0.5991 -0.5171 0.2564 +15251TIP3 H2 1146 6.665 9.407 13.531 0.9866 0.0745 -1.9665 +15252TIP3 OH2 1147 0.278 6.298 11.401 0.1846 0.3361 -0.2634 +15252TIP3 H1 1148 0.279 6.393 11.409 1.0221 0.3486 -0.4451 +15252TIP3 H2 1149 0.320 6.267 11.481 -1.0584 0.0707 0.3065 +15253TIP3 OH2 1150 7.007 10.280 10.216 -0.6307 0.0462 0.2974 +15253TIP3 H1 1151 7.007 10.282 10.312 1.1409 -2.2338 0.4278 +15253TIP3 H2 1152 7.080 10.336 10.191 0.8447 -1.6750 0.4981 +15254TIP3 OH2 1153 0.570 10.134 10.237 0.4466 0.1637 0.0007 +15254TIP3 H1 1154 0.485 10.106 10.201 0.6619 0.0982 -0.4669 +15254TIP3 H2 1155 0.617 10.168 10.161 1.8232 -2.1205 -0.2306 +15255TIP3 OH2 1156 8.491 11.316 16.012 0.4074 -0.0983 0.4485 +15255TIP3 H1 1157 8.552 11.279 16.076 -0.7454 -0.7716 1.1924 +15255TIP3 H2 1158 8.439 11.241 15.983 0.6431 0.2737 -0.9991 +15256TIP3 OH2 1159 2.873 8.708 15.058 -0.3955 -0.1955 -0.3002 +15256TIP3 H1 1160 2.910 8.636 15.006 1.0292 0.1418 0.2151 +15256TIP3 H2 1161 2.791 8.672 15.093 0.3075 -1.5952 -0.0201 +15257TIP3 OH2 1162 9.153 0.432 9.541 0.0511 -0.3495 -0.5544 +15257TIP3 H1 1163 9.170 0.482 9.621 -2.5839 0.7548 -0.5698 +15257TIP3 H2 1164 9.125 0.346 9.572 1.7908 -0.9275 -0.4478 +15258TIP3 OH2 1165 5.085 1.608 11.768 -0.3020 0.2378 -0.2120 +15258TIP3 H1 1166 5.068 1.609 11.673 2.2052 1.1327 -0.7490 +15258TIP3 H2 1167 5.034 1.681 11.802 -2.0372 -0.7180 -0.6590 +15259TIP3 OH2 1168 10.642 6.914 7.803 0.3445 0.1728 0.3555 +15259TIP3 H1 1169 10.614 6.852 7.736 0.2653 1.6019 -0.9751 +15259TIP3 H2 1170 10.722 6.875 7.838 1.0115 -0.0772 -1.3469 +15260TIP3 OH2 1171 8.609 6.665 8.749 0.2266 -0.4996 -0.4548 +15260TIP3 H1 1172 8.666 6.693 8.821 0.3875 -0.6246 -0.5324 +15260TIP3 H2 1173 8.668 6.620 8.688 0.8411 2.6335 -2.4293 +15261TIP3 OH2 1174 11.199 2.853 8.837 -0.4520 -0.2364 -0.2554 +15261TIP3 H1 1175 11.163 2.941 8.842 -2.8025 -0.9982 -1.7199 +15261TIP3 H2 1176 11.182 2.815 8.923 -0.6907 0.3141 -0.0575 +15262TIP3 OH2 1177 5.159 6.009 11.144 0.6397 0.2506 0.2913 +15262TIP3 H1 1178 5.099 6.066 11.096 1.4542 2.1954 1.4707 +15262TIP3 H2 1179 5.204 5.958 11.076 -0.5111 0.5851 -0.7562 +15263TIP3 OH2 1180 1.685 3.506 13.891 -0.0632 -0.3385 0.1054 +15263TIP3 H1 1181 1.744 3.482 13.963 -0.0636 0.9045 0.5287 +15263TIP3 H2 1182 1.623 3.567 13.930 -0.7956 -0.5711 -0.6756 +15264TIP3 OH2 1183 3.781 9.433 12.594 -0.0188 -0.3941 0.8077 +15264TIP3 H1 1184 3.719 9.477 12.537 -0.7408 -3.3539 -0.9068 +15264TIP3 H2 1185 3.865 9.441 12.549 0.1646 0.4762 1.2818 +15265TIP3 OH2 1186 1.210 7.719 9.996 -1.0209 0.7243 -0.2281 +15265TIP3 H1 1187 1.208 7.815 9.995 -0.7557 0.7543 0.8557 +15265TIP3 H2 1188 1.257 7.695 9.916 -0.7396 1.5117 -0.3071 +15266TIP3 OH2 1189 9.157 7.333 12.348 -0.3214 0.3009 0.2049 +15266TIP3 H1 1190 9.173 7.265 12.414 -2.3547 -0.4845 -0.0478 +15266TIP3 H2 1191 9.107 7.400 12.395 -1.4719 -0.1005 -0.4130 +15267TIP3 OH2 1192 5.968 10.631 9.691 0.4785 0.4189 -0.3213 +15267TIP3 H1 1193 5.916 10.640 9.771 -0.3862 -4.6354 -0.0129 +15267TIP3 H2 1194 5.906 10.646 9.620 0.5748 2.0728 -0.0962 +15268TIP3 OH2 1195 7.249 3.883 10.365 -0.4088 0.0746 -0.2219 +15268TIP3 H1 1196 7.156 3.890 10.344 -0.0560 1.3634 -1.5478 +15268TIP3 H2 1197 7.290 3.852 10.284 0.6010 1.9328 -0.4879 +15269TIP3 OH2 1198 10.420 0.916 13.003 0.6779 0.2005 -0.1590 +15269TIP3 H1 1199 10.409 0.843 12.942 1.8310 0.5395 -0.8053 +15269TIP3 H2 1200 10.512 0.942 12.993 0.8679 0.3776 1.5969 +15270TIP3 OH2 1201 6.564 1.085 8.977 0.7725 -0.0731 0.4327 +15270TIP3 H1 1202 6.498 1.135 9.024 1.0143 2.4925 -1.7240 +15270TIP3 H2 1203 6.524 0.999 8.964 -1.4132 0.8359 0.7583 +15271TIP3 OH2 1204 0.128 8.547 15.428 0.8495 -0.3696 -0.2265 +15271TIP3 H1 1205 0.223 8.544 15.419 0.9783 1.0911 0.3444 +15271TIP3 H2 1206 0.096 8.494 15.355 2.0982 -0.6749 -0.5820 +15272TIP3 OH2 1207 9.939 5.029 12.407 -0.0231 0.4456 -0.3997 +15272TIP3 H1 1208 9.921 5.027 12.313 -2.0324 0.5526 -0.0610 +15272TIP3 H2 1209 9.998 5.103 12.419 0.4822 0.2555 -1.5964 +15273TIP3 OH2 1210 11.426 10.458 10.238 0.6691 0.1333 0.8683 +15273TIP3 H1 1211 11.451 10.433 10.149 -0.2376 -0.5565 0.7860 +15273TIP3 H2 1212 11.473 10.396 10.294 0.5586 -0.0057 0.8107 +15274TIP3 OH2 1213 6.480 5.822 9.422 0.4022 0.0366 0.7278 +15274TIP3 H1 1214 6.556 5.880 9.429 0.8599 -0.4594 0.0057 +15274TIP3 H2 1215 6.408 5.872 9.461 0.3647 1.8705 -1.4859 +15275TIP3 OH2 1216 5.286 7.581 16.483 0.2434 -0.1568 0.7125 +15275TIP3 H1 1217 5.221 7.516 16.511 0.6510 0.1229 2.4300 +15275TIP3 H2 1218 5.370 7.536 16.493 0.6827 1.1090 3.6829 +15276TIP3 OH2 1219 6.082 10.925 10.601 -0.9293 0.0124 0.4236 +15276TIP3 H1 1220 6.164 10.965 10.629 -1.2563 -0.1217 1.5936 +15276TIP3 H2 1221 6.021 10.943 10.671 -2.0202 0.4095 -0.5922 +15277TIP3 OH2 1222 10.732 8.291 8.710 0.0458 -0.3544 0.4468 +15277TIP3 H1 1223 10.670 8.256 8.774 -0.3956 1.0500 0.8227 +15277TIP3 H2 1224 10.687 8.284 8.626 -0.4175 0.1663 0.6465 +15278TIP3 OH2 1225 2.664 7.578 12.630 0.1509 0.3410 -0.2088 +15278TIP3 H1 1226 2.673 7.511 12.698 1.2683 -0.8798 -1.4980 +15278TIP3 H2 1227 2.749 7.622 12.629 -0.6510 1.9887 0.7851 +15279TIP3 OH2 1228 10.658 2.318 14.665 -0.3496 -0.3470 0.2580 +15279TIP3 H1 1229 10.699 2.274 14.590 1.0189 0.2127 0.6397 +15279TIP3 H2 1230 10.575 2.273 14.677 -1.1560 0.2996 -2.3189 +15280TIP3 OH2 1231 8.156 3.310 12.664 0.0781 -0.4397 -0.7506 +15280TIP3 H1 1232 8.206 3.274 12.738 -0.0392 -0.9926 -0.9366 +15280TIP3 H2 1233 8.105 3.236 12.631 -0.9092 0.1174 -0.5328 +15281TIP3 OH2 1234 0.934 7.227 11.075 0.4492 -0.1128 1.1145 +15281TIP3 H1 1235 0.901 7.148 11.034 -0.2202 1.1712 -0.9961 +15281TIP3 H2 1236 0.861 7.258 11.129 0.3289 -0.3774 1.1048 +15282TIP3 OH2 1237 11.324 2.033 12.351 -0.3930 -0.5252 -0.0104 +15282TIP3 H1 1238 11.297 2.124 12.338 -3.3233 -1.2363 0.1801 +15282TIP3 H2 1239 11.320 1.994 12.264 -0.9158 -0.8444 0.1486 +15283TIP3 OH2 1240 1.957 7.477 13.627 -0.4107 0.2803 0.4658 +15283TIP3 H1 1241 1.872 7.449 13.596 0.2753 -1.0815 -0.2604 +15283TIP3 H2 1242 1.990 7.402 13.677 1.0853 0.0912 -0.7400 +15284TIP3 OH2 1243 9.339 0.151 14.806 -0.1288 -0.0775 -0.4196 +15284TIP3 H1 1244 9.292 0.231 14.826 -1.0638 -0.8109 0.4435 +15284TIP3 H2 1245 9.412 0.150 14.867 -0.1290 0.1079 -0.4177 +15285TIP3 OH2 1246 10.038 5.576 12.542 -0.1783 0.0506 -0.5148 +15285TIP3 H1 1247 10.091 5.599 12.466 -0.4773 1.7747 -0.2306 +15285TIP3 H2 1248 9.948 5.590 12.515 -0.3283 0.0556 -0.0357 +15286TIP3 OH2 1249 6.834 2.174 10.934 0.7574 0.3727 -0.1766 +15286TIP3 H1 1250 6.883 2.125 10.868 -0.1611 1.0167 -1.3784 +15286TIP3 H2 1251 6.880 2.156 11.016 2.0314 -0.3115 -1.0040 +15287TIP3 OH2 1252 9.785 5.803 11.467 -0.3206 0.0950 0.3314 +15287TIP3 H1 1253 9.762 5.889 11.432 -3.2616 -1.3957 -1.8407 +15287TIP3 H2 1254 9.702 5.767 11.498 0.8940 -1.8780 1.4755 +15288TIP3 OH2 1255 6.359 3.706 14.474 -0.0577 0.1455 -0.1725 +15288TIP3 H1 1256 6.425 3.710 14.405 0.9638 0.1898 0.7824 +15288TIP3 H2 1257 6.328 3.796 14.483 -1.5241 -0.1530 -1.7920 +15289TIP3 OH2 1258 4.817 10.063 14.350 -0.4984 0.4235 0.2709 +15289TIP3 H1 1259 4.771 10.146 14.359 -1.3118 -0.0323 0.4538 +15289TIP3 H2 1260 4.754 9.997 14.381 -0.1247 -0.3273 -0.5291 +15290TIP3 OH2 1261 5.454 4.757 13.670 -0.1764 0.3262 -0.5529 +15290TIP3 H1 1262 5.482 4.842 13.701 1.3692 0.0112 -1.0000 +15290TIP3 H2 1263 5.486 4.753 13.580 0.2096 -0.9186 -0.3738 +15291TIP3 OH2 1264 0.019 8.355 15.239 0.9165 0.7112 0.2494 +15291TIP3 H1 1265 0.052 8.352 15.149 -0.8125 1.4885 -0.4681 +15291TIP3 H2 1266 0.052 8.275 15.280 1.5851 0.2480 -1.1289 +15292TIP3 OH2 1267 5.493 11.699 16.715 -0.7754 -0.3205 -0.5429 +15292TIP3 H1 1268 5.472 11.753 16.639 -2.8401 -0.9522 -0.4864 +15292TIP3 H2 1269 5.430 11.627 16.712 0.1821 -1.2887 0.8505 +15293TIP3 OH2 1270 6.253 0.953 12.615 -0.0144 0.4710 -0.1442 +15293TIP3 H1 1271 6.320 0.901 12.570 0.6151 1.1693 -0.0290 +15293TIP3 H2 1272 6.209 1.002 12.546 0.7973 1.3678 -0.0377 +15294TIP3 OH2 1273 5.525 6.701 9.416 0.1279 -0.1216 -0.3405 +15294TIP3 H1 1274 5.569 6.766 9.361 1.2710 0.5641 1.3117 +15294TIP3 H2 1275 5.468 6.753 9.474 0.8367 -0.5830 0.8015 +15295TIP3 OH2 1276 11.248 2.387 8.663 -0.2985 -0.0463 -0.0116 +15295TIP3 H1 1277 11.225 2.344 8.746 0.5073 1.9929 1.3418 +15295TIP3 H2 1278 11.165 2.394 8.616 -0.7941 -1.1033 0.6649 +15296TIP3 OH2 1279 6.231 10.538 9.765 0.4667 0.4029 0.3989 +15296TIP3 H1 1280 6.140 10.564 9.748 -0.0361 -1.0102 0.7590 +15296TIP3 H2 1281 6.262 10.505 9.681 0.0913 -0.6196 0.6438 +15297TIP3 OH2 1282 3.808 8.946 15.626 0.5464 -0.3246 0.7441 +15297TIP3 H1 1283 3.735 8.884 15.625 -2.1854 2.5748 1.6429 +15297TIP3 H2 1284 3.791 9.002 15.549 0.8805 1.3304 1.8301 +15298TIP3 OH2 1285 0.069 5.775 12.994 -0.1644 -0.4491 0.0244 +15298TIP3 H1 1286 0.165 5.776 12.992 -0.1015 0.6044 1.6494 +15298TIP3 H2 1287 0.047 5.710 13.061 -0.5586 0.1991 0.5256 +15299TIP3 OH2 1288 8.502 1.754 13.192 -0.1502 0.3556 0.4530 +15299TIP3 H1 1289 8.582 1.747 13.141 -0.1833 3.4782 -0.2002 +15299TIP3 H2 1290 8.431 1.742 13.129 -0.1705 1.3241 0.2705 +15300TIP3 OH2 1291 2.398 3.226 14.722 0.0767 -0.1545 -0.3693 +15300TIP3 H1 1292 2.399 3.254 14.813 -0.4141 -2.0928 0.2778 +15300TIP3 H2 1293 2.351 3.143 14.723 -1.1258 0.4156 -2.6055 +15301TIP3 OH2 1294 10.964 3.130 10.101 -0.0471 -0.3273 0.0991 +15301TIP3 H1 1295 11.027 3.117 10.171 -0.4912 0.0237 0.5725 +15301TIP3 H2 1296 10.947 3.043 10.066 0.5427 -0.4433 0.1076 +15302TIP3 OH2 1297 5.158 9.376 9.487 0.1903 -1.1971 -0.2485 +15302TIP3 H1 1298 5.209 9.358 9.566 -2.2015 -0.0371 1.7332 +15302TIP3 H2 1299 5.141 9.470 9.491 -1.3485 -1.3986 -1.2625 +15303TIP3 OH2 1300 10.086 9.961 9.485 -0.4693 -0.4060 0.1577 +15303TIP3 H1 1301 10.000 9.991 9.456 -0.6618 -0.0433 1.0430 +15303TIP3 H2 1302 10.068 9.878 9.529 0.1341 -2.2367 -2.7919 +15304TIP3 OH2 1303 6.798 7.516 12.024 -0.2085 0.3350 -0.3164 +15304TIP3 H1 1304 6.781 7.530 12.117 0.1735 3.3220 -0.5979 +15304TIP3 H2 1305 6.894 7.510 12.019 -0.2739 -0.8322 -0.4451 +15305TIP3 OH2 1306 7.508 9.316 8.131 0.3392 -0.2255 0.0318 +15305TIP3 H1 1307 7.444 9.288 8.197 1.4482 -2.4937 0.2395 +15305TIP3 H2 1308 7.466 9.297 8.047 1.8595 -5.3526 0.0670 +15306TIP3 OH2 1309 2.263 2.648 10.512 -0.4149 0.4933 -0.1493 +15306TIP3 H1 1310 2.295 2.558 10.517 1.9804 1.2795 0.2664 +15306TIP3 H2 1311 2.290 2.678 10.425 -0.9187 0.9152 -0.1647 +15307TIP3 OH2 1312 5.263 0.560 12.749 -0.0259 -0.4406 0.0705 +15307TIP3 H1 1313 5.237 0.594 12.835 -1.6781 0.7972 -0.8813 +15307TIP3 H2 1314 5.332 0.496 12.770 0.5607 0.7611 2.2090 +15308TIP3 OH2 1315 11.194 5.635 14.275 -0.0475 -0.0356 0.4715 +15308TIP3 H1 1316 11.210 5.634 14.181 1.3145 0.1180 0.6820 +15308TIP3 H2 1317 11.281 5.641 14.314 -0.6655 1.2481 1.7167 +15309TIP3 OH2 1318 2.305 2.790 12.058 -0.2534 0.2637 -0.2444 +15309TIP3 H1 1319 2.352 2.708 12.037 0.0085 0.0731 0.9813 +15309TIP3 H2 1320 2.364 2.835 12.119 -1.5659 0.1052 1.1911 +15310TIP3 OH2 1321 5.294 8.258 7.355 0.2131 -0.1889 0.5688 +15310TIP3 H1 1322 5.289 8.313 7.433 0.8482 -1.5661 1.6313 +15310TIP3 H2 1323 5.360 8.192 7.377 -1.2137 -1.9763 -0.2480 +15311TIP3 OH2 1324 3.306 8.216 8.395 0.3501 0.1912 0.1149 +15311TIP3 H1 1325 3.325 8.190 8.304 -0.3355 0.7489 -0.1963 +15311TIP3 H2 1326 3.221 8.259 8.390 0.8966 1.3962 0.8064 +15312TIP3 OH2 1327 1.420 10.254 11.055 0.4032 0.3230 -0.3279 +15312TIP3 H1 1328 1.447 10.264 11.146 -2.1446 2.6839 0.3083 +15312TIP3 H2 1329 1.375 10.169 11.053 2.0664 -0.6199 0.0858 +15313TIP3 OH2 1330 0.980 8.157 10.921 -0.3334 0.0667 0.2286 +15313TIP3 H1 1331 0.959 8.097 10.993 2.0763 -0.1939 0.8018 +15313TIP3 H2 1332 1.076 8.159 10.919 -0.3378 2.8336 -0.6743 +15314TIP3 OH2 1333 10.085 6.047 12.702 -0.4485 -0.6259 0.4220 +15314TIP3 H1 1334 9.992 6.030 12.685 -0.5226 0.9894 -1.0332 +15314TIP3 H2 1335 10.129 6.022 12.621 -0.0900 1.8267 -0.2363 +15315TIP3 OH2 1336 6.646 7.029 13.242 0.5672 -0.0073 -0.0419 +15315TIP3 H1 1337 6.623 6.952 13.191 0.4776 -0.8259 1.1766 +15315TIP3 H2 1338 6.594 7.020 13.322 -0.1959 1.8419 -0.2873 +15316TIP3 OH2 1339 1.514 6.281 13.865 0.1490 0.6219 -0.1664 +15316TIP3 H1 1340 1.492 6.228 13.788 0.2736 0.9392 -0.4232 +15316TIP3 H2 1341 1.431 6.291 13.912 0.1271 0.1964 -0.1139 +15317TIP3 OH2 1342 0.016 3.152 8.802 0.0584 -0.2471 0.5901 +15317TIP3 H1 1343 0.076 3.226 8.804 -0.0027 -0.1880 0.2821 +15317TIP3 H2 1344 -0.063 3.185 8.845 0.1251 -0.2170 0.6898 +15318TIP3 OH2 1345 11.401 11.371 14.287 0.6281 -0.2747 -0.3846 +15318TIP3 H1 1346 11.338 11.333 14.226 0.4898 -0.5655 -0.0661 +15318TIP3 H2 1347 11.355 11.372 14.371 1.5093 -1.7733 0.1609 +15319TIP3 OH2 1348 10.687 10.125 10.695 0.4479 0.3375 -0.1309 +15319TIP3 H1 1349 10.674 10.096 10.604 -0.8235 -0.6777 0.3396 +15319TIP3 H2 1350 10.680 10.220 10.691 0.3314 0.3028 -1.0878 +15320TIP3 OH2 1351 10.489 1.201 8.133 0.6205 0.1215 -0.1833 +15320TIP3 H1 1352 10.467 1.235 8.047 0.3982 -0.4547 -0.3603 +15320TIP3 H2 1353 10.517 1.278 8.183 -0.8204 0.7303 -0.2642 +15321TIP3 OH2 1354 8.102 11.419 13.863 -0.1602 0.4037 -0.6924 +15321TIP3 H1 1355 8.057 11.436 13.945 0.2446 1.7317 -0.7181 +15321TIP3 H2 1356 8.170 11.357 13.885 -0.5946 0.0935 -0.2017 +15322TIP3 OH2 1357 0.870 4.628 8.892 -0.1787 -0.3325 0.1999 +15322TIP3 H1 1358 0.845 4.696 8.954 -2.9778 -0.6960 -0.3836 +15322TIP3 H2 1359 0.933 4.573 8.939 -1.5049 -0.0683 2.3926 +15323TIP3 OH2 1360 1.494 0.087 14.370 0.0676 -0.2559 -0.2958 +15323TIP3 H1 1361 1.453 0.149 14.430 1.9633 -0.9697 1.9047 +15323TIP3 H2 1362 1.522 0.141 14.296 0.8033 1.3899 1.1044 +15324TIP3 OH2 1363 2.103 8.261 9.127 -0.2221 -0.1714 0.1481 +15324TIP3 H1 1364 2.183 8.225 9.088 -0.5641 -0.8569 0.0495 +15324TIP3 H2 1365 2.038 8.253 9.058 -1.2425 -2.8616 1.2736 +15325TIP3 OH2 1366 7.827 5.805 11.893 -0.4736 0.3137 0.2604 +15325TIP3 H1 1367 7.772 5.802 11.814 3.0008 -0.6386 -2.3685 +15325TIP3 H2 1368 7.884 5.880 11.879 -1.4199 1.7440 3.2586 +15326TIP3 OH2 1369 1.727 8.563 11.250 0.3049 0.5375 0.3557 +15326TIP3 H1 1370 1.805 8.571 11.305 0.7540 -0.4849 -0.0987 +15326TIP3 H2 1371 1.665 8.625 11.287 0.5964 -0.0850 2.0038 +15327TIP3 OH2 1372 4.077 3.784 14.172 -0.3092 0.5334 -0.1283 +15327TIP3 H1 1373 4.116 3.740 14.096 0.5335 -1.7879 1.5640 +15327TIP3 H2 1374 4.107 3.734 14.247 0.6950 4.0243 2.0078 +15328TIP3 OH2 1375 10.793 5.805 7.527 0.1324 -0.7599 -0.6447 +15328TIP3 H1 1376 10.713 5.753 7.538 0.0847 -0.9180 -1.6534 +15328TIP3 H2 1377 10.795 5.827 7.434 1.3828 -0.9575 -0.6814 +15329TIP3 OH2 1378 11.655 0.201 8.574 -0.0838 0.0223 -0.1525 +15329TIP3 H1 1379 11.739 0.162 8.549 -0.8367 -3.5837 2.1562 +15329TIP3 H2 1380 11.591 0.162 8.514 -0.4903 0.2398 0.1298 +15330TIP3 OH2 1381 6.992 5.114 13.831 -0.3129 0.5097 0.0899 +15330TIP3 H1 1382 7.048 5.124 13.754 -0.7476 2.7400 0.0088 +15330TIP3 H2 1383 7.025 5.179 13.893 -1.6809 0.6430 0.7097 +15331TIP3 OH2 1384 2.215 9.644 14.535 0.0337 0.3343 -0.3531 +15331TIP3 H1 1385 2.153 9.634 14.462 -1.3447 -0.4010 0.8600 +15331TIP3 H2 1386 2.262 9.725 14.515 1.3579 -0.9749 -3.2136 +15332TIP3 OH2 1387 8.613 8.847 14.343 0.1518 0.1606 0.0747 +15332TIP3 H1 1388 8.661 8.770 14.313 -0.2851 0.2957 -1.0160 +15332TIP3 H2 1389 8.667 8.921 14.316 -0.9005 0.3395 -1.6923 +15333TIP3 OH2 1390 2.100 7.877 14.240 -0.0665 -0.9039 -1.0633 +15333TIP3 H1 1391 2.131 7.795 14.280 -0.6299 -1.0224 -0.8637 +15333TIP3 H2 1392 2.169 7.900 14.178 0.7106 -0.8497 -0.2034 +15334TIP3 OH2 1393 8.525 8.397 8.612 0.1080 -0.2677 0.0404 +15334TIP3 H1 1394 8.464 8.365 8.545 0.4473 1.2283 -1.0193 +15334TIP3 H2 1395 8.612 8.382 8.574 0.3687 -0.7701 0.8036 +15335TIP3 OH2 1396 3.560 6.411 13.096 0.1957 -0.2930 0.0239 +15335TIP3 H1 1397 3.527 6.485 13.044 0.3974 0.8437 1.4425 +15335TIP3 H2 1398 3.624 6.369 13.039 0.3751 0.8802 -0.6849 +15336TIP3 OH2 1399 10.191 3.186 15.547 0.0133 0.2206 -0.2514 +15336TIP3 H1 1400 10.233 3.208 15.464 -1.2615 2.5858 -0.3562 +15336TIP3 H2 1401 10.251 3.217 15.614 1.8759 -3.2228 -0.0836 +15337TIP3 OH2 1402 6.353 8.817 12.439 -0.2774 0.3245 -0.0522 +15337TIP3 H1 1403 6.318 8.844 12.354 -5.2390 0.7821 1.7619 +15337TIP3 H2 1404 6.341 8.722 12.442 0.4261 0.2324 -0.0515 +15338TIP3 OH2 1405 7.515 6.422 7.000 -0.0311 -0.7245 0.0330 +15338TIP3 H1 1406 7.593 6.369 7.020 1.3609 1.1226 -0.2786 +15338TIP3 H2 1407 7.482 6.448 7.086 0.7401 -0.0808 0.1456 +15339TIP3 OH2 1408 7.273 8.340 12.370 -0.3588 -0.6474 -0.4754 +15339TIP3 H1 1409 7.194 8.351 12.316 -0.8002 -0.2823 0.2281 +15339TIP3 H2 1410 7.239 8.333 12.460 0.5088 1.6458 0.0974 +15340TIP3 OH2 1411 11.002 4.367 11.458 0.6574 0.6291 -0.2232 +15340TIP3 H1 1412 10.967 4.344 11.372 -0.3159 0.2694 0.2570 +15340TIP3 H2 1413 10.937 4.334 11.520 0.4364 2.4906 0.5932 +15341TIP3 OH2 1414 6.676 1.101 10.419 -0.5944 -0.3513 0.2046 +15341TIP3 H1 1415 6.600 1.142 10.378 -1.5565 -0.9323 1.3556 +15341TIP3 H2 1416 6.707 1.038 10.353 -1.7156 -0.8096 0.0911 +15342TIP3 OH2 1417 5.982 6.797 13.634 0.8679 0.1777 0.1682 +15342TIP3 H1 1418 6.025 6.878 13.607 0.3716 0.2817 -0.3256 +15342TIP3 H2 1419 6.019 6.730 13.577 -1.8428 0.7463 -2.5277 +15343TIP3 OH2 1420 9.186 0.200 13.602 0.7331 0.3429 -0.4814 +15343TIP3 H1 1421 9.194 0.250 13.683 -0.4905 1.9200 -1.2702 +15343TIP3 H2 1422 9.162 0.265 13.536 -0.5987 -1.2311 -1.6409 +15344TIP3 OH2 1423 1.583 0.105 12.438 0.0927 -0.2323 -0.5902 +15344TIP3 H1 1424 1.644 0.149 12.497 0.1454 1.6158 -1.9362 +15344TIP3 H2 1425 1.509 0.166 12.431 0.0925 -0.3820 -2.4125 +15345TIP3 OH2 1426 6.024 4.826 10.679 0.1513 -0.5899 0.4959 +15345TIP3 H1 1427 5.942 4.829 10.729 0.1673 0.4345 0.4953 +15345TIP3 H2 1428 6.064 4.912 10.695 1.0298 -0.9307 0.1693 +15346TIP3 OH2 1429 4.928 0.145 14.115 0.4114 0.0375 0.1590 +15346TIP3 H1 1430 4.953 0.172 14.203 1.2401 -0.8063 0.1967 +15346TIP3 H2 1431 5.010 0.148 14.065 -0.0300 0.4057 -0.5565 +15347TIP3 OH2 1432 6.345 7.691 14.726 -0.5621 -0.3516 -0.1065 +15347TIP3 H1 1433 6.379 7.618 14.675 -0.8323 -1.1802 0.8587 +15347TIP3 H2 1434 6.343 7.765 14.665 1.3151 -0.7034 -0.6574 +15348TIP3 OH2 1435 10.403 4.906 9.890 -0.9391 -0.1885 0.0385 +15348TIP3 H1 1436 10.440 4.973 9.832 0.6263 0.6208 1.8609 +15348TIP3 H2 1437 10.442 4.824 9.860 1.2871 0.4518 0.9469 +15349TIP3 OH2 1438 7.214 0.323 9.273 0.1802 -0.0079 0.0214 +15349TIP3 H1 1439 7.205 0.303 9.180 0.9291 -0.9065 0.1319 +15349TIP3 H2 1440 7.277 0.259 9.306 0.1905 0.5175 1.0783 +15350TIP3 OH2 1441 6.060 0.554 12.231 0.4381 0.0591 -0.0869 +15350TIP3 H1 1442 5.977 0.512 12.256 0.0645 -0.8407 -2.5173 +15350TIP3 H2 1443 6.037 0.646 12.221 -0.4307 -0.2357 -1.1131 +15351TIP3 OH2 1444 0.924 3.643 8.735 -0.3422 0.1177 0.5602 +15351TIP3 H1 1445 0.885 3.715 8.784 2.0065 1.0147 1.2819 +15351TIP3 H2 1446 0.884 3.564 8.770 -1.5323 0.9615 1.1575 +15352TIP3 OH2 1447 11.547 7.723 10.113 -0.0580 0.8477 0.4259 +15352TIP3 H1 1448 11.631 7.759 10.084 0.2577 0.0246 0.3116 +15352TIP3 H2 1449 11.567 7.680 10.196 -0.3525 0.5633 0.3491 +15353TIP3 OH2 1450 7.776 8.423 12.761 0.2348 -0.5925 -0.0148 +15353TIP3 H1 1451 7.838 8.410 12.833 1.2183 -0.6693 -0.8466 +15353TIP3 H2 1452 7.793 8.512 12.730 0.1787 -0.7426 -0.4813 +15354TIP3 OH2 1453 11.599 6.534 11.741 -0.0381 0.2669 -0.0987 +15354TIP3 H1 1454 11.646 6.593 11.799 0.9402 -0.6485 0.0749 +15354TIP3 H2 1455 11.552 6.474 11.800 0.5260 -0.3260 -0.2354 +15355TIP3 OH2 1456 8.040 10.226 11.085 -0.5292 0.0896 0.1321 +15355TIP3 H1 1457 7.970 10.249 11.146 -1.8860 -0.7613 -1.0313 +15355TIP3 H2 1458 8.062 10.135 11.107 -0.9477 -0.1843 -0.5415 +15356TIP3 OH2 1459 4.981 9.511 13.777 -0.1269 -0.2101 -0.0789 +15356TIP3 H1 1460 4.891 9.508 13.808 -0.2757 1.1686 -0.3271 +15356TIP3 H2 1461 4.981 9.578 13.708 1.2480 0.3862 0.4637 +15357TIP3 OH2 1462 10.877 9.222 8.373 -0.4738 0.9680 -0.4775 +15357TIP3 H1 1463 10.957 9.226 8.425 0.1678 2.3501 -1.5244 +15357TIP3 H2 1464 10.807 9.233 8.438 0.1338 -0.3363 0.4581 +15358TIP3 OH2 1465 1.884 10.767 10.158 0.8540 0.0754 0.0891 +15358TIP3 H1 1466 1.866 10.776 10.251 0.9066 -2.5951 0.4288 +15358TIP3 H2 1467 1.945 10.694 10.152 1.1542 0.4274 -2.0299 +15359TIP3 OH2 1468 6.616 8.000 15.928 -0.4371 -0.0997 0.3515 +15359TIP3 H1 1469 6.634 8.086 15.965 -0.0746 0.5798 -1.3354 +15359TIP3 H2 1470 6.699 7.952 15.938 -0.2338 0.1972 0.1147 +15360TIP3 OH2 1471 6.070 9.988 8.714 0.2008 0.1062 -0.5663 +15360TIP3 H1 1472 5.985 9.982 8.758 -0.3729 2.5602 -1.1546 +15360TIP3 H2 1473 6.080 9.905 8.668 -2.0591 -0.0958 -0.7956 +15361TIP3 OH2 1474 2.389 0.829 9.385 0.6965 0.6349 0.5716 +15361TIP3 H1 1475 2.470 0.858 9.428 1.2405 -0.9061 0.6239 +15361TIP3 H2 1476 2.381 0.887 9.309 2.4858 0.0841 -0.0952 +15362TIP3 OH2 1477 1.114 3.004 11.746 -0.2336 -0.2631 0.2980 +15362TIP3 H1 1478 1.187 2.944 11.729 -0.8314 -0.9193 0.0238 +15362TIP3 H2 1479 1.047 2.950 11.788 0.1616 0.7518 2.3318 +15363TIP3 OH2 1480 7.461 5.479 10.007 -0.1845 -0.4148 0.6001 +15363TIP3 H1 1481 7.447 5.405 9.947 -1.7612 0.2504 0.0778 +15363TIP3 H2 1482 7.531 5.529 9.966 -3.0119 1.5273 -2.3700 +15364TIP3 OH2 1483 10.962 0.342 7.654 -0.6387 -0.4455 0.1693 +15364TIP3 H1 1484 10.968 0.316 7.746 0.6123 0.5772 0.4110 +15364TIP3 H2 1485 10.925 0.431 7.657 1.0156 0.2797 -0.1707 +15365TIP3 OH2 1486 7.730 9.734 15.254 -0.6954 0.1978 0.0821 +15365TIP3 H1 1487 7.693 9.706 15.338 0.5671 1.4065 1.0918 +15365TIP3 H2 1488 7.708 9.826 15.247 2.7528 1.2664 1.2243 +15366TIP3 OH2 1489 4.937 9.881 10.213 -0.0060 0.3099 -0.4963 +15366TIP3 H1 1490 4.889 9.963 10.213 -1.9959 -0.7893 -0.9278 +15366TIP3 H2 1491 4.970 9.871 10.124 1.7879 1.4220 -0.0203 +15367TIP3 OH2 1492 8.813 8.361 11.188 0.2116 -0.1661 -0.1416 +15367TIP3 H1 1493 8.853 8.428 11.243 -0.2738 1.2910 -1.4739 +15367TIP3 H2 1494 8.724 8.394 11.172 0.8170 0.3693 -3.0821 +15368TIP3 OH2 1495 7.898 10.567 8.430 0.3336 0.1369 0.2653 +15368TIP3 H1 1496 7.876 10.510 8.356 -0.6835 2.4117 -1.2847 +15368TIP3 H2 1497 7.991 10.584 8.420 0.9274 -1.9995 1.3879 +15369TIP3 OH2 1498 2.163 5.116 9.697 -0.3533 0.8903 0.0037 +15369TIP3 H1 1499 2.091 5.145 9.753 -0.5278 -0.7674 0.6810 +15369TIP3 H2 1500 2.144 5.024 9.678 0.4272 1.0356 -1.6640 +15370TIP3 OH2 1501 11.260 11.413 13.695 -0.1036 0.5237 0.0993 +15370TIP3 H1 1502 11.321 11.467 13.745 2.3373 -2.7461 1.0310 +15370TIP3 H2 1503 11.315 11.370 13.630 -1.6389 -1.6047 0.1135 +15371TIP3 OH2 1504 5.228 1.159 10.712 -0.1772 0.2790 0.5060 +15371TIP3 H1 1505 5.184 1.235 10.750 1.0321 0.5722 1.3671 +15371TIP3 H2 1506 5.273 1.193 10.635 0.0680 0.3584 0.6846 +15372TIP3 OH2 1507 1.363 10.987 12.418 0.0094 0.0762 0.1939 +15372TIP3 H1 1508 1.293 10.932 12.452 0.6087 -0.6023 0.3411 +15372TIP3 H2 1509 1.343 11.074 12.451 -0.5279 -0.1929 0.5937 +15373TIP3 OH2 1510 6.428 1.509 13.439 -0.0354 -0.0885 -0.6683 +15373TIP3 H1 1511 6.449 1.571 13.369 -0.8790 0.7974 -0.1609 +15373TIP3 H2 1512 6.360 1.453 13.403 0.5114 -0.5244 -1.0254 +15374TIP3 OH2 1513 9.309 0.846 8.389 0.0169 -0.1629 0.2097 +15374TIP3 H1 1514 9.257 0.876 8.314 -0.7140 0.2614 0.8818 +15374TIP3 H2 1515 9.307 0.750 8.383 0.0863 -0.1294 -0.3927 +15375TIP3 OH2 1516 10.442 2.936 9.899 0.0875 -0.1029 0.7165 +15375TIP3 H1 1517 10.410 2.938 9.809 -1.3181 2.1042 1.1723 +15375TIP3 H2 1518 10.436 2.844 9.925 1.8276 -1.0442 -1.8067 +15376TIP3 OH2 1519 6.250 10.626 16.359 0.8583 -0.0502 -0.5227 +15376TIP3 H1 1520 6.252 10.722 16.355 -1.3893 0.0937 0.1325 +15376TIP3 H2 1521 6.176 10.602 16.302 0.5324 -1.2933 0.3877 +15377TIP3 OH2 1522 6.717 4.587 8.419 -0.5859 0.4044 0.4327 +15377TIP3 H1 1523 6.643 4.600 8.479 -0.6632 -1.8031 0.8882 +15377TIP3 H2 1524 6.680 4.605 8.333 -0.6720 2.8647 0.8936 +15378TIP3 OH2 1525 0.770 2.027 10.498 -0.5401 0.7178 0.5682 +15378TIP3 H1 1526 0.722 1.954 10.457 0.5594 0.8851 -1.1176 +15378TIP3 H2 1527 0.740 2.027 10.589 -0.2512 -2.1649 0.7829 +15379TIP3 OH2 1528 1.985 5.274 8.083 0.3339 -0.1156 0.1745 +15379TIP3 H1 1529 2.081 5.276 8.083 0.3632 -0.5407 1.1027 +15379TIP3 H2 1530 1.960 5.322 8.162 -0.2258 0.2032 -0.1925 +15380TIP3 OH2 1531 9.948 3.953 14.253 -0.2901 0.2927 -0.6030 +15380TIP3 H1 1532 9.973 3.975 14.343 1.2970 0.3935 -1.0366 +15380TIP3 H2 1533 9.955 3.858 14.249 -0.3075 0.2928 -0.6330 +15381TIP3 OH2 1534 2.444 3.939 14.200 0.1776 0.2445 -0.0747 +15381TIP3 H1 1535 2.375 3.875 14.179 2.1051 -1.8239 -0.4821 +15381TIP3 H2 1536 2.479 3.910 14.284 1.0877 0.7719 -0.2569 +15382TIP3 OH2 1537 9.932 0.306 8.512 0.3142 -0.0807 0.2313 +15382TIP3 H1 1538 9.906 0.226 8.466 -0.9241 1.4518 -1.9011 +15382TIP3 H2 1539 9.921 0.376 8.448 1.4186 1.8371 1.9900 +15383TIP3 OH2 1540 4.027 9.609 11.567 -0.5995 -0.0107 0.1773 +15383TIP3 H1 1541 4.064 9.528 11.603 0.2089 0.3535 0.1931 +15383TIP3 H2 1542 4.083 9.678 11.603 -1.2928 0.5577 0.1760 +15384TIP3 OH2 1543 4.140 4.139 13.653 -0.0446 -0.2570 -0.0711 +15384TIP3 H1 1544 4.079 4.127 13.580 -2.3087 -0.0951 1.7152 +15384TIP3 H2 1545 4.195 4.213 13.625 -2.1825 1.1576 -0.8139 +15385TIP3 OH2 1546 4.359 3.771 9.196 0.7149 -0.1574 -0.7158 +15385TIP3 H1 1547 4.268 3.741 9.191 0.3302 0.9969 -1.2137 +15385TIP3 H2 1548 4.385 3.782 9.104 0.4977 1.8719 -0.5827 +15386TIP3 OH2 1549 3.446 1.872 14.522 0.0301 0.1561 -0.4301 +15386TIP3 H1 1550 3.477 1.873 14.432 -0.2921 0.6695 -0.5386 +15386TIP3 H2 1551 3.526 1.871 14.575 0.2267 -1.0396 -0.7139 +15387TIP3 OH2 1552 10.254 0.462 8.355 -0.0886 0.2049 0.5416 +15387TIP3 H1 1553 10.160 0.483 8.350 -0.7950 -2.5563 0.3526 +15387TIP3 H2 1554 10.287 0.480 8.267 -1.0336 -1.0417 -0.0960 +15388TIP3 OH2 1555 9.261 2.096 10.372 0.2421 -0.3989 -0.1027 +15388TIP3 H1 1556 9.347 2.057 10.358 0.0125 -2.2360 2.7699 +15388TIP3 H2 1557 9.277 2.168 10.432 -0.1616 -0.3903 -0.0014 +15389TIP3 OH2 1558 8.744 7.189 9.085 -1.3356 0.2588 -0.4209 +15389TIP3 H1 1559 8.839 7.197 9.080 -1.1298 -1.3495 0.4440 +15389TIP3 H2 1560 8.720 7.236 9.165 -1.2378 0.4492 -0.5033 +15390TIP3 OH2 1561 7.761 2.098 8.989 -0.8814 -0.2139 -0.7567 +15390TIP3 H1 1562 7.799 2.017 9.022 -0.8225 -1.1791 -3.0185 +15390TIP3 H2 1563 7.827 2.165 9.008 -0.6019 -0.8162 0.4534 +15391TIP3 OH2 1564 1.798 10.438 11.946 -0.2571 0.2789 -0.2246 +15391TIP3 H1 1565 1.847 10.417 12.026 0.1608 -1.7311 -0.9589 +15391TIP3 H2 1566 1.731 10.370 11.941 -1.2786 1.2906 -0.8013 +15392TIP3 OH2 1567 0.628 6.126 7.851 -0.9301 -0.6352 -0.0580 +15392TIP3 H1 1568 0.569 6.055 7.876 -0.8062 -0.3779 1.0564 +15392TIP3 H2 1569 0.625 6.186 7.926 0.4671 -0.4415 -0.1436 +15393TIP3 OH2 1570 2.468 8.078 13.388 -0.0298 0.4233 0.1337 +15393TIP3 H1 1571 2.521 8.157 13.400 -0.4463 0.6532 0.5110 +15393TIP3 H2 1572 2.419 8.094 13.307 -1.8983 1.6160 1.4202 +15394TIP3 OH2 1573 4.116 9.524 15.218 0.0834 0.3095 0.0781 +15394TIP3 H1 1574 4.187 9.555 15.274 0.3851 0.0948 -0.1785 +15394TIP3 H2 1575 4.118 9.429 15.227 -1.1208 0.3675 1.2053 +15395TIP3 OH2 1576 8.224 4.482 12.494 0.1361 0.6891 0.5350 +15395TIP3 H1 1577 8.274 4.532 12.429 0.0844 -0.8325 -0.7438 +15395TIP3 H2 1578 8.136 4.478 12.458 0.1191 -0.2228 0.6577 +15396TIP3 OH2 1579 11.058 3.076 8.146 -0.0025 -0.1287 -0.0074 +15396TIP3 H1 1580 11.105 3.057 8.065 -0.9746 -1.1150 -0.3608 +15396TIP3 H2 1581 11.107 3.028 8.213 0.8254 0.7190 0.0184 +15397TIP3 OH2 1582 2.197 0.041 16.206 0.3889 0.2545 -0.5960 +15397TIP3 H1 1583 2.123 -0.010 16.240 -0.0174 0.1676 -1.5761 +15397TIP3 H2 1584 2.177 0.131 16.230 0.0593 0.2095 -0.6990 +15398TIP3 OH2 1585 1.879 0.163 12.373 -0.2977 0.8925 0.1060 +15398TIP3 H1 1586 1.894 0.195 12.462 0.2882 0.5292 0.1414 +15398TIP3 H2 1587 1.854 0.071 12.385 -1.4156 1.1647 -0.0319 +15399TIP3 OH2 1588 10.890 2.714 12.614 -0.1562 0.1888 -0.2129 +15399TIP3 H1 1589 10.928 2.629 12.638 -0.1997 0.1658 -0.2245 +15399TIP3 H2 1590 10.815 2.691 12.559 0.7911 0.2615 -1.5911 +15400TIP3 OH2 1591 4.507 7.896 14.311 0.6013 -0.5788 -0.5762 +15400TIP3 H1 1592 4.556 7.969 14.272 -0.2506 0.6149 0.5288 +15400TIP3 H2 1593 4.432 7.884 14.253 -0.4840 0.9739 0.4373 +15401TIP3 OH2 1594 7.370 6.456 10.016 0.2362 -0.2478 0.1587 +15401TIP3 H1 1595 7.322 6.404 10.081 1.1974 -1.0638 0.2450 +15401TIP3 H2 1596 7.302 6.502 9.968 -0.5088 0.2537 1.6313 +15402TIP3 OH2 1597 3.374 3.730 11.994 0.0920 -0.8287 -0.3665 +15402TIP3 H1 1598 3.404 3.759 12.080 0.7755 -1.1202 -0.5032 +15402TIP3 H2 1599 3.285 3.763 11.987 0.0614 -0.7363 0.4249 +15403TIP3 OH2 1600 8.109 5.085 14.349 -0.4394 -0.0942 0.3780 +15403TIP3 H1 1601 8.172 5.070 14.420 -0.0762 1.3629 0.3855 +15403TIP3 H2 1602 8.159 5.069 14.269 -0.7645 -1.4301 0.4230 +15404TIP3 OH2 1603 2.887 6.811 10.437 -0.0488 0.4082 0.2922 +15404TIP3 H1 1604 2.832 6.750 10.389 1.0038 0.0829 -0.5290 +15404TIP3 H2 1605 2.827 6.854 10.498 -1.2137 0.0944 -0.5931 +15405TIP3 OH2 1606 1.219 0.111 15.550 -0.4630 0.1143 0.0490 +15405TIP3 H1 1607 1.136 0.126 15.596 0.3649 -0.9547 1.9831 +15405TIP3 H2 1608 1.218 0.175 15.479 -2.3911 0.9587 0.7519 +15406TIP3 OH2 1609 0.582 9.435 12.230 0.2445 -0.3620 -0.0750 +15406TIP3 H1 1610 0.497 9.421 12.271 1.4442 0.8199 3.1122 +15406TIP3 H2 1611 0.605 9.350 12.192 -1.7302 -1.0653 0.1975 +15407TIP3 OH2 1612 9.300 7.469 14.678 -0.2503 0.0777 -0.1653 +15407TIP3 H1 1613 9.387 7.478 14.639 -0.2666 0.6148 -0.0767 +15407TIP3 H2 1614 9.256 7.552 14.660 -0.3221 0.2706 0.8579 +15408TIP3 OH2 1615 11.161 4.858 9.175 0.4811 0.2503 0.8456 +15408TIP3 H1 1616 11.227 4.880 9.109 0.3957 -2.2425 -0.1489 +15408TIP3 H2 1617 11.087 4.915 9.154 1.2755 1.0974 0.2494 +15409TIP3 OH2 1618 8.654 2.997 13.547 -0.6684 -0.1011 -0.3486 +15409TIP3 H1 1619 8.698 3.077 13.517 -2.7124 2.0388 1.9649 +15409TIP3 H2 1620 8.602 2.969 13.472 1.7334 -0.6606 -1.9365 +15410TIP3 OH2 1621 7.815 3.149 10.904 0.5052 0.3687 -0.0958 +15410TIP3 H1 1622 7.795 3.241 10.890 -3.9605 0.5927 4.7381 +15410TIP3 H2 1623 7.883 3.149 10.971 -0.4359 0.2676 0.8824 +15411TIP3 OH2 1624 9.660 7.688 13.475 -0.2182 -0.2522 -0.4688 +15411TIP3 H1 1625 9.574 7.698 13.516 -0.0683 1.5786 -0.4967 +15411TIP3 H2 1626 9.696 7.609 13.514 -1.4275 -0.3877 0.4467 +15412TIP3 OH2 1627 3.252 2.574 11.104 0.4224 0.4379 0.3254 +15412TIP3 H1 1628 3.179 2.629 11.133 0.0757 0.5682 -0.7282 +15412TIP3 H2 1629 3.329 2.629 11.116 0.1130 1.0568 -0.4281 +15413TIP3 OH2 1630 11.272 9.813 8.493 -0.5610 -0.2858 -0.2113 +15413TIP3 H1 1631 11.288 9.793 8.585 0.9787 0.5571 -0.2647 +15413TIP3 H2 1632 11.188 9.858 8.492 -0.1616 0.5322 0.9150 +15414TIP3 OH2 1633 1.522 9.528 12.406 0.0537 0.3146 0.1268 +15414TIP3 H1 1634 1.503 9.465 12.475 -0.0698 -0.2874 -0.4469 +15414TIP3 H2 1635 1.506 9.613 12.446 -0.0688 -0.0260 0.8200 +15415TIP3 OH2 1636 10.948 10.473 16.231 -0.9408 0.1595 0.0954 +15415TIP3 H1 1637 10.891 10.496 16.305 -0.6083 1.0797 0.0728 +15415TIP3 H2 1638 10.959 10.555 16.183 0.7109 0.0888 0.3003 +15416TIP3 OH2 1639 11.101 6.640 10.119 -0.4816 -0.3392 0.4416 +15416TIP3 H1 1640 11.048 6.718 10.137 -1.0956 -0.9483 1.3554 +15416TIP3 H2 1641 11.117 6.601 10.205 -2.5265 -2.7334 -0.1401 +15417TIP3 OH2 1642 4.558 0.785 16.250 0.8213 -0.2673 -0.0347 +15417TIP3 H1 1643 4.591 0.798 16.161 -0.2834 0.8147 -0.3108 +15417TIP3 H2 1644 4.623 0.827 16.306 2.1481 -1.9863 -0.1954 +15418TIP3 OH2 1645 0.211 10.141 14.410 -0.1542 -0.4624 -0.6746 +15418TIP3 H1 1646 0.161 10.164 14.331 -0.5811 -1.3216 -0.6591 +15418TIP3 H2 1647 0.147 10.142 14.480 0.0236 -0.7295 -0.5084 +15419TIP3 OH2 1648 1.654 10.941 8.056 0.4256 -0.0254 -0.4373 +15419TIP3 H1 1649 1.724 10.900 8.107 -0.5715 -1.8574 -0.4784 +15419TIP3 H2 1650 1.574 10.918 8.102 -0.2327 1.2781 -0.8958 +15420TIP3 OH2 1651 4.432 1.097 12.362 -0.6075 -0.0332 0.1058 +15420TIP3 H1 1652 4.412 1.102 12.456 -1.2710 0.9248 -0.0704 +15420TIP3 H2 1653 4.469 1.009 12.350 0.2681 0.1197 1.4092 +15421TIP3 OH2 1654 3.349 8.041 10.273 -0.1329 0.3550 0.4474 +15421TIP3 H1 1655 3.424 8.064 10.218 -0.6546 -2.3636 -1.6530 +15421TIP3 H2 1656 3.273 8.075 10.226 -0.3698 1.8740 1.8493 +15422TIP3 OH2 1657 5.235 7.280 10.291 0.2977 0.2505 -0.0383 +15422TIP3 H1 1658 5.282 7.204 10.257 -1.2011 -0.6569 -0.1493 +15422TIP3 H2 1659 5.287 7.308 10.367 1.6256 -0.0022 -0.8146 +15423TIP3 OH2 1660 7.557 0.758 14.304 0.0942 -0.2741 -0.4382 +15423TIP3 H1 1661 7.653 0.760 14.301 0.1176 -1.0953 -0.5845 +15423TIP3 H2 1662 7.534 0.808 14.382 0.6804 -0.6316 -0.0269 +15424TIP3 OH2 1663 2.803 2.630 14.006 -0.0031 -0.2617 -0.2522 +15424TIP3 H1 1664 2.874 2.662 13.951 -0.8901 0.2801 -1.1319 +15424TIP3 H2 1665 2.770 2.552 13.960 1.4071 -1.8488 1.2879 +15425TIP3 OH2 1666 4.224 5.454 12.292 0.2661 -0.0767 -0.2942 +15425TIP3 H1 1667 4.164 5.529 12.285 1.9288 1.5831 1.8337 +15425TIP3 H2 1668 4.166 5.378 12.292 -1.5614 1.2223 -1.7016 +15426TIP3 OH2 1669 3.658 7.709 12.640 0.1438 -0.0148 0.7035 +15426TIP3 H1 1670 3.682 7.636 12.697 0.4872 -0.5676 -0.1282 +15426TIP3 H2 1671 3.741 7.754 12.623 -0.1657 0.9934 1.7644 +15427TIP3 OH2 1672 3.768 7.969 15.374 -0.0517 0.4263 0.1661 +15427TIP3 H1 1673 3.848 8.000 15.417 -0.2261 1.3026 -0.1225 +15427TIP3 H2 1674 3.781 7.991 15.281 -1.3367 2.1527 0.3545 +15428TIP3 OH2 1675 10.844 9.858 15.212 0.2159 0.5088 0.6206 +15428TIP3 H1 1676 10.925 9.910 15.211 1.1706 -0.9059 1.1078 +15428TIP3 H2 1677 10.850 9.806 15.292 0.2616 -1.7608 -0.7779 +15429TIP3 OH2 1678 10.473 7.619 9.523 0.1591 0.3156 -0.4563 +15429TIP3 H1 1679 10.520 7.555 9.470 -0.9342 -0.6128 -0.3408 +15429TIP3 H2 1680 10.530 7.635 9.598 0.2821 -0.8137 -0.2965 +15430TIP3 OH2 1681 9.093 9.971 9.743 0.6981 0.1182 0.1499 +15430TIP3 H1 1682 9.150 9.999 9.815 0.9393 -0.2418 0.1028 +15430TIP3 H2 1683 9.139 9.897 9.703 -0.4768 -1.1271 1.0084 +15431TIP3 OH2 1684 5.319 3.184 9.228 0.1462 0.3443 -0.0356 +15431TIP3 H1 1685 5.240 3.238 9.240 0.5243 1.6703 -2.5987 +15431TIP3 H2 1686 5.288 3.094 9.239 -1.0446 0.9310 1.9401 +15432TIP3 OH2 1687 8.306 7.178 14.385 0.0804 -0.3578 0.2468 +15432TIP3 H1 1688 8.293 7.115 14.314 0.8555 1.7310 -1.9212 +15432TIP3 H2 1689 8.391 7.156 14.422 0.6646 -0.2093 -0.9584 +15433TIP3 OH2 1690 4.058 0.628 12.482 0.0725 0.2416 -0.0589 +15433TIP3 H1 1691 4.135 0.681 12.461 -0.3829 0.8970 -0.1233 +15433TIP3 H2 1692 3.984 0.687 12.466 -0.3698 0.2176 1.7186 +15434TIP3 OH2 1693 0.897 5.082 13.254 0.2009 -0.2189 0.2592 +15434TIP3 H1 1694 0.887 5.129 13.171 1.3478 -0.2407 0.0843 +15434TIP3 H2 1695 0.816 5.033 13.264 0.5929 -1.3862 -1.6181 +15435TIP3 OH2 1696 9.864 9.450 14.227 0.1559 0.3404 0.3324 +15435TIP3 H1 1697 9.888 9.490 14.310 -1.4967 1.3937 0.3420 +15435TIP3 H2 1698 9.843 9.359 14.249 -1.8077 0.9924 1.3967 +15436TIP3 OH2 1699 2.698 7.645 14.988 -0.2617 -0.2489 -0.5854 +15436TIP3 H1 1700 2.633 7.665 15.055 -0.5084 -0.3942 -0.7781 +15436TIP3 H2 1701 2.651 7.655 14.905 0.7459 2.8528 -0.9205 +15437TIP3 OH2 1702 9.611 11.625 10.671 0.0585 0.0913 -0.4212 +15437TIP3 H1 1703 9.624 11.530 10.670 1.3305 0.1661 1.8206 +15437TIP3 H2 1704 9.699 11.661 10.656 -0.2089 0.8958 -0.0882 +15438TIP3 OH2 1705 3.862 3.591 11.509 0.0405 -0.4189 -0.3630 +15438TIP3 H1 1706 3.768 3.589 11.527 -0.2769 1.6800 -1.4416 +15438TIP3 H2 1707 3.894 3.668 11.555 1.5331 -1.8259 1.0703 +15439TIP3 OH2 1708 6.075 3.270 9.719 -0.5521 0.3415 0.0095 +15439TIP3 H1 1709 5.981 3.272 9.738 -0.6452 1.3501 -0.4890 +15439TIP3 H2 1710 6.084 3.205 9.649 -1.3793 2.5885 -2.3134 +15440TIP3 OH2 1711 2.118 1.244 14.911 0.7985 0.1287 -0.0287 +15440TIP3 H1 1712 2.068 1.182 14.962 0.3442 0.6809 0.2057 +15440TIP3 H2 1713 2.073 1.249 14.827 0.8442 0.1284 -0.0534 +15441TIP3 OH2 1714 6.659 6.368 11.216 -0.3504 0.3222 -0.3991 +15441TIP3 H1 1715 6.732 6.427 11.197 -0.6927 0.9187 0.0907 +15441TIP3 H2 1716 6.697 6.281 11.214 0.0174 0.4876 -1.8822 +15442TIP3 OH2 1717 0.136 2.493 14.442 -0.5315 -0.1975 0.0300 +15442TIP3 H1 1718 0.048 2.513 14.410 -0.3223 -0.3566 -0.6655 +15442TIP3 H2 1719 0.194 2.513 14.368 0.0757 0.4134 0.6563 +15443TIP3 OH2 1720 3.146 0.294 11.897 -0.3034 -0.3799 -0.5181 +15443TIP3 H1 1721 3.080 0.229 11.872 0.3943 -1.1791 -0.3098 +15443TIP3 H2 1722 3.223 0.242 11.921 1.5222 0.5306 -3.7666 +15444TIP3 OH2 1723 6.114 2.034 10.554 -0.2807 -0.2145 0.5746 +15444TIP3 H1 1724 6.207 2.012 10.545 -0.0124 0.4944 1.4729 +15444TIP3 H2 1725 6.091 2.074 10.470 0.3186 -0.0663 0.4764 +15445TIP3 OH2 1726 5.903 3.991 14.570 0.6457 -0.4756 -0.3956 +15445TIP3 H1 1727 5.963 4.045 14.517 0.5736 0.1541 0.1598 +15445TIP3 H2 1728 5.896 3.909 14.521 0.3152 0.2194 -1.5422 +15446TIP3 OH2 1729 10.565 11.438 10.899 0.4401 -0.6324 -0.1015 +15446TIP3 H1 1730 10.518 11.487 10.967 0.0560 -1.6605 0.3932 +15446TIP3 H2 1731 10.597 11.506 10.839 -0.2097 0.2122 0.4715 +15447TIP3 OH2 1732 3.242 10.330 15.170 -0.1835 0.7746 0.4328 +15447TIP3 H1 1733 3.250 10.238 15.198 0.1945 1.1053 1.4437 +15447TIP3 H2 1734 3.150 10.338 15.146 -0.0680 -0.0549 -0.3493 +15448TIP3 OH2 1735 9.105 9.802 13.860 0.7285 -0.7065 -0.0650 +15448TIP3 H1 1736 9.027 9.830 13.813 0.5340 -1.6102 -0.3015 +15448TIP3 H2 1737 9.078 9.723 13.907 1.4165 -0.8576 0.0906 +15449TIP3 OH2 1738 6.873 6.191 14.551 0.2548 0.1627 0.4473 +15449TIP3 H1 1739 6.896 6.243 14.628 2.5462 -1.7792 1.1902 +15449TIP3 H2 1740 6.790 6.149 14.574 -0.2973 1.4465 0.8661 +15450TIP3 OH2 1741 0.597 6.276 10.308 -0.2614 -0.3596 0.1269 +15450TIP3 H1 1742 0.684 6.243 10.330 -0.3528 -0.2199 0.7019 +15450TIP3 H2 1743 0.547 6.271 10.390 -1.0369 -1.1751 -0.3691 +15451TIP3 OH2 1744 5.720 9.693 10.193 -0.0024 -0.2402 0.3830 +15451TIP3 H1 1745 5.701 9.723 10.281 -0.7084 1.3090 -0.2546 +15451TIP3 H2 1746 5.800 9.741 10.169 -0.4549 0.2368 -0.2110 +15452TIP3 OH2 1747 3.958 9.006 10.881 -0.1254 0.1241 -0.0744 +15452TIP3 H1 1748 3.974 9.062 10.805 -1.5034 0.3751 -0.2090 +15452TIP3 H2 1749 4.045 8.985 10.914 0.4460 1.9171 -0.3287 +15453TIP3 OH2 1750 8.590 4.497 12.542 0.2763 -0.4992 -0.6504 +15453TIP3 H1 1751 8.645 4.508 12.620 -1.5510 0.7966 0.5540 +15453TIP3 H2 1752 8.566 4.586 12.517 -1.4332 -1.0086 -0.9701 +15454TIP3 OH2 1753 1.715 9.212 8.778 0.5869 -0.3092 0.3710 +15454TIP3 H1 1754 1.785 9.175 8.726 1.3035 2.8036 -1.1122 +15454TIP3 H2 1755 1.759 9.273 8.838 -0.7262 0.9959 0.0664 +15455TIP3 OH2 1756 5.699 1.239 14.425 0.3436 -0.0924 -0.1082 +15455TIP3 H1 1757 5.737 1.156 14.454 -1.8328 -1.3370 -0.6586 +15455TIP3 H2 1758 5.658 1.276 14.503 -0.0702 -0.3186 -0.2205 +15456TIP3 OH2 1759 10.761 7.099 9.671 0.5022 -0.0185 0.0985 +15456TIP3 H1 1760 10.777 7.013 9.710 0.0076 0.3086 1.0534 +15456TIP3 H2 1761 10.670 7.095 9.642 0.9019 -0.3139 -1.2354 +15457TIP3 OH2 1762 11.131 7.896 9.370 0.0447 0.1899 0.0240 +15457TIP3 H1 1763 11.061 7.834 9.349 1.2920 -2.3404 2.6593 +15457TIP3 H2 1764 11.108 7.930 9.456 0.6069 1.6744 -0.3780 +15458TIP3 OH2 1765 5.708 10.772 14.236 -0.3352 -0.1575 -0.2965 +15458TIP3 H1 1766 5.713 10.746 14.144 0.7583 1.0491 -0.6111 +15458TIP3 H2 1767 5.706 10.868 14.233 -1.6954 -0.1221 0.8971 +15459TIP3 OH2 1768 3.470 10.047 13.586 -0.0499 0.1966 0.2180 +15459TIP3 H1 1769 3.378 10.053 13.612 -0.1655 -1.2716 0.2369 +15459TIP3 H2 1770 3.485 10.125 13.531 -1.2097 0.6079 0.4618 +15460TIP3 OH2 1771 6.100 2.181 13.473 -0.1233 -0.0833 0.3992 +15460TIP3 H1 1772 6.138 2.132 13.400 -0.2530 -1.0357 0.9603 +15460TIP3 H2 1773 6.150 2.152 13.549 1.0965 2.0782 0.4949 +15461TIP3 OH2 1774 2.586 11.447 9.979 0.0023 0.2846 1.0185 +15461TIP3 H1 1775 2.579 11.419 10.070 -0.5803 0.7034 1.1087 +15461TIP3 H2 1776 2.516 11.400 9.933 -0.9317 1.4684 1.1561 +15462TIP3 OH2 1777 7.031 3.588 11.720 0.5198 -0.2620 0.9293 +15462TIP3 H1 1778 6.945 3.617 11.690 0.4545 -0.7948 0.5939 +15462TIP3 H2 1779 7.034 3.613 11.812 -0.4291 -1.2011 1.2366 +15463TIP3 OH2 1780 3.744 6.416 11.471 -0.0995 -0.3001 0.2936 +15463TIP3 H1 1781 3.828 6.403 11.427 -1.0076 -0.5404 -1.4217 +15463TIP3 H2 1782 3.768 6.456 11.555 1.7178 -0.3140 -0.1698 +15464TIP3 OH2 1783 0.465 6.514 14.398 0.2877 -0.2579 -0.6045 +15464TIP3 H1 1784 0.401 6.444 14.382 -2.2333 1.7520 0.0261 +15464TIP3 H2 1785 0.483 6.508 14.492 -1.1329 0.8330 -0.2357 +15465TIP3 OH2 1786 3.950 0.792 10.042 -0.4865 0.0683 -0.1178 +15465TIP3 H1 1787 4.041 0.817 10.028 -0.4014 -0.0547 0.2061 +15465TIP3 H2 1788 3.906 0.813 9.959 -0.6115 2.1293 0.4069 +15466TIP3 OH2 1789 7.823 7.708 15.475 0.1483 -0.2791 -0.5379 +15466TIP3 H1 1790 7.808 7.620 15.508 -0.3875 0.1311 0.3410 +15466TIP3 H2 1791 7.737 7.749 15.475 0.5892 0.6927 0.3828 +15467TIP3 OH2 1792 0.923 2.155 10.282 -0.0867 -0.2229 0.2125 +15467TIP3 H1 1793 0.838 2.185 10.250 0.7246 0.2786 -1.6091 +15467TIP3 H2 1794 0.911 2.142 10.376 -2.3318 -0.7253 -0.0966 +15468TIP3 OH2 1795 5.855 9.745 15.015 -0.1052 -0.3336 -0.0146 +15468TIP3 H1 1796 5.867 9.651 15.027 -2.1267 -0.8617 -1.5187 +15468TIP3 H2 1797 5.943 9.782 15.020 0.8014 -2.3820 -0.0500 +15469TIP3 OH2 1798 6.516 8.782 12.001 0.5858 0.5539 -0.1914 +15469TIP3 H1 1799 6.541 8.758 11.911 2.1036 1.6329 -0.1087 +15469TIP3 H2 1800 6.562 8.865 12.016 -0.9268 1.2021 1.0419 +15470TIP3 OH2 1801 9.068 3.956 13.220 -0.0434 0.1423 0.3082 +15470TIP3 H1 1802 9.076 4.030 13.160 1.9947 0.3743 0.7926 +15470TIP3 H2 1803 9.152 3.912 13.215 -1.5606 -2.9098 -0.8639 +15471TIP3 OH2 1804 11.115 5.905 14.876 0.1863 0.2644 0.4180 +15471TIP3 H1 1805 11.112 5.823 14.827 0.4007 1.3210 -1.4516 +15471TIP3 H2 1806 11.059 5.965 14.826 0.5165 1.4368 1.3951 +15472TIP3 OH2 1807 2.076 5.505 11.077 0.6085 -0.2066 -0.1583 +15472TIP3 H1 1808 2.161 5.547 11.093 0.1624 1.1061 -1.0617 +15472TIP3 H2 1809 2.091 5.450 11.000 0.2501 1.3587 -1.3916 +15473TIP3 OH2 1810 9.572 9.191 9.106 0.1408 0.1197 0.1555 +15473TIP3 H1 1811 9.645 9.209 9.166 -0.0461 -0.2625 0.4996 +15473TIP3 H2 1812 9.591 9.105 9.069 0.0823 0.2063 -0.0800 +15474TIP3 OH2 1813 6.787 0.547 15.095 0.4623 -0.4651 -0.1766 +15474TIP3 H1 1814 6.698 0.554 15.129 0.5128 0.2196 -0.1760 +15474TIP3 H2 1815 6.810 0.636 15.069 1.2142 -0.6037 -0.0118 +15475TIP3 OH2 1816 11.336 0.716 8.868 -0.1821 0.1701 -0.5940 +15475TIP3 H1 1817 11.309 0.795 8.821 -2.0945 -0.0942 -0.0400 +15475TIP3 H2 1818 11.254 0.674 8.893 0.7900 -1.5041 -0.0343 +15476TIP3 OH2 1819 9.272 8.431 8.175 0.0924 0.2486 -0.4013 +15476TIP3 H1 1820 9.363 8.442 8.200 0.2691 0.4058 -1.0803 +15476TIP3 H2 1821 9.276 8.397 8.085 -0.4845 -1.6542 0.2512 +15477TIP3 OH2 1822 10.594 8.791 14.402 0.0925 0.1300 -0.2653 +15477TIP3 H1 1823 10.573 8.736 14.325 -1.7457 -0.8106 0.8319 +15477TIP3 H2 1824 10.572 8.736 14.477 -0.8196 2.0126 0.9136 +15478TIP3 OH2 1825 3.515 3.451 10.591 0.2322 0.0347 -0.4575 +15478TIP3 H1 1826 3.485 3.394 10.520 0.0999 -1.9178 1.0805 +15478TIP3 H2 1827 3.436 3.476 10.638 0.3589 1.0023 -0.7213 +15479TIP3 OH2 1828 4.330 3.686 7.854 0.2138 -0.6684 -0.0487 +15479TIP3 H1 1829 4.310 3.595 7.876 1.2665 -0.9646 -0.2482 +15479TIP3 H2 1830 4.413 3.682 7.807 0.8283 0.4946 0.8728 +15480TIP3 OH2 1831 9.394 9.204 15.330 -0.1177 -0.1450 0.6425 +15480TIP3 H1 1832 9.361 9.161 15.409 -1.1130 -1.4648 -0.4312 +15480TIP3 H2 1833 9.427 9.289 15.360 -0.1457 -0.7508 2.5078 +15481TIP3 OH2 1834 10.835 11.319 13.967 0.3265 0.1578 -0.0992 +15481TIP3 H1 1835 10.788 11.368 13.900 -0.4178 -0.5477 -0.1067 +15481TIP3 H2 1836 10.910 11.281 13.921 -0.1529 -0.2803 -0.5270 +15482TIP3 OH2 1837 2.617 2.895 10.742 0.3369 -0.2850 0.0546 +15482TIP3 H1 1838 2.561 2.824 10.774 -0.3938 -0.5297 -1.6437 +15482TIP3 H2 1839 2.706 2.862 10.754 0.0188 -1.3799 -0.4057 +15483TIP3 OH2 1840 6.931 9.818 10.880 -0.4542 0.0416 0.6182 +15483TIP3 H1 1841 6.982 9.746 10.917 2.6101 1.0119 -1.3348 +15483TIP3 H2 1842 6.954 9.894 10.933 0.2408 0.5052 -0.3178 +15484TIP3 OH2 1843 2.600 2.172 12.986 0.0644 0.4563 0.2052 +15484TIP3 H1 1844 2.660 2.186 12.912 1.2739 -0.3033 1.0061 +15484TIP3 H2 1845 2.623 2.085 13.019 -2.0755 -0.2328 0.0389 +15485TIP3 OH2 1846 5.566 6.028 8.205 0.0480 0.0755 0.3857 +15485TIP3 H1 1847 5.507 6.021 8.280 1.6321 -1.9831 1.5313 +15485TIP3 H2 1848 5.596 5.939 8.189 1.7528 0.8444 -1.0569 +15486TIP3 OH2 1849 7.735 10.466 15.172 0.4306 0.1608 0.3502 +15486TIP3 H1 1850 7.825 10.499 15.165 0.9463 -1.3152 -0.4065 +15486TIP3 H2 1851 7.742 10.386 15.224 -0.4205 -0.0353 0.1816 +15487TIP3 OH2 1852 6.018 2.189 14.376 0.2517 -0.3530 -0.0322 +15487TIP3 H1 1853 6.105 2.220 14.403 0.1304 -0.4755 0.5145 +15487TIP3 H2 1854 6.031 2.096 14.359 0.1861 -0.4146 0.2474 +15488TIP3 OH2 1855 8.670 7.211 13.422 -0.1026 -0.0802 -0.0812 +15488TIP3 H1 1856 8.640 7.126 13.388 -0.5461 0.4810 -1.1362 +15488TIP3 H2 1857 8.642 7.211 13.514 -1.3105 -0.5228 -0.4277 +15489TIP3 OH2 1858 4.741 9.795 8.256 -0.4229 0.2334 -0.2022 +15489TIP3 H1 1859 4.654 9.818 8.291 -1.5182 -0.3850 -2.3645 +15489TIP3 H2 1860 4.772 9.877 8.217 -0.2954 0.2996 0.0342 +15490TIP3 OH2 1861 8.403 1.530 10.752 0.2885 -0.2968 0.1104 +15490TIP3 H1 1862 8.487 1.505 10.792 -1.0152 -1.7559 2.1418 +15490TIP3 H2 1863 8.398 1.477 10.673 1.0882 -0.4958 0.1777 +15491TIP3 OH2 1864 9.206 6.137 7.543 -0.6855 0.1388 -0.0301 +15491TIP3 H1 1865 9.272 6.077 7.507 1.9486 1.5416 2.0889 +15491TIP3 H2 1866 9.178 6.094 7.624 0.7486 1.3382 1.1696 +15492TIP3 OH2 1867 6.637 4.978 8.273 0.4235 0.0174 0.1460 +15492TIP3 H1 1868 6.565 4.995 8.212 -1.2425 -1.1304 1.6757 +15492TIP3 H2 1869 6.711 5.027 8.238 -1.1804 1.4854 -1.3483 +15493TIP3 OH2 1870 11.167 6.277 15.040 -0.3232 0.4707 0.5704 +15493TIP3 H1 1871 11.120 6.220 14.979 1.2556 -1.3242 0.9254 +15493TIP3 H2 1872 11.171 6.226 15.121 2.7572 0.2088 0.3534 +15494TIP3 OH2 1873 8.945 11.537 14.929 0.2155 -0.1845 -0.1456 +15494TIP3 H1 1874 8.955 11.517 15.022 -1.1912 0.5346 0.1849 +15494TIP3 H2 1875 8.867 11.490 14.901 -0.5588 1.2038 -0.4396 +15495TIP3 OH2 1876 1.473 7.585 14.359 -0.1175 -0.0703 -0.0685 +15495TIP3 H1 1877 1.458 7.535 14.439 0.9654 -0.7537 -0.2792 +15495TIP3 H2 1878 1.558 7.556 14.328 0.0207 1.0886 -0.8178 +15496TIP3 OH2 1879 11.370 2.668 8.692 -0.3383 -0.4107 -0.0443 +15496TIP3 H1 1880 11.337 2.733 8.754 1.0524 1.1872 -0.8793 +15496TIP3 H2 1881 11.307 2.596 8.696 -1.0627 0.2673 2.1152 +15497TIP3 OH2 1882 6.161 1.708 16.591 -0.3199 -0.5178 0.0237 +15497TIP3 H1 1883 6.181 1.734 16.501 0.7299 -0.8533 0.1510 +15497TIP3 H2 1884 6.106 1.780 16.625 1.2507 0.8104 -0.1225 +15498TIP3 OH2 1885 6.572 9.333 10.078 0.2493 0.8252 -0.5922 +15498TIP3 H1 1886 6.590 9.268 10.010 0.8760 -1.0882 1.2887 +15498TIP3 H2 1887 6.513 9.289 10.139 2.7021 0.9978 2.1133 +15499TIP3 OH2 1888 7.134 2.795 8.839 -0.1135 -0.3858 0.6465 +15499TIP3 H1 1889 7.204 2.740 8.876 -0.5179 -0.9772 0.5380 +15499TIP3 H2 1890 7.060 2.736 8.827 -1.0581 0.4995 1.9152 +15500TIP3 OH2 1891 3.030 2.629 14.489 0.1364 0.2219 -0.1341 +15500TIP3 H1 1892 3.115 2.671 14.485 0.4904 -0.4455 0.2485 +15500TIP3 H2 1893 3.007 2.612 14.398 1.6372 -1.9958 -0.1579 +15501TIP3 OH2 1894 10.307 4.215 15.637 0.1905 -0.3226 -0.5123 +15501TIP3 H1 1895 10.361 4.160 15.695 -0.8663 -1.0456 -0.1918 +15501TIP3 H2 1896 10.336 4.304 15.655 0.2014 -0.5684 0.8148 +15502TIP3 OH2 1897 7.894 4.536 12.907 -0.0341 0.1154 0.3470 +15502TIP3 H1 1898 7.954 4.464 12.924 -0.8753 -0.7364 -0.1818 +15502TIP3 H2 1899 7.833 4.535 12.982 0.2507 0.6064 0.5926 +15503TIP3 OH2 1900 7.818 3.519 14.764 0.2005 -0.2371 -0.1801 +15503TIP3 H1 1901 7.811 3.602 14.810 -0.4195 -0.8246 0.8216 +15503TIP3 H2 1902 7.853 3.458 14.828 -2.9531 -1.6694 0.4073 +15504TIP3 OH2 1903 0.277 3.872 12.142 -0.2237 -0.3172 -0.7763 +15504TIP3 H1 1904 0.248 3.947 12.193 2.6110 -0.0235 0.5879 +15504TIP3 H2 1905 0.304 3.909 12.058 1.0499 0.2196 -0.1508 +15505TIP3 OH2 1906 8.577 6.638 13.472 -0.4378 -0.1099 0.4728 +15505TIP3 H1 1907 8.483 6.633 13.488 -0.1108 0.3135 2.9603 +15505TIP3 H2 1908 8.614 6.673 13.554 1.7352 1.1688 -0.9389 +15506TIP3 OH2 1909 11.602 11.339 11.370 -0.8469 -0.4861 -0.7283 +15506TIP3 H1 1910 11.685 11.321 11.325 -1.3287 2.1507 -2.9764 +15506TIP3 H2 1911 11.535 11.315 11.306 -1.7817 -1.0312 0.4332 +15507TIP3 OH2 1912 9.664 9.359 11.106 -0.2759 -0.0892 -0.3070 +15507TIP3 H1 1913 9.712 9.278 11.086 1.4662 0.4205 1.5055 +15507TIP3 H2 1914 9.600 9.332 11.173 -0.3851 -0.1580 -0.4382 +15508TIP3 OH2 1915 8.898 11.412 8.062 -0.3848 0.1723 -0.0928 +15508TIP3 H1 1916 8.964 11.344 8.051 -0.1045 0.5468 -0.7821 +15508TIP3 H2 1917 8.815 11.370 8.037 -0.3794 -0.2333 0.5629 +15509TIP3 OH2 1918 1.253 0.075 12.892 -0.1723 0.6741 0.0668 +15509TIP3 H1 1919 1.192 0.140 12.927 -0.4041 0.5772 -0.1537 +15509TIP3 H2 1920 1.284 0.027 12.968 -2.4408 -1.0996 -0.0333 +15510TIP3 OH2 1921 7.544 6.448 9.816 -0.8901 0.1151 0.6360 +15510TIP3 H1 1922 7.472 6.447 9.880 -1.9095 1.2571 -0.4282 +15510TIP3 H2 1923 7.537 6.533 9.773 0.5925 -0.0944 -0.0926 +15511TIP3 OH2 1924 8.642 10.486 9.086 0.0959 0.0380 -0.1921 +15511TIP3 H1 1925 8.655 10.572 9.125 0.2569 -0.4555 0.8925 +15511TIP3 H2 1926 8.636 10.502 8.992 -4.2765 1.7872 0.1754 +15512TIP3 OH2 1927 10.849 6.380 15.201 0.3399 0.7420 -0.1057 +15512TIP3 H1 1928 10.896 6.422 15.129 0.5566 -0.6916 -0.8458 +15512TIP3 H2 1929 10.897 6.298 15.217 -2.3117 -1.2464 -1.4817 +15513TIP3 OH2 1930 7.509 5.409 15.763 0.1275 -0.3041 0.6799 +15513TIP3 H1 1931 7.418 5.382 15.752 -0.1835 1.2668 -1.1749 +15513TIP3 H2 1932 7.553 5.333 15.801 -1.2774 -2.2805 -1.4055 +15514TIP3 OH2 1933 11.063 3.642 8.330 0.3202 -0.6058 0.6848 +15514TIP3 H1 1934 11.063 3.730 8.369 0.1472 0.2181 -1.0880 +15514TIP3 H2 1935 10.978 3.635 8.287 0.8446 -1.1091 -0.2963 +15515TIP3 OH2 1936 9.314 1.041 10.247 -0.5076 -0.4546 -0.0958 +15515TIP3 H1 1937 9.240 1.101 10.250 0.5043 0.8104 1.3023 +15515TIP3 H2 1938 9.321 1.007 10.336 -0.6573 -2.1849 -0.7086 +15516TIP3 OH2 1939 0.599 3.871 9.431 0.7182 0.1858 -0.6297 +15516TIP3 H1 1940 0.605 3.816 9.353 1.8147 -0.0184 -0.4101 +15516TIP3 H2 1941 0.644 3.821 9.499 1.2271 1.1048 -0.2779 +15517TIP3 OH2 1942 3.245 1.951 12.411 -0.0321 -0.1077 -0.1417 +15517TIP3 H1 1943 3.223 1.979 12.322 0.1805 0.8748 0.0985 +15517TIP3 H2 1944 3.174 1.986 12.464 0.1427 -0.1957 0.1488 +15518TIP3 OH2 1945 0.395 0.619 11.226 -0.0300 0.2481 -0.1842 +15518TIP3 H1 1946 0.369 0.622 11.318 -1.4145 -2.3326 -0.3897 +15518TIP3 H2 1947 0.435 0.533 11.215 -2.0817 -0.5431 -2.4314 +15519TIP3 OH2 1948 9.170 1.311 8.601 -0.1688 0.4671 0.2458 +15519TIP3 H1 1949 9.238 1.328 8.536 1.2051 -0.5551 1.3349 +15519TIP3 H2 1950 9.091 1.353 8.567 0.4681 -0.1533 -2.1158 +15520TIP3 OH2 1951 5.441 5.486 11.746 0.0405 -0.4336 0.3574 +15520TIP3 H1 1952 5.422 5.571 11.786 -2.0222 -0.3384 -0.6755 +15520TIP3 H2 1953 5.364 5.433 11.766 -0.5678 -0.7532 -2.3613 +15521TIP3 OH2 1954 8.432 5.952 13.875 -0.0673 0.1136 0.0876 +15521TIP3 H1 1955 8.342 5.978 13.854 0.1714 1.7644 0.8779 +15521TIP3 H2 1956 8.457 5.891 13.805 -1.7472 -0.2826 -0.2063 +15522TIP3 OH2 1957 1.689 2.851 9.570 -0.0676 -1.0169 -0.4657 +15522TIP3 H1 1958 1.736 2.929 9.599 -0.7256 -0.8286 0.1332 +15522TIP3 H2 1959 1.747 2.778 9.590 -0.9455 -1.0305 2.5469 +15523TIP3 OH2 1960 8.403 6.149 15.834 -0.4883 0.5121 0.2869 +15523TIP3 H1 1961 8.450 6.206 15.895 -0.0352 0.8474 -0.3678 +15523TIP3 H2 1962 8.351 6.208 15.780 -0.6124 0.2445 0.1070 +15524TIP3 OH2 1963 2.860 3.941 14.293 -0.1716 0.8287 -0.0737 +15524TIP3 H1 1964 2.775 3.914 14.329 1.0763 -1.6409 1.2662 +15524TIP3 H2 1965 2.840 4.020 14.243 -2.7615 2.1003 2.6177 +15525TIP3 OH2 1966 1.985 4.165 10.115 -0.7687 -0.2569 -0.0327 +15525TIP3 H1 1967 2.017 4.225 10.047 -1.4829 0.0327 -0.1156 +15525TIP3 H2 1968 2.007 4.078 10.082 1.0096 -0.0366 0.4593 +15526TIP3 OH2 1969 5.222 11.214 8.529 0.3140 -0.2887 -0.0574 +15526TIP3 H1 1970 5.146 11.227 8.585 0.2902 0.2628 -0.2150 +15526TIP3 H2 1971 5.203 11.265 8.450 0.2470 -1.2304 -0.6650 +15527TIP3 OH2 1972 8.618 1.412 8.239 -0.2931 0.3400 0.5613 +15527TIP3 H1 1973 8.676 1.336 8.242 0.1577 0.5753 -1.1240 +15527TIP3 H2 1974 8.625 1.451 8.326 0.4952 -0.7863 1.0241 +15528TIP3 OH2 1975 0.961 9.681 10.060 0.6550 -0.0652 0.1419 +15528TIP3 H1 1976 0.909 9.644 9.990 -0.5564 1.3624 0.2384 +15528TIP3 H2 1977 0.923 9.645 10.140 1.0664 -0.5104 0.1442 +15529TIP3 OH2 1978 6.214 10.431 13.555 0.1795 0.3396 0.3519 +15529TIP3 H1 1979 6.267 10.436 13.634 1.7415 0.2347 -0.6558 +15529TIP3 H2 1980 6.137 10.381 13.581 1.3891 -1.0324 1.4192 +15530TIP3 OH2 1981 2.104 4.317 9.629 0.1675 0.1302 0.1858 +15530TIP3 H1 1982 2.134 4.318 9.720 0.6560 0.1491 0.0267 +15530TIP3 H2 1983 2.163 4.257 9.584 1.3292 1.7527 -0.5796 +15531TIP3 OH2 1984 3.473 10.439 11.732 -0.3168 0.2443 -0.0465 +15531TIP3 H1 1985 3.410 10.433 11.804 -1.9567 -1.4528 -1.4920 +15531TIP3 H2 1986 3.553 10.399 11.767 -0.6423 0.6469 1.2248 +15532TIP3 OH2 1987 2.814 2.743 12.097 -0.3708 -0.3224 0.6216 +15532TIP3 H1 1988 2.732 2.778 12.062 0.5261 1.1046 -0.1117 +15532TIP3 H2 1989 2.833 2.799 12.173 0.5445 0.1514 0.0551 +15533TIP3 OH2 1990 10.707 10.105 10.122 0.0917 0.0460 0.1069 +15533TIP3 H1 1991 10.736 10.145 10.040 -1.4824 -0.0211 -0.5134 +15533TIP3 H2 1992 10.676 10.180 10.174 0.5189 0.0206 0.4006 +15534TIP3 OH2 1993 7.766 0.002 10.671 0.0941 0.7825 0.3258 +15534TIP3 H1 1994 7.802 -0.035 10.752 -3.2993 -0.0433 1.6426 +15534TIP3 H2 1995 7.692 0.055 10.701 -1.3685 0.3408 -2.2643 +15535TIP3 OH2 1996 10.760 4.373 10.207 -0.5227 -0.0929 -0.2877 +15535TIP3 H1 1997 10.800 4.454 10.240 1.1300 0.2297 -2.8695 +15535TIP3 H2 1998 10.717 4.399 10.125 0.1843 -1.8409 -1.2499 +15536TIP3 OH2 1999 11.176 3.679 11.523 -0.1387 -0.3138 0.1837 +15536TIP3 H1 2000 11.251 3.628 11.491 -0.8425 -0.4621 -1.2879 +15536TIP3 H2 2001 11.145 3.727 11.447 -1.9242 -0.7152 0.6183 +15537TIP3 OH2 2002 0.439 7.973 8.432 0.0741 0.3135 -0.2774 +15537TIP3 H1 2003 0.485 7.931 8.505 -0.3524 -0.8120 -0.6379 +15537TIP3 H2 2004 0.483 7.939 8.354 -0.0136 0.8609 -0.5658 +15538TIP3 OH2 2005 7.400 7.234 12.375 -0.3675 -0.4291 -0.1301 +15538TIP3 H1 2006 7.374 7.215 12.466 -1.6173 -0.7030 -0.5138 +15538TIP3 H2 2007 7.345 7.308 12.350 1.3945 0.9668 -0.0511 +15539TIP3 OH2 2008 8.226 8.439 9.219 -0.3895 0.4682 0.4636 +15539TIP3 H1 2009 8.314 8.468 9.243 0.4783 -2.0407 0.5564 +15539TIP3 H2 2010 8.207 8.486 9.137 1.4038 0.3980 -0.0314 +15540TIP3 OH2 2011 0.085 4.937 15.303 -0.0866 -0.2150 -0.0466 +15540TIP3 H1 2012 0.035 4.896 15.374 -0.5509 0.3383 -0.0423 +15540TIP3 H2 2013 0.023 4.998 15.263 0.1521 -0.5740 -0.9782 +15541TIP3 OH2 2014 0.917 8.609 9.043 0.0151 -0.1876 -0.0155 +15541TIP3 H1 2015 0.840 8.630 9.095 0.2495 -0.5293 0.4760 +15541TIP3 H2 2016 0.887 8.616 8.952 -0.3536 0.5826 0.1545 +15542TIP3 OH2 2017 6.533 10.329 12.846 0.0403 0.0277 0.3406 +15542TIP3 H1 2018 6.561 10.239 12.865 -1.2976 -0.2888 1.0191 +15542TIP3 H2 2019 6.606 10.383 12.874 1.2474 -0.8762 -0.9251 +15543TIP3 OH2 2020 6.136 1.847 14.846 0.1415 0.5269 -0.4856 +15543TIP3 H1 2021 6.076 1.854 14.920 0.8632 1.0657 0.0663 +15543TIP3 H2 2022 6.218 1.884 14.878 0.9431 -0.6883 -1.0326 +15544TIP3 OH2 2023 9.463 4.882 12.736 0.4990 0.0143 -0.1524 +15544TIP3 H1 2024 9.513 4.911 12.660 2.1656 -0.7156 0.6016 +15544TIP3 H2 2025 9.418 4.961 12.767 1.3835 0.7686 -0.7390 +15545TIP3 OH2 2026 3.389 8.095 8.630 0.3504 -0.0558 0.4146 +15545TIP3 H1 2027 3.336 8.144 8.566 -0.0393 1.6393 1.9485 +15545TIP3 H2 2028 3.331 8.023 8.658 -0.4368 0.6543 0.6637 +15546TIP3 OH2 2029 8.368 10.302 12.185 0.1307 0.0804 -0.4741 +15546TIP3 H1 2030 8.354 10.341 12.272 -0.6768 1.1167 -1.0575 +15546TIP3 H2 2031 8.347 10.209 12.197 -0.0195 0.2215 0.4293 +15547TIP3 OH2 2032 4.436 7.047 12.334 -0.3250 0.0996 0.4678 +15547TIP3 H1 2033 4.480 7.095 12.405 -0.6373 -0.3762 0.9908 +15547TIP3 H2 2034 4.357 7.098 12.316 -0.2208 0.2476 0.4306 +15548TIP3 OH2 2035 3.641 6.300 9.647 0.0633 0.4874 -0.3156 +15548TIP3 H1 2036 3.659 6.215 9.687 -1.0681 0.4509 0.1277 +15548TIP3 H2 2037 3.680 6.363 9.707 -0.2436 0.3471 0.0353 +15549TIP3 OH2 2038 11.088 10.458 9.859 0.1522 0.9653 0.1145 +15549TIP3 H1 2039 11.154 10.517 9.895 2.5091 -0.8025 -0.9831 +15549TIP3 H2 2040 11.074 10.393 9.928 1.4922 -0.0184 -0.4679 +15550TIP3 OH2 2041 0.745 10.066 14.957 -0.4460 -0.4308 0.6442 +15550TIP3 H1 2042 0.703 9.988 14.921 -2.3591 -0.1992 2.2146 +15550TIP3 H2 2043 0.674 10.117 14.994 1.2021 0.0793 3.3536 +15551TIP3 OH2 2044 0.118 7.112 10.172 -0.3179 -0.2425 0.3982 +15551TIP3 H1 2045 0.207 7.112 10.207 0.3321 -0.8711 -1.1662 +15551TIP3 H2 2046 0.118 7.040 10.109 -2.3837 -1.2360 1.4400 +15552TIP3 OH2 2047 8.355 4.637 14.791 -0.1629 -0.2863 -0.5813 +15552TIP3 H1 2048 8.295 4.701 14.830 0.8208 1.1389 -1.3094 +15552TIP3 H2 2049 8.362 4.663 14.699 -0.4577 -2.0379 -1.1300 +15553TIP3 OH2 2050 1.692 4.683 9.726 -0.2993 0.2694 -0.2501 +15553TIP3 H1 2051 1.683 4.775 9.698 -0.0478 -0.5349 -3.3747 +15553TIP3 H2 2052 1.783 4.661 9.707 -0.5928 -0.8605 -0.3898 +15554TIP3 OH2 2053 10.502 9.117 10.267 -0.3117 -0.1869 0.2883 +15554TIP3 H1 2054 10.449 9.122 10.188 0.3345 -0.6232 -0.1841 +15554TIP3 H2 2055 10.459 9.177 10.328 0.0156 1.3222 -0.8867 +15555TIP3 OH2 2056 3.233 7.461 15.302 -0.5381 -0.3921 -0.2499 +15555TIP3 H1 2057 3.198 7.517 15.371 -0.9650 -1.2251 0.2245 +15555TIP3 H2 2058 3.253 7.379 15.345 -0.8087 -0.9301 -1.1182 +15556TIP3 OH2 2059 1.806 2.961 11.882 0.1117 0.0062 -0.7389 +15556TIP3 H1 2060 1.743 2.933 11.949 0.1834 -2.7669 -1.7014 +15556TIP3 H2 2061 1.851 3.036 11.921 -0.0902 -1.2794 2.1715 +15557TIP3 OH2 2062 8.548 1.855 7.838 0.2582 -0.2899 -0.1377 +15557TIP3 H1 2063 8.602 1.792 7.790 -0.7903 -2.1954 1.0148 +15557TIP3 H2 2064 8.464 1.810 7.850 -0.5436 1.3421 0.7734 +15558TIP3 OH2 2065 8.458 2.411 14.270 0.3795 -0.1306 -1.3087 +15558TIP3 H1 2066 8.455 2.373 14.357 -0.1043 2.5724 -0.0191 +15558TIP3 H2 2067 8.434 2.340 14.211 1.7176 -2.3111 0.6258 +15559TIP3 OH2 2068 9.050 0.906 15.212 0.0456 -0.2846 -0.0987 +15559TIP3 H1 2069 9.129 0.946 15.249 -0.3644 -1.8305 2.7248 +15559TIP3 H2 2070 8.978 0.944 15.263 -0.7544 -1.0011 -0.6707 +15560TIP3 OH2 2071 8.627 0.662 16.105 -0.1256 -0.4729 -0.3280 +15560TIP3 H1 2072 8.561 0.686 16.040 -0.6099 0.2006 0.3951 +15560TIP3 H2 2073 8.578 0.652 16.186 0.3623 -2.0374 -0.2003 +15561TIP3 OH2 2074 7.000 0.905 7.858 0.0887 0.7440 -0.1858 +15561TIP3 H1 2075 6.972 0.822 7.896 0.8760 0.5670 0.0073 +15561TIP3 H2 2076 7.033 0.883 7.771 -0.9031 1.0377 -0.6622 +15562TIP3 OH2 2077 10.865 6.082 10.658 -0.1183 0.3526 0.9191 +15562TIP3 H1 2078 10.874 6.156 10.598 1.0493 -1.0748 -0.7721 +15562TIP3 H2 2079 10.828 6.012 10.604 3.2625 -1.7565 1.0630 +15563TIP3 OH2 2080 3.513 3.427 11.144 -0.1379 -0.1141 -0.3983 +15563TIP3 H1 2081 3.525 3.399 11.235 2.5190 -1.7081 -1.1281 +15563TIP3 H2 2082 3.579 3.378 11.095 -1.4022 0.7772 -3.2035 +15564TIP3 OH2 2083 2.396 1.585 7.748 -0.0689 -0.1124 -0.1094 +15564TIP3 H1 2084 2.483 1.553 7.771 0.1531 1.0117 0.6647 +15564TIP3 H2 2085 2.336 1.521 7.787 0.3570 0.6578 1.9228 +15565TIP3 OH2 2086 5.667 10.554 8.938 -0.4269 0.1439 -0.3997 +15565TIP3 H1 2087 5.649 10.508 9.020 1.3184 0.9174 0.4795 +15565TIP3 H2 2088 5.590 10.608 8.924 -0.3209 0.8449 1.3671 +15566TIP3 OH2 2089 4.037 3.313 8.686 -0.5583 0.2312 -0.4185 +15566TIP3 H1 2090 4.014 3.399 8.721 -0.4352 0.3965 -0.7459 +15566TIP3 H2 2091 4.020 3.320 8.592 -2.3781 -0.6840 -0.2057 +15567TIP3 OH2 2092 5.836 8.887 14.114 0.1557 -0.1211 0.2918 +15567TIP3 H1 2093 5.919 8.881 14.068 0.6884 -1.8081 1.3995 +15567TIP3 H2 2094 5.836 8.813 14.174 -2.1582 -0.1847 0.3122 +15568TIP3 OH2 2095 9.083 10.943 13.554 -0.7561 -0.6288 -0.3512 +15568TIP3 H1 2096 9.137 10.936 13.632 -1.4190 0.1121 0.2006 +15568TIP3 H2 2097 9.103 10.865 13.503 -2.5413 -2.7861 2.0003 +15569TIP3 OH2 2098 1.888 0.106 10.673 0.3724 0.1477 0.4065 +15569TIP3 H1 2099 1.854 0.173 10.614 -0.9500 -1.8180 -1.2050 +15569TIP3 H2 2100 1.870 0.024 10.628 -0.5282 -1.4841 3.4804 +15570TIP3 OH2 2101 7.425 5.795 9.052 0.5679 -0.5639 -0.5596 +15570TIP3 H1 2102 7.498 5.758 9.101 -0.5638 -1.0887 0.8016 +15570TIP3 H2 2103 7.454 5.883 9.029 0.5843 0.3631 2.5424 +15571TIP3 OH2 2104 7.764 11.036 8.988 0.1802 0.4594 0.3592 +15571TIP3 H1 2105 7.689 11.076 8.943 -0.0736 -0.2577 0.1413 +15571TIP3 H2 2106 7.832 11.103 8.983 -0.1990 0.8228 -0.1154 +15572TIP3 OH2 2107 11.675 2.295 9.603 0.3163 0.4947 0.3759 +15572TIP3 H1 2108 11.624 2.371 9.630 1.3319 0.9294 1.1619 +15572TIP3 H2 2109 11.661 2.288 9.509 1.5805 2.7430 -0.0384 +15573TIP3 OH2 2110 0.795 4.100 8.158 -0.7769 -0.3531 -0.0461 +15573TIP3 H1 2111 0.706 4.123 8.182 -0.0711 1.6619 0.8722 +15573TIP3 H2 2112 0.786 4.047 8.078 -2.8637 -2.1114 1.2648 +15574TIP3 OH2 2113 0.448 7.087 13.361 -0.1801 -0.0076 -0.3498 +15574TIP3 H1 2114 0.521 7.069 13.421 -0.6162 0.4451 0.3318 +15574TIP3 H2 2115 0.472 7.169 13.318 0.0248 -0.2126 -0.6314 +15575TIP3 OH2 2116 4.866 7.818 9.715 0.4285 -0.2888 -0.0179 +15575TIP3 H1 2117 4.788 7.766 9.698 1.7734 -1.9703 -1.6162 +15575TIP3 H2 2118 4.850 7.901 9.670 0.3238 -1.4030 -2.2040 +15576TIP3 OH2 2119 5.049 4.310 11.242 0.3016 -0.5503 0.7159 +15576TIP3 H1 2120 4.965 4.264 11.245 0.7497 -1.3316 1.9713 +15576TIP3 H2 2121 5.113 4.242 11.223 0.9452 -0.4519 2.3828 +15577TIP3 OH2 2122 6.992 3.269 13.554 0.3784 -0.7164 0.3958 +15577TIP3 H1 2123 6.984 3.208 13.480 -0.6226 -0.9779 0.7023 +15577TIP3 H2 2124 7.069 3.322 13.533 0.6964 -1.4402 -0.3505 +15578TIP3 OH2 2125 9.084 4.954 8.000 -0.1296 -0.1822 0.2907 +15578TIP3 H1 2126 9.003 4.907 7.980 -0.3539 -0.0127 0.7904 +15578TIP3 H2 2127 9.108 4.997 7.917 -0.0227 -1.0131 -0.1225 +15579TIP3 OH2 2128 1.192 9.408 14.145 0.0752 0.5521 -0.2560 +15579TIP3 H1 2129 1.272 9.429 14.096 -0.2055 2.1986 -0.0567 +15579TIP3 H2 2130 1.224 9.369 14.226 0.7896 2.5566 0.4812 +15580TIP3 OH2 2131 5.153 0.960 7.849 0.0293 -0.1725 0.1622 +15580TIP3 H1 2132 5.220 1.026 7.870 0.8965 -1.2409 0.8617 +15580TIP3 H2 2133 5.168 0.940 7.757 1.7411 -1.5139 0.6740 +15581TIP3 OH2 2134 8.719 0.183 13.398 -0.0316 0.2668 0.1319 +15581TIP3 H1 2135 8.768 0.255 13.437 -0.7389 1.1561 -0.5593 +15581TIP3 H2 2136 8.661 0.153 13.468 0.3558 0.2911 0.4626 +15582TIP3 OH2 2137 5.484 11.635 17.047 0.6275 -0.2336 0.3148 +15582TIP3 H1 2138 5.497 11.703 16.980 -0.8249 -1.1516 -0.9517 +15582TIP3 H2 2139 5.524 11.557 17.008 0.0066 -0.7109 0.6345 +15583TIP3 OH2 2140 1.417 5.056 9.378 0.5495 -0.1071 -0.2876 +15583TIP3 H1 2141 1.404 5.098 9.293 1.6795 0.9882 0.0573 +15583TIP3 H2 2142 1.331 5.019 9.400 -0.3877 1.6701 -0.7980 +15584TIP3 OH2 2143 5.477 4.282 11.825 0.3628 -0.1108 0.4936 +15584TIP3 H1 2144 5.554 4.335 11.845 0.1682 0.2720 0.2303 +15584TIP3 H2 2145 5.420 4.340 11.775 0.3605 -0.7131 -0.2255 +15585TIP3 OH2 2146 4.645 11.488 8.074 -0.3036 -1.0699 -0.0816 +15585TIP3 H1 2147 4.640 11.569 8.125 1.9172 -0.2954 -0.9388 +15585TIP3 H2 2148 4.564 11.442 8.093 -0.8041 0.4903 1.9046 +15586TIP3 OH2 2149 3.226 2.917 10.322 0.0302 -0.3837 0.2171 +15586TIP3 H1 2150 3.203 2.850 10.257 0.4039 -0.7325 0.4377 +15586TIP3 H2 2151 3.273 2.869 10.390 1.3743 0.2990 -0.2005 +15587TIP3 OH2 2152 11.358 7.055 9.619 -0.1250 0.0126 0.2437 +15587TIP3 H1 2153 11.347 7.150 9.630 0.1892 0.5900 -3.1839 +15587TIP3 H2 2154 11.272 7.024 9.589 0.1548 -0.5128 -0.0337 +15588TIP3 OH2 2155 4.885 4.525 10.481 -0.2098 -0.2184 0.2698 +15588TIP3 H1 2156 4.803 4.477 10.483 -1.0782 1.1598 -0.2984 +15588TIP3 H2 2157 4.952 4.459 10.465 -0.8800 -1.7002 2.9797 +15589TIP3 OH2 2158 4.441 1.403 13.577 -0.1325 -0.0565 0.3173 +15589TIP3 H1 2159 4.510 1.460 13.543 -0.0994 -0.0573 0.3847 +15589TIP3 H2 2160 4.471 1.314 13.556 -1.0550 0.0027 -1.4871 +15590TIP3 OH2 2161 11.360 5.780 10.654 0.3182 -0.0122 -0.0303 +15590TIP3 H1 2162 11.407 5.856 10.689 1.8720 0.7449 -3.3581 +15590TIP3 H2 2163 11.428 5.714 10.641 -0.3091 -0.5042 -0.8915 +15591TIP3 OH2 2164 7.618 4.572 7.341 -0.1339 0.5519 -0.0549 +15591TIP3 H1 2165 7.655 4.486 7.356 -1.3093 0.2478 1.3519 +15591TIP3 H2 2166 7.560 4.561 7.265 2.4514 1.0268 -2.2533 +15592TIP3 OH2 2167 9.601 3.813 10.241 -0.3798 -0.1088 0.1615 +15592TIP3 H1 2168 9.611 3.751 10.169 0.7871 1.5874 -1.2214 +15592TIP3 H2 2169 9.522 3.862 10.219 0.7752 1.4103 -0.8477 +15593TIP3 OH2 2170 7.374 4.617 13.614 0.3633 0.1959 -0.0839 +15593TIP3 H1 2171 7.404 4.693 13.664 0.5648 -0.8689 1.4832 +15593TIP3 H2 2172 7.304 4.579 13.668 -0.0215 -0.4817 -1.0439 +15594TIP3 OH2 2173 10.509 6.107 14.342 0.3259 -0.1839 -0.3525 +15594TIP3 H1 2174 10.438 6.047 14.318 1.3273 -0.9447 -1.5570 +15594TIP3 H2 2175 10.588 6.065 14.307 1.7926 -0.6981 3.1338 +15595TIP3 OH2 2176 2.519 9.595 12.096 -0.0943 0.1537 -0.0328 +15595TIP3 H1 2177 2.542 9.685 12.073 -1.7838 0.7228 0.3668 +15595TIP3 H2 2178 2.502 9.598 12.190 -0.2040 -0.5766 -0.0252 +15596TIP3 OH2 2179 4.692 6.790 11.489 -0.1560 -0.1399 -0.5571 +15596TIP3 H1 2180 4.738 6.771 11.407 -0.1561 -0.5230 -0.4682 +15596TIP3 H2 2181 4.608 6.745 11.480 0.1048 -0.7377 -0.0751 +15597TIP3 OH2 2182 3.772 1.579 13.329 -0.1970 -0.4673 0.7953 +15597TIP3 H1 2183 3.816 1.587 13.244 -1.1215 2.0711 0.4774 +15597TIP3 H2 2184 3.841 1.547 13.388 0.4819 -2.2424 -0.8194 +15598TIP3 OH2 2185 1.832 7.344 8.692 0.6527 0.1237 0.6290 +15598TIP3 H1 2186 1.837 7.278 8.761 0.0171 0.1053 0.6633 +15598TIP3 H2 2187 1.741 7.342 8.664 0.7251 0.7039 0.3449 +15599TIP3 OH2 2188 1.626 5.173 12.333 0.1991 0.1113 0.2130 +15599TIP3 H1 2189 1.710 5.206 12.363 1.4540 -1.0382 -1.8211 +15599TIP3 H2 2190 1.617 5.206 12.244 -1.4923 0.1569 0.3678 +15600TIP3 OH2 2191 1.849 8.461 11.590 0.0901 -0.4855 -0.0000 +15600TIP3 H1 2192 1.788 8.534 11.603 0.2385 -0.4423 0.4838 +15600TIP3 H2 2193 1.903 8.461 11.669 -0.6323 -1.8208 0.5260 +15601TIP3 OH2 2194 4.376 3.662 15.108 0.0194 -0.1756 -1.2100 +15601TIP3 H1 2195 4.414 3.601 15.171 0.1044 -0.3085 -1.3891 +15601TIP3 H2 2196 4.413 3.747 15.131 0.4911 -0.3187 -1.4380 +15602TIP3 OH2 2197 1.036 0.683 12.199 0.1795 0.1796 0.7942 +15602TIP3 H1 2198 0.967 0.748 12.208 1.1149 1.3054 0.1076 +15602TIP3 H2 2199 0.994 0.608 12.157 -0.8415 0.4508 1.3077 +15603TIP3 OH2 2200 8.627 0.143 8.915 -0.0730 -0.2183 -0.4611 +15603TIP3 H1 2201 8.623 0.087 8.994 -0.2991 -1.4259 -1.2984 +15603TIP3 H2 2202 8.547 0.195 8.919 0.3572 0.3972 0.5687 +15604TIP3 OH2 2203 1.720 8.607 16.093 -0.2113 0.5310 0.1033 +15604TIP3 H1 2204 1.633 8.586 16.060 0.0271 -1.6586 0.6739 +15604TIP3 H2 2205 1.706 8.633 16.184 -0.3152 0.6929 0.0408 +15605TIP3 OH2 2206 8.955 8.895 15.683 -0.4589 -0.0682 0.6559 +15605TIP3 H1 2207 8.947 8.977 15.634 -0.5413 -0.6948 -0.4205 +15605TIP3 H2 2208 8.924 8.828 15.622 3.4495 -1.4281 -0.0999 +15606TIP3 OH2 2209 10.136 5.206 10.224 -0.1893 -0.6664 0.1500 +15606TIP3 H1 2210 10.141 5.144 10.151 -2.6534 -0.3619 -0.3596 +15606TIP3 H2 2211 10.145 5.292 10.184 -1.9027 -0.4785 0.1054 +15607TIP3 OH2 2212 0.287 9.924 13.678 0.3642 0.1055 -0.7743 +15607TIP3 H1 2213 0.332 9.971 13.748 0.0391 1.2595 -1.3174 +15607TIP3 H2 2214 0.213 9.980 13.656 1.1561 0.3884 -2.8917 +15608TIP3 OH2 2215 6.777 6.315 13.418 -0.7263 0.0024 0.2578 +15608TIP3 H1 2216 6.854 6.332 13.364 -1.4604 0.8614 -0.5573 +15608TIP3 H2 2217 6.706 6.304 13.355 -1.2891 -0.7135 1.0000 +15609TIP3 OH2 2218 6.220 7.985 11.597 0.1358 -0.1763 0.3084 +15609TIP3 H1 2219 6.279 7.910 11.600 0.1625 -0.1992 -0.6062 +15609TIP3 H2 2220 6.220 8.019 11.686 -0.9709 -2.0886 1.0832 +15610TIP3 OH2 2221 0.723 2.987 12.454 0.5199 -0.4952 0.1165 +15610TIP3 H1 2222 0.662 2.980 12.527 1.0697 0.9883 0.7487 +15610TIP3 H2 2223 0.668 2.979 12.376 -0.7449 2.1604 0.6326 +15611TIP3 OH2 2224 9.825 0.451 10.188 -0.0601 -0.2056 -0.0004 +15611TIP3 H1 2225 9.897 0.495 10.141 2.1232 -2.2014 1.2454 +15611TIP3 H2 2226 9.797 0.382 10.128 -0.1035 -0.1791 -0.0108 +15612TIP3 OH2 2227 5.753 9.655 11.494 -0.0888 0.1300 0.1026 +15612TIP3 H1 2228 5.838 9.691 11.469 -0.7723 1.0436 -1.0271 +15612TIP3 H2 2229 5.728 9.706 11.571 -0.1820 0.7433 -0.3304 +15613TIP3 OH2 2230 5.431 8.999 15.858 -0.1013 -0.0756 0.3241 +15613TIP3 H1 2231 5.397 8.967 15.774 -1.2088 -0.8002 1.0279 +15613TIP3 H2 2232 5.431 8.923 15.915 0.8375 0.3679 0.9395 +15614TIP3 OH2 2233 2.160 10.127 15.185 0.1589 0.1540 -0.0210 +15614TIP3 H1 2234 2.107 10.079 15.249 0.6940 -2.0198 -1.0799 +15614TIP3 H2 2235 2.237 10.071 15.172 1.3470 1.8658 -0.5940 +15615TIP3 OH2 2236 9.090 1.252 13.360 -0.0886 -0.1965 -0.3855 +15615TIP3 H1 2237 9.068 1.337 13.399 1.2589 -0.3736 0.8721 +15615TIP3 H2 2238 9.143 1.209 13.427 -2.1690 -2.7767 -0.2561 +15616TIP3 OH2 2239 6.101 3.839 11.464 -0.3349 -0.0757 0.1396 +15616TIP3 H1 2240 6.103 3.780 11.388 -2.3416 -1.1477 0.8407 +15616TIP3 H2 2241 6.043 3.910 11.438 -1.5474 -0.7719 0.8295 +15617TIP3 OH2 2242 11.006 5.359 12.990 0.2491 0.2028 0.1296 +15617TIP3 H1 2243 10.978 5.281 12.942 -0.8804 0.7705 -0.1742 +15617TIP3 H2 2244 11.050 5.413 12.924 -0.1556 0.4092 0.0267 +15618TIP3 OH2 2245 5.787 6.930 12.906 -0.0317 -0.0316 -0.4677 +15618TIP3 H1 2246 5.719 6.867 12.882 0.8513 -1.2046 -0.0344 +15618TIP3 H2 2247 5.763 6.960 12.993 -0.9041 0.9012 -1.0061 +15619TIP3 OH2 2248 4.938 1.473 12.098 0.0604 0.9702 -0.2971 +15619TIP3 H1 2249 4.915 1.382 12.118 0.6999 0.8127 -0.2723 +15619TIP3 H2 2250 4.865 1.524 12.134 -1.4312 0.3516 -2.2027 +15620TIP3 OH2 2251 0.959 8.792 14.785 0.5296 0.0982 0.5548 +15620TIP3 H1 2252 0.969 8.801 14.691 -1.7997 -0.1163 0.2273 +15620TIP3 H2 2253 0.872 8.828 14.804 -0.1401 -2.1472 2.2060 +15621TIP3 OH2 2254 1.840 0.581 12.432 -0.2825 -0.2043 -0.0064 +15621TIP3 H1 2255 1.873 0.528 12.504 -0.3150 -0.9915 -0.5625 +15621TIP3 H2 2256 1.893 0.661 12.435 -0.1729 -0.2995 0.7803 +15622TIP3 OH2 2257 4.023 1.377 8.663 0.3957 0.5916 0.0383 +15622TIP3 H1 2258 4.057 1.465 8.681 1.1146 0.3885 -0.3100 +15622TIP3 H2 2259 4.040 1.328 8.743 0.3589 0.6548 0.0857 +15623TIP3 OH2 2260 6.701 10.913 10.666 -0.2193 -0.2041 -0.5980 +15623TIP3 H1 2261 6.793 10.905 10.691 0.4224 -0.8599 -2.8812 +15623TIP3 H2 2262 6.690 10.850 10.594 -3.1263 -2.0250 1.2368 +15624TIP3 OH2 2263 2.267 0.839 14.849 -0.0391 0.0288 -0.1420 +15624TIP3 H1 2264 2.312 0.919 14.821 0.6216 -0.5867 -0.8889 +15624TIP3 H2 2265 2.177 0.866 14.864 -0.3023 0.5240 -2.3314 +15625TIP3 OH2 2266 0.097 1.211 13.661 -0.0773 -0.0106 0.6993 +15625TIP3 H1 2267 0.049 1.268 13.720 -0.7116 -1.4171 1.5729 +15625TIP3 H2 2268 0.181 1.256 13.648 -0.9873 1.6944 0.3902 +15626TIP3 OH2 2269 6.828 10.123 10.837 0.0834 0.0631 0.7183 +15626TIP3 H1 2270 6.877 10.108 10.918 1.2689 1.7815 0.3759 +15626TIP3 H2 2271 6.799 10.214 10.842 0.1038 0.1754 -0.7399 +15627TIP3 OH2 2272 0.630 8.163 14.781 -0.3096 0.0533 0.0718 +15627TIP3 H1 2273 0.672 8.248 14.770 -1.0015 0.6844 1.8827 +15627TIP3 H2 2274 0.700 8.100 14.764 1.8680 1.0427 3.9236 +15628TIP3 OH2 2275 6.921 2.529 10.583 0.3789 -0.1303 0.2382 +15628TIP3 H1 2276 6.949 2.619 10.596 -1.7065 0.5944 0.0898 +15628TIP3 H2 2277 6.908 2.521 10.489 0.1649 -0.4680 0.2948 +15629TIP3 OH2 2278 5.075 10.502 14.993 -0.2274 0.0701 0.2886 +15629TIP3 H1 2279 5.052 10.512 14.900 1.5680 0.2335 -0.1680 +15629TIP3 H2 2280 4.991 10.510 15.039 -1.4804 -1.9546 -1.4193 +15630TIP3 OH2 2281 10.926 3.150 15.000 -0.2697 0.1189 -0.2165 +15630TIP3 H1 2282 11.020 3.168 15.009 -0.0889 1.3067 -3.2800 +15630TIP3 H2 2283 10.921 3.080 14.935 -1.5192 -0.7264 0.7383 +15631TIP3 OH2 2284 10.689 1.982 12.622 -0.3457 -0.0879 0.8292 +15631TIP3 H1 2285 10.596 1.960 12.624 -0.9483 2.1318 0.3135 +15631TIP3 H2 2286 10.710 2.005 12.712 0.1618 -2.0993 1.2707 +15632TIP3 OH2 2287 9.931 9.858 10.527 0.0837 -0.5361 -0.0637 +15632TIP3 H1 2288 9.927 9.907 10.610 -1.0767 -1.7327 0.6252 +15632TIP3 H2 2289 9.853 9.887 10.480 -1.0263 -2.2147 0.6687 +15633TIP3 OH2 2290 1.431 7.208 9.318 -0.2277 -0.4586 -0.5739 +15633TIP3 H1 2291 1.471 7.134 9.272 -0.0158 0.7001 -2.3399 +15633TIP3 H2 2292 1.367 7.242 9.257 -0.1932 0.9378 0.1340 +15634TIP3 OH2 2293 5.917 3.523 14.076 -0.1891 0.6565 0.1347 +15634TIP3 H1 2294 5.958 3.590 14.131 0.2257 0.5482 -0.0369 +15634TIP3 H2 2295 5.863 3.574 14.015 1.4249 0.9894 -1.1015 +15635TIP3 OH2 2296 2.698 5.542 15.478 -0.3906 0.2198 0.0400 +15635TIP3 H1 2297 2.743 5.459 15.467 0.0701 0.1320 2.1845 +15635TIP3 H2 2298 2.767 5.608 15.474 -0.4307 0.3022 0.5748 +15636TIP3 OH2 2299 4.024 3.574 8.264 0.1359 0.1832 0.3252 +15636TIP3 H1 2300 4.041 3.534 8.179 4.0613 1.2649 0.4323 +15636TIP3 H2 2301 4.006 3.500 8.322 1.5784 -0.9475 -0.6167 +15637TIP3 OH2 2302 2.130 3.875 13.836 0.0148 0.5503 0.4093 +15637TIP3 H1 2303 2.224 3.855 13.836 0.0630 0.7570 0.8527 +15637TIP3 H2 2304 2.088 3.794 13.863 0.2507 1.1657 2.8764 +15638TIP3 OH2 2305 6.943 6.880 11.207 -0.1179 0.0227 0.4005 +15638TIP3 H1 2306 6.923 6.901 11.298 -0.4826 -0.0509 0.3412 +15638TIP3 H2 2307 7.037 6.897 11.198 0.2145 -1.3260 1.1640 +15639TIP3 OH2 2308 7.998 2.111 11.034 0.3533 0.6735 0.1268 +15639TIP3 H1 2309 7.954 2.149 10.957 1.6916 0.3752 -0.8030 +15639TIP3 H2 2310 7.926 2.091 11.094 -0.7005 1.1934 -0.9115 +15640TIP3 OH2 2311 4.600 7.164 13.279 0.3245 -0.0062 0.1158 +15640TIP3 H1 2312 4.586 7.256 13.258 0.5246 -0.1806 -0.8243 +15640TIP3 H2 2313 4.694 7.156 13.293 0.4587 -0.2554 -0.8338 +15641TIP3 OH2 2314 2.525 7.645 15.253 0.0967 -0.3259 0.2922 +15641TIP3 H1 2315 2.545 7.561 15.293 0.8308 -0.1568 0.3010 +15641TIP3 H2 2316 2.594 7.703 15.284 1.1504 -0.3619 -1.8199 +15642TIP3 OH2 2317 6.317 8.228 14.445 -0.3377 0.1515 -0.5504 +15642TIP3 H1 2318 6.349 8.228 14.355 0.4351 1.5154 -0.3044 +15642TIP3 H2 2319 6.386 8.186 14.496 -0.2915 0.3531 -0.4465 +15643TIP3 OH2 2320 4.462 4.687 12.413 -0.0637 0.0615 -0.2592 +15643TIP3 H1 2321 4.452 4.678 12.318 0.2804 -0.3328 -0.2579 +15643TIP3 H2 2322 4.550 4.654 12.432 -1.0261 -2.2374 0.5105 +15644TIP3 OH2 2323 7.121 9.509 11.727 0.5095 -0.5096 0.3992 +15644TIP3 H1 2324 7.042 9.553 11.695 0.6305 0.0867 0.9003 +15644TIP3 H2 2325 7.097 9.416 11.730 -0.2134 -0.3188 0.6651 +15645TIP3 OH2 2326 9.932 4.491 13.461 0.3674 0.0607 0.1386 +15645TIP3 H1 2327 10.004 4.544 13.428 0.4290 1.6749 2.6419 +15645TIP3 H2 2328 9.969 4.403 13.469 0.8447 -0.0309 -2.1785 +15646TIP3 OH2 2329 3.711 3.216 8.592 0.4042 0.0461 0.0512 +15646TIP3 H1 2330 3.745 3.134 8.556 -0.9939 -0.3020 -0.5786 +15646TIP3 H2 2331 3.616 3.204 8.593 0.2112 1.3967 0.6072 +15647TIP3 OH2 2332 2.220 3.642 13.578 0.1825 -0.1901 -0.4226 +15647TIP3 H1 2333 2.222 3.679 13.666 0.6956 0.3945 -0.6689 +15647TIP3 H2 2334 2.245 3.550 13.590 -0.1632 -0.2169 0.0887 +15648TIP3 OH2 2335 0.798 6.207 12.816 -0.0115 -0.4600 -0.0767 +15648TIP3 H1 2336 0.886 6.235 12.789 0.1423 1.5370 2.1479 +15648TIP3 H2 2337 0.807 6.189 12.910 -1.3800 -3.0560 -0.3527 +15649TIP3 OH2 2338 6.641 5.759 14.290 0.6858 -0.0819 0.1632 +15649TIP3 H1 2339 6.583 5.784 14.218 0.0714 -0.5187 0.4962 +15649TIP3 H2 2340 6.729 5.773 14.256 0.3987 -0.1229 -0.6172 +15650TIP3 OH2 2341 11.230 6.100 13.824 -0.2609 0.6339 -0.0874 +15650TIP3 H1 2342 11.288 6.173 13.803 1.5137 -0.2062 1.5353 +15650TIP3 H2 2343 11.186 6.126 13.905 1.7972 -0.7337 1.5799 +15651TIP3 OH2 2344 0.170 6.675 13.766 -0.0479 -0.0851 -0.7202 +15651TIP3 H1 2345 0.228 6.706 13.836 -1.5227 0.9572 0.0912 +15651TIP3 H2 2346 0.224 6.679 13.687 0.7089 1.8174 -0.1648 +15652TIP3 OH2 2347 10.076 0.593 10.128 -0.3431 0.3557 -0.1193 +15652TIP3 H1 2348 10.128 0.548 10.062 -0.8467 -0.4555 0.0278 +15652TIP3 H2 2349 10.037 0.667 10.082 -1.3911 -0.6835 -0.9830 +15653TIP3 OH2 2350 2.491 2.596 13.666 -0.4402 0.6049 0.1036 +15653TIP3 H1 2351 2.505 2.603 13.761 3.3971 1.7574 -0.4035 +15653TIP3 H2 2352 2.506 2.684 13.633 -1.2101 0.1102 -1.6616 +15654TIP3 OH2 2353 10.563 5.401 7.025 -0.4744 -0.1272 -0.5983 +15654TIP3 H1 2354 10.508 5.477 7.047 -1.1174 -0.6652 -0.2823 +15654TIP3 H2 2355 10.501 5.329 7.017 0.2456 -0.8995 0.4440 +15655TIP3 OH2 2356 3.086 5.153 10.474 0.0422 -0.1610 -0.5145 +15655TIP3 H1 2357 3.005 5.174 10.427 -0.5701 0.5944 0.8058 +15655TIP3 H2 2358 3.118 5.238 10.506 1.4461 -0.4353 -1.1315 +15656TIP3 OH2 2359 2.294 8.377 9.886 0.2218 0.2449 0.2493 +15656TIP3 H1 2360 2.226 8.433 9.849 0.3647 0.7316 0.7057 +15656TIP3 H2 2361 2.369 8.390 9.828 0.5541 1.2736 0.8885 +15657TIP3 OH2 2362 5.218 3.533 9.069 -0.0275 0.2803 -0.2845 +15657TIP3 H1 2363 5.158 3.483 9.124 -2.0240 1.5019 -1.2505 +15657TIP3 H2 2364 5.251 3.602 9.127 -1.1849 0.8374 -0.2600 +15658TIP3 OH2 2365 4.586 6.642 11.842 -0.5304 0.4327 0.2675 +15658TIP3 H1 2366 4.517 6.625 11.907 -1.7593 2.3121 -0.4347 +15658TIP3 H2 2367 4.636 6.715 11.879 0.1823 0.0260 0.1126 +15659TIP3 OH2 2368 3.438 7.197 14.128 0.4318 -0.2023 0.1346 +15659TIP3 H1 2369 3.517 7.219 14.177 -0.9217 2.0867 1.5442 +15659TIP3 H2 2370 3.386 7.145 14.190 1.1155 -2.4976 -1.1004 +15660TIP3 OH2 2371 4.564 6.197 9.192 0.3076 0.2897 -0.1327 +15660TIP3 H1 2372 4.622 6.159 9.258 -1.4087 0.0869 1.3397 +15660TIP3 H2 2373 4.557 6.290 9.216 -0.9235 0.0637 0.4893 +15661TIP3 OH2 2374 6.505 7.935 11.865 0.0806 -0.5136 0.7026 +15661TIP3 H1 2375 6.575 7.881 11.901 1.1988 1.1975 1.2064 +15661TIP3 H2 2376 6.550 8.008 11.823 -1.3554 -0.2928 -0.5628 +15662TIP3 OH2 2377 8.073 1.063 14.531 -0.2690 -0.2978 -0.2117 +15662TIP3 H1 2378 8.098 1.130 14.596 -2.2667 0.1966 0.1191 +15662TIP3 H2 2379 8.037 0.992 14.583 3.0737 -2.3928 -0.4447 +15663TIP3 OH2 2380 7.624 0.313 9.160 -0.0576 0.0272 -0.4758 +15663TIP3 H1 2381 7.681 0.315 9.238 1.6151 1.2572 -1.6563 +15663TIP3 H2 2382 7.572 0.393 9.166 -0.5185 -0.2829 -0.2364 +15664TIP3 OH2 2383 2.753 1.377 10.565 -0.2894 0.1474 -0.1619 +15664TIP3 H1 2384 2.659 1.393 10.556 -0.2497 -0.0757 -1.0775 +15664TIP3 H2 2385 2.760 1.286 10.595 -0.3378 -0.3449 -1.5841 +15665TIP3 OH2 2386 9.636 10.964 12.130 -0.0142 -0.2625 -0.8512 +15665TIP3 H1 2387 9.605 10.888 12.179 2.1376 -0.8024 -0.2267 +15665TIP3 H2 2388 9.560 11.023 12.126 -1.0885 -1.4770 0.5568 +15666TIP3 OH2 2389 3.054 5.678 7.212 -0.3692 0.6238 -0.7357 +15666TIP3 H1 2390 3.092 5.696 7.298 -0.9531 -0.6191 -0.1865 +15666TIP3 H2 2391 3.067 5.584 7.200 0.5304 0.9337 -2.4324 +15667TIP3 OH2 2392 1.982 3.563 8.106 -0.0581 -0.4182 0.2999 +15667TIP3 H1 2393 2.033 3.558 8.187 -0.2697 0.6524 0.5129 +15667TIP3 H2 2394 1.923 3.637 8.119 -0.5417 -0.6340 -0.5851 +15668TIP3 OH2 2395 6.416 0.512 8.486 -0.3071 -0.3180 -0.0100 +15668TIP3 H1 2396 6.422 0.417 8.478 -0.0563 -0.3815 0.8641 +15668TIP3 H2 2397 6.505 0.543 8.468 -0.0025 -0.3799 1.3153 +15669TIP3 OH2 2398 5.723 7.472 13.791 0.1993 0.1592 0.3678 +15669TIP3 H1 2399 5.690 7.561 13.783 0.0826 0.3032 2.1473 +15669TIP3 H2 2400 5.779 7.474 13.869 2.2645 -0.7280 -0.9890 +15670TIP3 OH2 2401 11.525 1.453 9.921 0.6539 -0.2997 0.4524 +15670TIP3 H1 2402 11.520 1.363 9.890 -1.4825 0.4898 -1.8378 +15670TIP3 H2 2403 11.451 1.462 9.981 0.3969 0.0943 0.0857 +15671TIP3 OH2 2404 5.191 1.505 12.008 -0.2655 -0.1458 -0.6983 +15671TIP3 H1 2405 5.168 1.544 11.923 0.9433 0.1396 -0.9165 +15671TIP3 H2 2406 5.107 1.492 12.052 -0.9404 -0.6089 -2.0682 +15672TIP3 OH2 2407 8.725 0.768 8.535 0.1106 -0.3582 0.1217 +15672TIP3 H1 2408 8.724 0.783 8.629 -1.0373 0.2660 0.0319 +15672TIP3 H2 2409 8.709 0.675 8.524 -0.0123 -0.3842 0.5362 +15673TIP3 OH2 2410 2.382 11.139 10.634 -0.6827 0.2150 -0.7910 +15673TIP3 H1 2411 2.460 11.195 10.633 -1.1225 0.8330 -0.6425 +15673TIP3 H2 2412 2.359 11.133 10.726 -0.7071 -0.1198 -0.8184 +15674TIP3 OH2 2413 7.147 3.229 15.593 0.1393 -0.2371 0.1346 +15674TIP3 H1 2414 7.115 3.141 15.575 -0.4438 0.1968 -1.0334 +15674TIP3 H2 2415 7.112 3.250 15.680 1.6334 -1.7546 1.1717 +15675TIP3 OH2 2416 7.983 9.574 12.249 -0.5471 0.4164 -0.6158 +15675TIP3 H1 2417 8.034 9.536 12.320 0.0707 4.0330 1.0866 +15675TIP3 H2 2418 7.899 9.598 12.289 -0.8942 0.8646 -1.5748 +15676TIP3 OH2 2419 1.579 3.893 9.972 -0.6312 0.3683 -0.0121 +15676TIP3 H1 2420 1.622 3.840 9.905 -0.2412 1.0229 -0.2787 +15676TIP3 H2 2421 1.486 3.892 9.948 -0.5228 0.4141 -0.4278 +15677TIP3 OH2 2422 2.754 8.604 14.247 0.0494 0.2050 -0.0941 +15677TIP3 H1 2423 2.743 8.573 14.336 2.4196 -0.6473 -0.0221 +15677TIP3 H2 2424 2.808 8.682 14.255 -2.9702 2.5447 -0.5632 +15678TIP3 OH2 2425 6.170 0.335 12.399 0.1228 0.0578 -0.6858 +15678TIP3 H1 2426 6.264 0.351 12.410 -0.3753 1.9010 1.6170 +15678TIP3 H2 2427 6.138 0.412 12.353 -0.7487 1.2513 1.7373 +15679TIP3 OH2 2428 8.718 4.970 15.820 -0.2259 0.2197 0.0838 +15679TIP3 H1 2429 8.704 4.904 15.888 2.4428 -0.9386 -0.3830 +15679TIP3 H2 2430 8.729 4.920 15.739 -1.4282 1.4748 -0.9037 +15680TIP3 OH2 2431 11.516 7.575 9.887 -0.0304 0.1102 -0.0079 +15680TIP3 H1 2432 11.528 7.631 9.964 0.1210 -0.4173 0.3582 +15680TIP3 H2 2433 11.604 7.561 9.854 0.1497 -1.4727 1.0356 +15681TIP3 OH2 2434 7.777 4.708 13.530 -0.2813 0.0952 0.4281 +15681TIP3 H1 2435 7.705 4.661 13.489 1.3008 -1.5376 -0.6064 +15681TIP3 H2 2436 7.818 4.644 13.588 -0.4024 1.3760 2.0104 +15682TIP3 OH2 2437 8.101 5.785 14.660 0.1428 0.0140 0.0705 +15682TIP3 H1 2438 8.037 5.718 14.684 0.6587 -0.4562 0.1751 +15682TIP3 H2 2439 8.177 5.766 14.716 0.7715 -0.1183 -0.8074 +15683TIP3 OH2 2440 8.229 0.778 16.163 0.8322 -0.2139 0.2335 +15683TIP3 H1 2441 8.168 0.852 16.159 0.0563 -0.7594 1.4129 +15683TIP3 H2 2442 8.179 0.703 16.132 1.2332 -0.4771 0.2095 +15684TIP3 OH2 2443 3.214 0.954 13.708 0.5590 -0.0933 -0.1043 +15684TIP3 H1 2444 3.216 1.049 13.714 -0.2219 -0.1096 0.6096 +15684TIP3 H2 2445 3.160 0.926 13.782 -0.4425 -1.0196 -1.1502 +15685TIP3 OH2 2446 2.651 9.818 13.868 -0.2116 0.5285 -0.0483 +15685TIP3 H1 2447 2.569 9.842 13.911 0.1880 -1.6380 2.1745 +15685TIP3 H2 2448 2.625 9.782 13.783 -1.3982 1.2782 -0.0233 +15686TIP3 OH2 2449 8.412 3.772 8.442 0.8309 0.5577 -1.0142 +15686TIP3 H1 2450 8.492 3.823 8.456 0.8002 0.5986 -0.9852 +15686TIP3 H2 2451 8.415 3.747 8.350 1.0007 0.3490 -0.9540 +15687TIP3 OH2 2452 5.450 1.571 11.155 0.1891 0.0195 0.2178 +15687TIP3 H1 2453 5.499 1.539 11.231 -0.1884 1.4215 1.0894 +15687TIP3 H2 2454 5.511 1.561 11.082 0.9536 -0.3876 0.8907 +15688TIP3 OH2 2455 4.751 6.686 11.239 0.2303 0.4756 -0.2014 +15688TIP3 H1 2456 4.691 6.612 11.243 0.4860 0.1432 -1.8502 +15688TIP3 H2 2457 4.826 6.653 11.189 -0.0546 2.1035 -1.7870 +15689TIP3 OH2 2458 0.351 9.012 7.750 -0.0136 -0.3804 0.7712 +15689TIP3 H1 2459 0.408 8.962 7.692 -0.9831 -0.4352 -0.1723 +15689TIP3 H2 2460 0.407 9.079 7.787 1.3611 -2.1867 2.1593 +15690TIP3 OH2 2461 6.398 3.705 9.604 0.2031 0.0220 -0.4362 +15690TIP3 H1 2462 6.373 3.721 9.513 -0.2997 -1.3881 -0.5606 +15690TIP3 H2 2463 6.344 3.632 9.631 2.8233 -1.9399 -0.1148 +15691TIP3 OH2 2464 11.509 5.461 9.110 0.4373 -0.3054 -1.0344 +15691TIP3 H1 2465 11.535 5.372 9.131 -0.5840 -0.6685 -1.2216 +15691TIP3 H2 2466 11.486 5.500 9.195 -0.1183 -0.5706 -1.0550 +15692TIP3 OH2 2467 10.255 5.512 13.897 -0.0172 -0.0278 -0.4430 +15692TIP3 H1 2468 10.315 5.505 13.971 0.4902 1.1669 -0.7164 +15692TIP3 H2 2469 10.187 5.447 13.915 1.3219 -1.3850 -0.1148 +15693TIP3 OH2 2470 7.238 0.341 10.480 -0.0178 -0.9317 0.8560 +15693TIP3 H1 2471 7.246 0.313 10.572 -1.6092 -2.9225 0.4564 +15693TIP3 H2 2472 7.169 0.286 10.444 -1.3507 1.6197 -0.8640 +15694TIP3 OH2 2473 6.184 5.476 7.784 0.2247 0.0532 -0.3286 +15694TIP3 H1 2474 6.211 5.385 7.795 -1.6604 -0.8040 -2.0727 +15694TIP3 H2 2475 6.265 5.524 7.767 1.0199 -1.7626 -1.9332 +15695TIP3 OH2 2476 4.651 5.561 13.517 0.2829 -0.2322 0.6050 +15695TIP3 H1 2477 4.600 5.627 13.469 -0.2725 -1.0969 -0.0371 +15695TIP3 H2 2478 4.625 5.478 13.477 1.8977 -0.7358 0.5552 +15696TIP3 OH2 2479 7.732 0.822 9.535 0.1983 -0.3853 -0.3423 +15696TIP3 H1 2480 7.716 0.844 9.627 0.6516 -0.2885 -0.2834 +15696TIP3 H2 2481 7.700 0.732 9.525 -2.7963 0.6032 -0.8634 +15697TIP3 OH2 2482 3.202 3.945 15.027 0.0223 0.8667 -0.3468 +15697TIP3 H1 2483 3.180 3.901 15.110 1.6635 2.8261 1.2418 +15697TIP3 H2 2484 3.181 4.037 15.042 2.0744 1.5746 -1.4058 +15698TIP3 OH2 2485 6.741 9.024 15.929 0.2429 0.1146 0.0526 +15698TIP3 H1 2486 6.648 9.022 15.903 0.0093 1.1425 0.7337 +15698TIP3 H2 2487 6.740 9.005 16.022 0.8596 -1.2144 -0.1942 +15699TIP3 OH2 2488 10.673 10.729 12.667 -0.3761 -0.2604 0.1083 +15699TIP3 H1 2489 10.588 10.701 12.702 -2.3181 0.1175 -3.7254 +15699TIP3 H2 2490 10.656 10.816 12.631 2.2175 0.6448 0.8628 +15700TIP3 OH2 2491 5.389 0.947 13.639 0.3506 -0.4603 -0.1322 +15700TIP3 H1 2492 5.385 0.892 13.717 0.9944 1.0638 1.0379 +15700TIP3 H2 2493 5.482 0.953 13.618 0.1695 -0.9565 -1.1024 +15701TIP3 OH2 2494 8.889 7.446 8.613 -0.3582 0.1217 0.0802 +15701TIP3 H1 2495 8.846 7.525 8.645 -0.7984 0.2537 -0.8007 +15701TIP3 H2 2496 8.821 7.398 8.565 0.3844 0.2218 -1.1435 +15702TIP3 OH2 2497 5.710 7.326 10.525 -0.7183 0.4562 0.6438 +15702TIP3 H1 2498 5.802 7.350 10.521 -1.0455 1.7377 0.3206 +15702TIP3 H2 2499 5.710 7.230 10.530 0.6046 0.4093 0.1057 +15703TIP3 OH2 2500 7.191 10.256 10.982 0.2673 0.1309 0.4530 +15703TIP3 H1 2501 7.109 10.305 10.983 -0.6507 -1.3027 -0.4115 +15703TIP3 H2 2502 7.256 10.319 10.952 -0.8250 0.9020 -0.4046 +15704TIP3 OH2 2503 6.567 11.199 8.351 -0.3416 -0.0308 0.3504 +15704TIP3 H1 2504 6.605 11.255 8.284 0.5918 -0.3464 0.6038 +15704TIP3 H2 2505 6.597 11.110 8.329 -1.2252 -0.3378 0.3516 +15705TIP3 OH2 2506 10.078 10.222 14.755 0.3121 0.8592 -0.6461 +15705TIP3 H1 2507 10.163 10.190 14.726 1.1421 2.2903 0.1016 +15705TIP3 H2 2508 10.093 10.314 14.777 -1.3031 1.0011 0.0147 +15706TIP3 OH2 2509 3.098 5.896 10.961 0.1592 -0.0081 0.1765 +15706TIP3 H1 2510 3.177 5.881 11.013 -0.3487 -0.2049 0.9158 +15706TIP3 H2 2511 3.116 5.854 10.877 1.2285 0.8331 -0.0311 +15707TIP3 OH2 2512 3.892 1.261 15.562 -0.4093 0.1085 0.3049 +15707TIP3 H1 2513 3.851 1.291 15.481 0.9937 1.0044 -0.1114 +15707TIP3 H2 2514 3.828 1.202 15.601 -0.0360 -2.7277 -2.8740 +15708TIP3 OH2 2515 5.754 6.423 14.292 -0.4816 0.0926 0.0119 +15708TIP3 H1 2516 5.824 6.467 14.340 -1.9135 -0.2819 2.6392 +15708TIP3 H2 2517 5.782 6.426 14.200 3.5414 -1.1600 1.0092 +15709TIP3 OH2 2518 0.439 4.708 9.117 -0.2657 0.0340 0.4749 +15709TIP3 H1 2519 0.359 4.682 9.162 -1.1162 -0.3650 -1.1623 +15709TIP3 H2 2520 0.441 4.803 9.124 -0.2386 -0.0310 1.5238 +15710TIP3 OH2 2521 2.068 2.082 10.603 0.4997 0.0740 0.2839 +15710TIP3 H1 2522 2.064 2.142 10.529 0.9293 1.3396 1.2258 +15710TIP3 H2 2523 1.979 2.078 10.637 0.2620 -0.6771 -0.4178 +15711TIP3 OH2 2524 11.076 2.202 12.784 -0.0770 -0.0860 0.1304 +15711TIP3 H1 2525 10.994 2.182 12.739 -0.0220 -1.6838 0.6851 +15711TIP3 H2 2526 11.060 2.177 12.875 1.0157 -0.4128 0.2498 +15712TIP3 OH2 2527 4.607 6.991 8.785 0.1507 -0.1821 0.1338 +15712TIP3 H1 2528 4.609 7.012 8.692 0.7425 -0.5127 0.0641 +15712TIP3 H2 2529 4.624 6.896 8.788 0.4591 -0.1150 0.5884 +15713TIP3 OH2 2530 5.758 9.128 13.122 0.0276 0.3403 0.3253 +15713TIP3 H1 2531 5.776 9.207 13.070 -1.2886 0.1514 -0.4493 +15713TIP3 H2 2532 5.753 9.058 13.057 1.9207 -0.5660 1.0596 +15714TIP3 OH2 2533 8.563 11.579 15.112 0.1649 0.0664 0.3922 +15714TIP3 H1 2534 8.540 11.486 15.105 0.4677 -0.0661 1.0369 +15714TIP3 H2 2535 8.608 11.600 15.030 -0.9544 -0.0439 -0.2667 +15715TIP3 OH2 2536 0.172 10.206 10.332 0.5365 -0.1716 -0.4073 +15715TIP3 H1 2537 0.154 10.170 10.245 -1.3579 0.3434 -0.2718 +15715TIP3 H2 2538 0.148 10.299 10.325 0.0141 -0.1993 0.7325 +15716TIP3 OH2 2539 2.768 8.158 13.721 -0.5146 -0.4400 -0.6872 +15716TIP3 H1 2540 2.836 8.152 13.654 -0.5566 -1.2537 -0.6568 +15716TIP3 H2 2541 2.793 8.095 13.788 -1.3202 -0.7917 -0.7047 +15717TIP3 OH2 2542 10.818 9.461 13.116 0.0741 -0.2444 -0.5532 +15717TIP3 H1 2543 10.873 9.384 13.127 1.8964 1.0247 -0.1291 +15717TIP3 H2 2544 10.825 9.483 13.023 1.1996 0.5114 -0.3109 +15718TIP3 OH2 2545 2.935 3.023 12.684 0.2389 0.3680 -0.5301 +15718TIP3 H1 2546 2.862 2.980 12.728 0.1074 2.5989 1.6377 +15718TIP3 H2 2547 2.998 2.952 12.667 -0.4584 -0.8994 1.7641 +15719TIP3 OH2 2548 3.930 10.105 13.471 -0.0362 -0.1166 0.0823 +15719TIP3 H1 2549 3.897 10.113 13.560 -0.7769 -0.4388 -0.1544 +15719TIP3 H2 2550 3.867 10.155 13.418 1.0418 1.0711 -0.1321 +15720TIP3 OH2 2551 8.661 1.751 16.010 -0.4579 0.7818 0.3088 +15720TIP3 H1 2552 8.746 1.742 15.967 0.4698 1.8277 1.7957 +15720TIP3 H2 2553 8.605 1.685 15.968 0.6363 1.0867 -1.7409 +15721TIP3 OH2 2554 5.685 1.853 12.005 0.0149 0.0769 -0.0653 +15721TIP3 H1 2555 5.701 1.777 11.950 0.3831 -0.9842 1.4375 +15721TIP3 H2 2556 5.693 1.820 12.094 0.2955 1.9128 0.6344 +15722TIP3 OH2 2557 4.316 7.311 13.530 0.5324 0.4555 0.3798 +15722TIP3 H1 2558 4.383 7.266 13.580 0.4085 2.1132 2.1541 +15722TIP3 H2 2559 4.357 7.328 13.445 1.9836 0.5345 1.0709 +15723TIP3 OH2 2560 6.800 10.621 12.204 -0.0541 -0.4787 -0.1858 +15723TIP3 H1 2561 6.749 10.629 12.123 -0.4881 -0.8186 0.0515 +15723TIP3 H2 2562 6.740 10.649 12.273 -0.4797 -2.3983 0.2746 +15724TIP3 OH2 2563 4.027 4.629 11.346 -0.4694 0.2054 0.6456 +15724TIP3 H1 2564 4.117 4.638 11.316 -0.6572 0.7407 0.2361 +15724TIP3 H2 2565 3.982 4.583 11.275 -1.1904 2.5196 -0.4810 +15725TIP3 OH2 2566 9.193 11.495 13.857 -0.2818 -0.2569 0.6136 +15725TIP3 H1 2567 9.207 11.484 13.763 -1.5423 0.2360 0.3520 +15725TIP3 H2 2568 9.104 11.528 13.865 0.0672 0.4671 1.9421 +15726TIP3 OH2 2569 2.139 4.414 10.948 -0.0138 -0.1467 0.5179 +15726TIP3 H1 2570 2.150 4.454 10.861 -0.5639 1.3303 1.0909 +15726TIP3 H2 2571 2.194 4.336 10.945 -2.5637 -2.0445 -2.2769 +15727TIP3 OH2 2572 9.078 1.160 9.071 1.0982 -0.1200 0.1445 +15727TIP3 H1 2573 9.047 1.121 8.989 2.5111 0.3860 -0.6775 +15727TIP3 H2 2574 9.034 1.245 9.075 -0.9277 -1.1495 1.2451 +15728TIP3 OH2 2575 3.237 1.016 9.191 0.2645 -0.3257 0.3970 +15728TIP3 H1 2576 3.177 1.077 9.234 0.0001 -0.3826 0.1147 +15728TIP3 H2 2577 3.192 0.932 9.192 1.1267 -0.8043 1.8451 +15729TIP3 OH2 2578 7.003 10.233 13.405 -0.1230 -0.3154 -0.7826 +15729TIP3 H1 2579 7.097 10.243 13.394 -0.1479 -1.5464 -2.6589 +15729TIP3 H2 2580 6.965 10.304 13.353 -0.2329 -0.5282 -0.9935 +15730TIP3 OH2 2581 6.091 7.837 14.573 0.1100 0.3474 0.2389 +15730TIP3 H1 2582 6.052 7.830 14.485 0.7582 1.8011 -0.2044 +15730TIP3 H2 2583 6.186 7.841 14.557 0.3726 -1.3959 1.1709 +15731TIP3 OH2 2584 5.950 11.530 18.538 -0.3168 -0.3491 0.3345 +15731TIP3 H1 2585 5.883 11.462 18.543 -0.2301 -0.4029 0.8966 +15731TIP3 H2 2586 5.919 11.590 18.470 -0.4642 -0.8727 -0.0608 +15732TIP3 OH2 2587 10.682 5.305 7.253 0.2068 0.4241 0.5362 +15732TIP3 H1 2588 10.634 5.330 7.333 -0.2217 -0.6711 0.6321 +15732TIP3 H2 2589 10.645 5.361 7.185 -2.6287 -1.6068 0.2038 +15733TIP3 OH2 2590 4.553 6.236 14.773 -0.2578 -0.0094 0.3799 +15733TIP3 H1 2591 4.615 6.163 14.780 -0.1999 -0.0610 -0.5330 +15733TIP3 H2 2592 4.529 6.256 14.863 0.3725 -0.6064 0.6890 +15734TIP3 OH2 2593 5.691 11.195 18.294 0.4030 0.2148 -0.0876 +15734TIP3 H1 2594 5.672 11.138 18.219 1.0416 2.0919 -1.7933 +15734TIP3 H2 2595 5.753 11.146 18.347 -0.3295 -1.3240 -0.5951 +15735TIP3 OH2 2596 8.027 6.515 14.217 0.9162 -0.4105 0.1529 +15735TIP3 H1 2597 7.933 6.507 14.205 0.7877 -0.4924 1.1745 +15735TIP3 H2 2598 8.065 6.475 14.138 0.1284 -2.0300 0.5541 +15736TIP3 OH2 2599 1.794 8.929 13.681 -0.5579 -0.4399 0.1515 +15736TIP3 H1 2600 1.882 8.905 13.712 0.2218 0.6739 -1.1004 +15736TIP3 H2 2601 1.760 8.848 13.643 1.0103 -0.3263 -1.7021 +15737TIP3 OH2 2602 4.241 5.331 12.933 -0.5303 0.0535 -0.1420 +15737TIP3 H1 2603 4.200 5.252 12.969 1.2437 -1.3450 -0.9921 +15737TIP3 H2 2604 4.174 5.369 12.877 -1.5376 -0.6743 0.5232 +15738TIP3 OH2 2605 10.779 8.339 13.189 0.2563 -0.4479 0.2774 +15738TIP3 H1 2606 10.749 8.421 13.149 0.3014 0.1265 1.3952 +15738TIP3 H2 2607 10.857 8.316 13.139 0.3514 0.2857 0.0738 +15739TIP3 OH2 2608 5.432 3.949 9.875 0.4806 -0.1284 -0.0638 +15739TIP3 H1 2609 5.411 4.034 9.837 0.8421 0.6099 1.3057 +15739TIP3 H2 2610 5.445 3.891 9.800 -1.3195 0.6126 -1.0217 +15740TIP3 OH2 2611 1.432 7.267 7.355 0.2598 -0.1979 0.3415 +15740TIP3 H1 2612 1.469 7.342 7.401 -0.6048 -0.0090 0.7483 +15740TIP3 H2 2613 1.340 7.290 7.342 0.3566 -0.4995 -0.9750 +15741TIP3 OH2 2614 7.777 3.524 12.128 0.0311 -0.4784 -0.6565 +15741TIP3 H1 2615 7.784 3.451 12.066 2.0282 0.9647 -2.2797 +15741TIP3 H2 2616 7.731 3.592 12.079 1.2905 0.5504 -0.4640 +15742TIP3 OH2 2617 6.453 5.055 10.514 0.6388 0.6333 0.0318 +15742TIP3 H1 2618 6.401 5.019 10.442 2.6213 0.8401 -1.5766 +15742TIP3 H2 2619 6.514 5.116 10.472 3.5432 -1.0355 1.5183 +15743TIP3 OH2 2620 11.138 4.155 10.881 0.3056 -0.1469 0.2274 +15743TIP3 H1 2621 11.154 4.085 10.819 0.7673 0.9538 -0.9315 +15743TIP3 H2 2622 11.043 4.166 10.881 0.1876 -1.0671 0.7814 +15744TIP3 OH2 2623 0.280 8.591 15.160 0.2570 0.4657 -0.6571 +15744TIP3 H1 2624 0.329 8.512 15.184 -0.5742 0.3084 0.6184 +15744TIP3 H2 2625 0.274 8.587 15.064 0.2969 -0.9900 -0.6280 +15745TIP3 OH2 2626 2.420 4.286 11.348 -0.2089 -0.1576 0.1423 +15745TIP3 H1 2627 2.417 4.352 11.279 -2.9397 0.2995 0.6111 +15745TIP3 H2 2628 2.407 4.203 11.302 -1.3422 0.0850 -0.0045 +15746TIP3 OH2 2629 5.759 1.090 15.253 0.2982 -0.2481 0.4975 +15746TIP3 H1 2630 5.780 1.122 15.341 0.6699 -1.6741 0.9581 +15746TIP3 H2 2631 5.684 1.032 15.267 -0.6676 0.7550 -0.3807 +15747TIP3 OH2 2632 3.539 7.674 10.602 -0.3274 -0.0834 -0.3195 +15747TIP3 H1 2633 3.614 7.636 10.556 -1.6038 -1.9178 -1.0087 +15747TIP3 H2 2634 3.479 7.700 10.532 -1.2497 -0.6768 0.2200 +15748TIP3 OH2 2635 10.353 9.619 12.504 -0.0636 -0.1309 -0.0547 +15748TIP3 H1 2636 10.363 9.630 12.409 -0.6791 0.0214 -0.1062 +15748TIP3 H2 2637 10.441 9.598 12.535 0.1858 0.0379 -0.6308 +15749TIP3 OH2 2638 9.733 9.061 22.251 -0.4432 0.2632 0.5466 +15749TIP3 H1 2639 9.718 9.007 22.329 -0.4384 -1.3766 -0.5366 +15749TIP3 H2 2640 9.697 9.147 22.274 -3.1654 -0.9859 1.3340 +15750TIP3 OH2 2641 8.072 9.456 13.035 -0.2926 0.1184 0.6666 +15750TIP3 H1 2642 8.122 9.495 13.107 -3.2984 2.3591 1.7570 +15750TIP3 H2 2643 8.031 9.379 13.074 0.6903 -0.5919 0.3338 +15751TIP3 OH2 2644 9.673 4.560 7.678 -0.3038 -0.0273 0.3670 +15751TIP3 H1 2645 9.722 4.607 7.611 0.3225 0.2436 1.0046 +15751TIP3 H2 2646 9.643 4.481 7.635 0.8434 -0.2840 0.0123 +15752TIP3 OH2 2647 2.548 1.771 10.813 -0.6445 0.5616 -0.3099 +15752TIP3 H1 2648 2.463 1.813 10.826 -0.6711 0.1639 0.9152 +15752TIP3 H2 2649 2.566 1.782 10.720 -2.1650 0.3881 -0.6449 +15753TIP3 OH2 2650 8.271 10.503 14.117 0.1668 0.1483 -0.2014 +15753TIP3 H1 2651 8.227 10.581 14.150 0.9944 -0.2451 1.9723 +15753TIP3 H2 2652 8.227 10.430 14.161 -0.3848 -0.6364 -1.9600 +15754TIP3 OH2 2653 7.583 1.316 15.351 -0.1206 -0.0920 0.6072 +15754TIP3 H1 2654 7.632 1.310 15.269 -0.7500 0.2504 0.2021 +15754TIP3 H2 2655 7.623 1.249 15.407 0.5619 -0.0744 0.1587 +15755TIP3 OH2 2656 2.290 11.494 13.793 0.1228 0.0108 -0.0223 +15755TIP3 H1 2657 2.362 11.438 13.823 -1.5758 -2.3151 0.0274 +15755TIP3 H2 2658 2.280 11.471 13.700 -1.2514 -0.5986 0.2510 +15756TIP3 OH2 2659 6.844 10.510 8.693 0.1008 0.0801 -0.4628 +15756TIP3 H1 2660 6.794 10.568 8.635 -0.2211 1.4648 1.1273 +15756TIP3 H2 2661 6.798 10.514 8.777 0.4817 -1.9636 -0.1027 +15757TIP3 OH2 2662 1.189 5.408 7.808 -0.1879 0.2942 -0.1486 +15757TIP3 H1 2663 1.121 5.389 7.743 -0.2673 0.5978 -0.1554 +15757TIP3 H2 2664 1.185 5.334 7.869 0.0313 -0.1005 -0.6045 +15758TIP3 OH2 2665 1.056 7.129 9.411 1.2571 0.0546 0.5638 +15758TIP3 H1 2666 1.079 7.222 9.405 0.3497 0.2049 -1.4772 +15758TIP3 H2 2667 1.140 7.083 9.404 1.5471 0.7060 -0.5600 +15759TIP3 OH2 2668 11.413 6.162 10.669 -0.1101 0.3156 0.2317 +15759TIP3 H1 2669 11.397 6.121 10.584 0.9618 0.8063 -0.2230 +15759TIP3 H2 2670 11.407 6.256 10.653 1.8274 0.4954 0.2769 +15760TIP3 OH2 2671 8.923 11.395 12.804 0.9163 -0.4861 0.1268 +15760TIP3 H1 2672 8.909 11.490 12.813 -2.0686 -0.9352 1.6348 +15760TIP3 H2 2673 9.008 11.379 12.844 0.4613 1.3298 2.0106 +15761TIP3 OH2 2674 3.974 11.587 11.337 -0.0502 0.4637 -0.2716 +15761TIP3 H1 2675 4.035 11.581 11.410 -0.1884 -0.5973 -0.2193 +15761TIP3 H2 2676 4.007 11.659 11.283 1.0755 0.1077 -0.0902 +15762TIP3 OH2 2677 7.699 7.955 11.916 -0.0719 -0.2367 0.2035 +15762TIP3 H1 2678 7.727 8.046 11.918 -1.2967 0.1833 -0.9345 +15762TIP3 H2 2679 7.743 7.915 11.992 -0.8724 1.6725 1.7632 +15763TIP3 OH2 2680 3.766 4.094 13.152 0.4061 -0.5017 0.2139 +15763TIP3 H1 2681 3.846 4.142 13.129 0.2710 -0.0153 0.7360 +15763TIP3 H2 2682 3.790 4.002 13.142 0.6734 -0.3352 -0.7749 +15764TIP3 OH2 2683 5.798 7.914 11.821 0.4487 -0.2184 0.1374 +15764TIP3 H1 2684 5.812 8.006 11.799 1.0487 -0.1775 0.6722 +15764TIP3 H2 2685 5.807 7.868 11.737 2.3800 -0.0281 0.2026 +15765TIP3 OH2 2686 4.933 10.978 11.792 -0.2245 0.0451 0.4984 +15765TIP3 H1 2687 4.982 10.963 11.711 0.0995 -2.4788 1.1031 +15765TIP3 H2 2688 4.842 10.989 11.764 -0.2826 -1.8647 -0.1632 +15766TIP3 OH2 2689 5.000 3.659 13.496 0.1414 0.1451 -0.2578 +15766TIP3 H1 2690 4.926 3.670 13.437 -0.0527 -1.7542 -0.4440 +15766TIP3 H2 2691 5.055 3.736 13.481 -1.8152 1.6481 -0.0319 +15767TIP3 OH2 2692 10.998 8.194 12.622 0.1905 0.0669 -0.0535 +15767TIP3 H1 2693 11.034 8.237 12.544 -1.2614 -1.1685 -1.4709 +15767TIP3 H2 2694 10.917 8.154 12.592 -0.5790 -0.2045 2.1941 +15768TIP3 OH2 2695 10.379 10.088 8.959 -0.0565 -0.2182 -0.1827 +15768TIP3 H1 2696 10.340 10.015 8.909 0.3255 -0.6639 0.1579 +15768TIP3 H2 2697 10.468 10.095 8.925 -0.6700 1.3723 -1.5757 +15769TIP3 OH2 2698 3.576 6.481 9.235 0.4640 -0.5321 0.1241 +15769TIP3 H1 2699 3.524 6.561 9.242 -0.2595 -1.0919 1.5037 +15769TIP3 H2 2700 3.572 6.458 9.142 0.9591 1.1834 -0.3642 +15770TIP3 OH2 2701 3.378 7.209 10.165 0.0401 0.3816 0.4249 +15770TIP3 H1 2702 3.315 7.141 10.192 0.0132 0.5069 0.6867 +15770TIP3 H2 2703 3.450 7.200 10.227 0.3116 0.1976 0.0858 +15771TIP3 OH2 2704 9.029 8.207 10.361 -0.1026 -0.0484 0.3345 +15771TIP3 H1 2705 9.116 8.173 10.341 0.3949 0.9915 0.6924 +15771TIP3 H2 2706 8.989 8.222 10.276 0.8417 1.4096 0.1259 +15772TIP3 OH2 2707 4.184 10.292 13.431 0.8887 -0.1601 -0.1381 +15772TIP3 H1 2708 4.106 10.242 13.452 1.0056 -0.0695 0.5220 +15772TIP3 H2 2709 4.256 10.229 13.438 0.9254 -0.1352 -0.2847 +15773TIP3 OH2 2710 6.391 9.356 15.496 0.0101 0.3558 0.3504 +15773TIP3 H1 2711 6.376 9.401 15.413 -0.1874 -1.3515 -0.5932 +15773TIP3 H2 2712 6.375 9.263 15.476 -2.1261 0.0745 2.7653 +15774TIP3 OH2 2713 0.703 9.379 10.716 -0.6318 0.6247 0.0284 +15774TIP3 H1 2714 0.770 9.442 10.744 0.6143 -0.8640 0.5557 +15774TIP3 H2 2715 0.726 9.298 10.762 -0.8416 -0.8399 -2.2845 +15775TIP3 OH2 2716 11.632 11.662 10.755 -0.4591 -0.3559 0.3667 +15775TIP3 H1 2717 11.724 11.639 10.763 -0.4789 -0.5849 -0.0147 +15775TIP3 H2 2718 11.599 11.663 10.845 0.1897 0.8993 0.6135 +15776TIP3 OH2 2719 1.128 6.206 12.885 0.4231 -0.0263 -0.5372 +15776TIP3 H1 2720 1.041 6.204 12.926 0.1119 1.1086 -1.0902 +15776TIP3 H2 2721 1.143 6.298 12.866 1.2352 -0.3494 -1.5534 +15777TIP3 OH2 2722 9.745 6.078 14.955 0.4687 0.0249 -0.4358 +15777TIP3 H1 2723 9.711 6.129 15.028 -1.8072 0.2997 -1.6019 +15777TIP3 H2 2724 9.840 6.085 14.963 0.2772 2.9734 0.4972 +15778TIP3 OH2 2725 6.585 5.427 8.808 -0.9860 0.2974 -0.4674 +15778TIP3 H1 2726 6.673 5.410 8.775 -1.8817 -1.7381 -2.0464 +15778TIP3 H2 2727 6.598 5.459 8.897 1.3285 0.0227 -0.6459 +15779TIP3 OH2 2728 3.970 0.268 16.241 -0.2431 0.3598 -0.1347 +15779TIP3 H1 2729 3.875 0.272 16.253 -0.2776 -1.9469 1.1863 +15779TIP3 H2 2730 3.984 0.283 16.148 -1.7399 2.2925 -0.0916 +15780TIP3 OH2 2731 8.759 3.523 14.782 0.5842 -0.0256 -0.3745 +15780TIP3 H1 2732 8.852 3.510 14.763 1.1875 -1.3037 2.8874 +15780TIP3 H2 2733 8.758 3.569 14.866 -1.7370 -0.0680 -0.3174 +15781TIP3 OH2 2734 3.982 6.710 15.545 0.5403 0.0848 0.1244 +15781TIP3 H1 2735 4.045 6.686 15.613 0.3238 0.0310 0.3067 +15781TIP3 H2 2736 3.897 6.684 15.581 0.5499 -1.1791 -0.6980 +15782TIP3 OH2 2737 4.254 3.079 13.767 0.2449 0.1580 0.2345 +15782TIP3 H1 2738 4.198 3.043 13.698 0.9948 -1.0726 0.2422 +15782TIP3 H2 2739 4.200 3.146 13.809 -1.1384 -0.7988 0.0531 +15783TIP3 OH2 2740 10.375 4.206 14.149 0.1179 -0.6544 -0.1142 +15783TIP3 H1 2741 10.344 4.143 14.085 -2.8316 -0.3515 0.8381 +15783TIP3 H2 2742 10.412 4.153 14.220 1.3385 -1.0789 -1.0476 +15784TIP3 OH2 2743 3.721 4.037 15.112 0.4236 0.0119 -0.0351 +15784TIP3 H1 2744 3.781 3.965 15.131 0.1938 0.1488 1.2961 +15784TIP3 H2 2745 3.637 4.007 15.145 0.2190 0.6894 0.0771 +15785TIP3 OH2 2746 3.887 8.893 9.455 0.7575 0.1142 0.3222 +15785TIP3 H1 2747 3.859 8.864 9.542 0.8580 -2.6103 -0.4816 +15785TIP3 H2 2748 3.942 8.970 9.472 0.3298 -0.0173 2.6054 +15786TIP3 OH2 2749 4.299 5.825 10.255 -0.3672 0.9369 -0.5775 +15786TIP3 H1 2750 4.246 5.902 10.236 -0.2498 0.7914 -1.5460 +15786TIP3 H2 2751 4.323 5.791 10.169 -0.5528 -0.2774 -0.1656 +15787TIP3 OH2 2752 10.581 3.347 13.251 0.7773 0.0375 0.2834 +15787TIP3 H1 2753 10.574 3.404 13.328 -1.8980 -0.0621 0.1981 +15787TIP3 H2 2754 10.506 3.288 13.257 -0.5712 1.1314 -3.2193 +15788TIP3 OH2 2755 7.281 4.341 9.786 0.2952 0.5446 -0.3814 +15788TIP3 H1 2756 7.206 4.283 9.771 -0.2542 1.4645 -1.3075 +15788TIP3 H2 2757 7.273 4.367 9.877 0.4927 -0.7381 0.0219 +15789TIP3 OH2 2758 1.806 3.659 10.637 -0.2645 -1.1720 -0.0729 +15789TIP3 H1 2759 1.867 3.727 10.607 1.2644 -1.5194 1.9715 +15789TIP3 H2 2760 1.746 3.706 10.696 -0.2187 -1.2965 0.0744 +15790TIP3 OH2 2761 10.838 1.952 12.049 0.1057 0.0838 0.7095 +15790TIP3 H1 2762 10.837 1.877 12.107 -0.8629 0.9203 1.8262 +15790TIP3 H2 2763 10.753 1.950 12.004 0.2747 0.2280 0.3770 +15791TIP3 OH2 2764 5.799 5.449 11.973 0.2903 0.0428 -0.0319 +15791TIP3 H1 2765 5.742 5.416 11.904 -0.7575 -0.0087 0.8334 +15791TIP3 H2 2766 5.755 5.527 12.006 1.7424 1.1901 -0.6879 +15792TIP3 OH2 2767 0.539 3.754 11.346 0.3424 -0.6045 0.0039 +15792TIP3 H1 2768 0.609 3.755 11.411 -0.7191 -1.0449 1.2035 +15792TIP3 H2 2769 0.516 3.661 11.337 -0.5848 -0.4096 0.2071 +15793TIP3 OH2 2770 8.265 1.668 15.073 -0.3180 -0.5864 -0.0745 +15793TIP3 H1 2771 8.196 1.652 15.138 -0.8947 -0.7392 -0.7202 +15793TIP3 H2 2772 8.283 1.762 15.080 1.3340 -0.9517 1.9846 +15794TIP3 OH2 2773 5.051 6.321 15.672 0.2475 0.5688 -0.2959 +15794TIP3 H1 2774 5.014 6.378 15.739 0.9955 0.1243 0.5271 +15794TIP3 H2 2775 5.089 6.248 15.721 -0.6312 -0.6134 -1.3198 +15795TIP3 OH2 2776 1.944 10.215 12.680 -0.3616 0.2763 -0.1305 +15795TIP3 H1 2777 1.891 10.286 12.645 -0.7151 0.7336 1.2705 +15795TIP3 H2 2778 2.027 10.222 12.634 -1.0095 0.4344 -1.3293 +15796TIP3 OH2 2779 0.997 7.522 14.701 0.0487 -0.2877 -0.2408 +15796TIP3 H1 2780 1.007 7.544 14.794 -0.4069 1.4646 -0.5702 +15796TIP3 H2 2781 1.043 7.592 14.655 -0.6189 -0.5663 -1.3691 +15797TIP3 OH2 2782 10.090 6.759 10.467 0.5855 0.0761 -0.0595 +15797TIP3 H1 2783 10.079 6.849 10.437 0.0891 -0.3034 -1.0735 +15797TIP3 H2 2784 10.100 6.766 10.562 1.4340 1.2590 -0.2235 +15798TIP3 OH2 2785 2.767 8.280 11.304 -0.4292 1.0220 0.4665 +15798TIP3 H1 2786 2.767 8.352 11.367 -1.0194 1.0271 0.4685 +15798TIP3 H2 2787 2.860 8.261 11.289 -0.2299 -0.3806 2.9282 +15799TIP3 OH2 2788 3.729 7.559 10.443 0.2295 0.0859 0.2808 +15799TIP3 H1 2789 3.787 7.634 10.430 -0.1198 0.6247 1.6177 +15799TIP3 H2 2790 3.787 7.487 10.469 0.4379 0.2507 0.2708 +15800TIP3 OH2 2791 9.557 9.339 14.116 0.3746 0.4133 -0.9624 +15800TIP3 H1 2792 9.611 9.374 14.187 0.3574 0.8952 -1.1841 +15800TIP3 H2 2793 9.584 9.387 14.038 0.0007 0.2825 -1.1806 +15801TIP3 OH2 2794 1.902 6.894 11.525 -0.2280 -0.1662 0.2230 +15801TIP3 H1 2795 1.870 6.870 11.438 1.9510 0.6389 -0.8821 +15801TIP3 H2 2796 1.892 6.989 11.529 -1.2053 -0.3010 1.2628 +15802TIP3 OH2 2797 3.100 5.874 11.305 -0.0419 -0.0880 0.0696 +15802TIP3 H1 2798 3.119 5.928 11.383 -1.8549 0.9835 -0.1739 +15802TIP3 H2 2799 3.036 5.810 11.335 -0.4026 0.0337 -0.4330 +15803TIP3 OH2 2800 4.305 6.570 13.852 0.4799 -0.5740 -0.5935 +15803TIP3 H1 2801 4.278 6.554 13.943 0.9792 -0.3127 -0.3949 +15803TIP3 H2 2802 4.399 6.556 13.852 0.5055 -0.4132 -1.0375 +15804TIP3 OH2 2803 6.071 7.999 2.991 -0.2075 0.6426 -0.4380 +15804TIP3 H1 2804 6.051 8.003 3.084 -1.0641 0.9095 -0.6219 +15804TIP3 H2 2805 6.166 7.988 2.987 -0.2601 -0.3213 0.4821 +15805TIP3 OH2 2806 0.473 2.053 10.359 0.2929 -0.2054 -0.3711 +15805TIP3 H1 2807 0.420 2.053 10.438 -0.2825 -0.1384 -0.7474 +15805TIP3 H2 2808 0.535 1.982 10.371 -0.3671 -0.7664 -0.2405 +15806TIP3 OH2 2809 3.364 1.168 14.738 -0.3897 -0.1354 0.0968 +15806TIP3 H1 2810 3.351 1.195 14.829 1.3967 0.5261 0.1803 +15806TIP3 H2 2811 3.287 1.203 14.692 -0.6147 0.7472 1.0979 +15807TIP3 OH2 2812 6.241 0.993 8.316 0.9384 0.3625 -0.6821 +15807TIP3 H1 2813 6.324 0.978 8.273 1.4665 2.7730 -0.6497 +15807TIP3 H2 2814 6.264 1.036 8.399 -0.2768 -0.2214 -0.0034 +15808TIP3 OH2 2815 1.200 2.682 13.704 -0.2841 0.2215 0.2054 +15808TIP3 H1 2816 1.212 2.762 13.756 -0.0531 1.7698 -2.0533 +15808TIP3 H2 2817 1.289 2.651 13.687 -0.2924 0.4260 -0.2381 +15809TIP3 OH2 2818 7.316 0.555 9.037 -0.0247 -0.0010 -0.6323 +15809TIP3 H1 2819 7.330 0.465 9.009 0.5847 -0.7572 1.8115 +15809TIP3 H2 2820 7.381 0.606 8.989 1.7214 -1.3646 0.1477 +15810TIP3 OH2 2821 0.917 6.200 8.169 0.2723 0.4652 -0.8858 +15810TIP3 H1 2822 0.828 6.168 8.181 0.8326 -1.0932 -0.5988 +15810TIP3 H2 2823 0.954 6.203 8.258 0.8642 -0.0490 -1.1046 +15811TIP3 OH2 2824 3.698 2.105 9.653 -0.1962 -0.2098 0.1185 +15811TIP3 H1 2825 3.734 2.110 9.741 -1.3409 -0.1065 0.5919 +15811TIP3 H2 2826 3.610 2.070 9.664 -0.0261 -1.1216 -1.0834 +15812TIP3 OH2 2827 2.641 6.740 13.843 -0.2057 -0.5004 -0.2199 +15812TIP3 H1 2828 2.618 6.652 13.813 1.0184 -0.7344 -0.5047 +15812TIP3 H2 2829 2.663 6.788 13.763 0.1470 -0.2414 0.0325 +15813TIP3 OH2 2830 7.316 9.321 13.684 -0.3768 0.2484 -0.1785 +15813TIP3 H1 2831 7.378 9.393 13.691 -2.4798 2.1191 0.0450 +15813TIP3 H2 2832 7.286 9.306 13.774 1.0800 -1.9631 0.0232 +15814TIP3 OH2 2833 6.409 10.132 15.935 -0.3209 0.0378 -0.3183 +15814TIP3 H1 2834 6.401 10.148 16.029 0.4350 -0.5891 -0.1425 +15814TIP3 H2 2835 6.338 10.070 15.916 -2.5831 2.5628 -0.8088 +15815TIP3 OH2 2836 0.604 0.290 14.590 0.2804 0.1894 -0.0205 +15815TIP3 H1 2837 0.582 0.197 14.586 1.2921 -0.0589 -0.3526 +15815TIP3 H2 2838 0.699 0.292 14.579 0.1464 1.3365 -1.3299 +15816TIP3 OH2 2839 8.296 1.036 12.860 0.6913 -0.6774 0.0461 +15816TIP3 H1 2840 8.275 1.105 12.922 -1.6810 -0.5441 -0.8042 +15816TIP3 H2 2841 8.330 0.964 12.914 3.0700 1.0054 0.9508 +15817TIP3 OH2 2842 0.836 10.817 8.501 0.1486 0.1779 0.2964 +15817TIP3 H1 2843 0.748 10.810 8.539 -0.3627 -0.2465 -0.9254 +15817TIP3 H2 2844 0.879 10.735 8.526 0.1795 0.3400 0.8027 +15818TIP3 OH2 2845 9.294 7.002 7.820 -0.0459 -0.3758 -0.1062 +15818TIP3 H1 2846 9.252 6.917 7.822 1.9614 -1.4369 -0.1340 +15818TIP3 H2 2847 9.342 7.003 7.737 -0.4945 1.0355 -0.3814 +15819TIP3 OH2 2848 2.610 9.532 10.902 -0.1187 -0.5333 -0.0134 +15819TIP3 H1 2849 2.614 9.529 10.807 -2.0807 -0.7066 -0.1372 +15819TIP3 H2 2850 2.696 9.502 10.931 0.7221 0.1026 -1.7095 +15820TIP3 OH2 2851 10.823 3.585 7.526 -0.0404 0.4711 -0.1946 +15820TIP3 H1 2852 10.835 3.667 7.574 -1.4839 1.3772 -1.3231 +15820TIP3 H2 2853 10.826 3.610 7.434 -0.0943 -0.8185 -0.5673 +15821TIP3 OH2 2854 8.382 1.126 11.244 -0.4102 -0.3368 -0.1778 +15821TIP3 H1 2855 8.323 1.053 11.228 -0.2337 -0.1603 -1.7172 +15821TIP3 H2 2856 8.330 1.204 11.224 0.1076 -0.1449 -0.7970 +15822TIP3 OH2 2857 1.503 4.495 9.252 0.6154 1.0596 -1.1599 +15822TIP3 H1 2858 1.457 4.575 9.227 1.1853 1.6165 -0.4736 +15822TIP3 H2 2859 1.447 4.453 9.318 0.7158 1.3360 -0.8969 +15823TIP3 OH2 2860 6.577 1.765 8.530 0.0786 -0.5717 0.0626 +15823TIP3 H1 2861 6.503 1.736 8.582 -0.2691 1.2165 0.6297 +15823TIP3 H2 2862 6.550 1.748 8.439 -0.1251 -1.8607 0.3378 +15824TIP3 OH2 2863 0.015 5.352 14.579 0.5485 -0.0012 0.1535 +15824TIP3 H1 2864 0.083 5.302 14.534 0.6006 -0.5142 0.7764 +15824TIP3 H2 2865 -0.038 5.285 14.623 -0.0459 0.4258 0.1069 +15825TIP3 OH2 2866 10.306 8.284 13.976 -0.0899 0.0808 -0.1521 +15825TIP3 H1 2867 10.252 8.300 14.054 0.0741 -0.3725 0.0583 +15825TIP3 H2 2868 10.362 8.210 14.001 1.6566 1.4645 0.1478 +15826TIP3 OH2 2869 10.001 2.090 14.483 -0.4949 -0.0159 -0.0039 +15826TIP3 H1 2870 10.006 1.996 14.500 1.7735 -0.2108 -1.3520 +15826TIP3 H2 2871 9.977 2.128 14.568 2.2673 -1.5281 1.6154 +15827TIP3 OH2 2872 8.745 4.077 7.353 -0.1157 -0.2170 -0.2509 +15827TIP3 H1 2873 8.803 4.016 7.308 -1.7354 -0.7604 -1.7520 +15827TIP3 H2 2874 8.659 4.034 7.351 -0.6564 0.6605 1.6465 +15828TIP3 OH2 2875 8.678 3.699 10.070 0.0587 0.5675 0.2930 +15828TIP3 H1 2876 8.622 3.694 10.147 -0.0757 2.0704 0.3202 +15828TIP3 H2 2877 8.624 3.741 10.003 0.5873 0.4556 -0.2134 +15829TIP3 OH2 2878 2.745 1.550 9.431 0.4134 -0.0103 0.9219 +15829TIP3 H1 2879 2.771 1.638 9.404 -0.2937 1.1376 3.6319 +15829TIP3 H2 2880 2.827 1.506 9.449 0.8390 -0.4011 -1.6108 +15830TIP3 OH2 2881 0.353 1.365 13.928 0.0027 -0.5897 0.4011 +15830TIP3 H1 2882 0.419 1.323 13.982 -0.4403 -1.1817 0.4932 +15830TIP3 H2 2883 0.281 1.383 13.989 0.4012 0.8350 0.4917 +15831TIP3 OH2 2884 1.020 6.042 8.939 -0.1789 0.4963 -0.0962 +15831TIP3 H1 2885 1.075 6.001 9.005 -1.0957 0.0831 0.4319 +15831TIP3 H2 2886 1.006 6.131 8.970 -0.0025 0.5332 -0.1196 +15832TIP3 OH2 2887 7.929 5.998 15.741 0.2949 -0.2898 -0.1320 +15832TIP3 H1 2888 7.895 6.063 15.802 -0.6562 -1.4602 0.6386 +15832TIP3 H2 2889 7.851 5.956 15.704 0.8682 -0.1831 -1.5372 +15833TIP3 OH2 2890 0.667 9.794 14.128 0.6190 0.4137 0.6042 +15833TIP3 H1 2891 0.653 9.700 14.119 0.4035 0.5120 -0.1259 +15833TIP3 H2 2892 0.650 9.812 14.220 -0.1573 -0.1202 0.5705 +15834TIP3 OH2 2893 6.888 2.279 14.622 0.7449 -0.1672 0.5061 +15834TIP3 H1 2894 6.913 2.292 14.713 1.4447 -1.7589 0.5680 +15834TIP3 H2 2895 6.962 2.233 14.582 0.2760 0.1224 -0.7738 +15835TIP3 OH2 2896 0.087 8.794 8.617 0.0295 -0.3880 -0.5573 +15835TIP3 H1 2897 0.056 8.773 8.528 0.0526 -2.2736 -0.1682 +15835TIP3 H2 2898 0.050 8.880 8.635 1.7804 1.0794 -3.1895 +15836TIP3 OH2 2899 10.176 4.690 13.070 -0.2888 -0.1167 0.0651 +15836TIP3 H1 2900 10.155 4.610 13.118 -0.1392 0.1647 0.6013 +15836TIP3 H2 2901 10.137 4.677 12.983 -2.7764 0.4330 1.0444 +15837TIP3 OH2 2902 6.667 6.332 14.905 -0.2724 0.1811 -0.0917 +15837TIP3 H1 2903 6.642 6.276 14.978 0.5966 0.6158 0.5615 +15837TIP3 H2 2904 6.665 6.421 14.940 1.2344 0.3067 -0.2494 +15838TIP3 OH2 2905 4.885 9.444 9.982 -0.4224 0.3858 0.5909 +15838TIP3 H1 2906 4.870 9.519 10.040 2.2194 0.7280 0.9393 +15838TIP3 H2 2907 4.974 9.416 10.002 -0.3523 -1.1089 -1.5208 +15839TIP3 OH2 2908 4.359 9.650 9.724 -0.6045 -0.1436 -0.3483 +15839TIP3 H1 2909 4.276 9.680 9.689 -0.9270 0.8409 1.1777 +15839TIP3 H2 2910 4.411 9.730 9.734 1.0143 -0.8543 -2.3995 +15840TIP3 OH2 2911 9.157 11.024 11.390 -0.4573 -0.1806 0.4565 +15840TIP3 H1 2912 9.088 11.011 11.325 1.6864 0.3146 -2.0613 +15840TIP3 H2 2913 9.151 11.116 11.414 -1.9273 -0.5962 1.8801 +15841TIP3 OH2 2914 4.838 7.001 11.564 -0.4432 -0.4081 -0.2873 +15841TIP3 H1 2915 4.930 6.974 11.562 0.0223 0.7984 1.8393 +15841TIP3 H2 2916 4.789 6.922 11.543 1.0221 -1.4293 0.0018 +15842TIP3 OH2 2917 7.573 2.737 13.702 0.5857 -0.1701 0.3682 +15842TIP3 H1 2918 7.536 2.664 13.751 -0.1066 -0.1548 -0.1070 +15842TIP3 H2 2919 7.498 2.774 13.655 1.1060 0.2364 -0.1586 +15843TIP3 OH2 2920 9.526 9.535 9.091 0.3365 -0.1905 -0.0486 +15843TIP3 H1 2921 9.530 9.560 9.184 1.7927 0.9714 -0.3861 +15843TIP3 H2 2922 9.607 9.488 9.075 -0.1893 -0.9239 -0.5977 +15844TIP3 OH2 2923 2.837 2.567 12.695 0.3543 -0.1471 -0.0815 +15844TIP3 H1 2924 2.821 2.501 12.627 1.6616 -1.0366 0.4302 +15844TIP3 H2 2925 2.912 2.533 12.743 0.6937 1.4588 0.5600 +15845TIP3 OH2 2926 1.366 10.683 12.292 -0.0659 0.0052 -0.0480 +15845TIP3 H1 2927 1.422 10.760 12.284 1.6543 -1.1511 0.1919 +15845TIP3 H2 2928 1.295 10.711 12.350 1.3848 0.9872 1.3636 +15846TIP3 OH2 2929 6.449 3.328 12.064 -0.4576 0.2905 -0.3488 +15846TIP3 H1 2930 6.398 3.296 11.990 -2.7944 1.0611 0.8277 +15846TIP3 H2 2931 6.385 3.373 12.120 0.9198 -1.3307 2.7964 +15847TIP3 OH2 2932 3.980 4.078 13.395 0.3491 -0.2702 -0.2443 +15847TIP3 H1 2933 3.898 4.034 13.418 1.4543 -2.1251 0.3138 +15847TIP3 H2 2934 3.952 4.157 13.349 -1.7362 -1.4893 -1.2257 +15848TIP3 OH2 2935 6.160 7.179 10.681 -0.4517 0.0866 0.1277 +15848TIP3 H1 2936 6.211 7.247 10.724 0.2377 -0.9594 1.0275 +15848TIP3 H2 2937 6.180 7.099 10.730 -2.3523 -0.5090 0.0027 +15849TIP3 OH2 2938 11.499 5.872 13.845 -0.1085 -0.2709 0.0728 +15849TIP3 H1 2939 11.456 5.908 13.923 -0.1604 0.7426 -0.3980 +15849TIP3 H2 2940 11.427 5.849 13.787 -0.0873 -1.5535 0.5300 +15850TIP3 OH2 2941 5.416 7.908 8.092 -0.1958 -0.2878 0.4266 +15850TIP3 H1 2942 5.378 7.867 8.014 -0.1404 -1.0280 0.7737 +15850TIP3 H2 2943 5.481 7.845 8.123 2.8330 1.7646 -1.2547 +15851TIP3 OH2 2944 6.769 10.740 15.803 -0.2129 -0.0396 0.0907 +15851TIP3 H1 2945 6.704 10.779 15.862 -0.9836 -1.3885 0.1798 +15851TIP3 H2 2946 6.825 10.687 15.860 0.7929 0.8468 -0.0348 +15852TIP3 OH2 2947 2.104 6.909 8.750 -0.4611 0.3887 -0.2004 +15852TIP3 H1 2948 2.075 6.911 8.842 -1.2395 0.5797 -0.4477 +15852TIP3 H2 2949 2.167 6.981 8.744 1.1031 -0.8382 0.6657 +15853TIP3 OH2 2950 3.727 2.887 11.748 0.4668 -0.1442 -0.4604 +15853TIP3 H1 2951 3.774 2.970 11.738 -2.1907 1.4213 -0.8077 +15853TIP3 H2 2952 3.688 2.892 11.836 0.7678 -1.3283 -0.2439 +15854TIP3 OH2 2953 8.282 9.341 11.238 -0.3744 -0.5324 -0.3314 +15854TIP3 H1 2954 8.253 9.390 11.161 2.5342 1.3023 -0.4477 +15854TIP3 H2 2955 8.378 9.351 11.237 -0.1171 -1.7439 2.6705 +15855TIP3 OH2 2956 4.237 9.937 10.002 0.6493 0.3028 -0.0302 +15855TIP3 H1 2957 4.241 10.031 10.022 -2.6118 0.7093 -0.7406 +15855TIP3 H2 2958 4.265 9.931 9.911 1.2619 0.4775 0.1358 +15856TIP3 OH2 2959 8.640 8.192 9.513 0.0606 0.2163 0.0826 +15856TIP3 H1 2960 8.612 8.129 9.447 0.6043 -0.3291 0.3681 +15856TIP3 H2 2961 8.558 8.228 9.547 -0.3235 -1.3275 0.8797 +15857TIP3 OH2 2962 11.006 8.619 14.424 -0.0764 -0.4036 -0.3491 +15857TIP3 H1 2963 10.947 8.653 14.491 0.5239 -0.9288 0.4689 +15857TIP3 H2 2964 11.094 8.640 14.456 0.2304 -0.9663 -0.8013 +15858TIP3 OH2 2965 5.249 0.212 8.070 0.1960 0.1671 -0.2249 +15858TIP3 H1 2966 5.259 0.306 8.082 1.4629 0.1017 -0.6350 +15858TIP3 H2 2967 5.204 0.203 7.986 -0.9779 0.4171 0.3595 +15859TIP3 OH2 2968 5.078 3.195 12.032 -0.0918 0.2773 0.1951 +15859TIP3 H1 2969 5.107 3.108 12.057 -0.5261 0.3554 1.0189 +15859TIP3 H2 2970 5.130 3.217 11.955 1.5595 0.1566 1.2300 +15860TIP3 OH2 2971 3.025 2.243 11.287 -0.4051 -0.5060 0.4334 +15860TIP3 H1 2972 3.053 2.239 11.378 -0.0061 -2.3553 0.2546 +15860TIP3 H2 2973 3.105 2.260 11.238 -0.3242 -1.2616 0.2948 +15861TIP3 OH2 2974 1.292 5.200 10.100 -0.4167 0.1073 0.1080 +15861TIP3 H1 2975 1.281 5.257 10.024 -1.3461 -0.3983 -0.1548 +15861TIP3 H2 2976 1.231 5.235 10.165 1.6514 1.6363 1.3195 +15862TIP3 OH2 2977 1.685 11.306 11.344 -0.4814 -0.3194 0.0146 +15862TIP3 H1 2978 1.759 11.360 11.314 -1.5536 0.8104 -0.6961 +15862TIP3 H2 2979 1.628 11.368 11.389 -1.3927 -1.0077 -0.1812 +15863TIP3 OH2 2980 2.078 4.794 14.475 -0.3494 0.1968 -0.0779 +15863TIP3 H1 2981 2.021 4.772 14.402 -0.5881 2.7568 -0.7527 +15863TIP3 H2 2982 2.162 4.752 14.454 -0.4475 0.7950 -1.7713 +15864TIP3 OH2 2983 0.814 9.723 13.525 -0.0774 -0.1855 0.1156 +15864TIP3 H1 2984 0.904 9.694 13.510 -0.6448 -0.9170 -2.4015 +15864TIP3 H2 2985 0.815 9.816 13.500 0.2556 0.2127 1.5222 +15865TIP3 OH2 2986 2.867 11.279 10.271 0.4493 0.1736 -0.3506 +15865TIP3 H1 2987 2.779 11.250 10.247 0.1083 0.8941 0.0169 +15865TIP3 H2 2988 2.860 11.303 10.364 1.1778 -0.3229 -0.1536 +15866TIP3 OH2 2989 4.249 0.003 9.764 0.2895 0.0299 -0.3560 +15866TIP3 H1 2990 4.343 -0.009 9.776 -0.0946 -1.1740 1.9903 +15866TIP3 H2 2991 4.239 0.098 9.751 1.8000 0.1827 -0.6265 +15867TIP3 OH2 2992 9.118 1.800 11.926 0.2173 0.0885 0.1711 +15867TIP3 H1 2993 9.088 1.713 11.903 -0.7278 0.2086 0.9155 +15867TIP3 H2 2994 9.177 1.786 12.000 0.5498 0.0268 -0.1038 +15868TIP3 OH2 2995 5.497 1.848 14.808 -0.1514 0.6874 -0.3832 +15868TIP3 H1 2996 5.417 1.899 14.811 0.9718 2.5081 1.8109 +15868TIP3 H2 2997 5.474 1.770 14.758 -3.1528 1.3035 -0.1466 +15869TIP3 OH2 2998 5.813 1.609 12.708 0.2551 0.2224 0.7679 +15869TIP3 H1 2999 5.768 1.624 12.791 -2.5026 1.2658 -0.7922 +15869TIP3 H2 3000 5.817 1.695 12.666 -0.8809 -0.6453 -1.2833 +15870TIP3 OH2 3001 10.294 3.495 15.926 0.8797 0.3748 0.1059 +15870TIP3 H1 3002 10.225 3.445 15.969 0.5183 0.0079 -0.8785 +15870TIP3 H2 3003 10.357 3.430 15.896 0.9128 0.5947 -0.3073 +15871TIP3 OH2 3004 8.779 2.986 10.635 0.4916 -0.4482 -0.0451 +15871TIP3 H1 3005 8.725 2.910 10.657 0.5912 -0.1423 1.3008 +15871TIP3 H2 3006 8.717 3.059 10.627 0.1705 -0.9175 -2.9997 +15872TIP3 OH2 3007 11.045 9.453 11.387 -0.0451 -0.0221 0.3680 +15872TIP3 H1 3008 10.952 9.433 11.392 -0.2217 0.7690 0.3656 +15872TIP3 H2 3009 11.049 9.542 11.354 0.7350 -0.2734 -0.2553 +15873TIP3 OH2 3010 4.610 3.917 6.981 0.3830 0.3534 -0.3593 +15873TIP3 H1 3011 4.681 3.860 6.951 -0.7810 -0.6647 -1.2565 +15873TIP3 H2 3012 4.583 3.965 6.903 -0.6674 -0.0987 -0.2849 +15874TIP3 OH2 3013 2.188 5.574 8.989 -0.2539 0.2336 0.3578 +15874TIP3 H1 3014 2.179 5.541 9.078 -0.6695 -1.8363 -0.3841 +15874TIP3 H2 3015 2.272 5.620 8.988 0.8696 -1.7018 1.2718 +15875TIP3 OH2 3016 3.630 5.218 11.997 0.2176 0.1694 -0.1062 +15875TIP3 H1 3017 3.715 5.219 11.953 0.3676 -0.7205 0.1373 +15875TIP3 H2 3018 3.607 5.125 12.003 0.9035 0.1008 3.0253 +15876TIP3 OH2 3019 5.550 1.858 8.325 0.1594 0.4210 0.2312 +15876TIP3 H1 3020 5.614 1.920 8.291 0.3724 1.2046 1.9674 +15876TIP3 H2 3021 5.550 1.786 8.261 1.7037 1.0593 -0.5350 +15877TIP3 OH2 3022 1.001 10.221 8.245 -0.4588 0.2345 0.0271 +15877TIP3 H1 3023 1.048 10.304 8.254 0.4293 -0.3155 0.6352 +15877TIP3 H2 3024 0.955 10.228 8.161 0.4157 0.9454 -0.4105 +15878TIP3 OH2 3025 9.411 7.721 15.359 0.9591 -0.1603 0.3028 +15878TIP3 H1 3026 9.418 7.648 15.421 -2.1818 -1.4321 -0.6489 +15878TIP3 H2 3027 9.342 7.776 15.395 -0.8738 -0.8724 -1.8841 +15879TIP3 OH2 3028 6.068 1.773 11.099 -0.0900 -0.4825 0.0957 +15879TIP3 H1 3029 6.119 1.768 11.018 -0.7081 1.2867 -0.4440 +15879TIP3 H2 3030 6.024 1.688 11.105 2.0533 -1.6753 0.0444 +15880TIP3 OH2 3031 0.041 0.493 8.573 -0.0836 -0.1305 -0.5314 +15880TIP3 H1 3032 0.031 0.510 8.666 1.3167 -0.2439 -0.3467 +15880TIP3 H2 3033 0.003 0.406 8.560 -0.4411 -0.0391 -0.1149 +15881TIP3 OH2 3034 5.630 8.906 11.405 -0.3169 -0.2926 0.6194 +15881TIP3 H1 3035 5.694 8.976 11.417 -0.5996 0.4556 -1.7477 +15881TIP3 H2 3036 5.679 8.836 11.361 -1.2789 0.7950 -2.4400 +15882TIP3 OH2 3037 5.909 0.633 17.380 0.4806 0.3687 -0.0004 +15882TIP3 H1 3038 5.883 0.723 17.362 0.4343 0.4561 0.5086 +15882TIP3 H2 3039 5.950 0.603 17.298 0.1886 0.7349 -0.2826 +15883TIP3 OH2 3040 3.063 4.233 9.606 0.0691 0.1681 -0.7228 +15883TIP3 H1 3041 3.143 4.183 9.589 -0.1668 0.0293 -1.4560 +15883TIP3 H2 3042 3.084 4.322 9.580 0.4098 0.4284 0.3567 +15884TIP3 OH2 3043 7.205 3.162 10.230 0.3098 -0.0259 0.4120 +15884TIP3 H1 3044 7.256 3.152 10.150 1.3566 1.0506 0.9217 +15884TIP3 H2 3045 7.117 3.132 10.206 0.7072 -0.1055 -1.0143 +15885TIP3 OH2 3046 2.638 0.794 11.973 0.0915 -0.3897 0.4861 +15885TIP3 H1 3047 2.713 0.787 12.033 0.5074 -0.9461 -0.0808 +15885TIP3 H2 3048 2.567 0.747 12.018 0.5853 -1.3778 0.2744 +15886TIP3 OH2 3049 4.466 0.208 14.890 0.3479 0.0178 0.3773 +15886TIP3 H1 3050 4.460 0.113 14.881 -0.2909 0.0781 0.0943 +15886TIP3 H2 3051 4.460 0.241 14.800 0.4087 0.3340 0.4872 +15887TIP3 OH2 3052 6.170 6.782 13.989 0.0198 -0.1822 -0.0232 +15887TIP3 H1 3053 6.207 6.789 13.901 -0.8362 -2.7336 -0.6794 +15887TIP3 H2 3054 6.245 6.764 14.045 0.4498 0.4327 -0.3901 +15888TIP3 OH2 3055 1.384 9.525 8.537 -0.4816 -0.1709 -0.2865 +15888TIP3 H1 3056 1.440 9.582 8.484 0.2354 -1.3520 -0.8330 +15888TIP3 H2 3057 1.446 9.469 8.584 -1.1922 -0.8428 -0.1486 +15889TIP3 OH2 3058 8.546 8.854 11.288 0.1514 -0.3814 -0.0027 +15889TIP3 H1 3059 8.471 8.843 11.347 -0.2556 2.3063 0.0906 +15889TIP3 H2 3060 8.615 8.892 11.342 0.6088 -0.1582 -0.7224 +15890TIP3 OH2 3061 1.598 3.708 20.137 0.3170 0.2050 0.5592 +15890TIP3 H1 3062 1.571 3.798 20.158 0.4697 0.1933 0.8069 +15890TIP3 H2 3063 1.521 3.670 20.094 0.4357 0.6269 -0.0476 +15891TIP3 OH2 3064 0.984 1.142 8.991 0.0055 -0.2843 -0.2352 +15891TIP3 H1 3065 1.044 1.114 8.922 0.9943 -0.2414 0.5785 +15891TIP3 H2 3066 0.961 1.060 9.036 0.2601 -0.1923 0.0706 +15892TIP3 OH2 3067 2.269 5.606 11.520 -0.0977 -0.0807 -0.2213 +15892TIP3 H1 3068 2.285 5.560 11.438 0.1411 0.8834 -0.7243 +15892TIP3 H2 3069 2.178 5.636 11.513 -0.5577 -1.2298 0.4958 +15893TIP3 OH2 3070 4.620 4.990 8.581 -0.1094 0.5443 0.5070 +15893TIP3 H1 3071 4.616 4.901 8.615 -0.3198 0.8938 1.4256 +15893TIP3 H2 3072 4.550 4.994 8.516 0.3481 -0.1567 -0.0430 +15894TIP3 OH2 3073 10.907 10.190 8.832 -0.1616 -0.0570 0.0809 +15894TIP3 H1 3074 10.927 10.182 8.925 0.3622 0.0763 -0.0184 +15894TIP3 H2 3075 10.964 10.260 8.801 -0.3128 -0.1232 -0.3504 +15895TIP3 OH2 3076 5.410 4.612 9.702 -0.0767 0.1346 -0.1712 +15895TIP3 H1 3077 5.333 4.582 9.751 0.2584 0.3065 0.4612 +15895TIP3 H2 3078 5.485 4.579 9.752 0.2716 0.2732 -0.5938 +15896TIP3 OH2 3079 1.739 2.030 8.816 0.5948 0.2542 -0.0377 +15896TIP3 H1 3080 1.802 2.071 8.757 -0.4359 1.4715 -0.3215 +15896TIP3 H2 3081 1.655 2.035 8.770 0.2640 -1.3992 0.3071 +15897TIP3 OH2 3082 1.048 11.216 14.012 -0.0124 0.3106 -0.9352 +15897TIP3 H1 3083 1.106 11.141 13.997 0.0016 -0.0612 0.7461 +15897TIP3 H2 3084 1.107 11.289 14.029 -0.0326 0.5480 -1.8479 +15898TIP3 OH2 3085 4.022 0.480 12.094 -0.5968 0.0789 -0.0945 +15898TIP3 H1 3086 4.052 0.451 12.180 -0.9034 -1.2732 -0.4186 +15898TIP3 H2 3087 3.927 0.471 12.097 -0.5213 -1.5630 -1.0752 +15899TIP3 OH2 3088 10.174 9.333 15.411 -0.2607 -0.0011 1.0402 +15899TIP3 H1 3089 10.188 9.406 15.351 3.2325 -1.7247 -0.4937 +15899TIP3 H2 3090 10.117 9.274 15.363 0.2578 -0.1202 0.5671 +15900TIP3 OH2 3091 1.701 4.869 13.989 -0.0548 -0.3239 -0.0434 +15900TIP3 H1 3092 1.607 4.854 13.983 0.0890 -2.3319 1.7009 +15900TIP3 H2 3093 1.709 4.949 14.042 -0.7814 -0.4529 0.2716 +15901TIP3 OH2 3094 1.423 9.975 9.908 -0.0115 0.4325 0.1216 +15901TIP3 H1 3095 1.438 9.883 9.889 0.0127 0.6649 -1.0750 +15901TIP3 H2 3096 1.501 10.003 9.956 0.2833 -0.0101 -0.0968 +15902TIP3 OH2 3097 6.763 3.362 11.935 -0.0908 -0.0855 -0.4874 +15902TIP3 H1 3098 6.741 3.433 11.875 0.7162 0.9569 0.4044 +15902TIP3 H2 3099 6.720 3.385 12.017 -0.0198 -0.7476 -0.2615 +15903TIP3 OH2 3100 4.589 7.374 9.175 -0.3492 -0.1904 -0.2936 +15903TIP3 H1 3101 4.596 7.338 9.263 -0.0152 1.2676 0.3009 +15903TIP3 H2 3102 4.611 7.300 9.118 -1.9750 -1.5547 0.7511 +15904TIP3 OH2 3103 11.337 9.930 11.289 0.1639 -0.3925 0.4470 +15904TIP3 H1 3104 11.348 9.842 11.252 -0.6210 0.0748 -0.9794 +15904TIP3 H2 3105 11.272 9.971 11.232 0.2528 0.9936 1.3167 +15905TIP3 OH2 3106 6.585 0.451 12.927 0.1309 0.4312 0.4134 +15905TIP3 H1 3107 6.516 0.415 12.872 -0.3738 0.3655 1.0758 +15905TIP3 H2 3108 6.653 0.477 12.866 -0.7630 1.1204 -0.3249 +15906TIP3 OH2 3109 11.434 10.200 13.385 0.4879 0.4234 -0.1057 +15906TIP3 H1 3110 11.456 10.108 13.398 0.2304 0.4081 0.2125 +15906TIP3 H2 3111 11.410 10.232 13.472 0.1554 0.6803 -0.2909 +15907TIP3 OH2 3112 9.187 11.015 13.203 -0.3275 -0.5128 -0.1696 +15907TIP3 H1 3113 9.101 10.986 13.172 -0.0443 -0.7771 -0.7143 +15907TIP3 H2 3114 9.243 10.938 13.194 0.6832 0.3972 -2.5339 +15908TIP3 OH2 3115 9.177 3.404 13.514 -0.3763 -0.2362 -0.0475 +15908TIP3 H1 3116 9.230 3.414 13.435 0.3386 -0.9264 0.3229 +15908TIP3 H2 3117 9.123 3.327 13.497 1.3443 -1.7564 0.9295 +15909TIP3 OH2 3118 6.578 10.324 16.361 1.0321 -0.1281 -0.1530 +15909TIP3 H1 3119 6.657 10.334 16.415 0.9657 1.6230 -0.3375 +15909TIP3 H2 3120 6.507 10.355 16.417 0.2891 -2.4930 0.3345 +15910TIP3 OH2 3121 7.092 10.137 10.496 0.4462 0.1049 0.3320 +15910TIP3 H1 3122 7.026 10.081 10.537 -0.2305 0.1238 -0.6791 +15910TIP3 H2 3123 7.173 10.085 10.498 0.1656 -0.3162 0.7154 +15911TIP3 OH2 3124 7.013 2.380 8.826 0.2506 0.4737 -0.0269 +15911TIP3 H1 3125 7.107 2.388 8.807 0.3411 -0.4268 -0.0111 +15911TIP3 H2 3126 6.984 2.470 8.840 0.7810 0.9100 -1.5363 +15912TIP3 OH2 3127 5.786 10.501 15.686 0.1121 0.3243 -0.0336 +15912TIP3 H1 3128 5.712 10.479 15.743 1.6816 0.9642 2.4042 +15912TIP3 H2 3129 5.792 10.597 15.690 1.8339 0.2250 0.9374 +15913TIP3 OH2 3130 10.641 6.675 11.963 -0.3789 -0.5832 -0.1527 +15913TIP3 H1 3131 10.608 6.682 11.874 1.1052 1.9139 -0.6164 +15913TIP3 H2 3132 10.724 6.724 11.962 -0.9305 0.6647 2.8355 +15914TIP3 OH2 3133 4.864 7.181 10.563 -0.4748 -0.5022 0.2715 +15914TIP3 H1 3134 4.849 7.269 10.597 0.2384 -0.2759 0.0296 +15914TIP3 H2 3135 4.901 7.195 10.476 0.2212 -1.0237 0.4711 +15915TIP3 OH2 3136 6.499 9.621 13.750 -0.1616 0.3043 0.1146 +15915TIP3 H1 3137 6.540 9.685 13.808 -0.0621 1.5117 -1.2308 +15915TIP3 H2 3138 6.408 9.617 13.780 -0.2222 1.2525 0.1015 +15916TIP3 OH2 3139 5.083 -0.029 11.627 0.4644 0.0450 -0.5199 +15916TIP3 H1 3140 5.066 0.057 11.589 2.1745 0.3104 -0.7314 +15916TIP3 H2 3141 5.041 -0.025 11.713 1.0829 1.3434 -0.2488 +15917TIP3 OH2 3142 5.501 5.932 12.779 0.3218 -0.3106 -0.2011 +15917TIP3 H1 3143 5.550 5.913 12.859 -0.2392 1.4171 0.6009 +15917TIP3 H2 3144 5.421 5.880 12.787 0.9324 -1.3077 -0.3877 +15918TIP3 OH2 3145 9.074 10.667 10.600 -0.0471 0.3713 -0.1123 +15918TIP3 H1 3146 9.083 10.612 10.522 -1.1747 0.2877 -0.2027 +15918TIP3 H2 3147 9.096 10.755 10.569 1.7367 0.0187 0.0241 +15919TIP3 OH2 3148 4.853 1.516 14.112 -0.1193 0.3771 -0.1600 +15919TIP3 H1 3149 4.944 1.536 14.092 0.4382 -0.1776 1.6108 +15919TIP3 H2 3150 4.810 1.602 14.116 -0.0364 0.5658 -2.4262 +15920TIP3 OH2 3151 3.143 9.969 13.992 0.2138 0.6205 -0.2553 +15920TIP3 H1 3152 3.049 9.979 13.979 0.1240 0.8703 0.5294 +15920TIP3 H2 3153 3.179 10.056 13.975 0.2298 0.6723 0.0440 +15921TIP3 OH2 3154 5.744 9.413 16.896 -0.0189 -0.0352 -0.0153 +15921TIP3 H1 3155 5.793 9.342 16.938 -1.3378 -0.7790 0.3205 +15921TIP3 H2 3156 5.791 9.429 16.814 0.7107 -0.7884 0.2389 +15922TIP3 OH2 3157 7.598 1.713 10.153 -0.9536 0.5176 0.2094 +15922TIP3 H1 3158 7.583 1.753 10.067 0.8618 2.4608 0.7330 +15922TIP3 H2 3159 7.556 1.627 10.146 -1.1028 0.7151 -2.5200 +15923TIP3 OH2 3160 7.511 1.142 9.834 0.6764 -0.3970 0.2514 +15923TIP3 H1 3161 7.482 1.092 9.911 -0.6719 1.2233 0.8537 +15923TIP3 H2 3162 7.434 1.147 9.778 1.5185 -1.1539 -1.0234 +15924TIP3 OH2 3163 8.460 5.142 10.899 -0.4213 0.0372 0.8664 +15924TIP3 H1 3164 8.445 5.107 10.987 -2.4900 0.5530 0.7615 +15924TIP3 H2 3165 8.410 5.085 10.842 -0.1958 0.5249 0.1747 +15925TIP3 OH2 3166 11.663 0.283 8.855 -0.6328 -0.1674 -0.4891 +15925TIP3 H1 3167 11.663 0.244 8.767 0.2315 0.6001 -0.8501 +15925TIP3 H2 3168 11.753 0.270 8.887 -1.2464 -1.4928 0.7867 +15926TIP3 OH2 3169 9.904 7.753 11.608 -0.4664 -0.0602 0.7435 +15926TIP3 H1 3170 9.882 7.845 11.620 0.1805 -0.0827 2.2959 +15926TIP3 H2 3171 9.990 7.743 11.649 0.3543 -0.9641 -1.0725 +15927TIP3 OH2 3172 7.632 11.256 17.381 0.7186 0.3135 -0.7625 +15927TIP3 H1 3173 7.551 11.273 17.334 1.4205 -1.5136 -2.7900 +15927TIP3 H2 3174 7.606 11.250 17.473 -1.4492 -0.3370 -1.3766 +15928TIP3 OH2 3175 3.909 9.679 9.305 0.0685 -0.3961 -0.1965 +15928TIP3 H1 3176 3.930 9.616 9.237 -1.2320 0.8772 -1.8603 +15928TIP3 H2 3177 3.966 9.754 9.288 2.1786 -1.2776 2.2376 +15929TIP3 OH2 3178 10.787 0.459 15.326 -0.3688 0.1695 0.0323 +15929TIP3 H1 3179 10.876 0.431 15.348 -0.8340 -0.0771 1.7512 +15929TIP3 H2 3180 10.738 0.378 15.314 -0.7157 0.2847 0.6482 +15930TIP3 OH2 3181 6.784 8.994 9.241 1.2351 -0.0578 -0.2113 +15930TIP3 H1 3182 6.741 8.928 9.187 1.0322 -1.8683 1.9868 +15930TIP3 H2 3183 6.871 8.960 9.257 0.5663 -0.7963 2.3955 +15931TIP3 OH2 3184 10.510 2.974 15.188 -0.2160 -0.5047 -0.0290 +15931TIP3 H1 3185 10.563 2.898 15.164 0.9847 -0.0438 1.0475 +15931TIP3 H2 3186 10.570 3.048 15.180 -1.2701 0.3072 -0.7265 +15932TIP3 OH2 3187 7.753 7.683 13.883 -0.2328 0.6183 0.4597 +15932TIP3 H1 3188 7.831 7.661 13.933 -0.0320 0.4892 0.0929 +15932TIP3 H2 3189 7.786 7.729 13.806 -0.5647 1.1757 0.6374 +15933TIP3 OH2 3190 10.957 5.226 11.916 -0.0832 -0.2336 0.4580 +15933TIP3 H1 3191 10.904 5.241 11.838 -1.3613 0.1788 1.3705 +15933TIP3 H2 3192 10.986 5.314 11.942 -0.6460 -0.2335 1.1047 +15934TIP3 OH2 3193 6.143 4.688 14.816 0.6026 0.0663 0.0310 +15934TIP3 H1 3194 6.187 4.767 14.786 -0.5634 0.8440 0.3097 +15934TIP3 H2 3195 6.089 4.717 14.890 0.7159 -1.1326 0.6191 +15935TIP3 OH2 3196 10.859 7.857 12.970 -0.1436 0.1425 -0.1320 +15935TIP3 H1 3197 10.935 7.811 12.933 -0.5489 -1.3117 0.7394 +15935TIP3 H2 3198 10.813 7.892 12.894 -0.2093 -1.5861 -0.9472 +15936TIP3 OH2 3199 0.122 9.350 9.627 -0.3010 -0.4509 0.6775 +15936TIP3 H1 3200 0.038 9.306 9.614 -0.0552 -0.9651 0.8197 +15936TIP3 H2 3201 0.112 9.433 9.580 -0.4128 -1.0857 -0.4620 +15937TIP3 OH2 3202 9.164 8.852 12.308 0.3009 0.6363 -0.0417 +15937TIP3 H1 3203 9.151 8.940 12.273 0.7647 0.4849 -0.5985 +15937TIP3 H2 3204 9.086 8.804 12.280 -0.0231 0.8961 0.3855 +15938TIP3 OH2 3205 4.757 9.206 14.214 -0.6847 -0.4013 0.3025 +15938TIP3 H1 3206 4.691 9.264 14.253 0.9174 2.7870 -1.3367 +15938TIP3 H2 3207 4.774 9.244 14.128 2.2743 -1.9060 0.0938 +15939TIP3 OH2 3208 7.474 6.744 13.505 -0.4376 0.4475 0.2778 +15939TIP3 H1 3209 7.466 6.690 13.427 -0.2723 2.0506 -0.9125 +15939TIP3 H2 3210 7.443 6.831 13.478 -0.6851 0.9845 2.0891 +15940TIP3 OH2 3211 5.306 3.270 10.244 -0.0847 0.6249 0.1914 +15940TIP3 H1 3212 5.398 3.243 10.235 -0.1196 0.4512 0.3485 +15940TIP3 H2 3213 5.270 3.259 10.156 0.3665 1.9135 -0.1724 +15941TIP3 OH2 3214 1.652 4.227 12.347 -0.4264 0.0492 -0.0051 +15941TIP3 H1 3215 1.677 4.141 12.312 0.9446 0.5342 -0.2764 +15941TIP3 H2 3216 1.615 4.208 12.433 0.2097 -0.7861 0.0977 +15942TIP3 OH2 3217 11.035 1.543 9.724 -0.2487 -0.4609 -0.7051 +15942TIP3 H1 3218 11.122 1.583 9.727 -0.5436 0.2077 -0.9002 +15942TIP3 H2 3219 10.974 1.616 9.734 -0.7866 -0.9619 -0.2728 +15943TIP3 OH2 3220 9.293 1.401 12.928 -0.0703 0.1678 -0.2524 +15943TIP3 H1 3221 9.227 1.465 12.953 -1.3954 -0.9431 -0.7521 +15943TIP3 H2 3222 9.277 1.384 12.835 -1.9406 -3.1614 0.4968 +15944TIP3 OH2 3223 2.140 7.970 11.244 0.4319 0.0145 -0.3043 +15944TIP3 H1 3224 2.175 7.943 11.159 1.8219 -0.4016 0.3718 +15944TIP3 H2 3225 2.136 7.890 11.295 1.4614 0.5428 0.6427 +15945TIP3 OH2 3226 11.464 6.396 11.933 -0.0887 0.2702 0.3961 +15945TIP3 H1 3227 11.401 6.364 11.997 -1.0176 2.2523 0.5345 +15945TIP3 H2 3228 11.417 6.393 11.849 0.9559 -1.8324 -0.2120 +15946TIP3 OH2 3229 7.237 1.648 9.027 -0.3648 -0.2007 0.2569 +15946TIP3 H1 3230 7.193 1.565 9.006 -1.0531 -0.1410 1.3567 +15946TIP3 H2 3231 7.302 1.624 9.093 1.7670 -0.3908 -1.7960 +15947TIP3 OH2 3232 4.008 11.684 14.927 0.0645 -0.3835 1.0604 +15947TIP3 H1 3233 4.039 11.619 14.991 1.8196 -2.7017 -1.8665 +15947TIP3 H2 3234 4.076 11.751 14.927 1.1571 -1.4382 0.2656 +15948TIP3 OH2 3235 7.391 6.265 15.520 0.3456 0.3772 0.1500 +15948TIP3 H1 3236 7.439 6.192 15.481 0.1889 1.0368 -1.3701 +15948TIP3 H2 3237 7.407 6.257 15.614 -2.0832 -3.3712 0.4671 +15949TIP3 OH2 3238 1.772 9.787 7.927 -0.5144 0.2635 -0.1829 +15949TIP3 H1 3239 1.753 9.856 7.864 -1.1698 -0.4218 -0.7635 +15949TIP3 H2 3240 1.868 9.780 7.927 -0.5305 -0.5215 -2.0140 +15950TIP3 OH2 3241 7.261 11.255 16.368 -0.1883 -0.1397 0.0972 +15950TIP3 H1 3242 7.250 11.333 16.423 0.8701 -0.1258 0.3115 +15950TIP3 H2 3243 7.188 11.260 16.305 -0.3724 0.8018 0.3616 +15951TIP3 OH2 3244 4.515 3.478 14.179 0.6551 0.2998 0.3718 +15951TIP3 H1 3245 4.544 3.566 14.203 0.0535 0.3037 1.1220 +15951TIP3 H2 3246 4.536 3.470 14.086 -1.8368 2.2790 -0.4568 +15952TIP3 OH2 3247 6.737 9.819 16.127 -0.2161 -0.1110 0.1871 +15952TIP3 H1 3248 6.669 9.815 16.060 1.4313 3.4789 -2.0531 +15952TIP3 H2 3249 6.695 9.862 16.201 -0.7729 1.0536 -0.7542 +15953TIP3 OH2 3250 0.173 6.095 12.655 0.5740 0.1690 -0.2094 +15953TIP3 H1 3251 0.107 6.030 12.680 0.9059 -0.3240 -0.5987 +15953TIP3 H2 3252 0.223 6.053 12.585 0.6792 0.9129 -0.5955 +15954TIP3 OH2 3253 7.213 9.787 10.158 -0.4911 -0.2506 0.0597 +15954TIP3 H1 3254 7.243 9.782 10.248 -1.4518 1.7474 0.5273 +15954TIP3 H2 3255 7.287 9.825 10.110 -1.0025 1.4255 0.5668 +15955TIP3 OH2 3256 8.953 5.173 9.793 0.0228 0.1187 -0.5166 +15955TIP3 H1 3257 8.898 5.119 9.850 0.8466 -1.6440 -1.3439 +15955TIP3 H2 3258 8.890 5.227 9.745 -0.8326 -0.1510 0.2680 +15956TIP3 OH2 3259 0.534 0.427 11.632 0.0842 0.5276 0.7906 +15956TIP3 H1 3260 0.501 0.453 11.718 0.5781 -2.3205 1.9338 +15956TIP3 H2 3261 0.623 0.461 11.629 -0.1188 1.1047 1.1789 +15957TIP3 OH2 3262 7.079 3.683 15.144 0.1576 0.1957 0.3359 +15957TIP3 H1 3263 7.107 3.596 15.175 -1.1119 0.4547 2.4637 +15957TIP3 H2 3264 6.992 3.668 15.108 0.1040 0.5178 0.3318 +15958TIP3 OH2 3265 10.327 6.613 12.143 -0.2521 0.1984 -0.0784 +15958TIP3 H1 3266 10.244 6.587 12.105 -0.2704 -0.3990 0.3538 +15958TIP3 H2 3267 10.392 6.558 12.099 0.1877 2.0057 -1.8434 +15959TIP3 OH2 3268 4.351 2.242 8.135 -0.3512 0.0561 -0.2276 +15959TIP3 H1 3269 4.318 2.311 8.078 -0.9729 -1.6381 -2.0444 +15959TIP3 H2 3270 4.443 2.231 8.110 1.0216 2.8048 2.8372 +15960TIP3 OH2 3271 5.647 0.902 13.501 0.0921 0.0353 0.2518 +15960TIP3 H1 3272 5.601 0.918 13.418 0.3868 -0.8692 -0.1008 +15960TIP3 H2 3273 5.683 0.814 13.491 -0.0377 -0.1627 1.4234 +15961TIP3 OH2 3274 3.185 6.215 9.280 0.4766 -0.0698 -0.5468 +15961TIP3 H1 3275 3.225 6.197 9.365 0.0509 -1.1975 -0.5690 +15961TIP3 H2 3276 3.167 6.309 9.282 -0.4111 -0.2291 1.0062 +15962TIP3 OH2 3277 5.488 4.614 9.420 0.2213 -0.8084 -0.1280 +15962TIP3 H1 3278 5.575 4.575 9.424 1.3858 1.6621 1.2885 +15962TIP3 H2 3279 5.453 4.602 9.508 -0.1833 -0.3566 -0.2250 +15963TIP3 OH2 3280 6.007 11.003 14.009 -0.7280 0.2789 -1.0469 +15963TIP3 H1 3281 5.963 11.020 14.092 -2.4784 0.9080 -2.0551 +15963TIP3 H2 3282 6.061 10.926 14.026 -0.9907 0.4390 0.6813 +15964TIP3 OH2 3283 5.675 6.458 11.348 -0.1231 -0.9877 -0.2351 +15964TIP3 H1 3284 5.649 6.548 11.366 0.3994 -0.7457 -0.6735 +15964TIP3 H2 3285 5.676 6.415 11.434 2.4316 0.1659 0.3808 +15965TIP3 OH2 3286 4.537 10.861 15.191 0.6076 -0.3279 0.1342 +15965TIP3 H1 3287 4.608 10.840 15.130 -0.9777 -2.2281 -1.1664 +15965TIP3 H2 3288 4.502 10.776 15.216 -1.4366 0.5686 0.4611 +15966TIP3 OH2 3289 4.820 9.623 10.172 0.4644 -0.0865 0.2319 +15966TIP3 H1 3290 4.843 9.712 10.196 0.8119 0.2137 -1.1560 +15966TIP3 H2 3291 4.861 9.569 10.239 0.3251 0.7809 1.0341 +15967TIP3 OH2 3292 9.655 5.810 13.956 -0.3580 0.4841 -0.0155 +15967TIP3 H1 3293 9.591 5.810 13.885 -3.0237 -3.8637 2.0264 +15967TIP3 H2 3294 9.614 5.862 14.025 -0.0789 0.5379 0.1106 +15968TIP3 OH2 3295 0.024 5.019 10.808 0.1324 -0.4693 -0.6094 +15968TIP3 H1 3296 -0.056 4.969 10.796 0.2315 -1.0040 0.7942 +15968TIP3 H2 3297 0.061 4.987 10.890 0.7269 1.1890 -0.1828 +15969TIP3 OH2 3298 1.847 4.685 13.815 0.0338 0.1306 -0.4248 +15969TIP3 H1 3299 1.772 4.631 13.790 -0.4078 -0.6442 2.2606 +15969TIP3 H2 3300 1.809 4.761 13.858 0.7697 0.2803 -0.0156 +15970TIP3 OH2 3301 7.354 2.197 14.090 1.1906 0.0759 0.1119 +15970TIP3 H1 3302 7.344 2.102 14.083 0.8554 0.0150 1.2225 +15970TIP3 H2 3303 7.304 2.232 14.017 -1.0996 -0.5149 1.3108 +15971TIP3 OH2 3304 10.230 8.061 14.763 -0.4044 -0.4901 0.3881 +15971TIP3 H1 3305 10.302 8.120 14.744 -0.3992 -1.1443 -1.9968 +15971TIP3 H2 3306 10.153 8.105 14.727 -0.4961 -1.5910 -0.8350 +15972TIP3 OH2 3307 1.191 6.286 11.083 0.3184 -0.2143 0.7891 +15972TIP3 H1 3308 1.209 6.378 11.103 0.3053 -0.0164 -0.0762 +15972TIP3 H2 3309 1.096 6.281 11.076 0.2790 -0.4175 1.3623 +15973TIP3 OH2 3310 7.023 5.184 7.433 0.0995 0.4842 0.3024 +15973TIP3 H1 3311 7.005 5.278 7.443 0.2303 0.5801 -0.2968 +15973TIP3 H2 3312 7.118 5.177 7.435 0.1726 0.5789 -1.2142 +15974TIP3 OH2 3313 2.824 11.667 15.350 0.0668 0.1035 -0.5102 +15974TIP3 H1 3314 2.735 11.688 15.324 -0.3519 1.9110 1.9984 +15974TIP3 H2 3315 2.819 11.577 15.383 -1.3501 0.8524 1.4814 +15975TIP3 OH2 3316 0.421 0.052 7.346 0.0467 0.0199 -0.2826 +15975TIP3 H1 3317 0.386 0.019 7.264 -0.2500 0.3436 -0.2907 +15975TIP3 H2 3318 0.440 -0.026 7.398 -0.5967 -0.1678 -0.3172 +15976TIP3 OH2 3319 0.596 7.721 11.008 -0.1640 0.3336 -0.0780 +15976TIP3 H1 3320 0.636 7.638 10.981 0.1412 0.3539 0.2980 +15976TIP3 H2 3321 0.669 7.772 11.042 -0.1262 1.2303 -1.4023 +15977TIP3 OH2 3322 10.155 6.074 15.264 0.2954 -0.0142 0.1423 +15977TIP3 H1 3323 10.162 6.135 15.338 -1.0471 1.0820 -0.5689 +15977TIP3 H2 3324 10.237 6.026 15.264 0.2597 -0.1985 2.4709 +15978TIP3 OH2 3325 6.329 2.887 13.598 -0.1579 0.0055 -0.0484 +15978TIP3 H1 3326 6.409 2.867 13.550 0.8642 2.4440 0.5136 +15978TIP3 H2 3327 6.342 2.848 13.684 0.0878 -0.2536 -0.2032 +15979TIP3 OH2 3328 0.751 10.250 12.576 0.7546 0.2199 -0.1346 +15979TIP3 H1 3329 0.795 10.176 12.535 0.9008 0.0837 0.2708 +15979TIP3 H2 3330 0.731 10.221 12.665 1.6609 0.9951 0.3431 +15980TIP3 OH2 3331 3.965 3.220 14.523 -0.1027 -0.3422 0.4007 +15980TIP3 H1 3332 3.934 3.272 14.449 -3.0250 2.3197 3.1791 +15980TIP3 H2 3333 4.045 3.263 14.551 0.7960 -1.1203 -0.8834 +15981TIP3 OH2 3334 0.083 10.547 10.474 0.0862 -0.1810 -0.0245 +15981TIP3 H1 3335 -0.006 10.583 10.475 0.9871 2.2500 -0.4109 +15981TIP3 H2 3336 0.092 10.503 10.558 -1.2671 0.0847 0.2927 +15982TIP3 OH2 3337 2.603 3.225 9.884 0.1695 1.0129 0.4021 +15982TIP3 H1 3338 2.605 3.166 9.959 1.0764 -0.5350 -0.7771 +15982TIP3 H2 3339 2.688 3.212 9.841 -0.6374 1.2523 -1.3440 +15983TIP3 OH2 3340 5.676 1.246 9.151 0.0437 0.0882 -0.0853 +15983TIP3 H1 3341 5.668 1.170 9.210 -0.5277 0.2824 0.0888 +15983TIP3 H2 3342 5.589 1.285 9.150 -0.4416 -0.8934 -2.4267 +15984TIP3 OH2 3343 11.427 11.599 12.283 0.3080 0.0803 0.5196 +15984TIP3 H1 3344 11.482 11.543 12.228 0.0430 -0.6129 0.9480 +15984TIP3 H2 3345 11.477 11.680 12.292 0.4492 0.1339 -0.5648 +15985TIP3 OH2 3346 10.902 3.995 13.053 -0.0988 0.4491 -0.0618 +15985TIP3 H1 3347 10.853 3.925 13.097 -0.2799 -0.0310 -1.0120 +15985TIP3 H2 3348 10.871 3.992 12.963 0.0559 1.6162 -0.1611 +15986TIP3 OH2 3349 10.695 7.499 15.362 -0.3328 -0.6749 -0.5852 +15986TIP3 H1 3350 10.657 7.433 15.303 -1.0023 -1.9129 1.1484 +15986TIP3 H2 3351 10.626 7.564 15.372 -0.8652 -1.3111 0.0739 +15987TIP3 OH2 3352 6.631 9.065 13.652 0.6766 0.0615 -0.3923 +15987TIP3 H1 3353 6.726 9.066 13.669 0.7479 0.1426 -0.8022 +15987TIP3 H2 3354 6.612 9.151 13.615 -0.0175 1.1130 2.1649 +15988TIP3 OH2 3355 7.052 1.541 14.884 0.7360 0.0075 -0.1727 +15988TIP3 H1 3356 6.978 1.593 14.916 1.6200 1.3083 -0.1788 +15988TIP3 H2 3357 7.034 1.528 14.791 0.3615 0.0442 -0.1068 +15989TIP3 OH2 3358 2.545 5.094 9.816 -0.2087 -0.6358 -1.1331 +15989TIP3 H1 3359 2.503 5.027 9.762 -0.8188 -0.2568 -1.1337 +15989TIP3 H2 3360 2.635 5.097 9.784 0.5139 -3.0952 0.3997 +15990TIP3 OH2 3361 9.714 1.722 13.890 -0.3358 -0.0192 -0.0899 +15990TIP3 H1 3362 9.770 1.651 13.861 -0.4635 -0.0569 -0.2424 +15990TIP3 H2 3363 9.738 1.796 13.834 0.2734 0.2511 0.5149 +15991TIP3 OH2 3364 1.081 7.619 11.729 -0.1979 -0.5493 0.1241 +15991TIP3 H1 3365 1.115 7.561 11.661 -0.3430 -0.0252 -0.4063 +15991TIP3 H2 3366 1.022 7.564 11.780 -0.9431 -0.6838 -0.8490 +15992TIP3 OH2 3367 3.830 3.971 15.438 0.2548 -0.0503 -0.3032 +15992TIP3 H1 3368 3.871 3.905 15.493 0.1285 0.2117 0.1084 +15992TIP3 H2 3369 3.903 4.010 15.389 0.5849 0.8377 0.8750 +15993TIP3 OH2 3370 7.625 0.114 14.884 0.8730 0.0386 0.5277 +15993TIP3 H1 3371 7.644 0.192 14.936 1.4704 0.1918 0.0844 +15993TIP3 H2 3372 7.705 0.097 14.834 0.3006 -0.0663 -0.3938 +15994TIP3 OH2 3373 1.914 10.520 14.305 -0.7347 0.0837 0.5760 +15994TIP3 H1 3374 1.948 10.608 14.291 -0.2072 -0.1879 0.1110 +15994TIP3 H2 3375 1.820 10.528 14.289 -0.6138 0.4546 0.0136 +15995TIP3 OH2 3376 8.071 3.673 11.815 0.1745 0.0546 0.2411 +15995TIP3 H1 3377 8.074 3.645 11.723 3.5224 -1.2474 0.5936 +15995TIP3 H2 3378 8.105 3.598 11.864 1.3941 1.7688 2.1882 +15996TIP3 OH2 3379 8.632 7.257 11.108 -0.1760 -0.0484 -0.1532 +15996TIP3 H1 3380 8.687 7.309 11.049 0.8794 -1.0660 -0.0986 +15996TIP3 H2 3381 8.660 7.167 11.094 -1.8409 -0.5928 -0.0937 +15997TIP3 OH2 3382 8.787 11.626 10.193 0.2155 0.0987 0.6624 +15997TIP3 H1 3383 8.710 11.678 10.216 -1.3989 -1.4618 -0.8810 +15997TIP3 H2 3384 8.849 11.689 10.157 -0.5392 1.3110 1.4072 +15998TIP3 OH2 3385 3.823 2.100 10.235 -0.6969 -0.0843 0.1453 +15998TIP3 H1 3386 3.781 2.085 10.319 1.8873 0.0865 1.5450 +15998TIP3 H2 3387 3.840 2.012 10.200 -0.1126 -0.1983 0.6994 +15999TIP3 OH2 3388 1.154 10.606 13.829 -0.2863 -0.1253 0.2442 +15999TIP3 H1 3389 1.086 10.652 13.880 0.3558 -0.8817 1.8581 +15999TIP3 H2 3390 1.229 10.602 13.888 0.5860 -0.8446 -0.8777 +16000TIP3 OH2 3391 2.571 3.950 13.321 -0.0317 -0.4871 0.3039 +16000TIP3 H1 3392 2.521 3.946 13.239 0.0801 0.2993 0.1899 +16000TIP3 H2 3393 2.510 3.918 13.387 -1.2337 1.8019 0.4042 +16001TIP3 OH2 3394 3.538 9.006 14.843 -0.2863 0.2968 0.1756 +16001TIP3 H1 3395 3.462 9.025 14.788 0.5298 -0.4140 -1.2351 +16001TIP3 H2 3396 3.505 8.947 14.911 -0.9626 -0.1064 -0.4986 +16002TIP3 OH2 3397 11.327 10.240 12.821 -0.3585 -0.7482 0.4168 +16002TIP3 H1 3398 11.271 10.224 12.745 -0.0819 -0.3754 0.1302 +16002TIP3 H2 3399 11.415 10.244 12.785 -0.1322 -1.3992 0.8780 +16003TIP3 OH2 3400 5.391 6.099 14.850 -0.1908 -0.0313 0.5001 +16003TIP3 H1 3401 5.448 6.140 14.916 0.8216 0.4322 -0.6244 +16003TIP3 H2 3402 5.384 6.007 14.878 1.5522 -0.2231 0.4089 +16004TIP3 OH2 3403 10.223 7.399 14.226 -0.3690 -0.1001 -0.4403 +16004TIP3 H1 3404 10.284 7.428 14.158 0.2011 0.6017 0.3590 +16004TIP3 H2 3405 10.188 7.479 14.263 0.2783 -0.4143 0.9394 +16005TIP3 OH2 3406 7.079 0.163 8.858 -0.0444 -0.2441 0.2984 +16005TIP3 H1 3407 6.988 0.151 8.887 0.6758 -0.9836 2.4418 +16005TIP3 H2 3408 7.129 0.101 8.911 1.9277 1.3044 0.3708 +16006TIP3 OH2 3409 2.053 3.610 9.258 0.3857 -0.2624 0.2041 +16006TIP3 H1 3410 2.037 3.536 9.199 -0.2986 1.4035 -1.8100 +16006TIP3 H2 3411 2.096 3.675 9.203 1.3356 0.7229 2.0316 +16007TIP3 OH2 3412 10.414 7.125 11.289 0.1375 0.4570 -0.5186 +16007TIP3 H1 3413 10.337 7.069 11.300 -0.3447 1.3241 0.8172 +16007TIP3 H2 3414 10.486 7.064 11.272 -0.4061 -0.5691 0.6957 +16008TIP3 OH2 3415 6.624 2.672 10.060 -0.3496 0.1636 -0.4290 +16008TIP3 H1 3416 6.664 2.685 10.146 1.4287 1.9903 -1.4379 +16008TIP3 H2 3417 6.533 2.650 10.079 0.1792 -0.2548 1.9204 +16009TIP3 OH2 3418 4.851 5.028 9.783 0.1952 0.6698 0.0633 +16009TIP3 H1 3419 4.789 4.961 9.754 -0.9884 1.8589 -0.2321 +16009TIP3 H2 3420 4.892 5.059 9.702 -0.7169 1.6861 -0.0237 +16010TIP3 OH2 3421 9.839 1.910 16.635 0.2574 -0.0824 -0.3175 +16010TIP3 H1 3422 9.847 1.815 16.627 0.2723 -0.0565 -0.6234 +16010TIP3 H2 3423 9.753 1.930 16.598 0.3247 0.0410 -0.4086 +16011TIP3 OH2 3424 9.750 8.336 10.020 0.4049 -0.0878 0.3780 +16011TIP3 H1 3425 9.840 8.304 10.013 0.4409 -0.0604 0.7216 +16011TIP3 H2 3426 9.743 8.371 10.109 0.0438 -0.1184 0.3629 +16012TIP3 OH2 3427 4.789 0.819 16.013 0.0342 -0.2326 0.0775 +16012TIP3 H1 3428 4.810 0.884 16.080 -0.9610 0.0322 0.1510 +16012TIP3 H2 3429 4.768 0.871 15.935 0.2254 -0.5043 -0.1557 +16013TIP3 OH2 3430 1.196 3.244 13.662 -0.5450 -0.0161 0.3943 +16013TIP3 H1 3431 1.133 3.306 13.624 0.9877 1.0526 -0.5113 +16013TIP3 H2 3432 1.166 3.232 13.752 -1.4002 1.3606 0.3334 +16014TIP3 OH2 3433 9.961 2.396 11.929 -0.0908 -0.4309 0.5802 +16014TIP3 H1 3434 9.996 2.460 11.867 -2.3728 -0.3831 -0.7872 +16014TIP3 H2 3435 9.930 2.449 12.003 1.8623 -0.4138 1.4552 +16015TIP3 OH2 3436 9.497 1.254 13.416 -0.0819 0.3346 0.0657 +16015TIP3 H1 3437 9.527 1.170 13.380 -2.3572 -0.7529 0.5003 +16015TIP3 H2 3438 9.509 1.245 13.511 -2.2963 -0.4362 0.3293 +16016TIP3 OH2 3439 0.941 0.051 10.167 0.1896 0.3398 -0.0797 +16016TIP3 H1 3440 1.033 0.068 10.184 0.8922 -1.1057 -1.9658 +16016TIP3 H2 3441 0.921 0.105 10.090 -0.7680 1.1911 0.7464 +16017TIP3 OH2 3442 10.584 3.884 11.869 -0.1415 -0.0193 -0.6923 +16017TIP3 H1 3443 10.656 3.930 11.827 0.9795 -2.3325 -1.5082 +16017TIP3 H2 3444 10.517 3.877 11.801 -1.5980 2.8446 0.3047 +16018TIP3 OH2 3445 3.126 7.597 11.039 0.4587 -0.2527 -0.0676 +16018TIP3 H1 3446 3.193 7.645 11.087 0.7599 -1.0333 0.3127 +16018TIP3 H2 3447 3.174 7.528 10.992 -0.0722 -0.8339 0.2281 +16019TIP3 OH2 3448 9.267 8.854 10.009 -0.0198 -0.0415 -0.0822 +16019TIP3 H1 3449 9.351 8.829 10.047 1.4441 1.6061 -2.0396 +16019TIP3 H2 3450 9.263 8.949 10.019 -2.8333 -0.2342 2.1081 +16020TIP3 OH2 3451 11.106 2.363 12.343 -0.0182 -0.1266 -1.2432 +16020TIP3 H1 3452 11.179 2.322 12.298 -0.6615 -2.0251 -0.6566 +16020TIP3 H2 3453 11.029 2.312 12.317 -0.6858 -0.0848 0.4662 +16021TIP3 OH2 3454 6.677 10.445 7.723 0.2382 -0.1536 0.0190 +16021TIP3 H1 3455 6.761 10.481 7.750 -0.5737 0.8158 1.3555 +16021TIP3 H2 3456 6.687 10.430 7.629 1.6207 0.7347 -0.0090 +16022TIP3 OH2 3457 4.448 9.556 12.510 0.2965 -0.5817 -0.4047 +16022TIP3 H1 3458 4.381 9.492 12.486 0.9311 -1.0589 -0.9727 +16022TIP3 H2 3459 4.458 9.545 12.604 0.9047 -1.8788 -0.5825 +16023TIP3 OH2 3460 1.921 9.348 7.934 0.2921 0.2165 -0.9846 +16023TIP3 H1 3461 1.903 9.359 7.840 -0.6525 -0.7085 -0.9291 +16023TIP3 H2 3462 1.857 9.283 7.963 1.2038 -0.2206 0.1045 +16024TIP3 OH2 3463 11.473 4.033 7.436 0.3136 0.5595 -0.0753 +16024TIP3 H1 3464 11.398 3.975 7.422 0.3017 0.7511 -0.8365 +16024TIP3 H2 3465 11.520 4.033 7.353 1.8882 -0.5411 0.7776 +16025TIP3 OH2 3466 0.133 0.894 9.090 0.1613 -0.3968 0.0868 +16025TIP3 H1 3467 0.170 0.907 9.003 -1.2464 -0.4007 -0.5280 +16025TIP3 H2 3468 0.041 0.871 9.075 -0.3913 0.6373 1.5973 +16026TIP3 OH2 3469 1.339 10.014 11.014 -0.1617 -0.5371 -0.5588 +16026TIP3 H1 3470 1.357 9.928 10.975 -0.8100 -0.2815 -1.4363 +16026TIP3 H2 3471 1.244 10.021 11.015 -0.1082 0.4912 -1.2254 +16027TIP3 OH2 3472 8.620 10.283 13.004 -0.5286 0.2562 0.7394 +16027TIP3 H1 3473 8.636 10.256 12.913 -0.5731 1.7388 0.2567 +16027TIP3 H2 3474 8.698 10.256 13.052 -0.5983 -0.7352 0.3149 +16028TIP3 OH2 3475 6.591 6.561 15.992 -0.2355 -0.7123 -0.5052 +16028TIP3 H1 3476 6.568 6.493 16.055 0.8019 0.2439 0.9487 +16028TIP3 H2 3477 6.681 6.541 15.966 -0.6862 -1.1665 -1.8247 +16029TIP3 OH2 3478 6.904 9.227 15.505 -0.7161 0.2752 0.1019 +16029TIP3 H1 3479 6.999 9.241 15.503 -0.7828 1.1902 1.7314 +16029TIP3 H2 3480 6.894 9.144 15.552 -0.7526 0.4660 0.4268 +16030TIP3 OH2 3481 8.102 4.762 12.228 0.1960 0.1727 0.5463 +16030TIP3 H1 3482 8.135 4.774 12.317 -3.1518 4.0027 1.5288 +16030TIP3 H2 3483 8.011 4.735 12.239 -0.3393 0.8210 -1.6955 +16031TIP3 OH2 3484 8.478 3.112 9.118 0.5874 0.4330 -0.6612 +16031TIP3 H1 3485 8.474 3.207 9.104 1.6962 0.9659 2.0237 +16031TIP3 H2 3486 8.393 3.090 9.157 0.6664 0.4940 -0.4544 +16032TIP3 OH2 3487 1.590 10.485 9.199 0.1854 0.8403 -0.1078 +16032TIP3 H1 3488 1.541 10.564 9.176 0.2259 1.0691 0.5555 +16032TIP3 H2 3489 1.638 10.462 9.120 -1.2753 0.3947 -0.8934 +16033TIP3 OH2 3490 3.849 2.464 15.416 0.1816 0.0257 0.2530 +16033TIP3 H1 3491 3.906 2.421 15.479 0.7232 0.1818 -0.1253 +16033TIP3 H2 3492 3.873 2.427 15.331 -0.9278 -0.5930 0.1902 +16034TIP3 OH2 3493 3.860 3.124 12.424 0.3621 0.0951 0.2363 +16034TIP3 H1 3494 3.943 3.122 12.376 0.3270 -0.5333 0.1827 +16034TIP3 H2 3495 3.797 3.158 12.361 0.8924 2.2930 0.8204 +16035TIP3 OH2 3496 0.558 1.728 7.951 -0.0434 -0.2088 -0.1683 +16035TIP3 H1 3497 0.622 1.657 7.943 1.4369 0.8083 1.6165 +16035TIP3 H2 3498 0.517 1.734 7.865 1.6275 -1.5165 -1.1203 +16036TIP3 OH2 3499 6.053 2.082 9.374 0.6528 0.0125 0.6031 +16036TIP3 H1 3500 6.116 2.131 9.321 0.7856 0.0041 0.7527 +16036TIP3 H2 3501 6.087 2.089 9.463 -0.4215 1.4173 0.9462 +16037TIP3 OH2 3502 0.685 4.189 8.427 0.3290 0.4507 0.3072 +16037TIP3 H1 3503 0.669 4.095 8.427 0.3189 0.4523 0.1461 +16037TIP3 H2 3504 0.775 4.198 8.456 -0.0709 0.4626 1.6004 +16038TIP3 OH2 3505 7.233 4.996 14.087 -0.1941 0.0358 -0.3869 +16038TIP3 H1 3506 7.198 5.077 14.049 1.3510 1.1391 0.4372 +16038TIP3 H2 3507 7.155 4.944 14.106 -1.4241 2.1906 0.9705 +16039TIP3 OH2 3508 9.816 10.674 15.895 -0.4621 0.0063 0.3483 +16039TIP3 H1 3509 9.799 10.580 15.889 -1.3879 -0.0959 3.1080 +16039TIP3 H2 3510 9.732 10.715 15.873 -0.3723 0.1488 0.2677 +16040TIP3 OH2 3511 0.227 2.271 9.680 0.0700 -0.2708 -0.4663 +16040TIP3 H1 3512 0.146 2.313 9.650 0.4039 0.3578 -0.5061 +16040TIP3 H2 3513 0.206 2.178 9.683 -0.8523 -0.0593 0.1249 +16041TIP3 OH2 3514 8.245 11.614 15.103 0.1224 0.4512 0.0144 +16041TIP3 H1 3515 8.270 11.532 15.145 -0.8563 -0.2571 -0.7656 +16041TIP3 H2 3516 8.324 11.668 15.109 0.5870 -0.3095 1.0729 +16042TIP3 OH2 3517 5.428 1.736 13.067 -0.3905 0.5145 -0.1245 +16042TIP3 H1 3518 5.333 1.748 13.076 -0.8187 -2.2277 -0.1236 +16042TIP3 H2 3519 5.447 1.658 13.119 1.5951 0.0346 -1.4676 +16043TIP3 OH2 3520 11.624 11.198 14.237 -0.1706 0.5088 0.6124 +16043TIP3 H1 3521 11.618 11.203 14.141 -1.8285 -1.6923 0.5004 +16043TIP3 H2 3522 11.599 11.285 14.268 0.3564 1.2439 -0.9462 +16044TIP3 OH2 3523 7.281 10.636 14.171 -0.2745 -0.1040 -1.3121 +16044TIP3 H1 3524 7.372 10.662 14.162 -0.0469 -0.7682 -1.0232 +16044TIP3 H2 3525 7.274 10.604 14.261 -1.0154 0.7898 -1.0367 +16045TIP3 OH2 3526 3.925 10.978 10.107 0.6921 0.1421 -0.6972 +16045TIP3 H1 3527 3.843 11.024 10.126 -0.0774 -1.2391 -0.4604 +16045TIP3 H2 3528 3.939 10.992 10.013 2.4041 3.7333 -0.0419 +16046TIP3 OH2 3529 2.333 0.227 8.972 -0.1506 0.1468 0.1707 +16046TIP3 H1 3530 2.384 0.252 9.049 -0.3300 -1.6818 0.9392 +16046TIP3 H2 3531 2.251 0.275 8.981 -0.5943 -0.8175 1.7392 +16047TIP3 OH2 3532 9.201 5.169 13.743 0.3997 -0.1819 0.1061 +16047TIP3 H1 3533 9.128 5.118 13.778 1.0477 -1.3836 -0.2223 +16047TIP3 H2 3534 9.197 5.156 13.648 1.6788 -1.2235 0.1539 +16048TIP3 OH2 3535 3.002 1.257 13.022 -0.2880 0.1769 -0.6453 +16048TIP3 H1 3536 2.987 1.335 13.075 -0.9973 -1.1639 1.1948 +16048TIP3 H2 3537 3.043 1.195 13.082 -1.3393 -1.4800 -1.5972 +16049TIP3 OH2 3538 7.906 11.475 14.377 0.6355 -0.1319 -0.3043 +16049TIP3 H1 3539 7.957 11.504 14.453 1.8338 -0.4713 -0.9584 +16049TIP3 H2 3540 7.823 11.521 14.386 1.8074 2.1523 -0.3328 +16050TIP3 OH2 3541 8.512 6.507 15.597 0.3421 0.4447 -0.2045 +16050TIP3 H1 3542 8.552 6.507 15.684 0.1513 0.9579 -0.1150 +16050TIP3 H2 3543 8.451 6.433 15.599 2.6942 -1.6463 -1.0264 +16051TIP3 OH2 3544 7.202 0.777 11.153 0.1521 0.3571 -0.1967 +16051TIP3 H1 3545 7.280 0.767 11.207 1.0200 0.4209 -1.3945 +16051TIP3 H2 3546 7.173 0.867 11.169 0.7410 0.5636 -0.2733 +16052TIP3 OH2 3547 3.897 6.708 13.207 0.0313 -0.6919 0.3206 +16052TIP3 H1 3548 3.853 6.750 13.133 -0.3896 -0.5823 0.6293 +16052TIP3 H2 3549 3.978 6.758 13.219 0.2414 -0.8840 -0.2390 +16053TIP3 OH2 3550 7.111 5.871 15.223 -0.3036 0.2702 -0.4105 +16053TIP3 H1 3551 7.145 5.903 15.306 -2.6826 -0.5854 1.0157 +16053TIP3 H2 3552 7.082 5.781 15.243 1.3188 -0.9092 -2.8566 +16054TIP3 OH2 3553 4.784 1.201 12.795 -0.1719 -0.1577 -0.3888 +16054TIP3 H1 3554 4.859 1.160 12.839 0.7210 0.5345 -1.2160 +16054TIP3 H2 3555 4.709 1.179 12.849 0.6512 -0.7718 0.5295 +16055TIP3 OH2 3556 8.046 10.072 15.252 -0.1917 -0.0266 0.5592 +16055TIP3 H1 3557 8.014 10.152 15.211 0.7364 0.9492 1.6786 +16055TIP3 H2 3558 7.995 10.065 15.333 -0.5551 -0.7917 0.2675 +16056TIP3 OH2 3559 5.630 0.411 13.703 -0.0255 0.1270 -0.2885 +16056TIP3 H1 3560 5.625 0.475 13.632 -1.5829 -1.3399 -1.5398 +16056TIP3 H2 3561 5.691 0.345 13.672 -0.0452 -0.0925 0.1301 +16057TIP3 OH2 3562 0.110 1.442 12.640 -0.4921 0.3502 -0.4753 +16057TIP3 H1 3563 0.153 1.488 12.568 1.3244 -0.3105 0.1268 +16057TIP3 H2 3564 0.090 1.511 12.703 1.2774 0.5027 -0.0274 +16058TIP3 OH2 3565 6.633 11.446 18.151 -0.2152 -0.3061 -0.3582 +16058TIP3 H1 3566 6.654 11.358 18.118 3.3274 1.5189 -3.8179 +16058TIP3 H2 3567 6.658 11.444 18.243 -0.8520 -2.9974 -0.1470 +16059TIP3 OH2 3568 9.209 2.343 11.469 -0.6773 -0.1323 -0.1931 +16059TIP3 H1 3569 9.124 2.384 11.481 0.1162 1.0451 1.9413 +16059TIP3 H2 3570 9.254 2.401 11.407 -0.1556 1.4390 1.5475 +16060TIP3 OH2 3571 3.208 0.198 13.065 0.2269 0.1184 0.3861 +16060TIP3 H1 3572 3.220 0.133 13.135 0.5597 -0.2351 0.0027 +16060TIP3 H2 3573 3.159 0.152 12.997 -1.0033 0.7664 0.8045 +16061TIP3 OH2 3574 4.691 5.626 11.281 -0.5083 0.1783 -0.5145 +16061TIP3 H1 3575 4.771 5.580 11.254 -0.3852 0.7316 -1.1305 +16061TIP3 H2 3576 4.687 5.613 11.375 0.3890 0.2481 -0.4555 +16062TIP3 OH2 3577 6.174 5.915 13.087 0.3175 0.8028 0.1196 +16062TIP3 H1 3578 6.152 5.830 13.051 1.5094 0.5197 0.0086 +16062TIP3 H2 3579 6.209 5.965 13.013 1.6366 0.6345 0.5941 +16063TIP3 OH2 3580 1.124 3.073 8.376 -0.1283 0.3983 -0.0354 +16063TIP3 H1 3581 1.200 3.094 8.430 0.7083 -0.5927 -0.7887 +16063TIP3 H2 3582 1.106 3.154 8.328 0.1991 0.7570 0.4354 +16064TIP3 OH2 3583 8.829 2.837 8.983 -0.6022 0.4558 0.3140 +16064TIP3 H1 3584 8.891 2.777 9.026 -0.1613 1.2402 0.7898 +16064TIP3 H2 3585 8.797 2.788 8.907 0.3394 -0.0890 0.2592 +16065TIP3 OH2 3586 9.250 5.045 12.292 -0.2473 0.0183 -0.4618 +16065TIP3 H1 3587 9.192 4.988 12.242 -0.4452 0.2328 -0.4778 +16065TIP3 H2 3588 9.322 4.988 12.320 -0.3688 -0.2042 -0.6031 +16066TIP3 OH2 3589 4.949 8.232 14.059 0.2814 -0.3184 -0.0787 +16066TIP3 H1 3590 4.867 8.209 14.102 0.4703 -1.3742 -0.2671 +16066TIP3 H2 3591 5.010 8.163 14.085 1.0811 0.3744 -0.0526 +16067TIP3 OH2 3592 8.769 11.094 10.967 -0.4658 -0.0416 -1.0187 +16067TIP3 H1 3593 8.722 11.178 10.973 -0.4375 -0.1290 1.7631 +16067TIP3 H2 3594 8.710 11.031 11.008 1.1311 -0.5604 0.5996 +16068TIP3 OH2 3595 6.456 6.365 8.207 0.8801 -0.1037 -0.2663 +16068TIP3 H1 3596 6.409 6.298 8.256 0.6986 -0.0619 -0.3860 +16068TIP3 H2 3597 6.388 6.420 8.168 0.9791 -1.4013 -2.3647 +16069TIP3 OH2 3598 7.866 7.322 8.986 0.0414 -0.3599 -0.0935 +16069TIP3 H1 3599 7.944 7.305 9.039 0.0973 0.7457 0.2047 +16069TIP3 H2 3600 7.793 7.300 9.044 0.1192 -0.6783 -0.1132 +16070TIP3 OH2 3601 0.834 10.484 10.348 0.0100 -0.0153 -0.1445 +16070TIP3 H1 3602 0.758 10.515 10.397 1.1100 0.3384 1.4223 +16070TIP3 H2 3603 0.904 10.478 10.413 1.4984 0.2759 -1.6371 +16071TIP3 OH2 3604 0.405 0.136 9.985 0.2164 -0.6694 -0.8532 +16071TIP3 H1 3605 0.430 0.228 9.980 -1.4854 -0.1486 -0.3564 +16071TIP3 H2 3606 0.389 0.119 10.078 2.2441 -2.0028 -0.6721 +16072TIP3 OH2 3607 0.421 8.591 11.744 -0.1659 0.1877 0.0196 +16072TIP3 H1 3608 0.393 8.501 11.756 0.1270 0.2823 1.6360 +16072TIP3 H2 3609 0.517 8.586 11.739 -0.2301 0.2577 -1.5494 +16073TIP3 OH2 3610 10.980 11.439 12.098 -0.0626 0.5216 -0.5473 +16073TIP3 H1 3611 11.073 11.421 12.115 -0.4623 0.1611 1.5232 +16073TIP3 H2 3612 10.962 11.519 12.146 -1.2711 -0.4997 0.7683 +16074TIP3 OH2 3613 3.070 11.578 13.815 0.4048 -0.0001 -0.1029 +16074TIP3 H1 3614 2.975 11.587 13.813 0.4720 0.6206 -0.8261 +16074TIP3 H2 3615 3.100 11.656 13.861 0.6073 0.1731 -0.5291 +16075TIP3 OH2 3616 4.415 5.710 9.665 -0.1639 0.4492 0.3598 +16075TIP3 H1 3617 4.328 5.681 9.695 0.0189 -1.1698 -0.5458 +16075TIP3 H2 3618 4.399 5.743 9.577 0.5211 -2.9771 -1.2297 +16076TIP3 OH2 3619 3.984 4.163 10.752 0.3387 0.0981 -0.6316 +16076TIP3 H1 3620 4.023 4.105 10.687 0.7645 0.8501 -1.0676 +16076TIP3 H2 3621 4.054 4.224 10.775 0.8364 -1.3063 2.0304 +16077TIP3 OH2 3622 11.038 10.112 9.783 -0.0943 -0.2161 0.8670 +16077TIP3 H1 3623 11.008 10.040 9.839 0.8139 -1.3891 -0.1049 +16077TIP3 H2 3624 11.103 10.072 9.726 0.0262 1.2754 -0.0787 +16078TIP3 OH2 3625 11.012 3.717 12.710 0.6064 -0.2626 0.2380 +16078TIP3 H1 3626 10.964 3.641 12.741 -3.7497 1.8080 -0.5808 +16078TIP3 H2 3627 11.052 3.755 12.788 -0.3444 -1.3878 1.3022 +16079TIP3 OH2 3628 1.745 4.641 13.115 -0.5463 0.0120 -0.3980 +16079TIP3 H1 3629 1.690 4.717 13.133 -0.7640 -0.2509 0.0663 +16079TIP3 H2 3630 1.727 4.620 13.023 -1.3388 -0.1617 -0.2080 +16080TIP3 OH2 3631 7.401 3.170 15.466 -0.0215 -0.4950 0.9050 +16080TIP3 H1 3632 7.407 3.096 15.526 -1.9761 0.0122 1.8000 +16080TIP3 H2 3633 7.312 3.203 15.477 0.5644 1.5484 -0.0208 +16081TIP3 OH2 3634 6.583 6.788 11.924 -0.3962 0.0589 -0.0127 +16081TIP3 H1 3635 6.506 6.843 11.934 -0.7539 -0.2175 -1.0732 +16081TIP3 H2 3636 6.603 6.791 11.830 -1.3073 -2.7507 -0.4005 +16082TIP3 OH2 3637 11.013 6.957 14.798 -0.1412 -0.1516 0.0162 +16082TIP3 H1 3638 10.933 6.916 14.830 0.2071 -0.4097 0.5757 +16082TIP3 H2 3639 11.005 7.049 14.823 -1.8085 0.6554 -2.9227 +16083TIP3 OH2 3640 10.565 10.112 11.365 0.3391 0.1162 -0.6462 +16083TIP3 H1 3641 10.579 10.017 11.371 -2.4085 -0.3077 0.7772 +16083TIP3 H2 3642 10.524 10.136 11.448 -0.9598 2.1548 -1.7878 +16084TIP3 OH2 3643 6.633 11.340 13.417 0.0438 0.1667 -0.0590 +16084TIP3 H1 3644 6.722 11.313 13.393 0.8783 0.7082 2.1497 +16084TIP3 H2 3645 6.576 11.280 13.370 1.6667 -1.8967 0.4530 +16085TIP3 OH2 3646 2.140 8.636 12.066 -0.1493 -0.2384 -0.3058 +16085TIP3 H1 3647 2.112 8.548 12.090 -0.0725 -0.4025 -0.7940 +16085TIP3 H2 3648 2.220 8.623 12.015 0.3352 0.1728 0.3444 +16086TIP3 OH2 3649 5.968 1.074 12.023 -0.4167 -0.0958 0.3704 +16086TIP3 H1 3650 5.957 1.144 11.959 -0.6655 -0.9417 -0.5470 +16086TIP3 H2 3651 6.002 1.117 12.101 -0.7233 1.0599 -0.1176 +16087TIP3 OH2 3652 7.424 7.917 11.933 0.8326 -0.0968 -0.2000 +16087TIP3 H1 3653 7.397 7.946 12.021 2.8364 1.2880 0.0236 +16087TIP3 H2 3654 7.515 7.946 11.925 1.0588 -1.1934 -2.3305 +16088TIP3 OH2 3655 4.939 3.160 14.320 -0.4465 -0.3390 -0.0744 +16088TIP3 H1 3656 4.904 3.166 14.231 -1.3385 -1.3233 0.1875 +16088TIP3 H2 3657 4.980 3.074 14.324 -0.5186 -0.3493 0.5055 +16089TIP3 OH2 3658 5.782 7.879 11.226 -0.0253 -0.0443 -0.0448 +16089TIP3 H1 3659 5.761 7.971 11.239 0.2376 0.3974 -2.3176 +16089TIP3 H2 3660 5.700 7.838 11.201 -0.4542 -0.7968 2.3296 +16090TIP3 OH2 3661 1.104 6.678 13.851 0.1393 0.4571 -0.3073 +16090TIP3 H1 3662 1.170 6.747 13.839 -0.2117 1.2307 1.8231 +16090TIP3 H2 3663 1.114 6.650 13.942 0.2489 -2.3500 -1.0849 +16091TIP3 OH2 3664 11.362 0.303 13.509 0.1485 0.0899 0.0271 +16091TIP3 H1 3665 11.421 0.230 13.490 -0.7647 -0.0790 -2.5178 +16091TIP3 H2 3666 11.280 0.261 13.534 -0.7858 0.0923 -2.7046 +16092TIP3 OH2 3667 2.407 7.531 12.223 -0.7750 -0.1604 0.0973 +16092TIP3 H1 3668 2.478 7.561 12.167 -1.4120 0.5749 -0.3493 +16092TIP3 H2 3669 2.450 7.486 12.295 0.1186 -0.0489 -0.3499 +16093TIP3 OH2 3670 9.176 7.717 12.357 -0.0286 -0.1753 0.4068 +16093TIP3 H1 3671 9.243 7.733 12.423 -0.3966 -0.4238 0.8423 +16093TIP3 H2 3672 9.224 7.686 12.280 0.4807 0.8721 0.2829 +16094TIP3 OH2 3673 8.422 10.449 13.057 -0.3900 0.0366 -0.4180 +16094TIP3 H1 3674 8.494 10.394 13.025 -0.8271 0.2025 -1.7538 +16094TIP3 H2 3675 8.452 10.481 13.142 0.4182 -1.2161 -0.2039 +16095TIP3 OH2 3676 1.109 3.548 13.101 -0.1492 0.2860 0.2875 +16095TIP3 H1 3677 1.111 3.473 13.042 2.3721 0.6683 -0.2068 +16095TIP3 H2 3678 1.050 3.610 13.058 0.3993 -0.0734 -1.0422 +16096TIP3 OH2 3679 0.578 3.998 8.813 -0.2976 0.0037 0.3923 +16096TIP3 H1 3680 0.615 3.910 8.816 1.7079 0.7848 0.0442 +16096TIP3 H2 3681 0.613 4.042 8.890 0.0703 0.9755 -0.3096 +16097TIP3 OH2 3682 4.056 4.922 13.805 -0.3861 -0.1733 0.0675 +16097TIP3 H1 3683 4.114 4.856 13.768 -1.8789 -0.3479 -2.2323 +16097TIP3 H2 3684 4.098 5.006 13.785 -0.0973 -0.3525 -0.0707 +16098TIP3 OH2 3685 0.578 1.209 12.919 0.0923 0.1505 0.0794 +16098TIP3 H1 3686 0.581 1.254 13.003 0.7708 1.2350 -0.5025 +16098TIP3 H2 3687 0.620 1.269 12.857 1.1976 -1.3550 -0.7083 +16099TIP3 OH2 3688 7.850 6.521 12.117 -0.1307 -0.3601 -0.0741 +16099TIP3 H1 3689 7.920 6.537 12.180 0.3024 -2.4966 0.0727 +16099TIP3 H2 3690 7.809 6.606 12.105 3.1862 1.2684 -1.0587 +16100TIP3 OH2 3691 10.542 10.251 13.488 0.0636 -1.1694 -0.0969 +16100TIP3 H1 3692 10.599 10.219 13.558 2.3454 0.6003 -1.0150 +16100TIP3 H2 3693 10.510 10.171 13.445 3.2584 -2.3482 -0.5871 +16101TIP3 OH2 3694 2.270 4.826 12.801 -0.3986 0.2005 0.3890 +16101TIP3 H1 3695 2.315 4.863 12.725 0.7503 -0.2250 0.8437 +16101TIP3 H2 3696 2.192 4.880 12.812 -0.7264 0.1101 -1.2503 +16102TIP3 OH2 3697 9.761 8.349 11.501 0.3026 -0.0611 0.4373 +16102TIP3 H1 3698 9.754 8.297 11.421 -0.7437 2.0401 -0.9449 +16102TIP3 H2 3699 9.700 8.307 11.562 0.2578 -1.0327 -0.2534 +16103TIP3 OH2 3700 5.295 10.661 12.175 0.3110 -0.1505 0.3726 +16103TIP3 H1 3701 5.295 10.585 12.233 2.8865 -0.7237 -0.2391 +16103TIP3 H2 3702 5.275 10.735 12.233 -0.9463 -1.1257 1.2278 +16104TIP3 OH2 3703 11.262 9.797 12.900 -0.0540 0.2140 0.1275 +16104TIP3 H1 3704 11.299 9.863 12.841 -2.5594 2.2448 0.6317 +16104TIP3 H2 3705 11.271 9.714 12.853 0.1574 1.4099 -2.0817 +16105TIP3 OH2 3706 5.237 10.969 15.282 -0.2044 -0.1748 -0.1299 +16105TIP3 H1 3707 5.329 10.991 15.294 -0.4618 1.0028 -0.1442 +16105TIP3 H2 3708 5.236 10.906 15.210 0.4973 0.8665 -1.0931 +16106TIP3 OH2 3709 3.120 5.352 11.517 0.3447 0.1994 0.6698 +16106TIP3 H1 3710 3.096 5.438 11.482 0.3447 -0.0711 -0.0179 +16106TIP3 H2 3711 3.044 5.297 11.496 0.0792 0.1697 1.6559 +16107TIP3 OH2 3712 4.869 7.485 13.047 -0.1739 0.5554 0.7344 +16107TIP3 H1 3713 4.864 7.496 12.952 -1.6134 -0.0066 0.7313 +16107TIP3 H2 3714 4.865 7.390 13.060 2.1142 0.4679 1.2770 +16108TIP3 OH2 3715 10.858 4.867 11.026 -0.1633 -0.4031 -0.7665 +16108TIP3 H1 3716 10.779 4.842 11.074 -0.1767 -0.2584 -0.7139 +16108TIP3 H2 3717 10.917 4.792 11.036 0.2682 0.0896 0.4123 +16109TIP3 OH2 3718 1.235 5.701 9.454 -0.8102 0.8864 -0.1863 +16109TIP3 H1 3719 1.208 5.666 9.369 -2.3031 -2.0227 1.3347 +16109TIP3 H2 3720 1.192 5.787 9.459 -1.3940 0.7370 -1.9880 +16110TIP3 OH2 3721 11.535 4.512 9.846 0.0452 -0.4156 -0.1305 +16110TIP3 H1 3722 11.533 4.484 9.937 0.0466 -0.2236 -0.0709 +16110TIP3 H2 3723 11.627 4.514 9.822 0.0159 -0.9610 -0.2895 +16111TIP3 OH2 3724 4.609 0.368 9.871 -0.1065 -0.0087 0.4068 +16111TIP3 H1 3725 4.575 0.440 9.924 -1.8831 -1.4343 1.3516 +16111TIP3 H2 3726 4.600 0.397 9.781 -0.6554 1.0262 0.7795 +16112TIP3 OH2 3727 10.852 7.681 8.472 0.7939 0.0621 0.1656 +16112TIP3 H1 3728 10.927 7.736 8.453 0.2951 1.3147 1.5852 +16112TIP3 H2 3729 10.850 7.675 8.568 -1.7143 1.3009 0.2746 +16113TIP3 OH2 3730 11.568 10.994 8.133 -0.0210 -0.1419 -0.7608 +16113TIP3 H1 3731 11.624 10.947 8.071 2.3433 2.4529 -0.7945 +16113TIP3 H2 3732 11.515 11.051 8.078 0.0812 0.1842 -0.5174 +16114TIP3 OH2 3733 3.464 9.350 10.894 -0.6385 -0.4962 0.2494 +16114TIP3 H1 3734 3.521 9.290 10.942 0.1501 1.7710 2.3439 +16114TIP3 H2 3735 3.484 9.333 10.802 2.5927 -0.6289 0.8585 +16115TIP3 OH2 3736 0.232 7.586 7.692 -0.2440 0.8314 0.0577 +16115TIP3 H1 3737 0.296 7.614 7.758 -1.0842 0.9008 0.8724 +16115TIP3 H2 3738 0.275 7.515 7.645 0.7947 1.5283 -0.0688 +16116TIP3 OH2 3739 4.815 6.901 12.858 1.1002 -0.3807 0.3042 +16116TIP3 H1 3740 4.777 6.941 12.779 0.5898 -1.1925 0.1252 +16116TIP3 H2 3741 4.773 6.815 12.864 -1.2763 0.7940 3.2086 +16117TIP3 OH2 3742 9.646 7.982 15.475 0.0749 0.2782 -0.2490 +16117TIP3 H1 3743 9.655 7.931 15.394 2.4872 -1.0042 0.7057 +16117TIP3 H2 3744 9.592 7.927 15.532 1.7583 -0.8424 0.3786 +16118TIP3 OH2 3745 9.045 11.174 13.820 -0.5357 0.2532 -0.3117 +16118TIP3 H1 3746 9.124 11.153 13.870 -1.1658 -2.1401 -0.2387 +16118TIP3 H2 3747 9.069 11.254 13.772 0.5667 1.8874 2.6390 +16119TIP3 OH2 3748 11.098 4.713 8.315 0.4744 -0.7245 0.0983 +16119TIP3 H1 3749 11.006 4.710 8.339 0.8202 -0.8803 1.4667 +16119TIP3 H2 3750 11.108 4.798 8.271 0.0579 0.1746 1.6557 +16120TIP3 OH2 3751 7.659 4.693 14.751 0.1769 -0.0399 0.4012 +16120TIP3 H1 3752 7.641 4.641 14.672 -1.2082 1.3389 -0.2317 +16120TIP3 H2 3753 7.575 4.732 14.774 1.2378 2.3467 0.5184 +16121TIP3 OH2 3754 10.470 8.439 15.375 -0.3429 -1.2599 0.0460 +16121TIP3 H1 3755 10.531 8.509 15.399 -1.0968 0.2898 -2.2139 +16121TIP3 H2 3756 10.385 8.470 15.404 -0.3955 -2.3836 1.1706 +16122TIP3 OH2 3757 3.938 1.371 12.848 0.1345 -0.3003 -0.0094 +16122TIP3 H1 3758 3.909 1.364 12.757 -0.5750 0.4709 0.1511 +16122TIP3 H2 3759 3.936 1.464 12.868 -0.3351 -0.5118 0.9941 +16123TIP3 OH2 3760 4.583 6.561 8.271 -0.1609 0.0953 -0.2522 +16123TIP3 H1 3761 4.593 6.557 8.366 -0.4556 -1.3283 -0.2572 +16123TIP3 H2 3762 4.653 6.504 8.238 -1.2703 -0.9910 -0.7873 +16124TIP3 OH2 3763 8.570 8.551 8.022 0.1758 0.3975 -0.3834 +16124TIP3 H1 3764 8.606 8.489 8.084 -1.9658 -1.4675 -0.8918 +16124TIP3 H2 3765 8.634 8.553 7.950 0.6172 -0.6970 -0.0355 +16125TIP3 OH2 3766 7.026 2.167 13.095 -0.3953 -0.2904 -0.0211 +16125TIP3 H1 3767 7.018 2.103 13.024 -1.4619 0.3625 -0.5182 +16125TIP3 H2 3768 6.945 2.157 13.145 -0.3145 0.2730 0.2311 +16126TIP3 OH2 3769 0.632 11.391 13.973 -0.4279 -0.2356 0.1741 +16126TIP3 H1 3770 0.620 11.330 13.900 -0.2032 0.6579 -0.6324 +16126TIP3 H2 3771 0.726 11.398 13.983 -0.3508 1.8950 -1.4412 +16127TIP3 OH2 3772 4.270 4.064 8.287 0.1124 0.1816 -0.1983 +16127TIP3 H1 3773 4.262 4.046 8.193 -0.7102 -1.0371 0.0941 +16127TIP3 H2 3774 4.187 4.034 8.325 0.6766 0.0933 1.0111 +16128TIP3 OH2 3775 7.875 4.106 8.468 0.1151 0.1156 0.4507 +16128TIP3 H1 3776 7.908 4.027 8.510 0.7713 -0.0768 -0.3825 +16128TIP3 H2 3777 7.941 4.173 8.488 0.2173 0.1247 0.0937 +16129TIP3 OH2 3778 3.397 9.658 12.045 -0.2208 -0.2983 -0.0811 +16129TIP3 H1 3779 3.341 9.712 11.990 -0.5435 0.1161 0.6406 +16129TIP3 H2 3780 3.337 9.618 12.108 0.4582 1.5772 1.8702 +16130TIP3 OH2 3781 2.256 5.871 13.422 0.4492 0.3003 0.1813 +16130TIP3 H1 3782 2.267 5.953 13.471 -0.5966 1.6546 -1.7031 +16130TIP3 H2 3783 2.220 5.810 13.486 -0.5918 1.9007 1.2107 +16131TIP3 OH2 3784 1.020 8.222 9.041 -0.3193 -0.3072 -0.3184 +16131TIP3 H1 3785 1.102 8.173 9.040 -0.9041 -1.3671 -1.4523 +16131TIP3 H2 3786 1.028 8.284 9.113 0.8583 -1.4414 0.5663 +16132TIP3 OH2 3787 6.849 1.748 14.540 0.5074 -0.3971 -0.2839 +16132TIP3 H1 3788 6.754 1.748 14.552 0.4625 -0.0161 -0.6240 +16132TIP3 H2 3789 6.878 1.668 14.582 0.2043 0.2223 1.1823 +16133TIP3 OH2 3790 5.217 0.131 14.042 -0.0397 -0.4343 -0.1137 +16133TIP3 H1 3791 5.293 0.097 14.089 0.1648 -0.8493 -0.7281 +16133TIP3 H2 3792 5.234 0.111 13.950 -0.7383 -0.2379 -0.2974 +16134TIP3 OH2 3793 5.543 3.497 7.948 0.7006 -0.0770 0.3489 +16134TIP3 H1 3794 5.604 3.529 8.015 1.1931 1.5119 -0.7970 +16134TIP3 H2 3795 5.526 3.574 7.894 -1.3875 -0.7966 -0.0844 +16135TIP3 OH2 3796 2.295 9.394 10.775 -0.4866 -0.0136 0.2077 +16135TIP3 H1 3797 2.383 9.433 10.775 -0.8364 1.0146 -2.6805 +16135TIP3 H2 3798 2.309 9.301 10.788 0.7847 0.3921 2.2079 +16136TIP3 OH2 3799 1.025 0.657 14.568 0.2834 -0.1946 0.5069 +16136TIP3 H1 3800 0.982 0.603 14.501 0.6731 0.7949 -0.5900 +16136TIP3 H2 3801 0.954 0.712 14.602 0.3486 0.3307 -0.1718 +16137TIP3 OH2 3802 5.059 10.335 14.243 -0.5221 -0.3640 0.1088 +16137TIP3 H1 3803 5.013 10.252 14.252 -1.6167 0.3563 1.3664 +16137TIP3 H2 3804 5.120 10.337 14.316 1.8798 -1.4579 -1.7143 +16138TIP3 OH2 3805 6.536 10.561 12.603 -0.2645 -0.2272 -0.2404 +16138TIP3 H1 3806 6.516 10.560 12.697 -1.7734 2.0323 -0.4480 +16138TIP3 H2 3807 6.451 10.565 12.560 0.2556 -3.8316 -1.9414 +16139TIP3 OH2 3808 7.165 9.310 9.824 -0.4201 -0.6695 -0.3097 +16139TIP3 H1 3809 7.137 9.260 9.747 -2.8486 0.3874 -0.1764 +16139TIP3 H2 3810 7.193 9.395 9.789 3.6422 -1.8587 -0.5266 +16140TIP3 OH2 3811 5.800 3.561 15.097 0.1886 -0.0998 -0.2034 +16140TIP3 H1 3812 5.809 3.534 15.188 0.7373 -2.2582 -0.8467 +16140TIP3 H2 3813 5.890 3.573 15.067 -0.0044 1.4162 -0.2880 +16141TIP3 OH2 3814 6.972 2.783 12.160 -0.4273 0.0150 -0.1501 +16141TIP3 H1 3815 6.906 2.741 12.104 -1.9729 -0.2308 1.7292 +16141TIP3 H2 3816 6.968 2.876 12.138 -0.8815 -0.1083 -0.5863 +16142TIP3 OH2 3817 10.173 8.251 11.141 0.2660 0.1753 0.6982 +16142TIP3 H1 3818 10.250 8.198 11.162 0.1373 0.1300 1.0623 +16142TIP3 H2 3819 10.206 8.317 11.079 1.1096 1.4904 2.4391 +16143TIP3 OH2 3820 7.273 3.723 13.511 -0.0934 0.2790 -0.5301 +16143TIP3 H1 3821 7.221 3.652 13.549 1.3090 0.0300 1.0692 +16143TIP3 H2 3822 7.256 3.798 13.568 2.9983 -0.4186 1.5498 +16144TIP3 OH2 3823 8.600 8.136 12.008 -0.0183 0.5345 0.3435 +16144TIP3 H1 3824 8.693 8.158 12.017 0.8267 -2.5268 0.5916 +16144TIP3 H2 3825 8.565 8.147 12.097 1.1247 -1.8263 1.1836 +16145TIP3 OH2 3826 7.820 8.399 14.080 0.3523 0.4214 -0.3944 +16145TIP3 H1 3827 7.838 8.476 14.134 0.0483 0.6569 -0.6217 +16145TIP3 H2 3828 7.781 8.435 14.000 -1.0701 -0.0413 0.0588 +16146TIP3 OH2 3829 6.601 3.289 13.886 0.3984 -0.2789 0.4280 +16146TIP3 H1 3830 6.640 3.323 13.805 1.1271 -1.4280 0.2776 +16146TIP3 H2 3831 6.529 3.234 13.857 -0.0405 0.1788 0.6239 +16147TIP3 OH2 3832 3.187 6.209 10.367 -0.5464 0.3966 0.3271 +16147TIP3 H1 3833 3.185 6.304 10.357 -0.5530 0.6076 2.0623 +16147TIP3 H2 3834 3.251 6.180 10.301 0.2017 1.6958 0.4399 +16148TIP3 OH2 3835 2.663 5.365 9.655 0.2762 0.1327 0.8452 +16148TIP3 H1 3836 2.717 5.441 9.631 -1.1340 1.1900 0.8322 +16148TIP3 H2 3837 2.725 5.294 9.667 1.4699 0.6607 -1.5585 +16149TIP3 OH2 3838 4.493 9.111 15.809 0.2673 -0.3473 0.4749 +16149TIP3 H1 3839 4.408 9.087 15.847 1.2124 -1.4497 1.9840 +16149TIP3 H2 3840 4.471 9.174 15.740 -2.0247 -2.5909 -1.0181 +16150TIP3 OH2 3841 8.155 8.639 9.519 0.0128 -0.2560 0.0650 +16150TIP3 H1 3842 8.076 8.693 9.516 0.3203 0.1796 -0.2760 +16150TIP3 H2 3843 8.125 8.552 9.493 -0.4532 -0.2180 0.4592 +16151TIP3 OH2 3844 7.430 5.039 14.881 -0.2157 0.2667 0.5280 +16151TIP3 H1 3845 7.436 5.057 14.975 -1.1104 0.7406 0.5058 +16151TIP3 H2 3846 7.429 4.944 14.875 3.2065 0.0931 0.7480 +16152TIP3 OH2 3847 2.291 6.836 9.119 -0.2958 -0.8188 -0.0812 +16152TIP3 H1 3848 2.284 6.812 9.211 2.0987 -0.5830 0.2309 +16152TIP3 H2 3849 2.330 6.924 9.120 -1.1744 -0.3886 -1.3094 +16153TIP3 OH2 3850 6.231 10.662 10.780 0.2907 0.3469 0.0109 +16153TIP3 H1 3851 6.267 10.711 10.854 -0.9388 1.1825 0.0826 +16153TIP3 H2 3852 6.286 10.686 10.706 -0.7524 2.5428 -0.1418 +16154TIP3 OH2 3853 7.276 1.717 13.294 -0.4523 -0.1809 -0.4999 +16154TIP3 H1 3854 7.231 1.782 13.239 0.5670 0.9733 -0.0198 +16154TIP3 H2 3855 7.326 1.664 13.231 0.7069 1.1296 -0.7397 +16155TIP3 OH2 3856 1.496 5.080 10.905 -0.1829 0.3876 -0.1988 +16155TIP3 H1 3857 1.430 5.104 10.970 -1.2536 -0.9555 -0.7157 +16155TIP3 H2 3858 1.445 5.037 10.835 1.0997 0.4584 -1.2158 +16156TIP3 OH2 3859 0.214 1.623 8.689 -0.3033 0.5377 -0.4244 +16156TIP3 H1 3860 0.146 1.582 8.742 -0.7159 0.5489 -0.9363 +16156TIP3 H2 3861 0.288 1.562 8.694 -0.6286 0.1298 -0.5142 +16157TIP3 OH2 3862 11.020 7.792 14.000 0.1484 0.0107 -0.2064 +16157TIP3 H1 3863 10.971 7.710 14.004 -1.3919 0.8310 -1.3793 +16157TIP3 H2 3864 10.985 7.844 14.072 2.1975 -0.8493 1.5214 +16158TIP3 OH2 3865 4.295 2.160 12.381 -0.1795 -0.3842 0.1480 +16158TIP3 H1 3866 4.359 2.221 12.418 -0.3312 -0.1410 0.0092 +16158TIP3 H2 3867 4.343 2.112 12.314 -0.4746 0.6878 -0.8520 +16159TIP3 OH2 3868 6.318 10.942 15.566 0.0838 -0.1047 -0.7081 +16159TIP3 H1 3869 6.236 10.937 15.518 -0.2329 0.2427 -0.2127 +16159TIP3 H2 3870 6.386 10.944 15.498 -0.3447 0.2019 -1.1325 +16160TIP3 OH2 3871 8.067 3.241 11.704 0.1101 0.0299 0.5240 +16160TIP3 H1 3872 7.990 3.298 11.710 -0.3144 -0.2652 -1.4566 +16160TIP3 H2 3873 8.139 3.297 11.732 -0.8087 0.2267 2.7198 +16161TIP3 OH2 3874 5.204 11.384 15.313 -0.0848 0.0512 0.2516 +16161TIP3 H1 3875 5.219 11.427 15.229 0.1192 0.3486 0.4387 +16161TIP3 H2 3876 5.288 11.345 15.336 0.1653 0.9263 0.8533 +16162TIP3 OH2 3877 8.094 4.908 14.633 0.1442 -0.2336 0.4166 +16162TIP3 H1 3878 8.015 4.960 14.649 0.5242 0.4638 0.0941 +16162TIP3 H2 3879 8.164 4.958 14.675 0.1146 -2.0350 2.7838 +16163TIP3 OH2 3880 1.048 10.150 13.767 0.4319 0.0308 -0.4538 +16163TIP3 H1 3881 1.018 10.230 13.811 0.8458 0.1296 -0.3522 +16163TIP3 H2 3882 1.046 10.083 13.834 -1.6538 -0.4791 -0.9546 +16164TIP3 OH2 3883 4.016 4.549 9.299 -0.2116 -0.2552 -0.1466 +16164TIP3 H1 3884 4.090 4.583 9.248 0.7628 -0.0429 1.3410 +16164TIP3 H2 3885 4.057 4.513 9.378 -1.8208 1.0596 1.3404 +16165TIP3 OH2 3886 2.813 4.523 9.741 -0.0713 0.2208 -0.4757 +16165TIP3 H1 3887 2.762 4.604 9.749 -1.5741 -0.7483 0.2825 +16165TIP3 H2 3888 2.748 4.453 9.752 1.4977 -1.0793 1.1123 +16166TIP3 OH2 3889 11.060 10.034 15.248 -0.3803 -0.3557 0.5152 +16166TIP3 H1 3890 11.105 10.038 15.164 -0.6051 1.2740 0.4531 +16166TIP3 H2 3891 11.112 10.089 15.307 -1.4192 0.3058 0.8424 +16167TIP3 OH2 3892 10.608 8.718 8.648 0.5027 0.3780 -0.1131 +16167TIP3 H1 3893 10.598 8.750 8.558 -0.4922 -0.3329 -0.2831 +16167TIP3 H2 3894 10.677 8.652 8.643 0.5040 0.3968 -0.3367 +16168TIP3 OH2 3895 0.808 1.753 13.094 -0.5216 0.1390 -0.2842 +16168TIP3 H1 3896 0.880 1.701 13.129 -1.9608 -1.0015 1.1280 +16168TIP3 H2 3897 0.763 1.787 13.171 -1.1179 1.4079 -1.1506 +16169TIP3 OH2 3898 10.276 11.456 12.926 -0.2099 -0.3452 -0.0225 +16169TIP3 H1 3899 10.187 11.437 12.896 0.4110 -1.9740 -0.9693 +16169TIP3 H2 3900 10.322 11.373 12.918 1.1816 0.2576 1.2959 +16170TIP3 OH2 3901 1.177 4.956 9.300 -0.3928 -0.2390 -0.3307 +16170TIP3 H1 3902 1.108 5.020 9.316 1.2877 1.3542 0.9203 +16170TIP3 H2 3903 1.180 4.947 9.205 -1.3073 0.7931 -0.4758 +16171TIP3 OH2 3904 4.366 10.780 11.895 0.0808 -0.6047 -0.0937 +16171TIP3 H1 3905 4.348 10.868 11.927 -1.0907 -0.3440 -1.3870 +16171TIP3 H2 3906 4.440 10.790 11.836 0.1814 -0.5461 0.0433 +16172TIP3 OH2 3907 0.139 5.975 8.196 -0.6131 -0.7122 -0.2974 +16172TIP3 H1 3908 0.116 6.047 8.254 -0.3918 -0.1893 -0.8425 +16172TIP3 H2 3909 0.055 5.936 8.172 -0.7097 -0.8959 0.3159 +16173TIP3 OH2 3910 6.682 9.038 15.610 0.4273 0.2231 0.1006 +16173TIP3 H1 3911 6.680 9.133 15.601 1.3482 0.2467 0.1189 +16173TIP3 H2 3912 6.620 9.020 15.681 -1.4782 0.6034 -1.3682 +16174TIP3 OH2 3913 5.328 8.248 11.137 -0.3110 -0.5212 0.4200 +16174TIP3 H1 3914 5.235 8.268 11.126 -0.2142 -1.2526 -2.6313 +16174TIP3 H2 3915 5.373 8.332 11.121 -0.3670 -0.6398 -0.3720 +16175TIP3 OH2 3916 6.135 2.572 16.011 -0.0186 0.2991 0.3360 +16175TIP3 H1 3917 6.112 2.606 15.925 0.5929 -1.0607 -0.3932 +16175TIP3 H2 3918 6.052 2.570 16.058 -1.0389 -2.1214 -1.3829 +16176TIP3 OH2 3919 11.721 5.482 13.469 -0.6321 0.3734 -0.3980 +16176TIP3 H1 3920 11.748 5.506 13.381 1.5526 -0.9576 -0.1536 +16176TIP3 H2 3921 11.625 5.493 13.468 -0.8284 -0.7139 -3.2834 +16177TIP3 OH2 3922 4.241 0.981 15.046 -0.0686 -0.0271 0.1172 +16177TIP3 H1 3923 4.302 0.950 14.979 -1.5063 0.7959 -1.6766 +16177TIP3 H2 3924 4.155 0.956 15.013 -0.8614 0.9383 1.3766 +16178TIP3 OH2 3925 5.296 4.638 12.364 -0.4237 -0.4701 -0.8528 +16178TIP3 H1 3926 5.233 4.705 12.391 -1.8448 -2.2829 0.7233 +16178TIP3 H2 3927 5.274 4.562 12.419 1.1454 -2.2000 -2.4651 +16179TIP3 OH2 3928 5.048 8.714 10.740 0.6179 0.0574 0.0141 +16179TIP3 H1 3929 5.132 8.735 10.780 0.8808 -1.1036 0.1281 +16179TIP3 H2 3930 5.070 8.674 10.656 0.1366 0.7380 -0.4423 +16180TIP3 OH2 3931 7.400 5.155 12.494 -0.0645 -0.3194 -0.0776 +16180TIP3 H1 3932 7.469 5.220 12.490 -0.9856 0.6092 -1.4842 +16180TIP3 H2 3933 7.340 5.187 12.562 1.2405 -1.5544 1.7515 +16181TIP3 OH2 3934 9.542 11.561 12.929 0.7066 0.4063 0.0161 +16181TIP3 H1 3935 9.521 11.469 12.912 -0.5457 0.3164 1.7585 +16181TIP3 H2 3936 9.547 11.600 12.842 -1.5954 -0.7434 -0.7333 +16182TIP3 OH2 3937 3.617 9.426 14.013 -0.4650 -0.5141 0.1161 +16182TIP3 H1 3938 3.622 9.474 13.931 -1.5973 -1.9122 -0.8313 +16182TIP3 H2 3939 3.556 9.476 14.067 -1.7174 -0.8968 -0.8977 +16183TIP3 OH2 3940 7.587 11.562 7.743 0.3294 0.7388 -0.8312 +16183TIP3 H1 3941 7.607 11.624 7.674 0.9212 0.4266 -0.9451 +16183TIP3 H2 3942 7.571 11.479 7.698 0.8688 0.4974 -0.5915 +16184TIP3 OH2 3943 3.248 3.880 12.890 -0.0685 0.1754 0.0557 +16184TIP3 H1 3944 3.164 3.924 12.903 1.1854 2.3858 1.5240 +16184TIP3 H2 3945 3.237 3.794 12.930 -0.9871 1.2922 2.4197 +16185TIP3 OH2 3946 6.388 4.453 10.763 -0.3420 0.6438 -0.2587 +16185TIP3 H1 3947 6.309 4.500 10.791 -0.6284 0.6174 -1.0129 +16185TIP3 H2 3948 6.384 4.370 10.810 0.3812 1.4982 1.4143 +16186TIP3 OH2 3949 6.624 0.810 12.715 0.0138 -0.3298 0.3685 +16186TIP3 H1 3950 6.707 0.857 12.706 0.3947 -1.0347 0.1031 +16186TIP3 H2 3951 6.607 0.806 12.809 0.0035 0.2888 0.3922 +16187TIP3 OH2 3952 10.307 10.146 10.224 -0.3409 -0.1443 0.2028 +16187TIP3 H1 3953 10.221 10.169 10.259 -0.4175 -0.5044 0.2545 +16187TIP3 H2 3954 10.345 10.230 10.196 -0.2753 0.1597 1.1487 +16188TIP3 OH2 3955 5.107 3.426 9.480 0.2658 0.0753 0.1375 +16188TIP3 H1 3956 5.198 3.397 9.485 -0.4218 -2.0399 1.1697 +16188TIP3 H2 3957 5.092 3.439 9.386 1.6513 0.6061 -0.0345 +16189TIP3 OH2 3958 1.082 5.087 11.120 -0.3490 -0.4048 0.6641 +16189TIP3 H1 3959 1.012 5.151 11.134 -0.6200 -0.0549 -1.7155 +16189TIP3 H2 3960 1.150 5.111 11.182 0.4587 3.6547 -1.4224 +16190TIP3 OH2 3961 3.159 7.727 12.287 -0.2199 0.7146 -0.0265 +16190TIP3 H1 3962 3.253 7.709 12.280 -0.1648 1.2280 -0.6894 +16190TIP3 H2 3963 3.153 7.823 12.289 -0.6111 0.6943 1.8867 +16191TIP3 OH2 3964 11.472 3.674 13.034 0.3627 0.2902 -0.4635 +16191TIP3 H1 3965 11.544 3.652 13.093 -0.0260 1.9121 0.7106 +16191TIP3 H2 3966 11.416 3.732 13.086 -2.0056 -1.1922 -1.2121 +16192TIP3 OH2 3967 0.342 5.754 12.994 0.5294 0.4337 0.3271 +16192TIP3 H1 3968 0.340 5.668 13.036 -0.5355 0.1278 -0.2987 +16192TIP3 H2 3969 0.421 5.752 12.940 1.3593 0.4543 1.5063 +16193TIP3 OH2 3970 10.800 6.341 9.608 -0.0182 -0.6862 0.5640 +16193TIP3 H1 3971 10.840 6.309 9.688 -0.0084 1.9919 1.7457 +16193TIP3 H2 3972 10.856 6.415 9.581 -1.0699 -0.3566 -0.8699 +16194TIP3 OH2 3973 1.648 2.796 11.723 0.1018 -0.2644 0.4264 +16194TIP3 H1 3974 1.632 2.755 11.638 0.5057 -0.8283 0.6131 +16194TIP3 H2 3975 1.723 2.853 11.709 -1.6089 1.9396 -0.3110 +16195TIP3 OH2 3976 10.255 4.396 11.074 0.3428 0.2637 0.8275 +16195TIP3 H1 3977 10.230 4.313 11.114 0.5693 -0.7213 -1.0069 +16195TIP3 H2 3978 10.294 4.373 10.991 -0.0564 2.2348 0.0235 +16196TIP3 OH2 3979 7.966 6.371 12.909 0.6203 0.7859 -0.2617 +16196TIP3 H1 3980 8.054 6.339 12.889 0.8747 -0.2972 2.2261 +16196TIP3 H2 3981 7.912 6.291 12.916 0.6597 0.9179 3.3147 +16197TIP3 OH2 3982 7.792 3.460 8.987 -0.6929 0.3297 -0.0420 +16197TIP3 H1 3983 7.884 3.438 9.003 -0.0698 2.0875 -0.9788 +16197TIP3 H2 3984 7.748 3.375 8.985 0.8741 -0.5502 0.5952 +16198TIP3 OH2 3985 10.387 7.776 7.446 -0.1549 -0.5206 -0.0101 +16198TIP3 H1 3986 10.300 7.795 7.482 0.1498 -0.4097 0.6919 +16198TIP3 H2 3987 10.374 7.699 7.390 -1.2222 1.0800 -2.0989 +16199TIP3 OH2 3988 11.150 2.408 9.168 0.3047 0.8203 -0.1805 +16199TIP3 H1 3989 11.171 2.440 9.256 -0.3774 -0.7277 0.5900 +16199TIP3 H2 3990 11.060 2.439 9.153 0.5249 1.3285 -0.4581 +16200TIP3 OH2 3991 9.641 1.703 10.728 -0.4356 -0.0585 -0.3872 +16200TIP3 H1 3992 9.695 1.763 10.677 0.7017 -1.1638 -0.5035 +16200TIP3 H2 3993 9.676 1.709 10.817 -0.1758 -0.7048 -0.4436 +16201TIP3 OH2 3994 0.761 6.114 10.095 -0.2771 -0.0943 -0.0767 +16201TIP3 H1 3995 0.817 6.122 10.172 -2.7246 -0.3928 1.8564 +16201TIP3 H2 3996 0.696 6.049 10.119 -3.2368 2.2908 -0.9646 +16202TIP3 OH2 3997 3.267 6.257 11.398 0.1041 -0.4228 0.1136 +16202TIP3 H1 3998 3.354 6.281 11.431 0.7903 -2.8296 0.2675 +16202TIP3 H2 3999 3.264 6.293 11.310 0.4358 1.3987 0.8147 +16203TIP3 OH2 4000 9.278 8.133 10.324 -0.0913 0.3170 0.1721 +16203TIP3 H1 4001 9.349 8.090 10.371 -0.4003 -0.5763 -0.1554 +16203TIP3 H2 4002 9.279 8.092 10.238 -0.1986 1.2000 -0.2627 +16204TIP3 OH2 4003 3.294 2.003 10.708 -0.1799 0.3904 -0.0144 +16204TIP3 H1 4004 3.367 1.954 10.669 0.2982 0.1852 1.0923 +16204TIP3 H2 4005 3.254 1.941 10.769 -1.6698 0.3044 -1.0315 +16205TIP3 OH2 4006 0.816 5.781 9.430 0.1537 0.3795 0.9255 +16205TIP3 H1 4007 0.738 5.815 9.474 0.2795 0.2093 1.2906 +16205TIP3 H2 4008 0.841 5.850 9.368 -1.2548 -0.2630 -0.4189 +16206TIP3 OH2 4009 10.614 9.730 13.688 0.4245 -0.1347 0.2501 +16206TIP3 H1 4010 10.523 9.699 13.684 0.5859 -0.9808 2.1815 +16206TIP3 H2 4011 10.666 9.651 13.700 1.4748 0.3210 -1.0361 +16207TIP3 OH2 4012 2.328 8.175 15.703 0.1480 0.4440 -0.3861 +16207TIP3 H1 4013 2.357 8.184 15.613 -2.0923 -0.3701 -1.2626 +16207TIP3 H2 4014 2.313 8.265 15.733 2.1595 0.7952 -0.3294 +16208TIP3 OH2 4015 11.502 4.683 14.822 -0.1916 -0.2664 -0.1844 +16208TIP3 H1 4016 11.451 4.719 14.749 0.1852 1.2597 0.2819 +16208TIP3 H2 4017 11.561 4.753 14.848 -0.6484 -0.5811 1.9199 +16209TIP3 OH2 4018 0.847 10.620 9.726 0.2977 -0.1816 0.2048 +16209TIP3 H1 4019 0.786 10.682 9.768 0.5614 0.2103 0.0166 +16209TIP3 H2 4020 0.929 10.669 9.719 0.1785 -0.1319 -1.0519 +16210TIP3 OH2 4021 9.712 0.143 11.511 0.1778 0.1102 0.1668 +16210TIP3 H1 4022 9.681 0.114 11.426 -1.3213 0.7531 0.4605 +16210TIP3 H2 4023 9.652 0.102 11.574 0.7363 0.3250 0.8537 +16211TIP3 OH2 4024 7.427 8.720 8.581 0.1775 -0.4990 0.1572 +16211TIP3 H1 4025 7.435 8.815 8.572 -1.0359 -0.5310 -1.8584 +16211TIP3 H2 4026 7.499 8.695 8.639 -0.6426 1.8413 2.4129 +16212TIP3 OH2 4027 1.624 8.683 14.836 0.1084 -0.0216 -0.4823 +16212TIP3 H1 4028 1.596 8.685 14.745 -0.3928 2.8817 -0.3497 +16212TIP3 H2 4029 1.548 8.713 14.886 0.4475 -1.3208 0.9061 +16213TIP3 OH2 4030 10.635 1.764 13.064 -0.8550 0.1256 -0.9204 +16213TIP3 H1 4031 10.575 1.817 13.012 -1.8670 -1.0407 -0.9933 +16213TIP3 H2 4032 10.687 1.828 13.114 -1.1676 1.1928 -1.9273 +16214TIP3 OH2 4033 4.048 10.865 8.826 -0.7859 0.3361 0.1954 +16214TIP3 H1 4034 4.120 10.823 8.873 1.0913 0.8915 -2.0121 +16214TIP3 H2 4035 4.023 10.939 8.881 -1.2896 -1.1629 2.0934 +16215TIP3 OH2 4036 10.812 1.670 14.873 -0.1158 0.2557 0.2695 +16215TIP3 H1 4037 10.898 1.642 14.903 0.6612 -0.0423 -2.0686 +16215TIP3 H2 4038 10.752 1.602 14.903 0.8604 -0.8573 -0.2699 +16216TIP3 OH2 4039 4.034 5.426 14.436 -0.4122 -0.2215 0.0092 +16216TIP3 H1 4040 4.085 5.494 14.481 -0.8573 0.2509 -0.1956 +16216TIP3 H2 4041 3.950 5.467 14.418 0.2658 0.1508 -2.6869 +16217TIP3 OH2 4042 5.007 11.551 15.039 0.1042 0.7443 0.0225 +16217TIP3 H1 4043 5.084 11.604 15.022 -0.9874 1.8953 -1.5238 +16217TIP3 H2 4044 4.950 11.564 14.963 0.1617 -3.4273 -1.0098 +16218TIP3 OH2 4045 6.267 8.996 12.638 0.2147 0.3969 -0.2560 +16218TIP3 H1 4046 6.348 9.027 12.679 -0.1933 0.1800 0.7486 +16218TIP3 H2 4047 6.296 8.954 12.557 1.0507 0.8349 -0.1987 +16219TIP3 OH2 4048 8.911 3.865 10.364 -0.0261 -0.2854 -0.3708 +16219TIP3 H1 4049 8.911 3.917 10.284 -1.2717 -1.0957 -0.9334 +16219TIP3 H2 4050 8.888 3.776 10.335 1.1390 -0.9664 0.6763 +16220TIP3 OH2 4051 5.743 9.127 14.633 -0.1822 0.0376 -0.1766 +16220TIP3 H1 4052 5.691 9.070 14.690 -0.8084 0.5297 -0.2507 +16220TIP3 H2 4053 5.750 9.079 14.551 0.6888 -0.6581 0.2954 +16221TIP3 OH2 4054 4.072 6.620 15.295 -0.0545 0.5620 -0.4678 +16221TIP3 H1 4055 4.014 6.655 15.362 -1.8621 0.7066 -2.0357 +16221TIP3 H2 4056 4.045 6.529 15.284 0.0974 0.5886 -1.1192 +16222TIP3 OH2 4057 5.304 10.138 10.393 -0.3198 -0.6224 -0.3511 +16222TIP3 H1 4058 5.387 10.119 10.436 -0.5664 0.7348 0.8122 +16222TIP3 H2 4059 5.261 10.053 10.384 0.4589 -1.1372 0.5828 +16223TIP3 OH2 4060 3.752 9.106 9.792 -0.2738 0.1421 -0.8652 +16223TIP3 H1 4061 3.702 9.170 9.743 -0.4119 -0.5469 -1.6494 +16223TIP3 H2 4062 3.699 9.026 9.789 -1.5729 0.6994 2.6056 +16224TIP3 OH2 4063 1.077 11.181 8.251 0.0396 0.2039 0.0851 +16224TIP3 H1 4064 1.127 11.209 8.174 -2.6665 2.3059 -1.0925 +16224TIP3 H2 4065 1.077 11.259 8.307 -2.1874 0.4567 -0.1888 +16225TIP3 OH2 4066 6.353 5.766 10.777 0.2749 0.9396 0.3077 +16225TIP3 H1 4067 6.273 5.744 10.824 0.0669 -2.0983 -1.2007 +16225TIP3 H2 4068 6.329 5.839 10.720 -2.0048 -0.9316 -1.2911 +16226TIP3 OH2 4069 7.304 11.098 17.166 0.1142 0.2301 -0.5927 +16226TIP3 H1 4070 7.341 11.014 17.193 0.0060 0.2922 -0.2329 +16226TIP3 H2 4071 7.214 11.077 17.141 -1.5473 0.8260 3.8429 +16227TIP3 OH2 4072 0.316 3.946 8.893 0.1459 0.1273 -0.2323 +16227TIP3 H1 4073 0.401 3.944 8.849 0.2480 -0.4895 -0.0178 +16227TIP3 H2 4074 0.302 4.038 8.916 0.4891 0.3150 -0.7802 +16228TIP3 OH2 4075 5.924 7.185 9.942 0.2974 -0.2608 0.1556 +16228TIP3 H1 4076 6.013 7.217 9.954 1.6409 -2.7227 -2.1022 +16228TIP3 H2 4077 5.874 7.224 10.013 2.7817 2.5380 0.5424 +16229TIP3 OH2 4078 7.413 9.220 12.849 -0.0386 -0.4091 0.3780 +16229TIP3 H1 4079 7.394 9.139 12.802 -0.3916 -0.7829 1.1426 +16229TIP3 H2 4080 7.445 9.280 12.781 0.7734 -1.3560 -0.1050 +16230TIP3 OH2 4081 4.930 5.810 8.229 -0.0457 -0.0420 0.5664 +16230TIP3 H1 4082 4.968 5.893 8.200 0.5696 -1.0725 -1.8310 +16230TIP3 H2 4083 4.856 5.796 8.170 -2.6242 0.5952 3.4154 +16231TIP3 OH2 4084 10.099 2.467 14.186 -0.6270 0.4871 -0.4732 +16231TIP3 H1 4085 10.009 2.476 14.156 -1.1690 -1.6963 0.3269 +16231TIP3 H2 4086 10.150 2.456 14.105 -1.3847 -0.4277 -0.8368 +16232TIP3 OH2 4087 9.912 9.427 14.777 -0.2119 -0.2960 -0.1216 +16232TIP3 H1 4088 9.920 9.399 14.868 0.0482 -0.1872 -0.1081 +16232TIP3 H2 4089 9.973 9.371 14.728 1.7323 1.3964 0.1719 +16233TIP3 OH2 4090 1.642 5.473 13.156 -0.7488 -0.4951 -0.1890 +16233TIP3 H1 4091 1.549 5.462 13.135 -1.0004 0.7159 0.2123 +16233TIP3 H2 4092 1.649 5.563 13.187 0.9059 0.0856 -2.0180 +16234TIP3 OH2 4093 4.931 6.120 8.217 -0.4755 0.2128 -0.2705 +16234TIP3 H1 4094 4.965 6.171 8.143 -1.0903 1.1075 0.0485 +16234TIP3 H2 4095 4.976 6.155 8.294 0.1394 -0.6956 -0.2007 +16235TIP3 OH2 4096 10.727 10.966 11.453 -0.0183 -0.2106 -0.4146 +16235TIP3 H1 4097 10.807 10.915 11.464 0.4281 0.9182 2.3813 +16235TIP3 H2 4098 10.758 11.057 11.448 -1.0175 0.0804 -1.7195 +16236TIP3 OH2 4099 0.025 8.828 12.172 -0.2977 -0.6338 0.2305 +16236TIP3 H1 4100 -0.067 8.850 12.160 0.1152 0.3837 -1.4953 +16236TIP3 H2 4101 0.048 8.778 12.093 0.8927 0.0915 0.1018 +16237TIP3 OH2 4102 7.288 9.783 10.728 0.4802 -0.1257 -0.0227 +16237TIP3 H1 4103 7.211 9.734 10.756 -0.5302 2.1588 1.5284 +16237TIP3 H2 4104 7.290 9.860 10.785 4.0077 -0.1160 0.0764 +16238TIP3 OH2 4105 8.612 9.628 15.238 0.1219 -0.2148 -0.2417 +16238TIP3 H1 4106 8.534 9.572 15.245 -0.5247 0.8070 1.2773 +16238TIP3 H2 4107 8.616 9.653 15.146 -1.2035 -0.4968 -0.3888 +16239TIP3 OH2 4108 7.426 8.438 12.911 -0.1093 -0.2091 0.2379 +16239TIP3 H1 4109 7.376 8.473 12.837 0.6534 0.4069 0.0003 +16239TIP3 H2 4110 7.462 8.516 12.954 0.8493 -0.6447 0.2455 +16240TIP3 OH2 4111 2.541 5.472 11.737 -0.0726 0.3465 -0.3819 +16240TIP3 H1 4112 2.463 5.418 11.725 -0.1482 -0.2543 2.2855 +16240TIP3 H2 4113 2.613 5.415 11.710 -0.2039 -0.9570 1.7824 +16241TIP3 OH2 4114 10.229 2.105 7.720 -0.0334 -0.0704 0.6252 +16241TIP3 H1 4115 10.247 2.057 7.639 -1.5035 1.1924 -0.5009 +16241TIP3 H2 4116 10.135 2.120 7.719 -0.1566 -0.3679 2.8052 +16242TIP3 OH2 4117 4.189 1.063 14.648 -1.0117 0.4707 -0.2557 +16242TIP3 H1 4118 4.202 1.012 14.568 1.0385 -2.0253 1.5123 +16242TIP3 H2 4119 4.109 1.028 14.687 -3.1172 2.9907 -1.9835 +16243TIP3 OH2 4120 4.592 4.167 14.073 0.3646 -0.6552 -0.2268 +16243TIP3 H1 4121 4.534 4.184 13.999 -1.7173 0.7689 1.5895 +16243TIP3 H2 4122 4.624 4.254 14.099 0.3866 -1.0103 1.0153 +16244TIP3 OH2 4123 5.000 2.999 9.747 -0.7364 -0.2227 0.1985 +16244TIP3 H1 4124 4.990 3.068 9.681 0.5124 -1.7237 -1.6484 +16244TIP3 H2 4125 4.938 3.023 9.816 -2.4678 1.1583 -1.7180 +16245TIP3 OH2 4126 7.779 4.211 13.019 0.2763 -0.5841 0.4504 +16245TIP3 H1 4127 7.764 4.149 12.948 -0.3991 -2.6149 2.2269 +16245TIP3 H2 4128 7.874 4.218 13.026 0.3573 0.5027 -1.2822 +16246TIP3 OH2 4129 3.463 5.136 9.381 0.1285 0.5238 0.3270 +16246TIP3 H1 4130 3.525 5.100 9.318 -0.2786 -0.0065 0.2164 +16246TIP3 H2 4131 3.394 5.069 9.387 -1.0352 1.6220 -0.4360 +16247TIP3 OH2 4132 10.388 2.333 11.960 0.7791 0.5145 -0.0139 +16247TIP3 H1 4133 10.385 2.261 12.023 0.6094 0.1739 -0.4091 +16247TIP3 H2 4134 10.449 2.396 11.998 1.3804 -0.1047 0.0560 +16248TIP3 OH2 4135 5.018 8.068 13.304 0.1780 0.5207 -0.7071 +16248TIP3 H1 4136 5.030 8.116 13.386 1.3766 -1.0675 0.0999 +16248TIP3 H2 4137 5.097 8.088 13.253 1.0256 -1.0351 -0.0827 +16249TIP3 OH2 4138 0.632 5.083 10.395 -0.3707 0.5519 -0.1078 +16249TIP3 H1 4139 0.555 5.096 10.340 -0.1024 -1.3481 -1.0111 +16249TIP3 H2 4140 0.649 4.989 10.391 0.8013 0.6397 1.7158 +16250TIP3 OH2 4141 8.838 3.091 14.049 0.1447 -0.3221 0.3196 +16250TIP3 H1 4142 8.780 3.166 14.035 -1.7610 -1.6736 0.6982 +16250TIP3 H2 4143 8.908 3.125 14.105 -0.5954 1.1965 0.3663 +16251TIP3 OH2 4144 11.204 5.505 10.540 -0.2681 0.7040 -0.2160 +16251TIP3 H1 4145 11.165 5.552 10.613 0.1280 0.3600 0.2269 +16251TIP3 H2 4146 11.130 5.468 10.492 -0.4945 -0.1272 0.7394 +16252TIP3 OH2 4147 0.649 5.265 12.642 0.7650 -0.4866 -0.3024 +16252TIP3 H1 4148 0.559 5.236 12.657 0.2020 0.7110 -1.1857 +16252TIP3 H2 4149 0.681 5.212 12.569 1.2710 -1.8349 0.8482 +16253TIP3 OH2 4150 9.329 9.889 9.557 -0.2155 0.3051 -0.3972 +16253TIP3 H1 4151 9.286 9.878 9.472 0.0866 1.6655 -0.7541 +16253TIP3 H2 4152 9.336 9.984 9.568 -2.6472 0.3052 2.3742 +16254TIP3 OH2 4153 0.992 8.902 13.859 0.7804 -0.5728 -0.3716 +16254TIP3 H1 4154 0.931 8.876 13.789 1.2256 -0.3750 -0.8447 +16254TIP3 H2 4155 0.951 8.977 13.900 2.0918 1.5977 -2.7272 +16255TIP3 OH2 4156 4.002 3.909 9.582 0.3048 0.2429 0.2489 +16255TIP3 H1 4157 3.961 3.858 9.652 1.2498 -0.1165 0.5574 +16255TIP3 H2 4158 3.943 3.899 9.507 -2.0461 2.6373 1.6311 +16256TIP3 OH2 4159 6.608 7.745 13.606 0.0543 0.1820 0.0622 +16256TIP3 H1 4160 6.574 7.833 13.622 -1.8989 -0.7864 1.6706 +16256TIP3 H2 4161 6.530 7.690 13.602 1.0585 -1.2315 -3.1454 +16257TIP3 OH2 4162 4.583 8.503 13.206 -0.7582 -0.5545 0.5780 +16257TIP3 H1 4163 4.517 8.494 13.275 -0.3333 -0.8095 0.9531 +16257TIP3 H2 4164 4.662 8.533 13.252 -0.4320 -0.8670 0.2224 +16258TIP3 OH2 4165 7.599 9.943 15.580 0.7110 0.1951 -0.7018 +16258TIP3 H1 4166 7.634 9.853 15.574 0.6585 0.0344 0.8547 +16258TIP3 H2 4167 7.590 9.958 15.674 -0.5785 1.3515 -0.9861 +16259TIP3 OH2 4168 6.656 10.601 12.933 -0.0531 0.1811 -0.4835 +16259TIP3 H1 4169 6.599 10.609 13.009 -2.2870 0.9633 -2.1108 +16259TIP3 H2 4170 6.739 10.571 12.968 -0.9962 0.4518 2.2320 +16260TIP3 OH2 4171 3.090 5.222 13.187 -0.2282 0.2893 -1.0702 +16260TIP3 H1 4172 3.114 5.285 13.255 0.9522 -0.2301 -0.9787 +16260TIP3 H2 4173 3.038 5.273 13.125 0.3312 1.2586 -0.7762 +16261TIP3 OH2 4174 1.698 0.411 13.103 -0.3617 -0.2331 0.4312 +16261TIP3 H1 4175 1.769 0.466 13.070 -1.2354 -1.4072 -4.1421 +16261TIP3 H2 4176 1.647 0.469 13.159 2.2466 1.6197 1.1172 +16262TIP3 OH2 4177 5.216 3.496 12.426 0.4645 0.2810 0.1763 +16262TIP3 H1 4178 5.300 3.537 12.402 -0.0395 0.1699 -2.0103 +16262TIP3 H2 4179 5.240 3.425 12.485 1.8800 0.5056 -0.0862 +16263TIP3 OH2 4180 1.628 10.938 9.562 0.3537 -1.0423 -0.5229 +16263TIP3 H1 4181 1.569 10.973 9.629 1.5286 3.6774 -1.5409 +16263TIP3 H2 4182 1.578 10.869 9.519 -3.1495 0.4932 0.7234 +16264TIP3 OH2 4183 10.908 7.040 8.086 -0.7991 0.0430 -0.1629 +16264TIP3 H1 4184 10.978 7.093 8.047 -0.0926 0.2257 1.2910 +16264TIP3 H2 4185 10.829 7.092 8.076 -0.2738 0.9766 0.4139 +16265TIP3 OH2 4186 11.552 4.245 15.209 0.4484 0.4739 0.3151 +16265TIP3 H1 4187 11.597 4.174 15.256 0.7386 0.2678 -0.2728 +16265TIP3 H2 4188 11.466 4.209 15.190 0.1065 0.7767 1.2145 +16266TIP3 OH2 4189 4.052 0.341 16.491 0.2000 -0.3746 0.1631 +16266TIP3 H1 4190 4.036 0.317 16.400 0.5583 -0.2410 0.0626 +16266TIP3 H2 4191 4.022 0.266 16.542 0.8239 -0.8236 -0.1133 +16267TIP3 OH2 4192 6.429 4.921 8.999 -0.2450 -0.2773 -0.1518 +16267TIP3 H1 4193 6.405 5.000 9.048 -0.6034 -0.2373 -0.3840 +16267TIP3 H2 4194 6.522 4.908 9.018 -0.8254 -1.5087 2.2917 +16268TIP3 OH2 4195 3.100 0.161 9.738 0.4824 -0.1953 -0.4283 +16268TIP3 H1 4196 3.024 0.103 9.734 1.0802 -1.1112 0.9104 +16268TIP3 H2 4197 3.172 0.106 9.769 0.9532 1.3404 1.4073 +16269TIP3 OH2 4198 7.001 6.732 11.764 0.5152 0.6495 0.3682 +16269TIP3 H1 4199 7.001 6.714 11.670 0.6866 0.8146 0.3352 +16269TIP3 H2 4200 7.043 6.656 11.804 1.4683 1.0791 0.2100 +16270TIP3 OH2 4201 5.960 10.312 15.589 0.3668 -0.6603 0.4794 +16270TIP3 H1 4202 5.893 10.355 15.641 -1.5026 -3.1730 0.3320 +16270TIP3 H2 4203 6.002 10.383 15.540 -1.9638 1.0729 0.8220 +16271TIP3 OH2 4204 3.331 5.726 12.636 0.8999 0.1286 0.5867 +16271TIP3 H1 4205 3.329 5.641 12.680 0.8535 0.9415 2.2385 +16271TIP3 H2 4206 3.421 5.757 12.650 1.0322 0.1924 -0.3544 +16272TIP3 OH2 4207 3.962 9.844 15.327 0.3675 -0.0031 -0.3834 +16272TIP3 H1 4208 3.947 9.881 15.240 -1.3329 0.6373 0.1491 +16272TIP3 H2 4209 4.046 9.881 15.354 -0.5453 2.3692 -0.4918 +16273TIP3 OH2 4210 6.078 4.666 14.170 -0.1584 -0.0965 0.4395 +16273TIP3 H1 4211 6.028 4.585 14.172 -0.2527 -0.0372 2.6092 +16273TIP3 H2 4212 6.062 4.702 14.082 -1.4583 -1.5777 0.0309 +16274TIP3 OH2 4213 2.150 0.601 13.930 0.7344 0.0355 -0.4942 +16274TIP3 H1 4214 2.123 0.611 13.839 -1.4738 -0.0279 0.1136 +16274TIP3 H2 4215 2.184 0.512 13.935 -0.2046 -0.3623 -1.0099 +16275TIP3 OH2 4216 5.844 2.152 10.310 -0.4044 -0.3535 -0.4523 +16275TIP3 H1 4217 5.933 2.188 10.305 -0.3242 -0.2517 1.1603 +16275TIP3 H2 4218 5.850 2.068 10.264 0.2227 0.1951 -1.3962 +16276TIP3 OH2 4219 10.649 9.106 13.090 -0.5184 -0.2012 0.1458 +16276TIP3 H1 4220 10.663 9.030 13.033 -0.7215 -0.1839 0.0685 +16276TIP3 H2 4221 10.719 9.167 13.068 -0.0513 -0.5806 0.5732 +16277TIP3 OH2 4222 0.664 7.081 12.031 0.1631 -0.0637 0.0860 +16277TIP3 H1 4223 0.757 7.097 12.047 0.1046 0.9439 -0.4483 +16277TIP3 H2 4224 0.619 7.146 12.085 -0.2063 -0.1990 -0.0536 +16278TIP3 OH2 4225 6.432 7.521 8.201 -0.1560 0.8056 0.0870 +16278TIP3 H1 4226 6.444 7.609 8.239 1.5980 0.4862 0.3580 +16278TIP3 H2 4227 6.521 7.487 8.191 -0.8139 -1.0645 0.2528 +16279TIP3 OH2 4228 2.018 3.742 14.792 -0.2965 -0.7020 -0.4228 +16279TIP3 H1 4229 2.054 3.700 14.869 -0.4391 -1.9255 -0.9900 +16279TIP3 H2 4230 1.932 3.773 14.819 -0.6791 -1.8234 -0.2638 +16280TIP3 OH2 4231 2.043 6.745 14.419 -0.0603 0.3418 0.6304 +16280TIP3 H1 4232 2.129 6.709 14.439 0.0071 0.4762 0.5843 +16280TIP3 H2 4233 2.012 6.781 14.502 0.5731 1.6459 0.3312 +16281TIP3 OH2 4234 9.076 7.356 10.178 -0.6051 -1.1078 0.4363 +16281TIP3 H1 4235 9.033 7.285 10.132 2.4995 -2.1062 -1.2200 +16281TIP3 H2 4236 9.123 7.313 10.250 1.1674 -0.8114 -0.4840 +16282TIP3 OH2 4237 4.641 5.977 14.882 -0.0378 0.3241 -0.2231 +16282TIP3 H1 4238 4.736 5.987 14.894 0.1227 -1.6084 0.4391 +16282TIP3 H2 4239 4.630 5.970 14.788 0.9195 -2.6454 -0.2016 +16283TIP3 OH2 4240 7.374 4.033 9.561 -0.4942 0.5082 -0.5141 +16283TIP3 H1 4241 7.306 4.101 9.555 -1.4560 -0.5627 -2.6096 +16283TIP3 H2 4242 7.340 3.972 9.626 -0.7436 0.8325 -0.3315 +16284TIP3 OH2 4243 1.533 11.386 9.279 0.1157 0.0109 0.0145 +16284TIP3 H1 4244 1.494 11.348 9.358 -0.2014 0.7838 0.2484 +16284TIP3 H2 4245 1.479 11.463 9.261 1.5233 1.1429 0.3759 +16285TIP3 OH2 4246 4.274 8.603 11.437 0.5922 -0.0822 1.0101 +16285TIP3 H1 4247 4.270 8.533 11.503 0.5287 -0.7688 0.2864 +16285TIP3 H2 4248 4.195 8.592 11.385 1.3841 -0.5190 -0.1491 +16286TIP3 OH2 4249 11.143 5.210 7.860 -0.1841 -0.6127 -0.0946 +16286TIP3 H1 4250 11.154 5.306 7.861 -1.9558 -0.3625 1.5755 +16286TIP3 H2 4251 11.137 5.188 7.767 -2.3540 1.2867 -0.5017 +16287TIP3 OH2 4252 9.187 5.341 11.803 -0.2408 0.1916 -0.3694 +16287TIP3 H1 4253 9.141 5.271 11.757 -0.6806 -0.5286 1.1117 +16287TIP3 H2 4254 9.146 5.421 11.771 1.4858 -0.0036 -3.4663 +16288TIP3 OH2 4255 2.323 0.059 12.461 -0.1282 -0.2654 0.1086 +16288TIP3 H1 4256 2.336 0.120 12.534 2.4841 -0.0143 -0.4573 +16288TIP3 H2 4257 2.362 0.104 12.385 -0.6696 -1.4894 -0.9331 +16289TIP3 OH2 4258 8.269 6.744 14.539 0.1751 0.2269 -0.0688 +16289TIP3 H1 4259 8.195 6.718 14.594 0.8594 -0.2494 0.6441 +16289TIP3 H2 4260 8.269 6.682 14.467 -1.4401 1.5654 -1.2861 +16290TIP3 OH2 4261 2.519 8.809 7.247 -0.3086 -0.2350 0.7452 +16290TIP3 H1 4262 2.497 8.901 7.233 0.6618 -0.1990 -0.6955 +16290TIP3 H2 4263 2.568 8.808 7.329 2.6734 1.0769 -0.8856 +16291TIP3 OH2 4264 4.460 6.329 10.118 -0.4101 0.4182 -0.0224 +16291TIP3 H1 4265 4.510 6.388 10.174 -1.2507 0.1603 1.0406 +16291TIP3 H2 4266 4.389 6.383 10.083 -2.9105 -0.4434 3.1951 +16292TIP3 OH2 4267 1.783 7.425 11.596 0.2707 0.4218 0.2970 +16292TIP3 H1 4268 1.862 7.412 11.647 -0.4993 -0.3255 1.3516 +16292TIP3 H2 4269 1.724 7.473 11.655 -0.0207 1.0993 -0.5190 +16293TIP3 OH2 4270 0.903 6.834 13.113 0.1168 0.1394 0.1928 +16293TIP3 H1 4271 0.978 6.856 13.167 0.7617 3.6285 -1.8729 +16293TIP3 H2 4272 0.938 6.776 13.045 -0.1522 -2.0324 1.7925 +16294TIP3 OH2 4273 0.620 3.119 10.048 0.3873 -0.3057 0.5744 +16294TIP3 H1 4274 0.544 3.132 9.991 0.2127 -0.4829 0.7672 +16294TIP3 H2 4275 0.691 3.165 10.003 0.1234 0.0288 0.4899 +16295TIP3 OH2 4276 10.085 7.830 11.842 0.0038 -0.5461 0.4532 +16295TIP3 H1 4277 10.035 7.910 11.858 0.3030 -0.0245 -1.0267 +16295TIP3 H2 4278 10.067 7.774 11.917 -1.4115 0.3171 0.7813 +16296TIP3 OH2 4279 2.833 6.281 9.059 -0.1536 -0.0772 -0.8129 +16296TIP3 H1 4280 2.808 6.233 9.138 1.2906 -1.3628 -1.0805 +16296TIP3 H2 4281 2.754 6.279 9.004 -1.4047 1.4464 0.8096 +16297TIP3 OH2 4282 10.030 6.232 11.918 0.5366 0.1726 -0.0232 +16297TIP3 H1 4283 10.052 6.153 11.968 3.2655 1.5781 1.1763 +16297TIP3 H2 4284 10.071 6.218 11.832 -0.6042 -0.4568 -0.4948 +16298TIP3 OH2 4285 5.049 8.806 14.678 -0.4453 0.5173 -0.2169 +16298TIP3 H1 4286 5.073 8.715 14.696 -2.0266 -0.2601 -1.7590 +16298TIP3 H2 4287 4.953 8.804 14.675 -0.6159 2.6349 1.5898 +16299TIP3 OH2 4288 2.219 7.229 8.508 -0.1743 0.0668 0.3432 +16299TIP3 H1 4289 2.227 7.309 8.455 -1.0568 0.2264 0.4397 +16299TIP3 H2 4290 2.186 7.163 8.448 -1.9853 0.4593 0.8547 +16300TIP3 OH2 4291 0.058 5.814 10.184 0.5067 0.1091 -0.0528 +16300TIP3 H1 4292 0.005 5.891 10.162 1.2193 0.8331 0.7341 +16300TIP3 H2 4293 0.148 5.840 10.165 0.5633 -1.4373 -2.3084 +16301TIP3 OH2 4294 8.974 3.229 8.972 -0.0515 -0.4199 0.2331 +16301TIP3 H1 4295 9.032 3.154 8.978 -2.2910 -2.4061 -1.2659 +16301TIP3 H2 4296 8.924 3.228 9.054 -0.4171 -0.8811 0.0070 +16302TIP3 OH2 4297 1.491 4.484 12.211 0.1965 -0.5097 0.4924 +16302TIP3 H1 4298 1.535 4.401 12.195 -0.4842 -1.2786 2.3164 +16302TIP3 H2 4299 1.554 4.535 12.261 1.1788 0.7143 -1.8332 +16303TIP3 OH2 4300 6.081 0.780 15.492 0.1904 0.0925 0.5095 +16303TIP3 H1 4301 6.128 0.719 15.548 -0.3776 -1.2492 -0.4220 +16303TIP3 H2 4302 6.026 0.725 15.436 -1.0908 1.5024 0.2901 +16304TIP3 OH2 4303 5.094 11.240 14.524 0.2738 0.3735 -0.2155 +16304TIP3 H1 4304 5.158 11.308 14.545 0.4361 0.3255 -0.5599 +16304TIP3 H2 4305 5.013 11.288 14.506 -0.0497 0.3842 1.1619 +16305TIP3 OH2 4306 10.386 2.311 7.406 0.4315 -0.2705 0.2946 +16305TIP3 H1 4307 10.337 2.298 7.325 0.1758 1.5369 0.1200 +16305TIP3 H2 4308 10.435 2.229 7.418 -0.4807 -1.0404 -1.0059 +16306TIP3 OH2 4309 1.253 9.575 8.234 -0.1650 -0.1560 -1.0900 +16306TIP3 H1 4310 1.224 9.497 8.187 0.7477 -1.3103 0.2012 +16306TIP3 H2 4311 1.311 9.542 8.303 -1.0612 1.4992 0.5467 +16307TIP3 OH2 4312 7.694 4.328 8.785 0.4826 0.7461 0.2967 +16307TIP3 H1 4313 7.602 4.305 8.774 0.6046 0.7924 -1.0525 +16307TIP3 H2 4314 7.704 4.410 8.736 1.6976 -0.4169 -1.5487 +16308TIP3 OH2 4315 3.232 9.546 13.709 -0.0329 -0.1785 -0.1092 +16308TIP3 H1 4316 3.148 9.544 13.663 -0.3400 -0.6589 0.4521 +16308TIP3 H2 4317 3.235 9.633 13.750 0.2110 0.2217 -0.9710 +16309TIP3 OH2 4318 5.707 0.329 12.842 0.5090 0.8986 0.2912 +16309TIP3 H1 4319 5.696 0.250 12.894 -0.0351 0.3173 -0.6934 +16309TIP3 H2 4320 5.801 0.331 12.820 0.7330 1.1258 1.2362 +16310TIP3 OH2 4321 10.971 11.010 8.833 -0.0600 0.3304 -0.1299 +16310TIP3 H1 4322 10.931 10.963 8.759 1.9574 -0.3612 -0.8545 +16310TIP3 H2 4323 11.002 11.092 8.795 1.0059 -0.0384 -0.0832 +16311TIP3 OH2 4324 6.676 9.016 12.114 -0.8009 -0.4147 0.1634 +16311TIP3 H1 4325 6.731 9.071 12.058 -0.9307 -2.5185 -2.2049 +16311TIP3 H2 4326 6.603 9.074 12.139 0.0511 1.0425 -0.5839 +16312TIP3 OH2 4327 3.192 7.367 12.831 0.0283 -0.4645 -0.1035 +16312TIP3 H1 4328 3.203 7.432 12.901 -0.0449 1.8638 -2.1237 +16312TIP3 H2 4329 3.098 7.347 12.831 -0.3416 1.1362 -0.8306 +16313TIP3 OH2 4330 10.040 5.596 7.416 -0.2863 0.2943 -0.4670 +16313TIP3 H1 4331 10.132 5.620 7.411 0.1872 -1.2274 0.3810 +16313TIP3 H2 4332 10.005 5.620 7.330 1.3823 -0.9115 -1.5510 +16314TIP3 OH2 4333 4.365 7.410 9.958 -0.2650 0.4151 -0.1996 +16314TIP3 H1 4334 4.391 7.334 9.904 0.3229 0.1011 0.5116 +16314TIP3 H2 4335 4.346 7.373 10.044 1.0598 1.2107 0.4531 +16315TIP3 OH2 4336 9.154 4.206 13.909 -0.1023 0.3371 0.6730 +16315TIP3 H1 4337 9.142 4.224 13.815 1.3330 -1.4082 0.1001 +16315TIP3 H2 4338 9.083 4.145 13.930 1.0055 -1.2756 0.0214 +16316TIP3 OH2 4339 7.736 1.980 13.013 -0.3503 -0.0162 -0.0684 +16316TIP3 H1 4340 7.788 1.933 12.948 0.6316 2.0423 -0.8562 +16316TIP3 H2 4341 7.779 1.961 13.096 1.3428 1.1229 -0.6263 +16317TIP3 OH2 4342 9.580 3.669 15.162 0.1446 0.8391 0.0271 +16317TIP3 H1 4343 9.576 3.588 15.112 1.5314 0.9683 -0.3406 +16317TIP3 H2 4344 9.493 3.708 15.153 -0.1010 0.0869 -0.9611 +16318TIP3 OH2 4345 7.936 6.006 10.813 0.2669 -0.4465 0.4260 +16318TIP3 H1 4346 7.890 6.075 10.860 1.3608 1.3002 -0.9369 +16318TIP3 H2 4347 7.876 5.979 10.744 0.3138 0.0513 0.1873 +16319TIP3 OH2 4348 5.242 2.813 10.107 -0.1861 0.1098 0.4572 +16319TIP3 H1 4349 5.214 2.773 10.024 -1.2296 -2.0450 1.7722 +16319TIP3 H2 4350 5.201 2.899 10.106 2.4921 1.5898 -2.6843 +16320TIP3 OH2 4351 6.629 6.547 8.277 -0.0571 -0.4018 0.1021 +16320TIP3 H1 4352 6.612 6.635 8.244 -0.1270 -0.7956 -0.9307 +16320TIP3 H2 4353 6.550 6.498 8.258 0.0938 -0.7728 0.4151 +16321TIP3 OH2 4354 7.115 4.753 10.281 0.3419 -0.0476 0.0603 +16321TIP3 H1 4355 7.180 4.683 10.293 1.1039 0.2837 -1.8525 +16321TIP3 H2 4356 7.167 4.828 10.253 -0.7015 0.7436 0.2129 +16322TIP3 OH2 4357 2.748 3.738 11.644 0.6325 0.4923 -0.2772 +16322TIP3 H1 4358 2.674 3.778 11.597 0.6191 -1.5791 -2.1827 +16322TIP3 H2 4359 2.711 3.708 11.727 -0.2650 0.9467 -0.5051 +16323TIP3 OH2 4360 6.365 1.659 14.371 -0.2753 -0.0330 -0.6386 +16323TIP3 H1 4361 6.341 1.730 14.430 -1.4373 -1.2639 0.4264 +16323TIP3 H2 4362 6.461 1.656 14.374 -0.2712 0.6980 0.2503 +16324TIP3 OH2 4363 5.190 7.368 8.373 -0.1728 -0.3813 0.0844 +16324TIP3 H1 4364 5.247 7.434 8.412 0.1743 -0.1763 -0.7480 +16324TIP3 H2 4365 5.233 7.346 8.290 0.1635 -2.2458 0.7016 +16325TIP3 OH2 4366 11.413 5.165 9.143 0.5688 1.1988 -0.1020 +16325TIP3 H1 4367 11.415 5.069 9.135 3.0149 0.9301 2.1945 +16325TIP3 H2 4368 11.398 5.196 9.053 -1.6539 -1.2825 -0.7136 +16326TIP3 OH2 4369 5.031 5.355 13.247 -0.0476 -0.0728 0.2949 +16326TIP3 H1 4370 4.988 5.342 13.331 -0.5055 -0.8627 -0.0548 +16326TIP3 H2 4371 5.046 5.267 13.213 1.5926 0.1883 0.2639 +16327TIP3 OH2 4372 5.332 0.244 9.772 -0.3371 0.8368 0.0772 +16327TIP3 H1 4373 5.311 0.336 9.758 0.6455 0.9673 -0.7080 +16327TIP3 H2 4374 5.271 0.196 9.716 0.7995 1.1654 -1.5279 +16328TIP3 OH2 4375 0.081 1.669 12.050 -0.1271 -0.1455 -0.0264 +16328TIP3 H1 4376 0.075 1.721 11.969 1.4641 0.1581 0.0165 +16328TIP3 H2 4377 0.005 1.695 12.101 0.1894 1.5641 -0.3614 +16329TIP3 OH2 4378 9.622 8.104 11.485 -0.1897 0.1216 0.1855 +16329TIP3 H1 4379 9.647 8.108 11.393 0.9316 -1.9616 0.3502 +16329TIP3 H2 4380 9.545 8.161 11.491 -1.0944 -0.6910 -2.3219 +16330TIP3 OH2 4381 9.892 3.109 15.190 -0.1356 -0.0122 0.1369 +16330TIP3 H1 4382 9.951 3.035 15.179 0.2357 -0.0718 2.1134 +16330TIP3 H2 4383 9.848 3.092 15.273 -1.2961 1.1604 -0.2021 +16331TIP3 OH2 4384 2.342 10.165 14.727 0.3120 0.0203 0.0155 +16331TIP3 H1 4385 2.348 10.245 14.676 1.9775 0.3476 0.6390 +16331TIP3 H2 4386 2.417 10.170 14.787 1.2155 -2.5835 -0.7775 +16332TIP3 OH2 4387 1.353 7.957 15.935 -0.4887 -0.0141 0.0772 +16332TIP3 H1 4388 1.309 7.999 15.861 -1.2650 -0.8015 0.0839 +16332TIP3 H2 4389 1.368 7.867 15.906 -1.2892 -0.4811 1.0694 +16333TIP3 OH2 4390 0.605 8.024 11.949 -0.2686 0.4802 0.0213 +16333TIP3 H1 4391 0.676 7.965 11.920 0.6248 0.9164 1.2479 +16333TIP3 H2 4392 0.525 7.974 11.934 0.3601 -0.3862 -0.5481 +16334TIP3 OH2 4393 11.503 5.270 8.460 -0.5800 -0.3544 -0.1787 +16334TIP3 H1 4394 11.451 5.192 8.479 -1.7553 0.5763 0.4897 +16334TIP3 H2 4395 11.450 5.343 8.490 0.6810 0.6982 -0.4195 +16335TIP3 OH2 4396 9.748 5.981 9.623 0.2001 -0.4481 0.3605 +16335TIP3 H1 4397 9.821 5.998 9.683 -0.8060 -1.4484 1.9675 +16335TIP3 H2 4398 9.748 5.886 9.612 0.1726 -0.2993 -1.0132 +16336TIP3 OH2 4399 6.017 7.155 10.302 0.5258 0.0975 -0.0029 +16336TIP3 H1 4400 6.040 7.076 10.254 -0.5639 0.5730 -1.3647 +16336TIP3 H2 4401 5.924 7.167 10.284 -0.1471 -0.1196 2.8679 +16337TIP3 OH2 4402 8.397 3.813 12.947 -0.2298 -0.0979 0.6791 +16337TIP3 H1 4403 8.410 3.897 12.902 1.1481 -0.2600 0.7154 +16337TIP3 H2 4404 8.475 3.762 12.923 -1.6598 -1.8829 -0.4396 +16338TIP3 OH2 4405 5.608 8.098 7.833 0.0882 0.2616 -0.1997 +16338TIP3 H1 4406 5.615 8.193 7.821 -2.1796 0.7050 1.4416 +16338TIP3 H2 4407 5.516 8.079 7.815 0.0123 -1.2809 1.6081 +16339TIP3 OH2 4408 4.762 0.519 15.403 -0.5375 0.4790 -0.4204 +16339TIP3 H1 4409 4.684 0.549 15.356 -0.4226 0.4654 -0.6231 +16339TIP3 H2 4410 4.811 0.469 15.337 -0.4504 0.3294 -0.2424 +16340TIP3 OH2 4411 2.883 2.467 13.439 -0.5230 -0.1202 0.0928 +16340TIP3 H1 4412 2.795 2.505 13.432 -0.6298 -0.5017 -0.6321 +16340TIP3 H2 4413 2.942 2.541 13.422 -0.7212 -0.1508 -0.7215 +16341TIP3 OH2 4414 11.516 9.125 15.082 -0.0275 -0.4411 -0.2353 +16341TIP3 H1 4415 11.496 9.142 14.990 0.2633 -0.7607 -0.3594 +16341TIP3 H2 4416 11.561 9.204 15.111 0.0558 -0.4202 -0.4201 +16342TIP3 OH2 4417 0.632 9.239 15.372 0.1860 0.4438 -0.7029 +16342TIP3 H1 4418 0.576 9.196 15.307 0.5799 -3.1079 1.0272 +16342TIP3 H2 4419 0.720 9.206 15.352 0.7298 1.3979 0.0552 +16343TIP3 OH2 4420 11.212 7.617 13.329 0.3124 0.5023 -0.1414 +16343TIP3 H1 4421 11.119 7.636 13.329 0.2217 0.0769 0.1972 +16343TIP3 H2 4422 11.238 7.619 13.237 -0.3240 -0.7622 -0.3625 +16344TIP3 OH2 4423 4.827 5.980 9.123 0.2226 0.3384 0.2479 +16344TIP3 H1 4424 4.895 5.926 9.163 -0.9227 -1.9804 -0.7462 +16344TIP3 H2 4425 4.762 5.992 9.192 -0.2015 -0.8716 0.0920 +16345TIP3 OH2 4426 7.147 9.352 15.628 -0.2032 0.0006 0.5311 +16345TIP3 H1 4427 7.141 9.403 15.708 -0.0453 -0.2963 0.7338 +16345TIP3 H2 4428 7.203 9.404 15.570 0.3655 -0.1721 0.9167 +16346TIP3 OH2 4429 5.921 11.182 10.481 -0.0100 -0.2919 -0.2924 +16346TIP3 H1 4430 5.966 11.235 10.547 -1.0399 -1.4939 1.4639 +16346TIP3 H2 4431 5.987 11.121 10.450 0.5210 0.3643 -0.4841 +16347TIP3 OH2 4432 2.897 6.185 8.114 1.0182 1.0516 0.4220 +16347TIP3 H1 4433 2.938 6.227 8.038 0.4082 1.6398 0.4060 +16347TIP3 H2 4434 2.805 6.208 8.107 0.2442 -2.0039 -0.7025 +16348TIP3 OH2 4435 5.036 0.593 9.326 -0.1410 0.3041 -0.3690 +16348TIP3 H1 4436 5.056 0.674 9.278 0.4284 -0.5299 -1.6122 +16348TIP3 H2 4437 5.108 0.535 9.304 -0.8297 -0.7291 0.0448 +16349TIP3 OH2 4438 5.194 4.702 13.773 0.8365 -0.3334 0.6713 +16349TIP3 H1 4439 5.286 4.724 13.779 1.0366 -0.6948 -0.7642 +16349TIP3 H2 4440 5.173 4.663 13.858 2.5193 -2.0788 0.3455 +16350TIP3 OH2 4441 9.648 1.496 14.861 -0.1571 0.1184 -0.1394 +16350TIP3 H1 4442 9.729 1.538 14.832 0.1770 0.5165 1.2773 +16350TIP3 H2 4443 9.656 1.492 14.956 -1.2327 -1.0389 -0.0738 +16351TIP3 OH2 4444 8.427 5.916 11.764 0.1816 -0.1461 -0.2228 +16351TIP3 H1 4445 8.506 5.969 11.753 -0.2534 0.3167 -1.2227 +16351TIP3 H2 4446 8.443 5.866 11.844 0.8562 1.0396 0.4210 +16352TIP3 OH2 4447 0.654 9.944 13.072 -0.0363 0.2219 0.1525 +16352TIP3 H1 4448 0.614 9.990 13.146 1.4229 0.7588 0.6459 +16352TIP3 H2 4449 0.726 9.894 13.111 2.3598 2.4115 -1.1043 +16353TIP3 OH2 4450 2.988 8.181 8.591 -0.7211 0.0798 -0.5704 +16353TIP3 H1 4451 2.992 8.207 8.499 -0.9155 1.3521 -0.2385 +16353TIP3 H2 4452 3.027 8.094 8.593 0.3052 0.4732 -1.7041 +16354TIP3 OH2 4453 1.902 1.631 12.060 0.1312 -0.1707 -0.2370 +16354TIP3 H1 4454 1.989 1.594 12.070 -0.0217 -0.2275 1.1564 +16354TIP3 H2 4455 1.880 1.617 11.968 0.8707 -1.7691 -0.2106 +16355TIP3 OH2 4456 9.114 3.314 15.067 0.7113 0.2361 -0.2709 +16355TIP3 H1 4457 9.099 3.223 15.091 0.9059 0.0913 -0.6848 +16355TIP3 H2 4458 9.184 3.344 15.125 -1.3305 1.0367 1.9579 +16356TIP3 OH2 4459 7.792 7.695 8.898 0.6951 -0.2061 -0.1250 +16356TIP3 H1 4460 7.782 7.639 8.975 1.6676 -0.2707 -0.0346 +16356TIP3 H2 4461 7.863 7.755 8.920 1.4798 -0.6873 -1.2291 +16357TIP3 OH2 4462 7.320 0.702 16.429 -0.0315 -0.0684 0.0589 +16357TIP3 H1 4463 7.325 0.785 16.476 -1.0240 -0.9367 1.7921 +16357TIP3 H2 4464 7.244 0.658 16.466 -0.8721 -0.8483 -2.3919 +16358TIP3 OH2 4465 3.733 5.275 14.712 0.4584 -0.0634 -0.0581 +16358TIP3 H1 4466 3.798 5.289 14.644 2.0261 0.5399 1.4795 +16358TIP3 H2 4467 3.782 5.235 14.784 -0.9555 0.0317 0.9991 +16359TIP3 OH2 4468 10.599 2.825 13.587 0.4014 0.3481 0.3146 +16359TIP3 H1 4469 10.570 2.821 13.678 0.1119 0.2134 0.2167 +16359TIP3 H2 4470 10.572 2.741 13.550 0.5743 0.3786 0.1216 +16360TIP3 OH2 4471 3.160 8.798 12.115 -0.2368 0.4623 -0.6297 +16360TIP3 H1 4472 3.109 8.841 12.047 0.0131 0.7933 -0.6092 +16360TIP3 H2 4473 3.224 8.863 12.142 -0.3370 0.3317 -0.0706 +16361TIP3 OH2 4474 5.196 2.483 8.375 0.1814 -0.0444 -0.4696 +16361TIP3 H1 4475 5.291 2.477 8.376 0.1793 -0.1415 -1.0036 +16361TIP3 H2 4476 5.177 2.559 8.321 -0.1125 -1.5382 -2.5550 +16362TIP3 OH2 4477 5.822 10.605 12.660 -0.0082 -1.3059 -0.2745 +16362TIP3 H1 4478 5.885 10.553 12.710 -1.3280 -1.1858 1.5948 +16362TIP3 H2 4479 5.739 10.559 12.671 -0.8861 0.2976 0.0610 +16363TIP3 OH2 4480 3.108 5.828 14.874 -0.0400 -0.1121 0.7881 +16363TIP3 H1 4481 3.156 5.908 14.893 -1.8763 1.3945 -0.6380 +16363TIP3 H2 4482 3.054 5.813 14.952 -2.1873 1.9961 -0.1913 +16364TIP3 OH2 4483 4.467 8.755 15.242 0.7870 -0.5748 0.0271 +16364TIP3 H1 4484 4.504 8.768 15.329 1.0152 0.7562 -0.2376 +16364TIP3 H2 4485 4.541 8.729 15.187 0.8008 -0.6131 0.0639 +16365TIP3 OH2 4486 1.239 9.495 12.380 -0.3738 -0.2370 0.0793 +16365TIP3 H1 4487 1.211 9.414 12.336 -2.4075 -0.0657 0.9402 +16365TIP3 H2 4488 1.332 9.502 12.360 -0.4930 -1.9451 -1.3469 +16366TIP3 OH2 4489 8.159 10.481 13.745 -0.5216 0.7000 -0.4180 +16366TIP3 H1 4490 8.235 10.434 13.709 -0.3725 -0.1651 0.9628 +16366TIP3 H2 4491 8.164 10.568 13.705 1.1010 0.5963 -0.5147 +16367TIP3 OH2 4492 0.605 7.722 9.879 0.0352 -0.3354 0.1779 +16367TIP3 H1 4493 0.611 7.695 9.787 2.3190 -2.0491 0.7528 +16367TIP3 H2 4494 0.554 7.803 9.876 0.6094 0.0329 -2.6798 +16368TIP3 OH2 4495 10.645 11.444 14.146 -0.6171 0.1177 0.0000 +16368TIP3 H1 4496 10.707 11.379 14.113 -0.3259 -0.3419 1.3575 +16368TIP3 H2 4497 10.586 11.462 14.073 -1.8583 -3.0517 0.0972 +16369TIP3 OH2 4498 6.927 6.798 10.917 -0.0889 0.1888 -0.3083 +16369TIP3 H1 4499 6.832 6.783 10.913 -0.0860 0.5486 -2.9258 +16369TIP3 H2 4500 6.939 6.846 10.999 -2.2105 0.3680 -0.0354 +16370TIP3 OH2 4501 4.722 7.777 14.425 -0.2430 -0.4985 0.3636 +16370TIP3 H1 4502 4.670 7.801 14.349 -0.4339 -0.4990 0.4957 +16370TIP3 H2 4503 4.791 7.721 14.390 -0.5333 -0.7795 0.2413 +16371TIP3 OH2 4504 10.161 7.485 14.909 0.5369 0.2119 0.4276 +16371TIP3 H1 4505 10.136 7.495 14.818 0.6660 2.1699 0.5829 +16371TIP3 H2 4506 10.240 7.537 14.919 -0.1773 1.0811 1.9455 +16372TIP3 OH2 4507 8.281 5.129 14.609 0.3663 0.2513 0.5426 +16372TIP3 H1 4508 8.365 5.170 14.624 1.7267 -1.8075 -0.9214 +16372TIP3 H2 4509 8.219 5.202 14.600 2.1441 1.8387 0.6974 +16373TIP3 OH2 4510 2.714 4.633 15.136 0.0463 -0.0894 -0.6072 +16373TIP3 H1 4511 2.662 4.667 15.063 0.3724 0.2926 -0.6661 +16373TIP3 H2 4512 2.783 4.698 15.149 -0.0083 -0.1501 0.0456 +16374TIP3 OH2 4513 7.261 7.644 10.774 -0.0410 0.5641 0.4093 +16374TIP3 H1 4514 7.296 7.560 10.744 3.1235 0.8549 2.6956 +16374TIP3 H2 4515 7.230 7.626 10.863 1.0231 1.8134 1.0667 +16375TIP3 OH2 4516 1.503 9.208 13.342 -0.6920 0.1702 -0.4500 +16375TIP3 H1 4517 1.545 9.160 13.414 -0.0804 -0.4057 -1.1865 +16375TIP3 H2 4518 1.532 9.299 13.354 -0.7161 0.1131 0.1062 +16376TIP3 OH2 4519 5.054 6.921 13.019 0.1669 0.0704 -0.2379 +16376TIP3 H1 4520 4.962 6.896 13.031 0.0380 0.4512 -0.4085 +16376TIP3 H2 4521 5.102 6.838 13.024 -0.2929 -0.2698 -1.1807 +16377TIP3 OH2 4522 5.512 8.536 14.250 0.2074 -0.1127 -0.4515 +16377TIP3 H1 4523 5.483 8.457 14.203 0.6124 -0.2337 -0.5079 +16377TIP3 H2 4524 5.435 8.592 14.253 -0.5005 -1.1033 0.8331 +16378TIP3 OH2 4525 1.083 0.471 9.393 0.5625 0.2994 0.0712 +16378TIP3 H1 4526 1.154 0.449 9.334 0.2060 0.8636 -0.5898 +16378TIP3 H2 4527 1.120 0.538 9.451 0.6869 0.3004 -0.0098 +16379TIP3 OH2 4528 4.110 4.927 14.707 -0.1171 0.2836 -0.1514 +16379TIP3 H1 4529 4.116 4.894 14.797 1.9142 1.1429 0.0899 +16379TIP3 H2 4530 4.138 5.018 14.713 -0.3642 0.4779 -1.6013 +16380TIP3 OH2 4531 9.295 6.702 8.408 -0.2816 0.2976 0.6707 +16380TIP3 H1 4532 9.325 6.665 8.325 0.4427 3.1839 -0.4583 +16380TIP3 H2 4533 9.218 6.753 8.385 0.0227 1.2659 1.7359 +16381TIP3 OH2 4534 7.961 10.367 9.855 -0.5524 0.3196 -0.1109 +16381TIP3 H1 4535 8.029 10.387 9.918 0.9597 -0.2776 -1.4894 +16381TIP3 H2 4536 8.006 10.361 9.771 -2.3740 0.3787 -1.1636 +16382TIP3 OH2 4537 11.154 4.479 10.784 0.3724 -0.2204 -0.7952 +16382TIP3 H1 4538 11.190 4.405 10.834 2.3767 -0.7214 -2.8080 +16382TIP3 H2 4539 11.069 4.449 10.753 -0.3062 -0.3933 1.0956 +16383TIP3 OH2 4540 1.208 0.678 10.323 -0.6540 0.1944 -0.1647 +16383TIP3 H1 4541 1.240 0.658 10.411 0.0245 -1.9457 -0.8354 +16383TIP3 H2 4542 1.192 0.772 10.324 0.7613 0.4737 1.7855 +16384TIP3 OH2 4543 8.477 10.409 8.105 0.2994 0.4356 -0.8844 +16384TIP3 H1 4544 8.505 10.500 8.101 -0.9598 0.8091 -1.4762 +16384TIP3 H2 4545 8.452 10.396 8.197 1.6172 0.3089 -0.5143 +16385TIP3 OH2 4546 11.085 9.261 10.056 0.1646 0.6931 0.7413 +16385TIP3 H1 4547 11.141 9.198 10.012 0.8024 1.3430 0.6065 +16385TIP3 H2 4548 11.030 9.297 9.987 -1.9425 -1.4225 1.1589 +16386TIP3 OH2 4549 5.580 1.973 15.623 0.1474 0.2042 -0.8424 +16386TIP3 H1 4550 5.618 2.052 15.584 1.3444 -0.2085 -0.5662 +16386TIP3 H2 4551 5.642 1.948 15.691 0.1712 -1.3776 -1.4057 +16387TIP3 OH2 4552 2.629 5.727 11.867 -0.3104 -0.4536 0.0990 +16387TIP3 H1 4553 2.657 5.656 11.924 0.9660 -1.5322 -1.7641 +16387TIP3 H2 4554 2.591 5.684 11.791 -1.5682 0.9290 -0.1214 +16388TIP3 OH2 4555 2.314 -0.014 7.924 0.2306 0.3601 -0.2839 +16388TIP3 H1 4556 2.333 -0.009 7.830 0.8572 -0.5171 -0.2159 +16388TIP3 H2 4557 2.234 0.037 7.935 -0.1417 0.0353 -1.3875 +16389TIP3 OH2 4558 10.225 3.630 7.698 0.4766 -0.5278 0.6192 +16389TIP3 H1 4559 10.135 3.640 7.668 0.3859 -1.7584 0.4212 +16389TIP3 H2 4560 10.227 3.675 7.783 0.1913 1.1481 -0.2233 +16390TIP3 OH2 4561 4.983 3.673 11.331 0.4964 -0.0785 0.5776 +16390TIP3 H1 4562 4.903 3.726 11.327 -0.0996 -1.0297 -2.5949 +16390TIP3 H2 4563 5.053 3.733 11.305 0.0141 -0.3974 -1.6521 +16391TIP3 OH2 4564 9.304 8.859 12.828 -0.0746 0.1401 0.1696 +16391TIP3 H1 4565 9.222 8.903 12.847 -0.2799 -1.0815 2.4420 +16391TIP3 H2 4566 9.299 8.776 12.875 0.7763 -1.8575 -2.9555 +16392TIP3 OH2 4567 0.210 2.036 10.981 -0.3813 -0.2888 0.1420 +16392TIP3 H1 4568 0.233 2.031 10.888 -1.6749 -0.2374 -0.1953 +16392TIP3 H2 4569 0.288 2.073 11.023 -0.4855 1.6271 -1.2155 +16393TIP3 OH2 4570 5.400 9.877 13.582 0.3342 -0.3215 -0.3158 +16393TIP3 H1 4571 5.486 9.834 13.577 0.9901 0.8933 0.2629 +16393TIP3 H2 4572 5.402 9.942 13.511 -1.0412 -1.8377 -1.8440 +16394TIP3 OH2 4573 5.749 5.327 12.893 0.3961 -0.2186 -0.1876 +16394TIP3 H1 4574 5.818 5.295 12.834 -0.1628 -2.1236 0.1478 +16394TIP3 H2 4575 5.667 5.305 12.849 -0.0210 -0.5715 0.7461 +16395TIP3 OH2 4576 7.576 11.302 12.329 0.3627 -0.0811 -0.2438 +16395TIP3 H1 4577 7.489 11.267 12.309 -0.0661 -0.1232 1.5174 +16395TIP3 H2 4578 7.573 11.392 12.294 0.0920 -0.4943 -1.3354 +16396TIP3 OH2 4579 6.646 8.874 13.215 -0.1390 -0.0418 -0.2298 +16396TIP3 H1 4580 6.644 8.780 13.198 0.4059 -0.0570 -0.2199 +16396TIP3 H2 4581 6.738 8.894 13.231 -0.4204 0.2528 1.1198 +16397TIP3 OH2 4582 9.518 8.458 11.141 -0.0953 0.3492 -0.5418 +16397TIP3 H1 4583 9.497 8.508 11.220 1.6996 0.1986 0.0970 +16397TIP3 H2 4584 9.435 8.450 11.094 -0.7560 2.4329 0.1752 +16398TIP3 OH2 4585 5.909 4.101 12.699 0.8269 -0.1165 -0.2415 +16398TIP3 H1 4586 5.887 4.083 12.608 -0.1037 1.3878 -0.3491 +16398TIP3 H2 4587 5.838 4.157 12.730 -0.2323 -2.5187 2.1687 +16399TIP3 OH2 4588 9.015 10.372 14.976 -0.0522 0.2307 -0.1323 +16399TIP3 H1 4589 9.038 10.453 14.930 -0.8785 -0.3693 -1.6473 +16399TIP3 H2 4590 9.048 10.302 14.921 -1.1745 -0.5138 0.1020 +16400TIP3 OH2 4591 7.579 8.836 14.594 0.2009 0.0906 -0.4174 +16400TIP3 H1 4592 7.594 8.905 14.529 0.3545 -1.0040 -1.6000 +16400TIP3 H2 4593 7.662 8.830 14.642 0.6474 -0.1199 -1.1836 +16401TIP3 OH2 4594 2.926 2.761 12.422 -0.2583 0.6006 -0.1307 +16401TIP3 H1 4595 2.954 2.772 12.513 0.1575 -1.2743 0.0220 +16401TIP3 H2 4596 2.997 2.713 12.381 -0.7988 0.7148 -1.2375 +16402TIP3 OH2 4597 7.623 11.586 8.014 0.2054 -0.0911 0.3015 +16402TIP3 H1 4598 7.620 11.575 7.919 -0.9569 0.1327 0.3020 +16402TIP3 H2 4599 7.652 11.677 8.026 1.3988 -0.4427 0.1904 +16403TIP3 OH2 4600 2.113 7.172 14.654 -0.0473 -0.2295 -0.1848 +16403TIP3 H1 4601 2.199 7.144 14.622 -0.2048 -0.8032 -0.1240 +16403TIP3 H2 4602 2.127 7.190 14.747 -0.0324 -0.5270 -0.1261 +16404TIP3 OH2 4603 6.046 1.482 14.916 0.4237 0.4538 0.0663 +16404TIP3 H1 4604 6.004 1.399 14.937 0.1139 0.5221 -0.2794 +16404TIP3 H2 4605 6.037 1.491 14.821 0.1188 1.0666 0.1487 +16405TIP3 OH2 4606 10.441 9.207 15.799 -0.3224 0.3553 -0.2474 +16405TIP3 H1 4607 10.500 9.170 15.864 0.9530 2.2365 -0.2480 +16405TIP3 H2 4608 10.357 9.164 15.815 0.5987 -1.0881 0.9275 +16406TIP3 OH2 4609 10.253 3.153 12.013 0.0397 0.2029 -0.1687 +16406TIP3 H1 4610 10.191 3.150 12.086 0.4585 -0.9252 0.1564 +16406TIP3 H2 4611 10.336 3.178 12.053 0.0357 0.6608 -0.4387 +16407TIP3 OH2 4612 2.654 1.530 15.327 0.1239 0.2623 -0.2456 +16407TIP3 H1 4613 2.704 1.531 15.246 2.9753 -0.7651 1.3271 +16407TIP3 H2 4614 2.586 1.595 15.315 1.8932 1.8417 -2.5733 +16408TIP3 OH2 4615 4.437 6.355 13.308 0.1653 0.1767 -0.6811 +16408TIP3 H1 4616 4.382 6.427 13.341 0.2607 -1.0783 2.5824 +16408TIP3 H2 4617 4.376 6.295 13.266 -0.4856 0.4380 -0.1372 +16409TIP3 OH2 4618 3.119 11.230 12.586 -0.3343 0.3169 -0.3011 +16409TIP3 H1 4619 3.210 11.236 12.616 -0.5733 1.5548 0.2514 +16409TIP3 H2 4620 3.113 11.296 12.516 -1.1055 1.1505 0.5153 +16410TIP3 OH2 4621 3.496 1.793 14.194 -0.5476 -0.2560 0.1825 +16410TIP3 H1 4622 3.530 1.775 14.106 -0.6153 0.5292 -0.0117 +16410TIP3 H2 4623 3.435 1.866 14.182 0.4367 0.7523 1.0620 +16411TIP3 OH2 4624 7.231 4.518 6.942 -0.0405 0.5446 -0.2290 +16411TIP3 H1 4625 7.214 4.458 6.869 -0.7746 0.6473 -0.1433 +16411TIP3 H2 4626 7.145 4.551 6.966 -0.0126 -0.6578 1.6929 +16412TIP3 OH2 4627 5.494 8.645 11.449 0.1717 0.9117 -0.6979 +16412TIP3 H1 4628 5.528 8.656 11.360 0.5680 0.9696 -0.5403 +16412TIP3 H2 4629 5.517 8.726 11.494 -0.8544 1.2728 -0.8051 +16413TIP3 OH2 4630 7.248 1.201 8.766 0.5339 -1.5528 0.3627 +16413TIP3 H1 4631 7.255 1.240 8.854 3.1402 -3.1429 0.9606 +16413TIP3 H2 4632 7.155 1.184 8.756 -0.3069 1.5367 1.4547 +16414TIP3 OH2 4633 9.288 1.819 8.705 0.5059 0.0857 0.3386 +16414TIP3 H1 4634 9.321 1.864 8.782 0.2360 0.3221 0.3175 +16414TIP3 H2 4635 9.340 1.739 8.700 0.0544 -0.2767 1.1785 +16415TIP3 OH2 4636 1.595 6.429 9.313 -0.3236 -0.0349 -0.1109 +16415TIP3 H1 4637 1.520 6.370 9.322 -0.3737 -0.3192 -1.9594 +16415TIP3 H2 4638 1.668 6.371 9.294 -0.2658 0.4214 -1.3931 +16416TIP3 OH2 4639 10.055 1.061 10.680 0.0216 0.0184 -0.2729 +16416TIP3 H1 4640 10.149 1.078 10.670 0.1044 -1.1946 -2.1796 +16416TIP3 H2 4641 10.049 0.965 10.682 -1.2678 0.0304 -1.7300 +16417TIP3 OH2 4642 4.632 11.240 13.809 -0.0825 0.3283 0.3969 +16417TIP3 H1 4643 4.701 11.174 13.813 -0.4403 -0.1097 -0.2792 +16417TIP3 H2 4644 4.603 11.250 13.899 0.1517 -0.2562 0.5420 +16418TIP3 OH2 4645 11.535 6.570 11.444 0.5659 0.4237 0.1388 +16418TIP3 H1 4646 11.607 6.507 11.442 -1.3929 -2.0183 1.1805 +16418TIP3 H2 4647 11.519 6.585 11.538 0.5336 1.9652 -0.0907 +16419TIP3 OH2 4648 10.386 4.554 11.930 0.6218 0.1328 -0.1347 +16419TIP3 H1 4649 10.312 4.605 11.964 2.3623 2.7626 0.0141 +16419TIP3 H2 4650 10.427 4.517 12.008 -0.1981 -0.8837 -0.1716 +16420TIP3 OH2 4651 4.985 4.437 10.824 -0.0692 -0.2747 -0.4228 +16420TIP3 H1 4652 5.030 4.408 10.745 0.6111 -0.0710 -0.1188 +16420TIP3 H2 4653 5.049 4.490 10.870 -0.8948 0.7151 -0.3807 +16421TIP3 OH2 4654 2.911 6.097 10.775 0.1320 0.5623 0.1870 +16421TIP3 H1 4655 2.965 6.049 10.837 -2.1642 -2.1772 0.2518 +16421TIP3 H2 4656 2.967 6.107 10.698 2.1370 1.7717 1.6866 +16422TIP3 OH2 4657 0.821 9.781 12.343 0.5135 0.1209 -0.7502 +16422TIP3 H1 4658 0.866 9.729 12.276 1.7464 1.1856 -0.7860 +16422TIP3 H2 4659 0.861 9.754 12.425 -0.7501 -0.9218 -0.4467 +16423TIP3 OH2 4660 9.287 2.290 8.092 -0.6274 -0.4452 -0.1957 +16423TIP3 H1 4661 9.222 2.334 8.037 -1.2561 0.0454 0.9089 +16423TIP3 H2 4662 9.241 2.272 8.174 0.5938 -0.1788 0.5771 +16424TIP3 OH2 4663 7.537 2.297 15.883 -0.0868 0.3489 0.5817 +16424TIP3 H1 4664 7.574 2.218 15.844 -3.0112 -1.5236 1.2774 +16424TIP3 H2 4665 7.577 2.369 15.833 -0.0939 -1.6852 -2.6734 +16425TIP3 OH2 4666 3.834 5.355 10.306 -0.2504 0.1109 0.4078 +16425TIP3 H1 4667 3.749 5.321 10.334 -0.4216 0.2423 0.0597 +16425TIP3 H2 4668 3.815 5.444 10.275 0.3035 0.7882 1.9333 +16426TIP3 OH2 4669 10.938 8.449 16.157 0.5268 -0.0336 0.0182 +16426TIP3 H1 4670 10.931 8.542 16.138 1.7466 0.5464 2.1155 +16426TIP3 H2 4671 11.026 8.438 16.192 0.4845 -2.0321 -0.3860 +16427TIP3 OH2 4672 0.402 2.158 10.819 -0.2003 0.3542 -0.3953 +16427TIP3 H1 4673 0.494 2.136 10.807 -0.0692 0.0736 0.9364 +16427TIP3 H2 4674 0.399 2.202 10.904 -1.1791 1.1302 -0.8075 +16428TIP3 OH2 4675 5.462 1.308 10.041 0.2726 0.2582 -0.4458 +16428TIP3 H1 4676 5.461 1.283 9.949 -1.2011 2.7916 -1.2269 +16428TIP3 H2 4677 5.428 1.398 10.041 1.1704 0.6902 2.4705 +16429TIP3 OH2 4678 9.379 8.837 8.793 -0.2428 0.3030 -0.1496 +16429TIP3 H1 4679 9.460 8.811 8.749 -0.9430 -0.4976 -0.9752 +16429TIP3 H2 4680 9.399 8.825 8.886 0.2129 -1.0398 -0.3900 +16430TIP3 OH2 4681 10.621 9.607 11.603 0.3153 -0.1368 0.3513 +16430TIP3 H1 4682 10.547 9.547 11.596 0.8715 -0.8549 0.4926 +16430TIP3 H2 4683 10.649 9.600 11.694 0.6029 0.0708 0.2819 +16431TIP3 OH2 4684 2.482 8.846 14.127 -0.2029 0.0948 -0.0150 +16431TIP3 H1 4685 2.417 8.846 14.058 -2.0151 0.0491 1.6150 +16431TIP3 H2 4686 2.566 8.859 14.082 -1.3365 0.3255 -2.1445 +16432TIP3 OH2 4687 8.874 3.159 9.740 -0.2533 0.0076 0.5498 +16432TIP3 H1 4688 8.822 3.161 9.659 -0.9209 0.3749 0.9848 +16432TIP3 H2 4689 8.812 3.133 9.808 0.5213 -1.2678 0.7945 +16433TIP3 OH2 4690 4.400 9.223 14.869 0.3301 -0.3630 -0.2144 +16433TIP3 H1 4691 4.483 9.178 14.858 0.2936 -0.3735 -0.4564 +16433TIP3 H2 4692 4.339 9.155 14.900 0.0976 -0.6490 -1.2708 +16434TIP3 OH2 4693 0.211 3.517 7.928 0.7647 0.2475 -0.5020 +16434TIP3 H1 4694 0.211 3.509 7.832 0.3180 -0.3870 -0.4527 +16434TIP3 H2 4695 0.229 3.429 7.960 0.6533 0.4035 0.0042 +16435TIP3 OH2 4696 10.907 0.880 13.819 0.0167 -0.3718 0.4923 +16435TIP3 H1 4697 10.905 0.941 13.744 -1.3839 0.3790 1.0999 +16435TIP3 H2 4698 10.870 0.798 13.784 -0.0102 -0.2282 0.1805 +16436TIP3 OH2 4699 4.733 2.977 9.271 0.0624 0.1326 0.5868 +16436TIP3 H1 4700 4.712 2.883 9.269 1.6674 -0.2583 1.3201 +16436TIP3 H2 4701 4.655 3.019 9.233 -0.7416 -1.4722 0.3744 +16437TIP3 OH2 4702 3.742 7.119 14.220 0.3775 -0.2243 0.3243 +16437TIP3 H1 4703 3.832 7.129 14.251 -0.2762 1.6573 1.7793 +16437TIP3 H2 4704 3.726 7.024 14.223 2.4837 -0.6542 -0.5824 +16438TIP3 OH2 4705 11.083 7.034 7.250 0.3075 0.6387 -0.3335 +16438TIP3 H1 4706 11.048 7.013 7.163 1.5151 0.5278 -0.8105 +16438TIP3 H2 4707 11.162 7.084 7.232 1.2039 -0.3822 0.6790 +16439TIP3 OH2 4708 10.496 2.154 8.439 -0.0434 0.2165 -0.2485 +16439TIP3 H1 4709 10.494 2.218 8.511 1.4756 0.0136 0.0121 +16439TIP3 H2 4710 10.429 2.183 8.379 -1.2730 0.4761 1.1894 +16440TIP3 OH2 4711 4.815 11.526 9.820 -0.1331 -0.4111 -0.4935 +16440TIP3 H1 4712 4.799 11.520 9.726 -2.6302 -0.7199 -0.1409 +16440TIP3 H2 4713 4.774 11.447 9.856 -0.7378 0.5161 0.9638 +16441TIP3 OH2 4714 4.789 6.216 11.762 -0.4666 -0.2300 -0.3321 +16441TIP3 H1 4715 4.797 6.305 11.727 0.8306 -0.7867 -1.4844 +16441TIP3 H2 4716 4.697 6.194 11.750 -0.1726 -0.2268 -3.0342 +16442TIP3 OH2 4717 2.773 6.246 12.415 0.3945 0.1053 -0.3176 +16442TIP3 H1 4718 2.742 6.231 12.326 -0.2644 -0.4118 -0.0114 +16442TIP3 H2 4719 2.700 6.218 12.471 1.7941 -2.1951 0.4638 +16443TIP3 OH2 4720 6.257 1.811 9.440 -0.0113 -0.6945 -0.2149 +16443TIP3 H1 4721 6.175 1.761 9.447 1.2530 -2.7700 0.8946 +16443TIP3 H2 4722 6.247 1.861 9.359 -2.9230 0.2444 0.5829 +16444TIP3 OH2 4723 9.506 7.905 10.402 0.1168 0.4410 -0.0062 +16444TIP3 H1 4724 9.593 7.934 10.431 0.0608 -1.2869 2.2262 +16444TIP3 H2 4725 9.524 7.835 10.339 0.3497 0.6745 -0.1965 +16445TIP3 OH2 4726 10.688 7.550 12.025 -0.8025 -0.6592 -1.0750 +16445TIP3 H1 4727 10.609 7.496 12.031 -0.7757 -0.9780 -3.0707 +16445TIP3 H2 4728 10.749 7.499 11.973 0.0979 0.3200 -1.0303 +16446TIP3 OH2 4729 10.321 11.254 10.848 -0.0115 0.5463 -0.6590 +16446TIP3 H1 4730 10.375 11.284 10.920 -0.4094 -1.9269 0.7917 +16446TIP3 H2 4731 10.376 11.190 10.802 -1.3709 -1.6000 0.5214 +16447TIP3 OH2 4732 1.776 2.207 14.799 -0.2284 0.1661 -0.5407 +16447TIP3 H1 4733 1.804 2.130 14.749 -0.1764 -0.0986 -0.1083 +16447TIP3 H2 4734 1.716 2.253 14.740 -2.3306 -1.5641 0.1346 +16448TIP3 OH2 4735 5.053 8.724 9.206 0.0523 -0.0613 0.4116 +16448TIP3 H1 4736 5.131 8.777 9.223 -0.3321 0.5639 0.2968 +16448TIP3 H2 4737 5.017 8.760 9.124 -0.6240 -0.0096 0.7218 +16449TIP3 OH2 4738 2.758 6.238 13.307 -0.1341 -0.0832 -0.4106 +16449TIP3 H1 4739 2.666 6.230 13.330 -0.3926 -0.7197 -1.6023 +16449TIP3 H2 4740 2.783 6.151 13.278 0.5675 0.3344 -1.0867 +16450TIP3 OH2 4741 9.517 10.455 11.995 0.2755 0.2193 -0.4540 +16450TIP3 H1 4742 9.432 10.480 12.033 0.2137 1.3482 -1.2597 +16450TIP3 H2 4743 9.528 10.363 12.019 -1.0509 0.1228 -0.1049 +16451TIP3 OH2 4744 10.910 10.941 15.419 -0.0048 0.2901 0.2019 +16451TIP3 H1 4745 10.960 10.933 15.500 0.2937 1.0548 0.1005 +16451TIP3 H2 4746 10.967 10.902 15.352 0.5881 1.3928 0.0414 +16452TIP3 OH2 4747 0.028 6.712 14.348 0.0817 0.1157 0.0308 +16452TIP3 H1 4748 0.074 6.672 14.274 -1.8553 1.1145 -1.8012 +16452TIP3 H2 4749 0.026 6.644 14.415 1.8610 -0.8250 -0.7924 +16453TIP3 OH2 4750 6.415 9.567 14.863 0.1065 -0.3105 0.0800 +16453TIP3 H1 4751 6.339 9.579 14.806 -0.1829 -0.6775 0.3794 +16453TIP3 H2 4752 6.391 9.615 14.943 1.4493 2.1676 -0.8911 +16454TIP3 OH2 4753 2.212 9.209 11.732 0.3475 0.4056 0.2625 +16454TIP3 H1 4754 2.289 9.233 11.680 -0.0563 2.9710 0.7293 +16454TIP3 H2 4755 2.242 9.211 11.823 0.3644 -1.3351 0.3308 +16455TIP3 OH2 4756 6.473 1.048 11.215 0.0127 0.2753 -0.9584 +16455TIP3 H1 4757 6.404 1.007 11.163 -0.5883 0.4336 -0.2966 +16455TIP3 H2 4758 6.514 1.111 11.156 -0.7373 0.5387 -1.2079 +16456TIP3 OH2 4759 3.598 8.103 9.478 0.4498 0.0051 -0.8197 +16456TIP3 H1 4760 3.559 8.191 9.475 -0.8110 -0.5478 -1.4180 +16456TIP3 H2 4761 3.596 8.079 9.571 0.2920 0.3871 -0.7231 +16457TIP3 OH2 4762 2.402 10.347 13.272 -0.4891 0.0708 0.0853 +16457TIP3 H1 4763 2.492 10.315 13.269 -0.6737 -0.7026 1.8346 +16457TIP3 H2 4764 2.382 10.371 13.182 1.5497 0.5043 -0.2867 +16458TIP3 OH2 4765 10.179 11.115 11.315 -0.0134 0.3345 0.1090 +16458TIP3 H1 4766 10.102 11.157 11.276 0.3031 0.2750 -0.5926 +16458TIP3 H2 4767 10.181 11.147 11.406 0.3490 2.0178 -0.4614 +16459TIP3 OH2 4768 10.234 1.954 13.744 0.5424 -0.1793 -0.4194 +16459TIP3 H1 4769 10.300 2.009 13.785 1.8448 -2.0538 0.1628 +16459TIP3 H2 4770 10.224 1.990 13.656 3.4833 -0.6476 -1.0658 +16460TIP3 OH2 4771 0.161 3.129 9.725 -0.3666 -0.3376 0.7159 +16460TIP3 H1 4772 0.139 3.043 9.761 -1.3212 -0.3064 0.2435 +16460TIP3 H2 4773 0.134 3.124 9.633 -1.6368 0.8747 0.9809 +16461TIP3 OH2 4774 3.288 8.319 11.979 -0.1173 0.0041 -0.3775 +16461TIP3 H1 4775 3.226 8.390 11.998 1.7134 1.4091 0.6068 +16461TIP3 H2 4776 3.315 8.286 12.064 -0.1256 -1.1926 -0.8127 +16462TIP3 OH2 4777 3.835 1.316 8.492 0.2764 0.2864 -0.3414 +16462TIP3 H1 4778 3.899 1.345 8.557 -1.8560 1.3566 1.3817 +16462TIP3 H2 4779 3.882 1.322 8.408 3.2599 -1.5547 1.0248 +16463TIP3 OH2 4780 0.919 3.063 12.006 0.6135 -0.7093 -0.7733 +16463TIP3 H1 4781 0.958 3.073 12.093 0.8494 -2.3553 -0.6516 +16463TIP3 H2 4782 0.838 3.114 12.010 0.4474 -1.0319 0.5281 +16464TIP3 OH2 4783 10.246 8.025 8.562 -0.4850 0.3057 0.2206 +16464TIP3 H1 4784 10.191 7.948 8.576 0.3315 -0.2865 0.2351 +16464TIP3 H2 4785 10.184 8.097 8.555 -1.1944 -0.0262 2.2973 +16465TIP3 OH2 4786 8.896 3.106 15.206 0.3369 -0.4880 0.3032 +16465TIP3 H1 4787 8.961 3.170 15.238 1.6164 0.9526 -4.4139 +16465TIP3 H2 4788 8.811 3.147 15.224 1.1086 2.2825 -1.7263 +16466TIP3 OH2 4789 9.793 3.551 11.310 -0.2666 -0.4891 0.4495 +16466TIP3 H1 4790 9.841 3.468 11.305 -1.9251 -1.4480 -3.7669 +16466TIP3 H2 4791 9.859 3.618 11.291 0.5868 -1.0403 1.3353 +16467TIP3 OH2 4792 7.621 4.161 13.624 -0.3342 0.4980 -0.1774 +16467TIP3 H1 4793 7.673 4.239 13.645 2.3933 -1.2222 -0.0285 +16467TIP3 H2 4794 7.627 4.107 13.702 1.8020 -1.7959 -1.7697 +16468TIP3 OH2 4795 1.476 10.760 10.156 0.4702 -0.0157 -0.4994 +16468TIP3 H1 4796 1.483 10.740 10.063 0.5859 -1.6920 -0.1624 +16468TIP3 H2 4797 1.385 10.739 10.177 0.1062 1.4945 -0.4599 +16469TIP3 OH2 4798 9.452 10.334 12.763 0.0918 0.4329 -0.0108 +16469TIP3 H1 4799 9.532 10.291 12.794 0.4055 0.1044 -1.2020 +16469TIP3 H2 4800 9.442 10.303 12.673 1.6264 4.4965 -1.8221 +16470TIP3 OH2 4801 9.210 8.269 9.154 -0.1190 0.3683 -0.5043 +16470TIP3 H1 4802 9.161 8.279 9.235 2.6046 0.3203 1.2789 +16470TIP3 H2 4803 9.209 8.357 9.115 -2.4909 0.1193 -1.1449 +16471TIP3 OH2 4804 8.449 9.403 11.901 0.0413 -0.2147 0.0318 +16471TIP3 H1 4805 8.543 9.387 11.914 0.0594 1.0204 1.7860 +16471TIP3 H2 4806 8.431 9.480 11.954 -2.0647 -0.6303 -0.0104 +16472TIP3 OH2 4807 6.379 8.922 14.455 0.1041 -0.4404 -0.0087 +16472TIP3 H1 4808 6.303 8.952 14.405 -0.2570 -1.5415 -0.1602 +16472TIP3 H2 4809 6.453 8.972 14.420 -0.5017 0.4377 -0.0551 +16473TIP3 OH2 4810 5.108 3.887 15.724 0.3267 -0.2119 -0.3368 +16473TIP3 H1 4811 5.202 3.868 15.731 0.3152 -0.4377 -0.7945 +16473TIP3 H2 4812 5.097 3.970 15.771 1.2092 1.2362 -2.5516 +16474TIP3 OH2 4813 4.985 0.953 16.340 0.1645 0.0851 0.5270 +16474TIP3 H1 4814 5.027 0.983 16.260 -0.8854 0.2897 0.0399 +16474TIP3 H2 4815 5.004 1.022 16.404 -1.7380 1.5748 -0.4319 +16475TIP3 OH2 4816 9.596 7.458 8.410 0.5383 0.1565 0.4934 +16475TIP3 H1 4817 9.661 7.451 8.340 1.0432 -1.7442 1.1065 +16475TIP3 H2 4818 9.578 7.368 8.436 -2.4047 0.5916 0.3409 +16476TIP3 OH2 4819 0.539 6.361 11.781 0.2983 -0.1223 0.1667 +16476TIP3 H1 4820 0.585 6.355 11.865 1.0614 0.7914 -0.1643 +16476TIP3 H2 4821 0.568 6.445 11.744 -0.3656 -0.3071 -0.8132 +16477TIP3 OH2 4822 8.990 6.113 14.025 -0.1336 0.1817 -0.5909 +16477TIP3 H1 4823 9.002 6.202 14.058 1.6388 -0.4566 0.6322 +16477TIP3 H2 4824 8.999 6.057 14.102 0.3880 -1.1505 -1.5811 +16478TIP3 OH2 4825 1.428 0.482 7.953 -0.0191 0.3776 0.2320 +16478TIP3 H1 4826 1.370 0.501 7.879 0.4367 2.5356 0.3512 +16478TIP3 H2 4827 1.491 0.554 7.953 -0.4896 0.9184 3.1706 +16479TIP3 OH2 4828 8.406 5.813 12.255 -0.2290 0.2247 -0.8659 +16479TIP3 H1 4829 8.378 5.772 12.336 2.9396 0.0822 0.3093 +16479TIP3 H2 4830 8.432 5.902 12.281 0.6938 0.2249 -1.7264 +16480TIP3 OH2 4831 3.791 4.920 11.998 -0.0741 -0.2159 -0.0377 +16480TIP3 H1 4832 3.700 4.944 12.014 0.0249 0.4535 -0.4446 +16480TIP3 H2 4833 3.838 5.004 11.995 0.4061 -0.5003 -0.7167 +16481TIP3 OH2 4834 10.899 4.470 13.910 0.3707 -0.5477 -0.1549 +16481TIP3 H1 4835 10.846 4.469 13.989 1.0085 -0.6503 0.2723 +16481TIP3 H2 4836 10.837 4.447 13.840 -0.1488 -0.6593 0.3346 +16482TIP3 OH2 4837 7.067 6.430 10.991 0.1040 -0.0980 -0.5874 +16482TIP3 H1 4838 7.123 6.447 11.067 -1.2496 -0.1269 0.4693 +16482TIP3 H2 4839 7.110 6.474 10.918 0.7691 1.0447 0.4726 +16483TIP3 OH2 4840 5.620 0.549 15.112 -0.0690 -0.0678 0.5857 +16483TIP3 H1 4841 5.601 0.559 15.206 0.9653 1.4971 0.6707 +16483TIP3 H2 4842 5.715 0.541 15.108 0.0022 1.0862 -0.3928 +16484TIP3 OH2 4843 1.924 7.589 8.635 0.4765 -0.1421 -0.1942 +16484TIP3 H1 4844 1.834 7.616 8.620 0.6371 2.1440 2.3161 +16484TIP3 H2 4845 1.919 7.493 8.641 -1.5784 -0.1441 -1.0298 +16485TIP3 OH2 4846 8.663 4.271 9.172 -0.6219 0.2691 0.1634 +16485TIP3 H1 4847 8.665 4.238 9.082 0.8981 -0.4740 0.4494 +16485TIP3 H2 4848 8.744 4.321 9.181 -1.9384 2.5131 0.3721 +16486TIP3 OH2 4849 9.690 3.822 14.893 -0.0834 0.2534 0.1891 +16486TIP3 H1 4850 9.778 3.851 14.915 -0.1339 -0.8726 2.1323 +16486TIP3 H2 4851 9.639 3.839 14.973 -1.3929 -0.0099 -0.5653 +16487TIP3 OH2 4852 0.564 10.633 12.529 0.1992 -0.0945 -0.6385 +16487TIP3 H1 4853 0.524 10.612 12.613 -1.6343 -2.1186 -1.8764 +16487TIP3 H2 4854 0.539 10.724 12.512 -0.2356 0.0224 0.5447 +16488TIP3 OH2 4855 11.278 8.350 14.375 -0.0424 -0.1239 0.0507 +16488TIP3 H1 4856 11.309 8.284 14.313 -1.3368 -0.1696 -0.5745 +16488TIP3 H2 4857 11.357 8.396 14.403 0.6744 -0.7754 -0.8577 +16489TIP3 OH2 4858 8.459 11.180 11.460 0.1187 -0.3795 0.5268 +16489TIP3 H1 4859 8.406 11.123 11.404 1.5001 -0.4305 -0.7860 +16489TIP3 H2 4860 8.478 11.126 11.537 -0.7572 -0.7541 0.4923 +16490TIP3 OH2 4861 5.744 10.651 15.260 -0.0054 0.2280 0.1664 +16490TIP3 H1 4862 5.693 10.599 15.322 0.8177 -0.1461 0.5468 +16490TIP3 H2 4863 5.816 10.687 15.312 -0.9067 2.3028 0.0649 +16491TIP3 OH2 4864 1.405 2.005 8.306 0.3331 0.3773 0.2351 +16491TIP3 H1 4865 1.352 1.970 8.234 1.2425 1.2292 -0.9002 +16491TIP3 H2 4866 1.464 1.934 8.330 -0.4214 -0.1311 0.5977 +16492TIP3 OH2 4867 0.238 9.833 11.489 0.0123 0.3171 0.1278 +16492TIP3 H1 4868 0.215 9.882 11.411 0.6244 1.3174 0.5591 +16492TIP3 H2 4869 0.301 9.888 11.535 -0.0620 -0.4088 1.1506 +16493TIP3 OH2 4870 9.688 3.590 10.081 0.1987 -0.3791 0.3819 +16493TIP3 H1 4871 9.764 3.537 10.059 -0.4591 -1.3938 0.5040 +16493TIP3 H2 4872 9.639 3.597 9.999 0.8687 1.0845 0.0552 +16494TIP3 OH2 4873 10.384 8.382 10.783 -0.6135 0.0433 0.2045 +16494TIP3 H1 4874 10.434 8.454 10.746 0.2385 1.0113 2.9661 +16494TIP3 H2 4875 10.400 8.309 10.723 0.2239 1.5762 -1.5400 +16495TIP3 OH2 4876 6.234 10.414 8.260 -0.1928 0.3270 0.0200 +16495TIP3 H1 4877 6.249 10.500 8.220 -0.1789 0.6603 0.7157 +16495TIP3 H2 4878 6.139 10.407 8.266 -0.2057 0.1112 -0.4113 +16496TIP3 OH2 4879 4.493 6.040 14.265 0.6598 0.1074 0.0903 +16496TIP3 H1 4880 4.445 6.113 14.226 0.0908 1.2101 2.6302 +16496TIP3 H2 4881 4.552 6.081 14.329 1.7711 -1.5472 0.1949 +16497TIP3 OH2 4882 10.964 0.752 9.207 -0.4257 -0.6966 -0.2912 +16497TIP3 H1 4883 10.893 0.805 9.171 -0.1240 -0.1848 -0.1475 +16497TIP3 H2 4884 10.923 0.700 9.276 -0.4319 0.5760 0.7095 +16498TIP3 OH2 4885 11.604 2.925 15.296 -0.0916 -0.2507 -0.1134 +16498TIP3 H1 4886 11.608 2.921 15.391 0.2799 1.3738 -0.0315 +16498TIP3 H2 4887 11.518 2.963 15.277 1.8785 5.0274 -0.0813 +16499TIP3 OH2 4888 3.343 0.682 10.843 -0.8416 0.2781 -0.2639 +16499TIP3 H1 4889 3.357 0.777 10.843 -0.3750 0.2304 -1.6564 +16499TIP3 H2 4890 3.347 0.657 10.751 -1.5909 -1.0138 0.0234 +16500TIP3 OH2 4891 11.535 6.600 15.393 -0.0756 0.5002 -0.4642 +16500TIP3 H1 4892 11.625 6.566 15.395 0.0815 0.9175 0.6062 +16500TIP3 H2 4893 11.505 6.592 15.484 -2.1570 -2.2455 -1.2637 +16501TIP3 OH2 4894 8.234 3.150 9.427 0.2308 -0.1673 -0.1422 +16501TIP3 H1 4895 8.167 3.219 9.432 -0.2739 -0.6812 0.3930 +16501TIP3 H2 4896 8.220 3.109 9.342 1.1474 0.9868 -0.8742 +16502TIP3 OH2 4897 8.384 1.995 11.169 -0.0823 0.2539 -0.2308 +16502TIP3 H1 4898 8.449 2.050 11.126 1.5395 -1.8092 -0.6067 +16502TIP3 H2 4899 8.369 1.924 11.106 -1.6152 -0.0824 0.4842 +16503TIP3 OH2 4900 1.711 9.115 7.880 -0.1114 0.2134 0.1958 +16503TIP3 H1 4901 1.771 9.072 7.940 1.9210 3.5880 0.8501 +16503TIP3 H2 4902 1.719 9.065 7.799 -1.5008 -3.3100 2.0448 +16504TIP3 OH2 4903 4.020 8.715 10.479 0.1593 0.0418 -1.0501 +16504TIP3 H1 4904 4.003 8.808 10.466 1.8414 0.4920 -0.3250 +16504TIP3 H2 4905 4.052 8.709 10.569 1.4971 -0.9866 -1.5547 +16505TIP3 OH2 4906 5.749 8.438 12.658 -0.6918 0.3161 -0.2647 +16505TIP3 H1 4907 5.828 8.440 12.712 -0.8505 -1.0399 0.0483 +16505TIP3 H2 4908 5.752 8.353 12.614 -1.7502 0.4357 -0.5970 +16506TIP3 OH2 4909 6.240 2.577 8.601 -0.0246 0.0569 0.0664 +16506TIP3 H1 4910 6.189 2.567 8.521 -0.4799 1.4280 0.1598 +16506TIP3 H2 4911 6.285 2.661 8.591 -1.9911 1.4969 2.2277 +16507TIP3 OH2 4912 7.955 6.608 9.877 -0.8451 0.2455 -0.3073 +16507TIP3 H1 4913 7.958 6.676 9.945 0.3960 -0.1173 0.0164 +16507TIP3 H2 4914 7.895 6.644 9.811 -1.5371 0.9025 0.6385 +16508TIP3 OH2 4915 6.057 7.355 14.867 0.2624 -0.1388 -0.2521 +16508TIP3 H1 4916 6.060 7.343 14.772 -0.7074 2.8353 -0.7745 +16508TIP3 H2 4917 6.114 7.430 14.883 0.3265 -0.5284 1.5280 +16509TIP3 OH2 4918 10.229 5.374 15.229 0.1622 -0.0708 -0.2065 +16509TIP3 H1 4919 10.140 5.406 15.238 0.9050 2.3302 -0.6697 +16509TIP3 H2 4920 10.240 5.358 15.135 0.1432 -0.6505 -0.1148 +16510TIP3 OH2 4921 3.004 5.528 10.100 0.1265 -0.2108 -0.9066 +16510TIP3 H1 4922 3.015 5.463 10.031 -0.1158 -0.3611 -0.8071 +16510TIP3 H2 4923 2.984 5.609 10.055 2.8615 0.4134 -1.2040 +16511TIP3 OH2 4924 5.444 11.182 12.678 0.4474 -0.6174 0.1359 +16511TIP3 H1 4925 5.423 11.163 12.769 1.2918 -0.0986 0.4549 +16511TIP3 H2 4926 5.373 11.240 12.649 0.5741 -0.1641 0.7049 +16512TIP3 OH2 4927 1.997 8.330 14.745 -0.1084 -0.0382 -0.4734 +16512TIP3 H1 4928 1.909 8.365 14.730 0.0953 0.4877 -0.4729 +16512TIP3 H2 4929 2.003 8.253 14.688 -0.6407 -0.1972 -0.3144 +16513TIP3 OH2 4930 3.497 8.539 13.033 -0.0798 -0.6788 -0.0423 +16513TIP3 H1 4931 3.482 8.576 13.120 2.1467 -0.2452 0.2277 +16513TIP3 H2 4932 3.592 8.527 13.028 -0.4159 -3.5835 -1.2879 +16514TIP3 OH2 4933 4.706 10.662 13.194 0.5210 -0.1864 0.4606 +16514TIP3 H1 4934 4.624 10.696 13.158 1.5555 1.9392 -0.0505 +16514TIP3 H2 4935 4.753 10.740 13.223 1.9861 -1.4395 1.5668 +16515TIP3 OH2 4936 5.404 4.291 8.793 -0.5771 -0.4825 0.3128 +16515TIP3 H1 4937 5.452 4.357 8.744 1.2965 -0.1832 2.4087 +16515TIP3 H2 4938 5.336 4.340 8.839 0.1347 -0.1592 1.0324 +16516TIP3 OH2 4939 4.416 10.987 15.375 0.0232 0.1916 0.3804 +16516TIP3 H1 4940 4.471 10.944 15.309 -0.0047 1.1361 -0.2817 +16516TIP3 H2 4941 4.361 11.047 15.324 -1.4536 -0.5407 1.0542 +16517TIP3 OH2 4942 0.330 2.840 10.730 0.1427 -0.4660 0.1635 +16517TIP3 H1 4943 0.322 2.894 10.809 1.7342 -0.4969 0.3694 +16517TIP3 H2 4944 0.394 2.887 10.676 0.7888 -1.6307 -0.0997 +16518TIP3 OH2 4945 10.989 4.480 8.384 -0.2625 -0.4365 -0.2159 +16518TIP3 H1 4946 11.029 4.413 8.440 0.1900 0.9633 1.2242 +16518TIP3 H2 4947 11.064 4.525 8.344 -0.4709 0.3551 0.2598 +16519TIP3 OH2 4948 8.801 0.388 11.581 0.4470 -0.0320 -0.1377 +16519TIP3 H1 4949 8.804 0.477 11.615 0.1295 -0.2144 0.3803 +16519TIP3 H2 4950 8.780 0.399 11.488 1.8654 0.4908 -0.4222 +16520TIP3 OH2 4951 7.257 1.477 14.599 -0.3351 -0.2720 0.1372 +16520TIP3 H1 4952 7.267 1.432 14.683 -2.1396 -0.3683 0.3376 +16520TIP3 H2 4953 7.282 1.411 14.534 -0.7785 -0.8335 0.5255 +16521TIP3 OH2 4954 1.798 4.132 14.282 0.2603 0.0987 -0.2836 +16521TIP3 H1 4955 1.823 4.182 14.204 -0.6301 0.5609 -0.2918 +16521TIP3 H2 4956 1.738 4.190 14.328 -1.9049 -1.4552 -0.9753 +16522TIP3 OH2 4957 3.332 4.381 9.087 0.5413 -0.3233 -0.2327 +16522TIP3 H1 4958 3.315 4.314 9.021 1.6289 -0.2254 -0.6301 +16522TIP3 H2 4959 3.424 4.406 9.074 0.3676 0.7292 0.3765 +16523TIP3 OH2 4960 4.033 6.704 8.518 -0.1212 0.2980 0.1666 +16523TIP3 H1 4961 3.955 6.653 8.495 -0.9086 0.2652 2.5500 +16523TIP3 H2 4962 3.997 6.787 8.550 0.7649 0.1472 1.6404 +16524TIP3 OH2 4963 8.370 0.676 15.966 -0.2217 -0.1362 0.4364 +16524TIP3 H1 4964 8.406 0.739 15.904 -1.2090 0.1924 0.1651 +16524TIP3 H2 4965 8.338 0.730 16.039 0.2452 -0.4519 0.8771 +16525TIP3 OH2 4966 5.833 9.971 7.069 0.2485 -0.3792 0.3122 +16525TIP3 H1 4967 5.820 10.057 7.031 -0.3905 -0.5731 0.0809 +16525TIP3 H2 4968 5.813 9.982 7.162 -1.3145 -0.5978 0.0225 +16526TIP3 OH2 4969 11.209 6.004 11.629 0.0958 -0.0580 0.3190 +16526TIP3 H1 4970 11.147 5.972 11.564 0.2077 -0.2822 0.3220 +16526TIP3 H2 4971 11.174 5.974 11.713 0.6553 -0.9352 0.2578 +16527TIP3 OH2 4972 8.881 9.328 8.533 0.6162 -0.0370 -0.1697 +16527TIP3 H1 4973 8.796 9.364 8.506 1.1079 0.4531 -1.1155 +16527TIP3 H2 4974 8.934 9.406 8.553 0.6686 -0.3534 1.0115 +16528TIP3 OH2 4975 7.298 7.729 11.485 -0.1333 -0.7169 -0.1527 +16528TIP3 H1 4976 7.294 7.634 11.483 0.5899 -0.7817 0.8506 +16528TIP3 H2 4977 7.381 7.751 11.443 1.3689 -0.7402 2.5597 +16529TIP3 OH2 4978 1.700 6.302 13.207 -0.1793 -0.4650 -0.4642 +16529TIP3 H1 4979 1.718 6.329 13.117 -0.1952 1.4554 0.0738 +16529TIP3 H2 4980 1.781 6.320 13.255 -0.7800 0.3377 0.2821 +16530TIP3 OH2 4981 3.514 9.235 11.285 -0.3616 0.0047 -0.0841 +16530TIP3 H1 4982 3.510 9.279 11.370 0.0767 -0.9462 0.4531 +16530TIP3 H2 4983 3.481 9.299 11.223 1.9345 1.7716 0.3878 +16531TIP3 OH2 4984 5.596 3.111 14.202 -0.5122 0.3302 -0.1879 +16531TIP3 H1 4985 5.658 3.070 14.263 1.2425 -0.5307 -2.4152 +16531TIP3 H2 4986 5.538 3.040 14.176 -1.3473 0.7297 0.5280 +16532TIP3 OH2 4987 4.935 9.235 15.523 0.3521 -0.1943 0.2877 +16532TIP3 H1 4988 5.028 9.254 15.509 0.1630 -0.6285 -2.0566 +16532TIP3 H2 4989 4.934 9.156 15.577 1.2886 0.5180 1.3962 +16533TIP3 OH2 4990 2.465 1.497 14.544 0.2048 -0.8150 -0.5282 +16533TIP3 H1 4991 2.370 1.492 14.553 0.3677 -2.0579 0.8328 +16533TIP3 H2 4992 2.485 1.438 14.471 -0.0770 -0.3859 -0.9555 +16534TIP3 OH2 4993 0.558 7.584 11.950 0.4560 0.4207 -0.0560 +16534TIP3 H1 4994 0.569 7.543 12.036 0.7740 -0.8921 -0.6983 +16534TIP3 H2 4995 0.481 7.541 11.912 0.8359 0.3514 -0.7673 +16535TIP3 OH2 4996 7.394 4.167 10.700 0.1043 0.0006 -0.4313 +16535TIP3 H1 4997 7.344 4.106 10.754 0.4652 -0.4249 -0.5709 +16535TIP3 H2 4998 7.331 4.199 10.635 -0.2841 0.3697 0.1049 +16536TIP3 OH2 4999 10.693 2.690 14.022 -0.8848 -0.1285 0.0158 +16536TIP3 H1 5000 10.631 2.617 14.028 -0.8806 -0.3274 -1.7762 +16536TIP3 H2 5001 10.766 2.655 13.971 -0.6580 0.9860 -0.4512 +16537TIP3 OH2 5002 9.030 8.092 8.572 -0.0022 -0.7033 0.3060 +16537TIP3 H1 5003 9.010 8.010 8.617 -0.6904 0.3467 1.9938 +16537TIP3 H2 5004 8.976 8.088 8.492 -0.9396 -1.3775 0.9461 +16538TIP3 OH2 5005 0.879 3.997 8.847 -0.1413 -0.5129 0.0563 +16538TIP3 H1 5006 0.893 3.921 8.903 1.5065 0.1452 0.5767 +16538TIP3 H2 5007 0.821 4.054 8.898 0.1277 -0.5862 0.4440 +16539TIP3 OH2 5008 8.788 11.014 12.947 0.3411 0.7116 -0.1003 +16539TIP3 H1 5009 8.699 10.994 12.919 -0.3587 1.3139 1.5816 +16539TIP3 H2 5010 8.793 11.109 12.944 1.0957 0.6627 -0.6320 +16540TIP3 OH2 5011 11.559 6.356 13.524 -0.0694 0.6379 -0.2271 +16540TIP3 H1 5012 11.641 6.405 13.513 -0.1856 1.3110 1.5314 +16540TIP3 H2 5013 11.582 6.283 13.582 0.0873 -1.4725 -2.7800 +16541TIP3 OH2 5014 1.175 0.839 8.823 -0.2105 -0.0565 -0.9209 +16541TIP3 H1 5015 1.247 0.873 8.876 -1.7537 -0.5291 1.6838 +16541TIP3 H2 5016 1.216 0.781 8.760 1.9173 1.9565 -1.5295 +16542TIP3 OH2 5017 7.316 0.749 16.815 0.4919 0.3874 -0.3645 +16542TIP3 H1 5018 7.374 0.777 16.886 0.8296 0.8347 -0.8067 +16542TIP3 H2 5019 7.237 0.802 16.826 -0.8227 -1.8471 1.6307 +16543TIP3 OH2 5020 7.908 2.331 9.359 0.1165 -0.4188 -0.7279 +16543TIP3 H1 5021 7.882 2.256 9.412 -0.4850 -0.9748 -1.7765 +16543TIP3 H2 5022 7.997 2.311 9.330 0.7367 0.2182 0.6038 +16544TIP3 OH2 5023 2.741 0.228 8.963 -1.1351 0.1856 0.1777 +16544TIP3 H1 5024 2.698 0.244 8.879 0.3851 0.5286 -0.5706 +16544TIP3 H2 5025 2.714 0.301 9.019 -1.1847 0.6148 -0.4083 +16545TIP3 OH2 5026 8.031 11.060 18.746 -0.4337 0.0193 0.4729 +16545TIP3 H1 5027 8.103 11.019 18.794 -1.7026 -0.8282 1.7432 +16545TIP3 H2 5028 8.008 10.996 18.678 0.9049 0.9113 -0.8537 +16546TIP3 OH2 5029 8.139 9.848 10.517 -0.3994 -0.0966 0.2531 +16546TIP3 H1 5030 8.200 9.853 10.590 -0.0269 -1.4435 0.0631 +16546TIP3 H2 5031 8.194 9.858 10.439 -0.6724 0.4309 0.1212 +16547TIP3 OH2 5032 6.906 6.755 8.842 -0.3090 0.8280 -0.3332 +16547TIP3 H1 5033 6.876 6.721 8.927 -0.5041 1.0597 -0.3083 +16547TIP3 H2 5034 6.859 6.702 8.777 -0.2462 0.7277 -0.2973 +16548TIP3 OH2 5035 7.726 9.305 9.269 -0.1622 -0.0084 0.7012 +16548TIP3 H1 5036 7.709 9.389 9.310 -0.1237 0.5627 -0.4296 +16548TIP3 H2 5037 7.821 9.303 9.255 -0.2934 0.2532 -0.2935 +16549TIP3 OH2 5038 11.348 8.717 13.504 -0.0583 0.8689 -0.2114 +16549TIP3 H1 5039 11.356 8.813 13.508 -1.0416 1.0259 -1.4806 +16549TIP3 H2 5040 11.281 8.696 13.568 0.6657 0.9372 0.5910 +16550TIP3 OH2 5041 0.098 9.980 14.853 -0.5054 0.2161 -0.6789 +16550TIP3 H1 5042 0.135 10.015 14.934 -0.2610 0.1438 -0.7594 +16550TIP3 H2 5043 0.004 9.971 14.871 -0.2590 -1.1413 0.0896 +16551TIP3 OH2 5044 7.472 10.167 12.132 -0.0510 0.5044 0.0918 +16551TIP3 H1 5045 7.541 10.202 12.076 -0.8484 1.6450 -0.1958 +16551TIP3 H2 5046 7.391 10.204 12.098 -0.9710 -1.7325 -0.3063 +16552TIP3 OH2 5047 6.846 8.137 9.837 0.0096 -0.0006 0.1628 +16552TIP3 H1 5048 6.861 8.232 9.840 -1.5657 0.2529 1.0099 +16552TIP3 H2 5049 6.862 8.113 9.745 1.2578 0.9127 0.1102 +16553TIP3 OH2 5050 0.999 10.771 7.391 0.1802 -0.4837 -0.5527 +16553TIP3 H1 5051 1.014 10.821 7.311 -1.1953 0.7940 -0.0537 +16553TIP3 H2 5052 1.059 10.810 7.455 -0.8236 0.5034 -0.1898 +16554TIP3 OH2 5053 9.316 5.686 15.044 -0.3417 -0.3328 -0.1643 +16554TIP3 H1 5054 9.370 5.726 14.975 -1.1215 2.1591 0.5671 +16554TIP3 H2 5055 9.311 5.754 15.112 -1.3506 -1.9238 1.4205 +16555TIP3 OH2 5056 10.588 9.559 15.502 0.3098 -0.3868 0.1777 +16555TIP3 H1 5057 10.516 9.569 15.564 -1.5977 2.3295 -2.1609 +16555TIP3 H2 5058 10.657 9.617 15.535 -1.1500 1.9929 -0.6491 +16556TIP3 OH2 5059 6.412 2.452 12.646 0.0283 0.1381 -0.0183 +16556TIP3 H1 5060 6.482 2.386 12.640 -0.7798 -0.7319 0.0025 +16556TIP3 H2 5061 6.451 2.524 12.697 1.7403 0.7637 -2.0452 +16557TIP3 OH2 5062 11.182 10.762 14.997 -0.3202 -0.0056 0.0734 +16557TIP3 H1 5063 11.166 10.813 14.917 -1.5061 -0.8268 -0.2437 +16557TIP3 H2 5064 11.096 10.727 15.019 0.5688 -2.4360 -0.1111 +16558TIP3 OH2 5065 1.719 6.294 12.559 -0.0715 0.1834 0.2416 +16558TIP3 H1 5066 1.809 6.262 12.552 0.4815 1.7353 -0.2060 +16558TIP3 H2 5067 1.681 6.278 12.472 -1.3679 -3.4678 1.3038 +16559TIP3 OH2 5068 2.796 2.885 15.471 -0.8616 0.5018 -0.2003 +16559TIP3 H1 5069 2.881 2.850 15.498 -1.5543 0.9436 2.9685 +16559TIP3 H2 5070 2.815 2.974 15.441 -0.4085 1.8827 3.6450 +16560TIP3 OH2 5071 7.417 7.010 11.411 0.6027 -0.0621 -0.1178 +16560TIP3 H1 5072 7.345 6.947 11.399 -0.0465 0.8569 -1.2560 +16560TIP3 H2 5073 7.494 6.965 11.375 0.2998 -0.4910 -0.2376 +16561TIP3 OH2 5074 11.368 1.605 11.688 0.0216 0.0407 -0.2232 +16561TIP3 H1 5075 11.403 1.517 11.701 0.6120 0.3503 0.3055 +16561TIP3 H2 5076 11.344 1.608 11.595 -0.3900 -0.8142 -0.1521 +16562TIP3 OH2 5077 0.320 5.169 13.195 -0.0713 -0.1850 0.6884 +16562TIP3 H1 5078 0.372 5.138 13.269 0.0883 -2.9342 -0.4421 +16562TIP3 H2 5079 0.229 5.160 13.223 -0.0002 0.0028 0.9806 +16563TIP3 OH2 5080 4.320 0.776 15.927 1.1451 0.7654 -0.4819 +16563TIP3 H1 5081 4.349 0.843 15.989 1.7943 -0.9056 1.1006 +16563TIP3 H2 5082 4.395 0.717 15.918 -0.6767 -2.1654 1.5930 +16564TIP3 OH2 5083 0.769 0.374 8.986 -0.0955 0.2027 -0.2751 +16564TIP3 H1 5084 0.742 0.328 9.065 1.2058 1.5027 1.0007 +16564TIP3 H2 5085 0.834 0.438 9.016 0.4725 0.7260 -2.4084 +16565TIP3 OH2 5086 1.737 8.835 10.192 -0.1164 0.4885 0.2799 +16565TIP3 H1 5087 1.744 8.771 10.121 1.8050 1.9410 -0.9536 +16565TIP3 H2 5088 1.808 8.811 10.252 1.2145 1.9087 -0.6520 +16566TIP3 OH2 5089 10.441 8.075 12.443 0.0738 -0.1561 -0.0088 +16566TIP3 H1 5090 10.484 8.155 12.413 0.5680 -0.8294 -1.1311 +16566TIP3 H2 5091 10.462 8.070 12.536 1.2407 0.2683 -0.2343 +16567TIP3 OH2 5092 6.136 10.325 10.207 0.4147 -0.5139 0.1668 +16567TIP3 H1 5093 6.196 10.353 10.137 0.9609 -0.8504 0.4892 +16567TIP3 H2 5094 6.049 10.338 10.171 0.6914 -0.5484 -0.5284 +16568TIP3 OH2 5095 3.114 10.005 10.063 0.0897 0.2204 0.3770 +16568TIP3 H1 5096 3.208 10.023 10.056 0.0323 1.2784 1.8374 +16568TIP3 H2 5097 3.100 9.929 10.006 1.4347 1.3340 -1.5649 +16569TIP3 OH2 5098 11.135 8.226 10.471 0.0921 0.2642 -0.0678 +16569TIP3 H1 5099 11.156 8.311 10.432 -2.1051 0.1525 -1.6512 +16569TIP3 H2 5100 11.169 8.162 10.409 1.5495 -0.0771 1.0189 +16570TIP3 OH2 5101 7.640 11.585 8.440 -0.0210 -0.0616 -0.3470 +16570TIP3 H1 5102 7.709 11.570 8.376 0.0311 0.6416 -0.4654 +16570TIP3 H2 5103 7.680 11.561 8.524 0.0648 -0.5202 -0.5130 +16571TIP3 OH2 5104 8.796 5.868 15.584 0.2603 -0.0327 -0.6829 +16571TIP3 H1 5105 8.859 5.933 15.553 -1.4133 0.7321 -2.7024 +16571TIP3 H2 5106 8.739 5.917 15.644 0.9027 -0.4644 0.3078 +16572TIP3 OH2 5107 6.679 1.170 9.428 -0.0860 -0.5441 0.4245 +16572TIP3 H1 5108 6.665 1.078 9.404 -0.1223 -0.6567 0.8643 +16572TIP3 H2 5109 6.739 1.166 9.502 0.1257 -0.1977 0.2683 +16573TIP3 OH2 5110 9.682 2.472 16.456 -0.1387 0.1943 -0.3064 +16573TIP3 H1 5111 9.598 2.514 16.435 -0.3858 -0.8699 -1.5506 +16573TIP3 H2 5112 9.659 2.384 16.486 0.2871 1.2283 3.5587 +16574TIP3 OH2 5113 10.196 4.669 14.984 0.3558 0.0112 0.8433 +16574TIP3 H1 5114 10.149 4.596 15.024 -0.1028 0.2282 0.7075 +16574TIP3 H2 5115 10.172 4.665 14.891 1.6124 -0.6424 0.5264 +16575TIP3 OH2 5116 9.917 7.884 9.003 -0.5674 0.0424 0.0975 +16575TIP3 H1 5117 9.964 7.967 8.995 1.2511 -0.9536 -0.1455 +16575TIP3 H2 5118 9.898 7.858 8.913 0.1434 -0.4748 0.0878 +16576TIP3 OH2 5119 1.027 9.973 12.110 0.2287 0.1454 0.6818 +16576TIP3 H1 5120 1.071 10.005 12.189 -0.5349 0.4678 0.9853 +16576TIP3 H2 5121 1.084 9.999 12.038 1.2378 -0.6658 1.1564 +16577TIP3 OH2 5122 2.287 9.861 9.853 -0.4532 -0.1248 -0.6028 +16577TIP3 H1 5123 2.197 9.845 9.823 -0.7063 0.8642 -0.4113 +16577TIP3 H2 5124 2.341 9.803 9.799 -1.0482 0.4844 -1.8882 +16578TIP3 OH2 5125 4.667 5.149 13.290 -0.3155 0.3046 0.4066 +16578TIP3 H1 5126 4.753 5.151 13.331 -0.3779 0.2745 0.5376 +16578TIP3 H2 5127 4.619 5.221 13.331 -1.1542 -1.1349 2.0697 +16579TIP3 OH2 5128 2.998 9.268 9.206 0.7144 -0.3258 0.4132 +16579TIP3 H1 5129 2.950 9.283 9.287 0.8235 -0.3864 0.4898 +16579TIP3 H2 5130 3.056 9.195 9.225 2.4151 1.0958 1.0349 +16580TIP3 OH2 5131 7.728 6.746 10.957 0.2863 -0.1443 -0.3516 +16580TIP3 H1 5132 7.774 6.682 11.011 -0.9830 0.1568 1.1401 +16580TIP3 H2 5133 7.791 6.819 10.949 0.6680 -0.3863 0.3407 +16581TIP3 OH2 5134 1.783 2.944 7.791 -0.0684 0.3695 0.8813 +16581TIP3 H1 5135 1.745 2.920 7.707 -0.8513 -0.2775 1.4030 +16581TIP3 H2 5136 1.753 3.034 7.806 -1.3619 -0.0976 1.2405 +16582TIP3 OH2 5137 2.312 3.896 10.390 -0.7523 0.2628 -0.3639 +16582TIP3 H1 5138 2.326 3.887 10.485 0.0390 -2.0033 -0.6459 +16582TIP3 H2 5139 2.377 3.961 10.363 -1.1170 1.0830 0.6561 +16583TIP3 OH2 5140 1.786 5.191 10.049 0.1081 -0.2533 0.4624 +16583TIP3 H1 5141 1.789 5.120 10.114 -0.6710 -0.4581 0.2793 +16583TIP3 H2 5142 1.724 5.254 10.085 1.3482 0.7254 0.9922 +16584TIP3 OH2 5143 4.350 4.835 11.988 -0.1365 0.3679 -0.2511 +16584TIP3 H1 5144 4.312 4.909 12.035 0.0387 1.2276 -1.4150 +16584TIP3 H2 5145 4.393 4.783 12.056 1.4960 2.4031 0.4090 +16585TIP3 OH2 5146 8.235 5.523 12.687 -0.1374 -0.0965 0.3598 +16585TIP3 H1 5147 8.170 5.549 12.752 -2.1001 -2.7685 -0.3821 +16585TIP3 H2 5148 8.244 5.428 12.698 3.3546 0.0720 0.0956 +16586TIP3 OH2 5149 6.759 8.500 11.964 -0.3102 -0.0950 0.5786 +16586TIP3 H1 5150 6.707 8.489 11.885 2.5599 -5.2479 -1.0882 +16586TIP3 H2 5151 6.714 8.447 12.030 0.7182 -1.4363 0.2482 +16587TIP3 OH2 5152 6.295 0.994 13.007 -0.0021 -0.1030 0.2524 +16587TIP3 H1 5153 6.302 1.046 12.927 -0.5565 0.7028 0.7144 +16587TIP3 H2 5154 6.201 0.985 13.022 0.0846 0.5930 1.3366 +16588TIP3 OH2 5155 1.593 7.517 10.044 0.1010 0.2651 0.4502 +16588TIP3 H1 5156 1.518 7.521 10.103 0.1138 0.9945 0.4286 +16588TIP3 H2 5157 1.583 7.434 9.997 -0.0987 -0.1551 1.2209 +16589TIP3 OH2 5158 0.777 3.700 11.493 -0.8634 0.0728 0.1608 +16589TIP3 H1 5159 0.798 3.762 11.563 0.7852 -0.7808 0.4731 +16589TIP3 H2 5160 0.847 3.635 11.497 -0.5754 0.1228 -2.4413 +16590TIP3 OH2 5161 1.274 11.241 11.565 0.2770 -0.4127 0.2862 +16590TIP3 H1 5162 1.230 11.197 11.492 0.0756 -1.4907 1.0435 +16590TIP3 H2 5163 1.265 11.334 11.544 -2.0773 -0.5878 0.2253 +16591TIP3 OH2 5164 10.320 10.412 10.779 -0.3038 -0.0137 -0.1343 +16591TIP3 H1 5165 10.225 10.418 10.786 -0.2619 0.4466 0.1111 +16591TIP3 H2 5166 10.338 10.319 10.766 -0.7215 -0.2204 0.7250 +16592TIP3 OH2 5167 8.485 4.669 9.717 0.4950 0.4956 0.5809 +16592TIP3 H1 5168 8.506 4.760 9.694 3.7793 -0.1967 0.2806 +16592TIP3 H2 5169 8.492 4.621 9.635 -2.5067 0.0501 0.4866 +16593TIP3 OH2 5170 6.637 1.982 15.478 -0.0342 0.2504 -0.0658 +16593TIP3 H1 5171 6.696 2.013 15.409 1.1723 -1.8596 -0.0638 +16593TIP3 H2 5172 6.590 1.908 15.438 -2.2114 1.3919 0.1827 +16594TIP3 OH2 5173 8.909 2.025 10.975 -0.4512 0.2338 0.1465 +16594TIP3 H1 5174 8.878 1.980 11.054 0.3801 0.0272 0.3639 +16594TIP3 H2 5175 8.975 1.967 10.938 0.1924 0.9792 0.0881 +16595TIP3 OH2 5176 2.772 5.614 9.206 0.3088 0.0701 0.1548 +16595TIP3 H1 5177 2.770 5.521 9.229 0.3190 -0.5687 -2.1361 +16595TIP3 H2 5178 2.721 5.657 9.274 0.7165 -1.5352 1.5419 +16596TIP3 OH2 5179 9.155 7.424 7.313 -0.1026 0.2393 -0.1530 +16596TIP3 H1 5180 9.148 7.492 7.380 -1.0257 0.8159 -0.8102 +16596TIP3 H2 5181 9.090 7.448 7.247 -0.5345 -1.3520 -0.3503 +16597TIP3 OH2 5182 6.623 11.321 9.801 -0.3921 0.0308 -0.1657 +16597TIP3 H1 5183 6.691 11.333 9.735 -0.4358 -0.1423 -0.2412 +16597TIP3 H2 5184 6.585 11.408 9.813 -0.5451 0.0156 -0.5389 +16598TIP3 OH2 5185 10.749 3.363 10.484 -0.4158 0.5427 0.1626 +16598TIP3 H1 5186 10.824 3.402 10.529 0.2522 -1.4080 0.8166 +16598TIP3 H2 5187 10.674 3.387 10.539 -0.3132 2.4108 -0.4356 +16599TIP3 OH2 5188 1.745 2.516 12.128 0.2413 0.3127 -0.4612 +16599TIP3 H1 5189 1.821 2.520 12.186 -0.0417 0.3287 -0.0922 +16599TIP3 H2 5190 1.670 2.530 12.185 -0.0972 -0.5218 -0.6899 +16600TIP3 OH2 5191 0.144 4.540 8.557 0.5876 -0.3403 0.3057 +16600TIP3 H1 5192 0.051 4.521 8.569 0.3449 0.4169 -0.3251 +16600TIP3 H2 5193 0.175 4.470 8.499 0.5684 -0.9533 1.0137 +16601TIP3 OH2 5194 6.028 2.493 13.949 0.0265 0.1680 0.7336 +16601TIP3 H1 5195 6.012 2.582 13.983 -1.0162 1.0366 -1.7772 +16601TIP3 H2 5196 5.945 2.447 13.964 -0.0003 0.1567 0.5557 +16602TIP3 OH2 5197 3.205 8.211 12.744 0.1847 0.2923 -0.5188 +16602TIP3 H1 5198 3.299 8.203 12.759 0.2177 -1.4541 -1.3618 +16602TIP3 H2 5199 3.193 8.301 12.714 1.3097 1.0961 1.3171 +16603TIP3 OH2 5200 0.441 11.297 10.212 -0.1969 -0.4539 0.0929 +16603TIP3 H1 5201 0.433 11.381 10.257 2.2112 0.0878 -0.3632 +16603TIP3 H2 5202 0.465 11.320 10.122 1.3323 -1.6208 0.1669 +16604TIP3 OH2 5203 9.750 11.553 14.300 0.1787 0.1657 -0.0021 +16604TIP3 H1 5204 9.697 11.531 14.376 -0.7513 -2.1099 -1.2150 +16604TIP3 H2 5205 9.711 11.634 14.267 -0.7207 0.0622 0.7504 +16605TIP3 OH2 5206 1.856 3.121 10.261 0.4139 0.4163 -0.1988 +16605TIP3 H1 5207 1.951 3.118 10.248 0.5532 -1.9713 0.9745 +16605TIP3 H2 5208 1.841 3.208 10.298 1.7349 1.8722 -2.7808 +16606TIP3 OH2 5209 2.586 11.523 10.499 0.1928 0.4768 -0.2908 +16606TIP3 H1 5210 2.492 11.528 10.480 -0.0882 0.4426 0.9515 +16606TIP3 H2 5211 2.597 11.438 10.540 0.8803 0.2426 -0.9591 +16607TIP3 OH2 5212 3.936 9.741 23.119 -0.0187 -0.1294 -0.1560 +16607TIP3 H1 5213 3.963 9.779 23.202 1.1939 -1.1153 -0.0646 +16607TIP3 H2 5214 3.845 9.715 23.133 -0.0388 0.3298 0.6324 +16608TIP3 OH2 5215 5.688 11.240 12.575 0.2463 0.5552 0.1085 +16608TIP3 H1 5216 5.735 11.172 12.526 -0.9081 -0.0067 -0.2702 +16608TIP3 H2 5217 5.609 11.196 12.606 0.7069 1.0329 2.0870 +16609TIP3 OH2 5218 5.059 4.625 12.974 -0.7704 0.3228 0.0508 +16609TIP3 H1 5219 5.150 4.651 12.978 -1.0289 1.7252 -1.9343 +16609TIP3 H2 5220 5.040 4.617 12.881 -2.0484 -2.3976 0.4417 +16610TIP3 OH2 5221 10.041 1.414 11.444 -0.2125 -0.1230 -0.2647 +16610TIP3 H1 5222 10.107 1.472 11.406 -0.8941 1.4588 0.8823 +16610TIP3 H2 5223 9.971 1.411 11.378 1.0090 -1.9867 -1.5850 +16611TIP3 OH2 5224 11.363 8.213 11.201 -0.0122 -0.3521 -0.2124 +16611TIP3 H1 5225 11.407 8.227 11.118 -0.9647 -1.2694 -0.8923 +16611TIP3 H2 5226 11.305 8.289 11.210 0.6647 0.1513 0.0182 +16612TIP3 OH2 5227 3.762 6.989 13.588 -0.3485 -0.0043 0.2076 +16612TIP3 H1 5228 3.855 6.967 13.590 0.3222 2.5217 -0.0095 +16612TIP3 H2 5229 3.724 6.925 13.528 1.2173 -1.1339 0.3521 +16613TIP3 OH2 5230 2.209 4.233 8.930 -0.0806 0.3831 0.1498 +16613TIP3 H1 5231 2.131 4.201 8.885 0.5775 -0.5435 -0.3681 +16613TIP3 H2 5232 2.176 4.269 9.012 -1.0755 0.1765 -0.1441 +16614TIP3 OH2 5233 0.734 7.042 13.550 -0.1718 0.7134 -0.2793 +16614TIP3 H1 5234 0.765 7.099 13.621 -0.1947 2.9810 -1.9755 +16614TIP3 H2 5235 0.814 7.014 13.506 -0.2121 0.3352 -0.1116 +16615TIP3 OH2 5236 9.097 0.207 16.082 -0.5116 -0.1182 0.3883 +16615TIP3 H1 5237 9.125 0.115 16.077 -0.1745 -0.0099 0.2460 +16615TIP3 H2 5238 9.011 0.208 16.040 0.1056 -0.1177 -0.9300 +16616TIP3 OH2 5239 2.478 3.993 12.100 -0.0668 -0.2150 -0.0255 +16616TIP3 H1 5240 2.448 4.042 12.176 -2.2082 -2.9828 1.0709 +16616TIP3 H2 5241 2.569 3.970 12.121 0.2738 1.3660 0.3736 +16617TIP3 OH2 5242 3.034 3.081 11.241 0.3451 0.1439 0.4142 +16617TIP3 H1 5243 3.083 3.014 11.193 -0.2524 -0.1864 0.2563 +16617TIP3 H2 5244 2.968 3.032 11.291 0.6490 0.5227 1.2075 +16618TIP3 OH2 5245 10.384 8.654 13.104 -0.3451 -0.6290 0.3479 +16618TIP3 H1 5246 10.397 8.748 13.091 1.4307 -0.8853 -0.0362 +16618TIP3 H2 5247 10.324 8.628 13.034 -1.3492 0.3008 0.8354 +16619TIP3 OH2 5248 3.834 3.962 7.505 0.1143 -0.7494 -0.7273 +16619TIP3 H1 5249 3.920 3.971 7.464 0.9040 -1.3800 0.7318 +16619TIP3 H2 5250 3.776 3.941 7.432 0.9905 0.6207 -1.8787 +16620TIP3 OH2 5251 9.846 7.657 10.704 -0.5868 0.1907 -0.2011 +16620TIP3 H1 5252 9.841 7.723 10.773 -2.3180 0.0133 -0.0917 +16620TIP3 H2 5253 9.898 7.586 10.741 1.1736 1.3913 -0.2609 +16621TIP3 OH2 5254 0.177 4.296 10.136 -0.7438 -0.7049 0.6486 +16621TIP3 H1 5255 0.185 4.297 10.232 0.0540 -1.8826 0.6226 +16621TIP3 H2 5256 0.267 4.298 10.104 -1.0130 0.2037 -0.1115 +16622TIP3 OH2 5257 3.520 1.860 10.224 -0.7218 0.1160 -0.7762 +16622TIP3 H1 5258 3.572 1.784 10.199 0.3544 0.7444 -0.4889 +16622TIP3 H2 5259 3.582 1.919 10.267 -1.7241 0.7722 -0.1938 +16623TIP3 OH2 5260 1.299 10.557 11.383 0.5790 0.4570 -0.5077 +16623TIP3 H1 5261 1.278 10.649 11.369 -1.0611 0.0978 -0.6114 +16623TIP3 H2 5262 1.232 10.526 11.444 0.9292 -0.7325 -0.7067 +16624TIP3 OH2 5263 9.596 7.833 10.749 0.5094 0.5527 0.5216 +16624TIP3 H1 5264 9.516 7.856 10.702 0.7114 -0.6629 -0.4826 +16624TIP3 H2 5265 9.573 7.839 10.841 0.1013 2.9918 0.3248 +16625TIP3 OH2 5266 5.730 0.707 9.666 -0.1270 -0.6393 -0.1543 +16625TIP3 H1 5267 5.775 0.679 9.746 0.2148 -1.6710 -0.6922 +16625TIP3 H2 5268 5.745 0.801 9.662 -0.4601 -0.4957 1.1880 +16626TIP3 OH2 5269 6.536 0.962 9.256 -0.3936 0.1507 -0.1766 +16626TIP3 H1 5270 6.447 0.951 9.222 -0.1330 1.1322 -1.2331 +16626TIP3 H2 5271 6.583 0.885 9.226 -1.1118 -0.9216 1.2906 +16627TIP3 OH2 5272 0.413 7.223 11.418 0.4956 -0.2768 -0.1165 +16627TIP3 H1 5273 0.502 7.219 11.452 1.2704 1.6674 -1.7329 +16627TIP3 H2 5274 0.388 7.132 11.405 2.0587 -0.8719 0.8418 +16628TIP3 OH2 5275 7.259 11.546 10.191 0.1107 0.0554 0.3425 +16628TIP3 H1 5276 7.253 11.473 10.252 -1.2542 0.3628 0.6161 +16628TIP3 H2 5277 7.168 11.573 10.178 0.3749 0.1249 -1.6816 +16629TIP3 OH2 5278 9.172 8.250 11.765 0.4318 -0.1374 0.0744 +16629TIP3 H1 5279 9.174 8.336 11.722 2.7131 -0.2593 -0.1694 +16629TIP3 H2 5280 9.101 8.203 11.722 -1.1708 1.7313 0.5073 +16630TIP3 OH2 5281 4.094 0.364 11.287 0.0410 0.4615 0.5017 +16630TIP3 H1 5282 4.157 0.366 11.359 0.4974 -0.3881 0.1442 +16630TIP3 H2 5283 4.047 0.447 11.294 0.9612 0.9569 0.9825 +16631TIP3 OH2 5284 5.186 5.163 14.279 -0.2204 0.3524 -0.4575 +16631TIP3 H1 5285 5.214 5.073 14.290 1.4250 1.0015 1.2649 +16631TIP3 H2 5286 5.211 5.186 14.189 0.4706 -0.5333 -0.4984 +16632TIP3 OH2 5287 6.545 0.844 8.460 0.3109 -0.7378 0.0095 +16632TIP3 H1 5288 6.577 0.878 8.377 -0.8980 1.3711 0.3275 +16632TIP3 H2 5289 6.575 0.908 8.525 -2.2233 -0.0256 0.6099 +16633TIP3 OH2 5290 7.745 11.046 12.254 0.3787 0.0214 0.5731 +16633TIP3 H1 5291 7.739 11.138 12.279 0.0974 -0.2004 1.3377 +16633TIP3 H2 5292 7.697 11.041 12.171 -0.3215 0.4117 0.9474 +16634TIP3 OH2 5293 3.413 9.998 15.049 0.0821 -0.0544 -0.5624 +16634TIP3 H1 5294 3.324 9.980 15.019 -0.4845 2.3571 -0.5137 +16634TIP3 H2 5295 3.469 9.950 14.988 -1.2111 -1.0627 -0.9998 +16635TIP3 OH2 5296 11.267 1.288 11.372 0.1032 0.1923 -0.0057 +16635TIP3 H1 5297 11.262 1.270 11.279 0.0227 -1.0526 0.2230 +16635TIP3 H2 5298 11.340 1.235 11.403 1.0646 1.7131 0.4008 +16636TIP3 OH2 5299 9.432 1.929 11.107 0.0750 0.0295 -0.2476 +16636TIP3 H1 5300 9.517 1.906 11.145 -0.6203 -1.8813 0.2548 +16636TIP3 H2 5301 9.379 1.958 11.182 0.2097 1.0702 -0.5365 +16637TIP3 OH2 5302 7.375 9.415 11.538 0.0614 0.5596 -0.6810 +16637TIP3 H1 5303 7.457 9.399 11.585 0.1170 0.9923 -0.6258 +16637TIP3 H2 5304 7.312 9.357 11.581 -0.0548 1.4728 0.4309 +16638TIP3 OH2 5305 6.415 10.757 13.322 -0.0724 0.0993 0.1319 +16638TIP3 H1 5306 6.472 10.826 13.289 1.1969 -0.7249 0.5027 +16638TIP3 H2 5307 6.442 10.679 13.274 0.0022 -0.5746 1.2282 +16639TIP3 OH2 5308 11.517 7.738 8.356 0.2412 0.3127 0.3902 +16639TIP3 H1 5309 11.480 7.819 8.319 -0.4345 0.5300 1.4967 +16639TIP3 H2 5310 11.537 7.761 8.446 1.1867 -0.4225 0.3821 +16640TIP3 OH2 5311 8.877 9.121 13.101 -0.6074 0.3751 0.3060 +16640TIP3 H1 5312 8.950 9.114 13.162 0.1969 -0.8521 -0.7269 +16640TIP3 H2 5313 8.816 9.053 13.129 -0.1653 -0.2949 -0.3204 +16641TIP3 OH2 5314 10.911 9.060 11.330 0.2533 0.0699 0.4688 +16641TIP3 H1 5315 10.854 9.114 11.275 0.0193 0.4140 1.0438 +16641TIP3 H2 5316 10.959 9.005 11.268 2.5864 2.8647 -0.4183 +16642TIP3 OH2 5317 6.733 4.225 10.141 0.2526 -0.5434 -0.0030 +16642TIP3 H1 5318 6.814 4.177 10.158 0.9143 0.9334 1.2765 +16642TIP3 H2 5319 6.710 4.264 10.226 -2.8205 -2.3665 0.1337 +16643TIP3 OH2 5320 8.476 8.463 14.869 -0.4907 -0.3342 -0.2554 +16643TIP3 H1 5321 8.472 8.513 14.788 -0.9637 -1.5975 -1.0367 +16643TIP3 H2 5322 8.527 8.518 14.929 1.0906 0.0145 -1.8386 +16644TIP3 OH2 5323 7.297 10.080 10.176 0.3971 -0.2349 0.7202 +16644TIP3 H1 5324 7.326 10.145 10.240 -0.3834 -0.3514 1.2037 +16644TIP3 H2 5325 7.366 10.013 10.177 1.7417 1.0770 -0.5645 +16645TIP3 OH2 5326 6.586 5.491 12.680 -0.6311 0.1406 0.1126 +16645TIP3 H1 5327 6.498 5.462 12.655 -0.4243 -1.1377 0.8008 +16645TIP3 H2 5328 6.597 5.461 12.770 0.9363 -0.7644 -0.3399 +16646TIP3 OH2 5329 8.261 6.589 8.416 -0.0055 -0.3373 -0.3429 +16646TIP3 H1 5330 8.330 6.550 8.469 0.1385 0.8863 0.4287 +16646TIP3 H2 5331 8.201 6.627 8.480 -0.5436 0.0147 -1.0374 +16647TIP3 OH2 5332 1.590 11.058 9.904 -0.3288 -0.8562 1.0336 +16647TIP3 H1 5333 1.646 10.981 9.901 -2.2871 -2.4024 2.0930 +16647TIP3 H2 5334 1.507 11.030 9.864 -0.7042 1.0726 0.3211 +16648TIP3 OH2 5335 2.733 8.528 11.467 0.3613 0.8123 -0.6025 +16648TIP3 H1 5336 2.786 8.596 11.510 -1.5140 2.4645 -0.7098 +16648TIP3 H2 5337 2.668 8.504 11.533 -0.1422 0.5029 -1.2060 +16649TIP3 OH2 5338 1.990 6.288 13.980 -0.2523 0.4859 0.4650 +16649TIP3 H1 5339 1.913 6.238 14.009 -0.2114 -0.9230 -1.6094 +16649TIP3 H2 5340 2.029 6.233 13.912 2.2283 1.4942 0.9865 +16650TIP3 OH2 5341 8.956 8.831 14.275 0.0341 -0.3983 -0.2051 +16650TIP3 H1 5342 8.927 8.819 14.366 1.8509 -0.2302 0.4474 +16650TIP3 H2 5343 9.029 8.770 14.266 -0.4002 -0.7184 -1.7134 +16651TIP3 OH2 5344 2.147 7.717 9.700 0.2701 -0.1146 1.0527 +16651TIP3 H1 5345 2.206 7.757 9.764 0.2215 0.6957 0.6004 +16651TIP3 H2 5346 2.114 7.639 9.745 0.4534 0.2811 1.9077 +16652TIP3 OH2 5347 10.196 3.971 15.195 -0.0215 -0.3364 -0.4580 +16652TIP3 H1 5348 10.194 4.042 15.260 1.0497 -1.9641 1.4586 +16652TIP3 H2 5349 10.286 3.938 15.199 -0.6707 -2.2283 -0.8233 +16653TIP3 OH2 5350 8.825 2.706 13.354 1.1337 -0.2000 -0.5519 +16653TIP3 H1 5351 8.831 2.668 13.442 -4.9348 -0.5724 0.1340 +16653TIP3 H2 5352 8.786 2.637 13.301 -0.6549 1.7937 -1.9892 +16654TIP3 OH2 5353 5.550 2.568 13.049 -0.1388 -0.2719 0.3787 +16654TIP3 H1 5354 5.464 2.567 13.007 -0.4072 0.6581 0.8897 +16654TIP3 H2 5355 5.551 2.489 13.104 -0.3162 -0.7522 -0.2962 +16655TIP3 OH2 5356 5.122 5.580 9.629 -0.2521 0.7705 -0.6221 +16655TIP3 H1 5357 5.115 5.656 9.687 -1.1673 2.1700 -2.4483 +16655TIP3 H2 5358 5.047 5.525 9.652 0.6683 0.1341 1.0248 +16656TIP3 OH2 5359 4.201 9.297 16.059 0.4567 0.6168 -0.3841 +16656TIP3 H1 5360 4.128 9.349 16.026 -1.0401 -1.2427 -0.1867 +16656TIP3 H2 5361 4.259 9.286 15.984 -0.5704 0.3325 -1.1592 +16657TIP3 OH2 5362 2.409 11.670 15.196 0.2176 -0.3393 0.1406 +16657TIP3 H1 5363 2.446 11.587 15.168 2.1563 -0.1718 1.9443 +16657TIP3 H2 5364 2.450 11.688 15.280 -0.4324 2.2596 0.0060 +16658TIP3 OH2 5365 10.169 6.432 14.613 0.4302 -0.3646 -0.0592 +16658TIP3 H1 5366 10.240 6.487 14.647 0.5317 -1.0090 0.7956 +16658TIP3 H2 5367 10.200 6.404 14.527 -0.2655 2.1233 -1.2316 +16659TIP3 OH2 5368 6.719 1.211 10.826 0.4585 -0.1825 -0.5506 +16659TIP3 H1 5369 6.672 1.140 10.783 -0.5914 -0.4274 0.9239 +16659TIP3 H2 5370 6.779 1.245 10.759 -0.1991 -1.3634 -1.7739 +16660TIP3 OH2 5371 5.279 8.114 13.122 -0.1558 -0.0771 -0.5308 +16660TIP3 H1 5372 5.292 8.189 13.064 -0.8842 1.2031 0.9032 +16660TIP3 H2 5373 5.330 8.134 13.200 -1.2862 -0.5136 0.3450 +16661TIP3 OH2 5374 6.481 8.112 7.924 0.2792 0.3354 -0.7570 +16661TIP3 H1 5375 6.491 8.019 7.944 -1.4834 0.2332 -0.1630 +16661TIP3 H2 5376 6.549 8.156 7.974 1.1513 -0.6220 -1.0772 +16662TIP3 OH2 5377 0.625 11.007 9.584 0.1197 -0.1558 0.4166 +16662TIP3 H1 5378 0.583 11.093 9.586 -0.4998 -0.4607 0.4649 +16662TIP3 H2 5379 0.577 10.955 9.648 0.6477 -0.4726 0.5580 +16663TIP3 OH2 5380 9.039 0.435 12.625 -0.3567 -0.1195 -0.3006 +16663TIP3 H1 5381 9.106 0.486 12.580 -0.3311 1.3527 1.3124 +16663TIP3 H2 5382 8.964 0.495 12.633 0.5230 0.7371 3.8430 +16664TIP3 OH2 5383 1.839 11.177 11.633 0.0645 -0.2324 0.6548 +16664TIP3 H1 5384 1.750 11.184 11.600 0.0968 0.0181 0.6165 +16664TIP3 H2 5385 1.890 11.145 11.558 0.4664 2.0312 -0.1092 +16665TIP3 OH2 5386 8.810 1.794 8.225 -0.0728 -0.0661 -0.3927 +16665TIP3 H1 5387 8.821 1.831 8.138 1.2020 0.0090 -0.2206 +16665TIP3 H2 5388 8.890 1.818 8.272 -0.8472 0.1341 0.8910 +16666TIP3 OH2 5389 4.755 9.105 12.361 -0.3894 0.1843 -0.0236 +16666TIP3 H1 5390 4.829 9.052 12.389 -0.8492 -0.2930 0.3006 +16666TIP3 H2 5391 4.735 9.159 12.438 -1.2656 -0.6927 0.3838 +16667TIP3 OH2 5392 1.791 3.104 12.393 0.3748 -0.0724 -0.0821 +16667TIP3 H1 5393 1.872 3.136 12.433 0.0617 1.0462 -0.2993 +16667TIP3 H2 5394 1.722 3.145 12.445 -0.0351 0.7329 -1.2281 +16668TIP3 OH2 5395 4.852 8.356 8.800 0.0976 0.3390 -0.2580 +16668TIP3 H1 5396 4.847 8.368 8.705 -1.8424 -0.4333 -0.3086 +16668TIP3 H2 5397 4.804 8.431 8.835 -0.3059 -0.0621 0.0489 +16669TIP3 OH2 5398 2.760 8.352 13.284 -0.2190 -0.3024 0.6712 +16669TIP3 H1 5399 2.807 8.402 13.217 -0.6873 1.0271 1.3075 +16669TIP3 H2 5400 2.806 8.370 13.365 0.3958 -1.9810 0.7328 +16670TIP3 OH2 5401 8.241 9.911 8.005 -0.5362 -0.4150 0.1560 +16670TIP3 H1 5402 8.174 9.898 7.938 0.2562 -1.6365 -0.4182 +16670TIP3 H2 5403 8.295 9.983 7.972 -3.0826 2.5605 1.8888 +16671TIP3 OH2 5404 2.148 11.039 14.480 0.3292 -0.0248 0.2804 +16671TIP3 H1 5405 2.065 11.006 14.514 0.5160 -0.4760 0.3148 +16671TIP3 H2 5406 2.134 11.133 14.468 0.8721 0.6423 3.6244 +16672TIP3 OH2 5407 2.276 2.777 13.361 1.0756 -0.0238 -0.3108 +16672TIP3 H1 5408 2.279 2.712 13.291 1.2375 -0.3509 -0.0103 +16672TIP3 H2 5409 2.305 2.858 13.321 1.3938 -0.2601 -0.5680 +16673TIP3 OH2 5410 1.941 9.407 13.765 -0.6178 0.3554 0.5345 +16673TIP3 H1 5411 2.004 9.478 13.768 -0.8606 0.6559 -0.6813 +16673TIP3 H2 5412 1.984 9.338 13.714 -1.5506 0.8954 -1.0498 +16674TIP3 OH2 5413 3.396 9.328 11.549 0.1452 -0.1728 0.2410 +16674TIP3 H1 5414 3.345 9.378 11.613 0.9195 0.3944 0.4277 +16674TIP3 H2 5415 3.487 9.343 11.574 0.4872 0.3531 -1.2093 +16675TIP3 OH2 5416 5.132 4.335 6.667 0.1544 -0.1128 -0.0116 +16675TIP3 H1 5417 5.058 4.292 6.625 0.6517 -0.4848 -0.5365 +16675TIP3 H2 5418 5.094 4.407 6.716 -0.4000 0.6014 -1.4459 +16676TIP3 OH2 5419 10.119 3.324 15.192 0.2792 -0.4821 0.7537 +16676TIP3 H1 5420 10.109 3.248 15.135 0.4158 -1.0637 1.4846 +16676TIP3 H2 5421 10.031 3.361 15.201 0.1320 -0.8415 0.7797 +16677TIP3 OH2 5422 8.282 11.627 16.249 0.0745 -0.1497 -0.7540 +16677TIP3 H1 5423 8.262 11.612 16.157 -0.5774 -0.1264 -0.6260 +16677TIP3 H2 5424 8.355 11.568 16.268 0.1778 -0.1890 -1.2693 +16678TIP3 OH2 5425 -0.035 10.698 14.341 -0.0855 0.2420 -0.3307 +16678TIP3 H1 5426 0.028 10.677 14.272 0.7636 -2.1780 1.0466 +16678TIP3 H2 5427 0.016 10.693 14.422 -1.8978 -1.2006 0.7968 +16679TIP3 OH2 5428 6.222 10.074 11.319 0.2134 0.1371 -0.2324 +16679TIP3 H1 5429 6.248 10.132 11.248 1.0988 -1.0017 -0.8751 +16679TIP3 H2 5430 6.213 9.988 11.278 -1.4032 -0.1474 0.6278 +16680TIP3 OH2 5431 10.178 0.734 15.823 -0.2306 0.6509 -0.2188 +16680TIP3 H1 5432 10.175 0.639 15.816 -0.2567 0.6990 -0.9822 +16680TIP3 H2 5433 10.258 0.752 15.873 1.4493 0.3142 -2.6231 +16681TIP3 OH2 5434 1.639 9.003 12.016 0.1035 -0.1062 0.3571 +16681TIP3 H1 5435 1.665 8.993 11.924 -0.1494 -0.1111 0.2848 +16681TIP3 H2 5436 1.569 9.069 12.014 0.8348 0.6987 0.6710 +16682TIP3 OH2 5437 0.718 1.686 8.654 -0.1403 -0.1160 0.1018 +16682TIP3 H1 5438 0.796 1.720 8.696 -0.0414 -0.3181 0.0822 +16682TIP3 H2 5439 0.711 1.734 8.571 -0.6123 0.6386 0.5703 +16683TIP3 OH2 5440 3.520 5.977 6.144 0.2554 0.5177 0.6256 +16683TIP3 H1 5441 3.606 5.938 6.125 -0.1977 -0.0124 -0.3812 +16683TIP3 H2 5442 3.525 5.999 6.237 1.0201 -0.7218 0.9131 +16684TIP3 OH2 5443 8.643 4.768 14.677 0.1752 -0.7020 0.7186 +16684TIP3 H1 5444 8.554 4.798 14.657 0.2275 -1.2363 -0.4005 +16684TIP3 H2 5445 8.650 4.683 14.635 1.5276 -0.2644 -0.0205 +16685TIP3 OH2 5446 2.680 2.062 15.418 -0.1964 0.1048 0.3186 +16685TIP3 H1 5447 2.772 2.077 15.396 -0.1163 -0.1708 0.4553 +16685TIP3 H2 5448 2.683 1.995 15.487 -0.6145 -2.3571 -1.8922 +16686TIP3 OH2 5449 8.574 4.551 9.470 0.0595 -0.1828 0.7740 +16686TIP3 H1 5450 8.662 4.590 9.471 -0.3945 0.8502 1.1037 +16686TIP3 H2 5451 8.557 4.536 9.377 -0.3032 1.7054 0.5059 +16687TIP3 OH2 5452 4.011 10.499 11.623 0.0359 -0.1872 0.2247 +16687TIP3 H1 5453 4.022 10.406 11.645 1.4428 0.3851 2.1382 +16687TIP3 H2 5454 4.054 10.509 11.539 0.1599 -1.1982 0.1539 +16688TIP3 OH2 5455 9.228 4.377 14.842 -0.0443 0.2443 -0.2057 +16688TIP3 H1 5456 9.200 4.286 14.829 -0.1948 0.2432 0.0965 +16688TIP3 H2 5457 9.228 4.388 14.938 0.6813 0.3472 -0.2137 +16689TIP3 OH2 5458 1.173 9.606 14.679 -0.1898 -0.4039 0.3266 +16689TIP3 H1 5459 1.098 9.578 14.627 1.1941 -0.4973 -1.7556 +16689TIP3 H2 5460 1.227 9.657 14.618 0.7744 0.8479 2.1201 +16690TIP3 OH2 5461 8.131 9.065 11.135 -0.0258 0.3134 0.8604 +16690TIP3 H1 5462 8.055 9.056 11.078 0.1219 -1.8763 0.9432 +16690TIP3 H2 5463 8.198 9.107 11.080 0.2591 -2.1397 -0.7793 +16691TIP3 OH2 5464 11.002 8.225 13.063 -0.2384 0.9170 0.0657 +16691TIP3 H1 5465 11.073 8.236 13.127 -0.0300 1.7538 -0.2957 +16691TIP3 H2 5466 10.976 8.133 13.072 0.5636 0.7237 0.5376 +16692TIP3 OH2 5467 3.035 2.768 9.786 -0.0295 -0.5285 0.2653 +16692TIP3 H1 5468 3.068 2.685 9.750 -0.4185 -0.2072 -0.8665 +16692TIP3 H2 5469 3.108 2.801 9.839 -0.1425 -1.9522 1.3621 +16693TIP3 OH2 5470 2.084 6.918 12.631 0.1714 0.2522 -0.4181 +16693TIP3 H1 5471 2.167 6.961 12.608 0.5634 0.2704 0.8980 +16693TIP3 H2 5472 2.024 6.990 12.650 0.1207 0.2303 -0.4931 +16694TIP3 OH2 5473 6.714 7.734 15.465 -0.2996 0.5140 0.4472 +16694TIP3 H1 5474 6.682 7.665 15.408 -1.5251 1.0103 0.5077 +16694TIP3 H2 5475 6.639 7.792 15.478 1.0342 2.6156 -0.6981 +16695TIP3 OH2 5476 9.008 7.502 8.334 0.2729 -0.0609 0.4905 +16695TIP3 H1 5477 9.075 7.570 8.343 0.6828 -0.0433 -2.0181 +16695TIP3 H2 5478 8.980 7.485 8.424 2.8103 0.7516 1.5519 +16696TIP3 OH2 5479 6.761 10.240 11.181 0.0152 -0.2140 -0.3917 +16696TIP3 H1 5480 6.682 10.240 11.129 -0.3211 -1.6842 0.0792 +16696TIP3 H2 5481 6.732 10.259 11.270 0.0699 -1.4147 -0.0946 +16697TIP3 OH2 5482 11.445 5.527 10.066 0.3035 -0.3633 -0.1941 +16697TIP3 H1 5483 11.383 5.510 10.138 0.0685 2.0601 0.2765 +16697TIP3 H2 5484 11.513 5.461 10.077 0.6760 0.3529 2.7970 +16698TIP3 OH2 5485 6.632 2.694 11.612 0.1937 0.0073 0.1415 +16698TIP3 H1 5486 6.686 2.652 11.544 -0.9642 -1.0898 -0.1408 +16698TIP3 H2 5487 6.690 2.759 11.652 1.3968 -0.4249 -0.8313 +16699TIP3 OH2 5488 11.631 3.974 9.831 0.4977 -0.2286 -0.0265 +16699TIP3 H1 5489 11.586 3.971 9.747 -0.3761 0.9029 0.3690 +16699TIP3 H2 5490 11.703 3.911 9.823 -1.1176 -2.0639 -0.7063 +16700TIP3 OH2 5491 1.406 4.744 12.345 -0.4858 0.6204 -0.3443 +16700TIP3 H1 5492 1.325 4.723 12.298 0.8851 -0.0687 -2.4960 +16700TIP3 H2 5493 1.447 4.660 12.362 0.3624 1.0289 -0.3288 +16701TIP3 OH2 5494 7.949 3.714 9.548 0.2336 0.1153 0.1667 +16701TIP3 H1 5495 7.875 3.699 9.608 0.7057 1.6544 1.1803 +16701TIP3 H2 5496 7.925 3.665 9.469 -2.0205 0.7716 0.3489 +16702TIP3 OH2 5497 4.562 8.271 10.534 -0.0793 0.1415 0.0993 +16702TIP3 H1 5498 4.474 8.264 10.569 0.0068 0.2565 0.3414 +16702TIP3 H2 5499 4.619 8.244 10.606 0.0510 -0.6707 -0.3001 +16703TIP3 OH2 5500 7.044 10.488 15.980 -0.2342 0.1010 -0.0013 +16703TIP3 H1 5501 7.111 10.492 15.911 0.6579 1.7092 0.8997 +16703TIP3 H2 5502 7.022 10.579 15.998 -0.5796 -0.2800 1.7116 +16704TIP3 OH2 5503 10.182 1.623 13.119 -0.2002 -0.2283 0.4404 +16704TIP3 H1 5504 10.138 1.593 13.039 -0.4029 -0.7667 0.7460 +16704TIP3 H2 5505 10.252 1.681 13.088 0.6815 -1.5853 -0.2308 +16705TIP3 OH2 5506 5.263 0.912 14.278 -0.1359 -0.0625 -0.9429 +16705TIP3 H1 5507 5.286 0.913 14.371 0.7783 0.3025 -1.1655 +16705TIP3 H2 5508 5.193 0.846 14.272 -0.2571 -0.0364 0.0070 +16706TIP3 OH2 5509 8.072 7.560 9.055 0.2725 0.1033 0.6175 +16706TIP3 H1 5510 8.100 7.510 9.131 -1.4938 0.5300 1.6112 +16706TIP3 H2 5511 7.977 7.548 9.051 -0.0413 2.2342 0.0893 +16707TIP3 OH2 5512 7.432 9.415 9.426 -0.2072 0.0349 -0.4050 +16707TIP3 H1 5513 7.455 9.507 9.412 0.2344 0.0065 0.0741 +16707TIP3 H2 5514 7.347 9.404 9.385 -0.7802 0.9384 0.4981 +16708TIP3 OH2 5515 9.038 11.601 9.168 -0.4387 0.0826 0.1544 +16708TIP3 H1 5516 9.117 11.616 9.116 0.0214 -0.5057 0.6628 +16708TIP3 H2 5517 8.997 11.525 9.127 -1.4442 1.1709 -0.9020 +16709TIP3 OH2 5518 9.964 9.054 9.808 -0.3627 -0.9105 0.0482 +16709TIP3 H1 5519 9.880 9.066 9.852 0.5882 -0.6139 1.9061 +16709TIP3 H2 5520 9.959 8.967 9.769 -0.8832 -1.6376 1.6680 +16710TIP3 OH2 5521 10.795 8.423 9.605 -0.4171 0.0409 -0.1327 +16710TIP3 H1 5522 10.739 8.496 9.582 0.4020 1.5326 2.2115 +16710TIP3 H2 5523 10.847 8.406 9.526 -1.3099 1.3227 -1.0366 +16711TIP3 OH2 5524 10.147 6.807 9.523 0.5266 0.0881 -0.5860 +16711TIP3 H1 5525 10.197 6.729 9.548 -1.3315 -0.4259 1.9624 +16711TIP3 H2 5526 10.177 6.875 9.583 -1.3828 -0.1063 0.6676 +16712TIP3 OH2 5527 2.640 11.215 13.772 0.4099 0.0079 0.2826 +16712TIP3 H1 5528 2.668 11.270 13.698 0.5438 -0.6670 -0.1819 +16712TIP3 H2 5529 2.611 11.277 13.839 0.0025 0.6300 -0.4511 +16713TIP3 OH2 5530 10.715 2.757 12.186 0.3082 0.0292 0.0047 +16713TIP3 H1 5531 10.736 2.786 12.275 0.5515 0.9041 -0.3284 +16713TIP3 H2 5532 10.786 2.698 12.162 -0.0258 -0.6232 0.5753 +16714TIP3 OH2 5533 8.519 10.255 11.120 -0.0801 0.9801 -0.8874 +16714TIP3 H1 5534 8.477 10.213 11.045 -2.6721 0.7982 0.5605 +16714TIP3 H2 5535 8.448 10.269 11.183 1.4501 3.7005 0.4263 +16715TIP3 OH2 5536 0.653 8.080 8.752 -0.3543 -0.4167 0.2445 +16715TIP3 H1 5537 0.681 8.079 8.844 -2.1539 -1.3816 0.8374 +16715TIP3 H2 5538 0.723 8.033 8.706 1.1622 1.1166 0.8930 +16716TIP3 OH2 5539 3.411 7.428 13.588 0.1575 -0.0999 -0.0473 +16716TIP3 H1 5540 3.428 7.522 13.582 1.1415 -0.2061 0.6550 +16716TIP3 H2 5541 3.402 7.412 13.682 -4.1519 -0.0808 -0.2965 +16717TIP3 OH2 5542 6.753 2.992 10.373 0.4897 0.3313 0.2948 +16717TIP3 H1 5543 6.662 2.973 10.396 -0.2166 1.7963 -1.0916 +16717TIP3 H2 5544 6.790 3.028 10.453 -0.1303 -0.3285 0.8950 +16718TIP3 OH2 5545 3.988 1.198 11.897 -0.0545 0.6210 0.4897 +16718TIP3 H1 5546 4.083 1.209 11.893 0.1173 -1.0390 -2.2089 +16718TIP3 H2 5547 3.953 1.286 11.885 1.1623 0.9537 -0.8119 +16719TIP3 OH2 5548 3.758 8.549 9.817 -0.1772 -0.0278 0.0185 +16719TIP3 H1 5549 3.811 8.553 9.737 -1.6360 0.6861 -0.9591 +16719TIP3 H2 5550 3.679 8.502 9.791 -0.6309 0.1364 1.0655 +16720TIP3 OH2 5551 10.746 4.121 14.275 0.1624 0.3150 0.3435 +16720TIP3 H1 5552 10.795 4.043 14.249 -1.5646 -0.6143 -0.2447 +16720TIP3 H2 5553 10.739 4.114 14.370 0.1929 -0.1249 0.3143 +16721TIP3 OH2 5554 6.373 9.810 14.418 0.2651 0.1649 -0.0615 +16721TIP3 H1 5555 6.385 9.899 14.450 -1.9792 0.0634 1.2467 +16721TIP3 H2 5556 6.310 9.818 14.346 -2.5154 -0.5751 2.1144 +16722TIP3 OH2 5557 4.093 1.188 16.410 0.7658 -0.3476 0.0712 +16722TIP3 H1 5558 4.023 1.169 16.472 0.5187 0.3806 0.0196 +16722TIP3 H2 5559 4.100 1.284 16.409 2.4097 -0.4252 0.8122 +16723TIP3 OH2 5560 7.963 10.861 8.808 -0.5152 0.1151 0.1316 +16723TIP3 H1 5561 8.055 10.854 8.833 0.1863 2.4632 -1.4785 +16723TIP3 H2 5562 7.919 10.896 8.885 0.8611 3.3321 -0.3927 +16724TIP3 OH2 5563 5.343 8.682 13.521 -0.5239 0.1826 0.3875 +16724TIP3 H1 5564 5.350 8.621 13.594 0.7526 1.7111 1.6408 +16724TIP3 H2 5565 5.432 8.688 13.487 -0.8299 0.5836 -0.3518 +16725TIP3 OH2 5566 2.707 3.276 14.945 -0.6397 -0.1589 -0.1312 +16725TIP3 H1 5567 2.736 3.245 14.859 -1.9906 -2.3868 0.1401 +16725TIP3 H2 5568 2.618 3.243 14.953 -1.3055 1.7984 1.2999 +16726TIP3 OH2 5569 5.395 1.766 13.609 -0.1812 0.2197 0.1837 +16726TIP3 H1 5570 5.322 1.765 13.671 0.2932 -2.3540 0.8304 +16726TIP3 H2 5571 5.427 1.675 13.608 3.5983 1.3706 0.6391 +16727TIP3 OH2 5572 10.661 8.379 14.331 0.4256 -0.5753 -0.0907 +16727TIP3 H1 5573 10.595 8.336 14.386 0.1575 -0.8985 -0.6523 +16727TIP3 H2 5574 10.618 8.457 14.298 0.1068 -1.0882 -0.9286 +16728TIP3 OH2 5575 11.628 6.856 15.425 -0.0659 0.1034 0.1054 +16728TIP3 H1 5576 11.545 6.901 15.437 0.3082 0.9276 -0.2389 +16728TIP3 H2 5577 11.605 6.765 15.407 -0.9589 0.5541 -1.1746 +16729TIP3 OH2 5578 3.838 7.446 9.294 -0.1619 -0.6655 0.9617 +16729TIP3 H1 5579 3.879 7.389 9.229 0.5379 0.2547 0.5690 +16729TIP3 H2 5580 3.900 7.449 9.366 -1.1526 -2.0762 1.9372 +16730TIP3 OH2 5581 0.693 1.823 8.410 -0.0831 -0.9704 0.3088 +16730TIP3 H1 5582 0.781 1.795 8.437 0.1594 -1.4647 -0.9504 +16730TIP3 H2 5583 0.706 1.909 8.371 -0.5107 -0.0203 2.1411 +16731TIP3 OH2 5584 2.089 6.726 12.428 0.4051 -0.7523 -0.1573 +16731TIP3 H1 5585 2.093 6.751 12.520 -0.1081 -2.7557 0.4699 +16731TIP3 H2 5586 2.147 6.650 12.421 1.0939 -0.1130 -1.6864 +16732TIP3 OH2 5587 2.625 5.159 9.447 -0.3218 -0.5721 -0.2399 +16732TIP3 H1 5588 2.605 5.240 9.494 2.0585 1.4445 -2.3799 +16732TIP3 H2 5589 2.682 5.111 9.507 -0.0495 0.3670 0.2786 +16733TIP3 OH2 5590 2.574 0.411 12.496 0.4078 0.0793 0.3557 +16733TIP3 H1 5591 2.540 0.500 12.487 -1.0724 -0.5171 -0.1527 +16733TIP3 H2 5592 2.526 0.374 12.570 -0.5842 -0.9955 -0.7893 +16734TIP3 OH2 5593 9.291 11.395 15.974 0.7616 -0.3073 -0.0331 +16734TIP3 H1 5594 9.208 11.350 15.990 0.7680 -0.0502 0.7360 +16734TIP3 H2 5595 9.325 11.354 15.894 0.9272 -1.8958 0.8129 +16735TIP3 OH2 5596 11.415 1.691 15.493 0.3497 -0.5651 0.2143 +16735TIP3 H1 5597 11.438 1.753 15.561 0.6274 -0.9124 0.4422 +16735TIP3 H2 5598 11.493 1.686 15.437 -0.1566 0.3258 -0.6022 +16736TIP3 OH2 5599 11.544 10.355 14.657 0.3730 -0.0500 -0.4256 +16736TIP3 H1 5600 11.595 10.349 14.738 1.6180 -1.5421 -1.2526 +16736TIP3 H2 5601 11.455 10.330 14.682 0.3267 1.2026 0.7765 +16737TIP3 OH2 5602 8.011 5.213 11.862 -0.5992 -0.3995 0.0736 +16737TIP3 H1 5603 8.051 5.279 11.918 2.0885 -1.8900 0.0887 +16737TIP3 H2 5604 7.917 5.221 11.879 -0.4811 3.5285 -0.1459 +16738TIP3 OH2 5605 8.675 2.533 11.374 0.3876 -0.2125 0.0071 +16738TIP3 H1 5606 8.735 2.482 11.320 -0.0482 -0.9490 0.2021 +16738TIP3 H2 5607 8.589 2.518 11.335 0.0511 -0.8185 0.9350 +16739TIP3 OH2 5608 4.784 9.254 9.644 -0.5178 -0.1218 -0.4646 +16739TIP3 H1 5609 4.748 9.166 9.634 -0.5878 -0.2120 0.4428 +16739TIP3 H2 5610 4.733 9.309 9.585 -0.6312 -0.6465 -0.8608 +16740TIP3 OH2 5611 2.155 9.699 12.479 0.7252 1.2712 -0.0386 +16740TIP3 H1 5612 2.100 9.707 12.402 0.7531 -0.6219 -0.2933 +16740TIP3 H2 5613 2.097 9.716 12.553 -0.1511 -0.3843 -0.3196 +16741TIP3 OH2 5614 6.798 7.595 14.338 0.1234 0.0537 -0.6863 +16741TIP3 H1 5615 6.894 7.603 14.340 0.1542 -0.0243 2.6956 +16741TIP3 H2 5616 6.781 7.505 14.364 -0.9062 -0.2218 -2.2101 +16742TIP3 OH2 5617 7.755 10.315 12.122 0.4615 -0.3017 -0.7356 +16742TIP3 H1 5618 7.844 10.330 12.153 0.1541 -0.9883 0.5591 +16742TIP3 H2 5619 7.717 10.402 12.113 0.8598 -0.0535 -0.0625 +16743TIP3 OH2 5620 0.065 10.079 8.853 -0.1356 -0.0539 -0.4893 +16743TIP3 H1 5621 0.024 10.159 8.886 1.1052 1.7747 -3.0980 +16743TIP3 H2 5622 -0.007 10.033 8.808 -1.1704 -1.2063 2.1218 +16744TIP3 OH2 5623 6.460 0.366 9.761 0.1681 -0.0625 -0.4439 +16744TIP3 H1 5624 6.541 0.338 9.804 1.3579 1.2086 -1.7453 +16744TIP3 H2 5625 6.463 0.322 9.676 -1.3318 -1.2539 0.0808 +16745TIP3 OH2 5626 11.239 9.834 16.145 -0.5133 -0.4991 0.3434 +16745TIP3 H1 5627 11.297 9.852 16.220 -1.5565 -1.3795 1.3921 +16745TIP3 H2 5628 11.286 9.769 16.093 0.4607 0.5103 -0.0981 +16746TIP3 OH2 5629 4.008 6.948 11.615 0.0065 0.2441 -0.3175 +16746TIP3 H1 5630 3.962 7.017 11.567 1.4431 0.3389 -1.6439 +16746TIP3 H2 5631 3.976 6.956 11.705 -0.0940 2.4655 -0.4780 +16747TIP3 OH2 5632 10.695 11.632 10.756 0.0204 0.5442 0.1986 +16747TIP3 H1 5633 10.616 11.675 10.725 0.0772 1.3798 1.1215 +16747TIP3 H2 5634 10.743 11.702 10.801 1.5741 0.2035 -0.8537 +16748TIP3 OH2 5635 6.255 1.462 16.560 0.2011 -0.1193 -0.7033 +16748TIP3 H1 5636 6.197 1.538 16.568 -0.3798 -0.5841 -0.4298 +16748TIP3 H2 5637 6.200 1.394 16.522 0.8085 -0.3107 -1.2478 +16749TIP3 OH2 5638 9.286 5.422 14.194 0.3916 0.2285 0.0081 +16749TIP3 H1 5639 9.210 5.481 14.194 1.8408 2.1997 -0.8132 +16749TIP3 H2 5640 9.261 5.351 14.136 -0.9131 0.7042 -0.0519 +16750TIP3 OH2 5641 6.658 6.940 12.595 0.1465 0.3267 0.0305 +16750TIP3 H1 5642 6.582 6.998 12.588 -1.0152 -1.2260 -0.7208 +16750TIP3 H2 5643 6.635 6.879 12.665 1.3811 0.7752 0.8566 +16751TIP3 OH2 5644 10.425 10.847 12.923 -0.0122 -0.1469 0.0424 +16751TIP3 H1 5645 10.447 10.784 12.991 0.5699 -1.1857 -1.0705 +16751TIP3 H2 5646 10.363 10.801 12.867 1.0614 -0.0505 -1.2588 +16752TIP3 OH2 5647 1.169 4.618 7.662 0.6199 -0.5736 -0.5144 +16752TIP3 H1 5648 1.093 4.598 7.716 1.5074 -1.1639 0.5759 +16752TIP3 H2 5649 1.152 4.575 7.579 -0.2148 -0.7198 -0.2753 +16753TIP3 OH2 5650 9.708 3.970 10.945 -0.3889 0.4084 0.5889 +16753TIP3 H1 5651 9.701 3.964 10.850 1.4122 -0.2684 0.4667 +16753TIP3 H2 5652 9.669 3.889 10.977 0.4809 -0.1218 0.3272 +16754TIP3 OH2 5653 2.833 2.499 8.961 0.4132 -0.5221 0.0681 +16754TIP3 H1 5654 2.741 2.480 8.981 0.0175 0.9973 -0.1930 +16754TIP3 H2 5655 2.844 2.591 8.982 1.6984 -0.4940 -0.5948 +16755TIP3 OH2 5656 4.705 3.587 9.309 0.3002 -0.1732 -0.5276 +16755TIP3 H1 5657 4.628 3.600 9.364 -0.4805 -0.5758 -1.4913 +16755TIP3 H2 5658 4.728 3.675 9.278 -0.8835 -0.2313 -1.6664 +16756TIP3 OH2 5659 2.482 2.186 10.575 0.1071 0.2411 0.6524 +16756TIP3 H1 5660 2.476 2.242 10.653 0.9925 1.1519 0.0858 +16756TIP3 H2 5661 2.564 2.139 10.585 -0.5895 -0.9231 1.0776 +16757TIP3 OH2 5662 6.085 4.522 13.100 -0.2073 -0.2009 0.0134 +16757TIP3 H1 5663 6.103 4.434 13.066 -1.3870 -1.3905 2.2098 +16757TIP3 H2 5664 5.990 4.524 13.111 -0.2208 1.4353 -0.1267 +16758TIP3 OH2 5665 1.655 3.543 8.622 0.2717 -0.0696 0.8326 +16758TIP3 H1 5666 1.561 3.539 8.638 0.3360 -0.1504 1.1930 +16758TIP3 H2 5667 1.680 3.633 8.642 -0.0293 0.4660 -0.9732 +16759TIP3 OH2 5668 5.401 7.176 15.095 -0.2634 -0.3259 0.0746 +16759TIP3 H1 5669 5.389 7.113 15.024 -0.9383 -0.5877 0.4178 +16759TIP3 H2 5670 5.346 7.251 15.072 -0.7007 -0.5257 0.4536 +16760TIP3 OH2 5671 8.823 9.584 11.235 0.4559 0.2037 -0.3783 +16760TIP3 H1 5672 8.877 9.598 11.313 0.1671 -1.8474 0.2557 +16760TIP3 H2 5673 8.868 9.516 11.186 -0.9719 -0.8021 -0.3637 +16761TIP3 OH2 5674 6.633 11.445 11.701 -0.4376 -0.6736 -1.1571 +16761TIP3 H1 5675 6.547 11.459 11.741 -0.3621 0.0105 -1.2106 +16761TIP3 H2 5676 6.620 11.466 11.609 -0.0182 0.3125 -1.0038 +16762TIP3 OH2 5677 7.283 8.537 16.082 0.0570 -0.3074 0.8679 +16762TIP3 H1 5678 7.344 8.607 16.056 -0.5859 -0.3712 -0.9508 +16762TIP3 H2 5679 7.223 8.579 16.143 1.2710 0.0146 1.8936 +16763TIP3 OH2 5680 6.948 0.119 12.158 0.4371 -0.3273 0.1176 +16763TIP3 H1 5681 7.011 0.050 12.180 -1.4259 -1.5491 2.0278 +16763TIP3 H2 5682 6.882 0.075 12.104 -1.0237 -0.2503 1.7442 +16764TIP3 OH2 5683 11.354 4.796 10.881 -0.7684 0.4833 0.7180 +16764TIP3 H1 5684 11.385 4.735 10.948 -0.9557 0.5833 0.8979 +16764TIP3 H2 5685 11.369 4.751 10.799 0.7500 0.9194 0.7323 +16765TIP3 OH2 5686 9.415 1.617 11.747 -0.0717 -0.5032 -0.0606 +16765TIP3 H1 5687 9.459 1.686 11.798 1.4725 -1.3896 -0.1246 +16765TIP3 H2 5688 9.345 1.586 11.804 -0.3920 0.6753 0.2182 +16766TIP3 OH2 5689 4.996 7.280 16.219 0.0510 0.2632 0.4301 +16766TIP3 H1 5690 4.967 7.370 16.205 -0.3490 0.1767 0.6859 +16766TIP3 H2 5691 5.081 7.289 16.262 -0.7152 0.5341 1.9474 +16767TIP3 OH2 5692 5.361 5.592 12.379 0.0895 -0.1622 -0.9354 +16767TIP3 H1 5693 5.284 5.561 12.427 0.5897 -1.3934 -0.9077 +16767TIP3 H2 5694 5.435 5.570 12.435 0.4657 1.2267 -0.8573 +16768TIP3 OH2 5695 0.700 6.952 10.335 -0.1927 0.3279 0.0902 +16768TIP3 H1 5696 0.775 6.990 10.289 -1.5164 2.5629 -0.3843 +16768TIP3 H2 5697 0.628 6.957 10.272 -0.8038 -1.6676 0.5676 +16769TIP3 OH2 5698 1.337 10.088 14.038 0.1837 -0.4984 -0.0863 +16769TIP3 H1 5699 1.404 10.020 14.032 1.7067 0.8625 0.5580 +16769TIP3 H2 5700 1.386 10.170 14.043 -1.5521 0.5877 0.1895 +16770TIP3 OH2 5701 10.313 5.992 13.384 0.3111 -0.2346 -0.0110 +16770TIP3 H1 5702 10.391 6.018 13.432 0.5154 -0.2054 -0.3584 +16770TIP3 H2 5703 10.332 6.014 13.293 -0.1815 -0.0355 -0.0681 +16771TIP3 OH2 5704 10.577 10.301 15.777 0.0179 0.5207 -0.1035 +16771TIP3 H1 5705 10.620 10.351 15.847 -1.1748 0.3852 0.7655 +16771TIP3 H2 5706 10.642 10.236 15.750 -0.2382 -0.9695 2.5110 +16772TIP3 OH2 5707 4.585 9.670 15.182 -0.1225 0.0741 0.1972 +16772TIP3 H1 5708 4.572 9.764 15.174 -1.8719 -0.1376 0.3243 +16772TIP3 H2 5709 4.517 9.631 15.128 -0.3996 -1.1230 1.3486 +16773TIP3 OH2 5710 6.211 0.226 8.201 0.1648 -0.0674 0.0376 +16773TIP3 H1 5711 6.206 0.321 8.204 2.5960 0.1165 -0.4530 +16773TIP3 H2 5712 6.174 0.202 8.116 -1.1937 0.3383 0.4902 +16774TIP3 OH2 5713 2.810 6.614 6.817 -0.5125 0.0934 0.2507 +16774TIP3 H1 5714 2.747 6.682 6.839 0.1144 1.0389 -0.7340 +16774TIP3 H2 5715 2.891 6.642 6.860 -0.4468 -0.4281 0.4629 +16775TIP3 OH2 5716 3.198 3.931 13.512 -0.9906 -0.0911 0.3747 +16775TIP3 H1 5717 3.251 3.863 13.553 -0.1077 0.0655 -0.4885 +16775TIP3 H2 5718 3.156 3.888 13.438 -0.2800 0.3367 -0.2876 +16776TIP3 OH2 5719 4.217 8.305 15.439 0.1787 -0.0115 -0.4917 +16776TIP3 H1 5720 4.160 8.317 15.515 -1.0933 -1.1285 -1.2292 +16776TIP3 H2 5721 4.253 8.392 15.423 -0.4320 0.4867 0.6807 +16777TIP3 OH2 5722 9.626 0.916 12.019 -0.1651 0.0009 -0.1951 +16777TIP3 H1 5723 9.595 1.006 12.008 -0.9121 -0.1910 0.2279 +16777TIP3 H2 5724 9.550 0.869 12.052 0.4120 -0.6396 0.2470 +16778TIP3 OH2 5725 5.914 6.867 8.731 -0.5071 -0.0029 0.5126 +16778TIP3 H1 5726 6.010 6.874 8.735 -0.3775 -1.9250 1.5891 +16778TIP3 H2 5727 5.898 6.779 8.697 -1.9233 0.3765 0.1313 +16779TIP3 OH2 5728 9.996 4.278 10.795 0.0032 -0.1157 -0.6987 +16779TIP3 H1 5729 9.942 4.355 10.781 0.4244 0.5714 1.1031 +16779TIP3 H2 5730 10.083 4.303 10.762 -0.0881 -0.1752 -0.9842 +16780TIP3 OH2 5731 8.403 6.718 9.248 -0.0660 -0.1114 -0.5101 +16780TIP3 H1 5732 8.449 6.778 9.307 -0.1595 -0.2127 -0.3326 +16780TIP3 H2 5733 8.464 6.646 9.233 -0.8587 -1.2017 1.2507 +16781TIP3 OH2 5734 7.871 0.237 8.945 -0.0174 -0.3092 0.2854 +16781TIP3 H1 5735 7.788 0.269 8.982 -0.2099 0.5697 -0.8588 +16781TIP3 H2 5736 7.911 0.314 8.906 0.7347 -0.9866 -0.3063 +16782TIP3 OH2 5737 4.209 8.093 8.899 0.1022 0.2511 0.2681 +16782TIP3 H1 5738 4.269 8.145 8.845 0.4572 -0.5077 -0.0833 +16782TIP3 H2 5739 4.263 8.022 8.933 -0.3652 0.1409 0.7848 +16783TIP3 OH2 5740 11.557 4.338 10.640 -0.5497 -0.5198 -0.6352 +16783TIP3 H1 5741 11.586 4.323 10.550 -0.8259 -0.9615 -0.6565 +16783TIP3 H2 5742 11.495 4.267 10.657 -1.4429 0.2693 -0.5096 +16784TIP3 OH2 5743 10.525 10.485 9.470 0.2513 -0.7100 0.4353 +16784TIP3 H1 5744 10.600 10.543 9.455 1.0195 -0.8628 3.1765 +16784TIP3 H2 5745 10.557 10.398 9.448 0.5832 -0.6527 0.6822 +16785TIP3 OH2 5746 2.295 4.060 12.820 -0.1448 -0.1179 -0.0309 +16785TIP3 H1 5747 2.214 4.043 12.772 1.0778 0.7600 -2.6039 +16785TIP3 H2 5748 2.269 4.117 12.892 -1.5603 2.2139 -2.2097 +16786TIP3 OH2 5749 6.019 0.549 10.199 -0.6749 0.2487 0.0552 +16786TIP3 H1 5750 6.042 0.488 10.129 -1.6158 -1.1139 0.8713 +16786TIP3 H2 5751 5.978 0.493 10.266 1.1381 1.2979 2.1723 +16787TIP3 OH2 5752 8.269 2.984 16.025 -0.6854 -0.4193 0.4448 +16787TIP3 H1 5753 8.253 2.892 16.044 -2.3363 0.0259 1.4040 +16787TIP3 H2 5754 8.251 2.992 15.931 -0.8343 -1.0192 0.4186 +16788TIP3 OH2 5755 11.214 1.044 13.630 -0.5602 0.2617 0.0836 +16788TIP3 H1 5756 11.263 0.962 13.623 -0.9683 -0.1105 1.2744 +16788TIP3 H2 5757 11.199 1.071 13.540 1.1510 -0.0197 -0.3329 +16789TIP3 OH2 5758 11.070 4.470 13.087 -0.6578 0.1224 -0.2416 +16789TIP3 H1 5759 11.157 4.478 13.048 0.1886 0.3981 1.5992 +16789TIP3 H2 5760 11.087 4.460 13.181 -2.6206 0.2785 0.1645 +16790TIP3 OH2 5761 3.835 3.202 9.881 -0.3014 0.6085 -0.2544 +16790TIP3 H1 5762 3.892 3.194 9.957 1.7334 -1.3521 -1.8605 +16790TIP3 H2 5763 3.845 3.293 9.853 -1.7647 1.6236 2.2148 +16791TIP3 OH2 5764 9.150 1.898 14.011 0.2685 0.0514 0.5105 +16791TIP3 H1 5765 9.084 1.902 13.942 1.0152 3.1950 -0.1736 +16791TIP3 H2 5766 9.110 1.944 14.085 0.9004 0.1323 0.8078 +16792TIP3 OH2 5767 5.844 11.345 9.914 -0.0445 0.2841 0.4236 +16792TIP3 H1 5768 5.880 11.305 9.994 0.7647 -1.9300 -0.9636 +16792TIP3 H2 5769 5.804 11.272 9.867 -0.4901 1.5460 -1.2212 +16793TIP3 OH2 5770 2.922 11.051 12.611 -0.9473 -0.8131 0.1195 +16793TIP3 H1 5771 3.000 11.105 12.599 -1.0919 -0.7204 -0.4398 +16793TIP3 H2 5772 2.924 11.025 12.703 0.6881 -2.2586 -0.2744 +16794TIP3 OH2 5773 3.099 10.893 11.190 -0.0938 0.2471 -0.4538 +16794TIP3 H1 5774 3.028 10.878 11.252 -0.0375 -2.0197 -0.8597 +16794TIP3 H2 5775 3.055 10.922 11.110 -0.9371 -3.2798 -1.4443 +16795TIP3 OH2 5776 7.699 8.005 9.387 0.5322 0.1349 -0.2066 +16795TIP3 H1 5777 7.629 7.959 9.434 0.0685 0.6452 -0.3854 +16795TIP3 H2 5778 7.772 7.943 9.386 0.0752 -0.4157 -0.0333 +16796TIP3 OH2 5779 8.721 2.862 12.475 -0.0362 -0.3368 -0.5415 +16796TIP3 H1 5780 8.722 2.768 12.458 -0.8248 -0.4945 0.2026 +16796TIP3 H2 5781 8.783 2.874 12.548 -1.1509 -0.5242 0.4574 +16797TIP3 OH2 5782 6.074 9.835 16.047 0.0245 0.4773 -0.4477 +16797TIP3 H1 5783 6.007 9.841 15.979 -1.3598 0.4619 0.8602 +16797TIP3 H2 5784 6.155 9.820 15.999 -0.8142 1.0015 -2.1170 +16798TIP3 OH2 5785 3.670 1.992 14.664 0.0487 0.2743 0.9483 +16798TIP3 H1 5786 3.735 2.034 14.721 0.4793 0.2556 0.4826 +16798TIP3 H2 5787 3.625 2.065 14.621 2.5322 0.3737 -1.8351 +16799TIP3 OH2 5788 1.191 2.226 10.303 -0.1469 0.3921 -0.2157 +16799TIP3 H1 5789 1.210 2.250 10.393 -0.7114 -0.1133 0.0407 +16799TIP3 H2 5790 1.096 2.221 10.299 -0.1060 -0.0404 -0.7245 +16800TIP3 OH2 5791 0.650 9.111 12.395 0.1399 0.0041 -0.1536 +16800TIP3 H1 5792 0.573 9.055 12.402 -0.5639 1.0616 1.2455 +16800TIP3 H2 5793 0.647 9.164 12.475 0.6877 2.1013 -1.4548 +16801TIP3 OH2 5794 5.803 6.867 10.921 -0.6323 -0.0061 -0.0526 +16801TIP3 H1 5795 5.872 6.814 10.960 -1.3880 -0.7628 0.2812 +16801TIP3 H2 5796 5.743 6.885 10.993 -0.5692 1.0207 -0.2433 +16802TIP3 OH2 5797 11.084 9.339 14.582 0.2435 -0.3298 0.1688 +16802TIP3 H1 5798 11.047 9.314 14.497 1.8592 -0.2525 -0.5875 +16802TIP3 H2 5799 11.163 9.388 14.560 0.8693 -0.5972 1.7333 +16803TIP3 OH2 5800 9.546 10.225 10.866 -0.4991 -0.0367 -0.0955 +16803TIP3 H1 5801 9.479 10.171 10.907 -2.1612 0.4036 -2.0743 +16803TIP3 H2 5802 9.517 10.315 10.880 0.8687 0.2905 0.8902 +16804TIP3 OH2 5803 7.251 6.571 7.973 0.4227 0.1178 0.0550 +16804TIP3 H1 5804 7.244 6.552 8.067 -1.9734 -0.8589 -0.2457 +16804TIP3 H2 5805 7.163 6.597 7.947 0.6910 -0.9262 -2.1845 +16805TIP3 OH2 5806 7.351 8.426 12.096 -0.4438 0.6340 -0.0256 +16805TIP3 H1 5807 7.325 8.384 12.178 0.2499 1.5807 0.7051 +16805TIP3 H2 5808 7.295 8.503 12.091 -1.7092 -0.3359 -1.3558 +16806TIP3 OH2 5809 2.672 0.496 14.957 0.3484 0.5535 -0.0959 +16806TIP3 H1 5810 2.601 0.504 14.893 -0.2384 1.9516 0.6858 +16806TIP3 H2 5811 2.719 0.580 14.951 1.4307 -0.0235 0.0017 +16807TIP3 OH2 5812 5.472 11.671 14.151 -0.0890 -0.1632 0.2239 +16807TIP3 H1 5813 5.402 11.605 14.154 0.0306 -0.3021 -0.0738 +16807TIP3 H2 5814 5.507 11.672 14.240 0.8845 -1.5537 -0.1067 +16808TIP3 OH2 5815 0.663 2.033 9.198 -0.0712 1.0589 -0.3914 +16808TIP3 H1 5816 0.585 1.991 9.162 0.1029 1.2822 -1.0308 +16808TIP3 H2 5817 0.630 2.106 9.250 -0.3670 0.2700 0.5563 +16809TIP3 OH2 5818 8.424 10.873 15.151 0.3185 -0.0429 0.5046 +16809TIP3 H1 5819 8.485 10.810 15.191 -0.1787 -0.0333 1.2827 +16809TIP3 H2 5820 8.338 10.846 15.181 -0.0352 0.2028 -0.2601 +16810TIP3 OH2 5821 6.762 5.577 9.457 -0.1283 -0.2462 -0.3109 +16810TIP3 H1 5822 6.806 5.660 9.441 1.9461 -0.7027 2.2893 +16810TIP3 H2 5823 6.673 5.590 9.425 0.6363 2.3356 -1.5951 +16811TIP3 OH2 5824 11.358 4.594 10.642 0.0458 -0.3555 0.0005 +16811TIP3 H1 5825 11.401 4.515 10.611 -0.7089 -1.5178 1.7725 +16811TIP3 H2 5826 11.278 4.564 10.685 -1.1608 1.5272 -0.7649 +16812TIP3 OH2 5827 10.126 1.155 10.266 0.0206 0.2213 0.1220 +16812TIP3 H1 5828 10.061 1.122 10.204 2.2213 -2.9138 -0.8052 +16812TIP3 H2 5829 10.076 1.172 10.346 -2.2139 -0.0774 -1.1206 +16813TIP3 OH2 5830 3.527 10.573 8.856 0.4027 -0.2219 0.5534 +16813TIP3 H1 5831 3.451 10.559 8.800 1.4582 -2.0258 -0.5582 +16813TIP3 H2 5832 3.495 10.628 8.928 -2.1253 -1.5344 0.5399 +16814TIP3 OH2 5833 10.976 5.792 11.554 -0.0912 -0.0471 -0.0957 +16814TIP3 H1 5834 10.914 5.737 11.507 -0.7286 0.7163 -0.1735 +16814TIP3 H2 5835 11.062 5.757 11.531 -0.4887 -1.1857 0.0930 +16815TIP3 OH2 5836 3.102 3.197 14.188 -0.3734 -0.1257 0.4583 +16815TIP3 H1 5837 3.168 3.129 14.178 -0.0729 0.3610 -1.0593 +16815TIP3 H2 5838 3.019 3.149 14.191 -0.1657 -0.5684 -0.5947 +16816TIP3 OH2 5839 0.777 6.896 8.242 -0.0456 -0.1430 0.0069 +16816TIP3 H1 5840 0.829 6.939 8.175 -0.9729 0.0720 -0.5858 +16816TIP3 H2 5841 0.781 6.803 8.220 -1.4930 0.0431 -1.2084 +16817TIP3 OH2 5842 3.102 0.878 12.241 0.0671 0.6700 -0.3552 +16817TIP3 H1 5843 3.166 0.850 12.176 1.2563 -2.6864 2.0139 +16817TIP3 H2 5844 3.017 0.854 12.204 0.7761 -2.0430 -0.3927 +16818TIP3 OH2 5845 6.220 6.340 8.558 0.2596 -0.9459 -0.4660 +16818TIP3 H1 5846 6.259 6.327 8.472 0.3833 -0.5698 -0.4679 +16818TIP3 H2 5847 6.187 6.254 8.583 0.1735 -1.0433 -0.9149 +16819TIP3 OH2 5848 1.322 5.652 11.683 -0.1098 -0.1383 -0.6971 +16819TIP3 H1 5849 1.409 5.617 11.663 -0.9186 -3.3249 0.7566 +16819TIP3 H2 5850 1.270 5.632 11.605 0.1590 0.7598 -1.1202 +16820TIP3 OH2 5851 1.393 8.617 11.677 -0.0130 -0.3080 -0.5725 +16820TIP3 H1 5852 1.299 8.613 11.658 -0.2785 -1.6492 0.8262 +16820TIP3 H2 5853 1.425 8.529 11.657 0.4854 -0.5254 1.0366 +16821TIP3 OH2 5854 10.281 0.552 7.723 -0.0171 0.4111 -0.7482 +16821TIP3 H1 5855 10.290 0.624 7.660 -0.2845 -0.0104 -1.2742 +16821TIP3 H2 5856 10.190 0.560 7.755 0.9699 2.5419 1.9646 +16822TIP3 OH2 5857 4.840 7.153 15.055 -0.1696 -0.1901 -0.0732 +16822TIP3 H1 5858 4.805 7.228 15.007 -0.0484 -0.9674 -1.4013 +16822TIP3 H2 5859 4.877 7.096 14.988 3.1389 0.2915 1.1485 +16823TIP3 OH2 5860 9.709 7.572 14.901 -0.0761 -0.0720 0.5244 +16823TIP3 H1 5861 9.679 7.504 14.840 -0.4108 0.3535 0.2156 +16823TIP3 H2 5862 9.726 7.524 14.982 -0.2058 -0.5473 0.2777 +16824TIP3 OH2 5863 2.247 2.723 11.079 -0.0918 -0.9990 -0.4051 +16824TIP3 H1 5864 2.231 2.817 11.069 -0.8310 -0.8500 1.7000 +16824TIP3 H2 5865 2.161 2.683 11.067 -0.1826 -1.1802 0.7087 +16825TIP3 OH2 5866 10.940 0.739 8.315 0.4856 -0.3030 -0.3813 +16825TIP3 H1 5867 10.900 0.764 8.232 -2.3517 1.0545 1.2451 +16825TIP3 H2 5868 10.898 0.795 8.380 2.2476 -1.6181 2.0634 +16826TIP3 OH2 5869 0.580 9.203 8.752 0.1072 0.1557 0.4082 +16826TIP3 H1 5870 0.594 9.298 8.751 1.2242 0.0314 1.3578 +16826TIP3 H2 5871 0.597 9.178 8.843 0.6956 -1.0710 -0.0246 +16827TIP3 OH2 5872 11.153 10.885 10.333 0.1407 -0.5546 -0.1228 +16827TIP3 H1 5873 11.214 10.896 10.260 -0.6026 2.1078 -0.4314 +16827TIP3 H2 5874 11.082 10.833 10.297 0.5448 -0.6388 -0.8141 +16828TIP3 OH2 5875 5.727 2.166 9.133 -0.4664 0.0486 -0.2840 +16828TIP3 H1 5876 5.740 2.071 9.129 -0.9582 -0.0890 1.0531 +16828TIP3 H2 5877 5.670 2.185 9.058 -1.4748 -0.9164 0.2106 +16829TIP3 OH2 5878 0.102 2.990 11.601 -0.0313 -0.2329 0.1063 +16829TIP3 H1 5879 0.185 3.013 11.641 -0.9657 1.0777 1.3579 +16829TIP3 H2 5880 0.067 3.072 11.567 -1.7440 -0.3469 1.4205 +16830TIP3 OH2 5881 3.391 4.427 12.657 -0.1200 0.9135 0.5259 +16830TIP3 H1 5882 3.480 4.400 12.636 -0.4081 0.9443 -0.8218 +16830TIP3 H2 5883 3.375 4.502 12.600 -0.8616 1.1594 1.0518 +16831TIP3 OH2 5884 6.870 6.577 11.100 0.5152 -0.0959 0.3074 +16831TIP3 H1 5885 6.903 6.666 11.111 0.5379 -0.2215 1.2824 +16831TIP3 H2 5886 6.940 6.531 11.052 -0.1601 0.7993 -1.6486 +16832TIP3 OH2 5887 10.012 10.629 9.500 -0.1805 -0.1259 -0.1217 +16832TIP3 H1 5888 9.934 10.684 9.509 -0.4363 -0.6795 1.2361 +16832TIP3 H2 5889 10.051 10.657 9.417 -1.0762 1.1012 -0.1594 +16833TIP3 OH2 5890 7.761 3.949 10.472 0.8560 -0.3261 -0.0584 +16833TIP3 H1 5891 7.692 4.004 10.434 0.6077 0.2278 1.1476 +16833TIP3 H2 5892 7.781 3.991 10.556 2.6758 -0.4752 -0.3899 +16834TIP3 OH2 5893 6.584 1.710 11.927 -0.4098 -0.2950 -0.0180 +16834TIP3 H1 5894 6.612 1.763 12.001 -0.2989 1.2834 -1.1308 +16834TIP3 H2 5895 6.532 1.639 11.966 0.6626 -0.2195 1.6355 +16835TIP3 OH2 5896 3.187 6.608 11.550 -0.0097 -0.1981 0.1534 +16835TIP3 H1 5897 3.256 6.563 11.600 -0.3397 0.8181 1.6147 +16835TIP3 H2 5898 3.108 6.558 11.568 0.2546 -1.1619 -1.2429 +16836TIP3 OH2 5899 3.315 6.560 15.015 -0.0222 0.2012 0.3642 +16836TIP3 H1 5900 3.297 6.641 15.063 1.1407 1.4712 -1.2301 +16836TIP3 H2 5901 3.307 6.491 15.080 0.3141 1.7325 2.1028 +16837TIP3 OH2 5902 2.873 2.345 10.095 -0.4465 -0.0579 -0.2146 +16837TIP3 H1 5903 2.910 2.290 10.164 -1.0922 -1.0432 -0.6289 +16837TIP3 H2 5904 2.916 2.315 10.015 -0.9081 -0.0697 -0.4641 +16838TIP3 OH2 5905 4.515 1.897 14.373 -0.1475 0.0028 0.2001 +16838TIP3 H1 5906 4.531 1.819 14.426 -3.9567 -0.8639 0.3743 +16838TIP3 H2 5907 4.490 1.863 14.287 -1.1044 1.0412 0.0446 +16839TIP3 OH2 5908 6.939 2.859 8.405 -0.1624 -0.4884 -0.4845 +16839TIP3 H1 5909 6.989 2.939 8.386 -0.5306 0.2002 1.2522 +16839TIP3 H2 5910 7.006 2.792 8.418 0.3423 0.3388 1.4287 +16840TIP3 OH2 5911 11.438 2.850 11.968 0.5727 0.2002 -0.0500 +16840TIP3 H1 5912 11.344 2.869 11.974 0.3117 -1.2998 1.7427 +16840TIP3 H2 5913 11.443 2.769 11.916 1.0179 0.9677 -1.2462 +16841TIP3 OH2 5914 4.388 9.435 8.917 -0.0112 0.1347 -0.3265 +16841TIP3 H1 5915 4.401 9.519 8.962 1.3022 -0.3718 0.2918 +16841TIP3 H2 5916 4.413 9.454 8.826 0.4309 0.3911 -0.1605 +16842TIP3 OH2 5917 3.663 3.701 12.544 0.2398 0.2717 -0.4265 +16842TIP3 H1 5918 3.640 3.694 12.637 -0.6029 -0.2960 -0.6605 +16842TIP3 H2 5919 3.645 3.792 12.521 -1.0097 0.0599 -0.3796 +16843TIP3 OH2 5920 8.436 1.385 10.532 0.0152 0.1349 0.3826 +16843TIP3 H1 5921 8.481 1.367 10.449 -0.3552 -0.9770 0.4012 +16843TIP3 H2 5922 8.473 1.321 10.593 2.1243 2.5196 1.8163 +16844TIP3 OH2 5923 8.292 11.555 7.920 0.4903 0.0295 -0.2700 +16844TIP3 H1 5924 8.197 11.549 7.914 0.4017 0.5454 0.4789 +16844TIP3 H2 5925 8.321 11.571 7.830 0.1096 -2.8510 -1.0275 +16845TIP3 OH2 5926 8.534 11.294 13.420 -0.4569 -0.0864 -0.3278 +16845TIP3 H1 5927 8.618 11.256 13.395 1.3774 2.8119 0.8728 +16845TIP3 H2 5928 8.518 11.363 13.356 -1.1829 0.3463 0.2994 +16846TIP3 OH2 5929 0.423 5.423 10.237 0.0207 -0.0862 -0.5838 +16846TIP3 H1 5930 0.398 5.330 10.235 0.3353 -0.1813 -0.2551 +16846TIP3 H2 5931 0.350 5.468 10.195 -0.9703 -0.3105 0.7971 +16847TIP3 OH2 5932 0.085 1.853 14.862 0.4237 0.1311 -0.4873 +16847TIP3 H1 5933 0.086 1.758 14.850 -2.4826 -0.0739 0.1544 +16847TIP3 H2 5934 0.099 1.888 14.774 2.0433 -0.8401 -0.6485 +16848TIP3 OH2 5935 8.472 5.654 9.887 0.8836 -0.1118 -0.3828 +16848TIP3 H1 5936 8.391 5.602 9.888 -0.5770 2.0033 1.0653 +16848TIP3 H2 5937 8.521 5.622 9.963 0.0888 0.4040 0.3783 +16849TIP3 OH2 5938 5.320 0.321 15.217 0.2889 0.1079 -0.5860 +16849TIP3 H1 5939 5.397 0.332 15.274 0.3151 0.2559 -0.6477 +16849TIP3 H2 5940 5.246 0.344 15.273 0.3431 0.5900 -0.7101 +16850TIP3 OH2 5941 2.375 1.060 10.703 0.5144 -0.1892 -0.2200 +16850TIP3 H1 5942 2.289 1.083 10.668 0.6881 0.6392 -0.1224 +16850TIP3 H2 5943 2.366 1.071 10.797 0.6653 -0.3205 -0.1906 +16851TIP3 OH2 5944 0.336 11.272 15.282 0.9246 -0.7669 -0.1652 +16851TIP3 H1 5945 0.257 11.222 15.301 0.6149 -0.8733 -1.5690 +16851TIP3 H2 5946 0.306 11.363 15.278 0.9997 -0.7381 -0.0625 +16852TIP3 OH2 5947 9.599 0.840 8.966 -0.3345 0.0907 0.2792 +16852TIP3 H1 5948 9.527 0.794 8.922 -0.4627 0.2433 0.3280 +16852TIP3 H2 5949 9.569 0.850 9.057 -0.0002 -0.3815 0.4536 +16853TIP3 OH2 5950 5.496 3.032 12.668 -0.2609 -0.2036 -0.4076 +16853TIP3 H1 5951 5.438 3.068 12.601 -1.8949 -1.4745 0.2505 +16853TIP3 H2 5952 5.460 3.063 12.751 -0.1397 -1.1718 0.0287 +16854TIP3 OH2 5953 10.270 7.902 8.871 0.2933 -0.2336 0.0088 +16854TIP3 H1 5954 10.244 7.850 8.795 0.0586 0.0273 -0.0951 +16854TIP3 H2 5955 10.223 7.985 8.860 -0.8321 -0.6771 1.1384 +16855TIP3 OH2 5956 11.452 11.237 15.073 -0.4005 -0.3605 -0.2693 +16855TIP3 H1 5957 11.397 11.250 14.996 0.7941 0.8964 -0.9504 +16855TIP3 H2 5958 11.416 11.159 15.115 -3.5399 1.0990 0.0792 +16856TIP3 OH2 5959 8.681 1.449 10.301 -0.3674 0.3849 0.2895 +16856TIP3 H1 5960 8.746 1.473 10.236 -1.8980 2.6621 -0.5225 +16856TIP3 H2 5961 8.722 1.469 10.385 1.0623 -1.1650 0.0234 +16857TIP3 OH2 5962 3.671 10.258 8.208 -0.6697 -0.4385 0.2502 +16857TIP3 H1 5963 3.668 10.354 8.200 0.2172 -0.4697 -0.6808 +16857TIP3 H2 5964 3.579 10.231 8.207 -0.8920 0.3055 -1.0094 +16858TIP3 OH2 5965 2.267 10.445 14.874 -0.1214 -0.0690 -0.9119 +16858TIP3 H1 5966 2.201 10.507 14.903 -1.2977 -1.2762 -0.9484 +16858TIP3 H2 5967 2.303 10.485 14.794 -0.3599 0.8734 -0.5646 +16859TIP3 OH2 5968 1.955 8.991 8.387 0.4891 0.2527 0.8334 +16859TIP3 H1 5969 1.990 8.910 8.349 0.9683 0.5618 0.6151 +16859TIP3 H2 5970 1.888 9.019 8.325 1.1205 0.6396 0.3117 +16860TIP3 OH2 5971 3.949 9.959 9.995 0.1466 -0.2381 0.4671 +16860TIP3 H1 5972 4.038 9.932 10.018 0.4019 -0.0281 -0.2426 +16860TIP3 H2 5973 3.949 9.959 9.899 -0.7563 -0.6971 0.4605 +16861TIP3 OH2 5974 9.277 5.320 12.205 0.0285 0.1496 0.2830 +16861TIP3 H1 5975 9.318 5.316 12.119 -0.8163 -1.3094 -0.0847 +16861TIP3 H2 5976 9.272 5.229 12.233 -0.3153 0.5549 1.5978 +16862TIP3 OH2 5977 4.717 11.016 11.639 -0.4950 -0.2397 -0.0553 +16862TIP3 H1 5978 4.767 11.072 11.579 -0.6719 0.2483 0.2399 +16862TIP3 H2 5979 4.625 11.032 11.615 -0.5065 -1.5827 -0.9905 +16863TIP3 OH2 5980 8.990 6.490 12.088 -0.3231 -0.3780 0.9638 +16863TIP3 H1 5981 8.993 6.486 12.183 0.3816 0.0921 0.9678 +16863TIP3 H2 5982 8.902 6.522 12.068 -0.5736 -0.7668 1.4389 +16864TIP3 OH2 5983 3.327 3.248 13.099 -0.7449 -0.2091 -0.5383 +16864TIP3 H1 5984 3.240 3.210 13.116 -0.1873 -2.3099 -1.9969 +16864TIP3 H2 5985 3.378 3.225 13.177 -0.1350 -3.6243 -1.7686 +16865TIP3 OH2 5986 4.668 3.011 12.642 -0.0739 -0.2650 -0.0581 +16865TIP3 H1 5987 4.727 2.997 12.568 -0.2927 0.1947 -0.3273 +16865TIP3 H2 5988 4.719 2.987 12.719 0.7626 0.9317 -0.2134 +16866TIP3 OH2 5989 9.839 1.868 12.591 -0.4340 0.0969 -0.6326 +16866TIP3 H1 5990 9.782 1.835 12.660 -1.2979 1.8394 -0.4633 +16866TIP3 H2 5991 9.922 1.822 12.603 -0.8409 -0.2385 1.0233 +16867TIP3 OH2 5992 0.812 4.165 13.829 0.1303 0.0711 0.2223 +16867TIP3 H1 5993 0.809 4.178 13.734 -0.3212 -1.8893 -0.0747 +16867TIP3 H2 5994 0.904 4.178 13.852 0.1030 1.4344 -0.3054 +16868TIP3 OH2 5995 8.046 0.515 15.624 -0.0422 0.4434 -0.0886 +16868TIP3 H1 5996 8.108 0.506 15.696 -1.7537 0.1806 1.4187 +16868TIP3 H2 5997 8.054 0.432 15.576 0.6152 0.3328 0.1981 +16869TIP3 OH2 5998 5.210 5.575 14.887 0.0530 0.0616 -0.1996 +16869TIP3 H1 5999 5.117 5.555 14.883 0.1092 -0.5382 1.1421 +16869TIP3 H2 6000 5.251 5.509 14.831 -0.2503 -0.2159 -0.0962 +16870TIP3 OH2 6001 8.095 10.198 12.738 -0.1100 0.6360 -0.2743 +16870TIP3 H1 6002 8.115 10.172 12.649 -1.5779 0.0355 -0.4432 +16870TIP3 H2 6003 8.061 10.119 12.780 0.1089 1.0289 0.6854 +16871TIP3 OH2 6004 11.192 7.916 10.057 -0.1863 -0.7115 0.4329 +16871TIP3 H1 6005 11.227 7.992 10.105 -1.4936 0.0520 0.2382 +16871TIP3 H2 6006 11.099 7.936 10.046 -0.1975 -1.5087 -1.2207 +16872TIP3 OH2 6007 7.687 0.180 13.940 -0.1221 -0.2675 0.1768 +16872TIP3 H1 6008 7.684 0.129 14.021 -0.9208 -0.4380 0.0474 +16872TIP3 H2 6009 7.650 0.122 13.873 -4.3957 1.5675 0.6505 +16873TIP3 OH2 6010 8.388 4.461 8.886 0.0411 0.4971 0.3601 +16873TIP3 H1 6011 8.293 4.466 8.875 -0.1549 -1.3156 0.8660 +16873TIP3 H2 6012 8.423 4.523 8.823 -1.4669 0.7021 -0.3180 +16874TIP3 OH2 6013 5.290 8.514 11.587 -0.5790 0.1641 -0.6049 +16874TIP3 H1 6014 5.247 8.525 11.502 -0.5236 1.4239 -0.4881 +16874TIP3 H2 6015 5.382 8.535 11.569 -0.8119 1.8947 0.0390 +16875TIP3 OH2 6016 7.680 2.318 15.081 0.2563 0.1171 -0.3617 +16875TIP3 H1 6017 7.595 2.281 15.059 0.4124 -0.2207 -0.4017 +16875TIP3 H2 6018 7.689 2.394 15.024 -0.7744 1.1952 0.8377 +16876TIP3 OH2 6019 3.817 9.857 14.923 0.0640 -0.0502 -0.2328 +16876TIP3 H1 6020 3.825 9.836 14.830 -1.9045 0.2314 -0.5271 +16876TIP3 H2 6021 3.900 9.830 14.962 0.9754 -0.0712 -2.0831 +16877TIP3 OH2 6022 8.716 3.960 15.660 0.3772 -0.1252 -0.3242 +16877TIP3 H1 6023 8.657 3.995 15.727 2.2152 -0.0504 1.3399 +16877TIP3 H2 6024 8.671 3.976 15.577 -1.5300 0.6808 0.8054 +16878TIP3 OH2 6025 4.075 10.178 11.965 -0.5876 0.4674 0.3701 +16878TIP3 H1 6026 4.143 10.245 11.979 0.1218 -0.6427 2.7366 +16878TIP3 H2 6027 4.014 10.190 12.038 -1.5264 -0.2270 -0.2803 +16879TIP3 OH2 6028 6.593 9.978 10.793 0.9175 -0.5082 0.0427 +16879TIP3 H1 6029 6.618 9.889 10.768 -0.2420 -0.9031 0.2623 +16879TIP3 H2 6030 6.676 10.021 10.814 1.5700 -1.2732 -0.8966 +16880TIP3 OH2 6031 6.482 10.066 7.512 -0.4457 0.3926 -0.3294 +16880TIP3 H1 6032 6.435 9.983 7.509 -0.9178 0.5945 0.9271 +16880TIP3 H2 6033 6.422 10.126 7.556 1.0588 0.5881 1.5988 +16881TIP3 OH2 6034 0.762 9.124 13.669 0.1460 0.0492 -0.1427 +16881TIP3 H1 6035 0.708 9.061 13.715 -0.4176 0.7528 0.1779 +16881TIP3 H2 6036 0.819 9.161 13.736 1.1785 -0.8236 -0.5115 +16882TIP3 OH2 6037 6.370 4.511 11.893 0.3523 -0.1119 0.1645 +16882TIP3 H1 6038 6.402 4.521 11.803 1.2601 -0.7102 0.4042 +16882TIP3 H2 6039 6.362 4.601 11.926 -0.5379 0.1335 -0.6875 +16883TIP3 OH2 6040 9.113 9.178 8.411 -0.1647 -0.1325 -0.2263 +16883TIP3 H1 6041 9.131 9.115 8.480 1.6712 0.6463 0.0787 +16883TIP3 H2 6042 9.054 9.242 8.450 0.1698 -0.1737 0.3503 +16884TIP3 OH2 6043 6.925 4.332 13.440 -0.3248 0.0789 -0.3818 +16884TIP3 H1 6044 6.882 4.289 13.366 -0.1955 1.0727 -1.0464 +16884TIP3 H2 6045 6.873 4.410 13.457 0.3045 0.4609 -0.1717 +16885TIP3 OH2 6046 9.890 7.328 14.388 -0.5890 0.3030 -0.6247 +16885TIP3 H1 6047 9.946 7.251 14.394 -0.0851 0.7088 -0.0181 +16885TIP3 H2 6048 9.920 7.373 14.310 -2.3125 -1.2016 -2.2631 +16886TIP3 OH2 6049 2.070 10.973 12.379 0.2746 -0.3521 -0.0537 +16886TIP3 H1 6050 2.151 11.007 12.342 1.9889 -1.9332 1.9869 +16886TIP3 H2 6051 2.064 11.012 12.466 -0.3173 -1.4333 0.4129 +16887TIP3 OH2 6052 5.373 6.403 14.636 -0.0910 0.4167 -0.1331 +16887TIP3 H1 6053 5.312 6.462 14.680 0.8809 0.4814 1.2088 +16887TIP3 H2 6054 5.398 6.449 14.556 -1.3042 0.6537 -0.3966 +16888TIP3 OH2 6055 10.578 4.840 8.289 0.0891 0.7773 -0.2244 +16888TIP3 H1 6056 10.673 4.832 8.299 -0.0367 -0.4340 0.0990 +16888TIP3 H2 6057 10.564 4.849 8.195 0.4509 -0.3702 -0.4020 +16889TIP3 OH2 6058 10.184 11.714 7.449 -0.2365 -0.0147 0.2694 +16889TIP3 H1 6059 10.227 11.633 7.422 2.3468 1.6679 -1.2117 +16889TIP3 H2 6060 10.243 11.753 7.513 -1.1924 0.9037 0.6333 +16890TIP3 OH2 6061 3.005 4.009 13.671 -0.3983 0.6258 0.0693 +16890TIP3 H1 6062 3.082 3.982 13.619 -1.5099 0.9290 -1.8498 +16890TIP3 H2 6063 2.987 3.934 13.727 0.3912 -0.0587 -0.5515 +16891TIP3 OH2 6064 4.523 5.442 14.044 0.1282 0.0555 0.3886 +16891TIP3 H1 6065 4.501 5.396 13.963 2.1906 1.4073 -1.0348 +16891TIP3 H2 6066 4.512 5.376 14.113 0.1733 -1.7003 -1.2022 +16892TIP3 OH2 6067 10.719 2.061 8.058 -0.1521 -0.3295 -0.0416 +16892TIP3 H1 6068 10.689 2.024 8.141 -0.6998 1.0037 0.3862 +16892TIP3 H2 6069 10.728 2.155 8.076 0.7256 -0.1710 -1.2111 +16893TIP3 OH2 6070 5.893 3.788 9.613 -0.5968 0.2508 0.1052 +16893TIP3 H1 6071 5.909 3.862 9.554 -0.9414 0.5270 0.3580 +16893TIP3 H2 6072 5.944 3.716 9.575 0.4521 0.8499 0.3395 +16894TIP3 OH2 6073 8.293 1.527 15.682 0.2685 0.3962 0.3022 +16894TIP3 H1 6074 8.242 1.447 15.697 0.0514 0.4833 0.0462 +16894TIP3 H2 6075 8.277 1.548 15.590 0.3985 0.6823 0.3454 +16895TIP3 OH2 6076 8.852 8.392 14.734 0.5348 0.6408 0.3096 +16895TIP3 H1 6077 8.793 8.333 14.688 -0.5408 -0.3361 2.7586 +16895TIP3 H2 6078 8.850 8.473 14.682 1.2242 -1.0483 -2.5379 +16896TIP3 OH2 6079 0.112 1.157 12.088 -0.5953 -0.3648 0.5030 +16896TIP3 H1 6080 0.058 1.142 12.166 -2.2838 -2.4588 -0.9130 +16896TIP3 H2 6081 0.061 1.219 12.036 0.0289 0.2417 0.6096 +16897TIP3 OH2 6082 6.874 6.017 15.200 -0.6092 0.2776 0.1977 +16897TIP3 H1 6083 6.968 6.010 15.184 -0.5427 0.1223 0.6425 +16897TIP3 H2 6084 6.846 5.927 15.217 -0.6941 0.4179 0.8194 +16898TIP3 OH2 6085 9.591 6.489 8.110 0.0239 0.5346 -0.1364 +16898TIP3 H1 6086 9.538 6.485 8.190 -0.8069 -2.9166 -0.6865 +16898TIP3 H2 6087 9.533 6.457 8.041 2.4697 -3.1158 -0.8325 +16899TIP3 OH2 6088 11.530 7.565 12.239 -0.2570 -0.1093 -0.0158 +16899TIP3 H1 6089 11.448 7.611 12.222 -0.0141 0.4699 0.3477 +16899TIP3 H2 6090 11.522 7.537 12.330 -0.3883 -0.7660 -0.2233 +16900TIP3 OH2 6091 6.156 8.383 11.202 0.0780 0.0157 -0.0121 +16900TIP3 H1 6092 6.202 8.408 11.122 1.5435 -2.1041 0.0846 +16900TIP3 H2 6093 6.208 8.311 11.238 0.5788 2.0607 3.8955 +16901TIP3 OH2 6094 11.499 9.634 12.448 0.1963 -0.2794 0.5820 +16901TIP3 H1 6095 11.586 9.656 12.480 -0.2432 -1.0905 2.5267 +16901TIP3 H2 6096 11.505 9.542 12.421 0.3051 0.1085 -0.7782 +16902TIP3 OH2 6097 3.531 7.963 11.702 0.2040 -0.0732 -0.1712 +16902TIP3 H1 6098 3.467 7.905 11.661 -0.4117 1.7059 -1.8842 +16902TIP3 H2 6099 3.543 7.928 11.790 -2.4620 -0.9601 -0.0877 +16903TIP3 OH2 6100 10.459 8.028 9.801 -0.8257 0.2157 0.5067 +16903TIP3 H1 6101 10.408 8.055 9.724 1.3018 -0.2550 -1.1385 +16903TIP3 H2 6102 10.477 7.935 9.787 2.7981 0.9006 -0.5028 +16904TIP3 OH2 6103 8.179 5.305 10.997 0.7614 0.0320 0.1667 +16904TIP3 H1 6104 8.169 5.274 11.087 1.9978 -1.0391 -0.0348 +16904TIP3 H2 6105 8.271 5.291 10.976 0.1044 -1.8456 -1.9824 +16905TIP3 OH2 6106 3.335 7.428 13.904 0.1238 -0.0239 -0.5330 +16905TIP3 H1 6107 3.386 7.501 13.940 -0.6342 0.1473 0.2302 +16905TIP3 H2 6108 3.255 7.469 13.872 0.2965 -0.3401 -1.3877 +16906TIP3 OH2 6109 7.258 0.996 13.289 0.2639 0.5392 0.2615 +16906TIP3 H1 6110 7.325 1.058 13.261 0.7081 -0.5665 -1.2684 +16906TIP3 H2 6111 7.184 1.013 13.230 0.2539 -0.1150 0.0763 +16907TIP3 OH2 6112 1.434 3.881 8.679 0.3761 -0.5697 0.0598 +16907TIP3 H1 6113 1.471 3.907 8.763 0.7702 3.4005 -1.1091 +16907TIP3 H2 6114 1.361 3.941 8.665 -0.3071 -1.7763 -2.0312 +16908TIP3 OH2 6115 5.975 0.201 13.607 -0.0633 -0.7799 -0.3962 +16908TIP3 H1 6116 6.028 0.123 13.587 -0.8182 -2.3590 2.9684 +16908TIP3 H2 6117 6.032 0.275 13.586 1.6851 -2.3026 -1.2817 +16909TIP3 OH2 6118 1.889 8.305 14.193 -0.1171 -0.3362 0.0868 +16909TIP3 H1 6119 1.794 8.303 14.176 -0.2000 0.3963 0.4277 +16909TIP3 H2 6120 1.913 8.396 14.182 0.7825 -0.6996 -1.1714 +16910TIP3 OH2 6121 2.870 3.112 12.105 -0.2884 -0.4630 0.1225 +16910TIP3 H1 6122 2.775 3.123 12.096 -0.5268 -1.1797 1.5858 +16910TIP3 H2 6123 2.906 3.195 12.073 -1.3021 -0.6556 -1.7126 +16911TIP3 OH2 6124 6.070 5.476 11.874 -0.1194 -0.0357 -0.6248 +16911TIP3 H1 6125 6.060 5.545 11.808 0.8446 -0.7700 -1.5725 +16911TIP3 H2 6126 5.983 5.465 11.911 0.0314 3.0039 0.9234 +16912TIP3 OH2 6127 2.085 4.670 11.613 0.4380 0.6473 0.0400 +16912TIP3 H1 6128 2.084 4.599 11.676 0.5885 1.0948 0.5593 +16912TIP3 H2 6129 2.165 4.719 11.634 -1.0707 2.6547 1.6268 +16913TIP3 OH2 6130 9.920 7.649 8.534 0.8275 -0.5735 0.0887 +16913TIP3 H1 6131 9.920 7.635 8.439 -1.5064 -0.2239 -0.0097 +16913TIP3 H2 6132 9.902 7.562 8.570 -0.9249 -0.2592 0.0517 +16914TIP3 OH2 6133 0.123 4.682 10.702 -0.7012 0.1348 0.3434 +16914TIP3 H1 6134 0.074 4.623 10.645 -0.1157 -0.4394 0.4269 +16914TIP3 H2 6135 0.105 4.650 10.790 -1.0567 0.6018 0.4431 +16915TIP3 OH2 6136 8.732 0.800 8.809 1.0961 0.9878 0.1933 +16915TIP3 H1 6137 8.766 0.881 8.846 0.6155 0.3597 2.1540 +16915TIP3 H2 6138 8.761 0.732 8.870 -0.3646 -0.0366 -0.2027 +16916TIP3 OH2 6139 1.867 10.004 12.461 0.1585 0.2382 -0.0780 +16916TIP3 H1 6140 1.853 10.075 12.524 0.6971 0.0546 0.2458 +16916TIP3 H2 6141 1.959 10.010 12.438 0.5666 -1.2659 1.0568 +16917TIP3 OH2 6142 5.028 3.860 14.622 0.0530 0.4952 -0.5146 +16917TIP3 H1 6143 4.987 3.882 14.705 0.2450 -1.2427 0.0798 +16917TIP3 H2 6144 5.046 3.766 14.628 2.0512 0.7345 -1.6447 +16918TIP3 OH2 6145 0.681 8.714 12.736 0.0284 -0.6181 0.4049 +16918TIP3 H1 6146 0.589 8.712 12.765 -0.9057 1.8209 -1.9343 +16918TIP3 H2 6147 0.698 8.807 12.719 2.2669 -1.2646 -1.2618 +16919TIP3 OH2 6148 0.366 0.017 11.402 0.0259 0.1726 -0.3719 +16919TIP3 H1 6149 0.399 -0.058 11.451 0.0102 -0.4243 -1.2574 +16919TIP3 H2 6150 0.358 0.086 11.468 -0.1413 -0.6443 0.4909 +16920TIP3 OH2 6151 11.082 5.649 9.143 -0.0498 -0.0482 -0.2005 +16920TIP3 H1 6152 11.088 5.668 9.237 0.0850 1.0657 -0.4113 +16920TIP3 H2 6153 11.113 5.559 9.135 2.2433 0.5793 0.5624 +16921TIP3 OH2 6154 6.171 1.859 16.092 -0.3253 0.6558 0.3140 +16921TIP3 H1 6155 6.173 1.843 15.998 -0.0861 -1.5478 0.6535 +16921TIP3 H2 6156 6.078 1.864 16.115 -0.3860 0.8111 0.0320 +16922TIP3 OH2 6157 10.803 1.634 10.062 0.0777 -0.0114 0.3694 +16922TIP3 H1 6158 10.708 1.629 10.064 0.1218 -0.7052 0.8095 +16922TIP3 H2 6159 10.828 1.661 10.150 0.2380 1.2921 -0.0512 +16923TIP3 OH2 6160 7.089 3.390 13.302 -0.4893 0.3983 0.0062 +16923TIP3 H1 6161 7.049 3.312 13.264 -0.9571 -0.0829 1.4323 +16923TIP3 H2 6162 7.178 3.390 13.269 -0.9185 0.0929 -1.2011 +16924TIP3 OH2 6163 8.613 6.649 13.187 -0.0202 -0.7133 0.3982 +16924TIP3 H1 6164 8.632 6.658 13.281 1.1288 -0.5534 0.1696 +16924TIP3 H2 6165 8.575 6.734 13.163 -0.4194 -0.7909 0.7339 +16925TIP3 OH2 6166 2.869 0.193 11.100 0.1370 -0.1935 -0.0652 +16925TIP3 H1 6167 2.814 0.210 11.024 0.7223 2.9079 0.0601 +16925TIP3 H2 6168 2.908 0.108 11.083 -0.5942 -0.0798 -2.7278 +16926TIP3 OH2 6169 8.999 6.371 12.346 -0.6975 -0.0641 0.1676 +16926TIP3 H1 6170 8.981 6.277 12.352 -1.8143 0.0754 -0.8309 +16926TIP3 H2 6171 8.963 6.407 12.427 -0.6539 -0.4335 0.3544 +16927TIP3 OH2 6172 5.025 0.675 11.371 -0.0665 0.3763 0.2133 +16927TIP3 H1 6173 5.106 0.663 11.320 0.4534 0.8227 0.9086 +16927TIP3 H2 6174 5.007 0.769 11.364 -0.3954 0.3175 0.2633 +16928TIP3 OH2 6175 7.640 11.391 11.330 0.0548 0.2392 0.0222 +16928TIP3 H1 6176 7.726 11.358 11.357 -1.0870 -3.7580 -0.5225 +16928TIP3 H2 6177 7.580 11.359 11.397 -1.3879 0.0987 -1.2762 +16929TIP3 OH2 6178 3.529 3.366 12.972 0.2999 -0.5790 -0.3017 +16929TIP3 H1 6179 3.436 3.360 12.992 0.3733 -0.6125 0.0352 +16929TIP3 H2 6180 3.564 3.280 12.997 -0.0232 -1.5354 -2.8181 +16930TIP3 OH2 6181 8.887 8.272 14.248 0.5179 0.0083 -0.3574 +16930TIP3 H1 6182 8.841 8.355 14.236 -2.7907 -1.7275 -0.9308 +16930TIP3 H2 6183 8.916 8.273 14.339 1.0378 1.9775 -0.5173 +16931TIP3 OH2 6184 8.033 3.853 15.326 -0.1648 0.7508 0.1828 +16931TIP3 H1 6185 8.106 3.792 15.333 -0.8544 -0.2213 -0.9172 +16931TIP3 H2 6186 8.038 3.887 15.237 -1.6447 -0.0952 -0.2383 +16932TIP3 OH2 6187 5.846 11.473 16.327 -0.0008 0.1537 -0.6437 +16932TIP3 H1 6188 5.900 11.424 16.389 -1.1098 -0.3266 -0.0193 +16932TIP3 H2 6189 5.803 11.405 16.274 0.3719 0.5393 -1.4474 +16933TIP3 OH2 6190 1.735 0.180 13.236 0.1654 0.6559 -0.0223 +16933TIP3 H1 6191 1.743 0.273 13.218 1.0118 0.1481 -2.7142 +16933TIP3 H2 6192 1.746 0.138 13.151 -0.2475 -1.9166 1.0948 +16934TIP3 OH2 6193 1.634 4.001 10.879 -0.0623 0.5150 -0.6691 +16934TIP3 H1 6194 1.647 4.095 10.888 2.5160 0.1779 -0.0067 +16934TIP3 H2 6195 1.716 3.969 10.841 -0.9219 -1.4431 -0.9892 +16935TIP3 OH2 6196 0.209 9.209 10.695 -0.0256 -0.3191 0.5874 +16935TIP3 H1 6197 0.131 9.211 10.752 0.2468 -1.2224 1.0136 +16935TIP3 H2 6198 0.230 9.116 10.687 -0.5358 -0.3000 -1.6839 +16936TIP3 OH2 6199 2.190 9.927 11.503 -0.1476 -0.2504 0.0846 +16936TIP3 H1 6200 2.119 9.951 11.562 -1.4273 -1.5678 -0.8521 +16936TIP3 H2 6201 2.269 9.930 11.557 -0.4833 3.4822 0.6387 +16937TIP3 OH2 6202 8.241 8.350 7.881 -0.3439 0.1154 -0.1902 +16937TIP3 H1 6203 8.324 8.315 7.851 -0.4689 1.1823 -1.8574 +16937TIP3 H2 6204 8.189 8.362 7.802 -0.8793 2.5559 0.4583 +16938TIP3 OH2 6205 11.534 0.827 12.561 0.1812 -0.0102 -0.8203 +16938TIP3 H1 6206 11.627 0.840 12.545 0.7554 -0.5457 1.7195 +16938TIP3 H2 6207 11.523 0.843 12.655 -2.0566 -1.2207 -0.8148 +16939TIP3 OH2 6208 7.419 2.787 11.003 0.4723 0.0026 -0.0848 +16939TIP3 H1 6209 7.394 2.764 11.092 0.1265 -1.3450 -0.5024 +16939TIP3 H2 6210 7.368 2.866 10.983 0.7813 0.4962 0.9920 +16940TIP3 OH2 6211 3.134 2.926 9.056 0.5909 0.5657 -0.3578 +16940TIP3 H1 6212 3.144 2.933 9.151 -0.0271 3.0930 -0.4000 +16940TIP3 H2 6213 3.172 2.841 9.034 -1.0349 -1.0261 2.3745 +16941TIP3 OH2 6214 2.402 0.682 13.605 -0.3055 -0.0461 0.6958 +16941TIP3 H1 6215 2.324 0.716 13.561 -0.0547 -0.5541 -0.1728 +16941TIP3 H2 6216 2.429 0.607 13.552 0.6303 -0.0267 1.1196 +16942TIP3 OH2 6217 4.823 3.622 14.499 0.4926 -0.1960 -0.0408 +16942TIP3 H1 6218 4.835 3.566 14.422 1.0884 2.5799 -2.1265 +16942TIP3 H2 6219 4.908 3.623 14.542 0.4965 -0.8145 -0.0253 +16943TIP3 OH2 6220 3.208 11.538 13.104 -0.0254 0.1381 0.7347 +16943TIP3 H1 6221 3.297 11.574 13.096 0.2768 -0.6537 0.3617 +16943TIP3 H2 6222 3.157 11.585 13.038 -0.0890 1.1707 1.4966 +16944TIP3 OH2 6223 8.106 6.566 12.281 0.4719 -0.0604 0.4509 +16944TIP3 H1 6224 8.089 6.659 12.267 -0.2784 -0.4055 -1.3241 +16944TIP3 H2 6225 8.198 6.562 12.307 0.7602 1.1254 -0.2907 +16945TIP3 OH2 6226 6.691 2.684 9.077 0.4761 -0.3155 -0.2365 +16945TIP3 H1 6227 6.765 2.743 9.059 -0.7086 2.0526 1.9871 +16945TIP3 H2 6228 6.722 2.628 9.148 0.7701 -0.6418 -0.6212 +16946TIP3 OH2 6229 2.561 5.415 14.696 0.6275 -0.2700 0.0069 +16946TIP3 H1 6230 2.600 5.329 14.712 1.7230 -0.1979 -1.9359 +16946TIP3 H2 6231 2.481 5.415 14.747 2.3885 -1.0139 3.0289 +16947TIP3 OH2 6232 3.446 8.916 14.045 -0.1327 0.2079 0.1667 +16947TIP3 H1 6233 3.516 8.980 14.054 0.3351 0.0851 -1.9136 +16947TIP3 H2 6234 3.403 8.940 13.963 -3.1571 0.8223 1.8119 +16948TIP3 OH2 6235 2.464 6.277 13.283 -0.0226 0.2473 0.2495 +16948TIP3 H1 6236 2.381 6.309 13.319 -0.0271 1.5531 -0.8081 +16948TIP3 H2 6237 2.439 6.204 13.227 -0.4170 0.3468 0.2917 +16949TIP3 OH2 6238 0.596 1.617 15.655 -0.2443 0.2607 0.0553 +16949TIP3 H1 6239 0.511 1.603 15.612 0.1981 -3.0007 -0.0200 +16949TIP3 H2 6240 0.607 1.541 15.712 2.0168 1.3282 1.1789 +16950TIP3 OH2 6241 7.317 3.629 10.998 0.1741 0.4755 -0.1572 +16950TIP3 H1 6242 7.301 3.630 11.092 1.3348 1.8406 0.0514 +16950TIP3 H2 6243 7.236 3.594 10.961 0.0954 -1.1234 1.3922 +16951TIP3 OH2 6244 1.584 4.818 9.515 0.1442 -0.2534 -0.1884 +16951TIP3 H1 6245 1.538 4.899 9.493 -0.1342 -0.8321 -1.8239 +16951TIP3 H2 6246 1.536 4.783 9.590 -0.4109 0.5364 -0.1645 +16952TIP3 OH2 6247 7.921 4.092 14.865 0.7028 0.6125 0.2800 +16952TIP3 H1 6248 7.832 4.092 14.830 0.5562 0.9251 0.6439 +16952TIP3 H2 6249 7.941 4.184 14.881 1.1350 0.5541 0.0988 +16953TIP3 OH2 6250 9.609 4.358 14.650 0.2645 -0.0881 -0.3664 +16953TIP3 H1 6251 9.553 4.367 14.573 0.5355 2.4568 -0.3524 +16953TIP3 H2 6252 9.551 4.374 14.724 0.2312 -1.4468 -0.0696 +16954TIP3 OH2 6253 8.275 1.851 16.006 -0.3859 -0.0033 0.3603 +16954TIP3 H1 6254 8.240 1.763 16.018 -1.9203 0.2620 -1.6520 +16954TIP3 H2 6255 8.285 1.860 15.911 1.2939 1.4426 0.6133 +16955TIP3 OH2 6256 9.209 6.211 13.564 -0.3895 0.4746 0.9956 +16955TIP3 H1 6257 9.191 6.272 13.635 -0.2540 -0.9558 2.3112 +16955TIP3 H2 6258 9.199 6.124 13.604 1.1397 -0.3722 -0.3585 +16956TIP3 OH2 6259 6.762 3.555 9.463 -0.3745 0.0014 -0.0885 +16956TIP3 H1 6260 6.684 3.512 9.429 0.0890 -1.3137 0.4061 +16956TIP3 H2 6261 6.827 3.485 9.468 0.3220 0.6902 1.1012 +16957TIP3 OH2 6262 5.381 2.922 12.364 0.3037 0.2328 -0.2375 +16957TIP3 H1 6263 5.298 2.875 12.355 0.6331 -0.3581 -0.2349 +16957TIP3 H2 6264 5.358 3.001 12.413 0.2335 -1.4104 2.6331 +16958TIP3 OH2 6265 11.117 6.003 8.029 0.0359 0.4416 -0.6415 +16958TIP3 H1 6266 11.074 5.937 8.084 -0.1544 0.1510 -1.1291 +16958TIP3 H2 6267 11.210 5.988 8.042 -0.0053 0.7339 0.0236 +16959TIP3 OH2 6268 9.492 6.305 15.472 -0.3795 -0.5818 -0.2235 +16959TIP3 H1 6269 9.472 6.240 15.540 -2.0098 0.9188 0.8260 +16959TIP3 H2 6270 9.562 6.359 15.510 0.7540 -1.4894 -0.9668 +16960TIP3 OH2 6271 0.844 2.268 10.703 0.1363 0.1365 -0.0227 +16960TIP3 H1 6272 0.878 2.353 10.730 0.7288 -0.2775 0.5525 +16960TIP3 H2 6273 0.875 2.257 10.613 -0.1589 0.6348 -0.1900 +16961TIP3 OH2 6274 7.465 3.653 11.522 -0.3180 0.3447 -0.3917 +16961TIP3 H1 6275 7.469 3.635 11.616 1.0022 -0.2476 -0.5413 +16961TIP3 H2 6276 7.463 3.749 11.516 -1.3188 0.3767 0.2504 +16962TIP3 OH2 6277 10.611 4.108 12.895 0.1311 -0.1065 0.7526 +16962TIP3 H1 6278 10.693 4.098 12.847 0.6032 -1.1611 1.7304 +16962TIP3 H2 6279 10.548 4.053 12.847 0.2777 -0.1860 0.6512 +16963TIP3 OH2 6280 2.654 4.252 12.243 -0.6425 0.1766 -0.5023 +16963TIP3 H1 6281 2.671 4.201 12.164 -2.7650 0.8250 -1.4486 +16963TIP3 H2 6282 2.722 4.224 12.304 3.4049 2.1518 -3.5752 +16964TIP3 OH2 6283 11.429 4.719 12.481 0.0899 0.3666 0.2152 +16964TIP3 H1 6284 11.338 4.690 12.494 -0.1128 -0.0150 -1.8214 +16964TIP3 H2 6285 11.421 4.808 12.448 0.4403 0.2486 -0.1921 +16965TIP3 OH2 6286 8.227 9.153 16.522 0.3358 -0.3605 0.4029 +16965TIP3 H1 6287 8.205 9.122 16.610 -1.6765 -0.4351 -0.0609 +16965TIP3 H2 6288 8.176 9.097 16.464 2.5623 -1.1157 -0.9326 +16966TIP3 OH2 6289 0.981 0.314 11.134 -0.2208 -0.5288 0.3538 +16966TIP3 H1 6290 0.918 0.386 11.132 0.2088 -0.1671 -0.3645 +16966TIP3 H2 6291 0.961 0.262 11.057 0.9899 0.1454 -0.4488 +16967TIP3 OH2 6292 4.138 5.903 12.477 0.5431 -0.3765 0.0347 +16967TIP3 H1 6293 4.195 5.865 12.543 0.7778 0.5584 0.3924 +16967TIP3 H2 6294 4.076 5.956 12.527 -0.4463 -1.1129 -0.3705 +16968TIP3 OH2 6295 8.526 9.508 9.593 0.4516 -0.0370 -0.5706 +16968TIP3 H1 6296 8.583 9.510 9.670 1.4084 -1.5851 -1.1809 +16968TIP3 H2 6297 8.539 9.420 9.557 -1.4975 -0.0330 -1.3741 +16969TIP3 OH2 6298 2.754 8.640 11.952 -0.5692 -0.1073 -0.0088 +16969TIP3 H1 6299 2.712 8.686 11.879 0.0143 0.5183 0.0388 +16969TIP3 H2 6300 2.696 8.656 12.026 0.1362 1.4722 0.2547 +16970TIP3 OH2 6301 10.252 2.476 11.186 -0.1597 0.2145 -0.1370 +16970TIP3 H1 6302 10.319 2.408 11.184 -0.0955 0.1298 2.0180 +16970TIP3 H2 6303 10.181 2.442 11.132 -0.9532 -2.5670 2.3826 +16971TIP3 OH2 6304 8.219 9.931 15.722 0.6138 0.3338 -0.3268 +16971TIP3 H1 6305 8.245 9.840 15.709 0.4056 0.1380 0.5301 +16971TIP3 H2 6306 8.279 9.982 15.667 3.8366 0.0125 2.5424 +16972TIP3 OH2 6307 9.757 9.010 8.451 -0.0305 -0.5702 -0.1610 +16972TIP3 H1 6308 9.759 9.016 8.356 -0.9191 -0.4249 -0.1784 +16972TIP3 H2 6309 9.820 8.941 8.472 0.6753 -0.1371 -0.7998 +16973TIP3 OH2 6310 1.731 0.664 9.117 -0.6566 -0.2101 -0.1564 +16973TIP3 H1 6311 1.711 0.758 9.112 0.2901 -0.0363 -1.3071 +16973TIP3 H2 6312 1.722 0.633 9.027 1.5473 -0.6431 -0.2876 +16974TIP3 OH2 6313 4.912 8.842 15.162 -0.1743 0.4589 0.4840 +16974TIP3 H1 6314 4.880 8.758 15.130 1.2257 0.6419 -1.6124 +16974TIP3 H2 6315 4.881 8.906 15.097 0.6249 1.2397 0.8485 +16975TIP3 OH2 6316 1.310 3.785 12.467 0.8251 0.1802 0.2913 +16975TIP3 H1 6317 1.290 3.792 12.561 3.7732 -1.8867 1.2509 +16975TIP3 H2 6318 1.270 3.703 12.440 0.4984 0.4693 -0.1157 +16976TIP3 OH2 6319 4.124 10.544 13.895 0.0232 0.6752 -0.2897 +16976TIP3 H1 6320 4.168 10.571 13.814 1.4885 -1.4858 -0.3012 +16976TIP3 H2 6321 4.090 10.456 13.876 1.3129 -0.3343 1.6968 +16977TIP3 OH2 6322 5.783 10.308 12.612 -0.0262 0.1020 -0.1683 +16977TIP3 H1 6323 5.774 10.294 12.518 -1.0063 -0.4885 0.0039 +16977TIP3 H2 6324 5.695 10.329 12.642 0.1223 -0.5321 0.7485 +16978TIP3 OH2 6325 11.280 6.679 8.330 0.2820 0.2457 0.2981 +16978TIP3 H1 6326 11.286 6.644 8.241 -0.5865 -0.7416 0.6122 +16978TIP3 H2 6327 11.238 6.610 8.380 0.4770 0.9172 1.4195 +16979TIP3 OH2 6328 10.055 1.625 13.420 -0.0259 -0.3664 -0.4054 +16979TIP3 H1 6329 10.122 1.604 13.356 1.3230 0.7157 0.5819 +16979TIP3 H2 6330 9.978 1.646 13.369 0.7025 -0.5739 -1.6205 +16980TIP3 OH2 6331 11.569 4.039 10.880 0.2522 0.0688 0.1118 +16980TIP3 H1 6332 11.547 3.993 10.961 -1.2589 0.6571 0.0708 +16980TIP3 H2 6333 11.625 4.112 10.908 0.8287 -0.4831 0.4395 +16981TIP3 OH2 6334 8.717 2.243 8.946 -0.8706 0.4450 -0.4348 +16981TIP3 H1 6335 8.656 2.208 9.012 0.3946 -0.4446 0.3109 +16981TIP3 H2 6336 8.717 2.337 8.962 -0.3926 0.2321 1.0644 +16982TIP3 OH2 6337 7.990 5.814 12.670 0.0105 0.0694 0.2220 +16982TIP3 H1 6338 7.985 5.909 12.663 -1.9990 0.0243 0.4194 +16982TIP3 H2 6339 8.079 5.797 12.700 0.3734 1.8860 0.3139 +16983TIP3 OH2 6340 9.434 5.160 9.289 -0.0206 0.0343 0.0324 +16983TIP3 H1 6341 9.412 5.098 9.219 0.6648 -0.2678 0.0722 +16983TIP3 H2 6342 9.419 5.110 9.370 1.6924 -0.5256 0.0541 +16984TIP3 OH2 6343 10.922 10.704 7.721 0.0796 -0.0808 -0.0792 +16984TIP3 H1 6344 10.887 10.743 7.801 0.8353 1.2102 -0.3469 +16984TIP3 H2 6345 10.966 10.777 7.677 0.5241 -1.0007 -1.1850 +16985TIP3 OH2 6346 7.276 11.347 12.923 0.4904 -0.2832 0.7090 +16985TIP3 H1 6347 7.224 11.362 12.845 3.0102 -0.9034 -1.2300 +16985TIP3 H2 6348 7.221 11.376 12.995 -0.5549 4.0112 -1.5061 +16986TIP3 OH2 6349 0.470 6.746 8.781 0.5569 -0.0245 -0.2774 +16986TIP3 H1 6350 0.416 6.672 8.751 0.0862 0.5071 -0.7716 +16986TIP3 H2 6351 0.547 6.705 8.820 1.0663 -0.7793 -1.9681 +16987TIP3 OH2 6352 5.789 1.016 10.070 0.1839 -0.5402 0.3930 +16987TIP3 H1 6353 5.837 0.942 10.106 0.7231 -0.0861 0.6364 +16987TIP3 H2 6354 5.699 1.003 10.099 0.6142 -0.1243 2.0543 +16988TIP3 OH2 6355 6.968 5.161 11.776 0.3327 -0.2636 -0.4855 +16988TIP3 H1 6356 6.985 5.098 11.846 0.6833 -1.2817 -1.4550 +16988TIP3 H2 6357 6.876 5.146 11.753 -0.6422 1.9532 1.5369 +16989TIP3 OH2 6358 4.321 5.216 15.293 0.6737 0.4223 0.4390 +16989TIP3 H1 6359 4.290 5.289 15.347 -0.6907 -1.0031 1.6847 +16989TIP3 H2 6360 4.374 5.163 15.354 0.0338 -0.6364 0.0980 +16990TIP3 OH2 6361 6.454 7.953 12.179 -0.6361 -0.0759 0.3934 +16990TIP3 H1 6362 6.475 8.004 12.258 -0.8996 -1.0373 1.1037 +16990TIP3 H2 6363 6.381 7.897 12.206 -0.1604 -1.0352 -0.2808 +16991TIP3 OH2 6364 3.430 7.506 9.192 0.1252 -0.2427 0.1403 +16991TIP3 H1 6365 3.503 7.455 9.225 0.1406 -0.2333 0.1204 +16991TIP3 H2 6366 3.448 7.516 9.098 0.0389 -0.3428 0.1121 +16992TIP3 OH2 6367 5.496 2.262 12.763 -0.1303 -0.4374 -0.0608 +16992TIP3 H1 6368 5.424 2.279 12.702 -1.2045 0.9148 1.4986 +16992TIP3 H2 6369 5.574 2.297 12.719 -0.6302 -0.7592 -1.2355 +16993TIP3 OH2 6370 0.270 10.683 13.435 0.3469 -0.2707 -0.1687 +16993TIP3 H1 6371 0.256 10.619 13.365 0.7545 -2.2536 1.4488 +16993TIP3 H2 6372 0.341 10.739 13.403 0.8004 -1.3916 -1.2019 +16994TIP3 OH2 6373 1.738 6.468 13.697 0.4716 -0.9584 -0.2578 +16994TIP3 H1 6374 1.675 6.474 13.770 1.1671 0.5094 0.2623 +16994TIP3 H2 6375 1.708 6.534 13.635 0.5651 -1.3931 -0.7697 +16995TIP3 OH2 6376 6.050 6.916 9.302 -0.0569 -0.0768 -0.3516 +16995TIP3 H1 6377 6.103 6.947 9.228 1.7052 0.2082 0.9694 +16995TIP3 H2 6378 6.074 6.974 9.374 -0.7348 -1.1849 0.7940 +16996TIP3 OH2 6379 11.647 9.957 13.173 -0.3122 -0.4307 -0.0464 +16996TIP3 H1 6380 11.573 10.018 13.179 0.8147 0.9671 0.4133 +16996TIP3 H2 6381 11.620 9.881 13.223 -2.1427 -0.7582 -1.4168 +16997TIP3 OH2 6382 2.993 7.007 14.982 0.4592 0.3579 0.2359 +16997TIP3 H1 6383 3.056 7.079 14.982 -0.4720 1.2240 1.6180 +16997TIP3 H2 6384 2.941 7.021 15.061 0.5781 -2.1590 0.8147 +16998TIP3 OH2 6385 6.758 10.818 15.394 0.0086 0.8129 0.3207 +16998TIP3 H1 6386 6.736 10.823 15.301 0.7579 -0.0754 0.0892 +16998TIP3 H2 6387 6.833 10.759 15.398 -0.7727 -0.1458 1.6114 +16999TIP3 OH2 6388 3.593 10.571 10.933 -0.0473 0.1385 -0.4472 +16999TIP3 H1 6389 3.532 10.623 10.881 -1.3315 -1.5112 -0.6902 +16999TIP3 H2 6390 3.538 10.507 10.977 1.3931 -0.6130 0.3384 +17000TIP3 OH2 6391 4.481 7.402 10.666 -0.2630 0.0976 -0.5506 +17000TIP3 H1 6392 4.445 7.431 10.582 -0.4714 -1.7970 -1.1545 +17000TIP3 H2 6393 4.444 7.463 10.730 -2.4004 -0.1038 -1.4899 +17001TIP3 OH2 6394 2.009 6.769 8.467 0.6822 0.1147 -0.1493 +17001TIP3 H1 6395 2.025 6.680 8.499 -0.3172 -0.0803 -0.1474 +17001TIP3 H2 6396 2.083 6.820 8.500 0.4251 -0.3692 1.2749 +17002TIP3 OH2 6397 5.760 9.643 8.221 0.1522 -0.2992 -0.5170 +17002TIP3 H1 6398 5.707 9.678 8.149 -0.1731 -2.9851 -1.7177 +17002TIP3 H2 6399 5.848 9.676 8.204 -0.3014 0.7636 -0.9333 +17003TIP3 OH2 6400 7.320 11.637 10.692 -0.0897 -0.1453 -0.2150 +17003TIP3 H1 6401 7.320 11.644 10.597 0.0412 -1.3050 -0.3212 +17003TIP3 H2 6402 7.291 11.547 10.710 -0.1289 0.0567 0.8386 +17004TIP3 OH2 6403 1.393 11.007 10.830 -0.2843 0.8031 0.4259 +17004TIP3 H1 6404 1.378 11.081 10.771 0.5455 -0.2563 -1.1901 +17004TIP3 H2 6405 1.488 10.994 10.829 -0.3705 0.0398 1.1116 +17005TIP3 OH2 6406 0.213 7.144 14.678 0.0180 0.5664 0.0633 +17005TIP3 H1 6407 0.241 7.120 14.590 0.4078 -0.3936 0.4341 +17005TIP3 H2 6408 0.163 7.225 14.666 0.6944 0.8556 -0.9388 +17006TIP3 OH2 6409 2.283 3.919 10.693 -0.2556 -0.4939 0.0577 +17006TIP3 H1 6410 2.240 3.849 10.743 -0.5397 0.5028 1.2562 +17006TIP3 H2 6411 2.214 3.985 10.682 1.0475 1.4778 2.6617 +17007TIP3 OH2 6412 0.153 9.663 13.734 -0.2991 -0.2757 -0.3665 +17007TIP3 H1 6413 0.201 9.745 13.724 1.4931 -1.3616 -1.1775 +17007TIP3 H2 6414 0.124 9.662 13.825 -1.4747 1.8021 -0.6704 +17008TIP3 OH2 6415 4.476 4.712 9.458 0.2469 -0.3874 -0.2801 +17008TIP3 H1 6416 4.525 4.631 9.472 0.9109 -0.6183 -3.3127 +17008TIP3 H2 6417 4.523 4.758 9.389 -0.1278 2.6585 1.2990 +17009TIP3 OH2 6418 3.017 9.280 13.308 -0.5200 0.1183 0.2273 +17009TIP3 H1 6419 3.047 9.369 13.290 0.9591 -0.5244 -0.7305 +17009TIP3 H2 6420 3.095 9.226 13.294 -1.8544 -1.5412 -1.2610 +17010TIP3 OH2 6421 8.856 1.879 8.845 -0.2779 0.0615 0.5758 +17010TIP3 H1 6422 8.869 1.840 8.931 0.9122 -1.6268 -0.3157 +17010TIP3 H2 6423 8.909 1.826 8.786 1.1174 2.8012 -0.8383 +17011TIP3 OH2 6424 11.284 7.657 8.544 0.3006 0.2735 0.3565 +17011TIP3 H1 6425 11.274 7.686 8.635 -0.9851 1.7351 -0.1937 +17011TIP3 H2 6426 11.340 7.724 8.504 -0.5246 0.5731 -0.3164 +17012TIP3 OH2 6427 8.874 5.553 14.370 -0.2431 0.3744 -0.6861 +17012TIP3 H1 6428 8.830 5.560 14.455 2.2096 0.1525 0.6827 +17012TIP3 H2 6429 8.880 5.458 14.354 0.0748 0.3919 -0.6716 +17013TIP3 OH2 6430 9.264 6.589 8.651 0.2050 0.0330 -0.0833 +17013TIP3 H1 6431 9.289 6.620 8.564 -0.6327 0.4508 -0.1924 +17013TIP3 H2 6432 9.276 6.494 8.648 -1.9196 -0.2540 -1.4154 +17014TIP3 OH2 6433 4.645 11.286 8.925 -0.0477 0.0383 0.2152 +17014TIP3 H1 6434 4.681 11.201 8.899 -1.2974 -0.8384 1.2299 +17014TIP3 H2 6435 4.716 11.329 8.973 0.7135 -0.2494 -0.6113 +17015TIP3 OH2 6436 0.753 5.040 11.893 0.1383 0.2217 -0.5326 +17015TIP3 H1 6437 0.666 5.075 11.872 0.7222 0.8898 -2.0223 +17015TIP3 H2 6438 0.776 5.080 11.976 -1.4431 -0.8680 0.4833 +17016TIP3 OH2 6439 9.197 0.397 14.881 0.2493 0.0980 0.1236 +17016TIP3 H1 6440 9.125 0.395 14.945 -1.0308 -0.9113 -1.2725 +17016TIP3 H2 6441 9.240 0.481 14.896 -0.0665 -0.0700 2.2317 +17017TIP3 OH2 6442 2.001 9.484 8.169 0.2532 -0.3993 -0.1705 +17017TIP3 H1 6443 1.953 9.442 8.098 -0.6976 1.7962 -0.8938 +17017TIP3 H2 6444 1.934 9.529 8.220 0.9144 -1.8629 2.1594 +17018TIP3 OH2 6445 9.615 5.564 8.808 -0.0978 0.2565 0.3701 +17018TIP3 H1 6446 9.575 5.601 8.886 0.2969 1.7396 -0.0845 +17018TIP3 H2 6447 9.700 5.608 8.802 -0.2189 0.3532 -0.9962 +17019TIP3 OH2 6448 1.484 6.766 7.300 -0.0109 -0.1766 -0.2560 +17019TIP3 H1 6449 1.477 6.799 7.210 0.9559 -2.0475 -1.0751 +17019TIP3 H2 6450 1.474 6.844 7.355 1.5502 1.3937 -2.0333 +17020TIP3 OH2 6451 2.931 10.698 12.669 -0.0865 -0.2809 -0.1354 +17020TIP3 H1 6452 2.904 10.689 12.578 0.3317 1.3836 -0.4632 +17020TIP3 H2 6453 3.026 10.686 12.668 0.0726 0.8614 -0.1220 +17021TIP3 OH2 6454 1.146 0.545 10.805 0.2834 -0.6506 -0.0303 +17021TIP3 H1 6455 1.162 0.450 10.803 0.7132 -0.5650 -0.7928 +17021TIP3 H2 6456 1.055 0.554 10.776 0.5851 -0.7622 -1.0552 +17022TIP3 OH2 6457 5.711 10.893 10.363 0.0124 -0.2428 -0.7502 +17022TIP3 H1 6458 5.735 10.875 10.454 2.7547 -1.9025 -1.6961 +17022TIP3 H2 6459 5.715 10.989 10.357 -1.1729 -0.0212 1.0523 +17023TIP3 OH2 6460 1.972 6.160 12.668 -0.8106 0.1243 -0.0770 +17023TIP3 H1 6461 2.017 6.141 12.750 1.0258 0.1473 -1.0419 +17023TIP3 H2 6462 1.996 6.251 12.648 -0.9894 0.0192 -0.8035 +17024TIP3 OH2 6463 9.535 6.901 7.901 0.3158 0.5780 1.0216 +17024TIP3 H1 6464 9.455 6.951 7.883 0.8502 1.9003 2.1245 +17024TIP3 H2 6465 9.546 6.845 7.824 -1.5676 0.4829 0.7737 +17025TIP3 OH2 6466 4.487 0.812 10.287 0.7017 -1.1298 0.1880 +17025TIP3 H1 6467 4.509 0.793 10.378 0.3505 -0.6359 0.3790 +17025TIP3 H2 6468 4.569 0.799 10.239 1.0129 -0.8942 0.6500 +17026TIP3 OH2 6469 3.144 7.880 10.062 0.3638 0.4999 -0.2845 +17026TIP3 H1 6470 3.129 7.899 9.970 2.0817 0.3797 -0.6261 +17026TIP3 H2 6471 3.135 7.964 10.106 0.1190 0.6623 -0.6411 +17027TIP3 OH2 6472 0.813 4.798 14.122 0.7583 -0.0433 0.2553 +17027TIP3 H1 6473 0.900 4.814 14.084 0.2719 -0.2861 -1.0035 +17027TIP3 H2 6474 0.781 4.886 14.145 1.6221 -0.0060 1.4587 +17028TIP3 OH2 6475 6.824 2.656 12.550 0.2635 -0.0897 -0.1497 +17028TIP3 H1 6476 6.741 2.652 12.502 0.6130 -0.8535 -0.7202 +17028TIP3 H2 6477 6.864 2.570 12.536 0.9428 0.1026 0.5066 +17029TIP3 OH2 6478 8.639 2.859 11.242 0.8371 0.1977 -0.4726 +17029TIP3 H1 6479 8.646 2.870 11.336 0.3346 0.6624 -0.4851 +17029TIP3 H2 6480 8.679 2.938 11.205 0.2718 0.4218 -0.6246 +17030TIP3 OH2 6481 6.796 3.988 14.664 0.3227 -0.0231 -0.4233 +17030TIP3 H1 6482 6.809 4.039 14.743 1.6492 -1.0609 0.0639 +17030TIP3 H2 6483 6.774 3.900 14.695 -1.0101 -0.0103 -1.2405 +17031TIP3 OH2 6484 2.106 9.665 15.588 0.4542 -0.4270 0.3130 +17031TIP3 H1 6485 2.198 9.666 15.563 0.6475 -2.3196 0.8148 +17031TIP3 H2 6486 2.104 9.619 15.672 -0.6125 2.4326 1.9837 +17032TIP3 OH2 6487 0.493 2.373 13.309 0.0220 0.1756 -0.5804 +17032TIP3 H1 6488 0.434 2.299 13.296 0.0520 -0.1391 0.9644 +17032TIP3 H2 6489 0.446 2.448 13.273 -0.9040 -0.2394 -0.2557 +17033TIP3 OH2 6490 4.035 1.503 11.921 0.1568 0.2427 0.6977 +17033TIP3 H1 6491 4.129 1.485 11.913 -0.3040 -3.2941 1.3181 +17033TIP3 H2 6492 4.005 1.513 11.831 0.8925 -0.2737 0.3790 +17034TIP3 OH2 6493 7.772 10.838 15.334 -0.0855 0.0333 0.1574 +17034TIP3 H1 6494 7.780 10.904 15.402 -0.1213 -0.0718 0.2646 +17034TIP3 H2 6495 7.705 10.872 15.275 1.7374 1.3393 -1.2492 +17035TIP3 OH2 6496 0.191 3.052 12.459 -0.5026 0.7324 -0.1612 +17035TIP3 H1 6497 0.238 3.132 12.484 0.7522 -0.2608 0.7800 +17035TIP3 H2 6498 0.190 2.999 12.539 -0.8369 -0.4318 -0.9147 +17036TIP3 OH2 6499 0.942 6.449 9.008 -0.2802 -0.7104 0.0881 +17036TIP3 H1 6500 0.978 6.481 8.925 1.1381 -0.8208 0.6358 +17036TIP3 H2 6501 0.910 6.528 9.052 0.0093 -0.5002 -0.0742 +17037TIP3 OH2 6502 2.663 2.471 9.192 0.2108 -0.5885 0.4076 +17037TIP3 H1 6503 2.596 2.467 9.124 -1.0116 -1.8438 1.6246 +17037TIP3 H2 6504 2.619 2.511 9.267 1.7272 1.4052 0.3390 +17038TIP3 OH2 6505 9.727 10.282 10.435 0.7559 0.3274 -0.3313 +17038TIP3 H1 6506 9.728 10.366 10.389 1.3008 0.4805 -0.0496 +17038TIP3 H2 6507 9.774 10.299 10.516 -1.1236 0.3271 0.7964 +17039TIP3 OH2 6508 4.460 1.709 8.686 0.4906 0.7931 0.0015 +17039TIP3 H1 6509 4.418 1.795 8.696 2.1343 1.8076 -1.2390 +17039TIP3 H2 6510 4.419 1.672 8.608 0.4784 0.8960 -0.0421 +17040TIP3 OH2 6511 6.919 6.246 12.578 -0.1872 -0.1647 -0.3782 +17040TIP3 H1 6512 6.858 6.184 12.619 -0.1373 0.8691 1.3763 +17040TIP3 H2 6513 6.871 6.329 12.578 1.0237 0.5734 0.6494 +17041TIP3 OH2 6514 2.725 5.892 9.994 0.2688 0.2932 -0.1493 +17041TIP3 H1 6515 2.748 5.800 10.003 -0.0054 0.0338 -1.8214 +17041TIP3 H2 6516 2.808 5.939 10.003 0.4325 -0.1183 0.5358 +17042TIP3 OH2 6517 4.431 10.309 10.677 0.2704 0.5308 0.7547 +17042TIP3 H1 6518 4.416 10.403 10.687 2.7620 1.0839 -0.0978 +17042TIP3 H2 6519 4.368 10.268 10.736 -2.5905 2.5738 -0.6450 +17043TIP3 OH2 6520 9.036 3.350 13.829 -0.0202 0.0816 -0.0153 +17043TIP3 H1 6521 9.031 3.382 13.739 -1.5048 -0.0544 -0.0073 +17043TIP3 H2 6522 8.945 3.343 13.856 0.3917 -0.7966 1.1781 +17044TIP3 OH2 6523 5.289 6.719 14.012 -0.1944 -0.1630 0.0452 +17044TIP3 H1 6524 5.350 6.747 14.080 -0.1756 1.3737 -0.5708 +17044TIP3 H2 6525 5.316 6.630 13.990 0.9240 -0.0175 0.7712 +17045TIP3 OH2 6526 2.039 2.118 13.706 -0.1758 0.6124 -0.3909 +17045TIP3 H1 6527 2.110 2.112 13.642 -0.4848 -0.3562 -0.6596 +17045TIP3 H2 6528 2.053 2.043 13.764 0.6445 1.9689 1.2676 +17046TIP3 OH2 6529 6.667 4.439 9.201 0.2279 -0.4409 -0.2280 +17046TIP3 H1 6530 6.679 4.481 9.116 -0.6009 -1.3958 -0.8314 +17046TIP3 H2 6531 6.574 4.450 9.221 0.1703 -1.2340 -0.0062 +17047TIP3 OH2 6532 2.933 10.807 8.984 0.0013 -0.2095 -0.6990 +17047TIP3 H1 6533 2.980 10.844 9.060 -1.1060 -0.5422 0.1757 +17047TIP3 H2 6534 2.991 10.825 8.910 1.4437 -0.4579 0.3094 +17048TIP3 OH2 6535 0.296 9.135 8.747 0.7753 0.4518 -0.3208 +17048TIP3 H1 6536 0.231 9.197 8.716 1.6113 2.8384 2.2990 +17048TIP3 H2 6537 0.380 9.181 8.736 1.5876 -0.8002 0.3780 +17049TIP3 OH2 6538 6.585 7.884 10.587 0.2530 0.4019 0.2588 +17049TIP3 H1 6539 6.634 7.947 10.535 0.6284 0.2720 0.4496 +17049TIP3 H2 6540 6.573 7.809 10.529 -2.0222 1.4216 -0.7040 +17050TIP3 OH2 6541 1.900 2.100 10.293 -0.5847 -0.2512 -0.6367 +17050TIP3 H1 6542 1.913 2.162 10.222 -0.3921 0.2636 -0.1616 +17050TIP3 H2 6543 1.819 2.128 10.336 1.7026 2.5452 2.3729 +17051TIP3 OH2 6544 2.332 8.118 9.578 -1.1740 -0.1408 -0.2172 +17051TIP3 H1 6545 2.309 8.089 9.667 -0.0685 -0.7032 -0.0949 +17051TIP3 H2 6546 2.343 8.037 9.528 -1.0519 0.1490 -0.6691 +17052TIP3 OH2 6547 9.319 11.158 13.605 -0.6842 0.8750 0.1339 +17052TIP3 H1 6548 9.360 11.120 13.527 1.7741 0.6951 1.4319 +17052TIP3 H2 6549 9.292 11.083 13.657 2.6784 0.7514 1.9288 +17053TIP3 OH2 6550 8.736 1.337 12.415 -0.3125 0.1175 0.6679 +17053TIP3 H1 6551 8.746 1.242 12.417 0.5606 0.1733 -0.2248 +17053TIP3 H2 6552 8.668 1.355 12.479 -1.9541 -1.2883 -0.5666 +17054TIP3 OH2 6553 5.156 9.986 9.814 0.1047 -0.4721 -0.2225 +17054TIP3 H1 6554 5.157 10.015 9.905 1.5650 -1.1955 0.0262 +17054TIP3 H2 6555 5.224 10.038 9.771 -0.1521 -0.5705 -0.7586 +17055TIP3 OH2 6556 10.470 8.827 15.088 0.1077 0.2420 0.0073 +17055TIP3 H1 6557 10.482 8.867 15.174 -1.4395 -0.3708 0.5524 +17055TIP3 H2 6558 10.395 8.767 15.100 0.0727 -0.0985 -1.6769 +17056TIP3 OH2 6559 2.355 4.027 8.845 0.4180 0.4951 -0.3145 +17056TIP3 H1 6560 2.302 4.101 8.877 -2.0540 -1.0276 -0.6289 +17056TIP3 H2 6561 2.389 4.058 8.761 -1.1387 1.0741 -0.7705 +17057TIP3 OH2 6562 0.471 9.371 13.298 -0.1044 -0.2148 -0.3840 +17057TIP3 H1 6563 0.554 9.396 13.259 -0.0980 -0.2528 -0.3944 +17057TIP3 H2 6564 0.415 9.449 13.288 -0.3776 -0.5193 -1.2238 +17058TIP3 OH2 6565 4.538 0.848 15.357 -0.0084 -0.7676 -0.2657 +17058TIP3 H1 6566 4.485 0.928 15.355 -0.2699 -0.9249 0.2700 +17058TIP3 H2 6567 4.620 0.872 15.312 0.3782 0.1374 0.8840 +17059TIP3 OH2 6568 8.746 8.890 13.195 0.9433 -0.3965 -0.0806 +17059TIP3 H1 6569 8.810 8.877 13.265 1.3008 -2.6437 -0.7509 +17059TIP3 H2 6570 8.732 8.803 13.158 -1.6557 0.1855 -0.7193 +17060TIP3 OH2 6571 6.753 5.115 11.398 0.1913 -0.1112 -0.1612 +17060TIP3 H1 6572 6.669 5.109 11.443 0.0514 1.0622 -0.2267 +17060TIP3 H2 6573 6.788 5.026 11.398 -0.5989 -0.4272 0.7352 +17061TIP3 OH2 6574 9.178 11.499 15.718 -0.5096 -0.2179 0.3473 +17061TIP3 H1 6575 9.242 11.437 15.682 -1.4791 -1.8065 1.2364 +17061TIP3 H2 6576 9.203 11.509 15.809 0.7138 2.1968 -0.1638 +17062TIP3 OH2 6577 7.759 5.314 14.865 -0.0419 -0.3585 -0.1812 +17062TIP3 H1 6578 7.851 5.305 14.841 -0.1365 1.1177 -1.2862 +17062TIP3 H2 6579 7.758 5.380 14.934 -0.3018 0.1320 -0.6398 +17063TIP3 OH2 6580 0.464 9.780 13.885 -0.3385 0.7100 -0.0854 +17063TIP3 H1 6581 0.550 9.754 13.918 -1.4764 -1.0214 1.7752 +17063TIP3 H2 6582 0.456 9.872 13.909 1.2063 1.0958 -0.8798 +17064TIP3 OH2 6583 9.021 3.259 7.528 -0.3532 0.1585 -0.6159 +17064TIP3 H1 6584 8.955 3.198 7.496 -2.2451 1.2215 0.9961 +17064TIP3 H2 6585 9.093 3.253 7.465 -1.5594 -1.7757 -1.9098 +17065TIP3 OH2 6586 4.668 3.175 10.589 -0.0725 -0.4044 -0.6942 +17065TIP3 H1 6587 4.756 3.136 10.593 -0.5651 -1.6134 -1.0539 +17065TIP3 H2 6588 4.681 3.258 10.544 1.1922 0.4066 1.0474 +17066TIP3 OH2 6589 8.388 0.330 15.353 -0.5465 0.8992 -0.0310 +17066TIP3 H1 6590 8.306 0.288 15.329 -0.7103 -0.1850 2.2157 +17066TIP3 H2 6591 8.451 0.299 15.288 -0.7583 -2.5643 1.2512 +17067TIP3 OH2 6592 8.413 3.163 13.622 -0.0683 0.4644 0.7612 +17067TIP3 H1 6593 8.492 3.110 13.611 0.8168 2.1804 -2.0444 +17067TIP3 H2 6594 8.343 3.108 13.588 0.4550 0.2120 0.0709 +17068TIP3 OH2 6595 1.923 9.803 14.653 -0.1678 0.3190 0.0714 +17068TIP3 H1 6596 2.002 9.748 14.647 -0.3008 0.0831 0.4423 +17068TIP3 H2 6597 1.925 9.857 14.574 0.7820 0.8609 0.4382 +17069TIP3 OH2 6598 4.257 9.842 8.203 -0.4274 0.4808 0.0562 +17069TIP3 H1 6599 4.279 9.790 8.280 -1.9443 -1.0877 -0.5042 +17069TIP3 H2 6600 4.172 9.880 8.223 -0.5968 0.4824 -0.6433 +17070TIP3 OH2 6601 7.176 1.118 11.684 0.4028 -1.1164 -0.1532 +17070TIP3 H1 6602 7.123 1.060 11.738 3.0034 -3.1946 0.3606 +17070TIP3 H2 6603 7.218 1.060 11.621 1.8852 0.4445 -0.6630 +17071TIP3 OH2 6604 3.528 11.146 9.857 0.3159 0.1145 -0.2609 +17071TIP3 H1 6605 3.606 11.152 9.801 -0.3048 2.2448 -1.0255 +17071TIP3 H2 6606 3.534 11.060 9.897 1.8021 -0.7582 -2.1511 +17072TIP3 OH2 6607 3.430 1.256 9.558 0.3807 0.3148 0.0680 +17072TIP3 H1 6608 3.455 1.242 9.467 0.2732 -2.0054 0.3523 +17072TIP3 H2 6609 3.489 1.325 9.588 0.9124 0.6039 -1.5283 +17073TIP3 OH2 6610 11.374 6.500 11.025 -0.0448 0.2613 0.0633 +17073TIP3 H1 6611 11.352 6.415 10.987 -0.8487 0.3695 0.2700 +17073TIP3 H2 6612 11.454 6.527 10.979 -1.2107 0.5851 -1.8738 +17074TIP3 OH2 6613 7.144 9.029 8.610 0.0890 0.1583 -0.0078 +17074TIP3 H1 6614 7.134 8.959 8.675 0.9865 -0.0936 -0.1354 +17074TIP3 H2 6615 7.209 9.088 8.647 -2.0070 1.9871 0.9708 +17075TIP3 OH2 6616 10.590 0.504 14.007 0.2061 0.3121 0.4996 +17075TIP3 H1 6617 10.637 0.421 13.994 -0.7124 -0.5028 1.9617 +17075TIP3 H2 6618 10.623 0.537 14.091 -1.3927 -0.0301 1.3157 +17076TIP3 OH2 6619 2.984 3.877 10.121 -0.5026 -0.0500 -0.5799 +17076TIP3 H1 6620 3.001 3.945 10.056 -1.8282 -0.8282 -1.7915 +17076TIP3 H2 6621 3.013 3.916 10.204 0.1266 1.4141 -1.4483 +17077TIP3 OH2 6622 8.316 10.933 14.063 -0.2627 -0.1002 0.3050 +17077TIP3 H1 6623 8.280 10.862 14.010 -0.4784 0.1944 0.0504 +17077TIP3 H2 6624 8.239 10.979 14.097 -0.1250 -0.1053 0.6279 +17078TIP3 OH2 6625 2.197 11.613 14.885 0.1353 0.3234 0.3697 +17078TIP3 H1 6626 2.128 11.609 14.819 -1.2205 -1.4919 1.7990 +17078TIP3 H2 6627 2.269 11.562 14.848 -0.7904 -1.0810 0.4280 +17079TIP3 OH2 6628 9.268 6.587 10.433 -0.7277 0.0358 -0.4348 +17079TIP3 H1 6629 9.209 6.662 10.422 0.2384 1.0317 0.8298 +17079TIP3 H2 6630 9.334 6.617 10.496 1.0312 -1.0918 -1.6228 +17080TIP3 OH2 6631 0.397 7.910 9.899 0.1766 0.5036 -0.6098 +17080TIP3 H1 6632 0.312 7.886 9.861 -0.6214 1.2072 0.6703 +17080TIP3 H2 6633 0.382 7.907 9.994 1.2424 1.8329 -0.3805 +17081TIP3 OH2 6634 9.513 1.805 7.480 -0.5058 0.0746 0.0023 +17081TIP3 H1 6635 9.496 1.895 7.453 -1.4310 0.2032 0.9444 +17081TIP3 H2 6636 9.590 1.779 7.429 -0.6356 1.1566 -0.7887 +17082TIP3 OH2 6637 0.397 6.223 10.544 -0.3102 0.1303 0.0033 +17082TIP3 H1 6638 0.357 6.303 10.578 -0.6234 0.4201 -1.0206 +17082TIP3 H2 6639 0.413 6.170 10.622 0.8999 1.6220 0.8392 +17083TIP3 OH2 6640 7.243 2.831 15.793 0.4037 0.1998 -0.0243 +17083TIP3 H1 6641 7.284 2.755 15.835 -2.7849 -0.5911 2.0257 +17083TIP3 H2 6642 7.217 2.887 15.866 -0.9950 1.2288 -1.2563 +17084TIP3 OH2 6643 4.879 6.315 13.817 0.0586 -0.0955 -0.0350 +17084TIP3 H1 6644 4.895 6.317 13.722 -2.2358 -0.7675 -0.4903 +17084TIP3 H2 6645 4.889 6.406 13.845 -0.7837 0.3927 -1.2342 +17085TIP3 OH2 6646 2.800 10.422 7.587 -0.5355 -0.0877 -0.7116 +17085TIP3 H1 6647 2.894 10.404 7.588 -0.5738 -0.2945 0.1591 +17085TIP3 H2 6648 2.790 10.499 7.643 -0.8072 0.3794 -1.3916 +17086TIP3 OH2 6649 4.000 0.403 8.876 0.2868 -0.0005 -0.1165 +17086TIP3 H1 6650 3.962 0.319 8.899 -0.5149 1.1064 3.1166 +17086TIP3 H2 6651 4.095 0.387 8.878 0.1440 -1.1429 -1.1744 +17087TIP3 OH2 6652 6.407 7.304 13.841 -0.5233 0.2013 0.2113 +17087TIP3 H1 6653 6.362 7.388 13.848 -1.0157 0.3207 -2.8951 +17087TIP3 H2 6654 6.486 7.324 13.790 -1.0731 -1.3130 -1.3147 +17088TIP3 OH2 6655 3.433 11.013 8.322 -0.5874 -0.0140 0.4631 +17088TIP3 H1 6656 3.451 10.967 8.240 -0.6242 -1.1557 1.0673 +17088TIP3 H2 6657 3.480 10.962 8.389 1.7799 2.4236 0.8656 +17089TIP3 OH2 6658 7.935 6.879 7.231 -0.3056 -0.1982 -0.0482 +17089TIP3 H1 6659 8.024 6.913 7.223 -0.5813 1.0176 1.4893 +17089TIP3 H2 6660 7.942 6.786 7.206 1.2766 -0.0105 -0.4059 +17090TIP3 OH2 6661 2.459 6.408 14.591 -0.3636 -0.1159 0.1672 +17090TIP3 H1 6662 2.446 6.337 14.528 0.0157 -0.6626 0.6852 +17090TIP3 H2 6663 2.446 6.366 14.676 -1.1361 0.6699 0.4535 +17091TIP3 OH2 6664 5.757 5.080 10.844 0.1045 0.5438 0.0063 +17091TIP3 H1 6665 5.831 5.064 10.903 -0.4680 0.5814 0.7511 +17091TIP3 H2 6666 5.782 5.038 10.762 0.0344 -1.3721 0.9022 +17092TIP3 OH2 6667 9.472 0.504 9.913 -0.0400 -0.4929 0.5697 +17092TIP3 H1 6668 9.479 0.432 9.976 -0.9890 -0.2211 1.0043 +17092TIP3 H2 6669 9.562 0.535 9.902 0.4540 -2.0774 -0.0256 +17093TIP3 OH2 6670 8.047 5.302 9.002 0.0526 0.4873 -0.2531 +17093TIP3 H1 6671 7.983 5.269 8.939 -1.8266 1.3572 1.0978 +17093TIP3 H2 6672 8.106 5.357 8.950 1.1164 -2.0656 -1.9021 +17094TIP3 OH2 6673 8.494 6.859 12.835 -0.1578 -0.1835 -0.0467 +17094TIP3 H1 6674 8.521 6.793 12.771 1.1951 0.0374 0.2580 +17094TIP3 H2 6675 8.494 6.941 12.786 0.6735 -0.0449 0.1786 +17095TIP3 OH2 6676 8.723 8.664 11.843 0.7387 -1.0733 0.5461 +17095TIP3 H1 6677 8.661 8.591 11.845 1.0794 -1.3833 0.0627 +17095TIP3 H2 6678 8.809 8.623 11.848 0.9162 -0.6016 2.1656 +17096TIP3 OH2 6679 0.576 3.375 15.250 -0.0993 -0.3661 -0.1983 +17096TIP3 H1 6680 0.502 3.427 15.282 1.9129 2.1813 0.6853 +17096TIP3 H2 6681 0.625 3.352 15.330 -0.1793 -2.5194 -0.7043 +17097TIP3 OH2 6682 10.599 2.082 13.248 0.2372 0.3190 0.6425 +17097TIP3 H1 6683 10.680 2.127 13.271 -1.5489 3.2848 1.6685 +17097TIP3 H2 6684 10.560 2.056 13.332 -0.2780 -0.3484 0.2124 +17098TIP3 OH2 6685 10.712 8.105 9.899 0.5505 -0.4513 1.0603 +17098TIP3 H1 6686 10.631 8.059 9.876 0.5525 -0.0199 0.1440 +17098TIP3 H2 6687 10.685 8.168 9.966 -0.1659 0.6393 -0.2160 +17099TIP3 OH2 6688 1.920 6.588 11.845 -0.3551 -0.5005 -0.2839 +17099TIP3 H1 6689 1.993 6.567 11.904 -0.6141 -0.8238 -0.0713 +17099TIP3 H2 6690 1.960 6.590 11.758 0.2005 0.8258 -0.0251 +17100TIP3 OH2 6691 3.709 0.880 13.540 -0.3137 -0.0060 -0.2675 +17100TIP3 H1 6692 3.712 0.789 13.571 -0.8519 0.2176 0.4904 +17100TIP3 H2 6693 3.623 0.888 13.499 -0.1686 0.0903 -0.5508 +17101TIP3 OH2 6694 7.198 9.626 12.884 0.1047 0.2959 0.2077 +17101TIP3 H1 6695 7.172 9.597 12.971 0.4333 0.5615 0.3941 +17101TIP3 H2 6696 7.156 9.563 12.825 1.3626 -1.0139 0.6326 +17102TIP3 OH2 6697 4.288 8.623 10.886 0.2255 0.2739 0.2916 +17102TIP3 H1 6698 4.307 8.532 10.909 1.4420 0.5534 0.4923 +17102TIP3 H2 6699 4.336 8.637 10.804 0.6689 0.9340 0.6528 +17103TIP3 OH2 6700 9.671 1.933 13.361 0.1011 -0.0765 0.3262 +17103TIP3 H1 6701 9.603 1.961 13.422 0.3498 0.9514 0.1492 +17103TIP3 H2 6702 9.746 1.913 13.417 0.0605 0.0510 0.4277 +17104TIP3 OH2 6703 7.887 8.703 16.846 -0.0662 -0.4633 -0.0041 +17104TIP3 H1 6704 7.866 8.795 16.861 1.0420 -0.4224 1.4938 +17104TIP3 H2 6705 7.983 8.701 16.843 -0.0233 -1.7421 1.3226 +17105TIP3 OH2 6706 8.975 8.404 15.533 -0.3125 -0.0252 0.1203 +17105TIP3 H1 6707 9.032 8.368 15.600 -1.1666 -2.4873 -0.3838 +17105TIP3 H2 6708 8.966 8.335 15.468 -0.9475 1.6313 -1.6608 +17106TIP3 OH2 6709 8.490 11.316 15.114 0.3115 0.2326 0.3220 +17106TIP3 H1 6710 8.419 11.258 15.087 0.7967 0.0667 -0.6130 +17106TIP3 H2 6711 8.531 11.271 15.188 -1.5645 1.1026 1.9927 +17107TIP3 OH2 6712 1.095 4.467 10.908 -0.6601 -0.1027 0.2180 +17107TIP3 H1 6713 1.126 4.454 10.818 -1.2462 0.4752 -0.0745 +17107TIP3 H2 6714 1.109 4.560 10.925 2.8565 -0.7613 2.0361 +17108TIP3 OH2 6715 2.786 3.825 11.274 -0.0254 -0.5406 -0.3131 +17108TIP3 H1 6716 2.752 3.738 11.257 0.1843 -0.3225 -2.0384 +17108TIP3 H2 6717 2.860 3.834 11.214 -0.8941 1.3059 -1.1894 +17109TIP3 OH2 6718 1.484 0.322 14.907 0.4230 -0.0170 -0.1695 +17109TIP3 H1 6719 1.509 0.414 14.900 2.4082 -0.4355 0.6670 +17109TIP3 H2 6720 1.529 0.291 14.986 0.4540 -1.8932 -0.8764 +17110TIP3 OH2 6721 10.939 2.665 15.124 0.2475 0.6870 0.4493 +17110TIP3 H1 6722 10.929 2.607 15.048 3.1958 0.6406 -0.0029 +17110TIP3 H2 6723 10.928 2.607 15.200 -1.6745 0.5431 0.1214 +17111TIP3 OH2 6724 10.591 5.957 10.547 -0.0295 0.6585 0.1932 +17111TIP3 H1 6725 10.547 5.903 10.481 1.4949 -1.6282 0.9285 +17111TIP3 H2 6726 10.563 5.920 10.631 0.2292 1.7278 0.7691 +17112TIP3 OH2 6727 8.678 9.742 14.533 0.1307 0.3877 -0.1814 +17112TIP3 H1 6728 8.721 9.756 14.618 -0.6048 -2.6903 0.8200 +17112TIP3 H2 6729 8.746 9.703 14.479 0.3219 1.4557 -0.7414 +17113TIP3 OH2 6730 6.112 11.510 11.772 0.0292 -0.1170 -0.3403 +17113TIP3 H1 6731 6.128 11.542 11.683 0.8313 0.7928 0.1165 +17113TIP3 H2 6732 6.189 11.457 11.792 -0.2398 -0.4718 -0.2609 +17114TIP3 OH2 6733 2.454 7.204 12.486 -0.6997 0.1475 -0.3033 +17114TIP3 H1 6734 2.524 7.258 12.448 0.9621 -1.4786 0.2850 +17114TIP3 H2 6735 2.389 7.267 12.516 -0.5968 1.6362 -2.8770 +17115TIP3 OH2 6736 6.358 10.217 8.413 -0.1104 -0.6286 -0.3238 +17115TIP3 H1 6737 6.331 10.291 8.359 1.8896 -0.0081 -0.5698 +17115TIP3 H2 6738 6.329 10.240 8.502 0.9211 0.7140 -0.3118 +17116TIP3 OH2 6739 11.673 7.118 9.391 0.0482 0.3360 0.2338 +17116TIP3 H1 6740 11.719 7.087 9.469 1.7284 2.4049 0.1543 +17116TIP3 H2 6741 11.704 7.061 9.321 0.2481 -0.1093 0.6754 +17117TIP3 OH2 6742 4.803 6.640 13.717 -0.1139 0.2576 -0.3407 +17117TIP3 H1 6743 4.822 6.628 13.624 0.6927 0.6019 -0.2282 +17117TIP3 H2 6744 4.889 6.634 13.760 -0.5612 -0.6553 0.4668 +17118TIP3 OH2 6745 11.046 7.157 11.555 -0.1378 0.0554 -0.0683 +17118TIP3 H1 6746 10.986 7.186 11.623 1.0212 0.1495 0.9588 +17118TIP3 H2 6747 11.077 7.071 11.584 1.2138 0.5768 0.1266 +17119TIP3 OH2 6748 9.639 0.432 13.236 -0.5402 -0.2844 0.0381 +17119TIP3 H1 6749 9.682 0.437 13.150 -0.1990 2.4029 0.2762 +17119TIP3 H2 6750 9.711 0.417 13.298 -0.2856 1.2941 0.1552 +17120TIP3 OH2 6751 8.046 2.589 9.388 -0.0585 0.2755 -0.5448 +17120TIP3 H1 6752 7.999 2.508 9.404 0.3525 -0.0317 -0.8935 +17120TIP3 H2 6753 8.084 2.579 9.301 1.9552 -0.1359 0.3300 +17121TIP3 OH2 6754 7.561 10.873 12.977 -0.0938 0.5866 -0.3253 +17121TIP3 H1 6755 7.493 10.813 12.947 -0.7260 0.5489 1.1044 +17121TIP3 H2 6756 7.561 10.864 13.072 0.0017 2.6157 -0.0915 +17122TIP3 OH2 6757 10.393 2.628 13.684 -0.0453 0.0639 0.0578 +17122TIP3 H1 6758 10.439 2.559 13.731 -1.5997 -0.8631 0.2871 +17122TIP3 H2 6759 10.425 2.622 13.594 2.1187 1.1251 0.6779 +17123TIP3 OH2 6760 8.104 3.622 11.022 -0.3757 -0.1129 -0.3788 +17123TIP3 H1 6761 8.021 3.580 10.999 -2.8862 2.2204 3.3135 +17123TIP3 H2 6762 8.111 3.696 10.962 -2.2350 0.9407 0.6140 +17124TIP3 OH2 6763 1.221 0.982 12.555 -0.1673 0.0232 -0.0894 +17124TIP3 H1 6764 1.216 0.984 12.459 -1.0574 -1.0496 -0.0860 +17124TIP3 H2 6765 1.153 0.919 12.581 0.1535 0.2047 1.2385 +17125TIP3 OH2 6766 10.625 3.230 11.767 -0.3009 -0.0383 0.0261 +17125TIP3 H1 6767 10.558 3.298 11.774 -0.1842 0.1759 -0.8272 +17125TIP3 H2 6768 10.576 3.148 11.769 -0.3305 -0.0307 2.6188 +17126TIP3 OH2 6769 1.637 6.268 14.710 -0.5185 -0.4218 0.6883 +17126TIP3 H1 6770 1.704 6.304 14.769 -0.1772 0.7256 -0.3573 +17126TIP3 H2 6771 1.577 6.221 14.768 0.5667 -0.5124 1.7827 +17127TIP3 OH2 6772 4.544 9.345 15.399 0.6572 -0.3018 -0.0652 +17127TIP3 H1 6773 4.639 9.353 15.408 0.8979 -1.5830 -1.1639 +17127TIP3 H2 6774 4.511 9.349 15.489 1.8123 -0.6015 0.3878 +17128TIP3 OH2 6775 2.661 0.821 14.419 0.1706 0.1049 -0.0791 +17128TIP3 H1 6776 2.703 0.797 14.337 0.4699 1.3786 -0.3281 +17128TIP3 H2 6777 2.721 0.789 14.487 0.2890 -0.2944 -0.3665 +17129TIP3 OH2 6778 6.374 1.578 8.697 0.2758 0.6376 0.5061 +17129TIP3 H1 6779 6.300 1.630 8.727 0.6907 2.0876 -0.8314 +17129TIP3 H2 6780 6.396 1.522 8.771 -0.4388 2.1123 1.8862 +17130TIP3 OH2 6781 8.942 5.674 8.892 -0.0713 0.3478 -0.5134 +17130TIP3 H1 6782 8.943 5.684 8.797 -0.4781 -2.5401 -0.9267 +17130TIP3 H2 6783 8.957 5.580 8.906 0.2889 0.7392 2.3007 +17131TIP3 OH2 6784 8.118 0.805 14.090 0.1270 -0.1116 0.3475 +17131TIP3 H1 6785 8.125 0.794 14.184 -0.2885 1.2697 0.5582 +17131TIP3 H2 6786 8.059 0.736 14.061 0.7137 -0.9026 1.0044 +17132TIP3 OH2 6787 7.219 6.693 13.640 -0.0013 -0.0633 -0.2094 +17132TIP3 H1 6788 7.302 6.697 13.592 0.8527 0.4899 1.2573 +17132TIP3 H2 6789 7.164 6.636 13.587 1.6186 -1.1836 -0.7737 +17133TIP3 OH2 6790 11.675 2.363 9.306 -0.0002 -0.0921 -0.1389 +17133TIP3 H1 6791 11.601 2.412 9.270 -0.0744 0.8345 1.1995 +17133TIP3 H2 6792 11.752 2.411 9.275 -0.0051 -0.2704 -0.4277 +17134TIP3 OH2 6793 7.346 6.415 16.060 -0.2276 -0.2544 -0.2281 +17134TIP3 H1 6794 7.311 6.496 16.099 0.6518 0.0838 -0.1130 +17134TIP3 H2 6795 7.283 6.348 16.085 0.0959 0.0284 1.4691 +17135TIP3 OH2 6796 8.109 0.719 12.273 -0.4532 0.4576 -0.1441 +17135TIP3 H1 6797 8.058 0.639 12.288 -1.4687 1.0392 -0.4159 +17135TIP3 H2 6798 8.110 0.763 12.358 2.6313 -1.2045 0.8402 +17136TIP3 OH2 6799 0.500 4.340 7.524 0.1075 0.2975 -0.0137 +17136TIP3 H1 6800 0.458 4.256 7.505 0.2860 0.0802 0.5309 +17136TIP3 H2 6801 0.431 4.405 7.513 -0.2531 -0.0090 0.4017 +17137TIP3 OH2 6802 3.529 2.331 11.949 -0.2799 0.0205 -0.0770 +17137TIP3 H1 6803 3.443 2.352 11.912 -0.6486 -0.3733 0.5553 +17137TIP3 H2 6804 3.522 2.240 11.977 0.4917 -0.1547 -0.4368 +17138TIP3 OH2 6805 8.071 6.059 12.889 -0.3287 0.3411 -0.5037 +17138TIP3 H1 6806 8.134 6.132 12.881 0.8091 -0.4353 0.9371 +17138TIP3 H2 6807 8.121 5.981 12.865 -1.5782 -0.0091 -2.1799 +17139TIP3 OH2 6808 0.030 8.472 10.224 -0.0762 0.1500 -0.2478 +17139TIP3 H1 6809 0.123 8.472 10.204 0.6126 2.1967 2.3821 +17139TIP3 H2 6810 0.017 8.397 10.281 0.1456 0.3213 0.0302 +17140TIP3 OH2 6811 11.608 1.254 12.605 -0.3228 0.4471 0.2934 +17140TIP3 H1 6812 11.687 1.308 12.606 0.3321 -0.4789 1.0608 +17140TIP3 H2 6813 11.635 1.172 12.646 -0.6899 -1.3200 -2.7433 +17141TIP3 OH2 6814 10.767 5.061 7.569 -0.0159 0.5128 0.0970 +17141TIP3 H1 6815 10.697 5.109 7.613 -1.3291 0.2525 -1.5893 +17141TIP3 H2 6816 10.724 5.021 7.493 1.6147 -1.0823 -0.0484 +17142TIP3 OH2 6817 7.935 10.053 15.539 -0.4940 0.0089 0.0082 +17142TIP3 H1 6818 7.850 10.008 15.544 -0.3737 -0.1039 1.4370 +17142TIP3 H2 6819 7.945 10.093 15.625 -0.1663 2.0211 -0.9259 +17143TIP3 OH2 6820 4.195 6.937 8.729 -0.1663 0.5441 -0.3270 +17143TIP3 H1 6821 4.194 7.022 8.773 -0.2210 0.3476 0.0497 +17143TIP3 H2 6822 4.142 6.951 8.650 1.4802 1.4236 -1.3370 +17144TIP3 OH2 6823 7.738 7.338 7.345 0.0018 -0.8352 0.6967 +17144TIP3 H1 6824 7.756 7.244 7.344 -0.0236 -0.8821 -1.9832 +17144TIP3 H2 6825 7.674 7.352 7.275 1.1511 1.3456 -0.0449 +17145TIP3 OH2 6826 6.230 5.096 11.681 0.0323 0.1616 -1.1314 +17145TIP3 H1 6827 6.314 5.059 11.707 -0.0060 0.6303 -0.3050 +17145TIP3 H2 6828 6.244 5.129 11.592 0.1989 -1.3743 -1.7014 +17146TIP3 OH2 6829 7.405 6.423 6.453 -0.7878 0.1620 0.7064 +17146TIP3 H1 6830 7.480 6.367 6.475 -1.8507 -1.2267 0.9474 +17146TIP3 H2 6831 7.362 6.441 6.536 -0.7712 0.8977 0.5632 +17147TIP3 OH2 6832 8.330 4.319 15.096 -0.0012 -0.1316 0.4684 +17147TIP3 H1 6833 8.270 4.379 15.140 0.1976 1.9235 -1.8553 +17147TIP3 H2 6834 8.381 4.374 15.037 0.2240 -2.5501 -1.8082 +17148TIP3 OH2 6835 9.360 5.948 8.012 -0.5617 0.0723 0.5588 +17148TIP3 H1 6836 9.347 5.855 7.993 -0.3614 0.7059 -3.3074 +17148TIP3 H2 6837 9.273 5.981 8.035 -0.4113 -1.2275 3.4218 +17149TIP3 OH2 6838 4.004 0.127 11.198 0.1720 0.4143 0.2012 +17149TIP3 H1 6839 3.967 0.150 11.112 1.3481 -0.4456 -0.5707 +17149TIP3 H2 6840 4.060 0.201 11.220 0.9336 0.0521 -0.4455 +17150TIP3 OH2 6841 6.340 2.617 14.807 -0.9062 0.1626 0.1568 +17150TIP3 H1 6842 6.350 2.528 14.843 -1.2792 0.0279 -0.0632 +17150TIP3 H2 6843 6.259 2.613 14.757 -3.5247 1.8435 3.8224 +17151TIP3 OH2 6844 0.296 2.750 12.061 0.7355 0.1538 -0.0916 +17151TIP3 H1 6845 0.261 2.791 12.140 -0.1621 -1.1287 0.1945 +17151TIP3 H2 6846 0.221 2.704 12.022 1.4881 -0.3892 -0.9384 +17152TIP3 OH2 6847 7.672 3.593 7.709 -0.2142 0.3601 -0.5128 +17152TIP3 H1 6848 7.623 3.546 7.777 -2.6314 1.1324 -1.5977 +17152TIP3 H2 6849 7.671 3.534 7.633 -0.3277 0.7669 -0.8356 +17153TIP3 OH2 6850 9.388 1.807 16.295 -0.6739 -0.4601 -0.3358 +17153TIP3 H1 6851 9.439 1.739 16.250 1.5446 1.1381 -0.3786 +17153TIP3 H2 6852 9.371 1.873 16.228 -0.3886 0.3081 0.3313 +17154TIP3 OH2 6853 1.957 4.619 10.226 -0.3042 0.4240 -0.9100 +17154TIP3 H1 6854 1.977 4.566 10.149 0.4690 0.6880 -0.8962 +17154TIP3 H2 6855 1.922 4.556 10.289 0.1242 0.0113 -1.0788 +17155TIP3 OH2 6856 9.814 1.502 11.935 0.0738 0.3315 0.1246 +17155TIP3 H1 6857 9.894 1.480 11.888 0.5403 1.0381 0.5773 +17155TIP3 H2 6858 9.794 1.591 11.908 0.1871 0.6405 1.0396 +17156TIP3 OH2 6859 11.376 10.019 8.907 -0.1739 -0.1333 -0.1140 +17156TIP3 H1 6860 11.451 9.994 8.854 -0.3235 -1.3387 0.2113 +17156TIP3 H2 6861 11.358 10.109 8.882 1.4847 0.2499 -0.0777 +17157TIP3 OH2 6862 6.894 5.949 9.830 -0.0539 -0.3356 0.3146 +17157TIP3 H1 6863 6.838 5.964 9.753 0.1416 -1.0113 0.0357 +17157TIP3 H2 6864 6.983 5.961 9.798 -0.0019 0.1916 0.6337 +17158TIP3 OH2 6865 9.016 11.009 9.491 -0.1808 0.0741 0.0408 +17158TIP3 H1 6866 8.998 10.942 9.557 2.5617 0.8851 1.7916 +17158TIP3 H2 6867 9.076 10.967 9.429 -1.3907 -0.1516 -1.0263 +17159TIP3 OH2 6868 9.451 0.246 11.651 0.1784 -0.2755 0.6802 +17159TIP3 H1 6869 9.395 0.175 11.619 2.6429 -1.8645 -0.4054 +17159TIP3 H2 6870 9.398 0.289 11.719 -1.4904 -3.0726 1.3370 +17160TIP3 OH2 6871 7.824 0.928 11.919 0.4013 0.0209 0.5987 +17160TIP3 H1 6872 7.895 0.975 11.963 0.0854 0.1201 1.0071 +17160TIP3 H2 6873 7.859 0.908 11.832 1.5883 -1.5327 1.3921 +17161TIP3 OH2 6874 4.632 3.742 14.204 -0.2292 0.3019 0.0758 +17161TIP3 H1 6875 4.586 3.815 14.246 -0.5844 0.5999 -0.8096 +17161TIP3 H2 6876 4.724 3.767 14.207 -0.1175 -0.1731 1.6190 +17162TIP3 OH2 6877 3.269 0.454 14.477 0.4446 0.1003 0.2156 +17162TIP3 H1 6878 3.207 0.381 14.477 -1.4229 1.6350 0.1573 +17162TIP3 H2 6879 3.350 0.416 14.512 -0.1304 -2.2529 -0.8284 +17163TIP3 OH2 6880 3.085 7.505 13.811 -0.0383 -0.1435 -0.0264 +17163TIP3 H1 6881 3.068 7.413 13.789 0.6560 -0.2404 -0.2050 +17163TIP3 H2 6882 3.021 7.555 13.759 -0.5125 -0.5315 0.1806 +17164TIP3 OH2 6883 3.884 1.698 15.800 0.0468 -0.0374 0.1911 +17164TIP3 H1 6884 3.814 1.662 15.854 -0.2980 1.3689 0.7075 +17164TIP3 H2 6885 3.839 1.737 15.725 0.4107 -0.5431 -0.3026 +17165TIP3 OH2 6886 0.039 5.749 11.138 0.3092 -0.2586 0.2988 +17165TIP3 H1 6887 0.077 5.704 11.063 -1.8441 -1.1546 -0.3489 +17165TIP3 H2 6888 0.091 5.828 11.148 0.3276 0.1756 -2.5117 +17166TIP3 OH2 6889 10.547 11.306 11.404 -0.6879 -0.0957 0.1273 +17166TIP3 H1 6890 10.517 11.227 11.448 3.2201 -1.8830 0.0399 +17166TIP3 H2 6891 10.561 11.279 11.313 -0.4235 1.0574 -0.1988 +17167TIP3 OH2 6892 1.276 8.381 13.154 -0.0360 0.0199 -0.0562 +17167TIP3 H1 6893 1.227 8.368 13.072 0.9164 -1.8822 -0.3834 +17167TIP3 H2 6894 1.218 8.345 13.222 0.4629 -1.3634 -0.3281 +17168TIP3 OH2 6895 0.239 8.752 8.357 0.1043 0.1532 0.4708 +17168TIP3 H1 6896 0.257 8.661 8.335 -1.8938 -0.3143 0.6049 +17168TIP3 H2 6897 0.321 8.784 8.396 0.5283 -1.8642 1.3476 +17169TIP3 OH2 6898 11.573 2.933 14.741 0.5305 -0.1865 0.2598 +17169TIP3 H1 6899 11.660 2.943 14.781 0.9881 -0.8647 -0.5191 +17169TIP3 H2 6900 11.516 2.991 14.791 1.4422 0.2838 0.7715 +17170TIP3 OH2 6901 7.744 7.374 10.273 0.0112 0.5262 -0.6229 +17170TIP3 H1 6902 7.683 7.316 10.319 0.1901 -0.3255 -1.4129 +17170TIP3 H2 6903 7.688 7.441 10.233 -0.2910 0.4103 -0.3960 +17171TIP3 OH2 6904 4.477 9.874 10.714 0.2426 0.5102 0.2786 +17171TIP3 H1 6905 4.512 9.904 10.798 -0.3848 -0.3060 0.8653 +17171TIP3 H2 6906 4.476 9.778 10.722 -0.6122 0.4543 -0.3240 +17172TIP3 OH2 6907 2.944 6.869 11.214 0.1223 0.2312 0.2311 +17172TIP3 H1 6908 2.940 6.909 11.301 -0.2536 0.2133 0.2255 +17172TIP3 H2 6909 2.954 6.775 11.232 0.2995 0.2528 0.2511 +17173TIP3 OH2 6910 2.940 6.903 9.042 0.2535 0.2347 0.3523 +17173TIP3 H1 6911 2.899 6.989 9.037 -0.4037 -0.1196 -3.8027 +17173TIP3 H2 6912 2.872 6.842 9.015 1.9209 -1.0056 -1.2704 +17174TIP3 OH2 6913 7.470 9.904 10.070 -0.4356 0.1345 0.3398 +17174TIP3 H1 6914 7.416 9.888 9.992 -1.3853 -0.9615 1.1881 +17174TIP3 H2 6915 7.557 9.923 10.035 -0.3757 -2.1752 -0.9713 +17175TIP3 OH2 6916 10.144 7.094 12.818 -0.3112 -0.1368 -0.1020 +17175TIP3 H1 6917 10.098 7.020 12.778 0.4938 -0.3920 -0.5782 +17175TIP3 H2 6918 10.085 7.168 12.806 -0.5165 -0.4161 -0.8828 +17176TIP3 OH2 6919 0.531 7.505 10.224 0.0317 -0.0163 0.2079 +17176TIP3 H1 6920 0.604 7.507 10.163 1.6922 0.5277 2.1209 +17176TIP3 H2 6921 0.465 7.562 10.185 0.6747 -0.3508 -1.4490 +17177TIP3 OH2 6922 9.464 6.298 20.076 -0.5568 -0.8230 0.4501 +17177TIP3 H1 6923 9.484 6.281 19.984 -2.3755 2.5035 -0.7186 +17177TIP3 H2 6924 9.374 6.265 20.087 -0.2900 -1.3527 1.1188 +17178TIP3 OH2 6925 9.158 7.941 15.610 -0.7127 0.3241 -0.1893 +17178TIP3 H1 6926 9.196 8.025 15.586 -2.1827 0.5696 -1.8565 +17178TIP3 H2 6927 9.089 7.926 15.545 0.3798 -2.8301 -0.8100 +17179TIP3 OH2 6928 9.412 10.824 13.448 -0.0913 0.8545 -0.4997 +17179TIP3 H1 6929 9.414 10.913 13.413 0.6448 1.6984 1.5296 +17179TIP3 H2 6930 9.490 10.782 13.411 -0.4873 1.0150 -1.5362 +17180TIP3 OH2 6931 10.525 11.399 13.373 0.2043 -0.0005 0.2063 +17180TIP3 H1 6932 10.509 11.331 13.439 -0.3415 1.0421 1.1747 +17180TIP3 H2 6933 10.437 11.421 13.341 0.3899 0.1716 -0.1864 +17181TIP3 OH2 6934 10.276 11.365 14.087 0.6671 0.7580 0.0119 +17181TIP3 H1 6935 10.318 11.287 14.050 0.5632 -0.1883 1.7707 +17181TIP3 H2 6936 10.333 11.437 14.063 1.5926 -0.0779 -0.3704 +17182TIP3 OH2 6937 10.035 5.150 11.759 -0.6710 0.6361 -0.3063 +17182TIP3 H1 6938 10.107 5.092 11.735 0.2592 2.1690 -1.4387 +17182TIP3 H2 6939 10.035 5.150 11.855 -1.1714 -1.7272 -0.2625 +17183TIP3 OH2 6940 7.082 10.851 12.977 -0.0137 -0.2604 0.0206 +17183TIP3 H1 6941 7.054 10.828 13.066 1.5913 1.4363 1.0285 +17183TIP3 H2 6942 7.170 10.814 12.970 0.0008 -0.0830 -0.7655 +17184TIP3 OH2 6943 8.519 4.476 11.904 0.6722 0.2498 -0.3552 +17184TIP3 H1 6944 8.424 4.467 11.892 0.4395 1.8397 0.0961 +17184TIP3 H2 6945 8.541 4.412 11.972 0.2908 -1.5441 -1.8579 +17185TIP3 OH2 6946 6.640 6.005 13.531 -0.4948 0.1416 0.1629 +17185TIP3 H1 6947 6.633 5.920 13.576 1.4529 -0.8419 -1.2568 +17185TIP3 H2 6948 6.585 5.995 13.453 1.3945 -0.6657 -1.1270 +17186TIP3 OH2 6949 6.825 1.860 11.378 -0.3181 -0.5098 -0.0066 +17186TIP3 H1 6950 6.780 1.779 11.400 -1.4293 0.5319 1.8519 +17186TIP3 H2 6951 6.895 1.868 11.444 0.4764 -0.4748 -0.8348 +17187TIP3 OH2 6952 9.537 10.217 11.439 0.0213 0.0483 -0.1977 +17187TIP3 H1 6953 9.497 10.199 11.353 -0.3947 -0.2600 0.0569 +17187TIP3 H2 6954 9.626 10.245 11.418 0.5396 -1.7977 -0.6567 +17188TIP3 OH2 6955 2.833 11.618 15.073 0.1699 -0.1830 0.9646 +17188TIP3 H1 6956 2.818 11.633 15.167 -2.7230 0.6352 0.4653 +17188TIP3 H2 6957 2.927 11.634 15.061 0.9746 -1.8205 3.9422 +17189TIP3 OH2 6958 9.564 9.076 10.845 -0.3383 -0.6410 0.1193 +17189TIP3 H1 6959 9.568 9.028 10.928 0.3600 0.2098 0.5918 +17189TIP3 H2 6960 9.487 9.039 10.800 -2.0980 0.3705 2.0928 +17190TIP3 OH2 6961 9.301 11.305 12.693 0.0234 -0.2257 -0.0287 +17190TIP3 H1 6962 9.340 11.256 12.620 -0.4522 -0.3989 -0.1662 +17190TIP3 H2 6963 9.276 11.238 12.757 0.0303 -0.1067 0.0996 +17191TIP3 OH2 6964 0.240 0.900 10.554 0.2664 0.3243 0.0363 +17191TIP3 H1 6965 0.241 0.809 10.584 -3.9325 -0.0611 -0.3221 +17191TIP3 H2 6966 0.184 0.945 10.617 0.4244 2.1398 -1.0553 +17192TIP3 OH2 6967 10.667 3.948 8.418 -0.2149 0.1706 -0.0714 +17192TIP3 H1 6968 10.731 3.884 8.449 1.5587 1.5896 -0.6898 +17192TIP3 H2 6969 10.701 4.033 8.445 -2.2004 0.9478 0.1804 +17193TIP3 OH2 6970 2.256 5.727 8.482 0.2615 0.2304 0.7348 +17193TIP3 H1 6971 2.246 5.655 8.544 -0.0840 -0.5946 -0.2457 +17193TIP3 H2 6972 2.272 5.684 8.398 1.7234 1.3452 0.4106 +17194TIP3 OH2 6973 0.993 10.128 11.143 -0.1807 0.1070 -0.4903 +17194TIP3 H1 6974 1.051 10.059 11.178 -0.3981 0.7739 1.2630 +17194TIP3 H2 6975 0.920 10.080 11.104 -0.0782 -0.6946 0.2601 +17195TIP3 OH2 6976 3.450 8.101 12.692 0.3102 -0.1113 0.0023 +17195TIP3 H1 6977 3.414 8.020 12.728 -0.1954 -0.2681 -0.8304 +17195TIP3 H2 6978 3.495 8.073 12.611 -1.2560 0.6213 -1.1737 +17196TIP3 OH2 6979 9.816 9.135 11.077 -0.0232 0.4446 0.6334 +17196TIP3 H1 6980 9.874 9.060 11.062 0.6421 0.8332 1.1840 +17196TIP3 H2 6981 9.782 9.122 11.165 0.4711 1.0239 0.9188 +17197TIP3 OH2 6982 6.877 7.745 12.747 0.3174 0.3545 0.2814 +17197TIP3 H1 6983 6.859 7.688 12.672 -1.6059 1.5096 -0.2010 +17197TIP3 H2 6984 6.964 7.779 12.731 0.5301 -0.5747 -0.6417 +17198TIP3 OH2 6985 6.029 11.248 8.899 0.4685 -0.2899 0.5681 +17198TIP3 H1 6986 5.996 11.205 8.819 0.2137 1.6578 -0.4460 +17198TIP3 H2 6987 6.119 11.271 8.878 0.0308 1.3104 0.3527 +17199TIP3 OH2 6988 1.129 5.704 15.157 -0.1200 0.4364 0.2443 +17199TIP3 H1 6989 1.152 5.615 15.129 -1.2569 0.2143 -0.0454 +17199TIP3 H2 6990 1.035 5.700 15.173 -0.2841 1.7280 -0.2797 +17200TIP3 OH2 6991 10.019 3.171 15.800 -0.5074 0.1831 -0.2503 +17200TIP3 H1 6992 9.937 3.218 15.783 0.4073 1.9319 -0.0549 +17200TIP3 H2 6993 10.056 3.155 15.713 -1.2661 -1.0806 -0.3703 +17201TIP3 OH2 6994 7.870 7.799 12.471 0.3593 -0.0370 -0.1144 +17201TIP3 H1 6995 7.936 7.865 12.490 1.4666 -1.3520 0.8054 +17201TIP3 H2 6996 7.920 7.722 12.445 -0.8307 -0.9160 0.1173 +17202TIP3 OH2 6997 8.865 6.617 8.244 -0.0663 -0.3162 -0.1366 +17202TIP3 H1 6998 8.798 6.684 8.235 -0.2083 -0.5849 -1.1759 +17202TIP3 H2 6999 8.837 6.546 8.185 0.3322 -1.0795 0.5662 +17203TIP3 OH2 7000 2.280 4.178 10.923 -0.1840 -0.0632 0.1169 +17203TIP3 H1 7001 2.289 4.131 11.006 0.0545 -1.5245 -0.6853 +17203TIP3 H2 7002 2.370 4.183 10.890 -0.2114 0.9958 0.1933 +17204TIP3 OH2 7003 9.221 10.749 12.236 0.4476 -0.4762 0.3493 +17204TIP3 H1 7004 9.264 10.781 12.316 1.0283 -3.8167 1.5459 +17204TIP3 H2 7005 9.129 10.743 12.260 0.4700 -0.5409 0.4195 +17205TIP3 OH2 7006 10.841 9.960 8.688 0.2584 0.0041 -0.0572 +17205TIP3 H1 7007 10.859 10.038 8.740 -0.0995 -1.3832 2.2650 +17205TIP3 H2 7008 10.780 9.990 8.621 0.0514 1.6919 0.8404 +17206TIP3 OH2 7009 7.891 1.619 9.207 0.2018 0.2936 -0.0023 +17206TIP3 H1 7010 7.894 1.541 9.262 -0.5407 0.8011 0.7861 +17206TIP3 H2 7011 7.952 1.601 9.136 -0.5380 -1.3210 -0.2620 +17207TIP3 OH2 7012 7.483 1.538 15.514 -0.4688 -0.6397 0.4662 +17207TIP3 H1 7013 7.469 1.477 15.441 -1.1373 -0.6897 0.6326 +17207TIP3 H2 7014 7.404 1.592 15.516 -0.4365 -0.6076 1.1326 +17208TIP3 OH2 7015 7.007 0.699 10.635 0.1343 0.0192 0.5914 +17208TIP3 H1 7016 7.085 0.739 10.596 2.8888 -4.0496 1.2010 +17208TIP3 H2 7017 6.978 0.636 10.569 -0.5247 -0.8401 1.6723 +17209TIP3 OH2 7018 1.833 10.500 8.263 0.6466 0.3397 -0.6041 +17209TIP3 H1 7019 1.819 10.542 8.348 1.4712 0.6477 -0.6112 +17209TIP3 H2 7020 1.924 10.521 8.240 1.3192 -2.0225 -0.3099 +17210TIP3 OH2 7021 10.181 4.867 14.030 0.6561 0.1908 0.0512 +17210TIP3 H1 7022 10.196 4.776 14.004 -0.6887 -0.0818 0.1930 +17210TIP3 H2 7023 10.222 4.873 14.116 0.2077 -0.4627 0.3229 +17211TIP3 OH2 7024 1.395 3.704 8.494 0.2373 -0.3226 0.2109 +17211TIP3 H1 7025 1.411 3.761 8.569 -1.8698 3.0203 -1.6242 +17211TIP3 H2 7026 1.312 3.661 8.513 0.2448 -0.3282 0.2314 +17212TIP3 OH2 7027 3.638 8.431 11.913 -0.4283 0.0987 0.0499 +17212TIP3 H1 7028 3.676 8.518 11.925 -0.3026 0.1335 -0.5509 +17212TIP3 H2 7029 3.614 8.428 11.820 0.8821 -1.0293 -0.2871 +17213TIP3 OH2 7030 0.441 4.877 9.893 0.1845 -0.3314 -0.3035 +17213TIP3 H1 7031 0.404 4.827 9.966 -0.5745 1.2839 0.4601 +17213TIP3 H2 7032 0.520 4.918 9.929 -0.4255 0.8168 -0.2511 +17214TIP3 OH2 7033 5.717 0.112 13.011 -0.1110 0.4895 0.0799 +17214TIP3 H1 7034 5.810 0.108 12.989 -0.4562 -0.5174 -1.3712 +17214TIP3 H2 7035 5.675 0.056 12.946 -1.5150 -0.9060 2.0517 +17215TIP3 OH2 7036 1.557 2.412 11.957 -0.3005 -0.0656 -0.1718 +17215TIP3 H1 7037 1.634 2.383 12.006 -1.8693 -2.1561 1.1994 +17215TIP3 H2 7038 1.553 2.507 11.973 0.8313 -0.2459 1.3991 +17216TIP3 OH2 7039 1.179 5.862 14.571 0.3604 0.4442 0.2853 +17216TIP3 H1 7040 1.161 5.770 14.590 0.9072 -0.1714 -1.9323 +17216TIP3 H2 7041 1.273 5.872 14.588 0.3346 0.5478 0.3664 +17217TIP3 OH2 7042 1.433 7.557 8.695 -0.3988 0.3135 -0.2399 +17217TIP3 H1 7043 1.453 7.464 8.692 0.3698 0.4384 0.6928 +17217TIP3 H2 7044 1.507 7.599 8.651 -0.2654 0.5468 0.2010 +17218TIP3 OH2 7045 4.963 2.414 11.598 -0.3431 -0.4687 -0.1415 +17218TIP3 H1 7046 4.935 2.503 11.574 1.3225 1.2114 3.3556 +17218TIP3 H2 7047 4.901 2.387 11.664 1.3954 -0.1233 1.7283 +17219TIP3 OH2 7048 1.186 1.557 10.614 -0.0864 0.1655 -0.0540 +17219TIP3 H1 7049 1.240 1.570 10.536 2.3126 -0.1624 1.4423 +17219TIP3 H2 7050 1.105 1.604 10.595 1.8919 3.4517 -1.2567 +17220TIP3 OH2 7051 1.395 2.505 10.356 0.1416 -0.5470 0.3013 +17220TIP3 H1 7052 1.397 2.423 10.405 -1.6392 -0.7925 -0.0016 +17220TIP3 H2 7053 1.370 2.480 10.268 -2.9646 0.5174 0.7699 +17221TIP3 OH2 7054 0.035 5.680 14.491 -0.2556 -0.1328 0.2187 +17221TIP3 H1 7055 0.042 5.775 14.501 0.9504 -0.1692 -0.2015 +17221TIP3 H2 7056 0.119 5.653 14.456 -1.4511 -1.0289 -2.1752 +17222TIP3 OH2 7057 9.994 10.873 15.791 -0.1468 0.1617 -0.4325 +17222TIP3 H1 7058 10.061 10.881 15.859 -0.6682 -0.0592 0.1167 +17222TIP3 H2 7059 9.927 10.817 15.831 0.0507 -0.9028 -1.5261 +17223TIP3 OH2 7060 6.327 11.621 18.129 -0.1127 -0.2818 -0.1529 +17223TIP3 H1 7061 6.274 11.700 18.125 1.7170 0.9973 -0.6035 +17223TIP3 H2 7062 6.334 11.601 18.222 1.2529 1.4598 0.1737 +17224TIP3 OH2 7063 9.543 11.244 13.116 -0.1441 -0.3048 0.0282 +17224TIP3 H1 7064 9.557 11.225 13.023 1.5155 -0.3543 0.2547 +17224TIP3 H2 7065 9.487 11.322 13.116 0.8185 0.4353 -1.0615 +17225TIP3 OH2 7066 10.446 9.369 14.709 -0.2092 0.4901 -0.2557 +17225TIP3 H1 7067 10.521 9.323 14.748 0.0653 0.6668 -0.5680 +17225TIP3 H2 7068 10.377 9.361 14.774 0.1175 0.4278 0.0892 +17226TIP3 OH2 7069 5.111 2.373 9.184 -0.1941 0.2536 0.2411 +17226TIP3 H1 7070 5.155 2.344 9.264 0.0271 -0.5081 -0.1435 +17226TIP3 H2 7071 5.043 2.307 9.169 0.8776 -0.6076 -1.1340 +17227TIP3 OH2 7072 4.509 6.223 12.868 -0.1218 -0.2045 0.9070 +17227TIP3 H1 7073 4.454 6.153 12.831 -0.6480 -0.3161 1.8717 +17227TIP3 H2 7074 4.453 6.300 12.867 0.7063 0.4313 -0.8639 +17228TIP3 OH2 7075 11.278 4.799 7.765 -0.3326 0.5353 0.1066 +17228TIP3 H1 7076 11.313 4.831 7.682 -1.5233 2.2603 0.2300 +17228TIP3 H2 7077 11.223 4.724 7.741 1.9024 -1.1072 -0.2582 +17229TIP3 OH2 7078 4.196 6.256 8.035 -0.2853 -0.2770 0.1114 +17229TIP3 H1 7079 4.218 6.163 8.036 -1.3977 -0.5612 1.7245 +17229TIP3 H2 7080 4.193 6.281 8.127 0.1265 1.4002 -0.3066 +17230TIP3 OH2 7081 8.780 2.112 16.515 -0.2078 -0.0494 -0.3535 +17230TIP3 H1 7082 8.750 2.200 16.492 1.3927 0.5347 -0.3273 +17230TIP3 H2 7083 8.868 2.107 16.478 0.4025 -0.9943 1.1404 +17231TIP3 OH2 7084 4.999 10.314 12.279 -0.5216 0.0616 0.1354 +17231TIP3 H1 7085 4.964 10.237 12.324 -2.1091 0.6852 0.0123 +17231TIP3 H2 7086 4.932 10.338 12.216 0.6504 0.6211 -0.9405 +17232TIP3 OH2 7087 1.392 9.758 22.994 -0.3798 -0.3824 0.3883 +17232TIP3 H1 7088 1.460 9.706 23.036 0.7884 2.1565 1.8810 +17232TIP3 H2 7089 1.428 9.780 22.908 0.6119 0.6359 1.0309 +17233TIP3 OH2 7090 7.632 2.238 3.653 0.7211 0.1322 0.0509 +17233TIP3 H1 7091 7.608 2.308 3.592 -0.6566 0.6589 1.1306 +17233TIP3 H2 7092 7.723 2.255 3.675 1.5360 -0.5403 -2.4144 +17234TIP3 OH2 7093 10.155 10.376 3.296 -0.6533 -0.1002 -0.7677 +17234TIP3 H1 7094 10.125 10.311 3.359 -3.5351 -0.9701 -2.8048 +17234TIP3 H2 7095 10.200 10.324 3.229 -1.1389 0.2403 -1.3673 +17235TIP3 OH2 7096 9.302 0.315 2.695 -0.1747 -0.5215 0.9309 +17235TIP3 H1 7097 9.312 0.345 2.786 1.3300 -0.8892 0.9026 +17235TIP3 H2 7098 9.378 0.351 2.650 -1.6434 0.9190 -0.5693 +17236TIP3 OH2 7099 9.580 3.243 21.171 -0.4281 -0.1601 -0.2750 +17236TIP3 H1 7100 9.605 3.332 21.147 0.0854 -0.0578 0.6005 +17236TIP3 H2 7101 9.507 3.255 21.231 -0.9520 -0.3733 -0.8545 +17237TIP3 OH2 7102 2.644 5.034 0.981 -0.0862 -0.3569 0.0122 +17237TIP3 H1 7103 2.655 4.949 0.937 -1.3938 -1.0896 1.0325 +17237TIP3 H2 7104 2.686 5.022 1.066 -1.2488 -0.3870 0.6037 +17238TIP3 OH2 7105 8.880 8.729 21.378 0.3951 0.4478 0.5996 +17238TIP3 H1 7106 8.877 8.791 21.451 -0.1342 -0.0362 0.9937 +17238TIP3 H2 7107 8.801 8.676 21.388 -0.4179 1.2566 -1.1165 +17239TIP3 OH2 7108 9.030 6.205 0.605 0.0397 0.1964 -0.2041 +17239TIP3 H1 7109 8.942 6.210 0.569 0.4568 0.2796 -1.2607 +17239TIP3 H2 7110 9.075 6.283 0.570 0.7692 -0.2889 -0.3761 +17240TIP3 OH2 7111 2.341 2.975 1.612 0.4035 -0.0441 -0.2087 +17240TIP3 H1 7112 2.354 2.919 1.689 0.1303 0.7559 0.4282 +17240TIP3 H2 7113 2.429 2.984 1.575 0.7394 0.5283 0.6925 +17241TIP3 OH2 7114 1.114 5.170 2.399 -0.9773 0.3729 0.2396 +17241TIP3 H1 7115 1.036 5.174 2.344 -0.1584 2.3114 -0.8711 +17241TIP3 H2 7116 1.117 5.255 2.443 -0.2399 -0.2103 1.3753 +17242TIP3 OH2 7117 6.896 4.478 22.349 -0.1262 0.1396 -0.1428 +17242TIP3 H1 7118 6.804 4.451 22.341 0.0670 -0.1764 -1.7302 +17242TIP3 H2 7119 6.920 4.457 22.439 -0.9547 -1.9606 -0.3442 +17243TIP3 OH2 7120 7.641 4.433 1.248 0.1088 0.0728 0.6108 +17243TIP3 H1 7121 7.640 4.439 1.152 -0.2489 -0.6823 0.5660 +17243TIP3 H2 7122 7.566 4.377 1.270 1.4947 -1.6401 1.1867 +17244TIP3 OH2 7123 8.033 5.506 22.495 0.2251 -0.1698 -0.1359 +17244TIP3 H1 7124 8.027 5.489 22.401 0.2630 -0.7106 -0.0376 +17244TIP3 H2 7125 7.975 5.581 22.509 0.3076 -0.0119 -0.6074 +17245TIP3 OH2 7126 6.810 1.737 21.971 0.0110 0.2262 -0.3573 +17245TIP3 H1 7127 6.734 1.692 21.934 -1.0065 1.6792 -0.0728 +17245TIP3 H2 7128 6.833 1.685 22.048 -0.6674 -0.2453 -0.4641 +17246TIP3 OH2 7129 0.453 6.364 2.815 -0.0963 -0.6153 0.6373 +17246TIP3 H1 7130 0.446 6.414 2.896 -1.1761 -0.4230 0.4293 +17246TIP3 H2 7131 0.512 6.292 2.837 1.3470 0.6202 0.9926 +17247TIP3 OH2 7132 6.762 2.020 22.629 -0.5570 -0.8286 -0.3948 +17247TIP3 H1 7133 6.721 2.101 22.599 -0.4455 -0.6560 -0.0853 +17247TIP3 H2 7134 6.771 2.031 22.724 -0.8450 -1.3421 -0.3044 +17248TIP3 OH2 7135 8.760 3.860 2.024 0.1679 -0.0968 -0.3703 +17248TIP3 H1 7136 8.800 3.820 1.947 -0.6279 -0.6603 -0.4965 +17248TIP3 H2 7137 8.789 3.952 2.020 -0.3412 0.0353 -1.6731 +17249TIP3 OH2 7138 2.364 8.524 20.728 0.7789 0.2592 -0.5058 +17249TIP3 H1 7139 2.272 8.541 20.709 0.3823 -0.7900 0.4214 +17249TIP3 H2 7140 2.410 8.600 20.691 -0.4280 0.7295 -1.0981 +17250TIP3 OH2 7141 8.577 2.376 21.309 0.1920 -0.0243 0.5812 +17250TIP3 H1 7142 8.646 2.432 21.343 -0.0789 0.6746 -0.0143 +17250TIP3 H2 7143 8.616 2.289 21.306 0.7255 0.1893 1.1771 +17251TIP3 OH2 7144 11.406 10.851 2.927 0.2776 0.1796 0.0672 +17251TIP3 H1 7145 11.316 10.829 2.903 0.1407 0.1679 0.5850 +17251TIP3 H2 7146 11.446 10.767 2.950 1.5758 -0.4715 -3.7631 +17252TIP3 OH2 7147 3.340 2.788 0.122 0.1765 0.2634 0.3179 +17252TIP3 H1 7148 3.426 2.749 0.140 0.0582 -0.6358 -0.9826 +17252TIP3 H2 7149 3.335 2.861 0.183 2.0943 0.6641 0.0743 +17253TIP3 OH2 7150 1.839 2.693 21.380 -0.1456 0.3503 -0.0317 +17253TIP3 H1 7151 1.929 2.725 21.383 -0.1010 0.1865 0.5486 +17253TIP3 H2 7152 1.834 2.631 21.453 -0.2018 -1.0251 -1.1527 +17254TIP3 OH2 7153 0.965 2.906 19.977 -0.1272 -0.1369 0.0812 +17254TIP3 H1 7154 0.934 2.981 19.925 0.3366 -0.6692 -0.9844 +17254TIP3 H2 7155 0.898 2.895 20.044 0.6383 2.3396 1.3970 +17255TIP3 OH2 7156 2.857 11.435 2.479 -0.0752 -0.0343 0.0622 +17255TIP3 H1 7157 2.867 11.345 2.511 0.0535 -0.1194 -0.2130 +17255TIP3 H2 7158 2.913 11.439 2.401 -1.4281 -0.2394 -0.9594 +17256TIP3 OH2 7159 6.518 5.081 1.477 -0.5770 -0.2555 -0.5419 +17256TIP3 H1 7160 6.455 5.012 1.497 -0.6263 -0.5735 -1.7259 +17256TIP3 H2 7161 6.603 5.046 1.503 -0.1295 -2.0979 -3.8724 +17257TIP3 OH2 7162 2.095 2.493 22.687 0.2583 0.2539 -0.3483 +17257TIP3 H1 7163 2.138 2.539 22.615 0.7653 0.1843 -0.0935 +17257TIP3 H2 7164 2.013 2.462 22.649 1.0619 -0.8625 -1.2563 +17258TIP3 OH2 7165 0.884 2.094 22.552 0.3052 -0.1950 0.3214 +17258TIP3 H1 7166 0.974 2.065 22.543 -0.3224 -2.7509 1.3748 +17258TIP3 H2 7167 0.858 2.119 22.463 1.2496 -2.0967 -0.5565 +17259TIP3 OH2 7168 11.384 1.668 19.560 0.3536 -0.1606 -0.1567 +17259TIP3 H1 7169 11.432 1.732 19.507 -1.0356 0.5467 -0.6451 +17259TIP3 H2 7170 11.368 1.595 19.500 -0.0900 0.0723 -0.3282 +17260TIP3 OH2 7171 4.805 10.954 21.272 0.1053 -0.2205 -0.0375 +17260TIP3 H1 7172 4.735 10.923 21.330 2.1445 -1.8150 1.7273 +17260TIP3 H2 7173 4.832 10.875 21.224 1.5854 0.0458 0.3321 +17261TIP3 OH2 7174 6.533 3.735 23.068 -0.7511 -0.0010 0.0530 +17261TIP3 H1 7175 6.506 3.784 23.145 -0.7444 -1.6784 1.1763 +17261TIP3 H2 7176 6.459 3.743 23.008 0.1585 3.3019 -0.8614 +17262TIP3 OH2 7177 9.861 2.112 11.445 -0.1723 0.1939 -0.3331 +17262TIP3 H1 7178 9.857 2.192 11.497 0.1945 0.4794 -0.7314 +17262TIP3 H2 7179 9.935 2.063 11.482 0.0690 0.3826 -0.5628 +17263TIP3 OH2 7180 9.910 10.287 3.047 0.4023 -0.7059 0.0109 +17263TIP3 H1 7181 9.983 10.225 3.057 -0.6991 -2.1412 -0.4202 +17263TIP3 H2 7182 9.832 10.231 3.046 -0.7747 0.8459 1.2058 +17264TIP3 OH2 7183 4.014 5.301 19.290 -0.1133 -0.2209 0.1044 +17264TIP3 H1 7184 3.939 5.251 19.323 -0.3860 -0.3001 -0.6245 +17264TIP3 H2 7185 4.059 5.240 19.232 0.4581 -0.1344 0.4440 +17265TIP3 OH2 7186 4.478 5.032 20.357 -0.4555 0.8253 0.5539 +17265TIP3 H1 7187 4.566 5.047 20.323 -0.5795 0.5714 0.1004 +17265TIP3 H2 7188 4.446 5.119 20.381 0.1453 0.8469 1.3055 +17266TIP3 OH2 7189 1.650 6.564 20.298 -0.0730 -0.1193 -0.2914 +17266TIP3 H1 7190 1.576 6.620 20.323 0.2007 0.8485 -1.5245 +17266TIP3 H2 7191 1.726 6.622 20.298 0.6324 -1.0032 0.5292 +17267TIP3 OH2 7192 8.813 7.171 3.129 0.3579 0.5867 -0.8068 +17267TIP3 H1 7193 8.811 7.087 3.083 3.0840 -0.4547 0.7354 +17267TIP3 H2 7194 8.819 7.148 3.222 -0.3957 2.5424 -0.2175 +17268TIP3 OH2 7195 3.493 3.627 0.856 0.1466 -0.1303 -0.0819 +17268TIP3 H1 7196 3.545 3.557 0.896 -1.3383 -1.0307 0.3578 +17268TIP3 H2 7197 3.434 3.581 0.796 -1.5033 0.6299 0.8991 +17269TIP3 OH2 7198 8.878 1.825 22.989 0.3090 -0.2021 -0.1019 +17269TIP3 H1 7199 8.939 1.767 23.036 1.1346 0.7775 0.0675 +17269TIP3 H2 7200 8.933 1.895 22.955 -0.6407 0.3695 -0.4948 +17270TIP3 OH2 7201 6.221 3.215 0.619 0.1421 0.3099 -0.1762 +17270TIP3 H1 7202 6.293 3.240 0.561 -1.0024 -0.9454 -2.2734 +17270TIP3 H2 7203 6.146 3.265 0.588 -0.0521 1.3051 1.7295 +17271TIP3 OH2 7204 1.105 0.182 10.599 0.0437 0.3434 0.6074 +17271TIP3 H1 7205 1.047 0.256 10.583 -0.6930 0.0653 1.8639 +17271TIP3 H2 7206 1.057 0.106 10.568 0.4759 0.3048 0.0298 +17272TIP3 OH2 7207 7.465 3.819 3.674 -0.0348 -0.0499 0.4794 +17272TIP3 H1 7208 7.398 3.885 3.686 0.7401 0.6314 1.1564 +17272TIP3 H2 7209 7.493 3.796 3.762 0.5028 -0.4570 0.2149 +17273TIP3 OH2 7210 7.043 3.459 21.140 0.1485 0.1840 0.5480 +17273TIP3 H1 7211 7.095 3.477 21.062 0.5901 -1.0357 0.5346 +17273TIP3 H2 7212 7.012 3.370 21.128 -1.5394 0.7059 0.8050 +17274TIP3 OH2 7213 3.447 1.725 2.957 -0.2150 -0.0223 -0.0572 +17274TIP3 H1 7214 3.530 1.731 2.911 0.6649 0.9567 1.5883 +17274TIP3 H2 7215 3.469 1.693 3.044 -1.6673 -0.5392 0.1630 +17275TIP3 OH2 7216 11.202 4.180 10.120 -0.0162 0.0627 0.2403 +17275TIP3 H1 7217 11.202 4.197 10.214 -0.5857 1.6535 -0.0046 +17275TIP3 H2 7218 11.132 4.236 10.086 0.0890 -0.5902 -1.1146 +17276TIP3 OH2 7219 1.160 9.894 23.445 0.4133 0.3810 0.1386 +17276TIP3 H1 7220 1.113 9.957 23.390 -1.3024 -0.8289 0.1422 +17276TIP3 H2 7221 1.228 9.858 23.388 -0.0362 0.6124 -0.5513 +17277TIP3 OH2 7222 5.998 1.190 10.492 -0.0752 -0.4056 0.2818 +17277TIP3 H1 7223 6.020 1.104 10.456 0.2078 -1.6234 3.1139 +17277TIP3 H2 7224 6.054 1.199 10.569 0.2587 2.5834 -0.1722 +17278TIP3 OH2 7225 4.471 10.965 20.313 0.5448 0.3012 0.8915 +17278TIP3 H1 7226 4.445 11.010 20.393 0.6149 -0.7554 1.5212 +17278TIP3 H2 7227 4.524 11.029 20.265 -0.1224 1.1946 1.3259 +17279TIP3 OH2 7228 0.749 11.505 2.041 0.2811 0.0368 0.4347 +17279TIP3 H1 7229 0.756 11.581 2.100 0.7157 0.3370 0.0030 +17279TIP3 H2 7230 0.655 11.493 2.030 0.1810 1.4821 -0.7020 +17280TIP3 OH2 7231 2.826 9.454 1.012 -0.1505 0.9602 -0.4993 +17280TIP3 H1 7232 2.798 9.538 1.049 -1.1515 0.5258 -0.2361 +17280TIP3 H2 7233 2.745 9.413 0.981 -0.0335 -0.8968 1.3916 +17281TIP3 OH2 7234 8.996 5.975 1.600 -0.1407 0.1917 -0.5075 +17281TIP3 H1 7235 8.987 6.063 1.563 -1.6988 0.5128 0.5665 +17281TIP3 H2 7236 9.024 5.990 1.690 1.8898 -0.5275 -0.9660 +17282TIP3 OH2 7237 7.160 2.706 23.259 -0.3600 -0.2730 -0.2168 +17282TIP3 H1 7238 7.109 2.786 23.275 0.3660 0.3247 -0.7849 +17282TIP3 H2 7239 7.203 2.722 23.175 0.8311 -0.7204 0.2963 +17283TIP3 OH2 7240 5.460 10.553 20.338 -0.0877 -0.1406 -0.0715 +17283TIP3 H1 7241 5.486 10.473 20.384 -1.1820 -0.7264 -0.4574 +17283TIP3 H2 7242 5.542 10.585 20.300 0.4006 -0.9540 0.2553 +17284TIP3 OH2 7243 9.402 5.903 14.687 0.3386 0.3396 0.1454 +17284TIP3 H1 7244 9.389 5.809 14.678 2.6097 -0.0987 0.8744 +17284TIP3 H2 7245 9.357 5.926 14.768 -0.0705 -0.1369 0.0572 +17285TIP3 OH2 7246 5.328 3.679 18.809 -0.2854 -0.4788 0.2609 +17285TIP3 H1 7247 5.422 3.694 18.821 -0.0176 0.3443 -2.3258 +17285TIP3 H2 7248 5.289 3.766 18.809 -0.8657 -0.7342 0.0947 +17286TIP3 OH2 7249 4.493 4.872 1.992 -0.1899 0.2791 -0.3554 +17286TIP3 H1 7250 4.450 4.861 2.076 -0.2100 0.5074 -0.3350 +17286TIP3 H2 7251 4.579 4.832 2.004 0.9077 2.7430 0.6674 +17287TIP3 OH2 7252 7.703 9.247 22.383 0.1828 -0.0856 -0.1379 +17287TIP3 H1 7253 7.757 9.322 22.358 1.3526 -1.2382 -1.2135 +17287TIP3 H2 7254 7.625 9.254 22.329 1.4083 -0.9595 -2.1326 +17288TIP3 OH2 7255 8.050 8.737 0.272 -0.5112 -0.4419 0.5977 +17288TIP3 H1 7256 8.124 8.679 0.285 0.9924 1.3371 0.3741 +17288TIP3 H2 7257 8.045 8.788 0.353 -1.7938 -0.8397 0.7914 +17289TIP3 OH2 7258 8.706 0.859 23.063 -0.2209 0.7551 0.4554 +17289TIP3 H1 7259 8.708 0.834 22.971 -1.6215 0.1803 0.5509 +17289TIP3 H2 7260 8.619 0.896 23.075 0.7816 3.0856 1.0049 +17290TIP3 OH2 7261 9.582 6.376 22.269 0.1032 -0.4419 -0.5455 +17290TIP3 H1 7262 9.580 6.413 22.357 -0.8037 -0.2426 -0.6444 +17290TIP3 H2 7263 9.671 6.394 22.238 0.3797 -0.3591 0.2543 +17291TIP3 OH2 7264 9.317 4.930 10.879 0.1968 0.2608 -0.3847 +17291TIP3 H1 7265 9.241 4.922 10.820 1.6121 -0.0745 -2.2584 +17291TIP3 H2 7266 9.389 4.955 10.822 1.5291 0.5843 1.3548 +17292TIP3 OH2 7267 7.412 1.890 10.325 -0.5638 0.2653 -0.0599 +17292TIP3 H1 7268 7.460 1.967 10.354 2.1064 -1.4935 0.5046 +17292TIP3 H2 7269 7.471 1.847 10.262 -1.4491 -1.9038 0.4992 +17293TIP3 OH2 7270 6.337 2.483 4.036 -0.0631 0.3014 -0.5919 +17293TIP3 H1 7271 6.305 2.486 3.946 0.9434 3.1937 -0.9586 +17293TIP3 H2 7272 6.412 2.543 4.037 0.9202 -0.8094 1.8483 +17294TIP3 OH2 7273 2.550 7.121 0.705 0.2867 0.3307 -0.1057 +17294TIP3 H1 7274 2.492 7.196 0.717 1.0322 0.8745 0.1945 +17294TIP3 H2 7275 2.526 7.060 0.774 1.6724 1.5953 1.5851 +17295TIP3 OH2 7276 9.233 7.602 1.217 0.3103 0.0062 0.6212 +17295TIP3 H1 7277 9.187 7.521 1.241 1.4112 -0.6622 0.5264 +17295TIP3 H2 7278 9.305 7.573 1.161 0.4859 1.0979 0.2666 +17296TIP3 OH2 7279 9.498 5.540 1.518 -0.1235 -0.2247 0.6768 +17296TIP3 H1 7280 9.478 5.625 1.558 0.9181 -0.2824 1.3524 +17296TIP3 H2 7281 9.416 5.514 1.475 -0.5235 1.0044 0.6580 +17297TIP3 OH2 7282 7.777 10.774 0.784 0.1715 -0.3473 -0.4987 +17297TIP3 H1 7283 7.797 10.709 0.852 0.5629 -1.1309 -1.3443 +17297TIP3 H2 7284 7.715 10.834 0.826 1.1852 -0.2218 0.8732 +17298TIP3 OH2 7285 1.899 10.533 2.917 0.0251 0.1411 0.3981 +17298TIP3 H1 7286 1.918 10.545 2.824 1.7584 0.0285 0.7174 +17298TIP3 H2 7287 1.816 10.579 2.930 -0.2801 0.1079 -1.2075 +17299TIP3 OH2 7288 8.921 3.580 14.320 -0.2618 0.2000 0.0624 +17299TIP3 H1 7289 8.951 3.602 14.408 -0.5067 0.0191 0.1910 +17299TIP3 H2 7290 8.887 3.491 14.328 0.4642 -0.1264 -0.3910 +17300TIP3 OH2 7291 11.433 4.262 0.881 -0.0655 -0.1552 0.8043 +17300TIP3 H1 7292 11.498 4.229 0.819 -0.2680 1.0060 -0.0788 +17300TIP3 H2 7293 11.483 4.282 0.960 1.3818 3.5519 -0.7966 +17301TIP3 OH2 7294 4.775 10.473 11.813 0.4982 -0.1923 0.2211 +17301TIP3 H1 7295 4.820 10.436 11.736 0.7365 -0.5511 0.5278 +17301TIP3 H2 7296 4.686 10.437 11.807 0.0057 1.1150 -0.7974 +17302TIP3 OH2 7297 1.697 0.774 22.210 -0.3086 -0.0038 -0.1048 +17302TIP3 H1 7298 1.790 0.783 22.187 -0.0864 -0.8372 0.4180 +17302TIP3 H2 7299 1.698 0.744 22.301 -1.1150 0.8142 0.1946 +17303TIP3 OH2 7300 0.647 11.444 21.394 0.5992 -0.5326 0.3358 +17303TIP3 H1 7301 0.727 11.452 21.341 -0.9159 1.1935 -1.9108 +17303TIP3 H2 7302 0.628 11.534 21.421 -0.0193 -1.0726 1.8161 +17304TIP3 OH2 7303 10.576 6.026 2.664 -0.1058 -0.0185 -0.0949 +17304TIP3 H1 7304 10.630 5.982 2.599 -0.0809 -1.2107 0.6910 +17304TIP3 H2 7305 10.507 6.070 2.613 0.1173 -0.6263 -0.9395 +17305TIP3 OH2 7306 5.887 5.545 19.948 0.1306 -0.2173 0.3252 +17305TIP3 H1 7307 5.956 5.537 19.882 0.2022 -0.5882 0.4451 +17305TIP3 H2 7308 5.823 5.605 19.908 -0.9078 -2.1261 -1.0347 +17306TIP3 OH2 7309 5.787 2.260 3.090 -0.1047 0.4130 0.4700 +17306TIP3 H1 7310 5.770 2.175 3.049 1.9632 0.2567 -0.1240 +17306TIP3 H2 7311 5.782 2.242 3.184 -2.0595 0.1916 0.3750 +17307TIP3 OH2 7312 3.268 8.449 9.387 0.0851 0.2614 -0.0878 +17307TIP3 H1 7313 3.224 8.389 9.327 0.3603 -0.6565 0.6019 +17307TIP3 H2 7314 3.197 8.501 9.425 -0.1479 0.4432 -0.7725 +17308TIP3 OH2 7315 7.712 4.905 21.346 0.4266 0.2191 -0.5536 +17308TIP3 H1 7316 7.699 4.811 21.353 -1.4110 0.4530 -0.2442 +17308TIP3 H2 7317 7.648 4.933 21.281 0.9301 1.2691 -0.6166 +17309TIP3 OH2 7318 1.540 4.696 21.454 0.1749 0.0184 -0.1897 +17309TIP3 H1 7319 1.578 4.733 21.374 -0.8121 -1.1592 -1.2561 +17309TIP3 H2 7320 1.453 4.736 21.459 0.1519 -0.0756 0.1708 +17310TIP3 OH2 7321 6.970 6.837 0.216 0.0010 0.2129 0.4140 +17310TIP3 H1 7322 7.008 6.918 0.184 1.0742 0.0238 1.1585 +17310TIP3 H2 7323 7.023 6.768 0.177 0.8597 -0.0374 1.9439 +17311TIP3 OH2 7324 10.449 11.428 22.533 -0.0276 -0.1775 -0.2250 +17311TIP3 H1 7325 10.415 11.410 22.620 0.9620 1.5225 0.5669 +17311TIP3 H2 7326 10.503 11.507 22.544 0.0517 0.1318 -2.3885 +17312TIP3 OH2 7327 2.116 0.201 2.814 -0.1760 -0.5925 -1.1165 +17312TIP3 H1 7328 2.056 0.156 2.874 -1.0616 0.3597 -1.2683 +17312TIP3 H2 7329 2.183 0.136 2.795 -0.7655 -1.4472 -0.3670 +17313TIP3 OH2 7330 8.729 8.172 1.273 0.3870 0.1067 0.5891 +17313TIP3 H1 7331 8.677 8.115 1.218 -1.3877 0.3459 1.9091 +17313TIP3 H2 7332 8.777 8.113 1.331 0.1953 -0.0869 0.5505 +17314TIP3 OH2 7333 3.309 10.774 0.439 -0.2805 -0.3115 -0.1723 +17314TIP3 H1 7334 3.353 10.858 0.443 -0.2880 -0.2690 -0.9007 +17314TIP3 H2 7335 3.376 10.712 0.411 0.1439 -0.8677 1.8662 +17315TIP3 OH2 7336 1.131 9.817 14.406 -0.2497 0.0318 -0.4992 +17315TIP3 H1 7337 1.213 9.819 14.356 -0.5322 0.5700 -0.9542 +17315TIP3 H2 7338 1.064 9.845 14.343 -0.7541 -0.2007 -0.0748 +17316TIP3 OH2 7339 11.666 1.493 2.055 0.0652 0.4975 0.2056 +17316TIP3 H1 7340 11.675 1.398 2.062 1.1592 0.5800 0.2099 +17316TIP3 H2 7341 11.604 1.506 1.983 -1.5172 -0.2165 1.3780 +17317TIP3 OH2 7342 3.832 9.680 0.732 -0.4609 0.1884 -0.3925 +17317TIP3 H1 7343 3.821 9.619 0.805 2.2882 -2.7134 -2.1541 +17317TIP3 H2 7344 3.894 9.745 0.764 0.7261 -1.0627 -0.0491 +17318TIP3 OH2 7345 8.725 0.457 1.484 0.0946 0.2789 0.7084 +17318TIP3 H1 7346 8.770 0.389 1.534 0.1453 -0.5519 -0.4367 +17318TIP3 H2 7347 8.795 0.511 1.448 0.0403 1.7517 2.6360 +17319TIP3 OH2 7348 6.700 8.178 12.435 -0.1548 -0.1578 0.2781 +17319TIP3 H1 7349 6.764 8.109 12.454 0.1480 -0.3648 -1.2795 +17319TIP3 H2 7350 6.735 8.221 12.356 -0.7966 1.2006 0.7085 +17320TIP3 OH2 7351 2.618 7.073 21.119 0.2111 0.0847 -0.4019 +17320TIP3 H1 7352 2.666 7.094 21.039 1.3220 0.7311 0.4018 +17320TIP3 H2 7353 2.585 7.158 21.150 2.4572 0.3838 1.4445 +17321TIP3 OH2 7354 2.938 3.396 23.179 0.0976 -0.0451 -0.4718 +17321TIP3 H1 7355 2.907 3.336 23.111 1.4318 -0.4613 -0.7319 +17321TIP3 H2 7356 3.033 3.396 23.170 0.3689 -0.6704 1.8617 +17322TIP3 OH2 7357 11.251 4.353 3.149 0.5691 -1.0099 0.1030 +17322TIP3 H1 7358 11.283 4.400 3.226 0.2240 -0.4590 -0.0863 +17322TIP3 H2 7359 11.167 4.316 3.177 -0.7628 1.2202 -0.7118 +17323TIP3 OH2 7360 8.013 5.229 14.822 0.3201 0.2568 -0.3316 +17323TIP3 H1 7361 8.074 5.262 14.756 0.6527 -0.8054 -0.5779 +17323TIP3 H2 7362 8.057 5.152 14.858 -0.9453 -0.6320 -0.6415 +17324TIP3 OH2 7363 6.115 9.932 22.054 0.1044 -0.0255 0.3801 +17324TIP3 H1 7364 6.188 9.898 22.105 0.9948 -1.6335 -1.8231 +17324TIP3 H2 7365 6.084 9.857 22.003 -1.0707 1.3609 -1.0593 +17325TIP3 OH2 7366 2.403 9.880 20.408 -0.2404 0.0137 0.1752 +17325TIP3 H1 7367 2.495 9.905 20.419 -0.5693 2.3518 -1.6317 +17325TIP3 H2 7368 2.407 9.800 20.356 0.7820 -2.6182 3.8906 +17326TIP3 OH2 7369 6.548 4.293 22.650 0.2151 0.0607 -0.5417 +17326TIP3 H1 7370 6.520 4.381 22.626 -2.6079 0.0773 2.1890 +17326TIP3 H2 7371 6.512 4.237 22.581 -0.4011 0.7982 -0.8297 +17327TIP3 OH2 7372 8.040 5.207 20.632 0.0535 -0.2658 -0.2007 +17327TIP3 H1 7373 7.982 5.226 20.559 -0.5271 2.4015 0.8375 +17327TIP3 H2 7374 7.985 5.212 20.710 1.6276 3.3224 0.9147 +17328TIP3 OH2 7375 11.355 0.102 10.074 -0.8198 -0.2216 -0.3920 +17328TIP3 H1 7376 11.449 0.086 10.068 -0.5641 -0.2924 2.4969 +17328TIP3 H2 7377 11.322 0.032 10.131 -2.2100 1.0252 0.4125 +17329TIP3 OH2 7378 1.416 10.224 4.147 -0.1703 0.2869 0.4200 +17329TIP3 H1 7379 1.350 10.228 4.216 -0.6169 -0.8706 0.0903 +17329TIP3 H2 7380 1.445 10.314 4.136 -0.8669 0.6408 1.3768 +17330TIP3 OH2 7381 4.561 8.865 22.782 0.0043 0.4438 0.7680 +17330TIP3 H1 7382 4.617 8.942 22.783 -0.1870 0.5770 1.3731 +17330TIP3 H2 7383 4.474 8.899 22.760 0.0346 0.3183 0.4421 +17331TIP3 OH2 7384 3.675 0.016 1.885 -0.5929 -0.3159 -0.0711 +17331TIP3 H1 7385 3.715 -0.024 1.808 1.1962 1.6631 -0.2613 +17331TIP3 H2 7386 3.617 0.084 1.850 -0.8066 -0.3062 0.2963 +17332TIP3 OH2 7387 1.784 4.210 0.798 0.3176 -0.1500 0.4321 +17332TIP3 H1 7388 1.752 4.125 0.766 2.7710 -0.7357 -0.6855 +17332TIP3 H2 7389 1.840 4.188 0.872 1.1296 0.4602 0.0105 +17333TIP3 OH2 7390 4.576 6.468 12.620 0.4645 -0.1022 0.1849 +17333TIP3 H1 7391 4.503 6.479 12.680 -0.1532 -2.0105 -0.1283 +17333TIP3 H2 7392 4.535 6.459 12.534 1.1961 0.4467 -0.2330 +17334TIP3 OH2 7393 5.693 2.606 1.089 0.7740 0.0939 0.4987 +17334TIP3 H1 7394 5.725 2.527 1.045 -3.1672 -0.4245 -1.9458 +17334TIP3 H2 7395 5.725 2.678 1.034 0.7124 -0.1552 0.1303 +17335TIP3 OH2 7396 8.349 10.575 15.913 -0.0178 0.9560 0.5377 +17335TIP3 H1 7397 8.416 10.601 15.977 -0.6659 0.4958 1.4375 +17335TIP3 H2 7398 8.368 10.483 15.895 0.9851 1.4378 -1.0052 +17336TIP3 OH2 7399 0.685 9.750 1.354 0.2885 -0.4241 -0.7344 +17336TIP3 H1 7400 0.614 9.797 1.311 0.4153 1.1939 0.7143 +17336TIP3 H2 7401 0.723 9.696 1.285 -1.8332 -0.7561 -1.7323 +17337TIP3 OH2 7402 11.079 10.539 20.276 -0.0481 0.4891 0.5686 +17337TIP3 H1 7403 11.072 10.445 20.296 -1.7340 0.4385 -0.1066 +17337TIP3 H2 7404 11.082 10.582 20.361 0.0468 -0.1492 0.8908 +17338TIP3 OH2 7405 3.802 9.214 0.081 0.3498 -0.1836 0.5567 +17338TIP3 H1 7406 3.853 9.185 0.156 1.2262 1.1613 0.5049 +17338TIP3 H2 7407 3.729 9.263 0.119 1.1777 1.0998 0.5371 +17339TIP3 OH2 7408 8.690 11.332 15.465 -0.0092 0.3069 -0.0818 +17339TIP3 H1 7409 8.663 11.267 15.400 -0.4961 0.3770 0.0434 +17339TIP3 H2 7410 8.680 11.416 15.420 -0.9844 0.4067 0.2738 +17340TIP3 OH2 7411 6.436 2.297 15.514 -0.0483 -0.2566 -0.7660 +17340TIP3 H1 7412 6.394 2.363 15.569 -1.1456 -0.8435 -0.8711 +17340TIP3 H2 7413 6.522 2.284 15.553 -0.9347 -0.9319 1.0891 +17341TIP3 OH2 7414 0.591 1.145 23.064 -0.0933 0.1308 0.2790 +17341TIP3 H1 7415 0.636 1.083 23.121 0.5436 -0.1425 -0.5062 +17341TIP3 H2 7416 0.509 1.101 23.041 -0.2007 0.1015 0.7098 +17342TIP3 OH2 7417 0.108 9.145 2.936 0.0018 -0.6314 -0.6357 +17342TIP3 H1 7418 0.111 9.152 3.032 -0.0715 -0.7583 -0.6234 +17342TIP3 H2 7419 0.178 9.202 2.906 -0.4467 -0.0212 -0.5341 +17343TIP3 OH2 7420 11.154 9.873 10.326 0.0748 -0.5281 -0.2754 +17343TIP3 H1 7421 11.176 9.813 10.397 1.0274 -1.0064 -0.9422 +17343TIP3 H2 7422 11.141 9.958 10.368 1.1558 -0.6845 0.4146 +17344TIP3 OH2 7423 1.402 10.501 3.354 0.0039 -0.2539 -0.3124 +17344TIP3 H1 7424 1.481 10.542 3.391 0.3556 0.8700 -2.2323 +17344TIP3 H2 7425 1.330 10.558 3.381 0.2766 0.6388 -1.3955 +17345TIP3 OH2 7426 1.153 6.424 1.858 0.7541 0.0281 0.4997 +17345TIP3 H1 7427 1.070 6.419 1.810 0.9162 -0.8566 0.2926 +17345TIP3 H2 7428 1.205 6.351 1.825 1.4960 0.3680 0.8704 +17346TIP3 OH2 7429 5.347 2.132 2.713 -0.4489 0.1083 -0.0560 +17346TIP3 H1 7430 5.405 2.109 2.640 -0.7418 -1.5374 0.1861 +17346TIP3 H2 7431 5.387 2.210 2.752 1.5915 -0.9261 0.0719 +17347TIP3 OH2 7432 11.432 7.525 2.383 -0.7100 0.5034 0.2522 +17347TIP3 H1 7433 11.421 7.533 2.288 -0.0065 -0.4819 0.0705 +17347TIP3 H2 7434 11.392 7.604 2.418 -2.9346 -0.1260 -0.7147 +17348TIP3 OH2 7435 9.591 9.609 15.226 -0.0350 -0.6280 0.4547 +17348TIP3 H1 7436 9.642 9.551 15.170 -0.4603 1.0929 -1.8728 +17348TIP3 H2 7437 9.642 9.690 15.231 -2.8586 1.6909 -3.1010 +17349TIP3 OH2 7438 11.408 10.745 2.548 -0.5930 -0.7627 0.9498 +17349TIP3 H1 7439 11.446 10.825 2.512 -0.2984 0.2653 3.3934 +17349TIP3 H2 7440 11.466 10.675 2.517 0.0618 0.1314 0.0879 +17350TIP3 OH2 7441 7.605 2.670 0.397 -0.0832 -0.1788 0.4043 +17350TIP3 H1 7442 7.560 2.733 0.454 -2.3587 -1.4784 0.1661 +17350TIP3 H2 7443 7.583 2.585 0.434 0.3965 -0.9560 -1.0389 +17351TIP3 OH2 7444 8.183 4.473 12.973 0.6301 0.0605 -0.2364 +17351TIP3 H1 7445 8.233 4.480 12.891 1.2883 -0.8065 0.0653 +17351TIP3 H2 7446 8.178 4.562 13.007 1.8684 0.1886 -0.3515 +17352TIP3 OH2 7447 2.075 1.793 13.567 0.0228 -0.0318 0.2761 +17352TIP3 H1 7448 2.057 1.784 13.473 0.5049 -0.3746 0.2140 +17352TIP3 H2 7449 2.136 1.867 13.573 -0.3897 0.3012 0.3657 +17353TIP3 OH2 7450 0.409 2.027 22.311 0.5712 -0.0174 0.0655 +17353TIP3 H1 7451 0.407 2.083 22.389 2.5565 1.8982 -1.1401 +17353TIP3 H2 7452 0.449 1.945 22.341 -0.7653 -0.1873 1.4980 +17354TIP3 OH2 7453 1.659 6.191 1.615 -0.0840 0.3356 0.1257 +17354TIP3 H1 7454 1.699 6.105 1.624 -0.4119 0.1726 0.0023 +17354TIP3 H2 7455 1.660 6.227 1.704 -1.8508 -0.6309 0.5674 +17355TIP3 OH2 7456 11.461 3.498 2.899 -0.1177 0.3742 0.1775 +17355TIP3 H1 7457 11.473 3.425 2.839 -3.8729 0.3392 -0.8233 +17355TIP3 H2 7458 11.432 3.458 2.981 1.5774 0.6252 0.9498 +17356TIP3 OH2 7459 2.829 7.926 3.541 -0.1334 -0.6264 -0.1926 +17356TIP3 H1 7460 2.804 7.953 3.452 2.1208 -1.9711 -1.3140 +17356TIP3 H2 7461 2.864 8.006 3.581 -0.4557 -0.1823 -0.7766 +17357TIP3 OH2 7462 6.255 4.139 23.094 0.3736 -0.6543 0.8625 +17357TIP3 H1 7463 6.185 4.107 23.037 0.3985 0.8875 -0.0822 +17357TIP3 H2 7464 6.209 4.176 23.169 0.2894 -1.5818 1.2821 +17358TIP3 OH2 7465 1.869 1.438 8.539 0.0331 0.2550 0.1063 +17358TIP3 H1 7466 1.925 1.479 8.606 1.3164 -0.8863 -0.2226 +17358TIP3 H2 7467 1.904 1.349 8.530 -1.7239 -0.4361 -0.2822 +17359TIP3 OH2 7468 2.033 8.516 0.889 0.0192 -0.2301 0.0170 +17359TIP3 H1 7469 2.075 8.602 0.883 0.5334 -0.5518 -1.3445 +17359TIP3 H2 7470 2.095 8.463 0.940 0.0253 0.0083 0.2596 +17360TIP3 OH2 7471 7.405 8.550 13.342 -0.2564 0.2312 0.0481 +17360TIP3 H1 7472 7.468 8.603 13.391 -0.7160 0.0378 0.8536 +17360TIP3 H2 7473 7.445 8.464 13.335 -0.4819 0.0772 0.6602 +17361TIP3 OH2 7474 0.572 6.342 22.479 -0.0042 -0.1354 0.3047 +17361TIP3 H1 7475 0.587 6.331 22.385 1.2832 -0.7036 0.5578 +17361TIP3 H2 7476 0.558 6.435 22.491 -0.1846 -0.0590 -0.4458 +17362TIP3 OH2 7477 1.706 8.311 14.805 -0.0918 0.4390 0.1219 +17362TIP3 H1 7478 1.679 8.365 14.730 -2.1321 0.9761 1.1641 +17362TIP3 H2 7479 1.670 8.224 14.785 1.4421 -0.0641 -0.6006 +17363TIP3 OH2 7480 8.631 4.319 1.808 -0.4740 0.1744 -0.5685 +17363TIP3 H1 7481 8.649 4.409 1.838 0.2483 0.1571 -0.9207 +17363TIP3 H2 7482 8.560 4.289 1.864 -0.2475 0.7190 0.0295 +17364TIP3 OH2 7483 1.251 10.273 20.052 0.1821 -0.1568 -0.1197 +17364TIP3 H1 7484 1.244 10.324 19.971 -0.1607 -0.5311 -0.3328 +17364TIP3 H2 7485 1.343 10.276 20.075 -0.0325 1.7550 0.6540 +17365TIP3 OH2 7486 9.678 10.406 1.734 0.2959 0.7486 -0.5404 +17365TIP3 H1 7487 9.749 10.343 1.746 1.5513 2.2163 -0.0670 +17365TIP3 H2 7488 9.688 10.437 1.644 -0.8161 -0.2563 -1.0492 +17366TIP3 OH2 7489 6.528 5.013 9.908 -0.5896 -0.2206 0.2252 +17366TIP3 H1 7490 6.530 4.938 9.849 4.4870 -0.4300 0.2487 +17366TIP3 H2 7491 6.525 5.089 9.850 -1.7356 -0.3504 0.0740 +17367TIP3 OH2 7492 10.238 11.078 0.988 -0.4974 0.7537 -0.5290 +17367TIP3 H1 7493 10.147 11.103 1.006 -0.9301 -1.4966 0.8516 +17367TIP3 H2 7494 10.281 11.079 1.074 0.2357 -0.1550 -0.8681 +17368TIP3 OH2 7495 5.905 7.842 13.433 -0.1838 0.4260 -0.3308 +17368TIP3 H1 7496 5.946 7.919 13.473 -1.0431 0.5763 0.3068 +17368TIP3 H2 7497 5.941 7.838 13.345 1.4922 0.3125 0.3291 +17369TIP3 OH2 7498 10.088 9.554 2.134 0.8195 0.1543 -0.6367 +17369TIP3 H1 7499 10.174 9.577 2.099 0.8341 -0.5749 -1.0976 +17369TIP3 H2 7500 10.087 9.458 2.136 0.3911 0.1655 0.3040 +17370TIP3 OH2 7501 6.365 0.242 8.554 0.0311 -0.1022 -0.4782 +17370TIP3 H1 7502 6.461 0.243 8.548 0.0761 -1.6033 -0.3611 +17370TIP3 H2 7503 6.338 0.180 8.486 -0.9682 1.3096 -1.4437 +17371TIP3 OH2 7504 0.323 5.466 19.557 0.1082 0.1199 -0.2278 +17371TIP3 H1 7505 0.243 5.515 19.577 1.6594 3.5168 -1.6133 +17371TIP3 H2 7506 0.321 5.454 19.462 1.4738 0.8008 -0.3669 +17372TIP3 OH2 7507 6.706 9.157 2.181 0.4416 0.4549 0.3762 +17372TIP3 H1 7508 6.765 9.226 2.213 0.1139 0.5640 0.7628 +17372TIP3 H2 7509 6.716 9.159 2.086 -0.5733 1.9636 0.2609 +17373TIP3 OH2 7510 1.673 11.375 22.127 0.4855 -0.3641 0.1321 +17373TIP3 H1 7511 1.614 11.300 22.132 0.8448 -0.7145 -0.6994 +17373TIP3 H2 7512 1.623 11.443 22.083 0.6681 -0.6405 -0.5160 +17374TIP3 OH2 7513 7.036 0.106 2.872 -0.1214 0.1928 -0.4627 +17374TIP3 H1 7514 7.045 0.201 2.872 0.3932 0.1566 0.2964 +17374TIP3 H2 7515 6.959 0.089 2.926 0.1832 0.1658 -0.0207 +17375TIP3 OH2 7516 3.187 5.958 4.358 0.5182 -1.2479 0.3774 +17375TIP3 H1 7517 3.150 5.979 4.273 -0.5484 -0.1083 1.0735 +17375TIP3 H2 7518 3.119 5.985 4.421 1.8003 -0.7888 1.6355 +17376TIP3 OH2 7519 7.726 2.021 20.514 -0.4354 0.1647 -0.7270 +17376TIP3 H1 7520 7.791 1.961 20.479 -0.2909 -0.8286 1.1043 +17376TIP3 H2 7521 7.776 2.081 20.570 -0.9061 0.3285 -0.4713 +17377TIP3 OH2 7522 1.536 1.058 0.734 -0.3259 0.3124 -0.4527 +17377TIP3 H1 7523 1.452 1.015 0.753 -0.4395 0.2310 -1.0859 +17377TIP3 H2 7524 1.513 1.129 0.674 0.0729 0.1875 -0.7581 +17378TIP3 OH2 7525 11.514 6.256 3.383 0.3416 0.0765 -0.0135 +17378TIP3 H1 7526 11.524 6.177 3.329 1.5514 1.4814 -2.0074 +17378TIP3 H2 7527 11.424 6.284 3.368 0.3670 -0.1119 -0.5601 +17379TIP3 OH2 7528 9.187 6.949 1.453 -0.1309 0.8124 -0.8036 +17379TIP3 H1 7529 9.217 6.859 1.440 -0.8884 0.4238 0.0222 +17379TIP3 H2 7530 9.098 6.940 1.486 0.8964 1.7063 2.6454 +17380TIP3 OH2 7531 10.867 4.818 1.568 0.4791 0.2151 0.3984 +17380TIP3 H1 7532 10.919 4.748 1.527 1.1218 -0.7263 2.6574 +17380TIP3 H2 7533 10.924 4.852 1.637 -0.1545 2.4516 -0.1035 +17381TIP3 OH2 7534 1.039 0.280 21.859 -0.5218 0.1136 -0.4712 +17381TIP3 H1 7535 1.081 0.199 21.831 0.0783 -0.3838 1.6202 +17381TIP3 H2 7536 1.087 0.349 21.813 0.5170 -0.6253 -0.5397 +17382TIP3 OH2 7537 0.051 0.710 20.767 0.5513 -0.0831 0.2532 +17382TIP3 H1 7538 -0.024 0.723 20.710 -0.9051 -0.1100 2.0737 +17382TIP3 H2 7539 0.071 0.617 20.760 0.2547 -0.1230 -0.0710 +17383TIP3 OH2 7540 2.856 4.115 0.750 -0.0762 -0.1828 -0.2008 +17383TIP3 H1 7541 2.832 4.189 0.695 -2.5618 -1.2926 -0.7276 +17383TIP3 H2 7542 2.788 4.112 0.817 0.2744 -1.6863 0.1197 +17384TIP3 OH2 7543 8.120 5.368 14.614 0.2190 -0.1238 -0.3086 +17384TIP3 H1 7544 8.056 5.420 14.567 0.1083 -0.6957 -0.7945 +17384TIP3 H2 7545 8.193 5.428 14.630 -0.3265 0.4579 0.0309 +17385TIP3 OH2 7546 5.206 10.660 14.201 0.0161 -0.1185 0.5114 +17385TIP3 H1 7547 5.172 10.712 14.274 -2.3777 -0.1784 -0.4505 +17385TIP3 H2 7548 5.242 10.582 14.242 -0.6118 0.1913 1.6931 +17386TIP3 OH2 7549 8.615 7.258 22.079 -0.0695 -0.2888 -0.1549 +17386TIP3 H1 7550 8.647 7.233 22.166 -1.3488 -0.5660 0.2541 +17386TIP3 H2 7551 8.521 7.265 22.089 -0.5232 -2.5098 -2.0433 +17387TIP3 OH2 7552 11.133 7.271 21.905 0.3271 -0.3383 -0.4858 +17387TIP3 H1 7553 11.043 7.241 21.920 0.1510 0.3486 -0.1481 +17387TIP3 H2 7554 11.176 7.196 21.863 0.0454 -1.2698 0.8263 +17388TIP3 OH2 7555 4.319 3.694 2.284 -0.2675 0.5442 -0.0687 +17388TIP3 H1 7556 4.230 3.689 2.319 0.2016 0.8599 1.2042 +17388TIP3 H2 7557 4.327 3.615 2.230 -0.4248 -0.9689 1.9855 +17389TIP3 OH2 7558 11.260 2.570 23.260 -0.0947 -0.0286 0.3977 +17389TIP3 H1 7559 11.257 2.648 23.205 -0.7896 -0.9917 -0.9971 +17389TIP3 H2 7560 11.349 2.536 23.248 -0.0567 0.0939 0.3294 +17390TIP3 OH2 7561 1.733 1.137 0.040 0.1550 -0.2556 -0.2200 +17390TIP3 H1 7562 1.809 1.170 0.088 -0.3776 -0.2776 0.6683 +17390TIP3 H2 7563 1.683 1.215 0.019 0.5504 -0.2178 -1.0395 +17391TIP3 OH2 7564 0.513 4.315 19.856 -0.2722 -0.1435 -0.1198 +17391TIP3 H1 7565 0.513 4.319 19.760 -1.1183 1.0598 -0.0860 +17391TIP3 H2 7566 0.516 4.221 19.876 -0.7197 -0.4288 -1.3231 +17392TIP3 OH2 7567 3.910 3.348 21.989 0.0351 0.3542 0.3758 +17392TIP3 H1 7568 3.837 3.362 22.049 0.6009 -0.8160 1.3687 +17392TIP3 H2 7569 3.902 3.419 21.926 -1.4675 0.7417 0.9445 +17393TIP3 OH2 7570 9.495 0.739 21.527 0.1572 0.5799 0.0624 +17393TIP3 H1 7571 9.400 0.736 21.537 0.2362 0.3703 0.8375 +17393TIP3 H2 7572 9.523 0.815 21.579 0.3154 1.3631 -1.1188 +17394TIP3 OH2 7573 1.393 9.935 22.498 0.3682 -0.3419 -0.1449 +17394TIP3 H1 7574 1.435 10.009 22.543 -0.8515 0.2672 0.0397 +17394TIP3 H2 7575 1.423 9.942 22.407 -0.2731 0.8182 -0.2885 +17395TIP3 OH2 7576 10.438 5.184 8.242 0.1605 0.4632 0.2255 +17395TIP3 H1 7577 10.503 5.152 8.180 -0.7064 1.7372 -1.4026 +17395TIP3 H2 7578 10.483 5.183 8.327 1.3491 -1.3691 -0.3710 +17396TIP3 OH2 7579 9.717 0.985 13.733 0.0572 0.6063 -0.6458 +17396TIP3 H1 7580 9.674 0.914 13.685 0.1285 0.9828 -1.2907 +17396TIP3 H2 7581 9.800 0.948 13.762 -0.9039 -0.3006 1.0966 +17397TIP3 OH2 7582 7.035 2.831 1.364 -0.3270 0.0533 0.0582 +17397TIP3 H1 7583 6.967 2.791 1.310 -0.9203 0.4140 0.5240 +17397TIP3 H2 7584 7.023 2.925 1.353 -0.2140 0.1243 0.5252 +17398TIP3 OH2 7585 5.450 10.499 20.954 0.2221 -0.2038 0.4112 +17398TIP3 H1 7586 5.485 10.430 20.897 -2.2613 -0.8714 -0.4617 +17398TIP3 H2 7587 5.359 10.472 20.971 -0.6699 2.5510 0.5316 +17399TIP3 OH2 7588 1.409 1.665 19.244 -0.1127 -0.0420 0.2875 +17399TIP3 H1 7589 1.485 1.657 19.187 -0.4218 -0.8637 -0.0242 +17399TIP3 H2 7590 1.344 1.711 19.191 -0.2593 -0.4449 0.1149 +17400TIP3 OH2 7591 9.964 2.120 21.156 -0.4709 0.3601 -0.5763 +17400TIP3 H1 7592 9.929 2.164 21.078 0.9149 0.1044 -1.3915 +17400TIP3 H2 7593 10.059 2.128 21.146 -0.2119 -1.5032 0.0112 +17401TIP3 OH2 7594 6.223 3.060 10.496 -0.1305 0.9475 0.3845 +17401TIP3 H1 7595 6.167 3.012 10.557 0.5518 1.1285 1.1821 +17401TIP3 H2 7596 6.212 3.016 10.412 -1.1128 0.7046 0.6327 +17402TIP3 OH2 7597 10.557 4.806 22.782 -0.2172 -0.6527 0.3074 +17402TIP3 H1 7598 10.569 4.711 22.773 -1.1047 -0.8295 0.8846 +17402TIP3 H2 7599 10.509 4.832 22.703 -1.0396 -0.8973 0.7119 +17403TIP3 OH2 7600 3.584 10.949 22.412 -0.4093 0.0388 0.3491 +17403TIP3 H1 7601 3.507 10.896 22.393 -0.1155 -0.4824 0.6183 +17403TIP3 H2 7602 3.632 10.901 22.479 0.6855 -0.1720 -0.5343 +17404TIP3 OH2 7603 8.649 3.770 0.944 0.3997 -0.5377 -0.1688 +17404TIP3 H1 7604 8.617 3.682 0.921 -0.4172 -0.7539 1.6144 +17404TIP3 H2 7605 8.620 3.783 1.034 -0.2997 1.9509 -0.6734 +17405TIP3 OH2 7606 11.512 9.786 23.076 0.8052 -0.5122 -0.0243 +17405TIP3 H1 7607 11.492 9.846 23.147 -1.2845 -1.6310 0.4334 +17405TIP3 H2 7608 11.531 9.843 23.001 -0.4239 0.7284 0.5566 +17406TIP3 OH2 7609 5.108 4.871 21.154 0.0777 -0.4662 -0.1921 +17406TIP3 H1 7610 5.132 4.956 21.191 -0.6428 -0.2060 -0.2997 +17406TIP3 H2 7611 5.013 4.877 21.141 0.1443 -0.9821 -0.9663 +17407TIP3 OH2 7612 10.432 10.982 1.163 0.4014 -0.5117 -0.5487 +17407TIP3 H1 7613 10.501 11.040 1.196 -0.4941 0.5338 -0.4488 +17407TIP3 H2 7614 10.469 10.945 1.083 0.8261 0.5956 -0.8951 +17408TIP3 OH2 7615 7.609 1.903 23.332 -0.0014 -0.3172 0.3507 +17408TIP3 H1 7616 7.622 1.910 23.237 1.0952 0.3055 0.5256 +17408TIP3 H2 7617 7.525 1.858 23.342 -0.9389 1.0768 -0.9045 +17409TIP3 OH2 7618 8.105 5.942 2.990 -0.2864 -0.0504 0.5957 +17409TIP3 H1 7619 8.073 5.995 2.916 2.1317 -1.4027 -1.5864 +17409TIP3 H2 7620 8.130 6.007 3.056 -2.3047 1.2208 0.2013 +17410TIP3 OH2 7621 3.035 0.316 21.108 -0.6617 -0.2145 -0.1236 +17410TIP3 H1 7622 2.951 0.313 21.153 -0.2287 1.1732 0.8647 +17410TIP3 H2 7623 3.099 0.326 21.179 0.0946 1.4901 -1.0042 +17411TIP3 OH2 7624 6.893 7.506 14.011 0.0782 -0.4367 0.2378 +17411TIP3 H1 7625 6.800 7.485 14.013 0.0756 -0.3847 0.8344 +17411TIP3 H2 7626 6.936 7.423 13.991 -0.1285 -0.3492 -0.5821 +17412TIP3 OH2 7627 11.680 0.019 2.586 0.2304 0.1410 0.8468 +17412TIP3 H1 7628 11.728 0.033 2.668 -2.2933 -0.2615 2.4932 +17412TIP3 H2 7629 11.605 0.078 2.591 0.2748 0.4898 -1.4503 +17413TIP3 OH2 7630 8.265 11.558 21.109 -0.2783 0.2529 0.3375 +17413TIP3 H1 7631 8.290 11.590 21.022 -0.1247 3.3253 1.3725 +17413TIP3 H2 7632 8.348 11.548 21.155 -0.4365 0.2732 0.6240 +17414TIP3 OH2 7633 0.434 8.213 0.148 0.2084 0.4346 0.8374 +17414TIP3 H1 7634 0.525 8.213 0.120 -0.1556 -0.2633 -0.4353 +17414TIP3 H2 7635 0.419 8.125 0.183 -0.8355 -0.6828 -2.1315 +17415TIP3 OH2 7636 4.495 9.896 22.050 -0.6561 0.2808 -0.3840 +17415TIP3 H1 7637 4.405 9.923 22.034 -0.4960 -0.3898 -2.9234 +17415TIP3 H2 7638 4.545 9.938 21.980 0.7653 -0.4879 0.1249 +17416TIP3 OH2 7639 7.872 5.433 19.638 0.2469 -0.4626 -0.4686 +17416TIP3 H1 7640 7.784 5.446 19.602 0.4701 -1.5071 -1.4848 +17416TIP3 H2 7641 7.910 5.365 19.581 0.8833 -1.6919 1.3415 +17417TIP3 OH2 7642 7.436 1.824 3.503 0.1523 0.2854 0.0851 +17417TIP3 H1 7643 7.458 1.846 3.412 2.2407 -0.3203 0.3888 +17417TIP3 H2 7644 7.484 1.889 3.555 1.2995 -1.0850 0.7981 +17418TIP3 OH2 7645 2.916 0.220 23.535 -0.0675 -0.0246 -0.5867 +17418TIP3 H1 7646 2.824 0.241 23.517 -1.0016 -3.2031 -0.0486 +17418TIP3 H2 7647 2.965 0.287 23.487 -2.6343 1.6220 -1.1146 +17419TIP3 OH2 7648 9.094 2.444 1.492 0.0228 -0.4129 0.3465 +17419TIP3 H1 7649 9.070 2.537 1.488 -0.3175 -0.5053 0.1494 +17419TIP3 H2 7650 9.183 2.444 1.527 -0.8504 -0.1458 2.7696 +17420TIP3 OH2 7651 8.465 5.904 21.225 0.4544 0.0491 -0.7479 +17420TIP3 H1 7652 8.546 5.906 21.275 -0.1627 -0.4223 0.2946 +17420TIP3 H2 7653 8.470 5.980 21.167 0.4543 1.6134 1.2094 +17421TIP3 OH2 7654 9.037 9.780 1.442 0.1043 0.1303 -0.6309 +17421TIP3 H1 7655 9.078 9.863 1.468 0.8555 -0.1742 -0.8252 +17421TIP3 H2 7656 9.110 9.724 1.417 -0.4335 -0.4414 -0.9464 +17422TIP3 OH2 7657 5.187 5.137 1.059 -0.3815 0.3234 -0.3185 +17422TIP3 H1 7658 5.277 5.126 1.088 -0.1745 1.6216 -0.3946 +17422TIP3 H2 7659 5.189 5.118 0.965 -0.5046 -1.1216 -0.0567 +17423TIP3 OH2 7660 6.763 11.394 0.822 -0.3863 0.4104 -0.4854 +17423TIP3 H1 7661 6.685 11.442 0.851 -0.4845 -0.5419 0.9443 +17423TIP3 H2 7662 6.733 11.341 0.748 -1.6410 -1.3667 1.2025 +17424TIP3 OH2 7663 8.602 8.659 20.641 0.4964 -0.2594 0.1713 +17424TIP3 H1 7664 8.684 8.683 20.599 1.3884 -2.2584 0.7002 +17424TIP3 H2 7665 8.603 8.564 20.645 -0.8227 -0.2500 2.2329 +17425TIP3 OH2 7666 4.624 11.299 0.067 -0.0587 -0.1160 0.3843 +17425TIP3 H1 7667 4.696 11.240 0.086 0.6832 0.6815 0.0836 +17425TIP3 H2 7668 4.663 11.386 0.062 -1.0832 0.3771 0.5135 +17426TIP3 OH2 7669 0.717 4.448 1.150 -0.5635 -0.0585 -0.8158 +17426TIP3 H1 7670 0.646 4.507 1.175 -0.5394 0.0280 -0.9488 +17426TIP3 H2 7671 0.678 4.393 1.081 -0.9454 -0.9719 0.0949 +17427TIP3 OH2 7672 6.699 1.582 19.175 -0.4458 0.1011 -0.1883 +17427TIP3 H1 7673 6.688 1.548 19.086 -0.5729 2.8534 -1.3240 +17427TIP3 H2 7674 6.779 1.538 19.207 -0.0194 -0.4600 -1.8981 +17428TIP3 OH2 7675 0.024 8.367 21.347 -0.0162 0.1574 0.3749 +17428TIP3 H1 7676 -0.051 8.373 21.407 -0.2107 0.4541 0.1066 +17428TIP3 H2 7677 0.059 8.279 21.362 2.1768 1.4007 3.5829 +17429TIP3 OH2 7678 7.382 3.771 1.898 -0.3761 -0.3626 0.0647 +17429TIP3 H1 7679 7.347 3.844 1.848 -0.7165 -0.6465 -0.1145 +17429TIP3 H2 7680 7.474 3.794 1.912 -0.9039 0.9876 1.6278 +17430TIP3 OH2 7681 9.982 10.432 1.853 -0.2730 -0.2607 0.3495 +17430TIP3 H1 7682 9.921 10.506 1.855 1.2320 1.0216 0.6629 +17430TIP3 H2 7683 9.970 10.390 1.938 -0.1698 0.4638 0.7365 +17431TIP3 OH2 7684 2.573 9.033 20.838 -0.0200 -0.0611 0.0188 +17431TIP3 H1 7685 2.664 9.009 20.820 -0.6334 -1.1712 -1.9299 +17431TIP3 H2 7686 2.542 9.072 20.756 -1.5671 -0.6524 0.2786 +17432TIP3 OH2 7687 8.129 9.049 12.413 0.6269 0.3677 0.2904 +17432TIP3 H1 7688 8.121 8.987 12.485 -0.0559 0.9433 0.7295 +17432TIP3 H2 7689 8.217 9.036 12.380 -0.1165 -2.2107 -0.9211 +17433TIP3 OH2 7690 10.411 7.669 0.962 -0.3217 0.4055 -0.3269 +17433TIP3 H1 7691 10.372 7.698 0.880 -2.2373 -0.6330 0.1518 +17433TIP3 H2 7692 10.337 7.660 1.022 0.5361 -2.1389 0.4984 +17434TIP3 OH2 7693 9.894 8.482 2.199 0.5225 0.0696 0.2611 +17434TIP3 H1 7694 9.863 8.465 2.288 -0.3218 2.2038 0.4589 +17434TIP3 H2 7695 9.823 8.452 2.143 0.3319 0.1968 0.4279 +17435TIP3 OH2 7696 2.493 1.151 20.515 -0.7195 0.5128 0.3630 +17435TIP3 H1 7697 2.421 1.198 20.556 -0.3519 1.9396 -0.5438 +17435TIP3 H2 7698 2.565 1.215 20.511 -0.3000 -0.0005 -1.1917 +17436TIP3 OH2 7699 6.617 0.253 23.071 -0.1483 -0.7313 0.0907 +17436TIP3 H1 7700 6.693 0.235 23.127 0.7353 2.7943 0.2332 +17436TIP3 H2 7701 6.654 0.296 22.993 -1.9226 1.4243 0.3383 +17437TIP3 OH2 7702 4.037 0.720 15.906 0.0326 -0.2282 0.1594 +17437TIP3 H1 7703 4.131 0.725 15.923 -0.1748 -1.1513 1.8401 +17437TIP3 H2 7704 4.002 0.802 15.941 0.1593 -0.1405 0.0787 +17438TIP3 OH2 7705 8.105 4.127 1.710 -0.0811 0.6560 0.0791 +17438TIP3 H1 7706 8.134 4.208 1.667 2.4528 -0.2623 -0.1009 +17438TIP3 H2 7707 8.186 4.085 1.739 -1.4945 -0.4237 2.8118 +17439TIP3 OH2 7708 7.283 0.305 8.970 -0.0649 0.2474 0.4783 +17439TIP3 H1 7709 7.208 0.278 8.919 -1.3965 -0.2239 2.5584 +17439TIP3 H2 7710 7.340 0.228 8.973 -0.4930 -0.0623 0.6034 +17440TIP3 OH2 7711 6.518 1.715 0.263 -0.3910 0.3512 -0.0715 +17440TIP3 H1 7712 6.524 1.780 0.192 -0.7440 -0.5461 -0.9379 +17440TIP3 H2 7713 6.513 1.631 0.218 -1.4549 -0.1870 1.0084 +17441TIP3 OH2 7714 3.120 3.052 19.769 -0.4750 0.1714 0.6293 +17441TIP3 H1 7715 3.088 3.072 19.857 -1.0228 0.3465 0.3919 +17441TIP3 H2 7716 3.056 2.990 19.734 -0.5447 0.5036 0.1629 +17442TIP3 OH2 7717 3.104 6.393 2.314 -0.3502 0.1275 -0.0355 +17442TIP3 H1 7718 3.156 6.333 2.367 -1.0776 1.6079 2.5889 +17442TIP3 H2 7719 3.042 6.337 2.268 1.1341 -1.3550 -0.3263 +17443TIP3 OH2 7720 8.519 10.357 14.226 -0.3485 -0.5414 -0.2668 +17443TIP3 H1 7721 8.451 10.329 14.165 0.2946 0.0675 -1.2780 +17443TIP3 H2 7722 8.479 10.430 14.274 -0.6054 -0.5532 -0.4599 +17444TIP3 OH2 7723 2.231 9.182 2.147 0.7658 -0.0836 -0.4352 +17444TIP3 H1 7724 2.139 9.196 2.126 0.8507 -0.6827 -1.2499 +17444TIP3 H2 7725 2.254 9.255 2.205 -0.1450 0.2168 -0.4390 +17445TIP3 OH2 7726 3.301 8.346 1.507 0.0005 0.4675 -0.0922 +17445TIP3 H1 7727 3.272 8.266 1.551 2.0062 -0.4635 -0.3450 +17445TIP3 H2 7728 3.287 8.415 1.571 0.8032 -0.5227 1.1983 +17446TIP3 OH2 7729 1.050 4.142 1.834 -0.0701 0.7087 -0.2074 +17446TIP3 H1 7730 0.985 4.093 1.783 1.4419 -0.1518 -1.4080 +17446TIP3 H2 7731 1.059 4.225 1.788 0.4575 0.3847 -0.7111 +17447TIP3 OH2 7732 3.970 3.713 0.118 -0.0858 -0.2980 0.0274 +17447TIP3 H1 7733 4.022 3.733 0.041 -0.4441 0.6810 0.0233 +17447TIP3 H2 7734 3.881 3.701 0.084 -0.1476 -0.3911 0.2224 +17448TIP3 OH2 7735 2.624 0.005 22.701 0.0845 -0.6228 0.1294 +17448TIP3 H1 7736 2.712 0.038 22.685 -0.2844 -0.6304 -2.2952 +17448TIP3 H2 7737 2.570 0.048 22.634 -1.6372 -1.1182 1.1382 +17449TIP3 OH2 7738 5.639 11.169 20.262 -0.0127 0.2023 0.3364 +17449TIP3 H1 7739 5.670 11.079 20.275 -0.1432 0.3038 1.4359 +17449TIP3 H2 7740 5.606 11.196 20.348 0.4893 1.4790 0.1564 +17450TIP3 OH2 7741 7.599 3.215 21.061 -0.2325 -0.3382 -0.1427 +17450TIP3 H1 7742 7.626 3.154 20.992 -0.7540 -0.3178 -0.3731 +17450TIP3 H2 7743 7.639 3.299 21.036 1.8501 -0.9199 1.0441 +17451TIP3 OH2 7744 0.811 4.510 2.098 -0.5928 0.0011 0.1396 +17451TIP3 H1 7745 0.868 4.541 2.168 -1.0730 1.2612 -0.0055 +17451TIP3 H2 7746 0.820 4.414 2.100 0.5206 0.1054 0.9513 +17452TIP3 OH2 7747 7.267 0.932 22.861 0.0399 0.6245 -0.0885 +17452TIP3 H1 7748 7.298 0.871 22.928 2.2972 1.4274 -0.3139 +17452TIP3 H2 7749 7.230 1.005 22.910 -1.3096 -0.2149 0.1994 +17453TIP3 OH2 7750 7.701 5.438 3.702 0.6933 0.0872 -0.2519 +17453TIP3 H1 7751 7.672 5.418 3.613 -1.0718 1.3771 -0.0404 +17453TIP3 H2 7752 7.713 5.533 3.702 2.1282 -0.0671 0.5199 +17454TIP3 OH2 7753 9.848 6.789 21.708 0.1024 0.2283 -0.1083 +17454TIP3 H1 7754 9.754 6.770 21.710 0.3445 -1.0217 1.0222 +17454TIP3 H2 7755 9.855 6.881 21.732 -0.7800 0.0429 0.9266 +17455TIP3 OH2 7756 4.156 9.131 2.958 0.1640 -0.3981 0.1744 +17455TIP3 H1 7757 4.178 9.177 3.039 0.7203 0.0980 -0.2538 +17455TIP3 H2 7758 4.129 9.199 2.898 -0.0752 -0.7485 -0.1169 +17456TIP3 OH2 7759 7.064 11.123 3.234 -0.3165 -0.3403 -0.1852 +17456TIP3 H1 7760 7.082 11.053 3.297 -1.3391 -1.1340 -0.7248 +17456TIP3 H2 7761 7.134 11.115 3.169 0.0975 -0.2571 0.2445 +17457TIP3 OH2 7762 5.008 3.065 1.664 0.1793 0.1888 -0.6708 +17457TIP3 H1 7763 5.007 3.073 1.569 0.9140 0.4526 -0.6554 +17457TIP3 H2 7764 4.920 3.091 1.691 -0.4422 -1.0707 -1.3651 +17458TIP3 OH2 7765 5.392 5.202 0.264 0.3796 -0.1536 -0.2115 +17458TIP3 H1 7766 5.406 5.108 0.249 -1.7870 -0.2368 -2.4141 +17458TIP3 H2 7767 5.382 5.210 0.359 -0.8458 -2.4141 -0.0727 +17459TIP3 OH2 7768 5.165 4.158 19.976 0.2129 -0.1995 0.0387 +17459TIP3 H1 7769 5.222 4.102 20.028 1.3255 1.1097 0.2969 +17459TIP3 H2 7770 5.164 4.117 19.889 1.8394 -0.0727 -0.0598 +17460TIP3 OH2 7771 5.845 6.283 22.693 0.1352 0.2312 0.3985 +17460TIP3 H1 7772 5.777 6.216 22.694 0.3842 -0.0218 0.5540 +17460TIP3 H2 7773 5.829 6.334 22.773 0.5852 -0.2950 0.8301 +17461TIP3 OH2 7774 0.226 10.000 23.141 0.1922 0.0805 -0.5946 +17461TIP3 H1 7775 0.162 10.048 23.193 -1.1221 -0.2431 -1.8509 +17461TIP3 H2 7776 0.296 9.978 23.202 -1.3319 -0.3592 1.0547 +17462TIP3 OH2 7777 10.663 5.817 21.595 -0.1131 0.7218 0.1457 +17462TIP3 H1 7778 10.593 5.864 21.551 -1.0793 1.1370 2.0081 +17462TIP3 H2 7779 10.629 5.729 21.608 -1.0367 1.3275 2.4373 +17463TIP3 OH2 7780 10.516 7.595 1.290 0.1424 -0.2340 0.6678 +17463TIP3 H1 7781 10.556 7.681 1.301 -0.2013 0.4383 -2.4513 +17463TIP3 H2 7782 10.427 7.605 1.322 -0.1276 0.8267 -0.3755 +17464TIP3 OH2 7783 8.644 3.497 0.832 0.0359 -0.1668 0.5743 +17464TIP3 H1 7784 8.737 3.496 0.857 0.2740 0.2300 -0.2430 +17464TIP3 H2 7785 8.637 3.429 0.765 -0.5503 -1.0856 1.5351 +17465TIP3 OH2 7786 3.987 5.005 0.964 0.5184 0.0248 -0.5521 +17465TIP3 H1 7787 3.894 5.001 0.942 0.2526 -2.7275 0.6244 +17465TIP3 H2 7788 3.989 5.008 1.060 1.6693 0.8724 -0.5845 +17466TIP3 OH2 7789 3.388 9.566 3.470 -0.2251 1.1295 0.3534 +17466TIP3 H1 7790 3.396 9.473 3.495 -0.0066 0.3691 -2.2257 +17466TIP3 H2 7791 3.472 9.604 3.494 0.3530 0.2169 -0.1711 +17467TIP3 OH2 7792 1.108 11.433 22.465 0.4982 -0.5967 -0.4447 +17467TIP3 H1 7793 1.075 11.521 22.485 2.3388 0.2699 -0.9495 +17467TIP3 H2 7794 1.058 11.405 22.389 -1.4104 -0.8225 0.8192 +17468TIP3 OH2 7795 0.126 6.480 1.947 0.2550 -0.1771 -0.2756 +17468TIP3 H1 7796 0.104 6.393 1.912 -1.6645 -0.3178 1.0699 +17468TIP3 H2 7797 0.185 6.462 2.020 -1.1224 -0.5189 0.7979 +17469TIP3 OH2 7798 4.029 6.967 23.184 -1.0027 0.6590 0.4199 +17469TIP3 H1 7799 4.034 7.062 23.196 -1.1056 1.0863 -2.3146 +17469TIP3 H2 7800 4.104 6.946 23.128 0.1686 -1.2375 2.5423 +17470TIP3 OH2 7801 3.229 6.494 22.248 -0.0825 -0.3335 -0.0698 +17470TIP3 H1 7802 3.296 6.500 22.316 -0.1014 0.9336 -0.1262 +17470TIP3 H2 7803 3.150 6.530 22.290 -0.1085 0.4091 -0.7321 +17471TIP3 OH2 7804 11.148 2.042 0.450 -0.3699 0.0083 -0.2236 +17471TIP3 H1 7805 11.191 2.119 0.488 2.0795 -0.6419 -1.4363 +17471TIP3 H2 7806 11.078 2.078 0.396 -1.5675 1.1248 1.9237 +17472TIP3 OH2 7807 3.606 10.753 20.833 0.3874 -0.4005 -0.1490 +17472TIP3 H1 7808 3.647 10.698 20.766 0.2244 -0.5738 -0.1077 +17472TIP3 H2 7809 3.610 10.842 20.797 -0.4042 -0.5962 -0.7412 +17473TIP3 OH2 7810 11.313 5.323 22.863 0.0874 0.5612 0.2132 +17473TIP3 H1 7811 11.361 5.399 22.829 0.3848 0.0431 -0.5550 +17473TIP3 H2 7812 11.235 5.316 22.808 0.4562 -0.1429 -0.2515 +17474TIP3 OH2 7813 1.221 6.824 21.900 0.0907 -0.1722 0.1447 +17474TIP3 H1 7814 1.153 6.800 21.962 -0.0143 0.0791 0.1286 +17474TIP3 H2 7815 1.224 6.920 21.902 1.2153 -0.2007 0.9805 +17475TIP3 OH2 7816 3.832 8.231 21.952 -0.0328 0.0625 0.2795 +17475TIP3 H1 7817 3.884 8.157 21.921 -0.9186 -1.4057 2.1022 +17475TIP3 H2 7818 3.892 8.305 21.948 1.4908 -1.1136 0.1735 +17476TIP3 OH2 7819 3.101 10.586 11.034 0.2647 -0.1469 -0.4964 +17476TIP3 H1 7820 3.189 10.622 11.048 -0.7813 1.8898 1.6539 +17476TIP3 H2 7821 3.064 10.578 11.122 -1.1394 -2.6189 -1.2140 +17477TIP3 OH2 7822 4.525 6.678 23.259 0.2059 -0.2192 -0.3413 +17477TIP3 H1 7823 4.559 6.649 23.174 -0.4151 -4.0104 0.5020 +17477TIP3 H2 7824 4.604 6.700 23.309 0.7324 0.0051 -1.2402 +17478TIP3 OH2 7825 6.364 0.778 0.392 -0.4975 -0.6031 0.1373 +17478TIP3 H1 7826 6.348 0.823 0.475 -0.7365 2.7639 -1.5325 +17478TIP3 H2 7827 6.459 0.775 0.385 -0.4123 1.5116 -0.4998 +17479TIP3 OH2 7828 2.508 0.763 21.521 0.1448 -1.2139 0.1782 +17479TIP3 H1 7829 2.558 0.716 21.588 1.1902 -0.8713 -0.3473 +17479TIP3 H2 7830 2.539 0.726 21.438 0.4614 -0.1079 -0.2118 +17480TIP3 OH2 7831 9.630 8.336 1.883 0.5588 -0.0197 -0.2472 +17480TIP3 H1 7832 9.548 8.287 1.887 0.1421 0.7016 0.3823 +17480TIP3 H2 7833 9.631 8.374 1.795 -0.1968 0.6496 0.0213 +17481TIP3 OH2 7834 0.792 6.890 20.982 -0.1641 -0.2801 -0.0448 +17481TIP3 H1 7835 0.851 6.838 21.037 -1.2731 -1.4266 0.1104 +17481TIP3 H2 7836 0.824 6.980 20.991 0.6737 -0.6710 1.1914 +17482TIP3 OH2 7837 0.076 7.743 2.037 0.0881 -0.0437 -0.3541 +17482TIP3 H1 7838 0.047 7.742 1.946 1.8949 -0.3693 -0.9717 +17482TIP3 H2 7839 0.110 7.654 2.051 -0.5064 -0.1108 0.7733 +17483TIP3 OH2 7840 0.720 1.176 0.668 -0.1937 -0.2888 0.5137 +17483TIP3 H1 7841 0.797 1.204 0.717 0.6113 -0.3700 -0.6560 +17483TIP3 H2 7842 0.749 1.100 0.618 -1.1429 -0.5553 0.3367 +17484TIP3 OH2 7843 6.303 5.874 3.030 0.1866 -0.1580 -0.0924 +17484TIP3 H1 7844 6.267 5.786 3.017 0.1520 -0.0753 -0.5848 +17484TIP3 H2 7845 6.248 5.913 3.098 -1.3094 0.3230 -1.5161 +17485TIP3 OH2 7846 4.158 2.126 15.451 0.0146 0.0330 -0.1433 +17485TIP3 H1 7847 4.211 2.046 15.451 -0.8826 -0.5848 -0.7225 +17485TIP3 H2 7848 4.073 2.098 15.482 -0.5002 0.6162 -0.9838 +17486TIP3 OH2 7849 11.687 4.873 20.399 0.0197 -0.1983 0.5148 +17486TIP3 H1 7850 11.773 4.905 20.426 -0.4660 0.9375 0.7732 +17486TIP3 H2 7851 11.637 4.866 20.481 -0.8662 1.4377 0.1456 +17487TIP3 OH2 7852 2.908 7.995 1.412 0.2405 -0.0744 0.0278 +17487TIP3 H1 7853 2.908 8.068 1.474 0.7578 -0.2974 0.2981 +17487TIP3 H2 7854 2.979 7.938 1.442 -0.2547 -0.7669 -0.0898 +17488TIP3 OH2 7855 8.208 9.426 2.369 0.0093 -0.3273 -0.3736 +17488TIP3 H1 7856 8.279 9.487 2.388 -0.1409 -0.2964 0.0954 +17488TIP3 H2 7857 8.133 9.462 2.416 0.2917 -1.7161 1.2165 +17489TIP3 OH2 7858 9.112 7.340 14.181 -0.0261 -0.5447 -0.2231 +17489TIP3 H1 7859 9.124 7.248 14.156 0.2316 -0.0205 -2.1313 +17489TIP3 H2 7860 9.177 7.354 14.250 0.0250 -1.7452 0.0017 +17490TIP3 OH2 7861 0.512 10.293 22.851 -0.3202 -0.2520 -0.8400 +17490TIP3 H1 7862 0.526 10.266 22.761 -0.3661 -1.5670 -0.4653 +17490TIP3 H2 7863 0.441 10.238 22.883 0.3214 -0.4730 0.2733 +17491TIP3 OH2 7864 0.222 11.537 11.688 -0.4978 0.2024 -0.3655 +17491TIP3 H1 7865 0.167 11.546 11.610 -0.7076 0.6900 -0.1648 +17491TIP3 H2 7866 0.179 11.592 11.754 -0.0441 0.1937 -0.0579 +17492TIP3 OH2 7867 5.555 1.096 3.497 -0.8634 0.2886 -0.4180 +17492TIP3 H1 7868 5.585 1.005 3.492 -0.9648 0.1622 0.8224 +17492TIP3 H2 7869 5.508 1.101 3.581 -2.7884 0.9265 -1.4698 +17493TIP3 OH2 7870 2.579 7.809 3.290 -0.4568 0.6158 0.4710 +17493TIP3 H1 7871 2.593 7.745 3.220 -0.7014 0.4538 0.5699 +17493TIP3 H2 7872 2.488 7.837 3.279 -0.0600 1.7356 -0.2286 +17494TIP3 OH2 7873 0.763 7.769 2.964 0.0669 -0.2160 0.0518 +17494TIP3 H1 7874 0.841 7.825 2.964 1.4597 -2.0348 -0.9256 +17494TIP3 H2 7875 0.699 7.817 2.911 1.0392 0.6546 -0.3674 +17495TIP3 OH2 7876 2.590 7.951 0.848 -0.0548 1.2394 -0.0174 +17495TIP3 H1 7877 2.622 7.860 0.842 0.5319 1.3079 1.5995 +17495TIP3 H2 7878 2.521 7.956 0.782 0.2319 -0.2362 -0.4858 +17496TIP3 OH2 7879 1.596 8.702 1.816 0.0004 -0.3735 -0.5639 +17496TIP3 H1 7880 1.555 8.787 1.826 1.2808 0.2786 -0.6218 +17496TIP3 H2 7881 1.523 8.641 1.803 -1.1792 0.2066 2.5110 +17497TIP3 OH2 7882 4.092 5.522 23.356 -0.0471 0.1613 0.1210 +17497TIP3 H1 7883 4.015 5.575 23.373 -0.8545 -0.9742 0.1259 +17497TIP3 H2 7884 4.164 5.585 23.348 -1.2392 1.3865 -1.6220 +17498TIP3 OH2 7885 5.180 7.704 7.676 -0.3281 0.2297 0.3675 +17498TIP3 H1 7886 5.102 7.658 7.707 0.7983 -0.2561 2.6222 +17498TIP3 H2 7887 5.237 7.636 7.641 -0.3549 0.4270 -0.0700 +17499TIP3 OH2 7888 8.688 7.590 21.156 -0.2647 0.7237 0.1561 +17499TIP3 H1 7889 8.710 7.501 21.130 0.0212 1.3312 -1.8437 +17499TIP3 H2 7890 8.593 7.591 21.161 -0.2549 0.2206 0.5994 +17500TIP3 OH2 7891 3.461 2.875 19.915 -0.3566 0.6232 -0.1928 +17500TIP3 H1 7892 3.484 2.842 20.002 -1.8751 1.4845 0.5745 +17500TIP3 H2 7893 3.489 2.806 19.855 1.4841 0.3532 0.8767 +17501TIP3 OH2 7894 9.817 8.623 20.678 0.5447 0.2385 0.1330 +17501TIP3 H1 7895 9.826 8.591 20.588 -2.3105 -0.3562 -0.0418 +17501TIP3 H2 7896 9.830 8.717 20.672 0.9308 0.1362 -0.7962 +17502TIP3 OH2 7897 7.143 0.786 20.394 0.1470 -0.0035 -0.6955 +17502TIP3 H1 7898 7.188 0.865 20.364 -0.5046 1.5459 2.0746 +17502TIP3 H2 7899 7.156 0.785 20.489 -1.7760 -1.9967 -0.3702 +17503TIP3 OH2 7900 2.366 6.870 22.667 0.2161 0.0826 0.8683 +17503TIP3 H1 7901 2.455 6.905 22.661 1.1336 -1.7803 2.6386 +17503TIP3 H2 7902 2.350 6.860 22.761 -2.3931 1.5253 0.6972 +17504TIP3 OH2 7903 2.196 0.078 4.072 -0.1175 -0.5560 0.4694 +17504TIP3 H1 7904 2.277 0.129 4.071 0.3706 -1.2987 -1.3182 +17504TIP3 H2 7905 2.225 -0.012 4.086 -0.5593 -0.8939 -0.6590 +17505TIP3 OH2 7906 5.802 8.607 15.138 0.9541 -0.3421 -0.4483 +17505TIP3 H1 7907 5.766 8.682 15.091 -0.5764 -1.2293 -0.7444 +17505TIP3 H2 7908 5.781 8.531 15.084 1.1683 -1.1429 0.5524 +17506TIP3 OH2 7909 5.100 2.534 9.640 0.0410 -0.4267 -0.0049 +17506TIP3 H1 7910 5.117 2.472 9.570 3.0718 -1.7060 1.6884 +17506TIP3 H2 7911 5.151 2.612 9.616 -0.7961 0.0479 -0.3034 +17507TIP3 OH2 7912 8.018 11.283 19.766 -0.1768 0.1139 0.1658 +17507TIP3 H1 7913 8.013 11.375 19.740 0.5734 0.1637 0.1640 +17507TIP3 H2 7914 7.962 11.277 19.843 1.7724 1.1859 1.7748 +17508TIP3 OH2 7915 2.617 8.468 22.070 0.1750 -0.8463 -0.3015 +17508TIP3 H1 7916 2.698 8.483 22.119 0.3767 -1.3909 -0.4555 +17508TIP3 H2 7917 2.596 8.376 22.088 -0.3255 -0.7490 -0.3870 +17509TIP3 OH2 7918 5.017 9.096 1.703 -0.8240 0.6806 -0.3328 +17509TIP3 H1 7919 5.004 9.134 1.790 -2.3005 2.1979 -1.1669 +17509TIP3 H2 7920 4.960 9.019 1.702 0.0116 0.0258 0.3790 +17510TIP3 OH2 7921 10.207 9.972 3.337 0.0532 0.3517 0.1468 +17510TIP3 H1 7922 10.145 9.991 3.267 0.0112 0.3806 0.1918 +17510TIP3 H2 7923 10.276 9.922 3.294 0.1939 0.6525 0.0149 +17511TIP3 OH2 7924 2.404 4.538 20.841 0.1900 0.5951 -0.2335 +17511TIP3 H1 7925 2.435 4.453 20.813 -1.1399 -0.6561 1.8200 +17511TIP3 H2 7926 2.482 4.593 20.843 1.7060 -1.4476 1.3750 +17512TIP3 OH2 7927 3.218 8.583 0.674 -0.2601 0.6382 -0.0334 +17512TIP3 H1 7928 3.152 8.537 0.725 1.4257 -0.2025 1.4713 +17512TIP3 H2 7929 3.241 8.659 0.726 0.7895 0.2929 0.0306 +17513TIP3 OH2 7930 7.361 7.358 13.949 0.4099 0.1782 -0.5858 +17513TIP3 H1 7931 7.415 7.324 14.020 -1.0839 -1.5041 -0.1904 +17513TIP3 H2 7932 7.286 7.398 13.993 0.5869 1.1852 -1.1674 +17514TIP3 OH2 7933 1.615 1.483 3.452 0.7301 0.0893 -0.2656 +17514TIP3 H1 7934 1.571 1.399 3.467 1.1680 -0.0331 0.3457 +17514TIP3 H2 7935 1.552 1.533 3.400 -0.0376 -0.1628 0.3974 +17515TIP3 OH2 7936 9.884 3.298 11.556 0.0274 -0.2814 -0.8234 +17515TIP3 H1 7937 9.945 3.329 11.489 1.9719 0.7888 1.3069 +17515TIP3 H2 7938 9.859 3.377 11.604 -3.8276 -0.5165 -2.0534 +17516TIP3 OH2 7939 5.406 2.128 3.659 -0.4010 -0.5144 0.0981 +17516TIP3 H1 7940 5.484 2.074 3.646 -0.2128 -0.2151 -0.0252 +17516TIP3 H2 7941 5.402 2.142 3.754 0.3193 0.3822 0.0057 +17517TIP3 OH2 7942 5.478 9.372 20.016 -0.9583 -0.3537 0.1317 +17517TIP3 H1 7943 5.564 9.334 20.000 -1.8197 -1.8971 -1.2273 +17517TIP3 H2 7944 5.448 9.331 20.098 -1.1268 -1.2599 -0.3666 +17518TIP3 OH2 7945 3.883 3.417 0.071 -0.2823 -0.3983 -0.2538 +17518TIP3 H1 7946 3.813 3.482 0.060 -0.2290 -0.3947 -0.5801 +17518TIP3 H2 7947 3.845 3.351 0.130 -0.5453 -0.3726 -0.3913 +17519TIP3 OH2 7948 1.711 2.995 4.408 -0.0578 0.1625 0.0315 +17519TIP3 H1 7949 1.755 2.910 4.408 0.5918 0.4820 -0.7662 +17519TIP3 H2 7950 1.619 2.975 4.425 0.1814 -0.6411 0.4098 +17520TIP3 OH2 7951 2.866 10.050 23.326 0.9461 0.1895 0.0775 +17520TIP3 H1 7952 2.788 10.027 23.275 0.2906 1.6739 0.3459 +17520TIP3 H2 7953 2.887 9.971 23.375 1.3799 -1.1879 -2.1642 +17521TIP3 OH2 7954 1.352 3.255 9.133 -0.5491 0.3907 -0.2699 +17521TIP3 H1 7955 1.326 3.333 9.180 1.9964 1.7163 -0.8933 +17521TIP3 H2 7956 1.342 3.184 9.197 0.0676 1.6956 1.3520 +17522TIP3 OH2 7957 7.906 2.182 19.896 0.1281 -0.0463 0.5524 +17522TIP3 H1 7958 7.818 2.191 19.932 -0.4386 3.4328 -1.3107 +17522TIP3 H2 7959 7.964 2.214 19.965 -0.4382 1.3404 0.4033 +17523TIP3 OH2 7960 4.314 10.899 21.938 0.2070 0.1993 -0.1812 +17523TIP3 H1 7961 4.341 10.810 21.913 -1.2430 -0.4776 0.4916 +17523TIP3 H2 7962 4.255 10.926 21.867 -0.2192 0.1669 0.1567 +17524TIP3 OH2 7963 6.687 9.349 21.677 0.5587 -0.4858 -0.1503 +17524TIP3 H1 7964 6.630 9.398 21.618 1.6832 -0.0116 -0.8799 +17524TIP3 H2 7965 6.693 9.262 21.637 0.6555 -0.4204 -0.2794 +17525TIP3 OH2 7966 0.055 6.593 3.098 0.7800 1.2601 -0.1307 +17525TIP3 H1 7967 -0.031 6.636 3.094 -0.5998 -1.2956 -0.3162 +17525TIP3 H2 7968 0.053 6.545 3.181 1.9025 0.9497 -0.2739 +17526TIP3 OH2 7969 5.996 6.206 3.070 0.1495 0.2379 -0.0860 +17526TIP3 H1 7970 5.996 6.254 3.153 0.5520 0.3615 -0.1546 +17526TIP3 H2 7971 5.932 6.136 3.083 -1.6385 1.7237 -0.5402 +17527TIP3 OH2 7972 4.382 7.295 0.175 -0.0049 0.1120 0.1888 +17527TIP3 H1 7973 4.392 7.338 0.090 0.3454 -2.6907 -1.3202 +17527TIP3 H2 7974 4.438 7.345 0.234 1.8026 0.6709 -1.8668 +17528TIP3 OH2 7975 3.799 11.426 23.390 -0.4598 0.2441 -0.1257 +17528TIP3 H1 7976 3.856 11.487 23.343 -0.2665 -0.9893 -1.5793 +17528TIP3 H2 7977 3.722 11.418 23.334 -0.2864 -1.1730 -0.1759 +17529TIP3 OH2 7978 9.151 6.718 12.950 -0.0531 -0.1885 -0.3707 +17529TIP3 H1 7979 9.242 6.723 12.921 0.5706 1.6078 1.6878 +17529TIP3 H2 7980 9.113 6.649 12.895 2.3077 -0.4525 -1.8319 +17530TIP3 OH2 7981 8.459 5.946 1.483 -0.1209 -0.3937 -0.1952 +17530TIP3 H1 7982 8.438 5.980 1.570 -1.8782 0.2158 -0.8207 +17530TIP3 H2 7983 8.427 5.856 1.484 -1.2520 -0.0044 -0.5915 +17531TIP3 OH2 7984 2.889 4.018 21.381 0.1621 0.5158 -0.4912 +17531TIP3 H1 7985 2.862 4.066 21.459 0.8739 2.0484 -1.1426 +17531TIP3 H2 7986 2.808 4.004 21.332 -0.1848 0.1839 0.1604 +17532TIP3 OH2 7987 11.387 8.727 1.155 0.0115 -0.1078 0.0768 +17532TIP3 H1 7988 11.365 8.694 1.242 1.1450 3.8802 2.0900 +17532TIP3 H2 7989 11.304 8.753 1.116 -0.4368 -1.3860 0.1276 +17533TIP3 OH2 7990 8.834 11.667 12.844 -0.0662 -0.0982 -0.4809 +17533TIP3 H1 7991 8.881 11.737 12.889 1.7574 0.6828 -3.2888 +17533TIP3 H2 7992 8.764 11.641 12.904 1.0551 2.0336 1.9066 +17534TIP3 OH2 7993 6.752 5.550 22.285 0.1006 0.4474 -0.6084 +17534TIP3 H1 7994 6.774 5.540 22.378 1.2515 2.3369 -0.6203 +17534TIP3 H2 7995 6.657 5.541 22.282 0.2127 -1.5013 0.4547 +17535TIP3 OH2 7996 2.602 1.697 20.892 0.1028 -0.4030 0.0936 +17535TIP3 H1 7997 2.547 1.691 20.971 0.4441 1.6863 0.5398 +17535TIP3 H2 7998 2.668 1.763 20.914 0.8839 -0.5965 -1.5637 +17536TIP3 OH2 7999 7.244 4.478 3.737 -0.0037 -0.0823 -0.0456 +17536TIP3 H1 8000 7.261 4.385 3.722 -0.6563 -0.3919 1.0213 +17536TIP3 H2 8001 7.193 4.505 3.660 0.8672 -0.3918 -0.7509 +17537TIP3 OH2 8002 1.419 10.821 8.551 -0.1415 -0.2718 0.5998 +17537TIP3 H1 8003 1.427 10.886 8.481 -0.0759 1.1019 1.8226 +17537TIP3 H2 8004 1.326 10.798 8.553 -0.0223 -0.8683 -0.3946 +17538TIP3 OH2 8005 2.858 6.592 2.342 -0.4135 0.1281 -0.5294 +17538TIP3 H1 8006 2.797 6.589 2.267 -0.4156 -0.0498 -0.5199 +17538TIP3 H2 8007 2.939 6.554 2.308 -0.0874 0.9761 -0.7430 +17539TIP3 OH2 8008 0.131 8.714 20.303 -0.0768 -0.1841 0.2695 +17539TIP3 H1 8009 0.050 8.688 20.260 0.8095 -0.6954 -1.1440 +17539TIP3 H2 8010 0.181 8.633 20.310 1.4378 0.5582 -1.3730 +17540TIP3 OH2 8011 7.015 3.347 0.279 0.5531 0.2251 -0.3809 +17540TIP3 H1 8012 7.100 3.309 0.300 -0.8120 -1.8188 1.8595 +17540TIP3 H2 8013 6.961 3.273 0.252 -0.4155 1.5628 -2.4336 +17541TIP3 OH2 8014 4.521 0.514 20.254 -0.1804 0.1127 -0.3722 +17541TIP3 H1 8015 4.475 0.595 20.277 -0.8206 0.0127 -1.2295 +17541TIP3 H2 8016 4.612 0.541 20.243 -0.4285 0.7820 -0.8868 +17542TIP3 OH2 8017 6.168 6.241 12.697 -0.0220 0.3578 0.2107 +17542TIP3 H1 8018 6.149 6.315 12.754 0.3517 -0.0067 0.8250 +17542TIP3 H2 8019 6.166 6.277 12.609 1.1046 1.3135 0.5451 +17543TIP3 OH2 8020 1.547 2.165 2.545 0.1866 0.1760 -0.0916 +17543TIP3 H1 8021 1.495 2.122 2.612 0.8949 -0.0715 0.3114 +17543TIP3 H2 8022 1.525 2.119 2.464 -0.8449 0.6277 -0.0873 +17544TIP3 OH2 8023 9.508 0.963 2.832 0.8203 0.2139 -0.8761 +17544TIP3 H1 8024 9.547 0.915 2.760 0.4401 -0.2145 -0.7986 +17544TIP3 H2 8025 9.416 0.975 2.807 0.3994 -0.9248 0.0256 +17545TIP3 OH2 8026 1.401 10.017 20.156 -0.0343 0.3367 0.3734 +17545TIP3 H1 8027 1.426 10.089 20.214 0.9273 1.0058 -0.8342 +17545TIP3 H2 8028 1.482 9.993 20.111 -0.9658 0.6343 -1.5525 +17546TIP3 OH2 8029 8.501 11.164 1.054 -0.2082 0.1781 -0.0488 +17546TIP3 H1 8030 8.594 11.150 1.036 -0.0216 0.0208 0.9646 +17546TIP3 H2 8031 8.497 11.179 1.148 -1.0934 1.2544 -0.2400 +17547TIP3 OH2 8032 3.920 5.549 14.943 0.3204 0.0916 0.3798 +17547TIP3 H1 8033 3.897 5.627 14.992 1.5417 0.4713 0.3888 +17547TIP3 H2 8034 3.837 5.514 14.911 -0.3225 0.8077 1.2558 +17548TIP3 OH2 8035 2.258 10.222 1.854 0.0575 0.3439 0.2133 +17548TIP3 H1 8036 2.251 10.304 1.903 -0.0123 1.4697 -1.5911 +17548TIP3 H2 8037 2.263 10.249 1.762 1.6642 -1.6018 -0.3473 +17549TIP3 OH2 8038 5.046 2.504 14.305 -0.5986 0.2253 -0.0654 +17549TIP3 H1 8039 5.073 2.570 14.369 -1.4074 0.1046 0.4122 +17549TIP3 H2 8040 4.960 2.475 14.335 -1.2509 0.5573 -1.4976 +17550TIP3 OH2 8041 6.613 1.749 3.633 0.0864 -0.6771 -0.4373 +17550TIP3 H1 8042 6.564 1.827 3.610 -0.4389 -1.2214 -1.2174 +17550TIP3 H2 8043 6.628 1.757 3.728 3.1178 2.0535 -1.0129 +17551TIP3 OH2 8044 3.932 5.177 21.540 -0.5198 -0.6375 0.1632 +17551TIP3 H1 8045 3.878 5.108 21.502 -0.1981 -1.4139 1.0739 +17551TIP3 H2 8046 3.900 5.186 21.630 -1.6741 1.5798 -0.3858 +17552TIP3 OH2 8047 6.516 4.821 0.541 -0.4037 0.2934 0.2429 +17552TIP3 H1 8048 6.551 4.896 0.493 -0.2246 2.3844 3.3633 +17552TIP3 H2 8049 6.431 4.804 0.500 -0.0507 1.5784 -1.1041 +17553TIP3 OH2 8050 8.924 10.470 9.509 0.1845 0.0408 0.1716 +17553TIP3 H1 8051 8.997 10.512 9.555 -0.9079 -1.0274 3.1044 +17553TIP3 H2 8052 8.862 10.541 9.492 0.7252 0.5039 0.1096 +17554TIP3 OH2 8053 11.585 11.305 13.290 0.4817 0.3086 -0.3439 +17554TIP3 H1 8054 11.557 11.214 13.275 -0.3493 0.8071 -2.1742 +17554TIP3 H2 8055 11.680 11.300 13.296 0.3323 -0.9980 2.4721 +17555TIP3 OH2 8056 6.174 0.933 20.282 0.7998 0.5595 0.1841 +17555TIP3 H1 8057 6.231 0.933 20.206 -1.0580 2.0211 -1.3112 +17555TIP3 H2 8058 6.147 0.841 20.291 -0.8398 0.6590 -2.5106 +17556TIP3 OH2 8059 7.342 8.848 0.997 0.1772 0.2489 -0.3630 +17556TIP3 H1 8060 7.256 8.816 0.969 0.4995 -1.0951 0.1140 +17556TIP3 H2 8061 7.386 8.873 0.915 -1.4938 3.3112 -0.4747 +17557TIP3 OH2 8062 6.456 5.969 13.276 0.4481 0.1612 -0.3083 +17557TIP3 H1 8063 6.361 5.979 13.284 0.3988 0.3325 -1.0804 +17557TIP3 H2 8064 6.469 5.877 13.255 0.7074 -0.8650 3.4641 +17558TIP3 OH2 8065 3.109 9.294 0.130 -0.1151 0.9209 0.0554 +17558TIP3 H1 8066 3.118 9.262 0.040 -0.3837 0.4207 0.2043 +17558TIP3 H2 8067 3.105 9.215 0.184 1.1933 1.2154 0.6296 +17559TIP3 OH2 8068 6.322 6.330 2.541 0.5692 -0.2317 -0.3784 +17559TIP3 H1 8069 6.389 6.263 2.552 1.2368 0.3981 -0.4909 +17559TIP3 H2 8070 6.259 6.292 2.479 1.5794 -0.3004 -1.3942 +17560TIP3 OH2 8071 3.136 2.582 3.356 -0.2093 0.1946 -0.5200 +17560TIP3 H1 8072 3.087 2.632 3.422 -0.5722 1.1545 -1.4955 +17560TIP3 H2 8073 3.194 2.525 3.408 -2.4113 -1.0867 0.6889 +17561TIP3 OH2 8074 10.018 5.187 21.688 -0.5837 0.1915 0.9498 +17561TIP3 H1 8075 10.103 5.201 21.647 -0.2029 -0.4095 1.5147 +17561TIP3 H2 8076 9.982 5.111 21.642 -0.2062 -0.4104 1.6165 +17562TIP3 OH2 8077 2.939 5.278 8.928 0.1505 -0.1941 -0.2996 +17562TIP3 H1 8078 2.948 5.182 8.935 0.4001 -0.0619 1.8170 +17562TIP3 H2 8079 3.026 5.307 8.899 0.3561 -0.5405 -0.0464 +17563TIP3 OH2 8080 5.997 1.143 23.117 0.1191 0.1446 -0.0776 +17563TIP3 H1 8081 5.909 1.128 23.081 1.0631 -0.6923 -2.2295 +17563TIP3 H2 8082 5.990 1.227 23.162 -1.5567 0.5295 -0.9601 +17564TIP3 OH2 8083 10.186 10.364 19.529 0.2904 0.2751 0.8297 +17564TIP3 H1 8084 10.155 10.290 19.581 0.5706 -1.0451 -0.7956 +17564TIP3 H2 8085 10.113 10.427 19.532 -1.6060 -1.6890 -0.8138 +17565TIP3 OH2 8086 6.290 7.846 9.996 -0.0316 0.0470 -0.1162 +17565TIP3 H1 8087 6.283 7.807 10.083 -2.0816 -0.6020 -0.4984 +17565TIP3 H2 8088 6.261 7.936 10.008 -0.8363 -0.1931 -0.1979 +17566TIP3 OH2 8089 9.449 1.726 9.243 -0.4141 -0.0485 -0.3308 +17566TIP3 H1 8090 9.374 1.737 9.184 0.8039 1.6033 -1.6552 +17566TIP3 H2 8091 9.491 1.645 9.213 -1.8103 -1.1959 0.6606 +17567TIP3 OH2 8092 10.206 8.906 0.218 -0.1554 -0.0559 0.1698 +17567TIP3 H1 8093 10.272 8.911 0.149 -0.9376 0.4050 -0.5693 +17567TIP3 H2 8094 10.253 8.875 0.295 0.7703 -0.4156 -0.5301 +17568TIP3 OH2 8095 2.670 9.154 1.099 0.1004 -0.5523 0.0777 +17568TIP3 H1 8096 2.631 9.238 1.074 0.6872 0.8571 3.3539 +17568TIP3 H2 8097 2.726 9.130 1.025 0.2685 2.1703 -0.7916 +17569TIP3 OH2 8098 3.148 7.128 2.036 0.1657 0.4881 0.2710 +17569TIP3 H1 8099 3.090 7.139 2.111 -0.4010 0.4669 -0.1569 +17569TIP3 H2 8100 3.179 7.038 2.043 0.8193 0.7608 0.9683 +17570TIP3 OH2 8101 6.713 3.036 2.145 0.0028 0.0340 0.0936 +17570TIP3 H1 8102 6.711 3.015 2.239 0.5369 2.1959 0.6409 +17570TIP3 H2 8103 6.779 2.976 2.109 0.2387 -0.4043 1.2074 +17571TIP3 OH2 8104 1.372 1.335 19.765 -0.3018 -0.0495 0.5054 +17571TIP3 H1 8105 1.352 1.311 19.855 -2.3886 1.2503 0.4500 +17571TIP3 H2 8106 1.288 1.355 19.725 0.6669 0.4776 -1.4279 +17572TIP3 OH2 8107 9.157 9.276 13.564 -0.8979 -0.5260 -0.7346 +17572TIP3 H1 8108 9.175 9.278 13.470 -0.7137 0.5032 -0.6907 +17572TIP3 H2 8109 9.193 9.192 13.593 -1.2719 -1.0145 -1.6352 +17573TIP3 OH2 8110 0.451 4.659 23.071 -0.2160 -0.1011 -0.2071 +17573TIP3 H1 8111 0.440 4.588 23.008 0.0848 -0.1978 -0.1522 +17573TIP3 H2 8112 0.379 4.649 23.132 -0.8871 0.3779 -0.9007 +17574TIP3 OH2 8113 4.329 2.611 10.369 -0.4854 0.1079 -0.6225 +17574TIP3 H1 8114 4.423 2.594 10.368 -0.3741 0.6735 -0.0379 +17574TIP3 H2 8115 4.295 2.559 10.296 0.2068 -0.4884 -0.5351 +17575TIP3 OH2 8116 9.028 3.508 21.620 0.2621 -0.1340 -0.7469 +17575TIP3 H1 8117 8.993 3.428 21.659 -0.9320 0.7427 0.0404 +17575TIP3 H2 8118 8.951 3.561 21.601 1.1072 1.9182 1.1362 +17576TIP3 OH2 8119 2.494 6.916 14.894 0.9917 0.8089 -0.4491 +17576TIP3 H1 8120 2.472 6.876 14.810 -0.6971 -0.9759 0.7571 +17576TIP3 H2 8121 2.427 6.983 14.907 -0.5609 -0.8767 0.7112 +17577TIP3 OH2 8122 5.935 7.863 0.568 -0.5018 -0.0154 -0.4004 +17577TIP3 H1 8123 5.988 7.934 0.605 0.3526 -0.0001 -1.5814 +17577TIP3 H2 8124 5.859 7.856 0.626 -0.8474 2.1763 -0.5186 +17578TIP3 OH2 8125 1.488 10.291 23.573 -0.0491 0.1898 -0.0592 +17578TIP3 H1 8126 1.461 10.268 23.484 0.5334 0.5353 -0.3325 +17578TIP3 H2 8127 1.456 10.218 23.627 -2.4288 1.0529 -0.1830 +17579TIP3 OH2 8128 2.598 1.528 23.401 -0.3056 0.1616 -0.3317 +17579TIP3 H1 8129 2.578 1.459 23.338 -1.2693 -2.0911 2.2595 +17579TIP3 H2 8130 2.515 1.546 23.445 0.6252 0.3979 1.4406 +17580TIP3 OH2 8131 9.395 11.265 10.493 0.3741 0.3503 0.2529 +17580TIP3 H1 8132 9.488 11.286 10.507 -0.2500 2.4482 1.7342 +17580TIP3 H2 8133 9.348 11.342 10.525 -1.8874 -0.4427 -0.9477 +17581TIP3 OH2 8134 11.523 11.009 21.319 -0.0392 0.4430 0.5668 +17581TIP3 H1 8135 11.593 10.944 21.316 -1.3623 -1.0373 0.8210 +17581TIP3 H2 8136 11.561 11.082 21.368 0.5352 -1.3304 2.9203 +17582TIP3 OH2 8137 6.562 0.684 9.664 -0.4248 -0.8095 0.2016 +17582TIP3 H1 8138 6.630 0.643 9.716 -0.0882 -0.7461 -0.1834 +17582TIP3 H2 8139 6.513 0.611 9.627 -0.4664 -0.8561 0.3466 +17583TIP3 OH2 8140 1.985 11.540 2.220 -0.2155 -0.0035 0.1429 +17583TIP3 H1 8141 1.992 11.527 2.126 -0.5343 -0.7575 0.2162 +17583TIP3 H2 8142 1.903 11.497 2.245 -0.2103 0.3130 0.7431 +17584TIP3 OH2 8143 0.905 2.081 12.979 -0.0821 0.4245 0.1189 +17584TIP3 H1 8144 0.882 2.165 12.937 -1.4113 -0.4535 -0.9937 +17584TIP3 H2 8145 0.862 2.015 12.925 0.6647 -0.9694 1.1802 +17585TIP3 OH2 8146 0.510 4.194 3.068 0.6993 -0.0316 -0.5294 +17585TIP3 H1 8147 0.431 4.248 3.055 0.2103 -0.5926 0.0347 +17585TIP3 H2 8148 0.502 4.124 3.004 0.5720 -0.2620 -0.2671 +17586TIP3 OH2 8149 10.899 1.367 0.916 -0.1190 0.0356 -0.0578 +17586TIP3 H1 8150 10.963 1.337 0.852 -0.5455 0.5344 -0.7330 +17586TIP3 H2 8151 10.947 1.427 0.973 -0.1185 0.8732 -0.9258 +17587TIP3 OH2 8152 0.786 4.755 0.162 -0.1443 0.0931 0.6489 +17587TIP3 H1 8153 0.811 4.760 0.070 -1.8197 -1.5512 0.0465 +17587TIP3 H2 8154 0.864 4.782 0.210 0.6261 1.4197 -1.2410 +17588TIP3 OH2 8155 8.504 5.512 21.307 0.0887 -0.6097 0.0789 +17588TIP3 H1 8156 8.590 5.553 21.295 0.7613 -1.7252 0.8500 +17588TIP3 H2 8157 8.448 5.582 21.340 1.2297 -0.3012 1.4718 +17589TIP3 OH2 8158 5.718 7.058 1.809 0.2064 0.3797 -0.0384 +17589TIP3 H1 8159 5.805 7.025 1.787 -0.0355 -0.0149 -0.4097 +17589TIP3 H2 8160 5.734 7.147 1.841 0.9316 -0.3395 1.6803 +17590TIP3 OH2 8161 8.069 0.955 20.913 0.2849 0.2021 1.0378 +17590TIP3 H1 8162 8.139 0.891 20.927 -1.1691 -1.0392 3.2810 +17590TIP3 H2 8163 8.008 0.913 20.854 -0.1349 -0.0693 1.6518 +17591TIP3 OH2 8164 10.112 0.032 3.024 -0.2401 0.6171 -0.2023 +17591TIP3 H1 8165 10.187 0.005 3.078 -0.2539 0.8664 -0.0596 +17591TIP3 H2 8166 10.116 0.127 3.023 -0.3661 0.6190 -0.4660 +17592TIP3 OH2 8167 1.341 11.120 22.698 -0.5052 -0.2506 0.1399 +17592TIP3 H1 8168 1.314 11.086 22.613 -0.1121 0.6482 -0.3600 +17592TIP3 H2 8169 1.336 11.045 22.757 -1.9712 -0.6012 -0.4022 +17593TIP3 OH2 8170 5.544 0.187 0.308 -0.8992 -0.0285 -0.0580 +17593TIP3 H1 8171 5.517 0.098 0.331 0.2072 -0.3788 -0.0441 +17593TIP3 H2 8172 5.470 0.224 0.261 -1.0731 -1.2394 -0.7600 +17594TIP3 OH2 8173 6.044 6.538 22.831 -0.3881 -0.6778 -0.5275 +17594TIP3 H1 8174 6.118 6.595 22.813 0.5580 -2.2453 -1.9670 +17594TIP3 H2 8175 6.082 6.460 22.871 -1.2323 -1.4930 -1.2517 +17595TIP3 OH2 8176 0.727 11.369 21.097 0.0755 0.0611 -0.1098 +17595TIP3 H1 8177 0.796 11.390 21.160 -0.4768 0.0670 0.5099 +17595TIP3 H2 8178 0.648 11.406 21.136 -0.5204 -1.1305 -0.1334 +17596TIP3 OH2 8179 8.230 9.744 2.247 -0.2591 -0.1427 -0.1783 +17596TIP3 H1 8180 8.184 9.761 2.329 -0.1648 1.5023 -0.4399 +17596TIP3 H2 8181 8.273 9.827 2.225 0.3587 -0.7734 -1.4906 +17597TIP3 OH2 8182 11.501 0.137 22.838 0.2705 0.2932 -0.3399 +17597TIP3 H1 8183 11.462 0.204 22.893 0.8638 1.0044 -0.7630 +17597TIP3 H2 8184 11.594 0.159 22.835 0.4934 -0.6054 -0.4085 +17598TIP3 OH2 8185 5.951 8.524 12.854 0.0677 0.1271 0.4095 +17598TIP3 H1 8186 5.988 8.467 12.921 -0.4874 0.1717 0.7594 +17598TIP3 H2 8187 5.883 8.574 12.899 -0.0329 0.4561 -0.0907 +17599TIP3 OH2 8188 10.728 2.516 8.711 0.1832 0.4339 -0.3979 +17599TIP3 H1 8189 10.719 2.482 8.801 -1.1427 -0.0370 -0.6886 +17599TIP3 H2 8190 10.818 2.547 8.707 -0.2764 2.4061 1.7709 +17600TIP3 OH2 8191 10.795 0.067 3.791 -0.2277 -0.1935 0.2317 +17600TIP3 H1 8192 10.834 -0.014 3.826 0.7530 -0.2357 -0.9190 +17600TIP3 H2 8193 10.787 0.124 3.868 -0.3698 -1.1569 0.9558 +17601TIP3 OH2 8194 4.449 0.980 0.948 0.2335 -0.5432 -0.0292 +17601TIP3 H1 8195 4.508 0.998 0.875 -0.5925 -0.3863 -0.6786 +17601TIP3 H2 8196 4.364 1.012 0.918 -0.6097 -2.5134 0.0888 +17602TIP3 OH2 8197 0.367 9.903 23.381 -0.0232 -0.6394 0.4939 +17602TIP3 H1 8198 0.378 9.973 23.445 1.1475 -0.3282 -0.0216 +17602TIP3 H2 8199 0.314 9.837 23.426 0.7234 -0.4025 1.7551 +17603TIP3 OH2 8200 8.584 0.213 22.335 0.2169 -0.0486 0.0019 +17603TIP3 H1 8201 8.592 0.247 22.424 -0.5948 2.2547 -0.7413 +17603TIP3 H2 8202 8.497 0.173 22.333 0.3909 -0.4528 0.3347 +17604TIP3 OH2 8203 9.137 9.045 0.933 0.1595 -0.3216 0.2449 +17604TIP3 H1 8204 9.230 9.028 0.944 -0.0795 -0.3431 2.5367 +17604TIP3 H2 8205 9.129 9.072 0.841 2.4319 -0.1129 0.0508 +17605TIP3 OH2 8206 5.329 11.581 0.832 -0.0288 -0.7958 -0.6727 +17605TIP3 H1 8207 5.253 11.525 0.848 -0.4309 0.3135 1.8718 +17605TIP3 H2 8208 5.403 11.520 0.830 -0.6030 -1.6084 0.7115 +17606TIP3 OH2 8209 6.412 8.534 21.102 0.5551 -0.3142 0.1079 +17606TIP3 H1 8210 6.407 8.439 21.113 -1.6998 -0.3396 -0.5550 +17606TIP3 H2 8211 6.505 8.555 21.113 1.2795 -2.7177 -0.8040 +17607TIP3 OH2 8212 0.523 5.622 0.660 -0.1804 0.0533 0.6564 +17607TIP3 H1 8213 0.583 5.637 0.587 -0.2427 1.0855 0.8021 +17607TIP3 H2 8214 0.496 5.530 0.651 0.2387 0.0144 -0.2895 +17608TIP3 OH2 8215 8.303 11.212 0.382 -0.4152 -0.5811 0.0411 +17608TIP3 H1 8216 8.250 11.250 0.313 -0.9509 -0.5604 0.4565 +17608TIP3 H2 8217 8.258 11.131 0.406 -1.1565 0.2150 1.4829 +17609TIP3 OH2 8218 2.560 3.713 10.845 0.0446 -0.3771 -0.1618 +17609TIP3 H1 8219 2.611 3.653 10.790 0.6408 0.6495 -0.7668 +17609TIP3 H2 8220 2.564 3.797 10.798 0.1398 0.3990 1.1974 +17610TIP3 OH2 8221 3.601 7.485 12.278 -0.0091 -0.0401 0.2324 +17610TIP3 H1 8222 3.560 7.514 12.197 0.2600 -2.1452 -0.7359 +17610TIP3 H2 8223 3.695 7.496 12.263 0.0642 -0.8319 0.0760 +17611TIP3 OH2 8224 10.209 5.637 2.890 -0.0455 -0.1928 0.9828 +17611TIP3 H1 8225 10.172 5.725 2.895 -1.2222 -0.5930 -0.2372 +17611TIP3 H2 8226 10.133 5.578 2.891 0.5600 -1.0634 -0.8505 +17612TIP3 OH2 8227 10.272 7.149 19.637 0.3955 -0.1003 -0.3972 +17612TIP3 H1 8228 10.354 7.159 19.590 -0.5566 1.6329 -1.8289 +17612TIP3 H2 8229 10.205 7.176 19.574 -1.1480 -0.0500 1.1857 +17613TIP3 OH2 8230 3.545 3.153 22.486 0.0927 -0.0718 0.3112 +17613TIP3 H1 8231 3.597 3.214 22.538 0.1048 0.7547 -0.6338 +17613TIP3 H2 8232 3.598 3.074 22.482 0.7268 0.3394 0.3986 +17614TIP3 OH2 8233 4.866 1.002 20.566 -0.0591 0.7368 -0.2032 +17614TIP3 H1 8234 4.777 0.998 20.602 0.2841 0.2991 0.6277 +17614TIP3 H2 8235 4.902 0.915 20.584 0.1032 0.4642 -1.7179 +17615TIP3 OH2 8236 2.343 7.092 9.072 -0.9537 -0.1097 0.3842 +17615TIP3 H1 8237 2.297 7.174 9.090 -1.5809 -0.5526 0.8755 +17615TIP3 H2 8238 2.417 7.117 9.016 1.0796 1.3943 3.4491 +17616TIP3 OH2 8239 5.326 7.551 0.372 -0.3885 -0.3628 -0.2371 +17616TIP3 H1 8240 5.320 7.614 0.300 -0.1160 0.6492 0.6047 +17616TIP3 H2 8241 5.374 7.597 0.441 -1.0667 -1.1280 0.7789 +17617TIP3 OH2 8242 6.676 0.469 0.080 -0.2595 0.1249 -0.1635 +17617TIP3 H1 8243 6.690 0.503 -0.008 -0.6158 1.7019 0.3520 +17617TIP3 H2 8244 6.583 0.486 0.098 -0.2806 -0.5141 0.3839 +17618TIP3 OH2 8245 10.899 11.116 20.458 -0.6213 -0.4180 0.5811 +17618TIP3 H1 8246 10.885 11.210 20.453 1.7889 -0.0572 -1.2958 +17618TIP3 H2 8247 10.953 11.103 20.536 -0.5921 -0.1905 0.5997 +17619TIP3 OH2 8248 4.916 10.407 1.909 -0.0824 0.2258 0.0241 +17619TIP3 H1 8249 4.844 10.451 1.863 -0.2582 -1.3084 -1.2351 +17619TIP3 H2 8250 4.937 10.332 1.855 0.1773 -1.3032 2.1328 +17620TIP3 OH2 8251 6.845 10.461 22.493 0.3690 -0.1460 0.4977 +17620TIP3 H1 8252 6.829 10.555 22.505 -1.8624 -0.2305 -1.2608 +17620TIP3 H2 8253 6.877 10.453 22.404 3.4340 -0.8591 1.5332 +17621TIP3 OH2 8254 9.000 7.628 2.439 0.2338 -0.2607 0.2292 +17621TIP3 H1 8255 8.990 7.632 2.534 0.9714 -0.2208 0.3071 +17621TIP3 H2 8256 9.074 7.568 2.425 1.3627 1.1815 -0.2386 +17622TIP3 OH2 8257 9.710 3.372 22.346 -0.1511 0.1119 -0.2181 +17622TIP3 H1 8258 9.791 3.331 22.316 0.4289 0.7451 0.4538 +17622TIP3 H2 8259 9.729 3.465 22.349 -1.4468 0.4621 -1.7043 +17623TIP3 OH2 8260 7.343 0.667 21.831 -0.5999 -0.1242 0.0292 +17623TIP3 H1 8261 7.275 0.608 21.798 -0.9620 -0.7644 1.8264 +17623TIP3 H2 8262 7.296 0.730 21.884 0.0389 0.5018 -0.1356 +17624TIP3 OH2 8263 3.867 4.201 0.134 -0.0364 0.2147 -0.1403 +17624TIP3 H1 8264 3.884 4.255 0.057 -0.8414 0.2918 -0.2786 +17624TIP3 H2 8265 3.809 4.131 0.102 -0.7795 0.5220 0.4830 +17625TIP3 OH2 8266 7.867 2.842 11.569 1.1226 -0.7332 0.4631 +17625TIP3 H1 8267 7.884 2.860 11.476 -1.1088 0.9043 0.3009 +17625TIP3 H2 8268 7.840 2.750 11.570 -1.8213 -0.0400 -1.0962 +17626TIP3 OH2 8269 6.219 7.423 22.543 0.0202 -0.2500 0.1928 +17626TIP3 H1 8270 6.156 7.483 22.502 -0.6855 -0.3526 1.1004 +17626TIP3 H2 8271 6.205 7.434 22.637 2.0540 0.4581 0.4756 +17627TIP3 OH2 8272 4.930 10.801 0.064 -0.2736 0.5413 -0.2444 +17627TIP3 H1 8273 4.848 10.835 0.030 -0.4202 0.9265 0.4950 +17627TIP3 H2 8274 4.907 10.718 0.105 -0.6066 1.4701 1.5083 +17628TIP3 OH2 8275 5.105 4.451 19.552 0.2368 0.1028 0.0003 +17628TIP3 H1 8276 5.055 4.508 19.493 -0.5887 -0.2416 0.3512 +17628TIP3 H2 8277 5.090 4.363 19.517 0.3074 -0.0367 0.3216 +17629TIP3 OH2 8278 3.465 3.829 19.765 0.8906 0.0025 0.3067 +17629TIP3 H1 8279 3.539 3.878 19.729 -0.1674 0.4034 -1.4524 +17629TIP3 H2 8280 3.417 3.893 19.817 0.7389 0.2566 -0.1409 +17630TIP3 OH2 8281 6.453 11.318 21.576 -0.4908 0.5329 0.5086 +17630TIP3 H1 8282 6.379 11.279 21.624 -1.5984 0.8877 -0.8548 +17630TIP3 H2 8283 6.483 11.389 21.633 -1.6352 0.8090 0.7948 +17631TIP3 OH2 8284 7.484 11.682 3.258 0.2292 -0.8915 -0.3509 +17631TIP3 H1 8285 7.522 11.686 3.171 0.8991 -2.8334 -0.2094 +17631TIP3 H2 8286 7.392 11.657 3.243 -0.5217 1.7485 -0.5894 +17632TIP3 OH2 8287 4.393 0.169 1.612 0.3121 -0.2111 0.6196 +17632TIP3 H1 8288 4.364 0.165 1.703 2.2582 -0.1148 1.2876 +17632TIP3 H2 8289 4.488 0.176 1.617 0.3263 2.7118 -1.3593 +17633TIP3 OH2 8290 9.784 0.552 0.122 0.5467 0.0084 -0.0056 +17633TIP3 H1 8291 9.794 0.465 0.084 -0.6308 -0.0936 -0.1219 +17633TIP3 H2 8292 9.797 0.539 0.216 -0.4780 -0.4742 0.0871 +17634TIP3 OH2 8293 1.393 3.044 3.385 0.1582 -0.2037 0.1809 +17634TIP3 H1 8294 1.463 2.986 3.416 0.0108 -0.1562 0.6136 +17634TIP3 H2 8295 1.315 2.989 3.385 0.2271 -0.3037 -0.4649 +17635TIP3 OH2 8296 10.183 9.403 2.925 0.2673 -0.2710 -0.1029 +17635TIP3 H1 8297 10.215 9.458 2.854 -1.6138 1.2217 0.1481 +17635TIP3 H2 8298 10.209 9.314 2.899 0.3860 0.3240 -2.2355 +17636TIP3 OH2 8299 10.825 8.906 22.405 -0.7999 -0.4464 -0.4377 +17636TIP3 H1 8300 10.871 8.989 22.419 -1.3368 -0.3568 1.0056 +17636TIP3 H2 8301 10.734 8.925 22.428 -0.8916 -1.4764 0.1158 +17637TIP3 OH2 8302 0.699 1.172 3.246 -0.3176 0.2211 -0.0120 +17637TIP3 H1 8303 0.727 1.122 3.322 0.7579 1.7619 0.6491 +17637TIP3 H2 8304 0.619 1.128 3.216 -0.6993 -0.4865 1.9190 +17638TIP3 OH2 8305 3.613 1.545 20.840 0.4076 0.2188 -0.1352 +17638TIP3 H1 8306 3.588 1.475 20.780 1.6084 -0.1678 -0.2297 +17638TIP3 H2 8307 3.596 1.626 20.793 0.8229 -0.0693 -0.7918 +17639TIP3 OH2 8308 3.327 4.886 22.161 -0.0065 0.3193 0.4042 +17639TIP3 H1 8309 3.261 4.844 22.215 0.7895 -0.2133 0.9895 +17639TIP3 H2 8310 3.280 4.956 22.115 -0.9172 0.0830 0.9557 +17640TIP3 OH2 8311 3.324 10.975 0.801 0.5078 -0.0216 -0.1941 +17640TIP3 H1 8312 3.413 10.962 0.769 -0.1736 -1.4833 -1.6365 +17640TIP3 H2 8313 3.318 10.921 0.880 1.2432 1.0992 0.6656 +17641TIP3 OH2 8314 6.490 5.621 2.028 -0.4729 -0.0644 0.0462 +17641TIP3 H1 8315 6.583 5.631 2.049 -0.6402 0.6173 0.4974 +17641TIP3 H2 8316 6.455 5.710 2.028 -0.6077 -0.0094 -2.7046 +17642TIP3 OH2 8317 0.816 4.399 20.874 0.1665 0.2753 -0.1312 +17642TIP3 H1 8318 0.860 4.475 20.913 0.2572 1.1655 -1.8827 +17642TIP3 H2 8319 0.787 4.430 20.788 -1.5904 -1.0949 -0.0646 +17643TIP3 OH2 8320 5.937 4.593 20.352 0.2059 0.3697 0.0705 +17643TIP3 H1 8321 5.935 4.587 20.447 -1.5902 1.1555 0.1184 +17643TIP3 H2 8322 5.851 4.563 20.324 0.4676 0.7923 -1.2663 +17644TIP3 OH2 8323 11.157 3.816 1.526 -0.2862 0.2347 -0.2220 +17644TIP3 H1 8324 11.083 3.869 1.499 -0.0903 0.8764 0.4720 +17644TIP3 H2 8325 11.214 3.813 1.449 -0.3266 0.9790 -0.2820 +17645TIP3 OH2 8326 8.951 6.000 22.693 -1.1066 -0.1072 0.0429 +17645TIP3 H1 8327 8.856 5.986 22.697 -1.1273 0.1120 0.3388 +17645TIP3 H2 8328 8.961 6.094 22.684 -0.8845 0.0050 1.3104 +17646TIP3 OH2 8329 9.866 5.306 8.508 -0.3326 -0.2595 -0.0757 +17646TIP3 H1 8330 9.891 5.227 8.462 1.8429 0.3291 -0.0126 +17646TIP3 H2 8331 9.940 5.325 8.566 -0.5102 2.1038 -0.5014 +17647TIP3 OH2 8332 8.089 2.748 1.038 -0.1831 -0.1458 0.2642 +17647TIP3 H1 8333 8.097 2.713 0.949 -1.9046 0.4681 -0.1652 +17647TIP3 H2 8334 7.996 2.771 1.047 0.0506 0.2618 2.0565 +17648TIP3 OH2 8335 5.115 1.168 20.597 0.4217 -0.5084 -0.0032 +17648TIP3 H1 8336 5.045 1.107 20.576 0.1863 0.0901 -1.0201 +17648TIP3 H2 8337 5.118 1.169 20.693 -0.7438 -0.7817 0.0481 +17649TIP3 OH2 8338 2.108 0.954 0.626 -0.6715 -0.5983 0.1143 +17649TIP3 H1 8339 2.201 0.930 0.629 -0.2695 0.8093 -0.3537 +17649TIP3 H2 8340 2.078 0.920 0.542 0.0839 1.1006 -0.8907 +17650TIP3 OH2 8341 4.818 1.056 3.275 -0.7194 -0.5649 -0.2856 +17650TIP3 H1 8342 4.727 1.073 3.300 -0.6542 0.2498 -0.5589 +17650TIP3 H2 8343 4.870 1.106 3.338 -0.4830 -0.4730 -0.5522 +17651TIP3 OH2 8344 5.801 10.555 7.852 -0.2555 -0.5072 0.4089 +17651TIP3 H1 8345 5.815 10.639 7.809 1.0695 -0.7676 0.2893 +17651TIP3 H2 8346 5.889 10.518 7.862 -0.7869 -1.7389 0.7369 +17652TIP3 OH2 8347 10.680 9.415 3.210 0.1354 0.3834 -1.0671 +17652TIP3 H1 8348 10.611 9.350 3.215 0.5565 0.0094 0.3395 +17652TIP3 H2 8349 10.667 9.471 3.287 2.1054 -0.4744 -0.0290 +17653TIP3 OH2 8350 11.569 6.006 11.349 0.2645 -0.0943 0.2447 +17653TIP3 H1 8351 11.500 6.046 11.295 0.0111 -1.2303 -0.3088 +17653TIP3 H2 8352 11.610 5.942 11.291 0.5709 -0.7219 1.1374 +17654TIP3 OH2 8353 9.489 1.726 8.234 0.0056 -0.0898 -0.0107 +17654TIP3 H1 8354 9.397 1.703 8.247 -0.1095 -0.2679 -1.0722 +17654TIP3 H2 8355 9.530 1.711 8.320 -1.1830 1.1722 0.8026 +17655TIP3 OH2 8356 5.509 5.467 19.373 -0.0187 0.0353 -0.2103 +17655TIP3 H1 8357 5.454 5.396 19.340 0.9398 -0.2293 -1.2888 +17655TIP3 H2 8358 5.590 5.424 19.400 0.1109 0.5749 0.2851 +17656TIP3 OH2 8359 2.844 4.887 0.708 0.0652 -0.2459 0.2313 +17656TIP3 H1 8360 2.921 4.931 0.671 -0.0249 -0.4703 -0.2358 +17656TIP3 H2 8361 2.799 4.851 0.631 -1.2433 1.0419 0.3694 +17657TIP3 OH2 8362 10.602 2.597 14.641 -0.6531 -0.5283 0.0177 +17657TIP3 H1 8363 10.622 2.504 14.650 -1.2492 -0.7338 -0.7022 +17657TIP3 H2 8364 10.587 2.627 14.731 -0.6993 -1.1854 0.2338 +17658TIP3 OH2 8365 0.524 1.981 20.550 0.5226 0.3013 0.0258 +17658TIP3 H1 8366 0.548 1.902 20.501 2.2708 0.2898 0.8064 +17658TIP3 H2 8367 0.541 2.053 20.489 -1.0465 0.1131 -0.6769 +17659TIP3 OH2 8368 8.532 1.558 0.746 0.3360 0.5837 0.6084 +17659TIP3 H1 8369 8.486 1.539 0.664 0.4210 -0.8393 0.8660 +17659TIP3 H2 8370 8.622 1.576 0.720 -0.0128 1.9793 0.2404 +17660TIP3 OH2 8371 3.038 6.054 3.687 -0.1635 -0.1632 -0.4583 +17660TIP3 H1 8372 3.033 6.086 3.777 2.3773 -3.1823 0.9178 +17660TIP3 H2 8373 3.116 6.097 3.651 0.0658 -0.5853 -0.4696 +17661TIP3 OH2 8374 6.659 7.721 20.137 -0.4602 0.0563 0.3443 +17661TIP3 H1 8375 6.566 7.699 20.145 -0.7074 0.2858 -1.5631 +17661TIP3 H2 8376 6.699 7.687 20.217 -1.8097 -2.0197 0.1858 +17662TIP3 OH2 8377 5.665 7.854 0.660 -0.3362 0.5264 -0.2397 +17662TIP3 H1 8378 5.598 7.793 0.629 -0.2315 0.7300 -0.8810 +17662TIP3 H2 8379 5.648 7.863 0.754 0.5799 -1.6728 0.2051 +17663TIP3 OH2 8380 4.431 10.333 3.897 0.5502 -0.3110 -0.6685 +17663TIP3 H1 8381 4.521 10.352 3.925 0.2924 -0.1247 0.0546 +17663TIP3 H2 8382 4.418 10.241 3.918 0.1031 0.0119 0.5889 +17664TIP3 OH2 8383 6.279 7.587 19.354 0.3798 -0.6313 0.5420 +17664TIP3 H1 8384 6.271 7.510 19.411 0.3747 0.1134 1.5685 +17664TIP3 H2 8385 6.315 7.655 19.411 1.1117 -0.0845 -0.5529 +17665TIP3 OH2 8386 7.298 8.028 2.445 0.0467 0.0386 -0.1322 +17665TIP3 H1 8387 7.285 7.949 2.392 -0.9443 0.1515 -0.0858 +17665TIP3 H2 8388 7.327 8.094 2.383 0.2383 -0.1927 -0.2909 +17666TIP3 OH2 8389 0.420 7.349 0.478 0.5810 -0.2424 -0.2685 +17666TIP3 H1 8390 0.482 7.277 0.463 -1.4627 -2.1882 0.0046 +17666TIP3 H2 8391 0.350 7.309 0.530 0.2842 2.4879 1.6026 +17667TIP3 OH2 8392 2.059 7.972 22.444 -0.3462 0.2714 0.1057 +17667TIP3 H1 8393 1.973 8.013 22.431 -0.8048 -0.9681 -0.9842 +17667TIP3 H2 8394 2.041 7.879 22.454 0.9456 -0.3383 -2.2596 +17668TIP3 OH2 8395 10.279 0.759 22.763 0.2874 -0.3642 0.0789 +17668TIP3 H1 8396 10.210 0.711 22.808 -0.4265 0.0434 -0.5675 +17668TIP3 H2 8397 10.335 0.791 22.834 0.6616 -1.9280 0.5397 +17669TIP3 OH2 8398 1.183 2.160 20.328 -0.0762 0.0393 0.0166 +17669TIP3 H1 8399 1.115 2.227 20.331 0.0994 0.2005 0.5934 +17669TIP3 H2 8400 1.213 2.153 20.419 -1.1720 -1.9284 0.3015 +17670TIP3 OH2 8401 11.674 1.014 20.318 -0.6494 -0.4070 -0.0526 +17670TIP3 H1 8402 11.664 1.109 20.304 -0.2280 -0.3090 0.2843 +17670TIP3 H2 8403 11.585 0.980 20.316 -1.0576 0.3521 2.3627 +17671TIP3 OH2 8404 2.440 11.642 0.624 -0.2475 -0.5505 -0.1315 +17671TIP3 H1 8405 2.377 11.575 0.650 -0.5180 0.4570 2.0574 +17671TIP3 H2 8406 2.525 11.605 0.645 -0.3560 -0.4496 0.4842 +17672TIP3 OH2 8407 11.067 7.555 21.670 -0.4110 0.0538 -0.3907 +17672TIP3 H1 8408 11.132 7.552 21.740 -0.0664 -1.9082 -0.7334 +17672TIP3 H2 8409 11.034 7.645 21.672 -1.3485 -0.2271 3.1269 +17673TIP3 OH2 8410 10.154 5.411 1.345 0.9014 0.1364 0.2291 +17673TIP3 H1 8411 10.128 5.448 1.430 0.2024 -0.1972 0.1645 +17673TIP3 H2 8412 10.081 5.355 1.320 0.2137 1.7020 -1.5018 +17674TIP3 OH2 8413 7.589 9.833 1.176 0.2098 0.1298 0.5258 +17674TIP3 H1 8414 7.589 9.926 1.152 -2.9020 0.4710 1.3718 +17674TIP3 H2 8415 7.546 9.789 1.103 -0.5590 -0.2259 1.1673 +17675TIP3 OH2 8416 7.265 4.110 21.131 0.0791 -0.4068 -1.1320 +17675TIP3 H1 8417 7.318 4.176 21.086 0.4823 0.2788 0.3054 +17675TIP3 H2 8418 7.313 4.092 21.212 -1.6714 -0.0518 0.0361 +17676TIP3 OH2 8419 7.600 3.819 1.581 -0.2473 -0.2750 -0.0183 +17676TIP3 H1 8420 7.574 3.899 1.627 3.2907 1.5724 -0.8160 +17676TIP3 H2 8421 7.587 3.841 1.488 1.1346 -0.4131 -0.2601 +17677TIP3 OH2 8422 2.851 0.256 1.081 -0.2367 0.2585 -0.1070 +17677TIP3 H1 8423 2.773 0.311 1.075 -1.4326 -1.5212 -2.4168 +17677TIP3 H2 8424 2.855 0.210 0.997 1.1707 -2.5342 1.3428 +17678TIP3 OH2 8425 0.802 1.753 21.007 -0.6330 0.0356 -0.1197 +17678TIP3 H1 8426 0.867 1.722 20.943 -0.1798 -0.5276 0.6020 +17678TIP3 H2 8427 0.853 1.807 21.068 -1.0318 0.4123 -0.1166 +17679TIP3 OH2 8428 7.748 9.366 2.889 0.0479 -0.1427 -0.0201 +17679TIP3 H1 8429 7.782 9.277 2.882 -0.6532 -0.6838 2.2944 +17679TIP3 H2 8430 7.800 9.406 2.959 1.2425 1.7733 -1.8879 +17680TIP3 OH2 8431 9.225 10.577 20.542 -0.0078 0.2083 -0.3158 +17680TIP3 H1 8432 9.198 10.564 20.633 0.8242 0.5345 -0.0186 +17680TIP3 H2 8433 9.309 10.622 20.547 -0.4516 1.1837 -1.2709 +17681TIP3 OH2 8434 6.634 9.739 2.673 0.1801 -0.2151 -0.0885 +17681TIP3 H1 8435 6.598 9.737 2.762 1.5661 -1.2618 0.4768 +17681TIP3 H2 8436 6.564 9.702 2.618 -0.8536 0.8321 0.4624 +17682TIP3 OH2 8437 1.074 11.373 21.424 0.3608 -0.6309 -0.2319 +17682TIP3 H1 8438 1.153 11.406 21.381 -0.6770 1.5546 -0.6367 +17682TIP3 H2 8439 1.005 11.385 21.358 -0.9586 1.1605 1.3468 +17683TIP3 OH2 8440 4.550 4.109 2.205 0.3284 0.3677 -0.4197 +17683TIP3 H1 8441 4.504 4.037 2.162 0.7914 -1.3564 1.7673 +17683TIP3 H2 8442 4.487 4.143 2.269 0.4280 1.3428 -0.8212 +17684TIP3 OH2 8443 4.591 6.582 1.335 0.0807 0.1335 -0.2880 +17684TIP3 H1 8444 4.600 6.595 1.241 0.9295 0.6372 -0.1480 +17684TIP3 H2 8445 4.678 6.553 1.364 -0.2074 -0.1427 0.3211 +17685TIP3 OH2 8446 5.503 6.360 1.989 0.3285 0.1510 -0.0056 +17685TIP3 H1 8447 5.491 6.266 1.989 -0.5352 0.2528 0.1726 +17685TIP3 H2 8448 5.422 6.395 2.027 1.4967 0.8468 2.0118 +17686TIP3 OH2 8449 10.551 4.049 23.042 0.0417 -0.0392 0.1032 +17686TIP3 H1 8450 10.518 3.992 23.111 0.5884 -0.0922 0.3326 +17686TIP3 H2 8451 10.589 3.989 22.978 -1.1239 -0.0354 -0.6194 +17687TIP3 OH2 8452 5.090 4.084 19.049 0.2507 -0.1626 -0.4736 +17687TIP3 H1 8453 5.111 4.171 19.015 -1.0253 -0.0524 -1.0731 +17687TIP3 H2 8454 5.141 4.024 18.995 0.8026 0.1932 -0.3487 +17688TIP3 OH2 8455 11.005 1.416 0.257 -0.1477 0.4314 0.3723 +17688TIP3 H1 8456 10.983 1.362 0.333 -1.3636 -0.0608 -0.3007 +17688TIP3 H2 8457 11.052 1.491 0.294 -1.1771 0.4797 1.6779 +17689TIP3 OH2 8458 2.477 8.543 1.598 0.1057 0.0708 0.1028 +17689TIP3 H1 8459 2.460 8.629 1.637 0.0684 -0.3311 1.0106 +17689TIP3 H2 8460 2.394 8.496 1.609 0.1865 -0.1410 -0.2185 +17690TIP3 OH2 8461 3.956 11.208 14.126 0.3339 0.3509 0.1441 +17690TIP3 H1 8462 3.996 11.251 14.050 -0.4715 0.1419 -0.4040 +17690TIP3 H2 8463 4.029 11.163 14.169 0.3892 -1.9338 -2.1246 +17691TIP3 OH2 8464 5.483 6.839 20.857 0.0922 0.5998 -0.5804 +17691TIP3 H1 8465 5.480 6.900 20.783 1.1970 0.2321 -0.9579 +17691TIP3 H2 8466 5.454 6.890 20.932 -1.5541 0.8385 -1.3420 +17692TIP3 OH2 8467 0.447 4.201 0.950 0.2698 -0.4796 0.0334 +17692TIP3 H1 8468 0.507 4.262 0.908 -1.1099 -0.3160 -1.8142 +17692TIP3 H2 8469 0.405 4.253 1.018 0.6027 0.0309 -0.1412 +17693TIP3 OH2 8470 5.711 7.392 22.202 0.9775 -0.0562 -1.0487 +17693TIP3 H1 8471 5.640 7.357 22.149 -0.6274 -0.7141 1.3694 +17693TIP3 H2 8472 5.778 7.324 22.199 0.1741 -0.8810 -0.8386 +17694TIP3 OH2 8473 7.406 1.223 0.982 0.1490 0.2628 0.1717 +17694TIP3 H1 8474 7.383 1.255 0.895 4.6150 1.3971 -0.8324 +17694TIP3 H2 8475 7.415 1.128 0.971 -0.9026 0.1824 -0.1085 +17695TIP3 OH2 8476 10.416 3.498 19.849 0.2098 -0.1574 -0.2809 +17695TIP3 H1 8477 10.490 3.469 19.901 0.9079 0.9867 -0.6050 +17695TIP3 H2 8478 10.401 3.426 19.786 1.1585 -0.3113 -0.3369 +17696TIP3 OH2 8479 2.774 8.965 3.414 -0.1873 0.1503 0.2548 +17696TIP3 H1 8480 2.746 8.899 3.350 1.6343 -0.0972 -0.3562 +17696TIP3 H2 8481 2.827 8.916 3.477 1.0905 0.9610 -0.1368 +17697TIP3 OH2 8482 5.213 2.758 2.356 -0.2757 0.1452 -0.3462 +17697TIP3 H1 8483 5.198 2.667 2.332 1.4923 -0.4066 0.4490 +17697TIP3 H2 8484 5.297 2.757 2.403 -1.9474 1.5761 3.0802 +17698TIP3 OH2 8485 10.133 3.530 1.277 -0.5659 0.0053 0.7070 +17698TIP3 H1 8486 10.127 3.605 1.218 -0.6316 0.4421 1.2575 +17698TIP3 H2 8487 10.227 3.510 1.280 -0.6037 -0.2884 0.1316 +17699TIP3 OH2 8488 9.765 8.377 8.526 0.0771 0.6187 -0.1215 +17699TIP3 H1 8489 9.842 8.431 8.543 -0.2790 0.7533 1.1369 +17699TIP3 H2 8490 9.707 8.393 8.600 -0.1128 -1.3485 0.2194 +17700TIP3 OH2 8491 5.603 11.082 22.455 0.2735 -0.1672 -0.3162 +17700TIP3 H1 8492 5.514 11.112 22.435 0.3634 0.1129 -0.2992 +17700TIP3 H2 8493 5.605 11.072 22.550 0.6671 1.1444 -0.1706 +17701TIP3 OH2 8494 1.028 4.619 3.757 -0.1717 0.3804 0.6880 +17701TIP3 H1 8495 0.974 4.691 3.724 -1.3684 0.2792 2.3146 +17701TIP3 H2 8496 0.965 4.553 3.785 0.7786 0.1553 2.4062 +17702TIP3 OH2 8497 1.743 6.866 20.704 -0.1282 -0.2495 -0.3022 +17702TIP3 H1 8498 1.823 6.819 20.728 -0.6149 -0.1690 1.6411 +17702TIP3 H2 8499 1.677 6.798 20.692 -0.3978 -0.2039 0.7721 +17703TIP3 OH2 8500 4.683 3.685 7.866 0.0899 0.2702 -0.4621 +17703TIP3 H1 8501 4.666 3.777 7.845 0.1706 0.1350 -1.1444 +17703TIP3 H2 8502 4.745 3.688 7.939 0.6807 0.7679 -0.9661 +17704TIP3 OH2 8503 8.769 3.771 0.134 -0.4848 -0.0784 -0.4625 +17704TIP3 H1 8504 8.787 3.766 0.228 1.1915 -0.2255 -0.7612 +17704TIP3 H2 8505 8.731 3.858 0.122 3.1952 1.7408 -0.1686 +17705TIP3 OH2 8506 5.409 1.373 12.980 0.2522 -0.2758 -0.1076 +17705TIP3 H1 8507 5.313 1.371 12.977 0.1653 1.7658 -0.3977 +17705TIP3 H2 8508 5.433 1.444 12.921 1.8977 -0.1418 0.6705 +17706TIP3 OH2 8509 4.630 3.125 20.425 -0.5855 0.5518 0.2807 +17706TIP3 H1 8510 4.673 3.044 20.398 -1.0667 0.0575 0.9386 +17706TIP3 H2 8511 4.620 3.116 20.520 0.5026 1.9491 0.5578 +17707TIP3 OH2 8512 7.308 3.791 19.600 0.1710 -0.2396 0.3275 +17707TIP3 H1 8513 7.314 3.881 19.631 -0.6598 -0.2826 0.6296 +17707TIP3 H2 8514 7.379 3.783 19.537 -1.2383 1.3890 -1.6127 +17708TIP3 OH2 8515 10.591 2.282 2.538 -0.3157 0.0367 -0.2185 +17708TIP3 H1 8516 10.659 2.313 2.479 -1.7528 -1.1908 -2.6848 +17708TIP3 H2 8517 10.573 2.192 2.509 -1.4122 -0.4617 1.8314 +17709TIP3 OH2 8518 3.455 4.603 19.856 -0.3713 0.1298 -0.0861 +17709TIP3 H1 8519 3.426 4.665 19.789 -0.8861 1.0757 0.9874 +17709TIP3 H2 8520 3.541 4.636 19.884 -0.7303 0.4829 0.6217 +17710TIP3 OH2 8521 0.609 8.540 19.347 -0.1326 -0.1202 -0.1997 +17710TIP3 H1 8522 0.519 8.508 19.349 0.2776 -1.3432 1.9953 +17710TIP3 H2 8523 0.610 8.611 19.411 0.1975 0.7896 -1.1824 +17711TIP3 OH2 8524 7.739 1.063 21.686 -0.6643 -0.2034 -0.0196 +17711TIP3 H1 8525 7.809 1.010 21.648 1.4283 1.2144 1.5687 +17711TIP3 H2 8526 7.785 1.137 21.726 -3.0710 0.6363 1.4060 +17712TIP3 OH2 8527 4.629 9.742 9.258 0.1596 0.8310 0.1829 +17712TIP3 H1 8528 4.579 9.731 9.177 1.5242 1.2494 -0.7368 +17712TIP3 H2 8529 4.562 9.737 9.327 -1.4177 2.7902 -1.0626 +17713TIP3 OH2 8530 9.287 0.467 20.437 -0.3520 -0.1257 -0.2621 +17713TIP3 H1 8531 9.302 0.380 20.473 -0.3892 -0.0854 -0.1508 +17713TIP3 H2 8532 9.295 0.526 20.511 1.9936 0.2143 -0.7056 +17714TIP3 OH2 8533 8.160 10.196 22.563 -0.0787 0.2870 -0.8600 +17714TIP3 H1 8534 8.161 10.142 22.484 -2.4928 0.2337 -0.9258 +17714TIP3 H2 8535 8.201 10.278 22.537 1.7117 -0.7054 -1.3480 +17715TIP3 OH2 8536 1.999 0.541 22.204 0.3009 0.0755 -0.1213 +17715TIP3 H1 8537 2.052 0.464 22.185 0.8513 0.6653 -1.0622 +17715TIP3 H2 8538 2.003 0.551 22.299 -0.6418 -1.6435 0.1363 +17716TIP3 OH2 8539 5.471 11.088 3.288 -0.7365 -0.2678 -0.0142 +17716TIP3 H1 8540 5.379 11.062 3.301 -0.9110 0.7820 1.0037 +17716TIP3 H2 8541 5.521 11.025 3.340 -1.0042 0.0935 0.7020 +17717TIP3 OH2 8542 2.272 3.550 19.282 -0.2235 0.5583 0.5375 +17717TIP3 H1 8543 2.235 3.517 19.200 -0.3592 0.0451 0.8011 +17717TIP3 H2 8544 2.302 3.472 19.328 -1.7442 0.6548 1.7669 +17718TIP3 OH2 8545 6.844 2.692 1.223 -0.3607 -0.1831 0.2391 +17718TIP3 H1 8546 6.799 2.732 1.148 -0.9784 1.0382 1.2272 +17718TIP3 H2 8547 6.781 2.630 1.259 0.0867 -1.0747 -0.4634 +17719TIP3 OH2 8548 6.197 2.320 12.411 -0.0767 -0.5622 0.5191 +17719TIP3 H1 8549 6.226 2.229 12.404 3.1940 0.3080 0.7598 +17719TIP3 H2 8550 6.223 2.360 12.327 -1.0531 0.2667 0.5913 +17720TIP3 OH2 8551 1.870 9.634 10.998 -0.2494 0.1183 0.3839 +17720TIP3 H1 8552 1.944 9.583 11.031 0.4206 0.6760 -0.1941 +17720TIP3 H2 8553 1.894 9.725 11.017 -0.0703 0.4240 -1.1286 +17721TIP3 OH2 8554 5.631 8.478 1.941 -0.3006 -0.2671 0.3807 +17721TIP3 H1 8555 5.698 8.483 2.009 2.7048 1.1239 -2.3922 +17721TIP3 H2 8556 5.647 8.395 1.896 0.2979 0.4985 -0.8930 +17722TIP3 OH2 8557 10.021 3.218 1.529 0.1210 0.0518 0.4287 +17722TIP3 H1 8558 9.988 3.273 1.457 -0.5255 0.1217 0.7765 +17722TIP3 H2 8559 10.062 3.143 1.484 -0.7089 -0.1517 -0.0102 +17723TIP3 OH2 8560 8.555 1.621 22.618 0.3114 -0.4618 -0.1566 +17723TIP3 H1 8561 8.580 1.654 22.705 -0.5942 -1.0092 0.3372 +17723TIP3 H2 8562 8.481 1.563 22.636 -1.2700 1.0390 -1.5264 +17724TIP3 OH2 8563 6.289 2.826 1.257 0.2221 -0.0619 -0.5036 +17724TIP3 H1 8564 6.234 2.759 1.216 1.4303 0.3705 -2.9951 +17724TIP3 H2 8565 6.361 2.776 1.296 -1.1156 -0.5061 1.5972 +17725TIP3 OH2 8566 0.109 5.890 3.457 -0.0922 -0.0394 -0.2974 +17725TIP3 H1 8567 0.108 5.960 3.391 -0.8265 -0.4711 -0.7657 +17725TIP3 H2 8568 0.150 5.816 3.412 -1.5934 -0.6816 -0.6588 +17726TIP3 OH2 8569 4.434 0.493 23.015 -0.1727 0.4946 0.0853 +17726TIP3 H1 8570 4.349 0.473 22.977 -0.5260 -0.6001 1.3646 +17726TIP3 H2 8571 4.448 0.423 23.079 1.5581 0.8263 0.0996 +17727TIP3 OH2 8572 5.221 9.373 15.562 0.3345 0.5003 0.7430 +17727TIP3 H1 8573 5.288 9.329 15.614 1.1906 1.8926 0.8415 +17727TIP3 H2 8574 5.152 9.395 15.625 0.3199 0.1397 0.8573 +17728TIP3 OH2 8575 7.252 5.488 1.678 -0.0820 -0.7933 -0.2464 +17728TIP3 H1 8576 7.174 5.535 1.648 0.1250 -0.0584 0.3218 +17728TIP3 H2 8577 7.224 5.447 1.760 -0.1689 -1.4086 -0.5809 +17729TIP3 OH2 8578 9.143 3.174 10.787 -0.1634 0.9420 -0.1260 +17729TIP3 H1 8579 9.111 3.210 10.870 -0.0579 0.8392 -0.0404 +17729TIP3 H2 8580 9.212 3.235 10.760 0.3433 0.5516 0.2567 +17730TIP3 OH2 8581 11.482 4.238 3.313 -0.2615 1.0437 -0.3388 +17730TIP3 H1 8582 11.432 4.156 3.302 1.7280 -0.3957 0.6991 +17730TIP3 H2 8583 11.423 4.296 3.361 -1.4448 -0.0733 -0.3889 +17731TIP3 OH2 8584 9.423 9.236 0.689 0.2960 0.3120 -0.4784 +17731TIP3 H1 8585 9.455 9.239 0.599 0.2038 1.2431 -0.4867 +17731TIP3 H2 8586 9.387 9.147 0.699 0.7150 0.0547 -1.2087 +17732TIP3 OH2 8587 6.650 3.101 23.489 -0.5045 0.2847 -0.0714 +17732TIP3 H1 8588 6.622 3.035 23.425 -0.5198 -0.7087 0.9365 +17732TIP3 H2 8589 6.662 3.180 23.437 -0.6003 -0.4716 -1.2992 +17733TIP3 OH2 8590 1.140 11.220 0.341 0.1838 0.3805 -0.0673 +17733TIP3 H1 8591 1.073 11.269 0.388 -2.0157 -2.0100 -0.4371 +17733TIP3 H2 8592 1.176 11.160 0.407 0.2867 0.0743 -0.3999 +17734TIP3 OH2 8593 5.785 10.398 21.838 -0.9352 0.4713 -0.5234 +17734TIP3 H1 8594 5.783 10.325 21.900 0.4190 1.1339 0.3657 +17734TIP3 H2 8595 5.777 10.476 21.893 -0.4369 1.0498 -1.2506 +17735TIP3 OH2 8596 3.316 4.275 11.341 -0.3270 -0.7552 -0.2516 +17735TIP3 H1 8597 3.391 4.305 11.290 -0.1390 -0.1509 0.3541 +17735TIP3 H2 8598 3.287 4.195 11.297 -0.4711 -0.0033 -1.5893 +17736TIP3 OH2 8599 7.332 4.559 1.351 0.2802 0.0883 -0.0352 +17736TIP3 H1 8600 7.364 4.578 1.440 0.5731 -0.2745 -0.0586 +17736TIP3 H2 8601 7.360 4.634 1.299 0.4289 0.1329 0.1062 +17737TIP3 OH2 8602 7.777 11.679 0.948 -0.0885 -0.9416 0.4367 +17737TIP3 H1 8603 7.689 11.666 0.914 -0.7093 2.7887 0.1991 +17737TIP3 H2 8604 7.764 11.702 1.040 0.5525 -0.1174 0.3377 +17738TIP3 OH2 8605 2.918 1.045 21.957 0.1371 -0.1075 0.3215 +17738TIP3 H1 8606 2.975 1.122 21.950 0.5345 -0.5411 -1.6170 +17738TIP3 H2 8607 2.902 1.036 22.051 -0.5036 2.7657 0.5839 +17739TIP3 OH2 8608 3.334 11.544 1.884 -0.3909 0.5024 0.1350 +17739TIP3 H1 8609 3.284 11.614 1.926 -1.1957 -0.3883 0.7015 +17739TIP3 H2 8610 3.372 11.495 1.956 -0.2044 0.0898 -0.2401 +17740TIP3 OH2 8611 2.921 0.394 22.310 0.4243 0.0163 0.1536 +17740TIP3 H1 8612 2.977 0.329 22.353 -0.1528 -1.4535 -1.1973 +17740TIP3 H2 8613 2.838 0.389 22.357 0.9089 1.0668 1.1588 +17741TIP3 OH2 8614 6.546 11.263 23.203 -0.5423 -0.3014 0.1421 +17741TIP3 H1 8615 6.452 11.272 23.217 -0.7400 -2.2155 0.2956 +17741TIP3 H2 8616 6.556 11.251 23.109 -0.2845 1.2130 -0.0592 +17742TIP3 OH2 8617 9.256 1.921 20.785 0.5554 -0.0120 0.5535 +17742TIP3 H1 8618 9.323 1.985 20.812 0.6298 -0.6027 1.8929 +17742TIP3 H2 8619 9.173 1.960 20.813 0.7608 -1.4880 3.7799 +17743TIP3 OH2 8620 5.531 10.228 15.650 0.4524 0.3824 -0.3955 +17743TIP3 H1 8621 5.588 10.272 15.713 -1.3668 1.1388 0.8114 +17743TIP3 H2 8622 5.516 10.292 15.582 2.5156 -0.4763 -1.7482 +17744TIP3 OH2 8623 8.842 5.511 22.143 -0.7927 0.0042 -0.9875 +17744TIP3 H1 8624 8.803 5.572 22.206 -1.8108 -1.9822 0.4248 +17744TIP3 H2 8625 8.773 5.495 22.079 -1.2030 -0.9923 -0.3312 +17745TIP3 OH2 8626 0.719 10.086 21.155 -0.6122 -0.3407 0.2715 +17745TIP3 H1 8627 0.810 10.057 21.159 -0.5617 -0.1578 0.4878 +17745TIP3 H2 8628 0.690 10.062 21.067 0.6949 2.6715 -1.1234 +17746TIP3 OH2 8629 0.304 7.684 21.854 0.1488 -0.1509 0.1672 +17746TIP3 H1 8630 0.244 7.620 21.815 0.2025 -0.0597 -0.0705 +17746TIP3 H2 8631 0.284 7.766 21.808 -1.0089 0.3851 1.5533 +17747TIP3 OH2 8632 8.328 9.822 10.329 -0.0368 0.1174 -0.0536 +17747TIP3 H1 8633 8.403 9.783 10.373 -1.1384 -0.5259 1.3466 +17747TIP3 H2 8634 8.281 9.748 10.290 0.7817 0.6476 -2.2063 +17748TIP3 OH2 8635 1.214 3.711 21.416 -0.3479 -0.1843 -0.5099 +17748TIP3 H1 8636 1.231 3.787 21.361 -0.4066 0.5157 0.4184 +17748TIP3 H2 8637 1.226 3.742 21.506 -1.7170 -0.8955 -0.0330 +17749TIP3 OH2 8638 10.941 4.501 18.954 -0.0179 0.5932 -0.0329 +17749TIP3 H1 8639 10.933 4.571 18.889 0.9482 0.0094 -0.8153 +17749TIP3 H2 8640 11.035 4.497 18.973 -0.0685 -0.4357 0.0519 +17750TIP3 OH2 8641 0.531 6.743 19.651 -0.4294 -0.1876 0.2966 +17750TIP3 H1 8642 0.588 6.815 19.678 -0.5942 -0.5426 1.6655 +17750TIP3 H2 8643 0.514 6.694 19.732 -1.2588 -1.0931 -0.3995 +17751TIP3 OH2 8644 10.004 8.450 8.630 -0.1095 -0.9077 0.5697 +17751TIP3 H1 8645 10.043 8.533 8.604 -0.1983 -0.8118 0.7385 +17751TIP3 H2 8646 10.051 8.424 8.709 -3.5330 1.7148 3.8617 +17752TIP3 OH2 8647 0.090 0.431 20.796 0.6673 0.6434 0.4371 +17752TIP3 H1 8648 0.061 0.352 20.752 -0.2340 1.0476 0.2813 +17752TIP3 H2 8649 0.176 0.451 20.757 0.4141 0.3423 -0.2784 +17753TIP3 OH2 8650 9.846 10.985 20.988 -0.0159 0.4965 -0.2228 +17753TIP3 H1 8651 9.793 10.908 20.969 0.2380 0.4767 -0.8817 +17753TIP3 H2 8652 9.937 10.954 20.981 0.0890 0.8794 -0.6221 +17754TIP3 OH2 8653 9.707 0.336 23.268 -0.3364 0.4757 0.3490 +17754TIP3 H1 8654 9.788 0.322 23.315 -1.1257 -0.9370 1.3552 +17754TIP3 H2 8655 9.694 0.431 23.269 0.1358 0.5486 2.1863 +17755TIP3 OH2 8656 8.794 2.998 20.896 -0.2818 -0.3438 0.1294 +17755TIP3 H1 8657 8.800 3.055 20.973 0.5922 0.2120 -0.3318 +17755TIP3 H2 8658 8.810 3.056 20.822 -1.6772 -0.7581 -0.5401 +17756TIP3 OH2 8659 0.729 2.062 13.224 -0.3683 0.1533 0.7295 +17756TIP3 H1 8660 0.818 2.087 13.197 -0.4586 1.0718 1.2481 +17756TIP3 H2 8661 0.674 2.084 13.148 -0.3959 1.2539 1.0508 +17757TIP3 OH2 8662 6.534 3.467 0.751 -0.3665 -0.2277 0.5158 +17757TIP3 H1 8663 6.495 3.553 0.734 0.9088 0.2599 -0.0961 +17757TIP3 H2 8664 6.628 3.485 0.762 -0.0279 -1.5798 0.0440 +17758TIP3 OH2 8665 10.961 8.606 2.453 0.0479 -0.1880 0.1571 +17758TIP3 H1 8666 10.904 8.675 2.486 -0.1907 1.5084 -3.3133 +17758TIP3 H2 8667 11.019 8.650 2.391 0.2612 -2.9663 -1.8420 +17759TIP3 OH2 8668 3.888 6.228 21.450 0.9613 0.0023 0.2769 +17759TIP3 H1 8669 3.921 6.143 21.421 1.4417 0.2550 0.0793 +17759TIP3 H2 8670 3.938 6.292 21.400 0.3060 0.3999 0.1206 +17760TIP3 OH2 8671 9.346 3.205 21.330 0.1360 -0.1056 0.4427 +17760TIP3 H1 8672 9.315 3.144 21.263 0.3599 0.6303 -0.3594 +17760TIP3 H2 8673 9.266 3.240 21.369 -0.1050 1.4222 -1.2838 +17761TIP3 OH2 8674 8.071 7.524 11.957 -0.5851 -0.6460 -0.3406 +17761TIP3 H1 8675 8.025 7.535 12.040 -0.3295 1.9552 -0.4691 +17761TIP3 H2 8676 8.161 7.552 11.975 0.3326 -3.0399 -0.7797 +17762TIP3 OH2 8677 7.872 5.857 23.522 0.2813 -0.1561 -0.4958 +17762TIP3 H1 8678 7.890 5.824 23.610 1.5938 -1.3112 -1.1551 +17762TIP3 H2 8679 7.777 5.852 23.513 0.2070 -0.9429 0.5210 +17763TIP3 OH2 8680 8.788 4.993 9.887 -0.5593 0.1964 -0.7054 +17763TIP3 H1 8681 8.776 4.903 9.859 0.3574 -0.0826 -0.2310 +17763TIP3 H2 8682 8.700 5.024 9.908 -0.7915 -0.8254 -0.1490 +17764TIP3 OH2 8683 1.554 1.227 19.574 0.0481 0.0423 -0.1308 +17764TIP3 H1 8684 1.503 1.276 19.639 -0.6306 -1.2368 0.3362 +17764TIP3 H2 8685 1.555 1.284 19.497 -2.7107 -0.1225 -0.4077 +17765TIP3 OH2 8686 7.941 9.942 21.333 -0.2942 -0.0109 0.3107 +17765TIP3 H1 8687 7.878 9.948 21.405 -0.7733 1.0531 -0.1794 +17765TIP3 H2 8688 7.912 9.868 21.281 -0.2541 -0.4588 0.9106 +17766TIP3 OH2 8689 6.768 0.298 22.821 -0.2717 -0.1202 0.0843 +17766TIP3 H1 8690 6.833 0.253 22.766 1.9462 1.8616 0.8916 +17766TIP3 H2 8691 6.702 0.329 22.760 0.9023 -0.0202 -1.1873 +17767TIP3 OH2 8692 2.093 2.188 12.955 -0.3843 0.2408 -0.4335 +17767TIP3 H1 8693 2.097 2.129 13.031 -1.0368 1.1306 0.3156 +17767TIP3 H2 8694 2.175 2.237 12.958 -0.2260 -0.0162 -0.5489 +17768TIP3 OH2 8695 11.354 0.094 13.812 -0.0077 0.4776 -0.5355 +17768TIP3 H1 8696 11.372 0.186 13.831 -3.0281 1.3766 -1.4342 +17768TIP3 H2 8697 11.435 0.061 13.773 1.1314 2.7729 -0.2522 +17769TIP3 OH2 8698 9.203 7.660 2.822 0.1454 0.4091 0.4841 +17769TIP3 H1 8699 9.127 7.650 2.765 0.1176 3.0088 -0.0867 +17769TIP3 H2 8700 9.192 7.595 2.891 -1.7297 -0.3590 -0.4947 +17770TIP3 OH2 8701 8.998 7.656 3.107 0.1915 -0.3715 0.4483 +17770TIP3 H1 8702 9.034 7.584 3.158 -1.1575 -0.0629 1.9334 +17770TIP3 H2 8703 8.951 7.614 3.035 0.1045 -0.9480 0.8340 +17771TIP3 OH2 8704 9.893 9.605 15.496 -0.4548 -0.3075 -0.0915 +17771TIP3 H1 8705 9.915 9.675 15.435 -1.2131 -0.6242 -0.7473 +17771TIP3 H2 8706 9.974 9.555 15.506 -0.6270 -0.9516 -1.7785 +17772TIP3 OH2 8707 2.744 10.061 3.810 0.0218 -0.0918 0.9373 +17772TIP3 H1 8708 2.825 10.067 3.861 -1.4457 1.6117 3.2775 +17772TIP3 H2 8709 2.674 10.074 3.874 -2.0438 0.4517 -1.2789 +17773TIP3 OH2 8710 0.138 11.344 2.760 0.1593 0.5239 -0.0315 +17773TIP3 H1 8711 0.224 11.370 2.727 0.0477 0.9007 -0.0205 +17773TIP3 H2 8712 0.125 11.396 2.839 0.0129 0.3103 0.0875 +17774TIP3 OH2 8713 9.208 3.876 22.264 -0.2263 -0.3450 0.1695 +17774TIP3 H1 8714 9.148 3.937 22.307 -2.0125 -0.5713 -1.8225 +17774TIP3 H2 8715 9.253 3.928 22.198 0.7007 -0.5037 0.6623 +17775TIP3 OH2 8716 5.287 9.217 20.482 0.5792 -0.2917 0.0276 +17775TIP3 H1 8717 5.252 9.166 20.555 -0.8320 -0.5439 -0.7968 +17775TIP3 H2 8718 5.219 9.281 20.463 1.8727 1.2305 0.3409 +17776TIP3 OH2 8719 10.957 5.098 12.921 -1.0054 -0.0414 0.9702 +17776TIP3 H1 8720 10.985 5.008 12.904 0.0220 0.5453 -0.6883 +17776TIP3 H2 8721 10.863 5.098 12.903 -0.7408 -0.4703 -0.6021 +17777TIP3 OH2 8722 6.857 6.210 20.356 0.7509 0.8984 0.2335 +17777TIP3 H1 8723 6.820 6.289 20.396 0.6057 0.5523 0.7971 +17777TIP3 H2 8724 6.838 6.140 20.419 -0.8000 0.0462 -1.1110 +17778TIP3 OH2 8725 1.406 0.505 21.696 0.0333 -0.1142 0.1783 +17778TIP3 H1 8726 1.374 0.443 21.631 0.0746 0.0686 -0.0162 +17778TIP3 H2 8727 1.329 0.528 21.748 -0.6084 1.8823 -1.5554 +17779TIP3 OH2 8728 4.021 8.990 11.470 -0.2885 -0.5294 -0.3299 +17779TIP3 H1 8729 3.975 8.908 11.452 1.1795 -1.5342 0.2209 +17779TIP3 H2 8730 4.083 8.967 11.540 1.7690 0.4219 -1.7284 +17780TIP3 OH2 8731 1.937 4.859 9.263 -0.2215 0.3231 -0.1173 +17780TIP3 H1 8732 1.928 4.934 9.321 -1.4888 -0.8416 1.2676 +17780TIP3 H2 8733 1.859 4.806 9.279 1.1293 -1.8428 -0.2159 +17781TIP3 OH2 8734 10.952 5.500 22.675 -0.4351 0.1550 -0.1213 +17781TIP3 H1 8735 10.925 5.589 22.651 -1.3134 -0.2243 -0.5970 +17781TIP3 H2 8736 10.885 5.444 22.635 -0.7166 -0.6328 1.4053 +17782TIP3 OH2 8737 0.940 3.096 1.669 0.4149 0.2800 -0.0720 +17782TIP3 H1 8738 0.979 3.027 1.615 -0.6244 -1.0690 0.8262 +17782TIP3 H2 8739 0.898 3.049 1.741 -0.3037 1.8725 0.6004 +17783TIP3 OH2 8740 2.060 11.669 0.525 -0.5539 -0.1832 0.2353 +17783TIP3 H1 8741 2.078 11.579 0.497 2.8434 0.3995 0.0478 +17783TIP3 H2 8742 2.030 11.661 0.615 -0.3926 -1.5374 0.1812 +17784TIP3 OH2 8743 3.312 10.213 21.380 -0.0747 0.2488 -0.5668 +17784TIP3 H1 8744 3.318 10.288 21.439 -1.8491 -0.1403 0.1846 +17784TIP3 H2 8745 3.335 10.138 21.434 0.4930 0.1148 -0.9864 +17785TIP3 OH2 8746 0.219 0.331 2.603 -0.1827 0.1483 0.4630 +17785TIP3 H1 8747 0.260 0.313 2.688 -0.2536 -0.8633 0.3049 +17785TIP3 H2 8748 0.130 0.358 2.625 -0.4229 -0.7921 0.7011 +17786TIP3 OH2 8749 3.927 11.611 7.606 0.2984 0.2299 0.2193 +17786TIP3 H1 8750 3.850 11.667 7.597 0.8316 0.8955 -0.3548 +17786TIP3 H2 8751 3.903 11.529 7.562 -0.1840 0.3222 0.3089 +17787TIP3 OH2 8752 1.900 10.120 2.437 0.8343 0.3190 -0.3061 +17787TIP3 H1 8753 1.897 10.025 2.452 -1.0110 0.4685 0.5304 +17787TIP3 H2 8754 1.880 10.158 2.522 0.8762 1.4585 -0.7900 +17788TIP3 OH2 8755 7.636 9.625 8.263 0.4840 0.1563 0.2940 +17788TIP3 H1 8756 7.689 9.597 8.188 -0.0452 -2.0959 0.6720 +17788TIP3 H2 8757 7.580 9.694 8.228 1.4554 0.3915 -0.9080 +17789TIP3 OH2 8758 11.497 11.380 21.645 0.1669 -0.0058 0.3573 +17789TIP3 H1 8759 11.407 11.365 21.674 -0.6725 -1.0699 -2.4481 +17789TIP3 H2 8760 11.493 11.460 21.593 0.1404 -1.4818 -2.0751 +17790TIP3 OH2 8761 1.097 7.199 8.657 0.4899 0.6734 0.1890 +17790TIP3 H1 8762 1.052 7.265 8.710 -3.6765 -0.0009 -2.0120 +17790TIP3 H2 8763 1.060 7.116 8.686 1.1737 -0.0692 -0.9699 +17791TIP3 OH2 8764 2.914 6.107 22.053 0.3502 0.3595 0.1494 +17791TIP3 H1 8765 2.986 6.170 22.052 -0.5634 1.4520 0.7400 +17791TIP3 H2 8766 2.955 6.024 22.076 1.1449 1.3588 2.6476 +17792TIP3 OH2 8767 4.176 5.448 0.403 0.1628 0.0962 0.1516 +17792TIP3 H1 8768 4.177 5.500 0.322 -0.7106 1.1988 0.8227 +17792TIP3 H2 8769 4.229 5.498 0.464 2.9640 -1.9542 -0.3828 +17793TIP3 OH2 8770 4.459 1.661 1.950 0.2967 0.3248 -0.7163 +17793TIP3 H1 8771 4.511 1.611 2.013 -0.6787 0.4200 0.1994 +17793TIP3 H2 8772 4.521 1.721 1.910 0.7461 1.1430 1.0678 +17794TIP3 OH2 8773 9.333 7.732 9.963 0.2031 0.1219 0.0937 +17794TIP3 H1 8774 9.405 7.674 9.985 0.7149 0.8794 0.4686 +17794TIP3 H2 8775 9.361 7.777 9.884 0.6905 1.3029 0.9107 +17795TIP3 OH2 8776 0.565 10.551 3.697 -0.4131 0.1159 -0.2467 +17795TIP3 H1 8777 0.647 10.545 3.648 0.6155 -2.5522 1.6172 +17795TIP3 H2 8778 0.497 10.538 3.631 0.7170 0.5344 -1.5469 +17796TIP3 OH2 8779 1.044 1.658 7.910 -0.7047 0.5498 0.0930 +17796TIP3 H1 8780 1.046 1.563 7.920 -1.1648 0.6276 0.9768 +17796TIP3 H2 8781 1.069 1.673 7.819 0.5082 -0.3564 0.2472 +17797TIP3 OH2 8782 8.061 5.312 3.592 0.3974 -0.3673 -0.2959 +17797TIP3 H1 8783 7.973 5.326 3.627 0.4666 -0.2194 -0.1787 +17797TIP3 H2 8784 8.080 5.220 3.609 -0.5823 -0.9744 -2.2440 +17798TIP3 OH2 8785 2.919 1.976 11.969 -0.3701 -0.2312 0.6089 +17798TIP3 H1 8786 2.996 2.033 11.956 0.7644 -1.7150 0.5684 +17798TIP3 H2 8787 2.921 1.954 12.062 -0.2151 -0.9873 0.4333 +17799TIP3 OH2 8788 6.457 1.762 20.795 -0.4781 -0.0512 0.4506 +17799TIP3 H1 8789 6.533 1.807 20.759 -0.4162 0.8166 1.5995 +17799TIP3 H2 8790 6.491 1.712 20.869 -0.6156 -1.7276 -0.5673 +17800TIP3 OH2 8791 1.675 5.112 2.856 0.6457 0.2859 -0.5441 +17800TIP3 H1 8792 1.670 5.110 2.760 -1.0801 -2.1518 -0.4850 +17800TIP3 H2 8793 1.587 5.139 2.884 1.1377 0.9835 0.3676 +17801TIP3 OH2 8794 11.360 8.159 1.252 -0.6067 0.3443 0.2717 +17801TIP3 H1 8795 11.333 8.241 1.294 -2.7257 0.0161 -0.3185 +17801TIP3 H2 8796 11.341 8.092 1.318 1.9955 0.3248 1.1191 +17802TIP3 OH2 8797 6.196 6.084 21.354 -0.6359 -0.7765 0.9888 +17802TIP3 H1 8798 6.178 6.168 21.312 -0.2371 -1.9475 -1.8097 +17802TIP3 H2 8799 6.210 6.105 21.446 1.1119 2.4592 0.1501 +17803TIP3 OH2 8800 10.004 10.113 3.757 -0.1834 -0.3434 0.3453 +17803TIP3 H1 8801 10.052 10.104 3.675 -0.1135 -1.2992 0.4781 +17803TIP3 H2 8802 9.993 10.207 3.768 0.5308 -0.1673 -0.3413 +17804TIP3 OH2 8803 9.594 3.645 3.410 0.7701 -0.3073 0.0758 +17804TIP3 H1 8804 9.517 3.630 3.354 1.5036 0.6790 -1.2600 +17804TIP3 H2 8805 9.562 3.707 3.476 0.9762 2.2580 -2.0353 +17805TIP3 OH2 8806 6.089 2.208 1.121 -0.0002 0.4113 0.0233 +17805TIP3 H1 8807 6.118 2.193 1.211 -1.2365 -1.6956 0.1379 +17805TIP3 H2 8808 6.158 2.169 1.067 0.2995 0.8568 0.0797 +17806TIP3 OH2 8809 1.153 4.320 20.655 0.2193 -0.0578 0.4821 +17806TIP3 H1 8810 1.242 4.289 20.670 0.9789 2.1433 0.9052 +17806TIP3 H2 8811 1.148 4.333 20.560 0.8022 1.0426 0.5955 +17807TIP3 OH2 8812 3.409 11.342 2.061 0.0833 -0.3468 -0.3554 +17807TIP3 H1 8813 3.394 11.265 2.006 0.8963 -0.7981 0.0222 +17807TIP3 H2 8814 3.348 11.333 2.134 0.5810 -0.9679 -0.0005 +17808TIP3 OH2 8815 9.763 2.447 2.605 0.1173 0.3117 0.3950 +17808TIP3 H1 8816 9.845 2.473 2.646 1.6819 -0.5680 -1.9474 +17808TIP3 H2 8817 9.715 2.529 2.593 0.7075 0.8634 1.6156 +17809TIP3 OH2 8818 6.227 5.476 1.327 0.2818 0.0110 -0.1696 +17809TIP3 H1 8819 6.160 5.411 1.348 0.5037 -0.0362 0.4099 +17809TIP3 H2 8820 6.191 5.524 1.252 -1.6848 1.8370 1.8122 +17810TIP3 OH2 8821 3.994 9.498 22.296 0.1304 -0.9008 0.0565 +17810TIP3 H1 8822 3.912 9.449 22.298 -0.1600 -0.4601 -0.7157 +17810TIP3 H2 8823 3.981 9.564 22.229 0.3546 0.5441 1.3867 +17811TIP3 OH2 8824 4.962 4.916 22.451 0.4372 -0.2842 0.2735 +17811TIP3 H1 8825 4.920 4.853 22.392 -0.9248 0.4269 0.4498 +17811TIP3 H2 8826 5.044 4.938 22.407 0.0633 -0.7623 -0.7111 +17812TIP3 OH2 8827 4.997 8.966 15.722 -0.4926 -0.0879 0.6067 +17812TIP3 H1 8828 5.085 8.969 15.683 -0.4182 -0.5584 0.7394 +17812TIP3 H2 8829 5.008 9.001 15.810 -0.5881 0.6048 0.3537 +17813TIP3 OH2 8830 6.688 6.938 10.041 0.0173 0.1496 -0.0188 +17813TIP3 H1 8831 6.748 7.013 10.030 1.5451 -1.0157 -0.0144 +17813TIP3 H2 8832 6.613 6.974 10.088 0.6582 1.7043 -0.1090 +17814TIP3 OH2 8833 1.907 8.875 0.687 -0.0714 -0.0654 -0.0251 +17814TIP3 H1 8834 1.857 8.913 0.760 3.0917 1.4454 1.5852 +17814TIP3 H2 8835 1.901 8.781 0.700 -1.6089 0.1039 0.6986 +17815TIP3 OH2 8836 6.355 3.221 0.337 -0.1208 -0.1377 -0.3505 +17815TIP3 H1 8837 6.430 3.274 0.309 -0.3167 0.0095 -0.6092 +17815TIP3 H2 8838 6.367 3.137 0.293 0.7361 -0.6818 0.8718 +17816TIP3 OH2 8839 5.260 7.900 1.014 1.1298 0.0450 -0.0330 +17816TIP3 H1 8840 5.172 7.921 1.044 2.2193 0.7397 3.0800 +17816TIP3 H2 8841 5.286 7.973 0.958 0.2333 0.4954 0.1426 +17817TIP3 OH2 8842 9.064 11.162 0.826 0.1041 -0.0003 0.6488 +17817TIP3 H1 8843 9.153 11.153 0.859 0.4095 0.6564 0.0440 +17817TIP3 H2 8844 9.047 11.081 0.779 1.8329 1.2918 -2.5207 +17818TIP3 OH2 8845 4.421 11.425 22.284 -0.0275 -0.0927 0.2374 +17818TIP3 H1 8846 4.399 11.422 22.377 1.6745 1.6106 0.7516 +17818TIP3 H2 8847 4.480 11.500 22.275 -0.4938 0.0650 -2.3057 +17819TIP3 OH2 8848 7.564 1.740 1.940 -0.0542 -0.1348 0.5443 +17819TIP3 H1 8849 7.594 1.831 1.932 0.5274 -0.3305 0.4089 +17819TIP3 H2 8850 7.617 1.704 2.011 0.3290 -0.6095 0.0274 +17820TIP3 OH2 8851 9.784 7.779 20.626 -0.1473 0.1343 -0.3019 +17820TIP3 H1 8852 9.694 7.796 20.655 -0.4942 0.7843 -1.6851 +17820TIP3 H2 8853 9.810 7.858 20.580 1.0858 -0.1246 -0.0863 +17821TIP3 OH2 8854 11.255 7.414 22.726 -0.4401 -0.4468 0.0003 +17821TIP3 H1 8855 11.349 7.426 22.726 -0.2039 -1.8802 1.3614 +17821TIP3 H2 8856 11.242 7.326 22.763 -2.3447 0.2206 1.0744 +17822TIP3 OH2 8857 2.613 11.100 22.145 0.2400 0.3261 0.2476 +17822TIP3 H1 8858 2.681 11.139 22.201 -0.7610 -0.4221 2.0519 +17822TIP3 H2 8859 2.558 11.174 22.119 1.2671 0.8263 -0.6307 +17823TIP3 OH2 8860 11.219 7.113 13.749 0.4898 -0.6670 0.2023 +17823TIP3 H1 8861 11.306 7.119 13.789 0.6735 -2.1943 0.0866 +17823TIP3 H2 8862 11.221 7.031 13.700 -0.7651 -0.3296 -0.4488 +17824TIP3 OH2 8863 7.870 8.708 10.400 -0.2538 -0.2935 0.0459 +17824TIP3 H1 8864 7.878 8.778 10.465 0.1230 1.0814 -1.4287 +17824TIP3 H2 8865 7.776 8.696 10.390 -0.3299 -1.0349 1.3269 +17825TIP3 OH2 8866 8.190 2.982 1.154 -0.2312 0.5920 0.3026 +17825TIP3 H1 8867 8.283 2.990 1.174 0.4670 -0.5412 -2.1879 +17825TIP3 H2 8868 8.178 2.890 1.130 -1.2615 1.3945 -2.5983 +17826TIP3 OH2 8869 1.441 2.746 20.181 -0.9477 -0.0911 -0.0233 +17826TIP3 H1 8870 1.446 2.662 20.227 -0.7202 -0.8728 -1.4175 +17826TIP3 H2 8871 1.532 2.767 20.160 -0.9978 0.5502 0.3614 +17827TIP3 OH2 8872 1.196 8.096 21.334 -0.0977 -0.1600 -0.3596 +17827TIP3 H1 8873 1.100 8.092 21.327 -0.3209 2.5625 0.2528 +17827TIP3 H2 8874 1.223 8.154 21.263 0.8332 0.9605 0.8571 +17828TIP3 OH2 8875 1.443 2.934 4.421 -0.0239 -0.5273 -0.5492 +17828TIP3 H1 8876 1.370 2.942 4.360 -0.7015 1.4428 0.4304 +17828TIP3 H2 8877 1.442 2.842 4.448 -2.0427 -0.5899 -0.6991 +17829TIP3 OH2 8878 6.495 6.599 9.115 0.2897 0.4162 0.5114 +17829TIP3 H1 8879 6.436 6.673 9.122 2.1823 2.0364 0.1000 +17829TIP3 H2 8880 6.483 6.550 9.197 -0.2760 1.7204 1.2280 +17830TIP3 OH2 8881 6.232 5.587 3.017 0.0035 0.1517 0.0750 +17830TIP3 H1 8882 6.313 5.559 2.975 -0.9753 1.0693 -2.6314 +17830TIP3 H2 8883 6.175 5.510 3.014 -0.8134 0.7471 -2.4649 +17831TIP3 OH2 8884 9.591 1.222 21.857 -0.3086 -1.2512 0.1731 +17831TIP3 H1 8885 9.618 1.154 21.919 -0.6448 -1.3199 0.2488 +17831TIP3 H2 8886 9.503 1.247 21.886 0.8718 1.3243 1.9572 +17832TIP3 OH2 8887 0.842 3.311 1.535 -0.4467 0.2168 -0.1134 +17832TIP3 H1 8888 0.900 3.386 1.551 0.6169 -0.6969 0.5482 +17832TIP3 H2 8889 0.879 3.241 1.589 -0.7914 -1.0905 -1.4945 +17833TIP3 OH2 8890 8.440 11.068 1.995 0.5893 -0.4532 -0.0729 +17833TIP3 H1 8891 8.357 11.059 1.949 0.6177 -1.3959 0.0497 +17833TIP3 H2 8892 8.416 11.079 2.087 0.6147 -1.6907 0.0950 +17834TIP3 OH2 8893 4.851 8.080 0.386 0.0340 -0.2976 0.2428 +17834TIP3 H1 8894 4.758 8.087 0.367 0.0788 -0.5538 -0.0662 +17834TIP3 H2 8895 4.884 8.169 0.378 -0.3403 -0.0587 1.1892 +17835TIP3 OH2 8896 5.754 0.460 2.760 0.1262 -0.6433 -0.1808 +17835TIP3 H1 8897 5.762 0.537 2.703 -1.2619 0.8453 1.4956 +17835TIP3 H2 8898 5.822 0.472 2.826 -1.4323 0.3544 1.3250 +17836TIP3 OH2 8899 8.276 2.155 2.048 0.1491 0.4206 0.1029 +17836TIP3 H1 8900 8.200 2.176 1.993 0.1508 1.1930 0.3822 +17836TIP3 H2 8901 8.342 2.219 2.023 1.1108 -0.9053 -0.8977 +17837TIP3 OH2 8902 4.495 1.801 1.066 -0.4279 0.5713 0.6280 +17837TIP3 H1 8903 4.497 1.896 1.062 -1.2004 0.5638 -0.6843 +17837TIP3 H2 8904 4.425 1.781 1.128 -2.7177 0.9336 -1.6517 +17838TIP3 OH2 8905 0.201 2.179 22.787 0.4198 -0.1164 -0.3573 +17838TIP3 H1 8906 0.295 2.163 22.799 0.3037 -0.1862 0.5179 +17838TIP3 H2 8907 0.182 2.255 22.843 -0.2136 -0.6622 0.1886 +17839TIP3 OH2 8908 2.412 9.925 8.077 -0.2757 -0.3636 0.0352 +17839TIP3 H1 8909 2.472 9.986 8.120 0.4012 -0.5917 -0.5613 +17839TIP3 H2 8910 2.326 9.946 8.114 -0.2131 1.5691 -0.8278 +17840TIP3 OH2 8911 9.638 5.057 4.001 -0.2319 -0.3110 0.3809 +17840TIP3 H1 8912 9.701 5.034 3.932 1.4650 -0.1387 1.8024 +17840TIP3 H2 8913 9.610 4.972 4.037 0.2143 -0.3553 0.6258 +17841TIP3 OH2 8914 11.094 4.234 22.807 0.2855 0.5924 0.0571 +17841TIP3 H1 8915 11.138 4.268 22.885 0.8590 0.9580 -0.4194 +17841TIP3 H2 8916 11.005 4.269 22.812 0.2354 0.4061 0.6699 +17842TIP3 OH2 8917 0.510 6.043 21.844 -0.4226 0.3080 0.2061 +17842TIP3 H1 8918 0.574 6.112 21.831 0.0342 -0.1395 0.0625 +17842TIP3 H2 8919 0.559 5.962 21.834 -1.2306 -0.0623 -1.0945 +17843TIP3 OH2 8920 2.406 0.746 2.081 0.0553 0.1663 -0.0895 +17843TIP3 H1 8921 2.317 0.764 2.052 0.2363 -0.6386 -1.2100 +17843TIP3 H2 8922 2.398 0.729 2.175 -1.1375 -0.9366 -0.3649 +17844TIP3 OH2 8923 9.261 10.792 22.416 0.4087 -0.5447 0.5833 +17844TIP3 H1 8924 9.195 10.780 22.485 -2.4473 0.3182 -1.7653 +17844TIP3 H2 8925 9.263 10.709 22.369 -0.1990 -0.0964 -0.2679 +17845TIP3 OH2 8926 9.330 0.047 22.051 -0.4348 0.0244 -0.1670 +17845TIP3 H1 8927 9.313 -0.015 22.122 1.9580 -0.4346 0.0955 +17845TIP3 H2 8928 9.265 0.116 22.063 -2.1886 -1.6453 0.4560 +17846TIP3 OH2 8929 10.772 4.452 0.068 -0.3904 0.0710 -0.0297 +17846TIP3 H1 8930 10.734 4.528 0.112 -0.0398 -0.1372 0.6548 +17846TIP3 H2 8931 10.699 4.413 0.020 -1.2442 -0.7078 1.7971 +17847TIP3 OH2 8932 2.354 4.160 0.739 -0.3383 0.4377 -0.3500 +17847TIP3 H1 8933 2.350 4.083 0.681 -0.9024 0.9424 -1.0066 +17847TIP3 H2 8934 2.277 4.150 0.796 0.3616 -0.1931 0.5032 +17848TIP3 OH2 8935 0.502 7.435 21.791 -0.6974 -0.8797 -0.3248 +17848TIP3 H1 8936 0.436 7.481 21.740 -0.9309 0.6114 1.2377 +17848TIP3 H2 8937 0.568 7.409 21.726 -0.9612 0.9547 -1.4026 +17849TIP3 OH2 8938 8.935 1.641 0.246 -0.2431 0.1167 0.5993 +17849TIP3 H1 8939 8.954 1.732 0.225 -2.2116 0.8677 1.7724 +17849TIP3 H2 8940 9.020 1.602 0.264 0.6745 1.6022 -0.3417 +17850TIP3 OH2 8941 5.724 6.014 20.220 -0.3880 0.0267 0.2210 +17850TIP3 H1 8942 5.742 6.101 20.184 -1.4937 0.0958 -0.2019 +17850TIP3 H2 8943 5.746 5.954 20.149 -3.2663 0.1980 -0.9802 +17851TIP3 OH2 8944 10.851 3.427 23.077 0.3075 0.0595 0.3745 +17851TIP3 H1 8945 10.824 3.347 23.031 2.1620 -0.1619 -0.4380 +17851TIP3 H2 8946 10.833 3.497 23.015 0.1889 0.0769 0.4294 +17852TIP3 OH2 8947 3.243 3.895 20.843 -0.4041 -0.0118 0.4377 +17852TIP3 H1 8948 3.157 3.911 20.803 0.7884 2.9161 -1.2631 +17852TIP3 H2 8949 3.299 3.870 20.770 0.4224 -1.0388 1.3938 +17853TIP3 OH2 8950 4.344 0.196 1.060 -0.0045 -0.2023 -0.7241 +17853TIP3 H1 8951 4.278 0.136 1.096 -1.2606 0.1807 -2.2550 +17853TIP3 H2 8952 4.310 0.283 1.080 1.1197 0.0368 0.2766 +17854TIP3 OH2 8953 3.249 1.412 3.476 0.2209 -0.3905 0.4793 +17854TIP3 H1 8954 3.242 1.474 3.403 2.0348 -0.6925 0.0159 +17854TIP3 H2 8955 3.278 1.465 3.550 4.0702 -0.8892 -0.4565 +17855TIP3 OH2 8956 6.701 6.465 0.940 -0.3512 0.1922 0.0058 +17855TIP3 H1 8957 6.769 6.437 0.878 0.6021 0.2848 0.9903 +17855TIP3 H2 8958 6.728 6.430 1.024 -0.6331 1.6559 0.7477 +17856TIP3 OH2 8959 8.056 11.626 22.766 0.1042 -0.3366 0.1233 +17856TIP3 H1 8960 8.116 11.582 22.706 0.4789 0.9571 -0.4756 +17856TIP3 H2 8961 7.980 11.649 22.712 0.4041 0.7497 0.1407 +17857TIP3 OH2 8962 5.749 8.960 0.076 0.4106 0.8095 -0.3920 +17857TIP3 H1 8963 5.717 8.878 0.114 -1.0382 1.6079 0.1816 +17857TIP3 H2 8964 5.824 8.983 0.131 1.6550 -0.7363 -1.3361 +17858TIP3 OH2 8965 8.298 8.537 0.075 0.0633 0.1246 -0.3246 +17858TIP3 H1 8966 8.363 8.483 0.030 -0.5488 -0.1489 -0.8820 +17858TIP3 H2 8967 8.338 8.554 0.161 0.6181 -0.5266 -0.4413 +17859TIP3 OH2 8968 0.448 3.432 20.573 0.3960 0.4609 -0.1102 +17859TIP3 H1 8969 0.436 3.418 20.667 1.8255 -0.8284 -0.0936 +17859TIP3 H2 8970 0.517 3.497 20.567 1.7064 -0.8943 -0.2428 +17860TIP3 OH2 8971 1.004 6.358 7.977 0.1958 0.3185 0.1780 +17860TIP3 H1 8972 0.937 6.359 7.908 1.2794 -1.6554 -0.9877 +17860TIP3 H2 8973 0.969 6.300 8.044 0.9411 -1.2139 -0.7135 +17861TIP3 OH2 8974 10.686 1.571 20.975 -0.2952 -0.6127 0.1409 +17861TIP3 H1 8975 10.636 1.492 20.952 -1.0762 0.1287 -0.7965 +17861TIP3 H2 8976 10.619 1.637 20.991 0.3441 -0.2658 1.4472 +17862TIP3 OH2 8977 2.195 9.290 21.752 -0.0324 -0.0319 -0.1112 +17862TIP3 H1 8978 2.179 9.380 21.726 0.6118 0.3992 0.9609 +17862TIP3 H2 8979 2.142 9.238 21.691 -0.3088 1.0524 -0.8150 +17863TIP3 OH2 8980 3.248 3.073 22.823 -0.5669 0.5014 -0.6102 +17863TIP3 H1 8981 3.202 3.102 22.901 -1.2169 -1.5718 -0.1593 +17863TIP3 H2 8982 3.336 3.110 22.831 -0.9517 1.2014 0.5364 +17864TIP3 OH2 8983 4.446 10.877 21.140 0.2763 -0.1554 -0.0554 +17864TIP3 H1 8984 4.531 10.862 21.100 -0.6619 -1.5572 -1.6608 +17864TIP3 H2 8985 4.458 10.855 21.232 1.7432 0.1298 -0.1636 +17865TIP3 OH2 8986 5.710 7.280 13.600 -0.3558 0.6337 -0.6358 +17865TIP3 H1 8987 5.723 7.189 13.627 -2.7508 0.3523 -0.1924 +17865TIP3 H2 8988 5.742 7.332 13.674 1.5252 0.2340 -1.1067 +17866TIP3 OH2 8989 7.793 7.709 22.274 0.2421 0.2791 0.7441 +17866TIP3 H1 8990 7.828 7.780 22.328 -0.6014 0.4913 1.0246 +17866TIP3 H2 8991 7.839 7.631 22.305 -0.2055 0.3999 1.7596 +17867TIP3 OH2 8992 0.915 8.912 13.325 -0.1147 0.5184 -0.0008 +17867TIP3 H1 8993 0.942 8.822 13.344 0.2669 0.8713 1.2098 +17867TIP3 H2 8994 0.941 8.926 13.234 -0.4937 -0.7027 -0.3048 +17868TIP3 OH2 8995 4.808 4.501 0.637 0.3496 0.3090 -0.3069 +17868TIP3 H1 8996 4.853 4.508 0.553 1.4743 2.2322 0.4181 +17868TIP3 H2 8997 4.864 4.547 0.699 -1.5249 0.8299 1.0842 +17869TIP3 OH2 8998 11.444 1.974 0.380 -0.2824 -0.1895 0.8345 +17869TIP3 H1 8999 11.387 1.927 0.319 0.0364 -0.2681 0.5933 +17869TIP3 H2 9000 11.451 2.062 0.343 1.6335 -0.8078 -0.4505 +17870TIP3 OH2 9001 9.248 0.990 2.709 -0.0630 0.0410 -0.5642 +17870TIP3 H1 9002 9.180 0.924 2.698 1.1782 -1.3928 0.0668 +17870TIP3 H2 9003 9.214 1.049 2.776 -0.1835 -1.3909 0.6718 +17871TIP3 OH2 9004 0.829 7.855 10.349 0.1237 0.0631 0.5517 +17871TIP3 H1 9005 0.768 7.821 10.284 1.4218 1.3088 -1.3953 +17871TIP3 H2 9006 0.843 7.781 10.409 -1.3636 -1.0093 -0.3508 +17872TIP3 OH2 9007 3.584 5.209 22.631 0.2245 -0.3998 0.2468 +17872TIP3 H1 9008 3.617 5.279 22.687 0.4865 -2.1642 2.4508 +17872TIP3 H2 9009 3.663 5.161 22.605 -0.1106 -1.2157 0.7047 +17873TIP3 OH2 9010 8.160 5.650 2.721 -0.2283 -0.3512 0.3775 +17873TIP3 H1 9011 8.120 5.565 2.704 0.9066 -0.4252 -2.4275 +17873TIP3 H2 9012 8.086 5.712 2.717 -0.8793 -1.0335 1.2962 +17874TIP3 OH2 9013 0.043 1.723 22.253 0.3991 0.0581 -0.4299 +17874TIP3 H1 9014 0.033 1.818 22.259 -0.7157 -0.0126 -0.9839 +17874TIP3 H2 9015 -0.046 1.689 22.252 0.7959 -1.0300 0.1625 +17875TIP3 OH2 9016 0.658 10.637 21.311 0.1605 0.0271 0.6673 +17875TIP3 H1 9017 0.628 10.548 21.295 -0.1360 0.0410 1.1421 +17875TIP3 H2 9018 0.641 10.684 21.229 2.1401 -0.8290 -0.2929 +17876TIP3 OH2 9019 10.661 10.821 2.879 0.0507 -0.3677 -0.3016 +17876TIP3 H1 9020 10.652 10.830 2.784 1.1280 -0.9555 -0.4657 +17876TIP3 H2 9021 10.747 10.857 2.899 0.3320 -1.3246 0.2947 +17877TIP3 OH2 9022 8.239 4.434 23.358 -0.3122 0.1655 -0.1335 +17877TIP3 H1 9023 8.232 4.528 23.342 -0.1613 0.4092 1.0669 +17877TIP3 H2 9024 8.211 4.393 23.277 -3.2954 1.1925 0.2452 +17878TIP3 OH2 9025 1.799 6.499 21.340 -0.1325 -0.2819 0.5836 +17878TIP3 H1 9026 1.749 6.480 21.419 1.4857 -1.6305 1.3296 +17878TIP3 H2 9027 1.794 6.419 21.288 0.0852 0.0740 -0.0055 +17879TIP3 OH2 9028 10.131 11.513 21.473 -0.6948 0.0062 -0.3937 +17879TIP3 H1 9029 10.154 11.489 21.383 -1.1340 -0.8413 -0.2982 +17879TIP3 H2 9030 10.094 11.601 21.467 1.0621 0.7583 -0.7637 +17880TIP3 OH2 9031 3.362 2.114 22.752 0.0944 -0.3498 0.2103 +17880TIP3 H1 9032 3.299 2.139 22.820 0.5717 3.0051 -0.3755 +17880TIP3 H2 9033 3.312 2.113 22.671 0.4365 0.6304 -0.0256 +17881TIP3 OH2 9034 2.694 7.837 22.474 0.3410 0.0235 -0.1343 +17881TIP3 H1 9035 2.686 7.810 22.565 0.4957 0.2949 -0.0392 +17881TIP3 H2 9036 2.671 7.930 22.474 -3.7015 -0.7761 -0.9809 +17882TIP3 OH2 9037 5.107 0.208 19.866 -0.8897 0.3965 0.5033 +17882TIP3 H1 9038 5.035 0.159 19.905 -0.2627 -0.2826 0.8309 +17882TIP3 H2 9039 5.186 0.164 19.898 -0.3343 0.9630 -0.0659 +17883TIP3 OH2 9040 7.467 10.216 22.750 0.0418 -0.0660 0.5361 +17883TIP3 H1 9041 7.466 10.166 22.668 -0.1958 -0.5153 0.8081 +17883TIP3 H2 9042 7.487 10.305 22.723 4.0553 -0.8479 0.3246 +17884TIP3 OH2 9043 2.608 8.075 20.171 -0.1758 -0.0366 -0.1363 +17884TIP3 H1 9044 2.692 8.119 20.159 0.8759 -1.4797 1.4991 +17884TIP3 H2 9045 2.587 8.040 20.084 2.7533 -2.6801 0.0261 +17885TIP3 OH2 9046 1.073 2.768 2.613 0.4564 -0.3822 0.3197 +17885TIP3 H1 9047 1.140 2.722 2.563 1.5352 0.6801 0.7503 +17885TIP3 H2 9048 1.030 2.699 2.664 -0.8011 -1.5368 -2.1165 +17886TIP3 OH2 9049 10.650 2.106 19.489 -0.6480 -0.1138 0.3551 +17886TIP3 H1 9050 10.660 2.184 19.434 1.8976 -0.3185 0.4215 +17886TIP3 H2 9051 10.564 2.071 19.465 -0.8494 1.4233 -1.3770 +17887TIP3 OH2 9052 0.487 11.607 20.489 -0.1640 0.3285 0.4644 +17887TIP3 H1 9053 0.440 11.551 20.427 -2.2167 1.6777 0.6848 +17887TIP3 H2 9054 0.473 11.696 20.456 2.0889 0.8399 0.7217 +17888TIP3 OH2 9055 9.042 10.206 0.092 -0.2106 -0.3173 0.1426 +17888TIP3 H1 9056 8.970 10.145 0.110 0.0884 -0.7210 -0.0256 +17888TIP3 H2 9057 9.121 10.154 0.104 0.0564 0.1340 0.3533 +17889TIP3 OH2 9058 10.781 3.630 22.908 0.2909 -0.4450 0.8101 +17889TIP3 H1 9059 10.864 3.659 22.870 0.5429 -1.3632 0.6551 +17889TIP3 H2 9060 10.723 3.618 22.832 -0.5678 1.8817 1.0073 +17890TIP3 OH2 9061 2.705 8.293 4.048 -0.0977 0.0788 0.2141 +17890TIP3 H1 9062 2.714 8.266 3.956 0.9309 0.2789 0.2364 +17890TIP3 H2 9063 2.751 8.378 4.051 -0.0699 0.0387 0.9257 +17891TIP3 OH2 9064 8.494 5.313 19.293 0.3467 0.1752 0.5395 +17891TIP3 H1 9065 8.578 5.271 19.314 0.9083 0.1787 -1.4893 +17891TIP3 H2 9066 8.516 5.404 19.278 0.3110 -0.1172 -1.5793 +17892TIP3 OH2 9067 3.151 7.192 20.916 -0.4273 -0.0244 -0.5505 +17892TIP3 H1 9068 3.073 7.186 20.971 0.7253 -0.0919 1.1730 +17892TIP3 H2 9069 3.224 7.184 20.978 0.9845 -2.7090 -2.3988 +17893TIP3 OH2 9070 5.847 9.556 18.149 0.2233 -0.3435 -0.1422 +17893TIP3 H1 9071 5.863 9.613 18.225 -0.3462 -0.7124 0.2609 +17893TIP3 H2 9072 5.899 9.478 18.167 -3.3452 -2.4387 2.1749 +17894TIP3 OH2 9073 0.181 6.550 23.073 -0.5982 0.5051 -0.1101 +17894TIP3 H1 9074 0.178 6.458 23.046 0.2398 0.2883 0.5104 +17894TIP3 H2 9075 0.089 6.573 23.088 -0.8168 -0.2308 -0.2586 +17895TIP3 OH2 9076 9.490 1.814 1.569 -0.2417 -0.1539 0.0031 +17895TIP3 H1 9077 9.412 1.817 1.623 -0.9918 0.8727 -1.0836 +17895TIP3 H2 9078 9.477 1.738 1.512 -0.0306 -0.5006 0.4136 +17896TIP3 OH2 9079 6.229 0.406 3.433 -0.0173 -0.2842 0.4645 +17896TIP3 H1 9080 6.195 0.340 3.493 -0.3530 0.1214 0.7267 +17896TIP3 H2 9081 6.323 0.392 3.433 -0.0881 -0.7870 0.4870 +17897TIP3 OH2 9082 9.596 5.982 23.525 0.2387 0.1969 -1.1155 +17897TIP3 H1 9083 9.590 5.919 23.596 0.0200 0.8963 -0.4978 +17897TIP3 H2 9084 9.570 5.934 23.447 -1.5756 -0.0515 -0.4026 +17898TIP3 OH2 9085 10.754 5.295 22.542 -0.1509 -0.6663 -0.5263 +17898TIP3 H1 9086 10.737 5.201 22.542 -4.0661 -0.1645 1.4386 +17898TIP3 H2 9087 10.668 5.335 22.524 1.1563 2.5362 -0.3085 +17899TIP3 OH2 9088 7.698 7.175 1.007 0.0768 0.3195 0.0994 +17899TIP3 H1 9089 7.775 7.227 1.031 1.0222 -1.2410 0.6187 +17899TIP3 H2 9090 7.698 7.102 1.070 -2.4113 0.7760 0.7678 +17900TIP3 OH2 9091 5.092 4.632 22.081 0.4560 -0.1176 0.0338 +17900TIP3 H1 9092 5.066 4.552 22.035 0.4055 0.2606 -0.6165 +17900TIP3 H2 9093 5.065 4.703 22.022 0.7262 0.3690 0.4870 +17901TIP3 OH2 9094 6.239 7.399 22.827 -0.0900 -0.5670 -0.0900 +17901TIP3 H1 9095 6.198 7.323 22.869 -0.7193 1.5914 3.6636 +17901TIP3 H2 9096 6.258 7.459 22.899 0.9513 2.6115 -2.7527 +17902TIP3 OH2 9097 0.604 1.669 23.115 0.2809 -0.4510 0.0481 +17902TIP3 H1 9098 0.574 1.648 23.027 0.4556 -2.2572 0.3986 +17902TIP3 H2 9099 0.579 1.594 23.168 -1.9823 1.5267 2.0983 +17903TIP3 OH2 9100 2.418 11.099 3.508 -0.1990 -0.1715 -0.6308 +17903TIP3 H1 9101 2.336 11.050 3.499 -0.6354 0.7116 -1.7055 +17903TIP3 H2 9102 2.394 11.175 3.561 -0.1837 0.3046 -1.2969 +17904TIP3 OH2 9103 3.013 10.771 14.221 0.0228 0.0179 -0.5824 +17904TIP3 H1 9104 2.986 10.713 14.291 0.2796 2.3723 1.6025 +17904TIP3 H2 9105 2.975 10.856 14.244 0.7873 1.0729 -2.8840 +17905TIP3 OH2 9106 11.050 3.253 21.757 -0.3470 -0.0700 -0.5579 +17905TIP3 H1 9107 11.126 3.287 21.804 0.0617 -2.5057 0.6914 +17905TIP3 H2 9108 11.066 3.159 21.749 -2.4716 -0.3972 -1.7290 +17906TIP3 OH2 9109 4.334 7.659 4.008 -0.0953 0.2206 -0.0278 +17906TIP3 H1 9110 4.326 7.687 4.099 0.9661 0.5453 -0.0251 +17906TIP3 H2 9111 4.285 7.725 3.958 -3.4331 -1.6299 0.5080 +17907TIP3 OH2 9112 9.801 8.343 22.873 -0.0905 0.6230 0.1947 +17907TIP3 H1 9113 9.731 8.327 22.937 -1.7753 -0.9935 -1.8962 +17907TIP3 H2 9114 9.850 8.261 22.871 0.1224 0.7617 -0.3564 +17908TIP3 OH2 9115 1.335 3.669 20.037 -0.0452 -0.1533 0.0027 +17908TIP3 H1 9116 1.316 3.654 19.944 0.5529 -0.9458 -0.0080 +17908TIP3 H2 9117 1.327 3.764 20.048 2.3518 0.3068 -1.4476 +17909TIP3 OH2 9118 2.550 7.413 19.242 -0.0431 -0.6945 -0.5684 +17909TIP3 H1 9119 2.625 7.460 19.279 0.5021 -0.5052 -1.8565 +17909TIP3 H2 9120 2.585 7.327 19.220 -0.4946 -0.9810 -0.1725 +17910TIP3 OH2 9121 5.801 7.909 23.151 0.2260 0.5028 -0.0601 +17910TIP3 H1 9122 5.848 7.842 23.201 -0.5565 0.5335 0.7543 +17910TIP3 H2 9123 5.711 7.905 23.185 -0.1028 1.1648 -0.8273 +17911TIP3 OH2 9124 2.054 0.990 2.409 0.4933 -0.1809 0.0387 +17911TIP3 H1 9125 2.007 0.986 2.492 0.0247 0.3473 -0.1964 +17911TIP3 H2 9126 2.127 1.049 2.425 -0.3339 0.9651 -0.2691 +17912TIP3 OH2 9127 3.185 6.425 2.009 0.3571 -0.9084 -0.3089 +17912TIP3 H1 9128 3.236 6.361 2.059 -1.6273 -2.1961 0.1989 +17912TIP3 H2 9129 3.098 6.422 2.049 0.3362 2.7179 0.2409 +17913TIP3 OH2 9130 7.759 6.717 12.634 -0.2396 -0.2362 -0.2953 +17913TIP3 H1 9131 7.836 6.714 12.576 -0.3711 0.9565 -0.5558 +17913TIP3 H2 9132 7.791 6.681 12.717 0.2553 -0.9100 -0.7551 +17914TIP3 OH2 9133 1.428 4.940 22.917 -0.1396 -0.4242 -0.0703 +17914TIP3 H1 9134 1.473 4.905 22.993 0.0378 1.6582 0.8316 +17914TIP3 H2 9135 1.366 4.871 22.892 -1.5128 -0.5107 3.0881 +17915TIP3 OH2 9136 1.485 8.388 21.654 -0.6397 0.1767 0.4139 +17915TIP3 H1 9137 1.462 8.329 21.582 0.3133 -1.4519 1.3957 +17915TIP3 H2 9138 1.571 8.423 21.630 0.4836 -1.6902 1.4802 +17916TIP3 OH2 9139 5.644 3.655 22.460 0.2353 0.0687 0.0888 +17916TIP3 H1 9140 5.665 3.722 22.524 1.0509 -0.8867 0.8607 +17916TIP3 H2 9141 5.579 3.600 22.504 -0.1577 0.1395 -0.3969 +17917TIP3 OH2 9142 7.103 3.846 10.772 -0.6666 -0.4713 0.2329 +17917TIP3 H1 9143 7.168 3.779 10.750 -0.9101 -0.4643 -0.5211 +17917TIP3 H2 9144 7.019 3.805 10.752 -0.8032 0.1723 -0.5615 +17918TIP3 OH2 9145 10.376 0.865 20.242 0.1536 0.0412 -0.5045 +17918TIP3 H1 9146 10.342 0.780 20.269 -0.5948 -0.7928 -3.6882 +17918TIP3 H2 9147 10.298 0.921 20.236 0.5632 0.8078 0.9444 +17919TIP3 OH2 9148 0.224 10.119 11.584 -0.2795 0.3578 0.4265 +17919TIP3 H1 9149 0.248 10.183 11.652 1.5959 -0.5795 0.7316 +17919TIP3 H2 9150 0.129 10.116 11.586 -0.4313 3.0256 0.4915 +17920TIP3 OH2 9151 7.808 8.662 21.874 -0.4630 0.1045 -0.6297 +17920TIP3 H1 9152 7.852 8.684 21.956 -1.2097 -0.4027 -0.0742 +17920TIP3 H2 9153 7.821 8.568 21.865 -1.6834 -0.1221 -0.2758 +17921TIP3 OH2 9154 9.384 4.858 0.045 -0.2388 0.0762 -0.1463 +17921TIP3 H1 9155 9.458 4.797 0.052 0.2588 0.4823 -1.5485 +17921TIP3 H2 9156 9.424 4.942 0.021 -1.0369 0.6622 0.4961 +17922TIP3 OH2 9157 9.375 8.969 0.619 -0.1208 0.3929 -0.1528 +17922TIP3 H1 9158 9.305 8.904 0.621 0.2594 -0.0411 2.8205 +17922TIP3 H2 9159 9.455 8.918 0.608 0.2086 0.1967 2.4920 +17923TIP3 OH2 9160 6.705 1.746 1.331 -0.2155 0.4620 0.0854 +17923TIP3 H1 9161 6.623 1.763 1.378 -0.1666 -0.3127 0.4804 +17923TIP3 H2 9162 6.678 1.718 1.244 -0.3326 1.1456 -0.1055 +17924TIP3 OH2 9163 4.424 7.444 22.765 -0.5228 -0.3890 0.5804 +17924TIP3 H1 9164 4.479 7.492 22.703 -0.9109 -0.4081 0.2212 +17924TIP3 H2 9165 4.432 7.492 22.847 -0.7296 0.1553 0.2823 +17925TIP3 OH2 9166 7.317 7.390 3.163 -0.2988 -0.1262 0.3809 +17925TIP3 H1 9167 7.309 7.295 3.164 -1.9501 -0.0254 0.9059 +17925TIP3 H2 9168 7.411 7.407 3.157 -0.0358 -1.7801 -0.8570 +17926TIP3 OH2 9169 0.141 8.777 12.429 0.3663 0.2163 0.2174 +17926TIP3 H1 9170 0.192 8.707 12.390 0.6608 0.4173 0.2360 +17926TIP3 H2 9171 0.069 8.791 12.367 0.3063 -0.1005 0.2158 +17927TIP3 OH2 9172 4.835 11.390 0.279 0.4957 -0.0358 0.1881 +17927TIP3 H1 9173 4.772 11.372 0.348 -1.3804 1.2789 -1.0785 +17927TIP3 H2 9174 4.874 11.475 0.303 2.5963 -1.2594 1.4516 +17928TIP3 OH2 9175 9.297 7.216 21.499 -0.2925 0.2642 -0.2013 +17928TIP3 H1 9176 9.213 7.230 21.542 -0.0263 -1.4590 1.0016 +17928TIP3 H2 9177 9.362 7.232 21.568 0.0957 -4.4721 0.8922 +17929TIP3 OH2 9178 11.524 8.494 22.455 0.0438 0.4754 0.1907 +17929TIP3 H1 9179 11.561 8.472 22.540 0.5077 0.3053 -0.0519 +17929TIP3 H2 9180 11.433 8.463 22.459 -0.1336 1.0622 0.8572 +17930TIP3 OH2 9181 4.648 4.342 22.489 0.0466 0.0699 -0.0104 +17930TIP3 H1 9182 4.583 4.384 22.546 -2.0639 0.2178 -2.3516 +17930TIP3 H2 9183 4.714 4.409 22.474 -0.2404 0.5716 0.8836 +17931TIP3 OH2 9184 1.588 7.596 20.174 -0.1192 -0.5111 -0.1115 +17931TIP3 H1 9185 1.546 7.681 20.188 1.2146 0.5281 -2.0224 +17931TIP3 H2 9186 1.682 7.613 20.184 0.4005 -1.0977 -3.0781 +17932TIP3 OH2 9187 11.274 8.073 2.108 -0.0347 -0.2238 -0.6672 +17932TIP3 H1 9188 11.305 8.163 2.099 -0.3206 0.0087 0.4420 +17932TIP3 H2 9189 11.222 8.074 2.189 -0.7570 -1.1906 -1.1008 +17933TIP3 OH2 9190 2.845 4.893 10.121 -0.0198 -0.2899 -0.2579 +17933TIP3 H1 9191 2.769 4.906 10.065 0.1159 0.6577 -0.2413 +17933TIP3 H2 9192 2.892 4.976 10.117 0.3472 -0.4389 0.7426 +17934TIP3 OH2 9193 4.676 7.367 11.177 0.3696 -0.6699 0.5023 +17934TIP3 H1 9194 4.622 7.311 11.120 1.8458 -0.2648 -1.3978 +17934TIP3 H2 9195 4.733 7.306 11.223 1.9728 -0.8432 -1.5610 +17935TIP3 OH2 9196 1.913 3.300 22.155 -0.0904 0.2355 0.3340 +17935TIP3 H1 9197 1.848 3.280 22.222 -0.5017 -1.3568 -0.5030 +17935TIP3 H2 9198 1.881 3.380 22.114 -2.1952 -1.1028 -0.8151 +17936TIP3 OH2 9199 3.352 0.575 20.859 -0.0715 0.4801 0.0704 +17936TIP3 H1 9200 3.399 0.569 20.942 1.1664 1.8034 -0.5003 +17936TIP3 H2 9201 3.399 0.641 20.809 -0.6922 -0.4085 -1.7712 +17937TIP3 OH2 9202 2.205 2.982 23.338 -0.2146 -0.1037 -0.2582 +17937TIP3 H1 9203 2.136 2.937 23.290 -1.8088 1.3492 0.5864 +17937TIP3 H2 9204 2.198 3.074 23.312 1.1073 0.1589 0.1983 +17938TIP3 OH2 9205 0.671 0.545 20.835 0.8792 0.2512 0.3849 +17938TIP3 H1 9206 0.721 0.465 20.825 1.6045 0.9300 -2.1486 +17938TIP3 H2 9207 0.711 0.589 20.910 2.8106 -0.1708 -0.3360 +17939TIP3 OH2 9208 11.164 5.336 3.238 -0.5507 0.5525 0.3965 +17939TIP3 H1 9209 11.226 5.348 3.167 -0.4995 0.3178 0.4002 +17939TIP3 H2 9210 11.181 5.247 3.270 -0.3408 0.7757 0.9218 +17940TIP3 OH2 9211 3.765 7.871 20.813 -0.9869 -0.1370 -0.0674 +17940TIP3 H1 9212 3.745 7.817 20.737 -0.7699 -0.3222 0.0053 +17940TIP3 H2 9213 3.716 7.952 20.799 0.6638 0.6840 -1.4249 +17941TIP3 OH2 9214 8.107 2.373 15.918 0.1281 0.1538 -0.2793 +17941TIP3 H1 9215 8.187 2.421 15.937 0.9430 -1.5402 0.8971 +17941TIP3 H2 9216 8.057 2.376 16.000 0.4091 -1.3352 -0.0286 +17942TIP3 OH2 9217 3.915 0.563 2.345 0.3476 0.0765 0.1132 +17942TIP3 H1 9218 3.866 0.639 2.376 -0.4523 -0.6895 0.7749 +17942TIP3 H2 9219 3.927 0.579 2.251 -1.6347 0.0418 -0.1745 +17943TIP3 OH2 9220 0.601 1.591 8.959 0.9696 -0.1934 0.0849 +17943TIP3 H1 9221 0.689 1.555 8.952 1.4759 0.3656 2.4855 +17943TIP3 H2 9222 0.613 1.686 8.964 0.1697 -0.0638 -0.1986 +17944TIP3 OH2 9223 6.858 2.082 3.908 -0.0201 -0.0481 0.3112 +17944TIP3 H1 9224 6.942 2.038 3.912 -0.9477 -1.8287 2.9965 +17944TIP3 H2 9225 6.877 2.173 3.930 1.2146 -0.3983 0.7649 +17945TIP3 OH2 9226 3.041 5.894 1.239 -0.0043 -0.1166 0.5371 +17945TIP3 H1 9227 3.088 5.915 1.320 -0.4175 1.8162 0.3402 +17945TIP3 H2 9228 2.953 5.869 1.268 0.3299 -1.0331 0.7635 +17946TIP3 OH2 9229 4.610 8.031 23.259 0.0283 0.0008 0.8215 +17946TIP3 H1 9230 4.545 8.091 23.296 0.3255 -0.8009 2.7897 +17946TIP3 H2 9231 4.559 7.964 23.214 -0.4241 0.2849 0.9073 +17947TIP3 OH2 9232 3.551 3.467 3.218 -0.3523 -0.4298 0.6878 +17947TIP3 H1 9233 3.627 3.481 3.273 -0.7660 -0.6157 1.3169 +17947TIP3 H2 9234 3.586 3.462 3.129 0.2313 0.7001 0.8363 +17948TIP3 OH2 9235 10.169 4.319 1.207 -0.0138 -0.1120 -0.5556 +17948TIP3 H1 9236 10.196 4.404 1.174 1.0268 -1.0476 -2.2873 +17948TIP3 H2 9237 10.246 4.263 1.194 -0.6931 -1.3346 0.4721 +17949TIP3 OH2 9238 1.701 6.932 14.057 -0.2057 0.0393 -0.2723 +17949TIP3 H1 9239 1.748 6.888 14.128 1.2927 -1.2032 -1.9418 +17949TIP3 H2 9240 1.723 6.881 13.978 -2.0296 1.1860 -1.6002 +17950TIP3 OH2 9241 2.667 9.490 19.351 -0.2110 0.4180 -0.6698 +17950TIP3 H1 9242 2.581 9.480 19.392 0.5191 2.8982 1.8180 +17950TIP3 H2 9243 2.649 9.539 19.271 -1.1286 1.5630 0.1835 +17951TIP3 OH2 9244 10.806 6.356 1.870 0.1787 -0.0881 -0.2568 +17951TIP3 H1 9245 10.841 6.325 1.954 -0.6247 -0.3724 -0.0215 +17951TIP3 H2 9246 10.747 6.428 1.893 1.7166 1.4059 -0.7689 +17952TIP3 OH2 9247 3.353 1.970 0.758 0.1557 0.5011 0.2008 +17952TIP3 H1 9248 3.293 1.991 0.829 -1.3153 1.8388 -1.3614 +17952TIP3 H2 9249 3.358 2.050 0.707 2.1986 -0.0308 -0.5208 +17953TIP3 OH2 9250 2.347 3.488 20.363 -0.3207 0.1126 -0.5534 +17953TIP3 H1 9251 2.354 3.519 20.453 1.4382 0.7223 -0.8679 +17953TIP3 H2 9252 2.281 3.418 20.367 1.2289 -1.3704 1.6082 +17954TIP3 OH2 9253 1.675 11.079 1.566 0.0811 0.3246 -0.2686 +17954TIP3 H1 9254 1.708 11.022 1.636 0.4474 -0.3015 -0.9424 +17954TIP3 H2 9255 1.750 11.135 1.545 -0.2706 1.0597 0.3756 +17955TIP3 OH2 9256 3.117 8.445 22.215 0.6600 0.8842 0.1804 +17955TIP3 H1 9257 3.042 8.505 22.222 -0.4516 -0.4481 0.2256 +17955TIP3 H2 9258 3.100 8.395 22.135 0.0143 -1.3065 1.5761 +17956TIP3 OH2 9259 0.275 6.775 20.020 -0.4378 0.6481 -0.0006 +17956TIP3 H1 9260 0.198 6.799 19.968 -0.8113 -1.0371 -0.2878 +17956TIP3 H2 9261 0.244 6.773 20.110 -0.8490 -0.3701 -0.1517 +17957TIP3 OH2 9262 1.272 5.423 12.306 -0.1174 -0.2630 -0.7969 +17957TIP3 H1 9263 1.229 5.466 12.380 0.4423 -0.4538 -0.3544 +17957TIP3 H2 9264 1.366 5.433 12.324 0.0308 0.2666 -1.8183 +17958TIP3 OH2 9265 9.740 1.962 1.566 -0.5497 0.4711 -0.3494 +17958TIP3 H1 9266 9.685 1.884 1.567 -0.0748 0.0968 2.2265 +17958TIP3 H2 9267 9.678 2.035 1.570 -0.9335 0.0955 1.0239 +17959TIP3 OH2 9268 11.106 1.921 19.340 0.0332 -0.0687 -0.1490 +17959TIP3 H1 9269 11.195 1.936 19.371 0.1539 0.4044 -0.7048 +17959TIP3 H2 9270 11.107 1.832 19.305 0.4756 0.1839 -0.7881 +17960TIP3 OH2 9271 10.118 5.163 20.996 0.4606 0.6398 0.0393 +17960TIP3 H1 9272 10.154 5.095 20.939 0.7193 0.9218 -0.1404 +17960TIP3 H2 9273 10.023 5.152 20.989 0.4854 0.7387 -0.5402 +17961TIP3 OH2 9274 11.442 9.975 14.327 0.0013 0.0465 0.9250 +17961TIP3 H1 9275 11.429 9.892 14.281 2.7639 0.2782 -0.4474 +17961TIP3 H2 9276 11.461 10.038 14.258 -0.2813 1.4390 2.0883 +17962TIP3 OH2 9277 7.791 4.386 19.407 -0.2095 0.0753 -0.5111 +17962TIP3 H1 9278 7.769 4.455 19.344 -0.7287 -0.0348 -0.4546 +17962TIP3 H2 9279 7.712 4.333 19.413 -0.7099 0.9533 1.3696 +17963TIP3 OH2 9280 6.946 11.343 20.323 0.1687 0.3991 0.0533 +17963TIP3 H1 9281 6.893 11.332 20.244 -0.6828 -2.7336 0.8958 +17963TIP3 H2 9282 6.890 11.390 20.384 -0.8836 -0.9929 0.2016 +17964TIP3 OH2 9283 2.976 2.163 1.263 -0.6766 0.3773 0.0184 +17964TIP3 H1 9284 2.948 2.222 1.333 -0.0903 1.1247 -0.3559 +17964TIP3 H2 9285 2.895 2.137 1.220 -1.2047 -1.3175 1.8746 +17965TIP3 OH2 9286 1.616 8.472 15.744 -0.5974 0.5495 0.0797 +17965TIP3 H1 9287 1.648 8.558 15.772 1.0869 -0.6484 2.0909 +17965TIP3 H2 9288 1.678 8.444 15.677 -0.8859 0.6955 -0.2522 +17966TIP3 OH2 9289 7.976 9.794 0.086 -0.1767 0.4071 -0.3186 +17966TIP3 H1 9290 8.062 9.810 0.126 -0.6922 1.6388 0.3607 +17966TIP3 H2 9291 7.951 9.706 0.117 1.4892 -0.6399 -1.7858 +17967TIP3 OH2 9292 6.377 9.199 19.016 0.4161 0.1246 -0.1115 +17967TIP3 H1 9293 6.464 9.237 19.004 0.4406 -0.1506 -0.8698 +17967TIP3 H2 9294 6.358 9.210 19.109 1.2093 0.2936 0.0328 +17968TIP3 OH2 9295 2.562 1.201 22.275 -0.5222 0.2444 0.0514 +17968TIP3 H1 9296 2.581 1.108 22.278 -1.2053 0.1118 1.2457 +17968TIP3 H2 9297 2.625 1.237 22.213 1.3115 -0.6630 1.2840 +17969TIP3 OH2 9298 1.966 4.465 22.097 -0.4733 -0.5527 0.4961 +17969TIP3 H1 9299 1.892 4.519 22.123 -1.7895 -2.3341 0.6286 +17969TIP3 H2 9300 1.970 4.474 22.002 -1.2202 -0.8702 0.4291 +17970TIP3 OH2 9301 11.714 3.902 12.534 -0.0332 -0.5438 -0.1514 +17970TIP3 H1 9302 11.707 3.859 12.619 0.2026 0.5395 0.4255 +17970TIP3 H2 9303 11.651 3.974 12.538 0.3358 -0.1818 -0.7006 +17971TIP3 OH2 9304 6.374 2.519 0.293 0.2408 0.6874 -0.4420 +17971TIP3 H1 9305 6.289 2.542 0.255 0.4591 2.0407 -0.1492 +17971TIP3 H2 9306 6.372 2.556 0.381 -0.2400 -2.3403 0.9432 +17972TIP3 OH2 9307 7.733 1.421 0.495 -0.5588 -0.6052 -0.7074 +17972TIP3 H1 9308 7.796 1.426 0.568 0.8066 0.1672 -1.8934 +17972TIP3 H2 9309 7.713 1.513 0.476 -1.1929 -0.8225 -1.0708 +17973TIP3 OH2 9310 7.618 0.617 21.010 0.3194 -0.4130 0.3573 +17973TIP3 H1 9311 7.644 0.568 20.932 1.7989 1.6111 -0.4880 +17973TIP3 H2 9312 7.696 0.617 21.065 1.1150 2.5975 -0.5729 +17974TIP3 OH2 9313 3.514 1.103 22.888 0.4194 0.4207 0.4431 +17974TIP3 H1 9314 3.450 1.167 22.856 0.3030 0.4930 0.8165 +17974TIP3 H2 9315 3.584 1.105 22.823 0.5267 1.1015 0.5701 +17975TIP3 OH2 9316 4.104 7.821 11.338 -0.5043 0.0588 -0.1466 +17975TIP3 H1 9317 4.097 7.799 11.430 0.5891 2.5652 0.6458 +17975TIP3 H2 9318 4.019 7.859 11.315 -0.6090 -0.0931 -0.0050 +17976TIP3 OH2 9319 5.252 11.603 1.665 -0.3025 0.2391 0.2722 +17976TIP3 H1 9320 5.249 11.571 1.575 2.7199 3.0106 -1.0509 +17976TIP3 H2 9321 5.314 11.545 1.710 -0.4150 -0.0732 0.0221 +17977TIP3 OH2 9322 9.681 5.826 9.971 -0.3544 -0.3028 -0.1334 +17977TIP3 H1 9323 9.591 5.798 9.950 -0.1501 -0.1024 -1.3360 +17977TIP3 H2 9324 9.714 5.864 9.890 0.8421 -0.4140 0.2807 +17978TIP3 OH2 9325 7.772 9.880 2.472 0.2165 0.1133 -0.7023 +17978TIP3 H1 9326 7.822 9.945 2.423 -0.3458 1.7827 0.8390 +17978TIP3 H2 9327 7.685 9.918 2.481 -0.3415 -1.1856 -0.3571 +17979TIP3 OH2 9328 2.262 0.901 18.907 -0.2786 -0.1757 0.0046 +17979TIP3 H1 9329 2.341 0.871 18.862 -1.1503 -1.2583 -0.8537 +17979TIP3 H2 9330 2.282 0.888 19.000 0.9414 0.5739 -0.1309 +17980TIP3 OH2 9331 4.319 6.610 0.358 0.1768 0.0040 0.3429 +17980TIP3 H1 9332 4.274 6.597 0.441 0.0542 -0.8506 0.1504 +17980TIP3 H2 9333 4.412 6.600 0.379 0.0697 -1.9140 0.1056 +17981TIP3 OH2 9334 1.248 3.918 9.416 -0.3673 0.0496 -0.0611 +17981TIP3 H1 9335 1.251 4.008 9.448 1.2381 0.2536 -0.6714 +17981TIP3 H2 9336 1.282 3.923 9.327 0.2852 -1.2128 0.0885 +17982TIP3 OH2 9337 6.593 10.530 9.669 -0.0480 -0.4307 -0.2044 +17982TIP3 H1 9338 6.576 10.444 9.708 -1.2741 1.0308 2.7930 +17982TIP3 H2 9339 6.672 10.561 9.715 1.5512 -0.6340 -2.6402 +17983TIP3 OH2 9340 0.069 10.000 1.191 0.0827 0.5327 0.0942 +17983TIP3 H1 9341 -0.026 10.012 1.194 -0.0212 -0.0882 -0.5804 +17983TIP3 H2 9342 0.104 10.084 1.221 -0.6613 1.1766 -0.7952 +17984TIP3 OH2 9343 3.012 1.493 22.072 -0.3274 -0.2814 -0.1711 +17984TIP3 H1 9344 3.001 1.462 22.162 1.3193 -0.1947 0.0806 +17984TIP3 H2 9345 3.087 1.551 22.075 -0.3721 -0.1188 -1.5742 +17985TIP3 OH2 9346 0.252 11.536 14.246 -0.0493 0.0969 0.2643 +17985TIP3 H1 9347 0.336 11.524 14.204 0.4261 1.0068 0.9123 +17985TIP3 H2 9348 0.189 11.495 14.187 0.5666 1.3865 -1.3828 +17986TIP3 OH2 9349 8.930 1.982 1.062 -0.2136 -0.7830 0.5343 +17986TIP3 H1 9350 8.936 2.050 0.995 -2.2953 -2.2666 -1.3483 +17986TIP3 H2 9351 9.020 1.956 1.078 0.4126 0.1372 -1.1910 +17987TIP3 OH2 9352 7.437 1.569 21.166 0.0082 0.6839 -0.2695 +17987TIP3 H1 9353 7.453 1.547 21.258 0.7503 2.3662 0.0497 +17987TIP3 H2 9354 7.342 1.571 21.158 -0.0649 1.0327 0.6015 +17988TIP3 OH2 9355 0.896 6.049 23.052 -0.0316 -0.0628 -0.4310 +17988TIP3 H1 9356 0.899 6.092 23.138 -0.5436 0.4773 -0.6724 +17988TIP3 H2 9357 0.833 6.101 23.002 0.3743 -0.2823 -1.1841 +17989TIP3 OH2 9358 11.231 2.375 22.446 -0.2857 -0.1514 -0.1284 +17989TIP3 H1 9359 11.236 2.386 22.351 -1.8125 -1.3546 -0.3984 +17989TIP3 H2 9360 11.163 2.436 22.473 -0.1686 -0.1370 0.1341 +17990TIP3 OH2 9361 0.786 2.054 7.526 0.1490 0.3535 -0.3243 +17990TIP3 H1 9362 0.704 2.009 7.544 -0.6551 1.5054 -0.9268 +17990TIP3 H2 9363 0.821 2.011 7.448 0.7806 -0.9600 0.6524 +17991TIP3 OH2 9364 2.947 5.952 0.331 0.2726 0.0431 -0.3952 +17991TIP3 H1 9365 2.933 5.956 0.236 -0.9933 -0.0990 -0.2304 +17991TIP3 H2 9366 3.017 6.015 0.348 -0.9756 1.6991 -1.1624 +17992TIP3 OH2 9367 2.582 0.878 20.537 0.2849 -0.4343 -0.2470 +17992TIP3 H1 9368 2.548 0.967 20.546 -0.1035 -0.7480 2.6140 +17992TIP3 H2 9369 2.661 0.877 20.591 0.6018 -1.6761 -0.7049 +17993TIP3 OH2 9370 6.329 6.887 10.563 0.1058 -0.1102 0.3923 +17993TIP3 H1 9371 6.234 6.895 10.567 -0.0116 0.2777 -1.9212 +17993TIP3 H2 9372 6.359 6.970 10.526 1.2523 -0.5835 0.2156 +17994TIP3 OH2 9373 0.424 6.232 7.610 0.2658 0.0597 0.1694 +17994TIP3 H1 9374 0.508 6.275 7.623 0.0717 0.7001 -0.6095 +17994TIP3 H2 9375 0.393 6.265 7.525 -0.3278 -0.8941 0.0031 +17995TIP3 OH2 9376 4.403 6.923 3.783 -0.1656 0.3299 -0.0277 +17995TIP3 H1 9377 4.343 6.902 3.854 -1.4791 0.7684 -0.9715 +17995TIP3 H2 9378 4.384 7.014 3.762 0.0258 0.1303 -1.1103 +17996TIP3 OH2 9379 3.858 2.065 21.741 -0.8815 0.4602 -0.4404 +17996TIP3 H1 9380 3.888 2.012 21.668 0.3351 -0.9565 1.0264 +17996TIP3 H2 9381 3.936 2.111 21.772 -1.3754 1.0457 -0.0114 +17997TIP3 OH2 9382 1.611 11.313 19.312 -0.4259 -0.0154 -0.5259 +17997TIP3 H1 9383 1.626 11.255 19.237 0.7421 0.9716 -1.1027 +17997TIP3 H2 9384 1.634 11.260 19.388 -1.8243 -1.1039 -0.8193 +17998TIP3 OH2 9385 4.631 1.577 21.529 0.5614 -0.7666 0.5285 +17998TIP3 H1 9386 4.623 1.636 21.604 3.4713 -0.2266 0.5584 +17998TIP3 H2 9387 4.555 1.595 21.475 0.6731 2.1060 1.1859 +17999TIP3 OH2 9388 3.603 8.825 21.908 -0.9866 -0.1824 -0.5554 +17999TIP3 H1 9389 3.600 8.913 21.946 -1.7808 -0.6793 0.5803 +17999TIP3 H2 9390 3.575 8.767 21.979 0.6408 -1.4888 -0.8964 +18000TIP3 OH2 9391 5.052 11.563 13.935 0.4970 -0.0548 0.2447 +18000TIP3 H1 9392 5.014 11.651 13.943 0.6204 -0.0445 0.7693 +18000TIP3 H2 9393 4.979 11.509 13.907 0.8130 0.5213 -1.9292 +18001TIP3 OH2 9394 2.270 5.637 4.050 -0.2770 -0.3981 -0.1995 +18001TIP3 H1 9395 2.347 5.626 3.995 -0.8053 0.0813 -1.0576 +18001TIP3 H2 9396 2.290 5.588 4.130 1.1428 0.1974 -0.1691 +18002TIP3 OH2 9397 1.750 8.929 9.769 -0.5705 -0.4655 -0.0505 +18002TIP3 H1 9398 1.711 9.016 9.760 0.1780 -0.3096 -3.0265 +18002TIP3 H2 9399 1.784 8.926 9.858 -0.6393 2.2886 0.1469 +18003TIP3 OH2 9400 0.566 5.279 21.545 -0.2227 0.2734 0.2988 +18003TIP3 H1 9401 0.597 5.205 21.596 1.3794 -1.4105 -2.7921 +18003TIP3 H2 9402 0.478 5.254 21.516 0.2204 -0.3519 -0.5396 +18004TIP3 OH2 9403 4.661 5.868 11.146 0.1498 0.4715 0.1314 +18004TIP3 H1 9404 4.692 5.789 11.190 0.5242 1.0306 0.8893 +18004TIP3 H2 9405 4.571 5.879 11.178 0.7462 1.4164 1.5363 +18005TIP3 OH2 9406 7.186 6.904 23.301 0.5318 0.4546 0.2179 +18005TIP3 H1 9407 7.234 6.966 23.355 1.3234 0.6254 -0.6626 +18005TIP3 H2 9408 7.153 6.957 23.227 0.3541 0.0237 -0.0151 +18006TIP3 OH2 9409 5.397 9.707 20.483 -0.5606 0.2688 -0.2903 +18006TIP3 H1 9410 5.400 9.673 20.394 -0.2039 -0.4137 -0.0338 +18006TIP3 H2 9411 5.415 9.630 20.538 1.7428 1.1309 0.2705 +18007TIP3 OH2 9412 6.307 7.025 2.716 0.0660 -0.4491 -0.1166 +18007TIP3 H1 9413 6.379 6.986 2.766 0.7948 -0.9442 -1.5276 +18007TIP3 H2 9414 6.344 7.106 2.681 0.1391 -0.9835 -1.3130 +18008TIP3 OH2 9415 4.416 5.357 13.150 -0.2187 -0.1884 0.5174 +18008TIP3 H1 9416 4.369 5.341 13.068 3.9682 -0.3061 -2.1933 +18008TIP3 H2 9417 4.419 5.453 13.156 -0.0909 -0.1702 0.2104 +18009TIP3 OH2 9418 10.382 6.255 1.552 -0.1342 -0.3007 -0.5995 +18009TIP3 H1 9419 10.439 6.282 1.480 0.0484 -0.2261 -0.4285 +18009TIP3 H2 9420 10.332 6.334 1.573 -1.8482 -0.9159 -2.1636 +18010TIP3 OH2 9421 7.597 0.694 11.097 -0.2672 0.0533 -0.4529 +18010TIP3 H1 9422 7.689 0.679 11.076 -0.2010 1.4744 -1.2486 +18010TIP3 H2 9423 7.552 0.618 11.060 0.4614 -0.1348 -0.9907 +18011TIP3 OH2 9424 10.689 0.746 1.692 -0.0090 -0.9036 -0.0125 +18011TIP3 H1 9425 10.702 0.749 1.597 -0.3232 -1.0864 -0.0611 +18011TIP3 H2 9426 10.707 0.836 1.721 -0.8709 -0.5988 -0.3762 +18012TIP3 OH2 9427 8.825 4.098 12.152 -0.3323 0.4207 -0.0426 +18012TIP3 H1 9428 8.803 4.103 12.245 -0.4873 0.7886 -0.0956 +18012TIP3 H2 9429 8.845 4.188 12.127 1.6403 0.0501 0.0784 +18013TIP3 OH2 9430 9.720 7.038 20.814 0.0152 0.3636 0.4603 +18013TIP3 H1 9431 9.803 7.037 20.861 -0.3860 1.8660 1.2520 +18013TIP3 H2 9432 9.687 6.948 20.821 1.7421 -0.3645 -0.2369 +18014TIP3 OH2 9433 3.396 10.006 21.529 -0.1802 0.4353 -0.3938 +18014TIP3 H1 9434 3.342 9.951 21.586 -0.3769 2.0202 1.0230 +18014TIP3 H2 9435 3.474 9.953 21.512 -0.4594 -0.3785 0.7278 +18015TIP3 OH2 9436 8.593 2.115 2.655 0.1025 0.0667 0.3972 +18015TIP3 H1 9437 8.610 2.191 2.600 -0.6215 -0.3452 -0.4266 +18015TIP3 H2 9438 8.503 2.089 2.633 0.9610 -2.1739 -0.7646 +18016TIP3 OH2 9439 8.311 11.568 23.448 -0.2457 0.3299 0.1703 +18016TIP3 H1 9440 8.300 11.473 23.449 2.2859 -0.0581 0.0062 +18016TIP3 H2 9441 8.290 11.595 23.537 -2.2758 -0.1508 -0.1202 +18017TIP3 OH2 9442 1.929 8.681 2.456 -0.4205 -0.3836 0.4007 +18017TIP3 H1 9443 1.989 8.754 2.473 -1.9094 0.6727 1.4103 +18017TIP3 H2 9444 1.968 8.606 2.501 0.9117 -0.1281 -0.2778 +18018TIP3 OH2 9445 6.206 0.262 2.546 -0.2113 -0.5502 0.1011 +18018TIP3 H1 9446 6.227 0.347 2.586 -0.7825 -1.3014 2.0600 +18018TIP3 H2 9447 6.281 0.244 2.489 1.7101 -0.4176 2.4593 +18019TIP3 OH2 9448 0.331 3.423 3.750 0.3263 -0.2862 -0.0337 +18019TIP3 H1 9449 0.247 3.392 3.783 -1.8206 1.7221 -3.0712 +18019TIP3 H2 9450 0.351 3.365 3.677 -0.3066 1.2649 -1.5121 +18020TIP3 OH2 9451 4.257 7.000 2.703 0.9978 -0.1249 0.2258 +18020TIP3 H1 9452 4.314 6.955 2.765 2.6598 -0.4352 -1.4466 +18020TIP3 H2 9453 4.304 6.998 2.620 -1.6438 -0.8166 -1.3927 +18021TIP3 OH2 9454 9.870 5.705 2.821 0.2298 -0.4675 -0.4973 +18021TIP3 H1 9455 9.878 5.615 2.790 -0.6907 -0.7698 0.1101 +18021TIP3 H2 9456 9.908 5.758 2.750 0.9880 -1.3327 -0.7544 +18022TIP3 OH2 9457 0.769 11.439 1.000 0.0159 -0.1846 0.2019 +18022TIP3 H1 9458 0.742 11.363 0.950 -0.0380 0.0338 -0.1019 +18022TIP3 H2 9459 0.760 11.412 1.092 -1.0425 -0.1871 0.1125 +18023TIP3 OH2 9460 4.709 6.788 2.031 -0.1558 -0.4074 -0.2859 +18023TIP3 H1 9461 4.793 6.835 2.032 -0.4378 0.1585 -1.4780 +18023TIP3 H2 9462 4.691 6.774 1.939 -1.7868 0.2112 -0.0874 +18024TIP3 OH2 9463 10.557 1.150 23.074 -0.4630 0.1462 0.1791 +18024TIP3 H1 9464 10.637 1.098 23.071 -0.5110 0.0538 0.4509 +18024TIP3 H2 9465 10.534 1.154 23.167 -0.3208 0.8652 0.1910 +18025TIP3 OH2 9466 0.055 11.533 20.015 -0.1293 0.0958 -0.0035 +18025TIP3 H1 9467 0.022 11.449 19.983 -0.9623 0.1988 0.5489 +18025TIP3 H2 9468 0.083 11.579 19.936 -1.1712 -0.0716 -0.5005 +18026TIP3 OH2 9469 8.477 3.406 10.630 0.0452 -0.0860 -0.5850 +18026TIP3 H1 9470 8.531 3.382 10.555 1.1815 4.3501 -1.4793 +18026TIP3 H2 9471 8.509 3.351 10.701 3.6887 0.1741 -1.8148 +18027TIP3 OH2 9472 3.348 3.375 9.750 -0.0302 0.2186 0.1546 +18027TIP3 H1 9473 3.285 3.327 9.804 -1.1233 0.3979 -0.8927 +18027TIP3 H2 9474 3.307 3.461 9.737 0.6104 0.4704 -0.2468 +18028TIP3 OH2 9475 5.056 10.176 22.387 0.4691 0.2183 -0.6217 +18028TIP3 H1 9476 5.129 10.236 22.373 0.0334 0.7747 -0.5170 +18028TIP3 H2 9477 4.999 10.221 22.448 1.0153 -1.0509 0.9211 +18029TIP3 OH2 9478 1.243 0.316 20.307 0.4896 -0.0395 0.0527 +18029TIP3 H1 9479 1.330 0.285 20.335 0.5090 0.5233 0.6358 +18029TIP3 H2 9480 1.228 0.395 20.360 -0.9058 -0.8125 0.8647 +18030TIP3 OH2 9481 4.118 9.666 2.580 0.0453 -0.3774 0.1447 +18030TIP3 H1 9482 4.145 9.614 2.656 -2.6892 -0.8296 0.8960 +18030TIP3 H2 9483 4.055 9.611 2.534 1.1455 0.1504 -2.1745 +18031TIP3 OH2 9484 4.211 7.317 3.165 0.6063 -0.3655 -0.0887 +18031TIP3 H1 9485 4.231 7.264 3.242 0.3899 -2.0928 -1.1942 +18031TIP3 H2 9486 4.119 7.341 3.177 1.0235 0.8516 1.0077 +18032TIP3 OH2 9487 6.076 8.825 4.224 0.2115 -0.3563 -0.2461 +18032TIP3 H1 9488 6.144 8.876 4.268 -1.4043 0.8980 0.9263 +18032TIP3 H2 9489 6.107 8.735 4.227 1.9547 0.2207 -0.0576 +18033TIP3 OH2 9490 10.117 9.588 19.836 0.1498 -0.0356 -0.0242 +18033TIP3 H1 9491 10.062 9.640 19.895 0.1582 0.0504 -0.0931 +18033TIP3 H2 9492 10.200 9.634 19.832 -0.2374 0.6107 -1.0395 +18034TIP3 OH2 9493 3.239 2.707 0.482 0.0882 0.6649 0.1228 +18034TIP3 H1 9494 3.246 2.802 0.472 0.3855 0.6936 0.5939 +18034TIP3 H2 9495 3.185 2.679 0.408 1.2467 1.0103 -0.8892 +18035TIP3 OH2 9496 1.344 11.046 2.303 -0.2214 0.2509 0.1725 +18035TIP3 H1 9497 1.251 11.063 2.290 -0.2251 -0.0738 -0.2153 +18035TIP3 H2 9498 1.348 10.955 2.331 -0.0112 0.2465 0.1281 +18036TIP3 OH2 9499 4.857 8.065 3.481 -0.7211 -0.2386 -0.1607 +18036TIP3 H1 9500 4.951 8.082 3.480 -0.7084 -0.3213 -0.2623 +18036TIP3 H2 9501 4.830 8.070 3.390 -0.8779 0.1383 -0.0959 +18037TIP3 OH2 9502 8.729 6.805 13.721 -0.0612 0.4588 -0.0852 +18037TIP3 H1 9503 8.783 6.884 13.718 0.3311 0.2491 1.1263 +18037TIP3 H2 9504 8.657 6.826 13.780 0.4203 -0.3044 0.8015 +18038TIP3 OH2 9505 9.302 9.078 7.924 0.2193 0.1211 -0.4521 +18038TIP3 H1 9506 9.266 8.989 7.918 -1.1793 0.6612 -0.5687 +18038TIP3 H2 9507 9.228 9.131 7.953 0.6791 1.4791 -1.6561 +18039TIP3 OH2 9508 2.672 0.151 2.602 0.4163 -0.1318 0.2844 +18039TIP3 H1 9509 2.718 0.233 2.621 0.2160 0.7707 -2.5909 +18039TIP3 H2 9510 2.657 0.154 2.508 -2.0307 -2.2529 0.5059 +18040TIP3 OH2 9511 4.052 2.540 0.133 0.4509 0.3710 -0.3756 +18040TIP3 H1 9512 4.147 2.545 0.125 0.5286 1.1668 0.8478 +18040TIP3 H2 9513 4.023 2.630 0.145 -0.3627 0.0501 0.2319 +18041TIP3 OH2 9514 5.642 5.463 3.526 0.4117 0.0324 0.0861 +18041TIP3 H1 9515 5.582 5.537 3.513 0.7716 0.3513 0.2066 +18041TIP3 H2 9516 5.588 5.385 3.514 0.7273 0.2057 -3.9478 +18042TIP3 OH2 9517 1.296 7.363 23.254 -0.2086 0.0743 0.1020 +18042TIP3 H1 9518 1.377 7.332 23.293 0.7349 1.9291 -0.2896 +18042TIP3 H2 9519 1.264 7.430 23.314 0.4063 1.7904 -1.3755 +18043TIP3 OH2 9520 8.145 1.699 7.772 0.5195 0.9174 -0.0459 +18043TIP3 H1 9521 8.193 1.675 7.851 0.9210 1.8576 0.0176 +18043TIP3 H2 9522 8.155 1.624 7.714 -0.1162 0.0452 0.9317 +18044TIP3 OH2 9523 8.582 8.921 19.724 0.4064 0.0434 -0.7561 +18044TIP3 H1 9524 8.551 8.981 19.657 -2.0877 -1.4061 -1.0142 +18044TIP3 H2 9525 8.522 8.933 19.798 0.4001 -1.4705 -0.4737 +18045TIP3 OH2 9526 6.605 4.518 0.537 0.3825 -0.2873 0.2553 +18045TIP3 H1 9527 6.686 4.569 0.547 0.4125 -0.3132 0.1537 +18045TIP3 H2 9528 6.546 4.576 0.489 -0.7778 0.9449 2.9622 +18046TIP3 OH2 9529 10.752 4.419 20.532 0.7211 -0.6245 0.1192 +18046TIP3 H1 9530 10.715 4.504 20.554 1.7920 0.0656 -0.6548 +18046TIP3 H2 9531 10.739 4.366 20.611 -0.8068 -0.0551 0.2813 +18047TIP3 OH2 9532 4.388 9.897 20.128 0.1632 0.2784 0.0127 +18047TIP3 H1 9533 4.369 9.841 20.204 1.0069 0.2511 0.2155 +18047TIP3 H2 9534 4.413 9.837 20.059 1.4426 0.4109 0.3427 +18048TIP3 OH2 9535 2.435 4.582 1.106 -0.2783 -0.2497 -0.0333 +18048TIP3 H1 9536 2.449 4.500 1.153 0.5838 0.0934 0.3241 +18048TIP3 H2 9537 2.443 4.650 1.172 0.7587 0.2257 -0.6110 +18049TIP3 OH2 9538 4.848 5.748 21.953 -0.2705 0.2517 0.3550 +18049TIP3 H1 9539 4.849 5.655 21.973 -0.6374 0.0235 -0.6440 +18049TIP3 H2 9540 4.938 5.777 21.968 -0.2791 -0.1316 1.2196 +18050TIP3 OH2 9541 4.890 8.122 2.134 0.1763 -0.2610 0.5576 +18050TIP3 H1 9542 4.962 8.097 2.192 -0.6905 -0.8533 1.4063 +18050TIP3 H2 9543 4.900 8.217 2.124 2.0112 -0.5344 -0.6594 +18051TIP3 OH2 9544 6.607 6.035 22.660 -1.2743 0.0066 0.2881 +18051TIP3 H1 9545 6.566 6.059 22.743 1.0897 0.5953 1.3752 +18051TIP3 H2 9546 6.612 6.117 22.611 -1.4727 -0.0838 0.1146 +18052TIP3 OH2 9547 1.351 6.064 2.497 -0.4090 0.1810 -0.2377 +18052TIP3 H1 9548 1.442 6.051 2.525 -0.7123 1.5183 1.5303 +18052TIP3 H2 9549 1.315 5.976 2.490 0.4267 -0.2954 1.1620 +18053TIP3 OH2 9550 4.978 3.743 9.006 -0.0448 0.2522 -0.5301 +18053TIP3 H1 9551 4.888 3.744 8.973 -0.2135 1.6803 -0.0926 +18053TIP3 H2 9552 4.990 3.654 9.039 -0.5149 -0.6568 -2.6422 +18054TIP3 OH2 9553 1.757 11.175 19.993 0.0058 0.1405 0.2333 +18054TIP3 H1 9554 1.704 11.126 19.929 2.2438 -0.2598 -1.4350 +18054TIP3 H2 9555 1.710 11.165 20.075 -1.9001 -1.1409 -0.9246 +18055TIP3 OH2 9556 4.530 2.981 1.919 0.2856 -0.1699 -0.1476 +18055TIP3 H1 9557 4.436 2.993 1.933 0.4227 0.0586 0.6207 +18055TIP3 H2 9558 4.570 3.011 2.000 0.8502 -3.4250 0.9209 +18056TIP3 OH2 9559 5.907 9.513 22.486 -0.1570 -0.7023 -0.4128 +18056TIP3 H1 9560 5.967 9.523 22.413 0.3160 1.2342 0.1941 +18056TIP3 H2 9561 5.820 9.507 22.446 0.2161 -1.0782 -1.1769 +18057TIP3 OH2 9562 11.151 0.278 21.054 0.4371 -1.2004 -0.2988 +18057TIP3 H1 9563 11.224 0.270 20.992 1.1811 -0.1354 0.4224 +18057TIP3 H2 9564 11.100 0.352 21.021 1.1462 -0.2658 0.6482 +18058TIP3 OH2 9565 11.649 10.302 3.694 0.0870 -0.5807 0.2366 +18058TIP3 H1 9566 11.674 10.306 3.787 -0.3980 0.8520 0.3234 +18058TIP3 H2 9567 11.600 10.383 3.679 -0.6736 -1.2565 -1.0412 +18059TIP3 OH2 9568 5.047 4.028 6.714 0.3750 -0.2008 0.0921 +18059TIP3 H1 9569 4.965 3.982 6.730 0.0241 -0.3394 -1.8887 +18059TIP3 H2 9570 5.020 4.115 6.683 0.9019 -0.6474 -1.7525 +18060TIP3 OH2 9571 5.714 6.512 21.264 -0.3465 0.3641 -0.2115 +18060TIP3 H1 9572 5.788 6.548 21.314 0.3384 0.6040 -1.3660 +18060TIP3 H2 9573 5.658 6.587 21.247 -0.2914 0.3848 -0.2974 +18061TIP3 OH2 9574 0.229 3.513 23.305 1.0414 -0.5849 0.1393 +18061TIP3 H1 9575 0.314 3.556 23.311 0.1398 1.1704 0.9640 +18061TIP3 H2 9576 0.178 3.569 23.247 -0.8510 0.7356 2.9232 +18062TIP3 OH2 9577 4.817 11.661 1.036 0.3242 -0.1870 -0.0490 +18062TIP3 H1 9578 4.786 11.594 1.098 -1.5212 1.7995 1.3359 +18062TIP3 H2 9579 4.890 11.703 1.081 -0.1322 0.3504 0.2020 +18063TIP3 OH2 9580 2.805 2.702 23.110 -0.4622 0.6622 -0.6377 +18063TIP3 H1 9581 2.880 2.743 23.067 -0.4912 -0.2550 -1.6160 +18063TIP3 H2 9582 2.731 2.759 23.089 0.2340 2.7620 2.1101 +18064TIP3 OH2 9583 7.480 2.914 21.226 0.4136 0.4239 -0.4508 +18064TIP3 H1 9584 7.512 2.988 21.278 2.6883 1.1398 -2.6828 +18064TIP3 H2 9585 7.385 2.920 21.233 0.5789 1.2608 2.4568 +18065TIP3 OH2 9586 6.079 9.366 20.974 0.0091 -0.1845 0.0384 +18065TIP3 H1 9587 6.053 9.423 21.046 0.8753 -1.0485 1.0669 +18065TIP3 H2 9588 6.029 9.398 20.899 -1.3150 0.4122 1.1291 +18066TIP3 OH2 9589 2.320 7.943 20.494 -0.0887 -0.1095 -0.7603 +18066TIP3 H1 9590 2.305 7.954 20.400 1.5102 -2.3459 -1.3306 +18066TIP3 H2 9591 2.399 7.994 20.512 -0.3803 0.2975 -0.5962 +18067TIP3 OH2 9592 5.847 11.235 3.242 -0.0792 0.0647 0.0641 +18067TIP3 H1 9593 5.786 11.279 3.301 0.5131 0.7705 0.1653 +18067TIP3 H2 9594 5.925 11.221 3.294 0.8712 1.7209 -0.8463 +18068TIP3 OH2 9595 11.173 10.136 2.895 0.0793 0.1793 0.3712 +18068TIP3 H1 9596 11.189 10.188 2.973 0.3413 0.1300 0.3507 +18068TIP3 H2 9597 11.103 10.076 2.920 1.5676 -1.2746 1.2475 +18069TIP3 OH2 9598 4.914 3.637 1.916 0.1291 -0.1052 -0.6214 +18069TIP3 H1 9599 4.819 3.647 1.920 0.0954 -0.5035 -0.2567 +18069TIP3 H2 9600 4.931 3.553 1.960 0.7406 0.4799 0.3060 +18070TIP3 OH2 9601 0.300 11.037 22.856 0.0803 -0.4411 -0.1290 +18070TIP3 H1 9602 0.332 10.969 22.796 0.4611 -0.4767 0.1082 +18070TIP3 H2 9603 0.366 11.106 22.850 -0.2184 -0.1625 -0.2400 +18071TIP3 OH2 9604 3.712 10.973 1.374 -0.3190 0.6426 -0.2888 +18071TIP3 H1 9605 3.792 10.990 1.424 -0.5115 0.0028 0.2524 +18071TIP3 H2 9606 3.743 10.942 1.289 0.0353 -0.9235 0.3753 +18072TIP3 OH2 9607 11.037 1.489 1.937 -0.4300 0.3287 0.3304 +18072TIP3 H1 9608 11.086 1.408 1.926 -0.0162 0.4710 1.0916 +18072TIP3 H2 9609 10.999 1.483 2.025 -1.1913 0.5315 0.0215 +18073TIP3 OH2 9610 3.753 7.840 22.964 0.2852 -0.1471 -0.3308 +18073TIP3 H1 9611 3.708 7.836 23.048 -0.4684 -0.3815 -0.7365 +18073TIP3 H2 9612 3.833 7.790 22.977 0.9246 1.0709 0.6807 +18074TIP3 OH2 9613 8.121 1.323 7.931 0.2382 -0.3617 -0.0136 +18074TIP3 H1 9614 8.087 1.234 7.942 0.8212 -0.8549 -1.7633 +18074TIP3 H2 9615 8.192 1.313 7.866 -0.9801 1.6337 -1.7704 +18075TIP3 OH2 9616 5.153 3.040 21.881 -0.2597 0.5184 0.2240 +18075TIP3 H1 9617 5.154 3.135 21.892 -0.2433 0.3846 1.4509 +18075TIP3 H2 9618 5.211 3.006 21.949 1.0154 -0.3046 -1.2040 +18076TIP3 OH2 9619 7.864 3.472 20.261 -0.1257 -0.4422 0.6901 +18076TIP3 H1 9620 7.797 3.435 20.205 -0.8514 2.3116 -0.4267 +18076TIP3 H2 9621 7.947 3.451 20.217 -0.6486 1.1496 -1.1862 +18077TIP3 OH2 9622 6.000 3.699 2.116 -0.2474 -0.2533 -0.0160 +18077TIP3 H1 9623 5.905 3.697 2.116 -0.2492 -0.3448 -0.7136 +18077TIP3 H2 9624 6.025 3.702 2.024 0.4211 0.0555 0.1638 +18078TIP3 OH2 9625 0.046 10.713 1.891 -0.1404 -0.1244 -0.1341 +18078TIP3 H1 9626 0.082 10.693 1.805 0.4770 -0.6609 0.2366 +18078TIP3 H2 9627 -0.049 10.708 1.879 -0.0477 -1.5931 -0.4863 +18079TIP3 OH2 9628 3.152 5.181 11.719 -0.3638 -0.3520 0.5841 +18079TIP3 H1 9629 3.175 5.256 11.665 1.4312 1.2397 3.3076 +18079TIP3 H2 9630 3.070 5.206 11.761 0.5503 0.4423 1.9677 +18080TIP3 OH2 9631 10.009 8.744 20.970 0.6208 0.7484 -0.3027 +18080TIP3 H1 9632 10.049 8.720 20.887 0.5927 4.0171 -1.3832 +18080TIP3 H2 9633 9.922 8.777 20.947 0.4295 1.2960 1.0922 +18081TIP3 OH2 9634 11.187 2.777 14.694 -0.2811 0.0806 0.2061 +18081TIP3 H1 9635 11.136 2.747 14.619 0.5680 0.9118 -0.7537 +18081TIP3 H2 9636 11.180 2.873 14.690 1.5466 0.2381 -0.1415 +18082TIP3 OH2 9637 3.094 9.056 2.419 -0.2450 -0.3901 -0.1488 +18082TIP3 H1 9638 3.033 9.029 2.351 -0.1992 0.3772 -0.4953 +18082TIP3 H2 9639 3.038 9.074 2.495 -0.5044 0.7682 -0.6047 +18083TIP3 OH2 9640 5.001 3.549 2.266 0.1401 0.1509 -0.1327 +18083TIP3 H1 9641 5.006 3.597 2.348 1.1222 1.5725 -0.9723 +18083TIP3 H2 9642 5.067 3.591 2.210 -1.2726 -0.0093 -2.0238 +18084TIP3 OH2 9643 1.357 6.387 3.181 -0.7877 -0.4452 0.3307 +18084TIP3 H1 9644 1.297 6.398 3.254 -0.3084 -0.1549 0.6879 +18084TIP3 H2 9645 1.339 6.462 3.124 -0.3219 0.0048 0.7614 +18085TIP3 OH2 9646 6.732 5.175 7.964 0.6167 0.5539 -0.2781 +18085TIP3 H1 9647 6.649 5.129 7.973 0.9355 -0.0992 -0.5724 +18085TIP3 H2 9648 6.746 5.181 7.870 0.1919 1.9893 -0.2662 +18086TIP3 OH2 9649 4.738 2.805 0.975 -0.1550 0.9692 -0.2132 +18086TIP3 H1 9650 4.776 2.765 1.054 1.1204 1.5310 -0.5227 +18086TIP3 H2 9651 4.776 2.893 0.972 -0.5218 1.1016 -1.2274 +18087TIP3 OH2 9652 9.354 8.769 1.725 -0.7836 -0.0378 0.3038 +18087TIP3 H1 9653 9.284 8.771 1.789 -0.0489 -0.1499 1.1248 +18087TIP3 H2 9654 9.428 8.812 1.768 -0.1742 -0.4059 -0.3398 +18088TIP3 OH2 9655 10.083 5.480 2.180 -0.4791 -0.0645 -0.0958 +18088TIP3 H1 9656 10.149 5.459 2.246 -0.3689 -0.0953 -0.2138 +18088TIP3 H2 9657 10.121 5.553 2.130 -0.8031 0.3337 0.2310 +18089TIP3 OH2 9658 2.290 7.455 20.191 -0.1875 0.5387 -0.4134 +18089TIP3 H1 9659 2.199 7.431 20.206 -0.1143 1.0860 1.0934 +18089TIP3 H2 9660 2.291 7.551 20.196 0.8549 0.4965 2.5565 +18090TIP3 OH2 9661 5.049 3.442 22.162 0.1131 -0.5587 -0.0995 +18090TIP3 H1 9662 5.143 3.454 22.151 -0.1766 2.0600 -0.2815 +18090TIP3 H2 9663 5.024 3.506 22.228 -1.6388 -0.8420 -0.4339 +18091TIP3 OH2 9664 1.902 6.899 3.308 0.1393 0.0088 0.0993 +18091TIP3 H1 9665 1.857 6.826 3.267 -0.6946 1.3255 -1.4331 +18091TIP3 H2 9666 1.833 6.961 3.330 0.4897 -0.7306 3.9037 +18092TIP3 OH2 9667 5.072 5.588 21.575 -0.1581 0.1405 0.4774 +18092TIP3 H1 9668 5.003 5.554 21.518 1.2278 -0.9625 -0.6513 +18092TIP3 H2 9669 5.031 5.658 21.625 -1.8394 0.1001 -0.7763 +18093TIP3 OH2 9670 8.882 5.594 20.368 -0.1692 -0.3914 0.1082 +18093TIP3 H1 9671 8.852 5.684 20.361 -0.4633 -0.3546 1.5026 +18093TIP3 H2 9672 8.940 5.594 20.445 -0.4193 -1.4436 0.3111 +18094TIP3 OH2 9673 0.885 7.563 21.777 -0.1457 0.0523 -1.1727 +18094TIP3 H1 9674 0.815 7.592 21.719 -0.2734 1.0530 -0.5428 +18094TIP3 H2 9675 0.851 7.578 21.865 -0.0411 -1.6560 -0.8233 +18095TIP3 OH2 9676 1.712 2.662 3.232 0.5487 -0.6113 0.3290 +18095TIP3 H1 9677 1.788 2.603 3.231 0.2505 -1.0125 -1.2962 +18095TIP3 H2 9678 1.750 2.750 3.227 0.9245 -0.7567 0.5399 +18096TIP3 OH2 9679 1.646 9.383 20.233 0.6463 -0.9012 0.5501 +18096TIP3 H1 9680 1.652 9.402 20.140 -2.6656 -0.2359 0.3420 +18096TIP3 H2 9681 1.602 9.460 20.270 -2.7287 -3.1586 1.7006 +18097TIP3 OH2 9682 5.718 6.631 2.447 -0.1407 -0.0066 -0.1114 +18097TIP3 H1 9683 5.709 6.649 2.353 1.7339 -1.4619 -0.6427 +18097TIP3 H2 9684 5.802 6.670 2.470 -0.7491 0.6407 1.0741 +18098TIP3 OH2 9685 1.286 4.879 20.054 -0.5455 0.0687 -0.2190 +18098TIP3 H1 9686 1.380 4.890 20.064 -0.4922 -0.0908 -0.5495 +18098TIP3 H2 9687 1.266 4.800 20.104 -0.7381 0.9207 1.0993 +18099TIP3 OH2 9688 2.198 10.975 22.400 0.1937 0.2082 0.4722 +18099TIP3 H1 9689 2.204 11.059 22.446 0.5535 1.3969 -1.6488 +18099TIP3 H2 9690 2.254 10.985 22.323 -2.2409 -0.7722 -1.5614 +18100TIP3 OH2 9691 3.941 6.127 1.120 -0.2156 -0.3556 -0.0133 +18100TIP3 H1 9692 3.987 6.192 1.173 -1.0704 0.2158 0.0466 +18100TIP3 H2 9693 3.977 6.137 1.032 -0.5214 0.3847 -0.0608 +18101TIP3 OH2 9694 6.095 3.616 4.359 -0.0394 -0.0976 -0.2617 +18101TIP3 H1 9695 6.102 3.688 4.422 -1.9305 0.1875 -0.3256 +18101TIP3 H2 9696 6.060 3.657 4.280 1.1683 -0.6785 -1.1306 +18102TIP3 OH2 9697 2.016 1.134 21.485 0.7313 -0.2122 0.7031 +18102TIP3 H1 9698 2.014 1.050 21.530 -1.5383 -0.6535 -0.0914 +18102TIP3 H2 9699 2.008 1.199 21.556 0.5075 -0.7486 1.1768 +18103TIP3 OH2 9700 4.466 7.728 3.149 -0.0630 0.0873 0.6510 +18103TIP3 H1 9701 4.540 7.722 3.088 0.7137 -2.4578 1.7287 +18103TIP3 H2 9702 4.394 7.685 3.103 -0.4200 1.0099 0.3105 +18104TIP3 OH2 9703 4.584 11.308 1.958 -0.0565 -0.3757 -0.2556 +18104TIP3 H1 9704 4.510 11.248 1.972 0.2717 -0.7447 -0.0773 +18104TIP3 H2 9705 4.589 11.358 2.040 0.5969 -1.1413 0.1958 +18105TIP3 OH2 9706 5.493 6.993 0.721 -0.3872 0.1800 0.6072 +18105TIP3 H1 9707 5.449 6.914 0.754 -0.0524 -0.7372 -1.0681 +18105TIP3 H2 9708 5.438 7.065 0.753 -1.1101 -0.7525 1.5557 +18106TIP3 OH2 9709 5.976 6.735 0.500 0.4161 0.3418 -0.5533 +18106TIP3 H1 9710 5.931 6.773 0.425 -0.9933 -1.8597 -0.9020 +18106TIP3 H2 9711 6.068 6.732 0.473 -0.0019 -0.0381 -2.0656 +18107TIP3 OH2 9712 6.469 9.254 0.930 0.2249 0.2067 0.2777 +18107TIP3 H1 9713 6.383 9.290 0.951 0.7432 1.0309 1.0744 +18107TIP3 H2 9714 6.498 9.305 0.854 -0.4081 -0.7751 -0.6481 +18108TIP3 OH2 9715 11.101 7.072 23.001 0.0117 -0.0977 -0.1945 +18108TIP3 H1 9716 11.168 7.132 22.969 0.0895 -0.3885 -0.5946 +18108TIP3 H2 9717 11.142 6.985 22.994 0.2268 -0.1290 1.1998 +18109TIP3 OH2 9718 3.935 4.575 21.642 0.1115 -0.3563 0.1544 +18109TIP3 H1 9719 4.013 4.521 21.637 0.2825 -0.4083 2.3283 +18109TIP3 H2 9720 3.967 4.665 21.630 0.2165 -0.5062 -0.7611 +18110TIP3 OH2 9721 1.526 9.928 1.999 0.1321 -0.1924 -0.4900 +18110TIP3 H1 9722 1.520 10.020 1.974 0.9919 -0.4364 -1.6672 +18110TIP3 H2 9723 1.607 9.921 2.049 -0.3352 -0.1827 0.2999 +18111TIP3 OH2 9724 3.596 8.778 4.055 -0.0980 -0.2875 0.1978 +18111TIP3 H1 9725 3.609 8.690 4.089 3.2748 0.7396 2.0282 +18111TIP3 H2 9726 3.546 8.823 4.124 0.9248 0.0125 0.7676 +18112TIP3 OH2 9727 8.405 10.543 3.217 0.3146 -0.1042 -0.2346 +18112TIP3 H1 9728 8.456 10.494 3.282 -1.0654 0.0304 1.0030 +18112TIP3 H2 9729 8.390 10.628 3.258 2.0454 1.1725 -2.0544 +18113TIP3 OH2 9730 3.016 5.558 22.399 -0.8082 -0.4894 0.2631 +18113TIP3 H1 9731 3.024 5.520 22.311 -0.4890 -1.0253 0.5219 +18113TIP3 H2 9732 3.002 5.482 22.456 -0.1386 -0.2247 0.7880 +18114TIP3 OH2 9733 1.805 9.414 1.143 -0.3282 0.5031 -0.2910 +18114TIP3 H1 9734 1.762 9.329 1.134 0.7351 -0.2586 1.2796 +18114TIP3 H2 9735 1.892 9.401 1.106 -1.2661 2.0086 -3.3715 +18115TIP3 OH2 9736 6.465 6.257 3.971 0.0207 0.2095 0.2387 +18115TIP3 H1 9737 6.385 6.216 3.937 -1.2323 0.8537 2.2345 +18115TIP3 H2 9738 6.536 6.206 3.931 -1.3755 -0.8883 -0.9955 +18116TIP3 OH2 9739 1.419 8.931 3.400 -0.5297 0.1537 0.0290 +18116TIP3 H1 9740 1.447 8.893 3.317 -0.6903 1.3258 -0.5684 +18116TIP3 H2 9741 1.500 8.938 3.451 -0.1185 1.1351 -0.7264 +18117TIP3 OH2 9742 11.661 5.137 20.191 -0.1800 -0.6376 0.4196 +18117TIP3 H1 9743 11.670 5.104 20.102 -0.5827 2.8508 -1.0919 +18117TIP3 H2 9744 11.597 5.079 20.232 -1.9014 -0.9372 -2.4121 +18118TIP3 OH2 9745 3.695 2.866 11.363 -0.1950 -0.3032 0.2015 +18118TIP3 H1 9746 3.702 2.798 11.430 0.5608 1.0945 1.6205 +18118TIP3 H2 9747 3.767 2.848 11.302 1.1530 0.2337 1.5771 +18119TIP3 OH2 9748 7.168 7.057 1.857 0.3399 -0.1057 0.5662 +18119TIP3 H1 9749 7.074 7.070 1.846 0.5644 1.1311 -0.0210 +18119TIP3 H2 9750 7.208 7.135 1.820 1.5692 -0.0496 1.9240 +18120TIP3 OH2 9751 9.983 0.827 21.828 -0.0584 -0.1428 0.3697 +18120TIP3 H1 9752 9.929 0.776 21.888 -1.8335 1.5723 0.3467 +18120TIP3 H2 9753 9.980 0.778 21.746 -1.2614 -0.3252 0.4951 +18121TIP3 OH2 9754 9.268 7.105 20.931 0.1473 0.3849 -0.1748 +18121TIP3 H1 9755 9.296 7.080 20.842 4.9747 1.2831 0.8157 +18121TIP3 H2 9756 9.271 7.023 20.981 1.3595 0.4959 -0.0455 +18122TIP3 OH2 9757 0.036 3.989 23.241 -0.3439 0.5459 0.7156 +18122TIP3 H1 9758 0.066 3.955 23.325 2.0484 1.5553 0.3676 +18122TIP3 H2 9759 0.114 4.032 23.203 -1.5107 0.7194 -1.7052 +18123TIP3 OH2 9760 5.248 2.371 19.267 -0.0509 -0.3118 -0.1158 +18123TIP3 H1 9761 5.193 2.336 19.197 2.6063 -1.0184 -1.9917 +18123TIP3 H2 9762 5.337 2.356 19.238 1.2119 0.8003 2.7649 +18124TIP3 OH2 9763 9.899 1.008 0.098 0.1349 0.2724 -0.4083 +18124TIP3 H1 9764 9.982 1.043 0.063 0.9364 -1.7751 -0.6944 +18124TIP3 H2 9765 9.883 1.060 0.177 1.7573 0.6665 -0.2947 +18125TIP3 OH2 9766 7.513 3.179 21.337 0.5165 -0.4421 0.6091 +18125TIP3 H1 9767 7.574 3.201 21.267 -0.1654 -1.0982 -0.2165 +18125TIP3 H2 9768 7.492 3.263 21.378 -2.4395 0.7497 -2.7957 +18126TIP3 OH2 9769 4.903 5.632 2.005 -0.0140 0.1951 0.3310 +18126TIP3 H1 9770 4.810 5.653 1.999 -0.2659 -0.8439 0.3346 +18126TIP3 H2 9771 4.907 5.565 2.074 0.5465 -0.7995 -0.6533 +18127TIP3 OH2 9772 10.371 3.785 11.350 0.7368 0.2513 -0.5735 +18127TIP3 H1 9773 10.363 3.695 11.381 1.0246 1.1250 2.3625 +18127TIP3 H2 9774 10.364 3.779 11.255 -1.0257 -2.6446 -0.3608 +18128TIP3 OH2 9775 7.642 2.627 0.709 0.2336 0.5537 -0.3755 +18128TIP3 H1 9776 7.554 2.618 0.746 0.6509 -1.3355 0.2483 +18128TIP3 H2 9777 7.650 2.720 0.691 -2.0345 0.7302 -0.8087 +18129TIP3 OH2 9778 7.254 5.244 20.442 0.6361 0.6325 -0.2344 +18129TIP3 H1 9779 7.219 5.333 20.436 0.6821 0.5281 -3.7133 +18129TIP3 H2 9780 7.300 5.231 20.360 -0.6617 -3.1605 -0.5225 +18130TIP3 OH2 9781 1.276 1.113 0.350 0.1479 0.3247 -0.1699 +18130TIP3 H1 9782 1.348 1.138 0.293 -0.7672 0.8556 -1.1362 +18130TIP3 H2 9783 1.214 1.186 0.343 -0.6139 -0.2525 0.4020 +18131TIP3 OH2 9784 6.800 2.364 12.797 0.1299 0.1142 -0.2934 +18131TIP3 H1 9785 6.894 2.354 12.783 0.3738 0.4761 1.0230 +18131TIP3 H2 9786 6.789 2.456 12.820 -0.8087 0.5673 -2.2629 +18132TIP3 OH2 9787 1.654 10.393 21.454 0.3926 -0.3108 0.0551 +18132TIP3 H1 9788 1.670 10.305 21.489 -0.5357 -0.0563 1.1855 +18132TIP3 H2 9789 1.604 10.378 21.374 -1.7480 -0.7912 1.3963 +18133TIP3 OH2 9790 1.000 1.810 11.425 0.3036 -0.2823 -0.4954 +18133TIP3 H1 9791 0.957 1.761 11.495 -0.5560 0.1247 -0.7204 +18133TIP3 H2 9792 0.991 1.753 11.348 2.8163 -1.5404 0.0576 +18134TIP3 OH2 9793 6.803 2.669 22.460 -0.1160 -0.5588 -0.1022 +18134TIP3 H1 9794 6.896 2.646 22.466 -0.0694 0.0227 2.5883 +18134TIP3 H2 9795 6.763 2.595 22.414 1.6179 -0.9516 -1.0514 +18135TIP3 OH2 9796 11.524 0.502 21.275 -0.7206 -0.2780 0.1342 +18135TIP3 H1 9797 11.536 0.597 21.272 -0.4758 -0.2886 0.6534 +18135TIP3 H2 9798 11.549 0.472 21.188 0.4867 -0.0107 0.3683 +18136TIP3 OH2 9799 2.987 7.216 19.355 -0.0915 -0.2423 -0.1492 +18136TIP3 H1 9800 3.075 7.252 19.339 -0.6547 0.9182 -0.6903 +18136TIP3 H2 9801 2.942 7.225 19.272 -0.7788 -0.7096 0.1681 +18137TIP3 OH2 9802 2.916 6.613 21.939 0.4392 0.5386 0.1459 +18137TIP3 H1 9803 2.824 6.612 21.967 0.0302 -1.6721 -0.9970 +18137TIP3 H2 9804 2.938 6.521 21.927 2.3567 1.0938 -1.0452 +18138TIP3 OH2 9805 8.343 10.417 23.556 0.0424 0.1056 0.0073 +18138TIP3 H1 9806 8.354 10.343 23.495 0.7378 0.6925 -0.5924 +18138TIP3 H2 9807 8.258 10.401 23.597 -1.2205 0.5540 -2.3153 +18139TIP3 OH2 9808 11.473 11.045 1.176 -0.1604 -0.1533 -0.1991 +18139TIP3 H1 9809 11.496 10.995 1.097 2.7924 -0.5035 0.7671 +18139TIP3 H2 9810 11.452 11.133 1.143 -0.9120 -0.7984 -1.5252 +18140TIP3 OH2 9811 4.022 0.284 15.592 -0.2233 -0.0701 0.3093 +18140TIP3 H1 9812 4.040 0.341 15.517 0.8578 -3.3242 -2.1440 +18140TIP3 H2 9813 3.940 0.240 15.569 -0.8981 0.2478 2.0039 +18141TIP3 OH2 9814 8.793 6.658 1.238 0.3103 -0.4044 0.1575 +18141TIP3 H1 9815 8.792 6.567 1.267 1.4822 -0.2618 0.6846 +18141TIP3 H2 9816 8.712 6.696 1.273 -0.0622 -1.1718 0.1397 +18142TIP3 OH2 9817 8.600 7.804 0.204 -0.0280 -0.0833 0.0228 +18142TIP3 H1 9818 8.529 7.741 0.206 -0.8788 0.7830 -1.5162 +18142TIP3 H2 9819 8.673 7.757 0.164 -0.8546 0.0746 -1.7327 +18143TIP3 OH2 9820 2.375 3.492 2.914 -0.0688 0.3141 -0.3005 +18143TIP3 H1 9821 2.327 3.504 2.996 0.0527 -0.7668 -0.0698 +18143TIP3 H2 9822 2.307 3.496 2.847 -0.2902 0.2393 -0.0834 +18144TIP3 OH2 9823 1.751 0.562 3.242 -1.2391 -0.6807 -0.4340 +18144TIP3 H1 9824 1.708 0.647 3.256 1.9671 1.1270 -0.4368 +18144TIP3 H2 9825 1.730 0.512 3.321 -1.5369 0.9261 0.5653 +18145TIP3 OH2 9826 3.316 0.167 2.218 -0.1172 0.5083 -0.1667 +18145TIP3 H1 9827 3.294 0.260 2.206 1.6567 1.2384 1.4792 +18145TIP3 H2 9828 3.346 0.162 2.309 -1.0855 -1.9116 0.0895 +18146TIP3 OH2 9829 7.740 2.864 2.404 -0.5262 -0.1374 0.0080 +18146TIP3 H1 9830 7.689 2.797 2.450 -1.1786 1.0194 1.0292 +18146TIP3 H2 9831 7.814 2.883 2.462 -1.0667 0.9524 0.3753 +18147TIP3 OH2 9832 2.691 2.045 10.671 -0.5187 0.2323 -0.4820 +18147TIP3 H1 9833 2.707 1.997 10.753 -0.8685 -0.3483 -0.7476 +18147TIP3 H2 9834 2.756 2.010 10.610 -0.3694 0.5425 -0.4999 +18148TIP3 OH2 9835 7.056 3.001 11.584 0.0327 -0.2598 0.0831 +18148TIP3 H1 9836 7.069 3.022 11.677 -0.2943 -1.9454 0.5415 +18148TIP3 H2 9837 7.145 2.994 11.549 0.1666 -0.2294 0.4081 +18149TIP3 OH2 9838 3.951 6.665 21.922 -0.2711 0.1896 -0.2898 +18149TIP3 H1 9839 3.922 6.633 22.008 -1.0457 -3.5558 -1.7674 +18149TIP3 H2 9840 3.997 6.591 21.883 -0.3616 1.5859 -3.2948 +18150TIP3 OH2 9841 -0.013 11.025 20.879 -0.2956 -0.0009 -0.1526 +18150TIP3 H1 9842 -0.003 11.032 20.784 -1.0852 -1.5024 -0.3793 +18150TIP3 H2 9843 0.076 11.010 20.912 0.0413 0.9449 -0.5882 +18151TIP3 OH2 9844 0.550 9.212 20.649 -0.2671 -0.0684 0.3669 +18151TIP3 H1 9845 0.472 9.268 20.642 -1.1514 -1.1003 1.4437 +18151TIP3 H2 9846 0.538 9.165 20.732 0.5748 -1.6141 -0.3388 +18152TIP3 OH2 9847 0.723 0.663 21.085 -0.1428 0.1070 0.7031 +18152TIP3 H1 9848 0.682 0.741 21.122 0.3863 0.1613 1.1972 +18152TIP3 H2 9849 0.684 0.590 21.133 -1.9997 -0.1067 -1.0031 +18153TIP3 OH2 9850 4.518 7.476 0.348 0.1748 -0.2361 0.6245 +18153TIP3 H1 9851 4.613 7.474 0.358 0.2527 0.7819 0.1982 +18153TIP3 H2 9852 4.501 7.552 0.291 -0.7616 -1.4772 -0.8177 +18154TIP3 OH2 9853 7.123 7.670 20.649 0.0639 0.2489 0.0280 +18154TIP3 H1 9854 7.044 7.715 20.619 0.6863 -0.4183 -2.9133 +18154TIP3 H2 9855 7.151 7.720 20.726 -2.3192 1.4290 0.2347 +18155TIP3 OH2 9856 5.052 9.097 9.448 -0.1201 -0.1173 -0.9430 +18155TIP3 H1 9857 5.131 9.109 9.394 0.2323 -0.7026 -0.5629 +18155TIP3 H2 9858 5.036 9.184 9.485 0.0231 0.1344 -1.4630 +18156TIP3 OH2 9859 8.997 7.048 4.725 0.6214 -0.0313 0.1524 +18156TIP3 H1 9860 8.918 7.090 4.759 -1.0573 -1.4606 -1.7096 +18156TIP3 H2 9861 9.006 6.967 4.776 0.7831 0.0357 0.2329 +18157TIP3 OH2 9862 6.433 6.516 10.506 -0.3236 -0.0640 0.2792 +18157TIP3 H1 9863 6.492 6.442 10.520 1.3799 1.0697 -0.5867 +18157TIP3 H2 9864 6.383 6.492 10.428 0.6505 -0.0758 -0.3627 +18158TIP3 OH2 9865 10.508 4.318 22.592 0.0125 -0.2918 0.3369 +18158TIP3 H1 9866 10.429 4.372 22.583 0.2521 0.5524 2.5887 +18158TIP3 H2 9867 10.494 4.244 22.533 -1.4316 0.9923 -1.0014 +18159TIP3 OH2 9868 10.765 7.198 22.465 0.1139 -0.0746 0.0710 +18159TIP3 H1 9869 10.750 7.118 22.416 -0.2849 -0.9212 1.5128 +18159TIP3 H2 9870 10.860 7.204 22.475 0.1165 -0.6644 0.4183 +18160TIP3 OH2 9871 9.320 10.246 2.737 -0.2660 0.7097 0.1675 +18160TIP3 H1 9872 9.347 10.336 2.754 -1.0650 0.6234 2.0992 +18160TIP3 H2 9873 9.366 10.194 2.801 0.9412 -0.4373 -1.5555 +18161TIP3 OH2 9874 3.542 8.156 0.665 0.6033 0.3929 -0.4229 +18161TIP3 H1 9875 3.534 8.197 0.578 0.6388 1.5508 0.0991 +18161TIP3 H2 9876 3.535 8.229 0.726 3.0106 -0.0323 0.4887 +18162TIP3 OH2 9877 1.938 8.626 21.741 0.1843 0.1745 0.2945 +18162TIP3 H1 9878 1.987 8.545 21.757 0.4870 0.0383 -1.2538 +18162TIP3 H2 9879 1.999 8.696 21.764 -0.3234 0.0125 2.3650 +18163TIP3 OH2 9880 0.840 0.560 11.177 0.1293 -0.3424 -0.0671 +18163TIP3 H1 9881 0.759 0.556 11.126 1.9288 1.4202 -3.4016 +18163TIP3 H2 9882 0.829 0.637 11.233 -0.4705 -0.0592 -0.5629 +18164TIP3 OH2 9883 6.137 6.136 1.915 0.5250 -0.4659 -0.0793 +18164TIP3 H1 9884 6.099 6.054 1.945 -0.7294 0.5369 1.2057 +18164TIP3 H2 9885 6.066 6.180 1.869 1.3631 -0.3290 -1.3003 +18165TIP3 OH2 9886 2.602 2.155 22.449 -0.1810 -0.1789 -0.6407 +18165TIP3 H1 9887 2.604 2.113 22.535 -1.0369 -0.6135 -0.8241 +18165TIP3 H2 9888 2.588 2.248 22.468 1.4079 0.0041 -0.2477 +18166TIP3 OH2 9889 10.383 11.304 22.779 -1.0176 -0.2341 -0.2694 +18166TIP3 H1 9890 10.385 11.330 22.871 -1.1572 1.8026 -0.7948 +18166TIP3 H2 9891 10.310 11.242 22.773 -0.1492 -1.4789 1.2138 +18167TIP3 OH2 9892 3.410 4.927 2.173 0.3376 0.2727 0.0990 +18167TIP3 H1 9893 3.422 4.951 2.264 -0.0056 0.7773 0.0178 +18167TIP3 H2 9894 3.397 5.010 2.127 1.4074 0.0931 -0.5562 +18168TIP3 OH2 9895 8.358 6.626 22.737 -0.0758 -0.0359 0.2793 +18168TIP3 H1 9896 8.452 6.639 22.749 0.1832 -0.7674 -0.7963 +18168TIP3 H2 9897 8.342 6.538 22.771 -0.3305 0.0205 0.3036 +18169TIP3 OH2 9898 1.330 9.848 3.059 0.5057 -0.0317 0.4794 +18169TIP3 H1 9899 1.295 9.934 3.082 1.3782 0.3143 0.5603 +18169TIP3 H2 9900 1.279 9.820 2.984 -0.2747 0.2336 0.9011 +18170TIP3 OH2 9901 11.538 5.964 19.619 0.1677 0.6437 -0.7783 +18170TIP3 H1 9902 11.592 5.916 19.681 -0.0503 0.9352 -0.3562 +18170TIP3 H2 9903 11.503 6.038 19.670 0.2158 1.0490 -1.3198 +18171TIP3 OH2 9904 9.079 3.057 15.909 0.2211 0.2209 -0.2541 +18171TIP3 H1 9905 9.137 3.069 15.984 0.5747 1.9198 -0.7544 +18171TIP3 H2 9906 9.006 3.117 15.926 0.2422 0.5237 -1.1746 +18172TIP3 OH2 9907 0.674 1.329 21.966 0.3560 0.1826 0.4267 +18172TIP3 H1 9908 0.729 1.312 21.890 -1.2759 -1.8551 -0.4141 +18172TIP3 H2 9909 0.585 1.332 21.930 -0.4276 -0.4790 2.1960 +18173TIP3 OH2 9910 3.097 7.948 22.565 0.4159 -0.1291 -0.0203 +18173TIP3 H1 9911 3.055 8.023 22.607 0.7159 1.3877 -2.2717 +18173TIP3 H2 9912 3.036 7.923 22.496 2.1379 0.7111 -1.9384 +18174TIP3 OH2 9913 9.476 5.332 3.657 -0.1149 0.2272 0.1709 +18174TIP3 H1 9914 9.421 5.269 3.704 -0.5138 0.7758 0.4573 +18174TIP3 H2 9915 9.545 5.279 3.617 -0.9707 -0.5177 -0.3776 +18175TIP3 OH2 9916 0.674 6.096 8.217 -0.3697 0.1151 -0.5220 +18175TIP3 H1 9917 0.620 6.040 8.162 -0.7582 0.0368 -0.0712 +18175TIP3 H2 9918 0.617 6.171 8.237 -1.3321 -1.1898 2.1320 +18176TIP3 OH2 9919 4.444 4.212 19.384 0.5966 -0.6907 -0.6994 +18176TIP3 H1 9920 4.365 4.169 19.418 0.6884 -0.7697 -0.5840 +18176TIP3 H2 9921 4.447 4.188 19.292 -0.6720 1.0212 -1.2397 +18177TIP3 OH2 9922 3.665 2.489 23.554 0.1473 -0.1040 -0.3150 +18177TIP3 H1 9923 3.702 2.474 23.641 -0.9936 -1.8978 -0.1018 +18177TIP3 H2 9924 3.729 2.452 23.493 1.2879 1.7778 -0.3487 +18178TIP3 OH2 9925 6.481 4.302 0.651 -0.1167 0.1647 0.3432 +18178TIP3 H1 9926 6.470 4.261 0.566 1.4895 -0.9897 0.6286 +18178TIP3 H2 9927 6.524 4.385 0.632 -0.0036 0.0288 -0.0044 +18179TIP3 OH2 9928 4.849 11.460 14.644 0.4400 -0.3525 0.0015 +18179TIP3 H1 9929 4.821 11.437 14.556 1.2433 -0.6663 -0.1788 +18179TIP3 H2 9930 4.942 11.482 14.635 0.1872 1.0865 0.5043 +18180TIP3 OH2 9931 7.709 6.042 2.813 0.5886 -0.1575 -0.1080 +18180TIP3 H1 9932 7.637 6.023 2.752 0.6026 -0.6196 0.0143 +18180TIP3 H2 9933 7.726 6.135 2.801 1.3138 -0.4495 -1.5972 +18181TIP3 OH2 9934 6.647 7.720 20.692 0.1574 -0.1435 0.0921 +18181TIP3 H1 9935 6.579 7.653 20.695 -0.3957 0.3916 -0.1995 +18181TIP3 H2 9936 6.601 7.802 20.710 1.0040 0.0511 1.5571 +18182TIP3 OH2 9937 9.933 6.825 3.787 0.3100 -0.2713 0.0415 +18182TIP3 H1 9938 9.995 6.844 3.857 -1.4046 -1.6649 2.0564 +18182TIP3 H2 9939 9.978 6.763 3.730 1.9066 1.2487 -0.4213 +18183TIP3 OH2 9940 8.186 6.061 23.082 0.1894 0.0028 -0.0761 +18183TIP3 H1 9941 8.124 5.990 23.099 -1.3121 0.8836 -1.5183 +18183TIP3 H2 9942 8.270 6.018 23.072 -0.5764 -1.5030 -0.3247 +18184TIP3 OH2 9943 5.417 9.350 10.066 -0.4708 0.1827 -0.0105 +18184TIP3 H1 9944 5.430 9.437 10.105 -1.4104 0.5034 -0.3927 +18184TIP3 H2 9945 5.370 9.367 9.984 -0.1844 -0.6436 -0.3530 +18185TIP3 OH2 9946 5.155 9.788 23.427 0.4183 -0.1989 0.4528 +18185TIP3 H1 9947 5.214 9.781 23.352 -0.4048 1.1597 -0.3617 +18185TIP3 H2 9948 5.123 9.699 23.440 1.2112 -0.6109 -0.2818 +18186TIP3 OH2 9949 11.364 2.448 1.294 0.1753 -0.7066 -0.2203 +18186TIP3 H1 9950 11.345 2.354 1.285 0.7403 -1.1290 2.2090 +18186TIP3 H2 9951 11.353 2.465 1.388 0.0846 1.6835 -0.6062 +18187TIP3 OH2 9952 5.446 1.868 1.109 0.2706 0.7727 0.0001 +18187TIP3 H1 9953 5.410 1.953 1.083 -2.5386 -0.6039 -0.9976 +18187TIP3 H2 9954 5.464 1.823 1.027 0.3112 -0.1712 0.5128 +18188TIP3 OH2 9955 5.142 11.200 3.120 -0.2090 0.0817 0.3973 +18188TIP3 H1 9956 5.184 11.124 3.079 -1.0797 -0.0057 -0.3832 +18188TIP3 H2 9957 5.114 11.168 3.206 0.1544 -0.2345 0.4055 +18189TIP3 OH2 9958 4.882 11.189 11.477 0.8383 -0.4112 -0.3390 +18189TIP3 H1 9959 4.949 11.121 11.488 0.7163 -0.3694 0.7671 +18189TIP3 H2 9960 4.913 11.263 11.530 -0.3110 -0.5862 0.6407 +18190TIP3 OH2 9961 9.725 10.579 21.158 -0.3639 0.0210 -0.2580 +18190TIP3 H1 9962 9.700 10.610 21.070 -0.8553 0.3991 0.0081 +18190TIP3 H2 9963 9.793 10.514 21.142 1.1980 1.7075 -0.8058 +18191TIP3 OH2 9964 0.736 4.505 13.418 -0.0362 -0.7616 -0.3461 +18191TIP3 H1 9965 0.756 4.527 13.509 -1.7163 -1.2052 0.1729 +18191TIP3 H2 9966 0.667 4.566 13.393 0.2406 -0.8067 -1.2538 +18192TIP3 OH2 9967 11.621 7.504 3.274 -0.6002 0.2766 0.0084 +18192TIP3 H1 9968 11.699 7.484 3.326 -0.1542 1.7668 -0.0657 +18192TIP3 H2 9969 11.557 7.535 3.339 -1.0569 -0.6504 0.0276 +18193TIP3 OH2 9970 9.193 8.832 22.928 0.3267 0.1736 -0.4110 +18193TIP3 H1 9971 9.233 8.856 22.844 -0.9227 1.2497 -0.7307 +18193TIP3 H2 9972 9.239 8.886 22.992 1.7052 -1.0945 -0.2939 +18194TIP3 OH2 9973 7.802 5.271 22.977 0.3306 -0.2195 -0.1952 +18194TIP3 H1 9974 7.823 5.179 22.990 0.5070 -0.0913 0.5031 +18194TIP3 H2 9975 7.798 5.282 22.882 0.6606 -0.8646 -0.2911 +18195TIP3 OH2 9976 8.891 9.053 11.190 -0.1253 -0.0228 -0.4005 +18195TIP3 H1 9977 8.884 8.959 11.208 0.0730 0.0276 -0.0453 +18195TIP3 H2 9978 8.890 9.094 11.277 0.7582 0.2374 -0.5052 +18196TIP3 OH2 9979 0.784 1.061 12.053 0.5431 -0.7173 -0.2267 +18196TIP3 H1 9980 0.857 1.009 12.018 -0.5245 -0.4240 -3.0874 +18196TIP3 H2 9981 0.706 1.013 12.028 -0.3418 -0.6972 2.2573 +18197TIP3 OH2 9982 8.007 7.741 23.321 0.1528 -0.5705 -0.6003 +18197TIP3 H1 9983 8.014 7.827 23.362 -1.8465 -1.1725 1.1702 +18197TIP3 H2 9984 7.984 7.759 23.230 1.1135 0.7607 -0.6050 +18198TIP3 OH2 9985 0.219 4.480 0.054 0.2368 0.1902 -0.2032 +18198TIP3 H1 9986 0.280 4.496 0.125 0.8552 1.8799 -1.0646 +18198TIP3 H2 9987 0.153 4.548 0.063 1.1793 1.4412 -2.1136 +18199TIP3 OH2 9988 6.571 8.643 10.711 0.8005 0.1901 -0.1538 +18199TIP3 H1 9989 6.646 8.584 10.711 -0.0898 -1.0157 -1.4059 +18199TIP3 H2 9990 6.585 8.700 10.635 0.8555 0.5307 0.1080 +18200TIP3 OH2 9991 1.897 0.425 1.902 0.1312 -0.0839 -0.1832 +18200TIP3 H1 9992 1.978 0.459 1.939 0.7120 -1.3324 -0.2585 +18200TIP3 H2 9993 1.918 0.406 1.810 0.0252 -1.2234 0.0130 +18201TIP3 OH2 9994 4.287 5.708 20.248 0.1023 -0.2790 -0.5990 +18201TIP3 H1 9995 4.274 5.723 20.341 1.2498 0.7431 -0.5804 +18201TIP3 H2 9996 4.378 5.678 20.241 0.2456 0.3133 -1.4469 +18202TIP3 OH2 9997 1.740 8.349 1.048 0.5203 0.0423 0.2632 +18202TIP3 H1 9998 1.681 8.424 1.042 -0.1513 -0.2756 2.1354 +18202TIP3 H2 9999 1.816 8.383 1.096 1.7706 0.3584 -1.8259 +18203TIP3 OH210000 11.349 5.336 0.854 -0.2229 -0.6157 0.3612 +18203TIP3 H110001 11.315 5.364 0.938 0.5579 -0.0825 0.5061 +18203TIP3 H210002 11.313 5.248 0.842 -0.1028 -0.8177 1.3843 +18204TIP3 OH210003 4.533 0.673 11.147 -0.1824 -0.9568 0.1288 +18204TIP3 H110004 4.556 0.750 11.095 -0.7611 -0.9283 -0.1031 +18204TIP3 H210005 4.614 0.624 11.155 0.4149 0.1187 1.0494 +18205TIP3 OH210006 0.328 10.933 19.483 -0.7166 0.4893 -0.6410 +18205TIP3 H110007 0.421 10.953 19.499 -0.6724 0.3415 -0.7125 +18205TIP3 H210008 0.330 10.862 19.419 -0.8791 0.3059 -0.4413 +18206TIP3 OH210009 7.922 8.448 23.133 -0.6109 -0.0736 -0.0124 +18206TIP3 H110010 7.882 8.505 23.067 -1.3353 2.0141 2.0622 +18206TIP3 H210011 7.855 8.382 23.151 -0.3927 -0.6762 -1.3476 +18207TIP3 OH210012 0.651 1.241 8.768 -0.1560 0.0408 -0.1927 +18207TIP3 H110013 0.709 1.172 8.803 0.9263 1.1954 0.3591 +18207TIP3 H210014 0.702 1.280 8.696 0.2605 1.8269 1.0314 +18208TIP3 OH210015 4.675 5.699 11.663 -0.0993 0.2389 -0.0673 +18208TIP3 H110016 4.712 5.621 11.704 0.6135 0.4092 -0.3656 +18208TIP3 H210017 4.678 5.766 11.731 -0.3304 0.1141 0.0657 +18209TIP3 OH210018 10.849 9.696 3.780 0.2290 -0.1386 0.2473 +18209TIP3 H110019 10.890 9.767 3.829 -0.3074 0.3296 0.0252 +18209TIP3 H210020 10.755 9.709 3.792 0.1147 -0.5315 -0.1867 +18210TIP3 OH210021 4.276 10.678 21.005 0.4966 -0.1107 -0.1819 +18210TIP3 H110022 4.266 10.595 21.053 -1.2693 -0.0675 -0.4202 +18210TIP3 H210023 4.346 10.724 21.051 0.6435 -1.2009 0.7278 +18211TIP3 OH210024 5.560 0.939 20.920 -0.2493 0.2902 0.1553 +18211TIP3 H110025 5.508 1.018 20.926 -0.2276 0.2726 0.5915 +18211TIP3 H210026 5.608 0.935 21.003 -0.7105 -0.5008 0.3867 +18212TIP3 OH210027 7.361 5.560 22.120 0.2977 0.1111 -0.4118 +18212TIP3 H110028 7.323 5.623 22.059 2.7627 -0.0210 -2.2333 +18212TIP3 H210029 7.311 5.480 22.105 -0.0907 0.4796 -1.1885 +18213TIP3 OH210030 9.666 0.595 1.059 0.2149 -0.5964 -0.3328 +18213TIP3 H110031 9.580 0.637 1.062 -0.0728 -1.2297 0.8456 +18213TIP3 H210032 9.650 0.506 1.088 1.5993 -0.1350 2.0717 +18214TIP3 OH210033 10.572 0.282 11.076 -0.4914 -0.0883 0.0781 +18214TIP3 H110034 10.581 0.187 11.089 -0.3148 -0.1639 -0.5870 +18214TIP3 H210035 10.561 0.293 10.982 0.4195 0.6168 0.0373 +18215TIP3 OH210036 8.321 2.356 2.691 0.0462 0.1217 0.0077 +18215TIP3 H110037 8.278 2.398 2.766 -1.4446 -1.0903 -0.1117 +18215TIP3 H210038 8.414 2.372 2.705 -0.2513 0.6340 1.6889 +18216TIP3 OH210039 5.327 10.265 11.783 -0.2916 0.4991 0.4497 +18216TIP3 H110040 5.289 10.237 11.866 0.3288 0.8416 0.8581 +18216TIP3 H210041 5.351 10.357 11.797 -1.2415 0.9203 -0.4948 +18217TIP3 OH210042 9.943 5.644 19.938 -0.4688 0.3809 -0.1878 +18217TIP3 H110043 9.967 5.574 19.877 -1.3430 -0.3289 0.2708 +18217TIP3 H210044 9.884 5.701 19.888 -1.0620 -0.1158 -0.0557 +18218TIP3 OH210045 3.478 11.257 8.802 0.5294 -0.3903 0.3149 +18218TIP3 H110046 3.434 11.322 8.856 2.2830 1.0521 0.1006 +18218TIP3 H210047 3.441 11.270 8.714 -0.4547 -0.9862 0.6202 +18219TIP3 OH210048 9.923 2.581 21.097 0.4837 0.2459 0.3700 +18219TIP3 H110049 9.838 2.545 21.121 1.1562 -0.4292 1.8299 +18219TIP3 H210050 9.927 2.571 21.002 -0.9698 0.1042 0.3070 +18220TIP3 OH210051 9.104 0.329 21.450 0.2395 -0.0070 0.1689 +18220TIP3 H110052 9.050 0.264 21.405 -0.9045 0.6120 0.5944 +18220TIP3 H210053 9.051 0.356 21.525 -0.0427 2.5213 -0.8157 +18221TIP3 OH210054 6.062 7.441 3.630 -0.0906 0.6774 -0.3233 +18221TIP3 H110055 6.101 7.354 3.639 1.7104 1.6393 3.5660 +18221TIP3 H210056 6.123 7.490 3.576 2.5691 1.1537 2.7978 +18222TIP3 OH210057 10.473 8.646 12.047 0.0438 0.4107 0.1111 +18222TIP3 H110058 10.503 8.723 12.096 -1.9461 0.6309 1.1011 +18222TIP3 H210059 10.548 8.587 12.046 1.3660 2.0393 0.0121 +18223TIP3 OH210060 3.341 5.019 21.682 -0.4885 0.1828 0.6058 +18223TIP3 H110061 3.361 5.112 21.690 -0.2708 0.2478 -0.5363 +18223TIP3 H210062 3.342 4.986 21.772 0.8853 0.9789 0.9065 +18224TIP3 OH210063 4.150 1.436 9.942 0.4876 -0.4245 0.0850 +18224TIP3 H110064 4.230 1.457 9.894 -0.1027 1.0804 -0.2879 +18224TIP3 H210065 4.124 1.518 9.982 -1.8326 -0.4366 -1.2284 +18225TIP3 OH210066 1.643 6.428 3.240 0.0221 0.0431 -0.5188 +18225TIP3 H110067 1.552 6.401 3.230 -0.4284 0.1477 2.4112 +18225TIP3 H210068 1.682 6.359 3.295 1.2072 0.9262 -0.2146 +18226TIP3 OH210069 3.061 10.856 8.190 -0.4441 0.0019 0.1925 +18226TIP3 H110070 2.986 10.821 8.239 -0.3275 1.6234 1.5994 +18226TIP3 H210071 3.105 10.778 8.155 -1.0802 -1.1651 1.8902 +18227TIP3 OH210072 8.683 4.590 1.920 -0.2594 -0.1044 -0.3077 +18227TIP3 H110073 8.607 4.618 1.869 -1.1328 1.4729 1.7144 +18227TIP3 H210074 8.695 4.660 1.984 2.3721 -0.7581 0.0140 +18228TIP3 OH210075 1.577 8.002 21.326 -0.2767 0.1258 -0.0749 +18228TIP3 H110076 1.491 7.961 21.319 0.0369 -0.9210 1.5513 +18228TIP3 H210077 1.621 7.982 21.243 -1.4110 0.2585 -0.7229 +18229TIP3 OH210078 10.287 0.553 2.749 -0.4590 0.6984 0.3954 +18229TIP3 H110079 10.354 0.602 2.702 -1.5951 0.7443 -1.2571 +18229TIP3 H210080 10.320 0.464 2.752 0.8785 1.1838 2.0082 +18230TIP3 OH210081 5.396 1.672 3.037 0.1910 -0.0236 -0.2173 +18230TIP3 H110082 5.393 1.754 2.986 -0.8565 0.0342 -0.0828 +18230TIP3 H210083 5.308 1.636 3.029 0.6255 -1.1261 -0.2238 +18231TIP3 OH210084 5.617 1.059 20.634 0.3523 -0.4369 -0.6446 +18231TIP3 H110085 5.545 1.091 20.580 -0.7471 -1.5996 0.0847 +18231TIP3 H210086 5.584 1.065 20.724 -0.1491 -3.9364 -0.4623 +18232TIP3 OH210087 9.367 5.495 2.191 0.3189 0.6298 0.2892 +18232TIP3 H110088 9.332 5.449 2.267 0.0087 -0.1122 -0.2915 +18232TIP3 H210089 9.452 5.529 2.221 -0.2508 1.2500 1.2767 +18233TIP3 OH210090 2.118 10.156 21.834 -0.1981 -0.1402 -0.4255 +18233TIP3 H110091 2.194 10.112 21.874 -2.2095 -3.5230 0.0269 +18233TIP3 H210092 2.085 10.212 21.904 0.5905 -0.3583 0.1475 +18234TIP3 OH210093 9.200 6.422 21.048 0.0875 0.5384 0.6971 +18234TIP3 H110094 9.140 6.399 21.118 -0.5076 0.7806 0.2732 +18234TIP3 H210095 9.259 6.347 21.041 -0.7056 -0.0870 0.5399 +18235TIP3 OH210096 6.929 8.604 19.459 -0.0318 0.1730 0.2593 +18235TIP3 H110097 6.949 8.510 19.466 1.1183 0.3646 -0.2287 +18235TIP3 H210098 7.009 8.642 19.421 0.0951 1.5843 1.8817 +18236TIP3 OH210099 4.743 8.194 23.499 -0.6377 -0.0966 0.1239 +18236TIP3 H110100 4.721 8.242 23.419 -1.3927 1.5188 1.2324 +18236TIP3 H210101 4.670 8.133 23.511 -2.3790 2.0821 1.3600 +18237TIP3 OH210102 2.469 9.559 0.688 0.6182 -0.4001 0.2995 +18237TIP3 H110103 2.488 9.576 0.596 1.3125 0.7502 0.6317 +18237TIP3 H210104 2.435 9.470 0.689 -1.1278 0.1902 -1.2777 +18238TIP3 OH210105 7.471 9.113 20.520 0.1876 0.2349 -0.7388 +18238TIP3 H110106 7.399 9.106 20.582 1.4488 -1.0708 0.6860 +18238TIP3 H210107 7.508 9.200 20.535 -0.3116 0.4183 -0.5795 +18239TIP3 OH210108 9.928 3.418 3.198 0.4930 -0.2450 0.2712 +18239TIP3 H110109 9.954 3.505 3.169 0.4827 -0.1204 0.6398 +18239TIP3 H210110 9.922 3.424 3.293 -3.7229 0.5397 0.1554 +18240TIP3 OH210111 0.160 8.505 12.317 0.2123 0.0764 0.2947 +18240TIP3 H110112 0.068 8.498 12.294 0.0830 1.4748 0.2934 +18240TIP3 H210113 0.207 8.479 12.238 -0.2020 0.9323 -0.2411 +18241TIP3 OH210114 0.437 3.223 12.170 -0.0505 0.1175 -0.3572 +18241TIP3 H110115 0.355 3.175 12.184 0.6916 -0.4656 2.7300 +18241TIP3 H210116 0.422 3.309 12.210 0.5261 0.3857 -0.7039 +18242TIP3 OH210117 4.665 0.476 23.304 -0.1843 0.1308 0.1739 +18242TIP3 H110118 4.614 0.426 23.240 -1.1307 0.3874 0.7193 +18242TIP3 H210119 4.615 0.557 23.317 2.1608 2.1220 -2.0281 +18243TIP3 OH210120 1.920 8.562 2.984 -0.6382 -0.1247 -0.5298 +18243TIP3 H110121 1.991 8.550 3.046 -0.7498 0.6009 -0.2503 +18243TIP3 H210122 1.955 8.620 2.917 -0.9385 0.1708 -0.4350 +18244TIP3 OH210123 4.632 8.236 20.274 0.7017 1.1667 0.2709 +18244TIP3 H110124 4.629 8.328 20.247 0.2298 0.9968 -0.2663 +18244TIP3 H210125 4.722 8.224 20.306 0.4014 2.1463 1.5431 +18245TIP3 OH210126 2.913 9.007 22.877 0.3138 -0.0752 0.6024 +18245TIP3 H110127 2.933 8.952 22.953 2.4619 -2.2304 -1.3548 +18245TIP3 H210128 2.827 8.975 22.847 0.7192 -1.1591 0.5411 +18246TIP3 OH210129 0.358 11.156 4.187 0.1281 0.3553 -0.0006 +18246TIP3 H110130 0.429 11.219 4.174 -0.0269 0.4252 -0.5514 +18246TIP3 H210131 0.286 11.191 4.135 1.0008 -1.8879 -2.9852 +18247TIP3 OH210132 1.014 0.757 19.193 -0.1967 -0.2991 0.4032 +18247TIP3 H110133 1.033 0.663 19.187 0.2400 -0.1419 -1.5278 +18247TIP3 H210134 1.059 0.795 19.117 -0.0149 1.5451 1.3664 +18248TIP3 OH210135 10.298 5.323 0.835 -0.1453 -0.1052 0.5305 +18248TIP3 H110136 10.272 5.239 0.797 0.7290 0.1721 -0.7552 +18248TIP3 H210137 10.216 5.373 0.839 -0.3049 -0.1983 -0.9117 +18249TIP3 OH210138 6.188 9.813 22.668 0.3266 0.1699 0.0189 +18249TIP3 H110139 6.223 9.727 22.643 -0.5659 -0.3946 0.6301 +18249TIP3 H210140 6.251 9.847 22.732 -0.8490 -1.4288 2.1392 +18250TIP3 OH210141 3.643 11.138 3.667 0.1000 -0.3342 0.1027 +18250TIP3 H110142 3.569 11.190 3.637 0.0253 0.5157 1.6630 +18250TIP3 H210143 3.670 11.180 3.749 2.0997 -0.8322 -0.2685 +18251TIP3 OH210144 1.028 8.623 15.051 -0.6081 -0.3265 -0.2604 +18251TIP3 H110145 1.006 8.696 14.993 -0.7662 0.7742 1.1229 +18251TIP3 H210146 0.949 8.569 15.054 -1.8738 1.4795 1.5895 +18252TIP3 OH210147 10.659 1.912 9.706 -0.3177 0.0446 0.0272 +18252TIP3 H110148 10.684 1.977 9.640 0.0603 -1.5935 -1.5039 +18252TIP3 H210149 10.661 1.961 9.789 -1.8432 2.4368 -1.2407 +18253TIP3 OH210150 5.213 7.463 21.967 0.0228 -0.5639 -0.1047 +18253TIP3 H110151 5.261 7.418 22.037 0.7178 1.6727 0.9444 +18253TIP3 H210152 5.281 7.494 21.908 -0.5010 -1.5163 -1.2432 +18254TIP3 OH210153 4.036 10.673 4.158 0.6867 0.2104 -0.0727 +18254TIP3 H110154 4.120 10.628 4.166 0.2627 -0.3045 2.7207 +18254TIP3 H210155 3.975 10.619 4.208 -1.1549 1.0163 -1.3200 +18255TIP3 OH210156 7.429 6.792 19.706 0.1844 0.0613 -1.0801 +18255TIP3 H110157 7.334 6.798 19.692 0.0945 1.5190 -0.0352 +18255TIP3 H210158 7.455 6.879 19.734 1.7682 -0.4494 -0.8452 +18256TIP3 OH210159 11.514 5.730 22.595 -0.0448 0.4565 -0.1748 +18256TIP3 H110160 11.587 5.675 22.567 -0.0323 2.1058 -4.0408 +18256TIP3 H210161 11.554 5.815 22.615 -0.7156 1.1021 -1.4172 +18257TIP3 OH210162 2.341 3.889 9.874 -0.4393 -0.8077 0.2044 +18257TIP3 H110163 2.353 3.807 9.826 -1.3251 -1.4682 1.0595 +18257TIP3 H210164 2.420 3.940 9.856 1.7811 -3.1784 2.2726 +18258TIP3 OH210165 0.071 1.044 1.491 -0.5367 0.7904 0.4133 +18258TIP3 H110166 0.077 1.120 1.550 -0.3547 0.5444 0.7159 +18258TIP3 H210167 -0.017 1.011 1.504 -0.1467 0.0702 1.3943 +18259TIP3 OH210168 3.157 8.247 0.267 0.0331 -0.0824 -0.5815 +18259TIP3 H110169 3.184 8.159 0.295 -0.6905 -0.0470 0.2449 +18259TIP3 H210170 3.229 8.304 0.294 0.1562 -0.3094 -0.4278 +18260TIP3 OH210171 5.017 2.989 0.900 0.1687 -0.0761 0.4178 +18260TIP3 H110172 5.062 2.942 0.830 -1.0865 0.8421 -1.0773 +18260TIP3 H210173 5.061 3.074 0.905 0.0426 -0.0160 0.5165 +18261TIP3 OH210174 8.067 5.597 2.375 0.4748 -0.0969 0.0055 +18261TIP3 H110175 8.055 5.551 2.292 -2.2302 2.3020 -1.0957 +18261TIP3 H210176 8.150 5.644 2.365 -0.3629 1.0911 -1.9012 +18262TIP3 OH210177 9.985 9.024 1.661 -0.3811 -0.6753 -0.4080 +18262TIP3 H110178 9.910 9.048 1.606 -0.2922 0.0103 -0.2318 +18262TIP3 H210179 10.046 8.982 1.600 -1.0260 -1.5281 -0.4990 +18263TIP3 OH210180 2.730 4.656 22.094 -0.1643 0.5264 -0.0524 +18263TIP3 H110181 2.711 4.701 22.012 -3.9221 1.2266 0.9816 +18263TIP3 H210182 2.780 4.578 22.069 1.6971 2.3896 -2.5264 +18264TIP3 OH210183 6.221 2.040 22.829 0.4219 -0.8177 -0.0026 +18264TIP3 H110184 6.235 2.020 22.922 0.8214 0.6444 0.2813 +18264TIP3 H210185 6.252 1.962 22.783 -1.4518 -2.3296 1.1349 +18265TIP3 OH210186 9.483 8.966 0.340 0.2863 -0.1902 -0.1407 +18265TIP3 H110187 9.404 8.944 0.389 -0.3367 1.2751 -0.4385 +18265TIP3 H210188 9.479 8.911 0.261 0.1235 -0.8898 0.3505 +18266TIP3 OH210189 6.865 2.782 22.194 0.3512 -0.4178 0.1225 +18266TIP3 H110190 6.773 2.763 22.176 0.0586 1.5168 -0.6573 +18266TIP3 H210191 6.870 2.784 22.289 -0.9270 1.5027 0.2068 +18267TIP3 OH210192 5.465 5.975 8.487 0.0857 0.4097 0.4059 +18267TIP3 H110193 5.459 6.026 8.568 1.1182 0.8783 0.1989 +18267TIP3 H210194 5.521 5.901 8.509 0.3720 0.5403 0.1289 +18268TIP3 OH210195 5.720 1.506 0.238 -0.1212 -0.3836 0.4521 +18268TIP3 H110196 5.691 1.458 0.315 -1.7493 -1.1600 -0.5898 +18268TIP3 H210197 5.699 1.598 0.258 0.1729 -0.4796 1.2285 +18269TIP3 OH210198 0.101 6.087 0.030 -0.7101 0.0024 0.3367 +18269TIP3 H110199 0.017 6.095 -0.014 -2.1722 -0.1030 2.9073 +18269TIP3 H210200 0.094 6.144 0.106 1.2684 -0.6036 1.0479 +18270TIP3 OH210201 8.335 3.330 4.079 -0.0677 -0.4579 0.1216 +18270TIP3 H110202 8.410 3.304 4.025 0.1049 -0.2895 0.2767 +18270TIP3 H210203 8.333 3.425 4.074 -0.6087 -0.4885 -0.3213 +18271TIP3 OH210204 4.314 11.548 2.071 0.2113 0.4725 -0.1720 +18271TIP3 H110205 4.350 11.554 1.982 -0.8660 2.6766 -0.5377 +18271TIP3 H210206 4.219 11.541 2.058 -0.1123 2.3447 0.7336 +18272TIP3 OH210207 11.529 7.283 19.970 -0.0862 0.0980 0.0356 +18272TIP3 H110208 11.606 7.229 19.952 0.4943 0.7626 0.4517 +18272TIP3 H210209 11.475 7.275 19.892 -0.3128 -1.5750 0.3341 +18273TIP3 OH210210 8.805 6.050 22.971 0.1598 0.7708 -0.4232 +18273TIP3 H110211 8.809 6.004 23.055 -0.8365 -0.9763 -1.2740 +18273TIP3 H210212 8.892 6.088 22.960 0.2323 1.2270 1.4870 +18274TIP3 OH210213 0.557 11.156 3.358 0.1286 0.6183 0.0006 +18274TIP3 H110214 0.511 11.229 3.317 1.3123 1.8594 0.8222 +18274TIP3 H210215 0.491 11.115 3.414 -0.6463 0.8160 -0.7488 +18275TIP3 OH210216 10.638 3.518 0.358 -0.1062 -0.2431 0.6517 +18275TIP3 H110217 10.728 3.545 0.341 -0.5972 0.5137 -0.9918 +18275TIP3 H210218 10.645 3.431 0.397 1.3619 0.3366 1.7633 +18276TIP3 OH210219 1.963 5.389 20.790 0.7586 0.4293 -0.3820 +18276TIP3 H110220 1.881 5.357 20.828 1.5475 -0.8970 0.2658 +18276TIP3 H210221 1.991 5.458 20.850 -0.3257 1.5523 -1.1111 +18277TIP3 OH210222 8.710 8.526 19.747 0.3662 -0.5641 0.8776 +18277TIP3 H110223 8.778 8.461 19.762 -1.0418 -1.9943 1.4511 +18277TIP3 H210224 8.668 8.498 19.665 0.6788 0.4947 0.3468 +18278TIP3 OH210225 7.861 9.667 21.255 -0.3135 0.3018 -0.4304 +18278TIP3 H110226 7.910 9.601 21.207 0.9562 0.1339 1.0130 +18278TIP3 H210227 7.769 9.647 21.237 0.0486 -1.7496 -0.2033 +18279TIP3 OH210228 5.010 10.850 2.440 0.2722 0.2178 0.0218 +18279TIP3 H110229 5.084 10.901 2.407 1.0769 -0.3511 0.8787 +18279TIP3 H210230 5.044 10.761 2.446 -0.7153 -0.1864 -0.2386 +18280TIP3 OH210231 8.721 2.320 19.783 0.5484 0.4689 -0.1701 +18280TIP3 H110232 8.760 2.278 19.706 1.9082 1.8890 -0.3127 +18280TIP3 H210233 8.641 2.270 19.799 -0.2572 0.6488 -3.0235 +18281TIP3 OH210234 9.180 0.481 23.365 -0.7288 0.0115 0.2029 +18281TIP3 H110235 9.185 0.390 23.395 -1.0631 0.4670 1.7662 +18281TIP3 H210236 9.111 0.481 23.299 0.7491 -1.2444 -1.4161 +18282TIP3 OH210237 1.774 6.672 3.237 -0.3832 -0.5798 -0.2774 +18282TIP3 H110238 1.750 6.699 3.148 -3.5274 1.2644 0.9834 +18282TIP3 H210239 1.739 6.583 3.245 -1.4392 -0.1867 -0.4207 +18283TIP3 OH210240 0.711 2.187 23.023 0.1428 0.0966 -0.3934 +18283TIP3 H110241 0.751 2.101 23.032 1.3767 0.6072 -0.8086 +18283TIP3 H210242 0.764 2.244 23.079 -0.6454 0.6066 -0.1426 +18284TIP3 OH210243 9.600 0.035 2.371 -0.1136 -0.8656 0.5642 +18284TIP3 H110244 9.595 0.068 2.461 -2.4176 -0.1822 0.2437 +18284TIP3 H210245 9.598 0.114 2.317 -1.8809 -1.3299 -0.1202 +18285TIP3 OH210246 11.584 8.171 4.107 0.1484 -0.0135 0.1605 +18285TIP3 H110247 11.599 8.235 4.177 -1.0948 0.0857 0.3496 +18285TIP3 H210248 11.593 8.086 4.150 -0.7285 0.0473 0.4855 +18286TIP3 OH210249 8.775 3.822 0.444 -0.3589 0.1612 -0.1447 +18286TIP3 H110250 8.704 3.877 0.412 -0.7919 0.8041 1.8142 +18286TIP3 H210251 8.801 3.862 0.527 1.3703 -0.8558 -0.1542 +18287TIP3 OH210252 5.005 5.990 20.584 1.3293 0.1004 -0.1747 +18287TIP3 H110253 4.919 6.029 20.570 2.2715 1.2152 -4.2671 +18287TIP3 H210254 5.048 6.047 20.648 0.4410 2.0855 -1.2562 +18288TIP3 OH210255 10.365 3.717 14.547 -0.2849 0.2609 -0.4904 +18288TIP3 H110256 10.417 3.780 14.597 -0.5818 0.9821 -1.0838 +18288TIP3 H210257 10.280 3.759 14.535 0.5791 1.3482 -3.9328 +18289TIP3 OH210258 11.589 10.557 1.612 0.0957 0.6800 -0.2480 +18289TIP3 H110259 11.558 10.628 1.669 1.1932 0.5888 0.5053 +18289TIP3 H210260 11.680 10.581 1.593 0.2080 -0.0835 -0.7069 +18290TIP3 OH210261 11.231 4.602 23.513 0.0739 -0.0908 -0.0004 +18290TIP3 H110262 11.141 4.587 23.482 -0.0239 2.2023 -1.0577 +18290TIP3 H210263 11.261 4.678 23.463 2.3433 -0.3089 0.9055 +18291TIP3 OH210264 4.837 5.502 3.564 -0.1713 0.0712 -0.6236 +18291TIP3 H110265 4.760 5.446 3.568 0.6958 -1.1365 -0.1684 +18291TIP3 H210266 4.905 5.453 3.610 0.1631 2.2868 1.4399 +18292TIP3 OH210267 0.466 1.196 1.421 0.2301 0.0035 0.2934 +18292TIP3 H110268 0.397 1.247 1.379 0.6222 -0.4299 -0.9411 +18292TIP3 H210269 0.546 1.247 1.406 0.1946 0.5109 1.7262 +18293TIP3 OH210270 8.624 5.549 11.040 -0.2856 0.0286 0.0425 +18293TIP3 H110271 8.654 5.635 11.071 -0.1843 0.2312 -0.6043 +18293TIP3 H210272 8.659 5.542 10.951 1.3845 -1.5364 0.7735 +18294TIP3 OH210273 6.168 9.503 2.889 -0.5959 -0.0799 0.0317 +18294TIP3 H110274 6.191 9.415 2.920 -0.9754 -0.7728 -1.5751 +18294TIP3 H210275 6.197 9.561 2.960 -1.3167 -1.5590 1.6157 +18295TIP3 OH210276 8.087 11.292 9.196 0.3585 -0.0373 0.5616 +18295TIP3 H110277 8.056 11.202 9.208 1.1869 -0.2011 1.5529 +18295TIP3 H210278 8.008 11.342 9.173 0.2421 -1.4407 -2.5747 +18296TIP3 OH210279 11.197 6.699 21.162 -0.1813 0.5965 -0.1430 +18296TIP3 H110280 11.276 6.682 21.212 0.9301 1.3114 -1.5483 +18296TIP3 H210281 11.143 6.620 21.172 0.0114 0.7025 2.0486 +18297TIP3 OH210282 4.335 4.771 0.333 -0.4653 0.9033 0.6256 +18297TIP3 H110283 4.281 4.791 0.410 -3.4990 0.2321 -1.1831 +18297TIP3 H210284 4.355 4.857 0.296 -3.1490 1.2012 -0.3996 +18298TIP3 OH210285 6.101 10.619 0.269 -0.3303 0.1393 0.3399 +18298TIP3 H110286 6.097 10.538 0.320 -0.3148 0.1295 0.3249 +18298TIP3 H210287 6.057 10.684 0.324 0.5831 0.3700 0.8231 +18299TIP3 OH210288 1.590 11.552 14.223 0.2976 0.2387 0.3783 +18299TIP3 H110289 1.537 11.490 14.274 1.2965 1.0861 2.5443 +18299TIP3 H210290 1.557 11.638 14.248 2.5864 0.7830 1.7424 +18300TIP3 OH210291 5.643 2.460 2.939 -0.0523 -0.1489 0.3777 +18300TIP3 H110292 5.613 2.525 3.003 -1.0486 -0.9059 0.7066 +18300TIP3 H210293 5.709 2.409 2.986 -1.2658 -1.1387 1.0614 +18301TIP3 OH210294 11.675 2.430 0.029 -0.1859 -0.5655 0.0638 +18301TIP3 H110295 11.747 2.419 0.092 0.3173 -1.3360 -0.6182 +18301TIP3 H210296 11.643 2.518 0.044 3.0551 1.1279 -1.8114 +18302TIP3 OH210297 8.025 8.099 0.706 0.4211 1.0491 -0.1238 +18302TIP3 H110298 8.059 8.160 0.771 2.7064 0.3883 -0.6058 +18302TIP3 H210299 8.020 8.015 0.753 -0.4692 1.1151 -0.0937 +18303TIP3 OH210300 5.189 7.921 20.773 0.1987 0.2064 0.2463 +18303TIP3 H110301 5.220 7.853 20.713 0.6474 0.7122 -0.1072 +18303TIP3 H210302 5.234 7.902 20.855 -0.2214 -0.3378 0.3550 +18304TIP3 OH210303 10.935 10.688 1.993 -0.1389 0.2298 0.6224 +18304TIP3 H110304 10.892 10.767 2.026 -1.6748 -0.5779 0.6521 +18304TIP3 H210305 10.901 10.679 1.904 -1.7491 -1.5748 1.3528 +18305TIP3 OH210306 8.820 11.105 23.090 -0.1071 -0.1874 -0.1745 +18305TIP3 H110307 8.766 11.171 23.134 2.5404 2.4813 -0.6071 +18305TIP3 H210308 8.796 11.113 22.997 -0.8736 -0.9620 -0.0506 +18306TIP3 OH210309 5.110 3.168 23.076 0.2356 0.1368 -0.1964 +18306TIP3 H110310 5.094 3.076 23.053 1.3463 0.2855 -1.6870 +18306TIP3 H210311 5.132 3.165 23.169 -2.0698 -0.7903 0.4023 +18307TIP3 OH210312 6.414 6.295 1.181 -0.4096 0.5522 0.3092 +18307TIP3 H110313 6.381 6.269 1.267 -0.5085 0.8182 0.3524 +18307TIP3 H210314 6.509 6.290 1.189 -0.3137 2.9510 1.2059 +18308TIP3 OH210315 0.598 2.014 3.650 0.4503 -0.6525 -0.1659 +18308TIP3 H110316 0.678 1.964 3.632 0.4536 -1.4126 1.7286 +18308TIP3 H210317 0.613 2.052 3.737 -0.3766 1.0203 -0.7138 +18309TIP3 OH210318 8.481 2.593 0.899 0.1522 -0.0021 0.2605 +18309TIP3 H110319 8.551 2.563 0.843 0.5961 -1.8880 1.7275 +18309TIP3 H210320 8.401 2.574 0.851 0.5444 -0.8257 -0.0711 +18310TIP3 OH210321 1.850 8.684 22.150 0.3750 0.2384 0.0760 +18310TIP3 H110322 1.810 8.707 22.066 -0.4661 1.4154 0.7689 +18310TIP3 H210323 1.937 8.722 22.146 0.4663 -0.0038 -0.3812 +18311TIP3 OH210324 8.228 0.705 22.011 0.0303 0.2677 0.0703 +18311TIP3 H110325 8.263 0.767 21.948 -1.4683 0.1353 -0.9436 +18311TIP3 H210326 8.266 0.731 22.095 1.6105 0.7978 -0.7800 +18312TIP3 OH210327 6.483 11.306 22.690 0.4777 0.1501 -0.6703 +18312TIP3 H110328 6.488 11.397 22.661 0.1626 0.0183 -1.1528 +18312TIP3 H210329 6.394 11.295 22.724 -0.0015 -0.3619 -1.9961 +18313TIP3 OH210330 1.856 4.531 3.249 0.5796 -0.0118 0.0842 +18313TIP3 H110331 1.816 4.444 3.244 1.4500 -0.4274 0.2261 +18313TIP3 H210332 1.789 4.586 3.290 0.4825 -0.8970 1.1568 +18314TIP3 OH210333 1.024 9.398 1.265 -0.5718 0.3358 0.2342 +18314TIP3 H110334 1.048 9.311 1.232 -0.7841 0.3290 0.0978 +18314TIP3 H210335 1.105 9.432 1.303 -0.5303 0.0046 0.4494 +18315TIP3 OH210336 2.662 0.764 2.456 -0.3786 0.0983 -0.6176 +18315TIP3 H110337 2.668 0.766 2.360 -1.9895 1.4150 -0.7293 +18315TIP3 H210338 2.596 0.698 2.474 -0.5864 0.3466 -0.4608 +18316TIP3 OH210339 5.499 5.589 0.637 0.1833 -0.4912 0.2342 +18316TIP3 H110340 5.417 5.633 0.617 0.2809 0.1847 1.2284 +18316TIP3 H210341 5.563 5.660 0.647 0.8106 -0.9872 -0.1560 +18317TIP3 OH210342 5.617 11.590 2.981 -0.0391 0.0811 -0.1909 +18317TIP3 H110343 5.623 11.507 2.934 -1.0080 0.1974 -0.5454 +18317TIP3 H210344 5.622 11.656 2.912 -0.8040 0.2724 -0.0704 +18318TIP3 OH210345 3.808 8.667 0.195 0.0997 0.2395 -0.6199 +18318TIP3 H110346 3.809 8.682 0.100 -2.0366 -0.2935 -0.7903 +18318TIP3 H210347 3.717 8.684 0.221 0.2260 -1.2772 1.0402 +18319TIP3 OH210348 10.836 3.282 0.683 0.1320 -0.0410 -0.1793 +18319TIP3 H110349 10.895 3.207 0.686 -1.3201 -1.2442 -0.7122 +18319TIP3 H210350 10.894 3.358 0.684 1.6239 -0.9537 4.2950 +18320TIP3 OH210351 1.745 3.715 20.398 0.0539 -0.7189 -0.1020 +18320TIP3 H110352 1.809 3.655 20.360 1.2717 0.4473 0.0063 +18320TIP3 H210353 1.671 3.713 20.338 0.6657 -1.2475 -0.8618 +18321TIP3 OH210354 2.747 3.356 1.434 0.5132 0.2899 -0.0730 +18321TIP3 H110355 2.829 3.352 1.484 0.2309 0.1947 0.3891 +18321TIP3 H210356 2.736 3.268 1.398 0.3639 0.1677 0.2705 +18322TIP3 OH210357 9.606 3.855 3.628 0.3243 0.1104 0.3779 +18322TIP3 H110358 9.654 3.931 3.595 -1.8767 1.8916 1.0058 +18322TIP3 H210359 9.645 3.837 3.713 1.9894 -0.6335 -0.4830 +18323TIP3 OH210360 7.791 8.368 20.879 -0.3682 -0.5705 -0.5638 +18323TIP3 H110361 7.850 8.349 20.806 -0.1764 1.2077 -0.9222 +18323TIP3 H210362 7.704 8.369 20.839 -0.1941 1.1436 -0.9603 +18324TIP3 OH210363 2.312 5.913 19.589 -0.1409 0.3961 -0.3958 +18324TIP3 H110364 2.299 5.828 19.547 -0.3495 0.0754 0.3079 +18324TIP3 H210365 2.292 5.977 19.521 0.2636 -0.1147 -1.0093 +18325TIP3 OH210366 7.936 10.596 22.512 0.5247 0.7302 0.3658 +18325TIP3 H110367 7.975 10.573 22.428 1.9648 -0.5346 1.3257 +18325TIP3 H210368 7.985 10.673 22.541 0.6993 0.5806 0.4729 +18326TIP3 OH210369 0.275 2.589 21.581 0.0623 0.0931 -0.3449 +18326TIP3 H110370 0.209 2.647 21.542 -1.0317 -0.4805 0.5886 +18326TIP3 H210371 0.332 2.564 21.508 -1.9190 -0.9439 -1.6104 +18327TIP3 OH210372 5.943 2.676 0.690 0.4645 0.0661 0.1617 +18327TIP3 H110373 5.994 2.612 0.640 -0.4163 -0.4844 -0.0413 +18327TIP3 H210374 5.954 2.758 0.641 1.4656 0.0522 0.3352 +18328TIP3 OH210375 9.461 2.314 4.071 -0.7564 0.3532 0.3627 +18328TIP3 H110376 9.429 2.229 4.100 -2.0699 0.8643 0.5107 +18328TIP3 H210377 9.459 2.369 4.150 0.5432 0.4133 0.3790 +18329TIP3 OH210378 5.272 3.553 21.779 0.7999 0.2944 -0.6728 +18329TIP3 H110379 5.321 3.627 21.744 2.5255 -0.8046 -0.7339 +18329TIP3 H210380 5.323 3.476 21.753 -1.3937 -1.0079 -1.3833 +18330TIP3 OH210381 7.193 4.954 19.505 0.1842 -0.3261 -0.0434 +18330TIP3 H110382 7.197 4.879 19.446 0.6653 -0.4806 0.1742 +18330TIP3 H210383 7.285 4.981 19.515 0.4374 -1.7966 2.5097 +18331TIP3 OH210384 0.889 8.022 1.770 -0.1224 -0.0001 -0.4382 +18331TIP3 H110385 0.915 8.041 1.679 0.3183 1.1178 -0.0971 +18331TIP3 H210386 0.886 8.107 1.812 -1.1383 -0.4350 0.4014 +18332TIP3 OH210387 9.091 11.047 15.322 0.0141 -0.3171 0.0230 +18332TIP3 H110388 9.104 10.954 15.307 0.0294 -0.7956 2.5845 +18332TIP3 H210389 9.176 11.079 15.352 -0.2252 0.3159 0.0491 +18333TIP3 OH210390 9.828 11.274 1.699 0.5081 -0.5248 0.4085 +18333TIP3 H110391 9.781 11.283 1.782 -0.1749 2.1750 -0.1673 +18333TIP3 H210392 9.837 11.364 1.667 1.7073 -1.3960 -1.9336 +18334TIP3 OH210393 8.339 3.430 2.005 -0.3393 0.2399 -0.1968 +18334TIP3 H110394 8.309 3.346 1.970 -1.3561 1.3445 -2.1572 +18334TIP3 H210395 8.416 3.408 2.058 -0.3587 -1.8724 -0.9569 +18335TIP3 OH210396 11.376 0.200 21.553 1.3963 0.3650 0.4110 +18335TIP3 H110397 11.357 0.229 21.464 -0.2552 -0.0622 0.5953 +18335TIP3 H210398 11.429 0.270 21.591 0.2026 1.6274 -0.1867 +18336TIP3 OH210399 6.886 2.911 1.640 -0.1451 -0.5959 -0.3541 +18336TIP3 H110400 6.793 2.892 1.654 0.0231 -1.0400 0.1975 +18336TIP3 H210401 6.916 2.839 1.584 -0.2817 -0.0791 -1.1163 +18337TIP3 OH210402 8.317 2.250 20.568 -0.0436 -0.2827 -0.3740 +18337TIP3 H110403 8.371 2.229 20.645 0.7139 0.1183 -0.7886 +18337TIP3 H210404 8.342 2.184 20.503 0.8388 0.6076 -0.9740 +18338TIP3 OH210405 3.938 9.356 1.622 0.5053 0.4185 -0.1427 +18338TIP3 H110406 3.909 9.364 1.713 1.0843 1.2719 -0.0303 +18338TIP3 H210407 3.868 9.396 1.571 0.8374 1.2203 0.0285 +18339TIP3 OH210408 5.073 5.296 21.562 -0.0709 -0.2606 0.5805 +18339TIP3 H110409 5.029 5.315 21.480 0.0068 -0.2549 0.5406 +18339TIP3 H210410 5.019 5.228 21.603 -0.5056 0.2365 0.8530 +18340TIP3 OH210411 11.205 3.545 21.469 0.0807 0.2743 0.1608 +18340TIP3 H110412 11.219 3.590 21.385 -1.2208 1.8214 0.7289 +18340TIP3 H210413 11.276 3.576 21.525 0.4862 -0.1425 -0.1118 +18341TIP3 OH210414 10.909 10.898 10.941 0.0095 0.4613 -0.5872 +18341TIP3 H110415 10.908 10.910 11.036 -0.0002 -2.0435 -0.1975 +18341TIP3 H210416 10.988 10.943 10.912 1.2499 -0.6064 0.9539 +18342TIP3 OH210417 9.112 9.900 23.212 -0.2168 -0.3546 0.1405 +18342TIP3 H110418 9.125 9.986 23.174 -0.5822 -0.4858 -0.2835 +18342TIP3 H210419 9.045 9.913 23.279 -0.2147 -0.2991 0.1320 +18343TIP3 OH210420 10.639 5.672 20.238 -0.4204 0.2011 -0.1240 +18343TIP3 H110421 10.705 5.723 20.191 1.5220 -1.5466 0.5547 +18343TIP3 H210422 10.572 5.653 20.173 -0.0586 1.6633 -0.9632 +18344TIP3 OH210423 1.264 6.749 4.022 0.1235 0.1587 -0.6637 +18344TIP3 H110424 1.214 6.668 4.015 1.4319 -0.7875 0.3798 +18344TIP3 H210425 1.202 6.812 4.058 -0.2765 -1.0703 0.9204 +18345TIP3 OH210426 8.126 1.290 10.502 0.1997 -0.3343 0.0864 +18345TIP3 H110427 8.086 1.241 10.430 0.1994 -0.7100 0.3367 +18345TIP3 H210428 8.167 1.222 10.556 1.0552 0.0237 -0.0874 +18346TIP3 OH210429 3.348 6.662 22.027 0.3968 -0.7070 -0.3309 +18346TIP3 H110430 3.318 6.597 22.091 -2.3777 1.0480 0.3155 +18346TIP3 H210431 3.386 6.732 22.079 3.1984 -1.5622 -1.0213 +18347TIP3 OH210432 10.193 5.876 11.958 0.5121 -0.5969 0.1838 +18347TIP3 H110433 10.273 5.893 12.007 -0.1231 1.5381 0.5979 +18347TIP3 H210434 10.205 5.922 11.875 -0.5844 0.5141 0.6003 +18348TIP3 OH210435 1.477 7.981 20.856 0.1771 0.2403 0.0177 +18348TIP3 H110436 1.508 8.020 20.938 0.2535 0.7695 -0.2594 +18348TIP3 H210437 1.549 7.924 20.829 0.7579 1.1582 -0.4152 +18349TIP3 OH210438 5.572 9.748 2.930 -0.4157 0.3733 -0.0266 +18349TIP3 H110439 5.512 9.794 2.989 -1.0255 -3.6341 2.8910 +18349TIP3 H210440 5.516 9.686 2.883 0.9726 -1.3978 0.5644 +18350TIP3 OH210441 5.098 7.486 23.472 -0.2442 0.5749 -0.2307 +18350TIP3 H110442 5.057 7.443 23.547 -0.0911 0.8851 0.0370 +18350TIP3 H210443 5.036 7.556 23.448 -0.7217 -0.0938 -0.9695 +18351TIP3 OH210444 2.638 7.163 19.178 0.7812 0.0395 -0.2236 +18351TIP3 H110445 2.690 7.083 19.179 1.2619 0.3428 -0.4405 +18351TIP3 H210446 2.629 7.185 19.085 2.5890 1.4499 -0.1335 +18352TIP3 OH210447 1.896 1.677 3.075 -0.2185 -0.0360 -0.5803 +18352TIP3 H110448 1.896 1.652 3.167 -0.3219 1.4013 -0.1747 +18352TIP3 H210449 1.982 1.651 3.043 -0.3426 -0.9536 -0.2173 +18353TIP3 OH210450 7.528 5.300 23.087 0.1037 0.6335 -0.0839 +18353TIP3 H110451 7.590 5.371 23.100 0.5553 0.4535 -1.1578 +18353TIP3 H210452 7.483 5.321 23.005 -0.6269 0.3054 0.2186 +18354TIP3 OH210453 8.559 1.167 10.664 0.3800 0.2665 -0.3805 +18354TIP3 H110454 8.624 1.127 10.606 0.4119 -1.0368 0.5232 +18354TIP3 H210455 8.603 1.173 10.749 0.0488 1.3906 -0.2773 +18355TIP3 OH210456 4.785 7.058 20.568 0.1620 -0.1627 -0.0403 +18355TIP3 H110457 4.875 7.067 20.537 1.1838 -1.9508 2.1641 +18355TIP3 H210458 4.781 7.109 20.649 -1.1860 0.8182 -0.6668 +18356TIP3 OH210459 6.148 5.333 2.448 -0.5521 0.6347 -0.5217 +18356TIP3 H110460 6.212 5.262 2.458 0.0325 1.1255 -0.7095 +18356TIP3 H210461 6.096 5.330 2.528 -1.0364 -0.4854 -0.8496 +18357TIP3 OH210462 0.776 0.510 23.509 -0.0471 0.2339 0.5781 +18357TIP3 H110463 0.758 0.499 23.416 -0.1457 -2.5685 0.8345 +18357TIP3 H210464 0.872 0.509 23.515 -0.0419 0.3493 0.5217 +18358TIP3 OH210465 5.158 5.020 21.741 -0.0462 0.1203 0.1250 +18358TIP3 H110466 5.241 5.067 21.750 -0.1672 0.2082 0.8119 +18358TIP3 H210467 5.157 4.991 21.649 0.1549 1.2186 -0.2419 +18359TIP3 OH210468 6.806 2.206 23.119 0.3445 0.1452 -0.4161 +18359TIP3 H110469 6.867 2.161 23.177 -0.4843 -0.2263 0.1807 +18359TIP3 H210470 6.847 2.291 23.104 0.9630 -0.0579 0.0596 +18360TIP3 OH210471 4.264 4.438 0.211 0.4648 -0.1183 0.3235 +18360TIP3 H110472 4.295 4.442 0.121 -2.2437 2.3378 -0.6408 +18360TIP3 H210473 4.343 4.448 0.264 1.9420 -0.0741 -1.7930 +18361TIP3 OH210474 0.530 8.251 10.117 0.1319 0.0570 -0.0372 +18361TIP3 H110475 0.585 8.173 10.127 -1.5816 -1.0819 1.1621 +18361TIP3 H210476 0.441 8.219 10.130 -0.6092 2.2871 0.8784 +18362TIP3 OH210477 3.652 0.363 16.244 0.2131 -0.2013 0.1793 +18362TIP3 H110478 3.566 0.346 16.207 0.4782 -0.4069 -0.3610 +18362TIP3 H210479 3.697 0.415 16.177 0.3063 0.4137 0.7088 +18363TIP3 OH210480 6.086 3.138 21.465 0.7278 0.1816 -0.0671 +18363TIP3 H110481 6.115 3.047 21.480 0.8981 0.3644 0.7467 +18363TIP3 H210482 5.992 3.136 21.478 0.7384 0.1302 -0.0000 +18364TIP3 OH210483 2.080 5.317 1.369 -0.2901 -0.3049 -0.8085 +18364TIP3 H110484 2.076 5.237 1.316 0.6033 0.8766 -2.7874 +18364TIP3 H210485 2.000 5.364 1.346 0.9945 1.0866 -2.6835 +18365TIP3 OH210486 8.250 8.270 22.440 -0.3017 0.6289 0.2555 +18365TIP3 H110487 8.280 8.246 22.353 -2.6260 0.5193 -0.5896 +18365TIP3 H210488 8.328 8.264 22.495 1.1241 0.2510 -1.7103 +18366TIP3 OH210489 0.515 10.091 20.422 -0.0029 0.2701 0.0739 +18366TIP3 H110490 0.546 10.004 20.398 -1.1607 -0.0836 -0.2114 +18366TIP3 H210491 0.541 10.147 20.349 -0.3189 -0.0881 -0.3211 +18367TIP3 OH210492 9.902 4.164 0.261 -0.1957 0.1190 0.0718 +18367TIP3 H110493 9.879 4.074 0.242 -0.3575 0.0521 0.5765 +18367TIP3 H210494 9.850 4.187 0.338 1.5807 -0.1197 1.3936 +18368TIP3 OH210495 5.353 6.020 23.046 0.5470 -0.1525 -0.3872 +18368TIP3 H110496 5.257 6.018 23.040 0.5445 1.1105 -1.0018 +18368TIP3 H210497 5.373 6.106 23.083 1.3195 -1.8028 3.5199 +18369TIP3 OH210498 4.044 3.862 11.346 0.2693 -0.2306 -0.7054 +18369TIP3 H110499 4.127 3.909 11.345 -0.3393 0.9727 1.1507 +18369TIP3 H210500 4.038 3.824 11.433 -1.6232 0.6801 -0.3697 +18370TIP3 OH210501 8.483 1.076 21.059 -0.0992 0.5172 -0.2248 +18370TIP3 H110502 8.445 0.988 21.062 -0.9746 0.8788 2.6444 +18370TIP3 H210503 8.574 1.064 21.086 0.2154 0.3474 -1.3200 +18371TIP3 OH210504 7.190 10.433 8.823 -0.3350 0.3709 -0.2546 +18371TIP3 H110505 7.236 10.455 8.904 2.3583 0.0686 -1.5857 +18371TIP3 H210506 7.127 10.504 8.811 0.7128 1.5722 1.0135 +18372TIP3 OH210507 6.713 4.097 3.055 -0.3185 -0.2182 -0.0761 +18372TIP3 H110508 6.671 4.181 3.037 -0.4839 0.0409 1.4064 +18372TIP3 H210509 6.681 4.072 3.141 -0.5749 -2.0127 -0.6584 +18373TIP3 OH210510 6.580 7.146 20.647 0.0881 -0.2330 0.4823 +18373TIP3 H110511 6.497 7.146 20.694 0.9420 1.4491 2.0810 +18373TIP3 H210512 6.618 7.232 20.664 2.1314 -0.9271 -0.2841 +18374TIP3 OH210513 4.001 8.136 2.695 -0.0814 -0.0111 -0.1086 +18374TIP3 H110514 3.975 8.193 2.622 0.3439 0.4014 0.0516 +18374TIP3 H210515 4.097 8.136 2.691 -0.0847 -1.4724 -0.6720 +18375TIP3 OH210516 5.685 10.411 20.164 0.3454 -0.6614 0.0569 +18375TIP3 H110517 5.594 10.387 20.180 0.3855 -0.8134 0.0588 +18375TIP3 H210518 5.736 10.340 20.204 0.4748 -0.2377 0.6568 +18376TIP3 OH210519 6.945 0.277 4.093 0.0313 0.1863 0.6051 +18376TIP3 H110520 6.938 0.370 4.115 -1.3452 1.3360 -3.7355 +18376TIP3 H210521 7.037 0.264 4.070 0.4059 0.1641 1.9875 +18377TIP3 OH210522 7.258 2.385 9.676 0.2131 -0.0323 0.1309 +18377TIP3 H110523 7.269 2.307 9.730 1.6631 0.6439 0.8713 +18377TIP3 H210524 7.347 2.415 9.658 -0.2545 0.3100 -1.8738 +18378TIP3 OH210525 10.826 5.147 3.155 0.4484 0.2939 -0.5875 +18378TIP3 H110526 10.734 5.133 3.130 0.1168 0.9442 0.2094 +18378TIP3 H210527 10.850 5.228 3.111 0.6063 0.1862 -0.6998 +18379TIP3 OH210528 3.494 5.442 22.494 -0.4054 -0.1534 0.5171 +18379TIP3 H110529 3.569 5.493 22.463 -0.5847 -1.1997 -1.8095 +18379TIP3 H210530 3.532 5.371 22.545 0.1041 -0.0578 0.2681 +18380TIP3 OH210531 6.984 0.305 0.644 -0.0264 -0.4351 0.5721 +18380TIP3 H110532 6.998 0.210 0.642 -1.9300 -0.7395 0.2626 +18380TIP3 H210533 7.039 0.335 0.717 -0.0288 -1.8757 1.2126 +18381TIP3 OH210534 4.209 10.301 23.289 -0.0316 -0.1643 0.4979 +18381TIP3 H110535 4.233 10.382 23.244 -1.6166 -0.4061 -0.9003 +18381TIP3 H210536 4.126 10.321 23.332 -1.4813 -1.5022 -1.4678 +18382TIP3 OH210537 2.318 9.591 19.980 0.4502 -0.2481 0.4923 +18382TIP3 H110538 2.302 9.567 20.071 -0.9301 -0.1853 0.2868 +18382TIP3 H210539 2.282 9.679 19.971 1.7521 0.2744 0.1934 +18383TIP3 OH210540 6.419 5.256 22.393 -0.0589 0.3033 0.2867 +18383TIP3 H110541 6.440 5.308 22.471 0.2070 -0.2359 0.5858 +18383TIP3 H210542 6.496 5.200 22.381 -0.7720 -0.7690 0.6012 +18384TIP3 OH210543 1.870 11.619 1.419 0.6405 0.0448 0.5354 +18384TIP3 H110544 1.927 11.615 1.342 -0.6182 1.3099 -0.4842 +18384TIP3 H210545 1.784 11.592 1.388 -0.2371 1.9826 1.1235 +18385TIP3 OH210546 9.266 11.380 13.200 -0.1917 -0.0418 -0.5305 +18385TIP3 H110547 9.305 11.458 13.240 -1.5084 1.7470 -2.4990 +18385TIP3 H210548 9.234 11.329 13.273 1.2491 0.9529 0.8645 +18386TIP3 OH210549 3.845 4.635 0.684 0.2912 -0.6445 -0.2819 +18386TIP3 H110550 3.924 4.651 0.735 2.0968 -1.8182 -2.4990 +18386TIP3 H210551 3.826 4.542 0.697 -0.0473 -0.6307 -0.6468 +18387TIP3 OH210552 4.281 5.658 1.181 0.1309 -0.3278 0.1139 +18387TIP3 H110553 4.239 5.743 1.167 -0.5045 -0.5330 0.7403 +18387TIP3 H210554 4.242 5.625 1.262 1.7218 -0.3836 0.8907 +18388TIP3 OH210555 2.158 4.883 2.180 0.1577 0.0054 0.2590 +18388TIP3 H110556 2.235 4.871 2.124 -0.1822 0.9110 -0.4387 +18388TIP3 H210557 2.100 4.810 2.159 0.0848 0.2725 -0.5048 +18389TIP3 OH210558 3.081 5.844 12.681 0.5075 -0.2871 0.8292 +18389TIP3 H110559 3.176 5.838 12.677 0.5770 0.1873 1.5657 +18389TIP3 H210560 3.058 5.802 12.764 0.2494 1.2657 1.5749 +18390TIP3 OH210561 6.505 3.540 3.314 -0.0157 0.3635 0.0604 +18390TIP3 H110562 6.541 3.628 3.312 -0.3742 0.5263 0.5453 +18390TIP3 H210563 6.444 3.540 3.388 0.0605 -0.3199 0.1377 +18391TIP3 OH210564 11.540 3.869 2.204 -0.0819 0.4416 -0.0125 +18391TIP3 H110565 11.542 3.964 2.188 -3.8083 0.6223 -0.3177 +18391TIP3 H210566 11.462 3.839 2.157 0.2156 -2.5571 1.2222 +18392TIP3 OH210567 1.405 3.747 18.789 0.4205 0.0772 0.4342 +18392TIP3 H110568 1.356 3.729 18.870 1.4069 -1.4377 0.7439 +18392TIP3 H210569 1.490 3.704 18.803 0.6469 -0.1139 -1.3654 +18393TIP3 OH210570 0.823 10.175 8.022 -0.0894 -0.1105 -0.3107 +18393TIP3 H110571 0.770 10.113 8.073 -1.1679 3.0498 2.9148 +18393TIP3 H210572 0.767 10.198 7.948 -1.3785 -0.1414 0.6041 +18394TIP3 OH210573 5.875 4.976 21.920 0.1998 0.1894 -0.0356 +18394TIP3 H110574 5.837 4.891 21.896 0.4648 0.1001 -0.1440 +18394TIP3 H210575 5.883 4.972 22.015 -0.9331 0.5805 0.0845 +18395TIP3 OH210576 3.852 8.459 23.416 -0.3215 0.2561 0.0430 +18395TIP3 H110577 3.780 8.467 23.355 1.1428 0.5681 -1.7303 +18395TIP3 H210578 3.864 8.547 23.451 -0.7323 0.2199 0.2814 +18396TIP3 OH210579 7.179 9.692 21.991 -0.6700 0.6296 -0.0152 +18396TIP3 H110580 7.182 9.774 22.041 0.2999 0.1220 0.7812 +18396TIP3 H210581 7.240 9.634 22.036 0.4740 0.2418 -1.9832 +18397TIP3 OH210582 2.727 8.612 1.348 -0.5574 -0.0215 -0.2347 +18397TIP3 H110583 2.779 8.533 1.366 -0.5335 0.3719 1.6022 +18397TIP3 H210584 2.640 8.580 1.328 -0.7174 -0.5150 1.1633 +18398TIP3 OH210585 3.785 3.820 8.004 -0.1459 0.0111 0.0306 +18398TIP3 H110586 3.876 3.841 8.025 0.9440 -2.2076 -2.0408 +18398TIP3 H210587 3.752 3.899 7.961 0.4831 1.1345 1.5057 +18399TIP3 OH210588 10.441 9.300 20.744 0.1137 0.3638 -0.0848 +18399TIP3 H110589 10.475 9.330 20.660 -3.1889 -1.3036 -2.2687 +18399TIP3 H210590 10.514 9.254 20.785 1.5260 0.1217 -2.6643 +18400TIP3 OH210591 4.489 10.948 19.948 -0.0281 0.1867 -0.2868 +18400TIP3 H110592 4.538 11.029 19.959 -0.7112 0.3865 1.8488 +18400TIP3 H210593 4.523 10.890 20.017 -1.2082 -0.4652 -0.2186 +18401TIP3 OH210594 1.672 3.409 2.660 0.2476 0.1902 -0.4090 +18401TIP3 H110595 1.669 3.352 2.582 -1.0077 -1.2648 0.6326 +18401TIP3 H210596 1.623 3.360 2.726 -1.8591 2.9340 0.2588 +18402TIP3 OH210597 0.738 10.275 19.914 -0.2826 -0.6508 -0.2644 +18402TIP3 H110598 0.748 10.180 19.922 -0.1029 -0.4791 2.3809 +18402TIP3 H210599 0.827 10.309 19.906 -0.2621 -0.6483 -0.0438 +18403TIP3 OH210600 5.725 0.759 12.122 -0.3756 -0.4690 -0.2589 +18403TIP3 H110601 5.674 0.747 12.202 1.0453 0.6140 0.8830 +18403TIP3 H210602 5.808 0.797 12.152 0.4299 -0.5629 -2.1991 +18404TIP3 OH210603 5.758 9.825 17.679 -0.2239 -0.3362 -0.6370 +18404TIP3 H110604 5.777 9.764 17.750 -0.0973 0.5555 0.1075 +18404TIP3 H210605 5.764 9.912 17.719 -1.4891 0.1357 -1.4270 +18405TIP3 OH210606 5.524 11.342 16.865 -0.3848 -0.1498 0.5625 +18405TIP3 H110607 5.462 11.395 16.815 0.1217 -0.8443 -0.8588 +18405TIP3 H210608 5.606 11.349 16.817 0.8245 1.1269 2.6730 +18406TIP3 OH210609 6.303 10.826 1.443 0.7719 -0.2376 -0.3320 +18406TIP3 H110610 6.224 10.837 1.390 0.0914 1.7396 0.9534 +18406TIP3 H210611 6.352 10.757 1.399 -0.8439 -0.3237 -2.1571 +18407TIP3 OH210612 4.409 1.635 22.920 0.5619 0.3073 -0.4384 +18407TIP3 H110613 4.321 1.673 22.915 0.3388 -0.1637 -0.1489 +18407TIP3 H210614 4.409 1.585 23.001 1.2809 0.7513 -0.1440 +18408TIP3 OH210615 4.716 0.199 23.021 -0.1539 -0.5936 -0.1992 +18408TIP3 H110616 4.635 0.168 23.061 -0.1334 1.3572 1.5410 +18408TIP3 H210617 4.710 0.174 22.929 -2.7126 -0.5255 -0.0998 +18409TIP3 OH210618 11.492 4.629 11.081 -0.0490 -0.4204 -0.3575 +18409TIP3 H110619 11.489 4.653 11.174 3.1652 -0.5286 -0.1131 +18409TIP3 H210620 11.456 4.540 11.079 0.7361 -0.8031 0.9594 +18410TIP3 OH210621 7.721 9.015 14.911 0.3408 0.4159 -0.1563 +18410TIP3 H110622 7.718 8.948 14.980 -3.3135 0.0702 -0.4774 +18410TIP3 H210623 7.707 8.966 14.830 -1.7101 1.4337 -0.4641 +18411TIP3 OH210624 2.958 5.605 4.028 0.2834 -0.2765 0.0591 +18411TIP3 H110625 3.046 5.640 4.015 -0.5109 2.1605 0.7800 +18411TIP3 H210626 2.961 5.566 4.116 0.2078 1.4229 0.8523 +18412TIP3 OH210627 3.277 7.786 23.024 -0.7902 0.1711 0.0046 +18412TIP3 H110628 3.330 7.865 23.013 0.9190 -1.0093 -0.4882 +18412TIP3 H210629 3.233 7.775 22.940 0.7211 -0.6035 -0.7247 +18413TIP3 OH210630 5.446 9.969 15.506 -0.1167 0.0483 0.4951 +18413TIP3 H110631 5.445 10.061 15.531 -0.5603 0.0206 0.5877 +18413TIP3 H210632 5.418 9.922 15.584 0.4519 -0.1953 0.5559 +18414TIP3 OH210633 5.069 4.323 21.137 0.8730 0.2951 -0.5487 +18414TIP3 H110634 5.035 4.241 21.173 0.4744 0.3546 -0.7852 +18414TIP3 H210635 5.096 4.300 21.048 -0.0757 0.6293 -0.9230 +18415TIP3 OH210636 6.637 3.440 2.595 0.1889 0.2482 -0.5668 +18415TIP3 H110637 6.547 3.456 2.567 0.1274 -0.0734 -0.5570 +18415TIP3 H210638 6.688 3.511 2.556 -0.0066 0.2036 -0.9039 +18416TIP3 OH210639 9.623 1.359 0.767 -0.2431 0.3988 -0.1758 +18416TIP3 H110640 9.687 1.402 0.824 0.4069 0.1910 -0.7373 +18416TIP3 H210641 9.567 1.430 0.736 -0.4251 0.5509 0.4958 +18417TIP3 OH210642 8.710 3.434 21.167 -0.0772 -0.1833 0.5372 +18417TIP3 H110643 8.615 3.440 21.167 -0.2738 -1.8456 -1.9350 +18417TIP3 H210644 8.738 3.487 21.093 0.7333 -1.1796 0.1006 +18418TIP3 OH210645 5.204 9.360 8.912 0.4202 0.5161 0.0461 +18418TIP3 H110646 5.154 9.323 8.985 0.7513 0.8889 0.4654 +18418TIP3 H210647 5.182 9.305 8.837 -0.0950 0.2652 0.3788 +18419TIP3 OH210648 7.894 0.438 0.422 -0.1850 0.2150 0.5727 +18419TIP3 H110649 7.973 0.457 0.371 0.5579 1.2616 2.0456 +18419TIP3 H210650 7.864 0.353 0.388 -0.1403 1.1368 -2.0521 +18420TIP3 OH210651 4.727 1.608 1.212 -0.2289 -0.2938 -0.1816 +18420TIP3 H110652 4.769 1.633 1.294 2.0172 0.3561 -1.4509 +18420TIP3 H210653 4.633 1.608 1.232 0.2107 0.5693 2.1721 +18421TIP3 OH210654 4.846 0.916 8.902 0.2776 -0.2649 -0.4071 +18421TIP3 H110655 4.892 0.850 8.954 0.2878 -1.2685 -1.6477 +18421TIP3 H210656 4.836 0.991 8.961 1.0478 -1.0507 0.7486 +18422TIP3 OH210657 9.807 11.020 8.943 -0.1939 -0.1930 -0.7296 +18422TIP3 H110658 9.731 11.038 8.888 0.8802 0.7897 -1.9626 +18422TIP3 H210659 9.881 11.017 8.882 1.0990 1.2924 0.6532 +18423TIP3 OH210660 5.018 2.014 2.162 0.4200 -0.2444 0.1347 +18423TIP3 H110661 5.106 2.045 2.186 -0.3101 0.8018 1.5982 +18423TIP3 H210662 4.992 2.071 2.089 1.1955 -1.0155 -0.7816 +18424TIP3 OH210663 1.135 2.721 22.285 -0.1477 0.1354 0.1905 +18424TIP3 H110664 1.057 2.690 22.238 -0.5881 0.6878 0.5467 +18424TIP3 H210665 1.168 2.643 22.329 -0.4661 -0.1189 -0.0047 +18425TIP3 OH210666 7.102 5.595 21.244 -0.1407 -0.5694 0.4046 +18425TIP3 H110667 7.062 5.675 21.277 -2.0957 -1.4468 0.2885 +18425TIP3 H210668 7.074 5.590 21.152 -0.9754 -1.9352 0.7200 +18426TIP3 OH210669 2.789 11.471 21.230 0.4588 -0.0644 -0.1426 +18426TIP3 H110670 2.795 11.379 21.255 2.4372 -0.3136 -1.3129 +18426TIP3 H210671 2.761 11.469 21.138 -1.0662 0.6127 0.2644 +18427TIP3 OH210672 2.597 4.293 3.290 0.7514 -0.0663 0.0033 +18427TIP3 H110673 2.513 4.322 3.325 -0.4455 0.5541 -3.0548 +18427TIP3 H210674 2.603 4.201 3.318 -0.7514 -0.0132 0.6257 +18428TIP3 OH210675 1.441 3.500 13.603 -0.4120 0.1723 -0.0055 +18428TIP3 H110676 1.535 3.498 13.581 -0.1972 -1.5372 0.9059 +18428TIP3 H210677 1.400 3.447 13.535 -0.4520 -0.6283 0.6276 +18429TIP3 OH210678 2.905 3.637 0.810 -0.2107 0.2024 -0.2302 +18429TIP3 H110679 2.982 3.641 0.753 0.1290 -1.6348 0.0285 +18429TIP3 H210680 2.930 3.690 0.886 0.1473 0.9544 -0.8531 +18430TIP3 OH210681 2.939 4.448 12.660 -0.6087 0.0567 -0.3832 +18430TIP3 H110682 2.956 4.503 12.736 -1.1363 1.1444 -1.0337 +18430TIP3 H210683 2.941 4.508 12.586 -1.7151 -0.7111 -1.0598 +18431TIP3 OH210684 4.641 3.897 19.355 -0.7068 -0.3680 -0.6794 +18431TIP3 H110685 4.601 3.819 19.319 0.7023 -1.7687 0.6239 +18431TIP3 H210686 4.615 3.897 19.447 -1.2346 1.0838 -0.8082 +18432TIP3 OH210687 3.762 11.416 13.326 -0.1893 0.1533 0.4240 +18432TIP3 H110688 3.698 11.441 13.260 3.0803 -0.3229 -3.2582 +18432TIP3 H210689 3.795 11.499 13.361 -1.3879 0.4202 0.9775 +18433TIP3 OH210690 9.442 8.182 19.692 0.0640 0.1332 -0.5401 +18433TIP3 H110691 9.355 8.172 19.731 0.6323 0.2933 0.8560 +18433TIP3 H210692 9.426 8.198 19.599 -1.3239 -1.4456 -0.6153 +18434TIP3 OH210693 4.281 3.535 20.740 -0.3051 -0.2918 0.4405 +18434TIP3 H110694 4.190 3.507 20.729 0.0375 -0.8702 -1.3429 +18434TIP3 H210695 4.332 3.455 20.727 0.5582 0.5258 -1.6966 +18435TIP3 OH210696 6.249 11.187 23.227 -0.1720 -0.0924 0.0289 +18435TIP3 H110697 6.286 11.124 23.166 -0.0560 -0.0633 0.0687 +18435TIP3 H210698 6.167 11.215 23.186 -1.8481 -2.6007 1.4352 +18436TIP3 OH210699 9.915 5.112 10.369 -0.3973 0.1507 -0.2440 +18436TIP3 H110700 10.004 5.140 10.346 -0.4936 0.7633 0.0974 +18436TIP3 H210701 9.922 5.081 10.460 -0.4306 -0.2794 -0.3881 +18437TIP3 OH210702 3.183 5.034 21.987 0.0686 -0.4498 0.3235 +18437TIP3 H110703 3.102 5.085 21.986 0.0485 -0.4821 -0.5303 +18437TIP3 H210704 3.170 4.967 21.919 0.1802 -1.4656 1.2785 +18438TIP3 OH210705 3.148 7.219 15.014 -0.3436 -0.0828 0.3810 +18438TIP3 H110706 3.220 7.207 15.076 -0.1166 0.3337 0.1945 +18438TIP3 H210707 3.130 7.313 15.015 -2.6466 -0.4171 2.4387 +18439TIP3 OH210708 5.981 4.921 23.351 -0.4504 0.0567 1.0110 +18439TIP3 H110709 5.911 4.933 23.287 0.6753 1.4816 -0.0000 +18439TIP3 H210710 5.938 4.880 23.426 -1.9190 -1.0981 -0.4066 +18440TIP3 OH210711 6.935 5.023 14.948 0.4339 0.3388 -0.2972 +18440TIP3 H110712 6.951 5.048 15.039 0.3977 -1.8370 0.3405 +18440TIP3 H210713 6.893 5.100 14.910 0.4292 1.2881 1.5196 +18441TIP3 OH210714 7.976 7.844 0.832 0.7691 -1.0200 -0.3636 +18441TIP3 H110715 7.890 7.811 0.806 0.3822 -1.5467 1.4200 +18441TIP3 H210716 8.037 7.774 0.806 0.6718 -0.6726 -1.5756 +18442TIP3 OH210717 10.914 5.455 3.167 -0.1424 -0.1555 -0.6269 +18442TIP3 H110718 10.999 5.439 3.207 0.0180 2.1933 0.1321 +18442TIP3 H210719 10.922 5.421 3.078 1.5054 -0.2009 -0.4913 +18443TIP3 OH210720 9.737 1.314 3.532 -0.4178 -0.0254 0.4599 +18443TIP3 H110721 9.794 1.387 3.506 -1.5811 0.6987 -0.1870 +18443TIP3 H210722 9.681 1.351 3.601 -1.1563 -0.2422 -0.0154 +18444TIP3 OH210723 1.784 8.368 19.258 0.1320 -0.4630 -0.5846 +18444TIP3 H110724 1.691 8.390 19.248 -0.3022 -2.4233 -1.3624 +18444TIP3 H210725 1.830 8.433 19.205 -0.8314 0.2331 -0.5897 +18445TIP3 OH210726 2.333 9.008 20.278 -0.0075 -0.0065 -0.0855 +18445TIP3 H110727 2.248 8.967 20.263 0.1847 -0.8164 0.8616 +18445TIP3 H210728 2.314 9.101 20.289 -1.1676 -0.4494 2.6227 +18446TIP3 OH210729 1.667 5.941 21.215 0.1582 -0.0236 0.2124 +18446TIP3 H110730 1.720 5.952 21.136 1.1950 1.1086 1.0178 +18446TIP3 H210731 1.578 5.961 21.188 0.6185 1.1342 -0.5019 +18447TIP3 OH210732 9.080 11.100 2.098 0.1855 0.1080 0.1174 +18447TIP3 H110733 9.015 11.108 2.029 -0.3043 -1.8306 0.2932 +18447TIP3 H210734 9.029 11.075 2.176 0.8663 1.0753 0.9090 +18448TIP3 OH210735 2.164 11.091 0.017 0.1118 -0.0355 -0.2704 +18448TIP3 H110736 2.241 11.091 0.074 0.0215 2.1413 -0.0722 +18448TIP3 H210737 2.193 11.136 -0.062 -0.4870 -0.8155 -0.9556 +18449TIP3 OH210738 5.690 11.549 1.093 -0.2998 -0.2781 -0.0162 +18449TIP3 H110739 5.684 11.493 1.016 0.9630 0.3798 -0.6292 +18449TIP3 H210740 5.673 11.491 1.167 -0.6215 -1.1082 -0.7267 +18450TIP3 OH210741 5.806 2.761 0.039 0.2634 0.6981 0.0369 +18450TIP3 H110742 5.810 2.856 0.040 -0.0213 0.7081 0.7540 +18450TIP3 H210743 5.713 2.741 0.026 0.0334 0.5365 1.7276 +18451TIP3 OH210744 2.182 6.670 23.400 0.0726 0.2028 0.5617 +18451TIP3 H110745 2.245 6.598 23.395 0.0593 0.1363 1.2745 +18451TIP3 H210746 2.106 6.638 23.350 0.0713 -0.2795 0.8589 +18452TIP3 OH210747 3.491 4.631 21.089 0.3930 -0.5252 -0.0236 +18452TIP3 H110748 3.415 4.648 21.145 -0.1271 2.6260 -1.4762 +18452TIP3 H210749 3.454 4.601 21.006 0.8568 -0.9868 -0.0665 +18453TIP3 OH210750 8.654 2.225 1.471 0.1979 -0.8545 -0.1364 +18453TIP3 H110751 8.707 2.156 1.431 -0.2544 -1.2226 -0.1095 +18453TIP3 H210752 8.586 2.243 1.407 1.2971 0.8045 -0.9067 +18454TIP3 OH210753 6.313 2.471 12.211 0.2376 -0.5705 -0.3568 +18454TIP3 H110754 6.266 2.535 12.157 1.2784 -1.2677 -2.1959 +18454TIP3 H210755 6.400 2.464 12.170 -0.2174 -4.0384 -1.0575 +18455TIP3 OH210756 1.292 8.024 12.983 -0.1459 -1.0828 0.3121 +18455TIP3 H110757 1.366 8.083 12.995 0.4696 -1.4714 -1.3376 +18455TIP3 H210758 1.331 7.940 12.960 -1.0729 -1.3954 -0.1779 +18456TIP3 OH210759 4.404 6.995 0.869 0.1018 0.3604 0.0501 +18456TIP3 H110760 4.342 7.007 0.797 2.1069 -0.5213 -1.9947 +18456TIP3 H210761 4.396 6.902 0.893 0.9719 0.0906 -0.6360 +18457TIP3 OH210762 8.470 4.216 20.720 -0.1123 0.2404 0.3565 +18457TIP3 H110763 8.468 4.209 20.625 3.0057 1.1760 0.1333 +18457TIP3 H210764 8.399 4.159 20.749 0.0624 -1.6027 -2.4376 +18458TIP3 OH210765 7.969 10.889 19.880 0.1429 0.4789 0.6308 +18458TIP3 H110766 7.994 10.834 19.805 -3.3271 -1.6518 0.7795 +18458TIP3 H210767 8.051 10.903 19.927 1.8244 -1.5919 -1.3789 +18459TIP3 OH210768 5.482 11.250 20.470 -0.1108 -0.1785 0.1274 +18459TIP3 H110769 5.387 11.262 20.468 0.0752 1.3968 -0.5791 +18459TIP3 H210770 5.513 11.317 20.531 0.4401 -1.7470 1.6482 +18460TIP3 OH210771 0.907 5.751 0.083 -0.5391 -0.0774 -0.0225 +18460TIP3 H110772 0.887 5.674 0.136 -2.3557 0.7975 0.6677 +18460TIP3 H210773 0.966 5.803 0.138 1.4857 -1.3536 -0.8819 +18461TIP3 OH210774 5.765 1.064 4.231 -0.3347 0.0496 -0.2900 +18461TIP3 H110775 5.802 1.148 4.259 -1.3413 0.8044 -1.1569 +18461TIP3 H210776 5.671 1.074 4.241 -0.3855 -1.9350 2.0867 +18462TIP3 OH210777 10.391 11.076 21.004 0.0306 0.6706 -0.2343 +18462TIP3 H110778 10.482 11.051 21.022 -0.7586 -0.8063 2.1682 +18462TIP3 H210779 10.362 11.121 21.083 -0.7977 2.9203 -1.7427 +18463TIP3 OH210780 1.228 9.484 2.214 -0.0212 -0.3220 -0.3320 +18463TIP3 H110781 1.254 9.402 2.173 2.5630 -0.3152 1.0475 +18463TIP3 H210782 1.277 9.551 2.167 2.7270 -0.2776 2.2681 +18464TIP3 OH210783 8.902 1.899 2.067 0.0334 0.1587 0.0861 +18464TIP3 H110784 8.934 1.820 2.024 0.9079 0.1713 0.6849 +18464TIP3 H210785 8.849 1.943 2.001 0.1471 -0.5545 -0.4892 +18465TIP3 OH210786 6.795 1.609 11.533 -0.0348 0.7052 0.0161 +18465TIP3 H110787 6.813 1.571 11.618 -1.3283 0.9485 0.4178 +18465TIP3 H210788 6.713 1.657 11.545 -0.0405 1.0520 -1.2648 +18466TIP3 OH210789 7.529 10.594 15.402 0.3265 0.0006 -0.1250 +18466TIP3 H110790 7.555 10.587 15.310 0.5515 1.1306 -0.1623 +18466TIP3 H210791 7.595 10.651 15.441 1.2832 -1.8914 1.1819 +18467TIP3 OH210792 5.782 6.130 0.770 -0.2170 0.5707 0.2109 +18467TIP3 H110793 5.724 6.070 0.723 -0.7428 -0.9434 2.5941 +18467TIP3 H210794 5.863 6.081 0.782 0.4650 1.5129 -0.4021 +18468TIP3 OH210795 1.505 10.826 3.371 0.0839 -0.7004 0.0270 +18468TIP3 H110796 1.453 10.791 3.443 0.1249 -2.9104 -0.9226 +18468TIP3 H210797 1.455 10.800 3.292 1.4575 -0.8792 -0.8137 +18469TIP3 OH210798 1.068 7.056 2.407 -0.4981 -0.5931 -0.0961 +18469TIP3 H110799 1.075 7.041 2.501 -0.3260 0.0366 -0.0074 +18469TIP3 H210800 0.975 7.049 2.388 -0.5135 -0.9091 0.0849 +18470TIP3 OH210801 4.555 7.807 2.156 -0.2764 -0.2005 -0.0196 +18470TIP3 H110802 4.521 7.720 2.177 1.7126 -1.0326 0.0237 +18470TIP3 H210803 4.518 7.827 2.070 -2.2275 -0.2377 0.7681 +18471TIP3 OH210804 4.808 1.764 14.771 0.3546 0.6624 0.3852 +18471TIP3 H110805 4.748 1.765 14.846 -0.8671 0.9148 -0.5497 +18471TIP3 H210806 4.814 1.672 14.747 0.7824 0.5760 0.8115 +18472TIP3 OH210807 7.224 2.163 2.539 0.1136 -0.6264 -0.0339 +18472TIP3 H110808 7.281 2.176 2.615 -1.5918 -0.4417 1.2774 +18472TIP3 H210809 7.183 2.078 2.554 -0.4591 -0.4631 -0.6214 +18473TIP3 OH210810 6.789 10.714 21.569 -0.1099 -0.2912 0.1234 +18473TIP3 H110811 6.785 10.622 21.544 0.8949 0.2363 -2.2102 +18473TIP3 H210812 6.716 10.755 21.524 -0.0292 0.2114 0.4372 +18474TIP3 OH210813 3.274 3.743 21.765 0.0825 -0.2735 -0.1802 +18474TIP3 H110814 3.312 3.673 21.713 0.4636 0.4426 -0.8976 +18474TIP3 H210815 3.349 3.789 21.802 -0.0234 1.1917 -1.6593 +18475TIP3 OH210816 7.608 4.899 3.530 -0.3507 0.4488 -0.1901 +18475TIP3 H110817 7.617 4.948 3.611 1.7794 0.9943 -0.6899 +18475TIP3 H210818 7.698 4.880 3.503 -1.0198 -2.9816 -0.5082 +18476TIP3 OH210819 3.645 9.996 22.671 -0.4494 0.0819 0.5035 +18476TIP3 H110820 3.704 10.072 22.668 -0.6805 0.2477 0.1073 +18476TIP3 H210821 3.671 9.944 22.595 -0.6239 0.0137 0.4918 +18477TIP3 OH210822 9.950 4.817 2.019 0.4782 -0.6256 0.2659 +18477TIP3 H110823 9.870 4.859 2.052 -0.4409 -1.9163 -0.2483 +18477TIP3 H210824 9.965 4.856 1.933 1.3260 0.7439 0.9835 +18478TIP3 OH210825 2.675 1.156 23.046 -0.6740 -0.2705 0.2084 +18478TIP3 H110826 2.632 1.088 22.993 -0.5342 -0.5944 0.5074 +18478TIP3 H210827 2.750 1.112 23.085 -0.5727 0.0627 0.3943 +18479TIP3 OH210828 4.931 9.961 21.270 0.1377 0.0793 0.2046 +18479TIP3 H110829 5.007 9.935 21.219 0.1640 -0.8889 0.7206 +18479TIP3 H210830 4.965 9.979 21.357 -0.2373 -0.4929 0.4730 +18480TIP3 OH210831 11.689 1.291 0.684 -0.3608 -0.1931 -0.0301 +18480TIP3 H110832 11.726 1.347 0.616 0.0411 0.8674 1.0279 +18480TIP3 H210833 11.640 1.351 0.740 -0.8154 -1.0731 0.5315 +18481TIP3 OH210834 10.609 11.024 14.401 0.1089 0.0270 0.5204 +18481TIP3 H110835 10.613 11.029 14.497 4.1217 -0.6745 0.5362 +18481TIP3 H210836 10.601 10.931 14.383 -0.7743 0.1699 0.1144 +18482TIP3 OH210837 11.449 7.175 20.427 0.0126 0.5047 0.4429 +18482TIP3 H110838 11.409 7.262 20.425 -0.7892 0.1784 1.5269 +18482TIP3 H210839 11.375 7.115 20.435 0.6746 -0.0679 3.2891 +18483TIP3 OH210840 7.746 5.545 2.909 -0.0580 -0.3208 0.1671 +18483TIP3 H110841 7.791 5.466 2.938 0.8436 -0.1810 -0.7858 +18483TIP3 H210842 7.748 5.541 2.813 -1.3285 0.1265 0.0980 +18484TIP3 OH210843 10.726 8.817 1.974 -0.6016 0.6194 -0.0662 +18484TIP3 H110844 10.638 8.800 2.007 -0.9407 2.7549 0.2463 +18484TIP3 H210845 10.764 8.879 2.037 1.1134 -0.1877 -0.2370 +18485TIP3 OH210846 5.364 3.823 3.250 -0.0048 0.2339 0.6164 +18485TIP3 H110847 5.363 3.768 3.328 -0.4862 -0.9815 -0.2041 +18485TIP3 H210848 5.287 3.879 3.259 -1.0988 -1.1435 0.2008 +18486TIP3 OH210849 2.815 4.863 19.525 0.3134 0.0628 -0.7767 +18486TIP3 H110850 2.749 4.840 19.590 -0.0898 -0.3522 -1.3258 +18486TIP3 H210851 2.778 4.833 19.442 0.3262 1.5713 -1.3543 +18487TIP3 OH210852 5.008 2.477 1.447 -0.0836 0.1500 0.0605 +18487TIP3 H110853 5.093 2.500 1.483 -0.5256 2.4696 -0.2339 +18487TIP3 H210854 5.028 2.416 1.376 1.0394 -1.7437 1.8649 +18488TIP3 OH210855 0.839 8.198 20.457 0.5337 0.6509 -0.6212 +18488TIP3 H110856 0.928 8.205 20.423 1.0013 -0.7207 0.2250 +18488TIP3 H210857 0.813 8.108 20.437 -0.0539 0.5434 0.5292 +18489TIP3 OH210858 1.324 7.189 0.338 -0.6289 0.5101 -0.3798 +18489TIP3 H110859 1.237 7.183 0.301 -0.6568 0.6080 -0.3316 +18489TIP3 H210860 1.372 7.115 0.300 -1.2117 -0.5511 0.8739 +18490TIP3 OH210861 5.979 4.923 21.138 0.1849 -0.4298 -0.3714 +18490TIP3 H110862 5.945 4.959 21.220 -0.7743 -0.6043 -0.6828 +18490TIP3 H210863 6.045 4.860 21.165 0.9378 0.5794 0.2191 +18491TIP3 OH210864 5.301 3.623 19.615 -0.7088 -0.0234 -0.3127 +18491TIP3 H110865 5.252 3.671 19.681 0.3411 -0.0226 0.4886 +18491TIP3 H210866 5.345 3.691 19.564 0.8979 -0.0858 0.9159 +18492TIP3 OH210867 2.659 7.789 1.162 0.0506 0.2640 0.2632 +18492TIP3 H110868 2.671 7.702 1.124 0.2264 -0.1555 1.2413 +18492TIP3 H210869 2.735 7.838 1.133 0.3326 -0.1350 0.3125 +18493TIP3 OH210870 4.085 3.250 23.549 0.0947 -0.4936 0.0431 +18493TIP3 H110871 4.022 3.310 23.590 0.1859 -0.4377 0.1016 +18493TIP3 H210872 4.136 3.306 23.490 -0.0405 -0.5745 -0.1531 +18494TIP3 OH210873 7.712 2.813 2.804 -0.3409 -0.0399 0.1105 +18494TIP3 H110874 7.770 2.751 2.848 -1.5192 -1.9179 -0.8559 +18494TIP3 H210875 7.641 2.827 2.867 0.4706 1.2554 0.7767 +18495TIP3 OH210876 1.512 6.309 1.405 0.0010 0.2078 0.2138 +18495TIP3 H110877 1.582 6.278 1.464 1.0524 2.3326 0.1733 +18495TIP3 H210878 1.556 6.370 1.346 -2.0730 2.5171 0.9150 +18496TIP3 OH210879 7.929 10.644 3.049 -0.2279 0.1944 -0.1300 +18496TIP3 H110880 7.916 10.642 2.954 -1.4937 1.0221 -0.0025 +18496TIP3 H210881 8.011 10.597 3.063 -0.7116 -1.1686 -1.5152 +18497TIP3 OH210882 1.754 8.150 2.318 0.2094 -0.2514 0.4024 +18497TIP3 H110883 1.726 8.080 2.259 1.1084 0.1533 -0.5271 +18497TIP3 H210884 1.775 8.223 2.261 -0.0325 0.5567 1.3135 +18498TIP3 OH210885 0.909 3.858 18.844 -0.3535 -0.7970 0.6723 +18498TIP3 H110886 0.928 3.949 18.868 0.8779 -1.4827 2.6336 +18498TIP3 H210887 0.853 3.827 18.915 -3.3656 -0.7851 -1.5546 +18499TIP3 OH210888 4.023 2.459 22.647 0.2381 -0.2387 0.4639 +18499TIP3 H110889 4.090 2.392 22.656 0.1430 -0.8644 -2.4923 +18499TIP3 H210890 4.013 2.471 22.552 0.6723 4.4043 0.7516 +18500TIP3 OH210891 1.756 1.603 1.320 1.0379 -0.4835 -0.4649 +18500TIP3 H110892 1.719 1.575 1.404 0.6599 0.3333 -0.3524 +18500TIP3 H210893 1.704 1.679 1.295 1.5347 -0.3610 -1.1543 +18501TIP3 OH210894 10.116 2.361 2.011 0.4898 0.5219 -0.2356 +18501TIP3 H110895 10.066 2.436 2.044 1.0940 1.1615 -0.7244 +18501TIP3 H210896 10.083 2.347 1.922 1.5831 1.3611 -0.8021 +18502TIP3 OH210897 5.384 8.331 15.586 -0.1586 0.2987 0.3380 +18502TIP3 H110898 5.468 8.310 15.546 -0.7103 0.1928 -0.8176 +18502TIP3 H210899 5.383 8.283 15.668 2.1016 2.5458 1.8361 +18503TIP3 OH210900 11.589 11.244 22.500 0.5827 0.0709 0.3762 +18503TIP3 H110901 11.655 11.307 22.470 0.1351 0.0806 -0.6446 +18503TIP3 H210902 11.522 11.298 22.541 -0.6206 0.5053 -1.9786 +18504TIP3 OH210903 3.917 11.244 2.706 1.0547 -0.7584 0.7011 +18504TIP3 H110904 3.852 11.192 2.753 0.1492 -0.1438 0.1616 +18504TIP3 H210905 3.919 11.207 2.618 1.1736 -0.5395 0.6110 +18505TIP3 OH210906 8.321 2.990 2.011 0.0153 -0.4595 -0.4662 +18505TIP3 H110907 8.297 2.904 2.046 0.8164 -0.3642 0.3577 +18505TIP3 H210908 8.317 3.049 2.087 1.7536 -0.2437 -0.5062 +18506TIP3 OH210909 8.355 4.810 2.529 -0.0119 -0.1092 0.2810 +18506TIP3 H110910 8.269 4.778 2.501 1.1539 -1.6268 -1.8709 +18506TIP3 H210911 8.399 4.732 2.564 0.8031 0.4351 0.4819 +18507TIP3 OH210912 4.932 10.154 9.618 -0.0392 -0.0697 0.8838 +18507TIP3 H110913 4.877 10.227 9.587 0.6624 0.4562 0.8508 +18507TIP3 H210914 4.997 10.196 9.674 0.3972 -0.6716 0.8315 +18508TIP3 OH210915 9.206 4.867 23.316 0.1358 0.2012 0.0189 +18508TIP3 H110916 9.113 4.889 23.321 -0.8649 -2.9247 -1.7930 +18508TIP3 H210917 9.228 4.835 23.403 -0.9797 -0.4851 0.0764 +18509TIP3 OH210918 1.439 8.810 9.930 -0.0008 -0.0946 -0.1403 +18509TIP3 H110919 1.468 8.757 9.856 -1.1279 0.5866 -1.1015 +18509TIP3 H210920 1.519 8.833 9.976 0.6485 -1.2223 -0.6613 +18510TIP3 OH210921 11.178 8.428 2.633 -0.1636 0.3911 -0.2307 +18510TIP3 H110922 11.124 8.350 2.645 0.7943 -0.5840 -1.7803 +18510TIP3 H210923 11.259 8.409 2.680 -0.4946 1.1062 0.6430 +18511TIP3 OH210924 1.414 1.086 22.634 -0.1400 -0.2219 0.2798 +18511TIP3 H110925 1.460 1.074 22.551 -3.4541 0.2930 -1.8122 +18511TIP3 H210926 1.462 1.156 22.678 3.4235 -2.4030 0.3072 +18512TIP3 OH210927 10.737 0.018 3.044 0.0682 -0.2901 -0.2263 +18512TIP3 H110928 10.668 -0.043 3.070 -0.4499 0.0744 -0.7221 +18512TIP3 H210929 10.777 0.046 3.126 -1.2480 0.5106 0.1637 +18513TIP3 OH210930 6.965 8.485 8.214 0.2989 -0.1483 0.2313 +18513TIP3 H110931 7.003 8.425 8.150 0.0489 0.7799 -0.8370 +18513TIP3 H210932 6.889 8.523 8.169 0.2078 0.6446 1.0205 +18514TIP3 OH210933 4.691 5.105 1.063 0.0818 -0.0043 -0.6504 +18514TIP3 H110934 4.661 5.016 1.082 1.8758 -0.9503 -1.9197 +18514TIP3 H210935 4.611 5.153 1.042 -0.8443 -1.6062 -0.9817 +18515TIP3 OH210936 0.129 8.093 0.482 0.8533 -0.4052 0.6940 +18515TIP3 H110937 0.193 8.023 0.468 -0.0385 -1.1082 0.0952 +18515TIP3 H210938 0.046 8.057 0.452 0.4354 1.0367 0.0206 +18516TIP3 OH210939 3.392 7.168 23.152 -0.3092 0.2086 0.3693 +18516TIP3 H110940 3.402 7.248 23.203 -0.4185 -0.7871 2.0410 +18516TIP3 H210941 3.305 7.175 23.113 0.0757 1.3258 -0.3622 +18517TIP3 OH210942 6.523 9.371 22.764 -0.6783 0.0484 -0.2476 +18517TIP3 H110943 6.581 9.345 22.836 -0.6939 2.5967 0.7785 +18517TIP3 H210944 6.463 9.297 22.754 -0.5220 -0.4889 2.2201 +18518TIP3 OH210945 8.553 10.979 2.755 -0.1369 -0.1371 -0.5500 +18518TIP3 H110946 8.480 10.984 2.693 -0.5056 -1.8375 -0.2850 +18518TIP3 H210947 8.511 10.986 2.841 0.1608 0.0913 -0.4220 +18519TIP3 OH210948 5.577 8.207 19.906 -0.2324 -0.2533 -0.2279 +18519TIP3 H110949 5.616 8.148 19.842 1.3318 -1.0564 1.4204 +18519TIP3 H210950 5.488 8.223 19.872 -0.3816 -2.7675 -1.2088 +18520TIP3 OH210951 3.100 11.493 1.490 -0.8661 -0.2314 0.3402 +18520TIP3 H110952 3.122 11.448 1.571 0.5722 0.0757 0.1590 +18520TIP3 H210953 3.105 11.586 1.511 0.0706 -0.1385 -0.2000 +18521TIP3 OH210954 11.469 1.398 0.049 0.1929 0.6609 -0.1685 +18521TIP3 H110955 11.486 1.492 0.050 -0.6770 0.8229 -0.1350 +18521TIP3 H210956 11.377 1.390 0.027 0.3717 -0.2097 -0.6488 +18522TIP3 OH210957 11.483 3.563 21.316 -0.0126 0.3086 -0.2315 +18522TIP3 H110958 11.515 3.524 21.234 -2.9494 0.5936 -1.6543 +18522TIP3 H210959 11.416 3.624 21.288 -2.7592 -1.1977 2.4556 +18523TIP3 OH210960 0.294 7.730 22.357 -0.3202 0.3175 -0.3088 +18523TIP3 H110961 0.247 7.744 22.440 0.5229 0.7336 0.1198 +18523TIP3 H210962 0.276 7.809 22.306 -2.3486 -0.7325 -1.3056 +18524TIP3 OH210963 0.431 3.606 22.310 0.0733 0.0197 0.3312 +18524TIP3 H110964 0.452 3.596 22.217 -0.8498 1.1017 -0.0145 +18524TIP3 H210965 0.351 3.554 22.322 -0.3694 0.6660 0.2713 +18525TIP3 OH210966 1.163 3.029 2.666 -0.3162 0.1788 -0.6194 +18525TIP3 H110967 1.079 3.068 2.690 0.6740 2.3573 -0.3673 +18525TIP3 H210968 1.141 2.947 2.623 -2.4547 -0.5450 1.6066 +18526TIP3 OH210969 0.637 5.403 21.974 0.2058 0.0256 -0.1043 +18526TIP3 H110970 0.549 5.368 21.990 1.2271 -2.3474 0.7485 +18526TIP3 H210971 0.669 5.426 22.061 0.3320 1.1900 -0.4471 +18527TIP3 OH210972 11.399 8.139 0.792 0.4176 -1.0026 -0.2975 +18527TIP3 H110973 11.364 8.157 0.705 -0.3640 -0.3212 0.1345 +18527TIP3 H210974 11.321 8.127 0.847 0.8533 0.3292 0.6540 +18528TIP3 OH210975 4.848 4.376 3.486 0.0614 0.1438 -0.0913 +18528TIP3 H110976 4.907 4.452 3.488 0.4265 -0.1426 0.5884 +18528TIP3 H210977 4.762 4.412 3.508 0.1965 0.3914 0.0393 +18529TIP3 OH210978 3.027 0.595 19.406 -0.1000 0.5462 0.9169 +18529TIP3 H110979 3.101 0.598 19.346 -0.0234 1.2255 1.0348 +18529TIP3 H210980 3.007 0.687 19.424 -0.5395 0.3600 1.4164 +18530TIP3 OH210981 4.350 7.560 1.389 0.4333 -0.3487 0.0075 +18530TIP3 H110982 4.326 7.640 1.342 -0.6574 -1.3399 -1.2110 +18530TIP3 H210983 4.315 7.572 1.477 3.0394 1.8129 0.9039 +18531TIP3 OH210984 1.059 10.514 0.173 0.6449 -0.1165 -0.0811 +18531TIP3 H110985 1.120 10.448 0.141 0.0362 -1.2235 0.9651 +18531TIP3 H210986 0.988 10.515 0.109 1.4206 0.7246 -0.9648 +18532TIP3 OH210987 4.287 8.519 19.159 0.1325 0.1932 -0.3554 +18532TIP3 H110988 4.230 8.584 19.118 -0.0918 0.4624 0.3622 +18532TIP3 H210989 4.251 8.434 19.131 -2.7517 0.1982 2.6329 +18533TIP3 OH210990 6.325 1.182 21.417 0.2763 0.3524 -0.1400 +18533TIP3 H110991 6.232 1.206 21.414 0.6631 1.8965 -0.5228 +18533TIP3 H210992 6.325 1.087 21.424 -1.3543 0.4070 1.2572 +18534TIP3 OH210993 8.243 1.899 2.565 0.2064 0.0430 0.3397 +18534TIP3 H110994 8.332 1.881 2.535 -0.2975 0.5251 -1.5717 +18534TIP3 H210995 8.189 1.832 2.523 -0.3575 -0.1809 1.3957 +18535TIP3 OH210996 0.803 0.899 3.809 0.1453 0.3255 -0.0917 +18535TIP3 H110997 0.885 0.850 3.811 0.0168 0.0758 -0.6778 +18535TIP3 H210998 0.795 0.936 3.897 1.4898 1.3545 -0.3556 +18536TIP3 OH210999 7.307 5.496 1.201 -0.2845 -0.2025 0.4368 +18536TIP3 H111000 7.385 5.547 1.177 0.4314 -1.0677 0.8577 +18536TIP3 H211001 7.233 5.553 1.181 0.1432 -0.9249 -4.1821 +18537TIP3 OH211002 5.211 5.487 19.715 0.3317 -0.3678 -0.7261 +18537TIP3 H111003 5.248 5.553 19.658 0.7694 1.7589 1.8109 +18537TIP3 H211004 5.287 5.444 19.755 0.0461 -1.0111 -0.8575 +18538TIP3 OH211005 0.580 0.507 2.196 -0.1607 0.3915 -0.5012 +18538TIP3 H111006 0.595 0.499 2.102 -1.2340 -1.1989 -0.5835 +18538TIP3 H211007 0.486 0.523 2.204 -0.0736 0.5632 0.2972 +18539TIP3 OH211008 0.329 5.724 4.091 0.6259 0.5725 -0.2253 +18539TIP3 H111009 0.243 5.732 4.131 0.2598 0.0606 -0.8782 +18539TIP3 H211010 0.345 5.809 4.050 1.2029 1.2504 1.3577 +18540TIP3 OH211011 3.367 0.690 15.735 -0.0513 0.2398 -0.0993 +18540TIP3 H111012 3.438 0.648 15.784 0.7865 0.7067 -0.8945 +18540TIP3 H211013 3.300 0.622 15.727 1.2537 -0.9741 -1.3156 +18541TIP3 OH211014 7.006 11.559 3.422 -0.4006 -0.1238 -0.1877 +18541TIP3 H111015 6.981 11.476 3.463 -0.3472 -0.2840 -0.4830 +18541TIP3 H211016 6.937 11.575 3.357 -0.5062 0.1505 -0.0114 +18542TIP3 OH211017 6.496 2.257 14.694 -0.1442 -0.0554 0.2342 +18542TIP3 H111018 6.485 2.319 14.622 1.4276 1.3557 1.1447 +18542TIP3 H211019 6.415 2.264 14.745 0.9139 3.2004 1.7108 +18543TIP3 OH211020 5.321 0.662 3.652 -0.2897 0.2204 -0.5192 +18543TIP3 H111021 5.291 0.690 3.738 -0.7338 -0.1750 -0.5397 +18543TIP3 H211022 5.396 0.719 3.633 -0.4577 0.6026 -0.0661 +18544TIP3 OH211023 3.109 6.964 1.203 -0.0258 -0.1072 0.3901 +18544TIP3 H111024 3.176 6.926 1.146 0.3766 0.0457 0.7574 +18544TIP3 H211025 3.028 6.956 1.153 0.1284 -1.0321 0.2669 +18545TIP3 OH211026 3.867 5.541 10.990 0.2418 0.2823 -0.4444 +18545TIP3 H111027 3.958 5.510 10.983 -0.5482 -2.4396 0.3868 +18545TIP3 H211028 3.847 5.535 11.083 -0.9641 0.3501 -0.6932 +18546TIP3 OH211029 0.938 10.616 2.673 0.3212 -0.3508 0.0741 +18546TIP3 H111030 1.028 10.590 2.657 1.1704 1.5098 1.5296 +18546TIP3 H211031 0.924 10.693 2.618 -0.1654 -0.2241 0.3655 +18547TIP3 OH211032 0.375 7.282 23.306 0.2824 0.3622 0.5113 +18547TIP3 H111033 0.372 7.186 23.314 -1.6148 0.0469 -2.3482 +18547TIP3 H211034 0.328 7.314 23.382 -1.7505 -1.1894 -0.0008 +18548TIP3 OH211035 0.877 9.414 23.098 0.2668 0.1332 0.2534 +18548TIP3 H111036 0.826 9.351 23.047 -0.8113 0.1244 1.2827 +18548TIP3 H211037 0.968 9.397 23.074 0.1670 -2.7749 1.4434 +18549TIP3 OH211038 6.713 10.974 21.283 0.3105 0.0884 -0.2097 +18549TIP3 H111039 6.653 11.029 21.333 0.1322 0.6589 -1.0341 +18549TIP3 H211040 6.657 10.911 21.239 0.5276 -0.9075 0.8796 +18550TIP3 OH211041 2.553 0.197 21.264 0.1037 -0.2904 -0.6102 +18550TIP3 H111042 2.644 0.208 21.236 1.2309 -1.9800 1.9710 +18550TIP3 H211043 2.543 0.102 21.275 -1.6981 -0.0755 -0.0569 +18551TIP3 OH211044 9.162 7.139 12.549 -0.0648 0.0367 0.2545 +18551TIP3 H111045 9.104 7.088 12.605 0.8975 -0.1734 1.0811 +18551TIP3 H211046 9.244 7.145 12.598 0.4404 0.7868 -0.6542 +18552TIP3 OH211047 10.470 4.372 21.116 -0.2927 -0.0393 0.1589 +18552TIP3 H111048 10.506 4.283 21.119 0.9899 0.2940 -2.4499 +18552TIP3 H211049 10.536 4.426 21.160 -1.2553 -0.3608 2.0987 +18553TIP3 OH211050 8.432 8.431 1.178 -0.8269 -0.1835 0.9086 +18553TIP3 H111051 8.442 8.458 1.086 -3.6571 1.7797 1.0737 +18553TIP3 H211052 8.492 8.488 1.226 -1.7662 1.1240 0.5672 +18554TIP3 OH211053 4.561 4.523 19.505 -0.5612 0.7648 0.3333 +18554TIP3 H111054 4.636 4.524 19.446 -0.9867 -1.2824 -0.3106 +18554TIP3 H211055 4.590 4.471 19.580 -1.0144 0.8383 0.5653 +18555TIP3 OH211056 6.418 3.082 11.718 0.4979 0.1774 -0.6158 +18555TIP3 H111057 6.478 3.055 11.788 -0.4862 0.1078 0.2264 +18555TIP3 H211058 6.461 3.157 11.677 1.5022 -0.3332 -0.5167 +18556TIP3 OH211059 0.054 2.764 10.810 -0.7179 -0.2969 0.0940 +18556TIP3 H111060 0.136 2.767 10.761 -1.3201 -1.6372 -1.0448 +18556TIP3 H211061 0.080 2.739 10.898 0.3517 1.8225 0.4556 +18557TIP3 OH211062 11.015 3.120 15.436 0.1256 0.0687 -0.2377 +18557TIP3 H111063 11.013 3.154 15.526 0.9660 -1.2999 0.3341 +18557TIP3 H211064 11.090 3.165 15.396 -0.3323 0.7825 -0.3051 +18558TIP3 OH211065 6.244 11.526 16.587 0.3417 0.0070 -0.0477 +18558TIP3 H111066 6.329 11.525 16.630 -0.5006 -0.5740 1.7148 +18558TIP3 H211067 6.261 11.495 16.498 1.8933 -0.5763 0.4208 +18559TIP3 OH211068 2.654 11.466 23.176 0.3664 0.1722 0.0361 +18559TIP3 H111069 2.737 11.436 23.214 1.0063 1.9793 0.1592 +18559TIP3 H211070 2.667 11.460 23.082 -0.4226 -2.2008 0.0122 +18560TIP3 OH211071 6.396 3.362 22.386 0.6258 -0.2080 -0.2516 +18560TIP3 H111072 6.405 3.449 22.347 -0.2011 0.1111 0.2523 +18560TIP3 H211073 6.486 3.335 22.405 0.9151 0.3764 -0.7478 +18561TIP3 OH211074 6.075 10.469 21.975 0.4032 -0.4822 -0.1078 +18561TIP3 H111075 6.136 10.400 21.948 0.0008 -1.1802 0.7317 +18561TIP3 H211076 6.112 10.502 22.057 0.8476 0.6472 -0.7350 +18562TIP3 OH211077 5.552 4.536 23.072 -0.1888 -0.0385 -0.0342 +18562TIP3 H111078 5.546 4.454 23.024 0.8295 -0.4046 0.4340 +18562TIP3 H211079 5.461 4.559 23.092 -0.5680 -0.3269 -1.3625 +18563TIP3 OH211080 6.628 5.089 4.802 -0.3818 0.7788 0.1065 +18563TIP3 H111081 6.633 5.034 4.880 0.4006 -0.4490 -0.7699 +18563TIP3 H211082 6.696 5.155 4.814 1.6960 -1.0786 -0.7298 +18564TIP3 OH211083 8.246 6.578 15.181 -0.2135 0.0801 0.4362 +18564TIP3 H111084 8.200 6.545 15.258 0.8009 0.2224 1.1352 +18564TIP3 H211085 8.338 6.556 15.197 0.4586 2.7161 0.7190 +18565TIP3 OH211086 6.039 6.000 0.584 -0.3875 -0.2387 0.3380 +18565TIP3 H111087 5.982 5.925 0.603 -0.1488 -0.1167 1.6345 +18565TIP3 H211088 6.022 6.021 0.492 -1.1155 -1.3176 0.2117 +18566TIP3 OH211089 2.138 6.388 15.079 -0.2507 -0.0814 0.4760 +18566TIP3 H111090 2.098 6.304 15.101 1.5497 -1.5814 -1.5676 +18566TIP3 H211091 2.211 6.397 15.140 -0.9218 0.4454 1.2270 +18567TIP3 OH211092 2.094 1.099 19.048 -0.0413 -0.8389 0.2498 +18567TIP3 H111093 2.134 1.176 19.089 -0.7665 0.2679 -1.0465 +18567TIP3 H211094 2.168 1.043 19.024 0.7800 0.9118 -1.5847 +18568TIP3 OH211095 3.772 11.343 0.388 0.1308 -0.3092 0.2785 +18568TIP3 H111096 3.727 11.262 0.364 -0.0383 0.3114 -1.6307 +18568TIP3 H211097 3.708 11.392 0.440 -0.2171 -0.8356 0.3559 +18569TIP3 OH211098 2.350 4.764 23.387 0.3077 0.1475 0.4109 +18569TIP3 H111099 2.364 4.782 23.294 1.0066 0.6980 0.6120 +18569TIP3 H211100 2.407 4.690 23.406 -1.9050 -1.8354 -0.2063 +18570TIP3 OH211101 2.879 2.578 22.313 0.9566 0.4277 0.1061 +18570TIP3 H111102 2.907 2.530 22.391 -1.5632 0.3845 1.0728 +18570TIP3 H211103 2.832 2.654 22.347 0.5329 0.8623 -1.3823 +18571TIP3 OH211104 6.321 4.972 21.329 -0.3844 -0.4024 0.1621 +18571TIP3 H111105 6.252 5.032 21.299 -1.0226 -1.0478 0.3258 +18571TIP3 H211106 6.308 4.893 21.278 -0.1620 -0.7584 0.6496 +18572TIP3 OH211107 3.509 3.472 8.073 -0.3916 0.1326 0.3023 +18572TIP3 H111108 3.497 3.540 8.006 -0.6084 0.4528 0.6647 +18572TIP3 H211109 3.596 3.488 8.108 1.0069 -1.8683 -1.9599 +18573TIP3 OH211110 0.413 11.151 2.457 -0.2362 -0.1535 -0.1904 +18573TIP3 H111111 0.333 11.108 2.487 -0.6989 -0.0820 -1.2939 +18573TIP3 H211112 0.384 11.237 2.426 0.4615 0.3810 0.5783 +18574TIP3 OH211113 2.441 5.328 23.203 0.6088 -0.5161 -0.1580 +18574TIP3 H111114 2.473 5.398 23.260 -0.0198 -0.4618 0.1341 +18574TIP3 H211115 2.470 5.247 23.245 0.1348 -0.4775 0.2581 +18575TIP3 OH211116 10.818 1.215 20.834 0.3624 -0.1058 0.2063 +18575TIP3 H111117 10.810 1.203 20.928 1.9830 1.4248 0.5941 +18575TIP3 H211118 10.883 1.284 20.824 0.6982 -0.6585 -2.0583 +18576TIP3 OH211119 6.035 9.805 23.208 0.3830 -0.0360 -0.2424 +18576TIP3 H111120 6.101 9.746 23.171 -1.4342 -1.8279 -0.8191 +18576TIP3 H211121 5.975 9.822 23.136 0.2229 1.6413 0.2458 +18577TIP3 OH211122 6.672 11.100 21.765 0.6972 0.8065 -0.1635 +18577TIP3 H111123 6.721 11.025 21.797 1.0143 0.6828 -0.9296 +18577TIP3 H211124 6.612 11.122 21.837 0.8915 0.0874 0.2245 +18578TIP3 OH211125 0.511 9.424 21.349 -0.2010 0.3124 0.5758 +18578TIP3 H111126 0.430 9.389 21.385 -1.4649 1.3931 -1.0373 +18578TIP3 H211127 0.498 9.519 21.347 0.1242 0.3904 -1.7515 +18579TIP3 OH211128 1.019 4.336 22.016 -0.5957 -0.2846 0.3087 +18579TIP3 H111129 0.934 4.309 22.053 -0.1036 0.0858 1.7876 +18579TIP3 H211130 0.999 4.416 21.968 -1.4401 -1.3227 -1.1537 +18580TIP3 OH211131 2.003 10.415 0.096 0.4848 -0.1061 0.1664 +18580TIP3 H111132 2.066 10.348 0.070 -0.0562 -1.2364 1.5927 +18580TIP3 H211133 1.922 10.390 0.051 -0.3145 -1.7733 2.3155 +18581TIP3 OH211134 4.087 6.962 0.654 -0.3134 -0.5633 0.0369 +18581TIP3 H111135 4.016 7.005 0.608 -0.1337 -0.0399 0.2416 +18581TIP3 H211136 4.130 6.908 0.588 -2.1130 -2.4774 0.3388 +18582TIP3 OH211137 3.628 6.025 2.065 0.3790 0.5456 -0.2971 +18582TIP3 H111138 3.649 6.104 2.015 2.9505 -0.2340 -0.5732 +18582TIP3 H211139 3.561 6.054 2.127 1.4442 3.0469 -0.1901 +18583TIP3 OH211140 6.057 0.941 19.562 -0.5213 -0.2795 0.5213 +18583TIP3 H111141 5.990 0.874 19.546 -0.3717 -0.5137 0.8566 +18583TIP3 H211142 6.138 0.901 19.531 0.0386 -1.3275 3.0881 +18584TIP3 OH211143 7.340 7.130 3.081 0.6506 0.0309 -0.2951 +18584TIP3 H111144 7.410 7.074 3.115 -1.1744 -1.3196 1.5373 +18584TIP3 H211145 7.265 7.071 3.071 -0.9302 1.8405 0.1821 +18585TIP3 OH211146 8.267 5.427 19.481 0.1071 -0.3891 -0.3764 +18585TIP3 H111147 8.320 5.412 19.402 0.3238 -0.5250 -0.2076 +18585TIP3 H211148 8.225 5.342 19.498 3.7655 -1.9376 2.3861 +18586TIP3 OH211149 8.961 0.890 2.665 0.5261 0.4834 0.0167 +18586TIP3 H111150 8.887 0.940 2.630 0.0605 -0.2084 0.0022 +18586TIP3 H211151 9.005 0.856 2.588 2.3718 2.9265 -0.1495 +18587TIP3 OH211152 11.640 8.942 3.607 -0.1888 0.7935 0.2224 +18587TIP3 H111153 11.595 8.902 3.532 1.3526 -1.4629 0.3737 +18587TIP3 H211154 11.632 9.036 3.593 -1.8982 0.4449 -1.5532 +18588TIP3 OH211155 9.887 0.562 9.288 -0.2337 0.0339 0.3565 +18588TIP3 H111156 9.798 0.531 9.305 -0.2616 -0.5317 -0.7283 +18588TIP3 H211157 9.880 0.613 9.208 0.8396 -2.2567 -1.2989 +18589TIP3 OH211158 3.937 10.702 0.300 0.2477 -1.3607 0.4590 +18589TIP3 H111159 3.869 10.665 0.244 -2.2575 3.3680 -0.1480 +18589TIP3 H211160 4.001 10.739 0.239 -1.4118 1.9650 0.5510 +18590TIP3 OH211161 1.998 6.080 13.118 0.6923 -0.8801 0.2142 +18590TIP3 H111162 1.962 5.992 13.103 0.6189 -0.8863 0.4275 +18590TIP3 H211163 2.040 6.103 13.035 0.7672 -1.1428 0.1792 +18591TIP3 OH211164 6.473 7.202 3.853 -0.1345 0.0014 0.5692 +18591TIP3 H111165 6.474 7.297 3.841 0.7803 -0.1317 -0.7080 +18591TIP3 H211166 6.402 7.172 3.796 -1.1019 -0.0246 1.7472 +18592TIP3 OH211167 10.175 0.216 0.602 0.3743 0.4012 0.3688 +18592TIP3 H111168 10.207 0.150 0.541 1.8382 0.9624 0.4840 +18592TIP3 H211169 10.153 0.167 0.681 -0.8673 -0.2357 -0.3423 +18593TIP3 OH211170 6.204 0.939 14.139 -0.0907 0.6257 -0.5040 +18593TIP3 H111171 6.227 0.960 14.048 1.0785 0.2473 -0.3092 +18593TIP3 H211172 6.254 1.002 14.191 0.7530 -0.3989 -0.0582 +18594TIP3 OH211173 8.355 8.441 21.768 -0.3488 -0.0452 -0.0640 +18594TIP3 H111174 8.380 8.509 21.830 0.4695 -0.1834 -0.2256 +18594TIP3 H211175 8.289 8.481 21.712 -1.4981 -0.0876 1.2279 +18595TIP3 OH211176 0.882 4.366 1.677 -0.0671 -0.1244 -0.4649 +18595TIP3 H111177 0.896 4.459 1.695 -1.6991 0.4499 -1.8992 +18595TIP3 H211178 0.950 4.343 1.614 -0.2132 0.3378 -0.7945 +18596TIP3 OH211179 4.598 2.837 1.416 -0.3818 -0.7078 0.1800 +18596TIP3 H111180 4.591 2.901 1.487 -0.4630 0.2382 -0.6536 +18596TIP3 H211181 4.662 2.773 1.447 -0.0534 -0.0389 0.9009 +18597TIP3 OH211182 6.897 3.709 0.295 -0.5456 -0.2311 -0.5386 +18597TIP3 H111183 6.890 3.803 0.312 -0.2814 0.0806 -2.0505 +18597TIP3 H211184 6.951 3.702 0.216 -0.4278 -1.6668 -0.3717 +18598TIP3 OH211185 11.034 1.972 3.082 -0.1253 0.2242 0.3556 +18598TIP3 H111186 11.024 1.907 3.151 0.1655 -1.3739 -1.0294 +18598TIP3 H211187 10.963 2.034 3.097 -0.8541 -0.8022 1.3181 +18599TIP3 OH211188 10.120 4.123 3.053 -0.5114 -0.0973 0.4535 +18599TIP3 H111189 10.085 4.141 3.140 -0.7391 0.2520 0.2907 +18599TIP3 H211190 10.050 4.074 3.009 -0.5887 0.1453 0.3055 +18600TIP3 OH211191 3.413 3.497 23.132 0.1688 0.3001 -0.2096 +18600TIP3 H111192 3.356 3.563 23.172 0.1083 0.7513 -1.0035 +18600TIP3 H211193 3.436 3.535 23.047 0.4042 -0.5599 -0.5378 +18601TIP3 OH211194 6.960 4.842 3.152 0.5716 -0.5332 -0.4423 +18601TIP3 H111195 6.917 4.792 3.222 1.4075 -1.4625 -0.5631 +18601TIP3 H211196 6.935 4.797 3.071 0.9144 -0.4414 -0.6004 +18602TIP3 OH211197 11.177 10.542 20.891 0.2505 -0.3767 0.3973 +18602TIP3 H111198 11.136 10.629 20.891 1.3192 0.1376 1.0215 +18602TIP3 H211199 11.269 10.559 20.870 0.4278 -1.3827 0.3404 +18603TIP3 OH211200 6.876 2.362 20.358 -0.8607 -0.0425 -0.0842 +18603TIP3 H111201 6.969 2.385 20.353 -0.9379 0.3407 0.1692 +18603TIP3 H211202 6.850 2.349 20.267 -0.6372 0.1770 -0.1814 +18604TIP3 OH211203 5.317 6.838 1.444 -0.0304 0.2684 -0.6343 +18604TIP3 H111204 5.371 6.768 1.407 -0.2913 1.1296 -2.7912 +18604TIP3 H211205 5.371 6.875 1.514 1.5241 0.0556 -1.6583 +18605TIP3 OH211206 1.850 8.708 19.867 -0.0349 0.1513 -0.3635 +18605TIP3 H111207 1.918 8.698 19.801 -0.1565 -2.7500 -0.1453 +18605TIP3 H211208 1.776 8.656 19.834 -0.8348 0.3220 1.0864 +18606TIP3 OH211209 2.415 9.901 23.385 0.0354 -0.3468 0.4106 +18606TIP3 H111210 2.431 9.992 23.409 0.7696 -0.1957 -0.5957 +18606TIP3 H211211 2.499 9.858 23.395 0.2624 -0.3856 -1.3316 +18607TIP3 OH211212 0.626 4.765 22.856 0.0718 0.0443 -0.2218 +18607TIP3 H111213 0.559 4.741 22.919 -1.1556 0.8472 -1.1627 +18607TIP3 H211214 0.585 4.835 22.804 1.6354 0.5447 -0.8332 +18608TIP3 OH211215 6.873 4.948 0.600 0.0514 -0.2308 0.2257 +18608TIP3 H111216 6.857 5.039 0.622 -1.0365 -0.1371 -0.8830 +18608TIP3 H211217 6.800 4.900 0.638 -1.0824 -0.2337 -1.8157 +18609TIP3 OH211218 0.020 2.929 2.161 0.0403 -0.1584 0.1226 +18609TIP3 H111219 0.036 2.854 2.103 0.6775 -1.2984 1.6855 +18609TIP3 H211220 0.061 3.003 2.116 1.1801 -1.1529 -0.5481 +18610TIP3 OH211221 7.901 4.912 2.834 0.2353 0.0742 -0.2459 +18610TIP3 H111222 7.913 4.891 2.926 0.6597 0.9973 -0.0702 +18610TIP3 H211223 7.959 4.852 2.788 1.8649 1.1772 0.2713 +18611TIP3 OH211224 0.460 7.231 2.913 -0.2542 0.4203 0.0715 +18611TIP3 H111225 0.556 7.227 2.913 -0.2474 -1.8549 -1.9182 +18611TIP3 H211226 0.438 7.282 2.836 -0.5410 -1.8877 -1.4961 +18612TIP3 OH211227 5.486 5.723 2.027 0.7025 -0.7894 0.1412 +18612TIP3 H111228 5.416 5.668 2.062 1.0066 -0.4693 1.3110 +18612TIP3 H211229 5.448 5.766 1.950 0.3377 -2.3154 -0.5704 +18613TIP3 OH211230 8.553 8.466 22.412 0.6833 -0.4004 -0.1744 +18613TIP3 H111231 8.613 8.398 22.443 0.7335 -0.0150 0.6143 +18613TIP3 H211232 8.568 8.540 22.471 -0.0366 -0.0359 -0.4296 +18614TIP3 OH211233 11.153 10.031 20.257 0.0107 -0.3009 -0.2933 +18614TIP3 H111234 11.073 10.079 20.278 0.5873 0.8897 -0.7027 +18614TIP3 H211235 11.134 9.987 20.175 -0.2044 0.0506 -0.4359 +18615TIP3 OH211236 3.074 8.419 4.379 -0.2058 0.1338 0.0690 +18615TIP3 H111237 3.091 8.374 4.462 -0.4811 -1.7009 -0.8171 +18615TIP3 H211238 3.115 8.364 4.313 -0.9636 0.9585 -1.1381 +18616TIP3 OH211239 1.854 5.764 3.419 -0.0079 -0.5279 0.4727 +18616TIP3 H111240 1.949 5.762 3.403 -0.4263 -1.1558 -2.6474 +18616TIP3 H211241 1.817 5.792 3.335 -2.6597 -1.2729 1.3051 +18617TIP3 OH211242 5.509 3.805 22.710 -0.4265 -0.0367 -0.2203 +18617TIP3 H111243 5.597 3.811 22.749 -0.8324 0.1012 0.7082 +18617TIP3 H211244 5.482 3.715 22.727 0.1069 -0.5100 -1.7983 +18618TIP3 OH211245 9.903 6.324 2.292 -0.5111 0.3468 0.3788 +18618TIP3 H111246 9.931 6.233 2.281 -0.6519 0.1091 1.8099 +18618TIP3 H211247 9.904 6.360 2.203 2.4179 -0.1932 0.0944 +18619TIP3 OH211248 11.659 6.220 20.519 -0.0054 -0.4386 0.1985 +18619TIP3 H111249 11.577 6.169 20.521 -0.2192 -0.0866 1.2992 +18619TIP3 H211250 11.654 6.275 20.597 0.4417 0.9349 -0.7077 +18620TIP3 OH211251 2.217 4.195 20.395 -0.1988 -0.3056 0.4403 +18620TIP3 H111252 2.241 4.255 20.465 -0.5729 1.3752 -0.8194 +18620TIP3 H211253 2.300 4.170 20.355 -0.1691 1.5405 -0.7333 +18621TIP3 OH211254 2.535 7.601 3.094 -0.3458 -0.1470 -0.0162 +18621TIP3 H111255 2.549 7.560 3.179 1.2306 0.5228 0.0921 +18621TIP3 H211256 2.599 7.559 3.036 -2.8753 -2.2359 -1.5339 +18622TIP3 OH211257 0.049 8.900 2.503 0.2861 -0.4141 -0.2448 +18622TIP3 H111258 0.005 8.978 2.537 0.2713 0.0794 -1.3260 +18622TIP3 H211259 0.141 8.912 2.524 0.1735 -0.4914 0.2925 +18623TIP3 OH211260 10.936 0.386 0.619 0.0820 0.0108 -0.0762 +18623TIP3 H111261 10.852 0.348 0.594 -0.3763 0.8864 0.0631 +18623TIP3 H211262 10.915 0.442 0.694 0.7129 0.5255 -0.2730 +18624TIP3 OH211263 2.380 1.970 8.343 -0.2948 0.3513 0.2273 +18624TIP3 H111264 2.424 1.958 8.258 0.9376 0.9021 0.7678 +18624TIP3 H211265 2.364 2.064 8.348 -1.7794 0.1358 -0.0534 +18625TIP3 OH211266 0.023 6.293 3.089 0.1486 -0.4525 -0.1891 +18625TIP3 H111267 0.063 6.340 3.162 -1.6034 -0.6971 1.0050 +18625TIP3 H211268 0.039 6.200 3.110 1.6735 -0.5054 -1.3870 +18626TIP3 OH211269 4.843 5.007 1.697 0.2474 -0.9348 0.1843 +18626TIP3 H111270 4.915 4.994 1.759 -1.6794 0.5941 2.9830 +18626TIP3 H211271 4.785 4.933 1.711 -1.8240 0.9755 2.8847 +18627TIP3 OH211272 2.053 8.393 22.572 0.3725 -0.2255 0.2787 +18627TIP3 H111273 2.102 8.459 22.523 -0.0254 1.5317 2.1107 +18627TIP3 H211274 1.994 8.443 22.629 -1.3183 -2.2101 0.4170 +18628TIP3 OH211275 11.649 2.306 0.403 0.2553 0.2119 -0.4495 +18628TIP3 H111276 11.738 2.342 0.408 0.5878 -0.7170 1.3067 +18628TIP3 H211277 11.638 2.260 0.486 -1.2168 -1.2203 -1.3901 +18629TIP3 OH211278 4.804 7.469 1.577 -0.3858 -0.1390 0.6970 +18629TIP3 H111279 4.719 7.451 1.537 -0.3117 0.2833 0.3421 +18629TIP3 H211280 4.842 7.383 1.593 -0.5192 -0.3176 0.0777 +18630TIP3 OH211281 5.528 6.851 22.115 -0.3208 0.1656 -0.1359 +18630TIP3 H111282 5.433 6.852 22.121 -0.3416 -1.7182 0.5282 +18630TIP3 H211283 5.558 6.878 22.201 -0.2070 1.7105 -0.6288 +18631TIP3 OH211284 1.551 8.763 20.431 0.0489 -0.0387 0.3783 +18631TIP3 H111285 1.609 8.816 20.486 -0.8874 -0.8997 2.2795 +18631TIP3 H211286 1.596 8.759 20.346 1.2067 1.9125 0.8317 +18632TIP3 OH211287 0.237 5.273 22.675 0.0037 0.2086 0.4724 +18632TIP3 H111288 0.268 5.259 22.765 0.4310 -0.6118 0.2042 +18632TIP3 H211289 0.234 5.368 22.666 1.1182 0.3181 0.9772 +18633TIP3 OH211290 0.951 7.584 12.680 0.1282 0.0367 -0.2866 +18633TIP3 H111291 1.023 7.595 12.618 -0.1891 1.0378 -0.4966 +18633TIP3 H211292 0.971 7.502 12.725 2.7444 1.4783 1.4267 +18634TIP3 OH211293 6.964 0.309 1.043 0.0529 0.2079 -0.3916 +18634TIP3 H111294 7.020 0.343 0.973 0.6461 1.1274 0.4947 +18634TIP3 H211295 6.986 0.364 1.119 -0.5704 -0.7651 0.5106 +18635TIP3 OH211296 7.735 0.114 20.895 -0.0382 -0.4345 -0.7124 +18635TIP3 H111297 7.703 0.033 20.856 1.1441 -1.1500 -0.2549 +18635TIP3 H211298 7.822 0.091 20.929 -0.8126 0.2535 1.9661 +18636TIP3 OH211299 0.815 11.438 1.501 -0.3090 0.9845 0.3354 +18636TIP3 H111300 0.891 11.384 1.523 -0.5741 1.3985 2.4766 +18636TIP3 H211301 0.828 11.519 1.550 -2.1282 1.0460 0.7986 +18637TIP3 OH211302 1.281 11.619 13.167 -0.4172 0.1587 0.1509 +18637TIP3 H111303 1.335 11.698 13.172 -0.9843 0.5426 0.2871 +18637TIP3 H211304 1.295 11.574 13.250 1.9001 -1.2313 -0.8736 +18638TIP3 OH211305 4.867 5.669 20.835 0.3278 0.0403 -0.2506 +18638TIP3 H111306 4.800 5.712 20.782 0.8461 -2.4562 -3.1947 +18638TIP3 H211307 4.819 5.602 20.885 0.3586 -0.3717 -0.7709 +18639TIP3 OH211308 3.736 10.730 9.049 0.5565 -0.0812 -0.0219 +18639TIP3 H111309 3.739 10.807 9.106 1.1322 1.9101 -2.5690 +18639TIP3 H211310 3.644 10.722 9.025 0.2071 -1.3054 1.5819 +18640TIP3 OH211311 2.871 4.667 21.220 -0.5664 0.0791 -0.1581 +18640TIP3 H111312 2.860 4.757 21.250 1.2629 0.2257 0.2056 +18640TIP3 H211313 2.961 4.663 21.188 -0.3400 -1.8002 0.5410 +18641TIP3 OH211314 1.995 8.374 21.819 -0.1757 -0.2274 0.0658 +18641TIP3 H111315 1.930 8.331 21.763 -0.2399 0.3003 -0.2675 +18641TIP3 H211316 2.076 8.326 21.802 -0.5591 -1.2072 0.8443 +18642TIP3 OH211317 7.363 5.312 2.872 0.1600 -0.3300 -0.2647 +18642TIP3 H111318 7.289 5.253 2.884 0.4045 -0.5086 0.4361 +18642TIP3 H211319 7.433 5.275 2.926 0.7595 -0.1482 -0.8885 +18643TIP3 OH211320 4.173 0.822 19.465 -0.3847 0.1828 0.2091 +18643TIP3 H111321 4.159 0.792 19.375 -1.1224 -0.2956 0.4749 +18643TIP3 H211322 4.215 0.907 19.455 1.7338 -0.8779 -0.5601 +18644TIP3 OH211323 11.455 4.859 23.580 0.6421 0.2346 0.1071 +18644TIP3 H111324 11.540 4.829 23.614 0.4759 1.2532 1.5189 +18644TIP3 H211325 11.474 4.892 23.492 1.8626 1.0946 0.6607 +18645TIP3 OH211326 5.777 1.939 22.120 0.3453 0.5564 -0.5797 +18645TIP3 H111327 5.779 1.854 22.076 -0.3133 0.8836 -1.2557 +18645TIP3 H211328 5.829 1.996 22.064 1.0548 0.5365 0.0397 +18646TIP3 OH211329 9.956 8.569 15.926 0.0576 0.0900 0.0331 +18646TIP3 H111330 9.867 8.538 15.909 -0.3643 0.7674 0.9429 +18646TIP3 H211331 9.974 8.543 16.016 1.4589 -1.5894 -0.6545 +18647TIP3 OH211332 11.634 1.832 3.493 0.4720 -0.4116 -0.5541 +18647TIP3 H111333 11.606 1.767 3.429 -1.1640 -0.3242 0.0325 +18647TIP3 H211334 11.723 1.855 3.466 1.6201 -3.7575 -0.0950 +18648TIP3 OH211335 7.651 0.712 3.681 0.5108 -0.1988 -0.1619 +18648TIP3 H111336 7.744 0.719 3.706 0.1586 2.4445 0.6515 +18648TIP3 H211337 7.603 0.726 3.762 -0.6288 -0.7801 -0.7141 +18649TIP3 OH211338 4.107 11.586 3.980 -0.1110 0.4828 0.3403 +18649TIP3 H111339 4.161 11.664 3.991 -0.8893 0.7437 3.1102 +18649TIP3 H211340 4.021 11.619 3.953 -1.1022 0.9612 3.6318 +18650TIP3 OH211341 1.730 1.956 20.790 0.1533 -0.1976 -0.0610 +18650TIP3 H111342 1.778 2.000 20.859 -3.2618 -0.8896 3.0794 +18650TIP3 H211343 1.722 1.865 20.820 1.7062 -1.5752 -3.3253 +18651TIP3 OH211344 4.677 4.685 19.736 -0.2623 -0.2369 0.0633 +18651TIP3 H111345 4.737 4.685 19.661 -1.0199 -1.8052 -0.6061 +18651TIP3 H211346 4.694 4.601 19.779 -1.6510 -0.5109 0.1136 +18652TIP3 OH211347 0.532 8.198 21.253 0.4494 0.2779 -0.3412 +18652TIP3 H111348 0.598 8.196 21.323 -0.1327 -1.4063 0.2057 +18652TIP3 H211349 0.449 8.208 21.299 0.1496 0.3026 -0.8872 +18653TIP3 OH211350 8.338 6.300 15.562 -0.1232 -0.3040 -0.3974 +18653TIP3 H111351 8.255 6.271 15.600 -0.4753 -0.5907 -1.3494 +18653TIP3 H211352 8.313 6.345 15.481 0.5658 0.8717 0.0209 +18654TIP3 OH211353 3.754 10.425 15.091 0.0496 -0.3108 0.2591 +18654TIP3 H111354 3.714 10.412 15.005 -0.4293 0.1986 0.3996 +18654TIP3 H211355 3.692 10.480 15.139 1.2739 1.1740 0.2227 +18655TIP3 OH211356 1.694 6.281 4.180 -0.2880 -0.2395 -0.4298 +18655TIP3 H111357 1.651 6.343 4.121 1.7818 -1.5283 -3.5934 +18655TIP3 H211358 1.784 6.312 4.187 0.0541 -1.3179 0.2378 +18656TIP3 OH211359 0.521 3.232 0.503 -0.9363 -0.1385 -0.1331 +18656TIP3 H111360 0.475 3.241 0.587 0.9538 0.7764 0.8554 +18656TIP3 H211361 0.451 3.239 0.438 -2.4931 -1.1131 1.3348 +18657TIP3 OH211362 0.120 7.141 19.465 -0.0526 0.0012 -0.2270 +18657TIP3 H111363 0.154 7.205 19.403 -0.7244 -0.4392 -1.0670 +18657TIP3 H211364 0.190 7.131 19.530 -0.3501 2.3863 0.5576 +18658TIP3 OH211365 2.513 10.514 22.493 0.0950 -0.7684 0.3530 +18658TIP3 H111366 2.512 10.539 22.585 -0.2709 0.7065 -0.0264 +18658TIP3 H211367 2.595 10.550 22.458 0.1570 -1.1754 0.0684 +18659TIP3 OH211368 8.773 9.989 1.061 -0.2060 -1.1700 0.7578 +18659TIP3 H111369 8.784 9.942 0.978 0.0014 0.9202 -0.4601 +18659TIP3 H211370 8.678 9.995 1.073 -0.2801 0.0949 -0.3002 +18660TIP3 OH211371 4.845 6.477 3.372 -0.0467 0.5800 -0.0030 +18660TIP3 H111372 4.785 6.535 3.419 -1.1605 1.5355 -2.4179 +18660TIP3 H211373 4.931 6.493 3.413 -0.7571 2.1031 0.9885 +18661TIP3 OH211374 5.442 4.144 12.719 0.3063 0.0947 -0.1743 +18661TIP3 H111375 5.355 4.184 12.715 -0.4054 -1.4811 -2.0642 +18661TIP3 H211376 5.431 4.070 12.780 -0.5395 -1.7967 -2.4553 +18662TIP3 OH211377 2.853 7.622 20.574 -0.3269 -0.1393 0.2800 +18662TIP3 H111378 2.839 7.562 20.501 0.5084 -0.0507 0.0327 +18662TIP3 H211379 2.911 7.575 20.633 2.3157 1.2511 -1.0506 +18663TIP3 OH211380 9.742 0.295 16.660 -0.1871 -0.0544 -0.2067 +18663TIP3 H111381 9.695 0.342 16.591 -1.4433 -0.8201 0.0974 +18663TIP3 H211382 9.691 0.311 16.739 0.5734 -0.1744 0.3218 +18664TIP3 OH211383 10.256 10.992 2.177 0.2029 0.2146 -0.1856 +18664TIP3 H111384 10.200 11.059 2.215 0.1405 -1.0701 2.1673 +18664TIP3 H211385 10.197 10.921 2.153 0.4319 0.3834 -1.3219 +18665TIP3 OH211386 6.755 3.830 1.335 -0.0691 -0.0449 0.3439 +18665TIP3 H111387 6.823 3.772 1.303 0.4487 1.2400 -0.9942 +18665TIP3 H211388 6.800 3.913 1.354 -0.8490 0.0840 1.8249 +18666TIP3 OH211389 1.845 6.510 20.741 -0.4192 -0.6048 0.1840 +18666TIP3 H111390 1.889 6.538 20.661 0.1343 1.1327 1.0359 +18666TIP3 H211391 1.892 6.430 20.767 -1.1614 -1.6903 -1.6186 +18667TIP3 OH211392 9.894 1.350 23.373 0.0341 -0.4915 -0.1756 +18667TIP3 H111393 9.836 1.278 23.397 -2.7488 2.0310 1.3532 +18667TIP3 H211394 9.879 1.364 23.280 0.8412 -1.9761 -0.5663 +18668TIP3 OH211395 4.289 3.507 3.034 -0.6342 0.7615 -0.2364 +18668TIP3 H111396 4.300 3.451 2.957 -1.9834 1.0678 -0.6811 +18668TIP3 H211397 4.377 3.518 3.069 -0.3052 -1.5142 -0.2121 +18669TIP3 OH211398 7.666 6.742 15.565 -0.4234 0.4787 -0.4147 +18669TIP3 H111399 7.737 6.771 15.621 -1.9521 -0.3612 2.0942 +18669TIP3 H211400 7.671 6.646 15.566 -1.4961 0.4115 -0.3208 +18670TIP3 OH211401 11.074 1.453 1.395 -0.5829 -0.3586 0.1191 +18670TIP3 H111402 11.025 1.535 1.387 0.2884 0.2627 0.9006 +18670TIP3 H211403 11.044 1.400 1.322 -0.7632 0.8740 -0.7320 +18671TIP3 OH211404 4.353 10.990 0.066 0.3143 0.3553 -0.0449 +18671TIP3 H111405 4.417 11.030 0.126 1.0068 -0.7452 -0.0228 +18671TIP3 H211406 4.372 10.897 0.070 -0.7942 0.0896 -0.6579 +18672TIP3 OH211407 8.879 1.868 2.400 -0.2311 -0.1070 0.6259 +18672TIP3 H111408 8.854 1.805 2.332 1.9566 -0.2889 -0.0654 +18672TIP3 H211409 8.887 1.951 2.354 -0.3606 0.1216 1.0063 +18673TIP3 OH211410 4.950 11.121 3.353 -0.0891 -0.5938 0.0696 +18673TIP3 H111411 4.971 11.213 3.365 0.3555 -0.6422 -0.3161 +18673TIP3 H211412 4.855 11.118 3.350 -0.1147 -0.1882 0.3947 +18674TIP3 OH211413 2.251 6.602 21.945 -0.0046 -0.4552 0.0965 +18674TIP3 H111414 2.222 6.513 21.963 0.3727 -1.5462 -3.7987 +18674TIP3 H211415 2.184 6.639 21.888 1.1281 0.7702 -0.5123 +18675TIP3 OH211416 7.547 6.817 1.064 -0.0858 0.0861 -0.0982 +18675TIP3 H111417 7.527 6.760 1.138 0.2193 -1.0831 -0.8880 +18675TIP3 H211418 7.567 6.757 0.992 1.3244 1.1869 -0.6727 +18676TIP3 OH211419 1.694 8.980 3.155 0.2351 -0.2212 -0.3581 +18676TIP3 H111420 1.607 9.011 3.132 -0.0679 -0.2003 0.7297 +18676TIP3 H211421 1.751 9.056 3.143 -0.5548 1.0198 2.6232 +18677TIP3 OH211422 8.136 11.488 9.517 0.4150 -0.1169 -0.1134 +18677TIP3 H111423 8.187 11.567 9.535 0.2193 -0.2133 0.9568 +18677TIP3 H211424 8.200 11.417 9.523 0.0413 -0.3421 2.2512 +18678TIP3 OH211425 9.848 0.730 0.673 -0.4461 0.7921 0.0707 +18678TIP3 H111426 9.757 0.747 0.649 -0.4883 -1.0781 -1.3230 +18678TIP3 H211427 9.844 0.662 0.740 -0.0874 -0.4745 -1.1373 +18679TIP3 OH211428 7.250 9.062 3.246 0.1497 0.6614 0.5213 +18679TIP3 H111429 7.283 8.981 3.286 0.0255 0.5983 0.4984 +18679TIP3 H211430 7.194 9.101 3.314 -2.3014 -0.8197 -0.4880 +18680TIP3 OH211431 0.529 4.537 21.819 0.0269 -0.0838 -0.3481 +18680TIP3 H111432 0.439 4.517 21.842 -0.0322 1.1447 0.6088 +18680TIP3 H211433 0.540 4.629 21.843 1.8548 -0.5002 0.5904 +18681TIP3 OH211434 4.766 10.702 11.966 1.3911 -0.3120 -0.1373 +18681TIP3 H111435 4.790 10.639 11.899 -0.2798 0.4153 -1.4935 +18681TIP3 H211436 4.704 10.655 12.022 0.4445 -0.0351 -0.9213 +18682TIP3 OH211437 0.338 7.271 3.477 0.6471 -0.2883 -0.1117 +18682TIP3 H111438 0.364 7.207 3.411 1.0551 -0.1981 -0.0378 +18682TIP3 H211439 0.420 7.308 3.509 0.4173 0.2682 -0.1510 +18683TIP3 OH211440 5.511 4.667 0.471 -0.0756 -0.1311 -0.1615 +18683TIP3 H111441 5.587 4.725 0.479 0.4602 -0.9787 1.0724 +18683TIP3 H211442 5.443 4.711 0.522 -0.3953 0.5395 -1.1230 +18684TIP3 OH211443 11.430 6.029 22.152 -0.4463 -0.0576 0.3589 +18684TIP3 H111444 11.523 6.008 22.142 -0.0800 2.0546 -1.7185 +18684TIP3 H211445 11.384 5.950 22.123 0.7281 -0.5813 -0.1404 +18685TIP3 OH211446 1.100 3.583 13.801 0.3301 0.1913 -0.0859 +18685TIP3 H111447 1.026 3.526 13.819 0.6826 -0.4018 -0.5044 +18685TIP3 H211448 1.077 3.630 13.721 1.1430 -1.3106 -1.2516 +18686TIP3 OH211449 8.084 7.599 21.051 -0.3609 0.1184 0.0555 +18686TIP3 H111450 8.103 7.684 21.012 2.0262 -0.1656 0.4759 +18686TIP3 H211451 8.081 7.539 20.977 -0.7187 0.3375 -0.1133 +18687TIP3 OH211452 9.181 4.880 21.578 0.0653 0.0416 -0.1617 +18687TIP3 H111453 9.125 4.890 21.501 0.5401 -1.5289 -0.7456 +18687TIP3 H211454 9.121 4.863 21.650 -0.4267 2.0923 -0.0303 +18688TIP3 OH211455 4.516 10.055 21.592 0.2003 -0.3514 -0.1342 +18688TIP3 H111456 4.495 10.121 21.658 -0.1341 -0.1524 -0.4370 +18688TIP3 H211457 4.548 10.105 21.517 0.5820 -0.5775 -0.1265 +18689TIP3 OH211458 3.625 3.898 3.823 0.7372 -0.0911 0.0327 +18689TIP3 H111459 3.534 3.918 3.800 0.6031 -1.6493 -0.9456 +18689TIP3 H211460 3.670 3.890 3.739 1.4679 -0.6832 0.4681 +18690TIP3 OH211461 6.860 6.354 13.142 0.7004 -0.4697 -0.4432 +18690TIP3 H111462 6.872 6.416 13.070 2.2986 0.4164 0.5184 +18690TIP3 H211463 6.771 6.321 13.131 0.1694 1.2011 -1.6187 +18691TIP3 OH211464 5.779 11.360 0.695 -0.3450 0.1310 0.0317 +18691TIP3 H111465 5.825 11.277 0.703 -0.6730 0.0349 1.0709 +18691TIP3 H211466 5.826 11.407 0.626 0.0344 -0.7826 -0.3466 +18692TIP3 OH211467 2.637 5.566 19.194 0.3342 -0.3432 -0.5511 +18692TIP3 H111468 2.584 5.583 19.272 2.4740 -1.0263 1.1344 +18692TIP3 H211469 2.601 5.624 19.128 -0.8656 1.0793 1.2541 +18693TIP3 OH211470 5.012 7.653 0.930 0.1927 0.1455 0.3747 +18693TIP3 H111471 4.916 7.646 0.934 0.2817 -2.7459 -0.2111 +18693TIP3 H211472 5.040 7.647 1.022 -0.1599 1.2194 0.5673 +18694TIP3 OH211473 5.747 2.597 21.341 -0.3780 -0.0007 0.0926 +18694TIP3 H111474 5.696 2.540 21.398 -0.0525 -0.2830 0.1086 +18694TIP3 H211475 5.728 2.686 21.372 0.3877 -0.1840 1.1504 +18695TIP3 OH211476 6.661 3.466 15.957 0.2306 -0.5033 0.4881 +18695TIP3 H111477 6.695 3.403 16.021 0.0778 -0.5795 0.4959 +18695TIP3 H211478 6.739 3.499 15.912 0.3415 -0.4353 0.7256 +18696TIP3 OH211479 11.420 9.602 1.185 -0.3713 -0.0759 -0.6429 +18696TIP3 H111480 11.457 9.587 1.273 0.0659 2.2045 -0.3733 +18696TIP3 H211481 11.483 9.562 1.125 -1.0756 -2.3931 0.0375 +18697TIP3 OH211482 6.256 5.998 12.819 0.0556 0.4279 -0.0922 +18697TIP3 H111483 6.261 5.928 12.754 1.2153 0.0766 0.3555 +18697TIP3 H211484 6.243 6.078 12.767 -0.3273 0.0087 -0.6619 +18698TIP3 OH211485 3.649 6.883 22.157 0.4646 0.1739 0.1994 +18698TIP3 H111486 3.583 6.855 22.094 0.8432 -1.5427 0.5025 +18698TIP3 H211487 3.608 6.954 22.206 -1.3159 -1.0890 0.6172 +18699TIP3 OH211488 4.155 11.302 3.421 -0.1678 -0.0273 -0.3722 +18699TIP3 H111489 4.139 11.283 3.514 -1.4777 1.1086 -0.3362 +18699TIP3 H211490 4.108 11.234 3.374 1.6399 -1.4474 -0.2480 +18700TIP3 OH211491 7.358 3.418 4.751 0.1350 0.0100 -0.3037 +18700TIP3 H111492 7.270 3.392 4.779 0.1991 -1.1538 -1.1201 +18700TIP3 H211493 7.361 3.512 4.768 -0.7108 -0.1878 1.1856 +18701TIP3 OH211494 4.915 8.832 7.886 0.4927 0.3365 0.0257 +18701TIP3 H111495 4.996 8.852 7.839 1.2204 -0.2734 0.9983 +18701TIP3 H211496 4.919 8.738 7.903 -2.9323 -1.0024 -4.5935 +18702TIP3 OH211497 6.228 11.678 17.587 -0.5592 0.4077 0.5689 +18702TIP3 H111498 6.203 11.743 17.653 -0.7059 -1.5196 2.5166 +18702TIP3 H211499 6.316 11.651 17.611 -1.4250 -1.9344 1.4343 +18703TIP3 OH211500 11.321 8.270 21.936 0.3537 0.4523 -0.7699 +18703TIP3 H111501 11.397 8.236 21.982 -1.3160 -1.6307 0.6579 +18703TIP3 H211502 11.257 8.199 21.938 -1.9549 2.3551 -1.1735 +18704TIP3 OH211503 3.999 8.520 2.655 0.5299 0.0056 -0.8362 +18704TIP3 H111504 4.048 8.582 2.602 -1.3135 -0.4833 -3.2672 +18704TIP3 H211505 3.994 8.441 2.602 -0.9848 -0.6928 0.2659 +18705TIP3 OH211506 5.759 8.426 10.216 0.5110 0.0771 -0.3112 +18705TIP3 H111507 5.708 8.481 10.276 2.7892 0.9586 0.9039 +18705TIP3 H211508 5.766 8.342 10.260 1.2348 0.3800 0.1663 +18706TIP3 OH211509 0.415 10.994 22.424 0.3463 -0.5962 0.0937 +18706TIP3 H111510 0.476 10.924 22.445 0.6609 -0.0105 1.2442 +18706TIP3 H211511 0.467 11.074 22.433 0.2246 -0.2202 -2.0145 +18707TIP3 OH211512 1.992 8.108 1.451 -0.6033 0.6679 -0.8877 +18707TIP3 H111513 1.962 8.018 1.465 -3.2437 1.3934 -1.3301 +18707TIP3 H211514 1.937 8.161 1.509 1.7342 1.9442 0.2790 +18708TIP3 OH211515 1.097 3.855 2.885 0.6584 -0.3042 -0.6841 +18708TIP3 H111516 1.161 3.919 2.854 -0.5974 0.8284 -1.0299 +18708TIP3 H211517 1.065 3.812 2.806 -0.0083 0.1160 -0.6477 +18709TIP3 OH211518 2.275 10.936 19.672 -0.2197 0.0346 -0.5414 +18709TIP3 H111519 2.244 10.859 19.626 -1.7859 -0.9676 2.0028 +18709TIP3 H211520 2.223 10.940 19.752 1.7072 2.1631 0.7543 +18710TIP3 OH211521 7.992 8.252 11.543 0.0872 0.1720 -0.5725 +18710TIP3 H111522 8.044 8.321 11.586 1.0293 -1.2572 0.6811 +18710TIP3 H211523 7.975 8.189 11.612 -0.9103 -0.7918 -1.6595 +18711TIP3 OH211524 9.915 4.056 2.827 -0.1995 -0.0770 0.2265 +18711TIP3 H111525 9.858 4.116 2.779 0.5300 1.3038 1.0239 +18711TIP3 H211526 9.976 4.022 2.762 -0.0789 0.7224 -0.0772 +18712TIP3 OH211527 1.333 1.930 20.223 -0.4185 -0.1012 -0.2729 +18712TIP3 H111528 1.390 1.953 20.149 -0.2559 0.9268 0.1542 +18712TIP3 H211529 1.268 2.000 20.226 -0.6069 -0.2981 0.3806 +18713TIP3 OH211530 6.302 11.001 16.772 -0.5299 -0.3681 -0.7715 +18713TIP3 H111531 6.330 10.994 16.681 -0.8031 -0.9336 -0.8191 +18713TIP3 H211532 6.291 11.095 16.787 2.6280 0.0327 -0.3632 +18714TIP3 OH211533 1.867 8.592 8.237 0.2999 0.1862 0.4347 +18714TIP3 H111534 1.782 8.617 8.201 1.0550 1.9046 -0.2831 +18714TIP3 H211535 1.896 8.518 8.184 -0.4846 -0.0443 0.3229 +18715TIP3 OH211536 5.005 4.569 1.758 0.2167 -0.0223 -0.5156 +18715TIP3 H111537 4.972 4.625 1.688 1.0045 0.3675 -0.5807 +18715TIP3 H211538 4.927 4.523 1.791 -0.7084 2.0916 0.4552 +18716TIP3 OH211539 3.488 6.993 22.870 0.3613 -0.1896 -0.0771 +18716TIP3 H111540 3.447 6.923 22.819 0.3859 0.1256 -0.5295 +18716TIP3 H211541 3.469 6.969 22.961 -0.3931 -0.3212 -0.2610 +18717TIP3 OH211542 5.457 11.411 22.963 -0.1034 -0.0865 0.2046 +18717TIP3 H111543 5.448 11.450 23.049 -1.1419 0.2512 -0.0428 +18717TIP3 H211544 5.387 11.346 22.958 0.2060 -0.3993 -0.2278 +18718TIP3 OH211545 6.261 6.571 1.850 -0.1095 0.1151 0.1614 +18718TIP3 H111546 6.320 6.614 1.912 0.1170 -0.5517 0.4143 +18718TIP3 H211547 6.318 6.520 1.793 -0.4000 -0.1148 0.0713 +18719TIP3 OH211548 9.999 5.195 22.626 0.2114 0.0686 0.1726 +18719TIP3 H111549 9.922 5.228 22.580 -1.4766 -0.4114 2.4393 +18719TIP3 H211550 10.072 5.215 22.569 -1.2230 3.4353 -0.7306 +18720TIP3 OH211551 3.966 7.455 10.573 -0.7477 -0.2777 -0.0073 +18720TIP3 H111552 3.984 7.512 10.648 -0.1268 -0.4918 0.0073 +18720TIP3 H211553 3.920 7.380 10.611 0.7610 -1.0417 0.3830 +18721TIP3 OH211554 6.223 8.656 3.814 -0.1019 -0.1645 -0.6705 +18721TIP3 H111555 6.160 8.676 3.745 0.5739 -1.5968 -1.7659 +18721TIP3 H211556 6.304 8.635 3.767 0.6706 -0.2346 0.6191 +18722TIP3 OH211557 9.849 2.203 14.980 0.1545 -0.1662 -0.6893 +18722TIP3 H111558 9.820 2.119 15.016 -0.4195 0.0968 -0.5238 +18722TIP3 H211559 9.867 2.256 15.058 0.7423 -0.2037 -0.7921 +18723TIP3 OH211560 6.774 3.164 0.202 0.0242 -0.6979 0.0836 +18723TIP3 H111561 6.790 3.094 0.265 2.5860 -0.7267 -0.4973 +18723TIP3 H211562 6.777 3.120 0.117 -1.4177 -0.3422 -0.1661 +18724TIP3 OH211563 5.330 6.697 11.387 -0.1829 0.2577 -0.3018 +18724TIP3 H111564 5.374 6.733 11.465 0.9694 1.9861 -1.6773 +18724TIP3 H211565 5.360 6.606 11.384 1.1939 0.6513 0.3037 +18725TIP3 OH211566 1.931 5.689 2.747 -0.4674 -0.3223 -0.6913 +18725TIP3 H111567 2.011 5.650 2.711 0.4580 -0.1225 1.0230 +18725TIP3 H211568 1.956 5.780 2.768 -1.1676 -0.2297 -0.2171 +18726TIP3 OH211569 4.543 10.647 2.793 -0.5300 -0.2618 -0.0942 +18726TIP3 H111570 4.606 10.608 2.733 0.4358 -0.0764 0.7746 +18726TIP3 H211571 4.566 10.740 2.795 -0.2060 -0.3436 0.9345 +18727TIP3 OH211572 2.681 10.480 20.027 -0.8090 0.7971 0.3006 +18727TIP3 H111573 2.625 10.555 20.010 -0.1859 1.3047 0.4096 +18727TIP3 H211574 2.770 10.515 20.023 -0.4587 -0.1265 -0.5866 +18728TIP3 OH211575 8.044 7.643 13.371 -0.6966 0.5731 0.1161 +18728TIP3 H111576 7.969 7.586 13.387 -0.9024 0.6963 -0.4123 +18728TIP3 H211577 8.026 7.684 13.287 0.8816 -0.8960 -1.0134 +18729TIP3 OH211578 1.162 8.697 19.981 0.3471 0.4511 -0.6716 +18729TIP3 H111579 1.119 8.749 20.049 -1.4336 2.7583 -3.3156 +18729TIP3 H211580 1.255 8.701 20.004 -0.1688 1.0361 1.6342 +18730TIP3 OH211581 8.242 9.723 14.935 0.0154 0.0305 0.2892 +18730TIP3 H111582 8.245 9.716 14.839 -0.2652 -0.9399 0.3380 +18730TIP3 H211583 8.170 9.785 14.952 -1.6042 -1.6561 -0.1011 +18731TIP3 OH211584 9.640 0.703 1.694 -0.1141 -0.0430 -0.0541 +18731TIP3 H111585 9.602 0.718 1.608 0.7944 -0.8970 -0.6351 +18731TIP3 H211586 9.731 0.731 1.685 1.0331 -3.4368 -0.5329 +18732TIP3 OH211587 4.213 3.966 12.658 -0.2928 -0.0692 -0.0684 +18732TIP3 H111588 4.166 4.045 12.630 2.1511 1.6436 0.2714 +18732TIP3 H211589 4.297 3.971 12.612 -0.4588 -3.1130 -0.8848 +18733TIP3 OH211590 3.027 5.696 21.198 0.0404 0.1808 0.0612 +18733TIP3 H111591 3.081 5.664 21.270 -1.5396 -0.0005 1.2156 +18733TIP3 H211592 3.007 5.787 21.221 -3.4422 -0.8567 1.8336 +18734TIP3 OH211593 4.274 5.845 1.585 0.0834 0.2898 -0.3145 +18734TIP3 H111594 4.198 5.900 1.601 -1.0238 -0.1879 -3.3658 +18734TIP3 H211595 4.349 5.904 1.590 -0.7358 1.3122 0.1017 +18735TIP3 OH211596 0.897 0.830 20.468 -0.7947 -0.2326 0.0048 +18735TIP3 H111597 0.955 0.898 20.501 -0.9540 -0.2228 0.2694 +18735TIP3 H211598 0.857 0.792 20.546 -1.1444 -0.2381 -0.1749 +18736TIP3 OH211599 3.403 11.463 20.446 0.8465 -0.1427 -0.3332 +18736TIP3 H111600 3.321 11.434 20.486 1.0595 -1.1146 -0.5762 +18736TIP3 H211601 3.454 11.499 20.520 0.7595 -0.8270 0.0688 +18737TIP3 OH211602 10.587 11.287 23.318 0.1732 0.9583 0.1555 +18737TIP3 H111603 10.510 11.242 23.353 0.9731 -1.9622 -1.5166 +18737TIP3 H211604 10.646 11.297 23.393 -0.6737 0.5947 0.8766 +18738TIP3 OH211605 1.645 9.836 3.474 0.3794 0.1791 0.2146 +18738TIP3 H111606 1.705 9.870 3.540 0.5137 -0.0666 0.2232 +18738TIP3 H211607 1.565 9.888 3.483 -0.8664 -1.9736 2.8204 +18739TIP3 OH211608 3.268 3.176 3.587 0.2677 0.4008 -0.0940 +18739TIP3 H111609 3.270 3.139 3.499 0.3630 2.1472 -0.8618 +18739TIP3 H211610 3.290 3.102 3.644 2.0646 -0.3736 -1.6537 +18740TIP3 OH211611 8.710 3.750 1.429 0.4285 0.2209 -0.2672 +18740TIP3 H111612 8.726 3.841 1.453 2.5331 -0.6425 1.9931 +18740TIP3 H211613 8.694 3.705 1.512 -1.5314 -1.3781 -1.4014 +18741TIP3 OH211614 0.459 3.091 23.038 -0.2205 -0.1470 -0.0163 +18741TIP3 H111615 0.485 2.999 23.030 -0.5787 -0.1626 -1.1221 +18741TIP3 H211616 0.524 3.139 22.987 -0.0538 0.2150 0.5285 +18742TIP3 OH211617 4.638 11.607 22.207 0.1675 0.5250 0.0013 +18742TIP3 H111618 4.646 11.537 22.142 -2.2633 0.3665 -0.2102 +18742TIP3 H211619 4.697 11.581 22.277 0.1003 -1.2244 -0.5470 +18743TIP3 OH211620 9.915 3.641 3.001 0.1242 0.3937 0.4373 +18743TIP3 H111621 9.828 3.681 3.009 -0.0588 0.3418 -1.1199 +18743TIP3 H211622 9.973 3.715 2.986 0.6165 0.5920 2.8152 +18744TIP3 OH211623 2.506 3.727 1.938 0.0121 0.3387 -0.0734 +18744TIP3 H111624 2.458 3.809 1.935 1.7065 1.3450 -0.9370 +18744TIP3 H211625 2.497 3.697 2.029 -0.5283 1.5334 0.2768 +18745TIP3 OH211626 8.119 2.304 20.786 -0.1749 0.0291 0.0564 +18745TIP3 H111627 8.201 2.328 20.742 -0.2767 1.5931 0.6662 +18745TIP3 H211628 8.051 2.344 20.732 -0.2872 2.3303 1.7299 +18746TIP3 OH211629 10.437 0.130 10.187 -0.4230 0.6459 -0.2301 +18746TIP3 H111630 10.423 0.224 10.199 -0.9890 0.5795 -0.3103 +18746TIP3 H211631 10.417 0.116 10.094 0.6468 0.6095 -0.4650 +18747TIP3 OH211632 4.069 1.988 12.459 -0.5704 -0.2876 0.8858 +18747TIP3 H111633 4.159 2.020 12.461 -0.1769 -1.3650 1.1897 +18747TIP3 H211634 4.026 2.040 12.391 -0.0994 1.2044 1.6900 +18748TIP3 OH211635 4.294 2.899 3.819 0.3377 -0.5167 0.1701 +18748TIP3 H111636 4.238 2.877 3.893 -0.1771 0.3745 0.0608 +18748TIP3 H211637 4.363 2.833 3.821 0.7100 -0.1439 1.8597 +18749TIP3 OH211638 4.266 0.468 4.115 -0.0159 -0.3102 -0.2388 +18749TIP3 H111639 4.229 0.382 4.138 0.1492 -0.2022 0.4453 +18749TIP3 H211640 4.358 0.463 4.144 0.2257 -0.2004 -0.9678 +18750TIP3 OH211641 4.073 4.673 18.842 -0.1289 0.0578 -0.7309 +18750TIP3 H111642 4.005 4.605 18.849 -0.0101 0.1295 1.6706 +18750TIP3 H211643 4.026 4.749 18.805 -2.2915 1.1091 3.5625 +18751TIP3 OH211644 7.454 9.064 22.896 -0.2847 0.1037 0.2824 +18751TIP3 H111645 7.425 9.016 22.818 -0.6065 -1.8896 1.5613 +18751TIP3 H211646 7.384 9.127 22.913 -1.2678 -0.9356 0.1888 +18752TIP3 OH211647 1.702 7.329 22.036 0.0110 -0.4113 0.3427 +18752TIP3 H111648 1.706 7.409 22.087 -0.9823 0.1925 -0.4928 +18752TIP3 H211649 1.771 7.273 22.073 1.2488 1.1125 0.4264 +18753TIP3 OH211650 9.993 3.356 21.432 -0.4673 0.1803 0.6774 +18753TIP3 H111651 10.009 3.449 21.448 -1.4050 0.4048 0.3421 +18753TIP3 H211652 9.919 3.334 21.488 -1.7380 0.2116 -0.9200 +18754TIP3 OH211653 10.693 7.637 2.942 -0.5928 0.3598 -0.3234 +18754TIP3 H111654 10.708 7.549 2.979 1.8118 0.8005 -0.0546 +18754TIP3 H211655 10.652 7.686 3.013 -0.5018 -0.1328 0.0805 +18755TIP3 OH211656 2.823 9.300 20.923 0.1138 0.7574 -0.0961 +18755TIP3 H111657 2.879 9.265 20.991 -0.0755 1.5936 0.5121 +18755TIP3 H211658 2.735 9.297 20.961 0.0656 1.6503 -0.1131 +18756TIP3 OH211659 0.112 0.942 2.170 -0.1078 0.3579 0.2425 +18756TIP3 H111660 0.040 0.989 2.212 -1.1653 -1.7999 0.9384 +18756TIP3 H211661 0.071 0.866 2.130 1.5325 0.0800 -1.0225 +18757TIP3 OH211662 1.347 4.502 11.820 0.1553 0.3886 -0.1370 +18757TIP3 H111663 1.312 4.443 11.754 -0.9572 2.1548 -1.2016 +18757TIP3 H211664 1.426 4.538 11.781 1.0424 -0.6195 0.6626 +18758TIP3 OH211665 7.339 8.101 14.234 -0.4593 -0.2025 -0.0945 +18758TIP3 H111666 7.380 8.131 14.153 -1.2458 1.1099 -0.0297 +18758TIP3 H211667 7.302 8.015 14.211 1.4344 -0.9747 -0.4100 +18759TIP3 OH211668 4.459 0.314 22.704 0.4969 -0.5379 -0.0705 +18759TIP3 H111669 4.451 0.341 22.612 -0.3078 -1.8641 -0.4200 +18759TIP3 H211670 4.433 0.391 22.754 0.7080 0.1224 -0.9581 +18760TIP3 OH211671 7.124 7.873 2.262 -0.1238 0.5560 -0.0912 +18760TIP3 H111672 7.060 7.944 2.251 0.9712 1.4226 -1.2023 +18760TIP3 H211673 7.175 7.874 2.181 2.0099 0.6328 1.1660 +18761TIP3 OH211674 0.838 1.050 20.268 -0.1743 0.0244 0.6466 +18761TIP3 H111675 0.810 1.141 20.261 0.7789 0.2434 -0.8132 +18761TIP3 H211676 0.864 1.040 20.359 0.7137 1.5378 0.5997 +18762TIP3 OH211677 2.933 1.155 21.487 -0.1827 0.2223 -0.0944 +18762TIP3 H111678 2.865 1.095 21.456 1.4110 -0.5658 -2.3880 +18762TIP3 H211679 2.939 1.221 21.419 0.7884 0.7266 0.4536 +18763TIP3 OH211680 6.172 5.005 12.867 -0.4653 -0.2567 -0.4003 +18763TIP3 H111681 6.141 4.944 12.934 -1.9478 -0.3271 -1.1179 +18763TIP3 H211682 6.209 4.949 12.799 -1.4956 -0.3577 -0.8933 +18764TIP3 OH211683 9.220 8.076 0.982 -0.0487 0.2815 0.6316 +18764TIP3 H111684 9.194 8.130 0.907 0.6678 -0.4960 -0.2036 +18764TIP3 H211685 9.245 7.993 0.943 -1.9181 -0.9787 1.9621 +18765TIP3 OH211686 4.852 1.035 23.190 -0.4292 0.2858 0.2698 +18765TIP3 H111687 4.915 1.107 23.193 -1.7493 1.4935 0.0054 +18765TIP3 H211688 4.897 0.967 23.140 0.3372 1.4372 -0.6717 +18766TIP3 OH211689 3.734 5.173 3.905 -0.1144 -0.4024 -0.0882 +18766TIP3 H111690 3.821 5.146 3.877 0.3697 0.1890 0.8050 +18766TIP3 H211691 3.747 5.207 3.993 -1.5987 -2.2528 0.9074 +18767TIP3 OH211692 4.034 8.171 22.865 0.0876 0.1487 0.4448 +18767TIP3 H111693 4.115 8.166 22.814 -0.2149 -0.2734 -0.0075 +18767TIP3 H211694 3.990 8.087 22.849 -1.3763 1.1108 -0.9355 +18768TIP3 OH211695 3.153 3.966 1.390 -0.0281 0.0439 -0.8305 +18768TIP3 H111696 3.190 3.902 1.329 0.1482 -0.5084 -0.1602 +18768TIP3 H211697 3.166 3.927 1.476 -0.7604 0.5616 -0.4716 +18769TIP3 OH211698 3.012 3.168 2.325 -0.5874 0.0847 -0.2769 +18769TIP3 H111699 2.984 3.078 2.315 0.0183 -0.1557 0.1079 +18769TIP3 H211700 3.035 3.197 2.237 -0.0032 -0.4046 -0.2907 +18770TIP3 OH211701 0.764 0.475 20.523 -0.2841 0.3336 0.1465 +18770TIP3 H111702 0.702 0.521 20.578 0.7350 1.9808 -0.0303 +18770TIP3 H211703 0.752 0.511 20.436 -1.9023 -2.2652 -0.8313 +18771TIP3 OH211704 11.071 2.544 3.721 -0.0090 -0.0722 -0.0763 +18771TIP3 H111705 11.077 2.606 3.794 -2.5214 -1.6057 1.6240 +18771TIP3 H211706 11.150 2.558 3.670 1.2643 1.9546 2.2540 +18772TIP3 OH211707 11.548 3.829 20.082 -0.1134 0.1166 0.0830 +18772TIP3 H111708 11.486 3.812 20.011 -0.6159 1.4746 0.1669 +18772TIP3 H211709 11.534 3.921 20.104 -1.6541 -0.8311 3.6104 +18773TIP3 OH211710 5.007 9.249 13.703 -0.8071 0.0117 -0.0137 +18773TIP3 H111711 4.987 9.336 13.737 1.8712 0.9842 -0.6622 +18773TIP3 H211712 5.028 9.198 13.781 2.6361 1.4861 0.2433 +18774TIP3 OH211713 10.543 4.711 1.023 -0.2001 0.3794 -0.1087 +18774TIP3 H111714 10.588 4.791 0.997 -1.6397 1.5986 0.9550 +18774TIP3 H211715 10.450 4.731 1.011 -0.5795 -1.3576 -0.3697 +18775TIP3 OH211716 1.326 10.877 1.507 -0.3615 0.8625 0.7655 +18775TIP3 H111717 1.243 10.875 1.555 -0.5092 -0.9381 0.5271 +18775TIP3 H211718 1.327 10.962 1.464 -1.6210 1.3186 1.5731 +18776TIP3 OH211719 5.437 9.781 1.507 0.0852 0.3622 -1.0483 +18776TIP3 H111720 5.377 9.762 1.435 2.2226 0.6451 -3.0148 +18776TIP3 H211721 5.498 9.845 1.471 1.3414 0.3726 0.9695 +18777TIP3 OH211722 1.277 2.731 19.495 0.2105 0.3052 0.6614 +18777TIP3 H111723 1.219 2.805 19.511 0.7006 1.0166 -0.6581 +18777TIP3 H211724 1.220 2.660 19.465 -0.0898 0.6677 0.3802 +18778TIP3 OH211725 11.549 8.332 3.663 -0.0838 -0.1763 -0.0924 +18778TIP3 H111726 11.594 8.408 3.699 -0.0382 -0.3008 0.1115 +18778TIP3 H211727 11.572 8.332 3.570 0.0644 -0.0484 -0.0549 +18779TIP3 OH211728 5.186 8.642 22.669 0.3043 -0.1209 0.0202 +18779TIP3 H111729 5.222 8.709 22.727 0.5257 1.3087 -1.6631 +18779TIP3 H211730 5.155 8.691 22.593 -2.7047 -1.5826 0.1540 +18780TIP3 OH211731 6.259 7.147 20.335 0.2068 0.3842 0.2072 +18780TIP3 H111732 6.180 7.145 20.282 1.0977 2.0593 -1.2726 +18780TIP3 H211733 6.289 7.237 20.330 3.1236 -0.5224 -0.6798 +18781TIP3 OH211734 0.618 10.666 2.448 0.3053 -0.1454 -0.4449 +18781TIP3 H111735 0.702 10.702 2.477 -0.5006 1.1187 0.4297 +18781TIP3 H211736 0.610 10.584 2.495 1.3138 -0.5918 -1.0061 +18782TIP3 OH211737 7.725 0.229 22.181 0.3851 0.5724 -0.1870 +18782TIP3 H111738 7.689 0.318 22.184 -0.4604 0.3115 -1.4944 +18782TIP3 H211739 7.814 0.240 22.148 0.6118 1.0029 0.5461 +18783TIP3 OH211740 10.962 0.502 2.843 -0.1235 0.0575 -0.6251 +18783TIP3 H111741 10.867 0.506 2.855 -0.5506 -0.2480 -3.3063 +18783TIP3 H211742 10.979 0.410 2.821 0.9124 -0.0299 0.4507 +18784TIP3 OH211743 2.784 1.410 2.007 0.0767 0.4749 0.0346 +18784TIP3 H111744 2.880 1.414 2.004 0.0374 2.0865 -2.5167 +18784TIP3 H211745 2.756 1.487 1.958 -2.5743 0.4021 1.2776 +18785TIP3 OH211746 10.108 7.897 1.624 0.2288 -0.0642 -0.2105 +18785TIP3 H111747 10.153 7.883 1.707 0.0764 0.6250 0.0018 +18785TIP3 H211748 10.098 7.810 1.586 2.6165 -0.1616 -0.7422 +18786TIP3 OH211749 10.890 10.238 1.206 0.0980 0.1281 -0.2256 +18786TIP3 H111750 10.857 10.211 1.291 -0.8843 0.2880 -0.5446 +18786TIP3 H211751 10.932 10.159 1.170 -0.4265 -0.2351 -0.0416 +18787TIP3 OH211752 5.932 8.544 20.959 0.0782 0.0066 -0.5346 +18787TIP3 H111753 6.018 8.537 21.000 -0.0547 1.0665 -0.0219 +18787TIP3 H211754 5.925 8.637 20.936 -1.7726 0.3887 1.3506 +18788TIP3 OH211755 3.348 2.229 18.621 -0.4020 0.4063 -0.1197 +18788TIP3 H111756 3.326 2.300 18.681 1.0414 -0.7312 1.8884 +18788TIP3 H211757 3.388 2.273 18.546 -3.0252 1.9350 -0.7683 +18789TIP3 OH211758 4.846 5.994 3.100 -0.0186 0.0372 -0.7075 +18789TIP3 H111759 4.919 6.021 3.044 -0.1442 0.1261 -0.8312 +18789TIP3 H211760 4.874 6.015 3.189 0.5293 -0.8872 -0.6494 +18790TIP3 OH211761 9.527 4.417 0.487 -0.2745 0.8784 0.3332 +18790TIP3 H111762 9.592 4.449 0.550 1.2825 -0.1099 -0.7047 +18790TIP3 H211763 9.444 4.455 0.517 0.8146 2.4845 1.5013 +18791TIP3 OH211764 6.266 3.513 0.399 -0.1523 0.0505 0.1340 +18791TIP3 H111765 6.252 3.422 0.424 0.2439 0.3425 1.4781 +18791TIP3 H211766 6.339 3.510 0.337 -0.8132 -0.6318 -0.6374 +18792TIP3 OH211767 11.116 7.334 2.544 0.2164 0.2960 0.3896 +18792TIP3 H111768 11.060 7.256 2.534 0.1591 0.6271 -4.6455 +18792TIP3 H211769 11.205 7.299 2.548 0.2206 -0.2263 -2.1962 +18793TIP3 OH211770 0.904 8.017 21.168 -0.7152 0.1886 -0.6725 +18793TIP3 H111771 0.899 8.073 21.245 0.9271 -0.3780 -0.1183 +18793TIP3 H211772 0.947 7.937 21.199 0.5932 0.2149 -2.3121 +18794TIP3 OH211773 2.704 8.827 11.751 -0.1062 -0.1764 -0.1019 +18794TIP3 H111774 2.787 8.843 11.707 -0.1798 0.9026 0.1309 +18794TIP3 H211775 2.677 8.912 11.783 -0.4977 -0.7961 1.2731 +18795TIP3 OH211776 9.225 6.708 3.432 0.7043 0.4909 -0.0251 +18795TIP3 H111777 9.185 6.710 3.519 0.8222 -0.0282 0.0425 +18795TIP3 H211778 9.165 6.758 3.377 -0.9075 -1.5908 -0.2846 +18796TIP3 OH211779 7.359 2.309 23.396 0.1454 -0.0441 -0.2067 +18796TIP3 H111780 7.427 2.285 23.333 -0.4666 -0.6908 -0.6450 +18796TIP3 H211781 7.407 2.341 23.472 1.0824 -2.7660 0.4843 +18797TIP3 OH211782 10.184 1.463 3.212 0.3500 0.3997 -0.1635 +18797TIP3 H111783 10.143 1.547 3.193 -0.2048 0.1265 -0.1807 +18797TIP3 H211784 10.186 1.457 3.308 -1.7096 -0.5663 -0.1363 +18798TIP3 OH211785 7.218 10.010 20.537 0.2906 -0.5115 -0.0698 +18798TIP3 H111786 7.195 10.013 20.444 -1.1948 -0.2384 0.2951 +18798TIP3 H211787 7.231 10.101 20.562 -0.9253 -0.4501 0.3723 +18799TIP3 OH211788 1.139 4.279 13.402 0.1361 0.5007 0.2980 +18799TIP3 H111789 1.213 4.239 13.357 0.4923 2.0783 -0.6202 +18799TIP3 H211790 1.178 4.336 13.468 -0.1255 2.2594 -0.9686 +18800TIP3 OH211791 0.197 1.576 2.321 0.5709 0.0394 -0.3143 +18800TIP3 H111792 0.168 1.538 2.238 -0.2545 -0.4258 0.1711 +18800TIP3 H211793 0.136 1.648 2.337 0.6586 0.0581 -0.0620 +18801TIP3 OH211794 7.476 8.330 10.665 -0.3648 -0.2189 0.2357 +18801TIP3 H111795 7.493 8.410 10.716 0.0499 -0.4946 0.5334 +18801TIP3 H211796 7.451 8.265 10.730 0.5901 -0.6953 0.1399 +18802TIP3 OH211797 0.184 4.940 1.035 0.3718 -0.0042 -0.4001 +18802TIP3 H111798 0.142 4.894 1.108 -1.7666 0.9969 -0.9361 +18802TIP3 H211799 0.193 4.874 0.967 1.9409 -0.8255 0.5410 +18803TIP3 OH211800 5.859 6.890 23.302 0.4343 -0.4706 -0.3677 +18803TIP3 H111801 5.900 6.812 23.340 0.5109 -0.6195 -0.7505 +18803TIP3 H211802 5.933 6.947 23.279 0.3626 -0.1148 0.2672 +18804TIP3 OH211803 4.733 4.427 0.258 0.6468 0.2164 0.0632 +18804TIP3 H111804 4.778 4.496 0.308 0.3247 0.4701 0.0062 +18804TIP3 H211805 4.795 4.405 0.188 1.8245 -1.3097 1.4993 +18805TIP3 OH211806 11.113 6.187 14.062 0.8388 -0.1976 0.1213 +18805TIP3 H111807 11.064 6.114 14.100 0.8297 0.6524 1.8370 +18805TIP3 H211808 11.046 6.251 14.037 0.9989 0.6791 1.8491 +18806TIP3 OH211809 11.632 6.298 20.259 -0.2481 0.1891 -0.5462 +18806TIP3 H111810 11.647 6.264 20.347 0.7191 -0.0507 -0.7970 +18806TIP3 H211811 11.572 6.235 20.219 -0.2475 0.0012 -0.2493 +18807TIP3 OH211812 7.775 10.746 23.434 0.1475 -0.3081 -0.5765 +18807TIP3 H111813 7.845 10.762 23.370 -0.0174 -0.2563 -0.7465 +18807TIP3 H211814 7.727 10.671 23.398 0.3325 -0.5680 -0.2793 +18808TIP3 OH211815 5.342 11.411 1.442 0.0937 0.3126 -0.5660 +18808TIP3 H111816 5.285 11.480 1.408 -0.4718 0.3727 0.4697 +18808TIP3 H211817 5.392 11.381 1.365 -2.9248 -1.3356 -2.0986 +18809TIP3 OH211818 6.128 6.545 22.016 -0.0010 -0.3168 -0.0821 +18809TIP3 H111819 6.157 6.470 22.068 -0.8158 1.5442 3.4408 +18809TIP3 H211820 6.185 6.617 22.045 -1.1105 1.0294 -1.1166 +18810TIP3 OH211821 1.592 8.139 0.388 0.8947 0.2535 0.3370 +18810TIP3 H111822 1.573 8.228 0.359 0.1380 0.1477 0.4751 +18810TIP3 H211823 1.687 8.136 0.396 1.0118 0.7113 -0.7404 +18811TIP3 OH211824 1.409 0.258 20.991 -0.1463 0.0282 0.7039 +18811TIP3 H111825 1.504 0.250 21.001 -0.2070 -1.4549 0.2948 +18811TIP3 H211826 1.397 0.341 20.943 1.0913 -0.6832 -0.9522 +18812TIP3 OH211827 1.814 5.003 0.897 -0.2060 -0.2013 0.7049 +18812TIP3 H111828 1.882 4.990 0.830 1.5753 -1.0554 2.5531 +18812TIP3 H211829 1.784 4.914 0.918 -1.0030 0.0862 0.8024 +18813TIP3 OH211830 1.264 6.051 21.825 -0.3871 0.1644 0.6469 +18813TIP3 H111831 1.345 6.098 21.803 -1.8790 1.5454 -2.5630 +18813TIP3 H211832 1.231 6.095 21.903 1.0746 0.7105 0.9815 +18814TIP3 OH211833 4.098 9.090 0.197 0.5559 -0.1396 0.5993 +18814TIP3 H111834 4.094 8.995 0.187 -2.0684 -0.0511 -0.0427 +18814TIP3 H211835 4.112 9.104 0.291 -1.4766 -1.2329 1.1233 +18815TIP3 OH211836 8.009 1.985 2.842 -0.3613 -0.0364 0.1299 +18815TIP3 H111837 7.998 1.931 2.920 1.4841 -1.1746 -0.3378 +18815TIP3 H211838 8.098 2.020 2.850 -0.8157 1.3621 -0.5657 +18816TIP3 OH211839 7.073 7.847 22.337 -0.0060 0.1672 -0.4902 +18816TIP3 H111840 7.056 7.756 22.313 -0.4796 -0.3753 1.6518 +18816TIP3 H211841 7.016 7.898 22.281 -1.5969 -1.0421 -0.0621 +18817TIP3 OH211842 10.961 8.756 1.794 -0.3779 -0.5293 0.6708 +18817TIP3 H111843 10.882 8.762 1.848 -1.9192 -2.5891 -1.1802 +18817TIP3 H211844 10.937 8.800 1.712 0.3683 -1.2542 0.0537 +18818TIP3 OH211845 10.065 1.695 3.131 0.3227 0.2560 0.1428 +18818TIP3 H111846 10.011 1.740 3.066 -0.4247 -0.2308 0.4234 +18818TIP3 H211847 10.049 1.742 3.213 1.4608 1.0312 -0.0531 +18819TIP3 OH211848 5.092 5.891 20.350 0.0917 0.1743 0.7499 +18819TIP3 H111849 5.054 5.945 20.420 0.9907 0.7072 0.8383 +18819TIP3 H211850 5.110 5.952 20.279 -2.2174 -0.5794 -0.6002 +18820TIP3 OH211851 1.788 8.831 21.929 0.4594 -0.0219 0.0405 +18820TIP3 H111852 1.871 8.866 21.897 -0.0288 1.2647 0.1201 +18820TIP3 H211853 1.745 8.794 21.852 0.1868 1.2196 -0.4161 +18821TIP3 OH211854 1.907 1.488 22.163 0.2598 -0.0220 -0.0631 +18821TIP3 H111855 1.827 1.540 22.175 -0.2017 -0.8525 0.5461 +18821TIP3 H211856 1.954 1.497 22.246 0.5360 0.0079 -0.2205 +18822TIP3 OH211857 5.187 1.065 22.030 -0.0002 0.1007 -0.0122 +18822TIP3 H111858 5.158 1.084 21.941 -0.3244 -1.1098 -0.1768 +18822TIP3 H211859 5.117 1.012 22.067 1.1090 -1.2713 0.2146 +18823TIP3 OH211860 6.071 5.226 3.815 -0.1589 -0.0502 0.3227 +18823TIP3 H111861 6.044 5.138 3.841 1.7122 -1.1941 -1.3425 +18823TIP3 H211862 5.989 5.270 3.790 -1.1870 -1.0672 1.7478 +18824TIP3 OH211863 2.228 2.885 0.192 0.4823 -0.0363 -0.1492 +18824TIP3 H111864 2.218 2.825 0.266 -1.4917 -0.9144 -1.0433 +18824TIP3 H211865 2.224 2.972 0.232 1.3063 -0.4680 0.9471 +18825TIP3 OH211866 4.846 6.833 5.240 0.4734 -0.0023 0.0350 +18825TIP3 H111867 4.851 6.738 5.235 0.0062 -0.0833 0.7994 +18825TIP3 H211868 4.827 6.862 5.151 0.9034 -0.6026 -0.2546 +18826TIP3 OH211869 1.122 8.782 1.562 -0.1792 -0.0168 -0.2719 +18826TIP3 H111870 1.087 8.837 1.632 1.2165 0.7838 -0.1808 +18826TIP3 H211871 1.110 8.834 1.483 2.6635 1.2146 0.0200 +18827TIP3 OH211872 7.510 10.486 21.231 -0.2171 -1.0799 -0.5241 +18827TIP3 H111873 7.540 10.577 21.241 1.2714 -1.4533 -1.3327 +18827TIP3 H211874 7.573 10.435 21.282 0.4251 -1.8690 -2.0621 +18828TIP3 OH211875 9.905 9.828 23.502 -0.2291 0.7717 0.0815 +18828TIP3 H111876 9.951 9.901 23.462 0.4538 -0.4561 -1.5139 +18828TIP3 H211877 9.964 9.796 23.570 1.3805 -0.7202 -1.8719 +18829TIP3 OH211878 3.452 2.858 2.482 0.1122 -1.0853 0.2255 +18829TIP3 H111879 3.423 2.832 2.570 -1.4375 1.3740 0.5496 +18829TIP3 H211880 3.537 2.899 2.496 -0.0937 -0.7710 0.5607 +18830TIP3 OH211881 5.685 3.568 0.919 0.2157 0.4182 0.1019 +18830TIP3 H111882 5.711 3.617 0.841 0.1700 0.5151 0.1482 +18830TIP3 H211883 5.656 3.484 0.885 2.6022 -0.5356 0.1900 +18831TIP3 OH211884 0.818 6.633 1.866 -0.9062 0.4511 -0.2373 +18831TIP3 H111885 0.890 6.696 1.876 0.3335 -0.9533 0.0984 +18831TIP3 H211886 0.740 6.688 1.857 -0.0558 2.0355 1.2296 +18832TIP3 OH211887 8.138 11.463 1.510 -0.0483 -0.3964 -0.2482 +18832TIP3 H111888 8.229 11.481 1.487 0.6147 -1.2216 1.6011 +18832TIP3 H211889 8.138 11.373 1.541 -0.9493 0.4302 2.3766 +18833TIP3 OH211890 9.331 8.399 20.730 -0.5067 -0.2972 0.3592 +18833TIP3 H111891 9.401 8.458 20.758 -2.5852 1.7528 1.6866 +18833TIP3 H211892 9.372 8.339 20.668 2.0887 1.6562 0.0438 +18834TIP3 OH211893 7.827 5.056 0.507 -0.0857 0.1659 0.5331 +18834TIP3 H111894 7.918 5.026 0.511 -0.7247 -1.8742 1.0161 +18834TIP3 H211895 7.818 5.116 0.581 0.4287 -1.0703 1.6458 +18835TIP3 OH211896 7.620 7.502 23.328 -0.2411 -0.0662 -0.2014 +18835TIP3 H111897 7.611 7.557 23.250 0.3272 0.1608 -0.1097 +18835TIP3 H211898 7.703 7.529 23.367 -0.5129 -0.1924 0.4733 +18836TIP3 OH211899 9.158 2.621 20.911 -0.0688 -0.0865 -0.5025 +18836TIP3 H111900 9.214 2.550 20.879 -1.9357 -1.8627 -0.0247 +18836TIP3 H211901 9.141 2.675 20.834 0.9891 -0.4153 -0.9853 +18837TIP3 OH211902 6.868 9.067 23.216 -0.1196 0.0129 -0.1382 +18837TIP3 H111903 6.848 9.054 23.308 -1.0016 1.5015 -0.0903 +18837TIP3 H211904 6.928 9.142 23.215 -0.2513 0.1175 -0.7793 +18838TIP3 OH211905 0.632 1.246 14.368 -0.4900 -0.1833 0.3864 +18838TIP3 H111906 0.547 1.269 14.332 0.1130 1.3185 -0.1826 +18838TIP3 H211907 0.632 1.284 14.456 -0.7971 -1.1314 0.8060 +18839TIP3 OH211908 9.822 10.211 0.184 -0.0335 -0.0828 0.5286 +18839TIP3 H111909 9.844 10.294 0.227 0.2454 -0.5106 1.2413 +18839TIP3 H211910 9.876 10.146 0.229 -0.4708 -0.6952 0.1846 +18840TIP3 OH211911 11.433 7.743 20.150 0.1418 0.3419 -0.0653 +18840TIP3 H111912 11.417 7.729 20.057 -1.4731 -1.3469 0.4013 +18840TIP3 H211913 11.364 7.804 20.177 0.7641 1.0295 -0.0161 +18841TIP3 OH211914 11.326 9.020 19.802 -0.1227 -0.4531 -0.1333 +18841TIP3 H111915 11.328 9.114 19.823 -1.0504 -0.3160 -0.5834 +18841TIP3 H211916 11.270 8.982 19.869 1.0532 -0.8546 0.6320 +18842TIP3 OH211917 2.264 0.898 20.153 -0.7310 0.1949 0.1666 +18842TIP3 H111918 2.205 0.904 20.228 -0.2120 0.5773 0.5537 +18842TIP3 H211919 2.350 0.923 20.188 -0.3335 -0.3691 -0.3776 +18843TIP3 OH211920 10.217 10.578 2.465 0.7975 0.5506 0.1224 +18843TIP3 H111921 10.140 10.613 2.420 -2.0893 -1.5826 2.9851 +18843TIP3 H211922 10.239 10.645 2.529 2.0632 1.5749 -1.2931 +18844TIP3 OH211923 1.062 2.415 3.142 -0.0407 0.5483 0.2245 +18844TIP3 H111924 0.984 2.470 3.152 -0.0630 0.7061 -0.7760 +18844TIP3 H211925 1.120 2.465 3.084 -0.8739 -1.3093 -2.3974 +18845TIP3 OH211926 8.112 3.046 21.216 -0.0774 -0.0939 -0.0106 +18845TIP3 H111927 8.147 3.082 21.135 0.1637 0.0230 0.1427 +18845TIP3 H211928 8.176 3.071 21.283 -0.0071 -0.6327 0.1336 +18846TIP3 OH211929 8.546 5.751 2.642 0.3317 -0.3135 -0.4455 +18846TIP3 H111930 8.627 5.786 2.678 -0.2698 1.8435 -1.0311 +18846TIP3 H211931 8.479 5.814 2.668 -1.0919 -1.7422 -0.4504 +18847TIP3 OH211932 8.175 4.533 9.184 0.0194 0.0298 -0.0691 +18847TIP3 H111933 8.266 4.503 9.193 0.3105 0.6870 -0.7351 +18847TIP3 H211934 8.124 4.469 9.234 0.8812 -0.1629 0.5997 +18848TIP3 OH211935 1.800 5.122 18.707 -0.2527 -0.1616 0.7870 +18848TIP3 H111936 1.865 5.135 18.777 0.0629 2.9748 0.0643 +18848TIP3 H211937 1.727 5.179 18.732 -0.5944 0.1668 -0.8772 +18849TIP3 OH211938 1.886 8.466 22.801 0.1351 0.0057 -0.2512 +18849TIP3 H111939 1.807 8.435 22.758 -0.4977 0.5629 0.4637 +18849TIP3 H211940 1.895 8.557 22.772 0.2448 0.0896 0.0408 +18850TIP3 OH211941 9.370 2.604 20.008 0.2397 -0.1484 -0.4710 +18850TIP3 H111942 9.430 2.675 20.034 -1.0608 0.5949 0.6602 +18850TIP3 H211943 9.386 2.593 19.915 1.0985 1.0495 -0.5037 +18851TIP3 OH211944 10.006 5.587 8.982 -0.1038 0.0396 -0.1355 +18851TIP3 H111945 10.025 5.506 8.935 -0.6623 -0.0998 -0.1319 +18851TIP3 H211946 10.078 5.597 9.043 1.0168 0.5923 -1.4932 +18852TIP3 OH211947 11.202 6.119 1.532 0.0748 0.1790 -0.4659 +18852TIP3 H111948 11.128 6.114 1.593 0.2736 0.5798 -0.1902 +18852TIP3 H211949 11.169 6.170 1.458 -0.4176 -0.9724 -1.0691 +18853TIP3 OH211950 5.444 5.475 10.900 0.2195 -0.0288 0.4552 +18853TIP3 H111951 5.498 5.405 10.863 0.1569 0.5401 -0.7386 +18853TIP3 H211952 5.504 5.548 10.912 0.1033 -0.0024 0.9236 +18854TIP3 OH211953 11.428 7.753 3.793 -0.3080 -0.4207 -0.4048 +18854TIP3 H111954 11.496 7.740 3.726 -0.2564 -1.2289 -0.2050 +18854TIP3 H211955 11.380 7.670 3.794 -0.8005 -0.1310 0.0125 +18855TIP3 OH211956 11.645 4.821 0.677 0.2412 -0.1573 -0.6587 +18855TIP3 H111957 11.654 4.726 0.678 1.4460 -0.0556 0.1244 +18855TIP3 H211958 11.667 4.847 0.588 2.9279 -0.4045 -0.1685 +18856TIP3 OH211959 5.314 5.796 23.404 -0.5206 0.0133 0.0929 +18856TIP3 H111960 5.284 5.856 23.472 2.5267 0.5655 1.1429 +18856TIP3 H211961 5.321 5.711 23.449 1.0818 0.2893 0.4549 +18857TIP3 OH211962 8.981 3.398 3.574 -0.6978 -0.0705 -0.1765 +18857TIP3 H111963 8.944 3.436 3.654 -0.9158 -0.6159 -0.0113 +18857TIP3 H211964 9.075 3.389 3.593 -0.6292 0.4899 -0.2598 +18858TIP3 OH211965 7.165 0.163 20.518 0.3175 -0.0513 -0.3738 +18858TIP3 H111966 7.076 0.127 20.523 0.3553 -0.0722 0.1399 +18858TIP3 H211967 7.222 0.086 20.518 0.3128 -0.0852 -1.6296 +18859TIP3 OH211968 4.316 11.067 23.056 0.1297 -0.1200 -0.3461 +18859TIP3 H111969 4.255 11.070 22.983 0.0529 -1.6275 -0.3784 +18859TIP3 H211970 4.278 11.124 23.122 -0.7463 -0.1788 -0.7836 +18860TIP3 OH211971 5.252 4.440 8.961 -0.1049 0.0651 0.0040 +18860TIP3 H111972 5.163 4.417 8.989 -1.1560 2.5208 -1.0343 +18860TIP3 H211973 5.290 4.485 9.037 0.4831 -1.3847 0.6121 +18861TIP3 OH211974 2.114 7.316 19.219 0.4853 -0.0226 -0.0762 +18861TIP3 H111975 2.068 7.354 19.144 -0.1855 -0.1704 0.2537 +18861TIP3 H211976 2.189 7.374 19.233 0.4640 0.1563 -0.6944 +18862TIP3 OH211977 0.424 8.926 4.027 0.2996 -0.0845 0.2827 +18862TIP3 H111978 0.512 8.893 4.009 0.7375 0.7515 0.8223 +18862TIP3 H211979 0.385 8.860 4.084 0.3710 -0.7351 -0.4087 +18863TIP3 OH211980 9.123 7.397 1.775 -0.0398 0.3012 0.2350 +18863TIP3 H111981 9.130 7.308 1.738 -0.3039 0.1121 0.6360 +18863TIP3 H211982 9.214 7.422 1.793 0.0704 0.2813 -0.2633 +18864TIP3 OH211983 0.886 4.762 22.885 0.2103 0.0056 -0.1742 +18864TIP3 H111984 0.933 4.846 22.888 -0.6656 0.5112 -0.4203 +18864TIP3 H211985 0.796 4.784 22.909 -0.3512 -0.6263 -1.6349 +18865TIP3 OH211986 2.939 6.011 19.959 -0.7709 0.1092 -0.5255 +18865TIP3 H111987 2.981 6.082 20.006 -0.6015 -0.3918 0.0996 +18865TIP3 H211988 2.846 6.034 19.958 -0.5535 1.0360 -1.5878 +18866TIP3 OH211989 9.205 3.344 2.975 0.1645 0.0337 0.0521 +18866TIP3 H111990 9.291 3.372 3.005 0.5269 0.5036 -1.3706 +18866TIP3 H211991 9.213 3.250 2.963 -0.2196 -0.3081 2.0996 +18867TIP3 OH211992 10.741 0.740 9.619 0.1999 0.4593 -0.5305 +18867TIP3 H111993 10.762 0.673 9.554 2.1406 0.5548 -0.0797 +18867TIP3 H211994 10.666 0.705 9.666 1.0600 -1.3593 -0.4078 +18868TIP3 OH211995 5.868 6.124 11.465 1.3020 -0.2638 -0.4547 +18868TIP3 H111996 5.892 6.201 11.517 0.1840 -0.0591 -0.2284 +18868TIP3 H211997 5.932 6.123 11.394 1.1282 1.0747 -0.6522 +18869TIP3 OH211998 1.742 7.245 21.709 -0.1311 -0.4771 -0.3901 +18869TIP3 H111999 1.733 7.267 21.801 1.6321 0.4412 -0.4140 +18869TIP3 H212000 1.836 7.246 21.692 -0.3420 -1.7354 -1.9478 +18870TIP3 OH212001 4.968 11.392 3.503 -0.3260 -0.2076 -0.1468 +18870TIP3 H112002 4.947 11.373 3.594 -0.2771 -1.4703 -0.3863 +18870TIP3 H212003 4.991 11.485 3.502 0.4153 -0.3563 1.2716 +18871TIP3 OH212004 2.618 3.020 18.820 0.0930 -0.3347 -0.5434 +18871TIP3 H112005 2.708 3.012 18.850 0.6301 0.3434 -1.8579 +18871TIP3 H212006 2.566 3.025 18.900 1.3608 0.7317 0.2514 +18872TIP3 OH212007 8.365 3.929 2.661 0.2365 0.1704 0.0918 +18872TIP3 H112008 8.271 3.919 2.673 0.2270 2.1996 2.4785 +18872TIP3 H212009 8.384 3.884 2.578 -2.7134 -0.6792 -0.2214 +18873TIP3 OH212010 10.411 0.902 22.948 -0.1876 -0.0052 0.2650 +18873TIP3 H112011 10.477 0.890 22.880 -0.4883 -0.7902 0.1009 +18873TIP3 H212012 10.457 0.950 23.017 0.4837 -0.3102 0.0456 +18874TIP3 OH212013 7.943 0.686 0.050 0.0389 0.1740 -0.9575 +18874TIP3 H112014 8.018 0.720 0.001 0.3685 0.7955 -0.0512 +18874TIP3 H212015 7.869 0.739 0.019 -0.3578 -1.4049 -2.9316 +18875TIP3 OH212016 2.739 0.874 11.431 -0.3952 0.2469 0.3128 +18875TIP3 H112017 2.759 0.807 11.497 0.7470 -0.4066 -0.6559 +18875TIP3 H212018 2.650 0.853 11.402 -0.2933 -0.4648 0.4862 +18876TIP3 OH212019 6.249 10.121 2.164 0.1324 0.5045 -0.2751 +18876TIP3 H112020 6.321 10.184 2.164 0.9042 -0.2963 -2.2522 +18876TIP3 H212021 6.292 10.036 2.169 -0.8650 0.0728 1.6965 +18877TIP3 OH212022 6.401 2.830 11.568 -0.1656 0.0592 0.2948 +18877TIP3 H112023 6.479 2.782 11.596 0.7110 1.3173 0.0954 +18877TIP3 H212024 6.410 2.916 11.609 -0.5688 0.7966 -1.1014 +18878TIP3 OH212025 1.056 2.811 21.349 -0.4922 0.1320 0.7256 +18878TIP3 H112026 1.080 2.757 21.274 -0.0336 0.3558 0.7035 +18878TIP3 H212027 1.089 2.762 21.425 0.5751 0.7042 0.6579 +18879TIP3 OH212028 5.206 5.025 0.553 0.5755 0.4463 0.4869 +18879TIP3 H112029 5.118 5.013 0.518 0.7262 3.8585 -1.5811 +18879TIP3 H212030 5.261 4.969 0.499 -0.1826 -1.1124 1.2734 +18880TIP3 OH212031 9.820 0.500 0.830 0.2696 0.5182 -0.4668 +18880TIP3 H112032 9.891 0.507 0.893 0.0019 2.1399 -0.2860 +18880TIP3 H212033 9.741 0.494 0.884 0.1768 0.0587 -0.6550 +18881TIP3 OH212034 6.206 3.573 22.745 -0.7173 -0.3464 0.0585 +18881TIP3 H112035 6.162 3.488 22.737 -0.1776 -0.6811 0.5561 +18881TIP3 H212036 6.160 3.630 22.685 -0.6828 -1.1665 -0.7630 +18882TIP3 OH212037 7.062 4.241 1.044 0.2760 -0.1226 -0.0604 +18882TIP3 H112038 7.060 4.303 0.972 0.7483 1.9007 1.5675 +18882TIP3 H212039 7.151 4.207 1.045 0.4883 0.4241 0.0131 +18883TIP3 OH212040 4.239 2.027 13.578 0.5086 0.4596 -0.6345 +18883TIP3 H112041 4.255 1.956 13.515 -0.6774 0.3823 -0.8758 +18883TIP3 H212042 4.320 2.033 13.628 0.3271 -1.7239 0.0408 +18884TIP3 OH212043 0.723 7.867 1.947 -0.2139 0.0961 0.1619 +18884TIP3 H112044 0.654 7.933 1.953 -0.2033 0.0823 0.5015 +18884TIP3 H212045 0.788 7.904 1.889 -0.3575 0.2483 0.0975 +18885TIP3 OH212046 4.961 7.860 4.328 0.2201 -0.3569 0.3828 +18885TIP3 H112047 4.883 7.880 4.276 0.2926 -1.5938 -0.2592 +18885TIP3 H212048 5.014 7.939 4.324 -0.8749 0.3968 0.5888 +18886TIP3 OH212049 2.452 0.927 0.480 -0.4984 0.4646 0.3724 +18886TIP3 H112050 2.424 0.896 0.394 0.8283 -0.3407 0.1950 +18886TIP3 H212051 2.547 0.939 0.471 -0.4032 0.7499 1.6097 +18887TIP3 OH212052 0.138 11.447 0.406 0.0404 -0.7988 0.0487 +18887TIP3 H112053 0.052 11.416 0.376 -0.0797 1.7547 -2.7498 +18887TIP3 H212054 0.120 11.487 0.492 -1.2085 -1.7074 0.2453 +18888TIP3 OH212055 3.834 0.956 1.535 -0.1669 -0.6442 0.5573 +18888TIP3 H112056 3.929 0.947 1.535 -0.0685 0.2130 0.9253 +18888TIP3 H212057 3.809 0.949 1.627 -0.3829 -0.2624 0.5328 +18889TIP3 OH212058 9.432 10.711 21.447 0.2876 -0.6975 -0.6912 +18889TIP3 H112059 9.513 10.752 21.414 0.2440 -0.9845 -1.1522 +18889TIP3 H212060 9.455 10.682 21.535 1.1479 -2.1058 -1.3550 +18890TIP3 OH212061 0.289 0.336 21.120 0.6166 -0.0244 0.5913 +18890TIP3 H112062 0.311 0.267 21.182 0.2275 -1.0238 -0.3463 +18890TIP3 H212063 0.214 0.380 21.159 -1.8093 -2.7419 -0.5786 +18891TIP3 OH212064 4.691 8.801 9.246 -0.0912 -0.0489 0.6324 +18891TIP3 H112065 4.749 8.877 9.250 -1.9833 1.4613 0.2561 +18891TIP3 H212066 4.668 8.793 9.153 -1.1300 -0.1097 0.8827 +18892TIP3 OH212067 3.980 7.228 23.192 -0.3388 0.2332 -0.4363 +18892TIP3 H112068 4.053 7.288 23.211 -0.9487 0.7733 0.2596 +18892TIP3 H212069 3.907 7.263 23.243 -0.3497 -1.9431 1.2075 +18893TIP3 OH212070 1.129 1.964 20.034 0.4778 0.1387 0.0816 +18893TIP3 H112071 1.088 1.988 19.951 0.7333 0.4556 0.0487 +18893TIP3 H212072 1.191 2.034 20.052 2.1720 -1.1107 -0.6610 +18894TIP3 OH212073 3.333 6.344 22.874 0.0036 -0.2354 -0.0951 +18894TIP3 H112074 3.324 6.252 22.848 -1.5266 -0.9371 2.5123 +18894TIP3 H212075 3.358 6.340 22.966 -1.5483 1.9266 0.4986 +18895TIP3 OH212076 7.787 8.417 10.509 0.1641 0.2309 0.2074 +18895TIP3 H112077 7.756 8.491 10.457 -3.8817 -0.0972 1.7695 +18895TIP3 H212078 7.778 8.447 10.600 0.8333 -1.3645 0.8386 +18896TIP3 OH212079 11.036 6.985 20.260 0.5609 0.0218 -0.4272 +18896TIP3 H112080 11.061 7.074 20.282 -0.4021 0.2413 -0.1823 +18896TIP3 H212081 10.982 6.956 20.333 -1.0899 0.0826 -1.5620 +18897TIP3 OH212082 2.751 6.823 1.925 -0.2610 0.2742 -0.2593 +18897TIP3 H112083 2.829 6.790 1.879 0.1848 -0.9603 1.3229 +18897TIP3 H212084 2.770 6.916 1.940 0.2870 0.3143 -1.1121 +18898TIP3 OH212085 9.478 11.495 0.861 0.2252 -0.3186 -0.0402 +18898TIP3 H112086 9.553 11.549 0.882 0.1971 0.2213 -1.2317 +18898TIP3 H212087 9.427 11.491 0.942 -0.3030 2.3038 -0.1575 +18899TIP3 OH212088 6.538 0.394 15.869 0.1818 -0.2983 0.3510 +18899TIP3 H112089 6.532 0.303 15.899 -0.3038 -0.3212 0.1905 +18899TIP3 H212090 6.594 0.437 15.934 -3.4223 0.4576 3.2994 +18900TIP3 OH212091 10.533 6.758 0.016 0.1832 -0.8364 -0.0843 +18900TIP3 H112092 10.608 6.722 0.064 -0.0149 -1.3025 -0.1208 +18900TIP3 H212093 10.469 6.688 0.017 -0.8220 0.0457 1.1738 +18901TIP3 OH212094 11.335 6.393 1.575 -0.3065 0.6500 0.0904 +18901TIP3 H112095 11.322 6.303 1.606 -1.4176 0.4719 -0.8298 +18901TIP3 H212096 11.373 6.439 1.649 0.7349 -0.6988 0.4202 +18902TIP3 OH212097 1.289 3.444 1.603 -0.0312 0.7289 -0.3219 +18902TIP3 H112098 1.382 3.465 1.599 0.3652 -0.9356 -0.3648 +18902TIP3 H212099 1.268 3.442 1.696 -0.4968 2.8757 -0.3180 +18903TIP3 OH212100 4.395 11.606 1.792 -0.3105 -0.2233 -0.3396 +18903TIP3 H112101 4.443 11.580 1.714 1.5111 0.0689 0.6321 +18903TIP3 H212102 4.307 11.626 1.761 -0.0987 -1.7252 -2.0383 +18904TIP3 OH212103 7.655 11.566 9.758 -0.5830 -0.0183 0.2835 +18904TIP3 H112104 7.645 11.647 9.708 -2.2956 -0.9633 -0.9995 +18904TIP3 H212105 7.743 11.535 9.735 0.1793 1.5422 0.9554 +18905TIP3 OH212106 3.808 2.400 3.006 0.4387 0.0941 -0.8433 +18905TIP3 H112107 3.788 2.307 3.003 0.2530 0.1366 -0.9252 +18905TIP3 H212108 3.737 2.442 2.958 -1.1123 0.5424 1.6582 +18906TIP3 OH212109 9.412 9.364 21.229 -0.3897 -0.1601 0.0434 +18906TIP3 H112110 9.497 9.325 21.246 -1.0210 -0.6204 2.5969 +18906TIP3 H212111 9.407 9.438 21.290 -1.5500 0.2996 -0.5716 +18907TIP3 OH212112 10.705 6.410 21.960 0.4735 -0.5584 -0.2360 +18907TIP3 H112113 10.773 6.384 21.898 0.6554 1.8451 -1.1690 +18907TIP3 H212114 10.743 6.392 22.046 1.7889 -0.4735 -0.7711 +18908TIP3 OH212115 7.292 10.395 1.307 0.6961 -0.4355 -0.4126 +18908TIP3 H112116 7.198 10.392 1.326 0.7622 2.8388 0.9641 +18908TIP3 H212117 7.327 10.317 1.351 -1.0280 -0.2156 1.4916 +18909TIP3 OH212118 10.977 6.619 9.571 -0.4194 -0.0909 0.1931 +18909TIP3 H112119 11.052 6.676 9.551 0.3513 -1.3370 -0.5686 +18909TIP3 H212120 10.904 6.658 9.521 -0.1756 0.8170 0.5175 +18910TIP3 OH212121 11.082 9.112 21.204 -0.1221 -0.5684 -0.4746 +18910TIP3 H112122 11.065 9.019 21.223 0.7406 -0.7073 -0.3262 +18910TIP3 H212123 11.152 9.135 21.265 -0.6150 0.2964 -0.2318 +18911TIP3 OH212124 10.429 8.040 12.733 -0.6186 -0.7931 -0.2661 +18911TIP3 H112125 10.465 8.114 12.783 -1.4444 0.8297 -1.9325 +18911TIP3 H212126 10.378 7.990 12.796 -0.3525 0.2917 0.8379 +18912TIP3 OH212127 8.094 4.431 0.608 0.3010 0.0521 -0.4050 +18912TIP3 H112128 8.185 4.456 0.623 -0.2278 2.5259 -0.8604 +18912TIP3 H212129 8.049 4.455 0.689 -0.1155 -0.1525 -0.5725 +18913TIP3 OH212130 1.983 7.523 19.494 -0.1972 -0.7160 -0.2885 +18913TIP3 H112131 1.944 7.521 19.406 -1.3090 2.1482 0.0322 +18913TIP3 H212132 2.068 7.481 19.483 -0.3807 -0.6160 -2.6992 +18914TIP3 OH212133 8.471 6.393 20.499 -0.5515 -0.6277 0.3869 +18914TIP3 H112134 8.395 6.337 20.516 -0.8716 -0.3409 -0.0664 +18914TIP3 H212135 8.442 6.452 20.429 0.8920 -2.2202 -1.7213 +18915TIP3 OH212136 8.211 9.361 14.881 -0.2342 0.4981 0.5025 +18915TIP3 H112137 8.126 9.396 14.856 -0.4455 0.6612 1.4113 +18915TIP3 H212138 8.274 9.429 14.854 -0.4084 0.4745 0.0324 +18916TIP3 OH212139 6.890 4.421 14.491 -0.0631 0.3431 -0.6780 +18916TIP3 H112140 6.881 4.348 14.430 0.5753 1.0035 -1.5940 +18916TIP3 H212141 6.911 4.496 14.436 2.1260 0.6664 0.4456 +18917TIP3 OH212142 8.933 5.887 23.555 0.5387 -0.4131 -0.6519 +18917TIP3 H112143 8.846 5.928 23.555 0.4427 -0.5934 0.2674 +18917TIP3 H212144 8.915 5.794 23.567 0.9046 -0.2887 1.1207 +18918TIP3 OH212145 3.717 4.835 22.814 0.2033 -0.0064 0.5296 +18918TIP3 H112146 3.775 4.793 22.877 1.0494 0.1478 -0.1365 +18918TIP3 H212147 3.771 4.848 22.736 0.2709 3.1181 0.9623 +18919TIP3 OH212148 10.025 10.637 13.738 0.1755 0.0917 0.5458 +18919TIP3 H112149 9.961 10.693 13.694 2.0450 2.5636 0.7525 +18919TIP3 H212150 10.018 10.661 13.830 0.3814 -0.7453 0.7874 +18920TIP3 OH212151 7.190 1.391 21.152 0.1606 0.4856 -0.2003 +18920TIP3 H112152 7.200 1.306 21.195 1.1844 1.1153 0.8477 +18920TIP3 H212153 7.168 1.369 21.061 -0.6950 -0.8777 0.3048 +18921TIP3 OH212154 6.392 5.301 22.828 -0.1255 0.3846 0.0262 +18921TIP3 H112155 6.378 5.220 22.778 -2.3222 1.9136 -2.0744 +18921TIP3 H212156 6.388 5.273 22.919 1.6849 -2.2062 -0.5673 +18922TIP3 OH212157 5.172 3.485 3.168 -0.9765 -0.5144 -0.2419 +18922TIP3 H112158 5.262 3.505 3.146 -0.6214 -3.1724 -1.6354 +18922TIP3 H212159 5.177 3.435 3.249 -1.2806 -0.0794 0.0526 +18923TIP3 OH212160 4.555 4.643 21.840 -0.1375 0.0207 -0.4870 +18923TIP3 H112161 4.513 4.721 21.803 0.5844 -0.5721 -2.7004 +18923TIP3 H212162 4.593 4.598 21.765 0.5495 -1.8346 0.8916 +18924TIP3 OH212163 5.877 7.116 9.272 0.8953 0.6643 0.2685 +18924TIP3 H112164 5.840 7.182 9.331 1.2742 -0.3196 1.6571 +18924TIP3 H212165 5.969 7.110 9.298 0.6159 -1.2004 0.9327 +18925TIP3 OH212166 9.484 8.893 2.163 -0.1899 -0.2339 -0.1102 +18925TIP3 H112167 9.493 8.803 2.131 0.1726 -0.2950 0.1594 +18925TIP3 H212168 9.556 8.941 2.122 0.6915 -0.4621 1.1219 +18926TIP3 OH212169 10.843 6.992 4.224 -0.0558 1.0256 0.1861 +18926TIP3 H112170 10.877 6.904 4.241 0.1106 0.9390 -0.5804 +18926TIP3 H212171 10.753 6.989 4.256 -0.0301 0.5971 0.2287 +18927TIP3 OH212172 3.526 6.921 11.137 0.4101 0.1663 -0.2805 +18927TIP3 H112173 3.466 6.869 11.084 -1.5014 1.5518 0.4286 +18927TIP3 H212174 3.521 6.882 11.224 -0.5753 1.1381 0.1129 +18928TIP3 OH212175 1.442 9.565 14.166 0.5778 0.3393 -0.6450 +18928TIP3 H112176 1.419 9.491 14.222 -1.2235 0.5388 -1.0686 +18928TIP3 H212177 1.455 9.638 14.226 -0.8533 0.4317 -0.4223 +18929TIP3 OH212178 8.462 10.604 22.068 -0.3532 -0.6732 -0.2280 +18929TIP3 H112179 8.524 10.676 22.059 -0.8165 -0.4193 -1.8171 +18929TIP3 H212180 8.437 10.605 22.160 -0.1583 1.0558 -0.1521 +18930TIP3 OH212181 0.483 6.655 2.818 -0.1669 -0.4061 0.0290 +18930TIP3 H112182 0.444 6.636 2.732 1.0289 -0.0487 -0.6089 +18930TIP3 H212183 0.425 6.611 2.880 0.2173 -2.7024 -1.1080 +18931TIP3 OH212184 3.856 7.808 1.035 0.1021 -0.1914 -0.5705 +18931TIP3 H112185 3.855 7.769 0.948 -0.7845 -0.4819 -0.4345 +18931TIP3 H212186 3.771 7.785 1.073 -0.1568 1.2475 -0.2219 +18932TIP3 OH212187 8.418 1.291 22.096 0.4695 -0.0700 -0.4616 +18932TIP3 H112188 8.458 1.204 22.103 0.4009 -0.1796 -1.2998 +18932TIP3 H212189 8.358 1.283 22.021 1.0222 0.9054 -1.0284 +18933TIP3 OH212190 9.757 10.206 2.737 -0.1795 -0.5178 -0.1469 +18933TIP3 H112191 9.824 10.269 2.709 0.2912 -0.0743 1.8273 +18933TIP3 H212192 9.802 10.122 2.736 -1.0860 -1.1443 -3.7985 +18934TIP3 OH212193 2.689 1.779 14.962 0.4966 0.0103 -0.3386 +18934TIP3 H112194 2.758 1.777 15.029 1.0388 0.3453 -0.8823 +18934TIP3 H212195 2.681 1.688 14.934 0.1834 -0.1518 0.2593 +18935TIP3 OH212196 8.130 1.214 22.331 -0.3120 -0.2418 0.2968 +18935TIP3 H112197 8.220 1.243 22.346 -0.8456 2.0842 -0.5997 +18935TIP3 H212198 8.077 1.293 22.341 -2.0429 -1.1564 -1.0677 +18936TIP3 OH212199 4.162 2.085 13.883 -0.3580 -0.1647 -0.1922 +18936TIP3 H112200 4.125 2.055 13.800 -0.2058 0.6638 -0.5652 +18936TIP3 H212201 4.169 2.180 13.873 0.4599 -0.1507 0.4406 +18937TIP3 OH212202 5.490 0.665 20.882 0.0952 -0.3339 0.2697 +18937TIP3 H112203 5.506 0.760 20.881 1.8889 -0.5369 2.2926 +18937TIP3 H212204 5.509 0.639 20.972 -1.1388 -2.5237 -0.0523 +18938TIP3 OH212205 1.421 1.348 9.846 -0.5134 -0.0509 0.6379 +18938TIP3 H112206 1.454 1.321 9.931 -1.7605 1.3496 1.6063 +18938TIP3 H212207 1.388 1.267 9.807 -0.9200 -0.5450 1.9521 +18939TIP3 OH212208 6.584 8.559 2.410 0.0460 -0.1676 -0.0349 +18939TIP3 H112209 6.638 8.573 2.332 -0.0779 0.4072 -0.0224 +18939TIP3 H212210 6.610 8.629 2.470 -0.3125 -0.2284 0.1909 +18940TIP3 OH212211 4.901 8.104 1.827 -0.8752 -0.1759 -0.1377 +18940TIP3 H112212 4.859 8.120 1.911 0.5785 -0.8763 0.7668 +18940TIP3 H212213 4.859 8.024 1.794 -2.3887 0.8376 -0.7586 +18941TIP3 OH212214 2.164 2.994 20.242 -0.1875 -0.5249 -0.4338 +18941TIP3 H112215 2.128 3.070 20.288 -0.8873 -0.6591 -0.7531 +18941TIP3 H212216 2.188 3.027 20.155 1.5654 -0.1611 0.1399 +18942TIP3 OH212217 7.698 8.222 14.278 -0.2489 -0.4041 0.1625 +18942TIP3 H112218 7.767 8.168 14.238 -1.4329 0.2912 -3.1111 +18942TIP3 H212219 7.691 8.298 14.220 -2.7185 0.2893 1.2631 +18943TIP3 OH212220 4.979 6.841 0.197 -0.2064 0.3278 0.3914 +18943TIP3 H112221 4.913 6.799 0.143 1.9327 0.2497 -2.3712 +18943TIP3 H212222 5.015 6.770 0.250 0.7097 -0.6135 -1.4063 +18944TIP3 OH212223 1.191 8.017 11.301 -0.2472 0.0051 0.3971 +18944TIP3 H112224 1.205 7.924 11.316 1.9463 -0.3383 -2.6436 +18944TIP3 H212225 1.100 8.024 11.274 -0.1697 -1.4658 -0.3362 +18945TIP3 OH212226 10.469 8.382 22.226 -0.1357 0.3333 -0.0995 +18945TIP3 H112227 10.553 8.349 22.195 0.3553 -0.2769 1.7361 +18945TIP3 H212228 10.408 8.308 22.217 0.1207 0.0019 0.7494 +18946TIP3 OH212229 9.929 7.437 11.880 -0.0902 0.2081 -0.5859 +18946TIP3 H112230 9.993 7.505 11.902 -0.6881 0.3972 0.6844 +18946TIP3 H212231 9.853 7.485 11.846 -0.1231 0.1073 -0.6551 +18947TIP3 OH212232 10.784 5.973 3.549 -0.5625 0.0114 -0.4062 +18947TIP3 H112233 10.710 5.991 3.607 0.9356 3.7653 0.6686 +18947TIP3 H212234 10.744 5.948 3.466 -2.8373 -2.4977 1.2962 +18948TIP3 OH212235 10.307 5.426 3.550 -0.2627 0.4269 -0.0156 +18948TIP3 H112236 10.236 5.383 3.597 0.3169 -1.6251 -0.8767 +18948TIP3 H212237 10.381 5.422 3.610 -0.6526 1.8764 0.5879 +18949TIP3 OH212238 3.456 9.042 0.016 -0.0262 0.1735 0.4426 +18949TIP3 H112239 3.439 9.009 -0.072 -1.3404 0.2285 0.6514 +18949TIP3 H212240 3.401 8.988 0.073 1.3194 -0.3168 1.3283 +18950TIP3 OH212241 0.572 7.845 2.501 -0.2616 -0.0072 0.1843 +18950TIP3 H112242 0.609 7.860 2.588 -0.3800 -0.0913 0.2504 +18950TIP3 H212243 0.511 7.918 2.489 -0.5238 -0.1988 0.3297 +18951TIP3 OH212244 3.418 2.102 23.418 -0.1994 -0.4300 0.1473 +18951TIP3 H112245 3.438 2.134 23.331 0.2909 0.5998 0.6301 +18951TIP3 H212246 3.358 2.167 23.456 1.1030 0.1660 1.2710 +18952TIP3 OH212247 9.647 8.439 3.390 -0.1570 0.6373 0.0527 +18952TIP3 H112248 9.735 8.403 3.393 -0.1921 0.5691 0.3444 +18952TIP3 H212249 9.625 8.442 3.297 -0.8430 -1.7932 0.0599 +18953TIP3 OH212250 5.799 7.546 21.805 -0.2597 -0.4491 0.3346 +18953TIP3 H112251 5.710 7.571 21.828 -0.0576 -0.2277 0.8943 +18953TIP3 H212252 5.835 7.507 21.885 0.3900 0.1504 0.3467 +18954TIP3 OH212253 4.067 7.604 0.499 -0.0447 0.3658 0.1738 +18954TIP3 H112254 4.015 7.535 0.458 0.3004 -0.5829 1.2639 +18954TIP3 H212255 4.115 7.560 0.569 2.4764 1.1259 -0.9401 +18955TIP3 OH212256 3.963 8.874 20.168 0.1040 0.3913 -0.2264 +18955TIP3 H112257 3.874 8.908 20.177 -0.3184 -0.8712 0.6781 +18955TIP3 H212258 3.993 8.862 20.258 0.1757 -1.6634 -0.4755 +18956TIP3 OH212259 8.163 0.745 23.475 -0.3043 -0.2996 -0.2620 +18956TIP3 H112260 8.232 0.811 23.484 -0.0193 -0.8573 2.5822 +18956TIP3 H212261 8.175 0.710 23.387 2.0871 0.6867 -0.4074 +18957TIP3 OH212262 1.839 1.286 2.008 0.0097 -0.1621 -0.4801 +18957TIP3 H112263 1.837 1.212 2.069 -0.9414 -1.0152 -1.4950 +18957TIP3 H212264 1.870 1.248 1.926 0.5401 0.8028 -0.7349 +18958TIP3 OH212265 7.538 3.417 23.131 -0.4795 0.1176 -0.6198 +18958TIP3 H112266 7.570 3.446 23.046 -3.4330 -0.4937 -2.0810 +18958TIP3 H212267 7.525 3.498 23.181 0.3654 0.5533 -1.1004 +18959TIP3 OH212268 2.280 2.801 21.564 -0.6235 -0.2979 -0.3699 +18959TIP3 H112269 2.257 2.869 21.627 -2.4116 -0.7872 -0.4454 +18959TIP3 H212270 2.301 2.725 21.619 2.4918 0.5373 -0.2333 +18960TIP3 OH212271 10.441 8.380 10.424 -0.7327 -0.2654 0.3679 +18960TIP3 H112272 10.406 8.310 10.479 1.5257 0.1208 2.4665 +18960TIP3 H212273 10.390 8.457 10.447 1.6086 0.4491 3.8880 +18961TIP3 OH212274 2.039 1.414 11.591 -0.1662 0.3105 0.1637 +18961TIP3 H112275 2.073 1.451 11.510 -0.6749 -0.9776 -0.6611 +18961TIP3 H212276 2.062 1.321 11.588 0.6817 0.4129 1.9781 +18962TIP3 OH212277 10.087 8.720 1.024 -0.5050 0.2220 0.2085 +18962TIP3 H112278 10.091 8.696 1.116 3.0734 -1.6608 -0.2465 +18962TIP3 H212279 10.032 8.654 0.984 0.0611 -0.5227 0.6382 +18963TIP3 OH212280 4.588 5.951 20.099 0.1631 0.0530 0.8726 +18963TIP3 H112281 4.525 5.901 20.152 -0.7861 1.3525 1.0187 +18963TIP3 H212282 4.543 5.966 20.016 0.4604 0.6106 0.8112 +18964TIP3 OH212283 10.819 4.696 21.176 -0.3320 0.2050 -0.2985 +18964TIP3 H112284 10.834 4.788 21.198 -0.3614 0.2501 -0.4652 +18964TIP3 H212285 10.800 4.697 21.082 1.4585 -0.1655 -0.7173 +18965TIP3 OH212286 4.517 8.337 3.960 0.4281 -0.0263 -0.0809 +18965TIP3 H112287 4.513 8.402 3.890 2.5012 1.3932 1.0101 +18965TIP3 H212288 4.426 8.322 3.983 -0.2483 0.4594 -2.1542 +18966TIP3 OH212289 8.466 4.524 4.364 0.2010 -0.0515 0.0553 +18966TIP3 H112290 8.373 4.515 4.343 -0.2214 0.6206 1.5131 +18966TIP3 H212291 8.491 4.608 4.326 0.5841 -0.8405 -1.5038 +18967TIP3 OH212292 9.406 2.404 0.720 0.3370 0.1695 -0.5350 +18967TIP3 H112293 9.491 2.384 0.758 -1.1272 -1.2469 2.3388 +18967TIP3 H212294 9.372 2.475 0.774 -1.4487 -1.2735 0.3691 +18968TIP3 OH212295 10.544 9.665 3.789 0.6604 -0.0683 -0.1162 +18968TIP3 H112296 10.532 9.584 3.838 -0.9285 -0.3387 -0.8814 +18968TIP3 H212297 10.546 9.733 3.856 2.8906 -0.7781 0.5921 +18969TIP3 OH212298 9.005 2.230 2.678 0.4940 0.4400 0.2403 +18969TIP3 H112299 9.079 2.181 2.643 0.9108 0.9765 0.3666 +18969TIP3 H212300 8.945 2.162 2.710 1.1276 0.0206 0.5457 +18970TIP3 OH212301 7.626 7.686 21.627 0.0260 0.4659 0.3171 +18970TIP3 H112302 7.656 7.720 21.711 0.2707 1.1433 -0.0354 +18970TIP3 H212303 7.672 7.739 21.562 -0.3704 0.1350 -0.2408 +18971TIP3 OH212304 5.633 7.440 11.081 -0.6851 -0.2256 0.7750 +18971TIP3 H112305 5.589 7.435 11.166 -1.5646 -0.9274 0.3058 +18971TIP3 H212306 5.607 7.359 11.036 -2.5369 1.3796 -1.2484 +18972TIP3 OH212307 2.530 6.678 14.664 -0.0444 0.1910 0.2926 +18972TIP3 H112308 2.604 6.690 14.724 -0.6096 0.6301 0.9185 +18972TIP3 H212309 2.536 6.586 14.637 -0.5258 -0.4195 2.0872 +18973TIP3 OH212310 4.742 1.329 22.290 0.5212 0.0644 -0.3025 +18973TIP3 H112311 4.797 1.314 22.213 0.8672 -1.3139 0.1818 +18973TIP3 H212312 4.700 1.414 22.273 1.0902 0.1040 -1.6960 +18974TIP3 OH212313 10.405 1.598 19.244 -0.5852 -0.1243 -0.0376 +18974TIP3 H112314 10.410 1.519 19.190 0.5548 -1.1651 1.4854 +18974TIP3 H212315 10.486 1.597 19.295 0.9980 3.6645 -2.0495 +18975TIP3 OH212316 4.353 2.919 23.542 0.1039 0.5425 -0.0993 +18975TIP3 H112317 4.358 2.974 23.463 -1.0183 -0.3038 -0.8004 +18975TIP3 H212318 4.301 2.843 23.515 -2.6345 1.4445 2.1341 +18976TIP3 OH212319 2.216 3.920 2.197 -0.2609 0.3194 -0.6496 +18976TIP3 H112320 2.304 3.956 2.183 -0.2454 0.0011 -1.4150 +18976TIP3 H212321 2.218 3.834 2.155 -0.6608 -0.0931 0.1426 +18977TIP3 OH212322 9.578 10.359 15.428 -0.1689 0.1553 -0.0965 +18977TIP3 H112323 9.550 10.404 15.348 -0.3462 1.1404 0.4975 +18977TIP3 H212324 9.595 10.430 15.490 -1.1839 -0.6244 1.1263 +18978TIP3 OH212325 3.104 9.366 3.531 0.2065 -0.3962 0.1651 +18978TIP3 H112326 3.041 9.418 3.480 -0.7478 -0.7266 0.9651 +18978TIP3 H212327 3.111 9.413 3.614 0.7826 -0.5425 0.2012 +18979TIP3 OH212328 7.018 10.320 23.228 0.3836 0.2226 -0.1189 +18979TIP3 H112329 6.975 10.405 23.227 -2.4433 -1.0814 -1.7508 +18979TIP3 H212330 7.025 10.295 23.136 -2.0072 -2.6785 0.3289 +18980TIP3 OH212331 0.863 11.289 1.876 -0.1084 -0.6693 0.1742 +18980TIP3 H112332 0.834 11.349 1.946 0.8085 -1.1750 1.0232 +18980TIP3 H212333 0.800 11.302 1.806 -0.9116 0.0596 0.9955 +18981TIP3 OH212334 10.636 6.321 3.385 -0.1276 -0.1773 0.6127 +18981TIP3 H112335 10.713 6.377 3.378 -1.3172 1.3128 -2.6434 +18981TIP3 H212336 10.586 6.358 3.458 1.2273 0.1114 1.4346 +18982TIP3 OH212337 8.521 5.813 0.592 0.3724 -0.0268 -0.1420 +18982TIP3 H112338 8.505 5.865 0.670 0.3298 -0.7867 0.3672 +18982TIP3 H212339 8.600 5.851 0.554 0.0065 0.7879 -0.1198 +18983TIP3 OH212340 4.792 6.202 20.987 -0.7068 -0.0227 -0.4612 +18983TIP3 H112341 4.871 6.225 21.036 0.1093 -0.4729 -1.5241 +18983TIP3 H212342 4.777 6.110 21.006 0.4231 -0.5871 -2.0813 +18984TIP3 OH212343 8.456 8.006 20.942 -0.2173 -0.2861 -0.2704 +18984TIP3 H112344 8.402 8.011 21.021 0.0317 1.3844 -0.1746 +18984TIP3 H212345 8.452 7.914 20.916 -0.3699 -0.8612 1.6375 +18985TIP3 OH212346 0.303 0.628 21.286 -0.3150 -0.3728 0.5355 +18985TIP3 H112347 0.302 0.542 21.328 -0.0143 0.3467 2.0577 +18985TIP3 H212348 0.326 0.689 21.355 1.2442 0.7527 -0.8953 +18986TIP3 OH212349 8.106 2.543 0.265 0.1474 -0.1524 0.0176 +18986TIP3 H112350 8.091 2.603 0.192 2.4005 0.5492 0.0513 +18986TIP3 H212351 8.077 2.458 0.232 -0.1703 0.4041 -1.1840 +18987TIP3 OH212352 7.976 2.491 13.668 -0.1352 0.2330 -0.1923 +18987TIP3 H112353 8.047 2.444 13.711 0.3483 2.7145 2.0021 +18987TIP3 H212354 7.901 2.480 13.727 -0.6634 0.3694 -0.8208 +18988TIP3 OH212355 2.038 6.508 21.010 0.3844 0.1734 -0.7286 +18988TIP3 H112356 2.016 6.561 20.934 -1.0416 0.7803 0.0750 +18988TIP3 H212357 2.130 6.485 20.998 0.3742 0.8462 -2.2648 +18989TIP3 OH212358 4.403 5.668 21.276 -0.3231 0.0274 -0.7471 +18989TIP3 H112359 4.400 5.693 21.184 0.0784 -0.2943 -0.8468 +18989TIP3 H212360 4.358 5.584 21.280 0.9486 -0.6814 -0.8919 +18990TIP3 OH212361 1.190 5.207 21.492 0.0899 -0.2761 -0.5428 +18990TIP3 H112362 1.112 5.262 21.484 -0.3939 -0.7816 0.5017 +18990TIP3 H212363 1.200 5.192 21.586 0.4541 -1.6066 -0.7707 +18991TIP3 OH212364 3.136 10.771 23.012 0.5843 -0.0308 -0.1875 +18991TIP3 H112365 3.173 10.687 22.983 0.3503 -0.2358 0.0968 +18991TIP3 H212366 3.058 10.746 23.062 1.1963 0.2720 0.9638 +18992TIP3 OH212367 8.230 5.385 2.928 -0.2479 -0.7690 0.3272 +18992TIP3 H112368 8.283 5.316 2.968 -0.8847 -0.4711 1.7075 +18992TIP3 H212369 8.285 5.418 2.857 0.2584 -2.3737 -0.0800 +18993TIP3 OH212370 1.416 7.429 21.819 -0.5524 0.2513 0.2646 +18993TIP3 H112371 1.452 7.348 21.781 1.2738 0.3748 1.5485 +18993TIP3 H212372 1.379 7.401 21.903 -2.0757 0.4027 -0.3327 +18994TIP3 OH212373 7.445 7.175 0.587 0.5167 -0.0765 0.7569 +18994TIP3 H112374 7.524 7.211 0.547 0.4458 1.5502 1.9258 +18994TIP3 H212375 7.475 7.102 0.640 0.7654 -1.4716 -1.2325 +18995TIP3 OH212376 6.201 8.814 2.930 -0.2486 -0.3602 -0.0744 +18995TIP3 H112377 6.117 8.806 2.974 0.2489 -2.6200 0.5696 +18995TIP3 H212378 6.195 8.753 2.856 0.4303 0.3323 -0.7229 +18996TIP3 OH212379 9.566 9.779 0.456 0.2256 -0.0998 0.4763 +18996TIP3 H112380 9.617 9.814 0.383 -1.5672 3.0210 0.5455 +18996TIP3 H212381 9.506 9.717 0.415 2.2405 -1.8594 0.0476 +18997TIP3 OH212382 10.402 6.920 20.107 -0.1592 0.2006 0.3370 +18997TIP3 H112383 10.331 6.869 20.145 -1.6733 2.2554 0.4078 +18997TIP3 H212384 10.376 6.935 20.016 1.1484 -0.6337 -0.2160 +18998TIP3 OH212385 1.131 2.142 3.150 -0.1191 0.1447 0.2667 +18998TIP3 H112386 1.104 2.229 3.180 0.3782 -0.3796 2.4708 +18998TIP3 H212387 1.101 2.083 3.220 -0.1973 -1.4285 -1.0426 +18999TIP3 OH212388 4.567 2.796 20.443 -0.0100 0.3721 0.1190 +18999TIP3 H112389 4.647 2.746 20.426 -0.1812 0.5991 -1.4272 +18999TIP3 H212390 4.545 2.775 20.534 -0.5278 -3.0423 -0.6455 +19000TIP3 OH212391 7.697 1.012 2.851 0.3469 -0.0522 0.0813 +19000TIP3 H112392 7.725 1.006 2.760 0.0223 -0.5524 0.0100 +19000TIP3 H212393 7.601 1.006 2.847 0.2735 0.8356 0.3802 +19001TIP3 OH212394 1.678 9.173 1.077 -0.6386 0.1047 -0.0363 +19001TIP3 H112395 1.703 9.110 1.146 -1.2089 -0.1939 -0.0997 +19001TIP3 H212396 1.621 9.123 1.019 1.0834 -0.1292 -1.6380 +19002TIP3 OH212397 7.599 2.285 4.210 -0.2961 0.3306 0.0539 +19002TIP3 H112398 7.663 2.217 4.187 -0.3296 0.5600 -0.7340 +19002TIP3 H212399 7.528 2.238 4.253 -0.0362 -0.0511 0.0680 +19003TIP3 OH212400 1.929 9.401 0.403 -0.2524 0.8124 -0.1291 +19003TIP3 H112401 1.886 9.414 0.488 -0.7657 1.6270 -0.5117 +19003TIP3 H212402 1.885 9.461 0.344 0.3369 0.4930 -0.9046 +19004TIP3 OH212403 7.761 0.105 3.865 0.1163 0.3635 0.0232 +19004TIP3 H112404 7.813 0.031 3.833 -0.5914 -0.2479 0.2711 +19004TIP3 H212405 7.802 0.182 3.825 1.0338 -0.1314 -0.0054 +19005TIP3 OH212406 5.252 0.101 22.805 0.1670 0.5579 -0.2734 +19005TIP3 H112407 5.280 0.191 22.787 -1.0723 0.8868 -0.6561 +19005TIP3 H212408 5.159 0.100 22.785 -0.1076 -0.5127 0.9000 +19006TIP3 OH212409 6.263 2.631 23.197 -0.3605 0.0791 0.1863 +19006TIP3 H112410 6.328 2.639 23.266 0.9726 1.2209 -1.1465 +19006TIP3 H212411 6.294 2.559 23.143 -0.4643 0.3210 -0.1949 +19007TIP3 OH212412 9.264 2.430 0.237 -0.2696 0.3440 0.1186 +19007TIP3 H112413 9.196 2.363 0.253 -1.7563 1.4473 -1.2013 +19007TIP3 H212414 9.340 2.380 0.208 -1.2139 -0.8294 -0.4407 +19008TIP3 OH212415 9.354 2.848 11.384 0.5738 0.6213 -0.6532 +19008TIP3 H112416 9.320 2.770 11.340 1.8993 -0.4268 0.0963 +19008TIP3 H212417 9.450 2.838 11.381 0.7442 1.1280 1.3467 +19009TIP3 OH212418 8.264 5.760 22.535 0.2290 0.4601 -0.4553 +19009TIP3 H112419 8.314 5.681 22.554 -0.4385 -0.1737 -1.2664 +19009TIP3 H212420 8.311 5.830 22.580 1.7872 -0.1311 -1.1095 +19010TIP3 OH212421 8.864 0.148 2.057 -0.4703 0.3278 -0.2348 +19010TIP3 H112422 8.823 0.071 2.095 -2.2423 1.8856 1.2222 +19010TIP3 H212423 8.930 0.175 2.121 1.2519 -0.7662 -1.4470 +19011TIP3 OH212424 6.247 3.343 20.264 0.3777 0.2497 0.6371 +19011TIP3 H112425 6.301 3.399 20.210 1.3415 -1.5550 -0.3829 +19011TIP3 H212426 6.180 3.401 20.301 -0.0874 1.6495 -2.1672 +19012TIP3 OH212427 0.391 6.026 0.601 -0.6641 0.0542 0.1412 +19012TIP3 H112428 0.431 5.953 0.554 -1.6447 -1.8663 2.1030 +19012TIP3 H212429 0.456 6.050 0.667 0.1779 1.8990 -1.2474 +19013TIP3 OH212430 0.262 5.227 10.939 0.0213 0.5928 0.2381 +19013TIP3 H112431 0.317 5.285 10.886 -0.9486 0.9994 -0.3495 +19013TIP3 H212432 0.303 5.141 10.930 1.0520 1.0323 0.5155 +19014TIP3 OH212433 10.475 0.508 21.006 -0.5490 -0.1013 -0.5986 +19014TIP3 H112434 10.543 0.542 20.948 -1.5983 -0.8142 -2.3136 +19014TIP3 H212435 10.421 0.584 21.027 1.2684 0.6960 1.6196 +19015TIP3 OH212436 9.152 9.427 15.487 -0.4131 0.1872 0.1217 +19015TIP3 H112437 9.120 9.394 15.572 -0.2858 0.3412 0.2305 +19015TIP3 H212438 9.142 9.353 15.427 -1.6131 0.4362 -0.0065 +19016TIP3 OH212439 3.294 8.446 1.242 0.0506 -0.3403 -0.0350 +19016TIP3 H112440 3.220 8.397 1.205 -0.8319 1.4533 -0.7700 +19016TIP3 H212441 3.280 8.441 1.337 -0.4379 -0.8842 -0.1288 +19017TIP3 OH212442 1.042 7.771 23.365 0.1976 -0.0979 -0.2164 +19017TIP3 H112443 1.123 7.760 23.315 1.1674 -0.4669 1.3586 +19017TIP3 H212444 0.995 7.688 23.353 0.5827 -0.3155 -0.2387 +19018TIP3 OH212445 1.228 3.134 0.451 -0.1382 -0.3092 -0.6258 +19018TIP3 H112446 1.235 3.050 0.498 -0.8741 0.0028 0.0567 +19018TIP3 H212447 1.251 3.112 0.361 -0.9886 -1.3995 -0.6007 +19019TIP3 OH212448 5.927 5.577 7.921 0.1644 0.0568 -0.2943 +19019TIP3 H112449 5.914 5.512 7.990 -0.5804 0.2756 -0.2246 +19019TIP3 H212450 5.986 5.534 7.859 0.8520 -0.1337 0.4749 +19020TIP3 OH212451 1.925 5.634 23.477 -0.2472 -0.2371 0.3517 +19020TIP3 H112452 1.862 5.563 23.492 1.6270 -1.9520 0.5830 +19020TIP3 H212453 1.997 5.592 23.431 1.2197 1.3805 1.0682 +19021TIP3 OH212454 10.778 10.548 2.845 -1.1142 0.4017 0.2178 +19021TIP3 H112455 10.712 10.552 2.776 -0.6430 3.4469 -0.1756 +19021TIP3 H212456 10.752 10.614 2.908 0.8526 0.8022 0.6941 +19022TIP3 OH212457 9.508 7.542 23.537 0.3251 -0.4683 -0.1069 +19022TIP3 H112458 9.553 7.572 23.617 -1.0372 -2.2271 1.4070 +19022TIP3 H212459 9.518 7.615 23.476 0.8283 1.2683 1.9059 +19023TIP3 OH212460 3.281 10.237 0.435 0.1480 0.6587 0.3903 +19023TIP3 H112461 3.288 10.142 0.427 0.1820 0.5760 1.3370 +19023TIP3 H212462 3.372 10.267 0.446 0.0497 0.7143 1.0348 +19024TIP3 OH212463 0.211 1.240 20.788 0.1512 -0.3157 0.1455 +19024TIP3 H112464 0.211 1.146 20.808 1.7576 -0.5090 -0.5815 +19024TIP3 H212465 0.281 1.276 20.843 -0.6764 0.5492 0.6782 +19025TIP3 OH212466 11.444 2.300 3.696 -0.6902 -0.2453 0.3131 +19025TIP3 H112467 11.425 2.209 3.677 1.6003 -0.9428 1.0089 +19025TIP3 H212468 11.536 2.301 3.721 -1.1012 1.9867 2.1037 +19026TIP3 OH212469 0.075 3.169 1.352 -0.0225 -0.3642 0.3281 +19026TIP3 H112470 0.134 3.102 1.387 0.6104 0.2136 0.3866 +19026TIP3 H212471 0.001 3.170 1.414 -0.6111 -1.7904 -0.2872 +19027TIP3 OH212472 7.769 11.017 1.210 0.0998 -0.2331 0.3860 +19027TIP3 H112473 7.723 10.934 1.222 -2.5855 0.9691 -0.7429 +19027TIP3 H212474 7.744 11.045 1.122 -0.1954 2.4011 1.2297 +19028TIP3 OH212475 7.605 6.147 20.527 -0.2873 -0.3684 -0.0105 +19028TIP3 H112476 7.619 6.241 20.540 -2.9057 0.0503 0.2451 +19028TIP3 H212477 7.566 6.118 20.609 0.7299 -1.7850 0.0069 +19029TIP3 OH212478 11.116 7.916 20.575 -0.2540 0.1320 0.1155 +19029TIP3 H112479 11.059 7.943 20.503 0.8583 -0.1468 -0.8966 +19029TIP3 H212480 11.152 7.998 20.608 1.2273 0.1370 -1.3669 +19030TIP3 OH212481 11.118 7.631 23.370 0.0728 -0.0858 0.1903 +19030TIP3 H112482 11.084 7.614 23.282 -0.7421 -2.1788 0.8596 +19030TIP3 H212483 11.211 7.613 23.364 0.0291 -0.1647 -0.2498 +19031TIP3 OH212484 6.834 1.501 1.461 -0.2805 -0.2581 -0.1516 +19031TIP3 H112485 6.885 1.525 1.384 -0.0991 0.8382 0.2867 +19031TIP3 H212486 6.800 1.584 1.494 -1.1248 -0.8150 0.4177 +19032TIP3 OH212487 10.710 2.452 0.284 -0.0212 -0.4217 -0.4817 +19032TIP3 H112488 10.665 2.424 0.364 0.7510 -0.9189 -0.2077 +19032TIP3 H212489 10.693 2.546 0.279 2.1288 0.2116 1.7771 +19033TIP3 OH212490 9.263 8.555 2.306 0.2001 0.3502 -0.2432 +19033TIP3 H112491 9.279 8.640 2.346 0.3565 -0.0499 0.5622 +19033TIP3 H212492 9.170 8.538 2.320 -0.2182 1.1060 -1.8497 +19034TIP3 OH212493 7.593 2.032 23.005 -0.6415 0.0704 -0.3528 +19034TIP3 H112494 7.657 2.055 22.937 -1.0056 1.0219 -0.3825 +19034TIP3 H212495 7.509 2.031 22.959 -1.2434 3.0426 0.4856 +19035TIP3 OH212496 9.911 4.833 21.875 -0.1307 0.3271 0.5228 +19035TIP3 H112497 9.913 4.801 21.965 -0.6494 3.4783 1.7995 +19035TIP3 H212498 9.838 4.895 21.873 0.3655 0.9600 -1.8488 +19036TIP3 OH212499 1.758 2.001 21.438 -0.2698 -0.2087 -0.3580 +19036TIP3 H112500 1.731 1.920 21.481 -1.1579 -1.2323 -2.6620 +19036TIP3 H212501 1.845 2.020 21.475 -0.8497 -1.1043 1.6257 +19037TIP3 OH212502 9.128 5.847 3.661 -0.3722 -0.2489 0.0702 +19037TIP3 H112503 9.139 5.777 3.725 -0.0745 1.8242 2.4285 +19037TIP3 H212504 9.040 5.880 3.676 -0.9034 -0.7507 -1.7430 +19038TIP3 OH212505 8.493 6.473 21.033 0.0809 0.2436 -0.1721 +19038TIP3 H112506 8.497 6.529 21.110 2.8196 0.4856 -0.3696 +19038TIP3 H212507 8.507 6.532 20.959 1.8380 -0.4726 -0.4716 +19039TIP3 OH212508 2.431 9.922 3.336 0.2899 -0.1738 0.0603 +19039TIP3 H112509 2.423 9.888 3.426 1.9217 0.9931 0.6991 +19039TIP3 H212510 2.429 9.843 3.281 -2.2057 -0.8220 0.9421 +19040TIP3 OH212511 9.238 8.881 3.387 0.1402 -0.1202 -0.5906 +19040TIP3 H112512 9.263 8.799 3.429 0.3615 -0.8158 -2.0333 +19040TIP3 H212513 9.320 8.921 3.360 0.0350 0.6159 0.1165 +19041TIP3 OH212514 1.894 0.780 3.037 -0.3245 0.2074 0.0739 +19041TIP3 H112515 1.836 0.740 2.974 0.5482 -1.8053 0.4604 +19041TIP3 H212516 1.847 0.774 3.121 -0.1929 -0.0326 0.1322 +19042TIP3 OH212517 10.664 10.086 22.064 -0.0072 0.1400 -0.2408 +19042TIP3 H112518 10.615 10.022 22.115 -0.5325 -0.8666 -1.9231 +19042TIP3 H212519 10.739 10.109 22.119 -0.4390 -1.0248 0.8769 +19043TIP3 OH212520 4.429 9.395 22.446 0.0968 0.2816 -0.7817 +19043TIP3 H112521 4.363 9.431 22.506 0.2327 0.2159 -0.5954 +19043TIP3 H212522 4.512 9.431 22.478 0.5016 -1.7177 0.5865 +19044TIP3 OH212523 4.231 1.006 1.303 -0.1974 -0.3358 0.5192 +19044TIP3 H112524 4.218 1.096 1.273 -0.1196 -0.2560 0.7201 +19044TIP3 H212525 4.216 1.010 1.397 -2.3614 -0.9669 0.2362 +19045TIP3 OH212526 9.655 3.016 21.660 -0.4571 0.2472 0.5652 +19045TIP3 H112527 9.626 2.943 21.605 -0.1914 0.3612 0.2691 +19045TIP3 H212528 9.575 3.049 21.700 -0.7675 0.6455 -0.3501 +19046TIP3 OH212529 6.618 2.266 22.101 -0.3117 0.2631 0.3798 +19046TIP3 H112530 6.680 2.336 22.121 -1.9860 1.2780 2.3806 +19046TIP3 H212531 6.655 2.188 22.143 1.0208 0.1229 -0.9561 +19047TIP3 OH212532 0.485 8.358 23.244 0.1515 -0.5688 -0.0156 +19047TIP3 H112533 0.416 8.354 23.310 0.1737 -1.7594 -0.0515 +19047TIP3 H212534 0.559 8.314 23.283 0.7962 0.3880 -0.1222 +19048TIP3 OH212535 11.589 3.587 0.364 0.0891 0.6363 0.7355 +19048TIP3 H112536 11.521 3.545 0.311 -0.4894 2.9221 -0.5045 +19048TIP3 H212537 11.567 3.566 0.454 -0.2001 -1.5503 0.2025 +19049TIP3 OH212538 1.278 6.596 1.385 0.4612 0.7195 -0.0667 +19049TIP3 H112539 1.356 6.615 1.333 -0.2581 1.8640 -0.7749 +19049TIP3 H212540 1.304 6.615 1.475 1.1699 0.5302 -0.2263 +19050TIP3 OH212541 6.194 10.348 0.256 0.6098 -0.5439 -0.1411 +19050TIP3 H112542 6.230 10.343 0.344 -0.0894 2.6575 0.4357 +19050TIP3 H212543 6.271 10.350 0.198 1.1859 0.4139 0.6372 +19051TIP3 OH212544 1.556 0.227 0.910 0.1842 -0.2159 0.3529 +19051TIP3 H112545 1.589 0.315 0.892 0.6831 -0.5076 -0.2110 +19051TIP3 H212546 1.619 0.169 0.867 0.1969 -0.8688 1.2402 +19052TIP3 OH212547 5.023 7.968 16.527 -0.0387 -0.1140 0.0127 +19052TIP3 H112548 5.078 7.919 16.466 -0.0320 -0.4126 0.2556 +19052TIP3 H212549 5.082 8.029 16.570 0.3930 -1.4041 1.2980 +19053TIP3 OH212550 11.370 6.472 0.546 -0.5838 0.1909 -0.0514 +19053TIP3 H112551 11.438 6.445 0.606 -0.6062 -2.0899 -0.9395 +19053TIP3 H212552 11.308 6.398 0.545 -1.3876 0.8293 -1.6281 +19054TIP3 OH212553 1.051 4.254 21.280 -0.3352 -0.1031 -0.1615 +19054TIP3 H112554 1.110 4.295 21.217 1.1885 -0.0737 1.2258 +19054TIP3 H212555 0.976 4.224 21.227 1.1465 -0.6392 -2.0585 +19055TIP3 OH212556 1.166 10.078 1.590 0.0586 0.7976 0.4196 +19055TIP3 H112557 1.219 10.011 1.548 -1.4083 -1.4364 1.8363 +19055TIP3 H212558 1.228 10.144 1.620 1.7952 -0.7509 0.3823 +19056TIP3 OH212559 9.684 7.310 22.872 -0.2354 -0.6611 0.3821 +19056TIP3 H112560 9.740 7.365 22.926 1.3450 -0.2035 -1.6105 +19056TIP3 H212561 9.630 7.262 22.935 -0.6502 2.0260 2.2456 +19057TIP3 OH212562 0.091 9.567 20.756 0.1723 -0.3846 0.2127 +19057TIP3 H112563 0.006 9.597 20.787 0.1818 -0.0921 -0.0468 +19057TIP3 H212564 0.153 9.635 20.784 0.5160 -1.2084 1.5227 +19058TIP3 OH212565 8.191 6.859 22.292 -0.2191 0.1104 0.2594 +19058TIP3 H112566 8.186 6.936 22.349 -1.4080 -0.2970 0.7237 +19058TIP3 H212567 8.100 6.836 22.274 0.1012 0.2482 -1.8625 +19059TIP3 OH212568 3.265 5.818 21.498 0.1972 0.2851 -0.4332 +19059TIP3 H112569 3.274 5.829 21.592 -0.7934 0.7969 -0.3943 +19059TIP3 H212570 3.242 5.905 21.465 2.2430 0.5240 -1.3797 +19060TIP3 OH212571 3.146 5.515 19.366 -0.4723 -0.3925 0.1509 +19060TIP3 H112572 3.217 5.482 19.312 -0.3596 -1.6370 1.0050 +19060TIP3 H212573 3.074 5.531 19.305 -0.8776 -3.2253 -0.2510 +19061TIP3 OH212574 4.169 8.784 15.955 0.1599 0.3793 -0.9399 +19061TIP3 H112575 4.165 8.745 15.867 1.4950 -0.2726 -0.7489 +19061TIP3 H212576 4.174 8.708 16.014 0.1409 0.8201 -0.3726 +19062TIP3 OH212577 11.075 11.264 0.610 0.3044 -0.5031 0.3006 +19062TIP3 H112578 11.064 11.308 0.526 1.6051 0.2069 0.4724 +19062TIP3 H212579 11.115 11.180 0.588 -0.7436 -0.9631 0.1022 +19063TIP3 OH212580 11.626 2.852 2.871 -0.3242 0.0891 -0.2498 +19063TIP3 H112581 11.565 2.908 2.919 0.8227 0.5126 0.7683 +19063TIP3 H212582 11.624 2.885 2.782 -0.2876 1.2455 0.1611 +19064TIP3 OH212583 11.109 3.970 20.262 0.2366 0.2548 0.2755 +19064TIP3 H112584 11.069 3.982 20.176 -0.2525 3.3360 0.8047 +19064TIP3 H212585 11.040 3.933 20.316 0.9023 -2.9122 -0.8078 +19065TIP3 OH212586 1.774 10.174 13.353 0.3592 0.2527 0.4891 +19065TIP3 H112587 1.796 10.264 13.328 0.6622 -0.1418 -0.7290 +19065TIP3 H212588 1.683 10.163 13.325 0.8174 -0.3118 -0.8501 +19066TIP3 OH212589 10.834 5.489 21.274 -0.1475 0.1593 -0.5431 +19066TIP3 H112590 10.834 5.413 21.216 1.2069 -0.5231 0.3014 +19066TIP3 H212591 10.856 5.453 21.360 -2.2888 1.1177 0.4721 +19067TIP3 OH212592 2.124 10.856 9.248 0.1489 0.3129 0.7027 +19067TIP3 H112593 2.107 10.783 9.308 0.3733 -1.1917 -0.9793 +19067TIP3 H212594 2.040 10.901 9.242 -1.0615 -1.9328 -0.8824 +19068TIP3 OH212595 4.472 0.600 22.034 0.3516 0.4746 0.2363 +19068TIP3 H112596 4.522 0.528 21.996 -0.6015 0.3303 -0.7929 +19068TIP3 H212597 4.525 0.678 22.018 0.3376 0.3024 -0.7203 +19069TIP3 OH212598 9.213 6.314 3.469 -0.0618 0.2444 0.8182 +19069TIP3 H112599 9.178 6.262 3.396 0.6176 -0.9726 1.3315 +19069TIP3 H212600 9.239 6.249 3.534 -0.9014 1.3212 2.2696 +19070TIP3 OH212601 8.844 5.089 22.991 -0.6205 -0.0440 0.0449 +19070TIP3 H112602 8.782 5.105 22.920 -1.0905 1.8019 0.8101 +19070TIP3 H212603 8.920 5.142 22.968 -0.8038 0.6280 0.9341 +19071TIP3 OH212604 11.463 5.569 1.998 0.2078 -0.1163 -0.0293 +19071TIP3 H112605 11.458 5.532 2.086 2.4859 -1.2035 -0.2657 +19071TIP3 H212606 11.428 5.657 2.006 -3.0401 -1.3847 1.1227 +19072TIP3 OH212607 10.408 7.213 21.136 0.0352 0.1916 0.3047 +19072TIP3 H112608 10.480 7.212 21.073 0.0877 0.5746 0.3540 +19072TIP3 H212609 10.389 7.121 21.152 -0.1121 0.0866 -0.4209 +19073TIP3 OH212610 5.080 1.197 21.071 0.4721 0.4012 0.2428 +19073TIP3 H112611 5.148 1.244 21.119 0.7112 1.8651 -1.4295 +19073TIP3 H212612 5.021 1.266 21.040 -1.0975 -0.7238 0.5600 +19074TIP3 OH212613 4.696 3.753 8.935 -0.1915 -0.6150 -0.0659 +19074TIP3 H112614 4.710 3.769 8.842 0.5675 -1.5847 -0.1379 +19074TIP3 H212615 4.601 3.754 8.946 -0.3344 -1.4153 -1.0335 +19075TIP3 OH212616 9.391 6.735 20.659 -0.1424 0.2722 0.2081 +19075TIP3 H112617 9.368 6.822 20.692 1.3945 0.8451 -0.1553 +19075TIP3 H212618 9.310 6.685 20.664 -0.9707 1.6286 0.7423 +19076TIP3 OH212619 9.777 5.357 22.522 0.5076 0.0453 0.1270 +19076TIP3 H112620 9.831 5.414 22.577 0.9543 0.8489 -1.1240 +19076TIP3 H212621 9.809 5.370 22.433 -0.1386 -1.3166 -0.3423 +19077TIP3 OH212622 0.912 9.248 22.452 -0.4852 -0.5576 -0.6991 +19077TIP3 H112623 0.866 9.317 22.501 0.7350 0.0554 -0.3915 +19077TIP3 H212624 0.932 9.287 22.368 1.9872 0.2248 0.1741 +19078TIP3 OH212625 7.547 2.359 22.960 0.1646 -0.1596 0.3909 +19078TIP3 H112626 7.501 2.420 22.902 -0.0070 -0.1567 0.5275 +19078TIP3 H212627 7.585 2.294 22.901 0.2758 0.0316 0.2493 +19079TIP3 OH212628 9.741 8.736 23.226 0.1505 0.9383 -0.2001 +19079TIP3 H112629 9.720 8.656 23.274 0.8857 0.8058 -0.0901 +19079TIP3 H212630 9.837 8.738 23.224 0.1384 1.7850 -0.2503 +19080TIP3 OH212631 7.969 2.934 23.032 0.4572 0.2453 -0.5384 +19080TIP3 H112632 7.953 2.926 22.937 -0.9207 -1.7046 -0.2032 +19080TIP3 H212633 7.883 2.954 23.069 0.8204 0.1387 0.3879 +19081TIP3 OH212634 1.137 7.983 12.118 0.2477 -0.4991 0.6040 +19081TIP3 H112635 1.073 8.053 12.132 1.6033 1.3980 -1.8981 +19081TIP3 H212636 1.153 7.983 12.024 1.2939 -3.3715 0.6715 +19082TIP3 OH212637 5.171 8.191 14.785 0.2210 -0.0954 0.2631 +19082TIP3 H112638 5.177 8.251 14.860 1.5798 0.3975 -0.1963 +19082TIP3 H212639 5.253 8.141 14.789 -0.6349 -1.5411 0.2992 +19083TIP3 OH212640 6.038 8.291 21.989 -0.1456 0.3959 0.5961 +19083TIP3 H112641 6.130 8.311 21.972 -0.5767 1.0878 -1.0640 +19083TIP3 H212642 5.997 8.294 21.903 -1.6148 -0.5343 1.2363 +19084TIP3 OH212643 3.505 9.393 22.192 0.3779 0.1528 0.1384 +19084TIP3 H112644 3.552 9.387 22.109 0.6986 -0.5291 0.3643 +19084TIP3 H212645 3.429 9.337 22.180 0.4636 -0.0033 0.3348 +19085TIP3 OH212646 2.061 9.086 22.104 0.0059 0.8261 0.4644 +19085TIP3 H112647 2.068 9.012 22.044 0.8732 -0.1223 1.6768 +19085TIP3 H212648 2.007 9.150 22.058 0.0535 -0.1578 -1.0138 +19086TIP3 OH212649 2.940 4.711 20.137 0.0372 0.3441 -1.0377 +19086TIP3 H112650 3.004 4.685 20.204 -1.2689 0.6481 0.3931 +19086TIP3 H212651 2.934 4.635 20.079 0.4526 -0.3268 -0.2233 +19087TIP3 OH212652 10.426 5.340 3.323 0.2557 0.8543 -0.4569 +19087TIP3 H112653 10.506 5.389 3.302 -0.2911 1.3983 -1.3809 +19087TIP3 H212654 10.387 5.389 3.395 0.8571 0.4504 0.1621 +19088TIP3 OH212655 7.874 3.923 21.666 0.0888 -0.0809 0.0583 +19088TIP3 H112656 7.791 3.968 21.676 0.0412 -0.0971 -0.2536 +19088TIP3 H212657 7.934 3.989 21.633 1.1527 0.9092 3.5634 +19089TIP3 OH212658 4.116 10.490 8.086 -0.5239 0.8371 -0.7296 +19089TIP3 H112659 4.067 10.571 8.102 -0.6781 1.1982 -2.7884 +19089TIP3 H212660 4.048 10.423 8.076 -0.4291 0.6206 -0.0139 +19090TIP3 OH212661 6.075 3.705 23.285 0.7567 -0.4424 -0.1980 +19090TIP3 H112662 6.151 3.760 23.305 1.0498 -0.6741 -0.6737 +19090TIP3 H212663 6.042 3.678 23.371 0.8081 0.1956 0.0311 +19091TIP3 OH212664 3.749 5.920 8.987 -0.0273 0.1003 -0.3135 +19091TIP3 H112665 3.690 5.990 8.958 -2.2208 -1.1716 0.7492 +19091TIP3 H212666 3.749 5.928 9.083 1.6949 0.1295 -0.2859 +19092TIP3 OH212667 8.560 8.268 1.453 1.2153 -0.4870 0.7630 +19092TIP3 H112668 8.593 8.350 1.490 0.0823 1.1589 -1.5695 +19092TIP3 H212669 8.625 8.243 1.388 0.8442 -0.5918 0.4252 +19093TIP3 OH212670 8.750 8.342 20.267 -0.4026 -0.4317 -0.0383 +19093TIP3 H112671 8.771 8.428 20.232 -1.4515 -0.2020 -0.1363 +19093TIP3 H212672 8.705 8.359 20.349 0.0669 -0.9124 0.3283 +19094TIP3 OH212673 9.374 8.756 1.457 0.3662 0.2823 0.1470 +19094TIP3 H112674 9.354 8.737 1.549 0.7616 1.3232 0.4598 +19094TIP3 H212675 9.450 8.814 1.461 -0.1816 1.0937 -0.7924 +19095TIP3 OH212676 3.146 3.461 18.878 -0.0877 0.0405 0.4796 +19095TIP3 H112677 3.082 3.391 18.890 -0.5234 0.4524 0.5638 +19095TIP3 H212678 3.231 3.417 18.887 -0.3312 -0.6916 -0.6320 +19096TIP3 OH212679 7.423 4.020 4.066 -0.3908 -0.0754 0.0418 +19096TIP3 H112680 7.328 4.017 4.076 -0.7485 -1.0604 -2.6030 +19096TIP3 H212681 7.452 3.932 4.093 -0.1999 0.2649 0.9641 +19097TIP3 OH212682 1.958 2.989 9.641 0.5333 0.1688 -0.5482 +19097TIP3 H112683 1.939 3.078 9.614 0.0688 -0.1032 -1.1503 +19097TIP3 H212684 2.054 2.982 9.633 0.6753 0.8837 0.4052 +19098TIP3 OH212685 8.391 7.983 22.712 -0.3856 -0.0295 0.2927 +19098TIP3 H112686 8.391 7.929 22.791 -1.7976 -1.0204 -0.3409 +19098TIP3 H212687 8.300 7.983 22.682 0.4141 -1.4248 -2.4812 +19099TIP3 OH212688 3.119 1.124 19.600 -0.0123 -0.1350 -0.0611 +19099TIP3 H112689 3.196 1.068 19.599 0.2162 0.1770 -0.9126 +19099TIP3 H212690 3.081 1.111 19.687 0.6120 -0.8111 0.1205 +19100TIP3 OH212691 10.444 5.740 1.916 0.5300 0.3037 0.6027 +19100TIP3 H112692 10.538 5.733 1.896 0.8106 1.7557 1.2726 +19100TIP3 H212693 10.419 5.827 1.885 -0.4500 0.1805 1.0073 +19101TIP3 OH212694 7.251 4.947 20.214 -0.2346 -0.2859 0.3488 +19101TIP3 H112695 7.322 4.917 20.272 -1.7564 -1.7919 1.5496 +19101TIP3 H212696 7.195 4.999 20.271 0.1171 1.3354 -0.7185 +19102TIP3 OH212697 7.916 7.189 22.378 0.1839 0.9031 0.0726 +19102TIP3 H112698 7.987 7.150 22.428 -0.1813 3.1246 2.5743 +19102TIP3 H212699 7.844 7.126 22.384 1.1816 -0.3376 -0.5511 +19103TIP3 OH212700 3.856 6.053 22.121 0.3599 0.0652 0.1403 +19103TIP3 H112701 3.858 6.107 22.042 -1.0249 1.7093 1.1587 +19103TIP3 H212702 3.768 6.064 22.155 0.7367 -1.1303 1.5862 +19104TIP3 OH212703 10.632 4.633 0.239 0.1403 0.4553 -0.4287 +19104TIP3 H112704 10.661 4.681 0.317 -0.1240 0.5184 -0.3670 +19104TIP3 H212705 10.551 4.677 0.213 -0.5534 -0.4772 0.1125 +19105TIP3 OH212706 9.654 9.345 12.181 0.7667 0.1137 -0.2811 +19105TIP3 H112707 9.631 9.389 12.099 3.3269 -0.1884 -1.2513 +19105TIP3 H212708 9.727 9.396 12.216 -0.0614 0.0376 1.6877 +19106TIP3 OH212709 10.047 6.465 2.028 -0.5072 0.6817 -0.1023 +19106TIP3 H112710 9.984 6.518 1.980 -1.3616 -0.9688 -0.8660 +19106TIP3 H212711 10.065 6.515 2.108 -1.4937 1.9560 -0.6491 +19107TIP3 OH212712 8.438 2.309 23.299 0.0028 -0.3266 0.0056 +19107TIP3 H112713 8.468 2.331 23.211 1.1396 -0.0856 0.4456 +19107TIP3 H212714 8.473 2.378 23.355 0.5192 -1.2654 0.8692 +19108TIP3 OH212715 6.834 11.056 21.032 0.3054 -0.0137 -0.0218 +19108TIP3 H112716 6.889 10.978 21.026 -0.5901 -0.6986 0.4724 +19108TIP3 H212717 6.834 11.079 21.125 1.9965 1.6542 -0.3774 +19109TIP3 OH212718 8.273 1.046 11.868 0.7027 -0.5083 0.0738 +19109TIP3 H112719 8.265 0.987 11.793 1.6832 -2.9698 1.7540 +19109TIP3 H212720 8.216 1.007 11.935 1.8129 0.1228 1.4378 +19110TIP3 OH212721 9.467 11.260 20.553 0.2141 -0.0782 -0.0364 +19110TIP3 H112722 9.524 11.190 20.522 -0.9012 -0.7001 -0.7849 +19110TIP3 H212723 9.526 11.326 20.588 1.3982 -0.5642 -1.0362 +19111TIP3 OH212724 9.934 6.037 3.283 -0.5966 0.3495 -0.3778 +19111TIP3 H112725 9.918 5.948 3.314 0.7579 0.5089 0.9178 +19111TIP3 H212726 9.872 6.091 3.333 -0.6449 0.2538 -0.3336 +19112TIP3 OH212727 9.369 1.677 2.741 -0.3648 -0.5963 -0.5584 +19112TIP3 H112728 9.281 1.689 2.777 -0.7522 -3.7899 -0.2052 +19112TIP3 H212729 9.427 1.686 2.817 -0.6328 -1.2447 -0.2743 +19113TIP3 OH212730 4.540 0.687 15.592 0.2846 -0.2721 -0.0405 +19113TIP3 H112731 4.510 0.601 15.563 -1.6461 0.1158 0.5930 +19113TIP3 H212732 4.533 0.742 15.515 1.2148 -0.6046 -0.3676 +19114TIP3 OH212733 6.354 5.193 3.864 -0.2222 -0.3083 0.1938 +19114TIP3 H112734 6.371 5.246 3.942 1.2083 -1.1914 0.5084 +19114TIP3 H212735 6.259 5.197 3.853 -0.4028 0.1988 1.7188 +19115TIP3 OH212736 1.862 6.205 19.776 0.4561 0.1416 -0.4318 +19115TIP3 H112737 1.920 6.175 19.846 1.1051 1.4431 -0.3803 +19115TIP3 H212738 1.921 6.246 19.712 -0.4304 1.9094 -0.1608 +19116TIP3 OH212739 5.077 10.612 22.333 0.1530 -0.0372 -0.0285 +19116TIP3 H112740 5.136 10.556 22.282 1.5259 1.3017 0.0078 +19116TIP3 H212741 5.099 10.592 22.424 -0.0609 -0.1580 -0.0036 +19117TIP3 OH212742 10.239 10.551 20.891 0.4121 0.3945 -0.0549 +19117TIP3 H112743 10.229 10.575 20.983 -2.7212 1.0454 -0.4735 +19117TIP3 H212744 10.283 10.626 20.851 2.0634 -0.0106 0.8715 +19118TIP3 OH212745 1.274 7.847 10.394 -0.3946 -0.1951 -0.3980 +19118TIP3 H112746 1.298 7.901 10.470 1.1071 -2.5929 0.9562 +19118TIP3 H212747 1.347 7.859 10.333 -2.4219 3.1698 -2.4808 +19119TIP3 OH212748 4.572 5.764 23.162 -0.2001 -0.3047 0.1723 +19119TIP3 H112749 4.600 5.813 23.084 0.1869 0.1798 0.6109 +19119TIP3 H212750 4.638 5.783 23.228 -0.4777 -0.7867 0.5993 +19120TIP3 OH212751 4.644 10.577 1.051 0.3705 0.1841 -0.1225 +19120TIP3 H112752 4.661 10.511 0.984 -0.6276 -0.3708 0.1572 +19120TIP3 H212753 4.724 10.579 1.103 1.7857 1.6928 -2.1747 +19121TIP3 OH212754 11.055 9.867 20.536 -0.4883 0.9930 -0.3080 +19121TIP3 H112755 11.057 9.774 20.513 -0.5837 1.6902 -3.6646 +19121TIP3 H212756 10.970 9.880 20.577 -0.7916 -0.2752 -0.4837 +19122TIP3 OH212757 4.144 11.299 2.825 0.3213 -0.3058 0.4963 +19122TIP3 H112758 4.053 11.289 2.796 -0.4272 1.6020 1.9854 +19122TIP3 H212759 4.187 11.344 2.753 0.1118 -1.2456 -0.2342 +19123TIP3 OH212760 1.622 10.327 8.961 -0.0494 -0.2137 0.4065 +19123TIP3 H112761 1.627 10.363 8.873 0.4367 0.2629 0.6225 +19123TIP3 H212762 1.530 10.337 8.986 -0.2896 -0.7714 -0.2072 +19124TIP3 OH212763 6.402 10.221 2.807 0.2471 0.0220 -0.1056 +19124TIP3 H112764 6.389 10.137 2.762 -0.5309 -0.5362 1.1173 +19124TIP3 H212765 6.353 10.284 2.754 0.4417 -0.3761 -0.7700 +19125TIP3 OH212766 7.552 1.820 15.253 -0.1248 -0.1617 0.2499 +19125TIP3 H112767 7.490 1.864 15.194 -1.1980 -0.4429 1.1196 +19125TIP3 H212768 7.545 1.727 15.230 0.9392 -0.0673 -0.5035 +19126TIP3 OH212769 1.531 8.796 19.868 -0.7078 -0.1931 0.4987 +19126TIP3 H112770 1.616 8.840 19.878 -0.7209 0.1219 -0.6453 +19126TIP3 H212771 1.502 8.820 19.780 -2.3181 0.2964 1.1164 +19127TIP3 OH212772 7.025 7.711 1.920 -0.3446 -0.1917 0.4599 +19127TIP3 H112773 6.940 7.679 1.889 0.5834 -2.0184 -0.3539 +19127TIP3 H212774 7.057 7.641 1.978 0.9659 0.0626 0.0720 +19128TIP3 OH212775 10.231 6.142 1.330 -0.5018 0.2792 0.3989 +19128TIP3 H112776 10.194 6.207 1.390 1.1783 -0.7189 2.6499 +19128TIP3 H212777 10.239 6.063 1.382 3.6516 0.1127 -0.1945 +19129TIP3 OH212778 9.896 2.506 13.176 -0.4417 0.0540 -0.1726 +19129TIP3 H112779 9.862 2.464 13.256 3.4548 -0.7889 1.2679 +19129TIP3 H212780 9.945 2.437 13.132 -1.0830 0.9741 -2.4858 +19130TIP3 OH212781 9.952 9.809 13.433 0.1750 -0.2436 0.1981 +19130TIP3 H112782 9.962 9.882 13.494 -1.7086 -1.2686 1.8545 +19130TIP3 H212783 10.038 9.800 13.391 0.7330 2.2471 0.6507 +19131TIP3 OH212784 11.626 11.547 21.183 -0.0907 -0.1039 -0.3196 +19131TIP3 H112785 11.720 11.551 21.200 -0.0698 -1.3864 -0.0319 +19131TIP3 H212786 11.614 11.465 21.135 -1.3989 -1.4202 2.0870 +19132TIP3 OH212787 0.819 1.512 0.433 -0.0846 1.0430 0.6402 +19132TIP3 H112788 0.883 1.511 0.362 -0.1752 0.3098 0.5642 +19132TIP3 H212789 0.787 1.602 0.434 -1.1103 0.7507 -1.1918 +19133TIP3 OH212790 7.163 9.468 8.617 -0.5423 -0.8003 0.3810 +19133TIP3 H112791 7.193 9.559 8.625 -0.0269 -0.9015 -0.2919 +19133TIP3 H212792 7.078 9.467 8.661 0.1749 -0.3760 1.8305 +19134TIP3 OH212793 6.748 5.463 21.322 0.2890 -0.1051 0.1594 +19134TIP3 H112794 6.777 5.447 21.412 0.4759 0.6008 0.2263 +19134TIP3 H212795 6.659 5.429 21.319 0.2055 0.0639 0.6710 +19135TIP3 OH212796 9.617 7.331 3.085 -0.6854 -0.1439 0.5174 +19135TIP3 H112797 9.533 7.370 3.110 -0.8190 -1.6654 2.5974 +19135TIP3 H212798 9.594 7.264 3.021 -0.8882 0.3242 0.0896 +19136TIP3 OH212799 1.314 10.932 2.667 0.1914 0.0617 -0.4896 +19136TIP3 H112800 1.338 10.988 2.741 -1.1171 -1.3804 1.1257 +19136TIP3 H212801 1.240 10.975 2.626 -0.3308 -0.0687 0.2853 +19137TIP3 OH212802 4.793 3.175 21.526 -0.0246 0.2516 -0.0460 +19137TIP3 H112803 4.742 3.244 21.568 2.3210 0.7854 2.1966 +19137TIP3 H212804 4.778 3.098 21.581 0.4024 0.0243 -0.2447 +19138TIP3 OH212805 10.092 5.453 14.568 -0.1685 0.3121 -0.2405 +19138TIP3 H112806 10.025 5.406 14.618 -0.1266 -1.3597 -1.6630 +19138TIP3 H212807 10.174 5.411 14.593 0.0885 0.7997 -0.2548 +19139TIP3 OH212808 10.035 1.594 2.161 0.0307 -0.6541 -0.3948 +19139TIP3 H112809 10.120 1.612 2.121 0.2794 -0.3093 0.2649 +19139TIP3 H212810 10.020 1.669 2.219 0.3148 -1.7697 1.1676 +19140TIP3 OH212811 2.129 5.463 0.846 0.4310 -0.8378 -0.2496 +19140TIP3 H112812 2.121 5.497 0.935 -3.0077 0.9765 -1.0794 +19140TIP3 H212813 2.108 5.370 0.855 2.6508 -1.2827 1.0847 +19141TIP3 OH212814 11.448 0.379 12.091 -0.4749 -0.1037 -0.3596 +19141TIP3 H112815 11.519 0.392 12.153 -1.0131 -1.0327 0.4921 +19141TIP3 H212816 11.465 0.292 12.053 -1.2069 -0.3838 -0.0596 +19142TIP3 OH212817 5.824 9.523 11.992 0.0947 0.4932 0.1837 +19142TIP3 H112818 5.893 9.530 11.925 1.4153 0.5783 1.5039 +19142TIP3 H212819 5.751 9.574 11.956 1.6132 2.5812 -0.1652 +19143TIP3 OH212820 10.442 2.091 20.684 0.0544 0.9216 -0.5346 +19143TIP3 H112821 10.416 2.169 20.636 -0.4101 0.2946 -1.3433 +19143TIP3 H212822 10.384 2.022 20.651 0.7273 0.1447 -0.1562 +19144TIP3 OH212823 6.488 0.603 22.450 -0.9397 0.2679 0.3443 +19144TIP3 H112824 6.453 0.516 22.471 -0.6814 0.5384 2.0532 +19144TIP3 H212825 6.564 0.612 22.507 -1.4345 1.9345 0.7951 +19145TIP3 OH212826 7.021 9.726 21.763 0.0568 -0.2658 0.0811 +19145TIP3 H112827 6.935 9.690 21.784 -0.2670 0.0056 -0.7445 +19145TIP3 H212828 7.071 9.719 21.845 -0.7364 -0.4493 0.5582 +19146TIP3 OH212829 11.297 5.215 21.051 -0.5770 -0.0285 0.7413 +19146TIP3 H112830 11.306 5.284 20.984 2.2130 0.5672 1.5884 +19146TIP3 H212831 11.328 5.136 21.007 -0.7903 -0.0854 0.6933 +19147TIP3 OH212832 1.557 5.539 22.577 0.1273 -0.3078 -0.0128 +19147TIP3 H112833 1.641 5.543 22.532 0.8858 -1.1235 1.2565 +19147TIP3 H212834 1.561 5.609 22.643 -0.7485 0.5259 -0.8215 +19148TIP3 OH212835 11.657 11.252 12.204 0.1381 -0.4347 -0.5074 +19148TIP3 H112836 11.665 11.272 12.298 1.0562 0.8983 -0.8390 +19148TIP3 H212837 11.745 11.223 12.179 0.1683 0.1857 -1.1502 +19149TIP3 OH212838 3.992 0.990 22.045 -0.6246 -0.1583 -1.1058 +19149TIP3 H112839 3.978 0.922 22.111 1.6436 0.0635 -0.2894 +19149TIP3 H212840 4.004 0.941 21.963 0.1290 -0.7221 -0.6748 +19150TIP3 OH212841 9.993 4.471 15.035 0.7436 0.8481 0.2803 +19150TIP3 H112842 10.012 4.413 15.109 0.8995 1.8592 1.0689 +19150TIP3 H212843 9.913 4.435 14.996 -1.1947 1.9871 2.8576 +19151TIP3 OH212844 2.693 10.238 0.291 0.1992 -1.0697 0.5924 +19151TIP3 H112845 2.724 10.279 0.210 -2.3728 1.5964 0.7764 +19151TIP3 H212846 2.647 10.160 0.263 -1.7881 0.4972 -0.7861 +19152TIP3 OH212847 5.551 6.586 14.151 -0.3303 0.1335 0.2991 +19152TIP3 H112848 5.533 6.502 14.193 1.2746 -0.5956 -0.4014 +19152TIP3 H212849 5.597 6.637 14.218 -1.2429 0.4492 0.6995 +19153TIP3 OH212850 6.365 0.639 0.711 0.1103 0.3340 0.6105 +19153TIP3 H112851 6.311 0.622 0.789 -0.8245 0.3743 -0.0188 +19153TIP3 H212852 6.455 0.632 0.743 -0.1463 3.7070 2.5057 +19154TIP3 OH212853 2.168 0.396 0.446 -0.4091 -0.4463 0.3952 +19154TIP3 H112854 2.206 0.316 0.483 3.8112 0.5685 -1.1432 +19154TIP3 H212855 2.183 0.388 0.351 0.8903 2.3808 0.2548 +19155TIP3 OH212856 9.862 1.372 2.850 -0.3471 0.0224 0.5367 +19155TIP3 H112857 9.814 1.290 2.837 0.8026 -0.6983 0.6767 +19155TIP3 H212858 9.837 1.427 2.776 -1.1299 -0.4535 0.4408 +19156TIP3 OH212859 11.511 9.065 8.442 0.1847 0.1065 -0.1459 +19156TIP3 H112860 11.545 8.977 8.427 1.1096 0.3188 0.6092 +19156TIP3 H212861 11.573 9.105 8.502 -0.9977 0.7948 0.6556 +19157TIP3 OH212862 1.258 1.434 0.312 -0.3908 -0.3362 0.1861 +19157TIP3 H112863 1.273 1.389 0.229 -2.6258 0.2826 -0.6274 +19157TIP3 H212864 1.340 1.482 0.328 -0.3859 0.7419 -2.4818 +19158TIP3 OH212865 9.730 9.762 8.640 -0.2795 -0.0028 -0.2944 +19158TIP3 H112866 9.685 9.810 8.571 0.6637 -0.3999 -1.2175 +19158TIP3 H212867 9.709 9.810 8.720 -2.0545 -0.0087 -0.7284 +19159TIP3 OH212868 2.558 9.083 22.838 -0.0554 -0.9442 -0.5283 +19159TIP3 H112869 2.601 9.149 22.783 0.9999 0.8765 2.2815 +19159TIP3 H212870 2.554 9.005 22.783 2.4808 0.2250 -2.5862 +19160TIP3 OH212871 0.751 10.815 12.166 0.4527 0.4349 0.9212 +19160TIP3 H112872 0.769 10.851 12.079 -0.3340 -0.9932 0.1214 +19160TIP3 H212873 0.700 10.883 12.210 0.2576 0.8997 0.0080 +19161TIP3 OH212874 4.777 5.749 3.156 -0.2992 0.1702 0.1976 +19161TIP3 H112875 4.733 5.700 3.086 -3.3438 2.1666 0.4890 +19161TIP3 H212876 4.790 5.836 3.118 2.0296 0.1130 0.7366 +19162TIP3 OH212877 8.062 2.196 2.445 -0.9899 0.3564 0.1692 +19162TIP3 H112878 8.051 2.196 2.540 1.4259 0.8365 0.5019 +19162TIP3 H212879 8.133 2.259 2.429 0.8505 -2.0136 -1.6547 +19163TIP3 OH212880 8.622 3.993 2.447 -0.6674 0.2265 -0.1130 +19163TIP3 H112881 8.558 3.926 2.420 0.4792 -0.3986 -1.4257 +19163TIP3 H212882 8.628 3.984 2.542 -2.0376 -0.1458 -0.0416 +19164TIP3 OH212883 8.978 3.566 22.814 0.6336 -0.1052 0.5079 +19164TIP3 H112884 9.031 3.624 22.869 1.6209 1.4000 -1.8520 +19164TIP3 H212885 9.020 3.570 22.728 -2.3993 -0.0613 -1.1054 +19165TIP3 OH212886 3.287 6.245 4.249 -0.1761 0.1227 -0.8801 +19165TIP3 H112887 3.228 6.320 4.243 -1.2494 -0.3790 2.0033 +19165TIP3 H212888 3.232 6.169 4.227 0.3027 -0.0662 -1.4689 +19166TIP3 OH212889 2.074 4.837 21.853 0.0637 -0.1120 -0.3268 +19166TIP3 H112890 2.065 4.825 21.758 -1.0845 0.0500 -0.2635 +19166TIP3 H212891 2.127 4.915 21.863 -0.8224 0.5884 -0.8725 +19167TIP3 OH212892 9.521 3.682 21.909 0.2265 0.1754 -0.2045 +19167TIP3 H112893 9.444 3.654 21.859 1.5415 -0.0314 -2.2182 +19167TIP3 H212894 9.498 3.664 22.001 -3.2483 2.8046 -0.3543 +19168TIP3 OH212895 10.985 0.270 1.265 0.5641 0.2112 0.0028 +19168TIP3 H112896 11.024 0.183 1.269 -0.3182 -0.1731 0.8353 +19168TIP3 H212897 10.934 0.277 1.346 -1.2478 0.5971 -1.1171 +19169TIP3 OH212898 5.808 0.551 19.967 0.1335 0.5557 -0.2145 +19169TIP3 H112899 5.898 0.568 19.993 -0.0754 0.2411 0.7636 +19169TIP3 H212900 5.779 0.480 20.025 -0.9064 1.0095 -0.1549 +19170TIP3 OH212901 8.615 0.347 2.693 -0.6998 0.3026 -0.6466 +19170TIP3 H112902 8.559 0.402 2.639 -0.8524 0.9975 0.1914 +19170TIP3 H212903 8.554 0.289 2.739 -0.4537 -1.7342 -2.7155 +19171TIP3 OH212904 7.637 5.756 23.127 0.1008 -0.0437 -0.6511 +19171TIP3 H112905 7.652 5.670 23.088 1.1432 -0.3224 0.2960 +19171TIP3 H212906 7.624 5.738 23.220 0.8198 0.8481 -0.3591 +19172TIP3 OH212907 0.716 10.315 2.993 -0.4337 -0.3097 0.1385 +19172TIP3 H112908 0.779 10.250 2.960 -0.6651 -1.0137 1.0539 +19172TIP3 H212909 0.645 10.263 3.029 -1.9982 0.4636 -1.6276 +19173TIP3 OH212910 1.748 6.510 19.688 -0.2732 -0.1814 -0.7207 +19173TIP3 H112911 1.721 6.554 19.769 1.7762 0.5278 -0.3645 +19173TIP3 H212912 1.669 6.465 19.658 -1.0868 -0.5831 1.7390 +19174TIP3 OH212913 10.674 9.407 8.752 0.0474 0.5527 -0.0299 +19174TIP3 H112914 10.739 9.337 8.749 -0.5643 -0.0140 -0.4012 +19174TIP3 H212915 10.721 9.485 8.724 0.4223 0.0295 -0.8935 +19175TIP3 OH212916 3.841 7.224 11.847 0.2883 0.4582 -0.1301 +19175TIP3 H112917 3.839 7.319 11.835 0.1771 0.2209 -2.5856 +19175TIP3 H212918 3.819 7.210 11.939 2.1412 2.8716 0.7503 +19176TIP3 OH212919 7.003 10.425 2.439 -0.8222 -0.2727 -0.4148 +19176TIP3 H112920 7.035 10.466 2.359 0.5203 0.2637 0.3669 +19176TIP3 H212921 6.928 10.373 2.411 -0.6690 0.2785 -1.9338 +19177TIP3 OH212922 5.549 5.562 3.175 0.0545 0.1321 -0.0378 +19177TIP3 H112923 5.526 5.654 3.186 2.4963 0.8010 0.1021 +19177TIP3 H212924 5.573 5.554 3.082 0.8027 -0.0975 0.1669 +19178TIP3 OH212925 5.431 10.948 23.438 -0.2290 -0.6458 0.5954 +19178TIP3 H112926 5.421 10.866 23.487 -0.4535 -1.1760 -0.2954 +19178TIP3 H212927 5.480 10.922 23.359 -2.5754 -0.4894 -1.0035 +19179TIP3 OH212928 5.302 10.280 2.679 -0.0405 0.0802 -0.5611 +19179TIP3 H112929 5.385 10.247 2.646 0.0172 -0.6689 0.2924 +19179TIP3 H212930 5.327 10.353 2.736 -0.1233 1.1925 -1.8858 +19180TIP3 OH212931 4.790 1.878 2.990 -0.3100 0.4464 -0.7580 +19180TIP3 H112932 4.765 1.962 2.950 1.0192 1.3293 0.2211 +19180TIP3 H212933 4.885 1.883 3.000 -0.3874 -0.5635 0.7118 +19181TIP3 OH212934 0.984 9.132 21.391 0.8700 0.2813 -0.6636 +19181TIP3 H112935 0.901 9.174 21.367 -0.4479 0.0200 2.8862 +19181TIP3 H212936 1.034 9.201 21.434 2.0337 0.1028 -1.6702 +19182TIP3 OH212937 10.799 1.262 3.563 -0.3009 0.5181 0.3688 +19182TIP3 H112938 10.851 1.266 3.482 1.0999 -2.0700 1.0265 +19182TIP3 H212939 10.849 1.315 3.625 -0.6530 1.3809 -0.0635 +19183TIP3 OH212940 10.373 10.763 21.009 -1.0216 0.0772 -0.3076 +19183TIP3 H112941 10.281 10.787 21.010 -1.0549 -0.0288 1.2067 +19183TIP3 H212942 10.414 10.825 21.069 0.1590 1.0490 -2.0305 +19184TIP3 OH212943 0.086 6.318 0.672 0.6865 0.1485 0.2156 +19184TIP3 H112944 0.099 6.235 0.717 1.2621 0.9223 1.5258 +19184TIP3 H212945 0.138 6.311 0.592 -0.0594 -1.1104 -0.1862 +19185TIP3 OH212946 9.154 4.055 14.276 -0.0914 -0.2722 0.2483 +19185TIP3 H112947 9.155 3.971 14.323 1.1559 -0.6568 -0.4149 +19185TIP3 H212948 9.220 4.044 14.207 0.6568 1.5109 0.6292 +19186TIP3 OH212949 7.599 4.503 14.562 -0.0648 -1.0885 -0.2813 +19186TIP3 H112950 7.579 4.412 14.585 1.9846 -1.2578 1.0795 +19186TIP3 H212951 7.681 4.497 14.512 1.5022 0.1277 1.9609 +19187TIP3 OH212952 6.678 10.384 3.134 -0.1537 0.1493 -0.2367 +19187TIP3 H112953 6.729 10.393 3.214 -2.4065 1.3438 1.1849 +19187TIP3 H212954 6.737 10.411 3.064 1.7997 -0.6692 1.0255 +19188TIP3 OH212955 10.696 0.947 22.404 0.2831 -0.0782 -0.1625 +19188TIP3 H112956 10.783 0.918 22.432 0.4498 -0.0647 -0.6444 +19188TIP3 H212957 10.690 1.037 22.435 0.0938 -0.3546 0.6240 +19189TIP3 OH212958 1.479 7.356 20.049 -0.0957 0.3643 0.0112 +19189TIP3 H112959 1.504 7.275 20.094 0.7382 0.2406 -0.6563 +19189TIP3 H212960 1.526 7.425 20.097 -0.7853 0.4622 0.5637 +19190TIP3 OH212961 10.903 7.706 2.225 0.6848 -0.2948 0.0731 +19190TIP3 H112962 10.982 7.687 2.174 0.7564 3.1278 -1.3561 +19190TIP3 H212963 10.927 7.783 2.277 -1.7202 0.9381 -0.5286 +19191TIP3 OH212964 2.002 10.823 11.165 0.2130 0.6241 -0.5617 +19191TIP3 H112965 2.090 10.808 11.199 -0.1864 -0.8828 -0.1444 +19191TIP3 H212966 1.944 10.777 11.226 -0.7533 0.3878 -1.6254 +19192TIP3 OH212967 1.185 6.766 0.345 -0.1603 -0.0419 0.4482 +19192TIP3 H112968 1.143 6.681 0.350 1.5631 -1.0199 -0.7440 +19192TIP3 H212969 1.254 6.755 0.279 1.1369 1.8205 1.4114 +19193TIP3 OH212970 6.701 11.547 23.466 0.4212 0.1353 -0.4773 +19193TIP3 H112971 6.737 11.547 23.554 -1.2039 0.4963 0.2140 +19193TIP3 H212972 6.731 11.465 23.428 0.4617 -0.4089 0.6951 +19194TIP3 OH212973 7.014 3.968 19.870 0.4350 -0.0723 0.1267 +19194TIP3 H112974 7.077 4.017 19.817 0.6231 -0.0422 0.3796 +19194TIP3 H212975 6.946 4.032 19.892 -0.7866 -0.5799 -1.8876 +19195TIP3 OH212976 4.951 3.892 19.771 -0.3664 0.0979 -0.7328 +19195TIP3 H112977 4.923 3.916 19.682 -1.1776 2.1689 0.0026 +19195TIP3 H212978 5.025 3.951 19.788 -0.3391 -0.1569 0.0258 +19196TIP3 OH212979 3.906 8.193 0.772 -0.0818 -0.3216 0.0055 +19196TIP3 H112980 3.988 8.221 0.733 -1.5231 0.2569 -2.8734 +19196TIP3 H212981 3.872 8.126 0.712 -2.7126 1.0127 -0.1575 +19197TIP3 OH212982 5.742 2.714 21.001 0.5585 0.5669 -0.3336 +19197TIP3 H112983 5.784 2.789 20.958 1.2050 0.8609 0.7502 +19197TIP3 H212984 5.779 2.714 21.089 -0.2550 -0.3869 0.0262 +19198TIP3 OH212985 2.411 10.172 10.241 -0.7540 -0.1524 -0.0752 +19198TIP3 H112986 2.484 10.146 10.296 0.4217 0.9049 -1.0804 +19198TIP3 H212987 2.438 10.255 10.202 -3.2340 1.2497 0.9328 +19199TIP3 OH212988 0.138 7.289 2.845 0.0969 0.6679 -0.6794 +19199TIP3 H112989 0.158 7.275 2.937 0.0846 0.7671 -0.6616 +19199TIP3 H212990 0.180 7.215 2.800 -0.3006 0.3624 -0.5511 +19200TIP3 OH212991 6.013 4.721 0.585 0.2758 -0.0618 -0.4154 +19200TIP3 H112992 5.943 4.658 0.566 -0.9728 1.4664 -1.0782 +19200TIP3 H212993 5.985 4.765 0.665 0.6530 0.3390 -0.4994 +19201TIP3 OH212994 0.770 1.361 9.663 -1.1098 -0.3002 -0.2014 +19201TIP3 H112995 0.797 1.419 9.735 -0.8667 -0.9240 0.2115 +19201TIP3 H212996 0.707 1.301 9.703 0.4277 -1.8678 -0.0391 +19202TIP3 OH212997 7.121 11.037 23.269 0.3844 0.3153 0.1048 +19202TIP3 H112998 7.145 10.995 23.187 0.3876 -0.4434 0.4878 +19202TIP3 H212999 7.065 11.110 23.243 -0.4077 -0.4840 -0.5255 +19203TIP3 OH213000 6.383 11.627 23.112 0.4670 0.0104 -0.8348 +19203TIP3 H113001 6.335 11.627 23.029 -2.1074 -3.1668 0.4242 +19203TIP3 H213002 6.462 11.576 23.093 -1.2891 -2.8816 -0.9342 +19204TIP3 OH213003 4.664 1.813 1.860 0.3071 0.4185 -0.5600 +19204TIP3 H113004 4.714 1.769 1.928 -1.8956 -1.3199 0.0351 +19204TIP3 H213005 4.729 1.863 1.810 2.3219 -0.3193 1.2170 +19205TIP3 OH213006 8.864 4.041 0.668 -0.3735 0.4490 -0.0290 +19205TIP3 H113007 8.878 4.013 0.758 -0.0539 1.8100 0.3580 +19205TIP3 H213008 8.792 4.104 0.673 -0.6304 0.2378 -0.7924 +19206TIP3 OH213009 4.322 10.570 2.459 0.6974 -0.2189 -0.0236 +19206TIP3 H113010 4.288 10.584 2.547 -0.3744 2.0193 -0.7152 +19206TIP3 H213011 4.397 10.629 2.452 0.9358 -0.5677 -0.5306 +19207TIP3 OH213012 7.075 4.718 1.961 -0.3495 -0.8266 0.1185 +19207TIP3 H113013 6.990 4.760 1.973 0.0870 -0.2910 1.6108 +19207TIP3 H213014 7.100 4.688 2.049 1.5859 0.2297 -0.0047 +19208TIP3 OH213015 9.505 0.892 19.475 0.2158 0.1014 0.3328 +19208TIP3 H113016 9.504 0.962 19.540 0.5595 0.9801 -0.5780 +19208TIP3 H213017 9.412 0.875 19.456 0.1063 1.6828 -0.8281 +19209TIP3 OH213018 0.373 0.801 20.675 -0.0221 -0.2240 -0.3915 +19209TIP3 H113019 0.331 0.774 20.594 -0.7195 -0.5854 0.0753 +19209TIP3 H213020 0.370 0.723 20.731 1.2236 -0.2443 -0.3135 +19210TIP3 OH213021 2.395 7.010 19.675 -0.0643 0.3763 -0.5186 +19210TIP3 H113022 2.459 7.047 19.615 2.3349 -1.2201 0.8666 +19210TIP3 H213023 2.394 7.070 19.750 0.3113 0.1017 -0.2857 +19211TIP3 OH213024 6.306 1.638 0.416 -0.0453 0.4157 0.0028 +19211TIP3 H113025 6.323 1.632 0.510 0.8157 -0.4261 -0.1875 +19211TIP3 H213026 6.387 1.676 0.380 0.2030 -0.5881 -0.5487 +19212TIP3 OH213027 5.062 8.430 2.778 0.5267 0.7170 -0.4002 +19212TIP3 H113028 5.053 8.446 2.685 0.7367 0.6847 -0.4272 +19212TIP3 H213029 4.975 8.447 2.815 -0.0712 -1.1085 -0.8578 +19213TIP3 OH213030 10.839 9.621 21.012 0.4663 -0.1606 0.4767 +19213TIP3 H113031 10.836 9.704 21.059 -0.2793 -0.0229 0.1981 +19213TIP3 H213032 10.883 9.560 21.072 -1.9232 -0.4558 2.0983 +19214TIP3 OH213033 10.087 6.199 0.946 -0.6710 -0.2237 -0.2324 +19214TIP3 H113034 10.109 6.192 0.853 -0.8518 -0.9361 -0.2213 +19214TIP3 H213035 10.118 6.286 0.971 0.2209 -0.3821 -0.7401 +19215TIP3 OH213036 3.231 8.090 3.640 0.9518 0.1190 0.3824 +19215TIP3 H113037 3.267 8.002 3.652 0.9475 -0.2189 -1.7570 +19215TIP3 H213038 3.275 8.123 3.562 0.5198 1.8031 0.8161 +19216TIP3 OH213039 6.484 3.067 0.134 0.2965 0.1639 -0.1182 +19216TIP3 H113040 6.537 3.040 0.209 0.0774 2.1184 0.8262 +19216TIP3 H213041 6.547 3.105 0.073 0.1486 1.6598 0.6085 +19217TIP3 OH213042 3.598 5.081 0.294 -0.6569 0.0790 0.2905 +19217TIP3 H113043 3.667 5.133 0.253 -0.5538 0.3002 0.7311 +19217TIP3 H213044 3.608 4.993 0.258 0.7794 -0.2511 1.4085 +19218TIP3 OH213045 4.530 10.478 20.979 -0.0759 -0.0645 0.0947 +19218TIP3 H113046 4.587 10.402 20.964 -0.2812 -0.1654 -0.1726 +19218TIP3 H213047 4.483 10.490 20.897 0.2384 0.5939 0.0036 +19219TIP3 OH213048 5.148 0.994 22.403 -0.3270 -0.2538 0.2103 +19219TIP3 H113049 5.085 0.948 22.347 0.1147 -0.5724 -0.0276 +19219TIP3 H213050 5.231 0.984 22.358 -0.2245 0.7968 0.1436 +19220TIP3 OH213051 5.034 7.087 20.406 -0.4157 -0.0544 0.0035 +19220TIP3 H113052 5.086 7.132 20.472 -0.5623 -2.9861 2.3018 +19220TIP3 H213053 5.098 7.056 20.342 0.3781 -1.0219 1.2118 +19221TIP3 OH213054 1.533 3.048 0.744 0.4753 0.0806 0.1964 +19221TIP3 H113055 1.482 3.084 0.672 1.7036 1.8604 0.1434 +19221TIP3 H213056 1.470 3.040 0.816 0.0078 1.9733 0.0636 +19222TIP3 OH213057 1.045 8.329 14.492 0.1364 -0.5967 -0.0803 +19222TIP3 H113058 1.040 8.378 14.410 2.0626 -0.3967 -0.1282 +19222TIP3 H213059 1.045 8.397 14.560 -0.0109 -0.6746 -0.0047 +19223TIP3 OH213060 8.663 7.624 20.692 -0.3802 -0.3114 0.3250 +19223TIP3 H113061 8.737 7.584 20.738 -1.3477 -0.2489 2.0507 +19223TIP3 H213062 8.652 7.572 20.613 -0.4758 -2.3711 1.6159 +19224TIP3 OH213063 4.178 6.518 19.873 -0.3153 -0.1119 -0.4476 +19224TIP3 H113064 4.115 6.579 19.834 2.7015 1.3960 -3.5153 +19224TIP3 H213065 4.236 6.494 19.801 3.2539 -0.5281 2.2817 +19225TIP3 OH213066 3.995 10.889 22.974 0.3064 0.0777 -0.0685 +19225TIP3 H113067 3.953 10.949 23.036 0.0222 -0.0352 -0.1508 +19225TIP3 H213068 3.991 10.804 23.017 -1.5175 -0.3581 -0.9866 +19226TIP3 OH213069 2.387 5.905 23.494 0.3066 0.3169 0.2775 +19226TIP3 H113070 2.395 5.977 23.431 -0.6011 0.6594 0.5475 +19226TIP3 H213071 2.294 5.900 23.513 0.4698 -0.3728 0.9223 +19227TIP3 OH213072 5.445 11.252 11.499 0.2117 1.3509 0.1215 +19227TIP3 H113073 5.538 11.255 11.521 0.2978 1.1808 -0.1993 +19227TIP3 H213074 5.407 11.327 11.543 0.3444 0.9389 0.9597 +19228TIP3 OH213075 10.238 6.687 21.489 -0.0449 0.6166 -0.4535 +19228TIP3 H113076 10.147 6.717 21.486 -0.9205 -1.5435 1.5986 +19228TIP3 H213077 10.240 6.623 21.560 2.8663 -0.1785 -1.1274 +19229TIP3 OH213078 0.710 9.025 12.824 0.6009 0.6593 0.5167 +19229TIP3 H113079 0.730 9.107 12.869 -0.7647 0.5400 1.3833 +19229TIP3 H213080 0.661 8.973 12.887 -0.0255 -0.1503 -0.5890 +19230TIP3 OH213081 0.250 4.173 1.550 -0.4772 -0.4375 -0.3247 +19230TIP3 H113082 0.165 4.210 1.525 -0.7600 0.3660 1.5869 +19230TIP3 H213083 0.238 4.148 1.642 0.4786 -3.0800 -0.8173 +19231TIP3 OH213084 6.738 1.766 21.357 -0.1898 -0.8262 0.3305 +19231TIP3 H113085 6.665 1.813 21.398 0.7127 0.1310 0.8745 +19231TIP3 H213086 6.723 1.778 21.263 0.0351 0.5988 0.4599 +19232TIP3 OH213087 4.378 11.158 21.749 -0.4811 -0.0266 -0.2671 +19232TIP3 H113088 4.336 11.237 21.716 -1.1998 -0.1351 0.3720 +19232TIP3 H213089 4.461 11.153 21.701 -0.2851 1.2774 -0.1005 +19233TIP3 OH213090 6.462 3.166 15.502 0.1603 -0.3443 -0.4810 +19233TIP3 H113091 6.487 3.174 15.594 1.2275 -0.3650 -0.7635 +19233TIP3 H213092 6.502 3.242 15.459 0.9334 -1.1308 -1.1859 +19234TIP3 OH213093 1.429 10.225 1.717 0.0641 -0.0716 -0.1369 +19234TIP3 H113094 1.390 10.308 1.689 2.0758 1.0456 0.1883 +19234TIP3 H213095 1.501 10.210 1.656 2.8478 1.0357 2.6402 +19235TIP3 OH213096 8.961 6.651 22.564 -0.1000 -0.0253 -0.2426 +19235TIP3 H113097 9.024 6.689 22.502 -0.0878 -0.9770 -0.8396 +19235TIP3 H213098 8.973 6.701 22.645 0.0719 1.0619 -0.9248 +19236TIP3 OH213099 5.015 3.156 0.315 0.1753 0.8699 0.3725 +19236TIP3 H113100 4.995 3.063 0.311 0.9828 0.6579 1.0806 +19236TIP3 H213101 4.931 3.197 0.338 -0.8638 0.6327 -2.6120 +19237TIP3 OH213102 9.650 0.920 21.635 -0.0090 0.1606 -0.2000 +19237TIP3 H113103 9.677 1.012 21.626 1.8625 -0.4432 -1.2802 +19237TIP3 H213104 9.725 0.870 21.603 -1.2019 -1.7452 -0.1480 +19238TIP3 OH213105 4.621 3.853 2.077 -0.6392 0.4683 -0.4739 +19238TIP3 H113106 4.528 3.873 2.071 -0.7428 0.3177 0.3907 +19238TIP3 H213107 4.664 3.916 2.019 -1.1448 1.6837 0.4322 +19239TIP3 OH213108 7.264 0.704 3.458 -0.4621 0.2628 0.1962 +19239TIP3 H113109 7.218 0.755 3.391 -1.3753 -1.8857 -0.9059 +19239TIP3 H213110 7.263 0.615 3.424 2.4732 -0.2686 1.3031 +19240TIP3 OH213111 0.730 10.199 3.525 0.0605 0.5339 0.2515 +19240TIP3 H113112 0.748 10.106 3.515 1.5844 0.7515 0.6911 +19240TIP3 H213113 0.652 10.203 3.580 -0.9242 -0.4753 -1.0110 +19241TIP3 OH213114 3.367 11.175 1.199 -0.0868 0.2677 -0.1540 +19241TIP3 H113115 3.279 11.145 1.218 -0.3714 0.4816 -1.0785 +19241TIP3 H213116 3.355 11.262 1.161 0.5884 0.6921 0.5774 +19242TIP3 OH213117 1.995 7.414 0.038 -0.3670 -0.0302 -0.2602 +19242TIP3 H113118 1.927 7.473 0.072 -0.5315 0.0276 -0.6805 +19242TIP3 H213119 1.959 7.327 0.051 0.1597 -0.0905 0.9835 +19243TIP3 OH213120 2.471 9.397 19.842 0.1771 0.0871 0.2481 +19243TIP3 H113121 2.419 9.475 19.863 0.8444 0.7715 -0.5746 +19243TIP3 H213122 2.407 9.336 19.806 -0.6671 -0.4443 2.4842 +19244TIP3 OH213123 8.647 8.780 2.733 -0.4021 -0.4695 0.6204 +19244TIP3 H113124 8.555 8.752 2.732 0.2072 -2.6533 0.9915 +19244TIP3 H213125 8.650 8.850 2.799 -1.8608 0.0054 0.2443 +19245TIP3 OH213126 1.297 6.041 22.291 0.2138 -0.5237 -0.1645 +19245TIP3 H113127 1.288 5.961 22.239 -1.0797 0.7450 -1.9943 +19245TIP3 H213128 1.208 6.062 22.319 0.5820 0.1406 0.5487 +19246TIP3 OH213129 8.516 3.649 0.463 0.3445 0.0221 -0.4361 +19246TIP3 H113130 8.466 3.692 0.393 0.5321 -1.9791 -1.9055 +19246TIP3 H213131 8.551 3.721 0.515 -1.9453 1.5415 -0.8528 +19247TIP3 OH213132 11.333 3.465 20.580 -0.1327 -0.1590 0.0128 +19247TIP3 H113133 11.390 3.456 20.504 -0.8399 0.3641 -0.6052 +19247TIP3 H213134 11.297 3.377 20.594 -0.9163 -0.0302 -1.0267 +19248TIP3 OH213135 8.845 4.601 0.404 0.4111 -0.3972 0.4928 +19248TIP3 H113136 8.887 4.676 0.446 0.2965 -1.2542 2.2663 +19248TIP3 H213137 8.769 4.638 0.359 1.1332 0.7117 0.1401 +19249TIP3 OH213138 3.368 3.239 1.187 0.2847 -0.3249 -0.0773 +19249TIP3 H113139 3.327 3.229 1.101 -0.8768 0.3311 0.3837 +19249TIP3 H213140 3.296 3.259 1.246 1.2594 0.7486 0.7932 +19250TIP3 OH213141 10.011 3.108 0.734 -0.2083 0.1220 -0.2619 +19250TIP3 H113142 9.934 3.164 0.730 -0.9591 -0.9084 -0.8370 +19250TIP3 H213143 10.015 3.080 0.826 -2.4545 -2.3249 -0.7588 +19251TIP3 OH213144 8.917 10.363 21.782 -0.4918 -0.0053 -0.3304 +19251TIP3 H113145 8.847 10.375 21.846 -1.2447 0.0751 -1.1492 +19251TIP3 H213146 8.893 10.420 21.709 0.0165 -0.5696 -0.9553 +19252TIP3 OH213147 4.116 10.237 22.913 0.1640 0.0323 0.2776 +19252TIP3 H113148 4.102 10.183 22.991 -0.1302 0.9760 0.9094 +19252TIP3 H213149 4.206 10.220 22.887 0.6578 0.5728 1.5476 +19253TIP3 OH213150 10.978 4.405 21.983 -0.1110 0.0486 -0.3187 +19253TIP3 H113151 11.047 4.471 21.981 1.8765 -1.9339 -0.6452 +19253TIP3 H213152 10.984 4.366 22.071 -1.8093 0.7998 0.1702 +19254TIP3 OH213153 9.279 3.316 21.748 -0.0389 -0.7705 0.8439 +19254TIP3 H113154 9.299 3.392 21.803 0.2117 -1.3725 1.6145 +19254TIP3 H213155 9.259 3.247 21.811 -1.5116 -1.0208 0.1360 +19255TIP3 OH213156 7.119 8.618 21.335 0.1458 -0.7507 -0.1593 +19255TIP3 H113157 7.153 8.559 21.267 0.0352 -0.5514 -0.3895 +19255TIP3 H213158 7.180 8.608 21.408 0.6197 -0.5043 -0.5131 +19256TIP3 OH213159 8.506 3.708 21.722 -0.4127 -0.6324 -0.4049 +19256TIP3 H113160 8.503 3.666 21.808 1.1241 0.1751 0.0959 +19256TIP3 H213161 8.421 3.750 21.712 0.1475 1.2102 1.8021 +19257TIP3 OH213162 1.366 3.669 20.861 -0.3241 0.7472 -0.1364 +19257TIP3 H113163 1.392 3.759 20.879 0.5417 0.6005 -0.6120 +19257TIP3 H213164 1.292 3.653 20.919 0.3083 1.3551 0.8560 +19258TIP3 OH213165 1.376 6.381 20.226 -0.2537 -0.4744 0.6444 +19258TIP3 H113166 1.406 6.290 20.226 -1.4213 -0.8687 0.0320 +19258TIP3 H213167 1.436 6.425 20.287 0.9358 -1.4333 0.2259 +19259TIP3 OH213168 8.478 8.526 2.665 0.0492 -0.3968 0.2299 +19259TIP3 H113169 8.403 8.469 2.685 1.4298 -1.8099 1.7549 +19259TIP3 H213170 8.485 8.583 2.742 0.3786 -0.0953 -0.0250 +19260TIP3 OH213171 3.906 5.728 1.580 0.7934 0.6079 0.1869 +19260TIP3 H113172 3.895 5.760 1.669 1.3574 -1.5850 1.1252 +19260TIP3 H213173 4.001 5.727 1.567 0.7027 1.1515 -0.5298 +19261TIP3 OH213174 0.853 6.006 20.624 -0.1371 0.2891 -0.2373 +19261TIP3 H113175 0.766 6.025 20.660 -0.1660 0.6320 -0.4879 +19261TIP3 H213176 0.905 5.979 20.700 0.1600 2.2007 0.2974 +19262TIP3 OH213177 10.023 6.060 1.171 -0.7705 0.2507 -0.3658 +19262TIP3 H113178 10.099 6.078 1.227 -1.4858 0.9139 0.4190 +19262TIP3 H213179 10.050 6.090 1.084 0.8394 -1.9851 -0.7444 +19263TIP3 OH213180 11.138 6.102 19.634 -0.3885 0.1502 0.3250 +19263TIP3 H113181 11.208 6.069 19.579 2.0607 1.3625 2.4955 +19263TIP3 H213182 11.082 6.027 19.651 0.8144 -1.0548 -0.8629 +19264TIP3 OH213183 0.298 5.563 0.224 0.0784 0.3922 0.2156 +19264TIP3 H113184 0.293 5.652 0.189 0.9797 0.1373 -0.5990 +19264TIP3 H213185 0.258 5.569 0.311 0.5244 1.6833 0.3468 +19265TIP3 OH213186 11.385 6.101 23.085 0.2407 -0.4409 -0.3554 +19265TIP3 H113187 11.301 6.146 23.081 0.7466 0.6270 0.5673 +19265TIP3 H213188 11.449 6.167 23.057 1.2114 0.0954 2.7491 +19266TIP3 OH213189 9.940 2.510 11.426 0.0130 -0.0548 -0.1599 +19266TIP3 H113190 9.881 2.474 11.360 -0.4685 -1.0590 0.7870 +19266TIP3 H213191 9.922 2.604 11.426 -0.0119 -0.0365 -1.3960 +19267TIP3 OH213192 4.949 3.587 1.262 -0.4240 0.0361 -0.3078 +19267TIP3 H113193 5.002 3.650 1.214 1.5477 -2.1678 -1.2682 +19267TIP3 H213194 4.867 3.582 1.212 -0.6097 1.7469 -0.2217 +19268TIP3 OH213195 9.999 3.205 20.744 -0.0067 0.3467 0.5865 +19268TIP3 H113196 10.062 3.268 20.780 -1.5615 0.9966 2.3090 +19268TIP3 H213197 9.992 3.138 20.812 -1.0208 0.1907 0.3406 +19269TIP3 OH213198 8.069 9.968 0.436 0.1684 0.0494 0.5730 +19269TIP3 H113199 8.076 9.905 0.508 0.3918 -1.4081 -0.6703 +19269TIP3 H213200 8.009 9.928 0.373 1.9929 0.0051 -1.2624 +19270TIP3 OH213201 5.172 8.038 2.588 0.2397 -0.9810 0.5089 +19270TIP3 H113202 5.213 8.038 2.501 -0.3957 -1.9131 0.2023 +19270TIP3 H213203 5.150 7.947 2.605 -2.8728 -0.4216 0.1074 +19271TIP3 OH213204 8.079 4.639 1.096 -0.3851 0.2195 -0.2410 +19271TIP3 H113205 8.059 4.669 1.185 -0.6597 -0.3084 -0.1204 +19271TIP3 H213206 8.145 4.700 1.064 1.1292 -0.6761 1.0312 +19272TIP3 OH213207 0.021 7.789 2.314 -0.7073 0.1482 -0.4528 +19272TIP3 H113208 0.060 7.794 2.227 -0.9633 -1.0685 -0.6577 +19272TIP3 H213209 -0.071 7.813 2.300 -0.4294 1.3797 -0.2550 +19273TIP3 OH213210 1.110 0.502 21.363 -0.0022 -0.7102 -0.1018 +19273TIP3 H113211 1.089 0.556 21.439 -0.3323 0.2676 -0.8698 +19273TIP3 H213212 1.199 0.472 21.379 1.0863 1.9457 -0.6879 +19274TIP3 OH213213 1.408 10.282 20.985 0.5209 -0.5214 -0.2554 +19274TIP3 H113214 1.341 10.215 21.004 -0.5699 0.5866 -0.0815 +19274TIP3 H213215 1.411 10.287 20.890 -1.5587 1.2297 -0.2922 +19275TIP3 OH213216 1.126 3.935 14.087 -0.2993 0.4226 -0.2320 +19275TIP3 H113217 1.064 3.885 14.141 -1.4952 2.7447 0.6766 +19275TIP3 H213218 1.165 3.870 14.030 -1.6649 -1.5739 0.9645 +19276TIP3 OH213219 11.549 10.926 23.077 0.1457 -0.4095 -0.2048 +19276TIP3 H113220 11.552 10.934 23.172 -1.4702 -0.3618 -0.1396 +19276TIP3 H213221 11.641 10.920 23.051 0.6180 -0.3005 1.3379 +19277TIP3 OH213222 2.379 7.944 1.216 -0.3857 0.3669 -0.0805 +19277TIP3 H113223 2.405 8.015 1.158 0.6072 0.1810 0.1032 +19277TIP3 H213224 2.441 7.873 1.196 -0.8277 -0.1442 0.3223 +19278TIP3 OH213225 5.409 1.080 3.101 -0.4090 -0.4321 -0.3874 +19278TIP3 H113226 5.418 1.124 3.016 1.1604 -1.2788 -0.6923 +19278TIP3 H213227 5.321 1.043 3.099 -0.0392 -1.3321 -2.1185 +19279TIP3 OH213228 5.658 4.110 9.285 -0.2947 -0.4856 0.4282 +19279TIP3 H113229 5.628 4.201 9.277 -1.1265 -0.6852 1.0927 +19279TIP3 H213230 5.722 4.099 9.214 -0.9530 0.3071 -0.3140 +19280TIP3 OH213231 4.870 5.645 4.564 0.6851 -0.2263 -0.1645 +19280TIP3 H113232 4.884 5.609 4.477 -0.3535 -0.9266 -0.0543 +19280TIP3 H213233 4.889 5.573 4.624 0.2941 -0.0847 0.1356 +19281TIP3 OH213234 5.921 3.302 11.265 0.0087 -0.4771 -0.0358 +19281TIP3 H113235 6.001 3.275 11.219 -1.0666 -2.0293 -1.1040 +19281TIP3 H213236 5.853 3.243 11.231 -1.6267 0.8743 0.7480 +19282TIP3 OH213237 6.507 6.550 21.369 -0.3753 0.0363 -0.4249 +19282TIP3 H113238 6.477 6.499 21.444 -2.1880 1.5210 -0.0747 +19282TIP3 H213239 6.480 6.499 21.292 0.2291 -0.7907 -0.1127 +19283TIP3 OH213240 3.545 3.778 20.042 -0.5983 -0.2730 0.5052 +19283TIP3 H113241 3.510 3.860 20.078 -0.0668 -0.0770 0.5737 +19283TIP3 H213242 3.485 3.756 19.971 0.1105 0.9926 -0.5305 +19284TIP3 OH213243 4.587 1.306 1.208 0.4611 -0.3081 -0.8115 +19284TIP3 H113244 4.572 1.372 1.140 -0.4257 -0.1126 -0.4493 +19284TIP3 H213245 4.515 1.243 1.196 1.7782 -1.7234 -1.7156 +19285TIP3 OH213246 2.237 5.412 18.953 0.1084 -0.7096 -0.2855 +19285TIP3 H113247 2.256 5.339 18.894 1.6498 -1.0969 0.6373 +19285TIP3 H213248 2.199 5.479 18.897 -1.0774 -2.0922 -1.2063 +19286TIP3 OH213249 7.945 9.017 2.151 0.2227 0.2189 -0.0648 +19286TIP3 H113250 8.041 9.018 2.157 0.1777 1.3939 0.6980 +19286TIP3 H213251 7.927 8.977 2.066 1.4251 1.3611 -0.8931 +19287TIP3 OH213252 2.012 1.274 21.738 0.3505 0.4824 -0.0858 +19287TIP3 H113253 1.932 1.290 21.788 0.3225 -0.3036 0.1333 +19287TIP3 H213254 2.057 1.204 21.786 1.6492 1.5609 0.3407 +19288TIP3 OH213255 11.577 8.615 13.023 0.2997 -0.3745 0.3068 +19288TIP3 H113256 11.628 8.587 12.946 -0.1500 0.4069 -0.2989 +19288TIP3 H213257 11.618 8.698 13.049 -0.1400 -0.1639 0.3284 +19289TIP3 OH213258 0.529 9.477 23.353 -0.0640 -0.1425 -0.3707 +19289TIP3 H113259 0.547 9.560 23.309 -0.4673 0.0170 -0.2382 +19289TIP3 H213260 0.614 9.450 23.389 0.4220 -0.6128 -1.8015 +19290TIP3 OH213261 7.255 4.216 22.917 0.5008 0.1824 -0.0924 +19290TIP3 H113262 7.175 4.243 22.871 -0.7171 -0.5554 1.5074 +19290TIP3 H213263 7.325 4.231 22.854 -1.0107 -0.1382 -1.9242 +19291TIP3 OH213264 11.602 0.786 22.542 0.3188 0.2702 -0.2729 +19291TIP3 H113265 11.670 0.748 22.486 -1.2887 -1.5266 -1.1398 +19291TIP3 H213266 11.527 0.796 22.484 -0.2907 1.9038 0.7350 +19292TIP3 OH213267 2.113 7.315 3.538 -0.0151 0.0387 0.2859 +19292TIP3 H113268 2.165 7.269 3.472 -1.2484 -0.6683 -0.2276 +19292TIP3 H213269 2.097 7.402 3.499 0.1991 0.0206 0.1542 +19293TIP3 OH213270 6.285 6.971 21.638 -0.2528 -0.4432 -0.1324 +19293TIP3 H113271 6.341 6.931 21.571 1.6424 1.3830 0.2650 +19293TIP3 H213272 6.341 7.035 21.681 -2.5742 1.2857 0.5171 +19294TIP3 OH213273 3.505 4.150 21.773 0.1551 0.7468 -0.2481 +19294TIP3 H113274 3.455 4.122 21.696 -0.6790 0.8055 0.2630 +19294TIP3 H213275 3.447 4.132 21.847 1.2217 0.0596 0.4368 +19295TIP3 OH213276 6.465 2.742 8.462 0.3897 -0.1346 0.8706 +19295TIP3 H113277 6.495 2.651 8.466 -0.4238 -0.3891 1.6026 +19295TIP3 H213278 6.544 2.792 8.445 0.9235 -0.9485 0.8680 +19296TIP3 OH213279 9.040 4.433 12.233 -0.3098 -0.0113 0.4725 +19296TIP3 H113280 9.016 4.412 12.143 -0.8684 0.0585 0.6012 +19296TIP3 H213281 9.128 4.396 12.245 0.6897 1.7957 -0.7659 +19297TIP3 OH213282 4.901 1.423 20.675 -0.4703 -0.3758 -0.0456 +19297TIP3 H113283 4.853 1.368 20.613 -0.4465 0.5735 -0.9234 +19297TIP3 H213284 4.972 1.462 20.624 0.1126 -0.3026 0.8014 +19298TIP3 OH213285 4.236 1.559 1.422 0.0579 0.2501 -0.1908 +19298TIP3 H113286 4.147 1.589 1.442 0.5860 1.2303 0.7841 +19298TIP3 H213287 4.288 1.587 1.497 1.4160 0.7048 -1.2712 +19299TIP3 OH213288 2.577 3.340 1.101 -0.5217 0.2322 0.6618 +19299TIP3 H113289 2.544 3.276 1.163 1.6901 -1.7124 -0.0058 +19299TIP3 H213290 2.596 3.290 1.021 -2.4473 2.4773 -1.3982 +19300TIP3 OH213291 0.338 5.651 22.084 0.1247 0.4073 0.4413 +19300TIP3 H113292 0.339 5.730 22.030 0.1785 0.3772 0.3990 +19300TIP3 H213293 0.365 5.581 22.025 -0.0846 0.3288 0.4415 +19301TIP3 OH213294 1.774 2.013 2.414 -0.0595 0.1415 -0.4796 +19301TIP3 H113295 1.689 2.047 2.443 0.0052 -1.0021 1.2111 +19301TIP3 H213296 1.753 1.929 2.371 -0.1315 1.7116 -3.8219 +19302TIP3 OH213297 9.202 4.919 21.996 -0.5349 0.2583 0.9788 +19302TIP3 H113298 9.231 5.011 21.994 0.3520 -0.0127 -0.4213 +19302TIP3 H213299 9.130 4.916 21.933 0.2887 -0.2489 0.0430 +19303TIP3 OH213300 1.582 6.803 14.385 0.1933 -0.6554 -0.1849 +19303TIP3 H113301 1.550 6.715 14.405 0.7033 -0.7209 0.3978 +19303TIP3 H213302 1.657 6.789 14.327 0.6503 -0.6532 0.3888 +19304TIP3 OH213303 8.031 9.116 21.273 0.4014 -0.1985 -0.0509 +19304TIP3 H113304 8.119 9.104 21.238 0.3007 -1.2839 0.0215 +19304TIP3 H213305 8.007 9.029 21.307 -0.5662 0.1617 0.2226 +19305TIP3 OH213306 3.538 8.647 12.087 -0.3438 1.1953 0.2300 +19305TIP3 H113307 3.487 8.582 12.039 0.1190 0.3422 0.8848 +19305TIP3 H213308 3.474 8.689 12.145 -0.3622 0.3183 0.8508 +19306TIP3 OH213309 11.659 11.241 21.106 -0.3766 -0.1389 0.1996 +19306TIP3 H113310 11.651 11.240 21.202 -1.2913 -0.9883 0.1266 +19306TIP3 H213311 11.727 11.176 21.089 0.6930 0.9144 0.3250 +19307TIP3 OH213312 2.923 10.642 19.979 0.3729 0.2113 -0.3134 +19307TIP3 H113313 3.006 10.620 19.936 0.8521 -2.0046 1.5406 +19307TIP3 H213314 2.949 10.685 20.061 -0.1235 -1.9541 1.0679 +19308TIP3 OH213315 0.456 2.197 23.169 -0.1041 0.4415 -0.1713 +19308TIP3 H113316 0.425 2.275 23.122 1.2856 -0.3706 -2.6150 +19308TIP3 H213317 0.540 2.177 23.128 -0.2167 -2.1074 0.6939 +19309TIP3 OH213318 10.047 5.891 0.485 -0.0983 -0.8025 -0.2405 +19309TIP3 H113319 9.952 5.890 0.478 -0.0467 -0.1194 -1.4266 +19309TIP3 H213320 10.076 5.815 0.434 0.0164 -0.4074 -0.7753 +19310TIP3 OH213321 0.362 3.157 4.017 0.1214 0.0684 -0.1368 +19310TIP3 H113322 0.420 3.110 4.077 0.4034 0.6956 0.0962 +19310TIP3 H213323 0.328 3.090 3.958 0.2672 -0.4734 0.3841 +19311TIP3 OH213324 10.642 8.584 11.353 -0.0192 -0.7569 -0.0071 +19311TIP3 H113325 10.672 8.530 11.281 1.9510 3.0703 -2.3914 +19311TIP3 H213326 10.722 8.604 11.403 -0.3398 1.1815 -0.1952 +19312TIP3 OH213327 1.348 4.677 21.777 0.7086 0.4652 -0.9113 +19312TIP3 H113328 1.397 4.758 21.784 0.9693 0.1781 1.2691 +19312TIP3 H213329 1.395 4.615 21.832 -1.0351 -0.3374 -0.2274 +19313TIP3 OH213330 9.663 6.445 2.869 -0.6540 0.0465 -0.4209 +19313TIP3 H113331 9.610 6.449 2.949 -1.6210 0.0901 -1.0368 +19313TIP3 H213332 9.638 6.524 2.821 -0.7090 -0.3971 -1.1344 +19314TIP3 OH213333 7.786 7.983 20.675 0.0529 0.0457 -0.4162 +19314TIP3 H113334 7.806 8.019 20.762 0.9891 0.7441 -0.9140 +19314TIP3 H213335 7.857 7.922 20.657 -1.7322 -2.5285 0.6082 +19315TIP3 OH213336 7.016 4.125 3.065 -0.2263 -0.6138 0.3475 +19315TIP3 H113337 6.926 4.115 3.037 -0.1204 -1.3130 0.2400 +19315TIP3 H213338 7.062 4.159 2.988 0.0011 -2.2264 -0.2603 +19316TIP3 OH213339 8.006 5.967 2.408 -0.8869 -0.3438 0.4586 +19316TIP3 H113340 7.982 5.901 2.473 -1.6668 -1.3783 -0.8307 +19316TIP3 H213341 8.049 5.917 2.338 2.2031 1.0179 1.1844 +19317TIP3 OH213342 9.946 7.012 20.995 -0.0218 -0.1787 0.3100 +19317TIP3 H113343 10.017 6.953 21.020 0.2710 -0.7654 -1.7705 +19317TIP3 H213344 9.956 7.087 21.054 3.0836 0.3239 -0.6748 +19318TIP3 OH213345 9.883 6.791 3.416 -0.4178 -0.1003 -0.4088 +19318TIP3 H113346 9.833 6.835 3.347 0.6472 0.6352 -0.7401 +19318TIP3 H213347 9.957 6.849 3.434 0.3787 -1.1850 0.0014 +19319TIP3 OH213348 8.537 4.005 15.442 -0.0966 0.0500 -0.6920 +19319TIP3 H113349 8.558 4.005 15.349 -0.3184 0.6991 -0.7501 +19319TIP3 H213350 8.443 4.024 15.445 -0.5851 -2.1431 -0.4187 +19320TIP3 OH213351 9.799 4.733 20.272 0.5964 -0.5881 -0.1751 +19320TIP3 H113352 9.770 4.715 20.183 1.2541 -0.5735 -0.3948 +19320TIP3 H213353 9.889 4.701 20.276 0.5511 -0.6593 0.5052 +19321TIP3 OH213354 5.754 2.273 23.068 -0.4626 0.3090 -0.3144 +19321TIP3 H113355 5.693 2.236 23.133 -0.2100 0.5095 0.0416 +19321TIP3 H213356 5.702 2.282 22.989 -1.6473 2.8092 0.6391 +19322TIP3 OH213357 4.257 1.076 19.387 -1.1935 0.2757 0.3547 +19322TIP3 H113358 4.344 1.084 19.346 -0.6307 -0.4516 1.3699 +19322TIP3 H213359 4.201 1.135 19.335 -0.0560 0.9146 -0.1956 +19323TIP3 OH213360 11.001 9.186 9.599 -0.1519 -0.3692 -0.1807 +19323TIP3 H113361 11.029 9.271 9.567 -1.1878 -0.2947 -0.9216 +19323TIP3 H213362 10.967 9.203 9.687 -0.8040 0.0699 -0.5127 +19324TIP3 OH213363 5.369 1.673 20.999 0.3482 0.4063 0.3946 +19324TIP3 H113364 5.380 1.719 20.916 -1.2387 0.0504 -0.0596 +19324TIP3 H213365 5.350 1.741 21.063 -0.3018 0.5303 0.0729 +19325TIP3 OH213366 6.718 11.678 21.666 0.0398 0.0054 0.4431 +19325TIP3 H113367 6.766 11.628 21.600 0.4518 -0.3726 1.0190 +19325TIP3 H213368 6.754 11.648 21.750 0.5001 1.4817 0.8018 +19326TIP3 OH213369 7.665 11.242 3.626 -0.5828 0.1404 0.0327 +19326TIP3 H113370 7.570 11.252 3.629 -0.6378 -0.1311 -0.6419 +19326TIP3 H213371 7.699 11.323 3.663 -1.0770 -0.2036 1.3093 +19327TIP3 OH213372 8.494 3.975 11.363 0.0013 -0.0280 0.2853 +19327TIP3 H113373 8.456 4.026 11.291 -1.8441 -2.1933 -0.3932 +19327TIP3 H213374 8.421 3.958 11.422 0.9608 -0.3649 1.4187 +19328TIP3 OH213375 1.525 1.170 20.102 0.2099 -0.2327 0.6612 +19328TIP3 H113376 1.525 1.130 20.015 -0.6310 0.1231 0.4850 +19328TIP3 H213377 1.439 1.212 20.108 -0.4865 -1.7895 2.3622 +19329TIP3 OH213378 6.924 3.028 19.601 0.1777 0.3949 0.1366 +19329TIP3 H113379 6.944 3.121 19.591 0.1001 0.4880 0.8251 +19329TIP3 H213380 7.002 2.991 19.642 0.0975 0.2121 0.1252 +19330TIP3 OH213381 0.674 4.514 1.867 -0.1631 0.5335 -0.1104 +19330TIP3 H113382 0.672 4.419 1.856 0.1082 0.5718 -0.4754 +19330TIP3 H213383 0.720 4.527 1.950 1.0565 0.3957 -0.7425 +19331TIP3 OH213384 11.613 9.923 21.234 0.1399 -0.1862 0.2945 +19331TIP3 H113385 11.563 9.991 21.188 0.8772 0.2367 0.1175 +19331TIP3 H213386 11.603 9.846 21.178 2.0713 0.6362 -1.3009 +19332TIP3 OH213387 2.030 10.071 9.254 -0.2323 -0.5864 -0.2715 +19332TIP3 H113388 2.057 10.144 9.199 -0.2004 -0.1829 0.2778 +19332TIP3 H213389 2.112 10.039 9.293 -0.2191 -1.0469 -0.6598 +19333TIP3 OH213390 3.159 2.345 21.347 -0.2095 0.0356 -0.2614 +19333TIP3 H113391 3.207 2.319 21.425 -1.7805 -0.8689 0.4477 +19333TIP3 H213392 3.211 2.415 21.308 0.8765 0.1134 1.2893 +19334TIP3 OH213393 0.868 11.501 21.943 -0.0117 0.1736 -0.5253 +19334TIP3 H113394 0.815 11.560 21.996 -1.3469 -1.0576 -0.4281 +19334TIP3 H213395 0.959 11.524 21.965 -0.4989 1.4500 0.2860 +19335TIP3 OH213396 9.799 1.636 0.146 0.3246 -0.8487 -0.1638 +19335TIP3 H113397 9.804 1.728 0.173 0.8277 -1.6123 2.6652 +19335TIP3 H213398 9.706 1.614 0.153 0.5076 -1.1810 1.6999 +19336TIP3 OH213399 0.843 9.266 1.622 -0.2318 0.4290 -0.6772 +19336TIP3 H113400 0.801 9.315 1.692 1.2859 2.2610 -0.9788 +19336TIP3 H213401 0.840 9.324 1.546 1.4567 0.0371 -1.0960 +19337TIP3 OH213402 10.249 6.647 13.222 0.1785 -0.5508 -0.5382 +19337TIP3 H113403 10.220 6.729 13.261 1.5389 -0.5008 0.4720 +19337TIP3 H213404 10.195 6.580 13.263 -0.3034 -0.2449 -0.6696 +19338TIP3 OH213405 9.392 2.875 3.064 -0.4439 0.5624 -0.2165 +19338TIP3 H113406 9.341 2.949 3.095 -0.1047 0.8008 -0.2178 +19338TIP3 H213407 9.377 2.806 3.129 1.1282 1.4009 1.1306 +19339TIP3 OH213408 3.885 4.444 8.897 0.1510 -0.5486 -0.2054 +19339TIP3 H113409 3.848 4.530 8.882 -0.7269 -0.8270 0.3241 +19339TIP3 H213410 3.931 4.452 8.981 -1.8820 -1.1769 1.0467 +19340TIP3 OH213411 3.673 4.236 1.452 -0.9517 0.4170 0.5661 +19340TIP3 H113412 3.710 4.148 1.463 -1.3794 0.2425 0.6087 +19340TIP3 H213413 3.728 4.276 1.385 -0.8178 0.0827 0.4716 +19341TIP3 OH213414 11.101 7.861 21.322 -0.0907 -0.0297 0.7805 +19341TIP3 H113415 11.159 7.785 21.334 0.7743 0.1077 -1.8750 +19341TIP3 H213416 11.028 7.827 21.270 -0.2792 0.7108 0.5518 +19342TIP3 OH213417 9.810 5.205 2.762 -0.1883 -0.1332 0.0181 +19342TIP3 H113418 9.878 5.272 2.763 -1.0721 0.7840 1.3532 +19342TIP3 H213419 9.744 5.236 2.824 -0.5776 -2.2908 0.7656 +19343TIP3 OH213420 0.909 3.389 11.838 -0.5162 -0.3599 0.7820 +19343TIP3 H113421 0.921 3.366 11.746 1.3275 0.9769 0.6172 +19343TIP3 H213422 0.897 3.305 11.883 0.0043 -1.1412 -0.4850 +19344TIP3 OH213423 0.924 8.369 8.814 0.2594 0.0110 -0.0520 +19344TIP3 H113424 0.995 8.317 8.776 2.4238 2.4279 0.4405 +19344TIP3 H213425 0.923 8.344 8.907 -0.7276 -1.2464 -0.3766 +19345TIP3 OH213426 5.979 7.708 3.347 0.2746 0.3853 -0.4163 +19345TIP3 H113427 6.039 7.710 3.422 0.2103 -0.6769 -0.3116 +19345TIP3 H213428 6.018 7.769 3.284 1.5656 -0.3731 -0.4022 +19346TIP3 OH213429 10.182 2.576 20.463 0.2283 0.4942 0.3050 +19346TIP3 H113430 10.263 2.626 20.471 -0.0080 1.1369 -0.9405 +19346TIP3 H213431 10.155 2.558 20.553 -0.1177 3.3579 0.8990 +19347TIP3 OH213432 11.085 8.988 12.116 -0.4395 0.6085 0.1912 +19347TIP3 H113433 11.129 9.071 12.135 -0.0868 0.9731 -1.9254 +19347TIP3 H213434 10.999 9.014 12.083 -0.6774 0.1010 0.4106 +19348TIP3 OH213435 0.867 2.333 23.193 -0.9184 0.0109 -0.6373 +19348TIP3 H113436 0.907 2.417 23.216 2.7373 -1.4032 -1.2334 +19348TIP3 H213437 0.851 2.290 23.276 0.8477 -0.1996 -0.3699 +19349TIP3 OH213438 6.402 6.445 0.143 -0.4753 0.0445 -0.1447 +19349TIP3 H113439 6.410 6.416 0.052 2.7580 0.0118 0.0148 +19349TIP3 H213440 6.378 6.537 0.137 -0.3927 0.0119 -1.0491 +19350TIP3 OH213441 3.454 4.627 3.447 -0.2034 -0.4037 0.2162 +19350TIP3 H113442 3.424 4.628 3.538 -2.8181 0.4937 -0.5706 +19350TIP3 H213443 3.532 4.682 3.447 0.4963 -1.3125 2.0712 +19351TIP3 OH213444 5.986 4.741 21.471 0.8881 -0.5818 0.1281 +19351TIP3 H113445 5.919 4.756 21.404 -0.1026 -2.0558 0.7298 +19351TIP3 H213446 5.998 4.826 21.512 -0.5841 -0.2613 -0.0443 +19352TIP3 OH213447 4.355 9.811 8.788 0.2581 0.2355 -0.1852 +19352TIP3 H113448 4.276 9.813 8.733 -0.3125 -1.5412 0.5196 +19352TIP3 H213449 4.416 9.869 8.743 -1.0600 0.7959 -1.3388 +19353TIP3 OH213450 1.935 7.889 3.650 0.4122 0.3199 -0.2686 +19353TIP3 H113451 1.935 7.978 3.686 -2.2847 0.4151 -0.2674 +19353TIP3 H213452 2.027 7.871 3.629 0.9124 3.6160 -1.5351 +19354TIP3 OH213453 0.305 6.838 1.755 -0.2174 0.5646 0.0451 +19354TIP3 H113454 0.294 6.910 1.818 0.1975 -0.2038 1.0263 +19354TIP3 H213455 0.262 6.763 1.797 -0.0802 0.0709 -0.6729 +19355TIP3 OH213456 6.110 4.764 10.405 -0.1847 -0.2672 0.5080 +19355TIP3 H113457 6.168 4.689 10.417 -1.1825 -1.0737 0.4693 +19355TIP3 H213458 6.069 4.778 10.490 -1.7144 -1.2661 -0.0043 +19356TIP3 OH213459 8.867 5.981 10.650 0.2246 -0.0342 0.0307 +19356TIP3 H113460 8.775 6.004 10.647 0.2074 0.4939 2.3944 +19356TIP3 H213461 8.905 6.043 10.712 2.0268 -0.6773 -0.3721 +19357TIP3 OH213462 3.574 7.639 20.360 -0.3303 0.6499 0.3074 +19357TIP3 H113463 3.604 7.671 20.445 -0.6362 1.6188 0.0574 +19357TIP3 H213464 3.616 7.696 20.296 -1.9377 1.4647 -0.0852 +19358TIP3 OH213465 3.731 4.936 0.080 0.7107 0.0151 -0.6848 +19358TIP3 H113466 3.714 4.869 0.014 -0.1904 -0.0427 -0.4158 +19358TIP3 H213467 3.734 5.019 0.031 0.0504 -0.0267 -0.8117 +19359TIP3 OH213468 2.928 2.023 20.757 -0.1774 -0.0128 -0.6070 +19359TIP3 H113469 2.897 2.110 20.781 -1.1141 -0.4301 -0.2559 +19359TIP3 H213470 3.021 2.035 20.739 0.9946 0.1860 4.2867 +19360TIP3 OH213471 4.116 0.589 20.881 -0.5404 -0.1973 -0.4762 +19360TIP3 H113472 4.071 0.507 20.900 -1.0491 0.2651 0.3537 +19360TIP3 H213473 4.047 0.654 20.875 -0.0049 0.5768 1.1036 +19361TIP3 OH213474 3.937 4.907 0.267 -0.2841 0.3457 -0.4149 +19361TIP3 H113475 3.852 4.921 0.226 -1.6596 -0.1783 2.0681 +19361TIP3 H213476 3.924 4.832 0.325 1.9506 0.1187 -0.1200 +19362TIP3 OH213477 11.167 8.666 13.741 0.6945 -0.0850 -0.0310 +19362TIP3 H113478 11.117 8.591 13.774 1.8218 -1.1291 -0.6352 +19362TIP3 H213479 11.100 8.730 13.719 -0.5038 -1.7860 -1.6790 +19363TIP3 OH213480 2.536 0.148 1.884 -0.4429 0.2322 0.3310 +19363TIP3 H113481 2.479 0.203 1.937 -0.5949 -2.3222 3.0807 +19363TIP3 H213482 2.477 0.087 1.839 -0.1344 0.6125 -0.6153 +19364TIP3 OH213483 3.496 10.630 14.093 0.4205 0.2554 0.0793 +19364TIP3 H113484 3.468 10.713 14.053 -0.2113 -0.5742 -1.3041 +19364TIP3 H213485 3.454 10.629 14.178 -0.6473 0.7806 -0.4175 +19365TIP3 OH213486 6.868 1.577 0.467 -0.0256 -0.0998 -0.5003 +19365TIP3 H113487 6.800 1.546 0.527 0.1736 1.0644 0.3581 +19365TIP3 H213488 6.890 1.500 0.415 -0.7676 -0.9426 0.3768 +19366TIP3 OH213489 8.453 7.918 10.115 0.7340 0.0353 0.2693 +19366TIP3 H113490 8.381 7.861 10.091 1.6261 -1.8709 1.8735 +19366TIP3 H213491 8.509 7.920 10.037 -0.9470 1.5268 -0.9819 +19367TIP3 OH213492 4.341 8.977 22.647 0.0423 0.2036 0.4731 +19367TIP3 H113493 4.384 8.982 22.562 0.6161 0.1022 0.7535 +19367TIP3 H213494 4.316 9.067 22.667 -0.6063 0.1490 -0.0568 +19368TIP3 OH213495 6.559 11.029 22.242 0.4865 -0.4841 0.4314 +19368TIP3 H113496 6.627 10.999 22.181 0.6596 -0.5591 0.6628 +19368TIP3 H213497 6.497 10.956 22.246 -0.6466 0.3329 -1.2991 +19369TIP3 OH213498 10.466 1.441 22.481 0.1464 0.3485 -0.1071 +19369TIP3 H113499 10.499 1.528 22.460 0.6252 -0.2980 -2.2459 +19369TIP3 H213500 10.393 1.427 22.422 -0.7328 -0.2382 1.0795 +19370TIP3 OH213501 7.246 9.366 17.311 0.5352 1.1444 0.3291 +19370TIP3 H113502 7.238 9.408 17.225 -0.5006 1.1286 0.4051 +19370TIP3 H213503 7.171 9.399 17.360 -0.3826 -0.8686 0.3580 +19371TIP3 OH213504 8.296 2.026 13.696 -0.7833 0.3436 -0.4724 +19371TIP3 H113505 8.261 2.017 13.784 1.5183 1.8900 0.7073 +19371TIP3 H213506 8.324 1.938 13.672 -1.0947 -0.0270 0.4926 +19372TIP3 OH213507 10.215 8.289 8.860 0.2291 -0.2855 0.3549 +19372TIP3 H113508 10.305 8.295 8.827 -0.6478 -0.0524 -2.1752 +19372TIP3 H213509 10.183 8.379 8.858 -0.8110 -0.6583 -1.1323 +19373TIP3 OH213510 10.592 5.339 19.510 -0.1843 0.6973 0.6531 +19373TIP3 H113511 10.581 5.351 19.415 1.6322 -0.6248 0.2162 +19373TIP3 H213512 10.504 5.314 19.540 -0.6323 0.3519 -0.8201 +19374TIP3 OH213513 6.774 11.451 15.489 -0.0174 0.7843 -0.8920 +19374TIP3 H113514 6.846 11.398 15.457 -0.9096 -0.9007 -0.2166 +19374TIP3 H213515 6.695 11.403 15.464 -0.8058 0.0753 2.4005 +19375TIP3 OH213516 3.614 11.684 23.491 -0.1590 0.0427 0.2798 +19375TIP3 H113517 3.627 11.608 23.548 0.0299 -0.2607 -0.1690 +19375TIP3 H213518 3.547 11.736 23.537 -0.1427 -0.2888 0.6885 +19376TIP3 OH213519 10.371 0.323 2.863 0.3041 -0.1665 0.6702 +19376TIP3 H113520 10.453 0.314 2.911 -0.1979 -0.2084 1.5391 +19376TIP3 H213521 10.357 0.238 2.823 1.5185 0.3192 -0.8779 +19377TIP3 OH213522 5.463 2.719 21.443 0.3765 -0.4219 0.0819 +19377TIP3 H113523 5.541 2.772 21.457 1.3687 -1.3216 -1.7619 +19377TIP3 H213524 5.457 2.709 21.348 -1.7144 -0.8011 0.1923 +19378TIP3 OH213525 11.285 5.292 0.062 -0.4086 -0.1788 0.4397 +19378TIP3 H113526 11.375 5.303 0.092 -0.1647 -1.9769 0.4663 +19378TIP3 H213527 11.235 5.357 0.112 1.1266 2.4052 -1.1545 +19379TIP3 OH213528 10.221 6.656 22.946 -0.1423 0.6027 0.1728 +19379TIP3 H113529 10.178 6.720 22.889 2.5393 1.3723 -1.1774 +19379TIP3 H213530 10.248 6.706 23.023 -0.3902 0.4400 0.3694 +19380TIP3 OH213531 2.509 7.620 19.936 -0.0019 -0.2803 -0.3436 +19380TIP3 H113532 2.552 7.551 19.986 0.1442 -1.1114 -1.5904 +19380TIP3 H213533 2.580 7.670 19.897 -0.1237 -1.2993 -1.9313 +19381TIP3 OH213534 4.729 5.440 20.921 0.1289 -0.4285 0.4417 +19381TIP3 H113535 4.768 5.409 20.840 -0.0608 -1.9148 0.8948 +19381TIP3 H213536 4.635 5.428 20.909 -0.3702 3.1688 -0.6619 +19382TIP3 OH213537 6.223 6.050 23.462 0.1997 0.1987 0.4603 +19382TIP3 H113538 6.263 6.115 23.404 -1.5434 -1.2522 -2.6418 +19382TIP3 H213539 6.166 6.101 23.520 1.5110 1.6754 0.5125 +19383TIP3 OH213540 5.701 6.427 22.500 -0.2233 -0.6299 0.2917 +19383TIP3 H113541 5.777 6.413 22.557 -0.0557 -2.8098 -0.3898 +19383TIP3 H213542 5.642 6.482 22.552 1.9186 1.4304 0.7123 +19384TIP3 OH213543 3.596 0.005 2.154 0.3675 0.1318 -0.1192 +19384TIP3 H113544 3.637 -0.021 2.071 1.4364 -1.5803 0.8757 +19384TIP3 H213545 3.544 0.082 2.132 3.5793 2.0392 -1.5979 +19385TIP3 OH213546 0.894 1.420 2.669 -0.2697 -0.1561 -0.1299 +19385TIP3 H113547 0.881 1.466 2.752 0.2018 0.5894 -0.4584 +19385TIP3 H213548 0.812 1.372 2.655 -0.7410 0.5117 0.2748 +19386TIP3 OH213549 6.784 11.305 21.467 -0.9524 0.4162 0.1690 +19386TIP3 H113550 6.838 11.319 21.545 1.4768 2.2096 -1.6737 +19386TIP3 H213551 6.696 11.291 21.501 0.4216 -1.8652 3.3458 +19387TIP3 OH213552 7.417 7.161 2.002 -0.0078 -0.4480 0.4001 +19387TIP3 H113553 7.440 7.071 1.977 -0.3774 -0.5845 0.5432 +19387TIP3 H213554 7.499 7.209 1.996 0.4212 -1.0232 1.3498 +19388TIP3 OH213555 7.856 7.597 11.802 -0.7993 -0.4620 -0.5712 +19388TIP3 H113556 7.929 7.584 11.863 -0.8417 -0.8605 -0.5995 +19388TIP3 H213557 7.793 7.528 11.825 -2.4595 1.5285 1.3075 +19389TIP3 OH213558 9.838 6.115 9.356 -0.4300 0.1585 -0.1536 +19389TIP3 H113559 9.840 6.089 9.449 -3.6443 -0.4075 -0.1202 +19389TIP3 H213560 9.865 6.036 9.309 0.9669 0.3691 0.2664 +19390TIP3 OH213561 6.047 7.326 21.003 0.4032 0.3121 -0.3800 +19390TIP3 H113562 6.032 7.391 20.935 0.1839 0.0045 -0.6310 +19390TIP3 H213563 6.082 7.375 21.077 0.1215 0.7341 -0.5225 +19391TIP3 OH213564 4.873 9.842 19.891 -0.0165 0.1380 -0.5407 +19391TIP3 H113565 4.887 9.839 19.986 3.2748 -0.9931 -0.9094 +19391TIP3 H213566 4.799 9.783 19.876 -0.1544 -0.2065 1.2675 +19392TIP3 OH213567 10.166 2.912 23.305 -0.0058 -0.2630 0.4070 +19392TIP3 H113568 10.192 2.881 23.218 -1.0048 -1.9460 0.6616 +19392TIP3 H213569 10.070 2.913 23.302 -0.0571 -0.6765 1.5759 +19393TIP3 OH213570 11.552 4.849 0.927 0.0341 0.0264 0.5127 +19393TIP3 H113571 11.565 4.937 0.963 0.8681 -0.7484 2.2302 +19393TIP3 H213572 11.602 4.850 0.845 1.0149 0.8213 1.0834 +19394TIP3 OH213573 6.190 9.254 21.260 -0.2310 0.3760 0.2478 +19394TIP3 H113574 6.131 9.330 21.262 -0.2437 0.3695 0.1564 +19394TIP3 H213575 6.156 9.195 21.327 -1.3685 -0.3875 -0.9254 +19395TIP3 OH213576 4.532 1.504 2.970 -0.4205 0.6073 0.3948 +19395TIP3 H113577 4.473 1.435 2.939 0.2173 -0.4521 1.4530 +19395TIP3 H213578 4.619 1.465 2.963 -0.0578 1.2748 1.1221 +19396TIP3 OH213579 6.701 6.671 21.714 -0.3072 0.1407 0.6542 +19396TIP3 H113580 6.608 6.658 21.694 0.0900 -3.4127 0.6380 +19396TIP3 H213581 6.741 6.687 21.628 -0.8103 1.3377 0.6230 +19397TIP3 OH213582 0.337 0.748 3.312 0.1028 0.2718 0.5289 +19397TIP3 H113583 0.328 0.774 3.221 -0.8553 -0.4040 0.4153 +19397TIP3 H213584 0.335 0.830 3.361 2.6294 0.8317 -0.1479 +19398TIP3 OH213585 6.470 4.138 22.058 0.6116 0.2239 -0.7978 +19398TIP3 H113586 6.395 4.130 22.116 2.5675 -1.3214 1.7144 +19398TIP3 H213587 6.493 4.231 22.061 0.2307 0.2988 0.3585 +19399TIP3 OH213588 9.278 0.780 14.417 -0.5506 0.1522 0.3003 +19399TIP3 H113589 9.252 0.760 14.327 0.6032 1.3572 -0.3221 +19399TIP3 H213590 9.362 0.735 14.428 -0.1419 0.9389 0.3971 +19400TIP3 OH213591 5.452 3.981 9.187 0.2746 -0.5903 0.2204 +19400TIP3 H113592 5.541 4.000 9.218 -0.2930 1.8719 0.5478 +19400TIP3 H213593 5.396 4.041 9.237 -2.1792 -4.6467 2.9360 +19401TIP3 OH213594 8.219 5.023 20.138 0.5916 0.2268 0.1697 +19401TIP3 H113595 8.238 5.109 20.100 0.2245 0.1516 -0.1950 +19401TIP3 H213596 8.166 5.042 20.215 -0.8563 0.2631 -0.7945 +19402TIP3 OH213597 7.070 9.987 21.038 -0.2471 -0.4163 0.0816 +19402TIP3 H113598 7.044 9.990 20.946 0.2402 -0.0917 -0.0530 +19402TIP3 H213599 7.145 9.928 21.040 1.3296 1.4724 -0.1591 +19403TIP3 OH213600 3.724 6.654 20.716 0.1209 0.2005 -0.2181 +19403TIP3 H113601 3.661 6.614 20.656 1.2167 -0.7221 -0.8002 +19403TIP3 H213602 3.777 6.711 20.661 -1.1832 2.2640 0.5434 +19404TIP3 OH213603 3.420 0.213 21.383 0.2269 0.0213 0.4828 +19404TIP3 H113604 3.365 0.135 21.396 0.8389 -0.2652 1.4864 +19404TIP3 H213605 3.510 0.180 21.393 0.5286 0.7289 0.1581 +19405TIP3 OH213606 0.683 2.810 7.839 -0.2714 -0.3625 -0.5058 +19405TIP3 H113607 0.695 2.902 7.814 -0.0012 -0.6109 -1.3191 +19405TIP3 H213608 0.753 2.764 7.794 0.1767 -0.8525 0.6597 +19406TIP3 OH213609 9.913 10.705 22.582 -0.2049 0.1725 0.3381 +19406TIP3 H113610 9.973 10.697 22.656 0.9386 -0.2604 -0.6062 +19406TIP3 H213611 9.926 10.794 22.550 -0.1598 0.1182 0.2057 +19407TIP3 OH213612 3.498 4.063 19.205 0.3998 0.1193 0.0472 +19407TIP3 H113613 3.521 4.156 19.209 0.0142 0.2097 0.2793 +19407TIP3 H213614 3.417 4.061 19.154 0.2877 -0.0641 0.2299 +19408TIP3 OH213615 3.607 8.849 22.886 -0.1661 0.4541 -0.2085 +19408TIP3 H113616 3.608 8.858 22.982 0.1904 -0.2199 -0.1417 +19408TIP3 H213617 3.629 8.936 22.854 -2.7225 1.3583 0.2511 +19409TIP3 OH213618 7.276 1.240 1.573 0.4722 -0.3039 -1.0273 +19409TIP3 H113619 7.343 1.274 1.515 0.3199 -0.1971 -1.1423 +19409TIP3 H213620 7.215 1.313 1.584 0.1819 -0.5145 -1.2173 +19410TIP3 OH213621 1.521 3.430 19.516 -0.0675 -0.1550 0.0101 +19410TIP3 H113622 1.488 3.356 19.567 -0.8728 0.9811 1.1881 +19410TIP3 H213623 1.487 3.416 19.428 0.2208 -1.4463 0.0860 +19411TIP3 OH213624 5.583 4.146 3.767 -0.5951 -0.1025 -0.3610 +19411TIP3 H113625 5.520 4.207 3.728 -0.9959 -0.6255 -0.5384 +19411TIP3 H213626 5.651 4.137 3.700 -0.7222 -0.1397 -0.4857 +19412TIP3 OH213627 1.225 5.179 22.939 0.3053 -0.5329 0.2995 +19412TIP3 H113628 1.280 5.236 22.993 0.1111 -0.7436 0.7194 +19412TIP3 H213629 1.279 5.101 22.925 0.2663 -0.5760 0.3872 +19413TIP3 OH213630 1.608 10.398 22.578 0.1443 -0.7318 -0.1544 +19413TIP3 H113631 1.533 10.418 22.522 -0.3284 -1.3663 0.2378 +19413TIP3 H213632 1.615 10.473 22.637 -1.2042 -1.3698 0.8759 +19414TIP3 OH213633 7.967 3.127 1.602 0.2566 -0.0846 0.1534 +19414TIP3 H113634 7.944 3.112 1.694 -2.0922 3.7148 0.4238 +19414TIP3 H213635 7.898 3.082 1.553 0.3255 -0.3878 0.3321 +19415TIP3 OH213636 1.812 9.880 9.284 -0.2826 0.1557 0.2004 +19415TIP3 H113637 1.874 9.948 9.258 -0.9454 1.1618 1.1450 +19415TIP3 H213638 1.866 9.812 9.324 0.4330 -0.0941 -1.1284 +19416TIP3 OH213639 11.228 7.901 1.738 -0.1484 -0.1170 -0.4509 +19416TIP3 H113640 11.233 7.990 1.771 -0.3120 -0.3018 0.0770 +19416TIP3 H213641 11.310 7.860 1.766 0.2796 0.0869 -1.3616 +19417TIP3 OH213642 4.305 4.793 21.051 0.4251 -0.6745 -0.1103 +19417TIP3 H113643 4.364 4.730 21.009 -0.4773 -1.5478 -0.0922 +19417TIP3 H213644 4.318 4.874 21.001 -0.2369 -1.5327 -1.7562 +19418TIP3 OH213645 4.628 4.205 3.311 0.3633 -0.2392 -0.1393 +19418TIP3 H113646 4.614 4.262 3.387 -0.5459 -1.1805 0.4221 +19418TIP3 H213647 4.570 4.240 3.243 -1.0632 -1.1418 0.5742 +19419TIP3 OH213648 0.156 8.041 22.777 0.2405 -0.5093 0.2741 +19419TIP3 H113649 0.062 8.021 22.783 -0.1832 0.6497 -1.5809 +19419TIP3 H213650 0.177 8.081 22.861 -1.5414 1.3680 -0.0770 +19420TIP3 OH213651 4.326 4.532 19.361 -0.4346 0.8694 0.5344 +19420TIP3 H113652 4.410 4.515 19.404 -0.5420 -2.3137 -0.3000 +19420TIP3 H213653 4.264 4.540 19.433 -0.1452 -1.5823 1.1395 +19421TIP3 OH213654 5.848 3.517 3.841 -0.2530 -0.2268 0.1484 +19421TIP3 H113655 5.789 3.472 3.901 -1.7474 0.1313 -0.9882 +19421TIP3 H213656 5.794 3.584 3.799 0.9195 0.0095 -1.0641 +19422TIP3 OH213657 0.480 3.042 1.024 -0.3665 0.2570 0.2327 +19422TIP3 H113658 0.558 3.066 0.974 0.2040 -0.5399 0.7263 +19422TIP3 H213659 0.432 3.124 1.034 2.0090 1.5118 2.7780 +19423TIP3 OH213660 3.338 1.263 22.482 0.7725 -0.1815 0.2945 +19423TIP3 H113661 3.268 1.197 22.482 0.4958 0.0439 2.4379 +19423TIP3 H213662 3.417 1.214 22.463 0.0955 -0.4658 -2.0728 +19424TIP3 OH213663 10.891 1.711 20.842 0.6066 0.2794 -0.5888 +19424TIP3 H113664 10.814 1.656 20.860 0.5603 1.4508 3.9573 +19424TIP3 H213665 10.859 1.778 20.782 -1.8693 0.4900 0.8461 +19425TIP3 OH213666 0.345 11.642 21.877 0.5101 -0.2233 0.1636 +19425TIP3 H113667 0.268 11.674 21.832 0.7933 1.2914 0.6925 +19425TIP3 H213668 0.419 11.687 21.835 1.0070 -0.7807 0.4141 +19426TIP3 OH213669 1.063 9.966 3.346 -0.1219 -0.0507 0.0082 +19426TIP3 H113670 0.977 9.989 3.382 0.1411 0.0800 0.5651 +19426TIP3 H213671 1.073 9.873 3.367 -0.0176 -0.0025 0.1783 +19427TIP3 OH213672 6.097 7.077 2.441 -0.3639 0.0798 -0.1294 +19427TIP3 H113673 6.015 7.053 2.398 -0.4670 -0.6583 0.4586 +19427TIP3 H213674 6.140 6.993 2.460 0.9555 0.4819 -1.2326 +19428TIP3 OH213675 1.878 4.926 20.929 0.2420 0.3625 -0.0827 +19428TIP3 H113676 1.939 4.979 20.980 0.8944 -0.3197 -0.1335 +19428TIP3 H213677 1.927 4.846 20.909 -1.4018 -1.2254 1.8224 +19429TIP3 OH213678 6.447 4.789 2.017 -0.2000 0.0747 0.1040 +19429TIP3 H113679 6.378 4.809 1.954 0.6734 0.2680 -0.8126 +19429TIP3 H213680 6.476 4.875 2.047 0.3307 0.0293 -0.2757 +19430TIP3 OH213681 2.062 5.283 21.566 -0.1478 -0.4372 -0.2662 +19430TIP3 H113682 2.102 5.359 21.523 -3.3312 1.5695 0.0499 +19430TIP3 H213683 2.129 5.252 21.627 1.7395 1.2299 -1.3879 +19431TIP3 OH213684 4.310 4.905 2.658 -0.2878 -0.0242 -0.4881 +19431TIP3 H113685 4.278 4.902 2.568 -0.2940 -1.0713 -0.4554 +19431TIP3 H213686 4.364 4.827 2.668 0.6757 0.6809 0.0746 +19432TIP3 OH213687 6.749 8.445 3.844 -0.1034 0.5541 -0.1935 +19432TIP3 H113688 6.819 8.448 3.778 0.0473 3.1624 -0.0310 +19432TIP3 H213689 6.697 8.368 3.820 1.3339 0.0302 -1.8804 +19433TIP3 OH213690 1.647 0.473 0.971 0.5294 -0.3228 -0.0373 +19433TIP3 H113691 1.715 0.537 0.949 -0.0816 0.5194 0.4740 +19433TIP3 H213692 1.566 0.515 0.943 0.2147 -1.3849 -0.7865 +19434TIP3 OH213693 1.602 7.749 19.783 -0.6030 -0.0026 0.3091 +19434TIP3 H113694 1.525 7.716 19.737 -0.5329 -1.2506 1.0294 +19434TIP3 H213695 1.673 7.691 19.755 -0.5306 -0.7043 1.8223 +19435TIP3 OH213696 3.660 9.956 8.295 0.1181 -0.3041 0.0950 +19435TIP3 H113697 3.660 10.036 8.347 0.6910 0.5875 -1.2173 +19435TIP3 H213698 3.568 9.930 8.290 -0.1962 0.8362 -0.2897 +19436TIP3 OH213699 6.064 0.453 7.847 0.5805 0.1755 0.2839 +19436TIP3 H113700 6.124 0.527 7.838 -0.4051 1.1837 1.5958 +19436TIP3 H213701 5.978 0.493 7.862 -0.4290 -1.2363 -1.3583 +19437TIP3 OH213702 7.319 4.320 5.687 0.0345 -0.1389 -0.0677 +19437TIP3 H113703 7.231 4.358 5.686 0.4830 0.9160 -0.9638 +19437TIP3 H213704 7.326 4.278 5.773 -1.0905 0.3588 0.2822 +19438TIP3 OH213705 8.515 10.117 3.862 -0.5383 -0.7060 0.3683 +19438TIP3 H113706 8.510 10.201 3.908 -0.1744 -0.0290 -0.7803 +19438TIP3 H213707 8.537 10.053 3.930 1.7555 0.5278 0.8719 +19439TIP3 OH213708 9.225 8.979 1.379 -0.4141 -0.5600 -0.0342 +19439TIP3 H113709 9.229 8.890 1.345 -2.7363 -0.3509 -1.0641 +19439TIP3 H213710 9.173 8.972 1.459 -1.3143 -0.0558 -0.5566 +19440TIP3 OH213711 9.510 3.358 22.109 0.2737 -0.0467 -0.0674 +19440TIP3 H113712 9.553 3.350 22.194 0.9784 -0.3073 -0.4398 +19440TIP3 H213713 9.491 3.452 22.100 1.7255 0.2512 -0.3432 +19441TIP3 OH213714 4.909 5.748 14.760 -0.0613 0.3033 0.2932 +19441TIP3 H113715 4.972 5.820 14.767 -1.7161 1.9894 -0.8347 +19441TIP3 H213716 4.922 5.714 14.671 -0.0025 -0.0686 0.4452 +19442TIP3 OH213717 0.959 10.287 21.434 0.4172 0.3013 0.0213 +19442TIP3 H113718 0.891 10.302 21.369 0.9361 1.5877 -0.2621 +19442TIP3 H213719 0.959 10.192 21.448 -2.9024 0.3866 1.6489 +19443TIP3 OH213720 7.031 7.056 14.381 0.1039 0.4057 -0.9819 +19443TIP3 H113721 7.024 7.122 14.450 0.6749 0.7608 -1.2495 +19443TIP3 H213722 7.017 6.973 14.426 -1.0056 0.7274 -0.7073 +19444TIP3 OH213723 10.632 11.041 22.571 0.0107 -0.5775 -0.1789 +19444TIP3 H113724 10.552 11.071 22.529 -1.5783 -2.5322 1.2437 +19444TIP3 H213725 10.670 10.978 22.509 -1.3990 -2.1435 0.4633 +19445TIP3 OH213726 10.944 3.613 1.378 -0.6606 -0.3181 -0.0302 +19445TIP3 H113727 10.905 3.590 1.462 -1.3261 0.4946 -0.1076 +19445TIP3 H213728 10.908 3.699 1.357 -0.8199 -0.6821 -1.3377 +19446TIP3 OH213729 4.875 1.589 0.435 0.7858 -0.4456 0.1415 +19446TIP3 H113730 4.965 1.567 0.413 0.4076 -1.2826 -0.6571 +19446TIP3 H213731 4.824 1.563 0.358 -0.4910 -2.6779 1.6016 +19447TIP3 OH213732 6.617 7.300 11.665 -0.2141 -0.0063 0.0811 +19447TIP3 H113733 6.706 7.325 11.639 0.1204 -1.4559 -0.2614 +19447TIP3 H213734 6.564 7.377 11.646 0.8210 0.5681 -0.5844 +19448TIP3 OH213735 2.001 7.023 21.432 0.0136 0.3350 0.3011 +19448TIP3 H113736 1.973 7.108 21.464 0.0964 0.9781 -1.2199 +19448TIP3 H213737 2.097 7.025 21.437 0.0086 0.2454 0.4532 +19449TIP3 OH213738 4.948 0.977 1.460 0.1064 0.7940 0.2793 +19449TIP3 H113739 4.885 1.019 1.402 3.3295 2.8395 -2.1184 +19449TIP3 H213740 4.934 1.017 1.546 -1.6167 1.3500 -0.2368 +19450TIP3 OH213741 5.562 5.779 0.354 0.6195 0.1038 0.1815 +19450TIP3 H113742 5.634 5.783 0.291 1.5172 -1.0312 1.0930 +19450TIP3 H213743 5.600 5.808 0.436 -0.2563 0.5309 0.4459 +19451TIP3 OH213744 9.292 2.975 0.275 0.0097 0.7081 0.6505 +19451TIP3 H113745 9.202 2.974 0.306 -0.3104 -0.5175 -0.2516 +19451TIP3 H213746 9.287 2.947 0.183 1.4247 -0.6802 0.9538 +19452TIP3 OH213747 4.833 9.199 0.277 0.4330 -0.2891 -0.1882 +19452TIP3 H113748 4.825 9.293 0.292 0.2340 -0.3596 0.1492 +19452TIP3 H213749 4.922 9.177 0.307 0.2232 -0.3360 0.4190 +19453TIP3 OH213750 2.204 3.565 3.187 -0.3870 -0.1232 0.4493 +19453TIP3 H113751 2.116 3.568 3.152 -1.7955 -1.5396 3.4819 +19453TIP3 H213752 2.205 3.631 3.257 1.4445 0.8222 -0.3818 +19454TIP3 OH213753 3.832 2.389 19.863 0.1077 0.5667 -0.5348 +19454TIP3 H113754 3.852 2.467 19.812 1.9466 1.3358 1.2502 +19454TIP3 H213755 3.754 2.412 19.913 0.3105 1.0606 -0.4397 +19455TIP3 OH213756 7.310 8.227 22.788 0.0004 -0.0216 0.4861 +19455TIP3 H113757 7.330 8.215 22.695 -0.2116 4.7073 -0.4165 +19455TIP3 H213758 7.215 8.225 22.792 -0.1065 1.8045 0.0739 +19456TIP3 OH213759 3.995 10.313 1.138 0.1296 0.2851 0.1805 +19456TIP3 H113760 3.968 10.319 1.047 0.5621 -2.8077 -0.2869 +19456TIP3 H213761 4.091 10.306 1.134 0.3097 1.8021 1.0547 +19457TIP3 OH213762 7.745 3.681 21.885 0.3465 0.1231 -0.9245 +19457TIP3 H113763 7.802 3.711 21.956 -0.1610 1.0551 -0.9037 +19457TIP3 H213764 7.741 3.586 21.897 0.0389 0.2890 0.4656 +19458TIP3 OH213765 11.002 6.788 22.052 -0.4418 -0.4618 0.0853 +19458TIP3 H113766 11.022 6.703 22.014 0.6645 0.5247 -1.6658 +19458TIP3 H213767 11.070 6.802 22.118 0.7028 -0.0638 -1.1212 +19459TIP3 OH213768 9.716 2.976 2.529 0.4858 0.2405 0.2157 +19459TIP3 H113769 9.654 2.971 2.602 -0.6483 -0.1476 -0.7343 +19459TIP3 H213770 9.801 2.990 2.570 -0.1776 0.3935 1.5836 +19460TIP3 OH213771 2.622 6.740 3.506 -0.4575 0.2128 0.2659 +19460TIP3 H113772 2.564 6.783 3.568 -0.9486 -0.8523 0.5638 +19460TIP3 H213773 2.604 6.646 3.516 0.2728 -0.0500 -0.6668 +19461TIP3 OH213774 10.490 7.442 3.593 -0.3403 0.2798 0.2242 +19461TIP3 H113775 10.536 7.493 3.525 -0.7680 -0.7391 -0.8691 +19461TIP3 H213776 10.547 7.449 3.669 1.4318 -0.5361 -0.9471 +19462TIP3 OH213777 6.396 10.347 22.822 -0.4216 0.0392 -0.5968 +19462TIP3 H113778 6.398 10.323 22.915 0.8750 0.2267 -0.5583 +19462TIP3 H213779 6.410 10.265 22.776 -3.1353 -0.4343 -0.7518 +19463TIP3 OH213780 2.079 9.296 1.682 -0.0494 0.3523 0.3061 +19463TIP3 H113781 2.172 9.312 1.702 0.2808 -2.0601 0.9896 +19463TIP3 H213782 2.080 9.270 1.590 0.1074 -0.6180 0.5720 +19464TIP3 OH213783 10.973 3.754 21.164 0.2299 -0.2649 0.1444 +19464TIP3 H113784 10.920 3.828 21.136 -0.5053 -0.7474 0.2412 +19464TIP3 H213785 11.018 3.784 21.242 -2.0967 -0.7487 1.7707 +19465TIP3 OH213786 0.554 2.968 0.118 0.1941 0.3177 -1.0091 +19465TIP3 H113787 0.504 2.910 0.175 2.1298 -0.6245 -0.1692 +19465TIP3 H213788 0.509 2.964 0.034 -1.4623 0.0182 -0.1597 +19466TIP3 OH213789 9.686 5.830 2.023 0.4857 -1.0804 -0.4543 +19466TIP3 H113790 9.612 5.773 2.002 -0.8068 -1.2188 3.6148 +19466TIP3 H213791 9.736 5.781 2.087 2.5184 0.2225 -0.9584 +19467TIP3 OH213792 9.751 5.127 2.477 -0.3691 0.2887 0.3699 +19467TIP3 H113793 9.792 5.188 2.417 0.3264 -0.7575 -0.2460 +19467TIP3 H213794 9.787 5.149 2.563 -0.1959 0.7869 0.1700 +19468TIP3 OH213795 4.949 7.772 0.222 -0.1096 0.1211 -0.1846 +19468TIP3 H113796 5.003 7.850 0.212 1.2078 -0.8968 -1.4692 +19468TIP3 H213797 5.011 7.699 0.221 -1.4508 -1.0810 -1.2629 +19469TIP3 OH213798 7.055 0.897 0.804 -0.0210 0.0273 -0.4045 +19469TIP3 H113799 6.995 0.838 0.849 -0.6789 0.3586 -0.8352 +19469TIP3 H213800 7.063 0.973 0.862 1.2383 -0.6844 0.3987 +19470TIP3 OH213801 8.217 4.202 0.930 0.5505 -0.5595 -0.1119 +19470TIP3 H113802 8.281 4.139 0.896 -0.0565 -0.3205 -1.7692 +19470TIP3 H213803 8.266 4.284 0.936 0.6969 -0.6339 -0.2781 +19471TIP3 OH213804 7.879 9.312 22.727 0.4072 0.2005 -0.0213 +19471TIP3 H113805 7.964 9.350 22.747 0.0383 -0.2843 2.8404 +19471TIP3 H213806 7.894 9.218 22.725 -0.2772 0.0052 2.0529 +19472TIP3 OH213807 1.687 0.351 21.003 -0.3530 0.5233 -0.1807 +19472TIP3 H113808 1.735 0.296 21.065 -0.2629 -1.4960 -1.9382 +19472TIP3 H213809 1.754 0.385 20.945 -0.5455 1.6574 0.2377 +19473TIP3 OH213810 4.489 7.478 2.909 0.2151 -0.1418 -0.0279 +19473TIP3 H113811 4.433 7.543 2.866 0.6550 0.4704 0.3066 +19473TIP3 H213812 4.435 7.399 2.913 0.3778 -0.4233 -2.2489 +19474TIP3 OH213813 10.406 4.048 4.370 0.5771 -0.4127 0.2350 +19474TIP3 H113814 10.450 3.994 4.304 1.9840 -0.4232 1.1301 +19474TIP3 H213815 10.315 4.053 4.341 0.4703 -2.9336 -0.1050 +19475TIP3 OH213816 0.309 9.491 20.151 0.0631 0.1509 -0.1301 +19475TIP3 H113817 0.348 9.454 20.072 0.0032 -1.7472 0.6583 +19475TIP3 H213818 0.364 9.459 20.223 -1.1392 -0.0221 0.7530 +19476TIP3 OH213819 6.825 10.457 4.056 -0.0644 0.3356 0.5899 +19476TIP3 H113820 6.895 10.522 4.063 0.5111 -0.0921 -0.8289 +19476TIP3 H213821 6.787 10.471 3.969 -0.4597 -0.6975 0.5770 +19477TIP3 OH213822 10.397 0.092 22.503 0.0135 0.2050 -0.0002 +19477TIP3 H113823 10.348 0.027 22.553 0.0532 0.9660 1.0537 +19477TIP3 H213824 10.391 0.172 22.555 0.7314 0.8098 -0.8230 +19478TIP3 OH213825 2.392 6.690 0.648 0.4003 -0.0638 -0.3861 +19478TIP3 H113826 2.444 6.714 0.724 -0.1779 1.3959 -0.4220 +19478TIP3 H213827 2.344 6.612 0.675 3.3972 -2.1922 -0.7377 +19479TIP3 OH213828 5.119 5.833 21.883 -0.0341 -0.4689 -0.1141 +19479TIP3 H113829 5.197 5.855 21.832 -0.4436 -0.5887 -0.8122 +19479TIP3 H213830 5.151 5.822 21.972 0.5371 0.7512 -0.1520 +19480TIP3 OH213831 11.202 8.017 12.392 0.0394 0.5005 0.3309 +19480TIP3 H113832 11.131 8.003 12.329 0.4808 1.7896 -0.5000 +19480TIP3 H213833 11.281 7.990 12.345 0.1026 -1.2843 1.3827 +19481TIP3 OH213834 0.749 3.526 21.829 -0.7584 -0.2396 -0.8588 +19481TIP3 H113835 0.727 3.433 21.817 1.1058 -0.8246 -0.0808 +19481TIP3 H213836 0.761 3.560 21.741 1.0897 -1.4394 -1.1286 +19482TIP3 OH213837 2.604 6.278 0.809 0.0667 -0.6982 0.3941 +19482TIP3 H113838 2.568 6.269 0.898 -1.4464 -0.2579 -0.1479 +19482TIP3 H213839 2.577 6.198 0.765 0.4423 -0.7150 0.1934 +19483TIP3 OH213840 3.379 5.163 22.812 -0.2526 0.2942 0.2770 +19483TIP3 H113841 3.434 5.162 22.734 1.3484 0.4370 1.3535 +19483TIP3 H213842 3.385 5.075 22.847 0.3767 0.6535 1.1130 +19484TIP3 OH213843 8.132 8.308 1.374 0.3691 -0.2145 -0.1763 +19484TIP3 H113844 8.050 8.288 1.328 1.1591 -1.1231 -1.2311 +19484TIP3 H213845 8.141 8.403 1.366 -0.2873 -0.1751 -0.5426 +19485TIP3 OH213846 6.049 2.384 3.169 -0.3609 -0.2991 0.1582 +19485TIP3 H113847 5.980 2.337 3.123 -0.1991 0.6662 -1.1390 +19485TIP3 H213848 6.041 2.475 3.138 -0.1726 0.3769 1.9881 +19486TIP3 OH213849 5.499 9.264 22.257 0.4434 -0.5914 0.1318 +19486TIP3 H113850 5.547 9.307 22.187 0.6178 0.3485 0.8214 +19486TIP3 H213851 5.418 9.314 22.266 0.4224 -0.7001 0.6043 +19487TIP3 OH213852 7.489 11.031 22.879 0.6647 0.3235 0.3085 +19487TIP3 H113853 7.420 10.995 22.823 0.2781 -0.4023 1.2179 +19487TIP3 H213854 7.451 11.111 22.916 0.2892 -0.0749 0.8065 +19488TIP3 OH213855 2.361 9.549 22.449 -0.4374 0.1622 0.0052 +19488TIP3 H113856 2.367 9.487 22.376 -0.3832 0.6649 -0.4248 +19488TIP3 H213857 2.305 9.505 22.513 0.4664 -0.7860 0.1751 +19489TIP3 OH213858 5.823 2.013 13.176 0.0232 0.1380 0.0567 +19489TIP3 H113859 5.863 2.093 13.143 -0.8163 0.2332 -0.7751 +19489TIP3 H213860 5.734 2.014 13.141 -0.0842 -1.0300 0.2423 +19490TIP3 OH213861 5.451 4.689 2.180 -0.1398 0.0227 0.3330 +19490TIP3 H113862 5.439 4.761 2.117 -2.1057 -1.6050 -1.2851 +19490TIP3 H213863 5.421 4.726 2.263 0.5852 1.5870 -0.0436 +19491TIP3 OH213864 3.793 2.976 2.998 -0.4080 -0.0786 0.2378 +19491TIP3 H113865 3.813 2.934 3.082 -2.6735 -0.9997 0.3763 +19491TIP3 H213866 3.727 3.041 3.019 -0.4494 0.2006 -0.7236 +19492TIP3 OH213867 10.174 4.230 2.754 0.5758 0.2255 -0.2795 +19492TIP3 H113868 10.115 4.214 2.680 -0.4513 2.0638 0.1086 +19492TIP3 H213869 10.122 4.278 2.817 2.3275 1.3983 0.3422 +19493TIP3 OH213870 9.384 6.193 7.075 -0.0344 0.1200 -0.3392 +19493TIP3 H113871 9.402 6.104 7.105 -0.9201 0.3205 0.8882 +19493TIP3 H213872 9.468 6.237 7.080 0.2290 -0.3992 -0.0164 +19494TIP3 OH213873 8.798 0.366 0.763 -0.2602 0.3415 0.6498 +19494TIP3 H113874 8.709 0.337 0.786 -0.6147 0.8019 -0.0763 +19494TIP3 H213875 8.849 0.285 0.758 -0.6338 0.0697 1.0783 +19495TIP3 OH213876 0.742 2.931 13.283 -0.0915 0.3159 -0.4974 +19495TIP3 H113877 0.769 2.942 13.192 2.4048 -0.2790 0.0866 +19495TIP3 H213878 0.795 2.994 13.331 2.0732 -2.3479 0.9663 +19496TIP3 OH213879 0.928 3.278 21.252 0.5586 0.2915 -0.2928 +19496TIP3 H113880 1.014 3.241 21.270 0.7898 0.8914 -0.1255 +19496TIP3 H213881 0.932 3.367 21.288 -0.0488 0.4060 -0.4922 +19497TIP3 OH213882 2.199 11.655 2.045 -0.8602 -0.3123 0.0856 +19497TIP3 H113883 2.266 11.640 1.978 0.7522 1.5188 1.1659 +19497TIP3 H213884 2.213 11.586 2.110 -0.1483 -0.0818 0.1861 +19498TIP3 OH213885 2.551 2.601 1.952 0.1934 -0.4079 -0.3599 +19498TIP3 H113886 2.608 2.635 2.022 0.1668 1.1844 -1.0728 +19498TIP3 H213887 2.463 2.605 1.989 0.2680 -0.3646 -0.1845 +19499TIP3 OH213888 3.787 9.077 1.111 -0.1834 0.8402 -0.3634 +19499TIP3 H113889 3.792 8.982 1.102 -0.6080 0.7521 0.2694 +19499TIP3 H213890 3.826 9.094 1.197 0.0901 1.2565 -0.5710 +19500TIP3 OH213891 0.952 10.832 22.414 -0.2431 -0.1191 -0.6241 +19500TIP3 H113892 0.918 10.748 22.444 0.8858 -0.5456 -0.5064 +19500TIP3 H213893 0.968 10.882 22.494 -1.5971 0.5151 -0.7100 +19501TIP3 OH213894 11.453 7.162 22.630 0.1431 0.4010 -0.1393 +19501TIP3 H113895 11.516 7.095 22.600 -0.4213 -0.3019 0.2162 +19501TIP3 H213896 11.498 7.245 22.615 1.4839 -0.1159 0.8297 +19502TIP3 OH213897 11.438 9.742 12.084 -0.1806 -0.1456 -0.7782 +19502TIP3 H113898 11.506 9.675 12.076 0.2326 0.2356 -0.5265 +19502TIP3 H213899 11.446 9.795 12.005 0.7640 0.7514 -0.1153 +19503TIP3 OH213900 1.569 5.796 3.399 -0.1580 0.6505 -0.2357 +19503TIP3 H113901 1.640 5.821 3.458 0.5355 -0.9959 -0.2961 +19503TIP3 H213902 1.609 5.795 3.312 0.0667 -1.2058 -0.1590 +19504TIP3 OH213903 11.160 3.766 20.845 -0.2817 -0.7987 0.1109 +19504TIP3 H113904 11.157 3.859 20.823 -0.8771 -1.1247 -1.2904 +19504TIP3 H213905 11.215 3.761 20.923 -0.5294 0.7605 0.4077 +19505TIP3 OH213906 4.409 1.241 1.497 -0.0299 0.0200 0.1565 +19505TIP3 H113907 4.455 1.168 1.538 -1.2556 -1.0664 -0.3163 +19505TIP3 H213908 4.436 1.318 1.546 2.7201 -0.4467 -0.4553 +19506TIP3 OH213909 2.919 3.610 19.530 0.2291 0.2890 -0.3383 +19506TIP3 H113910 2.949 3.525 19.497 1.3881 0.9918 -1.1533 +19506TIP3 H213911 2.859 3.642 19.462 -0.4779 -0.0018 0.1276 +19507TIP3 OH213912 2.177 4.762 23.115 -0.2443 0.5917 0.0612 +19507TIP3 H113913 2.114 4.690 23.120 -0.3740 0.6672 -0.4106 +19507TIP3 H213914 2.254 4.723 23.073 -0.1398 0.6116 0.2327 +19508TIP3 OH213915 4.450 1.825 21.516 -0.0840 -0.0759 -0.2638 +19508TIP3 H113916 4.370 1.803 21.565 -1.1998 0.4871 -1.7471 +19508TIP3 H213917 4.424 1.897 21.459 0.2337 -2.4584 -3.7712 +19509TIP3 OH213918 1.547 4.180 13.587 0.0254 -0.3149 -0.0371 +19509TIP3 H113919 1.609 4.244 13.621 -0.2580 -1.1540 2.2155 +19509TIP3 H213920 1.493 4.228 13.525 2.2085 0.6896 -1.2837 +19510TIP3 OH213921 11.498 9.469 13.909 -0.3723 0.4012 -0.4790 +19510TIP3 H113922 11.548 9.409 13.855 0.3518 0.4092 0.1740 +19510TIP3 H213923 11.406 9.448 13.890 -0.1341 0.2320 -1.4994 +19511TIP3 OH213924 5.988 10.062 21.737 -0.0555 0.3999 0.0044 +19511TIP3 H113925 5.981 10.127 21.807 -1.2237 -0.2655 0.5368 +19511TIP3 H213926 5.908 10.073 21.686 -0.3520 -0.7096 0.1983 +19512TIP3 OH213927 6.915 1.083 0.331 -0.2353 0.4676 0.2802 +19512TIP3 H113928 6.878 1.016 0.387 0.5124 0.9049 1.3339 +19512TIP3 H213929 6.973 1.035 0.272 2.1656 0.3225 2.5582 +19513TIP3 OH213930 4.978 0.285 22.764 0.1493 0.0507 0.8465 +19513TIP3 H113931 4.990 0.197 22.727 -0.5149 -0.0051 0.7620 +19513TIP3 H213932 5.067 0.314 22.785 0.3542 -0.7416 1.1076 +19514TIP3 OH213933 6.593 5.884 3.002 0.4678 -0.0846 -0.2564 +19514TIP3 H113934 6.637 5.932 2.933 -1.7963 0.5175 -1.3550 +19514TIP3 H213935 6.502 5.912 2.998 -0.0400 -1.1105 2.0434 +19515TIP3 OH213936 3.596 10.233 3.190 -0.7522 -0.0271 -0.1195 +19515TIP3 H113937 3.538 10.168 3.230 -0.0049 -0.2673 0.5986 +19515TIP3 H213938 3.674 10.234 3.246 1.1718 -1.7522 -2.5450 +19516TIP3 OH213939 2.841 6.668 1.065 -0.3523 -0.3150 0.0866 +19516TIP3 H113940 2.824 6.638 1.154 0.5077 0.0410 0.3728 +19516TIP3 H213941 2.818 6.593 1.010 -0.3896 -0.7114 0.6350 +19517TIP3 OH213942 4.667 10.741 9.446 0.2220 -0.6393 0.3951 +19517TIP3 H113943 4.702 10.816 9.398 -0.4165 -1.7688 -1.9905 +19517TIP3 H213944 4.635 10.778 9.528 -1.3864 1.9876 -1.2550 +19518TIP3 OH213945 8.476 4.427 23.506 0.4894 -0.3523 0.1707 +19518TIP3 H113946 8.454 4.402 23.416 1.0118 -1.5787 0.3752 +19518TIP3 H213947 8.406 4.489 23.531 -0.4545 -1.0781 -0.5865 +19519TIP3 OH213948 4.619 5.600 8.307 0.0346 0.7529 -0.2159 +19519TIP3 H113949 4.688 5.629 8.366 -1.7997 1.1658 1.8646 +19519TIP3 H213950 4.619 5.504 8.316 -0.4925 0.8311 0.8490 +19520TIP3 OH213951 9.527 11.579 1.374 -0.1561 -0.8858 0.0795 +19520TIP3 H113952 9.530 11.576 1.470 -0.3706 -1.4393 0.0715 +19520TIP3 H213953 9.455 11.521 1.350 0.6769 -1.7125 -0.4699 +19521TIP3 OH213954 8.641 4.190 21.415 0.1118 -0.3277 0.2144 +19521TIP3 H113955 8.615 4.113 21.466 -0.5075 0.2965 0.8668 +19521TIP3 H213956 8.729 4.169 21.382 -0.1283 -1.3834 0.2251 +19522TIP3 OH213957 9.022 2.912 22.049 0.0927 0.0335 -0.0228 +19522TIP3 H113958 8.930 2.907 22.023 -0.6922 1.4945 2.1919 +19522TIP3 H213959 9.051 2.821 22.053 -1.1583 -0.4428 -0.9956 +19523TIP3 OH213960 5.043 4.920 21.977 -0.6886 0.2999 -0.4193 +19523TIP3 H113961 5.050 4.969 21.895 1.7673 0.3435 -0.2614 +19523TIP3 H213962 5.091 4.973 22.040 0.3679 -1.3352 0.2142 +19524TIP3 OH213963 10.220 3.655 20.616 -0.0782 -0.0097 0.4899 +19524TIP3 H113964 10.124 3.652 20.620 -0.0454 -1.1806 0.6714 +19524TIP3 H213965 10.241 3.617 20.531 0.1212 3.7839 -1.3839 +19525TIP3 OH213966 8.010 9.814 15.178 0.8316 0.2492 0.0401 +19525TIP3 H113967 7.929 9.790 15.222 -0.6223 0.0697 -2.5508 +19525TIP3 H213968 8.034 9.899 15.216 -0.4918 0.2459 0.9412 +19526TIP3 OH213969 11.329 5.122 2.227 0.4490 0.6728 0.0262 +19526TIP3 H113970 11.375 5.105 2.145 -1.4950 -0.4222 -0.9290 +19526TIP3 H213971 11.264 5.189 2.205 -0.3322 0.1110 0.5449 +19527TIP3 OH213972 0.363 2.802 21.095 0.1170 0.2695 -0.3446 +19527TIP3 H113973 0.350 2.883 21.046 -0.8461 1.2449 1.4101 +19527TIP3 H213974 0.456 2.783 21.087 0.1465 0.8886 -1.7532 +19528TIP3 OH213975 4.346 1.627 0.747 0.4235 -0.7960 0.1117 +19528TIP3 H113976 4.337 1.617 0.652 0.7968 0.0923 -0.0230 +19528TIP3 H213977 4.284 1.564 0.783 -1.1321 0.1973 -0.7353 +19529TIP3 OH213978 4.416 5.037 21.977 -0.8480 0.7746 -0.4270 +19529TIP3 H113979 4.505 5.011 22.001 -0.9524 1.4449 0.7270 +19529TIP3 H213980 4.365 5.029 22.057 -1.2238 2.9874 -0.3784 +19530TIP3 OH213981 6.899 9.928 3.361 -0.3500 -0.5617 -0.5893 +19530TIP3 H113982 6.918 9.837 3.386 -0.8450 -0.6439 -0.5195 +19530TIP3 H213983 6.977 9.955 3.312 -0.2794 -1.0815 -0.7693 +19531TIP3 OH213984 9.263 11.277 21.201 0.0646 0.8170 0.0646 +19531TIP3 H113985 9.208 11.242 21.271 0.4721 -1.1440 -0.5377 +19531TIP3 H213986 9.349 11.287 21.241 0.6261 -1.5473 -0.4190 +19532TIP3 OH213987 10.244 2.233 23.381 -0.0528 0.1568 0.5076 +19532TIP3 H113988 10.281 2.273 23.302 0.2844 0.4245 0.7930 +19532TIP3 H213989 10.320 2.217 23.437 -0.3120 0.1836 0.8715 +19533TIP3 OH213990 9.344 6.862 14.082 -0.6447 -0.5203 -0.5030 +19533TIP3 H113991 9.434 6.832 14.076 -0.0479 0.3518 2.4424 +19533TIP3 H213992 9.341 6.941 14.028 -0.1962 -1.5548 -2.1005 +19534TIP3 OH213993 3.953 4.577 23.335 -0.6890 -0.5747 0.0455 +19534TIP3 H113994 4.023 4.567 23.399 -0.1631 -1.8336 -0.6949 +19534TIP3 H213995 3.928 4.669 23.341 -0.3358 -0.5670 1.7202 +19535TIP3 OH213996 10.465 10.298 19.696 -0.2926 -0.4321 -0.3870 +19535TIP3 H113997 10.491 10.390 19.690 2.4801 -1.1577 -1.1724 +19535TIP3 H213998 10.372 10.297 19.674 -0.1746 2.0891 -1.2729 +19536TIP3 OH213999 3.864 6.604 21.060 -0.4121 -0.1070 0.8963 +19536TIP3 H114000 3.816 6.680 21.027 -0.5642 -0.5894 -0.0325 +19536TIP3 H214001 3.816 6.529 21.027 0.3653 -0.6055 0.8669 +19537TIP3 OH214002 0.609 7.789 14.037 -0.2279 0.6475 0.1693 +19537TIP3 H114003 0.629 7.839 13.958 -1.4261 -1.2941 -1.4614 +19537TIP3 H214004 0.515 7.768 14.029 0.2758 -2.1997 0.4690 +19538TIP3 OH214005 2.106 5.867 23.521 -0.5735 -0.0674 0.0535 +19538TIP3 H114006 2.036 5.810 23.492 -0.9963 0.5903 -0.2467 +19538TIP3 H214007 2.090 5.950 23.476 0.4083 0.0837 -0.0412 +19539TIP3 OH214008 0.494 5.349 1.231 0.3149 0.2996 0.0710 +19539TIP3 H114009 0.534 5.287 1.292 0.3824 0.4441 0.1725 +19539TIP3 H214010 0.426 5.298 1.186 0.6195 0.0494 -0.1131 +19540TIP3 OH214011 6.213 9.066 22.533 0.2951 0.6528 0.5797 +19540TIP3 H114012 6.202 9.084 22.440 0.1947 -0.9523 0.2574 +19540TIP3 H214013 6.126 9.079 22.570 0.1507 0.5112 0.2963 +19541TIP3 OH214014 11.694 5.456 8.602 -0.0943 -0.0644 -0.4473 +19541TIP3 H114015 11.620 5.422 8.551 -1.4484 3.5777 -1.2287 +19541TIP3 H214016 11.750 5.500 8.537 -0.3907 2.2620 0.7526 +19542TIP3 OH214017 9.593 3.519 20.653 -0.1994 -0.1110 0.1903 +19542TIP3 H114018 9.529 3.516 20.583 0.6252 1.0874 -0.6576 +19542TIP3 H214019 9.593 3.430 20.690 -1.1803 -0.5540 -0.8349 +19543TIP3 OH214020 7.279 9.001 22.689 0.0885 0.2774 0.3085 +19543TIP3 H114021 7.319 8.994 22.603 -0.9221 -2.6266 -0.0429 +19543TIP3 H214022 7.196 9.047 22.674 -0.5008 -0.9840 -0.4961 +19544TIP3 OH214023 3.556 3.637 20.482 -0.2928 0.0365 0.2568 +19544TIP3 H114024 3.627 3.599 20.430 -0.2602 -3.1641 2.3906 +19544TIP3 H214025 3.483 3.645 20.419 1.2231 1.2815 -1.4349 +19545TIP3 OH214026 2.204 2.533 2.344 -0.0883 0.0303 0.3652 +19545TIP3 H114027 2.184 2.447 2.307 -0.3924 0.3789 -0.2976 +19545TIP3 H214028 2.249 2.514 2.427 0.1976 -0.7606 0.0365 +19546TIP3 OH214029 5.685 2.964 10.259 0.2050 0.0318 0.2532 +19546TIP3 H114030 5.634 2.883 10.253 -1.0215 0.7724 0.2882 +19546TIP3 H214031 5.680 3.003 10.172 -1.0058 1.0878 0.7567 +19547TIP3 OH214032 7.748 5.772 0.926 0.1841 -0.8449 0.3464 +19547TIP3 H114033 7.790 5.687 0.911 1.4437 -0.2948 0.6423 +19547TIP3 H214034 7.752 5.784 1.021 -2.9016 -1.8760 0.7095 +19548TIP3 OH214035 11.626 4.799 21.941 -0.4726 -0.0087 -0.5141 +19548TIP3 H114036 11.605 4.860 21.870 1.9775 -1.2378 -2.4340 +19548TIP3 H214037 11.713 4.825 21.970 -1.1005 -0.0559 1.5458 +19549TIP3 OH214038 0.493 7.323 22.757 -0.2627 -0.7273 0.3005 +19549TIP3 H114039 0.475 7.351 22.846 -0.1876 0.4266 -0.0328 +19549TIP3 H214040 0.563 7.258 22.765 -0.1605 -0.5223 1.0624 +19550TIP3 OH214041 3.461 7.120 1.502 0.3951 -0.3467 -0.4797 +19550TIP3 H114042 3.417 7.039 1.525 1.5403 -1.0174 -0.5473 +19550TIP3 H214043 3.417 7.187 1.553 2.1648 -1.6241 3.0450 +19551TIP3 OH214044 9.935 11.478 12.917 0.5616 -0.2994 -0.2609 +19551TIP3 H114045 9.896 11.417 12.854 -0.9578 0.9191 -0.5604 +19551TIP3 H214046 9.945 11.559 12.868 -0.1089 0.5019 0.8848 +19552TIP3 OH214047 9.711 5.896 3.819 0.3826 -0.1171 -0.3214 +19552TIP3 H114048 9.617 5.899 3.802 -0.2121 1.4865 2.6830 +19552TIP3 H214049 9.723 5.818 3.873 0.5478 0.3479 0.3255 +19553TIP3 OH214050 5.656 6.653 12.548 -0.0819 -0.0147 0.2003 +19553TIP3 H114051 5.735 6.600 12.563 -0.5783 -1.1013 -0.8551 +19553TIP3 H214052 5.645 6.703 12.629 1.8266 0.3635 0.2737 +19554TIP3 OH214053 2.465 10.001 2.307 0.2981 0.5055 0.1945 +19554TIP3 H114054 2.408 10.035 2.238 1.0018 -1.3046 -1.3638 +19554TIP3 H214055 2.550 9.989 2.265 0.5545 -1.3887 1.1101 +19555TIP3 OH214056 5.576 0.988 2.727 0.0278 0.0065 -0.5287 +19555TIP3 H114057 5.632 0.947 2.794 2.2212 0.4285 -2.0018 +19555TIP3 H214058 5.544 1.068 2.768 -0.4893 -0.8142 0.7500 +19556TIP3 OH214059 5.089 7.468 20.144 -0.5335 0.0564 -0.5033 +19556TIP3 H114060 5.119 7.436 20.229 -0.5661 -0.2504 -0.6035 +19556TIP3 H214061 5.158 7.442 20.082 0.1554 1.4825 -0.3713 +19557TIP3 OH214062 2.025 1.482 7.655 -0.1338 0.6562 0.4032 +19557TIP3 H114063 2.056 1.406 7.606 -1.7855 0.1812 0.0268 +19557TIP3 H214064 1.941 1.504 7.615 0.1612 2.5058 0.7134 +19558TIP3 OH214065 1.381 2.387 14.410 0.7107 -0.0520 -0.5186 +19558TIP3 H114066 1.314 2.336 14.364 -0.2436 0.6990 0.0135 +19558TIP3 H214067 1.383 2.349 14.498 1.2657 -0.3189 -0.6412 +19559TIP3 OH214068 8.425 10.814 22.797 0.6599 0.3111 0.4033 +19559TIP3 H114069 8.389 10.753 22.862 -2.1052 -0.9051 -2.0347 +19559TIP3 H214070 8.393 10.781 22.713 1.0122 3.8479 -1.2881 +19560TIP3 OH214071 9.980 3.860 2.183 -0.4465 -0.1484 -0.0933 +19560TIP3 H114072 9.956 3.806 2.107 1.1201 -0.9198 -0.0871 +19560TIP3 H214073 9.945 3.947 2.163 0.5426 -0.1455 -2.0473 +19561TIP3 OH214074 2.292 1.284 15.370 0.4232 -0.1470 -0.0201 +19561TIP3 H114075 2.209 1.292 15.416 1.1951 -1.4712 1.6968 +19561TIP3 H214076 2.358 1.312 15.434 1.3889 0.0204 -1.0454 +19562TIP3 OH214077 1.138 5.030 0.202 -0.6061 0.7069 0.0029 +19562TIP3 H114078 1.231 5.038 0.224 -0.2236 0.2808 -1.3591 +19562TIP3 H214079 1.135 5.044 0.107 -2.0887 1.8776 0.1945 +19563TIP3 OH214080 1.150 7.163 21.193 0.2182 -0.0820 -0.3006 +19563TIP3 H114081 1.179 7.242 21.241 2.8059 -1.6099 0.8550 +19563TIP3 H214082 1.182 7.176 21.104 2.3053 -0.5272 0.3177 +19564TIP3 OH214083 1.593 7.851 1.573 -0.0836 -0.2196 -0.1380 +19564TIP3 H114084 1.593 7.788 1.645 -0.3819 -2.0993 -1.6689 +19564TIP3 H214085 1.500 7.873 1.560 -0.0225 0.1839 0.1047 +19565TIP3 OH214086 2.603 6.526 21.425 -0.2629 0.1223 -0.6471 +19565TIP3 H114087 2.640 6.558 21.343 -0.2018 -2.4194 -1.7130 +19565TIP3 H214088 2.676 6.483 21.469 -0.3706 1.1991 0.6509 +19566TIP3 OH214089 4.186 1.393 8.431 0.5485 -0.1269 0.3742 +19566TIP3 H114090 4.109 1.361 8.384 0.1992 0.3716 0.5908 +19566TIP3 H214091 4.205 1.325 8.495 0.4813 -0.3978 0.1115 +19567TIP3 OH214092 5.438 8.339 2.994 0.1685 0.1389 -0.2438 +19567TIP3 H114093 5.441 8.343 2.898 1.7409 -0.0523 -0.2315 +19567TIP3 H214094 5.394 8.256 3.012 3.8054 -2.1819 -0.9309 +19568TIP3 OH214095 9.579 10.443 20.301 0.9783 -0.3865 0.1023 +19568TIP3 H114096 9.611 10.366 20.252 0.7010 -0.9691 0.8152 +19568TIP3 H214097 9.597 10.517 20.243 1.1067 -1.0064 -0.6710 +19569TIP3 OH214098 2.942 0.585 11.989 0.0726 0.0618 0.4842 +19569TIP3 H114099 2.950 0.519 12.058 1.9841 1.5540 1.8092 +19569TIP3 H214100 3.002 0.555 11.921 2.1744 1.1142 1.7649 +19570TIP3 OH214101 0.213 4.659 11.574 -0.2121 -0.0159 0.5660 +19570TIP3 H114102 0.118 4.654 11.570 -0.2227 0.8224 -1.0306 +19570TIP3 H214103 0.243 4.591 11.514 0.1698 0.2092 0.4975 +19571TIP3 OH214104 2.982 8.440 21.759 -0.3271 -0.7506 -0.3124 +19571TIP3 H114105 3.055 8.498 21.734 -0.7688 0.2696 0.6497 +19571TIP3 H214106 3.025 8.361 21.791 0.3510 -0.3662 -0.2364 +19572TIP3 OH214107 2.474 0.014 19.754 0.2578 -0.1157 0.3792 +19572TIP3 H114108 2.396 0.066 19.776 0.4940 -0.3572 1.8682 +19572TIP3 H214109 2.455 -0.021 19.667 -0.8573 0.6553 0.2865 +19573TIP3 OH214110 5.403 4.024 19.584 0.2762 0.1392 0.3783 +19573TIP3 H114111 5.443 4.093 19.531 -2.5775 0.5739 -1.4090 +19573TIP3 H214112 5.417 3.944 19.533 1.0832 -0.1484 1.0336 +19574TIP3 OH214113 3.845 8.126 19.807 0.4959 -1.0633 0.0449 +19574TIP3 H114114 3.906 8.052 19.796 1.3495 -0.6768 1.9048 +19574TIP3 H214115 3.818 8.122 19.898 0.8139 1.1265 0.2702 +19575TIP3 OH214116 2.982 3.310 22.248 -0.3371 -0.2227 -0.5269 +19575TIP3 H114117 2.912 3.279 22.190 0.1440 -0.7605 -0.8240 +19575TIP3 H214118 2.938 3.373 22.306 -1.2910 -1.2445 -0.0734 +19576TIP3 OH214119 11.350 2.390 15.002 0.3050 -0.8648 -0.0912 +19576TIP3 H114120 11.439 2.378 14.968 1.1698 0.7771 1.4079 +19576TIP3 H214121 11.306 2.443 14.936 0.8724 -0.5798 -0.2494 +19577TIP3 OH214122 10.363 2.582 0.375 -0.0454 -0.2815 -0.0848 +19577TIP3 H114123 10.305 2.531 0.432 -2.2830 1.7440 -0.3927 +19577TIP3 H214124 10.331 2.672 0.382 0.1932 0.2518 -3.7244 +19578TIP3 OH214125 10.720 4.636 10.373 0.0643 -0.3480 -0.1712 +19578TIP3 H114126 10.775 4.596 10.440 -0.0697 -1.2863 -0.6070 +19578TIP3 H214127 10.640 4.660 10.419 0.2651 -0.3089 0.1585 +19579TIP3 OH214128 9.603 5.202 21.160 0.1467 0.1916 -0.9759 +19579TIP3 H114129 9.515 5.239 21.156 0.4761 1.0074 -0.8904 +19579TIP3 H214130 9.655 5.257 21.102 0.8648 0.4990 -0.0574 +19580TIP3 OH214131 9.573 7.175 14.391 -0.0157 0.3232 -0.1717 +19580TIP3 H114132 9.607 7.251 14.343 0.3533 0.2584 -0.0100 +19580TIP3 H214133 9.586 7.101 14.331 -0.1942 0.3551 -0.2499 +19581TIP3 OH214134 10.819 11.457 0.434 -0.4437 -0.5018 0.1544 +19581TIP3 H114135 10.866 11.510 0.497 2.0072 -1.3122 -0.8889 +19581TIP3 H214136 10.797 11.516 0.362 -0.7092 -0.2103 0.4724 +19582TIP3 OH214137 6.791 1.344 0.082 -0.6026 -0.4408 0.3182 +19582TIP3 H114138 6.760 1.429 0.051 -0.5711 -0.7119 -0.4924 +19582TIP3 H214139 6.722 1.283 0.055 -0.0757 -0.8324 -0.1718 +19583TIP3 OH214140 2.304 2.266 2.899 -0.5668 -0.1662 0.4021 +19583TIP3 H114141 2.343 2.180 2.915 2.7765 0.7402 -1.8191 +19583TIP3 H214142 2.264 2.259 2.813 -0.8333 0.3206 0.4805 +19584TIP3 OH214143 9.637 3.926 15.274 0.6182 0.7709 -0.7273 +19584TIP3 H114144 9.616 3.835 15.251 1.4609 0.1963 0.6476 +19584TIP3 H214145 9.561 3.976 15.246 0.1669 -0.3471 -1.5725 +19585TIP3 OH214146 5.090 4.069 22.565 0.2752 0.1690 -0.2846 +19585TIP3 H114147 5.135 4.041 22.645 2.1323 1.8377 -0.6738 +19585TIP3 H214148 5.085 3.990 22.512 1.9476 -0.2904 0.1827 +19586TIP3 OH214149 5.989 2.780 13.625 -0.4973 -0.6212 -0.0041 +19586TIP3 H114150 6.061 2.719 13.637 0.3714 0.3192 -0.3592 +19586TIP3 H214151 6.008 2.852 13.685 -1.1564 -0.3701 -0.0831 +19587TIP3 OH214152 8.509 2.113 1.709 -0.3995 0.0586 0.5424 +19587TIP3 H114153 8.424 2.070 1.694 0.6356 -1.6208 -0.8645 +19587TIP3 H214154 8.541 2.135 1.622 1.0744 -0.3085 0.9651 +19588TIP3 OH214155 6.280 11.068 10.264 0.3180 0.2004 0.0372 +19588TIP3 H114156 6.360 11.032 10.302 1.1788 0.7145 -1.2266 +19588TIP3 H214157 6.212 11.005 10.286 0.6725 0.6223 2.6963 +19589TIP3 OH214158 1.898 0.027 3.807 -0.1824 0.5174 0.4191 +19589TIP3 H114159 1.981 0.074 3.818 0.2932 -0.7122 2.9273 +19589TIP3 H214160 1.924 -0.065 3.798 -1.2258 0.2996 -0.4997 +19590TIP3 OH214161 6.648 3.946 22.235 0.4220 -0.3104 -0.1005 +19590TIP3 H114162 6.735 3.966 22.201 0.1200 0.2072 -0.5835 +19590TIP3 H214163 6.588 3.982 22.170 -0.1550 -0.9205 0.0836 +19591TIP3 OH214164 6.294 1.496 21.075 0.0852 0.1791 -0.3617 +19591TIP3 H114165 6.205 1.494 21.039 0.0815 0.5696 -0.3737 +19591TIP3 H214166 6.312 1.405 21.098 -0.8038 0.2755 0.8123 +19592TIP3 OH214167 5.002 6.371 21.924 -0.3904 -0.0012 -0.4209 +19592TIP3 H114168 5.070 6.350 21.859 -0.8359 0.4328 -1.0379 +19592TIP3 H214169 4.960 6.450 21.890 0.9131 1.6580 1.6025 +19593TIP3 OH214170 1.374 3.890 22.349 0.3095 0.1670 0.5482 +19593TIP3 H114171 1.420 3.951 22.291 1.1619 -1.6233 -0.7632 +19593TIP3 H214172 1.352 3.816 22.292 0.6236 -1.4153 2.4015 +19594TIP3 OH214173 2.987 8.765 0.665 -0.2553 -0.0199 -0.2476 +19594TIP3 H114174 3.023 8.707 0.599 -1.6250 -1.3552 0.1145 +19594TIP3 H214175 2.893 8.745 0.666 -0.2140 -0.4878 2.4542 +19595TIP3 OH214176 10.116 4.330 20.630 -0.1723 -1.4001 0.5423 +19595TIP3 H114177 10.047 4.292 20.577 0.2654 -2.6395 0.8262 +19595TIP3 H214178 10.099 4.425 20.628 -0.6692 -1.4975 -1.0654 +19596TIP3 OH214179 3.062 6.807 23.529 -0.8317 0.2813 0.4157 +19596TIP3 H114180 2.996 6.855 23.480 0.0718 0.8012 -0.3202 +19596TIP3 H214181 3.012 6.757 23.594 -1.9154 0.8701 0.0598 +19597TIP3 OH214182 7.296 11.362 3.137 -0.1721 -0.5074 -0.3494 +19597TIP3 H114183 7.310 11.311 3.057 -0.4543 0.5164 -1.0654 +19597TIP3 H214184 7.213 11.407 3.123 -0.2668 -0.3794 0.5611 +19598TIP3 OH214185 10.812 8.069 3.973 -0.1327 -0.2144 0.1738 +19598TIP3 H114186 10.871 8.086 3.900 -0.5421 -0.0772 -0.1284 +19598TIP3 H214187 10.831 8.137 4.037 2.1816 -1.9108 1.4337 +19599TIP3 OH214188 2.410 2.203 22.657 0.1893 0.3445 -0.1341 +19599TIP3 H114189 2.322 2.178 22.631 0.5009 -0.7385 -0.2042 +19599TIP3 H214190 2.426 2.152 22.737 -0.2010 2.4757 1.4101 +19600TIP3 OH214191 10.860 8.918 21.336 0.1215 -0.5545 0.5990 +19600TIP3 H114192 10.805 8.925 21.259 1.5967 -1.2084 -0.5660 +19600TIP3 H214193 10.852 8.827 21.364 -0.0248 -0.4460 0.9132 +19601TIP3 OH214194 2.902 10.146 21.719 0.0973 -0.2288 0.1709 +19601TIP3 H114195 2.947 10.072 21.759 0.4852 0.3374 0.7986 +19601TIP3 H214196 2.954 10.165 21.640 0.9893 0.4245 0.8957 +19602TIP3 OH214197 11.270 6.783 9.771 -0.0776 -0.6099 -0.1675 +19602TIP3 H114198 11.247 6.864 9.815 -0.1890 -1.1277 0.7589 +19602TIP3 H214199 11.259 6.802 9.677 1.7615 0.9945 -0.0991 +19603TIP3 OH214200 6.592 1.749 1.693 -0.0372 -0.3653 -0.3766 +19603TIP3 H114201 6.645 1.828 1.701 -0.5495 0.0655 -1.0848 +19603TIP3 H214202 6.558 1.752 1.603 -1.1892 -0.6662 0.0372 +19604TIP3 OH214203 1.847 6.523 22.142 0.4508 0.1317 -0.3571 +19604TIP3 H114204 1.830 6.562 22.056 -0.7239 -0.3277 -0.3477 +19604TIP3 H214205 1.869 6.597 22.198 -1.7053 0.8139 -0.3474 +19605TIP3 OH214206 7.735 2.146 22.793 -0.5014 -0.2806 -0.0111 +19605TIP3 H114207 7.806 2.180 22.848 -0.8168 -0.2503 0.3882 +19605TIP3 H214208 7.745 2.193 22.710 0.5689 -1.0327 -0.3323 +19606TIP3 OH214209 6.198 11.249 21.719 0.5762 0.2135 -0.9636 +19606TIP3 H114210 6.132 11.186 21.690 1.1472 -0.7160 -0.2882 +19606TIP3 H214211 6.148 11.327 21.745 -0.1627 -0.1000 -1.4163 +19607TIP3 OH214212 11.600 8.857 22.761 -0.1468 0.0453 0.1743 +19607TIP3 H114213 11.643 8.941 22.778 -0.0103 -0.3522 2.0495 +19607TIP3 H214214 11.536 8.876 22.693 0.6015 1.4306 -0.1798 +19608TIP3 OH214215 10.973 6.057 22.288 0.1740 -0.1244 -0.1259 +19608TIP3 H114216 10.956 5.999 22.214 -2.1728 0.0505 0.2145 +19608TIP3 H214217 11.046 6.112 22.259 -0.5731 -0.1672 -2.2525 +19609TIP3 OH214218 6.724 11.131 1.542 -0.3066 -0.2098 0.9207 +19609TIP3 H114219 6.792 11.197 1.529 0.6223 -1.4519 -1.1902 +19609TIP3 H214220 6.665 11.142 1.466 -1.7782 0.0179 2.0482 +19610TIP3 OH214221 3.150 8.100 18.845 0.1418 -0.2170 -0.0539 +19610TIP3 H114222 3.207 8.161 18.797 0.4002 -1.6939 -1.7535 +19610TIP3 H214223 3.091 8.156 18.895 0.7561 1.4125 -1.0638 +19611TIP3 OH214224 6.858 10.450 2.162 -0.3868 0.3685 0.0051 +19611TIP3 H114225 6.850 10.371 2.215 -0.8448 -0.7249 -1.6341 +19611TIP3 H214226 6.816 10.518 2.214 -0.2111 -0.5098 1.3378 +19612TIP3 OH214227 6.021 1.604 1.323 -0.0262 -0.4688 0.2581 +19612TIP3 H114228 5.963 1.661 1.373 0.4659 0.1189 0.1728 +19612TIP3 H214229 5.962 1.547 1.273 -0.5235 0.1666 0.1138 +19613TIP3 OH214230 0.941 6.198 10.906 -0.1462 0.2239 -0.1838 +19613TIP3 H114231 0.883 6.122 10.905 -0.5568 0.4050 2.4396 +19613TIP3 H214232 0.891 6.267 10.862 -1.2446 -0.0793 0.5505 +19614TIP3 OH214233 3.903 9.546 10.050 -0.4968 -0.2568 -0.1289 +19614TIP3 H114234 3.891 9.451 10.047 2.4148 -0.6863 -1.9930 +19614TIP3 H214235 3.951 9.567 9.970 2.9877 2.0751 2.2466 +19615TIP3 OH214236 6.279 3.780 1.641 -0.7081 0.5058 -0.3333 +19615TIP3 H114237 6.371 3.797 1.620 -0.3488 -1.0725 -0.1428 +19615TIP3 H214238 6.240 3.754 1.557 -0.6417 -0.2066 -0.1441 +19616TIP3 OH214239 5.394 10.021 23.433 -0.3183 -0.3125 -0.2889 +19616TIP3 H114240 5.441 10.086 23.380 -0.0150 0.8375 1.3025 +19616TIP3 H214241 5.303 10.030 23.406 0.0657 -1.0679 -1.9063 +19617TIP3 OH214242 5.338 1.725 3.541 -0.1795 0.3345 0.2058 +19617TIP3 H114243 5.317 1.631 3.541 0.0180 0.2854 0.8207 +19617TIP3 H214244 5.264 1.766 3.585 -0.9271 0.6381 -1.2700 +19618TIP3 OH214245 5.308 0.119 2.542 -0.7074 0.6325 0.1800 +19618TIP3 H114246 5.298 0.123 2.637 -0.2331 -0.5832 0.2929 +19618TIP3 H214247 5.225 0.085 2.510 -0.2580 -0.6643 0.3313 +19619TIP3 OH214248 11.409 5.443 7.898 -0.0790 -0.1632 0.0660 +19619TIP3 H114249 11.369 5.410 7.817 -0.6466 -0.5214 0.4807 +19619TIP3 H214250 11.394 5.537 7.894 1.0012 -0.0065 -0.8310 +19620TIP3 OH214251 10.998 7.360 1.498 0.7094 -0.3467 -0.5701 +19620TIP3 H114252 11.066 7.398 1.552 0.3975 -0.1585 -0.3080 +19620TIP3 H214253 11.027 7.270 1.483 -0.3058 -1.1619 1.8482 +19621TIP3 OH214254 2.874 6.753 20.333 0.1839 -0.2545 -0.0618 +19621TIP3 H114255 2.961 6.793 20.327 -0.6374 1.6045 -0.5274 +19621TIP3 H214256 2.845 6.771 20.422 -0.0686 -0.0566 -0.1812 +19622TIP3 OH214257 6.371 5.209 4.367 -0.0711 -0.1911 -0.3845 +19622TIP3 H114258 6.323 5.281 4.327 -0.0414 -0.2771 -0.5805 +19622TIP3 H214259 6.375 5.230 4.460 -0.7348 -0.3234 -0.3209 +19623TIP3 OH214260 5.799 6.977 22.467 0.4402 0.2492 -0.0312 +19623TIP3 H114261 5.849 7.058 22.477 0.9083 0.1849 -1.6105 +19623TIP3 H214262 5.860 6.915 22.427 -0.0961 -0.7016 0.5853 +19624TIP3 OH214263 4.427 11.129 3.196 0.0938 0.9634 0.1646 +19624TIP3 H114264 4.415 11.049 3.145 -1.3206 0.7635 0.7721 +19624TIP3 H214265 4.372 11.194 3.152 -1.2331 0.7583 1.4432 +19625TIP3 OH214266 10.209 0.588 0.335 -0.8527 -0.3400 -0.1941 +19625TIP3 H114267 10.255 0.521 0.386 -0.7354 0.8086 1.2594 +19625TIP3 H214268 10.184 0.543 0.255 1.8269 -1.3304 -0.5920 +19626TIP3 OH214269 0.206 9.113 22.133 -0.7474 -0.0195 0.0140 +19626TIP3 H114270 0.223 9.020 22.145 1.1189 0.5936 3.2514 +19626TIP3 H214271 0.141 9.136 22.200 -2.4340 0.7792 -1.7931 +19627TIP3 OH214272 8.573 2.138 0.253 0.1979 -0.3195 -0.8591 +19627TIP3 H114273 8.630 2.068 0.286 0.6192 1.4156 2.6318 +19627TIP3 H214274 8.634 2.207 0.226 -0.2239 -0.2332 -1.5986 +19628TIP3 OH214275 0.024 6.970 2.738 -0.0002 -0.2531 0.0777 +19628TIP3 H114276 0.045 6.877 2.748 -0.0886 -0.2238 0.5414 +19628TIP3 H214277 0.108 7.014 2.752 -0.4934 -0.0563 3.1004 +19629TIP3 OH214278 7.489 1.970 13.137 -0.0874 -0.3852 -0.1232 +19629TIP3 H114279 7.564 1.944 13.084 -0.1244 0.6320 -0.7039 +19629TIP3 H214280 7.527 2.009 13.215 -0.0299 -1.4652 0.3993 +19630TIP3 OH214281 3.284 8.008 19.060 0.3670 -0.3573 0.0559 +19630TIP3 H114282 3.252 7.918 19.063 -0.2684 -0.1175 0.6208 +19630TIP3 H214283 3.243 8.045 18.982 0.2903 -0.4305 0.0622 +19631TIP3 OH214284 2.716 11.426 4.344 -0.1459 0.5367 0.2005 +19631TIP3 H114285 2.757 11.512 4.328 0.2808 0.3676 0.3592 +19631TIP3 H214286 2.788 11.372 4.378 -0.2149 -0.1124 -0.6544 +19632TIP3 OH214287 8.743 2.679 1.321 1.3962 0.0976 0.6439 +19632TIP3 H114288 8.688 2.723 1.256 2.5440 0.8409 0.1388 +19632TIP3 H214289 8.683 2.621 1.368 0.6898 -1.3524 -1.8339 +19633TIP3 OH214290 9.753 5.587 1.733 0.0325 -0.6490 0.1076 +19633TIP3 H114291 9.813 5.575 1.660 1.2112 0.1736 0.9072 +19633TIP3 H214292 9.806 5.568 1.811 -0.1582 1.9279 0.9595 +19634TIP3 OH214293 8.798 0.905 19.628 0.0590 -0.5160 -0.0748 +19634TIP3 H114294 8.761 0.831 19.677 0.5547 -0.1207 0.9031 +19634TIP3 H214295 8.800 0.874 19.537 0.9886 -2.0248 0.4189 +19635TIP3 OH214296 2.463 1.431 21.691 -0.7384 -0.4909 0.3858 +19635TIP3 H114297 2.463 1.342 21.656 -0.3220 -0.0317 -0.8196 +19635TIP3 H214298 2.550 1.465 21.670 -1.3893 0.6896 -0.4898 +19636TIP3 OH214299 10.782 2.585 1.558 -0.4620 0.3348 0.0016 +19636TIP3 H114300 10.721 2.520 1.523 -0.2700 -0.2391 0.7103 +19636TIP3 H214301 10.790 2.563 1.650 3.3686 -1.7483 -0.6212 +19637TIP3 OH214302 0.045 5.834 0.659 0.1460 0.6831 -0.2286 +19637TIP3 H114303 0.078 5.909 0.708 -0.1067 1.2114 -0.8417 +19637TIP3 H214304 0.068 5.853 0.568 0.7293 -0.3378 -0.3111 +19638TIP3 OH214305 2.827 5.371 23.309 1.0236 -0.3588 -0.4809 +19638TIP3 H114306 2.916 5.375 23.274 0.5074 -2.5103 -2.3244 +19638TIP3 H214307 2.828 5.296 23.368 0.0296 -1.7304 -2.0993 +19639TIP3 OH214308 10.778 8.382 0.074 0.3204 0.0930 0.0037 +19639TIP3 H114309 10.797 8.445 0.144 0.6987 0.3416 -0.3205 +19639TIP3 H214310 10.810 8.299 0.108 0.3109 0.1732 0.2130 +19640TIP3 OH214311 9.607 1.348 3.787 -0.2364 0.7622 -0.4826 +19640TIP3 H114312 9.522 1.360 3.829 -0.2776 0.0818 -0.3636 +19640TIP3 H214313 9.663 1.416 3.825 -0.3326 0.2979 0.5093 +19641TIP3 OH214314 1.540 6.211 0.692 -0.1613 0.2584 0.0268 +19641TIP3 H114315 1.483 6.275 0.648 -0.7500 0.6618 1.3422 +19641TIP3 H214316 1.550 6.245 0.781 0.1745 -1.0712 0.5121 +19642TIP3 OH214317 11.542 2.576 0.374 -0.2516 -0.0964 0.0901 +19642TIP3 H114318 11.578 2.612 0.455 1.1904 -0.5492 -0.3300 +19642TIP3 H214319 11.589 2.493 0.362 0.2511 0.4238 -1.7226 +19643TIP3 OH214320 11.628 10.258 21.525 -0.2665 0.3691 0.9570 +19643TIP3 H114321 11.676 10.176 21.517 -2.1142 -0.7923 1.2235 +19643TIP3 H214322 11.666 10.301 21.602 0.5051 -0.3770 1.0002 +19644TIP3 OH214323 4.098 0.710 3.008 -0.3768 -0.1605 0.2463 +19644TIP3 H114324 4.134 0.687 2.922 -3.7444 -1.5586 -0.9715 +19644TIP3 H214325 4.075 0.803 3.000 -2.0740 -0.6253 -1.0545 +19645TIP3 OH214326 6.363 9.888 2.251 -0.1816 -0.3772 0.3385 +19645TIP3 H114327 6.375 9.813 2.194 2.9877 0.1642 0.1017 +19645TIP3 H214328 6.362 9.851 2.340 1.4746 -0.7571 0.2327 +19646TIP3 OH214329 5.135 3.400 20.141 -0.3599 -0.0342 -0.1071 +19646TIP3 H114330 5.055 3.448 20.120 0.5512 1.4581 -0.3124 +19646TIP3 H214331 5.179 3.388 20.056 -0.3591 -0.8750 -0.0018 +19647TIP3 OH214332 10.286 6.237 23.259 -0.5452 -0.4031 -0.0069 +19647TIP3 H114333 10.215 6.178 23.235 0.4068 -1.0516 -1.3483 +19647TIP3 H214334 10.331 6.192 23.331 -0.8598 -0.4780 0.1444 +19648TIP3 OH214335 5.955 9.186 3.183 0.2695 0.1079 0.0176 +19648TIP3 H114336 6.028 9.125 3.198 0.0276 0.0549 1.0599 +19648TIP3 H214337 5.917 9.158 3.100 -0.0814 -1.4579 0.6641 +19649TIP3 OH214338 3.444 0.766 0.652 0.1096 0.1618 -0.2741 +19649TIP3 H114339 3.416 0.740 0.565 -3.7076 -0.0634 0.8534 +19649TIP3 H214340 3.437 0.862 0.652 0.4528 0.1906 -0.2748 +19650TIP3 OH214341 7.562 11.318 8.862 0.1416 -0.0767 0.3210 +19650TIP3 H114342 7.539 11.366 8.782 -1.9115 0.8950 1.3996 +19650TIP3 H214343 7.560 11.226 8.837 1.4083 0.2478 -1.1468 +19651TIP3 OH214344 4.459 3.794 0.303 -0.2899 -0.2998 0.0446 +19651TIP3 H114345 4.457 3.747 0.220 0.2606 2.0020 -1.3508 +19651TIP3 H214346 4.367 3.804 0.327 -0.4801 -0.4062 -0.6195 +19652TIP3 OH214347 3.971 5.724 19.719 -0.4427 -0.2503 -0.4058 +19652TIP3 H114348 4.020 5.643 19.716 2.8267 1.4437 1.5822 +19652TIP3 H214349 4.003 5.775 19.644 -0.9310 0.0091 -0.4451 +19653TIP3 OH214350 1.035 10.860 3.679 -0.2230 0.4183 -0.4519 +19653TIP3 H114351 0.989 10.920 3.737 0.4421 0.8984 -0.4157 +19653TIP3 H214352 1.103 10.820 3.734 -1.0140 -0.8133 -0.3144 +19654TIP3 OH214353 1.268 10.008 21.027 -0.2613 0.5415 0.6111 +19654TIP3 H114354 1.271 9.930 20.972 2.6208 1.2666 -0.4909 +19654TIP3 H214355 1.179 10.041 21.018 -0.9362 -1.4442 -0.5720 +19655TIP3 OH214356 2.349 9.123 14.737 -0.0135 0.4814 0.2252 +19655TIP3 H114357 2.410 9.127 14.811 0.1926 1.4152 0.0178 +19655TIP3 H214358 2.303 9.040 14.748 1.9649 -0.7130 -0.1322 +19656TIP3 OH214359 1.878 1.548 22.647 0.5371 0.1824 -0.1846 +19656TIP3 H114360 1.892 1.462 22.686 -1.0563 0.2760 0.6814 +19656TIP3 H214361 1.881 1.609 22.720 -2.6870 0.3366 -0.0465 +19657TIP3 OH214362 3.969 8.114 9.231 -0.0137 0.8087 -0.0033 +19657TIP3 H114363 4.062 8.134 9.231 -0.1217 1.4581 -1.4733 +19657TIP3 H214364 3.926 8.200 9.224 -0.6574 0.4102 -1.1866 +19658TIP3 OH214365 4.478 0.827 2.627 -0.4070 0.0572 0.0819 +19658TIP3 H114366 4.465 0.913 2.587 1.4453 0.0638 -0.6251 +19658TIP3 H214367 4.522 0.776 2.560 1.0975 -0.5225 1.4445 +19659TIP3 OH214368 7.219 1.657 22.192 0.1716 -0.0415 -0.0534 +19659TIP3 H114369 7.211 1.627 22.282 -1.2217 -0.3987 -0.2616 +19659TIP3 H214370 7.170 1.592 22.141 0.0393 0.7252 -0.9321 +19660TIP3 OH214371 9.001 4.884 2.234 0.2003 -0.0343 -0.0914 +19660TIP3 H114372 9.079 4.885 2.289 -0.0452 1.8217 0.2892 +19660TIP3 H214373 8.938 4.939 2.280 -1.0142 -0.7213 -0.8617 +19661TIP3 OH214374 8.624 9.254 13.716 -0.2190 0.1528 0.2443 +19661TIP3 H114375 8.708 9.219 13.745 -0.2161 0.4039 0.5383 +19661TIP3 H214376 8.565 9.240 13.790 -0.3011 0.4747 0.2408 +19662TIP3 OH214377 11.019 7.330 20.076 -0.6630 -0.0191 -0.4145 +19662TIP3 H114378 11.015 7.373 19.991 -0.3784 1.5635 0.3463 +19662TIP3 H214379 11.071 7.389 20.131 -0.2202 -1.3582 0.6673 +19663TIP3 OH214380 10.142 10.230 1.781 -0.2304 0.3749 0.1537 +19663TIP3 H114381 10.079 10.300 1.765 -1.0491 -0.4208 -0.1298 +19663TIP3 H214382 10.209 10.271 1.837 0.1922 1.8606 -1.3403 +19664TIP3 OH214383 0.025 10.863 23.277 -0.6136 0.6324 0.2262 +19664TIP3 H114384 0.036 10.862 23.373 -1.6479 -1.6504 0.3834 +19664TIP3 H214385 0.112 10.844 23.243 -0.2031 1.6159 0.6896 +19665TIP3 OH214386 1.938 2.359 4.717 0.4388 0.0760 0.1300 +19665TIP3 H114387 1.874 2.384 4.783 -0.9699 0.7288 -1.4224 +19665TIP3 H214388 2.023 2.374 4.758 -0.3363 -1.5201 2.5099 +19666TIP3 OH214389 8.601 3.434 3.190 0.1742 -0.7815 -0.2182 +19666TIP3 H114390 8.612 3.528 3.178 0.8950 -0.8522 -0.1782 +19666TIP3 H214391 8.512 3.416 3.161 -0.1366 -0.0139 0.2341 +19667TIP3 OH214392 7.549 4.415 21.767 -0.0175 -0.5656 0.0265 +19667TIP3 H114393 7.551 4.357 21.843 2.0562 -0.0832 0.4064 +19667TIP3 H214394 7.605 4.489 21.792 -1.1332 0.7339 -1.1218 +19668TIP3 OH214395 0.193 4.880 22.009 0.6859 0.0385 0.2424 +19668TIP3 H114396 0.213 4.958 22.061 0.5855 -1.9719 3.5487 +19668TIP3 H214397 0.272 4.865 21.956 0.6954 2.2914 -0.4946 +19669TIP3 OH214398 8.224 2.258 22.535 -0.2514 -0.1620 -0.3524 +19669TIP3 H114399 8.277 2.269 22.456 -0.6458 -1.0595 -0.7569 +19669TIP3 H214400 8.171 2.180 22.517 0.5009 -1.0973 1.2662 +19670TIP3 OH214401 1.040 10.167 1.290 -0.2405 0.3550 -0.0633 +19670TIP3 H114402 1.011 10.177 1.381 -0.1418 0.1738 -0.0132 +19670TIP3 H214403 0.967 10.123 1.246 0.5917 -1.6050 0.4257 +19671TIP3 OH214404 11.385 3.197 23.312 0.3214 -0.4060 -0.0183 +19671TIP3 H114405 11.401 3.288 23.338 -0.0654 0.1088 -1.4457 +19671TIP3 H214406 11.292 3.196 23.289 0.4504 -1.0326 -0.5215 +19672TIP3 OH214407 11.198 4.540 18.980 0.2091 -0.3455 0.1447 +19672TIP3 H114408 11.252 4.605 19.026 -0.0763 -0.7999 1.1354 +19672TIP3 H214409 11.261 4.478 18.943 0.5903 1.1861 -1.9819 +19673TIP3 OH214410 10.685 9.038 3.292 0.7341 0.2707 -0.7603 +19673TIP3 H114411 10.622 8.966 3.286 0.2326 0.6768 -0.4258 +19673TIP3 H214412 10.630 9.117 3.291 1.3056 0.6683 -1.6845 +19674TIP3 OH214413 6.994 5.645 3.137 -0.0442 0.3280 0.2548 +19674TIP3 H114414 6.943 5.723 3.158 -0.3917 0.5636 -1.3824 +19674TIP3 H214415 6.945 5.573 3.177 -0.1588 0.8494 1.0748 +19675TIP3 OH214416 9.130 6.721 21.362 0.2375 0.1046 0.1636 +19675TIP3 H114417 9.169 6.787 21.418 0.0710 0.6356 -0.3348 +19675TIP3 H214418 9.177 6.729 21.279 0.5963 -0.7816 0.2637 +19676TIP3 OH214419 1.470 10.870 23.152 0.0371 0.1369 0.3517 +19676TIP3 H114420 1.462 10.833 23.240 -1.6584 0.2593 0.2749 +19676TIP3 H214421 1.464 10.964 23.165 -0.3248 0.1507 0.1004 +19677TIP3 OH214422 2.687 6.498 2.135 0.0697 -0.3470 -0.1037 +19677TIP3 H114423 2.606 6.549 2.127 -0.3544 -0.6598 1.7114 +19677TIP3 H214424 2.660 6.408 2.118 0.4746 -0.2058 -1.5844 +19678TIP3 OH214425 2.817 6.128 23.475 0.2150 -0.6266 0.0455 +19678TIP3 H114426 2.810 6.152 23.567 -1.9332 0.2030 -0.2741 +19678TIP3 H214427 2.900 6.166 23.446 -0.7675 2.3355 0.7820 +19679TIP3 OH214428 0.385 11.286 20.595 -0.3785 -0.4908 0.0714 +19679TIP3 H114429 0.300 11.301 20.636 -0.8800 -1.8574 -0.3982 +19679TIP3 H214430 0.364 11.249 20.509 0.6211 2.4092 -1.5817 +19680TIP3 OH214431 5.328 6.622 22.130 0.3327 -0.1142 0.0120 +19680TIP3 H114432 5.358 6.537 22.096 0.6798 -0.7376 1.7897 +19680TIP3 H214433 5.233 6.616 22.125 0.3659 -0.1806 -0.8199 +19681TIP3 OH214434 9.268 3.872 21.725 -0.2104 -0.6033 0.3447 +19681TIP3 H114435 9.251 3.966 21.734 -0.9333 -0.7156 0.2738 +19681TIP3 H214436 9.354 3.867 21.683 -0.0604 0.0220 0.5700 +19682TIP3 OH214437 5.124 10.573 1.892 -0.3025 0.5773 0.0223 +19682TIP3 H114438 5.050 10.516 1.916 -0.5456 0.3523 -1.1945 +19682TIP3 H214439 5.091 10.625 1.819 0.5723 0.8764 -0.1650 +19683TIP3 OH214440 0.557 10.220 3.974 -0.2533 0.2046 0.6710 +19683TIP3 H114441 0.621 10.274 4.020 -0.4235 1.2332 -0.2615 +19683TIP3 H214442 0.495 10.194 4.042 0.4146 0.2920 1.3313 +19684TIP3 OH214443 3.687 7.729 0.706 -0.3605 -0.3094 0.5597 +19684TIP3 H114444 3.755 7.674 0.744 0.2384 1.0959 1.6182 +19684TIP3 H214445 3.605 7.681 0.721 0.0189 -0.4345 2.4467 +19685TIP3 OH214446 5.249 0.703 21.181 -0.6734 0.0833 0.0008 +19685TIP3 H114447 5.242 0.629 21.121 -0.0203 -0.1432 0.1958 +19685TIP3 H214448 5.337 0.695 21.219 0.3020 2.1385 -1.5735 +19686TIP3 OH214449 1.981 7.206 3.980 0.6410 -0.1162 0.0962 +19686TIP3 H114450 2.015 7.130 3.934 0.4466 -0.2726 0.2116 +19686TIP3 H214451 1.948 7.264 3.911 -1.4400 -1.1992 0.1136 +19687TIP3 OH214452 9.688 3.307 2.784 0.1003 -0.2457 0.0513 +19687TIP3 H114453 9.706 3.348 2.868 0.3182 0.6202 -0.4043 +19687TIP3 H214454 9.595 3.284 2.788 -0.3739 1.5050 -0.1599 +19688TIP3 OH214455 3.953 4.415 2.825 0.1325 -0.0001 -0.1027 +19688TIP3 H114456 3.977 4.390 2.736 -0.3544 -0.5148 -0.0930 +19688TIP3 H214457 3.858 4.399 2.830 -0.0676 1.1376 0.1396 +19689TIP3 OH214458 0.181 8.814 1.008 -0.0753 -0.2787 0.2300 +19689TIP3 H114459 0.092 8.845 1.023 0.5093 1.6414 0.0053 +19689TIP3 H214460 0.224 8.823 1.093 0.2324 0.0152 0.0466 +19690TIP3 OH214461 4.589 10.310 21.446 0.2553 -0.1327 -0.6298 +19690TIP3 H114462 4.611 10.365 21.521 -0.3590 -0.0196 -0.5291 +19690TIP3 H214463 4.665 10.319 21.387 -0.1932 1.5182 -1.0097 +19691TIP3 OH214464 10.863 7.495 0.431 -0.6255 -0.9184 -0.1038 +19691TIP3 H114465 10.908 7.423 0.475 1.9748 0.1384 -0.8223 +19691TIP3 H214466 10.770 7.481 0.450 -0.1813 -4.0459 0.3277 +19692TIP3 OH214467 4.594 7.035 3.035 -0.0120 0.1181 0.1632 +19692TIP3 H114468 4.618 7.104 3.097 0.5533 0.5446 -0.5119 +19692TIP3 H214469 4.666 7.034 2.972 0.3525 -1.5917 0.5606 +19693TIP3 OH214470 3.869 5.261 21.177 0.0581 -0.3736 0.6362 +19693TIP3 H114471 3.939 5.253 21.242 0.8975 0.7030 -0.1245 +19693TIP3 H214472 3.846 5.170 21.157 0.0170 -0.7387 2.1593 +19694TIP3 OH214473 4.073 11.431 12.850 0.1807 0.4549 -0.6898 +19694TIP3 H114474 4.107 11.420 12.761 1.1049 2.3377 -0.6039 +19694TIP3 H214475 4.128 11.498 12.889 -0.4994 -0.0179 1.1753 +19695TIP3 OH214476 10.341 10.506 2.022 0.1045 0.0402 -0.3886 +19695TIP3 H114477 10.344 10.428 1.966 -0.3582 0.1250 -0.5373 +19695TIP3 H214478 10.253 10.541 2.009 -0.2746 -0.3534 0.9562 +19696TIP3 OH214479 9.055 4.386 23.003 0.0562 -0.1895 0.2728 +19696TIP3 H114480 8.987 4.445 23.034 -0.8955 -1.1984 0.1686 +19696TIP3 H214481 9.045 4.384 22.908 -0.2608 -0.9030 0.3123 +19697TIP3 OH214482 11.716 1.256 1.670 -0.1578 0.2939 0.5371 +19697TIP3 H114483 11.660 1.268 1.594 -0.7096 0.2377 0.9303 +19697TIP3 H214484 11.681 1.316 1.736 0.8901 1.0396 0.4432 +19698TIP3 OH214485 0.148 2.162 21.796 0.1798 0.2496 -0.6133 +19698TIP3 H114486 0.142 2.115 21.879 0.1260 0.0513 -0.7291 +19698TIP3 H214487 0.132 2.095 21.730 1.6319 0.1055 -0.8469 +19699TIP3 OH214488 0.457 8.196 20.698 0.2614 0.1145 -0.1801 +19699TIP3 H114489 0.475 8.207 20.791 1.1969 0.2209 -0.3606 +19699TIP3 H214490 0.487 8.277 20.657 -0.1643 0.0808 -0.5777 +19700TIP3 OH214491 9.967 6.414 21.504 -0.3796 -0.2369 -0.0427 +19700TIP3 H114492 10.020 6.414 21.585 0.4603 -0.8544 -0.5747 +19700TIP3 H214493 9.902 6.483 21.518 1.1734 1.2383 0.2512 +19701TIP3 OH214494 7.579 9.998 0.240 -0.6305 -0.0263 0.6025 +19701TIP3 H114495 7.640 10.071 0.236 -0.3419 -0.3075 -0.7013 +19701TIP3 H214496 7.522 10.018 0.314 2.3595 -0.8133 3.3625 +19702TIP3 OH214497 1.196 9.302 0.031 -0.4364 -0.8196 -0.2018 +19702TIP3 H114498 1.277 9.285 0.078 -0.7127 -0.1760 0.5218 +19702TIP3 H214499 1.130 9.314 0.099 -1.2067 -1.5974 -0.7846 +19703TIP3 OH214500 1.657 7.107 12.258 -0.0243 -0.1211 -0.3582 +19703TIP3 H114501 1.562 7.114 12.268 -0.3633 -4.0756 0.8705 +19703TIP3 H214502 1.668 7.053 12.179 1.2175 0.2699 -0.4647 +19704TIP3 OH214503 4.759 10.575 20.238 0.1661 -0.3115 -0.2223 +19704TIP3 H114504 4.745 10.487 20.273 3.8102 -0.3152 1.7009 +19704TIP3 H214505 4.811 10.561 20.158 -1.7346 0.0568 -1.5891 +19705TIP3 OH214506 1.545 6.555 0.770 0.1198 0.0622 0.0939 +19705TIP3 H114507 1.615 6.583 0.711 1.0497 -0.2288 1.0303 +19705TIP3 H214508 1.588 6.495 0.830 -0.6799 0.7756 1.4120 +19706TIP3 OH214509 8.857 9.511 2.709 -0.5335 0.0522 -0.1821 +19706TIP3 H114510 8.863 9.559 2.792 0.1450 -1.8213 0.9103 +19706TIP3 H214511 8.933 9.540 2.658 -0.3257 0.3882 0.3162 +19707TIP3 OH214512 11.238 6.234 11.983 -0.3270 -0.6784 0.2110 +19707TIP3 H114513 11.168 6.298 11.995 -0.1968 -0.5700 0.4108 +19707TIP3 H214514 11.259 6.206 12.072 0.4006 -0.1477 0.2199 +19708TIP3 OH214515 7.576 4.432 23.145 0.2125 -0.2974 -0.0241 +19708TIP3 H114516 7.647 4.422 23.082 0.2969 0.4040 -0.0499 +19708TIP3 H214517 7.599 4.373 23.217 -0.5493 -2.1155 -1.1906 +19709TIP3 OH214518 1.763 8.526 9.031 0.2630 -0.2110 0.0283 +19709TIP3 H114519 1.720 8.555 9.112 1.1473 0.0303 0.4191 +19709TIP3 H214520 1.700 8.466 8.991 -1.1812 1.4533 -0.3066 +19710TIP3 OH214521 2.577 10.544 21.972 0.2965 -0.2331 -0.5769 +19710TIP3 H114522 2.530 10.466 21.941 -1.9659 1.5422 -1.9754 +19710TIP3 H214523 2.541 10.560 22.059 -0.7429 0.3204 -1.0846 +19711TIP3 OH214524 5.478 9.867 2.566 0.0929 -0.1270 -0.4993 +19711TIP3 H114525 5.558 9.815 2.574 0.1508 0.2187 1.9427 +19711TIP3 H214526 5.501 9.936 2.503 1.8588 0.1514 0.3722 +19712TIP3 OH214527 1.296 1.864 4.223 -0.2335 0.0873 -0.3290 +19712TIP3 H114528 1.212 1.901 4.250 0.6115 1.7908 0.1182 +19712TIP3 H214529 1.304 1.783 4.274 -1.5473 -0.0550 -0.3202 +19713TIP3 OH214530 3.866 9.144 20.039 -0.4885 0.5214 -0.0420 +19713TIP3 H114531 3.892 9.102 20.121 -0.2619 -0.4517 -0.5948 +19713TIP3 H214532 3.791 9.199 20.062 -0.1481 0.6123 0.8936 +19714TIP3 OH214533 11.028 2.511 1.352 -0.7865 0.0568 -0.1495 +19714TIP3 H114534 11.025 2.587 1.411 1.2423 -1.4858 2.1176 +19714TIP3 H214535 11.023 2.435 1.410 2.1693 -1.5770 -1.8238 +19715TIP3 OH214536 1.054 9.686 3.373 -0.4300 0.2403 -0.0065 +19715TIP3 H114537 1.062 9.616 3.437 -1.9356 0.5194 0.5422 +19715TIP3 H214538 1.143 9.703 3.344 0.1469 -0.7251 1.1165 +19716TIP3 OH214539 3.585 9.290 8.819 0.1067 0.3251 0.6021 +19716TIP3 H114540 3.619 9.331 8.740 -0.6009 0.9126 0.5930 +19716TIP3 H214541 3.661 9.282 8.877 0.7951 -0.8270 -0.4113 +19717TIP3 OH214542 4.905 7.463 21.081 0.6313 0.1665 0.7883 +19717TIP3 H114543 4.871 7.454 21.170 0.5714 0.1042 0.7589 +19717TIP3 H214544 4.861 7.540 21.046 0.9783 0.4456 0.9585 +19718TIP3 OH214545 11.199 0.556 1.641 0.0539 -0.3120 -0.2450 +19718TIP3 H114546 11.206 0.486 1.577 0.8675 -0.6558 0.2128 +19718TIP3 H214547 11.289 0.581 1.661 -0.1795 -0.2409 0.7896 +19719TIP3 OH214548 10.287 8.169 19.422 0.5756 0.2872 0.0855 +19719TIP3 H114549 10.242 8.252 19.439 0.2089 0.2773 -0.7793 +19719TIP3 H214550 10.373 8.195 19.390 0.2638 0.3584 -0.7254 +19720TIP3 OH214551 11.532 4.223 22.370 0.6739 -0.7744 0.3495 +19720TIP3 H114552 11.476 4.217 22.292 0.1077 -1.9157 0.8108 +19720TIP3 H214553 11.495 4.157 22.430 0.3106 0.9130 2.0773 +19721TIP3 OH214554 6.144 7.066 20.849 0.1679 0.3424 -0.5260 +19721TIP3 H114555 6.101 7.110 20.923 0.2138 -1.1294 0.4242 +19721TIP3 H214556 6.094 6.985 20.838 0.8594 0.0247 -1.4014 +19722TIP3 OH214557 10.327 5.314 19.539 -0.1016 0.0190 0.2050 +19722TIP3 H114558 10.261 5.269 19.487 -0.4190 0.5598 0.1365 +19722TIP3 H214559 10.295 5.404 19.547 0.0514 0.0048 1.1437 +19723TIP3 OH214560 7.534 11.111 11.547 0.0783 0.0113 0.1729 +19723TIP3 H114561 7.477 11.035 11.558 -0.7313 0.5491 -0.1837 +19723TIP3 H214562 7.621 11.080 11.574 -0.6308 -0.4188 2.0885 +19724TIP3 OH214563 0.269 1.665 14.500 0.6231 -0.2507 -0.2414 +19724TIP3 H114564 0.179 1.699 14.502 1.0877 1.0408 -0.1211 +19724TIP3 H214565 0.321 1.733 14.543 1.3778 -1.9049 1.5931 +19725TIP3 OH214566 7.622 10.536 21.806 -0.1217 0.9077 -0.3344 +19725TIP3 H114567 7.618 10.617 21.857 -0.0339 0.0373 1.1108 +19725TIP3 H214568 7.550 10.482 21.841 0.9532 -0.3482 0.0227 +19726TIP3 OH214569 4.690 2.262 0.733 0.2937 0.3125 0.4849 +19726TIP3 H114570 4.673 2.302 0.648 -0.4741 -0.3046 0.3314 +19726TIP3 H214571 4.609 2.275 0.783 0.5501 0.2133 0.9356 +19727TIP3 OH214572 4.450 9.095 22.357 0.5664 -0.0401 -0.0865 +19727TIP3 H114573 4.416 9.184 22.362 0.6411 -0.0678 1.0522 +19727TIP3 H214574 4.545 9.106 22.347 0.7873 0.0304 1.7332 +19728TIP3 OH214575 10.927 10.520 22.952 0.4751 -0.4024 0.0853 +19728TIP3 H114576 10.921 10.515 23.048 -0.0590 -0.6530 0.0464 +19728TIP3 H214577 11.015 10.552 22.935 0.2770 0.5459 0.6922 +19729TIP3 OH214578 10.125 0.785 20.002 -0.5895 -0.4314 -0.2254 +19729TIP3 H114579 10.210 0.811 19.966 -1.2133 -0.2502 -1.6249 +19729TIP3 H214580 10.115 0.838 20.081 -0.0115 0.5485 -0.7920 +19730TIP3 OH214581 4.995 5.890 4.614 -0.5851 0.1999 0.0637 +19730TIP3 H114582 5.025 5.865 4.702 -1.2912 -0.0716 0.2315 +19730TIP3 H214583 4.946 5.814 4.583 -0.6060 0.4157 -0.4476 +19731TIP3 OH214584 8.939 0.434 10.856 0.9828 0.3510 -0.2756 +19731TIP3 H114585 8.895 0.514 10.884 -2.2606 -1.0917 -0.7923 +19731TIP3 H214586 9.002 0.463 10.790 -0.4128 2.4235 -0.7805 +19732TIP3 OH214587 7.116 11.179 0.563 -0.1035 0.3360 -0.0372 +19732TIP3 H114588 7.053 11.111 0.539 -1.3742 1.8735 -1.1934 +19732TIP3 H214589 7.193 11.161 0.509 -0.6209 0.1366 -0.7100 +19733TIP3 OH214590 4.891 5.068 8.457 0.7997 0.2459 -0.1542 +19733TIP3 H114591 4.818 5.008 8.472 1.7791 -1.3189 -1.3907 +19733TIP3 H214592 4.858 5.154 8.486 -0.8709 -0.7327 1.0081 +19734TIP3 OH214593 11.426 8.906 2.125 -0.1603 0.3418 -0.4907 +19734TIP3 H114594 11.425 8.934 2.034 -3.4654 -1.1199 -1.0565 +19734TIP3 H214595 11.425 8.810 2.120 -1.2960 0.2346 0.9976 +19735TIP3 OH214596 8.887 3.962 2.356 -0.0641 -0.0230 -0.5402 +19735TIP3 H114597 8.794 3.984 2.354 -0.2354 -0.2205 2.2023 +19735TIP3 H214598 8.894 3.890 2.418 1.9327 0.0021 -0.6745 +19736TIP3 OH214599 0.883 10.788 1.383 0.2678 -0.1430 0.1228 +19736TIP3 H114600 0.857 10.869 1.428 -0.5997 0.0205 -0.6291 +19736TIP3 H214601 0.974 10.803 1.359 0.3559 0.2855 0.6840 +19737TIP3 OH214602 8.105 9.240 22.505 0.4697 0.3543 -0.0724 +19737TIP3 H114603 8.127 9.324 22.546 -0.4152 0.5664 0.0075 +19737TIP3 H214604 8.127 9.174 22.571 1.9171 0.4521 -0.4403 +19738TIP3 OH214605 8.811 3.399 1.194 0.1888 -0.2099 0.3312 +19738TIP3 H114606 8.762 3.384 1.275 1.2489 -0.6504 0.9012 +19738TIP3 H214607 8.882 3.334 1.195 0.6778 0.2839 -0.5721 +19739TIP3 OH214608 2.078 2.605 12.087 -0.2295 -0.7708 0.4869 +19739TIP3 H114609 2.156 2.660 12.073 -1.3685 1.1442 1.2701 +19739TIP3 H214610 2.024 2.622 12.010 0.1454 -2.2110 -0.1265 +19740TIP3 OH214611 3.967 7.191 21.860 0.1092 -0.5872 -0.2813 +19740TIP3 H114612 3.994 7.279 21.835 -2.8963 0.8642 0.9870 +19740TIP3 H214613 4.026 7.166 21.930 -0.0436 1.2339 0.5542 +19741TIP3 OH214614 6.369 10.435 21.117 -0.3748 0.0822 0.1733 +19741TIP3 H114615 6.312 10.486 21.174 -0.2966 0.3203 0.0378 +19741TIP3 H214616 6.370 10.347 21.156 -1.6018 -0.1792 -0.3663 +19742TIP3 OH214617 5.389 8.080 21.016 -0.2421 0.0323 0.2651 +19742TIP3 H114618 5.468 8.043 20.977 0.9205 2.0508 0.5528 +19742TIP3 H214619 5.403 8.071 21.110 -1.6240 -2.0190 0.3199 +19743TIP3 OH214620 0.798 8.264 20.714 0.0536 -0.0050 0.3444 +19743TIP3 H114621 0.802 8.225 20.626 4.0825 0.6582 0.0308 +19743TIP3 H214622 0.754 8.348 20.701 -0.4913 -0.4456 -0.7902 +19744TIP3 OH214623 11.073 8.775 20.593 0.1609 0.2111 -0.5660 +19744TIP3 H114624 11.006 8.706 20.594 -0.5379 0.7738 2.7854 +19744TIP3 H214625 11.083 8.797 20.500 -0.0510 -3.8941 -1.7707 +19745TIP3 OH214626 7.233 7.837 20.429 -0.0176 -0.0014 0.0158 +19745TIP3 H114627 7.152 7.862 20.385 -0.1621 0.7111 0.6721 +19745TIP3 H214628 7.213 7.752 20.470 -0.8916 0.8029 1.3323 +19746TIP3 OH214629 2.095 6.162 1.173 0.0069 -0.9437 -0.3362 +19746TIP3 H114630 2.147 6.241 1.157 -0.8278 0.2022 2.1125 +19746TIP3 H214631 2.014 6.177 1.125 -0.9793 0.7206 1.6865 +19747TIP3 OH214632 8.315 2.576 9.456 -0.0660 -0.2941 -0.9115 +19747TIP3 H114633 8.351 2.489 9.442 0.9004 -0.0945 0.1711 +19747TIP3 H214634 8.221 2.566 9.441 0.2517 -1.1100 -2.5554 +19748TIP3 OH214635 0.268 4.063 21.241 -0.2257 -0.1779 0.5005 +19748TIP3 H114636 0.299 3.973 21.247 0.7232 0.1637 0.8377 +19748TIP3 H214637 0.257 4.091 21.332 1.6511 0.7698 0.4713 +19749TIP3 OH214638 11.496 2.901 0.480 0.0341 -0.8635 0.2043 +19749TIP3 H114639 11.591 2.890 0.482 0.5619 2.3291 -1.5454 +19749TIP3 H214640 11.473 2.919 0.571 1.0983 -1.6444 0.6513 +19750TIP3 OH214641 6.221 5.813 1.053 -0.2249 -0.1883 0.0381 +19750TIP3 H114642 6.162 5.834 1.126 1.3055 1.2109 0.9252 +19750TIP3 H214643 6.275 5.891 1.042 1.0763 -1.2011 -1.1434 +19751TIP3 OH214644 8.330 9.100 8.464 0.3667 0.3576 0.0819 +19751TIP3 H114645 8.265 9.040 8.500 -0.3090 1.1105 0.1303 +19751TIP3 H214646 8.404 9.043 8.442 0.4878 -0.2540 1.8729 +19752TIP3 OH214647 9.783 9.265 0.368 -0.2850 0.4107 -0.0044 +19752TIP3 H114648 9.842 9.336 0.341 1.1447 0.1881 2.2177 +19752TIP3 H214649 9.802 9.193 0.308 2.2086 0.1659 0.9568 +19753TIP3 OH214650 6.906 0.351 1.857 0.4285 -0.1498 0.2585 +19753TIP3 H114651 6.916 0.281 1.922 -0.4502 -0.2470 0.3094 +19753TIP3 H214652 6.817 0.384 1.873 -0.2342 -0.9150 -1.6094 +19754TIP3 OH214653 2.380 0.607 20.686 -0.1099 -0.8106 -0.8919 +19754TIP3 H114654 2.346 0.581 20.600 -1.6672 -0.8101 -0.3213 +19754TIP3 H214655 2.360 0.532 20.742 -0.7305 -0.1169 -0.1625 +19755TIP3 OH214656 0.789 3.829 13.688 0.8732 0.0996 0.0109 +19755TIP3 H114657 0.805 3.899 13.624 0.8341 0.0281 -0.0782 +19755TIP3 H214658 0.752 3.873 13.764 -0.7826 -0.0318 -0.6883 +19756TIP3 OH214659 3.865 8.407 0.256 -0.5617 0.0956 0.1162 +19756TIP3 H114660 3.931 8.389 0.322 1.1674 -0.1886 -1.5892 +19756TIP3 H214661 3.861 8.503 0.250 -1.9680 0.1886 1.7340 +19757TIP3 OH214662 0.198 3.727 22.670 0.2037 0.2517 0.3711 +19757TIP3 H114663 0.187 3.634 22.687 -0.9792 0.5872 1.5488 +19757TIP3 H214664 0.292 3.738 22.654 0.2611 -1.2300 -0.4320 +19758TIP3 OH214665 6.588 3.506 23.493 -0.1424 -0.5451 -0.3109 +19758TIP3 H114666 6.675 3.515 23.531 -0.1050 -0.5720 -0.3919 +19758TIP3 H214667 6.568 3.412 23.501 0.4369 -0.7929 -1.6159 +19759TIP3 OH214668 0.226 10.919 20.091 0.5983 -0.8080 0.1976 +19759TIP3 H114669 0.175 10.995 20.064 0.8590 -1.2621 -1.6575 +19759TIP3 H214670 0.274 10.949 20.169 -0.5135 0.4080 0.4394 +19760TIP3 OH214671 10.787 2.163 11.723 0.3036 -0.2022 0.3999 +19760TIP3 H114672 10.856 2.102 11.697 1.1152 0.5082 0.8162 +19760TIP3 H214673 10.834 2.243 11.746 -0.7477 0.6708 -0.3659 +19761TIP3 OH214674 4.261 2.821 19.988 0.0563 0.5815 -0.3720 +19761TIP3 H114675 4.209 2.859 20.058 -0.6309 2.0866 -1.6316 +19761TIP3 H214676 4.350 2.853 20.003 0.0083 0.5070 0.0679 +19762TIP3 OH214677 7.304 5.702 20.634 -0.0275 -0.7540 0.5365 +19762TIP3 H114678 7.385 5.714 20.683 0.2431 -0.7730 0.1025 +19762TIP3 H214679 7.332 5.702 20.542 -0.5947 -0.1304 0.3565 +19763TIP3 OH214680 2.713 1.531 2.868 0.3191 -0.0717 -1.0774 +19763TIP3 H114681 2.636 1.475 2.863 0.1419 0.2684 -2.2566 +19763TIP3 H214682 2.769 1.501 2.796 -0.0784 1.6863 -2.1767 +19764TIP3 OH214683 11.190 9.206 23.306 0.5340 0.3860 -0.2911 +19764TIP3 H114684 11.105 9.211 23.349 0.3341 2.8718 -0.8580 +19764TIP3 H214685 11.170 9.212 23.212 1.2477 -0.7391 -0.5388 +19765TIP3 OH214686 3.547 1.925 11.830 0.0551 -0.3420 0.1869 +19765TIP3 H114687 3.591 1.987 11.771 -0.0798 -0.7023 -0.2931 +19765TIP3 H214688 3.551 1.841 11.784 -0.3507 -0.5546 0.5390 +19766TIP3 OH214689 2.354 3.178 0.732 0.0868 0.3551 0.1192 +19766TIP3 H114690 2.408 3.255 0.715 -0.3752 1.1814 2.0709 +19766TIP3 H214691 2.318 3.193 0.819 -1.0785 -1.4743 0.0113 +19767TIP3 OH214692 8.795 3.923 10.874 0.0036 -0.2103 -0.8891 +19767TIP3 H114693 8.727 3.912 10.940 1.4138 0.0944 0.6853 +19767TIP3 H214694 8.750 3.912 10.791 -1.6162 -1.7855 0.1351 +19768TIP3 OH214695 0.142 10.380 3.452 -0.3987 -0.5553 -0.3530 +19768TIP3 H114696 0.236 10.397 3.444 -0.5748 0.9711 0.4993 +19768TIP3 H214697 0.136 10.286 3.468 0.8608 -0.9687 -1.9833 +19769TIP3 OH214698 0.305 6.224 1.951 0.7517 -0.0942 0.6310 +19769TIP3 H114699 0.304 6.260 2.040 3.5543 -0.0988 0.7499 +19769TIP3 H214700 0.334 6.297 1.896 3.0960 -1.1053 0.3885 +19770TIP3 OH214701 5.139 8.233 22.435 -0.3189 0.9031 0.2074 +19770TIP3 H114702 5.194 8.183 22.496 -0.2854 0.9597 0.2228 +19770TIP3 H214703 5.198 8.300 22.400 0.1206 -0.1566 -1.1524 +19771TIP3 OH214704 3.161 6.904 11.526 -0.4722 -0.4886 0.0648 +19771TIP3 H114705 3.176 6.810 11.533 0.6829 -0.2860 0.4627 +19771TIP3 H214706 3.075 6.912 11.483 0.9682 -1.7604 -3.4555 +19772TIP3 OH214707 11.262 10.586 8.670 -0.3032 -0.1766 -0.1183 +19772TIP3 H114708 11.168 10.569 8.678 -0.5546 0.9776 -0.5103 +19772TIP3 H214709 11.292 10.592 8.761 -0.4127 -1.4355 0.0316 +19773TIP3 OH214710 8.646 5.135 3.442 0.0105 -0.2774 -0.3083 +19773TIP3 H114711 8.741 5.130 3.452 0.4367 3.3068 -1.1939 +19773TIP3 H214712 8.614 5.054 3.482 3.2662 -0.6429 2.0163 +19774TIP3 OH214713 5.795 1.683 23.083 0.5414 -0.1782 0.2703 +19774TIP3 H114714 5.715 1.734 23.096 1.2104 0.9729 0.0726 +19774TIP3 H214715 5.775 1.596 23.118 -0.4350 0.4047 1.2036 +19775TIP3 OH214716 8.624 0.086 10.769 0.0940 0.5655 0.2274 +19775TIP3 H114717 8.542 0.131 10.751 -1.4926 -0.6052 3.6381 +19775TIP3 H214718 8.670 0.142 10.831 1.2375 0.5388 -0.5671 +19776TIP3 OH214719 5.073 1.564 22.640 0.3144 -0.0313 0.6667 +19776TIP3 H114720 5.144 1.501 22.652 0.7134 0.2903 0.0454 +19776TIP3 H214721 5.000 1.528 22.690 1.3051 0.2920 2.3947 +19777TIP3 OH214722 11.179 6.658 19.067 0.2830 -0.4501 0.0034 +19777TIP3 H114723 11.165 6.741 19.113 -0.2990 0.5432 -1.8773 +19777TIP3 H214724 11.092 6.616 19.066 0.3233 -0.5307 -0.0962 +19778TIP3 OH214725 4.952 9.233 1.045 -0.2536 -0.6588 -0.7715 +19778TIP3 H114726 4.879 9.243 0.984 0.7392 0.6602 -1.7983 +19778TIP3 H214727 5.029 9.218 0.990 0.4864 -0.6036 0.2082 +19779TIP3 OH214728 9.788 9.126 21.989 0.6966 0.2303 0.1147 +19779TIP3 H114729 9.827 9.068 21.923 1.2972 1.0505 -0.2758 +19779TIP3 H214730 9.778 9.071 22.066 4.3256 0.3029 0.8431 +19780TIP3 OH214731 4.917 9.258 11.138 -0.0573 -0.3751 0.3778 +19780TIP3 H114732 4.890 9.349 11.154 -0.1017 -0.3281 0.0468 +19780TIP3 H214733 4.872 9.234 11.057 -0.3892 -0.8383 0.6903 +19781TIP3 OH214734 1.787 3.642 22.479 0.2826 -0.2463 -0.1423 +19781TIP3 H114735 1.798 3.633 22.384 0.9922 3.0568 -0.4907 +19781TIP3 H214736 1.849 3.579 22.516 -0.4679 -2.0828 -1.7750 +19782TIP3 OH214737 6.574 6.658 2.849 0.0822 0.7942 0.6742 +19782TIP3 H114738 6.564 6.748 2.817 -0.7850 0.7565 0.8122 +19782TIP3 H214739 6.596 6.668 2.942 0.1691 0.8620 0.6471 +19783TIP3 OH214740 0.357 0.384 12.809 -0.6520 -0.1647 -0.3687 +19783TIP3 H114741 0.412 0.317 12.768 -0.9892 -1.4003 1.1164 +19783TIP3 H214742 0.359 0.458 12.747 0.1848 -1.3169 -1.7849 +19784TIP3 OH214743 1.619 11.388 11.082 0.1870 -0.2432 0.1256 +19784TIP3 H114744 1.666 11.306 11.093 -1.1210 -1.0450 0.0350 +19784TIP3 H214745 1.527 11.361 11.075 -0.1703 1.1432 -0.8911 +19785TIP3 OH214746 7.776 6.988 21.703 0.7014 -0.2832 0.2250 +19785TIP3 H114747 7.743 6.928 21.769 2.4786 -1.9752 -0.3165 +19785TIP3 H214748 7.736 6.958 21.621 2.5784 -1.6414 -0.2543 +19786TIP3 OH214749 8.090 7.826 0.195 -0.7445 -0.1500 0.2893 +19786TIP3 H114750 8.136 7.808 0.112 0.9726 1.8821 0.7180 +19786TIP3 H214751 8.024 7.891 0.171 -1.1011 -0.5039 0.3036 +19787TIP3 OH214752 6.931 8.377 21.261 -0.0659 0.1104 0.2548 +19787TIP3 H114753 6.895 8.344 21.179 0.9131 -0.1873 -0.0687 +19787TIP3 H214754 6.885 8.460 21.276 -1.8861 -0.9267 0.6054 +19788TIP3 OH214755 8.033 2.065 20.146 0.0823 -0.4023 0.1492 +19788TIP3 H114756 8.038 2.119 20.225 0.3471 -0.7082 0.3470 +19788TIP3 H214757 7.942 2.036 20.143 -0.7745 2.1371 -1.3865 +19789TIP3 OH214758 2.009 4.017 20.460 0.0463 -0.3840 0.1742 +19789TIP3 H114759 2.082 4.078 20.460 0.2351 -0.6025 -0.5748 +19789TIP3 H214760 2.021 3.965 20.381 -0.7311 -0.6451 0.2181 +19790TIP3 OH214761 5.841 10.926 8.738 -0.5076 -0.4387 -0.5456 +19790TIP3 H114762 5.797 10.917 8.654 -0.1812 -1.3120 -0.6317 +19790TIP3 H214763 5.788 10.874 8.799 1.0498 -2.6316 -0.9132 +19791TIP3 OH214764 4.949 7.521 22.583 -0.0729 -0.1064 -0.0763 +19791TIP3 H114765 4.917 7.594 22.636 -0.6811 -0.1973 -0.3158 +19791TIP3 H214766 4.996 7.562 22.510 1.0282 0.0192 0.6732 +19792TIP3 OH214767 6.474 0.195 16.436 0.4838 -0.0161 0.4056 +19792TIP3 H114768 6.488 0.269 16.376 0.7605 0.6138 1.2382 +19792TIP3 H214769 6.561 0.174 16.470 0.1016 0.8485 1.9991 +19793TIP3 OH214770 11.652 5.139 3.989 -0.0014 -0.1935 -0.0251 +19793TIP3 H114771 11.578 5.160 3.932 -0.0702 0.5620 0.3382 +19793TIP3 H214772 11.703 5.220 3.993 0.9285 -0.7369 -0.3824 +19794TIP3 OH214773 6.427 1.933 16.823 0.0575 -0.5898 0.1407 +19794TIP3 H114774 6.364 1.963 16.757 -0.0546 -0.6178 0.2332 +19794TIP3 H214775 6.502 1.992 16.814 -0.2521 -0.1343 0.4699 +19795TIP3 OH214776 7.063 6.437 3.139 -0.1176 0.1121 -0.3852 +19795TIP3 H114777 7.038 6.389 3.218 1.3511 -1.2667 -0.7065 +19795TIP3 H214778 7.153 6.408 3.121 0.2326 1.7716 -1.5414 +19796TIP3 OH214779 9.992 2.305 22.889 0.0390 0.6475 0.4535 +19796TIP3 H114780 9.927 2.371 22.866 0.2535 0.7928 0.2628 +19796TIP3 H214781 10.047 2.347 22.956 -1.0004 -0.0042 1.7722 +19797TIP3 OH214782 10.020 8.253 23.447 -0.5875 -0.2134 -0.7436 +19797TIP3 H114783 9.960 8.184 23.475 -1.3224 1.2175 1.5105 +19797TIP3 H214784 10.090 8.251 23.513 0.8560 -0.5658 -2.2168 +19798TIP3 OH214785 6.238 10.859 17.020 -0.1529 -0.5465 0.0951 +19798TIP3 H114786 6.241 10.931 16.957 -0.3245 0.4804 1.2302 +19798TIP3 H214787 6.270 10.783 16.971 -2.3948 -0.3245 -1.9028 +19799TIP3 OH214788 3.791 8.498 0.706 0.8859 0.3531 -0.2100 +19799TIP3 H114789 3.716 8.465 0.756 1.5043 1.1082 1.2811 +19799TIP3 H214790 3.850 8.423 0.700 0.9103 0.3175 0.4161 +19800TIP3 OH214791 3.633 10.932 16.045 0.0948 0.6151 -0.9034 +19800TIP3 H114792 3.704 10.981 16.086 0.5679 0.2268 -1.2448 +19800TIP3 H214793 3.588 10.890 16.118 0.5392 0.4395 -0.7223 +19801TIP3 OH214794 7.570 1.245 22.837 -0.0160 -0.3873 -0.9444 +19801TIP3 H114795 7.665 1.248 22.824 -0.1089 0.8969 -1.5210 +19801TIP3 H214796 7.553 1.306 22.909 -0.4847 0.1537 -1.4989 +19802TIP3 OH214797 7.688 8.260 22.481 -0.4516 -0.0513 -0.1997 +19802TIP3 H114798 7.604 8.280 22.439 0.6920 0.8530 -2.1860 +19802TIP3 H214799 7.745 8.332 22.456 1.0916 -0.9289 0.6477 +19803TIP3 OH214800 3.455 11.382 19.620 0.2231 0.4347 0.5379 +19803TIP3 H114801 3.534 11.345 19.658 0.0826 0.7296 1.1272 +19803TIP3 H214802 3.386 11.364 19.684 -0.3419 -0.4413 -0.2841 +19804TIP3 OH214803 0.756 0.496 23.241 -0.2016 -0.5121 0.1911 +19804TIP3 H114804 0.670 0.479 23.204 -0.2314 0.9734 -0.5076 +19804TIP3 H214805 0.790 0.570 23.190 -0.4850 2.0562 3.3845 +19805TIP3 OH214806 2.290 1.402 21.924 -0.0174 -0.0547 -0.1602 +19805TIP3 H114807 2.346 1.426 21.850 -1.0716 -0.0737 -0.9815 +19805TIP3 H214808 2.281 1.307 21.919 0.0102 -0.0719 0.0726 +19806TIP3 OH214809 10.592 1.105 1.436 -0.7366 -0.2001 0.0902 +19806TIP3 H114810 10.651 1.179 1.428 -0.4325 -0.5446 -1.1762 +19806TIP3 H214811 10.551 1.114 1.522 0.2230 0.7341 0.4528 +19807TIP3 OH214812 5.762 10.042 1.041 -0.1168 0.5453 -0.0694 +19807TIP3 H114813 5.723 10.083 1.118 -0.3404 0.9403 -0.3876 +19807TIP3 H214814 5.725 10.090 0.967 1.7039 1.6030 -0.3681 +19808TIP3 OH214815 4.128 11.370 21.228 0.6537 -0.9191 0.1413 +19808TIP3 H114816 4.107 11.441 21.289 -0.2834 -2.3848 1.6124 +19808TIP3 H214817 4.204 11.402 21.179 -0.1825 1.3820 0.2094 +19809TIP3 OH214818 3.641 4.046 21.326 0.3111 0.0623 -0.3180 +19809TIP3 H114819 3.706 4.116 21.327 -0.0152 0.3750 -0.8626 +19809TIP3 H214820 3.566 4.082 21.280 -0.0506 -0.4821 -0.1764 +19810TIP3 OH214821 1.526 10.726 22.273 -0.0850 -0.9426 -0.1307 +19810TIP3 H114822 1.445 10.693 22.233 -0.7930 2.6449 -2.0292 +19810TIP3 H214823 1.596 10.688 22.221 -0.7005 -1.3057 -0.7097 +19811TIP3 OH214824 0.635 6.265 23.473 -0.1943 0.5042 0.0703 +19811TIP3 H114825 0.713 6.215 23.450 -0.5351 -0.7377 1.4823 +19811TIP3 H214826 0.628 6.257 23.568 -1.7071 1.0943 0.0354 +19812TIP3 OH214827 10.428 9.085 21.093 -0.2919 0.7804 -0.0810 +19812TIP3 H114828 10.445 8.991 21.093 0.7073 0.9278 1.5758 +19812TIP3 H214829 10.493 9.121 21.032 0.2588 0.5234 0.3419 +19813TIP3 OH214830 3.846 2.007 22.141 -0.0411 0.6395 0.4577 +19813TIP3 H114831 3.873 1.948 22.070 -0.1897 0.9375 0.1514 +19813TIP3 H214832 3.757 2.031 22.119 -0.2840 0.2946 1.0499 +19814TIP3 OH214833 0.085 7.971 0.083 -0.9627 -0.7703 0.0000 +19814TIP3 H114834 0.068 7.994 -0.008 1.0684 -0.7141 -0.4213 +19814TIP3 H214835 0.000 7.945 0.118 -2.3488 1.8185 -1.1255 +19815TIP3 OH214836 5.517 0.031 21.228 0.1207 0.3287 0.5453 +19815TIP3 H114837 5.567 -0.030 21.282 0.3530 0.5800 0.6177 +19815TIP3 H214838 5.528 0.116 21.271 0.5187 0.5791 -0.0339 +19816TIP3 OH214839 3.894 9.741 8.925 0.8194 0.2920 -0.7190 +19816TIP3 H114840 3.979 9.705 8.902 0.1372 -2.1648 0.2925 +19816TIP3 H214841 3.894 9.746 9.020 0.3581 1.7356 -0.7655 +19817TIP3 OH214842 3.905 0.102 15.261 -0.4205 0.0747 0.0569 +19817TIP3 H114843 3.822 0.140 15.233 -1.2705 -0.6819 1.4783 +19817TIP3 H214844 3.969 0.172 15.244 -1.1243 0.2813 -2.0739 +19818TIP3 OH214845 7.163 0.051 3.561 -0.3557 -0.6778 0.0361 +19818TIP3 H114846 7.244 0.005 3.585 0.9130 0.1849 -2.2302 +19818TIP3 H214847 7.114 -0.013 3.509 0.1636 -0.3766 -0.8533 +19819TIP3 OH214848 1.998 7.000 0.229 0.1697 -0.1337 -0.7852 +19819TIP3 H114849 2.081 7.046 0.240 0.3988 -0.5592 -0.7125 +19819TIP3 H214850 2.023 6.909 0.213 -0.3026 -0.4057 0.0077 +19820TIP3 OH214851 4.525 10.123 23.095 0.0541 0.5459 -0.3189 +19820TIP3 H114852 4.604 10.146 23.145 -1.1588 1.0336 1.4676 +19820TIP3 H214853 4.473 10.070 23.156 -0.1946 -1.3874 -2.1148 +19821TIP3 OH214854 4.107 11.144 0.023 0.1851 -0.5317 -0.1978 +19821TIP3 H114855 4.195 11.108 0.033 0.2614 0.0246 1.2943 +19821TIP3 H214856 4.059 11.112 0.099 -0.7776 -0.4302 -0.7442 +19822TIP3 OH214857 1.079 1.266 0.426 0.6901 -0.5496 -0.2657 +19822TIP3 H114858 1.015 1.278 0.356 1.6413 0.5988 -0.9706 +19822TIP3 H214859 1.130 1.347 0.427 -0.3776 0.2400 2.9110 +19823TIP3 OH214860 2.579 8.117 3.299 0.1337 0.2240 0.0874 +19823TIP3 H114861 2.531 8.035 3.312 -1.3467 0.9555 -0.5106 +19823TIP3 H214862 2.632 8.102 3.221 -0.1166 -0.1752 -0.0087 +19824TIP3 OH214863 9.278 3.207 23.446 -0.0471 0.5602 0.4126 +19824TIP3 H114864 9.301 3.290 23.404 0.0075 0.3156 -0.0467 +19824TIP3 H214865 9.214 3.231 23.513 0.3573 1.0396 0.6335 +19825TIP3 OH214866 4.668 1.601 21.959 -0.5874 -0.0636 -0.0751 +19825TIP3 H114867 4.739 1.629 21.901 0.3426 -1.1763 0.4993 +19825TIP3 H214868 4.696 1.628 22.046 0.9225 -3.6145 0.6991 +19826TIP3 OH214869 8.470 4.324 0.509 -0.0238 0.3970 0.0816 +19826TIP3 H114870 8.489 4.323 0.415 0.2319 1.5056 0.1016 +19826TIP3 H214871 8.415 4.248 0.524 -0.3138 0.3797 -1.0236 +19827TIP3 OH214872 3.135 4.114 12.341 0.1843 0.4004 -0.6726 +19827TIP3 H114873 3.146 4.044 12.406 -1.7587 0.6855 0.0156 +19827TIP3 H214874 3.041 4.126 12.333 0.4347 2.8417 -0.8833 +19828TIP3 OH214875 11.514 4.520 14.220 -0.2127 -0.7966 0.0693 +19828TIP3 H114876 11.526 4.580 14.147 1.1621 -0.3758 0.6018 +19828TIP3 H214877 11.420 4.511 14.229 -0.4269 0.5277 -0.6424 +19829TIP3 OH214878 7.461 9.924 22.088 0.6064 0.8582 0.1841 +19829TIP3 H114879 7.368 9.944 22.100 0.3606 -1.4734 3.0338 +19829TIP3 H214880 7.466 9.829 22.084 2.9056 0.8947 0.4166 +19830TIP3 OH214881 3.045 10.434 22.247 -0.6982 0.3909 0.0421 +19830TIP3 H114882 3.114 10.369 22.262 -0.9767 0.1226 0.1766 +19830TIP3 H214883 2.966 10.392 22.280 -0.6974 1.2421 1.1777 +19831TIP3 OH214884 5.370 0.510 1.647 -0.1641 0.4875 -0.3872 +19831TIP3 H114885 5.372 0.415 1.642 -1.9775 0.3894 0.1979 +19831TIP3 H214886 5.401 0.530 1.735 -1.6641 0.2980 0.2132 +19832TIP3 OH214887 0.314 2.423 3.217 0.5276 -0.3420 0.1091 +19832TIP3 H114888 0.325 2.469 3.300 -0.4828 -1.2686 0.7903 +19832TIP3 H214889 0.326 2.490 3.150 -0.7232 0.8888 1.0611 +19833TIP3 OH214890 7.983 7.687 14.047 -0.4315 0.0791 0.2799 +19833TIP3 H114891 7.965 7.700 14.141 -1.4215 0.6142 0.0326 +19833TIP3 H214892 8.035 7.763 14.022 0.2533 -0.3071 0.4857 +19834TIP3 OH214893 11.148 3.318 0.224 0.2226 0.0911 0.1382 +19834TIP3 H114894 11.111 3.384 0.165 1.3573 -0.6262 -1.4428 +19834TIP3 H214895 11.072 3.280 0.268 -0.5288 1.7426 0.3385 +19835TIP3 OH214896 8.081 9.398 3.031 0.2193 0.3121 -0.1420 +19835TIP3 H114897 8.014 9.364 3.090 -0.2339 -3.6141 -2.5256 +19835TIP3 H214898 8.042 9.476 2.992 -2.8402 -1.4789 -0.9627 +19836TIP3 OH214899 3.540 3.317 19.668 -0.3586 -0.2787 -0.2482 +19836TIP3 H114900 3.538 3.264 19.588 1.2330 -1.0114 0.1538 +19836TIP3 H214901 3.508 3.259 19.736 -0.5470 -0.0492 -0.1398 +19837TIP3 OH214902 7.102 5.249 22.398 0.1011 -0.1918 -0.3098 +19837TIP3 H114903 7.074 5.159 22.382 1.4790 -0.7051 0.0204 +19837TIP3 H214904 7.152 5.245 22.480 1.0163 0.6828 -0.7979 +19838TIP3 OH214905 3.330 10.482 22.910 0.0944 -0.0428 -0.3105 +19838TIP3 H114906 3.353 10.417 22.844 1.0514 0.6335 -0.6568 +19838TIP3 H214907 3.391 10.465 22.983 -0.0638 0.0713 -0.1514 +19839TIP3 OH214908 3.755 2.635 21.428 -0.3581 -0.6498 0.2214 +19839TIP3 H114909 3.802 2.560 21.391 -0.0952 -1.1718 1.5589 +19839TIP3 H214910 3.825 2.696 21.454 -0.5837 0.3153 -1.3162 +19840TIP3 OH214911 11.032 6.356 23.266 0.1722 -0.2866 -0.1263 +19840TIP3 H114912 11.055 6.347 23.359 -3.2351 -1.8519 0.7060 +19840TIP3 H214913 11.036 6.450 23.250 -0.2350 0.1427 1.9647 +19841TIP3 OH214914 7.475 3.107 1.898 -0.0566 0.3646 0.0771 +19841TIP3 H114915 7.384 3.100 1.870 0.0647 -0.4212 -0.1381 +19841TIP3 H214916 7.499 3.199 1.882 -1.0941 0.8291 1.0451 +19842TIP3 OH214917 10.047 6.920 4.019 0.2214 -0.1822 -0.5990 +19842TIP3 H114918 9.996 6.972 4.080 -2.9914 -1.5924 -1.8740 +19842TIP3 H214919 10.131 6.907 4.063 -1.3375 0.2304 2.7985 +19843TIP3 OH214920 7.891 5.469 12.627 -0.1537 -0.6749 0.1254 +19843TIP3 H114921 7.857 5.547 12.583 0.3431 -0.1249 0.7096 +19843TIP3 H214922 7.843 5.466 12.710 -0.7668 -1.4627 -0.2423 +19844TIP3 OH214923 3.691 9.041 2.247 0.2685 -0.1221 0.5458 +19844TIP3 H114924 3.769 9.068 2.198 0.2583 -0.0091 0.5922 +19844TIP3 H214925 3.693 9.093 2.327 -0.5298 0.8223 -0.0172 +19845TIP3 OH214926 2.835 8.809 1.987 -0.1007 0.6636 0.0112 +19845TIP3 H114927 2.789 8.824 1.904 -0.4377 2.4454 0.4685 +19845TIP3 H214928 2.926 8.830 1.968 0.5904 -2.5497 -0.8090 +19846TIP3 OH214929 4.727 10.104 23.316 -0.1871 0.1356 -0.0889 +19846TIP3 H114930 4.818 10.080 23.300 -0.4287 -1.6404 0.9970 +19846TIP3 H214931 4.712 10.084 23.409 -2.0629 -0.9190 -0.5664 +19847TIP3 OH214932 5.828 2.630 21.928 -0.1712 -0.3137 0.8320 +19847TIP3 H114933 5.817 2.675 21.844 1.4164 -1.7268 -0.1914 +19847TIP3 H214934 5.739 2.617 21.960 -0.8311 0.0476 -0.7554 +19848TIP3 OH214935 10.905 10.018 21.602 -0.2746 0.1485 0.4822 +19848TIP3 H114936 10.972 10.009 21.670 -1.7317 -1.4473 1.8252 +19848TIP3 H214937 10.823 10.001 21.648 -1.4295 0.0635 -1.4928 +19849TIP3 OH214938 0.976 7.795 21.390 0.1749 0.0578 -0.0048 +19849TIP3 H114939 1.003 7.818 21.479 1.1678 -0.4469 -0.1563 +19849TIP3 H214940 0.980 7.699 21.388 -1.3249 -0.0184 -0.1548 +19850TIP3 OH214941 2.802 7.850 20.376 -0.0268 0.2307 -0.1048 +19850TIP3 H114942 2.826 7.771 20.328 -1.2010 0.1354 -0.5781 +19850TIP3 H214943 2.725 7.825 20.426 -0.7211 1.2007 -0.6489 +19851TIP3 OH214944 8.920 9.483 3.482 0.1366 0.1279 0.4223 +19851TIP3 H114945 8.991 9.442 3.433 -0.4508 -0.8393 0.3750 +19851TIP3 H214946 8.880 9.412 3.531 -0.0778 0.8726 1.3481 +19852TIP3 OH214947 4.785 5.933 20.430 -0.0785 -0.2459 0.4133 +19852TIP3 H114948 4.774 5.860 20.369 0.4824 -0.2279 0.2843 +19852TIP3 H214949 4.696 5.952 20.462 -0.4007 -0.1288 -0.5355 +19853TIP3 OH214950 7.462 10.519 23.005 0.3055 -0.1648 -0.7351 +19853TIP3 H114951 7.383 10.531 22.953 1.1066 0.6107 -1.8057 +19853TIP3 H214952 7.453 10.430 23.042 -0.6382 -0.4225 -1.5506 +19854TIP3 OH214953 7.336 10.766 2.888 -0.0573 0.2578 0.0700 +19854TIP3 H114954 7.368 10.856 2.887 0.5282 0.0621 -1.6518 +19854TIP3 H214955 7.407 10.716 2.928 0.7568 0.2107 -1.3548 +19855TIP3 OH214956 5.955 10.528 0.883 0.2207 0.2863 -0.4249 +19855TIP3 H114957 5.916 10.603 0.928 0.4186 0.4736 -0.5598 +19855TIP3 H214958 6.026 10.566 0.831 -1.7236 0.5334 -3.1274 +19856TIP3 OH214959 8.289 3.542 1.393 -0.1527 0.3158 0.5418 +19856TIP3 H114960 8.255 3.631 1.381 0.4186 0.7421 1.9451 +19856TIP3 H214961 8.285 3.527 1.487 0.9350 -0.6669 0.4555 +19857TIP3 OH214962 1.914 10.513 21.683 -0.1944 0.4177 -0.0796 +19857TIP3 H114963 1.976 10.533 21.753 0.2828 -1.8346 0.2047 +19857TIP3 H214964 1.866 10.437 21.714 -1.0300 0.2915 -1.5819 +19858TIP3 OH214965 3.125 4.481 18.829 0.1539 -0.4335 -0.0215 +19858TIP3 H114966 3.088 4.533 18.759 0.0502 -1.6237 -0.8830 +19858TIP3 H214967 3.171 4.544 18.884 -1.9495 0.8838 0.3213 +19859TIP3 OH214968 7.378 1.941 2.015 0.3987 -0.3370 -0.5769 +19859TIP3 H114969 7.418 1.856 1.998 1.0391 0.4510 -3.7506 +19859TIP3 H214970 7.453 2.000 2.027 -0.0384 -0.2531 2.3460 +19860TIP3 OH214971 5.406 4.302 3.574 -0.5036 0.2856 0.2825 +19860TIP3 H114972 5.323 4.325 3.531 -0.5295 -1.9485 -1.0449 +19860TIP3 H214973 5.471 4.357 3.530 -0.9381 0.1731 -0.5272 +19861TIP3 OH214974 8.321 5.745 22.892 0.2510 -0.3577 0.2631 +19861TIP3 H114975 8.239 5.716 22.853 -0.0503 -0.3134 0.8601 +19861TIP3 H214976 8.336 5.832 22.855 0.9901 -1.1118 -1.2827 +19862TIP3 OH214977 1.396 8.167 21.518 0.4076 -0.5448 -0.7499 +19862TIP3 H114978 1.338 8.127 21.453 1.4903 -0.7667 -1.6216 +19862TIP3 H214979 1.356 8.146 21.603 -1.7268 0.8641 -1.3440 +19863TIP3 OH214980 7.105 6.293 20.042 -0.2603 -0.1230 -0.1084 +19863TIP3 H114981 7.028 6.342 20.011 -0.5562 -0.9386 -0.7178 +19863TIP3 H214982 7.081 6.201 20.029 0.5800 -0.4051 0.2914 +19864TIP3 OH214983 2.269 11.446 8.114 -0.4511 -0.1948 -0.5621 +19864TIP3 H114984 2.266 11.372 8.053 -0.5982 -0.7505 0.1139 +19864TIP3 H214985 2.262 11.523 8.057 -2.3238 -0.7303 -1.1397 +19865TIP3 OH214986 5.504 7.274 2.154 -0.0521 -0.0478 0.1728 +19865TIP3 H114987 5.555 7.232 2.223 1.7353 1.9172 0.1701 +19865TIP3 H214988 5.460 7.347 2.198 2.4537 2.2978 -0.8998 +19866TIP3 OH214989 3.538 1.877 22.071 -0.1865 0.6208 -0.3551 +19866TIP3 H114990 3.555 1.966 22.042 2.0294 0.7576 1.1568 +19866TIP3 H214991 3.516 1.829 21.991 0.2031 2.1429 -1.4151 +19867TIP3 OH214992 1.678 2.786 20.732 -0.2492 -0.2077 -1.0342 +19867TIP3 H114993 1.732 2.802 20.809 -2.3533 0.3909 0.4020 +19867TIP3 H214994 1.591 2.819 20.756 -1.0778 -0.3344 -3.5344 +19868TIP3 OH214995 2.974 4.718 20.682 -0.2016 -0.2472 -0.1832 +19868TIP3 H114996 2.968 4.627 20.651 -1.4976 0.5290 -2.4772 +19868TIP3 H214997 3.043 4.716 20.748 -0.1547 -2.8878 -0.1843 +19869TIP3 OH214998 5.295 3.760 12.639 -0.3595 0.0523 0.3440 +19869TIP3 H114999 5.350 3.798 12.707 1.7126 1.0309 -1.7360 +19869TIP3 H215000 5.343 3.682 12.611 -0.5787 0.2790 -0.7147 +19870TIP3 OH215001 10.827 11.146 21.042 0.1803 -0.5089 0.0387 +19870TIP3 H115002 10.854 11.236 21.024 -0.4021 -0.2348 0.5178 +19870TIP3 H215003 10.749 11.154 21.097 0.0464 -1.3064 -0.0176 +19871TIP3 OH215004 6.528 9.300 12.630 0.0053 0.4157 0.1300 +19871TIP3 H115005 6.456 9.257 12.585 0.1694 0.4786 -0.1933 +19871TIP3 H215006 6.600 9.237 12.624 0.0584 0.4687 0.2120 +19872TIP3 OH215007 11.142 1.835 23.370 -0.4358 -0.6161 0.8387 +19872TIP3 H115008 11.213 1.879 23.416 0.0637 -0.7542 0.2052 +19872TIP3 H215009 11.149 1.743 23.396 0.5690 -0.9089 -0.3938 +19873TIP3 OH215010 7.868 11.056 21.756 0.4941 -0.1650 0.0848 +19873TIP3 H115011 7.785 11.031 21.798 0.1235 3.3153 1.7639 +19873TIP3 H215012 7.842 11.088 21.669 0.1232 0.3746 0.3868 +19874TIP3 OH215013 1.185 1.904 1.160 -0.7676 0.4479 0.0701 +19874TIP3 H115014 1.241 1.963 1.210 -0.9458 0.0149 0.8103 +19874TIP3 H215015 1.242 1.832 1.135 -0.5863 0.8555 -0.6986 +19875TIP3 OH215016 8.526 8.897 8.240 -0.2384 -0.0940 -0.2367 +19875TIP3 H115017 8.441 8.922 8.203 -0.0964 0.8438 0.0423 +19875TIP3 H215018 8.582 8.972 8.223 0.1253 -0.0919 0.8950 +19876TIP3 OH215019 8.002 5.133 20.294 0.2955 0.5141 -0.5953 +19876TIP3 H115020 7.927 5.150 20.351 0.8827 -0.7955 0.6500 +19876TIP3 H215021 8.045 5.218 20.285 -0.9953 1.1691 -0.8686 +19877TIP3 OH215022 6.628 1.157 23.561 0.4587 0.1577 -0.2337 +19877TIP3 H115023 6.545 1.121 23.528 1.6826 -0.9803 -2.2848 +19877TIP3 H215024 6.695 1.101 23.522 2.2943 2.1443 -0.0862 +19878TIP3 OH215025 2.043 8.401 2.000 0.1767 -0.1145 0.4875 +19878TIP3 H115026 1.984 8.337 2.040 -3.1270 1.7319 -1.0414 +19878TIP3 H215027 2.053 8.371 1.910 -0.0081 0.5764 0.2288 +19879TIP3 OH215028 2.551 7.274 22.257 -0.1563 -0.2258 0.1605 +19879TIP3 H115029 2.589 7.362 22.250 -1.2832 0.3101 0.4900 +19879TIP3 H215030 2.625 7.217 22.276 0.3870 0.9233 1.6922 +19880TIP3 OH215031 10.706 0.606 20.797 -0.0671 -0.4249 -0.3364 +19880TIP3 H115032 10.740 0.679 20.848 0.6486 -1.0662 0.1336 +19880TIP3 H215033 10.679 0.645 20.714 0.4929 0.3399 -0.1709 +19881TIP3 OH215034 5.854 0.928 20.561 -0.1767 -0.3906 0.0489 +19881TIP3 H115035 5.868 0.835 20.573 -2.4674 -0.6236 1.5686 +19881TIP3 H215036 5.759 0.937 20.550 0.0561 1.7017 -0.8471 +19882TIP3 OH215037 2.352 10.544 23.456 0.3291 0.0500 0.0493 +19882TIP3 H115038 2.445 10.542 23.432 -0.0055 0.0348 -1.3082 +19882TIP3 H215039 2.350 10.590 23.540 1.4501 1.0478 -0.4395 +19883TIP3 OH215040 3.404 5.549 0.127 0.3962 -0.2152 0.4171 +19883TIP3 H115041 3.420 5.495 0.049 1.3889 0.4571 0.1325 +19883TIP3 H215042 3.322 5.515 0.163 -0.2509 -0.3457 -1.0958 +19884TIP3 OH215043 1.600 1.626 21.882 -0.2749 -0.1890 -0.5450 +19884TIP3 H115044 1.564 1.713 21.866 0.3383 0.6300 2.0423 +19884TIP3 H215045 1.695 1.638 21.878 -0.1808 -0.6657 0.1736 +19885TIP3 OH215046 3.521 1.085 1.175 0.2251 -0.1122 -0.1497 +19885TIP3 H115047 3.586 1.155 1.170 0.6091 -0.4098 0.4761 +19885TIP3 H215048 3.572 1.007 1.196 -0.1220 -0.7048 -1.4439 +19886TIP3 OH215049 5.046 7.073 22.140 0.1928 0.7620 0.1058 +19886TIP3 H115050 5.048 6.978 22.145 -0.5281 0.7329 -0.0244 +19886TIP3 H215051 5.096 7.095 22.061 1.8769 0.6003 1.0874 +19887TIP3 OH215052 4.130 4.730 19.811 0.5485 -0.2305 -0.0666 +19887TIP3 H115053 4.103 4.818 19.836 1.1123 -0.3250 0.8956 +19887TIP3 H215054 4.189 4.701 19.881 1.6226 -0.7656 -1.1587 +19888TIP3 OH215055 8.691 8.862 23.377 0.8516 0.1749 0.2652 +19888TIP3 H115056 8.739 8.910 23.445 -1.0337 -1.1453 2.7097 +19888TIP3 H215057 8.657 8.785 23.422 2.2926 -2.6514 -3.0835 +19889TIP3 OH215058 5.921 8.753 0.738 -0.3580 0.3692 -0.0681 +19889TIP3 H115059 5.892 8.837 0.772 1.8108 0.1964 2.5680 +19889TIP3 H215060 5.841 8.703 0.724 -1.6235 2.5027 -0.7421 +19890TIP3 OH215061 9.522 1.257 21.428 -0.1670 0.4827 0.3228 +19890TIP3 H115062 9.573 1.206 21.365 -1.9207 -0.2895 -0.5149 +19890TIP3 H215063 9.487 1.330 21.377 -1.3141 0.0495 0.4842 +19891TIP3 OH215064 6.083 4.015 21.039 0.2122 0.3674 0.6520 +19891TIP3 H115065 6.051 4.093 20.995 0.4386 -0.0464 -0.2869 +19891TIP3 H215066 6.135 3.970 20.972 -1.0222 -1.2749 0.7445 +19892TIP3 OH215067 3.027 1.655 0.117 0.7239 0.2648 -0.5076 +19892TIP3 H115068 3.114 1.672 0.080 1.0080 -0.3375 -0.1340 +19892TIP3 H215069 2.976 1.619 0.044 1.8051 -2.6244 0.0519 +19893TIP3 OH215070 9.352 4.167 2.291 -0.3192 0.1753 0.1521 +19893TIP3 H115071 9.270 4.146 2.246 -0.6750 -0.8650 1.2393 +19893TIP3 H215072 9.358 4.102 2.361 1.1814 0.5620 0.4123 +19894TIP3 OH215073 0.786 5.485 0.810 0.1625 1.2826 0.3904 +19894TIP3 H115074 0.763 5.577 0.794 -0.6570 1.1825 0.9364 +19894TIP3 H215075 0.740 5.463 0.891 -2.1437 -0.4858 -1.3069 +19895TIP3 OH215076 1.758 5.210 1.053 -0.2015 0.2795 0.4265 +19895TIP3 H115077 1.700 5.274 1.010 1.6346 2.0276 0.3986 +19895TIP3 H215078 1.780 5.148 0.984 -1.5400 -0.0876 0.2909 +19896TIP3 OH215079 8.310 4.117 22.496 0.3309 -0.3334 -0.0690 +19896TIP3 H115080 8.366 4.072 22.560 0.8025 0.6626 0.2372 +19896TIP3 H215081 8.253 4.173 22.549 0.9778 0.7808 -0.5109 +19897TIP3 OH215082 4.202 10.567 19.493 0.4705 -0.8900 -0.8021 +19897TIP3 H115083 4.225 10.585 19.402 -3.9650 1.1817 -1.7880 +19897TIP3 H215084 4.150 10.487 19.489 -1.8549 0.5180 -0.6555 +19898TIP3 OH215085 9.576 8.517 3.971 0.2877 -0.3684 0.5138 +19898TIP3 H115086 9.499 8.569 3.995 -0.7808 -2.6729 2.6123 +19898TIP3 H215087 9.540 8.433 3.941 1.9605 -1.2190 0.7485 +19899TIP3 OH215088 3.539 8.979 0.646 0.1980 0.3455 -0.2330 +19899TIP3 H115089 3.633 8.975 0.666 0.4265 3.2239 -0.2628 +19899TIP3 H215090 3.502 9.034 0.715 -1.0341 1.1636 -1.4991 +19900TIP3 OH215091 7.676 9.699 0.284 0.0174 -0.4224 -0.5500 +19900TIP3 H115092 7.640 9.779 0.247 1.5897 -0.1106 -1.4818 +19900TIP3 H215093 7.631 9.689 0.368 -0.4722 1.2162 -0.5846 +19901TIP3 OH215094 3.961 4.366 21.196 -0.7304 0.4340 -0.3961 +19901TIP3 H115095 3.947 4.273 21.215 1.1182 0.5697 2.1443 +19901TIP3 H215096 3.922 4.411 21.271 0.1716 1.5590 -0.5865 +19902TIP3 OH215097 10.980 10.311 14.466 0.0335 -0.0034 -0.4601 +19902TIP3 H115098 10.994 10.391 14.415 0.6866 -0.2031 -0.5983 +19902TIP3 H215099 10.929 10.340 14.542 -3.4103 -0.1214 -2.5129 +19903TIP3 OH215100 0.362 3.546 2.547 -0.1576 -0.3358 0.5842 +19903TIP3 H115101 0.375 3.623 2.603 -1.3748 -0.7161 1.4507 +19903TIP3 H215102 0.269 3.525 2.558 -0.1908 -1.0183 -0.8356 +19904TIP3 OH215103 0.367 11.170 13.085 0.0366 -0.0704 -0.0007 +19904TIP3 H115104 0.337 11.261 13.078 -0.4587 0.0663 2.5534 +19904TIP3 H215105 0.460 11.177 13.107 0.0758 -0.1772 -0.1386 +19905TIP3 OH215106 5.383 9.483 22.514 0.3749 0.0825 0.5436 +19905TIP3 H115107 5.299 9.455 22.551 -1.2441 2.0487 -1.3725 +19905TIP3 H215108 5.396 9.571 22.548 0.0755 0.9686 -1.4477 +19906TIP3 OH215109 10.777 3.712 22.388 -0.0692 0.1741 -0.3393 +19906TIP3 H115110 10.822 3.664 22.458 -1.1740 -0.3122 0.0503 +19906TIP3 H215111 10.848 3.750 22.336 0.8213 -1.0388 -0.0592 +19907TIP3 OH215112 5.750 8.872 6.566 -0.4365 0.4651 -0.1065 +19907TIP3 H115113 5.806 8.948 6.551 0.1907 -0.3069 -1.9965 +19907TIP3 H215114 5.797 8.818 6.629 -0.9802 1.6909 1.4071 +19908TIP3 OH215115 2.043 1.977 0.365 -0.6520 0.3308 -0.6223 +19908TIP3 H115116 2.052 2.003 0.274 -0.2369 -1.2349 -1.0610 +19908TIP3 H215117 2.096 2.041 0.414 0.7379 0.0461 -1.6880 +19909TIP3 OH215118 5.438 5.852 2.467 0.0080 -0.0394 -0.5362 +19909TIP3 H115119 5.399 5.781 2.518 2.9805 -1.0946 0.5388 +19909TIP3 H215120 5.499 5.808 2.408 0.8227 1.5343 -0.9289 +19910TIP3 OH215121 4.114 3.514 22.162 0.5469 0.0510 -0.0093 +19910TIP3 H115122 4.021 3.503 22.144 0.5253 -1.8249 1.0232 +19910TIP3 H215123 4.158 3.461 22.095 0.7940 -0.2613 0.3935 +19911TIP3 OH215124 9.506 10.567 3.567 -0.4171 -0.5150 0.1129 +19911TIP3 H115125 9.576 10.533 3.623 -0.5203 -1.2073 -0.1770 +19911TIP3 H215126 9.428 10.561 3.622 -0.5717 -1.4714 -0.1969 +19912TIP3 OH215127 7.024 7.561 22.318 0.2725 -0.1886 -0.2903 +19912TIP3 H115128 6.989 7.473 22.329 -0.8797 0.4537 1.6061 +19912TIP3 H215129 7.116 7.554 22.345 0.5510 -1.0215 -1.3609 +19913TIP3 OH215130 2.611 2.017 8.927 -0.4135 0.0356 0.2256 +19913TIP3 H115131 2.684 2.057 8.880 -0.2719 0.6192 0.9253 +19913TIP3 H215132 2.533 2.060 8.890 -0.3639 -0.1433 -0.0889 +19914TIP3 OH215133 0.942 7.430 0.287 -0.1963 0.1351 0.2316 +19914TIP3 H115134 0.906 7.504 0.237 2.4381 1.4965 0.2003 +19914TIP3 H215135 1.022 7.465 0.327 0.2198 -2.2512 1.6297 +19915TIP3 OH215136 3.761 5.859 19.821 0.4023 0.7950 -0.2764 +19915TIP3 H115137 3.826 5.791 19.804 0.0773 0.7144 -1.2851 +19915TIP3 H215138 3.767 5.917 19.745 -0.2748 1.1143 -0.0942 +19916TIP3 OH215139 11.478 0.693 20.015 0.4812 -0.6492 -0.6651 +19916TIP3 H115140 11.482 0.661 19.925 0.6106 1.0046 -1.2708 +19916TIP3 H215141 11.412 0.637 20.057 0.9648 -1.9368 -1.5568 +19917TIP3 OH215142 7.638 9.055 12.166 -0.6389 0.0729 -0.2336 +19917TIP3 H115143 7.675 9.090 12.086 0.4742 -2.3869 -0.8678 +19917TIP3 H215144 7.594 9.131 12.207 1.6882 2.1868 -1.3924 +19918TIP3 OH215145 3.764 10.316 15.557 0.5891 0.5654 -0.3275 +19918TIP3 H115146 3.696 10.381 15.571 -1.8939 -2.1733 1.5727 +19918TIP3 H215147 3.762 10.298 15.463 -1.2761 0.6406 -0.3336 +19919TIP3 OH215148 6.177 9.274 12.006 -0.4408 -0.3309 0.5496 +19919TIP3 H115149 6.115 9.272 11.933 0.0010 0.2941 0.1399 +19919TIP3 H215150 6.125 9.254 12.083 -1.4097 1.4554 0.3904 +19920TIP3 OH215151 0.131 4.536 11.218 0.2308 0.0783 -0.4770 +19920TIP3 H115152 0.181 4.511 11.295 -1.0649 1.6627 0.9714 +19920TIP3 H215153 0.039 4.532 11.246 -0.2908 0.4050 -2.0169 +19921TIP3 OH215154 10.373 6.890 3.546 -0.1636 -0.5757 0.3043 +19921TIP3 H115155 10.313 6.850 3.483 0.0103 0.2063 -0.3702 +19921TIP3 H215156 10.316 6.946 3.600 -0.5364 -2.2737 1.7573 +19922TIP3 OH215157 5.479 9.933 1.209 -0.0603 0.2057 -0.4866 +19922TIP3 H115158 5.468 9.842 1.183 -1.1560 0.5382 -1.2848 +19922TIP3 H215159 5.393 9.959 1.242 0.5247 0.6555 0.7340 +19923TIP3 OH215160 0.491 2.191 19.914 0.4233 0.1370 0.0513 +19923TIP3 H115161 0.563 2.251 19.932 0.3123 0.8034 -1.6141 +19923TIP3 H215162 0.440 2.191 19.995 1.3965 0.8996 0.6918 +19924TIP3 OH215163 11.419 5.637 18.799 0.7438 -0.4039 0.4382 +19924TIP3 H115164 11.476 5.672 18.730 -0.3185 0.9000 0.1903 +19924TIP3 H215165 11.347 5.699 18.805 -0.7754 -2.1027 0.6348 +19925TIP3 OH215166 3.835 9.544 19.070 -0.5603 -0.4115 0.5890 +19925TIP3 H115167 3.844 9.638 19.084 -0.5280 -0.3515 0.1796 +19925TIP3 H215168 3.924 9.511 19.074 -0.7334 -0.8437 3.4603 +19926TIP3 OH215169 9.973 4.268 12.633 -0.3827 -0.1709 0.3512 +19926TIP3 H115170 9.919 4.200 12.592 -0.7891 0.0056 0.5917 +19926TIP3 H215171 9.946 4.349 12.591 -1.1277 0.0756 1.2870 +19927TIP3 OH215172 8.085 10.558 23.376 -0.2969 -0.4435 0.1594 +19927TIP3 H115173 8.043 10.640 23.349 -1.1616 -0.6994 0.6830 +19927TIP3 H215174 8.170 10.584 23.411 -0.0587 0.1029 -0.7932 +19928TIP3 OH215175 1.983 5.373 11.633 0.2804 0.1636 0.4984 +19928TIP3 H115176 1.899 5.327 11.636 0.6899 -0.6589 -0.3315 +19928TIP3 H215177 2.040 5.317 11.581 1.4028 0.6398 1.1673 +19929TIP3 OH215178 3.900 8.932 22.302 0.0920 0.1570 -0.4165 +19929TIP3 H115179 3.969 8.990 22.268 -1.0692 1.1693 -1.1633 +19929TIP3 H215180 3.936 8.897 22.383 0.4917 2.7332 0.6169 +19930TIP3 OH215181 7.156 6.860 5.573 0.1745 0.0911 -0.3805 +19930TIP3 H115182 7.240 6.888 5.535 1.4362 -1.8299 0.7832 +19930TIP3 H215183 7.091 6.880 5.506 1.4627 2.1194 -1.1198 +19931TIP3 OH215184 7.639 10.225 23.491 -0.3349 -0.1144 -0.7355 +19931TIP3 H115185 7.669 10.136 23.508 -0.1145 0.3535 1.7321 +19931TIP3 H215186 7.717 10.270 23.459 -0.1059 -0.4720 -0.6875 +19932TIP3 OH215187 4.396 5.628 3.108 0.5978 0.3868 -0.6707 +19932TIP3 H115188 4.358 5.568 3.044 -1.5568 -0.2470 1.0443 +19932TIP3 H215189 4.418 5.573 3.183 -0.1552 1.5064 0.4241 +19933TIP3 OH215190 4.654 6.939 1.427 0.1534 0.7442 -0.0418 +19933TIP3 H115191 4.749 6.954 1.421 0.9337 -2.4337 2.0195 +19933TIP3 H215192 4.632 6.894 1.346 0.7571 0.0608 0.1635 +19934TIP3 OH215193 1.773 1.245 8.921 -0.5830 -0.4259 0.2086 +19934TIP3 H115194 1.729 1.176 8.971 -0.1822 -0.5001 0.4616 +19934TIP3 H215195 1.730 1.244 8.835 -1.4817 -0.1005 0.6369 +19935TIP3 OH215196 4.727 10.742 22.232 -0.3485 0.4970 -0.1158 +19935TIP3 H115197 4.725 10.742 22.136 0.1142 0.4259 -0.1308 +19935TIP3 H215198 4.751 10.653 22.256 -0.2461 0.5707 0.0598 +19936TIP3 OH215199 6.704 10.678 2.000 0.1926 0.3318 0.0765 +19936TIP3 H115200 6.767 10.751 1.995 -0.0311 0.6937 1.8056 +19936TIP3 H215201 6.685 10.670 2.093 -1.4178 -0.5724 -0.2963 +19937TIP3 OH215202 4.585 11.507 0.558 0.2025 -0.0805 -0.5415 +19937TIP3 H115203 4.521 11.474 0.621 -0.3351 1.2596 -0.3682 +19937TIP3 H215204 4.670 11.481 0.594 -0.0873 0.7511 0.8008 +19938TIP3 OH215205 2.332 1.407 20.577 0.3833 -0.1051 -0.1352 +19938TIP3 H115206 2.339 1.478 20.641 0.7361 0.3158 -0.6352 +19938TIP3 H215207 2.385 1.435 20.503 -2.0454 0.6358 -1.7376 +19939TIP3 OH215208 1.857 4.599 20.154 -0.5232 0.0141 -0.0648 +19939TIP3 H115209 1.870 4.694 20.147 1.5312 -0.2088 0.0865 +19939TIP3 H215210 1.762 4.588 20.157 -0.8059 2.0704 0.0169 +19940TIP3 OH215211 4.145 7.175 21.395 0.0175 0.5050 0.3619 +19940TIP3 H115212 4.062 7.129 21.382 0.3273 -0.0632 0.3628 +19940TIP3 H215213 4.212 7.114 21.364 0.3708 1.4062 -0.7315 +19941TIP3 OH215214 6.051 6.815 1.213 -0.0287 0.0279 0.4332 +19941TIP3 H115215 5.974 6.772 1.176 0.2108 1.1468 -1.5137 +19941TIP3 H215216 6.029 6.828 1.305 -1.8516 -0.3919 0.1012 +19942TIP3 OH215217 0.362 0.630 19.651 -0.4777 0.1137 -0.5362 +19942TIP3 H115218 0.440 0.582 19.623 -0.5340 0.1017 -0.6773 +19942TIP3 H215219 0.362 0.709 19.596 -0.4862 0.1829 -0.4354 +19943TIP3 OH215220 8.670 4.523 23.338 -0.3722 0.1399 -0.2660 +19943TIP3 H115221 8.681 4.428 23.334 0.8005 0.2655 -0.4504 +19943TIP3 H215222 8.635 4.540 23.425 -3.8504 -0.7147 -1.3535 +19944TIP3 OH215223 10.244 2.470 3.683 -0.0909 -0.2278 0.7675 +19944TIP3 H115224 10.193 2.410 3.737 -1.4282 0.8616 0.7701 +19944TIP3 H215225 10.262 2.544 3.740 0.5683 -0.1215 0.4276 +19945TIP3 OH215226 4.913 4.379 20.778 -0.5726 -0.3136 -0.1780 +19945TIP3 H115227 4.957 4.458 20.746 -0.4892 0.6502 2.1512 +19945TIP3 H215228 4.854 4.355 20.707 -0.9432 2.1226 -0.7959 +19946TIP3 OH215229 0.961 7.153 1.100 -0.2146 -0.6128 0.3609 +19946TIP3 H115230 0.972 7.199 1.017 -2.1870 0.4285 0.6119 +19946TIP3 H215231 0.957 7.222 1.166 -1.4727 -1.2202 0.9621 +19947TIP3 OH215232 10.634 9.613 0.068 -0.1182 0.2705 -0.0127 +19947TIP3 H115233 10.594 9.531 0.098 -0.3108 0.6543 0.8050 +19947TIP3 H215234 10.605 9.621 -0.023 -0.4360 -0.3611 0.0235 +19948TIP3 OH215235 6.429 6.358 21.197 -0.1056 0.3476 0.2448 +19948TIP3 H115236 6.381 6.338 21.117 -1.0442 0.6354 0.7231 +19948TIP3 H215237 6.437 6.274 21.242 -0.2426 0.3113 0.2007 +19949TIP3 OH215238 10.810 2.216 20.095 -0.0663 0.2555 -0.1046 +19949TIP3 H115239 10.719 2.231 20.067 -0.7353 2.5825 2.7463 +19949TIP3 H215240 10.813 2.250 20.184 3.8031 0.8184 -0.2842 +19950TIP3 OH215241 4.566 8.738 12.378 0.2089 -0.0645 -0.1882 +19950TIP3 H115242 4.544 8.646 12.362 -2.9292 0.0088 2.4862 +19950TIP3 H215243 4.552 8.781 12.294 -2.2522 -1.4691 -0.5910 +19951TIP3 OH215244 5.549 4.965 19.625 -0.3203 -0.3715 -0.4297 +19951TIP3 H115245 5.483 4.921 19.678 -0.5868 1.4259 0.8130 +19951TIP3 H215246 5.504 5.041 19.588 0.7747 0.2978 -0.4421 +19952TIP3 OH215247 1.214 10.712 8.288 0.0328 -0.5065 -0.3659 +19952TIP3 H115248 1.156 10.782 8.318 -0.7582 -0.4383 -1.9429 +19952TIP3 H215249 1.302 10.741 8.311 -0.1243 1.6841 -2.1454 +19953TIP3 OH215250 0.078 3.180 20.717 0.1851 -0.4722 -0.1528 +19953TIP3 H115251 0.073 3.099 20.768 1.2373 -0.1205 0.5389 +19953TIP3 H215252 0.110 3.245 20.779 0.8934 0.1119 -1.1022 +19954TIP3 OH215253 8.480 0.615 2.095 0.0958 -0.4346 -0.0301 +19954TIP3 H115254 8.403 0.668 2.073 0.4168 -0.5770 -1.6481 +19954TIP3 H215255 8.444 0.531 2.121 -0.3441 -0.0503 0.6229 +19955TIP3 OH215256 7.850 7.414 9.825 -0.6848 -0.0923 0.5692 +19955TIP3 H115257 7.814 7.395 9.738 -0.3795 -0.5658 0.5389 +19955TIP3 H215258 7.806 7.352 9.883 -0.7518 0.0983 0.7225 +19956TIP3 OH215259 3.262 10.657 20.522 0.0555 0.3206 0.1745 +19956TIP3 H115260 3.270 10.736 20.469 -0.7551 0.1490 -0.2140 +19956TIP3 H215261 3.353 10.627 20.533 0.2427 0.2611 -1.2733 +19957TIP3 OH215262 6.797 10.469 1.371 0.3139 -0.5603 0.2243 +19957TIP3 H115263 6.767 10.399 1.313 2.8192 -0.9020 -0.7886 +19957TIP3 H215264 6.883 10.439 1.401 0.1276 0.7458 2.1994 +19958TIP3 OH215265 5.971 6.868 1.475 -0.2015 -0.1315 -0.4618 +19958TIP3 H115266 5.940 6.956 1.495 1.2830 0.2417 0.3201 +19958TIP3 H215267 5.923 6.811 1.535 0.8198 0.4755 0.9864 +19959TIP3 OH215268 10.641 4.413 0.628 0.2962 -0.1007 0.0127 +19959TIP3 H115269 10.576 4.464 0.675 -1.4093 -0.0873 -2.1935 +19959TIP3 H215270 10.722 4.462 0.638 -0.6006 1.3092 0.6346 +19960TIP3 OH215271 3.868 8.141 3.710 0.1500 -0.0637 0.0588 +19960TIP3 H115272 3.878 8.219 3.765 0.1227 -0.6640 0.9489 +19960TIP3 H215273 3.803 8.165 3.644 0.7098 0.9114 -0.1582 +19961TIP3 OH215274 4.237 7.350 20.260 -0.0182 -0.5356 -0.1664 +19961TIP3 H115275 4.233 7.388 20.348 -0.0877 0.2294 -0.4886 +19961TIP3 H215276 4.330 7.339 20.243 0.1761 1.8693 -1.0290 +19962TIP3 OH215277 4.947 4.350 2.402 0.1026 -0.4734 0.0012 +19962TIP3 H115278 4.953 4.370 2.309 -2.3170 -1.7377 -0.4914 +19962TIP3 H215279 4.961 4.256 2.408 1.2375 -0.2693 1.0748 +19963TIP3 OH215280 2.982 1.310 3.675 0.3311 -0.1646 0.4906 +19963TIP3 H115281 3.013 1.221 3.694 1.3250 0.1677 0.4840 +19963TIP3 H215282 2.917 1.328 3.742 1.3465 -0.2781 1.5303 +19964TIP3 OH215283 5.084 1.003 2.586 -0.3128 0.5534 -0.5837 +19964TIP3 H115284 5.126 0.959 2.512 0.8768 1.0020 -0.2015 +19964TIP3 H215285 5.137 1.081 2.601 -1.0365 0.9108 0.2052 +19965TIP3 OH215286 9.565 0.322 2.309 0.1901 0.2732 0.4215 +19965TIP3 H115287 9.471 0.335 2.296 0.5056 0.6711 -1.7390 +19965TIP3 H215288 9.601 0.411 2.316 0.6840 0.2248 -1.1983 +19966TIP3 OH215289 6.471 9.589 21.739 0.8208 -0.0957 -0.3946 +19966TIP3 H115290 6.459 9.668 21.685 -2.3448 -0.4355 -0.3572 +19966TIP3 H215291 6.473 9.517 21.676 -0.0852 -0.2550 -0.2595 +19967TIP3 OH215292 2.706 11.374 2.717 -0.1645 0.3659 0.4438 +19967TIP3 H115293 2.699 11.456 2.765 -0.0962 0.4384 0.3320 +19967TIP3 H215294 2.716 11.401 2.625 -2.5033 0.2209 0.0857 +19968TIP3 OH215295 2.266 3.733 3.410 0.0968 -0.3427 0.0021 +19968TIP3 H115296 2.221 3.697 3.487 -0.7764 0.0734 -0.2984 +19968TIP3 H215297 2.359 3.726 3.431 -0.1019 -1.3830 0.5655 +19969TIP3 OH215298 0.548 1.653 20.995 0.2831 -0.8501 0.2297 +19969TIP3 H115299 0.552 1.662 20.900 -1.7564 3.0458 0.3155 +19969TIP3 H215300 0.628 1.697 21.026 -0.1242 -0.1408 0.3040 +19970TIP3 OH215301 8.079 10.615 1.335 -0.0465 -0.1116 0.1590 +19970TIP3 H115302 8.105 10.555 1.266 0.7363 -0.1379 0.4614 +19970TIP3 H215303 8.064 10.698 1.291 -2.9569 -0.9112 -0.5566 +19971TIP3 OH215304 10.330 0.665 2.199 -0.0847 0.1488 0.2195 +19971TIP3 H115305 10.421 0.653 2.228 0.6005 0.6121 -1.6061 +19971TIP3 H215306 10.278 0.640 2.275 1.5695 0.4150 1.5152 +19972TIP3 OH215307 1.402 8.812 1.173 -0.7070 -0.2344 -0.2216 +19972TIP3 H115308 1.430 8.721 1.183 -1.7499 -0.5166 0.1909 +19972TIP3 H215309 1.309 8.807 1.153 -0.6531 0.7258 -0.7503 +19973TIP3 OH215310 3.678 6.230 22.457 -0.2651 -0.1049 -0.5502 +19973TIP3 H115311 3.772 6.217 22.445 -0.3472 -1.2891 -0.0567 +19973TIP3 H215312 3.662 6.211 22.549 -1.0177 -0.1446 -0.6766 +19974TIP3 OH215313 2.912 4.416 3.518 0.0935 -0.1125 0.1228 +19974TIP3 H115314 2.876 4.446 3.434 -0.0853 0.0737 0.2634 +19974TIP3 H215315 2.835 4.397 3.572 0.1933 0.5453 0.5173 +19975TIP3 OH215316 6.990 0.048 23.425 -0.8697 -0.6007 0.3147 +19975TIP3 H115317 6.915 0.055 23.365 0.7431 1.6617 -1.6171 +19975TIP3 H215318 7.036 -0.031 23.396 -0.2737 0.2992 -1.3579 +19976TIP3 OH215319 4.480 5.723 22.599 0.3646 -0.3471 0.3722 +19976TIP3 H115320 4.529 5.805 22.605 0.1531 -0.1884 -0.0329 +19976TIP3 H215321 4.546 5.657 22.580 0.3114 0.0190 -1.1908 +19977TIP3 OH215322 1.286 8.080 0.727 0.2594 0.3435 -0.4850 +19977TIP3 H115323 1.202 8.040 0.749 -0.5939 2.1947 -0.2057 +19977TIP3 H215324 1.271 8.119 0.641 1.5687 -1.2191 -1.4904 +19978TIP3 OH215325 2.215 6.919 23.264 0.1908 -0.4342 -0.3827 +19978TIP3 H115326 2.192 6.980 23.334 0.4636 1.1057 -1.5763 +19978TIP3 H215327 2.218 6.833 23.306 0.6009 0.4805 1.5341 +19979TIP3 OH215328 0.072 4.417 20.855 -0.1645 -0.4212 -0.4134 +19979TIP3 H115329 0.034 4.397 20.941 0.3398 -1.4897 -0.4270 +19979TIP3 H215330 0.052 4.339 20.802 -1.9846 0.8989 -1.8032 +19980TIP3 OH215331 11.464 2.511 0.758 0.2297 0.0324 -0.3679 +19980TIP3 H115332 11.388 2.545 0.710 0.7153 -2.4517 -3.2284 +19980TIP3 H215333 11.540 2.541 0.708 1.0233 0.3053 0.9454 +19981TIP3 OH215334 0.251 10.864 3.807 -0.0667 -0.1800 -0.7296 +19981TIP3 H115335 0.330 10.810 3.814 -0.0489 -0.1941 -1.0048 +19981TIP3 H215336 0.282 10.948 3.773 -0.0465 0.1264 0.0460 +19982TIP3 OH215337 7.430 7.483 20.831 -0.3060 0.2595 0.3093 +19982TIP3 H115338 7.404 7.410 20.886 0.0577 0.1073 0.2814 +19982TIP3 H215339 7.524 7.490 20.843 -0.2074 0.1496 -0.3863 +19983TIP3 OH215340 2.093 3.614 1.068 0.0557 -0.3036 0.4103 +19983TIP3 H115341 2.119 3.660 1.148 1.4881 1.8231 -1.1614 +19983TIP3 H215342 2.031 3.673 1.026 -0.4360 -1.2464 -0.2210 +19984TIP3 OH215343 6.187 11.469 19.740 -0.3644 -0.7307 -0.5031 +19984TIP3 H115344 6.217 11.382 19.764 0.4237 -0.5365 -0.7599 +19984TIP3 H215345 6.100 11.476 19.780 -0.0280 -1.2648 0.3493 +19985TIP3 OH215346 8.403 3.594 4.021 -0.2038 -0.4426 0.3823 +19985TIP3 H115347 8.486 3.598 4.069 -1.0400 -2.1146 2.0947 +19985TIP3 H215348 8.367 3.683 4.028 2.0679 0.7870 -1.7710 +19986TIP3 OH215349 0.443 2.475 12.257 -0.0219 -0.4724 0.2164 +19986TIP3 H115350 0.509 2.420 12.213 -0.8982 -1.7865 0.4969 +19986TIP3 H215351 0.495 2.535 12.310 1.0798 1.1122 -2.4684 +19987TIP3 OH215352 0.805 1.881 3.160 0.5654 -0.0253 0.0628 +19987TIP3 H115353 0.752 1.808 3.194 -0.2132 0.0878 -0.8612 +19987TIP3 H215354 0.766 1.959 3.199 -0.6243 0.1461 -1.3722 +19988TIP3 OH215355 3.121 2.219 0.543 0.2155 -0.1990 0.4897 +19988TIP3 H115356 3.213 2.193 0.540 0.0723 -0.9392 1.7840 +19988TIP3 H215357 3.105 2.240 0.635 -0.5116 1.4732 0.0219 +19989TIP3 OH215358 6.594 6.637 20.999 -0.1624 0.0771 -0.3613 +19989TIP3 H115359 6.508 6.608 20.968 -1.0101 1.2746 0.7683 +19989TIP3 H215360 6.628 6.692 20.928 -0.7944 0.4398 -0.3896 +19990TIP3 OH215361 0.309 1.474 21.471 -0.4668 0.2459 -0.0829 +19990TIP3 H115362 0.238 1.410 21.472 -1.0480 0.8738 -0.3656 +19990TIP3 H215363 0.388 1.423 21.489 -0.8450 -0.6362 -0.8393 +19991TIP3 OH215364 4.300 10.570 4.198 0.2025 -0.2015 1.0676 +19991TIP3 H115365 4.385 10.531 4.178 -0.3340 -1.8171 1.7152 +19991TIP3 H215366 4.279 10.538 4.285 -1.4810 -0.6256 0.5539 +19992TIP3 OH215367 9.214 6.682 3.005 -0.0922 0.8274 -0.0877 +19992TIP3 H115368 9.197 6.682 3.100 -0.1144 -0.6300 -0.0656 +19992TIP3 H215369 9.237 6.591 2.985 0.5469 1.2485 -1.3815 +19993TIP3 OH215370 6.140 8.987 18.572 0.0109 -0.0262 -0.0087 +19993TIP3 H115371 6.144 9.033 18.656 1.3479 0.9739 -0.5746 +19993TIP3 H215372 6.140 8.894 18.596 1.1068 0.2240 1.0889 +19994TIP3 OH215373 8.232 4.368 1.628 0.3436 -0.1122 -0.1165 +19994TIP3 H115374 8.252 4.462 1.629 -0.8847 0.1853 -0.8108 +19994TIP3 H215375 8.317 4.325 1.622 0.8892 0.9918 -0.6697 +19995TIP3 OH215376 8.397 0.647 15.334 0.2876 0.5389 -0.0116 +19995TIP3 H115377 8.325 0.682 15.385 -2.0167 0.8302 -3.1517 +19995TIP3 H215378 8.382 0.553 15.333 -0.6749 0.6782 -1.4080 +19996TIP3 OH215379 7.067 4.269 22.230 0.4014 -0.3401 0.5329 +19996TIP3 H115380 7.161 4.286 22.245 0.4897 -0.8803 0.6325 +19996TIP3 H215381 7.025 4.353 22.246 1.0470 0.3657 -1.2338 +19997TIP3 OH215382 3.735 2.844 0.029 -0.2086 0.5694 -0.5382 +19997TIP3 H115383 3.799 2.896 -0.018 -0.9151 0.6788 -1.4061 +19997TIP3 H215384 3.650 2.873 -0.006 -0.6026 -1.5686 -1.4918 +19998TIP3 OH215385 6.513 6.473 19.202 0.2584 -0.0038 -0.1746 +19998TIP3 H115386 6.417 6.471 19.206 0.2917 -1.5065 1.0070 +19998TIP3 H215387 6.536 6.387 19.167 1.2053 -0.1076 0.6968 +19999TIP3 OH215388 3.241 7.448 11.686 0.1480 -0.2623 -0.6388 +19999TIP3 H115389 3.293 7.398 11.623 -1.3746 -1.2465 -1.1743 +19999TIP3 H215390 3.185 7.382 11.729 1.1110 0.3728 1.7520 +20000TIP3 OH215391 7.911 11.274 0.463 0.1014 -0.1506 0.6386 +20000TIP3 H115392 7.877 11.200 0.514 -2.7134 0.0684 -0.7588 +20000TIP3 H215393 7.878 11.260 0.375 -2.3564 3.7106 0.7133 +20001TIP3 OH215394 6.075 0.651 15.818 0.2895 0.0318 0.1189 +20001TIP3 H115395 6.155 0.636 15.869 0.5972 -1.3636 -0.7180 +20001TIP3 H215396 6.084 0.741 15.786 0.5786 0.5771 1.6315 +20002TIP3 OH215397 6.851 5.011 20.879 -0.3920 -0.4781 -0.3011 +20002TIP3 H115398 6.892 4.925 20.873 0.6880 -0.1003 0.9413 +20002TIP3 H215399 6.783 5.000 20.946 1.8551 0.2827 2.3364 +20003TIP3 OH215400 1.278 4.314 21.878 -0.4165 -0.6243 -0.3914 +20003TIP3 H115401 1.269 4.219 21.866 0.2148 -0.7591 0.1369 +20003TIP3 H215402 1.210 4.336 21.942 0.3266 -0.9718 0.5579 +20004TIP3 OH215403 5.287 9.201 19.631 0.1716 -0.1450 0.6742 +20004TIP3 H115404 5.380 9.177 19.627 0.0851 -0.5230 0.9232 +20004TIP3 H215405 5.241 9.123 19.600 -0.0376 0.2457 -0.0246 +20005TIP3 OH215406 5.340 9.169 22.536 -0.6903 0.1672 -0.1081 +20005TIP3 H115407 5.372 9.187 22.625 -0.4291 -1.1995 0.1060 +20005TIP3 H215408 5.385 9.233 22.481 -1.3115 1.4303 0.8096 +20006TIP3 OH215409 2.480 0.617 21.275 -0.2853 -0.0426 0.1429 +20006TIP3 H115410 2.572 0.635 21.295 -0.5320 -0.3029 1.6286 +20006TIP3 H215411 2.476 0.616 21.180 1.0336 1.1153 0.0397 +20007TIP3 OH215412 1.729 4.815 21.211 0.3512 0.0475 0.5330 +20007TIP3 H115413 1.763 4.736 21.170 -0.3199 -0.5672 1.1229 +20007TIP3 H215414 1.780 4.887 21.172 -0.1386 -0.5073 -1.2433 +20008TIP3 OH215415 4.349 7.685 15.620 -0.0685 -0.1040 -0.4246 +20008TIP3 H115416 4.338 7.674 15.714 0.0031 -0.5495 -0.4653 +20008TIP3 H215417 4.301 7.765 15.599 -2.8053 -1.6287 -0.4956 +20009TIP3 OH215418 1.862 10.230 19.740 -0.4811 0.4412 -0.3771 +20009TIP3 H115419 1.789 10.170 19.754 0.2375 -0.3831 -0.0230 +20009TIP3 H215420 1.936 10.172 19.721 0.6552 1.1017 1.7107 +20010TIP3 OH215421 5.978 11.161 20.469 0.0786 0.0632 0.4161 +20010TIP3 H115422 5.971 11.254 20.491 -1.2406 -0.0159 0.4029 +20010TIP3 H215423 6.042 11.126 20.531 0.3499 0.9112 0.6253 +20011TIP3 OH215424 8.328 4.473 20.427 -0.0869 0.0891 -0.4588 +20011TIP3 H115425 8.314 4.461 20.333 0.9591 -0.5041 -0.5559 +20011TIP3 H215426 8.388 4.547 20.433 -0.4528 0.3677 -0.2381 +20012TIP3 OH215427 4.291 8.241 2.464 0.1205 0.1323 -0.0427 +20012TIP3 H115428 4.329 8.167 2.416 -1.2989 0.5249 -1.8824 +20012TIP3 H215429 4.274 8.206 2.551 1.2607 -1.1219 -0.2850 +20013TIP3 OH215430 7.309 7.577 21.109 0.0608 -0.0154 -0.6652 +20013TIP3 H115431 7.355 7.594 21.026 -1.5806 -0.6122 -1.7602 +20013TIP3 H215432 7.217 7.569 21.083 -0.7006 1.2657 1.4340 +20014TIP3 OH215433 7.683 5.272 2.246 -0.0667 0.0880 0.3062 +20014TIP3 H115434 7.649 5.186 2.219 -1.0295 0.1309 1.3366 +20014TIP3 H215435 7.778 5.263 2.237 -0.2131 -0.6956 -0.7091 +20015TIP3 OH215436 8.442 5.133 10.609 -0.1560 0.0605 -0.0742 +20015TIP3 H115437 8.381 5.196 10.648 0.2880 0.8059 -0.5508 +20015TIP3 H215438 8.526 5.180 10.607 0.3284 -0.7801 0.1406 +20016TIP3 OH215439 7.602 10.762 10.031 0.1005 0.0225 -0.0313 +20016TIP3 H115440 7.591 10.795 9.942 0.8608 -0.0141 -0.1471 +20016TIP3 H215441 7.532 10.803 10.081 1.2321 2.1783 -0.0638 +20017TIP3 OH215442 3.020 9.934 22.346 -0.4454 0.5415 -0.4074 +20017TIP3 H115443 2.935 9.919 22.305 -0.4163 -1.2786 0.1143 +20017TIP3 H215444 3.020 9.877 22.423 1.1825 0.6662 -0.2773 +20018TIP3 OH215445 6.679 8.108 3.310 0.6113 0.2615 0.3584 +20018TIP3 H115446 6.720 8.100 3.396 -0.2222 -0.4124 0.7061 +20018TIP3 H215447 6.624 8.186 3.318 0.1181 -0.1087 0.6190 +20019TIP3 OH215448 10.146 4.604 0.904 -0.1964 -0.3894 -0.0532 +20019TIP3 H115449 10.217 4.543 0.885 -0.8589 -0.1919 -3.8798 +20019TIP3 H215450 10.171 4.686 0.861 -2.4057 -0.1111 -0.9692 +20020TIP3 OH215451 2.252 11.348 1.683 0.7949 -0.2106 -0.3368 +20020TIP3 H115452 2.208 11.263 1.682 1.0019 -0.3148 -0.6857 +20020TIP3 H215453 2.200 11.401 1.744 -1.9838 0.7899 -3.2829 +20021TIP3 OH215454 11.194 11.011 20.933 0.1176 -0.0126 0.1611 +20021TIP3 H115455 11.186 11.106 20.938 0.7274 0.0746 -0.4270 +20021TIP3 H215456 11.288 10.994 20.933 0.1063 -0.4489 -2.3448 +20022TIP3 OH215457 7.121 5.371 23.188 -0.0998 -0.1209 0.3485 +20022TIP3 H115458 7.186 5.384 23.118 -0.1198 -1.6215 0.0131 +20022TIP3 H215459 7.144 5.286 23.226 -1.8983 -0.7438 0.1522 +20023TIP3 OH215460 7.780 10.912 14.670 0.1222 -0.2773 0.1025 +20023TIP3 H115461 7.873 10.905 14.688 0.2827 -1.7762 -1.1190 +20023TIP3 H215462 7.738 10.863 14.741 0.4201 -1.4486 -0.5017 +20024TIP3 OH215463 1.725 11.553 -0.015 -0.0499 0.5211 -0.0799 +20024TIP3 H115464 1.629 11.551 -0.017 -0.0320 0.1671 -1.1589 +20024TIP3 H215465 1.747 11.547 0.078 -1.0879 1.8289 0.2774 +20025TIP3 OH215466 10.667 3.173 15.120 -0.7241 -0.1167 -0.0156 +20025TIP3 H115467 10.687 3.223 15.200 -1.9249 0.6724 -0.1749 +20025TIP3 H215468 10.752 3.155 15.081 -0.1546 0.1088 1.0659 +20026TIP3 OH215469 5.274 8.881 0.795 -0.1947 0.5918 0.2022 +20026TIP3 H115470 5.286 8.837 0.711 0.5297 -0.0262 0.6141 +20026TIP3 H215471 5.181 8.867 0.816 -0.0709 -0.4501 0.1437 +20027TIP3 OH215472 1.387 6.412 0.570 -0.3103 -0.7618 0.3276 +20027TIP3 H115473 1.444 6.481 0.603 -1.4746 0.6345 -0.4495 +20027TIP3 H215474 1.299 6.437 0.599 -0.6441 -2.5303 0.9812 +20028TIP3 OH215475 11.190 7.615 2.184 0.3228 -0.4157 0.1051 +20028TIP3 H115476 11.211 7.677 2.254 -0.4925 0.7070 -0.6130 +20028TIP3 H215477 11.275 7.592 2.146 0.6498 0.1446 0.4863 +20029TIP3 OH215478 11.383 11.462 0.141 -0.0808 -0.1179 0.0822 +20029TIP3 H115479 11.348 11.379 0.108 0.9525 -1.0384 1.2080 +20029TIP3 H215480 11.460 11.437 0.192 -0.6662 1.3670 1.7961 +20030TIP3 OH215481 0.723 2.287 4.047 0.1042 -0.6565 0.5723 +20030TIP3 H115482 0.794 2.349 4.028 -0.9809 0.0370 -1.6174 +20030TIP3 H215483 0.666 2.333 4.108 -0.7675 0.6413 -1.1454 +20031TIP3 OH215484 3.808 6.145 11.302 0.2868 -0.2557 -0.6567 +20031TIP3 H115485 3.774 6.224 11.344 0.6058 0.0615 -0.9877 +20031TIP3 H215486 3.734 6.108 11.255 0.7734 1.4620 -2.9680 +20032TIP3 OH215487 7.505 7.824 1.605 -0.1538 -0.3314 0.4932 +20032TIP3 H115488 7.574 7.884 1.577 0.9251 -1.9332 -0.4043 +20032TIP3 H215489 7.482 7.775 1.526 -0.8452 -1.2673 1.2496 +20033TIP3 OH215490 2.301 3.762 21.273 -0.2293 -0.2674 0.4440 +20033TIP3 H115491 2.334 3.765 21.363 1.0058 -1.3720 0.0645 +20033TIP3 H215492 2.236 3.693 21.273 -0.9762 0.4187 0.6979 +20034TIP3 OH215493 3.702 8.959 20.210 0.4530 -0.2301 0.0931 +20034TIP3 H115494 3.615 8.933 20.182 0.1175 1.4909 -0.5733 +20034TIP3 H215495 3.689 9.040 20.260 1.6595 0.0650 -0.0260 +20035TIP3 OH215496 0.272 6.474 21.041 -0.4498 0.1609 0.1001 +20035TIP3 H115497 0.365 6.468 21.062 -0.1575 -1.0488 -1.3737 +20035TIP3 H215498 0.239 6.385 21.051 -1.8355 0.8186 2.0550 +20036TIP3 OH215499 2.143 2.508 2.627 -0.7074 -0.1068 0.7802 +20036TIP3 H115500 2.075 2.443 2.611 -0.3823 -0.6721 1.6419 +20036TIP3 H215501 2.130 2.535 2.718 0.6132 -0.7035 1.1742 +20037TIP3 OH215502 2.881 8.305 2.777 0.6189 -0.1433 0.6183 +20037TIP3 H115503 2.794 8.264 2.770 -0.0862 1.1735 1.2150 +20037TIP3 H215504 2.888 8.359 2.698 2.3394 -2.7339 -1.1446 +20038TIP3 OH215505 10.333 8.798 1.345 0.0958 0.0281 0.3547 +20038TIP3 H115506 10.296 8.711 1.355 0.3297 -0.2395 -0.8649 +20038TIP3 H215507 10.420 8.783 1.306 0.5502 0.7533 1.0523 +20039TIP3 OH215508 11.001 1.063 8.407 -0.1761 -0.0459 0.5262 +20039TIP3 H115509 10.953 1.093 8.330 -0.8543 -0.8913 0.6024 +20039TIP3 H215510 10.933 1.054 8.475 0.1284 -0.9594 0.7236 +20040TIP3 OH215511 5.496 6.320 20.749 -0.6544 -0.2177 -0.1424 +20040TIP3 H115512 5.547 6.239 20.755 0.2644 0.2349 -1.4114 +20040TIP3 H215513 5.451 6.326 20.833 1.7324 -0.4351 1.2444 +20041TIP3 OH215514 4.847 1.796 2.095 -0.5769 -0.5302 -0.3559 +20041TIP3 H115515 4.883 1.782 2.183 -0.0317 0.3917 -0.4268 +20041TIP3 H215516 4.877 1.883 2.070 -1.8211 -0.2419 -0.9352 +20042TIP3 OH215517 0.217 0.573 3.600 0.1001 0.0357 -0.3846 +20042TIP3 H115518 0.300 0.575 3.649 -0.9449 2.3033 1.4743 +20042TIP3 H215519 0.233 0.510 3.530 1.7942 -3.4052 2.7217 +20043TIP3 OH215520 7.542 9.462 9.073 -0.0495 0.5583 -0.5334 +20043TIP3 H115521 7.455 9.495 9.093 0.2411 1.2971 -0.4740 +20043TIP3 H215522 7.540 9.370 9.101 -1.1128 0.2932 -1.4311 +20044TIP3 OH215523 7.022 4.029 21.338 0.0214 0.4156 -0.4406 +20044TIP3 H115524 7.117 4.033 21.327 0.0332 -1.7945 -1.9060 +20044TIP3 H215525 7.007 3.948 21.386 -1.1542 0.4490 -0.7230 +20045TIP3 OH215526 10.171 7.334 20.437 -0.1155 -0.1579 0.6331 +20045TIP3 H115527 10.208 7.274 20.373 2.8913 0.9390 1.1817 +20045TIP3 H215528 10.246 7.364 20.487 -2.0896 0.5904 3.3700 +20046TIP3 OH215529 10.019 10.266 3.517 0.0134 0.2579 -0.1930 +20046TIP3 H115530 9.953 10.300 3.578 0.2321 3.3586 -1.4967 +20046TIP3 H215531 9.968 10.236 3.441 -0.0318 0.2636 -0.1647 +20047TIP3 OH215532 4.362 6.775 12.490 -0.7416 0.1897 0.3077 +20047TIP3 H115533 4.302 6.702 12.507 -0.0363 -0.6211 -0.6119 +20047TIP3 H215534 4.305 6.850 12.473 -1.4786 -0.2707 0.6997 +20048TIP3 OH215535 4.759 11.611 3.027 0.3415 -0.6171 -0.0984 +20048TIP3 H115536 4.711 11.637 3.106 -0.7841 -0.6949 -0.7429 +20048TIP3 H215537 4.851 11.630 3.048 0.1090 -0.9836 1.3706 +20049TIP3 OH215538 10.841 7.466 21.771 -0.2496 0.2492 0.3148 +20049TIP3 H115539 10.933 7.488 21.756 0.1531 -0.8315 1.0743 +20049TIP3 H215540 10.840 7.425 21.857 -0.7352 -3.5377 -1.2798 +20050TIP3 OH215541 2.368 10.156 0.266 0.3145 -0.1637 -0.1399 +20050TIP3 H115542 2.344 10.095 0.336 -1.1140 -1.4240 -1.6409 +20050TIP3 H215543 2.431 10.107 0.212 -0.6013 -0.2424 -1.1775 +20051TIP3 OH215544 4.539 4.698 2.249 0.0641 0.1748 -0.4482 +20051TIP3 H115545 4.544 4.603 2.245 0.0197 0.0037 1.9485 +20051TIP3 H215546 4.629 4.728 2.237 0.6867 -0.4308 2.1889 +20052TIP3 OH215547 9.895 8.665 14.041 0.0120 -0.5216 0.1562 +20052TIP3 H115548 9.811 8.680 13.997 1.9279 1.7524 -3.2110 +20052TIP3 H215549 9.923 8.752 14.068 1.0772 -1.3145 1.7173 +20053TIP3 OH215550 0.418 11.401 3.362 0.5689 -0.2497 0.1725 +20053TIP3 H115551 0.392 11.446 3.442 -0.4311 -0.1435 -0.1878 +20053TIP3 H215552 0.335 11.373 3.323 1.1305 -1.9542 0.1182 +20054TIP3 OH215553 6.030 4.668 21.788 -0.0833 0.0394 -0.7182 +20054TIP3 H115554 6.068 4.660 21.701 0.8761 2.2781 -0.5824 +20054TIP3 H215555 5.937 4.646 21.777 0.3712 -1.4105 -1.9099 +20055TIP3 OH215556 0.066 8.048 1.384 0.2470 -0.2956 -0.6771 +20055TIP3 H115557 0.035 8.089 1.304 -0.0051 -0.9172 -0.9076 +20055TIP3 H215558 0.137 7.990 1.355 0.6589 0.0309 -0.3475 +20056TIP3 OH215559 5.524 2.435 0.071 -0.0123 0.4462 -0.6362 +20056TIP3 H115560 5.509 2.517 0.118 1.5062 0.3225 0.1114 +20056TIP3 H215561 5.439 2.390 0.074 -0.4390 1.2809 0.3280 +20057TIP3 OH215562 11.631 8.106 10.043 0.0406 0.2826 -0.2518 +20057TIP3 H115563 11.536 8.105 10.056 -0.0145 0.3570 -0.6331 +20057TIP3 H215564 11.647 8.183 9.988 0.3192 0.2679 -0.1908 +20058TIP3 OH215565 3.492 2.252 2.853 0.7308 0.2216 -0.3704 +20058TIP3 H115566 3.457 2.202 2.780 0.4035 0.8442 -0.6442 +20058TIP3 H215567 3.451 2.213 2.931 1.1391 -0.4914 -0.4971 +20059TIP3 OH215568 4.878 7.827 13.325 0.3884 0.1275 0.0941 +20059TIP3 H115569 4.938 7.899 13.305 1.0423 -0.5627 -0.5218 +20059TIP3 H215570 4.811 7.866 13.382 -0.1909 1.6188 -1.5011 +20060TIP3 OH215571 4.515 10.446 22.145 -0.4552 -0.6042 -0.3464 +20060TIP3 H115572 4.428 10.482 22.128 -1.6522 -2.6612 1.0748 +20060TIP3 H215573 4.502 10.351 22.146 1.8158 -0.9614 -0.0814 +20061TIP3 OH215574 9.132 2.544 20.470 0.2171 0.4834 -0.1993 +20061TIP3 H115575 9.202 2.598 20.507 1.0049 -0.1668 -0.7024 +20061TIP3 H215576 9.054 2.570 20.518 0.6655 1.7282 -0.1065 +20062TIP3 OH215577 1.171 8.379 21.885 0.1134 -0.1765 -0.2360 +20062TIP3 H115578 1.132 8.400 21.969 1.3841 4.6912 -0.5563 +20062TIP3 H215579 1.260 8.351 21.906 -0.2170 -1.0639 0.0442 +20063TIP3 OH215580 6.329 10.227 7.654 -0.1967 0.4964 -0.5564 +20063TIP3 H115581 6.234 10.222 7.667 -0.1837 0.0347 -0.6328 +20063TIP3 H215582 6.348 10.321 7.655 -0.5444 0.5756 0.2683 +20064TIP3 OH215583 9.421 5.800 10.953 0.4535 -0.1760 0.6756 +20064TIP3 H115584 9.441 5.751 10.873 0.8367 -0.2424 0.8111 +20064TIP3 H215585 9.344 5.852 10.931 -0.8056 -1.8337 0.9279 +20065TIP3 OH215586 11.415 2.566 22.876 0.0310 0.5337 -0.0343 +20065TIP3 H115587 11.436 2.485 22.923 0.0933 -0.0484 -1.0525 +20065TIP3 H215588 11.487 2.626 22.899 -0.2307 0.4620 1.0532 +20066TIP3 OH215589 9.756 6.386 0.774 -0.3200 0.3303 -0.2078 +20066TIP3 H115590 9.790 6.381 0.685 0.7576 0.8614 0.1533 +20066TIP3 H215591 9.680 6.443 0.767 -0.9572 -0.5874 -0.9753 +20067TIP3 OH215592 3.474 1.567 9.783 0.2387 -0.1117 -0.0535 +20067TIP3 H115593 3.525 1.647 9.775 0.1713 0.1432 1.7018 +20067TIP3 H215594 3.443 1.567 9.873 -0.9084 -1.4377 -0.4118 +20068TIP3 OH215595 4.483 3.902 22.529 -0.1182 -0.3044 -0.2883 +20068TIP3 H115596 4.489 3.914 22.434 -1.1376 -0.5790 -0.3944 +20068TIP3 H215597 4.540 3.970 22.566 0.4880 -0.3605 -1.0954 +20069TIP3 OH215598 10.577 10.418 3.688 -0.1895 -0.0958 0.6820 +20069TIP3 H115599 10.520 10.353 3.647 -2.1991 1.2889 1.1058 +20069TIP3 H215600 10.581 10.392 3.780 1.4505 -1.2266 0.3370 +20070TIP3 OH215601 7.069 3.963 23.363 0.0499 0.5995 -0.2697 +20070TIP3 H115602 7.027 3.983 23.279 1.0371 -0.6680 -1.1137 +20070TIP3 H215603 7.006 3.992 23.429 -0.2013 2.8196 -1.4017 +20071TIP3 OH215604 8.943 3.202 21.675 0.5259 0.2366 0.1723 +20071TIP3 H115605 9.010 3.137 21.695 0.7768 0.8477 1.3390 +20071TIP3 H215606 8.878 3.192 21.745 -0.7963 -0.5703 -1.1050 +20072TIP3 OH215607 4.315 11.537 14.472 0.0308 0.2795 0.1274 +20072TIP3 H115608 4.366 11.613 14.499 -2.5826 1.3467 2.4834 +20072TIP3 H215609 4.231 11.573 14.443 -1.2224 -1.6318 1.1600 +20073TIP3 OH215610 11.626 10.574 2.521 -0.5040 0.1559 -0.4506 +20073TIP3 H115611 11.695 10.546 2.461 0.0782 1.3408 -0.3743 +20073TIP3 H215612 11.654 10.542 2.606 0.3687 1.2627 -0.2945 +20074TIP3 OH215613 9.094 4.261 2.970 0.7059 0.1242 0.4186 +20074TIP3 H115614 9.021 4.300 3.017 -0.3549 1.3097 -1.9988 +20074TIP3 H215615 9.121 4.187 3.023 0.3472 1.9421 3.3583 +20075TIP3 OH215616 10.545 5.894 13.831 0.3123 -0.1704 -0.4816 +20075TIP3 H115617 10.491 5.941 13.768 1.3139 0.1617 -1.1164 +20075TIP3 H215618 10.484 5.836 13.877 -0.3349 -0.9586 -2.2571 +20076TIP3 OH215619 1.062 1.621 14.426 -0.4707 0.0705 -0.0966 +20076TIP3 H115620 1.120 1.655 14.358 0.9253 0.2844 1.1530 +20076TIP3 H215621 0.990 1.581 14.378 -1.1719 2.9475 -1.6822 +20077TIP3 OH215622 10.920 5.482 2.586 0.0750 -0.3184 -0.1399 +20077TIP3 H115623 10.922 5.562 2.534 1.4049 -0.4443 -0.3133 +20077TIP3 H215624 10.894 5.510 2.673 2.1641 0.6044 0.2509 +20078TIP3 OH215625 1.931 4.536 21.797 0.5920 0.5944 0.2070 +20078TIP3 H115626 1.973 4.450 21.803 0.1519 0.4567 1.9238 +20078TIP3 H215627 2.003 4.598 21.798 0.9810 0.2677 -2.1705 +20079TIP3 OH215628 0.123 0.026 0.965 -0.1782 -0.0734 0.0519 +20079TIP3 H115629 0.035 -0.013 0.963 -0.0941 -0.3130 0.5987 +20079TIP3 H215630 0.128 0.079 0.886 -0.9247 0.1725 0.1581 +20080TIP3 OH215631 7.859 11.532 21.784 -0.3073 0.3779 -0.5291 +20080TIP3 H115632 7.830 11.450 21.825 0.3111 -0.4591 -1.6913 +20080TIP3 H215633 7.779 11.568 21.745 -0.6339 0.4652 0.2074 +20081TIP3 OH215634 1.654 3.275 21.938 0.8018 0.3799 0.0842 +20081TIP3 H115635 1.649 3.263 22.033 0.4287 0.4963 0.0806 +20081TIP3 H215636 1.706 3.354 21.927 0.0663 0.8951 0.2213 +20082TIP3 OH215637 7.612 5.081 13.996 -0.0703 -0.7249 0.0881 +20082TIP3 H115638 7.543 5.114 14.053 -0.1282 -0.4131 -0.1610 +20082TIP3 H215639 7.680 5.148 13.998 -0.5936 -0.1440 -1.1576 +20083TIP3 OH215640 1.226 5.274 20.645 -0.3601 0.2337 -0.4296 +20083TIP3 H115641 1.292 5.210 20.616 1.8958 1.2590 2.0091 +20083TIP3 H215642 1.227 5.342 20.578 0.0829 -0.3872 -1.0781 +20084TIP3 OH215643 5.569 9.240 9.472 0.3999 -0.4244 -0.0958 +20084TIP3 H115644 5.596 9.165 9.525 0.0908 -0.1946 0.4012 +20084TIP3 H215645 5.645 9.298 9.471 0.4087 -0.4329 0.0918 +20085TIP3 OH215646 3.724 5.071 22.066 -0.1760 0.0433 -0.4872 +20085TIP3 H115647 3.651 5.017 22.096 -2.6312 2.0333 -2.4124 +20085TIP3 H215648 3.732 5.049 21.973 -0.0307 1.6229 -0.8729 +20086TIP3 OH215649 11.354 10.290 9.717 -0.6103 -0.0921 0.6127 +20086TIP3 H115650 11.344 10.379 9.751 -0.1473 -0.7634 2.6835 +20086TIP3 H215651 11.428 10.296 9.656 -1.3922 1.1617 -0.2517 +20087TIP3 OH215652 5.459 5.700 19.238 -0.2484 -0.2568 -0.1825 +20087TIP3 H115653 5.496 5.631 19.293 -0.7314 0.4907 1.1326 +20087TIP3 H215654 5.535 5.741 19.197 0.3705 0.7476 1.8707 +20088TIP3 OH215655 2.904 5.628 19.670 -0.4199 0.0757 0.0597 +20088TIP3 H115656 2.910 5.670 19.756 0.1724 1.3506 -0.5763 +20088TIP3 H215657 2.816 5.650 19.639 -0.3271 0.3546 -0.0122 +20089TIP3 OH215658 2.148 2.939 22.173 0.2786 0.1018 -0.3030 +20089TIP3 H115659 2.102 2.903 22.249 0.9106 0.3898 0.2220 +20089TIP3 H215660 2.238 2.952 22.203 0.4857 0.4065 -1.0397 +20090TIP3 OH215661 5.554 6.399 13.898 0.2289 -0.3703 -0.4699 +20090TIP3 H115662 5.610 6.476 13.905 1.3355 -1.1598 -0.2339 +20090TIP3 H215663 5.467 6.429 13.925 0.2883 1.1286 -1.7809 +20091TIP3 OH215664 4.053 6.661 20.554 -0.8458 -0.1001 0.1366 +20091TIP3 H115665 4.043 6.735 20.614 -0.7455 -0.3180 0.4247 +20091TIP3 H215666 4.138 6.622 20.577 1.0490 2.0127 -2.5853 +20092TIP3 OH215667 2.149 1.964 7.496 0.3760 0.5967 0.3477 +20092TIP3 H115668 2.123 1.964 7.404 -0.2782 0.1077 0.5232 +20092TIP3 H215669 2.188 1.877 7.509 -1.8948 -0.3799 1.1470 +20093TIP3 OH215670 7.635 8.817 0.406 0.1944 -0.1267 0.0794 +20093TIP3 H115671 7.678 8.845 0.487 1.0209 1.4621 -0.8738 +20093TIP3 H215672 7.653 8.887 0.343 -2.7634 0.0300 -0.7347 +20094TIP3 OH215673 5.656 2.755 10.671 0.3193 -0.2337 -0.7497 +20094TIP3 H115674 5.732 2.743 10.615 1.0130 -0.9327 0.3141 +20094TIP3 H215675 5.690 2.795 10.751 -0.3983 -0.6378 -0.2200 +20095TIP3 OH215676 9.000 5.089 19.695 -1.0561 -0.2598 0.4182 +20095TIP3 H115677 9.093 5.073 19.684 -0.9112 0.5271 0.4407 +20095TIP3 H215678 8.969 5.017 19.750 -0.5010 -0.6273 0.2456 +20096TIP3 OH215679 9.972 5.185 1.328 0.1653 0.0039 0.4273 +20096TIP3 H115680 10.003 5.153 1.243 0.9705 2.2422 -0.1766 +20096TIP3 H215681 9.879 5.206 1.313 0.4758 1.0482 -0.1356 +20097TIP3 OH215682 10.702 2.269 22.626 -1.0187 0.3474 0.5551 +20097TIP3 H115683 10.614 2.274 22.663 -0.8411 -3.1896 1.8610 +20097TIP3 H215684 10.759 2.310 22.691 -1.3538 -0.5875 1.4517 +20098TIP3 OH215685 1.549 2.435 23.356 -0.8333 -0.4956 -0.2126 +20098TIP3 H115686 1.598 2.499 23.409 -1.7145 0.1355 -0.1332 +20098TIP3 H215687 1.507 2.487 23.288 -0.2391 -1.2241 -1.1517 +20099TIP3 OH215688 8.259 0.207 0.374 0.5473 0.4896 -0.3023 +20099TIP3 H115689 8.189 0.151 0.407 0.9523 0.4324 0.4830 +20099TIP3 H215690 8.235 0.295 0.404 0.9290 0.4341 0.1733 +20100TIP3 OH215691 3.795 10.217 2.804 -0.1501 0.7355 -0.0912 +20100TIP3 H115692 3.806 10.164 2.883 0.6633 -0.8087 -1.2009 +20100TIP3 H215693 3.721 10.275 2.825 -1.5744 -1.3040 0.9270 +20101TIP3 OH215694 6.472 8.596 3.721 -0.2313 0.4099 0.6528 +20101TIP3 H115695 6.529 8.671 3.736 -0.1015 0.2333 1.0362 +20101TIP3 H215696 6.531 8.522 3.710 -0.3937 0.1504 1.4724 +20102TIP3 OH215697 7.312 9.853 0.539 0.2793 0.2188 -0.2367 +20102TIP3 H115698 7.395 9.806 0.547 -0.4355 -0.8712 1.0738 +20102TIP3 H215699 7.337 9.945 0.531 1.6057 0.0998 1.7988 +20103TIP3 OH215700 10.591 3.032 23.431 0.2137 0.2586 -0.5311 +20103TIP3 H115701 10.645 3.051 23.508 -1.1370 -0.4037 0.6167 +20103TIP3 H215702 10.577 2.938 23.433 2.3006 -0.2364 -3.1133 +20104TIP3 OH215703 3.259 1.504 22.325 0.4344 0.0238 0.5809 +20104TIP3 H115704 3.226 1.585 22.363 -0.0602 0.5977 -0.9832 +20104TIP3 H215705 3.270 1.445 22.400 -0.0399 1.2322 1.6420 +20105TIP3 OH215706 1.860 4.089 0.523 0.4459 0.0765 -0.4870 +20105TIP3 H115707 1.887 4.142 0.447 -1.7902 -1.4820 -2.5427 +20105TIP3 H215708 1.921 4.016 0.524 3.1787 2.1413 2.0080 +20106TIP3 OH215709 0.530 3.215 21.782 -0.2038 0.2939 0.3012 +20106TIP3 H115710 0.474 3.233 21.707 -0.2646 0.5140 0.3989 +20106TIP3 H215711 0.581 3.138 21.757 1.4416 1.6937 -0.8728 +20107TIP3 OH215712 11.550 2.082 0.058 0.0792 -0.3192 -0.4641 +20107TIP3 H115713 11.604 2.126 -0.008 -0.5972 0.4407 -0.5283 +20107TIP3 H215714 11.513 2.153 0.110 0.8145 -0.9071 0.9385 +20108TIP3 OH215715 6.934 0.887 12.483 -0.3417 0.0915 0.0328 +20108TIP3 H115716 7.009 0.836 12.512 -1.0814 -0.7622 0.4966 +20108TIP3 H215717 6.965 0.933 12.404 1.3243 1.4904 1.4136 +20109TIP3 OH215718 11.394 1.769 8.020 -0.0956 -0.0515 0.1593 +20109TIP3 H115719 11.395 1.752 7.926 1.4792 1.1172 -0.0699 +20109TIP3 H215720 11.471 1.722 8.053 0.3276 0.9195 0.5857 +20110TIP3 OH215721 7.202 7.842 1.548 0.0623 -0.1822 -0.3052 +20110TIP3 H115722 7.173 7.898 1.620 1.2119 -1.5897 1.3377 +20110TIP3 H215723 7.276 7.888 1.509 0.4863 -0.1553 0.5099 +20111TIP3 OH215724 10.970 1.545 1.106 -0.1702 -0.1958 -0.5393 +20111TIP3 H115725 11.063 1.543 1.087 -0.1186 0.0876 -0.3239 +20111TIP3 H215726 10.947 1.638 1.106 -0.4319 -0.2591 -0.5013 +20112TIP3 OH215727 2.798 0.570 0.967 -0.7579 -0.1412 -0.1023 +20112TIP3 H115728 2.788 0.549 1.060 0.6233 1.2804 0.4254 +20112TIP3 H215729 2.888 0.546 0.946 -1.2938 -1.1901 -1.3152 +20113TIP3 OH215730 5.554 11.208 19.999 -0.1295 0.0417 0.1685 +20113TIP3 H115731 5.591 11.289 19.964 1.1055 0.3390 2.0280 +20113TIP3 H215732 5.558 11.218 20.094 0.9127 -2.5237 0.4905 +20114TIP3 OH215733 5.350 5.811 4.030 0.1588 0.4555 0.4052 +20114TIP3 H115734 5.442 5.825 4.052 -0.3055 0.1116 2.8120 +20114TIP3 H215735 5.323 5.739 4.087 -0.8865 -1.4845 -2.3442 +20115TIP3 OH215736 6.474 2.999 21.280 -0.1407 -0.4224 0.1612 +20115TIP3 H115737 6.438 3.088 21.285 2.1930 0.5185 2.0059 +20115TIP3 H215738 6.508 2.982 21.368 0.7446 -2.5861 -0.5387 +20116TIP3 OH215739 6.543 5.182 2.337 0.2981 -0.0874 -0.6214 +20116TIP3 H115740 6.598 5.163 2.413 -0.1233 -2.7067 -0.8607 +20116TIP3 H215741 6.525 5.275 2.343 0.4638 -0.1387 2.3710 +20117TIP3 OH215742 4.684 6.906 0.620 -0.0064 0.3033 -0.4207 +20117TIP3 H115743 4.740 6.983 0.604 0.2282 0.1945 -0.1362 +20117TIP3 H215744 4.675 6.903 0.715 -0.8431 0.5575 -0.4844 +20118TIP3 OH215745 3.920 0.666 3.211 -0.3309 -0.3908 -0.1663 +20118TIP3 H115746 3.942 0.689 3.302 0.9770 -0.9152 -0.3327 +20118TIP3 H215747 3.995 0.696 3.160 -0.9905 -0.2383 -1.0736 +20119TIP3 OH215748 10.816 11.325 15.013 0.2111 0.0813 -1.2354 +20119TIP3 H115749 10.724 11.310 14.989 0.6900 -0.3479 -2.9689 +20119TIP3 H215750 10.836 11.411 14.975 -0.2222 1.5589 1.6086 +20120TIP3 OH215751 6.777 6.127 11.140 -0.0264 -1.0133 -0.1893 +20120TIP3 H115752 6.787 6.044 11.185 0.5605 -0.9792 -0.2403 +20120TIP3 H215753 6.804 6.109 11.050 -0.4543 -0.9036 -0.3422 +20121TIP3 OH215754 2.396 8.560 0.931 -0.2175 0.3153 0.3108 +20121TIP3 H115755 2.327 8.527 0.988 -1.4267 0.4273 -1.0370 +20121TIP3 H215756 2.405 8.652 0.956 1.8335 -0.4489 2.7676 +20122TIP3 OH215757 1.859 0.685 19.174 -0.1067 0.4759 0.2648 +20122TIP3 H115758 1.776 0.668 19.219 -0.1578 -0.2877 -0.1115 +20122TIP3 H215759 1.863 0.620 19.104 0.5207 0.9069 -0.1132 +20123TIP3 OH215760 10.582 1.903 23.024 0.0329 -0.5687 0.5487 +20123TIP3 H115761 10.549 1.826 22.977 2.6208 -1.8875 0.6944 +20123TIP3 H215762 10.677 1.901 23.008 0.2325 2.3829 0.9183 +20124TIP3 OH215763 6.795 5.197 23.185 0.3303 0.0060 0.7220 +20124TIP3 H115764 6.795 5.105 23.157 0.9289 0.3536 -0.4761 +20124TIP3 H215765 6.824 5.246 23.108 -1.0774 1.3221 0.9715 +20125TIP3 OH215766 7.074 9.528 7.924 -0.5685 0.7019 0.2784 +20125TIP3 H115767 7.025 9.535 7.842 -0.2485 4.8363 0.2165 +20125TIP3 H215768 7.162 9.499 7.897 -0.9976 0.1343 -0.5543 +20126TIP3 OH215769 3.457 11.593 1.627 0.3041 0.5212 0.7941 +20126TIP3 H115770 3.519 11.525 1.653 -1.5629 -1.6236 -0.0332 +20126TIP3 H215771 3.391 11.594 1.696 -2.1126 -1.8764 -1.2015 +20127TIP3 OH215772 7.458 4.862 23.500 0.0218 -0.0886 -0.1138 +20127TIP3 H115773 7.476 4.820 23.416 0.4775 -1.2477 0.5479 +20127TIP3 H215774 7.544 4.878 23.538 -0.2012 -1.2289 0.9233 +20128TIP3 OH215775 8.481 7.702 1.816 0.8488 0.3502 -0.7627 +20128TIP3 H115776 8.548 7.639 1.843 -0.7331 -0.7345 0.8694 +20128TIP3 H215777 8.462 7.678 1.725 1.1531 -0.7333 -0.5629 +20129TIP3 OH215778 10.927 5.557 1.236 -0.2981 -0.0199 0.1182 +20129TIP3 H115779 10.944 5.581 1.146 -2.7478 -0.0896 -0.4411 +20129TIP3 H215780 10.942 5.637 1.287 0.3650 0.2133 -0.4377 +20130TIP3 OH215781 9.200 6.191 1.257 -0.1056 -0.3847 -0.2818 +20130TIP3 H115782 9.177 6.150 1.173 -1.3875 -1.6892 0.6645 +20130TIP3 H215783 9.152 6.273 1.257 0.9587 0.2649 -1.3770 +20131TIP3 OH215784 5.387 8.211 3.300 0.3185 0.2602 -0.0818 +20131TIP3 H115785 5.377 8.172 3.213 0.4151 0.7177 -0.3004 +20131TIP3 H215786 5.322 8.281 3.302 -0.7949 -0.7559 0.8048 +20132TIP3 OH215787 0.355 3.222 21.565 -0.3737 -0.1577 0.5202 +20132TIP3 H115788 0.261 3.224 21.548 -0.3205 -0.5503 0.1443 +20132TIP3 H215789 0.386 3.145 21.516 0.0254 -0.4493 1.2152 +20133TIP3 OH215790 5.350 4.866 1.237 0.2663 0.0958 -0.1258 +20133TIP3 H115791 5.345 4.962 1.243 0.6602 0.0615 0.8456 +20133TIP3 H215792 5.407 4.851 1.162 -1.9857 0.5686 -2.0801 +20134TIP3 OH215793 2.740 10.876 21.720 0.5017 -0.2119 -0.2488 +20134TIP3 H115794 2.670 10.916 21.771 2.1080 -0.2290 2.1445 +20134TIP3 H215795 2.791 10.950 21.688 1.0222 -0.2219 0.5218 +20135TIP3 OH215796 1.395 6.037 11.882 -0.3639 0.5202 -0.1734 +20135TIP3 H115797 1.473 5.986 11.861 -1.2521 -1.2855 0.6702 +20135TIP3 H215798 1.331 6.011 11.816 -1.1053 -0.1471 0.7943 +20136TIP3 OH215799 6.869 7.258 21.335 -0.2527 -0.1953 -0.5933 +20136TIP3 H115800 6.918 7.284 21.413 -0.7420 2.9409 -1.2101 +20136TIP3 H215801 6.899 7.317 21.267 -0.4509 -2.3049 -2.6345 +20137TIP3 OH215802 6.010 4.401 2.938 0.1894 0.2800 -0.2165 +20137TIP3 H115803 5.981 4.310 2.924 -0.1274 0.6242 -2.0363 +20137TIP3 H215804 5.929 4.448 2.957 0.2110 0.3643 -0.3344 +20138TIP3 OH215805 10.612 5.015 0.249 -0.1098 -0.2082 0.4938 +20138TIP3 H115806 10.561 5.040 0.173 -0.5653 -1.2919 0.4255 +20138TIP3 H215807 10.580 5.071 0.320 0.6732 1.1668 -0.1996 +20139TIP3 OH215808 0.476 1.365 20.905 1.0036 0.1267 0.5210 +20139TIP3 H115809 0.515 1.441 20.949 0.2019 1.3537 -0.7935 +20139TIP3 H215810 0.447 1.309 20.976 1.6630 1.0239 1.5406 +20140TIP3 OH215811 10.471 2.375 22.396 0.2441 0.1315 -0.3827 +20140TIP3 H115812 10.417 2.310 22.440 -0.7719 2.1151 1.4269 +20140TIP3 H215813 10.452 2.361 22.303 -2.0053 -0.4200 0.0917 +20141TIP3 OH215814 10.077 1.811 3.388 -0.8255 0.2373 -0.0133 +20141TIP3 H115815 10.154 1.864 3.409 -0.7008 0.8897 -1.9307 +20141TIP3 H215816 10.046 1.780 3.473 3.1750 -2.4535 0.7927 +20142TIP3 OH215817 6.119 10.655 3.976 -0.2728 -0.1449 0.2143 +20142TIP3 H115818 6.193 10.704 3.939 -0.4349 1.0178 1.3548 +20142TIP3 H215819 6.154 10.567 3.990 0.5107 0.0400 -0.4235 +20143TIP3 OH215820 2.186 4.549 18.973 -0.2858 0.0086 -0.4118 +20143TIP3 H115821 2.097 4.568 19.003 -0.6489 0.9531 -1.9551 +20143TIP3 H215822 2.175 4.484 18.903 0.0833 0.9371 -1.3725 +20144TIP3 OH215823 10.858 1.193 2.947 -0.7083 -0.5048 -0.4446 +20144TIP3 H115824 10.804 1.268 2.922 -0.2588 0.1337 0.4229 +20144TIP3 H215825 10.946 1.229 2.953 -0.4690 -1.1365 -0.1237 +20145TIP3 OH215826 11.186 5.296 22.564 0.2875 -0.2480 -0.3222 +20145TIP3 H115827 11.110 5.330 22.516 -0.2507 -0.4165 0.3799 +20145TIP3 H215828 11.216 5.221 22.512 -0.1760 -0.3210 -0.4908 +20146TIP3 OH215829 10.270 7.337 3.747 -0.2272 0.3765 0.6786 +20146TIP3 H115830 10.329 7.381 3.686 -1.3573 0.2455 -0.5452 +20146TIP3 H215831 10.267 7.395 3.823 -1.3752 2.2614 -0.7345 +20147TIP3 OH215832 10.767 1.378 1.195 -0.4677 -0.0088 -0.5266 +20147TIP3 H115833 10.800 1.297 1.156 -0.3655 -0.5510 0.6647 +20147TIP3 H215834 10.837 1.442 1.179 1.2560 -1.1332 1.9404 +20148TIP3 OH215835 0.778 10.578 0.105 0.5757 0.2372 0.3057 +20148TIP3 H115836 0.795 10.646 0.170 -0.6585 0.8268 0.0490 +20148TIP3 H215837 0.781 10.624 0.021 1.0554 -0.2969 0.0254 +20149TIP3 OH215838 8.541 11.288 0.019 0.0204 0.7374 0.0696 +20149TIP3 H115839 8.534 11.352 0.090 -0.2987 0.5174 0.2349 +20149TIP3 H215840 8.634 11.291 -0.005 0.7421 -1.0551 2.2645 +20150TIP3 OH215841 10.830 5.275 21.074 -0.1957 -0.0624 0.1289 +20150TIP3 H115842 10.851 5.185 21.101 1.3686 0.4596 0.7465 +20150TIP3 H215843 10.741 5.269 21.038 0.3789 -2.1222 -1.1073 +20151TIP3 OH215844 4.560 2.420 23.250 0.4273 -0.0667 0.4797 +20151TIP3 H115845 4.598 2.500 23.285 0.8000 -0.7335 1.6721 +20151TIP3 H215846 4.468 2.441 23.233 1.1364 1.4427 -2.0159 +20152TIP3 OH215847 6.247 4.542 2.967 0.3685 0.7672 -0.3503 +20152TIP3 H115848 6.314 4.480 2.937 -0.4975 -0.1376 -0.4429 +20152TIP3 H215849 6.175 4.487 2.998 0.2432 1.7208 1.1178 +20153TIP3 OH215850 5.325 0.926 1.807 -0.1937 -0.5700 0.0562 +20153TIP3 H115851 5.304 1.010 1.766 0.8008 -0.7411 -0.8859 +20153TIP3 H215852 5.297 0.935 1.898 1.3518 1.4017 0.4262 +20154TIP3 OH215853 6.811 8.817 1.553 -0.2764 -0.3921 0.1429 +20154TIP3 H115854 6.851 8.782 1.474 -0.2872 -0.3961 0.1395 +20154TIP3 H215855 6.719 8.788 1.548 -0.2354 -0.5418 0.2442 +20155TIP3 OH215856 0.054 8.114 2.730 -0.0224 -0.1967 -0.0852 +20155TIP3 H115857 0.019 8.046 2.672 -0.2349 -0.7964 0.7315 +20155TIP3 H215858 0.040 8.196 2.683 0.7367 -0.7503 -1.3436 +20156TIP3 OH215859 2.125 1.725 9.725 0.4075 -0.2773 -0.1723 +20156TIP3 H115860 2.181 1.762 9.657 -0.1784 -1.7121 -1.4867 +20156TIP3 H215861 2.180 1.725 9.804 1.4044 0.5908 -0.8511 +20157TIP3 OH215862 3.472 2.177 20.324 -0.1765 -0.0554 -0.5033 +20157TIP3 H115863 3.451 2.240 20.393 -0.0054 0.4832 -0.9332 +20157TIP3 H215864 3.549 2.214 20.280 1.4357 -1.7471 0.7222 +20158TIP3 OH215865 4.899 4.882 3.649 0.0805 -0.8304 0.1196 +20158TIP3 H115866 4.880 4.945 3.718 -0.7442 0.8005 -1.5108 +20158TIP3 H215867 4.994 4.887 3.638 -0.1237 1.6160 -1.2289 +20159TIP3 OH215868 2.172 0.115 20.928 1.1196 -0.0489 0.4715 +20159TIP3 H115869 2.171 0.148 20.839 -0.3479 1.2488 0.9280 +20159TIP3 H215870 2.164 0.193 20.983 1.4347 -0.8620 1.7189 +20160TIP3 OH215871 11.182 11.332 1.359 -0.0555 0.0314 -0.0021 +20160TIP3 H115872 11.120 11.386 1.310 0.4768 0.9397 0.2975 +20160TIP3 H215873 11.250 11.310 1.296 0.0871 0.3051 0.0561 +20161TIP3 OH215874 11.602 1.579 9.108 0.3893 0.1614 -0.1928 +20161TIP3 H115875 11.512 1.548 9.101 0.4384 0.4128 -2.5923 +20161TIP3 H215876 11.652 1.502 9.136 -0.2020 -0.6820 -1.3842 +20162TIP3 OH215877 7.063 8.722 1.020 0.1008 -0.7469 -0.1765 +20162TIP3 H115878 7.068 8.674 0.937 0.5143 -1.6962 0.3795 +20162TIP3 H215879 7.084 8.656 1.086 -0.5014 -0.0615 0.7036 +20163TIP3 OH215880 5.284 3.238 9.894 -0.2799 0.5113 0.0745 +20163TIP3 H115881 5.230 3.188 9.956 0.1939 -1.1876 -0.8219 +20163TIP3 H215882 5.238 3.321 9.883 0.4809 1.6619 4.0025 +20164TIP3 OH215883 2.268 10.245 2.261 -0.2627 0.1658 -0.4195 +20164TIP3 H115884 2.210 10.170 2.252 0.5004 -0.4209 -0.5804 +20164TIP3 H215885 2.269 10.265 2.355 -1.8966 1.1517 -0.5791 +20165TIP3 OH215886 3.920 6.678 1.950 -0.6511 -0.7290 0.0643 +20165TIP3 H115887 3.852 6.735 1.985 -1.3473 -1.0551 -0.7060 +20165TIP3 H215888 3.905 6.678 1.855 -0.0851 -1.4418 -0.0374 +20166TIP3 OH215889 2.916 10.424 22.607 -0.7669 -0.3173 0.1105 +20166TIP3 H115890 2.843 10.462 22.657 -0.4381 0.5353 -0.0365 +20166TIP3 H215891 2.993 10.440 22.663 -0.4467 0.3323 -0.5058 +20167TIP3 OH215892 1.587 6.261 12.307 0.2903 0.2247 0.3595 +20167TIP3 H115893 1.509 6.207 12.298 0.3022 0.2198 0.2861 +20167TIP3 H215894 1.657 6.208 12.268 -0.1316 1.3295 -2.0805 +20168TIP3 OH215895 2.981 9.684 2.515 0.0033 0.6164 -0.0160 +20168TIP3 H115896 2.959 9.653 2.427 0.6536 -0.2066 0.0971 +20168TIP3 H215897 2.899 9.677 2.564 -0.1806 0.3482 -0.3534 +20169TIP3 OH215898 7.069 2.133 22.065 -0.3186 -0.0559 0.5866 +20169TIP3 H115899 7.007 2.107 21.996 0.1995 0.7958 -0.2176 +20169TIP3 H215900 7.089 2.051 22.111 -2.2208 -0.3281 1.0379 +20170TIP3 OH215901 1.290 8.013 0.083 -0.2180 0.3377 -0.3264 +20170TIP3 H115902 1.264 7.929 0.046 -3.8833 0.4953 1.4235 +20170TIP3 H215903 1.320 7.991 0.172 -0.3650 0.8158 -0.1584 +20171TIP3 OH215904 3.086 11.632 1.231 0.4838 0.4638 0.4040 +20171TIP3 H115905 3.076 11.537 1.236 0.3107 0.4715 0.2076 +20171TIP3 H215906 3.026 11.667 1.297 -0.7859 0.5082 -0.7411 +20172TIP3 OH215907 3.539 8.618 21.693 -0.2970 -0.0642 -0.0525 +20172TIP3 H115908 3.570 8.692 21.746 -0.6576 -1.3785 2.1221 +20172TIP3 H215909 3.461 8.652 21.649 -1.6578 0.3591 2.5087 +20173TIP3 OH215910 1.428 8.960 23.022 0.0874 0.2696 0.0486 +20173TIP3 H115911 1.371 8.969 22.946 0.9735 -1.0043 -0.8036 +20173TIP3 H215912 1.418 8.869 23.049 0.6430 0.4102 0.7530 +20174TIP3 OH215913 3.374 6.849 21.590 -0.1638 0.1035 0.0254 +20174TIP3 H115914 3.457 6.807 21.567 0.8300 1.2361 1.4134 +20174TIP3 H215915 3.323 6.779 21.633 1.7297 0.3330 2.9311 +20175TIP3 OH215916 10.804 2.281 23.071 0.3297 0.1542 -0.2593 +20175TIP3 H115917 10.824 2.368 23.037 -0.3162 0.3469 -0.1629 +20175TIP3 H215918 10.835 2.283 23.161 -1.7274 1.0806 0.4852 +20176TIP3 OH215919 8.161 7.500 19.489 0.3636 -0.0430 0.4947 +20176TIP3 H115920 8.200 7.417 19.517 -0.6787 -0.6023 0.3463 +20176TIP3 H215921 8.202 7.519 19.405 2.2597 0.7698 1.5412 +20177TIP3 OH215922 1.393 2.317 19.407 -0.2667 -0.5585 -0.2588 +20177TIP3 H115923 1.439 2.274 19.335 -2.3675 -0.9760 -1.4310 +20177TIP3 H215924 1.346 2.390 19.365 -0.7666 -0.2218 0.8523 +20178TIP3 OH215925 1.747 0.909 0.185 -0.4253 -0.6240 -0.2483 +20178TIP3 H115926 1.702 0.940 0.264 0.6380 -0.3654 0.2890 +20178TIP3 H215927 1.749 0.985 0.127 -0.1618 -0.4546 -0.0226 +20179TIP3 OH215928 1.683 0.782 15.686 0.6974 0.1950 -0.3916 +20179TIP3 H115929 1.771 0.818 15.686 0.9829 -0.4247 -2.0507 +20179TIP3 H215930 1.640 0.825 15.760 2.8941 -0.8457 1.6182 +20180TIP3 OH215931 1.176 1.816 22.378 -0.1112 -0.2775 -0.2869 +20180TIP3 H115932 1.167 1.745 22.441 -0.8141 0.2069 0.1794 +20180TIP3 H215933 1.098 1.809 22.323 0.9866 -1.3235 -1.7821 +20181TIP3 OH215934 1.655 9.863 0.730 -0.2085 0.0405 0.5423 +20181TIP3 H115935 1.567 9.827 0.740 -0.2042 -0.1462 -0.0408 +20181TIP3 H215936 1.646 9.954 0.756 -0.9548 0.4598 -1.0014 +20182TIP3 OH215937 8.115 0.770 0.742 0.2128 0.4386 -0.2147 +20182TIP3 H115938 8.038 0.815 0.707 0.4015 0.5396 -0.5038 +20182TIP3 H215939 8.098 0.677 0.728 -0.1539 0.4163 0.3333 +20183TIP3 OH215940 5.440 1.303 3.338 -0.1173 0.2162 -0.9096 +20183TIP3 H115941 5.473 1.246 3.406 -0.9241 0.7173 -0.0726 +20183TIP3 H215942 5.409 1.244 3.269 -1.5335 -0.3962 0.2149 +20184TIP3 OH215943 8.682 3.604 20.388 0.5875 0.0056 -0.5501 +20184TIP3 H115944 8.746 3.552 20.436 0.3992 -0.3929 -0.7268 +20184TIP3 H215945 8.734 3.656 20.327 0.8396 0.6117 0.1635 +20185TIP3 OH215946 6.124 7.826 0.147 -0.0514 -0.0889 -0.1021 +20185TIP3 H115947 6.166 7.912 0.145 0.4524 -0.3424 -0.4388 +20185TIP3 H215948 6.040 7.842 0.191 -0.2416 0.6996 -0.7231 +20186TIP3 OH215949 1.208 4.899 3.598 -0.0137 -0.0166 0.6147 +20186TIP3 H115950 1.250 4.972 3.642 -1.5915 1.1294 0.2949 +20186TIP3 H215951 1.118 4.928 3.583 -0.3271 -1.5124 -0.7025 +20187TIP3 OH215952 4.948 5.216 0.799 -0.4339 -0.1049 0.5640 +20187TIP3 H115953 4.981 5.305 0.796 0.4832 -0.4013 1.3519 +20187TIP3 H215954 4.904 5.203 0.715 0.4092 0.7100 -0.0113 +20188TIP3 OH215955 0.798 7.006 21.521 -0.1415 -0.0336 0.6971 +20188TIP3 H115956 0.813 6.915 21.494 2.6586 0.1696 1.2908 +20188TIP3 H215957 0.787 7.054 21.438 1.0276 -0.5209 0.2408 +20189TIP3 OH215958 9.578 1.834 23.109 -0.2606 0.0792 0.7264 +20189TIP3 H115959 9.525 1.785 23.046 -0.0621 1.9682 -1.0247 +20189TIP3 H215960 9.567 1.926 23.083 1.1298 0.7999 2.4755 +20190TIP3 OH215961 6.311 0.176 3.251 -0.0330 0.1310 -0.4022 +20190TIP3 H115962 6.309 0.115 3.178 -2.3408 2.5823 -2.6177 +20190TIP3 H215963 6.231 0.157 3.301 0.5810 -0.3264 0.4213 +20191TIP3 OH215964 0.957 1.932 21.186 0.5857 0.1220 0.1755 +20191TIP3 H115965 1.020 1.873 21.145 0.6593 0.3886 -0.1027 +20191TIP3 H215966 0.994 1.950 21.273 0.3343 -0.5958 0.4385 +20192TIP3 OH215967 7.780 6.542 19.773 -0.1891 0.2015 0.2453 +20192TIP3 H115968 7.811 6.631 19.790 -0.0684 -0.1470 2.0282 +20192TIP3 H215969 7.686 6.544 19.793 -0.6207 0.3635 -1.6011 +20193TIP3 OH215970 10.764 6.522 18.840 -0.1361 0.2537 0.7777 +20193TIP3 H115971 10.722 6.455 18.894 0.7973 0.2781 1.5815 +20193TIP3 H215972 10.702 6.540 18.770 -0.8861 -0.6283 1.1984 +20194TIP3 OH215973 5.370 10.684 22.756 -0.0229 0.2507 -0.7679 +20194TIP3 H115974 5.439 10.717 22.814 -0.8088 -0.4010 0.5939 +20194TIP3 H215975 5.406 10.694 22.668 2.3020 -1.1808 -0.0558 +20195TIP3 OH215976 10.705 4.037 22.277 -0.1785 0.3084 0.6177 +20195TIP3 H115977 10.647 3.962 22.266 -0.6444 0.7099 0.2943 +20195TIP3 H215978 10.781 4.017 22.224 -0.9610 0.7316 -0.7265 +20196TIP3 OH215979 3.886 0.738 0.995 0.3065 -0.2995 0.0418 +20196TIP3 H115980 3.893 0.733 0.899 -0.9950 -0.3796 -0.0697 +20196TIP3 H215981 3.796 0.709 1.014 0.7582 -0.9316 1.3426 +20197TIP3 OH215982 5.558 3.179 1.763 -0.1696 0.0658 0.1542 +20197TIP3 H115983 5.556 3.095 1.717 1.8888 -0.0452 0.2043 +20197TIP3 H215984 5.489 3.171 1.829 -0.7432 -1.1460 -0.5426 +20198TIP3 OH215985 4.565 6.671 21.936 0.1789 -0.4127 -0.0671 +20198TIP3 H115986 4.514 6.591 21.954 0.1066 -0.7121 -1.5130 +20198TIP3 H215987 4.618 6.649 21.859 0.5503 0.7737 -0.1655 +20199TIP3 OH215988 1.231 6.535 21.542 -0.0690 0.4642 -0.2779 +20199TIP3 H115989 1.185 6.590 21.605 0.7330 -0.1925 0.9103 +20199TIP3 H215990 1.277 6.470 21.595 1.1316 0.2668 -1.4979 +20200TIP3 OH215991 1.731 1.054 14.596 -0.0906 -0.6604 -0.3879 +20200TIP3 H115992 1.715 0.965 14.630 1.4140 -1.4688 -1.6399 +20200TIP3 H215993 1.657 1.071 14.538 -1.2177 -0.4123 1.0645 +20201TIP3 OH215994 10.877 4.803 2.590 -0.7411 -0.0392 -0.2439 +20201TIP3 H115995 10.818 4.855 2.645 -0.9829 0.9383 -1.3682 +20201TIP3 H215996 10.828 4.722 2.573 -0.6705 -0.3389 0.9320 +20202TIP3 OH215997 7.185 10.934 23.534 0.4482 -0.7275 0.1564 +20202TIP3 H115998 7.148 10.971 23.453 0.5126 -0.5651 0.2012 +20202TIP3 H215999 7.195 10.841 23.515 -1.7755 -1.1543 0.7947 +20203TIP3 OH216000 10.015 1.339 1.797 -0.1446 0.4030 0.0589 +20203TIP3 H116001 9.990 1.431 1.806 -0.9641 0.0951 1.1541 +20203TIP3 H216002 10.030 1.310 1.887 1.4105 -0.1930 -0.3635 +20204TIP3 OH216003 7.104 4.577 22.956 -0.0546 -0.3197 0.1321 +20204TIP3 H116004 7.118 4.584 22.862 -0.9756 0.4766 0.0349 +20204TIP3 H216005 7.191 4.587 22.995 0.2777 -0.2666 -0.6169 +20205TIP3 OH216006 10.464 2.832 22.915 -0.0586 -0.0469 -0.4914 +20205TIP3 H116007 10.387 2.882 22.940 -0.3325 -0.9912 0.6573 +20205TIP3 H216008 10.537 2.874 22.961 -0.1297 -0.1021 -0.3314 +20206TIP3 OH216009 7.010 8.172 20.172 0.1330 -0.3513 -0.1141 +20206TIP3 H116010 7.035 8.080 20.161 1.8597 -0.1903 1.7434 +20206TIP3 H216011 6.951 8.172 20.247 0.4425 0.0834 0.1360 +20207TIP3 OH216012 9.354 6.520 19.504 0.5695 0.1516 -0.0073 +20207TIP3 H116013 9.335 6.449 19.565 1.2008 -0.8128 -0.9006 +20207TIP3 H216014 9.317 6.491 19.420 -0.3286 1.4743 -0.1055 +20208TIP3 OH216015 0.379 9.919 22.327 0.4931 -0.1023 -0.0712 +20208TIP3 H116016 0.329 9.869 22.391 2.1223 -1.6872 0.0349 +20208TIP3 H216017 0.318 9.930 22.253 -1.2014 1.2260 1.4267 +20209TIP3 OH216018 0.664 8.033 11.113 0.3064 0.6482 0.1797 +20209TIP3 H116019 0.629 8.100 11.054 -0.3633 -0.8725 -1.2215 +20209TIP3 H216020 0.587 8.001 11.161 0.5284 0.4700 0.4189 +20210TIP3 OH216021 5.330 0.106 1.400 0.7775 0.2833 -0.3385 +20210TIP3 H116022 5.257 0.045 1.398 1.6747 -0.9331 1.2950 +20210TIP3 H216023 5.392 0.073 1.336 1.0905 -0.3254 0.2669 +20211TIP3 OH216024 7.164 4.821 2.573 -0.1865 -0.1086 0.3477 +20211TIP3 H116025 7.253 4.855 2.577 -0.4976 0.8657 -0.6270 +20211TIP3 H216026 7.128 4.857 2.492 -0.8976 -1.9150 -0.1933 +20212TIP3 OH216027 9.419 9.123 22.736 -0.4366 0.6328 -0.2409 +20212TIP3 H116028 9.385 9.196 22.787 3.2897 1.1969 1.8019 +20212TIP3 H216029 9.411 9.151 22.645 -2.7733 1.7637 0.2470 +20213TIP3 OH216030 6.682 11.502 13.832 0.5676 0.4241 -0.5958 +20213TIP3 H116031 6.729 11.435 13.783 -0.0678 0.2239 -0.9390 +20213TIP3 H216032 6.631 11.549 13.767 -0.2643 0.1725 -0.1377 +20214TIP3 OH216033 5.673 2.252 0.226 -0.0901 0.3010 0.1966 +20214TIP3 H116034 5.618 2.309 0.172 -0.6809 0.7786 1.2683 +20214TIP3 H216035 5.763 2.271 0.198 -0.3329 1.1507 -0.0292 +20215TIP3 OH216036 7.642 10.790 14.869 -0.1009 0.1095 0.1355 +20215TIP3 H116037 7.566 10.740 14.842 -0.4012 0.3963 0.4358 +20215TIP3 H216038 7.614 10.835 14.949 -0.0237 1.1833 -0.4155 +20216TIP3 OH216039 0.690 4.472 20.643 -0.2170 -0.0901 0.4246 +20216TIP3 H116040 0.625 4.407 20.619 -1.3669 1.5267 -1.0850 +20216TIP3 H216041 0.719 4.509 20.560 -0.2452 1.9098 1.2576 +20217TIP3 OH216042 1.161 4.735 18.815 -0.3492 0.1527 -0.0292 +20217TIP3 H116043 1.069 4.747 18.793 -0.1571 -1.8103 -2.4169 +20217TIP3 H216044 1.161 4.674 18.889 -0.9898 0.1505 -0.0301 +20218TIP3 OH216045 5.464 5.385 18.983 -0.3146 -0.5438 0.4709 +20218TIP3 H116046 5.558 5.399 18.995 -0.1639 -1.4448 0.4500 +20218TIP3 H216047 5.435 5.456 18.926 0.9529 -1.8887 -2.0352 +20219TIP3 OH216048 3.723 4.965 2.513 -0.0286 -0.0183 -0.3139 +20219TIP3 H116049 3.701 4.991 2.423 -0.4820 -1.3776 -0.6378 +20219TIP3 H216050 3.686 5.034 2.568 3.2483 2.7178 -1.2355 +20220TIP3 OH216051 5.751 5.148 20.594 0.3655 1.2206 -0.2271 +20220TIP3 H116052 5.681 5.155 20.528 -0.2405 1.1454 0.4003 +20220TIP3 H216053 5.832 5.149 20.543 -0.1284 -1.0287 -1.1707 +20221TIP3 OH216054 2.342 7.502 21.631 -0.4002 -0.3200 0.3551 +20221TIP3 H116055 2.334 7.530 21.722 1.6385 0.0183 0.4658 +20221TIP3 H216056 2.351 7.407 21.636 -1.8276 -0.4702 0.3741 +20222TIP3 OH216057 5.584 7.303 14.224 0.6009 -0.2439 -0.0064 +20222TIP3 H116058 5.568 7.319 14.131 1.3500 -0.1306 -0.1255 +20222TIP3 H216059 5.532 7.225 14.244 -0.9253 0.7203 -0.0882 +20223TIP3 OH216060 6.802 3.303 22.681 -0.5531 0.4269 -0.5023 +20223TIP3 H116061 6.768 3.390 22.663 0.8768 1.1617 0.1897 +20223TIP3 H216062 6.897 3.312 22.673 -0.4209 -1.3368 -1.4999 +20224TIP3 OH216063 10.557 4.822 3.033 -0.1996 0.0399 0.2821 +20224TIP3 H116064 10.573 4.913 3.009 0.1814 0.0189 0.4374 +20224TIP3 H216065 10.620 4.805 3.103 1.6378 -1.1177 -1.5404 +20225TIP3 OH216066 1.236 8.912 20.840 0.1277 0.0358 0.4421 +20225TIP3 H116067 1.245 8.880 20.750 -4.4140 -1.3173 0.2213 +20225TIP3 H216068 1.244 9.007 20.832 1.1775 -0.1444 -1.1475 +20226TIP3 OH216069 8.470 5.632 3.733 -0.1162 -1.0111 0.3683 +20226TIP3 H116070 8.415 5.709 3.745 -0.4252 -1.3644 1.3233 +20226TIP3 H216071 8.556 5.659 3.763 0.4220 -0.2623 -1.7184 +20227TIP3 OH216072 1.861 9.215 22.286 -0.5555 -0.1655 0.2199 +20227TIP3 H116073 1.908 9.295 22.262 -1.3708 0.2678 0.0057 +20227TIP3 H216074 1.899 9.147 22.231 0.3332 0.0208 0.5963 +20228TIP3 OH216075 1.249 1.906 20.914 0.7532 -0.1598 0.0328 +20228TIP3 H116076 1.235 1.967 20.986 1.2100 -1.3987 1.2215 +20228TIP3 H216077 1.185 1.931 20.848 -0.1703 0.5551 1.1645 +20229TIP3 OH216078 3.351 3.089 12.884 -0.0278 0.2691 0.0654 +20229TIP3 H116079 3.378 3.143 12.958 -0.5894 -0.6616 0.9725 +20229TIP3 H216080 3.294 3.146 12.832 0.4226 0.9474 0.3068 +20230TIP3 OH216081 6.842 6.683 12.035 0.2223 -0.2056 0.0524 +20230TIP3 H116082 6.747 6.683 12.028 0.2180 -2.6866 -0.7594 +20230TIP3 H216083 6.871 6.736 11.961 -0.4993 0.0226 -0.0766 +20231TIP3 OH216084 4.421 5.595 2.813 -0.2189 0.2136 0.1262 +20231TIP3 H116085 4.400 5.510 2.774 1.9443 -0.9715 1.3140 +20231TIP3 H216086 4.465 5.643 2.743 -1.5070 0.4370 -0.5727 +20232TIP3 OH216087 1.301 2.467 22.954 -0.1494 0.2600 0.2415 +20232TIP3 H116088 1.216 2.511 22.966 -1.7779 -2.1407 -1.6123 +20232TIP3 H216089 1.342 2.515 22.882 -0.4783 0.6943 0.3329 +20233TIP3 OH216090 5.537 8.105 2.547 0.2463 -0.5806 0.0027 +20233TIP3 H116091 5.515 8.044 2.617 -3.2252 1.2853 0.7331 +20233TIP3 H216092 5.472 8.088 2.479 -0.4070 1.7593 -0.0493 +20234TIP3 OH216093 5.690 0.625 23.446 0.1809 -0.0606 0.3052 +20234TIP3 H116094 5.598 0.600 23.453 0.2797 -0.1131 1.5874 +20234TIP3 H216095 5.719 0.585 23.364 -0.5889 -1.1514 0.5408 +20235TIP3 OH216096 3.849 6.734 1.703 -0.0916 0.6330 0.7011 +20235TIP3 H116097 3.876 6.775 1.621 -2.3140 0.2756 -0.2923 +20235TIP3 H216098 3.767 6.779 1.726 -1.1211 -1.3020 1.0418 +20236TIP3 OH216099 7.507 6.415 22.981 0.2696 -0.1711 -0.8662 +20236TIP3 H116100 7.416 6.392 23.002 0.3867 0.6145 0.6358 +20236TIP3 H216101 7.503 6.443 22.890 -1.5679 2.3855 -0.1442 +20237TIP3 OH216102 1.737 2.227 12.303 -0.5571 -0.4704 -0.1876 +20237TIP3 H116103 1.778 2.226 12.217 -1.5375 0.8604 -0.6932 +20237TIP3 H216104 1.779 2.155 12.350 -0.1236 -1.3318 -1.8238 +20238TIP3 OH216105 5.242 2.171 21.170 0.4469 0.0702 0.2296 +20238TIP3 H116106 5.255 2.190 21.262 -1.4031 1.0423 0.3364 +20238TIP3 H216107 5.155 2.132 21.166 1.0829 -1.3490 -0.9569 +20239TIP3 OH216108 11.272 1.525 12.071 0.1834 0.1538 0.5138 +20239TIP3 H116109 11.282 1.617 12.047 1.6830 0.1129 0.8993 +20239TIP3 H216110 11.299 1.477 11.993 2.2993 0.0474 1.2528 +20240TIP3 OH216111 2.796 4.331 0.571 -0.6890 0.1464 0.1810 +20240TIP3 H116112 2.720 4.374 0.532 -0.7312 1.5571 1.7454 +20240TIP3 H216113 2.861 4.400 0.582 0.2340 -0.7163 0.3703 +20241TIP3 OH216114 5.018 10.026 22.164 -0.4959 -0.0914 -0.3710 +20241TIP3 H116115 5.051 10.082 22.234 1.6231 1.2488 -2.3053 +20241TIP3 H216116 4.927 10.054 22.151 -1.0369 -0.5610 1.9112 +20242TIP3 OH216117 4.253 5.518 21.560 -0.4106 0.2372 -0.0143 +20242TIP3 H116118 4.327 5.457 21.565 -1.4606 -1.2086 -1.0847 +20242TIP3 H216119 4.206 5.505 21.642 -0.0078 0.4544 0.2564 +20243TIP3 OH216120 1.253 6.471 2.861 0.2677 0.2747 -0.0150 +20243TIP3 H116121 1.229 6.410 2.791 2.0675 -0.8192 0.2788 +20243TIP3 H216122 1.190 6.453 2.931 -0.1229 -0.2283 -0.4838 +20244TIP3 OH216123 6.598 6.524 2.263 0.0174 -0.2168 0.6198 +20244TIP3 H116124 6.654 6.448 2.278 -0.8587 -0.5301 2.6184 +20244TIP3 H216125 6.526 6.515 2.326 -0.1468 2.2330 0.9105 +20245TIP3 OH216126 6.924 9.025 16.371 -0.2722 -0.9906 -0.0635 +20245TIP3 H116127 6.840 9.056 16.337 -0.6954 -0.5429 1.2989 +20245TIP3 H216128 6.918 9.040 16.466 1.8339 0.2436 -0.0549 +20246TIP3 OH216129 5.768 0.073 22.238 0.1520 0.2985 0.1465 +20246TIP3 H116130 5.713 0.109 22.169 -1.9278 -3.4768 -0.4583 +20246TIP3 H216131 5.841 0.032 22.191 0.2365 0.1335 0.4185 +20247TIP3 OH216132 11.136 7.081 21.682 -0.1831 0.7859 0.4278 +20247TIP3 H116133 11.061 7.139 21.669 -0.6518 0.3325 1.0237 +20247TIP3 H216134 11.102 6.993 21.664 0.4976 0.6761 -0.3784 +20248TIP3 OH216135 5.942 4.130 2.614 -1.0311 0.4451 0.1765 +20248TIP3 H116136 5.973 4.044 2.586 1.6957 1.2164 0.5464 +20248TIP3 H216137 5.896 4.164 2.537 1.3258 0.2123 -1.4638 +20249TIP3 OH216138 8.225 0.972 0.441 -0.4864 0.6148 -0.4749 +20249TIP3 H116139 8.193 1.047 0.492 -0.1951 1.1211 -1.0185 +20249TIP3 H216140 8.182 0.981 0.356 -0.0161 0.4943 -0.7317 +20250TIP3 OH216141 10.871 3.570 22.606 0.0912 0.4466 0.1569 +20250TIP3 H116142 10.950 3.519 22.588 0.3022 0.3645 1.2842 +20250TIP3 H216143 10.808 3.507 22.640 0.0884 0.7960 0.8039 +20251TIP3 OH216144 11.573 1.267 2.527 0.3842 0.1468 -0.1448 +20251TIP3 H116145 11.561 1.353 2.567 -0.6107 -0.2760 0.4991 +20251TIP3 H216146 11.543 1.205 2.593 0.5506 -0.6723 -0.8189 +20252TIP3 OH216147 2.123 4.731 2.692 0.1564 0.2048 0.0859 +20252TIP3 H116148 2.034 4.696 2.701 0.0653 0.6286 1.0165 +20252TIP3 H216149 2.153 4.700 2.607 -0.4472 -0.9469 0.2634 +20253TIP3 OH216150 7.604 5.184 14.392 -0.3182 -0.2652 -0.0047 +20253TIP3 H116151 7.686 5.135 14.384 -0.4977 -0.4703 -0.5581 +20253TIP3 H216152 7.579 5.173 14.484 0.5803 0.2836 0.3309 +20254TIP3 OH216153 1.157 10.609 1.484 -0.1952 0.1105 0.2952 +20254TIP3 H116154 1.144 10.664 1.561 -2.7491 -1.0981 0.8385 +20254TIP3 H216155 1.069 10.590 1.453 0.7290 0.2229 -2.7569 +20255TIP3 OH216156 4.189 6.407 2.069 0.1137 0.0780 -0.2339 +20255TIP3 H116157 4.107 6.453 2.051 0.2302 0.3841 0.0088 +20255TIP3 H216158 4.244 6.424 1.993 -0.0747 -0.2006 -0.4376 +20256TIP3 OH216159 7.150 5.821 19.379 -0.7143 0.3762 0.2108 +20256TIP3 H116160 7.068 5.831 19.429 -0.4255 0.8344 0.6087 +20256TIP3 H216161 7.124 5.776 19.299 -1.4031 0.7392 0.2188 +20257TIP3 OH216162 10.697 10.215 12.030 0.0918 -0.1771 -0.0765 +20257TIP3 H116163 10.648 10.274 12.087 -0.2215 0.9430 -1.4505 +20257TIP3 H216164 10.788 10.224 12.061 -0.1661 -0.1738 0.7242 +20258TIP3 OH216165 6.315 0.985 20.019 -0.2903 -0.4492 -0.1553 +20258TIP3 H116166 6.256 1.059 20.036 -0.4588 -0.8118 0.9053 +20258TIP3 H216167 6.402 1.019 20.040 -0.1274 0.0216 -1.5173 +20259TIP3 OH216168 9.612 8.764 1.818 0.1612 -0.6056 0.0811 +20259TIP3 H116169 9.605 8.712 1.898 -0.8154 -1.1031 -0.3233 +20259TIP3 H216170 9.701 8.800 1.821 0.3786 -1.1948 1.0348 +20260TIP3 OH216171 9.134 8.004 0.532 -0.1327 -0.3307 0.0885 +20260TIP3 H116172 9.071 8.012 0.603 -0.0749 -0.3454 0.1412 +20260TIP3 H216173 9.150 8.094 0.504 -0.0269 -0.3118 0.2073 +20261TIP3 OH216174 5.079 5.969 10.635 0.6159 -0.5511 -0.2772 +20261TIP3 H116175 5.013 6.035 10.614 3.7857 2.5834 -1.3308 +20261TIP3 H216176 5.079 5.964 10.730 -0.2334 0.3727 -0.2169 +20262TIP3 OH216177 4.450 5.068 3.744 -1.0954 0.3120 -0.5573 +20262TIP3 H116178 4.433 5.162 3.740 0.8019 0.7567 0.3543 +20262TIP3 H216179 4.403 5.032 3.669 -0.7888 2.1827 -1.7292 +20263TIP3 OH216180 1.285 0.405 3.061 0.5698 0.3175 -0.5420 +20263TIP3 H116181 1.238 0.425 2.980 1.5395 -0.1498 -1.2323 +20263TIP3 H216182 1.216 0.379 3.122 -0.1162 0.0941 -1.3838 +20264TIP3 OH216183 0.266 7.297 22.547 0.4082 0.4140 0.4164 +20264TIP3 H116184 0.294 7.359 22.479 2.8517 -3.1655 -2.2044 +20264TIP3 H216185 0.328 7.311 22.619 -0.9757 2.8797 1.2846 +20265TIP3 OH216186 4.396 5.334 3.256 -0.0695 0.1993 -0.1770 +20265TIP3 H116187 4.367 5.269 3.192 -0.9600 -2.1537 2.4363 +20265TIP3 H216188 4.422 5.283 3.332 0.0638 2.8866 1.7122 +20266TIP3 OH216189 4.589 7.001 11.230 -0.7025 0.1160 -0.1857 +20266TIP3 H116190 4.612 7.063 11.299 -1.2440 -0.0235 0.1309 +20266TIP3 H216191 4.499 6.975 11.250 -1.2937 0.9673 -1.6178 +20267TIP3 OH216192 6.796 7.561 22.634 0.2249 -0.3392 0.3793 +20267TIP3 H116193 6.746 7.578 22.554 2.3970 1.6654 -0.6898 +20267TIP3 H216194 6.875 7.614 22.624 -0.4619 2.0841 4.9694 +20268TIP3 OH216195 10.384 0.981 22.044 0.4780 0.2833 0.3488 +20268TIP3 H116196 10.451 1.050 22.045 0.1276 0.8600 -2.9036 +20268TIP3 H216197 10.425 0.909 21.997 0.4478 -1.3761 2.7378 +20269TIP3 OH216198 7.903 4.212 0.272 0.2285 -0.1841 -0.5122 +20269TIP3 H116199 7.876 4.168 0.192 0.9005 0.9216 -1.3772 +20269TIP3 H216200 7.998 4.203 0.274 0.2011 -0.3881 0.2800 +20270TIP3 OH216201 5.351 7.691 22.128 0.5175 0.2940 -0.7754 +20270TIP3 H116202 5.265 7.733 22.118 0.9882 1.0621 -1.7885 +20270TIP3 H216203 5.331 7.605 22.167 -0.4856 1.3365 1.1334 +20271TIP3 OH216204 9.648 2.132 8.975 0.8489 -0.2748 -0.1106 +20271TIP3 H116205 9.639 2.168 9.063 -0.1037 1.3621 -0.8226 +20271TIP3 H216206 9.680 2.205 8.922 -0.0322 -0.7913 -1.4159 +20272TIP3 OH216207 7.771 4.575 20.763 -0.0000 -0.2770 0.4589 +20272TIP3 H116208 7.770 4.570 20.859 -0.7041 1.2302 0.5578 +20272TIP3 H216209 7.794 4.666 20.744 0.8857 -0.7404 -0.8314 +20273TIP3 OH216210 1.922 2.098 8.628 0.8066 -0.3102 0.1745 +20273TIP3 H116211 2.007 2.063 8.603 1.3301 1.0938 -0.1492 +20273TIP3 H216212 1.876 2.111 8.545 0.2221 -1.1616 0.3542 +20274TIP3 OH216213 8.044 0.936 2.911 -0.1062 -0.2624 -0.0724 +20274TIP3 H116214 8.087 0.912 2.829 0.6819 -2.2483 0.8515 +20274TIP3 H216215 8.115 0.964 2.968 -0.6900 1.4554 -0.1345 +20275TIP3 OH216216 2.089 0.146 21.586 0.3641 0.5462 -0.0835 +20275TIP3 H116217 2.141 0.079 21.542 1.1409 0.1735 1.3382 +20275TIP3 H216218 2.065 0.207 21.516 -0.2551 -1.1135 -1.3903 +20276TIP3 OH216219 1.656 4.570 1.438 0.3717 0.2482 -0.8212 +20276TIP3 H116220 1.709 4.599 1.512 -2.6718 -0.2673 1.7818 +20276TIP3 H216221 1.567 4.601 1.457 -0.6144 0.0594 -4.2867 +20277TIP3 OH216222 5.684 0.603 13.504 0.1258 0.6053 -0.5319 +20277TIP3 H116223 5.715 0.514 13.489 1.1126 0.9007 -0.3245 +20277TIP3 H216224 5.745 0.658 13.454 -0.1471 1.1955 -0.2280 +20278TIP3 OH216225 1.362 10.529 10.455 -1.0476 0.3469 0.0816 +20278TIP3 H116226 1.321 10.571 10.379 -0.5861 -0.8964 -0.9085 +20278TIP3 H216227 1.339 10.436 10.445 -1.1536 0.1866 1.5987 +20279TIP3 OH216228 0.110 2.092 23.083 0.0168 0.4585 0.1766 +20279TIP3 H116229 0.173 2.021 23.097 -0.0493 0.7391 2.0884 +20279TIP3 H216230 0.142 2.137 23.005 1.1987 -0.4515 0.1041 +20280TIP3 OH216231 2.970 7.436 23.021 0.4199 -1.0077 -0.2678 +20280TIP3 H116232 3.036 7.467 22.959 1.7540 -2.4108 0.3889 +20280TIP3 H216233 3.014 7.437 23.106 -1.6720 1.8549 0.9424 +20281TIP3 OH216234 8.273 5.705 14.866 0.1656 -0.3886 -0.2197 +20281TIP3 H116235 8.240 5.641 14.928 -1.5485 0.2983 -0.3739 +20281TIP3 H216236 8.283 5.785 14.918 2.5725 -0.7806 0.0445 +20282TIP3 OH216237 0.567 5.257 22.508 -0.3833 -0.2733 1.5430 +20282TIP3 H116238 0.626 5.200 22.557 0.5143 -1.1966 -0.4907 +20282TIP3 H216239 0.619 5.335 22.488 -0.2264 -0.5558 0.8022 +20283TIP3 OH216240 2.753 2.044 1.126 -0.4074 -0.0226 -0.5285 +20283TIP3 H116241 2.689 2.088 1.070 -0.7738 -1.5953 -1.4158 +20283TIP3 H216242 2.702 1.979 1.174 0.0232 0.8347 1.1711 +20284TIP3 OH216243 9.281 10.200 20.228 0.3076 0.0605 0.4714 +20284TIP3 H116244 9.294 10.149 20.308 -1.3183 0.4216 1.0004 +20284TIP3 H216245 9.239 10.281 20.257 -0.8298 -0.0372 -0.8051 +20285TIP3 OH216246 6.996 4.325 22.885 -0.2830 -0.0780 0.7001 +20285TIP3 H116247 7.005 4.290 22.974 -0.8136 -1.4686 0.2297 +20285TIP3 H216248 7.022 4.416 22.893 -0.5546 -0.1087 2.3418 +20286TIP3 OH216249 4.966 8.617 12.382 0.2904 0.0732 -0.4581 +20286TIP3 H116250 4.959 8.712 12.377 1.5559 0.2499 0.5805 +20286TIP3 H216251 5.060 8.599 12.372 0.0332 -1.0922 -0.9544 +20287TIP3 OH216252 6.921 0.081 2.352 -0.6090 -0.0312 0.2214 +20287TIP3 H116253 6.986 0.131 2.401 -0.5699 0.0753 0.0626 +20287TIP3 H216254 6.837 0.120 2.377 -0.6320 -0.3090 0.5914 +20288TIP3 OH216255 10.455 11.000 23.379 -0.1758 -0.2805 -0.1351 +20288TIP3 H116256 10.510 10.950 23.319 0.4091 1.5138 -1.1666 +20288TIP3 H216257 10.367 10.961 23.369 0.1741 -0.8525 -1.1749 +20289TIP3 OH216258 11.626 2.184 14.407 0.3191 0.1858 -0.1546 +20289TIP3 H116259 11.532 2.197 14.411 0.4356 1.0621 -0.1149 +20289TIP3 H216260 11.651 2.209 14.318 0.4336 -0.6217 -0.3554 +20290TIP3 OH216261 2.923 1.813 15.107 0.0996 -0.5060 0.1974 +20290TIP3 H116262 2.992 1.748 15.093 0.1395 -0.3905 -0.1408 +20290TIP3 H216263 2.916 1.820 15.203 0.1282 -0.9717 0.2400 +20291TIP3 OH216264 2.062 2.752 2.486 0.8227 0.1713 -0.0345 +20291TIP3 H116265 2.150 2.760 2.450 1.0448 -1.7071 -0.0256 +20291TIP3 H216266 2.065 2.673 2.540 -0.6502 0.5365 0.6407 +20292TIP3 OH216267 11.637 6.378 21.290 0.2187 0.6605 0.3657 +20292TIP3 H116268 11.663 6.286 21.299 -2.8408 -0.1615 2.0824 +20292TIP3 H216269 11.693 6.425 21.352 1.3837 -0.1067 -0.0807 +20293TIP3 OH216270 3.148 5.135 20.150 -0.0179 0.3318 -0.4077 +20293TIP3 H116271 3.154 5.108 20.242 -0.3232 0.4804 -0.3435 +20293TIP3 H216272 3.096 5.067 20.108 -0.3631 0.5560 -0.3505 +20294TIP3 OH216273 9.860 0.452 22.316 0.1894 -0.0625 0.3748 +20294TIP3 H116274 9.827 0.365 22.297 -0.1142 0.3744 -1.2443 +20294TIP3 H216275 9.782 0.505 22.329 0.3265 0.2389 0.0058 +20295TIP3 OH216276 4.817 10.772 21.974 0.7353 -0.2781 -0.1025 +20295TIP3 H116277 4.909 10.798 21.983 0.8058 -0.7854 0.7616 +20295TIP3 H216278 4.785 10.824 21.901 1.4189 0.7367 0.2874 +20296TIP3 OH216279 11.490 3.490 9.198 1.0534 0.1845 -0.0142 +20296TIP3 H116280 11.468 3.423 9.263 0.8292 -0.5258 -0.8133 +20296TIP3 H216281 11.406 3.517 9.162 1.0405 1.7095 1.0675 +20297TIP3 OH216282 3.475 9.559 20.660 0.0070 -0.4190 0.1446 +20297TIP3 H116283 3.390 9.560 20.706 0.1114 -0.0075 0.3346 +20297TIP3 H216284 3.464 9.622 20.589 0.4063 0.2096 0.6359 +20298TIP3 OH216285 8.874 8.253 7.338 0.4779 -0.0156 0.7411 +20298TIP3 H116286 8.964 8.277 7.317 0.4958 1.1021 2.0103 +20298TIP3 H216287 8.846 8.318 7.402 -0.9307 -0.8883 1.0448 +20299TIP3 OH216288 2.095 2.317 3.078 0.0932 -0.1868 -0.3808 +20299TIP3 H116289 2.152 2.311 3.001 1.9807 4.0878 0.4012 +20299TIP3 H216290 2.154 2.311 3.153 -0.7882 1.6884 0.5304 +20300TIP3 OH216291 5.497 4.971 8.825 -0.5387 -0.1045 -0.3334 +20300TIP3 H116292 5.590 4.988 8.815 -0.8869 1.5188 -1.0546 +20300TIP3 H216293 5.464 5.042 8.880 -1.1463 -1.3742 1.0200 +20301TIP3 OH216294 0.701 5.411 1.075 -0.0312 0.4241 0.2445 +20301TIP3 H116295 0.781 5.368 1.105 0.0888 1.7044 1.8922 +20301TIP3 H216296 0.642 5.408 1.151 -0.7974 1.2332 -0.2989 +20302TIP3 OH216297 5.985 10.709 2.471 0.1325 0.1178 -0.4379 +20302TIP3 H116298 6.023 10.769 2.407 -0.0782 0.2471 -0.4471 +20302TIP3 H216299 5.991 10.756 2.554 -0.6983 0.4672 -0.5626 +20303TIP3 OH216300 7.801 4.555 2.984 -0.1227 -0.2670 0.8791 +20303TIP3 H116301 7.893 4.558 3.008 -0.5360 0.9449 2.5398 +20303TIP3 H216302 7.755 4.588 3.061 -2.0095 -1.5124 0.3724 +20304TIP3 OH216303 8.037 9.464 15.839 0.0772 0.0121 -0.2868 +20304TIP3 H116304 8.019 9.447 15.746 -0.6180 -0.9711 0.0160 +20304TIP3 H216305 8.031 9.559 15.847 0.1721 0.1159 -1.2506 +20305TIP3 OH216306 11.459 1.661 23.485 -0.0282 -0.1203 0.2929 +20305TIP3 H116307 11.427 1.657 23.574 -2.7067 -0.6827 -0.6154 +20305TIP3 H216308 11.410 1.733 23.445 1.4699 0.4453 -0.6328 +20306TIP3 OH216309 8.246 5.606 9.410 -0.4407 -0.3936 0.6205 +20306TIP3 H116310 8.291 5.521 9.401 0.4678 0.0709 0.6286 +20306TIP3 H216311 8.176 5.603 9.345 -0.2781 -1.0593 0.4633 +20307TIP3 OH216312 4.378 11.402 21.138 0.2845 0.0762 -0.0039 +20307TIP3 H116313 4.407 11.427 21.225 0.2863 1.4053 -0.3603 +20307TIP3 H216314 4.454 11.418 21.082 -0.8364 3.1137 -0.8690 +20308TIP3 OH216315 8.427 7.804 12.441 -0.1159 0.0200 0.4859 +20308TIP3 H116316 8.507 7.838 12.400 -0.2689 -0.3577 -0.1459 +20308TIP3 H216317 8.457 7.734 12.499 0.0884 0.4466 0.8971 +20309TIP3 OH216318 3.986 2.541 3.180 -0.0307 1.3450 0.3798 +20309TIP3 H116319 3.930 2.518 3.255 0.1548 1.9156 0.7006 +20309TIP3 H216320 3.935 2.514 3.104 -0.0047 0.2913 0.7212 +20310TIP3 OH216321 9.099 5.255 1.359 0.5327 -0.1977 0.0480 +20310TIP3 H116322 9.031 5.200 1.397 -0.6017 0.0320 -1.5607 +20310TIP3 H216323 9.079 5.258 1.265 2.3311 0.4966 -0.3675 +20311TIP3 OH216324 2.720 4.093 3.838 0.5390 0.0678 0.2216 +20311TIP3 H116325 2.632 4.066 3.809 0.4118 -0.6520 1.2478 +20311TIP3 H216326 2.746 4.026 3.901 1.3927 0.8651 0.7289 +20312TIP3 OH216327 5.014 2.241 3.589 0.6751 0.2248 -0.2191 +20312TIP3 H116328 5.000 2.147 3.572 1.2361 0.1165 -0.0903 +20312TIP3 H216329 5.086 2.243 3.652 -0.5261 0.6635 1.2064 +20313TIP3 OH216330 8.989 3.008 1.758 -0.2962 0.9031 0.7191 +20313TIP3 H116331 9.046 3.085 1.766 -1.6078 2.0394 -0.3589 +20313TIP3 H216332 9.041 2.936 1.795 1.8392 1.8671 -0.2320 +20314TIP3 OH216333 7.661 0.300 0.977 0.2808 0.1843 0.0598 +20314TIP3 H116334 7.702 0.247 1.046 -0.6000 0.7322 1.0346 +20314TIP3 H216335 7.639 0.383 1.020 -0.6934 0.3725 -0.7605 +20315TIP3 OH216336 11.545 1.948 2.219 0.2702 -0.2928 0.3098 +20315TIP3 H116337 11.464 1.921 2.176 0.5225 0.9714 -1.0657 +20315TIP3 H216338 11.517 1.988 2.301 -0.7801 2.2738 -1.1918 +20316TIP3 OH216339 3.417 5.701 0.636 0.3719 -0.3296 -0.4577 +20316TIP3 H116340 3.478 5.629 0.619 -0.6044 -0.8134 -2.1685 +20316TIP3 H216341 3.343 5.660 0.681 1.1377 0.2137 1.4019 +20317TIP3 OH216342 7.626 1.682 0.164 -0.2994 -0.1859 -0.2573 +20317TIP3 H116343 7.676 1.639 0.094 -1.1967 -1.7396 -0.0051 +20317TIP3 H216344 7.645 1.775 0.154 0.3932 -0.4697 -1.9165 +20318TIP3 OH216345 8.532 4.340 2.623 -0.0010 -0.4343 0.0338 +20318TIP3 H116346 8.618 4.303 2.600 -0.2972 -1.2780 0.2720 +20318TIP3 H216347 8.469 4.281 2.583 -0.4830 -0.0985 0.2961 +20319TIP3 OH216348 2.788 7.551 23.469 0.0705 -0.3931 0.5982 +20319TIP3 H116349 2.824 7.629 23.426 -0.9408 0.2476 0.8635 +20319TIP3 H216350 2.745 7.503 23.398 2.5614 -1.9047 -0.0001 +20320TIP3 OH216351 6.218 7.485 0.712 -0.2252 -0.0769 -0.2513 +20320TIP3 H116352 6.149 7.548 0.693 -0.3627 -0.5498 -1.4214 +20320TIP3 H216353 6.295 7.538 0.730 -0.5629 0.4382 -0.2957 +20321TIP3 OH216354 9.224 3.306 3.314 -0.4322 0.3520 0.3129 +20321TIP3 H116355 9.261 3.344 3.394 0.5875 0.4954 -0.2092 +20321TIP3 H216356 9.256 3.363 3.243 -2.8459 1.3526 -0.0693 +20322TIP3 OH216357 2.886 11.428 14.874 -0.0494 -0.1016 -0.5412 +20322TIP3 H116358 2.828 11.402 14.802 -0.9464 -2.2588 0.8527 +20322TIP3 H216359 2.840 11.500 14.917 -0.4498 -0.0957 -0.9710 +20323TIP3 OH216360 4.609 8.668 13.576 0.1205 -0.0248 0.1755 +20323TIP3 H116361 4.537 8.606 13.565 -0.2813 0.6733 -1.3210 +20323TIP3 H216362 4.583 8.745 13.526 1.7735 0.3733 -0.1375 +20324TIP3 OH216363 9.929 4.988 22.223 -0.8897 0.1702 -0.2519 +20324TIP3 H116364 9.838 5.019 22.216 -0.8769 0.1485 -0.5483 +20324TIP3 H216365 9.982 5.065 22.202 -0.8198 0.3979 0.7181 +20325TIP3 OH216366 5.237 4.105 5.011 0.2867 -0.6486 0.0097 +20325TIP3 H116367 5.317 4.148 4.980 0.8506 -0.8600 1.1038 +20325TIP3 H216368 5.265 4.015 5.030 -0.4588 -1.0097 -0.5519 +20326TIP3 OH216369 11.594 3.775 1.201 -0.2080 -0.2665 0.2195 +20326TIP3 H116370 11.630 3.727 1.276 -0.9170 1.5105 1.7886 +20326TIP3 H216371 11.560 3.707 1.143 0.9739 -1.7383 1.1725 +20327TIP3 OH216372 9.364 1.763 23.547 0.4180 0.2070 -0.4181 +20327TIP3 H116373 9.367 1.789 23.456 0.0936 0.4675 -0.3547 +20327TIP3 H216374 9.302 1.823 23.588 0.1887 -0.2166 -0.1304 +20328TIP3 OH216375 3.305 0.434 1.211 0.2421 -0.4834 0.3829 +20328TIP3 H116376 3.355 0.357 1.185 -0.7524 -0.5172 -1.6719 +20328TIP3 H216377 3.214 0.403 1.215 -0.2718 0.6542 -1.1623 +20329TIP3 OH216378 5.727 9.344 3.055 0.3722 0.2201 -0.4462 +20329TIP3 H116379 5.693 9.426 3.091 -2.4504 -1.2910 0.6519 +20329TIP3 H216380 5.808 9.369 3.011 2.1695 2.8997 3.7077 +20330TIP3 OH216381 7.172 4.685 23.327 -0.1676 -0.3854 -0.1099 +20330TIP3 H116382 7.160 4.606 23.380 -1.0196 -0.0132 0.2691 +20330TIP3 H216383 7.263 4.680 23.297 0.5015 -0.3533 1.7867 +20331TIP3 OH216384 3.508 4.613 22.282 -0.2547 0.0206 0.9243 +20331TIP3 H116385 3.547 4.698 22.264 1.3068 -0.8412 -0.0209 +20331TIP3 H216386 3.508 4.606 22.378 0.5832 0.6460 0.9745 +20332TIP3 OH216387 1.120 3.830 20.825 0.7323 0.2934 0.1186 +20332TIP3 H116388 1.035 3.874 20.818 1.1414 0.9453 -1.1209 +20332TIP3 H216389 1.178 3.883 20.770 1.8705 -0.3221 0.7000 +20333TIP3 OH216390 3.014 1.935 12.253 0.2172 -0.1763 -0.8079 +20333TIP3 H116391 3.078 1.892 12.196 3.5220 1.2206 1.5556 +20333TIP3 H216392 2.997 1.872 12.323 -0.5915 -0.2984 -1.0979 +20334TIP3 OH216393 7.673 0.776 7.924 0.1387 0.1111 0.0467 +20334TIP3 H116394 7.720 0.822 7.854 0.0427 -0.6563 -0.5443 +20334TIP3 H216395 7.589 0.751 7.884 0.0270 -0.2189 0.4786 +20335TIP3 OH216396 7.716 6.974 0.171 0.7359 0.0214 0.1874 +20335TIP3 H116397 7.648 6.974 0.103 0.6846 0.4131 0.2395 +20335TIP3 H216398 7.729 6.881 0.192 -1.4649 0.0209 1.8693 +20336TIP3 OH216399 4.463 5.231 0.956 0.7845 -0.2959 -0.0271 +20336TIP3 H116400 4.449 5.326 0.955 -0.1104 -0.4286 -0.4471 +20336TIP3 H216401 4.376 5.194 0.971 1.1470 -1.0514 0.2534 +20337TIP3 OH216402 8.173 5.015 23.140 0.1298 0.2490 -0.3752 +20337TIP3 H116403 8.145 5.018 23.049 -0.4005 -2.2961 -0.3832 +20337TIP3 H216404 8.258 5.058 23.141 -0.2127 1.0189 -1.9117 +20338TIP3 OH216405 4.236 8.639 2.746 0.3564 0.4981 0.4880 +20338TIP3 H116406 4.195 8.711 2.794 -0.5829 -0.7591 1.6775 +20338TIP3 H216407 4.162 8.594 2.704 0.6895 -0.7411 1.1725 +20339TIP3 OH216408 10.708 0.993 12.965 0.1262 0.3842 0.0419 +20339TIP3 H116409 10.752 1.076 12.984 1.4991 -0.7042 1.8616 +20339TIP3 H216410 10.766 0.948 12.903 0.7303 -0.3064 1.0871 +20340TIP3 OH216411 11.266 9.847 2.276 0.0433 -0.7053 0.0629 +20340TIP3 H116412 11.215 9.898 2.339 0.1365 -0.7376 0.1639 +20340TIP3 H216413 11.242 9.756 2.294 1.3544 -0.8414 1.1842 +20341TIP3 OH216414 9.448 7.541 3.175 0.2180 -0.1895 -0.2636 +20341TIP3 H116415 9.380 7.609 3.174 1.0908 0.6954 -0.9127 +20341TIP3 H216416 9.526 7.585 3.143 0.9152 -1.4009 -0.2727 +20342TIP3 OH216417 6.735 11.312 2.683 0.3159 -0.2467 -0.1440 +20342TIP3 H116418 6.758 11.395 2.725 -0.1103 -0.8726 1.3939 +20342TIP3 H216419 6.639 11.313 2.678 0.1631 -1.3872 1.5945 +20343TIP3 OH216420 1.232 4.510 0.554 -0.1736 0.6169 0.2067 +20343TIP3 H116421 1.232 4.544 0.644 -0.3045 1.6487 -0.1695 +20343TIP3 H216422 1.234 4.588 0.499 -3.4795 0.2088 -0.7470 +20344TIP3 OH216423 7.192 2.940 23.050 0.0240 0.1553 0.7751 +20344TIP3 H116424 7.121 3.002 23.059 -0.5446 -0.6355 2.0451 +20344TIP3 H216425 7.223 2.951 22.960 0.0710 2.3684 1.0156 +20345TIP3 OH216426 1.884 6.458 0.836 -0.5969 0.8229 -0.2043 +20345TIP3 H116427 1.899 6.400 0.761 -0.1390 0.8925 -0.1732 +20345TIP3 H216428 1.918 6.543 0.807 1.2828 0.4343 0.7202 +20346TIP3 OH216429 2.714 10.024 2.448 -0.2654 -0.4494 0.3486 +20346TIP3 H116430 2.721 9.965 2.373 -0.2528 0.5555 -0.4533 +20346TIP3 H216431 2.626 10.008 2.482 -1.1877 0.7490 -1.3229 +20347TIP3 OH216432 11.216 9.461 22.548 0.0332 0.2123 -0.0259 +20347TIP3 H116433 11.277 9.415 22.606 -0.0988 0.2158 0.1197 +20347TIP3 H216434 11.234 9.427 22.461 -0.1354 -0.1931 0.0956 +20348TIP3 OH216435 4.854 7.899 22.376 -0.0430 -0.0679 0.5348 +20348TIP3 H116436 4.858 7.993 22.394 1.2487 -0.1227 0.6006 +20348TIP3 H216437 4.845 7.858 22.462 1.7434 -0.1056 0.7352 +20349TIP3 OH216438 1.016 5.094 14.030 0.0323 0.0575 -0.3574 +20349TIP3 H116439 0.987 5.158 14.095 2.7183 -0.3311 1.4228 +20349TIP3 H216440 1.038 5.146 13.953 -0.8919 0.8469 -0.0999 +20350TIP3 OH216441 4.410 7.015 22.835 0.5375 -0.0129 -0.2543 +20350TIP3 H116442 4.451 7.052 22.757 0.4570 2.8863 0.9592 +20350TIP3 H216443 4.471 7.034 22.906 -0.6540 -0.0851 0.8218 +20351TIP3 OH216444 1.199 2.425 20.694 -0.0798 -0.5134 -0.5397 +20351TIP3 H116445 1.210 2.330 20.693 -1.1252 -0.6518 -0.4847 +20351TIP3 H216446 1.285 2.460 20.670 0.1088 -1.4829 -1.3258 +20352TIP3 OH216447 4.507 8.432 0.703 -0.3705 0.5439 -0.8139 +20352TIP3 H116448 4.449 8.396 0.769 1.5732 0.7646 1.1376 +20352TIP3 H216449 4.505 8.527 0.719 0.0081 0.6151 -1.1700 +20353TIP3 OH216450 4.583 6.713 2.595 0.0017 1.2967 0.1315 +20353TIP3 H116451 4.555 6.800 2.567 1.2952 1.8756 0.5727 +20353TIP3 H216452 4.660 6.694 2.541 -1.4150 -0.4812 -1.4332 +20354TIP3 OH216453 7.732 5.149 23.551 -0.5971 0.1903 0.4904 +20354TIP3 H116454 7.665 5.216 23.563 -1.1163 -0.0354 -0.9431 +20354TIP3 H216455 7.815 5.197 23.552 -0.9886 0.9738 -1.0878 +20355TIP3 OH216456 1.603 4.336 1.004 -0.1356 -0.3740 -0.3753 +20355TIP3 H116457 1.606 4.278 0.928 -1.2095 0.2306 -0.9042 +20355TIP3 H216458 1.518 4.319 1.044 -0.1166 0.2535 -0.0563 +20356TIP3 OH216459 2.154 10.269 3.452 0.9534 0.3512 0.1705 +20356TIP3 H116460 2.192 10.311 3.529 1.6667 -2.3304 1.4082 +20356TIP3 H216461 2.228 10.255 3.393 1.4274 -1.9829 1.1997 +20357TIP3 OH216462 7.914 10.306 1.240 0.6532 -0.2885 -0.2016 +20357TIP3 H116463 7.845 10.367 1.212 -1.0417 -0.3398 3.2963 +20357TIP3 H216464 7.996 10.352 1.223 -0.3992 1.2608 -1.3215 +20358TIP3 OH216465 7.241 7.277 0.763 -0.4000 0.1565 -0.2545 +20358TIP3 H116466 7.169 7.231 0.720 -1.6818 2.2783 -0.4979 +20358TIP3 H216467 7.319 7.252 0.713 -1.3267 -0.2521 -1.5369 +20359TIP3 OH216468 0.835 10.469 20.438 -0.0086 -0.2915 -0.4447 +20359TIP3 H116469 0.840 10.391 20.493 -2.5339 -0.9740 -1.0173 +20359TIP3 H216470 0.804 10.437 20.353 0.7013 1.1161 -1.2681 +20360TIP3 OH216471 9.422 1.278 3.592 -0.0926 -0.2520 -0.4468 +20360TIP3 H116472 9.486 1.294 3.661 0.8720 -2.3357 -0.7907 +20360TIP3 H216473 9.360 1.350 3.600 1.7262 1.3103 0.5409 +20361TIP3 OH216474 11.386 6.953 19.908 0.2606 -0.0299 -0.0252 +20361TIP3 H116475 11.326 7.028 19.910 1.2879 0.8445 -0.9007 +20361TIP3 H216476 11.413 6.946 19.817 1.1609 -0.6782 0.2762 +20362TIP3 OH216477 1.652 5.142 21.602 0.3597 -0.3787 0.4147 +20362TIP3 H116478 1.668 5.178 21.689 -2.3930 0.6535 0.5887 +20362TIP3 H216479 1.577 5.084 21.613 0.7930 -1.2984 -1.0648 +20363TIP3 OH216480 7.905 3.112 22.480 -0.4615 -0.5248 -0.8554 +20363TIP3 H116481 7.872 3.028 22.449 0.9221 -0.9426 -1.2729 +20363TIP3 H216482 7.988 3.092 22.522 -0.7783 0.4694 0.3212 +20364TIP3 OH216483 2.841 1.173 20.733 0.0176 -0.2648 -0.3441 +20364TIP3 H116484 2.911 1.236 20.751 -1.1939 1.6450 -1.8732 +20364TIP3 H216485 2.767 1.205 20.784 -0.1318 -1.5799 0.3128 +20365TIP3 OH216486 3.014 3.881 22.353 -0.2902 -0.3882 0.1545 +20365TIP3 H116487 2.952 3.826 22.307 -0.2706 -0.2758 -0.0078 +20365TIP3 H216488 2.986 3.971 22.334 1.2009 -0.2644 -1.7581 +20366TIP3 OH216489 9.865 11.128 22.320 -0.2958 -0.1997 0.1307 +20366TIP3 H116490 9.898 11.057 22.265 -0.4895 -1.1290 1.1641 +20366TIP3 H216491 9.822 11.188 22.259 -0.3854 -1.1214 -0.7454 +20367TIP3 OH216492 6.388 0.892 1.845 0.1653 -0.4295 0.0742 +20367TIP3 H116493 6.392 0.982 1.878 -1.1439 -0.6189 0.8205 +20367TIP3 H216494 6.379 0.902 1.750 1.6774 0.1694 -0.0341 +20368TIP3 OH216495 2.176 8.202 4.120 0.5670 1.2363 0.3335 +20368TIP3 H116496 2.166 8.270 4.188 1.5992 0.3470 1.4087 +20368TIP3 H216497 2.087 8.170 4.106 0.1102 2.5400 0.0716 +20369TIP3 OH216498 4.080 1.547 2.452 0.8323 -0.1582 0.2105 +20369TIP3 H116499 4.023 1.616 2.416 0.4305 -0.0079 1.1159 +20369TIP3 H216500 4.161 1.592 2.473 0.5569 0.0534 0.8376 +20370TIP3 OH216501 7.037 9.072 15.233 -0.2467 0.2016 0.1466 +20370TIP3 H116502 6.966 9.136 15.238 -0.3755 0.2777 -1.7842 +20370TIP3 H216503 6.993 8.989 15.211 -0.0562 -0.5610 2.3805 +20371TIP3 OH216504 2.134 0.315 22.831 0.5467 -0.1720 -0.2457 +20371TIP3 H116505 2.058 0.269 22.868 2.3306 -0.8969 2.9562 +20371TIP3 H216506 2.101 0.402 22.809 -0.8913 0.2705 3.0210 +20372TIP3 OH216507 11.201 3.294 21.105 -0.1810 0.3104 -0.0841 +20372TIP3 H116508 11.170 3.383 21.088 -0.6613 -0.0452 -1.1500 +20372TIP3 H216509 11.155 3.240 21.040 0.5153 -0.6381 0.1943 +20373TIP3 OH216510 11.632 4.589 22.228 -0.0927 0.5514 0.3953 +20373TIP3 H116511 11.677 4.568 22.310 -0.2528 -2.1584 -0.1264 +20373TIP3 H216512 11.693 4.561 22.159 -0.5688 1.4235 -0.3955 +20374TIP3 OH216513 7.070 5.194 19.593 0.3703 0.0576 0.5918 +20374TIP3 H116514 6.988 5.157 19.627 0.2192 -1.1643 -0.9551 +20374TIP3 H216515 7.107 5.123 19.539 1.4468 1.2792 -0.3278 +20375TIP3 OH216516 1.456 1.554 13.809 0.3442 -0.3651 0.0972 +20375TIP3 H116517 1.363 1.570 13.794 0.0219 -2.4442 -0.3836 +20375TIP3 H216518 1.500 1.629 13.770 -1.0516 -0.2833 -1.4172 +20376TIP3 OH216519 2.790 6.232 1.323 -0.2692 -0.4581 0.4582 +20376TIP3 H116520 2.841 6.192 1.393 0.4716 -1.7428 -0.7679 +20376TIP3 H216521 2.699 6.216 1.348 -0.0556 0.2944 1.7780 +20377TIP3 OH216522 6.315 9.834 7.515 0.6666 -0.5590 0.3512 +20377TIP3 H116523 6.330 9.773 7.587 0.9778 1.0246 1.6839 +20377TIP3 H216524 6.232 9.876 7.536 -0.1862 -1.3672 -1.2140 +20378TIP3 OH216525 6.061 10.129 0.098 0.0055 -0.2716 0.4581 +20378TIP3 H116526 6.083 10.173 0.179 0.7672 2.4041 -1.1008 +20378TIP3 H216527 5.966 10.141 0.089 0.2711 1.6763 -0.2106 +20379TIP3 OH216528 6.536 3.633 3.677 0.5391 0.3136 0.0294 +20379TIP3 H116529 6.607 3.628 3.741 -0.3191 -1.2202 0.9018 +20379TIP3 H216530 6.465 3.676 3.724 -0.1450 -0.9479 0.1741 +20380TIP3 OH216531 10.938 3.205 2.282 0.4601 0.5805 -0.2061 +20380TIP3 H116532 10.965 3.256 2.206 0.4219 1.1015 0.1246 +20380TIP3 H216533 11.004 3.224 2.349 1.4385 -1.1604 -0.6106 +20381TIP3 OH216534 9.629 2.904 11.354 -0.6123 -0.3184 0.2555 +20381TIP3 H116535 9.646 2.952 11.436 -1.8909 -0.9923 0.9440 +20381TIP3 H216536 9.708 2.851 11.341 0.1842 0.8124 0.2947 +20382TIP3 OH216537 2.785 7.963 21.258 -0.4567 -0.0761 0.0968 +20382TIP3 H116538 2.817 7.977 21.347 -0.5255 0.2033 0.0770 +20382TIP3 H216539 2.847 8.010 21.202 -1.1795 0.9003 0.0941 +20383TIP3 OH216540 1.389 2.584 3.412 -0.1942 0.6607 -0.4148 +20383TIP3 H116541 1.390 2.612 3.321 -0.5042 0.4934 -0.4696 +20383TIP3 H216542 1.380 2.489 3.408 -0.6983 0.6987 -0.2023 +20384TIP3 OH216543 5.981 0.894 1.759 0.4141 -0.8437 -0.2804 +20384TIP3 H116544 6.010 0.966 1.703 2.0169 -0.1782 1.3110 +20384TIP3 H216545 5.889 0.880 1.735 -1.1996 4.1316 1.7104 +20385TIP3 OH216546 4.777 7.438 2.976 -0.1292 -1.0236 -0.9560 +20385TIP3 H116547 4.694 7.453 2.930 -0.3372 1.2855 0.0286 +20385TIP3 H216548 4.836 7.506 2.942 0.6215 -1.1379 0.0728 +20386TIP3 OH216549 9.529 8.938 1.228 -0.5114 -0.1643 0.2111 +20386TIP3 H116550 9.460 8.957 1.292 -0.2815 0.9776 0.1378 +20386TIP3 H216551 9.606 8.917 1.282 -0.4465 0.3118 0.3025 +20387TIP3 OH216552 3.796 6.729 19.925 -0.1660 0.1314 0.4358 +20387TIP3 H116553 3.835 6.700 19.843 0.3337 1.5876 0.1359 +20387TIP3 H216554 3.866 6.718 19.990 0.0976 0.8344 0.2802 +20388TIP3 OH216555 7.062 0.705 0.366 0.8786 -0.0234 0.0228 +20388TIP3 H116556 7.097 0.617 0.376 -0.4304 -0.4372 1.3303 +20388TIP3 H216557 7.139 0.760 0.352 1.7558 -1.2887 -0.3596 +20389TIP3 OH216558 9.573 10.862 0.108 -0.1136 0.3371 0.1038 +20389TIP3 H116559 9.596 10.914 0.185 -1.8321 0.6098 0.4751 +20389TIP3 H216560 9.497 10.906 0.071 -0.6606 -1.0233 -0.4734 +20390TIP3 OH216561 5.259 3.151 22.195 -0.3264 0.3522 0.1703 +20390TIP3 H116562 5.338 3.125 22.148 0.3360 0.8647 0.9728 +20390TIP3 H216563 5.241 3.239 22.165 -0.4715 0.3130 0.1418 +20391TIP3 OH216564 9.072 1.227 1.248 0.3878 0.3747 0.1009 +20391TIP3 H116565 9.063 1.290 1.177 -0.6595 -1.4977 -1.5345 +20391TIP3 H216566 9.165 1.202 1.247 0.6432 1.2986 0.2616 +20392TIP3 OH216567 7.613 8.343 1.355 -0.0230 0.0472 0.1432 +20392TIP3 H116568 7.565 8.414 1.312 0.0239 0.1595 0.2750 +20392TIP3 H216569 7.646 8.382 1.436 2.4135 0.6963 -1.0855 +20393TIP3 OH216570 4.871 2.256 9.141 0.2102 -0.1095 -0.2266 +20393TIP3 H116571 4.890 2.167 9.112 1.2928 0.5128 -1.5630 +20393TIP3 H216572 4.824 2.245 9.223 0.2192 -1.9108 -0.4170 +20394TIP3 OH216573 10.053 4.999 22.978 -0.1495 -0.0734 -0.0206 +20394TIP3 H116574 10.079 5.090 22.995 -0.6269 0.1950 -0.6513 +20394TIP3 H216575 9.959 4.997 22.999 -0.5986 0.0967 -1.8413 +20395TIP3 OH216576 11.678 0.874 0.983 -0.5272 -0.0065 0.5416 +20395TIP3 H116577 11.748 0.830 1.030 0.4739 1.7616 0.7767 +20395TIP3 H216578 11.646 0.809 0.920 0.2559 -1.3387 1.4858 +20396TIP3 OH216579 4.544 8.154 1.156 -0.0177 0.4489 -0.1005 +20396TIP3 H116580 4.622 8.206 1.137 -0.4255 1.0701 -0.0882 +20396TIP3 H216581 4.577 8.080 1.208 0.7314 0.0600 -1.0889 +20397TIP3 OH216582 5.464 8.341 3.728 0.1604 -0.1647 -0.3970 +20397TIP3 H116583 5.542 8.287 3.743 0.4323 0.1591 -0.6318 +20397TIP3 H216584 5.481 8.385 3.645 1.2456 2.5137 1.1238 +20398TIP3 OH216585 4.949 3.879 3.577 -0.2012 0.4755 0.6359 +20398TIP3 H116586 4.995 3.960 3.554 -0.9120 0.2554 -1.8780 +20398TIP3 H216587 4.862 3.889 3.538 -0.7188 -0.9883 1.3563 +20399TIP3 OH216588 10.547 6.912 3.276 0.5501 0.3529 -0.0105 +20399TIP3 H116589 10.524 6.830 3.320 1.4105 0.4407 0.6313 +20399TIP3 H216590 10.466 6.963 3.275 0.5334 0.3969 1.5813 +20400TIP3 OH216591 7.771 5.212 21.702 0.5270 -0.4008 -0.7166 +20400TIP3 H116592 7.763 5.211 21.798 -1.2912 -0.4986 -0.8396 +20400TIP3 H216593 7.693 5.259 21.672 0.7584 -0.9176 -2.1870 +20401TIP3 OH216594 9.691 6.725 1.378 -0.5806 0.3184 -0.2490 +20401TIP3 H116595 9.670 6.661 1.309 -1.2631 -0.5485 0.7197 +20401TIP3 H216596 9.610 6.732 1.429 0.3497 -0.2848 1.3979 +20402TIP3 OH216597 0.691 9.667 2.172 0.2520 -0.4443 -0.2543 +20402TIP3 H116598 0.603 9.696 2.150 0.8015 0.4933 -1.3467 +20402TIP3 H216599 0.726 9.737 2.227 0.2502 -0.9188 0.3614 +20403TIP3 OH216600 11.716 8.743 3.083 -0.6092 -0.0224 -0.3553 +20403TIP3 H116601 11.686 8.653 3.069 0.4228 -0.0006 -3.3684 +20403TIP3 H216602 11.635 8.795 3.084 -1.1483 -0.8344 0.4698 +20404TIP3 OH216603 10.279 7.803 19.786 -0.1790 0.2094 -0.1520 +20404TIP3 H116604 10.283 7.708 19.793 1.2702 0.3194 1.1554 +20404TIP3 H216605 10.364 7.827 19.748 0.0037 1.0534 0.7624 +20405TIP3 OH216606 10.145 11.158 22.547 -0.2400 -0.4624 0.5437 +20405TIP3 H116607 10.106 11.244 22.565 0.6445 0.6562 -2.3797 +20405TIP3 H216608 10.196 11.170 22.467 0.3017 -3.6231 0.2662 +20406TIP3 OH216609 6.551 8.970 4.095 0.0375 -0.1184 -1.0365 +20406TIP3 H116610 6.478 8.969 4.033 -1.0924 0.0345 0.2649 +20406TIP3 H216611 6.619 9.021 4.050 -0.6785 -0.1757 -2.2268 +20407TIP3 OH216612 5.593 4.977 1.658 0.8685 0.9426 -0.1241 +20407TIP3 H116613 5.587 5.061 1.704 0.9767 1.4862 -1.0926 +20407TIP3 H216614 5.507 4.937 1.672 0.8430 1.1739 0.4111 +20408TIP3 OH216615 9.467 3.624 22.180 -0.1938 0.1255 -0.2194 +20408TIP3 H116616 9.374 3.608 22.197 -0.3360 0.8809 -0.2519 +20408TIP3 H216617 9.504 3.643 22.266 0.1007 -0.9509 -0.0953 +20409TIP3 OH216618 0.011 6.037 23.118 -0.5022 -0.0015 -0.4944 +20409TIP3 H116619 0.046 5.977 23.051 0.9993 0.5749 -0.2755 +20409TIP3 H216620 0.009 6.122 23.075 1.5878 0.6091 0.4592 +20410TIP3 OH216621 3.228 7.203 0.358 0.6404 -0.3418 -0.0622 +20410TIP3 H116622 3.166 7.250 0.414 -0.8808 -0.4477 -1.5809 +20410TIP3 H216623 3.182 7.123 0.333 0.7971 0.2331 -2.3594 +20411TIP3 OH216624 2.401 2.186 21.684 0.5221 0.0254 -0.8804 +20411TIP3 H116625 2.329 2.243 21.711 -0.4967 -0.7109 -1.9230 +20411TIP3 H216626 2.437 2.152 21.766 -0.3814 0.3407 -0.3384 +20412TIP3 OH216627 11.371 5.470 21.374 0.0747 -0.4751 0.3909 +20412TIP3 H116628 11.332 5.488 21.459 2.6173 2.6065 1.0684 +20412TIP3 H216629 11.321 5.524 21.313 0.5021 0.1037 0.5459 +20413TIP3 OH216630 9.697 9.095 23.029 -0.4439 0.1487 0.0510 +20413TIP3 H116631 9.606 9.093 23.061 -0.5270 0.3041 -0.1727 +20413TIP3 H216632 9.715 9.004 23.005 -0.5912 0.1417 -0.0414 +20414TIP3 OH216633 6.399 10.302 11.794 0.0892 -0.4056 0.3049 +20414TIP3 H116634 6.419 10.232 11.856 1.3635 0.4188 0.8659 +20414TIP3 H216635 6.326 10.268 11.742 -1.0271 -1.1179 2.2302 +20415TIP3 OH216636 5.878 4.787 20.907 0.5707 0.0015 -0.3613 +20415TIP3 H116637 5.877 4.854 20.975 0.2248 -0.6697 0.2978 +20415TIP3 H216638 5.971 4.766 20.896 0.6897 0.6341 -0.6330 +20416TIP3 OH216639 10.270 10.927 3.977 -0.3095 -0.4367 -0.4798 +20416TIP3 H116640 10.280 10.970 3.892 -2.1690 -1.1331 -1.0942 +20416TIP3 H216641 10.349 10.952 4.025 -0.5801 2.4168 -1.3155 +20417TIP3 OH216642 9.712 8.818 20.962 0.1629 0.1600 0.2759 +20417TIP3 H116643 9.659 8.841 21.039 0.7177 -0.7863 0.9575 +20417TIP3 H216644 9.723 8.724 20.968 1.2328 0.2342 -0.3129 +20418TIP3 OH216645 3.336 1.665 2.287 0.0137 0.1598 0.2607 +20418TIP3 H116646 3.316 1.579 2.250 2.1583 0.3399 -1.5034 +20418TIP3 H216647 3.418 1.652 2.334 1.5829 1.6221 -1.9057 +20419TIP3 OH216648 1.517 2.045 22.405 0.6642 -1.0331 -0.2897 +20419TIP3 H116649 1.517 2.133 22.441 -0.6186 -0.3954 -1.7558 +20419TIP3 H216650 1.478 1.990 22.473 0.6379 -0.3217 0.2743 +20420TIP3 OH216651 2.908 6.047 0.604 0.3974 0.4249 0.2941 +20420TIP3 H116652 2.914 6.075 0.512 1.7206 0.6248 0.4174 +20420TIP3 H216653 2.829 5.993 0.608 -0.0868 1.0202 -0.7975 +20421TIP3 OH216654 2.947 10.308 20.330 -0.1070 -0.1211 -0.1860 +20421TIP3 H116655 2.946 10.309 20.426 1.6579 0.5893 -0.1498 +20421TIP3 H216656 2.946 10.216 20.307 0.5634 -0.3213 0.5489 +20422TIP3 OH216657 2.502 11.616 22.310 -0.0638 0.1040 -0.2948 +20422TIP3 H116658 2.529 11.544 22.367 -0.4611 0.1299 -0.0678 +20422TIP3 H216659 2.581 11.639 22.261 -0.2507 -1.3999 -1.3847 +20423TIP3 OH216660 5.951 3.030 10.076 0.1124 0.6488 0.3729 +20423TIP3 H116661 6.017 3.044 10.008 -0.4399 -1.7989 -0.7657 +20423TIP3 H216662 5.867 3.049 10.033 -0.1687 0.0615 0.6437 +20424TIP3 OH216663 7.855 4.935 20.160 0.4848 0.4044 0.0875 +20424TIP3 H116664 7.921 4.875 20.125 0.5822 1.4557 -1.6479 +20424TIP3 H216665 7.905 4.998 20.212 0.3397 -1.1605 2.2784 +20425TIP3 OH216666 0.866 3.508 3.008 0.0271 -0.0388 -0.0440 +20425TIP3 H116667 0.889 3.541 2.922 -0.6729 0.9828 0.1391 +20425TIP3 H216668 0.816 3.429 2.991 1.4050 -0.8452 -0.5040 +20426TIP3 OH216669 7.209 9.953 2.315 0.0521 -0.0260 0.9348 +20426TIP3 H116670 7.225 10.047 2.318 -1.0016 0.3193 -1.5945 +20426TIP3 H216671 7.224 9.928 2.224 -0.3262 -2.1854 1.3910 +20427TIP3 OH216672 11.598 1.969 23.227 0.0421 0.2118 -0.0432 +20427TIP3 H116673 11.578 1.895 23.169 1.7391 -1.0283 0.8879 +20427TIP3 H216674 11.665 2.019 23.181 0.4289 -0.0295 0.2518 +20428TIP3 OH216675 2.878 6.503 2.846 -0.0430 0.4501 -0.1271 +20428TIP3 H116676 2.908 6.571 2.785 -0.7867 4.2356 3.2765 +20428TIP3 H216677 2.786 6.489 2.822 0.2459 0.3092 -1.1751 +20429TIP3 OH216678 9.140 8.205 8.262 0.6770 0.0947 0.3698 +20429TIP3 H116679 9.157 8.287 8.215 1.3883 0.7401 1.7031 +20429TIP3 H216680 9.048 8.187 8.247 0.3057 1.5932 0.7114 +20430TIP3 OH216681 0.821 0.202 20.374 0.1898 0.2421 0.1618 +20430TIP3 H116682 0.727 0.209 20.356 0.3677 -0.7690 -1.2889 +20430TIP3 H216683 0.861 0.273 20.324 0.4285 -0.9531 -1.4048 +20431TIP3 OH216684 8.594 2.234 22.163 0.3917 0.3992 0.4767 +20431TIP3 H116685 8.525 2.187 22.211 0.5973 -0.2182 0.1697 +20431TIP3 H216686 8.676 2.197 22.197 0.5493 0.4061 0.1040 +20432TIP3 OH216687 11.051 9.653 2.447 -0.2490 -0.0860 0.8270 +20432TIP3 H116688 11.144 9.655 2.472 -0.8338 -0.5389 3.3061 +20432TIP3 H216689 11.011 9.723 2.498 -1.4313 -0.4333 0.4144 +20433TIP3 OH216690 7.533 5.994 4.283 0.4940 -0.4259 0.0483 +20433TIP3 H116691 7.565 6.061 4.222 -1.3565 -0.2400 -0.7691 +20433TIP3 H216692 7.546 5.912 4.236 1.0539 -0.4806 0.2938 +20434TIP3 OH216693 2.717 4.852 21.879 -0.4563 0.4764 -0.0865 +20434TIP3 H116694 2.790 4.903 21.913 1.2863 -1.7645 -0.1999 +20434TIP3 H216695 2.704 4.885 21.790 1.0490 0.3251 -0.3861 +20435TIP3 OH216696 8.213 8.570 1.274 0.2605 0.0941 -0.2145 +20435TIP3 H116697 8.207 8.643 1.212 2.0382 1.8121 1.5033 +20435TIP3 H216698 8.301 8.535 1.262 0.5017 0.2104 1.0283 +20436TIP3 OH216699 2.799 1.745 13.852 -0.1137 -0.3110 0.1923 +20436TIP3 H116700 2.804 1.649 13.854 -1.3465 -0.3771 0.6951 +20436TIP3 H216701 2.721 1.766 13.903 -0.2591 0.9348 -0.5110 +20437TIP3 OH216702 4.662 7.165 3.276 0.6367 0.2844 -0.0284 +20437TIP3 H116703 4.591 7.229 3.287 0.0233 -0.0003 -2.0194 +20437TIP3 H216704 4.638 7.092 3.333 -0.5384 0.3223 -0.4480 +20438TIP3 OH216705 7.404 7.324 23.242 0.1910 -0.5739 -0.3954 +20438TIP3 H116706 7.343 7.393 23.217 0.9406 -0.7272 -2.8323 +20438TIP3 H216707 7.482 7.371 23.273 -0.9185 -0.3833 2.4491 +20439TIP3 OH216708 4.795 7.925 5.015 0.2842 -0.2889 -0.1085 +20439TIP3 H116709 4.735 7.998 5.035 -0.2925 -0.6150 -0.6324 +20439TIP3 H216710 4.746 7.847 5.038 0.4293 -0.5709 -0.7594 +20440TIP3 OH216711 2.420 8.443 3.520 -0.2133 -0.9318 0.0958 +20440TIP3 H116712 2.362 8.515 3.497 -0.2271 -0.7651 0.6479 +20440TIP3 H216713 2.497 8.456 3.466 0.1397 -0.0162 0.7974 +20441TIP3 OH216714 7.937 2.941 22.761 -0.4343 0.2139 -0.1248 +20441TIP3 H116715 8.006 2.969 22.701 -1.4315 -0.0885 -1.4636 +20441TIP3 H216716 7.878 3.017 22.767 0.4783 0.8543 1.8263 +20442TIP3 OH216717 4.551 5.274 2.309 0.0527 -0.5277 0.2049 +20442TIP3 H116718 4.509 5.358 2.326 -1.7817 -1.3660 0.0317 +20442TIP3 H216719 4.591 5.249 2.392 2.1403 1.2776 -0.1723 +20443TIP3 OH216720 10.787 0.518 8.613 -0.0647 -0.2138 -0.3603 +20443TIP3 H116721 10.855 0.477 8.667 -0.4505 -0.7194 -0.2518 +20443TIP3 H216722 10.720 0.545 8.675 -0.0374 0.1564 -0.4845 +20444TIP3 OH216723 6.829 8.342 14.347 -0.2515 0.0272 -0.1226 +20444TIP3 H116724 6.855 8.394 14.271 3.3736 -0.3425 0.6963 +20444TIP3 H216725 6.822 8.252 14.313 1.5598 -0.1719 -0.0767 +20445TIP3 OH216726 2.012 4.772 21.241 -0.4975 0.6743 0.3114 +20445TIP3 H116727 2.071 4.704 21.273 -0.0983 -0.5500 -2.6517 +20445TIP3 H216728 1.925 4.736 21.256 -0.3014 -0.3275 -0.7651 +20446TIP3 OH216729 7.727 4.365 22.536 0.4954 -1.0384 -0.5985 +20446TIP3 H116730 7.736 4.330 22.447 1.1817 -0.7126 -0.6663 +20446TIP3 H216731 7.641 4.335 22.566 0.1155 -0.8605 -1.4955 +20447TIP3 OH216732 10.598 7.769 2.134 0.2812 0.2833 -0.2071 +20447TIP3 H116733 10.560 7.805 2.054 -0.1285 -1.2448 -0.7424 +20447TIP3 H216734 10.675 7.720 2.104 -0.2408 -0.8476 0.2053 +20448TIP3 OH216735 4.369 2.363 21.718 -0.2833 1.2303 0.5843 +20448TIP3 H116736 4.398 2.275 21.742 1.1616 1.3459 -0.5992 +20448TIP3 H216737 4.283 2.372 21.760 -1.6073 -1.6453 -1.2030 +20449TIP3 OH216738 2.046 3.007 0.937 0.4684 0.1137 0.6050 +20449TIP3 H116739 1.993 3.085 0.921 0.2566 -0.2402 -0.5536 +20449TIP3 H216740 2.042 2.958 0.855 2.2356 -0.1446 0.6249 +20450TIP3 OH216741 9.599 4.022 2.039 0.3746 0.1052 -0.0376 +20450TIP3 H116742 9.573 3.931 2.055 1.2677 -0.2937 -0.7452 +20450TIP3 H216743 9.694 4.019 2.034 0.6156 1.4760 2.2182 +20451TIP3 OH216744 2.692 8.229 7.935 0.5349 -0.3655 -0.0242 +20451TIP3 H116745 2.688 8.215 7.841 2.1394 1.0626 -0.3487 +20451TIP3 H216746 2.608 8.269 7.957 1.2102 1.9757 -1.3920 +20452TIP3 OH216747 10.373 0.939 20.933 -0.0868 -0.2694 0.5803 +20452TIP3 H116748 10.291 0.986 20.922 -0.5641 -1.1906 0.1339 +20452TIP3 H216749 10.429 1.000 20.982 0.3109 1.9271 -2.3609 +20453TIP3 OH216750 11.049 4.393 10.328 0.3866 0.1475 0.1186 +20453TIP3 H116751 11.135 4.353 10.340 -0.5851 -2.4369 -0.7485 +20453TIP3 H216752 10.988 4.319 10.327 -1.9416 1.9045 1.2141 +20454TIP3 OH216753 2.742 5.419 1.418 0.0542 -0.0306 0.5284 +20454TIP3 H116754 2.795 5.498 1.426 -0.6423 0.3343 1.8716 +20454TIP3 H216755 2.681 5.438 1.347 0.5217 0.2657 0.2076 +20455TIP3 OH216756 4.035 1.456 22.813 -0.2700 -0.1203 0.6212 +20455TIP3 H116757 4.017 1.550 22.807 -0.0434 -0.1842 -2.3348 +20455TIP3 H216758 3.951 1.415 22.793 -0.3067 -0.5847 1.6661 +20456TIP3 OH216759 3.707 6.035 23.221 0.0837 -0.3878 0.3107 +20456TIP3 H116760 3.654 5.972 23.269 -0.2917 -0.1162 0.2608 +20456TIP3 H216761 3.738 6.096 23.288 -0.6942 0.1699 0.1699 +20457TIP3 OH216762 1.706 10.998 22.205 0.4069 -0.3303 -0.5766 +20457TIP3 H116763 1.782 11.056 22.203 0.7735 -0.7398 0.6234 +20457TIP3 H216764 1.744 10.910 22.206 -0.0124 -0.5308 1.3042 +20458TIP3 OH216765 1.868 6.206 1.004 0.4340 -0.0673 -0.3525 +20458TIP3 H116766 1.814 6.277 0.970 1.6301 0.9310 -0.2008 +20458TIP3 H216767 1.871 6.143 0.932 0.8006 0.8316 -1.1402 +20459TIP3 OH216768 4.054 11.225 7.614 0.3957 0.2752 -0.3459 +20459TIP3 H116769 4.137 11.272 7.605 0.0610 0.7957 -0.7289 +20459TIP3 H216770 4.080 11.132 7.615 1.0976 0.4644 0.9376 +20460TIP3 OH216771 1.388 8.190 2.264 -0.1985 -0.5183 0.3633 +20460TIP3 H116772 1.348 8.108 2.233 0.8631 -1.1277 0.5591 +20460TIP3 H216773 1.434 8.165 2.344 1.0713 0.0145 -0.1678 +20461TIP3 OH216774 2.999 8.349 20.898 -0.1569 -0.1786 0.1209 +20461TIP3 H116775 3.081 8.398 20.910 -0.2501 0.4622 -1.6045 +20461TIP3 H216776 3.009 8.272 20.954 0.8505 0.7813 1.3497 +20462TIP3 OH216777 6.111 7.201 21.539 -0.1179 0.6233 -0.5620 +20462TIP3 H116778 6.173 7.129 21.527 -1.6577 -0.9583 0.4738 +20462TIP3 H216779 6.058 7.200 21.458 -1.8688 -1.2712 0.5001 +20463TIP3 OH216780 10.894 7.765 4.409 -1.1133 -0.1661 0.2781 +20463TIP3 H116781 10.979 7.732 4.438 -2.1249 -1.7090 1.6102 +20463TIP3 H216782 10.890 7.742 4.316 0.3072 0.8458 -0.0786 +20464TIP3 OH216783 5.716 0.370 21.225 0.3049 0.0438 -0.0298 +20464TIP3 H116784 5.713 0.330 21.312 1.6282 0.6826 0.3335 +20464TIP3 H216785 5.764 0.307 21.171 -0.4423 -0.3136 -0.2967 +20465TIP3 OH216786 2.303 5.090 20.627 0.0437 -0.0369 0.2629 +20465TIP3 H116787 2.397 5.082 20.612 0.0295 0.6547 -0.2961 +20465TIP3 H216788 2.264 5.015 20.582 0.1393 1.1261 -1.9405 +20466TIP3 OH216789 5.300 6.260 3.054 0.0176 -0.2300 0.3660 +20466TIP3 H116790 5.233 6.227 3.112 0.5802 -1.8637 0.1451 +20466TIP3 H216791 5.331 6.183 3.007 0.3487 0.8630 -1.3009 +20467TIP3 OH216792 6.387 2.059 10.301 -0.1601 -0.3797 0.7103 +20467TIP3 H116793 6.440 2.119 10.248 -0.1676 -0.8415 0.1781 +20467TIP3 H216794 6.451 2.009 10.351 -0.1841 1.6707 2.9810 +20468TIP3 OH216795 11.256 11.688 3.836 0.0349 -0.3178 -0.0370 +20468TIP3 H116796 11.192 11.618 3.827 -0.1255 -0.0306 -1.2334 +20468TIP3 H216797 11.341 11.644 3.838 -0.1642 -0.6859 1.3728 +20469TIP3 OH216798 8.556 5.554 23.577 -0.0456 -0.0268 -0.4302 +20469TIP3 H116799 8.540 5.606 23.499 0.7902 0.9459 0.0358 +20469TIP3 H216800 8.567 5.465 23.544 -0.6470 0.2055 -1.3139 +20470TIP3 OH216801 4.055 10.887 23.439 -0.2313 0.0434 -0.5739 +20470TIP3 H116802 4.069 10.964 23.384 0.0905 0.0468 -0.4940 +20470TIP3 H216803 4.133 10.833 23.424 -1.2017 -1.0628 -1.9029 +20471TIP3 OH216804 0.066 5.506 9.379 -0.3985 0.7325 0.4373 +20471TIP3 H116805 0.009 5.449 9.329 0.5627 0.6271 -0.5894 +20471TIP3 H216806 0.098 5.451 9.451 -0.1599 0.2228 -0.0460 +20472TIP3 OH216807 6.491 0.700 2.017 -0.0400 -0.2804 -0.3204 +20472TIP3 H116808 6.474 0.738 2.103 1.3236 -1.2119 0.3983 +20472TIP3 H216809 6.453 0.763 1.955 -0.8137 0.5379 0.9350 +20473TIP3 OH216810 4.863 3.419 0.221 0.1970 -0.8995 0.0991 +20473TIP3 H116811 4.855 3.469 0.140 -0.2197 -4.0009 -1.9609 +20473TIP3 H216812 4.812 3.469 0.285 -1.2527 0.6259 -2.0978 +20474TIP3 OH216813 10.014 0.833 1.332 0.0479 0.1557 -0.0881 +20474TIP3 H116814 9.940 0.774 1.316 0.5546 0.1638 -3.0691 +20474TIP3 H216815 10.046 0.856 1.245 2.3758 1.7070 1.0535 +20475TIP3 OH216816 4.432 7.507 14.875 0.2643 -0.4119 0.5067 +20475TIP3 H116817 4.443 7.415 14.898 -1.1423 -0.6897 0.1357 +20475TIP3 H216818 4.341 7.527 14.895 0.0757 0.4207 -1.0017 +20476TIP3 OH216819 2.245 8.000 1.460 -0.1651 0.0296 0.4978 +20476TIP3 H116820 2.281 7.994 1.371 -2.0557 -1.9680 -0.2388 +20476TIP3 H216821 2.171 8.061 1.451 -0.3890 -0.2138 0.6816 +20477TIP3 OH216822 1.435 0.564 4.292 -0.1734 0.0071 0.3859 +20477TIP3 H116823 1.425 0.659 4.290 0.1375 0.0272 -0.5671 +20477TIP3 H216824 1.363 0.531 4.237 0.8079 -0.2014 -0.8120 +20478TIP3 OH216825 8.603 0.282 19.561 -0.4023 0.4463 0.0831 +20478TIP3 H116826 8.622 0.210 19.500 1.7644 2.2363 -1.4876 +20478TIP3 H216827 8.621 0.245 19.647 1.6039 -0.6716 -0.7528 +20479TIP3 OH216828 0.923 10.189 23.065 0.3282 -0.0993 0.0281 +20479TIP3 H116829 0.907 10.274 23.106 1.0974 -0.5712 1.3646 +20479TIP3 H216830 0.836 10.158 23.041 -0.0081 0.8546 -0.0510 +20480TIP3 OH216831 2.173 8.302 14.215 0.0666 0.7706 -0.0810 +20480TIP3 H116832 2.213 8.233 14.162 0.3574 0.7195 0.2040 +20480TIP3 H216833 2.083 8.307 14.183 -1.1133 -2.2473 2.2197 +20481TIP3 OH216834 9.290 11.633 22.290 -1.2715 -0.5864 -0.3892 +20481TIP3 H116835 9.358 11.601 22.350 -0.9128 0.1907 -0.3783 +20481TIP3 H216836 9.227 11.561 22.286 0.1215 -1.8119 -1.3208 +20482TIP3 OH216837 7.558 8.946 21.736 -0.4627 -0.5169 -0.0802 +20482TIP3 H116838 7.532 8.976 21.649 1.6585 -0.3489 -0.7154 +20482TIP3 H216839 7.654 8.944 21.733 -0.2073 1.2546 2.8286 +20483TIP3 OH216840 9.980 6.280 22.688 -0.5360 -0.4772 -0.3661 +20483TIP3 H116841 9.983 6.373 22.667 -0.3960 -0.3709 0.1144 +20483TIP3 H216842 9.914 6.272 22.756 -1.2374 -0.8713 -1.0791 +20484TIP3 OH216843 1.303 10.433 21.556 -0.0415 -0.7798 0.1467 +20484TIP3 H116844 1.307 10.338 21.548 1.2618 -0.7559 0.3292 +20484TIP3 H216845 1.247 10.461 21.484 1.1886 -1.5479 -1.1505 +20485TIP3 OH216846 4.762 7.071 12.633 -0.3023 -0.3914 -0.2763 +20485TIP3 H116847 4.689 7.083 12.693 -0.0947 -2.7089 0.5564 +20485TIP3 H216848 4.729 7.103 12.549 -1.1908 1.3259 0.6689 +20486TIP3 OH216849 5.276 4.518 0.015 -0.4153 -0.5043 -0.1700 +20486TIP3 H116850 5.281 4.613 0.003 1.4792 -0.6172 -0.6293 +20486TIP3 H216851 5.300 4.504 0.106 -2.2776 -0.4866 0.3739 +20487TIP3 OH216852 7.797 8.718 12.697 -0.4814 -0.2575 -0.3664 +20487TIP3 H116853 7.835 8.785 12.640 0.0704 -0.1430 0.1294 +20487TIP3 H216854 7.771 8.766 12.776 0.0222 -0.6445 0.0359 +20488TIP3 OH216855 2.607 8.684 3.528 -0.2394 -0.0402 0.0607 +20488TIP3 H116856 2.658 8.630 3.468 -1.3040 -1.4144 0.3500 +20488TIP3 H216857 2.652 8.677 3.612 -2.2227 -3.5228 1.0518 +20489TIP3 OH216858 1.300 7.117 22.083 -0.2626 0.3101 0.3088 +20489TIP3 H116859 1.262 7.093 22.167 -0.0517 0.3874 0.4290 +20489TIP3 H216860 1.226 7.124 22.024 -0.2803 -1.3825 0.0819 +20490TIP3 OH216861 7.729 2.104 1.786 0.1233 -0.1999 0.0875 +20490TIP3 H116862 7.701 2.157 1.861 -0.8796 0.3101 -0.6156 +20490TIP3 H216863 7.783 2.162 1.734 -4.3735 1.8611 -2.9611 +20491TIP3 OH216864 11.383 5.431 14.195 -0.0957 0.3260 0.4633 +20491TIP3 H116865 11.403 5.473 14.112 1.4839 0.2828 0.7949 +20491TIP3 H216866 11.337 5.351 14.171 -0.8386 0.9612 -0.2898 +20492TIP3 OH216867 8.946 9.756 12.514 -0.7344 -0.8216 -0.4303 +20492TIP3 H116868 8.892 9.810 12.571 0.7470 -0.0568 0.3289 +20492TIP3 H216869 9.004 9.818 12.470 2.7455 -1.7402 2.2880 +20493TIP3 OH216870 4.262 6.346 20.539 -0.0739 -0.1040 -0.9683 +20493TIP3 H116871 4.260 6.252 20.520 -3.1162 -0.2302 -0.5368 +20493TIP3 H216872 4.285 6.387 20.456 -0.5174 -1.1592 -1.6365 +20494TIP3 OH216873 6.236 10.203 3.597 0.6702 0.6220 0.0113 +20494TIP3 H116874 6.307 10.169 3.543 1.4084 0.8210 0.8472 +20494TIP3 H216875 6.271 10.205 3.686 -0.2976 0.9462 0.4020 +20495TIP3 OH216876 2.152 7.518 10.422 -0.3846 -0.9290 0.5919 +20495TIP3 H116877 2.146 7.433 10.465 1.6328 -0.5485 1.7888 +20495TIP3 H216878 2.196 7.574 10.486 2.7413 -0.3010 -1.8418 +20496TIP3 OH216879 10.973 4.763 22.873 -0.0932 0.0421 -0.1319 +20496TIP3 H116880 10.933 4.789 22.790 1.2649 1.4574 -0.3974 +20496TIP3 H216881 11.041 4.700 22.849 0.1971 0.3339 -0.0808 +20497TIP3 OH216882 5.849 8.384 21.602 -0.2388 0.0692 0.3468 +20497TIP3 H116883 5.915 8.452 21.606 0.5265 -0.4115 -2.2475 +20497TIP3 H216884 5.766 8.431 21.598 0.2410 0.8820 -0.7552 +20498TIP3 OH216885 4.043 4.742 0.847 0.1935 -0.3714 0.0201 +20498TIP3 H116886 4.067 4.687 0.922 -0.5991 -0.2404 0.3774 +20498TIP3 H216887 4.048 4.832 0.881 3.0250 -0.0414 -0.9708 +20499TIP3 OH216888 3.325 1.487 23.118 0.5275 -0.5800 0.1087 +20499TIP3 H116889 3.393 1.540 23.076 -1.2626 2.1562 0.3805 +20499TIP3 H216890 3.364 1.457 23.199 2.2522 -1.3848 -0.9711 +20500TIP3 OH216891 5.222 4.605 12.082 0.4495 -0.2713 -0.0295 +20500TIP3 H116892 5.183 4.692 12.073 -0.6206 -0.7392 -0.0993 +20500TIP3 H216893 5.243 4.598 12.175 1.4835 0.4267 -0.1831 +20501TIP3 OH216894 3.272 11.568 2.895 0.1591 -0.2633 0.6114 +20501TIP3 H116895 3.305 11.489 2.936 2.3349 0.3908 0.2286 +20501TIP3 H216896 3.221 11.537 2.820 1.1545 -1.2951 0.3424 +20502TIP3 OH216897 0.097 2.035 2.051 -0.9578 -0.0747 0.2759 +20502TIP3 H116898 0.003 2.036 2.069 -1.0239 2.2671 0.0885 +20502TIP3 H216899 0.113 2.113 1.998 0.7857 -1.5804 -1.5822 +20503TIP3 OH216900 9.986 8.876 22.351 0.5387 0.1712 0.0786 +20503TIP3 H116901 9.919 8.893 22.417 1.5399 1.4095 0.8111 +20503TIP3 H216902 10.066 8.914 22.386 1.4538 -0.5028 -1.1696 +20504TIP3 OH216903 4.053 2.812 9.799 -0.1180 0.1682 0.4265 +20504TIP3 H116904 3.962 2.786 9.795 0.3203 -1.7742 1.6261 +20504TIP3 H216905 4.101 2.731 9.819 1.6323 1.4552 1.8461 +20505TIP3 OH216906 6.962 1.121 21.327 -0.1947 0.2476 0.0507 +20505TIP3 H116907 6.870 1.132 21.351 0.0287 1.6835 0.3441 +20505TIP3 H216908 6.978 1.027 21.333 -1.6917 -0.0333 -0.1924 +20506TIP3 OH216909 4.358 7.577 2.247 0.3042 0.1496 -0.7278 +20506TIP3 H116910 4.296 7.583 2.174 -1.2742 1.2906 0.6312 +20506TIP3 H216911 4.417 7.505 2.223 -2.0845 -1.6314 -1.7099 +20507TIP3 OH216912 1.847 7.195 0.090 -0.6631 0.2687 -0.5270 +20507TIP3 H116913 1.893 7.131 0.144 0.6297 -0.8991 -2.8704 +20507TIP3 H216914 1.785 7.237 0.150 0.8882 -0.7040 1.8971 +20508TIP3 OH216915 8.594 5.148 0.541 0.4653 -0.3786 -0.1674 +20508TIP3 H116916 8.544 5.224 0.513 -0.3333 -1.4900 -1.9251 +20508TIP3 H216917 8.618 5.167 0.632 0.1772 1.8761 -0.5102 +20509TIP3 OH216918 11.621 10.768 0.125 -0.0959 1.0549 0.2241 +20509TIP3 H116919 11.658 10.727 0.047 -0.5198 -0.9617 1.0007 +20509TIP3 H216920 11.691 10.764 0.190 -0.6225 0.0602 0.7672 +20510TIP3 OH216921 0.700 11.607 9.285 0.2418 -0.3898 -0.2350 +20510TIP3 H116922 0.771 11.659 9.246 -0.9554 0.8175 -0.9082 +20510TIP3 H216923 0.701 11.630 9.377 -1.1504 2.0442 -0.7348 +20511TIP3 OH216924 0.952 7.052 2.079 0.3222 0.4317 -0.0752 +20511TIP3 H116925 0.919 7.066 2.168 0.9166 -0.1618 0.2456 +20511TIP3 H216926 1.033 7.002 2.091 0.9279 1.2049 -0.8997 +20512TIP3 OH216927 11.404 2.467 7.573 -0.5913 -0.6026 0.0571 +20512TIP3 H116928 11.350 2.391 7.592 0.2229 -1.4461 -0.9234 +20512TIP3 H216929 11.458 2.441 7.499 0.4041 0.5835 0.3286 +20513TIP3 OH216930 3.773 10.386 20.503 -0.0246 0.1302 -0.2024 +20513TIP3 H116931 3.793 10.338 20.423 -3.9505 0.5274 -1.6569 +20513TIP3 H216932 3.764 10.318 20.571 0.3764 -0.5475 -0.8185 +20514TIP3 OH216933 6.752 9.096 12.679 0.7754 -0.4508 -0.4012 +20514TIP3 H116934 6.729 9.005 12.660 0.8345 -0.6327 0.3493 +20514TIP3 H216935 6.712 9.113 12.764 1.1533 0.0792 -0.3240 +20515TIP3 OH216936 4.645 1.358 21.157 0.3063 -0.0476 0.1208 +20515TIP3 H116937 4.562 1.369 21.204 -0.4043 -2.7928 -0.3195 +20515TIP3 H216938 4.620 1.341 21.066 1.4736 1.1410 -0.4529 +20516TIP3 OH216939 10.777 10.047 0.190 -0.2171 0.0553 0.6531 +20516TIP3 H116940 10.861 10.078 0.157 -0.1201 -0.2073 0.6514 +20516TIP3 H216941 10.722 10.125 0.191 -0.5432 -0.0952 -1.1218 +20517TIP3 OH216942 0.112 1.122 3.534 0.5062 -0.0802 0.0174 +20517TIP3 H116943 0.133 1.033 3.562 1.7726 -0.1341 -1.0229 +20517TIP3 H216944 0.095 1.169 3.616 1.9177 -0.7584 0.7314 +20518TIP3 OH216945 1.946 3.375 9.147 0.3070 -0.0111 0.8958 +20518TIP3 H116946 1.981 3.306 9.203 1.8792 -0.3732 -0.4475 +20518TIP3 H216947 1.939 3.334 9.060 -0.4613 0.9951 0.4651 +20519TIP3 OH216948 7.941 10.501 0.778 0.7741 -0.0358 -0.0654 +20519TIP3 H116949 7.986 10.423 0.809 1.6931 0.3185 -0.4937 +20519TIP3 H216950 7.919 10.549 0.859 1.0870 -0.2528 0.1495 +20520TIP3 OH216951 8.286 1.919 10.252 0.3375 0.0021 0.2738 +20520TIP3 H116952 8.305 1.892 10.341 -2.0364 1.6421 1.3806 +20520TIP3 H216953 8.199 1.882 10.233 0.3220 0.5815 -0.9262 +20521TIP3 OH216954 10.683 3.502 2.518 -0.5698 0.1898 -0.0404 +20521TIP3 H116955 10.641 3.442 2.580 -2.0345 0.0326 -1.1356 +20521TIP3 H216956 10.774 3.473 2.515 -0.5696 -0.0998 1.6451 +20522TIP3 OH216957 2.092 3.467 8.360 0.5971 0.1193 -0.1604 +20522TIP3 H116958 2.095 3.448 8.454 1.5450 -1.2270 -0.4362 +20522TIP3 H216959 2.179 3.501 8.340 0.8905 -0.9433 -0.7933 +20523TIP3 OH216960 0.305 1.598 19.188 -0.1107 -0.0663 0.0095 +20523TIP3 H116961 0.233 1.632 19.136 -1.1519 -0.8089 0.9171 +20523TIP3 H216962 0.308 1.656 19.265 0.1900 -0.1045 0.0299 +20524TIP3 OH216963 5.691 3.631 21.364 -0.3594 -0.2051 -0.1212 +20524TIP3 H116964 5.643 3.706 21.397 1.5887 2.9819 -3.7004 +20524TIP3 H216965 5.625 3.576 21.322 -1.4867 1.8291 -1.1759 +20525TIP3 OH216966 0.616 2.253 22.171 -0.1499 0.6271 0.3794 +20525TIP3 H116967 0.583 2.183 22.228 1.1079 -0.0440 0.3123 +20525TIP3 H216968 0.565 2.244 22.091 0.5527 -0.7447 0.0696 +20526TIP3 OH216969 1.994 0.323 23.152 0.4540 0.5455 0.0201 +20526TIP3 H116970 1.999 0.265 23.228 1.1837 0.6176 0.0331 +20526TIP3 H216971 1.957 0.268 23.083 -0.1437 0.4582 0.3948 +20527TIP3 OH216972 11.061 5.238 21.185 -0.5545 0.1753 -0.0931 +20527TIP3 H116973 11.128 5.201 21.127 -0.1310 2.0190 -0.8534 +20527TIP3 H216974 10.987 5.256 21.128 -1.3383 -0.8434 0.5517 +20528TIP3 OH216975 5.625 6.351 0.766 0.3123 -0.3566 0.2019 +20528TIP3 H116976 5.583 6.355 0.680 0.3177 0.8836 0.2421 +20528TIP3 H216977 5.697 6.288 0.755 0.6131 0.1460 -0.8438 +20529TIP3 OH216978 0.163 9.938 21.361 0.1795 -0.0958 -0.1497 +20529TIP3 H116979 0.089 9.942 21.301 -0.0150 -1.3562 -0.0354 +20529TIP3 H216980 0.240 9.943 21.304 0.0200 1.3764 -0.2548 +20530TIP3 OH216981 6.379 1.950 23.294 -0.5877 0.0263 -0.2573 +20530TIP3 H116982 6.464 1.958 23.252 -0.2524 1.5922 0.6460 +20530TIP3 H216983 6.379 2.016 23.363 -2.4892 0.0017 -0.1548 +20531TIP3 OH216984 3.707 0.673 1.421 1.0987 -0.3158 0.3510 +20531TIP3 H116985 3.762 0.596 1.415 1.1585 -0.2541 0.1007 +20531TIP3 H216986 3.743 0.723 1.495 1.3731 -0.2778 0.1921 +20532TIP3 OH216987 5.410 6.007 20.415 0.1722 -0.3923 -0.5917 +20532TIP3 H116988 5.381 6.010 20.324 -1.0554 0.3599 -0.2065 +20532TIP3 H216989 5.439 6.097 20.433 0.1794 -0.4760 -0.1867 +20533TIP3 OH216990 0.919 10.322 23.397 0.0960 -0.2280 -0.4114 +20533TIP3 H116991 0.838 10.369 23.383 0.9689 0.7468 -2.7659 +20533TIP3 H216992 0.988 10.387 23.385 1.2687 -1.4500 -0.6722 +20534TIP3 OH216993 11.520 10.423 2.277 -0.2990 -0.2351 0.6079 +20534TIP3 H116994 11.499 10.409 2.369 0.4474 -0.5709 0.7382 +20534TIP3 H216995 11.485 10.510 2.257 -0.9332 -0.3820 1.0552 +20535TIP3 OH216996 2.036 6.438 19.774 0.1418 -0.6378 0.7047 +20535TIP3 H116997 2.063 6.501 19.840 0.8781 -0.3947 0.1912 +20535TIP3 H216998 1.942 6.454 19.762 0.4628 0.9120 0.0240 +20536TIP3 OH216999 3.458 8.291 9.198 -0.7219 0.4928 0.2775 +20536TIP3 H117000 3.447 8.385 9.214 0.7301 0.9502 -1.1904 +20536TIP3 H217001 3.481 8.284 9.106 0.0474 -1.2467 0.5511 +20537TIP3 OH217002 4.890 11.568 11.084 0.1352 0.3681 -0.0015 +20537TIP3 H117003 4.812 11.591 11.136 0.0510 -0.1944 0.1289 +20537TIP3 H217004 4.964 11.585 11.142 0.1672 1.5795 -0.3656 +20538TIP3 OH217005 10.328 0.908 0.703 0.1725 0.3231 0.7353 +20538TIP3 H117006 10.316 0.974 0.635 -0.6966 0.3688 0.9138 +20538TIP3 H217007 10.270 0.836 0.677 -0.6140 0.5740 1.7016 +20539TIP3 OH217008 9.254 1.417 1.879 -0.1144 -0.0843 -0.4487 +20539TIP3 H117009 9.173 1.457 1.847 0.4459 0.8531 -0.7308 +20539TIP3 H217010 9.259 1.333 1.834 -1.0233 -0.2471 -0.2778 +20540TIP3 OH217011 7.908 8.222 1.272 -0.3788 0.2986 -0.2123 +20540TIP3 H117012 7.849 8.297 1.274 -0.3572 0.2996 0.7290 +20540TIP3 H217013 7.899 8.186 1.183 -0.1976 1.5552 -0.7599 +20541TIP3 OH217014 9.692 5.004 1.483 0.1986 0.3980 0.4340 +20541TIP3 H117015 9.624 4.953 1.525 1.5494 -0.2667 1.9390 +20541TIP3 H217016 9.721 4.951 1.409 0.1714 -0.0505 0.7452 +20542TIP3 OH217017 8.409 0.543 1.718 -0.3576 0.2287 0.3734 +20542TIP3 H117018 8.348 0.470 1.730 1.1882 -1.4003 -1.0032 +20542TIP3 H217019 8.406 0.560 1.624 0.9829 0.3809 0.3471 +20543TIP3 OH217020 4.332 4.152 19.922 -0.4973 -0.0128 -0.7865 +20543TIP3 H117021 4.335 4.063 19.888 1.0798 -0.4174 0.2801 +20543TIP3 H217022 4.312 4.207 19.845 0.8257 -1.0739 -1.9509 +20544TIP3 OH217023 11.213 0.219 2.712 0.0021 0.4534 0.5388 +20544TIP3 H117024 11.241 0.160 2.642 -0.2879 -1.6033 2.0497 +20544TIP3 H217025 11.120 0.199 2.724 0.2716 0.0056 2.1390 +20545TIP3 OH217026 5.723 0.253 2.570 0.3291 0.0807 -0.3821 +20545TIP3 H117027 5.773 0.270 2.491 0.3561 0.7244 -0.2334 +20545TIP3 H217028 5.724 0.335 2.618 -0.3754 -0.0615 -0.0952 +20546TIP3 OH217029 8.408 7.745 3.531 -0.0217 -0.0847 0.9236 +20546TIP3 H117030 8.391 7.827 3.578 -0.5580 -0.1201 0.7929 +20546TIP3 H217031 8.480 7.766 3.472 0.3790 0.0741 1.4642 +20547TIP3 OH217032 1.144 0.622 8.025 0.8302 -0.1647 0.1843 +20547TIP3 H117033 1.175 0.560 8.090 0.3662 -3.6656 -2.6136 +20547TIP3 H217034 1.060 0.586 7.996 0.1584 2.2248 -1.1350 +20548TIP3 OH217035 8.895 2.894 14.752 0.0140 0.1399 -0.1011 +20548TIP3 H117036 8.982 2.878 14.716 -0.4454 0.7385 -1.5427 +20548TIP3 H217037 8.912 2.930 14.840 1.1630 -1.1843 0.2552 +20549TIP3 OH217038 5.126 0.483 2.675 -0.1900 -0.3331 0.2429 +20549TIP3 H117039 5.196 0.546 2.656 -2.1827 2.2556 0.8753 +20549TIP3 H217040 5.139 0.460 2.767 -0.0389 -0.0716 0.2885 +20550TIP3 OH217041 0.265 9.574 4.015 -0.5491 0.2428 -0.0122 +20550TIP3 H117042 0.215 9.499 4.049 -1.3638 0.6823 -0.1998 +20550TIP3 H217043 0.230 9.588 3.927 1.2106 -0.5892 -0.8889 +20551TIP3 OH217044 2.761 8.127 19.701 -0.9141 -0.3532 -0.2008 +20551TIP3 H117045 2.681 8.081 19.677 0.2470 -2.5761 -0.1123 +20551TIP3 H217046 2.823 8.105 19.631 -0.1115 0.5653 0.2024 +20552TIP3 OH217047 7.517 1.672 22.788 0.2897 0.1753 -0.0404 +20552TIP3 H117048 7.493 1.727 22.863 3.8952 1.7360 0.1707 +20552TIP3 H217049 7.534 1.586 22.826 -0.7471 0.1587 0.4193 +20553TIP3 OH217050 7.295 3.541 12.489 0.1113 -0.0813 -0.2096 +20553TIP3 H117051 7.220 3.482 12.484 -0.1780 0.1795 0.8697 +20553TIP3 H217052 7.328 3.546 12.399 -1.3664 0.0567 -0.7612 +20554TIP3 OH217053 7.094 2.159 0.068 0.2022 0.0855 -0.6611 +20554TIP3 H117054 7.142 2.124 -0.007 0.1326 0.9294 -1.1171 +20554TIP3 H217055 7.009 2.114 0.066 1.5036 -2.7216 1.1731 +20555TIP3 OH217056 5.303 3.801 21.309 -0.2611 -0.2580 -0.0220 +20555TIP3 H117057 5.383 3.803 21.257 -1.0964 0.2891 -1.3360 +20555TIP3 H217058 5.314 3.874 21.371 1.5220 -2.0043 1.9087 +20556TIP3 OH217059 6.523 11.495 21.779 0.3380 -0.3157 0.1131 +20556TIP3 H117060 6.530 11.418 21.836 0.3875 0.0273 0.5783 +20556TIP3 H217061 6.559 11.566 21.831 -1.2964 0.3664 0.3694 +20557TIP3 OH217062 0.664 9.163 1.046 0.1056 -0.1686 0.4135 +20557TIP3 H117063 0.730 9.101 1.078 2.7408 1.0750 -2.0573 +20557TIP3 H217064 0.618 9.116 0.976 -0.4329 -0.4718 0.9655 +20558TIP3 OH217065 0.209 3.316 20.472 0.0321 -0.3900 0.3493 +20558TIP3 H117066 0.276 3.372 20.512 -1.8239 2.7733 -0.6008 +20558TIP3 H217067 0.162 3.279 20.546 1.3976 -0.8377 1.0227 +20559TIP3 OH217068 7.188 10.447 22.028 0.1589 0.3330 0.1343 +20559TIP3 H117069 7.135 10.438 22.107 0.7016 1.6919 0.6843 +20559TIP3 H217070 7.268 10.398 22.046 -0.8973 -1.8772 -0.7686 +20560TIP3 OH217071 4.415 0.981 22.431 -0.3310 -0.3894 -0.0131 +20560TIP3 H117072 4.402 0.956 22.339 -1.6971 -1.3416 0.4099 +20560TIP3 H217073 4.353 1.053 22.445 -0.3217 -0.4323 0.2404 +20561TIP3 OH217074 7.263 2.279 22.979 -0.0373 0.0956 -0.5008 +20561TIP3 H117075 7.322 2.314 22.912 0.6786 -2.1121 -1.1202 +20561TIP3 H217076 7.318 2.270 23.057 -0.0713 -0.1393 -0.5028 +20562TIP3 OH217077 9.148 1.247 20.948 0.6240 0.3354 0.7425 +20562TIP3 H117078 9.205 1.197 20.890 -1.5685 -1.2396 -0.1955 +20562TIP3 H217079 9.148 1.335 20.912 2.3364 0.3543 0.7201 +20563TIP3 OH217080 0.754 7.645 8.238 -0.5901 -0.2533 -0.5382 +20563TIP3 H117081 0.715 7.592 8.169 1.3461 -0.7094 -1.3540 +20563TIP3 H217082 0.828 7.689 8.196 1.6054 -1.7312 1.5412 +20564TIP3 OH217083 0.263 1.750 20.118 -0.4051 0.5457 0.1261 +20564TIP3 H117084 0.269 1.841 20.089 -0.2394 0.5973 0.3131 +20564TIP3 H217085 0.349 1.712 20.097 0.9339 1.4188 3.2859 +20565TIP3 OH217086 6.034 3.518 20.363 0.0476 -0.1985 0.8027 +20565TIP3 H117087 5.955 3.565 20.390 0.8972 0.4019 2.3944 +20565TIP3 H217088 6.068 3.480 20.443 -0.8781 -4.1384 -0.4647 +20566TIP3 OH217089 4.220 1.181 21.783 1.2223 0.4050 -0.4674 +20566TIP3 H117090 4.218 1.089 21.755 -0.5168 0.4598 -0.6004 +20566TIP3 H217091 4.194 1.179 21.875 3.3410 0.5901 0.1901 +20567TIP3 OH217092 5.304 7.639 0.825 -0.2611 0.2992 -0.1133 +20567TIP3 H117093 5.367 7.670 0.890 0.0451 -0.4113 -0.0687 +20567TIP3 H217094 5.218 7.660 0.862 -0.1063 -0.6979 0.8192 +20568TIP3 OH217095 2.388 7.142 20.211 -0.3994 -0.2600 0.2405 +20568TIP3 H117096 2.355 7.226 20.241 -0.9475 -0.0242 -0.9497 +20568TIP3 H217097 2.449 7.114 20.279 -0.3600 1.0022 0.7516 +20569TIP3 OH217098 6.911 8.949 4.269 0.3873 -0.3541 -0.6585 +20569TIP3 H117099 6.886 8.983 4.183 -0.6414 1.1906 0.1870 +20569TIP3 H217100 7.002 8.924 4.260 0.3349 -0.0947 -2.1635 +20570TIP3 OH217101 6.159 10.770 1.700 0.6444 0.0062 0.5636 +20570TIP3 H117102 6.163 10.677 1.722 3.2827 0.0785 0.7270 +20570TIP3 H217103 6.180 10.773 1.606 0.8028 0.4622 0.6127 +20571TIP3 OH217104 8.534 8.568 22.166 0.4742 0.3020 -0.2874 +20571TIP3 H117105 8.535 8.535 22.255 0.4287 1.9377 0.3575 +20571TIP3 H217106 8.508 8.660 22.174 0.2273 0.4298 -2.0064 +20572TIP3 OH217107 6.381 4.677 22.110 -0.0197 0.1139 -0.5432 +20572TIP3 H117108 6.341 4.680 22.023 -2.0865 1.8492 0.3971 +20572TIP3 H217109 6.406 4.768 22.128 1.1628 -0.3638 0.3758 +20573TIP3 OH217110 2.251 11.353 20.096 -0.1811 0.2457 -0.1415 +20573TIP3 H117111 2.192 11.332 20.024 -1.7705 3.5070 0.0429 +20573TIP3 H217112 2.320 11.406 20.056 -0.1645 0.6853 0.4543 +20574TIP3 OH217113 8.941 3.489 4.268 0.3200 0.9189 -0.1120 +20574TIP3 H117114 8.883 3.463 4.197 -0.6987 1.2697 0.5779 +20574TIP3 H217115 8.927 3.583 4.278 0.0072 0.7752 0.9333 +20575TIP3 OH217116 3.043 1.890 3.038 -0.2191 -0.0783 -0.5617 +20575TIP3 H117117 2.979 1.846 2.982 -0.9438 0.1751 0.0605 +20575TIP3 H217118 3.121 1.897 2.983 -0.6036 -0.7132 -1.2058 +20576TIP3 OH217119 10.779 3.317 21.819 0.1021 -0.0596 1.0384 +20576TIP3 H117120 10.763 3.411 21.815 -2.8837 -0.5387 -1.7031 +20576TIP3 H217121 10.869 3.307 21.788 0.3617 1.8300 1.0572 +20577TIP3 OH217122 1.660 0.846 2.852 0.1505 0.9854 0.2772 +20577TIP3 H117123 1.662 0.862 2.947 0.0958 1.3022 0.2241 +20577TIP3 H217124 1.574 0.809 2.836 0.9332 -1.1764 0.6902 +20578TIP3 OH217125 6.213 8.249 0.795 0.4278 0.0101 0.0449 +20578TIP3 H117126 6.302 8.267 0.766 0.0564 0.6254 -0.7545 +20578TIP3 H217127 6.162 8.323 0.761 -0.5263 -0.7514 -0.2038 +20579TIP3 OH217128 2.131 4.525 1.416 0.3416 0.2113 -0.1260 +20579TIP3 H117129 2.147 4.572 1.497 -0.7223 1.5256 -0.6413 +20579TIP3 H217130 2.101 4.438 1.445 0.7540 0.3800 0.8565 +20580TIP3 OH217131 2.772 3.543 1.056 -0.6183 -0.5134 0.2376 +20580TIP3 H117132 2.712 3.470 1.068 -1.2087 -0.3538 -1.5232 +20580TIP3 H217133 2.717 3.621 1.066 -0.8969 -0.3656 -1.9471 +20581TIP3 OH217134 3.286 6.887 1.552 -0.3484 -1.1348 0.7334 +20581TIP3 H117135 3.232 6.944 1.496 1.7835 0.2375 -0.0545 +20581TIP3 H217136 3.287 6.931 1.637 -0.4232 -1.1472 0.7412 +20582TIP3 OH217137 7.524 8.731 21.892 0.0973 -0.4859 0.0379 +20582TIP3 H117138 7.613 8.698 21.884 0.0046 -0.9892 0.9120 +20582TIP3 H217139 7.523 8.812 21.842 1.0986 -0.3850 0.1713 +20583TIP3 OH217140 3.391 0.091 1.372 -0.1418 0.1550 0.5069 +20583TIP3 H117141 3.417 0.056 1.457 -0.4234 1.0142 0.9668 +20583TIP3 H217142 3.383 0.015 1.315 0.1186 -0.4231 1.2349 +20584TIP3 OH217143 1.666 1.965 9.511 -0.9931 0.0642 -0.0927 +20584TIP3 H117144 1.596 1.933 9.455 -0.2920 -0.5534 -0.6439 +20584TIP3 H217145 1.678 2.056 9.484 -1.8571 0.3057 0.3041 +20585TIP3 OH217146 8.127 7.740 22.563 -0.2247 0.0935 -0.1081 +20585TIP3 H117147 8.181 7.751 22.485 -0.5032 0.9538 -0.1895 +20585TIP3 H217148 8.164 7.664 22.607 0.7499 0.3758 -0.4127 +20586TIP3 OH217149 0.671 2.771 0.590 -0.3537 0.2156 0.0057 +20586TIP3 H117150 0.664 2.695 0.648 0.5800 0.0411 -0.0862 +20586TIP3 H217151 0.641 2.845 0.643 0.5227 0.0642 0.7383 +20587TIP3 OH217152 2.532 8.910 3.841 -0.1415 -0.3437 -0.0915 +20587TIP3 H117153 2.497 8.900 3.752 0.1609 1.8793 -0.5072 +20587TIP3 H217154 2.619 8.870 3.837 -0.2544 -0.5432 -0.6884 +20588TIP3 OH217155 10.821 4.258 0.811 0.1720 0.3787 -0.6214 +20588TIP3 H117156 10.877 4.283 0.737 0.2973 0.5001 -0.4871 +20588TIP3 H217157 10.874 4.196 0.860 -0.4030 -0.7134 -1.3367 +20589TIP3 OH217158 1.803 1.146 14.161 -0.0407 0.1616 0.0646 +20589TIP3 H117159 1.770 1.215 14.217 1.3263 1.4845 -0.6889 +20589TIP3 H217160 1.851 1.088 14.220 0.2344 0.7857 0.4647 +20590TIP3 OH217161 6.601 0.500 21.292 -0.0493 -0.6677 -0.3084 +20590TIP3 H117162 6.657 0.483 21.216 0.7527 -0.1557 0.1550 +20590TIP3 H217163 6.527 0.548 21.257 -0.8974 -2.4898 -1.1577 +20591TIP3 OH217164 2.043 3.548 9.677 -0.5486 -0.1246 -0.3868 +20591TIP3 H117165 2.051 3.497 9.597 1.2216 0.2665 -0.5097 +20591TIP3 H217166 2.115 3.518 9.732 -1.1118 0.3433 0.6375 +20592TIP3 OH217167 2.635 11.241 22.980 0.6658 -0.2798 0.6182 +20592TIP3 H117168 2.663 11.252 22.888 0.2468 1.7682 0.6854 +20592TIP3 H217169 2.619 11.148 22.989 0.1998 -0.4741 -1.5717 +20593TIP3 OH217170 5.487 5.494 21.506 0.1599 -0.1299 -0.6190 +20593TIP3 H117171 5.421 5.552 21.468 0.8342 0.3855 -1.0032 +20593TIP3 H217172 5.509 5.534 21.589 -0.0339 -0.3309 -0.4677 +20594TIP3 OH217173 3.042 5.558 22.075 0.5173 0.1818 0.3305 +20594TIP3 H117174 3.027 5.591 21.987 2.1269 0.5232 0.1628 +20594TIP3 H217175 3.108 5.490 22.064 0.0994 -0.3776 1.1738 +20595TIP3 OH217176 7.836 4.458 10.332 0.2274 0.5270 0.5433 +20595TIP3 H117177 7.886 4.395 10.280 0.5537 -0.8295 2.3961 +20595TIP3 H217178 7.847 4.541 10.285 1.9316 -0.2780 -0.6017 +20596TIP3 OH217179 4.396 4.476 23.540 0.0635 0.3646 0.0947 +20596TIP3 H117180 4.432 4.556 23.501 -0.8238 0.7044 -0.0607 +20596TIP3 H217181 4.326 4.451 23.480 -0.5195 0.2039 0.8374 +20597TIP3 OH217182 4.552 7.131 20.398 0.2271 -0.4526 0.6775 +20597TIP3 H117183 4.632 7.093 20.436 1.0208 0.7198 0.2547 +20597TIP3 H217184 4.575 7.150 20.307 -1.4129 -2.5112 -0.2360 +20598TIP3 OH217185 5.984 6.609 0.918 -0.2052 0.0806 -0.2922 +20598TIP3 H117186 5.964 6.517 0.938 -3.7028 0.4289 -1.5008 +20598TIP3 H217187 5.953 6.656 0.996 1.8551 0.2981 0.4515 +20599TIP3 OH217188 9.869 5.768 0.101 0.0824 -0.1444 -0.2984 +20599TIP3 H117189 9.781 5.794 0.072 0.5843 2.1561 0.0606 +20599TIP3 H217190 9.917 5.753 0.019 -0.2986 -0.1571 -0.5260 +20600TIP3 OH217191 5.125 7.892 22.214 -0.4178 -0.4777 -0.1950 +20600TIP3 H117192 5.062 7.960 22.240 0.1674 0.4053 -1.0245 +20600TIP3 H217193 5.089 7.855 22.133 0.3110 0.3046 -0.8891 +20601TIP3 OH217194 8.645 6.066 2.632 -0.0949 0.0024 0.0988 +20601TIP3 H117195 8.680 6.030 2.714 0.8501 -0.1430 -0.3524 +20601TIP3 H217196 8.663 5.999 2.567 -0.7754 0.1523 -0.2420 +20602TIP3 OH217197 0.110 10.349 23.170 -0.5017 -0.2397 0.1447 +20602TIP3 H117198 0.043 10.287 23.144 0.0146 -0.6273 -0.2829 +20602TIP3 H217199 0.078 10.387 23.252 -0.0123 -2.3646 1.3906 +20603TIP3 OH217200 6.460 5.419 22.599 0.4602 -0.7367 0.5117 +20603TIP3 H117201 6.539 5.472 22.610 -1.4134 2.3504 0.4242 +20603TIP3 H217202 6.417 5.421 22.685 -1.3245 0.9987 -0.3248 +20604TIP3 OH217203 9.746 8.359 0.493 0.1786 -0.0970 -0.1743 +20604TIP3 H117204 9.771 8.412 0.569 -1.4524 0.0015 0.3359 +20604TIP3 H217205 9.655 8.335 0.510 -0.0665 -0.4929 -1.8733 +20605TIP3 OH217206 1.753 5.422 22.124 -0.1915 -0.3201 0.0597 +20605TIP3 H117207 1.749 5.332 22.158 0.1543 -0.1357 0.5957 +20605TIP3 H217208 1.839 5.428 22.084 -0.2359 -0.2413 -0.0233 +20606TIP3 OH217209 6.237 3.478 1.249 0.2809 -0.1651 0.6505 +20606TIP3 H117210 6.188 3.400 1.275 -0.2836 0.5295 1.7486 +20606TIP3 H217211 6.278 3.454 1.166 0.3642 -1.7343 1.1050 +20607TIP3 OH217212 10.383 5.292 19.827 0.3280 -0.0651 -0.1516 +20607TIP3 H117213 10.312 5.278 19.890 0.2431 -2.2062 -0.6574 +20607TIP3 H217214 10.428 5.208 19.822 1.4079 0.5499 -1.6778 +20608TIP3 OH217215 10.536 3.290 20.675 0.1225 -0.3964 0.1125 +20608TIP3 H117216 10.541 3.381 20.645 -0.8108 0.6723 2.9494 +20608TIP3 H217217 10.529 3.239 20.594 -0.1679 2.0951 -1.5334 +20609TIP3 OH217218 5.115 9.933 0.112 -0.3049 -0.5029 0.0679 +20609TIP3 H117219 5.180 10.001 0.129 1.9299 -2.8009 1.3982 +20609TIP3 H217220 5.136 9.901 0.024 0.7064 -1.5391 0.6673 +20610TIP3 OH217221 3.859 0.334 1.816 0.5575 0.3735 -0.0485 +20610TIP3 H117222 3.832 0.345 1.725 -0.2063 0.8722 0.2249 +20610TIP3 H217223 3.785 0.289 1.857 1.2560 -0.6427 0.1440 +20611TIP3 OH217224 6.511 11.553 19.827 -0.6914 -0.5367 0.0187 +20611TIP3 H117225 6.492 11.459 19.817 0.3247 -0.6273 -1.3850 +20611TIP3 H217226 6.604 11.556 19.850 -0.7695 0.1250 0.2566 +20612TIP3 OH217227 0.545 3.505 3.518 0.2713 -0.1642 -0.3282 +20612TIP3 H117228 0.537 3.421 3.563 -1.8046 0.4038 0.5107 +20612TIP3 H217229 0.576 3.482 3.430 -1.2033 -1.9481 -0.4500 +20613TIP3 OH217230 2.870 2.680 20.526 -0.1332 0.2089 -0.2689 +20613TIP3 H117231 2.893 2.720 20.610 0.9385 1.9233 -1.3282 +20613TIP3 H217232 2.883 2.586 20.540 1.9355 0.6176 0.9209 +20614TIP3 OH217233 10.399 4.513 1.307 0.0488 0.5057 -0.3060 +20614TIP3 H117234 10.331 4.577 1.286 -1.2721 -0.6830 0.2467 +20614TIP3 H217235 10.375 4.478 1.393 -0.3404 -2.0881 -1.3770 +20615TIP3 OH217236 11.512 11.629 2.323 -0.3775 -0.0635 -0.3463 +20615TIP3 H117237 11.462 11.656 2.247 0.4099 1.0312 -0.4931 +20615TIP3 H217238 11.597 11.673 2.315 0.7277 -2.0004 -0.2089 +20616TIP3 OH217239 11.247 10.743 23.290 -0.3064 0.2494 0.0940 +20616TIP3 H117240 11.275 10.758 23.380 1.8975 -1.2207 -0.2653 +20616TIP3 H217241 11.219 10.830 23.259 0.2492 1.0639 1.7366 +20617TIP3 OH217242 10.563 0.452 0.966 0.6691 -0.1664 -0.6981 +20617TIP3 H117243 10.553 0.438 1.060 1.4932 -1.0756 -0.7358 +20617TIP3 H217244 10.656 0.473 0.955 0.5703 -0.0396 -1.3107 +20618TIP3 OH217245 11.057 1.557 21.869 -0.1602 0.2311 -0.1381 +20618TIP3 H117246 11.132 1.531 21.922 -0.6872 0.2028 0.6124 +20618TIP3 H217247 10.992 1.488 21.883 -1.2943 1.5166 1.2844 +20619TIP3 OH217248 3.701 10.049 3.702 -0.4240 0.3404 0.0420 +20619TIP3 H117249 3.753 10.039 3.782 -1.2014 0.4192 0.5631 +20619TIP3 H217250 3.611 10.036 3.730 -0.5823 -1.3447 -1.1450 +20620TIP3 OH217251 5.070 3.458 1.492 -0.2778 -0.2667 -0.9730 +20620TIP3 H117252 5.036 3.527 1.436 -0.3797 0.4106 -0.0899 +20620TIP3 H217253 4.993 3.414 1.527 -0.2272 -0.1872 -0.7576 +20621TIP3 OH217254 4.261 8.288 19.816 0.4216 -0.5353 0.1839 +20621TIP3 H117255 4.258 8.210 19.762 -0.0718 -0.5257 0.1912 +20621TIP3 H217256 4.296 8.259 19.901 0.0683 -0.7792 0.2439 +20622TIP3 OH217257 8.628 6.194 19.425 0.1237 0.3598 0.2670 +20622TIP3 H117258 8.551 6.145 19.455 0.8418 -0.8673 0.1871 +20622TIP3 H217259 8.681 6.129 19.379 0.2874 1.6225 -1.3895 +20623TIP3 OH217260 5.073 7.764 4.565 0.0496 0.4774 0.0736 +20623TIP3 H117261 5.071 7.782 4.471 -1.5632 1.0403 0.1948 +20623TIP3 H217262 5.039 7.674 4.572 -0.3717 0.6420 0.1568 +20624TIP3 OH217263 9.503 0.802 1.453 0.1547 -0.2283 -0.5244 +20624TIP3 H117264 9.443 0.779 1.382 -1.6692 -0.3702 0.9647 +20624TIP3 H217265 9.494 0.897 1.462 0.0474 -0.2660 -0.2185 +20625TIP3 OH217266 4.624 9.388 21.551 0.0657 0.1568 -0.3508 +20625TIP3 H117267 4.643 9.296 21.571 0.0463 0.1524 -0.3525 +20625TIP3 H217268 4.696 9.415 21.493 -1.8755 -0.9685 -3.5251 +20626TIP3 OH217269 7.337 1.690 22.515 -0.4570 -0.0162 -0.2682 +20626TIP3 H117270 7.371 1.639 22.589 0.2249 1.2407 0.3294 +20626TIP3 H217271 7.260 1.642 22.486 -0.3114 -0.9402 0.7986 +20627TIP3 OH217272 7.661 10.403 0.598 -0.2677 -0.0950 0.3525 +20627TIP3 H117273 7.572 10.414 0.630 -0.2746 0.0747 0.2785 +20627TIP3 H217274 7.692 10.492 0.580 0.1926 -0.0923 1.1135 +20628TIP3 OH217275 8.504 8.523 9.299 0.3780 0.2226 -0.2161 +20628TIP3 H117276 8.458 8.577 9.363 0.2206 -0.9410 0.6886 +20628TIP3 H217277 8.596 8.550 9.306 0.9884 -2.0536 2.9463 +20629TIP3 OH217278 10.465 0.913 20.671 0.2025 -0.1593 -0.2387 +20629TIP3 H117279 10.461 0.911 20.767 -0.7933 -1.5818 -0.2854 +20629TIP3 H217280 10.397 0.853 20.643 0.0562 0.7193 -1.8745 +20630TIP3 OH217281 3.631 6.343 2.053 -0.3483 -0.7176 0.0627 +20630TIP3 H117282 3.643 6.376 1.964 1.5453 -3.1780 -0.7027 +20630TIP3 H217283 3.710 6.370 2.099 -1.0912 0.1009 0.8936 +20631TIP3 OH217284 10.901 4.457 22.310 0.4687 0.1229 -0.0224 +20631TIP3 H117285 10.944 4.497 22.386 -1.0927 -0.6227 1.3330 +20631TIP3 H217286 10.890 4.529 22.248 0.0052 1.2364 1.2954 +20632TIP3 OH217287 2.088 5.196 0.825 0.0582 -0.0509 -0.3267 +20632TIP3 H117288 2.048 5.117 0.788 -0.9220 0.7817 -1.1036 +20632TIP3 H217289 2.115 5.170 0.913 -0.0511 -1.3079 -0.6378 +20633TIP3 OH217290 10.200 10.307 0.417 -0.0045 -0.5397 0.0018 +20633TIP3 H117291 10.219 10.225 0.371 -0.1911 -0.2886 -0.5360 +20633TIP3 H217292 10.244 10.374 0.364 -0.7508 -0.1745 -0.1618 +20634TIP3 OH217293 9.313 5.267 2.669 0.4773 0.4516 -0.2035 +20634TIP3 H117294 9.361 5.185 2.680 1.1234 1.0316 1.6745 +20634TIP3 H217295 9.222 5.245 2.689 0.6966 0.2524 0.5774 +20635TIP3 OH217296 2.056 8.626 2.193 -0.2743 0.1138 0.2288 +20635TIP3 H117297 2.015 8.707 2.163 -0.3995 -0.0108 0.0678 +20635TIP3 H217298 2.054 8.568 2.117 -1.8344 -0.6955 0.8596 +20636TIP3 OH217299 10.645 10.378 22.211 -0.4629 0.2345 -0.3932 +20636TIP3 H117300 10.602 10.340 22.287 1.0235 2.1640 1.5263 +20636TIP3 H217301 10.582 10.440 22.175 -1.0779 -0.5047 -0.6102 +20637TIP3 OH217302 2.745 6.971 6.843 -1.0701 0.2584 -0.5183 +20637TIP3 H117303 2.675 6.917 6.880 0.6986 -1.7391 0.0914 +20637TIP3 H217304 2.818 6.961 6.903 -0.2360 2.3750 -1.0804 +20638TIP3 OH217305 0.573 6.049 0.811 0.2218 -0.0110 0.2236 +20638TIP3 H117306 0.649 6.106 0.816 -0.1328 0.3829 3.1326 +20638TIP3 H217307 0.574 6.000 0.893 -1.3837 -1.7046 -0.6831 +20639TIP3 OH217308 2.705 8.629 2.616 -0.8746 0.6101 -0.2779 +20639TIP3 H117309 2.784 8.581 2.592 -0.3380 0.2559 1.9980 +20639TIP3 H217310 2.709 8.709 2.563 0.4023 0.0880 -1.0205 +20640TIP3 OH217311 5.341 8.807 2.240 0.3993 0.0211 -0.0216 +20640TIP3 H117312 5.387 8.726 2.262 -0.9839 -0.9809 -0.6140 +20640TIP3 H217313 5.310 8.792 2.150 -0.1187 1.0923 -0.0323 +20641TIP3 OH217314 5.501 8.913 10.871 -1.0250 -0.0434 -0.0831 +20641TIP3 H117315 5.565 8.845 10.892 -0.6883 -0.4173 -2.1728 +20641TIP3 H217316 5.430 8.900 10.935 0.2692 -0.5556 1.3137 +20642TIP3 OH217317 6.558 2.241 23.015 0.6735 0.2981 -0.1607 +20642TIP3 H117318 6.619 2.210 23.081 1.0771 1.6100 0.0991 +20642TIP3 H217319 6.597 2.321 22.980 -1.4197 1.8758 0.8756 +20643TIP3 OH217320 10.901 2.240 8.643 0.1408 0.1253 -0.3171 +20643TIP3 H117321 10.849 2.246 8.723 0.7993 -1.5229 0.2823 +20643TIP3 H217322 10.844 2.193 8.581 -0.4854 1.6624 -0.9609 +20644TIP3 OH217323 6.159 6.500 3.040 -0.0882 0.2038 -0.6859 +20644TIP3 H117324 6.084 6.505 2.981 0.1935 1.0893 -0.9884 +20644TIP3 H217325 6.124 6.525 3.125 -0.1112 0.7505 -0.8541 +20645TIP3 OH217326 0.073 0.681 21.088 -0.4499 -0.0765 0.6065 +20645TIP3 H117327 0.132 0.714 21.021 -0.3890 -2.3466 -0.5402 +20645TIP3 H217328 0.130 0.656 21.161 -0.0582 -1.4481 -0.1513 +20646TIP3 OH217329 9.240 2.511 22.913 0.4406 -0.5268 -0.2773 +20646TIP3 H117330 9.188 2.580 22.955 -0.0212 -0.3997 -1.0300 +20646TIP3 H217331 9.194 2.430 22.934 1.1086 -0.6500 0.7997 +20647TIP3 OH217332 1.133 3.763 22.012 -0.5738 -0.0428 -0.4260 +20647TIP3 H117333 1.149 3.847 21.969 -2.7578 0.3498 -0.5765 +20647TIP3 H217334 1.161 3.698 21.949 1.2932 0.5185 -0.2547 +20648TIP3 OH217335 10.818 2.225 21.161 0.6535 -0.3418 -0.2839 +20648TIP3 H117336 10.840 2.282 21.087 -1.4469 -0.4455 -1.0625 +20648TIP3 H217337 10.754 2.276 21.211 0.3051 -1.2047 0.1590 +20649TIP3 OH217338 11.118 1.000 19.600 0.0201 -0.0351 0.3490 +20649TIP3 H117339 11.038 1.009 19.547 -0.3074 -0.4141 0.7741 +20649TIP3 H217340 11.178 1.065 19.563 -0.4949 0.2789 0.0453 +20650TIP3 OH217341 8.020 1.157 14.079 -0.2226 -0.9006 -0.3861 +20650TIP3 H117342 7.982 1.244 14.072 1.1632 -0.3499 -1.4950 +20650TIP3 H217343 7.955 1.106 14.129 -0.5456 1.0214 1.2666 +20651TIP3 OH217344 4.953 8.221 20.923 -0.0747 -0.0105 0.0740 +20651TIP3 H117345 4.941 8.285 20.993 -1.9641 -1.1715 0.9075 +20651TIP3 H217346 4.867 8.215 20.882 0.3735 -1.1552 -0.7488 +20652TIP3 OH217347 1.778 0.272 1.239 -0.2055 -0.3643 -0.7418 +20652TIP3 H117348 1.819 0.250 1.156 0.2121 2.5477 -1.4174 +20652TIP3 H217349 1.694 0.225 1.238 -0.0263 -0.7047 -2.6261 +20653TIP3 OH217350 5.777 10.484 0.343 -0.0116 0.1110 -0.1379 +20653TIP3 H117351 5.860 10.498 0.389 -0.1198 1.2746 -0.2431 +20653TIP3 H217352 5.789 10.402 0.295 0.4609 -0.5986 1.1601 +20654TIP3 OH217353 4.257 1.169 23.005 -0.3311 -0.6050 0.3434 +20654TIP3 H117354 4.269 1.134 22.917 -1.4371 -2.1090 0.7414 +20654TIP3 H217355 4.332 1.137 23.054 -0.6666 -1.3502 0.3840 +20655TIP3 OH217356 5.562 5.511 22.306 -0.1330 0.1108 -0.3134 +20655TIP3 H117357 5.638 5.496 22.250 -0.0500 0.1354 -0.2077 +20655TIP3 H217358 5.580 5.594 22.349 0.4783 -0.5940 0.8446 +20656TIP3 OH217359 4.081 10.104 21.812 -0.3404 0.1256 -0.2147 +20656TIP3 H117360 4.062 10.090 21.719 1.2062 -1.9592 -0.2968 +20656TIP3 H217361 4.104 10.196 21.818 0.7251 0.0466 -2.1772 +20657TIP3 OH217362 8.544 10.990 11.086 0.2493 -0.2580 -0.3381 +20657TIP3 H117363 8.480 10.929 11.048 -1.1557 -0.5592 2.2558 +20657TIP3 H217364 8.509 11.077 11.069 1.1439 -0.2106 -2.1604 +20658TIP3 OH217365 3.993 0.982 8.668 -0.1574 0.1281 0.3983 +20658TIP3 H117366 4.056 1.021 8.609 0.1842 0.2343 0.8277 +20658TIP3 H217367 4.040 0.971 8.751 -0.0846 -1.6407 0.1660 +20659TIP3 OH217368 10.052 7.067 23.172 -0.4288 0.5568 0.4873 +20659TIP3 H117369 10.056 7.031 23.260 -0.5289 -0.8884 -0.0640 +20659TIP3 H217370 10.029 7.159 23.184 -4.1029 -0.3565 1.8621 +20660TIP3 OH217371 3.861 4.903 19.811 -0.4315 0.2231 -0.6323 +20660TIP3 H117372 3.941 4.954 19.804 1.0199 -1.9104 -0.6407 +20660TIP3 H217373 3.854 4.858 19.727 -0.3909 -1.2759 0.1307 +20661TIP3 OH217374 1.545 8.567 0.867 -0.3144 -0.5245 0.1875 +20661TIP3 H117375 1.510 8.547 0.954 -1.6830 1.1061 0.0643 +20661TIP3 H217376 1.635 8.595 0.883 -1.2515 2.0700 1.4440 +20662TIP3 OH217377 5.165 0.337 0.445 0.4635 0.3347 -0.1641 +20662TIP3 H117378 5.247 0.384 0.435 1.3883 -0.7268 1.8518 +20662TIP3 H217379 5.186 0.246 0.424 -0.0677 -0.0130 0.7379 +20663TIP3 OH217380 1.873 7.754 20.600 0.4456 -0.2956 0.9968 +20663TIP3 H117381 1.911 7.751 20.512 0.9737 0.7200 1.1775 +20663TIP3 H217382 1.935 7.806 20.652 -0.3656 -0.0050 1.7105 +20664TIP3 OH217383 5.306 6.365 22.001 -0.0972 0.3300 -0.5257 +20664TIP3 H117384 5.328 6.390 21.911 0.3138 -0.4219 -0.6427 +20664TIP3 H217385 5.211 6.358 22.001 -0.0173 -1.1837 -1.3323 +20665TIP3 OH217386 11.311 10.119 12.390 1.0637 0.5540 0.5838 +20665TIP3 H117387 11.273 10.168 12.462 -2.4617 0.2451 -0.8697 +20665TIP3 H217388 11.309 10.028 12.419 -2.5707 0.1201 -0.5508 +20666TIP3 OH217389 1.605 2.932 3.511 -0.0052 0.5494 0.2586 +20666TIP3 H117390 1.652 2.854 3.538 -0.9884 -0.1274 0.0936 +20666TIP3 H217391 1.660 3.005 3.538 2.0137 -0.2081 -1.5394 +20667TIP3 OH217392 5.804 9.188 9.852 -0.2664 -0.0176 0.0170 +20667TIP3 H117393 5.791 9.282 9.864 0.5210 0.0124 0.7540 +20667TIP3 H217394 5.834 9.157 9.937 -1.3217 -1.0993 0.0165 +20668TIP3 OH217395 9.481 1.430 22.736 0.2616 -0.3264 0.5750 +20668TIP3 H117396 9.529 1.350 22.756 -0.5917 -1.0748 -0.2816 +20668TIP3 H217397 9.390 1.409 22.755 -0.2580 -0.2631 -1.5652 +20669TIP3 OH217398 9.554 5.209 23.321 0.1955 0.2685 0.3469 +20669TIP3 H117399 9.565 5.294 23.363 0.1073 -0.8813 2.8515 +20669TIP3 H217400 9.630 5.200 23.264 0.1523 2.0220 -0.0378 +20670TIP3 OH217401 0.161 6.060 0.751 0.3675 0.4233 -0.5465 +20670TIP3 H117402 0.243 6.053 0.702 0.0728 -0.5456 -0.9168 +20670TIP3 H217403 0.179 6.017 0.834 -0.0767 -0.8039 -1.0571 +20671TIP3 OH217404 10.604 0.370 1.859 0.2471 0.2322 0.1514 +20671TIP3 H117405 10.643 0.428 1.925 -0.0112 1.3319 -0.6230 +20671TIP3 H217406 10.549 0.428 1.807 0.4558 -0.6051 -1.0413 +20672TIP3 OH217407 3.782 6.798 20.505 0.0974 0.1092 0.1044 +20672TIP3 H117408 3.864 6.772 20.462 0.8148 -0.2422 1.6149 +20672TIP3 H217409 3.784 6.894 20.504 1.7039 0.1734 2.1275 +20673TIP3 OH217410 3.342 6.758 13.107 0.5186 0.2432 -0.8076 +20673TIP3 H117411 3.371 6.719 13.024 1.4194 0.2663 -0.5069 +20673TIP3 H217412 3.408 6.731 13.171 0.0957 0.6383 -0.1967 +20674TIP3 OH217413 -0.018 6.467 4.225 -0.5658 -0.2553 -0.0945 +20674TIP3 H117414 0.070 6.502 4.209 -1.0053 0.3344 -1.3943 +20674TIP3 H217415 -0.004 6.394 4.285 0.5288 1.3038 1.6662 +20675TIP3 OH217416 8.635 10.500 22.598 0.0533 0.1223 -0.0836 +20675TIP3 H117417 8.698 10.478 22.667 -0.4663 0.3980 0.4836 +20675TIP3 H217418 8.643 10.594 22.586 0.4502 0.0182 -0.7150 +20676TIP3 OH217419 8.203 10.960 0.426 0.0071 -0.0069 0.0032 +20676TIP3 H117420 8.231 10.938 0.337 -0.5211 -0.0391 -0.1607 +20676TIP3 H217421 8.116 10.920 0.433 0.5470 -1.0464 0.9529 +20677TIP3 OH217422 1.701 8.494 22.602 0.1073 0.4720 0.3625 +20677TIP3 H117423 1.754 8.535 22.535 0.9321 1.4726 1.5785 +20677TIP3 H217424 1.617 8.540 22.598 0.1414 0.5045 0.0013 +20678TIP3 OH217425 5.261 9.422 1.630 -0.0301 -0.4439 0.4046 +20678TIP3 H117426 5.185 9.371 1.600 1.6932 -2.8904 -0.0971 +20678TIP3 H217427 5.321 9.356 1.665 2.1041 1.3380 0.2792 +20679TIP3 OH217428 7.180 6.784 2.486 0.3054 -0.0980 0.2996 +20679TIP3 H117429 7.117 6.714 2.468 1.6282 -1.5094 0.8954 +20679TIP3 H217430 7.196 6.778 2.581 0.2400 1.2178 0.4131 +20680TIP3 OH217431 9.366 5.768 0.341 -0.0168 0.3013 -0.0339 +20680TIP3 H117432 9.349 5.790 0.432 -0.1188 0.3778 -0.0711 +20680TIP3 H217433 9.299 5.817 0.292 -0.9797 -0.9611 -0.0383 +20681TIP3 OH217434 4.576 4.918 12.596 -0.1837 0.6539 0.5355 +20681TIP3 H117435 4.573 4.826 12.622 -2.0207 1.0178 1.8074 +20681TIP3 H217436 4.587 4.966 12.679 -1.7959 1.6595 0.2143 +20682TIP3 OH217437 1.255 0.135 1.153 0.2793 -0.7167 0.2754 +20682TIP3 H117438 1.243 0.216 1.203 0.1978 -2.0826 2.6297 +20682TIP3 H217439 1.170 0.120 1.111 0.9325 1.5061 -2.1178 +20683TIP3 OH217440 10.418 1.593 2.901 -0.1927 0.1395 0.2518 +20683TIP3 H117441 10.434 1.632 2.988 -1.2597 0.0474 0.5124 +20683TIP3 H217442 10.356 1.522 2.918 2.0615 -2.0209 -0.1600 +20684TIP3 OH217443 3.898 11.252 21.423 -0.3093 0.1091 -0.4138 +20684TIP3 H117444 3.826 11.240 21.362 -1.3999 0.5876 0.7278 +20684TIP3 H217445 3.866 11.317 21.486 0.5725 -0.6809 0.9141 +20685TIP3 OH217446 0.966 9.103 11.886 0.0013 -0.6507 0.1896 +20685TIP3 H117447 1.039 9.078 11.828 -1.0934 -1.6386 -0.8104 +20685TIP3 H217448 0.942 9.191 11.856 -1.1263 -1.4881 -1.5158 +20686TIP3 OH217449 4.948 10.278 0.842 0.1141 -0.1551 -0.4413 +20686TIP3 H117450 4.858 10.311 0.839 0.8543 2.1799 0.7213 +20686TIP3 H217451 5.000 10.346 0.801 1.6748 -0.1135 1.4788 +20687TIP3 OH217452 5.026 4.583 3.556 -0.1477 0.0953 0.3033 +20687TIP3 H117453 5.085 4.642 3.508 0.3793 0.4565 1.3749 +20687TIP3 H217454 4.953 4.639 3.582 -0.4569 -0.1126 -0.1037 +20688TIP3 OH217455 10.471 2.078 23.266 0.5481 0.5968 -0.3428 +20688TIP3 H117456 10.461 1.983 23.268 -0.0890 0.6731 1.0909 +20688TIP3 H217457 10.546 2.096 23.323 2.1025 0.8364 -2.3472 +20689TIP3 OH217458 4.949 4.786 10.356 0.3282 0.3037 0.6570 +20689TIP3 H117459 4.925 4.714 10.414 -1.3870 1.4524 1.4818 +20689TIP3 H217460 5.029 4.822 10.394 -1.2397 1.6188 3.0149 +20690TIP3 OH217461 8.587 2.013 2.274 0.0934 0.5390 -0.2587 +20690TIP3 H117462 8.553 2.014 2.185 0.2114 2.4532 -0.3277 +20690TIP3 H217463 8.546 1.937 2.315 -0.2721 -0.1377 -1.8120 +20691TIP3 OH217464 0.859 0.955 0.548 0.2006 -0.2116 -0.5047 +20691TIP3 H117465 0.900 0.869 0.547 -1.1828 -0.9342 0.6560 +20691TIP3 H217466 0.765 0.936 0.554 -0.1573 1.3818 -0.6626 +20692TIP3 OH217467 10.684 5.216 3.790 0.3631 -0.1357 -0.4374 +20692TIP3 H117468 10.728 5.262 3.862 0.8777 0.3930 -1.0784 +20692TIP3 H217469 10.747 5.148 3.764 0.6270 0.3497 -1.0756 +20693TIP3 OH217470 8.848 4.205 22.378 -0.0708 -0.3398 -0.4072 +20693TIP3 H117471 8.765 4.182 22.420 -0.3120 1.8067 0.4178 +20693TIP3 H217472 8.852 4.148 22.301 -1.8825 -1.0955 -0.0055 +20694TIP3 OH217473 0.300 11.497 9.752 -0.1585 -0.1303 0.2024 +20694TIP3 H117474 0.279 11.590 9.755 -1.5928 -0.3735 -1.2126 +20694TIP3 H217475 0.379 11.492 9.698 -0.4163 0.2055 -0.2033 +20695TIP3 OH217476 10.037 3.392 23.341 0.2525 0.1313 -0.1320 +20695TIP3 H117477 10.045 3.322 23.406 1.5428 0.8000 0.4465 +20695TIP3 H217478 9.971 3.359 23.279 -1.9055 -0.0346 2.1249 +20696TIP3 OH217479 2.190 6.453 4.279 -0.1820 0.0219 -0.3719 +20696TIP3 H117480 2.254 6.496 4.223 -1.4010 0.1700 -1.7094 +20696TIP3 H217481 2.119 6.517 4.287 0.1743 0.2262 1.8138 +20697TIP3 OH217482 2.721 9.050 19.824 0.2752 -0.0296 -0.0006 +20697TIP3 H117483 2.732 9.066 19.730 -0.0188 -0.4295 -0.1108 +20697TIP3 H217484 2.750 9.130 19.866 2.6567 -0.6825 -0.2954 +20698TIP3 OH217485 7.273 1.104 2.222 -0.3004 -0.5861 -0.0493 +20698TIP3 H117486 7.248 1.124 2.312 0.4211 0.7301 -0.1189 +20698TIP3 H217487 7.229 1.021 2.203 -1.4885 -0.2526 1.0815 +20699TIP3 OH217488 1.883 5.520 14.244 -0.3782 -0.0843 -0.0456 +20699TIP3 H117489 1.962 5.469 14.264 0.4504 0.6966 -1.1605 +20699TIP3 H217490 1.811 5.468 14.279 0.5395 -1.4194 -0.0589 +20700TIP3 OH217491 10.188 0.642 3.000 0.6956 -0.4380 -0.1179 +20700TIP3 H117492 10.182 0.581 2.926 -0.4674 -2.0559 1.2581 +20700TIP3 H217493 10.171 0.728 2.961 0.1325 -1.2460 -1.7402 +20701TIP3 OH217494 4.249 1.316 14.427 -0.5173 0.0027 -0.0899 +20701TIP3 H117495 4.333 1.280 14.398 -1.0450 -0.0322 -1.7076 +20701TIP3 H217496 4.184 1.251 14.399 -1.2648 1.0786 -0.9490 +20702TIP3 OH217497 0.714 9.012 0.364 -0.1878 0.4285 0.2126 +20702TIP3 H117498 0.645 8.948 0.343 0.8378 -0.3450 -1.0095 +20702TIP3 H217499 0.717 9.070 0.287 -1.2156 2.0916 1.3784 +20703TIP3 OH217500 1.360 2.756 20.563 -0.4992 0.0815 0.0634 +20703TIP3 H117501 1.411 2.822 20.610 0.4456 0.2189 -1.0957 +20703TIP3 H217502 1.399 2.673 20.590 -1.2737 0.0252 1.0392 +20704TIP3 OH217503 9.470 9.638 0.224 -0.5234 0.1907 -0.0259 +20704TIP3 H117504 9.390 9.669 0.183 -0.6138 -1.1997 -0.9679 +20704TIP3 H217505 9.517 9.593 0.154 0.5862 0.0653 0.7698 +20705TIP3 OH217506 9.692 4.104 11.589 0.2987 0.7491 -0.6682 +20705TIP3 H117507 9.626 4.044 11.553 0.2462 1.4784 -1.8608 +20705TIP3 H217508 9.676 4.186 11.543 -1.1457 2.4605 2.5310 +20706TIP3 OH217509 3.680 3.093 14.272 -0.1461 -0.5044 0.2064 +20706TIP3 H117510 3.688 3.184 14.299 -2.9376 -0.3260 0.7720 +20706TIP3 H217511 3.615 3.095 14.202 0.0993 -2.0172 -0.0968 +20707TIP3 OH217512 11.639 4.074 3.031 0.1413 -0.0439 -0.0899 +20707TIP3 H117513 11.553 4.062 3.071 0.6032 -2.0739 0.4142 +20707TIP3 H217514 11.643 4.009 2.961 0.4694 1.5069 -1.6005 +20708TIP3 OH217515 8.197 10.048 3.814 0.2621 0.2010 0.1488 +20708TIP3 H117516 8.261 9.982 3.843 1.3836 0.9443 -0.5345 +20708TIP3 H217517 8.211 10.054 3.719 2.0161 3.1820 0.4610 +20709TIP3 OH217518 0.627 9.315 11.369 -0.2668 0.5807 -0.0518 +20709TIP3 H117519 0.634 9.333 11.275 -0.1323 1.6635 0.1480 +20709TIP3 H217520 0.535 9.291 11.382 -0.6011 1.6773 -0.2727 +20710TIP3 OH217521 11.499 3.765 19.277 -0.3906 0.7333 0.0625 +20710TIP3 H117522 11.438 3.781 19.204 -0.6848 1.2186 0.4172 +20710TIP3 H217523 11.487 3.672 19.297 0.9061 0.1508 -1.6042 +20711TIP3 OH217524 7.314 6.217 22.329 -0.2215 0.0533 0.3201 +20711TIP3 H117525 7.338 6.254 22.244 0.2397 -0.9084 0.0230 +20711TIP3 H217526 7.247 6.152 22.309 2.3437 -2.7754 0.1811 +20712TIP3 OH217527 2.720 1.305 1.484 0.6138 0.1727 0.5779 +20712TIP3 H117528 2.671 1.299 1.566 -1.8332 0.9314 -0.7419 +20712TIP3 H217529 2.748 1.215 1.466 1.2833 0.0132 2.2333 +20713TIP3 OH217530 9.717 7.855 19.831 0.5450 -0.1647 0.1639 +20713TIP3 H117531 9.729 7.794 19.904 -1.4626 -1.8020 -0.7663 +20713TIP3 H217532 9.784 7.830 19.767 0.0088 -1.1341 -0.0295 +20714TIP3 OH217533 3.181 0.053 14.774 0.0143 0.1964 -0.9641 +20714TIP3 H117534 3.214 -0.035 14.755 2.9361 1.2909 -1.6277 +20714TIP3 H217535 3.244 0.088 14.837 -1.3960 1.6420 -0.2982 +20715TIP3 OH217536 2.413 1.986 20.589 0.3567 -1.0094 0.0152 +20715TIP3 H117537 2.358 2.061 20.613 2.2274 1.0701 -1.7140 +20715TIP3 H217538 2.490 1.994 20.646 1.9948 0.3509 -2.2209 +20716TIP3 OH217539 5.101 7.591 11.864 0.6094 -0.4406 0.4992 +20716TIP3 H117540 5.074 7.552 11.781 -0.9044 -1.2925 1.3345 +20716TIP3 H217541 5.195 7.603 11.856 0.6757 -1.6204 -0.8802 +20717TIP3 OH217542 1.303 8.946 13.921 0.0492 0.0421 -0.1307 +20717TIP3 H117543 1.356 8.906 13.991 1.5690 0.0519 -1.2370 +20717TIP3 H217544 1.254 8.873 13.885 -2.6290 0.3901 2.4348 +20718TIP3 OH217545 7.525 3.728 9.930 -1.0460 -0.0996 -0.0245 +20718TIP3 H117546 7.433 3.708 9.946 -1.8523 3.3387 0.4026 +20718TIP3 H217547 7.541 3.811 9.976 1.5999 0.6854 -2.0503 +20719TIP3 OH217548 7.345 6.726 22.014 -0.6214 0.0538 0.1043 +20719TIP3 H117549 7.311 6.669 21.945 -1.3623 -0.5337 0.9287 +20719TIP3 H217550 7.378 6.803 21.968 -1.5678 -0.0982 -0.8571 +20720TIP3 OH217551 4.923 2.124 23.128 -0.2846 0.1169 -0.1774 +20720TIP3 H117552 4.957 2.079 23.051 -0.6162 -0.5090 0.0376 +20720TIP3 H217553 4.907 2.054 23.191 0.9391 0.7105 0.8323 +20721TIP3 OH217554 7.889 11.103 23.445 -0.2752 0.3183 -0.3463 +20721TIP3 H117555 7.941 11.151 23.381 -1.0085 1.7568 0.1023 +20721TIP3 H217556 7.951 11.081 23.514 0.1090 0.4515 -0.6454 +20722TIP3 OH217557 0.801 6.296 20.684 0.3492 0.3436 -0.9228 +20722TIP3 H117558 0.819 6.283 20.778 1.7553 -0.0026 -1.2111 +20722TIP3 H217559 0.737 6.367 20.682 0.4231 0.4812 0.2959 +20723TIP3 OH217560 0.634 0.589 1.656 0.6041 -0.6956 -0.3484 +20723TIP3 H117561 0.682 0.535 1.594 2.7503 -0.8712 1.3486 +20723TIP3 H217562 0.624 0.534 1.734 -1.4461 -0.2594 -0.2474 +20724TIP3 OH217563 1.374 3.506 8.179 -0.9270 -0.4566 0.2104 +20724TIP3 H117564 1.282 3.483 8.174 -1.3250 1.1109 -0.6296 +20724TIP3 H217565 1.395 3.539 8.091 0.1235 0.2648 0.7064 +20725TIP3 OH217566 3.236 0.403 0.115 0.5188 -0.4823 0.1191 +20725TIP3 H117567 3.210 0.358 0.195 1.0851 -0.6098 0.2403 +20725TIP3 H217568 3.330 0.385 0.108 0.3167 -1.1575 -1.0168 +20726TIP3 OH217569 6.742 7.318 15.580 -0.3183 0.6124 -0.6017 +20726TIP3 H117570 6.699 7.235 15.600 0.6120 -0.0265 -1.2026 +20726TIP3 H217571 6.695 7.351 15.503 0.0293 0.0913 -1.0416 +20727TIP3 OH217572 0.946 9.861 20.243 0.1644 -0.4751 -0.2819 +20727TIP3 H117573 0.899 9.890 20.321 -0.0463 -3.2341 0.6990 +20727TIP3 H217574 1.038 9.861 20.269 0.0754 -1.6132 0.0828 +20728TIP3 OH217575 10.081 3.513 13.835 -0.2273 -0.2031 0.0765 +20728TIP3 H117576 10.041 3.437 13.877 0.2873 0.5794 2.0740 +20728TIP3 H217577 10.175 3.497 13.839 -0.1074 0.5763 0.6096 +20729TIP3 OH217578 8.532 1.319 1.731 0.1097 -0.3792 -0.5937 +20729TIP3 H117579 8.486 1.241 1.702 -1.0102 -0.1950 0.5843 +20729TIP3 H217580 8.488 1.344 1.812 0.3852 1.5351 -0.9888 +20730TIP3 OH217581 7.028 9.062 22.951 0.0946 0.1425 0.4873 +20730TIP3 H117582 7.114 9.097 22.971 1.1441 -2.2607 0.4455 +20730TIP3 H217583 7.004 9.010 23.028 -0.1875 -1.2361 -0.5000 +20731TIP3 OH217584 9.778 3.286 22.916 0.2776 -0.1797 0.5743 +20731TIP3 H117585 9.732 3.370 22.925 0.6614 0.1974 -0.7669 +20731TIP3 H217586 9.722 3.235 22.857 0.6609 -0.3967 0.3989 +20732TIP3 OH217587 4.679 11.451 11.531 -0.0826 -0.2317 -0.0048 +20732TIP3 H117588 4.747 11.387 11.509 0.5167 0.2887 0.3114 +20732TIP3 H217589 4.662 11.497 11.449 -0.1711 -0.4717 -0.1214 +20733TIP3 OH217590 8.760 2.964 21.622 -0.3684 -0.8657 -0.3449 +20733TIP3 H117591 8.773 3.059 21.630 -0.3884 -0.9762 1.6682 +20733TIP3 H217592 8.806 2.940 21.542 -0.1832 0.8167 -0.7877 +20734TIP3 OH217593 8.493 3.235 9.506 0.2597 0.2195 0.3489 +20734TIP3 H117594 8.415 3.185 9.481 0.3001 -1.5321 3.2714 +20734TIP3 H217595 8.459 3.314 9.547 0.0730 0.4193 -0.1873 +20735TIP3 OH217596 6.269 8.023 22.551 -0.4750 -0.2264 -0.5857 +20735TIP3 H117597 6.205 8.093 22.542 -0.5689 -0.2971 -0.4532 +20735TIP3 H217598 6.296 8.003 22.461 -1.1644 -0.6898 -0.6945 +20736TIP3 OH217599 8.447 8.936 12.771 -0.5818 0.1062 -0.2630 +20736TIP3 H117600 8.400 9.006 12.817 -0.7386 -0.5734 0.6520 +20736TIP3 H217601 8.538 8.945 12.801 -0.2337 1.0301 -1.5479 +20737TIP3 OH217602 6.739 0.921 1.552 -0.0039 0.4389 0.5735 +20737TIP3 H117603 6.668 0.937 1.490 0.4445 -0.0910 -0.0905 +20737TIP3 H217604 6.816 0.958 1.510 0.1443 0.9174 1.2408 +20738TIP3 OH217605 6.978 5.492 0.089 -0.0420 -0.4716 0.3197 +20738TIP3 H117606 7.002 5.438 0.164 1.3219 -1.0214 -0.4634 +20738TIP3 H217607 7.000 5.581 0.116 1.4551 -0.7804 0.2331 +20739TIP3 OH217608 0.378 7.172 0.084 0.1078 0.1182 0.0899 +20739TIP3 H117609 0.400 7.100 0.024 0.6605 -0.3438 0.8303 +20739TIP3 H217610 0.350 7.128 0.164 1.3432 0.7084 0.8712 +20740TIP3 OH217611 4.127 5.321 20.306 -0.1679 0.6192 0.3496 +20740TIP3 H117612 4.220 5.313 20.327 -0.3842 0.2068 1.1701 +20740TIP3 H217613 4.126 5.349 20.214 0.7741 -2.5633 -0.7867 +20741TIP3 OH217614 0.550 2.421 0.240 0.0012 -0.5454 -0.0072 +20741TIP3 H117615 0.570 2.357 0.309 -0.5040 0.7406 1.4038 +20741TIP3 H217616 0.551 2.506 0.285 0.7124 0.4707 -1.8268 +20742TIP3 OH217617 6.354 3.903 19.469 -0.3454 0.4117 0.0030 +20742TIP3 H117618 6.312 3.967 19.412 -1.0910 -0.2093 -0.1406 +20742TIP3 H217619 6.283 3.862 19.517 0.3057 1.7339 2.2956 +20743TIP3 OH217620 10.779 10.134 22.571 0.0101 -0.1680 -0.2814 +20743TIP3 H117621 10.783 10.042 22.597 -0.4427 -0.4476 -1.1866 +20743TIP3 H217622 10.792 10.182 22.653 -1.0683 -1.0270 0.4237 +20744TIP3 OH217623 9.734 7.102 2.846 -0.3864 -0.0755 0.1201 +20744TIP3 H117624 9.759 7.184 2.889 -1.7075 0.0424 0.7181 +20744TIP3 H217625 9.735 7.037 2.916 -1.0181 -0.2031 0.0201 +20745TIP3 OH217626 3.728 9.285 0.950 0.0961 -0.3342 -0.1228 +20745TIP3 H117627 3.756 9.236 1.027 2.5369 1.7782 0.4767 +20745TIP3 H217628 3.736 9.377 0.976 0.3797 0.4462 -2.6819 +20746TIP3 OH217629 3.151 9.029 0.637 -0.0310 -0.1392 -0.1677 +20746TIP3 H117630 3.176 9.041 0.728 1.3502 1.5223 -0.7037 +20746TIP3 H217631 3.142 8.934 0.627 2.1343 -0.5602 1.1391 +20747TIP3 OH217632 0.881 0.297 22.763 0.4464 -0.3748 0.3006 +20747TIP3 H117633 0.834 0.369 22.722 3.0596 1.8968 0.9824 +20747TIP3 H217634 0.867 0.309 22.857 2.1072 0.2363 0.5037 +20748TIP3 OH217635 4.256 5.286 23.387 0.6991 -0.2709 -0.2329 +20748TIP3 H117636 4.234 5.372 23.351 1.6858 -0.2549 -0.8243 +20748TIP3 H217637 4.194 5.226 23.345 0.5147 0.0413 -0.4110 +20749TIP3 OH217638 8.507 4.612 2.626 0.5865 0.2346 -0.5071 +20749TIP3 H117639 8.563 4.654 2.691 1.8735 -1.1407 -0.6896 +20749TIP3 H217640 8.521 4.519 2.637 -2.3689 -0.2524 0.0174 +20750TIP3 OH217641 9.048 6.988 12.746 -0.1513 0.5311 0.0832 +20750TIP3 H117642 9.050 6.895 12.769 0.4236 0.7708 1.0449 +20750TIP3 H217643 8.964 7.000 12.703 -0.3428 -0.3829 0.1732 +20751TIP3 OH217644 9.530 7.561 14.515 0.3108 0.3603 0.3059 +20751TIP3 H117645 9.468 7.627 14.486 -1.2075 -0.7347 0.9314 +20751TIP3 H217646 9.563 7.594 14.599 -1.4175 -0.2072 1.2666 +20752TIP3 OH217647 7.509 11.480 23.037 -0.7129 -0.4305 -0.1930 +20752TIP3 H117648 7.549 11.552 22.989 -0.4716 0.6701 1.5823 +20752TIP3 H217649 7.542 11.489 23.126 -2.7544 -1.1338 0.6928 +20753TIP3 OH217650 5.126 3.311 20.781 -0.6011 -0.3547 0.2482 +20753TIP3 H117651 5.111 3.401 20.810 0.8346 -0.3252 0.9937 +20753TIP3 H217652 5.075 3.303 20.700 1.4792 2.0719 -1.4365 +20754TIP3 OH217653 1.702 2.181 23.532 0.2926 0.3120 -0.1827 +20754TIP3 H117654 1.659 2.257 23.492 -1.1955 -0.1096 0.5177 +20754TIP3 H217655 1.706 2.116 23.462 3.1780 1.5556 -1.3049 +20755TIP3 OH217656 0.378 3.423 1.346 0.2619 -0.3674 -0.7678 +20755TIP3 H117657 0.294 3.466 1.331 1.2706 2.6562 1.2512 +20755TIP3 H217658 0.360 3.362 1.418 -0.3561 -0.2220 -0.7867 +20756TIP3 OH217659 8.883 6.954 23.099 0.0336 0.2179 -0.5540 +20756TIP3 H117660 8.942 7.010 23.049 0.4370 -0.8327 -1.2726 +20756TIP3 H217661 8.840 7.014 23.160 2.7053 0.8738 0.8508 +20757TIP3 OH217662 9.871 7.759 2.930 0.0170 -0.7193 0.0880 +20757TIP3 H117663 9.936 7.735 2.996 -0.1469 1.9232 1.3075 +20757TIP3 H217664 9.921 7.773 2.850 0.6664 -0.6443 0.5032 +20758TIP3 OH217665 11.625 11.419 1.070 -0.4317 -0.5132 -0.3616 +20758TIP3 H117666 11.694 11.434 1.135 0.1384 -1.4402 -0.7301 +20758TIP3 H217667 11.633 11.493 1.010 -0.6935 0.1327 0.3822 +20759TIP3 OH217668 2.863 0.071 21.899 0.0048 -0.1340 0.0006 +20759TIP3 H117669 2.926 0.142 21.888 0.1076 0.0323 1.4833 +20759TIP3 H217670 2.793 0.090 21.836 -0.7099 2.1276 1.3636 +20760TIP3 OH217671 9.045 10.090 20.138 -0.0952 0.0522 -0.2678 +20760TIP3 H117672 9.013 10.039 20.212 -0.0537 -0.8236 -0.8389 +20760TIP3 H217673 9.131 10.122 20.167 1.2061 -2.5872 -0.8904 +20761TIP3 OH217674 2.237 3.943 11.741 -0.2834 -0.0789 0.1353 +20761TIP3 H117675 2.169 4.003 11.772 0.0861 0.2631 0.2988 +20761TIP3 H217676 2.249 3.966 11.649 -0.0315 0.2057 0.2388 +20762TIP3 OH217677 7.288 3.295 13.165 -0.2053 0.1609 -0.5689 +20762TIP3 H117678 7.246 3.256 13.089 -0.6469 0.0005 -0.2523 +20762TIP3 H217679 7.363 3.238 13.183 0.4718 0.7541 -1.4575 +20763TIP3 OH217680 5.357 8.572 2.669 -0.1100 0.1513 0.0350 +20763TIP3 H117681 5.291 8.504 2.675 -0.7651 0.7915 0.1765 +20763TIP3 H217682 5.370 8.584 2.575 -0.0319 -0.1200 0.0084 +20764TIP3 OH217683 10.821 2.286 1.071 0.0880 -0.0866 -0.0207 +20764TIP3 H117684 10.902 2.335 1.054 -0.8058 1.1298 -0.9653 +20764TIP3 H217685 10.783 2.328 1.148 -0.7610 0.8630 -0.9278 +20765TIP3 OH217686 6.639 8.258 1.565 -0.0884 0.1857 -0.2761 +20765TIP3 H117687 6.634 8.281 1.658 0.6609 -0.2062 -0.1323 +20765TIP3 H217688 6.650 8.342 1.520 -0.7670 0.4059 -0.0422 +20766TIP3 OH217689 5.163 0.598 22.916 -0.0235 0.2733 -0.1206 +20766TIP3 H117690 5.104 0.663 22.878 0.3868 1.3040 0.9393 +20766TIP3 H217691 5.129 0.582 23.004 0.8131 0.2739 0.2121 +20767TIP3 OH217692 4.872 9.106 10.814 0.2985 1.2792 0.4100 +20767TIP3 H117693 4.830 9.032 10.857 -1.7600 1.5250 -1.0380 +20767TIP3 H217694 4.849 9.095 10.721 2.1565 2.3254 -0.2140 +20768TIP3 OH217695 0.914 7.080 0.003 -0.6070 0.2104 0.3440 +20768TIP3 H117696 0.927 7.024 0.080 -1.8436 -0.0845 0.3458 +20768TIP3 H217697 0.831 7.051 -0.035 -0.8466 1.4767 -0.1487 +20769TIP3 OH217698 3.011 5.945 22.869 -0.7659 -0.3689 -0.5103 +20769TIP3 H117699 3.074 5.973 22.802 0.7608 0.2983 1.1509 +20769TIP3 H217700 2.936 6.003 22.856 -0.9384 -0.8974 -2.2463 +20770TIP3 OH217701 6.263 1.417 22.651 0.1641 0.2148 0.2593 +20770TIP3 H117702 6.225 1.416 22.739 -2.2696 0.8041 -0.6820 +20770TIP3 H217703 6.231 1.498 22.612 1.8731 0.3679 -0.9325 +20771TIP3 OH217704 7.359 8.133 20.086 -0.5080 -0.5390 0.1459 +20771TIP3 H117705 7.302 8.062 20.056 -0.9787 0.3712 -1.2244 +20771TIP3 H217706 7.405 8.097 20.162 -1.3600 -2.0064 -0.0018 +20772TIP3 OH217707 3.325 3.649 20.997 0.0704 -0.2231 -0.0056 +20772TIP3 H117708 3.330 3.710 20.924 -0.8563 0.2059 0.2864 +20772TIP3 H217709 3.414 3.615 21.005 -0.2616 -2.1722 -2.9369 +20773TIP3 OH217710 3.202 3.496 2.842 -0.2018 0.1067 0.3774 +20773TIP3 H117711 3.271 3.537 2.790 0.5777 0.2937 1.4975 +20773TIP3 H217712 3.131 3.480 2.781 1.4489 -1.6430 -1.2441 +20774TIP3 OH217713 7.335 4.526 20.027 -0.6140 0.5150 -0.1952 +20774TIP3 H117714 7.347 4.579 19.948 -2.2316 1.5980 0.2482 +20774TIP3 H217715 7.356 4.436 19.999 1.6600 1.2607 -1.0874 +20775TIP3 OH217716 2.547 2.640 22.681 -0.5877 -0.6643 0.3364 +20775TIP3 H117717 2.626 2.686 22.711 1.3681 -1.6679 -2.7969 +20775TIP3 H217718 2.542 2.563 22.737 -0.0663 0.0117 1.3614 +20776TIP3 OH217719 9.081 4.048 22.457 0.2023 0.0216 0.0958 +20776TIP3 H117720 9.160 4.088 22.493 0.8113 0.8216 -1.9828 +20776TIP3 H217721 9.013 4.115 22.467 -0.3588 -0.7577 2.1108 +20777TIP3 OH217722 11.036 3.416 12.782 -0.0939 -0.1236 -0.2635 +20777TIP3 H117723 11.030 3.347 12.716 -0.9918 -0.5359 0.2199 +20777TIP3 H217724 11.130 3.428 12.796 0.1020 -1.7315 0.1090 +20778TIP3 OH217725 2.417 3.609 3.798 0.3190 -0.0910 0.4454 +20778TIP3 H117726 2.466 3.541 3.845 -1.2550 -2.5173 -1.1460 +20778TIP3 H217727 2.356 3.644 3.863 2.2057 1.0310 1.7106 +20779TIP3 OH217728 0.039 5.595 22.532 0.4564 0.0813 -0.1384 +20779TIP3 H117729 0.079 5.619 22.449 2.0201 1.9027 1.0616 +20779TIP3 H217730 0.112 5.594 22.595 -0.8893 0.2375 1.5034 +20780TIP3 OH217731 5.346 4.248 21.965 -0.8241 -0.0634 0.5156 +20780TIP3 H117732 5.356 4.343 21.969 -1.0130 -0.0682 1.3466 +20780TIP3 H217733 5.435 4.214 21.975 -0.5702 0.0340 -1.1518 +20781TIP3 OH217734 1.284 5.746 21.340 -0.8989 0.1059 -0.4068 +20781TIP3 H117735 1.217 5.704 21.394 -1.0936 0.4845 -0.3538 +20781TIP3 H217736 1.299 5.684 21.269 -0.5256 -0.4698 0.1666 +20782TIP3 OH217737 9.573 9.927 1.483 -0.2470 0.2793 0.3595 +20782TIP3 H117738 9.532 9.937 1.570 1.0663 3.5456 0.7660 +20782TIP3 H217739 9.654 9.880 1.500 0.4407 1.6795 1.1206 +20783TIP3 OH217740 7.728 6.078 21.806 0.2655 -0.2302 -0.1123 +20783TIP3 H117741 7.644 6.049 21.771 0.0781 -0.3141 0.4066 +20783TIP3 H217742 7.706 6.128 21.885 0.6151 0.7835 -0.6285 +20784TIP3 OH217743 1.266 4.099 21.033 0.3021 -0.1406 -0.8007 +20784TIP3 H117744 1.212 4.107 20.955 -0.9633 1.3490 0.1463 +20784TIP3 H217745 1.289 4.189 21.056 -0.0508 -0.4520 0.9786 +20785TIP3 OH217746 5.510 5.639 21.167 0.2906 -0.3723 0.5087 +20785TIP3 H117747 5.512 5.683 21.253 -1.2903 0.3003 0.2349 +20785TIP3 H217748 5.602 5.629 21.143 0.7546 2.4827 0.7764 +20786TIP3 OH217749 7.578 10.375 1.249 -0.6660 -0.3121 -0.1505 +20786TIP3 H117750 7.513 10.353 1.315 0.4165 -1.9746 0.4281 +20786TIP3 H217751 7.529 10.380 1.167 -1.6623 -0.5136 0.4225 +20787TIP3 OH217752 3.784 7.889 21.959 0.6030 -0.1532 0.1283 +20787TIP3 H117753 3.781 7.916 21.868 1.8002 -0.6110 -0.0728 +20787TIP3 H217754 3.748 7.800 21.960 -1.0416 0.4801 0.4015 +20788TIP3 OH217755 10.202 3.933 21.191 0.1345 -0.2959 0.0221 +20788TIP3 H117756 10.171 3.843 21.192 -2.0311 0.3804 -1.0665 +20788TIP3 H217757 10.198 3.959 21.099 0.2628 1.0676 0.3805 +20789TIP3 OH217758 3.767 5.521 22.299 -0.5746 0.3238 -0.3817 +20789TIP3 H117759 3.728 5.440 22.265 -0.3022 0.7219 -1.6847 +20789TIP3 H217760 3.820 5.554 22.227 0.3703 0.9871 0.5947 +20790TIP3 OH217761 7.681 6.034 0.682 -0.0859 -0.1653 0.1552 +20790TIP3 H117762 7.739 5.983 0.625 0.6132 -0.1297 0.8268 +20790TIP3 H217763 7.709 6.012 0.771 -1.4919 -0.5976 0.5178 +20791TIP3 OH217764 2.121 0.687 19.243 -0.3482 0.2302 -0.0279 +20791TIP3 H117765 2.177 0.765 19.238 0.0977 -0.1535 -1.2868 +20791TIP3 H217766 2.035 0.719 19.216 -0.3707 0.4616 0.3015 +20792TIP3 OH217767 1.197 10.542 0.407 -0.0436 0.2296 0.0749 +20792TIP3 H117768 1.151 10.532 0.324 1.7395 0.6127 -1.0055 +20792TIP3 H217769 1.282 10.499 0.393 0.7019 1.2228 1.3329 +20793TIP3 OH217770 8.164 10.015 3.246 -0.0235 -0.0821 -0.3190 +20793TIP3 H117771 8.076 10.054 3.250 0.0640 0.1274 -0.3779 +20793TIP3 H217772 8.218 10.085 3.208 0.1385 -0.2607 -0.4166 +20794TIP3 OH217773 4.775 2.042 0.986 -1.0529 0.1138 0.8059 +20794TIP3 H117774 4.826 2.045 0.905 1.6262 0.5062 2.3720 +20794TIP3 H217775 4.796 1.957 1.025 -2.6703 -0.2687 0.9105 +20795TIP3 OH217776 6.591 6.021 23.420 -0.1821 0.2801 0.2587 +20795TIP3 H117777 6.520 5.985 23.473 2.1418 -1.3731 2.4774 +20795TIP3 H217778 6.590 5.969 23.340 -0.3749 -0.9026 1.0180 +20796TIP3 OH217779 1.328 8.133 19.924 0.1008 0.3735 -0.0089 +20796TIP3 H117780 1.318 8.170 20.012 -0.1067 -2.3433 1.2087 +20796TIP3 H217781 1.242 8.099 19.902 0.1664 0.9872 -1.2766 +20797TIP3 OH217782 5.228 4.234 2.383 -0.3987 -0.2610 0.0500 +20797TIP3 H117783 5.161 4.173 2.354 -1.2635 1.0219 -0.7456 +20797TIP3 H217784 5.187 4.320 2.376 1.6303 0.6693 -1.4208 +20798TIP3 OH217785 11.128 7.228 10.136 0.2362 -0.2249 -0.5701 +20798TIP3 H117786 11.099 7.143 10.102 -0.4010 -1.1307 2.0098 +20798TIP3 H217787 11.196 7.256 10.075 -1.6200 -1.0760 -3.2437 +20799TIP3 OH217788 8.225 0.627 0.148 0.0185 0.1407 -0.4058 +20799TIP3 H117789 8.202 0.675 0.069 -0.9869 -0.7767 -0.6972 +20799TIP3 H217790 8.165 0.661 0.215 -1.0377 -0.9959 -0.7310 +20800TIP3 OH217791 11.417 4.011 2.873 -0.1109 -0.3082 0.5766 +20800TIP3 H117792 11.389 4.029 2.783 -0.3946 -3.8675 -0.2179 +20800TIP3 H217793 11.337 3.980 2.916 0.3636 -0.1132 1.6057 +20801TIP3 OH217794 7.707 11.103 2.966 -0.1693 -0.2778 -0.2264 +20801TIP3 H117795 7.773 11.053 2.919 1.9769 -0.0329 2.2980 +20801TIP3 H217796 7.724 11.194 2.942 -1.6637 -0.3846 -1.9219 +20802TIP3 OH217797 9.396 4.318 23.223 -0.3192 0.0529 0.2721 +20802TIP3 H117798 9.486 4.291 23.201 -0.3980 0.7650 -1.0357 +20802TIP3 H217799 9.369 4.372 23.149 -1.6426 0.2975 0.9101 +20803TIP3 OH217800 7.780 1.817 12.429 -0.0499 -0.4273 -0.0176 +20803TIP3 H117801 7.865 1.775 12.438 0.0386 -0.4931 -1.0709 +20803TIP3 H217802 7.751 1.795 12.340 -1.0065 -0.1207 0.2057 +20804TIP3 OH217803 0.166 11.644 20.587 -0.4775 -0.1276 -0.3819 +20804TIP3 H117804 0.215 11.601 20.516 0.7103 0.5040 0.0154 +20804TIP3 H217805 0.202 11.733 20.589 -0.7115 -0.0483 0.8034 +20805TIP3 OH217806 3.502 2.504 9.098 0.5482 0.3811 0.7076 +20805TIP3 H117807 3.543 2.548 9.172 0.5147 2.4894 -0.4448 +20805TIP3 H217808 3.511 2.566 9.025 0.7349 -1.6574 -1.1230 +20806TIP3 OH217809 3.391 5.920 0.823 0.0100 0.0288 0.2979 +20806TIP3 H117810 3.297 5.921 0.844 -0.5373 -0.2783 -1.9048 +20806TIP3 H217811 3.400 5.851 0.758 1.5302 1.0145 -0.5823 +20807TIP3 OH217812 1.311 8.029 22.497 -0.4193 -0.1937 -0.1272 +20807TIP3 H117813 1.236 8.044 22.439 -1.5333 2.0486 1.7431 +20807TIP3 H217814 1.272 8.021 22.585 1.5175 0.8932 0.8888 +20808TIP3 OH217815 9.395 5.924 3.477 -0.2508 0.1099 -0.0982 +20808TIP3 H117816 9.427 6.010 3.450 0.2083 0.4444 1.4223 +20808TIP3 H217817 9.473 5.869 3.481 -0.0412 0.4582 1.8730 +20809TIP3 OH217818 2.144 3.791 8.772 0.1463 -0.5093 0.1971 +20809TIP3 H117819 2.226 3.821 8.811 0.1747 -0.0715 -0.2011 +20809TIP3 H217820 2.150 3.816 8.680 -0.5465 -0.2348 0.2213 +20810TIP3 OH217821 0.231 10.183 20.874 -0.3621 -0.0716 -0.0361 +20810TIP3 H117822 0.224 10.276 20.898 0.3951 0.1300 -0.5599 +20810TIP3 H217823 0.160 10.169 20.811 0.3627 0.5182 -1.0162 +20811TIP3 OH217824 7.099 6.112 23.222 -0.5753 0.3962 -0.0069 +20811TIP3 H117825 7.005 6.094 23.216 -0.5253 -0.1409 0.6347 +20811TIP3 H217826 7.139 6.025 23.226 -0.0564 0.6256 -0.2345 +20812TIP3 OH217827 3.751 9.878 0.515 -0.1182 0.2224 0.2808 +20812TIP3 H117828 3.774 9.817 0.586 -1.1555 0.1747 0.5863 +20812TIP3 H217829 3.813 9.857 0.445 -0.0863 -0.7992 0.5974 +20813TIP3 OH217830 1.672 9.618 0.496 0.1491 0.0328 -0.0753 +20813TIP3 H117831 1.595 9.642 0.444 0.8197 -0.4365 -1.3271 +20813TIP3 H217832 1.746 9.654 0.447 0.7410 0.7158 1.2456 +20814TIP3 OH217833 2.014 1.270 3.146 0.0335 -0.0148 -0.0031 +20814TIP3 H117834 1.937 1.230 3.106 -1.6392 -1.0311 3.7595 +20814TIP3 H217835 2.069 1.196 3.172 0.9229 0.5712 -0.1779 +20815TIP3 OH217836 7.018 2.327 2.414 -0.4989 -0.3343 0.1107 +20815TIP3 H117837 7.076 2.261 2.452 -1.1737 -0.8821 0.2092 +20815TIP3 H217838 6.982 2.286 2.336 -1.0416 -0.1457 0.2546 +20816TIP3 OH217839 11.467 8.621 2.202 0.3992 0.1594 -0.5861 +20816TIP3 H117840 11.505 8.694 2.250 1.4555 0.4973 -1.8703 +20816TIP3 H217841 11.380 8.609 2.241 -1.3120 4.3533 -2.4259 +20817TIP3 OH217842 10.625 11.149 21.236 0.4121 -0.0304 0.1714 +20817TIP3 H117843 10.632 11.111 21.323 -1.4651 -0.0315 0.3728 +20817TIP3 H217844 10.560 11.219 21.246 1.9838 1.6316 -0.7105 +20818TIP3 OH217845 4.686 4.601 1.370 0.3147 0.1116 -0.0421 +20818TIP3 H117846 4.722 4.516 1.342 1.2265 0.2910 0.5378 +20818TIP3 H217847 4.709 4.661 1.299 -0.2954 -0.1110 -0.4348 +20819TIP3 OH217848 6.676 8.780 3.342 0.3609 -0.2882 0.0198 +20819TIP3 H117849 6.702 8.779 3.250 0.1224 1.3531 -0.0903 +20819TIP3 H217850 6.600 8.722 3.345 0.5882 -0.6468 -0.7457 +20820TIP3 OH217851 5.983 8.457 1.725 0.6062 -0.1823 -0.1639 +20820TIP3 H117852 5.991 8.422 1.813 3.5975 0.4058 -0.0951 +20820TIP3 H217853 5.929 8.393 1.678 -1.6245 -0.1666 2.1808 +20821TIP3 OH217854 10.304 5.800 23.532 -0.4559 0.0512 -0.5097 +20821TIP3 H117855 10.392 5.764 23.515 -2.0796 -3.9361 -1.6097 +20821TIP3 H217856 10.285 5.774 23.622 -0.4916 1.1112 -0.1954 +20822TIP3 OH217857 11.340 5.191 3.516 -0.0002 0.2563 -0.4432 +20822TIP3 H117858 11.386 5.274 3.502 0.6598 -0.1401 -0.6586 +20822TIP3 H217859 11.374 5.133 3.448 0.3310 -0.5153 0.3610 +20823TIP3 OH217860 4.810 8.968 0.965 0.0965 0.0545 -0.2161 +20823TIP3 H117861 4.879 8.941 0.905 -1.8640 0.1186 -2.6518 +20823TIP3 H217862 4.821 9.063 0.974 0.4429 0.0336 -0.4154 +20824TIP3 OH217863 5.558 4.084 21.970 0.6063 0.0343 0.2922 +20824TIP3 H117864 5.638 4.107 21.922 1.0938 -1.7746 0.1606 +20824TIP3 H217865 5.589 4.041 22.049 -0.2306 -1.0969 0.0288 +20825TIP3 OH217866 9.691 9.018 20.453 0.0850 0.4410 -0.1994 +20825TIP3 H117867 9.690 9.058 20.367 0.8049 -0.1234 -0.4780 +20825TIP3 H217868 9.627 8.946 20.448 -2.1767 2.2622 0.6857 +20826TIP3 OH217869 6.746 10.161 1.890 -0.0994 0.5153 0.5405 +20826TIP3 H117870 6.651 10.168 1.876 -0.0201 0.8094 0.1319 +20826TIP3 H217871 6.777 10.251 1.882 0.5070 0.1717 -1.4845 +20827TIP3 OH217872 3.153 7.526 22.035 -0.3233 -0.5358 -0.4167 +20827TIP3 H117873 3.085 7.461 22.053 1.0061 -1.0989 3.5090 +20827TIP3 H217874 3.234 7.474 22.030 0.5989 0.6354 1.5068 +20828TIP3 OH217875 2.554 4.330 21.950 0.3677 0.5349 -0.2314 +20828TIP3 H117876 2.571 4.236 21.950 -2.0231 0.0115 -1.7373 +20828TIP3 H217877 2.564 4.356 21.859 1.1011 1.7946 0.1907 +20829TIP3 OH217878 2.015 9.717 20.749 -0.1722 -0.3558 0.3965 +20829TIP3 H117879 2.110 9.709 20.747 -0.0919 0.5289 0.1897 +20829TIP3 H217880 1.995 9.749 20.837 -0.1711 0.5478 0.0807 +20830TIP3 OH217881 7.676 1.283 2.928 -0.2419 -0.5256 0.0746 +20830TIP3 H117882 7.701 1.191 2.920 -1.2824 -0.7018 -2.1706 +20830TIP3 H217883 7.600 1.282 2.986 1.0461 -0.7595 1.8223 +20831TIP3 OH217884 6.088 2.477 22.861 -0.4453 -0.1181 -0.3553 +20831TIP3 H117885 6.154 2.544 22.880 -0.9034 -0.1766 1.6422 +20831TIP3 H217886 6.009 2.509 22.904 -1.3190 -0.8148 -1.3931 +20832TIP3 OH217887 11.555 4.920 23.323 0.4826 0.3774 0.1798 +20832TIP3 H117888 11.591 4.865 23.253 -0.0378 -0.4981 0.6008 +20832TIP3 H217889 11.597 5.005 23.309 0.0344 0.3697 -1.5028 +20833TIP3 OH217890 5.764 3.996 20.880 -0.1685 -0.7998 -0.3564 +20833TIP3 H117891 5.772 4.064 20.947 0.6088 -1.5410 0.3279 +20833TIP3 H217892 5.854 3.982 20.849 -0.3683 -1.2842 -0.7306 +20834TIP3 OH217893 8.367 9.521 3.357 -0.3667 0.0164 0.6564 +20834TIP3 H117894 8.327 9.560 3.279 0.2452 -1.0538 -0.2297 +20834TIP3 H217895 8.323 9.563 3.430 -0.6981 1.3363 -0.2570 +20835TIP3 OH217896 1.897 8.931 20.006 0.0241 -0.1814 0.4573 +20835TIP3 H117897 1.935 9.001 19.953 -1.2334 0.5720 0.4954 +20835TIP3 H217898 1.897 8.855 19.948 -0.2150 0.3249 -0.2240 +20836TIP3 OH217899 2.353 11.379 1.213 0.6092 -0.0237 0.1311 +20836TIP3 H117900 2.416 11.349 1.147 1.2035 1.8652 -0.2220 +20836TIP3 H217901 2.407 11.396 1.290 0.1157 -0.8658 0.6818 +20837TIP3 OH217902 2.844 5.758 20.753 -0.1534 -1.0433 -0.0283 +20837TIP3 H117903 2.765 5.716 20.787 -1.5858 1.4735 0.0386 +20837TIP3 H217904 2.912 5.737 20.817 -0.6877 -3.3787 -0.1566 +20838TIP3 OH217905 8.965 7.586 2.700 0.1965 -0.3206 -0.1961 +20838TIP3 H117906 8.978 7.491 2.693 -0.9349 -0.4677 -0.5493 +20838TIP3 H217907 8.878 7.595 2.739 0.5392 0.5807 0.3978 +20839TIP3 OH217908 8.138 3.728 23.061 -0.5427 -0.4434 -0.1535 +20839TIP3 H117909 8.182 3.645 23.079 0.2097 -0.0347 -0.1016 +20839TIP3 H217910 8.070 3.734 23.128 -2.1380 -2.0924 -1.4934 +20840TIP3 OH217911 1.887 7.150 22.149 0.5820 0.1075 -0.2926 +20840TIP3 H117912 1.970 7.103 22.154 1.0236 0.9746 1.9333 +20840TIP3 H217913 1.844 7.131 22.232 -1.3768 -0.1339 -1.3054 +20841TIP3 OH217914 6.364 8.782 19.608 0.5649 0.3471 -0.2860 +20841TIP3 H117915 6.437 8.841 19.592 -0.7966 1.8465 -1.2748 +20841TIP3 H217916 6.340 8.749 19.522 -0.1316 0.1370 -0.0198 +20842TIP3 OH217917 7.208 2.895 9.608 -0.2722 0.2923 0.0502 +20842TIP3 H117918 7.280 2.900 9.670 0.3746 -0.2009 -0.6473 +20842TIP3 H217919 7.200 2.801 9.588 -0.9299 0.3710 -0.0846 +20843TIP3 OH217920 1.729 8.948 23.057 0.4455 0.2606 0.3058 +20843TIP3 H117921 1.658 9.005 23.028 0.2012 -0.2079 -0.0229 +20843TIP3 H217922 1.736 8.965 23.151 -1.4079 -1.0891 0.7323 +20844TIP3 OH217923 3.960 10.432 23.371 0.2785 -0.0538 0.5505 +20844TIP3 H117924 4.003 10.509 23.407 0.2349 0.9959 -1.4892 +20844TIP3 H217925 3.903 10.400 23.441 0.3982 1.6999 1.4769 +20845TIP3 OH217926 3.884 9.220 2.949 -0.2284 -0.0498 -0.0955 +20845TIP3 H117927 3.963 9.175 2.979 0.4911 1.8855 1.1069 +20845TIP3 H217928 3.819 9.201 3.016 -0.7367 -1.3588 -0.9117 +20846TIP3 OH217929 6.418 1.871 22.675 0.0848 0.0390 0.8284 +20846TIP3 H117930 6.471 1.941 22.712 0.0148 0.2477 0.5399 +20846TIP3 H217931 6.400 1.812 22.748 0.6907 -0.0151 0.9325 +20847TIP3 OH217932 7.541 8.404 0.766 0.1147 -0.0009 -0.4720 +20847TIP3 H117933 7.601 8.336 0.738 0.6009 0.4892 -0.6346 +20847TIP3 H217934 7.594 8.484 0.768 0.1423 -0.0109 1.9318 +20848TIP3 OH217935 4.352 4.661 3.911 0.3653 -0.1367 -0.0105 +20848TIP3 H117936 4.292 4.713 3.858 0.4112 1.8312 1.7436 +20848TIP3 H217937 4.439 4.687 3.882 0.4194 -1.2864 -0.9662 +20849TIP3 OH217938 0.942 6.117 21.487 -0.2873 -1.0539 -0.3075 +20849TIP3 H117939 0.984 6.035 21.510 0.2514 -0.5746 0.4864 +20849TIP3 H217940 0.948 6.171 21.567 -1.6336 -0.6473 -0.4447 +20850TIP3 OH217941 4.350 3.134 2.719 -0.7157 -0.4832 0.3339 +20850TIP3 H117942 4.426 3.182 2.752 -0.4590 -1.0525 0.5779 +20850TIP3 H217943 4.288 3.202 2.693 0.1180 -0.0070 -0.4446 +20851TIP3 OH217944 9.734 3.995 12.222 -0.0316 0.1745 0.3626 +20851TIP3 H117945 9.658 3.949 12.188 -1.1030 0.2858 2.4062 +20851TIP3 H217946 9.752 4.064 12.159 -3.4213 1.9293 1.0960 +20852TIP3 OH217947 5.033 -0.022 3.162 -0.4654 0.0523 0.6207 +20852TIP3 H117948 5.107 0.029 3.129 -2.3613 2.0898 -0.6518 +20852TIP3 H217949 5.018 0.012 3.250 -0.6420 0.4784 0.4256 +20853TIP3 OH217950 1.376 6.866 18.980 -0.2438 0.6051 0.3706 +20853TIP3 H117951 1.327 6.936 19.023 2.1120 3.6729 -1.5121 +20853TIP3 H217952 1.346 6.869 18.889 1.7680 1.1063 -0.3228 +20854TIP3 OH217953 7.641 2.665 1.771 -0.6249 0.1007 0.1882 +20854TIP3 H117954 7.676 2.579 1.791 1.2377 0.4368 -1.4097 +20854TIP3 H217955 7.657 2.717 1.851 -2.9001 -1.2541 1.6507 +20855TIP3 OH217956 8.394 8.447 12.490 0.1298 0.4212 -0.4675 +20855TIP3 H117957 8.320 8.460 12.550 -0.3399 0.8698 -1.1197 +20855TIP3 H217958 8.402 8.352 12.481 -0.7016 0.3685 -0.7698 +20856TIP3 OH217959 10.852 8.019 19.425 0.4131 0.3110 0.1109 +20856TIP3 H117960 10.832 7.951 19.490 0.4155 -0.4845 -0.7055 +20856TIP3 H217961 10.774 8.024 19.370 0.4458 0.9220 0.1095 +20857TIP3 OH217962 4.626 1.614 13.183 -0.2769 0.0776 -0.2860 +20857TIP3 H117963 4.576 1.543 13.145 1.0662 -0.6563 -0.7239 +20857TIP3 H217964 4.612 1.688 13.124 -0.7300 -0.1489 -0.4645 +20858TIP3 OH217965 1.275 0.127 4.223 0.4413 -0.2308 0.0132 +20858TIP3 H117966 1.340 0.106 4.289 -0.9630 -0.2429 1.4574 +20858TIP3 H217967 1.236 0.209 4.253 -0.7930 -0.6668 -0.3226 +20859TIP3 OH217968 3.820 1.620 0.657 0.3954 0.3156 -0.3830 +20859TIP3 H117969 3.741 1.625 0.711 1.1334 -0.1187 0.7842 +20859TIP3 H217970 3.830 1.708 0.620 0.2039 0.8015 0.6883 +20860TIP3 OH217971 2.452 1.025 22.915 -0.6615 -0.0608 0.5056 +20860TIP3 H117972 2.449 0.937 22.878 -1.4903 0.3375 -0.4134 +20860TIP3 H217973 2.360 1.054 22.916 -0.3656 0.9031 0.5330 +20861TIP3 OH217974 6.345 6.809 20.512 -0.2106 0.1646 0.1909 +20861TIP3 H117975 6.324 6.819 20.604 -2.9994 3.0366 -0.5833 +20861TIP3 H217976 6.412 6.876 20.495 0.2569 -0.3197 0.0761 +20862TIP3 OH217977 0.196 4.875 1.522 0.4316 0.1129 -0.1051 +20862TIP3 H117978 0.209 4.955 1.471 0.4612 0.6559 0.7378 +20862TIP3 H217979 0.284 4.846 1.545 0.4110 -0.0403 -0.2159 +20863TIP3 OH217980 9.189 9.647 1.682 -0.1728 0.5984 0.1986 +20863TIP3 H117981 9.120 9.598 1.638 -0.2319 0.9371 -0.0883 +20863TIP3 H217982 9.143 9.704 1.743 -0.1056 0.3099 0.5230 +20864TIP3 OH217983 9.406 7.204 11.291 0.0276 0.2563 0.1746 +20864TIP3 H117984 9.329 7.256 11.270 0.3375 1.7546 2.3673 +20864TIP3 H217985 9.379 7.113 11.279 -2.5119 0.6720 2.1230 +20865TIP3 OH217986 4.704 6.687 3.180 -0.2581 0.6438 -0.7434 +20865TIP3 H117987 4.750 6.694 3.097 2.6628 1.8654 0.8373 +20865TIP3 H217988 4.730 6.602 3.215 0.1442 0.9872 -0.1980 +20866TIP3 OH217989 4.920 0.972 22.076 -0.8505 -0.4429 0.0929 +20866TIP3 H117990 4.890 1.059 22.050 -0.3699 -0.2066 0.3106 +20866TIP3 H217991 4.903 0.969 22.171 -0.2133 -0.3095 0.2175 +20867TIP3 OH217992 7.984 5.414 20.253 0.1548 0.1307 -0.2996 +20867TIP3 H117993 7.928 5.473 20.303 1.2233 0.6436 0.3270 +20867TIP3 H217994 8.067 5.462 20.244 0.4200 -0.5080 -1.4153 +20868TIP3 OH217995 4.660 0.953 2.399 0.1877 -0.7624 0.3184 +20868TIP3 H117996 4.632 1.040 2.426 -3.4151 -2.2682 1.9776 +20868TIP3 H217997 4.722 0.926 2.467 1.9522 0.6848 -0.6230 +20869TIP3 OH217998 1.482 1.992 3.493 -0.1522 -0.5155 -0.3087 +20869TIP3 H117999 1.471 1.942 3.412 -1.4456 -0.3477 -0.2594 +20869TIP3 H218000 1.393 2.021 3.516 0.3813 0.6581 0.3953 +20870TIP3 OH218001 8.253 0.627 23.233 -0.2029 -0.0570 -0.2318 +20870TIP3 H118002 8.196 0.584 23.170 -2.3910 0.4577 1.2843 +20870TIP3 H218003 8.341 0.602 23.207 -1.0654 -0.6518 -2.8650 +20871TIP3 OH218004 4.275 10.003 12.017 -0.5259 0.5980 -0.2444 +20871TIP3 H118005 4.275 9.914 12.053 -1.0870 0.9342 0.6126 +20871TIP3 H218006 4.183 10.027 12.013 -0.6415 0.0985 -3.2253 +20872TIP3 OH218007 9.987 5.385 11.526 0.5194 -0.3413 -0.0930 +20872TIP3 H118008 9.981 5.460 11.466 0.9722 -1.3016 -1.3717 +20872TIP3 H218009 10.071 5.345 11.506 0.6721 -0.7169 1.1905 +20873TIP3 OH218010 4.705 4.089 0.623 0.2236 0.5046 -0.5687 +20873TIP3 H118011 4.754 4.045 0.693 0.5317 0.8032 -0.5945 +20873TIP3 H218012 4.624 4.118 0.664 0.3200 0.5101 -0.3823 +20874TIP3 OH218013 0.409 1.400 3.039 -0.3082 -0.4107 0.0800 +20874TIP3 H118014 0.342 1.387 2.971 -0.6670 -1.2983 0.5908 +20874TIP3 H218015 0.489 1.361 3.001 -0.3924 -0.4860 -0.0224 +20875TIP3 OH218016 11.703 5.042 22.949 1.1838 -0.2426 -0.1308 +20875TIP3 H118017 11.630 5.044 22.886 1.5027 0.8406 -0.4967 +20875TIP3 H218018 11.703 4.953 22.983 0.0799 -0.4399 -0.5910 +20876TIP3 OH218019 8.240 1.557 22.578 -0.1051 0.1065 0.4387 +20876TIP3 H118020 8.261 1.610 22.501 0.6982 1.0252 1.2769 +20876TIP3 H218021 8.283 1.473 22.562 -0.6948 -0.0306 -0.5152 +20877TIP3 OH218022 6.357 3.710 20.199 -0.1938 0.3137 -0.1830 +20877TIP3 H118023 6.360 3.644 20.129 -1.6083 0.8627 -0.7954 +20877TIP3 H218024 6.430 3.769 20.180 0.2949 -0.3347 -0.3707 +20878TIP3 OH218025 3.530 8.885 22.289 0.4914 0.3010 0.2361 +20878TIP3 H118026 3.480 8.844 22.360 -1.3857 0.0022 -1.1836 +20878TIP3 H218027 3.521 8.825 22.215 1.9560 0.8573 -0.4346 +20879TIP3 OH218028 9.638 2.723 9.864 0.0175 -0.5616 -0.1048 +20879TIP3 H118029 9.703 2.779 9.822 -0.6788 -1.2769 -2.2567 +20879TIP3 H218030 9.689 2.661 9.915 0.8256 2.7386 3.6265 +20880TIP3 OH218031 7.192 2.561 2.246 -0.3457 -0.0851 0.0265 +20880TIP3 H118032 7.118 2.510 2.214 -0.2200 0.7958 -1.7944 +20880TIP3 H218033 7.211 2.623 2.176 2.0575 -0.2024 0.4716 +20881TIP3 OH218034 8.465 2.009 14.634 0.1749 0.4088 0.0573 +20881TIP3 H118035 8.511 2.051 14.561 0.4447 -0.9830 -0.5964 +20881TIP3 H218036 8.427 1.930 14.597 -0.5811 0.2101 1.1964 +20882TIP3 OH218037 11.423 4.137 20.583 -0.0125 -0.2480 -0.1441 +20882TIP3 H118038 11.383 4.191 20.651 -0.7264 1.1103 -1.5635 +20882TIP3 H218039 11.490 4.194 20.544 -0.5021 -0.5162 -1.4148 +20883TIP3 OH218040 5.082 8.148 0.131 0.6551 -0.1454 0.6703 +20883TIP3 H118041 5.086 8.234 0.089 -1.2343 -0.7755 -1.0090 +20883TIP3 H218042 5.094 8.166 0.224 0.8814 1.8656 0.3085 +20884TIP3 OH218043 8.592 5.833 1.922 0.1269 -0.1591 0.4560 +20884TIP3 H118044 8.639 5.906 1.882 -0.0139 0.3518 1.1994 +20884TIP3 H218045 8.646 5.756 1.904 -0.4528 -0.1285 -1.6133 +20885TIP3 OH218046 8.891 9.739 21.956 -0.1487 -0.1850 -0.5627 +20885TIP3 H118047 8.933 9.787 21.885 1.8781 -2.1714 -0.8271 +20885TIP3 H218048 8.919 9.786 22.035 1.6631 -0.7502 -0.8215 +20886TIP3 OH218049 9.653 1.445 1.948 0.4678 -0.3686 0.0497 +20886TIP3 H118050 9.587 1.376 1.939 0.1723 -0.1429 0.4286 +20886TIP3 H218051 9.668 1.476 1.859 -0.1157 -0.2615 -0.0145 +20887TIP3 OH218052 9.225 1.485 15.189 -0.6825 0.1504 0.2741 +20887TIP3 H118053 9.204 1.461 15.098 -1.5418 0.6219 0.3406 +20887TIP3 H218054 9.313 1.523 15.183 -1.0983 1.0354 -0.5213 +20888TIP3 OH218055 7.153 8.627 23.190 -0.3897 0.2669 0.2826 +20888TIP3 H118056 7.176 8.633 23.283 0.3893 0.1642 0.1091 +20888TIP3 H218057 7.213 8.561 23.155 -0.2607 0.7417 -0.4178 +20889TIP3 OH218058 9.829 6.768 3.026 -0.3104 0.9840 -0.1089 +20889TIP3 H118059 9.883 6.707 3.076 -1.7184 -1.6064 -1.5002 +20889TIP3 H218060 9.827 6.731 2.938 -0.9681 3.3050 -1.1419 +20890TIP3 OH218061 1.889 8.631 22.436 -0.1318 0.1843 0.3906 +20890TIP3 H118062 1.979 8.599 22.437 -0.6502 -1.4040 -0.7419 +20890TIP3 H218063 1.870 8.647 22.344 -0.7936 1.2420 0.6834 +20891TIP3 OH218064 3.661 5.069 20.563 -0.3801 0.0964 0.1094 +20891TIP3 H118065 3.650 5.037 20.473 -1.3574 -1.1797 0.6518 +20891TIP3 H218066 3.638 5.162 20.558 0.0873 0.1675 -1.0500 +20892TIP3 OH218067 7.166 7.029 3.661 0.1327 0.2221 -0.2127 +20892TIP3 H118068 7.241 6.980 3.628 0.9896 1.8346 -0.7727 +20892TIP3 H218069 7.097 7.014 3.597 -0.1724 -1.5428 0.4797 +20893TIP3 OH218070 1.955 5.959 23.139 0.4652 -0.3743 -0.1745 +20893TIP3 H118071 2.015 6.013 23.191 -0.4386 -1.5511 2.2742 +20893TIP3 H218072 2.012 5.908 23.082 1.5881 0.3803 0.2315 +20894TIP3 OH218073 1.248 4.155 2.023 -0.3058 0.1986 0.2874 +20894TIP3 H118074 1.196 4.116 2.093 0.9214 -0.8724 0.6312 +20894TIP3 H218075 1.183 4.188 1.961 -1.4046 -1.7314 0.3429 +20895TIP3 OH218076 0.960 5.678 12.214 -0.2179 -0.5146 0.4724 +20895TIP3 H118077 0.942 5.628 12.294 -2.0620 1.6581 1.5278 +20895TIP3 H218078 0.960 5.612 12.145 -0.3257 -2.2464 2.0351 +20896TIP3 OH218079 10.805 4.766 3.802 -0.1456 0.0887 -0.0408 +20896TIP3 H118080 10.828 4.856 3.779 -0.4193 0.7571 2.0464 +20896TIP3 H218081 10.716 4.754 3.767 -0.0168 0.5279 -0.5326 +20897TIP3 OH218082 7.562 11.397 19.447 -0.5843 0.2418 -0.1744 +20897TIP3 H118083 7.539 11.475 19.499 -2.1181 1.3138 -2.3140 +20897TIP3 H218084 7.657 11.392 19.454 -0.5889 1.3179 1.3534 +20898TIP3 OH218085 0.041 2.513 20.449 -0.3481 -0.2786 -0.2556 +20898TIP3 H118086 0.037 2.608 20.464 0.0553 -0.2300 -0.4262 +20898TIP3 H218087 -0.044 2.480 20.476 -0.7029 0.2153 -0.7491 +20899TIP3 OH218088 3.643 2.964 14.671 0.1884 -0.8527 -0.6026 +20899TIP3 H118089 3.643 2.895 14.738 1.3382 0.3508 0.7016 +20899TIP3 H218090 3.731 3.000 14.674 -0.5006 0.9572 -0.9673 +20900TIP3 OH218091 9.579 8.754 21.616 0.1528 0.1105 0.0011 +20900TIP3 H118092 9.519 8.788 21.549 1.5381 1.1994 -0.7255 +20900TIP3 H218093 9.627 8.684 21.572 -0.4568 -0.6740 0.5456 +20901TIP3 OH218094 6.513 6.923 22.440 -1.0490 0.1725 0.1154 +20901TIP3 H118095 6.507 6.976 22.361 -0.2959 0.1268 0.0189 +20901TIP3 H218096 6.439 6.952 22.494 -0.3613 1.7305 0.3010 +20902TIP3 OH218097 4.654 7.170 4.104 0.1053 -0.0790 -0.0805 +20902TIP3 H118098 4.701 7.239 4.150 3.2719 -3.4142 2.2631 +20902TIP3 H218099 4.691 7.171 4.016 -0.2995 1.4799 -0.2609 +20903TIP3 OH218100 11.630 1.233 8.828 0.1251 0.3053 0.3041 +20903TIP3 H118101 11.694 1.304 8.821 -2.3407 2.6962 0.1105 +20903TIP3 H218102 11.617 1.221 8.922 -0.2463 0.8986 0.3302 +20904TIP3 OH218103 3.690 4.432 0.194 -0.1639 0.4159 0.9277 +20904TIP3 H118104 3.663 4.419 0.285 0.5254 -1.4856 0.9039 +20904TIP3 H218105 3.769 4.378 0.184 -1.2218 -0.8927 -1.2522 +20905TIP3 OH218106 10.687 6.048 23.573 -0.1073 0.5700 -0.2709 +20905TIP3 H118107 10.729 6.089 23.497 -0.8091 2.4304 0.2998 +20905TIP3 H218108 10.609 6.007 23.537 -0.0276 0.7635 -0.6794 +20906TIP3 OH218109 8.148 0.372 1.588 0.0702 -0.2491 0.3637 +20906TIP3 H118110 8.095 0.401 1.662 -1.1444 -0.7254 -0.2993 +20906TIP3 H218111 8.165 0.279 1.606 0.9489 -0.0404 0.7073 +20907TIP3 OH218112 3.563 4.297 20.133 0.0643 0.2342 -0.3357 +20907TIP3 H118113 3.619 4.311 20.057 0.0252 1.6972 -0.1327 +20907TIP3 H218114 3.605 4.347 20.203 0.6388 -1.8480 0.9058 +20908TIP3 OH218115 6.468 3.179 10.509 -0.5588 -0.7520 0.3781 +20908TIP3 H118116 6.457 3.204 10.417 -1.4091 -0.6179 0.5023 +20908TIP3 H218117 6.385 3.137 10.532 -0.4995 -0.4423 1.1894 +20909TIP3 OH218118 1.289 9.514 3.934 0.2634 -0.1405 -0.2929 +20909TIP3 H118119 1.368 9.478 3.975 -1.2052 0.2347 3.2816 +20909TIP3 H218120 1.217 9.466 3.975 -1.4617 1.9736 -0.6547 +20910TIP3 OH218121 2.647 4.038 22.022 -0.8006 -0.0770 0.0861 +20910TIP3 H118122 2.631 3.967 22.085 -1.0558 0.2387 0.3797 +20910TIP3 H218123 2.691 3.995 21.948 0.0565 -0.3431 0.7377 +20911TIP3 OH218124 4.134 6.908 0.908 0.1154 0.1942 0.1803 +20911TIP3 H118125 4.055 6.943 0.949 -1.3471 -1.5702 -1.0116 +20911TIP3 H218126 4.120 6.921 0.814 0.8441 -0.9387 -0.0953 +20912TIP3 OH218127 1.980 5.377 2.469 -0.2232 0.0747 -0.4036 +20912TIP3 H118128 2.056 5.401 2.522 0.3278 -2.3390 0.0192 +20912TIP3 H218129 1.905 5.414 2.517 0.5408 1.2741 -0.0734 +20913TIP3 OH218130 7.423 7.463 10.082 0.1391 0.5088 0.1715 +20913TIP3 H118131 7.466 7.547 10.095 -0.3430 0.6342 0.9919 +20913TIP3 H218132 7.336 7.474 10.121 -0.1498 -0.1732 -0.2584 +20914TIP3 OH218133 0.052 5.279 0.488 -0.0802 0.3278 0.9891 +20914TIP3 H118134 0.006 5.249 0.566 -0.1045 -0.4874 0.6691 +20914TIP3 H218135 -0.014 5.277 0.419 0.2194 -0.0671 0.7043 +20915TIP3 OH218136 4.630 0.733 13.743 -0.2481 0.1168 -0.3023 +20915TIP3 H118137 4.542 0.701 13.724 0.0500 -1.1924 0.4302 +20915TIP3 H218138 4.624 0.766 13.832 -0.6387 2.5567 -1.1479 +20916TIP3 OH218139 9.185 9.415 22.159 0.1809 0.4186 0.3186 +20916TIP3 H118140 9.120 9.355 22.195 1.0102 -0.1859 0.8445 +20916TIP3 H218141 9.153 9.435 22.071 0.2278 -1.3507 -0.1334 +20917TIP3 OH218142 7.427 6.380 4.871 -0.1340 0.0559 0.5006 +20917TIP3 H118143 7.453 6.408 4.783 0.7753 -2.5798 -0.1745 +20917TIP3 H218144 7.480 6.434 4.930 1.5704 -0.2348 -0.6960 +20918TIP3 OH218145 8.960 1.663 21.216 0.2166 -0.3358 -0.2928 +20918TIP3 H118146 8.956 1.757 21.228 -1.0041 -0.3281 -0.6193 +20918TIP3 H218147 8.906 1.646 21.139 -1.8825 -1.5638 1.3422 +20919TIP3 OH218148 5.324 0.635 13.007 -0.5103 0.0273 -0.4758 +20919TIP3 H118149 5.341 0.545 12.980 -1.9491 -1.0391 1.8397 +20919TIP3 H218150 5.405 0.682 12.987 1.6789 -2.5855 1.4631 +20920TIP3 OH218151 5.908 1.517 11.206 0.0388 0.1561 -0.5418 +20920TIP3 H118152 5.821 1.531 11.169 -0.5836 2.8378 1.5344 +20920TIP3 H218153 5.895 1.526 11.301 2.3766 -0.8177 -0.0611 +20921TIP3 OH218154 2.306 7.633 22.473 -0.2455 0.2081 0.2566 +20921TIP3 H118155 2.306 7.719 22.515 1.2314 -0.7546 2.4161 +20921TIP3 H218156 2.240 7.583 22.520 -0.6012 -0.0637 -0.5162 +20922TIP3 OH218157 5.853 7.754 20.342 -0.0908 -0.1588 -0.1399 +20922TIP3 H118158 5.908 7.788 20.412 -0.0372 -0.4741 -0.0292 +20922TIP3 H218159 5.788 7.823 20.328 0.8701 0.6130 -0.9033 +20923TIP3 OH218160 9.800 4.320 8.766 0.4983 0.6266 -0.5485 +20923TIP3 H118161 9.783 4.281 8.852 -0.2462 1.7917 -0.1484 +20923TIP3 H218162 9.837 4.406 8.785 1.9204 0.2490 -1.4156 +20924TIP3 OH218163 3.179 0.624 1.472 0.6061 0.0351 -0.1506 +20924TIP3 H118164 3.267 0.602 1.441 0.9678 1.3728 -0.1351 +20924TIP3 H218165 3.122 0.556 1.434 1.3911 0.1956 -1.6672 +20925TIP3 OH218166 6.258 8.385 1.027 0.4603 -0.0355 0.9870 +20925TIP3 H118167 6.319 8.447 0.987 -1.3902 0.5510 -1.1040 +20925TIP3 H218168 6.238 8.323 0.957 0.8658 -1.9503 2.5049 +20926TIP3 OH218169 3.793 6.804 3.188 -0.4124 -0.1244 -0.1998 +20926TIP3 H118170 3.813 6.883 3.139 0.2838 -0.1819 -0.0274 +20926TIP3 H218171 3.846 6.735 3.146 1.6062 0.1725 1.6708 +20927TIP3 OH218172 6.542 10.718 2.964 -0.1848 -0.1904 -0.1756 +20927TIP3 H118173 6.547 10.709 2.869 -1.4570 -1.8279 -0.1358 +20927TIP3 H218174 6.594 10.796 2.984 -1.0600 1.0304 -2.3494 +20928TIP3 OH218175 11.525 1.618 9.533 -0.1596 0.0419 0.7355 +20928TIP3 H118176 11.531 1.653 9.444 0.8378 1.4707 1.3384 +20928TIP3 H218177 11.566 1.532 9.527 0.2651 0.2890 -0.1053 +20929TIP3 OH218178 9.885 4.950 2.734 -0.0447 0.2427 -0.2210 +20929TIP3 H118179 9.974 4.969 2.703 -0.4734 1.3516 -0.8501 +20929TIP3 H218180 9.848 5.036 2.752 -0.5416 -0.2787 1.3702 +20930TIP3 OH218181 4.613 8.408 22.744 -0.1544 0.4782 -0.1989 +20930TIP3 H118182 4.630 8.497 22.713 -0.5027 0.5737 -0.1257 +20930TIP3 H218183 4.531 8.383 22.700 0.4258 -0.1594 -0.9500 +20931TIP3 OH218184 1.066 3.663 9.881 0.3244 0.0185 0.4743 +20931TIP3 H118185 1.029 3.642 9.967 -0.7459 -1.0214 -0.1966 +20931TIP3 H218186 1.059 3.581 9.832 -0.9179 1.0676 -1.2165 +20932TIP3 OH218187 5.273 7.852 10.680 0.2447 0.1380 0.1704 +20932TIP3 H118188 5.322 7.883 10.604 0.5308 0.5028 0.5021 +20932TIP3 H218189 5.300 7.910 10.751 -1.1873 0.8129 0.2065 +20933TIP3 OH218190 7.376 4.336 1.112 0.1255 -0.5287 -0.1496 +20933TIP3 H118191 7.365 4.372 1.024 0.5115 -0.1450 -0.0441 +20933TIP3 H218192 7.364 4.411 1.171 2.9255 -0.0798 -0.0088 +20934TIP3 OH218193 3.887 2.739 0.418 0.6843 -0.1756 -0.0488 +20934TIP3 H118194 3.942 2.722 0.341 0.3875 -0.8108 -0.1294 +20934TIP3 H218195 3.867 2.833 0.413 1.6467 0.0334 -0.0880 +20935TIP3 OH218196 4.804 1.183 0.586 -0.0540 -0.8946 0.6585 +20935TIP3 H118197 4.732 1.132 0.624 -0.8988 0.2026 0.5708 +20935TIP3 H218198 4.771 1.211 0.500 1.3306 -2.2256 -0.3602 +20936TIP3 OH218199 8.800 1.020 2.425 0.1398 -0.1463 -0.0933 +20936TIP3 H118200 8.743 1.031 2.349 1.5437 -1.5136 -1.4128 +20936TIP3 H218201 8.884 1.056 2.398 0.7053 -0.7951 0.7425 +20937TIP3 OH218202 7.135 10.242 1.064 -0.5306 -0.6387 0.1115 +20937TIP3 H118203 7.122 10.174 1.130 0.9681 -1.0630 0.0082 +20937TIP3 H218204 7.098 10.206 0.984 -1.1564 -0.6750 0.4165 +20938TIP3 OH218205 8.534 9.477 14.137 0.2949 -0.5194 0.2524 +20938TIP3 H118206 8.524 9.493 14.231 0.2710 -1.0377 0.3448 +20938TIP3 H218207 8.445 9.460 14.106 0.3835 -1.0465 0.2762 +20939TIP3 OH218208 5.053 2.001 1.412 -0.3493 -0.5636 -0.0527 +20939TIP3 H118209 5.103 1.996 1.493 0.4148 0.0338 -0.4790 +20939TIP3 H218210 5.094 1.937 1.354 0.0676 0.0735 -0.4749 +20940TIP3 OH218211 3.741 10.230 12.509 -0.0516 0.2488 -0.1677 +20940TIP3 H118212 3.772 10.141 12.526 -1.3525 -0.2767 -0.4379 +20940TIP3 H218213 3.818 10.285 12.522 1.1127 -1.0431 -1.3251 +20941TIP3 OH218214 4.402 8.852 22.226 -0.3619 0.7403 0.5374 +20941TIP3 H118215 4.420 8.904 22.305 -0.4487 0.0679 1.0085 +20941TIP3 H218216 4.488 8.822 22.197 -0.2935 1.3079 0.1546 +20942TIP3 OH218217 0.696 7.581 8.499 0.5776 -0.0404 -0.6970 +20942TIP3 H118218 0.733 7.597 8.412 1.1796 -1.6716 -0.7684 +20942TIP3 H218219 0.771 7.583 8.558 0.4847 -0.9993 -0.5232 +20943TIP3 OH218220 0.987 4.972 23.005 -0.4341 0.3469 -0.0442 +20943TIP3 H118221 1.010 5.063 22.985 -1.4754 0.9496 1.4107 +20943TIP3 H218222 1.055 4.943 23.066 -1.3943 0.9450 1.3583 +20944TIP3 OH218223 11.225 2.774 0.356 -0.6885 -0.1097 -0.1554 +20944TIP3 H118224 11.166 2.805 0.287 0.1462 -1.0021 -1.3182 +20944TIP3 H218225 11.286 2.715 0.311 1.0285 0.6732 1.0127 +20945TIP3 OH218226 3.072 5.355 23.540 0.1280 0.2018 -0.2543 +20945TIP3 H118227 2.987 5.398 23.538 -0.4211 -0.7296 1.3240 +20945TIP3 H218228 3.123 5.406 23.603 0.3040 -0.0176 -0.2199 +20946TIP3 OH218229 1.789 7.562 8.124 -0.2570 0.6218 0.5249 +20946TIP3 H118230 1.814 7.509 8.049 0.9198 0.9942 0.6304 +20946TIP3 H218231 1.694 7.550 8.132 -0.1509 -0.7091 -0.0147 +20947TIP3 OH218232 8.927 1.024 21.998 -0.1749 -0.6564 0.1317 +20947TIP3 H118233 8.865 0.960 22.033 -3.7836 0.7552 -2.9638 +20947TIP3 H218234 8.896 1.109 22.031 0.5463 0.0437 -0.9146 +20948TIP3 OH218235 2.053 10.552 15.376 0.3551 -0.5638 -0.0830 +20948TIP3 H118236 2.091 10.495 15.310 -0.1938 -0.4927 -0.4634 +20948TIP3 H218237 2.008 10.620 15.326 -1.0866 -1.1798 0.3527 +20949TIP3 OH218238 9.723 5.751 0.387 -0.4465 0.3271 0.0362 +20949TIP3 H118239 9.684 5.664 0.396 -1.4002 0.8290 1.0391 +20949TIP3 H218240 9.774 5.746 0.306 -0.6391 -1.0970 -0.0270 +20950TIP3 OH218241 5.986 10.611 10.643 0.4892 -0.5722 -0.5313 +20950TIP3 H118242 5.964 10.548 10.712 0.8259 -0.7459 -0.5784 +20950TIP3 H218243 6.048 10.671 10.684 2.3598 -1.9051 -1.2300 +20951TIP3 OH218244 10.118 2.069 4.115 -0.5621 0.2537 0.1949 +20951TIP3 H118245 10.069 1.988 4.101 -0.1017 0.1424 -0.8923 +20951TIP3 H218246 10.052 2.138 4.113 -0.9023 -0.0500 0.6803 +20952TIP3 OH218247 11.402 0.933 20.174 0.2152 -0.2835 -0.5379 +20952TIP3 H118248 11.417 0.843 20.144 -1.4463 -0.2607 -1.5896 +20952TIP3 H218249 11.318 0.929 20.220 0.4590 0.6102 0.0076 +20953TIP3 OH218250 2.809 0.583 19.981 0.2520 -0.1614 0.0932 +20953TIP3 H118251 2.841 0.665 20.018 0.7641 0.6939 -2.1292 +20953TIP3 H218252 2.877 0.556 19.919 -0.3396 -1.7884 0.1143 +20954TIP3 OH218253 11.343 7.434 20.936 0.5353 -0.1136 0.0311 +20954TIP3 H118254 11.388 7.466 21.014 -0.2178 1.2882 -0.0803 +20954TIP3 H218255 11.368 7.495 20.867 1.7578 -1.7255 -1.0481 +20955TIP3 OH218256 3.317 9.670 20.464 -0.4372 0.6070 -0.2834 +20955TIP3 H118257 3.330 9.665 20.369 -1.7768 0.9217 -0.5025 +20955TIP3 H218258 3.252 9.603 20.483 -0.1279 0.5022 0.4341 +20956TIP3 OH218259 9.887 6.502 23.006 -0.1554 -0.0966 -0.3725 +20956TIP3 H118260 9.906 6.589 23.042 2.4382 -1.0158 0.6539 +20956TIP3 H218261 9.919 6.505 22.916 0.0279 -0.0406 -0.3047 +20957TIP3 OH218262 4.346 5.763 22.951 -0.1228 0.0844 0.0129 +20957TIP3 H118263 4.305 5.803 23.027 1.4462 -0.2653 1.0864 +20957TIP3 H218264 4.405 5.831 22.917 -1.1252 0.3977 -1.1956 +20958TIP3 OH218265 1.614 5.465 4.237 0.3560 0.3225 -0.0481 +20958TIP3 H118266 1.656 5.517 4.168 -1.4427 1.0194 -0.6767 +20958TIP3 H218267 1.566 5.397 4.191 0.3935 -0.1766 0.6252 +20959TIP3 OH218268 6.089 9.746 19.192 0.4197 -0.8773 0.0859 +20959TIP3 H118269 6.155 9.696 19.241 -0.1115 0.9503 2.8989 +20959TIP3 H218270 6.016 9.685 19.181 1.1558 -1.7998 0.1927 +20960TIP3 OH218271 3.580 5.931 22.329 -0.3357 -0.2146 -0.0897 +20960TIP3 H118272 3.541 6.017 22.313 -0.9437 -0.6864 -1.2752 +20960TIP3 H218273 3.663 5.950 22.373 1.4872 1.3133 -3.7230 +20961TIP3 OH218274 3.441 11.301 0.230 0.0013 0.1927 0.2794 +20961TIP3 H118275 3.432 11.207 0.214 0.2550 -0.2642 2.4710 +20961TIP3 H218276 3.352 11.332 0.243 -0.0560 0.1909 -0.0986 +20962TIP3 OH218277 2.979 4.499 19.537 0.2754 -0.1727 0.1875 +20962TIP3 H118278 3.053 4.511 19.596 1.2697 -0.4969 -0.9603 +20962TIP3 H218279 2.968 4.584 19.495 -1.2987 0.4634 1.7572 +20963TIP3 OH218280 2.711 1.315 20.534 0.2621 0.0731 0.5962 +20963TIP3 H118281 2.698 1.397 20.582 -0.3623 -0.0072 0.5696 +20963TIP3 H218282 2.780 1.269 20.583 -0.0669 0.1844 1.1696 +20964TIP3 OH218283 7.452 3.281 12.887 -0.0842 0.0357 -1.2193 +20964TIP3 H118284 7.437 3.368 12.924 0.5366 0.0782 -1.0616 +20964TIP3 H218285 7.366 3.253 12.857 -0.3964 0.4611 -0.7379 +20965TIP3 OH218286 11.086 2.909 15.148 0.5599 -0.0850 -0.3178 +20965TIP3 H118287 11.031 2.955 15.211 -0.0555 0.8620 -1.4986 +20965TIP3 H218288 11.039 2.828 15.130 1.7436 -1.3675 1.9183 +20966TIP3 OH218289 0.584 0.514 19.500 -0.0093 0.5038 -0.3351 +20966TIP3 H118290 0.520 0.517 19.430 0.9048 -0.3677 -1.2357 +20966TIP3 H218291 0.649 0.450 19.471 0.1481 -0.2442 1.5058 +20967TIP3 OH218292 4.150 2.744 3.991 0.0833 -0.1180 -0.1039 +20967TIP3 H118293 4.061 2.711 3.979 0.8826 -3.2064 1.3892 +20967TIP3 H218294 4.189 2.685 4.055 3.7054 0.1847 -1.8022 +20968TIP3 OH218295 9.551 6.950 21.952 -0.3218 -0.1080 0.3763 +20968TIP3 H118296 9.465 6.980 21.925 -1.4221 -0.9645 2.6534 +20968TIP3 H218297 9.542 6.855 21.961 1.0630 -0.3033 0.0167 +20969TIP3 OH218298 5.849 4.488 22.752 0.3262 -0.5441 0.0377 +20969TIP3 H118299 5.848 4.424 22.680 0.2620 0.7905 -1.1870 +20969TIP3 H218300 5.806 4.565 22.716 -2.8192 -0.8768 2.5806 +20970TIP3 OH218301 8.691 10.418 21.937 0.5177 -0.0529 -0.3870 +20970TIP3 H118302 8.611 10.457 21.903 1.1290 1.5715 -0.0286 +20970TIP3 H218303 8.712 10.469 22.015 2.3227 0.0665 -0.9073 +20971TIP3 OH218304 7.969 1.874 19.843 0.3316 0.2811 -0.9658 +20971TIP3 H118305 8.008 1.935 19.781 1.2158 1.5688 0.7776 +20971TIP3 H218306 7.893 1.922 19.878 0.6984 0.1685 0.0005 +20972TIP3 OH218307 1.805 5.059 3.769 -0.1527 0.0022 0.1505 +20972TIP3 H118308 1.739 5.043 3.702 -0.8958 0.0147 0.8644 +20972TIP3 H218309 1.755 5.070 3.850 0.6389 1.3656 0.4810 +20973TIP3 OH218310 5.805 9.631 17.439 0.5752 -0.2564 -0.0693 +20973TIP3 H118311 5.834 9.553 17.486 0.5220 0.4732 1.2205 +20973TIP3 H218312 5.806 9.701 17.505 -1.0822 0.4540 -0.7452 +20974TIP3 OH218313 7.456 0.598 23.278 0.3794 -0.4912 -0.1453 +20974TIP3 H118314 7.545 0.597 23.313 -0.1437 0.6010 1.3565 +20974TIP3 H218315 7.404 0.550 23.344 -0.3546 0.0880 -0.2830 +20975TIP3 OH218316 1.580 6.987 11.545 0.4862 -0.4002 -0.5739 +20975TIP3 H118317 1.609 6.897 11.564 0.1479 -0.8565 -2.0698 +20975TIP3 H218318 1.661 7.035 11.527 0.6618 -0.4027 0.1576 +20976TIP3 OH218319 11.507 0.081 9.595 -0.1011 0.3590 -0.1862 +20976TIP3 H118320 11.538 0.166 9.627 0.3085 -0.1384 0.7711 +20976TIP3 H218321 11.579 0.048 9.541 1.4782 -1.0690 2.5152 +20977TIP3 OH218322 11.509 8.717 21.766 -0.1552 -0.0402 0.1440 +20977TIP3 H118323 11.448 8.786 21.792 0.2221 0.8792 -1.2960 +20977TIP3 H218324 11.592 8.762 21.751 -0.0020 -0.7322 -1.2095 +20978TIP3 OH218325 2.569 0.520 1.285 -0.3912 -0.8903 0.0508 +20978TIP3 H118326 2.645 0.574 1.264 -0.5482 -0.4572 0.5744 +20978TIP3 H218327 2.590 0.481 1.370 -0.3091 -1.6100 -0.2872 +20979TIP3 OH218328 11.423 6.438 1.845 -0.2637 -0.3632 -0.1639 +20979TIP3 H118329 11.428 6.491 1.924 -1.2482 0.1017 -0.4043 +20979TIP3 H218330 11.340 6.392 1.851 -0.1718 -0.6186 -0.7404 +20980TIP3 OH218331 5.388 7.267 1.688 -0.4570 0.2395 -0.4652 +20980TIP3 H118332 5.333 7.267 1.609 0.0090 0.1601 -0.7894 +20980TIP3 H218333 5.351 7.338 1.742 0.7128 1.9564 -1.8044 +20981TIP3 OH218334 8.804 6.208 13.414 0.3977 0.1750 -0.0301 +20981TIP3 H118335 8.845 6.294 13.423 -0.8162 0.6765 0.9898 +20981TIP3 H218336 8.746 6.201 13.489 -0.8954 -0.7745 -1.0610 +20982TIP3 OH218337 4.037 10.486 22.715 -0.5836 -0.0810 0.2256 +20982TIP3 H118338 4.043 10.468 22.621 -2.1730 1.5407 -0.2557 +20982TIP3 H218339 4.053 10.402 22.757 0.7466 -0.7308 -1.4603 +20983TIP3 OH218340 5.280 4.463 19.789 0.3357 0.7532 0.1280 +20983TIP3 H118341 5.268 4.518 19.711 -0.6766 0.1000 -0.1965 +20983TIP3 H218342 5.195 4.464 19.832 -0.1462 -1.6644 -0.6268 +20984TIP3 OH218343 6.987 9.774 23.134 0.4919 -0.5649 0.2386 +20984TIP3 H118344 6.946 9.831 23.070 1.5690 0.4234 0.3963 +20984TIP3 H218345 7.004 9.693 23.086 -0.0210 -0.3528 -0.3153 +20985TIP3 OH218346 4.842 7.575 1.858 -0.2475 -0.1150 -0.4247 +20985TIP3 H118347 4.811 7.551 1.771 0.5429 2.2080 -1.4235 +20985TIP3 H218348 4.854 7.491 1.904 -3.0114 -1.3214 -1.6668 +20986TIP3 OH218349 6.662 2.905 22.741 0.5061 -0.1807 0.3131 +20986TIP3 H118350 6.745 2.943 22.769 0.1554 -0.7048 2.2062 +20986TIP3 H218351 6.616 2.886 22.823 -1.1041 -0.7301 -0.6800 +20987TIP3 OH218352 9.651 2.471 21.137 0.3218 0.0920 -0.2543 +20987TIP3 H118353 9.639 2.536 21.067 1.7756 0.3074 -0.3218 +20987TIP3 H218354 9.629 2.388 21.095 0.1616 0.3386 -0.6728 +20988TIP3 OH218355 10.050 8.665 3.646 -1.1990 -0.0382 0.0227 +20988TIP3 H118356 10.100 8.699 3.720 -2.0623 -1.6461 1.4177 +20988TIP3 H218357 9.959 8.685 3.667 -1.4501 -0.4297 -0.6518 +20989TIP3 OH218358 6.294 7.976 20.993 -0.0325 -0.4574 0.6209 +20989TIP3 H118359 6.203 7.961 21.019 0.2291 -0.7459 1.4110 +20989TIP3 H218360 6.334 8.017 21.070 -0.2498 2.7128 -0.8256 +20990TIP3 OH218361 4.802 4.206 20.567 0.2107 -0.3158 0.0665 +20990TIP3 H118362 4.807 4.179 20.659 0.5999 1.3665 0.5753 +20990TIP3 H218363 4.759 4.132 20.523 -0.9600 -0.7264 1.7834 +20991TIP3 OH218364 9.210 11.211 9.278 0.3292 0.1436 0.7562 +20991TIP3 H118365 9.159 11.284 9.315 0.2669 0.6445 -0.2839 +20991TIP3 H218366 9.146 11.160 9.228 0.2894 -0.8871 1.8029 +20992TIP3 OH218367 4.435 2.918 20.226 -0.0931 -0.7871 0.3807 +20992TIP3 H118368 4.501 2.916 20.156 0.4850 1.0258 0.8190 +20992TIP3 H218369 4.478 2.875 20.300 -0.2418 -1.5803 0.0217 +20993TIP3 OH218370 4.154 11.124 20.028 0.3150 0.2171 0.0312 +20993TIP3 H118371 4.198 11.176 19.961 -1.0043 -1.0391 -1.9337 +20993TIP3 H218372 4.179 11.034 20.008 -0.1369 -0.1994 1.2476 +20994TIP3 OH218373 1.573 9.019 20.829 0.1397 0.6526 -0.5113 +20994TIP3 H118374 1.510 8.979 20.889 0.6440 1.8177 0.8319 +20994TIP3 H218375 1.614 9.089 20.879 2.7776 -0.2670 -1.2087 +20995TIP3 OH218376 1.457 6.921 21.613 -0.4045 0.3004 -0.3009 +20995TIP3 H118377 1.552 6.926 21.611 -0.4538 1.1381 -1.2611 +20995TIP3 H218378 1.430 6.927 21.522 -1.4095 1.0823 0.0209 +20996TIP3 OH218379 5.083 2.973 20.987 0.1610 0.2189 -0.2032 +20996TIP3 H118380 5.114 3.009 20.904 2.0916 1.3843 0.9609 +20996TIP3 H218381 5.162 2.939 21.030 -0.6330 0.4176 1.5164 +20997TIP3 OH218382 1.729 9.421 3.150 0.1744 0.3489 -0.0979 +20997TIP3 H118383 1.701 9.392 3.063 -0.8550 -0.4282 0.4793 +20997TIP3 H218384 1.688 9.507 3.160 -2.8657 -1.0656 1.0373 +20998TIP3 OH218385 3.021 11.217 20.792 -0.0998 0.0969 -0.8464 +20998TIP3 H118386 3.100 11.173 20.761 -0.4693 0.1509 -1.8988 +20998TIP3 H218387 2.950 11.179 20.740 -0.7878 -0.0525 0.1871 +20999TIP3 OH218388 3.041 1.934 23.348 0.4873 -0.5711 0.3135 +20999TIP3 H118389 3.087 1.912 23.429 -2.1646 -1.6556 1.6572 +20999TIP3 H218390 2.990 2.012 23.370 -0.2128 -0.8411 -0.3140 +21000TIP3 OH218391 8.157 5.319 2.031 0.0889 0.2858 -0.2689 +21000TIP3 H118392 8.246 5.326 2.066 0.9805 -2.4492 -1.6616 +21000TIP3 H218393 8.134 5.408 2.005 2.5162 1.0459 -0.0454 +21001TIP3 OH218394 2.385 5.451 3.039 -0.6688 -0.5612 -0.1073 +21001TIP3 H118395 2.304 5.451 2.988 0.0267 0.5544 -1.3076 +21001TIP3 H218396 2.438 5.382 2.999 0.0442 0.5973 -1.2512 +21002TIP3 OH218397 6.286 6.988 1.146 -0.1138 0.3620 -0.0617 +21002TIP3 H118398 6.202 6.943 1.153 -0.4883 1.2633 2.7136 +21002TIP3 H218399 6.267 7.068 1.098 -0.2756 -0.5675 -1.5871 +21003TIP3 OH218400 9.986 9.836 4.583 -0.0008 0.5914 -0.2908 +21003TIP3 H118401 10.013 9.888 4.658 -0.3523 -0.1564 0.3701 +21003TIP3 H218402 9.909 9.882 4.548 -1.3850 -0.3562 1.3364 +21004TIP3 OH218403 11.596 2.601 21.393 0.6698 0.2216 -0.0102 +21004TIP3 H118404 11.551 2.681 21.364 0.2344 -0.2876 -0.7753 +21004TIP3 H218405 11.661 2.584 21.326 -0.0562 -0.7310 -0.5068 +21005TIP3 OH218406 4.067 2.557 23.241 -0.2115 -0.0063 0.3344 +21005TIP3 H118407 3.980 2.528 23.268 -0.6748 0.4534 -0.6312 +21005TIP3 H218408 4.110 2.479 23.209 -0.4403 -0.1419 0.3583 +21006TIP3 OH218409 7.006 8.186 21.943 0.0522 -0.1855 -0.1729 +21006TIP3 H118410 6.947 8.145 21.880 0.2224 -0.5082 -0.1212 +21006TIP3 H218411 6.969 8.165 22.028 0.3421 -0.5401 -0.1344 +21007TIP3 OH218412 5.566 8.213 23.166 -0.4008 0.1125 -0.6521 +21007TIP3 H118413 5.625 8.162 23.220 0.5326 -0.7085 -2.3613 +21007TIP3 H218414 5.479 8.176 23.184 0.2582 -2.2409 -1.9226 +21008TIP3 OH218415 9.006 2.939 0.596 -1.0229 0.0006 0.2699 +21008TIP3 H118416 9.046 2.852 0.601 -2.8731 -0.8779 1.3066 +21008TIP3 H218417 8.931 2.933 0.656 -1.6376 2.0805 -0.2249 +21009TIP3 OH218418 4.941 2.155 20.504 -0.2500 -0.5198 0.1978 +21009TIP3 H118419 5.034 2.154 20.527 -0.5379 -0.3447 1.4230 +21009TIP3 H218420 4.915 2.246 20.516 -0.7746 -0.7324 0.7043 +21010TIP3 OH218421 2.908 10.080 0.798 -0.5500 -0.4303 0.2273 +21010TIP3 H118422 2.892 10.174 0.811 -0.9705 -0.6039 1.0138 +21010TIP3 H218423 2.822 10.045 0.774 -0.2749 -0.5285 -0.6678 +21011TIP3 OH218424 2.045 11.667 2.463 -0.5952 0.1479 0.1567 +21011TIP3 H118425 2.032 11.642 2.372 0.4237 -0.1752 0.0823 +21011TIP3 H218426 2.024 11.760 2.466 -1.1416 0.0416 -0.2919 +21012TIP3 OH218427 1.850 2.804 13.986 0.3035 0.3669 -0.0629 +21012TIP3 H118428 1.814 2.893 13.982 -0.1328 0.1360 -2.9295 +21012TIP3 H218429 1.940 2.813 13.953 0.3314 -0.2424 -0.1600 +21013TIP3 OH218430 7.636 6.613 4.037 0.1422 -0.0793 -0.2334 +21013TIP3 H118431 7.559 6.557 4.026 -1.3722 1.6992 0.7940 +21013TIP3 H218432 7.602 6.702 4.031 1.8183 0.7927 1.9534 +21014TIP3 OH218433 3.355 9.452 23.334 0.0876 -0.5741 0.3158 +21014TIP3 H118434 3.333 9.477 23.424 1.5960 0.7346 0.3664 +21014TIP3 H218435 3.288 9.495 23.280 1.4017 2.0235 0.5776 +21015TIP3 OH218436 2.059 6.385 21.565 -0.4661 -0.4070 -0.6783 +21015TIP3 H118437 1.996 6.362 21.632 1.8227 -2.0405 1.0768 +21015TIP3 H218438 2.046 6.319 21.496 -0.3151 -1.1313 -0.0342 +21016TIP3 OH218439 0.787 2.442 2.975 -0.7596 -0.1254 -0.2023 +21016TIP3 H118440 0.723 2.374 2.995 0.0926 -1.2588 -1.1495 +21016TIP3 H218441 0.868 2.393 2.958 -0.0474 1.1558 -0.5955 +21017TIP3 OH218442 4.198 10.009 10.920 -0.0771 -0.0139 -0.0797 +21017TIP3 H118443 4.213 9.916 10.933 0.1300 0.0535 0.1823 +21017TIP3 H218444 4.114 10.026 10.964 -0.6502 -0.2800 -1.0459 +21018TIP3 OH218445 3.254 2.548 22.752 0.0593 -0.5751 -0.2113 +21018TIP3 H118446 3.308 2.599 22.813 -1.2773 -0.1521 0.6697 +21018TIP3 H218447 3.261 2.594 22.669 1.6543 -0.9733 -0.3260 +21019TIP3 OH218448 3.806 7.207 13.747 0.5577 0.0947 -0.2052 +21019TIP3 H118449 3.781 7.254 13.667 -1.4411 1.0635 0.9122 +21019TIP3 H218450 3.769 7.119 13.736 -0.2497 0.4176 -0.0927 +21020TIP3 OH218451 0.507 1.480 19.796 -0.3539 0.0905 0.5959 +21020TIP3 H118452 0.582 1.440 19.839 -1.0440 0.4574 2.1942 +21020TIP3 H218453 0.505 1.440 19.709 2.5283 1.0866 -0.0470 +21021TIP3 OH218454 4.228 6.587 22.140 -0.1350 0.3439 -0.5365 +21021TIP3 H118455 4.275 6.613 22.219 -0.3597 0.5908 -0.4803 +21021TIP3 H218456 4.280 6.516 22.103 0.5385 0.9083 -0.7181 +21022TIP3 OH218457 10.162 11.081 22.848 -0.0185 0.1368 -0.1246 +21022TIP3 H118458 10.100 11.149 22.878 -0.6416 0.4886 -2.0823 +21022TIP3 H218459 10.155 11.083 22.753 1.9898 -0.8267 -0.3274 +21023TIP3 OH218460 5.702 2.253 9.785 0.7348 0.2948 0.0957 +21023TIP3 H118461 5.740 2.193 9.721 -0.0233 0.5898 -0.6453 +21023TIP3 H218462 5.716 2.340 9.747 -1.1740 0.3856 -0.4929 +21024TIP3 OH218463 3.638 2.471 2.556 -0.7198 -0.4512 0.0909 +21024TIP3 H118464 3.658 2.562 2.534 -2.0757 0.2456 1.6107 +21024TIP3 H218465 3.582 2.441 2.485 -0.3892 -0.0715 -0.3405 +21025TIP3 OH218466 1.872 4.928 23.035 0.0743 0.1473 -0.0630 +21025TIP3 H118467 1.936 4.939 23.104 1.2896 -1.6669 -0.8360 +21025TIP3 H218468 1.871 4.834 23.016 -0.8492 0.4629 -1.9048 +21026TIP3 OH218469 4.087 9.685 3.173 0.2573 0.1304 0.0143 +21026TIP3 H118470 4.084 9.740 3.250 1.3837 -0.1900 0.2993 +21026TIP3 H218471 4.068 9.597 3.205 -1.3044 0.2766 -0.4037 +21027TIP3 OH218472 8.795 7.314 3.639 -0.0743 0.0017 -0.6289 +21027TIP3 H118473 8.756 7.400 3.621 0.2433 0.3601 0.3543 +21027TIP3 H218474 8.835 7.323 3.725 0.5873 -0.9266 -0.8235 +21028TIP3 OH218475 10.122 10.134 2.985 0.5897 0.4832 0.2497 +21028TIP3 H118476 10.151 10.129 2.893 0.2226 -1.3400 0.1922 +21028TIP3 H218477 10.140 10.046 3.020 0.7774 1.1714 1.9532 +21029TIP3 OH218478 11.126 8.555 3.048 0.0635 -0.4171 0.4052 +21029TIP3 H118479 11.071 8.617 3.096 0.3265 -0.1266 0.3340 +21029TIP3 H218480 11.070 8.523 2.978 0.5368 1.2736 -0.8091 +21030TIP3 OH218481 9.189 8.355 22.359 -0.1700 -0.4497 -0.2394 +21030TIP3 H118482 9.277 8.343 22.395 0.5984 1.8635 -1.1612 +21030TIP3 H218483 9.168 8.270 22.320 1.5015 -1.1603 0.3067 +21031TIP3 OH218484 11.072 6.766 0.398 0.6185 0.0929 -1.1600 +21031TIP3 H118485 11.050 6.685 0.444 0.9550 1.4017 1.5131 +21031TIP3 H218486 10.999 6.781 0.339 -0.9202 -0.6595 0.4518 +21032TIP3 OH218487 3.274 9.933 2.992 0.2844 -0.1808 0.2000 +21032TIP3 H118488 3.220 9.928 2.913 0.7301 1.0946 -0.2150 +21032TIP3 H218489 3.336 9.861 2.984 0.7046 0.2846 -0.9323 +21033TIP3 OH218490 9.689 4.263 1.356 -0.1166 -0.0521 -0.4030 +21033TIP3 H118491 9.647 4.214 1.427 -0.8957 0.1871 -0.6940 +21033TIP3 H218492 9.696 4.200 1.284 1.3237 -0.5068 0.0991 +21034TIP3 OH218493 7.437 11.025 1.749 -0.6501 -0.4458 -0.2374 +21034TIP3 H118494 7.424 10.930 1.743 -0.6100 -0.3784 -1.7826 +21034TIP3 H218495 7.349 11.061 1.745 -0.5639 -0.3257 -2.8442 +21035TIP3 OH218496 8.170 8.510 1.884 -0.5148 -0.0847 -0.2757 +21035TIP3 H118497 8.205 8.476 1.967 -0.9666 1.4673 0.5996 +21035TIP3 H218498 8.245 8.511 1.825 0.7558 2.1243 1.2220 +21036TIP3 OH218499 7.570 6.525 21.881 0.1670 -0.8143 -0.2719 +21036TIP3 H118500 7.646 6.582 21.897 -1.3474 1.2131 0.0831 +21036TIP3 H218501 7.564 6.520 21.786 0.6394 -0.8622 -0.3037 +21037TIP3 OH218502 6.694 4.747 2.247 0.2454 -0.1169 -0.4462 +21037TIP3 H118503 6.650 4.773 2.166 -0.2903 -1.3892 -0.5804 +21037TIP3 H218504 6.772 4.701 2.218 0.2999 -0.1644 -0.2245 +21038TIP3 OH218505 3.923 2.813 3.810 0.2037 0.0608 0.5625 +21038TIP3 H118506 3.896 2.888 3.756 -0.0280 0.0010 0.5947 +21038TIP3 H218507 3.876 2.738 3.772 0.6139 -0.1096 0.3854 +21039TIP3 OH218508 11.190 9.687 22.217 0.8395 0.4530 0.4709 +21039TIP3 H118509 11.168 9.711 22.307 -0.4353 0.0859 0.2692 +21039TIP3 H218510 11.109 9.698 22.169 0.6040 -2.4975 0.0013 +21040TIP3 OH218511 2.076 2.364 0.698 -0.4736 0.3954 0.0529 +21040TIP3 H118512 2.039 2.276 0.687 1.3268 -0.3259 -0.4811 +21040TIP3 H218513 2.085 2.398 0.609 2.9781 -0.7042 -0.1416 +21041TIP3 OH218514 4.257 0.318 22.226 0.1873 -0.1503 -0.4363 +21041TIP3 H118515 4.259 0.395 22.170 2.0701 -0.2919 -0.6219 +21041TIP3 H218516 4.324 0.334 22.292 1.0246 -1.8374 -0.8017 +21042TIP3 OH218517 5.532 7.613 21.909 -0.0509 -0.2157 0.0320 +21042TIP3 H118518 5.508 7.574 21.993 -0.2933 -0.9800 -0.3743 +21042TIP3 H218519 5.463 7.583 21.849 0.3088 0.0326 -0.5079 +21043TIP3 OH218520 1.491 0.695 0.970 0.3824 -0.8141 0.1471 +21043TIP3 H118521 1.433 0.715 0.896 -0.1649 -0.4980 0.6549 +21043TIP3 H218522 1.432 0.665 1.039 0.5462 1.5917 1.4267 +21044TIP3 OH218523 5.835 5.770 0.262 0.0596 -0.1450 -0.1699 +21044TIP3 H118524 5.860 5.828 0.334 -0.9714 -0.2145 0.2593 +21044TIP3 H218525 5.866 5.815 0.183 -0.4175 0.8367 0.1833 +21045TIP3 OH218526 7.779 1.604 4.346 -0.3220 0.2547 -0.0650 +21045TIP3 H118527 7.839 1.554 4.291 0.1895 -1.4374 1.9027 +21045TIP3 H218528 7.831 1.680 4.374 0.4910 -0.5141 0.5655 +21046TIP3 OH218529 6.289 9.205 22.750 0.1404 -0.2708 -0.2695 +21046TIP3 H118530 6.279 9.153 22.670 -0.2095 -2.0309 0.8590 +21046TIP3 H218531 6.221 9.272 22.743 -0.4161 -0.8929 -1.1029 +21047TIP3 OH218532 5.570 11.372 23.487 -0.1106 0.0735 -0.5403 +21047TIP3 H118533 5.511 11.445 23.505 -0.1766 -0.4489 1.7051 +21047TIP3 H218534 5.656 11.403 23.517 -0.4645 -1.3148 2.2751 +21048TIP3 OH218535 6.379 1.891 1.831 -0.0677 -0.8947 -0.2108 +21048TIP3 H118536 6.443 1.849 1.887 -0.1265 0.9824 1.3707 +21048TIP3 H218537 6.430 1.926 1.758 1.0575 1.6123 1.6080 +21049TIP3 OH218538 3.678 4.232 23.070 -0.0927 -0.1815 0.5878 +21049TIP3 H118539 3.717 4.299 23.126 1.2775 1.5216 -2.2024 +21049TIP3 H218540 3.748 4.168 23.055 -0.4375 -0.6102 0.7814 +21050TIP3 OH218541 9.792 10.514 21.560 0.4539 -0.6764 0.1503 +21050TIP3 H118542 9.739 10.465 21.498 -2.0449 0.9846 0.7967 +21050TIP3 H218543 9.728 10.563 21.613 2.6472 2.0070 0.5707 +21051TIP3 OH218544 0.314 10.617 0.939 -0.2076 -0.6230 0.4060 +21051TIP3 H118545 0.294 10.586 0.851 -0.4458 -0.1722 0.2981 +21051TIP3 H218546 0.407 10.638 0.937 -1.0067 3.7589 -1.1478 +21052TIP3 OH218547 1.639 1.185 23.139 0.0241 0.1203 -0.2387 +21052TIP3 H118548 1.710 1.225 23.190 -0.1685 0.7966 -0.4808 +21052TIP3 H218549 1.559 1.210 23.186 -0.0385 -1.0727 0.3225 +21053TIP3 OH218550 4.233 4.425 3.800 -0.8542 0.0830 -0.3300 +21053TIP3 H118551 4.264 4.487 3.866 -0.1938 -0.6804 0.0995 +21053TIP3 H218552 4.196 4.479 3.731 -3.0033 0.8734 1.3424 +21054TIP3 OH218553 5.667 1.382 1.984 -0.4450 -0.2667 0.3581 +21054TIP3 H118554 5.615 1.455 2.019 -0.6375 -0.3690 0.2829 +21054TIP3 H218555 5.628 1.363 1.899 0.9235 0.9473 -0.5871 +21055TIP3 OH218556 8.447 11.406 18.772 0.4837 0.2574 0.3236 +21055TIP3 H118557 8.425 11.315 18.753 -2.5294 0.7090 1.1406 +21055TIP3 H218558 8.408 11.456 18.700 -0.7574 1.0773 1.5001 +21056TIP3 OH218559 3.077 9.123 11.830 -0.2115 0.3351 0.2967 +21056TIP3 H118560 2.999 9.151 11.877 -1.4032 -3.0733 0.6007 +21056TIP3 H218561 3.044 9.081 11.750 1.4220 0.3558 -0.4454 +21057TIP3 OH218562 10.771 6.434 23.362 0.1216 -0.3302 -0.5423 +21057TIP3 H118563 10.865 6.414 23.365 0.3526 0.7494 0.1920 +21057TIP3 H218564 10.765 6.511 23.305 -0.2738 -0.1946 -0.3230 +21058TIP3 OH218565 8.194 7.247 22.749 -0.3718 -0.3105 -0.3634 +21058TIP3 H118566 8.170 7.181 22.814 -0.9879 -0.9628 -1.2302 +21058TIP3 H218567 8.172 7.207 22.665 -0.0176 0.6968 -0.9543 +21059TIP3 OH218568 5.445 2.267 2.915 0.1491 0.2220 -0.7926 +21059TIP3 H118569 5.514 2.319 2.957 -1.1286 0.2714 1.4259 +21059TIP3 H218570 5.422 2.201 2.981 -1.9728 0.2789 -1.4131 +21060TIP3 OH218571 2.075 7.335 23.301 -0.0305 0.4855 0.2478 +21060TIP3 H118572 2.086 7.356 23.209 2.0204 -0.2168 0.2964 +21060TIP3 H218573 2.027 7.410 23.337 0.5917 1.5532 -1.0491 +21061TIP3 OH218574 1.868 7.604 1.613 -0.4159 0.0014 -0.1612 +21061TIP3 H118575 1.776 7.596 1.634 -0.3912 0.1101 -0.0154 +21061TIP3 H218576 1.892 7.518 1.579 -0.6763 0.1015 -0.6169 +21062TIP3 OH218577 9.397 9.189 22.128 -0.2595 -0.0837 -0.0657 +21062TIP3 H118578 9.443 9.151 22.203 -0.1430 -0.2075 -0.1986 +21062TIP3 H218579 9.307 9.200 22.159 -0.2589 -0.3218 0.0288 +21063TIP3 OH218580 10.446 10.819 21.543 -0.0831 -0.3790 0.0311 +21063TIP3 H118581 10.481 10.907 21.549 0.2747 -0.5945 1.7251 +21063TIP3 H218582 10.363 10.823 21.591 -1.1551 -0.4878 -1.7243 +21064TIP3 OH218583 7.721 0.607 21.537 -0.0084 -0.4361 0.0451 +21064TIP3 H118584 7.790 0.568 21.590 1.4290 0.0944 -1.3654 +21064TIP3 H218585 7.715 0.550 21.460 1.9751 1.8275 -1.9460 +21065TIP3 OH218586 4.186 1.534 13.562 -0.0681 0.1030 0.7269 +21065TIP3 H118587 4.257 1.487 13.606 0.0498 0.3283 0.7798 +21065TIP3 H218588 4.211 1.626 13.569 -0.1609 0.1552 0.3864 +21066TIP3 OH218589 1.557 9.495 2.108 -0.3149 -0.2394 0.4284 +21066TIP3 H118590 1.515 9.551 2.043 0.4513 2.2279 1.9094 +21066TIP3 H218591 1.639 9.540 2.129 -0.1021 -1.4030 2.4291 +21067TIP3 OH218592 5.441 3.523 22.580 0.6259 -0.2638 -0.3137 +21067TIP3 H118593 5.376 3.527 22.651 -1.8556 2.8231 -2.4719 +21067TIP3 H218594 5.400 3.468 22.513 0.0538 1.7597 -1.7292 +21068TIP3 OH218595 3.558 10.431 0.708 0.3670 -0.6527 0.6675 +21068TIP3 H118596 3.538 10.523 0.692 -0.3853 -0.5778 1.8483 +21068TIP3 H218597 3.652 10.429 0.722 0.2484 0.1476 1.7594 +21069TIP3 OH218598 1.812 7.734 9.863 -0.4489 -0.4966 0.3615 +21069TIP3 H118599 1.718 7.723 9.852 -0.8671 0.2190 2.6330 +21069TIP3 H218600 1.826 7.732 9.958 1.8548 -0.7605 0.0883 +21070TIP3 OH218601 10.704 11.565 0.184 -0.0756 0.0569 0.3049 +21070TIP3 H118602 10.629 11.516 0.217 -0.7880 1.3350 0.6893 +21070TIP3 H218603 10.679 11.657 0.198 1.8042 0.5056 0.9688 +21071TIP3 OH218604 6.530 7.501 11.374 -0.5665 0.3346 0.1517 +21071TIP3 H118605 6.535 7.583 11.325 -0.3436 1.2455 1.6419 +21071TIP3 H218606 6.621 7.483 11.399 -0.8431 0.7907 1.6052 +21072TIP3 OH218607 6.310 1.097 2.748 0.5369 0.3471 0.8297 +21072TIP3 H118608 6.392 1.136 2.716 1.1322 0.5544 2.4946 +21072TIP3 H218609 6.319 1.098 2.843 -1.1173 -0.2934 1.0221 +21073TIP3 OH218610 3.561 2.640 3.864 0.2693 0.7662 0.1915 +21073TIP3 H118611 3.494 2.697 3.826 -0.4995 0.2601 0.7518 +21073TIP3 H218612 3.517 2.555 3.874 1.1078 0.3276 0.2383 +21074TIP3 OH218613 6.173 0.498 22.341 0.5214 -0.0771 0.1204 +21074TIP3 H118614 6.143 0.410 22.363 1.0243 -0.1599 0.4877 +21074TIP3 H218615 6.212 0.489 22.254 -0.8780 0.1180 -0.5572 +21075TIP3 OH218616 5.904 9.724 0.263 0.3620 0.7812 0.8246 +21075TIP3 H118617 5.843 9.651 0.273 0.1975 0.6706 -0.7425 +21075TIP3 H218618 5.983 9.696 0.309 1.0902 -1.3467 -1.4959 +21076TIP3 OH218619 2.278 10.609 2.656 0.0408 -0.0711 -0.1218 +21076TIP3 H118620 2.370 10.610 2.681 0.1403 1.6668 -0.4026 +21076TIP3 H218621 2.278 10.638 2.564 -0.6629 -1.9256 -0.7587 +21077TIP3 OH218622 2.615 9.643 3.636 0.8241 -0.7650 0.2163 +21077TIP3 H118623 2.573 9.726 3.658 0.7105 -0.1726 -1.9751 +21077TIP3 H218624 2.694 9.668 3.588 1.4780 -1.9295 0.6388 +21078TIP3 OH218625 5.670 11.631 14.356 -0.3551 -0.1283 -0.2993 +21078TIP3 H118626 5.735 11.700 14.351 -0.4024 0.2877 2.9428 +21078TIP3 H218627 5.672 11.601 14.447 -3.4666 -1.2801 -0.4554 +21079TIP3 OH218628 4.265 5.260 21.934 -0.2703 -0.7945 -0.0463 +21079TIP3 H118629 4.335 5.196 21.925 0.4445 -0.0560 0.1736 +21079TIP3 H218630 4.205 5.222 21.998 0.2323 -1.1537 0.2120 +21080TIP3 OH218631 2.463 3.185 20.935 0.0938 -0.4038 -0.5787 +21080TIP3 H118632 2.433 3.256 20.878 0.0958 -1.4387 -1.9155 +21080TIP3 H218633 2.385 3.133 20.952 -0.0603 0.2760 1.0059 +21081TIP3 OH218634 7.251 6.429 21.349 -0.0626 -0.3336 0.4789 +21081TIP3 H118635 7.157 6.412 21.350 0.0079 -1.0090 -1.0117 +21081TIP3 H218636 7.278 6.425 21.440 -1.3620 -0.7918 0.8586 +21082TIP3 OH218637 11.448 4.226 22.723 0.3046 -0.8413 0.9783 +21082TIP3 H118638 11.480 4.136 22.732 0.7035 -0.8612 -0.4689 +21082TIP3 H218639 11.504 4.265 22.655 0.0159 0.4492 1.4419 +21083TIP3 OH218640 5.237 10.373 22.423 0.0289 -0.3039 -0.5964 +21083TIP3 H118641 5.326 10.358 22.453 0.0523 -0.1215 -0.5752 +21083TIP3 H218642 5.207 10.449 22.474 0.0554 -0.0145 -1.0118 +21084TIP3 OH218643 11.434 7.651 19.885 0.4527 -0.0982 -0.1204 +21084TIP3 H118644 11.394 7.609 19.809 1.1061 -0.3347 -0.3424 +21084TIP3 H218645 11.528 7.634 19.875 0.6130 0.4547 0.3771 +21085TIP3 OH218646 9.313 6.698 12.541 -0.1477 -0.1397 0.8474 +21085TIP3 H118647 9.307 6.623 12.483 1.6913 1.3537 -1.4579 +21085TIP3 H218648 9.230 6.698 12.589 -3.2682 0.0952 -3.8493 +21086TIP3 OH218649 8.579 11.394 12.043 0.8186 -0.0060 0.7970 +21086TIP3 H118650 8.665 11.432 12.025 0.3431 0.1668 -1.3399 +21086TIP3 H218651 8.593 11.300 12.044 0.9306 -0.0107 -0.2922 +21087TIP3 OH218652 3.901 0.953 20.475 -0.2477 0.1880 0.5472 +21087TIP3 H118653 3.962 1.007 20.424 1.7165 -0.8789 1.6399 +21087TIP3 H218654 3.912 0.865 20.440 -1.7861 0.0904 0.2442 +21088TIP3 OH218655 5.064 6.737 20.291 -0.9328 -0.2173 -0.2556 +21088TIP3 H118656 5.054 6.650 20.329 0.4488 -0.7492 -1.0617 +21088TIP3 H218657 4.977 6.761 20.261 -1.4368 -1.0688 0.5043 +21089TIP3 OH218658 5.241 11.427 22.196 0.1068 0.1971 0.2124 +21089TIP3 H118659 5.195 11.431 22.280 -0.9031 0.8925 -0.3647 +21089TIP3 H218660 5.173 11.409 22.131 0.4995 1.9575 -0.7458 +21090TIP3 OH218661 10.672 6.857 19.428 0.1438 0.0361 0.3449 +21090TIP3 H118662 10.650 6.936 19.379 0.6436 -0.0560 -0.0430 +21090TIP3 H218663 10.767 6.849 19.419 -0.0270 -1.3209 -0.7335 +21091TIP3 OH218664 7.928 7.346 1.166 0.1975 -0.1874 -0.7076 +21091TIP3 H118665 7.938 7.339 1.261 0.1359 -0.4060 -0.7161 +21091TIP3 H218666 7.950 7.437 1.146 1.2456 -0.4022 -0.6088 +21092TIP3 OH218667 9.577 0.786 21.039 -0.3384 0.0277 -0.0266 +21092TIP3 H118668 9.586 0.766 21.132 -1.3142 -1.5379 -0.2301 +21092TIP3 H218669 9.588 0.702 20.995 0.7972 0.8558 -1.3990 +21093TIP3 OH218670 5.318 10.044 13.363 -0.3057 0.2990 0.5689 +21093TIP3 H118671 5.304 9.997 13.281 -0.7822 0.8620 0.3169 +21093TIP3 H218672 5.230 10.062 13.396 -0.2439 2.5509 -0.2607 +21094TIP3 OH218673 4.871 2.108 0.418 0.2052 -0.3470 0.0959 +21094TIP3 H118674 4.948 2.160 0.441 0.3638 -0.6264 0.2053 +21094TIP3 H218675 4.888 2.022 0.456 0.8939 -1.1082 -1.8154 +21095TIP3 OH218676 4.113 3.522 13.753 0.5291 0.2556 -0.0358 +21095TIP3 H118677 4.149 3.579 13.685 0.4020 0.1225 -0.2130 +21095TIP3 H218678 4.103 3.437 13.711 0.4461 0.1740 0.1466 +21096TIP3 OH218679 10.378 8.030 1.083 -0.0776 -0.1766 0.6922 +21096TIP3 H118680 10.426 7.947 1.077 0.9047 0.4226 -0.1987 +21096TIP3 H218681 10.439 8.095 1.048 -0.8521 0.9191 1.3317 +21097TIP3 OH218682 2.827 4.907 2.401 0.1653 -0.0966 0.0170 +21097TIP3 H118683 2.894 4.929 2.466 0.9105 -1.5348 -0.2348 +21097TIP3 H218684 2.863 4.937 2.318 0.0910 -0.0754 -0.0081 +21098TIP3 OH218685 1.083 5.518 0.707 -0.0960 -0.1910 0.0326 +21098TIP3 H118686 1.028 5.484 0.637 0.1742 0.5621 -0.5563 +21098TIP3 H218687 1.047 5.605 0.726 -0.8807 -0.8200 1.6261 +21099TIP3 OH218688 10.790 0.008 1.401 0.4330 -0.6193 0.1177 +21099TIP3 H118689 10.772 -0.034 1.486 -2.1391 0.1384 0.0235 +21099TIP3 H218690 10.804 0.100 1.423 0.9500 -0.6255 -0.1786 +21100TIP3 OH218691 2.225 5.449 0.039 0.1692 -0.6398 -0.3780 +21100TIP3 H118692 2.229 5.479 -0.052 1.0749 0.6426 0.0497 +21100TIP3 H218693 2.309 5.407 0.055 -0.1149 -1.1537 -0.2223 +21101TIP3 OH218694 5.321 4.466 11.686 -0.1429 0.2222 0.1342 +21101TIP3 H118695 5.226 4.466 11.691 -0.3300 2.7682 -1.6599 +21101TIP3 H218696 5.341 4.503 11.600 2.4984 -1.6006 -0.1701 +21102TIP3 OH218697 6.695 1.374 22.607 -0.0324 1.0020 0.0739 +21102TIP3 H118698 6.650 1.289 22.603 0.0061 1.0113 -0.6355 +21102TIP3 H218699 6.648 1.423 22.674 -1.1572 1.0454 -0.7263 +21103TIP3 OH218700 5.558 4.696 20.677 0.0670 0.4974 0.1453 +21103TIP3 H118701 5.517 4.694 20.590 3.4298 -1.9059 -1.6416 +21103TIP3 H218702 5.640 4.743 20.663 1.3583 -1.1926 1.5722 +21104TIP3 OH218703 3.446 4.859 1.844 -0.3271 0.0845 0.5064 +21104TIP3 H118704 3.354 4.866 1.871 -0.0159 -0.3339 1.7583 +21104TIP3 H218705 3.481 4.947 1.856 -0.6858 0.3805 -0.5117 +21105TIP3 OH218706 4.547 8.094 0.726 -0.2821 0.0993 0.1243 +21105TIP3 H118707 4.562 8.023 0.662 -0.9286 -0.1092 0.1977 +21105TIP3 H218708 4.504 8.051 0.799 0.0165 0.4349 0.4981 +21106TIP3 OH218709 1.783 8.188 21.735 0.1027 -0.1275 0.4212 +21106TIP3 H118710 1.738 8.127 21.676 -1.4840 1.0859 0.2941 +21106TIP3 H218711 1.847 8.134 21.781 -0.4324 -1.6388 -0.5110 +21107TIP3 OH218712 4.785 4.787 1.191 0.2956 0.1811 0.8060 +21107TIP3 H118713 4.799 4.728 1.117 0.7691 -1.2926 2.0247 +21107TIP3 H218714 4.870 4.827 1.207 0.4520 -0.2952 1.1930 +21108TIP3 OH218715 8.803 5.104 20.961 0.3570 0.3151 -0.0242 +21108TIP3 H118716 8.807 5.059 21.045 0.5208 2.4424 1.1890 +21108TIP3 H218717 8.892 5.135 20.946 -0.0701 1.6674 0.0636 +21109TIP3 OH218718 1.694 10.847 14.463 -0.2672 0.0033 -0.3269 +21109TIP3 H118719 1.764 10.891 14.512 0.5533 -2.3899 0.8223 +21109TIP3 H218720 1.613 10.887 14.495 0.4134 0.3522 1.0226 +21110TIP3 OH218721 10.297 2.984 19.820 0.8938 -0.3063 -0.0886 +21110TIP3 H118722 10.328 2.896 19.845 -1.1900 -1.1820 -0.3870 +21110TIP3 H218723 10.219 2.968 19.768 0.3197 1.7625 0.0477 +21111TIP3 OH218724 2.063 3.668 19.749 -0.3020 -0.4553 -0.8457 +21111TIP3 H118725 2.110 3.675 19.833 0.7053 -1.3920 -1.3124 +21111TIP3 H218726 2.091 3.745 19.700 -1.7090 0.6717 0.0410 +21112TIP3 OH218727 7.749 7.109 1.748 0.2169 -0.0854 -0.1749 +21112TIP3 H118728 7.703 7.033 1.714 2.0329 -1.2432 -0.1939 +21112TIP3 H218729 7.838 7.077 1.765 0.5069 1.5416 1.6514 +21113TIP3 OH218730 0.735 6.266 12.120 -0.5239 0.6335 0.7613 +21113TIP3 H118731 0.749 6.360 12.103 0.9893 0.4502 0.8722 +21113TIP3 H218732 0.658 6.263 12.177 -1.7958 1.6694 -0.8091 +21114TIP3 OH218733 10.009 0.538 1.023 0.0136 -0.0863 -0.0320 +21114TIP3 H118734 10.085 0.500 0.979 -0.0519 0.2604 -0.4594 +21114TIP3 H218735 10.013 0.504 1.112 0.4693 -0.3560 -0.1508 +21115TIP3 OH218736 7.799 5.868 3.020 -0.2528 0.2907 0.3688 +21115TIP3 H118737 7.894 5.857 3.015 -0.1883 0.1888 1.5187 +21115TIP3 H218738 7.779 5.936 2.956 0.4564 -0.3822 -0.6147 +21116TIP3 OH218739 4.017 7.592 23.517 -0.1505 0.5890 0.1754 +21116TIP3 H118740 4.017 7.637 23.433 -2.0469 0.2210 -0.0744 +21116TIP3 H218741 3.958 7.518 23.505 -1.3695 1.1415 2.1069 +21117TIP3 OH218742 5.048 5.542 11.941 0.0570 0.1869 -0.1270 +21117TIP3 H118743 5.120 5.596 11.974 0.3643 -0.9179 1.0754 +21117TIP3 H218744 5.090 5.459 11.917 -0.8563 -0.6110 0.9529 +21118TIP3 OH218745 5.499 8.800 0.547 -0.9623 -0.2023 -0.4677 +21118TIP3 H118746 5.486 8.713 0.583 -0.7340 0.4066 1.1515 +21118TIP3 H218747 5.573 8.791 0.487 -1.2870 -1.2169 -0.7307 +21119TIP3 OH218748 5.986 3.641 20.086 0.4433 0.0859 0.3002 +21119TIP3 H118749 5.906 3.593 20.065 2.3375 -3.2622 -0.0738 +21119TIP3 H218750 6.021 3.596 20.163 0.6402 3.2464 2.2030 +21120TIP3 OH218751 3.763 9.615 2.615 -0.3592 0.1582 0.1259 +21120TIP3 H118752 3.668 9.614 2.603 -0.4434 2.4281 0.2792 +21120TIP3 H218753 3.778 9.683 2.680 1.3999 -0.0608 -0.0179 +21121TIP3 OH218754 3.016 1.785 2.528 -0.0733 -0.5061 -0.1616 +21121TIP3 H118755 3.090 1.746 2.574 0.0006 1.0727 1.1675 +21121TIP3 H218756 3.050 1.805 2.441 0.9881 -0.1278 0.3157 +21122TIP3 OH218757 0.613 9.599 9.580 0.0127 0.1050 0.9371 +21122TIP3 H118758 0.518 9.598 9.581 -0.0017 -0.8247 0.2685 +21122TIP3 H218759 0.638 9.518 9.625 0.4587 -0.1248 0.2938 +21123TIP3 OH218760 7.095 10.002 22.855 0.5692 -0.3980 1.1443 +21123TIP3 H118761 7.007 10.009 22.892 0.1887 2.8390 -0.0613 +21123TIP3 H218762 7.084 9.947 22.778 -0.4473 -0.0293 1.0069 +21124TIP3 OH218763 9.145 11.620 2.045 -0.4261 -0.1936 0.6442 +21124TIP3 H118764 9.147 11.525 2.057 0.4539 -0.1274 1.0659 +21124TIP3 H218765 9.101 11.633 1.961 0.9571 -1.0489 -0.2442 +21125TIP3 OH218766 3.119 6.743 21.221 -0.1357 0.5250 1.0216 +21125TIP3 H118767 3.066 6.816 21.188 -0.0175 0.1485 -0.0286 +21125TIP3 H218768 3.076 6.717 21.302 -2.0468 -0.2744 -0.1833 +21126TIP3 OH218769 4.994 6.303 3.163 0.1338 -0.0601 0.7455 +21126TIP3 H118770 4.912 6.338 3.130 0.4807 -0.3034 -0.4483 +21126TIP3 H218771 4.977 6.282 3.254 -1.0026 0.2658 0.6218 +21127TIP3 OH218772 2.264 4.706 10.924 0.5444 0.0218 0.2826 +21127TIP3 H118773 2.248 4.680 10.833 0.3985 -0.2559 0.3887 +21127TIP3 H218774 2.177 4.714 10.963 0.6333 -2.0954 1.0332 +21128TIP3 OH218775 6.517 0.393 3.292 0.4424 0.2280 -0.1939 +21128TIP3 H118776 6.464 0.314 3.281 -0.5943 0.7936 0.5181 +21128TIP3 H218777 6.518 0.434 3.206 0.4385 -0.2397 -0.4133 +21129TIP3 OH218778 9.549 9.587 12.464 -0.1234 -0.0206 -0.1138 +21129TIP3 H118779 9.525 9.624 12.549 -0.0233 1.6772 -0.7774 +21129TIP3 H218780 9.469 9.544 12.433 -0.3311 -0.1394 0.5712 +21130TIP3 OH218781 8.837 9.891 21.134 -0.8009 0.1872 0.2869 +21130TIP3 H118782 8.747 9.904 21.104 0.1687 0.7363 -2.7159 +21130TIP3 H218783 8.858 9.971 21.182 -2.0398 -0.1762 1.4997 +21131TIP3 OH218784 9.971 1.183 20.253 0.6569 -0.2617 0.0410 +21131TIP3 H118785 9.879 1.167 20.229 1.1564 -1.5689 -1.1496 +21131TIP3 H218786 9.968 1.201 20.347 -1.1282 2.6632 -0.4537 +21132TIP3 OH218787 10.272 3.887 22.725 -0.0531 -0.1207 0.2461 +21132TIP3 H118788 10.195 3.838 22.694 -0.2921 -0.4320 1.2956 +21132TIP3 H218789 10.345 3.848 22.678 -0.5329 0.2389 -0.8396 +21133TIP3 OH218790 7.304 8.524 10.589 0.1348 0.9438 -0.0491 +21133TIP3 H118791 7.215 8.510 10.623 -0.1660 0.9268 -0.8186 +21133TIP3 H218792 7.343 8.436 10.588 -0.1804 0.8038 -0.6134 +21134TIP3 OH218793 10.121 7.507 12.480 -0.2272 -0.0420 -0.4159 +21134TIP3 H118794 10.039 7.465 12.453 0.1220 -1.7317 0.9639 +21134TIP3 H218795 10.119 7.503 12.576 0.4659 1.9323 -0.2819 +21135TIP3 OH218796 5.656 2.429 23.412 0.0864 -0.1386 -0.5441 +21135TIP3 H118797 5.643 2.518 23.379 -0.5313 -0.0975 -0.2116 +21135TIP3 H218798 5.597 2.423 23.488 0.1556 -0.8143 -0.5397 +21136TIP3 OH218799 3.880 3.642 21.416 -0.6449 0.6778 0.9238 +21136TIP3 H118800 3.956 3.695 21.441 0.0979 1.1084 -1.8350 +21136TIP3 H218801 3.912 3.552 21.421 0.3228 0.8732 -0.7318 +21137TIP3 OH218802 1.632 1.239 10.542 -0.2051 -0.4168 -0.2304 +21137TIP3 H118803 1.604 1.190 10.465 -0.4367 -0.3086 -0.2158 +21137TIP3 H218804 1.670 1.319 10.507 -1.5138 0.2417 -0.1882 +21138TIP3 OH218805 6.749 3.066 0.837 0.7028 -0.4265 0.2476 +21138TIP3 H118806 6.824 3.120 0.812 0.5055 1.3517 3.0280 +21138TIP3 H218807 6.673 3.110 0.799 0.6527 0.7360 1.6068 +21139TIP3 OH218808 9.741 9.221 1.623 0.1368 0.2611 -0.6032 +21139TIP3 H118809 9.657 9.214 1.579 -0.0708 1.9596 -0.5463 +21139TIP3 H218810 9.728 9.177 1.707 -0.3167 -0.5173 -1.0674 +21140TIP3 OH218811 5.254 6.809 2.004 0.0191 -0.3064 -0.1981 +21140TIP3 H118812 5.305 6.855 2.071 -0.5005 0.7973 -0.5446 +21140TIP3 H218813 5.294 6.722 1.999 1.5292 0.3542 -0.0895 +21141TIP3 OH218814 8.793 0.533 20.244 0.1071 -0.0137 -0.6265 +21141TIP3 H118815 8.717 0.579 20.279 0.8889 -0.1992 1.4305 +21141TIP3 H218816 8.796 0.451 20.293 1.0866 -0.4536 -1.3774 +21142TIP3 OH218817 9.677 6.474 9.869 -0.2048 -0.0180 0.2643 +21142TIP3 H118818 9.669 6.516 9.955 -0.2466 1.1442 -0.2867 +21142TIP3 H218819 9.689 6.546 9.808 2.1496 -0.9427 -0.4621 +21143TIP3 OH218820 9.753 11.521 1.617 -1.1710 0.3084 0.3731 +21143TIP3 H118821 9.796 11.605 1.602 0.4552 -0.1816 1.9224 +21143TIP3 H218822 9.705 11.534 1.699 2.3527 -1.3176 2.9189 +21144TIP3 OH218823 6.944 10.551 23.545 0.4517 0.0223 0.1264 +21144TIP3 H118824 7.023 10.566 23.494 -0.0745 3.2145 0.0233 +21144TIP3 H218825 6.971 10.564 23.636 0.1878 0.5683 0.1326 +21145TIP3 OH218826 2.276 5.202 12.132 0.7477 0.0305 -0.2096 +21145TIP3 H118827 2.301 5.292 12.111 1.7688 -0.7224 -2.5608 +21145TIP3 H218828 2.230 5.171 12.053 -0.9091 -1.0685 1.1224 +21146TIP3 OH218829 7.783 4.373 15.071 -0.0439 -0.6083 -0.2315 +21146TIP3 H118830 7.856 4.317 15.097 0.8927 -0.1250 -1.6851 +21146TIP3 H218831 7.809 4.407 14.985 -1.4652 0.4986 -0.2502 +21147TIP3 OH218832 9.947 10.688 20.947 0.4160 0.1737 -0.0606 +21147TIP3 H118833 9.992 10.614 20.906 -0.7177 -1.2143 1.0990 +21147TIP3 H218834 10.016 10.738 20.990 0.9879 -1.4686 1.0190 +21148TIP3 OH218835 2.721 1.805 2.495 0.0889 0.1120 0.1813 +21148TIP3 H118836 2.815 1.794 2.503 0.0727 -1.1886 -1.1159 +21148TIP3 H218837 2.686 1.716 2.488 -1.1038 0.6048 -0.6297 +21149TIP3 OH218838 4.514 10.572 2.041 0.1559 0.2075 0.0352 +21149TIP3 H118839 4.575 10.645 2.028 0.1612 0.1781 -0.1102 +21149TIP3 H218840 4.488 10.547 1.952 -0.9922 0.9964 0.1256 +21150TIP3 OH218841 0.369 9.793 20.751 -0.1456 -0.3512 0.3167 +21150TIP3 H118842 0.446 9.741 20.775 -0.4873 -0.9371 0.1581 +21150TIP3 H218843 0.307 9.778 20.822 0.2102 0.8483 0.9142 +21151TIP3 OH218844 6.516 4.041 21.789 0.1674 0.0240 0.3732 +21151TIP3 H118845 6.429 4.001 21.785 0.4524 -0.6027 0.3185 +21151TIP3 H218846 6.522 4.076 21.879 -0.7124 1.4257 -0.0824 +21152TIP3 OH218847 7.978 2.100 8.601 -0.1645 -0.3196 0.8519 +21152TIP3 H118848 8.026 2.072 8.679 -0.0159 -1.6767 0.3031 +21152TIP3 H218849 7.886 2.090 8.624 -0.1379 0.2395 1.1929 +21153TIP3 OH218850 5.399 10.679 2.363 0.4053 0.1522 -0.1008 +21153TIP3 H118851 5.319 10.640 2.330 -0.0035 1.8527 -1.2534 +21153TIP3 H218852 5.377 10.710 2.451 0.4573 -1.2588 0.4319 +21154TIP3 OH218853 1.329 11.063 12.157 -0.0818 -0.0088 -0.2307 +21154TIP3 H118854 1.353 11.037 12.245 0.2876 0.2529 -0.2548 +21154TIP3 H218855 1.245 11.108 12.167 0.1262 0.3203 0.0298 +21155TIP3 OH218856 9.793 5.621 22.971 -0.0791 -0.5613 -0.0633 +21155TIP3 H118857 9.777 5.711 23.002 -0.4809 0.0723 -1.9960 +21155TIP3 H218858 9.707 5.589 22.945 0.1285 -1.3688 0.2262 +21156TIP3 OH218859 9.806 5.464 9.780 -0.1715 0.4033 0.1476 +21156TIP3 H118860 9.811 5.466 9.876 -1.6199 -1.7475 0.3326 +21156TIP3 H218861 9.857 5.387 9.755 1.7843 1.9961 -1.0203 +21157TIP3 OH218862 1.796 11.427 21.405 0.6202 -0.1183 0.2979 +21157TIP3 H118863 1.825 11.391 21.321 0.4858 2.1392 -0.7809 +21157TIP3 H218864 1.738 11.360 21.441 0.0514 -0.8104 -1.7918 +21158TIP3 OH218865 5.505 7.731 2.108 -0.0048 0.3173 -0.4775 +21158TIP3 H118866 5.496 7.787 2.031 0.1528 -0.9370 -1.4282 +21158TIP3 H218867 5.511 7.793 2.181 -1.0818 1.5194 -1.3528 +21159TIP3 OH218868 10.881 5.686 21.045 -0.2896 0.7873 0.2630 +21159TIP3 H118869 10.950 5.619 21.053 -0.1817 0.8488 -0.1462 +21159TIP3 H218870 10.805 5.647 21.088 0.2449 1.0785 1.5407 +21160TIP3 OH218871 5.733 8.826 9.755 0.2552 -1.0526 0.0961 +21160TIP3 H118872 5.743 8.841 9.849 0.0753 -1.1227 0.1263 +21160TIP3 H218873 5.810 8.775 9.730 0.1902 -1.2221 0.2448 +21161TIP3 OH218874 5.727 2.599 22.463 -0.2274 0.0791 0.0387 +21161TIP3 H118875 5.717 2.609 22.369 0.3264 -1.5775 -0.2412 +21161TIP3 H218876 5.653 2.546 22.490 0.3784 -0.6727 0.2705 +21162TIP3 OH218877 4.432 1.936 12.537 0.0836 -0.2348 0.1224 +21162TIP3 H118878 4.407 2.000 12.603 -0.3582 1.2105 -1.3600 +21162TIP3 H218879 4.369 1.865 12.548 -0.8708 0.6240 0.3576 +21163TIP3 OH218880 10.950 6.664 22.947 0.2808 0.2808 -0.1863 +21163TIP3 H118881 10.887 6.717 22.897 -1.8238 -3.4285 -1.8953 +21163TIP3 H218882 11.017 6.640 22.882 1.1333 0.7160 0.5211 +21164TIP3 OH218883 8.019 1.910 7.876 0.1298 -0.3904 0.1929 +21164TIP3 H118884 8.070 1.838 7.839 0.3617 1.0142 -2.4163 +21164TIP3 H218885 7.935 1.907 7.829 0.2224 1.1360 -0.1234 +21165TIP3 OH218886 8.274 2.097 19.516 -0.0422 -0.3814 -0.0503 +21165TIP3 H118887 8.331 2.054 19.452 -1.3188 -0.5589 -1.1270 +21165TIP3 H218888 8.308 2.187 19.521 0.7086 -0.6526 -0.1894 +21166TIP3 OH218889 9.560 10.775 1.000 0.3328 0.4912 -0.0095 +21166TIP3 H118890 9.577 10.681 1.007 1.1503 0.4392 -2.1003 +21166TIP3 H218891 9.626 10.815 1.057 1.8489 -0.1214 -1.2388 +21167TIP3 OH218892 1.335 11.118 19.790 0.0916 0.5090 0.0045 +21167TIP3 H118893 1.351 11.144 19.881 -1.0244 -2.1878 1.1066 +21167TIP3 H218894 1.263 11.174 19.761 -0.7932 0.1921 1.4750 +21168TIP3 OH218895 7.940 6.967 0.411 0.5659 0.0317 -0.0571 +21168TIP3 H118896 7.914 6.980 0.502 1.4618 -0.1488 0.2385 +21168TIP3 H218897 7.858 6.963 0.363 0.1026 1.2257 0.5910 +21169TIP3 OH218898 3.321 6.448 2.938 -0.0968 0.3625 0.4880 +21169TIP3 H118899 3.354 6.534 2.963 0.1686 -0.5958 3.8707 +21169TIP3 H218900 3.352 6.389 3.006 -0.2746 -2.4783 -1.7036 +21170TIP3 OH218901 9.400 9.955 22.087 0.5508 -0.0712 0.0489 +21170TIP3 H118902 9.397 10.001 22.004 -0.5599 0.6247 0.4500 +21170TIP3 H218903 9.449 10.014 22.145 0.5275 -0.1322 0.1303 +21171TIP3 OH218904 10.652 3.068 21.106 0.5525 -0.7825 -0.1097 +21171TIP3 H118905 10.586 3.020 21.156 -0.8700 -0.2707 -1.4027 +21171TIP3 H218906 10.672 3.145 21.159 0.0874 -0.9322 0.2908 +21172TIP3 OH218907 1.821 7.886 18.960 0.6024 0.5468 -0.9214 +21172TIP3 H118908 1.913 7.863 18.945 -0.1884 -1.6508 -3.0231 +21172TIP3 H218909 1.783 7.807 18.999 -0.0804 2.0799 1.7894 +21173TIP3 OH218910 5.522 4.123 1.634 -0.1352 -0.0588 0.1031 +21173TIP3 H118911 5.516 4.152 1.543 1.1887 -1.1009 -0.3539 +21173TIP3 H218912 5.499 4.200 1.686 -0.6584 0.6197 -1.1004 +21174TIP3 OH218913 4.066 0.220 20.611 0.3793 -0.4335 -0.0260 +21174TIP3 H118914 4.129 0.149 20.620 1.0900 0.1094 -0.6682 +21174TIP3 H218915 4.118 0.296 20.584 -0.5400 0.0245 -0.5598 +21175TIP3 OH218916 5.390 0.397 2.421 -0.1540 -0.3279 -0.0693 +21175TIP3 H118917 5.479 0.393 2.387 1.0031 -0.0228 2.6735 +21175TIP3 H218918 5.359 0.307 2.419 0.7828 -0.6632 0.2941 +21176TIP3 OH218919 0.412 0.791 21.454 -0.0943 0.2740 0.6550 +21176TIP3 H118920 0.502 0.771 21.480 -0.5139 0.9578 2.8832 +21176TIP3 H218921 0.364 0.797 21.537 -2.3669 -0.7425 -0.4945 +21177TIP3 OH218922 10.311 5.172 20.603 -0.2408 -0.0453 0.4048 +21177TIP3 H118923 10.219 5.162 20.579 -0.1508 0.1858 -0.0428 +21177TIP3 H218924 10.343 5.242 20.546 0.5457 -1.0025 -0.3689 +21178TIP3 OH218925 0.480 3.463 11.342 -0.1568 -0.4838 0.1094 +21178TIP3 H118926 0.521 3.416 11.414 -0.4679 -0.5286 0.2571 +21178TIP3 H218927 0.387 3.448 11.353 -0.3952 1.4378 1.0779 +21179TIP3 OH218928 5.213 6.496 11.799 0.1767 -0.4206 0.2123 +21179TIP3 H118929 5.199 6.569 11.859 0.5074 -1.4981 1.6456 +21179TIP3 H218930 5.193 6.532 11.713 -0.8087 1.0335 1.0090 +21180TIP3 OH218931 6.746 10.738 3.521 -0.1745 -0.2609 0.0893 +21180TIP3 H118932 6.761 10.645 3.536 0.2550 -0.3712 -0.9365 +21180TIP3 H218933 6.747 10.748 3.426 0.6362 0.9278 0.1919 +21181TIP3 OH218934 6.974 3.556 2.826 0.4038 -0.3187 0.3397 +21181TIP3 H118935 7.035 3.556 2.900 1.4190 0.5446 -0.4737 +21181TIP3 H218936 6.999 3.480 2.774 -1.3018 -1.8559 1.6136 +21182TIP3 OH218937 5.220 10.226 23.069 0.3863 -0.2154 -0.3174 +21182TIP3 H118938 5.259 10.138 23.071 0.7425 -0.0920 -1.5059 +21182TIP3 H218939 5.294 10.285 23.053 -0.1225 0.1205 -1.4825 +21183TIP3 OH218940 4.091 2.940 20.204 0.0037 0.3244 -0.1839 +21183TIP3 H118941 4.112 3.007 20.269 -1.0187 0.0908 0.4126 +21183TIP3 H218942 4.042 2.987 20.137 2.7139 0.9801 -1.8411 +21184TIP3 OH218943 4.626 9.562 23.095 -0.0397 -0.2794 -0.5947 +21184TIP3 H118944 4.713 9.542 23.061 0.1769 -1.0575 0.3559 +21184TIP3 H218945 4.622 9.657 23.096 1.3893 -0.1816 0.7018 +21185TIP3 OH218946 0.094 2.456 21.249 -0.4932 -0.1921 0.4410 +21185TIP3 H118947 0.162 2.400 21.288 0.6662 0.2412 -0.8494 +21185TIP3 H218948 0.135 2.490 21.169 -2.9739 -1.5940 -1.5626 +21186TIP3 OH218949 9.644 5.409 4.159 -0.1251 0.1005 0.2043 +21186TIP3 H118950 9.557 5.408 4.199 -0.6063 -2.0679 -0.7459 +21186TIP3 H218951 9.627 5.401 4.065 1.0528 2.8306 -0.3281 +21187TIP3 OH218952 6.532 7.299 2.746 0.5256 -0.4911 0.1441 +21187TIP3 H118953 6.615 7.295 2.792 1.0911 1.5610 -0.5740 +21187TIP3 H218954 6.546 7.250 2.665 1.1236 0.0097 -0.0618 +21188TIP3 OH218955 4.794 3.502 2.909 0.3181 -0.0711 -0.2972 +21188TIP3 H118956 4.726 3.516 2.844 -0.5062 0.8569 0.7196 +21188TIP3 H218957 4.876 3.509 2.860 -0.2872 0.1851 -1.3055 +21189TIP3 OH218958 0.468 11.541 12.077 0.8221 -0.6739 0.1085 +21189TIP3 H118959 0.377 11.511 12.073 -0.0403 1.7981 0.0195 +21189TIP3 H218960 0.484 11.558 12.170 1.2440 -1.1280 0.1281 +21190TIP3 OH218961 7.934 6.262 10.177 0.3019 -0.8351 0.4061 +21190TIP3 H118962 8.007 6.324 10.172 -0.3562 -0.1319 -0.9421 +21190TIP3 H218963 7.879 6.284 10.102 -0.6481 -2.1828 0.6828 +21191TIP3 OH218964 9.111 0.735 1.522 0.1987 -0.3335 0.0064 +21191TIP3 H118965 9.106 0.708 1.613 0.8084 1.0139 0.4605 +21191TIP3 H218966 9.128 0.829 1.525 -0.2024 -0.1789 -1.4988 +21192TIP3 OH218967 3.696 8.611 21.385 -0.6192 0.1775 0.0771 +21192TIP3 H118968 3.733 8.523 21.390 2.0975 1.2427 0.2412 +21192TIP3 H218969 3.715 8.651 21.469 -0.0772 1.5399 -0.6547 +21193TIP3 OH218970 7.298 9.896 0.165 -0.2545 -0.0421 0.2451 +21193TIP3 H118971 7.351 9.976 0.174 1.0875 -0.7974 -0.6064 +21193TIP3 H218972 7.353 9.837 0.114 -0.3870 -2.2704 2.5022 +21194TIP3 OH218973 4.679 3.724 4.000 0.1765 0.9535 0.1654 +21194TIP3 H118974 4.651 3.646 4.048 1.0842 1.7479 2.1079 +21194TIP3 H218975 4.711 3.691 3.916 1.3439 -0.9010 1.2640 +21195TIP3 OH218976 11.414 0.488 12.966 -0.0960 0.0411 -0.1465 +21195TIP3 H118977 11.398 0.582 12.970 1.0209 0.2860 -1.0005 +21195TIP3 H218978 11.424 0.462 13.058 -0.0333 0.8171 0.0748 +21196TIP3 OH218979 6.595 4.033 2.223 0.2639 0.5373 -0.1917 +21196TIP3 H118980 6.588 4.118 2.266 -0.7904 -0.3565 1.5105 +21196TIP3 H218981 6.504 4.006 2.207 0.5921 -0.1234 -1.0438 +21197TIP3 OH218982 10.455 5.921 19.634 -0.4617 -0.1797 -0.3919 +21197TIP3 H118983 10.439 5.988 19.567 0.4713 -0.5336 -0.9901 +21197TIP3 H218984 10.536 5.878 19.606 -0.2002 -0.5172 0.8305 +21198TIP3 OH218985 0.541 10.838 1.313 0.4320 0.4302 0.2068 +21198TIP3 H118986 0.490 10.876 1.384 1.2925 0.9640 0.5582 +21198TIP3 H218987 0.480 10.781 1.266 -0.7164 1.7440 0.0591 +21199TIP3 OH218988 3.936 3.928 3.357 -0.7837 0.0778 0.0523 +21199TIP3 H118989 3.882 3.889 3.289 0.3714 0.5730 -1.1967 +21199TIP3 H218990 4.012 3.964 3.310 -0.4998 1.4384 1.4550 +21200TIP3 OH218991 3.508 3.285 0.807 -0.3079 0.1794 0.4077 +21200TIP3 H118992 3.526 3.226 0.734 0.0481 -0.3031 0.8751 +21200TIP3 H218993 3.413 3.292 0.810 -0.3329 -0.0077 0.0611 +21201TIP3 OH218994 7.907 8.166 1.543 -0.1612 0.7250 -0.5750 +21201TIP3 H118995 7.923 8.164 1.448 1.6416 -1.5369 -0.3142 +21201TIP3 H218996 7.956 8.242 1.574 -0.3415 1.1858 -1.3883 +21202TIP3 OH218997 3.087 1.278 21.922 -0.0031 -0.1385 0.2258 +21202TIP3 H118998 3.040 1.357 21.949 -1.7518 -1.0354 -0.0565 +21202TIP3 H218999 3.158 1.270 21.985 -0.8529 0.6865 1.3351 +21203TIP3 OH219000 9.706 0.805 1.236 0.0431 0.2493 -0.1984 +21203TIP3 H119001 9.719 0.739 1.168 1.1594 -0.1150 0.3479 +21203TIP3 H219002 9.673 0.756 1.311 1.7471 0.1239 0.5107 +21204TIP3 OH219003 6.776 11.013 19.573 -0.0181 -0.1239 0.0237 +21204TIP3 H119004 6.818 11.023 19.488 1.0018 -2.1463 0.2384 +21204TIP3 H219005 6.690 10.975 19.553 -0.2745 0.5445 -0.1687 +21205TIP3 OH219006 9.165 6.621 13.387 -0.5506 -0.2673 -0.2288 +21205TIP3 H119007 9.128 6.646 13.471 -0.0562 -0.4507 0.0445 +21205TIP3 H219008 9.148 6.696 13.330 0.6785 0.5924 0.4991 +21206TIP3 OH219009 2.482 1.738 19.719 -0.2639 -0.2718 -0.3212 +21206TIP3 H119010 2.547 1.741 19.789 0.9073 -2.4015 -1.2240 +21206TIP3 H219011 2.512 1.804 19.656 -0.4603 0.5668 0.4459 +21207TIP3 OH219012 11.614 8.776 2.742 0.1227 -0.0190 -0.0784 +21207TIP3 H119013 11.703 8.743 2.757 0.1401 0.6335 1.4643 +21207TIP3 H219014 11.626 8.869 2.723 -0.2540 0.1707 0.5969 +21208TIP3 OH219015 7.233 1.003 21.570 0.2268 -0.3575 -0.2492 +21208TIP3 H119016 7.214 0.919 21.529 0.6360 -0.6118 0.0742 +21208TIP3 H219017 7.325 1.020 21.547 0.3025 -0.2572 0.1304 +21209TIP3 OH219018 4.729 9.604 19.922 -0.3679 0.2697 0.3158 +21209TIP3 H119019 4.651 9.654 19.897 -1.2309 -0.6415 1.0977 +21209TIP3 H219020 4.743 9.544 19.849 1.0885 2.0467 -0.9558 +21210TIP3 OH219021 10.373 5.573 22.267 0.1816 -0.3312 -0.5016 +21210TIP3 H119022 10.334 5.518 22.199 0.5890 -1.9666 0.5410 +21210TIP3 H219023 10.302 5.589 22.329 0.1536 0.0350 -0.6273 +21211TIP3 OH219024 11.169 9.157 2.590 0.0734 0.1481 -0.1972 +21211TIP3 H119025 11.111 9.186 2.660 -0.6162 0.5160 -0.9061 +21211TIP3 H219026 11.113 9.154 2.513 1.6465 3.8976 -1.7147 +21212TIP3 OH219027 7.194 2.928 21.263 0.2026 -0.1471 0.4824 +21212TIP3 H119028 7.134 2.873 21.214 0.2693 2.0613 -2.3503 +21212TIP3 H219029 7.138 2.993 21.305 0.4224 1.0126 -0.9376 +21213TIP3 OH219030 3.054 5.397 19.939 0.3967 -0.7856 -0.1812 +21213TIP3 H119031 3.109 5.336 19.988 1.8462 0.3569 -0.3125 +21213TIP3 H219032 3.060 5.366 19.848 -0.0280 -1.2745 -0.0435 +21214TIP3 OH219033 0.552 8.898 23.551 -0.2748 0.2687 -0.3208 +21214TIP3 H119034 0.517 8.830 23.608 0.2883 0.8625 0.7526 +21214TIP3 H219035 0.604 8.851 23.486 -0.5656 -0.3860 -0.0821 +21215TIP3 OH219036 6.754 -0.014 22.845 0.1933 0.3612 0.3565 +21215TIP3 H119037 6.845 -0.039 22.858 0.3253 0.8182 0.3358 +21215TIP3 H219038 6.758 0.060 22.784 -0.2891 -0.5652 -0.8219 +21216TIP3 OH219039 1.406 1.457 22.354 0.5753 0.2862 0.3089 +21216TIP3 H119040 1.365 1.420 22.432 0.3734 -1.5418 -0.5859 +21216TIP3 H219041 1.338 1.453 22.287 1.6549 -1.3669 -0.7965 +21217TIP3 OH219042 4.939 6.973 3.566 -0.4942 0.3967 0.3475 +21217TIP3 H119043 4.851 6.959 3.531 -0.0021 0.0905 -0.7951 +21217TIP3 H219044 4.944 7.068 3.582 -0.4408 0.6892 -1.2487 +21218TIP3 OH219045 1.038 5.514 1.556 -0.1017 -0.0463 -0.3676 +21218TIP3 H119046 1.059 5.474 1.641 0.9100 1.4818 0.1467 +21218TIP3 H219047 1.120 5.511 1.507 -0.4642 -0.1510 -0.9808 +21219TIP3 OH219048 11.361 2.988 22.868 -0.2391 -0.3880 0.0894 +21219TIP3 H119049 11.383 2.904 22.827 -0.3571 -0.8175 0.8766 +21219TIP3 H219050 11.374 3.053 22.799 2.3617 -0.7355 0.1648 +21220TIP3 OH219051 9.276 9.620 19.728 0.2695 -0.1097 -0.5541 +21220TIP3 H119052 9.201 9.560 19.736 -1.5326 2.0984 0.2402 +21220TIP3 H219053 9.352 9.562 19.725 -1.2002 -2.4121 1.7724 +21221TIP3 OH219054 10.860 4.060 1.562 -0.0317 0.0476 -0.4315 +21221TIP3 H119055 10.776 4.083 1.522 -0.4565 -1.0781 -0.2115 +21221TIP3 H219056 10.865 4.115 1.640 -0.1331 0.7747 -0.9265 +21222TIP3 OH219057 4.142 1.729 0.932 -0.0155 0.4849 0.0670 +21222TIP3 H119058 4.132 1.735 0.837 -0.9845 1.4347 0.2068 +21222TIP3 H219059 4.175 1.640 0.947 -0.2074 0.1906 -1.1201 +21223TIP3 OH219060 1.901 6.147 20.287 -0.5217 -0.4118 -0.0255 +21223TIP3 H119061 1.806 6.137 20.291 -0.4001 -1.1587 2.0546 +21223TIP3 H219062 1.921 6.211 20.356 0.4042 0.6602 -1.2320 +21224TIP3 OH219063 6.534 10.490 1.849 0.2242 0.2242 0.2402 +21224TIP3 H119064 6.563 10.557 1.787 -1.4541 -0.7042 -1.6416 +21224TIP3 H219065 6.545 10.531 1.935 -1.4112 3.2218 -0.8553 +21225TIP3 OH219066 5.567 6.444 5.088 0.3654 -0.0732 -0.1315 +21225TIP3 H119067 5.539 6.358 5.057 0.1040 -0.4948 1.1934 +21225TIP3 H219068 5.496 6.503 5.062 -0.5618 -0.6744 0.8934 +21226TIP3 OH219069 10.426 9.219 15.074 0.0350 0.2800 -0.3872 +21226TIP3 H119070 10.481 9.293 15.099 1.9175 -1.2809 0.3719 +21226TIP3 H219071 10.393 9.184 15.157 0.3070 -0.5307 -0.6052 +21227TIP3 OH219072 3.910 6.553 2.383 0.0257 -0.4430 0.1180 +21227TIP3 H119073 3.977 6.622 2.382 -1.2433 0.8743 -1.9731 +21227TIP3 H219074 3.956 6.475 2.416 1.9064 0.9895 1.0873 +21228TIP3 OH219075 2.355 7.505 0.391 0.3440 -0.2717 -0.0425 +21228TIP3 H119076 2.410 7.573 0.353 -0.2454 1.6636 2.3092 +21228TIP3 H219077 2.364 7.517 0.486 -1.1150 -2.4044 0.4428 +21229TIP3 OH219078 7.073 6.353 22.704 0.2129 0.3016 0.1892 +21229TIP3 H119079 7.016 6.404 22.647 0.3151 0.6175 0.3666 +21229TIP3 H219080 7.013 6.305 22.761 0.1196 0.5602 0.3133 +21230TIP3 OH219081 8.980 7.116 22.486 -0.2454 0.6096 0.2920 +21230TIP3 H119082 9.050 7.168 22.445 0.4978 0.1162 0.9070 +21230TIP3 H219083 9.005 7.025 22.469 -0.8889 0.4284 0.2871 +21231TIP3 OH219084 2.907 11.442 14.244 0.0815 -0.5670 0.0743 +21231TIP3 H119085 2.814 11.446 14.224 0.1008 -0.5697 -0.0164 +21231TIP3 H219086 2.913 11.466 14.336 0.1614 1.1963 -0.3443 +21232TIP3 OH219087 9.427 9.141 2.802 -0.1540 -0.3869 -0.1829 +21232TIP3 H119088 9.360 9.202 2.771 -0.5460 -0.4745 0.4695 +21232TIP3 H219089 9.509 9.178 2.771 -0.6549 -2.2167 -4.3095 +21233TIP3 OH219090 4.041 7.196 10.908 0.3336 0.4197 -0.2673 +21233TIP3 H119091 4.027 7.280 10.952 -1.8468 -0.4377 0.8604 +21233TIP3 H219092 3.972 7.139 10.943 0.3410 -1.2055 -2.6361 +21234TIP3 OH219093 10.971 1.865 22.454 0.0327 -0.2061 -0.5707 +21234TIP3 H119094 11.042 1.902 22.402 0.6840 -0.6636 -0.0357 +21234TIP3 H219095 10.912 1.825 22.390 0.5417 -0.2928 -0.9889 +21235TIP3 OH219096 9.114 3.686 23.043 -0.3587 0.0753 -0.0827 +21235TIP3 H119097 9.040 3.680 23.103 -0.2678 -0.2404 -0.0033 +21235TIP3 H219098 9.139 3.779 23.046 -2.1336 0.6509 -1.8048 +21236TIP3 OH219099 10.371 9.133 22.713 0.4111 0.5496 -0.6798 +21236TIP3 H119100 10.388 9.198 22.781 0.5214 -0.3352 0.1450 +21236TIP3 H219101 10.276 9.119 22.716 0.4761 0.1746 -0.4028 +21237TIP3 OH219102 9.178 3.957 15.654 -0.0969 0.0076 -0.1796 +21237TIP3 H119103 9.139 3.996 15.732 -1.8394 -3.0961 0.6987 +21237TIP3 H219104 9.249 4.016 15.631 -1.6300 2.8603 1.7044 +21238TIP3 OH219105 3.598 2.500 2.833 0.5396 -0.0135 0.3275 +21238TIP3 H119106 3.606 2.509 2.738 2.4036 0.2564 0.4667 +21238TIP3 H219107 3.569 2.410 2.846 2.2152 -0.7140 -0.4711 +21239TIP3 OH219108 6.989 6.184 23.505 0.0532 -0.1361 0.5710 +21239TIP3 H119109 7.028 6.146 23.427 0.1725 -0.8622 0.9727 +21239TIP3 H219110 6.898 6.202 23.481 -0.4896 -2.2234 0.8479 +21240TIP3 OH219111 9.611 9.430 2.386 0.1632 -0.4904 0.1708 +21240TIP3 H119112 9.644 9.415 2.298 1.1120 -0.3364 0.4849 +21240TIP3 H219113 9.689 9.454 2.437 -0.6213 1.2264 0.6361 +21241TIP3 OH219114 4.905 0.465 0.868 0.3790 -0.1090 -0.3824 +21241TIP3 H119115 4.829 0.523 0.879 -1.2404 -2.0864 -0.5162 +21241TIP3 H219116 4.892 0.396 0.932 2.4340 -0.2075 -0.0012 +21242TIP3 OH219117 8.556 8.231 23.257 0.0539 0.5987 -0.3759 +21242TIP3 H119118 8.567 8.141 23.288 0.4456 0.5313 -0.6916 +21242TIP3 H219119 8.637 8.276 23.283 1.7582 -0.1753 -3.6593 +21243TIP3 OH219120 6.873 8.400 3.606 0.3475 0.3869 -0.4949 +21243TIP3 H119121 6.831 8.319 3.576 1.2870 0.3733 -1.8782 +21243TIP3 H219122 6.823 8.469 3.563 -1.2414 0.6890 1.6415 +21244TIP3 OH219123 7.107 5.667 3.928 0.1204 0.5211 0.4357 +21244TIP3 H119124 7.056 5.735 3.972 -1.7205 0.0333 -0.8598 +21244TIP3 H219125 7.060 5.650 3.847 -0.1438 -3.0432 1.1731 +21245TIP3 OH219126 2.551 3.521 1.354 -0.3471 -0.6372 0.0041 +21245TIP3 H119127 2.615 3.450 1.356 -0.5324 -0.8019 0.9415 +21245TIP3 H219128 2.466 3.476 1.358 -0.4653 -0.3716 0.5633 +21246TIP3 OH219129 9.214 5.569 20.657 0.4797 -0.0110 -0.0996 +21246TIP3 H119130 9.199 5.600 20.568 -0.5819 -0.6314 -0.1529 +21246TIP3 H219131 9.201 5.646 20.712 -0.0661 0.1026 -0.3882 +21247TIP3 OH219132 9.482 2.298 2.063 0.3533 -0.2085 0.3516 +21247TIP3 H119133 9.530 2.368 2.106 0.3907 -0.0725 0.0890 +21247TIP3 H219134 9.533 2.278 1.985 0.3596 -0.5496 0.4423 +21248TIP3 OH219135 3.284 3.073 0.688 0.3742 -0.7052 0.3839 +21248TIP3 H119136 3.254 3.042 0.602 1.3256 0.5797 -0.4574 +21248TIP3 H219137 3.374 3.042 0.695 0.5165 -0.2485 0.6200 +21249TIP3 OH219138 10.673 9.050 0.230 -0.4226 -0.5445 -0.0455 +21249TIP3 H119139 10.690 9.059 0.324 0.7214 1.0204 -0.3740 +21249TIP3 H219140 10.650 8.958 0.219 -0.4031 -0.7962 1.7413 +21250TIP3 OH219141 8.923 9.866 1.796 0.1224 -0.6614 -0.0346 +21250TIP3 H119142 8.873 9.883 1.717 0.0033 0.4113 0.2497 +21250TIP3 H219143 8.869 9.804 1.846 -1.0098 0.5648 0.3243 +21251TIP3 OH219144 9.178 1.190 21.447 0.2338 0.3914 -0.2543 +21251TIP3 H119145 9.192 1.113 21.392 0.2643 0.7461 -0.7510 +21251TIP3 H219146 9.224 1.170 21.528 2.9515 1.1667 -1.4890 +21252TIP3 OH219147 7.949 9.411 2.680 0.3627 0.2910 -0.3562 +21252TIP3 H119148 7.867 9.366 2.656 0.4782 -0.5056 0.6388 +21252TIP3 H219149 7.926 9.461 2.758 0.7926 0.1427 -0.1312 +21253TIP3 OH219150 10.689 1.857 21.783 0.4694 0.3664 -0.0613 +21253TIP3 H119151 10.705 1.781 21.840 0.0189 0.4623 0.1933 +21253TIP3 H219152 10.695 1.821 21.694 -1.4778 -0.3536 0.0476 +21254TIP3 OH219153 2.985 7.037 0.523 -0.0460 0.7177 -0.1532 +21254TIP3 H119154 3.021 6.996 0.445 -0.1980 -0.3061 0.3039 +21254TIP3 H219155 2.892 7.018 0.520 -0.0414 0.6053 0.3125 +21255TIP3 OH219156 1.115 6.869 21.335 0.2122 0.0290 -0.0064 +21255TIP3 H119157 1.202 6.827 21.329 0.7666 1.3068 -1.5759 +21255TIP3 H219158 1.130 6.958 21.304 -1.9612 -0.1773 -1.8777 +21256TIP3 OH219159 3.886 1.406 20.911 -0.5811 -0.1172 -0.0280 +21256TIP3 H119160 3.822 1.476 20.922 -0.6799 -0.2885 0.5022 +21256TIP3 H219161 3.971 1.452 20.909 -0.2550 -0.1837 4.2276 +21257TIP3 OH219162 11.003 4.332 23.149 0.5487 0.0730 -0.8652 +21257TIP3 H119163 11.081 4.387 23.163 0.4347 0.0013 0.0932 +21257TIP3 H219164 11.038 4.243 23.140 0.5418 -0.0423 0.1684 +21258TIP3 OH219165 7.614 10.995 23.538 -0.2877 -0.5267 -0.4664 +21258TIP3 H119166 7.596 10.912 23.495 0.4012 -0.9672 0.0836 +21258TIP3 H219167 7.689 11.031 23.491 1.3736 -1.6649 1.1831 +21259TIP3 OH219168 5.977 5.300 20.070 -0.5634 0.1485 0.2468 +21259TIP3 H119169 5.984 5.372 20.007 -1.9587 -1.8925 -2.4227 +21259TIP3 H219170 5.982 5.221 20.017 -2.4878 -1.7011 2.6088 +21260TIP3 OH219171 8.507 5.510 20.420 0.2261 -0.2907 0.2246 +21260TIP3 H119172 8.426 5.462 20.435 0.8588 -1.3111 0.5155 +21260TIP3 H219173 8.542 5.526 20.508 0.2834 0.2544 0.1068 +21261TIP3 OH219174 11.164 2.678 3.002 -0.2266 -0.0641 -0.6265 +21261TIP3 H119175 11.104 2.616 2.960 1.8425 -1.5869 -1.5008 +21261TIP3 H219176 11.195 2.734 2.931 0.1748 0.0571 -0.3610 +21262TIP3 OH219177 4.391 4.468 22.023 0.3091 -0.2894 0.3207 +21262TIP3 H119178 4.462 4.461 22.087 0.0211 -2.6945 0.4644 +21262TIP3 H219179 4.434 4.501 21.944 0.5949 3.1627 1.7285 +21263TIP3 OH219180 11.588 3.841 23.518 0.1517 -0.7978 -0.3248 +21263TIP3 H119181 11.573 3.935 23.520 -1.4480 -1.0369 -0.2553 +21263TIP3 H219182 11.628 3.821 23.603 1.0092 -0.1290 -0.5542 +21264TIP3 OH219183 2.786 5.872 14.798 0.5747 -0.2987 0.2534 +21264TIP3 H119184 2.737 5.819 14.735 1.4553 -2.1141 1.0329 +21264TIP3 H219185 2.854 5.914 14.746 0.9960 -1.3933 -0.1013 +21265TIP3 OH219186 8.215 0.106 1.616 -0.7283 0.6255 -0.1770 +21265TIP3 H119187 8.251 0.043 1.553 -1.7958 2.2193 -2.5432 +21265TIP3 H219188 8.194 0.053 1.693 1.8598 -1.2080 -0.5944 +21266TIP3 OH219189 4.612 6.260 8.191 0.0444 0.2693 -0.5431 +21266TIP3 H119190 4.631 6.218 8.275 -2.3895 -0.0038 -0.0488 +21266TIP3 H219191 4.691 6.311 8.171 1.6264 -1.5760 0.6681 +21267TIP3 OH219192 9.225 4.864 0.630 -0.2760 -0.3770 -0.5668 +21267TIP3 H119193 9.268 4.886 0.712 -1.5358 0.3208 -0.0681 +21267TIP3 H219194 9.289 4.884 0.562 -0.2622 1.8908 0.0606 +21268TIP3 OH219195 6.939 7.223 1.286 -0.6043 -0.0689 1.0199 +21268TIP3 H119196 6.867 7.174 1.326 0.9702 -0.2978 3.8516 +21268TIP3 H219197 6.993 7.155 1.243 -2.4359 0.2057 -2.0168 +21269TIP3 OH219198 8.920 11.253 12.368 -0.2800 0.6739 -0.1692 +21269TIP3 H119199 8.932 11.190 12.297 -1.1148 2.1930 -1.7268 +21269TIP3 H219200 8.881 11.202 12.439 1.4946 -1.0971 -0.3787 +21270TIP3 OH219201 2.984 9.664 3.779 -0.5639 0.4411 -0.1529 +21270TIP3 H119202 3.008 9.735 3.838 -0.9136 1.7595 -1.5230 +21270TIP3 H219203 3.029 9.587 3.814 0.7239 1.5618 0.7630 +21271TIP3 OH219204 1.249 8.398 22.303 -0.1267 -0.2264 -0.7467 +21271TIP3 H119205 1.278 8.331 22.241 3.7206 0.0699 0.4526 +21271TIP3 H219206 1.283 8.369 22.387 1.1034 2.8142 -0.0615 +21272TIP3 OH219207 10.572 4.293 20.317 0.0845 0.1570 -0.3154 +21272TIP3 H119208 10.576 4.236 20.240 -0.2243 -1.3358 0.7423 +21272TIP3 H219209 10.568 4.234 20.391 -1.3297 1.5434 0.7969 +21273TIP3 OH219210 7.831 10.654 1.029 0.2823 -0.0585 -0.0685 +21273TIP3 H119211 7.908 10.684 1.078 -0.7142 1.0209 0.9099 +21273TIP3 H219212 7.757 10.674 1.086 -0.7536 -0.8796 -1.0744 +21274TIP3 OH219213 6.807 1.995 0.823 -0.8954 -0.1994 -0.3903 +21274TIP3 H119214 6.876 2.043 0.777 -0.0459 0.1044 1.1320 +21274TIP3 H219215 6.751 2.064 0.861 -1.6776 -0.4420 -1.0868 +21275TIP3 OH219216 11.008 2.046 7.733 -0.2563 0.3476 0.4352 +21275TIP3 H119217 11.067 1.971 7.723 0.0067 0.7240 -1.0284 +21275TIP3 H219218 10.971 2.060 7.646 -0.3816 1.8609 0.6943 +21276TIP3 OH219219 8.199 5.963 0.763 0.2930 -0.0196 -0.3160 +21276TIP3 H119220 8.215 5.882 0.714 1.2624 0.1871 -0.3539 +21276TIP3 H219221 8.262 5.960 0.835 -0.5749 0.0654 0.4754 +21277TIP3 OH219222 2.251 8.733 2.373 0.2078 0.0895 0.1328 +21277TIP3 H119223 2.181 8.692 2.323 -1.5219 1.4096 1.3500 +21277TIP3 H219224 2.278 8.807 2.319 -0.1627 0.2493 0.1590 +21278TIP3 OH219225 5.720 11.424 23.171 0.6657 0.1052 0.6747 +21278TIP3 H119226 5.629 11.452 23.159 0.4113 -0.8337 0.3507 +21278TIP3 H219227 5.768 11.465 23.099 0.4734 0.4727 0.7533 +21279TIP3 OH219228 3.112 7.636 9.387 -0.1547 0.0679 -0.4035 +21279TIP3 H119229 3.110 7.576 9.312 1.4724 -1.1006 0.4151 +21279TIP3 H219230 3.100 7.580 9.463 1.5255 0.7311 0.4035 +21280TIP3 OH219231 9.717 0.033 14.029 0.2111 0.2803 0.4263 +21280TIP3 H119232 9.754 0.056 13.943 -0.5193 -0.5966 -0.1442 +21280TIP3 H219233 9.793 0.008 14.081 0.6915 1.0522 0.1141 +21281TIP3 OH219234 11.144 9.394 14.118 0.4958 -0.0864 -0.3863 +21281TIP3 H119235 11.074 9.459 14.114 2.3385 2.1754 1.4066 +21281TIP3 H219236 11.194 9.408 14.037 -0.1547 -0.5514 -0.8719 +21282TIP3 OH219237 1.768 0.737 14.692 0.5419 -0.0394 0.1829 +21282TIP3 H119238 1.757 0.718 14.599 -0.6587 0.2064 0.2466 +21282TIP3 H219239 1.693 0.694 14.734 1.0345 -0.0964 1.0277 +21283TIP3 OH219240 0.846 1.912 0.142 -0.3500 -0.4484 -0.3939 +21283TIP3 H119241 0.864 1.882 0.231 -1.1160 0.9944 0.2811 +21283TIP3 H219242 0.801 1.838 0.101 -0.2428 -1.0290 0.4973 +21284TIP3 OH219243 7.436 2.847 0.535 -0.2185 0.1728 -0.4314 +21284TIP3 H119244 7.346 2.869 0.511 -0.6349 -1.2982 -0.3022 +21284TIP3 H219245 7.434 2.834 0.630 0.5363 1.8702 -0.1444 +21285TIP3 OH219246 2.690 8.357 1.241 -0.6752 0.4610 -0.4476 +21285TIP3 H119247 2.683 8.364 1.146 0.2110 -0.3052 -0.5922 +21285TIP3 H219248 2.618 8.299 1.266 1.4606 -2.7920 -1.2102 +21286TIP3 OH219249 5.575 4.323 3.334 -0.2589 -0.5372 1.0266 +21286TIP3 H119250 5.648 4.323 3.272 -0.2584 0.8123 0.9994 +21286TIP3 H219251 5.554 4.231 3.346 2.2525 -1.0570 1.9954 +21287TIP3 OH219252 6.904 5.606 20.708 0.4643 -0.1681 -0.8752 +21287TIP3 H119253 6.951 5.689 20.719 0.3027 -0.4930 4.1642 +21287TIP3 H219254 6.972 5.539 20.718 0.0238 -0.6796 -1.2642 +21288TIP3 OH219255 1.438 5.930 13.336 -0.4208 0.6444 0.2186 +21288TIP3 H119256 1.442 5.906 13.428 1.6079 -0.6572 -0.1447 +21288TIP3 H219257 1.440 6.026 13.336 1.2404 0.6536 1.5218 +21289TIP3 OH219258 1.771 10.545 0.968 0.4540 -0.2852 0.2459 +21289TIP3 H119259 1.783 10.531 1.062 1.1191 -0.8272 0.0884 +21289TIP3 H219260 1.830 10.617 0.946 -0.0393 0.1500 0.3214 +21290TIP3 OH219261 4.492 9.515 11.540 -0.1208 0.1347 -0.0642 +21290TIP3 H119262 4.447 9.551 11.616 -0.4365 -0.7595 0.1909 +21290TIP3 H219263 4.575 9.562 11.536 -0.3751 0.6386 0.4508 +21291TIP3 OH219264 5.322 7.938 23.371 -0.3622 -0.3952 -0.0470 +21291TIP3 H119265 5.320 7.926 23.276 -1.1763 -2.1963 0.1583 +21291TIP3 H219266 5.378 7.868 23.403 0.4907 0.6356 0.7728 +21292TIP3 OH219267 7.461 4.604 1.588 0.9422 -0.6841 -0.2075 +21292TIP3 H119268 7.431 4.671 1.649 -1.4147 -2.2489 0.4942 +21292TIP3 H219269 7.552 4.589 1.612 0.4983 -0.2277 1.9718 +21293TIP3 OH219270 10.932 10.004 1.628 -0.0383 0.8090 -0.0387 +21293TIP3 H119271 10.973 10.089 1.609 -1.2962 1.7047 1.0815 +21293TIP3 H219272 10.899 9.974 1.543 0.4216 1.4334 -0.4532 +21294TIP3 OH219273 2.612 7.554 4.210 0.2909 -0.1289 -0.3873 +21294TIP3 H119274 2.617 7.625 4.275 0.7284 0.4422 -1.0404 +21294TIP3 H219275 2.533 7.574 4.159 0.8936 0.3918 -1.1394 +21295TIP3 OH219276 9.333 11.597 2.805 -0.0658 0.4304 -0.5178 +21295TIP3 H119277 9.387 11.656 2.858 -0.3740 0.7559 -0.5597 +21295TIP3 H219278 9.298 11.654 2.736 -0.9740 0.3570 -0.1173 +21296TIP3 OH219279 7.880 8.125 14.062 0.8128 0.3513 0.1049 +21296TIP3 H119280 7.865 8.216 14.039 1.4743 0.6117 0.6662 +21296TIP3 H219281 7.878 8.078 13.979 -1.5092 0.5668 -0.0002 +21297TIP3 OH219282 8.135 7.596 21.767 0.2627 -0.1593 -0.2446 +21297TIP3 H119283 8.096 7.517 21.731 0.8255 -0.3263 -0.5089 +21297TIP3 H219284 8.062 7.645 21.805 -0.5995 0.6687 -2.7858 +21298TIP3 OH219285 2.500 10.392 7.925 0.4205 -0.1770 0.5894 +21298TIP3 H119286 2.531 10.450 7.855 0.7220 -0.7358 0.2527 +21298TIP3 H219287 2.575 10.384 7.984 0.3050 -0.0483 0.7547 +21299TIP3 OH219288 8.810 8.574 20.125 0.3990 -0.5681 0.4472 +21299TIP3 H119289 8.740 8.620 20.078 -0.0094 -0.2959 1.2992 +21299TIP3 H219290 8.862 8.532 20.056 0.6363 0.9583 -0.3502 +21300TIP3 OH219291 9.385 8.278 2.387 -0.5457 0.7974 0.5458 +21300TIP3 H119292 9.409 8.348 2.327 -1.1375 -2.4307 -3.9398 +21300TIP3 H219293 9.289 8.273 2.381 -0.4865 -0.6112 0.3998 +21301TIP3 OH219294 7.562 4.513 22.312 0.0993 1.2246 0.3552 +21301TIP3 H119295 7.634 4.575 22.316 0.4910 0.8437 -0.4399 +21301TIP3 H219296 7.543 4.505 22.218 0.4166 -0.2499 0.3966 +21302TIP3 OH219297 9.646 6.686 22.018 -0.3350 -0.5675 -0.5683 +21302TIP3 H119298 9.602 6.643 21.945 1.1021 -1.2962 -1.0648 +21302TIP3 H219299 9.725 6.724 21.979 -0.3487 0.4282 0.3262 +21303TIP3 OH219300 1.921 9.281 19.918 0.0524 0.5267 -0.1569 +21303TIP3 H119301 1.945 9.363 19.961 -1.6561 0.8512 0.2652 +21303TIP3 H219302 2.001 9.229 19.919 0.7014 1.4884 1.2213 +21304TIP3 OH219303 11.198 3.964 0.141 -0.6521 -0.1743 0.7887 +21304TIP3 H119304 11.287 3.975 0.174 -0.2173 -1.2387 0.0339 +21304TIP3 H219305 11.149 4.039 0.176 0.5925 0.5531 1.0106 +21305TIP3 OH219306 3.447 8.082 2.969 0.0603 0.7767 -0.6491 +21305TIP3 H119307 3.448 8.123 3.055 1.2536 2.6444 -1.4774 +21305TIP3 H219308 3.531 8.035 2.963 -0.5464 -0.3604 -0.3547 +21306TIP3 OH219309 11.338 1.167 19.491 -0.7158 0.3500 -0.2555 +21306TIP3 H119310 11.343 1.177 19.586 0.5887 -1.0439 -0.1332 +21306TIP3 H219311 11.353 1.254 19.456 -2.0698 1.0412 0.8174 +21307TIP3 OH219312 10.617 10.325 3.073 0.9662 -0.3338 0.4972 +21307TIP3 H119313 10.625 10.417 3.049 -0.6680 -0.7211 -1.7866 +21307TIP3 H219314 10.651 10.321 3.162 1.0500 2.4759 0.6777 +21308TIP3 OH219315 1.335 4.354 1.325 0.4908 0.0444 -0.4446 +21308TIP3 H119316 1.374 4.316 1.403 0.4818 -1.6891 -1.2365 +21308TIP3 H219317 1.334 4.448 1.342 1.3581 -0.2100 1.2273 +21309TIP3 OH219318 4.460 4.437 23.071 -0.3634 0.1866 0.3276 +21309TIP3 H119319 4.392 4.369 23.071 0.0594 -0.2897 1.8982 +21309TIP3 H219320 4.423 4.507 23.124 -0.1505 0.4851 0.0790 +21310TIP3 OH219321 7.645 8.992 0.205 -0.0369 0.4418 -0.2231 +21310TIP3 H119322 7.641 8.935 0.128 0.6486 -0.6968 0.5653 +21310TIP3 H219323 7.672 9.077 0.170 -1.3934 0.3953 -1.4580 +21311TIP3 OH219324 2.776 7.436 21.085 -0.6308 0.2789 0.0756 +21311TIP3 H119325 2.783 7.458 20.992 -0.3877 0.9255 0.2390 +21311TIP3 H219326 2.700 7.379 21.091 -1.9518 1.9087 -0.2457 +21312TIP3 OH219327 7.485 6.918 12.903 -0.1943 0.2942 0.8767 +21312TIP3 H119328 7.528 6.977 12.841 1.9704 -1.6807 0.3479 +21312TIP3 H219329 7.409 6.885 12.855 -1.0368 2.0395 0.9282 +21313TIP3 OH219330 1.255 9.647 1.687 -0.6470 -0.1210 0.3437 +21313TIP3 H119331 1.287 9.563 1.652 0.7669 -0.9374 3.2707 +21313TIP3 H219332 1.285 9.712 1.623 -0.5572 -1.6967 -1.3099 +21314TIP3 OH219333 7.387 9.164 10.176 -0.4124 0.1257 0.5322 +21314TIP3 H119334 7.403 9.074 10.206 0.8470 -0.2777 -1.2022 +21314TIP3 H219335 7.425 9.219 10.245 -0.3388 -0.6776 1.1521 +21315TIP3 OH219336 0.140 2.804 19.274 -0.0412 -0.2577 -0.4971 +21315TIP3 H119337 0.174 2.766 19.194 0.6602 0.2498 -0.4484 +21315TIP3 H219338 0.218 2.829 19.324 -0.4789 0.9451 -0.3931 +21316TIP3 OH219339 3.967 9.722 21.688 0.2368 0.5072 0.1826 +21316TIP3 H119340 3.958 9.685 21.600 0.6709 -0.1912 0.4204 +21316TIP3 H219341 4.060 9.708 21.710 0.4867 2.0062 0.1737 +21317TIP3 OH219342 6.536 0.961 7.934 0.2822 0.5167 0.6211 +21317TIP3 H119343 6.563 1.043 7.892 -0.1347 0.9220 1.1203 +21317TIP3 H219344 6.479 0.919 7.871 -1.3356 1.7052 1.2207 +21318TIP3 OH219345 4.199 2.397 21.344 -0.3085 0.1751 -0.5173 +21318TIP3 H119346 4.177 2.387 21.251 0.5949 -3.2837 -0.4775 +21318TIP3 H219347 4.125 2.358 21.390 0.7659 -1.2655 0.0386 +21319TIP3 OH219348 5.440 7.566 20.422 0.0241 0.5196 -0.1178 +21319TIP3 H119349 5.495 7.493 20.452 -2.2298 -0.1226 2.9659 +21319TIP3 H219350 5.355 7.526 20.404 -0.4346 1.9826 -1.4595 +21320TIP3 OH219351 5.455 2.676 22.131 0.5145 -0.0654 0.3516 +21320TIP3 H119352 5.397 2.751 22.123 0.2636 -0.2225 0.6710 +21320TIP3 H219353 5.404 2.611 22.180 0.3474 -0.8293 -0.7991 +21321TIP3 OH219354 0.686 2.508 0.658 -0.6170 -0.0876 -0.0008 +21321TIP3 H119355 0.634 2.439 0.616 -1.8082 1.0419 -0.4649 +21321TIP3 H219356 0.766 2.513 0.606 1.2771 -3.5860 2.2082 +21322TIP3 OH219357 4.353 0.202 0.783 0.2383 0.2756 -0.0995 +21322TIP3 H119358 4.331 0.258 0.709 1.1998 1.2427 0.3288 +21322TIP3 H219359 4.373 0.262 0.854 -0.6627 -0.6401 0.9566 +21323TIP3 OH219360 2.206 10.617 0.677 0.8946 -0.4310 -0.4606 +21323TIP3 H119361 2.250 10.667 0.746 -1.0664 1.4527 -0.4919 +21323TIP3 H219362 2.268 10.617 0.604 1.6575 0.3876 0.1757 +21324TIP3 OH219363 4.942 7.307 3.475 -0.3940 0.0401 0.2767 +21324TIP3 H119364 4.887 7.320 3.552 -2.3200 0.6727 -1.1302 +21324TIP3 H219365 4.886 7.331 3.401 2.0953 1.7372 -1.2097 +21325TIP3 OH219366 5.024 2.310 23.495 -0.3822 -0.3581 0.4878 +21325TIP3 H119367 5.117 2.328 23.479 -0.5082 1.0263 1.1707 +21325TIP3 H219368 5.022 2.219 23.523 0.9691 -0.0017 1.8783 +21326TIP3 OH219369 11.293 5.826 2.762 0.5570 -0.1662 0.0480 +21326TIP3 H119370 11.295 5.766 2.687 1.5083 -1.4716 1.0671 +21326TIP3 H219371 11.261 5.908 2.726 -0.5934 -1.2153 -1.4480 +21327TIP3 OH219372 7.425 0.661 21.567 -0.1607 0.3218 0.0074 +21327TIP3 H119373 7.519 0.655 21.554 -0.0022 0.9384 0.7952 +21327TIP3 H219374 7.414 0.674 21.661 -1.1069 -1.1244 0.1233 +21328TIP3 OH219375 10.430 6.061 2.381 0.4845 0.0880 0.0996 +21328TIP3 H119376 10.406 6.083 2.472 1.5235 0.9349 0.1841 +21328TIP3 H219377 10.382 6.124 2.328 -0.2083 -0.4767 0.0403 +21329TIP3 OH219378 4.941 9.210 20.735 -0.3405 -0.1360 0.7005 +21329TIP3 H119379 4.964 9.269 20.807 -1.0617 -0.2575 1.0436 +21329TIP3 H219380 4.898 9.136 20.778 1.6253 -1.5194 0.3962 +21330TIP3 OH219381 10.017 2.907 22.614 -0.5686 0.1139 0.7156 +21330TIP3 H119382 9.977 2.820 22.619 1.6317 -1.1217 -1.1872 +21330TIP3 H219383 9.996 2.938 22.526 -0.6615 1.1696 1.1015 +21331TIP3 OH219384 0.383 1.838 22.020 0.1018 0.1197 -0.2156 +21331TIP3 H119385 0.442 1.877 21.955 1.3274 -0.0800 0.7448 +21331TIP3 H219386 0.350 1.913 22.069 1.4740 0.1044 0.8064 +21332TIP3 OH219387 7.451 10.834 21.675 -0.4415 -0.4260 0.3703 +21332TIP3 H119388 7.376 10.889 21.698 -0.2277 -0.3094 0.8118 +21332TIP3 H219389 7.480 10.797 21.759 -0.7418 -1.4138 0.0473 +21333TIP3 OH219390 10.011 6.016 22.972 0.5169 -0.7311 0.0821 +21333TIP3 H119391 9.924 5.977 22.980 -0.0981 0.4366 -0.7475 +21333TIP3 H219392 10.016 6.080 23.042 0.3850 -0.2011 -0.3911 +21334TIP3 OH219393 2.850 4.860 22.268 0.2461 0.3063 -0.3679 +21334TIP3 H119394 2.807 4.852 22.353 0.2750 1.0267 -0.2770 +21334TIP3 H219395 2.835 4.775 22.225 0.7866 -0.3027 0.6067 +21335TIP3 OH219396 0.609 9.630 2.427 0.6115 0.0726 0.6587 +21335TIP3 H119397 0.616 9.639 2.332 1.9083 -0.1228 0.7143 +21335TIP3 H219398 0.538 9.568 2.441 0.3953 0.1236 -0.1820 +21336TIP3 OH219399 11.184 4.507 22.383 0.1108 0.2752 0.4952 +21336TIP3 H119400 11.272 4.512 22.345 0.1296 0.8185 0.6013 +21336TIP3 H219401 11.192 4.442 22.453 -0.0794 -1.2231 -0.8238 +21337TIP3 OH219402 3.258 3.671 3.782 0.4213 -0.4415 -0.1012 +21337TIP3 H119403 3.225 3.591 3.742 -1.4309 -0.3624 1.1208 +21337TIP3 H219404 3.191 3.737 3.762 2.3657 1.1153 -1.9312 +21338TIP3 OH219405 8.414 5.388 3.601 -0.0011 0.2700 0.5479 +21338TIP3 H119406 8.349 5.337 3.649 1.1663 -1.5013 0.3495 +21338TIP3 H219407 8.425 5.468 3.653 0.7427 -1.2817 2.9516 +21339TIP3 OH219408 10.648 11.395 2.799 0.0334 0.3082 -0.0862 +21339TIP3 H119409 10.677 11.352 2.880 -0.8472 1.9376 1.1636 +21339TIP3 H219410 10.715 11.462 2.783 0.3948 -0.2383 -0.9438 +21340TIP3 OH219411 6.189 9.143 18.799 -0.2529 -0.6906 -0.3713 +21340TIP3 H119412 6.266 9.147 18.856 -1.3559 0.3900 1.1460 +21340TIP3 H219413 6.204 9.211 18.734 0.5303 -1.1907 -0.7308 +21341TIP3 OH219414 6.621 1.745 4.128 -0.0851 -0.4483 -0.1687 +21341TIP3 H119415 6.639 1.660 4.168 1.7064 -0.4882 -0.9381 +21341TIP3 H219416 6.706 1.790 4.129 -0.5406 0.5164 -1.6188 +21342TIP3 OH219417 5.262 11.376 2.598 -0.3351 0.6801 0.7624 +21342TIP3 H119418 5.272 11.408 2.509 0.1416 1.6278 1.1335 +21342TIP3 H219419 5.263 11.456 2.652 -0.6536 0.1277 1.6079 +21343TIP3 OH219420 1.038 5.009 22.434 0.0292 -0.1786 0.1497 +21343TIP3 H119421 1.104 5.077 22.424 -1.4189 1.3109 0.2096 +21343TIP3 H219422 1.066 4.939 22.375 0.2112 1.5905 -2.0176 +21344TIP3 OH219423 1.905 9.856 20.190 0.2742 0.0672 0.1646 +21344TIP3 H119424 1.958 9.912 20.248 1.2251 0.6081 -1.1900 +21344TIP3 H219425 1.964 9.785 20.165 -0.5007 -0.8107 0.7514 +21345TIP3 OH219426 7.831 1.137 3.306 0.4917 0.0860 0.3958 +21345TIP3 H119427 7.813 1.056 3.354 -0.9022 0.7087 0.9652 +21345TIP3 H219428 7.869 1.107 3.223 -0.7674 -1.2156 0.2435 +21346TIP3 OH219429 1.927 7.272 21.473 -0.0235 -0.5094 -0.7027 +21346TIP3 H119430 1.974 7.316 21.544 0.3081 -1.2801 -0.4323 +21346TIP3 H219431 1.951 7.321 21.395 -0.1301 0.1506 -0.3290 +21347TIP3 OH219432 5.966 3.704 1.028 -0.2566 -0.6270 -0.2319 +21347TIP3 H119433 5.945 3.619 1.066 -1.3653 -0.2377 0.0587 +21347TIP3 H219434 5.883 3.750 1.025 -0.5488 -1.0618 -4.3252 +21348TIP3 OH219435 4.911 7.956 12.423 -0.4417 0.2526 -0.0368 +21348TIP3 H119436 4.952 7.940 12.508 -1.3730 -1.3467 0.1451 +21348TIP3 H219437 4.845 8.024 12.440 -0.7549 -0.1989 0.5592 +21349TIP3 OH219438 4.127 9.093 23.306 -0.3165 0.4999 0.0165 +21349TIP3 H119439 4.132 9.005 23.345 -1.9828 0.7917 0.9813 +21349TIP3 H219440 4.183 9.147 23.362 0.2985 0.1748 -0.2707 +21350TIP3 OH219441 5.880 7.670 23.300 -0.3162 -0.3784 0.0991 +21350TIP3 H119442 5.869 7.681 23.394 -1.6890 -1.4503 0.1037 +21350TIP3 H219443 5.832 7.589 23.280 -1.9737 0.9874 -1.8460 +21351TIP3 OH219444 10.546 6.287 22.640 -0.2554 -0.8894 -0.2266 +21351TIP3 H119445 10.473 6.225 22.642 -0.0894 -1.0743 0.4795 +21351TIP3 H219446 10.622 6.235 22.667 0.0459 -0.5800 -0.4732 +21352TIP3 OH219447 2.361 8.689 2.959 -0.5106 -0.1329 0.2779 +21352TIP3 H119448 2.439 8.743 2.957 -0.6751 0.1272 -2.1108 +21352TIP3 H219449 2.378 8.620 2.894 -0.9763 -2.0343 2.0415 +21353TIP3 OH219450 4.077 2.481 2.660 -0.1016 -0.1869 0.0883 +21353TIP3 H119451 4.020 2.414 2.623 -0.8928 -0.1050 1.1211 +21353TIP3 H219452 4.042 2.497 2.748 1.1968 0.2464 0.5534 +21354TIP3 OH219453 2.407 1.472 19.786 0.3260 -0.0639 -0.2429 +21354TIP3 H119454 2.469 1.438 19.851 0.3403 1.5170 0.6140 +21354TIP3 H219455 2.447 1.553 19.755 0.7024 -1.1574 -2.8572 +21355TIP3 OH219456 0.047 4.233 1.347 -0.6276 0.3022 -0.3776 +21355TIP3 H119457 -0.026 4.189 1.305 -1.8752 -0.1692 2.1452 +21355TIP3 H219458 0.016 4.322 1.362 -0.2622 0.4080 -0.2354 +21356TIP3 OH219459 6.805 8.803 1.124 0.1944 -0.4129 0.7768 +21356TIP3 H119460 6.805 8.715 1.162 -0.1843 -0.9643 -0.4480 +21356TIP3 H219461 6.883 8.805 1.069 -0.1783 -0.2409 0.2464 +21357TIP3 OH219462 11.425 5.479 13.464 -0.3360 -0.1108 -0.3310 +21357TIP3 H119463 11.339 5.482 13.506 -0.2294 0.2037 -0.1319 +21357TIP3 H219464 11.412 5.519 13.378 0.3000 3.2054 0.9342 +21358TIP3 OH219465 4.763 10.479 22.307 -0.3012 1.1819 -0.6061 +21358TIP3 H119466 4.680 10.459 22.264 -0.8200 -2.4216 1.6624 +21358TIP3 H219467 4.827 10.421 22.266 1.0503 3.3224 -1.7497 +21359TIP3 OH219468 5.970 9.155 22.586 -0.1703 -0.4324 0.4929 +21359TIP3 H119469 5.976 9.227 22.648 -1.4948 -2.0062 2.5623 +21359TIP3 H219470 5.907 9.185 22.520 0.4193 0.8364 0.4798 +21360TIP3 OH219471 2.429 5.947 3.012 -0.4270 0.1920 -0.1743 +21360TIP3 H119472 2.482 5.930 2.934 -1.0420 -1.4524 -0.2806 +21360TIP3 H219473 2.452 5.877 3.073 -1.5195 0.1917 0.2742 +21361TIP3 OH219474 5.798 3.451 11.483 -0.0291 0.3756 -0.4018 +21361TIP3 H119475 5.839 3.389 11.423 -0.3528 1.1199 -1.4018 +21361TIP3 H219476 5.704 3.431 11.477 -0.1036 0.7546 -0.4853 +21362TIP3 OH219477 9.435 0.346 3.269 0.9257 0.1486 0.0205 +21362TIP3 H119478 9.469 0.392 3.346 0.6589 2.1038 -0.9542 +21362TIP3 H219479 9.390 0.414 3.218 -1.0774 -1.5664 -0.6578 +21363TIP3 OH219480 9.489 6.794 12.304 0.0913 -0.5179 -0.4735 +21363TIP3 H119481 9.566 6.743 12.328 -0.1878 -0.0415 1.6114 +21363TIP3 H219482 9.421 6.766 12.365 -0.2031 1.9499 0.4481 +21364TIP3 OH219483 9.325 4.223 4.009 -0.3720 -0.4818 0.4369 +21364TIP3 H119484 9.294 4.143 3.967 0.4015 -0.3831 -0.3402 +21364TIP3 H219485 9.411 4.201 4.044 -1.2351 -0.7554 2.5987 +21365TIP3 OH219486 8.663 2.782 21.062 -0.2075 0.1406 0.3423 +21365TIP3 H119487 8.634 2.788 21.153 -2.9450 2.9963 -0.5280 +21365TIP3 H219488 8.745 2.832 21.060 1.4662 -2.3377 1.6275 +21366TIP3 OH219489 5.856 5.673 23.412 0.5959 -0.4349 0.5698 +21366TIP3 H119490 5.832 5.670 23.319 -0.1377 -3.4346 0.7711 +21366TIP3 H219491 5.946 5.641 23.414 0.3029 -1.2549 0.9564 +21367TIP3 OH219492 9.265 4.231 22.554 0.4040 -0.1889 -0.8220 +21367TIP3 H119493 9.352 4.244 22.517 0.0570 0.3655 -1.4784 +21367TIP3 H219494 9.207 4.281 22.497 -0.2688 -0.0379 -0.0342 +21368TIP3 OH219495 5.981 2.569 23.532 -0.6276 0.2042 0.3421 +21368TIP3 H119496 5.947 2.498 23.585 -0.3447 -0.5708 -0.4866 +21368TIP3 H219497 5.922 2.643 23.549 -1.1384 -0.3354 0.9267 +21369TIP3 OH219498 9.533 2.792 22.763 -0.4646 0.0182 0.1241 +21369TIP3 H119499 9.492 2.755 22.842 -0.0797 0.4303 0.5189 +21369TIP3 H219500 9.523 2.886 22.773 -1.0278 0.0535 -0.6623 +21370TIP3 OH219501 4.336 3.325 14.013 0.7835 0.0770 -0.3374 +21370TIP3 H119502 4.285 3.280 14.080 0.7148 0.1120 -0.3646 +21370TIP3 H219503 4.302 3.415 14.014 -1.4495 -0.6222 -2.5592 +21371TIP3 OH219504 1.143 3.297 2.475 0.2949 0.2597 0.4179 +21371TIP3 H119505 1.113 3.339 2.555 -0.7433 -1.4128 0.9452 +21371TIP3 H219506 1.104 3.210 2.477 0.9244 -0.1152 -1.5080 +21372TIP3 OH219507 0.222 5.355 21.597 -0.0012 -0.4345 0.2014 +21372TIP3 H119508 0.215 5.292 21.669 0.9859 -0.3992 0.3514 +21372TIP3 H219509 0.161 5.323 21.531 -2.0394 0.3472 1.6267 +21373TIP3 OH219510 0.147 7.933 20.733 -0.4680 -0.2942 -0.0737 +21373TIP3 H119511 0.164 7.936 20.827 -0.7530 0.4385 -0.0353 +21373TIP3 H219512 0.099 7.852 20.720 2.1248 -1.9339 -0.0498 +21374TIP3 OH219513 1.880 1.343 20.659 0.3127 0.4380 0.0732 +21374TIP3 H119514 1.922 1.371 20.740 0.9680 -2.6046 0.9094 +21374TIP3 H219515 1.788 1.334 20.681 0.9864 -4.5669 2.0246 +21375TIP3 OH219516 5.229 0.160 21.781 0.6286 -0.1741 -0.1162 +21375TIP3 H119517 5.291 0.217 21.826 0.9012 0.5599 -1.3881 +21375TIP3 H219518 5.280 0.083 21.758 1.3459 0.8183 -1.9703 +21376TIP3 OH219519 7.289 5.096 21.833 0.1889 0.3846 0.3151 +21376TIP3 H119520 7.222 5.033 21.860 0.3791 0.9359 2.2206 +21376TIP3 H219521 7.287 5.093 21.737 -2.1636 -0.0319 0.3110 +21377TIP3 OH219522 9.593 0.683 8.482 -0.1887 0.3959 -0.3296 +21377TIP3 H119523 9.663 0.643 8.534 0.4359 -0.4084 -1.7280 +21377TIP3 H219524 9.512 0.652 8.523 0.2883 -0.4921 -0.0319 +21378TIP3 OH219525 2.816 7.711 11.150 -0.8755 -0.6396 0.4496 +21378TIP3 H119526 2.796 7.640 11.091 -1.0589 0.1317 -0.4368 +21378TIP3 H219527 2.733 7.757 11.163 -0.8264 -0.7543 1.2604 +21379TIP3 OH219528 7.204 5.456 0.566 0.6243 -0.1228 0.4258 +21379TIP3 H119529 7.257 5.409 0.630 0.2607 -1.0037 0.0918 +21379TIP3 H219530 7.138 5.503 0.618 -0.4115 -1.7606 0.6703 +21380TIP3 OH219531 0.864 11.229 21.889 0.1485 -0.2899 0.0318 +21380TIP3 H119532 0.853 11.322 21.909 0.3984 -0.3243 0.3280 +21380TIP3 H219533 0.837 11.221 21.797 -0.9714 -0.1213 0.3321 +21381TIP3 OH219534 6.519 8.298 0.441 0.0613 -0.1679 0.0565 +21381TIP3 H119535 6.564 8.381 0.449 0.7521 -0.6366 1.3502 +21381TIP3 H219536 6.528 8.257 0.527 -0.0330 -1.6913 -0.6139 +21382TIP3 OH219537 11.138 2.972 0.171 0.1928 0.0478 -0.0562 +21382TIP3 H119538 11.090 3.055 0.163 -0.4411 -0.4598 -1.9032 +21382TIP3 H219539 11.230 2.998 0.172 0.0114 0.7730 -0.9091 +21383TIP3 OH219540 7.834 4.897 -0.026 0.1299 0.4554 -0.0416 +21383TIP3 H119541 7.807 4.874 0.063 1.5566 1.1642 0.6106 +21383TIP3 H219542 7.823 4.992 -0.030 3.2714 0.9721 0.6231 +21384TIP3 OH219543 10.071 7.010 22.457 0.3134 0.2816 0.2702 +21384TIP3 H119544 10.038 7.027 22.545 -0.5624 -0.1394 0.0288 +21384TIP3 H219545 10.162 6.982 22.470 -0.2665 -1.2735 1.1782 +21385TIP3 OH219546 11.228 11.531 9.767 0.1173 -0.1065 0.2635 +21385TIP3 H119547 11.236 11.556 9.675 0.6974 1.0637 0.6178 +21385TIP3 H219548 11.148 11.574 9.796 0.6625 0.6692 0.6507 +21386TIP3 OH219549 2.988 1.763 23.140 0.0180 0.2007 0.1514 +21386TIP3 H119550 2.905 1.799 23.109 0.9851 1.6085 -0.9671 +21386TIP3 H219551 3.012 1.817 23.215 -0.3236 -0.5619 0.8255 +21387TIP3 OH219552 10.363 0.096 12.591 0.2598 -0.4989 0.1366 +21387TIP3 H119553 10.319 0.142 12.661 0.4991 -1.0796 0.6805 +21387TIP3 H219554 10.337 0.004 12.602 -2.7872 -0.2170 -2.7857 +21388TIP3 OH219555 0.703 2.572 20.969 0.5309 0.0236 0.2444 +21388TIP3 H119556 0.681 2.624 21.046 -1.0698 0.1065 -0.2282 +21388TIP3 H219557 0.747 2.495 21.004 -0.5141 -0.1243 1.3030 +21389TIP3 OH219558 6.391 3.561 2.856 -0.0542 0.0167 0.0645 +21389TIP3 H119559 6.463 3.543 2.917 -0.3695 -0.7335 0.2269 +21389TIP3 H219560 6.360 3.648 2.881 -0.0172 -0.1787 0.8178 +21390TIP3 OH219561 4.769 5.674 19.003 -0.0030 -0.9155 0.6312 +21390TIP3 H119562 4.790 5.762 19.033 -0.6889 0.2711 -2.0582 +21390TIP3 H219563 4.677 5.678 18.977 0.1799 -2.1490 -0.3357 +21391TIP3 OH219564 3.772 2.560 20.383 0.6390 0.6971 -0.1366 +21391TIP3 H119565 3.744 2.606 20.463 0.0675 0.5841 -0.2661 +21391TIP3 H219566 3.801 2.630 20.324 -1.2685 1.0296 -0.7555 +21392TIP3 OH219567 1.253 7.186 20.896 -0.0738 0.0156 0.0711 +21392TIP3 H119568 1.283 7.148 20.813 -0.3740 -0.7609 0.3123 +21392TIP3 H219569 1.199 7.260 20.870 -0.6346 -0.5623 -0.4525 +21393TIP3 OH219570 1.156 1.818 12.714 -0.4167 -0.5089 -0.0301 +21393TIP3 H119571 1.083 1.807 12.775 0.4254 -1.8350 0.7902 +21393TIP3 H219572 1.185 1.908 12.728 -2.2376 0.2680 -0.8216 +21394TIP3 OH219573 5.147 5.946 19.697 -0.0381 -0.2535 0.3947 +21394TIP3 H119574 5.080 5.902 19.750 -0.6611 1.5658 1.1996 +21394TIP3 H219575 5.104 6.025 19.665 1.6842 0.9206 0.8477 +21395TIP3 OH219576 10.791 4.232 3.056 -0.3108 0.0601 0.1240 +21395TIP3 H119577 10.706 4.224 3.101 -0.0621 3.3566 1.5017 +21395TIP3 H219578 10.854 4.197 3.119 -0.4420 -0.6391 -0.1180 +21396TIP3 OH219579 1.640 7.959 21.623 -0.5588 -0.4320 0.2650 +21396TIP3 H119580 1.616 7.872 21.591 1.9825 -0.5413 -1.6741 +21396TIP3 H219581 1.586 8.019 21.572 -0.2167 -0.8146 -0.5838 +21397TIP3 OH219582 11.113 11.302 2.812 0.4902 -0.0325 -0.2805 +21397TIP3 H119583 11.185 11.268 2.865 -0.4176 -0.5939 0.6281 +21397TIP3 H219584 11.141 11.391 2.788 1.3546 -0.1399 0.2918 +21398TIP3 OH219585 6.879 8.082 1.858 0.1800 0.1641 -0.1454 +21398TIP3 H119586 6.929 8.154 1.896 0.7780 -1.3215 2.0605 +21398TIP3 H219587 6.788 8.106 1.874 0.3674 0.4339 0.5728 +21399TIP3 OH219588 2.367 6.964 4.327 -0.2475 -0.2960 -0.4204 +21399TIP3 H119589 2.430 6.893 4.309 0.0433 0.1618 -1.2798 +21399TIP3 H219590 2.343 6.996 4.240 -2.1471 -0.8479 -0.1440 +21400TIP3 OH219591 8.510 2.353 22.994 -0.1137 0.4211 0.1521 +21400TIP3 H119592 8.546 2.435 23.027 1.5026 -0.2267 0.1435 +21400TIP3 H219593 8.535 2.351 22.902 1.3562 -0.7930 0.5297 +21401TIP3 OH219594 10.552 3.379 12.751 -0.0975 -0.2399 -0.6146 +21401TIP3 H119595 10.469 3.331 12.757 0.2306 -0.9465 -1.4915 +21401TIP3 H219596 10.592 3.348 12.670 0.4629 1.0083 -0.8422 +21402TIP3 OH219597 6.575 10.026 20.687 0.7119 -0.0519 0.1323 +21402TIP3 H119598 6.528 10.051 20.608 2.1246 -1.6483 -1.3096 +21402TIP3 H219599 6.642 9.964 20.656 1.3941 -0.6330 2.5665 +21403TIP3 OH219600 0.588 1.401 0.868 0.2383 0.3956 -0.2682 +21403TIP3 H119601 0.642 1.352 0.806 0.3041 1.1538 -0.8218 +21403TIP3 H219602 0.564 1.336 0.934 -0.1341 -0.5338 -1.2713 +21404TIP3 OH219603 1.393 11.448 20.645 -0.0925 -0.4223 0.1909 +21404TIP3 H119604 1.427 11.400 20.569 1.2615 1.5099 -0.5173 +21404TIP3 H219605 1.305 11.413 20.658 -0.2660 -1.0260 -2.1045 +21405TIP3 OH219606 5.629 4.989 11.116 -0.5323 -0.1784 -0.4963 +21405TIP3 H119607 5.661 4.899 11.110 0.2005 0.1187 -1.1097 +21405TIP3 H219608 5.704 5.043 11.091 -0.4179 0.6936 1.5595 +21406TIP3 OH219609 2.662 4.041 20.124 0.5068 0.4015 0.1345 +21406TIP3 H119610 2.739 4.010 20.077 1.7626 -0.4945 2.5646 +21406TIP3 H219611 2.596 3.974 20.111 0.2717 0.9199 -1.5445 +21407TIP3 OH219612 9.000 8.828 1.855 0.7717 -0.7167 -0.0067 +21407TIP3 H119613 9.072 8.867 1.904 0.4473 0.4321 -0.4283 +21407TIP3 H219614 8.940 8.795 1.922 2.2992 -2.9206 0.3696 +21408TIP3 OH219615 0.675 4.223 19.320 -0.2087 0.1816 -0.1901 +21408TIP3 H119616 0.583 4.246 19.305 -0.1949 0.9661 0.8164 +21408TIP3 H219617 0.713 4.219 19.232 -1.0964 0.3038 -0.5939 +21409TIP3 OH219618 4.393 10.989 14.640 -0.1208 0.0351 -0.1547 +21409TIP3 H119619 4.415 10.942 14.720 -3.9070 0.1495 1.1345 +21409TIP3 H219620 4.356 10.922 14.582 -1.8274 0.6652 0.1417 +21410TIP3 OH219621 2.834 0.068 2.076 -0.5900 0.0903 -0.3593 +21410TIP3 H119622 2.859 0.125 2.003 -0.4531 -0.2018 -0.5404 +21410TIP3 H219623 2.917 0.036 2.110 -0.5723 1.2598 0.7674 +21411TIP3 OH219624 2.285 6.053 20.028 -0.8081 -0.2878 0.3828 +21411TIP3 H119625 2.293 6.148 20.016 -1.3078 -0.1920 0.8055 +21411TIP3 H219626 2.277 6.041 20.122 -0.0003 -0.8148 0.4010 +21412TIP3 OH219627 2.698 1.184 2.737 -0.1933 -0.0036 0.1697 +21412TIP3 H119628 2.622 1.236 2.762 -1.6376 -0.8867 -2.1038 +21412TIP3 H219629 2.677 1.095 2.765 -0.4530 -0.4260 -1.3101 +21413TIP3 OH219630 7.883 6.617 0.474 0.4072 0.2337 -0.1791 +21413TIP3 H119631 7.870 6.528 0.504 0.0507 0.0889 -0.7529 +21413TIP3 H219632 7.795 6.649 0.453 0.2693 1.3902 1.8312 +21414TIP3 OH219633 0.947 11.169 14.254 0.1077 -0.3559 -0.2949 +21414TIP3 H119634 1.026 11.181 14.307 -0.3070 -0.0404 0.2574 +21414TIP3 H219635 0.974 11.194 14.165 0.5969 -0.1458 -0.0899 +21415TIP3 OH219636 5.490 1.231 22.339 -0.2027 0.2212 -0.0292 +21415TIP3 H119637 5.447 1.147 22.327 -1.2756 0.6527 0.6450 +21415TIP3 H219638 5.486 1.273 22.253 -1.1157 0.2362 0.0098 +21416TIP3 OH219639 7.272 1.322 0.541 0.1989 -0.0528 0.2874 +21416TIP3 H119640 7.236 1.410 0.531 -0.1749 -0.1183 1.0301 +21416TIP3 H219641 7.257 1.280 0.456 -0.4678 0.2834 0.2333 +21417TIP3 OH219642 4.451 8.276 20.520 0.1573 -0.9492 -0.2838 +21417TIP3 H119643 4.494 8.266 20.435 -0.7173 0.6314 -0.9592 +21417TIP3 H219644 4.358 8.277 20.500 -0.0332 0.8139 0.4849 +21418TIP3 OH219645 7.988 6.352 21.312 0.6957 -0.2551 0.1663 +21418TIP3 H119646 8.052 6.423 21.315 -1.2306 1.6569 -0.6565 +21418TIP3 H219647 7.905 6.394 21.335 -0.2884 -2.6389 1.3055 +21419TIP3 OH219648 4.282 11.256 12.155 -0.8168 0.2669 0.5408 +21419TIP3 H119649 4.202 11.202 12.157 -0.6372 -0.2666 -2.0493 +21419TIP3 H219650 4.342 11.206 12.100 1.6703 0.2985 3.0429 +21420TIP3 OH219651 3.317 9.629 2.070 -0.1091 -0.3121 0.3342 +21420TIP3 H119652 3.280 9.553 2.026 -0.5004 0.6373 -1.0543 +21420TIP3 H219653 3.241 9.675 2.106 -0.4840 1.7283 -2.6610 +21421TIP3 OH219654 0.154 1.515 14.043 -0.1145 -0.3506 0.1851 +21421TIP3 H119655 0.110 1.530 14.127 0.6897 1.9660 0.2670 +21421TIP3 H219656 0.142 1.597 13.995 -1.1858 -1.8675 -2.3088 +21422TIP3 OH219657 6.648 4.736 20.513 0.0607 0.7910 -0.2167 +21422TIP3 H119658 6.594 4.713 20.436 1.0377 -0.9297 -0.4336 +21422TIP3 H219659 6.670 4.652 20.552 -1.2981 1.6475 2.6315 +21423TIP3 OH219660 3.358 11.367 19.219 0.5825 0.5865 0.4101 +21423TIP3 H119661 3.386 11.340 19.132 -1.3403 4.8206 -1.8598 +21423TIP3 H219662 3.411 11.445 19.237 -0.5810 1.0483 2.0200 +21424TIP3 OH219663 3.053 7.833 0.423 -0.1227 0.1554 0.0689 +21424TIP3 H119664 3.137 7.830 0.377 -1.6736 3.3514 -3.4631 +21424TIP3 H219665 3.073 7.875 0.507 1.8193 0.6729 -0.6029 +21425TIP3 OH219666 0.013 5.279 9.187 0.0949 -0.3777 0.3824 +21425TIP3 H119667 0.014 5.226 9.267 -0.9925 -0.1481 0.5630 +21425TIP3 H219668 -0.003 5.216 9.117 -3.2103 -0.1357 0.7869 +21426TIP3 OH219669 7.431 1.672 12.836 0.5912 -0.3413 -0.0656 +21426TIP3 H119670 7.503 1.710 12.785 -0.1560 1.5433 0.1919 +21426TIP3 H219671 7.473 1.639 12.915 1.0558 2.3633 0.9388 +21427TIP3 OH219672 5.872 5.477 4.795 -0.4852 0.1861 -0.3260 +21427TIP3 H119673 5.945 5.453 4.739 -0.7447 -0.0455 -0.5679 +21427TIP3 H219674 5.810 5.522 4.736 -0.7598 -0.0596 -0.2294 +21428TIP3 OH219675 5.945 -0.013 1.188 -0.1987 -0.3302 -0.1013 +21428TIP3 H119676 5.919 0.079 1.186 0.9980 0.0970 1.7005 +21428TIP3 H219677 5.863 -0.061 1.203 -0.5671 0.6110 0.9796 +21429TIP3 OH219678 10.320 1.249 14.915 0.5180 0.0790 0.4208 +21429TIP3 H119679 10.352 1.332 14.878 0.4333 -0.0118 0.1418 +21429TIP3 H219680 10.398 1.207 14.949 0.6407 0.0398 0.0980 +21430TIP3 OH219681 7.272 0.869 0.453 -0.2091 -0.2423 -0.3176 +21430TIP3 H119682 7.356 0.895 0.417 -1.0571 -0.5196 -2.6653 +21430TIP3 H219683 7.257 0.931 0.525 2.0649 -0.3513 0.3328 +21431TIP3 OH219684 2.946 1.148 22.282 -0.7145 0.1189 -0.3214 +21431TIP3 H119685 3.037 1.129 22.260 -0.5969 2.2115 -1.9602 +21431TIP3 H219686 2.923 1.082 22.347 1.7020 -0.9794 -0.4673 +21432TIP3 OH219687 7.739 6.393 1.659 0.5503 0.8480 0.3580 +21432TIP3 H119688 7.769 6.483 1.645 -2.3652 1.8632 -0.1004 +21432TIP3 H219689 7.662 6.402 1.715 -0.3106 -1.2739 -0.3729 +21433TIP3 OH219690 11.406 0.011 21.271 -0.1999 0.6150 0.2561 +21433TIP3 H119691 11.416 0.106 21.275 1.0163 0.5453 -0.5513 +21433TIP3 H219692 11.494 -0.021 21.250 -0.3470 -0.7748 1.5727 +21434TIP3 OH219693 11.458 5.155 10.703 -0.3812 -0.2217 0.5310 +21434TIP3 H119694 11.478 5.245 10.678 -0.1656 -0.2922 0.4528 +21434TIP3 H219695 11.455 5.107 10.620 0.4762 -0.4835 0.6482 +21435TIP3 OH219696 3.161 1.825 0.327 0.0505 0.0473 0.7018 +21435TIP3 H119697 3.085 1.791 0.374 0.1111 -1.8334 -0.4292 +21435TIP3 H219698 3.158 1.781 0.242 1.6989 0.9097 0.1566 +21436TIP3 OH219699 2.031 9.252 0.758 -0.0905 -0.2534 0.4755 +21436TIP3 H119700 1.951 9.235 0.709 -0.1701 1.7346 -0.1976 +21436TIP3 H219701 2.067 9.332 0.719 0.9459 0.2566 2.3023 +21437TIP3 OH219702 4.418 1.538 10.261 -0.2997 -0.0511 0.0303 +21437TIP3 H119703 4.462 1.588 10.329 -1.3163 0.0803 0.6094 +21437TIP3 H219704 4.387 1.604 10.199 0.5559 -0.1649 -0.5365 +21438TIP3 OH219705 1.692 2.845 8.215 -0.0547 0.3104 -0.1311 +21438TIP3 H119706 1.782 2.830 8.242 -0.5034 -0.5694 0.9286 +21438TIP3 H219707 1.684 2.799 8.131 0.4866 0.4535 -0.2663 +21439TIP3 OH219708 6.347 11.297 20.897 0.4378 0.0525 -0.1467 +21439TIP3 H119709 6.415 11.300 20.964 -0.4228 0.1916 0.7462 +21439TIP3 H219710 6.337 11.388 20.869 1.0150 -0.0449 -0.7208 +21440TIP3 OH219711 11.146 3.041 14.368 -0.4166 -0.0516 0.3132 +21440TIP3 H119712 11.106 2.960 14.399 -0.6861 0.1281 0.4452 +21440TIP3 H219713 11.097 3.062 14.288 -0.7137 0.2633 0.5716 +21441TIP3 OH219714 9.301 2.052 1.942 -0.5709 0.1192 0.5817 +21441TIP3 H119715 9.219 2.095 1.921 -0.2533 0.4872 0.0560 +21441TIP3 H219716 9.332 2.096 2.022 -0.6342 0.3208 0.4942 +21442TIP3 OH219717 6.887 1.260 21.110 0.7111 -0.2118 -0.3400 +21442TIP3 H119718 6.908 1.232 21.198 1.3612 -0.2464 -0.5008 +21442TIP3 H219719 6.894 1.181 21.056 0.5282 -0.1486 -0.4621 +21443TIP3 OH219720 10.499 0.520 1.658 0.2624 -0.0964 -0.2397 +21443TIP3 H119721 10.434 0.475 1.605 1.1872 -1.1105 -0.5598 +21443TIP3 H219722 10.571 0.540 1.598 -1.2731 4.6596 -0.8901 +21444TIP3 OH219723 1.984 1.129 14.656 -0.3857 -0.4570 -0.4636 +21444TIP3 H119724 1.891 1.113 14.641 -0.1057 -2.6476 -0.1336 +21444TIP3 H219725 2.016 1.050 14.700 1.7445 0.0008 -1.0607 +21445TIP3 OH219726 1.207 9.474 22.404 -0.4923 0.4237 -0.0514 +21445TIP3 H119727 1.252 9.439 22.480 -0.9577 -1.0576 -0.4354 +21445TIP3 H219728 1.179 9.562 22.431 -0.2748 0.0914 1.3160 +21446TIP3 OH219729 5.325 8.838 12.343 0.0142 -0.4750 -0.8005 +21446TIP3 H119730 5.419 8.840 12.363 -0.1126 -0.4078 -0.1940 +21446TIP3 H219731 5.293 8.925 12.370 -0.4735 -0.9717 0.2901 +21447TIP3 OH219732 7.922 6.361 20.449 -0.7159 -0.2789 -0.5480 +21447TIP3 H119733 7.899 6.365 20.542 1.4010 -0.0145 0.0140 +21447TIP3 H219734 7.863 6.422 20.406 -1.6907 -0.3741 0.6258 +21448TIP3 OH219735 9.761 9.121 14.769 0.4400 -0.7238 0.3220 +21448TIP3 H119736 9.697 9.182 14.731 -0.4905 -1.5583 0.5086 +21448TIP3 H219737 9.739 9.118 14.862 0.0455 -1.8521 0.1984 +21449TIP3 OH219738 3.749 0.417 3.143 0.1690 0.0162 -0.0769 +21449TIP3 H119739 3.840 0.386 3.134 -0.1029 -0.4827 -1.3678 +21449TIP3 H219740 3.757 0.512 3.141 0.6626 -0.0222 -0.2632 +21450TIP3 OH219741 5.954 1.882 21.535 0.0772 -0.3143 0.2280 +21450TIP3 H119742 5.934 1.895 21.442 0.4278 -0.3465 0.1433 +21450TIP3 H219743 6.008 1.803 21.537 2.2383 1.0758 0.1423 +21451TIP3 OH219744 10.602 2.014 2.452 -0.2546 -0.3750 -0.4581 +21451TIP3 H119745 10.648 1.959 2.515 -2.0567 -0.5074 0.8458 +21451TIP3 H219746 10.604 1.964 2.370 -0.0590 -1.4107 0.1605 +21452TIP3 OH219747 9.100 5.963 11.314 0.4027 -0.3059 -0.1091 +21452TIP3 H119748 9.194 5.977 11.302 0.4784 -1.6529 -1.4680 +21452TIP3 H219749 9.058 6.022 11.250 0.3462 -0.1757 0.0469 +21453TIP3 OH219750 0.217 9.979 3.439 0.0744 -0.5084 -0.2577 +21453TIP3 H119751 0.133 10.022 3.455 0.2757 0.6192 -1.8952 +21453TIP3 H219752 0.198 9.914 3.372 0.7240 0.8587 -1.8568 +21454TIP3 OH219753 7.884 9.691 13.249 0.2597 0.0827 0.5671 +21454TIP3 H119754 7.912 9.688 13.157 0.0756 0.4674 0.4994 +21454TIP3 H219755 7.941 9.628 13.293 -0.7651 -1.3742 -0.1115 +21455TIP3 OH219756 7.091 2.401 22.188 -0.0926 -0.3227 0.1699 +21455TIP3 H119757 7.073 2.318 22.145 0.4648 -0.6128 0.4783 +21455TIP3 H219758 7.186 2.410 22.184 -0.1854 0.5459 -0.2968 +21456TIP3 OH219759 5.364 4.335 6.012 0.3102 -0.1604 0.4470 +21456TIP3 H119760 5.408 4.292 6.085 1.5346 -1.6889 -1.0929 +21456TIP3 H219761 5.432 4.344 5.945 -1.2132 -0.7428 -1.2743 +21457TIP3 OH219762 7.472 0.325 21.728 0.4584 0.0040 0.2448 +21457TIP3 H119763 7.445 0.411 21.759 1.5277 0.1506 0.7821 +21457TIP3 H219764 7.493 0.339 21.635 0.9391 0.3840 0.4126 +21458TIP3 OH219765 4.948 4.721 2.323 1.0230 -0.7156 0.1926 +21458TIP3 H119766 4.958 4.815 2.338 0.0264 -0.6957 0.7821 +21458TIP3 H219767 4.940 4.683 2.410 -0.5552 -1.1070 -0.0861 +21459TIP3 OH219768 0.026 3.064 20.962 -0.1741 -0.3002 -0.5756 +21459TIP3 H119769 0.025 3.098 21.051 0.0776 -3.5237 0.8008 +21459TIP3 H219770 0.119 3.060 20.938 -0.1756 -0.3842 -0.5692 +21460TIP3 OH219771 5.665 4.640 2.700 -0.3043 0.7530 0.1948 +21460TIP3 H119772 5.582 4.681 2.723 -1.8479 -1.2368 -1.4191 +21460TIP3 H219773 5.652 4.547 2.719 0.6937 0.0418 -2.2106 +21461TIP3 OH219774 0.929 4.183 21.750 -0.2706 -0.1967 -0.1846 +21461TIP3 H119775 0.988 4.169 21.676 2.3359 -1.6584 1.9737 +21461TIP3 H219776 0.927 4.278 21.762 0.7769 -0.0532 -1.0251 +21462TIP3 OH219777 4.574 11.650 20.790 0.3360 -0.1598 0.2856 +21462TIP3 H119778 4.558 11.578 20.729 -0.4480 2.0725 -2.3290 +21462TIP3 H219779 4.488 11.667 20.829 0.0091 0.7089 -0.7588 +21463TIP3 OH219780 5.187 10.007 1.629 0.2662 0.1766 -0.0532 +21463TIP3 H119781 5.281 10.021 1.621 0.1608 1.1859 0.4035 +21463TIP3 H219782 5.175 9.914 1.611 1.4349 -0.1208 0.6418 +21464TIP3 OH219783 10.488 11.086 0.069 -0.5921 -0.4615 -0.1345 +21464TIP3 H119784 10.556 11.152 0.083 -0.4302 -0.7610 0.5474 +21464TIP3 H219785 10.492 11.066 -0.024 1.4203 -1.7280 0.1687 +21465TIP3 OH219786 2.692 0.886 21.826 -0.2744 0.1146 0.2454 +21465TIP3 H119787 2.620 0.888 21.889 -1.3522 -0.2582 -0.9420 +21465TIP3 H219788 2.756 0.947 21.861 -1.2361 0.5816 1.2407 +21466TIP3 OH219789 5.403 5.066 22.202 -0.0945 -0.0122 -0.4197 +21466TIP3 H119790 5.498 5.058 22.192 -0.0138 0.8379 -0.4168 +21466TIP3 H219791 5.386 5.160 22.200 -0.4689 0.2047 3.6368 +21467TIP3 OH219792 0.281 9.553 22.900 0.2450 0.2334 0.0056 +21467TIP3 H119793 0.208 9.523 22.954 1.2906 0.0459 1.3866 +21467TIP3 H219794 0.275 9.649 22.904 0.4575 0.2250 0.6823 +21468TIP3 OH219795 8.829 4.972 21.210 0.1828 1.2399 -0.3373 +21468TIP3 H119796 8.775 4.916 21.266 -1.3821 0.9657 -2.0326 +21468TIP3 H219797 8.806 5.061 21.237 -1.1381 1.1240 -0.9985 +21469TIP3 OH219798 11.439 6.417 19.962 0.0942 -0.3481 0.0601 +21469TIP3 H119799 11.399 6.476 20.026 1.0155 1.4758 -0.9647 +21469TIP3 H219800 11.533 6.433 19.971 0.2745 -0.5235 -1.2966 +21470TIP3 OH219801 7.401 9.610 13.240 0.1214 -0.0493 0.0580 +21470TIP3 H119802 7.332 9.672 13.263 -0.4164 -0.4784 -0.3504 +21470TIP3 H219803 7.407 9.616 13.144 1.7777 1.1549 0.2120 +21471TIP3 OH219804 8.437 8.134 10.748 -0.5227 -0.1010 0.0111 +21471TIP3 H119805 8.524 8.171 10.735 -0.7989 0.3108 -0.7188 +21471TIP3 H219806 8.383 8.174 10.680 -1.2467 -0.4796 0.3471 +21472TIP3 OH219807 1.851 10.543 23.420 -0.3277 0.3906 -0.5289 +21472TIP3 H119808 1.941 10.525 23.392 -1.0820 -3.3211 -1.1497 +21472TIP3 H219809 1.798 10.532 23.342 -1.5280 0.2187 0.2762 +21473TIP3 OH219810 5.170 6.886 23.495 -0.5102 0.1157 0.2502 +21473TIP3 H119811 5.101 6.867 23.558 -1.3246 1.9143 -0.0147 +21473TIP3 H219812 5.240 6.925 23.547 -1.0009 1.1806 0.1555 +21474TIP3 OH219813 3.977 9.983 20.213 0.2233 -0.4122 -0.1102 +21474TIP3 H119814 3.905 9.970 20.151 -0.1378 0.6226 0.0800 +21474TIP3 H219815 4.052 10.005 20.159 0.2137 -0.7189 -0.2526 +21475TIP3 OH219816 8.853 3.602 0.618 -0.4617 0.0231 0.2989 +21475TIP3 H119817 8.771 3.617 0.665 1.4750 2.2780 3.2911 +21475TIP3 H219818 8.840 3.646 0.534 -1.6025 2.3416 1.5951 +21476TIP3 OH219819 10.521 6.116 21.915 -0.5561 0.1219 0.0321 +21476TIP3 H119820 10.514 6.111 22.010 -0.6918 0.4183 0.0380 +21476TIP3 H219821 10.499 6.028 21.884 -0.3954 -0.0042 0.2810 +21477TIP3 OH219822 4.757 2.434 22.157 -0.3788 -0.0925 -0.2905 +21477TIP3 H119823 4.709 2.392 22.087 -0.0607 0.9573 -1.1575 +21477TIP3 H219824 4.780 2.520 22.123 -0.1096 0.3946 1.0544 +21478TIP3 OH219825 11.373 1.008 0.862 -0.0215 -0.1780 0.0634 +21478TIP3 H119826 11.355 0.928 0.912 2.7915 0.3746 2.2577 +21478TIP3 H219827 11.398 0.977 0.775 -2.9913 -1.3249 -0.5039 +21479TIP3 OH219828 0.638 6.152 2.860 0.1240 0.2040 -0.0724 +21479TIP3 H119829 0.729 6.141 2.888 0.4344 -0.9359 -1.4260 +21479TIP3 H219830 0.626 6.088 2.791 -0.8543 2.2601 -1.9536 +21480TIP3 OH219831 4.457 -0.020 21.176 0.3274 0.3275 1.0489 +21480TIP3 H119832 4.418 0.019 21.098 -1.5390 1.3482 2.4203 +21480TIP3 H219833 4.549 0.005 21.172 -0.2581 2.6598 0.4999 +21481TIP3 OH219834 1.945 3.950 11.045 -0.3297 -0.3270 0.5537 +21481TIP3 H119835 1.884 4.017 11.072 -0.2202 0.5212 -1.1422 +21481TIP3 H219836 2.002 3.993 10.981 2.3483 -0.9476 2.3580 +21482TIP3 OH219837 8.164 7.571 9.450 0.4027 -0.5355 -0.7981 +21482TIP3 H119838 8.137 7.588 9.540 -0.8844 -1.2430 -1.0206 +21482TIP3 H219839 8.103 7.623 9.397 2.8763 2.1580 -1.2806 +21483TIP3 OH219840 8.437 0.552 1.457 0.1522 -0.2294 -0.2500 +21483TIP3 H119841 8.515 0.502 1.480 -0.7457 -1.4177 0.2977 +21483TIP3 H219842 8.418 0.527 1.366 0.6925 0.4696 -0.5680 +21484TIP3 OH219843 0.409 3.472 23.537 0.2935 0.1385 0.7019 +21484TIP3 H119844 0.351 3.401 23.509 -0.9598 1.2292 0.4264 +21484TIP3 H219845 0.461 3.435 23.608 -1.8703 -0.4210 2.0647 +21485TIP3 OH219846 6.686 9.669 1.164 -0.3416 0.6365 -0.1784 +21485TIP3 H119847 6.699 9.601 1.098 0.2425 -0.3787 0.9456 +21485TIP3 H219848 6.594 9.693 1.157 -0.2422 0.6832 -1.4812 +21486TIP3 OH219849 6.345 5.798 3.329 -0.2775 0.2058 0.3195 +21486TIP3 H119850 6.342 5.888 3.298 2.8595 0.6019 0.7387 +21486TIP3 H219851 6.258 5.763 3.312 -1.3255 3.0141 -0.7013 +21487TIP3 OH219852 7.569 8.370 12.385 -0.6530 0.5466 0.1307 +21487TIP3 H119853 7.482 8.409 12.384 -0.5189 0.8373 -0.1957 +21487TIP3 H219854 7.627 8.439 12.416 -0.5914 0.2391 0.7122 +21488TIP3 OH219855 7.392 9.338 1.139 -0.4453 0.2316 0.1212 +21488TIP3 H119856 7.466 9.338 1.079 -0.5389 1.1715 -0.0055 +21488TIP3 H219857 7.321 9.294 1.091 -0.3487 0.4709 -0.2432 +21489TIP3 OH219858 6.588 5.886 20.994 0.4038 0.5094 -0.1878 +21489TIP3 H119859 6.673 5.862 20.957 -0.3038 1.8164 -2.8699 +21489TIP3 H219860 6.544 5.803 21.012 1.8852 -0.1724 0.4790 +21490TIP3 OH219861 2.423 4.375 19.729 -0.1620 -0.6018 -0.0698 +21490TIP3 H119862 2.460 4.322 19.800 -0.4110 -0.4123 0.2002 +21490TIP3 H219863 2.329 4.360 19.734 -0.4844 1.5559 1.4189 +21491TIP3 OH219864 5.503 2.972 19.881 -0.3707 0.3580 0.6730 +21491TIP3 H119865 5.426 3.005 19.835 -0.5295 0.4545 1.0072 +21491TIP3 H219866 5.467 2.921 19.954 -0.1401 -1.0117 -0.1414 +21492TIP3 OH219867 3.030 0.866 22.653 0.5113 -0.0896 -0.3930 +21492TIP3 H119868 3.049 0.780 22.615 0.5225 -0.7951 1.1466 +21492TIP3 H219869 3.043 0.854 22.747 1.2482 1.8056 -0.2143 +21493TIP3 OH219870 3.552 8.705 0.290 -0.0091 0.0815 -0.3126 +21493TIP3 H119871 3.503 8.786 0.309 -1.0177 -0.7011 0.5775 +21493TIP3 H219872 3.607 8.691 0.367 -1.6979 -1.3705 0.7165 +21494TIP3 OH219873 9.040 1.616 21.680 0.5783 0.0378 -0.1467 +21494TIP3 H119874 8.950 1.636 21.704 0.2019 -1.3256 -0.3044 +21494TIP3 H219875 9.036 1.598 21.586 1.2787 1.3145 -0.4352 +21495TIP3 OH219876 2.737 3.293 3.813 0.3846 0.2122 0.5507 +21495TIP3 H119877 2.645 3.317 3.822 -0.2505 -1.1590 -1.6342 +21495TIP3 H219878 2.742 3.246 3.730 3.2541 1.0946 0.1083 +21496TIP3 OH219879 5.350 8.036 2.353 0.0501 -0.6023 0.2950 +21496TIP3 H119880 5.280 7.974 2.331 1.2792 -1.2700 -2.1234 +21496TIP3 H219881 5.326 8.116 2.306 0.6205 -0.6541 -0.0884 +21497TIP3 OH219882 6.484 2.963 16.245 0.2959 -0.5913 0.1759 +21497TIP3 H119883 6.404 2.911 16.257 -0.5982 0.6609 -0.2230 +21497TIP3 H219884 6.477 2.997 16.156 1.6705 -1.0925 -0.1472 +21498TIP3 OH219885 4.335 5.638 2.220 -0.7427 -0.0490 -0.3658 +21498TIP3 H119886 4.270 5.675 2.160 -0.4204 -2.1888 -2.1704 +21498TIP3 H219887 4.381 5.572 2.168 -1.1119 -2.7834 2.4859 +21499TIP3 OH219888 8.578 9.991 23.336 -0.2727 0.2343 0.0781 +21499TIP3 H119889 8.584 10.065 23.397 -1.3329 1.2336 -0.9868 +21499TIP3 H219890 8.651 10.006 23.275 -0.2632 0.1911 0.0791 +21500TIP3 OH219891 6.475 3.173 22.666 0.0642 0.5067 -0.2125 +21500TIP3 H119892 6.553 3.228 22.672 1.1746 -0.9128 -0.9154 +21500TIP3 H219893 6.458 3.144 22.755 1.9983 -1.3003 -0.3516 +21501TIP3 OH219894 6.856 4.349 1.194 0.3907 -0.1402 -0.2946 +21501TIP3 H119895 6.876 4.391 1.110 -1.0293 -1.1626 -1.1871 +21501TIP3 H219896 6.939 4.309 1.220 1.8147 3.0542 0.6040 +21502TIP3 OH219897 0.099 3.104 22.331 0.2009 -0.2824 0.3214 +21502TIP3 H119898 0.066 3.179 22.282 -0.9897 0.6705 2.4211 +21502TIP3 H219899 0.179 3.136 22.373 -0.9552 0.3135 2.2114 +21503TIP3 OH219900 5.225 6.892 19.861 0.1705 0.1643 0.6934 +21503TIP3 H119901 5.236 6.852 19.948 0.0442 -1.3258 0.0540 +21503TIP3 H219902 5.184 6.824 19.809 3.5710 -0.3695 -1.5950 +21504TIP3 OH219903 10.539 10.849 1.625 0.0573 0.1648 -0.1270 +21504TIP3 H119904 10.631 10.829 1.606 -0.1097 1.2315 -2.4005 +21504TIP3 H219905 10.539 10.940 1.654 -0.3773 0.6080 -1.4465 +21505TIP3 OH219906 10.099 7.496 21.478 0.1767 0.4338 -0.4431 +21505TIP3 H119907 10.166 7.428 21.475 -0.3180 -0.0450 -0.6358 +21505TIP3 H219908 10.035 7.470 21.412 -0.6801 0.4022 0.3847 +21506TIP3 OH219909 8.609 8.723 0.921 0.3236 -0.4049 0.2165 +21506TIP3 H119910 8.689 8.701 0.873 0.2969 -0.5613 0.2452 +21506TIP3 H219911 8.601 8.818 0.911 -0.0074 -0.5083 -0.6073 +21507TIP3 OH219912 4.964 0.329 21.729 0.5527 -0.3873 -0.1160 +21507TIP3 H119913 4.990 0.242 21.702 -3.7006 -2.0079 0.1660 +21507TIP3 H219914 4.974 0.329 21.824 -1.3657 -1.4486 0.1330 +21508TIP3 OH219915 9.552 7.296 21.749 0.5833 0.1357 0.5449 +21508TIP3 H119916 9.540 7.372 21.692 0.0866 -0.0640 0.3823 +21508TIP3 H219917 9.641 7.265 21.729 -0.3970 -1.4053 -1.9174 +21509TIP3 OH219918 3.081 4.991 21.344 -0.0669 -0.6663 -0.4607 +21509TIP3 H119919 3.139 5.053 21.389 0.3049 -0.6259 -0.9956 +21509TIP3 H219920 3.082 4.913 21.400 -1.7368 0.3017 1.0401 +21510TIP3 OH219921 10.070 7.405 1.285 0.2041 -0.0193 0.2156 +21510TIP3 H119922 10.010 7.472 1.318 -0.6988 -0.7215 0.0438 +21510TIP3 H219923 10.030 7.376 1.203 1.3882 0.3080 -0.5017 +21511TIP3 OH219924 7.854 4.301 1.398 -0.1357 0.0829 0.0603 +21511TIP3 H119925 7.831 4.236 1.331 -0.7704 -0.0964 0.4430 +21511TIP3 H219926 7.797 4.375 1.381 -0.9027 -0.2923 0.9033 +21512TIP3 OH219927 4.924 0.357 3.495 -0.3902 -0.2240 0.2912 +21512TIP3 H119928 4.858 0.415 3.456 0.7090 1.0866 0.2759 +21512TIP3 H219929 4.885 0.327 3.576 -1.7337 -1.0052 -0.6084 +21513TIP3 OH219930 6.028 5.238 1.368 -0.6054 0.0642 0.2854 +21513TIP3 H119931 6.095 5.191 1.318 -0.9032 -0.6836 0.5738 +21513TIP3 H219932 6.029 5.196 1.454 -1.2306 0.2608 0.3896 +21514TIP3 OH219933 3.554 9.801 19.707 0.4822 0.4713 -0.1892 +21514TIP3 H119934 3.557 9.784 19.613 -0.3674 2.0108 -0.5096 +21514TIP3 H219935 3.640 9.772 19.739 0.1669 -1.7097 -1.1106 +21515TIP3 OH219936 9.229 1.435 20.722 -0.3496 -0.1604 -0.2832 +21515TIP3 H119937 9.177 1.511 20.745 0.1455 0.5871 -1.5731 +21515TIP3 H219938 9.197 1.408 20.637 -0.6580 -1.5405 0.2427 +21516TIP3 OH219939 5.199 9.710 20.096 -0.1033 -0.2341 0.0296 +21516TIP3 H119940 5.271 9.755 20.140 0.3754 -0.8569 -0.1070 +21516TIP3 H219941 5.121 9.756 20.126 0.1148 -1.2067 2.2734 +21517TIP3 OH219942 10.362 6.355 18.796 -0.7958 -0.5074 0.3367 +21517TIP3 H119943 10.387 6.411 18.869 -4.8701 -0.6253 2.0795 +21517TIP3 H219944 10.429 6.287 18.794 1.1407 1.2123 1.8494 +21518TIP3 OH219945 7.440 2.217 15.408 0.0155 -0.1526 -0.0274 +21518TIP3 H119946 7.432 2.152 15.477 -1.7125 -0.1975 -0.2241 +21518TIP3 H219947 7.388 2.291 15.439 3.0127 1.7743 0.8149 +21519TIP3 OH219948 5.232 11.241 22.941 0.0852 -0.0149 -0.1434 +21519TIP3 H119949 5.164 11.266 22.879 -0.0781 1.2168 0.4977 +21519TIP3 H219950 5.222 11.146 22.951 -1.3889 0.1172 -0.2182 +21520TIP3 OH219951 7.815 5.567 20.424 -0.3031 0.3488 -0.0425 +21520TIP3 H119952 7.778 5.655 20.432 0.6749 0.8541 -0.8374 +21520TIP3 H219953 7.738 5.509 20.425 -1.0510 1.2867 -0.5602 +21521TIP3 OH219954 0.184 7.061 21.695 0.0702 0.7916 0.1083 +21521TIP3 H119955 0.130 7.064 21.616 -0.6727 2.1559 0.6194 +21521TIP3 H219956 0.240 6.985 21.683 -0.3597 0.6841 -1.5066 +21522TIP3 OH219957 9.836 10.230 4.061 0.2728 -0.7975 0.0650 +21522TIP3 H119958 9.839 10.188 3.976 0.5880 -0.3961 -0.1260 +21522TIP3 H219959 9.822 10.323 4.042 0.8302 -0.6365 0.4297 +21523TIP3 OH219960 0.186 6.933 14.055 -0.2064 0.1608 0.2206 +21523TIP3 H119961 0.219 6.928 13.965 -0.7801 -0.2143 0.0302 +21523TIP3 H219962 0.183 7.027 14.074 -0.7461 0.2752 -0.4042 +21524TIP3 OH219963 5.738 8.157 2.808 -0.3103 0.5075 -0.0808 +21524TIP3 H119964 5.698 8.231 2.763 1.8649 1.6801 -0.2037 +21524TIP3 H219965 5.811 8.131 2.752 1.1729 0.6303 1.6988 +21525TIP3 OH219966 5.077 10.790 8.676 0.3309 0.0881 -0.0024 +21525TIP3 H119967 5.005 10.747 8.631 1.0604 -0.0429 -1.0865 +21525TIP3 H219968 5.141 10.810 8.607 1.8398 -0.8073 1.0625 +21526TIP3 OH219969 9.941 9.389 1.487 0.6158 -0.5048 0.1868 +21526TIP3 H119970 9.916 9.471 1.443 -0.9564 -0.6126 0.8491 +21526TIP3 H219971 9.859 9.342 1.499 1.7461 -3.9487 -3.4890 +21527TIP3 OH219972 2.482 9.570 21.910 -0.0223 0.2698 0.0803 +21527TIP3 H119973 2.533 9.517 21.972 0.9246 0.1172 -0.8087 +21527TIP3 H219974 2.504 9.534 21.824 -0.2307 1.3834 -0.4562 +21528TIP3 OH219975 9.309 1.298 3.140 -0.1756 -0.3862 -0.2699 +21528TIP3 H119976 9.341 1.241 3.210 0.0631 -2.2396 -1.7953 +21528TIP3 H219977 9.388 1.328 3.095 -0.3670 -1.7402 -1.5995 +21529TIP3 OH219978 7.966 11.680 10.864 -0.4783 0.7590 -0.6165 +21529TIP3 H119979 8.060 11.680 10.842 -0.3318 -1.0051 -0.1445 +21529TIP3 H219980 7.961 11.632 10.946 -1.9879 -0.9254 -1.6361 +21530TIP3 OH219981 0.518 7.261 20.844 0.0181 -0.3116 0.3432 +21530TIP3 H119982 0.560 7.196 20.788 -1.5684 -0.5565 -0.6195 +21530TIP3 H219983 0.553 7.345 20.814 -0.1985 -0.5030 -0.4603 +21531TIP3 OH219984 4.876 2.562 22.885 -0.2810 -0.3872 -0.6087 +21531TIP3 H119985 4.921 2.502 22.943 0.1329 -0.3812 -0.9203 +21531TIP3 H219986 4.944 2.597 22.827 -0.6664 -0.3406 -1.0500 +21532TIP3 OH219987 9.779 4.776 3.949 -0.1459 -0.7322 0.2802 +21532TIP3 H119988 9.686 4.795 3.958 -0.1386 -0.3520 -0.3334 +21532TIP3 H219989 9.783 4.695 3.898 -0.1448 -0.0476 -0.8548 +21533TIP3 OH219990 0.359 6.754 18.706 0.2406 0.6538 0.0347 +21533TIP3 H119991 0.306 6.675 18.696 0.9386 -0.0219 1.4317 +21533TIP3 H219992 0.332 6.790 18.791 -0.0792 1.9451 -0.5882 +21534TIP3 OH219993 1.392 3.025 1.819 -0.1521 0.5564 -0.1701 +21534TIP3 H119994 1.412 3.053 1.908 0.9700 0.5764 -0.4213 +21534TIP3 H219995 1.454 3.072 1.763 -0.5495 0.2109 -0.9319 +21535TIP3 OH219996 11.139 1.699 1.787 0.1348 0.1164 0.1257 +21535TIP3 H119997 11.101 1.619 1.824 0.1320 0.2503 0.4151 +21535TIP3 H219998 11.233 1.688 1.797 0.1023 0.4974 0.8970 +21536TIP3 OH219999 7.459 1.614 3.961 0.2827 0.3173 0.3638 +21536TIP3 H120000 7.522 1.671 4.005 1.2116 0.1396 -0.6862 +21536TIP3 H220001 7.395 1.674 3.924 0.7979 0.6419 -0.0284 +21537TIP3 OH220002 8.968 4.399 20.615 0.5952 -0.5357 -0.5253 +21537TIP3 H120003 8.972 4.358 20.702 -2.6639 -3.6814 -1.6408 +21537TIP3 H220004 8.948 4.491 20.634 -0.1138 -1.1207 2.0859 +21538TIP3 OH220005 1.070 10.804 22.142 -0.6194 -0.4518 -0.7562 +21538TIP3 H120006 1.113 10.720 22.157 -2.3698 -1.3311 -0.3883 +21538TIP3 H220007 1.066 10.845 22.228 -1.4129 -0.8347 -0.6048 +21539TIP3 OH220008 8.832 3.802 19.881 -0.0147 0.3649 0.3637 +21539TIP3 H120009 8.858 3.815 19.789 2.8904 0.6291 1.1472 +21539TIP3 H220010 8.760 3.738 19.876 1.1850 -0.9547 -1.9955 +21540TIP3 OH220011 11.007 8.329 20.643 -0.1086 0.4595 0.2079 +21540TIP3 H120012 11.089 8.367 20.614 -0.1773 -1.0616 -2.3017 +21540TIP3 H220013 10.941 8.364 20.583 -0.5881 -1.3908 -0.4369 +21541TIP3 OH220014 8.344 6.100 21.391 0.7075 -0.3639 0.1283 +21541TIP3 H120015 8.413 6.162 21.368 -0.7466 1.5213 0.6027 +21541TIP3 H220016 8.324 6.054 21.309 -0.1692 1.9007 -1.0162 +21542TIP3 OH220017 4.023 6.921 3.928 -0.0038 -0.5007 0.1104 +21542TIP3 H120018 4.024 6.974 3.849 -1.8169 -0.9474 -0.2637 +21542TIP3 H220019 4.052 6.981 3.997 -1.2413 0.7729 -0.4234 +21543TIP3 OH220020 5.773 4.414 5.111 0.3388 -0.0748 0.3589 +21543TIP3 H120021 5.865 4.404 5.138 1.0830 -0.3770 -2.0708 +21543TIP3 H220022 5.756 4.339 5.055 0.1281 2.2984 -3.0129 +21544TIP3 OH220023 0.017 4.397 23.247 -0.0358 0.0327 0.4376 +21544TIP3 H120024 0.059 4.334 23.305 0.4842 1.1067 1.2611 +21544TIP3 H220025 -0.043 4.445 23.304 -1.7029 -0.8317 -0.5231 +21545TIP3 OH220026 1.614 1.517 22.597 -0.0323 0.0205 0.6502 +21545TIP3 H120027 1.594 1.527 22.504 -0.0677 -0.5215 0.5990 +21545TIP3 H220028 1.706 1.542 22.604 -0.6503 2.4532 0.8851 +21546TIP3 OH220029 10.452 10.139 23.173 0.0645 -0.4080 -0.2424 +21546TIP3 H120030 10.413 10.186 23.100 -0.3518 0.1041 0.2984 +21546TIP3 H220031 10.502 10.205 23.221 0.1780 -0.6956 0.0409 +21547TIP3 OH220032 2.581 3.483 20.178 0.4368 0.1014 0.1733 +21547TIP3 H120033 2.514 3.514 20.118 0.7830 -0.5564 -0.5661 +21547TIP3 H220034 2.532 3.458 20.257 -0.6077 -2.9621 -1.3021 +21548TIP3 OH220035 0.847 7.610 1.644 0.4463 0.2194 -0.3660 +21548TIP3 H120036 0.811 7.697 1.627 -0.8160 -0.3206 -0.5618 +21548TIP3 H220037 0.829 7.594 1.737 1.4365 0.4937 -0.1133 +21549TIP3 OH220038 2.703 6.418 20.339 -0.0621 -0.7628 -0.3596 +21549TIP3 H120039 2.737 6.455 20.420 -1.4647 1.0210 -0.5196 +21549TIP3 H220040 2.635 6.480 20.311 -0.7900 -2.2125 -1.9981 +21550TIP3 OH220041 10.375 9.645 4.114 0.0533 -0.1874 0.1966 +21550TIP3 H120042 10.460 9.649 4.069 0.4686 -1.2315 0.8471 +21550TIP3 H220043 10.368 9.729 4.159 0.3238 0.2655 -0.5784 +21551TIP3 OH220044 10.064 9.930 20.180 0.6383 -0.0512 0.3834 +21551TIP3 H120045 10.048 9.935 20.274 -0.0356 -1.0781 0.3508 +21551TIP3 H220046 10.050 10.019 20.148 0.8571 0.3026 1.2464 +21552TIP3 OH220047 0.835 4.852 0.965 0.0869 -0.2927 0.2528 +21552TIP3 H120048 0.849 4.913 0.893 -1.7542 1.9324 1.6490 +21552TIP3 H220049 0.919 4.808 0.975 0.4950 -0.5200 -3.0094 +21553TIP3 OH220050 11.137 7.516 21.311 0.2250 -0.3290 -0.2663 +21553TIP3 H120051 11.207 7.457 21.338 1.0959 1.0050 0.5263 +21553TIP3 H220052 11.128 7.503 21.217 1.7926 -0.2810 -0.4371 +21554TIP3 OH220053 1.244 4.124 19.337 -0.2073 0.2639 0.0150 +21554TIP3 H120054 1.264 4.180 19.261 0.5025 0.4768 0.3494 +21554TIP3 H220055 1.300 4.158 19.407 -0.9227 0.1218 0.6641 +21555TIP3 OH220056 1.440 10.453 19.673 0.4062 -0.3840 -0.2022 +21555TIP3 H120057 1.383 10.422 19.603 -0.2464 -0.2610 0.2587 +21555TIP3 H220058 1.392 10.432 19.753 0.6783 0.3922 0.1718 +21556TIP3 OH220059 7.822 3.142 1.981 0.8323 0.0828 0.2187 +21556TIP3 H120060 7.883 3.098 1.922 1.1360 0.1181 0.5032 +21556TIP3 H220061 7.763 3.190 1.922 -0.2708 -1.6476 -0.1624 +21557TIP3 OH220062 3.358 8.502 0.196 -0.0267 -0.3042 -0.0858 +21557TIP3 H120063 3.279 8.539 0.235 0.8087 0.7701 0.6905 +21557TIP3 H220064 3.430 8.551 0.238 0.9661 0.6222 -2.6629 +21558TIP3 OH220065 9.642 9.897 23.517 0.7615 0.4029 -0.7437 +21558TIP3 H120066 9.613 9.906 23.608 0.5344 1.0068 -0.8723 +21558TIP3 H220067 9.737 9.884 23.524 0.8117 0.9036 -0.4426 +21559TIP3 OH220068 10.179 0.571 1.394 0.4708 -0.1408 -0.3359 +21559TIP3 H120069 10.102 0.566 1.450 -0.2851 -0.0351 -1.3436 +21559TIP3 H220070 10.149 0.614 1.315 1.2208 -1.3353 -1.3068 +21560TIP3 OH220071 9.302 2.093 4.138 -0.1116 -0.4107 -0.4833 +21560TIP3 H120072 9.247 2.157 4.093 0.1393 -1.4260 -2.3221 +21560TIP3 H220073 9.242 2.027 4.170 -0.5480 1.3234 2.6820 +21561TIP3 OH220074 7.865 0.811 20.372 -0.2843 0.8745 0.2238 +21561TIP3 H120075 7.834 0.897 20.342 2.4664 1.9348 0.0853 +21561TIP3 H220076 7.896 0.768 20.293 -0.2886 0.3697 0.4950 +21562TIP3 OH220077 7.622 10.628 13.700 -0.1946 0.1659 0.2572 +21562TIP3 H120078 7.569 10.682 13.759 -1.5339 0.5294 -1.1834 +21562TIP3 H220079 7.604 10.538 13.725 0.5478 0.3339 1.4431 +21563TIP3 OH220080 5.156 9.876 21.145 0.4378 1.0180 0.3235 +21563TIP3 H120081 5.148 9.790 21.186 -1.1133 1.9062 2.0395 +21563TIP3 H220082 5.230 9.868 21.085 2.4193 -0.6061 2.7966 +21564TIP3 OH220083 5.129 2.212 0.528 0.0771 0.7532 -0.3767 +21564TIP3 H120084 5.207 2.197 0.476 0.4215 1.6313 -0.1441 +21564TIP3 H220085 5.161 2.213 0.619 -0.1601 1.2775 -0.2907 +21565TIP3 OH220086 2.815 0.271 21.292 -0.5574 0.1871 0.1275 +21565TIP3 H120087 2.812 0.321 21.373 -2.3896 0.6150 -0.1460 +21565TIP3 H220088 2.836 0.182 21.319 -0.2022 0.5223 0.9605 +21566TIP3 OH220089 11.236 1.538 20.642 -0.0073 -0.3224 0.2277 +21566TIP3 H120090 11.239 1.633 20.639 1.4045 -0.2932 1.4145 +21566TIP3 H220091 11.231 1.511 20.550 -1.0241 0.8697 -0.1021 +21567TIP3 OH220092 6.887 3.854 21.612 -0.4082 0.4275 0.2379 +21567TIP3 H120093 6.832 3.923 21.574 -1.9902 -1.4140 -1.0059 +21567TIP3 H220094 6.853 3.841 21.700 0.2767 1.5792 0.6944 +21568TIP3 OH220095 2.212 11.265 22.090 -0.0384 -0.1123 0.1261 +21568TIP3 H120096 2.245 11.319 22.018 -0.4806 -1.0193 -0.7701 +21568TIP3 H220097 2.179 11.329 22.153 1.0678 0.7249 -0.1046 +21569TIP3 OH220098 4.457 9.769 22.675 -0.2691 -0.3647 -0.4526 +21569TIP3 H120099 4.436 9.799 22.763 1.4904 -2.6439 0.8534 +21569TIP3 H220100 4.471 9.849 22.624 -2.3186 1.0233 1.0048 +21570TIP3 OH220101 0.187 7.244 0.621 -0.2401 -0.6360 0.7671 +21570TIP3 H120102 0.123 7.197 0.567 1.4317 -0.6809 -1.3046 +21570TIP3 H220103 0.164 7.337 0.609 -0.8137 -0.7011 1.2769 +21571TIP3 OH220104 10.311 0.822 11.129 -0.5791 -0.1194 -0.1696 +21571TIP3 H120105 10.378 0.838 11.062 1.3030 -0.3761 1.5703 +21571TIP3 H220106 10.286 0.909 11.159 -0.3983 -0.0544 -0.2073 +21572TIP3 OH220107 5.829 10.219 22.028 0.1016 -0.2709 -0.2435 +21572TIP3 H120108 5.901 10.257 22.079 1.2446 -1.9441 -0.5128 +21572TIP3 H220109 5.784 10.161 22.090 1.0795 -1.7870 -0.8731 +21573TIP3 OH220110 1.906 4.943 0.323 -0.2659 0.6110 0.2605 +21573TIP3 H120111 1.868 4.901 0.400 -0.4925 -0.0800 -0.2219 +21573TIP3 H220112 1.849 5.017 0.305 -1.6742 -0.6373 -0.6934 +21574TIP3 OH220113 3.947 3.338 0.408 -0.0894 0.2182 -0.1826 +21574TIP3 H120114 3.865 3.327 0.456 -0.2224 3.1510 0.4515 +21574TIP3 H220115 4.004 3.385 0.469 0.7088 1.6000 -1.9357 +21575TIP3 OH220116 0.633 9.747 7.928 -0.3269 0.0924 -0.8221 +21575TIP3 H120117 0.648 9.746 7.833 1.0778 -0.8411 -0.6168 +21575TIP3 H220118 0.720 9.758 7.966 -0.4003 -2.8454 0.4109 +21576TIP3 OH220119 7.946 5.636 23.253 -0.2057 0.5104 -0.5615 +21576TIP3 H120120 7.860 5.613 23.288 0.5481 -0.8703 0.5123 +21576TIP3 H220121 7.998 5.659 23.330 0.3445 1.5312 -1.2154 +21577TIP3 OH220122 5.353 3.174 11.266 -0.1626 0.0016 -0.0979 +21577TIP3 H120123 5.392 3.163 11.179 -0.2108 0.0780 -0.1297 +21577TIP3 H220124 5.264 3.206 11.248 0.4574 1.8938 0.0137 +21578TIP3 OH220125 1.204 8.086 2.836 0.4749 0.3643 0.1533 +21578TIP3 H120126 1.199 8.117 2.745 2.1452 0.1944 -0.0226 +21578TIP3 H220127 1.144 8.143 2.884 0.4113 1.1885 -0.8763 +21579TIP3 OH220128 0.438 8.879 21.174 -0.5887 0.0875 -0.5073 +21579TIP3 H120129 0.486 8.797 21.161 0.4559 0.2835 1.6865 +21579TIP3 H220130 0.346 8.855 21.166 -0.2836 -1.1845 -0.3909 +21580TIP3 OH220131 5.289 9.932 21.609 0.2035 0.2803 -0.1690 +21580TIP3 H120132 5.365 9.876 21.624 0.0179 -0.2467 -1.0914 +21580TIP3 H220133 5.218 9.872 21.588 -0.3864 0.7874 0.3173 +21581TIP3 OH220134 2.855 3.461 19.097 -0.2352 -0.0709 0.4271 +21581TIP3 H120135 2.784 3.404 19.127 1.2477 -2.2850 -0.0047 +21581TIP3 H220136 2.886 3.420 19.016 0.1239 2.0885 -0.5921 +21582TIP3 OH220137 10.281 6.177 2.578 -0.3451 -0.6619 0.1212 +21582TIP3 H120138 10.205 6.171 2.637 -0.4353 2.4010 0.5008 +21582TIP3 H220139 10.254 6.240 2.512 0.6462 -2.2445 -1.8902 +21583TIP3 OH220140 1.104 3.364 20.494 0.4742 -0.5062 -0.5035 +21583TIP3 H120141 1.040 3.304 20.456 -0.8653 0.9063 -0.5524 +21583TIP3 H220142 1.073 3.378 20.584 1.6706 -1.0992 0.0255 +21584TIP3 OH220143 8.140 8.783 7.192 0.3531 0.7175 -0.3073 +21584TIP3 H120144 8.207 8.849 7.209 0.4343 0.5546 0.0225 +21584TIP3 H220145 8.070 8.803 7.254 1.2861 -0.7849 1.3374 +21585TIP3 OH220146 10.651 9.409 20.528 -0.2993 0.5316 -0.7814 +21585TIP3 H120147 10.679 9.424 20.438 -0.0955 -0.7170 -0.9421 +21585TIP3 H220148 10.614 9.492 20.556 1.4732 1.5791 -1.3413 +21586TIP3 OH220149 10.394 3.942 0.889 -0.2615 -1.0589 -0.5451 +21586TIP3 H120150 10.450 3.889 0.946 -1.7121 -0.2558 1.7700 +21586TIP3 H220151 10.441 4.025 0.880 -0.8629 -0.5036 1.1156 +21587TIP3 OH220152 3.793 8.963 0.768 0.1815 0.1877 -0.5495 +21587TIP3 H120153 3.835 8.879 0.786 0.4380 0.0987 -1.5099 +21587TIP3 H220154 3.860 9.028 0.790 0.1885 0.1162 -0.3605 +21588TIP3 OH220155 10.708 11.171 2.558 0.0674 -0.2366 0.0598 +21588TIP3 H120156 10.791 11.166 2.606 -0.2594 -1.9270 0.5269 +21588TIP3 H220157 10.659 11.240 2.601 0.5318 -0.4406 0.9388 +21589TIP3 OH220158 3.858 0.253 0.589 -0.5144 -0.0415 -0.3475 +21589TIP3 H120159 3.876 0.323 0.652 0.5886 -0.0451 -0.6349 +21589TIP3 H220160 3.763 0.242 0.592 -0.4933 -0.0158 1.2714 +21590TIP3 OH220161 5.521 4.232 2.342 0.5834 0.5757 0.2942 +21590TIP3 H120162 5.544 4.316 2.303 -0.2783 0.5434 -0.3046 +21590TIP3 H220163 5.427 4.238 2.359 0.8913 0.5212 2.2401 +21591TIP3 OH220164 5.937 6.549 12.783 -0.0727 0.2005 0.7072 +21591TIP3 H120165 6.026 6.530 12.814 1.8389 2.1061 -2.9533 +21591TIP3 H220166 5.901 6.464 12.759 1.1859 -0.5244 1.2826 +21592TIP3 OH220167 10.539 2.974 14.600 -0.3543 -0.6684 -0.2765 +21592TIP3 H120168 10.468 2.936 14.549 -0.7301 -0.7701 0.3093 +21592TIP3 H220169 10.495 3.031 14.663 0.1276 -0.2347 -0.3337 +21593TIP3 OH220170 8.161 4.022 3.457 0.0606 0.0027 -0.2132 +21593TIP3 H120171 8.119 4.090 3.404 -1.9175 -1.8090 -1.1451 +21593TIP3 H220172 8.180 3.952 3.394 0.5441 -0.9536 0.9658 +21594TIP3 OH220173 9.743 7.958 20.159 -0.1979 -0.3711 0.6139 +21594TIP3 H120174 9.831 7.995 20.172 -0.0280 -0.7454 0.5540 +21594TIP3 H220175 9.755 7.864 20.175 -0.6335 -0.3903 0.8202 +21595TIP3 OH220176 2.685 4.751 20.154 0.1547 0.0336 -0.1566 +21595TIP3 H120177 2.682 4.655 20.161 1.3792 -0.0582 -0.8091 +21595TIP3 H220178 2.771 4.770 20.119 -0.9469 1.2356 -2.4522 +21596TIP3 OH220179 8.391 0.839 2.508 -0.4804 -0.0924 0.1828 +21596TIP3 H120180 8.401 0.870 2.418 -0.3607 0.5758 0.4178 +21596TIP3 H220181 8.324 0.771 2.503 -0.6279 0.0904 -0.3806 +21597TIP3 OH220182 3.845 7.486 19.610 0.2484 0.9694 0.3127 +21597TIP3 H120183 3.804 7.430 19.544 2.0204 0.0928 -0.1047 +21597TIP3 H220184 3.876 7.425 19.677 2.2934 1.3727 -0.1979 +21598TIP3 OH220185 10.397 7.052 2.501 -0.1372 -0.5791 0.1488 +21598TIP3 H120186 10.367 7.074 2.412 1.0339 -1.4017 -0.4773 +21598TIP3 H220187 10.350 7.113 2.558 0.5928 1.3897 -1.2228 +21599TIP3 OH220188 7.968 9.398 15.136 0.0805 0.0789 -0.2890 +21599TIP3 H120189 7.952 9.327 15.074 2.5601 -1.5247 0.7720 +21599TIP3 H220190 7.992 9.473 15.081 2.6488 -1.4118 -1.3761 +21600TIP3 OH220191 8.029 10.074 21.658 0.3970 -0.1526 -0.0856 +21600TIP3 H120192 8.105 10.070 21.715 -0.4134 2.7187 1.3842 +21600TIP3 H220193 8.056 10.130 21.585 0.5159 -1.4165 -1.0415 +21601TIP3 OH220194 4.020 1.616 10.319 -0.4534 -0.1720 -0.2850 +21601TIP3 H120195 4.095 1.651 10.369 -0.2993 -1.7490 0.6418 +21601TIP3 H220196 3.948 1.616 10.382 -0.8909 0.0815 -0.7851 +21602TIP3 OH220197 5.823 1.016 20.852 -0.5288 0.6666 -0.6591 +21602TIP3 H120198 5.797 0.929 20.821 1.4664 -0.3697 0.3836 +21602TIP3 H220199 5.746 1.071 20.836 -1.0577 -0.7215 -3.5016 +21603TIP3 OH220200 4.816 6.410 19.579 0.2712 0.4419 0.1117 +21603TIP3 H120201 4.855 6.456 19.505 2.7004 1.3368 1.8145 +21603TIP3 H220202 4.854 6.323 19.576 2.1581 1.1625 1.4919 +21604TIP3 OH220203 10.388 3.905 0.116 -0.1641 -0.3738 0.0588 +21604TIP3 H120204 10.301 3.929 0.082 -0.5568 1.0994 1.9821 +21604TIP3 H220205 10.390 3.810 0.109 -2.4999 -0.5767 1.2083 +21605TIP3 OH220206 1.157 5.895 19.687 0.2703 -0.5054 -0.4812 +21605TIP3 H120207 1.188 5.831 19.752 -1.6054 -2.3343 -1.2404 +21605TIP3 H220208 1.079 5.854 19.650 -0.4220 1.8292 -1.7807 +21606TIP3 OH220209 10.277 2.995 22.742 -0.7735 0.1222 0.8045 +21606TIP3 H120210 10.248 3.026 22.828 -0.4330 3.1765 -0.0347 +21606TIP3 H220211 10.196 2.987 22.691 -0.8443 -0.1119 0.9536 +21607TIP3 OH220212 6.571 6.732 12.398 0.1971 0.8627 -0.0677 +21607TIP3 H120213 6.618 6.649 12.389 -1.7229 -0.4150 1.1376 +21607TIP3 H220214 6.597 6.766 12.483 -0.3349 0.6165 0.1968 +21608TIP3 OH220215 7.733 10.250 0.352 -0.0631 -0.0910 0.4480 +21608TIP3 H120216 7.700 10.290 0.433 -2.1318 -0.3665 -0.1830 +21608TIP3 H220217 7.680 10.289 0.283 -0.3264 -1.9466 -0.4577 +21609TIP3 OH220218 0.233 1.581 1.567 0.0991 -0.3380 0.4088 +21609TIP3 H120219 0.308 1.632 1.535 -0.4572 1.1861 1.4063 +21609TIP3 H220220 0.271 1.497 1.593 1.3551 0.1799 0.3358 +21610TIP3 OH220221 11.373 7.800 20.653 0.2578 -0.0887 -0.5340 +21610TIP3 H120222 11.283 7.820 20.627 -0.2177 -2.0453 -0.5754 +21610TIP3 H220223 11.426 7.867 20.610 -1.3322 2.9579 1.8160 +21611TIP3 OH220224 5.653 9.539 22.433 0.2656 0.0368 0.4883 +21611TIP3 H120225 5.642 9.622 22.386 2.4532 -1.5102 -3.1437 +21611TIP3 H220226 5.565 9.502 22.437 -0.3193 1.2411 -0.4232 +21612TIP3 OH220227 6.733 4.041 21.499 -0.3960 -0.2082 -0.5307 +21612TIP3 H120228 6.709 4.075 21.413 -0.5298 1.5625 0.1520 +21612TIP3 H220229 6.650 4.032 21.546 -0.2910 -0.7298 -0.4457 +21613TIP3 OH220230 0.706 2.661 21.545 0.2450 0.1643 0.1382 +21613TIP3 H120231 0.750 2.735 21.502 0.7009 0.1487 0.5652 +21613TIP3 H220232 0.778 2.603 21.570 -0.0628 -0.1012 0.3993 +21614TIP3 OH220233 10.379 7.138 22.277 -0.1101 -0.1310 0.8630 +21614TIP3 H120234 10.388 7.163 22.369 1.4395 1.5365 0.3184 +21614TIP3 H220235 10.453 7.180 22.234 -0.9542 -0.6578 -1.2065 +21615TIP3 OH220236 7.967 6.793 10.073 -0.6184 0.6710 0.0163 +21615TIP3 H120237 7.905 6.858 10.104 -0.4622 1.5563 -1.4511 +21615TIP3 H220238 7.974 6.730 10.145 0.9911 3.4291 2.5227 +21616TIP3 OH220239 4.123 0.241 4.196 -0.0934 -0.2255 0.3177 +21616TIP3 H120240 4.059 0.179 4.230 -0.3274 -0.3384 -0.3108 +21616TIP3 H220241 4.173 0.191 4.131 -0.2916 0.2403 -0.2043 +21617TIP3 OH220242 11.394 6.107 20.268 0.1936 0.5945 -0.3234 +21617TIP3 H120243 11.331 6.166 20.309 -2.1075 -0.1532 -2.5106 +21617TIP3 H220244 11.394 6.029 20.323 1.9092 1.8338 1.5833 +21618TIP3 OH220245 6.055 1.429 20.970 0.1098 0.2024 -0.3420 +21618TIP3 H120246 5.973 1.382 20.986 0.4755 -0.4451 -0.3431 +21618TIP3 H220247 6.056 1.441 20.875 0.7060 -1.0974 -0.5204 +21619TIP3 OH220248 0.813 1.763 15.210 0.5938 0.5284 0.1209 +21619TIP3 H120249 0.853 1.741 15.293 -0.4901 0.0774 0.5398 +21619TIP3 H220250 0.780 1.852 15.222 -0.1946 0.1999 0.4251 +21620TIP3 OH220251 1.125 6.827 1.400 -0.6752 -0.3556 0.2822 +21620TIP3 H120252 1.177 6.764 1.351 1.2967 0.6319 0.9962 +21620TIP3 H220253 1.040 6.784 1.412 -0.0072 -2.0923 -0.8079 +21621TIP3 OH220254 9.208 9.029 0.212 -0.0335 0.2899 -0.2702 +21621TIP3 H120255 9.140 8.975 0.173 -0.6458 1.2066 -0.5125 +21621TIP3 H220256 9.282 9.023 0.151 0.6833 -1.8932 0.7323 +21622TIP3 OH220257 1.445 7.025 21.019 0.0612 -0.6435 0.5522 +21622TIP3 H120258 1.374 7.071 20.975 1.3868 0.7576 -0.2401 +21622TIP3 H220259 1.419 6.933 21.017 -2.5014 -0.0336 1.8258 +21623TIP3 OH220260 11.416 10.554 13.346 0.6546 0.0432 0.0682 +21623TIP3 H120261 11.342 10.530 13.402 0.2965 0.6101 -0.1518 +21623TIP3 H220262 11.393 10.519 13.260 -0.3887 2.0170 -0.5288 +21624TIP3 OH220263 1.104 3.825 4.172 0.3732 0.3639 -0.1502 +21624TIP3 H120264 1.169 3.894 4.155 0.0862 0.3122 -1.5529 +21624TIP3 H220265 1.139 3.748 4.128 0.6150 -0.3837 1.2841 +21625TIP3 OH220266 10.973 1.228 22.598 -0.0061 -0.4089 -0.2043 +21625TIP3 H120267 10.965 1.323 22.612 0.8454 0.1147 -2.6820 +21625TIP3 H220268 10.902 1.190 22.650 0.9937 1.3442 2.6648 +21626TIP3 OH220269 5.414 3.352 1.350 -0.8170 -0.1162 -0.0392 +21626TIP3 H120270 5.332 3.391 1.322 -0.4842 0.4722 -0.2240 +21626TIP3 H220271 5.411 3.354 1.445 -0.7998 0.3908 -0.0438 +21627TIP3 OH220272 7.547 11.596 1.540 0.0618 0.4523 -0.3376 +21627TIP3 H120273 7.620 11.535 1.546 2.3286 2.8680 -1.6805 +21627TIP3 H220274 7.508 11.579 1.454 0.7330 0.9102 -0.7391 +21628TIP3 OH220275 9.163 8.043 12.633 -0.2888 0.5912 0.6376 +21628TIP3 H120276 9.217 8.113 12.670 -1.0596 1.2114 0.6221 +21628TIP3 H220277 9.179 8.049 12.539 2.7336 -1.8693 0.8545 +21629TIP3 OH220278 0.897 5.045 3.147 -0.1474 0.0265 -0.4398 +21629TIP3 H120279 0.979 5.090 3.166 -0.6056 1.1055 -0.9905 +21629TIP3 H220280 0.878 4.996 3.228 0.1738 1.0774 0.2899 +21630TIP3 OH220281 7.674 2.716 0.124 0.2497 0.1010 -0.1652 +21630TIP3 H120282 7.699 2.808 0.126 1.3364 -0.1434 -1.0787 +21630TIP3 H220283 7.664 2.692 0.216 -5.2020 2.3394 0.2189 +21631TIP3 OH220284 6.898 0.780 22.015 -0.0723 -0.2076 0.8655 +21631TIP3 H120285 6.805 0.759 22.011 -0.1148 -0.4131 2.4393 +21631TIP3 H220286 6.938 0.705 22.060 0.7557 0.1636 0.7654 +21632TIP3 OH220287 5.487 8.146 22.253 0.2136 -0.4561 0.2266 +21632TIP3 H120288 5.466 8.067 22.203 -1.0701 1.2577 -2.1352 +21632TIP3 H220289 5.581 8.142 22.267 0.7011 -0.9207 -2.6599 +21633TIP3 OH220290 9.511 2.129 8.436 -0.5339 0.2802 -0.2827 +21633TIP3 H120291 9.512 2.172 8.350 -1.5003 1.3418 0.2139 +21633TIP3 H220292 9.603 2.116 8.457 -0.2718 0.3358 -1.3187 +21634TIP3 OH220293 3.685 2.893 1.041 0.6566 0.8968 0.1627 +21634TIP3 H120294 3.669 2.981 1.073 2.1813 0.6953 1.6432 +21634TIP3 H220295 3.751 2.857 1.101 0.3812 -1.1010 -0.6355 +21635TIP3 OH220296 4.615 1.256 9.078 0.0588 -0.0039 0.0647 +21635TIP3 H120297 4.660 1.243 8.995 2.1496 0.5960 1.0477 +21635TIP3 H220298 4.525 1.280 9.053 0.6741 0.3349 -2.0032 +21636TIP3 OH220299 2.271 11.637 1.385 0.4580 0.3444 0.2265 +21636TIP3 H120300 2.194 11.692 1.399 -0.2422 -0.6067 0.2564 +21636TIP3 H220301 2.337 11.696 1.349 0.2826 1.5596 1.7686 +21637TIP3 OH220302 2.254 6.832 20.839 0.2935 0.0446 -0.0099 +21637TIP3 H120303 2.250 6.918 20.880 -1.0750 -0.5130 1.1092 +21637TIP3 H220304 2.332 6.791 20.876 -0.8667 -0.4187 2.0667 +21638TIP3 OH220305 3.035 9.089 20.122 -0.0817 0.4758 -0.4466 +21638TIP3 H120306 3.058 9.148 20.194 -0.0400 -1.4370 1.2070 +21638TIP3 H220307 2.941 9.101 20.110 -0.4540 -0.4441 1.2119 +21639TIP3 OH220308 8.049 11.313 13.596 -0.2781 0.3461 -0.1864 +21639TIP3 H120309 8.144 11.311 13.607 -0.3634 0.2926 0.5671 +21639TIP3 H220310 8.017 11.363 13.672 -0.9367 -0.6623 0.2136 +21640TIP3 OH220311 5.855 2.428 8.017 -0.7288 -0.8061 -0.4987 +21640TIP3 H120312 5.942 2.409 8.053 -0.1030 0.9778 -0.9475 +21640TIP3 H220313 5.821 2.498 8.073 -1.6294 -1.0954 -0.6794 +21641TIP3 OH220314 1.682 11.664 20.549 0.5689 -0.1866 -0.0670 +21641TIP3 H120315 1.603 11.682 20.600 1.0441 0.3237 0.5042 +21641TIP3 H220316 1.659 11.689 20.460 0.0559 -0.1205 0.0829 +21642TIP3 OH220317 2.229 2.774 3.855 0.2786 0.6519 0.1607 +21642TIP3 H120318 2.246 2.864 3.827 -1.9809 0.2292 -3.0336 +21642TIP3 H220319 2.145 2.778 3.901 1.4640 0.4972 2.4770 +21643TIP3 OH220320 3.376 2.539 11.706 -0.0247 0.3608 -0.5953 +21643TIP3 H120321 3.308 2.541 11.639 1.6981 -0.2360 -2.4767 +21643TIP3 H220322 3.336 2.493 11.779 -1.8739 0.7304 -1.3159 +21644TIP3 OH220323 7.084 1.384 3.485 0.0620 -0.4278 0.1602 +21644TIP3 H120324 7.063 1.363 3.577 2.3225 0.1111 0.8486 +21644TIP3 H220325 7.164 1.435 3.490 0.3724 -0.6062 -2.1640 +21645TIP3 OH220326 10.636 10.356 23.208 0.0552 0.4904 0.4684 +21645TIP3 H120327 10.578 10.421 23.168 0.6232 0.1272 -1.0081 +21645TIP3 H220328 10.681 10.404 23.278 -0.3192 1.4020 0.0984 +21646TIP3 OH220329 0.928 3.210 3.644 -0.5405 0.5942 0.2062 +21646TIP3 H120330 0.909 3.231 3.735 -2.0071 1.7066 -0.3246 +21646TIP3 H220331 1.012 3.252 3.626 -0.2488 0.3750 1.0300 +21647TIP3 OH220332 10.619 10.412 20.714 -0.3718 -0.2449 -0.0241 +21647TIP3 H120333 10.678 10.488 20.714 2.1620 -2.0734 -1.1172 +21647TIP3 H220334 10.610 10.389 20.806 2.3949 -1.1179 0.1098 +21648TIP3 OH220335 11.452 6.280 14.886 0.3126 0.4578 0.1466 +21648TIP3 H120336 11.374 6.239 14.848 0.3862 0.5211 -0.0724 +21648TIP3 H220337 11.483 6.341 14.819 -0.3054 1.5342 0.7978 +21649TIP3 OH220338 0.778 7.187 0.805 0.3173 0.3585 -0.5788 +21649TIP3 H120339 0.728 7.262 0.838 -0.1104 -0.0533 -0.2591 +21649TIP3 H220340 0.864 7.222 0.785 -0.0420 1.0509 -0.9518 +21650TIP3 OH220341 10.495 3.385 20.256 0.0343 0.2918 -0.1319 +21650TIP3 H120342 10.545 3.368 20.176 1.0267 2.2810 -0.0026 +21650TIP3 H220343 10.429 3.316 20.258 0.9076 -0.6705 -1.8889 +21651TIP3 OH220344 8.090 7.516 10.122 0.3280 0.1063 0.4536 +21651TIP3 H120345 8.005 7.559 10.118 -0.9472 -2.2262 1.0557 +21651TIP3 H220346 8.100 7.491 10.214 1.5051 -0.0017 0.3149 +21652TIP3 OH220347 1.426 10.092 11.802 0.4051 0.1624 0.0095 +21652TIP3 H120348 1.475 10.020 11.764 -0.6725 -1.3625 1.3526 +21652TIP3 H220349 1.478 10.121 11.877 -0.5570 -1.3931 1.3771 +21653TIP3 OH220350 6.299 11.276 22.270 -0.3159 0.1048 0.3653 +21653TIP3 H120351 6.251 11.219 22.330 0.5950 -1.3013 -0.1819 +21653TIP3 H220352 6.317 11.221 22.193 2.0805 0.5612 0.5002 +21654TIP3 OH220353 9.413 9.644 4.094 -0.6015 -0.1823 -0.1637 +21654TIP3 H120354 9.469 9.637 4.172 -1.2679 -0.2431 0.3208 +21654TIP3 H220355 9.459 9.596 4.026 1.4833 2.3293 -0.6953 +21655TIP3 OH220356 9.729 11.514 0.687 -0.5827 0.1416 0.3052 +21655TIP3 H120357 9.638 11.529 0.659 -0.9738 1.8074 2.2716 +21655TIP3 H220358 9.781 11.541 0.611 -1.6775 0.0077 -0.5336 +21656TIP3 OH220359 9.201 4.376 0.161 0.3776 0.2867 0.0592 +21656TIP3 H120360 9.275 4.426 0.196 -0.2506 1.4258 -0.1853 +21656TIP3 H220361 9.218 4.370 0.067 0.1944 0.5055 0.0105 +21657TIP3 OH220362 3.700 7.358 2.703 0.0231 -0.0521 0.4292 +21657TIP3 H120363 3.762 7.407 2.649 0.2961 -0.7160 0.1309 +21657TIP3 H220364 3.629 7.334 2.644 0.4556 -1.0192 0.2680 +21658TIP3 OH220365 10.921 11.222 10.811 0.2651 -0.1695 0.1335 +21658TIP3 H120366 10.880 11.217 10.725 -0.4056 2.6349 0.1970 +21658TIP3 H220367 10.848 11.211 10.873 0.3508 0.1719 0.3005 +21659TIP3 OH220368 4.441 2.601 22.967 0.2293 0.0850 0.6187 +21659TIP3 H120369 4.455 2.509 22.943 0.6913 0.2814 0.1198 +21659TIP3 H220370 4.354 2.622 22.934 0.7725 0.2923 -0.7508 +21660TIP3 OH220371 10.924 7.485 0.890 -0.4380 0.3214 -0.0421 +21660TIP3 H120372 10.922 7.389 0.888 1.0791 0.2717 -1.5699 +21660TIP3 H220373 10.859 7.511 0.825 -0.6200 0.3232 0.1400 +21661TIP3 OH220374 3.885 10.292 21.674 -0.2495 -0.1372 0.4082 +21661TIP3 H120375 3.915 10.378 21.643 0.9843 -0.5491 0.3978 +21661TIP3 H220376 3.808 10.312 21.728 -0.6975 0.8557 -0.5477 +21662TIP3 OH220377 11.122 1.473 14.368 0.2876 1.0805 0.1477 +21662TIP3 H120378 11.163 1.503 14.449 2.1213 0.0362 -0.3293 +21662TIP3 H220379 11.110 1.379 14.380 2.3918 0.5369 -1.4486 +21663TIP3 OH220380 5.217 9.316 22.056 -0.3195 -0.0796 -0.1960 +21663TIP3 H120381 5.122 9.308 22.064 -0.7199 1.9206 -1.9929 +21663TIP3 H220382 5.242 9.381 22.121 -0.7431 1.8590 -1.8653 +21664TIP3 OH220383 7.305 0.712 22.244 0.3241 0.4006 0.2249 +21664TIP3 H120384 7.241 0.780 22.221 -0.8925 -0.2927 1.3900 +21664TIP3 H220385 7.376 0.759 22.286 1.1821 1.3324 -2.1116 +21665TIP3 OH220386 7.390 0.457 2.771 0.4645 0.5025 -0.0370 +21665TIP3 H120387 7.470 0.456 2.823 0.3225 -0.6064 0.1681 +21665TIP3 H220388 7.397 0.537 2.718 0.3927 1.9146 1.9792 +21666TIP3 OH220389 3.904 0.995 18.062 0.4933 -0.1602 -0.2159 +21666TIP3 H120390 3.927 1.083 18.092 0.3059 -0.3567 0.5284 +21666TIP3 H220391 3.811 0.987 18.082 0.0172 0.1843 -2.0899 +21667TIP3 OH220392 1.693 8.529 2.516 0.0842 0.4208 -0.0629 +21667TIP3 H120393 1.735 8.576 2.444 -1.0623 1.4080 -0.1173 +21667TIP3 H220394 1.600 8.528 2.494 -0.1788 -0.0365 0.9731 +21668TIP3 OH220395 3.669 1.672 8.257 -0.8892 -0.1334 -0.6213 +21668TIP3 H120396 3.746 1.720 8.224 -0.6100 1.7084 2.3449 +21668TIP3 H220397 3.596 1.732 8.242 -0.7579 0.7424 1.8337 +21669TIP3 OH220398 10.366 5.267 19.028 -0.2675 0.3138 0.2883 +21669TIP3 H120399 10.273 5.271 19.050 -0.2166 0.7110 0.4369 +21669TIP3 H220400 10.378 5.178 18.993 -0.4977 -0.0706 1.1528 +21670TIP3 OH220401 7.858 9.352 13.714 0.0935 -0.5567 0.2478 +21670TIP3 H120402 7.869 9.268 13.669 0.1070 -0.4296 0.0145 +21670TIP3 H220403 7.874 9.418 13.647 -1.4883 -0.3543 0.0394 +21671TIP3 OH220404 9.574 8.329 23.060 -0.0871 0.6920 -0.7719 +21671TIP3 H120405 9.642 8.337 23.126 -0.2696 1.3708 -0.6559 +21671TIP3 H220406 9.549 8.419 23.040 -1.0091 0.4599 -0.7416 +21672TIP3 OH220407 9.562 5.052 23.569 -0.2367 -0.6356 0.3404 +21672TIP3 H120408 9.523 5.123 23.518 -0.4532 -0.8352 0.2250 +21672TIP3 H220409 9.613 5.002 23.505 1.7137 0.6537 0.8138 +21673TIP3 OH220410 0.921 3.745 23.073 -0.7281 -0.2155 -0.6357 +21673TIP3 H120411 0.963 3.761 22.988 0.6306 1.8462 0.3579 +21673TIP3 H220412 0.901 3.832 23.107 -1.7145 -1.0259 0.9560 +21674TIP3 OH220413 1.171 0.549 22.892 0.1576 -0.0977 0.0575 +21674TIP3 H120414 1.156 0.607 22.967 0.7852 0.3306 -0.1415 +21674TIP3 H220415 1.253 0.504 22.912 -0.3042 -0.9031 0.1946 +21675TIP3 OH220416 9.153 1.794 4.101 0.2485 -0.0942 0.1190 +21675TIP3 H120417 9.162 1.746 4.019 2.2255 0.2073 0.1147 +21675TIP3 H220418 9.122 1.729 4.164 0.9772 -0.9067 -0.3406 +21676TIP3 OH220419 8.748 1.138 21.800 -0.5694 -0.1516 0.0764 +21676TIP3 H120420 8.699 1.163 21.722 0.7891 -0.7120 -1.0186 +21676TIP3 H220421 8.796 1.217 21.824 -2.2871 0.5282 1.4162 +21677TIP3 OH220422 0.883 6.604 2.985 0.0030 -0.6830 -0.2244 +21677TIP3 H120423 0.848 6.640 2.902 0.6807 0.6121 0.0210 +21677TIP3 H220424 0.812 6.618 3.048 0.3554 0.5292 -0.0714 +21678TIP3 OH220425 2.288 3.128 0.294 0.8107 -0.3363 0.5874 +21678TIP3 H120426 2.348 3.187 0.248 2.4362 -1.1552 1.5469 +21678TIP3 H220427 2.238 3.185 0.353 1.8841 0.1898 1.0184 +21679TIP3 OH220428 10.559 5.020 1.601 -0.0484 -0.2729 0.2088 +21679TIP3 H120429 10.577 4.929 1.625 2.8291 0.2436 0.2639 +21679TIP3 H220430 10.562 5.021 1.506 -0.4596 -0.2728 0.1914 +21680TIP3 OH220431 5.991 3.809 3.266 -0.4636 0.3771 0.4354 +21680TIP3 H120432 6.069 3.817 3.322 0.4351 1.7543 -0.9388 +21680TIP3 H220433 5.918 3.823 3.326 0.3879 0.1827 1.5607 +21681TIP3 OH220434 6.408 5.585 1.064 0.3871 0.2087 0.7831 +21681TIP3 H120435 6.356 5.666 1.061 0.9859 0.6476 1.8201 +21681TIP3 H220436 6.375 5.533 0.991 0.2574 1.5529 -0.1587 +21682TIP3 OH220437 6.008 8.668 1.892 -0.2219 0.0681 0.0936 +21682TIP3 H120438 5.960 8.727 1.834 -0.7110 -0.5418 -0.1275 +21682TIP3 H220439 6.022 8.589 1.840 2.2505 0.6964 -0.3515 +21683TIP3 OH220440 6.860 8.919 2.219 -0.5408 0.1937 -0.4166 +21683TIP3 H120441 6.803 8.980 2.265 -2.3336 -0.0973 -2.1177 +21683TIP3 H220442 6.907 8.974 2.156 0.6169 0.3220 0.5148 +21684TIP3 OH220443 4.451 7.111 8.994 0.3178 0.2803 0.8882 +21684TIP3 H120444 4.495 7.078 8.916 0.8340 1.2476 0.7574 +21684TIP3 H220445 4.472 7.047 9.062 -0.4646 -0.7877 0.1776 +21685TIP3 OH220446 7.627 5.324 9.516 -0.1193 -0.5159 -0.0398 +21685TIP3 H120447 7.604 5.307 9.425 0.1139 -0.5746 -0.0892 +21685TIP3 H220448 7.551 5.371 9.552 0.3595 0.7921 -0.6539 +21686TIP3 OH220449 8.224 2.435 1.413 0.5026 -0.2469 0.5632 +21686TIP3 H120450 8.210 2.346 1.445 -0.8012 0.4997 2.2319 +21686TIP3 H220451 8.234 2.425 1.319 -1.7345 -1.9762 0.4246 +21687TIP3 OH220452 2.548 4.184 23.353 0.1512 0.3568 0.2345 +21687TIP3 H120453 2.512 4.175 23.441 0.0225 -0.6058 0.0959 +21687TIP3 H220454 2.622 4.245 23.364 -1.4211 2.3010 0.5287 +21688TIP3 OH220455 6.230 10.189 21.978 0.0533 0.1129 0.3417 +21688TIP3 H120456 6.286 10.205 21.902 -2.0596 -0.9240 -1.5610 +21688TIP3 H220457 6.203 10.098 21.970 -1.7734 0.5195 1.2175 +21689TIP3 OH220458 11.345 5.877 1.921 -0.1766 0.0845 0.0510 +21689TIP3 H120459 11.359 5.901 1.829 -0.5403 1.4820 0.3375 +21689TIP3 H220460 11.434 5.871 1.958 -0.0603 1.5036 0.0659 +21690TIP3 OH220461 1.346 7.172 21.611 -0.0468 -0.2109 0.0559 +21690TIP3 H120462 1.384 7.085 21.624 -0.3437 -0.5326 -1.1464 +21690TIP3 H220463 1.252 7.159 21.626 -0.0290 0.0312 0.4088 +21691TIP3 OH220464 6.332 3.978 2.213 -0.1814 0.0163 -0.6100 +21691TIP3 H120465 6.262 4.039 2.188 -0.2891 0.8946 1.5772 +21691TIP3 H220466 6.286 3.899 2.242 -0.3054 0.5772 0.7849 +21692TIP3 OH220467 0.782 1.086 1.244 0.1165 -0.3193 0.1040 +21692TIP3 H120468 0.751 1.098 1.334 0.4419 2.5496 -0.0589 +21692TIP3 H220469 0.841 1.012 1.249 -1.2914 -1.4211 1.8479 +21693TIP3 OH220470 4.646 4.072 1.329 0.1740 0.6454 0.2825 +21693TIP3 H120471 4.672 4.163 1.316 -0.9513 1.3050 2.2021 +21693TIP3 H220472 4.557 4.077 1.365 0.5704 -1.1322 1.6732 +21694TIP3 OH220473 8.030 2.645 23.565 0.5392 0.1974 -0.5645 +21694TIP3 H120474 7.961 2.586 23.535 0.1729 -0.1571 0.8724 +21694TIP3 H220475 8.112 2.602 23.541 0.2768 0.1600 -1.4279 +21695TIP3 OH220476 6.028 3.827 12.295 -0.2091 0.1449 -0.7233 +21695TIP3 H120477 6.018 3.733 12.304 -0.6474 0.1438 -1.1733 +21695TIP3 H220478 5.995 3.847 12.207 2.0018 0.4077 -1.5571 +21696TIP3 OH220479 9.511 9.971 8.737 -0.1374 -0.1654 0.0014 +21696TIP3 H120480 9.506 10.062 8.769 -0.0334 0.0987 -0.7237 +21696TIP3 H220481 9.503 9.918 8.817 -1.1001 0.4599 0.3442 +21697TIP3 OH220482 3.648 10.380 22.598 0.0000 -0.3899 -0.4012 +21697TIP3 H120483 3.707 10.363 22.672 -0.5919 -1.1925 -0.1053 +21697TIP3 H220484 3.582 10.312 22.604 -0.2927 -0.2063 -1.4382 +21698TIP3 OH220485 6.064 3.668 3.802 0.5580 0.7740 0.5605 +21698TIP3 H120486 5.994 3.605 3.821 3.3397 -2.5124 0.9266 +21698TIP3 H220487 6.022 3.735 3.748 -2.4966 -1.9106 -0.7332 +21699TIP3 OH220488 10.795 6.663 23.199 0.0466 0.2720 0.2520 +21699TIP3 H120489 10.701 6.676 23.182 -0.3085 -1.2193 0.9409 +21699TIP3 H220490 10.835 6.668 23.113 -0.9157 -0.8618 -0.2960 +21700TIP3 OH220491 7.686 7.840 1.290 0.1677 0.0660 -0.6547 +21700TIP3 H120492 7.717 7.782 1.220 0.2855 -0.5145 -0.1313 +21700TIP3 H220493 7.652 7.917 1.244 -0.3840 -0.5985 -1.3912 +21701TIP3 OH220494 8.113 3.122 7.516 -0.2960 -0.0901 0.4394 +21701TIP3 H120495 8.129 3.045 7.570 -0.2508 1.0560 2.1481 +21701TIP3 H220496 8.181 3.184 7.542 -0.8630 0.8374 -0.2462 +21702TIP3 OH220497 10.061 4.679 23.370 -0.6227 -0.2002 0.0829 +21702TIP3 H120498 10.054 4.604 23.310 0.2576 -1.2407 1.2336 +21702TIP3 H220499 10.070 4.640 23.457 1.0913 1.1868 0.5960 +21703TIP3 OH220500 0.748 1.864 19.586 -0.2122 0.4080 -0.3567 +21703TIP3 H120501 0.671 1.887 19.535 1.1861 2.4008 -1.7245 +21703TIP3 H220502 0.810 1.935 19.570 1.4807 -0.4819 1.6578 +21704TIP3 OH220503 10.961 8.585 23.516 0.1967 0.0822 0.3565 +21704TIP3 H120504 10.955 8.542 23.431 -0.9507 1.7342 -0.4459 +21704TIP3 H220505 10.889 8.548 23.567 -0.8444 1.0388 -0.3628 +21705TIP3 OH220506 9.844 7.302 0.085 0.0525 0.4849 -0.7524 +21705TIP3 H120507 9.770 7.265 0.037 0.2879 -1.0474 0.0369 +21705TIP3 H220508 9.809 7.382 0.124 -1.3450 -0.4453 -0.0241 +21706TIP3 OH220509 1.088 0.779 2.970 0.8874 -0.2005 -0.2600 +21706TIP3 H120510 1.019 0.845 2.959 0.7370 -0.0469 1.3710 +21706TIP3 H220511 1.107 0.749 2.881 -1.0864 -0.0476 -0.7812 +21707TIP3 OH220512 4.172 1.360 0.282 -0.4323 0.1808 -0.4547 +21707TIP3 H120513 4.141 1.393 0.197 -0.0070 -0.8758 -1.0283 +21707TIP3 H220514 4.170 1.265 0.273 1.5632 0.0702 0.0083 +21708TIP3 OH220515 6.101 11.165 0.270 -0.2088 -0.8354 0.9837 +21708TIP3 H120516 6.040 11.154 0.197 1.6362 -0.8874 -0.6513 +21708TIP3 H220517 6.171 11.220 0.234 0.7308 -0.8060 2.7563 +21709TIP3 OH220518 10.688 9.284 23.311 0.6706 -0.3302 0.6157 +21709TIP3 H120519 10.639 9.206 23.283 1.3554 -0.2528 -0.8825 +21709TIP3 H220520 10.637 9.357 23.276 1.0104 -0.1843 0.4263 +21710TIP3 OH220521 0.972 6.291 21.265 0.5707 0.2096 0.4628 +21710TIP3 H120522 0.957 6.243 21.346 -0.6595 -0.1410 0.0555 +21710TIP3 H220523 1.036 6.359 21.288 0.6088 -0.1949 1.5968 +21711TIP3 OH220524 0.868 7.349 7.502 0.0313 -0.0167 -0.1180 +21711TIP3 H120525 0.949 7.300 7.518 0.2988 -0.3303 -2.1494 +21711TIP3 H220526 0.898 7.430 7.459 -0.7445 -0.4726 -1.5772 +21712TIP3 OH220527 5.512 6.119 19.197 0.0077 0.1059 -0.7086 +21712TIP3 H120528 5.480 6.209 19.203 -0.3054 0.0111 -0.9305 +21712TIP3 H220529 5.565 6.118 19.117 1.7294 0.6142 0.3654 +21713TIP3 OH220530 11.474 10.452 20.362 -0.0230 0.3022 0.2137 +21713TIP3 H120531 11.451 10.363 20.334 1.4545 -0.0120 -0.0615 +21713TIP3 H220532 11.454 10.506 20.285 -0.2195 0.0970 0.1176 +21714TIP3 OH220533 1.618 1.870 1.296 -0.1142 -0.2255 -0.5397 +21714TIP3 H120534 1.634 1.958 1.330 1.8567 -0.9197 0.4769 +21714TIP3 H220535 1.577 1.885 1.211 0.6332 1.6926 -0.6197 +21715TIP3 OH220536 7.473 10.360 3.691 -0.4938 0.3679 0.1032 +21715TIP3 H120537 7.555 10.390 3.729 0.0723 -0.9769 0.0208 +21715TIP3 H220538 7.453 10.279 3.739 -1.5985 0.5048 -0.1006 +21716TIP3 OH220539 4.863 6.389 2.047 0.8288 0.3988 0.4514 +21716TIP3 H120540 4.920 6.466 2.051 -0.6617 1.7287 -1.5691 +21716TIP3 H220541 4.866 6.362 1.955 -2.5293 1.1970 -0.0200 +21717TIP3 OH220542 6.417 5.708 2.302 -0.0103 -0.3822 -0.3437 +21717TIP3 H120543 6.502 5.699 2.258 -0.0489 0.3873 -0.5845 +21717TIP3 H220544 6.432 5.774 2.369 -0.4245 -0.2299 -0.3992 +21718TIP3 OH220545 8.217 0.461 3.741 -0.0746 1.0590 -0.2107 +21718TIP3 H120546 8.248 0.385 3.791 1.0702 1.6774 0.0394 +21718TIP3 H220547 8.169 0.514 3.805 0.3749 1.2646 -0.0430 +21719TIP3 OH220548 8.071 4.377 23.050 0.4642 0.2338 0.3051 +21719TIP3 H120549 8.093 4.296 23.004 1.4824 -0.4709 1.9464 +21719TIP3 H220550 8.019 4.349 23.126 -3.2272 1.5693 -1.5018 +21720TIP3 OH220551 3.473 4.296 20.797 -0.1406 0.1559 -0.3614 +21720TIP3 H120552 3.433 4.220 20.838 -1.9496 0.6197 -1.2012 +21720TIP3 H220553 3.561 4.299 20.834 0.5141 -3.1346 -1.3128 +21721TIP3 OH220554 0.466 5.764 21.674 0.0885 0.4434 -0.3777 +21721TIP3 H120555 0.503 5.805 21.596 0.4476 -1.4153 -1.2318 +21721TIP3 H220556 0.518 5.685 21.687 0.6618 1.1290 2.3168 +21722TIP3 OH220557 1.472 10.381 1.202 -0.2664 0.2826 -0.1410 +21722TIP3 H120558 1.396 10.338 1.164 -1.5404 0.7184 1.7670 +21722TIP3 H220559 1.451 10.474 1.199 1.3823 0.6549 -1.9603 +21723TIP3 OH220560 10.976 7.246 22.159 0.5604 0.2540 0.5782 +21723TIP3 H120561 10.960 7.226 22.251 2.5299 -0.3479 0.8352 +21723TIP3 H220562 11.071 7.246 22.150 0.4200 -0.6950 -1.6670 +21724TIP3 OH220563 8.937 6.682 3.133 -0.0491 0.3090 0.5107 +21724TIP3 H120564 8.850 6.648 3.154 -0.3309 -0.3973 -1.5405 +21724TIP3 H220565 8.957 6.644 3.047 2.5189 0.0116 1.1572 +21725TIP3 OH220566 5.698 6.743 19.847 0.0413 0.4602 -0.0951 +21725TIP3 H120567 5.728 6.829 19.817 -1.6825 1.3606 0.5932 +21725TIP3 H220568 5.776 6.701 19.883 0.7644 2.0676 0.3114 +21726TIP3 OH220569 1.847 11.350 21.129 0.2670 -0.0521 0.3768 +21726TIP3 H120570 1.942 11.338 21.133 0.3106 0.4971 1.3512 +21726TIP3 H220571 1.829 11.370 21.037 1.4144 2.2019 0.5551 +21727TIP3 OH220572 7.593 3.696 4.141 0.0081 -0.5864 0.4036 +21727TIP3 H120573 7.589 3.601 4.155 -0.5436 -0.6826 -0.3682 +21727TIP3 H220574 7.668 3.725 4.194 2.3243 -1.9264 -1.9209 +21728TIP3 OH220575 6.092 1.170 3.643 0.4477 0.0551 0.8210 +21728TIP3 H120576 6.000 1.155 3.663 0.0865 1.8025 0.6489 +21728TIP3 H220577 6.135 1.086 3.660 -1.1140 -0.6915 1.2168 +21729TIP3 OH220578 10.622 7.886 4.169 0.1053 0.5295 0.4708 +21729TIP3 H120579 10.639 7.954 4.103 2.3762 0.8945 1.3451 +21729TIP3 H220580 10.694 7.825 4.159 -0.6325 -0.5016 1.2885 +21730TIP3 OH220581 6.209 5.165 1.643 0.2153 -0.3276 -0.0718 +21730TIP3 H120582 6.177 5.203 1.725 1.4649 -0.3712 0.4610 +21730TIP3 H220583 6.270 5.231 1.609 1.3651 -1.2446 0.1649 +21731TIP3 OH220584 4.730 8.858 18.551 0.9115 -0.5000 -0.1774 +21731TIP3 H120585 4.724 8.954 18.553 -0.1269 -0.5646 1.0994 +21731TIP3 H220586 4.819 8.839 18.580 1.4715 0.0981 -1.4711 +21732TIP3 OH220587 10.915 0.890 11.988 -0.0479 -0.4014 -0.0051 +21732TIP3 H120588 10.966 0.971 11.987 0.0650 -0.4479 1.3068 +21732TIP3 H220589 10.970 0.827 11.942 0.3211 -0.0055 -0.1137 +21733TIP3 OH220590 7.814 9.048 21.083 -0.0781 -0.3681 0.3885 +21733TIP3 H120591 7.863 9.064 21.164 0.0163 -1.0190 0.4650 +21733TIP3 H220592 7.845 9.116 21.023 -1.0585 0.9129 1.2803 +21734TIP3 OH220593 3.266 7.387 21.454 0.4206 0.4812 0.0904 +21734TIP3 H120594 3.239 7.448 21.523 1.1167 1.1144 -0.1708 +21734TIP3 H220595 3.336 7.336 21.494 0.8959 0.9192 -0.1631 +21735TIP3 OH220596 1.678 3.531 1.883 -0.1520 0.1323 -0.2337 +21735TIP3 H120597 1.760 3.566 1.848 -0.1993 -0.1724 -0.6523 +21735TIP3 H220598 1.699 3.443 1.912 -0.1307 0.3550 0.4529 +21736TIP3 OH220599 2.950 7.469 2.095 0.2399 1.0280 0.7453 +21736TIP3 H120600 3.014 7.398 2.101 -1.0390 -0.3372 -0.8696 +21736TIP3 H220601 2.891 7.453 2.169 -1.0335 -0.6950 -0.5606 +21737TIP3 OH220602 5.565 2.919 14.784 0.0502 -0.1353 0.4255 +21737TIP3 H120603 5.506 2.970 14.839 -0.2381 -0.1189 0.1098 +21737TIP3 H220604 5.652 2.958 14.798 0.0761 -0.4987 1.2964 +21738TIP3 OH220605 8.087 5.169 21.086 -0.2151 0.3198 0.1935 +21738TIP3 H120606 8.076 5.248 21.033 0.8412 -0.7614 -1.7751 +21738TIP3 H220607 8.138 5.197 21.162 -0.0939 1.5718 -0.3204 +21739TIP3 OH220608 11.489 3.081 11.836 -0.0332 0.2064 -0.3505 +21739TIP3 H120609 11.482 2.988 11.858 0.2837 0.2642 0.0031 +21739TIP3 H220610 11.475 3.084 11.741 -2.2689 0.0554 -0.0792 +21740TIP3 OH220611 0.901 4.736 20.257 0.4280 0.4293 0.7681 +21740TIP3 H120612 0.838 4.667 20.281 2.5508 -2.0178 -0.2502 +21740TIP3 H220613 0.887 4.749 20.164 1.7127 -0.5186 0.4188 +21741TIP3 OH220614 6.619 4.699 23.382 0.5346 -0.4485 -0.2317 +21741TIP3 H120615 6.708 4.726 23.358 -0.0180 -0.0624 -1.9765 +21741TIP3 H220616 6.631 4.616 23.429 1.8227 -0.3803 -0.4126 +21742TIP3 OH220617 2.009 10.043 3.008 -0.3853 0.4362 -0.2137 +21742TIP3 H120618 2.019 10.063 3.101 0.7251 -1.8370 0.2304 +21742TIP3 H220619 1.944 10.105 2.977 -0.8385 1.2111 2.0945 +21743TIP3 OH220620 0.846 4.868 12.280 -0.3329 0.2779 -0.2931 +21743TIP3 H120621 0.918 4.806 12.276 0.4848 1.1889 -0.0500 +21743TIP3 H220622 0.777 4.822 12.328 -0.3421 -0.9932 -1.4517 +21744TIP3 OH220623 1.391 10.472 20.274 -0.0982 -0.1715 0.0038 +21744TIP3 H120624 1.467 10.504 20.323 -1.6150 -0.1404 2.5094 +21744TIP3 H220625 1.414 10.383 20.249 0.8552 -0.0858 0.5300 +21745TIP3 OH220626 11.558 6.448 21.026 0.7377 -1.0477 -0.0570 +21745TIP3 H120627 11.598 6.443 21.113 -1.1638 -0.5941 0.8851 +21745TIP3 H220628 11.484 6.387 21.030 -0.6705 0.5608 -0.6060 +21746TIP3 OH220629 3.601 5.827 21.660 -0.4886 0.1019 0.0393 +21746TIP3 H120630 3.660 5.861 21.727 1.5983 -2.3805 -0.4014 +21746TIP3 H220631 3.532 5.893 21.654 0.6569 1.7252 2.6766 +21747TIP3 OH220632 7.041 0.079 21.804 -0.2133 -0.1048 0.6201 +21747TIP3 H120633 7.133 0.055 21.790 -0.2535 0.7450 -1.4249 +21747TIP3 H220634 7.045 0.162 21.851 0.1573 0.9636 -1.2104 +21748TIP3 OH220635 4.268 1.487 3.394 0.1048 0.4118 0.5991 +21748TIP3 H120636 4.254 1.570 3.350 0.3813 0.5077 0.6912 +21748TIP3 H220637 4.216 1.494 3.475 -0.8361 0.0249 0.0433 +21749TIP3 OH220638 8.852 1.337 20.611 -0.0627 -0.3770 0.6992 +21749TIP3 H120639 8.847 1.260 20.555 2.0253 0.8674 -1.3911 +21749TIP3 H220640 8.872 1.303 20.698 1.4679 -2.2105 -0.2913 +21750TIP3 OH220641 9.796 9.573 22.695 0.0241 -0.3302 0.4312 +21750TIP3 H120642 9.776 9.538 22.782 1.4544 -2.3553 0.0118 +21750TIP3 H220643 9.807 9.495 22.640 1.5160 0.8342 -1.0142 +21751TIP3 OH220644 7.192 5.518 20.354 -0.5129 0.5048 0.2337 +21751TIP3 H120645 7.106 5.501 20.393 -0.0101 0.2583 1.2479 +21751TIP3 H220646 7.192 5.612 20.337 -0.8149 0.5788 0.6372 +21752TIP3 OH220647 0.050 8.381 20.887 0.7349 0.5643 0.1908 +21752TIP3 H120648 0.019 8.448 20.948 0.8545 0.9616 -0.1848 +21752TIP3 H220649 0.025 8.413 20.801 0.3242 -0.1289 0.0434 +21753TIP3 OH220650 0.665 6.207 20.471 0.1312 -0.3006 -0.0377 +21753TIP3 H120651 0.716 6.225 20.550 -0.7993 0.4372 0.4141 +21753TIP3 H220652 0.575 6.229 20.495 -0.3162 -1.0119 -1.0007 +21754TIP3 OH220653 2.507 5.413 1.709 0.2324 -0.6787 0.6421 +21754TIP3 H120654 2.516 5.496 1.757 1.3422 -0.2559 -0.2333 +21754TIP3 H220655 2.597 5.383 1.698 0.2458 0.1483 -2.6620 +21755TIP3 OH220656 6.776 6.259 3.448 0.4265 -0.1644 -0.0741 +21755TIP3 H120657 6.698 6.292 3.492 0.2615 -2.5450 1.6621 +21755TIP3 H220658 6.849 6.303 3.492 0.1349 0.5445 -0.2944 +21756TIP3 OH220659 2.219 4.063 0.304 0.2359 0.4658 0.1100 +21756TIP3 H120660 2.172 4.107 0.375 0.3861 0.5046 0.1854 +21756TIP3 H220661 2.223 4.128 0.234 -0.3322 0.2653 -0.1124 +21757TIP3 OH220662 3.987 9.090 22.956 -0.2006 -0.4630 0.3961 +21757TIP3 H120663 3.919 9.139 23.002 1.9161 1.1071 2.0472 +21757TIP3 H220664 3.978 9.116 22.865 -1.9672 -0.5466 0.5086 +21758TIP3 OH220665 4.510 1.746 22.523 -0.2308 -0.7718 -0.3428 +21758TIP3 H120666 4.460 1.817 22.483 0.3268 -1.3212 -2.1269 +21758TIP3 H220667 4.576 1.790 22.576 -2.1736 -0.0434 1.5955 +21759TIP3 OH220668 2.092 8.375 2.548 0.1384 0.1494 0.4062 +21759TIP3 H120669 2.129 8.377 2.636 1.1492 0.1284 -0.0028 +21759TIP3 H220670 2.008 8.329 2.558 0.2422 0.1447 1.3463 +21760TIP3 OH220671 6.954 1.356 0.310 -0.0599 -0.1162 -0.6747 +21760TIP3 H120672 6.896 1.363 0.235 -2.5592 -1.0492 1.0386 +21760TIP3 H220673 6.958 1.262 0.329 -1.4894 0.2283 1.7354 +21761TIP3 OH220674 5.332 10.188 0.410 0.1945 -0.1111 -0.2012 +21761TIP3 H120675 5.396 10.254 0.385 0.1956 -0.6245 -1.6612 +21761TIP3 H220676 5.247 10.233 0.404 0.3062 0.1683 0.3026 +21762TIP3 OH220677 1.925 7.796 21.048 -0.0855 0.6374 0.1265 +21762TIP3 H120678 2.018 7.776 21.048 -0.2127 -0.2738 2.9109 +21762TIP3 H220679 1.882 7.714 21.027 -0.3093 0.9518 -0.7001 +21763TIP3 OH220680 9.867 9.590 0.671 0.2249 0.5292 -0.1313 +21763TIP3 H120681 9.948 9.540 0.663 0.6352 1.4787 -2.7827 +21763TIP3 H220682 9.798 9.523 0.672 0.9506 -0.3233 2.7207 +21764TIP3 OH220683 1.456 3.542 19.149 0.1501 0.1326 -0.2200 +21764TIP3 H120684 1.514 3.468 19.164 0.2040 0.0107 -0.9841 +21764TIP3 H220685 1.490 3.583 19.069 0.2481 1.1043 0.3124 +21765TIP3 OH220686 6.414 1.186 23.002 -0.1054 0.1166 0.4312 +21765TIP3 H120687 6.458 1.112 23.043 -2.5499 -0.9098 1.3979 +21765TIP3 H220688 6.391 1.243 23.076 0.9852 1.4527 -0.2171 +21766TIP3 OH220689 6.395 9.452 2.720 -0.0213 0.4020 -0.1160 +21766TIP3 H120690 6.308 9.476 2.750 -0.0764 1.3227 -0.9903 +21766TIP3 H220691 6.387 9.442 2.625 0.5774 -0.6167 -0.0750 +21767TIP3 OH220692 3.853 5.518 21.446 -0.0216 -0.2350 0.5130 +21767TIP3 H120693 3.888 5.511 21.535 -0.6070 0.3797 0.8011 +21767TIP3 H220694 3.924 5.557 21.396 -0.3542 1.2565 1.1491 +21768TIP3 OH220695 2.742 6.905 1.404 -0.4365 0.5731 0.5162 +21768TIP3 H120696 2.765 6.960 1.329 -0.9454 0.6207 0.3931 +21768TIP3 H220697 2.710 6.966 1.470 -2.6932 0.3170 -0.2428 +21769TIP3 OH220698 8.207 3.973 21.002 0.5310 -0.7649 0.4787 +21769TIP3 H120699 8.217 4.012 21.089 -2.5328 -0.3922 0.7597 +21769TIP3 H220700 8.197 4.048 20.943 1.0071 -1.0430 0.0377 +21770TIP3 OH220701 8.232 1.632 20.339 0.1961 0.3483 -1.0490 +21770TIP3 H120702 8.310 1.576 20.346 0.1983 0.3951 -0.6627 +21770TIP3 H220703 8.158 1.572 20.346 0.1487 0.5941 1.9393 +21771TIP3 OH220704 3.675 2.557 22.993 -0.0728 -0.0289 -0.0788 +21771TIP3 H120705 3.648 2.598 23.075 1.3393 0.4696 0.1696 +21771TIP3 H220706 3.622 2.477 22.987 -0.4360 0.1020 1.1459 +21772TIP3 OH220707 8.792 4.808 0.998 0.2371 0.2514 -0.4525 +21772TIP3 H120708 8.756 4.866 1.065 -2.1542 0.8630 -2.1664 +21772TIP3 H220709 8.822 4.867 0.929 0.4576 -0.4540 -0.9689 +21773TIP3 OH220710 2.018 9.639 2.647 0.0113 -0.3553 -0.1279 +21773TIP3 H120711 2.018 9.593 2.731 2.5174 -2.9675 -1.3883 +21773TIP3 H220712 1.952 9.593 2.594 0.6925 -0.8363 -0.5735 +21774TIP3 OH220713 9.606 4.578 0.945 0.1116 -0.3167 -0.5331 +21774TIP3 H120714 9.528 4.577 1.000 0.3690 0.6058 -0.1453 +21774TIP3 H220715 9.675 4.544 1.001 0.5081 1.2103 -0.0561 +21775TIP3 OH220716 4.620 3.602 1.977 0.4456 0.2503 0.7038 +21775TIP3 H120717 4.598 3.530 2.036 -0.1895 0.5000 0.7821 +21775TIP3 H220718 4.604 3.681 2.028 0.5530 0.4592 0.4207 +21776TIP3 OH220719 6.822 4.779 14.841 0.4131 -0.0112 0.0066 +21776TIP3 H120720 6.786 4.853 14.792 0.0065 -0.7625 -0.8544 +21776TIP3 H220721 6.889 4.818 14.897 0.6293 0.9208 -0.8716 +21777TIP3 OH220722 5.704 7.715 3.255 0.1192 0.5011 0.5053 +21777TIP3 H120723 5.660 7.657 3.318 0.2992 -1.9717 -1.4785 +21777TIP3 H220724 5.795 7.718 3.285 0.2764 -0.9112 0.2612 +21778TIP3 OH220725 7.578 6.955 0.411 -0.0372 -0.5489 0.0988 +21778TIP3 H120726 7.487 6.985 0.415 -0.0866 -0.8272 2.5738 +21778TIP3 H220727 7.605 6.973 0.321 -2.1012 0.8131 -0.3273 +21779TIP3 OH220728 3.579 9.209 1.885 -0.7388 0.2409 -0.5117 +21779TIP3 H120729 3.508 9.261 1.848 -0.7720 -1.0192 -2.3626 +21779TIP3 H220730 3.534 9.136 1.929 -0.6340 0.5054 0.0390 +21780TIP3 OH220731 10.546 10.973 3.991 -0.2701 -0.5139 0.1550 +21780TIP3 H120732 10.581 10.901 4.043 -1.3849 -0.8433 0.4766 +21780TIP3 H220733 10.539 11.046 4.052 -0.6863 -0.6225 0.2412 +21781TIP3 OH220734 2.962 7.881 19.417 -0.1597 1.3577 -0.1903 +21781TIP3 H120735 3.022 7.814 19.386 -0.3162 1.8111 -1.5339 +21781TIP3 H220736 3.018 7.948 19.457 0.0252 0.6408 0.7833 +21782TIP3 OH220737 1.615 7.994 23.180 0.0813 0.4075 0.5033 +21782TIP3 H120738 1.702 7.954 23.182 -0.0504 0.0544 -0.4638 +21782TIP3 H220739 1.565 7.948 23.247 0.1339 -0.5981 -0.1316 +21783TIP3 OH220740 9.595 5.810 3.290 0.1267 -0.1152 -0.7931 +21783TIP3 H120741 9.568 5.719 3.279 -0.7028 -0.1063 0.7916 +21783TIP3 H220742 9.690 5.807 3.288 0.0977 -0.8790 -1.6695 +21784TIP3 OH220743 1.990 7.441 20.114 -0.1365 0.1322 0.5046 +21784TIP3 H120744 1.929 7.373 20.086 -1.2213 0.7493 1.3265 +21784TIP3 H220745 1.945 7.488 20.184 1.0486 0.9790 0.7411 +21785TIP3 OH220746 11.521 7.881 14.702 0.1902 -0.1569 -0.3700 +21785TIP3 H120747 11.552 7.799 14.664 0.0594 0.6546 -2.3577 +21785TIP3 H220748 11.452 7.854 14.763 0.5929 -1.5575 -0.4931 +21786TIP3 OH220749 0.556 9.173 3.420 0.8297 -0.4576 -0.4531 +21786TIP3 H120750 0.594 9.101 3.371 1.7852 -0.1691 -0.1558 +21786TIP3 H220751 0.538 9.241 3.355 1.7860 -0.2045 -0.4694 +21787TIP3 OH220752 5.462 2.279 19.106 -0.7502 -0.5006 0.2877 +21787TIP3 H120753 5.537 2.304 19.159 -0.8915 0.3047 0.1126 +21787TIP3 H220754 5.498 2.214 19.045 -0.3381 -0.5831 0.6097 +21788TIP3 OH220755 10.588 5.041 20.489 0.3484 -0.0606 0.0995 +21788TIP3 H120756 10.606 4.983 20.415 -0.2490 -0.4214 0.2322 +21788TIP3 H220757 10.493 5.045 20.493 0.3827 0.3337 0.5608 +21789TIP3 OH220758 11.097 3.479 8.543 0.8111 0.2904 0.1790 +21789TIP3 H120759 11.065 3.529 8.618 0.6385 1.0782 -0.4047 +21789TIP3 H220760 11.111 3.545 8.475 1.2688 -0.3735 -0.3791 +21790TIP3 OH220761 8.316 1.774 0.792 0.3695 0.3827 -0.2237 +21790TIP3 H120762 8.389 1.712 0.796 -0.4487 -0.5892 -0.0193 +21790TIP3 H220763 8.301 1.799 0.883 -0.5217 -0.5947 -0.0868 +21791TIP3 OH220764 6.738 2.294 8.794 0.0641 0.0347 0.3771 +21791TIP3 H120765 6.762 2.239 8.719 1.6651 0.6070 0.4155 +21791TIP3 H220766 6.812 2.355 8.803 -0.7632 0.9114 1.5368 +21792TIP3 OH220767 5.064 11.406 22.432 -0.2059 0.7658 -0.0249 +21792TIP3 H120768 4.996 11.445 22.487 -0.8288 -1.8456 1.2442 +21792TIP3 H220769 5.144 11.414 22.484 -0.2712 0.6453 0.0965 +21793TIP3 OH220770 9.434 10.760 23.399 -0.5571 0.1163 -0.0148 +21793TIP3 H120771 9.387 10.840 23.374 -0.9550 -0.3906 -0.8860 +21793TIP3 H220772 9.377 10.718 23.463 -0.0490 0.8400 0.9520 +21794TIP3 OH220773 11.135 9.000 1.823 -0.0502 -0.5475 0.2970 +21794TIP3 H120774 11.133 8.954 1.907 -0.6744 0.7839 1.0417 +21794TIP3 H220775 11.076 9.074 1.835 2.3304 1.5592 -0.1651 +21795TIP3 OH220776 0.034 9.599 20.128 -0.0763 0.1026 0.5202 +21795TIP3 H120777 0.124 9.571 20.110 -0.5739 -1.0901 -0.1888 +21795TIP3 H220778 0.042 9.657 20.204 1.5110 1.5319 -0.6748 +21796TIP3 OH220779 0.176 8.670 20.892 -0.1695 0.5676 0.6291 +21796TIP3 H120780 0.264 8.705 20.881 0.0948 -0.0115 0.9176 +21796TIP3 H220781 0.155 8.687 20.984 0.4530 -1.1648 1.1100 +21797TIP3 OH220782 9.944 3.425 22.001 0.8434 0.1684 -0.0150 +21797TIP3 H120783 9.924 3.518 22.002 -0.3563 -0.0692 1.3168 +21797TIP3 H220784 9.867 3.384 21.961 1.4751 -0.2335 -0.8367 +21798TIP3 OH220785 4.642 0.820 8.383 -0.2748 -0.0850 0.3977 +21798TIP3 H120786 4.670 0.764 8.310 0.2157 1.9340 -1.0764 +21798TIP3 H220787 4.711 0.811 8.448 0.6379 0.0420 -0.5209 +21799TIP3 OH220788 5.376 0.515 23.336 0.2902 0.0745 -0.2100 +21799TIP3 H120789 5.321 0.438 23.350 -0.2994 0.3812 -0.7451 +21799TIP3 H220790 5.446 0.485 23.278 0.3352 -0.1746 -0.0230 +21800TIP3 OH220791 10.222 8.681 3.092 0.0066 0.0232 0.3975 +21800TIP3 H120792 10.274 8.715 3.019 0.7981 0.7299 1.2632 +21800TIP3 H220793 10.267 8.712 3.170 -1.1720 -0.1853 1.1924 +21801TIP3 OH220794 1.651 3.991 22.885 0.3371 -0.5342 -0.5740 +21801TIP3 H120795 1.648 3.904 22.846 -0.8456 -1.4761 1.4985 +21801TIP3 H220796 1.691 3.978 22.971 0.3995 1.0213 -0.3413 +21802TIP3 OH220797 9.034 4.884 21.355 0.7510 0.8316 -0.1965 +21802TIP3 H120798 8.987 4.801 21.359 0.3419 0.9904 -1.3650 +21802TIP3 H220799 8.966 4.949 21.337 1.2826 1.1936 -0.9457 +21803TIP3 OH220800 5.229 5.275 20.770 0.0027 0.2354 -0.0681 +21803TIP3 H120801 5.317 5.310 20.752 -0.0400 -0.7948 -2.5972 +21803TIP3 H220802 5.196 5.247 20.685 -1.9941 -1.2768 1.1127 +21804TIP3 OH220803 4.219 9.759 20.992 -0.2982 -0.5622 -0.3645 +21804TIP3 H120804 4.271 9.690 20.950 0.3218 0.0760 -0.6761 +21804TIP3 H220805 4.256 9.841 20.957 0.1975 -0.0152 1.3698 +21805TIP3 OH220806 8.462 10.911 13.518 0.2889 0.2498 0.2852 +21805TIP3 H120807 8.515 10.851 13.466 -0.1023 -1.7513 2.0449 +21805TIP3 H220808 8.520 10.941 13.588 -0.7318 -1.9428 2.2147 +21806TIP3 OH220809 11.606 11.342 12.459 -0.1921 0.2908 -0.0905 +21806TIP3 H120810 11.520 11.309 12.484 0.0493 -2.1405 -2.1001 +21806TIP3 H220811 11.640 11.384 12.538 -2.9209 0.7450 0.9307 +21807TIP3 OH220812 6.095 5.875 21.649 -0.6465 -0.4703 -0.2220 +21807TIP3 H120813 6.023 5.875 21.586 -1.7007 -0.2945 0.9413 +21807TIP3 H220814 6.052 5.874 21.735 0.7441 -0.5923 0.5031 +21808TIP3 OH220815 10.242 4.867 0.908 0.0185 0.1364 -0.4110 +21808TIP3 H120816 10.265 4.910 0.990 -2.5436 -1.3645 1.2404 +21808TIP3 H220817 10.209 4.938 0.852 0.8422 1.0385 0.2152 +21809TIP3 OH220818 2.115 7.414 4.578 0.7095 -0.3048 0.0925 +21809TIP3 H120819 2.095 7.322 4.595 -1.1704 0.2509 1.2563 +21809TIP3 H220820 2.093 7.426 4.486 -1.0260 -0.6090 0.4248 +21810TIP3 OH220821 0.038 8.962 20.911 0.0320 0.0090 -0.2027 +21810TIP3 H120822 -0.016 8.926 20.841 -0.8360 -0.5082 0.7169 +21810TIP3 H220823 0.128 8.948 20.881 -0.3263 -0.3199 -1.1505 +21811TIP3 OH220824 4.895 4.437 23.373 0.2457 0.0326 0.6292 +21811TIP3 H120825 4.834 4.387 23.319 -0.1091 -1.1996 2.0971 +21811TIP3 H220826 4.904 4.385 23.453 3.5356 -0.0262 0.3521 +21812TIP3 OH220827 6.272 6.530 3.976 -0.6871 -0.2001 0.0367 +21812TIP3 H120828 6.358 6.555 4.008 -0.9032 0.1601 0.3520 +21812TIP3 H220829 6.288 6.489 3.891 -0.3959 2.1490 -1.1176 +21813TIP3 OH220830 7.780 8.000 13.019 -0.1223 -0.0766 -0.2297 +21813TIP3 H120831 7.778 8.031 12.928 -1.1556 -1.8012 -0.8342 +21813TIP3 H220832 7.688 7.991 13.043 0.1241 0.8953 1.2236 +21814TIP3 OH220833 1.343 9.387 19.555 0.1545 0.2889 -0.1811 +21814TIP3 H120834 1.369 9.297 19.575 -1.0027 -0.0632 -0.2224 +21814TIP3 H220835 1.425 9.437 19.562 0.4932 -0.4319 1.6994 +21815TIP3 OH220836 8.951 9.845 14.141 0.5493 0.0349 0.2588 +21815TIP3 H120837 8.964 9.763 14.094 -0.4591 0.4882 -0.8675 +21815TIP3 H220838 8.858 9.843 14.166 0.7010 0.5059 0.8940 +21816TIP3 OH220839 9.474 9.102 22.433 0.7393 0.3469 0.5137 +21816TIP3 H120840 9.475 9.006 22.429 -0.0096 0.3731 -1.3404 +21816TIP3 H220841 9.381 9.125 22.438 0.8658 0.9938 0.0327 +21817TIP3 OH220842 10.894 5.840 19.585 0.4448 -0.3469 0.4631 +21817TIP3 H120843 10.886 5.930 19.556 0.3364 0.0645 1.7136 +21817TIP3 H220844 10.808 5.801 19.570 1.2684 -1.1645 -2.8843 +21818TIP3 OH220845 5.540 10.968 23.149 0.0129 -0.2955 -0.0079 +21818TIP3 H120846 5.567 11.044 23.201 -0.0995 -0.6082 0.5242 +21818TIP3 H220847 5.618 10.912 23.147 0.3044 0.1173 -0.9521 +21819TIP3 OH220848 11.287 7.483 23.101 -0.1102 -0.5382 -0.5994 +21819TIP3 H120849 11.299 7.554 23.038 0.3357 1.7728 1.8883 +21819TIP3 H220850 11.193 7.484 23.120 -0.0607 -0.4186 -0.3608 +21820TIP3 OH220851 10.124 2.951 20.038 -1.4645 -0.2882 0.0035 +21820TIP3 H120852 10.134 2.862 20.005 -0.7440 -0.3219 0.3139 +21820TIP3 H220853 10.177 3.005 19.979 1.3462 -0.5676 2.1048 +21821TIP3 OH220854 11.419 4.280 8.441 0.6477 0.0018 0.3953 +21821TIP3 H120855 11.352 4.269 8.508 1.0423 2.6473 1.3592 +21821TIP3 H220856 11.385 4.352 8.386 1.5666 -0.3277 -0.6416 +21822TIP3 OH220857 2.333 7.271 4.331 0.3418 -0.0121 -0.2200 +21822TIP3 H120858 2.334 7.366 4.325 -2.3158 0.3161 2.3964 +21822TIP3 H220859 2.262 7.244 4.272 0.4905 -0.2946 -0.2736 +21823TIP3 OH220860 11.080 7.639 20.447 -0.3516 0.2933 0.2923 +21823TIP3 H120861 11.045 7.672 20.365 0.0038 -0.6555 -0.2617 +21823TIP3 H220862 11.080 7.714 20.506 1.7559 1.6888 -1.3234 +21824TIP3 OH220863 10.820 3.501 21.255 -0.2363 0.7464 -0.1245 +21824TIP3 H120864 10.863 3.586 21.249 -1.7005 1.4251 -1.8549 +21824TIP3 H220865 10.777 3.501 21.341 -0.8692 2.0757 -0.4274 +21825TIP3 OH220866 7.503 11.010 22.180 -0.1373 -0.3752 -0.1775 +21825TIP3 H120867 7.509 11.102 22.205 0.8824 -0.1978 -1.0175 +21825TIP3 H220868 7.440 11.009 22.108 -1.4867 -0.6018 0.9608 +21826TIP3 OH220869 3.832 7.104 20.449 -0.0266 -0.0034 -0.2068 +21826TIP3 H120870 3.755 7.106 20.506 -0.2580 1.4321 -0.5451 +21826TIP3 H220871 3.847 7.195 20.425 2.5340 -0.0465 0.8227 +21827TIP3 OH220872 4.970 10.795 21.560 0.2062 -0.1691 -0.3794 +21827TIP3 H120873 4.983 10.884 21.528 1.1990 -0.4297 -0.7277 +21827TIP3 H220874 4.877 10.778 21.544 -0.1180 0.9903 0.2078 +21828TIP3 OH220875 4.500 5.746 20.967 0.5304 -0.1820 0.2923 +21828TIP3 H120876 4.482 5.820 20.910 -1.2994 1.8501 3.2631 +21828TIP3 H220877 4.436 5.680 20.942 -0.1408 0.6056 -0.1045 +21829TIP3 OH220878 8.590 1.677 12.597 0.2636 0.0841 -0.4079 +21829TIP3 H120879 8.661 1.686 12.533 1.2568 -2.2319 0.2762 +21829TIP3 H220880 8.569 1.584 12.596 -2.6046 0.6356 -0.3320 +21830TIP3 OH220881 8.199 1.641 2.877 -0.2521 -0.2199 0.1205 +21830TIP3 H120882 8.116 1.597 2.896 0.2465 -1.0677 0.4224 +21830TIP3 H220883 8.252 1.628 2.956 0.6604 -0.9121 -0.5732 +21831TIP3 OH220884 1.476 3.292 20.911 0.4112 0.9244 -0.9547 +21831TIP3 H120885 1.487 3.282 20.817 -0.2818 -0.7764 -0.8951 +21831TIP3 H220886 1.561 3.268 20.948 0.4489 0.8024 -1.1202 +21832TIP3 OH220887 6.357 4.595 0.757 0.7683 0.3673 -1.1778 +21832TIP3 H120888 6.288 4.548 0.709 -1.1652 1.6680 0.1932 +21832TIP3 H220889 6.413 4.631 0.688 -0.6826 0.4065 -2.3986 +21833TIP3 OH220890 7.530 2.854 8.784 0.0275 0.3728 -0.6205 +21833TIP3 H120891 7.611 2.803 8.796 -0.4822 -0.1969 0.5318 +21833TIP3 H220892 7.521 2.904 8.865 -1.7187 -0.9585 0.0695 +21834TIP3 OH220893 10.655 8.218 0.324 -0.1917 -0.7184 0.2084 +21834TIP3 H120894 10.737 8.172 0.305 1.1387 2.3174 -2.6368 +21834TIP3 H220895 10.595 8.188 0.256 1.0113 2.0222 -2.3648 +21835TIP3 OH220896 3.771 11.354 1.516 -0.1798 -0.7700 0.1260 +21835TIP3 H120897 3.859 11.322 1.536 -0.6290 -2.0926 0.0449 +21835TIP3 H220898 3.762 11.342 1.421 -0.2498 -0.1019 0.0419 +21836TIP3 OH220899 8.081 6.259 19.440 -0.1150 0.2426 0.0283 +21836TIP3 H120900 8.147 6.212 19.491 -1.4258 -2.1508 -0.3801 +21836TIP3 H220901 8.051 6.329 19.499 -0.5123 -1.5126 2.0062 +21837TIP3 OH220902 11.372 9.152 9.650 0.3263 -0.1488 0.3683 +21837TIP3 H120903 11.340 9.062 9.637 -0.8987 0.3522 -0.2245 +21837TIP3 H220904 11.455 9.155 9.603 -0.7371 -0.3326 -1.5912 +21838TIP3 OH220905 7.406 10.092 3.810 0.2348 -0.2774 -0.6272 +21838TIP3 H120906 7.432 10.107 3.900 0.7933 -0.4250 -0.7597 +21838TIP3 H220907 7.332 10.033 3.815 0.4839 -0.5583 -0.2819 +21839TIP3 OH220908 4.423 6.486 20.744 0.2055 0.1821 0.3703 +21839TIP3 H120909 4.433 6.439 20.826 0.8355 1.2606 0.9324 +21839TIP3 H220910 4.368 6.429 20.690 2.3962 -2.0162 0.3270 +21840TIP3 OH220911 1.703 10.754 2.032 -0.5967 0.0457 0.1353 +21840TIP3 H120912 1.744 10.834 2.066 1.6615 -0.6678 -0.7165 +21840TIP3 H220913 1.611 10.762 2.056 -0.3052 2.5735 0.6603 +21841TIP3 OH220914 6.817 10.583 22.826 0.3890 -0.1491 -0.1641 +21841TIP3 H120915 6.861 10.612 22.746 0.1867 3.3517 0.8535 +21841TIP3 H220916 6.724 10.597 22.808 0.1411 -1.5464 -0.0785 +21842TIP3 OH220917 3.489 7.879 9.006 0.2901 -0.3345 -0.0360 +21842TIP3 H120918 3.421 7.823 9.044 -1.1684 0.7811 -0.9178 +21842TIP3 H220919 3.534 7.821 8.943 -2.0345 -0.2800 -1.8954 +21843TIP3 OH220920 1.746 -0.006 2.393 -0.3564 -0.0956 0.3947 +21843TIP3 H120921 1.835 0.026 2.405 -0.1543 -0.7063 0.5744 +21843TIP3 H220922 1.724 0.017 2.302 0.0679 -0.1465 0.2799 +21844TIP3 OH220923 7.856 1.849 1.293 0.5602 -0.0989 -0.5943 +21844TIP3 H120924 7.782 1.800 1.254 -0.3706 0.8645 -0.0767 +21844TIP3 H220925 7.845 1.938 1.261 -1.1110 1.1202 2.9481 +21845TIP3 OH220926 8.149 9.750 4.095 -0.4303 -0.0101 -0.0316 +21845TIP3 H120927 8.186 9.783 4.177 -0.0500 -1.2370 0.3195 +21845TIP3 H220928 8.055 9.761 4.104 -0.4534 -0.9239 0.9446 +21846TIP3 OH220929 10.777 5.872 1.623 0.3331 0.1427 0.1567 +21846TIP3 H120930 10.710 5.853 1.557 -0.4734 -0.1773 1.0607 +21846TIP3 H220931 10.834 5.937 1.581 0.3468 -0.6912 -1.1828 +21847TIP3 OH220932 7.277 10.223 15.374 0.6949 -0.3605 0.6927 +21847TIP3 H120933 7.269 10.316 15.349 1.3488 -0.7496 -1.1624 +21847TIP3 H220934 7.369 10.214 15.400 -0.1828 0.2451 4.4991 +21848TIP3 OH220935 3.715 6.205 0.681 -0.3101 -0.0789 0.1499 +21848TIP3 H120936 3.680 6.241 0.762 -4.6416 -0.4331 -1.3309 +21848TIP3 H220937 3.694 6.270 0.614 1.7333 -0.5123 -1.0059 +21849TIP3 OH220938 6.307 9.306 14.282 -0.6349 -0.4272 0.4641 +21849TIP3 H120939 6.331 9.377 14.343 -1.1171 -0.1819 0.3735 +21849TIP3 H220940 6.260 9.350 14.211 -1.4734 -0.9066 0.7064 +21850TIP3 OH220941 8.968 9.432 2.426 -0.1974 -0.5618 0.6815 +21850TIP3 H120942 9.033 9.489 2.384 -0.0789 0.5616 2.3020 +21850TIP3 H220943 8.924 9.388 2.353 2.1644 -1.1413 -0.5003 +21851TIP3 OH220944 10.544 8.066 3.948 -0.2328 0.3860 0.2171 +21851TIP3 H120945 10.520 8.156 3.926 0.4376 0.7418 0.9042 +21851TIP3 H220946 10.639 8.065 3.944 -0.2586 -0.8906 -2.0066 +21852TIP3 OH220947 2.601 5.346 2.546 -0.2458 -0.3858 0.1500 +21852TIP3 H120948 2.632 5.274 2.601 0.3418 -0.2605 -0.0092 +21852TIP3 H220949 2.675 5.365 2.488 -0.5142 0.1223 -0.0287 +21853TIP3 OH220950 8.112 6.245 15.694 -0.1868 -0.0628 0.5139 +21853TIP3 H120951 8.023 6.236 15.662 0.5705 -2.7279 -1.1624 +21853TIP3 H220952 8.106 6.225 15.787 -1.2906 -0.6788 0.3310 +21854TIP3 OH220953 11.193 10.918 8.630 -0.3117 0.2584 -0.1844 +21854TIP3 H120954 11.180 10.943 8.539 -0.9546 0.5450 -0.0182 +21854TIP3 H220955 11.124 10.855 8.648 -0.4428 0.5107 0.2185 +21855TIP3 OH220956 6.212 5.792 22.443 0.2691 0.1502 -0.0170 +21855TIP3 H120957 6.191 5.778 22.535 -2.3012 -0.2619 -0.5876 +21855TIP3 H220958 6.305 5.774 22.436 0.7889 1.3421 2.7040 +21856TIP3 OH220959 6.455 5.577 22.325 0.1960 -0.5407 -0.0312 +21856TIP3 H120960 6.443 5.527 22.406 -1.0001 -1.3444 -0.6633 +21856TIP3 H220961 6.468 5.667 22.354 1.6352 -1.0816 1.1105 +21857TIP3 OH220962 8.080 11.081 9.953 -0.0169 0.1650 -0.5751 +21857TIP3 H120963 8.155 11.086 10.013 -0.1518 0.1792 -0.4066 +21857TIP3 H220964 8.107 11.132 9.877 0.0568 0.3615 -0.4192 +21858TIP3 OH220965 2.764 1.669 21.504 0.0184 0.2214 -0.1516 +21858TIP3 H120966 2.688 1.725 21.495 -0.9087 -1.0175 -0.3222 +21858TIP3 H220967 2.839 1.726 21.487 -0.9627 1.0139 -2.1292 +21859TIP3 OH220968 11.198 6.571 20.818 0.1585 -0.3153 -0.4330 +21859TIP3 H120969 11.165 6.658 20.796 -0.9801 -0.8618 -0.9781 +21859TIP3 H220970 11.290 6.573 20.792 1.3938 2.0300 3.2505 +21860TIP3 OH220971 4.600 6.086 22.216 -0.4282 -0.3620 0.6935 +21860TIP3 H120972 4.619 6.146 22.288 0.7074 0.2187 -0.0680 +21860TIP3 H220973 4.623 6.000 22.249 0.9117 0.0018 0.7516 +21861TIP3 OH220974 8.316 2.308 3.448 0.1178 -0.0598 0.5340 +21861TIP3 H120975 8.328 2.365 3.372 -0.3885 -0.5252 0.0888 +21861TIP3 H220976 8.294 2.223 3.410 0.8058 -0.5416 1.1868 +21862TIP3 OH220977 3.659 3.244 11.005 -0.2123 0.0487 0.3822 +21862TIP3 H120978 3.742 3.263 11.048 1.5423 -2.2492 -1.6947 +21862TIP3 H220979 3.673 3.268 10.913 -1.8317 -0.4682 -0.0481 +21863TIP3 OH220980 11.105 7.282 3.310 0.5392 0.7629 0.0607 +21863TIP3 H120981 11.059 7.282 3.394 -0.2989 0.1197 -0.3807 +21863TIP3 H220982 11.065 7.354 3.261 1.0912 1.1969 0.2394 +21864TIP3 OH220983 9.943 6.008 1.530 0.0107 -0.1065 -0.3688 +21864TIP3 H120984 9.919 5.927 1.485 1.1306 0.7324 -2.5941 +21864TIP3 H220985 10.038 6.004 1.538 -0.1119 -0.1500 1.9246 +21865TIP3 OH220986 2.987 1.704 13.219 -0.2895 -0.3361 0.0532 +21865TIP3 H120987 2.893 1.721 13.210 -0.2757 0.8975 1.7928 +21865TIP3 H220988 3.015 1.761 13.291 1.5990 -1.4254 0.2366 +21866TIP3 OH220989 0.832 8.631 10.823 -0.3472 0.2525 0.6295 +21866TIP3 H120990 0.861 8.540 10.815 -0.9983 0.1289 -0.5804 +21866TIP3 H220991 0.736 8.626 10.819 -0.4211 0.9228 1.3367 +21867TIP3 OH220992 11.178 4.634 19.527 0.0498 0.7410 0.2299 +21867TIP3 H120993 11.235 4.685 19.584 -0.4674 -0.8881 2.2971 +21867TIP3 H220994 11.154 4.557 19.578 -1.9921 0.1224 -1.4909 +21868TIP3 OH220995 1.701 7.011 2.036 -0.2687 0.5830 -0.4337 +21868TIP3 H120996 1.788 6.996 2.074 1.0400 1.3952 -2.8989 +21868TIP3 H220997 1.692 6.943 1.969 -1.5618 0.5085 -0.2144 +21869TIP3 OH220998 9.447 6.426 20.446 0.2330 -0.2132 -0.7557 +21869TIP3 H120999 9.480 6.510 20.416 -2.6726 1.6113 0.6537 +21869TIP3 H221000 9.363 6.416 20.401 -0.0762 -1.7207 0.0841 +21870TIP3 OH221001 0.647 7.537 22.152 0.3208 -0.4972 -0.2435 +21870TIP3 H121002 0.605 7.455 22.177 2.0043 -1.5111 -0.5702 +21870TIP3 H221003 0.649 7.588 22.233 0.4475 -1.3357 0.2958 +21871TIP3 OH221004 9.279 8.328 21.984 0.0731 0.1452 0.0008 +21871TIP3 H121005 9.325 8.378 21.916 0.1160 0.8382 0.5337 +21871TIP3 H221006 9.256 8.245 21.941 0.5257 0.3805 -0.7120 +21872TIP3 OH221007 6.121 5.426 11.395 -0.4928 -0.1287 0.1622 +21872TIP3 H121008 6.147 5.518 11.399 0.6653 -0.4794 1.6142 +21872TIP3 H221009 6.028 5.427 11.416 -0.7921 0.7969 -1.0624 +21873TIP3 OH221010 8.842 5.424 0.251 0.0959 0.7547 0.1875 +21873TIP3 H121011 8.812 5.335 0.268 1.0542 -0.3094 -3.0122 +21873TIP3 H221012 8.938 5.418 0.249 0.1668 1.7589 -0.4593 +21874TIP3 OH221013 2.896 2.251 15.143 0.1851 -0.2334 -0.1752 +21874TIP3 H121014 2.902 2.201 15.224 0.7482 0.5095 0.2443 +21874TIP3 H221015 2.833 2.320 15.161 1.5200 0.9268 0.1765 +21875TIP3 OH221016 7.117 2.002 21.553 -0.3260 -0.4871 -0.1744 +21875TIP3 H121017 7.025 2.021 21.537 -0.2408 1.7684 1.5100 +21875TIP3 H221018 7.120 1.975 21.645 0.7328 -0.1208 -0.0910 +21876TIP3 OH221019 9.344 2.123 14.725 -0.1721 0.1292 -0.7019 +21876TIP3 H121020 9.340 2.032 14.694 -0.5093 -0.6125 1.3456 +21876TIP3 H221021 9.413 2.163 14.673 2.0802 -2.1569 0.3030 +21877TIP3 OH221022 4.279 11.493 21.892 0.1666 0.6703 0.6761 +21877TIP3 H121023 4.266 11.398 21.896 0.9373 0.3941 -1.7201 +21877TIP3 H221024 4.321 11.515 21.975 3.1665 -1.6983 -0.0546 +21878TIP3 OH221025 6.573 8.552 0.151 0.1259 0.2214 -0.0469 +21878TIP3 H121026 6.531 8.631 0.187 1.9696 0.8658 0.8433 +21878TIP3 H221027 6.628 8.585 0.080 0.1107 -0.4393 -0.3723 +21879TIP3 OH221028 11.574 0.463 4.370 0.0164 -0.1529 -0.1933 +21879TIP3 H121029 11.539 0.421 4.291 0.7934 0.1202 -0.6921 +21879TIP3 H221030 11.577 0.556 4.350 -1.5841 0.1807 0.8718 +21880TIP3 OH221031 9.259 5.684 11.569 -0.5208 0.6811 -0.1818 +21880TIP3 H121032 9.217 5.706 11.486 -0.9092 0.5930 -0.0070 +21880TIP3 H221033 9.187 5.665 11.629 -0.2061 -1.1299 -0.3323 +21881TIP3 OH221034 3.991 8.793 19.394 0.0700 0.2137 -0.1219 +21881TIP3 H121035 3.991 8.885 19.368 1.8303 0.5270 0.8266 +21881TIP3 H221036 3.948 8.792 19.479 -0.3254 0.0868 -0.3208 +21882TIP3 OH221037 8.186 5.780 11.900 0.5659 -0.3349 1.0819 +21882TIP3 H121038 8.276 5.770 11.931 0.7072 -1.8642 0.2827 +21882TIP3 H221039 8.134 5.727 11.961 0.1484 0.7514 1.6969 +21883TIP3 OH221040 0.019 3.949 21.466 0.3589 -0.3890 -0.2590 +21883TIP3 H121041 0.040 3.919 21.378 0.6227 1.1920 -0.7509 +21883TIP3 H221042 -0.041 4.022 21.454 1.8594 1.0896 0.7521 +21884TIP3 OH221043 0.488 5.695 11.416 0.1444 0.2925 0.0166 +21884TIP3 H121044 0.410 5.649 11.385 0.8124 -0.3895 -0.6975 +21884TIP3 H221045 0.480 5.692 11.512 -0.6892 0.2103 -0.0475 +21885TIP3 OH221046 5.310 9.074 2.904 0.1880 -0.4246 -0.1916 +21885TIP3 H121047 5.310 9.157 2.857 -0.3084 -0.9057 -1.0724 +21885TIP3 H221048 5.346 9.011 2.842 -2.2890 -1.4568 -0.7119 +21886TIP3 OH221049 0.619 10.197 21.753 -0.1368 0.6514 0.3039 +21886TIP3 H121050 0.639 10.139 21.827 -0.5602 0.6797 0.4438 +21886TIP3 H221051 0.543 10.247 21.782 1.1228 2.3958 0.8001 +21887TIP3 OH221052 10.665 2.385 22.019 0.2283 -0.6379 -0.3127 +21887TIP3 H121053 10.748 2.349 21.987 0.8113 -0.1516 0.5939 +21887TIP3 H221054 10.690 2.440 22.093 -0.6022 1.7201 -1.6845 +21888TIP3 OH221055 7.347 2.528 21.190 0.3201 0.1036 -0.0057 +21888TIP3 H121056 7.358 2.546 21.284 -0.0772 -0.4406 0.1543 +21888TIP3 H221057 7.344 2.432 21.185 1.8294 0.0690 -0.7595 +21889TIP3 OH221058 10.755 0.303 2.138 0.7986 0.3263 -0.2012 +21889TIP3 H121059 10.835 0.289 2.086 0.9721 -0.3519 0.2338 +21889TIP3 H221060 10.769 0.388 2.181 -0.0970 1.7740 -2.5932 +21890TIP3 OH221061 2.540 7.793 20.247 -0.3567 -0.0216 0.4870 +21890TIP3 H121062 2.554 7.885 20.270 -0.9715 0.3964 -0.6981 +21890TIP3 H221063 2.477 7.796 20.175 2.6390 -1.0875 -2.4431 +21891TIP3 OH221064 0.611 2.300 2.129 -0.6331 -0.2985 -0.5955 +21891TIP3 H121065 0.631 2.227 2.070 -1.3611 -0.0228 -1.2001 +21891TIP3 H221066 0.585 2.371 2.071 -2.1598 -0.2637 0.0806 +21892TIP3 OH221067 2.105 1.368 2.341 -0.1080 0.7245 -0.8858 +21892TIP3 H121068 2.122 1.328 2.256 -0.8504 0.4183 -0.8966 +21892TIP3 H221069 2.188 1.362 2.388 -0.1466 -0.6304 -0.9697 +21893TIP3 OH221070 0.161 5.517 20.169 -0.3429 -0.4606 -0.0268 +21893TIP3 H121071 0.090 5.573 20.140 -0.4811 -0.1990 0.8141 +21893TIP3 H221072 0.224 5.576 20.210 -0.6944 -0.9514 1.2718 +21894TIP3 OH221073 0.088 9.452 19.293 0.0271 0.1644 0.1164 +21894TIP3 H121074 -0.003 9.425 19.310 -0.2202 -0.0849 -1.4387 +21894TIP3 H221075 0.080 9.542 19.260 0.0827 -0.5555 -2.0580 +21895TIP3 OH221076 2.889 11.100 1.678 -0.2726 0.8585 -0.5169 +21895TIP3 H121077 2.901 11.165 1.747 0.6609 0.4245 -0.2552 +21895TIP3 H221078 2.816 11.046 1.708 0.0934 0.7073 0.1068 +21896TIP3 OH221079 10.882 8.342 2.395 0.7194 0.4022 0.1936 +21896TIP3 H121080 10.938 8.398 2.449 1.3910 -2.3047 2.5302 +21896TIP3 H221081 10.803 8.329 2.447 0.3800 -0.4411 -0.5072 +21897TIP3 OH221082 5.912 5.866 2.740 -0.8186 0.6835 0.0084 +21897TIP3 H121083 5.855 5.847 2.665 0.5694 0.4735 -1.0344 +21897TIP3 H221084 5.996 5.889 2.701 -0.0830 0.6583 1.5116 +21898TIP3 OH221085 3.927 9.094 14.490 0.1858 0.1667 -0.1502 +21898TIP3 H121086 3.854 9.139 14.533 -0.0769 -2.0280 1.9054 +21898TIP3 H221087 3.891 9.065 14.406 -1.5225 -1.2028 0.9855 +21899TIP3 OH221088 2.771 10.582 16.480 0.2256 -0.3372 0.0941 +21899TIP3 H121089 2.690 10.591 16.530 0.4298 0.9781 0.2392 +21899TIP3 H221090 2.744 10.540 16.398 -0.2184 -1.9007 1.0052 +21900TIP3 OH221091 3.560 10.165 20.933 -0.8414 -0.1112 0.2482 +21900TIP3 H121092 3.545 10.077 20.967 0.3869 -1.0434 -1.4499 +21900TIP3 H221093 3.481 10.186 20.884 -1.3216 -0.0577 1.0264 +21901TIP3 OH221094 4.029 5.582 19.309 0.0779 -0.1767 -0.9269 +21901TIP3 H121095 4.033 5.486 19.307 -1.0563 -0.2504 -0.0725 +21901TIP3 H221096 3.983 5.606 19.229 -0.8893 -0.4287 -0.4522 +21902TIP3 OH221097 10.574 6.119 2.136 -0.1032 -0.3696 -0.0212 +21902TIP3 H121098 10.519 6.090 2.209 3.8926 -4.1301 1.9402 +21902TIP3 H221099 10.623 6.193 2.171 0.2090 -0.7518 0.3679 +21903TIP3 OH221100 8.513 4.834 22.930 -0.0847 0.2914 -0.0746 +21903TIP3 H121101 8.533 4.773 23.001 1.5160 -0.9345 -1.5256 +21903TIP3 H221102 8.418 4.827 22.919 -0.1629 -0.5650 0.9820 +21904TIP3 OH221103 2.151 1.783 23.475 0.2969 0.1508 -0.0888 +21904TIP3 H121104 2.202 1.811 23.399 -0.4216 -0.4863 -0.8163 +21904TIP3 H221105 2.210 1.797 23.550 1.0591 0.6549 -0.7704 +21905TIP3 OH221106 9.467 0.171 10.498 -0.0251 -0.2852 -0.3879 +21905TIP3 H121107 9.409 0.138 10.567 -0.2395 -0.8920 -0.8395 +21905TIP3 H221108 9.443 0.263 10.488 -1.5141 -0.7031 -1.1120 +21906TIP3 OH221109 4.859 9.473 23.197 -0.2541 0.1941 0.4181 +21906TIP3 H121110 4.805 9.525 23.256 0.6081 -0.2827 1.6779 +21906TIP3 H221111 4.949 9.499 23.218 0.0429 1.2759 -1.9088 +21907TIP3 OH221112 10.716 2.059 23.427 -0.2599 -0.0790 0.2581 +21907TIP3 H121113 10.763 2.060 23.343 -1.2868 0.6477 -0.3281 +21907TIP3 H221114 10.757 2.129 23.478 -1.3953 1.3104 -0.6675 +21908TIP3 OH221115 3.990 8.160 20.443 0.1110 1.0699 -0.0642 +21908TIP3 H121116 4.047 8.211 20.500 1.8965 -0.6653 -0.1988 +21908TIP3 H221117 4.047 8.093 20.406 -1.4557 0.8806 -2.3021 +21909TIP3 OH221118 2.494 1.038 8.571 -0.4447 -0.1527 0.8384 +21909TIP3 H121119 2.436 0.964 8.591 1.7108 -1.6866 1.7626 +21909TIP3 H221120 2.479 1.055 8.478 -1.9998 -0.8033 0.9290 +21910TIP3 OH221121 5.164 8.597 15.348 -0.4537 0.0606 0.1547 +21910TIP3 H121122 5.117 8.572 15.269 -0.5366 -2.6294 0.9389 +21910TIP3 H221123 5.132 8.536 15.415 1.1781 0.8330 1.7312 +21911TIP3 OH221124 5.850 7.460 4.945 0.0649 -0.2324 -0.2166 +21911TIP3 H121125 5.777 7.492 4.998 0.2934 -0.8140 0.4651 +21911TIP3 H221126 5.814 7.384 4.898 0.1786 -0.4117 -0.0153 +21912TIP3 OH221127 7.863 7.927 0.486 -0.0303 0.6848 0.5064 +21912TIP3 H121128 7.836 8.014 0.514 -0.1430 1.1305 -0.9197 +21912TIP3 H221129 7.955 7.936 0.461 -0.9123 1.3546 -3.0872 +21913TIP3 OH221130 0.990 9.626 2.275 0.2782 0.0258 0.2416 +21913TIP3 H121131 1.051 9.556 2.253 0.3426 0.1088 0.1560 +21913TIP3 H221132 0.917 9.615 2.213 0.6514 0.5119 -0.2966 +21914TIP3 OH221133 1.937 10.051 1.723 1.0073 -0.2564 0.0813 +21914TIP3 H121134 1.965 10.030 1.811 2.4962 -1.4817 -0.6410 +21914TIP3 H221135 1.997 10.003 1.666 -0.4470 -0.2040 -1.5999 +21915TIP3 OH221136 10.091 2.962 11.678 0.0072 -0.1665 -0.4669 +21915TIP3 H121137 10.136 2.936 11.759 -0.9338 -0.5756 -0.0619 +21915TIP3 H221138 9.999 2.938 11.693 -0.2046 -0.0973 -1.5983 +21916TIP3 OH221139 11.516 3.402 21.093 0.7442 -0.6846 -0.1309 +21916TIP3 H121140 11.432 3.359 21.079 1.4994 -1.6714 -2.0884 +21916TIP3 H221141 11.569 3.376 21.017 1.8826 2.1817 -0.4353 +21917TIP3 OH221142 4.592 5.738 1.915 0.3060 -1.0331 -0.3226 +21917TIP3 H121143 4.557 5.652 1.939 -1.0126 -0.3137 0.5062 +21917TIP3 H221144 4.517 5.784 1.878 0.7946 0.0100 -0.0475 +21918TIP3 OH221145 10.755 4.121 21.472 0.8105 -0.2392 0.0138 +21918TIP3 H121146 10.714 4.118 21.559 1.7167 1.9586 0.5862 +21918TIP3 H221147 10.849 4.118 21.490 0.9854 -1.1178 -1.0007 +21919TIP3 OH221148 5.156 11.124 2.673 0.3593 0.0161 0.4446 +21919TIP3 H121149 5.246 11.105 2.647 0.2312 1.3487 -1.1345 +21919TIP3 H221150 5.143 11.215 2.647 -1.9034 -0.5724 -0.6923 +21920TIP3 OH221151 3.535 1.605 0.729 0.4749 0.1945 -0.8481 +21920TIP3 H121152 3.503 1.515 0.729 -1.2912 0.7722 0.3802 +21920TIP3 H221153 3.528 1.633 0.821 2.4186 1.1196 -0.9414 +21921TIP3 OH221154 1.230 9.190 20.820 0.0265 0.7681 -0.0833 +21921TIP3 H121155 1.146 9.192 20.775 -0.9026 3.5262 1.5674 +21921TIP3 H221156 1.222 9.255 20.889 3.8677 1.8663 -0.4650 +21922TIP3 OH221157 6.165 7.801 22.665 0.0460 0.2089 0.5214 +21922TIP3 H121158 6.194 7.890 22.646 -0.4138 0.3453 0.4311 +21922TIP3 H221159 6.125 7.806 22.752 -1.0916 0.3709 0.0148 +21923TIP3 OH221160 8.225 9.620 22.938 -0.2406 0.3124 -0.2348 +21923TIP3 H121161 8.255 9.588 22.853 -1.4661 1.4887 -1.1451 +21923TIP3 H221162 8.194 9.542 22.984 1.9892 -0.5982 -0.1492 +21924TIP3 OH221163 9.832 3.546 0.544 -0.2839 0.0035 0.0013 +21924TIP3 H121164 9.787 3.602 0.481 0.1693 -1.5731 -1.8062 +21924TIP3 H221165 9.925 3.567 0.534 -0.2225 -0.1197 0.2788 +21925TIP3 OH221166 1.338 2.612 12.169 -0.3052 0.6907 0.3079 +21925TIP3 H121167 1.369 2.664 12.095 -1.0786 -0.1854 -0.6631 +21925TIP3 H221168 1.400 2.632 12.240 2.2957 -0.6674 -1.4103 +21926TIP3 OH221169 6.967 9.139 0.259 -0.0420 -0.2900 -0.4436 +21926TIP3 H121170 7.035 9.145 0.326 -0.2227 0.8900 -0.3396 +21926TIP3 H221171 6.917 9.220 0.269 0.0493 0.0136 -2.1284 +21927TIP3 OH221172 10.981 5.405 20.549 0.5018 0.5632 0.1903 +21927TIP3 H121173 10.953 5.422 20.639 1.3032 -1.2371 0.8088 +21927TIP3 H221174 10.907 5.359 20.510 0.7107 0.0721 0.3683 +21928TIP3 OH221175 7.241 1.209 0.298 -0.6801 0.2230 -0.1785 +21928TIP3 H121176 7.289 1.268 0.239 2.1472 -1.0317 0.6995 +21928TIP3 H221177 7.212 1.138 0.241 0.9872 -0.3724 -0.3617 +21929TIP3 OH221178 6.208 1.500 21.693 -0.2390 -0.0284 -0.3256 +21929TIP3 H121179 6.165 1.523 21.775 0.0051 1.0059 -0.4690 +21929TIP3 H221180 6.185 1.408 21.678 1.5276 -0.9659 2.0509 +21930TIP3 OH221181 5.154 10.480 1.100 0.5191 -0.1154 -0.4675 +21930TIP3 H121182 5.215 10.537 1.145 1.5870 -1.0385 -0.7082 +21930TIP3 H221183 5.207 10.406 1.070 -0.6429 -0.7717 -0.9888 +21931TIP3 OH221184 0.308 5.277 22.424 0.3169 0.0969 -0.4502 +21931TIP3 H121185 0.262 5.268 22.507 -1.2708 -0.0225 -1.3160 +21931TIP3 H221186 0.398 5.299 22.450 0.6495 -2.8131 1.3730 +21932TIP3 OH221187 3.707 9.954 23.167 0.2869 -0.4057 0.5252 +21932TIP3 H121188 3.673 9.953 23.256 -0.6705 -1.0152 0.1705 +21932TIP3 H221189 3.671 9.874 23.127 2.7534 -1.5332 0.3470 +21933TIP3 OH221190 11.021 1.823 3.318 0.3960 -0.1784 0.4752 +21933TIP3 H121191 10.988 1.735 3.337 -0.2731 -0.4284 -1.5755 +21933TIP3 H221192 10.980 1.879 3.384 -0.1279 -1.2286 1.0693 +21934TIP3 OH221193 9.384 9.532 2.089 0.1193 -0.0425 -0.1982 +21934TIP3 H121194 9.323 9.506 2.158 -0.1265 0.2313 -0.3130 +21934TIP3 H221195 9.360 9.622 2.068 1.9453 0.8446 1.2501 +21935TIP3 OH221196 2.142 2.123 22.619 -0.1455 0.0694 -0.0957 +21935TIP3 H121197 2.121 2.054 22.557 -1.7614 -0.0981 0.6087 +21935TIP3 H221198 2.099 2.201 22.584 -0.0552 0.2521 0.1927 +21936TIP3 OH221199 6.662 6.473 1.767 -0.4511 0.6558 -0.1051 +21936TIP3 H121200 6.701 6.476 1.680 -0.6758 0.4369 -0.2146 +21936TIP3 H221201 6.729 6.431 1.821 0.3819 2.2914 0.2041 +21937TIP3 OH221202 10.612 7.765 3.601 -0.1702 0.1054 0.3584 +21937TIP3 H121203 10.569 7.849 3.618 0.9371 0.8769 -0.4508 +21937TIP3 H221204 10.680 7.759 3.668 -2.1402 -1.6450 2.3539 +21938TIP3 OH221205 4.169 3.448 21.253 0.5165 -0.1499 0.2893 +21938TIP3 H121206 4.246 3.397 21.230 1.1940 1.2128 -0.6194 +21938TIP3 H221207 4.149 3.498 21.173 -0.3904 0.6360 0.9881 +21939TIP3 OH221208 5.845 0.210 21.436 0.3167 -0.5166 0.2259 +21939TIP3 H121209 5.819 0.194 21.527 -0.1208 -0.7634 0.0615 +21939TIP3 H221210 5.937 0.183 21.432 0.9901 1.4762 1.1044 +21940TIP3 OH221211 4.302 9.591 2.157 -0.4015 -0.4229 -0.5804 +21940TIP3 H121212 4.258 9.616 2.075 0.2209 0.4449 -0.6576 +21940TIP3 H221213 4.308 9.672 2.206 0.4893 -0.6766 -0.2650 +21941TIP3 OH221214 11.451 5.081 3.284 -0.0369 -0.2421 -0.1435 +21941TIP3 H121215 11.378 5.071 3.223 0.9573 0.1709 -1.4420 +21941TIP3 H221216 11.524 5.111 3.230 0.8237 0.3623 1.2953 +21942TIP3 OH221217 9.271 7.459 20.457 0.1955 -0.3152 0.0709 +21942TIP3 H121218 9.316 7.498 20.382 0.9778 -1.3001 0.0033 +21942TIP3 H221219 9.225 7.383 20.420 -1.5438 0.6425 0.1471 +21943TIP3 OH221220 1.898 6.457 19.429 0.2607 -0.3344 0.3921 +21943TIP3 H121221 1.955 6.529 19.402 0.1477 -0.5749 -0.5247 +21943TIP3 H221222 1.853 6.490 19.506 1.5417 -0.0849 1.0692 +21944TIP3 OH221223 9.196 11.550 3.616 -0.1244 0.0379 -0.6044 +21944TIP3 H121224 9.235 11.476 3.570 1.9298 -0.5482 1.8448 +21944TIP3 H221225 9.268 11.610 3.631 -0.7799 0.4539 1.2423 +21945TIP3 OH221226 2.229 0.053 22.536 0.4968 0.2760 -0.2257 +21945TIP3 H121227 2.158 0.093 22.485 0.4118 0.4974 0.0602 +21945TIP3 H221228 2.192 0.040 22.623 0.6460 -0.0852 -0.2133 +21946TIP3 OH221229 11.118 9.597 7.579 0.0097 -0.2982 0.7058 +21946TIP3 H121230 11.181 9.567 7.645 -0.5921 0.1580 1.5041 +21946TIP3 H221231 11.163 9.669 7.534 0.9613 -1.5061 -0.3464 +21947TIP3 OH221232 0.350 2.841 1.712 -0.2410 -0.5392 0.3766 +21947TIP3 H121233 0.265 2.880 1.735 -0.2701 0.0116 -0.6007 +21947TIP3 H221234 0.394 2.828 1.796 -0.1463 1.8329 0.7845 +21948TIP3 OH221235 4.326 3.770 0.020 0.2104 -0.2754 -0.0732 +21948TIP3 H121236 4.361 3.681 0.013 1.2600 0.2172 -1.2944 +21948TIP3 H221237 4.238 3.764 -0.019 0.5803 -0.6168 -0.8742 +21949TIP3 OH221238 11.409 10.650 21.585 -0.2318 0.4299 -0.3613 +21949TIP3 H121239 11.436 10.707 21.657 0.2284 0.0108 -0.1962 +21949TIP3 H221240 11.384 10.710 21.514 0.7268 0.8332 -0.3648 +21950TIP3 OH221241 5.850 5.042 1.185 0.5655 -0.7507 0.5893 +21950TIP3 H121242 5.863 4.947 1.181 1.6602 -0.6182 0.6641 +21950TIP3 H221243 5.909 5.077 1.118 -0.7877 -0.1911 -0.3393 +21951TIP3 OH221244 2.085 4.261 14.458 0.3032 -0.0031 -0.4446 +21951TIP3 H121245 2.126 4.293 14.538 -2.4618 1.0245 0.6884 +21951TIP3 H221246 2.059 4.340 14.411 -0.9209 -0.5733 -0.7646 +21952TIP3 OH221247 10.871 9.151 2.658 1.0452 0.2334 0.0279 +21952TIP3 H121248 10.860 9.218 2.589 -0.4708 -0.8108 -0.8056 +21952TIP3 H221249 10.809 9.177 2.726 1.1366 0.2054 0.1206 +21953TIP3 OH221250 11.251 6.653 14.947 0.2461 0.3823 -0.4823 +21953TIP3 H121251 11.253 6.716 14.875 2.2650 0.1196 -0.7354 +21953TIP3 H221252 11.199 6.695 15.015 -0.4343 1.2801 -1.5338 +21954TIP3 OH221253 6.917 4.476 22.663 0.1677 0.3939 -0.2172 +21954TIP3 H121254 6.992 4.533 22.681 -0.2395 0.9201 -0.1569 +21954TIP3 H221255 6.927 4.404 22.725 1.5638 -0.4493 -1.3667 +21955TIP3 OH221256 7.025 6.770 23.503 0.8925 -0.2211 0.1487 +21955TIP3 H121257 7.045 6.677 23.494 -0.1876 -0.4073 -0.5364 +21955TIP3 H221258 7.075 6.813 23.433 0.4090 -0.4484 -0.3423 +21956TIP3 OH221259 5.523 7.912 22.424 0.3687 0.1818 0.5113 +21956TIP3 H121260 5.442 7.963 22.415 0.7146 0.5416 -0.9078 +21956TIP3 H221261 5.540 7.880 22.335 -0.1760 -2.9944 1.4370 +21957TIP3 OH221262 11.440 8.837 10.524 0.1292 -0.5638 0.1354 +21957TIP3 H121263 11.409 8.765 10.580 0.5078 -0.3122 0.6798 +21957TIP3 H221264 11.476 8.794 10.447 -2.1046 -0.8411 -0.7993 +21958TIP3 OH221265 1.835 1.680 2.647 0.1269 0.2231 0.2399 +21958TIP3 H121266 1.846 1.594 2.608 0.0862 -0.1390 1.0032 +21958TIP3 H221267 1.848 1.741 2.575 -1.0926 -0.4466 -0.5937 +21959TIP3 OH221268 8.063 2.234 23.282 0.0496 0.0811 -0.0127 +21959TIP3 H121269 8.006 2.300 23.322 -1.2259 -1.8435 1.5430 +21959TIP3 H221270 8.147 2.244 23.326 0.1255 1.1533 -0.3676 +21960TIP3 OH221271 9.699 3.800 2.260 -0.2526 0.3061 -0.0169 +21960TIP3 H121272 9.794 3.812 2.254 -0.1459 0.4604 1.5452 +21960TIP3 H221273 9.684 3.767 2.349 -1.5913 -0.5809 -0.5374 +21961TIP3 OH221274 5.670 11.365 3.449 -0.4039 -0.2715 0.2475 +21961TIP3 H121275 5.583 11.350 3.412 -0.5992 -1.6959 1.1625 +21961TIP3 H221276 5.655 11.370 3.544 0.2095 2.1364 0.2712 +21962TIP3 OH221277 3.144 1.845 1.977 -0.3505 0.1613 0.0937 +21962TIP3 H121278 3.107 1.821 1.892 -0.8008 0.1223 0.2964 +21962TIP3 H221279 3.179 1.933 1.964 1.2579 -0.5419 -0.6401 +21963TIP3 OH221280 9.574 1.396 3.104 -0.5194 -0.3332 -0.2311 +21963TIP3 H121281 9.669 1.409 3.107 -0.6241 0.8533 -1.1834 +21963TIP3 H221282 9.543 1.424 3.190 0.1518 -2.6971 0.8816 +21964TIP3 OH221283 1.938 3.119 0.343 -0.1613 -0.6709 -0.2700 +21964TIP3 H121284 1.917 3.207 0.375 0.0581 -0.4572 -0.7122 +21964TIP3 H221285 1.956 3.069 0.423 -0.1902 -0.2906 -0.0211 +21965TIP3 OH221286 3.850 4.833 23.320 0.0290 -0.5408 -0.1476 +21965TIP3 H121287 3.882 4.889 23.390 0.1914 -0.6490 -0.1322 +21965TIP3 H221288 3.757 4.850 23.315 0.0968 -0.1936 -0.2131 +21966TIP3 OH221289 5.808 2.762 1.509 -0.2395 0.4532 0.4587 +21966TIP3 H121290 5.872 2.822 1.471 0.3714 -0.9816 -0.8984 +21966TIP3 H221291 5.859 2.710 1.571 -0.2888 -0.0339 0.0974 +21967TIP3 OH221292 3.409 4.887 22.818 -0.7574 0.5262 0.6108 +21967TIP3 H121293 3.501 4.888 22.790 -1.1919 -0.2139 -0.9604 +21967TIP3 H221294 3.404 4.814 22.879 -0.5092 -0.1326 -0.1359 +21968TIP3 OH221295 7.525 11.575 0.974 -0.3145 -0.3615 -0.0291 +21968TIP3 H121296 7.475 11.541 0.900 0.9191 -1.5546 -0.3481 +21968TIP3 H221297 7.573 11.499 1.007 0.3968 0.5095 0.9932 +21969TIP3 OH221298 11.013 4.395 0.540 -0.2160 -0.5087 -0.0855 +21969TIP3 H121299 11.092 4.343 0.557 -0.5790 -1.0758 -0.0886 +21969TIP3 H221300 10.984 4.367 0.454 -1.6016 -1.8968 0.7664 +21970TIP3 OH221301 5.769 5.426 22.141 0.3394 -0.2221 0.3495 +21970TIP3 H121302 5.859 5.404 22.164 -0.4250 -2.4999 1.5604 +21970TIP3 H221303 5.749 5.370 22.066 -0.3583 -0.5403 0.7575 +21971TIP3 OH221304 5.503 6.333 1.564 -0.2222 0.3551 0.1562 +21971TIP3 H121305 5.447 6.390 1.512 0.3373 -0.6477 -1.6717 +21971TIP3 H221306 5.565 6.297 1.500 2.0228 0.8224 1.9365 +21972TIP3 OH221307 9.895 2.375 20.473 0.3180 -0.3876 -0.1443 +21972TIP3 H121308 9.973 2.355 20.524 -0.0884 0.9503 1.0732 +21972TIP3 H221309 9.901 2.318 20.396 1.4847 -1.6920 0.8693 +21973TIP3 OH221310 4.646 1.169 21.357 0.1723 -0.8089 -0.7159 +21973TIP3 H121311 4.621 1.207 21.441 2.6443 -0.8910 0.1527 +21973TIP3 H221312 4.679 1.243 21.306 0.2756 -1.0153 -0.9523 +21974TIP3 OH221313 6.668 2.445 22.891 -1.0406 -0.7162 0.1425 +21974TIP3 H121314 6.632 2.504 22.825 0.5149 -1.7667 -1.7557 +21974TIP3 H221315 6.754 2.481 22.910 0.2602 -2.6534 -1.6239 +21975TIP3 OH221316 6.315 9.101 1.245 0.0055 0.0982 -0.0755 +21975TIP3 H121317 6.313 9.187 1.287 -2.7021 0.0654 -0.0026 +21975TIP3 H221318 6.372 9.113 1.169 2.0443 1.1164 1.5142 +21976TIP3 OH221319 5.501 7.671 2.860 0.0950 -0.3243 0.1545 +21976TIP3 H121320 5.547 7.597 2.901 1.8105 -0.5235 -1.9479 +21976TIP3 H221321 5.409 7.654 2.878 0.3643 -3.3814 -0.7525 +21977TIP3 OH221322 1.113 1.697 20.131 0.0491 0.1187 -0.4809 +21977TIP3 H121323 1.094 1.711 20.224 -0.6479 0.1057 -0.6110 +21977TIP3 H221324 1.100 1.782 20.090 -0.9888 -0.1610 -0.7693 +21978TIP3 OH221325 2.218 10.593 21.206 -0.1967 0.3909 -0.2230 +21978TIP3 H121326 2.243 10.573 21.296 0.9800 0.1663 -0.5832 +21978TIP3 H221327 2.299 10.624 21.165 -0.5040 -0.3628 -1.4527 +21979TIP3 OH221328 9.679 2.872 3.289 0.0368 -0.1077 0.3895 +21979TIP3 H121329 9.751 2.808 3.282 -0.8751 -1.3055 1.4389 +21979TIP3 H221330 9.600 2.820 3.272 -0.8228 0.4651 2.3606 +21980TIP3 OH221331 1.332 6.857 0.604 0.0391 0.3628 -0.2776 +21980TIP3 H121332 1.305 6.841 0.514 -2.4404 2.3671 0.0074 +21980TIP3 H221333 1.310 6.776 0.650 2.1408 -1.0220 -1.5273 +21981TIP3 OH221334 1.752 7.073 22.906 0.1114 -0.1940 0.2547 +21981TIP3 H121335 1.749 7.013 22.831 0.4467 -0.1151 0.1772 +21981TIP3 H221336 1.708 7.153 22.875 -1.0274 -0.6542 0.6039 +21982TIP3 OH221337 0.375 7.223 2.547 -0.6805 0.1346 -0.0393 +21982TIP3 H121338 0.287 7.211 2.511 -1.9210 0.9433 2.4960 +21982TIP3 H221339 0.365 7.291 2.614 2.0823 0.8975 -0.2885 +21983TIP3 OH221340 7.053 3.102 21.402 0.8272 0.1671 -0.1055 +21983TIP3 H121341 7.087 3.191 21.400 -1.1993 0.9944 -0.1931 +21983TIP3 H221342 6.959 3.112 21.415 0.6156 -1.9893 0.5222 +21984TIP3 OH221343 9.720 2.312 1.045 0.0827 -0.5231 0.4121 +21984TIP3 H121344 9.628 2.287 1.039 0.1659 -0.5574 -1.1660 +21984TIP3 H221345 9.749 2.318 0.954 1.8443 -1.2309 0.8856 +21985TIP3 OH221346 9.456 7.043 23.244 0.0815 -0.0096 0.2216 +21985TIP3 H121347 9.407 7.079 23.318 1.7584 0.2631 1.2691 +21985TIP3 H221348 9.450 6.949 23.255 0.6143 0.0310 0.9341 +21986TIP3 OH221349 11.294 1.639 19.305 -0.0866 -0.1092 0.1585 +21986TIP3 H121350 11.325 1.712 19.252 1.1203 -1.3470 -0.9025 +21986TIP3 H221351 11.215 1.609 19.261 -0.2241 0.1472 0.2297 +21987TIP3 OH221352 3.024 7.667 18.745 -0.1193 -0.6771 -0.4111 +21987TIP3 H121353 3.080 7.742 18.725 0.7950 -1.2796 -0.1893 +21987TIP3 H221354 3.086 7.597 18.769 -1.0069 -0.9611 1.2223 +21988TIP3 OH221355 11.249 4.830 21.658 -0.5631 0.7129 -0.0906 +21988TIP3 H121356 11.249 4.781 21.741 -0.9694 0.7724 -0.0577 +21988TIP3 H221357 11.308 4.904 21.675 -0.9354 0.9344 0.2697 +21989TIP3 OH221358 1.829 7.816 23.215 -0.2521 0.1535 -0.0792 +21989TIP3 H121359 1.877 7.733 23.222 1.5030 1.0553 -0.9845 +21989TIP3 H221360 1.808 7.824 23.122 -0.6344 0.6309 0.0430 +21990TIP3 OH221361 1.239 0.832 15.254 0.1281 -0.2259 0.0703 +21990TIP3 H121362 1.196 0.790 15.180 0.6575 1.2284 -1.1291 +21990TIP3 H221363 1.177 0.824 15.327 -0.9731 -0.5665 -0.8784 +21991TIP3 OH221364 1.821 9.633 20.376 0.1039 -0.4797 0.4269 +21991TIP3 H121365 1.841 9.707 20.319 -1.2946 -0.5050 -0.1558 +21991TIP3 H221366 1.904 9.589 20.389 0.3454 -1.1994 -2.6464 +21992TIP3 OH221367 5.200 5.297 1.770 0.5670 -0.2436 -0.1639 +21992TIP3 H121368 5.136 5.358 1.808 -1.0115 -1.4006 -0.8293 +21992TIP3 H221369 5.235 5.249 1.845 1.2071 0.8848 0.2794 +21993TIP3 OH221370 3.292 5.802 0.050 -0.2015 -0.0599 0.1370 +21993TIP3 H121371 3.340 5.720 0.065 0.3469 -0.1722 -1.9709 +21993TIP3 H221372 3.252 5.792 -0.036 0.4970 2.1663 -0.5245 +21994TIP3 OH221373 3.603 10.857 23.016 -0.2886 0.0374 0.2864 +21994TIP3 H121374 3.629 10.935 23.066 0.5963 -0.3978 0.5210 +21994TIP3 H221375 3.523 10.884 22.970 -0.1430 0.9991 0.5713 +21995TIP3 OH221376 0.366 1.102 1.804 0.1446 -0.5360 0.1419 +21995TIP3 H121377 0.359 1.100 1.900 0.6859 0.0608 0.2062 +21995TIP3 H221378 0.437 1.042 1.784 0.6149 -0.0041 0.1901 +21996TIP3 OH221379 6.507 10.021 22.454 -0.0661 0.0425 0.0700 +21996TIP3 H121380 6.514 9.928 22.473 0.2876 0.1822 0.6270 +21996TIP3 H221381 6.582 10.040 22.398 -0.0795 0.0206 0.0438 +21997TIP3 OH221382 7.974 10.926 3.123 0.7817 -0.1024 -0.9801 +21997TIP3 H121383 8.003 10.836 3.107 0.6331 -0.2741 -0.3250 +21997TIP3 H221384 7.914 10.918 3.197 2.2445 0.7825 0.3430 +21998TIP3 OH221385 2.412 10.821 20.528 0.4940 0.6662 -0.5731 +21998TIP3 H121386 2.343 10.876 20.491 -0.8336 -0.0704 0.7107 +21998TIP3 H221387 2.445 10.771 20.454 -1.5841 -0.2473 -0.9489 +21999TIP3 OH221388 8.429 0.909 8.960 0.2056 -0.0921 0.4111 +21999TIP3 H121389 8.441 0.881 8.869 1.8798 -0.6263 0.7578 +21999TIP3 H221390 8.365 0.979 8.955 1.8112 1.3560 -1.4715 +22000TIP3 OH221391 0.689 11.446 21.730 -0.0253 0.1958 -0.2153 +22000TIP3 H121392 0.761 11.490 21.776 -0.3895 3.4737 -2.4472 +22000TIP3 H221393 0.733 11.380 21.675 1.0824 0.8881 -0.1948 +22001TIP3 OH221394 7.103 1.003 23.210 -0.6885 0.3951 -0.1858 +22001TIP3 H121395 7.181 0.948 23.204 -1.9312 -1.4098 -0.7240 +22001TIP3 H221396 7.093 1.021 23.303 -0.0393 0.0204 -0.0416 +22002TIP3 OH221397 8.279 6.584 3.937 -0.0972 -0.5671 0.5852 +22002TIP3 H121398 8.253 6.501 3.977 -1.5104 -1.3334 -1.7317 +22002TIP3 H221399 8.214 6.599 3.869 1.3663 1.3619 -0.4912 +22003TIP3 OH221400 2.684 5.901 11.462 -0.0942 0.4831 -0.0085 +22003TIP3 H121401 2.636 5.957 11.401 -0.7953 1.1065 1.0873 +22003TIP3 H221402 2.622 5.831 11.484 0.1922 0.2042 -0.0788 +22004TIP3 OH221403 0.313 8.291 23.461 0.1818 0.2765 -0.3287 +22004TIP3 H121404 0.362 8.277 23.542 0.9842 0.4113 -0.7761 +22004TIP3 H221405 0.232 8.334 23.489 0.1228 -0.3282 0.4692 +22005TIP3 OH221406 0.583 0.777 11.761 1.0944 0.1956 0.0645 +22005TIP3 H121407 0.591 0.872 11.752 -3.3567 1.0462 2.0475 +22005TIP3 H221408 0.543 0.748 11.679 0.8061 0.3623 0.1457 +22006TIP3 OH221409 0.710 1.773 21.527 0.2590 0.1355 0.0121 +22006TIP3 H121410 0.774 1.729 21.583 2.0712 -0.5326 -2.3914 +22006TIP3 H221411 0.747 1.860 21.513 -0.3905 0.4408 0.1812 +22007TIP3 OH221412 8.445 3.532 0.109 0.8960 -0.1676 -0.0876 +22007TIP3 H121413 8.540 3.521 0.106 1.3346 2.5154 1.1665 +22007TIP3 H221414 8.432 3.624 0.130 -1.9500 -0.8897 1.9365 +22008TIP3 OH221415 11.690 9.871 20.929 0.2793 -0.1141 0.5800 +22008TIP3 H121416 11.710 9.863 20.836 0.3569 0.4424 0.5429 +22008TIP3 H221417 11.594 9.874 20.933 0.2011 -1.6891 0.6627 +22009TIP3 OH221418 1.997 7.714 22.430 -0.1854 0.6919 0.4601 +22009TIP3 H121419 1.925 7.657 22.402 -1.4787 2.6644 -0.4342 +22009TIP3 H221420 2.064 7.654 22.464 -1.0184 -1.4141 -1.4242 +22010TIP3 OH221421 6.394 9.727 2.502 0.0069 -0.0383 0.8048 +22010TIP3 H121422 6.341 9.744 2.581 0.1804 1.3777 0.6384 +22010TIP3 H221423 6.359 9.645 2.468 1.1755 -1.7633 3.3818 +22011TIP3 OH221424 1.676 1.067 21.839 -0.5719 -0.2929 -0.3580 +22011TIP3 H121425 1.674 1.122 21.918 -0.0829 -0.5499 -0.1625 +22011TIP3 H221426 1.730 0.993 21.864 -0.1209 -0.2017 -1.0558 +22012TIP3 OH221427 9.611 6.289 10.247 -0.1979 0.1141 -0.7677 +22012TIP3 H121428 9.670 6.363 10.262 -0.7432 0.5752 -0.8642 +22012TIP3 H221429 9.652 6.240 10.176 0.5105 -0.0538 -0.2554 +22013TIP3 OH221430 0.278 3.044 2.932 -0.3592 -0.1200 -0.2423 +22013TIP3 H121431 0.332 3.091 2.995 -0.0524 -0.7314 -0.0452 +22013TIP3 H221432 0.188 3.058 2.962 -0.3455 1.1586 -0.7474 +22014TIP3 OH221433 1.833 10.356 21.111 0.3257 -0.7509 -0.0885 +22014TIP3 H121434 1.882 10.432 21.081 0.3060 -1.1534 -1.1655 +22014TIP3 H221435 1.884 10.322 21.185 -0.4884 1.2081 1.4657 +22015TIP3 OH221436 4.717 11.446 1.740 -0.0865 0.3775 -0.1505 +22015TIP3 H121437 4.667 11.450 1.659 -1.4714 -0.4065 0.6332 +22015TIP3 H221438 4.653 11.424 1.808 1.0261 0.9981 1.1753 +22016TIP3 OH221439 8.947 1.579 20.454 -0.1918 0.3605 0.3533 +22016TIP3 H121440 8.991 1.507 20.498 0.9478 1.6309 1.3886 +22016TIP3 H221441 8.913 1.541 20.373 -0.5084 -1.5484 1.3261 +22017TIP3 OH221442 10.060 7.119 20.706 -0.2289 -0.3110 0.1560 +22017TIP3 H121443 9.997 7.184 20.675 -1.0529 -0.8666 0.6294 +22017TIP3 H221444 10.096 7.156 20.786 -0.7243 -0.4519 0.4443 +22018TIP3 OH221445 8.648 3.751 3.545 -0.8434 -0.2504 0.1929 +22018TIP3 H121446 8.570 3.755 3.491 -0.9044 0.1989 0.3121 +22018TIP3 H221447 8.720 3.775 3.486 -0.7866 -0.7373 0.0647 +22019TIP3 OH221448 3.448 1.018 9.715 -0.3974 -0.1584 0.4387 +22019TIP3 H121449 3.365 0.969 9.720 0.7998 -2.6423 -1.4330 +22019TIP3 H221450 3.430 1.090 9.655 -1.8800 1.0743 2.2531 +22020TIP3 OH221451 10.222 8.554 14.117 0.5322 -0.6313 -0.2306 +22020TIP3 H121452 10.187 8.640 14.140 0.2009 -0.0514 -2.6274 +22020TIP3 H221453 10.187 8.537 14.030 2.6548 -2.0382 -0.8782 +22021TIP3 OH221454 5.030 7.507 21.667 0.6725 -0.1046 0.2747 +22021TIP3 H121455 4.993 7.588 21.703 3.0908 -0.0139 2.9588 +22021TIP3 H221456 5.019 7.443 21.737 2.2229 -1.0379 -0.2947 +22022TIP3 OH221457 6.654 8.384 3.130 -0.0629 0.4669 -0.3010 +22022TIP3 H121458 6.721 8.405 3.065 0.9522 -0.2377 0.4769 +22022TIP3 H221459 6.582 8.346 3.080 -0.0715 1.6275 -1.1979 +22023TIP3 OH221460 6.524 2.938 3.021 -0.3328 -0.7866 -0.3558 +22023TIP3 H121461 6.460 2.970 3.084 -0.0605 0.2868 -0.5971 +22023TIP3 H221462 6.539 3.012 2.963 -0.1381 -1.5703 -1.3281 +22024TIP3 OH221463 10.696 7.626 2.501 0.6335 0.3411 -0.3669 +22024TIP3 H121464 10.658 7.539 2.514 -0.4109 0.9226 0.8233 +22024TIP3 H221465 10.746 7.620 2.420 -1.9787 -0.5437 -2.0316 +22025TIP3 OH221466 1.990 1.649 23.153 0.0441 0.6765 0.4914 +22025TIP3 H121467 1.997 1.583 23.222 -0.7978 1.0342 0.9333 +22025TIP3 H221468 2.071 1.640 23.103 -0.1889 -0.9020 0.3516 +22026TIP3 OH221469 6.658 5.775 3.442 -0.2027 0.2382 -0.0531 +22026TIP3 H121470 6.691 5.770 3.352 2.2363 -0.7949 0.8320 +22026TIP3 H221471 6.586 5.838 3.437 -1.7656 -1.5673 -3.1672 +22027TIP3 OH221472 10.862 3.430 13.822 0.0007 -0.2497 0.2149 +22027TIP3 H121473 10.853 3.339 13.850 2.4420 -0.7625 -0.4673 +22027TIP3 H221474 10.930 3.466 13.879 -1.1599 1.3019 0.6984 +22028TIP3 OH221475 0.660 1.597 20.192 0.2901 -0.3793 0.4481 +22028TIP3 H121476 0.580 1.584 20.139 0.1029 3.4062 -0.4524 +22028TIP3 H221477 0.719 1.528 20.161 -1.9540 -2.2148 -0.1294 +22029TIP3 OH221478 3.395 6.852 10.279 0.0957 0.3544 -0.6460 +22029TIP3 H121479 3.311 6.817 10.308 1.4232 -3.5583 -0.9424 +22029TIP3 H221480 3.391 6.849 10.184 0.3266 0.8675 -0.6757 +22030TIP3 OH221481 6.812 0.416 20.658 -0.5752 0.9712 -0.3277 +22030TIP3 H121482 6.904 0.420 20.633 -0.4771 -0.3673 -0.2432 +22030TIP3 H221483 6.780 0.506 20.647 -0.1086 0.8645 -3.6518 +22031TIP3 OH221484 4.275 2.731 22.016 -0.2911 0.0158 -0.9957 +22031TIP3 H121485 4.225 2.659 21.976 -1.0729 0.3285 -0.5928 +22031TIP3 H221486 4.354 2.738 21.962 -0.1852 -1.1674 -1.0233 +22032TIP3 OH221487 1.482 8.344 22.495 -0.0879 -0.0999 0.5108 +22032TIP3 H121488 1.530 8.373 22.572 -2.1233 -0.4825 1.9971 +22032TIP3 H221489 1.549 8.338 22.426 1.4742 2.1204 1.6937 +22033TIP3 OH221490 10.861 4.664 20.219 0.1921 -0.5076 0.0903 +22033TIP3 H121491 10.896 4.581 20.185 0.9276 -0.0301 -0.3600 +22033TIP3 H221492 10.769 4.645 20.239 -0.4274 -0.7590 -2.5496 +22034TIP3 OH221493 3.559 4.498 2.487 0.5381 0.0456 0.4185 +22034TIP3 H121494 3.627 4.545 2.535 0.8341 0.8746 -0.7693 +22034TIP3 H221495 3.564 4.532 2.398 -2.1129 0.9286 0.5039 +22035TIP3 OH221496 9.202 4.898 13.241 -0.0274 -0.1161 -0.0379 +22035TIP3 H121497 9.273 4.949 13.201 0.9516 -0.9706 0.5421 +22035TIP3 H221498 9.245 4.847 13.310 -1.5314 0.7461 1.6329 +22036TIP3 OH221499 10.265 0.958 21.710 -0.4628 -0.2652 0.7681 +22036TIP3 H121500 10.302 0.877 21.674 0.1776 0.8317 -1.1328 +22036TIP3 H221501 10.180 0.931 21.746 -1.0461 -1.5167 -1.3519 +22037TIP3 OH221502 1.782 6.129 0.568 -0.1004 0.2128 0.2793 +22037TIP3 H121503 1.704 6.123 0.623 0.0728 -1.1251 0.4028 +22037TIP3 H221504 1.821 6.213 0.592 -0.6139 0.1503 1.4135 +22038TIP3 OH221505 6.443 7.376 22.382 0.0956 -1.1923 0.3373 +22038TIP3 H121506 6.372 7.412 22.434 -0.7497 -0.0618 -1.5176 +22038TIP3 H221507 6.405 7.299 22.340 0.2334 -1.0664 -0.0175 +22039TIP3 OH221508 3.115 4.697 20.917 1.2686 0.1632 -0.1570 +22039TIP3 H121509 3.169 4.621 20.896 1.4057 0.4195 -0.7460 +22039TIP3 H221510 3.172 4.753 20.970 2.0051 0.9662 -1.7155 +22040TIP3 OH221511 11.044 10.279 21.946 -0.3045 -0.0633 0.1842 +22040TIP3 H121512 11.044 10.368 21.911 1.5520 0.0596 0.4282 +22040TIP3 H221513 10.962 10.241 21.913 -0.6741 1.4170 -0.7111 +22041TIP3 OH221514 3.704 2.894 20.777 -0.2418 -0.3166 0.2596 +22041TIP3 H121515 3.719 2.800 20.788 3.1492 0.0939 0.1738 +22041TIP3 H221516 3.778 2.936 20.820 -1.6038 2.3672 0.2376 +22042TIP3 OH221517 0.019 8.684 4.387 0.4704 -0.0247 0.4184 +22042TIP3 H121518 0.074 8.695 4.465 -0.0939 0.5176 0.7545 +22042TIP3 H221519 0.074 8.638 4.325 1.3314 0.5635 0.7256 +22043TIP3 OH221520 8.490 10.774 13.101 -1.2282 -0.7775 -0.2967 +22043TIP3 H121521 8.540 10.708 13.148 -0.6804 -0.9179 -1.0751 +22043TIP3 H221522 8.554 10.820 13.048 -1.5618 0.5225 0.3690 +22044TIP3 OH221523 10.569 7.402 21.698 0.2710 -0.0989 0.5480 +22044TIP3 H121524 10.557 7.319 21.653 -0.1683 2.3288 -4.4137 +22044TIP3 H221525 10.657 7.430 21.673 0.1928 1.2299 1.6571 +22045TIP3 OH221526 7.354 6.371 3.117 0.3385 -0.1608 -0.1736 +22045TIP3 H121527 7.375 6.354 3.209 1.5067 -0.1056 -0.4157 +22045TIP3 H221528 7.374 6.464 3.105 0.0268 -0.1280 -0.4412 +22046TIP3 OH221529 6.529 5.507 20.873 0.0337 -0.5478 -0.6386 +22046TIP3 H121530 6.455 5.507 20.934 -0.4398 -3.8721 -1.0306 +22046TIP3 H221531 6.603 5.538 20.926 -0.8549 -1.0038 0.9531 +22047TIP3 OH221532 6.416 10.240 11.429 0.2479 -0.2410 -0.0409 +22047TIP3 H121533 6.391 10.215 11.340 -0.1703 1.1178 -0.3337 +22047TIP3 H221534 6.336 10.275 11.468 0.7945 0.7026 0.2893 +22048TIP3 OH221535 7.181 8.537 2.636 0.3897 0.2374 0.2050 +22048TIP3 H121536 7.246 8.501 2.696 -0.2704 1.1204 1.5099 +22048TIP3 H221537 7.215 8.624 2.613 0.3855 0.1091 -0.2942 +22049TIP3 OH221538 10.169 2.827 0.871 -0.8329 0.3571 0.6456 +22049TIP3 H121539 10.187 2.757 0.933 0.4691 0.3981 0.3414 +22049TIP3 H221540 10.120 2.892 0.921 -2.1846 -0.8000 0.8992 +22050TIP3 OH221541 4.001 6.869 19.549 -0.1308 -0.4949 0.0840 +22050TIP3 H121542 3.977 6.928 19.478 -0.2431 -2.2470 -1.4013 +22050TIP3 H221543 4.051 6.799 19.506 0.3528 -1.2713 1.8340 +22051TIP3 OH221544 6.168 2.546 12.869 -0.0854 0.1075 -0.6121 +22051TIP3 H121545 6.126 2.591 12.942 -0.2254 0.7736 -1.0966 +22051TIP3 H221546 6.262 2.554 12.887 -0.1358 -0.6764 0.0481 +22052TIP3 OH221547 6.888 5.881 22.341 -0.4886 0.1564 -0.1585 +22052TIP3 H121548 6.803 5.909 22.307 0.3671 1.0330 -1.6791 +22052TIP3 H221549 6.908 5.802 22.291 0.1298 0.6387 -0.6840 +22053TIP3 OH221550 10.058 7.545 20.130 0.4560 0.5127 -0.5690 +22053TIP3 H121551 10.085 7.538 20.221 0.6830 2.8325 -0.3908 +22053TIP3 H221552 10.022 7.460 20.108 0.6878 -0.1784 1.5898 +22054TIP3 OH221553 1.917 8.154 1.981 -0.0250 -0.2398 -0.0784 +22054TIP3 H121554 1.939 8.099 1.906 -0.3598 0.9327 -1.0789 +22054TIP3 H221555 1.822 8.165 1.976 -0.1083 -0.5019 0.7779 +22055TIP3 OH221556 2.084 9.693 0.461 0.0957 -0.5031 -0.0703 +22055TIP3 H121557 2.012 9.739 0.505 0.8795 0.0004 0.7256 +22055TIP3 H221558 2.070 9.709 0.368 0.2792 1.2640 0.1780 +22056TIP3 OH221559 4.306 6.311 11.202 -0.1351 0.2257 0.3361 +22056TIP3 H121560 4.309 6.372 11.276 -1.5144 0.9063 -0.1398 +22056TIP3 H221561 4.285 6.226 11.241 -0.9544 0.5997 0.7303 +22057TIP3 OH221562 1.615 10.562 2.754 -0.0685 0.4072 -0.2394 +22057TIP3 H121563 1.559 10.625 2.709 -0.5404 -0.1749 -0.4735 +22057TIP3 H221564 1.689 10.549 2.694 0.7088 1.7238 0.3871 +22058TIP3 OH221565 7.587 3.970 3.484 0.4827 -0.7921 0.1443 +22058TIP3 H121566 7.565 3.906 3.552 0.1180 -1.4884 -0.6102 +22058TIP3 H221567 7.503 4.003 3.454 0.6687 -0.0041 0.4743 +22059TIP3 OH221568 10.844 7.720 4.129 0.3778 -0.3840 0.5241 +22059TIP3 H121569 10.873 7.717 4.038 2.1031 0.3639 1.0125 +22059TIP3 H221570 10.790 7.642 4.140 1.5695 -1.4211 -0.6734 +22060TIP3 OH221571 4.022 3.403 21.478 0.2550 -0.3660 0.2064 +22060TIP3 H121572 4.057 3.314 21.489 -0.5058 -1.0680 -2.3144 +22060TIP3 H221573 4.068 3.437 21.401 -2.6015 -0.3322 -1.6175 +22061TIP3 OH221574 8.027 4.505 9.584 -0.0750 -0.3894 0.0390 +22061TIP3 H121575 7.962 4.553 9.636 0.6941 0.1743 0.4899 +22061TIP3 H221576 7.990 4.417 9.575 -0.5964 -0.2584 0.8425 +22062TIP3 OH221577 10.901 7.221 21.644 0.1111 0.5295 0.5284 +22062TIP3 H121578 10.873 7.300 21.599 -1.2271 -0.1566 0.0895 +22062TIP3 H221579 10.870 7.232 21.734 -0.0741 0.5147 0.4675 +22063TIP3 OH221580 9.754 6.124 12.520 -0.3212 1.0495 -0.7604 +22063TIP3 H121581 9.754 6.077 12.603 -0.8510 1.9311 -0.2426 +22063TIP3 H221582 9.672 6.100 12.478 0.0766 0.3822 -1.1633 +22064TIP3 OH221583 0.507 10.626 20.396 0.4541 0.1532 -0.3571 +22064TIP3 H121584 0.506 10.573 20.476 -1.7277 -0.6934 -0.8723 +22064TIP3 H221585 0.600 10.637 20.376 1.1106 0.8046 2.5153 +22065TIP3 OH221586 5.022 4.500 0.927 -0.7580 0.0438 -0.4424 +22065TIP3 H121587 5.060 4.509 0.839 1.7801 0.5168 0.6008 +22065TIP3 H221588 5.080 4.552 0.983 -1.3874 -1.4952 1.7517 +22066TIP3 OH221589 4.691 10.413 0.797 -0.2657 0.0765 -0.3886 +22066TIP3 H121590 4.599 10.423 0.771 -0.4373 -0.8808 -0.1813 +22066TIP3 H221591 4.730 10.499 0.779 -1.2357 0.5495 -0.3365 +22067TIP3 OH221592 3.027 8.441 12.661 0.0002 0.5151 0.4288 +22067TIP3 H121593 2.949 8.398 12.627 0.8827 -0.3054 -0.6617 +22067TIP3 H221594 2.997 8.489 12.738 -1.6934 0.7545 -0.3307 +22068TIP3 OH221595 2.245 6.798 9.449 0.2363 0.2569 -0.0148 +22068TIP3 H121596 2.193 6.759 9.519 -3.6569 0.6909 -2.3644 +22068TIP3 H221597 2.252 6.890 9.472 -0.0627 0.1943 0.3428 +22069TIP3 OH221598 1.285 2.751 23.329 0.3158 0.6753 -0.2178 +22069TIP3 H121599 1.326 2.835 23.313 0.2763 0.8997 0.8304 +22069TIP3 H221600 1.347 2.702 23.382 0.0429 0.2959 -0.2348 +22070TIP3 OH221601 7.480 9.169 3.177 0.0910 -0.0378 -0.6085 +22070TIP3 H121602 7.417 9.102 3.204 2.3373 -1.4201 1.7069 +22070TIP3 H221603 7.442 9.251 3.208 -0.2067 -0.9328 1.5920 +22071TIP3 OH221604 0.185 2.931 8.872 -0.1094 -0.7500 -1.0313 +22071TIP3 H121605 0.194 2.947 8.966 -2.0278 -0.6077 -0.8445 +22071TIP3 H221606 0.138 3.008 8.839 -0.4492 -1.3230 -1.9137 +22072TIP3 OH221607 4.871 2.617 3.594 0.3224 -0.6974 0.0877 +22072TIP3 H121608 4.812 2.554 3.552 2.0460 -1.1997 -1.7765 +22072TIP3 H221609 4.882 2.585 3.683 -0.9595 -1.4927 -0.0202 +22073TIP3 OH221610 1.391 9.970 4.047 0.1644 -0.2602 -0.2783 +22073TIP3 H121611 1.421 10.056 4.075 0.4194 0.0716 -1.5194 +22073TIP3 H221612 1.403 9.914 4.124 1.4907 0.4489 0.0514 +22074TIP3 OH221613 3.416 1.608 21.446 0.2160 0.4272 0.3716 +22074TIP3 H121614 3.423 1.679 21.382 0.3469 0.8047 0.7937 +22074TIP3 H221615 3.322 1.596 21.459 0.1919 0.4389 0.2077 +22075TIP3 OH221616 7.713 8.308 22.873 -0.0581 0.4600 0.4823 +22075TIP3 H121617 7.772 8.269 22.938 0.1171 -1.5539 -0.7916 +22075TIP3 H221618 7.694 8.236 22.813 -0.1021 2.2827 -1.7848 +22076TIP3 OH221619 7.432 4.974 8.096 0.3253 -0.7338 -0.2867 +22076TIP3 H121620 7.469 4.939 8.016 0.2789 -0.6370 -0.3508 +22076TIP3 H221621 7.453 4.909 8.163 -0.1670 -1.1145 -0.4958 +22077TIP3 OH221622 6.485 10.730 21.888 0.0739 -0.0303 -0.2506 +22077TIP3 H121623 6.527 10.724 21.974 -0.3928 1.3212 0.1104 +22077TIP3 H221624 6.544 10.784 21.836 -0.4812 0.6229 -0.2131 +22078TIP3 OH221625 5.848 7.286 3.430 -0.0055 0.0214 0.4297 +22078TIP3 H121626 5.885 7.347 3.494 2.0953 -0.4943 -0.2013 +22078TIP3 H221627 5.910 7.213 3.428 -0.3434 -0.2871 -1.6786 +22079TIP3 OH221628 0.395 10.021 10.711 -0.2066 0.1051 -0.2506 +22079TIP3 H121629 0.429 9.975 10.634 -0.1002 -1.5938 0.7651 +22079TIP3 H221630 0.472 10.042 10.763 -0.2016 1.9617 -0.9257 +22080TIP3 OH221631 2.249 4.488 12.431 -0.0143 -0.8335 0.0287 +22080TIP3 H121632 2.239 4.416 12.493 -0.2884 -0.0906 0.8743 +22080TIP3 H221633 2.215 4.565 12.477 -2.2907 -0.6147 -1.7995 +22081TIP3 OH221634 10.383 3.864 1.260 0.1719 0.3094 0.4950 +22081TIP3 H121635 10.450 3.832 1.200 -0.8624 -0.5098 -0.2679 +22081TIP3 H221636 10.352 3.945 1.221 1.7340 1.5215 1.6409 +22082TIP3 OH221637 4.695 4.463 19.883 0.3989 0.0842 -0.8403 +22082TIP3 H121638 4.665 4.391 19.939 1.0699 0.6421 0.2737 +22082TIP3 H221639 4.790 4.462 19.893 0.3848 1.4215 -0.4115 +22083TIP3 OH221640 8.799 6.210 0.200 -0.6695 0.1386 0.0957 +22083TIP3 H121641 8.762 6.143 0.142 0.3358 -1.1979 0.9295 +22083TIP3 H221642 8.778 6.293 0.158 1.0903 -0.7983 -2.8493 +22084TIP3 OH221643 10.166 11.018 0.497 -0.6515 0.0264 -0.2083 +22084TIP3 H121644 10.208 10.933 0.510 0.5829 0.5205 -0.7761 +22084TIP3 H221645 10.196 11.071 0.571 -0.4453 0.3268 -0.5076 +22085TIP3 OH221646 11.671 8.564 21.580 0.4043 0.6277 0.7059 +22085TIP3 H121647 11.625 8.540 21.500 -0.6974 0.2881 1.4240 +22085TIP3 H221648 11.603 8.594 21.640 1.2729 1.4455 1.3332 +22086TIP3 OH221649 7.557 2.104 13.364 -1.0226 -0.1303 0.1943 +22086TIP3 H121650 7.575 2.189 13.325 1.6716 0.4516 2.3626 +22086TIP3 H221651 7.503 2.124 13.441 -0.0866 -0.2783 0.9115 +22087TIP3 OH221652 9.358 4.089 21.360 -0.3501 0.8280 0.8241 +22087TIP3 H121653 9.369 4.003 21.319 -2.8005 -0.3506 2.4606 +22087TIP3 H221654 9.447 4.125 21.362 0.7038 -1.4806 -0.2470 +22088TIP3 OH221655 9.086 9.002 10.871 -0.3192 -0.5400 -0.2171 +22088TIP3 H121656 9.021 8.949 10.917 -1.2422 -0.1317 -1.0136 +22088TIP3 H221657 9.149 9.026 10.939 -1.5507 -0.0782 0.8081 +22089TIP3 OH221658 9.773 2.106 21.384 0.5033 0.0003 -0.0408 +22089TIP3 H121659 9.728 2.021 21.381 1.7713 -0.7446 0.8500 +22089TIP3 H221660 9.852 2.092 21.333 0.9125 0.5235 0.4464 +22090TIP3 OH221661 8.783 10.222 14.744 -0.3350 -0.3913 -0.1438 +22090TIP3 H121662 8.761 10.315 14.756 -0.7614 -0.5845 0.6914 +22090TIP3 H221663 8.804 10.214 14.651 -0.5196 0.4982 -0.2737 +22091TIP3 OH221664 10.082 2.522 0.084 0.1906 -0.4070 -0.0187 +22091TIP3 H121665 10.088 2.559 0.172 -0.5619 1.1167 -0.5761 +22091TIP3 H221666 10.166 2.477 0.071 0.6639 0.1000 1.1426 +22092TIP3 OH221667 1.791 3.106 3.626 -0.6350 -0.1793 -0.2734 +22092TIP3 H121668 1.860 3.067 3.572 -0.5075 -1.7180 0.9213 +22092TIP3 H221669 1.838 3.150 3.697 -0.7758 2.3512 -1.6386 +22093TIP3 OH221670 9.494 1.238 1.962 0.9450 -0.1959 -0.1157 +22093TIP3 H121671 9.473 1.149 1.989 0.2709 -0.2109 -0.6767 +22093TIP3 H221672 9.448 1.294 2.025 1.4645 -0.2408 0.3073 +22094TIP3 OH221673 5.726 10.323 8.555 -0.0731 0.0805 -0.0668 +22094TIP3 H121674 5.719 10.265 8.631 1.4316 0.9750 0.8057 +22094TIP3 H221675 5.665 10.395 8.575 -0.1019 0.0319 0.0213 +22095TIP3 OH221676 5.694 8.116 2.147 -0.2705 -0.6555 0.5262 +22095TIP3 H121677 5.683 8.038 2.201 2.5493 -1.4892 0.0493 +22095TIP3 H221678 5.726 8.183 2.208 3.9054 -1.8771 -0.0582 +22096TIP3 OH221679 8.850 1.008 14.729 0.4161 0.4961 -0.0260 +22096TIP3 H121680 8.866 0.997 14.822 1.2086 1.5289 -0.0293 +22096TIP3 H221681 8.927 0.969 14.686 -0.5837 -1.2560 -0.3246 +22097TIP3 OH221682 6.747 4.693 22.923 -0.1150 -0.1663 -0.4076 +22097TIP3 H121683 6.829 4.742 22.922 -0.3244 0.2046 -1.8008 +22097TIP3 H221684 6.774 4.602 22.935 0.3986 0.0859 0.4292 +22098TIP3 OH221685 11.183 2.408 9.457 -0.9006 -0.2536 0.1999 +22098TIP3 H121686 11.113 2.437 9.515 1.1255 1.2757 2.0138 +22098TIP3 H221687 11.228 2.339 9.506 -0.7838 -0.8716 -0.7385 +22099TIP3 OH221688 9.541 5.075 3.340 -0.0539 -0.3830 0.2849 +22099TIP3 H121689 9.547 4.989 3.380 1.2564 -1.0075 -1.1480 +22099TIP3 H221690 9.587 5.133 3.401 0.0164 -0.9005 0.7326 +22100TIP3 OH221691 9.845 2.180 21.645 0.9888 0.6735 -0.4881 +22100TIP3 H121692 9.816 2.157 21.557 -0.2085 -0.5835 0.1954 +22100TIP3 H221693 9.884 2.267 21.636 0.5497 0.7255 -2.1726 +22101TIP3 OH221694 3.661 4.226 2.821 0.0008 0.4093 -0.3317 +22101TIP3 H121695 3.583 4.195 2.868 0.3977 -1.4902 -0.8408 +22101TIP3 H221696 3.642 4.318 2.802 -3.0859 -0.4506 -2.2412 +22102TIP3 OH221697 8.889 2.677 19.765 0.2313 0.4785 0.6552 +22102TIP3 H121698 8.902 2.732 19.688 0.5243 -1.3576 -0.6586 +22102TIP3 H221699 8.972 2.680 19.812 1.2962 -1.1169 -0.9890 +22103TIP3 OH221700 9.356 9.167 3.515 0.1588 -0.1991 0.1451 +22103TIP3 H121701 9.396 9.143 3.432 0.8199 1.7344 -0.1352 +22103TIP3 H221702 9.365 9.089 3.570 -2.6046 -2.5204 -2.3258 +22104TIP3 OH221703 11.463 10.047 2.363 0.0722 -0.2301 -0.1346 +22104TIP3 H121704 11.396 9.979 2.353 -1.4704 1.0294 1.1567 +22104TIP3 H221705 11.546 9.999 2.361 -0.8038 -1.8238 -1.9565 +22105TIP3 OH221706 11.101 2.000 20.213 -1.1133 -0.4954 0.2485 +22105TIP3 H121707 11.116 1.982 20.120 0.4436 0.5007 0.2730 +22105TIP3 H221708 11.007 1.987 20.225 -1.3106 -0.8279 -1.4212 +22106TIP3 OH221709 10.014 5.409 2.789 0.3251 0.0503 0.3057 +22106TIP3 H121710 10.058 5.347 2.846 1.5569 -0.3593 -1.0254 +22106TIP3 H221711 10.078 5.427 2.719 -0.9994 0.7482 -0.7799 +22107TIP3 OH221712 9.893 9.785 1.558 -0.0764 -0.0502 0.2631 +22107TIP3 H121713 9.809 9.737 1.556 -0.2564 0.2544 -1.5863 +22107TIP3 H221714 9.957 9.721 1.529 -0.2738 0.6598 -1.9403 +22108TIP3 OH221715 5.894 1.985 21.282 -0.6956 0.7216 -0.0248 +22108TIP3 H121716 5.961 1.967 21.216 1.2602 2.1268 1.4271 +22108TIP3 H221717 5.819 2.018 21.233 -1.1617 -2.7177 -1.8944 +22109TIP3 OH221718 5.355 6.762 20.398 0.1488 0.5876 0.5706 +22109TIP3 H121719 5.273 6.777 20.446 0.1119 2.4221 0.0025 +22109TIP3 H221720 5.420 6.813 20.446 0.5608 0.6459 -0.0478 +22110TIP3 OH221721 4.314 6.966 21.304 -0.9884 -0.1414 0.1172 +22110TIP3 H121722 4.338 6.891 21.357 -0.9035 0.1400 0.4805 +22110TIP3 H221723 4.250 6.933 21.242 -0.5614 -0.6321 -0.0675 +22111TIP3 OH221724 8.522 5.128 4.670 0.2586 -0.2756 0.4155 +22111TIP3 H121725 8.519 5.210 4.718 -1.0522 1.0885 -1.8334 +22111TIP3 H221726 8.610 5.125 4.633 0.6851 -0.4743 1.4190 +22112TIP3 OH221727 11.075 3.155 8.477 0.1264 0.0383 0.6071 +22112TIP3 H121728 11.040 3.182 8.392 2.7931 1.2067 -0.2046 +22112TIP3 H221729 11.109 3.235 8.515 0.9050 -0.8482 1.8313 +22113TIP3 OH221730 10.409 3.811 9.380 -0.0785 -0.2353 -0.3639 +22113TIP3 H121731 10.347 3.739 9.387 1.3013 -1.4604 -0.2223 +22113TIP3 H221732 10.405 3.838 9.289 -0.2005 -0.8688 -0.5502 +22114TIP3 OH221733 9.823 7.901 23.131 -0.5653 -0.9037 -0.3998 +22114TIP3 H121734 9.815 7.860 23.045 2.4660 1.6128 -2.1325 +22114TIP3 H221735 9.898 7.858 23.171 -0.1545 -0.1510 -0.3285 +22115TIP3 OH221736 1.415 7.424 1.007 -0.4416 0.2147 -0.1880 +22115TIP3 H121737 1.455 7.337 1.002 1.5183 1.0797 -0.7469 +22115TIP3 H221738 1.446 7.460 1.090 0.3599 1.0751 -0.8429 +22116TIP3 OH221739 2.912 11.250 23.244 -0.0754 0.3349 0.2920 +22116TIP3 H121740 2.858 11.270 23.320 -0.8087 -0.3399 -0.0309 +22116TIP3 H221741 2.944 11.161 23.261 0.3834 0.4755 0.1669 +22117TIP3 OH221742 10.434 8.807 23.307 0.0043 -0.5125 0.3089 +22117TIP3 H121743 10.371 8.827 23.238 0.1509 -0.9801 0.0344 +22117TIP3 H221744 10.396 8.732 23.353 -0.4693 0.2723 1.2380 +22118TIP3 OH221745 7.650 5.664 3.366 0.0993 0.1997 -0.0931 +22118TIP3 H121746 7.738 5.661 3.402 0.8722 1.5754 -1.7485 +22118TIP3 H221747 7.630 5.573 3.343 1.1789 -0.0956 0.0904 +22119TIP3 OH221748 10.849 2.934 19.763 -0.5171 -0.4795 -0.1619 +22119TIP3 H121749 10.793 2.991 19.711 1.9025 1.5347 -0.7326 +22119TIP3 H221750 10.908 2.894 19.699 0.5134 -0.3813 0.7132 +22120TIP3 OH221751 2.745 2.023 0.441 -0.0692 0.0557 0.0835 +22120TIP3 H121752 2.809 2.065 0.383 0.2975 -1.3434 -0.5719 +22120TIP3 H221753 2.705 1.955 0.386 -1.3158 0.1678 0.8254 +22121TIP3 OH221754 7.531 6.138 23.254 -0.1128 0.0544 -0.4059 +22121TIP3 H121755 7.519 6.232 23.271 -0.0029 -0.3017 2.1447 +22121TIP3 H221756 7.479 6.095 23.322 0.0740 -1.7559 -1.3352 +22122TIP3 OH221757 4.384 10.141 22.839 0.2806 0.0531 0.2435 +22122TIP3 H121758 4.449 10.156 22.771 -0.7320 0.9756 -0.5609 +22122TIP3 H221759 4.431 10.156 22.921 1.3950 -0.5968 -0.2526 +22123TIP3 OH221760 5.487 2.428 8.673 0.0333 -0.4214 0.4215 +22123TIP3 H121761 5.443 2.451 8.755 -0.8571 0.9406 -0.3803 +22123TIP3 H221762 5.417 2.433 8.607 0.6298 -1.9248 -0.3795 +22124TIP3 OH221763 4.034 1.063 9.449 -0.1639 0.4919 -0.4405 +22124TIP3 H121764 3.959 1.119 9.468 -0.3566 0.1973 -0.3277 +22124TIP3 H221765 4.003 1.005 9.380 0.9323 2.4308 -2.7071 +22125TIP3 OH221766 0.781 9.383 2.725 -0.1247 -0.4342 -0.3201 +22125TIP3 H121767 0.856 9.399 2.783 -0.5825 -2.7532 1.0259 +22125TIP3 H221768 0.818 9.332 2.652 -0.2095 -0.7289 -0.1580 +22126TIP3 OH221769 11.642 9.455 4.142 0.3186 0.8594 -0.3477 +22126TIP3 H121770 11.649 9.541 4.099 -0.5034 1.0420 -0.1366 +22126TIP3 H221771 11.724 9.411 4.120 -0.0763 0.9249 -2.1743 +22127TIP3 OH221772 11.624 9.286 20.746 -0.0527 -0.0998 -0.1969 +22127TIP3 H121773 11.603 9.306 20.655 -1.8100 1.0437 0.4079 +22127TIP3 H221774 11.561 9.336 20.797 0.6791 -0.9648 1.6631 +22128TIP3 OH221775 4.306 8.055 2.129 0.3617 -0.0486 -0.0263 +22128TIP3 H121776 4.376 8.106 2.088 1.0409 -3.0619 -3.1217 +22128TIP3 H221777 4.264 8.010 2.055 -3.7106 0.1621 1.8988 +22129TIP3 OH221778 8.899 4.078 9.215 -0.0770 -0.1946 0.5229 +22129TIP3 H121779 8.930 3.994 9.181 -0.0088 -0.1878 0.5672 +22129TIP3 H221780 8.885 4.131 9.137 1.1292 0.1892 0.5376 +22130TIP3 OH221781 4.877 7.353 21.852 0.3437 0.2086 -0.3378 +22130TIP3 H121782 4.828 7.420 21.899 -0.2678 0.1784 -0.9208 +22130TIP3 H221783 4.812 7.307 21.799 1.1448 0.8854 -1.9742 +22131TIP3 OH221784 1.488 5.022 23.279 0.2520 0.3817 0.5526 +22131TIP3 H121785 1.537 4.979 23.209 0.9219 1.5616 0.2663 +22131TIP3 H221786 1.523 4.984 23.359 0.7626 0.3297 0.3072 +22132TIP3 OH221787 9.572 9.241 20.581 -0.7307 0.2529 0.4693 +22132TIP3 H121788 9.551 9.175 20.515 1.6160 0.0386 -0.1572 +22132TIP3 H221789 9.583 9.191 20.662 0.0039 -0.0119 0.2182 +22133TIP3 OH221790 7.267 4.172 0.811 0.0101 -0.5378 0.3445 +22133TIP3 H121791 7.363 4.168 0.803 0.0477 -1.4067 0.9953 +22133TIP3 H221792 7.235 4.113 0.742 0.0062 -1.2147 0.9074 +22134TIP3 OH221793 7.834 0.577 21.169 0.2125 -0.0309 0.1259 +22134TIP3 H121794 7.818 0.490 21.205 -0.8186 0.2743 0.4374 +22134TIP3 H221795 7.928 0.579 21.151 0.0494 -1.7080 -1.1968 +22135TIP3 OH221796 5.822 4.386 1.291 -0.2623 -0.2739 -0.0581 +22135TIP3 H121797 5.859 4.357 1.374 -0.6600 0.9067 0.5528 +22135TIP3 H221798 5.737 4.422 1.314 -1.0828 -1.3874 -1.2114 +22136TIP3 OH221799 8.205 5.202 5.171 -0.3386 0.7296 0.8021 +22136TIP3 H121800 8.234 5.209 5.080 1.6100 0.8013 1.3749 +22136TIP3 H221801 8.135 5.137 5.169 1.1853 -1.0050 -0.4754 +22137TIP3 OH221802 2.106 4.992 0.153 -0.1945 -0.2898 -0.3450 +22137TIP3 H121803 2.016 4.978 0.179 -0.4442 0.1101 -0.9614 +22137TIP3 H221804 2.145 5.041 0.225 -0.4413 -0.5514 -0.0333 +22138TIP3 OH221805 9.873 1.854 21.247 -0.5449 -0.7837 0.1714 +22138TIP3 H121806 9.954 1.860 21.297 0.1226 -2.6389 -0.6037 +22138TIP3 H221807 9.888 1.909 21.170 0.2717 -1.6517 -0.3109 +22139TIP3 OH221808 5.417 2.546 14.220 -0.3906 -0.1775 0.8089 +22139TIP3 H121809 5.443 2.563 14.310 -0.6158 -0.8585 1.0112 +22139TIP3 H221810 5.486 2.586 14.167 -0.2367 0.1953 1.2765 +22140TIP3 OH221811 3.978 3.469 2.902 0.4493 -0.1649 0.1174 +22140TIP3 H121812 4.003 3.378 2.912 -0.8979 -0.6023 -0.2862 +22140TIP3 H221813 3.906 3.482 2.964 1.1866 0.8621 0.7887 +22141TIP3 OH221814 7.205 3.988 0.588 -0.1011 0.3817 -0.1031 +22141TIP3 H121815 7.203 3.893 0.583 -0.8097 0.3007 1.2799 +22141TIP3 H221816 7.139 4.017 0.524 0.3423 -0.0207 -0.7583 +22142TIP3 OH221817 6.455 6.078 5.338 0.5361 0.2129 0.2908 +22142TIP3 H121818 6.393 6.151 5.344 0.4901 0.2280 -0.3273 +22142TIP3 H221819 6.423 6.025 5.264 0.1776 -0.8071 1.1478 +22143TIP3 OH221820 10.770 5.878 0.211 0.1658 0.0384 -0.3969 +22143TIP3 H121821 10.728 5.910 0.291 1.4519 -0.6585 0.5945 +22143TIP3 H221822 10.749 5.944 0.145 -0.6383 0.8113 0.5940 +22144TIP3 OH221823 5.993 1.130 3.011 1.0750 -0.1982 0.2332 +22144TIP3 H121824 5.905 1.167 3.016 1.0987 0.0366 -0.8606 +22144TIP3 H221825 6.048 1.193 3.057 0.5733 -0.7130 1.5701 +22145TIP3 OH221826 7.013 9.146 2.344 0.4156 0.4016 0.6405 +22145TIP3 H121827 7.072 9.107 2.280 0.8235 -2.0988 2.3818 +22145TIP3 H221828 7.050 9.232 2.362 1.6493 0.1877 -0.6901 +22146TIP3 OH221829 3.762 5.297 21.720 0.1439 0.0066 -0.6887 +22146TIP3 H121830 3.681 5.293 21.670 -0.6786 -0.1076 0.5895 +22146TIP3 H221831 3.792 5.387 21.712 -0.6449 0.3068 -0.3961 +22147TIP3 OH221832 1.957 2.932 3.487 -0.2611 0.2360 -0.2817 +22147TIP3 H121833 2.006 2.935 3.405 -0.9114 -0.2121 -0.6994 +22147TIP3 H221834 1.955 2.839 3.510 1.8073 0.5393 1.4270 +22148TIP3 OH221835 1.805 4.154 19.283 -0.0791 -0.0768 0.3016 +22148TIP3 H121836 1.796 4.064 19.252 -0.4400 -0.3502 1.1867 +22148TIP3 H221837 1.823 4.204 19.203 -1.7537 -0.6484 -0.5060 +22149TIP3 OH221838 7.942 1.827 0.564 0.4230 0.2063 -0.1930 +22149TIP3 H121839 7.924 1.903 0.619 1.2263 1.2051 -1.2429 +22149TIP3 H221840 7.875 1.832 0.495 0.2061 -0.3060 -0.0231 +22150TIP3 OH221841 0.096 1.673 0.113 0.1245 -0.3330 -0.1276 +22150TIP3 H121842 0.134 1.759 0.095 2.3681 -1.5056 -1.5931 +22150TIP3 H221843 0.031 1.689 0.181 -0.4895 2.7016 -1.2624 +22151TIP3 OH221844 0.366 10.409 2.518 0.3999 0.4980 0.2450 +22151TIP3 H121845 0.272 10.392 2.526 0.8756 -1.2307 3.7360 +22151TIP3 H221846 0.371 10.502 2.495 -2.0867 0.1241 -2.5879 +22152TIP3 OH221847 3.530 3.118 23.426 -0.0640 0.5388 -0.2135 +22152TIP3 H121848 3.458 3.168 23.462 -0.5551 -0.1253 -0.2612 +22152TIP3 H221849 3.582 3.091 23.502 -1.4040 -1.3382 0.1062 +22153TIP3 OH221850 9.172 1.424 3.631 -0.1561 -0.3394 0.5343 +22153TIP3 H121851 9.104 1.491 3.643 1.0173 1.1377 -0.6190 +22153TIP3 H221852 9.124 1.344 3.612 -1.6336 0.9469 -1.6300 +22154TIP3 OH221853 11.363 7.882 22.076 0.1242 0.1073 -1.0914 +22154TIP3 H121854 11.346 7.946 22.146 0.5185 -1.3135 0.3532 +22154TIP3 H221855 11.279 7.839 22.063 0.4212 -0.7126 -0.3547 +22155TIP3 OH221856 3.705 7.857 3.460 -0.7106 0.0471 -0.8669 +22155TIP3 H121857 3.674 7.816 3.380 -0.7498 -2.0956 0.1757 +22155TIP3 H221858 3.766 7.794 3.498 0.2078 1.5061 0.2323 +22156TIP3 OH221859 3.029 3.401 1.684 -0.0672 -0.4212 -0.3358 +22156TIP3 H121860 2.961 3.393 1.751 2.6743 -1.6829 2.5578 +22156TIP3 H221861 3.014 3.488 1.647 -2.8001 -0.3631 0.6006 +22157TIP3 OH221862 7.893 4.419 22.742 0.0127 -0.0191 0.0797 +22157TIP3 H121863 7.840 4.402 22.664 0.6303 -0.8828 -0.1616 +22157TIP3 H221864 7.849 4.370 22.812 -0.7484 1.0451 0.3740 +22158TIP3 OH221865 3.971 4.285 21.956 -0.0257 -0.1713 -0.2956 +22158TIP3 H121866 3.882 4.312 21.979 -0.5545 -0.8908 -1.4331 +22158TIP3 H221867 4.021 4.367 21.954 -0.5606 0.1979 0.7112 +22159TIP3 OH221868 7.409 7.030 0.969 -0.9716 0.1508 0.0406 +22159TIP3 H121869 7.382 7.087 1.041 0.6051 -0.3802 1.1094 +22159TIP3 H221870 7.471 6.969 1.009 0.3688 0.1740 -1.8875 +22160TIP3 OH221871 10.424 11.124 9.765 0.0544 0.3267 -0.2143 +22160TIP3 H121872 10.347 11.091 9.719 0.1117 -0.6417 0.3642 +22160TIP3 H221873 10.475 11.046 9.786 0.9027 0.9136 -0.0707 +22161TIP3 OH221874 2.250 8.361 19.198 -0.3248 -0.1141 -0.1302 +22161TIP3 H121875 2.344 8.350 19.189 -0.5105 -0.8273 -1.4106 +22161TIP3 H221876 2.222 8.284 19.249 -0.1835 0.3001 0.5934 +22162TIP3 OH221877 9.459 8.226 22.827 -0.0194 0.0584 0.8427 +22162TIP3 H121878 9.475 8.133 22.842 0.0040 -0.0192 0.3553 +22162TIP3 H221879 9.520 8.271 22.886 2.9729 -0.2042 -1.7741 +22163TIP3 OH221880 6.019 2.405 21.935 0.1392 -0.3943 -0.0872 +22163TIP3 H121881 5.950 2.471 21.940 0.3510 0.2026 -3.0774 +22163TIP3 H221882 6.008 2.353 22.014 -3.1805 0.2000 -0.0105 +22164TIP3 OH221883 5.057 0.743 20.863 -0.2310 0.2204 -0.3514 +22164TIP3 H121884 4.966 0.719 20.884 -0.0053 -0.6621 -0.3464 +22164TIP3 H221885 5.110 0.672 20.900 0.4158 0.3843 -0.9346 +22165TIP3 OH221886 0.324 1.700 9.321 0.4988 0.2739 -0.2991 +22165TIP3 H121887 0.253 1.673 9.379 1.0765 1.7135 1.1408 +22165TIP3 H221888 0.403 1.693 9.374 0.9677 2.2318 -0.6538 +22166TIP3 OH221889 10.337 3.169 1.850 0.3978 -0.4287 0.7847 +22166TIP3 H121890 10.339 3.257 1.813 -0.9136 -0.2852 1.0096 +22166TIP3 H221891 10.413 3.125 1.810 0.8961 0.6900 0.4380 +22167TIP3 OH221892 7.360 5.071 11.647 0.5037 0.0129 0.3370 +22167TIP3 H121893 7.316 5.076 11.563 2.5719 1.7793 -0.7243 +22167TIP3 H221894 7.363 4.977 11.667 0.5460 -0.5040 -1.8921 +22168TIP3 OH221895 7.641 10.444 3.897 -0.2517 -0.2564 0.2115 +22168TIP3 H121896 7.562 10.407 3.936 -0.3458 -1.2411 -0.8522 +22168TIP3 H221897 7.709 10.430 3.963 -0.9397 0.5985 1.1330 +22169TIP3 OH221898 1.971 5.901 1.593 -0.3390 -0.0921 0.2221 +22169TIP3 H121899 2.030 5.949 1.535 0.8354 -0.9184 0.6888 +22169TIP3 H221900 1.918 5.848 1.533 -3.2229 3.2518 -0.4942 +22170TIP3 OH221901 3.727 4.332 2.237 0.1588 0.3619 -0.2257 +22170TIP3 H121902 3.634 4.332 2.259 0.0196 1.3791 -0.7285 +22170TIP3 H221903 3.747 4.240 2.219 -0.4360 -0.0600 1.1032 +22171TIP3 OH221904 10.456 6.885 12.125 -0.4390 0.1401 0.2880 +22171TIP3 H121905 10.471 6.834 12.204 1.0521 -2.0018 -1.2552 +22171TIP3 H221906 10.437 6.820 12.057 0.1056 1.7401 -1.5075 +22172TIP3 OH221907 2.310 8.067 21.253 0.4612 0.0024 -0.2649 +22172TIP3 H121908 2.276 8.140 21.201 -1.0244 -0.7441 -0.3893 +22172TIP3 H221909 2.342 8.005 21.188 0.8636 0.1304 -0.1902 +22173TIP3 OH221910 8.855 1.902 22.708 -0.1372 0.1402 0.5653 +22173TIP3 H121911 8.836 1.815 22.744 -2.5690 0.8152 1.1612 +22173TIP3 H221912 8.860 1.889 22.614 0.1851 -0.7533 0.6996 +22174TIP3 OH221913 1.883 8.909 2.925 0.5632 -0.1376 -0.0299 +22174TIP3 H121914 1.935 8.829 2.917 0.5823 -0.1230 -0.0510 +22174TIP3 H221915 1.793 8.878 2.938 0.8502 -0.2183 2.2228 +22175TIP3 OH221916 -0.027 10.121 0.967 -0.5449 -0.0902 0.5610 +22175TIP3 H121917 0.043 10.184 0.949 -0.1863 0.3190 3.0142 +22175TIP3 H221918 0.010 10.064 1.035 -1.8533 -1.2251 0.3556 +22176TIP3 OH221919 2.280 11.025 19.297 -0.1602 -0.3248 -0.2364 +22176TIP3 H121920 2.323 11.105 19.267 1.3144 -0.5551 1.1083 +22176TIP3 H221921 2.205 11.015 19.239 -0.3646 2.0000 -0.4888 +22177TIP3 OH221922 5.444 2.092 0.093 0.4355 -0.2093 0.1996 +22177TIP3 H121923 5.430 2.069 0.185 -0.0317 0.6193 0.3463 +22177TIP3 H221924 5.539 2.086 0.081 0.4467 -0.8873 0.5726 +22178TIP3 OH221925 6.273 9.399 0.133 0.0237 -0.0482 0.7070 +22178TIP3 H121926 6.182 9.404 0.162 -0.3791 -0.6949 -0.3481 +22178TIP3 H221927 6.302 9.312 0.159 0.7416 0.5761 2.0785 +22179TIP3 OH221928 5.520 7.876 21.790 0.1352 0.3228 -0.0905 +22179TIP3 H121929 5.532 7.791 21.833 0.7385 1.8727 3.1510 +22179TIP3 H221930 5.576 7.871 21.713 1.0571 -1.8329 0.6161 +22180TIP3 OH221931 2.971 8.293 19.006 0.1969 0.4916 -0.0078 +22180TIP3 H121932 2.889 8.285 19.056 0.7410 -0.1287 0.8079 +22180TIP3 H221933 3.019 8.363 19.050 1.2821 -0.9680 1.2601 +22181TIP3 OH221934 0.360 2.611 3.013 -0.1918 -0.2469 0.7497 +22181TIP3 H121935 0.273 2.650 3.023 0.2123 0.2230 2.7828 +22181TIP3 H221936 0.410 2.678 2.966 -1.1886 -1.0301 -1.6187 +22182TIP3 OH221937 5.402 8.436 21.654 -0.4381 0.4673 0.1332 +22182TIP3 H121938 5.359 8.489 21.722 1.0870 0.7879 0.8990 +22182TIP3 H221939 5.488 8.476 21.644 0.4017 -1.2749 0.0229 +22183TIP3 OH221940 0.783 7.973 19.937 -0.0994 -0.0110 -0.2160 +22183TIP3 H121941 0.757 8.059 19.906 -1.4563 -0.6838 -1.0344 +22183TIP3 H221942 0.760 7.973 20.030 -0.4744 0.3665 -0.3054 +22184TIP3 OH221943 7.253 9.029 21.775 0.4750 0.2592 -0.1515 +22184TIP3 H121944 7.242 9.084 21.698 -0.5948 0.5404 0.1957 +22184TIP3 H221945 7.248 8.939 21.741 0.8901 0.3744 -0.5246 +22185TIP3 OH221946 4.768 4.747 2.811 -0.3146 -0.8046 0.4869 +22185TIP3 H121947 4.810 4.779 2.890 -1.6471 -1.9430 1.7138 +22185TIP3 H221948 4.683 4.715 2.840 -0.1338 -2.9257 -1.0970 +22186TIP3 OH221949 10.520 2.982 3.430 0.2403 -0.1612 -0.0817 +22186TIP3 H121950 10.474 3.033 3.497 1.6798 -0.3824 1.1080 +22186TIP3 H221951 10.473 3.003 3.349 0.2159 2.3699 0.5044 +22187TIP3 OH221952 4.624 6.176 19.829 -0.2492 -0.2770 -0.2006 +22187TIP3 H121953 4.688 6.154 19.896 1.7811 1.0662 -1.6023 +22187TIP3 H221954 4.570 6.244 19.869 1.8030 1.5056 -0.2837 +22188TIP3 OH221955 6.663 9.587 2.247 -0.0667 0.1956 -0.5982 +22188TIP3 H121956 6.726 9.518 2.226 -0.7032 -0.3955 -0.5715 +22188TIP3 H221957 6.717 9.657 2.283 0.5680 -0.3461 -0.4684 +22189TIP3 OH221958 0.517 3.778 20.000 -0.1506 0.1897 -0.6086 +22189TIP3 H121959 0.576 3.716 20.044 0.2473 1.1966 0.3326 +22189TIP3 H221960 0.453 3.723 19.955 -0.2721 -0.8937 0.8271 +22190TIP3 OH221961 6.676 4.855 1.723 0.9145 0.2860 -0.0811 +22190TIP3 H121962 6.662 4.761 1.733 1.3150 0.0040 -1.8066 +22190TIP3 H221963 6.588 4.892 1.716 0.7561 0.0624 0.6728 +22191TIP3 OH221964 4.893 0.674 2.016 -0.2511 0.3601 -0.4547 +22191TIP3 H121965 4.880 0.678 2.110 -2.2050 0.4408 -0.7009 +22191TIP3 H221966 4.934 0.588 2.001 0.6345 0.5938 0.4873 +22192TIP3 OH221967 2.550 8.847 23.071 -0.2190 0.2592 0.0315 +22192TIP3 H121968 2.543 8.752 23.082 -0.4359 0.2423 -0.2611 +22192TIP3 H221969 2.608 8.859 22.996 -0.3271 0.3568 -0.0359 +22193TIP3 OH221970 4.816 5.726 21.310 0.6774 -0.0581 0.3843 +22193TIP3 H121971 4.815 5.741 21.216 0.8263 2.8979 0.7548 +22193TIP3 H221972 4.894 5.773 21.341 0.5832 -0.8877 2.0027 +22194TIP3 OH221973 0.348 6.403 22.253 0.0486 -0.6704 0.6551 +22194TIP3 H121974 0.359 6.492 22.220 -2.7874 -0.4821 -0.0963 +22194TIP3 H221975 0.266 6.406 22.302 -0.4308 -2.9765 0.1120 +22195TIP3 OH221976 7.770 3.696 22.334 0.1684 -0.1761 -0.0130 +22195TIP3 H121977 7.714 3.626 22.300 0.3151 -0.1494 -0.3076 +22195TIP3 H221978 7.859 3.668 22.313 0.2239 0.1206 -0.1695 +22196TIP3 OH221979 0.201 3.540 2.095 -0.0193 0.3850 -0.3056 +22196TIP3 H121980 0.278 3.578 2.136 2.5829 -1.8647 -2.7072 +22196TIP3 H221981 0.130 3.557 2.157 2.5652 1.5895 2.5831 +22197TIP3 OH221982 7.427 0.162 22.017 -0.6679 -0.2908 0.1346 +22197TIP3 H121983 7.468 0.223 21.956 -0.1804 -1.3351 -0.6220 +22197TIP3 H221984 7.351 0.129 21.969 -1.3271 0.2215 0.8027 +22198TIP3 OH221985 7.118 0.026 22.525 -0.2750 -0.2733 0.0541 +22198TIP3 H121986 7.101 -0.015 22.610 -0.2081 0.4937 0.4384 +22198TIP3 H221987 7.117 0.120 22.542 1.1132 -0.1231 -0.5124 +22199TIP3 OH221988 4.277 6.187 2.564 0.6347 0.2232 -0.2279 +22199TIP3 H121989 4.281 6.091 2.562 0.7106 0.1956 0.7172 +22199TIP3 H221990 4.336 6.211 2.635 1.5243 1.0409 -1.2181 +22200TIP3 OH221991 4.918 5.989 22.813 0.2452 -0.4981 -0.2712 +22200TIP3 H121992 5.004 6.016 22.780 0.4686 -1.9605 -0.9871 +22200TIP3 H221993 4.865 6.068 22.810 1.3688 0.2707 -0.5055 +22201TIP3 OH221994 2.196 8.381 1.052 -0.5925 0.1625 -0.3653 +22201TIP3 H121995 2.163 8.291 1.051 -0.2141 -0.0626 1.7245 +22201TIP3 H221996 2.170 8.415 1.137 0.6526 1.4857 -0.4671 +22202TIP3 OH221997 6.222 0.794 22.180 -0.4740 0.0535 -0.0084 +22202TIP3 H121998 6.183 0.796 22.093 0.0557 -1.4885 -0.3151 +22202TIP3 H221999 6.309 0.755 22.166 -0.1605 0.3127 1.1266 +22203TIP3 OH222000 6.738 11.588 0.437 -0.4631 -0.6485 0.0655 +22203TIP3 H122001 6.661 11.605 0.493 0.4828 0.6102 1.0482 +22203TIP3 H222002 6.783 11.515 0.481 -0.0846 -0.1113 0.5862 +22204TIP3 OH222003 1.203 1.960 15.275 -0.4278 0.3289 0.5804 +22204TIP3 H122004 1.118 2.003 15.288 -0.4692 0.2768 0.4752 +22204TIP3 H222005 1.207 1.942 15.181 -0.1796 0.5873 0.5409 +22205TIP3 OH222006 4.011 6.085 19.773 -0.3041 0.3006 -0.2914 +22205TIP3 H122007 4.025 5.992 19.757 -1.5453 0.2046 -0.9156 +22205TIP3 H222008 3.975 6.119 19.691 -1.6621 0.9214 0.5265 +22206TIP3 OH222009 0.409 10.174 21.922 0.2317 -0.3638 -0.4721 +22206TIP3 H122010 0.454 10.091 21.911 0.1367 -0.3907 -0.6467 +22206TIP3 H222011 0.376 10.172 22.012 3.2134 0.9255 0.7911 +22207TIP3 OH222012 7.152 6.223 0.671 0.0481 -0.4597 1.0859 +22207TIP3 H122013 7.095 6.269 0.733 2.6606 1.1888 2.4281 +22207TIP3 H222014 7.196 6.157 0.724 0.5887 -0.6203 0.4483 +22208TIP3 OH222015 9.703 7.297 3.845 -0.7669 -0.4112 -0.1026 +22208TIP3 H122016 9.677 7.351 3.920 -0.4489 0.2359 -0.4516 +22208TIP3 H222017 9.796 7.317 3.832 -0.9999 0.0405 -1.1257 +22209TIP3 OH222018 10.128 3.571 20.304 -0.2364 -0.0239 -0.2491 +22209TIP3 H122019 10.041 3.569 20.263 0.0612 0.3728 -0.9248 +22209TIP3 H222020 10.188 3.587 20.231 0.4643 -0.8985 0.1234 +22210TIP3 OH222021 1.532 5.803 22.993 -0.3802 0.0272 -0.1731 +22210TIP3 H122022 1.584 5.731 23.027 0.1659 -0.1551 -1.3760 +22210TIP3 H222023 1.509 5.855 23.071 0.2564 -0.7535 0.5432 +22211TIP3 OH222024 8.388 3.528 22.721 0.7855 -0.0443 0.1350 +22211TIP3 H122025 8.407 3.519 22.815 0.6391 0.2858 0.2006 +22211TIP3 H222026 8.469 3.563 22.684 1.2498 -1.3082 -0.0651 +22212TIP3 OH222027 7.163 10.330 1.885 0.2130 0.5555 0.0590 +22212TIP3 H122028 7.253 10.362 1.878 0.1240 0.4600 -3.0622 +22212TIP3 H222029 7.168 10.238 1.861 -0.8373 0.8705 -1.5009 +22213TIP3 OH222030 4.216 6.438 10.354 0.4887 -0.4563 0.3507 +22213TIP3 H122031 4.192 6.471 10.267 -0.5688 0.5615 1.0063 +22213TIP3 H222032 4.134 6.403 10.389 1.1731 -2.0316 0.4582 +22214TIP3 OH222033 1.737 10.390 3.428 0.0555 0.5243 -0.2055 +22214TIP3 H122034 1.715 10.373 3.337 -1.6478 1.0962 0.0712 +22214TIP3 H222035 1.713 10.481 3.443 -1.1528 0.0294 1.1879 +22215TIP3 OH222036 1.985 4.351 2.113 -0.0415 -0.1624 0.3046 +22215TIP3 H122037 1.890 4.345 2.125 -0.0582 1.5700 1.5363 +22215TIP3 H222038 2.020 4.361 2.202 1.2142 0.0261 -0.1819 +22216TIP3 OH222039 0.593 6.924 23.028 -0.3226 0.1933 -0.3863 +22216TIP3 H122040 0.504 6.890 23.023 -0.8635 1.2090 1.5060 +22216TIP3 H222041 0.646 6.848 23.053 -1.1085 0.1158 1.1794 +22217TIP3 OH222042 1.734 7.543 8.930 0.2452 0.1620 -0.0006 +22217TIP3 H122043 1.690 7.534 9.015 1.0437 -0.3327 0.3645 +22217TIP3 H222044 1.687 7.483 8.872 -0.7966 1.0551 -0.1336 +22218TIP3 OH222045 6.728 7.618 0.970 -0.1588 -0.5101 0.3973 +22218TIP3 H122046 6.668 7.619 0.896 -0.5008 0.2364 0.6843 +22218TIP3 H222047 6.814 7.603 0.931 -0.4789 -1.2668 -0.0424 +22219TIP3 OH222048 10.986 1.474 10.325 -0.0789 -0.1950 0.2678 +22219TIP3 H122049 10.991 1.473 10.229 -2.1478 0.7289 0.1046 +22219TIP3 H222050 10.974 1.382 10.348 -0.5480 -0.3210 -0.4386 +22220TIP3 OH222051 7.492 11.615 2.583 0.4261 0.5565 -0.3726 +22220TIP3 H122052 7.559 11.669 2.625 1.8664 0.0560 -1.9021 +22220TIP3 H222053 7.446 11.573 2.655 0.8212 2.0019 0.7695 +22221TIP3 OH222054 4.107 7.771 22.681 0.3423 -0.1068 0.9815 +22221TIP3 H122055 4.060 7.763 22.598 -0.0684 -0.3714 1.2314 +22221TIP3 H222056 4.193 7.806 22.658 -0.1967 0.9958 0.5843 +22222TIP3 OH222057 4.847 7.561 2.208 -0.2823 -0.1150 -0.5738 +22222TIP3 H122058 4.777 7.521 2.157 -0.1165 -1.0701 -0.0617 +22222TIP3 H222059 4.865 7.643 2.162 -0.8409 -0.4667 -1.4502 +22223TIP3 OH222060 8.910 5.223 20.042 -0.1437 0.2642 -0.3400 +22223TIP3 H122061 8.998 5.209 20.007 0.6799 -1.8356 2.2064 +22223TIP3 H222062 8.864 5.141 20.023 -0.9629 0.6576 -0.0860 +22224TIP3 OH222063 10.042 1.128 22.324 -0.7225 -0.0144 -0.3527 +22224TIP3 H122064 10.089 1.069 22.266 0.8679 -0.5026 1.3512 +22224TIP3 H222065 9.985 1.071 22.376 -2.0832 0.4082 -1.3402 +22225TIP3 OH222066 4.929 11.000 19.776 0.6948 -0.2435 0.1294 +22225TIP3 H122067 4.998 10.969 19.717 0.1045 -1.2277 -0.0568 +22225TIP3 H222068 4.922 11.093 19.757 1.0919 -0.3819 -0.7570 +22226TIP3 OH222069 0.830 6.458 7.414 0.0554 -0.0859 0.1536 +22226TIP3 H122070 0.810 6.366 7.398 -0.5062 0.4836 -3.0362 +22226TIP3 H222071 0.873 6.488 7.334 1.3325 2.1699 1.5580 +22227TIP3 OH222072 7.932 3.303 0.046 0.0354 0.1099 -0.2198 +22227TIP3 H122073 7.845 3.282 0.082 -0.3766 1.1620 -0.5816 +22227TIP3 H222074 7.986 3.320 0.124 -0.0167 -0.7461 0.0159 +22228TIP3 OH222075 8.486 7.655 1.553 -0.2955 0.0482 -0.0610 +22228TIP3 H122076 8.395 7.651 1.523 -0.1071 1.6393 -0.9614 +22228TIP3 H222077 8.524 7.728 1.504 1.6084 -0.8680 -0.0318 +22229TIP3 OH222078 1.432 3.577 1.371 0.1631 -0.6249 -0.5139 +22229TIP3 H122079 1.338 3.562 1.361 -0.2107 1.8503 -1.6329 +22229TIP3 H222080 1.454 3.536 1.454 -2.2593 0.1161 0.5974 +22230TIP3 OH222081 4.757 0.114 21.533 0.2553 0.4002 -0.0293 +22230TIP3 H122082 4.681 0.056 21.523 1.8411 -1.5031 -2.2996 +22230TIP3 H222083 4.816 0.066 21.591 0.2042 1.3525 0.8300 +22231TIP3 OH222084 1.773 10.716 21.152 0.5513 1.0624 -0.6701 +22231TIP3 H122085 1.788 10.661 21.229 -2.6303 0.1989 -0.5336 +22231TIP3 H222086 1.830 10.792 21.166 2.5071 -0.5443 0.8490 +22232TIP3 OH222087 8.975 5.780 22.908 -0.8802 0.0050 0.1157 +22232TIP3 H122088 9.062 5.816 22.927 -1.8709 1.6307 1.9381 +22232TIP3 H222089 8.945 5.828 22.831 -0.0812 -0.7635 -0.6927 +22233TIP3 OH222090 0.563 6.906 11.106 0.7271 -0.2451 0.1620 +22233TIP3 H122091 0.548 6.819 11.069 1.3002 -0.3149 0.0748 +22233TIP3 H222092 0.644 6.936 11.064 0.0105 0.7474 -0.5547 +22234TIP3 OH222093 6.567 10.517 11.718 0.1791 0.1467 0.0422 +22234TIP3 H122094 6.501 10.452 11.746 1.5627 -0.9219 0.9697 +22234TIP3 H222095 6.590 10.564 11.798 0.6284 0.4327 -0.2522 +22235TIP3 OH222096 5.882 0.734 21.917 -0.4009 -0.1553 -0.3018 +22235TIP3 H122097 5.968 0.691 21.914 -0.7343 -0.8993 0.5055 +22235TIP3 H222098 5.903 0.828 21.920 0.4684 -0.3605 1.5528 +22236TIP3 OH222099 3.784 8.350 21.288 0.2095 0.5836 0.2163 +22236TIP3 H122100 3.874 8.321 21.305 -0.2333 -2.8710 -2.2281 +22236TIP3 H222101 3.787 8.387 21.200 -1.0253 -1.5481 -0.7921 +22237TIP3 OH222102 2.514 3.248 21.367 -0.8528 -0.2494 0.1371 +22237TIP3 H122103 2.490 3.158 21.346 -0.8275 0.0422 -1.2467 +22237TIP3 H222104 2.500 3.296 21.286 -0.4238 0.9132 0.7244 +22238TIP3 OH222105 2.448 1.481 3.680 0.4785 0.0778 -0.1023 +22238TIP3 H122106 2.509 1.423 3.633 0.4465 -0.0841 0.0536 +22238TIP3 H222107 2.502 1.556 3.705 0.7311 -0.2825 0.4461 +22239TIP3 OH222108 9.869 4.025 2.455 0.0036 -0.1145 0.1589 +22239TIP3 H122109 9.775 4.008 2.462 -0.0186 0.3982 1.4739 +22239TIP3 H222110 9.881 4.060 2.366 -1.1352 0.3107 0.1548 +22240TIP3 OH222111 5.338 10.637 0.188 -0.0696 0.4433 0.0136 +22240TIP3 H122112 5.287 10.664 0.112 1.9194 -0.6650 -1.8357 +22240TIP3 H222113 5.367 10.719 0.228 -1.2547 1.0456 -0.3253 +22241TIP3 OH222114 2.895 4.084 8.630 -0.2268 0.0104 -0.0769 +22241TIP3 H122115 2.905 4.038 8.713 1.0339 0.8286 0.2523 +22241TIP3 H222116 2.904 4.177 8.652 1.0268 0.2030 -1.2156 +22242TIP3 OH222117 10.301 4.402 21.845 0.2758 1.0045 -0.6410 +22242TIP3 H122118 10.227 4.449 21.808 -0.4686 -1.2262 -2.1891 +22242TIP3 H222119 10.287 4.311 21.820 1.5202 -0.1643 2.3585 +22243TIP3 OH222120 8.157 4.188 7.883 -0.4219 -0.2335 0.1254 +22243TIP3 H122121 8.221 4.140 7.830 -0.3010 -2.4928 2.1438 +22243TIP3 H222122 8.200 4.272 7.902 0.6847 -0.5237 -0.9824 +22244TIP3 OH222123 10.562 10.567 19.709 0.0595 0.4930 0.1309 +22244TIP3 H122124 10.655 10.583 19.727 -0.3196 2.1682 0.7946 +22244TIP3 H222125 10.519 10.651 19.727 -1.9258 -0.8167 2.0726 +22245TIP3 OH222126 7.222 11.330 1.503 -0.2939 -0.4747 -0.1280 +22245TIP3 H122127 7.266 11.258 1.457 1.4528 -0.3778 1.2692 +22245TIP3 H222128 7.268 11.409 1.473 -1.4806 -0.0146 -0.8225 +22246TIP3 OH222129 6.630 3.261 22.367 -0.1603 -0.3490 -0.0002 +22246TIP3 H122130 6.644 3.171 22.397 1.1065 -0.9159 -2.0639 +22246TIP3 H222131 6.719 3.294 22.353 -0.6545 0.7450 -0.5883 +22247TIP3 OH222132 1.293 7.252 1.218 -0.3843 -0.1436 0.5761 +22247TIP3 H122133 1.340 7.192 1.160 -1.4675 0.5139 -1.0479 +22247TIP3 H222134 1.228 7.197 1.262 -1.3658 -0.2188 -0.8964 +22248TIP3 OH222135 10.586 11.066 21.558 0.2814 -0.6145 -0.1182 +22248TIP3 H122136 10.669 11.024 21.580 0.2313 -0.7292 -0.1426 +22248TIP3 H222137 10.569 11.125 21.631 -0.5245 -1.9261 0.8185 +22249TIP3 OH222138 10.139 5.148 12.723 0.1545 0.5532 0.0174 +22249TIP3 H122139 10.088 5.196 12.658 0.3342 0.0658 -0.4981 +22249TIP3 H222140 10.096 5.063 12.730 0.9986 0.0612 -0.5772 +22250TIP3 OH222141 0.259 4.020 20.547 0.1184 0.1046 0.0641 +22250TIP3 H122142 0.256 4.034 20.452 2.2672 1.5599 0.1437 +22250TIP3 H222143 0.182 4.065 20.580 -1.0773 -1.0677 -1.0227 +22251TIP3 OH222144 7.200 1.363 22.738 0.2208 0.5518 -0.0216 +22251TIP3 H122145 7.285 1.404 22.725 -0.1528 1.0808 -0.8848 +22251TIP3 H222146 7.155 1.372 22.654 -0.2786 -0.6999 0.0841 +22252TIP3 OH222147 5.453 6.709 2.768 -0.7673 -0.3499 -0.1407 +22252TIP3 H122148 5.399 6.749 2.837 -0.4817 0.3489 -0.3184 +22252TIP3 H222149 5.506 6.781 2.734 1.1052 -1.2306 0.7807 +22253TIP3 OH222150 9.687 3.446 20.006 -0.4513 -0.3483 0.6309 +22253TIP3 H122151 9.748 3.379 19.975 2.3382 1.2673 2.2348 +22253TIP3 H222152 9.617 3.446 19.941 0.4048 -3.4138 -0.4634 +22254TIP3 OH222153 1.043 2.190 21.302 0.1213 0.2245 0.3899 +22254TIP3 H122154 1.108 2.212 21.369 -0.9753 -0.7739 1.8638 +22254TIP3 H222155 1.003 2.274 21.278 2.4474 0.9632 -1.1571 +22255TIP3 OH222156 6.094 5.206 0.318 0.3251 0.4271 0.3227 +22255TIP3 H122157 6.049 5.122 0.324 -0.1847 0.7899 1.8217 +22255TIP3 H222158 6.187 5.183 0.309 0.0778 -0.2876 -0.6120 +22256TIP3 OH222159 9.723 5.575 1.366 0.1447 -0.8936 -0.1595 +22256TIP3 H122160 9.640 5.563 1.412 -0.4300 1.6659 -0.3892 +22256TIP3 H222161 9.698 5.618 1.284 1.5090 -2.2437 -1.3456 +22257TIP3 OH222162 10.316 5.128 10.418 0.5012 -0.1865 -0.0957 +22257TIP3 H122163 10.246 5.160 10.360 1.7784 1.3600 -0.8748 +22257TIP3 H222164 10.383 5.197 10.415 1.3498 -0.8426 1.9393 +22258TIP3 OH222165 1.839 1.278 22.713 0.3077 -0.4018 0.0596 +22258TIP3 H122166 1.826 1.228 22.633 0.6929 -1.3359 0.5611 +22258TIP3 H222167 1.750 1.291 22.748 0.1438 -0.0110 -0.5000 +22259TIP3 OH222168 4.155 2.726 1.778 -0.1578 0.7921 0.0078 +22259TIP3 H122169 4.228 2.665 1.769 -1.8691 -1.3062 -0.7394 +22259TIP3 H222170 4.176 2.799 1.720 1.4476 0.3747 0.0365 +22260TIP3 OH222171 11.039 11.618 22.843 0.2354 -0.3414 -0.0536 +22260TIP3 H122172 10.955 11.573 22.831 -0.7449 1.4627 -0.2387 +22260TIP3 H222173 11.053 11.620 22.938 -0.1064 -0.3470 -0.0029 +22261TIP3 OH222174 5.384 4.226 7.451 0.3949 0.1156 -0.3000 +22261TIP3 H122175 5.356 4.318 7.449 -2.0383 -0.5711 -0.5974 +22261TIP3 H222176 5.329 4.183 7.385 1.6124 -1.5510 -0.2894 +22262TIP3 OH222177 6.679 9.293 22.975 -0.0684 0.2513 -0.0980 +22262TIP3 H122178 6.692 9.204 22.942 -1.3760 0.3955 -1.0528 +22262TIP3 H222179 6.767 9.331 22.976 0.7354 -1.4495 1.5915 +22263TIP3 OH222180 2.601 4.363 0.239 -0.3646 -0.0562 0.1005 +22263TIP3 H122181 2.597 4.279 0.283 1.4090 -0.0811 0.2888 +22263TIP3 H222182 2.575 4.427 0.306 0.5890 -0.2569 0.6815 +22264TIP3 OH222183 3.740 5.235 22.305 -0.0697 0.3113 -0.7793 +22264TIP3 H122184 3.775 5.194 22.226 -0.6601 -0.1352 -0.8163 +22264TIP3 H222185 3.658 5.189 22.321 -0.7093 1.4267 -0.7765 +22265TIP3 OH222186 10.972 5.800 15.299 -0.9416 0.1954 0.1626 +22265TIP3 H122187 10.920 5.848 15.363 0.3366 0.1284 1.3310 +22265TIP3 H222188 11.063 5.824 15.320 -0.4560 -0.2882 -1.2740 +22266TIP3 OH222189 6.935 1.709 20.972 -0.6239 0.3266 -0.3357 +22266TIP3 H122190 6.924 1.616 20.951 -1.2910 0.4851 -0.7403 +22266TIP3 H222191 6.987 1.710 21.052 -2.4127 -0.4889 0.8967 +22267TIP3 OH222192 4.607 5.252 0.739 -0.2049 0.1316 0.0197 +22267TIP3 H122193 4.553 5.213 0.808 0.3729 -0.7857 -0.0388 +22267TIP3 H222194 4.694 5.260 0.778 -0.0115 0.1523 -0.4096 +22268TIP3 OH222195 5.461 3.108 3.889 -0.4427 0.0434 0.1672 +22268TIP3 H122196 5.397 3.146 3.829 1.4878 0.4563 -1.7554 +22268TIP3 H222197 5.480 3.022 3.852 0.9296 0.3851 0.0304 +22269TIP3 OH222198 1.688 10.077 0.195 0.7023 -0.2252 0.0488 +22269TIP3 H122199 1.745 10.124 0.257 0.3424 -0.2362 0.3926 +22269TIP3 H222200 1.716 10.108 0.109 -1.3323 2.7453 0.3133 +22270TIP3 OH222201 2.063 10.230 6.980 -0.8583 0.0427 -0.3706 +22270TIP3 H122202 2.041 10.320 7.004 -0.7983 0.7462 -2.6522 +22270TIP3 H222203 1.980 10.189 6.958 -0.7201 0.1191 -1.0636 +22271TIP3 OH222204 0.540 6.491 21.107 -0.9660 -0.4034 -0.3809 +22271TIP3 H122205 0.604 6.470 21.175 1.0121 0.7547 -1.7822 +22271TIP3 H222206 0.591 6.534 21.038 -3.4896 2.1571 -0.8628 +22272TIP3 OH222207 2.014 9.987 1.350 -0.1875 -0.3361 0.1756 +22272TIP3 H122208 1.942 9.924 1.343 0.4487 -0.9723 -1.1368 +22272TIP3 H222209 2.036 9.989 1.443 -0.1715 -2.1415 0.2421 +22273TIP3 OH222210 5.452 0.237 1.637 0.1560 -0.3135 -0.2743 +22273TIP3 H122211 5.491 0.175 1.698 1.4015 0.1004 -0.6256 +22273TIP3 H222212 5.438 0.186 1.557 3.2862 0.2711 -1.3608 +22274TIP3 OH222213 8.090 3.576 20.869 -0.4968 0.0659 -0.0055 +22274TIP3 H122214 8.105 3.494 20.916 -0.4277 -0.7648 -1.4170 +22274TIP3 H222215 8.177 3.605 20.845 -0.5230 0.5797 0.5023 +22275TIP3 OH222216 1.981 3.999 14.050 -0.5792 0.6964 0.0387 +22275TIP3 H122217 2.028 3.987 13.968 -0.4827 -0.2503 0.2187 +22275TIP3 H222218 1.969 4.093 14.058 -0.0203 0.8376 -0.7427 +22276TIP3 OH222219 2.899 1.482 19.266 -0.1496 -0.0441 -0.2124 +22276TIP3 H122220 2.908 1.394 19.302 -1.2714 0.9445 2.8215 +22276TIP3 H222221 2.988 1.509 19.245 0.2441 -1.7551 -0.9130 +22277TIP3 OH222222 4.828 10.794 9.089 0.0866 0.5256 -0.1302 +22277TIP3 H122223 4.828 10.889 9.098 -0.8975 0.4663 0.7035 +22277TIP3 H222224 4.888 10.764 9.158 0.8101 0.5460 -0.7304 +22278TIP3 OH222225 11.390 9.823 3.670 -0.4198 0.2696 -0.0762 +22278TIP3 H122226 11.338 9.793 3.744 -1.0440 1.2015 -0.1234 +22278TIP3 H222227 11.338 9.799 3.593 0.5143 -1.2660 -0.2869 +22279TIP3 OH222228 10.196 2.700 2.203 0.2706 -0.1824 -0.1810 +22279TIP3 H122229 10.270 2.679 2.147 -0.7308 -1.1534 -1.2048 +22279TIP3 H222230 10.210 2.791 2.230 2.0636 -0.5148 0.0807 +22280TIP3 OH222231 5.608 4.353 2.656 -0.0681 0.5205 0.6134 +22280TIP3 H122232 5.552 4.280 2.626 1.5365 -1.0848 1.3528 +22280TIP3 H222233 5.696 4.316 2.659 0.9894 2.8064 0.0820 +22281TIP3 OH222234 2.016 9.921 14.899 -0.1559 -0.4268 -0.2697 +22281TIP3 H122235 2.031 9.906 14.806 -0.5995 -2.6873 -0.0332 +22281TIP3 H222236 1.992 9.835 14.934 0.4537 0.2615 2.0257 +22282TIP3 OH222237 2.111 0.550 16.224 -0.3438 -0.3673 -0.5947 +22282TIP3 H122238 2.016 0.541 16.233 -0.5885 1.2472 -1.2116 +22282TIP3 H222239 2.123 0.636 16.183 1.3385 -1.0984 -1.7096 +22283TIP3 OH222240 0.446 11.409 20.838 0.5435 0.6104 -0.2326 +22283TIP3 H122241 0.442 11.366 20.753 0.6095 -0.0567 0.0947 +22283TIP3 H222242 0.473 11.498 20.819 3.5772 -0.2994 -0.6916 +22284TIP3 OH222243 3.605 6.293 21.831 0.0231 0.0868 -0.0761 +22284TIP3 H122244 3.559 6.375 21.853 -0.1589 -0.1675 0.5119 +22284TIP3 H222245 3.692 6.304 21.868 -0.1121 -0.1235 0.3104 +22285TIP3 OH222246 8.386 6.690 10.899 -0.1419 0.5083 -0.3947 +22285TIP3 H122247 8.323 6.677 10.828 -0.7513 -0.6064 0.3325 +22285TIP3 H222248 8.462 6.729 10.856 -0.0072 -1.2970 -1.9084 +22286TIP3 OH222249 7.992 6.131 22.006 -0.1922 0.4045 -0.3657 +22286TIP3 H122250 8.055 6.201 22.023 1.1249 -0.8775 0.2548 +22286TIP3 H222251 7.964 6.102 22.093 -1.6510 0.9230 -0.6273 +22287TIP3 OH222252 9.527 2.596 3.733 0.1155 -0.3995 -0.2015 +22287TIP3 H122253 9.602 2.597 3.793 1.4984 -0.9412 -1.8179 +22287TIP3 H222254 9.451 2.585 3.790 1.2760 -0.1431 1.4898 +22288TIP3 OH222255 9.719 6.579 20.700 0.0003 0.0381 0.3710 +22288TIP3 H122256 9.715 6.631 20.780 -2.0814 1.9382 -0.8535 +22288TIP3 H222257 9.748 6.640 20.633 -2.3094 -0.3387 -1.0807 +22289TIP3 OH222258 9.065 11.285 0.320 0.1926 0.3353 -0.4790 +22289TIP3 H122259 9.007 11.324 0.386 0.7535 1.3340 -0.5643 +22289TIP3 H222260 9.020 11.205 0.293 -1.2343 1.1780 -0.6739 +22290TIP3 OH222261 5.711 8.391 14.560 -0.0391 0.1958 0.0482 +22290TIP3 H122262 5.771 8.371 14.488 0.2660 1.1280 0.0190 +22290TIP3 H222263 5.656 8.462 14.527 -1.2692 -0.7354 0.0318 +22291TIP3 OH222264 10.001 8.218 21.901 -0.3569 -0.0356 0.4071 +22291TIP3 H122265 9.996 8.274 21.979 0.6556 -0.3765 0.7439 +22291TIP3 H222266 10.095 8.198 21.892 -0.6471 -1.3848 0.0970 +22292TIP3 OH222267 6.920 6.914 21.459 -0.3446 -0.5675 0.1049 +22292TIP3 H122268 6.887 6.950 21.377 -0.8553 0.2081 0.6392 +22292TIP3 H222269 6.864 6.838 21.477 -0.7615 -0.2499 0.1527 +22293TIP3 OH222270 7.174 1.450 12.934 -0.3164 0.0498 -0.6085 +22293TIP3 H122271 7.115 1.375 12.930 -0.4663 0.1785 -0.8297 +22293TIP3 H222272 7.116 1.525 12.948 -0.1320 0.0706 0.0729 +22294TIP3 OH222273 5.182 6.559 14.775 0.1814 -0.2993 0.2301 +22294TIP3 H122274 5.099 6.519 14.749 0.9900 -1.1653 -1.1675 +22294TIP3 H222275 5.165 6.653 14.772 -1.5159 -0.4448 2.7226 +22295TIP3 OH222276 11.197 1.294 19.724 -0.3234 -0.5901 -0.0604 +22295TIP3 H122277 11.267 1.356 19.747 0.0948 -1.0882 0.0471 +22295TIP3 H222278 11.116 1.343 19.735 -0.0536 -0.3653 1.0585 +22296TIP3 OH222279 0.317 8.870 1.235 0.0920 -0.1457 0.5131 +22296TIP3 H122280 0.275 8.956 1.239 2.6957 1.2243 0.7592 +22296TIP3 H222281 0.367 8.864 1.317 -0.5295 -2.2085 0.7949 +22297TIP3 OH222282 7.769 7.084 20.487 0.3282 0.0020 -0.0867 +22297TIP3 H122283 7.835 7.062 20.554 -0.5977 1.7762 1.4940 +22297TIP3 H222284 7.729 7.164 20.519 -3.3422 -1.5132 -0.4297 +22298TIP3 OH222285 9.413 5.323 1.929 -0.3103 -0.5874 -0.2985 +22298TIP3 H122286 9.426 5.412 1.894 -2.4579 -0.6028 -1.3242 +22298TIP3 H222287 9.374 5.337 2.015 1.8586 -0.5806 0.7536 +22299TIP3 OH222288 5.581 4.405 0.057 0.4406 -0.0362 -0.0483 +22299TIP3 H122289 5.578 4.466 -0.017 0.9576 0.2432 0.1551 +22299TIP3 H222290 5.581 4.462 0.135 0.0150 -0.3232 0.1646 +22300TIP3 OH222291 5.372 0.060 12.371 -0.1991 0.5133 -0.7997 +22300TIP3 H122292 5.443 -0.003 12.381 -0.6827 -0.1579 -1.4147 +22300TIP3 H222293 5.400 0.117 12.299 -0.2008 0.3470 -0.9348 +22301TIP3 OH222294 9.535 8.167 0.063 -0.7499 -0.2627 -0.5637 +22301TIP3 H122295 9.608 8.203 0.113 -0.1006 -0.6524 -1.2087 +22301TIP3 H222296 9.567 8.167 -0.028 -1.8850 0.3975 -0.9833 +22302TIP3 OH222297 2.672 4.892 13.622 -0.1315 -0.0632 0.2240 +22302TIP3 H122298 2.578 4.876 13.613 0.4996 -3.7256 -1.2968 +22302TIP3 H222299 2.697 4.841 13.699 0.8167 -0.2626 -0.2085 +22303TIP3 OH222300 8.119 4.385 2.744 -0.4423 -0.1096 0.3682 +22303TIP3 H122301 8.205 4.380 2.703 1.9812 0.8865 4.7030 +22303TIP3 H222302 8.114 4.306 2.798 -0.4491 1.5466 2.9867 +22304TIP3 OH222303 8.997 3.856 10.621 -0.6194 0.6654 -0.9172 +22304TIP3 H122304 8.910 3.871 10.660 -0.6314 2.1063 -1.4640 +22304TIP3 H222305 8.982 3.861 10.527 0.2236 2.0042 -0.9994 +22305TIP3 OH222306 11.602 8.530 19.884 -0.1077 0.3287 0.5317 +22305TIP3 H122307 11.624 8.576 19.965 0.8655 -0.3722 0.6781 +22305TIP3 H222308 11.653 8.575 19.816 1.1774 -0.7600 0.7398 +22306TIP3 OH222309 5.985 0.146 2.675 0.3164 -0.8303 0.1621 +22306TIP3 H122310 6.046 0.193 2.618 -0.0552 -0.0467 0.3942 +22306TIP3 H222311 5.899 0.163 2.636 0.2807 -2.4593 -0.5342 +22307TIP3 OH222312 8.203 3.420 21.525 -0.0385 0.1443 -0.0219 +22307TIP3 H122313 8.219 3.328 21.546 0.0894 0.2237 0.2426 +22307TIP3 H222314 8.287 3.451 21.490 0.4689 0.6053 1.5242 +22308TIP3 OH222315 9.171 11.308 11.402 0.4578 -0.5021 0.2757 +22308TIP3 H122316 9.206 11.356 11.477 -0.1684 0.5108 -0.0657 +22308TIP3 H222317 9.077 11.323 11.406 0.4322 -0.3499 -0.7738 +22309TIP3 OH222318 3.107 5.685 2.762 0.1874 0.1223 0.5286 +22309TIP3 H122319 3.125 5.626 2.835 -1.3820 0.3691 1.1409 +22309TIP3 H222320 3.026 5.730 2.786 1.2811 2.4994 0.0532 +22310TIP3 OH222321 3.625 7.154 14.462 0.2461 0.1189 -0.3041 +22310TIP3 H122322 3.655 7.136 14.373 -0.5492 -1.1289 -0.3448 +22310TIP3 H222323 3.678 7.096 14.517 1.4583 1.6236 0.1736 +22311TIP3 OH222324 4.203 2.117 2.298 -0.0109 0.0962 -0.2753 +22311TIP3 H122325 4.223 2.083 2.211 1.5184 0.9589 -0.2968 +22311TIP3 H222326 4.122 2.168 2.286 1.0312 1.5333 -1.5601 +22312TIP3 OH222327 3.561 9.832 14.856 -0.1685 0.2349 0.1171 +22312TIP3 H122328 3.635 9.817 14.915 -1.0975 -3.4052 0.5530 +22312TIP3 H222329 3.602 9.845 14.770 1.0401 2.3778 0.9225 +22313TIP3 OH222330 10.212 5.816 22.902 -0.5705 -0.5641 0.4610 +22313TIP3 H122331 10.185 5.725 22.915 0.1578 -0.6288 1.7632 +22313TIP3 H222332 10.156 5.866 22.961 1.0410 -0.5368 2.0534 +22314TIP3 OH222333 9.256 3.564 21.937 0.1079 0.2748 0.4414 +22314TIP3 H122334 9.177 3.618 21.928 0.4792 0.9409 1.0253 +22314TIP3 H222335 9.240 3.511 22.016 0.1134 0.1792 0.3787 +22315TIP3 OH222336 3.040 9.918 19.833 0.3918 0.0585 -0.5366 +22315TIP3 H122337 2.981 9.880 19.768 -0.6288 -0.9373 0.8940 +22315TIP3 H222338 3.126 9.881 19.813 0.1801 0.0764 -1.5324 +22316TIP3 OH222339 0.607 4.545 21.393 0.2730 0.3395 -0.2240 +22316TIP3 H122340 0.608 4.508 21.305 0.2544 2.1993 -1.0559 +22316TIP3 H222341 0.697 4.572 21.409 0.7856 -2.0243 1.2975 +22317TIP3 OH222342 1.108 9.716 22.957 -0.6884 -0.4698 0.1259 +22317TIP3 H122343 1.189 9.766 22.955 0.1024 -1.7338 -0.2451 +22317TIP3 H222344 1.047 9.771 23.007 -0.5370 1.8562 -2.0578 +22318TIP3 OH222345 6.095 8.118 1.791 -0.0189 0.1401 -0.4035 +22318TIP3 H122346 6.190 8.113 1.801 0.0210 1.9422 0.4577 +22318TIP3 H222347 6.060 8.063 1.862 0.3703 0.1832 -0.1752 +22319TIP3 OH222348 0.565 8.017 1.675 -0.1769 -0.8330 0.2951 +22319TIP3 H122349 0.499 7.966 1.721 0.8352 -0.3852 2.3699 +22319TIP3 H222350 0.625 8.046 1.744 0.0870 1.9459 -0.9937 +22320TIP3 OH222351 10.236 8.971 0.773 0.4911 -0.3529 0.1104 +22320TIP3 H122352 10.244 9.065 0.755 2.0089 -0.8296 -2.1047 +22320TIP3 H222353 10.318 8.948 0.816 1.7731 -1.2309 -2.5787 +22321TIP3 OH222354 1.751 5.126 0.185 0.2215 -0.0464 0.1858 +22321TIP3 H122355 1.720 5.109 0.096 0.8710 0.2423 -0.1047 +22321TIP3 H222356 1.738 5.220 0.198 -0.0415 -0.1178 0.4711 +22322TIP3 OH222357 4.334 7.901 23.352 -0.3732 0.3660 -0.2999 +22322TIP3 H122358 4.273 7.974 23.359 0.1555 0.6595 2.1415 +22322TIP3 H222359 4.417 7.935 23.385 -0.5289 -1.7060 2.6382 +22323TIP3 OH222360 2.983 2.487 2.886 -0.1602 -0.8859 0.9625 +22323TIP3 H122361 2.927 2.416 2.919 -1.2024 -0.0066 1.1327 +22323TIP3 H222362 2.989 2.548 2.959 1.3714 -1.1363 1.0818 +22324TIP3 OH222363 2.789 10.669 3.953 -0.6653 -0.2272 -0.2141 +22324TIP3 H122364 2.795 10.728 3.878 -0.2958 0.1400 0.0965 +22324TIP3 H222365 2.880 10.657 3.981 -0.9493 1.9176 1.9160 +22325TIP3 OH222366 7.019 6.482 0.484 -0.0294 0.6188 -0.0440 +22325TIP3 H122367 7.104 6.484 0.527 -0.8832 -1.0007 1.9157 +22325TIP3 H222368 6.980 6.567 0.504 0.7587 1.0145 -0.1740 +22326TIP3 OH222369 6.286 7.875 15.081 1.3462 -0.5022 -0.1820 +22326TIP3 H122370 6.272 7.958 15.126 1.2776 -0.9857 0.7193 +22326TIP3 H222371 6.285 7.897 14.988 4.1860 0.9965 0.0257 +22327TIP3 OH222372 10.365 0.124 12.312 -0.0061 -1.3379 -0.2502 +22327TIP3 H122373 10.359 0.144 12.406 1.5842 0.9024 -0.5445 +22327TIP3 H222374 10.275 0.129 12.281 -0.3676 -0.4483 0.8726 +22328TIP3 OH222375 5.381 9.564 20.945 -0.5176 -0.0922 -0.2764 +22328TIP3 H122376 5.467 9.578 20.983 -0.3851 -0.8530 -0.2811 +22328TIP3 H222377 5.325 9.629 20.988 -0.3605 -0.8654 1.1505 +22329TIP3 OH222378 7.877 11.278 23.009 0.6944 -0.3652 0.7211 +22329TIP3 H122379 7.878 11.232 22.926 0.7807 -0.7856 0.9537 +22329TIP3 H222380 7.822 11.225 23.066 2.2836 -1.1973 1.5521 +22330TIP3 OH222381 4.677 1.138 22.855 -0.1305 0.4461 -0.0338 +22330TIP3 H122382 4.753 1.086 22.830 0.9644 1.4272 1.1068 +22330TIP3 H222383 4.647 1.179 22.774 0.8133 0.3651 -0.4250 +22331TIP3 OH222384 8.757 9.110 22.643 -0.5638 0.0281 -0.4022 +22331TIP3 H122385 8.716 9.032 22.680 1.3497 0.1972 2.3952 +22331TIP3 H222386 8.711 9.184 22.685 1.3388 0.2252 1.5431 +22332TIP3 OH222387 10.608 11.331 20.265 -0.4144 -0.0697 0.0082 +22332TIP3 H122388 10.595 11.250 20.314 -1.4323 0.1731 0.1763 +22332TIP3 H222389 10.643 11.303 20.181 0.5037 -0.5631 0.5431 +22333TIP3 OH222390 6.390 1.253 21.157 0.6380 0.0755 -0.2288 +22333TIP3 H122391 6.368 1.223 21.245 -0.2735 1.3323 -0.0066 +22333TIP3 H222392 6.423 1.174 21.113 -0.4191 -0.9483 0.7284 +22334TIP3 OH222393 1.171 6.504 21.276 -0.4162 -0.2592 -0.5382 +22334TIP3 H122394 1.205 6.593 21.266 1.6917 -1.1352 -1.7480 +22334TIP3 H222395 1.183 6.484 21.369 -2.3773 1.2194 0.0986 +22335TIP3 OH222396 0.679 4.237 1.819 0.9063 -0.3363 0.5952 +22335TIP3 H122397 0.757 4.269 1.774 0.1870 -0.4635 -0.8087 +22335TIP3 H222398 0.702 4.147 1.845 1.3462 -0.2509 0.5073 +22336TIP3 OH222399 9.226 11.077 22.428 -0.1861 -0.0644 -0.1508 +22336TIP3 H122400 9.290 11.107 22.492 1.1818 -0.0791 -1.4530 +22336TIP3 H222401 9.237 10.982 22.426 -0.6400 -0.1248 -0.0062 +22337TIP3 OH222402 2.564 7.792 13.345 0.2254 -0.3510 -0.5825 +22337TIP3 H122403 2.552 7.884 13.371 2.1075 -0.1362 -0.3269 +22337TIP3 H222404 2.478 7.765 13.314 -0.4728 1.3922 -0.3103 +22338TIP3 OH222405 3.006 9.534 13.578 0.0709 0.0692 0.2519 +22338TIP3 H122406 2.959 9.600 13.630 -0.2480 1.3193 -1.5425 +22338TIP3 H222407 2.939 9.470 13.555 -0.3029 0.6898 -0.4479 +22339TIP3 OH222408 3.892 2.258 22.829 0.1600 -0.5443 0.0507 +22339TIP3 H122409 3.958 2.202 22.870 0.5083 0.9682 1.6768 +22339TIP3 H222410 3.934 2.291 22.750 0.8269 -0.7254 0.3201 +22340TIP3 OH222411 5.787 6.358 2.387 0.4212 0.0109 -0.0936 +22340TIP3 H122412 5.782 6.449 2.417 -0.1002 0.5627 -1.7340 +22340TIP3 H222413 5.706 6.318 2.417 1.0370 -0.2045 1.4013 +22341TIP3 OH222414 2.715 4.775 0.486 0.0889 0.3096 0.2335 +22341TIP3 H122415 2.687 4.856 0.444 -0.1075 0.2253 0.1988 +22341TIP3 H222416 2.798 4.753 0.444 0.4330 0.7956 0.6418 +22342TIP3 OH222417 10.835 8.674 21.496 -0.1635 -0.1128 -0.7247 +22342TIP3 H122418 10.778 8.695 21.570 -2.1338 1.4256 -2.5616 +22342TIP3 H222419 10.898 8.612 21.532 -1.8714 -0.5101 1.8927 +22343TIP3 OH222420 2.418 6.779 11.260 0.1694 0.0470 1.1129 +22343TIP3 H122421 2.497 6.818 11.297 0.3276 0.4934 0.3322 +22343TIP3 H222422 2.384 6.846 11.200 -0.0457 -0.6702 0.4183 +22344TIP3 OH222423 8.447 1.626 21.697 0.3983 0.5603 0.0045 +22344TIP3 H122424 8.395 1.618 21.617 2.2363 -0.3381 -1.1923 +22344TIP3 H222425 8.438 1.717 21.723 -1.5794 0.4839 -0.2249 +22345TIP3 OH222426 7.910 1.856 22.712 0.1688 0.0295 -0.3028 +22345TIP3 H122427 7.863 1.871 22.794 0.6678 -0.1251 0.0124 +22345TIP3 H222428 7.984 1.801 22.736 0.1305 -0.2941 -0.9193 +22346TIP3 OH222429 11.042 11.291 0.324 0.0382 -0.4737 -0.0891 +22346TIP3 H122430 10.948 11.310 0.318 0.3478 1.9935 1.2845 +22346TIP3 H222431 11.078 11.328 0.243 0.2093 2.1126 1.0723 +22347TIP3 OH222432 8.857 5.669 1.942 0.7298 0.7324 0.6367 +22347TIP3 H122433 8.882 5.726 2.015 1.6523 -0.0605 0.9591 +22347TIP3 H222434 8.931 5.610 1.931 -0.2154 -0.4498 0.3553 +22348TIP3 OH222435 2.175 1.400 21.049 0.1078 -0.3652 -0.3277 +22348TIP3 H122436 2.163 1.495 21.051 -0.0012 -0.3838 0.4943 +22348TIP3 H222437 2.203 1.378 21.138 1.8675 -0.9041 -0.9796 +22349TIP3 OH222438 5.211 9.961 22.504 0.8970 0.5220 -0.4410 +22349TIP3 H122439 5.169 10.034 22.459 -0.6820 0.0835 0.2531 +22349TIP3 H222440 5.201 9.982 22.597 1.1598 -0.1896 -0.2480 +22350TIP3 OH222441 5.546 10.491 0.655 0.5557 -0.5589 0.2448 +22350TIP3 H122442 5.639 10.473 0.672 0.4426 -0.9064 0.5079 +22350TIP3 H222443 5.501 10.459 0.733 0.1931 -0.5773 0.0286 +22351TIP3 OH222444 0.445 8.729 20.821 0.4641 0.3800 -0.3950 +22351TIP3 H122445 0.454 8.722 20.726 0.2021 0.4597 -0.4263 +22351TIP3 H222446 0.459 8.822 20.839 -5.1280 1.7134 -1.0304 +22352TIP3 OH222447 0.656 4.812 0.443 -0.1857 0.1347 0.2081 +22352TIP3 H122448 0.726 4.849 0.390 0.3864 -0.0640 0.8202 +22352TIP3 H222449 0.673 4.718 0.444 -0.4802 0.0789 0.3335 +22353TIP3 OH222450 2.982 2.167 10.267 -0.8225 0.0845 0.5068 +22353TIP3 H122451 3.000 2.110 10.343 4.0224 -0.2221 -0.5186 +22353TIP3 H222452 2.953 2.107 10.199 0.0470 -0.5310 0.6535 +22354TIP3 OH222453 6.686 5.051 3.664 -0.3350 -0.2321 -0.3476 +22354TIP3 H122454 6.719 4.984 3.603 1.4802 -1.5349 1.8992 +22354TIP3 H222455 6.764 5.097 3.694 -1.1639 0.4179 0.9121 +22355TIP3 OH222456 1.147 0.747 1.057 -0.4982 -0.6172 -0.0544 +22355TIP3 H122457 1.184 0.828 1.022 1.1196 -0.6068 1.5270 +22355TIP3 H222458 1.092 0.714 0.987 0.4712 0.7588 -1.5441 +22356TIP3 OH222459 8.626 8.373 21.799 -0.3468 0.0458 0.2210 +22356TIP3 H122460 8.659 8.311 21.734 0.7804 -0.4029 1.1891 +22356TIP3 H222461 8.540 8.399 21.765 0.4819 0.3457 -1.7790 +22357TIP3 OH222462 9.471 9.114 20.051 0.4969 0.1919 0.2789 +22357TIP3 H122463 9.559 9.110 20.088 0.9312 -2.2808 -0.8623 +22357TIP3 H222464 9.413 9.089 20.124 0.9282 -0.2135 0.4841 +22358TIP3 OH222465 9.112 6.016 20.357 -0.2869 -0.3248 -0.1100 +22358TIP3 H122466 9.131 6.030 20.264 0.6018 1.4456 0.3001 +22358TIP3 H222467 9.032 6.066 20.372 0.0281 0.0734 0.2514 +22359TIP3 OH222468 0.460 1.192 3.477 0.0878 0.3597 0.4549 +22359TIP3 H122469 0.516 1.153 3.543 -1.5975 -0.5877 1.3989 +22359TIP3 H222470 0.465 1.132 3.402 -1.1439 -0.8151 1.2668 +22360TIP3 OH222471 3.576 0.649 21.884 -0.1906 -0.4174 -0.1483 +22360TIP3 H122472 3.527 0.585 21.832 -1.7507 1.0001 -0.5032 +22360TIP3 H222473 3.582 0.609 21.971 -0.7321 -1.2481 -0.4765 +22361TIP3 OH222474 9.344 4.107 0.148 -0.3086 0.2548 0.2611 +22361TIP3 H122475 9.275 4.109 0.215 0.2539 -0.2348 0.8679 +22361TIP3 H222476 9.296 4.104 0.065 -1.0174 0.5355 0.6504 +22362TIP3 OH222477 9.020 3.258 21.998 -0.2524 -0.2185 -0.2112 +22362TIP3 H122478 9.030 3.184 21.938 -0.3196 -0.9242 0.6371 +22362TIP3 H222479 9.103 3.261 22.046 -1.2267 -1.4940 1.6927 +22363TIP3 OH222480 3.995 11.144 0.307 -0.4751 -0.2747 0.0933 +22363TIP3 H122481 4.068 11.180 0.357 0.0848 -1.1240 -0.1039 +22363TIP3 H222482 3.941 11.221 0.285 0.5716 0.4185 -0.1198 +22364TIP3 OH222483 2.496 10.971 19.829 -0.0372 -0.1786 0.0839 +22364TIP3 H122484 2.513 11.060 19.859 0.8098 -0.4794 0.5613 +22364TIP3 H222485 2.406 10.973 19.797 0.3552 1.1224 -1.0132 +22365TIP3 OH222486 8.508 7.613 2.418 0.0294 -0.5412 0.6295 +22365TIP3 H122487 8.487 7.706 2.424 0.4568 -0.2445 -1.5061 +22365TIP3 H222488 8.563 7.606 2.340 0.0597 -2.5841 0.7755 +22366TIP3 OH222489 8.458 10.779 1.296 0.3127 -0.1364 0.7673 +22366TIP3 H122490 8.388 10.810 1.238 0.3245 -0.0209 0.8162 +22366TIP3 H222491 8.472 10.688 1.269 0.2223 -0.1253 0.6814 +22367TIP3 OH222492 4.557 2.421 0.544 0.2969 0.1792 0.0381 +22367TIP3 H122493 4.613 2.494 0.569 0.1217 0.9590 -1.7456 +22367TIP3 H222494 4.480 2.429 0.601 1.2669 0.0039 1.4266 +22368TIP3 OH222495 0.945 3.155 19.089 0.4328 -0.3218 0.2886 +22368TIP3 H122496 0.970 3.191 19.004 -0.9630 0.1135 0.0296 +22368TIP3 H222497 1.024 3.164 19.143 1.2697 -0.4020 -0.8820 +22369TIP3 OH222498 8.254 6.443 2.810 0.0649 -0.0359 0.5407 +22369TIP3 H122499 8.318 6.464 2.878 -0.1391 -0.2163 0.7914 +22369TIP3 H222500 8.278 6.499 2.737 1.0243 -0.7035 0.3254 +22370TIP3 OH222501 9.553 10.183 0.179 -0.2388 0.0496 -0.1823 +22370TIP3 H122502 9.644 10.171 0.204 -0.2534 1.9621 1.0075 +22370TIP3 H222503 9.504 10.127 0.240 0.0300 0.9112 0.8598 +22371TIP3 OH222504 6.086 9.181 20.455 -0.2256 -0.9179 -0.2912 +22371TIP3 H122505 6.011 9.173 20.396 -0.7283 -0.6429 0.3005 +22371TIP3 H222506 6.081 9.103 20.510 -0.7450 -0.3421 0.4949 +22372TIP3 OH222507 5.378 1.007 0.294 0.4911 0.2825 0.1728 +22372TIP3 H122508 5.364 1.073 0.362 0.9651 -0.7603 1.3202 +22372TIP3 H222509 5.468 0.977 0.307 2.0335 2.7413 -3.3923 +22373TIP3 OH222510 9.769 10.187 3.376 -0.4107 -0.2461 0.0077 +22373TIP3 H122511 9.693 10.211 3.323 -0.7657 -0.0973 0.5805 +22373TIP3 H222512 9.775 10.092 3.369 0.2215 -0.1411 -1.2107 +22374TIP3 OH222513 1.938 8.613 15.165 -0.0676 -0.4938 0.1252 +22374TIP3 H122514 1.881 8.554 15.115 -0.0264 -0.5046 0.0913 +22374TIP3 H222515 1.979 8.556 15.231 1.2706 -0.8395 -0.9692 +22375TIP3 OH222516 3.468 4.381 19.430 0.4083 0.0704 0.5574 +22375TIP3 H122517 3.407 4.450 19.454 -0.7012 -1.2030 1.5551 +22375TIP3 H222518 3.462 4.376 19.335 -1.7415 -0.5876 0.6712 +22376TIP3 OH222519 11.351 7.503 3.783 0.2437 -0.5030 -0.1210 +22376TIP3 H122520 11.339 7.416 3.822 0.4963 -0.3638 0.2720 +22376TIP3 H222521 11.286 7.507 3.713 -0.9287 -0.3655 0.9408 +22377TIP3 OH222522 10.743 10.477 1.801 -0.0319 0.1059 0.2802 +22377TIP3 H122523 10.679 10.537 1.840 -0.4879 -0.7320 0.8400 +22377TIP3 H222524 10.792 10.532 1.739 -0.6731 0.9722 0.5174 +22378TIP3 OH222525 1.942 5.183 2.817 0.1412 -0.1558 0.0947 +22378TIP3 H122526 1.851 5.156 2.830 -0.2214 1.3779 0.9973 +22378TIP3 H222527 1.989 5.148 2.893 -0.3913 1.9025 1.4379 +22379TIP3 OH222528 4.056 9.514 15.945 0.0274 -0.0467 -0.2881 +22379TIP3 H122529 3.974 9.547 15.982 -0.1708 0.3441 -1.0608 +22379TIP3 H222530 4.037 9.500 15.852 0.8450 0.0791 -0.4819 +22380TIP3 OH222531 6.840 1.999 22.914 -0.3962 -0.3730 -0.2154 +22380TIP3 H122532 6.811 2.065 22.977 -2.9644 0.8562 -2.4634 +22380TIP3 H222533 6.921 2.035 22.878 1.0824 -1.0745 2.1983 +22381TIP3 OH222534 9.957 9.838 12.530 -0.2305 -0.3573 -0.0958 +22381TIP3 H122535 10.041 9.792 12.536 0.3443 0.6241 -0.2713 +22381TIP3 H222536 9.950 9.862 12.437 0.3766 1.4654 0.2906 +22382TIP3 OH222537 1.983 0.561 23.028 -0.1255 -0.0717 -0.0115 +22382TIP3 H122538 1.968 0.614 23.106 0.0430 -0.2995 0.1770 +22382TIP3 H222539 1.984 0.471 23.060 -1.6458 -0.3019 -0.4990 +22383TIP3 OH222540 7.801 7.268 0.137 -0.1657 0.4175 0.0828 +22383TIP3 H122541 7.750 7.187 0.143 -1.7039 1.3123 -0.3496 +22383TIP3 H222542 7.738 7.335 0.109 1.5742 1.2851 -2.0919 +22384TIP3 OH222543 3.459 10.085 22.851 0.3630 -0.0262 -0.2005 +22384TIP3 H122544 3.526 10.030 22.810 1.6576 1.3401 0.0056 +22384TIP3 H222545 3.441 10.043 22.935 -0.9438 -1.8164 -1.3144 +22385TIP3 OH222546 7.052 1.098 15.845 0.3047 -0.3439 0.1105 +22385TIP3 H122547 7.142 1.080 15.817 -0.6220 -0.4559 -3.2177 +22385TIP3 H222548 7.027 1.176 15.795 -1.5449 -0.4817 0.7571 +22386TIP3 OH222549 6.841 5.833 20.879 0.0682 0.1233 -0.7861 +22386TIP3 H122550 6.933 5.853 20.861 -0.0827 1.5230 -0.0853 +22386TIP3 H222551 6.832 5.741 20.852 1.7961 -0.2178 -0.3795 +22387TIP3 OH222552 6.110 8.550 20.435 0.5760 -0.1003 -0.2535 +22387TIP3 H122553 6.180 8.615 20.439 -1.1977 1.8383 1.1688 +22387TIP3 H222554 6.103 8.516 20.524 -0.5196 0.0053 -0.2842 +22388TIP3 OH222555 4.532 2.984 1.642 0.3746 0.2510 -0.4551 +22388TIP3 H122556 4.551 3.077 1.633 -0.5889 0.4685 -0.3915 +22388TIP3 H222557 4.557 2.963 1.732 -0.6711 0.7795 -0.0288 +22389TIP3 OH222558 6.203 9.005 18.068 -0.0002 -0.7436 -0.1305 +22389TIP3 H122559 6.299 9.003 18.066 0.1552 1.3257 1.6339 +22389TIP3 H222560 6.180 9.077 18.010 -0.4078 -0.5761 0.2348 +22390TIP3 OH222561 10.892 4.362 19.799 -0.3908 -0.1372 0.0985 +22390TIP3 H122562 10.911 4.283 19.849 0.5591 0.1341 0.1834 +22390TIP3 H222563 10.798 4.357 19.781 -0.5975 -0.6136 1.2493 +22391TIP3 OH222564 2.593 6.725 0.851 0.3089 -0.2703 -0.0994 +22391TIP3 H122565 2.669 6.744 0.796 0.7810 1.1200 0.9848 +22391TIP3 H222566 2.630 6.695 0.934 -0.3668 -0.7794 0.0264 +22392TIP3 OH222567 5.038 3.113 19.806 -0.6450 -0.5172 -0.0948 +22392TIP3 H122568 4.985 3.117 19.885 -1.1247 0.7752 -0.4569 +22392TIP3 H222569 5.033 3.201 19.769 -0.8783 -1.2305 -1.8639 +22393TIP3 OH222570 0.405 1.348 21.767 0.5274 -0.6903 -1.0293 +22393TIP3 H122571 0.311 1.361 21.779 0.6321 -1.0779 0.5050 +22393TIP3 H222572 0.439 1.436 21.751 -0.2204 -0.6961 -2.9290 +22394TIP3 OH222573 6.767 7.982 20.073 0.0848 -0.0624 0.0016 +22394TIP3 H122574 6.725 7.910 20.120 -0.0222 -0.0162 -0.0211 +22394TIP3 H222575 6.709 8.057 20.088 0.6594 0.2305 0.7670 +22395TIP3 OH222576 8.931 7.423 22.879 -0.3780 -0.4662 0.0813 +22395TIP3 H122577 8.910 7.393 22.968 -0.8091 0.9461 0.4795 +22395TIP3 H222578 8.902 7.352 22.822 -0.7382 -1.0982 1.0255 +22396TIP3 OH222579 9.567 2.076 23.374 0.5535 -0.3607 -0.3429 +22396TIP3 H122580 9.621 1.997 23.366 -1.3796 -1.8132 0.2073 +22396TIP3 H222581 9.490 2.057 23.320 -1.3081 -0.1380 2.0890 +22397TIP3 OH222582 2.238 1.325 21.319 -0.1780 0.3107 -0.3785 +22397TIP3 H122583 2.179 1.249 21.321 -1.3904 1.2039 -0.7868 +22397TIP3 H222584 2.271 1.331 21.408 0.3848 -1.0266 -0.4726 +22398TIP3 OH222585 11.632 4.366 2.536 -0.3204 0.5023 0.3875 +22398TIP3 H122586 11.671 4.453 2.533 -1.6344 1.0803 -0.7244 +22398TIP3 H222587 11.537 4.381 2.536 -0.5800 -0.9305 0.3499 +22399TIP3 OH222588 0.261 3.854 21.017 0.0691 0.1778 -0.6322 +22399TIP3 H122589 0.205 3.850 20.940 -0.5495 0.0736 -0.1877 +22399TIP3 H222590 0.231 3.781 21.072 1.4907 -0.6890 -0.9444 +22400TIP3 OH222591 0.451 5.069 3.066 0.1412 -0.1288 0.0318 +22400TIP3 H122592 0.373 5.093 3.015 0.4531 -1.3665 -1.0884 +22400TIP3 H222593 0.464 4.976 3.047 0.9229 -0.3519 1.5416 +22401TIP3 OH222594 9.659 11.237 22.149 -0.1492 0.6547 0.5490 +22401TIP3 H122595 9.587 11.300 22.139 1.2145 2.4850 1.7514 +22401TIP3 H222596 9.728 11.270 22.091 0.3923 -0.0660 0.7722 +22402TIP3 OH222597 1.528 9.196 3.512 0.3168 -0.4902 0.1697 +22402TIP3 H122598 1.612 9.203 3.468 0.2484 0.3518 0.1513 +22402TIP3 H222599 1.464 9.189 3.441 0.3505 -0.9186 0.1795 +22403TIP3 OH222600 7.264 4.376 4.469 -0.3826 -0.1019 -0.4741 +22403TIP3 H122601 7.174 4.404 4.483 -0.4888 -0.1348 -1.0693 +22403TIP3 H222602 7.288 4.413 4.384 -0.0836 -0.7036 -0.6577 +22404TIP3 OH222603 4.125 6.027 19.338 0.8794 -0.3621 0.0280 +22404TIP3 H122604 4.050 6.080 19.366 1.0389 -0.4773 0.6854 +22404TIP3 H222605 4.092 5.976 19.265 0.4867 0.0365 -0.0777 +22405TIP3 OH222606 6.166 3.406 1.903 -0.2339 -0.2256 -0.8366 +22405TIP3 H122607 6.089 3.397 1.959 0.5500 -4.2109 -0.1394 +22405TIP3 H222608 6.234 3.442 1.961 -0.9077 1.2054 -0.8839 +22406TIP3 OH222609 5.106 4.737 1.391 0.2369 -0.3083 -0.2065 +22406TIP3 H122610 5.171 4.781 1.335 0.1862 2.1184 1.5093 +22406TIP3 H222611 5.156 4.672 1.439 0.6911 -0.9124 -1.4521 +22407TIP3 OH222612 4.872 9.740 2.980 -0.4371 0.3361 0.6786 +22407TIP3 H122613 4.813 9.814 2.992 -0.1634 0.4674 1.2964 +22407TIP3 H222614 4.834 9.689 2.909 0.2993 1.9882 -0.9901 +22408TIP3 OH222615 10.135 4.767 0.589 -0.6727 0.6038 0.1409 +22408TIP3 H122616 10.061 4.738 0.535 0.1255 -1.4782 0.0567 +22408TIP3 H222617 10.100 4.838 0.643 -2.5430 0.1105 -0.3571 +22409TIP3 OH222618 3.809 9.726 21.896 -0.4083 -0.1209 -0.1213 +22409TIP3 H122619 3.739 9.787 21.874 1.1303 0.8712 -2.6999 +22409TIP3 H222620 3.857 9.714 21.814 2.4236 -0.7735 1.5052 +22410TIP3 OH222621 11.020 7.833 1.157 0.4211 -0.1124 -0.2743 +22410TIP3 H122622 11.047 7.922 1.180 0.8145 -0.2969 -0.0069 +22410TIP3 H222623 10.966 7.805 1.231 -0.6861 0.3170 -0.8824 +22411TIP3 OH222624 11.122 2.019 2.808 -0.3313 0.0076 -0.0891 +22411TIP3 H122625 11.113 2.020 2.903 -0.2238 0.9840 -0.0786 +22411TIP3 H222626 11.045 2.066 2.775 0.8938 1.9821 -0.3289 +22412TIP3 OH222627 2.968 9.270 1.211 -0.3813 -0.4467 -0.4839 +22412TIP3 H122628 2.929 9.309 1.133 -1.2623 1.2481 0.7497 +22412TIP3 H222629 2.933 9.180 1.213 -3.9257 0.7749 0.2195 +22413TIP3 OH222630 0.490 4.798 22.201 -0.3792 -0.3778 -0.3076 +22413TIP3 H122631 0.513 4.864 22.136 1.0174 -1.1329 -0.6223 +22413TIP3 H222632 0.449 4.847 22.273 -0.6588 0.6331 -1.1411 +22414TIP3 OH222633 1.749 2.985 21.686 -0.6027 -0.1499 -0.5024 +22414TIP3 H122634 1.685 3.052 21.662 -0.1311 1.1102 1.4852 +22414TIP3 H222635 1.803 3.027 21.752 1.7261 -1.4933 -1.4468 +22415TIP3 OH222636 6.294 3.897 1.094 0.1654 0.4136 0.4116 +22415TIP3 H122637 6.257 3.959 1.158 -1.0093 -1.0088 1.1702 +22415TIP3 H222638 6.387 3.895 1.114 -0.4532 -2.2071 4.2390 +22416TIP3 OH222639 3.105 6.195 21.256 -0.2552 0.1472 0.2438 +22416TIP3 H122640 3.065 6.232 21.177 0.9272 -0.1968 -0.5421 +22416TIP3 H222641 3.094 6.101 21.248 -2.3505 0.2038 1.7481 +22417TIP3 OH222642 2.045 5.806 2.290 -0.1122 0.3807 -0.5892 +22417TIP3 H122643 2.069 5.715 2.308 -1.8150 0.1347 0.7162 +22417TIP3 H222644 2.099 5.830 2.215 1.0281 -1.4101 -0.4270 +22418TIP3 OH222645 6.298 3.233 7.758 0.2040 -0.5468 0.4688 +22418TIP3 H122646 6.277 3.159 7.701 -0.2976 -0.5583 0.6647 +22418TIP3 H222647 6.213 3.266 7.787 0.2270 2.1210 -2.1430 +22419TIP3 OH222648 9.432 7.112 22.739 0.3746 -0.1992 -0.1845 +22419TIP3 H122649 9.441 7.133 22.832 -0.0772 0.6478 -0.3233 +22419TIP3 H222650 9.371 7.178 22.705 1.0562 -0.0765 -1.2205 +22420TIP3 OH222651 0.318 7.443 22.331 -0.3685 0.2481 -0.2890 +22420TIP3 H122652 0.313 7.538 22.333 2.0020 0.5012 -2.1874 +22420TIP3 H222653 0.258 7.417 22.261 0.4654 0.5397 -1.1269 +22421TIP3 OH222654 5.332 11.648 3.438 0.5783 0.3909 -0.4232 +22421TIP3 H122655 5.347 11.709 3.364 0.6848 -1.5943 -2.1274 +22421TIP3 H222656 5.237 11.642 3.445 0.5579 -0.2632 -1.1621 +22422TIP3 OH222657 2.089 3.794 2.958 0.1332 0.4563 0.6364 +22422TIP3 H122658 2.104 3.719 2.900 -0.5614 1.3833 -0.7898 +22422TIP3 H222659 2.175 3.834 2.967 -0.1207 1.7198 -1.8149 +22423TIP3 OH222660 3.633 1.010 2.363 -0.2245 -0.0400 -0.3683 +22423TIP3 H122661 3.582 1.048 2.435 -0.2180 -0.6417 -0.0418 +22423TIP3 H222662 3.603 1.057 2.286 0.9928 1.8460 0.2274 +22424TIP3 OH222663 7.750 6.005 19.459 0.1327 0.6170 -0.3998 +22424TIP3 H122664 7.724 5.916 19.435 -2.0972 1.3437 -0.9598 +22424TIP3 H222665 7.753 6.004 19.554 0.4403 -0.1489 -0.4134 +22425TIP3 OH222666 10.117 6.220 22.449 -0.5329 0.6510 -0.7119 +22425TIP3 H122667 10.081 6.246 22.534 1.0657 -1.8512 0.8688 +22425TIP3 H222668 10.199 6.269 22.442 0.1300 -0.2975 0.0229 +22426TIP3 OH222669 2.546 4.766 20.804 -0.1710 -0.4478 0.1129 +22426TIP3 H122670 2.471 4.815 20.838 0.5997 -0.7911 2.5335 +22426TIP3 H222671 2.618 4.789 20.863 1.7610 0.1266 -2.3185 +22427TIP3 OH222672 4.192 11.464 8.666 0.2463 -0.4460 0.2188 +22427TIP3 H122673 4.111 11.484 8.711 1.5980 0.6702 2.3185 +22427TIP3 H222674 4.212 11.374 8.690 1.1253 0.2381 2.2974 +22428TIP3 OH222675 9.234 11.289 3.147 0.3656 -0.4723 -0.1935 +22428TIP3 H122676 9.328 11.310 3.150 0.2090 0.1931 1.0392 +22428TIP3 H222677 9.207 11.315 3.059 0.8919 1.5121 0.1696 +22429TIP3 OH222678 6.014 5.135 19.642 -0.0710 1.4167 0.2982 +22429TIP3 H122679 5.927 5.112 19.673 -0.1233 1.8431 0.4670 +22429TIP3 H222680 6.010 5.228 19.623 0.2427 1.3637 -0.0514 +22430TIP3 OH222681 2.326 0.665 2.768 0.5599 -0.6413 -0.0185 +22430TIP3 H122682 2.377 0.585 2.776 0.1258 -1.3237 -2.8190 +22430TIP3 H222683 2.247 0.639 2.720 0.7073 1.5004 -1.6128 +22431TIP3 OH222684 7.994 4.725 11.178 -0.1523 -0.4512 0.7879 +22431TIP3 H122685 7.968 4.692 11.264 -1.7921 1.4490 1.1112 +22431TIP3 H222686 8.035 4.810 11.196 1.5138 -0.9944 -0.1827 +22432TIP3 OH222687 10.746 7.726 21.797 -0.2568 -0.2299 -0.0643 +22432TIP3 H122688 10.767 7.632 21.800 -0.8123 -0.3303 2.3227 +22432TIP3 H222689 10.687 7.734 21.722 1.0853 -1.4683 -1.3285 +22433TIP3 OH222690 3.708 6.767 11.972 0.4653 -0.2423 -0.3507 +22433TIP3 H122691 3.739 6.717 11.897 -2.9828 0.1663 -2.2138 +22433TIP3 H222692 3.670 6.701 12.030 -2.2786 -0.1135 -1.8761 +22434TIP3 OH222693 11.430 6.658 3.597 -0.4559 -0.3793 -1.1844 +22434TIP3 H122694 11.365 6.688 3.661 0.3326 -1.1598 0.0286 +22434TIP3 H222695 11.406 6.567 3.581 -0.3510 -0.3278 -1.6406 +22435TIP3 OH222696 0.573 8.197 0.966 0.3632 -0.1983 0.5107 +22435TIP3 H122697 0.650 8.228 1.013 0.4448 0.2201 0.1159 +22435TIP3 H222698 0.608 8.150 0.890 0.2597 1.1217 -0.3988 +22436TIP3 OH222699 3.666 8.109 3.194 0.1920 -1.1946 -0.5064 +22436TIP3 H122700 3.709 8.194 3.191 -0.1015 -1.0297 -0.1069 +22436TIP3 H222701 3.574 8.129 3.207 0.3552 -1.5961 1.6480 +22437TIP3 OH222702 4.332 0.592 21.207 -0.0905 0.0839 0.0940 +22437TIP3 H122703 4.384 0.604 21.128 -1.0446 -0.3167 -0.6208 +22437TIP3 H222704 4.275 0.518 21.187 -1.6228 1.1129 0.4598 +22438TIP3 OH222705 11.575 0.101 1.229 -0.0910 0.2760 -0.5501 +22438TIP3 H122706 11.560 0.043 1.155 0.2365 -0.6581 0.0900 +22438TIP3 H222707 11.487 0.122 1.261 -0.2159 -1.2468 0.2261 +22439TIP3 OH222708 3.010 0.863 21.784 0.3430 1.0320 -0.4606 +22439TIP3 H122709 3.095 0.889 21.749 0.1437 0.9589 -0.9926 +22439TIP3 H222710 2.989 0.932 21.847 2.1219 -0.3728 1.8581 +22440TIP3 OH222711 7.280 5.268 15.385 0.2716 0.2086 -0.2888 +22440TIP3 H122712 7.186 5.271 15.369 0.3485 -1.9662 -1.5950 +22440TIP3 H222713 7.288 5.233 15.473 -0.1106 1.7513 0.3900 +22441TIP3 OH222714 5.587 0.101 1.881 0.5481 -0.0275 0.0896 +22441TIP3 H122715 5.628 0.180 1.917 0.4554 -0.0429 0.2274 +22441TIP3 H222716 5.658 0.057 1.834 0.3390 0.7281 -0.9771 +22442TIP3 OH222717 11.634 10.811 3.426 -0.5802 0.2243 0.1433 +22442TIP3 H122718 11.647 10.838 3.517 -1.6433 0.1857 0.3171 +22442TIP3 H222719 11.612 10.718 3.431 1.5239 -0.3592 -0.3400 +22443TIP3 OH222720 7.638 1.232 20.063 -0.5761 0.2899 0.3123 +22443TIP3 H122721 7.702 1.283 20.014 1.0397 -2.9845 -1.2988 +22443TIP3 H222722 7.565 1.219 20.001 0.0331 -1.1506 -0.1422 +22444TIP3 OH222723 6.331 7.815 0.999 0.8082 0.0251 0.1758 +22444TIP3 H122724 6.322 7.847 1.090 0.0881 -0.7696 0.3903 +22444TIP3 H222725 6.364 7.726 1.008 2.2299 0.4621 -0.4111 +22445TIP3 OH222726 6.416 7.529 20.124 0.8191 -0.4800 -0.3362 +22445TIP3 H122727 6.334 7.510 20.170 0.7185 2.1191 0.6970 +22445TIP3 H222728 6.451 7.442 20.102 -1.3055 -1.7040 0.7620 +22446TIP3 OH222729 8.902 3.464 0.947 -0.0702 0.2242 -0.0783 +22446TIP3 H122730 8.868 3.448 1.035 0.9313 -1.6176 0.0312 +22446TIP3 H222731 8.938 3.380 0.920 -0.4694 0.7133 -2.3227 +22447TIP3 OH222732 0.590 8.180 10.723 0.3369 -0.2523 -0.0914 +22447TIP3 H122733 0.593 8.227 10.640 1.4053 1.7495 0.9949 +22447TIP3 H222734 0.636 8.098 10.706 2.1995 0.9265 -1.0528 +22448TIP3 OH222735 1.497 10.681 12.949 0.2495 0.0426 0.0237 +22448TIP3 H122736 1.537 10.604 12.910 -2.1650 -1.7948 0.9364 +22448TIP3 H222737 1.439 10.716 12.882 1.3495 1.1248 -0.3944 +22449TIP3 OH222738 11.600 2.444 21.617 0.5771 0.4346 -0.0869 +22449TIP3 H122739 11.523 2.483 21.657 0.9439 -0.0702 1.1579 +22449TIP3 H222740 11.606 2.485 21.530 -2.1010 -0.8135 -0.9688 +22450TIP3 OH222741 6.075 11.590 0.193 0.1006 -0.1465 -0.5039 +22450TIP3 H122742 6.128 11.523 0.149 1.4166 0.9895 -0.7272 +22450TIP3 H222743 6.055 11.653 0.124 -0.3189 0.1635 -0.1002 +22451TIP3 OH222744 5.640 1.920 2.288 -0.2396 -0.0521 0.2407 +22451TIP3 H122745 5.556 1.883 2.260 -1.0158 1.0284 1.0603 +22451TIP3 H222746 5.670 1.860 2.357 -0.2460 -0.5421 -0.1765 +22452TIP3 OH222747 0.207 0.384 0.166 0.1139 0.4672 0.7309 +22452TIP3 H122748 0.217 0.345 0.079 0.8046 1.1678 0.4832 +22452TIP3 H222749 0.139 0.450 0.155 -0.2101 0.1576 0.8649 +22453TIP3 OH222750 1.032 3.830 20.169 -0.7030 0.6731 0.6268 +22453TIP3 H122751 0.991 3.914 20.190 0.3570 1.5069 -0.4337 +22453TIP3 H222752 1.108 3.826 20.228 0.8833 1.8705 -1.2009 +22454TIP3 OH222753 11.636 0.240 21.725 -0.6279 -0.4563 -0.5010 +22454TIP3 H122754 11.549 0.259 21.760 -0.7520 1.2561 -1.6382 +22454TIP3 H222755 11.691 0.313 21.754 0.4078 -1.4005 0.0179 +22455TIP3 OH222756 0.347 7.273 10.754 0.1671 -0.1219 1.0530 +22455TIP3 H122757 0.269 7.299 10.705 0.2680 -1.2459 0.2486 +22455TIP3 H222758 0.338 7.317 10.838 0.0085 1.8959 0.0394 +22456TIP3 OH222759 9.918 7.251 12.720 -0.5670 0.2695 0.0943 +22456TIP3 H122760 9.831 7.226 12.753 -0.3746 0.3286 0.6597 +22456TIP3 H222761 9.914 7.232 12.626 -0.5909 -1.4895 0.4075 +22457TIP3 OH222762 9.764 9.101 10.690 -0.4821 0.0811 0.0479 +22457TIP3 H122763 9.703 9.108 10.763 -0.1146 1.0075 0.2925 +22457TIP3 H222764 9.729 9.161 10.623 -0.2402 0.0646 -0.0966 +22458TIP3 OH222765 11.596 7.951 0.436 -0.5943 0.1370 -0.7598 +22458TIP3 H122766 11.590 7.933 0.342 0.3217 -0.2052 -0.7623 +22458TIP3 H222767 11.528 8.016 0.452 -0.2601 0.7753 -1.8164 +22459TIP3 OH222768 1.652 8.725 0.612 -0.8211 -0.1164 0.0665 +22459TIP3 H122769 1.590 8.711 0.683 -1.2798 -0.4551 -0.3861 +22459TIP3 H222770 1.724 8.664 0.629 -0.6064 0.2833 0.5985 +22460TIP3 OH222771 6.866 10.034 1.630 0.4127 -0.0827 -0.5939 +22460TIP3 H122772 6.808 10.066 1.698 0.2532 -1.3939 -0.0861 +22460TIP3 H222773 6.810 9.980 1.574 1.1256 -1.5091 0.0016 +22461TIP3 OH222774 10.960 9.810 3.085 -0.3174 -0.3165 -0.2093 +22461TIP3 H122775 10.987 9.722 3.110 0.3545 0.1773 0.8649 +22461TIP3 H222776 10.983 9.865 3.160 -0.6975 0.7842 -0.8686 +22462TIP3 OH222777 8.517 7.319 23.347 -0.6007 -0.0545 0.3058 +22462TIP3 H122778 8.486 7.241 23.300 0.1765 0.5419 -1.2641 +22462TIP3 H222779 8.552 7.285 23.430 -2.7217 -1.0437 0.8579 +22463TIP3 OH222780 4.257 0.892 8.252 0.0018 0.1584 0.0094 +22463TIP3 H122781 4.329 0.871 8.192 1.8684 0.8390 1.8832 +22463TIP3 H222782 4.276 0.843 8.331 -1.6110 0.3851 0.5782 +22464TIP3 OH222783 0.325 1.935 23.192 -1.0932 -0.0897 -0.1735 +22464TIP3 H122784 0.382 2.002 23.229 0.9916 -1.0526 -1.4681 +22464TIP3 H222785 0.324 1.866 23.258 -1.9523 0.5089 0.4628 +22465TIP3 OH222786 4.094 1.325 2.589 0.5396 0.3239 -0.0776 +22465TIP3 H122787 4.094 1.398 2.527 1.5046 -1.7754 -2.7532 +22465TIP3 H222788 4.183 1.323 2.623 0.3889 0.6357 0.3463 +22466TIP3 OH222789 10.839 4.828 2.265 0.3767 -0.1813 -0.5708 +22466TIP3 H122790 10.911 4.880 2.298 -0.1321 -0.0807 0.4212 +22466TIP3 H222791 10.879 4.766 2.204 1.1790 0.3951 -0.6305 +22467TIP3 OH222792 11.281 5.777 21.245 0.1597 0.2927 0.2487 +22467TIP3 H122793 11.281 5.847 21.180 -1.6609 0.3512 0.2719 +22467TIP3 H222794 11.243 5.702 21.200 0.5440 -0.2022 0.7292 +22468TIP3 OH222795 2.266 8.710 21.993 0.4190 -0.7518 0.0144 +22468TIP3 H122796 2.323 8.653 21.941 0.1829 -0.8972 -0.0890 +22468TIP3 H222797 2.324 8.778 22.027 0.3266 0.2531 -1.7178 +22469TIP3 OH222798 7.401 1.429 0.206 0.3805 -0.0208 -0.1389 +22469TIP3 H122799 7.446 1.381 0.276 0.0875 0.4699 0.3971 +22469TIP3 H222800 7.439 1.516 0.208 0.4673 -0.0444 -0.6906 +22470TIP3 OH222801 2.177 5.826 22.629 -0.3287 0.4779 0.0540 +22470TIP3 H122802 2.163 5.732 22.645 -0.5319 0.5548 0.3258 +22470TIP3 H222803 2.098 5.868 22.661 0.1377 0.8338 0.7746 +22471TIP3 OH222804 3.259 8.409 14.905 0.5775 0.0188 -0.7696 +22471TIP3 H122805 3.244 8.380 14.815 -2.1316 0.3317 -0.4964 +22471TIP3 H222806 3.254 8.328 14.957 0.9809 -0.0045 -0.7594 +22472TIP3 OH222807 3.144 1.998 21.794 -0.5405 -0.2841 -0.4999 +22472TIP3 H122808 3.098 2.081 21.779 -0.3139 -0.0145 0.2365 +22472TIP3 H222809 3.139 1.985 21.889 1.2508 -0.0305 -0.3395 +22473TIP3 OH222810 2.773 9.957 23.071 -0.4923 -0.3794 -0.1271 +22473TIP3 H122811 2.818 9.876 23.048 1.7446 0.1143 2.0706 +22473TIP3 H222812 2.747 9.995 22.987 0.9726 -1.9651 -1.3780 +22474TIP3 OH222813 0.783 6.325 1.524 -0.6675 -1.0074 0.4878 +22474TIP3 H122814 0.802 6.252 1.464 -1.6789 -0.9148 0.0293 +22474TIP3 H222815 0.756 6.396 1.466 -2.0352 -1.0329 1.0506 +22475TIP3 OH222816 0.646 5.577 14.271 0.1962 -0.1181 -0.3638 +22475TIP3 H122817 0.731 5.552 14.237 0.8755 1.0506 0.3979 +22475TIP3 H222818 0.650 5.555 14.364 -0.0183 0.6958 -0.1565 +22476TIP3 OH222819 5.635 11.181 23.274 0.4447 -0.5293 0.3653 +22476TIP3 H122820 5.669 11.251 23.218 -1.1228 0.4402 0.5704 +22476TIP3 H222821 5.612 11.225 23.356 -0.5549 -1.2693 0.4999 +22477TIP3 OH222822 2.703 5.147 20.894 -0.1309 -0.0327 0.7113 +22477TIP3 H122823 2.765 5.094 20.844 -0.3294 -2.0079 2.4147 +22477TIP3 H222824 2.654 5.196 20.828 0.7114 -1.2626 -0.8932 +22478TIP3 OH222825 7.210 8.560 1.871 0.0324 -0.0923 0.1690 +22478TIP3 H122826 7.180 8.507 1.797 -0.4717 -0.4390 0.6177 +22478TIP3 H222827 7.305 8.548 1.871 0.4297 2.1032 -2.1033 +22479TIP3 OH222828 11.378 10.605 14.900 0.1563 -0.8569 0.0890 +22479TIP3 H122829 11.404 10.541 14.966 0.4322 -0.9584 -0.1114 +22479TIP3 H222830 11.314 10.660 14.943 -1.0228 -2.0221 -0.0964 +22480TIP3 OH222831 6.257 9.515 23.271 0.2076 -0.4286 -0.4868 +22480TIP3 H122832 6.309 9.533 23.192 -0.4179 -0.5996 -0.9499 +22480TIP3 H222833 6.294 9.572 23.338 -0.8268 1.6087 -1.5432 +22481TIP3 OH222834 5.705 2.207 21.817 -0.5445 -0.4097 0.5048 +22481TIP3 H122835 5.687 2.115 21.802 -1.3432 -0.0653 -0.7921 +22481TIP3 H222836 5.787 2.223 21.770 -0.5668 -0.3800 0.4758 +22482TIP3 OH222837 9.568 7.293 1.108 -0.2486 -0.1976 0.0256 +22482TIP3 H122838 9.538 7.203 1.104 -1.3390 0.1682 -0.3108 +22482TIP3 H222839 9.526 7.329 1.186 -0.8140 0.3620 -0.5284 +22483TIP3 OH222840 8.977 7.215 2.438 0.6777 -0.1490 0.1239 +22483TIP3 H122841 8.991 7.269 2.517 2.6927 0.9504 -0.8982 +22483TIP3 H222842 8.893 7.245 2.403 -0.3948 -0.8505 1.9564 +22484TIP3 OH222843 7.340 5.972 11.259 0.5548 0.1694 -0.3023 +22484TIP3 H122844 7.424 5.928 11.274 -0.0305 -0.7747 0.3834 +22484TIP3 H222845 7.334 5.982 11.164 0.6541 -1.4259 -0.5156 +22485TIP3 OH222846 7.184 5.803 0.693 -0.4290 0.7671 0.5027 +22485TIP3 H122847 7.220 5.782 0.778 0.8041 -3.3931 -0.8229 +22485TIP3 H222848 7.090 5.784 0.701 0.0385 -1.8975 0.4404 +22486TIP3 OH222849 5.240 2.150 20.701 0.2371 -0.0652 -0.1624 +22486TIP3 H122850 5.333 2.162 20.720 0.1944 2.2081 -1.1445 +22486TIP3 H222851 5.237 2.120 20.610 0.0199 -1.2875 0.2255 +22487TIP3 OH222852 7.329 6.333 23.550 0.7697 0.0841 -0.1580 +22487TIP3 H122853 7.380 6.349 23.470 2.9719 -0.0979 1.1234 +22487TIP3 H222854 7.320 6.419 23.590 1.4212 -0.0776 0.3592 +22488TIP3 OH222855 3.230 0.241 22.353 -0.3263 0.8136 0.1630 +22488TIP3 H122856 3.248 0.290 22.433 -0.0071 -0.8910 1.1652 +22488TIP3 H222857 3.268 0.295 22.283 0.7787 1.5696 1.3142 +22489TIP3 OH222858 11.595 3.064 9.557 -0.4537 -0.3455 0.0644 +22489TIP3 H122859 11.586 3.120 9.480 0.4898 -0.3563 -0.0672 +22489TIP3 H222860 11.506 3.050 9.587 -0.7646 0.4801 -0.4386 +22490TIP3 OH222861 8.528 7.103 4.102 0.0979 -0.2230 -0.6633 +22490TIP3 H122862 8.510 7.189 4.140 0.2232 -0.1559 -0.7567 +22490TIP3 H222863 8.619 7.107 4.074 0.3434 -0.6448 0.0348 +22491TIP3 OH222864 7.878 10.473 10.358 0.0528 0.3176 -0.2457 +22491TIP3 H122865 7.947 10.497 10.297 1.7088 -1.5801 0.7483 +22491TIP3 H222866 7.818 10.418 10.307 0.6981 -0.1575 -0.5026 +22492TIP3 OH222867 11.699 10.767 2.156 0.2328 0.2718 -0.3520 +22492TIP3 H122868 11.701 10.751 2.062 -0.5775 -0.2295 -0.2936 +22492TIP3 H222869 11.629 10.832 2.168 -0.2274 -0.2834 -0.0137 +22493TIP3 OH222870 10.735 10.924 1.891 -0.1303 -0.5814 -0.0520 +22493TIP3 H122871 10.735 10.904 1.798 1.8179 -0.7803 -0.0371 +22493TIP3 H222872 10.642 10.924 1.915 -0.6536 -0.7965 -1.9119 +22494TIP3 OH222873 10.952 0.952 21.048 0.5134 -0.3815 -0.6059 +22494TIP3 H122874 10.997 0.875 21.084 -1.5914 -0.4894 2.2110 +22494TIP3 H222875 10.991 1.026 21.095 0.5302 -0.0429 -1.1518 +22495TIP3 OH222876 8.430 2.164 13.879 -0.0322 -1.0444 -0.1745 +22495TIP3 H122877 8.376 2.136 13.805 0.6384 -0.9411 -0.7115 +22495TIP3 H222878 8.371 2.161 13.954 -1.5135 1.4710 -1.1109 +22496TIP3 OH222879 2.188 3.783 9.077 0.1798 0.2584 0.2305 +22496TIP3 H122880 2.280 3.804 9.092 0.0260 1.5333 -0.5289 +22496TIP3 H222881 2.188 3.720 9.005 0.5091 -0.7084 1.0483 +22497TIP3 OH222882 5.781 11.617 21.924 0.3917 -0.2042 -0.6190 +22497TIP3 H122883 5.701 11.661 21.953 -0.8815 -2.8600 0.2536 +22497TIP3 H222884 5.755 11.570 21.844 1.3454 -0.3038 -0.8770 +22498TIP3 OH222885 8.194 2.972 22.351 0.0428 -0.4270 0.0969 +22498TIP3 H122886 8.137 2.923 22.292 -1.6155 0.9653 0.4462 +22498TIP3 H222887 8.246 3.028 22.294 -0.5294 -0.1121 -0.1180 +22499TIP3 OH222888 3.570 6.085 13.265 -0.3816 0.4538 -0.1288 +22499TIP3 H122889 3.527 6.020 13.322 0.7139 -0.1510 0.0371 +22499TIP3 H222890 3.498 6.132 13.224 -1.2131 -0.6528 0.0071 +22500TIP3 OH222891 6.898 4.038 23.142 -0.5383 -0.2423 -0.3587 +22500TIP3 H122892 6.892 4.026 23.047 -1.2116 0.5983 -0.4437 +22500TIP3 H222893 6.936 4.126 23.152 -0.2505 -0.4208 0.1534 +22501TIP3 OH222894 9.943 1.735 0.981 0.1319 -0.1656 0.5302 +22501TIP3 H122895 10.001 1.686 1.040 0.3211 -1.1425 -0.4406 +22501TIP3 H222896 9.914 1.809 1.034 1.1561 -0.4123 1.5024 +22502TIP3 OH222897 7.678 5.801 2.292 -0.0435 -0.4126 0.0944 +22502TIP3 H122898 7.747 5.854 2.251 -0.6344 1.3412 1.2534 +22502TIP3 H222899 7.598 5.827 2.247 -0.2897 -0.5635 0.4412 +22503TIP3 OH222900 11.084 0.640 22.190 -0.2383 0.6027 0.6465 +22503TIP3 H122901 11.020 0.570 22.184 -0.3377 0.5687 1.8454 +22503TIP3 H222902 11.095 0.655 22.284 1.8350 0.3095 0.5027 +22504TIP3 OH222903 9.442 0.846 9.210 0.1176 0.3924 0.3334 +22504TIP3 H122904 9.419 0.914 9.147 -0.7703 -0.5763 -0.4334 +22504TIP3 H222905 9.378 0.776 9.194 1.5444 -1.0084 0.4544 +22505TIP3 OH222906 7.031 4.745 0.756 -0.3948 -0.1197 0.0730 +22505TIP3 H122907 7.074 4.725 0.673 0.2735 0.0621 0.3728 +22505TIP3 H222908 6.987 4.829 0.740 -1.3050 -0.6778 -0.4719 +22506TIP3 OH222909 10.910 6.135 1.571 -0.2844 -0.2999 0.4792 +22506TIP3 H122910 10.955 6.219 1.574 -0.7959 0.0225 -0.5563 +22506TIP3 H222911 10.819 6.156 1.554 -0.8817 -0.9535 2.5231 +22507TIP3 OH222912 7.714 10.592 10.662 0.0928 -0.3106 -0.0814 +22507TIP3 H122913 7.620 10.574 10.670 0.1656 -0.5039 0.3677 +22507TIP3 H222914 7.728 10.671 10.713 0.1271 -0.1121 -0.3919 +22508TIP3 OH222915 5.402 7.366 8.610 -0.1555 0.7789 -0.1353 +22508TIP3 H122916 5.308 7.374 8.624 -0.1123 0.0132 0.7001 +22508TIP3 H222917 5.434 7.323 8.689 0.6833 -0.3428 -1.0584 +22509TIP3 OH222918 10.783 2.727 2.232 -0.1723 0.2724 -0.0491 +22509TIP3 H122919 10.783 2.745 2.326 0.2200 -2.6609 0.6180 +22509TIP3 H222920 10.692 2.737 2.205 -0.5421 -0.2364 0.9673 +22510TIP3 OH222921 5.481 3.175 3.251 -0.0581 0.1841 0.5407 +22510TIP3 H122922 5.557 3.172 3.309 1.3889 1.8439 -1.0883 +22510TIP3 H222923 5.515 3.215 3.170 -2.3972 -0.1997 -0.7282 +22511TIP3 OH222924 6.065 7.450 20.480 0.0248 0.0147 0.3049 +22511TIP3 H122925 6.024 7.485 20.559 0.3974 -1.1494 1.0466 +22511TIP3 H222926 6.142 7.403 20.511 0.1488 -0.5208 -0.7413 +22512TIP3 OH222927 5.174 6.525 20.621 0.2103 -0.7594 0.2092 +22512TIP3 H122928 5.174 6.592 20.690 -0.9355 -0.0812 -0.4318 +22512TIP3 H222929 5.267 6.507 20.606 0.4908 -0.4775 1.5061 +22513TIP3 OH222930 3.625 11.099 2.396 0.2024 -0.1793 0.1737 +22513TIP3 H122931 3.634 11.186 2.434 -0.2585 -0.5163 1.0637 +22513TIP3 H222932 3.532 11.081 2.399 0.4127 -1.2021 1.1456 +22514TIP3 OH222933 5.663 1.663 9.666 0.0941 -0.5288 -0.6239 +22514TIP3 H122934 5.610 1.697 9.738 0.3042 -0.5601 -0.4519 +22514TIP3 H222935 5.609 1.675 9.588 -0.3104 -0.8885 -0.4042 +22515TIP3 OH222936 3.249 5.463 2.919 -0.9191 0.0426 -0.1908 +22515TIP3 H122937 3.195 5.482 2.996 -0.3471 -1.8786 0.7550 +22515TIP3 H222938 3.339 5.468 2.951 -0.5451 1.6534 -1.3730 +22516TIP3 OH222939 9.799 4.087 14.089 -0.0359 0.2981 0.0457 +22516TIP3 H122940 9.834 4.060 14.005 -1.9866 -1.9932 -0.1172 +22516TIP3 H222941 9.853 4.041 14.154 0.3094 0.6411 0.0086 +22517TIP3 OH222942 4.014 4.987 0.689 0.2803 -0.1575 -0.4307 +22517TIP3 H122943 4.008 5.015 0.780 1.5679 -0.9784 -0.0602 +22517TIP3 H222944 4.005 4.891 0.694 -3.1060 -0.0402 -1.5490 +22518TIP3 OH222945 0.720 10.492 13.601 -0.1878 0.0508 0.0257 +22518TIP3 H122946 0.698 10.438 13.525 0.0199 0.4008 -0.2828 +22518TIP3 H222947 0.787 10.442 13.647 -0.2806 -0.1401 -0.0471 +22519TIP3 OH222948 8.815 8.104 22.832 0.3410 0.0903 -0.9742 +22519TIP3 H122949 8.849 8.193 22.831 -0.6251 0.4694 -2.0211 +22519TIP3 H222950 8.732 8.110 22.879 0.5297 -0.3654 -0.5699 +22520TIP3 OH222951 8.384 5.530 22.663 -0.3447 -0.1181 -0.9372 +22520TIP3 H122952 8.308 5.530 22.721 0.8385 0.5953 0.7023 +22520TIP3 H222953 8.459 5.538 22.721 1.0446 -1.1388 -2.4744 +22521TIP3 OH222954 3.659 8.958 1.374 0.5586 0.2133 -0.3013 +22521TIP3 H122955 3.667 8.895 1.303 4.4817 -0.0296 0.1227 +22521TIP3 H222956 3.704 8.917 1.448 0.9780 2.4433 0.7793 +22522TIP3 OH222957 5.670 8.556 9.131 -0.9218 0.1829 0.2089 +22522TIP3 H122958 5.675 8.646 9.163 0.4033 -0.0320 0.6941 +22522TIP3 H222959 5.748 8.514 9.167 -0.9905 -0.8912 -0.8278 +22523TIP3 OH222960 9.067 7.475 1.448 0.0718 -0.0102 0.0601 +22523TIP3 H122961 8.975 7.500 1.447 0.0436 -0.1166 0.0204 +22523TIP3 H222962 9.075 7.417 1.524 -0.1143 -0.8550 -0.5625 +22524TIP3 OH222963 6.711 9.006 14.087 0.1474 0.9451 0.4451 +22524TIP3 H122964 6.733 9.084 14.037 -0.2053 1.1336 0.5805 +22524TIP3 H222965 6.743 9.025 14.176 -0.6489 1.2675 0.6703 +22525TIP3 OH222966 7.691 11.098 23.128 -0.4043 -0.8092 0.5056 +22525TIP3 H122967 7.602 11.067 23.139 -0.3516 -1.2169 -0.1612 +22525TIP3 H222968 7.741 11.020 23.104 -0.1827 -0.3185 -0.7291 +22526TIP3 OH222969 1.056 1.557 10.363 0.0804 -0.1555 0.2317 +22526TIP3 H122970 1.124 1.615 10.330 0.7881 -0.6340 0.8063 +22526TIP3 H222971 1.074 1.473 10.321 -1.6804 0.3067 -1.5575 +22527TIP3 OH222972 11.534 4.155 23.151 0.4600 0.9637 -0.0960 +22527TIP3 H122973 11.605 4.098 23.180 0.5731 1.4135 0.5428 +22527TIP3 H222974 11.577 4.225 23.103 0.2610 0.1525 -1.5268 +22528TIP3 OH222975 10.471 6.362 21.830 -0.3113 0.3564 0.1419 +22528TIP3 H122976 10.545 6.393 21.883 -0.4547 0.5090 0.2512 +22528TIP3 H222977 10.468 6.268 21.847 -0.2837 0.3860 0.3146 +22529TIP3 OH222978 5.487 11.617 22.754 0.4281 0.2757 0.2652 +22529TIP3 H122979 5.499 11.550 22.822 -1.5104 -0.1696 0.2307 +22529TIP3 H222980 5.407 11.663 22.780 0.1446 0.6893 -1.2450 +22530TIP3 OH222981 3.968 1.847 21.946 0.1466 -0.0297 -0.2908 +22530TIP3 H122982 3.906 1.775 21.961 -0.0550 0.3356 0.6440 +22530TIP3 H222983 3.951 1.874 21.856 -0.3589 -0.5993 -0.3729 +22531TIP3 OH222984 7.957 11.249 3.173 0.7529 0.4694 0.2828 +22531TIP3 H122985 7.955 11.159 3.139 1.2192 0.4275 0.3680 +22531TIP3 H222986 7.917 11.243 3.260 -0.1585 0.5242 -0.1161 +22532TIP3 OH222987 11.312 7.422 20.075 -0.3089 -0.3532 -0.0587 +22532TIP3 H122988 11.369 7.347 20.057 1.6874 0.4002 2.4361 +22532TIP3 H222989 11.360 7.498 20.041 0.7268 0.3865 2.7561 +22533TIP3 OH222990 1.199 2.926 3.772 -0.2481 -0.0475 -0.3886 +22533TIP3 H122991 1.233 2.839 3.752 -1.2482 -0.2046 -1.4956 +22533TIP3 H222992 1.151 2.915 3.854 -1.3106 -0.8066 -1.0886 +22534TIP3 OH222993 3.075 0.771 20.789 -0.1295 0.5076 0.5111 +22534TIP3 H122994 3.134 0.736 20.723 -3.2131 -0.1412 -2.1459 +22534TIP3 H222995 3.091 0.717 20.867 3.2411 0.9589 0.2539 +22535TIP3 OH222996 2.833 0.442 20.768 0.0163 0.5286 -0.5951 +22535TIP3 H122997 2.853 0.486 20.850 0.6847 -1.0534 0.1224 +22535TIP3 H222998 2.832 0.512 20.703 0.3322 1.6864 0.6119 +22536TIP3 OH222999 4.702 9.905 0.511 1.0123 0.4304 0.1050 +22536TIP3 H123000 4.690 9.835 0.576 0.9320 0.5990 0.2729 +22536TIP3 H223001 4.717 9.983 0.563 -0.1714 0.7824 -0.0559 +22537TIP3 OH223002 9.821 1.847 14.294 0.4990 -0.5068 0.2786 +22537TIP3 H123003 9.754 1.807 14.238 0.4842 -0.1574 0.0462 +22537TIP3 H223004 9.793 1.826 14.383 -1.4199 1.9117 0.3408 +22538TIP3 OH223005 9.575 10.007 1.747 -0.3366 -0.0318 0.4236 +22538TIP3 H123006 9.479 10.005 1.738 -0.4936 -0.1654 1.8700 +22538TIP3 H223007 9.596 9.921 1.785 0.4319 -0.2209 -0.3964 +22539TIP3 OH223008 9.148 7.523 23.481 -0.0093 0.0249 0.3728 +22539TIP3 H123009 9.059 7.491 23.495 -0.5225 1.5873 0.8130 +22539TIP3 H223010 9.155 7.533 23.386 0.3066 -1.7046 0.1737 +22540TIP3 OH223011 6.355 1.138 8.751 -0.3196 -0.0903 -0.0447 +22540TIP3 H123012 6.350 1.226 8.788 0.0610 -0.0704 -0.0438 +22540TIP3 H223013 6.336 1.150 8.658 -1.5467 -0.1755 0.1796 +22541TIP3 OH223014 10.545 10.221 12.743 -0.0655 -0.4712 -0.1867 +22541TIP3 H123015 10.544 10.212 12.839 -0.4340 1.1248 0.0013 +22541TIP3 H223016 10.620 10.277 12.725 -0.9994 0.6835 -0.6398 +22542TIP3 OH223017 3.938 7.745 22.439 -0.0628 0.3460 -0.4262 +22542TIP3 H123018 3.870 7.704 22.493 -0.4123 2.6254 0.9861 +22542TIP3 H223019 3.890 7.799 22.376 0.3812 -1.5212 -2.5008 +22543TIP3 OH223020 9.759 8.625 3.819 0.1300 -0.1769 -0.1851 +22543TIP3 H123021 9.697 8.581 3.877 0.7613 -0.4580 0.2907 +22543TIP3 H223022 9.835 8.568 3.817 0.1539 -0.1313 -1.2429 +22544TIP3 OH223023 5.817 10.103 21.519 0.1844 0.4855 0.2214 +22544TIP3 H123024 5.861 10.153 21.451 0.2395 -0.6209 -0.5889 +22544TIP3 H223025 5.736 10.151 21.535 1.0967 1.8731 0.8688 +22545TIP3 OH223026 2.320 9.122 20.900 0.7000 0.8137 -0.0531 +22545TIP3 H123027 2.407 9.099 20.868 -0.3185 0.8275 -3.1914 +22545TIP3 H223028 2.261 9.063 20.854 -1.0453 1.5466 1.1288 +22546TIP3 OH223029 0.216 1.024 0.402 0.2266 -0.2881 -0.4559 +22546TIP3 H123030 0.158 0.963 0.355 1.4470 0.4786 -3.1982 +22546TIP3 H223031 0.192 1.110 0.367 1.4105 0.2995 0.1400 +22547TIP3 OH223032 7.164 10.240 22.945 -0.3540 0.8590 -0.6813 +22547TIP3 H123033 7.210 10.215 23.025 -1.8874 -0.0970 -0.0585 +22547TIP3 H223034 7.142 10.156 22.903 -1.2168 1.2923 -1.1259 +22548TIP3 OH223035 8.786 6.701 2.512 0.1914 -0.2022 0.0778 +22548TIP3 H123036 8.835 6.783 2.514 0.5718 -0.4002 -0.6585 +22548TIP3 H223037 8.841 6.641 2.462 -0.0857 -0.9113 0.6023 +22549TIP3 OH223038 2.803 1.501 3.476 0.5816 0.0135 0.5571 +22549TIP3 H123039 2.872 1.536 3.533 0.3796 -0.2482 0.9661 +22549TIP3 H223040 2.850 1.459 3.405 0.8519 -0.2943 0.9111 +22550TIP3 OH223041 8.870 7.447 21.700 -0.1182 -0.4420 0.2875 +22550TIP3 H123042 8.843 7.526 21.748 -1.0292 -1.2170 1.0963 +22550TIP3 H223043 8.896 7.479 21.614 1.5995 1.0093 1.2751 +22551TIP3 OH223044 5.304 11.460 15.073 0.1574 -0.1170 -0.0315 +22551TIP3 H123045 5.237 11.399 15.041 -1.3602 1.0983 0.6688 +22551TIP3 H223046 5.299 11.535 15.013 -3.0595 2.4118 2.9559 +22552TIP3 OH223047 9.981 10.403 15.613 0.1533 0.4202 0.1734 +22552TIP3 H123048 9.922 10.422 15.686 -0.7185 0.4235 -0.5024 +22552TIP3 H223049 9.934 10.435 15.536 0.5766 -0.5338 -0.5039 +22553TIP3 OH223050 7.865 10.269 3.736 -0.0653 0.1463 0.0651 +22553TIP3 H123051 7.833 10.298 3.821 -0.1346 1.7368 -0.4841 +22553TIP3 H223052 7.840 10.176 3.731 -1.9039 0.5564 0.9074 +22554TIP3 OH223053 11.302 8.119 22.234 0.0438 -0.0952 0.0162 +22554TIP3 H123054 11.253 8.148 22.311 -0.6678 -1.9327 0.3012 +22554TIP3 H223055 11.378 8.178 22.231 -1.4436 1.9759 0.3195 +22555TIP3 OH223056 10.622 7.523 19.831 0.5295 0.5368 0.2037 +22555TIP3 H123057 10.529 7.537 19.849 -0.1555 -1.6110 -1.2907 +22555TIP3 H223058 10.663 7.609 19.847 -1.8758 1.8529 -0.2730 +22556TIP3 OH223059 9.190 5.955 23.412 -0.2854 0.4868 0.0612 +22556TIP3 H123060 9.230 5.939 23.327 0.4089 0.0714 0.4551 +22556TIP3 H223061 9.098 5.931 23.401 0.0824 -0.8586 -0.1988 +22557TIP3 OH223062 0.318 1.045 9.716 0.0728 0.1155 -0.5993 +22557TIP3 H123063 0.379 0.992 9.665 0.2214 0.6747 -1.0115 +22557TIP3 H223064 0.252 1.072 9.653 1.4060 2.6148 -1.0506 +22558TIP3 OH223065 2.986 7.017 3.761 0.4327 -0.7188 0.5774 +22558TIP3 H123066 3.036 7.099 3.759 0.7908 -0.9588 -0.3979 +22558TIP3 H223067 2.969 7.003 3.855 1.2148 -0.0475 0.8373 +22559TIP3 OH223068 11.406 0.507 2.310 0.1651 0.0854 -0.5181 +22559TIP3 H123069 11.326 0.508 2.362 1.6487 0.2740 1.9272 +22559TIP3 H223070 11.380 0.466 2.227 -1.9776 -1.8678 0.9776 +22560TIP3 OH223071 0.038 3.401 22.994 -0.8273 -0.5523 -0.3975 +22560TIP3 H123072 -0.056 3.382 22.991 -0.5423 -2.2166 0.0379 +22560TIP3 H223073 0.079 3.315 22.999 0.7581 0.1332 -1.0794 +22561TIP3 OH223074 8.092 3.278 0.285 -0.6932 0.4858 0.1026 +22561TIP3 H123075 8.057 3.200 0.329 0.5929 -0.9919 -1.3852 +22561TIP3 H223076 8.077 3.349 0.348 -0.0084 -1.3004 2.4374 +22562TIP3 OH223077 3.571 3.897 1.937 0.3440 0.1848 -0.1334 +22562TIP3 H123078 3.490 3.851 1.961 -0.6479 0.1700 -3.1241 +22562TIP3 H223079 3.553 3.989 1.959 1.2518 -0.3168 3.1951 +22563TIP3 OH223080 2.662 3.607 0.690 -0.2097 -0.0354 0.4994 +22563TIP3 H123081 2.753 3.611 0.720 -0.5493 0.2050 1.5259 +22563TIP3 H223082 2.651 3.684 0.635 0.2198 -0.0954 0.3232 +22564TIP3 OH223083 10.561 1.971 20.161 0.3678 -0.1989 0.3722 +22564TIP3 H123084 10.482 1.990 20.110 0.6172 3.1172 0.9938 +22564TIP3 H223085 10.533 1.905 20.225 -1.7801 0.5000 0.2523 +22565TIP3 OH223086 8.020 5.860 19.744 0.3432 0.5670 0.0926 +22565TIP3 H123087 8.086 5.864 19.675 0.1222 0.1081 -0.1522 +22565TIP3 H223088 7.988 5.949 19.752 -1.9438 0.1418 -2.7024 +22566TIP3 OH223089 10.756 3.050 2.631 0.0874 0.4053 -0.3211 +22566TIP3 H123090 10.721 3.036 2.543 -0.2518 0.9482 -0.2765 +22566TIP3 H223091 10.820 2.980 2.643 -2.7099 -2.2155 0.5516 +22567TIP3 OH223092 11.665 6.650 14.875 0.2225 0.4698 0.4084 +22567TIP3 H123093 11.678 6.720 14.811 1.3402 -1.0696 -1.1284 +22567TIP3 H223094 11.607 6.688 14.940 -0.1926 2.4212 -1.0134 +22568TIP3 OH223095 11.369 6.556 21.338 -0.2240 0.0646 0.0192 +22568TIP3 H123096 11.456 6.566 21.298 0.5255 2.1281 1.9724 +22568TIP3 H223097 11.369 6.467 21.372 0.2390 -0.7256 -1.8651 +22569TIP3 OH223098 11.277 11.433 22.883 0.4624 -0.2676 0.1141 +22569TIP3 H123099 11.281 11.387 22.966 -0.1480 -1.8621 -0.6949 +22569TIP3 H223100 11.186 11.462 22.875 0.7024 0.5564 0.3476 +22570TIP3 OH223101 3.581 3.960 0.444 0.4364 0.3988 -0.3706 +22570TIP3 H123102 3.558 3.948 0.352 -3.2277 -0.5830 0.5156 +22570TIP3 H223103 3.614 3.875 0.472 0.3985 0.3520 -0.4698 +22571TIP3 OH223104 10.994 7.586 2.906 0.6483 -0.7524 -0.1353 +22571TIP3 H123105 10.901 7.602 2.919 0.4910 0.0028 -1.9674 +22571TIP3 H223106 11.009 7.500 2.947 -0.5309 -0.2910 1.3594 +22572TIP3 OH223107 6.362 2.446 23.032 -0.7125 -0.6249 -0.0777 +22572TIP3 H123108 6.337 2.499 22.957 1.4739 2.3160 1.0306 +22572TIP3 H223109 6.412 2.373 22.996 0.1211 0.6195 -1.5231 +22573TIP3 OH223110 10.641 4.662 23.374 0.4430 0.1721 0.1089 +22573TIP3 H123111 10.682 4.735 23.329 0.1011 -0.0080 -0.5133 +22573TIP3 H223112 10.643 4.590 23.310 -1.6353 0.4158 -0.3015 +22574TIP3 OH223113 2.977 8.160 3.594 0.4372 -0.5885 -0.4004 +22574TIP3 H123114 2.951 8.163 3.502 0.3389 -2.2204 -0.4437 +22574TIP3 H223115 3.067 8.128 3.592 0.4821 -0.5008 0.0788 +22575TIP3 OH223116 3.399 4.096 2.483 -0.3836 -0.5030 -0.2307 +22575TIP3 H123117 3.461 4.035 2.442 0.5962 0.7848 -0.7563 +22575TIP3 H223118 3.327 4.040 2.513 -0.7095 -1.6717 -2.8309 +22576TIP3 OH223119 9.498 4.476 21.343 0.0296 -0.1849 0.2275 +22576TIP3 H123120 9.534 4.554 21.301 -0.3953 -0.1138 -0.0204 +22576TIP3 H223121 9.416 4.507 21.382 -1.1742 -0.9059 -1.5715 +22577TIP3 OH223122 7.468 2.889 20.945 -0.1114 0.1776 -0.2743 +22577TIP3 H123123 7.393 2.829 20.951 -0.6453 0.7823 -0.8031 +22577TIP3 H223124 7.496 2.901 21.036 -1.5978 1.1148 0.0902 +22578TIP3 OH223125 8.678 5.093 4.959 0.3128 0.4782 0.2500 +22578TIP3 H123126 8.718 5.160 4.904 -0.0450 -0.0864 -0.7120 +22578TIP3 H223127 8.739 5.020 4.956 0.5765 0.6510 1.0911 +22579TIP3 OH223128 8.486 8.838 1.785 0.1854 -0.5525 0.0803 +22579TIP3 H123129 8.502 8.873 1.873 0.3576 0.6601 -0.4092 +22579TIP3 H223130 8.571 8.844 1.741 -0.3331 0.8590 -0.8153 +22580TIP3 OH223131 8.678 9.543 22.033 0.4111 0.3198 0.2554 +22580TIP3 H123132 8.627 9.616 22.068 -0.2686 -0.0830 0.1351 +22580TIP3 H223133 8.751 9.584 21.987 -0.7301 1.0013 -1.0376 +22581TIP3 OH223134 3.473 6.466 2.337 0.4204 -0.6799 0.1744 +22581TIP3 H123135 3.429 6.389 2.302 1.2469 -0.9314 -0.3497 +22581TIP3 H223136 3.484 6.447 2.430 0.4657 -1.1256 0.0817 +22582TIP3 OH223137 7.162 0.835 21.942 0.3913 -0.1657 0.1719 +22582TIP3 H123138 7.210 0.916 21.956 0.7099 -0.6215 2.0084 +22582TIP3 H223139 7.082 0.845 21.994 -0.8825 0.0186 -1.7334 +22583TIP3 OH223140 2.319 4.912 20.887 -0.2939 0.3857 -0.4167 +22583TIP3 H123141 2.302 5.005 20.878 0.3063 0.6015 0.5307 +22583TIP3 H223142 2.239 4.869 20.857 -0.9242 1.2308 0.0356 +22584TIP3 OH223143 3.248 4.947 20.675 -0.5109 0.4380 0.0714 +22584TIP3 H123144 3.171 4.994 20.708 -1.1900 -1.0186 0.6200 +22584TIP3 H223145 3.293 5.012 20.621 -1.2515 1.8134 1.0278 +22585TIP3 OH223146 3.326 11.059 23.247 -0.5560 0.8044 0.5142 +22585TIP3 H123147 3.280 10.976 23.260 -0.9990 0.9796 0.1069 +22585TIP3 H223148 3.265 11.125 23.280 0.7303 0.8343 3.0705 +22586TIP3 OH223149 0.135 1.202 21.534 0.1909 0.2087 0.2207 +22586TIP3 H123150 0.093 1.144 21.471 -0.5746 0.8698 0.1154 +22586TIP3 H223151 0.178 1.142 21.596 -2.9581 -0.6421 1.7883 +22587TIP3 OH223152 9.544 6.736 19.530 -0.3858 -0.0620 -0.2678 +22587TIP3 H123153 9.501 6.810 19.572 -1.7359 -0.9727 0.0239 +22587TIP3 H223154 9.477 6.667 19.527 0.8719 -1.3420 -0.3464 +22588TIP3 OH223155 5.636 6.907 11.731 -0.0703 -0.4338 0.1011 +22588TIP3 H123156 5.647 6.813 11.742 0.4857 -0.5315 -1.1518 +22588TIP3 H223157 5.718 6.936 11.691 -0.4853 0.4841 -0.0989 +22589TIP3 OH223158 2.704 2.052 23.206 0.2525 -0.2595 0.0842 +22589TIP3 H123159 2.761 2.100 23.267 1.0121 -0.8633 -0.1297 +22589TIP3 H223160 2.666 1.982 23.260 -0.0393 -0.0510 0.1514 +22590TIP3 OH223161 5.594 3.487 3.930 0.2940 -0.1114 0.9593 +22590TIP3 H123162 5.608 3.539 4.009 -1.2796 1.0465 0.5426 +22590TIP3 H223163 5.502 3.502 3.909 0.6756 -0.4073 -1.0755 +22591TIP3 OH223164 1.236 7.311 20.486 -0.3893 -0.5940 -0.3109 +22591TIP3 H123165 1.228 7.228 20.534 2.3105 -0.7142 0.1285 +22591TIP3 H223166 1.251 7.285 20.395 0.2500 -0.6070 -0.2065 +22592TIP3 OH223167 5.367 11.143 1.102 0.4401 -0.4266 -0.0898 +22592TIP3 H123168 5.358 11.106 1.190 2.2450 1.0192 0.7656 +22592TIP3 H223169 5.460 11.163 1.094 -0.0183 1.3794 -1.5176 +22593TIP3 OH223170 5.986 6.098 7.990 0.0050 -0.1161 -0.0400 +22593TIP3 H123171 5.956 6.045 8.063 0.6651 0.4362 0.6546 +22593TIP3 H223172 6.059 6.049 7.952 -0.0331 -0.1785 -0.0320 +22594TIP3 OH223173 0.417 9.197 21.642 -0.4882 0.2492 0.0716 +22594TIP3 H123174 0.394 9.241 21.560 -0.5097 -0.0362 -0.0796 +22594TIP3 H223175 0.336 9.155 21.670 -0.0547 -1.2728 -0.7822 +22595TIP3 OH223176 4.290 8.167 11.523 -0.5331 -0.2192 -0.0480 +22595TIP3 H123177 4.221 8.101 11.523 -0.1191 -0.8048 -3.1762 +22595TIP3 H223178 4.277 8.215 11.605 -2.1732 -2.7774 1.3296 +22596TIP3 OH223179 0.796 1.516 3.492 0.3157 0.2429 -0.3888 +22596TIP3 H123180 0.800 1.457 3.567 -1.4872 -0.6108 -0.9023 +22596TIP3 H223181 0.887 1.529 3.467 0.8442 -0.9675 0.7907 +22597TIP3 OH223182 1.570 9.705 20.326 0.4621 1.0395 -0.4012 +22597TIP3 H123183 1.589 9.735 20.237 -1.3961 -2.2499 -2.0943 +22597TIP3 H223184 1.654 9.672 20.359 0.8072 0.5877 -1.6996 +22598TIP3 OH223185 10.177 3.866 0.727 -0.1119 0.1562 0.0600 +22598TIP3 H123186 10.243 3.891 0.791 -0.2471 -1.3858 0.8613 +22598TIP3 H223187 10.094 3.896 0.766 -0.2186 -0.9757 0.7603 +22599TIP3 OH223188 6.167 4.164 7.270 -0.0210 -0.7114 0.4498 +22599TIP3 H123189 6.245 4.108 7.278 0.4293 -0.5296 -1.8378 +22599TIP3 H223190 6.155 4.174 7.175 -2.3953 -0.0987 0.7526 +22600TIP3 OH223191 9.767 1.117 23.427 -0.7947 -0.0810 1.1464 +22600TIP3 H123192 9.822 1.062 23.483 1.0571 1.2391 0.7569 +22600TIP3 H223193 9.704 1.057 23.388 0.4723 -1.7355 1.5174 +22601TIP3 OH223194 3.968 11.015 21.548 0.3244 0.0689 -0.0761 +22601TIP3 H123195 3.909 10.948 21.514 -0.4473 -0.5745 2.3377 +22601TIP3 H223196 3.946 11.094 21.498 -0.7211 -0.8088 -1.0409 +22602TIP3 OH223197 4.581 5.347 1.350 0.0765 -0.1637 0.1222 +22602TIP3 H123198 4.664 5.346 1.302 0.6847 1.6556 1.0428 +22602TIP3 H223199 4.601 5.305 1.434 0.4056 1.1940 0.7655 +22603TIP3 OH223200 5.032 0.754 22.506 0.2167 0.2338 -0.5710 +22603TIP3 H123201 5.029 0.849 22.516 2.3451 0.4812 -1.7303 +22603TIP3 H223202 5.114 0.738 22.459 -0.5346 -2.1093 -1.1829 +22604TIP3 OH223203 0.765 0.432 2.888 0.2713 0.2079 -0.0952 +22604TIP3 H123204 0.745 0.375 2.962 -0.1416 -0.5132 -0.7386 +22604TIP3 H223205 0.708 0.508 2.900 -0.7792 -0.5156 -0.3704 +22605TIP3 OH223206 11.559 0.321 2.470 0.0679 0.2559 -0.0479 +22605TIP3 H123207 11.593 0.257 2.407 0.9919 -0.4835 1.1452 +22605TIP3 H223208 11.521 0.390 2.416 1.3021 -0.0796 -1.4269 +22606TIP3 OH223209 6.260 0.219 2.036 0.2077 0.2140 0.2236 +22606TIP3 H123210 6.241 0.306 2.070 1.2073 1.2224 -1.6141 +22606TIP3 H223211 6.218 0.217 1.950 -0.6099 -1.5040 0.6208 +22607TIP3 OH223212 10.844 3.618 23.273 -0.3872 0.3082 -0.0945 +22607TIP3 H123213 10.903 3.682 23.235 1.7623 -1.7933 -0.5879 +22607TIP3 H223214 10.825 3.557 23.201 1.4824 -2.1671 1.3604 +22608TIP3 OH223215 3.781 7.205 20.874 0.2471 0.5916 -0.1972 +22608TIP3 H123216 3.803 7.179 20.963 0.2262 3.2730 0.6437 +22608TIP3 H223217 3.689 7.182 20.864 0.0266 1.0359 0.7591 +22609TIP3 OH223218 6.149 1.245 22.222 0.1392 -0.1782 0.2050 +22609TIP3 H123219 6.228 1.194 22.242 0.2205 -0.1553 -0.0497 +22609TIP3 H223220 6.152 1.318 22.284 0.3865 -0.1055 0.1098 +22610TIP3 OH223221 7.718 4.286 3.262 0.2720 -0.0792 -0.4783 +22610TIP3 H123222 7.639 4.292 3.207 1.3592 -0.0473 -2.1041 +22610TIP3 H223223 7.687 4.307 3.350 -1.8754 -1.8527 -0.7280 +22611TIP3 OH223224 10.573 0.092 2.019 0.2171 0.6970 -0.4251 +22611TIP3 H123225 10.555 0.172 2.068 0.7652 0.3701 0.3267 +22611TIP3 H223226 10.667 0.097 1.999 0.4284 -0.1215 0.3190 +22612TIP3 OH223227 5.671 5.083 22.145 -0.1201 0.5403 0.2935 +22612TIP3 H123228 5.681 5.094 22.050 -1.2023 0.3687 0.1503 +22612TIP3 H223229 5.752 5.117 22.181 1.5755 -1.9753 -0.8397 +22613TIP3 OH223230 2.089 6.136 4.230 -0.0597 0.0011 -0.5912 +22613TIP3 H123231 2.026 6.207 4.217 -0.2720 -0.1489 -0.3825 +22613TIP3 H223232 2.153 6.147 4.160 0.8545 1.4313 0.4060 +22614TIP3 OH223233 11.123 2.810 22.062 -0.2791 0.1920 -0.8399 +22614TIP3 H123234 11.149 2.737 22.119 0.0003 -0.1330 -1.3767 +22614TIP3 H223235 11.032 2.793 22.040 -0.6343 0.7419 0.1478 +22615TIP3 OH223236 3.718 7.700 4.580 -0.2152 0.4591 0.3123 +22615TIP3 H123237 3.766 7.704 4.662 0.8542 0.9861 -0.3231 +22615TIP3 H223238 3.745 7.617 4.541 -1.8601 -0.5279 1.1386 +22616TIP3 OH223239 5.041 3.843 20.107 0.5065 0.3794 0.2361 +22616TIP3 H123240 5.101 3.877 20.173 0.6254 -0.3309 0.5047 +22616TIP3 H223241 4.994 3.920 20.074 2.6382 1.2087 -1.0783 +22617TIP3 OH223242 5.612 0.466 21.625 0.1068 0.1402 -0.0266 +22617TIP3 H123243 5.686 0.413 21.656 1.1335 1.2858 -0.4531 +22617TIP3 H223244 5.561 0.405 21.571 0.8679 -0.6209 0.0796 +22618TIP3 OH223245 4.034 3.438 19.208 -0.2982 -0.0914 0.0635 +22618TIP3 H123246 3.978 3.414 19.134 -1.0801 1.8622 -0.0341 +22618TIP3 H223247 4.020 3.532 19.220 0.8055 -0.1013 1.8765 +22619TIP3 OH223248 0.991 5.685 21.066 -0.4976 -0.5216 -0.0393 +22619TIP3 H123249 1.049 5.610 21.081 -1.3259 -0.7204 2.6404 +22619TIP3 H223250 0.904 5.647 21.059 -0.8057 0.1052 0.3326 +22620TIP3 OH223251 5.879 7.193 22.130 0.3985 -0.0993 0.3876 +22620TIP3 H123252 5.834 7.124 22.082 -2.3057 2.1821 -0.6392 +22620TIP3 H223253 5.925 7.244 22.063 1.1762 -0.0277 0.9504 +22621TIP3 OH223254 9.918 5.554 2.482 0.3892 0.4568 0.3420 +22621TIP3 H123255 9.841 5.611 2.485 0.5796 1.0238 -2.5733 +22621TIP3 H223256 9.882 5.467 2.462 0.3952 0.4732 0.2572 +22622TIP3 OH223257 7.364 2.392 22.184 -0.4776 -0.2622 -0.0377 +22622TIP3 H123258 7.454 2.423 22.180 0.2294 -2.1320 0.5911 +22622TIP3 H223259 7.360 2.322 22.119 -1.5871 0.0253 -0.2987 +22623TIP3 OH223260 3.130 5.201 2.875 0.3913 0.1417 -0.7903 +22623TIP3 H123261 3.172 5.255 2.942 -0.8545 -0.9442 0.9533 +22623TIP3 H223262 3.067 5.260 2.833 -0.2158 0.3418 0.3645 +22624TIP3 OH223263 2.944 6.546 22.285 0.0130 -0.1835 0.2711 +22624TIP3 H123264 2.922 6.464 22.330 0.3968 0.7839 2.3809 +22624TIP3 H223265 2.864 6.572 22.242 -0.3748 -1.2108 0.3314 +22625TIP3 OH223266 2.911 3.785 3.195 -0.5700 0.0147 -0.0991 +22625TIP3 H123267 2.825 3.749 3.214 0.6212 -1.9861 2.0037 +22625TIP3 H223268 2.938 3.741 3.114 -0.1589 -2.0936 1.1128 +22626TIP3 OH223269 5.314 1.695 7.581 0.2222 0.3353 -0.1809 +22626TIP3 H123270 5.281 1.771 7.532 -0.5543 0.4123 0.4335 +22626TIP3 H223271 5.238 1.663 7.630 0.3574 -1.2896 -0.9720 +22627TIP3 OH223272 11.273 3.273 0.518 0.5689 0.0588 0.3362 +22627TIP3 H123273 11.268 3.177 0.516 -0.2868 0.0788 -2.4118 +22627TIP3 H223274 11.264 3.299 0.427 0.0134 2.8141 1.0933 +22628TIP3 OH223275 2.218 10.982 14.122 -0.0369 0.2480 0.6991 +22628TIP3 H123276 2.155 10.939 14.064 2.5027 -0.6137 -1.6674 +22628TIP3 H223277 2.170 11.055 14.159 -2.0043 0.6672 -2.2941 +22629TIP3 OH223278 8.312 6.920 1.627 0.3401 0.2193 -0.4312 +22629TIP3 H123279 8.357 6.866 1.692 1.9401 -1.0295 -2.4400 +22629TIP3 H223280 8.379 6.939 1.561 -0.9871 2.1226 -1.3343 +22630TIP3 OH223281 8.315 9.195 2.533 0.4287 -0.1904 -0.0627 +22630TIP3 H123282 8.298 9.268 2.474 1.0006 -0.5878 -0.7478 +22630TIP3 H223283 8.302 9.230 2.621 -1.8377 0.0515 -0.4556 +22631TIP3 OH223284 3.685 4.591 15.038 0.4234 0.1664 0.1419 +22631TIP3 H123285 3.676 4.509 15.085 -0.5902 0.1802 0.0011 +22631TIP3 H223286 3.616 4.589 14.972 1.3843 0.4431 -0.9091 +22632TIP3 OH223287 2.275 7.740 23.009 1.0567 0.4186 0.1708 +22632TIP3 H123288 2.337 7.708 22.943 0.1944 0.8990 -0.8932 +22632TIP3 H223289 2.327 7.746 23.089 2.6696 1.8220 -0.9260 +22633TIP3 OH223290 9.525 7.122 2.395 -0.4467 -0.6258 -0.0945 +22633TIP3 H123291 9.434 7.141 2.418 0.0337 2.9600 -0.5682 +22633TIP3 H223292 9.576 7.174 2.456 1.1541 -0.0303 -1.8458 +22634TIP3 OH223293 2.916 1.468 22.766 -0.4252 -0.5817 -0.0064 +22634TIP3 H123294 2.847 1.412 22.801 -0.1564 -0.7299 0.2874 +22634TIP3 H223295 2.993 1.447 22.818 -0.3138 0.0399 0.0872 +22635TIP3 OH223296 1.334 10.082 0.096 -0.2576 0.1619 -0.0277 +22635TIP3 H123297 1.346 9.987 0.102 -0.2539 0.2559 2.9995 +22635TIP3 H223298 1.257 10.100 0.149 -1.3456 1.7336 -2.0236 +22636TIP3 OH223299 0.439 6.900 3.530 -0.5010 0.2477 0.7622 +22636TIP3 H123300 0.424 6.915 3.624 -0.6359 0.2397 0.7430 +22636TIP3 H223301 0.474 6.811 3.525 -0.7082 0.1646 0.7854 +22637TIP3 OH223302 10.931 6.773 12.933 0.1695 0.4729 0.0881 +22637TIP3 H123303 10.937 6.784 12.838 -1.6655 1.7336 0.0798 +22637TIP3 H223304 10.848 6.729 12.948 0.8981 -0.6461 1.0928 +22638TIP3 OH223305 4.943 0.788 0.265 -0.0320 0.2278 0.1059 +22638TIP3 H123306 5.011 0.791 0.197 0.7026 -1.5096 0.7086 +22638TIP3 H223307 4.874 0.846 0.233 1.5363 1.7053 -0.7404 +22639TIP3 OH223308 1.366 1.333 23.250 0.1853 -0.0928 -0.4417 +22639TIP3 H123309 1.399 1.257 23.299 1.7038 0.1920 -0.9646 +22639TIP3 H223310 1.310 1.379 23.312 1.4826 -0.1318 0.8072 +22640TIP3 OH223311 10.792 5.673 3.524 -0.4137 -0.5183 0.0125 +22640TIP3 H123312 10.849 5.750 3.520 -0.0576 -0.7984 -0.4033 +22640TIP3 H223313 10.769 5.656 3.433 0.6530 -1.7426 -0.0552 +22641TIP3 OH223314 11.568 6.291 7.354 0.8538 -0.1244 0.3082 +22641TIP3 H123315 11.492 6.343 7.382 -0.2445 -0.7911 -1.2476 +22641TIP3 H223316 11.594 6.242 7.432 -0.8845 -0.5242 0.6920 +22642TIP3 OH223317 2.377 3.809 7.797 -0.5875 0.0402 -0.2620 +22642TIP3 H123318 2.443 3.775 7.737 -0.4919 0.3208 -0.3166 +22642TIP3 H223319 2.403 3.900 7.812 -1.3572 0.3629 -0.8364 +22643TIP3 OH223320 7.900 9.054 9.264 0.3964 -0.4283 0.1105 +22643TIP3 H123321 7.841 9.047 9.188 0.7872 0.3358 -0.2800 +22643TIP3 H223322 7.939 8.967 9.273 -0.8363 -0.9607 0.4187 +22644TIP3 OH223323 11.424 11.011 10.745 0.2101 -0.3152 -0.1010 +22644TIP3 H123324 11.513 11.028 10.774 0.0850 -1.1594 0.8526 +22644TIP3 H223325 11.426 10.920 10.714 -0.4160 -0.5232 0.4282 +22645TIP3 OH223326 0.165 5.886 3.029 -0.2239 0.1766 0.2278 +22645TIP3 H123327 0.223 5.947 2.984 0.0133 -0.1794 0.0455 +22645TIP3 H223328 0.210 5.802 3.025 -0.6233 -0.0484 0.3311 +22646TIP3 OH223329 4.809 11.193 22.425 -0.6449 -0.1450 -0.0901 +22646TIP3 H123330 4.743 11.182 22.494 -1.8403 1.2094 -0.9404 +22646TIP3 H223331 4.772 11.145 22.350 0.8214 -1.9293 0.2654 +22647TIP3 OH223332 1.214 7.843 1.149 -0.5256 0.4957 0.2841 +22647TIP3 H123333 1.302 7.842 1.113 0.2254 2.3683 1.9053 +22647TIP3 H223334 1.157 7.835 1.072 1.0153 1.1674 -1.0014 +22648TIP3 OH223335 10.585 0.333 2.609 -0.2315 -0.4707 0.5522 +22648TIP3 H123336 10.511 0.285 2.647 -1.4581 -0.0497 -1.1700 +22648TIP3 H223337 10.605 0.286 2.529 0.0728 0.5483 0.0108 +22649TIP3 OH223338 5.440 3.795 3.508 -0.5715 0.7493 -0.0913 +22649TIP3 H123339 5.460 3.850 3.584 -2.3712 2.2017 -0.5941 +22649TIP3 H223340 5.363 3.746 3.534 1.0958 -1.8051 0.4042 +22650TIP3 OH223341 5.643 9.040 10.213 0.3244 0.4591 -0.4994 +22650TIP3 H123342 5.573 9.034 10.148 -0.7320 -0.0915 0.6426 +22650TIP3 H223343 5.597 9.043 10.297 1.6826 -1.1313 0.3666 +22651TIP3 OH223344 10.237 8.153 3.691 0.6621 -0.0201 0.3703 +22651TIP3 H123345 10.292 8.185 3.619 1.0758 -0.1267 0.6385 +22651TIP3 H223346 10.224 8.229 3.747 0.6908 -0.0419 0.4066 +22652TIP3 OH223347 9.426 0.205 7.727 -0.3022 -0.4698 0.1948 +22652TIP3 H123348 9.331 0.219 7.724 -0.4861 -1.8002 -1.3372 +22652TIP3 H223349 9.463 0.281 7.683 -0.7101 -0.3804 0.0003 +22653TIP3 OH223350 7.937 11.168 3.894 0.3261 0.2396 0.0281 +22653TIP3 H123351 7.857 11.215 3.920 -2.2483 -2.9959 -1.2603 +22653TIP3 H223352 7.971 11.130 3.975 -0.4714 0.2298 0.3673 +22654TIP3 OH223353 3.717 9.903 20.336 0.4010 -0.2096 -0.2544 +22654TIP3 H123354 3.804 9.903 20.294 -0.7621 -1.0424 -2.8711 +22654TIP3 H223355 3.731 9.859 20.420 2.7107 0.7229 -0.0577 +22655TIP3 OH223356 5.328 1.003 22.713 0.1859 -0.1098 0.2245 +22655TIP3 H123357 5.412 1.043 22.692 0.4977 -0.3475 1.0003 +22655TIP3 H223358 5.300 1.047 22.793 -0.6172 0.2356 -0.2290 +22656TIP3 OH223359 5.729 5.652 20.681 -0.3549 0.1155 0.6061 +22656TIP3 H123360 5.743 5.602 20.761 2.2277 3.1942 2.2966 +22656TIP3 H223361 5.806 5.633 20.626 -1.1037 -0.3917 -0.3114 +22657TIP3 OH223362 7.607 3.694 1.049 -0.6715 0.1488 0.1907 +22657TIP3 H123363 7.572 3.761 1.107 -0.3923 -0.3778 0.9917 +22657TIP3 H223364 7.677 3.652 1.101 -0.7786 -0.6847 -0.3276 +22658TIP3 OH223365 11.295 1.462 14.950 0.0375 -0.2576 -0.4637 +22658TIP3 H123366 11.333 1.384 14.909 -0.6357 -0.2795 -1.0495 +22658TIP3 H223367 11.322 1.455 15.042 0.2470 -1.0227 -0.5708 +22659TIP3 OH223368 10.160 1.884 0.110 0.0369 0.6312 0.4334 +22659TIP3 H123369 10.094 1.920 0.051 -0.4246 1.8082 1.6211 +22659TIP3 H223370 10.222 1.840 0.052 -0.2287 1.9993 -0.9597 +22660TIP3 OH223371 0.418 6.860 3.132 0.5366 0.3274 0.6567 +22660TIP3 H123372 0.328 6.881 3.108 0.2349 -0.7884 0.7511 +22660TIP3 H223373 0.439 6.920 3.204 0.5694 1.9450 -0.6485 +22661TIP3 OH223374 7.283 7.002 2.357 0.1275 0.4781 -0.6250 +22661TIP3 H123375 7.209 7.022 2.299 -0.6404 -1.4885 -0.4152 +22661TIP3 H223376 7.252 6.929 2.411 1.8883 0.2588 0.1629 +22662TIP3 OH223377 1.611 7.668 22.496 -0.1220 -0.1216 -0.1814 +22662TIP3 H123378 1.626 7.697 22.586 1.4224 0.2282 -0.5195 +22662TIP3 H223379 1.613 7.748 22.444 -0.4775 -0.3735 -0.5955 +22663TIP3 OH223380 11.186 3.002 3.177 0.2389 0.6210 -0.4070 +22663TIP3 H123381 11.210 3.019 3.268 1.7836 0.8467 -0.8285 +22663TIP3 H223382 11.261 3.033 3.126 1.1174 -2.8357 -1.5436 +22664TIP3 OH223383 7.778 6.225 21.496 -0.2232 0.3363 -0.1617 +22664TIP3 H123384 7.775 6.320 21.493 -1.3173 0.2832 -2.2020 +22664TIP3 H223385 7.696 6.200 21.539 -0.9490 0.3004 -1.5162 +22665TIP3 OH223386 0.334 6.883 21.519 -0.1080 0.1460 -0.1943 +22665TIP3 H123387 0.401 6.946 21.493 -0.2583 0.3353 -0.1177 +22665TIP3 H223388 0.310 6.838 21.438 -1.6372 1.7322 -0.6538 +22666TIP3 OH223389 6.959 10.687 1.694 -0.3044 0.1171 -0.4851 +22666TIP3 H123390 6.922 10.755 1.638 0.4930 1.0324 0.0707 +22666TIP3 H223391 6.884 10.655 1.745 -0.4022 1.8761 0.5667 +22667TIP3 OH223392 5.017 11.730 22.681 0.1650 0.0647 0.0327 +22667TIP3 H123393 4.968 11.710 22.602 0.2365 1.9521 -0.5466 +22667TIP3 H223394 5.044 11.645 22.716 -0.6755 -0.8357 -1.4441 +22668TIP3 OH223395 7.512 6.237 0.621 0.5172 -0.0048 0.3238 +22668TIP3 H123396 7.584 6.179 0.647 0.9209 1.0514 1.7281 +22668TIP3 H223397 7.433 6.184 0.631 1.0476 -1.0287 -0.7535 +22669TIP3 OH223398 3.050 7.627 2.659 0.1921 -0.1932 0.5999 +22669TIP3 H123399 2.991 7.558 2.627 -0.3756 0.5998 -0.0966 +22669TIP3 H223400 3.028 7.704 2.606 0.5852 0.6171 1.5851 +22670TIP3 OH223401 10.718 6.669 4.285 -0.3089 0.3443 -0.0408 +22670TIP3 H123402 10.694 6.612 4.212 0.3656 -0.7168 0.5471 +22670TIP3 H223403 10.809 6.693 4.270 -0.2008 0.2177 0.3967 +22671TIP3 OH223404 0.486 1.944 0.253 -0.1405 -0.3219 -0.3998 +22671TIP3 H123405 0.441 1.859 0.252 0.0739 -0.4434 0.1213 +22671TIP3 H223406 0.415 2.008 0.249 -0.2546 -0.5269 -1.9509 +22672TIP3 OH223407 3.175 2.904 3.393 -0.0808 -0.3704 0.6721 +22672TIP3 H123408 3.268 2.929 3.391 -0.0078 -0.5299 1.6202 +22672TIP3 H223409 3.169 2.842 3.466 -1.2037 0.7200 1.5380 +22673TIP3 OH223410 0.405 11.495 1.350 -0.7436 0.1148 0.4094 +22673TIP3 H123411 0.353 11.509 1.429 1.3487 1.0370 1.6898 +22673TIP3 H223412 0.464 11.423 1.372 0.9206 1.3922 0.2684 +22674TIP3 OH223413 9.942 9.600 8.724 0.3594 -0.3738 -0.6167 +22674TIP3 H123414 9.893 9.673 8.687 1.3676 0.2393 -0.7683 +22674TIP3 H223415 9.896 9.522 8.691 -0.9362 0.1700 -0.1498 +22675TIP3 OH223416 7.445 5.978 21.806 0.0951 0.1125 -0.5510 +22675TIP3 H123417 7.384 5.908 21.829 -1.5156 1.4197 -0.6861 +22675TIP3 H223418 7.457 5.969 21.711 0.1850 -0.1788 -0.5156 +22676TIP3 OH223419 7.339 9.883 13.328 0.1867 -0.5807 -0.5267 +22676TIP3 H123420 7.284 9.933 13.268 -0.4042 -1.8541 -1.0994 +22676TIP3 H223421 7.334 9.931 13.410 -1.9253 -0.6830 -0.5167 +22677TIP3 OH223422 4.137 6.187 21.895 0.1274 0.4368 -0.1857 +22677TIP3 H123423 4.132 6.175 21.990 1.1145 0.1356 -0.1617 +22677TIP3 H223424 4.229 6.203 21.877 -0.2048 1.5657 -0.9864 +22678TIP3 OH223425 4.059 0.317 1.211 0.0889 -0.3163 -0.1202 +22678TIP3 H123426 4.101 0.231 1.210 0.1784 -0.2718 -0.4818 +22678TIP3 H223427 4.005 0.318 1.131 -1.2737 -0.6955 0.7622 +22679TIP3 OH223428 6.427 11.155 0.168 0.5682 -0.3337 -0.0020 +22679TIP3 H123429 6.463 11.087 0.111 -0.5883 -1.7581 0.9053 +22679TIP3 H223430 6.344 11.180 0.128 0.8083 0.2985 -0.1270 +22680TIP3 OH223431 3.920 7.655 21.495 0.1984 -0.3096 0.1319 +22680TIP3 H123432 3.892 7.716 21.427 0.6990 -0.3393 -0.1101 +22680TIP3 H223433 3.938 7.573 21.448 -1.1073 -0.8608 0.5387 +22681TIP3 OH223434 5.992 11.610 3.062 -0.0274 0.2942 0.3377 +22681TIP3 H123435 5.951 11.541 3.009 0.0973 0.2524 0.2941 +22681TIP3 H223436 6.034 11.563 3.134 2.2627 0.0299 -1.0534 +22682TIP3 OH223437 5.770 10.695 23.277 -0.4081 -0.2232 0.0568 +22682TIP3 H123438 5.834 10.659 23.215 0.5124 -1.3358 1.5932 +22682TIP3 H223439 5.794 10.788 23.285 0.9443 -0.5837 0.4897 +22683TIP3 OH223440 11.212 9.854 23.373 0.8487 0.2473 0.1241 +22683TIP3 H123441 11.223 9.835 23.280 -0.8438 -0.1069 -0.0408 +22683TIP3 H223442 11.184 9.771 23.411 0.8470 0.5668 0.8272 +22684TIP3 OH223443 2.296 10.298 20.804 -0.0261 -0.0835 -0.2471 +22684TIP3 H123444 2.315 10.392 20.815 0.4439 -0.2598 0.5369 +22684TIP3 H223445 2.203 10.290 20.823 0.2420 0.0147 1.2752 +22685TIP3 OH223446 3.974 7.917 3.865 -0.0052 0.0822 0.4945 +22685TIP3 H123447 3.932 7.924 3.780 -1.1712 -0.3605 1.0121 +22685TIP3 H223448 4.066 7.898 3.845 -0.3994 -0.7065 -0.6594 +22686TIP3 OH223449 8.074 9.304 1.230 -0.2874 -0.3120 -0.2601 +22686TIP3 H123450 8.123 9.237 1.278 -0.4932 -0.4274 -0.2077 +22686TIP3 H223451 8.024 9.254 1.166 -0.1779 -0.1769 -0.4507 +22687TIP3 OH223452 4.702 4.067 6.323 -0.0013 0.2096 0.0047 +22687TIP3 H123453 4.738 4.066 6.411 0.2542 1.3895 -0.0620 +22687TIP3 H223454 4.613 4.034 6.333 0.0947 0.1366 0.6692 +22688TIP3 OH223455 5.097 3.943 19.299 0.3189 -0.9713 -0.4448 +22688TIP3 H123456 5.093 4.003 19.225 1.6383 -0.3831 -0.0651 +22688TIP3 H223457 5.171 3.886 19.280 1.5417 0.0475 1.0094 +22689TIP3 OH223458 0.985 0.658 21.098 0.2961 -0.1370 -0.2573 +22689TIP3 H123459 1.008 0.598 21.169 0.2755 1.6686 1.3725 +22689TIP3 H223460 0.891 0.674 21.110 0.0815 -0.5642 -1.3077 +22690TIP3 OH223461 0.236 4.354 21.263 0.3306 0.1787 0.0336 +22690TIP3 H123462 0.266 4.265 21.246 2.8276 0.8330 0.6967 +22690TIP3 H223463 0.223 4.358 21.357 -2.7361 -0.2681 -0.2671 +22691TIP3 OH223464 2.692 6.598 3.272 0.1701 -0.3712 0.0150 +22691TIP3 H123465 2.783 6.593 3.299 0.0673 -1.9868 0.1687 +22691TIP3 H223466 2.648 6.642 3.345 0.6102 -0.7676 0.5236 +22692TIP3 OH223467 1.870 1.604 3.340 -0.1256 -0.0224 0.3412 +22692TIP3 H123468 1.814 1.531 3.366 0.1130 -0.0426 0.8184 +22692TIP3 H223469 1.952 1.589 3.387 -0.6007 1.3853 1.7084 +22693TIP3 OH223470 7.460 11.377 2.442 -0.0463 0.6353 0.0083 +22693TIP3 H123471 7.463 11.446 2.509 -0.4447 1.6183 -0.9584 +22693TIP3 H223472 7.518 11.409 2.373 1.6161 -1.0933 0.4972 +22694TIP3 OH223473 2.286 4.340 20.041 -0.0649 -0.1885 0.2125 +22694TIP3 H123474 2.373 4.315 20.010 0.0465 0.3289 0.0920 +22694TIP3 H223475 2.303 4.401 20.113 -0.2914 -2.5279 2.3884 +22695TIP3 OH223476 9.282 0.571 3.230 -0.2714 0.5419 -0.2608 +22695TIP3 H123477 9.283 0.566 3.134 -0.5501 1.7297 -0.3397 +22695TIP3 H223478 9.203 0.523 3.256 0.1939 -0.4113 -0.5729 +22696TIP3 OH223479 5.156 8.375 23.546 -0.5414 -0.1347 -0.5034 +22696TIP3 H123480 5.251 8.373 23.535 -0.6343 -0.1322 -1.3549 +22696TIP3 H223481 5.122 8.347 23.462 -1.2920 -0.6240 -0.0448 +22697TIP3 OH223482 9.140 11.354 3.993 0.6010 -0.1818 -0.0515 +22697TIP3 H123483 9.163 11.281 4.051 0.6374 -0.1573 -0.0350 +22697TIP3 H223484 9.082 11.409 4.046 0.9349 0.0399 0.0887 +22698TIP3 OH223485 9.656 6.557 0.312 0.0087 -0.0031 0.5624 +22698TIP3 H123486 9.650 6.544 0.218 0.2430 -1.9345 0.7690 +22698TIP3 H223487 9.567 6.579 0.339 0.4315 3.6146 -0.4104 +22699TIP3 OH223488 1.176 2.548 21.823 -0.1776 -0.2416 -0.5355 +22699TIP3 H123489 1.189 2.589 21.737 0.0528 0.0626 -0.3576 +22699TIP3 H223490 1.100 2.593 21.859 0.4808 0.5063 -0.0575 +22700TIP3 OH223491 2.702 7.202 20.867 -0.0058 0.1558 0.0448 +22700TIP3 H123492 2.692 7.290 20.831 0.6429 -0.1445 -0.9073 +22700TIP3 H223493 2.620 7.157 20.845 -1.0623 1.0082 2.0372 +22701TIP3 OH223494 0.696 11.423 0.533 -0.4243 0.4600 -0.0681 +22701TIP3 H123495 0.704 11.485 0.460 -3.5723 2.2604 0.9497 +22701TIP3 H223496 0.640 11.353 0.500 -0.0717 0.1446 -0.0110 +22702TIP3 OH223497 2.907 7.937 1.136 -0.4491 0.6753 -0.6082 +22702TIP3 H123498 2.899 7.978 1.222 -0.3013 0.0739 -0.2995 +22702TIP3 H223499 2.969 7.865 1.150 -0.4308 0.5714 -1.2156 +22703TIP3 OH223500 4.838 2.653 20.409 -0.2315 -0.0858 0.5926 +22703TIP3 H123501 4.879 2.739 20.399 0.8565 -0.3733 2.1390 +22703TIP3 H223502 4.857 2.608 20.327 -1.3492 1.3278 -0.4972 +22704TIP3 OH223503 1.833 11.050 0.176 0.0947 -0.4454 0.2145 +22704TIP3 H123504 1.761 11.041 0.114 -3.3621 -0.6691 3.8432 +22704TIP3 H223505 1.851 10.961 0.206 -1.5113 -0.1055 2.5587 +22705TIP3 OH223506 7.167 0.976 2.721 -0.0568 -0.2965 -0.2607 +22705TIP3 H123507 7.089 0.991 2.667 0.7818 -1.2279 -1.7896 +22705TIP3 H223508 7.240 0.976 2.659 0.9573 -1.3693 0.8807 +22706TIP3 OH223509 2.866 10.459 20.993 0.0066 -0.0600 0.3914 +22706TIP3 H123510 2.852 10.550 20.969 2.9619 -0.0065 -1.6679 +22706TIP3 H223511 2.794 10.438 21.052 -0.9164 3.4976 0.7338 +22707TIP3 OH223512 0.978 3.335 1.004 0.4489 -0.9895 -0.0760 +22707TIP3 H123513 1.027 3.332 0.922 -0.4361 -0.1933 -0.6687 +22707TIP3 H223514 0.923 3.414 0.995 0.6903 -0.6217 1.4824 +22708TIP3 OH223515 4.358 1.013 2.857 -0.2790 -0.1945 -0.2041 +22708TIP3 H123516 4.284 0.954 2.838 -0.3096 -0.4927 0.7850 +22708TIP3 H223517 4.399 0.975 2.935 -0.5825 1.3476 0.7367 +22709TIP3 OH223518 2.230 6.043 22.187 0.3099 -0.0498 0.0487 +22709TIP3 H123519 2.316 6.073 22.158 -0.1172 -0.2288 -1.4699 +22709TIP3 H223520 2.249 5.984 22.260 1.5072 -0.5071 -0.6105 +22710TIP3 OH223521 8.217 11.617 15.793 0.0785 -0.0997 -0.0421 +22710TIP3 H123522 8.160 11.658 15.858 -0.2815 -0.7684 0.0771 +22710TIP3 H223523 8.213 11.675 15.717 -1.9949 -0.9050 -0.6016 +22711TIP3 OH223524 3.667 3.551 0.023 0.8943 0.0222 -0.1157 +22711TIP3 H123525 3.585 3.566 0.071 0.1426 -2.9745 -0.2274 +22711TIP3 H223526 3.643 3.561 -0.069 1.2825 1.4865 -0.0803 +22712TIP3 OH223527 3.447 6.856 4.391 0.4709 0.0957 -0.0639 +22712TIP3 H123528 3.432 6.951 4.386 -2.4274 -0.2228 0.6077 +22712TIP3 H223529 3.541 6.846 4.382 0.8387 3.0233 -0.4592 +22713TIP3 OH223530 8.500 8.736 0.235 -0.0019 -0.2779 0.3782 +22713TIP3 H123531 8.460 8.680 0.301 -0.9704 3.8219 3.6345 +22713TIP3 H223532 8.427 8.784 0.196 0.9706 1.0412 0.1007 +22714TIP3 OH223533 6.410 7.258 23.496 0.1412 -0.7329 0.4294 +22714TIP3 H123534 6.360 7.231 23.573 0.6662 0.9047 1.3720 +22714TIP3 H223535 6.344 7.291 23.435 -0.2144 -1.5149 0.3710 +22715TIP3 OH223536 9.593 10.367 21.758 -0.0144 -0.2653 0.5629 +22715TIP3 H123537 9.668 10.368 21.818 0.0215 -0.4182 0.5198 +22715TIP3 H223538 9.569 10.459 21.749 1.5276 0.0331 -1.1433 +22716TIP3 OH223539 0.578 6.568 1.124 0.1633 0.0182 -0.7833 +22716TIP3 H123540 0.650 6.631 1.127 0.0465 0.1260 -0.1947 +22716TIP3 H223541 0.514 6.607 1.065 0.8229 -0.3374 -1.7684 +22717TIP3 OH223542 11.203 1.264 1.891 0.0818 -0.2300 -1.0012 +22717TIP3 H123543 11.274 1.275 1.954 0.1798 0.9871 -1.2901 +22717TIP3 H223544 11.145 1.198 1.930 1.3371 -1.2156 -0.7521 +22718TIP3 OH223545 11.011 4.434 2.633 -0.3559 0.1751 -0.3797 +22718TIP3 H123546 11.028 4.342 2.612 0.7799 0.4878 -0.8671 +22718TIP3 H223547 11.089 4.463 2.680 0.5025 1.6031 -2.5334 +22719TIP3 OH223548 7.339 0.462 13.838 -0.5061 0.7120 -0.0835 +22719TIP3 H123549 7.344 0.464 13.933 -0.0222 1.9451 -0.1295 +22719TIP3 H223550 7.289 0.540 13.814 0.4048 1.0763 -0.8918 +22720TIP3 OH223551 8.794 10.824 1.301 -0.0025 0.0030 0.6766 +22720TIP3 H123552 8.812 10.793 1.213 -0.0753 1.1119 0.2611 +22720TIP3 H223553 8.704 10.858 1.297 -0.3884 -0.8571 1.4430 +22721TIP3 OH223554 3.229 7.009 20.650 0.0006 -0.1577 -0.2707 +22721TIP3 H123555 3.249 6.920 20.680 -0.5273 0.1110 0.8945 +22721TIP3 H223556 3.222 7.061 20.729 -2.6509 0.3169 -0.7182 +22722TIP3 OH223557 9.615 9.309 22.517 -0.1223 -0.0558 -0.0418 +22722TIP3 H123558 9.642 9.354 22.437 -0.1859 -0.9845 -0.6088 +22722TIP3 H223559 9.559 9.238 22.486 0.0509 -0.5736 0.8117 +22723TIP3 OH223560 4.518 4.724 13.525 0.0345 -0.0697 -0.2433 +22723TIP3 H123561 4.543 4.653 13.466 -0.0948 -0.1801 -0.1657 +22723TIP3 H223562 4.469 4.785 13.471 0.8160 0.3484 -0.4943 +22724TIP3 OH223563 4.498 11.160 0.631 0.2322 0.1446 -0.2453 +22724TIP3 H123564 4.506 11.064 0.630 -0.5087 0.0100 1.7185 +22724TIP3 H223565 4.461 11.180 0.717 0.2243 2.2035 -0.6718 +22725TIP3 OH223566 2.394 9.532 11.076 0.6107 -0.1926 0.2262 +22725TIP3 H123567 2.393 9.437 11.087 1.3763 -0.2451 -0.1047 +22725TIP3 H223568 2.451 9.547 11.001 1.6009 0.6009 1.1050 +22726TIP3 OH223569 1.889 1.045 2.159 0.1790 -0.5737 -0.2125 +22726TIP3 H123570 1.940 0.982 2.108 -2.4211 -4.0335 1.0794 +22726TIP3 H223571 1.938 1.054 2.240 -0.6808 -3.3478 0.7463 +22727TIP3 OH223572 3.550 7.504 23.475 -0.2813 -0.2837 -0.1694 +22727TIP3 H123573 3.489 7.567 23.515 -0.1801 -1.7289 2.5162 +22727TIP3 H223574 3.630 7.511 23.528 0.5721 -0.9943 -1.3196 +22728TIP3 OH223575 5.075 2.987 2.306 -0.3749 0.5589 0.1907 +22728TIP3 H123576 5.140 3.029 2.250 0.1484 -0.7441 -0.2342 +22728TIP3 H223577 5.126 2.928 2.362 -1.0068 0.9684 1.2361 +22729TIP3 OH223578 0.429 2.876 1.433 -0.2678 0.2794 -0.2369 +22729TIP3 H123579 0.356 2.861 1.374 0.8283 1.6368 -2.0334 +22729TIP3 H223580 0.405 2.830 1.514 -2.7472 0.1042 -1.0091 +22730TIP3 OH223581 9.915 3.050 22.115 0.2413 0.1885 0.0332 +22730TIP3 H123582 9.824 3.028 22.092 -0.4330 0.3891 2.3171 +22730TIP3 H223583 9.933 3.130 22.065 -1.3523 0.9682 0.6207 +22731TIP3 OH223584 9.026 2.479 0.100 -0.0317 0.0934 -0.3219 +22731TIP3 H123585 9.094 2.537 0.068 -0.0592 -0.1090 -0.7595 +22731TIP3 H223586 9.072 2.398 0.124 0.1889 0.7154 1.4852 +22732TIP3 OH223587 11.530 7.553 9.378 -0.0439 -0.3206 -0.1444 +22732TIP3 H123588 11.469 7.625 9.396 1.0046 0.4203 0.5342 +22732TIP3 H223589 11.570 7.533 9.462 -2.2991 -3.6453 0.3508 +22733TIP3 OH223590 2.651 8.103 22.469 -0.9634 -0.7107 -0.1136 +22733TIP3 H123591 2.572 8.151 22.447 -0.1451 1.0993 0.7334 +22733TIP3 H223592 2.722 8.167 22.459 0.8870 -2.9488 -3.7613 +22734TIP3 OH223593 0.660 4.370 0.889 -0.3911 -0.3314 0.2808 +22734TIP3 H123594 0.749 4.342 0.870 0.0421 0.9811 0.2932 +22734TIP3 H223595 0.659 4.463 0.869 -1.7846 -0.3334 0.2235 +22735TIP3 OH223596 9.563 3.117 0.134 -0.3850 -0.0076 0.4157 +22735TIP3 H123597 9.583 3.113 0.041 -0.3166 -0.6071 0.4490 +22735TIP3 H223598 9.505 3.192 0.144 -0.1843 0.2133 -0.0708 +22736TIP3 OH223599 9.537 2.242 0.328 -0.4816 0.4664 -0.0713 +22736TIP3 H123600 9.534 2.194 0.245 0.8001 -0.5024 0.4001 +22736TIP3 H223601 9.533 2.173 0.395 2.9075 0.7925 0.6309 +22737TIP3 OH223602 0.829 0.706 19.370 0.5259 -0.1580 0.1972 +22737TIP3 H123603 0.873 0.633 19.415 0.8488 0.7750 1.4465 +22737TIP3 H223604 0.890 0.731 19.301 -0.4877 -2.3684 -1.6375 +22738TIP3 OH223605 6.658 0.802 21.086 0.1441 -0.7095 -0.0526 +22738TIP3 H123606 6.629 0.717 21.051 0.8384 -0.8151 -0.3838 +22738TIP3 H223607 6.700 0.780 21.170 0.6650 -0.7402 -0.3193 +22739TIP3 OH223608 4.350 1.081 13.512 -0.7713 0.2374 -0.5161 +22739TIP3 H123609 4.374 1.138 13.439 -1.1687 -0.3240 -1.1005 +22739TIP3 H223610 4.348 0.993 13.473 2.9377 -0.7182 0.9835 +22740TIP3 OH223611 3.985 2.334 11.112 -0.3204 0.3497 -0.1221 +22740TIP3 H123612 3.910 2.313 11.057 -0.5111 -1.6162 0.8084 +22740TIP3 H223613 4.050 2.370 11.051 -1.3678 0.4525 -1.2155 +22741TIP3 OH223614 2.173 0.816 22.571 0.7978 -0.0739 -0.3761 +22741TIP3 H123615 2.157 0.731 22.532 1.2934 -0.3087 -0.0734 +22741TIP3 H223616 2.245 0.802 22.632 0.2823 0.3636 0.3554 +22742TIP3 OH223617 5.327 3.837 20.450 -0.1767 0.2874 -0.2226 +22742TIP3 H123618 5.368 3.819 20.534 0.3130 -0.0392 -0.5245 +22742TIP3 H223619 5.233 3.825 20.465 -0.1700 1.0672 0.4832 +22743TIP3 OH223620 10.370 5.303 1.183 0.0424 -0.0144 0.1252 +22743TIP3 H123621 10.384 5.380 1.128 -1.0412 -0.2830 -0.5572 +22743TIP3 H223622 10.288 5.321 1.229 -0.3665 -0.8627 -0.2436 +22744TIP3 OH223623 8.829 9.924 22.832 -0.6343 0.1799 0.1991 +22744TIP3 H123624 8.872 9.943 22.915 0.2788 -2.5131 0.4569 +22744TIP3 H223625 8.897 9.934 22.766 -0.8648 0.5130 0.0125 +22745TIP3 OH223626 5.713 3.112 1.982 -0.7283 0.1453 0.8609 +22745TIP3 H123627 5.751 3.029 2.009 0.7160 0.5379 0.1464 +22745TIP3 H223628 5.688 3.099 1.891 2.1338 1.2641 -0.1989 +22746TIP3 OH223629 2.757 1.441 21.655 -0.6670 0.0255 -0.0131 +22746TIP3 H123630 2.844 1.422 21.690 -1.2530 -0.6299 1.1433 +22746TIP3 H223631 2.769 1.518 21.599 0.6197 0.0257 0.2458 +22747TIP3 OH223632 1.432 6.504 13.008 0.1186 0.3530 0.0859 +22747TIP3 H123633 1.338 6.520 13.010 0.0560 0.5776 -2.1305 +22747TIP3 H223634 1.453 6.473 13.096 -2.2042 -0.7395 0.3239 +22748TIP3 OH223635 0.077 2.864 3.314 -0.0043 -0.8004 0.0989 +22748TIP3 H123636 -0.018 2.876 3.307 -0.2012 -0.9927 1.8925 +22748TIP3 H223637 0.096 2.880 3.406 1.5802 -1.6703 -0.0450 +22749TIP3 OH223638 0.254 9.560 15.264 0.1607 0.6299 0.2950 +22749TIP3 H123639 0.325 9.590 15.321 0.4578 -0.3373 0.4618 +22749TIP3 H223640 0.226 9.477 15.303 -0.8992 0.8746 0.0806 +22750TIP3 OH223641 4.123 4.341 0.735 -0.0258 0.0119 0.1274 +22750TIP3 H123642 4.132 4.432 0.708 -1.3875 0.0869 -0.1312 +22750TIP3 H223643 4.170 4.291 0.668 -1.5476 0.3528 -1.2654 +22751TIP3 OH223644 3.339 4.690 20.591 0.6312 -0.1105 -0.2702 +22751TIP3 H123645 3.425 4.696 20.632 0.3965 -0.5052 0.2919 +22751TIP3 H223646 3.302 4.778 20.602 0.5657 -0.2135 0.3956 +22752TIP3 OH223647 5.681 6.851 1.553 -0.2106 -0.5439 -0.3573 +22752TIP3 H123648 5.613 6.820 1.493 -1.0983 -1.8624 1.2786 +22752TIP3 H223649 5.718 6.772 1.592 0.2352 0.2769 0.9633 +22753TIP3 OH223650 10.058 4.646 20.511 -0.2833 -0.0701 -0.0869 +22753TIP3 H123651 10.031 4.669 20.600 -0.4396 0.4411 -0.2655 +22753TIP3 H223652 9.985 4.595 20.477 0.0766 -0.8769 0.3180 +22754TIP3 OH223653 2.494 6.705 22.049 0.1875 0.2253 -0.0801 +22754TIP3 H123654 2.482 6.800 22.047 0.0956 0.2116 -0.2455 +22754TIP3 H223655 2.412 6.670 22.013 -0.7297 -0.0076 2.0615 +22755TIP3 OH223656 10.033 2.390 11.016 0.1658 -0.0371 -0.6664 +22755TIP3 H123657 9.967 2.447 11.056 -0.4756 -1.2206 -0.0029 +22755TIP3 H223658 10.010 2.302 11.045 2.0362 -0.4930 -0.4159 +22756TIP3 OH223659 7.294 2.929 1.790 0.8326 -0.2448 0.0021 +22756TIP3 H123660 7.236 2.857 1.813 0.8238 -0.2932 -0.1688 +22756TIP3 H223661 7.367 2.887 1.744 0.3180 -0.0402 -1.0384 +22757TIP3 OH223662 10.633 9.106 20.801 0.0570 -0.5903 -0.5482 +22757TIP3 H123663 10.720 9.112 20.841 -1.5622 0.0055 3.3693 +22757TIP3 H223664 10.639 9.030 20.743 2.6740 -1.8582 1.1561 +22758TIP3 OH223665 4.631 0.011 1.931 0.1403 0.5008 -1.4664 +22758TIP3 H123666 4.627 0.011 2.026 2.6899 -0.5649 -1.2831 +22758TIP3 H223667 4.545 -0.021 1.903 -0.6340 0.7949 0.4370 +22759TIP3 OH223668 8.970 2.652 0.945 -0.3872 0.0148 0.4349 +22759TIP3 H123669 9.057 2.645 0.905 -0.4444 0.1463 0.2858 +22759TIP3 H223670 8.989 2.666 1.038 -0.1811 2.1778 0.1187 +22760TIP3 OH223671 10.136 10.922 20.954 0.0717 0.0936 0.2023 +22760TIP3 H123672 10.174 11.006 20.977 0.0436 -0.4415 2.3575 +22760TIP3 H223673 10.100 10.936 20.866 1.1169 1.9550 0.0143 +22761TIP3 OH223674 2.921 9.025 22.022 0.2326 0.3467 0.3192 +22761TIP3 H123675 2.840 8.974 22.027 0.4812 -0.2697 -1.3752 +22761TIP3 H223676 2.908 9.096 22.085 -0.8955 -0.7359 1.3439 +22762TIP3 OH223677 5.123 8.652 1.992 -0.1064 -0.0644 0.2087 +22762TIP3 H123678 5.177 8.713 1.942 -0.4981 0.4244 0.3704 +22762TIP3 H223679 5.172 8.570 1.992 0.6194 0.3637 0.3272 +22763TIP3 OH223680 11.087 1.854 16.246 -0.3427 0.0871 -0.1272 +22763TIP3 H123681 11.045 1.939 16.236 0.0639 0.3879 0.6441 +22763TIP3 H223682 11.164 1.872 16.301 2.3334 0.0900 -3.4754 +22764TIP3 OH223683 8.080 4.119 4.481 0.2475 0.2613 -0.2559 +22764TIP3 H123684 8.017 4.061 4.439 -0.0298 1.3703 -1.4641 +22764TIP3 H223685 8.030 4.164 4.549 -0.0768 0.5719 -0.6936 +22765TIP3 OH223686 7.127 5.035 22.182 0.0873 -0.0761 0.2097 +22765TIP3 H123687 7.039 5.032 22.146 -0.5268 -0.0763 1.6435 +22765TIP3 H223688 7.152 4.943 22.192 0.2222 -0.0758 -0.1001 +22766TIP3 OH223689 10.237 8.832 21.548 0.3285 -0.6315 -0.3252 +22766TIP3 H123690 10.189 8.824 21.630 0.6528 0.6656 0.0009 +22766TIP3 H223691 10.308 8.893 21.567 -0.4329 0.8458 -1.9315 +22767TIP3 OH223692 6.626 8.837 12.625 0.2831 -0.3821 -0.0963 +22767TIP3 H123693 6.606 8.920 12.582 1.3548 0.3739 0.8309 +22767TIP3 H223694 6.598 8.770 12.562 1.7802 0.6711 -1.9726 +22768TIP3 OH223695 3.074 0.185 2.827 -0.0955 0.4279 -0.2674 +22768TIP3 H123696 3.037 0.100 2.804 0.1920 0.2283 -0.0065 +22768TIP3 H223697 3.156 0.189 2.778 1.7211 -1.0050 2.3554 +22769TIP3 OH223698 4.061 9.657 9.838 -0.3652 0.3890 -0.1105 +22769TIP3 H123699 4.042 9.582 9.780 -3.7408 0.5482 0.5816 +22769TIP3 H223700 4.079 9.729 9.778 -0.3884 -0.2252 -0.8735 +22770TIP3 OH223701 11.103 6.727 3.339 0.1111 0.1083 -0.0269 +22770TIP3 H123702 11.075 6.818 3.349 -0.6651 -0.1124 -0.0722 +22770TIP3 H223703 11.198 6.730 3.342 0.1005 0.9605 -0.3259 +22771TIP3 OH223704 0.132 0.960 11.883 -0.0230 0.1694 -0.4559 +22771TIP3 H123705 0.121 0.867 11.903 -0.2598 -0.1097 -1.7817 +22771TIP3 H223706 0.125 1.004 11.968 -0.1057 -0.9981 0.1631 +22772TIP3 OH223707 3.492 0.045 23.011 0.0049 -0.1093 -0.0937 +22772TIP3 H123708 3.470 -0.030 23.066 0.1736 -0.9377 -1.1196 +22772TIP3 H223709 3.586 0.036 22.995 -0.0830 -0.0127 -0.6870 +22773TIP3 OH223710 0.995 3.727 0.845 0.3975 -0.4331 -0.5749 +22773TIP3 H123711 1.074 3.724 0.898 -0.6325 -0.6902 1.0139 +22773TIP3 H223712 0.923 3.717 0.907 -0.9639 1.0827 -1.8056 +22774TIP3 OH223713 10.373 11.612 21.610 -0.3796 0.3408 -0.0987 +22774TIP3 H123714 10.432 11.555 21.560 1.3214 2.6744 -0.9432 +22774TIP3 H223715 10.285 11.582 21.587 0.3198 -3.2670 1.1790 +22775TIP3 OH223716 11.411 6.317 2.308 -0.0931 0.1794 -0.1735 +22775TIP3 H123717 11.494 6.299 2.264 0.4927 2.4137 -0.1089 +22775TIP3 H223718 11.406 6.251 2.376 0.7189 -1.1429 -1.3305 +22776TIP3 OH223719 4.694 0.417 12.966 0.4572 -0.3550 0.3478 +22776TIP3 H123720 4.616 0.470 12.952 -0.8980 -1.8309 1.8758 +22776TIP3 H223721 4.723 0.391 12.879 0.6008 2.0248 -0.3780 +22777TIP3 OH223722 2.421 5.727 3.463 -0.2332 0.0097 0.0485 +22777TIP3 H123723 2.403 5.654 3.404 -0.1731 0.7917 -0.9732 +22777TIP3 H223724 2.469 5.790 3.409 0.8016 0.2839 1.2451 +22778TIP3 OH223725 0.114 3.691 21.165 0.8336 -0.4533 0.0245 +22778TIP3 H123726 0.047 3.750 21.128 2.0645 -0.1875 -1.9525 +22778TIP3 H223727 0.068 3.643 21.233 -0.6265 1.7352 0.7145 +22779TIP3 OH223728 5.881 10.368 3.085 -0.4418 -0.9088 -0.1690 +22779TIP3 H123729 5.925 10.453 3.098 -0.1135 -1.1361 0.2293 +22779TIP3 H223730 5.946 10.304 3.111 -0.6110 -1.2989 -0.6919 +22780TIP3 OH223731 8.198 6.244 2.290 0.0192 0.1533 0.8873 +22780TIP3 H123732 8.267 6.293 2.247 0.9639 -0.2334 1.9299 +22780TIP3 H223733 8.239 6.162 2.318 -1.0141 -0.3632 0.9784 +22781TIP3 OH223734 4.163 5.749 9.201 0.4782 0.3824 0.0515 +22781TIP3 H123735 4.223 5.675 9.196 0.0258 0.0406 -0.3719 +22781TIP3 H223736 4.140 5.755 9.294 1.2253 0.5691 0.2272 +22782TIP3 OH223737 0.795 7.588 20.429 -0.0873 0.5340 -0.1171 +22782TIP3 H123738 0.801 7.663 20.489 -1.7134 0.0722 0.6616 +22782TIP3 H223739 0.880 7.545 20.437 -0.2082 0.5632 1.7741 +22783TIP3 OH223740 1.462 5.744 11.442 0.2102 -0.0366 0.1921 +22783TIP3 H123741 1.505 5.818 11.485 -0.1837 0.8719 -0.9150 +22783TIP3 H223742 1.521 5.670 11.458 0.8074 0.5905 1.0013 +22784TIP3 OH223743 9.505 1.906 4.027 -0.1740 0.4667 0.5185 +22784TIP3 H123744 9.530 1.834 4.084 2.1073 0.1945 -0.7140 +22784TIP3 H223745 9.461 1.969 4.085 -0.3484 -0.9781 2.0069 +22785TIP3 OH223746 9.165 1.340 19.992 -0.3775 -0.2214 0.0091 +22785TIP3 H123747 9.244 1.394 19.993 -1.3862 1.3033 0.8779 +22785TIP3 H223748 9.130 1.351 19.904 1.2977 -2.3865 -1.0123 +22786TIP3 OH223749 10.749 4.733 0.468 0.1185 0.1997 0.6744 +22786TIP3 H123750 10.841 4.742 0.444 -0.1906 0.7877 -0.3250 +22786TIP3 H223751 10.725 4.818 0.505 -0.5292 0.7179 -0.8754 +22787TIP3 OH223752 3.136 2.021 8.986 0.3844 0.2257 0.0517 +22787TIP3 H123753 3.209 2.005 9.046 -0.1419 -0.4984 0.4996 +22787TIP3 H223754 3.058 2.022 9.041 -0.0943 -0.3301 -0.5962 +22788TIP3 OH223755 5.033 11.087 8.892 0.7522 0.0005 0.5598 +22788TIP3 H123756 5.089 11.046 8.826 1.3814 0.7761 0.5910 +22788TIP3 H223757 5.013 11.173 8.856 -1.1399 -0.5653 0.1664 +22789TIP3 OH223758 1.736 10.928 23.517 -0.1021 -0.3293 -0.3676 +22789TIP3 H123759 1.809 10.889 23.469 0.7997 0.3985 0.3455 +22789TIP3 H223760 1.742 11.021 23.497 -0.6114 -0.2193 -0.0164 +22790TIP3 OH223761 0.882 5.393 0.566 -0.1421 -0.6818 -0.4780 +22790TIP3 H123762 0.837 5.416 0.648 1.9449 0.0726 0.5339 +22790TIP3 H223763 0.824 5.329 0.525 0.4037 -4.1559 3.4587 +22791TIP3 OH223764 9.924 0.912 11.182 -0.0382 0.1632 0.2986 +22791TIP3 H123765 9.960 0.927 11.269 0.2167 0.9605 0.0653 +22791TIP3 H223766 9.829 0.908 11.196 0.0647 -0.8243 0.7581 +22792TIP3 OH223767 8.012 9.047 0.209 0.3517 -0.4887 -0.0525 +22792TIP3 H123768 8.013 9.092 0.125 -0.7094 2.1853 1.2611 +22792TIP3 H223769 7.960 8.968 0.192 0.0306 0.0518 -1.8643 +22793TIP3 OH223770 7.119 4.256 2.823 -0.2513 0.3412 0.8637 +22793TIP3 H123771 7.198 4.203 2.828 -0.5542 -0.1775 0.3547 +22793TIP3 H223772 7.150 4.344 2.798 0.1547 0.1335 0.6271 +22794TIP3 OH223773 8.275 3.777 20.812 -0.8232 -1.1934 -0.4213 +22794TIP3 H123774 8.361 3.815 20.822 -0.4716 -1.7848 -1.0631 +22794TIP3 H223775 8.221 3.819 20.879 -0.1165 -0.6006 -0.2211 +22795TIP3 OH223776 0.218 4.111 23.051 0.1654 -0.9360 0.7786 +22795TIP3 H123777 0.296 4.140 23.002 0.6992 -0.0863 2.0647 +22795TIP3 H223778 0.191 4.031 23.007 -0.4899 0.6859 -2.0618 +22796TIP3 OH223779 9.971 11.665 9.534 0.1216 0.2167 0.3104 +22796TIP3 H123780 9.982 11.694 9.625 -1.0226 -0.7650 0.7851 +22796TIP3 H223781 9.880 11.685 9.514 -0.3731 -1.9034 0.2542 +22797TIP3 OH223782 3.223 6.249 3.522 -0.2743 -0.0243 -0.3338 +22797TIP3 H123783 3.157 6.279 3.460 -0.1576 -0.7506 -0.8215 +22797TIP3 H223784 3.303 6.239 3.469 -0.4951 -1.9209 -0.3728 +22798TIP3 OH223785 6.840 1.487 2.965 -0.3314 0.2345 -0.8936 +22798TIP3 H123786 6.772 1.423 2.988 1.2101 -1.4660 -0.7698 +22798TIP3 H223787 6.854 1.474 2.871 1.0490 -0.7901 -0.5923 +22799TIP3 OH223788 5.588 8.486 13.205 -0.6340 -0.1495 0.0578 +22799TIP3 H123789 5.665 8.538 13.183 -0.7514 -0.1090 -0.2737 +22799TIP3 H223790 5.528 8.501 13.131 -0.9052 -0.2828 0.2497 +22800TIP3 OH223791 2.717 0.561 11.002 0.1981 -0.2981 -0.1647 +22800TIP3 H123792 2.674 0.646 10.996 0.1008 -0.2615 0.8657 +22800TIP3 H223793 2.703 0.533 11.092 2.1956 -0.3593 0.1786 +22801TIP3 OH223794 4.368 6.289 20.261 0.3832 0.2759 0.2430 +22801TIP3 H123795 4.457 6.317 20.286 1.8266 -3.0044 -0.5961 +22801TIP3 H223796 4.338 6.356 20.200 2.3726 1.4191 0.4241 +22802TIP3 OH223797 5.676 3.726 0.693 0.4977 0.2254 -0.3271 +22802TIP3 H123798 5.680 3.670 0.615 0.4936 1.3826 -1.1832 +22802TIP3 H223799 5.675 3.815 0.658 -1.1174 0.7428 0.9212 +22803TIP3 OH223800 0.973 8.426 1.397 0.1294 0.2212 -0.2965 +22803TIP3 H123801 1.017 8.488 1.456 -0.9346 0.2981 0.4400 +22803TIP3 H223802 1.038 8.357 1.382 0.0149 -0.4338 1.9590 +22804TIP3 OH223803 2.894 9.573 2.285 0.6470 -0.3073 0.2531 +22804TIP3 H123804 2.901 9.495 2.231 0.5906 -0.2726 0.1947 +22804TIP3 H223805 2.849 9.637 2.229 0.6160 -0.2611 0.3309 +22805TIP3 OH223806 8.778 4.207 20.356 -0.1190 0.7610 -0.2790 +22805TIP3 H123807 8.852 4.190 20.297 0.4711 1.8191 0.1392 +22805TIP3 H223808 8.703 4.216 20.297 -0.1873 -1.5040 -0.6418 +22806TIP3 OH223809 6.100 4.950 13.499 -0.0907 -0.2246 1.0953 +22806TIP3 H123810 6.186 4.926 13.463 -1.0428 -1.5388 -0.4448 +22806TIP3 H223811 6.097 5.045 13.493 0.7578 -0.2422 -0.0866 +22807TIP3 OH223812 10.505 1.855 19.864 0.2676 -0.5455 0.2119 +22807TIP3 H123813 10.529 1.941 19.829 -1.1648 -0.0545 0.3773 +22807TIP3 H223814 10.543 1.792 19.803 1.7864 0.1669 0.3723 +22808TIP3 OH223815 11.529 7.247 12.443 -0.0960 -0.1150 -0.4923 +22808TIP3 H123816 11.597 7.181 12.430 -0.6378 -1.3844 2.2902 +22808TIP3 H223817 11.457 7.219 12.386 1.0268 0.2362 -2.1247 +22809TIP3 OH223818 8.699 3.350 1.906 0.4087 -0.4697 0.2906 +22809TIP3 H123819 8.670 3.259 1.899 -1.2742 0.1187 -0.8893 +22809TIP3 H223820 8.695 3.369 2.000 -0.6062 -1.1933 0.4046 +22810TIP3 OH223821 10.606 6.949 10.140 -0.2596 -0.4558 0.4163 +22810TIP3 H123822 10.684 6.906 10.105 -1.1806 -0.7120 -1.4448 +22810TIP3 H223823 10.610 7.038 10.105 -0.8972 -0.5420 0.1072 +22811TIP3 OH223824 7.266 7.108 4.386 -0.2288 0.5460 -0.3761 +22811TIP3 H123825 7.344 7.052 4.388 -0.0796 0.7654 0.5468 +22811TIP3 H223826 7.251 7.131 4.478 -0.6284 1.5545 -0.6782 +22812TIP3 OH223827 1.965 7.860 22.796 0.2110 0.5982 0.0697 +22812TIP3 H123828 1.889 7.824 22.842 0.7964 -0.6260 0.1304 +22812TIP3 H223829 1.951 7.838 22.704 0.3136 0.7073 0.0265 +22813TIP3 OH223830 9.722 6.146 3.668 -0.3360 0.0942 -0.3560 +22813TIP3 H123831 9.692 6.085 3.736 -0.2350 1.2784 0.7919 +22813TIP3 H223832 9.811 6.168 3.693 -0.6955 1.4515 -0.1898 +22814TIP3 OH223833 1.544 5.676 14.241 0.2222 -0.0080 -0.4870 +22814TIP3 H123834 1.507 5.631 14.164 0.7224 1.1276 -1.4208 +22814TIP3 H223835 1.474 5.673 14.306 -1.4491 1.7123 -2.0714 +22815TIP3 OH223836 8.567 6.068 0.736 -0.1592 0.0829 0.5101 +22815TIP3 H123837 8.602 6.153 0.764 -0.3319 -0.5880 3.0026 +22815TIP3 H223838 8.632 6.035 0.673 0.0541 1.9057 -0.2783 +22816TIP3 OH223839 1.403 8.128 9.490 0.1509 0.0436 -0.0768 +22816TIP3 H123840 1.425 8.139 9.397 -1.2948 -0.6698 -0.5329 +22816TIP3 H223841 1.399 8.217 9.524 -0.2339 0.3691 -0.9339 +22817TIP3 OH223842 5.580 3.999 1.376 0.3509 0.3877 -0.3423 +22817TIP3 H123843 5.586 4.095 1.378 -0.0161 0.4035 0.9210 +22817TIP3 H223844 5.671 3.970 1.380 0.4132 0.7000 1.9738 +22818TIP3 OH223845 5.186 5.585 14.454 -0.3221 -0.5022 0.0277 +22818TIP3 H123846 5.169 5.565 14.362 -0.1604 -2.1230 0.3281 +22818TIP3 H223847 5.254 5.652 14.452 0.2286 -1.0781 -1.0340 +22819TIP3 OH223848 7.543 4.759 20.654 -0.6767 0.2143 0.1537 +22819TIP3 H123849 7.552 4.667 20.681 -0.1299 0.7056 1.7212 +22819TIP3 H223850 7.451 4.780 20.672 -0.4628 0.3638 1.0959 +22820TIP3 OH223851 4.009 10.399 20.932 0.2126 -0.7849 -0.5774 +22820TIP3 H123852 4.008 10.457 20.856 -0.0535 -0.0895 -0.0565 +22820TIP3 H223853 3.917 10.383 20.952 0.2792 -0.9239 -0.3701 +22821TIP3 OH223854 5.314 7.005 22.807 0.3659 -0.3403 -0.3372 +22821TIP3 H123855 5.390 7.031 22.860 0.8643 0.6623 -1.4676 +22821TIP3 H223856 5.314 7.069 22.735 -0.3908 -1.5320 -1.4198 +22822TIP3 OH223857 3.928 6.851 21.471 0.1715 -0.0588 -0.7823 +22822TIP3 H123858 4.004 6.813 21.513 -0.8979 -0.3735 0.9324 +22822TIP3 H223859 3.912 6.933 21.518 -1.5215 -0.8037 0.0145 +22823TIP3 OH223860 0.112 5.266 1.467 1.0696 -0.4482 -0.0742 +22823TIP3 H123861 0.110 5.256 1.562 1.6957 0.0487 -0.0032 +22823TIP3 H223862 0.189 5.217 1.439 2.2679 1.3452 -0.0600 +22824TIP3 OH223863 10.690 11.591 21.790 0.1434 -0.4912 -0.4020 +22824TIP3 H123864 10.682 11.575 21.884 -1.0095 -0.8416 -0.5450 +22824TIP3 H223865 10.685 11.505 21.751 -0.3476 -0.2663 -0.8404 +22825TIP3 OH223866 0.113 10.153 22.251 0.1202 -0.5347 -0.0132 +22825TIP3 H123867 0.076 10.208 22.182 2.7794 -0.7243 -1.7372 +22825TIP3 H223868 0.067 10.070 22.243 0.4494 -0.5872 -1.6733 +22826TIP3 OH223869 7.625 9.546 21.031 0.1400 -0.1341 0.0639 +22826TIP3 H123870 7.593 9.589 21.110 0.1161 0.5401 -0.3118 +22826TIP3 H223871 7.551 9.491 21.002 0.3313 -0.7915 0.7915 +22827TIP3 OH223872 9.148 8.552 1.532 0.3706 0.3315 -0.2368 +22827TIP3 H123873 9.238 8.531 1.556 0.6413 -0.1673 -1.6124 +22827TIP3 H223874 9.115 8.474 1.488 -0.2841 0.9855 -0.9439 +22828TIP3 OH223875 4.430 9.100 0.064 0.3539 -0.6372 -0.2110 +22828TIP3 H123876 4.363 9.125 -0.000 -1.6271 -0.9681 1.6051 +22828TIP3 H223877 4.442 9.006 0.050 1.6072 -0.3112 -1.5279 +22829TIP3 OH223878 2.896 3.304 0.882 0.4785 0.9025 0.1167 +22829TIP3 H123879 2.851 3.378 0.923 -2.5561 -1.3772 1.3173 +22829TIP3 H223880 2.949 3.266 0.952 0.9337 1.1203 -0.1061 +22830TIP3 OH223881 2.451 6.052 22.504 0.0038 0.1156 -0.2021 +22830TIP3 H123882 2.381 5.990 22.490 -0.5503 0.7125 -0.1303 +22830TIP3 H223883 2.528 5.998 22.522 -0.8135 -0.5427 1.5246 +22831TIP3 OH223884 10.198 2.576 23.251 -0.0591 -0.5646 0.1346 +22831TIP3 H123885 10.152 2.608 23.328 0.1763 -0.1620 0.1117 +22831TIP3 H223886 10.290 2.570 23.279 0.1512 0.3294 -0.3392 +22832TIP3 OH223887 1.175 6.654 15.753 -0.1604 -0.7910 -0.6056 +22832TIP3 H123888 1.134 6.570 15.775 -2.3996 0.7047 1.3892 +22832TIP3 H223889 1.105 6.705 15.713 1.3129 0.0076 -2.2812 +22833TIP3 OH223890 6.860 9.858 12.999 -0.0212 0.4078 0.1430 +22833TIP3 H123891 6.905 9.811 13.070 -1.2235 0.4291 0.9555 +22833TIP3 H223892 6.821 9.789 12.946 1.0993 0.3802 -0.6813 +22834TIP3 OH223893 8.429 3.613 1.834 -0.0620 -0.3208 0.7521 +22834TIP3 H123894 8.410 3.533 1.884 1.6720 -1.3089 -0.0754 +22834TIP3 H223895 8.346 3.637 1.794 -0.0492 -3.7399 -1.7816 +22835TIP3 OH223896 7.712 4.404 21.552 -0.4597 0.3899 -0.1228 +22835TIP3 H123897 7.643 4.403 21.618 -1.4983 -2.0969 -1.1229 +22835TIP3 H223898 7.793 4.390 21.602 -1.0075 0.3471 0.7789 +22836TIP3 OH223899 4.605 3.841 1.733 -0.1258 -0.0669 0.6093 +22836TIP3 H123900 4.586 3.794 1.652 0.2246 0.5912 0.1297 +22836TIP3 H223901 4.531 3.823 1.790 -1.0966 0.6176 -0.3858 +22837TIP3 OH223902 10.583 6.771 3.659 -0.4033 0.3943 -0.1504 +22837TIP3 H123903 10.521 6.829 3.615 0.3697 0.1043 -1.7317 +22837TIP3 H223904 10.659 6.826 3.677 -1.4495 1.0487 2.8358 +22838TIP3 OH223905 6.669 7.757 0.349 0.1011 -0.1762 -0.3353 +22838TIP3 H123906 6.632 7.845 0.338 -1.2131 -1.0029 -3.6452 +22838TIP3 H223907 6.628 7.705 0.280 0.9048 -3.4105 1.4525 +22839TIP3 OH223908 1.194 7.875 20.860 0.0264 -0.4734 0.1916 +22839TIP3 H123909 1.288 7.887 20.869 0.0674 -1.3806 1.0362 +22839TIP3 H223910 1.156 7.957 20.892 0.5497 0.4334 -1.3945 +22840TIP3 OH223911 10.600 4.176 3.378 0.1741 -0.3474 -0.3884 +22840TIP3 H123912 10.537 4.240 3.412 -0.0718 -0.4966 -0.5657 +22840TIP3 H223913 10.556 4.136 3.303 -0.8106 -2.6819 1.2952 +22841TIP3 OH223914 6.975 7.190 3.773 0.0338 0.0289 -0.6412 +22841TIP3 H123915 7.016 7.276 3.771 0.5295 -0.1786 0.2526 +22841TIP3 H223916 7.044 7.129 3.749 -0.4853 -0.0791 -1.9533 +22842TIP3 OH223917 7.616 11.421 21.357 -0.0635 -0.0354 0.4859 +22842TIP3 H123918 7.587 11.420 21.265 2.3868 -0.1488 -0.3472 +22842TIP3 H223919 7.638 11.512 21.374 0.3354 -0.1666 0.6745 +22843TIP3 OH223920 2.684 1.162 9.506 -0.2927 -1.0586 0.4457 +22843TIP3 H123921 2.736 1.218 9.564 -2.4415 2.0173 -0.2937 +22843TIP3 H223922 2.746 1.131 9.440 0.8188 2.2020 -0.2481 +22844TIP3 OH223923 9.439 9.652 9.526 0.0232 -0.2217 0.0239 +22844TIP3 H123924 9.390 9.727 9.561 -1.0275 -0.1742 -1.4641 +22844TIP3 H223925 9.377 9.580 9.528 0.3759 -0.5442 -0.4681 +22845TIP3 OH223926 0.351 0.775 19.901 -0.3142 -0.0599 -0.2344 +22845TIP3 H123927 0.350 0.711 19.830 -1.2275 -1.0098 0.5823 +22845TIP3 H223928 0.258 0.790 19.920 -0.1031 -0.5284 1.3352 +22846TIP3 OH223929 11.378 8.636 1.907 -0.0959 -0.0917 0.0887 +22846TIP3 H123930 11.385 8.553 1.859 1.2964 0.5516 -0.8824 +22846TIP3 H223931 11.467 8.672 1.906 -0.0047 0.0396 3.0587 +22847TIP3 OH223932 4.210 7.601 3.104 0.1931 0.4454 -0.1122 +22847TIP3 H123933 4.222 7.521 3.155 1.1542 0.8765 0.3574 +22847TIP3 H223934 4.153 7.655 3.158 0.2354 0.4229 -0.0453 +22848TIP3 OH223935 0.145 7.218 2.429 0.0028 -0.2456 -0.0231 +22848TIP3 H123936 0.090 7.295 2.413 2.1832 1.1903 -1.0569 +22848TIP3 H223937 0.102 7.148 2.379 -0.2099 1.1442 -1.9095 +22849TIP3 OH223938 11.184 0.434 12.082 0.1992 0.0202 -0.2336 +22849TIP3 H123939 11.200 0.505 12.144 0.2625 -0.2762 0.0920 +22849TIP3 H223940 11.272 0.402 12.059 0.1366 -1.0376 0.8923 +22850TIP3 OH223941 9.437 9.493 0.790 0.1955 0.7123 0.3433 +22850TIP3 H123942 9.437 9.397 0.792 0.5433 0.6856 -0.5680 +22850TIP3 H223943 9.488 9.518 0.867 -0.9481 0.1995 1.2946 +22851TIP3 OH223944 8.231 9.996 3.554 -0.3374 0.2334 -0.1786 +22851TIP3 H123945 8.219 9.984 3.460 0.5690 -1.5765 -0.0991 +22851TIP3 H223946 8.321 10.029 3.563 -0.1533 -0.3363 0.0920 +22852TIP3 OH223947 8.761 10.000 21.487 -0.3180 0.1871 0.3183 +22852TIP3 H123948 8.827 9.934 21.464 -0.0740 0.8394 -0.9999 +22852TIP3 H223949 8.804 10.083 21.467 -1.7426 0.6137 -1.2178 +22853TIP3 OH223950 0.699 5.443 3.328 -0.0075 0.4443 0.1938 +22853TIP3 H123951 0.617 5.491 3.318 0.2162 0.5750 -1.1797 +22853TIP3 H223952 0.704 5.386 3.252 1.3340 0.6894 0.0631 +22854TIP3 OH223953 7.103 1.080 23.501 0.1293 0.0280 0.1632 +22854TIP3 H123954 7.079 1.012 23.564 -0.7965 -0.6860 -0.9105 +22854TIP3 H223955 7.155 1.142 23.551 0.9016 -1.3968 1.2253 +22855TIP3 OH223956 8.589 7.761 20.001 0.4045 0.3083 -0.4114 +22855TIP3 H123957 8.578 7.681 19.949 -0.5941 0.3139 -0.2260 +22855TIP3 H223958 8.505 7.806 19.995 1.4220 2.1528 -1.7930 +22856TIP3 OH223959 0.846 5.106 21.013 -0.0832 -0.2081 0.3738 +22856TIP3 H123960 0.891 5.189 20.997 -0.0784 -0.1539 0.6498 +22856TIP3 H223961 0.892 5.042 20.959 -2.1490 0.5358 -2.5207 +22857TIP3 OH223962 4.275 8.107 2.695 0.4860 0.1716 0.5792 +22857TIP3 H123963 4.297 8.015 2.707 0.7452 -0.0176 -1.1472 +22857TIP3 H223964 4.338 8.153 2.751 0.4719 -0.6644 1.3199 +22858TIP3 OH223965 6.296 3.399 0.101 -0.1914 -0.1755 0.0276 +22858TIP3 H123966 6.303 3.491 0.126 -1.2032 -0.2328 0.5555 +22858TIP3 H223967 6.371 3.356 0.144 0.2692 0.3857 -0.2042 +22859TIP3 OH223968 3.517 0.952 14.402 -0.3820 -0.3842 -0.0242 +22859TIP3 H123969 3.470 1.001 14.335 -2.2221 2.1116 2.8251 +22859TIP3 H223970 3.485 0.862 14.393 -1.1838 0.0502 -1.8902 +22860TIP3 OH223971 3.523 7.211 21.774 -0.0108 -0.1862 0.2543 +22860TIP3 H123972 3.428 7.226 21.776 0.3690 2.6105 1.8424 +22860TIP3 H223973 3.545 7.211 21.681 -1.5912 -1.5526 -0.1818 +22861TIP3 OH223974 6.417 5.284 4.651 -0.0672 -0.4279 -0.2018 +22861TIP3 H123975 6.487 5.345 4.672 0.7070 -0.9926 -1.0496 +22861TIP3 H223976 6.456 5.197 4.666 -0.4286 -0.7567 -1.0993 +22862TIP3 OH223977 9.072 6.842 0.344 0.1103 0.8753 -0.1349 +22862TIP3 H123978 9.115 6.864 0.426 1.7246 1.4486 -1.0908 +22862TIP3 H223979 9.094 6.750 0.329 -2.3219 -0.0271 1.2851 +22863TIP3 OH223980 1.329 8.676 22.342 0.5765 0.1302 0.4508 +22863TIP3 H123981 1.303 8.588 22.313 0.8294 -0.0987 0.9120 +22863TIP3 H223982 1.412 8.692 22.296 0.7432 -0.0451 0.6875 +22864TIP3 OH223983 4.643 7.760 21.877 -0.1414 0.2574 0.5357 +22864TIP3 H123984 4.556 7.724 21.897 0.3104 -1.2267 -0.0581 +22864TIP3 H223985 4.625 7.850 21.849 -1.6335 -0.3802 -0.7194 +22865TIP3 OH223986 1.857 3.215 20.398 -0.1411 -0.1431 -0.3382 +22865TIP3 H123987 1.765 3.231 20.379 0.0927 0.4778 -0.9746 +22865TIP3 H223988 1.867 3.241 20.490 -0.6256 -0.3434 -0.2246 +22866TIP3 OH223989 8.224 9.512 1.177 -0.6384 0.4268 -0.0970 +22866TIP3 H123990 8.244 9.504 1.084 -0.4715 2.4305 -0.2847 +22866TIP3 H223991 8.168 9.437 1.196 1.1527 -1.2843 -1.2505 +22867TIP3 OH223992 0.957 10.463 23.107 0.2916 0.8659 -0.0906 +22867TIP3 H123993 0.888 10.526 23.085 -1.0956 0.3474 2.3868 +22867TIP3 H223994 0.996 10.499 23.187 0.3156 -0.7829 0.6637 +22868TIP3 OH223995 6.508 4.990 4.227 -0.7634 0.3941 -0.4520 +22868TIP3 H123996 6.475 5.055 4.289 1.8232 -0.3678 1.9164 +22868TIP3 H223997 6.518 5.038 4.145 -1.1643 2.3517 0.5883 +22869TIP3 OH223998 6.839 4.239 0.569 1.0869 -0.3250 -0.2393 +22869TIP3 H123999 6.795 4.314 0.609 0.3564 -1.2368 0.7358 +22869TIP3 H224000 6.771 4.195 0.518 1.3761 -0.6256 -0.3750 +22870TIP3 OH224001 3.461 2.203 1.576 0.2911 0.6422 -0.1650 +22870TIP3 H124002 3.425 2.251 1.651 -0.3272 1.8896 -1.2288 +22870TIP3 H224003 3.450 2.262 1.502 2.0850 -0.0244 -1.0321 +22871TIP3 OH224004 4.005 5.251 22.117 -0.2303 -0.3912 -0.5267 +22871TIP3 H124005 3.995 5.300 22.198 0.6441 0.6389 -1.0154 +22871TIP3 H224006 3.943 5.292 22.056 -0.3843 -0.7050 -0.5826 +22872TIP3 OH224007 11.403 2.828 1.627 -0.5222 -0.0516 -0.2923 +22872TIP3 H124008 11.387 2.865 1.713 -1.6199 -0.3528 -0.3626 +22872TIP3 H224009 11.464 2.756 1.643 -0.9000 -0.2515 0.2518 +22873TIP3 OH224010 5.186 9.118 23.135 -0.8648 -0.1626 -0.1981 +22873TIP3 H124011 5.234 9.125 23.218 0.3076 -0.3407 -0.8333 +22873TIP3 H224012 5.188 9.025 23.113 0.2783 0.0736 -1.2226 +22874TIP3 OH224013 4.099 8.908 2.141 0.3531 0.1092 -0.6026 +22874TIP3 H124014 4.021 8.954 2.110 0.9489 0.6015 -1.3920 +22874TIP3 H224015 4.167 8.975 2.143 0.1465 0.4017 2.7802 +22875TIP3 OH224016 3.232 0.000 22.904 -0.1069 0.1001 -0.3247 +22875TIP3 H124017 3.322 0.010 22.934 0.3160 -1.9644 -0.7560 +22875TIP3 H224018 3.230 0.048 22.820 0.6678 -0.0735 -0.4545 +22876TIP3 OH224019 10.012 3.157 3.183 -0.3251 -0.6775 0.4550 +22876TIP3 H124020 10.000 3.155 3.088 -1.9616 0.9959 0.5468 +22876TIP3 H224021 9.984 3.245 3.208 -3.2713 -2.0994 2.8491 +22877TIP3 OH224022 2.616 7.379 4.443 -0.3908 0.5253 -0.1439 +22877TIP3 H124023 2.596 7.405 4.353 1.7737 -0.0090 -0.8353 +22877TIP3 H224024 2.662 7.295 4.434 -3.0790 -1.3302 1.7089 +22878TIP3 OH224025 7.025 3.446 23.288 -0.8579 -0.0643 0.3597 +22878TIP3 H124026 7.074 3.463 23.207 1.0947 2.0529 1.8651 +22878TIP3 H224027 6.954 3.511 23.287 -0.0480 0.8501 0.9188 +22879TIP3 OH224028 0.537 3.586 22.011 -0.7846 -0.2723 0.0513 +22879TIP3 H124029 0.627 3.592 21.980 -0.2231 3.7485 1.8211 +22879TIP3 H224030 0.484 3.627 21.942 -0.9896 -0.7534 -0.0818 +22880TIP3 OH224031 0.828 6.376 10.693 -0.4166 0.2845 0.3626 +22880TIP3 H124032 0.776 6.312 10.644 0.9169 -2.0042 1.7843 +22880TIP3 H224033 0.918 6.358 10.668 -0.0765 2.4894 -0.1336 +22881TIP3 OH224034 8.742 8.382 23.403 -0.2059 -0.1167 -0.6413 +22881TIP3 H124035 8.828 8.350 23.377 0.0239 -0.5411 0.5726 +22881TIP3 H224036 8.759 8.438 23.479 -0.7845 1.5650 -1.6801 +22882TIP3 OH224037 2.283 6.353 20.004 -0.4674 0.1509 0.1103 +22882TIP3 H124038 2.194 6.319 19.991 -0.1958 -1.2033 1.4493 +22882TIP3 H224039 2.273 6.421 20.071 -0.3366 -0.9970 1.3284 +22883TIP3 OH224040 8.054 8.405 21.563 0.0221 -0.4035 0.1786 +22883TIP3 H124041 7.969 8.449 21.560 -0.8209 -1.9374 0.5794 +22883TIP3 H224042 8.089 8.416 21.475 0.4295 2.1018 0.5717 +22884TIP3 OH224043 9.756 5.327 22.807 0.3098 -0.3056 0.1759 +22884TIP3 H124044 9.810 5.311 22.729 1.6262 3.1758 0.2398 +22884TIP3 H224045 9.809 5.296 22.880 -0.0016 -1.5400 -0.0917 +22885TIP3 OH224046 0.219 4.226 11.169 -0.0007 -0.3840 -0.4239 +22885TIP3 H124047 0.132 4.235 11.206 0.7643 2.2732 0.9415 +22885TIP3 H224048 0.275 4.200 11.242 0.9372 1.5190 -0.4118 +22886TIP3 OH224049 3.426 0.835 22.818 -0.4489 0.3446 -0.0215 +22886TIP3 H124050 3.456 0.921 22.848 -1.2186 -0.3964 3.3244 +22886TIP3 H224051 3.331 0.838 22.828 -0.4824 -0.8898 0.1573 +22887TIP3 OH224052 2.047 7.985 9.428 -0.5067 -0.3532 -0.0360 +22887TIP3 H124053 2.138 7.964 9.406 -0.3290 -0.9742 1.1960 +22887TIP3 H224054 1.999 7.903 9.414 -1.0464 0.1718 -1.4355 +22888TIP3 OH224055 6.965 6.601 2.448 0.4048 0.5303 0.0913 +22888TIP3 H124056 6.926 6.514 2.457 0.3064 0.4817 -0.7302 +22888TIP3 H224057 6.943 6.645 2.530 2.5176 -1.0057 1.5897 +22889TIP3 OH224058 10.575 9.210 2.594 -0.0289 0.6413 0.1070 +22889TIP3 H124059 10.518 9.140 2.561 1.2395 -0.7251 0.6905 +22889TIP3 H224060 10.647 9.214 2.532 -0.0701 1.4221 0.0992 +22890TIP3 OH224061 2.624 2.265 4.435 -0.1015 -0.1158 0.2430 +22890TIP3 H124062 2.608 2.346 4.485 -2.1551 -1.2268 1.4967 +22890TIP3 H224063 2.670 2.295 4.356 -2.3538 2.5488 -0.2312 +22891TIP3 OH224064 2.455 5.096 9.075 0.6628 -0.5759 0.5499 +22891TIP3 H124065 2.398 5.044 9.018 1.2191 -1.0611 0.4349 +22891TIP3 H224066 2.406 5.104 9.157 -0.5116 0.8037 -0.2136 +22892TIP3 OH224067 5.807 7.549 2.578 1.0536 -0.2598 0.1856 +22892TIP3 H124068 5.840 7.533 2.489 -0.9528 0.8600 -0.8279 +22892TIP3 H224069 5.785 7.642 2.579 -1.3530 -0.7625 0.9732 +22893TIP3 OH224070 11.621 9.169 21.048 0.2620 0.3599 -0.4119 +22893TIP3 H124071 11.659 9.100 20.993 2.3956 0.3277 0.9665 +22893TIP3 H224072 11.603 9.241 20.988 3.0686 0.5527 -1.1561 +22894TIP3 OH224073 6.554 5.420 3.214 -0.0049 -0.2791 -0.1591 +22894TIP3 H124074 6.647 5.422 3.235 -0.0546 0.6079 0.0168 +22894TIP3 H224075 6.527 5.512 3.213 -0.6830 -0.4657 -1.0855 +22895TIP3 OH224076 0.872 8.509 0.469 -0.1803 0.2932 -0.4407 +22895TIP3 H124077 0.786 8.475 0.495 0.3562 -0.2433 0.7309 +22895TIP3 H224078 0.889 8.579 0.532 0.2289 0.4188 -0.6912 +22896TIP3 OH224079 1.202 7.908 3.554 0.2688 0.1975 0.0350 +22896TIP3 H124080 1.271 7.846 3.530 -0.6097 -0.1287 -1.8581 +22896TIP3 H224081 1.137 7.854 3.600 1.1501 0.4727 1.6686 +22897TIP3 OH224082 8.652 5.925 1.299 -0.1499 0.2331 -0.1920 +22897TIP3 H124083 8.637 5.839 1.260 1.0684 -1.1108 2.0719 +22897TIP3 H224084 8.587 5.931 1.369 -0.6760 1.5018 -0.7536 +22898TIP3 OH224085 0.718 7.855 19.137 0.3305 0.1355 0.2360 +22898TIP3 H124086 0.635 7.857 19.089 0.4666 2.2753 -0.0123 +22898TIP3 H224087 0.693 7.833 19.227 -0.4018 -0.1516 -0.0301 +22899TIP3 OH224088 1.713 7.831 22.974 0.4073 -0.2738 -0.6434 +22899TIP3 H124089 1.699 7.921 22.946 0.2513 -0.1626 -0.2157 +22899TIP3 H224090 1.646 7.781 22.929 -1.1789 0.1932 1.0938 +22900TIP3 OH224091 3.617 9.160 20.466 -0.3930 0.3000 -0.1961 +22900TIP3 H124092 3.565 9.082 20.488 2.1589 -1.0364 1.7026 +22900TIP3 H224093 3.706 9.127 20.459 0.3742 2.6097 -2.5513 +22901TIP3 OH224094 9.239 9.647 1.304 -0.1832 0.0314 0.5693 +22901TIP3 H124095 9.255 9.567 1.253 0.7891 -0.5729 1.7918 +22901TIP3 H224096 9.265 9.718 1.245 0.9520 -0.6553 0.2069 +22902TIP3 OH224097 6.395 8.754 0.230 -0.1822 0.1901 0.3866 +22902TIP3 H124098 6.424 8.761 0.321 0.4124 0.1675 0.2027 +22902TIP3 H224099 6.422 8.836 0.189 3.0202 -1.2412 -0.7066 +22903TIP3 OH224100 1.398 11.482 1.077 -0.4401 -0.0334 0.4832 +22903TIP3 H124101 1.396 11.548 1.008 -0.1251 -0.3845 0.1350 +22903TIP3 H224102 1.397 11.533 1.158 -1.8514 0.3683 0.2556 +22904TIP3 OH224103 6.936 8.036 2.167 -0.0033 -0.3023 -0.0147 +22904TIP3 H124104 6.854 8.082 2.185 -0.7778 -1.7756 0.3911 +22904TIP3 H224105 6.964 8.070 2.082 -1.8675 -0.8648 -0.9106 +22905TIP3 OH224106 0.993 8.593 21.259 -0.5260 0.2912 -0.3980 +22905TIP3 H124107 1.035 8.568 21.176 1.6319 -0.1042 0.7498 +22905TIP3 H224108 0.960 8.681 21.243 -1.1733 -0.1881 -2.0012 +22906TIP3 OH224109 10.313 4.456 1.569 0.1325 -0.1177 -0.2904 +22906TIP3 H124110 10.222 4.466 1.596 0.7311 3.0469 0.9755 +22906TIP3 H224111 10.363 4.508 1.632 2.4428 1.1708 -2.9736 +22907TIP3 OH224112 1.800 8.677 20.943 0.0118 0.3363 -0.5247 +22907TIP3 H124113 1.709 8.706 20.935 -0.8355 -1.6509 0.9301 +22907TIP3 H224114 1.811 8.613 20.872 -0.2770 -0.6148 0.2656 +22908TIP3 OH224115 1.364 0.777 20.808 0.4112 -0.0781 -0.5145 +22908TIP3 H124116 1.278 0.795 20.845 -0.2030 -1.3289 -1.2383 +22908TIP3 H224117 1.426 0.788 20.880 -0.4780 -0.1411 0.2630 +22909TIP3 OH224118 6.652 3.051 19.791 0.0564 -0.1305 0.5106 +22909TIP3 H124119 6.681 2.976 19.738 -1.6803 0.4732 -1.4543 +22909TIP3 H224120 6.729 3.107 19.797 0.9246 -1.2997 0.5784 +22910TIP3 OH224121 5.908 9.479 3.263 0.3507 0.2567 0.1020 +22910TIP3 H124122 5.881 9.526 3.185 -0.2254 0.5130 0.4533 +22910TIP3 H224123 5.944 9.396 3.230 -1.1067 -0.2154 -0.3602 +22911TIP3 OH224124 1.343 10.865 21.741 0.0819 -0.1165 0.3312 +22911TIP3 H124125 1.340 10.948 21.695 0.7378 -1.2030 -1.8142 +22911TIP3 H224126 1.296 10.804 21.684 0.2803 -1.3786 1.4673 +22912TIP3 OH224127 5.880 0.214 1.651 -0.4102 -0.0221 0.2937 +22912TIP3 H124128 5.851 0.133 1.693 1.0630 -0.8580 -0.2215 +22912TIP3 H224129 5.919 0.186 1.569 0.2464 1.1995 0.1616 +22913TIP3 OH224130 2.388 5.653 23.387 -0.1899 0.2689 -0.4788 +22913TIP3 H124131 2.409 5.702 23.466 0.9248 -0.6924 -0.1672 +22913TIP3 H224132 2.471 5.616 23.357 -0.8318 -0.6100 -1.2684 +22914TIP3 OH224133 9.083 4.442 3.450 -0.1459 0.1268 -0.1895 +22914TIP3 H124134 9.026 4.410 3.521 -1.1682 0.1260 -0.9827 +22914TIP3 H224135 9.068 4.381 3.378 -0.1191 0.8826 -0.8425 +22915TIP3 OH224136 5.652 8.739 21.828 -0.0988 -0.4281 -0.1986 +22915TIP3 H124137 5.684 8.828 21.842 -0.2775 -0.4219 0.1735 +22915TIP3 H224138 5.560 8.742 21.856 0.3341 -1.1379 1.4382 +22916TIP3 OH224139 2.059 11.496 20.550 -0.6677 -0.0491 0.2670 +22916TIP3 H124140 2.051 11.493 20.454 1.3961 -2.7758 0.0577 +22916TIP3 H224141 2.099 11.412 20.573 0.5072 1.2259 3.3926 +22917TIP3 OH224142 2.529 4.898 22.115 -0.0162 0.4040 0.0764 +22917TIP3 H124143 2.518 4.815 22.068 0.4442 -0.5053 1.5210 +22917TIP3 H224144 2.624 4.907 22.126 -0.1123 0.6491 0.7487 +22918TIP3 OH224145 0.734 1.048 22.116 0.0070 -0.0811 0.2017 +22918TIP3 H124146 0.671 0.995 22.164 0.7400 -0.5352 0.7011 +22918TIP3 H224147 0.738 1.131 22.163 -0.8369 0.2767 -0.3380 +22919TIP3 OH224148 10.914 6.537 21.687 -0.2253 -0.6350 0.1027 +22919TIP3 H124149 10.944 6.469 21.626 -1.1919 -0.7568 -0.2508 +22919TIP3 H224150 10.939 6.504 21.774 0.4853 -0.8133 -0.1641 +22920TIP3 OH224151 6.407 7.910 3.259 0.2333 0.1675 0.7124 +22920TIP3 H124152 6.340 7.944 3.319 1.8519 3.9592 0.6577 +22920TIP3 H224153 6.487 7.906 3.312 0.8578 -0.1826 -0.2328 +22921TIP3 OH224154 2.005 6.185 22.669 -0.1558 -0.0439 -0.3764 +22921TIP3 H124155 1.964 6.114 22.718 -0.3158 0.6185 0.4674 +22921TIP3 H224156 2.099 6.167 22.674 -0.1173 0.3754 0.7763 +22922TIP3 OH224157 5.321 7.115 21.905 -0.5883 0.9985 0.0928 +22922TIP3 H124158 5.325 7.021 21.886 -0.4684 0.7019 1.4910 +22922TIP3 H224159 5.232 7.140 21.880 -0.9178 0.3152 0.5509 +22923TIP3 OH224160 0.330 1.553 23.025 0.2025 0.2412 0.3152 +22923TIP3 H124161 0.307 1.644 23.004 1.0470 0.3994 0.0541 +22923TIP3 H224162 0.250 1.503 23.005 -0.0890 0.8464 -0.0548 +22924TIP3 OH224163 9.889 10.906 8.137 -0.0342 0.0494 0.1764 +22924TIP3 H124164 9.848 10.991 8.157 1.6922 0.7736 0.8028 +22924TIP3 H224165 9.859 10.886 8.049 -1.1324 0.9051 0.3261 +22925TIP3 OH224166 5.884 9.505 23.037 -0.1409 -0.1899 -0.1006 +22925TIP3 H124167 5.935 9.555 22.974 0.0759 -0.0612 0.1751 +22925TIP3 H224168 5.851 9.430 22.986 -1.4356 0.8268 -0.8047 +22926TIP3 OH224169 1.563 1.908 3.219 0.2082 -0.2033 -0.2551 +22926TIP3 H124170 1.538 1.998 3.198 -0.8421 -0.6294 -0.9005 +22926TIP3 H224171 1.545 1.858 3.139 1.7687 -0.8265 -0.2650 +22927TIP3 OH224172 6.201 1.000 21.073 -0.1298 0.3164 -0.0618 +22927TIP3 H124173 6.107 1.021 21.073 -0.3682 -0.6770 0.5143 +22927TIP3 H224174 6.212 0.941 21.148 0.9760 0.4796 -0.0815 +22928TIP3 OH224175 8.887 3.443 20.515 0.0564 -0.0097 -0.2199 +22928TIP3 H124176 8.860 3.364 20.468 2.3084 0.0038 -1.7030 +22928TIP3 H224177 8.964 3.415 20.565 -0.2974 0.8057 0.8080 +22929TIP3 OH224178 10.636 0.874 22.787 0.3179 -0.5252 0.8792 +22929TIP3 H124179 10.624 0.802 22.726 1.2776 -0.8915 1.0924 +22929TIP3 H224180 10.656 0.831 22.871 2.6926 -0.0654 0.6345 +22930TIP3 OH224181 10.807 8.750 20.054 0.5674 -0.4235 0.1384 +22930TIP3 H124182 10.769 8.752 19.966 -0.0606 1.0214 0.4116 +22930TIP3 H224183 10.883 8.807 20.049 0.2708 0.0243 0.6389 +22931TIP3 OH224184 3.227 4.043 18.749 -0.4256 -0.2634 0.1924 +22931TIP3 H124185 3.244 3.975 18.684 -0.9013 -0.7734 0.5914 +22931TIP3 H224186 3.195 3.996 18.826 1.5244 0.1612 1.3594 +22932TIP3 OH224187 6.676 4.302 0.283 -0.2672 -0.1401 -0.2007 +22932TIP3 H124188 6.656 4.391 0.312 0.2840 -0.4127 1.1117 +22932TIP3 H224189 6.623 4.246 0.340 0.3845 -0.6865 -0.1152 +22933TIP3 OH224190 9.538 0.335 12.541 -0.2781 -0.2556 0.2927 +22933TIP3 H124191 9.507 0.369 12.625 -0.5177 -1.5038 0.7151 +22933TIP3 H224192 9.633 0.342 12.546 -0.1194 -2.4500 1.6364 +22934TIP3 OH224193 8.578 4.462 3.172 -0.0604 -0.4357 -0.0050 +22934TIP3 H124194 8.588 4.420 3.087 2.0289 -2.7191 1.2412 +22934TIP3 H224195 8.543 4.394 3.230 1.7061 -0.0088 1.6816 +22935TIP3 OH224196 9.490 0.289 0.113 -0.0576 0.3854 -0.1658 +22935TIP3 H124197 9.497 0.195 0.123 -1.6323 0.3573 0.9612 +22935TIP3 H224198 9.403 0.311 0.146 0.6177 2.3549 0.4605 +22936TIP3 OH224199 2.508 4.003 20.902 0.5064 -0.3080 0.7129 +22936TIP3 H124200 2.465 4.010 20.817 1.8225 0.0583 0.0534 +22936TIP3 H224201 2.437 4.010 20.966 -0.4114 0.1834 -0.3397 +22937TIP3 OH224202 7.974 1.081 7.953 -0.0564 0.1790 -0.5581 +22937TIP3 H124203 7.886 1.105 7.923 0.1939 -0.5886 -2.0501 +22937TIP3 H224204 7.968 0.987 7.971 0.4079 0.1598 -0.4974 +22938TIP3 OH224205 10.608 4.129 21.711 0.1430 -0.0039 0.4143 +22938TIP3 H124206 10.572 4.210 21.746 -0.2898 -1.1506 2.8734 +22938TIP3 H224207 10.533 4.071 21.701 0.6548 -0.7078 0.5205 +22939TIP3 OH224208 11.672 9.024 10.657 0.2122 0.3055 0.1903 +22939TIP3 H124209 11.580 9.037 10.634 -0.1931 -1.3502 0.7549 +22939TIP3 H224210 11.715 9.002 10.574 -0.1217 0.0140 0.0905 +22940TIP3 OH224211 5.067 10.637 20.698 0.5272 -0.1278 0.0801 +22940TIP3 H124212 5.160 10.617 20.687 0.1925 -0.5415 -2.6057 +22940TIP3 H224213 5.029 10.622 20.612 -2.0161 0.2555 1.0583 +22941TIP3 OH224214 4.857 1.244 20.457 -0.0192 0.1390 0.0025 +22941TIP3 H124215 4.926 1.238 20.391 1.0297 -0.7610 1.1587 +22941TIP3 H224216 4.845 1.155 20.489 0.8552 0.8018 2.3799 +22942TIP3 OH224217 11.093 0.871 22.041 0.4927 -0.0277 0.0034 +22942TIP3 H124218 11.021 0.852 21.980 1.2046 -0.6767 -0.6548 +22942TIP3 H224219 11.095 0.796 22.100 -0.7556 0.9933 1.4287 +22943TIP3 OH224220 1.280 0.273 22.111 -0.3468 0.0572 -0.6605 +22943TIP3 H124221 1.199 0.270 22.061 -0.8520 2.0356 -0.0384 +22943TIP3 H224222 1.346 0.301 22.048 0.2165 -2.8119 -1.4965 +22944TIP3 OH224223 4.409 5.411 20.085 0.5415 -0.4621 -0.3172 +22944TIP3 H124224 4.469 5.452 20.147 0.8507 -2.1002 0.5023 +22944TIP3 H224225 4.425 5.458 20.002 1.8626 0.1283 0.2446 +22945TIP3 OH224226 4.300 6.019 0.859 -0.3373 0.3219 0.0549 +22945TIP3 H124227 4.278 5.979 0.775 0.5179 1.1875 -0.6051 +22945TIP3 H224228 4.357 6.092 0.836 1.0941 -0.2893 1.5068 +22946TIP3 OH224229 4.877 5.918 9.908 0.1990 -0.2549 0.2239 +22946TIP3 H124230 4.838 5.890 9.991 -0.4618 -0.2772 -0.0931 +22946TIP3 H224231 4.922 5.841 9.875 -1.7860 -1.0518 -0.7551 +22947TIP3 OH224232 4.369 3.767 1.869 0.1024 0.4518 0.2962 +22947TIP3 H124233 4.283 3.796 1.838 -0.0332 -0.3686 -0.1180 +22947TIP3 H224234 4.350 3.709 1.943 0.2797 0.0032 -0.0055 +22948TIP3 OH224235 6.215 5.093 1.197 0.2489 0.1857 0.1621 +22948TIP3 H124236 6.285 5.145 1.236 0.8120 0.3222 -0.9959 +22948TIP3 H224237 6.229 5.101 1.102 0.4318 -2.1606 -0.0698 +22949TIP3 OH224238 7.563 6.062 20.116 0.2674 0.0945 -0.4984 +22949TIP3 H124239 7.573 6.148 20.076 1.2900 1.0034 1.5880 +22949TIP3 H224240 7.644 6.015 20.094 0.0473 -0.0742 -0.9720 +22950TIP3 OH224241 9.783 3.267 0.645 -0.3945 -0.6768 -0.0985 +22950TIP3 H124242 9.695 3.245 0.677 -0.5049 -2.2164 -1.3478 +22950TIP3 H224243 9.788 3.362 0.654 -0.8457 -0.8577 3.2327 +22951TIP3 OH224244 10.674 0.293 21.988 -0.2317 0.6532 -0.2267 +22951TIP3 H124245 10.718 0.243 22.058 0.2884 0.7731 -0.4631 +22951TIP3 H224246 10.681 0.237 21.911 -2.5944 -0.4059 0.2418 +22952TIP3 OH224247 8.025 10.613 1.745 0.2616 -0.5482 -0.1614 +22952TIP3 H124248 8.096 10.585 1.687 -0.8086 -2.0710 -0.8140 +22952TIP3 H224249 8.068 10.632 1.828 1.4316 -1.4930 -0.5185 +22953TIP3 OH224250 10.919 7.747 12.536 -0.1978 0.2494 0.2595 +22953TIP3 H124251 10.974 7.776 12.609 -0.2553 0.3091 0.2793 +22953TIP3 H224252 10.959 7.787 12.459 -0.2566 0.3537 0.2822 +22954TIP3 OH224253 10.867 10.390 14.714 -0.2874 -0.5789 -0.3060 +22954TIP3 H124254 10.942 10.449 14.724 -0.4766 -0.3172 -0.4111 +22954TIP3 H224255 10.864 10.341 14.796 -1.1240 0.7248 0.4967 +22955TIP3 OH224256 11.487 4.566 21.253 1.3105 -0.6173 -0.1229 +22955TIP3 H124257 11.576 4.581 21.286 1.7391 0.5488 -1.6639 +22955TIP3 H224258 11.489 4.599 21.163 -0.7753 -0.2863 -0.1036 +22956TIP3 OH224259 11.440 5.893 19.904 -0.1309 0.0570 0.2159 +22956TIP3 H124260 11.432 5.852 19.818 1.3189 2.5085 -1.2174 +22956TIP3 H224261 11.359 5.872 19.949 0.2920 -3.8589 -0.5018 +22957TIP3 OH224262 11.538 9.652 19.220 -0.2435 -0.1795 0.4438 +22957TIP3 H124263 11.543 9.648 19.315 -1.2826 -1.4913 0.4740 +22957TIP3 H224264 11.464 9.709 19.201 1.2043 1.7752 0.3436 +22958TIP3 OH224265 7.693 9.187 0.478 0.4268 -0.1485 0.0110 +22958TIP3 H124266 7.642 9.124 0.427 -0.1373 0.2448 0.0786 +22958TIP3 H224267 7.726 9.136 0.553 1.1349 -0.6884 -0.6541 +22959TIP3 OH224268 3.086 4.652 22.034 -0.3541 -0.4312 0.3097 +22959TIP3 H124269 3.027 4.578 22.052 -0.7543 -0.0458 0.5825 +22959TIP3 H224270 3.118 4.679 22.119 0.3522 -0.7393 0.1491 +22960TIP3 OH224271 6.812 1.013 22.165 0.8869 0.2378 0.0469 +22960TIP3 H124272 6.810 0.959 22.086 -0.5781 2.4945 -1.5962 +22960TIP3 H224273 6.731 0.992 22.210 0.0215 1.4055 -0.9028 +22961TIP3 OH224274 3.382 11.589 15.846 -0.1457 -0.8591 0.2777 +22961TIP3 H124275 3.386 11.591 15.941 -0.2539 -0.7274 0.2792 +22961TIP3 H224276 3.385 11.496 15.823 0.2952 -0.8749 0.3929 +22962TIP3 OH224277 7.518 1.845 19.822 -0.9360 -0.2713 -0.0104 +22962TIP3 H124278 7.602 1.807 19.850 -1.2378 -0.7739 0.2291 +22962TIP3 H224279 7.498 1.801 19.740 -1.1973 -0.5033 0.1757 +22963TIP3 OH224280 6.377 10.472 16.532 0.1606 0.0207 0.2926 +22963TIP3 H124281 6.322 10.409 16.579 1.3009 -0.6188 0.7940 +22963TIP3 H224282 6.314 10.527 16.486 -0.9434 -0.2589 1.3855 +22964TIP3 OH224283 4.327 4.263 0.913 0.1621 0.0355 0.0481 +22964TIP3 H124284 4.351 4.341 0.963 -1.7162 0.0215 1.0653 +22964TIP3 H224285 4.277 4.297 0.839 0.3924 -0.1307 -0.1839 +22965TIP3 OH224286 4.018 7.431 21.390 -0.4832 0.0003 -0.1326 +22965TIP3 H124287 4.087 7.367 21.407 -0.5029 0.2493 0.9429 +22965TIP3 H224288 3.937 7.382 21.398 -0.4510 -0.2570 -1.2384 +22966TIP3 OH224289 11.226 3.907 3.139 0.3052 0.3425 0.2110 +22966TIP3 H124290 11.235 3.971 3.209 -0.6170 1.4468 -0.6456 +22966TIP3 H224291 11.300 3.848 3.151 -0.3662 -0.0966 2.7068 +22967TIP3 OH224292 8.159 5.232 3.342 -0.1982 0.4323 0.2974 +22967TIP3 H124293 8.242 5.280 3.350 -0.6134 1.3747 -0.8610 +22967TIP3 H224294 8.113 5.250 3.424 0.2024 0.9654 0.4080 +22968TIP3 OH224295 10.260 5.901 19.179 0.1246 0.5014 0.5073 +22968TIP3 H124296 10.244 5.810 19.203 -2.1944 1.2192 2.0846 +22968TIP3 H224297 10.354 5.913 19.194 -0.0055 -0.9142 3.0963 +22969TIP3 OH224298 3.277 6.258 13.889 0.3093 -0.0112 -0.0894 +22969TIP3 H124299 3.372 6.274 13.883 0.4113 -0.2050 0.8431 +22969TIP3 H224300 3.239 6.345 13.898 0.2976 0.1481 -1.4383 +22970TIP3 OH224301 1.221 2.070 21.120 -0.8459 0.0397 -0.7017 +22970TIP3 H124302 1.253 2.159 21.104 0.7926 -0.1272 1.2438 +22970TIP3 H224303 1.163 2.079 21.195 -1.0551 -0.4658 -0.8009 +22971TIP3 OH224304 7.747 8.172 0.528 -0.1144 0.0854 -0.7438 +22971TIP3 H124305 7.815 8.201 0.468 -0.1908 -1.3388 -1.5535 +22971TIP3 H224306 7.679 8.136 0.472 -0.2802 -1.0936 0.1684 +22972TIP3 OH224307 7.143 10.421 3.186 0.0657 0.0190 0.4697 +22972TIP3 H124308 7.108 10.409 3.097 0.1501 -1.5461 0.6251 +22972TIP3 H224309 7.167 10.514 3.189 1.1010 -0.1194 -1.5314 +22973TIP3 OH224310 9.488 7.572 21.988 0.3311 -0.0752 -0.6169 +22973TIP3 H124311 9.468 7.662 22.016 1.2867 -0.1032 0.1904 +22973TIP3 H224312 9.404 7.539 21.954 -0.4237 0.6039 0.5024 +22974TIP3 OH224313 2.743 4.311 2.360 -0.0309 0.4302 -0.2707 +22974TIP3 H124314 2.796 4.301 2.439 -0.1918 0.7809 -0.1137 +22974TIP3 H224315 2.793 4.268 2.291 0.7417 1.2495 -0.2420 +22975TIP3 OH224316 4.519 0.311 21.101 -0.2358 -0.6431 -0.4297 +22975TIP3 H124317 4.610 0.284 21.094 -0.2480 -0.7264 -0.2857 +22975TIP3 H224318 4.469 0.238 21.063 -0.1494 0.2810 -2.4286 +22976TIP3 OH224319 4.776 5.433 20.148 -0.3708 0.6486 -0.5404 +22976TIP3 H124320 4.724 5.500 20.105 -0.5479 -0.4865 -2.2051 +22976TIP3 H224321 4.810 5.379 20.076 0.0813 -0.8058 0.7054 +22977TIP3 OH224322 5.640 4.521 9.867 0.4296 0.3603 -0.2768 +22977TIP3 H124323 5.680 4.508 9.953 -0.6817 1.3964 0.4275 +22977TIP3 H224324 5.692 4.590 9.827 0.6395 0.2273 -0.2388 +22978TIP3 OH224325 3.729 5.940 0.693 -0.4656 0.1601 -0.3288 +22978TIP3 H124326 3.704 5.919 0.783 -1.2625 -0.5143 -0.6946 +22978TIP3 H224327 3.721 6.036 0.687 -0.5675 0.1890 0.2635 +22979TIP3 OH224328 11.298 3.772 19.943 -0.1642 0.1984 -0.0086 +22979TIP3 H124329 11.237 3.841 19.971 -0.7287 -0.2731 -0.0639 +22979TIP3 H224330 11.265 3.744 19.857 0.2292 0.0524 -0.1143 +22980TIP3 OH224331 8.244 1.508 2.640 -0.2320 0.0145 -0.5236 +22980TIP3 H124332 8.149 1.496 2.634 -0.3496 -0.1784 1.2066 +22980TIP3 H224333 8.256 1.569 2.712 1.0085 -0.7013 -0.0978 +22981TIP3 OH224334 9.901 9.573 10.763 -0.0903 -0.2346 0.6337 +22981TIP3 H124335 9.976 9.585 10.821 -2.0088 1.9386 2.8653 +22981TIP3 H224336 9.843 9.513 10.811 -0.6030 -0.4618 -0.2403 +22982TIP3 OH224337 5.560 8.487 3.444 -0.3489 0.6295 -0.0935 +22982TIP3 H124338 5.465 8.478 3.441 -0.2781 -0.4949 0.4207 +22982TIP3 H224339 5.586 8.508 3.355 -0.9950 -0.0294 -0.4436 +22983TIP3 OH224340 11.315 0.277 21.285 -1.0361 0.1249 0.0988 +22983TIP3 H124341 11.275 0.284 21.198 1.6602 0.9977 -1.1890 +22983TIP3 H224342 11.390 0.336 21.281 0.4158 -1.4467 2.3006 +22984TIP3 OH224343 7.609 11.565 22.075 0.2942 -0.1008 0.1941 +22984TIP3 H124344 7.633 11.656 22.056 1.6913 -0.5149 -0.1887 +22984TIP3 H224345 7.625 11.554 22.168 -0.7199 0.2759 0.4188 +22985TIP3 OH224346 4.953 7.530 7.685 -0.0916 -0.2577 0.1299 +22985TIP3 H124347 4.886 7.483 7.735 0.9665 -0.4866 1.3896 +22985TIP3 H224348 4.919 7.619 7.677 -0.6209 -0.4076 0.6281 +22986TIP3 OH224349 3.558 3.902 2.396 -0.0128 -0.1803 0.7563 +22986TIP3 H124350 3.505 3.854 2.332 -0.8300 0.4544 0.9430 +22986TIP3 H224351 3.633 3.845 2.412 -0.2153 -0.7221 -0.1438 +22987TIP3 OH224352 5.979 2.077 20.386 0.1540 -0.2851 -0.2881 +22987TIP3 H124353 5.974 1.984 20.409 -0.5892 -0.4651 -1.1062 +22987TIP3 H224354 6.071 2.101 20.401 0.9922 -1.8104 -2.4797 +22988TIP3 OH224355 0.837 7.399 21.321 -0.7678 -0.0733 0.6140 +22988TIP3 H124356 0.912 7.414 21.378 1.8818 -0.7329 -2.4215 +22988TIP3 H224357 0.843 7.468 21.255 -1.2588 -1.6384 -1.1468 +22989TIP3 OH224358 0.673 1.823 1.973 -0.0701 0.0149 0.6463 +22989TIP3 H124359 0.625 1.769 1.910 0.8958 -2.3824 1.8045 +22989TIP3 H224360 0.633 1.802 2.058 0.7915 0.5797 1.2082 +22990TIP3 OH224361 1.740 4.885 12.527 -0.6903 -0.2507 -0.5731 +22990TIP3 H124362 1.751 4.973 12.490 0.6768 0.4823 1.3819 +22990TIP3 H224363 1.655 4.890 12.572 0.5887 1.0995 1.9081 +22991TIP3 OH224364 9.024 9.594 3.208 0.3107 0.5146 -0.4979 +22991TIP3 H124365 9.016 9.631 3.296 -1.9066 0.7816 -0.7381 +22991TIP3 H224366 9.104 9.541 3.210 0.5303 0.8604 1.5296 +22992TIP3 OH224367 6.556 4.809 2.523 -0.0827 -0.4735 0.1675 +22992TIP3 H124368 6.564 4.786 2.430 1.4364 -1.1186 0.4235 +22992TIP3 H224369 6.462 4.820 2.537 -0.5441 -2.4409 -0.9664 +22993TIP3 OH224370 10.005 10.533 2.999 -0.3930 0.5217 -0.6324 +22993TIP3 H124371 10.087 10.505 2.957 0.1519 -0.2522 0.8837 +22993TIP3 H224372 9.958 10.451 3.016 -0.0449 0.6838 1.3347 +22994TIP3 OH224373 4.915 4.723 22.271 0.0765 -1.4429 0.3511 +22994TIP3 H124374 4.992 4.676 22.236 0.7426 0.3220 -0.6778 +22994TIP3 H224375 4.870 4.756 22.193 -0.7624 -0.9610 1.0293 +22995TIP3 OH224376 4.423 8.486 10.258 -0.3734 -0.2620 -0.3610 +22995TIP3 H124377 4.482 8.511 10.187 -2.2238 1.7527 -1.2864 +22995TIP3 H224378 4.474 8.501 10.338 0.8259 0.0072 -1.1551 +22996TIP3 OH224379 8.642 6.438 1.657 -0.1476 -0.3988 0.3119 +22996TIP3 H124380 8.634 6.362 1.599 -0.2883 -0.5405 0.5117 +22996TIP3 H224381 8.573 6.497 1.629 -1.8432 -1.5077 1.8612 +22997TIP3 OH224382 11.661 1.940 9.834 -0.2238 0.2831 -0.2206 +22997TIP3 H124383 11.674 1.850 9.802 2.6690 0.2572 0.7439 +22997TIP3 H224384 11.609 1.930 9.914 -2.5232 -0.1617 -1.6596 +22998TIP3 OH224385 1.836 11.033 3.013 0.4644 -0.3850 -0.3866 +22998TIP3 H124386 1.741 11.021 3.015 0.4448 -0.1892 -0.1374 +22998TIP3 H224387 1.868 10.957 2.965 0.2048 -0.6032 -0.2211 +22999TIP3 OH224388 1.262 8.754 21.379 -0.0775 -0.3120 -0.3158 +22999TIP3 H124389 1.281 8.669 21.419 0.9487 0.5478 1.1106 +22999TIP3 H224390 1.239 8.733 21.288 -0.9758 -2.2027 0.2887 +23000TIP3 OH224391 7.603 9.302 22.659 -0.3165 0.0433 -0.0883 +23000TIP3 H124392 7.571 9.331 22.574 -1.2544 1.9731 0.8670 +23000TIP3 H224393 7.698 9.296 22.648 -0.3856 0.6599 -1.1546 +23001TIP3 OH224394 1.822 0.489 8.472 0.3324 -0.0809 -0.1128 +23001TIP3 H124395 1.871 0.449 8.400 -0.3142 -2.8954 0.8708 +23001TIP3 H224396 1.869 0.462 8.551 -0.6592 0.3751 0.6545 +23002TIP3 OH224397 6.668 3.669 13.515 0.0743 0.1214 -0.8318 +23002TIP3 H124398 6.668 3.762 13.493 0.6002 0.2358 -0.3564 +23002TIP3 H224399 6.627 3.627 13.440 0.8440 0.6257 -1.5585 +23003TIP3 OH224400 9.640 4.071 0.178 -0.7223 0.3415 0.6028 +23003TIP3 H124401 9.558 4.066 0.129 -0.8123 1.0468 0.6624 +23003TIP3 H224402 9.628 4.147 0.235 -0.0732 0.3790 0.6910 +23004TIP3 OH224403 0.036 8.105 21.427 -0.5456 -0.0151 -0.8996 +23004TIP3 H124404 -0.000 8.048 21.494 2.5262 -0.6532 0.3721 +23004TIP3 H224405 0.001 8.070 21.345 -2.1924 -0.9315 0.1193 +23005TIP3 OH224406 8.667 9.527 8.592 0.0982 0.1479 0.4558 +23005TIP3 H124407 8.755 9.551 8.623 0.4516 1.1594 -1.2218 +23005TIP3 H224408 8.635 9.464 8.657 0.4680 2.6568 3.2973 +23006TIP3 OH224409 1.472 9.396 4.086 -0.2349 -0.2897 0.4544 +23006TIP3 H124410 1.505 9.320 4.135 1.7681 -0.5999 -1.2410 +23006TIP3 H224411 1.521 9.470 4.121 0.2976 -0.3258 -0.1963 +23007TIP3 OH224412 7.291 3.868 20.341 -0.0479 0.3349 -0.0202 +23007TIP3 H124413 7.231 3.907 20.278 -1.0659 -1.5451 -0.2879 +23007TIP3 H224414 7.365 3.929 20.345 0.2377 0.3597 -3.3076 +23008TIP3 OH224415 10.040 9.817 22.358 -0.1439 0.2122 -0.0478 +23008TIP3 H124416 10.124 9.774 22.343 -0.8184 -1.6514 1.1729 +23008TIP3 H224417 9.985 9.789 22.284 0.0233 0.6985 -0.3624 +23009TIP3 OH224418 5.749 1.824 20.988 0.0193 -0.4111 -0.0039 +23009TIP3 H124419 5.720 1.752 20.932 -0.3181 -1.2670 1.2527 +23009TIP3 H224420 5.818 1.787 21.043 -0.4006 0.1225 0.9066 +23010TIP3 OH224421 5.734 1.992 9.601 0.2368 0.0755 0.0863 +23010TIP3 H124422 5.641 1.972 9.591 0.7083 -1.3187 -2.1869 +23010TIP3 H224423 5.752 2.055 9.531 1.0103 0.3589 0.5278 +23011TIP3 OH224424 3.230 1.778 20.127 -0.2704 -0.3348 0.4466 +23011TIP3 H124425 3.189 1.694 20.147 0.8008 -0.8589 0.5367 +23011TIP3 H224426 3.213 1.833 20.203 0.4016 -1.0144 1.1009 +23012TIP3 OH224427 2.807 9.554 0.700 0.1668 0.6069 0.1844 +23012TIP3 H124428 2.822 9.524 0.789 -0.9562 2.5356 1.0968 +23012TIP3 H224429 2.724 9.601 0.705 -0.2763 0.1502 -2.0494 +23013TIP3 OH224430 11.578 4.390 12.704 -0.8483 0.0959 0.3256 +23013TIP3 H124431 11.508 4.454 12.717 -2.3780 -1.3765 -0.1991 +23013TIP3 H224432 11.573 4.333 12.781 -0.1989 -0.0088 0.2948 +23014TIP3 OH224433 10.373 11.008 14.112 0.6313 0.8034 0.0459 +23014TIP3 H124434 10.465 10.981 14.116 1.2551 2.8914 1.2499 +23014TIP3 H224435 10.350 10.996 14.020 1.9972 -0.0541 -0.2299 +23015TIP3 OH224436 6.893 4.497 5.485 0.1669 -0.0162 -0.1131 +23015TIP3 H124437 6.811 4.470 5.445 -0.9138 2.8126 -0.0235 +23015TIP3 H224438 6.955 4.503 5.412 -1.1148 2.6514 -1.1192 +23016TIP3 OH224439 5.605 9.000 22.294 -0.4992 0.1736 -0.7691 +23016TIP3 H124440 5.591 9.092 22.274 0.8118 0.5124 -0.2311 +23016TIP3 H224441 5.619 8.959 22.209 0.7824 0.8232 -0.8869 +23017TIP3 OH224442 9.189 4.737 0.215 -0.2321 0.0593 0.0993 +23017TIP3 H124443 9.230 4.823 0.223 -1.2606 0.4777 1.3185 +23017TIP3 H224444 9.261 4.678 0.194 0.7842 0.9628 0.8987 +23018TIP3 OH224445 10.427 10.994 19.681 -0.7044 0.1875 0.4899 +23018TIP3 H124446 10.371 11.061 19.642 0.6647 0.2568 -1.5058 +23018TIP3 H224447 10.495 11.043 19.728 0.9343 0.3286 -1.8791 +23019TIP3 OH224448 6.146 0.786 1.225 -0.3424 0.2418 0.0863 +23019TIP3 H124449 6.169 0.695 1.245 -1.1796 0.1526 0.6804 +23019TIP3 H224450 6.167 0.797 1.133 0.3434 -0.3708 0.1600 +23020TIP3 OH224451 11.063 7.546 9.684 0.2727 -0.1173 -0.0769 +23020TIP3 H124452 11.145 7.517 9.645 0.1192 -1.1207 0.3071 +23020TIP3 H224453 10.996 7.518 9.621 0.2864 1.9418 -1.0812 +23021TIP3 OH224454 8.151 7.525 20.800 -0.3973 -0.1220 0.5448 +23021TIP3 H124455 8.213 7.479 20.856 -0.2072 0.3316 0.7099 +23021TIP3 H224456 8.177 7.617 20.805 -0.5739 -0.0349 -0.0321 +23022TIP3 OH224457 5.127 4.735 8.778 -0.0171 -0.2263 0.6035 +23022TIP3 H124458 5.186 4.698 8.712 -1.6144 -1.7417 -0.0360 +23022TIP3 H224459 5.142 4.682 8.856 -0.4530 -0.5426 0.4727 +23023TIP3 OH224460 3.678 11.149 22.671 0.0046 -0.0002 -0.0745 +23023TIP3 H124461 3.742 11.133 22.740 -0.6011 -0.5013 0.3797 +23023TIP3 H224462 3.657 11.242 22.679 -0.9559 -0.2960 1.2184 +23024TIP3 OH224463 4.557 5.016 12.216 0.7415 0.0997 -0.0335 +23024TIP3 H124464 4.651 5.014 12.236 1.0461 4.7895 0.1221 +23024TIP3 H224465 4.552 5.058 12.130 -1.2460 0.4392 0.2000 +23025TIP3 OH224466 5.527 2.506 1.283 -0.6374 -0.0521 -1.0002 +23025TIP3 H124467 5.582 2.551 1.219 1.1817 1.8069 1.6500 +23025TIP3 H224468 5.586 2.445 1.327 -1.6325 -0.6727 -0.4836 +23026TIP3 OH224469 3.733 10.558 21.217 0.1154 0.1153 -0.6132 +23026TIP3 H124470 3.815 10.522 21.251 0.3459 -1.4383 -2.5735 +23026TIP3 H224471 3.683 10.582 21.294 1.5283 -1.0100 0.7152 +23027TIP3 OH224472 0.268 4.090 20.073 -0.2384 -0.2711 0.0521 +23027TIP3 H124473 0.224 4.025 20.018 1.3086 -1.7445 0.4736 +23027TIP3 H224474 0.362 4.074 20.059 0.2130 -0.2044 2.4887 +23028TIP3 OH224475 6.799 7.065 11.062 0.6668 0.9029 0.1904 +23028TIP3 H124476 6.792 6.989 11.120 0.6968 -0.1471 -1.1397 +23028TIP3 H224477 6.838 7.133 11.117 -1.4128 0.6915 2.0638 +23029TIP3 OH224478 3.959 8.489 21.724 0.4259 -0.0852 -0.2716 +23029TIP3 H124479 3.882 8.467 21.671 -0.1158 -0.9487 0.8421 +23029TIP3 H224480 3.970 8.584 21.713 -2.1854 0.4865 1.3168 +23030TIP3 OH224481 10.133 11.002 12.016 0.4228 0.3658 0.6139 +23030TIP3 H124482 10.147 11.031 12.106 -0.6200 0.2350 0.8293 +23030TIP3 H224483 10.038 11.007 12.004 0.4988 -0.2055 -0.2806 +23031TIP3 OH224484 6.667 5.308 1.106 0.6738 -0.6563 0.8142 +23031TIP3 H124485 6.669 5.395 1.067 0.9422 -0.8293 0.4426 +23031TIP3 H224486 6.737 5.309 1.171 1.1590 -0.8377 0.2950 +23032TIP3 OH224487 9.485 0.235 13.477 -0.6136 0.3104 0.7902 +23032TIP3 H124488 9.441 0.256 13.395 -0.8742 0.9027 1.0735 +23032TIP3 H224489 9.440 0.156 13.508 1.5782 -1.8697 -1.1788 +23033TIP3 OH224490 5.191 10.723 23.545 0.0438 0.3341 -0.4415 +23033TIP3 H124491 5.222 10.710 23.456 0.5213 0.8409 -0.3503 +23033TIP3 H224492 5.109 10.772 23.535 -0.9887 -1.3452 -0.7022 +23034TIP3 OH224493 8.921 5.187 0.432 -0.0368 -0.2360 -0.1187 +23034TIP3 H124494 9.016 5.189 0.427 -0.0465 1.0775 0.0383 +23034TIP3 H224495 8.901 5.206 0.524 -0.4759 0.4120 -0.3470 +23035TIP3 OH224496 5.209 2.826 1.746 -0.2537 -0.1374 0.0424 +23035TIP3 H124497 5.296 2.865 1.758 -0.8696 1.1991 0.3607 +23035TIP3 H224498 5.154 2.899 1.717 -1.0717 -1.1637 -1.0648 +23036TIP3 OH224499 4.141 7.091 4.108 1.1778 -0.1707 -0.3321 +23036TIP3 H124500 4.136 7.166 4.049 0.4312 -0.4237 -0.6000 +23036TIP3 H224501 4.199 7.120 4.179 -0.9431 1.5328 0.8005 +23037TIP3 OH224502 7.826 11.524 2.644 0.0089 -0.1175 -0.5722 +23037TIP3 H124503 7.798 11.567 2.563 3.0197 0.2865 -1.5376 +23037TIP3 H224504 7.857 11.596 2.699 0.5354 -0.6186 -0.2034 +23038TIP3 OH224505 3.744 9.975 2.316 -0.0759 0.6615 -0.8509 +23038TIP3 H124506 3.806 10.030 2.268 1.1746 0.9219 0.9369 +23038TIP3 H224507 3.772 9.983 2.408 -1.5012 -0.8818 -0.2378 +23039TIP3 OH224508 8.994 6.659 0.757 -0.1952 -0.5459 0.3696 +23039TIP3 H124509 8.957 6.697 0.678 0.5602 -2.4171 -0.9531 +23039TIP3 H224510 8.919 6.646 0.815 -0.7178 1.0991 0.1169 +23040TIP3 OH224511 6.391 4.870 23.402 -0.3403 0.0029 0.0998 +23040TIP3 H124512 6.465 4.817 23.372 0.3523 1.2979 -0.5554 +23040TIP3 H224513 6.345 4.813 23.463 1.7105 -0.5488 1.2581 +23041TIP3 OH224514 4.393 11.457 0.756 0.4624 0.3656 0.1549 +23041TIP3 H124515 4.390 11.490 0.845 -0.1402 -0.6293 0.5270 +23041TIP3 H224516 4.346 11.373 0.760 -1.9780 1.5192 -1.5974 +23042TIP3 OH224517 4.496 1.518 1.044 0.2688 0.2151 -0.4042 +23042TIP3 H124518 4.584 1.552 1.027 -0.3390 1.4426 -1.2175 +23042TIP3 H224519 4.441 1.596 1.047 -1.2519 -0.6837 -2.6506 +23043TIP3 OH224520 2.280 9.437 22.935 0.0215 -0.4923 0.4246 +23043TIP3 H124521 2.288 9.532 22.926 -0.6485 -0.0315 3.3858 +23043TIP3 H224522 2.370 9.406 22.943 0.1916 0.1786 1.2880 +23044TIP3 OH224523 0.106 8.993 20.197 0.0998 -0.1658 -0.4337 +23044TIP3 H124524 0.070 9.056 20.259 0.3552 0.3312 -0.7877 +23044TIP3 H224525 0.034 8.931 20.182 -0.1365 0.0124 -0.0551 +23045TIP3 OH224526 2.010 4.070 22.486 -0.7809 0.1324 0.7586 +23045TIP3 H124527 2.053 4.058 22.571 0.8446 0.1439 -0.0282 +23045TIP3 H224528 1.919 4.089 22.508 -0.1930 1.1520 2.5450 +23046TIP3 OH224529 2.990 9.916 13.032 -0.1613 -0.0447 -0.2219 +23046TIP3 H124530 3.015 9.899 12.941 -0.6749 0.5955 -0.4889 +23046TIP3 H224531 3.063 9.965 13.068 0.5775 -1.3184 0.0645 +23047TIP3 OH224532 2.719 3.666 8.175 -0.0153 0.3591 0.0443 +23047TIP3 H124533 2.711 3.695 8.084 -0.1072 0.6101 0.1315 +23047TIP3 H224534 2.795 3.606 8.175 -0.0214 0.3511 -0.1968 +23048TIP3 OH224535 5.058 6.878 22.695 0.6026 0.3085 -0.2930 +23048TIP3 H124536 5.082 6.835 22.777 0.9591 -0.1802 -0.6499 +23048TIP3 H224537 5.027 6.965 22.722 -0.6502 -0.3586 0.4671 +23049TIP3 OH224538 4.516 6.332 1.207 -0.6756 -0.2175 0.1060 +23049TIP3 H124539 4.477 6.254 1.246 -0.3242 -1.2484 -1.5462 +23049TIP3 H224540 4.534 6.390 1.282 -2.1873 -1.1361 1.2157 +23050TIP3 OH224541 8.506 4.475 4.019 -0.2652 -0.2141 -0.1518 +23050TIP3 H124542 8.414 4.463 4.044 -0.0251 -0.4937 0.6061 +23050TIP3 H224543 8.518 4.570 4.016 0.8137 0.1096 5.2136 +23051TIP3 OH224544 10.073 4.646 19.300 0.6567 -0.2070 0.4363 +23051TIP3 H124545 10.039 4.719 19.248 -0.5539 -1.8722 -1.2511 +23051TIP3 H224546 10.001 4.622 19.358 0.9346 -0.2628 0.7598 +23052TIP3 OH224547 5.153 4.564 20.233 -0.1743 -0.5539 -0.1397 +23052TIP3 H124548 5.083 4.602 20.180 -1.8301 -1.4328 1.2920 +23052TIP3 H224549 5.122 4.475 20.252 1.1915 -0.8471 0.8255 +23053TIP3 OH224550 10.004 2.515 22.215 0.6055 -0.2814 0.2973 +23053TIP3 H124551 9.996 2.549 22.126 1.1881 0.4619 0.5090 +23053TIP3 H224552 9.963 2.582 22.270 -1.0663 -1.4120 0.4909 +23054TIP3 OH224553 8.513 0.626 21.505 -0.1222 -0.3647 -0.2861 +23054TIP3 H124554 8.471 0.545 21.478 -0.6927 -0.1702 -0.0142 +23054TIP3 H224555 8.536 0.612 21.597 -0.2753 -0.2046 -0.2202 +23055TIP3 OH224556 5.945 10.072 0.365 -0.1142 -0.4573 -0.1611 +23055TIP3 H124557 5.870 10.020 0.397 -0.4193 0.1099 0.0614 +23055TIP3 H224558 5.905 10.148 0.324 0.3467 -0.1086 0.0332 +23056TIP3 OH224559 3.843 0.497 20.337 0.2743 -0.0336 0.7267 +23056TIP3 H124560 3.861 0.538 20.422 -0.6772 -0.0307 0.9351 +23056TIP3 H224561 3.859 0.404 20.352 3.6600 0.2745 -0.0722 +23057TIP3 OH224562 8.507 3.816 8.828 -0.3245 0.1325 0.0474 +23057TIP3 H124563 8.590 3.864 8.837 0.1976 -0.8292 0.5920 +23057TIP3 H224564 8.530 3.737 8.781 -0.9884 -0.0465 0.0155 +23058TIP3 OH224565 -0.011 7.793 10.580 -0.1024 -0.1386 -0.3298 +23058TIP3 H124566 0.021 7.734 10.648 -2.2904 -1.8210 -0.6705 +23058TIP3 H224567 0.051 7.783 10.508 1.5587 0.7559 0.8910 +23059TIP3 OH224568 11.020 2.101 0.183 0.1916 -0.5199 0.1854 +23059TIP3 H124569 10.924 2.104 0.185 0.2155 0.6780 1.7745 +23059TIP3 H224570 11.045 2.168 0.119 -0.0272 -0.7229 -0.1141 +23060TIP3 OH224571 2.095 7.272 4.213 -0.0158 0.3586 -0.3311 +23060TIP3 H124572 2.056 7.355 4.241 -0.4828 0.1096 -0.2408 +23060TIP3 H224573 2.059 7.258 4.125 -0.7977 -0.2970 0.0871 +23061TIP3 OH224574 9.039 4.644 1.340 0.3393 -0.2857 -0.6147 +23061TIP3 H124575 9.131 4.668 1.344 0.8529 -1.9757 -1.3730 +23061TIP3 H224576 9.036 4.554 1.375 -1.2719 0.3111 0.9488 +23062TIP3 OH224577 9.768 8.573 1.374 -0.3394 -0.3567 0.1970 +23062TIP3 H124578 9.785 8.546 1.464 -0.8613 -2.6093 -0.3246 +23062TIP3 H224579 9.722 8.499 1.335 -0.2331 0.6169 -1.8995 +23063TIP3 OH224580 11.100 0.634 8.949 0.2064 0.0636 0.1103 +23063TIP3 H124581 11.052 0.631 9.031 0.1936 0.1951 0.1076 +23063TIP3 H224582 11.068 0.712 8.905 0.3256 0.0781 0.0487 +23064TIP3 OH224583 7.468 1.314 22.319 -0.0291 -0.6328 -0.1158 +23064TIP3 H124584 7.459 1.409 22.312 -0.9262 -0.5317 1.7226 +23064TIP3 H224585 7.562 1.300 22.333 -0.0083 0.0759 0.5077 +23065TIP3 OH224586 6.179 1.986 18.515 -0.1075 0.8618 -0.1044 +23065TIP3 H124587 6.176 1.893 18.541 1.9030 0.6867 -0.3092 +23065TIP3 H224588 6.264 2.016 18.547 -1.1657 2.9498 0.8699 +23066TIP3 OH224589 5.949 7.413 23.472 -0.0550 0.4599 0.3304 +23066TIP3 H124590 5.955 7.358 23.550 -1.6712 0.5199 0.5210 +23066TIP3 H224591 5.857 7.408 23.446 -0.2043 2.8626 0.2185 +23067TIP3 OH224592 3.064 0.731 1.179 -0.1713 0.2047 0.1669 +23067TIP3 H124593 3.147 0.773 1.156 2.0342 -1.9307 3.3535 +23067TIP3 H224594 3.063 0.650 1.128 -0.3984 0.3638 -0.0757 +23068TIP3 OH224595 7.404 9.914 2.058 -0.3477 0.1099 0.1972 +23068TIP3 H124596 7.499 9.906 2.070 -0.2220 1.6937 0.4123 +23068TIP3 H224597 7.387 10.008 2.065 -1.9208 -0.1470 0.0237 +23069TIP3 OH224598 7.289 5.780 20.362 0.3147 -0.3986 0.3997 +23069TIP3 H124599 7.357 5.848 20.370 -1.0942 0.8835 2.4875 +23069TIP3 H224600 7.207 5.828 20.367 -0.7430 -2.1622 0.5907 +23070TIP3 OH224601 3.436 7.611 21.036 0.1121 0.2352 0.0511 +23070TIP3 H124602 3.405 7.548 21.101 1.0558 0.4811 0.7636 +23070TIP3 H224603 3.507 7.565 20.991 -0.2007 0.2511 -0.4570 +23071TIP3 OH224604 8.695 0.836 21.797 0.1651 -0.3669 0.2597 +23071TIP3 H124605 8.757 0.894 21.841 1.9443 -1.8073 -0.2233 +23071TIP3 H224606 8.705 0.856 21.704 -1.8217 0.9667 0.2549 +23072TIP3 OH224607 8.688 8.972 2.913 -0.5406 -0.0721 -0.4125 +23072TIP3 H124608 8.604 8.959 2.956 -1.1196 0.7793 -1.2502 +23072TIP3 H224609 8.694 9.067 2.900 -0.0648 -0.2389 -1.5709 +23073TIP3 OH224610 6.233 4.102 14.817 0.5046 -0.3496 -0.1160 +23073TIP3 H124611 6.157 4.050 14.842 0.3587 -0.2903 -0.4258 +23073TIP3 H224612 6.278 4.120 14.900 1.4826 -2.3702 -0.1669 +23074TIP3 OH224613 5.433 2.101 22.433 -0.2161 -0.1837 0.0715 +23074TIP3 H124614 5.507 2.162 22.436 0.0663 -0.5432 1.4044 +23074TIP3 H224615 5.408 2.090 22.525 -0.4807 -1.7972 -0.1561 +23075TIP3 OH224616 0.647 7.866 1.261 0.4991 -0.1589 0.1401 +23075TIP3 H124617 0.562 7.909 1.270 -0.0086 -0.9877 -0.5739 +23075TIP3 H224618 0.684 7.868 1.350 0.0791 0.8865 0.3071 +23076TIP3 OH224619 5.210 2.267 21.705 -0.0690 0.3297 -0.0590 +23076TIP3 H124620 5.169 2.181 21.715 0.5770 0.0920 0.6435 +23076TIP3 H224621 5.137 2.327 21.687 -0.7064 -0.1208 0.9588 +23077TIP3 OH224622 8.672 4.968 22.553 -0.2032 -0.6210 -0.7613 +23077TIP3 H124623 8.741 5.011 22.603 1.2019 0.5627 -3.4950 +23077TIP3 H224624 8.678 4.876 22.576 0.9301 -0.2377 0.5651 +23078TIP3 OH224625 0.676 9.028 21.287 0.2771 0.5941 0.0945 +23078TIP3 H124626 0.586 9.033 21.254 0.3417 -0.6455 -0.3225 +23078TIP3 H224627 0.702 9.119 21.301 -0.2457 1.1091 -1.9969 +23079TIP3 OH224628 4.399 7.758 4.251 0.3490 0.5410 -0.4262 +23079TIP3 H124629 4.418 7.843 4.212 -1.5463 1.5075 0.6208 +23079TIP3 H224630 4.460 7.751 4.325 -0.7707 1.9277 0.6818 +23080TIP3 OH224631 2.871 4.625 2.686 0.3036 0.0899 0.3558 +23080TIP3 H124632 2.791 4.674 2.670 0.1241 0.2948 1.7743 +23080TIP3 H224633 2.937 4.669 2.633 -0.3613 0.3566 -0.2708 +23081TIP3 OH224634 0.874 7.382 22.430 0.0740 -0.6405 -0.5902 +23081TIP3 H124635 0.862 7.406 22.339 -1.5801 -1.8199 -0.7323 +23081TIP3 H224636 0.785 7.378 22.466 0.7155 0.6075 1.3051 +23082TIP3 OH224637 9.609 1.746 20.342 0.3414 0.4698 0.6648 +23082TIP3 H124638 9.555 1.752 20.422 0.6126 -1.4286 1.0239 +23082TIP3 H224639 9.585 1.662 20.303 -1.6639 2.3576 -2.6930 +23083TIP3 OH224640 3.877 5.137 0.444 -0.5765 -0.7348 0.7261 +23083TIP3 H124641 3.902 5.074 0.376 0.1967 0.6876 -0.3761 +23083TIP3 H224642 3.948 5.133 0.508 2.1964 2.3843 -1.7696 +23084TIP3 OH224643 1.981 3.339 21.471 0.1735 0.1832 0.6688 +23084TIP3 H124644 1.892 3.321 21.440 0.4806 0.2784 -0.3072 +23084TIP3 H224645 1.973 3.424 21.515 0.1312 1.2304 -1.2065 +23085TIP3 OH224646 5.300 1.854 23.233 0.5110 -0.2315 -0.0968 +23085TIP3 H124647 5.335 1.809 23.156 0.8648 0.5761 -0.4272 +23085TIP3 H224648 5.207 1.835 23.233 0.5113 -0.2333 -0.7267 +23086TIP3 OH224649 4.498 10.309 23.324 -0.1773 -0.0152 0.6175 +23086TIP3 H124650 4.551 10.229 23.325 -0.1134 0.0280 1.1197 +23086TIP3 H224651 4.437 10.297 23.251 -0.1351 -0.4989 0.6582 +23087TIP3 OH224652 4.970 3.614 23.384 -0.1465 1.1792 0.0165 +23087TIP3 H124653 5.011 3.700 23.387 0.0700 1.0814 -0.1212 +23087TIP3 H224654 4.966 3.593 23.291 1.0038 0.4669 0.1117 +23088TIP3 OH224655 0.357 5.402 21.249 -0.4622 0.0521 -0.3173 +23088TIP3 H124656 0.321 5.489 21.229 -0.8821 -0.2869 -1.0739 +23088TIP3 H224657 0.281 5.349 21.271 -0.3355 -0.4232 -1.0015 +23089TIP3 OH224658 9.615 5.823 21.316 0.3922 -0.1378 0.2170 +23089TIP3 H124659 9.613 5.786 21.404 0.2189 -0.0567 0.2475 +23089TIP3 H224660 9.523 5.839 21.295 0.4877 0.6287 0.3500 +23090TIP3 OH224661 9.016 6.940 20.695 -0.3346 0.2409 -0.5047 +23090TIP3 H124662 9.071 6.903 20.764 1.0860 1.8028 -0.7335 +23090TIP3 H224663 8.937 6.968 20.739 -1.1284 -2.2567 -0.1942 +23091TIP3 OH224664 11.543 0.831 1.791 -0.1552 0.0438 0.1861 +23091TIP3 H124665 11.593 0.778 1.854 0.3279 0.6363 0.3123 +23091TIP3 H224666 11.606 0.897 1.760 -0.0289 -0.9151 -1.7844 +23092TIP3 OH224667 6.477 11.043 3.172 0.1037 -0.0206 -0.1083 +23092TIP3 H124668 6.570 11.059 3.156 0.3658 -0.2016 1.1325 +23092TIP3 H224669 6.432 11.095 3.106 1.0925 -0.3248 -1.0495 +23093TIP3 OH224670 0.973 3.047 20.520 0.2741 -0.0138 -0.1791 +23093TIP3 H124671 1.022 2.972 20.485 0.0292 -0.1887 -0.1563 +23093TIP3 H224672 0.980 3.037 20.615 -0.7496 -0.6829 -0.1578 +23094TIP3 OH224673 9.674 0.741 13.276 0.1757 -0.0100 -0.2093 +23094TIP3 H124674 9.630 0.688 13.342 1.9843 -0.3785 0.7502 +23094TIP3 H224675 9.679 0.684 13.199 -0.4890 -0.1661 -0.1413 +23095TIP3 OH224676 2.626 2.635 1.187 -0.6016 0.2236 -0.4165 +23095TIP3 H124677 2.536 2.667 1.187 -0.3141 1.0610 -0.0928 +23095TIP3 H224678 2.678 2.709 1.156 -0.2241 -0.8883 -2.6157 +23096TIP3 OH224679 8.875 9.015 20.343 -0.4291 -0.1756 0.4534 +23096TIP3 H124680 8.874 9.014 20.247 -1.6502 -2.7935 0.4084 +23096TIP3 H224681 8.956 8.969 20.366 0.3810 1.3382 0.7391 +23097TIP3 OH224682 3.686 1.607 2.845 -0.2204 0.0446 -0.0118 +23097TIP3 H124683 3.748 1.535 2.856 -0.4151 -0.1580 -0.2513 +23097TIP3 H224684 3.735 1.673 2.795 1.4695 1.9248 3.7052 +23098TIP3 OH224685 7.501 0.836 22.482 0.1937 0.3931 0.3904 +23098TIP3 H124686 7.494 0.879 22.567 -0.1423 0.3444 0.3889 +23098TIP3 H224687 7.478 0.745 22.499 -2.8761 0.9412 -0.2564 +23099TIP3 OH224688 7.507 0.715 14.969 0.1873 0.0443 0.4143 +23099TIP3 H124689 7.509 0.676 15.056 -0.1241 1.4797 1.1070 +23099TIP3 H224690 7.490 0.808 14.985 0.6355 0.4314 -1.1544 +23100TIP3 OH224691 3.371 8.323 19.852 -0.0666 -0.1605 -0.4029 +23100TIP3 H124692 3.437 8.378 19.893 0.2242 1.3138 -2.6242 +23100TIP3 H224693 3.298 8.383 19.833 -1.5488 -1.4797 0.8344 +23101TIP3 OH224694 7.680 6.855 15.894 0.2152 0.6678 0.3098 +23101TIP3 H124695 7.765 6.827 15.860 1.1151 2.0952 1.2530 +23101TIP3 H224696 7.702 6.915 15.966 -1.5982 0.3964 1.1502 +23102TIP3 OH224697 1.311 5.971 22.791 0.0591 0.6188 -0.1615 +23102TIP3 H124698 1.320 5.976 22.696 0.4704 1.1038 -0.0978 +23102TIP3 H224699 1.400 5.957 22.823 -0.2968 -1.3911 0.0496 +23103TIP3 OH224700 8.434 6.858 3.675 -0.1414 -0.3073 -0.1390 +23103TIP3 H124701 8.470 6.771 3.692 -0.5399 -0.1942 1.3992 +23103TIP3 H224702 8.339 6.846 3.676 -0.1980 0.1072 -0.1990 +23104TIP3 OH224703 10.974 6.328 0.387 -0.5312 0.3843 0.2522 +23104TIP3 H124704 10.917 6.320 0.311 -1.6959 -0.5146 1.1723 +23104TIP3 H224705 10.948 6.410 0.429 -0.5653 0.3953 0.2078 +23105TIP3 OH224706 4.036 5.128 12.560 0.0794 -0.2355 -0.0146 +23105TIP3 H124707 4.131 5.124 12.563 0.1971 -1.7984 -2.7340 +23105TIP3 H224708 4.007 5.055 12.614 0.3905 0.2797 0.8653 +23106TIP3 OH224709 2.531 6.797 22.318 -0.2447 -0.0963 0.7242 +23106TIP3 H124710 2.625 6.796 22.298 -0.4887 1.0315 -0.6315 +23106TIP3 H224711 2.492 6.739 22.253 -0.7251 1.3149 -0.2985 +23107TIP3 OH224712 6.139 3.769 20.337 0.0699 0.4073 0.3171 +23107TIP3 H124713 6.207 3.795 20.275 -0.2760 -0.1161 -0.2857 +23107TIP3 H224714 6.138 3.673 20.333 0.1687 0.3548 1.2673 +23108TIP3 OH224715 0.873 8.863 21.181 0.1732 0.6261 -0.5595 +23108TIP3 H124716 0.812 8.934 21.203 0.2906 0.8661 -0.9949 +23108TIP3 H224717 0.856 8.846 21.088 -1.8995 -1.8710 0.1648 +23109TIP3 OH224718 0.554 2.450 4.224 0.4802 -0.0895 0.0331 +23109TIP3 H124719 0.459 2.438 4.231 0.0169 2.2208 -1.2378 +23109TIP3 H224720 0.582 2.465 4.315 0.0050 -2.6803 0.6838 +23110TIP3 OH224721 9.602 3.695 2.527 0.4054 -0.3239 -0.2428 +23110TIP3 H124722 9.605 3.700 2.622 0.9006 3.2862 -0.3109 +23110TIP3 H224723 9.518 3.736 2.504 -0.1120 -1.9293 -1.3841 +23111TIP3 OH224724 4.604 1.749 2.292 0.1180 -0.2938 0.0870 +23111TIP3 H124725 4.678 1.777 2.345 0.6731 -1.6048 0.0546 +23111TIP3 H224726 4.542 1.822 2.296 1.0938 0.5294 0.7085 +23112TIP3 OH224727 2.721 2.690 21.929 -0.2174 0.0469 0.4202 +23112TIP3 H124728 2.787 2.759 21.920 -0.4405 0.1173 -0.9979 +23112TIP3 H224729 2.663 2.721 21.999 1.1048 0.0802 1.5357 +23113TIP3 OH224730 10.300 6.976 21.827 -0.3498 -0.0322 -0.1696 +23113TIP3 H124731 10.323 6.946 21.915 -1.2169 -0.3805 -0.0534 +23113TIP3 H224732 10.351 6.919 21.768 -2.0150 -1.8579 0.0435 +23114TIP3 OH224733 3.287 1.636 22.572 0.0588 -0.3195 0.0617 +23114TIP3 H124734 3.195 1.620 22.593 0.3007 -0.8514 0.7722 +23114TIP3 H224735 3.323 1.678 22.650 0.2689 0.5212 -0.4692 +23115TIP3 OH224736 11.185 6.205 22.211 -0.4780 -0.3087 0.0242 +23115TIP3 H124737 11.249 6.142 22.178 -0.6573 0.0543 -1.0599 +23115TIP3 H224738 11.179 6.270 22.142 0.1582 1.2534 1.3730 +23116TIP3 OH224739 0.910 9.563 21.454 0.5457 -0.0461 -0.6216 +23116TIP3 H124740 0.998 9.548 21.419 0.7202 -0.1184 -0.1626 +23116TIP3 H224741 0.920 9.553 21.549 0.6385 2.7106 -0.2531 +23117TIP3 OH224742 3.298 11.576 0.508 -0.4059 -0.1784 0.1305 +23117TIP3 H124743 3.268 11.517 0.577 0.6012 0.9600 1.6090 +23117TIP3 H224744 3.391 11.556 0.499 -0.0374 1.1791 0.6973 +23118TIP3 OH224745 6.778 1.041 2.690 -0.0923 0.7146 0.2376 +23118TIP3 H124746 6.799 0.959 2.647 -2.9125 0.3083 -0.5544 +23118TIP3 H224747 6.834 1.106 2.647 0.5039 -0.4189 -0.7408 +23119TIP3 OH224748 7.064 1.509 1.287 0.2067 -0.5193 -0.3595 +23119TIP3 H124749 7.102 1.477 1.206 -0.1591 -1.5709 -0.1264 +23119TIP3 H224750 7.113 1.465 1.356 1.5610 1.5082 0.0807 +23120TIP3 OH224751 5.999 4.321 21.524 0.0212 0.8642 -0.0691 +23120TIP3 H124752 6.051 4.402 21.523 2.6673 -0.7345 -1.3167 +23120TIP3 H224753 6.036 4.270 21.596 0.0979 -0.2497 -0.8760 +23121TIP3 OH224754 6.154 1.620 20.651 -0.2818 0.1913 0.1201 +23121TIP3 H124755 6.166 1.628 20.745 0.9094 -1.7666 0.1856 +23121TIP3 H224756 6.078 1.562 20.642 -2.4313 2.8575 -0.2242 +23122TIP3 OH224757 5.648 0.323 20.128 0.8610 0.1427 0.2944 +23122TIP3 H124758 5.558 0.319 20.094 1.0300 -1.7906 -0.0377 +23122TIP3 H224759 5.638 0.337 20.222 0.2085 0.0092 0.2524 +23123TIP3 OH224760 7.874 6.788 20.262 0.3052 -0.3774 -0.4632 +23123TIP3 H124761 7.913 6.700 20.261 -0.1497 -0.6212 0.8019 +23123TIP3 H224762 7.900 6.824 20.346 -2.1783 -0.5781 0.4805 +23124TIP3 OH224763 1.104 8.017 22.302 0.4735 -0.2628 -0.5980 +23124TIP3 H124764 1.032 8.023 22.364 1.0243 -1.2509 0.1750 +23124TIP3 H224765 1.076 8.070 22.227 -0.5668 0.2602 0.1345 +23125TIP3 OH224766 7.729 5.989 23.039 -0.2505 -0.2815 0.1500 +23125TIP3 H124767 7.705 5.992 22.946 1.6862 0.4418 -0.3774 +23125TIP3 H224768 7.664 5.931 23.079 -1.3475 -0.3098 -1.5786 +23126TIP3 OH224769 3.926 1.479 20.020 -0.9445 0.3227 0.2615 +23126TIP3 H124770 3.891 1.391 20.008 -2.6700 1.0553 -0.6137 +23126TIP3 H224771 3.944 1.509 19.931 1.0943 0.3419 0.6427 +23127TIP3 OH224772 2.482 10.792 1.914 0.2011 0.1504 -0.2200 +23127TIP3 H124773 2.532 10.848 1.855 0.7275 -0.1378 -0.0603 +23127TIP3 H224774 2.522 10.705 1.905 -0.4023 -0.1319 -0.2353 +23128TIP3 OH224775 6.107 1.645 22.234 0.2445 0.5716 -0.5920 +23128TIP3 H124776 6.143 1.723 22.275 0.6034 -0.7286 1.7681 +23128TIP3 H224777 6.112 1.662 22.140 1.7377 2.7237 -0.1865 +23129TIP3 OH224778 1.539 3.241 22.477 -0.3958 -0.2730 0.3684 +23129TIP3 H124779 1.543 3.335 22.494 0.8040 -0.0382 -0.9882 +23129TIP3 H224780 1.457 3.212 22.518 -1.4717 1.6078 -0.3436 +23130TIP3 OH224781 2.095 4.988 1.630 -0.1833 0.5964 0.1392 +23130TIP3 H124782 2.099 4.933 1.708 -0.1059 0.4784 0.0526 +23130TIP3 H224783 2.179 5.035 1.629 0.5630 -0.6717 -0.7958 +23131TIP3 OH224784 5.608 7.805 22.179 0.1435 0.6019 -0.3668 +23131TIP3 H124785 5.601 7.712 22.200 -0.1889 0.3412 -1.5622 +23131TIP3 H224786 5.544 7.819 22.110 1.7632 1.2160 -1.8188 +23132TIP3 OH224787 9.055 5.407 22.288 0.7058 0.9151 0.2815 +23132TIP3 H124788 8.992 5.451 22.230 0.2359 0.4600 0.4423 +23132TIP3 H224789 9.017 5.321 22.304 1.6488 0.4151 -0.0808 +23133TIP3 OH224790 1.379 3.096 20.409 -0.0364 0.0730 -0.4851 +23133TIP3 H124791 1.297 3.057 20.382 0.4922 -1.5866 0.1927 +23133TIP3 H224792 1.372 3.104 20.504 -0.0582 1.4919 -0.5872 +23134TIP3 OH224793 0.026 5.660 2.213 0.1027 -0.3285 -0.4017 +23134TIP3 H124794 0.038 5.625 2.301 -0.8384 -0.0691 -0.1534 +23134TIP3 H224795 0.088 5.732 2.206 -0.7302 0.5081 0.5458 +23135TIP3 OH224796 10.117 1.255 1.143 -0.4173 -1.0705 0.0602 +23135TIP3 H124797 10.174 1.180 1.159 -0.3134 -1.0407 -0.1741 +23135TIP3 H224798 10.092 1.248 1.051 2.0379 0.8388 -0.8428 +23136TIP3 OH224799 10.280 7.824 0.032 0.1892 0.5918 -0.7497 +23136TIP3 H124800 10.249 7.749 -0.019 -0.3074 -0.8966 1.6262 +23136TIP3 H224801 10.368 7.798 0.061 0.2124 1.1413 -0.3224 +23137TIP3 OH224802 0.830 10.518 1.968 0.0313 0.5695 0.0487 +23137TIP3 H124803 0.838 10.505 1.874 1.6192 -0.1384 0.2542 +23137TIP3 H224804 0.768 10.591 1.976 -1.0934 -0.1642 -1.4747 +23138TIP3 OH224805 10.467 9.279 13.791 -0.0385 0.2240 -0.1457 +23138TIP3 H124806 10.417 9.303 13.713 0.2919 0.7345 -0.2088 +23138TIP3 H224807 10.520 9.204 13.763 0.7361 0.9548 -0.6890 +23139TIP3 OH224808 5.900 10.506 2.089 -0.4132 0.2580 -0.0071 +23139TIP3 H124809 5.886 10.450 2.165 0.0060 1.3598 0.9311 +23139TIP3 H224810 5.995 10.519 2.086 -0.5683 1.8307 0.5390 +23140TIP3 OH224811 6.990 0.109 22.239 -0.3713 1.2342 0.5251 +23140TIP3 H124812 7.030 0.167 22.304 1.4604 -0.5507 1.0678 +23140TIP3 H224813 7.060 0.050 22.212 -2.3408 -1.3818 0.7352 +23141TIP3 OH224814 6.642 3.656 0.380 0.7740 -0.4153 0.4349 +23141TIP3 H124815 6.731 3.673 0.350 1.6414 0.6784 3.2981 +23141TIP3 H224816 6.643 3.679 0.473 -2.8515 0.8787 0.3120 +23142TIP3 OH224817 9.735 9.471 1.736 0.0283 -0.5737 0.4420 +23142TIP3 H124818 9.810 9.508 1.782 0.3403 -0.7844 0.1120 +23142TIP3 H224819 9.767 9.387 1.702 -0.3962 -0.7282 0.4130 +23143TIP3 OH224820 3.778 7.539 3.361 -0.3992 0.0170 -0.1896 +23143TIP3 H124821 3.685 7.548 3.381 -0.7100 -1.2745 -0.9177 +23143TIP3 H224822 3.823 7.569 3.440 -1.4048 1.3074 -0.0866 +23144TIP3 OH224823 4.877 3.038 22.870 -0.2771 -0.2616 -0.0400 +23144TIP3 H124824 4.794 3.010 22.831 0.4541 -2.2277 -0.3250 +23144TIP3 H224825 4.865 3.023 22.964 -0.3867 -0.1290 -0.0324 +23145TIP3 OH224826 7.945 1.615 20.478 -0.2872 -0.7117 -0.6321 +23145TIP3 H124827 7.859 1.577 20.500 0.2593 -1.1045 0.9820 +23145TIP3 H224828 7.995 1.541 20.443 -0.6283 -0.4615 -1.6615 +23146TIP3 OH224829 10.277 6.708 2.744 0.0213 0.0028 0.2192 +23146TIP3 H124830 10.309 6.786 2.789 -0.3362 -1.2604 2.8006 +23146TIP3 H224831 10.355 6.655 2.729 0.1468 0.4426 -0.7809 +23147TIP3 OH224832 6.389 1.871 14.048 -0.2061 0.6473 -0.1560 +23147TIP3 H124833 6.302 1.833 14.057 0.1933 -0.1703 0.4843 +23147TIP3 H224834 6.384 1.955 14.094 -0.2243 -0.1621 1.4177 +23148TIP3 OH224835 10.333 5.035 1.191 -0.0816 -0.2837 0.4223 +23148TIP3 H124836 10.237 5.034 1.192 -0.1257 -2.1071 -0.8200 +23148TIP3 H224837 10.356 5.128 1.191 -1.8420 0.1919 0.4956 +23149TIP3 OH224838 3.339 1.307 22.754 0.2386 0.4642 -0.0547 +23149TIP3 H124839 3.322 1.308 22.660 0.1353 -0.9270 -0.0712 +23149TIP3 H224840 3.415 1.363 22.766 0.8057 -0.0731 -1.0836 +23150TIP3 OH224841 11.397 10.250 22.669 -0.2804 0.3131 -0.4047 +23150TIP3 H124842 11.402 10.301 22.588 0.3783 0.2447 -0.4124 +23150TIP3 H224843 11.482 10.206 22.674 -0.3207 0.3185 0.3280 +23151TIP3 OH224844 10.142 2.742 15.683 -0.5641 -0.6584 0.2502 +23151TIP3 H124845 10.233 2.760 15.659 -0.9214 -0.1636 -0.7877 +23151TIP3 H224846 10.091 2.801 15.628 -1.5596 -1.6052 0.1415 +23152TIP3 OH224847 10.520 0.839 1.430 -0.1548 -0.5239 0.3062 +23152TIP3 H124848 10.444 0.841 1.488 -1.1645 -2.9350 -0.7992 +23152TIP3 H224849 10.545 0.931 1.420 -2.8544 0.3492 0.8005 +23153TIP3 OH224850 0.606 5.761 12.886 0.2035 0.1514 0.3899 +23153TIP3 H124851 0.678 5.819 12.912 0.8861 -0.5883 0.1616 +23153TIP3 H224852 0.602 5.769 12.791 -0.5809 0.8354 0.4674 +23154TIP3 OH224853 9.220 3.448 0.392 -0.3850 0.1241 0.1839 +23154TIP3 H124854 9.282 3.495 0.448 0.8197 -0.7633 -0.3601 +23154TIP3 H224855 9.159 3.407 0.453 -1.4080 2.2798 0.6751 +23155TIP3 OH224856 7.640 10.693 22.553 -0.6487 0.1333 -0.7231 +23155TIP3 H124857 7.695 10.751 22.605 -0.4814 0.1945 -0.9654 +23155TIP3 H224858 7.701 10.649 22.493 -0.5843 -1.2362 0.2927 +23156TIP3 OH224859 6.094 5.353 3.022 -0.1189 -0.4220 -0.6768 +23156TIP3 H124860 6.123 5.271 3.063 -1.6911 0.0174 1.4516 +23156TIP3 H224861 6.010 5.331 2.982 -0.2783 0.0107 -0.5843 +23157TIP3 OH224862 2.626 10.496 4.071 0.0933 0.1028 -0.5198 +23157TIP3 H124863 2.596 10.546 4.146 0.1304 0.9674 -1.0691 +23157TIP3 H224864 2.685 10.555 4.024 1.9242 -1.2099 0.0128 +23158TIP3 OH224865 7.151 1.368 21.981 0.2371 -0.0473 0.5215 +23158TIP3 H124866 7.061 1.378 21.949 0.0369 0.6415 1.2793 +23158TIP3 H224867 7.144 1.304 22.052 -0.0922 1.8048 2.2483 +23159TIP3 OH224868 11.226 5.534 20.557 -0.6193 0.1844 0.2927 +23159TIP3 H124869 11.140 5.493 20.560 0.3530 -2.2097 -1.1692 +23159TIP3 H224870 11.263 5.520 20.644 -1.1542 -0.0982 0.4736 +23160TIP3 OH224871 6.188 4.299 9.538 -0.2892 -0.6572 0.1070 +23160TIP3 H124872 6.174 4.317 9.631 1.1030 2.3860 -0.1417 +23160TIP3 H224873 6.280 4.272 9.533 0.2568 1.1530 -0.5111 +23161TIP3 OH224874 11.558 3.626 2.476 0.2924 0.8063 -0.4137 +23161TIP3 H124875 11.466 3.646 2.458 0.0450 0.2453 0.1871 +23161TIP3 H224876 11.581 3.680 2.550 0.0672 0.0319 0.2385 +23162TIP3 OH224877 2.705 0.113 1.305 -0.2151 -0.3753 -0.2128 +23162TIP3 H124878 2.751 0.182 1.257 2.3569 -1.2925 0.8225 +23162TIP3 H224879 2.613 0.124 1.279 -0.0839 3.8664 0.4327 +23163TIP3 OH224880 1.493 5.457 19.838 -0.2717 -0.4157 0.6219 +23163TIP3 H124881 1.463 5.504 19.916 1.5914 -1.0500 1.7792 +23163TIP3 H224882 1.420 5.399 19.815 -1.1788 0.3949 1.3580 +23164TIP3 OH224883 3.978 3.060 18.919 -0.0328 -0.0246 0.1833 +23164TIP3 H124884 3.967 2.965 18.930 0.8272 0.0294 1.6634 +23164TIP3 H224885 4.058 3.068 18.867 -0.4577 -0.0968 -0.5108 +23165TIP3 OH224886 5.292 5.435 2.726 0.6415 -0.4973 0.0603 +23165TIP3 H124887 5.296 5.531 2.718 0.6567 -0.5946 -1.2956 +23165TIP3 H224888 5.222 5.419 2.789 2.0603 0.4484 1.9835 +23166TIP3 OH224889 5.061 6.789 22.149 -0.4317 0.2809 0.3016 +23166TIP3 H124890 5.047 6.701 22.183 -1.8736 1.0826 1.9761 +23166TIP3 H224891 4.985 6.807 22.094 0.5873 -0.0213 -1.2617 +23167TIP3 OH224892 9.346 10.768 16.196 -0.0248 0.0710 -0.2088 +23167TIP3 H124893 9.360 10.802 16.284 0.5783 3.4899 -1.4524 +23167TIP3 H224894 9.251 10.763 16.186 -0.1738 1.9012 -0.0367 +23168TIP3 OH224895 0.741 1.270 9.046 0.6173 0.3775 -0.5440 +23168TIP3 H124896 0.803 1.201 9.020 1.1150 0.9391 -0.8835 +23168TIP3 H224897 0.765 1.345 8.991 1.3402 1.4287 1.1504 +23169TIP3 OH224898 7.996 6.826 3.945 0.9236 -0.3774 0.3385 +23169TIP3 H124899 7.969 6.736 3.959 0.8543 -0.2341 1.1849 +23169TIP3 H224900 7.936 6.878 3.999 0.0843 0.2992 -1.1693 +23170TIP3 OH224901 9.527 7.907 20.708 -0.3113 0.5523 0.3575 +23170TIP3 H124902 9.451 7.849 20.713 0.4742 -0.8697 -2.2504 +23170TIP3 H224903 9.495 7.982 20.658 -0.1554 0.1696 -0.3326 +23171TIP3 OH224904 11.371 7.418 1.321 0.0767 -0.2104 0.5985 +23171TIP3 H124905 11.283 7.445 1.294 0.3358 -1.8691 -2.2898 +23171TIP3 H224906 11.420 7.500 1.329 -1.1582 0.6092 0.0560 +23172TIP3 OH224907 0.539 1.520 2.019 -0.1721 0.7477 -0.6546 +23172TIP3 H124908 0.532 1.432 1.982 -2.2789 0.1680 0.9509 +23172TIP3 H224909 0.622 1.521 2.065 -0.5540 -0.7533 0.1099 +23173TIP3 OH224910 3.896 2.285 1.472 -0.1588 0.0435 0.2565 +23173TIP3 H124911 3.944 2.365 1.494 0.2069 -0.2033 0.3736 +23173TIP3 H224912 3.956 2.214 1.496 -0.4848 -0.2655 0.1654 +23174TIP3 OH224913 4.837 0.477 21.319 -0.5194 -0.2749 -0.5004 +23174TIP3 H124914 4.839 0.550 21.258 0.6722 -0.6836 -0.9787 +23174TIP3 H224915 4.865 0.515 21.403 -2.2650 0.3094 -0.1438 +23175TIP3 OH224916 2.873 8.251 8.121 0.2792 -0.8917 0.0726 +23175TIP3 H124917 2.835 8.335 8.145 1.0709 -0.2675 -0.7777 +23175TIP3 H224918 2.822 8.222 8.045 0.6854 -0.6657 -0.2874 +23176TIP3 OH224919 5.050 5.427 22.337 -0.1821 0.3572 0.0635 +23176TIP3 H124920 5.052 5.344 22.383 0.2120 -0.3547 -1.1710 +23176TIP3 H224921 5.108 5.484 22.387 1.9710 -1.0372 -0.6763 +23177TIP3 OH224922 7.362 8.195 9.081 0.0418 0.1909 -0.1241 +23177TIP3 H124923 7.409 8.141 9.017 1.3700 0.8041 0.2955 +23177TIP3 H224924 7.274 8.157 9.084 -0.1266 0.2249 -2.4021 +23178TIP3 OH224925 7.453 5.955 21.528 -0.8547 -0.3652 0.0178 +23178TIP3 H124926 7.373 5.904 21.513 -0.6022 -0.1518 -2.6009 +23178TIP3 H224927 7.524 5.892 21.518 -0.6394 -0.5153 2.1468 +23179TIP3 OH224928 5.408 9.687 21.477 -0.5513 0.1216 0.6034 +23179TIP3 H124929 5.445 9.599 21.466 -1.4091 -0.0928 -0.8156 +23179TIP3 H224930 5.479 9.745 21.450 -0.6743 -0.2235 -0.5034 +23180TIP3 OH224931 6.738 4.971 1.218 0.2926 0.3777 0.2861 +23180TIP3 H124932 6.761 4.906 1.284 0.4980 -0.0245 -0.1713 +23180TIP3 H224933 6.760 5.055 1.258 1.4567 0.0779 0.3183 +23181TIP3 OH224934 11.517 2.225 21.447 0.1471 -0.0109 0.3151 +23181TIP3 H124935 11.525 2.140 21.491 -0.2484 0.2202 0.8599 +23181TIP3 H224936 11.565 2.286 21.504 2.9376 -0.3105 -1.5326 +23182TIP3 OH224937 1.653 2.416 0.747 0.1135 -0.2073 0.2046 +23182TIP3 H124938 1.662 2.511 0.744 -0.0144 -0.2229 -1.4998 +23182TIP3 H224939 1.719 2.387 0.810 1.4516 0.8581 -0.6684 +23183TIP3 OH224940 1.223 5.907 13.162 0.3102 0.3719 -0.3044 +23183TIP3 H124941 1.225 6.001 13.144 0.0136 0.4092 -0.1627 +23183TIP3 H224942 1.309 5.888 13.199 -0.9652 1.4619 3.8170 +23184TIP3 OH224943 1.968 0.060 20.582 0.6070 -0.4279 0.7555 +23184TIP3 H124944 1.986 -0.034 20.583 1.4622 -0.3072 -0.7384 +23184TIP3 H224945 1.872 0.066 20.585 0.5639 -1.3154 1.4225 +23185TIP3 OH224946 6.515 3.359 19.505 -0.5856 0.3657 -0.7207 +23185TIP3 H124947 6.576 3.433 19.501 -0.4391 0.2431 -0.8047 +23185TIP3 H224948 6.430 3.396 19.483 -0.5591 0.5596 -0.4945 +23186TIP3 OH224949 4.884 9.390 21.468 -0.3115 -0.3949 0.3805 +23186TIP3 H124950 4.931 9.458 21.515 -0.5845 -0.0622 0.1789 +23186TIP3 H224951 4.944 9.316 21.467 -0.6739 -0.7440 2.0871 +23187TIP3 OH224952 4.694 9.693 22.088 -0.2112 0.0891 0.2817 +23187TIP3 H124953 4.647 9.770 22.056 -1.3167 -0.7719 -0.2383 +23187TIP3 H224954 4.638 9.658 22.157 0.6045 0.0972 0.9673 +23188TIP3 OH224955 3.738 3.400 3.933 -0.0506 0.5330 -0.8438 +23188TIP3 H124956 3.693 3.474 3.892 -1.9892 -0.6149 -0.8580 +23188TIP3 H224957 3.675 3.329 3.933 1.0225 -0.5248 1.1212 +23189TIP3 OH224958 6.093 6.030 1.579 -0.2673 0.0312 -0.5534 +23189TIP3 H124959 6.159 5.963 1.593 0.7999 1.3823 1.3493 +23189TIP3 H224960 6.012 5.981 1.565 0.1595 -1.7397 2.2298 +23190TIP3 OH224961 10.128 9.648 1.138 0.0675 -0.2858 -0.2421 +23190TIP3 H124962 10.121 9.560 1.101 -0.1175 -0.3264 -0.1097 +23190TIP3 H224963 10.091 9.705 1.070 -0.1357 -0.3449 -0.1795 +23191TIP3 OH224964 10.863 6.812 7.941 0.0074 0.1323 0.0807 +23191TIP3 H124965 10.831 6.740 7.995 0.4604 -0.9759 -1.0863 +23191TIP3 H224966 10.907 6.870 8.003 -2.1570 0.5235 1.3654 +23192TIP3 OH224967 2.890 4.322 19.776 -0.7335 -0.1003 0.0426 +23192TIP3 H124968 2.938 4.259 19.722 -1.2922 -0.0888 -0.4802 +23192TIP3 H224969 2.874 4.396 19.718 0.1261 0.6383 0.7238 +23193TIP3 OH224970 1.334 6.676 0.088 0.4394 -0.0091 -0.6816 +23193TIP3 H124971 1.403 6.638 0.033 -0.6396 -0.6469 -1.6285 +23193TIP3 H224972 1.293 6.742 0.032 1.4989 1.7891 0.5303 +23194TIP3 OH224973 1.233 2.257 21.477 -0.6181 -0.8215 0.3552 +23194TIP3 H124974 1.323 2.260 21.446 -0.8653 0.8396 -0.2812 +23194TIP3 H224975 1.238 2.284 21.569 -0.6037 0.9529 -0.1227 +23195TIP3 OH224976 2.711 7.694 8.842 -0.6000 0.2779 -0.2506 +23195TIP3 H124977 2.785 7.704 8.902 -1.2066 -0.9733 0.7573 +23195TIP3 H224978 2.706 7.778 8.795 1.0991 0.5655 0.0454 +23196TIP3 OH224979 2.170 3.391 21.736 0.1871 -0.2591 0.7247 +23196TIP3 H124980 2.257 3.383 21.776 -0.1933 0.3056 1.7195 +23196TIP3 H224981 2.184 3.372 21.644 1.5879 0.9689 0.6504 +23197TIP3 OH224982 3.859 8.642 1.771 -0.0570 -0.4766 0.2764 +23197TIP3 H124983 3.793 8.574 1.756 -0.4725 0.2962 -1.8089 +23197TIP3 H224984 3.942 8.600 1.749 -0.1564 -0.7140 0.3546 +23198TIP3 OH224985 6.328 3.861 21.819 0.2303 -0.7560 0.4871 +23198TIP3 H124986 6.329 3.766 21.833 -0.0770 -0.9292 -0.5701 +23198TIP3 H224987 6.266 3.894 21.884 -2.5892 -1.7343 -1.5123 +23199TIP3 OH224988 1.748 3.734 7.121 0.1522 0.0747 -0.0431 +23199TIP3 H124989 1.772 3.826 7.130 -1.6500 0.6303 -0.5767 +23199TIP3 H224990 1.702 3.729 7.038 0.3342 -1.3479 -0.0863 +23200TIP3 OH224991 9.981 7.033 21.447 -0.0898 -0.2529 -0.7214 +23200TIP3 H124992 10.052 7.097 21.446 -0.3519 0.0332 -1.1056 +23200TIP3 H224993 9.902 7.085 21.462 -0.3672 -0.4282 -1.5511 +23201TIP3 OH224994 5.694 8.021 0.433 -1.0618 0.1866 0.4073 +23201TIP3 H124995 5.658 7.963 0.500 -2.3949 -2.4438 -2.3570 +23201TIP3 H224996 5.787 7.999 0.430 -1.1006 -0.0901 0.9510 +23202TIP3 OH224997 11.036 4.937 21.053 -0.6059 0.2423 0.1137 +23202TIP3 H124998 10.955 4.964 21.095 0.8230 1.5822 2.2626 +23202TIP3 H224999 11.042 4.991 20.974 -2.0092 -0.2429 -0.3470 +23203TIP3 OH225000 8.563 5.806 2.196 -0.0407 0.4602 -0.0895 +23203TIP3 H125001 8.469 5.807 2.174 0.5043 -0.0401 -2.7719 +23203TIP3 H225002 8.607 5.826 2.114 2.2256 3.1362 1.5825 +23204TIP3 OH225003 6.238 3.064 14.472 -0.8836 0.1355 0.0391 +23204TIP3 H125004 6.253 2.980 14.515 0.3916 1.6823 2.8950 +23204TIP3 H225005 6.325 3.102 14.461 -1.5095 1.6965 0.2151 +23205TIP3 OH225006 4.242 4.861 19.199 -0.3672 -0.3606 -0.4863 +23205TIP3 H125007 4.289 4.891 19.122 -2.0271 -0.3439 -1.5556 +23205TIP3 H225008 4.231 4.767 19.186 -1.6652 -0.1729 -0.8832 +23206TIP3 OH225009 10.191 6.899 21.062 0.2099 -0.3207 0.0849 +23206TIP3 H125010 10.206 6.979 21.012 2.9134 -0.4211 0.5949 +23206TIP3 H225011 10.220 6.920 21.150 1.8720 -2.0984 0.0217 +23207TIP3 OH225012 5.639 8.604 1.440 0.0682 -0.3548 -0.0110 +23207TIP3 H125013 5.647 8.523 1.389 0.5576 0.3099 -1.0208 +23207TIP3 H225014 5.711 8.659 1.409 -1.7184 1.4551 -1.1552 +23208TIP3 OH225015 4.412 0.601 1.912 0.2979 0.1631 0.0013 +23208TIP3 H125016 4.362 0.605 1.830 -2.7437 -0.2955 1.6816 +23208TIP3 H225017 4.461 0.684 1.914 -0.9885 1.0238 -1.4351 +23209TIP3 OH225018 8.338 5.422 12.255 -0.1168 0.2384 0.3652 +23209TIP3 H125019 8.267 5.456 12.200 -0.1631 -0.2030 0.1498 +23209TIP3 H225020 8.418 5.452 12.211 -0.1112 -1.2980 -0.7585 +23210TIP3 OH225021 2.809 11.127 20.638 -0.3322 -0.2024 0.3189 +23210TIP3 H125022 2.742 11.139 20.571 0.3821 -0.6214 -0.4925 +23210TIP3 H225023 2.807 11.033 20.658 -1.2605 0.0843 1.6737 +23211TIP3 OH225024 0.801 0.408 13.147 -0.1599 0.0908 -0.2631 +23211TIP3 H125025 0.733 0.461 13.189 -0.0747 0.5284 -0.6717 +23211TIP3 H225026 0.883 0.440 13.184 -0.1793 -0.5992 0.4102 +23212TIP3 OH225027 0.087 8.434 3.190 -0.3851 -0.4230 -0.2884 +23212TIP3 H125028 0.123 8.424 3.278 0.4533 -0.1335 -0.5964 +23212TIP3 H225029 0.089 8.346 3.153 0.5956 -0.3114 -0.5254 +23213TIP3 OH225030 1.610 10.943 22.785 0.4289 -0.7318 0.0031 +23213TIP3 H125031 1.602 10.983 22.699 0.0027 -0.3893 0.1984 +23213TIP3 H225032 1.705 10.932 22.798 0.4485 -2.6682 -1.3547 +23214TIP3 OH225033 7.874 3.031 0.755 0.4410 -0.1225 -0.3284 +23214TIP3 H125034 7.874 2.970 0.829 0.2320 -1.6511 -1.5281 +23214TIP3 H225035 7.867 3.117 0.795 3.3612 -0.6310 1.6242 +23215TIP3 OH225036 4.222 6.175 8.708 0.2310 -0.5741 0.6006 +23215TIP3 H125037 4.186 6.126 8.634 1.0436 -0.1129 -0.1254 +23215TIP3 H225038 4.180 6.261 8.702 -1.6910 -1.3239 2.2567 +23216TIP3 OH225039 5.181 0.540 13.611 -0.0859 0.0113 0.3718 +23216TIP3 H125040 5.232 0.589 13.675 -2.7692 1.3762 1.6226 +23216TIP3 H225041 5.139 0.471 13.661 1.4274 -1.9090 -0.8738 +23217TIP3 OH225042 2.223 7.359 19.539 -0.4194 -0.2023 -0.1815 +23217TIP3 H125043 2.303 7.348 19.590 0.8584 -1.3914 -2.2971 +23217TIP3 H225044 2.227 7.289 19.473 -2.5220 0.5655 -1.2055 +23218TIP3 OH225045 2.647 4.516 22.562 -0.0664 0.0125 -0.0883 +23218TIP3 H125046 2.598 4.445 22.521 1.6384 -0.3314 -1.6636 +23218TIP3 H225047 2.638 4.589 22.501 0.0689 0.4485 0.4100 +23219TIP3 OH225048 3.578 8.890 12.354 0.1655 -0.2596 -0.4307 +23219TIP3 H125049 3.580 8.981 12.382 0.5033 -0.6365 0.8077 +23219TIP3 H225050 3.643 8.885 12.283 2.5717 -0.1967 1.6379 +23220TIP3 OH225051 5.861 3.837 2.820 -0.0045 -0.6826 -0.2076 +23220TIP3 H125052 5.938 3.891 2.839 -1.2617 0.8524 0.8212 +23220TIP3 H225053 5.895 3.749 2.808 2.1235 0.2719 -1.7868 +23221TIP3 OH225054 9.198 6.894 0.572 0.3563 0.2243 -0.7692 +23221TIP3 H125055 9.254 6.853 0.638 0.6368 0.8409 -0.6168 +23221TIP3 H225056 9.155 6.967 0.618 0.9356 0.9717 -1.3813 +23222TIP3 OH225057 2.956 5.522 23.085 -0.0239 0.2468 -0.3958 +23222TIP3 H125058 3.022 5.547 23.020 0.1445 -0.0971 -0.3608 +23222TIP3 H225059 2.905 5.602 23.100 -1.2759 -0.1133 -2.3495 +23223TIP3 OH225060 2.928 3.294 18.862 0.1392 -0.2836 0.2597 +23223TIP3 H125061 2.951 3.201 18.855 0.0666 -0.2232 -0.8293 +23223TIP3 H225062 2.844 3.302 18.817 0.9880 0.6192 -1.2343 +23224TIP3 OH225063 1.151 9.212 15.923 -0.4985 -0.3958 0.0305 +23224TIP3 H125064 1.079 9.175 15.974 -0.4775 -0.4455 0.0239 +23224TIP3 H225065 1.132 9.306 15.919 0.1949 -0.1893 1.2504 +23225TIP3 OH225066 2.937 8.873 23.111 -0.4962 0.2249 -0.5818 +23225TIP3 H125067 2.961 8.926 23.187 -0.4429 0.0964 -0.5068 +23225TIP3 H225068 2.955 8.783 23.139 -0.5595 0.1708 -0.7162 +23226TIP3 OH225069 1.749 7.448 3.374 -0.4525 0.0843 -0.0990 +23226TIP3 H125070 1.696 7.528 3.363 -0.6354 0.0337 0.3978 +23226TIP3 H225071 1.754 7.436 3.468 2.6417 1.5352 0.0262 +23227TIP3 OH225072 1.960 5.956 10.876 -0.1665 0.3533 0.5501 +23227TIP3 H125073 1.890 5.956 10.940 -1.2476 -0.2554 -0.5737 +23227TIP3 H225074 1.916 5.943 10.792 1.2858 -0.0424 -0.2007 +23228TIP3 OH225075 5.016 3.525 14.685 -0.0779 -0.4785 -0.0277 +23228TIP3 H125076 4.972 3.445 14.716 -0.1137 -0.1413 0.8220 +23228TIP3 H225077 5.097 3.493 14.646 -0.7116 -1.0442 -0.9303 +23229TIP3 OH225078 10.483 11.421 0.304 -0.6254 -0.2220 -0.3192 +23229TIP3 H125079 10.428 11.344 0.287 -1.1153 -0.1024 0.6600 +23229TIP3 H225080 10.475 11.435 0.398 -1.3872 1.6566 -0.6265 +23230TIP3 OH225081 5.926 2.722 2.353 0.3594 -0.3160 -0.2649 +23230TIP3 H125082 5.917 2.809 2.315 -0.3961 0.0467 0.7046 +23230TIP3 H225083 5.887 2.663 2.288 0.6485 0.0936 -0.8141 +23231TIP3 OH225084 2.298 10.629 0.152 -0.4443 -0.0755 -0.0598 +23231TIP3 H125085 2.221 10.625 0.208 -1.4983 -1.6275 -1.4855 +23231TIP3 H225086 2.359 10.567 0.191 -0.1773 0.6869 0.7300 +23232TIP3 OH225087 8.678 7.652 22.870 0.3609 -0.2678 -0.3722 +23232TIP3 H125088 8.622 7.601 22.927 1.2599 -1.6154 -0.6319 +23232TIP3 H225089 8.756 7.598 22.858 0.3746 0.1144 -2.5583 +23233TIP3 OH225090 0.149 9.866 22.149 0.4639 0.5688 -0.7612 +23233TIP3 H125091 0.202 9.809 22.094 1.3071 2.6388 -2.2100 +23233TIP3 H225092 0.086 9.905 22.089 -0.3604 0.8640 0.2757 +23234TIP3 OH225093 4.682 4.947 14.672 0.6867 0.0019 -0.0829 +23234TIP3 H125094 4.735 4.869 14.682 -0.3811 -1.0884 -2.2886 +23234TIP3 H225095 4.592 4.915 14.670 0.1027 1.4989 0.7401 +23235TIP3 OH225096 4.072 7.402 4.703 0.0707 -0.2232 0.1196 +23235TIP3 H125097 4.119 7.405 4.786 2.1436 -3.2504 -0.8122 +23235TIP3 H225098 4.073 7.310 4.677 -3.1036 0.1388 -1.8931 +23236TIP3 OH225099 9.512 0.837 15.047 0.7462 0.7322 -0.6186 +23236TIP3 H125100 9.487 0.929 15.037 1.4202 1.1459 1.1234 +23236TIP3 H225101 9.457 0.805 15.119 -0.3567 -0.6019 -2.0004 +23237TIP3 OH225102 3.918 5.872 1.824 0.1833 -0.1991 -0.1987 +23237TIP3 H125103 3.947 5.943 1.766 -0.3889 -0.2783 -0.5885 +23237TIP3 H225104 3.916 5.912 1.911 0.9253 -0.0450 -0.2433 +23238TIP3 OH225105 10.219 5.703 13.488 -0.1492 -0.0183 -0.4178 +23238TIP3 H125106 10.257 5.773 13.434 1.8489 0.0729 0.9839 +23238TIP3 H225107 10.286 5.635 13.490 -0.5336 -0.3970 1.1934 +23239TIP3 OH225108 8.659 8.762 2.250 -0.6629 -0.0946 -0.9793 +23239TIP3 H125109 8.708 8.805 2.319 1.5884 -3.5928 -0.1230 +23239TIP3 H225110 8.583 8.724 2.294 -0.7957 0.0904 -1.0459 +23240TIP3 OH225111 8.394 1.569 0.490 0.0346 -0.2659 0.0927 +23240TIP3 H125112 8.319 1.621 0.462 1.6637 1.1885 -1.7886 +23240TIP3 H225113 8.419 1.518 0.413 2.7020 1.4579 -0.2870 +23241TIP3 OH225114 10.483 6.410 0.868 0.0480 0.4709 0.7162 +23241TIP3 H125115 10.548 6.365 0.922 1.1163 0.1714 -0.7609 +23241TIP3 H225116 10.399 6.372 0.895 0.7914 -1.4549 0.4545 +23242TIP3 OH225117 2.176 3.683 10.196 -0.4820 0.2945 -0.1963 +23242TIP3 H125118 2.176 3.719 10.285 -0.0661 -1.5477 0.5760 +23242TIP3 H225119 2.264 3.700 10.164 -0.3384 0.1284 0.1008 +23243TIP3 OH225120 11.449 10.302 0.246 -0.0578 -0.1510 0.0750 +23243TIP3 H125121 11.519 10.367 0.254 -2.1401 2.4645 -1.5394 +23243TIP3 H225122 11.404 10.305 0.330 -0.8854 1.4899 -0.3949 +23244TIP3 OH225123 4.434 4.117 9.217 0.3266 0.0667 0.4002 +23244TIP3 H125124 4.405 4.070 9.139 0.5002 -0.8314 0.8599 +23244TIP3 H225125 4.509 4.067 9.249 1.3285 1.3827 0.1955 +23245TIP3 OH225126 5.765 11.518 2.050 0.4814 0.0443 0.0413 +23245TIP3 H125127 5.811 11.557 2.125 1.0129 -0.3075 -0.0936 +23245TIP3 H225128 5.803 11.562 1.974 -0.0319 0.3741 -0.0243 +23246TIP3 OH225129 5.681 6.910 9.273 -0.4576 0.1536 -0.3649 +23246TIP3 H125130 5.667 6.946 9.360 -0.0382 -0.5969 0.0270 +23246TIP3 H225131 5.763 6.950 9.244 -0.8052 0.7131 -0.5878 +23247TIP3 OH225132 2.485 1.558 19.451 0.5128 -0.0813 0.1910 +23247TIP3 H125133 2.450 1.629 19.397 0.7818 -0.2697 -0.2314 +23247TIP3 H225134 2.422 1.550 19.523 -2.5330 -2.9275 -2.4584 +23248TIP3 OH225135 2.256 1.243 23.092 -0.4581 0.5364 0.6569 +23248TIP3 H125136 2.244 1.177 23.023 -1.0572 1.5722 -0.2771 +23248TIP3 H225137 2.277 1.193 23.170 0.8313 -0.6599 -0.4029 +23249TIP3 OH225138 0.108 10.920 19.611 0.2329 0.3605 0.0232 +23249TIP3 H125139 0.118 11.000 19.664 2.4012 -1.1777 2.1498 +23249TIP3 H225140 0.181 10.923 19.550 -0.9109 0.9493 -1.3981 +23250TIP3 OH225141 6.668 11.385 3.750 -0.1111 0.4042 0.5910 +23250TIP3 H125142 6.613 11.323 3.799 1.6809 -1.2354 0.6731 +23250TIP3 H225143 6.749 11.390 3.801 1.1526 -0.0133 -1.2781 +23251TIP3 OH225144 8.739 9.313 1.097 0.5770 -0.1730 0.5138 +23251TIP3 H125145 8.661 9.324 1.152 -1.5570 -0.0286 -2.3260 +23251TIP3 H225146 8.743 9.219 1.078 2.1917 -0.4618 2.0108 +23252TIP3 OH225147 9.138 1.134 2.917 -0.4360 0.6198 0.4745 +23252TIP3 H125148 9.044 1.153 2.925 -0.9305 -2.2010 2.6701 +23252TIP3 H225149 9.177 1.173 2.995 -0.7025 -2.5575 2.3374 +23253TIP3 OH225150 8.680 6.607 23.415 0.8233 -0.6060 -0.1489 +23253TIP3 H125151 8.644 6.566 23.336 1.0450 -1.3361 0.1148 +23253TIP3 H225152 8.736 6.677 23.382 0.1673 -0.2854 -0.6035 +23254TIP3 OH225153 0.573 11.553 23.330 0.0443 -0.3301 -0.4489 +23254TIP3 H125154 0.579 11.646 23.351 -0.4914 -0.1235 -1.1532 +23254TIP3 H225155 0.512 11.550 23.256 1.7107 -1.0207 -1.8601 +23255TIP3 OH225156 6.126 5.672 22.131 0.5862 0.3847 -0.0228 +23255TIP3 H125157 6.045 5.721 22.117 1.7956 2.2787 -0.8966 +23255TIP3 H225158 6.179 5.691 22.053 1.2290 -2.1964 -0.2951 +23256TIP3 OH225159 1.061 8.152 0.026 0.0306 0.0259 -0.5448 +23256TIP3 H125160 1.008 8.154 0.105 -1.8055 -0.0891 -1.7294 +23256TIP3 H225161 1.128 8.085 0.043 -1.0226 -0.7908 0.4708 +23257TIP3 OH225162 7.453 3.446 20.404 -0.3702 0.3056 -0.5071 +23257TIP3 H125163 7.518 3.517 20.406 0.6316 -0.5860 0.0825 +23257TIP3 H225164 7.390 3.469 20.472 1.6190 -0.8120 1.8994 +23258TIP3 OH225165 4.434 6.380 19.932 -0.2062 0.2689 0.3179 +23258TIP3 H125166 4.380 6.315 19.887 0.0618 2.8037 -4.3707 +23258TIP3 H225167 4.372 6.431 19.985 -1.3497 -0.4677 -0.2691 +23259TIP3 OH225168 11.035 8.245 23.186 -0.0710 -0.5979 -0.0582 +23259TIP3 H125169 11.058 8.234 23.094 -1.1521 -0.0530 -0.4150 +23259TIP3 H225170 11.000 8.334 23.191 -0.7409 -0.8957 0.7240 +23260TIP3 OH225171 7.473 4.760 10.371 -0.5183 -0.3958 -0.4576 +23260TIP3 H125172 7.420 4.762 10.292 -2.0029 -0.9928 0.4833 +23260TIP3 H225173 7.480 4.852 10.397 -2.1563 -0.3796 0.0528 +23261TIP3 OH225174 3.510 4.793 12.597 -0.6944 0.7072 -0.2070 +23261TIP3 H125175 3.487 4.739 12.521 -2.1833 1.3737 -0.2809 +23261TIP3 H225176 3.595 4.830 12.576 -0.4455 -0.2267 -0.9191 +23262TIP3 OH225177 3.649 6.527 20.269 -0.1838 0.1600 -0.4506 +23262TIP3 H125178 3.628 6.620 20.262 -2.4603 -0.3897 -2.2432 +23262TIP3 H225179 3.737 6.525 20.307 -0.5860 2.9728 0.9101 +23263TIP3 OH225180 7.166 7.238 2.069 -0.4554 -0.3056 0.0234 +23263TIP3 H125181 7.130 7.153 2.093 -1.2969 -0.1435 -0.6121 +23263TIP3 H225182 7.240 7.218 2.012 0.1905 -0.6360 0.9672 +23264TIP3 OH225183 10.898 9.043 21.561 0.4187 0.4628 -0.3930 +23264TIP3 H125184 10.842 9.113 21.528 0.0541 0.1177 -0.5104 +23264TIP3 H225185 10.914 8.987 21.485 -2.8094 -1.9750 0.4959 +23265TIP3 OH225186 11.154 10.685 0.249 -0.2939 -0.2643 -0.1276 +23265TIP3 H125187 11.118 10.598 0.266 0.8449 -0.6246 0.5392 +23265TIP3 H225188 11.246 10.670 0.229 -0.1734 0.7565 -0.4141 +23266TIP3 OH225189 1.773 3.452 0.807 0.3149 -0.4915 -0.6217 +23266TIP3 H125190 1.751 3.411 0.891 -0.8393 -0.4110 -0.8667 +23266TIP3 H225191 1.688 3.479 0.770 0.8810 0.2987 -1.3936 +23267TIP3 OH225192 3.757 6.225 23.406 0.1520 0.2815 -0.3654 +23267TIP3 H125193 3.801 6.272 23.476 1.2173 1.8983 -2.0524 +23267TIP3 H225194 3.676 6.274 23.392 -0.2629 -0.2882 -0.0194 +23268TIP3 OH225195 1.589 9.664 3.238 0.4602 -0.6015 0.1821 +23268TIP3 H125196 1.591 9.721 3.316 -1.5706 0.6328 -0.6042 +23268TIP3 H225197 1.610 9.723 3.166 -0.7252 -1.0434 -0.5410 +23269TIP3 OH225198 1.828 5.827 2.478 0.2970 0.8034 0.7152 +23269TIP3 H125199 1.862 5.775 2.551 -0.7074 -0.4094 0.3526 +23269TIP3 H225200 1.896 5.824 2.412 0.6112 0.6812 1.0403 +23270TIP3 OH225201 3.405 10.331 1.971 -0.4529 1.0261 -0.0545 +23270TIP3 H125202 3.410 10.426 1.969 -1.2379 1.0733 -0.0035 +23270TIP3 H225203 3.477 10.305 2.029 0.0630 1.5544 -0.4490 +23271TIP3 OH225204 6.310 0.690 14.272 0.1247 0.2973 0.0704 +23271TIP3 H125205 6.369 0.765 14.282 1.3080 -0.3824 -1.3221 +23271TIP3 H225206 6.336 0.629 14.341 0.6038 0.2909 -0.1115 +23272TIP3 OH225207 9.847 6.416 11.874 -0.1045 -0.6644 0.7073 +23272TIP3 H125208 9.777 6.420 11.939 -0.8593 -0.9972 -0.0550 +23272TIP3 H225209 9.891 6.333 11.893 -0.2447 -0.7034 0.8740 +23273TIP3 OH225210 4.293 5.229 1.620 0.7043 0.2684 -0.2582 +23273TIP3 H125211 4.306 5.151 1.674 -0.6783 -0.6985 -1.2310 +23273TIP3 H225212 4.344 5.213 1.541 1.9191 1.2224 0.3142 +23274TIP3 OH225213 1.007 4.623 2.269 -0.1409 0.8081 0.1234 +23274TIP3 H125214 1.026 4.713 2.243 0.5878 0.9898 1.2477 +23274TIP3 H225215 1.091 4.589 2.299 -0.1232 -0.6703 -1.4369 +23275TIP3 OH225216 8.477 1.553 22.171 0.5791 0.4285 -0.5078 +23275TIP3 H125217 8.457 1.462 22.150 1.0067 0.2777 -0.2780 +23275TIP3 H225218 8.572 1.554 22.186 0.2005 0.2728 2.5108 +23276TIP3 OH225219 11.516 4.535 23.396 -0.3738 -0.0678 0.0541 +23276TIP3 H125220 11.449 4.478 23.433 -0.7806 0.9167 0.8972 +23276TIP3 H225221 11.501 4.532 23.302 -0.2841 -1.4550 0.0642 +23277TIP3 OH225222 5.265 8.880 10.987 0.2155 0.4547 0.4189 +23277TIP3 H125223 5.190 8.829 11.018 -3.0042 1.8708 -4.0065 +23277TIP3 H225224 5.263 8.960 11.038 -2.7172 1.3120 -0.8513 +23278TIP3 OH225225 7.025 7.661 21.650 0.1289 0.0559 -0.7372 +23278TIP3 H125226 7.110 7.686 21.615 -0.0602 0.4089 -0.9592 +23278TIP3 H225227 6.998 7.736 21.703 0.6583 -0.6921 0.6407 +23279TIP3 OH225228 9.474 4.923 21.626 0.4145 -0.2069 -0.1899 +23279TIP3 H125229 9.508 4.947 21.540 -0.4745 -0.2026 -0.5457 +23279TIP3 H225230 9.379 4.917 21.614 0.3013 -0.4397 0.7337 +23280TIP3 OH225231 2.832 3.210 22.979 -0.0224 -0.0417 -0.0714 +23280TIP3 H125232 2.892 3.137 22.993 -1.0572 -0.9353 -0.1206 +23280TIP3 H225233 2.861 3.250 22.897 1.4642 0.5406 0.7170 +23281TIP3 OH225234 5.635 3.344 22.664 -0.1125 0.6050 0.2575 +23281TIP3 H125235 5.615 3.260 22.625 2.9625 0.2966 -0.9688 +23281TIP3 H225236 5.588 3.408 22.610 -1.1065 -0.2152 0.1376 +23282TIP3 OH225237 7.298 9.454 20.553 -0.5822 -0.6821 -0.0985 +23282TIP3 H125238 7.240 9.451 20.477 -2.0187 -0.5462 0.9565 +23282TIP3 H225239 7.240 9.449 20.628 0.5975 1.6158 1.0742 +23283TIP3 OH225240 9.846 8.244 20.781 -0.1768 0.2837 -0.3063 +23283TIP3 H125241 9.800 8.204 20.707 2.5023 -1.0893 -1.3495 +23283TIP3 H225242 9.856 8.173 20.844 0.4903 0.5436 -0.1149 +23284TIP3 OH225243 9.384 6.816 23.372 0.1980 0.1563 -0.0643 +23284TIP3 H125244 9.437 6.763 23.312 -0.7267 0.2093 -0.9508 +23284TIP3 H225245 9.312 6.758 23.397 1.1624 -0.2708 1.9427 +23285TIP3 OH225246 5.789 5.351 1.668 0.0205 0.7850 -0.2336 +23285TIP3 H125247 5.827 5.319 1.587 -0.5138 0.7857 -0.4862 +23285TIP3 H225248 5.764 5.272 1.716 -0.4988 0.8050 -0.4716 +23286TIP3 OH225249 6.721 5.596 20.020 0.2135 -0.1558 -0.1722 +23286TIP3 H125250 6.667 5.651 19.964 -0.1562 -2.4714 -2.2304 +23286TIP3 H225251 6.733 5.515 19.971 2.0666 -1.3386 2.0253 +23287TIP3 OH225252 11.661 4.176 8.408 -0.4121 -0.3727 -0.4594 +23287TIP3 H125253 11.572 4.209 8.421 -0.0076 1.0347 -1.0204 +23287TIP3 H225254 11.718 4.251 8.427 0.6504 -1.1749 -0.3368 +23288TIP3 OH225255 11.674 9.416 21.584 -0.8839 0.5403 0.0701 +23288TIP3 H125256 11.588 9.457 21.572 -1.1069 -0.0935 -0.6094 +23288TIP3 H225257 11.686 9.363 21.505 0.0512 0.4681 0.2474 +23289TIP3 OH225258 5.138 4.195 3.021 0.0085 0.2632 -0.0366 +23289TIP3 H125259 5.127 4.134 3.093 -0.5034 0.2647 -0.1109 +23289TIP3 H225260 5.157 4.140 2.945 1.7391 0.3210 0.3112 +23290TIP3 OH225261 3.599 4.932 1.217 0.3068 -0.5216 0.4292 +23290TIP3 H125262 3.646 4.982 1.284 0.3418 0.2410 -0.1402 +23290TIP3 H225263 3.507 4.938 1.243 0.4601 -1.5609 1.2538 +23291TIP3 OH225264 4.217 2.457 20.404 0.3072 -0.0672 -0.2585 +23291TIP3 H125265 4.226 2.405 20.324 -0.3228 -1.4185 0.5322 +23291TIP3 H225266 4.232 2.547 20.375 -0.8224 -0.4089 -2.0887 +23292TIP3 OH225267 0.082 2.766 21.221 0.1917 0.7131 -0.7229 +23292TIP3 H125268 -0.003 2.771 21.178 0.3014 0.1936 -1.0055 +23292TIP3 H225269 0.134 2.707 21.165 0.1196 -0.5220 0.4679 +23293TIP3 OH225270 4.597 5.134 21.764 0.5207 1.0365 -0.1033 +23293TIP3 H125271 4.566 5.203 21.706 -0.7158 -0.2425 -1.0531 +23293TIP3 H225272 4.541 5.140 21.841 1.1514 1.7665 0.3132 +23294TIP3 OH225273 8.465 7.416 19.606 -0.1741 0.0114 0.3209 +23294TIP3 H125274 8.535 7.447 19.549 -0.7056 -0.0956 -0.4096 +23294TIP3 H225275 8.404 7.372 19.547 -0.0775 -1.2911 1.1557 +23295TIP3 OH225276 11.382 6.356 3.040 0.5251 0.6486 -0.3076 +23295TIP3 H125277 11.467 6.313 3.027 1.5333 2.5264 -0.3517 +23295TIP3 H225278 11.403 6.450 3.043 -1.5436 1.1576 -0.1552 +23296TIP3 OH225279 1.217 7.037 19.110 0.0932 -0.6191 -0.2000 +23296TIP3 H125280 1.130 7.003 19.131 -0.9022 1.0098 -1.4903 +23296TIP3 H225281 1.233 7.105 19.175 -0.8219 0.9431 -1.5243 +23297TIP3 OH225282 11.436 9.440 0.488 0.0425 0.5022 0.3439 +23297TIP3 H125283 11.476 9.356 0.512 -1.0193 0.0548 0.5975 +23297TIP3 H225284 11.495 9.476 0.422 0.4682 -0.4950 0.1562 +23298TIP3 OH225285 6.134 7.258 19.992 -0.0241 -0.0685 -0.2362 +23298TIP3 H125286 6.143 7.279 19.899 1.1667 0.8309 0.0635 +23298TIP3 H225287 6.174 7.332 20.038 1.3884 -1.4803 0.9476 +23299TIP3 OH225288 6.312 11.671 1.486 -0.2354 -0.5266 0.0819 +23299TIP3 H125289 6.330 11.738 1.420 -2.4669 0.1554 0.0762 +23299TIP3 H225290 6.321 11.588 1.440 0.4487 -0.1598 -0.4668 +23300TIP3 OH225291 2.446 10.102 19.944 -0.9998 0.4087 -0.7504 +23300TIP3 H125292 2.401 10.080 19.863 0.2036 -1.6593 -0.9218 +23300TIP3 H225293 2.395 10.060 20.013 -0.3189 -0.4801 -0.7737 +23301TIP3 OH225294 8.713 6.942 1.098 0.3680 -0.0951 -0.2214 +23301TIP3 H125295 8.619 6.923 1.104 0.4468 -0.5515 -0.4003 +23301TIP3 H225296 8.749 6.869 1.048 0.8719 -0.0948 0.1360 +23302TIP3 OH225297 0.918 4.109 2.637 -0.0724 -0.3064 0.1581 +23302TIP3 H125298 0.920 4.100 2.732 -1.5170 0.9642 0.3346 +23302TIP3 H225299 0.990 4.169 2.617 0.6248 -1.0567 0.3706 +23303TIP3 OH225300 11.253 0.340 2.131 -0.0675 -0.4226 0.2510 +23303TIP3 H125301 11.160 0.357 2.121 0.1933 0.7985 -0.2640 +23303TIP3 H225302 11.295 0.388 2.060 0.8906 -1.7812 -0.1435 +23304TIP3 OH225303 1.383 0.861 22.952 -0.1042 -0.8097 -0.0200 +23304TIP3 H125304 1.386 0.803 23.028 -1.0580 2.3352 2.6575 +23304TIP3 H225305 1.469 0.902 22.950 0.1611 -1.3801 -1.1540 +23305TIP3 OH225306 3.563 1.489 1.811 0.4287 -0.5148 0.1981 +23305TIP3 H125307 3.642 1.488 1.866 -0.1675 0.1625 1.0938 +23305TIP3 H225308 3.541 1.397 1.799 2.2772 -0.7928 -1.4394 +23306TIP3 OH225309 11.152 9.779 1.243 0.0995 -0.4098 0.0234 +23306TIP3 H125310 11.244 9.755 1.254 0.9435 1.4672 -2.1513 +23306TIP3 H225311 11.106 9.696 1.234 1.5257 -1.3862 1.2681 +23307TIP3 OH225312 9.774 5.659 3.961 -0.0805 0.1248 -0.7134 +23307TIP3 H125313 9.779 5.611 4.044 0.6782 -0.1476 -0.9098 +23307TIP3 H225314 9.859 5.646 3.921 1.2196 3.8567 0.4166 +23308TIP3 OH225315 0.038 2.862 13.339 -0.5688 0.1292 0.1565 +23308TIP3 H125316 0.091 2.837 13.264 -0.7702 -0.6770 0.2720 +23308TIP3 H225317 0.027 2.957 13.331 0.6568 0.2703 -0.0065 +23309TIP3 OH225318 2.228 2.349 1.766 0.1041 -0.1000 -0.1635 +23309TIP3 H125319 2.149 2.307 1.731 -0.1948 0.8881 -0.7147 +23309TIP3 H225320 2.296 2.282 1.758 -0.1406 -0.2016 -1.9554 +23310TIP3 OH225321 3.493 2.697 19.392 -0.0554 0.4195 -0.3432 +23310TIP3 H125322 3.557 2.760 19.357 1.6120 -1.3908 -0.6844 +23310TIP3 H225323 3.470 2.642 19.317 0.1466 -0.7218 0.4194 +23311TIP3 OH225324 9.878 6.139 20.277 -0.3593 0.0290 0.5141 +23311TIP3 H125325 9.959 6.104 20.241 -0.2282 0.8939 -0.0623 +23311TIP3 H225326 9.905 6.198 20.348 -0.4662 0.4762 0.1875 +23312TIP3 OH225327 6.526 4.955 22.745 0.2215 -0.0044 0.2984 +23312TIP3 H125328 6.437 4.983 22.720 0.3100 0.9029 0.9312 +23312TIP3 H225329 6.513 4.897 22.820 0.1369 -0.1329 0.1830 +23313TIP3 OH225330 10.433 8.426 7.683 -0.2640 -0.9999 -0.1777 +23313TIP3 H125331 10.402 8.516 7.690 -1.3118 -1.4174 0.7546 +23313TIP3 H225332 10.528 8.433 7.682 -0.1841 -0.0465 3.2699 +23314TIP3 OH225333 1.904 6.325 22.982 0.3449 0.4025 0.2868 +23314TIP3 H125334 1.949 6.406 22.962 0.8178 0.7463 2.5059 +23314TIP3 H225335 1.939 6.297 23.067 -0.9483 -1.2753 0.3473 +23315TIP3 OH225336 0.779 0.562 10.369 0.4141 -0.1164 -0.0277 +23315TIP3 H125337 0.836 0.620 10.419 0.6804 0.3207 -0.8252 +23315TIP3 H225338 0.839 0.507 10.318 0.1636 -1.0440 0.6440 +23316TIP3 OH225339 7.443 9.362 20.853 -0.5693 -0.1918 -0.1747 +23316TIP3 H125340 7.367 9.415 20.829 -1.6223 -1.8119 -0.5501 +23316TIP3 H225341 7.406 9.279 20.884 1.0245 -0.8095 0.1788 +23317TIP3 OH225342 10.914 5.262 1.274 0.6007 0.3606 0.0159 +23317TIP3 H125343 10.923 5.348 1.232 -1.9015 -0.2132 -1.9357 +23317TIP3 H225344 10.826 5.232 1.249 1.4436 -2.8537 0.4741 +23318TIP3 OH225345 9.885 3.977 4.424 0.2341 0.1450 0.0539 +23318TIP3 H125346 9.902 3.928 4.344 1.0901 -0.4417 0.5746 +23318TIP3 H225347 9.933 3.930 4.492 -1.5938 -0.2122 1.1929 +23319TIP3 OH225348 9.365 2.778 13.957 0.1175 -0.5299 0.2328 +23319TIP3 H125349 9.328 2.841 13.895 1.6822 2.5541 2.1717 +23319TIP3 H225350 9.409 2.713 13.903 -1.1124 0.3220 -1.8977 +23320TIP3 OH225351 9.352 4.531 22.688 -0.4041 0.9174 -0.3264 +23320TIP3 H125352 9.424 4.583 22.653 0.1221 -1.2103 -2.7000 +23320TIP3 H225353 9.389 4.485 22.763 0.6174 0.1938 -1.2500 +23321TIP3 OH225354 2.828 11.643 23.386 -0.5248 0.3098 -0.9030 +23321TIP3 H125355 2.888 11.666 23.316 0.0970 0.6606 -0.2633 +23321TIP3 H225356 2.845 11.708 23.455 -1.4601 0.2697 -0.6148 +23322TIP3 OH225357 4.056 8.667 19.093 -0.5098 -0.0887 -0.0752 +23322TIP3 H125358 3.986 8.711 19.045 -0.3828 -1.1586 -1.2934 +23322TIP3 H225359 4.042 8.693 19.184 -2.1660 0.1415 -0.3604 +23323TIP3 OH225360 6.507 10.906 1.064 -0.2483 -0.2464 0.0412 +23323TIP3 H125361 6.423 10.865 1.085 -0.3065 0.3751 1.0596 +23323TIP3 H225362 6.522 10.882 0.972 -2.1174 0.6329 -0.5451 +23324TIP3 OH225363 1.669 7.684 19.037 0.0453 -0.1988 -0.2747 +23324TIP3 H125364 1.582 7.720 19.026 0.6922 1.6923 0.5153 +23324TIP3 H225365 1.657 7.589 19.030 -1.6550 0.1013 -2.8959 +23325TIP3 OH225366 4.276 6.533 20.167 0.6276 0.1110 -0.0991 +23325TIP3 H125367 4.215 6.541 20.094 2.4176 0.7562 -1.5989 +23325TIP3 H225368 4.245 6.596 20.232 -0.4120 0.2655 -0.7348 +23326TIP3 OH225369 6.435 9.125 21.377 -0.3209 0.4540 -0.1204 +23326TIP3 H125370 6.409 9.032 21.376 -0.0669 0.3811 -1.7728 +23326TIP3 H225371 6.393 9.162 21.300 -0.4344 1.7456 0.5418 +23327TIP3 OH225372 8.470 5.930 21.595 0.0472 0.2803 0.4888 +23327TIP3 H125373 8.377 5.947 21.612 0.3413 1.3604 1.1663 +23327TIP3 H225374 8.490 5.983 21.518 -0.1083 -0.6995 -0.2403 +23328TIP3 OH225375 10.255 2.250 1.308 -0.4279 -0.5269 -0.7490 +23328TIP3 H125376 10.212 2.232 1.392 1.1768 -2.2501 -0.2527 +23328TIP3 H225377 10.182 2.260 1.246 -1.6135 -0.0825 0.6526 +23329TIP3 OH225378 10.754 10.965 23.460 -0.7391 -0.5007 -0.4493 +23329TIP3 H125379 10.837 10.925 23.487 -0.8612 -2.3792 -2.5046 +23329TIP3 H225380 10.690 10.932 23.523 -0.3927 -1.4574 -0.5858 +23330TIP3 OH225381 4.968 9.276 1.923 0.2595 -0.5612 -0.0332 +23330TIP3 H125382 4.977 9.322 1.839 -0.2788 -1.7220 -0.7544 +23330TIP3 H225383 4.979 9.344 1.989 2.6499 0.0735 -0.9962 +23331TIP3 OH225384 2.593 6.258 2.033 -0.1233 -0.2265 0.4164 +23331TIP3 H125385 2.625 6.169 2.049 0.3521 -0.4349 -1.4222 +23331TIP3 H225386 2.507 6.246 1.991 -0.6429 0.2238 1.3314 +23332TIP3 OH225387 7.436 8.518 3.547 0.9349 0.2084 0.0950 +23332TIP3 H125388 7.513 8.556 3.505 -0.1893 2.8150 0.2249 +23332TIP3 H225389 7.378 8.592 3.563 -0.9149 -1.4378 1.5153 +23333TIP3 OH225390 9.692 9.611 21.863 0.5812 0.7748 -0.1804 +23333TIP3 H125391 9.684 9.527 21.908 -1.2140 0.7028 -0.6013 +23333TIP3 H225392 9.749 9.663 21.921 -1.3071 0.5397 2.0104 +23334TIP3 OH225393 2.619 8.297 2.236 0.6135 0.0839 -0.3001 +23334TIP3 H125394 2.590 8.357 2.304 -1.9642 0.1507 -1.3075 +23334TIP3 H225395 2.593 8.210 2.268 0.2871 0.0137 -0.7347 +23335TIP3 OH225396 6.055 11.722 21.366 -0.1248 0.2242 0.0318 +23335TIP3 H125397 6.121 11.675 21.316 1.6131 1.9373 0.5672 +23335TIP3 H225398 6.071 11.696 21.457 0.0724 0.8861 0.1983 +23336TIP3 OH225399 2.271 5.493 3.346 -0.1726 0.1775 0.3908 +23336TIP3 H125400 2.286 5.486 3.251 1.3454 -1.0038 0.6821 +23336TIP3 H225401 2.196 5.435 3.363 -0.0487 -0.0977 0.0064 +23337TIP3 OH225402 3.093 0.423 23.433 -0.5062 -0.2423 -0.1844 +23337TIP3 H125403 3.134 0.424 23.520 -0.9622 0.1789 0.0288 +23337TIP3 H225404 3.162 0.390 23.375 0.6693 1.8898 -0.1050 +23338TIP3 OH225405 2.103 0.435 2.990 -0.2467 0.1745 0.1579 +23338TIP3 H125406 2.136 0.362 2.938 -2.5796 0.4493 -1.9056 +23338TIP3 H225407 2.138 0.513 2.946 -0.3369 0.3645 0.4234 +23339TIP3 OH225408 4.921 9.993 20.635 0.1895 1.0337 0.0203 +23339TIP3 H125409 4.897 9.904 20.661 0.3321 1.0955 0.3641 +23339TIP3 H225410 4.972 9.982 20.555 -1.5577 0.9418 -1.1363 +23340TIP3 OH225411 9.564 8.833 23.048 -0.4424 0.7360 0.0354 +23340TIP3 H125412 9.621 8.802 23.118 0.6663 2.7143 0.0837 +23340TIP3 H225413 9.596 8.790 22.969 0.0976 0.6099 0.3220 +23341TIP3 OH225414 5.112 8.801 22.446 0.2808 0.2284 -0.4745 +23341TIP3 H125415 5.073 8.886 22.467 -0.4734 -0.7344 2.4528 +23341TIP3 H225416 5.202 8.822 22.421 0.3030 1.8770 0.7810 +23342TIP3 OH225417 2.436 9.071 3.572 -0.2581 0.6933 -0.0952 +23342TIP3 H125418 2.344 9.085 3.550 -0.3657 0.0752 -0.0748 +23342TIP3 H225419 2.472 9.026 3.495 0.6089 2.9448 -1.0865 +23343TIP3 OH225420 7.213 10.231 19.930 -0.1439 -0.1209 -0.4178 +23343TIP3 H125421 7.268 10.157 19.903 0.3558 -0.5331 1.5462 +23343TIP3 H225422 7.249 10.257 20.015 -1.8518 0.8013 0.0518 +23344TIP3 OH225423 9.363 1.367 0.237 0.0953 0.2473 0.2262 +23344TIP3 H125424 9.352 1.308 0.312 0.5406 -1.0895 -0.7205 +23344TIP3 H225425 9.365 1.309 0.161 -0.4999 1.5836 -0.8518 +23345TIP3 OH225426 6.835 0.309 23.286 0.4511 -0.0482 0.5739 +23345TIP3 H125427 6.850 0.359 23.205 -0.7085 -0.0684 0.3185 +23345TIP3 H225428 6.849 0.218 23.261 -0.9529 -0.1638 0.0765 +23346TIP3 OH225429 8.359 1.912 21.728 0.1482 0.1423 0.5048 +23346TIP3 H125430 8.408 1.962 21.793 -2.3381 0.3782 2.3526 +23346TIP3 H225431 8.285 1.968 21.706 -1.1796 -1.5424 0.4847 +23347TIP3 OH225432 10.569 10.273 2.153 -0.0848 -0.2089 -0.0042 +23347TIP3 H125433 10.516 10.336 2.201 -1.0641 -0.1851 -1.0739 +23347TIP3 H225434 10.652 10.318 2.137 -0.3424 0.3691 0.2700 +23348TIP3 OH225435 1.480 1.965 2.346 -0.2724 -0.0744 0.4380 +23348TIP3 H125436 1.400 1.913 2.355 -0.9301 0.4543 -1.6256 +23348TIP3 H225437 1.526 1.926 2.272 1.6339 -0.6113 1.8377 +23349TIP3 OH225438 4.882 6.512 23.370 0.1419 0.7075 0.4663 +23349TIP3 H125439 4.929 6.515 23.453 1.0561 2.2116 -0.0652 +23349TIP3 H225440 4.894 6.599 23.332 -0.8344 0.2748 -0.9292 +23350TIP3 OH225441 10.983 7.958 20.322 0.1282 -0.5744 -0.0692 +23350TIP3 H125442 11.006 8.042 20.283 -0.2250 0.3953 1.6923 +23350TIP3 H225443 10.889 7.966 20.342 -0.1722 -1.8261 -0.9002 +23351TIP3 OH225444 11.139 4.924 19.749 0.4052 -0.3426 0.2788 +23351TIP3 H125445 11.056 4.971 19.739 0.5228 -0.4867 -1.7473 +23351TIP3 H225446 11.203 4.992 19.772 0.2310 0.2246 -0.8565 +23352TIP3 OH225447 3.960 7.127 14.661 -0.1144 -0.2626 0.4118 +23352TIP3 H125448 3.884 7.070 14.672 -1.2806 1.1221 -0.0757 +23352TIP3 H225449 3.963 7.145 14.567 -1.0296 2.0500 0.7552 +23353TIP3 OH225450 5.827 7.234 0.703 -0.0739 0.3849 0.1026 +23353TIP3 H125451 5.819 7.146 0.740 -0.1857 -0.0738 -0.9799 +23353TIP3 H225452 5.918 7.258 0.718 0.2363 -0.3578 -0.5270 +23354TIP3 OH225453 2.723 7.060 0.075 -0.2119 0.3475 0.3389 +23354TIP3 H125454 2.773 7.040 0.154 0.0929 -1.4345 -0.2642 +23354TIP3 H225455 2.728 7.155 0.067 0.9966 0.4241 1.6529 +23355TIP3 OH225456 8.075 4.640 21.822 -0.2555 -0.0503 -0.1007 +23355TIP3 H125457 7.989 4.632 21.865 -0.2865 -0.9824 -0.3229 +23355TIP3 H225458 8.080 4.564 21.764 0.3603 0.4683 -0.7374 +23356TIP3 OH225459 2.759 11.158 23.465 -0.0368 0.5326 0.1543 +23356TIP3 H125460 2.774 11.068 23.435 0.6582 1.1210 -1.3919 +23356TIP3 H225461 2.674 11.182 23.429 -0.2456 0.4893 0.6100 +23357TIP3 OH225462 7.906 1.455 22.804 -0.2060 -0.0100 0.1715 +23357TIP3 H125463 7.896 1.368 22.844 -1.2374 0.4576 0.9665 +23357TIP3 H225464 7.871 1.445 22.715 1.1504 -0.7914 -0.3081 +23358TIP3 OH225465 6.895 4.407 2.911 -0.1527 0.1344 0.5908 +23358TIP3 H125466 6.969 4.352 2.884 0.3760 0.1641 1.9004 +23358TIP3 H225467 6.899 4.483 2.852 0.6501 -0.0275 0.4225 +23359TIP3 OH225468 11.325 7.095 19.447 0.3322 -0.1558 0.1751 +23359TIP3 H125469 11.374 7.101 19.529 -0.8214 0.5522 0.8306 +23359TIP3 H225470 11.260 7.026 19.463 0.3708 -0.3044 -0.2987 +23360TIP3 OH225471 5.716 5.761 2.553 -0.6094 -0.5339 0.6966 +23360TIP3 H125472 5.676 5.691 2.502 -0.1377 -0.4153 0.1606 +23360TIP3 H225473 5.724 5.834 2.493 0.4950 -0.5865 0.7585 +23361TIP3 OH225474 9.355 10.125 9.323 0.2325 0.0416 -0.0172 +23361TIP3 H125475 9.380 10.212 9.292 -0.2531 0.7806 1.5769 +23361TIP3 H225476 9.266 10.113 9.292 0.2977 0.1036 -0.2332 +23362TIP3 OH225477 4.988 0.907 3.119 -0.3225 -0.0178 -0.9145 +23362TIP3 H125478 4.922 0.954 3.170 1.4125 1.0538 0.4314 +23362TIP3 H225479 5.019 0.971 3.054 0.4995 0.0119 -0.5037 +23363TIP3 OH225480 4.540 6.366 22.670 -0.1690 -0.4302 -0.2790 +23363TIP3 H125481 4.507 6.424 22.602 -1.2055 0.8500 1.2113 +23363TIP3 H225482 4.496 6.397 22.750 0.3225 -2.4016 0.8160 +23364TIP3 OH225483 2.171 8.611 22.447 0.1133 0.1378 -0.6130 +23364TIP3 H125484 2.193 8.686 22.502 -3.2060 0.5744 0.3437 +23364TIP3 H225485 2.144 8.650 22.364 1.0155 -0.2439 -1.1076 +23365TIP3 OH225486 4.753 6.719 6.640 0.3344 -0.5850 -0.0048 +23365TIP3 H125487 4.706 6.686 6.717 0.9787 -0.6300 0.3776 +23365TIP3 H225488 4.812 6.785 6.675 -0.7546 0.8269 -0.7297 +23366TIP3 OH225489 3.711 10.266 1.619 -0.2034 -0.2313 0.3490 +23366TIP3 H125490 3.639 10.203 1.632 0.1521 -0.2670 2.6807 +23366TIP3 H225491 3.667 10.349 1.602 -0.7359 -0.5836 -0.0631 +23367TIP3 OH225492 5.826 2.642 15.046 0.1127 -0.2121 0.3070 +23367TIP3 H125493 5.740 2.599 15.050 0.3588 -0.7494 -0.0071 +23367TIP3 H225494 5.831 2.693 15.127 -0.7920 0.3992 -0.0009 +23368TIP3 OH225495 6.406 8.286 2.993 -0.2363 -0.2394 0.0097 +23368TIP3 H125496 6.357 8.321 2.919 0.1644 1.4874 0.5137 +23368TIP3 H225497 6.408 8.191 2.978 -3.6954 -0.4442 -0.0294 +23369TIP3 OH225498 4.500 7.690 3.579 0.3942 -0.2294 -0.0416 +23369TIP3 H125499 4.546 7.771 3.603 -0.8309 -0.3693 3.4543 +23369TIP3 H225500 4.413 7.719 3.552 0.3913 -0.3045 -0.1110 +23370TIP3 OH225501 9.456 6.153 20.492 -0.3834 -0.5291 0.2598 +23370TIP3 H125502 9.533 6.119 20.536 1.6422 -0.2089 -2.7123 +23370TIP3 H225503 9.476 6.245 20.476 -2.8630 0.4696 2.2150 +23371TIP3 OH225504 4.987 9.551 3.330 -0.6242 -0.3482 0.0707 +23371TIP3 H125505 5.077 9.521 3.342 -0.9830 -0.6512 2.4810 +23371TIP3 H225506 4.962 9.518 3.243 0.9300 -1.9765 0.1897 +23372TIP3 OH225507 3.951 5.824 21.819 -0.2145 -0.8152 -0.4063 +23372TIP3 H125508 3.883 5.891 21.818 -0.5784 -1.1556 0.3918 +23372TIP3 H225509 4.002 5.840 21.740 -0.5381 0.1465 -0.4275 +23373TIP3 OH225510 2.725 9.924 20.073 -0.5275 0.1017 0.2116 +23373TIP3 H125511 2.792 9.955 20.133 -2.2968 -1.6538 3.3763 +23373TIP3 H225512 2.696 10.002 20.026 -0.2886 2.0073 3.0160 +23374TIP3 OH225513 8.043 1.746 12.473 -0.5478 -0.1053 0.1699 +23374TIP3 H125514 8.032 1.652 12.489 -0.3008 -0.2571 -0.5233 +23374TIP3 H225515 8.137 1.761 12.482 -0.2561 -0.3833 -2.0201 +23375TIP3 OH225516 0.726 7.203 20.147 -0.1956 -0.0015 0.0768 +23375TIP3 H125517 0.756 7.209 20.056 -0.3726 -0.6969 -0.0281 +23375TIP3 H225518 0.696 7.292 20.168 -0.1358 0.1668 -0.5332 +23376TIP3 OH225519 0.456 1.111 2.463 -0.6240 -0.4569 0.3463 +23376TIP3 H125520 0.364 1.085 2.476 -0.8666 -0.0808 -0.5170 +23376TIP3 H225521 0.451 1.182 2.399 0.2526 -0.2226 0.5331 +23377TIP3 OH225522 7.794 8.031 22.802 -0.6776 0.0349 0.2333 +23377TIP3 H125523 7.783 7.937 22.815 -1.8758 0.1693 0.3874 +23377TIP3 H225524 7.822 8.064 22.887 2.3747 -0.4823 -0.4663 +23378TIP3 OH225525 11.436 7.829 2.153 -0.5355 0.0288 0.1085 +23378TIP3 H125526 11.384 7.905 2.178 0.2091 -0.0683 2.1736 +23378TIP3 H225527 11.475 7.853 2.069 -2.4860 0.7908 -0.6326 +23379TIP3 OH225528 6.075 6.974 0.379 -0.3343 -0.0082 0.6233 +23379TIP3 H125529 6.060 7.066 0.355 1.0551 0.5837 1.8066 +23379TIP3 H225530 6.090 6.977 0.474 -0.5242 -1.5073 0.7130 +23380TIP3 OH225531 7.654 3.734 2.932 0.2016 -0.4479 0.2466 +23380TIP3 H125532 7.693 3.666 2.987 -0.9756 -0.5455 1.0012 +23380TIP3 H225533 7.621 3.687 2.855 1.8423 -0.3128 -0.5797 +23381TIP3 OH225534 4.655 5.858 11.888 0.0165 -0.1092 0.6923 +23381TIP3 H125535 4.633 5.946 11.858 -1.8611 -0.9497 -0.6538 +23381TIP3 H225536 4.700 5.871 11.971 -0.0161 2.1144 0.4217 +23382TIP3 OH225537 5.004 0.865 14.676 0.5714 -0.6927 -0.2295 +23382TIP3 H125538 4.952 0.863 14.595 1.5243 0.7227 -0.9232 +23382TIP3 H225539 4.976 0.788 14.724 -1.2341 -0.6731 -1.1543 +23383TIP3 OH225540 4.140 0.473 20.505 -0.2326 0.1786 0.0466 +23383TIP3 H125541 4.134 0.528 20.428 0.8507 -0.5157 -0.5623 +23383TIP3 H225542 4.233 0.472 20.527 -0.5260 0.4044 1.3946 +23384TIP3 OH225543 10.618 8.116 2.107 0.5936 -0.1609 -0.6161 +23384TIP3 H125544 10.594 8.190 2.163 -0.5273 -0.9450 -0.0119 +23384TIP3 H225545 10.705 8.090 2.138 0.3368 -0.0614 0.2202 +23385TIP3 OH225546 11.279 11.383 2.581 0.0771 0.4358 0.2931 +23385TIP3 H125547 11.281 11.444 2.655 1.0442 1.0274 -0.1994 +23385TIP3 H225548 11.272 11.438 2.504 -1.6477 -0.2075 -0.0597 +23386TIP3 OH225549 11.521 4.130 0.599 -0.1112 -0.6399 -0.7251 +23386TIP3 H125550 11.554 4.089 0.679 -0.4550 0.3268 -0.0639 +23386TIP3 H225551 11.592 4.120 0.535 -0.0451 -1.8966 -0.4640 +23387TIP3 OH225552 2.468 3.006 19.052 0.8061 0.8080 0.1558 +23387TIP3 H125553 2.392 2.977 19.001 -0.0514 -0.3330 1.9704 +23387TIP3 H225554 2.432 3.031 19.136 2.3738 0.8721 0.8418 +23388TIP3 OH225555 7.504 1.210 21.181 0.2750 -0.1638 0.2972 +23388TIP3 H125556 7.490 1.271 21.108 2.1435 0.9166 0.7684 +23388TIP3 H225557 7.418 1.200 21.222 -0.6362 -0.1182 -1.5073 +23389TIP3 OH225558 7.484 0.759 13.996 0.1929 0.0305 0.1580 +23389TIP3 H125559 7.522 0.750 14.083 0.0202 -1.1665 0.1203 +23389TIP3 H225560 7.441 0.845 13.998 3.5847 1.8806 -0.0956 +23390TIP3 OH225561 7.672 7.496 3.434 -0.4673 0.2885 0.6003 +23390TIP3 H125562 7.742 7.437 3.403 -2.8860 -1.3590 -2.2749 +23390TIP3 H225563 7.612 7.439 3.481 -0.6799 1.3790 1.6773 +23391TIP3 OH225564 9.432 6.929 13.227 0.0817 -0.1598 0.2556 +23391TIP3 H125565 9.489 6.859 13.198 -2.3469 -1.9128 -0.6523 +23391TIP3 H225566 9.390 6.961 13.146 1.0374 2.3535 0.6454 +23392TIP3 OH225567 6.853 1.658 2.699 0.4571 0.3711 -0.1351 +23392TIP3 H125568 6.769 1.673 2.655 -0.2566 -0.2124 1.0008 +23392TIP3 H225569 6.864 1.563 2.698 0.0541 0.2772 1.5879 +23393TIP3 OH225570 3.579 8.991 3.021 0.6047 0.6563 0.0116 +23393TIP3 H125571 3.658 8.972 2.971 -1.2335 -0.3345 -2.7551 +23393TIP3 H225572 3.536 9.061 2.973 -0.4001 0.9648 1.2858 +23394TIP3 OH225573 2.892 2.128 1.839 -0.0870 -0.3899 -0.0288 +23394TIP3 H125574 2.827 2.126 1.768 -0.1608 2.1036 -0.1146 +23394TIP3 H225575 2.840 2.125 1.919 -0.2434 0.2299 -0.1008 +23395TIP3 OH225576 6.940 6.478 4.158 0.4323 -0.2797 0.4258 +23395TIP3 H125577 6.858 6.500 4.202 0.9470 1.4471 0.6210 +23395TIP3 H225578 6.977 6.406 4.209 -1.0799 -1.3020 0.1441 +23396TIP3 OH225579 6.381 3.160 1.436 0.0341 0.0039 0.2286 +23396TIP3 H125580 6.453 3.206 1.393 0.2866 0.3443 1.0017 +23396TIP3 H225581 6.303 3.207 1.409 0.3876 1.7717 2.0595 +23397TIP3 OH225582 10.332 9.197 13.055 -0.2661 -0.2248 0.2139 +23397TIP3 H125583 10.417 9.211 13.094 -0.3184 1.4041 -0.2045 +23397TIP3 H225584 10.348 9.199 12.960 -0.9124 1.3106 0.1099 +23398TIP3 OH225585 0.285 6.688 22.799 -0.1819 -0.3617 -0.4231 +23398TIP3 H125586 0.310 6.780 22.783 1.4238 -1.0346 -2.1684 +23398TIP3 H225587 0.308 6.673 22.891 0.3434 0.7625 -0.3502 +23399TIP3 OH225588 2.273 2.879 20.007 -0.4451 -0.5266 -0.3188 +23399TIP3 H125589 2.281 2.974 19.994 0.0628 -0.6509 -0.9333 +23399TIP3 H225590 2.181 2.860 19.986 -0.4268 -0.2395 -0.6660 +23400TIP3 OH225591 3.773 5.023 21.377 0.2426 1.0733 0.4206 +23400TIP3 H125592 3.727 4.955 21.427 2.1234 0.5722 1.5374 +23400TIP3 H225593 3.824 4.975 21.312 0.4991 1.5239 0.2856 +23401TIP3 OH225594 5.157 5.479 3.529 -0.6242 0.0744 -0.3516 +23401TIP3 H125595 5.252 5.486 3.529 -0.3906 -2.0183 1.1828 +23401TIP3 H225596 5.126 5.567 3.554 1.0098 0.2960 1.0964 +23402TIP3 OH225597 8.064 0.162 3.703 1.0907 0.0676 -0.4500 +23402TIP3 H125598 8.100 0.170 3.792 0.8254 -1.5384 -0.1722 +23402TIP3 H225599 8.067 0.251 3.669 1.0181 0.7664 1.2401 +23403TIP3 OH225600 9.846 0.948 22.168 0.1879 0.6281 -0.0205 +23403TIP3 H125601 9.924 0.962 22.114 1.0562 0.3097 1.0997 +23403TIP3 H225602 9.860 0.863 22.210 -0.9309 0.4054 -0.0588 +23404TIP3 OH225603 11.472 9.595 2.104 0.2265 -0.6422 -0.3604 +23404TIP3 H125604 11.422 9.670 2.072 -1.7677 -1.0638 1.5699 +23404TIP3 H225605 11.551 9.633 2.143 0.0704 0.2762 -0.9259 +23405TIP3 OH225606 0.765 4.855 10.270 -0.5055 -0.2676 0.3313 +23405TIP3 H125607 0.854 4.880 10.293 -0.5697 0.4031 -0.1136 +23405TIP3 H225608 0.774 4.768 10.232 -0.1527 -0.5555 1.0610 +23406TIP3 OH225609 1.470 2.313 22.577 -0.0241 0.2388 -0.2292 +23406TIP3 H125610 1.391 2.271 22.542 0.1988 0.7709 -1.4236 +23406TIP3 H225611 1.459 2.309 22.672 -1.0518 -0.5180 -0.3581 +23407TIP3 OH225612 8.853 9.971 2.747 0.2424 -0.3745 0.5132 +23407TIP3 H125613 8.934 10.022 2.746 0.2932 -0.2311 -3.3173 +23407TIP3 H225614 8.803 10.004 2.672 -2.1098 -2.3934 1.0553 +23408TIP3 OH225615 10.741 6.906 21.521 -0.2071 0.4157 0.5820 +23408TIP3 H125616 10.782 6.822 21.501 -0.2095 1.0721 -2.8962 +23408TIP3 H225617 10.802 6.971 21.486 -0.5600 1.8539 2.5112 +23409TIP3 OH225618 8.910 8.689 15.516 -0.4864 0.2050 0.3176 +23409TIP3 H125619 8.936 8.597 15.516 -0.3153 0.2235 2.1238 +23409TIP3 H225620 8.941 8.722 15.431 0.2968 -1.1642 0.0341 +23410TIP3 OH225621 7.237 2.646 22.740 -0.8447 -0.0803 0.2107 +23410TIP3 H125622 7.153 2.689 22.722 -1.0993 0.9506 3.3195 +23410TIP3 H225623 7.301 2.698 22.691 -1.8021 0.0685 -0.9509 +23411TIP3 OH225624 11.582 1.549 19.958 -0.0392 -0.0086 -0.3497 +23411TIP3 H125625 11.643 1.481 19.988 0.0148 -0.6652 -1.8249 +23411TIP3 H225626 11.584 1.615 20.027 -0.5669 -1.7770 1.4606 +23412TIP3 OH225627 7.475 6.184 2.958 0.1295 0.1623 -0.0959 +23412TIP3 H125628 7.448 6.267 2.996 -0.4760 0.9228 -2.0882 +23412TIP3 H225629 7.570 6.189 2.953 0.0456 1.1305 -1.0074 +23413TIP3 OH225630 5.195 1.746 16.018 0.1895 0.1027 -0.5228 +23413TIP3 H125631 5.113 1.794 16.025 -0.5899 -1.0838 -1.0835 +23413TIP3 H225632 5.261 1.803 16.058 -0.9096 1.0571 -0.0329 +23414TIP3 OH225633 4.006 3.346 19.545 0.7543 -0.0886 -0.5615 +23414TIP3 H125634 3.945 3.348 19.618 0.9751 0.9209 -0.3862 +23414TIP3 H225635 3.951 3.349 19.467 0.4884 -1.8425 -0.4797 +23415TIP3 OH225636 9.372 6.758 0.763 0.1692 0.2562 0.1324 +23415TIP3 H125637 9.335 6.747 0.851 0.6861 1.4291 0.5246 +23415TIP3 H225638 9.411 6.674 0.742 -0.5337 -0.2376 0.7490 +23416TIP3 OH225639 8.798 6.664 0.956 0.0289 -0.0239 -0.0362 +23416TIP3 H125640 8.718 6.631 0.915 0.0223 1.2101 -1.0524 +23416TIP3 H225641 8.776 6.669 1.049 -2.1010 2.8606 -0.5310 +23417TIP3 OH225642 1.798 2.350 19.247 0.1376 0.2207 -1.0624 +23417TIP3 H125643 1.717 2.309 19.218 0.6041 -1.5733 -0.0109 +23417TIP3 H225644 1.775 2.393 19.329 0.6250 -2.2866 0.5295 +23418TIP3 OH225645 2.888 1.250 14.622 -0.2760 -0.9272 0.2959 +23418TIP3 H125646 2.858 1.216 14.537 -0.0665 1.3865 -0.7842 +23418TIP3 H225647 2.808 1.261 14.673 -0.7505 0.2947 -0.6646 +23419TIP3 OH225648 0.974 7.183 3.161 -0.4926 -0.2099 -0.5921 +23419TIP3 H125649 1.002 7.145 3.077 -0.5216 -2.0209 0.1674 +23419TIP3 H225650 1.014 7.270 3.163 0.2337 -0.4747 -2.0843 +23420TIP3 OH225651 6.328 5.394 0.883 0.1922 0.3388 -0.3425 +23420TIP3 H125652 6.334 5.302 0.908 0.1872 0.1101 -1.1312 +23420TIP3 H225653 6.268 5.395 0.808 0.3429 0.9528 -0.4665 +23421TIP3 OH225654 2.898 9.582 2.804 -0.1496 -0.5159 -0.2200 +23421TIP3 H125655 2.855 9.647 2.748 0.7929 0.7352 0.4358 +23421TIP3 H225656 2.835 9.562 2.872 0.4252 1.7626 1.0905 +23422TIP3 OH225657 10.330 9.989 3.938 0.2510 0.2887 -0.3137 +23422TIP3 H125658 10.363 10.012 3.851 0.6137 -2.0383 -0.8471 +23422TIP3 H225659 10.372 10.052 3.997 1.6722 0.5691 -1.5773 +23423TIP3 OH225660 8.290 0.770 13.732 -0.6941 -0.2689 0.0103 +23423TIP3 H125661 8.218 0.709 13.715 -0.9345 0.3831 -1.4143 +23423TIP3 H225662 8.251 0.838 13.788 -0.7730 -0.7074 0.4987 +23424TIP3 OH225663 7.299 8.980 2.293 0.9374 0.0778 -0.3078 +23424TIP3 H125664 7.368 9.046 2.285 0.5089 0.5364 -0.2793 +23424TIP3 H225665 7.237 9.001 2.223 1.0975 -0.6627 -0.6783 +23425TIP3 OH225666 11.305 6.710 14.244 0.6862 -0.2225 0.1265 +23425TIP3 H125667 11.328 6.618 14.231 0.7979 -0.0613 -0.8626 +23425TIP3 H225668 11.227 6.724 14.190 1.2070 0.4911 -0.4654 +23426TIP3 OH225669 8.112 7.013 20.421 0.3783 0.6952 0.3694 +23426TIP3 H125670 8.060 7.076 20.370 0.9951 0.6337 -0.3543 +23426TIP3 H225671 8.092 7.035 20.512 -0.4914 1.0237 0.1173 +23427TIP3 OH225672 3.556 7.551 22.923 -0.0715 -0.6144 0.2788 +23427TIP3 H125673 3.631 7.587 22.969 1.0550 -1.4536 -0.8331 +23427TIP3 H225674 3.562 7.456 22.936 -0.8599 -0.7067 0.0519 +23428TIP3 OH225675 9.191 9.849 2.704 -0.4580 -0.2066 -0.2171 +23428TIP3 H125676 9.140 9.841 2.785 -0.0272 -1.1755 -0.0260 +23428TIP3 H225677 9.135 9.900 2.646 -1.6954 -1.2882 -0.0401 +23429TIP3 OH225678 5.204 9.475 14.765 -0.0450 0.4841 0.3623 +23429TIP3 H125679 5.239 9.556 14.728 -1.2404 0.3338 -1.2647 +23429TIP3 H225680 5.258 9.406 14.727 0.3024 0.4676 0.8930 +23430TIP3 OH225681 3.822 8.922 8.780 0.9723 -0.0698 -0.1355 +23430TIP3 H125682 3.804 8.976 8.704 0.7231 0.4722 0.3005 +23430TIP3 H225683 3.894 8.968 8.825 -0.2788 0.7825 1.0823 +23431TIP3 OH225684 8.532 5.965 2.875 -0.0514 -0.1113 0.2176 +23431TIP3 H125685 8.491 6.037 2.828 0.9750 -0.2129 -0.8669 +23431TIP3 H225686 8.461 5.904 2.894 -0.7767 0.7715 0.3871 +23432TIP3 OH225687 0.886 2.910 23.144 0.1206 -0.0325 0.4214 +23432TIP3 H125688 0.877 2.820 23.114 0.3292 -0.0848 0.5141 +23432TIP3 H225689 0.923 2.902 23.232 -0.0404 0.1356 0.5043 +23433TIP3 OH225690 2.283 7.064 10.375 -0.2800 0.1081 0.3012 +23433TIP3 H125691 2.319 6.975 10.379 -0.8107 -0.0666 1.9019 +23433TIP3 H225692 2.298 7.099 10.462 0.1403 1.7093 -0.3827 +23434TIP3 OH225693 1.643 1.710 0.293 0.1524 0.1521 -0.1709 +23434TIP3 H125694 1.732 1.724 0.324 0.2641 1.0621 -0.8563 +23434TIP3 H225695 1.649 1.632 0.237 0.7729 0.9055 -1.1796 +23435TIP3 OH225696 0.353 3.045 23.463 -0.6532 -0.5791 -0.0370 +23435TIP3 H125697 0.357 3.124 23.409 0.0046 -1.6368 -1.6191 +23435TIP3 H225698 0.340 3.078 23.552 -1.4389 1.2506 -0.7704 +23436TIP3 OH225699 8.427 10.442 20.308 0.0326 0.5634 -0.4081 +23436TIP3 H125700 8.503 10.448 20.365 0.9338 0.0878 -1.5258 +23436TIP3 H225701 8.370 10.513 20.337 1.1396 1.2698 0.0940 +23437TIP3 OH225702 6.087 0.746 22.846 -0.2828 -0.5677 -0.4709 +23437TIP3 H125703 6.006 0.793 22.867 -0.2796 -1.0034 0.6119 +23437TIP3 H225704 6.154 0.814 22.844 -0.3094 -0.4670 0.9099 +23438TIP3 OH225705 9.744 1.693 9.731 0.7444 -1.1035 -0.3981 +23438TIP3 H125706 9.686 1.706 9.656 0.2975 -0.6422 0.0244 +23438TIP3 H225707 9.688 1.705 9.808 1.4695 -0.2774 0.0210 +23439TIP3 OH225708 7.827 2.209 3.428 0.0996 0.1767 -0.1458 +23439TIP3 H125709 7.903 2.249 3.470 -0.6110 2.2252 -0.6669 +23439TIP3 H225710 7.760 2.278 3.429 -1.5951 -1.3880 -0.1476 +23440TIP3 OH225711 9.038 4.464 2.654 0.4655 -0.1358 -0.1579 +23440TIP3 H125712 9.096 4.473 2.729 -0.0213 1.0263 0.0964 +23440TIP3 H225713 9.092 4.423 2.586 1.2646 -0.0368 0.4155 +23441TIP3 OH225714 11.333 5.581 13.969 -0.1789 0.3755 0.1630 +23441TIP3 H125715 11.280 5.661 13.963 -1.1348 -0.2863 -0.5044 +23441TIP3 H225716 11.305 5.528 13.895 0.5126 -0.5433 0.5427 +23442TIP3 OH225717 11.263 8.995 8.224 -0.0890 0.4198 0.0831 +23442TIP3 H125718 11.273 8.998 8.129 2.0191 -0.0522 0.2380 +23442TIP3 H225719 11.282 9.084 8.253 -0.8819 0.5992 0.0546 +23443TIP3 OH225720 6.885 5.509 23.112 0.3718 0.0258 0.1599 +23443TIP3 H125721 6.936 5.429 23.125 1.3720 0.4100 -1.2052 +23443TIP3 H225722 6.927 5.553 23.038 -1.6535 0.6035 -0.7032 +23444TIP3 OH225723 7.500 8.246 21.884 0.1582 0.1128 -0.0904 +23444TIP3 H125724 7.472 8.304 21.813 -0.5172 -1.3777 -1.0979 +23444TIP3 H225725 7.592 8.228 21.864 1.0632 2.5228 1.4740 +23445TIP3 OH225726 9.469 6.334 0.574 0.1738 -0.1233 -0.1738 +23445TIP3 H125727 9.409 6.261 0.592 0.3272 -0.0953 0.4827 +23445TIP3 H225728 9.413 6.403 0.538 0.2044 -0.9784 -2.0103 +23446TIP3 OH225729 2.239 7.932 21.675 0.0676 0.1750 -0.0893 +23446TIP3 H125730 2.329 7.906 21.655 0.0214 -1.0416 1.1582 +23446TIP3 H225731 2.197 7.939 21.590 0.6311 -1.9220 -0.5978 +23447TIP3 OH225732 3.412 4.344 19.812 0.1469 -0.0979 0.0903 +23447TIP3 H125733 3.492 4.295 19.834 -0.3251 -0.1319 1.9252 +23447TIP3 H225734 3.430 4.433 19.842 1.7749 1.6186 -4.9960 +23448TIP3 OH225735 10.299 9.205 9.623 0.1148 -0.6198 -0.5841 +23448TIP3 H125736 10.321 9.293 9.594 -0.2834 -0.8446 -1.5958 +23448TIP3 H225737 10.233 9.175 9.561 -0.3465 -1.3311 0.2266 +23449TIP3 OH225738 6.192 8.592 4.176 -0.2105 -0.7390 -0.3758 +23449TIP3 H125739 6.273 8.609 4.127 0.2079 0.0546 0.5375 +23449TIP3 H225740 6.208 8.510 4.222 -0.5984 -1.4758 -1.5293 +23450TIP3 OH225741 6.039 8.144 7.192 0.0693 0.1055 -0.3585 +23450TIP3 H125742 6.071 8.222 7.236 0.3654 -0.8234 1.1629 +23450TIP3 H225743 6.108 8.079 7.207 -0.4332 -0.6087 -1.0794 +23451TIP3 OH225744 1.710 2.740 22.479 -0.1370 0.2091 0.2508 +23451TIP3 H125745 1.658 2.820 22.475 2.2377 1.8126 -0.9321 +23451TIP3 H225746 1.655 2.674 22.437 -1.9546 1.3221 0.7821 +23452TIP3 OH225747 9.604 2.740 14.588 -0.0986 0.1956 -0.3879 +23452TIP3 H125748 9.594 2.681 14.512 -1.4013 -0.6195 0.3711 +23452TIP3 H225749 9.694 2.770 14.583 1.0521 -2.8628 -0.1217 +23453TIP3 OH225750 2.628 5.381 22.406 -0.1905 -0.7388 0.0366 +23453TIP3 H125751 2.699 5.412 22.351 -0.5989 -0.8861 -0.5907 +23453TIP3 H225752 2.569 5.457 22.415 0.0228 -0.6232 0.5365 +23454TIP3 OH225753 0.140 10.543 20.548 0.5390 -0.3979 -0.2426 +23454TIP3 H125754 0.114 10.616 20.605 0.1618 0.5003 -1.5077 +23454TIP3 H225755 0.181 10.585 20.472 -0.4357 -1.4339 -1.3986 +23455TIP3 OH225756 7.009 3.228 1.016 -0.0299 -0.7118 -0.1041 +23455TIP3 H125757 7.104 3.241 1.008 0.3253 -1.5601 2.0839 +23455TIP3 H225758 6.980 3.207 0.927 1.7508 -0.0895 -0.8889 +23456TIP3 OH225759 7.059 3.860 12.664 -0.3604 0.5276 -0.0373 +23456TIP3 H125760 7.093 3.909 12.739 1.0209 -1.3290 0.6335 +23456TIP3 H225761 7.130 3.863 12.600 0.0895 -1.1766 0.3263 +23457TIP3 OH225762 0.227 9.730 20.987 0.0237 -0.0888 0.0779 +23457TIP3 H125763 0.134 9.736 20.964 0.2274 0.1980 -0.7028 +23457TIP3 H225764 0.228 9.688 21.073 -1.1178 4.1676 2.4270 +23458TIP3 OH225765 7.013 4.614 15.483 0.3034 0.2942 0.3139 +23458TIP3 H125766 7.014 4.518 15.475 0.0852 0.2375 0.9091 +23458TIP3 H225767 6.927 4.640 15.450 0.2913 0.2714 0.3282 +23459TIP3 OH225768 5.893 3.220 2.939 0.6089 -0.2251 0.3626 +23459TIP3 H125769 5.946 3.299 2.938 0.8015 -0.3275 1.3355 +23459TIP3 H225770 5.925 3.170 3.015 -0.8458 -0.3030 0.9685 +23460TIP3 OH225771 8.060 3.392 10.281 0.2868 0.2728 0.0223 +23460TIP3 H125772 7.975 3.390 10.325 -0.0067 -1.1040 -0.5307 +23460TIP3 H225773 8.124 3.382 10.352 -0.1658 -1.5997 0.2363 +23461TIP3 OH225774 9.477 11.163 23.225 -0.0148 0.0038 0.1123 +23461TIP3 H125775 9.442 11.079 23.254 1.1278 -1.1305 -1.6473 +23461TIP3 H225776 9.406 11.225 23.242 -0.3315 -0.9975 2.8276 +23462TIP3 OH225777 6.701 5.870 1.159 0.2121 0.4071 0.7075 +23462TIP3 H125778 6.615 5.868 1.200 0.6488 -1.2034 1.6568 +23462TIP3 H225779 6.756 5.920 1.221 0.6136 -1.0936 1.6228 +23463TIP3 OH225780 1.676 7.428 23.094 0.4093 -0.2787 -0.1553 +23463TIP3 H125781 1.662 7.334 23.091 0.0126 -0.2054 -1.1946 +23463TIP3 H225782 1.677 7.455 23.002 -0.1916 0.8314 0.1403 +23464TIP3 OH225783 2.944 6.946 4.032 -0.1349 0.3029 -0.4356 +23464TIP3 H125784 2.915 7.033 4.057 0.8519 -0.1065 2.4423 +23464TIP3 H225785 2.864 6.893 4.031 -0.6094 0.9892 -1.3426 +23465TIP3 OH225786 1.987 11.648 0.805 -0.1023 0.4135 0.1663 +23465TIP3 H125787 2.004 11.584 0.874 2.4804 -0.4618 -1.1546 +23465TIP3 H225788 2.049 11.719 0.822 -0.7377 1.0717 -0.2061 +23466TIP3 OH225789 11.257 0.795 21.852 0.1023 -0.1957 0.6558 +23466TIP3 H125790 11.206 0.843 21.918 1.0815 -0.4221 1.6110 +23466TIP3 H225791 11.210 0.712 21.841 0.4459 -0.5556 1.8008 +23467TIP3 OH225792 2.500 10.887 22.292 -0.2460 -0.1602 0.4191 +23467TIP3 H125793 2.428 10.930 22.245 0.1681 -1.1127 -1.1779 +23467TIP3 H225794 2.579 10.912 22.242 0.4481 0.2411 1.6813 +23468TIP3 OH225795 10.921 6.428 20.688 -0.2730 -0.0368 0.6272 +23468TIP3 H125796 10.917 6.374 20.608 -0.6767 -1.6666 1.6887 +23468TIP3 H225797 11.008 6.467 20.686 -0.6053 0.7209 -1.0667 +23469TIP3 OH225798 3.913 9.533 22.841 0.0008 0.2810 0.1524 +23469TIP3 H125799 3.947 9.548 22.752 0.7683 -0.1761 0.3581 +23469TIP3 H225800 3.893 9.620 22.874 1.5254 0.6302 0.2293 +23470TIP3 OH225801 5.954 2.205 20.907 0.0146 -0.1459 -0.0012 +23470TIP3 H125802 6.018 2.143 20.873 1.3756 -0.1280 2.3089 +23470TIP3 H225803 5.998 2.290 20.904 -0.5132 0.1383 0.0962 +23471TIP3 OH225804 0.400 4.452 23.433 0.1184 0.4735 -0.4257 +23471TIP3 H125805 0.326 4.474 23.491 0.7388 -1.7195 1.3569 +23471TIP3 H225806 0.469 4.512 23.460 0.4321 -0.5788 1.2955 +23472TIP3 OH225807 10.020 5.825 22.671 0.4492 0.3580 0.3552 +23472TIP3 H125808 10.066 5.836 22.588 -1.1556 1.0413 -0.4892 +23472TIP3 H225809 10.065 5.885 22.731 1.7922 -0.3437 0.0733 +23473TIP3 OH225810 8.378 5.086 21.482 -0.3720 0.4305 0.4319 +23473TIP3 H125811 8.303 5.060 21.428 -0.6657 2.4709 -0.2375 +23473TIP3 H225812 8.449 5.101 21.420 0.7748 -1.7770 1.0832 +23474TIP3 OH225813 10.131 2.500 13.851 0.8417 0.5326 -0.6095 +23474TIP3 H125814 10.142 2.515 13.757 -3.3208 -0.3133 -1.4335 +23474TIP3 H225815 10.164 2.412 13.866 0.5765 0.2781 -1.5129 +23475TIP3 OH225816 11.069 8.754 11.792 0.2309 0.0455 0.2221 +23475TIP3 H125817 11.145 8.809 11.811 1.1881 -0.5904 -1.5240 +23475TIP3 H225818 11.101 8.664 11.800 -0.7577 -0.2708 0.9410 +23476TIP3 OH225819 8.575 10.113 1.897 -0.1992 -0.0551 -0.0074 +23476TIP3 H125820 8.503 10.081 1.843 0.1563 -0.0585 -0.4887 +23476TIP3 H225821 8.640 10.143 1.834 0.9805 -1.6802 0.3658 +23477TIP3 OH225822 3.127 8.289 19.618 0.0351 0.2646 0.5854 +23477TIP3 H125823 3.216 8.310 19.647 -0.3703 2.2745 0.5742 +23477TIP3 H225824 3.093 8.373 19.587 -1.0569 -0.9167 -1.6251 +23478TIP3 OH225825 9.203 8.608 0.179 0.5701 0.0699 0.7326 +23478TIP3 H125826 9.182 8.576 0.092 1.8794 0.1924 0.3464 +23478TIP3 H225827 9.133 8.669 0.200 0.6933 0.7101 -0.6145 +23479TIP3 OH225828 6.921 10.132 22.109 -0.3123 -0.2156 -0.5968 +23479TIP3 H125829 6.912 10.225 22.129 1.7945 -0.1302 0.2185 +23479TIP3 H225830 6.928 10.129 22.013 2.9720 0.9424 -0.5412 +23480TIP3 OH225831 7.411 4.555 20.900 0.3113 0.1042 0.4275 +23480TIP3 H125832 7.373 4.486 20.953 0.7844 -1.1877 -0.8413 +23480TIP3 H225833 7.500 4.566 20.933 0.2599 0.0423 0.5821 +23481TIP3 OH225834 0.493 10.846 1.857 0.1726 -0.3028 0.6047 +23481TIP3 H125835 0.410 10.853 1.903 0.2858 0.2041 0.7486 +23481TIP3 H225836 0.482 10.772 1.797 -1.1247 1.0358 -0.9041 +23482TIP3 OH225837 5.265 2.374 22.006 -0.7505 -0.2159 1.1476 +23482TIP3 H125838 5.205 2.306 22.037 0.2253 -1.5922 0.1134 +23482TIP3 H225839 5.207 2.440 21.968 -1.7717 -3.3891 -3.7926 +23483TIP3 OH225840 7.028 11.360 23.413 -0.1857 -0.5486 0.1319 +23483TIP3 H125841 6.934 11.346 23.423 -0.2120 0.4643 1.7495 +23483TIP3 H225842 7.036 11.416 23.336 -1.1997 1.5129 1.4058 +23484TIP3 OH225843 3.132 2.875 20.415 -0.2250 0.1053 0.3905 +23484TIP3 H125844 3.188 2.931 20.468 1.2100 -0.4070 -0.5283 +23484TIP3 H225845 3.098 2.931 20.346 1.4105 -0.1530 -0.6783 +23485TIP3 OH225846 8.454 10.991 10.318 0.1702 0.1779 0.0970 +23485TIP3 H125847 8.366 11.029 10.322 -0.5355 -1.4556 1.1641 +23485TIP3 H225848 8.495 11.014 10.401 0.1427 -0.3859 0.2765 +23486TIP3 OH225849 7.095 0.600 13.133 0.1207 -0.0316 -0.3179 +23486TIP3 H125850 7.016 0.547 13.133 0.3741 -0.4322 0.4006 +23486TIP3 H225851 7.066 0.688 13.155 -0.2227 -0.0081 -0.8651 +23487TIP3 OH225852 8.820 1.570 0.594 0.0700 0.1166 0.0164 +23487TIP3 H125853 8.788 1.637 0.533 0.8685 0.6160 0.1343 +23487TIP3 H225854 8.801 1.487 0.550 1.9068 0.4813 -1.6108 +23488TIP3 OH225855 1.629 2.932 22.791 -0.1683 -0.2768 -0.2933 +23488TIP3 H125856 1.703 2.990 22.807 -0.9849 0.7708 -0.1923 +23488TIP3 H225857 1.663 2.844 22.808 1.2089 0.1199 -0.8648 +23489TIP3 OH225858 5.079 4.710 0.235 -0.1544 0.8609 0.3702 +23489TIP3 H125859 5.166 4.673 0.246 -0.7063 -0.6124 0.1057 +23489TIP3 H225860 5.080 4.746 0.146 -0.0501 0.1076 0.0529 +23490TIP3 OH225861 0.850 0.716 23.102 0.2710 0.1199 0.1011 +23490TIP3 H125862 0.855 0.751 23.013 0.5020 0.2751 0.1743 +23490TIP3 H225863 0.941 0.700 23.127 0.1533 -0.7538 -0.0146 +23491TIP3 OH225864 5.005 0.721 10.080 -0.3756 -0.3386 0.1807 +23491TIP3 H125865 5.010 0.766 9.996 -0.9872 0.8923 0.7766 +23491TIP3 H225866 5.029 0.630 10.061 -0.3745 -0.0415 -1.2867 +23492TIP3 OH225867 9.237 2.759 20.249 0.5282 -0.5311 0.4187 +23492TIP3 H125868 9.224 2.683 20.192 0.1335 -0.1006 -0.0751 +23492TIP3 H225869 9.149 2.782 20.279 0.5927 0.0043 0.2074 +23493TIP3 OH225870 8.378 2.535 1.147 -0.0242 -0.3723 0.0268 +23493TIP3 H125871 8.350 2.613 1.195 -1.7953 0.1142 -1.6298 +23493TIP3 H225872 8.434 2.568 1.077 1.0953 -0.8770 0.6544 +23494TIP3 OH225873 7.636 5.079 23.218 0.1665 -0.1694 0.2869 +23494TIP3 H125874 7.625 5.122 23.303 -0.4825 1.6562 -0.6633 +23494TIP3 H225875 7.594 5.138 23.156 1.9876 -0.6914 -1.5273 +23495TIP3 OH225876 1.669 0.509 1.282 0.0737 0.2291 0.0801 +23495TIP3 H125877 1.648 0.555 1.201 0.8385 -0.2363 -0.3927 +23495TIP3 H225878 1.726 0.437 1.255 0.6907 0.3239 1.0851 +23496TIP3 OH225879 1.728 8.967 1.242 0.2053 0.8523 -0.3279 +23496TIP3 H125880 1.754 8.965 1.335 0.7724 0.3854 -0.4899 +23496TIP3 H225881 1.740 8.877 1.212 -1.6598 0.5903 -0.4188 +23497TIP3 OH225882 0.227 4.994 20.453 -0.0123 -0.1272 0.4642 +23497TIP3 H125883 0.175 5.073 20.437 0.8827 0.0996 -1.6446 +23497TIP3 H225884 0.242 4.994 20.548 0.2143 2.4107 0.5034 +23498TIP3 OH225885 4.583 6.831 20.439 0.3021 0.5148 -0.8997 +23498TIP3 H125886 4.594 6.737 20.453 1.5378 0.5913 -1.2293 +23498TIP3 H225887 4.652 6.871 20.492 -0.4415 1.2733 -0.4658 +23499TIP3 OH225888 7.758 1.091 20.268 -0.7414 0.3088 -0.0261 +23499TIP3 H125889 7.812 1.167 20.288 -0.4309 0.7252 -2.2585 +23499TIP3 H225890 7.730 1.104 20.178 -2.9651 -0.8907 0.4236 +23500TIP3 OH225891 2.044 2.060 21.916 0.5050 -0.5420 0.0206 +23500TIP3 H125892 1.994 2.137 21.890 -1.0937 -1.8728 -1.0269 +23500TIP3 H225893 2.100 2.041 21.841 -0.1427 -1.1966 -0.3160 +23501TIP3 OH225894 7.831 9.087 15.213 0.3360 0.6310 -0.1647 +23501TIP3 H125895 7.841 8.994 15.237 1.5651 0.8956 0.4426 +23501TIP3 H225896 7.892 9.099 15.140 -0.5526 0.7477 -0.9092 +23502TIP3 OH225897 2.972 8.916 0.907 0.3145 0.2672 -0.0034 +23502TIP3 H125898 2.990 8.873 0.824 -0.7724 1.4419 -0.8817 +23502TIP3 H225899 3.054 8.907 0.957 1.2930 0.3064 -1.5375 +23503TIP3 OH225900 5.509 8.223 0.377 0.2198 -0.2348 -0.2263 +23503TIP3 H125901 5.553 8.139 0.386 2.1956 0.8341 0.5547 +23503TIP3 H225902 5.476 8.223 0.287 -0.0067 -1.8947 -0.1709 +23504TIP3 OH225903 0.918 4.637 23.242 -0.1437 0.2610 0.3424 +23504TIP3 H125904 0.995 4.644 23.185 -1.4570 -0.4251 -1.6086 +23504TIP3 H225905 0.905 4.542 23.252 -1.3567 0.3434 -0.2751 +23505TIP3 OH225906 9.585 1.875 20.605 0.0741 -0.1888 -0.7001 +23505TIP3 H125907 9.660 1.901 20.552 0.7774 0.8118 0.7029 +23505TIP3 H225908 9.604 1.910 20.692 -0.7074 -2.3216 0.4057 +23506TIP3 OH225909 5.292 2.579 1.605 0.6441 0.7602 0.1476 +23506TIP3 H125910 5.236 2.604 1.678 1.2530 0.1297 0.8396 +23506TIP3 H225911 5.373 2.628 1.617 0.9563 0.2382 0.2087 +23507TIP3 OH225912 7.826 3.851 2.771 0.2039 0.0709 0.3218 +23507TIP3 H125913 7.779 3.776 2.807 -0.9318 -0.5423 -2.2075 +23507TIP3 H225914 7.875 3.887 2.845 -2.8956 -0.3073 2.7693 +23508TIP3 OH225915 9.710 7.225 4.200 0.2245 0.5449 -0.0481 +23508TIP3 H125916 9.643 7.235 4.268 -0.3513 1.9812 -0.7671 +23508TIP3 H225917 9.694 7.299 4.141 0.3840 -0.9161 -2.0149 +23509TIP3 OH225918 4.059 8.201 0.126 -0.1759 0.4776 -0.4792 +23509TIP3 H125919 4.079 8.266 0.058 0.2182 -0.7984 -1.6237 +23509TIP3 H225920 4.005 8.135 0.082 1.2291 -1.0927 0.0508 +23510TIP3 OH225921 0.536 9.197 4.572 -0.0872 0.3400 0.4347 +23510TIP3 H125922 0.491 9.202 4.656 -1.3781 -1.8854 -0.0511 +23510TIP3 H225923 0.468 9.212 4.507 0.5952 0.5263 -0.2548 +23511TIP3 OH225924 8.283 3.068 0.806 -0.1518 0.3710 0.1773 +23511TIP3 H125925 8.337 3.118 0.745 0.6143 -0.3669 0.2445 +23511TIP3 H225926 8.256 3.132 0.872 -0.5123 1.0503 -0.6061 +23512TIP3 OH225927 0.494 6.249 1.187 0.3939 0.5294 0.4321 +23512TIP3 H125928 0.552 6.177 1.162 1.0454 0.4472 2.0520 +23512TIP3 H225929 0.502 6.312 1.116 0.1491 -0.7810 -0.8079 +23513TIP3 OH225930 3.770 6.078 2.447 0.2142 -0.3057 -0.3870 +23513TIP3 H125931 3.858 6.072 2.485 0.0228 0.0962 0.1407 +23513TIP3 H225932 3.717 6.116 2.517 -0.7535 -2.0858 -0.1154 +23514TIP3 OH225933 5.047 7.486 0.392 0.3125 -0.5011 0.7557 +23514TIP3 H125934 5.042 7.456 0.482 -0.0084 0.2702 0.9968 +23514TIP3 H225935 5.135 7.522 0.383 0.6113 -1.2552 0.5355 +23515TIP3 OH225936 3.105 2.148 2.797 0.3532 -0.1439 0.0484 +23515TIP3 H125937 3.087 2.199 2.875 0.7731 -0.6768 0.4995 +23515TIP3 H225938 3.022 2.105 2.776 0.2441 -0.0061 0.2046 +23516TIP3 OH225939 4.306 4.187 3.417 -0.1250 0.0622 -0.0230 +23516TIP3 H125940 4.341 4.102 3.442 0.8664 0.8432 1.4337 +23516TIP3 H225941 4.351 4.210 3.336 -0.8187 -1.0168 -0.7344 +23517TIP3 OH225942 5.095 3.685 1.709 0.2505 0.1085 -0.6381 +23517TIP3 H125943 5.129 3.595 1.701 1.5759 0.6153 -1.0304 +23517TIP3 H225944 5.028 3.680 1.777 1.0493 -0.9812 0.0991 +23518TIP3 OH225945 1.652 7.243 2.656 -0.4347 0.1633 -0.2791 +23518TIP3 H125946 1.648 7.253 2.751 0.7275 -0.0747 -0.1855 +23518TIP3 H225947 1.695 7.322 2.625 1.1126 -0.6795 -0.3734 +23519TIP3 OH225948 8.212 9.027 2.880 -0.2266 -0.2762 -0.1515 +23519TIP3 H125949 8.268 9.050 2.954 -0.9324 0.0404 0.3040 +23519TIP3 H225950 8.147 9.097 2.878 -0.2591 -0.3257 -1.0287 +23520TIP3 OH225951 4.712 6.034 1.659 0.2451 -0.4130 -0.0918 +23520TIP3 H125952 4.696 5.972 1.588 -0.5583 -0.4252 0.0814 +23520TIP3 H225953 4.746 5.981 1.731 1.9406 -0.2604 -0.7534 +23521TIP3 OH225954 4.061 7.878 2.517 -0.0020 -0.0605 -0.3100 +23521TIP3 H125955 4.143 7.917 2.487 0.0199 0.1762 0.0418 +23521TIP3 H225956 4.040 7.927 2.597 -0.1672 -0.5263 -0.0658 +23522TIP3 OH225957 10.882 1.349 7.546 -0.1139 0.6377 -0.6690 +23522TIP3 H125958 10.787 1.357 7.548 -0.0057 2.8805 -1.7555 +23522TIP3 H225959 10.910 1.373 7.635 -0.5450 0.1311 -0.3950 +23523TIP3 OH225960 7.795 0.654 0.632 0.3929 -0.3293 0.5208 +23523TIP3 H125961 7.834 0.570 0.609 1.2282 0.4261 -0.9824 +23523TIP3 H225962 7.703 0.646 0.604 0.4850 -0.7257 0.3245 +23524TIP3 OH225963 10.545 6.802 2.850 -0.1186 -0.1622 0.2095 +23524TIP3 H125964 10.491 6.775 2.924 1.6312 1.7565 2.3507 +23524TIP3 H225965 10.629 6.756 2.863 0.3386 0.4813 -0.3719 +23525TIP3 OH225966 3.176 9.319 21.063 0.6172 1.0469 -0.5209 +23525TIP3 H125967 3.093 9.281 21.090 2.1512 -0.8949 1.9450 +23525TIP3 H225968 3.182 9.401 21.111 -0.2627 1.7347 -1.5284 +23526TIP3 OH225969 6.033 9.602 3.690 0.0813 -0.0521 -0.6641 +23526TIP3 H125970 6.116 9.555 3.686 -0.5285 -1.0680 -2.1670 +23526TIP3 H225971 5.980 9.553 3.753 0.9064 1.1708 1.0702 +23527TIP3 OH225972 10.455 4.050 13.641 0.3046 0.8784 0.4683 +23527TIP3 H125973 10.419 4.092 13.562 -0.6090 2.5899 1.7207 +23527TIP3 H225974 10.549 4.070 13.637 0.2895 0.8509 -0.2351 +23528TIP3 OH225975 3.828 0.310 21.128 -0.5576 -0.2906 0.3176 +23528TIP3 H125976 3.791 0.390 21.167 -2.9615 0.2031 -2.6382 +23528TIP3 H225977 3.876 0.269 21.200 -0.2860 3.1145 2.3184 +23529TIP3 OH225978 8.207 6.015 13.620 -0.0177 0.1377 0.0507 +23529TIP3 H125979 8.134 6.073 13.596 -0.6610 -0.3738 0.7017 +23529TIP3 H225980 8.174 5.966 13.695 0.3741 -1.3288 -0.6975 +23530TIP3 OH225981 7.197 7.724 12.143 0.3166 -0.6726 0.0121 +23530TIP3 H125982 7.159 7.796 12.093 -1.3667 -1.1554 0.5026 +23530TIP3 H225983 7.231 7.766 12.223 0.5339 -0.2536 -0.2977 +23531TIP3 OH225984 7.827 8.902 21.733 0.5412 0.0349 0.1662 +23531TIP3 H125985 7.817 8.817 21.777 1.3178 0.2867 0.8501 +23531TIP3 H225986 7.874 8.957 21.796 0.8851 0.6815 -0.6298 +23532TIP3 OH225987 3.988 1.435 1.685 0.0110 0.3676 -0.9597 +23532TIP3 H125988 4.015 1.523 1.661 0.8595 0.0698 -1.1052 +23532TIP3 H225989 3.914 1.416 1.628 0.1900 0.7677 -1.3230 +23533TIP3 OH225990 0.048 0.600 9.220 -0.1609 0.1628 0.2329 +23533TIP3 H125991 0.110 0.661 9.180 -0.8702 0.7055 -0.0530 +23533TIP3 H225992 -0.038 0.627 9.187 -0.5278 -0.7550 0.3988 +23534TIP3 OH225993 8.337 7.222 22.112 0.3661 0.4325 0.2583 +23534TIP3 H125994 8.372 7.142 22.151 1.3718 1.1588 0.8789 +23534TIP3 H225995 8.258 7.241 22.164 -0.4761 -0.7043 -0.5619 +23535TIP3 OH225996 2.418 4.906 2.047 0.3160 -0.6603 -0.4184 +23535TIP3 H125997 2.455 4.820 2.025 1.9188 0.2299 -1.4003 +23535TIP3 H225998 2.475 4.941 2.114 -0.4877 -0.4413 0.1702 +23536TIP3 OH225999 10.485 5.551 20.060 0.4108 0.1655 -0.2391 +23536TIP3 H126000 10.411 5.495 20.083 0.3413 0.7151 0.9384 +23536TIP3 H226001 10.450 5.608 19.991 -0.7591 1.3877 1.2734 +23537TIP3 OH226002 2.818 9.781 21.958 0.0379 0.1171 -0.2492 +23537TIP3 H126003 2.824 9.809 22.050 -1.2683 -0.1914 -0.0511 +23537TIP3 H226004 2.901 9.736 21.942 -0.0753 -0.6199 1.0642 +23538TIP3 OH226005 2.538 11.223 23.299 -0.0080 -0.5565 0.4096 +23538TIP3 H126006 2.541 11.307 23.254 -0.7097 -0.8104 -0.1199 +23538TIP3 H226007 2.481 11.169 23.245 1.9792 -2.0169 -0.3437 +23539TIP3 OH226008 7.957 4.216 0.542 -0.2218 0.2280 -0.0294 +23539TIP3 H126009 8.026 4.283 0.548 0.7352 -0.7927 0.9754 +23539TIP3 H226010 7.947 4.200 0.449 1.5303 -0.1818 -0.1909 +23540TIP3 OH226011 9.232 4.231 20.734 -0.3920 0.0272 -0.1544 +23540TIP3 H126012 9.194 4.195 20.654 -1.1351 2.1248 -0.8250 +23540TIP3 H226013 9.157 4.264 20.784 0.3210 2.2072 -0.4331 +23541TIP3 OH226014 5.130 11.686 3.708 0.8784 -0.1693 0.1358 +23541TIP3 H126015 5.218 11.669 3.740 1.0762 0.2347 -0.1932 +23541TIP3 H226016 5.073 11.637 3.768 1.2078 0.9294 1.3996 +23542TIP3 OH226017 5.804 8.279 4.132 -0.3288 -0.1288 -0.0916 +23542TIP3 H126018 5.789 8.328 4.213 0.4191 1.4012 -0.8403 +23542TIP3 H226019 5.885 8.230 4.149 -1.1292 -1.2110 0.6942 +23543TIP3 OH226020 7.869 5.726 22.508 -0.3832 0.0624 -0.0547 +23543TIP3 H126021 7.829 5.727 22.421 0.1225 2.7905 -0.3529 +23543TIP3 H226022 7.822 5.794 22.557 1.5284 0.9571 0.6675 +23544TIP3 OH226023 7.364 9.404 2.335 -0.6644 -0.2934 0.2343 +23544TIP3 H126024 7.403 9.491 2.335 2.8029 -1.6925 0.8702 +23544TIP3 H226025 7.376 9.372 2.424 0.1082 -2.1811 -0.4914 +23545TIP3 OH226026 11.204 3.043 22.026 -0.1584 -0.4077 -0.1064 +23545TIP3 H126027 11.172 3.044 21.936 0.4631 0.0923 -0.3351 +23545TIP3 H226028 11.162 2.968 22.066 -1.7641 0.3354 -0.3194 +23546TIP3 OH226029 0.853 9.018 22.301 -0.0952 -0.1573 -0.0245 +23546TIP3 H126030 0.853 9.064 22.218 0.3681 -0.2090 -0.0571 +23546TIP3 H226031 0.873 9.086 22.366 2.8190 -0.6502 -0.2924 +23547TIP3 OH226032 7.744 11.528 0.359 0.5282 0.0934 -0.5056 +23547TIP3 H126033 7.822 11.485 0.324 0.2726 -0.1736 -0.7527 +23547TIP3 H226034 7.739 11.611 0.311 -0.0487 -0.4463 -1.4278 +23548TIP3 OH226035 8.241 8.746 22.649 -0.1407 -0.6690 0.0955 +23548TIP3 H126036 8.181 8.788 22.589 0.9860 1.0092 0.0772 +23548TIP3 H226037 8.201 8.661 22.668 -1.0869 -0.7725 -2.0882 +23549TIP3 OH226038 5.145 6.208 21.720 -0.0309 0.5072 -0.1924 +23549TIP3 H126039 5.227 6.186 21.764 -1.4634 0.2446 2.5738 +23549TIP3 H226040 5.168 6.213 21.627 2.3999 -2.9334 0.0247 +23550TIP3 OH226041 4.895 2.142 2.564 1.1426 0.6126 0.6518 +23550TIP3 H126042 4.869 2.154 2.472 -0.0158 -0.9960 0.7208 +23550TIP3 H226043 4.864 2.220 2.608 -0.7599 0.2164 0.1205 +23551TIP3 OH226044 8.720 4.597 3.545 0.0077 0.3543 0.4046 +23551TIP3 H126045 8.686 4.686 3.539 -0.9253 0.0006 0.3005 +23551TIP3 H226046 8.787 4.601 3.613 1.1954 1.5040 -0.7916 +23552TIP3 OH226047 1.098 11.631 22.040 -0.3525 -0.4011 -0.3590 +23552TIP3 H126048 1.125 11.665 21.955 -1.7485 -1.3390 -1.2216 +23552TIP3 H226049 1.180 11.621 22.089 0.3953 0.9356 -1.2749 +23553TIP3 OH226050 11.559 5.351 3.484 -0.3053 -0.0357 0.9322 +23553TIP3 H126051 11.603 5.331 3.567 0.2060 -1.5078 0.3545 +23553TIP3 H226052 11.613 5.307 3.418 -1.6419 -0.3456 0.0104 +23554TIP3 OH226053 9.823 8.655 21.880 -0.2254 -0.3294 -0.2623 +23554TIP3 H126054 9.819 8.657 21.976 -1.6509 -1.3132 -0.2750 +23554TIP3 H226055 9.913 8.627 21.861 0.7021 1.7513 0.7168 +23555TIP3 OH226056 6.483 3.819 2.864 -0.3540 0.7852 -0.7853 +23555TIP3 H126057 6.521 3.893 2.817 0.2714 0.1681 -1.2563 +23555TIP3 H226058 6.555 3.757 2.875 -0.4810 0.8985 0.9850 +23556TIP3 OH226059 3.470 8.231 0.130 -0.3393 -1.0748 -0.0378 +23556TIP3 H126060 3.464 8.325 0.144 -0.5564 -1.0849 -0.0523 +23556TIP3 H226061 3.556 8.217 0.090 -0.2132 -0.9111 0.1760 +23557TIP3 OH226062 1.751 2.216 20.924 -0.1447 0.2020 0.0520 +23557TIP3 H126063 1.842 2.216 20.953 -0.1426 1.1253 0.0971 +23557TIP3 H226064 1.734 2.308 20.902 -1.1006 0.0581 0.1721 +23558TIP3 OH226065 8.325 7.119 2.306 0.4183 0.0731 0.6373 +23558TIP3 H126066 8.299 7.028 2.294 -0.5394 0.3193 0.7614 +23558TIP3 H226067 8.315 7.135 2.400 -0.0739 0.4939 0.5198 +23559TIP3 OH226068 0.536 9.639 3.539 -0.3879 0.1579 -0.7108 +23559TIP3 H126069 0.540 9.563 3.480 1.1237 0.4309 -0.9995 +23559TIP3 H226070 0.558 9.714 3.483 1.4207 0.3815 0.2058 +23560TIP3 OH226071 3.741 4.637 19.906 0.0852 0.3827 0.1525 +23560TIP3 H126072 3.804 4.707 19.921 2.6109 -1.8634 0.7484 +23560TIP3 H226073 3.776 4.588 19.832 -0.4602 -1.3994 1.0001 +23561TIP3 OH226074 10.027 8.924 23.047 0.0803 -0.1658 -0.0657 +23561TIP3 H126075 10.036 9.007 23.093 2.6346 -0.7804 0.7123 +23561TIP3 H226076 10.003 8.861 23.115 0.8030 -0.5173 -0.1242 +23562TIP3 OH226077 0.824 1.193 0.297 0.1811 0.0925 0.6293 +23562TIP3 H126078 0.830 1.124 0.230 0.5736 -0.1093 0.8699 +23562TIP3 H226079 0.757 1.162 0.357 1.3333 -0.7563 1.5073 +23563TIP3 OH226080 10.840 8.824 1.555 0.3085 -0.1143 0.3819 +23563TIP3 H126081 10.790 8.900 1.587 0.1165 -0.3380 0.6147 +23563TIP3 H226082 10.779 8.777 1.499 0.7855 0.5339 -0.7352 +23564TIP3 OH226083 3.555 9.013 0.944 -0.8586 -0.4166 -0.1090 +23564TIP3 H126084 3.638 8.996 0.901 -2.2256 -2.0493 -2.3437 +23564TIP3 H226085 3.540 9.107 0.932 -0.4622 -0.5532 -1.9358 +23565TIP3 OH226086 9.070 4.563 4.416 0.5703 -0.7077 0.3745 +23565TIP3 H126087 9.120 4.512 4.352 -2.1952 -2.5489 -0.5583 +23565TIP3 H226088 9.100 4.532 4.501 4.2440 1.7043 0.1591 +23566TIP3 OH226089 7.429 8.348 15.947 0.3127 0.0327 -0.3995 +23566TIP3 H126090 7.371 8.408 15.993 0.8678 -0.6484 1.2574 +23566TIP3 H226091 7.426 8.267 15.998 0.8403 -0.8271 -1.6616 +23567TIP3 OH226092 7.878 3.645 0.089 -0.0526 0.0003 0.2414 +23567TIP3 H126093 7.918 3.701 0.155 -2.1308 1.3717 0.4089 +23567TIP3 H226094 7.811 3.596 0.136 -0.8812 0.2614 -0.6427 +23568TIP3 OH226095 1.740 9.425 22.938 0.2028 0.3253 0.2973 +23568TIP3 H126096 1.748 9.330 22.933 0.5284 0.2414 1.8017 +23568TIP3 H226097 1.829 9.456 22.957 0.2153 0.9943 -0.7567 +23569TIP3 OH226098 2.948 5.016 2.172 -0.0035 0.5088 -0.7582 +23569TIP3 H126099 2.964 4.983 2.084 -0.7780 0.3916 -0.8600 +23569TIP3 H226100 2.921 5.107 2.159 -5.4750 -0.8195 -1.2075 +23570TIP3 OH226101 7.523 0.846 3.909 0.0646 1.1432 -0.3422 +23570TIP3 H126102 7.458 0.821 3.975 0.8893 -0.3091 -0.0403 +23570TIP3 H226103 7.539 0.939 3.926 -0.3783 1.0086 0.9496 +23571TIP3 OH226104 5.513 4.751 23.519 0.2526 -0.3057 0.3840 +23571TIP3 H126105 5.551 4.681 23.467 -0.8487 0.4326 -1.4924 +23571TIP3 H226106 5.536 4.729 23.609 0.4213 -2.7463 -0.1986 +23572TIP3 OH226107 9.444 6.530 21.006 0.0285 0.0451 0.1020 +23572TIP3 H126108 9.351 6.519 21.028 -0.0555 -3.0423 -1.2483 +23572TIP3 H226109 9.446 6.538 20.911 1.1830 -2.4205 -0.1728 +23573TIP3 OH226110 9.657 11.294 19.893 -0.4553 0.1835 -0.0181 +23573TIP3 H126111 9.620 11.210 19.867 2.6015 -1.5032 0.6400 +23573TIP3 H226112 9.727 11.272 19.954 1.4782 3.0866 -0.9916 +23574TIP3 OH226113 10.040 7.550 23.183 -0.5846 -0.5291 0.1207 +23574TIP3 H126114 10.128 7.557 23.146 1.1966 -1.9387 3.5937 +23574TIP3 H226115 10.013 7.460 23.165 -0.0146 -0.9941 1.4209 +23575TIP3 OH226116 10.280 4.771 12.206 -0.5269 -0.4036 -0.5102 +23575TIP3 H126117 10.253 4.730 12.124 0.7082 -0.9388 -0.6741 +23575TIP3 H226118 10.269 4.865 12.190 1.5155 -0.3539 -2.0219 +23576TIP3 OH226119 0.862 5.603 23.161 -0.4721 -0.4121 -0.0770 +23576TIP3 H126120 0.886 5.663 23.231 -0.7851 0.8260 -0.9917 +23576TIP3 H226121 0.941 5.595 23.107 -0.5484 -0.5255 -0.1744 +23577TIP3 OH226122 11.089 3.244 1.329 -0.1886 0.4480 0.5829 +23577TIP3 H126123 11.096 3.181 1.401 1.0778 0.1039 0.1982 +23577TIP3 H226124 11.092 3.190 1.250 0.0670 0.9344 0.2563 +23578TIP3 OH226125 5.422 6.900 21.146 0.0850 -0.1760 -0.1153 +23578TIP3 H126126 5.354 6.895 21.214 -1.8068 0.5487 -1.8554 +23578TIP3 H226127 5.460 6.987 21.158 0.1468 -0.2619 0.3456 +23579TIP3 OH226128 1.680 11.642 13.624 0.5644 0.2894 -0.4238 +23579TIP3 H126129 1.647 11.690 13.548 0.5121 1.9589 0.5905 +23579TIP3 H226130 1.755 11.693 13.654 1.4090 -1.0765 -0.1242 +23580TIP3 OH226131 0.440 6.593 21.983 0.2507 0.0181 -0.4109 +23580TIP3 H126132 0.409 6.637 21.904 -0.3555 1.3760 0.5483 +23580TIP3 H226133 0.374 6.613 22.049 0.5668 -1.3830 0.3754 +23581TIP3 OH226134 5.095 9.749 15.400 -0.0767 -0.2648 0.0837 +23581TIP3 H126135 5.098 9.843 15.418 -1.2338 -0.1192 -0.3856 +23581TIP3 H226136 5.074 9.743 15.307 2.4995 -1.0172 -0.5374 +23582TIP3 OH226137 0.687 8.219 22.545 0.1544 -0.2865 -0.5633 +23582TIP3 H126138 0.782 8.231 22.547 0.2488 -1.0000 -0.6683 +23582TIP3 H226139 0.667 8.204 22.453 0.2281 -2.3080 -0.2929 +23583TIP3 OH226140 6.649 5.148 2.577 0.5327 0.2317 -0.0196 +23583TIP3 H126141 6.707 5.187 2.643 -1.0870 0.3184 1.4107 +23583TIP3 H226142 6.581 5.104 2.628 -0.8948 0.4751 -1.6422 +23584TIP3 OH226143 8.477 3.814 21.352 0.0379 0.3205 0.0526 +23584TIP3 H126144 8.502 3.873 21.282 -0.5480 0.5766 0.0596 +23584TIP3 H226145 8.512 3.729 21.325 1.7283 0.8357 0.4968 +23585TIP3 OH226146 4.380 8.555 3.458 0.3364 0.1897 0.0893 +23585TIP3 H126147 4.336 8.629 3.499 -0.0028 -0.3231 0.6599 +23585TIP3 H226148 4.415 8.504 3.530 1.6414 0.4326 -0.3451 +23586TIP3 OH226149 9.031 9.188 22.635 0.0762 0.4550 -0.0664 +23586TIP3 H126150 8.942 9.155 22.619 -0.7467 1.7350 1.5903 +23586TIP3 H226151 9.040 9.188 22.730 1.5342 1.2038 -0.1787 +23587TIP3 OH226152 4.541 0.305 1.320 0.1532 -0.1034 0.1950 +23587TIP3 H126153 4.585 0.311 1.405 -0.3839 2.2958 0.3859 +23587TIP3 H226154 4.460 0.354 1.332 -0.3323 -0.4411 -1.4702 +23588TIP3 OH226155 1.258 5.914 14.294 -0.4891 -0.0231 0.9199 +23588TIP3 H126156 1.265 5.829 14.336 1.5589 -0.1997 0.3329 +23588TIP3 H226157 1.341 5.958 14.313 0.7208 -0.2103 -2.9769 +23589TIP3 OH226158 8.595 4.856 3.595 0.0978 0.0853 0.1748 +23589TIP3 H126159 8.628 4.854 3.685 -1.1132 -0.4316 0.6279 +23589TIP3 H226160 8.502 4.833 3.603 -0.3597 1.3691 -1.0656 +23590TIP3 OH226161 11.114 0.930 20.129 0.0639 -0.5057 0.2222 +23590TIP3 H126162 11.089 0.842 20.102 2.5977 -1.2167 -0.0983 +23590TIP3 H226163 11.096 0.934 20.222 -0.7019 -1.1135 0.1027 +23591TIP3 OH226164 6.225 2.796 19.072 0.2967 0.1259 0.4319 +23591TIP3 H126165 6.277 2.727 19.113 0.0755 -0.4159 -0.1952 +23591TIP3 H226166 6.135 2.763 19.076 0.1661 0.4635 0.2903 +23592TIP3 OH226167 8.631 9.381 2.625 0.1158 0.2942 0.3990 +23592TIP3 H126168 8.603 9.371 2.716 0.0893 0.5042 0.4141 +23592TIP3 H226169 8.720 9.415 2.631 0.3755 -0.3593 0.3498 +23593TIP3 OH226170 4.347 6.438 1.851 0.0829 0.2795 0.1859 +23593TIP3 H126171 4.423 6.413 1.798 -0.9405 -0.2449 -1.0695 +23593TIP3 H226172 4.353 6.534 1.857 0.6181 0.2790 -0.2359 +23594TIP3 OH226173 4.234 2.894 21.040 -0.2025 0.2052 0.0849 +23594TIP3 H126174 4.298 2.824 21.027 -1.4508 -1.1934 1.0073 +23594TIP3 H226175 4.273 2.971 20.999 0.0728 -1.6170 -3.4214 +23595TIP3 OH226176 10.483 6.012 12.785 -0.0664 -0.1060 0.2759 +23595TIP3 H126177 10.506 6.093 12.738 0.3831 -0.2595 0.2206 +23595TIP3 H226178 10.426 6.040 12.856 -2.6517 -0.1015 -1.6488 +23596TIP3 OH226179 3.400 1.937 12.069 0.2142 -0.5943 -0.0743 +23596TIP3 H126180 3.437 1.916 11.983 1.8913 -0.2611 0.5350 +23596TIP3 H226181 3.356 1.856 12.096 -0.8582 -0.5279 -1.4672 +23597TIP3 OH226182 6.906 9.485 1.627 -0.0523 0.5342 -0.2384 +23597TIP3 H126183 6.857 9.557 1.590 0.2422 0.5301 -0.6415 +23597TIP3 H226184 6.924 9.427 1.553 -0.0416 0.1910 0.0297 +23598TIP3 OH226185 7.058 3.079 1.270 -0.6695 -0.0815 0.2261 +23598TIP3 H126186 7.010 3.131 1.335 -0.2019 1.3135 -0.5051 +23598TIP3 H226187 7.035 3.119 1.186 0.0903 -0.7588 -0.3172 +23599TIP3 OH226188 10.969 2.380 0.602 0.4261 0.4706 0.1831 +23599TIP3 H126189 10.935 2.455 0.552 -1.5386 -0.0467 0.6884 +23599TIP3 H226190 10.914 2.376 0.680 2.7256 0.5724 1.9217 +23600TIP3 OH226191 11.652 0.141 2.839 0.5090 0.5168 -0.2139 +23600TIP3 H126192 11.733 0.101 2.870 0.2978 -1.0238 -1.4995 +23600TIP3 H226193 11.583 0.078 2.862 0.4257 -1.2034 -4.2802 +23601TIP3 OH226194 4.985 5.475 0.313 -0.0836 0.2410 -0.7519 +23601TIP3 H126195 5.060 5.515 0.355 0.4576 -0.2531 -1.2269 +23601TIP3 H226196 5.018 5.391 0.280 -1.1588 -0.5781 0.1687 +23602TIP3 OH226197 4.641 6.995 22.993 -0.2471 0.1611 0.0366 +23602TIP3 H126198 4.604 6.985 23.081 -0.7024 0.1076 -0.1553 +23602TIP3 H226199 4.734 7.012 23.007 0.1341 -2.0405 0.4749 +23603TIP3 OH226200 4.518 3.858 12.349 0.8650 0.1146 -0.0510 +23603TIP3 H126201 4.527 3.927 12.415 0.9003 -1.3105 1.4859 +23603TIP3 H226202 4.424 3.843 12.342 0.7774 1.0506 -1.2159 +23604TIP3 OH226203 10.839 7.795 0.955 -0.1568 0.1162 0.5989 +23604TIP3 H126204 10.883 7.822 1.036 0.1287 -0.1498 0.5339 +23604TIP3 H226205 10.910 7.766 0.898 -0.4809 -1.3184 0.8734 +23605TIP3 OH226206 0.656 3.063 7.735 0.0360 -0.0631 -0.0096 +23605TIP3 H126207 0.596 2.999 7.698 1.4350 -1.7135 0.4751 +23605TIP3 H226208 0.738 3.050 7.688 0.6422 0.6719 0.8114 +23606TIP3 OH226209 4.692 6.595 20.558 -0.1634 -0.3681 1.1414 +23606TIP3 H126210 4.667 6.594 20.650 0.9342 -1.8162 1.4649 +23606TIP3 H226211 4.779 6.635 20.556 -0.3077 -0.0646 0.6938 +23607TIP3 OH226212 0.545 1.574 3.591 0.0087 0.0529 -0.1993 +23607TIP3 H126213 0.490 1.509 3.547 0.5696 0.4103 -1.4846 +23607TIP3 H226214 0.634 1.553 3.563 0.4404 0.0474 1.1305 +23608TIP3 OH226215 10.649 5.737 19.619 0.4973 0.1267 0.4437 +23608TIP3 H126216 10.597 5.675 19.670 -2.1299 0.6138 -1.4419 +23608TIP3 H226217 10.640 5.708 19.528 0.8544 2.0833 -0.2733 +23609TIP3 OH226218 1.794 5.468 2.650 -0.7141 -0.2931 -0.6354 +23609TIP3 H126219 1.806 5.538 2.713 1.2971 0.0221 -1.2908 +23609TIP3 H226220 1.782 5.389 2.703 -1.6073 0.3190 0.1017 +23610TIP3 OH226221 9.053 8.303 1.415 0.4423 -0.2966 0.3955 +23610TIP3 H126222 9.076 8.239 1.347 1.0190 1.8787 -1.5916 +23610TIP3 H226223 8.958 8.294 1.425 0.4970 -1.3552 0.0739 +23611TIP3 OH226224 1.148 6.929 12.286 0.0786 0.1218 0.4064 +23611TIP3 H126225 1.243 6.927 12.275 0.4439 -1.8832 3.0070 +23611TIP3 H226226 1.126 7.022 12.293 1.7552 0.6294 -0.5709 +23612TIP3 OH226227 1.505 6.627 21.549 -0.0371 0.2210 0.2356 +23612TIP3 H126228 1.417 6.592 21.535 -0.1109 -0.3622 1.9871 +23612TIP3 H226229 1.494 6.722 21.542 -0.7158 0.1364 0.0295 +23613TIP3 OH226230 5.591 5.832 0.035 0.0061 -0.3842 -0.3551 +23613TIP3 H126231 5.580 5.751 -0.016 0.2447 -1.1623 0.7818 +23613TIP3 H226232 5.686 5.843 0.041 -0.0217 -0.2568 -0.1507 +23614TIP3 OH226233 5.256 6.980 2.624 0.2376 -0.5555 0.1304 +23614TIP3 H126234 5.294 6.911 2.571 0.7716 -0.9852 1.0385 +23614TIP3 H226235 5.317 7.054 2.615 0.6676 -0.8426 0.6415 +23615TIP3 OH226236 7.372 1.759 19.581 -0.4160 0.1144 0.3834 +23615TIP3 H126237 7.318 1.834 19.553 -0.6336 -0.2446 -0.1844 +23615TIP3 H226238 7.308 1.690 19.599 -0.1521 -0.4036 -0.5613 +23616TIP3 OH226239 0.226 5.071 0.443 0.3194 0.4448 -0.2476 +23616TIP3 H126240 0.231 5.025 0.527 0.2268 0.9237 0.0268 +23616TIP3 H226241 0.181 5.153 0.464 0.6251 0.7318 -0.6949 +23617TIP3 OH226242 7.934 5.361 2.930 -0.8803 -0.7479 -0.0964 +23617TIP3 H126243 7.958 5.335 3.019 -2.6999 0.4497 0.8038 +23617TIP3 H226244 8.017 5.378 2.886 0.0237 -0.3872 1.6867 +23618TIP3 OH226245 10.272 6.792 1.313 0.3464 0.1255 0.5553 +23618TIP3 H126246 10.222 6.774 1.233 -0.3508 0.8794 0.8121 +23618TIP3 H226247 10.207 6.822 1.376 0.9803 0.1182 1.2297 +23619TIP3 OH226248 2.410 1.785 13.342 0.4980 0.1588 0.0621 +23619TIP3 H126249 2.378 1.844 13.411 -0.1829 1.2378 -1.1246 +23619TIP3 H226250 2.486 1.741 13.381 0.4677 1.1492 1.3068 +23620TIP3 OH226251 3.851 7.180 22.254 -0.0533 0.0965 0.3453 +23620TIP3 H126252 3.814 7.199 22.168 -0.6857 -0.7594 0.4135 +23620TIP3 H226253 3.805 7.238 22.314 -0.2704 0.0446 0.2275 +23621TIP3 OH226254 0.030 5.517 2.448 -0.2520 -0.0941 -0.4246 +23621TIP3 H126255 0.081 5.444 2.483 -0.3444 0.0788 0.0809 +23621TIP3 H226256 -0.061 5.490 2.455 -0.4633 0.9745 2.0081 +23622TIP3 OH226257 10.350 5.013 20.322 0.0666 0.1364 -0.3655 +23622TIP3 H126258 10.404 4.935 20.312 -0.0832 -0.4877 2.6910 +23622TIP3 H226259 10.261 4.983 20.307 0.1471 0.0876 -0.7482 +23623TIP3 OH226260 1.793 8.602 12.840 -0.5637 -0.5934 -0.2113 +23623TIP3 H126261 1.853 8.651 12.783 1.8344 0.8685 3.2066 +23623TIP3 H226262 1.824 8.511 12.834 0.4925 -0.2443 -0.2666 +23624TIP3 OH226263 5.807 4.504 21.801 -0.4462 -0.7734 0.1542 +23624TIP3 H126264 5.802 4.420 21.847 1.7738 -0.2809 1.4006 +23624TIP3 H226265 5.784 4.569 21.867 -2.7106 -0.3363 -0.9449 +23625TIP3 OH226266 7.795 6.150 23.260 -0.1708 -0.3022 0.5966 +23625TIP3 H126267 7.851 6.114 23.192 1.6121 -0.1998 1.9343 +23625TIP3 H226268 7.706 6.127 23.233 0.3583 0.6132 -2.2402 +23626TIP3 OH226269 9.228 0.913 0.085 0.0710 -0.8158 -0.0233 +23626TIP3 H126270 9.262 0.840 0.137 -1.5700 -2.2212 -0.8486 +23626TIP3 H226271 9.133 0.904 0.089 -0.2759 2.1184 0.9801 +23627TIP3 OH226272 1.155 4.653 9.437 0.4071 -0.3462 -0.0278 +23627TIP3 H126273 1.176 4.738 9.399 -0.3514 0.0435 0.4098 +23627TIP3 H226274 1.110 4.606 9.367 -0.2236 0.0584 0.0908 +23628TIP3 OH226275 9.483 9.036 2.403 -0.4290 0.9781 0.5416 +23628TIP3 H126276 9.523 8.986 2.474 1.7418 2.0653 0.1807 +23628TIP3 H226277 9.502 8.985 2.324 -2.6997 -0.1508 0.6532 +23629TIP3 OH226278 2.485 2.634 21.776 -0.0762 0.5938 0.2312 +23629TIP3 H126279 2.569 2.642 21.821 0.8456 -0.7597 -1.1490 +23629TIP3 H226280 2.420 2.639 21.846 1.1091 1.9765 1.2964 +23630TIP3 OH226281 11.565 7.736 21.363 -0.0615 0.0711 0.6288 +23630TIP3 H126282 11.480 7.766 21.395 0.4875 1.8150 0.5237 +23630TIP3 H226283 11.605 7.813 21.322 1.5874 -0.6974 0.6964 +23631TIP3 OH226284 8.552 4.674 0.909 0.2683 0.1739 -0.0003 +23631TIP3 H126285 8.633 4.670 0.959 0.2225 -2.2798 -0.0084 +23631TIP3 H226286 8.579 4.674 0.817 0.2714 1.0509 -0.0077 +23632TIP3 OH226287 6.644 4.315 9.732 -0.4662 0.3176 0.4207 +23632TIP3 H126288 6.684 4.344 9.814 -2.2550 0.3785 1.3358 +23632TIP3 H226289 6.682 4.229 9.716 -0.7653 -0.1194 1.8567 +23633TIP3 OH226290 5.418 7.573 1.381 0.2730 -0.0286 -0.3560 +23633TIP3 H126291 5.427 7.497 1.323 2.5771 1.4557 -2.1401 +23633TIP3 H226292 5.506 7.588 1.415 -0.0340 2.0039 -0.3379 +23634TIP3 OH226293 8.241 5.339 21.242 0.2203 0.1549 -0.4099 +23634TIP3 H126294 8.199 5.364 21.324 -0.2811 -0.8499 -0.3453 +23634TIP3 H226295 8.322 5.391 21.240 1.2110 -1.1591 1.6515 +23635TIP3 OH226296 9.643 2.303 3.830 -0.0842 -0.2555 -0.1305 +23635TIP3 H126297 9.718 2.360 3.848 0.5723 -0.2429 -2.5397 +23635TIP3 H226298 9.593 2.303 3.911 1.5585 1.2086 0.9620 +23636TIP3 OH226299 7.670 5.779 19.770 0.1301 -0.5208 -0.4300 +23636TIP3 H126300 7.682 5.869 19.739 -1.3340 0.3655 1.4361 +23636TIP3 H226301 7.597 5.745 19.717 -0.3736 -0.0503 -0.0439 +23637TIP3 OH226302 6.440 2.256 16.550 0.1966 0.1348 0.2869 +23637TIP3 H126303 6.385 2.317 16.599 1.9337 1.8356 0.2156 +23637TIP3 H226304 6.513 2.237 16.609 0.4719 -0.6708 -0.2960 +23638TIP3 OH226305 1.481 0.464 2.181 -0.3238 0.0948 -0.4237 +23638TIP3 H126306 1.548 0.460 2.113 0.1096 -2.1363 0.0532 +23638TIP3 H226307 1.406 0.418 2.143 -0.7249 0.4587 -0.0720 +23639TIP3 OH226308 7.970 8.128 11.148 0.3593 0.6164 -0.4719 +23639TIP3 H126309 8.039 8.194 11.141 1.2260 -0.3683 -1.3962 +23639TIP3 H226310 8.006 8.061 11.205 -0.5612 0.9481 0.5479 +23640TIP3 OH226311 6.052 0.793 23.365 0.1760 -0.4131 0.3698 +23640TIP3 H126312 6.129 0.820 23.315 1.4611 -0.5593 2.1926 +23640TIP3 H226313 6.086 0.770 23.451 -1.8622 -0.9196 1.0877 +23641TIP3 OH226314 10.306 5.445 2.318 -0.8301 0.0535 0.1600 +23641TIP3 H126315 10.319 5.352 2.338 -0.2871 -0.0569 -0.6472 +23641TIP3 H226316 10.394 5.483 2.320 -1.0975 0.6626 0.9536 +23642TIP3 OH226317 0.029 4.599 1.053 0.3617 0.4394 0.3752 +23642TIP3 H126318 0.005 4.675 1.000 0.0141 0.6266 0.7997 +23642TIP3 H226319 0.036 4.633 1.142 1.2927 0.2002 0.4044 +23643TIP3 OH226320 1.624 2.436 9.317 -0.4189 0.4678 0.3033 +23643TIP3 H126321 1.711 2.440 9.356 -0.4675 -1.1545 0.6608 +23643TIP3 H226322 1.592 2.526 9.321 0.9613 0.9691 0.7975 +23644TIP3 OH226323 11.066 2.289 14.251 0.0331 -0.7500 -0.3432 +23644TIP3 H126324 11.113 2.283 14.334 -1.0284 -1.8612 0.2034 +23644TIP3 H226325 11.021 2.374 14.255 0.0654 -0.7578 0.1594 +23645TIP3 OH226326 6.686 4.677 2.728 0.0608 -0.0533 -0.1318 +23645TIP3 H126327 6.668 4.583 2.724 0.2512 -0.0919 -0.0626 +23645TIP3 H226328 6.625 4.715 2.664 -1.2389 -0.0483 1.0539 +23646TIP3 OH226329 7.480 3.439 1.124 0.4091 0.6120 0.3818 +23646TIP3 H126330 7.452 3.451 1.215 2.9053 -1.9573 1.6477 +23646TIP3 H226331 7.510 3.526 1.096 -1.1306 1.6134 1.6844 +23647TIP3 OH226332 7.380 4.003 8.772 0.3937 0.8053 -0.3767 +23647TIP3 H126333 7.417 4.078 8.725 0.5709 0.8647 -0.1423 +23647TIP3 H226334 7.364 4.035 8.861 -0.4387 0.8470 -0.5393 +23648TIP3 OH226335 8.587 2.438 2.588 -0.1219 0.0896 0.4694 +23648TIP3 H126336 8.564 2.400 2.504 0.5000 0.3129 0.1883 +23648TIP3 H226337 8.641 2.514 2.566 0.4244 -0.1110 1.0760 +23649TIP3 OH226338 10.024 6.635 19.391 -0.2298 0.6130 0.0979 +23649TIP3 H126339 9.959 6.590 19.445 -0.8333 -1.1329 -1.9360 +23649TIP3 H226340 10.107 6.591 19.411 -0.1761 0.9308 0.6015 +23650TIP3 OH226341 2.658 11.642 2.353 0.2537 -0.3131 -0.3655 +23650TIP3 H126342 2.712 11.629 2.431 0.6091 0.9917 -0.3834 +23650TIP3 H226343 2.682 11.728 2.321 -0.7156 -0.3697 -1.2808 +23651TIP3 OH226344 2.686 6.194 0.157 0.4331 0.6045 -0.9001 +23651TIP3 H126345 2.689 6.098 0.161 2.1683 0.5943 -1.6159 +23651TIP3 H226346 2.630 6.219 0.230 -0.3540 -0.9688 -0.9274 +23652TIP3 OH226347 0.376 10.741 12.269 0.2440 -0.7191 -0.0174 +23652TIP3 H126348 0.408 10.652 12.253 -1.4942 -1.0766 -1.9366 +23652TIP3 H226349 0.379 10.784 12.184 -2.5349 -0.2265 0.0447 +23653TIP3 OH226350 9.232 2.972 21.169 -0.3156 0.3223 0.4076 +23653TIP3 H126351 9.158 3.029 21.152 -0.0028 0.9890 1.2040 +23653TIP3 H226352 9.200 2.910 21.235 -0.2233 0.5084 0.6302 +23654TIP3 OH226353 7.211 4.401 0.613 -0.1145 0.8516 0.0523 +23654TIP3 H126354 7.305 4.397 0.600 -0.2353 0.6932 -0.8154 +23654TIP3 H226355 7.198 4.373 0.703 0.7278 1.6226 0.4286 +23655TIP3 OH226356 5.762 11.151 8.010 -0.3324 0.1424 -0.1820 +23655TIP3 H126357 5.730 11.066 7.978 -0.3487 0.4249 -0.9359 +23655TIP3 H226358 5.686 11.190 8.052 -0.8771 0.6009 -1.5401 +23656TIP3 OH226359 10.428 3.952 12.733 0.3576 0.0591 0.1669 +23656TIP3 H126360 10.405 3.861 12.713 0.9616 0.3640 -2.1848 +23656TIP3 H226361 10.348 4.001 12.715 1.2308 0.4951 -3.1535 +23657TIP3 OH226362 0.001 6.715 22.841 0.5779 0.6783 0.6292 +23657TIP3 H126363 0.096 6.708 22.826 0.7323 1.1583 1.3470 +23657TIP3 H226364 -0.035 6.637 22.799 1.4029 -0.0368 1.1995 +23658TIP3 OH226365 11.174 0.905 22.299 0.2403 -0.4751 -0.6433 +23658TIP3 H126366 11.151 0.907 22.206 0.0541 -1.6401 -0.6390 +23658TIP3 H226367 11.142 0.988 22.334 -1.0333 -0.6638 -1.3148 +23659TIP3 OH226368 7.101 5.867 2.535 -0.1734 0.1137 0.1875 +23659TIP3 H126369 7.087 5.788 2.587 0.3549 0.6399 1.1582 +23659TIP3 H226370 7.020 5.917 2.544 -0.2848 -0.0433 0.0593 +23660TIP3 OH226371 3.573 11.366 1.726 0.1725 -0.1134 0.3872 +23660TIP3 H126372 3.655 11.358 1.679 -0.5206 0.6396 -0.9994 +23660TIP3 H226373 3.589 11.322 1.810 1.5858 -1.0334 -0.3343 +23661TIP3 OH226374 5.336 2.402 0.977 0.0519 -0.1627 0.2721 +23661TIP3 H126375 5.251 2.419 0.935 -0.5701 -0.5072 1.3533 +23661TIP3 H226376 5.350 2.477 1.035 1.5692 1.0094 -1.5049 +23662TIP3 OH226377 10.038 0.151 14.756 0.0352 -0.4073 -0.1790 +23662TIP3 H126378 10.102 0.085 14.782 0.3240 0.3011 0.9767 +23662TIP3 H226379 10.046 0.156 14.661 2.1266 0.0766 -0.0287 +23663TIP3 OH226380 2.540 2.948 11.097 -0.4285 0.1718 0.3475 +23663TIP3 H126381 2.450 2.969 11.071 -0.5322 0.6936 1.0661 +23663TIP3 H226382 2.583 3.033 11.105 0.2892 -0.1035 -0.5158 +23664TIP3 OH226383 5.533 2.250 10.128 -0.8412 0.1532 -0.3600 +23664TIP3 H126384 5.627 2.233 10.137 -0.7438 1.3605 1.5126 +23664TIP3 H226385 5.493 2.163 10.122 0.3878 -0.3718 -1.3513 +23665TIP3 OH226386 3.833 5.919 2.236 -0.1218 -0.3772 -0.1494 +23665TIP3 H126387 3.830 5.978 2.312 3.2048 2.5294 -1.9618 +23665TIP3 H226388 3.797 5.972 2.164 -0.2044 -1.8647 -1.2497 +23666TIP3 OH226389 1.649 9.155 11.336 0.0050 -0.3748 0.4863 +23666TIP3 H126390 1.612 9.180 11.251 0.1099 1.9008 1.0474 +23666TIP3 H226391 1.578 9.107 11.379 -1.1176 0.9877 0.2351 +23667TIP3 OH226392 3.976 2.908 22.489 0.6740 -0.0581 0.1876 +23667TIP3 H126393 3.939 2.923 22.403 -0.0221 1.3305 0.7103 +23667TIP3 H226394 3.918 2.844 22.530 0.2795 0.2355 0.0856 +23668TIP3 OH226395 0.824 4.763 21.369 -1.1083 -0.5469 0.2732 +23668TIP3 H126396 0.868 4.680 21.352 -1.6777 -0.8302 0.1438 +23668TIP3 H226397 0.881 4.829 21.331 -0.3282 -0.8246 0.9569 +23669TIP3 OH226398 9.733 4.753 21.383 0.0245 0.1317 0.0171 +23669TIP3 H126399 9.664 4.819 21.394 1.4945 1.5658 1.2567 +23669TIP3 H226400 9.730 4.701 21.464 0.8268 0.6852 0.4253 +23670TIP3 OH226401 2.047 0.665 13.690 0.6850 -0.1433 0.5348 +23670TIP3 H126402 2.071 0.656 13.598 -1.8495 0.2739 -0.2441 +23670TIP3 H226403 2.039 0.760 13.704 0.4477 -0.2249 0.9837 +23671TIP3 OH226404 8.001 2.800 3.178 0.0530 -0.7855 0.3724 +23671TIP3 H126405 7.976 2.804 3.086 -0.6722 0.1723 0.5991 +23671TIP3 H226406 7.922 2.772 3.223 -0.0833 0.3413 0.8728 +23672TIP3 OH226407 10.854 2.213 12.574 -0.1816 -0.2354 -0.1273 +23672TIP3 H126408 10.794 2.140 12.591 0.6939 -1.0606 -0.4977 +23672TIP3 H226409 10.906 2.185 12.499 -0.3285 1.0989 -0.7539 +23673TIP3 OH226410 8.536 4.634 21.536 -0.0850 -0.7974 0.5297 +23673TIP3 H126411 8.596 4.570 21.499 0.8673 -0.0552 0.7497 +23673TIP3 H226412 8.569 4.651 21.624 -2.2736 -2.4642 1.7505 +23674TIP3 OH226413 3.357 6.114 15.326 0.4222 -0.2928 -0.5141 +23674TIP3 H126414 3.313 6.084 15.406 0.2380 -0.3917 -0.6519 +23674TIP3 H226415 3.435 6.059 15.320 1.0507 0.4976 0.2182 +23675TIP3 OH226416 2.250 2.422 3.839 -0.0394 1.0383 -0.2541 +23675TIP3 H126417 2.210 2.336 3.847 1.2163 0.5444 1.1034 +23675TIP3 H226418 2.178 2.484 3.847 -0.5561 0.1911 2.4092 +23676TIP3 OH226419 9.453 0.272 19.437 -0.2893 -0.1088 0.0468 +23676TIP3 H126420 9.439 0.197 19.380 -1.0797 -1.5835 2.0357 +23676TIP3 H226421 9.368 0.315 19.440 -0.4773 -0.5043 0.6861 +23677TIP3 OH226422 4.003 5.789 22.634 -0.6325 0.1552 -0.5718 +23677TIP3 H126423 4.026 5.748 22.717 -0.9077 1.5185 0.1954 +23677TIP3 H226424 4.087 5.805 22.590 -0.5411 -1.8460 -1.2317 +23678TIP3 OH226425 9.367 8.479 1.674 -0.5968 -0.1657 -0.5102 +23678TIP3 H126426 9.400 8.567 1.692 -0.0578 -0.3811 -0.4212 +23678TIP3 H226427 9.340 8.445 1.760 -0.3045 -0.2828 -0.4624 +23679TIP3 OH226428 0.168 2.028 3.466 0.5584 0.1279 0.3606 +23679TIP3 H126429 0.115 2.025 3.546 0.6531 0.9146 0.4562 +23679TIP3 H226430 0.152 2.114 3.429 -0.6447 -0.7469 -1.2835 +23680TIP3 OH226431 4.934 8.278 3.901 0.5395 0.0275 0.2438 +23680TIP3 H126432 4.867 8.229 3.948 1.4387 0.1228 1.6844 +23680TIP3 H226433 4.928 8.367 3.935 1.4425 0.0183 0.4587 +23681TIP3 OH226434 1.522 2.882 19.554 -0.1117 -0.5390 0.4019 +23681TIP3 H126435 1.448 2.827 19.529 -0.6801 1.1064 -2.0255 +23681TIP3 H226436 1.487 2.971 19.551 1.1812 0.1020 2.4771 +23682TIP3 OH226437 10.633 5.128 2.453 -0.2663 0.0090 -0.3376 +23682TIP3 H126438 10.620 5.215 2.490 0.3218 -0.6622 1.5160 +23682TIP3 H226439 10.568 5.073 2.498 -0.3981 -0.6015 -1.2385 +23683TIP3 OH226440 8.078 4.953 0.093 -0.0571 -0.1989 -0.3406 +23683TIP3 H126441 8.083 4.999 0.010 2.6795 -0.5566 -0.4733 +23683TIP3 H226442 8.039 4.868 0.072 -0.0992 0.0104 -1.1123 +23684TIP3 OH226443 3.431 10.379 22.288 -0.0542 -0.2010 0.1411 +23684TIP3 H126444 3.364 10.410 22.227 0.3947 -1.5442 -1.0991 +23684TIP3 H226445 3.508 10.364 22.234 0.5552 -0.8430 1.1456 +23685TIP3 OH226446 7.675 10.647 21.573 0.3140 -0.1925 -0.2733 +23685TIP3 H126447 7.663 10.608 21.660 0.9434 -0.6433 -0.3783 +23685TIP3 H226448 7.618 10.724 21.572 -3.0554 -2.5145 -1.0185 +23686TIP3 OH226449 1.808 10.228 2.992 -0.3677 -0.1079 0.5388 +23686TIP3 H126450 1.809 10.318 2.962 -1.6923 -0.5248 -0.8407 +23686TIP3 H226451 1.760 10.231 3.075 -1.8105 0.2609 -0.2746 +23687TIP3 OH226452 8.528 9.853 23.565 0.3574 -0.3930 -0.0838 +23687TIP3 H126453 8.445 9.837 23.609 -0.0928 0.1987 -0.6950 +23687TIP3 H226454 8.506 9.912 23.492 0.9905 -1.7033 -1.3985 +23688TIP3 OH226455 10.497 7.443 13.139 0.2457 0.0676 0.3825 +23688TIP3 H126456 10.571 7.451 13.080 0.1556 1.9711 0.4456 +23688TIP3 H226457 10.523 7.377 13.203 0.1831 -2.3687 -1.9360 +23689TIP3 OH226458 6.289 6.942 13.716 -0.8589 -0.1250 -0.1016 +23689TIP3 H126459 6.359 7.004 13.735 0.0209 -1.2481 0.3486 +23689TIP3 H226460 6.228 6.992 13.660 0.5445 0.6991 -0.9553 +23690TIP3 OH226461 5.726 5.453 0.275 0.1281 -0.1278 0.8056 +23690TIP3 H126462 5.703 5.524 0.335 1.1169 -0.5464 1.7190 +23690TIP3 H226463 5.804 5.485 0.228 -0.0435 -0.2029 0.4653 +23691TIP3 OH226464 6.458 9.249 22.105 -0.4412 -0.3336 -0.0677 +23691TIP3 H126465 6.534 9.241 22.048 -0.3914 1.4286 -0.3003 +23691TIP3 H226466 6.489 9.220 22.190 -0.2724 -2.1599 -0.7098 +23692TIP3 OH226467 3.725 6.508 3.260 -0.2638 0.3502 -0.5200 +23692TIP3 H126468 3.804 6.538 3.215 0.2246 0.5454 0.4509 +23692TIP3 H226469 3.676 6.460 3.193 -0.5546 2.3702 -1.8392 +23693TIP3 OH226470 5.062 6.769 2.633 0.0161 -0.0786 0.4967 +23693TIP3 H126471 5.075 6.699 2.697 -0.3801 0.8875 1.6778 +23693TIP3 H226472 5.140 6.825 2.642 -0.5362 0.6429 0.9245 +23694TIP3 OH226473 0.469 8.521 2.420 -0.5220 0.2155 -0.0965 +23694TIP3 H126474 0.529 8.510 2.346 -1.4023 -0.7777 -0.6869 +23694TIP3 H226475 0.488 8.609 2.454 -1.2150 1.3825 -2.5163 +23695TIP3 OH226476 4.612 11.566 23.295 -0.7467 -0.3163 0.4411 +23695TIP3 H126477 4.637 11.570 23.387 -1.4964 -0.3358 0.6471 +23695TIP3 H226478 4.695 11.575 23.247 -0.3514 -0.3673 1.1147 +23696TIP3 OH226479 9.761 5.884 1.739 -0.1391 -0.6248 -0.0814 +23696TIP3 H126480 9.732 5.847 1.823 -0.2287 -1.2359 -0.3770 +23696TIP3 H226481 9.747 5.814 1.676 -0.5234 -0.0076 -0.7001 +23697TIP3 OH226482 4.349 1.606 2.431 0.0491 0.4050 0.6773 +23697TIP3 H126483 4.419 1.641 2.486 0.0019 0.9256 0.4176 +23697TIP3 H226484 4.394 1.559 2.361 0.1414 0.6679 0.5574 +23698TIP3 OH226485 5.027 9.734 23.025 0.0298 0.0550 -0.0361 +23698TIP3 H126486 4.957 9.744 23.090 -0.6747 -0.3242 -0.7299 +23698TIP3 H226487 5.006 9.797 22.957 0.1267 -0.3545 -0.4492 +23699TIP3 OH226488 6.198 0.423 14.899 -0.4902 -0.2263 0.5043 +23699TIP3 H126489 6.151 0.348 14.935 1.8338 -1.9182 0.2699 +23699TIP3 H226490 6.207 0.405 14.806 3.9850 -2.2111 1.0316 +23700TIP3 OH226491 9.246 7.892 11.521 -0.3544 -0.0873 0.3763 +23700TIP3 H126492 9.242 7.968 11.463 0.3037 -0.7793 -0.6137 +23700TIP3 H226493 9.169 7.900 11.577 0.0360 1.6392 0.7203 +23701TIP3 OH226494 10.770 3.701 0.038 0.0366 0.0206 0.2389 +23701TIP3 H126495 10.711 3.723 0.111 0.8835 0.7686 0.7212 +23701TIP3 H226496 10.855 3.737 0.065 0.5439 -0.3970 -0.7713 +23702TIP3 OH226497 10.411 2.284 0.712 0.6076 -0.1277 -0.1552 +23702TIP3 H126498 10.398 2.314 0.802 -0.2508 2.7580 -1.1519 +23702TIP3 H226499 10.340 2.324 0.662 0.6910 -2.1518 -2.0800 +23703TIP3 OH226500 1.440 10.063 21.276 0.5204 0.0345 0.3447 +23703TIP3 H126501 1.472 10.150 21.250 0.4647 0.7074 2.3528 +23703TIP3 H226502 1.356 10.054 21.230 0.2292 1.3340 0.5701 +23704TIP3 OH226503 11.065 8.665 3.561 -0.3006 0.5055 -0.3206 +23704TIP3 H126504 11.021 8.602 3.504 1.3759 -0.8205 -0.2276 +23704TIP3 H226505 11.153 8.674 3.524 0.8607 -0.4398 2.0252 +23705TIP3 OH226506 7.306 8.636 8.343 0.6942 -0.2588 0.3876 +23705TIP3 H126507 7.344 8.676 8.421 -0.8963 1.0062 0.5733 +23705TIP3 H226508 7.218 8.610 8.370 0.1540 0.0945 -0.9476 +23706TIP3 OH226509 5.828 10.476 23.443 -0.1927 -0.5292 0.0651 +23706TIP3 H126510 5.805 10.534 23.371 0.7710 -0.2460 -0.0350 +23706TIP3 H226511 5.901 10.519 23.487 -1.2400 -0.3359 1.6921 +23707TIP3 OH226512 1.176 6.977 22.319 0.2779 -0.1729 -0.1222 +23707TIP3 H126513 1.155 6.903 22.262 2.0076 -0.7909 -0.0160 +23707TIP3 H226514 1.218 6.938 22.395 -0.0474 0.8189 0.5915 +23708TIP3 OH226515 8.047 2.656 0.763 -0.5113 0.5272 0.5042 +23708TIP3 H126516 8.069 2.743 0.729 -2.1453 0.6775 -0.2371 +23708TIP3 H226517 8.013 2.608 0.687 0.0976 -0.6771 0.9698 +23709TIP3 OH226518 9.411 10.880 20.860 0.0837 -0.2841 0.2748 +23709TIP3 H126519 9.448 10.807 20.810 -0.1426 0.3999 -0.9309 +23709TIP3 H226520 9.436 10.862 20.951 0.3291 -1.6684 -0.0449 +23710TIP3 OH226521 10.622 4.784 20.817 0.1730 -0.6287 0.1371 +23710TIP3 H126522 10.644 4.874 20.796 1.2096 -0.9468 -0.1561 +23710TIP3 H226523 10.534 4.790 20.856 -0.2796 0.3581 -0.9711 +23711TIP3 OH226524 11.232 11.250 22.184 -0.2014 -0.3064 0.3717 +23711TIP3 H126525 11.266 11.290 22.264 0.8515 -3.2501 1.5404 +23711TIP3 H226526 11.302 11.262 22.119 -0.4584 0.8419 0.2966 +23712TIP3 OH226527 8.852 8.527 3.036 -0.5603 0.5433 0.0654 +23712TIP3 H126528 8.920 8.579 2.995 -0.1686 0.0425 0.0715 +23712TIP3 H226529 8.848 8.559 3.126 0.3491 -0.0784 0.3398 +23713TIP3 OH226530 1.645 9.386 22.206 0.4609 -0.1386 0.4735 +23713TIP3 H126531 1.689 9.431 22.133 -0.4538 1.3767 0.8171 +23713TIP3 H226532 1.698 9.307 22.220 0.7654 -0.4010 -1.7075 +23714TIP3 OH226533 10.911 10.505 1.228 0.2171 -0.1900 0.6206 +23714TIP3 H126534 11.005 10.515 1.241 0.0626 0.4347 1.3333 +23714TIP3 H226535 10.898 10.410 1.224 0.9731 -0.2636 -0.2973 +23715TIP3 OH226536 3.698 11.481 15.596 -0.0475 -0.0229 0.0828 +23715TIP3 H126537 3.737 11.444 15.675 2.3388 -0.3107 -1.1460 +23715TIP3 H226538 3.772 11.512 15.545 -1.5180 0.2645 -2.0017 +23716TIP3 OH226539 2.059 2.006 2.365 -0.2135 0.6806 0.2466 +23716TIP3 H126540 2.074 1.969 2.452 -0.0852 -1.1260 -0.5001 +23716TIP3 H226541 1.964 2.014 2.358 -0.2382 0.5638 0.4428 +23717TIP3 OH226542 0.989 8.279 2.894 -0.0126 -0.1457 0.1309 +23717TIP3 H126543 0.992 8.371 2.868 0.2906 0.0687 0.9103 +23717TIP3 H226544 0.956 8.280 2.984 1.2603 -0.7003 0.6196 +23718TIP3 OH226545 2.207 1.357 0.111 0.0797 0.3267 0.3912 +23718TIP3 H126546 2.192 1.449 0.130 0.5020 0.5008 -0.1005 +23718TIP3 H226547 2.226 1.318 0.196 -0.8518 0.5333 0.7138 +23719TIP3 OH226548 8.796 10.820 21.889 0.0316 -0.4083 0.7488 +23719TIP3 H126549 8.760 10.857 21.970 -0.1033 -0.6632 0.8077 +23719TIP3 H226550 8.891 10.828 21.900 -0.0049 1.1097 0.1916 +23720TIP3 OH226551 3.804 10.035 2.578 0.7161 0.4967 0.0374 +23720TIP3 H126552 3.803 10.111 2.636 0.7684 0.1096 0.5466 +23720TIP3 H226553 3.887 9.991 2.597 1.8206 1.5678 -1.9059 +23721TIP3 OH226554 0.853 3.277 3.362 -0.3681 -0.5654 -0.0645 +23721TIP3 H126555 0.874 3.243 3.449 0.9453 2.5289 0.9426 +23721TIP3 H226556 0.939 3.293 3.321 -0.9634 -1.1881 -1.6653 +23722TIP3 OH226557 8.999 7.159 4.462 -0.4646 0.5368 -0.0561 +23722TIP3 H126558 9.020 7.251 4.472 -0.6301 0.7873 -1.6572 +23722TIP3 H226559 8.988 7.126 4.551 2.2053 1.4254 0.6932 +23723TIP3 OH226560 7.319 9.509 20.041 -0.5441 -0.5418 0.2563 +23723TIP3 H126561 7.406 9.468 20.048 -0.7195 -0.8650 0.5436 +23723TIP3 H226562 7.314 9.538 19.950 -0.5019 -1.3388 0.0001 +23724TIP3 OH226563 0.831 2.225 1.549 0.3749 0.1527 0.1743 +23724TIP3 H126564 0.848 2.296 1.488 1.2989 -0.5768 -0.4530 +23724TIP3 H226565 0.859 2.259 1.634 2.2248 0.0577 -0.3528 +23725TIP3 OH226566 0.079 10.670 22.631 -0.3241 -0.9574 -0.2706 +23725TIP3 H126567 0.081 10.711 22.717 0.2332 -1.1381 -0.1929 +23725TIP3 H226568 -0.008 10.632 22.624 -0.3944 -0.8755 0.1834 +23726TIP3 OH226569 8.161 9.561 22.550 0.1989 -0.5888 -0.1539 +23726TIP3 H126570 8.092 9.531 22.491 0.2147 -1.3933 0.2188 +23726TIP3 H226571 8.116 9.612 22.617 -0.6086 -3.7434 1.9720 +23727TIP3 OH226572 4.689 7.434 0.961 0.8583 0.0720 0.5797 +23727TIP3 H126573 4.741 7.504 1.001 0.2787 0.4703 0.6424 +23727TIP3 H226574 4.616 7.420 1.021 0.4594 0.0702 0.1030 +23728TIP3 OH226575 9.225 3.405 0.104 0.5191 0.6238 0.1133 +23728TIP3 H126576 9.230 3.404 0.200 1.9945 1.2234 0.0682 +23728TIP3 H226577 9.316 3.403 0.075 0.0988 0.6144 -1.2906 +23729TIP3 OH226578 7.586 4.048 21.063 0.0080 0.6223 0.3735 +23729TIP3 H126579 7.561 4.105 21.136 -0.0487 -0.5384 1.2864 +23729TIP3 H226580 7.608 3.964 21.104 1.7797 0.4748 -0.7553 +23730TIP3 OH226581 2.092 2.354 0.429 -0.0218 0.7303 -0.0193 +23730TIP3 H126582 2.010 2.337 0.383 0.0240 -0.3854 0.2848 +23730TIP3 H226583 2.160 2.324 0.369 0.1914 1.9155 -0.3880 +23731TIP3 OH226584 0.894 4.214 0.299 -0.3507 0.0950 -0.1026 +23731TIP3 H126585 0.829 4.221 0.229 0.2142 -0.5258 -0.7059 +23731TIP3 H226586 0.975 4.188 0.255 0.2194 0.4642 0.6860 +23732TIP3 OH226587 0.306 6.773 21.811 -0.5232 -0.0794 0.3743 +23732TIP3 H126588 0.328 6.751 21.721 2.1576 0.4708 0.7977 +23732TIP3 H226589 0.374 6.835 21.838 -1.2841 -0.1528 2.7464 +23733TIP3 OH226590 8.250 3.390 22.015 -0.3093 0.0023 -0.1611 +23733TIP3 H126591 8.229 3.483 22.006 -1.0255 -0.2652 -1.4922 +23733TIP3 H226592 8.252 3.376 22.110 -2.8892 0.8144 0.1040 +23734TIP3 OH226593 2.425 10.048 3.887 -0.0947 0.0345 0.0265 +23734TIP3 H126594 2.497 10.093 3.932 2.1097 -0.1764 -2.9242 +23734TIP3 H226595 2.361 10.116 3.870 0.5476 0.8070 0.5905 +23735TIP3 OH226596 11.263 0.873 21.451 -0.4260 0.1294 -0.0963 +23735TIP3 H126597 11.292 0.918 21.531 1.2266 -2.6902 1.0376 +23735TIP3 H226598 11.216 0.940 21.402 1.3926 2.9210 1.6550 +23736TIP3 OH226599 4.094 6.573 14.164 -0.0671 -0.0750 -0.3255 +23736TIP3 H126600 4.161 6.553 14.229 -1.3569 -1.5486 0.6161 +23736TIP3 H226601 4.080 6.667 14.172 1.3701 0.1409 -0.0664 +23737TIP3 OH226602 6.317 2.498 20.849 -0.3160 -0.7397 -0.5411 +23737TIP3 H126603 6.360 2.459 20.773 1.1700 0.2909 -0.2891 +23737TIP3 H226604 6.227 2.465 20.847 0.4592 -2.9716 -1.1300 +23738TIP3 OH226605 3.052 3.072 20.988 0.0116 0.3784 0.3763 +23738TIP3 H126606 3.079 3.075 20.896 0.2512 -4.0409 0.0940 +23738TIP3 H226607 2.956 3.066 20.984 0.1169 -1.5895 0.2469 +23739TIP3 OH226608 5.840 5.126 3.194 0.1899 -0.7559 -0.3195 +23739TIP3 H126609 5.840 5.040 3.153 -0.4448 0.2187 -2.5384 +23739TIP3 H226610 5.753 5.162 3.174 0.4440 0.4137 0.5442 +23740TIP3 OH226611 4.487 4.037 4.358 0.1647 0.0239 -0.6521 +23740TIP3 H126612 4.534 4.115 4.388 -1.1527 -0.3874 2.9814 +23740TIP3 H226613 4.550 3.991 4.302 2.4954 1.5999 0.5102 +23741TIP3 OH226614 5.498 6.234 14.119 -0.1934 -0.2519 0.0700 +23741TIP3 H126615 5.440 6.307 14.141 0.9974 0.6217 0.4263 +23741TIP3 H226616 5.548 6.266 14.043 3.2170 1.0237 2.6087 +23742TIP3 OH226617 1.674 3.858 1.780 0.0071 0.4076 0.2967 +23742TIP3 H126618 1.732 3.845 1.705 0.0515 0.5525 0.3061 +23742TIP3 H226619 1.610 3.923 1.751 -0.6627 -0.3670 -0.0012 +23743TIP3 OH226620 5.548 6.113 13.818 -0.1488 0.3178 -0.4726 +23743TIP3 H126621 5.479 6.047 13.825 -1.1000 1.3852 0.7029 +23743TIP3 H226622 5.514 6.188 13.866 1.7676 0.9436 -0.0030 +23744TIP3 OH226623 3.780 0.174 22.196 0.4688 0.3213 0.5485 +23744TIP3 H126624 3.736 0.090 22.182 1.1860 0.0244 -0.0277 +23744TIP3 H226625 3.873 0.152 22.192 0.7021 1.3766 -1.2747 +23745TIP3 OH226626 1.333 11.704 22.493 -0.0447 -0.1177 0.3063 +23745TIP3 H126627 1.321 11.748 22.577 -0.0526 -0.1773 0.3368 +23745TIP3 H226628 1.269 11.632 22.494 -1.1777 0.8372 -0.4124 +23746TIP3 OH226629 1.561 8.313 21.334 -0.2313 0.2284 0.0920 +23746TIP3 H126630 1.624 8.259 21.286 -0.3762 -0.0478 0.2077 +23746TIP3 H226631 1.505 8.250 21.379 -0.5317 0.4721 0.0658 +23747TIP3 OH226632 1.583 1.422 9.400 0.6540 -0.3648 0.2979 +23747TIP3 H126633 1.548 1.333 9.398 0.8366 -0.4279 -0.8624 +23747TIP3 H226634 1.597 1.440 9.493 -1.8667 -0.5779 0.8099 +23748TIP3 OH226635 1.348 3.165 20.675 0.3388 -0.1177 -0.4205 +23748TIP3 H126636 1.406 3.241 20.674 0.2281 -0.0383 -0.7929 +23748TIP3 H226637 1.266 3.197 20.712 0.7464 -0.3936 0.7916 +23749TIP3 OH226638 10.417 6.468 23.232 -0.0864 -0.2549 -0.5647 +23749TIP3 H126639 10.474 6.426 23.296 1.3057 -2.6076 -3.1316 +23749TIP3 H226640 10.345 6.406 23.220 1.5468 -1.7617 -3.7738 +23750TIP3 OH226641 2.216 10.802 22.989 -0.0592 -0.0824 0.1588 +23750TIP3 H126642 2.151 10.813 23.059 0.5510 -0.9946 0.8823 +23750TIP3 H226643 2.185 10.726 22.939 0.1053 -0.1246 0.1189 +23751TIP3 OH226644 9.418 2.737 23.018 0.2845 -0.8790 0.1737 +23751TIP3 H126645 9.413 2.831 23.038 0.5894 -0.3823 -1.8110 +23751TIP3 H226646 9.327 2.707 23.023 0.0814 -0.2935 0.0919 +23752TIP3 OH226647 0.867 8.513 19.645 -0.2205 -0.1516 -0.0530 +23752TIP3 H126648 0.879 8.464 19.563 -1.1118 1.2471 -1.0718 +23752TIP3 H226649 0.953 8.551 19.662 0.9236 -3.1369 1.5761 +23753TIP3 OH226650 8.888 7.579 0.790 0.4176 0.3875 0.4731 +23753TIP3 H126651 8.826 7.538 0.729 -0.2186 1.7950 0.1195 +23753TIP3 H226652 8.958 7.612 0.733 0.2943 0.8684 0.5918 +23754TIP3 OH226653 4.033 1.658 21.398 0.4700 0.3234 -0.1700 +23754TIP3 H126654 4.016 1.729 21.336 0.7644 -1.0550 -1.9291 +23754TIP3 H226655 4.127 1.640 21.387 0.3177 -0.5794 -0.0394 +23755TIP3 OH226656 6.119 8.261 21.692 0.2067 -0.4037 0.0709 +23755TIP3 H126657 6.025 8.277 21.684 -0.1551 -1.7695 1.0714 +23755TIP3 H226658 6.132 8.176 21.650 0.7410 -0.8432 1.0932 +23756TIP3 OH226659 4.571 6.842 0.023 0.0070 -0.2218 0.0062 +23756TIP3 H126660 4.527 6.922 0.053 -0.2304 -0.0005 -0.8822 +23756TIP3 H226661 4.501 6.792 -0.020 0.0959 -1.0449 0.8069 +23757TIP3 OH226662 9.202 1.710 19.733 0.2195 0.5374 0.0169 +23757TIP3 H126663 9.233 1.711 19.824 -0.7077 -0.2538 0.3664 +23757TIP3 H226664 9.134 1.778 19.730 -0.2515 0.0825 0.1229 +23758TIP3 OH226665 5.374 1.103 21.715 0.0249 0.0660 0.1866 +23758TIP3 H126666 5.285 1.114 21.748 0.2402 1.7092 0.3240 +23758TIP3 H226667 5.377 1.014 21.681 -1.9843 0.3158 -0.7559 +23759TIP3 OH226668 6.898 4.466 20.508 0.8514 0.2460 -0.3625 +23759TIP3 H126669 6.963 4.396 20.497 0.1963 -0.3702 -0.3178 +23759TIP3 H226670 6.866 4.483 20.419 -0.8563 -1.3084 -0.0761 +23760TIP3 OH226671 6.391 8.018 0.437 -0.3395 0.3220 -0.6532 +23760TIP3 H126672 6.327 8.057 0.378 -0.9090 -0.4677 -0.5669 +23760TIP3 H226673 6.346 8.009 0.521 -0.3242 -0.7822 -0.7463 +23761TIP3 OH226674 6.025 10.424 20.780 0.4666 -0.2037 -0.6943 +23761TIP3 H126675 6.112 10.434 20.741 1.7913 -1.4777 1.6951 +23761TIP3 H226676 6.004 10.510 20.816 2.0963 -0.5196 1.1845 +23762TIP3 OH226677 11.085 9.508 22.006 -0.2119 -0.1980 -0.2829 +23762TIP3 H126678 11.167 9.461 22.022 -0.3629 0.3251 2.4258 +23762TIP3 H226679 11.017 9.448 22.038 -0.7729 0.0872 -0.9179 +23763TIP3 OH226680 6.344 2.918 3.289 0.5151 0.1773 -0.0673 +23763TIP3 H126681 6.307 2.841 3.246 -1.5624 0.5272 0.9521 +23763TIP3 H226682 6.302 2.992 3.246 -0.1850 0.5863 1.2397 +23764TIP3 OH226683 2.798 0.608 0.082 -0.0836 -0.1018 0.3215 +23764TIP3 H126684 2.795 0.574 -0.008 0.2286 0.4852 0.0880 +23764TIP3 H226685 2.887 0.590 0.112 0.2539 0.9767 0.0067 +23765TIP3 OH226686 7.440 0.763 1.099 -0.2206 0.2532 0.5007 +23765TIP3 H126687 7.520 0.730 1.140 0.0865 1.4845 0.9091 +23765TIP3 H226688 7.398 0.816 1.167 -1.3256 -0.2685 0.2500 +23766TIP3 OH226689 3.991 10.509 21.309 -0.1711 0.7144 0.3819 +23766TIP3 H126690 4.058 10.562 21.267 -0.7320 -0.1148 -1.7373 +23766TIP3 H226691 4.026 10.420 21.308 -1.4237 0.1626 -1.3008 +23767TIP3 OH226692 5.810 5.477 2.199 -0.1003 -0.0466 0.4626 +23767TIP3 H126693 5.895 5.434 2.194 -0.9212 -1.7223 0.2999 +23767TIP3 H226694 5.769 5.459 2.114 -0.2069 1.7461 0.0756 +23768TIP3 OH226695 9.016 7.320 2.677 -0.1137 0.5332 0.6876 +23768TIP3 H126696 9.009 7.302 2.771 -1.2858 -2.2051 0.2004 +23768TIP3 H226697 9.093 7.270 2.649 -0.9471 -0.3785 -0.0775 +23769TIP3 OH226698 3.245 6.245 22.154 -1.1116 0.1527 0.4678 +23769TIP3 H126699 3.269 6.332 22.185 1.0256 -0.0621 -0.4232 +23769TIP3 H226700 3.262 6.187 22.228 0.0779 0.1638 0.2192 +23770TIP3 OH226701 0.330 6.965 22.195 0.2862 0.0945 -0.2459 +23770TIP3 H126702 0.283 7.001 22.271 -0.0595 1.3087 -1.0145 +23770TIP3 H226703 0.303 7.021 22.122 0.0263 -1.5176 -1.4285 +23771TIP3 OH226704 8.443 11.391 22.464 -0.4592 0.0617 -0.4630 +23771TIP3 H126705 8.372 11.454 22.474 0.4793 1.0435 0.3013 +23771TIP3 H226706 8.454 11.353 22.551 -1.4085 -1.6531 -1.0423 +23772TIP3 OH226707 1.697 11.652 3.297 -0.0437 0.0005 -0.4469 +23772TIP3 H126708 1.781 11.613 3.272 0.2384 0.2739 0.0577 +23772TIP3 H226709 1.656 11.586 3.354 1.7970 1.5906 3.0142 +23773TIP3 OH226710 6.120 7.052 4.131 0.0989 -0.1044 0.0429 +23773TIP3 H126711 6.077 7.135 4.110 -1.2939 -1.0025 -0.7129 +23773TIP3 H226712 6.190 7.077 4.192 0.3017 1.7386 -0.8840 +23774TIP3 OH226713 11.107 3.404 3.278 0.0797 -0.3127 0.0749 +23774TIP3 H126714 11.123 3.465 3.350 -1.1421 -1.4415 1.3563 +23774TIP3 H226715 11.142 3.321 3.309 -3.6997 -1.7477 1.0459 +23775TIP3 OH226716 5.839 10.951 22.110 -0.2950 0.6230 0.2625 +23775TIP3 H126717 5.911 10.890 22.120 0.7910 1.7838 -0.2279 +23775TIP3 H226718 5.772 10.920 22.170 0.7690 -0.2498 1.0242 +23776TIP3 OH226719 4.476 3.342 0.184 -0.0044 0.1839 0.2852 +23776TIP3 H126720 4.454 3.411 0.122 -1.0809 1.1024 1.6152 +23776TIP3 H226721 4.541 3.289 0.139 1.5672 2.5862 -0.4603 +23777TIP3 OH226722 4.591 10.144 0.343 0.4397 0.1994 0.2182 +23777TIP3 H126723 4.499 10.136 0.316 0.0851 0.6814 1.2012 +23777TIP3 H226724 4.612 10.061 0.384 0.0174 0.5475 1.1663 +23778TIP3 OH226725 9.066 9.020 23.181 -0.0406 -0.3858 0.5654 +23778TIP3 H126726 9.160 9.035 23.177 0.3596 -2.4345 1.1123 +23778TIP3 H226727 9.036 9.032 23.091 0.8307 -0.2859 0.2839 +23779TIP3 OH226728 11.691 3.031 19.295 -0.6121 -0.2215 -0.0940 +23779TIP3 H126729 11.600 3.015 19.273 -0.4741 -0.4641 -0.4979 +23779TIP3 H226730 11.734 2.945 19.287 -0.5613 -0.3338 1.1647 +23780TIP3 OH226731 4.676 3.424 10.107 -0.2282 -0.2812 -0.3079 +23780TIP3 H126732 4.603 3.431 10.168 -0.4754 1.2389 -0.7487 +23780TIP3 H226733 4.727 3.504 10.121 0.7089 -0.7713 -0.8245 +23781TIP3 OH226734 1.255 0.273 2.072 -0.6367 -0.4724 0.2900 +23781TIP3 H126735 1.289 0.248 1.985 -1.5589 -0.9157 0.0486 +23781TIP3 H226736 1.181 0.214 2.086 0.9474 -2.1000 2.4529 +23782TIP3 OH226737 3.658 0.098 21.373 -0.4189 0.2429 0.5976 +23782TIP3 H126738 3.720 0.074 21.442 -1.8418 -3.1500 0.8810 +23782TIP3 H226739 3.713 0.114 21.296 0.9481 0.1553 1.5215 +23783TIP3 OH226740 2.005 2.662 3.456 -0.1675 0.0850 -0.1875 +23783TIP3 H126741 2.077 2.662 3.519 0.2578 0.3481 -0.6661 +23783TIP3 H226742 2.048 2.658 3.370 -0.7043 0.6993 -0.4929 +23784TIP3 OH226743 9.273 8.964 21.236 0.0487 0.2322 -0.7467 +23784TIP3 H126744 9.244 9.056 21.241 -2.9731 -0.6701 0.4755 +23784TIP3 H226745 9.221 8.927 21.165 0.1966 -0.8612 -0.2964 +23785TIP3 OH226746 10.660 9.600 2.953 -0.4697 0.4769 -0.1942 +23785TIP3 H126747 10.615 9.630 3.032 1.0255 0.8548 0.5389 +23785TIP3 H226748 10.712 9.675 2.924 0.0269 -0.0785 -0.7847 +23786TIP3 OH226749 4.535 9.029 19.045 -0.5766 0.3730 -0.1021 +23786TIP3 H126750 4.476 9.069 19.109 0.9754 -0.8365 2.2745 +23786TIP3 H226751 4.505 8.939 19.038 -0.4874 0.3933 -0.7765 +23787TIP3 OH226752 3.700 3.368 0.568 0.3045 0.5877 -0.1703 +23787TIP3 H126753 3.622 3.353 0.515 0.6845 1.1871 -0.9220 +23787TIP3 H226754 3.713 3.463 0.565 0.3580 0.6257 0.9718 +23788TIP3 OH226755 8.969 5.286 2.332 -0.3611 -0.0752 -0.0865 +23788TIP3 H126756 8.965 5.222 2.261 0.0341 0.2991 -0.4498 +23788TIP3 H226757 8.889 5.337 2.323 -1.1342 -1.1015 0.7694 +23789TIP3 OH226758 0.635 5.057 13.322 -0.1354 0.1030 0.1229 +23789TIP3 H126759 0.601 5.137 13.362 -0.1421 -0.5370 1.4805 +23789TIP3 H226760 0.569 4.990 13.342 1.2528 -0.8816 1.7149 +23790TIP3 OH226761 7.523 10.569 3.014 0.3327 -0.7268 -0.1218 +23790TIP3 H126762 7.568 10.622 3.079 2.0826 -1.6719 -0.5003 +23790TIP3 H226763 7.496 10.490 3.061 1.2615 -1.2410 -0.4262 +23791TIP3 OH226764 11.661 11.280 2.050 0.6039 -0.1663 -0.5194 +23791TIP3 H126765 11.584 11.338 2.053 -0.6522 -1.7850 -0.1163 +23791TIP3 H226766 11.672 11.260 1.957 -0.0463 -0.6492 -0.5010 +23792TIP3 OH226767 8.232 8.316 0.846 0.0305 -0.0560 -0.1149 +23792TIP3 H126768 8.323 8.316 0.816 0.3896 -0.0820 0.9388 +23792TIP3 H226769 8.181 8.335 0.767 1.0661 2.0265 -0.3458 +23793TIP3 OH226770 9.976 9.429 15.050 -0.3572 0.2338 -0.1152 +23793TIP3 H126771 10.024 9.383 15.118 -2.9934 0.2734 1.9358 +23793TIP3 H226772 9.988 9.522 15.071 3.2707 0.6583 -3.0561 +23794TIP3 OH226773 8.754 6.091 21.104 -0.4071 0.3697 -0.3523 +23794TIP3 H126774 8.737 6.136 21.020 0.2575 0.8992 -0.2121 +23794TIP3 H226775 8.696 6.135 21.166 0.0092 0.8361 -0.2829 +23795TIP3 OH226776 7.586 2.357 14.449 -0.1691 -0.7728 0.3677 +23795TIP3 H126777 7.602 2.373 14.356 -0.3770 0.6864 0.5643 +23795TIP3 H226778 7.673 2.340 14.485 -0.0916 -1.3891 -0.0871 +23796TIP3 OH226779 8.709 8.212 21.584 -0.3613 0.3618 -0.3542 +23796TIP3 H126780 8.682 8.120 21.587 -0.2780 0.3603 0.8129 +23796TIP3 H226781 8.654 8.251 21.517 0.3236 -0.7612 -1.6270 +23797TIP3 OH226782 9.988 8.718 3.225 -0.3055 0.0653 -0.1705 +23797TIP3 H126783 10.050 8.697 3.156 -1.1197 0.7380 -1.1533 +23797TIP3 H226784 9.922 8.772 3.182 0.0108 1.9062 1.4915 +23798TIP3 OH226785 9.920 4.135 21.682 -0.2239 -0.0042 0.4464 +23798TIP3 H126786 9.896 4.228 21.688 0.3341 0.0599 2.4200 +23798TIP3 H226787 9.965 4.128 21.598 -0.4969 1.4585 0.1371 +23799TIP3 OH226788 3.084 8.145 0.587 -0.1856 0.0800 0.9205 +23799TIP3 H126789 3.148 8.212 0.563 0.5532 -1.1023 -0.6243 +23799TIP3 H226790 3.087 8.143 0.683 1.3354 0.7873 0.9273 +23800TIP3 OH226791 7.609 5.368 19.108 0.5639 0.4018 0.4681 +23800TIP3 H126792 7.654 5.304 19.053 1.5520 -0.0407 1.7441 +23800TIP3 H226793 7.627 5.340 19.198 -0.4847 1.4571 1.0467 +23801TIP3 OH226794 9.204 1.949 0.378 -0.0438 0.7806 0.9586 +23801TIP3 H126795 9.280 1.990 0.419 -0.7682 2.0225 1.1008 +23801TIP3 H226796 9.160 1.902 0.449 0.0645 0.8471 1.0694 +23802TIP3 OH226797 10.160 10.517 13.119 -0.1736 0.0217 -0.1747 +23802TIP3 H126798 10.107 10.443 13.088 0.1908 -0.0085 -0.7504 +23802TIP3 H226799 10.184 10.563 13.039 -0.1000 0.5613 0.1593 +23803TIP3 OH226800 9.761 10.107 2.199 -0.1361 0.2179 0.2863 +23803TIP3 H126801 9.788 10.018 2.222 0.0719 0.2844 0.2986 +23803TIP3 H226802 9.665 10.103 2.199 -0.1292 0.0362 0.4474 +23804TIP3 OH226803 3.682 10.382 21.846 0.2069 0.4496 -0.0665 +23804TIP3 H126804 3.615 10.314 21.846 0.4569 0.1990 -0.4319 +23804TIP3 H226805 3.635 10.462 21.824 0.0749 0.2245 -0.6264 +23805TIP3 OH226806 0.080 10.715 0.368 -0.2285 -0.2788 -0.2300 +23805TIP3 H126807 0.138 10.771 0.317 0.0299 -0.1833 0.1609 +23805TIP3 H226808 0.123 10.707 0.453 0.2566 -1.9105 -0.5987 +23806TIP3 OH226809 5.327 0.742 1.125 0.2119 -0.1637 -0.8290 +23806TIP3 H126810 5.413 0.710 1.151 0.8393 0.1024 -2.4424 +23806TIP3 H226811 5.310 0.816 1.184 1.1048 -0.1983 -0.5131 +23807TIP3 OH226812 3.397 6.813 22.430 -0.1270 0.1771 0.5711 +23807TIP3 H126813 3.422 6.881 22.368 -0.0592 -1.4897 -1.3200 +23807TIP3 H226814 3.312 6.782 22.398 0.4687 -1.5432 0.5505 +23808TIP3 OH226815 9.991 8.211 2.820 0.0591 0.0233 -0.3300 +23808TIP3 H126816 10.082 8.204 2.850 -0.1264 0.4499 0.3322 +23808TIP3 H226817 9.990 8.163 2.736 0.5020 -1.4614 0.4778 +23809TIP3 OH226818 10.541 6.220 11.727 -0.1927 0.1626 -0.1495 +23809TIP3 H126819 10.628 6.245 11.755 0.3439 -0.6462 -1.0169 +23809TIP3 H226820 10.512 6.291 11.670 -0.9967 1.4601 1.7918 +23810TIP3 OH226821 0.196 0.182 10.692 -0.7688 0.1382 -0.2991 +23810TIP3 H126822 0.215 0.153 10.781 -3.8305 1.3027 0.8667 +23810TIP3 H226823 0.179 0.101 10.644 -2.5902 -0.4307 1.1666 +23811TIP3 OH226824 5.189 8.075 0.394 0.0555 -0.1605 -0.2470 +23811TIP3 H126825 5.197 8.011 0.465 1.8735 0.7306 0.4095 +23811TIP3 H226826 5.185 8.160 0.439 -3.5801 0.2601 -1.0260 +23812TIP3 OH226827 1.142 2.026 4.547 -0.5334 -0.2793 0.0821 +23812TIP3 H126828 1.202 1.954 4.568 -1.6804 -1.5399 -0.7893 +23812TIP3 H226829 1.164 2.095 4.610 -0.2805 -1.8840 1.8458 +23813TIP3 OH226830 0.463 11.380 21.897 0.2199 0.3532 -0.0401 +23813TIP3 H126831 0.392 11.444 21.886 -1.1293 -0.7393 1.6948 +23813TIP3 H226832 0.530 11.408 21.835 -2.2740 0.6465 -2.8549 +23814TIP3 OH226833 11.252 0.474 20.621 0.0590 -0.1628 -0.4155 +23814TIP3 H126834 11.301 0.520 20.689 0.2491 -0.1000 -0.5958 +23814TIP3 H226835 11.195 0.541 20.583 0.5866 0.0124 -0.9147 +23815TIP3 OH226836 3.133 6.687 22.496 0.4493 0.1053 0.4606 +23815TIP3 H126837 3.110 6.774 22.529 -0.0161 -0.7437 2.5188 +23815TIP3 H226838 3.160 6.638 22.574 1.0933 -1.4869 -0.7037 +23816TIP3 OH226839 1.215 0.202 0.049 -0.2274 -0.2287 -0.9222 +23816TIP3 H126840 1.182 0.113 0.031 1.4824 -0.9769 -0.5513 +23816TIP3 H226841 1.275 0.220 -0.024 -0.7797 0.7650 -1.1493 +23817TIP3 OH226842 6.555 2.392 11.993 -0.2168 -0.4160 0.0708 +23817TIP3 H126843 6.648 2.372 11.989 0.1234 1.1035 -0.5207 +23817TIP3 H226844 6.533 2.419 11.903 -0.7773 0.9804 0.6008 +23818TIP3 OH226845 8.897 10.288 22.881 -0.8060 0.2824 -0.0064 +23818TIP3 H126846 8.931 10.371 22.914 -0.9372 0.2066 0.3218 +23818TIP3 H226847 8.974 10.240 22.851 -0.3100 -0.7977 2.7181 +23819TIP3 OH226848 6.239 0.044 13.777 0.4408 -0.0653 0.1882 +23819TIP3 H126849 6.148 0.053 13.805 0.9374 1.5836 1.4383 +23819TIP3 H226850 6.241 -0.037 13.727 -1.6204 -0.3571 0.5021 +23820TIP3 OH226851 1.532 9.965 0.403 -0.2134 0.2489 -0.2778 +23820TIP3 H126852 1.588 10.008 0.339 -0.3424 -0.8728 -1.1737 +23820TIP3 H226853 1.505 10.035 0.463 1.4053 0.9600 -0.3528 +23821TIP3 OH226854 0.905 4.880 19.558 0.4695 -0.3042 0.4631 +23821TIP3 H126855 0.948 4.937 19.494 -0.7936 0.4308 0.2449 +23821TIP3 H226856 0.821 4.858 19.517 -0.1637 -0.1852 1.6700 +23822TIP3 OH226857 2.690 11.071 22.451 0.4113 0.0456 0.5170 +23822TIP3 H126858 2.747 11.119 22.390 -0.1553 2.8615 2.0147 +23822TIP3 H226859 2.602 11.080 22.413 0.4858 -1.4041 -0.0721 +23823TIP3 OH226860 1.975 8.825 21.094 -0.1890 0.4282 -0.1604 +23823TIP3 H126861 1.911 8.766 21.056 -1.0408 1.0618 0.2699 +23823TIP3 H226862 2.056 8.808 21.045 -0.5261 -0.7884 -0.3083 +23824TIP3 OH226863 2.723 2.073 2.487 -0.2043 -0.3312 0.3333 +23824TIP3 H126864 2.716 2.123 2.569 0.9464 -0.5650 0.6016 +23824TIP3 H226865 2.751 1.986 2.515 3.7844 0.5129 -0.4370 +23825TIP3 OH226866 1.782 4.012 9.419 -0.3268 0.0215 -0.3450 +23825TIP3 H126867 1.862 4.015 9.471 -1.0740 1.1623 0.7952 +23825TIP3 H226868 1.731 4.087 9.449 -1.4589 -0.1851 -1.6541 +23826TIP3 OH226869 8.117 5.979 23.395 -0.3472 0.2235 0.3137 +23826TIP3 H126870 8.038 5.983 23.450 -0.5745 -0.0182 0.0078 +23826TIP3 H226871 8.086 5.943 23.312 0.1712 -0.2905 0.3387 +23827TIP3 OH226872 7.424 11.646 22.317 0.1764 0.1255 0.2100 +23827TIP3 H126873 7.515 11.626 22.337 0.2801 -0.8185 -1.0592 +23827TIP3 H226874 7.429 11.712 22.248 -0.0840 -0.1449 -0.0715 +23828TIP3 OH226875 7.193 11.507 21.709 0.1564 0.6200 -0.2510 +23828TIP3 H126876 7.214 11.510 21.615 0.2284 1.3385 -0.2169 +23828TIP3 H226877 7.266 11.553 21.751 -0.5539 1.5228 0.0255 +23829TIP3 OH226878 9.698 3.180 2.079 0.0899 -0.3699 -0.1433 +23829TIP3 H126879 9.675 3.087 2.087 0.2154 -0.2558 2.7730 +23829TIP3 H226880 9.784 3.187 2.120 -0.0025 1.0777 -0.1455 +23830TIP3 OH226881 0.912 5.783 1.222 -0.0990 -0.1530 -0.1978 +23830TIP3 H126882 0.983 5.847 1.230 -0.2350 0.2223 -1.7522 +23830TIP3 H226883 0.842 5.830 1.177 -1.3313 -0.5495 1.2230 +23831TIP3 OH226884 3.319 10.628 2.215 0.5700 0.0680 -0.4223 +23831TIP3 H126885 3.368 10.618 2.133 -1.7257 0.8023 -1.9858 +23831TIP3 H226886 3.366 10.572 2.277 3.5214 0.9433 -1.6565 +23832TIP3 OH226887 0.014 10.180 3.072 0.0011 0.2061 -0.6661 +23832TIP3 H126888 0.037 10.160 2.981 -0.0532 -1.8881 -0.2659 +23832TIP3 H226889 0.089 10.228 3.106 0.3671 0.3028 -1.5835 +23833TIP3 OH226890 11.429 10.883 13.960 -0.6284 -0.1194 -0.5011 +23833TIP3 H126891 11.363 10.911 13.897 -0.9878 -1.2394 -0.6381 +23833TIP3 H226892 11.419 10.944 14.034 -2.0083 -0.4445 -0.3983 +23834TIP3 OH226893 1.125 9.380 20.581 -0.1800 -0.0041 -0.3103 +23834TIP3 H126894 1.207 9.339 20.609 -0.5385 -1.1201 -0.8517 +23834TIP3 H226895 1.135 9.394 20.487 -0.9231 -0.9788 -0.5649 +23835TIP3 OH226896 3.120 1.516 0.557 0.1266 -0.1747 0.5533 +23835TIP3 H126897 3.077 1.471 0.630 0.1517 0.1611 0.7750 +23835TIP3 H226898 3.171 1.586 0.598 -0.3108 0.3776 0.1709 +23836TIP3 OH226899 2.333 5.677 20.203 0.6597 0.1317 -0.2278 +23836TIP3 H126900 2.255 5.691 20.149 0.0151 -2.0328 0.0523 +23836TIP3 H226901 2.383 5.611 20.155 2.3118 1.4142 -0.3516 +23837TIP3 OH226902 0.284 6.927 8.767 -0.3385 -0.6805 -0.7670 +23837TIP3 H126903 0.298 6.962 8.679 0.3549 0.4894 -0.2229 +23837TIP3 H226904 0.361 6.873 8.783 -0.0075 -0.1494 -0.5405 +23838TIP3 OH226905 6.226 7.428 21.548 0.2505 -0.0410 -0.1333 +23838TIP3 H126906 6.179 7.345 21.537 0.8427 -0.5694 1.0709 +23838TIP3 H226907 6.239 7.435 21.643 -3.1039 3.3214 0.2998 +23839TIP3 OH226908 2.087 10.747 22.329 -0.0903 0.2179 -0.3601 +23839TIP3 H126909 2.125 10.831 22.354 -1.0158 0.8715 -1.0649 +23839TIP3 H226910 2.076 10.754 22.234 0.6027 -1.0366 -0.5542 +23840TIP3 OH226911 9.076 7.678 23.103 -0.1838 0.1792 0.3339 +23840TIP3 H126912 9.165 7.694 23.072 0.2776 -0.4680 1.3043 +23840TIP3 H226913 9.021 7.701 23.028 0.7353 1.3397 -0.0196 +23841TIP3 OH226914 5.058 8.214 8.222 -0.3213 -0.1508 -0.6076 +23841TIP3 H126915 5.123 8.176 8.281 -0.4778 1.8705 0.9873 +23841TIP3 H226916 5.070 8.167 8.139 0.2300 -2.7526 0.8600 +23842TIP3 OH226917 7.121 2.182 3.213 -0.1286 -0.4151 0.5535 +23842TIP3 H126918 7.182 2.152 3.146 -1.8796 -3.9094 0.3351 +23842TIP3 H226919 7.063 2.243 3.167 -0.5819 -1.8448 -0.8342 +23843TIP3 OH226920 2.712 4.654 23.499 -0.1263 -0.2853 -0.7525 +23843TIP3 H126921 2.726 4.718 23.429 0.7567 0.2814 -0.0756 +23843TIP3 H226922 2.674 4.705 23.570 2.2688 -0.0735 0.4767 +23844TIP3 OH226923 6.863 0.990 21.043 -0.5294 0.3639 0.6160 +23844TIP3 H126924 6.769 0.993 21.058 -0.5949 -0.7755 0.5287 +23844TIP3 H226925 6.899 0.962 21.127 -0.0293 2.9565 1.3514 +23845TIP3 OH226926 5.817 1.583 20.820 -0.2590 -0.0154 -0.2687 +23845TIP3 H126927 5.725 1.562 20.803 0.2654 -1.0842 -1.9844 +23845TIP3 H226928 5.866 1.515 20.776 1.3913 0.3287 0.9332 +23846TIP3 OH226929 2.444 8.468 9.059 0.4640 0.2463 -0.2684 +23846TIP3 H126930 2.423 8.465 9.152 0.6130 0.7130 -0.2167 +23846TIP3 H226931 2.534 8.502 9.056 0.7807 -0.5833 -0.5402 +23847TIP3 OH226932 2.855 8.397 19.626 0.1685 -0.2111 -0.0708 +23847TIP3 H126933 2.856 8.333 19.555 0.6550 -0.2737 -0.0115 +23847TIP3 H226934 2.910 8.359 19.694 1.3048 0.7134 -0.4323 +23848TIP3 OH226935 2.459 1.119 21.857 0.1973 -0.1866 0.0911 +23848TIP3 H126936 2.475 1.051 21.923 0.2043 -1.9526 -1.6407 +23848TIP3 H226937 2.537 1.117 21.801 -0.7454 -0.3096 -1.2597 +23849TIP3 OH226938 7.082 6.905 19.586 -0.9936 -0.1835 0.0897 +23849TIP3 H126939 7.159 6.955 19.557 -2.1982 1.8712 0.2680 +23849TIP3 H226940 7.104 6.814 19.564 1.3464 0.3616 -0.1428 +23850TIP3 OH226941 2.834 1.067 20.395 -1.0864 0.0192 -0.0647 +23850TIP3 H126942 2.863 1.008 20.465 -1.1783 0.9288 0.7577 +23850TIP3 H226943 2.740 1.052 20.388 -1.5455 1.7279 1.7880 +23851TIP3 OH226944 8.991 10.110 15.185 0.5103 0.8108 -0.2862 +23851TIP3 H126945 8.911 10.125 15.134 -0.2982 -0.4478 0.5817 +23851TIP3 H226946 8.963 10.116 15.276 1.3768 0.1986 0.0297 +23852TIP3 OH226947 6.724 11.434 2.358 0.3088 -0.7235 -0.4858 +23852TIP3 H126948 6.636 11.448 2.393 0.3060 0.8954 -1.0913 +23852TIP3 H226949 6.782 11.465 2.428 0.4000 -1.0124 -0.4283 +23853TIP3 OH226950 7.131 8.937 10.320 -0.0603 0.1558 0.0273 +23853TIP3 H126951 7.106 8.936 10.412 -1.1366 0.1586 -0.2454 +23853TIP3 H226952 7.074 9.003 10.280 0.7679 0.5390 -0.5384 +23854TIP3 OH226953 7.541 0.540 0.620 -0.2750 0.2383 -0.2739 +23854TIP3 H126954 7.480 0.558 0.691 -0.4265 -0.5263 -0.2021 +23854TIP3 H226955 7.501 0.467 0.571 0.9292 -0.7907 0.2221 +23855TIP3 OH226956 8.176 1.319 21.939 -0.8521 -0.0939 -0.4048 +23855TIP3 H126957 8.198 1.252 21.875 -0.1149 -0.9716 0.7292 +23855TIP3 H226958 8.098 1.285 21.983 -0.5144 -0.1905 0.1281 +23856TIP3 OH226959 7.079 8.907 3.995 -0.1781 0.3963 0.3363 +23856TIP3 H126960 7.066 8.813 4.006 1.5794 -0.0785 -1.0238 +23856TIP3 H226961 7.144 8.930 4.061 0.4205 0.3461 -0.2262 +23857TIP3 OH226962 2.452 11.350 16.494 -0.3934 0.1983 -0.2668 +23857TIP3 H126963 2.396 11.272 16.496 -1.7007 1.1012 -0.2189 +23857TIP3 H226964 2.391 11.423 16.507 0.8082 1.2276 -0.2622 +23858TIP3 OH226965 10.551 11.708 11.155 -0.4388 -0.3172 0.1621 +23858TIP3 H126966 10.501 11.700 11.074 -0.6011 1.6449 0.0356 +23858TIP3 H226967 10.494 11.672 11.223 0.5459 -4.1248 -0.7651 +23859TIP3 OH226968 10.323 4.015 2.052 -0.1847 -0.0925 -0.1383 +23859TIP3 H126969 10.375 4.063 1.987 1.0870 -1.7247 -0.4084 +23859TIP3 H226970 10.284 3.943 2.003 -0.1671 -0.6724 0.6824 +23860TIP3 OH226971 9.707 2.241 2.438 -0.0950 0.5463 0.3350 +23860TIP3 H126972 9.724 2.311 2.502 0.8112 -0.9940 1.8714 +23860TIP3 H226973 9.774 2.254 2.371 -0.8060 1.9589 -0.1442 +23861TIP3 OH226974 7.525 7.995 10.720 0.6375 0.3672 -0.4097 +23861TIP3 H126975 7.513 8.016 10.627 0.1687 -1.0319 -0.6826 +23861TIP3 H226976 7.440 8.012 10.759 0.6410 0.2920 -0.3702 +23862TIP3 OH226977 8.548 3.198 20.816 0.3799 -0.0862 0.3246 +23862TIP3 H126978 8.638 3.169 20.798 0.8255 -0.3131 2.6756 +23862TIP3 H226979 8.516 3.137 20.881 -1.9168 -0.6513 -1.2261 +23863TIP3 OH226980 2.197 9.778 21.427 -0.0098 0.0243 0.2263 +23863TIP3 H126981 2.264 9.758 21.494 -0.5835 -3.2957 -0.0367 +23863TIP3 H226982 2.248 9.798 21.348 0.7608 -2.2629 0.0792 +23864TIP3 OH226983 5.114 10.947 1.233 0.5531 -0.5516 -0.2052 +23864TIP3 H126984 5.149 10.909 1.152 0.3361 -1.2125 0.0075 +23864TIP3 H226985 5.192 10.964 1.286 0.5760 -2.3117 0.3923 +23865TIP3 OH226986 10.925 10.314 2.365 0.7872 -0.1591 0.1774 +23865TIP3 H126987 10.906 10.405 2.342 0.6739 -0.7378 -2.2572 +23865TIP3 H226988 11.003 10.291 2.314 1.1939 -1.2575 1.2368 +23866TIP3 OH226989 0.044 1.942 14.336 -0.1435 -0.1892 -0.2083 +23866TIP3 H126990 -0.013 2.012 14.367 0.4270 -0.6089 1.9275 +23866TIP3 H226991 -0.014 1.866 14.329 -0.0915 -0.3617 0.9712 +23867TIP3 OH226992 7.128 1.542 22.448 -0.0512 -0.3667 -0.0082 +23867TIP3 H126993 7.108 1.448 22.450 0.6865 -0.5252 1.0696 +23867TIP3 H226994 7.055 1.583 22.494 0.3150 -0.5856 0.8061 +23868TIP3 OH226995 5.968 5.576 2.437 0.2599 0.3350 0.3118 +23868TIP3 H126996 5.884 5.567 2.392 0.2274 -2.5332 0.7385 +23868TIP3 H226997 6.031 5.592 2.366 -0.1401 -1.6063 -0.5748 +23869TIP3 OH226998 5.172 7.968 10.244 -0.0812 0.3042 -0.2611 +23869TIP3 H126999 5.177 8.026 10.169 2.2683 1.4564 0.6591 +23869TIP3 H227000 5.128 8.019 10.312 0.7802 0.5505 0.1321 +23870TIP3 OH227001 4.225 1.439 10.499 0.2137 -0.6300 -0.5845 +23870TIP3 H127002 4.289 1.438 10.570 1.0997 3.9891 -0.9767 +23870TIP3 H227003 4.272 1.474 10.424 -2.2103 1.3424 -1.3635 +23871TIP3 OH227004 6.703 10.601 21.226 -0.3554 0.1808 0.1090 +23871TIP3 H127005 6.694 10.542 21.151 -1.4216 1.2610 -0.6429 +23871TIP3 H227006 6.696 10.544 21.302 -1.2791 -0.6786 -0.5950 +23872TIP3 OH227007 2.435 3.339 4.663 0.3146 0.0372 0.1152 +23872TIP3 H127008 2.363 3.383 4.619 -0.9653 -0.2187 1.8201 +23872TIP3 H227009 2.410 3.246 4.663 -0.0149 0.0937 1.8115 +23873TIP3 OH227010 7.979 1.892 1.992 0.1049 0.0665 0.1686 +23873TIP3 H127011 8.030 1.928 2.064 -0.6461 1.0275 0.2222 +23873TIP3 H227012 7.904 1.950 1.982 -0.1760 -0.4448 -0.9334 +23874TIP3 OH227013 7.020 2.082 18.505 -0.2360 -0.0556 0.4036 +23874TIP3 H127014 7.111 2.113 18.507 0.4845 -1.9416 -0.7019 +23874TIP3 H227015 6.968 2.161 18.521 1.5590 1.2290 0.2599 +23875TIP3 OH227016 10.294 6.414 20.477 0.3399 -0.1816 -0.0633 +23875TIP3 H127017 10.198 6.419 20.475 0.0633 -3.5275 -1.7619 +23875TIP3 H227018 10.315 6.401 20.570 -0.7943 0.6591 0.3439 +23876TIP3 OH227019 2.786 10.824 11.868 -0.2617 -0.1868 -0.1809 +23876TIP3 H127020 2.880 10.812 11.872 -0.2714 -0.1034 0.3295 +23876TIP3 H227021 2.750 10.736 11.875 -0.1555 -0.7394 -4.2542 +23877TIP3 OH227022 9.973 9.619 20.962 -0.0223 -0.0242 -0.3193 +23877TIP3 H127023 9.945 9.635 20.872 0.3763 -1.3538 -0.7103 +23877TIP3 H227024 10.067 9.638 20.961 0.2033 -1.0764 -0.4802 +23878TIP3 OH227025 9.385 9.575 10.904 -0.8503 -0.2724 0.3755 +23878TIP3 H127026 9.428 9.490 10.899 1.9178 1.0718 -1.3790 +23878TIP3 H227027 9.430 9.628 10.838 -1.4850 2.9793 2.3298 +23879TIP3 OH227028 4.372 2.495 19.986 -0.0283 0.3392 -0.2110 +23879TIP3 H127029 4.351 2.418 20.040 1.3789 -0.7286 -1.1231 +23879TIP3 H227030 4.289 2.518 19.945 0.0200 -2.6976 -2.3892 +23880TIP3 OH227031 3.545 7.403 14.737 -0.0729 0.3035 -0.3850 +23880TIP3 H127032 3.575 7.416 14.647 -0.7737 -0.9779 -0.8249 +23880TIP3 H227033 3.471 7.344 14.729 -0.4404 0.5592 1.0067 +23881TIP3 OH227034 4.406 9.022 2.138 -0.4795 -0.0548 0.1242 +23881TIP3 H127035 4.435 9.056 2.223 1.3860 1.0978 -0.9094 +23881TIP3 H227036 4.455 8.941 2.127 1.3925 1.1577 -0.9797 +23882TIP3 OH227037 6.392 6.608 2.467 -0.1828 0.2011 0.1463 +23882TIP3 H127038 6.357 6.539 2.523 -0.1223 -0.5748 -0.7415 +23882TIP3 H227039 6.330 6.613 2.394 -0.7722 1.8434 0.7132 +23883TIP3 OH227040 6.824 2.378 0.674 0.3493 0.2133 -0.1468 +23883TIP3 H127041 6.848 2.312 0.740 -0.4916 0.8285 0.7904 +23883TIP3 H227042 6.798 2.327 0.598 -2.0610 -0.6556 1.1561 +23884TIP3 OH227043 4.642 8.251 12.193 0.2053 0.5570 0.2619 +23884TIP3 H127044 4.709 8.280 12.131 1.0518 -2.7208 -0.6044 +23884TIP3 H227045 4.559 8.280 12.154 0.9413 2.4285 0.0010 +23885TIP3 OH227046 1.189 11.481 0.259 -0.9356 0.1115 -0.0535 +23885TIP3 H127047 1.170 11.387 0.253 0.9056 -0.2983 -0.2676 +23885TIP3 H227048 1.225 11.492 0.347 0.6282 0.2179 -0.6713 +23886TIP3 OH227049 7.131 5.319 13.968 -0.4187 -1.0156 0.2294 +23886TIP3 H127050 7.195 5.372 13.922 0.9314 -2.3962 0.4581 +23886TIP3 H227051 7.112 5.369 14.048 0.4025 -0.6181 0.1817 +23887TIP3 OH227052 2.567 6.810 21.233 -0.2692 -0.7535 -0.2627 +23887TIP3 H127053 2.556 6.900 21.203 1.2522 -0.5422 -0.2601 +23887TIP3 H227054 2.533 6.809 21.322 -1.7549 -0.5887 -0.7962 +23888TIP3 OH227055 0.067 8.645 11.922 -0.2615 0.6769 -0.2568 +23888TIP3 H127056 -0.009 8.692 11.889 -0.3217 0.2412 -0.7486 +23888TIP3 H227057 0.031 8.583 11.986 -0.1234 1.6616 0.8169 +23889TIP3 OH227058 6.067 0.728 19.957 0.0316 -0.0073 -0.5597 +23889TIP3 H127059 6.155 0.718 19.921 0.0408 -0.6900 -0.3674 +23889TIP3 H227060 6.039 0.815 19.928 0.3724 -0.1947 -1.4800 +23890TIP3 OH227061 8.909 2.752 1.623 0.3217 0.2350 0.3435 +23890TIP3 H127062 8.943 2.842 1.623 2.9191 -0.6588 0.1948 +23890TIP3 H227063 8.881 2.737 1.533 -0.1366 0.8800 0.3676 +23891TIP3 OH227064 11.642 11.164 3.380 0.2420 0.5904 -0.0597 +23891TIP3 H127065 11.691 11.091 3.343 -1.1136 -2.1017 2.9671 +23891TIP3 H227066 11.688 11.186 3.461 -1.0184 1.0433 0.5724 +23892TIP3 OH227067 1.320 11.037 3.846 -0.1806 0.6533 -0.1293 +23892TIP3 H127068 1.283 10.950 3.833 0.6673 0.3307 -0.4352 +23892TIP3 H227069 1.245 11.096 3.841 -0.5194 0.1377 -2.1308 +23893TIP3 OH227070 5.622 6.647 21.959 -0.2128 0.0358 0.0482 +23893TIP3 H127071 5.600 6.738 21.979 -0.3253 -0.2806 1.4745 +23893TIP3 H227072 5.662 6.613 22.039 -0.1330 -1.1654 -0.4682 +23894TIP3 OH227073 6.831 0.098 0.227 -0.9234 -0.0315 -0.2350 +23894TIP3 H127074 6.781 0.018 0.212 -1.1768 0.2468 -0.8911 +23894TIP3 H227075 6.826 0.146 0.145 0.7320 -0.1602 -0.4600 +23895TIP3 OH227076 0.059 8.729 1.622 0.1674 -0.0277 -0.6312 +23895TIP3 H127077 0.116 8.806 1.620 -2.9247 2.4755 0.4298 +23895TIP3 H227078 0.089 8.679 1.698 1.3635 0.8265 -0.5127 +23896TIP3 OH227079 5.128 4.558 23.313 -0.1575 0.1820 0.4348 +23896TIP3 H127080 5.177 4.523 23.387 0.0757 -2.8870 -1.0211 +23896TIP3 H227081 5.036 4.541 23.336 -0.0865 -0.7570 0.0736 +23897TIP3 OH227082 4.646 7.202 21.772 0.5287 -0.4684 -0.3252 +23897TIP3 H127083 4.619 7.198 21.681 -0.9660 0.0948 0.0549 +23897TIP3 H227084 4.643 7.112 21.803 1.4770 -0.7189 -0.9336 +23898TIP3 OH227085 2.394 1.029 2.503 0.3341 0.1801 -0.3194 +23898TIP3 H127086 2.410 1.003 2.594 -2.0729 0.0567 0.1412 +23898TIP3 H227087 2.374 0.947 2.457 -0.6593 0.4527 -0.4093 +23899TIP3 OH227088 8.869 7.794 20.347 0.3238 0.0269 -0.4023 +23899TIP3 H127089 8.911 7.729 20.404 -0.5455 0.7554 1.1383 +23899TIP3 H227090 8.788 7.751 20.318 0.4105 -0.0748 -0.4935 +23900TIP3 OH227091 4.394 3.445 19.612 0.2890 -0.1609 0.6635 +23900TIP3 H127092 4.443 3.388 19.552 -1.2765 -0.3496 -0.5084 +23900TIP3 H227093 4.381 3.526 19.563 -3.4937 -1.2880 -0.5936 +23901TIP3 OH227094 2.270 5.769 22.001 0.0618 -0.1474 0.0998 +23901TIP3 H127095 2.208 5.840 22.017 -1.0010 -1.1500 0.6793 +23901TIP3 H227096 2.287 5.733 22.088 1.0863 -0.2112 -0.1147 +23902TIP3 OH227097 3.406 10.614 15.803 -0.6134 0.3005 0.4520 +23902TIP3 H127098 3.423 10.537 15.749 -1.1500 0.2072 0.4154 +23902TIP3 H227099 3.392 10.579 15.891 -2.0396 0.2412 0.2156 +23903TIP3 OH227100 0.985 1.762 10.675 0.1936 0.2054 -0.2608 +23903TIP3 H127101 0.952 1.821 10.742 1.1458 -0.1853 0.5657 +23903TIP3 H227102 1.062 1.807 10.639 -0.1323 0.2745 -0.9048 +23904TIP3 OH227103 3.530 10.524 21.529 -0.1193 -0.2293 0.2643 +23904TIP3 H127104 3.479 10.480 21.598 0.0825 0.2077 0.7002 +23904TIP3 H227105 3.563 10.452 21.475 0.0824 -0.6173 0.8804 +23905TIP3 OH227106 2.196 9.865 21.830 -0.2477 0.0991 1.1113 +23905TIP3 H127107 2.141 9.934 21.867 0.7327 0.9091 1.1035 +23905TIP3 H227108 2.280 9.876 21.874 0.6308 0.4165 -0.5805 +23906TIP3 OH227109 4.005 2.316 1.027 -0.8861 -0.1095 0.1679 +23906TIP3 H127110 3.929 2.336 1.080 -3.0132 1.4109 -3.1368 +23906TIP3 H227111 3.988 2.228 0.991 -0.4363 -0.2921 0.3839 +23907TIP3 OH227112 10.631 10.243 20.445 -0.0524 0.2336 0.0017 +23907TIP3 H127113 10.547 10.269 20.407 -0.4672 0.1168 0.8130 +23907TIP3 H227114 10.609 10.213 20.533 0.5909 -1.6797 -0.4609 +23908TIP3 OH227115 0.095 8.354 22.674 0.3764 -0.1032 0.5779 +23908TIP3 H127116 0.082 8.446 22.696 -1.0542 -0.8168 3.1675 +23908TIP3 H227117 0.042 8.306 22.738 1.6477 -2.7648 -0.2015 +23909TIP3 OH227118 2.771 2.569 3.443 0.1424 -0.2645 0.6195 +23909TIP3 H127119 2.770 2.481 3.479 0.7091 -0.1435 0.9449 +23909TIP3 H227120 2.786 2.626 3.518 0.4701 0.0520 0.3206 +23910TIP3 OH227121 2.988 9.959 0.462 0.6118 -0.5300 -0.1474 +23910TIP3 H127122 2.911 10.012 0.485 1.4150 -0.2342 2.1689 +23910TIP3 H227123 2.995 9.896 0.533 2.6095 -0.4241 -0.2079 +23911TIP3 OH227124 1.543 10.978 3.009 0.0002 -1.2276 0.2485 +23911TIP3 H127125 1.488 11.010 2.938 0.1200 -1.5212 0.0249 +23911TIP3 H227126 1.525 11.038 3.082 1.6717 0.5960 -0.7394 +23912TIP3 OH227127 0.781 4.772 2.504 -0.2328 0.2442 0.2584 +23912TIP3 H127128 0.719 4.803 2.438 -0.5488 -0.5066 0.1878 +23912TIP3 H227129 0.863 4.816 2.484 -0.0584 -0.6880 -1.2328 +23913TIP3 OH227130 8.854 7.686 11.657 0.2283 -0.0677 -0.1231 +23913TIP3 H127131 8.770 7.639 11.653 0.6046 -0.6835 -1.1677 +23913TIP3 H227132 8.892 7.675 11.570 1.9245 -0.7816 0.6502 +23914TIP3 OH227133 7.823 10.360 8.643 -0.0228 -0.1130 0.1804 +23914TIP3 H127134 7.825 10.381 8.736 0.3161 0.8550 -0.0387 +23914TIP3 H227135 7.839 10.443 8.599 0.8312 -0.7370 -0.7217 +23915TIP3 OH227136 6.203 7.970 20.735 0.0240 -0.1795 -0.2740 +23915TIP3 H127137 6.220 8.002 20.824 0.5634 2.5804 -1.2814 +23915TIP3 H227138 6.187 8.049 20.684 0.8236 -1.6091 -2.8917 +23916TIP3 OH227139 3.282 4.634 2.871 -0.2757 -0.1878 0.9103 +23916TIP3 H127140 3.198 4.667 2.904 0.5731 1.7457 1.2946 +23916TIP3 H227141 3.281 4.540 2.892 -1.6359 0.1209 2.4520 +23917TIP3 OH227142 9.567 11.290 0.479 0.1150 0.2496 -0.2923 +23917TIP3 H127143 9.476 11.296 0.506 -0.0560 -1.3170 -0.4169 +23917TIP3 H227144 9.615 11.267 0.558 0.8111 3.2885 0.3069 +23918TIP3 OH227145 6.155 3.732 19.901 -1.0104 0.7602 0.1930 +23918TIP3 H127146 6.131 3.688 19.820 0.6167 -1.8761 0.9930 +23918TIP3 H227147 6.110 3.683 19.969 0.0133 0.9724 1.0577 +23919TIP3 OH227148 3.919 2.544 9.975 -0.1118 -0.4476 -0.1208 +23919TIP3 H127149 3.838 2.563 10.023 -0.6247 -1.4721 -0.5588 +23919TIP3 H227150 3.907 2.456 9.940 0.3804 0.1127 -1.8385 +23920TIP3 OH227151 8.451 5.004 1.908 -0.1860 0.3751 0.0734 +23920TIP3 H127152 8.368 4.963 1.933 0.2477 0.4779 1.7399 +23920TIP3 H227153 8.450 5.089 1.951 0.5865 0.5644 -0.2727 +23921TIP3 OH227154 4.965 2.657 3.274 -0.2185 0.6449 0.7604 +23921TIP3 H127155 4.928 2.585 3.324 -0.0948 1.6733 2.4087 +23921TIP3 H227156 4.891 2.693 3.225 -0.9053 1.1141 2.0959 +23922TIP3 OH227157 6.372 4.501 3.247 -0.4643 -0.0712 0.2735 +23922TIP3 H127158 6.368 4.595 3.231 0.2741 -0.0484 0.2055 +23922TIP3 H227159 6.282 4.471 3.235 -0.7004 0.6200 0.2696 +23923TIP3 OH227160 4.013 4.868 23.528 -0.2643 0.4137 0.1904 +23923TIP3 H127161 3.992 4.893 23.618 1.4477 -0.0623 0.7662 +23923TIP3 H227162 4.093 4.816 23.536 -0.6015 -0.4411 -1.5267 +23924TIP3 OH227163 4.067 3.770 23.436 0.0895 -0.0687 -0.2773 +23924TIP3 H127164 4.013 3.845 23.411 1.8718 1.7827 1.0890 +23924TIP3 H227165 4.067 3.714 23.359 -2.2864 0.6879 -0.9306 +23925TIP3 OH227166 9.586 1.991 1.194 -0.5096 0.1282 -0.7248 +23925TIP3 H127167 9.651 2.057 1.220 0.7734 -1.3671 0.0103 +23925TIP3 H227168 9.502 2.031 1.218 0.2896 1.0738 0.7177 +23926TIP3 OH227169 3.911 8.797 21.840 -0.5930 0.1524 -0.7592 +23926TIP3 H127170 3.829 8.802 21.888 0.3870 0.0146 1.0233 +23926TIP3 H227171 3.972 8.755 21.901 1.2642 1.8655 -1.3112 +23927TIP3 OH227172 1.990 2.168 19.423 0.3568 -0.1614 -0.2930 +23927TIP3 H127173 1.950 2.255 19.435 0.8389 -0.0393 0.4913 +23927TIP3 H227174 2.022 2.144 19.510 -2.7329 -2.6339 0.3510 +23928TIP3 OH227175 9.202 10.058 3.484 -0.1275 -0.0017 -0.1211 +23928TIP3 H127176 9.149 10.005 3.543 -2.0910 0.8422 -1.0173 +23928TIP3 H227177 9.236 9.995 3.420 0.3243 -0.6187 0.7027 +23929TIP3 OH227178 10.150 3.018 9.815 0.1487 -0.1046 -0.2251 +23929TIP3 H127179 10.095 2.979 9.883 0.7412 -1.2527 -0.3800 +23929TIP3 H227180 10.204 3.082 9.862 -1.6806 1.4994 -0.1675 +23930TIP3 OH227181 3.507 0.472 1.940 0.0920 0.1233 0.1665 +23930TIP3 H127182 3.428 0.521 1.920 -0.1592 0.0049 0.8434 +23930TIP3 H227183 3.490 0.432 2.026 1.6145 1.6778 1.2591 +23931TIP3 OH227184 2.926 0.497 18.797 -0.1713 -0.0729 1.0165 +23931TIP3 H127185 2.940 0.403 18.783 1.2942 0.3449 -0.7617 +23931TIP3 H227186 2.945 0.511 18.890 -0.8152 -1.5822 1.4039 +23932TIP3 OH227187 10.459 11.542 3.339 -0.2890 -0.2192 0.3705 +23932TIP3 H127188 10.545 11.535 3.298 -0.3281 -0.5443 0.3357 +23932TIP3 H227189 10.477 11.557 3.431 -0.1915 2.0353 0.0428 +23933TIP3 OH227190 9.590 4.128 22.731 0.2519 0.1797 0.2684 +23933TIP3 H127191 9.665 4.072 22.750 0.3499 0.2394 0.0540 +23933TIP3 H227192 9.624 4.195 22.672 -0.1106 -0.1491 -0.3175 +23934TIP3 OH227193 5.105 10.687 0.454 0.6364 -0.2308 -0.4952 +23934TIP3 H127194 5.023 10.638 0.463 2.3297 -3.0480 1.1461 +23934TIP3 H227195 5.087 10.752 0.385 -2.8071 -0.9447 -0.4406 +23935TIP3 OH227196 1.328 8.271 21.126 -0.6211 0.1348 0.7852 +23935TIP3 H127197 1.362 8.339 21.067 -0.8604 -0.2195 0.2271 +23935TIP3 H227198 1.281 8.211 21.068 -0.7008 -0.3237 1.3206 +23936TIP3 OH227199 10.394 7.438 20.801 0.5480 0.0075 0.5233 +23936TIP3 H127200 10.375 7.450 20.707 -0.0353 -0.8381 0.5170 +23936TIP3 H227201 10.436 7.352 20.806 -0.1014 -0.2828 1.1180 +23937TIP3 OH227202 5.284 8.054 22.621 -0.3021 0.4161 -0.4769 +23937TIP3 H127203 5.201 8.017 22.652 -0.6967 1.7649 0.1586 +23937TIP3 H227204 5.349 8.018 22.682 -0.3738 -0.7753 -1.0739 +23938TIP3 OH227205 4.495 8.331 1.417 -0.3332 -0.0003 0.7233 +23938TIP3 H127206 4.439 8.330 1.340 -1.8445 0.7557 1.7681 +23938TIP3 H227207 4.575 8.374 1.387 -0.9109 0.3383 -0.4073 +23939TIP3 OH227208 7.483 8.865 0.759 -0.0527 -0.4794 0.2989 +23939TIP3 H127209 7.575 8.874 0.734 -0.5086 1.1794 -1.0101 +23939TIP3 H227210 7.445 8.807 0.693 -0.3474 0.4806 -0.4039 +23940TIP3 OH227211 8.908 10.561 22.924 0.4376 -0.2360 0.4342 +23940TIP3 H127212 8.821 10.595 22.902 0.1093 -1.2172 0.1434 +23940TIP3 H227213 8.936 10.614 22.998 0.3253 1.2202 -0.5226 +23941TIP3 OH227214 7.655 2.548 4.130 0.5049 0.6941 -0.0822 +23941TIP3 H127215 7.628 2.471 4.180 -0.5444 2.0478 1.5603 +23941TIP3 H227216 7.658 2.518 4.039 1.3023 -1.5645 0.6167 +23942TIP3 OH227217 0.880 2.263 3.683 0.0020 -0.2121 0.1200 +23942TIP3 H127218 0.905 2.302 3.767 -0.0935 -0.4615 0.2659 +23942TIP3 H227219 0.921 2.319 3.617 0.2468 -0.1334 0.3392 +23943TIP3 OH227220 1.267 2.833 2.918 0.9881 0.1738 -0.6355 +23943TIP3 H127221 1.325 2.812 2.845 2.7669 -2.3097 1.2720 +23943TIP3 H227222 1.326 2.866 2.986 -0.1174 -0.3998 0.6522 +23944TIP3 OH227223 7.462 8.388 22.952 0.3812 0.5627 -0.2112 +23944TIP3 H127224 7.549 8.362 22.924 -0.0234 -1.0264 -0.0601 +23944TIP3 H227225 7.405 8.316 22.925 -1.2126 2.3498 -1.9314 +23945TIP3 OH227226 4.862 9.706 20.657 0.6618 0.2687 0.0342 +23945TIP3 H127227 4.926 9.641 20.626 -2.4007 -1.9296 -2.3253 +23945TIP3 H227228 4.840 9.678 20.746 2.2956 0.6087 0.5860 +23946TIP3 OH227229 8.663 1.748 22.847 0.3236 0.7966 -0.2011 +23946TIP3 H127230 8.630 1.680 22.906 0.4857 0.3874 -0.5784 +23946TIP3 H227231 8.727 1.796 22.900 0.7974 0.1512 -0.1753 +23947TIP3 OH227232 2.210 2.052 0.670 0.6695 0.6748 0.7837 +23947TIP3 H127233 2.241 1.966 0.697 0.9814 1.1100 1.8718 +23947TIP3 H227234 2.116 2.042 0.658 0.5629 0.3994 1.8108 +23948TIP3 OH227235 3.615 6.397 0.858 0.1632 0.3208 -0.0357 +23948TIP3 H127236 3.555 6.336 0.902 1.1811 -0.1826 0.6929 +23948TIP3 H227237 3.676 6.424 0.927 1.0685 0.4535 -0.8751 +23949TIP3 OH227238 1.211 3.457 2.271 -0.3965 -0.3648 0.0790 +23949TIP3 H127239 1.179 3.383 2.323 0.1821 -1.1075 -0.5807 +23949TIP3 H227240 1.290 3.486 2.317 -0.7696 0.0137 0.4816 +23950TIP3 OH227241 7.458 7.842 9.581 0.2354 -0.3767 0.1134 +23950TIP3 H127242 7.380 7.788 9.594 -0.0868 0.3457 1.4225 +23950TIP3 H227243 7.509 7.831 9.661 2.1592 -1.8417 -1.2462 +23951TIP3 OH227244 10.963 0.666 2.061 -0.3150 0.1988 0.1435 +23951TIP3 H127245 10.985 0.682 1.969 0.7798 1.4458 0.5842 +23951TIP3 H227246 11.048 0.652 2.103 -0.8270 -0.6157 0.9265 +23952TIP3 OH227247 4.672 10.688 3.196 0.1479 0.5561 0.1183 +23952TIP3 H127248 4.691 10.746 3.122 1.3377 -1.5455 -1.3318 +23952TIP3 H227249 4.649 10.748 3.267 0.8482 2.7687 -1.3788 +23953TIP3 OH227250 7.783 3.881 3.299 0.6911 0.2185 -0.0446 +23953TIP3 H127251 7.849 3.948 3.318 1.9382 -0.6744 -1.0279 +23953TIP3 H227252 7.721 3.888 3.371 1.1085 2.0176 0.1977 +23954TIP3 OH227253 2.840 0.792 21.569 0.1991 0.1826 -0.2133 +23954TIP3 H127254 2.778 0.772 21.638 0.6281 -0.5548 -0.0274 +23954TIP3 H227255 2.916 0.828 21.614 -0.3750 1.8409 -0.5058 +23955TIP3 OH227256 8.058 6.825 12.383 0.1207 -0.3258 -0.2594 +23955TIP3 H127257 7.992 6.894 12.379 -0.3011 -0.7707 -1.5830 +23955TIP3 H227258 8.141 6.870 12.369 -0.0614 0.0382 -0.1619 +23956TIP3 OH227259 11.530 7.912 0.173 0.1333 0.0999 -0.1082 +23956TIP3 H127260 11.472 7.962 0.116 0.1085 -1.0713 -1.1565 +23956TIP3 H227261 11.487 7.827 0.181 1.2725 -0.5020 -0.2036 +23957TIP3 OH227262 10.418 10.709 13.448 -0.0406 -0.3781 0.2065 +23957TIP3 H127263 10.412 10.652 13.370 -0.0212 0.5511 -0.4932 +23957TIP3 H227264 10.507 10.696 13.480 0.3866 0.1659 -0.6906 +23958TIP3 OH227265 4.228 7.076 2.011 -0.1854 0.4445 0.4338 +23958TIP3 H127266 4.276 7.013 2.065 -1.7038 -0.5470 0.6792 +23958TIP3 H227267 4.159 7.025 1.970 -0.8994 1.7866 -0.0922 +23959TIP3 OH227268 1.858 1.611 20.152 -0.0451 -1.3292 0.2255 +23959TIP3 H127269 1.880 1.687 20.206 -0.2344 -1.2429 0.1836 +23959TIP3 H227270 1.820 1.548 20.213 -1.3994 -0.7546 -0.0010 +23960TIP3 OH227271 9.177 8.718 21.539 0.0914 -0.3253 -0.1825 +23960TIP3 H127272 9.140 8.648 21.486 0.6595 -0.7234 -0.0652 +23960TIP3 H227273 9.256 8.744 21.492 0.0725 -0.0043 -0.0405 +23961TIP3 OH227274 4.941 8.409 11.719 -0.0190 -0.0194 0.1669 +23961TIP3 H127275 4.989 8.452 11.790 -1.3885 2.1795 -0.1594 +23961TIP3 H227276 4.924 8.479 11.656 -3.7871 -0.5545 0.3699 +23962TIP3 OH227277 7.735 0.643 23.365 0.2564 0.0173 0.1848 +23962TIP3 H127278 7.813 0.589 23.376 -0.4388 -0.5941 2.4533 +23962TIP3 H227279 7.765 0.732 23.385 0.2365 -0.3135 1.7419 +23963TIP3 OH227280 3.849 6.416 22.914 -0.3126 0.3824 -0.2302 +23963TIP3 H127281 3.793 6.471 22.969 -1.1333 0.8359 -1.4887 +23963TIP3 H227282 3.915 6.476 22.879 -0.5594 0.3586 -0.7447 +23964TIP3 OH227283 3.598 5.444 21.328 0.1475 -0.1194 -0.2110 +23964TIP3 H127284 3.684 5.463 21.367 1.0106 -0.5388 -1.8180 +23964TIP3 H227285 3.563 5.530 21.303 -0.3602 0.1425 1.3096 +23965TIP3 OH227286 9.301 0.523 22.091 -0.0059 0.1574 -0.1741 +23965TIP3 H127287 9.379 0.538 22.145 0.8840 -0.6738 -1.1699 +23965TIP3 H227288 9.320 0.570 22.009 -1.4631 1.6612 0.3148 +23966TIP3 OH227289 8.944 1.951 20.830 -0.3595 0.0598 0.0122 +23966TIP3 H127290 8.977 2.036 20.859 1.6761 -0.7825 0.3411 +23966TIP3 H227291 8.903 1.913 20.908 -1.9548 1.0070 -0.3288 +23967TIP3 OH227292 4.458 0.437 20.831 0.2945 -0.3690 -0.5859 +23967TIP3 H127293 4.407 0.392 20.899 -0.2171 -0.3743 -0.9696 +23967TIP3 H227294 4.484 0.367 20.771 0.8853 -0.3890 -0.3110 +23968TIP3 OH227295 5.002 6.091 4.187 -0.3501 0.3251 0.3967 +23968TIP3 H127296 5.066 6.080 4.117 -0.4358 -0.3758 0.4234 +23968TIP3 H227297 4.951 6.011 4.186 -0.5415 0.4305 1.0749 +23969TIP3 OH227298 1.151 10.590 22.397 0.0118 -0.3267 -0.4077 +23969TIP3 H127299 1.091 10.598 22.471 0.7061 -0.3696 0.1658 +23969TIP3 H227300 1.094 10.584 22.320 -0.7110 -0.2420 0.1176 +23970TIP3 OH227301 5.966 1.098 20.353 -0.0158 -0.2390 -0.2738 +23970TIP3 H127302 6.055 1.072 20.329 0.1410 -0.0580 0.1194 +23970TIP3 H227303 5.944 1.042 20.428 -0.0690 0.0317 -0.0889 +23971TIP3 OH227304 6.385 2.425 1.259 -1.0617 -0.1644 -0.2438 +23971TIP3 H127305 6.323 2.493 1.233 -1.0024 -0.1882 -0.4448 +23971TIP3 H227306 6.331 2.359 1.302 -1.0846 0.1326 0.1886 +23972TIP3 OH227307 6.593 5.670 21.753 0.5849 0.1272 0.4493 +23972TIP3 H127308 6.583 5.641 21.843 0.5266 -0.8884 0.1332 +23972TIP3 H227309 6.570 5.763 21.754 0.8214 0.1788 1.5148 +23973TIP3 OH227310 9.559 5.589 3.585 0.0043 -0.3224 -0.6247 +23973TIP3 H127311 9.556 5.617 3.676 -1.5212 0.2481 -0.8256 +23973TIP3 H227312 9.543 5.495 3.588 5.5612 -1.6197 0.0912 +23974TIP3 OH227313 2.247 10.214 22.632 0.6192 0.1442 0.4465 +23974TIP3 H127314 2.215 10.136 22.587 -0.9132 -0.2071 2.0232 +23974TIP3 H227315 2.336 10.191 22.659 -0.0043 -1.3427 1.4071 +23975TIP3 OH227316 2.245 3.647 2.128 -0.2903 -0.5609 0.3565 +23975TIP3 H127317 2.328 3.658 2.172 0.6401 0.0968 -1.4459 +23975TIP3 H227318 2.254 3.565 2.079 -1.1575 -1.0973 1.0699 +23976TIP3 OH227319 7.678 11.662 18.810 -0.2451 0.1937 -0.3992 +23976TIP3 H127320 7.709 11.667 18.720 2.2443 -0.1334 0.3604 +23976TIP3 H227321 7.688 11.570 18.834 -1.5954 0.1299 -0.0047 +23977TIP3 OH227322 5.132 0.572 21.415 0.4245 0.0383 0.5601 +23977TIP3 H127323 5.121 0.658 21.375 2.1698 0.3691 0.7444 +23977TIP3 H227324 5.051 0.559 21.466 0.0080 1.4190 0.2866 +23978TIP3 OH227325 10.257 7.241 0.539 0.0691 0.4066 -0.0381 +23978TIP3 H127326 10.302 7.216 0.459 -0.7010 1.5950 -0.8792 +23978TIP3 H227327 10.167 7.211 0.527 0.3004 -0.8267 1.0852 +23979TIP3 OH227328 10.333 0.192 22.960 0.0702 -0.1894 0.3758 +23979TIP3 H127329 10.420 0.221 22.933 0.0011 0.6924 1.0437 +23979TIP3 H227330 10.274 0.228 22.894 -0.0345 1.4255 1.3030 +23980TIP3 OH227331 5.079 6.562 2.805 -0.4283 0.7764 -0.0272 +23980TIP3 H127332 5.047 6.537 2.891 0.2412 1.1897 0.3484 +23980TIP3 H227333 5.172 6.536 2.805 -0.9241 -1.2036 -1.4084 +23981TIP3 OH227334 8.145 2.890 1.595 -0.4244 -0.0492 -0.1323 +23981TIP3 H127335 8.183 2.965 1.549 1.5549 -2.0057 -1.9531 +23981TIP3 H227336 8.075 2.860 1.538 -0.5613 -0.1763 0.1008 +23982TIP3 OH227337 4.327 1.215 23.576 0.1456 -0.4610 -0.0057 +23982TIP3 H127338 4.251 1.260 23.538 0.1597 0.0314 0.5461 +23982TIP3 H227339 4.400 1.276 23.563 0.3033 -0.6253 0.1076 +23983TIP3 OH227340 2.457 2.843 2.116 0.0280 0.3384 -0.0752 +23983TIP3 H127341 2.491 2.929 2.141 -0.8997 0.5242 0.5583 +23983TIP3 H227342 2.527 2.782 2.141 -0.6372 0.5668 2.5356 +23984TIP3 OH227343 2.084 4.752 20.872 0.4569 -0.3537 0.4070 +23984TIP3 H127344 2.054 4.715 20.955 -0.4511 -0.7623 -0.0868 +23984TIP3 H227345 2.131 4.679 20.830 -1.1694 -0.9243 -0.4834 +23985TIP3 OH227346 4.133 0.461 22.639 -0.5062 0.2649 0.9205 +23985TIP3 H127347 4.181 0.539 22.611 -1.8657 0.3479 -1.4224 +23985TIP3 H227348 4.079 0.438 22.564 -1.1890 -2.1429 2.0636 +23986TIP3 OH227349 8.774 3.882 20.311 -0.3065 -0.0689 -0.4104 +23986TIP3 H127350 8.800 3.939 20.383 -1.5546 0.6782 -0.5229 +23986TIP3 H227351 8.843 3.894 20.245 -0.5443 1.3636 -0.4416 +23987TIP3 OH227352 5.820 10.320 3.437 -0.0377 0.1840 0.1978 +23987TIP3 H127353 5.899 10.268 3.423 0.1105 0.7102 -1.1015 +23987TIP3 H227354 5.787 10.337 3.349 -1.2130 0.5601 0.6983 +23988TIP3 OH227355 8.058 9.146 9.975 -0.3408 -0.5041 -0.0886 +23988TIP3 H127356 8.087 9.081 9.912 0.5524 -2.7198 2.3962 +23988TIP3 H227357 7.963 9.149 9.966 -0.2064 -0.5609 -1.6770 +23989TIP3 OH227358 0.196 3.650 0.046 0.0432 0.8535 0.6927 +23989TIP3 H127359 0.205 3.690 0.133 1.1338 2.1473 0.0306 +23989TIP3 H227360 0.272 3.592 0.038 -0.8846 -0.4766 1.1739 +23990TIP3 OH227361 3.263 1.729 15.757 0.4982 -0.3510 0.2337 +23990TIP3 H127362 3.341 1.775 15.726 1.0384 -1.3842 0.0002 +23990TIP3 H227363 3.296 1.668 15.824 0.0194 -1.2908 -0.3594 +23991TIP3 OH227364 0.144 1.353 21.175 -0.4184 0.4269 0.2591 +23991TIP3 H127365 0.085 1.380 21.245 -0.3799 0.1894 0.3853 +23991TIP3 H227366 0.125 1.413 21.103 -1.5803 -0.3210 -0.0841 +23992TIP3 OH227367 10.743 7.164 1.777 0.1266 0.0013 -0.4002 +23992TIP3 H127368 10.729 7.088 1.834 -1.2751 0.4818 -0.0808 +23992TIP3 H227369 10.801 7.221 1.827 -0.9161 0.3170 0.4690 +23993TIP3 OH227370 8.457 6.062 13.517 -0.5288 -0.1818 0.2131 +23993TIP3 H127371 8.363 6.054 13.534 -0.5213 -1.4220 -0.2722 +23993TIP3 H227372 8.467 6.038 13.425 0.2279 0.2519 0.1750 +23994TIP3 OH227373 5.602 7.720 22.907 -0.2733 -0.3518 0.4242 +23994TIP3 H127374 5.571 7.633 22.882 1.3019 -0.9557 0.4640 +23994TIP3 H227375 5.634 7.709 22.997 0.6238 0.0863 0.1671 +23995TIP3 OH227376 11.020 4.576 20.733 0.1988 -0.1691 -0.4275 +23995TIP3 H127377 11.052 4.486 20.733 0.9171 0.0718 -1.2068 +23995TIP3 H227378 11.004 4.596 20.641 -1.3430 0.0357 -0.1445 +23996TIP3 OH227379 7.492 1.135 20.449 0.1415 -0.2023 -0.1023 +23996TIP3 H127380 7.429 1.074 20.410 0.6598 -1.0851 0.3978 +23996TIP3 H227381 7.570 1.127 20.395 0.4784 -0.5850 0.4262 +23997TIP3 OH227382 8.963 2.489 3.585 0.0924 -0.4591 -0.6743 +23997TIP3 H127383 8.950 2.414 3.644 -0.0734 -0.2927 -0.4934 +23997TIP3 H227384 8.911 2.468 3.507 -1.6306 0.3490 0.1749 +23998TIP3 OH227385 0.281 1.636 2.758 -0.2881 -0.8746 -0.4220 +23998TIP3 H127386 0.242 1.709 2.709 0.0157 1.2601 2.2797 +23998TIP3 H227387 0.206 1.587 2.792 -0.5136 -0.8959 -0.9411 +23999TIP3 OH227388 6.925 5.105 8.535 -0.1198 0.3022 -0.3249 +23999TIP3 H127389 6.850 5.158 8.510 0.9007 1.5999 -0.7932 +23999TIP3 H227390 6.935 5.120 8.629 -0.3862 0.1994 -0.2802 +24000TIP3 OH227391 5.646 2.128 0.484 -0.9944 0.0389 -0.2600 +24000TIP3 H127392 5.688 2.197 0.534 0.4832 -1.3284 0.4871 +24000TIP3 H227393 5.665 2.149 0.393 -1.4813 1.1515 -0.1202 +24001TIP3 OH227394 11.439 4.809 22.492 -0.3866 -1.0610 0.6732 +24001TIP3 H127395 11.381 4.871 22.536 -1.7951 -1.9537 0.1636 +24001TIP3 H227396 11.381 4.760 22.433 0.5736 -3.2123 1.4215 +24002TIP3 OH227397 3.044 4.247 20.913 0.4514 0.2944 -0.8679 +24002TIP3 H127398 3.066 4.267 21.004 -1.7016 -1.3383 0.1124 +24002TIP3 H227399 2.965 4.298 20.896 -0.5292 -1.1919 -0.9620 +24003TIP3 OH227400 5.990 7.114 15.556 -0.6370 1.1306 -0.1652 +24003TIP3 H127401 5.937 7.113 15.476 -0.9025 -1.2227 -0.0300 +24003TIP3 H227402 6.055 7.183 15.540 -1.2357 1.3321 -2.0387 +24004TIP3 OH227403 9.183 4.579 11.472 -0.3404 0.2038 -0.4761 +24004TIP3 H127404 9.228 4.580 11.556 -0.4781 -0.6786 -0.3778 +24004TIP3 H227405 9.093 4.606 11.492 -0.1061 1.0601 -0.5257 +24005TIP3 OH227406 8.255 10.900 8.839 0.3130 -0.2256 0.2154 +24005TIP3 H127407 8.271 10.972 8.777 0.7219 -0.6648 -0.2006 +24005TIP3 H227408 8.317 10.916 8.910 -0.9381 0.9184 1.0880 +24006TIP3 OH227409 7.529 4.825 7.885 0.2405 -0.4197 0.5179 +24006TIP3 H127410 7.504 4.733 7.897 0.7045 -1.0902 -2.6191 +24006TIP3 H227411 7.478 4.853 7.809 0.6032 1.7533 1.0114 +24007TIP3 OH227412 9.738 7.966 1.646 -0.1152 -0.1217 0.3496 +24007TIP3 H127413 9.678 8.034 1.677 0.4536 0.6791 -0.2507 +24007TIP3 H227414 9.797 8.012 1.586 -1.3610 -1.6439 -2.2069 +24008TIP3 OH227415 2.456 9.945 22.679 0.0102 -0.6961 0.0546 +24008TIP3 H127416 2.400 9.950 22.757 -0.3961 -0.6821 -0.2384 +24008TIP3 H227417 2.411 9.885 22.620 0.0430 -0.2868 -0.3940 +24009TIP3 OH227418 8.706 7.620 1.928 -0.8561 0.3837 -0.5205 +24009TIP3 H127419 8.787 7.613 1.878 0.2198 -2.0086 1.3679 +24009TIP3 H227420 8.727 7.681 1.999 -1.0515 0.5056 -0.5656 +24010TIP3 OH227421 0.651 7.272 0.059 -0.1709 0.0427 -0.3030 +24010TIP3 H127422 0.557 7.265 0.071 -0.5000 0.2770 -2.3013 +24010TIP3 H227423 0.688 7.262 0.146 -1.9814 -0.9725 0.3922 +24011TIP3 OH227424 5.929 1.580 21.367 0.2379 -0.4151 -0.0367 +24011TIP3 H127425 5.946 1.487 21.351 -0.7897 -0.4821 -0.9397 +24011TIP3 H227426 5.943 1.621 21.282 -0.2496 0.1021 0.1278 +24012TIP3 OH227427 1.525 10.301 10.017 0.1135 -0.2796 0.3934 +24012TIP3 H127428 1.521 10.342 9.930 0.1862 0.1950 0.6115 +24012TIP3 H227429 1.557 10.370 10.074 -1.5398 -0.0531 1.1223 +24013TIP3 OH227430 8.705 5.282 3.688 0.2842 0.4642 0.3674 +24013TIP3 H127431 8.663 5.251 3.608 -0.2582 -0.1218 0.8616 +24013TIP3 H227432 8.633 5.320 3.739 -0.0374 -2.0049 1.9445 +24014TIP3 OH227433 0.476 9.774 9.192 0.2673 0.3577 0.5178 +24014TIP3 H127434 0.560 9.731 9.173 -0.4993 -1.1113 0.3617 +24014TIP3 H227435 0.482 9.858 9.146 1.0405 -0.3993 -0.8345 +24015TIP3 OH227436 6.386 1.732 2.336 0.1697 -0.0808 -0.5674 +24015TIP3 H127437 6.334 1.677 2.278 -1.5032 1.5834 -0.7703 +24015TIP3 H227438 6.333 1.740 2.415 1.1186 -0.0456 0.0808 +24016TIP3 OH227439 9.533 9.715 21.086 -0.4863 -0.1553 0.5004 +24016TIP3 H127440 9.614 9.706 21.035 -0.4953 1.5586 0.1315 +24016TIP3 H227441 9.558 9.769 21.161 -1.2758 0.3358 0.4172 +24017TIP3 OH227442 8.695 6.327 22.940 0.3858 -0.0861 0.2573 +24017TIP3 H127443 8.746 6.246 22.933 -0.0259 -0.5740 2.2856 +24017TIP3 H227444 8.760 6.393 22.965 0.5011 -0.0568 -0.1077 +24018TIP3 OH227445 10.159 5.043 21.460 -0.2129 -0.0574 0.8621 +24018TIP3 H127446 10.108 5.110 21.415 0.8821 -0.8180 -1.7521 +24018TIP3 H227447 10.235 5.091 21.495 -0.5456 0.3999 0.9691 +24019TIP3 OH227448 7.176 2.973 2.745 0.3070 -0.0483 0.1344 +24019TIP3 H127449 7.242 3.037 2.772 2.0136 -0.0892 -3.3193 +24019TIP3 H227450 7.220 2.888 2.754 -0.1441 -0.2945 0.0289 +24020TIP3 OH227451 7.813 3.948 9.768 -0.1645 -0.1278 -0.1203 +24020TIP3 H127452 7.719 3.965 9.779 -0.1166 -0.1294 0.2717 +24020TIP3 H227453 7.816 3.877 9.703 -0.4809 -0.9157 0.6921 +24021TIP3 OH227454 7.855 4.315 21.795 -0.8031 -0.3237 -0.6720 +24021TIP3 H127455 7.888 4.311 21.885 -1.6840 1.5905 -0.2240 +24021TIP3 H227456 7.890 4.236 21.754 0.0280 -0.9986 1.2007 +24022TIP3 OH227457 11.451 5.987 1.178 0.1002 -0.4674 0.3349 +24022TIP3 H127458 11.477 5.976 1.269 0.1572 -0.5695 0.3070 +24022TIP3 H227459 11.525 5.953 1.128 0.4137 0.3458 0.2391 +24023TIP3 OH227460 3.029 8.309 0.032 0.4912 -0.1359 -0.0402 +24023TIP3 H127461 3.050 8.269 0.117 2.6083 0.1149 -0.3963 +24023TIP3 H227462 2.933 8.307 0.028 0.3364 -0.2404 2.3068 +24024TIP3 OH227463 10.600 7.183 22.125 0.0229 -0.2462 0.0349 +24024TIP3 H127464 10.690 7.150 22.121 0.4623 0.8979 0.0836 +24024TIP3 H227465 10.566 7.172 22.036 0.0620 -1.0464 0.1074 +24025TIP3 OH227466 10.969 6.876 0.645 0.0022 -0.3135 -0.3586 +24025TIP3 H127467 10.985 6.871 0.551 -2.5139 -0.0906 -0.8732 +24025TIP3 H227468 10.876 6.859 0.655 -0.7868 3.8464 1.6328 +24026TIP3 OH227469 0.002 1.861 21.848 -0.0497 -0.4124 -0.0071 +24026TIP3 H127470 0.057 1.790 21.881 0.5264 0.2869 0.5828 +24026TIP3 H227471 0.021 1.864 21.754 2.2640 0.8834 0.4092 +24027TIP3 OH227472 9.925 3.807 20.310 0.4103 0.0460 -0.0551 +24027TIP3 H127473 9.856 3.864 20.275 -0.1004 0.5748 1.7103 +24027TIP3 H227474 9.926 3.732 20.251 -0.2962 0.9483 -1.2683 +24028TIP3 OH227475 0.187 8.791 2.873 0.6252 0.1336 0.5048 +24028TIP3 H127476 0.227 8.705 2.882 -0.1865 -0.2741 0.3131 +24028TIP3 H227477 0.123 8.796 2.944 0.0544 0.2213 -0.0047 +24029TIP3 OH227478 5.876 11.104 0.761 0.0864 -0.2820 0.0005 +24029TIP3 H127479 5.836 11.141 0.840 0.3913 -0.9316 0.4630 +24029TIP3 H227480 5.970 11.116 0.775 0.1365 -0.3380 -0.2977 +24030TIP3 OH227481 10.679 6.814 20.335 0.2574 -0.1165 0.0863 +24030TIP3 H127482 10.628 6.877 20.387 0.2343 -0.6274 0.6821 +24030TIP3 H227483 10.655 6.835 20.244 0.3815 0.8484 0.2626 +24031TIP3 OH227484 5.319 9.770 0.249 0.0331 -0.4659 0.0811 +24031TIP3 H127485 5.331 9.846 0.191 1.6732 -0.3116 0.5806 +24031TIP3 H227486 5.243 9.793 0.303 0.5246 0.8484 0.2469 +24032TIP3 OH227487 4.821 0.092 3.911 -0.4916 0.3970 -0.8214 +24032TIP3 H127488 4.862 0.129 3.989 -2.4466 -0.3699 0.6816 +24032TIP3 H227489 4.878 0.020 3.885 -0.6312 -0.3941 0.9453 +24033TIP3 OH227490 7.767 3.034 1.343 -0.7501 0.0718 0.1449 +24033TIP3 H127491 7.750 3.124 1.371 -0.2614 0.1073 0.3303 +24033TIP3 H227492 7.713 3.023 1.265 0.2260 0.9775 -0.6877 +24034TIP3 OH227493 10.059 7.291 22.364 -0.0546 0.3918 -0.1595 +24034TIP3 H127494 10.028 7.344 22.437 -2.9811 0.4533 -1.3231 +24034TIP3 H227495 10.075 7.205 22.401 -0.4909 0.6834 0.7321 +24035TIP3 OH227496 11.308 9.592 0.677 0.2791 0.2813 -0.1474 +24035TIP3 H127497 11.271 9.664 0.625 0.2581 0.0711 -0.4309 +24035TIP3 H227498 11.364 9.545 0.615 1.1703 0.6983 0.3226 +24036TIP3 OH227499 5.303 8.558 11.150 0.3626 0.0873 0.0963 +24036TIP3 H127500 5.233 8.558 11.216 1.1948 0.1664 1.0102 +24036TIP3 H227501 5.264 8.599 11.073 -0.0727 1.7522 1.1581 +24037TIP3 OH227502 7.308 9.992 23.059 0.7611 0.3754 -0.3840 +24037TIP3 H127503 7.287 10.028 22.973 -0.8806 3.2566 1.0964 +24037TIP3 H227504 7.320 9.898 23.043 -0.7140 0.5935 -3.5304 +24038TIP3 OH227505 7.693 1.632 13.530 0.2839 0.2720 0.3747 +24038TIP3 H127506 7.646 1.592 13.603 0.9129 -0.0630 0.6097 +24038TIP3 H227507 7.636 1.702 13.500 0.0486 0.4721 1.2490 +24039TIP3 OH227508 3.187 7.005 19.294 0.1336 0.0241 -0.6520 +24039TIP3 H127509 3.221 7.093 19.314 -4.2537 1.5380 1.6905 +24039TIP3 H227510 3.114 7.021 19.234 -0.0499 -2.2117 -1.1001 +24040TIP3 OH227511 5.759 1.626 3.150 -0.6891 0.6159 0.5130 +24040TIP3 H127512 5.721 1.581 3.075 -1.8563 -0.0788 1.4742 +24040TIP3 H227513 5.718 1.712 3.150 -0.3638 0.7697 0.1076 +24041TIP3 OH227514 9.189 0.016 10.655 0.1756 -0.1241 -0.4902 +24041TIP3 H127515 9.145 0.072 10.591 0.4982 -0.3033 -0.8723 +24041TIP3 H227516 9.161 0.050 10.740 -0.3803 0.0176 -0.7275 +24042TIP3 OH227517 5.106 10.552 21.466 0.2446 -0.0080 -0.2001 +24042TIP3 H127518 5.053 10.608 21.522 -2.0183 -0.9500 -1.2425 +24042TIP3 H227519 5.134 10.609 21.394 0.6040 0.4929 0.3329 +24043TIP3 OH227520 9.296 5.630 22.025 -0.1308 -0.3724 -1.0063 +24043TIP3 H127521 9.319 5.685 21.951 -0.8274 0.6042 -0.5273 +24043TIP3 H227522 9.204 5.652 22.043 0.1950 -0.1520 0.5016 +24044TIP3 OH227523 4.867 0.673 21.125 0.4110 -0.0292 -0.1929 +24044TIP3 H127524 4.899 0.762 21.142 0.4227 0.1298 -0.9874 +24044TIP3 H227525 4.782 0.687 21.082 0.0051 -0.4251 0.4541 +24045TIP3 OH227526 2.377 7.088 0.965 -0.3462 0.1661 -0.1353 +24045TIP3 H127527 2.287 7.121 0.955 -0.7324 -0.5728 0.7108 +24045TIP3 H227528 2.372 6.997 0.936 -0.1830 -0.2635 1.0966 +24046TIP3 OH227529 6.527 8.272 22.363 -0.6143 -0.0672 0.0999 +24046TIP3 H127530 6.441 8.307 22.343 0.6380 2.2292 -1.7271 +24046TIP3 H227531 6.577 8.282 22.282 1.2962 -1.7099 0.9627 +24047TIP3 OH227532 2.522 11.530 0.049 -0.2294 0.4984 -0.6723 +24047TIP3 H127533 2.453 11.479 0.092 -0.1698 0.2091 -0.9177 +24047TIP3 H227534 2.524 11.613 0.097 -0.0751 0.1315 -0.0434 +24048TIP3 OH227535 4.093 8.689 21.526 0.4199 -0.4161 0.1420 +24048TIP3 H127536 4.168 8.631 21.515 0.8632 0.1958 -0.1214 +24048TIP3 H227537 4.130 8.777 21.522 -0.3806 -0.0939 -0.5600 +24049TIP3 OH227538 11.170 6.045 20.912 0.5091 -0.2102 -0.0334 +24049TIP3 H127539 11.098 5.994 20.950 0.3227 -0.7340 -1.0307 +24049TIP3 H227540 11.220 5.981 20.861 2.0633 0.0298 1.1310 +24050TIP3 OH227541 10.561 2.514 0.900 -0.5868 0.3507 0.3194 +24050TIP3 H127542 10.590 2.602 0.923 2.1663 -0.8823 2.0165 +24050TIP3 H227543 10.518 2.482 0.979 0.8740 -0.7234 0.7239 +24051TIP3 OH227544 6.398 8.677 19.869 -0.6454 -0.1036 0.5571 +24051TIP3 H127545 6.490 8.685 19.895 -0.8868 -0.9829 1.7906 +24051TIP3 H227546 6.393 8.721 19.784 0.9689 -0.2670 0.3408 +24052TIP3 OH227547 0.938 4.321 0.808 -0.2026 -0.1294 -0.4651 +24052TIP3 H127548 0.945 4.260 0.735 -2.6838 -1.2708 0.1628 +24052TIP3 H227549 0.994 4.284 0.876 1.3032 0.3930 -1.3647 +24053TIP3 OH227550 11.276 3.726 2.825 -0.1110 -0.0448 0.1634 +24053TIP3 H127551 11.302 3.697 2.912 -2.6977 0.3165 1.1458 +24053TIP3 H227552 11.277 3.647 2.771 0.2756 -0.5092 0.8480 +24054TIP3 OH227553 3.356 6.510 0.719 -0.3471 -0.1458 -0.3608 +24054TIP3 H127554 3.440 6.465 0.705 -0.7964 -0.4883 -2.2897 +24054TIP3 H227555 3.310 6.455 0.782 0.5586 -0.3810 0.1164 +24055TIP3 OH227556 9.636 0.350 1.169 0.0517 0.2980 -0.0252 +24055TIP3 H127557 9.547 0.347 1.134 0.7493 -1.4660 -1.9143 +24055TIP3 H227558 9.640 0.277 1.231 0.1855 0.3462 0.0246 +24056TIP3 OH227559 9.992 6.258 23.139 -0.1025 -0.7973 0.0933 +24056TIP3 H127560 9.953 6.346 23.133 -0.7259 -0.9636 1.4671 +24056TIP3 H227561 10.082 6.271 23.109 -0.6756 -0.0652 -1.4857 +24057TIP3 OH227562 2.647 10.289 23.220 -0.0553 0.1443 -0.0459 +24057TIP3 H127563 2.734 10.287 23.259 -0.0751 -0.2650 -0.0216 +24057TIP3 H227564 2.653 10.231 23.144 -0.0407 0.8608 -0.6070 +24058TIP3 OH227565 10.444 11.271 3.400 0.2808 -0.1642 0.6500 +24058TIP3 H127566 10.390 11.269 3.478 0.4605 1.3007 0.8409 +24058TIP3 H227567 10.450 11.363 3.377 0.5153 -0.5322 -0.9042 +24059TIP3 OH227568 2.863 1.456 23.091 0.3357 -0.5170 0.3379 +24059TIP3 H127569 2.959 1.457 23.092 0.3338 0.3386 1.1161 +24059TIP3 H227570 2.840 1.385 23.151 0.4826 -0.5286 0.3830 +24060TIP3 OH227571 1.745 3.575 22.946 0.1599 0.8694 -0.5543 +24060TIP3 H127572 1.722 3.581 23.039 3.0651 0.4352 0.3036 +24060TIP3 H227573 1.702 3.650 22.906 -0.6323 1.4537 1.2745 +24061TIP3 OH227574 6.428 11.509 21.390 0.3697 -0.2956 0.0172 +24061TIP3 H127575 6.428 11.437 21.454 0.2397 -1.6151 -1.4046 +24061TIP3 H227576 6.435 11.588 21.443 1.8034 -1.4044 1.5947 +24062TIP3 OH227577 0.706 10.039 2.059 0.1697 1.0654 -0.2272 +24062TIP3 H127578 0.667 10.042 2.146 -0.6783 0.4630 -0.5736 +24062TIP3 H227579 0.794 10.004 2.072 -0.0913 0.6232 0.3398 +24063TIP3 OH227580 1.927 5.738 1.062 -0.1495 0.4075 -0.0246 +24063TIP3 H127581 1.980 5.716 1.138 1.3669 -1.9039 -1.6011 +24063TIP3 H227582 1.988 5.778 1.000 -0.3859 -1.3930 -1.5100 +24064TIP3 OH227583 0.617 3.059 1.776 0.5616 -0.2557 0.3271 +24064TIP3 H127584 0.545 3.116 1.752 0.1022 -0.9302 0.0770 +24064TIP3 H227585 0.641 3.086 1.865 -0.4152 -0.4448 0.6578 +24065TIP3 OH227586 3.596 7.127 0.727 0.3015 0.1035 -0.2610 +24065TIP3 H127587 3.515 7.169 0.696 -0.4195 -0.3034 1.0049 +24065TIP3 H227588 3.584 7.118 0.821 1.2458 -1.2055 -0.2331 +24066TIP3 OH227589 5.207 8.242 23.199 -0.5762 0.2733 -0.3434 +24066TIP3 H127590 5.123 8.241 23.245 -0.9211 -2.4192 -0.8594 +24066TIP3 H227591 5.195 8.180 23.127 1.0027 1.9018 -2.1219 +24067TIP3 OH227592 5.897 9.465 2.488 -0.1237 0.3726 0.6697 +24067TIP3 H127593 5.925 9.441 2.400 1.4483 0.9172 0.9863 +24067TIP3 H227594 5.901 9.383 2.537 0.1468 0.2856 0.5064 +24068TIP3 OH227595 8.333 1.324 4.212 -0.6009 0.3021 -0.1474 +24068TIP3 H127596 8.302 1.343 4.123 -0.9724 -1.4850 -0.4299 +24068TIP3 H227597 8.253 1.322 4.265 -0.4891 0.2714 0.0194 +24069TIP3 OH227598 4.675 1.285 21.622 0.4545 0.4563 0.3133 +24069TIP3 H127599 4.715 1.371 21.611 0.1915 0.4929 -0.4384 +24069TIP3 H227600 4.677 1.269 21.717 0.1861 1.4459 0.4974 +24070TIP3 OH227601 4.746 6.168 20.084 0.0366 -0.1722 0.0640 +24070TIP3 H127602 4.684 6.108 20.126 -0.6345 0.5126 0.0576 +24070TIP3 H227603 4.826 6.160 20.136 0.8061 -2.9138 -1.3497 +24071TIP3 OH227604 7.989 9.021 21.918 0.1913 0.0119 0.5596 +24071TIP3 H127605 8.017 9.103 21.960 -1.4170 0.4322 0.9037 +24071TIP3 H227606 8.068 8.986 21.877 0.6877 2.3571 -0.6458 +24072TIP3 OH227607 7.602 6.948 12.355 0.2440 -0.2598 0.0408 +24072TIP3 H127608 7.688 6.975 12.324 -0.9083 2.4586 -1.1497 +24072TIP3 H227609 7.550 6.936 12.276 -0.9531 0.0513 0.7459 +24073TIP3 OH227610 5.189 1.881 21.571 -0.2970 0.4117 -0.0506 +24073TIP3 H127611 5.172 1.970 21.539 1.2829 0.7062 -0.1451 +24073TIP3 H227612 5.279 1.863 21.544 -1.1191 -1.9023 -1.5746 +24074TIP3 OH227613 9.807 7.784 20.972 0.2793 0.9540 0.0728 +24074TIP3 H127614 9.727 7.734 20.955 0.2783 1.6541 -2.4990 +24074TIP3 H227615 9.780 7.875 20.964 0.8209 1.3311 2.0238 +24075TIP3 OH227616 9.768 7.689 0.869 -0.3715 -0.2007 0.0575 +24075TIP3 H127617 9.805 7.619 0.815 -0.0818 -0.4707 0.5932 +24075TIP3 H227618 9.673 7.676 0.863 -0.4692 1.0797 -2.1006 +24076TIP3 OH227619 6.234 10.658 19.867 -0.4472 -0.0725 0.3667 +24076TIP3 H127620 6.199 10.578 19.827 0.7311 -0.8564 0.8531 +24076TIP3 H227621 6.216 10.648 19.961 1.2275 -0.6147 0.6661 +24077TIP3 OH227622 2.446 1.218 21.499 -0.0332 0.1958 0.2344 +24077TIP3 H127623 2.423 1.135 21.540 3.1905 -0.3001 1.3299 +24077TIP3 H227624 2.503 1.194 21.426 0.6374 1.4080 0.3252 +24078TIP3 OH227625 9.757 4.999 3.746 -0.2379 0.2783 -0.4722 +24078TIP3 H127626 9.712 4.917 3.728 0.9633 -0.1661 -1.6089 +24078TIP3 H227627 9.848 4.982 3.721 -0.1855 2.3013 -1.8088 +24079TIP3 OH227628 2.073 10.609 20.149 -0.0611 0.6567 -0.4074 +24079TIP3 H127629 2.003 10.563 20.194 1.1281 1.5352 2.6099 +24079TIP3 H227630 2.141 10.542 20.135 0.7462 0.9181 1.9059 +24080TIP3 OH227631 3.005 5.566 2.526 0.9001 0.1597 0.4090 +24080TIP3 H127632 3.057 5.604 2.597 0.6189 -0.7992 1.1552 +24080TIP3 H227633 3.067 5.512 2.477 1.5269 2.2152 -1.2318 +24081TIP3 OH227634 4.395 4.100 11.569 -0.0608 -0.4204 -0.2952 +24081TIP3 H127635 4.418 4.192 11.561 -2.0529 0.1082 -0.4669 +24081TIP3 H227636 4.377 4.087 11.662 -0.1695 -0.5263 -0.3306 +24082TIP3 OH227637 6.827 0.457 20.189 -0.5771 0.3510 0.2974 +24082TIP3 H127638 6.776 0.536 20.172 -0.0777 0.0581 -3.1348 +24082TIP3 H227639 6.918 0.486 20.188 -0.4363 -0.0767 0.4131 +24083TIP3 OH227640 3.056 7.671 1.229 -0.1795 0.5332 -0.6216 +24083TIP3 H127641 3.097 7.705 1.308 -0.0478 1.3430 -1.0248 +24083TIP3 H227642 2.984 7.617 1.260 2.0105 -2.1818 0.1781 +24084TIP3 OH227643 1.064 9.526 0.500 0.0486 -0.1738 -0.5747 +24084TIP3 H127644 1.003 9.593 0.471 1.8636 1.8851 0.0727 +24084TIP3 H227645 1.045 9.450 0.445 -1.2929 1.2470 -2.1640 +24085TIP3 OH227646 3.437 8.048 13.654 -0.1306 0.6824 0.7850 +24085TIP3 H127647 3.441 8.136 13.691 0.5885 1.5032 -1.1093 +24085TIP3 H227648 3.521 8.036 13.610 -1.0339 -0.0924 -0.8089 +24086TIP3 OH227649 6.795 7.307 20.392 -0.2137 0.4726 -0.0132 +24086TIP3 H127650 6.841 7.278 20.470 -0.1930 1.9099 0.5513 +24086TIP3 H227651 6.770 7.227 20.346 1.5919 -0.3628 0.3936 +24087TIP3 OH227652 8.172 1.271 9.543 0.5375 -0.0203 -0.0077 +24087TIP3 H127653 8.170 1.334 9.615 -3.2458 1.9914 -1.5979 +24087TIP3 H227654 8.112 1.202 9.569 -0.5273 0.5053 -0.9946 +24088TIP3 OH227655 6.310 8.418 23.411 -0.2387 0.1161 0.9187 +24088TIP3 H127656 6.283 8.507 23.433 -1.5861 -0.0786 0.1390 +24088TIP3 H227657 6.314 8.417 23.316 2.8301 0.1805 0.9486 +24089TIP3 OH227658 5.822 3.405 3.409 -0.2316 0.2912 0.2382 +24089TIP3 H127659 5.787 3.471 3.349 -0.6410 0.7320 0.9485 +24089TIP3 H227660 5.761 3.405 3.482 1.1635 0.9718 1.4462 +24090TIP3 OH227661 3.549 0.367 20.899 0.0337 -0.1143 -0.1592 +24090TIP3 H127662 3.537 0.297 20.963 -0.9553 0.1483 -0.0341 +24090TIP3 H227663 3.464 0.375 20.856 0.1622 0.9112 -0.2605 +24091TIP3 OH227664 7.507 1.981 1.367 -0.1542 -0.1269 0.0267 +24091TIP3 H127665 7.414 1.989 1.346 -0.1822 0.8348 0.4536 +24091TIP3 H227666 7.550 1.965 1.283 -0.5802 0.6611 -0.3590 +24092TIP3 OH227667 4.490 2.045 0.609 0.5384 0.0031 -0.2996 +24092TIP3 H127668 4.463 2.094 0.686 0.6345 0.7488 -0.7289 +24092TIP3 H227669 4.541 1.972 0.643 1.5879 0.9860 0.2923 +24093TIP3 OH227670 4.302 5.965 18.963 0.6755 0.6576 0.7015 +24093TIP3 H127671 4.246 5.908 19.014 1.2572 -0.6992 -0.1323 +24093TIP3 H227672 4.266 6.053 18.977 -2.1425 -0.2065 -0.4146 +24094TIP3 OH227673 6.286 9.205 10.843 -0.1423 0.3228 -0.6174 +24094TIP3 H127674 6.270 9.225 10.935 -1.0077 -1.1036 -0.4266 +24094TIP3 H227675 6.301 9.110 10.842 -1.7947 0.0408 -2.1477 +24095TIP3 OH227676 1.788 9.654 2.185 0.6965 0.8310 -0.1515 +24095TIP3 H127677 1.766 9.673 2.276 3.0039 0.3777 0.5624 +24095TIP3 H227678 1.832 9.732 2.153 1.2407 0.4395 -0.3816 +24096TIP3 OH227679 9.988 7.812 21.806 -0.4877 -0.1976 0.4889 +24096TIP3 H127680 9.964 7.740 21.748 0.4320 -0.3502 0.2670 +24096TIP3 H227681 10.009 7.770 21.889 1.6110 -0.4209 -0.0869 +24097TIP3 OH227682 1.344 8.809 21.725 0.5631 -0.3747 -0.3682 +24097TIP3 H127683 1.252 8.836 21.729 0.2507 -1.4895 0.7456 +24097TIP3 H227684 1.346 8.744 21.654 0.2036 -1.2700 0.4143 +24098TIP3 OH227685 3.527 9.472 1.574 -0.2759 0.1245 -0.2003 +24098TIP3 H127686 3.456 9.508 1.520 0.8220 -1.2913 -2.7746 +24098TIP3 H227687 3.585 9.546 1.589 -1.2465 0.8361 0.1665 +24099TIP3 OH227688 10.821 6.623 19.191 0.3913 0.1817 0.2059 +24099TIP3 H127689 10.871 6.685 19.244 1.0781 1.0618 -1.4367 +24099TIP3 H227690 10.803 6.550 19.251 3.8034 -0.2908 0.8302 +24100TIP3 OH227691 0.050 6.065 3.222 -0.6658 0.2204 0.3435 +24100TIP3 H127692 0.101 6.000 3.173 -1.1504 -1.5133 1.9946 +24100TIP3 H227693 -0.032 6.021 3.242 -0.7481 1.0860 2.0865 +24101TIP3 OH227694 6.935 0.594 16.576 0.0051 -0.5136 -0.4532 +24101TIP3 H127695 6.963 0.684 16.564 -0.5716 -0.4435 -1.3105 +24101TIP3 H227696 7.009 0.551 16.619 0.7999 0.0454 -1.2386 +24102TIP3 OH227697 5.160 7.693 14.293 -0.0727 -0.3724 -0.1918 +24102TIP3 H127698 5.190 7.622 14.350 -0.0905 -0.0648 0.2016 +24102TIP3 H227699 5.162 7.771 14.348 0.2883 0.0016 -0.7236 +24103TIP3 OH227700 10.527 7.317 1.336 -0.1457 0.0055 0.3540 +24103TIP3 H127701 10.577 7.399 1.332 0.3418 -0.2438 1.0284 +24103TIP3 H227702 10.476 7.316 1.255 0.9664 0.2653 -0.3768 +24104TIP3 OH227703 3.085 9.457 20.052 0.0565 -0.2757 -0.2417 +24104TIP3 H127704 3.053 9.539 20.088 -0.7482 -0.8092 0.2815 +24104TIP3 H227705 3.102 9.402 20.128 0.2698 -0.7194 -0.6036 +24105TIP3 OH227706 8.228 7.936 3.297 0.1117 -0.1157 0.3612 +24105TIP3 H127707 8.298 7.872 3.290 -0.2119 -0.5016 0.5964 +24105TIP3 H227708 8.272 8.021 3.293 0.6382 -0.3560 0.9377 +24106TIP3 OH227709 2.726 6.305 19.683 -0.1200 0.0475 -0.3589 +24106TIP3 H127710 2.695 6.392 19.659 0.5035 0.1229 -0.9264 +24106TIP3 H227711 2.782 6.319 19.760 -0.2613 0.1030 -0.2648 +24107TIP3 OH227712 11.028 7.230 3.836 0.2787 0.2471 -0.0360 +24107TIP3 H127713 11.005 7.137 3.841 0.0566 0.1402 -2.0158 +24107TIP3 H227714 11.120 7.233 3.860 0.1912 -0.4319 0.4087 +24108TIP3 OH227715 6.715 3.546 22.611 -1.0065 0.1692 -0.1673 +24108TIP3 H127716 6.739 3.622 22.558 1.2556 0.6214 1.3859 +24108TIP3 H227717 6.632 3.571 22.652 -1.1147 1.1245 -0.9315 +24109TIP3 OH227718 5.750 5.846 13.517 -0.0104 -0.6976 0.0654 +24109TIP3 H127719 5.842 5.821 13.507 0.6386 1.8704 -1.5792 +24109TIP3 H227720 5.709 5.818 13.435 0.2444 1.3557 -0.8460 +24110TIP3 OH227721 5.183 5.526 21.965 0.3684 -0.2528 0.1246 +24110TIP3 H127722 5.127 5.588 22.011 1.2290 0.3342 0.4111 +24110TIP3 H227723 5.125 5.455 21.939 -0.5652 0.5024 0.1145 +24111TIP3 OH227724 7.471 4.923 9.502 0.0161 0.5179 -0.7539 +24111TIP3 H127725 7.493 4.920 9.409 -0.8434 0.6694 -0.9743 +24111TIP3 H227726 7.540 4.977 9.541 0.6660 0.0324 -1.2072 +24112TIP3 OH227727 7.134 2.453 23.332 -0.6820 0.1379 -0.1792 +24112TIP3 H127728 7.220 2.413 23.342 -0.4586 0.3573 -1.0880 +24112TIP3 H227729 7.152 2.542 23.302 -1.2230 0.0992 -0.6494 +24113TIP3 OH227730 10.589 0.602 2.247 0.5934 0.2226 -0.5756 +24113TIP3 H127731 10.641 0.572 2.321 -0.2158 -0.6028 -0.3190 +24113TIP3 H227732 10.638 0.574 2.170 0.5262 -0.5589 -0.3388 +24114TIP3 OH227733 5.899 4.195 20.039 -0.1242 -0.0328 0.0503 +24114TIP3 H127734 5.813 4.190 20.080 0.4325 -2.8509 1.0970 +24114TIP3 H227735 5.881 4.202 19.945 -1.4452 0.9907 0.3536 +24115TIP3 OH227736 8.303 6.790 21.098 -0.0858 0.2399 0.5109 +24115TIP3 H127737 8.382 6.770 21.148 -0.4622 -1.1349 0.5952 +24115TIP3 H227738 8.258 6.706 21.089 -1.7847 1.0590 0.8658 +24116TIP3 OH227739 7.711 3.540 2.707 0.3458 -0.3506 0.6027 +24116TIP3 H127740 7.752 3.467 2.753 2.0678 0.3957 0.3374 +24116TIP3 H227741 7.642 3.500 2.655 1.2412 -1.8051 0.4782 +24117TIP3 OH227742 8.732 9.510 16.196 -0.5011 -0.3949 0.3426 +24117TIP3 H127743 8.817 9.466 16.184 0.9164 2.2328 0.0472 +24117TIP3 H227744 8.692 9.465 16.270 -0.0380 -3.3504 -1.0350 +24118TIP3 OH227745 8.796 1.321 1.211 0.6752 -0.3113 0.5474 +24118TIP3 H127746 8.834 1.241 1.175 0.5701 -0.8283 1.5454 +24118TIP3 H227747 8.855 1.391 1.182 0.3496 -0.6419 -0.9721 +24119TIP3 OH227748 6.969 9.309 1.413 -0.0590 -0.5472 0.4945 +24119TIP3 H127749 7.000 9.220 1.432 0.4030 -0.9010 -1.6250 +24119TIP3 H227750 6.924 9.301 1.329 0.0743 1.2521 0.2181 +24120TIP3 OH227751 5.208 8.245 4.757 0.3487 0.0658 -0.1751 +24120TIP3 H127752 5.117 8.273 4.769 0.4537 0.0173 0.7743 +24120TIP3 H227753 5.204 8.181 4.685 -0.1506 1.1210 -1.1166 +24121TIP3 OH227754 10.095 9.716 21.587 0.1604 -0.3583 -0.3900 +24121TIP3 H127755 10.006 9.717 21.622 0.7019 -0.5097 1.0699 +24121TIP3 H227756 10.104 9.632 21.544 -0.0963 -0.7513 0.3143 +24122TIP3 OH227757 11.055 6.126 22.595 0.5693 -0.2843 0.0288 +24122TIP3 H127758 11.110 6.192 22.638 -0.0491 -0.5220 1.2126 +24122TIP3 H227759 11.053 6.154 22.503 1.9429 0.2167 0.1189 +24123TIP3 OH227760 3.646 10.382 2.564 0.0123 0.2628 0.4778 +24123TIP3 H127761 3.731 10.380 2.520 1.3643 1.7398 2.8287 +24123TIP3 H227762 3.636 10.472 2.594 -1.0938 -0.5052 2.6309 +24124TIP3 OH227763 6.952 1.721 23.039 -0.4679 0.1109 0.1395 +24124TIP3 H127764 6.913 1.807 23.053 -0.5672 -0.0495 0.9067 +24124TIP3 H227765 7.046 1.735 23.042 -0.4780 0.2427 -0.1007 +24125TIP3 OH227766 1.442 10.946 14.479 -0.4858 0.2130 -0.4438 +24125TIP3 H127767 1.366 10.964 14.534 0.6098 1.5055 0.6968 +24125TIP3 H227768 1.459 11.028 14.433 -2.2049 -1.1584 -3.9244 +24126TIP3 OH227769 7.740 3.657 3.677 0.0843 0.1246 -0.0223 +24126TIP3 H127770 7.680 3.674 3.605 -0.3120 0.4146 0.3737 +24126TIP3 H227771 7.827 3.659 3.636 -0.0775 1.0728 -0.3622 +24127TIP3 OH227772 1.189 7.970 22.742 0.3268 -0.5323 0.1538 +24127TIP3 H127773 1.223 7.912 22.811 0.8113 0.7433 1.0132 +24127TIP3 H227774 1.098 7.941 22.730 0.2279 -0.7830 1.3487 +24128TIP3 OH227775 4.135 7.261 22.503 0.0977 -0.3085 0.0678 +24128TIP3 H127776 4.217 7.216 22.483 -0.2168 -0.5928 -0.6312 +24128TIP3 H227777 4.079 7.193 22.540 0.3443 0.0019 1.0422 +24129TIP3 OH227778 6.002 1.929 12.993 -0.0071 -0.1711 0.3292 +24129TIP3 H127779 5.986 1.999 12.930 -1.2143 1.3468 2.1973 +24129TIP3 H227780 5.927 1.933 13.052 0.8746 -1.7699 1.6248 +24130TIP3 OH227781 2.667 11.294 3.605 0.2014 0.1637 0.3400 +24130TIP3 H127782 2.610 11.308 3.529 0.3882 -0.7614 0.0171 +24130TIP3 H227783 2.703 11.381 3.624 1.3582 0.1956 -1.6132 +24131TIP3 OH227784 2.884 3.441 20.760 -0.2147 -0.3608 -0.1991 +24131TIP3 H127785 2.832 3.506 20.713 0.4930 0.0495 -0.4290 +24131TIP3 H227786 2.831 3.420 20.838 0.0775 1.4038 0.5203 +24132TIP3 OH227787 8.636 8.278 20.844 0.2313 -0.8436 0.1959 +24132TIP3 H127788 8.585 8.198 20.861 -2.1223 0.7686 1.3719 +24132TIP3 H227789 8.620 8.297 20.752 0.6770 -1.6162 -0.0516 +24133TIP3 OH227790 2.140 5.733 10.504 -0.8814 -0.2080 -0.1130 +24133TIP3 H127791 2.134 5.817 10.549 -0.5025 -0.1753 -0.1222 +24133TIP3 H227792 2.189 5.677 10.565 0.2644 0.0454 -0.7785 +24134TIP3 OH227793 0.598 1.765 20.412 0.9751 -0.0294 -0.0468 +24134TIP3 H127794 0.614 1.708 20.337 0.6077 -2.0120 1.3163 +24134TIP3 H227795 0.516 1.733 20.450 1.5673 0.4004 1.6768 +24135TIP3 OH227796 6.169 5.089 20.961 0.5363 -0.9012 -0.3299 +24135TIP3 H127797 6.184 5.179 20.990 2.6327 -1.0040 -0.8750 +24135TIP3 H227798 6.108 5.052 21.024 0.4374 0.6026 0.4860 +24136TIP3 OH227799 5.257 9.319 3.905 0.0893 0.0879 -0.0348 +24136TIP3 H127800 5.195 9.392 3.901 -0.7222 -0.5939 -0.1692 +24136TIP3 H227801 5.342 9.358 3.885 -0.1628 1.1952 0.9901 +24137TIP3 OH227802 0.183 3.386 1.862 -0.8599 0.0235 0.5972 +24137TIP3 H127803 0.177 3.428 1.947 -0.4809 0.2847 0.4998 +24137TIP3 H227804 0.099 3.404 1.820 -1.2668 -0.5857 1.1239 +24138TIP3 OH227805 10.345 8.905 12.984 -0.5893 0.1288 -0.1887 +24138TIP3 H127806 10.322 8.870 12.898 -0.5358 -1.4058 0.3807 +24138TIP3 H227807 10.287 8.980 12.996 -0.0797 0.8469 -1.8595 +24139TIP3 OH227808 10.110 1.793 22.756 0.3390 -0.6342 0.8487 +24139TIP3 H127809 10.158 1.876 22.763 -0.0785 -0.2710 -0.3073 +24139TIP3 H227810 10.051 1.793 22.831 -0.4141 0.6372 0.2810 +24140TIP3 OH227811 11.030 8.190 21.297 0.3052 0.3881 -0.1260 +24140TIP3 H127812 10.952 8.218 21.248 1.7504 1.0922 -2.1581 +24140TIP3 H227813 11.058 8.109 21.253 0.4029 -0.1872 0.9654 +24141TIP3 OH227814 6.821 4.598 3.786 -0.7233 -0.6586 1.2955 +24141TIP3 H127815 6.818 4.685 3.825 -1.8499 0.0614 -0.2901 +24141TIP3 H227816 6.858 4.542 3.854 -1.8301 0.6811 3.0552 +24142TIP3 OH227817 7.439 2.845 2.062 0.2198 -0.0313 0.1699 +24142TIP3 H127818 7.446 2.933 2.098 -1.2444 0.8145 -1.4046 +24142TIP3 H227819 7.529 2.817 2.047 0.7680 0.4935 2.2239 +24143TIP3 OH227820 7.456 6.003 15.002 0.3184 0.4189 -0.7666 +24143TIP3 H127821 7.466 5.979 15.095 1.2651 3.0517 -0.1012 +24143TIP3 H227822 7.379 5.953 14.973 0.0764 -0.5907 1.3795 +24144TIP3 OH227823 4.484 0.438 3.254 -0.4300 0.1057 0.0210 +24144TIP3 H127824 4.433 0.380 3.310 0.4602 -0.8503 -0.1156 +24144TIP3 H227825 4.497 0.388 3.173 -0.3873 0.8520 -0.4488 +24145TIP3 OH227826 9.981 9.799 14.132 0.2728 -0.7324 -0.2154 +24145TIP3 H127827 9.955 9.776 14.221 2.9578 -2.0150 0.3329 +24145TIP3 H227828 10.027 9.722 14.099 1.4729 0.5713 -1.8111 +24146TIP3 OH227829 2.568 6.812 21.496 -0.1942 0.7452 0.1804 +24146TIP3 H127830 2.540 6.851 21.580 -0.4866 2.0691 -0.4946 +24146TIP3 H227831 2.557 6.718 21.508 2.0363 0.6634 2.4538 +24147TIP3 OH227832 4.202 7.026 20.163 0.5140 -0.0107 -0.5971 +24147TIP3 H127833 4.296 7.010 20.161 0.1751 -2.2866 -1.0257 +24147TIP3 H227834 4.183 7.069 20.080 1.1830 0.6910 -0.4008 +24148TIP3 OH227835 2.416 5.924 1.378 0.1745 0.2099 -0.0884 +24148TIP3 H127836 2.323 5.925 1.399 0.3176 0.2619 0.5688 +24148TIP3 H227837 2.456 5.873 1.449 0.6942 0.4966 -0.1683 +24149TIP3 OH227838 4.525 1.142 16.263 -0.4092 0.4853 0.1255 +24149TIP3 H127839 4.436 1.122 16.233 -1.1665 1.9236 1.2709 +24149TIP3 H227840 4.547 1.070 16.322 -0.4643 -0.3153 -0.8106 +24150TIP3 OH227841 2.092 5.866 14.764 -0.0800 -0.0801 0.2263 +24150TIP3 H127842 2.037 5.824 14.830 0.7982 0.6941 1.5092 +24150TIP3 H227843 2.097 5.957 14.792 3.5634 -0.4882 1.5109 +24151TIP3 OH227844 1.943 5.427 20.019 -0.0891 -0.9174 -0.4783 +24151TIP3 H127845 1.880 5.420 19.947 0.1579 -1.7744 -0.6229 +24151TIP3 H227846 1.889 5.444 20.096 -0.2725 1.1758 -1.0130 +24152TIP3 OH227847 7.431 2.959 0.184 -0.2398 -0.0506 0.3737 +24152TIP3 H127848 7.458 2.989 0.098 1.1123 -0.4565 0.6344 +24152TIP3 H227849 7.357 2.900 0.168 0.6947 -0.9831 -0.5962 +24153TIP3 OH227850 8.982 2.412 12.786 0.8934 -0.2363 0.0488 +24153TIP3 H127851 8.996 2.355 12.711 -2.3828 -0.6144 -0.4330 +24153TIP3 H227852 8.970 2.352 12.860 0.3594 -0.0665 0.1064 +24154TIP3 OH227853 10.562 3.286 3.317 -0.4079 0.0764 -0.0032 +24154TIP3 H127854 10.518 3.349 3.260 -0.0810 0.5994 0.3172 +24154TIP3 H227855 10.509 3.285 3.397 -0.0678 0.3948 0.2230 +24155TIP3 OH227856 4.177 8.829 1.862 -0.2573 0.1546 0.0256 +24155TIP3 H127857 4.129 8.763 1.813 -0.1316 0.4751 -0.5353 +24155TIP3 H227858 4.133 8.833 1.947 -0.6484 -0.2028 -0.1585 +24156TIP3 OH227859 1.384 8.602 20.845 -0.1156 -0.2530 0.1809 +24156TIP3 H127860 1.400 8.607 20.751 0.8520 -1.0697 0.2795 +24156TIP3 H227861 1.430 8.677 20.882 0.5056 -0.5876 0.1043 +24157TIP3 OH227862 3.376 6.396 1.139 -0.0869 0.1242 -0.3351 +24157TIP3 H127863 3.385 6.311 1.096 -0.5048 0.4239 -1.0379 +24157TIP3 H227864 3.438 6.393 1.212 -0.8523 -1.1811 0.2972 +24158TIP3 OH227865 2.707 7.069 9.551 0.1594 -0.4214 0.2248 +24158TIP3 H127866 2.773 7.034 9.611 0.6133 -0.8026 -0.4773 +24158TIP3 H227867 2.733 7.035 9.465 -0.3657 0.2667 -0.2141 +24159TIP3 OH227868 6.906 7.500 23.277 -0.3449 0.1361 0.2516 +24159TIP3 H127869 6.900 7.488 23.372 -0.4551 0.6891 0.3193 +24159TIP3 H227870 6.852 7.577 23.260 -1.2545 -0.6340 -0.4124 +24160TIP3 OH227871 7.849 6.079 1.158 -0.4718 -0.4850 -0.7138 +24160TIP3 H127872 7.942 6.057 1.157 -0.2760 0.1184 0.7955 +24160TIP3 H227873 7.804 5.995 1.151 0.2094 -0.8680 -0.5480 +24161TIP3 OH227874 5.266 1.659 9.520 0.5239 -0.0804 0.1526 +24161TIP3 H127875 5.308 1.646 9.605 0.9686 1.1353 0.1362 +24161TIP3 H227876 5.172 1.655 9.539 0.6148 -1.1227 0.4640 +24162TIP3 OH227877 4.522 8.172 11.788 -0.8654 -0.3786 -0.0784 +24162TIP3 H127878 4.455 8.148 11.724 -0.3312 -0.6899 -0.5355 +24162TIP3 H227879 4.604 8.142 11.748 -0.5830 -1.1433 1.0267 +24163TIP3 OH227880 2.037 9.410 23.424 -0.5991 -0.1996 0.6272 +24163TIP3 H127881 2.082 9.351 23.485 0.6213 -0.7478 -0.7242 +24163TIP3 H227882 1.945 9.385 23.431 -0.1712 -2.0557 0.3793 +24164TIP3 OH227883 0.859 1.894 21.872 -0.1108 -0.9008 0.0675 +24164TIP3 H127884 0.868 1.972 21.816 0.4922 -0.8428 0.2427 +24164TIP3 H227885 0.925 1.905 21.940 0.1799 -1.7086 -0.0688 +24165TIP3 OH227886 10.540 5.606 2.279 0.3151 0.1477 -0.1765 +24165TIP3 H127887 10.629 5.620 2.311 0.4068 0.4171 -0.5495 +24165TIP3 H227888 10.551 5.553 2.200 0.0723 -0.7256 0.3631 +24166TIP3 OH227889 2.701 2.264 21.443 0.6872 0.5148 -0.3155 +24166TIP3 H127890 2.756 2.187 21.429 1.8220 1.1002 0.7323 +24166TIP3 H227891 2.667 2.285 21.357 -1.4037 -2.3889 -0.3742 +24167TIP3 OH227892 3.443 6.369 23.136 -0.3866 0.5540 0.9982 +24167TIP3 H127893 3.507 6.301 23.115 -0.6323 0.8788 -0.9035 +24167TIP3 H227894 3.473 6.447 23.090 -1.3530 1.1147 1.2884 +24168TIP3 OH227895 7.829 1.048 10.714 0.1451 -0.2185 -0.2609 +24168TIP3 H127896 7.911 1.089 10.744 1.6104 -1.8042 -1.8424 +24168TIP3 H227897 7.761 1.111 10.736 1.6725 0.7971 1.8926 +24169TIP3 OH227898 3.427 3.944 22.632 -0.0208 0.0540 -0.4644 +24169TIP3 H127899 3.479 4.003 22.578 0.9084 -0.2558 0.0843 +24169TIP3 H227900 3.429 3.860 22.585 0.6965 -0.1861 -0.0134 +24170TIP3 OH227901 0.440 8.998 15.480 0.7991 0.2274 -0.0098 +24170TIP3 H127902 0.476 9.063 15.541 0.9773 -0.8332 1.0527 +24170TIP3 H227903 0.441 8.916 15.530 -2.1209 -0.0584 -0.2809 +24171TIP3 OH227904 5.192 7.443 19.744 -0.2975 -0.3228 0.2489 +24171TIP3 H127905 5.111 7.394 19.759 -0.1237 -0.9230 -0.6948 +24171TIP3 H227906 5.165 7.524 19.702 -0.3477 -0.9819 -1.0438 +24172TIP3 OH227907 1.912 11.554 15.208 -0.2289 -0.0776 0.5933 +24172TIP3 H127908 1.887 11.642 15.235 -1.9641 -0.6789 1.0853 +24172TIP3 H227909 1.859 11.496 15.262 -0.7747 -1.3996 -1.2520 +24173TIP3 OH227910 2.418 5.238 2.844 -0.2853 0.3964 0.1750 +24173TIP3 H127911 2.356 5.191 2.788 1.2007 -2.0706 0.4342 +24173TIP3 H227912 2.420 5.326 2.809 -3.6808 0.5294 -0.0002 +24174TIP3 OH227913 8.497 6.622 3.766 0.4345 -0.4718 -0.1646 +24174TIP3 H127914 8.436 6.608 3.839 0.8712 0.4590 0.3878 +24174TIP3 H227915 8.577 6.577 3.794 0.2112 -1.1601 -0.6159 +24175TIP3 OH227916 4.436 10.705 1.645 0.7056 -0.5481 -0.2601 +24175TIP3 H127917 4.500 10.775 1.662 -0.1547 -0.1737 1.5785 +24175TIP3 H227918 4.440 10.694 1.550 2.9083 0.0180 -0.3067 +24176TIP3 OH227919 4.779 4.088 10.180 -0.1112 0.0482 -1.1132 +24176TIP3 H127920 4.864 4.043 10.184 0.8213 1.7629 1.6432 +24176TIP3 H227921 4.778 4.130 10.094 0.3858 -2.4568 -2.4545 +24177TIP3 OH227922 0.927 8.143 2.529 0.7305 0.3226 0.0919 +24177TIP3 H127923 1.010 8.166 2.572 0.5861 0.3495 0.3561 +24177TIP3 H227924 0.918 8.208 2.460 -0.3879 2.0024 1.7148 +24178TIP3 OH227925 11.633 9.432 8.458 -0.0792 -0.2181 -0.2890 +24178TIP3 H127926 11.585 9.487 8.396 -1.0558 -0.0329 0.6013 +24178TIP3 H227927 11.685 9.493 8.510 0.2832 -0.3198 -0.5257 +24179TIP3 OH227928 5.016 5.626 20.141 0.1950 0.1529 -0.1190 +24179TIP3 H127929 5.079 5.573 20.190 -0.9981 -1.7928 -0.5839 +24179TIP3 H227930 5.009 5.582 20.056 -1.4942 0.5592 -0.2149 +24180TIP3 OH227931 7.808 10.939 14.332 -1.0615 -0.2528 0.3148 +24180TIP3 H127932 7.816 11.031 14.308 0.6914 -0.0795 1.4029 +24180TIP3 H227933 7.722 10.932 14.373 -1.2172 0.8946 0.2091 +24181TIP3 OH227934 8.594 1.003 1.419 -0.1379 -0.8231 -0.1191 +24181TIP3 H127935 8.517 0.984 1.471 0.3684 -0.8381 0.6383 +24181TIP3 H227936 8.651 0.928 1.432 0.2126 -0.5883 -0.2733 +24182TIP3 OH227937 6.883 5.783 23.143 0.1579 -0.1956 -0.1169 +24182TIP3 H127938 6.875 5.694 23.176 0.3216 -0.4011 -0.6136 +24182TIP3 H227939 6.952 5.823 23.196 -1.3017 0.3084 1.5040 +24183TIP3 OH227940 7.541 11.634 0.666 0.7454 0.0890 -0.3884 +24183TIP3 H127941 7.526 11.713 0.717 0.6949 -1.3672 1.9830 +24183TIP3 H227942 7.453 11.598 0.651 0.8818 -0.6992 0.5852 +24184TIP3 OH227943 6.767 10.980 0.885 0.0365 -0.0792 0.0547 +24184TIP3 H127944 6.698 10.917 0.906 0.1661 -0.7852 -1.5050 +24184TIP3 H227945 6.837 10.961 0.949 -0.6841 -0.2147 0.8183 +24185TIP3 OH227946 2.924 9.394 20.302 -0.2198 0.1481 -0.1813 +24185TIP3 H127947 2.868 9.400 20.225 -0.1835 0.6274 -0.1732 +24185TIP3 H227948 2.941 9.485 20.327 0.8665 0.0115 -0.4013 +24186TIP3 OH227949 3.889 0.495 21.809 -0.5577 0.3532 -0.5553 +24186TIP3 H127950 3.967 0.454 21.845 -0.1141 -1.6587 -3.4092 +24186TIP3 H227951 3.822 0.482 21.876 0.7233 -1.0095 0.5324 +24187TIP3 OH227952 1.666 4.542 2.496 -0.4408 0.1065 -0.0973 +24187TIP3 H127953 1.717 4.612 2.454 -1.7581 0.4446 -1.2103 +24187TIP3 H227954 1.606 4.588 2.555 -0.7497 -0.1375 -0.2175 +24188TIP3 OH227955 5.164 1.898 21.842 0.1223 0.0774 0.4703 +24188TIP3 H127956 5.095 1.962 21.857 -1.2389 -1.6740 2.2200 +24188TIP3 H227957 5.164 1.884 21.747 -0.6403 1.4492 0.2446 +24189TIP3 OH227958 6.360 3.723 23.434 -0.5207 -0.7046 -0.1284 +24189TIP3 H127959 6.437 3.667 23.446 -1.6796 -2.7450 -1.5369 +24189TIP3 H227960 6.387 3.786 23.368 0.4365 -0.3206 0.5934 +24190TIP3 OH227961 3.887 0.061 3.347 -0.5686 -0.4928 0.3590 +24190TIP3 H127962 3.975 0.094 3.364 -0.9572 1.6304 -1.3056 +24190TIP3 H227963 3.846 0.054 3.433 0.4769 0.7383 0.9758 +24191TIP3 OH227964 10.652 0.882 23.541 -0.9904 -0.3478 -0.1948 +24191TIP3 H127965 10.653 0.914 23.631 3.4275 -0.1702 -0.0671 +24191TIP3 H227966 10.691 0.954 23.490 -0.0737 -1.7690 -1.5873 +24192TIP3 OH227967 10.597 8.563 2.216 -0.0391 -0.2848 0.5501 +24192TIP3 H127968 10.569 8.587 2.128 -1.0483 0.2596 0.9997 +24192TIP3 H227969 10.538 8.492 2.241 -0.3851 0.2043 1.1397 +24193TIP3 OH227970 5.465 6.568 2.262 0.0769 0.3917 -0.5283 +24193TIP3 H127971 5.526 6.604 2.197 -0.5556 -1.1168 -2.0415 +24193TIP3 H227972 5.505 6.485 2.289 -0.6017 0.0928 -0.4303 +24194TIP3 OH227973 3.343 5.438 10.974 -0.0775 0.2410 -0.2784 +24194TIP3 H127974 3.259 5.408 11.008 0.0862 -1.4623 -1.2200 +24194TIP3 H227975 3.390 5.471 11.050 -1.6313 1.3552 0.2371 +24195TIP3 OH227976 10.488 1.155 11.634 0.4379 -0.1216 -0.1880 +24195TIP3 H127977 10.407 1.123 11.674 -0.4647 0.0868 -1.7361 +24195TIP3 H227978 10.521 1.080 11.584 0.0379 0.3903 -1.2535 +24196TIP3 OH227979 1.053 4.207 3.397 0.7213 0.5384 0.2499 +24196TIP3 H127980 1.027 4.299 3.388 0.5541 0.3952 -0.9837 +24196TIP3 H227981 0.973 4.158 3.379 0.8447 0.1440 0.7618 +24197TIP3 OH227982 2.206 4.294 1.701 0.3031 0.1417 0.5242 +24197TIP3 H127983 2.292 4.335 1.714 -0.3092 1.1959 1.4534 +24197TIP3 H227984 2.208 4.262 1.611 1.8914 -0.4186 0.7295 +24198TIP3 OH227985 2.112 7.437 21.945 0.4508 0.1618 0.5181 +24198TIP3 H127986 2.077 7.424 22.033 -0.1525 -1.5149 0.0746 +24198TIP3 H227987 2.199 7.474 21.958 0.4491 -0.2765 1.8200 +24199TIP3 OH227988 3.711 5.072 0.867 -0.3939 -0.6185 0.1966 +24199TIP3 H127989 3.625 5.042 0.895 -1.0934 1.1057 0.0128 +24199TIP3 H227990 3.698 5.104 0.778 -0.0022 1.2366 0.7504 +24200TIP3 OH227991 9.972 5.270 3.532 0.4576 -0.8143 0.2415 +24200TIP3 H127992 10.021 5.319 3.598 1.7507 -1.9796 0.2063 +24200TIP3 H227993 10.040 5.231 3.477 -0.4912 1.7850 -3.1314 +24201TIP3 OH227994 8.930 7.891 19.233 -0.0269 -0.9069 -0.3317 +24201TIP3 H127995 8.878 7.819 19.269 1.0743 -1.1220 0.9299 +24201TIP3 H227996 8.955 7.861 19.146 -1.6135 -0.9779 -0.7849 +24202TIP3 OH227997 7.376 10.926 2.096 -0.2099 0.2293 0.3725 +24202TIP3 H127998 7.359 11.010 2.052 1.4691 0.5548 0.2736 +24202TIP3 H227999 7.467 10.905 2.072 -1.0238 -2.3563 -0.8029 +24203TIP3 OH228000 5.253 3.580 22.770 -0.1171 0.2254 -0.4219 +24203TIP3 H128001 5.199 3.654 22.797 0.0293 0.4483 -0.7397 +24203TIP3 H228002 5.200 3.503 22.791 -0.3790 0.4288 -0.3371 +24204TIP3 OH228003 0.685 5.799 2.410 0.4441 0.6252 0.0722 +24204TIP3 H128004 0.624 5.771 2.342 0.6402 -1.1779 0.6028 +24204TIP3 H228005 0.765 5.823 2.362 -0.1328 1.4929 -0.4880 +24205TIP3 OH228006 4.595 1.782 12.990 -0.2871 0.1379 -0.0500 +24205TIP3 H128007 4.509 1.773 12.949 -0.3228 0.0192 0.0512 +24205TIP3 H228008 4.625 1.870 12.964 -1.1714 0.8754 1.3158 +24206TIP3 OH228009 3.906 8.114 10.528 0.2328 -0.9129 0.1638 +24206TIP3 H128010 3.970 8.089 10.462 0.8102 -0.3253 0.4835 +24206TIP3 H228011 3.957 8.162 10.594 -0.6914 0.4082 -0.0518 +24207TIP3 OH228012 4.394 3.720 4.069 0.1726 0.0150 0.1388 +24207TIP3 H128013 4.428 3.703 4.156 0.5532 -0.8271 -0.1661 +24207TIP3 H228014 4.463 3.770 4.025 1.5502 -2.5535 -0.8159 +24208TIP3 OH228015 1.246 6.848 23.469 -0.3615 -0.3328 0.8780 +24208TIP3 H128016 1.300 6.912 23.422 -0.1534 0.4091 2.0736 +24208TIP3 H228017 1.205 6.796 23.400 0.7264 0.0408 -0.0979 +24209TIP3 OH228018 10.075 7.613 3.059 -0.0224 0.0252 -0.4393 +24209TIP3 H128019 10.096 7.521 3.042 0.2324 -0.0746 0.3609 +24209TIP3 H228020 10.128 7.636 3.135 -2.4996 -0.1364 1.4656 +24210TIP3 OH228021 2.370 5.383 21.277 0.0523 0.1966 -0.2247 +24210TIP3 H128022 2.325 5.395 21.360 0.9860 1.0755 0.1716 +24210TIP3 H228023 2.440 5.448 21.277 -0.3538 0.7029 -2.0118 +24211TIP3 OH228024 0.257 3.259 10.544 -0.3372 0.1865 -0.0212 +24211TIP3 H128025 0.201 3.190 10.580 -1.3621 0.8209 -0.3610 +24211TIP3 H228026 0.197 3.329 10.521 0.2710 -0.0604 -2.7341 +24212TIP3 OH228027 11.184 7.161 19.896 0.1133 -0.4681 0.1165 +24212TIP3 H128028 11.232 7.201 19.824 -0.0312 0.1609 0.3677 +24212TIP3 H228029 11.131 7.232 19.933 -3.0448 -1.6223 -1.7798 +24213TIP3 OH228030 8.875 7.206 1.752 -0.4290 0.5480 0.0356 +24213TIP3 H128031 8.886 7.217 1.657 0.0628 0.4656 0.0772 +24213TIP3 H228032 8.816 7.131 1.760 0.0513 0.1311 -0.2074 +24214TIP3 OH228033 9.395 3.517 1.831 0.4105 0.8406 -0.4193 +24214TIP3 H128034 9.462 3.454 1.860 -1.4464 -1.0381 0.0118 +24214TIP3 H228035 9.436 3.563 1.758 1.7113 -1.2107 -1.0843 +24215TIP3 OH228036 7.570 4.965 0.471 0.0367 -0.2673 0.2881 +24215TIP3 H128037 7.656 5.007 0.475 -0.2452 0.2492 3.5939 +24215TIP3 H228038 7.508 5.038 0.477 -0.6184 -0.7562 -0.4020 +24216TIP3 OH228039 6.505 6.903 1.544 -0.2810 -0.1908 0.0388 +24216TIP3 H128040 6.473 6.994 1.544 -0.6051 -0.2955 1.1456 +24216TIP3 H228041 6.503 6.878 1.452 -0.7686 0.7309 -0.2197 +24217TIP3 OH228042 6.656 1.894 3.879 -0.2496 -0.8541 0.2120 +24217TIP3 H128043 6.683 1.847 3.958 -1.6390 -1.1435 0.5421 +24217TIP3 H228044 6.697 1.980 3.887 -0.6967 -0.7388 1.4624 +24218TIP3 OH228045 5.505 9.252 21.670 0.0891 -0.1378 -0.1552 +24218TIP3 H128046 5.427 9.295 21.703 -0.7604 -1.2272 -0.6894 +24218TIP3 H228047 5.566 9.253 21.744 0.3549 2.4278 -0.2895 +24219TIP3 OH228048 4.869 11.628 20.850 -0.0153 0.0932 0.7512 +24219TIP3 H128049 4.861 11.717 20.816 -0.7371 -1.1188 -2.6108 +24219TIP3 H228050 4.780 11.604 20.875 -0.0811 -0.1330 0.3182 +24220TIP3 OH228051 8.638 0.188 23.188 -0.0572 0.4552 -0.3253 +24220TIP3 H128052 8.571 0.213 23.125 -0.2180 -0.2986 -0.4654 +24220TIP3 H228053 8.670 0.104 23.156 -1.4937 -0.9272 1.6236 +24221TIP3 OH228054 4.530 7.167 10.045 0.2464 0.5149 -0.0121 +24221TIP3 H128055 4.540 7.077 10.077 -2.0459 0.3591 0.3964 +24221TIP3 H228056 4.512 7.158 9.952 1.1567 0.6475 -0.2136 +24222TIP3 OH228057 11.582 3.865 21.672 0.4473 0.2352 -0.2989 +24222TIP3 H128058 11.645 3.892 21.605 1.2174 0.0686 0.3355 +24222TIP3 H228059 11.636 3.831 21.744 -0.4383 -1.9986 -0.6107 +24223TIP3 OH228060 1.487 9.822 20.728 -0.3883 0.2484 0.3912 +24223TIP3 H128061 1.550 9.779 20.670 -0.8655 0.6503 -0.4512 +24223TIP3 H228062 1.539 9.854 20.801 0.6680 1.8996 -1.0099 +24224TIP3 OH228063 4.722 3.934 21.446 -0.2534 0.1792 0.2518 +24224TIP3 H128064 4.646 3.993 21.442 -0.8772 -0.3385 2.8189 +24224TIP3 H228065 4.797 3.993 21.446 -0.8576 1.0860 2.6173 +24225TIP3 OH228066 9.181 8.279 21.208 -0.4600 0.6376 -0.2810 +24225TIP3 H128067 9.195 8.335 21.132 3.1445 0.9836 0.4701 +24225TIP3 H228068 9.269 8.259 21.240 -1.7593 -1.3857 2.4639 +24226TIP3 OH228069 3.419 5.998 1.665 0.0260 0.0492 -0.4570 +24226TIP3 H128070 3.341 6.034 1.708 -0.7859 -2.0717 0.0075 +24226TIP3 H228071 3.489 6.059 1.687 -1.2963 1.5214 -0.0880 +24227TIP3 OH228072 0.419 9.699 2.111 0.0931 -0.3081 -0.2855 +24227TIP3 H128073 0.405 9.793 2.097 -1.8305 -0.5227 0.0445 +24227TIP3 H228074 0.397 9.659 2.027 -0.8034 -0.6134 0.0896 +24228TIP3 OH228075 5.164 5.287 19.398 -0.0139 0.1187 0.0285 +24228TIP3 H128076 5.194 5.223 19.334 0.9783 1.7046 -1.1639 +24228TIP3 H228077 5.074 5.307 19.372 0.5049 1.0334 -1.1559 +24229TIP3 OH228078 0.215 2.006 21.293 0.1781 0.7527 0.6027 +24229TIP3 H128079 0.125 2.024 21.264 0.1656 0.4451 0.4405 +24229TIP3 H228080 0.256 1.962 21.218 -0.0558 -0.6779 1.2724 +24230TIP3 OH228081 0.562 0.205 2.946 -0.1501 0.1168 -0.3582 +24230TIP3 H128082 0.581 0.111 2.945 -0.2184 0.1006 -0.2235 +24230TIP3 H228083 0.475 0.213 2.908 -0.4951 0.0393 0.3943 +24231TIP3 OH228084 11.098 1.238 21.092 -0.2728 -0.4718 -0.2383 +24231TIP3 H128085 11.173 1.216 21.037 1.4030 0.5650 1.5423 +24231TIP3 H228086 11.085 1.331 21.078 -0.2498 -0.3349 0.6082 +24232TIP3 OH228087 7.892 2.109 0.086 0.3922 -0.0722 0.1632 +24232TIP3 H128088 7.922 2.159 0.162 0.6380 -0.1836 0.1415 +24232TIP3 H228089 7.796 2.112 0.091 0.2657 2.8657 -1.4177 +24233TIP3 OH228090 2.670 3.073 23.325 -0.2588 -0.2250 0.2682 +24233TIP3 H128091 2.580 3.078 23.356 -0.4065 -1.6351 0.1272 +24233TIP3 H228092 2.714 3.147 23.366 -1.2158 -0.1836 1.2511 +24234TIP3 OH228093 3.340 3.385 20.541 0.5283 0.9913 -0.0138 +24234TIP3 H128094 3.269 3.415 20.597 0.9328 -0.4776 1.3386 +24234TIP3 H228095 3.418 3.428 20.575 0.5763 1.1413 -0.3083 +24235TIP3 OH228096 2.749 2.441 2.513 -0.5484 0.1279 0.0168 +24235TIP3 H128097 2.676 2.464 2.455 1.2126 4.7269 -0.8064 +24235TIP3 H228098 2.816 2.405 2.455 -0.4439 0.3704 -0.0120 +24236TIP3 OH228099 0.982 5.370 22.411 -0.2392 -0.5027 -0.4997 +24236TIP3 H128100 1.021 5.356 22.498 -0.3154 -1.0139 -0.5487 +24236TIP3 H228101 1.045 5.425 22.365 -1.3578 2.0528 0.7633 +24237TIP3 OH228102 1.224 2.513 4.310 -0.0139 -0.1092 0.9321 +24237TIP3 H128103 1.284 2.537 4.381 -0.6864 -0.9158 1.8144 +24237TIP3 H228104 1.174 2.593 4.292 -0.6123 -0.1777 2.1810 +24238TIP3 OH228105 10.443 8.290 3.537 0.2137 -0.2577 -0.3343 +24238TIP3 H128106 10.536 8.278 3.520 0.3516 -1.0868 0.8712 +24238TIP3 H228107 10.411 8.342 3.463 1.6952 0.3335 -0.5854 +24239TIP3 OH228108 3.178 5.246 22.238 0.1399 0.0792 0.0726 +24239TIP3 H128109 3.260 5.294 22.229 -0.0499 0.4775 0.4122 +24239TIP3 H228110 3.196 5.179 22.304 0.2323 0.0833 0.0503 +24240TIP3 OH228111 4.360 0.151 21.584 0.8093 0.2808 0.5140 +24240TIP3 H128112 4.302 0.128 21.656 1.6263 1.6257 1.6565 +24240TIP3 H228113 4.411 0.071 21.568 -0.6978 -0.6382 0.0700 +24241TIP3 OH228114 3.103 8.255 20.603 0.4139 0.0364 -0.0624 +24241TIP3 H128115 3.148 8.210 20.532 -1.6756 -0.3933 -1.1813 +24241TIP3 H228116 3.079 8.185 20.664 1.1373 0.2518 0.4837 +24242TIP3 OH228117 4.614 1.735 12.596 -0.1701 0.3273 -0.0909 +24242TIP3 H128118 4.526 1.705 12.618 -0.2188 0.5365 0.0042 +24242TIP3 H228119 4.601 1.823 12.560 -0.2093 -0.4608 -2.0838 +24243TIP3 OH228120 10.763 3.872 0.358 -0.5057 0.2405 0.6734 +24243TIP3 H128121 10.838 3.838 0.309 -0.5643 -0.3112 0.9566 +24243TIP3 H228122 10.781 3.847 0.449 -1.4840 -0.7510 0.6255 +24244TIP3 OH228123 8.508 4.103 0.153 0.1467 0.0962 -0.0411 +24244TIP3 H128124 8.440 4.038 0.140 0.4198 -0.1170 -0.4095 +24244TIP3 H228125 8.533 4.131 0.065 2.8150 -2.2042 -0.1622 +24245TIP3 OH228126 5.402 1.725 2.252 0.1991 0.0280 -0.1973 +24245TIP3 H128127 5.313 1.749 2.225 0.4389 1.3139 0.1049 +24245TIP3 H228128 5.389 1.676 2.333 -0.3466 -1.6683 -1.2316 +24246TIP3 OH228129 5.978 9.564 19.477 0.2277 0.1187 0.5291 +24246TIP3 H128130 6.050 9.529 19.425 1.1823 2.4997 0.1545 +24246TIP3 H228131 6.008 9.556 19.568 -0.1735 -1.2750 0.5588 +24247TIP3 OH228132 5.950 8.982 15.736 0.1516 0.1668 0.1507 +24247TIP3 H128133 5.971 8.936 15.655 -2.9005 -1.5882 0.2033 +24247TIP3 H228134 6.013 8.949 15.800 0.8906 -0.4595 -0.8743 +24248TIP3 OH228135 0.150 9.024 1.636 0.0493 0.5387 0.2400 +24248TIP3 H128136 0.135 9.074 1.716 1.4492 1.0541 0.2027 +24248TIP3 H228137 0.215 9.075 1.588 -0.1262 -0.2161 -0.8249 +24249TIP3 OH228138 5.494 8.065 9.901 -0.3061 -0.0741 0.4539 +24249TIP3 H128139 5.450 8.087 9.819 -3.0348 0.7964 2.0285 +24249TIP3 H228140 5.465 8.132 9.963 -2.9891 -3.6485 3.5574 +24250TIP3 OH228141 5.594 10.027 23.080 -0.2406 0.9937 -0.1015 +24250TIP3 H128142 5.632 9.989 23.159 -1.2555 0.8128 0.3152 +24250TIP3 H228143 5.668 10.068 23.035 1.1717 -2.2296 -1.0512 +24251TIP3 OH228144 4.010 5.715 3.193 -0.0568 -0.1576 -0.2247 +24251TIP3 H128145 4.033 5.732 3.102 -0.4943 -1.6498 -0.6428 +24251TIP3 H228146 4.089 5.736 3.243 0.6669 -0.7267 -1.1115 +24252TIP3 OH228147 5.790 1.790 2.102 -1.0968 0.4388 0.4490 +24252TIP3 H128148 5.775 1.882 2.125 -0.5640 0.3441 1.1952 +24252TIP3 H228149 5.866 1.764 2.154 -0.6922 -0.1770 -0.4267 +24253TIP3 OH228150 4.411 8.774 8.806 0.5770 0.1015 0.1520 +24253TIP3 H128151 4.328 8.777 8.854 -0.2240 0.6122 -1.2121 +24253TIP3 H228152 4.393 8.819 8.724 2.4299 0.8760 0.1248 +24254TIP3 OH228153 2.332 3.666 19.546 0.3378 -0.5782 -0.0264 +24254TIP3 H128154 2.270 3.627 19.484 -1.3285 0.9971 0.5615 +24254TIP3 H228155 2.394 3.713 19.490 0.2326 -1.0739 -0.5794 +24255TIP3 OH228156 7.324 3.886 2.157 -0.0937 -0.2880 0.3448 +24255TIP3 H128157 7.234 3.855 2.144 -0.6031 1.0721 0.4044 +24255TIP3 H228158 7.361 3.891 2.068 0.0769 -1.2437 0.3534 +24256TIP3 OH228159 6.891 2.791 0.228 0.2762 0.3416 0.5686 +24256TIP3 H128160 6.835 2.804 0.151 -2.1131 0.0371 2.1370 +24256TIP3 H228161 6.900 2.696 0.235 1.0061 0.3854 0.3624 +24257TIP3 OH228162 4.654 9.571 23.434 0.5396 -0.2305 0.4267 +24257TIP3 H128163 4.661 9.488 23.481 0.1627 -0.3498 0.2746 +24257TIP3 H228164 4.562 9.576 23.407 0.7814 -0.2463 -0.4377 +24258TIP3 OH228165 6.491 11.444 22.365 0.3087 -0.4711 0.4530 +24258TIP3 H128166 6.460 11.499 22.438 0.8214 -2.4732 2.2768 +24258TIP3 H228167 6.415 11.390 22.343 -0.1017 0.6691 -1.1429 +24259TIP3 OH228168 7.878 6.532 21.557 0.8759 -0.3599 0.0885 +24259TIP3 H128169 7.879 6.619 21.597 -0.2989 -0.3886 0.2177 +24259TIP3 H228170 7.786 6.504 21.562 0.9136 -0.8848 -1.5352 +24260TIP3 OH228171 3.194 11.033 20.719 -0.0111 -0.4791 -0.0392 +24260TIP3 H128172 3.192 11.036 20.623 -1.0110 -3.1057 -0.1822 +24260TIP3 H228173 3.253 10.960 20.740 -0.4365 -0.4681 1.3109 +24261TIP3 OH228174 7.803 6.447 3.257 -0.2734 0.4111 -0.2130 +24261TIP3 H128175 7.894 6.440 3.227 0.5227 0.0291 2.0238 +24261TIP3 H228176 7.808 6.504 3.334 -1.6740 -0.7780 0.8117 +24262TIP3 OH228177 7.219 6.235 20.883 0.2347 0.2823 -0.3893 +24262TIP3 H128178 7.284 6.305 20.880 1.2620 -0.6258 -0.0487 +24262TIP3 H228179 7.135 6.280 20.878 0.8498 1.5930 0.5304 +24263TIP3 OH228180 6.988 10.749 23.240 0.0662 -0.1833 0.4438 +24263TIP3 H128181 7.036 10.787 23.167 -0.3155 -0.3669 0.0925 +24263TIP3 H228182 7.001 10.810 23.313 -0.5930 0.6553 -0.1289 +24264TIP3 OH228183 4.237 2.456 1.013 0.3894 -0.0657 -0.0279 +24264TIP3 H128184 4.216 2.522 0.947 -0.9059 0.4147 0.8306 +24264TIP3 H228185 4.156 2.407 1.024 0.2592 0.4993 1.9041 +24265TIP3 OH228186 4.111 5.432 22.323 -0.0779 0.1100 -0.3598 +24265TIP3 H128187 4.108 5.504 22.260 0.1813 -0.8320 -1.4897 +24265TIP3 H228188 4.202 5.404 22.323 -0.0357 0.2087 0.5851 +24266TIP3 OH228189 9.434 1.409 22.267 -0.2268 0.4526 0.1575 +24266TIP3 H128190 9.431 1.463 22.188 -0.3597 0.5677 0.2408 +24266TIP3 H228191 9.497 1.452 22.324 0.7432 -0.2644 -0.3438 +24267TIP3 OH228192 3.705 3.745 21.197 -0.7260 -0.1632 -0.1130 +24267TIP3 H128193 3.755 3.729 21.276 0.4078 0.0678 -0.7640 +24267TIP3 H228194 3.638 3.808 21.223 -1.4461 -1.3547 1.0432 +24268TIP3 OH228195 1.161 9.167 21.903 0.5870 -0.0302 0.5872 +24268TIP3 H128196 1.257 9.167 21.903 0.5933 0.0421 -0.0626 +24268TIP3 H228197 1.137 9.216 21.824 0.0137 0.1865 0.8935 +24269TIP3 OH228198 9.738 7.080 23.177 0.3356 -0.8983 -0.2120 +24269TIP3 H128199 9.644 7.081 23.193 0.6694 1.2481 2.2028 +24269TIP3 H228200 9.770 7.003 23.224 -0.2643 -2.2211 -1.8782 +24270TIP3 OH228201 8.762 10.809 23.264 -0.7948 0.0230 -0.5173 +24270TIP3 H128202 8.769 10.740 23.331 0.1685 -1.4108 -2.0061 +24270TIP3 H228203 8.727 10.884 23.311 0.6514 -0.6360 1.8003 +24271TIP3 OH228204 3.928 2.786 18.982 -0.1192 0.0890 -0.2179 +24271TIP3 H128205 3.919 2.705 18.931 -0.4698 -0.8808 1.3453 +24271TIP3 H228206 3.886 2.768 19.066 2.3761 0.8465 1.3156 +24272TIP3 OH228207 0.139 2.272 3.367 -0.7514 0.3376 -0.2403 +24272TIP3 H128208 0.196 2.326 3.311 -1.0455 0.9587 0.0465 +24272TIP3 H228209 0.113 2.331 3.438 -0.9070 -0.2546 0.1955 +24273TIP3 OH228210 2.978 10.307 20.606 0.0517 0.0102 0.2630 +24273TIP3 H128211 2.897 10.320 20.654 -2.2775 -0.4936 -3.1603 +24273TIP3 H228212 3.009 10.221 20.634 -0.5180 0.2445 1.6733 +24274TIP3 OH228213 4.553 6.278 2.485 0.4415 0.3183 0.8026 +24274TIP3 H128214 4.489 6.322 2.428 0.6979 1.8459 1.6493 +24274TIP3 H228215 4.528 6.305 2.574 2.4530 1.2652 1.1272 +24275TIP3 OH228216 7.125 1.680 2.876 0.3664 0.1135 0.0467 +24275TIP3 H128217 7.060 1.719 2.818 -0.9554 -0.4993 1.0793 +24275TIP3 H228218 7.194 1.747 2.882 -0.2534 0.8676 -0.8768 +24276TIP3 OH228219 9.317 9.851 22.489 0.0435 0.2654 -0.1849 +24276TIP3 H128220 9.266 9.798 22.429 2.0057 0.3586 -2.0329 +24276TIP3 H228221 9.336 9.793 22.563 1.8858 -1.6042 -2.0141 +24277TIP3 OH228222 11.523 0.510 2.928 0.2100 -0.1819 0.2294 +24277TIP3 H128223 11.611 0.501 2.891 0.0757 -1.2465 0.1271 +24277TIP3 H228224 11.535 0.564 3.006 0.5661 1.7270 -1.0917 +24278TIP3 OH228225 11.305 11.277 23.144 -0.1613 0.1446 -0.3992 +24278TIP3 H128226 11.398 11.256 23.152 -0.4678 -0.7775 1.1042 +24278TIP3 H228227 11.277 11.299 23.233 -1.0953 1.7838 -1.0416 +24279TIP3 OH228228 10.924 8.841 22.132 -0.5009 0.0811 -0.5010 +24279TIP3 H128229 10.989 8.851 22.201 -0.6947 0.4266 -0.3704 +24279TIP3 H228230 10.850 8.799 22.175 0.3041 -2.0325 -1.0389 +24280TIP3 OH228231 10.506 8.875 21.388 0.1903 0.5187 0.0503 +24280TIP3 H128232 10.462 8.800 21.428 0.0859 1.4406 1.7834 +24280TIP3 H228233 10.475 8.877 21.298 -2.0860 0.1789 0.7654 +24281TIP3 OH228234 0.993 8.850 0.321 0.4626 -0.2430 -0.7155 +24281TIP3 H128235 0.957 8.902 0.250 -0.1646 0.2024 -0.0805 +24281TIP3 H228236 0.918 8.806 0.359 0.7188 -0.0801 -0.0032 +24282TIP3 OH228237 10.006 2.190 0.859 0.3602 0.3699 -0.3774 +24282TIP3 H128238 9.929 2.161 0.811 0.6777 -1.3007 0.0581 +24282TIP3 H228239 10.079 2.146 0.814 0.7195 -0.7319 1.2172 +24283TIP3 OH228240 7.442 4.245 0.031 -0.5528 0.2228 0.0313 +24283TIP3 H128241 7.391 4.212 0.105 -1.2495 -0.2186 -0.6230 +24283TIP3 H228242 7.532 4.221 0.050 -0.3310 2.3037 1.9325 +24284TIP3 OH228243 4.879 7.975 20.814 0.3086 -0.1571 -0.1010 +24284TIP3 H128244 4.926 8.035 20.873 -2.4299 1.3196 0.7479 +24284TIP3 H228245 4.863 8.027 20.736 -0.7726 -0.2852 0.0290 +24285TIP3 OH228246 4.795 7.291 4.288 0.2074 -0.8410 0.9099 +24285TIP3 H128247 4.849 7.370 4.286 1.1394 -1.4666 -0.3477 +24285TIP3 H228248 4.802 7.259 4.378 -0.1528 0.4643 1.4254 +24286TIP3 OH228249 5.427 0.307 12.160 0.2369 -0.1953 0.4587 +24286TIP3 H128250 5.374 0.381 12.129 -0.2120 -0.4041 0.7290 +24286TIP3 H228251 5.386 0.230 12.121 -1.4093 -0.6675 2.8747 +24287TIP3 OH228252 8.954 3.506 2.996 0.5404 0.2264 -0.1701 +24287TIP3 H128253 8.932 3.518 3.089 -0.0114 -0.2985 -0.2259 +24287TIP3 H228254 9.044 3.473 2.997 -0.5091 -2.9202 0.3889 +24288TIP3 OH228255 6.570 7.237 22.131 0.4297 0.2684 -0.3896 +24288TIP3 H128256 6.544 7.290 22.056 1.0423 1.7974 0.4321 +24288TIP3 H228257 6.538 7.285 22.207 0.8914 -0.6083 0.3842 +24289TIP3 OH228258 2.415 6.251 20.837 -0.6922 -0.3207 -0.0446 +24289TIP3 H128259 2.424 6.224 20.929 -1.0364 0.1425 0.1267 +24289TIP3 H228260 2.432 6.171 20.787 1.3285 -0.1985 0.3509 +24290TIP3 OH228261 11.525 5.569 19.317 -0.3188 0.3132 0.8337 +24290TIP3 H128262 11.487 5.638 19.262 1.2402 0.1900 -0.4759 +24290TIP3 H228263 11.457 5.550 19.382 -2.4347 0.1709 -1.2863 +24291TIP3 OH228264 0.415 6.976 19.887 0.1180 -0.9284 -0.1879 +24291TIP3 H128265 0.350 6.911 19.916 -0.5200 -0.0575 0.3964 +24291TIP3 H228266 0.443 7.019 19.968 1.3336 -1.2020 -0.4549 +24292TIP3 OH228267 8.982 1.304 22.993 0.0615 0.3996 0.1613 +24292TIP3 H128268 8.999 1.373 23.057 -0.1934 -0.6836 1.4410 +24292TIP3 H228269 8.899 1.266 23.021 0.7554 -1.1623 0.1559 +24293TIP3 OH228270 9.550 5.599 21.514 0.9439 -0.2096 -1.1105 +24293TIP3 H128271 9.541 5.583 21.420 1.1761 0.5165 -1.2630 +24293TIP3 H228272 9.465 5.635 21.541 1.2061 0.5245 -1.2478 +24294TIP3 OH228273 3.078 4.131 21.568 0.2036 0.2916 0.9443 +24294TIP3 H128274 3.000 4.185 21.556 -0.7611 -0.8518 1.8715 +24294TIP3 H228275 3.144 4.191 21.601 -0.0350 1.4332 -0.5406 +24295TIP3 OH228276 3.209 2.913 8.301 -0.5024 -0.2741 -0.7155 +24295TIP3 H128277 3.127 2.962 8.304 -0.3168 0.0852 -1.3289 +24295TIP3 H228278 3.188 2.836 8.248 -0.6324 -0.5556 -0.2605 +24296TIP3 OH228279 3.264 7.443 1.103 0.8359 -0.1915 0.0222 +24296TIP3 H128280 3.354 7.428 1.129 0.2082 -1.7432 1.4455 +24296TIP3 H228281 3.269 7.514 1.039 2.9684 0.2538 0.6198 +24297TIP3 OH228282 3.847 10.801 22.545 0.4546 0.3068 -0.1312 +24297TIP3 H128283 3.812 10.769 22.628 0.1341 0.0084 -0.3798 +24297TIP3 H228284 3.853 10.896 22.558 -0.5086 0.3766 -0.0952 +24298TIP3 OH228285 2.934 7.703 22.867 -0.4318 0.2724 0.3110 +24298TIP3 H128286 2.877 7.773 22.835 2.1793 2.5188 0.2327 +24298TIP3 H228287 2.904 7.686 22.956 -1.4876 1.0416 0.1228 +24299TIP3 OH228288 1.041 0.475 13.285 -0.4636 0.0975 -0.0515 +24299TIP3 H128289 1.112 0.537 13.270 1.2550 -1.9042 -0.6717 +24299TIP3 H228290 1.038 0.465 13.380 -0.6579 1.0071 0.0440 +24300TIP3 OH228291 6.678 7.078 4.003 0.4237 -0.5244 0.0127 +24300TIP3 H128292 6.717 7.028 3.932 2.0711 -0.4956 0.8587 +24300TIP3 H228293 6.606 7.126 3.961 1.5259 -0.2677 -1.7147 +24301TIP3 OH228294 3.721 4.253 9.303 0.1608 0.0713 -1.0017 +24301TIP3 H128295 3.705 4.184 9.239 -1.9351 -2.1016 1.6222 +24301TIP3 H228296 3.644 4.251 9.361 1.5834 2.3525 1.1928 +24302TIP3 OH228297 7.531 0.390 1.222 0.0232 0.1290 0.0251 +24302TIP3 H128298 7.608 0.440 1.247 -0.5142 1.5374 -1.0095 +24302TIP3 H228299 7.525 0.320 1.287 3.3771 -1.3493 -1.0233 +24303TIP3 OH228300 5.570 9.407 18.903 -0.1741 0.2647 -0.0072 +24303TIP3 H128301 5.475 9.415 18.904 -0.3401 -1.3595 -0.5385 +24303TIP3 H228302 5.594 9.396 18.995 -0.3144 2.2051 0.3049 +24304TIP3 OH228303 7.815 5.347 2.633 0.5558 0.4898 -0.4927 +24304TIP3 H128304 7.896 5.320 2.678 -0.2359 0.2452 0.8550 +24304TIP3 H228305 7.752 5.279 2.656 -0.3662 1.3359 -0.4645 +24305TIP3 OH228306 9.291 3.038 21.571 -0.1918 0.3490 0.2430 +24305TIP3 H128307 9.329 3.107 21.517 -0.1954 1.8329 2.0198 +24305TIP3 H228308 9.347 3.036 21.649 -1.5116 -0.0842 1.2172 +24306TIP3 OH228309 6.273 8.412 1.934 -0.1872 -0.3561 0.4085 +24306TIP3 H128310 6.322 8.484 1.893 0.2841 0.5690 2.4755 +24306TIP3 H228311 6.287 8.338 1.875 4.3622 -0.3639 1.1677 +24307TIP3 OH228312 8.388 6.263 22.624 0.3102 -0.0198 -0.1002 +24307TIP3 H128313 8.312 6.298 22.670 0.9464 0.7159 0.4139 +24307TIP3 H228314 8.452 6.333 22.627 2.1105 -1.5992 2.0935 +24308TIP3 OH228315 4.654 9.123 13.755 0.2624 -0.0262 0.0484 +24308TIP3 H128316 4.627 9.191 13.693 1.8770 -1.1586 -2.0105 +24308TIP3 H228317 4.576 9.068 13.766 -1.0429 1.9946 1.6803 +24309TIP3 OH228318 2.590 8.552 20.405 -0.0321 -0.0693 0.0089 +24309TIP3 H128319 2.674 8.508 20.397 0.8740 1.6229 -0.2933 +24309TIP3 H228320 2.588 8.613 20.331 -1.7009 -0.3510 -0.2114 +24310TIP3 OH228321 8.247 4.975 4.237 0.3224 -0.6365 -0.8550 +24310TIP3 H128322 8.226 5.056 4.190 -1.9732 -0.9864 -0.5250 +24310TIP3 H228323 8.281 5.004 4.322 -2.7976 0.0907 0.2631 +24311TIP3 OH228324 9.625 5.390 3.894 -0.2071 -0.9311 0.3797 +24311TIP3 H128325 9.649 5.481 3.877 1.7846 -1.4584 0.1153 +24311TIP3 H228326 9.593 5.357 3.810 0.6797 -0.9141 0.0171 +24312TIP3 OH228327 6.507 1.486 0.042 -0.2081 -0.5703 -0.7693 +24312TIP3 H128328 6.415 1.501 0.018 -0.7781 -1.6717 0.5930 +24312TIP3 H228329 6.517 1.391 0.040 -0.6098 -0.9793 3.8825 +24313TIP3 OH228330 2.145 1.743 1.166 -0.0300 0.3655 0.3162 +24313TIP3 H128331 2.222 1.799 1.171 0.8534 -0.8175 0.4864 +24313TIP3 H228332 2.071 1.801 1.184 0.6476 1.8605 -1.4207 +24314TIP3 OH228333 3.468 4.185 20.539 0.1936 -0.0675 0.3873 +24314TIP3 H128334 3.484 4.245 20.612 1.8236 1.8775 -1.4628 +24314TIP3 H228335 3.429 4.240 20.471 -1.4524 -1.8726 -0.2361 +24315TIP3 OH228336 6.371 3.147 13.490 0.0428 -0.4129 0.0204 +24315TIP3 H128337 6.386 3.204 13.565 -2.6321 0.0255 0.3060 +24315TIP3 H228338 6.368 3.059 13.527 0.1320 -0.3407 0.1994 +24316TIP3 OH228339 11.239 9.226 12.655 -0.5749 0.1092 0.2150 +24316TIP3 H128340 11.316 9.170 12.656 -0.5585 0.1246 -0.1916 +24316TIP3 H228341 11.186 9.196 12.729 -1.6200 -1.8868 -1.2753 +24317TIP3 OH228342 8.741 1.717 22.430 0.1773 0.2900 -0.2230 +24317TIP3 H128343 8.707 1.647 22.485 -0.0826 0.0366 -0.6988 +24317TIP3 H228344 8.678 1.789 22.441 -2.8190 -1.4184 -4.0274 +24318TIP3 OH228345 8.380 5.707 1.469 -0.3975 -0.1074 -0.0720 +24318TIP3 H128346 8.440 5.638 1.497 -0.8867 -0.2675 0.6113 +24318TIP3 H228347 8.331 5.669 1.396 1.2591 0.4954 -1.5707 +24319TIP3 OH228348 4.064 10.322 19.479 -0.6430 0.1432 -0.3231 +24319TIP3 H128349 3.996 10.265 19.445 0.4658 -1.9442 0.7771 +24319TIP3 H228350 4.086 10.286 19.565 1.4403 1.0739 -0.3922 +24320TIP3 OH228351 6.502 1.237 2.282 0.0337 -0.2223 -0.4514 +24320TIP3 H128352 6.507 1.154 2.330 -0.4385 0.8751 1.6186 +24320TIP3 H228353 6.416 1.273 2.304 0.0517 0.6161 -1.6707 +24321TIP3 OH228354 3.681 1.908 2.930 -0.1458 -0.7074 0.1507 +24321TIP3 H128355 3.653 1.909 2.838 0.4074 -0.1182 -0.0191 +24321TIP3 H228356 3.603 1.881 2.978 -0.1587 -2.0692 -0.5759 +24322TIP3 OH228357 5.333 8.390 5.165 0.1269 -0.0716 -0.3758 +24322TIP3 H128358 5.399 8.431 5.221 0.3415 1.2442 -1.5331 +24322TIP3 H228359 5.382 8.330 5.109 -0.0045 -0.8994 0.3660 +24323TIP3 OH228360 7.087 10.865 10.962 -0.5054 -0.2113 0.2321 +24323TIP3 H128361 7.039 10.839 11.041 0.1226 1.1843 1.1127 +24323TIP3 H228362 7.036 10.829 10.890 -2.2240 0.1796 1.1911 +24324TIP3 OH228363 0.928 1.784 1.151 0.0177 -0.1763 -0.0297 +24324TIP3 H128364 0.883 1.865 1.177 -0.7278 -0.7421 0.4781 +24324TIP3 H228365 1.020 1.810 1.141 -0.1485 0.6554 0.4952 +24325TIP3 OH228366 9.143 2.035 9.023 -0.3349 0.0643 -0.1922 +24325TIP3 H128367 9.218 2.074 9.067 -0.4867 2.4027 -1.8164 +24325TIP3 H228368 9.162 1.941 9.021 1.9570 0.4513 0.4480 +24326TIP3 OH228369 9.593 1.994 19.128 -0.2106 -0.2246 -0.9158 +24326TIP3 H128370 9.622 2.006 19.219 0.2757 -1.2202 -0.9285 +24326TIP3 H228371 9.509 2.040 19.123 1.0328 2.2475 -0.7226 +24327TIP3 OH228372 11.379 8.933 3.963 -0.1798 -0.6920 0.2262 +24327TIP3 H128373 11.400 8.867 4.030 -2.6445 -0.7155 1.0852 +24327TIP3 H228374 11.384 9.016 4.010 1.9118 -0.2798 -0.6061 +24328TIP3 OH228375 7.794 3.518 21.236 -0.6855 -0.0554 -0.3290 +24328TIP3 H128376 7.829 3.588 21.290 0.8255 -1.0232 -0.0024 +24328TIP3 H228377 7.766 3.451 21.299 -1.5124 -0.0370 -0.6622 +24329TIP3 OH228378 2.185 5.176 2.687 -0.0746 0.0404 -0.4627 +24329TIP3 H128379 2.178 5.081 2.674 0.0780 -0.5932 3.1293 +24329TIP3 H228380 2.100 5.201 2.722 0.8680 0.5567 1.6068 +24330TIP3 OH228381 4.369 1.555 21.339 0.3111 0.3019 -0.4118 +24330TIP3 H128382 4.307 1.547 21.266 -0.4210 1.9756 -0.0157 +24330TIP3 H228383 4.323 1.519 21.414 0.5204 -0.0961 -0.4698 +24331TIP3 OH228384 5.253 10.576 14.746 -0.4575 0.0158 0.3031 +24331TIP3 H128385 5.279 10.585 14.838 0.2067 -2.1300 0.3759 +24331TIP3 H228386 5.217 10.488 14.740 -2.9111 1.0221 -0.9771 +24332TIP3 OH228387 10.596 4.665 1.399 -0.5095 0.6700 0.4592 +24332TIP3 H128388 10.539 4.625 1.333 -0.9717 -1.5241 2.1160 +24332TIP3 H228389 10.675 4.612 1.399 0.0519 1.4734 0.7634 +24333TIP3 OH228390 0.628 9.558 20.466 -0.3532 0.3045 0.0015 +24333TIP3 H128391 0.679 9.556 20.385 2.8148 0.2471 1.7908 +24333TIP3 H228392 0.686 9.518 20.531 -2.1273 1.6707 2.6085 +24334TIP3 OH228393 3.309 10.810 0.101 -0.4112 -0.1698 0.4811 +24334TIP3 H128394 3.226 10.789 0.144 -0.4035 -1.3501 -0.0478 +24334TIP3 H228395 3.308 10.758 0.021 -0.2547 1.6945 -0.7860 +24335TIP3 OH228396 0.967 2.389 3.921 -0.3742 0.1623 -0.2533 +24335TIP3 H128397 1.013 2.369 4.003 3.6001 -0.0655 -2.2626 +24335TIP3 H228398 0.966 2.485 3.917 0.1251 0.1699 -0.2579 +24336TIP3 OH228399 1.676 8.132 4.226 -0.9445 0.3517 -0.0131 +24336TIP3 H128400 1.771 8.127 4.238 -0.9050 0.1802 -0.3772 +24336TIP3 H228401 1.658 8.226 4.215 -1.0124 0.5407 1.5457 +24337TIP3 OH228402 9.094 2.574 0.614 0.4458 0.5654 -0.2290 +24337TIP3 H128403 9.088 2.624 0.533 0.6189 -0.9551 -1.2343 +24337TIP3 H228404 9.009 2.584 0.656 0.2568 1.1434 -0.7434 +24338TIP3 OH228405 3.434 1.919 20.796 -0.0017 0.2257 -0.6151 +24338TIP3 H128406 3.405 1.987 20.857 0.3945 -1.2132 1.2453 +24338TIP3 H228407 3.372 1.847 20.808 0.8739 -0.6071 -0.9027 +24339TIP3 OH228408 2.632 4.035 7.593 0.1622 0.2345 0.5863 +24339TIP3 H128409 2.658 3.944 7.579 0.9164 0.6018 -0.5287 +24339TIP3 H228410 2.619 4.041 7.688 1.5044 -0.6786 0.8744 +24340TIP3 OH228411 2.817 8.582 21.570 0.0971 -0.7845 0.3204 +24340TIP3 H128412 2.867 8.522 21.625 -0.7167 -1.3001 0.5152 +24340TIP3 H228413 2.830 8.549 21.481 1.3434 -0.0012 0.1921 +24341TIP3 OH228414 1.884 8.001 23.426 -0.7418 0.1240 0.2702 +24341TIP3 H128415 1.925 7.935 23.482 0.0116 1.1516 0.9525 +24341TIP3 H228416 1.836 7.950 23.361 1.8007 -1.1694 -0.7447 +24342TIP3 OH228417 8.685 11.223 1.631 -0.1719 0.6303 0.3354 +24342TIP3 H128418 8.593 11.212 1.605 0.0956 -0.8979 -0.0512 +24342TIP3 H228419 8.691 11.181 1.716 0.0070 1.4687 0.7499 +24343TIP3 OH228420 6.428 4.717 15.114 0.8383 0.3735 0.0637 +24343TIP3 H128421 6.463 4.801 15.084 0.8642 0.4113 0.2009 +24343TIP3 H228422 6.395 4.735 15.202 -0.1153 0.5020 -0.3028 +24344TIP3 OH228423 7.142 8.727 3.560 -0.7845 -0.0408 0.4056 +24344TIP3 H128424 7.161 8.738 3.653 -0.9585 -0.5178 0.5014 +24344TIP3 H228425 7.047 8.739 3.552 -0.5332 2.0948 -0.0373 +24345TIP3 OH228426 3.661 7.048 0.978 0.2409 -0.2860 -0.4778 +24345TIP3 H128427 3.676 7.142 0.965 2.8779 -0.7789 -1.5183 +24345TIP3 H228428 3.600 7.044 1.052 -1.8420 2.2714 -1.8597 +24346TIP3 OH228429 2.967 8.462 1.490 0.3345 -0.0498 -0.3959 +24346TIP3 H128430 3.021 8.541 1.482 -1.9616 1.4916 -1.6300 +24346TIP3 H228431 2.913 8.479 1.567 0.2350 -0.7067 -0.3201 +24347TIP3 OH228432 4.809 5.496 10.400 0.4303 0.4433 0.2180 +24347TIP3 H128433 4.871 5.506 10.473 1.1409 1.9314 -0.5507 +24347TIP3 H228434 4.815 5.404 10.376 -0.1805 -0.2018 2.3372 +24348TIP3 OH228435 0.887 3.982 22.030 0.4652 0.2526 -0.2242 +24348TIP3 H128436 0.842 3.940 21.957 -1.4376 -1.4810 1.8080 +24348TIP3 H228437 0.851 4.071 22.032 -0.2847 -0.0304 -0.7280 +24349TIP3 OH228438 10.977 0.862 2.705 -0.0163 0.1061 -0.2442 +24349TIP3 H128439 10.899 0.824 2.745 -0.7555 0.0314 -1.7015 +24349TIP3 H228440 10.950 0.884 2.616 1.9135 -0.8433 -1.1173 +24350TIP3 OH228441 1.956 4.269 22.885 -0.3567 -0.7197 0.6897 +24350TIP3 H128442 1.928 4.253 22.975 0.3599 -0.5564 0.9440 +24350TIP3 H228443 1.995 4.186 22.856 1.2541 -0.1873 1.2297 +24351TIP3 OH228444 4.101 7.256 2.594 0.7177 -0.0962 -0.2897 +24351TIP3 H128445 4.186 7.289 2.564 0.7160 -0.6659 -0.9416 +24351TIP3 H228446 4.120 7.216 2.679 1.1495 -0.4554 -0.5554 +24352TIP3 OH228447 11.704 7.135 11.184 -1.0887 0.1545 -0.4259 +24352TIP3 H128448 11.625 7.134 11.130 -1.4203 2.0580 -0.0546 +24352TIP3 H228449 11.672 7.150 11.273 -0.4545 -1.5199 0.1138 +24353TIP3 OH228450 11.419 0.498 1.996 -0.1498 -0.5575 0.3101 +24353TIP3 H128451 11.476 0.569 2.023 -2.4021 1.2713 0.5816 +24353TIP3 H228452 11.403 0.514 1.903 0.1617 -1.3408 0.1166 +24354TIP3 OH228453 11.051 11.209 22.707 -0.4466 0.5978 0.1267 +24354TIP3 H128454 11.095 11.128 22.681 1.2494 1.9201 -1.4119 +24354TIP3 H228455 11.093 11.234 22.789 0.2486 0.7847 -0.2794 +24355TIP3 OH228456 5.771 1.014 0.080 0.1088 0.1591 -0.3152 +24355TIP3 H128457 5.785 0.949 0.149 2.1634 -0.1461 -0.9576 +24355TIP3 H228458 5.770 0.963 -0.001 0.7982 0.8326 -0.7564 +24356TIP3 OH228459 3.000 1.599 22.527 -0.1037 -0.2027 -0.7758 +24356TIP3 H128460 2.955 1.532 22.476 0.7973 -0.9581 -0.6074 +24356TIP3 H228461 2.976 1.579 22.618 -0.9629 0.5799 -0.8073 +24357TIP3 OH228462 5.432 4.517 11.341 0.0352 -0.1139 0.2658 +24357TIP3 H128463 5.429 4.424 11.360 -1.1354 -0.2597 -0.5253 +24357TIP3 H228464 5.456 4.558 11.424 2.0485 -1.2017 0.2623 +24358TIP3 OH228465 5.393 0.489 0.393 -0.3759 0.2124 1.0871 +24358TIP3 H128466 5.457 0.495 0.322 -0.3024 -0.6812 1.0649 +24358TIP3 H228467 5.337 0.566 0.382 -0.1968 0.2311 0.2314 +24359TIP3 OH228468 7.393 11.438 9.989 -0.3749 -0.1057 0.0328 +24359TIP3 H128469 7.452 11.513 9.980 -1.6554 0.7737 -1.5428 +24359TIP3 H228470 7.337 11.460 10.063 2.1863 -1.6992 2.6799 +24360TIP3 OH228471 9.691 3.838 22.528 -0.2004 0.0376 -0.1079 +24360TIP3 H128472 9.752 3.892 22.578 -0.0525 -1.0536 0.9103 +24360TIP3 H228473 9.647 3.900 22.469 0.5775 1.1215 0.4290 +24361TIP3 OH228474 3.505 5.264 22.010 0.3346 0.2056 0.1062 +24361TIP3 H128475 3.464 5.297 22.090 -2.2778 -3.1920 0.4103 +24361TIP3 H228476 3.596 5.249 22.035 -0.4331 -0.9373 2.6329 +24362TIP3 OH228477 8.001 3.919 20.075 0.0095 -0.1915 -0.3588 +24362TIP3 H128478 7.957 3.963 20.003 1.2261 -0.9841 -1.6445 +24362TIP3 H228479 7.969 3.828 20.071 -0.6953 -0.0208 0.7818 +24363TIP3 OH228480 4.062 11.528 13.193 -0.1366 1.0347 0.1338 +24363TIP3 H128481 4.147 11.503 13.156 -0.0418 0.7127 0.5543 +24363TIP3 H228482 4.074 11.519 13.287 0.0137 3.0428 0.3531 +24364TIP3 OH228483 8.386 9.075 10.167 0.1435 0.3216 -0.1804 +24364TIP3 H128484 8.368 9.002 10.108 -2.1339 0.5559 0.1251 +24364TIP3 H228485 8.416 9.034 10.248 0.5463 -0.1689 -0.5762 +24365TIP3 OH228486 1.096 9.932 0.802 -0.0520 -0.2373 -0.0183 +24365TIP3 H128487 1.095 9.868 0.873 1.6534 -1.0164 -0.6368 +24365TIP3 H228488 1.148 10.005 0.837 0.6357 -0.5448 -0.3869 +24366TIP3 OH228489 11.619 1.099 2.303 0.0081 0.1039 0.0859 +24366TIP3 H128490 11.557 1.026 2.301 -1.0488 0.9997 -1.5317 +24366TIP3 H228491 11.611 1.135 2.391 -0.5969 -0.7643 0.3968 +24367TIP3 OH228492 4.573 9.998 12.647 -0.0295 -0.0932 -0.3109 +24367TIP3 H128493 4.532 10.071 12.600 -0.7936 -0.2088 0.1610 +24367TIP3 H228494 4.501 9.936 12.663 0.1140 0.1299 1.3579 +24368TIP3 OH228495 4.767 5.285 21.203 -0.0462 0.8985 0.1006 +24368TIP3 H128496 4.686 5.237 21.188 1.3220 -1.3280 -0.6288 +24368TIP3 H228497 4.761 5.362 21.146 -1.4291 0.5375 -0.2658 +24369TIP3 OH228498 0.471 1.172 19.913 0.1727 -0.1280 -0.5286 +24369TIP3 H128499 0.400 1.174 19.849 0.3548 0.8742 -0.7160 +24369TIP3 H228500 0.439 1.114 19.983 -0.5921 -0.1264 -0.8698 +24370TIP3 OH228501 10.842 2.950 20.804 0.1686 0.1992 -0.2398 +24370TIP3 H128502 10.769 3.012 20.799 0.2638 0.4095 0.7092 +24370TIP3 H228503 10.828 2.905 20.888 0.6932 -0.3169 -0.4261 +24371TIP3 OH228504 4.338 9.417 21.537 0.3277 -0.6916 0.0041 +24371TIP3 H128505 4.349 9.481 21.608 0.6445 1.1797 -1.6374 +24371TIP3 H228506 4.427 9.384 21.522 0.1732 -1.5186 0.8179 +24372TIP3 OH228507 7.014 4.429 11.925 0.6051 -0.7600 -0.1400 +24372TIP3 H128508 7.008 4.523 11.908 2.7260 -0.5297 0.1570 +24372TIP3 H228509 6.934 4.393 11.886 -0.5461 1.2017 0.2385 +24373TIP3 OH228510 9.948 11.652 0.542 -0.1065 0.0049 0.4582 +24373TIP3 H128511 9.934 11.730 0.595 1.0113 0.6954 -0.2318 +24373TIP3 H228512 9.969 11.583 0.606 -2.2586 -0.0803 1.1769 +24374TIP3 OH228513 11.623 10.122 21.974 -0.0609 0.3015 0.3797 +24374TIP3 H128514 11.606 10.083 22.060 -1.2697 -0.3051 -0.1165 +24374TIP3 H228515 11.563 10.078 21.915 1.6834 -0.2659 -1.0670 +24375TIP3 OH228516 4.752 2.524 9.126 -0.0272 0.3811 0.1617 +24375TIP3 H128517 4.743 2.534 9.031 1.0076 0.9538 0.1102 +24375TIP3 H228518 4.771 2.431 9.138 -2.5529 -0.2223 0.0413 +24376TIP3 OH228519 4.261 3.262 8.257 -0.0021 -0.4916 -0.5414 +24376TIP3 H128520 4.205 3.331 8.222 -0.5800 -1.1480 -0.9688 +24376TIP3 H228521 4.294 3.217 8.179 0.8690 -0.3175 -0.2830 +24377TIP3 OH228522 0.924 11.326 20.097 0.7567 0.1614 0.2396 +24377TIP3 H128523 0.884 11.355 20.015 -0.3998 0.1235 0.7776 +24377TIP3 H228524 0.851 11.298 20.151 1.1069 3.1837 2.5344 +24378TIP3 OH228525 1.420 0.123 19.394 0.2585 0.4637 -0.4358 +24378TIP3 H128526 1.325 0.118 19.401 0.1261 1.6039 -1.1494 +24378TIP3 H228527 1.445 0.045 19.344 -0.4294 0.7633 -1.2667 +24379TIP3 OH228528 8.954 2.895 2.841 -0.2171 -0.3056 -0.6279 +24379TIP3 H128529 9.022 2.828 2.838 -0.0811 -0.1704 -0.5809 +24379TIP3 H228530 8.933 2.904 2.934 -0.0794 -0.1268 -0.6136 +24380TIP3 OH228531 6.555 4.579 3.449 0.1744 -0.2535 0.2503 +24380TIP3 H128532 6.485 4.538 3.398 1.0761 1.1566 -2.3218 +24380TIP3 H228533 6.519 4.663 3.477 0.9070 0.6858 -1.4855 +24381TIP3 OH228534 8.173 3.505 20.241 0.5185 0.3943 -0.5569 +24381TIP3 H128535 8.248 3.456 20.206 0.0092 -0.1323 -0.9257 +24381TIP3 H228536 8.190 3.510 20.335 -0.2867 -2.0772 -0.2085 +24382TIP3 OH228537 2.724 5.897 12.242 0.4909 -0.5468 -0.1226 +24382TIP3 H128538 2.779 5.863 12.313 -0.8378 -0.9859 0.7388 +24382TIP3 H228539 2.771 5.875 12.162 1.9867 -0.1264 0.6077 +24383TIP3 OH228540 9.910 5.913 2.643 0.0345 -0.1894 0.4699 +24383TIP3 H128541 9.956 5.864 2.575 0.4277 -0.8896 1.2183 +24383TIP3 H228542 9.908 6.003 2.611 -0.2561 -0.5915 -0.6993 +24384TIP3 OH228543 6.905 6.176 12.887 0.0957 0.2957 -0.0257 +24384TIP3 H128544 6.937 6.099 12.841 -0.0186 1.4041 -2.0440 +24384TIP3 H228545 6.939 6.166 12.976 3.1856 -0.2902 -1.1406 +24385TIP3 OH228546 8.279 8.549 3.269 -0.6621 -0.2271 -0.2196 +24385TIP3 H128547 8.228 8.487 3.217 0.7895 -0.4017 -1.5114 +24385TIP3 H228548 8.363 8.506 3.283 -0.9801 -0.1654 2.3032 +24386TIP3 OH228549 4.954 1.566 15.835 0.2703 0.0883 -0.5504 +24386TIP3 H128550 4.933 1.622 15.760 -1.5177 -0.2097 -0.3174 +24386TIP3 H228551 4.934 1.478 15.806 -0.7664 -0.0019 0.3560 +24387TIP3 OH228552 0.795 2.305 2.598 -0.6602 0.3472 0.4206 +24387TIP3 H128553 0.792 2.228 2.655 -1.0299 0.1753 0.1720 +24387TIP3 H228554 0.819 2.377 2.656 -0.9407 0.1564 0.7731 +24388TIP3 OH228555 5.978 11.161 22.645 0.0079 -0.1097 0.2296 +24388TIP3 H128556 5.955 11.234 22.588 0.9204 -1.0428 -1.4139 +24388TIP3 H228557 6.040 11.198 22.708 0.5170 0.5377 -0.6298 +24389TIP3 OH228558 9.726 10.502 23.093 0.5172 0.8529 -0.8132 +24389TIP3 H128559 9.636 10.530 23.077 -0.3009 -0.9952 0.2430 +24389TIP3 H228560 9.776 10.538 23.019 -1.2213 1.2079 -1.8795 +24390TIP3 OH228561 2.047 4.371 11.210 -0.5424 -0.2409 -0.4216 +24390TIP3 H128562 2.075 4.455 11.246 -0.7807 0.0099 -0.8137 +24390TIP3 H228563 2.072 4.375 11.117 -2.7411 0.4039 -1.0362 +24391TIP3 OH228564 5.869 5.665 22.033 -0.0268 0.0894 -0.2210 +24391TIP3 H128565 5.799 5.730 22.043 -0.0472 0.1478 -0.7147 +24391TIP3 H228566 5.831 5.583 22.063 -0.4452 0.0368 -0.8832 +24392TIP3 OH228567 9.144 8.041 13.616 -0.2092 0.0585 -0.5159 +24392TIP3 H128568 9.160 7.998 13.532 -0.1129 1.0265 -1.0086 +24392TIP3 H228569 9.231 8.072 13.644 -0.0045 -1.4255 0.6246 +24393TIP3 OH228570 4.444 7.583 22.409 0.2163 -0.1231 0.0999 +24393TIP3 H128571 4.512 7.586 22.477 -0.0743 -1.4718 0.4678 +24393TIP3 H228572 4.361 7.583 22.457 -0.0771 1.2945 -0.3420 +24394TIP3 OH228573 7.362 11.690 10.423 -0.1667 0.0634 0.7409 +24394TIP3 H128574 7.307 11.695 10.344 0.1523 -0.0356 0.5095 +24394TIP3 H228575 7.413 11.610 10.410 0.1640 0.2540 0.8698 +24395TIP3 OH228576 3.662 8.036 23.284 0.3930 0.3661 0.3289 +24395TIP3 H128577 3.684 8.059 23.194 -2.5974 -1.4756 -1.0430 +24395TIP3 H228578 3.577 8.078 23.299 -0.6538 -1.8408 1.0818 +24396TIP3 OH228579 8.790 0.461 21.525 -0.4201 0.0925 0.4471 +24396TIP3 H128580 8.781 0.377 21.480 -0.2334 -0.5640 1.5930 +24396TIP3 H228581 8.730 0.455 21.599 -0.8485 1.2186 0.2210 +24397TIP3 OH228582 4.681 6.311 5.183 0.2341 0.6510 -0.0733 +24397TIP3 H128583 4.770 6.323 5.215 -0.1676 -1.0128 1.9278 +24397TIP3 H228584 4.691 6.288 5.091 1.9686 -0.3797 0.3341 +24398TIP3 OH228585 6.693 0.199 4.203 0.3213 -0.0059 0.2688 +24398TIP3 H128586 6.766 0.252 4.170 0.0659 -0.1467 -0.5604 +24398TIP3 H228587 6.697 0.209 4.298 1.5868 -0.2364 0.2634 +24399TIP3 OH228588 9.678 5.117 3.057 0.0960 -0.9125 0.1977 +24399TIP3 H128589 9.625 5.095 3.133 0.0876 1.9024 1.1317 +24399TIP3 H228590 9.615 5.147 2.992 0.3173 -0.0900 0.3492 +24400TIP3 OH228591 6.980 0.854 21.250 -0.3631 -0.4058 -0.2378 +24400TIP3 H128592 6.989 0.761 21.272 0.1374 -0.5561 -1.0207 +24400TIP3 H228593 7.061 0.875 21.202 -1.3828 -0.0974 -1.8946 +24401TIP3 OH228594 4.319 6.131 3.359 0.0508 0.7372 0.6886 +24401TIP3 H128595 4.400 6.172 3.389 1.5092 -1.1907 -0.4301 +24401TIP3 H228596 4.304 6.169 3.272 2.4832 -2.2168 -1.2341 +24402TIP3 OH228597 11.404 9.324 0.863 0.0508 1.2053 -0.3592 +24402TIP3 H128598 11.466 9.397 0.872 0.9254 0.2214 4.0063 +24402TIP3 H228599 11.318 9.365 0.874 0.5927 1.7050 3.7814 +24403TIP3 OH228600 7.806 1.305 21.832 0.6348 0.0149 -0.2043 +24403TIP3 H128601 7.834 1.396 21.830 1.0971 -0.0932 0.6585 +24403TIP3 H228602 7.714 1.308 21.858 -0.1246 0.3562 -2.7063 +24404TIP3 OH228603 1.883 0.672 0.072 -0.1787 0.1436 0.1264 +24404TIP3 H128604 1.815 0.738 0.086 1.2920 1.6430 0.4988 +24404TIP3 H228605 1.963 0.722 0.062 1.1458 -1.6226 1.2828 +24405TIP3 OH228606 6.428 3.736 21.149 0.0833 -0.1167 -0.3327 +24405TIP3 H128607 6.333 3.727 21.142 0.0444 0.0274 -0.0042 +24405TIP3 H228608 6.447 3.714 21.240 0.2655 0.6827 -0.1711 +24406TIP3 OH228609 3.459 11.553 2.363 0.4827 0.2639 0.1756 +24406TIP3 H128610 3.451 11.645 2.390 0.0121 0.3639 -0.2915 +24406TIP3 H228611 3.542 11.549 2.316 -1.2092 1.3587 -3.2359 +24407TIP3 OH228612 4.830 8.604 19.198 0.1670 -0.1426 0.2815 +24407TIP3 H128613 4.766 8.665 19.161 -0.9876 -1.6806 -0.3469 +24407TIP3 H228614 4.914 8.632 19.162 -0.6140 -0.1686 -1.6598 +24408TIP3 OH228615 4.704 10.987 16.135 -0.1946 0.2840 0.0402 +24408TIP3 H128616 4.681 10.894 16.134 -0.3020 0.3044 -1.4427 +24408TIP3 H228617 4.628 11.031 16.095 -0.2758 1.0530 0.9977 +24409TIP3 OH228618 7.331 3.348 13.600 -0.1748 0.2588 0.0067 +24409TIP3 H128619 7.262 3.400 13.642 -0.2643 0.9957 -0.9869 +24409TIP3 H228620 7.411 3.398 13.615 0.0148 -0.1814 0.4707 +24410TIP3 OH228621 4.748 4.182 2.885 -0.3506 0.3186 -0.3109 +24410TIP3 H128622 4.708 4.148 2.806 -1.6728 -0.0953 0.5110 +24410TIP3 H228623 4.703 4.265 2.902 -1.3062 -0.4107 0.9160 +24411TIP3 OH228624 1.090 5.592 22.953 -0.3219 -0.0911 -0.1328 +24411TIP3 H128625 1.112 5.681 22.928 0.0657 0.3915 1.7531 +24411TIP3 H228626 1.173 5.544 22.946 -0.1102 0.1516 0.6155 +24412TIP3 OH228627 6.006 6.288 1.529 0.1460 -0.1621 0.5780 +24412TIP3 H128628 6.045 6.201 1.537 -0.4597 -0.3373 1.8825 +24412TIP3 H228629 5.976 6.308 1.618 -1.6028 0.4854 -0.1397 +24413TIP3 OH228630 11.453 3.912 2.585 0.0464 -0.9401 0.2757 +24413TIP3 H128631 11.409 3.867 2.513 -0.6948 -1.6634 1.1584 +24413TIP3 H228632 11.454 3.849 2.656 1.0415 -0.3447 0.8236 +24414TIP3 OH228633 1.877 6.774 19.830 0.0643 -0.4325 0.1387 +24414TIP3 H128634 1.900 6.777 19.737 -1.7955 -1.2128 -0.3912 +24414TIP3 H228635 1.784 6.793 19.833 -0.3613 -2.3514 1.6186 +24415TIP3 OH228636 6.940 2.586 1.717 -0.2992 -0.4925 -0.7801 +24415TIP3 H128637 6.920 2.505 1.763 -0.2521 0.7454 1.5692 +24415TIP3 H228638 6.854 2.624 1.696 -0.3276 -0.4929 -0.6645 +24416TIP3 OH228639 0.022 10.283 1.268 0.0202 0.4678 0.2539 +24416TIP3 H128640 -0.061 10.330 1.272 0.5133 1.3534 0.3619 +24416TIP3 H228641 0.054 10.282 1.358 -1.1229 -2.2330 0.7160 +24417TIP3 OH228642 1.325 9.090 22.785 -0.1363 -0.3116 -0.1692 +24417TIP3 H128643 1.409 9.087 22.740 0.3044 0.0622 0.5981 +24417TIP3 H228644 1.267 9.137 22.726 0.1671 -0.6520 -0.7438 +24418TIP3 OH228645 5.270 2.919 2.040 -0.1748 0.6654 0.2848 +24418TIP3 H128646 5.289 2.937 2.132 -0.3275 0.9513 0.2617 +24418TIP3 H228647 5.335 2.854 2.015 -1.3545 -0.9203 1.1324 +24419TIP3 OH228648 8.663 10.036 11.739 0.2727 -0.1071 -0.0650 +24419TIP3 H128649 8.718 9.989 11.678 1.1495 0.6423 0.1309 +24419TIP3 H228650 8.724 10.081 11.798 -0.5410 0.0383 0.6977 +24420TIP3 OH228651 8.452 7.105 10.262 0.3099 -0.8785 -0.6276 +24420TIP3 H128652 8.464 7.010 10.266 0.5795 -0.8100 0.5913 +24420TIP3 H228653 8.539 7.140 10.243 0.6292 -0.7789 0.9341 +24421TIP3 OH228654 6.340 8.274 22.016 -0.0583 -0.3782 0.3352 +24421TIP3 H128655 6.336 8.319 22.101 -1.6295 -0.9619 0.6053 +24421TIP3 H228656 6.421 8.223 22.020 0.8290 1.0209 0.7360 +24422TIP3 OH228657 4.438 9.759 22.339 -0.4600 -0.5602 0.2699 +24422TIP3 H128658 4.371 9.691 22.341 -0.7320 -0.2846 1.4699 +24422TIP3 H228659 4.429 9.800 22.253 0.6382 -2.9208 -1.0906 +24423TIP3 OH228660 7.244 2.176 2.099 0.2379 0.4249 -0.2082 +24423TIP3 H128661 7.296 2.236 2.152 -0.1191 0.4780 0.0841 +24423TIP3 H228662 7.307 2.113 2.066 0.6446 1.0392 -0.6367 +24424TIP3 OH228663 11.136 5.678 1.015 0.2424 0.1250 -0.2249 +24424TIP3 H128664 11.077 5.752 0.998 1.4168 0.9733 -0.7069 +24424TIP3 H228665 11.120 5.617 0.943 -0.6289 -0.0524 0.0986 +24425TIP3 OH228666 3.763 11.352 8.863 0.1666 1.0422 0.0163 +24425TIP3 H128667 3.721 11.306 8.790 0.6397 -1.3916 1.1493 +24425TIP3 H228668 3.691 11.367 8.925 0.4171 -0.6143 0.7603 +24426TIP3 OH228669 6.726 1.390 21.441 -0.4468 -1.0629 0.1335 +24426TIP3 H128670 6.632 1.408 21.445 -0.2111 0.3123 -0.1178 +24426TIP3 H228671 6.731 1.295 21.433 -1.7481 -1.3630 2.1870 +24427TIP3 OH228672 2.002 10.392 1.832 0.4305 0.0956 0.2394 +24427TIP3 H128673 2.087 10.434 1.843 0.7931 -0.7703 0.8358 +24427TIP3 H228674 1.998 10.370 1.739 0.3107 1.2372 -0.0517 +24428TIP3 OH228675 7.376 2.644 3.076 -0.3074 -0.2134 0.3329 +24428TIP3 H128676 7.345 2.562 3.036 -0.7850 -1.7248 3.5040 +24428TIP3 H228677 7.405 2.618 3.163 -0.9703 3.1119 1.6748 +24429TIP3 OH228678 4.254 7.149 21.730 0.1668 0.5466 -0.1483 +24429TIP3 H128679 4.230 7.061 21.702 0.8384 0.1934 0.3505 +24429TIP3 H228680 4.312 7.181 21.661 -2.0630 1.6209 -1.6481 +24430TIP3 OH228681 5.765 5.664 21.061 -0.2521 -0.1995 -0.3731 +24430TIP3 H128682 5.804 5.604 20.997 1.0805 -0.8917 1.0320 +24430TIP3 H228683 5.804 5.639 21.145 -1.8745 0.7406 0.7197 +24431TIP3 OH228684 7.388 10.215 2.763 0.3529 0.0788 0.0573 +24431TIP3 H128685 7.293 10.225 2.764 0.3203 -0.1648 1.3631 +24431TIP3 H228686 7.403 10.123 2.785 0.8992 0.3884 1.0531 +24432TIP3 OH228687 1.234 1.722 23.116 0.8511 -0.0532 0.0622 +24432TIP3 H128688 1.259 1.680 23.198 -0.1446 0.4610 0.6473 +24432TIP3 H228689 1.153 1.768 23.136 -0.2642 -1.1636 -1.5811 +24433TIP3 OH228690 6.859 11.325 3.982 -0.1519 -0.6115 -0.2543 +24433TIP3 H128691 6.914 11.274 3.923 0.0706 -0.1350 -0.4626 +24433TIP3 H228692 6.920 11.380 4.032 -0.1525 -2.3319 1.7764 +24434TIP3 OH228693 1.435 0.692 22.648 0.0718 0.0961 0.1348 +24434TIP3 H128694 1.415 0.785 22.639 1.6533 0.3244 -1.7766 +24434TIP3 H228695 1.382 0.650 22.580 1.0605 -0.0908 -0.5393 +24435TIP3 OH228696 0.615 1.978 11.687 -0.1291 0.1844 0.6414 +24435TIP3 H128697 0.668 1.999 11.610 0.0185 1.9101 1.1742 +24435TIP3 H228698 0.528 2.011 11.666 -0.6912 -1.4319 0.3148 +24436TIP3 OH228699 6.769 3.319 23.258 -0.3992 0.4614 -0.1199 +24436TIP3 H128700 6.839 3.383 23.270 -0.5018 0.9537 -1.8320 +24436TIP3 H228701 6.690 3.371 23.244 -0.6252 -0.0489 -0.8045 +24437TIP3 OH228702 7.207 3.952 0.183 0.1037 0.4387 -0.0201 +24437TIP3 H128703 7.237 3.908 0.104 2.7821 0.7311 0.7558 +24437TIP3 H228704 7.171 3.882 0.238 2.5045 -0.5837 0.3815 +24438TIP3 OH228705 10.698 8.837 23.552 0.0222 0.2556 0.8559 +24438TIP3 H128706 10.685 8.918 23.503 -0.9599 0.4437 1.3988 +24438TIP3 H228707 10.679 8.767 23.490 -1.9084 0.4966 1.0996 +24439TIP3 OH228708 10.523 6.725 0.796 0.1948 0.2764 -0.4093 +24439TIP3 H128709 10.584 6.653 0.781 0.2941 0.5947 -1.6450 +24439TIP3 H228710 10.539 6.785 0.723 0.1305 1.5695 0.6038 +24440TIP3 OH228711 3.555 6.722 0.185 -0.2277 -0.0100 0.2585 +24440TIP3 H128712 3.623 6.778 0.146 1.1845 -1.3817 0.6166 +24440TIP3 H228713 3.474 6.770 0.173 0.4786 0.7080 -2.2127 +24441TIP3 OH228714 0.382 0.737 2.020 0.5293 0.1408 -0.2493 +24441TIP3 H128715 0.346 0.691 2.096 0.2402 0.7708 0.0017 +24441TIP3 H228716 0.378 0.829 2.044 -1.1712 0.5055 -1.6960 +24442TIP3 OH228717 1.770 5.772 22.452 0.5716 -0.1706 -0.3284 +24442TIP3 H128718 1.704 5.722 22.404 0.7212 -0.6636 -0.0306 +24442TIP3 H228719 1.844 5.779 22.391 1.0634 -1.4665 0.0772 +24443TIP3 OH228720 11.374 2.589 21.716 -0.2023 -0.4922 -0.2805 +24443TIP3 H128721 11.285 2.554 21.708 -0.4719 0.1226 -0.1081 +24443TIP3 H228722 11.373 2.667 21.660 -0.7322 1.2775 2.0445 +24444TIP3 OH228723 0.038 0.564 23.089 0.5082 0.1094 -0.5043 +24444TIP3 H128724 0.111 0.505 23.071 0.1086 -0.3965 -0.4886 +24444TIP3 H228725 0.010 0.595 23.002 0.7770 0.3592 -0.5060 +24445TIP3 OH228726 7.672 8.975 22.523 -0.2049 -0.2090 0.1823 +24445TIP3 H128727 7.651 9.062 22.557 0.6311 0.9842 -2.1257 +24445TIP3 H228728 7.673 8.986 22.428 1.4308 -2.3875 -0.1327 +24446TIP3 OH228729 11.391 0.311 21.841 0.5405 -0.7719 0.1542 +24446TIP3 H128730 11.319 0.251 21.825 1.9525 -2.6836 0.5718 +24446TIP3 H228731 11.380 0.339 21.931 -0.8893 0.7670 -0.4411 +24447TIP3 OH228732 1.695 9.759 22.157 -0.1561 -0.8008 -0.1813 +24447TIP3 H128733 1.703 9.854 22.152 -1.6314 -0.6101 0.5382 +24447TIP3 H228734 1.601 9.743 22.165 0.1019 -2.2915 0.2052 +24448TIP3 OH228735 4.131 5.246 21.068 -0.5838 0.1848 -0.0788 +24448TIP3 H128736 4.153 5.276 20.979 0.6739 -1.9177 -0.5313 +24448TIP3 H228737 4.063 5.180 21.055 1.2800 -1.9087 0.2109 +24449TIP3 OH228738 2.252 9.991 20.122 -0.4522 0.2149 -0.1229 +24449TIP3 H128739 2.241 9.983 20.217 -1.4154 2.2923 0.0005 +24449TIP3 H228740 2.189 10.059 20.097 -0.9670 -1.0103 -2.4245 +24450TIP3 OH228741 3.588 7.410 3.145 0.4412 -0.6019 0.0538 +24450TIP3 H128742 3.571 7.319 3.172 1.7762 -0.6782 0.7421 +24450TIP3 H228743 3.605 7.456 3.227 2.2909 -0.3164 -0.4449 +24451TIP3 OH228744 2.120 0.517 20.517 -0.4145 -0.1336 0.0780 +24451TIP3 H128745 2.073 0.461 20.456 -0.7985 -0.1974 0.4299 +24451TIP3 H228746 2.056 0.584 20.542 1.0205 2.8267 -3.2277 +24452TIP3 OH228747 4.971 11.374 20.836 -0.0019 0.0889 0.1681 +24452TIP3 H128748 4.961 11.464 20.805 0.1539 0.4642 1.1834 +24452TIP3 H228749 4.885 11.349 20.869 -0.0069 -0.0833 0.0295 +24453TIP3 OH228750 0.717 8.236 3.069 -0.5848 -0.3679 -0.1152 +24453TIP3 H128751 0.712 8.147 3.105 -0.7155 -0.4808 -0.4154 +24453TIP3 H228752 0.633 8.250 3.025 0.2575 -0.9295 -2.0055 +24454TIP3 OH228753 10.718 4.256 20.798 -0.4034 0.1185 -0.0501 +24454TIP3 H128754 10.658 4.197 20.843 1.4669 -2.1743 -0.3636 +24454TIP3 H228755 10.759 4.308 20.868 -0.0938 -0.9172 0.5554 +24455TIP3 OH228756 1.656 7.920 21.087 -0.2318 -0.2464 0.5627 +24455TIP3 H128757 1.655 7.852 21.019 -0.1180 1.4130 -1.1784 +24455TIP3 H228758 1.746 7.921 21.118 -0.5502 -1.8325 1.6595 +24456TIP3 OH228759 4.899 8.455 15.624 0.4347 0.1304 0.3302 +24456TIP3 H128760 4.834 8.445 15.554 -1.5674 0.5514 2.0108 +24456TIP3 H228761 4.978 8.412 15.590 -0.3347 0.5499 -2.2526 +24457TIP3 OH228762 6.791 3.875 2.412 0.2598 0.0646 0.1994 +24457TIP3 H128763 6.814 3.782 2.414 -0.8301 -0.1882 1.5180 +24457TIP3 H228764 6.733 3.884 2.336 -2.4623 -1.0552 2.0235 +24458TIP3 OH228765 11.086 5.797 3.649 -0.0043 -1.1166 0.1014 +24458TIP3 H128766 11.151 5.747 3.698 0.2709 -0.2610 0.6299 +24458TIP3 H228767 11.123 5.886 3.644 0.1956 -1.2548 -2.0343 +24459TIP3 OH228768 1.386 3.521 23.261 0.3962 -0.2157 -0.0715 +24459TIP3 H128769 1.322 3.591 23.251 0.1413 -0.1275 1.8290 +24459TIP3 H228770 1.425 3.536 23.346 0.2425 -2.4401 0.4625 +24460TIP3 OH228771 7.091 10.193 3.353 -0.5849 0.2963 0.8571 +24460TIP3 H128772 7.092 10.274 3.302 -0.9803 -1.9567 -3.1383 +24460TIP3 H228773 7.183 10.170 3.362 -0.5428 -0.1963 -0.5843 +24461TIP3 OH228774 0.320 8.643 7.690 -0.0112 0.6909 -0.4436 +24461TIP3 H128775 0.351 8.679 7.607 1.0409 2.8734 0.8223 +24461TIP3 H228776 0.399 8.619 7.738 -0.4089 2.0891 1.0153 +24462TIP3 OH228777 7.481 4.050 20.352 0.3213 -0.4122 0.1003 +24462TIP3 H128778 7.494 4.064 20.259 1.5848 -0.6417 0.2198 +24462TIP3 H228779 7.448 4.133 20.385 0.9207 0.0219 -0.3772 +24463TIP3 OH228780 0.902 10.579 14.581 -0.6171 0.1938 0.4083 +24463TIP3 H128781 0.812 10.609 14.574 -0.8474 -0.2890 1.1874 +24463TIP3 H228782 0.944 10.644 14.638 0.0547 1.5142 -1.4852 +24464TIP3 OH228783 1.712 2.481 0.229 0.4193 -0.1973 0.0915 +24464TIP3 H128784 1.788 2.424 0.243 0.7272 0.8960 4.2451 +24464TIP3 H228785 1.651 2.457 0.299 -1.7572 1.1113 -1.2371 +24465TIP3 OH228786 7.036 9.414 3.519 0.4566 -0.3380 -0.2947 +24465TIP3 H128787 7.012 9.347 3.455 -0.0998 0.0245 -0.4719 +24465TIP3 H228788 6.952 9.442 3.556 0.7324 -0.1647 0.2129 +24466TIP3 OH228789 7.306 0.813 23.382 -0.7325 -0.0360 0.1729 +24466TIP3 H128790 7.312 0.744 23.315 -1.0239 1.3718 -1.3785 +24466TIP3 H228791 7.222 0.797 23.425 -1.1556 -0.2114 -0.6880 +24467TIP3 OH228792 6.240 9.960 13.181 -0.1139 -0.2206 0.0420 +24467TIP3 H128793 6.324 9.971 13.135 -0.1512 -0.2736 -0.0377 +24467TIP3 H228794 6.215 10.049 13.206 -0.4130 -0.1199 -0.6040 +24468TIP3 OH228795 2.874 2.017 19.344 0.3191 0.0427 0.1221 +24468TIP3 H128796 2.863 1.923 19.357 0.0820 -0.1374 -1.2007 +24468TIP3 H228797 2.900 2.025 19.252 1.3754 1.2027 0.4909 +24469TIP3 OH228798 6.622 2.459 21.565 0.1503 -0.6416 0.5103 +24469TIP3 H128799 6.597 2.367 21.574 -0.6467 -0.2956 2.1330 +24469TIP3 H228800 6.716 2.457 21.548 -0.2417 -1.8277 -1.9971 +24470TIP3 OH228801 0.038 10.077 20.366 0.2030 0.6676 -0.4924 +24470TIP3 H128802 -0.056 10.077 20.384 -0.0585 -1.9672 -1.4335 +24470TIP3 H228803 0.079 10.081 20.452 -0.7419 1.9465 -0.0795 +24471TIP3 OH228804 11.499 10.464 23.432 0.0840 0.4678 -0.2134 +24471TIP3 H128805 11.487 10.536 23.370 -1.6967 0.4112 0.0402 +24471TIP3 H228806 11.454 10.390 23.393 -0.3600 0.2084 0.7637 +24472TIP3 OH228807 10.898 3.978 23.352 0.5556 0.4419 -0.8259 +24472TIP3 H128808 10.909 4.066 23.388 -1.0187 0.8969 -1.3819 +24472TIP3 H228809 10.986 3.953 23.325 1.9677 -0.1400 3.6100 +24473TIP3 OH228810 8.727 8.750 21.650 -0.5275 -0.1400 -0.4410 +24473TIP3 H128811 8.711 8.717 21.738 -0.9888 1.0744 -0.0372 +24473TIP3 H228812 8.640 8.773 21.617 -0.1908 1.3767 -0.3709 +24474TIP3 OH228813 8.990 3.185 0.041 -0.6578 -0.4980 -0.4885 +24474TIP3 H128814 8.949 3.177 -0.045 -2.6103 -0.4172 0.3797 +24474TIP3 H228815 8.938 3.252 0.086 -0.6730 -1.6673 1.2976 +24475TIP3 OH228816 5.416 8.214 4.960 0.8459 0.4771 0.4376 +24475TIP3 H128817 5.355 8.239 4.892 -1.0587 2.4354 2.6758 +24475TIP3 H228818 5.381 8.132 4.996 0.0086 1.1117 1.1038 +24476TIP3 OH228819 10.969 8.341 0.726 -0.2824 0.4285 0.1552 +24476TIP3 H128820 10.963 8.397 0.648 0.9839 -0.9398 -0.9968 +24476TIP3 H228821 10.878 8.321 0.747 -0.8028 3.0760 0.7911 +24477TIP3 OH228822 8.351 9.850 3.956 -0.1481 -0.4685 -0.4150 +24477TIP3 H128823 8.410 9.888 4.021 0.1146 0.3919 -1.1318 +24477TIP3 H228824 8.275 9.821 4.006 -0.9845 2.2569 0.0410 +24478TIP3 OH228825 9.437 4.114 19.835 0.2412 -0.2162 -0.1411 +24478TIP3 H128826 9.470 4.043 19.779 -2.3727 0.8285 -3.3427 +24478TIP3 H228827 9.350 4.084 19.863 0.8925 -0.0633 2.3266 +24479TIP3 OH228828 2.704 3.070 2.625 -0.1794 -0.4364 -0.3170 +24479TIP3 H128829 2.740 3.044 2.540 1.9234 1.5787 -0.1363 +24479TIP3 H228830 2.739 3.005 2.686 -1.6763 -1.8790 -0.9261 +24480TIP3 OH228831 8.253 10.836 22.182 -0.0712 -0.0700 0.1177 +24480TIP3 H128832 8.167 10.855 22.145 -0.4693 -2.0918 -0.1487 +24480TIP3 H228833 8.314 10.849 22.109 -0.0170 1.9678 0.4673 +24481TIP3 OH228834 1.786 10.145 20.118 0.2348 -0.3531 0.2873 +24481TIP3 H128835 1.739 10.157 20.200 1.2247 0.4381 0.7603 +24481TIP3 H228836 1.719 10.115 20.056 -0.5947 -0.6161 1.2831 +24482TIP3 OH228837 11.035 -0.002 2.617 -0.3148 -0.3930 0.3490 +24482TIP3 H128838 11.064 -0.046 2.537 0.5451 2.2810 -0.9455 +24482TIP3 H228839 10.961 0.051 2.590 0.2342 0.8571 1.1862 +24483TIP3 OH228840 4.984 3.829 0.417 -0.1204 0.3222 0.1018 +24483TIP3 H128841 4.896 3.818 0.454 -1.1708 -0.3505 -2.3945 +24483TIP3 H228842 5.019 3.741 0.413 0.7494 0.6001 1.1619 +24484TIP3 OH228843 3.336 9.982 20.998 -0.4170 0.4750 -0.3703 +24484TIP3 H128844 3.286 10.050 21.042 -0.3221 0.2293 0.1258 +24484TIP3 H228845 3.277 9.950 20.930 -1.5999 -0.9220 1.2233 +24485TIP3 OH228846 7.924 0.101 21.356 -0.0420 0.1276 -0.1981 +24485TIP3 H128847 7.977 0.133 21.429 0.2470 -1.0451 0.1274 +24485TIP3 H228848 7.979 0.036 21.313 0.1611 1.4184 -2.0392 +24486TIP3 OH228849 3.065 8.877 19.856 0.4110 -0.3488 -0.9387 +24486TIP3 H128850 3.077 8.921 19.772 0.6089 -2.1517 -1.8867 +24486TIP3 H228851 3.016 8.798 19.835 2.2118 -1.8865 0.2925 +24487TIP3 OH228852 3.315 5.257 18.650 0.0251 -0.2417 0.0314 +24487TIP3 H128853 3.295 5.166 18.672 -0.9567 -0.2213 -0.7359 +24487TIP3 H228854 3.409 5.265 18.668 0.2302 -1.5370 -0.3520 +24488TIP3 OH228855 1.037 11.495 1.013 -0.4524 0.3685 0.0226 +24488TIP3 H128856 0.943 11.515 1.011 -0.1878 1.9301 1.3526 +24488TIP3 H228857 1.046 11.430 1.083 -0.4436 0.7933 0.4146 +24489TIP3 OH228858 2.624 3.444 4.035 -0.2350 0.4517 0.2169 +24489TIP3 H128859 2.657 3.355 4.049 1.3302 0.9457 -0.2046 +24489TIP3 H228860 2.611 3.479 4.123 0.7046 0.3490 0.4102 +24490TIP3 OH228861 8.889 1.212 20.869 -0.6413 -0.3573 -0.3878 +24490TIP3 H128862 8.966 1.191 20.922 -0.8718 1.4427 0.7549 +24490TIP3 H228863 8.853 1.127 20.843 2.4024 -1.3003 -2.0468 +24491TIP3 OH228864 4.147 3.230 2.952 0.4021 0.1220 -0.2628 +24491TIP3 H128865 4.131 3.144 2.913 2.0027 -0.6858 0.7115 +24491TIP3 H228866 4.163 3.210 3.045 1.0533 1.4301 -0.0766 +24492TIP3 OH228867 8.658 2.525 0.703 -0.3716 0.7877 -0.5875 +24492TIP3 H128868 8.645 2.590 0.634 -0.4357 1.0560 -0.3209 +24492TIP3 H228869 8.678 2.444 0.655 0.5046 1.1805 -0.9095 +24493TIP3 OH228870 8.163 2.535 22.322 -0.1688 0.0029 -0.0173 +24493TIP3 H128871 8.105 2.500 22.390 1.2071 -2.5178 -0.0220 +24493TIP3 H228872 8.237 2.474 22.320 1.4138 1.8550 -1.5441 +24494TIP3 OH228873 0.980 0.191 3.571 1.3037 -0.1552 -0.2349 +24494TIP3 H128874 1.046 0.230 3.628 0.5120 -0.7084 1.1076 +24494TIP3 H228875 0.897 0.226 3.603 0.6955 -1.8618 0.1247 +24495TIP3 OH228876 1.206 3.276 23.273 0.5307 -0.0452 0.3231 +24495TIP3 H128877 1.270 3.344 23.293 1.4028 -0.4745 -0.8919 +24495TIP3 H228878 1.142 3.318 23.216 1.4704 -0.3862 -1.0359 +24496TIP3 OH228879 8.270 1.217 21.239 -0.0209 -0.3871 -0.0175 +24496TIP3 H128880 8.213 1.212 21.162 -0.5888 -0.8885 0.4337 +24496TIP3 H228881 8.348 1.168 21.215 0.8686 1.4466 -1.1601 +24497TIP3 OH228882 5.252 6.231 19.527 -0.3545 0.8490 0.4026 +24497TIP3 H128883 5.241 6.215 19.434 0.3590 0.9999 0.2877 +24497TIP3 H228884 5.324 6.174 19.553 -1.6277 -0.4760 1.2322 +24498TIP3 OH228885 9.858 4.501 22.430 0.0846 -0.3232 0.0012 +24498TIP3 H128886 9.887 4.592 22.430 -0.6660 -0.0055 2.3504 +24498TIP3 H228887 9.928 4.454 22.475 0.6422 -1.0154 -1.5281 +24499TIP3 OH228888 4.693 1.146 2.987 -0.1387 -0.0937 0.5138 +24499TIP3 H128889 4.712 1.069 3.039 0.4255 -0.6197 -0.4436 +24499TIP3 H228890 4.667 1.112 2.901 -0.8368 0.7513 0.3669 +24500TIP3 OH228891 4.021 0.306 12.917 -0.5530 -0.3351 0.2649 +24500TIP3 H128892 4.030 0.369 12.846 -1.2513 -1.4480 -0.8573 +24500TIP3 H228893 3.978 0.355 12.987 -0.1200 0.7045 -0.1697 +24501TIP3 OH228894 11.194 0.440 0.512 0.7136 0.1646 -0.0135 +24501TIP3 H128895 11.153 0.489 0.441 0.1921 -0.6167 -0.2626 +24501TIP3 H228896 11.122 0.422 0.573 0.8577 -0.4434 -0.0136 +24502TIP3 OH228897 9.497 4.249 1.074 0.0671 -0.2639 0.6598 +24502TIP3 H128898 9.494 4.244 0.979 -0.8782 -0.1981 0.6763 +24502TIP3 H228899 9.589 4.233 1.096 0.3056 -0.2077 -0.2606 +24503TIP3 OH228900 9.482 1.585 19.718 0.3196 -0.8333 0.0084 +24503TIP3 H128901 9.474 1.497 19.752 -1.2128 -0.8196 -0.2570 +24503TIP3 H228902 9.392 1.613 19.701 0.6774 1.1793 1.0873 +24504TIP3 OH228903 0.906 7.371 23.510 -0.6110 0.1357 -0.0117 +24504TIP3 H128904 0.852 7.450 23.519 -2.1658 -0.9237 0.4399 +24504TIP3 H228905 0.854 7.302 23.552 1.3163 -0.8812 0.8141 +24505TIP3 OH228906 5.260 6.191 0.530 -0.3769 0.6444 0.1662 +24505TIP3 H128907 5.179 6.173 0.481 0.4011 3.0655 -2.2546 +24505TIP3 H228908 5.311 6.111 0.522 -1.3731 0.0721 -0.7338 +24506TIP3 OH228909 2.811 7.838 23.369 -0.2693 0.1499 -0.1064 +24506TIP3 H128910 2.723 7.834 23.406 -0.3999 0.5216 -0.3765 +24506TIP3 H228911 2.833 7.931 23.369 -0.0202 0.0920 -0.3823 +24507TIP3 OH228912 6.780 10.514 2.898 -0.3357 0.2256 0.4740 +24507TIP3 H128913 6.740 10.464 2.827 0.3667 0.5140 -0.1314 +24507TIP3 H228914 6.717 10.585 2.915 0.0922 0.9378 -0.7705 +24508TIP3 OH228915 3.000 5.696 3.713 -0.5399 -0.0137 -0.4029 +24508TIP3 H128916 3.018 5.726 3.802 -0.1571 -1.0513 -0.1177 +24508TIP3 H228917 3.085 5.701 3.668 -0.6892 0.3077 -0.6563 +24509TIP3 OH228918 9.538 11.664 9.634 -0.0931 -0.4677 0.3198 +24509TIP3 H128919 9.567 11.644 9.545 -1.5329 -1.9959 0.1513 +24509TIP3 H228920 9.460 11.610 9.647 -1.1875 1.3263 1.7477 +24510TIP3 OH228921 4.505 2.925 2.935 0.0002 -0.7374 -0.3608 +24510TIP3 H128922 4.583 2.977 2.918 -0.1607 -0.1477 0.6564 +24510TIP3 H228923 4.463 2.967 3.010 -1.1270 -1.2351 -0.6900 +24511TIP3 OH228924 4.171 6.166 22.893 0.2003 0.1764 0.3271 +24511TIP3 H128925 4.207 6.133 22.811 0.7420 0.5169 0.4227 +24511TIP3 H228926 4.236 6.142 22.959 0.2337 0.7413 0.5087 +24512TIP3 OH228927 3.556 3.540 2.374 0.1300 0.7236 0.0900 +24512TIP3 H128928 3.486 3.484 2.406 -0.1204 0.9374 -0.0738 +24512TIP3 H228929 3.511 3.614 2.333 0.4391 2.0685 2.0599 +24513TIP3 OH228930 6.946 8.187 12.683 0.6076 0.4144 0.1194 +24513TIP3 H128931 6.958 8.153 12.594 -1.1402 0.1374 -0.0429 +24513TIP3 H228932 6.999 8.130 12.738 -0.3476 -1.0712 -0.4470 +24514TIP3 OH228933 11.111 2.716 20.151 -0.2668 -0.5376 -0.0289 +24514TIP3 H128934 11.099 2.711 20.246 -0.8649 0.1086 -0.0606 +24514TIP3 H228935 11.023 2.715 20.115 -0.1636 1.2443 -0.4509 +24515TIP3 OH228936 4.321 2.110 7.763 -0.7333 0.1460 -0.2755 +24515TIP3 H128937 4.411 2.090 7.738 -0.8480 0.6692 -1.1556 +24515TIP3 H228938 4.316 2.206 7.765 -1.8187 0.2067 -2.5018 +24516TIP3 OH228939 6.366 4.446 0.974 -0.1281 0.3239 0.0921 +24516TIP3 H128940 6.392 4.365 0.929 1.7262 1.6750 -1.4580 +24516TIP3 H228941 6.346 4.507 0.903 0.7270 1.8805 1.1357 +24517TIP3 OH228942 0.009 2.214 23.442 0.4490 0.5213 0.3127 +24517TIP3 H128943 -0.010 2.298 23.484 0.4067 0.7907 -0.2363 +24517TIP3 H228944 0.102 2.200 23.457 0.2668 0.2038 1.2164 +24518TIP3 OH228945 2.237 11.292 20.895 0.2085 0.1784 0.2034 +24518TIP3 H128946 2.310 11.354 20.894 0.8195 -0.5202 0.4726 +24518TIP3 H228947 2.210 11.285 20.804 1.4736 -0.7018 -0.1173 +24519TIP3 OH228948 2.469 4.297 2.982 0.6486 0.4545 -0.2825 +24519TIP3 H128949 2.515 4.248 3.051 1.1478 0.8659 -0.3153 +24519TIP3 H228950 2.480 4.243 2.904 0.6509 0.3117 -0.1850 +24520TIP3 OH228951 4.068 4.252 20.646 -0.1499 -0.0790 -0.4087 +24520TIP3 H128952 4.051 4.196 20.570 -2.3885 0.4143 -0.3479 +24520TIP3 H228953 4.114 4.328 20.611 -0.2934 -0.3091 -1.1143 +24521TIP3 OH228954 2.630 10.923 23.166 0.1638 -0.2066 0.3114 +24521TIP3 H128955 2.715 10.909 23.208 -0.7979 -1.1717 2.0756 +24521TIP3 H228956 2.650 10.931 23.073 2.5043 2.8372 0.9170 +24522TIP3 OH228957 7.026 3.796 8.893 0.1432 -0.1080 0.0504 +24522TIP3 H128958 7.006 3.802 8.986 1.8436 -0.4281 0.4794 +24522TIP3 H228959 7.044 3.703 8.878 -0.0159 -0.0438 -0.5708 +24523TIP3 OH228960 1.061 1.836 23.405 0.3734 0.2865 -0.1502 +24523TIP3 H128961 1.048 1.850 23.312 0.1137 2.6351 0.1914 +24523TIP3 H228962 1.040 1.920 23.446 2.2668 -0.1088 1.8559 +24524TIP3 OH228963 0.711 3.267 22.980 -0.2632 -0.0029 -0.6583 +24524TIP3 H128964 0.724 3.226 22.895 1.1741 -0.1824 -0.3750 +24524TIP3 H228965 0.770 3.342 22.980 -0.6568 0.3134 -0.0258 +24525TIP3 OH228966 7.902 11.379 1.066 0.0519 -0.2125 0.1798 +24525TIP3 H128967 7.938 11.462 1.096 -1.9830 0.6113 0.5159 +24525TIP3 H228968 7.970 11.315 1.087 1.2066 1.1993 0.9630 +24526TIP3 OH228969 1.059 2.562 19.427 0.1405 -0.3723 -0.0906 +24526TIP3 H128970 1.102 2.485 19.388 2.1941 0.3166 0.6711 +24526TIP3 H228971 1.003 2.596 19.357 0.7115 -1.4317 -1.1001 +24527TIP3 OH228972 5.304 10.753 3.954 -0.5114 -0.3622 0.4458 +24527TIP3 H128973 5.376 10.787 3.901 0.0054 0.2315 1.4782 +24527TIP3 H228974 5.225 10.770 3.903 0.1312 -1.7564 -1.0785 +24528TIP3 OH228975 11.518 7.573 2.107 0.4287 -0.6789 0.6437 +24528TIP3 H128976 11.494 7.664 2.123 1.3349 -0.7068 2.3973 +24528TIP3 H228977 11.505 7.560 2.013 -1.6848 0.6459 0.7172 +24529TIP3 OH228978 9.952 11.633 8.998 -0.4318 -0.3243 0.3218 +24529TIP3 H128979 10.015 11.574 9.039 -1.9187 -1.2900 1.3612 +24529TIP3 H228980 9.936 11.701 9.063 -0.4806 -0.0974 0.0756 +24530TIP3 OH228981 3.885 8.761 11.007 0.2139 -0.3330 -0.2933 +24530TIP3 H128982 3.893 8.842 10.956 0.8855 0.3379 0.8450 +24530TIP3 H228983 3.841 8.789 11.087 -0.0468 -1.2126 -0.1286 +24531TIP3 OH228984 4.093 7.904 22.899 -0.5572 -0.3607 -0.3966 +24531TIP3 H128985 4.065 7.843 22.830 0.2100 -2.3571 0.9685 +24531TIP3 H228986 4.181 7.932 22.872 -1.0124 0.3931 -1.1570 +24532TIP3 OH228987 1.255 11.333 1.421 -0.2833 -0.7465 -0.3531 +24532TIP3 H128988 1.276 11.424 1.442 -1.1008 -0.5185 -0.4973 +24532TIP3 H228989 1.177 11.314 1.472 0.5472 -1.7522 0.5865 +24533TIP3 OH228990 9.469 6.970 20.310 -0.3628 0.1509 -0.2849 +24533TIP3 H128991 9.506 7.035 20.250 1.1319 -1.5362 -1.2705 +24533TIP3 H228992 9.428 6.905 20.253 -0.4439 -0.5936 0.6015 +24534TIP3 OH228993 4.079 4.086 2.404 -0.4115 0.2526 0.1860 +24534TIP3 H128994 4.079 4.034 2.324 1.7434 -0.2902 0.4893 +24534TIP3 H228995 4.028 4.034 2.466 -1.5654 0.3868 -0.6195 +24535TIP3 OH228996 2.225 8.027 19.698 0.4936 0.6218 -0.1141 +24535TIP3 H128997 2.224 8.061 19.609 -2.2130 -0.8941 -0.7516 +24535TIP3 H228998 2.259 7.937 19.689 3.7741 1.5994 1.0041 +24536TIP3 OH228999 11.640 1.362 19.571 -0.0164 -0.4858 -0.2434 +24536TIP3 H129000 11.608 1.275 19.591 0.9780 -0.9483 -0.5897 +24536TIP3 H229001 11.562 1.412 19.546 -0.7055 -1.0299 0.7365 +24537TIP3 OH229002 1.216 9.509 15.340 -0.2126 -0.3372 -0.0344 +24537TIP3 H129003 1.151 9.555 15.393 -0.7536 -1.1284 0.0038 +24537TIP3 H229004 1.284 9.575 15.323 0.4894 -0.3243 2.4817 +24538TIP3 OH229005 11.285 5.981 23.441 0.1507 -0.3369 0.0540 +24538TIP3 H129006 11.208 5.997 23.387 0.4212 -0.3661 -0.3421 +24538TIP3 H229007 11.250 5.957 23.527 -0.2859 0.9984 0.2778 +24539TIP3 OH229008 2.755 1.484 15.068 0.0015 0.4373 -0.7233 +24539TIP3 H129009 2.846 1.468 15.095 -0.3430 -0.4500 -0.0520 +24539TIP3 H229010 2.753 1.463 14.975 -0.7046 -5.3138 0.2054 +24540TIP3 OH229011 3.519 7.436 1.741 0.8460 0.2473 -0.0044 +24540TIP3 H129012 3.579 7.414 1.670 0.1332 2.3675 -1.3574 +24540TIP3 H229013 3.433 7.409 1.709 0.6383 0.3629 0.4460 +24541TIP3 OH229014 9.096 10.866 0.161 0.6029 0.3451 -0.0099 +24541TIP3 H129015 9.188 10.892 0.170 0.5962 0.7412 -0.9589 +24541TIP3 H229016 9.097 10.797 0.095 0.4012 -0.8559 1.2027 +24542TIP3 OH229017 1.323 6.507 19.841 -0.4075 0.0541 0.0135 +24542TIP3 H129018 1.252 6.446 19.859 -2.9851 2.8623 0.2796 +24542TIP3 H229019 1.361 6.525 19.927 -0.1779 -0.5526 0.0408 +24543TIP3 OH229020 10.801 4.480 1.383 0.1846 -0.7739 -0.9357 +24543TIP3 H129021 10.879 4.500 1.434 0.3287 -0.9141 -1.0957 +24543TIP3 H229022 10.767 4.399 1.421 -0.6062 -0.0455 -0.0510 +24544TIP3 OH229023 11.366 11.322 20.723 0.2248 0.1870 0.5119 +24544TIP3 H129024 11.287 11.375 20.733 0.7305 1.1817 -0.5754 +24544TIP3 H229025 11.401 11.314 20.812 -0.8751 0.0687 0.9458 +24545TIP3 OH229026 7.524 0.939 10.251 0.2759 -0.0270 0.5656 +24545TIP3 H129027 7.584 1.013 10.245 -0.8198 0.9304 1.0398 +24545TIP3 H229028 7.480 0.951 10.335 -0.4124 -0.8499 0.3350 +24546TIP3 OH229029 8.776 7.187 4.251 -0.0740 -0.3985 -0.5688 +24546TIP3 H129030 8.854 7.155 4.296 1.0505 1.3167 -1.1707 +24546TIP3 H229031 8.777 7.143 4.167 1.8345 1.5203 -1.6598 +24547TIP3 OH229032 10.080 2.280 1.097 0.0361 -0.1704 0.4631 +24547TIP3 H129033 10.043 2.232 1.023 -1.5967 -0.6278 1.5149 +24547TIP3 H229034 10.021 2.355 1.109 1.4174 1.0284 0.0956 +24548TIP3 OH229035 9.889 6.153 0.623 -0.2618 -0.6094 0.5471 +24548TIP3 H129036 9.835 6.172 0.547 -0.1914 -0.6178 0.4952 +24548TIP3 H229037 9.976 6.186 0.600 -0.2352 -0.6306 0.6148 +24549TIP3 OH229038 9.983 4.239 21.006 0.0363 -0.1302 -0.7728 +24549TIP3 H129039 9.923 4.218 21.078 -0.2982 -0.5768 -1.1710 +24549TIP3 H229040 9.926 4.272 20.937 0.1679 -1.1011 -1.3639 +24550TIP3 OH229041 3.733 2.899 1.485 -0.3900 0.7949 -0.7026 +24550TIP3 H129042 3.824 2.872 1.471 -0.0923 0.2783 1.7644 +24550TIP3 H229043 3.736 2.995 1.487 0.0640 0.7842 -0.8131 +24551TIP3 OH229044 4.742 9.418 1.139 0.1889 0.4872 -0.0696 +24551TIP3 H129045 4.667 9.457 1.094 0.0131 -1.1175 -1.2408 +24551TIP3 H229046 4.808 9.408 1.071 1.1488 0.9882 0.7470 +24552TIP3 OH229047 9.012 4.331 21.468 0.0397 -0.3327 0.4092 +24552TIP3 H129048 9.037 4.331 21.375 0.6716 -0.5767 0.5769 +24552TIP3 H229049 8.967 4.248 21.481 1.3441 -1.0082 0.6872 +24553TIP3 OH229050 6.625 1.685 14.236 0.0483 -0.1696 -0.0372 +24553TIP3 H129051 6.625 1.781 14.232 1.4107 -0.1932 -1.6555 +24553TIP3 H229052 6.698 1.658 14.180 0.4708 -2.1385 1.3352 +24554TIP3 OH229053 1.559 11.334 20.453 0.1787 0.8193 -0.2726 +24554TIP3 H129054 1.505 11.390 20.396 0.6530 1.2698 -0.2856 +24554TIP3 H229055 1.579 11.258 20.399 1.0146 1.4559 -0.8905 +24555TIP3 OH229056 2.414 4.487 1.383 0.4047 -0.4383 -0.5907 +24555TIP3 H129057 2.425 4.582 1.376 0.0942 -0.2243 1.2594 +24555TIP3 H229058 2.321 4.472 1.372 0.4002 -0.4826 -0.4944 +24556TIP3 OH229059 9.485 3.804 1.932 -0.3315 -0.5508 -0.1965 +24556TIP3 H129060 9.398 3.771 1.908 -0.3916 0.3262 -1.2880 +24556TIP3 H229061 9.505 3.869 1.865 1.4871 -1.2377 -0.3794 +24557TIP3 OH229062 1.138 8.309 13.387 0.1006 -0.3618 -0.8151 +24557TIP3 H129063 1.165 8.274 13.472 0.1765 -0.4566 -0.8782 +24557TIP3 H229064 1.087 8.238 13.347 -0.0074 -0.2858 -0.8132 +24558TIP3 OH229065 0.850 6.363 1.782 0.1158 -0.1922 0.4159 +24558TIP3 H129066 0.831 6.454 1.805 -1.9072 -0.5456 0.3460 +24558TIP3 H229067 0.858 6.364 1.687 1.6844 0.1504 0.5334 +24559TIP3 OH229068 6.729 2.219 3.400 -0.4280 0.0507 0.4781 +24559TIP3 H129069 6.697 2.200 3.489 1.3285 -1.4523 0.8573 +24559TIP3 H229070 6.806 2.163 3.390 -1.4000 -0.9368 -2.5458 +24560TIP3 OH229071 1.259 10.229 3.775 -0.6380 -0.0040 -0.1853 +24560TIP3 H129072 1.352 10.230 3.800 -0.9674 -0.4915 1.1526 +24560TIP3 H229073 1.258 10.266 3.687 0.8298 0.0038 -0.2323 +24561TIP3 OH229074 0.610 10.813 11.130 0.4053 -0.9177 -0.5185 +24561TIP3 H129075 0.655 10.897 11.120 -1.9088 0.6099 0.9369 +24561TIP3 H229076 0.633 10.784 11.219 1.1433 -1.8464 -0.9909 +24562TIP3 OH229077 2.714 9.650 2.566 0.4738 -0.5736 -0.2330 +24562TIP3 H129078 2.675 9.573 2.607 0.2874 0.6005 1.9434 +24562TIP3 H229079 2.654 9.672 2.495 0.3091 -2.1561 -0.6295 +24563TIP3 OH229080 7.558 0.571 2.087 1.0324 0.1655 -0.5189 +24563TIP3 H129081 7.630 0.611 2.136 2.1663 -0.1596 -1.8349 +24563TIP3 H229082 7.535 0.493 2.137 3.0833 -0.9124 -1.1236 +24564TIP3 OH229083 8.470 10.630 22.348 -0.0894 -0.1921 0.0673 +24564TIP3 H129084 8.415 10.675 22.412 0.3646 0.8041 -0.2197 +24564TIP3 H229085 8.559 10.641 22.381 0.2932 1.4569 -1.3420 +24565TIP3 OH229086 11.006 0.013 1.792 0.1305 -0.5495 -0.1325 +24565TIP3 H129087 10.937 0.078 1.779 0.5557 -0.2329 -0.8594 +24565TIP3 H229088 10.973 -0.066 1.750 -1.4825 -1.6203 2.8612 +24566TIP3 OH229089 4.108 10.822 8.544 -0.3718 0.0858 1.0298 +24566TIP3 H129090 4.100 10.861 8.631 -1.0226 0.2303 0.9122 +24566TIP3 H229091 4.130 10.731 8.560 1.6995 0.5893 1.3028 +24567TIP3 OH229092 7.316 4.444 20.641 -0.2330 0.4912 0.0152 +24567TIP3 H129093 7.264 4.365 20.659 2.0377 -1.0617 0.1647 +24567TIP3 H229094 7.351 4.469 20.727 1.4329 -0.1371 -0.4530 +24568TIP3 OH229095 3.334 8.609 3.495 0.0699 -0.0122 0.0996 +24568TIP3 H129096 3.297 8.694 3.472 0.3491 0.1870 0.3776 +24568TIP3 H229097 3.399 8.592 3.426 0.2265 0.1411 0.2077 +24569TIP3 OH229098 9.514 2.465 4.334 -0.1138 0.2659 -0.2763 +24569TIP3 H129099 9.429 2.507 4.317 0.0758 0.9275 0.3695 +24569TIP3 H229100 9.578 2.532 4.313 0.2074 0.1855 0.4279 +24570TIP3 OH229101 6.224 1.742 2.564 0.2269 -0.4910 0.5828 +24570TIP3 H129102 6.211 1.716 2.655 0.4763 0.2579 0.8378 +24570TIP3 H229103 6.250 1.834 2.568 0.4061 -0.4927 -0.2350 +24571TIP3 OH229104 7.206 1.945 13.130 0.3004 -0.3520 0.4197 +24571TIP3 H129105 7.301 1.953 13.122 0.2502 -0.9795 -1.2589 +24571TIP3 H229106 7.177 2.033 13.155 1.3717 -0.3616 1.8445 +24572TIP3 OH229107 4.558 3.903 23.536 0.2239 0.4312 0.8506 +24572TIP3 H129108 4.469 3.872 23.550 -0.6779 2.0482 -0.8347 +24572TIP3 H229109 4.567 3.978 23.595 0.8849 -0.3625 1.7950 +24573TIP3 OH229110 11.105 3.595 9.167 0.4326 -0.4516 0.0261 +24573TIP3 H129111 11.159 3.673 9.182 -1.5596 1.1146 -0.5822 +24573TIP3 H229112 11.066 3.577 9.253 1.1454 -1.0083 0.2435 +24574TIP3 OH229113 0.422 9.696 21.658 -0.0865 -0.4251 0.4951 +24574TIP3 H129114 0.327 9.700 21.662 -0.2668 -2.0085 -0.9325 +24574TIP3 H229115 0.441 9.672 21.567 1.8474 2.8423 -0.1420 +24575TIP3 OH229116 10.375 10.034 8.509 -0.4816 -0.0481 0.3510 +24575TIP3 H129117 10.294 10.029 8.561 -0.7282 -0.8073 -0.1033 +24575TIP3 H229118 10.373 9.957 8.454 -0.4350 0.9675 -1.1253 +24576TIP3 OH229119 2.564 3.429 2.223 -0.0239 -0.4235 0.6486 +24576TIP3 H129120 2.603 3.366 2.162 1.5549 0.4107 0.7432 +24576TIP3 H229121 2.555 3.380 2.305 -0.7678 -1.1113 0.1762 +24577TIP3 OH229122 4.229 8.863 12.393 0.0804 -0.1178 0.4502 +24577TIP3 H129123 4.183 8.813 12.461 1.5274 1.4013 2.7150 +24577TIP3 H229124 4.315 8.881 12.432 1.4312 -0.1369 -2.3225 +24578TIP3 OH229125 4.308 10.370 12.349 0.5269 -0.3441 0.5829 +24578TIP3 H129126 4.310 10.336 12.260 -1.7004 -0.8079 0.6442 +24578TIP3 H229127 4.258 10.451 12.344 -0.3561 -0.8045 1.5095 +24579TIP3 OH229128 1.140 5.940 2.659 -0.3194 -0.0979 0.2957 +24579TIP3 H129129 1.057 5.900 2.685 -0.3169 -0.2734 0.0413 +24579TIP3 H229130 1.131 5.954 2.565 -0.1563 0.1141 0.3114 +24580TIP3 OH229131 9.114 1.314 21.777 -0.2320 -0.4217 0.0815 +24580TIP3 H129132 9.147 1.381 21.717 -1.3269 -1.0910 -1.3356 +24580TIP3 H229133 9.100 1.360 21.859 1.0221 0.5983 -0.2546 +24581TIP3 OH229134 5.913 1.214 8.849 -0.7658 0.0726 0.1271 +24581TIP3 H129135 5.963 1.186 8.926 -0.5451 0.3636 0.0919 +24581TIP3 H229136 5.835 1.159 8.850 -0.2708 -0.6416 -0.0267 +24582TIP3 OH229137 1.482 3.111 19.332 0.5661 0.4793 -0.2866 +24582TIP3 H129138 1.456 3.118 19.424 0.4572 0.5408 -0.3219 +24582TIP3 H229139 1.408 3.148 19.284 1.1247 1.5653 -0.3432 +24583TIP3 OH229140 6.973 7.750 3.151 -0.2745 0.4104 -0.0550 +24583TIP3 H129141 6.883 7.779 3.136 -1.1952 -1.7785 0.8864 +24583TIP3 H229142 6.966 7.656 3.166 2.0861 0.3232 0.8968 +24584TIP3 OH229143 3.270 8.684 22.277 0.3262 0.1942 0.1630 +24584TIP3 H129144 3.193 8.712 22.327 -0.4498 0.8544 -1.3427 +24584TIP3 H229145 3.254 8.591 22.260 1.1181 -0.3181 2.0057 +24585TIP3 OH229146 1.086 11.504 20.240 0.8604 -0.0238 0.2416 +24585TIP3 H129147 1.027 11.478 20.169 0.3539 0.5516 0.4431 +24585TIP3 H229148 1.045 11.470 20.319 0.5520 0.7677 0.4309 +24586TIP3 OH229149 7.174 7.220 10.269 0.1945 -0.0259 0.6022 +24586TIP3 H129150 7.158 7.314 10.259 -1.0891 -0.4110 -1.9521 +24586TIP3 H229151 7.153 7.183 10.183 -0.0044 -2.7621 1.7158 +24587TIP3 OH229152 1.111 8.459 21.035 0.5896 0.6652 -0.1929 +24587TIP3 H129153 1.132 8.471 20.943 0.3435 1.5609 -0.1458 +24587TIP3 H229154 1.076 8.370 21.041 -1.1259 1.2286 -1.2961 +24588TIP3 OH229155 2.840 9.460 1.632 -0.0664 0.4681 -0.3735 +24588TIP3 H129156 2.829 9.554 1.641 1.4183 0.9524 -2.5904 +24588TIP3 H229157 2.912 9.451 1.569 -0.5422 -2.1462 -0.6481 +24589TIP3 OH229158 2.380 3.569 9.070 -0.4121 0.5617 -0.3623 +24589TIP3 H129159 2.324 3.505 9.113 -0.7133 1.4772 0.6370 +24589TIP3 H229160 2.459 3.520 9.047 -0.3611 -0.0188 0.9899 +24590TIP3 OH229161 6.855 3.976 8.695 0.6782 -0.1411 -0.1540 +24590TIP3 H129162 6.889 3.977 8.785 -0.6832 -0.7745 0.3951 +24590TIP3 H229163 6.801 4.054 8.689 -0.1340 -0.6762 -0.0325 +24591TIP3 OH229164 5.203 7.687 2.925 -0.5822 0.2463 0.1635 +24591TIP3 H129165 5.143 7.612 2.920 1.1882 -1.2456 -0.0241 +24591TIP3 H229166 5.204 7.710 3.017 1.0781 -1.9895 0.8045 +24592TIP3 OH229167 9.423 10.397 21.074 -0.3609 0.3505 -0.1936 +24592TIP3 H129168 9.410 10.483 21.035 -0.2223 1.4502 2.0055 +24592TIP3 H229169 9.474 10.348 21.009 -0.8373 1.7472 -1.6762 +24593TIP3 OH229170 5.123 4.508 2.790 -0.3415 0.2253 -0.6443 +24593TIP3 H129171 5.086 4.425 2.762 -2.5893 0.3536 1.5566 +24593TIP3 H229172 5.201 4.484 2.839 -1.7714 -0.8107 1.2589 +24594TIP3 OH229173 4.574 4.775 22.945 -0.0097 -0.0157 0.7840 +24594TIP3 H129174 4.635 4.830 22.995 -1.2283 -0.6988 3.2159 +24594TIP3 H229175 4.616 4.689 22.943 0.5768 0.2830 -0.4711 +24595TIP3 OH229176 9.980 2.352 2.772 -0.1711 0.3243 0.0690 +24595TIP3 H129177 10.028 2.284 2.726 -0.3142 0.2296 0.0570 +24595TIP3 H229178 9.898 2.310 2.799 -0.8959 0.8507 -1.1789 +24596TIP3 OH229179 10.800 8.758 9.624 0.0391 -0.5222 -0.1763 +24596TIP3 H129180 10.860 8.804 9.565 -0.1043 -0.3824 -0.2134 +24596TIP3 H229181 10.741 8.709 9.567 0.4983 -1.1489 -0.1272 +24597TIP3 OH229182 4.464 5.081 1.418 0.3569 -0.6997 0.7264 +24597TIP3 H129183 4.414 5.130 1.352 -0.5668 -0.9535 1.2187 +24597TIP3 H229184 4.556 5.097 1.395 0.0620 0.1500 0.0707 +24598TIP3 OH229185 0.876 5.102 10.007 0.0576 -0.1282 -0.4235 +24598TIP3 H129186 0.859 5.167 9.939 1.7200 0.0803 -0.6751 +24598TIP3 H229187 0.954 5.056 9.977 0.4223 -0.4992 1.0153 +24599TIP3 OH229188 0.246 3.989 1.358 0.0201 0.1386 0.0589 +24599TIP3 H129189 0.265 4.059 1.420 2.2522 1.0536 -1.5382 +24599TIP3 H229190 0.157 3.962 1.379 0.2535 1.2098 2.8348 +24600TIP3 OH229191 4.110 2.449 8.731 -0.2621 -0.0183 0.0748 +24600TIP3 H129192 4.022 2.477 8.706 -1.0259 -2.1684 0.1572 +24600TIP3 H229193 4.099 2.405 8.815 0.7369 -1.0086 -0.2718 +24601TIP3 OH229194 9.464 0.902 3.408 -0.4254 0.5843 0.4056 +24601TIP3 H129195 9.429 0.818 3.439 1.6603 -0.4555 0.0893 +24601TIP3 H229196 9.460 0.896 3.312 -0.3624 0.9068 0.3808 +24602TIP3 OH229197 2.722 11.381 2.218 0.3860 0.3538 0.0280 +24602TIP3 H129198 2.677 11.398 2.135 1.6338 1.6720 -0.4192 +24602TIP3 H229199 2.707 11.460 2.270 -2.8890 -1.5340 2.3590 +24603TIP3 OH229200 11.662 3.953 21.153 -0.4441 -0.3399 0.2061 +24603TIP3 H129201 11.742 4.003 21.136 -1.7471 1.8063 0.0713 +24603TIP3 H229202 11.641 3.914 21.068 1.4834 -2.6888 0.6699 +24604TIP3 OH229203 10.287 5.619 14.863 -0.1391 0.2919 -0.1242 +24604TIP3 H129204 10.351 5.646 14.797 1.3035 1.3257 1.6038 +24604TIP3 H229205 10.297 5.524 14.869 -0.1280 0.2118 -1.1896 +24605TIP3 OH229206 9.067 3.802 21.543 -0.7321 0.4725 -0.1566 +24605TIP3 H129207 9.137 3.833 21.600 0.2329 -1.1699 -0.3896 +24605TIP3 H229208 8.992 3.788 21.602 -0.3358 0.6035 0.3812 +24606TIP3 OH229209 4.573 5.655 14.758 -0.4720 -0.9363 0.1624 +24606TIP3 H129210 4.666 5.660 14.736 -0.4498 2.4332 0.4656 +24606TIP3 H229211 4.527 5.672 14.676 -0.5894 2.1150 0.7205 +24607TIP3 OH229212 11.656 3.485 1.295 -0.1979 -0.5244 0.0848 +24607TIP3 H129213 11.567 3.515 1.316 -0.5412 -1.4835 0.0249 +24607TIP3 H229214 11.683 3.435 1.372 0.1937 -0.4405 0.0001 +24608TIP3 OH229215 9.848 3.792 8.017 -0.3742 -0.2315 -0.0339 +24608TIP3 H129216 9.754 3.772 8.017 -0.5802 0.6233 1.4165 +24608TIP3 H229217 9.884 3.735 8.085 -0.2162 0.9302 0.8898 +24609TIP3 OH229218 9.191 2.394 2.189 -0.2949 -0.3314 -0.1874 +24609TIP3 H129219 9.259 2.336 2.224 -0.2386 -0.1085 0.0752 +24609TIP3 H229220 9.109 2.348 2.206 -0.2911 -0.0994 0.5004 +24610TIP3 OH229221 5.182 2.056 23.555 0.4809 0.6118 0.4838 +24610TIP3 H129222 5.261 2.069 23.608 1.0252 1.3664 -0.4715 +24610TIP3 H229223 5.215 2.036 23.468 -0.3988 -0.8601 0.4656 +24611TIP3 OH229224 7.785 6.121 2.419 -0.2236 -0.3358 0.0821 +24611TIP3 H129225 7.748 6.059 2.482 -0.0853 -2.8481 -2.1277 +24611TIP3 H229226 7.864 6.077 2.386 0.9027 1.8529 -0.3285 +24612TIP3 OH229227 4.404 8.763 19.003 -0.3054 -0.3342 0.0394 +24612TIP3 H129228 4.411 8.687 19.060 -0.2541 -0.0346 0.4305 +24612TIP3 H229229 4.473 8.750 18.937 -0.7739 -0.9923 -0.3341 +24613TIP3 OH229230 9.978 4.896 0.803 -0.2017 0.4184 -0.4421 +24613TIP3 H129231 9.910 4.867 0.864 -0.6825 -0.8824 -1.5676 +24613TIP3 H229232 9.962 4.990 0.792 0.3144 0.8584 1.9244 +24614TIP3 OH229233 1.129 5.833 0.273 -0.1500 0.0068 0.3227 +24614TIP3 H129234 1.136 5.925 0.249 0.1876 -0.2673 -0.6796 +24614TIP3 H229235 1.217 5.797 0.259 -0.9561 -1.1715 -2.4528 +24615TIP3 OH229236 0.627 7.389 0.913 0.2149 -0.3338 0.1536 +24615TIP3 H129237 0.682 7.416 0.987 0.2628 0.4446 -0.1581 +24615TIP3 H229238 0.537 7.406 0.942 0.3114 2.4543 -0.8725 +24616TIP3 OH229239 2.357 1.299 2.445 0.8838 0.2137 0.0537 +24616TIP3 H129240 2.373 1.209 2.474 -0.7388 -0.8880 -2.1700 +24616TIP3 H229241 2.413 1.311 2.369 -0.6126 0.1548 -1.1231 +24617TIP3 OH229242 4.402 6.593 22.586 -0.1902 0.0675 0.0609 +24617TIP3 H129243 4.414 6.619 22.677 -1.3976 -1.7180 0.7920 +24617TIP3 H229244 4.320 6.542 22.587 -0.2587 0.0741 -2.0338 +24618TIP3 OH229245 8.039 6.246 22.691 0.3275 -0.2211 -0.0110 +24618TIP3 H129246 8.103 6.248 22.762 0.0730 0.1831 0.2104 +24618TIP3 H229247 7.956 6.267 22.733 0.0906 -0.4985 -0.3413 +24619TIP3 OH229248 5.861 7.606 22.202 -0.1519 0.3421 -0.1130 +24619TIP3 H129249 5.796 7.536 22.199 -0.5541 0.7140 -0.0222 +24619TIP3 H229250 5.826 7.670 22.263 0.9802 -0.1197 1.0725 +24620TIP3 OH229251 8.363 0.704 3.990 -0.8126 0.4282 -0.2591 +24620TIP3 H129252 8.381 0.645 4.064 -1.4774 -0.4526 -0.7768 +24620TIP3 H229253 8.271 0.690 3.970 -0.6956 0.8069 -1.1234 +24621TIP3 OH229254 8.689 0.762 1.470 -0.2041 0.5089 0.4705 +24621TIP3 H129255 8.745 0.699 1.424 -1.0719 -0.3139 0.4997 +24621TIP3 H229256 8.604 0.719 1.475 -0.9854 1.9442 -0.0142 +24622TIP3 OH229257 1.593 0.890 9.494 0.2373 -0.2605 0.2706 +24622TIP3 H129258 1.673 0.887 9.442 0.3541 -0.5381 0.4698 +24622TIP3 H229259 1.602 0.820 9.557 -1.0107 -1.5950 -0.9536 +24623TIP3 OH229260 5.349 10.637 12.963 -0.8526 -0.2273 0.2244 +24623TIP3 H129261 5.336 10.647 13.058 -0.9755 -0.4297 0.2306 +24623TIP3 H229262 5.390 10.551 12.954 0.6475 0.4628 0.2085 +24624TIP3 OH229263 6.876 11.340 3.563 0.2170 -0.2294 -0.8560 +24624TIP3 H129264 6.879 11.246 3.584 0.7273 0.0623 0.5071 +24624TIP3 H229265 6.796 11.370 3.607 1.0388 0.3075 0.3226 +24625TIP3 OH229266 7.378 1.558 23.318 0.2535 -0.3092 0.2156 +24625TIP3 H129267 7.372 1.623 23.388 0.5217 0.7740 -0.7415 +24625TIP3 H229268 7.292 1.516 23.317 -0.0438 0.2787 0.6215 +24626TIP3 OH229269 5.720 6.621 23.552 0.5360 -0.3940 0.1116 +24626TIP3 H129270 5.638 6.652 23.515 0.5217 0.2363 0.6583 +24626TIP3 H229271 5.694 6.563 23.623 0.5671 -0.6114 -0.0534 +24627TIP3 OH229272 5.868 5.904 1.520 1.1105 -0.3138 -0.4883 +24627TIP3 H129273 5.795 5.961 1.496 1.1543 -0.0749 -0.0551 +24627TIP3 H229274 5.825 5.827 1.558 0.9041 -1.7165 -3.2622 +24628TIP3 OH229275 8.534 1.407 1.468 -0.6579 -0.0260 0.3635 +24628TIP3 H129276 8.464 1.352 1.433 -0.3443 -0.8838 1.0558 +24628TIP3 H229277 8.548 1.375 1.557 0.4294 0.3073 0.3318 +24629TIP3 OH229278 11.138 1.606 22.210 -0.1687 -0.1625 -0.3493 +24629TIP3 H129279 11.165 1.529 22.160 -0.5525 0.7323 -2.0344 +24629TIP3 H229280 11.205 1.671 22.191 0.5940 -0.2823 1.7074 +24630TIP3 OH229281 3.907 10.190 0.487 0.6904 -0.2168 -0.1105 +24630TIP3 H129282 3.949 10.216 0.569 2.4046 -0.0368 -0.9974 +24630TIP3 H229283 3.860 10.109 0.509 1.5779 -0.4714 0.9416 +24631TIP3 OH229284 3.478 7.436 23.174 0.2674 -0.1421 -0.5326 +24631TIP3 H129285 3.495 7.480 23.257 -1.3140 2.2422 -1.3556 +24631TIP3 H229286 3.551 7.461 23.118 0.8081 -0.9241 -0.2024 +24632TIP3 OH229287 2.065 8.902 20.214 -0.0356 0.0966 -0.9542 +24632TIP3 H129288 1.991 8.888 20.154 -1.2554 1.0353 0.2517 +24632TIP3 H229289 2.056 8.832 20.279 -1.6149 1.8001 0.7840 +24633TIP3 OH229290 5.272 6.457 11.141 -0.2455 -0.1985 0.0244 +24633TIP3 H129291 5.237 6.546 11.146 -0.5948 -0.3639 0.6976 +24633TIP3 H229292 5.311 6.451 11.054 0.1569 0.7482 0.1270 +24634TIP3 OH229293 7.371 4.354 12.676 -0.4683 -0.0072 0.1214 +24634TIP3 H129294 7.361 4.446 12.649 -1.8538 -0.4804 -1.1279 +24634TIP3 H229295 7.420 4.358 12.758 2.2877 1.6510 -1.4794 +24635TIP3 OH229296 10.259 11.284 21.630 -0.2578 0.4622 0.1233 +24635TIP3 H129297 10.236 11.371 21.597 0.9604 0.9265 0.4342 +24635TIP3 H229298 10.257 11.228 21.552 -0.6872 0.8397 -0.1448 +24636TIP3 OH229299 3.966 10.739 20.791 -0.9925 -0.2762 -0.1500 +24636TIP3 H129300 3.949 10.746 20.885 -1.3164 -1.2655 -0.1197 +24636TIP3 H229301 4.039 10.798 20.775 -0.0897 -1.0482 0.9729 +24637TIP3 OH229302 2.282 2.422 3.270 -0.3779 -0.1896 0.5990 +24637TIP3 H129303 2.252 2.359 3.336 0.3888 -0.6576 0.5065 +24637TIP3 H229304 2.368 2.449 3.300 -0.2619 0.0225 0.0819 +24638TIP3 OH229305 4.665 4.711 21.554 -0.2212 -0.0931 0.1890 +24638TIP3 H129306 4.599 4.650 21.521 -0.2306 -0.9324 1.6760 +24638TIP3 H229307 4.615 4.779 21.598 -0.1200 -0.5635 1.0449 +24639TIP3 OH229308 3.768 5.173 11.063 0.1375 0.1691 -0.3328 +24639TIP3 H129309 3.679 5.193 11.035 0.3729 -0.5119 -1.6064 +24639TIP3 H229310 3.760 5.158 11.158 -1.2749 -0.8477 -0.5812 +24640TIP3 OH229311 4.534 5.814 19.005 0.2869 0.6404 -0.5780 +24640TIP3 H129312 4.464 5.872 18.975 1.1732 0.7344 -2.6232 +24640TIP3 H229313 4.566 5.855 19.085 -1.6461 0.8399 0.1442 +24641TIP3 OH229314 3.126 6.302 3.970 -0.1187 0.0348 -0.1728 +24641TIP3 H129315 3.064 6.355 4.020 -0.5813 0.1524 -0.8445 +24641TIP3 H229316 3.110 6.212 3.998 0.7984 0.2511 1.1114 +24642TIP3 OH229317 9.135 0.877 21.528 0.6984 -0.1894 -0.2339 +24642TIP3 H129318 9.113 0.947 21.591 -1.7249 -0.9392 -0.1326 +24642TIP3 H229319 9.112 0.796 21.574 3.4242 -1.1188 -0.3658 +24643TIP3 OH229320 2.128 5.444 19.201 0.3184 1.0142 0.2525 +24643TIP3 H129321 2.149 5.452 19.108 1.1147 1.2616 0.4495 +24643TIP3 H229322 2.212 5.444 19.246 0.0753 -1.1493 0.8474 +24644TIP3 OH229323 4.014 9.788 20.763 -0.1573 0.2155 -0.4373 +24644TIP3 H129324 4.014 9.883 20.751 0.4769 0.3202 0.2990 +24644TIP3 H229325 4.103 9.767 20.793 -0.0847 -0.7047 -1.2168 +24645TIP3 OH229326 1.070 2.855 2.343 -0.0264 0.5089 0.3634 +24645TIP3 H129327 1.061 2.944 2.377 -0.1045 -0.5893 3.5865 +24645TIP3 H229328 1.045 2.799 2.417 1.5347 -2.2265 -1.0331 +24646TIP3 OH229329 3.826 9.425 23.457 0.7681 0.5751 -0.5545 +24646TIP3 H129330 3.839 9.338 23.495 -1.1354 0.7211 0.5941 +24646TIP3 H229331 3.744 9.417 23.408 0.9385 1.5315 -1.0090 +24647TIP3 OH229332 2.461 2.805 23.342 -0.2196 0.4524 0.1871 +24647TIP3 H129333 2.403 2.733 23.369 -0.0617 0.5502 0.8087 +24647TIP3 H229334 2.403 2.879 23.329 -0.1040 0.9482 2.2326 +24648TIP3 OH229335 0.050 4.037 22.044 0.0610 -0.5993 -0.0206 +24648TIP3 H129336 0.003 4.081 21.973 -0.6308 -0.0781 0.7258 +24648TIP3 H229337 0.096 4.108 22.089 -1.2110 -0.5695 1.3088 +24649TIP3 OH229338 0.392 11.061 7.725 0.0981 0.5014 -0.0619 +24649TIP3 H129339 0.333 11.035 7.655 1.3220 3.2070 -2.2704 +24649TIP3 H229340 0.334 11.091 7.795 -1.1655 1.6117 -1.5387 +24650TIP3 OH229341 1.000 7.648 0.627 1.0720 0.1716 -0.1501 +24650TIP3 H129342 1.016 7.554 0.637 2.9452 0.4631 0.0161 +24650TIP3 H229343 1.086 7.685 0.605 0.1466 1.6973 -1.4619 +24651TIP3 OH229344 3.420 6.062 20.509 0.6498 0.1134 -0.6466 +24651TIP3 H129345 3.439 6.060 20.415 0.9302 0.6968 -0.6036 +24651TIP3 H229346 3.329 6.090 20.515 1.3005 2.3955 -0.6752 +24652TIP3 OH229347 5.462 1.612 20.180 -0.0410 -0.4066 -0.5042 +24652TIP3 H129348 5.423 1.611 20.092 -1.0990 0.3383 -0.0598 +24652TIP3 H229349 5.495 1.701 20.191 -2.3791 0.3789 0.8656 +24653TIP3 OH229350 3.830 0.320 3.520 0.2627 -0.1194 -0.2160 +24653TIP3 H129351 3.857 0.234 3.552 -0.9897 -0.2897 0.4597 +24653TIP3 H229352 3.893 0.341 3.452 1.9172 -0.5966 1.0898 +24654TIP3 OH229353 3.622 4.406 3.479 0.3791 0.2390 0.6972 +24654TIP3 H129354 3.560 4.476 3.458 1.4702 1.7198 2.0692 +24654TIP3 H229355 3.620 4.348 3.404 -1.5513 1.0412 0.0656 +24655TIP3 OH229356 10.544 4.463 3.779 0.1351 -0.0155 -0.3262 +24655TIP3 H129357 10.576 4.552 3.761 0.1382 -0.3076 -1.8996 +24655TIP3 H229358 10.622 4.409 3.778 0.1452 -0.0323 0.7393 +24656TIP3 OH229359 5.661 5.281 20.813 0.5686 -0.2335 -0.1092 +24656TIP3 H129360 5.610 5.218 20.864 -0.1122 0.4016 0.0124 +24656TIP3 H229361 5.689 5.232 20.736 0.6411 -0.8805 0.3280 +24657TIP3 OH229362 2.912 4.218 2.152 -0.8912 -0.6075 0.0830 +24657TIP3 H129363 2.874 4.217 2.064 0.3068 0.1993 -0.4712 +24657TIP3 H229364 3.003 4.246 2.139 -0.3503 -1.6099 1.4623 +24658TIP3 OH229365 5.753 8.645 2.397 0.0223 0.0179 -0.2685 +24658TIP3 H129366 5.793 8.583 2.458 -0.9598 -0.0260 0.3484 +24658TIP3 H229367 5.791 8.623 2.312 -0.9313 -2.0006 -0.2267 +24659TIP3 OH229368 5.680 5.210 1.321 0.1953 -0.1645 -0.5674 +24659TIP3 H129369 5.721 5.296 1.324 0.3698 -0.2699 0.9039 +24659TIP3 H229370 5.747 5.152 1.286 0.1087 0.2627 -1.4688 +24660TIP3 OH229371 2.554 9.612 0.021 0.0867 -0.0278 -0.6873 +24660TIP3 H129372 2.583 9.560 -0.054 -0.8970 -1.1761 -0.3086 +24660TIP3 H229373 2.466 9.581 0.040 0.7333 -0.6698 1.6903 +24661TIP3 OH229374 0.905 7.272 2.828 -0.5701 -0.2902 -0.5268 +24661TIP3 H129375 0.846 7.201 2.854 -0.8832 -0.2611 -1.1491 +24661TIP3 H229376 0.879 7.346 2.883 -0.3578 -0.6039 0.0019 +24662TIP3 OH229377 5.344 0.747 22.625 -0.0838 0.3010 -0.1043 +24662TIP3 H129378 5.392 0.717 22.702 0.3813 0.7676 -0.2014 +24662TIP3 H229379 5.347 0.842 22.631 -4.0695 0.5200 1.7983 +24663TIP3 OH229380 0.469 4.549 0.146 -0.6090 0.3960 0.3587 +24663TIP3 H129381 0.513 4.476 0.191 -1.3988 0.9886 2.1734 +24663TIP3 H229382 0.529 4.573 0.076 -0.1848 -1.7951 -0.1245 +24664TIP3 OH229383 7.242 11.206 0.305 0.2406 -0.1663 -0.3610 +24664TIP3 H129384 7.171 11.268 0.285 1.6605 1.7361 0.1822 +24664TIP3 H229385 7.320 11.245 0.266 1.0915 -2.0276 -0.6393 +24665TIP3 OH229386 10.438 4.791 22.528 -0.2269 -0.5184 0.2414 +24665TIP3 H129387 10.451 4.708 22.483 0.9372 0.0463 -0.5222 +24665TIP3 H229388 10.434 4.856 22.458 0.9523 0.2986 0.8879 +24666TIP3 OH229389 5.879 1.308 4.298 -0.5861 -0.1718 -0.6771 +24666TIP3 H129390 5.956 1.350 4.337 -2.6510 1.6450 1.7961 +24666TIP3 H229391 5.837 1.378 4.248 -2.9335 0.2501 1.7134 +24667TIP3 OH229392 0.736 11.640 19.825 -0.3782 -0.0554 0.1054 +24667TIP3 H129393 0.655 11.680 19.854 -0.8750 0.7667 -2.2083 +24667TIP3 H229394 0.719 11.615 19.734 1.9514 0.1722 -0.4522 +24668TIP3 OH229395 0.675 1.043 1.779 0.1305 -0.3747 0.7968 +24668TIP3 H129396 0.759 1.031 1.823 -0.4411 -1.1659 1.7276 +24668TIP3 H229397 0.630 0.959 1.792 -0.1124 -0.5968 -1.2259 +24669TIP3 OH229398 0.564 7.793 23.404 0.0473 0.3169 -0.4307 +24669TIP3 H129399 0.489 7.844 23.434 -2.1086 -2.1824 -1.2682 +24669TIP3 H229400 0.575 7.819 23.313 0.8813 1.3729 -0.0568 +24670TIP3 OH229401 4.549 1.131 8.231 0.4152 -0.3974 0.3783 +24670TIP3 H129402 4.494 1.054 8.214 0.7008 -0.1964 -1.6941 +24670TIP3 H229403 4.519 1.196 8.168 2.7018 -0.1262 -0.5084 +24671TIP3 OH229404 4.480 3.094 22.459 0.0190 0.0208 -0.5661 +24671TIP3 H129405 4.438 3.114 22.375 -0.3019 2.3824 0.0842 +24671TIP3 H229406 4.460 3.169 22.514 0.8615 -1.1299 1.4179 +24672TIP3 OH229407 6.440 2.258 19.918 -0.7039 -0.2295 -0.2503 +24672TIP3 H129408 6.352 2.245 19.884 -1.2100 -2.2021 1.6276 +24672TIP3 H229409 6.490 2.183 19.887 -0.2077 -0.1625 0.3673 +24673TIP3 OH229410 1.731 2.653 4.064 -0.7292 -0.5426 0.2327 +24673TIP3 H129411 1.669 2.627 4.132 -2.7650 1.5705 -0.6550 +24673TIP3 H229412 1.677 2.668 3.986 0.6870 2.2653 -0.3622 +24674TIP3 OH229413 2.416 8.143 1.007 0.0855 -0.2478 -0.6086 +24674TIP3 H129414 2.455 8.230 1.018 -0.5963 0.0541 -0.4928 +24674TIP3 H229415 2.480 8.094 0.956 0.6059 0.2339 -0.4268 +24675TIP3 OH229416 5.895 8.500 11.801 0.3174 -0.5442 -0.2074 +24675TIP3 H129417 5.937 8.509 11.886 -0.0850 -1.9046 0.1545 +24675TIP3 H229418 5.958 8.451 11.748 -0.4480 -1.9489 0.1166 +24676TIP3 OH229419 10.262 8.089 19.671 0.4145 0.3731 -0.2504 +24676TIP3 H129420 10.258 8.109 19.578 -0.5730 1.4827 0.0018 +24676TIP3 H229421 10.255 7.993 19.676 -0.4473 0.3701 -1.2691 +24677TIP3 OH229422 11.019 2.162 12.019 0.1090 -0.7187 -0.3795 +24677TIP3 H129423 10.986 2.226 12.082 0.9873 -0.2009 -0.4186 +24677TIP3 H229424 10.948 2.098 12.009 -0.9791 0.4754 -0.6593 +24678TIP3 OH229425 10.430 5.169 0.476 -0.4480 -0.3014 0.3455 +24678TIP3 H129426 10.360 5.234 0.471 -0.8250 -0.7702 -0.9397 +24678TIP3 H229427 10.387 5.086 0.456 0.4211 -0.6329 -0.2329 +24679TIP3 OH229428 6.675 5.281 22.781 -0.1474 1.5064 -0.0740 +24679TIP3 H129429 6.582 5.278 22.804 -0.3167 3.9537 -0.1453 +24679TIP3 H229430 6.692 5.373 22.761 2.0898 0.9679 -1.0132 +24680TIP3 OH229431 11.493 3.697 22.287 -0.0271 -0.1573 0.6122 +24680TIP3 H129432 11.494 3.769 22.224 -0.5296 -1.6275 -1.1798 +24680TIP3 H229433 11.568 3.713 22.344 -0.2863 1.8942 0.4405 +24681TIP3 OH229434 5.541 10.839 16.379 -0.2717 0.6351 0.4344 +24681TIP3 H129435 5.552 10.781 16.303 -0.4633 1.3481 -0.1478 +24681TIP3 H229436 5.467 10.801 16.427 -1.0253 0.9206 -0.4619 +24682TIP3 OH229437 1.858 4.241 4.298 -0.0389 0.2519 0.4294 +24682TIP3 H129438 1.778 4.267 4.253 1.4992 3.5904 -0.6553 +24682TIP3 H229439 1.852 4.282 4.384 1.2644 2.2073 -0.3507 +24683TIP3 OH229440 0.820 9.095 1.979 -0.4482 0.3726 -0.1017 +24683TIP3 H129441 0.868 9.070 1.899 -1.2993 -1.5723 -0.0469 +24683TIP3 H229442 0.769 9.171 1.952 -0.1721 0.1923 -1.2246 +24684TIP3 OH229443 9.639 8.856 0.653 0.3251 -0.1599 -0.4616 +24684TIP3 H129444 9.658 8.772 0.696 3.0521 0.2912 -0.5544 +24684TIP3 H229445 9.690 8.920 0.703 -2.0327 1.5913 -0.1154 +24685TIP3 OH229446 6.734 10.314 23.015 0.2069 0.1055 0.0076 +24685TIP3 H129447 6.793 10.374 23.060 -0.8915 1.1498 0.1135 +24685TIP3 H229448 6.741 10.338 22.922 -0.5886 0.7600 0.1005 +24686TIP3 OH229449 9.034 3.246 1.240 -0.1981 0.0642 -0.2610 +24686TIP3 H129450 8.997 3.172 1.288 -0.5853 1.0888 1.0705 +24686TIP3 H229451 9.119 3.214 1.210 -0.7153 -1.2005 -0.4952 +24687TIP3 OH229452 9.279 0.168 0.726 -1.0213 -0.4718 -0.4091 +24687TIP3 H129453 9.253 0.254 0.692 1.9302 0.1050 -1.4925 +24687TIP3 H229454 9.283 0.112 0.648 -1.9421 -1.3772 0.1596 +24688TIP3 OH229455 10.769 4.884 0.025 -0.1345 -0.7437 0.6551 +24688TIP3 H129456 10.713 4.818 -0.016 -1.3054 0.9671 -0.6518 +24688TIP3 H229457 10.710 4.932 0.084 0.0909 0.5964 -0.1651 +24689TIP3 OH229458 8.905 1.897 0.146 0.6241 0.3703 -0.0696 +24689TIP3 H129459 8.885 1.959 0.216 -0.3088 -0.4506 0.4116 +24689TIP3 H229460 8.867 1.938 0.068 2.1055 1.5278 -0.2277 +24690TIP3 OH229461 10.639 5.488 3.239 0.0538 0.4315 0.8580 +24690TIP3 H129462 10.729 5.485 3.207 0.2598 -1.4892 1.5276 +24690TIP3 H229463 10.585 5.488 3.160 0.5778 -3.1305 0.3360 +24691TIP3 OH229464 9.460 7.379 1.368 -0.2616 -0.1480 0.3751 +24691TIP3 H129465 9.523 7.427 1.422 0.3510 0.4061 -0.7778 +24691TIP3 H229466 9.469 7.288 1.394 0.4806 0.0323 0.7642 +24692TIP3 OH229467 8.360 10.315 2.252 -0.3044 0.0445 0.2933 +24692TIP3 H129468 8.304 10.240 2.229 -0.6745 0.8512 -1.5944 +24692TIP3 H229469 8.299 10.388 2.261 0.2312 0.4837 0.3413 +24693TIP3 OH229470 10.720 5.699 1.856 0.4897 -0.1571 0.1463 +24693TIP3 H129471 10.736 5.770 1.793 0.3093 -0.6530 -0.4681 +24693TIP3 H229472 10.792 5.638 1.843 0.0017 -0.6742 -0.1738 +24694TIP3 OH229473 11.354 3.883 0.452 -0.4706 -0.0936 0.0387 +24694TIP3 H129474 11.340 3.969 0.490 0.5369 0.9431 -1.7855 +24694TIP3 H229475 11.409 3.899 0.375 0.4174 -2.4536 0.0846 +24695TIP3 OH229476 1.537 6.240 22.580 -0.4784 -0.0454 0.3286 +24695TIP3 H129477 1.555 6.258 22.672 -0.5718 1.1371 0.1262 +24695TIP3 H229478 1.623 6.242 22.538 -0.5619 0.7340 0.1787 +24696TIP3 OH229479 2.983 0.476 3.374 -0.0835 0.0549 0.3858 +24696TIP3 H129480 3.067 0.490 3.330 0.0617 0.6101 0.8224 +24696TIP3 H229481 3.002 0.411 3.441 -0.1182 -0.1880 0.1620 +24697TIP3 OH229482 4.022 0.398 3.099 0.3343 -0.2174 -0.6164 +24697TIP3 H129483 4.067 0.437 3.025 0.6341 -0.7401 -0.7112 +24697TIP3 H229484 4.067 0.316 3.115 -1.5278 -1.5223 -1.6887 +24698TIP3 OH229485 10.781 1.553 21.601 -0.2583 -0.1201 -0.2268 +24698TIP3 H129486 10.768 1.573 21.694 -2.0545 1.5072 -0.7614 +24698TIP3 H229487 10.728 1.474 21.586 1.5502 -1.5228 0.4891 +24699TIP3 OH229488 5.792 0.617 2.519 0.0435 -0.0532 -0.3561 +24699TIP3 H129489 5.737 0.578 2.452 -0.3950 0.0979 -0.0918 +24699TIP3 H229490 5.869 0.648 2.472 -0.5740 0.7025 -0.9192 +24700TIP3 OH229491 6.992 1.203 2.598 0.5565 -0.4688 0.2857 +24700TIP3 H129492 7.083 1.227 2.615 0.8455 -0.2338 -1.4307 +24700TIP3 H229493 6.985 1.202 2.503 -1.3295 -0.1699 0.3914 +24701TIP3 OH229494 1.046 5.082 22.069 0.0687 -0.2228 0.2078 +24701TIP3 H129495 0.981 5.031 22.118 0.4779 -0.7152 0.2494 +24701TIP3 H229496 1.021 5.173 22.084 0.3215 -0.3424 1.5544 +24702TIP3 OH229497 6.510 4.398 1.314 0.2936 -0.1185 -0.2822 +24702TIP3 H129498 6.554 4.440 1.240 0.2333 -0.0479 -0.2788 +24702TIP3 H229499 6.558 4.316 1.327 -0.2992 -0.6054 -1.0278 +24703TIP3 OH229500 7.171 1.489 3.250 0.2780 0.1704 -0.0519 +24703TIP3 H129501 7.122 1.545 3.189 0.9556 2.5263 1.4317 +24703TIP3 H229502 7.105 1.460 3.313 0.2115 0.7033 0.1297 +24704TIP3 OH229503 3.865 10.052 21.247 -0.3111 -0.3886 -0.1173 +24704TIP3 H129504 3.771 10.068 21.237 -0.1333 1.8240 1.1112 +24704TIP3 H229505 3.881 10.062 21.341 1.3481 0.7252 -0.4796 +24705TIP3 OH229506 11.323 1.059 1.412 -0.2714 -0.8012 0.2903 +24705TIP3 H129507 11.287 0.977 1.447 0.7692 -2.1059 -1.5174 +24705TIP3 H229508 11.374 1.032 1.335 1.6860 1.3251 0.7195 +24706TIP3 OH229509 2.695 5.759 22.877 0.4668 0.0441 0.2638 +24706TIP3 H129510 2.720 5.849 22.858 0.9501 -0.1015 0.1845 +24706TIP3 H229511 2.735 5.740 22.962 -0.0544 0.0635 0.5182 +24707TIP3 OH229512 7.144 6.765 2.097 0.2648 -0.3238 -0.1035 +24707TIP3 H129513 7.193 6.736 2.021 2.1252 0.6375 0.6509 +24707TIP3 H229514 7.145 6.690 2.156 2.4052 0.1671 0.5931 +24708TIP3 OH229515 0.295 2.091 0.160 0.1593 0.7075 0.4848 +24708TIP3 H129516 0.221 2.029 0.157 0.6566 0.1154 -1.5439 +24708TIP3 H229517 0.286 2.141 0.079 -0.0024 3.1056 1.9000 +24709TIP3 OH229518 9.889 10.621 23.304 -0.1008 0.6253 0.6360 +24709TIP3 H129519 9.835 10.588 23.231 1.0266 0.8530 -0.3236 +24709TIP3 H229520 9.837 10.693 23.341 -1.2750 -0.3167 0.9109 +24710TIP3 OH229521 6.410 7.820 20.801 -0.1766 0.5659 -0.3686 +24710TIP3 H129522 6.335 7.867 20.765 -0.7925 0.9698 1.3295 +24710TIP3 H229523 6.431 7.867 20.882 0.9957 -0.4058 -0.0752 +24711TIP3 OH229524 6.982 3.372 2.171 0.2501 -0.2667 0.2717 +24711TIP3 H129525 7.046 3.342 2.107 -1.1557 0.9710 -1.8390 +24711TIP3 H229526 6.898 3.341 2.137 -1.0379 3.8105 -0.8520 +24712TIP3 OH229527 9.382 4.052 1.215 -0.3403 -0.3365 -0.6371 +24712TIP3 H129528 9.302 4.026 1.170 -0.8702 1.2303 -0.6611 +24712TIP3 H229529 9.409 4.133 1.172 0.3527 0.0332 0.4443 +24713TIP3 OH229530 1.976 0.829 22.182 0.1704 0.5757 -0.1484 +24713TIP3 H129531 1.999 0.736 22.184 -0.5635 0.3961 0.6374 +24713TIP3 H229532 2.053 0.874 22.217 0.0356 0.1461 0.7293 +24714TIP3 OH229533 0.233 4.963 10.344 0.0671 -0.1081 -0.2098 +24714TIP3 H129534 0.249 4.936 10.434 -0.1445 1.3166 0.2837 +24714TIP3 H229535 0.162 5.027 10.351 -0.1630 -0.2050 -1.4285 +24715TIP3 OH229536 5.622 10.897 3.429 0.0896 0.1617 0.0432 +24715TIP3 H129537 5.671 10.853 3.360 -1.4177 -0.4756 -0.6746 +24715TIP3 H229538 5.653 10.858 3.510 0.0303 -0.9933 -0.4713 +24716TIP3 OH229539 8.150 7.023 22.498 -0.3125 -0.4885 -0.1572 +24716TIP3 H129540 8.210 6.984 22.561 -0.8300 -2.1240 -0.6279 +24716TIP3 H229541 8.063 7.005 22.533 -0.5849 1.4894 0.3008 +24717TIP3 OH229542 11.616 7.087 22.395 -0.3257 0.3474 0.0546 +24717TIP3 H129543 11.665 7.100 22.314 -0.8074 -1.4932 -0.5735 +24717TIP3 H229544 11.600 6.992 22.399 -2.1759 0.6514 1.1995 +24718TIP3 OH229545 6.448 9.417 22.465 0.1244 -0.2837 -0.5424 +24718TIP3 H129546 6.467 9.323 22.473 0.6343 -0.2491 -1.2678 +24718TIP3 H229547 6.530 9.456 22.435 0.3941 0.6417 1.2490 +24719TIP3 OH229548 9.842 11.175 20.771 -0.1619 0.9692 -0.3198 +24719TIP3 H129549 9.802 11.244 20.825 1.0209 0.9150 0.6766 +24719TIP3 H229550 9.811 11.093 20.811 -0.4158 0.9188 -0.6176 +24720TIP3 OH229551 2.137 10.900 19.906 0.6336 0.2189 0.1153 +24720TIP3 H129552 2.048 10.890 19.941 0.2528 -0.8543 -1.0753 +24720TIP3 H229553 2.192 10.911 19.984 -0.6779 2.4628 0.8275 +24721TIP3 OH229554 2.252 6.124 22.708 0.3054 -0.0851 -0.4970 +24721TIP3 H129555 2.243 6.029 22.700 1.8352 -0.1606 -1.8161 +24721TIP3 H229556 2.317 6.148 22.642 0.4172 1.8093 0.2260 +24722TIP3 OH229557 7.272 4.240 23.368 0.3334 0.1532 -0.3075 +24722TIP3 H129558 7.310 4.227 23.455 -1.4040 1.6899 0.7384 +24722TIP3 H229559 7.307 4.167 23.316 -0.3393 -2.1892 2.2535 +24723TIP3 OH229560 0.017 9.555 13.105 0.3738 -0.5801 0.2735 +24723TIP3 H129561 0.101 9.532 13.065 0.5350 0.4369 -0.0033 +24723TIP3 H229562 0.036 9.564 13.198 0.6530 0.0016 0.1624 +24724TIP3 OH229563 8.350 0.900 0.025 0.1779 -0.3901 0.2841 +24724TIP3 H129564 8.415 0.837 0.058 0.4431 -0.3965 -0.2283 +24724TIP3 H229565 8.281 0.900 0.091 -0.3111 -1.9794 -0.1696 +24725TIP3 OH229566 1.174 4.542 20.441 0.5829 0.0968 -0.2186 +24725TIP3 H129567 1.243 4.553 20.507 1.4459 1.1650 -1.2554 +24725TIP3 H229568 1.113 4.613 20.460 0.7273 0.2809 -0.4417 +24726TIP3 OH229569 2.399 8.271 1.278 0.0419 -0.1068 -0.2687 +24726TIP3 H129570 2.436 8.233 1.358 1.2782 -1.0044 -1.2277 +24726TIP3 H229571 2.351 8.200 1.236 -0.1917 0.2248 -0.5785 +24727TIP3 OH229572 2.605 8.243 10.049 -0.4445 0.0078 0.8637 +24727TIP3 H129573 2.659 8.318 10.023 -2.2327 1.3671 0.8824 +24727TIP3 H229574 2.572 8.207 9.966 -2.2423 1.3441 0.9416 +24728TIP3 OH229575 5.628 10.251 21.640 0.1490 0.3840 0.0630 +24728TIP3 H129576 5.549 10.288 21.600 -0.6856 -0.1992 1.0956 +24728TIP3 H229577 5.658 10.319 21.701 -1.4005 -0.5696 1.9823 +24729TIP3 OH229578 3.975 2.852 12.091 0.3557 0.1306 -0.5290 +24729TIP3 H129579 3.943 2.940 12.070 -0.5627 0.8165 2.9841 +24729TIP3 H229580 4.065 2.867 12.121 -0.0885 0.0843 0.9121 +24730TIP3 OH229581 11.093 0.145 1.566 0.6760 0.1997 0.3922 +24730TIP3 H129582 11.036 0.102 1.629 -1.0364 -0.0322 -1.2434 +24730TIP3 H229583 11.163 0.081 1.549 -1.0894 -1.4845 -0.9776 +24731TIP3 OH229584 10.891 2.596 0.475 0.1359 0.0118 0.4650 +24731TIP3 H129585 10.869 2.650 0.551 0.0168 -3.6274 3.2697 +24731TIP3 H229586 10.806 2.570 0.439 0.1773 2.4006 -1.6353 +24732TIP3 OH229587 1.507 5.831 2.192 -0.2895 -0.4483 -0.2042 +24732TIP3 H129588 1.518 5.754 2.138 -2.2641 0.1012 -1.5130 +24732TIP3 H229589 1.492 5.903 2.130 -1.8412 0.3513 0.9842 +24733TIP3 OH229590 3.353 5.431 2.100 0.6176 -0.3606 1.1989 +24733TIP3 H129591 3.385 5.347 2.067 3.0377 1.0365 -0.2747 +24733TIP3 H229592 3.419 5.458 2.164 0.3517 0.8323 0.9936 +24734TIP3 OH229593 2.661 0.720 1.870 0.3113 -0.2118 0.7589 +24734TIP3 H129594 2.725 0.784 1.900 0.6017 -0.0406 -0.2003 +24734TIP3 H229595 2.710 0.639 1.863 0.6359 0.0832 -0.7090 +24735TIP3 OH229596 0.372 4.606 21.528 0.0107 -0.3424 -0.2471 +24735TIP3 H129597 0.333 4.609 21.441 0.8022 0.7166 -0.5748 +24735TIP3 H229598 0.466 4.602 21.513 0.1494 -0.4031 0.5624 +24736TIP3 OH229599 8.657 0.789 9.232 0.5879 -0.2827 0.2754 +24736TIP3 H129600 8.751 0.810 9.235 0.5796 -0.2813 0.5144 +24736TIP3 H229601 8.621 0.833 9.309 0.0023 1.6996 -1.0528 +24737TIP3 OH229602 10.118 1.427 21.955 -0.1752 -0.1568 -0.4102 +24737TIP3 H129603 10.148 1.478 22.030 -0.0539 1.0039 -1.2274 +24737TIP3 H229604 10.182 1.356 21.948 0.6485 0.5493 -0.2856 +24738TIP3 OH229605 11.566 0.201 3.346 -0.0205 -0.1172 -0.4377 +24738TIP3 H129606 11.603 0.244 3.424 -1.2491 0.4654 -0.1584 +24738TIP3 H229607 11.643 0.170 3.298 0.8879 1.7828 -0.2995 +24739TIP3 OH229608 8.047 7.271 2.725 -0.2957 -0.0488 -0.7886 +24739TIP3 H129609 7.996 7.351 2.736 -0.5496 -0.3129 0.0183 +24739TIP3 H229610 7.982 7.203 2.711 -0.4479 -0.8706 2.9124 +24740TIP3 OH229611 10.193 7.609 1.652 0.3630 0.6625 -0.3118 +24740TIP3 H129612 10.157 7.554 1.722 0.9761 -3.3203 -2.7977 +24740TIP3 H229613 10.264 7.557 1.615 1.5951 3.5913 -2.4618 +24741TIP3 OH229614 5.793 9.254 22.403 0.1830 -0.3863 0.6256 +24741TIP3 H129615 5.809 9.325 22.342 -3.0079 0.6679 0.8448 +24741TIP3 H229616 5.746 9.295 22.476 -1.6759 -2.6516 0.8144 +24742TIP3 OH229617 9.962 3.002 2.663 0.5031 0.3964 -0.1326 +24742TIP3 H129618 10.025 3.074 2.673 2.1677 -1.1026 0.9037 +24742TIP3 H229619 10.007 2.926 2.701 -0.7235 -1.4499 -2.1700 +24743TIP3 OH229620 6.787 5.758 12.874 0.5408 0.5485 0.5332 +24743TIP3 H129621 6.877 5.761 12.908 0.8960 0.1365 -0.3506 +24743TIP3 H229622 6.768 5.665 12.864 0.6239 0.6717 -0.8538 +24744TIP3 OH229623 9.039 2.089 11.587 -0.1585 -0.0387 0.3525 +24744TIP3 H129624 9.098 2.161 11.610 2.1543 -1.7357 0.1664 +24744TIP3 H229625 8.985 2.077 11.665 0.0451 1.2813 0.7287 +24745TIP3 OH229626 3.825 7.245 0.071 -0.1575 0.0767 0.3755 +24745TIP3 H129627 3.921 7.241 0.072 -0.1479 0.2872 0.3803 +24745TIP3 H229628 3.799 7.208 0.156 -0.1377 -1.2714 -0.1820 +24746TIP3 OH229629 8.191 4.492 3.652 0.0217 -0.1260 -0.1515 +24746TIP3 H129630 8.187 4.525 3.742 0.2130 -0.1388 -0.1383 +24746TIP3 H229631 8.193 4.571 3.597 -0.0119 -0.1176 -0.1403 +24747TIP3 OH229632 10.529 0.563 22.459 -0.1927 -0.5806 -0.3820 +24747TIP3 H129633 10.553 0.614 22.381 0.2954 -1.2150 -0.6480 +24747TIP3 H229634 10.592 0.589 22.525 -0.5809 -0.0736 -0.2028 +24748TIP3 OH229635 6.810 5.116 2.046 -0.6214 0.5194 0.4009 +24748TIP3 H129636 6.720 5.090 2.068 0.6569 -3.1526 2.0567 +24748TIP3 H229637 6.819 5.204 2.084 -2.5502 -0.3348 3.1643 +24749TIP3 OH229638 11.111 4.897 1.107 -0.3260 -0.2800 0.0197 +24749TIP3 H129639 11.081 4.890 1.197 1.8162 -2.4631 0.6874 +24749TIP3 H229640 11.033 4.885 1.054 -1.3173 -1.0393 1.5934 +24750TIP3 OH229641 2.968 9.076 21.424 -0.2043 -0.1846 -0.3856 +24750TIP3 H129642 2.906 9.127 21.476 0.6108 -0.0761 0.5213 +24750TIP3 H229643 2.919 9.000 21.395 -0.3156 -1.0632 1.8724 +24751TIP3 OH229644 5.756 5.783 14.048 0.2570 -0.0457 -0.3395 +24751TIP3 H129645 5.811 5.835 13.989 0.1195 -2.4546 -2.7816 +24751TIP3 H229646 5.678 5.763 13.997 0.4487 -2.8570 0.2895 +24752TIP3 OH229647 11.660 3.102 0.631 -0.4001 -0.6845 -0.4787 +24752TIP3 H129648 11.581 3.085 0.683 0.5489 0.1171 1.3044 +24752TIP3 H229649 11.630 3.161 0.562 -1.3639 -0.3173 0.2225 +24753TIP3 OH229650 8.517 0.006 15.931 -0.3288 0.0564 0.3771 +24753TIP3 H129651 8.539 -0.063 15.869 1.7219 0.0686 1.0023 +24753TIP3 H229652 8.487 0.079 15.876 -0.5797 -0.6450 -0.4332 +24754TIP3 OH229653 4.196 6.792 1.701 0.0749 -0.3956 -0.2633 +24754TIP3 H129654 4.247 6.752 1.771 -0.2240 -0.4013 -0.0440 +24754TIP3 H229655 4.230 6.752 1.620 -1.2348 -2.2907 0.0418 +24755TIP3 OH229656 6.768 10.878 20.340 0.1084 -0.5216 -0.3409 +24755TIP3 H129657 6.677 10.850 20.328 0.1052 0.5117 -4.1365 +24755TIP3 H229658 6.819 10.799 20.329 -0.2436 -0.5566 -1.9311 +24756TIP3 OH229659 3.980 4.153 22.350 0.4441 -0.0153 -0.0620 +24756TIP3 H129660 4.031 4.124 22.274 -0.2010 -0.8447 -0.1960 +24756TIP3 H229661 3.890 4.130 22.328 -0.0902 1.9524 -0.0836 +24757TIP3 OH229662 6.107 6.056 3.442 -0.5779 0.2648 -0.2050 +24757TIP3 H129663 6.042 6.117 3.408 -0.9841 0.0672 0.1983 +24757TIP3 H229664 6.185 6.072 3.389 -0.5800 1.3425 0.0982 +24758TIP3 OH229665 3.126 4.487 2.370 -0.0397 -0.4180 -0.2684 +24758TIP3 H129666 3.216 4.488 2.403 -0.1372 -0.5360 -0.0033 +24758TIP3 H229667 3.096 4.577 2.380 0.1996 -0.2735 -0.7738 +24759TIP3 OH229668 1.901 7.446 14.868 0.2989 0.0028 0.7984 +24759TIP3 H129669 1.946 7.524 14.899 1.2893 -0.3771 0.3740 +24759TIP3 H229670 1.972 7.384 14.849 -0.3714 -0.4258 -0.3946 +24760TIP3 OH229671 4.504 7.149 21.545 -0.1454 -0.1249 0.0398 +24760TIP3 H129672 4.527 7.162 21.453 -0.6382 0.4234 -0.0115 +24760TIP3 H229673 4.528 7.059 21.563 4.1637 0.9124 0.6181 +24761TIP3 OH229674 6.459 1.798 1.437 -0.3916 0.1640 -0.5167 +24761TIP3 H129675 6.400 1.853 1.385 -0.2812 1.2455 0.4759 +24761TIP3 H229676 6.401 1.740 1.486 -0.6865 1.5801 0.8574 +24762TIP3 OH229677 1.810 11.294 0.540 -0.1886 0.0190 -0.3211 +24762TIP3 H129678 1.831 11.232 0.609 1.2846 -1.0694 -1.6713 +24762TIP3 H229679 1.766 11.242 0.473 -0.3860 0.7623 -0.7817 +24763TIP3 OH229680 9.470 2.618 19.749 0.6004 0.5434 -0.0177 +24763TIP3 H129681 9.459 2.674 19.671 -0.3692 0.3711 -0.0221 +24763TIP3 H229682 9.560 2.586 19.743 1.1087 1.9086 -0.1414 +24764TIP3 OH229683 2.274 8.182 22.593 -0.0078 0.1818 0.0841 +24764TIP3 H129684 2.292 8.268 22.553 -0.8156 -0.8205 -2.6633 +24764TIP3 H229685 2.179 8.181 22.604 -0.4969 -1.5111 -3.1176 +24765TIP3 OH229686 9.501 6.723 1.102 0.0759 -0.0292 0.1291 +24765TIP3 H129687 9.417 6.689 1.069 0.4685 -0.2563 -0.6688 +24765TIP3 H229688 9.539 6.650 1.150 0.7548 -0.6393 -1.2813 +24766TIP3 OH229689 4.208 9.424 1.666 -0.1287 -0.9213 -0.6414 +24766TIP3 H129690 4.123 9.383 1.648 -0.0237 -1.3599 -0.1662 +24766TIP3 H229691 4.268 9.351 1.675 0.2117 -0.6264 -0.5170 +24767TIP3 OH229692 0.412 5.212 8.376 -0.5072 -0.1799 -0.7352 +24767TIP3 H129693 0.331 5.247 8.338 -0.2992 2.4253 0.9528 +24767TIP3 H229694 0.387 5.126 8.411 -2.6251 0.6297 -0.1096 +24768TIP3 OH229695 4.421 9.998 2.989 0.1109 -0.4883 -0.5727 +24768TIP3 H129696 4.374 10.070 3.031 0.8973 -0.5250 0.3935 +24768TIP3 H229697 4.513 10.014 3.009 0.2862 -1.8880 -0.1100 +24769TIP3 OH229698 5.647 0.630 22.377 -0.0172 -0.1527 0.4731 +24769TIP3 H129699 5.696 0.549 22.361 -0.4867 0.0606 -2.8706 +24769TIP3 H229700 5.709 0.700 22.353 -0.3442 0.3745 1.1489 +24770TIP3 OH229701 1.365 6.715 3.323 -0.1149 -0.3416 -0.1242 +24770TIP3 H129702 1.357 6.674 3.237 1.1465 -1.8757 0.4326 +24770TIP3 H229703 1.362 6.809 3.305 0.9024 -0.6003 -1.9460 +24771TIP3 OH229704 11.175 6.552 10.370 0.0076 -0.3119 0.3127 +24771TIP3 H129705 11.265 6.541 10.400 -0.2131 -0.1747 1.0451 +24771TIP3 H229706 11.122 6.553 10.450 -0.5824 0.2005 -0.0689 +24772TIP3 OH229707 2.120 6.337 2.979 0.4677 -0.1753 -0.1430 +24772TIP3 H129708 2.034 6.305 2.953 -0.7603 2.2834 0.5898 +24772TIP3 H229709 2.106 6.379 3.064 2.5006 -0.0832 0.1991 +24773TIP3 OH229710 9.403 7.800 1.653 -0.3458 -0.0040 0.3040 +24773TIP3 H129711 9.348 7.733 1.613 1.4027 -2.6388 1.9657 +24773TIP3 H229712 9.490 7.784 1.616 0.1889 1.1296 1.0196 +24774TIP3 OH229713 0.583 0.099 21.842 -0.4483 -0.1248 -0.5693 +24774TIP3 H129714 0.521 0.153 21.793 -0.4644 0.3935 0.0076 +24774TIP3 H229715 0.650 0.160 21.871 -0.4591 -0.4116 0.0849 +24775TIP3 OH229716 6.046 11.594 17.106 -0.0683 0.1734 -0.4113 +24775TIP3 H129717 6.090 11.608 17.022 -1.2787 1.3567 -0.8968 +24775TIP3 H229718 6.113 11.615 17.172 1.3434 -2.2025 -0.9996 +24776TIP3 OH229719 3.787 4.057 0.735 -0.0177 -0.2915 -0.1824 +24776TIP3 H129720 3.830 4.000 0.672 1.4765 1.2144 -0.6064 +24776TIP3 H229721 3.705 4.013 0.756 1.0604 -2.5583 -0.4788 +24777TIP3 OH229722 11.261 3.365 1.489 -0.7771 0.0321 0.5958 +24777TIP3 H129723 11.201 3.311 1.439 -3.3588 -1.0570 4.4688 +24777TIP3 H229724 11.306 3.304 1.548 -0.7541 1.6037 2.2865 +24778TIP3 OH229725 9.758 8.823 0.070 -0.4618 0.3358 0.0798 +24778TIP3 H129726 9.710 8.858 -0.005 0.4080 1.5656 0.0701 +24778TIP3 H229727 9.691 8.787 0.127 -1.2478 0.5976 -0.6602 +24779TIP3 OH229728 4.696 0.998 2.725 -0.4127 0.2135 -0.1674 +24779TIP3 H129729 4.616 0.948 2.717 0.3348 -0.8999 -1.0111 +24779TIP3 H229730 4.766 0.937 2.702 0.7191 1.0552 0.8467 +24780TIP3 OH229731 10.892 3.559 14.584 -0.0243 -0.1564 0.3711 +24780TIP3 H129732 10.886 3.468 14.555 3.4451 0.0661 -1.6227 +24780TIP3 H229733 10.959 3.558 14.653 0.7079 0.9543 -0.2924 +24781TIP3 OH229734 5.882 2.798 22.970 0.0494 0.1305 -0.0573 +24781TIP3 H129735 5.946 2.851 23.018 0.2096 -0.1616 0.0545 +24781TIP3 H229736 5.893 2.710 23.005 -0.0946 -0.0122 -0.3693 +24782TIP3 OH229737 5.021 10.625 21.012 -0.6078 -0.0620 0.4079 +24782TIP3 H129738 5.043 10.717 21.023 -0.5333 0.1415 -1.3143 +24782TIP3 H229739 5.027 10.609 20.918 0.0956 -2.0118 0.7331 +24783TIP3 OH229740 2.688 11.504 1.763 0.8491 -0.9250 0.5692 +24783TIP3 H129741 2.777 11.500 1.799 0.9268 1.2208 0.7153 +24783TIP3 H229742 2.693 11.568 1.692 -0.5374 -0.9321 0.4339 +24784TIP3 OH229743 6.357 9.731 1.554 -0.2136 -0.3417 -0.0820 +24784TIP3 H129744 6.404 9.780 1.486 1.0041 -0.9660 0.2732 +24784TIP3 H229745 6.270 9.716 1.517 -0.2229 1.0170 -0.6840 +24785TIP3 OH229746 8.088 6.478 9.426 0.0637 0.9327 0.5174 +24785TIP3 H129747 8.159 6.537 9.401 1.4126 -0.3747 1.1157 +24785TIP3 H229748 8.072 6.498 9.518 0.1052 0.7925 0.5555 +24786TIP3 OH229749 7.589 3.269 1.670 -0.2663 0.1451 -0.0365 +24786TIP3 H129750 7.586 3.328 1.746 1.9981 -1.4509 1.4207 +24786TIP3 H229751 7.636 3.192 1.702 0.3700 -0.7885 -2.9762 +24787TIP3 OH229752 2.661 6.863 11.385 0.1534 0.6124 0.0316 +24787TIP3 H129753 2.751 6.895 11.392 0.1176 0.9666 -0.9382 +24787TIP3 H229754 2.626 6.869 11.474 1.7885 -1.7238 0.9445 +24788TIP3 OH229755 0.206 5.027 21.158 0.1664 0.0442 -0.2864 +24788TIP3 H129756 0.277 4.963 21.162 0.5761 0.5281 0.4037 +24788TIP3 H229757 0.142 4.995 21.221 0.9948 1.0236 1.1058 +24789TIP3 OH229758 7.918 5.942 1.719 -0.3285 0.4868 0.2598 +24789TIP3 H129759 7.988 6.003 1.740 0.0076 0.6193 -1.1553 +24789TIP3 H229760 7.915 5.940 1.623 -2.1159 0.3343 0.2734 +24790TIP3 OH229761 8.855 9.939 20.584 -0.3461 -0.5684 0.1785 +24790TIP3 H129762 8.913 9.965 20.512 0.9930 0.2033 1.4962 +24790TIP3 H229763 8.907 9.879 20.637 -1.1939 -0.8360 0.7286 +24791TIP3 OH229764 1.076 2.509 10.262 -0.1736 -0.0496 -0.1400 +24791TIP3 H129765 1.143 2.441 10.268 0.3952 0.5419 0.4801 +24791TIP3 H229766 1.112 2.571 10.198 -0.9932 -0.6396 -1.2103 +24792TIP3 OH229767 2.559 8.619 8.723 -0.2914 0.3583 0.3221 +24792TIP3 H129768 2.613 8.666 8.659 0.3247 -0.3026 0.3422 +24792TIP3 H229769 2.529 8.687 8.783 1.1704 0.6592 0.7658 +24793TIP3 OH229770 2.110 5.865 0.923 -0.3742 -0.0701 -0.1229 +24793TIP3 H129771 2.138 5.861 0.832 0.0989 1.4757 -0.0726 +24793TIP3 H229772 2.190 5.884 0.972 -0.1243 -3.3123 0.9570 +24794TIP3 OH229773 3.538 7.430 4.323 -0.0741 -0.4429 1.0071 +24794TIP3 H129774 3.481 7.355 4.304 1.0956 -1.2768 0.6932 +24794TIP3 H229775 3.488 7.482 4.385 -1.8171 -0.3608 -0.3803 +24795TIP3 OH229776 1.394 11.561 13.412 0.1751 -0.0841 0.2365 +24795TIP3 H129777 1.443 11.487 13.448 0.0260 0.3771 1.4115 +24795TIP3 H229778 1.451 11.636 13.424 0.1035 0.0845 -0.4614 +24796TIP3 OH229779 11.514 5.834 21.409 -0.1540 0.7205 0.2096 +24796TIP3 H129780 11.457 5.807 21.336 0.3723 -1.2337 0.4473 +24796TIP3 H229781 11.458 5.830 21.486 0.0403 -0.3703 0.3218 +24797TIP3 OH229782 6.114 1.969 21.120 -0.6320 0.4920 -0.2729 +24797TIP3 H129783 6.163 1.909 21.175 -0.1659 0.7257 -0.4210 +24797TIP3 H229784 6.182 2.021 21.075 -0.9705 -0.0204 -1.4317 +24798TIP3 OH229785 11.669 7.401 2.387 0.1785 0.0601 -0.4191 +24798TIP3 H129786 11.726 7.465 2.430 -0.6239 0.2693 0.3572 +24798TIP3 H229787 11.584 7.443 2.382 -0.8120 -1.5286 1.6263 +24799TIP3 OH229788 8.080 6.623 0.680 0.1075 -0.2416 -0.1364 +24799TIP3 H129789 8.036 6.628 0.595 -2.2189 2.7896 1.0207 +24799TIP3 H229790 8.096 6.715 0.703 0.4567 -0.9478 2.7737 +24800TIP3 OH229791 7.816 9.254 11.142 0.2109 0.1916 -0.0211 +24800TIP3 H129792 7.765 9.185 11.098 0.0435 0.5934 -0.4611 +24800TIP3 H229793 7.849 9.212 11.221 -1.2050 0.0579 0.5223 +24801TIP3 OH229794 8.075 0.195 3.389 0.1431 0.0439 -0.2980 +24801TIP3 H129795 8.007 0.128 3.395 1.0779 -0.8756 0.3996 +24801TIP3 H229796 8.132 0.164 3.318 1.1655 -0.4884 0.7229 +24802TIP3 OH229797 4.941 3.320 3.603 -0.2817 0.0959 0.0450 +24802TIP3 H129798 4.960 3.331 3.696 0.7267 -0.1414 -0.1221 +24802TIP3 H229799 4.848 3.340 3.595 -0.1849 0.9843 0.9551 +24803TIP3 OH229800 5.310 5.052 13.900 -0.0438 0.1139 0.3772 +24803TIP3 H129801 5.302 5.109 13.824 -0.2727 -1.3946 -0.7990 +24803TIP3 H229802 5.402 5.056 13.924 0.5507 -1.0763 -1.4455 +24804TIP3 OH229803 4.065 5.227 13.916 -0.3137 -0.7961 -0.6417 +24804TIP3 H129804 4.100 5.215 13.828 1.9421 -2.1976 0.3594 +24804TIP3 H229805 4.132 5.279 13.961 -0.6016 -1.5559 0.7038 +24805TIP3 OH229806 2.504 9.860 21.906 -0.4611 -0.0997 -0.3841 +24805TIP3 H129807 2.496 9.765 21.897 -1.0575 0.0127 -1.1219 +24805TIP3 H229808 2.597 9.875 21.921 -0.6618 -0.9866 2.3407 +24806TIP3 OH229809 3.261 4.377 21.189 -0.0098 -0.1043 -0.0397 +24806TIP3 H129810 3.203 4.449 21.211 1.4564 0.5382 1.9326 +24806TIP3 H229811 3.206 4.299 21.197 -1.4030 0.6698 -1.4255 +24807TIP3 OH229812 11.283 5.124 22.380 0.0628 -0.2989 0.5546 +24807TIP3 H129813 11.333 5.109 22.299 0.5690 -1.2721 1.0267 +24807TIP3 H229814 11.195 5.090 22.361 -0.2769 0.8863 -0.0851 +24808TIP3 OH229815 6.500 0.294 20.678 -0.0019 -0.5286 0.1647 +24808TIP3 H129816 6.544 0.291 20.593 -1.0820 0.7416 -0.4592 +24808TIP3 H229817 6.456 0.379 20.680 -1.4693 -1.2790 1.2611 +24809TIP3 OH229818 2.620 9.927 1.274 -0.2554 0.3112 -0.8472 +24809TIP3 H129819 2.562 9.982 1.327 1.2348 2.6768 -1.5162 +24809TIP3 H229820 2.641 9.980 1.198 -2.5107 -3.0473 -4.1540 +24810TIP3 OH229821 3.891 1.620 13.095 0.0605 0.8930 -0.1008 +24810TIP3 H129822 3.958 1.664 13.148 -1.8214 1.3003 2.1326 +24810TIP3 H229823 3.897 1.662 13.010 1.2034 2.4490 0.6866 +24811TIP3 OH229824 11.083 5.115 19.543 -0.0373 0.2749 -0.3084 +24811TIP3 H129825 11.082 5.211 19.549 -0.4586 0.3548 -1.4029 +24811TIP3 H229826 11.020 5.086 19.609 -0.4223 0.7853 -0.4411 +24812TIP3 OH229827 8.079 9.964 14.919 -0.3485 -0.0128 -0.0048 +24812TIP3 H129828 8.035 9.934 14.998 -1.2559 0.1549 -0.4337 +24812TIP3 H229829 8.131 10.039 14.948 0.0034 -0.4816 0.5937 +24813TIP3 OH229830 0.263 11.495 1.572 0.2438 0.2811 0.0169 +24813TIP3 H129831 0.304 11.565 1.622 0.9732 -1.2613 1.6874 +24813TIP3 H229832 0.172 11.522 1.563 0.3875 1.1899 1.0957 +24814TIP3 OH229833 8.173 3.184 13.145 -0.1178 -0.4716 -0.0851 +24814TIP3 H129834 8.174 3.147 13.233 0.5302 0.6356 0.3819 +24814TIP3 H229835 8.109 3.254 13.149 0.0382 -0.3046 -0.4540 +24815TIP3 OH229836 0.080 3.695 1.881 0.5094 0.6640 0.6490 +24815TIP3 H129837 -0.001 3.647 1.895 -0.8252 1.8747 -2.1181 +24815TIP3 H229838 0.138 3.666 1.952 -1.5573 -1.8799 1.4522 +24816TIP3 OH229839 5.852 0.852 0.275 0.4486 -0.2036 0.2019 +24816TIP3 H129840 5.864 0.760 0.249 1.9252 0.2193 -0.7386 +24816TIP3 H229841 5.934 0.875 0.317 0.5085 1.0013 -0.5489 +24817TIP3 OH229842 3.793 2.523 22.064 -0.2598 -0.1204 0.1187 +24817TIP3 H129843 3.779 2.510 21.970 -2.1631 -1.6674 0.5462 +24817TIP3 H229844 3.868 2.468 22.084 1.4475 1.7535 -0.7841 +24818TIP3 OH229845 3.071 1.226 15.110 0.5921 0.5461 -0.1434 +24818TIP3 H129846 3.075 1.243 15.204 -0.3161 0.1476 -0.0186 +24818TIP3 H229847 3.004 1.158 15.101 -1.0007 2.1757 -1.2830 +24819TIP3 OH229848 7.878 0.605 1.642 0.5918 -0.6675 -0.7225 +24819TIP3 H129849 7.935 0.629 1.715 -2.1169 -0.0849 1.3055 +24819TIP3 H229850 7.906 0.663 1.571 1.9668 0.1726 0.4374 +24820TIP3 OH229851 8.459 11.651 14.213 -0.3906 0.1744 0.1803 +24820TIP3 H129852 8.548 11.682 14.226 -0.2911 0.3689 -0.8488 +24820TIP3 H229853 8.454 11.631 14.120 -0.3275 -3.3690 0.8075 +24821TIP3 OH229854 6.158 6.486 3.721 0.2891 0.0375 -0.1610 +24821TIP3 H129855 6.093 6.438 3.773 0.1124 1.2155 0.7543 +24821TIP3 H229856 6.161 6.439 3.638 -0.0907 -1.3684 0.5795 +24822TIP3 OH229857 1.247 7.946 9.690 -0.7756 -0.3928 0.5334 +24822TIP3 H129858 1.292 8.030 9.676 -0.3560 -0.9123 -1.6241 +24822TIP3 H229859 1.194 7.960 9.769 0.5663 1.3384 1.1966 +24823TIP3 OH229860 3.597 2.391 20.220 0.2662 -0.1066 0.4846 +24823TIP3 H129861 3.533 2.453 20.185 0.2417 0.6411 1.7861 +24823TIP3 H229862 3.653 2.443 20.277 2.7909 -0.5144 -1.4718 +24824TIP3 OH229863 5.128 9.485 23.295 0.2609 0.5435 0.0633 +24824TIP3 H129864 5.222 9.493 23.275 0.2893 -2.3784 -1.4023 +24824TIP3 H229865 5.125 9.443 23.381 0.2600 1.2724 0.4274 +24825TIP3 OH229866 6.929 3.712 19.934 -0.3633 -0.0660 0.4255 +24825TIP3 H129867 6.958 3.687 19.846 -2.8518 -0.5583 -0.3470 +24825TIP3 H229868 6.937 3.808 19.935 1.2731 -0.1843 0.2997 +24826TIP3 OH229869 4.324 4.509 3.467 -0.5321 0.1269 0.5066 +24826TIP3 H129870 4.262 4.550 3.528 -1.7860 -0.2071 -0.5009 +24826TIP3 H229871 4.302 4.416 3.470 -0.4326 0.0702 -0.2506 +24827TIP3 OH229872 10.246 2.322 2.516 -0.5171 -0.4018 0.7707 +24827TIP3 H129873 10.340 2.334 2.525 -0.7191 -0.1946 3.2907 +24827TIP3 H229874 10.233 2.227 2.520 -0.3160 -0.5845 -1.5810 +24828TIP3 OH229875 10.292 9.688 22.293 0.1401 -0.4478 0.1430 +24828TIP3 H129876 10.288 9.629 22.218 -1.5379 -0.1602 -0.0528 +24828TIP3 H229877 10.311 9.631 22.368 0.3828 -0.9524 -0.2989 +24829TIP3 OH229878 10.232 5.053 22.491 0.2270 -0.1770 -0.6341 +24829TIP3 H129879 10.315 5.101 22.496 0.0535 0.0026 2.1522 +24829TIP3 H229880 10.225 5.008 22.576 -2.4098 -0.3678 -0.8612 +24830TIP3 OH229881 3.452 0.860 21.128 -0.5758 -0.5287 -0.3544 +24830TIP3 H129882 3.507 0.784 21.111 0.3411 0.0710 -0.1276 +24830TIP3 H229883 3.402 0.836 21.206 1.0317 -0.2438 0.8172 +24831TIP3 OH229884 3.588 0.421 23.454 -0.1865 -0.5775 0.1338 +24831TIP3 H129885 3.551 0.411 23.541 -1.3798 1.0236 -0.1460 +24831TIP3 H229886 3.674 0.461 23.468 -0.1448 -0.8299 0.5921 +24832TIP3 OH229887 3.442 2.598 3.584 0.1468 -0.1618 0.0406 +24832TIP3 H129888 3.378 2.544 3.630 -0.5659 -1.3793 -2.1905 +24832TIP3 H229889 3.482 2.538 3.521 1.6303 1.2033 -0.3741 +24833TIP3 OH229890 7.198 7.382 1.778 0.5280 0.0395 -0.2532 +24833TIP3 H129891 7.161 7.468 1.757 0.0970 0.1471 0.8447 +24833TIP3 H229892 7.189 7.375 1.873 3.4006 0.1002 0.1341 +24834TIP3 OH229893 7.655 11.409 22.763 0.2682 -0.6417 -0.5417 +24834TIP3 H129894 7.687 11.375 22.846 0.9023 -1.1742 -0.9974 +24834TIP3 H229895 7.561 11.421 22.777 0.6110 0.7840 0.7521 +24835TIP3 OH229896 5.599 1.347 0.432 0.2325 -0.0971 -0.0935 +24835TIP3 H129897 5.577 1.259 0.462 1.1445 -0.8669 -1.5556 +24835TIP3 H229898 5.693 1.354 0.446 0.5365 -0.1752 -1.8988 +24836TIP3 OH229899 9.805 9.740 12.090 0.0925 0.7077 0.2210 +24836TIP3 H129900 9.749 9.671 12.055 -0.8309 1.2163 0.6551 +24836TIP3 H229901 9.869 9.694 12.145 -0.4466 0.1930 0.4214 +24837TIP3 OH229902 3.780 1.330 13.530 0.4639 0.1524 -0.3985 +24837TIP3 H129903 3.818 1.274 13.463 1.0905 -0.4368 0.4204 +24837TIP3 H229904 3.686 1.330 13.511 0.3868 -1.5381 -0.1806 +24838TIP3 OH229905 10.796 9.374 20.298 -0.4031 0.0532 0.0587 +24838TIP3 H129906 10.837 9.373 20.212 0.7699 0.0515 0.5988 +24838TIP3 H229907 10.865 9.404 20.357 -1.0395 -0.4323 1.0747 +24839TIP3 OH229908 2.571 11.040 3.274 0.6907 0.4855 -0.6966 +24839TIP3 H129909 2.536 11.052 3.362 1.2254 0.5761 -0.4883 +24839TIP3 H229910 2.501 10.996 3.225 0.4713 0.2382 -0.1663 +24840TIP3 OH229911 10.465 3.784 20.902 0.8937 0.2633 0.4789 +24840TIP3 H129912 10.412 3.774 20.981 1.3828 -0.1350 0.7610 +24840TIP3 H229913 10.529 3.713 20.907 0.5702 -0.1057 -0.5656 +24841TIP3 OH229914 4.069 2.022 20.802 -0.3705 -0.4246 0.6363 +24841TIP3 H129915 4.109 1.992 20.720 -1.5942 0.5083 -0.3594 +24841TIP3 H229916 4.137 2.075 20.844 0.3180 -1.0162 0.2894 +24842TIP3 OH229917 2.770 5.200 23.522 0.2526 -0.5814 -0.0102 +24842TIP3 H129918 2.796 5.128 23.579 0.2507 0.3957 1.2788 +24842TIP3 H229919 2.704 5.163 23.464 -3.6095 -0.5699 3.8583 +24843TIP3 OH229920 6.316 3.122 22.460 -0.2431 -0.4620 -0.1119 +24843TIP3 H129921 6.353 3.178 22.393 0.0969 -1.5373 -0.8389 +24843TIP3 H229922 6.365 3.144 22.539 0.4225 -0.3054 -0.5647 +24844TIP3 OH229923 2.618 0.451 1.562 -0.2588 0.0814 0.2318 +24844TIP3 H129924 2.539 0.410 1.598 -0.7475 1.1658 0.4385 +24844TIP3 H229925 2.613 0.541 1.591 1.1054 0.1528 0.2869 +24845TIP3 OH229926 10.374 11.130 21.387 0.3124 -0.3621 -0.0190 +24845TIP3 H129927 10.443 11.138 21.453 0.3225 0.8719 -0.1734 +24845TIP3 H229928 10.404 11.058 21.331 0.1359 -1.6697 1.4834 +24846TIP3 OH229929 11.143 6.224 20.695 0.2180 -0.9067 -0.4301 +24846TIP3 H129930 11.113 6.156 20.755 1.5455 -1.7917 -0.7142 +24846TIP3 H229931 11.153 6.302 20.749 -2.1853 -0.6344 -0.2648 +24847TIP3 OH229932 4.210 9.330 10.507 0.3242 0.3628 0.2524 +24847TIP3 H129933 4.264 9.400 10.470 1.6622 -0.2307 0.9870 +24847TIP3 H229934 4.267 9.253 10.505 -0.8297 -0.5098 0.2202 +24848TIP3 OH229935 9.166 9.028 7.693 0.7569 -0.4636 -0.3140 +24848TIP3 H129936 9.156 8.949 7.746 0.3154 -1.2904 -1.5760 +24848TIP3 H229937 9.241 9.073 7.731 0.0128 -0.6312 1.4632 +24849TIP3 OH229938 9.673 3.930 20.897 -0.2039 0.3752 0.5275 +24849TIP3 H129939 9.669 3.859 20.833 3.0943 0.0443 0.5419 +24849TIP3 H229940 9.641 4.007 20.850 -0.3103 -0.3859 -0.6757 +24850TIP3 OH229941 3.981 8.407 3.537 0.2739 0.0829 0.0023 +24850TIP3 H129942 3.937 8.412 3.622 0.2426 0.5095 -0.0325 +24850TIP3 H229943 4.036 8.329 3.542 0.3327 0.1514 0.4453 +24851TIP3 OH229944 2.955 2.505 21.343 0.2518 0.7601 -0.5303 +24851TIP3 H129945 2.891 2.489 21.412 -1.4524 0.3151 -2.1292 +24851TIP3 H229946 3.021 2.437 21.354 1.5013 2.2761 2.2413 +24852TIP3 OH229947 2.925 7.869 22.326 0.6743 -0.6341 -0.8450 +24852TIP3 H129948 2.948 7.781 22.297 -0.3506 -1.1470 -0.1748 +24852TIP3 H229949 2.843 7.858 22.375 -0.2541 0.8929 -1.9598 +24853TIP3 OH229950 2.855 10.783 10.611 -0.4376 0.2649 -0.0508 +24853TIP3 H129951 2.779 10.729 10.633 -0.3719 0.2110 0.0411 +24853TIP3 H229952 2.918 10.765 10.679 -0.9577 1.5417 0.8178 +24854TIP3 OH229953 3.864 6.271 21.943 -0.1928 -0.7380 0.5545 +24854TIP3 H129954 3.883 6.333 22.014 0.3060 0.8815 -0.9297 +24854TIP3 H229955 3.936 6.283 21.881 -0.6329 -2.0923 -0.2570 +24855TIP3 OH229956 8.834 2.444 22.104 0.7803 -0.1670 -0.6527 +24855TIP3 H129957 8.838 2.380 22.033 -1.2161 -1.1337 0.0588 +24855TIP3 H229958 8.797 2.397 22.178 -1.8195 2.0110 -0.4086 +24856TIP3 OH229959 8.441 6.358 2.239 -0.2150 -0.3947 -0.5040 +24856TIP3 H129960 8.481 6.445 2.246 -0.2449 -0.3516 -0.8389 +24856TIP3 H229961 8.509 6.298 2.268 0.0577 -0.3138 -0.9613 +24857TIP3 OH229962 9.099 5.533 2.784 0.3100 0.0704 -0.1859 +24857TIP3 H129963 9.067 5.451 2.747 1.5763 -0.3016 -0.5185 +24857TIP3 H229964 9.092 5.521 2.879 -0.2842 -0.0955 -0.2497 +24858TIP3 OH229965 10.865 6.244 2.799 0.3166 -0.1564 -0.1846 +24858TIP3 H129966 10.894 6.255 2.709 0.5682 -1.4716 -0.2817 +24858TIP3 H229967 10.918 6.307 2.849 1.7965 -0.9578 -0.6634 +24859TIP3 OH229968 6.286 3.907 21.542 0.3456 0.3110 0.2418 +24859TIP3 H129969 6.349 3.899 21.471 -0.0337 -0.7940 0.0148 +24859TIP3 H229970 6.331 3.871 21.618 -0.1290 -0.8453 -0.0058 +24860TIP3 OH229971 8.730 0.235 22.100 0.0805 0.1366 -0.2875 +24860TIP3 H129972 8.797 0.167 22.107 -0.4492 -0.5302 -1.3480 +24860TIP3 H229973 8.677 0.225 22.179 0.5460 -0.0812 0.0023 +24861TIP3 OH229974 10.297 6.906 1.762 -0.4511 -0.3687 -0.5916 +24861TIP3 H129975 10.331 6.989 1.730 0.4472 -0.7266 -0.6185 +24861TIP3 H229976 10.257 6.926 1.846 0.0229 0.0406 -0.4641 +24862TIP3 OH229977 8.821 1.216 2.746 0.3818 0.7605 0.0216 +24862TIP3 H129978 8.747 1.172 2.704 0.2013 0.1781 0.9246 +24862TIP3 H229979 8.811 1.197 2.840 1.8122 0.4625 0.1371 +24863TIP3 OH229980 4.267 8.284 10.245 -0.1036 -0.0957 -0.4139 +24863TIP3 H129981 4.271 8.278 10.150 2.6193 -1.0047 -0.3215 +24863TIP3 H229982 4.318 8.362 10.267 0.3289 -0.5675 0.3284 +24864TIP3 OH229983 9.659 10.541 2.892 -0.0127 0.5370 0.2715 +24864TIP3 H129984 9.703 10.581 2.817 1.0789 1.4507 1.3480 +24864TIP3 H229985 9.673 10.603 2.964 1.2888 -1.4984 1.8909 +24865TIP3 OH229986 3.202 2.905 2.238 0.4895 -0.2271 0.2440 +24865TIP3 H129987 3.181 2.895 2.145 0.7297 -1.3534 0.2977 +24865TIP3 H229988 3.297 2.913 2.241 0.4741 -0.0990 0.3852 +24866TIP3 OH229989 8.337 6.439 3.134 -0.0650 0.1413 0.3299 +24866TIP3 H129990 8.420 6.407 3.170 -0.5497 -0.1792 1.1985 +24866TIP3 H229991 8.351 6.532 3.120 0.6302 -0.0174 -0.0844 +24867TIP3 OH229992 5.230 9.344 1.156 -0.2886 0.4918 -0.0785 +24867TIP3 H129993 5.167 9.391 1.210 -0.4410 0.1081 0.0827 +24867TIP3 H229994 5.178 9.281 1.107 0.1354 -0.9601 1.2605 +24868TIP3 OH229995 2.553 6.357 19.943 0.0551 -0.4765 0.0995 +24868TIP3 H129996 2.471 6.354 19.993 -0.1527 2.8977 0.2355 +24868TIP3 H229997 2.526 6.353 19.852 -0.3998 1.2218 0.1233 +24869TIP3 OH229998 6.513 7.801 20.444 -0.1251 -0.1972 -0.7345 +24869TIP3 H129999 6.470 7.768 20.364 0.3244 -1.6441 -0.4084 +24869TIP3 H230000 6.533 7.722 20.494 1.5337 0.5514 -0.1724 +24870TIP3 OH230001 3.399 6.318 23.431 0.3556 0.4585 -0.4081 +24870TIP3 H130002 3.350 6.393 23.465 -1.1818 -0.8177 0.2800 +24870TIP3 H230003 3.411 6.338 23.338 -3.2558 -0.0132 -1.1020 +24871TIP3 OH230004 6.510 7.652 23.047 0.2919 -0.0633 -0.0046 +24871TIP3 H130005 6.419 7.662 23.020 -0.4123 2.0121 2.6852 +24871TIP3 H230006 6.561 7.680 22.970 -1.3762 0.6025 -0.9191 +24872TIP3 OH230007 0.108 9.863 21.640 -0.2125 0.2856 -0.2957 +24872TIP3 H130008 0.137 9.919 21.712 2.6365 -1.2476 -0.0843 +24872TIP3 H230009 0.133 9.912 21.561 -0.7015 0.7200 -0.1815 +24873TIP3 OH230010 7.461 9.751 1.826 -0.4757 0.7564 0.3908 +24873TIP3 H130011 7.553 9.767 1.849 -0.1310 1.6248 -1.4282 +24873TIP3 H230012 7.412 9.806 1.887 0.2795 1.3498 0.4909 +24874TIP3 OH230013 0.967 0.844 22.090 -0.1369 0.0521 0.2050 +24874TIP3 H130014 0.920 0.777 22.040 -0.2780 -0.1815 0.6487 +24874TIP3 H230015 0.910 0.921 22.087 0.0001 0.1372 -0.2573 +24875TIP3 OH230016 7.008 6.636 20.162 -0.2389 0.8767 -0.0166 +24875TIP3 H130017 6.980 6.567 20.103 1.4373 0.8461 -0.8352 +24875TIP3 H230018 6.941 6.704 20.154 -1.6037 -0.3663 0.3658 +24876TIP3 OH230019 2.809 2.479 1.734 -0.3939 -0.1830 0.6792 +24876TIP3 H130020 2.885 2.520 1.775 -0.9362 0.7688 0.7529 +24876TIP3 H230021 2.761 2.551 1.693 -0.7755 -0.8970 -0.1539 +24877TIP3 OH230022 1.971 0.392 1.644 0.1294 0.1680 0.5421 +24877TIP3 H130023 2.014 0.405 1.559 0.6547 -2.0062 0.4238 +24877TIP3 H230024 1.899 0.455 1.644 0.9200 1.1398 -0.9409 +24878TIP3 OH230025 8.925 1.887 21.457 -0.1757 -0.1593 -0.2408 +24878TIP3 H130026 8.978 1.819 21.499 -1.0516 0.4362 1.9658 +24878TIP3 H230027 8.847 1.841 21.427 -0.2215 -0.3656 0.1752 +24879TIP3 OH230028 1.698 5.091 22.878 -0.6156 -0.2126 0.5314 +24879TIP3 H130029 1.652 5.020 22.832 3.6321 -2.2902 -1.0372 +24879TIP3 H230030 1.757 5.046 22.938 0.0464 2.1907 1.8115 +24880TIP3 OH230031 9.955 10.983 1.062 0.1936 -0.5089 -0.0303 +24880TIP3 H130032 9.890 10.913 1.073 -1.1445 0.3534 -1.9405 +24880TIP3 H230033 9.934 11.045 1.132 -0.1968 -0.8538 0.1706 +24881TIP3 OH230034 8.283 3.431 2.361 0.3541 0.2314 0.1710 +24881TIP3 H130035 8.281 3.355 2.420 -0.3219 -0.3600 -0.5827 +24881TIP3 H230036 8.190 3.450 2.344 0.4816 -1.2431 -2.7099 +24882TIP3 OH230037 9.062 7.898 2.323 0.2300 0.2068 0.9935 +24882TIP3 H130038 9.047 7.807 2.347 1.7826 0.2651 2.3267 +24882TIP3 H230039 9.087 7.895 2.230 -0.5914 -0.6132 0.7935 +24883TIP3 OH230040 3.247 9.217 1.552 0.0227 -0.5644 0.3915 +24883TIP3 H130041 3.200 9.300 1.536 0.1392 -0.5601 0.0599 +24883TIP3 H230042 3.219 9.161 1.480 -2.1309 -1.7268 2.0310 +24884TIP3 OH230043 6.692 2.552 13.785 0.1152 0.1854 0.3442 +24884TIP3 H130044 6.673 2.485 13.720 0.7885 -0.6122 0.9505 +24884TIP3 H230045 6.685 2.635 13.738 -3.2832 -0.0794 0.1036 +24885TIP3 OH230046 4.685 3.583 23.254 0.5611 0.1241 0.3130 +24885TIP3 H130047 4.745 3.544 23.319 1.1166 -0.7383 -0.6823 +24885TIP3 H230048 4.689 3.523 23.180 0.9107 1.7263 -1.0212 +24886TIP3 OH230049 0.054 2.586 22.259 0.3378 -0.9321 0.9704 +24886TIP3 H130050 0.082 2.665 22.213 1.7121 -0.9001 1.8250 +24886TIP3 H230051 -0.025 2.558 22.212 -0.4741 1.2107 0.9608 +24887TIP3 OH230052 9.312 6.413 1.556 0.0183 0.2655 -0.2119 +24887TIP3 H130053 9.402 6.398 1.585 -0.1249 1.4077 0.9137 +24887TIP3 H230054 9.320 6.474 1.482 0.1412 1.0747 0.4534 +24888TIP3 OH230055 5.316 5.627 1.055 0.3457 1.1904 -0.1709 +24888TIP3 H130056 5.367 5.690 1.005 -0.8723 1.7423 -0.7574 +24888TIP3 H230057 5.238 5.611 1.002 -0.8739 1.6157 1.4189 +24889TIP3 OH230058 10.569 8.741 10.983 0.2735 0.2602 0.1880 +24889TIP3 H130059 10.526 8.827 10.982 -0.1585 0.0402 -0.5096 +24889TIP3 H230060 10.662 8.761 10.977 0.1736 0.6841 -0.0129 +24890TIP3 OH230061 4.790 4.100 21.732 -0.6054 -0.3361 0.3740 +24890TIP3 H130062 4.780 4.156 21.655 -1.1195 -2.6084 -1.3256 +24890TIP3 H230063 4.766 4.156 21.806 -1.1153 1.6451 -1.2012 +24891TIP3 OH230064 8.923 6.962 9.284 0.3386 -0.2289 0.0526 +24891TIP3 H130065 8.852 7.012 9.324 -1.2884 -0.6563 -2.1346 +24891TIP3 H230066 8.883 6.878 9.262 1.5742 -0.5451 -1.0735 +24892TIP3 OH230067 9.502 10.028 0.863 0.0758 0.2055 -0.0003 +24892TIP3 H130068 9.413 10.057 0.841 -0.1343 -0.1401 0.3668 +24892TIP3 H230069 9.545 10.016 0.778 0.9772 3.9102 -0.1978 +24893TIP3 OH230070 5.615 11.474 21.105 0.0077 0.1193 0.8508 +24893TIP3 H130071 5.597 11.554 21.153 0.0248 0.4679 0.2822 +24893TIP3 H230072 5.556 11.409 21.144 -0.8567 0.6891 0.5312 +24894TIP3 OH230073 8.915 4.098 21.720 0.0383 -0.3671 -0.3581 +24894TIP3 H130074 8.842 4.138 21.767 1.6643 -1.2700 3.3056 +24894TIP3 H230075 8.882 4.011 21.695 -0.8893 0.1672 -1.0742 +24895TIP3 OH230076 8.799 4.747 9.507 0.3533 -0.1703 0.4758 +24895TIP3 H130077 8.853 4.778 9.580 -0.1830 0.2239 0.7080 +24895TIP3 H230078 8.721 4.801 9.510 0.4700 0.0841 -0.6111 +24896TIP3 OH230079 6.896 4.584 1.578 0.4166 -0.4975 0.5409 +24896TIP3 H130080 6.935 4.585 1.491 -0.3142 1.2160 0.1936 +24896TIP3 H230081 6.946 4.649 1.628 0.0164 -0.5351 1.0052 +24897TIP3 OH230082 10.921 5.920 21.564 -0.0988 -0.2861 -0.9031 +24897TIP3 H130083 10.907 5.988 21.630 -2.0538 0.2035 -1.7317 +24897TIP3 H230084 10.840 5.869 21.565 1.9271 -3.8545 0.9559 +24898TIP3 OH230085 6.670 0.511 23.370 0.2707 -0.1187 -0.1516 +24898TIP3 H130086 6.617 0.527 23.292 -0.4637 -1.9312 -0.0643 +24898TIP3 H230087 6.728 0.439 23.345 1.0321 0.2362 0.5359 +24899TIP3 OH230088 0.695 1.852 2.891 0.1484 0.0607 -0.6682 +24899TIP3 H130089 0.658 1.766 2.872 -0.8117 0.4695 -0.7080 +24899TIP3 H230090 0.735 1.843 2.977 1.0554 -0.7252 -1.1558 +24900TIP3 OH230091 9.965 3.777 21.336 -0.2721 -0.3271 0.0203 +24900TIP3 H130092 9.935 3.793 21.247 -1.0574 0.3105 0.3914 +24900TIP3 H230093 9.969 3.863 21.376 -0.9904 -0.6951 0.9265 +24901TIP3 OH230094 7.737 5.370 21.119 0.3967 0.2432 0.3523 +24901TIP3 H130095 7.643 5.354 21.107 0.6269 -1.4701 0.5243 +24901TIP3 H230096 7.752 5.353 21.212 0.4498 3.1281 0.9415 +24902TIP3 OH230097 7.625 7.607 21.107 0.5543 -0.0349 0.4148 +24902TIP3 H130098 7.669 7.641 21.029 2.7978 -0.7681 1.2953 +24902TIP3 H230099 7.668 7.651 21.180 0.5004 -1.4933 1.3696 +24903TIP3 OH230100 7.895 11.557 23.014 -0.1720 0.3413 -0.1570 +24903TIP3 H130101 7.985 11.561 22.981 -0.1331 -1.0377 -0.2635 +24903TIP3 H230102 7.870 11.465 23.007 -0.8296 0.2998 1.9096 +24904TIP3 OH230103 0.587 6.859 18.584 0.2283 -0.8359 -0.2749 +24904TIP3 H130104 0.505 6.824 18.621 0.4840 -0.2379 0.9006 +24904TIP3 H230105 0.564 6.885 18.495 -0.6122 -1.5905 -0.2932 +24905TIP3 OH230106 8.604 5.543 20.684 -0.4446 -0.1010 0.5071 +24905TIP3 H130107 8.679 5.601 20.696 -0.7416 0.6335 -0.9189 +24905TIP3 H230108 8.537 5.577 20.742 -0.3906 0.5837 0.1682 +24906TIP3 OH230109 2.727 11.524 22.892 -0.5141 0.3779 -0.5042 +24906TIP3 H130110 2.740 11.452 22.831 -0.1945 -0.1246 0.1414 +24906TIP3 H230111 2.669 11.585 22.846 -0.1361 0.0964 -1.3658 +24907TIP3 OH230112 8.021 5.131 0.880 -0.0507 0.1580 0.1789 +24907TIP3 H130113 8.093 5.076 0.908 -0.8959 -2.1159 -1.7954 +24907TIP3 H230114 7.948 5.106 0.937 -0.3209 -0.4778 -0.4381 +24908TIP3 OH230115 11.531 3.791 19.645 0.2607 0.3514 0.1493 +24908TIP3 H130116 11.528 3.697 19.661 1.0686 0.3656 0.4576 +24908TIP3 H230117 11.578 3.800 19.562 -0.6905 0.4430 -0.3859 +24909TIP3 OH230118 3.802 3.934 21.536 0.5465 -0.3015 0.2160 +24909TIP3 H130119 3.887 3.916 21.495 -0.5513 -2.9268 -1.1491 +24909TIP3 H230120 3.752 3.980 21.468 0.5985 0.6017 0.7692 +24910TIP3 OH230121 0.754 9.760 20.625 -0.0820 -0.1320 -0.0114 +24910TIP3 H130122 0.675 9.725 20.667 -0.0179 -0.9681 -0.5705 +24910TIP3 H230123 0.801 9.683 20.594 -0.3569 0.4783 -2.0461 +24911TIP3 OH230124 1.566 1.970 4.745 0.0439 0.2859 -0.2270 +24911TIP3 H130125 1.590 1.961 4.837 0.1359 0.5355 -0.2234 +24911TIP3 H230126 1.631 2.031 4.709 -0.1258 0.3682 -0.4015 +24912TIP3 OH230127 0.623 1.683 0.764 0.8560 -0.2105 0.1622 +24912TIP3 H130128 0.616 1.644 0.676 1.5985 -0.2120 0.0947 +24912TIP3 H230129 0.615 1.609 0.824 -0.9341 -0.0609 0.1621 +24913TIP3 OH230130 4.449 10.258 1.330 -0.0538 0.4156 -0.2641 +24913TIP3 H130131 4.461 10.208 1.249 -0.5918 -0.3620 0.1187 +24913TIP3 H230132 4.535 10.298 1.346 0.7852 -1.3870 0.0452 +24914TIP3 OH230133 8.031 7.241 0.753 0.4556 0.3792 -0.1867 +24914TIP3 H130134 7.968 7.170 0.744 -0.5241 1.0963 0.6586 +24914TIP3 H230135 7.994 7.312 0.700 0.6193 0.7658 0.2138 +24915TIP3 OH230136 2.792 3.710 1.378 0.5592 -0.0757 -0.6492 +24915TIP3 H130137 2.783 3.787 1.435 1.2145 1.1335 -2.0999 +24915TIP3 H230138 2.706 3.669 1.380 1.1007 -1.3094 2.8103 +24916TIP3 OH230139 2.496 7.423 1.297 0.1458 -0.7695 0.4525 +24916TIP3 H130140 2.538 7.501 1.334 -0.0500 -0.5776 0.2743 +24916TIP3 H230141 2.412 7.418 1.342 -0.0278 -0.6244 0.1446 +24917TIP3 OH230142 11.250 8.971 22.848 0.0431 -0.2100 0.1292 +24917TIP3 H130143 11.266 8.913 22.922 0.5389 -0.5828 -0.2658 +24917TIP3 H230144 11.311 9.044 22.862 0.3385 -0.4201 -0.0624 +24918TIP3 OH230145 9.651 5.170 1.829 -0.0433 -0.0217 -0.2839 +24918TIP3 H130146 9.648 5.221 1.748 0.5404 1.5457 0.6305 +24918TIP3 H230147 9.564 5.182 1.868 0.4962 1.4942 0.5824 +24919TIP3 OH230148 10.638 3.308 21.221 0.3077 0.1035 -0.5324 +24919TIP3 H130149 10.705 3.374 21.206 1.1356 -0.8111 -0.9102 +24919TIP3 H230150 10.607 3.325 21.310 -1.2294 2.5189 -1.4001 +24920TIP3 OH230151 9.657 4.657 0.677 -0.2307 -0.1364 0.2887 +24920TIP3 H130152 9.615 4.639 0.761 -0.5736 0.3226 0.2202 +24920TIP3 H230153 9.747 4.627 0.688 -1.1948 -3.8027 -0.4592 +24921TIP3 OH230154 0.295 2.267 21.326 0.3654 -0.2977 -0.1220 +24921TIP3 H130155 0.362 2.269 21.394 -1.7619 1.6150 2.1129 +24921TIP3 H230156 0.253 2.181 21.336 1.7817 -1.1234 -0.9240 +24922TIP3 OH230157 0.156 8.039 0.873 -0.4608 0.0573 -0.6246 +24922TIP3 H130158 0.171 8.124 0.833 0.6112 -0.6943 -1.9308 +24922TIP3 H230159 0.072 8.010 0.838 -0.4324 0.2303 -0.8391 +24923TIP3 OH230160 4.258 3.761 21.668 0.0465 0.0546 -0.4407 +24923TIP3 H130161 4.333 3.786 21.612 0.6912 -1.2336 -0.1957 +24923TIP3 H230162 4.291 3.769 21.757 -0.1637 -0.3444 -0.3249 +24924TIP3 OH230163 6.443 3.614 0.177 0.1942 -0.2176 0.1844 +24924TIP3 H130164 6.506 3.582 0.113 2.3155 -0.4785 2.2806 +24924TIP3 H230165 6.496 3.644 0.251 -2.0779 1.2071 1.3656 +24925TIP3 OH230166 4.262 7.615 2.827 -0.3153 0.7077 -0.3545 +24925TIP3 H130167 4.185 7.564 2.801 0.3185 -0.7594 0.4895 +24925TIP3 H230168 4.251 7.628 2.921 1.0875 -0.7329 0.0608 +24926TIP3 OH230169 0.329 4.935 20.742 -0.5437 0.5646 0.3337 +24926TIP3 H130170 0.401 4.887 20.700 -1.0806 0.9345 -1.0563 +24926TIP3 H230171 0.285 4.869 20.796 -0.7505 -0.3339 -0.8799 +24927TIP3 OH230172 8.895 0.971 1.165 -0.6959 -0.1942 -0.0996 +24927TIP3 H130173 8.887 0.878 1.144 1.5943 -0.2315 -1.0971 +24927TIP3 H230174 8.968 0.975 1.227 -0.2889 0.9749 -0.6299 +24928TIP3 OH230175 1.529 10.963 14.052 0.0348 -0.5752 -0.7169 +24928TIP3 H130176 1.460 10.946 14.117 0.7247 1.2724 0.5856 +24928TIP3 H230177 1.495 10.926 13.971 -1.4498 -1.7939 0.3924 +24929TIP3 OH230178 2.708 6.096 21.262 -0.6276 0.2095 0.8847 +24929TIP3 H130179 2.705 6.098 21.357 1.5566 -0.7908 1.0358 +24929TIP3 H230180 2.670 6.011 21.238 -1.1210 0.4354 0.8626 +24930TIP3 OH230181 2.617 3.546 4.272 0.2647 -0.2079 0.1325 +24930TIP3 H130182 2.632 3.639 4.287 0.9373 -0.5991 2.1546 +24930TIP3 H230183 2.647 3.503 4.352 -0.9423 -2.0860 -0.3424 +24931TIP3 OH230184 0.290 6.428 21.535 -0.0933 0.1759 0.4125 +24931TIP3 H130185 0.351 6.484 21.583 0.6248 0.4032 -0.7483 +24931TIP3 H230186 0.307 6.340 21.569 2.3871 -0.1066 -1.3357 +24932TIP3 OH230187 2.037 9.388 22.086 0.1794 -0.4647 -0.3006 +24932TIP3 H130188 2.132 9.394 22.091 0.2715 -0.4664 -1.6036 +24932TIP3 H230189 2.009 9.475 22.057 -0.5616 0.6832 3.3715 +24933TIP3 OH230190 0.722 5.002 2.228 -0.6345 0.2305 -0.0611 +24933TIP3 H130191 0.676 4.929 2.187 1.1054 0.2788 -2.3288 +24933TIP3 H230192 0.683 5.010 2.315 -2.3553 -1.9787 -0.5450 +24934TIP3 OH230193 4.597 5.886 3.498 0.7010 -0.2158 0.2067 +24934TIP3 H130194 4.598 5.959 3.436 2.0560 1.1842 1.7638 +24934TIP3 H230195 4.670 5.830 3.470 -1.0806 -1.7186 -1.7181 +24935TIP3 OH230196 11.075 6.202 1.301 -0.0602 -0.0970 -0.0244 +24935TIP3 H130197 11.086 6.198 1.206 2.5986 0.7736 0.1773 +24935TIP3 H230198 11.004 6.140 1.319 -0.9128 -0.0015 -2.5799 +24936TIP3 OH230199 8.011 10.272 0.911 0.4258 -0.3666 -0.0857 +24936TIP3 H130200 7.937 10.228 0.870 1.0348 0.0850 -1.7437 +24936TIP3 H230201 8.006 10.246 1.003 -1.1871 -1.1515 -0.3584 +24937TIP3 OH230202 2.713 6.709 7.166 0.0733 0.1612 0.2144 +24937TIP3 H130203 2.721 6.733 7.258 0.6798 -0.9966 0.4823 +24937TIP3 H230204 2.778 6.763 7.121 0.0950 0.4005 0.5316 +24938TIP3 OH230205 11.422 5.655 19.719 0.1360 0.8131 -0.0026 +24938TIP3 H130206 11.380 5.597 19.656 -0.5034 1.3488 -0.0817 +24938TIP3 H230207 11.393 5.623 19.805 1.1193 -0.0018 0.0318 +24939TIP3 OH230208 8.178 3.731 19.617 0.0039 0.0699 -0.2678 +24939TIP3 H130209 8.091 3.766 19.598 -0.2744 0.2000 1.1525 +24939TIP3 H230210 8.198 3.676 19.542 -1.7870 -0.8569 -0.1148 +24940TIP3 OH230211 8.538 5.185 21.288 -0.1922 -0.0793 0.7749 +24940TIP3 H130212 8.504 5.261 21.241 -0.2955 0.7940 2.2085 +24940TIP3 H230213 8.625 5.213 21.318 -0.0326 -0.7048 0.9047 +24941TIP3 OH230214 2.252 2.082 15.720 -0.3111 -0.2495 0.0953 +24941TIP3 H130215 2.298 2.163 15.699 -0.2858 -0.2696 0.0724 +24941TIP3 H230216 2.186 2.073 15.651 0.3739 -0.7881 -0.4962 +24942TIP3 OH230217 7.912 7.083 1.378 -0.3836 0.1079 0.1054 +24942TIP3 H130218 7.931 7.021 1.448 2.4181 1.1124 0.3654 +24942TIP3 H230219 7.833 7.049 1.336 -2.0789 -0.6412 3.5631 +24943TIP3 OH230220 0.739 7.544 14.591 0.7232 -0.3601 0.5218 +24943TIP3 H130221 0.779 7.594 14.520 0.1168 0.5977 0.8449 +24943TIP3 H230222 0.808 7.538 14.658 0.3836 1.2588 1.0651 +24944TIP3 OH230223 9.038 6.428 1.244 0.1556 0.1191 0.2395 +24944TIP3 H130224 9.019 6.416 1.151 1.4017 -1.1942 0.1359 +24944TIP3 H230225 8.952 6.443 1.284 -0.5266 -0.5177 -0.9416 +24945TIP3 OH230226 5.849 10.293 2.336 -0.2103 0.4747 -0.2408 +24945TIP3 H130227 5.943 10.296 2.322 -0.4382 1.4875 -1.8328 +24945TIP3 H230228 5.831 10.368 2.393 -0.0455 0.2439 0.1141 +24946TIP3 OH230229 11.711 5.878 20.181 -0.1214 0.1130 -0.2882 +24946TIP3 H130230 11.657 5.945 20.140 1.7882 1.7265 -0.3511 +24946TIP3 H230231 11.703 5.802 20.123 1.1534 1.7750 -2.8761 +24947TIP3 OH230232 5.873 9.454 2.087 0.1725 0.3046 0.1924 +24947TIP3 H130233 5.827 9.389 2.140 0.6476 0.5062 0.8689 +24947TIP3 H230234 5.854 9.538 2.130 1.1510 0.3920 0.4837 +24948TIP3 OH230235 2.350 3.952 0.539 -0.0055 0.2147 -0.2027 +24948TIP3 H130236 2.297 3.989 0.468 0.3167 -0.2733 -0.7019 +24948TIP3 H230237 2.287 3.906 0.595 -0.4312 1.5798 0.4871 +24949TIP3 OH230238 1.426 8.086 3.542 -0.6461 0.1594 0.1898 +24949TIP3 H130239 1.355 8.024 3.526 1.1915 -1.7896 -0.8403 +24949TIP3 H230240 1.414 8.112 3.634 -1.7220 -1.3899 0.5359 +24950TIP3 OH230241 8.312 2.289 10.521 -0.1696 0.0913 0.2192 +24950TIP3 H130242 8.379 2.341 10.566 -0.4451 1.8117 -1.2344 +24950TIP3 H230243 8.362 2.240 10.455 -0.2861 1.8643 -1.3071 +24951TIP3 OH230244 3.801 11.311 20.723 0.0511 -0.0508 0.0252 +24951TIP3 H130245 3.735 11.361 20.771 0.8349 -0.2219 1.3207 +24951TIP3 H230246 3.764 11.301 20.635 -1.4924 0.1454 0.6173 +24952TIP3 OH230247 6.783 4.465 21.910 0.3467 -0.3805 -0.0021 +24952TIP3 H130248 6.789 4.376 21.876 0.5697 0.0375 -1.1422 +24952TIP3 H230249 6.804 4.520 21.834 -0.4945 0.6602 0.5004 +24953TIP3 OH230250 10.187 2.885 2.794 0.3543 0.2373 0.1020 +24953TIP3 H130251 10.236 2.811 2.759 0.4362 0.5844 -0.5258 +24953TIP3 H230252 10.252 2.953 2.810 0.1987 0.3883 0.1068 +24954TIP3 OH230253 11.005 5.969 20.538 -0.1011 -0.2055 0.5961 +24954TIP3 H130254 10.963 5.942 20.619 -0.9851 -0.1829 0.1621 +24954TIP3 H230255 10.976 6.060 20.526 1.7504 0.5182 1.3469 +24955TIP3 OH230256 2.466 3.667 20.886 0.0032 -0.0650 0.5745 +24955TIP3 H130257 2.460 3.737 20.951 1.2243 -0.5915 1.2788 +24955TIP3 H230258 2.393 3.608 20.908 -1.2638 1.1349 -0.2563 +24956TIP3 OH230259 8.195 10.486 20.659 -0.1771 0.2101 -0.0839 +24956TIP3 H130260 8.243 10.440 20.728 0.4413 -0.1971 -0.7708 +24956TIP3 H230261 8.249 10.475 20.580 -0.9879 0.4535 -0.6934 +24957TIP3 OH230262 7.188 1.155 8.276 -0.5690 0.7171 0.2340 +24957TIP3 H130263 7.212 1.205 8.354 -0.7219 1.5621 -0.2529 +24957TIP3 H230264 7.096 1.176 8.261 -0.9437 -0.5408 0.6211 +24958TIP3 OH230265 7.699 5.588 12.381 -0.0733 -0.1147 -0.5817 +24958TIP3 H130266 7.742 5.633 12.309 -0.4651 1.6759 0.2532 +24958TIP3 H230267 7.648 5.518 12.339 1.3076 -0.4233 -1.8262 +24959TIP3 OH230268 4.799 5.738 23.327 0.7390 0.1228 -0.4639 +24959TIP3 H130269 4.889 5.754 23.296 1.2415 1.1751 1.4034 +24959TIP3 H230270 4.808 5.666 23.389 0.3953 0.5577 0.0975 +24960TIP3 OH230271 6.352 8.154 4.574 0.4635 -0.5632 0.1011 +24960TIP3 H130272 6.411 8.226 4.550 0.4435 -0.1639 1.1776 +24960TIP3 H230273 6.410 8.085 4.607 0.5738 -1.4906 -1.8884 +24961TIP3 OH230274 11.348 0.034 1.522 0.1258 0.0395 -1.1075 +24961TIP3 H130275 11.397 -0.046 1.501 0.8816 0.1556 0.0922 +24961TIP3 H230276 11.343 0.082 1.439 2.3556 0.1605 -1.2454 +24962TIP3 OH230277 7.129 6.647 22.191 -0.0165 -0.0445 0.9261 +24962TIP3 H130278 7.122 6.556 22.163 -0.7258 0.5777 -1.0687 +24962TIP3 H230279 7.195 6.685 22.133 -1.2624 1.2175 0.2701 +24963TIP3 OH230280 7.405 11.379 18.784 0.2874 -0.3182 0.3215 +24963TIP3 H130281 7.362 11.359 18.867 1.3081 -1.6776 0.5581 +24963TIP3 H230282 7.366 11.318 18.721 -0.0175 0.2617 -0.0590 +24964TIP3 OH230283 1.926 11.178 3.225 0.2388 -0.0966 -0.0086 +24964TIP3 H130284 1.913 11.132 3.142 1.6662 0.5944 -0.6647 +24964TIP3 H230285 1.865 11.137 3.286 -1.5740 0.0339 -1.6483 +24965TIP3 OH230286 3.864 0.215 8.728 -0.0802 0.0229 0.3624 +24965TIP3 H130287 3.872 0.258 8.643 2.1088 -0.9501 -0.0034 +24965TIP3 H230288 3.777 0.175 8.727 -1.4103 2.6971 -0.0412 +24966TIP3 OH230289 11.039 11.008 21.190 -0.7881 0.1671 0.6951 +24966TIP3 H130290 10.987 11.068 21.136 0.1758 0.1607 -0.2702 +24966TIP3 H230291 11.091 10.958 21.128 0.9719 0.7297 1.6261 +24967TIP3 OH230292 8.122 10.693 14.248 -0.1792 0.8179 -0.0606 +24967TIP3 H130293 8.028 10.691 14.230 -0.6612 -1.2173 2.1664 +24967TIP3 H230294 8.131 10.745 14.328 0.7423 1.7764 -0.7543 +24968TIP3 OH230295 8.169 6.388 22.511 0.3735 0.0394 -0.5124 +24968TIP3 H130296 8.243 6.332 22.488 0.0402 -1.0404 0.8893 +24968TIP3 H230297 8.111 6.331 22.561 -0.7729 1.2198 -0.4599 +24969TIP3 OH230298 5.804 9.797 2.785 0.6397 -0.1057 -0.0167 +24969TIP3 H130299 5.844 9.876 2.820 1.0094 -0.1534 -0.3191 +24969TIP3 H230300 5.728 9.781 2.841 0.5143 0.5087 -0.0095 +24970TIP3 OH230301 3.218 2.244 0.048 -0.5275 -0.2372 -0.4474 +24970TIP3 H130302 3.188 2.261 0.138 -1.5178 0.6159 -0.9290 +24970TIP3 H230303 3.230 2.330 0.010 -0.0384 -0.6008 -1.1326 +24971TIP3 OH230304 7.507 8.935 23.127 -0.1610 -0.1090 0.4271 +24971TIP3 H130305 7.512 8.841 23.109 0.4077 0.3126 -1.9386 +24971TIP3 H230306 7.507 8.976 23.041 2.9329 2.2059 1.3562 +24972TIP3 OH230307 4.280 2.698 0.826 -0.0226 0.4768 -0.4286 +24972TIP3 H130308 4.363 2.693 0.874 -1.0102 1.2867 1.4812 +24972TIP3 H230309 4.235 2.773 0.864 -1.8306 -0.2314 -1.0697 +24973TIP3 OH230310 10.411 9.598 9.783 -0.4438 -0.2799 0.4144 +24973TIP3 H130311 10.486 9.601 9.724 -0.3921 -1.2465 0.4270 +24973TIP3 H230312 10.355 9.671 9.754 0.6166 0.6309 0.5972 +24974TIP3 OH230313 8.851 4.533 0.952 -0.2648 0.4606 -0.0008 +24974TIP3 H130314 8.841 4.627 0.962 1.6199 0.5811 1.3543 +24974TIP3 H230315 8.795 4.495 1.020 1.2295 0.7693 1.4745 +24975TIP3 OH230316 6.727 11.623 19.990 -0.6603 -0.9271 0.6562 +24975TIP3 H130317 6.724 11.570 20.070 -0.1744 -4.6073 -1.5182 +24975TIP3 H230318 6.819 11.625 19.966 -0.8087 0.0802 0.1160 +24976TIP3 OH230319 7.069 0.710 20.686 0.6731 0.0574 0.1983 +24976TIP3 H130320 7.022 0.641 20.640 0.8372 -0.0270 0.1561 +24976TIP3 H230321 7.001 0.767 20.721 0.5439 0.5558 -0.8190 +24977TIP3 OH230322 9.812 1.504 20.454 -0.1349 0.4400 -0.3933 +24977TIP3 H130323 9.730 1.548 20.475 -0.9812 -0.6722 -1.2448 +24977TIP3 H230324 9.809 1.490 20.359 -0.0931 -1.7314 -0.1295 +24978TIP3 OH230325 11.301 7.304 21.343 0.0213 0.0303 0.0433 +24978TIP3 H130326 11.353 7.366 21.292 -0.5646 0.1186 -0.4605 +24978TIP3 H230327 11.346 7.220 21.332 0.3549 0.2071 0.0497 +24979TIP3 OH230328 0.399 5.382 1.661 0.4247 -0.6392 0.1828 +24979TIP3 H130329 0.392 5.343 1.748 0.6161 0.5043 0.7293 +24979TIP3 H230330 0.465 5.451 1.671 -1.0431 0.9076 -0.3093 +24980TIP3 OH230331 8.986 8.981 2.633 0.7585 -0.4042 0.1622 +24980TIP3 H130332 8.965 9.064 2.675 -0.2596 -0.2826 -0.5684 +24980TIP3 H230333 8.998 8.920 2.706 0.3700 0.1067 0.6634 +24981TIP3 OH230334 11.392 5.435 9.817 0.1731 0.8721 0.4501 +24981TIP3 H130335 11.483 5.412 9.799 -0.4672 -2.3632 0.7290 +24981TIP3 H230336 11.391 5.457 9.910 0.6635 0.9420 0.4441 +24982TIP3 OH230337 6.105 5.431 20.825 -0.9244 -0.0753 -0.1331 +24982TIP3 H130338 6.123 5.373 20.750 0.2889 -1.4771 1.1711 +24982TIP3 H230339 6.149 5.513 20.803 0.3760 -0.8410 -0.4951 +24983TIP3 OH230340 11.401 0.529 0.712 -0.2210 -0.2361 0.1592 +24983TIP3 H130341 11.348 0.496 0.639 -0.7347 -0.1044 0.4713 +24983TIP3 H230342 11.478 0.472 0.713 -0.2447 -0.2916 -0.4340 +24984TIP3 OH230343 2.285 4.060 1.422 -0.5076 -0.7144 -0.1029 +24984TIP3 H130344 2.297 3.976 1.378 2.3478 0.5666 -2.1166 +24984TIP3 H230345 2.371 4.103 1.415 -1.9784 2.5963 0.2992 +24985TIP3 OH230346 7.007 1.077 8.789 0.5952 -0.6978 -0.5262 +24985TIP3 H130347 7.050 0.992 8.778 0.1484 -1.0254 0.1680 +24985TIP3 H230348 6.946 1.063 8.862 -0.3139 -0.0990 -1.1549 +24986TIP3 OH230349 9.797 1.902 20.894 0.3193 -0.4212 0.2025 +24986TIP3 H130350 9.702 1.900 20.902 0.4383 0.6824 2.4964 +24986TIP3 H230351 9.819 1.995 20.894 1.3655 -0.6034 -1.6559 +24987TIP3 OH230352 1.076 8.173 3.282 0.1537 0.2283 0.0010 +24987TIP3 H130353 1.017 8.182 3.357 0.9003 0.7916 0.5408 +24987TIP3 H230354 1.074 8.080 3.260 -1.1840 0.2842 -0.2161 +24988TIP3 OH230355 2.189 5.232 20.843 -0.3060 0.0763 0.4191 +24988TIP3 H130356 2.126 5.290 20.798 -1.8147 -1.3090 0.6529 +24988TIP3 H230357 2.238 5.191 20.771 -3.0171 -2.4798 -0.2085 +24989TIP3 OH230358 9.356 8.000 12.377 -0.0449 -0.3229 0.1977 +24989TIP3 H130359 9.416 7.980 12.305 -0.9219 -0.2624 -0.5796 +24989TIP3 H230360 9.370 7.930 12.440 1.9654 0.5623 0.7881 +24990TIP3 OH230361 5.044 6.510 0.724 -0.1671 0.3269 -0.1283 +24990TIP3 H130362 5.073 6.495 0.634 0.6878 -0.4676 0.2657 +24990TIP3 H230363 5.096 6.449 0.777 0.0304 1.4444 1.0172 +24991TIP3 OH230364 1.884 4.023 21.377 1.0330 -0.0097 -0.0649 +24991TIP3 H130365 1.892 3.930 21.399 -2.8772 -0.5180 -0.0563 +24991TIP3 H230366 1.872 4.024 21.282 -0.8192 0.1780 0.1216 +24992TIP3 OH230367 9.394 10.897 19.429 0.0370 0.0558 -0.5045 +24992TIP3 H130368 9.430 10.866 19.512 0.5357 -0.3277 -0.8569 +24992TIP3 H230369 9.379 10.991 19.443 0.9734 0.1780 -0.2768 +24993TIP3 OH230370 8.899 0.519 3.753 -0.0185 0.3008 -0.4660 +24993TIP3 H130371 8.837 0.461 3.708 1.2556 0.1163 -2.0592 +24993TIP3 H230372 8.985 0.492 3.720 1.0433 -0.0308 2.3168 +24994TIP3 OH230373 8.607 10.391 12.391 0.1028 0.0996 0.1632 +24994TIP3 H130374 8.529 10.344 12.421 0.9399 -1.7213 -0.4185 +24994TIP3 H230375 8.669 10.383 12.463 1.1455 -1.9426 -0.8939 +24995TIP3 OH230376 6.213 0.846 0.954 0.7720 -0.1089 0.3951 +24995TIP3 H130377 6.201 0.767 0.902 1.3054 -1.2691 1.9794 +24995TIP3 H230378 6.288 0.890 0.913 0.3263 -0.2780 -0.6339 +24996TIP3 OH230379 3.051 2.778 20.757 -0.5520 -0.1000 0.4124 +24996TIP3 H130380 3.112 2.750 20.825 -0.5966 1.7246 1.2542 +24996TIP3 H230381 3.089 2.858 20.722 -2.0479 0.6436 0.4035 +24997TIP3 OH230382 7.141 9.113 2.110 0.1951 0.1126 -0.2413 +24997TIP3 H130383 7.137 9.191 2.055 0.6851 0.1073 -0.2844 +24997TIP3 H230384 7.099 9.044 2.058 0.8916 0.0443 -0.7117 +24998TIP3 OH230385 10.860 7.323 19.332 -0.0135 -0.3625 0.3920 +24998TIP3 H130386 10.946 7.295 19.363 0.3725 -0.4762 -0.7186 +24998TIP3 H230387 10.871 7.417 19.313 -0.0376 -0.4515 -0.0650 +24999TIP3 OH230388 7.400 6.138 11.559 -0.5084 0.0945 -0.3361 +24999TIP3 H130389 7.470 6.079 11.589 -0.9147 -0.5077 -0.5473 +24999TIP3 H230390 7.360 6.171 11.640 -0.9841 -0.7801 -0.1968 +25000TIP3 OH230391 5.843 9.137 1.232 -0.1127 0.5716 0.0055 +25000TIP3 H130392 5.770 9.121 1.292 0.0188 -0.6082 -0.1156 +25000TIP3 H230393 5.848 9.057 1.180 -0.5044 1.7372 -1.9029 +25001TIP3 OH230394 8.393 9.412 12.637 0.6201 0.5926 0.6143 +25001TIP3 H130395 8.408 9.494 12.589 3.6224 -0.0254 0.3548 +25001TIP3 H230396 8.391 9.439 12.729 0.1952 1.1045 0.4647 +25002TIP3 OH230397 0.784 3.971 3.202 -0.1264 -0.1865 0.2141 +25002TIP3 H130398 0.864 3.967 3.151 -0.2491 -2.2360 0.1016 +25002TIP3 H230399 0.753 3.880 3.206 -1.2086 0.2057 2.1953 +25003TIP3 OH230400 5.170 0.800 2.386 0.2301 0.3124 0.2382 +25003TIP3 H130401 5.162 0.713 2.347 1.6707 -0.0226 0.6420 +25003TIP3 H230402 5.257 0.801 2.426 -0.4396 1.3229 1.7667 +25004TIP3 OH230403 6.265 3.692 4.138 -0.2548 -0.0991 0.6564 +25004TIP3 H130404 6.332 3.663 4.200 -0.7736 -0.5966 0.9935 +25004TIP3 H230405 6.299 3.774 4.103 0.7003 -0.5254 0.5469 +25005TIP3 OH230406 10.051 3.758 10.322 -0.1820 0.5785 0.1437 +25005TIP3 H130407 10.100 3.841 10.323 1.0436 -0.1196 -0.4137 +25005TIP3 H230408 10.052 3.730 10.230 0.1105 -0.4622 0.4557 +25006TIP3 OH230409 5.843 1.581 8.877 0.0899 -0.1976 0.2115 +25006TIP3 H130410 5.858 1.675 8.882 1.0740 -0.3665 0.7506 +25006TIP3 H230411 5.751 1.572 8.856 -0.6638 0.8749 2.7010 +25007TIP3 OH230412 10.225 3.501 21.990 -0.1879 -0.8528 0.2586 +25007TIP3 H130413 10.252 3.528 21.902 0.3029 0.3314 0.7626 +25007TIP3 H230414 10.130 3.489 21.983 -0.2464 -0.1264 -0.2613 +25008TIP3 OH230415 8.627 11.194 0.380 0.2028 0.0639 0.4801 +25008TIP3 H130416 8.566 11.122 0.366 0.9029 -0.2571 -1.1726 +25008TIP3 H230417 8.582 11.270 0.343 -0.3969 0.4468 1.9237 +25009TIP3 OH230418 6.787 10.344 16.514 0.4429 0.0680 0.3096 +25009TIP3 H130419 6.865 10.375 16.467 0.6808 1.6274 1.6555 +25009TIP3 H230420 6.804 10.366 16.605 -1.2220 -0.3289 0.7402 +25010TIP3 OH230421 8.119 5.380 2.642 0.2598 -0.3154 0.4204 +25010TIP3 H130422 8.131 5.393 2.548 -0.5891 -0.6363 0.2593 +25010TIP3 H230423 8.086 5.290 2.650 0.5250 -0.3608 1.0386 +25011TIP3 OH230424 9.366 5.490 0.647 -0.4662 0.3839 0.5387 +25011TIP3 H130425 9.293 5.497 0.585 -0.1172 -0.1425 0.0563 +25011TIP3 H230426 9.327 5.450 0.724 -0.0854 -3.0651 -0.8783 +25012TIP3 OH230427 4.499 8.428 20.790 0.9732 -0.0917 0.0344 +25012TIP3 H130428 4.465 8.517 20.781 2.4992 0.3145 -2.8400 +25012TIP3 H230429 4.457 8.379 20.719 0.8079 -1.4840 1.0423 +25013TIP3 OH230430 4.242 9.978 21.504 -0.6037 -0.4157 -0.8794 +25013TIP3 H130431 4.310 9.972 21.571 -1.4329 1.8731 0.2736 +25013TIP3 H230432 4.287 9.959 21.421 0.6777 -2.1561 0.1548 +25014TIP3 OH230433 10.609 4.284 14.588 -0.0259 -0.1922 0.5517 +25014TIP3 H130434 10.646 4.344 14.653 0.3089 -0.0722 0.2533 +25014TIP3 H230435 10.668 4.208 14.590 -0.1806 -0.3109 0.5948 +25015TIP3 OH230436 1.617 10.653 20.788 -0.8006 0.3281 -0.0814 +25015TIP3 H130437 1.651 10.741 20.770 0.6913 0.2939 2.2062 +25015TIP3 H230438 1.559 10.665 20.863 -0.1832 -0.6947 0.5752 +25016TIP3 OH230439 5.199 1.792 1.213 -0.3311 -0.2736 -0.0548 +25016TIP3 H130440 5.124 1.779 1.154 0.5224 -1.1272 -1.0012 +25016TIP3 H230441 5.272 1.815 1.154 0.8477 -2.3659 0.5018 +25017TIP3 OH230442 2.340 1.777 15.560 0.0494 -0.2894 -0.7161 +25017TIP3 H130443 2.344 1.713 15.630 -0.4463 1.9142 1.4773 +25017TIP3 H230444 2.249 1.807 15.560 0.1977 0.2272 -1.8740 +25018TIP3 OH230445 1.496 10.249 9.301 0.1622 0.4426 0.6614 +25018TIP3 H130446 1.527 10.330 9.261 0.1995 0.0202 -0.1901 +25018TIP3 H230447 1.573 10.214 9.346 0.3229 0.5472 0.4724 +25019TIP3 OH230448 6.391 4.219 0.379 -0.4908 0.6259 0.2287 +25019TIP3 H130449 6.323 4.282 0.354 1.8372 2.7272 -1.3888 +25019TIP3 H230450 6.358 4.134 0.350 -2.3337 1.6027 -0.6697 +25020TIP3 OH230451 4.526 9.278 1.987 -0.1843 0.6589 -1.1795 +25020TIP3 H130452 4.542 9.347 2.052 -1.0573 1.3382 -1.6637 +25020TIP3 H230453 4.452 9.229 2.021 0.0777 0.3086 -1.1114 +25021TIP3 OH230454 6.687 1.290 2.066 0.7771 0.1158 0.1449 +25021TIP3 H130455 6.652 1.268 2.153 -0.1875 0.8701 -0.0341 +25021TIP3 H230456 6.731 1.210 2.037 -0.4459 -0.7566 0.5741 +25022TIP3 OH230457 10.075 11.280 23.225 -0.2670 0.0550 -0.0122 +25022TIP3 H130458 10.143 11.272 23.291 0.2940 0.1694 -0.5709 +25022TIP3 H230459 10.069 11.374 23.206 -1.2427 0.1588 0.7077 +25023TIP3 OH230460 6.002 10.206 0.600 0.1899 0.1034 0.1792 +25023TIP3 H130461 6.048 10.136 0.647 0.2511 -0.6669 -0.9829 +25023TIP3 H230462 5.961 10.162 0.526 -2.2088 0.8161 0.9949 +25024TIP3 OH230463 10.984 9.853 11.491 0.1199 -0.2145 -0.0676 +25024TIP3 H130464 11.078 9.869 11.484 -0.2261 1.4761 -1.6336 +25024TIP3 H230465 10.975 9.788 11.561 2.5947 -1.9982 -1.2690 +25025TIP3 OH230466 10.754 7.790 22.102 -0.5564 -0.2711 -0.4091 +25025TIP3 H130467 10.824 7.746 22.055 0.2600 1.6253 -1.0426 +25025TIP3 H230468 10.780 7.785 22.194 0.0136 -0.2746 -0.5686 +25026TIP3 OH230469 4.415 6.578 8.581 0.1898 0.1928 0.3719 +25026TIP3 H130470 4.362 6.586 8.660 0.8638 -1.3560 1.0229 +25026TIP3 H230471 4.431 6.668 8.553 0.4171 0.7974 2.3305 +25027TIP3 OH230472 1.835 6.092 22.208 0.5011 0.4069 0.1935 +25027TIP3 H130473 1.751 6.048 22.200 0.0191 1.4306 -0.5319 +25027TIP3 H230474 1.849 6.133 22.123 1.4870 0.7025 0.4855 +25028TIP3 OH230475 10.260 11.147 15.464 0.3750 0.0255 -0.0299 +25028TIP3 H130476 10.279 11.059 15.433 0.2326 -0.7051 1.8529 +25028TIP3 H230477 10.214 11.134 15.547 -0.4177 1.8692 -0.1296 +25029TIP3 OH230478 7.903 5.761 0.205 -0.5905 0.0605 0.0621 +25029TIP3 H130479 7.991 5.789 0.179 -0.3786 -2.4182 -2.2732 +25029TIP3 H230480 7.917 5.711 0.286 -0.1384 1.0301 0.6139 +25030TIP3 OH230481 3.392 9.770 22.244 -0.0043 0.1493 -0.2744 +25030TIP3 H130482 3.480 9.807 22.238 0.3661 -0.4367 1.0223 +25030TIP3 H230483 3.401 9.698 22.306 -1.1765 -0.6589 -1.0043 +25031TIP3 OH230484 2.292 2.923 18.840 0.1951 -0.2437 0.5796 +25031TIP3 H130485 2.200 2.947 18.829 0.6556 1.4300 0.1442 +25031TIP3 H230486 2.324 2.909 18.751 0.8049 0.9951 0.5883 +25032TIP3 OH230487 6.639 4.039 9.213 0.1797 0.3006 0.3373 +25032TIP3 H130488 6.665 4.116 9.263 0.2241 0.6878 -0.2751 +25032TIP3 H230489 6.627 3.971 9.279 1.8340 0.3528 0.7309 +25033TIP3 OH230490 6.210 10.014 23.251 -0.1886 0.1031 1.3056 +25033TIP3 H130491 6.147 9.942 23.241 -0.5481 0.6583 -0.9795 +25033TIP3 H230492 6.295 9.971 23.251 -0.3597 -0.3243 -0.8558 +25034TIP3 OH230493 0.382 2.912 14.587 0.0145 -0.5217 -0.5110 +25034TIP3 H130494 0.315 2.847 14.607 -0.2331 -0.1469 -0.1108 +25034TIP3 H230495 0.415 2.887 14.501 -1.2252 -0.2042 -1.0910 +25035TIP3 OH230496 7.460 10.248 1.483 0.0181 0.3379 0.3684 +25035TIP3 H130497 7.402 10.189 1.531 -0.8550 1.1081 0.3019 +25035TIP3 H230498 7.546 10.206 1.486 -0.1937 -0.0320 1.8766 +25036TIP3 OH230499 0.346 7.181 10.363 -0.5390 -0.4988 0.4311 +25036TIP3 H130500 0.368 7.256 10.419 -0.7895 -0.5500 0.5987 +25036TIP3 H230501 0.386 7.201 10.279 0.2242 -0.6267 0.7572 +25037TIP3 OH230502 0.288 5.957 21.367 -0.3068 -0.3293 -0.7409 +25037TIP3 H130503 0.216 5.902 21.336 0.2322 -1.9535 0.7254 +25037TIP3 H230504 0.354 5.895 21.397 -0.1131 1.0964 2.0923 +25038TIP3 OH230505 1.013 1.947 2.310 -0.0872 -0.0791 -0.4618 +25038TIP3 H130506 0.984 1.903 2.230 0.0280 -0.0795 -0.5040 +25038TIP3 H230507 0.952 1.918 2.378 0.6860 -1.2219 -0.2335 +25039TIP3 OH230508 1.329 11.385 20.270 0.0307 0.5376 0.1363 +25039TIP3 H130509 1.284 11.319 20.323 0.8770 -0.5249 -0.4188 +25039TIP3 H230510 1.266 11.456 20.260 -0.3999 0.4446 1.9503 +25040TIP3 OH230511 7.345 9.097 23.302 0.2149 0.0217 0.2475 +25040TIP3 H130512 7.280 9.035 23.334 -1.8845 1.3438 -1.2008 +25040TIP3 H230513 7.397 9.046 23.240 -1.5630 -0.3377 -1.0259 +25041TIP3 OH230514 3.909 9.808 21.126 0.4083 0.2418 0.3157 +25041TIP3 H130515 3.973 9.812 21.055 0.5114 -0.5794 0.3508 +25041TIP3 H230516 3.929 9.883 21.181 2.5074 -0.9357 1.2848 +25042TIP3 OH230517 9.061 7.097 21.853 0.0205 -0.2812 -0.1765 +25042TIP3 H130518 9.117 7.169 21.880 -2.6867 2.4694 -1.2108 +25042TIP3 H230519 9.011 7.074 21.931 -0.8591 0.7675 -0.4096 +25043TIP3 OH230520 8.129 11.198 1.597 0.4781 -0.3569 0.1899 +25043TIP3 H130521 8.162 11.119 1.640 0.8928 -0.5726 -0.5104 +25043TIP3 H230522 8.065 11.166 1.533 1.2847 -0.2133 -0.7138 +25044TIP3 OH230523 1.022 0.237 1.421 0.5250 0.1188 0.5624 +25044TIP3 H130524 1.078 0.246 1.343 0.8878 -0.4760 0.7518 +25044TIP3 H230525 1.049 0.308 1.478 -0.5132 1.2634 -0.3116 +25045TIP3 OH230526 4.013 9.321 0.428 -0.8718 0.0213 0.2483 +25045TIP3 H130527 3.957 9.396 0.447 0.2278 0.8710 0.2326 +25045TIP3 H230528 4.047 9.338 0.340 0.6941 0.3811 0.8840 +25046TIP3 OH230529 8.002 2.897 20.142 0.4048 -0.5516 -0.0281 +25046TIP3 H130530 8.076 2.867 20.090 0.3680 1.1140 -1.1156 +25046TIP3 H230531 7.937 2.926 20.078 -0.6321 -0.7126 0.9219 +25047TIP3 OH230532 2.925 8.631 4.287 0.9223 0.0813 0.0186 +25047TIP3 H130533 2.999 8.580 4.319 0.6498 -0.0543 0.4451 +25047TIP3 H230534 2.922 8.708 4.344 0.8974 0.2159 -0.1649 +25048TIP3 OH230535 2.073 5.004 23.183 -0.1502 0.2796 -0.1139 +25048TIP3 H130536 2.133 4.933 23.161 -0.9631 -1.4340 2.6400 +25048TIP3 H230537 2.123 5.060 23.242 0.5456 2.2561 -2.4088 +25049TIP3 OH230538 0.249 11.269 22.336 0.5761 0.2433 -0.5381 +25049TIP3 H130539 0.323 11.274 22.395 -0.5283 -1.8203 1.1685 +25049TIP3 H230540 0.278 11.211 22.265 0.5130 -0.9194 0.3516 +25050TIP3 OH230541 7.187 0.731 12.481 -0.2588 0.0104 1.1593 +25050TIP3 H130542 7.229 0.736 12.567 0.7203 -1.3669 0.7977 +25050TIP3 H230543 7.243 0.784 12.424 0.5677 -1.1822 0.8430 +25051TIP3 OH230544 3.953 0.582 9.519 0.6171 0.0075 0.4035 +25051TIP3 H130545 3.938 0.501 9.470 2.0270 0.9767 -1.7760 +25051TIP3 H230546 4.031 0.620 9.479 -0.0376 2.4985 1.3217 +25052TIP3 OH230547 6.285 2.231 0.703 0.2915 -0.9609 -0.2612 +25052TIP3 H130548 6.190 2.224 0.706 0.1823 0.0418 -0.9240 +25052TIP3 H230549 6.308 2.281 0.782 0.4077 -2.3075 0.5900 +25053TIP3 OH230550 4.368 11.649 22.818 0.2368 -0.0203 -0.5801 +25053TIP3 H130551 4.430 11.679 22.885 0.8636 -1.8762 -0.2457 +25053TIP3 H230552 4.352 11.557 22.841 0.8347 -0.8659 -3.2086 +25054TIP3 OH230553 3.363 0.129 2.921 0.6068 0.0369 -0.1865 +25054TIP3 H130554 3.330 0.137 3.010 0.2650 2.5397 -0.4551 +25054TIP3 H230555 3.341 0.040 2.895 -0.1778 -0.4292 1.8682 +25055TIP3 OH230556 4.721 4.010 20.360 -0.7517 -0.2383 -0.4482 +25055TIP3 H130557 4.696 3.972 20.444 -1.1399 0.3878 -0.2672 +25055TIP3 H230558 4.754 3.937 20.308 1.7706 -0.2726 1.0541 +25056TIP3 OH230559 3.825 1.664 20.549 -0.5158 0.1128 0.7088 +25056TIP3 H130560 3.744 1.686 20.596 -2.1250 -2.8812 -0.4236 +25056TIP3 H230561 3.825 1.721 20.473 -1.5913 0.1218 0.7053 +25057TIP3 OH230562 11.355 5.552 2.243 0.0889 0.8980 0.1464 +25057TIP3 H130563 11.407 5.511 2.312 -0.7402 -0.7608 -0.1574 +25057TIP3 H230564 11.264 5.544 2.274 -0.1624 1.7623 -0.3264 +25058TIP3 OH230565 2.783 6.047 20.391 0.5121 0.0859 -0.7921 +25058TIP3 H130566 2.812 6.115 20.330 1.2598 0.8678 0.3933 +25058TIP3 H230567 2.709 6.005 20.347 0.7960 0.8730 -2.0638 +25059TIP3 OH230568 5.366 9.900 3.048 -0.2211 0.2840 0.0752 +25059TIP3 H130569 5.306 9.826 3.057 -0.6932 0.6513 -0.0696 +25059TIP3 H230570 5.352 9.932 2.959 0.2752 0.2972 -0.0004 +25060TIP3 OH230571 7.491 9.069 1.281 -0.3459 0.2075 0.3262 +25060TIP3 H130572 7.536 9.020 1.211 0.5762 -0.5107 1.3960 +25060TIP3 H230573 7.509 9.161 1.260 1.0117 -0.0354 0.2897 +25061TIP3 OH230574 2.024 8.125 11.597 -0.1986 -0.3703 -0.0526 +25061TIP3 H130575 1.967 8.093 11.527 2.0977 -1.7969 -1.4047 +25061TIP3 H230576 2.083 8.186 11.554 0.2025 0.0192 1.0062 +25062TIP3 OH230577 1.100 3.497 12.106 -0.2031 -0.3323 -0.6028 +25062TIP3 H130578 1.090 3.401 12.108 1.3159 -0.5673 -1.7780 +25062TIP3 H230579 1.019 3.529 12.067 -1.2578 -1.0173 0.9432 +25063TIP3 OH230580 5.881 6.957 3.632 0.4468 0.2888 -0.0544 +25063TIP3 H130581 5.945 7.012 3.586 -0.2070 0.4741 -0.7645 +25063TIP3 H230582 5.909 6.959 3.723 -0.2352 2.8395 0.1819 +25064TIP3 OH230583 3.150 10.403 0.265 -0.0659 0.1414 -0.0859 +25064TIP3 H130584 3.224 10.403 0.205 -1.5673 -1.7095 -2.0712 +25064TIP3 H230585 3.165 10.327 0.322 0.2573 0.6294 0.4993 +25065TIP3 OH230586 10.754 9.311 21.770 0.0367 -0.1342 0.3707 +25065TIP3 H130587 10.800 9.297 21.687 -0.2211 -1.4898 0.4234 +25065TIP3 H230588 10.747 9.223 21.808 1.3353 0.5953 2.4799 +25066TIP3 OH230589 0.344 10.759 21.279 -0.2045 -0.1027 0.0603 +25066TIP3 H130590 0.393 10.696 21.225 -1.8206 -0.3204 -1.2250 +25066TIP3 H230591 0.367 10.736 21.369 1.6770 -0.4839 -0.4676 +25067TIP3 OH230592 8.777 6.212 12.798 -0.2876 -0.2184 -0.0373 +25067TIP3 H130593 8.836 6.140 12.818 -0.1890 -0.1951 -0.2489 +25067TIP3 H230594 8.750 6.245 12.884 0.9199 0.5260 0.0784 +25068TIP3 OH230595 11.309 1.642 20.947 -0.2671 -0.0482 0.0066 +25068TIP3 H130596 11.285 1.579 20.879 0.4806 -0.3023 -0.0354 +25068TIP3 H230597 11.226 1.680 20.975 -0.5371 0.5444 -1.4982 +25069TIP3 OH230598 8.842 9.755 21.374 -0.6205 -0.1700 0.0379 +25069TIP3 H130599 8.763 9.700 21.371 -0.3664 -0.5508 0.1378 +25069TIP3 H230600 8.845 9.798 21.288 -0.7365 -0.4410 -0.1031 +25070TIP3 OH230601 5.837 8.315 3.433 0.1655 -0.0238 -0.1344 +25070TIP3 H130602 5.757 8.286 3.389 -1.0570 1.4815 0.9821 +25070TIP3 H230603 5.810 8.325 3.525 2.3222 -1.9957 0.8275 +25071TIP3 OH230604 7.396 8.566 2.977 0.7384 -0.1097 -0.1716 +25071TIP3 H130605 7.392 8.519 2.893 -0.1126 0.4357 -0.4537 +25071TIP3 H230606 7.397 8.658 2.952 -0.2924 0.0760 0.4190 +25072TIP3 OH230607 2.680 2.343 1.256 0.3929 -0.1228 -0.0473 +25072TIP3 H130608 2.669 2.433 1.226 0.3203 0.3623 1.3599 +25072TIP3 H230609 2.709 2.295 1.178 0.0702 1.0300 -0.9054 +25073TIP3 OH230610 11.581 0.199 0.339 0.2109 -0.4070 -0.2946 +25073TIP3 H130611 11.618 0.149 0.267 -0.2317 -2.4372 0.8180 +25073TIP3 H230612 11.605 0.150 0.418 0.4279 1.5805 0.9549 +25074TIP3 OH230613 5.946 1.652 21.094 -0.3233 0.0866 0.3202 +25074TIP3 H130614 6.039 1.665 21.078 -0.4189 0.4811 0.0437 +25074TIP3 H230615 5.917 1.591 21.026 -0.3497 0.3030 0.1331 +25075TIP3 OH230616 3.516 3.413 3.650 0.5767 0.2571 0.4207 +25075TIP3 H130617 3.423 3.430 3.637 -0.3726 -3.8612 0.5657 +25075TIP3 H230618 3.524 3.383 3.740 2.1451 0.8931 0.5368 +25076TIP3 OH230619 11.468 7.280 23.069 -0.2188 -0.1477 0.2774 +25076TIP3 H130620 11.553 7.315 23.095 -0.1731 0.1537 -0.2572 +25076TIP3 H230621 11.411 7.356 23.064 -0.1970 -0.1827 -0.5931 +25077TIP3 OH230622 1.867 3.402 14.076 -0.1235 0.2176 0.5193 +25077TIP3 H130623 1.943 3.343 14.072 -0.1973 0.0920 0.9262 +25077TIP3 H230624 1.827 3.383 14.161 -1.5064 -0.8072 -0.3119 +25078TIP3 OH230625 3.532 10.693 22.163 0.5812 0.1551 0.6345 +25078TIP3 H130626 3.551 10.769 22.109 -1.1160 0.5593 0.5466 +25078TIP3 H230627 3.598 10.695 22.233 1.4304 0.8730 -0.1697 +25079TIP3 OH230628 11.576 11.181 19.070 0.1064 -0.5284 -0.6484 +25079TIP3 H130629 11.585 11.209 19.161 1.2197 -0.9958 -0.5930 +25079TIP3 H230630 11.489 11.141 19.065 -0.2870 0.2240 -0.0032 +25080TIP3 OH230631 10.689 7.129 19.321 -0.4328 -0.0332 0.6614 +25080TIP3 H130632 10.744 7.205 19.339 1.5897 -1.8222 2.7131 +25080TIP3 H230633 10.695 7.116 19.227 1.3548 0.7924 0.6301 +25081TIP3 OH230634 2.503 9.520 2.222 -0.4582 0.3374 0.2422 +25081TIP3 H130635 2.574 9.507 2.284 0.9897 -0.5682 -1.5184 +25081TIP3 H230636 2.424 9.493 2.270 0.5746 -0.1709 1.7183 +25082TIP3 OH230637 6.321 3.744 3.801 0.1062 -0.1051 -0.2039 +25082TIP3 H130638 6.227 3.728 3.791 0.0228 0.2271 0.0377 +25082TIP3 H230639 6.327 3.811 3.869 0.5547 -0.6668 0.3239 +25083TIP3 OH230640 2.965 2.231 19.503 0.2287 0.5296 0.0857 +25083TIP3 H130641 2.927 2.147 19.477 -0.3671 1.2201 -1.3641 +25083TIP3 H230642 3.036 2.247 19.441 1.0468 0.6139 1.0106 +25084TIP3 OH230643 0.042 5.892 3.705 0.3601 0.3169 0.4374 +25084TIP3 H130644 0.065 5.903 3.612 -0.8706 -0.4566 0.0151 +25084TIP3 H230645 0.106 5.945 3.752 1.3589 0.2834 -0.8231 +25085TIP3 OH230646 5.857 7.322 23.068 0.1949 -0.0656 -0.0738 +25085TIP3 H130647 5.899 7.236 23.059 0.4448 0.0378 0.1062 +25085TIP3 H230648 5.774 7.313 23.021 0.1744 -0.4395 0.0298 +25086TIP3 OH230649 9.695 1.594 2.797 0.4035 0.2542 0.1920 +25086TIP3 H130650 9.636 1.647 2.744 -0.1603 0.3713 0.9287 +25086TIP3 H230651 9.649 1.581 2.880 1.1279 -0.2124 0.5361 +25087TIP3 OH230652 7.350 5.918 3.349 0.3035 0.3585 -0.0836 +25087TIP3 H130653 7.376 5.838 3.303 -0.0332 0.7492 -0.9753 +25087TIP3 H230654 7.274 5.950 3.301 -0.6581 0.2752 1.3339 +25088TIP3 OH230655 11.084 11.303 3.410 0.0055 0.0372 0.0162 +25088TIP3 H130656 11.125 11.371 3.356 0.5398 0.9734 1.5344 +25088TIP3 H230657 11.152 11.236 3.419 -0.0267 -0.0432 -0.3154 +25089TIP3 OH230658 5.005 4.168 4.187 0.2949 -0.0090 -0.3426 +25089TIP3 H130659 5.048 4.153 4.102 -0.0591 -3.6430 -0.0586 +25089TIP3 H230660 4.983 4.080 4.218 -3.4994 1.3871 1.5556 +25090TIP3 OH230661 10.630 2.020 1.518 0.2783 0.3256 -0.1792 +25090TIP3 H130662 10.633 2.012 1.423 2.2812 1.0324 -0.2332 +25090TIP3 H230663 10.570 2.092 1.535 -0.7934 -0.3818 -0.8211 +25091TIP3 OH230664 3.396 8.990 21.339 0.1094 0.4674 0.2222 +25091TIP3 H130665 3.483 8.954 21.325 -0.7505 -1.9099 0.5446 +25091TIP3 H230666 3.411 9.078 21.373 2.3579 0.2491 -0.0870 +25092TIP3 OH230667 2.204 2.560 20.831 -0.1994 0.6513 -0.2030 +25092TIP3 H130668 2.196 2.474 20.871 1.6540 0.0594 -0.9547 +25092TIP3 H230669 2.146 2.557 20.755 0.1965 -0.1241 -0.4862 +25093TIP3 OH230670 8.025 7.292 23.396 0.0933 -0.2727 0.1655 +25093TIP3 H130671 8.006 7.380 23.427 0.8856 0.3757 -1.0972 +25093TIP3 H230672 8.105 7.301 23.345 0.0671 -1.6840 -0.1730 +25094TIP3 OH230673 8.582 8.333 1.720 0.1813 -0.3121 0.0379 +25094TIP3 H130674 8.535 8.272 1.664 -0.3941 -0.0093 0.1870 +25094TIP3 H230675 8.674 8.312 1.705 0.1668 1.0613 -2.5525 +25095TIP3 OH230676 0.014 9.964 2.329 -0.0796 0.0065 -0.0016 +25095TIP3 H130677 0.024 9.923 2.243 -2.8480 -1.2538 0.1836 +25095TIP3 H230678 0.035 10.056 2.314 1.7304 -0.5880 -1.4854 +25096TIP3 OH230679 11.380 2.621 0.159 -0.2464 0.2108 -0.2319 +25096TIP3 H130680 11.416 2.578 0.236 -0.1071 0.9392 0.1157 +25096TIP3 H230681 11.434 2.590 0.087 0.9140 1.0512 0.2403 +25097TIP3 OH230682 6.773 9.060 22.868 -0.2064 0.3344 -0.3606 +25097TIP3 H130683 6.867 9.056 22.882 -0.4830 1.0865 2.1782 +25097TIP3 H230684 6.744 8.969 22.876 0.2806 0.0972 -1.1773 +25098TIP3 OH230685 6.796 2.805 14.200 0.0307 -0.5466 0.1432 +25098TIP3 H130686 6.765 2.726 14.156 -1.2994 -0.5728 1.0731 +25098TIP3 H230687 6.750 2.876 14.156 -0.6130 -0.5025 0.8601 +25099TIP3 OH230688 0.285 4.708 19.339 -0.5025 -0.1290 -1.1515 +25099TIP3 H130689 0.224 4.771 19.378 0.5552 0.9017 -1.0998 +25099TIP3 H230690 0.317 4.657 19.413 -0.9412 -0.3748 -1.1232 +25100TIP3 OH230691 10.370 8.531 0.268 -0.0099 0.2519 0.0525 +25100TIP3 H130692 10.367 8.467 0.340 1.2873 -0.2350 -0.2912 +25100TIP3 H230693 10.398 8.479 0.192 3.0420 1.5414 0.1875 +25101TIP3 OH230694 9.578 2.777 22.346 -0.1592 0.4967 0.0761 +25101TIP3 H130695 9.535 2.718 22.408 0.7527 0.1985 0.4372 +25101TIP3 H230696 9.596 2.856 22.397 -0.0454 0.5218 -0.0037 +25102TIP3 OH230697 3.859 5.570 22.574 0.5013 -0.0629 0.7584 +25102TIP3 H130698 3.903 5.654 22.589 -1.9034 1.3872 0.1448 +25102TIP3 H230699 3.855 5.562 22.479 -0.1288 -0.3953 0.8115 +25103TIP3 OH230700 6.558 0.722 11.196 0.1310 0.3270 -0.2652 +25103TIP3 H130701 6.467 0.746 11.180 -0.2365 -0.2371 0.8914 +25103TIP3 H230702 6.596 0.713 11.109 -0.2022 3.1548 -0.7839 +25104TIP3 OH230703 10.512 7.169 21.860 0.3111 -0.1128 -0.1714 +25104TIP3 H130704 10.562 7.149 21.781 -0.8800 -0.4658 -0.8731 +25104TIP3 H230705 10.427 7.128 21.845 -0.5927 1.4226 0.4652 +25105TIP3 OH230706 6.998 6.684 7.916 0.0095 0.6029 0.1124 +25105TIP3 H130707 6.993 6.777 7.896 0.5581 0.9995 1.6867 +25105TIP3 H230708 6.910 6.651 7.897 0.0545 1.2220 -1.3387 +25106TIP3 OH230709 4.661 2.030 21.898 -0.0246 0.0987 0.1420 +25106TIP3 H130710 4.608 1.975 21.956 0.5767 1.3804 1.9985 +25106TIP3 H230711 4.744 2.040 21.944 0.5997 0.9227 -1.1016 +25107TIP3 OH230712 6.460 6.451 4.169 -0.1421 0.1724 -0.3546 +25107TIP3 H130713 6.553 6.467 4.185 -0.2617 1.6860 -1.0439 +25107TIP3 H230714 6.459 6.377 4.108 0.6401 0.4685 -0.7442 +25108TIP3 OH230715 6.302 8.324 1.638 -0.8126 -0.3196 0.1463 +25108TIP3 H130716 6.366 8.361 1.578 0.3683 -3.5231 -0.7397 +25108TIP3 H230717 6.228 8.298 1.583 -1.4371 0.2659 0.6813 +25109TIP3 OH230718 3.806 6.223 13.988 0.1164 0.4812 -0.5002 +25109TIP3 H130719 3.824 6.148 14.044 1.9933 1.3178 0.1396 +25109TIP3 H230720 3.865 6.212 13.914 -0.9533 0.3813 -1.3574 +25110TIP3 OH230721 7.332 2.452 21.831 -0.0246 -0.2219 0.0896 +25110TIP3 H130722 7.331 2.362 21.863 1.4443 -0.9186 -1.6758 +25110TIP3 H230723 7.395 2.497 21.887 1.0577 -0.9323 -0.5251 +25111TIP3 OH230724 8.321 2.751 1.307 -0.0086 0.1065 -0.2829 +25111TIP3 H130725 8.233 2.765 1.343 0.6052 0.8741 0.9783 +25111TIP3 H230726 8.380 2.783 1.375 1.3794 -3.4896 0.4150 +25112TIP3 OH230727 11.587 5.206 0.731 -0.1256 -0.1885 -0.1416 +25112TIP3 H130728 11.626 5.173 0.812 -0.5852 -0.5786 -0.0714 +25112TIP3 H230729 11.574 5.299 0.747 1.7262 0.1711 -0.5561 +25113TIP3 OH230730 11.282 11.308 22.461 -0.5136 1.0145 -0.1895 +25113TIP3 H130731 11.316 11.282 22.547 -2.0567 0.5402 0.3089 +25113TIP3 H230732 11.209 11.367 22.480 0.5081 2.6878 -1.2506 +25114TIP3 OH230733 10.631 4.092 1.395 -0.0710 0.2615 0.0555 +25114TIP3 H130734 10.583 4.152 1.339 0.0705 2.1218 1.8215 +25114TIP3 H230735 10.564 4.044 1.443 -0.1815 -0.9289 -1.2269 +25115TIP3 OH230736 5.275 2.018 2.244 0.0098 0.1472 0.7496 +25115TIP3 H130737 5.231 1.972 2.316 -2.8672 0.0461 -0.9064 +25115TIP3 H230738 5.291 2.106 2.277 0.2817 -0.3661 2.0328 +25116TIP3 OH230739 11.249 10.591 0.564 0.1725 0.1669 -0.0172 +25116TIP3 H130740 11.173 10.629 0.608 -0.5472 -1.0035 -0.1998 +25116TIP3 H230741 11.302 10.666 0.538 0.0959 0.9544 1.9027 +25117TIP3 OH230742 1.862 8.027 0.378 0.0844 0.1770 -0.3905 +25117TIP3 H130743 1.945 7.979 0.374 1.7149 2.7613 0.1910 +25117TIP3 H230744 1.848 8.059 0.289 0.1155 0.3354 -0.3399 +25118TIP3 OH230745 0.053 1.933 0.255 0.3405 0.1282 -0.1632 +25118TIP3 H130746 0.040 1.952 0.348 -1.4705 -0.6503 -0.1942 +25118TIP3 H230747 -0.020 1.978 0.211 -1.6030 -3.1521 -0.6535 +25119TIP3 OH230748 2.288 5.176 2.182 0.1761 0.4500 0.1875 +25119TIP3 H130749 2.339 5.119 2.125 -0.2567 1.0003 -0.7785 +25119TIP3 H230750 2.272 5.123 2.261 2.9313 0.5383 0.9241 +25120TIP3 OH230751 1.656 4.010 2.651 0.1857 -0.0556 -0.3480 +25120TIP3 H130752 1.705 4.085 2.620 -0.2075 2.3444 4.0522 +25120TIP3 H230753 1.719 3.960 2.704 -0.4449 -0.8255 -0.3018 +25121TIP3 OH230754 1.992 0.603 22.481 0.1691 -0.1981 0.0957 +25121TIP3 H130755 1.979 0.550 22.560 0.0747 -1.0449 -0.4866 +25121TIP3 H230756 1.916 0.662 22.480 -0.0758 -0.4992 0.3895 +25122TIP3 OH230757 9.536 0.515 20.954 0.1252 0.1839 0.2700 +25122TIP3 H130758 9.584 0.447 21.001 1.7468 0.8283 -0.3774 +25122TIP3 H230759 9.447 0.481 20.946 1.1913 -2.5272 -1.2923 +25123TIP3 OH230760 7.362 5.746 0.950 -0.6940 0.3608 0.1598 +25123TIP3 H130761 7.293 5.776 1.009 -0.0634 -1.5085 1.9339 +25123TIP3 H230762 7.443 5.772 0.993 -0.2002 -1.7348 0.6057 +25124TIP3 OH230763 2.442 9.631 1.983 -0.1357 0.0429 -0.5316 +25124TIP3 H130764 2.513 9.693 1.964 -1.0356 1.0667 -0.6752 +25124TIP3 H230765 2.463 9.597 2.070 -0.3723 1.6851 0.2134 +25125TIP3 OH230766 3.976 2.882 21.136 0.3484 -0.4156 -0.0409 +25125TIP3 H130767 4.066 2.883 21.103 1.2205 -1.9265 2.0232 +25125TIP3 H230768 3.964 2.968 21.176 0.6984 -0.0351 -0.7352 +25126TIP3 OH230769 5.555 5.765 4.187 -0.2843 0.3274 -0.3449 +25126TIP3 H130770 5.566 5.670 4.192 -0.2290 0.3495 -0.0702 +25126TIP3 H230771 5.566 5.796 4.277 1.8706 0.8301 -0.7223 +25127TIP3 OH230772 2.881 0.332 2.674 0.1694 -0.1523 0.0070 +25127TIP3 H130773 2.921 0.273 2.738 0.6496 0.9722 0.7777 +25127TIP3 H230774 2.838 0.400 2.727 -1.0849 -0.2462 -0.8414 +25128TIP3 OH230775 3.210 7.086 21.766 0.1418 0.1410 0.0874 +25128TIP3 H130776 3.164 7.067 21.685 -0.0314 -0.2823 0.2823 +25128TIP3 H230777 3.270 7.012 21.777 0.5865 0.4913 0.0399 +25129TIP3 OH230778 1.473 6.248 23.486 -0.8161 -0.0690 0.6827 +25129TIP3 H130779 1.495 6.337 23.511 -0.7615 -0.1914 1.0863 +25129TIP3 H230780 1.521 6.232 23.405 -1.2009 0.4272 0.3514 +25130TIP3 OH230781 10.230 2.367 23.026 0.4800 -0.3467 -0.4110 +25130TIP3 H130782 10.268 2.409 22.949 -0.4056 3.0349 0.8184 +25130TIP3 H230783 10.225 2.437 23.091 -4.7946 -1.2581 0.5932 +25131TIP3 OH230784 11.046 2.826 23.467 -0.2186 -0.0417 0.1747 +25131TIP3 H130785 11.066 2.850 23.557 -1.8884 -2.1902 1.2029 +25131TIP3 H230786 11.095 2.890 23.414 1.1133 1.0466 2.5467 +25132TIP3 OH230787 1.842 4.430 19.753 0.1869 -0.3029 0.0259 +25132TIP3 H130788 1.857 4.337 19.739 -1.5664 -0.5927 -0.2477 +25132TIP3 H230789 1.746 4.439 19.748 0.3934 1.7711 -1.7227 +25133TIP3 OH230790 6.151 8.186 1.425 -0.2113 -0.3040 -0.0866 +25133TIP3 H130791 6.080 8.248 1.409 -0.3645 -0.4165 0.1444 +25133TIP3 H230792 6.185 8.165 1.338 -1.6204 -1.5931 -0.3683 +25134TIP3 OH230793 11.016 0.726 23.394 -0.1366 0.1231 0.0756 +25134TIP3 H130794 11.046 0.767 23.312 -1.4295 1.8375 0.3940 +25134TIP3 H230795 11.086 0.743 23.456 0.4986 -0.4832 -0.4567 +25135TIP3 OH230796 6.182 4.351 0.623 0.5347 0.3313 -0.3373 +25135TIP3 H130797 6.213 4.262 0.639 0.0163 0.3868 1.1805 +25135TIP3 H230798 6.193 4.364 0.529 -0.4756 -1.7669 -0.8122 +25136TIP3 OH230799 8.446 0.506 0.508 -0.1008 0.1623 -0.3878 +25136TIP3 H130800 8.474 0.548 0.589 -0.3972 -0.9981 0.3338 +25136TIP3 H230801 8.527 0.485 0.462 0.2615 -2.1828 1.1736 +25137TIP3 OH230802 1.819 0.101 20.883 -0.5909 -0.9863 -0.0160 +25137TIP3 H130803 1.856 0.016 20.910 1.8858 1.0549 4.0902 +25137TIP3 H230804 1.759 0.124 20.954 1.0649 1.8995 0.5783 +25138TIP3 OH230805 3.316 10.495 3.184 -0.1587 0.0528 0.1813 +25138TIP3 H130806 3.288 10.569 3.131 0.8619 -0.4358 -1.1073 +25138TIP3 H230807 3.399 10.522 3.222 -1.4371 0.8617 2.6196 +25139TIP3 OH230808 10.741 4.450 23.218 -0.1303 0.2548 0.1806 +25139TIP3 H130809 10.706 4.476 23.132 -0.9640 -1.0280 0.1116 +25139TIP3 H230810 10.823 4.406 23.197 -1.7856 -2.8788 -0.3312 +25140TIP3 OH230811 4.743 10.905 2.503 -0.2198 -0.2385 -0.2621 +25140TIP3 H130812 4.726 10.999 2.501 1.5396 0.1162 0.4144 +25140TIP3 H230813 4.833 10.896 2.473 0.4650 -1.4827 1.9694 +25141TIP3 OH230814 3.728 0.148 23.295 -0.0654 -0.2625 -0.7019 +25141TIP3 H130815 3.667 0.117 23.361 0.2821 -0.1477 -0.3224 +25141TIP3 H230816 3.799 0.083 23.295 -0.2040 -0.4165 -1.1663 +25142TIP3 OH230817 8.096 2.463 11.187 -0.7170 -0.0623 -0.3735 +25142TIP3 H130818 8.114 2.376 11.222 0.0642 0.9256 1.8692 +25142TIP3 H230819 8.182 2.502 11.171 -0.9751 1.1473 0.9900 +25143TIP3 OH230820 3.471 11.555 20.980 0.4535 0.1587 0.5600 +25143TIP3 H130821 3.487 11.575 21.072 0.6126 0.1525 0.5332 +25143TIP3 H230822 3.491 11.461 20.973 0.4928 0.1715 0.5079 +25144TIP3 OH230823 0.270 10.565 22.480 0.0901 0.5446 -0.0358 +25144TIP3 H130824 0.200 10.592 22.539 -0.1707 1.7303 -0.8366 +25144TIP3 H230825 0.272 10.633 22.413 0.8942 -0.3502 -0.9617 +25145TIP3 OH230826 5.998 0.247 0.133 0.1084 0.2600 0.1693 +25145TIP3 H130827 5.927 0.228 0.194 -1.8729 0.4291 -1.9410 +25145TIP3 H230828 5.973 0.201 0.052 1.1664 2.2691 -1.3970 +25146TIP3 OH230829 0.224 5.227 0.891 -0.8777 0.7020 0.0720 +25146TIP3 H130830 0.234 5.173 0.813 1.1469 0.1499 0.6474 +25146TIP3 H230831 0.268 5.309 0.870 1.1209 -0.0370 1.1150 +25147TIP3 OH230832 7.315 3.495 19.494 -0.2325 0.3784 0.3375 +25147TIP3 H130833 7.336 3.477 19.403 -2.5664 0.3084 -0.2373 +25147TIP3 H230834 7.325 3.590 19.504 1.1795 0.2467 0.3661 +25148TIP3 OH230835 7.138 2.991 22.498 0.8506 0.3380 -0.5095 +25148TIP3 H130836 7.203 3.027 22.438 -0.2566 1.7300 -0.9308 +25148TIP3 H230837 7.165 3.023 22.584 2.1080 -1.1791 -0.2971 +25149TIP3 OH230838 6.866 6.050 2.535 0.5837 -0.3324 0.2075 +25149TIP3 H130839 6.830 5.962 2.545 0.0866 -0.1622 -0.0758 +25149TIP3 H230840 6.847 6.074 2.445 0.6963 0.0776 0.2906 +25150TIP3 OH230841 3.669 3.921 19.493 0.4574 0.0467 -0.5088 +25150TIP3 H130842 3.587 3.968 19.509 1.0689 0.5587 1.3179 +25150TIP3 H230843 3.715 3.923 19.577 2.4698 0.0045 -1.5558 +25151TIP3 OH230844 11.144 6.963 10.020 0.1942 0.0492 0.1440 +25151TIP3 H130845 11.070 7.010 9.981 1.0792 -0.6607 -2.6191 +25151TIP3 H230846 11.110 6.931 10.103 -2.4648 0.1660 -0.7848 +25152TIP3 OH230847 8.345 8.422 21.181 -0.6138 0.1756 -0.3607 +25152TIP3 H130848 8.413 8.395 21.120 0.2724 0.5220 0.4457 +25152TIP3 H230849 8.311 8.340 21.217 1.0386 0.0313 0.9842 +25153TIP3 OH230850 3.580 7.119 23.418 0.0948 -0.1396 -0.7863 +25153TIP3 H130851 3.491 7.141 23.389 -1.1516 -3.9733 -0.5169 +25153TIP3 H230852 3.581 7.139 23.511 0.0278 1.1541 -1.0422 +25154TIP3 OH230853 3.100 9.259 3.074 0.3418 0.2385 0.4726 +25154TIP3 H130854 3.172 9.307 3.113 0.2226 -0.1651 1.2131 +25154TIP3 H230855 3.051 9.324 3.025 1.1113 0.5485 0.0957 +25155TIP3 OH230856 10.407 9.921 12.347 -0.0993 -0.0844 0.2563 +25155TIP3 H130857 10.446 9.873 12.274 1.6452 0.9767 0.4139 +25155TIP3 H230858 10.433 9.872 12.425 3.1495 1.8326 0.5607 +25156TIP3 OH230859 0.532 10.206 3.699 0.5404 0.5209 -0.1110 +25156TIP3 H130860 0.443 10.193 3.666 0.1280 -2.6071 1.8654 +25156TIP3 H230861 0.523 10.202 3.794 2.8956 -0.9632 0.1169 +25157TIP3 OH230862 11.147 9.177 11.379 -0.2822 0.2620 -0.0128 +25157TIP3 H130863 11.057 9.145 11.389 -0.0763 -0.5825 -0.7695 +25157TIP3 H230864 11.138 9.272 11.373 -1.3515 0.0709 -2.2212 +25158TIP3 OH230865 8.787 11.482 0.696 0.0902 0.1217 -0.1570 +25158TIP3 H130866 8.792 11.554 0.633 -0.0395 -0.0108 -0.3182 +25158TIP3 H230867 8.878 11.472 0.727 -0.0614 1.0786 0.6893 +25159TIP3 OH230868 3.198 6.346 0.880 0.4623 0.5962 0.2810 +25159TIP3 H130869 3.244 6.285 0.938 0.7013 1.6610 1.2449 +25159TIP3 H230870 3.144 6.290 0.825 -1.5784 -0.4156 3.0372 +25160TIP3 OH230871 8.743 10.334 3.744 0.6940 -0.6198 0.6550 +25160TIP3 H130872 8.656 10.373 3.730 0.4082 -0.7802 1.8251 +25160TIP3 H230873 8.745 10.258 3.686 0.3603 -0.1593 0.0310 +25161TIP3 OH230874 5.615 6.296 23.501 0.5255 -0.0801 -0.1839 +25161TIP3 H130875 5.536 6.248 23.475 1.4116 -2.3514 1.1056 +25161TIP3 H230876 5.585 6.355 23.571 -0.2886 0.2158 -0.7624 +25162TIP3 OH230877 10.791 3.016 1.133 0.4026 -0.0638 -0.2906 +25162TIP3 H130878 10.784 3.087 1.197 0.8250 -0.4227 0.1639 +25162TIP3 H230879 10.862 2.960 1.166 -0.0608 -0.8128 -0.5199 +25163TIP3 OH230880 9.111 9.181 0.698 0.4254 0.3465 -0.3177 +25163TIP3 H130881 9.162 9.181 0.616 3.1892 -0.9925 1.2398 +25163TIP3 H230882 9.146 9.255 0.747 -0.7043 0.6980 -0.0272 +25164TIP3 OH230883 10.224 7.638 13.720 0.1717 -0.1028 -1.0240 +25164TIP3 H130884 10.229 7.599 13.633 0.8957 -0.4030 -0.8522 +25164TIP3 H230885 10.285 7.587 13.773 -1.2419 -0.7986 0.0043 +25165TIP3 OH230886 10.483 9.109 3.566 -0.0279 0.2729 0.0859 +25165TIP3 H130887 10.435 9.028 3.582 0.1148 0.3525 0.9573 +25165TIP3 H230888 10.566 9.097 3.610 0.4285 0.4805 -0.6904 +25166TIP3 OH230889 6.033 11.218 21.175 -0.3127 0.0002 0.2043 +25166TIP3 H130890 5.939 11.221 21.160 -0.4032 -0.5789 0.6384 +25166TIP3 H230891 6.043 11.181 21.262 0.3602 -1.8731 -0.6200 +25167TIP3 OH230892 11.077 11.116 3.114 0.2117 -0.6719 -0.2774 +25167TIP3 H130893 11.126 11.085 3.190 0.7425 -2.7111 -1.3948 +25167TIP3 H230894 11.145 11.146 3.053 -0.2379 1.7837 0.3093 +25168TIP3 OH230895 7.139 3.101 1.630 -0.0182 0.5482 -0.5392 +25168TIP3 H130896 7.178 3.041 1.695 0.0558 0.3040 -0.8079 +25168TIP3 H230897 7.063 3.053 1.596 -0.4960 0.9792 -0.0980 +25169TIP3 OH230898 3.231 10.439 21.515 -0.1309 -0.3047 -0.1187 +25169TIP3 H130899 3.178 10.464 21.590 -1.0454 0.0564 -0.8553 +25169TIP3 H230900 3.250 10.522 21.470 1.6465 -0.3476 0.4874 +25170TIP3 OH230901 8.854 5.021 0.857 0.6735 0.2953 -0.4439 +25170TIP3 H130902 8.861 5.012 0.762 0.5241 0.5626 -0.4826 +25170TIP3 H230903 8.769 5.064 0.870 1.4205 1.8179 -0.2860 +25171TIP3 OH230904 1.420 9.633 15.034 0.0523 -0.5093 0.0456 +25171TIP3 H130905 1.480 9.560 15.045 0.5768 -0.0228 0.5216 +25171TIP3 H230906 1.403 9.664 15.123 1.8831 1.5569 -0.2426 +25172TIP3 OH230907 6.357 9.257 9.860 -0.3821 -0.1336 0.3144 +25172TIP3 H130908 6.300 9.333 9.874 -2.3724 -1.1996 -1.3474 +25172TIP3 H230909 6.412 9.282 9.786 -1.1486 -0.3401 -0.3384 +25173TIP3 OH230910 7.349 1.869 20.958 0.6745 -0.0422 -0.1813 +25173TIP3 H130911 7.368 1.779 20.933 0.0783 0.1002 -1.2255 +25173TIP3 H230912 7.432 1.916 20.943 0.4891 -0.0721 -1.4701 +25174TIP3 OH230913 3.090 6.325 0.452 -0.2040 -0.2733 -0.6227 +25174TIP3 H130914 3.137 6.257 0.501 -0.4308 -1.5813 -2.1580 +25174TIP3 H230915 3.018 6.350 0.509 0.2403 -0.8703 0.2242 +25175TIP3 OH230916 7.639 8.541 22.342 0.1189 -0.4110 -0.1047 +25175TIP3 H130917 7.612 8.595 22.268 1.7851 0.3222 -0.2442 +25175TIP3 H230918 7.558 8.510 22.381 -0.8095 -0.1816 -1.7741 +25176TIP3 OH230919 2.918 7.349 0.883 0.4801 0.1589 -0.0428 +25176TIP3 H130920 2.987 7.313 0.938 -0.5378 -1.1198 0.4558 +25176TIP3 H230921 2.871 7.272 0.850 -2.6280 0.9328 2.1626 +25177TIP3 OH230922 2.240 8.906 23.568 0.3718 -0.1912 -0.6125 +25177TIP3 H130923 2.289 8.925 23.488 -1.5638 -0.2862 -1.8909 +25177TIP3 H230924 2.153 8.944 23.553 -0.2974 -0.9084 1.1287 +25178TIP3 OH230925 2.690 11.582 0.845 -0.7138 0.7309 0.2266 +25178TIP3 H130926 2.781 11.593 0.816 -1.1108 2.0936 -0.6153 +25178TIP3 H230927 2.695 11.585 0.940 0.0551 1.6379 0.1759 +25179TIP3 OH230928 2.014 0.597 12.057 -0.5351 -0.0455 -0.4039 +25179TIP3 H130929 2.072 0.536 12.011 -0.3652 -0.1794 -0.0143 +25179TIP3 H230930 1.947 0.540 12.096 0.2978 -0.1215 0.9804 +25180TIP3 OH230931 8.573 2.656 0.408 -0.1184 -0.1539 0.3549 +25180TIP3 H130932 8.553 2.692 0.322 2.9410 -1.5872 -1.1370 +25180TIP3 H230933 8.504 2.592 0.425 -2.3052 2.0756 0.3543 +25181TIP3 OH230934 3.514 6.558 10.301 0.7323 -0.1021 -0.5461 +25181TIP3 H130935 3.501 6.557 10.206 -1.0343 -0.2575 -0.3468 +25181TIP3 H230936 3.500 6.468 10.329 -2.1707 0.4661 0.1795 +25182TIP3 OH230937 6.578 8.261 4.023 -0.4513 -0.3248 0.0129 +25182TIP3 H130938 6.574 8.353 4.051 1.7843 0.4173 -1.7897 +25182TIP3 H230939 6.488 8.231 4.026 -0.9194 0.9305 3.6282 +25183TIP3 OH230940 11.287 9.119 20.876 -0.0243 0.1439 -0.2051 +25183TIP3 H130941 11.299 9.056 20.947 0.2701 0.0835 -0.3050 +25183TIP3 H230942 11.224 9.077 20.817 0.1362 -0.0395 -0.2486 +25184TIP3 OH230943 5.643 11.449 21.738 0.0208 -0.2938 -0.5071 +25184TIP3 H130944 5.691 11.369 21.759 -0.6701 -0.4708 0.4261 +25184TIP3 H230945 5.663 11.464 21.645 0.8386 -1.0643 -0.4766 +25185TIP3 OH230946 5.734 6.322 2.845 -0.6935 -0.1617 -0.6196 +25185TIP3 H130947 5.738 6.253 2.778 1.0237 0.2124 -0.9414 +25185TIP3 H230948 5.703 6.399 2.798 0.4244 0.0771 -0.9956 +25186TIP3 OH230949 0.668 2.100 3.240 -0.8821 -0.2199 0.1973 +25186TIP3 H130950 0.632 2.165 3.180 0.1971 1.1855 1.0123 +25186TIP3 H230951 0.597 2.082 3.302 -1.0960 0.4188 0.1428 +25187TIP3 OH230952 3.389 10.623 8.163 0.6834 -0.5382 0.1563 +25187TIP3 H130953 3.468 10.581 8.197 1.2051 0.3499 0.0684 +25187TIP3 H230954 3.420 10.680 8.093 -0.0593 -0.2829 0.0225 +25188TIP3 OH230955 6.798 8.990 3.455 0.5659 -0.0712 -0.1652 +25188TIP3 H130956 6.807 8.987 3.550 1.2400 -2.4255 -0.2433 +25188TIP3 H230957 6.749 8.912 3.432 0.2577 0.5449 -1.7622 +25189TIP3 OH230958 -0.008 6.755 21.420 0.0552 0.5209 -0.2007 +25189TIP3 H130959 0.076 6.743 21.376 0.4119 -0.5079 0.7174 +25189TIP3 H230960 -0.019 6.850 21.425 0.5381 0.6653 -1.4792 +25190TIP3 OH230961 0.402 8.724 1.735 0.4525 0.6358 -0.5406 +25190TIP3 H130962 0.343 8.688 1.669 -0.1611 -0.3482 0.5029 +25190TIP3 H230963 0.404 8.818 1.717 2.1058 0.1921 -3.3568 +25191TIP3 OH230964 6.998 9.590 23.498 0.2959 0.4763 -0.3941 +25191TIP3 H130965 7.019 9.661 23.559 -0.3537 0.0036 0.4019 +25191TIP3 H230966 6.904 9.598 23.484 0.1748 -0.3590 -0.1195 +25192TIP3 OH230967 11.137 0.549 21.863 -0.3990 0.4995 -0.3136 +25192TIP3 H130968 11.044 0.539 21.886 -0.1642 0.6122 0.7061 +25192TIP3 H230969 11.184 0.499 21.929 0.2755 0.4176 -0.8479 +25193TIP3 OH230970 11.086 2.717 3.912 -0.4842 0.2991 -0.5694 +25193TIP3 H130971 11.060 2.808 3.896 -0.6718 0.5380 0.9291 +25193TIP3 H230972 11.082 2.708 4.007 0.7395 -0.9328 -0.6104 +25194TIP3 OH230973 9.770 8.356 3.675 0.1248 0.4078 0.1022 +25194TIP3 H130974 9.845 8.398 3.717 1.2126 -0.5376 -0.8287 +25194TIP3 H230975 9.804 8.325 3.592 -1.6699 1.1827 -0.9833 +25195TIP3 OH230976 2.508 2.294 10.999 -0.7064 -0.4284 0.2350 +25195TIP3 H130977 2.452 2.370 11.015 -0.8763 -0.4570 -0.1961 +25195TIP3 H230978 2.474 2.256 10.917 1.5983 1.1053 -1.5715 +25196TIP3 OH230979 1.063 6.754 20.030 -0.3769 0.0107 0.5845 +25196TIP3 H130980 0.987 6.739 19.975 0.5896 -1.0650 -0.5305 +25196TIP3 H230981 1.067 6.677 20.087 0.1239 -0.1609 0.3217 +25197TIP3 OH230982 1.735 6.378 20.490 0.1297 0.1206 0.0296 +25197TIP3 H130983 1.718 6.440 20.418 0.6859 1.1790 0.7767 +25197TIP3 H230984 1.649 6.363 20.528 0.0459 0.8662 0.1635 +25198TIP3 OH230985 10.887 9.616 2.216 0.0585 -0.0524 0.2420 +25198TIP3 H130986 10.810 9.667 2.241 -0.4565 0.3438 -2.0041 +25198TIP3 H230987 10.958 9.654 2.268 -0.5859 1.9942 -0.2867 +25199TIP3 OH230988 9.473 5.177 13.726 -0.3173 -0.0569 -0.0915 +25199TIP3 H130989 9.472 5.173 13.630 0.6679 -1.0648 -0.0797 +25199TIP3 H230990 9.382 5.162 13.751 -0.7909 1.2611 -0.8752 +25200TIP3 OH230991 3.419 5.264 19.893 -0.3689 0.0051 0.6265 +25200TIP3 H130992 3.359 5.238 19.824 -1.0407 0.3032 1.0890 +25200TIP3 H230993 3.502 5.223 19.869 -0.2714 1.0529 -0.9698 +25201TIP3 OH230994 9.635 10.460 0.007 0.0160 -0.0662 -0.7239 +25201TIP3 H130995 9.561 10.411 0.043 0.4686 -0.7018 -0.6511 +25201TIP3 H230996 9.619 10.550 0.034 -2.3349 0.4043 -3.2254 +25202TIP3 OH230997 9.140 4.681 22.170 0.5145 0.0788 0.3364 +25202TIP3 H130998 9.124 4.719 22.084 -1.3657 -0.8677 0.2180 +25202TIP3 H230999 9.125 4.754 22.231 0.0729 0.3036 -0.0377 +25203TIP3 OH231000 0.115 10.902 13.425 -0.1254 0.1950 0.5238 +25203TIP3 H131001 0.075 10.895 13.511 0.5814 1.5072 0.9911 +25203TIP3 H231002 0.163 10.819 13.414 -1.1112 -0.4435 0.8935 +25204TIP3 OH231003 2.184 9.158 22.550 0.2343 -0.2545 -0.4716 +25204TIP3 H131004 2.168 9.119 22.636 -0.1923 -0.3191 -0.5775 +25204TIP3 H231005 2.145 9.245 22.556 1.7388 0.4206 -0.0223 +25205TIP3 OH231006 7.045 4.442 2.479 -0.4112 0.2287 0.0728 +25205TIP3 H131007 7.000 4.498 2.542 0.3480 -0.9472 1.7346 +25205TIP3 H231008 6.993 4.361 2.476 0.1121 -0.1118 -0.0315 +25206TIP3 OH231009 4.783 9.363 2.290 -0.3142 0.7385 -0.4021 +25206TIP3 H131010 4.804 9.383 2.381 -0.3634 -0.7112 -0.0559 +25206TIP3 H231011 4.827 9.432 2.240 -1.1844 2.1945 0.7523 +25207TIP3 OH231012 8.305 7.850 20.540 0.4033 -0.0021 0.5860 +25207TIP3 H131013 8.362 7.894 20.476 0.1396 -1.0082 -0.3734 +25207TIP3 H231014 8.351 7.860 20.623 2.2740 -1.1727 -0.2191 +25208TIP3 OH231015 10.769 4.913 9.785 -0.2478 0.4677 0.0240 +25208TIP3 H131016 10.778 4.905 9.690 -1.6336 -0.2600 -0.0688 +25208TIP3 H231017 10.713 4.840 9.810 -0.0992 0.7919 1.3812 +25209TIP3 OH231018 10.430 0.477 20.289 -0.5838 -0.2449 0.6446 +25209TIP3 H131019 10.436 0.403 20.349 0.0419 -0.9204 -0.2478 +25209TIP3 H231020 10.479 0.451 20.212 -2.2153 0.2077 -0.6140 +25210TIP3 OH231021 8.910 5.807 21.205 0.3479 -0.1777 -0.4527 +25210TIP3 H131022 8.855 5.884 21.220 1.1083 -0.0068 1.9538 +25210TIP3 H231023 8.849 5.734 21.194 -0.3815 0.3197 0.2270 +25211TIP3 OH231024 5.606 1.829 21.209 -0.4358 -0.1319 -0.6093 +25211TIP3 H131025 5.641 1.819 21.120 -0.6158 -0.6289 -0.6284 +25211TIP3 H231026 5.521 1.871 21.196 -0.8110 -0.9147 -0.7399 +25212TIP3 OH231027 3.760 3.400 20.869 0.6925 0.2091 -0.4469 +25212TIP3 H131028 3.785 3.371 20.781 -0.1660 1.2806 -1.0675 +25212TIP3 H231029 3.841 3.392 20.920 1.1973 -0.4571 -1.3124 +25213TIP3 OH231030 8.481 10.108 15.149 -0.5754 0.1665 0.2631 +25213TIP3 H131031 8.464 10.068 15.064 -0.2797 -1.5034 0.9538 +25213TIP3 H231032 8.496 10.034 15.208 1.7598 1.3243 1.2481 +25214TIP3 OH231033 1.561 0.380 3.586 0.1964 0.2187 0.2692 +25214TIP3 H131034 1.605 0.418 3.662 1.9233 1.1771 -1.1246 +25214TIP3 H231035 1.629 0.329 3.542 -1.2956 -2.0220 0.4213 +25215TIP3 OH231036 8.216 11.452 11.850 -0.0340 0.2515 -0.4212 +25215TIP3 H131037 8.287 11.507 11.816 -0.8983 -0.2665 -3.3880 +25215TIP3 H231038 8.260 11.372 11.880 0.7612 0.4251 -1.0912 +25216TIP3 OH231039 1.930 0.154 22.947 0.2788 0.2680 0.3969 +25216TIP3 H131040 1.848 0.137 22.900 -0.0221 -0.4033 1.1530 +25216TIP3 H231041 1.994 0.095 22.906 0.1632 0.1226 0.4240 +25217TIP3 OH231042 4.094 3.419 0.661 0.3048 -0.2797 -0.5643 +25217TIP3 H131043 4.132 3.494 0.705 -1.3941 0.4522 -0.2675 +25217TIP3 H231044 4.130 3.343 0.707 0.0769 0.4205 0.8310 +25218TIP3 OH231045 6.163 4.562 1.518 -0.1850 0.2977 -0.4803 +25218TIP3 H131046 6.143 4.638 1.464 0.0622 0.2488 -0.6419 +25218TIP3 H231047 6.121 4.489 1.472 -0.1135 0.2803 -0.5165 +25219TIP3 OH231048 5.804 4.026 13.611 -0.3690 0.1218 -0.6074 +25219TIP3 H131049 5.778 3.957 13.672 -0.5616 -0.7441 -1.6476 +25219TIP3 H231050 5.881 4.065 13.651 1.0582 -2.1096 -1.0039 +25220TIP3 OH231051 5.938 9.853 10.504 -0.4503 -0.2271 0.2275 +25220TIP3 H131052 5.978 9.939 10.494 -1.8745 0.6921 1.8759 +25220TIP3 H231053 5.962 9.825 10.592 0.0043 -1.5573 -0.2869 +25221TIP3 OH231054 7.785 0.880 23.516 -0.3462 -0.3828 -0.2409 +25221TIP3 H131055 7.742 0.922 23.591 -1.9797 -0.3276 -1.1509 +25221TIP3 H231056 7.828 0.952 23.470 -0.5255 -0.1902 -0.1109 +25222TIP3 OH231057 0.437 6.696 23.413 -0.2549 -0.0973 0.4195 +25222TIP3 H131058 0.387 6.614 23.414 -0.1094 -0.2166 -0.8875 +25222TIP3 H231059 0.519 6.674 23.369 -0.5216 0.9086 -0.6121 +25223TIP3 OH231060 6.045 7.996 12.428 -0.2725 -0.2671 0.1331 +25223TIP3 H131061 5.969 7.947 12.460 0.4783 -3.6651 -2.6064 +25223TIP3 H231062 6.016 8.032 12.344 0.5080 0.2182 0.0644 +25224TIP3 OH231063 5.483 5.236 3.509 0.0561 0.2395 -0.2472 +25224TIP3 H131064 5.476 5.168 3.576 4.2063 0.2685 0.4638 +25224TIP3 H231065 5.474 5.190 3.426 1.3944 -1.0022 0.2572 +25225TIP3 OH231066 3.554 1.727 0.161 -0.0754 -0.0156 -0.3145 +25225TIP3 H131067 3.508 1.654 0.202 -0.5366 -0.3803 -1.4438 +25225TIP3 H231068 3.485 1.790 0.138 -0.0119 -0.4524 -1.7902 +25226TIP3 OH231069 6.271 10.443 22.586 -0.1607 0.0468 0.4098 +25226TIP3 H131070 6.304 10.403 22.667 -2.5471 -0.8017 1.0460 +25226TIP3 H231071 6.264 10.370 22.525 -1.5766 0.0312 0.5621 +25227TIP3 OH231072 8.072 0.133 1.198 -0.1262 -0.2908 -0.0457 +25227TIP3 H131073 8.064 0.223 1.228 2.3488 -0.3856 1.1462 +25227TIP3 H231074 8.116 0.140 1.113 0.1428 -0.3704 0.0861 +25228TIP3 OH231075 9.485 10.574 14.799 -0.2254 -0.2677 0.2903 +25228TIP3 H131076 9.525 10.502 14.847 -0.1911 0.4478 1.3860 +25228TIP3 H231077 9.559 10.621 14.760 -0.2826 -1.1042 -0.8706 +25229TIP3 OH231078 4.369 3.377 23.326 0.0327 0.0016 0.1129 +25229TIP3 H131079 4.342 3.334 23.245 1.2473 0.4862 -0.5768 +25229TIP3 H231080 4.458 3.344 23.343 0.7512 1.7155 -0.1046 +25230TIP3 OH231081 5.280 7.485 1.832 0.5565 0.8258 -0.1388 +25230TIP3 H131082 5.234 7.568 1.839 0.4780 0.7310 0.5959 +25230TIP3 H231083 5.270 7.445 1.919 -1.9204 -1.2556 -1.2105 +25231TIP3 OH231084 2.430 1.541 8.857 0.4763 -0.1136 -0.3060 +25231TIP3 H131085 2.373 1.574 8.787 -0.4805 0.0441 0.5182 +25231TIP3 H231086 2.440 1.448 8.838 -0.9596 -0.3774 0.1191 +25232TIP3 OH231087 9.261 8.804 11.341 -0.0235 -0.7682 0.0180 +25232TIP3 H131088 9.346 8.775 11.376 -0.5681 -0.0535 2.0801 +25232TIP3 H231089 9.259 8.897 11.360 -1.9860 -1.0863 1.6506 +25233TIP3 OH231090 7.254 4.216 3.609 0.3269 0.2966 -0.3352 +25233TIP3 H131091 7.245 4.133 3.654 0.9400 0.3046 -0.1917 +25233TIP3 H231092 7.333 4.206 3.555 0.6955 0.9467 0.0629 +25234TIP3 OH231093 6.749 2.109 0.543 -0.0669 0.3868 0.2064 +25234TIP3 H131094 6.676 2.047 0.540 1.0537 -1.0096 0.6762 +25234TIP3 H231095 6.807 2.082 0.472 0.1030 1.3466 -0.0295 +25235TIP3 OH231096 6.920 0.717 0.958 -0.6770 -0.0210 0.5437 +25235TIP3 H131097 6.833 0.698 0.993 -0.4643 -0.6668 0.7260 +25235TIP3 H231098 6.976 0.649 0.995 -0.1909 0.0920 0.0194 +25236TIP3 OH231099 0.778 4.177 19.971 -0.3460 0.3347 -0.2619 +25236TIP3 H131100 0.846 4.124 20.013 -1.3503 -0.8040 -0.0206 +25236TIP3 H231101 0.815 4.265 19.968 1.0035 -0.1906 0.1603 +25237TIP3 OH231102 2.489 4.215 22.755 0.1465 -0.8317 0.2397 +25237TIP3 H131103 2.410 4.270 22.751 0.3565 -0.4676 0.8258 +25237TIP3 H231104 2.487 4.178 22.844 0.4983 -1.0270 0.1656 +25238TIP3 OH231105 1.624 10.138 10.900 0.3811 -0.2011 0.8859 +25238TIP3 H131106 1.652 10.064 10.955 1.2281 0.5242 1.4585 +25238TIP3 H231107 1.606 10.208 10.962 1.2424 0.5950 0.2650 +25239TIP3 OH231108 3.648 8.458 3.531 -1.1285 0.4861 -0.5394 +25239TIP3 H131109 3.715 8.399 3.497 0.0586 0.2558 1.9183 +25239TIP3 H231110 3.694 8.540 3.549 -2.6939 2.1886 -3.6198 +25240TIP3 OH231111 7.305 5.401 11.009 -0.0315 0.0258 0.0230 +25240TIP3 H131112 7.239 5.345 10.968 -1.0326 -0.0084 1.5756 +25240TIP3 H231113 7.270 5.419 11.097 1.3466 1.2160 0.3757 +25241TIP3 OH231114 0.601 8.506 2.196 -0.7698 0.0468 0.3033 +25241TIP3 H131115 0.680 8.561 2.194 -1.2871 0.7938 -0.3031 +25241TIP3 H231116 0.574 8.501 2.104 -1.8533 0.4291 0.5883 +25242TIP3 OH231117 1.146 3.351 8.452 -0.1040 0.3480 -0.1754 +25242TIP3 H131118 1.234 3.314 8.453 -0.2903 -0.1668 -1.4247 +25242TIP3 H231119 1.128 3.368 8.360 -2.0462 -1.3609 -0.1798 +25243TIP3 OH231120 8.822 0.886 1.687 -0.3116 0.3352 0.3238 +25243TIP3 H131121 8.757 0.855 1.624 0.5228 -0.3367 -0.2349 +25243TIP3 H231122 8.892 0.923 1.632 -0.1863 0.9847 0.9120 +25244TIP3 OH231123 4.436 5.898 21.405 0.3492 0.5294 -0.4223 +25244TIP3 H131124 4.424 5.823 21.347 -0.1309 0.8837 -0.7810 +25244TIP3 H231125 4.353 5.907 21.452 1.1441 -0.5783 1.3312 +25245TIP3 OH231126 5.361 3.546 1.799 0.3257 0.0576 0.4815 +25245TIP3 H131127 5.360 3.626 1.851 -3.4613 -0.6697 1.8117 +25245TIP3 H231128 5.385 3.478 1.862 3.6177 -0.0180 -0.6582 +25246TIP3 OH231129 6.328 10.696 8.829 0.4385 -0.0678 0.3216 +25246TIP3 H131130 6.345 10.635 8.901 0.7402 -0.8338 -0.3802 +25246TIP3 H231131 6.326 10.641 8.751 -0.9089 0.6094 -0.1504 +25247TIP3 OH231132 3.182 1.003 3.215 -0.1162 0.2268 0.0008 +25247TIP3 H131133 3.220 0.964 3.294 1.6214 0.9300 -0.4351 +25247TIP3 H231134 3.161 0.928 3.160 -0.9818 -0.2574 0.9507 +25248TIP3 OH231135 6.652 9.394 9.238 0.1030 0.3018 0.5813 +25248TIP3 H131136 6.653 9.477 9.285 -0.0913 0.0234 1.0779 +25248TIP3 H231137 6.573 9.349 9.268 0.4618 -0.2723 0.6901 +25249TIP3 OH231138 8.269 5.681 21.205 -0.5282 0.0267 0.0482 +25249TIP3 H131139 8.312 5.767 21.214 -1.0259 0.6303 -2.6527 +25249TIP3 H231140 8.318 5.636 21.137 -1.3521 -1.1365 0.1923 +25250TIP3 OH231141 6.259 6.466 11.025 0.1966 0.7823 0.4709 +25250TIP3 H131142 6.253 6.555 11.060 -0.7988 0.4290 1.2471 +25250TIP3 H231143 6.299 6.415 11.096 -1.6908 0.0953 1.1238 +25251TIP3 OH231144 4.891 4.075 5.835 0.0940 0.1122 0.4696 +25251TIP3 H131145 4.910 4.123 5.915 1.1581 0.5075 -0.0015 +25251TIP3 H231146 4.796 4.069 5.832 0.0067 0.9582 1.2555 +25252TIP3 OH231147 6.604 2.382 23.273 0.1300 -0.0029 -0.8768 +25252TIP3 H131148 6.682 2.390 23.218 -0.1251 -2.3049 -1.6807 +25252TIP3 H231149 6.531 2.378 23.211 -0.9124 3.6048 -0.1080 +25253TIP3 OH231150 8.016 3.916 1.566 -0.8779 -0.1910 0.1677 +25253TIP3 H131151 7.987 3.875 1.648 0.8255 0.7363 1.2887 +25253TIP3 H231152 8.043 4.004 1.591 -1.3006 0.4745 -1.5970 +25254TIP3 OH231153 3.829 3.313 2.587 -0.2532 0.5131 -0.2195 +25254TIP3 H131154 3.842 3.264 2.668 2.7594 -1.1656 -1.5129 +25254TIP3 H231155 3.739 3.295 2.562 -0.6816 -0.4473 1.7844 +25255TIP3 OH231156 8.767 1.582 22.160 -0.6094 0.0731 0.4449 +25255TIP3 H131157 8.762 1.616 22.250 -1.8396 0.3139 0.3018 +25255TIP3 H231158 8.860 1.563 22.147 -0.6213 -1.7091 2.4050 +25256TIP3 OH231159 1.777 10.233 23.309 -0.0498 -0.7546 -0.0130 +25256TIP3 H131160 1.824 10.211 23.389 -0.4799 -3.2340 -0.3615 +25256TIP3 H231161 1.830 10.197 23.238 -0.8109 -0.6560 -0.6591 +25257TIP3 OH231162 0.216 3.447 22.443 -0.2608 -0.7044 0.6234 +25257TIP3 H131163 0.193 3.465 22.535 -1.3810 0.4906 0.1390 +25257TIP3 H231164 0.141 3.478 22.393 1.1371 0.4600 -0.8418 +25258TIP3 OH231165 7.256 11.627 23.446 0.4065 -0.3568 0.0374 +25258TIP3 H131166 7.274 11.565 23.376 -1.6878 0.2109 -1.0744 +25258TIP3 H231167 7.316 11.700 23.429 0.0629 -0.3145 -1.0757 +25259TIP3 OH231168 6.533 6.043 20.763 0.3068 0.0273 -0.0862 +25259TIP3 H131169 6.512 5.976 20.829 -0.1124 0.6439 0.4204 +25259TIP3 H231170 6.560 6.119 20.814 -1.6615 1.0888 -0.5197 +25260TIP3 OH231171 6.059 5.182 1.892 -0.1510 -0.1540 -0.0932 +25260TIP3 H131172 5.987 5.118 1.896 -1.4619 1.1911 -0.9361 +25260TIP3 H231173 6.017 5.266 1.910 1.4317 0.5576 0.4584 +25261TIP3 OH231174 7.044 10.062 2.634 0.3753 -0.2216 -0.1701 +25261TIP3 H131175 6.950 10.065 2.654 -0.9862 0.1306 -5.2212 +25261TIP3 H231176 7.058 9.974 2.599 1.6501 0.0885 -0.4849 +25262TIP3 OH231177 7.655 3.220 3.936 -0.5132 0.1383 -0.1297 +25262TIP3 H131178 7.562 3.208 3.913 -0.0909 -1.6077 -1.1268 +25262TIP3 H231179 7.664 3.177 4.021 -0.7502 0.9709 0.3291 +25263TIP3 OH231180 8.462 7.232 0.375 0.5308 -1.0501 -0.1810 +25263TIP3 H131181 8.366 7.230 0.377 0.4241 -0.6950 -2.5034 +25263TIP3 H231182 8.487 7.147 0.341 1.0073 -0.9265 -0.1392 +25264TIP3 OH231183 5.890 2.473 12.708 0.1216 -0.2064 0.2569 +25264TIP3 H131184 5.824 2.416 12.668 -1.5074 2.5658 -1.2413 +25264TIP3 H231185 5.866 2.475 12.801 -2.6099 1.4437 -0.3718 +25265TIP3 OH231186 0.408 4.628 8.684 0.0305 0.0167 0.0293 +25265TIP3 H131187 0.419 4.721 8.704 -0.4140 0.7375 -2.7304 +25265TIP3 H231188 0.319 4.621 8.651 0.3927 -1.2120 -0.7477 +25266TIP3 OH231189 7.665 8.947 21.407 -0.3297 0.1481 -0.2473 +25266TIP3 H131190 7.621 9.016 21.458 1.3675 1.2848 -0.2135 +25266TIP3 H231191 7.604 8.925 21.338 -1.4374 0.7954 0.4957 +25267TIP3 OH231192 1.977 6.735 20.860 -0.0320 -0.4151 -0.1288 +25267TIP3 H131193 1.974 6.768 20.950 -0.6459 -1.0237 0.0750 +25267TIP3 H231194 2.057 6.774 20.824 0.1238 -0.0156 0.6149 +25268TIP3 OH231195 11.648 2.981 20.206 0.2079 0.3380 0.1938 +25268TIP3 H131196 11.690 3.014 20.285 -0.7683 -1.2552 1.4360 +25268TIP3 H231197 11.681 2.892 20.196 1.5469 0.9845 -2.1617 +25269TIP3 OH231198 8.145 10.841 2.584 -0.5140 0.9668 0.1576 +25269TIP3 H131199 8.236 10.869 2.574 -0.1751 0.0423 0.5093 +25269TIP3 H231200 8.141 10.803 2.672 -0.4417 -1.7312 -0.8899 +25270TIP3 OH231201 1.303 3.452 20.709 0.8544 -0.4329 0.4379 +25270TIP3 H131202 1.368 3.510 20.748 1.2009 0.7632 -1.7441 +25270TIP3 H231203 1.227 3.508 20.695 0.9299 -0.6536 -1.0232 +25271TIP3 OH231204 10.546 2.204 2.165 0.1367 -0.1970 0.4041 +25271TIP3 H131205 10.548 2.276 2.228 0.3510 -0.3347 0.5553 +25271TIP3 H231206 10.494 2.238 2.092 -0.3451 -0.1323 0.7722 +25272TIP3 OH231207 1.409 1.503 4.034 -0.3080 0.1531 -0.4552 +25272TIP3 H131208 1.458 1.428 4.067 -0.8423 0.7242 1.8009 +25272TIP3 H231209 1.457 1.580 4.067 0.3136 0.8709 -2.8365 +25273TIP3 OH231210 8.233 2.136 1.401 0.3450 -0.1133 0.0823 +25273TIP3 H131211 8.212 2.060 1.455 -1.2151 -0.7117 -1.2539 +25273TIP3 H231212 8.298 2.104 1.338 -0.9383 -0.6519 -1.0299 +25274TIP3 OH231213 5.991 5.041 19.952 0.6519 -0.2473 -0.2562 +25274TIP3 H131214 5.908 5.070 19.912 0.1395 -0.0715 0.8716 +25274TIP3 H231215 5.990 4.946 19.943 0.3906 -0.2359 -0.3693 +25275TIP3 OH231216 4.122 6.191 12.161 0.0033 0.3452 -0.3188 +25275TIP3 H131217 4.181 6.219 12.091 0.1939 0.0700 -0.2708 +25275TIP3 H231218 4.093 6.103 12.134 -0.7594 0.6724 -0.5801 +25276TIP3 OH231219 11.548 8.083 12.498 -0.3981 0.1701 0.5825 +25276TIP3 H131220 11.541 8.011 12.560 -0.9603 0.4368 0.8307 +25276TIP3 H231221 11.460 8.119 12.491 0.1216 1.8177 1.6489 +25277TIP3 OH231222 8.859 8.329 1.092 -0.6187 -0.0073 0.1271 +25277TIP3 H131223 8.946 8.309 1.129 0.0103 0.5206 -1.0047 +25277TIP3 H231224 8.797 8.291 1.154 0.4214 -3.8975 -0.9508 +25278TIP3 OH231225 8.771 0.075 3.132 0.8070 -0.2798 -0.2587 +25278TIP3 H131226 8.700 0.109 3.187 2.2908 0.7331 1.1126 +25278TIP3 H231227 8.783 0.143 3.065 0.0683 -0.7712 -0.9134 +25279TIP3 OH231228 2.135 2.549 21.598 0.4285 -0.4349 -0.1946 +25279TIP3 H131229 2.153 2.582 21.509 -0.5695 -1.1006 -0.6496 +25279TIP3 H231230 2.076 2.476 21.585 -0.6655 0.1860 1.1087 +25280TIP3 OH231231 4.791 7.260 4.560 -0.6540 -1.0061 0.4743 +25280TIP3 H131232 4.816 7.171 4.585 -0.9288 -1.3425 -0.4040 +25280TIP3 H231233 4.700 7.268 4.590 -1.0044 -1.4313 -0.4207 +25281TIP3 OH231234 0.144 5.919 10.536 0.5301 0.2785 0.1901 +25281TIP3 H131235 0.125 5.991 10.594 -0.7628 -0.8794 1.2655 +25281TIP3 H231236 0.060 5.876 10.522 1.4289 -1.7240 0.5730 +25282TIP3 OH231237 4.235 2.277 20.171 0.3455 -0.2882 0.0851 +25282TIP3 H131238 4.182 2.313 20.100 1.5036 0.2182 -0.5661 +25282TIP3 H231239 4.212 2.184 20.173 -2.4675 0.3385 1.5918 +25283TIP3 OH231240 2.018 3.468 22.546 -0.2863 -0.6704 -0.5341 +25283TIP3 H131241 2.052 3.392 22.498 -0.8846 -2.0059 1.0541 +25283TIP3 H231242 1.964 3.430 22.615 -0.7314 1.2324 0.2182 +25284TIP3 OH231243 7.979 0.174 0.902 0.2201 -0.2563 0.5182 +25284TIP3 H131244 8.067 0.137 0.913 -0.1791 -1.2549 0.4829 +25284TIP3 H231245 7.920 0.102 0.924 -0.5992 -0.3069 -1.6418 +25285TIP3 OH231246 0.311 8.109 1.592 -0.1075 -0.7083 -0.3822 +25285TIP3 H131247 0.372 8.128 1.664 1.0161 0.3561 -1.5474 +25285TIP3 H231248 0.358 8.045 1.538 0.8406 1.3701 -2.2090 +25286TIP3 OH231249 3.862 5.920 23.037 0.0868 0.7988 -0.1647 +25286TIP3 H131250 3.809 5.954 23.109 1.0998 0.3646 0.8230 +25286TIP3 H231251 3.864 5.990 22.972 -1.4764 0.9109 -0.1250 +25287TIP3 OH231252 10.360 9.210 0.745 -0.2689 0.3036 0.4076 +25287TIP3 H131253 10.319 9.215 0.659 0.6143 0.9387 -0.0044 +25287TIP3 H231254 10.410 9.292 0.752 1.9709 -0.9812 0.3103 +25288TIP3 OH231255 4.568 5.257 4.438 -0.0070 -0.0245 -0.3170 +25288TIP3 H131256 4.660 5.274 4.458 0.1757 -0.2480 -0.9419 +25288TIP3 H231257 4.538 5.336 4.393 0.4984 -0.8049 -2.0968 +25289TIP3 OH231258 10.355 0.321 21.135 0.2011 0.2041 -0.2408 +25289TIP3 H131259 10.399 0.400 21.103 0.0095 0.2054 -0.5108 +25289TIP3 H231260 10.268 0.324 21.093 0.4498 -0.5276 -0.8308 +25290TIP3 OH231261 3.950 2.958 20.867 -0.3074 -0.1224 0.3661 +25290TIP3 H131262 4.005 3.034 20.849 0.5781 -0.9496 -0.5149 +25290TIP3 H231263 3.949 2.951 20.963 0.3248 0.4599 0.4201 +25291TIP3 OH231264 7.127 3.124 14.709 0.1854 -0.4592 -0.0146 +25291TIP3 H131265 7.095 3.069 14.637 0.9410 -1.1653 0.1674 +25291TIP3 H231266 7.163 3.201 14.666 1.4882 -1.2995 -0.4878 +25292TIP3 OH231267 6.028 7.979 3.252 -0.3610 0.5243 0.0388 +25292TIP3 H131268 5.948 8.031 3.249 0.4366 1.7868 0.3731 +25292TIP3 H231269 6.090 8.031 3.303 0.7396 -0.3475 -0.3618 +25293TIP3 OH231270 6.316 5.087 0.888 -0.5778 0.2720 0.6666 +25293TIP3 H131271 6.300 5.133 0.805 -1.3846 -0.0082 0.6564 +25293TIP3 H231272 6.262 5.008 0.882 -0.4934 0.1576 1.3818 +25294TIP3 OH231273 0.685 6.642 3.893 -0.3638 0.5084 0.5251 +25294TIP3 H131274 0.752 6.644 3.961 1.2557 3.7278 -0.9475 +25294TIP3 H231275 0.605 6.671 3.937 0.0049 0.0120 1.5600 +25295TIP3 OH231276 0.862 10.075 2.918 -0.3070 -0.1486 -0.3565 +25295TIP3 H131277 0.923 10.094 2.847 -0.4922 -0.8108 -0.7082 +25295TIP3 H231278 0.912 10.020 2.979 -0.6907 -1.1521 -0.9154 +25296TIP3 OH231279 0.682 8.965 0.811 -0.0745 -1.0876 -0.0183 +25296TIP3 H131280 0.641 8.997 0.731 -0.6792 -0.2856 0.5913 +25296TIP3 H231281 0.705 8.873 0.792 -2.2218 -1.5961 -0.3675 +25297TIP3 OH231282 10.478 7.083 2.030 -0.6784 -0.2218 0.5380 +25297TIP3 H131283 10.504 7.171 2.058 1.4806 -0.1261 -1.4723 +25297TIP3 H231284 10.559 7.034 2.027 -1.6716 -1.9267 0.3323 +25298TIP3 OH231285 6.723 4.436 0.839 0.0513 -0.3152 -0.1313 +25298TIP3 H131286 6.690 4.347 0.844 -0.2926 -0.1456 0.7709 +25298TIP3 H231287 6.652 4.490 0.874 0.7384 0.1814 0.5318 +25299TIP3 OH231288 10.476 0.495 21.931 0.4943 0.2190 -0.0233 +25299TIP3 H131289 10.541 0.426 21.945 -0.0363 -0.3480 -0.3225 +25299TIP3 H231290 10.392 0.453 21.952 -0.0134 0.2705 -1.8196 +25300TIP3 OH231291 5.353 9.897 22.158 -0.1001 -0.2370 -0.2248 +25300TIP3 H131292 5.416 9.838 22.199 -0.5484 -0.2531 0.4591 +25300TIP3 H231293 5.286 9.909 22.225 0.1794 1.3549 -0.2035 +25301TIP3 OH231294 6.285 3.477 23.266 0.0164 0.3989 0.2531 +25301TIP3 H131295 6.248 3.538 23.330 -0.0880 0.8271 -0.1995 +25301TIP3 H231296 6.305 3.398 23.316 -0.2202 0.6626 0.7763 +25302TIP3 OH231297 5.148 10.924 20.316 0.3289 0.2922 -0.4872 +25302TIP3 H131298 5.131 10.932 20.409 -1.6805 -0.3667 -0.7563 +25302TIP3 H231299 5.188 10.838 20.306 0.6749 0.4204 -0.2335 +25303TIP3 OH231300 4.491 6.661 0.704 0.6578 -0.0441 -0.2867 +25303TIP3 H131301 4.569 6.706 0.670 1.2057 1.0716 2.1940 +25303TIP3 H231302 4.490 6.578 0.657 1.8304 0.9594 -2.2655 +25304TIP3 OH231303 8.182 6.381 21.997 0.6738 0.4977 0.0018 +25304TIP3 H131304 8.105 6.438 21.998 -1.1014 -1.6273 -2.1860 +25304TIP3 H231305 8.235 6.413 21.924 2.0777 2.0511 1.5969 +25305TIP3 OH231306 9.810 7.259 0.990 0.4918 -0.4128 0.0055 +25305TIP3 H131307 9.834 7.331 0.932 0.5297 -1.0576 -0.7889 +25305TIP3 H231308 9.722 7.281 1.022 0.7128 0.2305 0.1709 +25306TIP3 OH231309 2.824 7.432 18.856 0.4885 0.1771 -0.2155 +25306TIP3 H131310 2.779 7.507 18.819 0.0003 -1.4887 -3.2768 +25306TIP3 H231311 2.913 7.436 18.820 0.9369 0.0730 0.8267 +25307TIP3 OH231312 7.161 3.970 22.562 0.0972 0.2222 -0.4587 +25307TIP3 H131313 7.192 3.960 22.652 0.1151 -2.2437 -0.6939 +25307TIP3 H231314 7.190 4.058 22.537 0.7162 0.6849 1.6822 +25308TIP3 OH231315 4.657 8.845 4.206 -0.3485 -0.1672 -0.2657 +25308TIP3 H131316 4.731 8.803 4.250 0.0973 0.9969 0.1471 +25308TIP3 H231317 4.582 8.789 4.224 0.0350 -0.2686 1.0986 +25309TIP3 OH231318 3.038 10.919 22.190 0.5070 -0.4796 0.3319 +25309TIP3 H131319 3.009 10.828 22.182 -0.7326 -0.0092 -1.0371 +25309TIP3 H231320 3.092 10.933 22.112 1.0840 -0.1723 0.7854 +25310TIP3 OH231321 1.665 1.047 0.422 0.1395 0.9391 0.3548 +25310TIP3 H131322 1.728 1.037 0.493 0.3749 -2.0516 -0.1333 +25310TIP3 H231323 1.601 0.978 0.438 0.1287 0.2648 -2.2149 +25311TIP3 OH231324 1.671 6.140 19.065 0.3057 -0.4256 -0.9822 +25311TIP3 H131325 1.728 6.081 19.115 0.5893 -0.0697 -0.8872 +25311TIP3 H231326 1.720 6.222 19.058 -0.9244 0.5231 0.7145 +25312TIP3 OH231327 0.630 2.649 12.375 0.0046 0.2631 -0.0369 +25312TIP3 H131328 0.622 2.653 12.471 -1.8519 -0.1777 -0.1304 +25312TIP3 H231329 0.625 2.740 12.347 -1.1880 0.2922 0.2111 +25313TIP3 OH231330 11.673 5.686 19.014 0.5956 0.0678 0.4538 +25313TIP3 H131331 11.769 5.694 19.011 0.5458 0.4657 -0.2749 +25313TIP3 H231332 11.641 5.762 18.966 -0.0896 -0.1089 0.6167 +25314TIP3 OH231333 2.597 9.130 22.172 -0.3286 -0.4646 0.2138 +25314TIP3 H131334 2.606 9.206 22.115 -0.0239 -1.4335 -1.0964 +25314TIP3 H231335 2.687 9.108 22.197 -0.4085 -0.4413 0.5212 +25315TIP3 OH231336 5.477 6.275 22.373 0.2181 0.1305 0.8122 +25315TIP3 H131337 5.548 6.328 22.408 1.3120 -0.4084 -0.5255 +25315TIP3 H231338 5.495 6.269 22.280 -0.4266 -1.7727 0.7777 +25316TIP3 OH231339 8.984 10.871 22.122 0.4510 -0.2343 -0.1687 +25316TIP3 H131340 9.080 10.870 22.119 0.4810 0.7385 0.2703 +25316TIP3 H231341 8.963 10.897 22.211 -0.2341 -0.8422 -0.1434 +25317TIP3 OH231342 4.274 2.675 14.118 -0.0045 -0.3921 0.2546 +25317TIP3 H131343 4.294 2.750 14.063 -1.4620 -0.6194 -0.6404 +25317TIP3 H231344 4.318 2.693 14.201 1.8618 0.1807 -0.7942 +25318TIP3 OH231345 9.632 8.922 23.396 0.4849 -0.1206 -0.2364 +25318TIP3 H131346 9.648 9.004 23.351 -0.1566 -0.0173 -0.2784 +25318TIP3 H231347 9.680 8.857 23.345 1.5209 0.3176 0.1593 +25319TIP3 OH231348 7.782 8.886 11.332 -0.2219 0.0080 0.3975 +25319TIP3 H131349 7.718 8.908 11.264 1.0005 1.1336 -0.4383 +25319TIP3 H231350 7.802 8.970 11.374 0.2748 -0.4253 1.0473 +25320TIP3 OH231351 6.299 8.883 4.428 0.0154 0.0791 0.3362 +25320TIP3 H131352 6.257 8.810 4.474 2.6632 -0.0878 2.7656 +25320TIP3 H231353 6.249 8.960 4.455 0.0769 -0.3253 1.6982 +25321TIP3 OH231354 6.266 2.485 2.609 0.1599 -0.0555 -0.5938 +25321TIP3 H131355 6.283 2.577 2.589 -0.0266 0.4307 1.3093 +25321TIP3 H231356 6.176 2.484 2.641 0.9429 -0.4166 1.8467 +25322TIP3 OH231357 1.208 0.216 19.673 -0.2100 0.1687 0.5514 +25322TIP3 H131358 1.137 0.184 19.618 -0.0760 -1.2820 1.1730 +25322TIP3 H231359 1.255 0.279 19.618 -0.5510 -0.6496 -0.7150 +25323TIP3 OH231360 8.787 5.947 13.170 -0.4503 0.1209 -0.7421 +25323TIP3 H131361 8.740 6.029 13.185 -0.6115 -0.1499 0.3618 +25323TIP3 H231362 8.869 5.957 13.220 -1.6262 -1.3749 1.6615 +25324TIP3 OH231363 0.298 7.725 2.875 0.4356 0.1606 0.4708 +25324TIP3 H131364 0.321 7.686 2.959 -2.2802 -0.4680 1.0146 +25324TIP3 H231365 0.330 7.815 2.882 2.5882 -0.6007 1.0837 +25325TIP3 OH231366 8.088 3.593 0.912 0.0385 -0.0632 0.4606 +25325TIP3 H131367 8.146 3.660 0.948 -0.2468 -1.2823 3.4950 +25325TIP3 H231368 8.147 3.523 0.884 0.2510 0.8135 -1.4441 +25326TIP3 OH231369 0.079 1.264 21.834 -0.5442 0.5872 -0.3126 +25326TIP3 H131370 0.083 1.292 21.742 -1.2396 0.3709 -0.4104 +25326TIP3 H231371 0.034 1.180 21.831 0.5875 -0.0438 0.0969 +25327TIP3 OH231372 2.458 11.426 20.801 0.0744 -0.4735 0.0525 +25327TIP3 H131373 2.511 11.414 20.879 1.5534 1.0585 -0.6553 +25327TIP3 H231374 2.509 11.386 20.731 -0.9078 -1.2203 -0.2453 +25328TIP3 OH231375 4.596 5.329 23.357 -0.0409 0.8252 0.4658 +25328TIP3 H131376 4.551 5.375 23.285 -0.0068 2.0754 1.2096 +25328TIP3 H231377 4.689 5.348 23.342 -0.0211 0.9414 0.7286 +25329TIP3 OH231378 6.599 9.319 1.618 0.1138 0.2713 0.2472 +25329TIP3 H131379 6.623 9.363 1.537 -2.6445 -1.6915 -1.8139 +25329TIP3 H231380 6.651 9.239 1.619 -0.4900 -0.1287 -0.0554 +25330TIP3 OH231381 8.568 1.451 4.040 0.5384 -1.2950 -0.4728 +25330TIP3 H131382 8.645 1.441 4.096 -0.2484 0.8534 1.1242 +25330TIP3 H231383 8.498 1.406 4.087 0.2660 -1.0683 -0.6573 +25331TIP3 OH231384 0.851 6.757 0.890 -0.0749 0.3694 0.3405 +25331TIP3 H131385 0.891 6.813 0.823 0.3773 0.0002 0.2936 +25331TIP3 H231386 0.795 6.816 0.941 1.6967 1.2737 1.3764 +25332TIP3 OH231387 9.815 4.691 22.125 -0.2307 -0.2874 0.0422 +25332TIP3 H131388 9.803 4.775 22.169 -0.0601 0.7390 -1.7793 +25332TIP3 H231389 9.879 4.645 22.179 -1.5456 0.0257 1.9898 +25333TIP3 OH231390 9.752 0.179 0.964 0.2878 0.2527 0.1803 +25333TIP3 H131391 9.690 0.216 0.900 0.0155 0.1814 0.4026 +25333TIP3 H231392 9.755 0.243 1.034 2.1576 1.3477 -0.8178 +25334TIP3 OH231393 11.303 8.200 19.204 -0.1927 -0.3571 -0.1090 +25334TIP3 H131394 11.310 8.293 19.183 1.5049 0.3646 2.9581 +25334TIP3 H231395 11.229 8.195 19.264 -0.4883 -1.0571 -0.5261 +25335TIP3 OH231396 7.885 4.136 2.490 -0.4239 -0.2008 -0.0854 +25335TIP3 H131397 7.918 4.190 2.418 -0.8303 -0.6905 -0.6484 +25335TIP3 H231398 7.790 4.130 2.474 -0.4771 -0.5244 0.3412 +25336TIP3 OH231399 8.736 7.335 2.902 0.1153 0.0927 -0.0018 +25336TIP3 H131400 8.712 7.276 2.831 0.5057 -1.0876 0.7936 +25336TIP3 H231401 8.760 7.276 2.974 0.2737 1.2392 0.9188 +25337TIP3 OH231402 6.477 7.032 20.061 0.5068 0.1119 -0.2743 +25337TIP3 H131403 6.507 7.023 19.971 0.4506 0.1229 -0.2935 +25337TIP3 H231404 6.499 6.948 20.102 -0.3520 -0.2585 -0.5567 +25338TIP3 OH231405 9.065 6.076 22.175 0.0728 -0.3512 -0.4218 +25338TIP3 H131406 9.098 6.133 22.244 1.5537 -0.3129 -1.1292 +25338TIP3 H231407 9.008 6.014 22.220 -0.4114 0.7808 0.5609 +25339TIP3 OH231408 2.716 10.806 3.027 -0.4054 -0.4354 0.3050 +25339TIP3 H131409 2.700 10.822 2.934 2.0572 1.0186 0.0477 +25339TIP3 H231410 2.635 10.767 3.058 -1.7615 0.1602 -2.1754 +25340TIP3 OH231411 10.772 10.179 3.822 -0.5958 -0.6193 -0.3185 +25340TIP3 H131412 10.822 10.120 3.879 1.1684 -0.1106 -1.2614 +25340TIP3 H231413 10.733 10.243 3.882 2.6895 0.9984 0.3179 +25341TIP3 OH231414 4.810 0.665 2.274 -0.3578 -0.4515 0.3385 +25341TIP3 H131415 4.809 0.657 2.369 0.3508 -3.1710 0.2111 +25341TIP3 H231416 4.734 0.614 2.245 0.7530 -1.6633 -0.5783 +25342TIP3 OH231417 4.649 6.544 21.696 -0.5968 0.4176 0.5598 +25342TIP3 H131418 4.704 6.470 21.671 0.6606 1.8852 -1.2882 +25342TIP3 H231419 4.576 6.542 21.635 -0.4121 0.8709 0.3243 +25343TIP3 OH231420 6.030 11.184 1.552 0.4002 -0.0754 -0.7531 +25343TIP3 H131421 5.941 11.152 1.541 0.3858 -0.1826 -0.3731 +25343TIP3 H231422 6.029 11.228 1.638 0.7148 -0.0987 -0.7357 +25344TIP3 OH231423 11.189 10.052 3.439 0.2814 -0.1994 0.6385 +25344TIP3 H131424 11.142 10.070 3.521 1.2713 -0.7719 1.3444 +25344TIP3 H231425 11.129 10.082 3.371 -0.7909 -0.2127 1.5453 +25345TIP3 OH231426 10.358 9.244 2.738 0.5261 -0.3939 -0.3733 +25345TIP3 H131427 10.439 9.227 2.690 1.4145 0.7355 0.6446 +25345TIP3 H231428 10.344 9.338 2.730 0.3719 -0.2668 1.0058 +25346TIP3 OH231429 7.484 1.369 3.606 0.5499 0.1080 -0.1252 +25346TIP3 H131430 7.469 1.291 3.659 -1.5233 -1.6241 -2.9933 +25346TIP3 H231431 7.565 1.350 3.559 -0.1767 -0.5623 -1.1386 +25347TIP3 OH231432 11.082 9.296 0.636 0.3353 0.0205 -0.1483 +25347TIP3 H131433 11.137 9.220 0.651 -0.4735 -0.2170 2.0432 +25347TIP3 H231434 11.116 9.336 0.556 1.6544 -1.8454 -0.5710 +25348TIP3 OH231435 2.575 0.179 0.423 0.2280 -0.3487 0.1118 +25348TIP3 H131436 2.649 0.133 0.464 0.2809 0.9696 1.5975 +25348TIP3 H231437 2.615 0.255 0.381 -0.1777 -0.0578 0.2473 +25349TIP3 OH231438 4.782 5.415 19.089 0.4039 -0.3506 0.2694 +25349TIP3 H131439 4.762 5.506 19.067 -1.5123 -1.0892 -1.3840 +25349TIP3 H231440 4.697 5.371 19.083 0.9851 -1.9692 2.6879 +25350TIP3 OH231441 5.444 11.058 12.963 0.0589 -0.2280 0.0688 +25350TIP3 H131442 5.471 10.977 12.918 -0.3454 -0.4134 0.1531 +25350TIP3 H231443 5.386 11.028 13.033 2.8945 -0.2381 2.6344 +25351TIP3 OH231444 10.967 11.609 21.162 -0.4437 0.8816 0.2004 +25351TIP3 H131445 11.034 11.631 21.226 -0.4179 -2.1281 1.3681 +25351TIP3 H231446 10.884 11.631 21.204 -0.4225 -1.0298 1.3618 +25352TIP3 OH231447 7.299 7.333 11.966 0.0680 -0.8675 0.0127 +25352TIP3 H131448 7.354 7.263 11.932 1.8732 -0.6068 2.1677 +25352TIP3 H231449 7.352 7.412 11.958 -0.1471 -0.5206 1.6841 +25353TIP3 OH231450 7.442 1.728 0.615 -0.4186 0.0245 -0.0824 +25353TIP3 H131451 7.524 1.705 0.571 -0.5367 -2.3717 0.7866 +25353TIP3 H231452 7.469 1.756 0.702 -0.4685 0.1848 -0.1187 +25354TIP3 OH231453 11.346 10.391 22.437 0.2155 0.4921 0.3073 +25354TIP3 H131454 11.363 10.318 22.378 -0.0988 1.2612 -0.7527 +25354TIP3 H231455 11.263 10.428 22.407 -0.3636 0.4089 1.7352 +25355TIP3 OH231456 0.731 3.386 13.159 -0.2257 -0.1077 -0.0362 +25355TIP3 H131457 0.736 3.429 13.074 -2.5708 1.4350 0.4995 +25355TIP3 H231458 0.760 3.452 13.222 -0.0891 -0.6555 0.4847 +25356TIP3 OH231459 5.897 6.078 4.479 0.4211 -0.6309 -0.5456 +25356TIP3 H131460 5.898 6.070 4.574 -0.0064 0.5517 -0.4186 +25356TIP3 H231461 5.983 6.047 4.451 1.0959 0.3337 0.3721 +25357TIP3 OH231462 11.201 2.601 20.811 -1.0436 -0.8774 -0.1856 +25357TIP3 H131463 11.210 2.658 20.734 -3.1078 1.1013 0.8790 +25357TIP3 H231464 11.139 2.534 20.784 -1.4564 -0.4190 -0.4021 +25358TIP3 OH231465 7.103 11.469 23.170 0.1486 0.5426 0.3704 +25358TIP3 H131466 7.110 11.437 23.080 1.4454 1.9113 -0.0528 +25358TIP3 H231467 7.177 11.428 23.215 0.2803 0.9025 0.4782 +25359TIP3 OH231468 1.620 11.254 20.723 -0.1020 -0.4697 -0.1096 +25359TIP3 H131469 1.705 11.272 20.763 -0.4251 -0.2710 0.5083 +25359TIP3 H231470 1.623 11.299 20.639 0.3485 -0.3418 -0.0326 +25360TIP3 OH231471 11.346 0.688 1.289 -0.1396 0.0531 -0.8335 +25360TIP3 H131472 11.381 0.635 1.360 -2.3004 0.4453 0.6104 +25360TIP3 H231473 11.279 0.633 1.248 -0.1332 0.4864 -1.4473 +25361TIP3 OH231474 5.023 5.489 9.030 0.1111 0.1534 -0.2903 +25361TIP3 H131475 4.935 5.500 8.994 0.5637 -0.5613 -1.6724 +25361TIP3 H231476 5.065 5.575 9.019 0.0532 0.1015 -0.9561 +25362TIP3 OH231477 0.704 3.124 0.916 -0.0421 0.8614 0.0607 +25362TIP3 H131478 0.775 3.061 0.904 -0.2949 0.7721 -1.0740 +25362TIP3 H231479 0.744 3.209 0.899 -0.4888 0.7054 -2.0350 +25363TIP3 OH231480 2.917 6.658 2.602 0.0639 0.4081 -0.3719 +25363TIP3 H131481 2.912 6.753 2.600 0.5493 0.4794 -3.3985 +25363TIP3 H231482 2.889 6.631 2.514 -0.4863 -2.2878 0.5274 +25364TIP3 OH231483 9.724 3.152 20.951 0.0241 0.2578 0.1991 +25364TIP3 H131484 9.794 3.202 20.993 -0.6383 -0.7828 2.7094 +25364TIP3 H231485 9.646 3.175 21.000 -1.3244 0.8279 -2.0794 +25365TIP3 OH231486 7.227 5.836 14.928 -0.2721 0.0534 0.6103 +25365TIP3 H131487 7.171 5.831 15.006 -1.9543 -0.9097 -0.5909 +25365TIP3 H231488 7.167 5.826 14.855 1.4115 -0.2266 -0.7951 +25366TIP3 OH231489 5.861 11.704 10.375 0.0533 0.0692 0.2683 +25366TIP3 H131490 5.844 11.707 10.281 -2.0525 0.1674 0.5916 +25366TIP3 H231491 5.838 11.615 10.400 1.7737 -0.3300 0.5315 +25367TIP3 OH231492 5.539 9.418 16.288 0.0912 -0.7883 -0.3896 +25367TIP3 H131493 5.514 9.486 16.350 0.9765 1.5516 -2.4331 +25367TIP3 H231494 5.464 9.358 16.286 -1.8014 1.4342 -0.2312 +25368TIP3 OH231495 2.440 5.612 15.431 -0.4526 0.4781 0.6850 +25368TIP3 H131496 2.384 5.542 15.463 -1.8033 2.0883 2.0011 +25368TIP3 H231497 2.529 5.584 15.452 -0.9223 -1.0698 0.6826 +25369TIP3 OH231498 4.375 4.442 20.020 -0.6063 0.0165 0.5638 +25369TIP3 H131499 4.335 4.435 20.107 -0.0442 1.4669 0.9667 +25369TIP3 H231500 4.462 4.404 20.031 0.6874 2.9230 1.5399 +25370TIP3 OH231501 1.037 9.346 0.285 0.4420 -0.2156 0.1476 +25370TIP3 H131502 1.052 9.252 0.292 1.6937 0.0246 0.9594 +25370TIP3 H231503 0.949 9.353 0.248 1.4667 -1.7302 -2.9485 +25371TIP3 OH231504 3.093 11.429 3.403 -0.0563 0.3876 -0.7044 +25371TIP3 H131505 3.066 11.445 3.494 -1.0850 1.0093 -1.1075 +25371TIP3 H231506 3.154 11.500 3.384 0.4874 0.0161 -0.3711 +25372TIP3 OH231507 10.345 3.750 20.358 -0.6570 -0.3197 -0.3465 +25372TIP3 H131508 10.387 3.777 20.440 0.5342 0.8336 -1.2966 +25372TIP3 H231509 10.252 3.762 20.374 -0.4122 0.4434 0.6423 +25373TIP3 OH231510 9.748 7.656 21.544 0.1265 0.0219 -0.3628 +25373TIP3 H131511 9.773 7.748 21.540 0.2478 -0.0489 -1.8573 +25373TIP3 H231512 9.823 7.613 21.585 1.7560 0.0954 -3.0293 +25374TIP3 OH231513 9.601 1.122 10.237 -0.0021 -0.1549 -0.7555 +25374TIP3 H131514 9.509 1.107 10.259 0.2002 0.9742 1.0305 +25374TIP3 H231515 9.619 1.059 10.167 -2.3410 0.1627 -1.7531 +25375TIP3 OH231516 9.841 6.828 20.632 0.0765 -0.6469 -0.2440 +25375TIP3 H131517 9.826 6.921 20.614 1.5073 0.1969 2.3621 +25375TIP3 H231518 9.924 6.826 20.680 0.0012 -3.2772 -0.0675 +25376TIP3 OH231519 9.753 2.294 14.414 0.1831 0.5125 -0.0734 +25376TIP3 H131520 9.827 2.242 14.385 2.0873 1.7390 2.1732 +25376TIP3 H231521 9.696 2.301 14.338 1.8237 -1.4108 -1.5660 +25377TIP3 OH231522 5.328 0.753 0.356 0.3989 0.1101 0.5683 +25377TIP3 H131523 5.332 0.837 0.310 -0.5396 0.2583 0.7375 +25377TIP3 H231524 5.240 0.751 0.394 -0.2419 -1.6989 -0.8649 +25378TIP3 OH231525 10.016 9.971 1.219 0.5224 0.4309 0.2221 +25378TIP3 H131526 9.988 10.006 1.304 0.2139 2.5542 -0.6699 +25378TIP3 H231527 10.108 9.996 1.212 0.7897 -0.5054 0.2729 +25379TIP3 OH231528 5.061 5.408 20.541 -0.7959 0.6837 0.7473 +25379TIP3 H131529 5.054 5.413 20.445 -0.0174 -0.8022 0.5850 +25379TIP3 H231530 5.155 5.415 20.557 -0.8382 -0.0767 1.3343 +25380TIP3 OH231531 3.697 8.546 22.233 0.0894 0.5935 -0.4464 +25380TIP3 H131532 3.635 8.593 22.178 1.2957 0.1397 -2.2652 +25380TIP3 H231533 3.783 8.576 22.204 0.8417 -1.4615 -0.5225 +25381TIP3 OH231534 0.355 4.299 20.262 0.0053 -0.3169 0.2652 +25381TIP3 H131535 0.310 4.238 20.203 -0.4276 2.0724 -2.0652 +25381TIP3 H231536 0.284 4.347 20.305 0.3488 -0.1905 0.6958 +25382TIP3 OH231537 0.916 6.175 13.060 -0.5073 -0.4044 -0.2519 +25382TIP3 H131538 0.944 6.242 13.123 -0.7560 -0.1560 -0.4032 +25382TIP3 H231539 0.870 6.110 13.114 -1.2726 0.1216 -0.2561 +25383TIP3 OH231540 1.590 8.281 1.402 0.2583 0.2868 -0.4661 +25383TIP3 H131541 1.509 8.282 1.453 0.3452 -0.5672 -0.3073 +25383TIP3 H231542 1.631 8.366 1.422 -0.8442 0.9589 -0.9684 +25384TIP3 OH231543 9.955 9.928 3.175 0.4299 0.8773 -0.5100 +25384TIP3 H131544 9.920 9.957 3.090 0.2214 -0.5280 -0.9339 +25384TIP3 H231545 9.877 9.913 3.228 0.3888 -0.8778 -0.9918 +25385TIP3 OH231546 8.918 6.527 0.162 -0.0373 0.2501 0.1247 +25385TIP3 H131547 8.897 6.614 0.129 -0.5387 0.8180 1.8362 +25385TIP3 H231548 8.936 6.475 0.084 -2.0564 1.2733 -1.0764 +25386TIP3 OH231549 8.285 1.918 3.138 0.4873 -0.6074 0.3264 +25386TIP3 H131550 8.365 1.879 3.174 -0.0325 -0.9277 1.1348 +25386TIP3 H231551 8.311 1.947 3.050 2.1692 1.4508 1.4071 +25387TIP3 OH231552 8.032 4.808 19.983 0.1358 0.7062 0.5855 +25387TIP3 H131553 8.119 4.810 20.022 -0.9238 0.9527 3.1987 +25387TIP3 H231554 8.047 4.794 19.890 2.9256 0.3375 1.0038 +25388TIP3 OH231555 7.663 10.319 21.399 -0.2411 0.2480 -0.2449 +25388TIP3 H131556 7.717 10.392 21.429 -1.6435 1.1774 0.1181 +25388TIP3 H231557 7.675 10.251 21.465 0.5099 0.4062 -0.2064 +25389TIP3 OH231558 5.944 9.107 20.899 -0.2074 -0.8978 -0.0885 +25389TIP3 H131559 5.861 9.145 20.870 0.0907 -0.5364 -0.4926 +25389TIP3 H231560 5.959 9.145 20.985 -0.7329 -1.3975 0.2297 +25390TIP3 OH231561 0.547 4.982 2.681 -0.5632 -0.0087 0.4139 +25390TIP3 H131562 0.613 4.963 2.747 0.6299 0.5781 -0.5643 +25390TIP3 H231563 0.596 5.018 2.607 -1.6470 -1.8578 -1.3307 +25391TIP3 OH231564 7.553 1.310 20.893 -0.0147 -0.2134 -0.8424 +25391TIP3 H131565 7.570 1.352 20.809 -1.1815 -2.8600 -2.5651 +25391TIP3 H231566 7.458 1.312 20.902 0.1495 2.8815 2.1659 +25392TIP3 OH231567 1.261 10.137 0.886 0.3851 0.3262 -0.0767 +25392TIP3 H131568 1.246 10.223 0.847 1.1048 1.3418 1.7248 +25392TIP3 H231569 1.233 10.148 0.977 -1.9093 -2.1108 -0.3761 +25393TIP3 OH231570 10.712 10.842 21.057 0.1907 -0.4931 0.2844 +25393TIP3 H131571 10.723 10.749 21.036 -0.6139 -0.2780 -1.2157 +25393TIP3 H231572 10.758 10.888 20.987 -0.2058 0.2451 0.4975 +25394TIP3 OH231573 10.819 4.352 22.727 0.1499 0.0614 -0.1191 +25394TIP3 H131574 10.789 4.301 22.652 -0.3158 -0.7718 0.6157 +25394TIP3 H231575 10.741 4.399 22.756 0.3716 0.5237 -0.2659 +25395TIP3 OH231576 0.295 8.268 22.310 -0.4078 -0.2071 0.2196 +25395TIP3 H131577 0.338 8.332 22.254 -0.4479 -1.0875 -0.8626 +25395TIP3 H231578 0.303 8.303 22.399 -1.6547 1.9609 -0.4674 +25396TIP3 OH231579 1.258 4.700 0.772 0.0942 0.3637 -0.4790 +25396TIP3 H131580 1.281 4.782 0.814 -0.0019 0.1576 -0.0152 +25396TIP3 H231581 1.275 4.633 0.838 -0.0269 0.0303 -0.7781 +25397TIP3 OH231582 4.295 10.036 23.231 -0.6558 0.7845 0.0700 +25397TIP3 H131583 4.252 10.112 23.272 -0.7508 0.4001 0.6943 +25397TIP3 H231584 4.313 9.977 23.304 -0.0433 0.4616 -0.3347 +25398TIP3 OH231585 7.976 10.209 16.603 0.0014 -0.1288 0.9221 +25398TIP3 H131586 7.953 10.272 16.672 -0.4467 -0.1797 0.8204 +25398TIP3 H231587 7.914 10.227 16.532 1.2250 0.7266 0.0321 +25399TIP3 OH231588 5.580 11.375 2.355 -0.0521 -0.4656 -0.1124 +25399TIP3 H131589 5.636 11.448 2.379 0.7471 -1.3049 0.6409 +25399TIP3 H231590 5.550 11.396 2.266 -1.4875 1.7539 0.7892 +25400TIP3 OH231591 9.879 6.121 13.262 0.4080 -0.1619 -0.0817 +25400TIP3 H131592 9.884 6.131 13.357 -1.5869 -1.9006 0.2754 +25400TIP3 H231593 9.932 6.193 13.227 0.3356 1.1351 2.3076 +25401TIP3 OH231594 8.179 6.279 23.272 -0.8609 0.6824 -0.1812 +25401TIP3 H131595 8.127 6.275 23.352 0.5682 -2.5244 0.7700 +25401TIP3 H231596 8.145 6.209 23.217 0.8635 0.0651 -0.5280 +25402TIP3 OH231597 4.692 8.616 20.413 -0.1867 -0.2622 0.3858 +25402TIP3 H131598 4.768 8.623 20.355 0.6226 -0.6344 1.3687 +25402TIP3 H231599 4.624 8.576 20.358 0.8458 -1.4961 -0.0745 +25403TIP3 OH231600 5.224 5.249 8.043 0.1237 0.2517 0.0468 +25403TIP3 H131601 5.256 5.194 7.971 -2.0226 0.3105 -1.0419 +25403TIP3 H231602 5.187 5.186 8.106 -1.1512 0.3247 -0.5891 +25404TIP3 OH231603 11.438 6.124 21.793 -0.0964 -0.0293 0.4502 +25404TIP3 H131604 11.496 6.184 21.746 1.6146 -2.3869 -0.6740 +25404TIP3 H231605 11.479 6.114 21.879 -0.0410 -0.0024 0.4268 +25405TIP3 OH231606 6.367 3.565 21.830 0.4606 0.1763 -0.6127 +25405TIP3 H131607 6.280 3.545 21.795 0.9817 -0.8069 -1.3826 +25405TIP3 H231608 6.385 3.494 21.892 0.5197 0.6488 -0.0765 +25406TIP3 OH231609 11.382 4.039 1.493 -0.7081 -0.4331 -0.0162 +25406TIP3 H131610 11.425 3.998 1.568 -0.4597 -0.9074 -0.4106 +25406TIP3 H231611 11.326 4.106 1.531 -0.8310 -0.8860 0.6173 +25407TIP3 OH231612 10.089 4.414 3.514 -0.2385 -0.1276 -0.0072 +25407TIP3 H131613 10.166 4.357 3.511 0.2310 0.5143 -0.4125 +25407TIP3 H231614 10.120 4.496 3.552 0.0889 1.2801 -3.0346 +25408TIP3 OH231615 9.078 9.856 0.813 0.4118 -0.0852 0.0315 +25408TIP3 H131616 9.058 9.763 0.802 2.1161 -0.4807 -0.0408 +25408TIP3 H231617 9.030 9.882 0.891 -2.4415 -0.2411 -1.5405 +25409TIP3 OH231618 2.272 6.978 2.981 -0.0933 0.2737 0.3025 +25409TIP3 H131619 2.188 6.941 2.952 -0.9431 1.4871 1.0782 +25409TIP3 H231620 2.257 7.000 3.073 0.6664 1.6303 0.1275 +25410TIP3 OH231621 6.776 8.736 20.856 0.4323 -0.2989 -0.7936 +25410TIP3 H131622 6.871 8.739 20.866 0.2632 1.6370 1.1171 +25410TIP3 H231623 6.751 8.647 20.880 1.6553 -0.3612 0.3426 +25411TIP3 OH231624 10.740 7.971 21.352 0.0244 0.3955 0.3276 +25411TIP3 H131625 10.816 7.946 21.301 0.9786 -0.7085 2.1867 +25411TIP3 H231626 10.706 8.049 21.308 -0.0098 -1.2085 -2.6945 +25412TIP3 OH231627 2.344 9.770 1.391 0.0532 -0.2298 -0.9075 +25412TIP3 H131628 2.383 9.819 1.319 -0.9676 -0.1999 -1.4589 +25412TIP3 H231629 2.252 9.762 1.367 -0.8158 1.6290 1.3754 +25413TIP3 OH231630 0.357 1.844 3.234 -0.3429 0.0015 0.2274 +25413TIP3 H131631 0.388 1.905 3.300 1.2356 -2.2637 1.7106 +25413TIP3 H231632 0.293 1.789 3.279 1.8939 -2.6026 0.4984 +25414TIP3 OH231633 6.032 4.733 22.517 -0.0113 -0.2377 0.5434 +25414TIP3 H131634 6.121 4.751 22.548 1.1310 -1.6429 -1.6421 +25414TIP3 H231635 6.022 4.788 22.439 -1.3594 0.4235 1.1536 +25415TIP3 OH231636 0.280 6.493 8.771 0.5856 0.1133 0.0792 +25415TIP3 H131637 0.334 6.416 8.751 0.0531 -0.5743 1.1775 +25415TIP3 H231638 0.201 6.480 8.719 0.2154 -0.4501 0.7510 +25416TIP3 OH231639 8.481 2.579 21.794 0.3323 -0.5278 0.2822 +25416TIP3 H131640 8.480 2.674 21.783 -0.6837 -0.4558 0.8095 +25416TIP3 H231641 8.391 2.552 21.777 0.6323 -1.4101 0.0412 +25417TIP3 OH231642 11.703 11.636 23.363 -0.4367 0.3671 0.2877 +25417TIP3 H131643 11.702 11.631 23.267 -0.6544 1.2611 0.2319 +25417TIP3 H231644 11.625 11.588 23.391 0.6058 -1.4824 0.1182 +25418TIP3 OH231645 4.724 3.017 19.211 0.0248 0.6146 -1.1972 +25418TIP3 H131646 4.745 3.076 19.284 0.7297 -2.2330 1.1182 +25418TIP3 H231647 4.800 3.023 19.153 0.8117 0.8656 -0.1786 +25419TIP3 OH231648 1.229 8.576 23.111 -0.3892 -0.4318 -0.3721 +25419TIP3 H131649 1.317 8.611 23.097 0.8691 -3.6054 -1.3280 +25419TIP3 H231650 1.174 8.653 23.127 2.4650 1.6857 -0.1115 +25420TIP3 OH231651 7.614 4.563 12.496 0.3675 -0.0505 0.2085 +25420TIP3 H131652 7.681 4.605 12.550 0.5879 -0.5671 0.3409 +25420TIP3 H231653 7.608 4.619 12.419 2.0672 -0.8160 -0.5314 +25421TIP3 OH231654 6.969 0.933 20.784 -0.1037 -0.2048 -0.1924 +25421TIP3 H131655 6.956 0.942 20.879 -0.4578 0.1646 -0.2733 +25421TIP3 H231656 7.008 1.016 20.757 -3.0301 1.0878 -0.8756 +25422TIP3 OH231657 9.387 3.962 2.483 -0.6588 -0.5980 0.0688 +25422TIP3 H131658 9.406 4.008 2.565 -0.5157 -2.2177 0.9750 +25422TIP3 H231659 9.291 3.964 2.477 -0.6576 -0.2277 0.1126 +25423TIP3 OH231660 8.212 9.194 0.347 0.2130 -0.8015 0.1712 +25423TIP3 H131661 8.147 9.140 0.301 0.8649 -0.8788 -0.6893 +25423TIP3 H231662 8.263 9.235 0.277 -0.0742 0.7021 0.8229 +25424TIP3 OH231663 11.586 7.299 2.055 0.0729 -0.0732 0.1633 +25424TIP3 H131664 11.619 7.361 2.120 -1.2988 1.6947 -0.7366 +25424TIP3 H231665 11.612 7.337 1.971 -0.1623 -1.1332 -0.4054 +25425TIP3 OH231666 11.286 9.183 4.083 -0.3221 -0.4604 -0.5159 +25425TIP3 H131667 11.342 9.214 4.155 -0.8394 -0.0230 -0.2931 +25425TIP3 H231668 11.209 9.148 4.127 -0.4749 -0.5381 -0.8462 +25426TIP3 OH231669 7.907 8.489 1.145 -0.5038 -0.1161 -0.0974 +25426TIP3 H131670 7.996 8.490 1.180 0.4957 -2.0363 -2.2881 +25426TIP3 H231671 7.890 8.580 1.121 1.4101 0.1320 -0.7446 +25427TIP3 OH231672 0.748 5.325 1.743 0.0585 0.1769 0.6578 +25427TIP3 H131673 0.811 5.378 1.792 -0.0626 1.5281 -0.5873 +25427TIP3 H231674 0.732 5.249 1.799 1.5226 0.6189 1.7410 +25428TIP3 OH231675 11.030 3.731 9.494 -0.1421 0.0260 0.2796 +25428TIP3 H131676 11.042 3.717 9.588 1.7235 -1.2712 -0.0770 +25428TIP3 H231677 11.073 3.655 9.454 -1.7092 0.0686 -1.6092 +25429TIP3 OH231678 9.710 7.426 22.048 0.0611 -0.0639 0.0960 +25429TIP3 H131679 9.714 7.431 22.144 -0.5040 0.2792 0.1051 +25429TIP3 H231680 9.629 7.472 22.025 -0.4620 -1.2287 -0.4644 +25430TIP3 OH231681 6.768 10.130 2.849 0.2350 0.5445 -0.7062 +25430TIP3 H131682 6.780 10.036 2.832 -0.9050 0.6862 -2.6266 +25430TIP3 H231683 6.746 10.167 2.763 -0.3230 2.4072 0.1871 +25431TIP3 OH231684 10.826 2.040 0.979 0.2377 0.2526 0.4947 +25431TIP3 H131685 10.757 2.025 0.915 -0.6313 1.5885 1.0621 +25431TIP3 H231686 10.809 2.129 1.011 -0.0835 -0.7341 3.3919 +25432TIP3 OH231687 5.928 10.162 22.693 -0.2045 -0.0855 0.3980 +25432TIP3 H131688 5.982 10.118 22.627 0.4867 1.0085 0.2000 +25432TIP3 H231689 5.844 10.116 22.690 0.0652 -0.5406 -0.7239 +25433TIP3 OH231690 11.612 2.281 14.153 -0.0790 0.2414 0.4558 +25433TIP3 H131691 11.654 2.353 14.105 -0.7779 0.2463 -0.1656 +25433TIP3 H231692 11.653 2.203 14.117 0.1747 0.2967 0.6242 +25434TIP3 OH231693 2.412 0.614 20.039 0.1093 0.4408 0.0664 +25434TIP3 H131694 2.328 0.639 20.077 0.4536 2.4266 -0.3662 +25434TIP3 H231695 2.422 0.671 19.963 1.9957 0.4978 0.3112 +25435TIP3 OH231696 4.854 1.538 2.564 -0.0414 -0.3617 -0.2304 +25435TIP3 H131697 4.857 1.450 2.527 -0.2966 -0.6608 0.4493 +25435TIP3 H231698 4.856 1.524 2.659 -2.3123 0.2607 -0.0439 +25436TIP3 OH231699 6.721 9.421 3.884 0.2889 0.0284 0.0446 +25436TIP3 H131700 6.652 9.476 3.922 -0.1533 0.3777 -1.1995 +25436TIP3 H231701 6.750 9.470 3.807 0.3557 -1.1743 -0.7122 +25437TIP3 OH231702 4.212 10.501 8.948 0.9199 -0.3608 -0.0091 +25437TIP3 H131703 4.232 10.500 9.042 -0.5248 -0.3908 0.3126 +25437TIP3 H231704 4.117 10.511 8.943 1.0887 0.8484 -1.5007 +25438TIP3 OH231705 4.574 0.364 2.443 0.3255 0.6506 -0.6534 +25438TIP3 H131706 4.529 0.325 2.369 -1.9009 -1.9423 1.8164 +25438TIP3 H231707 4.512 0.429 2.478 0.3275 0.1907 0.2456 +25439TIP3 OH231708 4.678 7.642 11.826 -0.4854 -0.2614 0.3678 +25439TIP3 H131709 4.738 7.702 11.871 0.0488 -0.5590 0.0559 +25439TIP3 H231710 4.687 7.559 11.873 0.0997 -0.5840 -0.2943 +25440TIP3 OH231711 0.350 7.420 19.596 -0.5523 -0.4364 -0.2413 +25440TIP3 H131712 0.367 7.331 19.628 -1.1960 -0.2055 0.7873 +25440TIP3 H231713 0.436 7.456 19.577 -0.3012 -1.3916 -1.0003 +25441TIP3 OH231714 7.912 6.454 1.191 0.5138 -0.4489 -0.2055 +25441TIP3 H131715 7.947 6.446 1.102 0.8085 -1.2041 -0.0364 +25441TIP3 H231716 7.908 6.364 1.222 -0.4166 -0.2578 0.2387 +25442TIP3 OH231717 6.027 1.303 23.479 0.2375 -0.3918 0.2235 +25442TIP3 H131718 5.940 1.302 23.519 0.4893 -0.5444 0.7821 +25442TIP3 H231719 6.060 1.215 23.493 -0.2878 -0.9429 -1.7454 +25443TIP3 OH231720 1.372 10.486 1.610 0.0969 -0.3120 -0.2359 +25443TIP3 H131721 1.303 10.507 1.547 -0.9937 1.0395 1.3087 +25443TIP3 H231722 1.349 10.536 1.688 3.2309 0.7729 0.1369 +25444TIP3 OH231723 4.873 7.695 2.936 0.0780 -0.1453 0.0450 +25444TIP3 H131724 4.934 7.763 2.908 1.5847 -1.0583 0.9441 +25444TIP3 H231725 4.786 7.735 2.927 0.7120 0.8765 -2.1479 +25445TIP3 OH231726 7.834 3.330 2.833 0.0576 -0.0575 -0.7701 +25445TIP3 H131727 7.876 3.303 2.751 1.9208 -0.8506 0.3990 +25445TIP3 H231728 7.785 3.253 2.861 0.7232 -0.3391 -0.3504 +25446TIP3 OH231729 0.748 0.002 9.542 0.2623 0.2614 0.4029 +25446TIP3 H131730 0.715 0.083 9.580 0.8022 0.4789 0.4178 +25446TIP3 H231731 0.843 0.012 9.543 0.4089 -0.9975 1.8073 +25447TIP3 OH231732 5.627 0.027 0.818 0.3714 -0.6993 -0.1449 +25447TIP3 H131733 5.567 0.097 0.843 0.4570 -0.9736 0.8623 +25447TIP3 H231734 5.613 -0.042 0.883 -0.4637 -2.0799 -1.7089 +25448TIP3 OH231735 7.346 7.719 14.748 -0.2505 0.0663 -0.8778 +25448TIP3 H131736 7.399 7.766 14.812 -2.1065 0.5876 0.3524 +25448TIP3 H231737 7.263 7.767 14.745 -0.9777 -1.1832 -2.1062 +25449TIP3 OH231738 5.992 3.662 -0.017 -0.4276 -0.1542 -0.1595 +25449TIP3 H131739 5.956 3.581 -0.052 -0.3350 0.4640 -1.7617 +25449TIP3 H231740 6.001 3.645 0.077 -0.0456 -2.1342 -0.4951 +25450TIP3 OH231741 11.462 8.981 22.525 -0.3563 -0.5668 0.6085 +25450TIP3 H131742 11.399 9.047 22.495 1.0500 0.6449 0.2657 +25450TIP3 H231743 11.480 8.929 22.447 0.7946 0.5251 0.1282 +25451TIP3 OH231744 2.247 11.219 0.797 -0.4543 0.2120 -0.2725 +25451TIP3 H131745 2.167 11.183 0.758 -0.6462 1.3956 -0.9998 +25451TIP3 H231746 2.318 11.175 0.751 -0.6718 -0.7093 0.2459 +25452TIP3 OH231747 11.608 6.820 0.140 0.3412 -0.7103 -0.1441 +25452TIP3 H131748 11.619 6.771 0.058 0.0767 -0.8290 -0.1075 +25452TIP3 H231749 11.686 6.876 0.144 -0.1688 0.0920 -1.0171 +25453TIP3 OH231750 3.389 9.511 0.743 0.2158 -0.0939 0.2686 +25453TIP3 H131751 3.361 9.600 0.766 -0.3763 -0.2434 0.1319 +25453TIP3 H231752 3.438 9.522 0.662 -1.5055 -0.1123 -0.8241 +25454TIP3 OH231753 0.134 1.694 2.039 0.0552 -0.3439 -0.3449 +25454TIP3 H131754 0.077 1.619 2.056 -1.1815 0.5798 -0.3224 +25454TIP3 H231755 0.089 1.744 1.971 1.8366 -0.6449 -1.8167 +25455TIP3 OH231756 4.249 10.465 1.062 -0.4456 -0.0619 0.4506 +25455TIP3 H131757 4.252 10.539 1.002 0.0224 0.4863 1.1348 +25455TIP3 H231758 4.317 10.405 1.029 -1.7019 -0.8160 -0.8699 +25456TIP3 OH231759 8.350 8.617 0.913 0.4429 0.0428 0.6230 +25456TIP3 H131760 8.437 8.657 0.904 0.7624 -0.9373 -0.8479 +25456TIP3 H231761 8.324 8.594 0.824 0.1093 -2.6765 1.3334 +25457TIP3 OH231762 10.431 1.952 22.087 -0.2459 0.3709 -0.0427 +25457TIP3 H131763 10.523 1.938 22.109 -0.4213 1.4362 1.5897 +25457TIP3 H231764 10.395 1.864 22.075 0.9988 -0.0496 -0.8512 +25458TIP3 OH231765 8.549 0.415 20.908 -0.2922 0.9700 0.0154 +25458TIP3 H131766 8.484 0.479 20.880 1.3015 1.7567 -2.1293 +25458TIP3 H231767 8.509 0.330 20.887 -1.1639 1.3638 0.0195 +25459TIP3 OH231768 0.571 10.865 2.214 0.1210 0.0368 0.4716 +25459TIP3 H131769 0.605 10.778 2.235 -1.2347 -0.5906 0.2251 +25459TIP3 H231770 0.486 10.847 2.173 -1.1979 1.5480 2.3873 +25460TIP3 OH231771 10.798 2.086 20.459 0.3458 -0.0674 0.0071 +25460TIP3 H131772 10.734 2.058 20.393 -0.8849 0.4327 0.9383 +25460TIP3 H231773 10.761 2.055 20.542 2.0388 -0.9983 0.4506 +25461TIP3 OH231774 0.018 2.218 13.353 0.4422 -0.4336 0.2739 +25461TIP3 H131775 -0.027 2.141 13.389 2.2492 -1.9777 -0.5851 +25461TIP3 H231776 0.045 2.191 13.265 -1.6621 2.3758 -1.3759 +25462TIP3 OH231777 7.489 2.451 12.552 -0.3386 -0.4882 -0.8478 +25462TIP3 H131778 7.443 2.479 12.473 -1.0961 -0.2126 -0.3195 +25462TIP3 H231779 7.466 2.359 12.562 -0.9744 -0.2986 -0.4680 +25463TIP3 OH231780 11.306 7.147 2.151 -0.5141 0.4061 -0.5464 +25463TIP3 H131781 11.346 7.103 2.076 0.3628 -1.2961 0.8849 +25463TIP3 H231782 11.368 7.215 2.175 -0.3419 0.3202 -0.7452 +25464TIP3 OH231783 7.765 11.567 4.593 0.2688 0.4634 0.5200 +25464TIP3 H131784 7.765 11.502 4.523 0.0711 -0.9877 1.7894 +25464TIP3 H231785 7.683 11.615 4.581 -0.0117 -0.1207 0.0625 +25465TIP3 OH231786 2.762 6.381 2.501 0.4712 -0.4237 -0.2001 +25465TIP3 H131787 2.810 6.446 2.450 1.0526 -0.8065 -0.1542 +25465TIP3 H231788 2.713 6.433 2.565 -0.5936 0.0852 -1.3891 +25466TIP3 OH231789 10.277 2.151 1.706 0.1279 0.6228 0.3326 +25466TIP3 H131790 10.246 2.087 1.642 1.0639 0.7457 -0.2552 +25466TIP3 H231791 10.350 2.107 1.750 -0.4580 0.5658 1.2845 +25467TIP3 OH231792 6.831 9.658 2.995 0.0703 0.3288 0.0372 +25467TIP3 H131793 6.830 9.649 3.091 -0.7644 0.1852 0.0146 +25467TIP3 H231794 6.822 9.569 2.962 2.0097 0.1755 -0.1990 +25468TIP3 OH231795 10.110 2.338 19.744 0.2000 -0.5119 0.7407 +25468TIP3 H131796 10.057 2.267 19.706 -0.3844 0.2230 0.1670 +25468TIP3 H231797 10.049 2.389 19.796 0.3453 0.3107 0.1268 +25469TIP3 OH231798 2.853 3.362 2.420 -0.3968 -0.6918 0.0307 +25469TIP3 H131799 2.906 3.294 2.378 0.2096 -0.5700 0.5867 +25469TIP3 H231800 2.894 3.444 2.395 -2.2741 -0.3642 -2.2680 +25470TIP3 OH231801 4.221 6.238 2.857 0.1513 -0.1981 -0.4992 +25470TIP3 H131802 4.155 6.306 2.847 0.1150 0.1792 1.7473 +25470TIP3 H231803 4.241 6.238 2.951 1.7807 -1.7673 -0.7938 +25471TIP3 OH231804 3.242 2.998 21.566 -0.1726 -0.4045 0.5351 +25471TIP3 H131805 3.305 3.070 21.566 -0.2880 -0.3033 0.0405 +25471TIP3 H231806 3.159 3.038 21.539 -0.4503 -0.5392 1.1668 +25472TIP3 OH231807 11.095 10.727 11.947 0.3237 0.1460 0.0790 +25472TIP3 H131808 11.122 10.684 11.866 -3.5012 1.0646 -1.9235 +25472TIP3 H231809 11.142 10.811 11.947 0.5687 0.0180 -1.0752 +25473TIP3 OH231810 7.311 6.471 3.708 0.7193 0.6111 -0.1425 +25473TIP3 H131811 7.274 6.397 3.660 -0.7185 1.6927 -0.7975 +25473TIP3 H231812 7.374 6.510 3.647 0.4250 0.7579 -0.3566 +25474TIP3 OH231813 8.840 8.368 3.450 0.1726 0.3582 0.4746 +25474TIP3 H131814 8.924 8.379 3.405 -0.5341 1.0808 -0.7158 +25474TIP3 H231815 8.818 8.275 3.436 0.1225 0.4919 -0.4259 +25475TIP3 OH231816 11.138 8.104 22.966 -0.3980 0.0713 0.0922 +25475TIP3 H131817 11.229 8.103 22.994 -0.0828 0.1593 -0.8995 +25475TIP3 H231818 11.101 8.023 23.003 0.0337 0.1217 0.6380 +25476TIP3 OH231819 1.486 1.883 22.597 0.3367 0.2737 -0.7823 +25476TIP3 H131820 1.401 1.845 22.577 0.5076 0.6736 -2.3816 +25476TIP3 H231821 1.522 1.826 22.665 -0.2411 -1.2620 -1.7153 +25477TIP3 OH231822 0.549 0.456 2.633 0.2678 -0.2256 -0.1753 +25477TIP3 H131823 0.556 0.496 2.547 1.0576 -0.2850 -0.1439 +25477TIP3 H231824 0.621 0.393 2.637 -1.5073 -2.4108 -0.6084 +25478TIP3 OH231825 6.918 2.326 21.706 0.1465 -0.0966 -0.3876 +25478TIP3 H131826 6.941 2.239 21.740 0.5841 -0.5305 -1.7288 +25478TIP3 H231827 6.972 2.387 21.758 1.3735 -0.7940 -0.8070 +25479TIP3 OH231828 2.154 1.614 22.082 -0.0104 0.3551 -0.4658 +25479TIP3 H131829 2.167 1.531 22.034 -0.1036 0.5721 -0.8747 +25479TIP3 H231830 2.083 1.595 22.143 -0.0326 0.1291 -0.5597 +25480TIP3 OH231831 2.456 11.434 11.076 -0.2363 0.4253 -0.0644 +25480TIP3 H131832 2.512 11.432 11.154 -1.6273 -1.8772 0.9821 +25480TIP3 H231833 2.367 11.424 11.110 -0.8791 -0.8074 -1.9510 +25481TIP3 OH231834 9.302 3.592 21.512 0.4452 -0.0149 0.3659 +25481TIP3 H131835 9.227 3.562 21.563 -0.0343 -0.5233 -0.5988 +25481TIP3 H231836 9.318 3.681 21.542 0.2617 -0.3469 1.4762 +25482TIP3 OH231837 8.740 8.451 0.646 0.2669 -0.5752 0.1259 +25482TIP3 H131838 8.738 8.362 0.613 -0.6739 -0.5815 0.1855 +25482TIP3 H231839 8.746 8.442 0.741 -0.5996 -0.5829 0.1819 +25483TIP3 OH231840 5.433 2.131 3.157 -0.2816 -1.1672 0.3779 +25483TIP3 H131841 5.372 2.122 3.231 0.6057 -1.3519 1.1126 +25483TIP3 H231842 5.516 2.156 3.198 -0.3200 1.1091 -0.7790 +25484TIP3 OH231843 8.331 9.326 11.670 -0.1354 0.1241 0.7305 +25484TIP3 H131844 8.401 9.347 11.609 -1.3186 -0.7571 -0.9968 +25484TIP3 H231845 8.362 9.359 11.755 3.1436 -1.7682 0.4233 +25485TIP3 OH231846 9.795 1.850 20.145 0.3774 -0.0184 -0.4292 +25485TIP3 H131847 9.742 1.814 20.216 -0.4155 2.2426 0.2167 +25485TIP3 H231848 9.861 1.783 20.128 -1.1604 -1.8507 0.4399 +25486TIP3 OH231849 2.424 2.606 1.470 -0.3415 0.3868 0.0346 +25486TIP3 H131850 2.351 2.616 1.531 1.2277 1.8669 1.7936 +25486TIP3 H231851 2.444 2.512 1.473 -2.3771 -0.1482 -0.8599 +25487TIP3 OH231852 4.685 3.743 21.254 0.0704 -0.2693 0.2126 +25487TIP3 H131853 4.721 3.791 21.328 0.2875 1.7924 -1.1372 +25487TIP3 H231854 4.596 3.776 21.245 -0.3521 -1.3632 0.2399 +25488TIP3 OH231855 10.008 2.847 2.431 0.2200 -0.1776 -0.0109 +25488TIP3 H131856 9.976 2.904 2.501 -1.0966 0.1085 -0.8111 +25488TIP3 H231857 9.932 2.833 2.375 0.9939 -1.2268 -0.8421 +25489TIP3 OH231858 3.735 3.253 2.028 -0.0748 0.0561 0.2299 +25489TIP3 H131859 3.777 3.198 2.094 -0.8035 0.1128 0.7436 +25489TIP3 H231860 3.756 3.210 1.945 3.0097 1.3249 0.1908 +25490TIP3 OH231861 9.379 5.947 0.956 0.2132 -0.3559 -0.4783 +25490TIP3 H131862 9.392 5.859 0.920 -1.4158 -0.7499 -0.1717 +25490TIP3 H231863 9.406 5.939 1.047 0.6376 -0.3700 -0.6008 +25491TIP3 OH231864 6.754 0.852 19.971 0.1230 -0.9698 0.2533 +25491TIP3 H131865 6.844 0.865 19.999 -0.0762 -0.7078 0.7878 +25491TIP3 H231866 6.739 0.921 19.906 -0.2754 0.2430 1.5637 +25492TIP3 OH231867 7.231 8.726 21.753 -0.4944 0.3975 0.2079 +25492TIP3 H131868 7.220 8.651 21.695 -0.2478 -0.1702 0.8707 +25492TIP3 H231869 7.315 8.710 21.797 -1.1155 0.3139 1.4076 +25493TIP3 OH231870 11.116 6.574 2.014 -0.3287 0.2289 -0.1671 +25493TIP3 H131871 11.078 6.508 2.071 -0.6631 1.3056 0.8982 +25493TIP3 H231872 11.057 6.577 1.938 -0.0948 -0.9401 -0.4122 +25494TIP3 OH231873 2.580 8.335 0.515 0.3518 0.4493 -0.9536 +25494TIP3 H131874 2.513 8.321 0.583 -0.3528 0.9598 -1.5290 +25494TIP3 H231875 2.645 8.392 0.557 -0.5658 1.5568 -0.9915 +25495TIP3 OH231876 6.057 4.572 23.217 0.1494 0.0298 0.8171 +25495TIP3 H131877 5.991 4.578 23.286 -0.0934 1.3078 0.5028 +25495TIP3 H231878 6.020 4.510 23.153 -0.6435 0.5484 0.7635 +25496TIP3 OH231879 10.394 3.988 21.395 -0.0074 0.2132 -0.8821 +25496TIP3 H131880 10.354 3.983 21.482 0.9406 -1.0970 -0.4984 +25496TIP3 H231881 10.320 3.979 21.335 -0.5528 0.0718 -0.2020 +25497TIP3 OH231882 10.386 6.499 21.609 0.1163 0.3623 0.0182 +25497TIP3 H131883 10.478 6.525 21.606 -0.5758 3.5709 1.8854 +25497TIP3 H231884 10.372 6.472 21.701 -1.0579 1.0604 0.0598 +25498TIP3 OH231885 6.462 1.865 3.382 -0.4356 0.3719 0.0531 +25498TIP3 H131886 6.433 1.915 3.459 0.1487 0.9289 -0.0848 +25498TIP3 H231887 6.517 1.925 3.333 0.8786 -0.6204 0.2458 +25499TIP3 OH231888 8.185 9.865 20.732 -0.0828 0.8571 0.0593 +25499TIP3 H131889 8.163 9.897 20.820 -0.2539 0.7130 0.0690 +25499TIP3 H231890 8.108 9.815 20.705 1.4876 -2.6391 1.4750 +25500TIP3 OH231891 1.596 1.511 7.974 0.7741 -0.1793 -0.4082 +25500TIP3 H131892 1.645 1.592 7.958 -0.5873 0.8665 0.4022 +25500TIP3 H231893 1.516 1.541 8.019 1.4975 -2.2349 2.5687 +25501TIP3 OH231894 9.567 0.070 22.835 0.3547 -0.6709 0.0886 +25501TIP3 H131895 9.608 0.137 22.889 -0.7892 -0.8992 1.3074 +25501TIP3 H231896 9.500 0.117 22.785 0.6671 -0.6429 -0.3048 +25502TIP3 OH231897 8.916 4.055 13.891 0.6936 0.6174 -0.0605 +25502TIP3 H131898 8.845 3.991 13.889 1.1479 0.0874 0.3348 +25502TIP3 H231899 8.958 4.047 13.805 -1.1044 2.5619 -1.2032 +25503TIP3 OH231900 10.455 8.314 3.900 0.4160 -0.6188 -0.4624 +25503TIP3 H131901 10.366 8.307 3.867 0.3184 0.9752 -0.6032 +25503TIP3 H231902 10.452 8.387 3.962 1.7364 -0.2142 -0.8476 +25504TIP3 OH231903 8.534 10.475 21.237 -0.1042 -0.0808 0.3985 +25504TIP3 H131904 8.579 10.477 21.322 1.2595 -1.6704 -0.2303 +25504TIP3 H231905 8.499 10.386 21.231 -1.6332 0.5137 -0.0368 +25505TIP3 OH231906 8.701 10.447 8.794 -0.2413 -0.4159 0.0328 +25505TIP3 H131907 8.778 10.393 8.776 -0.7778 -0.7536 -1.3846 +25505TIP3 H231908 8.627 10.393 8.769 -0.8150 0.8266 -1.0869 +25506TIP3 OH231909 5.680 0.381 1.059 0.1745 -0.5912 -0.3445 +25506TIP3 H131910 5.590 0.358 1.039 1.0325 -2.5131 -2.4111 +25506TIP3 H231911 5.706 0.440 0.989 -0.1396 2.0990 1.6305 +25507TIP3 OH231912 10.903 2.845 3.003 -0.3084 0.0409 0.3147 +25507TIP3 H131913 10.896 2.923 3.058 -0.7355 -0.9090 1.6624 +25507TIP3 H231914 10.982 2.801 3.033 0.0096 0.0079 -0.5317 +25508TIP3 OH231915 9.266 7.767 21.855 -0.8234 -0.1433 0.6947 +25508TIP3 H131916 9.207 7.790 21.784 -0.8593 0.0317 0.7789 +25508TIP3 H231917 9.320 7.845 21.866 0.0028 -0.6058 0.0451 +25509TIP3 OH231918 7.862 6.317 2.249 0.0593 0.1735 -0.1716 +25509TIP3 H131919 7.818 6.255 2.307 1.8907 -0.7654 0.3244 +25509TIP3 H231920 7.919 6.368 2.306 0.9681 0.0902 -0.9669 +25510TIP3 OH231921 3.768 8.795 1.124 -0.2878 0.2850 0.7608 +25510TIP3 H131922 3.835 8.740 1.166 -1.1664 -1.0364 0.5175 +25510TIP3 H231923 3.769 8.768 1.032 -1.4767 -0.1326 0.8470 +25511TIP3 OH231924 6.055 0.486 17.674 0.5314 -0.0089 0.1930 +25511TIP3 H131925 6.040 0.478 17.579 0.6236 1.0789 0.0651 +25511TIP3 H231926 5.980 0.537 17.705 0.8133 0.1589 0.5991 +25512TIP3 OH231927 3.822 10.038 19.618 -0.6783 0.3751 -0.0532 +25512TIP3 H131928 3.784 10.082 19.695 -0.2265 -1.0275 1.0068 +25512TIP3 H231929 3.913 10.067 19.616 -0.3913 -0.4405 0.6220 +25513TIP3 OH231930 10.762 9.646 16.299 -0.1326 0.4105 0.4950 +25513TIP3 H131931 10.674 9.626 16.265 0.2721 -0.5964 -0.0093 +25513TIP3 H231932 10.778 9.736 16.271 -0.7009 0.3448 -0.0764 +25514TIP3 OH231933 4.226 4.573 0.648 0.6521 -0.1994 0.5174 +25514TIP3 H131934 4.192 4.650 0.693 0.5225 -0.4198 0.7976 +25514TIP3 H231935 4.320 4.587 0.644 0.4076 1.2916 -1.8697 +25515TIP3 OH231936 0.978 1.362 1.066 -0.2075 0.0351 -0.2928 +25515TIP3 H131937 1.060 1.384 1.021 -0.1104 -0.4972 -0.3850 +25515TIP3 H231938 0.980 1.415 1.146 0.5234 -0.4192 0.0092 +25516TIP3 OH231939 4.270 11.315 3.062 0.1579 0.1760 0.4027 +25516TIP3 H131940 4.211 11.362 3.121 -0.6615 0.4256 -0.5888 +25516TIP3 H231941 4.222 11.310 2.979 1.8891 1.2104 -0.7236 +25517TIP3 OH231942 10.073 3.347 20.133 -0.0203 -0.0610 0.1686 +25517TIP3 H131943 10.012 3.292 20.085 -0.3625 1.9360 -1.8826 +25517TIP3 H231944 10.155 3.299 20.131 -0.6635 -1.1932 -0.1507 +25518TIP3 OH231945 5.178 6.441 10.628 -0.0096 -0.3309 0.3320 +25518TIP3 H131946 5.130 6.441 10.545 0.6933 0.0071 -0.0905 +25518TIP3 H231947 5.256 6.493 10.610 1.1741 -1.9290 0.6224 +25519TIP3 OH231948 11.321 1.796 21.193 -0.4695 -0.0189 0.8050 +25519TIP3 H131949 11.316 1.780 21.099 -0.2966 0.6832 0.6744 +25519TIP3 H231950 11.260 1.869 21.208 -0.6059 -0.2218 1.2586 +25520TIP3 OH231951 4.798 8.082 4.784 0.7840 -0.2684 -0.5243 +25520TIP3 H131952 4.855 8.031 4.842 1.0338 -1.2666 -1.6153 +25520TIP3 H231953 4.763 8.151 4.840 -0.8477 -2.5433 1.4181 +25521TIP3 OH231954 11.441 1.044 22.357 0.3711 0.0243 -0.5121 +25521TIP3 H131955 11.362 0.994 22.339 1.3691 -1.3193 -1.3275 +25521TIP3 H231956 11.494 1.035 22.278 1.3663 0.8496 0.0419 +25522TIP3 OH231957 5.141 9.087 15.211 -0.7169 0.0554 -0.0687 +25522TIP3 H131958 5.148 8.992 15.221 -0.9737 0.1030 0.6178 +25522TIP3 H231959 5.091 9.099 15.130 -0.6925 -0.3937 -0.1529 +25523TIP3 OH231960 11.308 3.777 2.105 -0.5221 0.3258 0.0787 +25523TIP3 H131961 11.252 3.849 2.135 0.0775 0.6374 0.4622 +25523TIP3 H231962 11.323 3.795 2.012 -1.6791 -0.1750 -0.2179 +25524TIP3 OH231963 6.992 8.398 13.488 -0.2280 -0.0014 -0.2611 +25524TIP3 H131964 7.074 8.446 13.504 0.2823 -1.3147 1.4049 +25524TIP3 H231965 7.001 8.364 13.399 2.1968 -2.1017 0.6557 +25525TIP3 OH231966 0.647 1.284 2.533 0.3724 -0.3126 0.1919 +25525TIP3 H131967 0.571 1.340 2.523 0.1817 -0.6120 -0.0408 +25525TIP3 H231968 0.611 1.195 2.538 0.6929 -0.4410 0.2595 +25526TIP3 OH231969 3.434 9.998 1.075 0.0013 0.3498 0.6888 +25526TIP3 H131970 3.518 9.952 1.084 0.5251 1.1730 0.1624 +25526TIP3 H231971 3.441 10.071 1.138 0.2180 1.1674 -0.2596 +25527TIP3 OH231972 5.348 5.694 19.553 -0.0575 -0.3780 -0.0067 +25527TIP3 H131973 5.362 5.747 19.631 0.9976 -1.8256 0.8403 +25527TIP3 H231974 5.360 5.755 19.480 -3.0233 1.4851 0.8745 +25528TIP3 OH231975 2.877 9.224 22.204 0.2851 -0.0459 0.0214 +25528TIP3 H131976 2.865 9.313 22.170 -1.1937 -0.2199 0.0365 +25528TIP3 H231977 2.934 9.235 22.280 0.7617 0.7827 -0.4434 +25529TIP3 OH231978 0.468 10.801 4.364 -0.1709 -0.5885 0.1930 +25529TIP3 H131979 0.501 10.712 4.352 2.9928 0.7867 -2.9042 +25529TIP3 H231980 0.540 10.849 4.405 -1.1802 0.9580 0.2635 +25530TIP3 OH231981 6.958 4.648 2.606 -0.5053 0.5318 -0.8487 +25530TIP3 H131982 7.038 4.697 2.624 0.5576 -1.5794 0.6413 +25530TIP3 H231983 6.901 4.710 2.560 0.7320 3.1014 0.8662 +25531TIP3 OH231984 2.324 7.782 13.472 0.0958 0.0361 -0.6443 +25531TIP3 H131985 2.407 7.785 13.519 -0.5207 -0.9199 0.5529 +25531TIP3 H231986 2.259 7.760 13.538 -1.3174 1.8660 -1.3397 +25532TIP3 OH231987 6.136 11.528 22.610 -0.0905 0.3702 0.1631 +25532TIP3 H131988 6.087 11.455 22.572 0.3362 0.8580 -1.4178 +25532TIP3 H231989 6.091 11.606 22.578 1.3033 0.8219 -0.8194 +25533TIP3 OH231990 10.938 11.078 15.979 0.7648 -0.4142 0.0087 +25533TIP3 H131991 10.947 11.151 16.040 0.0012 1.7432 -2.2441 +25533TIP3 H231992 10.844 11.066 15.970 0.8894 -2.0437 0.7090 +25534TIP3 OH231993 1.823 1.149 22.461 -0.2947 0.0565 0.2301 +25534TIP3 H131994 1.739 1.129 22.420 -0.3467 3.3757 -1.6656 +25534TIP3 H231995 1.885 1.152 22.388 1.1001 -0.5100 1.3496 +25535TIP3 OH231996 2.151 6.431 0.413 0.0734 0.7246 -0.3488 +25535TIP3 H131997 2.200 6.350 0.397 -1.3717 -0.4396 0.7880 +25535TIP3 H231998 2.162 6.481 0.332 1.3863 -0.3930 -0.9193 +25536TIP3 OH231999 4.215 4.244 4.199 0.5465 0.3416 -0.6822 +25536TIP3 H132000 4.129 4.279 4.220 -0.4759 -1.7029 -1.1461 +25536TIP3 H232001 4.277 4.301 4.245 -1.0629 1.6499 -0.0519 +25537TIP3 OH232002 3.502 1.940 22.550 -0.0465 0.6991 -0.1826 +25537TIP3 H132003 3.450 2.020 22.558 0.4849 1.1457 -1.0263 +25537TIP3 H232004 3.491 1.895 22.634 0.8679 2.3860 0.8846 +25538TIP3 OH232005 1.369 10.183 2.163 0.3504 0.2927 0.0469 +25538TIP3 H132006 1.447 10.190 2.107 1.3086 0.6526 1.3936 +25538TIP3 H232007 1.389 10.112 2.224 -1.1238 -0.8269 -0.6943 +25539TIP3 OH232008 9.360 8.231 1.902 -0.0270 0.1586 0.6502 +25539TIP3 H132009 9.308 8.296 1.950 0.4483 0.5959 0.5822 +25539TIP3 H232010 9.295 8.167 1.871 -1.0021 2.1439 -1.8349 +25540TIP3 OH232011 11.358 9.161 22.369 0.0552 -0.0175 -0.2067 +25540TIP3 H132012 11.330 9.234 22.315 2.5978 -0.0456 -1.7329 +25540TIP3 H232013 11.384 9.093 22.306 2.3015 -0.3798 1.0007 +25541TIP3 OH232014 9.665 4.499 2.419 -0.5548 0.2523 -0.0513 +25541TIP3 H132015 9.734 4.560 2.393 -0.3812 0.8363 1.6435 +25541TIP3 H232016 9.683 4.419 2.370 2.1791 -0.0871 1.3345 +25542TIP3 OH232017 10.284 6.193 2.190 0.0039 -0.4618 0.5696 +25542TIP3 H132018 10.197 6.155 2.205 -1.1608 1.2556 -1.2397 +25542TIP3 H232019 10.301 6.178 2.096 0.3293 1.6872 0.2268 +25543TIP3 OH232020 0.039 9.456 1.874 -0.1813 -0.3043 -0.2238 +25543TIP3 H132021 -0.027 9.485 1.937 0.4954 -0.4611 0.5788 +25543TIP3 H232022 -0.006 9.458 1.790 -0.9918 0.2946 0.2031 +25544TIP3 OH232023 1.303 9.501 2.483 -0.3258 -0.1040 0.0763 +25544TIP3 H132024 1.211 9.505 2.510 -0.3679 1.1670 -0.2141 +25544TIP3 H232025 1.300 9.499 2.387 -0.0753 -1.4063 0.0777 +25545TIP3 OH232026 10.872 6.758 20.118 0.6647 0.1172 -0.3025 +25545TIP3 H132027 10.797 6.801 20.078 -0.4835 -0.9233 0.6348 +25545TIP3 H232028 10.903 6.820 20.184 0.6191 0.5374 -0.6733 +25546TIP3 OH232029 7.311 11.262 14.128 -0.1896 0.2908 0.3348 +25546TIP3 H132030 7.230 11.222 14.096 -0.3011 1.0143 -0.2926 +25546TIP3 H232031 7.327 11.217 14.212 -1.4601 0.4238 0.6778 +25547TIP3 OH232032 3.443 10.376 15.678 0.1950 0.0128 0.4947 +25547TIP3 H132033 3.371 10.344 15.625 1.2732 0.5177 -1.3834 +25547TIP3 H232034 3.479 10.297 15.720 -1.6681 -0.1851 1.8807 +25548TIP3 OH232035 6.800 3.859 2.966 -0.1864 0.0452 -0.1850 +25548TIP3 H132036 6.764 3.942 2.996 1.8521 0.6020 0.8694 +25548TIP3 H232037 6.808 3.869 2.871 -2.3951 0.0115 -0.4155 +25549TIP3 OH232038 9.071 0.598 0.598 0.6107 -0.2022 0.0586 +25549TIP3 H132039 9.080 0.693 0.601 -0.1244 -0.1283 -0.1260 +25549TIP3 H232040 9.108 0.569 0.682 0.2719 0.2895 0.3869 +25550TIP3 OH232041 10.864 10.209 20.659 0.0418 -0.1877 -0.0434 +25550TIP3 H132042 10.799 10.280 20.655 -0.6165 -0.6480 1.5399 +25550TIP3 H232043 10.947 10.254 20.673 -0.2094 0.3262 -0.1673 +25551TIP3 OH232044 4.632 1.334 21.905 0.2753 0.2911 0.2588 +25551TIP3 H132045 4.540 1.318 21.926 0.4354 -0.6848 0.2758 +25551TIP3 H232046 4.645 1.426 21.924 -0.5412 0.2940 0.8690 +25552TIP3 OH232047 3.047 0.422 21.716 0.6249 -0.5206 -0.0237 +25552TIP3 H132048 3.097 0.357 21.765 2.5816 0.7999 -0.1582 +25552TIP3 H232049 3.104 0.446 21.643 0.5197 2.1857 0.6853 +25553TIP3 OH232050 2.534 5.538 21.642 0.3389 0.1868 0.8394 +25553TIP3 H132051 2.458 5.567 21.694 0.2930 0.2860 0.7164 +25553TIP3 H232052 2.600 5.516 21.708 0.1234 -0.1278 0.9579 +25554TIP3 OH232053 9.155 6.747 11.654 -0.1784 -0.6817 0.2855 +25554TIP3 H132054 9.153 6.652 11.658 -1.1748 -0.6996 -0.2071 +25554TIP3 H232055 9.200 6.774 11.734 -0.6022 -1.5434 0.8266 +25555TIP3 OH232056 1.777 1.409 19.761 0.0485 0.4564 0.1093 +25555TIP3 H132057 1.704 1.459 19.796 2.0586 2.9582 1.0077 +25555TIP3 H232058 1.778 1.428 19.668 -0.9841 -0.3728 -0.0828 +25556TIP3 OH232059 10.953 9.816 20.814 0.3365 0.1735 -0.2167 +25556TIP3 H132060 10.896 9.858 20.750 0.8179 -0.7364 -1.2549 +25556TIP3 H232061 10.893 9.780 20.880 -0.1778 0.7196 -0.3781 +25557TIP3 OH232062 0.929 4.234 10.567 -0.1547 0.3608 0.4371 +25557TIP3 H132063 1.016 4.199 10.551 0.3180 1.4508 0.5867 +25557TIP3 H232064 0.927 4.317 10.520 -1.1786 0.2640 0.2856 +25558TIP3 OH232065 10.020 7.497 15.182 -0.1008 -0.4669 -0.3641 +25558TIP3 H132066 10.100 7.539 15.212 -0.3103 0.8656 -1.5679 +25558TIP3 H232067 10.033 7.483 15.089 -0.1038 -3.0136 -0.0429 +25559TIP3 OH232068 5.343 4.328 2.866 -0.0621 0.9586 0.1907 +25559TIP3 H132069 5.316 4.266 2.933 -1.8618 0.2562 -1.1195 +25559TIP3 H232070 5.350 4.276 2.786 2.1370 1.7581 -0.2204 +25560TIP3 OH232071 2.556 0.590 22.662 0.2414 0.1805 -0.4040 +25560TIP3 H132072 2.499 0.518 22.635 -0.5351 0.9531 -0.9176 +25560TIP3 H232073 2.634 0.580 22.608 -0.3896 0.4320 -1.4016 +25561TIP3 OH232074 2.835 5.197 0.581 0.2730 0.0055 -0.1455 +25561TIP3 H132075 2.866 5.143 0.509 0.1594 -0.2792 0.0189 +25561TIP3 H232076 2.901 5.186 0.649 0.2535 0.0781 -0.1150 +25562TIP3 OH232077 2.875 6.249 20.218 0.5457 0.2638 -0.7105 +25562TIP3 H132078 2.815 6.320 20.241 -0.8301 0.3085 -3.8514 +25562TIP3 H232079 2.959 6.291 20.203 0.1664 0.9856 -0.8411 +25563TIP3 OH232080 10.979 7.404 19.810 0.2135 -0.1378 -0.0591 +25563TIP3 H132081 10.899 7.396 19.758 -0.0200 1.1155 0.0633 +25563TIP3 H232082 11.019 7.486 19.780 1.2987 -0.5978 0.0881 +25564TIP3 OH232083 1.720 6.608 21.921 -0.1240 -0.2462 0.3939 +25564TIP3 H132084 1.762 6.607 21.834 -0.8444 -0.8194 0.0469 +25564TIP3 H232085 1.652 6.675 21.914 -0.1780 -0.2889 0.5153 +25565TIP3 OH232086 5.230 6.990 9.175 0.1465 0.3662 0.7128 +25565TIP3 H132087 5.244 7.075 9.133 -0.8643 -0.2098 -0.8513 +25565TIP3 H232088 5.273 6.998 9.260 -1.2837 3.0393 1.3030 +25566TIP3 OH232089 10.236 0.409 0.057 0.5154 0.2758 -0.5373 +25566TIP3 H132090 10.209 0.323 0.024 1.3353 -0.0224 -0.4384 +25566TIP3 H232091 10.313 0.392 0.111 -0.0649 0.9148 0.5299 +25567TIP3 OH232092 11.441 6.007 2.933 -0.6971 0.3054 0.2401 +25567TIP3 H132093 11.444 5.922 2.889 -1.4584 0.2283 0.3368 +25567TIP3 H232094 11.488 6.066 2.874 -0.3339 -0.1371 0.0825 +25568TIP3 OH232095 8.023 2.409 1.204 -0.1866 -0.2975 -0.2176 +25568TIP3 H132096 8.083 2.389 1.131 0.1203 0.1790 -0.0977 +25568TIP3 H232097 8.050 2.495 1.234 -0.2249 -0.5498 0.5545 +25569TIP3 OH232098 1.880 2.302 10.102 -0.7125 0.1516 0.1465 +25569TIP3 H132099 1.888 2.229 10.041 -0.0001 -0.1628 0.5996 +25569TIP3 H232100 1.892 2.380 10.049 0.3258 -0.1350 -0.0513 +25570TIP3 OH232101 4.296 8.226 20.286 0.2405 -0.2372 0.6003 +25570TIP3 H132102 4.349 8.259 20.214 1.4214 -0.5801 1.2895 +25570TIP3 H232103 4.222 8.182 20.244 -1.7153 3.5668 -0.4062 +25571TIP3 OH232104 3.499 3.632 1.903 -0.3256 0.3147 0.1751 +25571TIP3 H132105 3.512 3.707 1.844 -0.9871 0.0450 -0.3267 +25571TIP3 H232106 3.440 3.574 1.854 0.5713 -0.7660 0.3554 +25572TIP3 OH232107 11.213 11.318 21.659 0.0245 -0.4370 -0.0957 +25572TIP3 H132108 11.144 11.291 21.719 -0.1707 -2.3807 -1.1293 +25572TIP3 H232109 11.199 11.266 21.580 3.8535 -2.5755 0.3781 +25573TIP3 OH232110 4.486 4.081 20.656 -0.1320 0.2347 -1.0795 +25573TIP3 H132111 4.544 4.117 20.724 -1.1389 0.0219 -0.0676 +25573TIP3 H232112 4.536 4.008 20.618 -0.1688 -0.7139 0.5952 +25574TIP3 OH232113 5.703 5.929 2.298 0.2041 0.2480 0.0169 +25574TIP3 H132114 5.733 5.873 2.226 0.4882 -0.4131 0.6346 +25574TIP3 H232115 5.625 5.973 2.264 -0.5847 -1.2331 -0.1818 +25575TIP3 OH232116 10.080 2.479 2.986 0.0851 -0.3708 -0.1523 +25575TIP3 H132117 10.059 2.572 2.982 -0.9310 -0.4551 1.7766 +25575TIP3 H232118 10.049 2.443 2.904 -0.7116 0.7820 -0.3718 +25576TIP3 OH232119 9.512 9.211 1.476 -0.4248 -0.9823 -0.3040 +25576TIP3 H132120 9.568 9.206 1.399 -1.0309 1.0412 -0.9263 +25576TIP3 H232121 9.454 9.285 1.459 -1.7703 -1.6045 1.3220 +25577TIP3 OH232122 1.905 3.067 21.966 -0.7598 0.4114 -0.1407 +25577TIP3 H132123 1.923 3.130 22.036 -2.0017 0.6595 -0.0211 +25577TIP3 H232124 1.883 2.986 22.012 -0.8166 0.3601 -0.2586 +25578TIP3 OH232125 1.499 11.090 22.048 -0.4518 0.0603 0.7338 +25578TIP3 H132126 1.562 11.043 22.102 -0.6413 -1.7258 -0.5424 +25578TIP3 H232127 1.427 11.029 22.036 -0.4695 0.4369 -1.4478 +25579TIP3 OH232128 2.499 6.652 3.808 -0.2327 -0.4755 0.0274 +25579TIP3 H132129 2.522 6.581 3.749 -0.8091 -1.2058 0.6586 +25579TIP3 H232130 2.414 6.682 3.778 1.7641 3.0076 -3.0408 +25580TIP3 OH232131 11.057 8.015 0.876 -0.1248 -0.1526 -0.6774 +25580TIP3 H132132 11.063 8.086 0.813 3.4212 -1.0068 -1.5046 +25580TIP3 H232133 10.984 8.040 0.933 1.2619 4.4630 -0.5301 +25581TIP3 OH232134 8.344 11.179 2.263 0.1235 -0.5142 0.0742 +25581TIP3 H132135 8.259 11.144 2.291 -0.6701 1.1143 -0.1989 +25581TIP3 H232136 8.328 11.271 2.245 2.0200 -0.1050 0.2252 +25582TIP3 OH232137 8.210 2.152 21.585 0.0601 -0.2697 0.0052 +25582TIP3 H132138 8.160 2.233 21.596 0.9485 0.3292 -0.2970 +25582TIP3 H232139 8.302 2.179 21.589 0.3748 -1.3605 0.6124 +25583TIP3 OH232140 1.440 10.491 4.137 -0.1941 -0.2252 0.1748 +25583TIP3 H132141 1.476 10.524 4.055 -1.3410 2.6354 0.7193 +25583TIP3 H232142 1.355 10.535 4.145 -0.8537 -1.7157 2.1044 +25584TIP3 OH232143 2.986 0.619 3.136 -0.4276 0.1724 -0.3881 +25584TIP3 H132144 2.921 0.574 3.192 -0.7382 -0.2036 -1.0328 +25584TIP3 H232145 2.973 0.712 3.153 0.1626 0.0351 0.9077 +25585TIP3 OH232146 0.272 9.940 9.620 -0.3505 -0.5765 0.3256 +25585TIP3 H132147 0.279 9.930 9.525 1.9477 -0.2856 0.4080 +25585TIP3 H232148 0.194 9.890 9.644 -1.2645 -0.2483 -1.7480 +25586TIP3 OH232149 9.165 0.247 1.844 -0.4015 0.1153 0.2558 +25586TIP3 H132150 9.241 0.286 1.887 0.4255 2.0200 -2.6554 +25586TIP3 H232151 9.200 0.173 1.796 -0.1419 1.4121 -1.6628 +25587TIP3 OH232152 8.282 8.527 0.358 0.1476 0.0197 -0.5691 +25587TIP3 H132153 8.196 8.492 0.384 0.6270 -0.2042 0.8025 +25587TIP3 H232154 8.332 8.529 0.440 1.7730 -0.7592 -1.5165 +25588TIP3 OH232155 2.549 0.391 23.008 -0.1400 -0.2889 0.4665 +25588TIP3 H132156 2.538 0.476 23.050 -0.7489 0.3477 -0.9099 +25588TIP3 H232157 2.632 0.397 22.962 0.7277 -1.1308 1.8479 +25589TIP3 OH232158 5.668 6.404 3.286 -0.1658 0.2729 -0.1634 +25589TIP3 H132159 5.579 6.422 3.257 0.0087 -1.5561 -2.0765 +25589TIP3 H232160 5.658 6.352 3.365 -0.8693 -1.0623 -1.1033 +25590TIP3 OH232161 7.471 6.741 10.051 0.6930 -0.1321 0.1860 +25590TIP3 H132162 7.406 6.673 10.066 0.8124 -0.3408 -0.2131 +25590TIP3 H232163 7.521 6.745 10.132 1.6120 -1.5381 -0.2570 +25591TIP3 OH232164 5.835 0.539 23.222 -0.3085 0.0553 0.4332 +25591TIP3 H132165 5.921 0.497 23.216 -0.1697 -0.3248 3.4615 +25591TIP3 H232166 5.839 0.611 23.160 1.0727 -1.6806 -1.6516 +25592TIP3 OH232167 8.117 0.250 22.883 0.4267 0.4049 -0.0304 +25592TIP3 H132168 8.164 0.174 22.917 -0.6122 -0.4749 -0.5014 +25592TIP3 H232169 8.085 0.222 22.797 -1.6514 0.6535 0.5987 +25593TIP3 OH232170 2.615 0.357 1.084 0.0981 0.5180 -0.0071 +25593TIP3 H132171 2.592 0.425 1.148 1.3958 0.4880 0.5057 +25593TIP3 H232172 2.536 0.349 1.030 -1.3370 0.0038 2.0362 +25594TIP3 OH232173 10.663 3.845 2.246 -0.0501 -0.4534 0.1070 +25594TIP3 H132174 10.742 3.807 2.283 0.8525 2.1966 1.0512 +25594TIP3 H232175 10.607 3.863 2.322 0.0547 1.1579 -0.1756 +25595TIP3 OH232176 3.340 3.947 20.381 0.2780 -0.1127 -0.0884 +25595TIP3 H132177 3.351 4.008 20.455 -1.3159 0.2810 -0.1410 +25595TIP3 H232178 3.263 3.980 20.334 0.1670 -1.4264 -0.8734 +25596TIP3 OH232179 8.324 2.534 13.767 -0.5622 0.3532 0.3291 +25596TIP3 H132180 8.336 2.493 13.681 -2.1754 2.0625 -0.7776 +25596TIP3 H232181 8.394 2.496 13.821 2.2605 1.1539 -2.4345 +25597TIP3 OH232182 2.513 2.006 23.514 0.5253 -0.1158 0.2915 +25597TIP3 H132183 2.528 1.933 23.454 2.8937 2.2196 -2.2564 +25597TIP3 H232184 2.583 1.999 23.579 0.4576 -0.3514 0.3378 +25598TIP3 OH232185 3.776 8.996 12.164 -0.1107 0.2845 -0.2684 +25598TIP3 H132186 3.767 9.055 12.089 -0.0810 0.5090 -0.0940 +25598TIP3 H232187 3.769 9.052 12.241 2.5181 0.4635 -0.0977 +25599TIP3 OH232188 4.675 10.823 23.010 0.1605 0.7620 0.0060 +25599TIP3 H132189 4.650 10.816 23.102 2.2609 0.3581 0.5877 +25599TIP3 H232190 4.599 10.788 22.962 -0.1270 -1.1009 1.6745 +25600TIP3 OH232191 10.339 4.725 2.208 -0.5545 -0.2950 0.6089 +25600TIP3 H132192 10.417 4.698 2.258 0.2112 2.2193 0.9377 +25600TIP3 H232193 10.316 4.648 2.156 2.5445 -0.9523 0.0040 +25601TIP3 OH232194 7.489 6.384 22.118 0.7168 0.8022 0.3705 +25601TIP3 H132195 7.431 6.322 22.073 1.1904 0.8483 -0.3217 +25601TIP3 H232196 7.517 6.444 22.050 -1.6779 3.3589 1.4660 +25602TIP3 OH232197 3.353 4.136 22.016 -0.4840 0.2913 -0.2722 +25602TIP3 H132198 3.266 4.103 22.038 -1.3402 1.9729 -0.9891 +25602TIP3 H232199 3.361 4.218 22.064 1.2030 -0.3952 0.7013 +25603TIP3 OH232200 1.510 11.116 12.977 0.3834 0.0970 0.2569 +25603TIP3 H132201 1.582 11.170 12.945 0.1648 0.4778 0.3987 +25603TIP3 H232202 1.479 11.069 12.900 -0.0091 0.8552 -0.0642 +25604TIP3 OH232203 6.332 10.311 20.758 -0.0315 -0.8936 -0.0333 +25604TIP3 H132204 6.424 10.299 20.781 0.1230 -0.2703 -0.3261 +25604TIP3 H232205 6.288 10.324 20.842 0.5334 1.3789 -0.0324 +25605TIP3 OH232206 4.688 10.031 0.031 -0.0355 -0.2445 -0.0070 +25605TIP3 H132207 4.742 9.999 0.102 -1.9955 0.9047 2.1260 +25605TIP3 H232208 4.605 9.985 0.041 -0.7908 0.9167 -0.7186 +25606TIP3 OH232209 11.540 6.151 2.730 0.2123 -0.7171 0.1033 +25606TIP3 H132210 11.455 6.189 2.707 0.2785 -0.3190 0.4905 +25606TIP3 H232211 11.558 6.088 2.660 0.7122 0.9263 -1.3388 +25607TIP3 OH232212 6.145 10.484 9.218 -0.2009 -0.5259 0.0878 +25607TIP3 H132213 6.111 10.470 9.130 -2.1016 -0.9042 0.8292 +25607TIP3 H232214 6.148 10.396 9.257 0.4889 -0.3463 0.4568 +25608TIP3 OH232215 9.181 1.710 20.654 -0.1110 -0.4299 0.2719 +25608TIP3 H132216 9.097 1.751 20.631 1.6851 1.1072 -4.9143 +25608TIP3 H232217 9.232 1.780 20.695 0.0439 -0.0452 -0.5639 +25609TIP3 OH232218 9.524 11.586 15.321 0.2728 -0.0980 0.2285 +25609TIP3 H132219 9.598 11.647 15.316 0.1040 0.1690 0.8965 +25609TIP3 H232220 9.457 11.626 15.266 0.7008 -0.4736 -0.6016 +25610TIP3 OH232221 1.388 11.617 1.401 -0.3425 -0.0720 -0.5712 +25610TIP3 H132222 1.418 11.703 1.372 -0.6818 0.1617 -0.2342 +25610TIP3 H232223 1.467 11.574 1.436 -0.1124 -0.0176 -1.0145 +25611TIP3 OH232224 9.103 2.414 22.398 0.3680 0.4236 0.5740 +25611TIP3 H132225 9.158 2.480 22.357 0.4908 -0.0514 -0.0349 +25611TIP3 H232226 9.134 2.410 22.489 -0.9284 2.5749 1.1571 +25612TIP3 OH232227 10.713 11.177 22.789 0.3079 -0.0815 -0.1437 +25612TIP3 H132228 10.717 11.136 22.703 -1.0942 1.5170 -1.0217 +25612TIP3 H232229 10.624 11.162 22.819 0.7270 -0.4698 0.9794 +25613TIP3 OH232230 10.641 8.775 21.994 -0.2162 0.5311 0.1441 +25613TIP3 H132231 10.658 8.743 22.083 0.4353 1.0505 0.2157 +25613TIP3 H232232 10.553 8.811 21.998 -0.7577 -0.7482 0.2040 +25614TIP3 OH232233 3.777 4.651 20.459 0.0609 -0.7513 0.4127 +25614TIP3 H132234 3.740 4.670 20.373 0.5432 0.6909 0.4908 +25614TIP3 H232235 3.824 4.731 20.483 2.3539 -2.1354 0.7745 +25615TIP3 OH232236 2.530 7.321 21.187 -0.0180 -0.2030 -0.0588 +25615TIP3 H132237 2.571 7.369 21.259 -1.0209 -0.7495 0.9073 +25615TIP3 H232238 2.437 7.342 21.195 -0.2760 -1.1259 -0.5397 +25616TIP3 OH232239 3.154 0.166 14.294 -0.1228 -0.5537 -0.4391 +25616TIP3 H132240 3.105 0.233 14.341 1.2324 0.8880 -0.9978 +25616TIP3 H232241 3.195 0.213 14.221 1.8919 -1.7098 -0.1353 +25617TIP3 OH232242 10.623 9.575 3.464 -0.2489 -0.1424 -0.3307 +25617TIP3 H132243 10.713 9.546 3.454 -0.7302 -1.1279 -2.3481 +25617TIP3 H232244 10.590 9.526 3.540 -0.0803 -2.5471 -1.6997 +25618TIP3 OH232245 5.615 1.531 15.550 -0.4123 -0.2922 0.3897 +25618TIP3 H132246 5.670 1.496 15.620 -0.7724 -2.2383 -0.2365 +25618TIP3 H232247 5.548 1.464 15.537 0.1709 -0.4392 -2.4246 +25619TIP3 OH232248 9.575 1.669 19.947 -0.0575 -0.2513 -0.0087 +25619TIP3 H132249 9.546 1.633 19.863 0.7441 -0.5616 -0.1687 +25619TIP3 H232250 9.632 1.743 19.923 2.3703 -1.9562 0.1232 +25620TIP3 OH232251 10.428 4.885 23.017 -0.2805 -0.7047 -0.2128 +25620TIP3 H132252 10.452 4.884 22.924 -0.3806 0.2491 -0.2630 +25620TIP3 H232253 10.423 4.978 23.039 0.1249 -0.9226 0.8541 +25621TIP3 OH232254 8.962 10.199 2.332 -0.1932 0.2763 -0.6308 +25621TIP3 H132255 8.890 10.261 2.342 0.8300 1.2932 0.8266 +25621TIP3 H232256 9.034 10.251 2.296 1.5418 0.7335 3.0561 +25622TIP3 OH232257 0.985 7.053 20.764 -0.0577 0.0565 -0.4236 +25622TIP3 H132258 0.955 7.078 20.852 0.6725 0.1502 -0.1943 +25622TIP3 H232259 0.970 7.131 20.710 -1.7003 -0.4046 -0.7026 +25623TIP3 OH232260 3.310 0.225 22.097 0.4022 0.3253 0.0484 +25623TIP3 H132261 3.355 0.215 22.014 0.4904 0.1776 0.1132 +25623TIP3 H232262 3.217 0.226 22.074 0.4475 1.0676 -0.1269 +25624TIP3 OH232263 3.433 8.015 22.610 0.7802 -0.3886 0.1533 +25624TIP3 H132264 3.446 7.941 22.670 0.2541 0.8046 1.8439 +25624TIP3 H232265 3.436 8.092 22.667 -1.6577 0.7070 -1.0220 +25625TIP3 OH232266 9.293 3.409 1.345 0.1335 -0.5604 0.2086 +25625TIP3 H132267 9.215 3.414 1.399 0.6249 -1.8281 1.1012 +25625TIP3 H232268 9.301 3.316 1.323 1.7658 -0.5752 0.7286 +25626TIP3 OH232269 10.219 2.998 23.021 0.2354 0.1636 0.6367 +25626TIP3 H132270 10.160 3.064 23.059 -0.2721 0.8125 -1.1618 +25626TIP3 H232271 10.163 2.921 23.009 -0.4036 0.8928 -1.3978 +25627TIP3 OH232272 0.986 1.513 1.283 -0.1083 0.2784 -0.4200 +25627TIP3 H132273 0.941 1.597 1.274 -1.3150 0.0094 2.1009 +25627TIP3 H232274 1.042 1.524 1.360 2.6906 -0.0826 -2.2724 +25628TIP3 OH232275 4.298 6.438 23.106 0.1427 0.0170 0.1181 +25628TIP3 H132276 4.324 6.397 23.189 1.6461 -1.6812 -1.1034 +25628TIP3 H232277 4.218 6.487 23.127 0.1954 -0.7799 2.4399 +25629TIP3 OH232278 1.879 8.611 0.691 -0.5710 0.0916 -0.3601 +25629TIP3 H132279 1.925 8.571 0.764 -1.5788 0.8636 0.7431 +25629TIP3 H232280 1.914 8.568 0.613 0.5288 -0.7466 0.5743 +25630TIP3 OH232281 4.175 8.994 22.226 -0.0758 -0.0104 0.4570 +25630TIP3 H132282 4.207 9.082 22.244 -0.6997 0.4816 -0.7105 +25630TIP3 H232283 4.255 8.942 22.212 0.2921 0.9214 -1.2070 +25631TIP3 OH232284 3.240 5.651 11.692 0.2056 -0.0819 0.3942 +25631TIP3 H132285 3.272 5.683 11.607 -1.0803 0.2868 0.0297 +25631TIP3 H232286 3.314 5.601 11.727 0.9281 0.1381 -0.7290 +25632TIP3 OH232287 5.053 1.594 9.707 -0.2163 -0.3546 -0.1069 +25632TIP3 H132288 5.002 1.514 9.695 0.7151 -0.6434 -2.6560 +25632TIP3 H232289 5.144 1.566 9.706 0.1097 0.6451 -0.3501 +25633TIP3 OH232290 9.082 11.411 21.857 0.1335 0.8028 0.2657 +25633TIP3 H132291 9.085 11.462 21.938 -1.7625 -1.3246 1.8395 +25633TIP3 H232292 9.165 11.364 21.856 1.0621 2.3927 -0.1850 +25634TIP3 OH232293 7.510 1.633 20.895 0.2570 -0.3688 -0.5974 +25634TIP3 H132294 7.478 1.568 20.832 -0.7805 -1.7720 1.2696 +25634TIP3 H232295 7.508 1.587 20.979 0.6477 1.7346 0.6197 +25635TIP3 OH232296 3.257 8.842 0.037 -0.1171 0.1263 -0.3318 +25635TIP3 H132297 3.198 8.767 0.036 -1.0415 0.8464 -0.4605 +25635TIP3 H232298 3.200 8.918 0.026 0.5516 1.0287 1.9279 +25636TIP3 OH232299 9.504 11.273 21.335 0.3168 0.1054 -0.3032 +25636TIP3 H132300 9.467 11.194 21.375 -1.8050 1.8931 1.5032 +25636TIP3 H232301 9.580 11.294 21.389 -0.1966 0.2885 0.3611 +25637TIP3 OH232302 0.123 0.233 1.174 -0.0984 -0.6371 -0.0696 +25637TIP3 H132303 0.192 0.187 1.223 -1.6409 -1.7301 1.2092 +25637TIP3 H232304 0.045 0.178 1.186 -1.4509 1.0833 -0.5821 +25638TIP3 OH232305 10.139 0.735 0.611 -0.5488 -0.0325 -0.3138 +25638TIP3 H132306 10.045 0.734 0.629 -0.4700 0.7730 0.1957 +25638TIP3 H232307 10.146 0.704 0.521 -1.4395 1.4431 -0.9150 +25639TIP3 OH232308 2.356 1.844 0.097 0.0768 0.0429 -0.5930 +25639TIP3 H132309 2.404 1.848 0.180 1.9364 2.1346 -1.6551 +25639TIP3 H232310 2.400 1.908 0.041 -2.1339 -0.1242 -2.6836 +25640TIP3 OH232311 7.557 11.119 0.287 0.0772 0.3487 0.5554 +25640TIP3 H132312 7.590 11.209 0.277 -0.6951 0.8661 2.3187 +25640TIP3 H232313 7.577 11.077 0.203 -0.3671 2.4216 -0.6581 +25641TIP3 OH232314 10.271 4.974 2.072 -0.5006 0.1614 -0.1408 +25641TIP3 H132315 10.219 5.025 2.134 0.1990 -0.3343 0.8936 +25641TIP3 H232316 10.282 4.889 2.115 -1.6585 -0.9077 -1.8113 +25642TIP3 OH232317 10.789 5.187 9.855 -0.1052 0.4592 0.1770 +25642TIP3 H132318 10.847 5.240 9.800 0.8001 0.2505 0.9114 +25642TIP3 H232319 10.782 5.103 9.808 0.1829 0.4845 0.0882 +25643TIP3 OH232320 8.012 4.243 19.715 -0.4156 0.0410 0.0515 +25643TIP3 H132321 7.975 4.324 19.680 -0.1422 -0.0635 -0.4917 +25643TIP3 H232322 8.107 4.257 19.711 -0.3843 0.1276 0.9927 +25644TIP3 OH232323 11.228 4.271 22.571 -0.2717 0.1185 -0.3793 +25644TIP3 H132324 11.198 4.279 22.662 -0.3536 -0.7690 -0.3209 +25644TIP3 H232325 11.306 4.216 22.576 -0.2733 0.0673 -0.8423 +25645TIP3 OH232326 2.048 10.587 20.633 0.3842 0.3045 0.2781 +25645TIP3 H132327 2.002 10.650 20.578 -0.3397 0.7804 1.3896 +25645TIP3 H232328 2.119 10.554 20.578 -1.3847 -0.6032 -1.5843 +25646TIP3 OH232329 9.878 4.629 3.448 -0.9922 0.0363 0.5363 +25646TIP3 H132330 9.894 4.628 3.542 -0.6622 -1.4848 0.4985 +25646TIP3 H232331 9.966 4.623 3.409 -1.1988 -0.8080 0.1744 +25647TIP3 OH232332 5.279 8.480 3.365 -0.2190 -0.3806 -0.0239 +25647TIP3 H132333 5.242 8.530 3.438 1.6160 1.5856 -0.3414 +25647TIP3 H232334 5.258 8.532 3.287 0.6874 -0.7156 -0.5081 +25648TIP3 OH232335 9.310 11.180 21.698 0.8662 -1.0398 -0.1258 +25648TIP3 H132336 9.318 11.224 21.782 -0.0609 1.0817 -1.0757 +25648TIP3 H232337 9.385 11.210 21.648 -0.7832 1.1965 -1.4542 +25649TIP3 OH232338 7.511 9.233 1.921 0.2972 -0.3186 0.4276 +25649TIP3 H132339 7.539 9.299 1.857 0.9798 -1.6853 -0.7354 +25649TIP3 H232340 7.440 9.187 1.877 0.3540 -0.8781 0.9147 +25650TIP3 OH232341 0.453 5.040 14.414 -0.2760 -0.8088 0.5391 +25650TIP3 H132342 0.512 5.017 14.342 0.1059 -0.5642 0.7732 +25650TIP3 H232343 0.368 5.004 14.387 -0.5954 0.8927 -0.9303 +25651TIP3 OH232344 6.803 3.523 21.236 -0.0601 -0.0171 0.1887 +25651TIP3 H132345 6.880 3.529 21.179 0.2550 -0.7318 0.5216 +25651TIP3 H232346 6.785 3.613 21.262 0.7767 0.1392 0.2527 +25652TIP3 OH232347 3.846 1.362 0.339 -0.1539 0.1425 0.4571 +25652TIP3 H132348 3.772 1.362 0.278 0.4095 2.1268 -0.3320 +25652TIP3 H232349 3.883 1.274 0.332 -1.1220 -0.1998 -0.8141 +25653TIP3 OH232350 4.967 10.162 21.505 -0.0086 0.0090 0.7546 +25653TIP3 H132351 4.873 10.177 21.511 0.3405 2.5183 0.7134 +25653TIP3 H232352 5.003 10.200 21.586 0.8764 -2.4827 1.6542 +25654TIP3 OH232353 2.573 4.853 9.333 -0.2766 0.1201 0.2833 +25654TIP3 H132354 2.586 4.944 9.358 0.5904 0.0517 0.1159 +25654TIP3 H232355 2.608 4.847 9.245 0.1078 -0.4806 0.4707 +25655TIP3 OH232356 1.990 10.963 23.381 0.3177 -0.0529 -0.1769 +25655TIP3 H132357 2.024 10.981 23.469 -0.9811 0.7652 0.1784 +25655TIP3 H232358 2.007 11.043 23.332 0.9879 -0.4899 -0.6799 +25656TIP3 OH232359 0.804 8.748 21.843 -0.1955 0.2933 -0.1018 +25656TIP3 H132360 0.840 8.743 21.931 3.2785 1.2036 -1.3153 +25656TIP3 H232361 0.804 8.842 21.822 -0.1805 0.0356 -1.3558 +25657TIP3 OH232362 7.098 7.435 21.797 -0.0452 0.1565 0.3329 +25657TIP3 H132363 7.036 7.505 21.777 -0.8743 -0.3718 0.9962 +25657TIP3 H232364 7.150 7.426 21.717 0.3033 1.7453 0.3578 +25658TIP3 OH232365 0.069 7.217 23.107 -0.1788 0.4768 0.6456 +25658TIP3 H132366 0.126 7.275 23.055 -0.7663 0.4807 -0.0127 +25658TIP3 H232367 0.038 7.273 23.178 1.2445 0.2604 1.4779 +25659TIP3 OH232368 3.187 5.748 23.352 0.2626 -0.1088 -0.1208 +25659TIP3 H132369 3.226 5.773 23.268 -1.2204 -0.4230 -0.9384 +25659TIP3 H232370 3.097 5.781 23.347 0.2905 0.2863 1.5508 +25660TIP3 OH232371 10.991 11.082 22.381 -0.1352 -0.4815 0.5270 +25660TIP3 H132372 11.059 11.049 22.440 0.9051 0.7224 0.0740 +25660TIP3 H232373 10.993 11.177 22.395 1.5959 0.1150 -2.8371 +25661TIP3 OH232374 4.356 7.871 22.718 -0.1430 0.1284 0.2669 +25661TIP3 H132375 4.415 7.881 22.644 -0.6013 1.0861 0.0074 +25661TIP3 H232376 4.389 7.795 22.765 1.9600 1.2651 0.7575 +25662TIP3 OH232377 0.676 10.155 1.033 0.2482 0.3830 -0.3189 +25662TIP3 H132378 0.655 10.068 0.999 -0.6136 0.4682 -0.0361 +25662TIP3 H232379 0.717 10.138 1.118 -2.8495 0.2666 1.2952 +25663TIP3 OH232380 5.428 10.409 23.093 -0.0919 -0.1452 0.7233 +25663TIP3 H132381 5.469 10.488 23.128 1.2829 -0.6632 0.3429 +25663TIP3 H232382 5.479 10.388 23.015 0.5161 -2.2249 1.6097 +25664TIP3 OH232383 1.004 1.624 21.898 -0.2314 0.1064 -0.0525 +25664TIP3 H132384 0.990 1.610 21.992 0.0077 -2.5530 -0.3203 +25664TIP3 H232385 1.091 1.663 21.892 -0.8152 1.6352 0.8542 +25665TIP3 OH232386 6.319 9.090 0.167 0.3965 -0.0865 -0.5239 +25665TIP3 H132387 6.301 9.017 0.108 1.2272 -0.6824 -0.0424 +25665TIP3 H232388 6.245 9.090 0.228 0.3323 -0.4403 -0.5995 +25666TIP3 OH232389 4.376 4.208 3.733 0.1992 0.0395 -0.1981 +25666TIP3 H132390 4.327 4.271 3.785 -1.7797 -1.2569 -0.3913 +25666TIP3 H232391 4.324 4.195 3.654 -1.6571 -4.5950 1.4497 +25667TIP3 OH232392 5.250 6.187 21.462 0.0631 0.4839 0.5566 +25667TIP3 H132393 5.201 6.213 21.384 -0.5188 -2.8211 -0.3590 +25667TIP3 H232394 5.342 6.204 21.439 0.3788 -3.8389 -2.7056 +25668TIP3 OH232395 8.414 7.618 21.197 0.6299 0.1492 0.4083 +25668TIP3 H132396 8.387 7.571 21.118 -1.9324 0.1330 1.1788 +25668TIP3 H232397 8.379 7.707 21.184 -0.0017 0.0862 1.5854 +25669TIP3 OH232398 4.027 3.023 1.423 -0.3898 -0.2068 -0.2629 +25669TIP3 H132399 4.079 3.013 1.503 -0.8545 -0.5711 -0.0087 +25669TIP3 H232400 4.048 3.112 1.392 -2.0767 0.8949 1.5884 +25670TIP3 OH232401 1.238 3.266 11.707 -0.1417 0.5508 0.1777 +25670TIP3 H132402 1.333 3.254 11.711 -0.1952 -0.7762 -1.4076 +25670TIP3 H232403 1.203 3.183 11.739 -0.8046 1.2214 1.2422 +25671TIP3 OH232404 10.155 6.643 22.431 0.1149 0.0761 0.2483 +25671TIP3 H132405 10.135 6.698 22.507 -0.2575 -0.8472 0.8271 +25671TIP3 H232406 10.169 6.556 22.467 -0.8199 -0.5373 -0.8247 +25672TIP3 OH232407 10.938 10.972 19.800 -0.0522 -0.1279 0.2682 +25672TIP3 H132408 10.987 10.889 19.798 -1.0002 -0.6880 -0.8169 +25672TIP3 H232409 10.933 10.999 19.708 1.2885 1.8047 0.6956 +25673TIP3 OH232410 0.798 1.564 22.532 -0.4366 -0.1017 -0.0290 +25673TIP3 H132411 0.851 1.525 22.464 -0.2481 0.2649 -0.0964 +25673TIP3 H232412 0.708 1.556 22.501 -0.4248 -0.7446 0.0970 +25674TIP3 OH232413 1.702 3.687 2.636 -0.1751 0.2563 0.7411 +25674TIP3 H132414 1.757 3.663 2.561 -1.4084 -1.3377 0.2968 +25674TIP3 H232415 1.667 3.604 2.667 -1.6806 1.1534 1.5254 +25675TIP3 OH232416 5.257 5.045 12.817 0.0553 -0.3425 -0.3314 +25675TIP3 H132417 5.162 5.036 12.818 0.1891 -1.9910 0.5017 +25675TIP3 H232418 5.280 5.069 12.907 0.4666 -0.3388 -0.4354 +25676TIP3 OH232419 0.669 0.797 21.532 -0.3363 -0.1459 -0.0667 +25676TIP3 H132420 0.711 0.831 21.611 1.0289 0.4550 -1.0063 +25676TIP3 H232421 0.741 0.784 21.471 -1.3871 -0.4040 -1.2857 +25677TIP3 OH232422 6.473 8.070 4.880 -0.2613 0.2271 0.8669 +25677TIP3 H132423 6.451 8.001 4.942 -0.0091 1.7131 2.6909 +25677TIP3 H232424 6.506 8.142 4.934 0.9710 1.2153 -1.0775 +25678TIP3 OH232425 10.303 2.525 4.108 -0.4680 0.2968 -0.0958 +25678TIP3 H132426 10.323 2.437 4.075 0.7124 0.2908 0.6034 +25678TIP3 H232427 10.209 2.536 4.091 -1.0870 -1.8497 1.4992 +25679TIP3 OH232428 1.968 11.108 20.813 -0.4084 -0.5499 -0.1447 +25679TIP3 H132429 2.061 11.105 20.790 -0.4169 1.1259 -0.5104 +25679TIP3 H232430 1.931 11.029 20.774 0.8412 -1.2065 -0.0553 +25680TIP3 OH232431 1.158 0.683 19.482 0.5420 0.2031 -0.0086 +25680TIP3 H132432 1.209 0.668 19.402 -1.1693 0.4461 -1.2061 +25680TIP3 H232433 1.078 0.633 19.468 0.1747 0.3154 1.5481 +25681TIP3 OH232434 9.893 4.658 10.871 0.1810 0.2267 -0.0322 +25681TIP3 H132435 9.895 4.634 10.779 -0.8320 -0.8736 0.2041 +25681TIP3 H232436 9.887 4.754 10.871 -0.0601 0.2202 -1.1155 +25682TIP3 OH232437 3.643 6.231 23.017 0.7870 0.1824 0.2899 +25682TIP3 H132438 3.688 6.166 23.071 0.7500 1.3757 1.8464 +25682TIP3 H232439 3.706 6.303 23.009 0.1389 0.7632 0.2587 +25683TIP3 OH232440 9.469 0.608 11.888 -0.0961 0.3511 -0.1693 +25683TIP3 H132441 9.522 0.529 11.889 -1.4068 -0.5629 -0.2017 +25683TIP3 H232442 9.470 0.636 11.796 -0.8137 -0.4665 -0.4318 +25684TIP3 OH232443 8.004 1.432 23.379 0.0856 -0.1881 0.2248 +25684TIP3 H132444 8.070 1.492 23.343 -0.1253 -0.4377 -0.5749 +25684TIP3 H232445 7.957 1.399 23.303 -0.4083 -0.6680 0.7357 +25685TIP3 OH232446 2.635 0.239 2.342 -0.0566 -0.4556 0.3723 +25685TIP3 H132447 2.654 0.274 2.255 -0.0141 0.0835 0.5965 +25685TIP3 H232448 2.542 0.213 2.337 -1.0184 2.5127 1.1104 +25686TIP3 OH232449 4.264 8.246 21.182 -0.2990 0.3020 0.1807 +25686TIP3 H132450 4.296 8.227 21.271 2.2881 1.1633 -0.4765 +25686TIP3 H232451 4.288 8.169 21.131 -2.2350 -0.4106 0.2636 +25687TIP3 OH232452 4.320 2.147 0.059 0.4925 -0.1805 -1.0630 +25687TIP3 H132453 4.236 2.111 0.088 -0.0689 1.3764 -0.6078 +25687TIP3 H232454 4.379 2.072 0.055 -0.7967 -1.2394 -0.9228 +25688TIP3 OH232455 4.088 6.462 10.703 -0.5206 0.0623 0.1133 +25688TIP3 H132456 4.026 6.458 10.631 -2.1924 -0.4170 1.5018 +25688TIP3 H232457 4.136 6.379 10.698 -0.3468 0.2036 -0.6585 +25689TIP3 OH232458 2.292 1.838 21.443 -0.3716 -0.2146 0.8334 +25689TIP3 H132459 2.342 1.791 21.509 0.4907 -1.6139 -0.7343 +25689TIP3 H232460 2.349 1.910 21.415 1.2787 -2.2138 -1.4599 +25690TIP3 OH232461 9.880 6.411 20.842 -0.3046 0.1788 -0.0926 +25690TIP3 H132462 9.813 6.471 20.811 -0.8900 -0.6486 -0.4728 +25690TIP3 H232463 9.958 6.465 20.853 -0.6612 0.8893 -0.9551 +25691TIP3 OH232464 8.023 11.517 21.213 0.7988 0.0961 -0.4542 +25691TIP3 H132465 8.108 11.550 21.184 0.7901 -0.8314 -1.6220 +25691TIP3 H232466 8.042 11.431 21.251 0.6245 0.7327 1.1550 +25692TIP3 OH232467 7.883 5.523 11.851 0.0547 -0.6697 -0.1449 +25692TIP3 H132468 7.966 5.511 11.898 -1.0354 -1.2486 1.7215 +25692TIP3 H232469 7.859 5.614 11.870 -1.0473 -1.2775 1.6620 +25693TIP3 OH232470 0.480 4.849 21.213 -0.0139 0.2363 -0.0959 +25693TIP3 H132471 0.416 4.783 21.241 -0.3687 0.0606 -1.2972 +25693TIP3 H232472 0.533 4.806 21.147 -0.7587 1.3577 -1.4952 +25694TIP3 OH232473 9.070 0.834 9.842 0.1270 -0.1368 -0.6450 +25694TIP3 H132474 9.071 0.747 9.882 -0.2860 0.1592 0.0207 +25694TIP3 H232475 9.075 0.895 9.915 -0.6613 0.4130 -1.0298 +25695TIP3 OH232476 2.724 3.435 21.735 -0.2576 0.3040 0.0867 +25695TIP3 H132477 2.660 3.445 21.665 -2.0153 -2.0168 1.2088 +25695TIP3 H232478 2.759 3.347 21.723 1.5434 0.9248 0.4950 +25696TIP3 OH232479 5.959 9.441 23.295 0.5109 0.3939 0.2346 +25696TIP3 H132480 6.050 9.469 23.280 0.4739 0.2193 -0.3415 +25696TIP3 H232481 5.926 9.419 23.208 -0.2801 1.0362 0.3611 +25697TIP3 OH232482 0.290 1.819 20.403 -0.0597 0.4527 0.0971 +25697TIP3 H132483 0.329 1.906 20.396 3.8596 -1.1838 -0.6855 +25697TIP3 H232484 0.278 1.790 20.312 0.8861 -0.6827 0.3145 +25698TIP3 OH232485 7.632 3.870 21.467 -0.1990 -0.0897 0.4291 +25698TIP3 H132486 7.574 3.797 21.489 0.5444 -0.6373 0.6358 +25698TIP3 H232487 7.719 3.839 21.493 0.3429 0.2720 -0.8974 +25699TIP3 OH232488 4.914 4.302 23.058 0.4392 0.3061 0.3876 +25699TIP3 H132489 4.903 4.232 22.994 -2.8832 0.8259 0.2026 +25699TIP3 H232490 4.833 4.301 23.109 1.2730 2.5222 1.9158 +25700TIP3 OH232491 6.346 2.112 23.509 0.1218 0.1371 -0.0051 +25700TIP3 H132492 6.365 2.206 23.504 -0.0238 0.0794 -2.1542 +25700TIP3 H232493 6.353 2.092 23.603 -2.0524 2.7273 0.8507 +25701TIP3 OH232494 8.719 7.121 11.710 -0.4443 -0.4353 0.5130 +25701TIP3 H132495 8.813 7.134 11.701 -0.4164 -0.3086 0.9728 +25701TIP3 H232496 8.692 7.081 11.627 -0.1987 0.7166 -0.1547 +25702TIP3 OH232497 3.626 1.954 2.371 0.6945 0.3138 0.1143 +25702TIP3 H132498 3.638 1.922 2.282 1.5184 -0.6926 0.5556 +25702TIP3 H232499 3.711 1.992 2.395 0.6939 -0.0290 0.6960 +25703TIP3 OH232500 5.789 0.003 8.898 -0.4647 -0.2952 -0.2445 +25703TIP3 H132501 5.810 0.016 8.990 -0.5251 0.8736 -0.3742 +25703TIP3 H232502 5.850 0.061 8.852 -0.8196 -0.4341 -0.9020 +25704TIP3 OH232503 2.563 5.911 0.174 0.3295 0.7458 0.2234 +25704TIP3 H132504 2.481 5.920 0.125 0.6794 -0.8589 -0.7266 +25704TIP3 H232505 2.586 5.818 0.165 0.8614 0.5573 2.7410 +25705TIP3 OH232506 0.288 1.890 2.221 -0.1216 -0.2480 0.7867 +25705TIP3 H132507 0.217 1.942 2.183 -0.5448 -1.0382 0.4954 +25705TIP3 H232508 0.262 1.799 2.210 1.6162 -0.6300 -0.6753 +25706TIP3 OH232509 10.837 0.287 23.281 -0.5587 0.0628 -0.3856 +25706TIP3 H132510 10.910 0.259 23.336 0.2473 1.6647 -0.5950 +25706TIP3 H232511 10.810 0.207 23.236 1.4246 -0.5045 -0.6993 +25707TIP3 OH232512 11.542 1.636 20.730 -0.4094 0.4721 0.0586 +25707TIP3 H132513 11.482 1.661 20.800 0.0695 -0.5415 0.8481 +25707TIP3 H232514 11.623 1.614 20.774 0.4777 1.5218 -0.9767 +25708TIP3 OH232515 4.903 7.888 19.275 0.1923 -0.0140 -0.2482 +25708TIP3 H132516 4.982 7.898 19.327 1.1454 -0.4479 -1.5731 +25708TIP3 H232517 4.917 7.807 19.226 -0.5945 0.4887 -1.3273 +25709TIP3 OH232518 7.392 10.708 0.996 -0.4159 -0.6038 0.0072 +25709TIP3 H132519 7.321 10.684 1.055 -2.6623 1.0075 -1.8740 +25709TIP3 H232520 7.374 10.658 0.916 0.0699 0.4330 -0.7709 +25710TIP3 OH232521 2.589 6.879 22.942 -0.3415 0.2116 -0.1018 +25710TIP3 H132522 2.496 6.858 22.939 -0.5691 1.2626 -1.1006 +25710TIP3 H232523 2.605 6.930 22.863 0.7517 1.3294 0.7910 +25711TIP3 OH232524 4.828 5.766 1.059 -0.1710 0.1242 -0.2935 +25711TIP3 H132525 4.850 5.826 1.130 1.5701 0.2625 -0.8908 +25711TIP3 H232526 4.780 5.695 1.101 -1.6378 1.5392 0.5498 +25712TIP3 OH232527 3.078 7.691 19.815 0.1688 0.2264 -0.1622 +25712TIP3 H132528 3.083 7.675 19.909 0.7449 0.4034 -0.1607 +25712TIP3 H232529 3.068 7.604 19.776 -2.0243 0.2779 0.1674 +25713TIP3 OH232530 9.499 4.494 23.492 0.1609 0.1226 -0.1376 +25713TIP3 H132531 9.435 4.443 23.542 1.0547 -0.3298 0.5665 +25713TIP3 H232532 9.495 4.458 23.404 -0.5716 0.1235 -0.1138 +25714TIP3 OH232533 9.672 5.488 20.292 -0.1009 0.1604 -0.1814 +25714TIP3 H132534 9.673 5.401 20.333 0.5555 -1.7258 -3.7648 +25714TIP3 H232535 9.758 5.495 20.249 -1.2941 1.1595 -2.5575 +25715TIP3 OH232536 3.711 3.562 22.396 0.6952 0.1949 0.2659 +25715TIP3 H132537 3.746 3.651 22.387 -0.2827 0.6068 0.3481 +25715TIP3 H232538 3.630 3.573 22.447 1.1236 -0.8894 1.2239 +25716TIP3 OH232539 9.685 6.061 8.306 -0.3581 -0.3831 -0.3066 +25716TIP3 H132540 9.654 6.093 8.222 1.9682 -1.3581 -1.6151 +25716TIP3 H232541 9.720 6.139 8.350 -0.7993 -0.0224 -0.5857 +25717TIP3 OH232542 4.278 6.867 10.944 0.0115 -0.2620 -0.0361 +25717TIP3 H132543 4.250 6.822 10.865 -1.1887 0.0836 0.1836 +25717TIP3 H232544 4.337 6.805 10.987 -0.4291 -1.0094 -0.4931 +25718TIP3 OH232545 1.463 5.074 18.569 -0.0520 0.3750 -0.9551 +25718TIP3 H132546 1.431 5.143 18.511 -1.1653 0.8971 0.2269 +25718TIP3 H232547 1.531 5.116 18.621 -1.7397 1.0887 0.8019 +25719TIP3 OH232548 4.819 2.455 2.531 -0.6623 -0.4564 0.8346 +25719TIP3 H132549 4.768 2.535 2.518 0.6451 0.2915 0.0808 +25719TIP3 H232550 4.781 2.393 2.470 1.0576 0.9719 -1.9180 +25720TIP3 OH232551 11.107 5.646 0.152 -0.3094 0.3055 0.4105 +25720TIP3 H132552 11.142 5.582 0.214 -1.1768 0.4983 1.1258 +25720TIP3 H232553 11.126 5.609 0.066 1.3497 0.2652 0.7674 +25721TIP3 OH232554 5.619 0.989 2.311 -0.5154 0.2092 0.4925 +25721TIP3 H132555 5.597 1.026 2.225 -0.2608 -1.4026 -0.3067 +25721TIP3 H232556 5.709 0.958 2.301 -1.0028 -1.4031 0.8173 +25722TIP3 OH232557 6.161 5.518 3.855 0.6735 -0.6229 -0.2333 +25722TIP3 H132558 6.130 5.579 3.788 0.3825 0.1443 0.5799 +25722TIP3 H232559 6.144 5.431 3.818 -0.2778 -0.2161 -0.7831 +25723TIP3 OH232560 5.679 5.944 4.384 -0.1702 0.1522 0.1293 +25723TIP3 H132561 5.760 5.995 4.385 -0.0067 -0.1081 0.1773 +25723TIP3 H232562 5.610 6.008 4.399 0.0072 0.4145 -0.1733 +25724TIP3 OH232563 11.237 3.645 0.455 -0.0884 0.2585 0.1298 +25724TIP3 H132564 11.280 3.729 0.445 -2.2672 1.2624 -1.8523 +25724TIP3 H232565 11.245 3.624 0.548 1.7050 1.9500 0.4092 +25725TIP3 OH232566 9.064 0.282 2.830 0.0991 0.3071 0.5504 +25725TIP3 H132567 9.027 0.370 2.836 0.0920 0.2721 1.0493 +25725TIP3 H232568 9.127 0.288 2.758 -0.8027 0.3842 -0.2363 +25726TIP3 OH232569 4.100 9.376 3.273 -0.2944 0.4889 0.0165 +25726TIP3 H132570 4.160 9.369 3.199 0.5013 -2.3253 0.7884 +25726TIP3 H232571 4.041 9.301 3.263 -1.9695 1.6632 0.7352 +25727TIP3 OH232572 5.420 5.232 8.928 0.6162 0.3069 -0.2327 +25727TIP3 H132573 5.326 5.253 8.933 0.9467 2.0263 -0.5593 +25727TIP3 H232574 5.448 5.272 8.845 1.6693 -0.0960 -0.0783 +25728TIP3 OH232575 6.868 7.354 22.062 0.3018 0.1955 -0.1953 +25728TIP3 H132576 6.790 7.304 22.037 0.7898 -1.2140 0.9488 +25728TIP3 H232577 6.896 7.396 21.981 -0.2897 -1.2011 -1.1685 +25729TIP3 OH232578 5.482 0.764 0.042 0.2349 0.3994 -0.2686 +25729TIP3 H132579 5.555 0.818 0.072 -0.4088 -0.4778 3.3904 +25729TIP3 H232580 5.497 0.678 0.083 -2.0119 -0.2592 -0.6628 +25730TIP3 OH232581 0.157 5.489 3.214 0.2528 0.7331 0.3981 +25730TIP3 H132582 0.178 5.459 3.126 -2.2235 0.6224 -0.2406 +25730TIP3 H232583 0.115 5.574 3.201 -0.6723 0.4542 1.4056 +25731TIP3 OH232584 2.567 5.363 19.994 0.1762 0.3377 -0.2611 +25731TIP3 H132585 2.658 5.377 20.020 -0.1239 1.6378 0.1769 +25731TIP3 H232586 2.530 5.452 19.989 -2.0462 -0.2157 3.1003 +25732TIP3 OH232587 4.143 0.692 0.567 -0.2931 0.1065 -0.0420 +25732TIP3 H132588 4.147 0.614 0.624 -1.2104 0.3515 0.3834 +25732TIP3 H232589 4.050 0.714 0.565 -0.0212 1.2944 -0.0295 +25733TIP3 OH232590 5.854 2.099 1.234 0.0799 -0.3638 -0.0504 +25733TIP3 H132591 5.882 2.014 1.201 -0.0074 -0.0696 -0.9110 +25733TIP3 H232592 5.922 2.160 1.206 -0.3752 0.0155 -0.3509 +25734TIP3 OH232593 5.598 1.958 3.589 -0.0413 -0.2236 0.2855 +25734TIP3 H132594 5.601 1.870 3.551 -0.9196 -0.8606 1.6411 +25734TIP3 H232595 5.649 1.952 3.670 -0.6786 0.3313 0.7371 +25735TIP3 OH232596 5.395 6.854 11.599 -0.0904 0.7215 0.4693 +25735TIP3 H132597 5.352 6.815 11.674 0.5088 -0.3918 0.2484 +25735TIP3 H232598 5.459 6.915 11.636 -0.3093 0.7264 0.8358 +25736TIP3 OH232599 10.997 6.453 21.924 -0.1428 -0.2090 -0.1393 +25736TIP3 H132600 11.047 6.371 21.924 -0.6311 -0.5174 -0.5561 +25736TIP3 H232601 10.935 6.443 21.996 -1.2723 -0.8965 -1.1668 +25737TIP3 OH232602 7.719 10.938 2.202 0.2299 -0.1146 0.2232 +25737TIP3 H132603 7.684 10.875 2.264 -1.2561 -0.6052 -1.0532 +25737TIP3 H232604 7.703 10.899 2.116 3.3730 -0.0715 -0.5205 +25738TIP3 OH232605 3.099 1.552 2.716 0.0175 0.1867 -0.0666 +25738TIP3 H132606 3.025 1.494 2.702 0.4959 -0.6444 0.7223 +25738TIP3 H232607 3.061 1.629 2.760 -0.6516 0.5943 -1.3228 +25739TIP3 OH232608 8.816 3.247 12.617 -0.5154 0.0184 0.1175 +25739TIP3 H132609 8.821 3.250 12.522 0.8986 2.0840 0.1814 +25739TIP3 H232610 8.727 3.219 12.637 -0.3606 -2.0295 -1.7747 +25740TIP3 OH232611 2.560 11.633 21.290 -0.2819 0.3181 0.3954 +25740TIP3 H132612 2.640 11.595 21.255 0.9709 1.7351 1.5514 +25740TIP3 H232613 2.489 11.585 21.247 1.1692 -0.6122 -1.0665 +25741TIP3 OH232614 8.181 2.647 22.758 -0.2681 0.5091 0.0464 +25741TIP3 H132615 8.202 2.655 22.665 -0.9661 1.2508 -0.0609 +25741TIP3 H232616 8.239 2.710 22.801 1.0097 -0.7741 0.2870 +25742TIP3 OH232617 7.258 1.293 1.238 0.1118 -0.8999 -0.2584 +25742TIP3 H132618 7.290 1.257 1.156 -0.5553 -1.7570 -0.1588 +25742TIP3 H232619 7.328 1.352 1.268 1.0335 -1.7669 -0.6570 +25743TIP3 OH232620 3.588 9.184 1.550 0.1519 -0.5958 -0.6981 +25743TIP3 H132621 3.515 9.128 1.576 0.2327 -0.1920 0.4206 +25743TIP3 H232622 3.565 9.271 1.581 0.8080 -0.3356 -0.9157 +25744TIP3 OH232623 2.309 2.282 20.939 -0.1568 0.4309 -0.2098 +25744TIP3 H132624 2.396 2.319 20.923 -0.3837 1.8766 1.5364 +25744TIP3 H232625 2.294 2.223 20.865 1.4747 1.6590 -1.6086 +25745TIP3 OH232626 4.707 5.070 22.347 0.2861 0.6701 0.0279 +25745TIP3 H132627 4.674 5.117 22.423 1.0848 2.4155 -0.6382 +25745TIP3 H232628 4.802 5.070 22.358 0.2878 -1.3180 0.2639 +25746TIP3 OH232629 1.930 8.427 23.107 -0.5481 0.4889 0.5181 +25746TIP3 H132630 1.930 8.396 23.017 -1.7867 1.9975 -0.0616 +25746TIP3 H232631 1.844 8.402 23.141 -1.1152 2.1261 0.4035 +25747TIP3 OH232632 0.753 6.036 22.218 -0.3387 0.5047 -0.4917 +25747TIP3 H132633 0.705 6.113 22.190 -1.0447 -0.0321 -0.7946 +25747TIP3 H232634 0.751 5.978 22.142 -0.9761 -0.3593 0.1677 +25748TIP3 OH232635 11.186 10.404 1.262 -0.0948 0.3080 -0.3989 +25748TIP3 H132636 11.264 10.350 1.262 -0.4213 -0.2185 -2.0471 +25748TIP3 H232637 11.116 10.346 1.234 -1.2396 0.6193 1.5580 +25749TIP3 OH232638 4.928 6.923 2.876 -0.5678 0.1792 -0.0252 +25749TIP3 H132639 4.905 7.015 2.863 1.4754 0.8208 0.3942 +25749TIP3 H232640 4.923 6.884 2.789 0.4652 1.2097 -0.5759 +25750TIP3 OH232641 8.282 4.622 21.392 -0.2462 -0.5797 0.2405 +25750TIP3 H132642 8.367 4.598 21.429 -0.2345 -1.1581 -0.1365 +25750TIP3 H232643 8.301 4.647 21.302 0.0198 2.7818 1.0995 +25751TIP3 OH232644 5.292 2.481 21.183 -0.0732 -0.0482 0.3130 +25751TIP3 H132645 5.288 2.543 21.109 1.8633 -0.1785 0.0436 +25751TIP3 H232646 5.342 2.407 21.149 -0.7114 -0.9123 1.2257 +25752TIP3 OH232647 0.242 2.942 3.514 0.3408 0.2280 0.0043 +25752TIP3 H132648 0.334 2.916 3.505 0.2392 0.3169 -1.7651 +25752TIP3 H232649 0.236 3.025 3.465 -1.0583 -0.7781 -1.6650 +25753TIP3 OH232650 9.179 0.706 1.816 0.7391 0.3719 0.1232 +25753TIP3 H132651 9.106 0.711 1.878 1.5290 1.7551 0.9978 +25753TIP3 H232652 9.240 0.773 1.846 2.1903 -0.4787 -0.8308 +25754TIP3 OH232653 3.679 7.362 22.396 -0.4276 0.6486 0.3971 +25754TIP3 H132654 3.584 7.355 22.385 -0.5244 -0.4774 1.7760 +25754TIP3 H232655 3.693 7.361 22.490 0.9246 1.5454 0.2350 +25755TIP3 OH232656 11.480 9.658 13.074 0.2453 -0.1222 -0.1091 +25755TIP3 H132657 11.511 9.726 13.014 0.6709 -1.3042 -1.2934 +25755TIP3 H232658 11.549 9.592 13.072 0.3778 -0.0868 1.9312 +25756TIP3 OH232659 10.595 10.591 0.948 -0.5124 -0.0107 -0.1701 +25756TIP3 H132660 10.690 10.587 0.936 -0.2197 1.4503 1.3587 +25756TIP3 H232661 10.572 10.504 0.983 0.0950 -0.6809 -1.3632 +25757TIP3 OH232662 3.959 7.858 20.020 0.2167 0.5595 1.2352 +25757TIP3 H132663 4.008 7.879 19.941 -1.1924 -0.3299 0.0686 +25757TIP3 H232664 3.924 7.942 20.049 -0.4951 0.7055 0.0258 +25758TIP3 OH232665 8.394 1.296 22.384 0.0831 -0.4230 -0.3305 +25758TIP3 H132666 8.456 1.289 22.457 1.2782 0.2480 -1.2404 +25758TIP3 H232667 8.449 1.315 22.308 -1.2817 0.7521 -1.0830 +25759TIP3 OH232668 4.965 1.933 22.940 0.2957 -0.2984 -0.1604 +25759TIP3 H132669 5.013 1.850 22.937 0.3850 -0.2601 0.1884 +25759TIP3 H232670 4.873 1.907 22.951 0.4040 -0.3389 0.7297 +25760TIP3 OH232671 11.321 10.472 11.535 0.5101 -0.2099 -0.3425 +25760TIP3 H132672 11.412 10.443 11.529 0.5972 0.2997 -1.6944 +25760TIP3 H232673 11.303 10.516 11.452 -1.3381 -1.3612 -0.6403 +25761TIP3 OH232674 9.492 7.415 20.623 -0.1373 0.3695 -0.2349 +25761TIP3 H132675 9.526 7.500 20.595 -0.7131 0.1712 -1.6392 +25761TIP3 H232676 9.420 7.397 20.562 0.1463 -1.2443 -0.1385 +25762TIP3 OH232677 1.440 9.232 21.940 0.1453 0.0659 0.1149 +25762TIP3 H132678 1.517 9.286 21.955 0.3291 -0.6897 2.1433 +25762TIP3 H232679 1.467 9.169 21.873 1.5303 -0.6236 1.2888 +25763TIP3 OH232680 1.316 3.758 22.926 0.0236 -0.0497 0.3557 +25763TIP3 H132681 1.233 3.787 22.887 0.8156 0.2065 -1.2241 +25763TIP3 H232682 1.296 3.747 23.019 -1.9441 -0.6343 -0.0823 +25764TIP3 OH232683 6.358 5.995 22.197 -0.8000 -0.0361 0.0319 +25764TIP3 H132684 6.348 5.980 22.103 -1.8528 0.9132 -0.0311 +25764TIP3 H232685 6.268 5.991 22.232 -0.3703 -1.0338 1.1175 +25765TIP3 OH232686 7.760 11.370 4.401 -0.1962 0.3953 -0.5104 +25765TIP3 H132687 7.837 11.315 4.383 -0.3690 0.1079 -0.3914 +25765TIP3 H232688 7.687 11.323 4.359 -0.3826 0.4114 -0.2133 +25766TIP3 OH232689 3.940 7.847 10.730 0.1162 0.5411 -0.0052 +25766TIP3 H132690 3.945 7.756 10.759 0.4714 0.2280 -1.0066 +25766TIP3 H232691 4.010 7.891 10.778 -0.9295 0.5993 1.5197 +25767TIP3 OH232692 8.392 8.495 21.437 0.1135 0.2839 0.0830 +25767TIP3 H132693 8.349 8.565 21.486 0.3331 0.0667 0.5946 +25767TIP3 H232694 8.351 8.498 21.350 -0.0583 0.8785 0.1758 +25768TIP3 OH232695 3.406 8.539 8.910 0.0395 0.7497 0.0912 +25768TIP3 H132696 3.464 8.520 8.836 0.6125 0.5836 0.5827 +25768TIP3 H232697 3.331 8.583 8.870 1.1775 2.3316 -0.3763 +25769TIP3 OH232698 4.765 9.376 19.751 0.3408 0.1704 -0.2826 +25769TIP3 H132699 4.834 9.362 19.686 1.3484 -2.1761 1.1900 +25769TIP3 H232700 4.732 9.288 19.771 -1.5282 1.0378 0.7320 +25770TIP3 OH232701 11.346 6.095 2.473 0.0277 -0.4690 0.0062 +25770TIP3 H132702 11.268 6.104 2.528 0.5577 -0.4995 0.7694 +25770TIP3 H232703 11.346 6.004 2.445 0.2528 -0.6931 0.7165 +25771TIP3 OH232704 11.582 2.455 2.083 0.3252 -0.2890 0.4895 +25771TIP3 H132705 11.587 2.360 2.073 1.6409 -0.2045 0.1792 +25771TIP3 H232706 11.630 2.474 2.163 -0.3810 0.0808 0.8359 +25772TIP3 OH232707 2.117 10.276 22.894 -0.2083 -0.4666 0.4214 +25772TIP3 H132708 2.205 10.300 22.924 -0.1555 -1.0217 0.7117 +25772TIP3 H232709 2.100 10.337 22.822 0.3108 -0.1860 0.5248 +25773TIP3 OH232710 8.737 3.080 10.248 -0.0487 0.0856 0.3141 +25773TIP3 H132711 8.742 3.164 10.293 0.9984 -0.4785 1.3095 +25773TIP3 H232712 8.652 3.081 10.204 -0.1608 1.5453 0.5258 +25774TIP3 OH232713 3.221 7.681 23.275 0.5792 0.0615 -0.3250 +25774TIP3 H132714 3.297 7.719 23.318 -0.2946 0.5877 0.8194 +25774TIP3 H232715 3.226 7.710 23.184 0.6291 1.8415 0.2263 +25775TIP3 OH232716 2.786 10.821 0.215 0.0115 -0.3537 -0.2230 +25775TIP3 H132717 2.709 10.786 0.261 -0.3099 0.6482 0.0131 +25775TIP3 H232718 2.793 10.911 0.245 0.8022 -0.1897 -0.8743 +25776TIP3 OH232719 2.616 1.496 0.241 -0.9773 0.1313 0.4307 +25776TIP3 H132720 2.655 1.438 0.175 1.0039 0.3973 1.3002 +25776TIP3 H232721 2.525 1.466 0.249 -0.6796 -1.2359 -0.8998 +25777TIP3 OH232722 10.102 2.976 13.450 -0.3486 -0.5102 -0.0018 +25777TIP3 H132723 10.084 2.895 13.497 2.1982 -1.6929 -0.8485 +25777TIP3 H232724 10.147 3.032 13.513 -0.2226 -0.6183 0.0047 +25778TIP3 OH232725 3.201 8.952 22.121 -0.2540 -0.4322 -0.8250 +25778TIP3 H132726 3.110 8.948 22.090 0.7507 -0.7342 -4.1097 +25778TIP3 H232727 3.218 8.864 22.154 -0.8541 -0.7075 -1.2176 +25779TIP3 OH232728 3.709 2.582 7.889 -0.4677 -0.9342 0.1328 +25779TIP3 H132729 3.618 2.553 7.886 -1.1502 0.7133 2.5460 +25779TIP3 H232730 3.750 2.527 7.956 -0.5477 0.4235 1.3335 +25780TIP3 OH232731 1.047 1.284 20.078 -1.1654 0.2811 -0.1264 +25780TIP3 H132732 0.978 1.348 20.097 -1.6852 -0.7451 1.5684 +25780TIP3 H232733 1.015 1.238 20.000 -0.7899 2.0000 -1.3771 +25781TIP3 OH232734 3.851 5.427 20.262 -0.3684 -0.1789 0.0527 +25781TIP3 H132735 3.946 5.431 20.251 -0.3410 -0.7181 0.0771 +25781TIP3 H232736 3.829 5.508 20.309 -0.0947 0.6308 -1.1561 +25782TIP3 OH232737 9.107 6.372 22.278 0.3047 -0.1273 0.4016 +25782TIP3 H132738 9.056 6.366 22.197 2.5694 -0.9091 -1.0650 +25782TIP3 H232739 9.128 6.465 22.285 -5.4703 1.4659 3.9830 +25783TIP3 OH232740 2.261 9.431 21.356 -0.1055 0.4885 -0.4934 +25783TIP3 H132741 2.228 9.396 21.438 -1.3868 1.0005 -0.7696 +25783TIP3 H232742 2.304 9.356 21.314 0.4082 0.1772 0.5392 +25784TIP3 OH232743 6.683 8.302 1.068 0.5109 0.2074 0.5103 +25784TIP3 H132744 6.722 8.250 0.998 -3.1199 -1.7959 -0.2619 +25784TIP3 H232745 6.705 8.255 1.148 -2.0594 -2.3300 -0.1133 +25785TIP3 OH232746 2.218 2.814 20.638 0.3661 0.3358 0.0741 +25785TIP3 H132747 2.231 2.745 20.703 -0.0728 1.2388 1.1472 +25785TIP3 H232748 2.306 2.836 20.608 0.4306 -2.1547 -1.9173 +25786TIP3 OH232749 0.610 0.618 13.166 -0.1809 -0.4073 -0.0755 +25786TIP3 H132750 0.524 0.591 13.136 -1.8708 1.4636 2.6582 +25786TIP3 H232751 0.598 0.709 13.194 2.5084 -0.2884 1.0097 +25787TIP3 OH232752 6.926 11.429 20.924 0.3049 -0.2488 0.2693 +25787TIP3 H132753 6.910 11.521 20.942 -1.1223 -0.4973 0.4016 +25787TIP3 H232754 6.968 11.396 21.003 -2.6436 -0.5232 1.8826 +25788TIP3 OH232755 6.986 8.282 14.551 -0.1171 0.1225 0.2337 +25788TIP3 H132756 6.928 8.324 14.488 0.7668 -0.5971 -1.1157 +25788TIP3 H232757 6.962 8.320 14.636 -0.0938 2.5026 -0.7523 +25789TIP3 OH232758 11.031 0.026 20.408 0.0706 0.3911 -0.1778 +25789TIP3 H132759 11.057 0.092 20.343 1.7769 0.5029 0.5576 +25789TIP3 H232760 11.034 0.073 20.491 -0.3655 -0.1968 0.1738 +25790TIP3 OH232761 9.919 5.722 21.893 0.5123 0.2279 -0.0187 +25790TIP3 H132762 9.882 5.712 21.981 0.6487 -2.3497 -0.1793 +25790TIP3 H232763 9.852 5.769 21.844 0.3311 1.4903 1.3718 +25791TIP3 OH232764 10.697 2.280 3.467 -0.3602 0.0099 -0.2839 +25791TIP3 H132765 10.772 2.330 3.500 -1.4899 2.1184 -0.7338 +25791TIP3 H232766 10.622 2.339 3.480 -2.2448 -2.5590 1.5643 +25792TIP3 OH232767 8.570 9.411 0.241 -0.0633 0.3340 -0.2315 +25792TIP3 H132768 8.519 9.355 0.183 0.1810 0.1228 -0.2466 +25792TIP3 H232769 8.518 9.490 0.251 -0.5870 -0.0445 0.0790 +25793TIP3 OH232770 10.146 2.043 20.158 -0.3653 -0.6546 0.3647 +25793TIP3 H132771 10.200 1.975 20.118 1.1907 0.6637 0.1269 +25793TIP3 H232772 10.077 2.060 20.094 0.7059 -0.2541 -0.7168 +25794TIP3 OH232773 5.884 9.757 22.563 -0.2074 -0.5554 -0.3767 +25794TIP3 H132774 5.865 9.663 22.566 -0.9001 -0.5465 -2.5258 +25794TIP3 H232775 5.979 9.761 22.553 -0.1470 -1.0108 -0.0398 +25795TIP3 OH232776 4.903 7.016 19.782 -0.1399 -0.2141 -0.2057 +25795TIP3 H132777 4.841 7.010 19.855 -0.0989 1.3436 -0.0127 +25795TIP3 H232778 4.962 7.087 19.807 0.7935 -0.6613 -1.0860 +25796TIP3 OH232779 1.773 4.653 1.655 -0.1852 -0.0303 -0.1675 +25796TIP3 H132780 1.866 4.676 1.648 -0.2972 0.1940 -1.0442 +25796TIP3 H232781 1.734 4.724 1.706 0.0464 0.0991 -0.1707 +25797TIP3 OH232782 2.977 9.900 19.235 0.1119 0.3152 -0.5215 +25797TIP3 H132783 2.946 9.974 19.287 1.2138 0.8189 -0.5453 +25797TIP3 H232784 2.944 9.918 19.147 -1.1055 -0.1397 -0.1710 +25798TIP3 OH232785 11.232 3.309 19.766 0.0278 -0.0372 -0.1425 +25798TIP3 H132786 11.311 3.290 19.717 0.6146 -0.2846 0.8618 +25798TIP3 H232787 11.168 3.244 19.736 -0.0552 0.6392 -1.5066 +25799TIP3 OH232788 3.395 8.954 20.447 -0.3381 -0.4974 0.3328 +25799TIP3 H132789 3.336 8.928 20.517 -0.9962 -0.8284 -0.3332 +25799TIP3 H232790 3.359 8.913 20.368 -0.0755 0.5297 -0.3412 +25800TIP3 OH232791 2.887 6.691 1.441 -0.2132 -0.3519 -0.6769 +25800TIP3 H132792 2.831 6.633 1.389 1.0607 -0.7488 -1.6793 +25800TIP3 H232793 2.846 6.777 1.434 -0.8761 -0.6980 -1.1086 +25801TIP3 OH232794 3.032 10.542 7.981 0.3204 0.0040 -0.3076 +25801TIP3 H132795 3.050 10.541 8.075 -0.4092 -0.9154 -0.1619 +25801TIP3 H232796 3.108 10.499 7.942 0.6011 0.3390 -0.1341 +25802TIP3 OH232797 6.626 2.000 16.367 -0.4558 -0.2376 -0.0591 +25802TIP3 H132798 6.646 2.078 16.315 -0.3900 -0.1218 0.1402 +25802TIP3 H232799 6.544 1.967 16.329 -0.1181 -0.4687 -0.5903 +25803TIP3 OH232800 7.287 5.970 19.820 -0.0407 -0.7711 0.1614 +25803TIP3 H132801 7.315 5.945 19.731 -1.8752 1.8647 -1.3008 +25803TIP3 H232802 7.369 5.982 19.867 1.2508 1.3929 -2.3460 +25804TIP3 OH232803 5.790 8.056 0.141 -0.3384 -0.2990 0.2923 +25804TIP3 H132804 5.833 8.140 0.129 -0.8650 -0.0659 0.0244 +25804TIP3 H232805 5.812 8.006 0.062 -0.5752 -0.1736 0.1473 +25805TIP3 OH232806 2.412 10.796 3.062 -0.2029 -0.7468 -0.1790 +25805TIP3 H132807 2.421 10.884 3.026 1.4150 -0.9296 -0.2879 +25805TIP3 H232808 2.369 10.808 3.146 0.0760 0.1519 -0.1608 +25806TIP3 OH232809 3.820 7.688 1.393 0.1950 0.0912 -0.4102 +25806TIP3 H132810 3.823 7.613 1.333 -0.5296 0.5769 -1.0712 +25806TIP3 H232811 3.846 7.763 1.339 2.5365 0.1073 0.6378 +25807TIP3 OH232812 10.655 6.304 18.969 0.2418 0.4129 -0.2082 +25807TIP3 H132813 10.650 6.353 19.050 0.1217 -0.6655 0.4599 +25807TIP3 H232814 10.642 6.213 18.995 -1.2741 0.1756 -1.6053 +25808TIP3 OH232815 1.373 3.000 23.253 -0.1546 -0.5687 -0.4159 +25808TIP3 H132816 1.419 3.035 23.177 -0.2924 1.8561 0.5205 +25808TIP3 H232817 1.311 3.069 23.277 -0.5583 -1.5303 1.5204 +25809TIP3 OH232818 3.837 6.954 1.529 0.6972 0.3697 -0.6450 +25809TIP3 H132819 3.757 6.905 1.511 -0.0250 1.1777 0.2578 +25809TIP3 H232820 3.877 6.966 1.443 1.1840 -2.2070 -0.8603 +25810TIP3 OH232821 8.331 2.189 4.153 -0.1102 0.4816 -0.3229 +25810TIP3 H132822 8.324 2.274 4.197 -3.0884 0.1066 0.1589 +25810TIP3 H232823 8.402 2.144 4.199 0.0539 1.8951 0.8797 +25811TIP3 OH232824 11.512 8.783 2.440 0.0362 0.0525 0.6691 +25811TIP3 H132825 11.455 8.849 2.480 0.5045 0.2102 1.0790 +25811TIP3 H232826 11.600 8.804 2.471 0.4187 0.1964 -0.4752 +25812TIP3 OH232827 9.142 2.262 13.947 -0.4532 -0.3315 -0.5337 +25812TIP3 H132828 9.075 2.328 13.968 -0.4029 -0.2081 -0.7624 +25812TIP3 H232829 9.101 2.179 13.971 0.4487 -0.0567 2.2697 +25813TIP3 OH232830 11.150 5.493 1.399 0.5232 -0.0056 -0.4652 +25813TIP3 H132831 11.069 5.543 1.389 0.1967 -0.5844 -0.8177 +25813TIP3 H232832 11.211 5.534 1.337 -0.0365 -0.6189 -1.4516 +25814TIP3 OH232833 4.805 9.667 2.696 -0.1430 -0.6090 -0.4325 +25814TIP3 H132834 4.724 9.718 2.691 0.9123 1.0360 -2.3924 +25814TIP3 H232835 4.872 9.724 2.658 1.8646 -2.1141 0.6174 +25815TIP3 OH232836 7.719 1.405 3.233 0.2013 0.2060 0.3866 +25815TIP3 H132837 7.779 1.335 3.259 1.5394 1.6530 1.4014 +25815TIP3 H232838 7.639 1.389 3.283 0.6223 -0.3691 0.8789 +25816TIP3 OH232839 8.944 11.004 22.390 0.6129 0.6873 -0.4451 +25816TIP3 H132840 8.888 11.049 22.453 -1.6958 -0.4280 -1.5810 +25816TIP3 H232841 9.017 11.064 22.376 -0.5649 2.4931 0.6753 +25817TIP3 OH232842 8.696 5.530 0.551 0.5262 0.2948 -0.4242 +25817TIP3 H132843 8.613 5.484 0.532 -0.3524 1.4449 0.4792 +25817TIP3 H232844 8.722 5.568 0.467 0.8511 -1.1494 -1.0090 +25818TIP3 OH232845 4.546 6.395 20.970 0.4765 0.5547 -0.2207 +25818TIP3 H132846 4.594 6.465 21.014 -0.0454 -0.6867 2.4840 +25818TIP3 H232847 4.607 6.322 20.966 -0.2018 -0.0677 0.5285 +25819TIP3 OH232848 1.803 11.347 19.760 0.2228 -0.1835 0.3776 +25819TIP3 H132849 1.795 11.292 19.838 -2.3268 -1.1081 -0.4218 +25819TIP3 H232850 1.714 11.354 19.726 0.9937 1.6025 -1.5196 +25820TIP3 OH232851 5.149 3.772 11.013 0.0659 0.1532 0.2799 +25820TIP3 H132852 5.176 3.760 11.103 0.1915 -0.0243 0.2188 +25820TIP3 H232853 5.053 3.767 11.015 0.0853 -0.2025 0.3508 +25821TIP3 OH232854 3.301 4.166 0.032 0.2257 -0.3777 -0.4588 +25821TIP3 H132855 3.279 4.213 0.112 -0.0930 -1.8157 0.3447 +25821TIP3 H232856 3.229 4.184 -0.028 -0.9092 -1.3779 0.5394 +25822TIP3 OH232857 4.966 0.310 20.627 -0.4991 -0.5637 0.2906 +25822TIP3 H132858 4.925 0.386 20.585 1.4827 0.1463 -0.4298 +25822TIP3 H232859 4.899 0.242 20.622 -1.0931 0.1137 -2.1740 +25823TIP3 OH232860 6.687 7.778 21.899 0.6560 0.0199 -0.0101 +25823TIP3 H132861 6.616 7.842 21.889 -0.8992 -1.8955 -2.2057 +25823TIP3 H232862 6.682 7.750 21.990 -0.0209 1.4371 0.4106 +25824TIP3 OH232863 8.459 6.532 12.882 0.3979 -0.0082 -0.0118 +25824TIP3 H132864 8.534 6.504 12.935 0.4636 2.5358 1.3857 +25824TIP3 H232865 8.402 6.576 12.944 -2.4788 -2.0798 -0.9820 +25825TIP3 OH232866 4.580 3.043 1.201 -0.3898 0.3543 -0.0769 +25825TIP3 H132867 4.667 3.060 1.165 0.0472 -1.6124 -0.0417 +25825TIP3 H232868 4.594 2.978 1.269 -1.8468 0.2897 0.1936 +25826TIP3 OH232869 0.219 6.789 23.552 0.0384 0.5571 -0.0218 +25826TIP3 H132870 0.274 6.734 23.496 -0.5775 0.1879 -0.2749 +25826TIP3 H232871 0.277 6.815 23.624 0.4286 -0.1873 -0.0537 +25827TIP3 OH232872 0.380 2.959 21.892 0.3168 -0.6478 -0.5419 +25827TIP3 H132873 0.391 2.884 21.833 -0.3380 -1.2343 0.0568 +25827TIP3 H232874 0.452 3.018 21.870 2.1119 -2.3610 0.3386 +25828TIP3 OH232875 3.092 2.063 23.035 -0.4538 -0.3877 -0.2322 +25828TIP3 H132876 3.114 2.145 22.991 -0.9903 -0.7671 -1.2307 +25828TIP3 H232877 3.063 2.090 23.123 0.0032 0.4266 -0.3205 +25829TIP3 OH232878 8.987 2.690 21.139 -0.5041 -0.6305 -0.1265 +25829TIP3 H132879 8.967 2.693 21.232 -0.5099 1.2899 -0.1377 +25829TIP3 H232880 8.928 2.625 21.102 -0.9808 -0.9033 1.0985 +25830TIP3 OH232881 6.162 0.471 4.262 0.5122 -0.2293 0.5667 +25830TIP3 H132882 6.152 0.479 4.167 0.1830 0.6069 0.6670 +25830TIP3 H232883 6.185 0.559 4.292 2.1534 -0.8052 1.0913 +25831TIP3 OH232884 6.718 1.310 2.463 -0.1881 0.0735 0.5256 +25831TIP3 H132885 6.671 1.348 2.388 -2.2425 0.9913 2.1525 +25831TIP3 H232886 6.790 1.262 2.424 0.0763 2.1998 -1.9373 +25832TIP3 OH232887 1.659 5.404 0.197 -0.1871 -0.4298 0.0214 +25832TIP3 H132888 1.734 5.463 0.190 -0.9071 0.7151 1.4827 +25832TIP3 H232889 1.613 5.414 0.114 -0.0174 0.7039 0.0450 +25833TIP3 OH232890 6.254 4.175 3.394 0.0060 -0.2281 -0.0930 +25833TIP3 H132891 6.345 4.173 3.422 -0.5063 -2.0600 1.6939 +25833TIP3 H232892 6.248 4.106 3.328 -0.2587 -0.7336 0.4514 +25834TIP3 OH232893 7.538 8.762 23.348 0.2927 -0.2028 -0.1007 +25834TIP3 H132894 7.494 8.824 23.290 0.4051 -2.4392 -2.8208 +25834TIP3 H232895 7.601 8.717 23.292 1.7218 -1.3327 2.2306 +25835TIP3 OH232896 4.515 0.465 21.356 -0.1512 0.3113 0.0247 +25835TIP3 H132897 4.463 0.539 21.323 0.4082 0.4226 -0.6334 +25835TIP3 H232898 4.532 0.411 21.278 0.7893 0.3301 0.2038 +25836TIP3 OH232899 0.145 5.949 0.391 -0.5426 -0.1134 -0.3844 +25836TIP3 H132900 0.240 5.958 0.387 -0.5393 -0.5238 -2.2243 +25836TIP3 H232901 0.113 6.039 0.397 -0.0571 0.1265 -1.2004 +25837TIP3 OH232902 8.042 10.122 23.361 0.5056 0.4423 -0.4923 +25837TIP3 H132903 8.054 10.166 23.277 0.2122 0.1389 -0.6951 +25837TIP3 H232904 7.979 10.177 23.408 0.2963 0.3501 -0.6647 +25838TIP3 OH232905 11.344 7.010 1.467 0.4603 -0.1457 -0.6972 +25838TIP3 H132906 11.317 6.929 1.511 -1.9316 1.1951 0.5422 +25838TIP3 H232907 11.357 7.072 1.539 0.7113 0.9693 -1.6776 +25839TIP3 OH232908 6.275 9.829 0.563 0.2329 0.3213 0.0890 +25839TIP3 H132909 6.233 9.752 0.524 2.3063 -0.4787 -0.7547 +25839TIP3 H232910 6.313 9.876 0.489 -0.2113 1.6649 0.6907 +25840TIP3 OH232911 7.555 10.471 11.995 -0.0531 0.4614 -0.6533 +25840TIP3 H132912 7.586 10.550 11.951 1.7535 -0.3268 -0.8858 +25840TIP3 H232913 7.494 10.503 12.061 1.7155 2.2222 0.2663 +25841TIP3 OH232914 6.290 7.205 2.006 -0.3105 -0.1942 0.1564 +25841TIP3 H132915 6.362 7.196 1.943 -0.1748 -0.5984 0.3640 +25841TIP3 H232916 6.254 7.292 1.989 0.3845 0.1139 0.2086 +25842TIP3 OH232917 3.107 11.167 3.023 0.3321 -0.0062 0.5594 +25842TIP3 H132918 3.023 11.198 2.989 0.8509 0.8371 -0.0007 +25842TIP3 H232919 3.095 11.164 3.118 0.0735 1.3630 0.5856 +25843TIP3 OH232920 7.016 6.884 3.494 0.2959 0.0315 -0.3344 +25843TIP3 H132921 7.032 6.820 3.425 -1.3296 -0.4803 -0.2750 +25843TIP3 H232922 6.987 6.832 3.569 0.2825 0.7364 0.1662 +25844TIP3 OH232923 4.534 11.364 1.291 0.0155 0.3382 0.1867 +25844TIP3 H132924 4.615 11.411 1.270 0.6068 -0.9032 -0.3897 +25844TIP3 H232925 4.555 11.272 1.276 -1.2512 -0.0836 0.8715 +25845TIP3 OH232926 8.409 2.603 14.786 -0.7305 0.5624 -0.0715 +25845TIP3 H132927 8.465 2.654 14.728 0.0716 0.3407 0.4890 +25845TIP3 H232928 8.468 2.574 14.856 -1.9395 2.0520 1.6480 +25846TIP3 OH232929 6.634 10.092 21.898 0.1468 0.2215 -0.6190 +25846TIP3 H132930 6.681 10.036 21.836 -1.5283 -1.2013 -0.7036 +25846TIP3 H232931 6.638 10.044 21.980 4.2030 3.0673 1.1693 +25847TIP3 OH232932 2.053 4.325 21.073 0.1858 -0.0229 0.0964 +25847TIP3 H132933 2.122 4.259 21.083 1.4479 1.1785 -0.3338 +25847TIP3 H232934 2.100 4.409 21.071 -1.4610 1.0187 1.8964 +25848TIP3 OH232935 9.526 9.508 20.591 -0.3703 0.3134 0.1304 +25848TIP3 H132936 9.533 9.413 20.579 0.6573 0.5378 -1.3277 +25848TIP3 H232937 9.555 9.522 20.682 -0.2094 -0.7306 0.2587 +25849TIP3 OH232938 6.384 3.552 2.075 0.2494 -0.3699 0.0263 +25849TIP3 H132939 6.363 3.536 2.167 -0.7053 -0.7238 -0.2465 +25849TIP3 H232940 6.327 3.624 2.050 -1.1438 -1.7159 -0.8757 +25850TIP3 OH232941 0.843 3.840 4.119 0.2696 -0.2900 -0.9943 +25850TIP3 H132942 0.929 3.819 4.155 -0.5094 0.3010 1.3471 +25850TIP3 H232943 0.860 3.904 4.050 1.6746 -0.0468 -0.4385 +25851TIP3 OH232944 2.040 7.840 13.072 0.1494 0.2414 0.1704 +25851TIP3 H132945 1.983 7.914 13.052 -1.7339 -1.3481 -0.5766 +25851TIP3 H232946 1.981 7.769 13.097 1.8702 -1.1315 0.5715 +25852TIP3 OH232947 11.367 10.861 21.772 -0.1887 0.1562 -0.6624 +25852TIP3 H132948 11.443 10.916 21.792 1.3595 -1.5480 -1.5926 +25852TIP3 H232949 11.298 10.894 21.830 0.7930 2.7265 -0.8331 +25853TIP3 OH232950 5.751 5.431 8.925 0.3062 0.3155 0.0965 +25853TIP3 H132951 5.790 5.472 8.848 0.0360 -0.0851 -0.2617 +25853TIP3 H232952 5.687 5.494 8.956 1.6966 1.2816 1.0983 +25854TIP3 OH232953 11.713 9.440 0.638 0.4227 0.1490 0.0589 +25854TIP3 H132954 11.718 9.346 0.658 0.0027 -0.1435 -1.1488 +25854TIP3 H232955 11.667 9.478 0.713 -0.4148 -0.7841 0.0399 +25855TIP3 OH232956 5.681 11.129 2.264 0.2651 0.3500 0.1268 +25855TIP3 H132957 5.638 11.212 2.284 -0.6504 -0.4006 1.4575 +25855TIP3 H232958 5.762 11.132 2.314 0.5650 0.7190 -0.3752 +25856TIP3 OH232959 2.279 7.913 20.199 1.6699 -0.3880 -0.6816 +25856TIP3 H132960 2.225 7.845 20.160 -0.1629 -0.3617 1.5371 +25856TIP3 H232961 2.281 7.983 20.134 -0.4245 -0.7014 -1.1493 +25857TIP3 OH232962 4.855 3.924 2.922 -0.2053 0.5808 -0.0307 +25857TIP3 H132963 4.858 3.860 2.993 1.9788 -1.1896 -1.6087 +25857TIP3 H232964 4.773 3.972 2.937 -1.1797 -1.5492 2.0926 +25858TIP3 OH232965 2.981 2.200 10.899 0.3543 -0.4003 0.1291 +25858TIP3 H132966 3.017 2.286 10.920 0.4366 -0.5188 0.4750 +25858TIP3 H232967 3.040 2.138 10.942 0.1562 -0.6214 0.0836 +25859TIP3 OH232968 8.709 0.141 3.542 -0.3814 0.3982 -0.1938 +25859TIP3 H132969 8.771 0.202 3.500 0.4510 -1.1695 -1.3551 +25859TIP3 H232970 8.765 0.084 3.595 -0.9771 -0.2253 -0.2298 +25860TIP3 OH232971 11.078 4.705 1.858 0.3373 0.7161 0.6686 +25860TIP3 H132972 11.156 4.707 1.803 1.8090 0.9581 2.6902 +25860TIP3 H232973 11.031 4.785 1.835 0.6668 0.5938 -0.5311 +25861TIP3 OH232974 7.803 11.001 2.583 0.1600 0.2246 -0.1393 +25861TIP3 H132975 7.880 10.996 2.640 -0.2100 -0.7845 0.2880 +25861TIP3 H232976 7.782 11.094 2.580 0.6526 0.3751 0.7433 +25862TIP3 OH232977 11.282 3.998 9.933 -0.1318 -0.2238 0.1923 +25862TIP3 H132978 11.270 4.065 10.000 2.4622 -0.3977 0.9537 +25862TIP3 H232979 11.237 3.921 9.968 0.2084 0.0239 1.2231 +25863TIP3 OH232980 0.041 9.296 2.653 -0.3764 -0.4765 -0.5489 +25863TIP3 H132981 0.017 9.218 2.702 -0.1785 0.1099 0.4977 +25863TIP3 H232982 -0.037 9.317 2.601 0.2059 -2.4927 -2.3994 +25864TIP3 OH232983 3.384 8.487 14.437 0.2930 -0.0630 0.5483 +25864TIP3 H132984 3.407 8.396 14.417 0.2904 0.0539 -0.0078 +25864TIP3 H232985 3.443 8.539 14.382 -0.8790 0.2497 -0.4679 +25865TIP3 OH232986 1.866 7.465 21.241 -0.6513 0.3487 -0.7357 +25865TIP3 H132987 1.943 7.516 21.264 -1.5937 0.7703 1.9022 +25865TIP3 H232988 1.801 7.531 21.214 -1.9805 0.8544 2.9935 +25866TIP3 OH232989 9.376 10.900 21.910 -0.0590 0.5104 -0.3124 +25866TIP3 H132990 9.441 10.969 21.926 -0.3050 0.7633 -0.3907 +25866TIP3 H232991 9.421 10.837 21.855 0.2734 0.4473 0.0296 +25867TIP3 OH232992 0.842 2.576 2.517 -0.4451 0.5236 -0.2233 +25867TIP3 H132993 0.877 2.500 2.471 0.8272 0.3327 1.0007 +25867TIP3 H232994 0.881 2.571 2.604 -0.7224 2.3163 0.0313 +25868TIP3 OH232995 6.186 9.080 20.763 0.1207 -0.2379 -0.0038 +25868TIP3 H132996 6.247 9.025 20.812 0.1066 -0.3238 -0.0835 +25868TIP3 H232997 6.103 9.073 20.810 0.2734 0.1970 0.3329 +25869TIP3 OH232998 1.613 0.899 21.569 -0.0192 0.1931 -0.4454 +25869TIP3 H132999 1.631 0.926 21.659 -1.3389 -2.3264 0.6912 +25869TIP3 H233000 1.673 0.827 21.553 -0.2305 0.2019 -1.3661 +25870TIP3 OH233001 11.699 4.176 0.400 -0.3913 -0.0737 0.6591 +25870TIP3 H133002 11.706 4.182 0.304 -2.2803 -0.5735 0.4653 +25870TIP3 H233003 11.672 4.264 0.428 0.3455 0.1250 0.7721 +25871TIP3 OH233004 5.535 8.115 14.436 0.2728 -0.2838 0.6521 +25871TIP3 H133005 5.576 8.033 14.464 0.8595 0.1321 1.0387 +25871TIP3 H233006 5.609 8.173 14.418 -0.1408 0.1696 0.4007 +25872TIP3 OH233007 6.917 9.722 22.337 -0.3464 0.2740 -0.3817 +25872TIP3 H133008 6.930 9.655 22.270 1.6654 -0.1159 0.3322 +25872TIP3 H233009 6.936 9.678 22.420 -1.1283 1.1771 0.3076 +25873TIP3 OH233010 8.879 3.725 8.159 -0.2660 0.0759 0.0363 +25873TIP3 H133011 8.908 3.707 8.249 0.3105 2.0978 0.3074 +25873TIP3 H233012 8.959 3.723 8.107 -0.3030 0.8661 -0.0642 +25874TIP3 OH233013 10.891 5.574 4.181 0.3075 -0.0754 -0.1102 +25874TIP3 H133014 10.956 5.551 4.246 -1.1283 0.4810 1.5969 +25874TIP3 H233015 10.807 5.557 4.223 -0.6919 1.4886 -1.3437 +25875TIP3 OH233016 0.306 10.249 0.716 -0.1705 0.7487 -0.2528 +25875TIP3 H133017 0.292 10.156 0.736 0.1242 0.5235 -1.0331 +25875TIP3 H233018 0.395 10.267 0.746 -0.6427 1.1030 0.9858 +25876TIP3 OH233019 5.651 1.302 2.257 0.0224 0.7360 -0.0575 +25876TIP3 H133020 5.665 1.341 2.171 -0.8152 2.2888 0.4583 +25876TIP3 H233021 5.569 1.255 2.249 -0.4847 1.5720 0.0884 +25877TIP3 OH233022 0.044 3.126 3.047 0.1204 -0.9672 -0.1508 +25877TIP3 H133023 0.066 3.219 3.042 1.6503 -1.3482 -1.4146 +25877TIP3 H233024 -0.045 3.120 3.013 -0.4020 0.1499 0.9854 +25878TIP3 OH233025 2.363 11.307 3.658 -0.5124 -0.0726 -0.4333 +25878TIP3 H133026 2.288 11.278 3.710 0.4239 1.2161 1.8133 +25878TIP3 H233027 2.328 11.377 3.603 -1.2841 -0.5841 -0.6121 +25879TIP3 OH233028 0.090 8.371 2.642 -0.3728 0.3089 0.3114 +25879TIP3 H133029 0.057 8.438 2.582 -1.3863 -0.4237 0.0060 +25879TIP3 H233030 0.089 8.412 2.728 0.1795 1.0681 -0.0355 +25880TIP3 OH233031 7.929 1.830 2.261 -0.2235 -0.3970 0.3310 +25880TIP3 H133032 7.982 1.897 2.217 -1.7643 1.6439 1.4558 +25880TIP3 H233033 7.993 1.768 2.295 1.2035 -0.0726 -1.5822 +25881TIP3 OH233034 9.922 3.037 20.329 0.2353 -0.2786 0.5562 +25881TIP3 H133035 9.851 3.055 20.267 2.1741 0.2483 -1.6748 +25881TIP3 H233036 9.950 3.123 20.360 0.7003 -0.3963 0.4642 +25882TIP3 OH233037 8.278 6.279 0.803 0.5885 -0.5562 -0.2270 +25882TIP3 H133038 8.221 6.258 0.877 1.6869 -0.7738 0.5812 +25882TIP3 H233039 8.360 6.234 0.823 0.9291 -0.5514 -1.5489 +25883TIP3 OH233040 8.003 10.047 4.395 -0.2176 -0.0059 0.0807 +25883TIP3 H133041 7.981 10.139 4.380 1.9927 0.7880 1.2172 +25883TIP3 H233042 8.029 10.044 4.487 0.4809 -1.5957 -0.1414 +25884TIP3 OH233043 2.641 7.056 22.732 -0.1846 0.1115 0.5457 +25884TIP3 H133044 2.729 7.066 22.766 0.9171 -4.8011 -0.1336 +25884TIP3 H233045 2.649 7.075 22.639 0.5918 -1.5093 0.2352 +25885TIP3 OH233046 0.938 2.859 0.540 -0.7913 0.4413 0.2456 +25885TIP3 H133047 0.984 2.844 0.458 -0.8871 0.0846 0.2516 +25885TIP3 H233048 0.854 2.813 0.529 -0.6308 0.0259 0.6991 +25886TIP3 OH233049 8.688 7.214 12.866 -0.5336 0.6329 -0.3793 +25886TIP3 H133050 8.699 7.217 12.771 0.5641 2.1168 -0.2311 +25886TIP3 H233051 8.756 7.154 12.896 -2.4995 -1.9224 -0.6828 +25887TIP3 OH233052 3.090 10.977 10.101 -0.2638 -0.4658 0.3657 +25887TIP3 H133053 3.164 10.918 10.117 0.0907 0.1771 1.1762 +25887TIP3 H233054 3.018 10.918 10.078 0.8464 -1.0141 -2.0244 +25888TIP3 OH233055 9.348 11.696 0.499 -0.0436 -0.1737 0.3486 +25888TIP3 H133056 9.312 11.623 0.550 0.9869 -0.8394 0.1515 +25888TIP3 H233057 9.435 11.665 0.471 0.2600 0.9957 -0.0384 +25889TIP3 OH233058 6.835 9.365 22.259 0.4663 -0.0052 -0.0154 +25889TIP3 H133059 6.848 9.298 22.192 -2.4157 -0.6049 -0.0956 +25889TIP3 H233060 6.863 9.447 22.217 2.5458 -0.8885 -0.4615 +25890TIP3 OH233061 11.546 1.295 20.907 0.3867 0.0112 -0.2896 +25890TIP3 H133062 11.560 1.307 21.001 1.5020 -0.9627 -0.3180 +25890TIP3 H233063 11.529 1.202 20.896 0.3388 0.0994 -1.0689 +25891TIP3 OH233064 9.591 0.531 22.081 0.6490 -0.0132 0.2357 +25891TIP3 H133065 9.564 0.441 22.096 -0.5257 0.4737 1.2198 +25891TIP3 H233066 9.547 0.556 22.000 -0.4018 0.1902 0.8549 +25892TIP3 OH233067 9.594 0.626 2.282 0.0018 -0.5247 0.0207 +25892TIP3 H133068 9.632 0.673 2.207 0.5456 -0.5534 0.2735 +25892TIP3 H233069 9.543 0.692 2.329 -0.7879 -0.6279 -0.6673 +25893TIP3 OH233070 1.899 4.174 1.036 1.2399 0.3980 0.1540 +25893TIP3 H133071 1.962 4.180 1.108 1.2202 -0.4810 0.2531 +25893TIP3 H233072 1.814 4.183 1.079 1.1358 -1.6036 0.4913 +25894TIP3 OH233073 11.480 2.950 22.302 0.1048 0.5055 -0.1887 +25894TIP3 H133074 11.527 3.027 22.271 0.0654 0.8523 0.6131 +25894TIP3 H233075 11.391 2.981 22.321 0.4602 0.5963 1.4754 +25895TIP3 OH233076 10.000 7.401 21.926 -0.0299 0.2191 -0.1361 +25895TIP3 H133077 10.058 7.411 22.002 -1.3529 0.9211 0.8295 +25895TIP3 H233078 9.916 7.376 21.964 -0.6381 0.2789 -1.4080 +25896TIP3 OH233079 8.278 11.311 23.459 -0.2220 -0.1397 0.5975 +25896TIP3 H133080 8.359 11.283 23.503 -0.4355 -0.6143 0.6974 +25896TIP3 H233081 8.269 11.250 23.385 -1.5052 -1.3386 1.6929 +25897TIP3 OH233082 10.851 8.757 12.986 0.0520 0.1115 -0.0232 +25897TIP3 H133083 10.916 8.814 13.027 0.8836 -1.1273 0.4449 +25897TIP3 H233084 10.772 8.810 12.982 0.6504 1.1208 0.8546 +25898TIP3 OH233085 6.687 6.828 22.847 0.3471 0.0198 -0.9734 +25898TIP3 H133086 6.696 6.781 22.764 0.3897 -1.2805 -0.2561 +25898TIP3 H233087 6.604 6.798 22.883 1.7637 -1.9357 0.9261 +25899TIP3 OH233088 10.293 1.235 21.832 -0.0582 -0.0606 0.0863 +25899TIP3 H133089 10.334 1.151 21.811 2.7027 0.9239 1.0569 +25899TIP3 H233090 10.303 1.287 21.753 -1.6270 -0.5343 -0.4607 +25900TIP3 OH233091 6.612 5.703 22.940 -0.2169 -0.5172 0.7262 +25900TIP3 H133092 6.550 5.707 22.868 0.7497 -2.2291 -0.2605 +25900TIP3 H233093 6.695 5.729 22.902 0.0100 0.1374 1.6344 +25901TIP3 OH233094 2.119 6.446 20.688 0.4411 -0.3309 0.1772 +25901TIP3 H133095 2.159 6.490 20.763 0.4013 -0.9636 0.5814 +25901TIP3 H233096 2.147 6.355 20.697 1.9096 -0.1055 -1.5826 +25902TIP3 OH233097 11.455 3.688 22.758 0.4778 -0.2137 -0.4159 +25902TIP3 H133098 11.405 3.764 22.727 -0.5049 -0.1717 1.1517 +25902TIP3 H233099 11.407 3.612 22.724 -0.6432 -0.1713 1.0080 +25903TIP3 OH233100 5.751 5.628 5.018 0.3020 0.3671 0.0025 +25903TIP3 H133101 5.797 5.582 4.948 -0.9720 -0.6785 -0.1885 +25903TIP3 H233102 5.798 5.711 5.027 1.3188 -0.0482 -1.1454 +25904TIP3 OH233103 11.679 3.937 19.415 -0.8941 0.1902 0.0595 +25904TIP3 H133104 11.616 3.881 19.369 -0.4296 0.4223 -0.8618 +25904TIP3 H233105 11.764 3.896 19.400 -0.5202 1.2240 -0.7842 +25905TIP3 OH233106 10.636 9.408 7.562 0.4726 0.1132 0.0604 +25905TIP3 H133107 10.551 9.397 7.605 -0.7183 -0.2542 -2.2069 +25905TIP3 H233108 10.658 9.500 7.574 -1.0713 0.6044 -0.6725 +25906TIP3 OH233109 6.252 11.645 22.346 -0.5255 -0.0152 0.2807 +25906TIP3 H133110 6.169 11.627 22.390 -1.1922 0.6491 -0.6572 +25906TIP3 H233111 6.248 11.594 22.265 0.4739 -0.8437 0.7261 +25907TIP3 OH233112 9.405 4.769 20.104 0.1501 0.2725 -0.2847 +25907TIP3 H133113 9.413 4.695 20.165 0.9455 -0.4370 -1.1992 +25907TIP3 H233114 9.490 4.772 20.060 0.6908 2.7488 0.8099 +25908TIP3 OH233115 0.209 10.430 21.058 0.3815 0.2528 -0.3897 +25908TIP3 H133116 0.198 10.387 21.143 0.7750 -1.1736 -1.0162 +25908TIP3 H233117 0.137 10.492 21.053 -0.3770 -0.5257 0.4845 +25909TIP3 OH233118 9.664 9.377 9.741 -0.6278 0.1224 -0.1831 +25909TIP3 H133119 9.630 9.293 9.710 0.9220 -0.5223 -0.2211 +25909TIP3 H233120 9.641 9.380 9.833 -2.0521 0.3831 -0.5279 +25910TIP3 OH233121 4.669 2.329 21.866 0.2563 -0.1661 -0.0394 +25910TIP3 H133122 4.663 2.267 21.938 3.1087 0.5180 0.9053 +25910TIP3 H233123 4.590 2.384 21.875 -0.3249 -1.1948 1.4541 +25911TIP3 OH233124 4.669 2.217 23.423 0.0764 -0.3560 0.0761 +25911TIP3 H133125 4.639 2.286 23.364 -2.6088 -0.9895 0.5641 +25911TIP3 H233126 4.691 2.262 23.504 0.2904 0.1243 -0.2449 +25912TIP3 OH233127 2.267 2.110 19.010 0.3248 -0.0047 0.2283 +25912TIP3 H133128 2.177 2.086 19.037 -0.1153 -0.5577 -1.6123 +25912TIP3 H233129 2.263 2.204 18.995 0.3744 0.1779 1.2771 +25913TIP3 OH233130 5.764 11.246 3.924 -0.2252 0.3538 0.3283 +25913TIP3 H133131 5.784 11.266 4.015 0.5389 -0.8386 0.4492 +25913TIP3 H233132 5.713 11.165 3.928 0.4472 -0.1143 -0.3254 +25914TIP3 OH233133 11.012 2.730 1.844 -0.4157 -0.7635 -0.0452 +25914TIP3 H133134 10.934 2.731 1.899 -0.0215 -2.4202 0.5916 +25914TIP3 H233135 11.085 2.721 1.906 0.3014 0.7108 -0.6253 +25915TIP3 OH233136 9.451 2.817 20.413 -0.4836 0.2381 0.2928 +25915TIP3 H133137 9.378 2.815 20.351 0.7674 -0.3987 -1.2301 +25915TIP3 H233138 9.515 2.875 20.372 1.4272 -2.1462 -0.3383 +25916TIP3 OH233139 6.707 1.511 20.694 0.2397 -0.1429 -0.2391 +25916TIP3 H133140 6.781 1.547 20.742 0.4874 -1.2231 0.2119 +25916TIP3 H233141 6.663 1.587 20.657 -0.0835 0.7736 1.8784 +25917TIP3 OH233142 7.404 9.894 23.346 -0.1476 0.4384 -0.1951 +25917TIP3 H133143 7.412 9.840 23.424 2.6442 0.2807 -0.4851 +25917TIP3 H233144 7.317 9.932 23.352 -0.0128 0.5323 3.0694 +25918TIP3 OH233145 11.706 3.237 2.595 -0.1698 -0.1338 0.0978 +25918TIP3 H133146 11.688 3.268 2.506 -1.4613 -0.0481 0.3628 +25918TIP3 H233147 11.619 3.228 2.635 0.3013 -1.6340 0.8643 +25919TIP3 OH233148 6.216 3.822 2.952 0.5998 -0.1477 0.7476 +25919TIP3 H133149 6.191 3.757 3.018 -0.6952 1.1034 1.5537 +25919TIP3 H233150 6.310 3.809 2.939 1.5784 1.1968 4.8101 +25920TIP3 OH233151 7.056 1.272 22.451 -0.0896 -0.0199 -0.3211 +25920TIP3 H133152 7.144 1.235 22.465 0.4227 1.0107 -0.7080 +25920TIP3 H233153 6.997 1.199 22.467 0.9710 -1.9302 -3.9163 +25921TIP3 OH233154 2.061 0.950 21.088 -0.3205 -0.1176 -0.0123 +25921TIP3 H133155 2.085 0.900 21.166 -2.8826 -0.3022 0.7724 +25921TIP3 H233156 1.995 1.012 21.120 -0.7785 0.4113 -1.8901 +25922TIP3 OH233157 6.907 9.406 8.241 -0.5243 0.1764 0.2118 +25922TIP3 H133158 6.947 9.337 8.294 -0.8740 -0.3403 -0.1917 +25922TIP3 H233159 6.895 9.479 8.302 -0.3612 -0.1972 0.6978 +25923TIP3 OH233160 8.683 11.148 1.895 0.4985 0.4515 -0.5147 +25923TIP3 H133161 8.606 11.092 1.900 1.8785 -1.4871 0.2864 +25923TIP3 H233162 8.666 11.218 1.959 -0.4857 -0.0889 -0.1675 +25924TIP3 OH233163 1.768 9.470 7.447 -0.0087 0.9534 -0.5702 +25924TIP3 H133164 1.707 9.538 7.419 0.7318 1.3771 -1.1607 +25924TIP3 H233165 1.852 9.515 7.456 0.5451 0.0749 -1.2018 +25925TIP3 OH233166 5.995 8.300 22.262 -0.1652 0.3239 -0.1120 +25925TIP3 H133167 6.023 8.292 22.170 -1.4975 0.8120 -0.5888 +25925TIP3 H233168 5.907 8.264 22.263 0.6807 -1.9363 1.5069 +25926TIP3 OH233169 5.318 3.333 21.588 0.6646 0.0434 0.6365 +25926TIP3 H133170 5.232 3.304 21.619 1.3110 -0.0805 2.4327 +25926TIP3 H233171 5.300 3.416 21.544 -0.4979 -0.4942 0.0403 +25927TIP3 OH233172 11.253 7.866 10.800 0.4376 -0.3925 -0.5070 +25927TIP3 H133173 11.305 7.862 10.880 -0.8142 -0.9069 0.3283 +25927TIP3 H233174 11.240 7.960 10.784 1.6563 -0.2616 -0.7771 +25928TIP3 OH233175 2.456 1.553 20.384 0.0928 -0.9490 -0.2201 +25928TIP3 H133176 2.535 1.541 20.332 0.7693 -0.7803 0.7553 +25928TIP3 H233177 2.477 1.623 20.446 -0.6594 -1.2137 0.3607 +25929TIP3 OH233178 0.861 0.716 2.226 0.0476 -0.2231 0.5418 +25929TIP3 H133179 0.934 0.660 2.250 1.5331 0.4561 -1.9856 +25929TIP3 H233180 0.821 0.673 2.150 1.4929 2.1437 -1.7423 +25930TIP3 OH233181 4.703 11.496 13.171 0.4801 -0.6409 -0.0639 +25930TIP3 H133182 4.653 11.525 13.247 -1.2236 -0.0064 -1.3610 +25930TIP3 H233183 4.783 11.549 13.173 -0.2665 0.4924 0.4130 +25931TIP3 OH233184 2.978 8.104 12.828 -0.0602 0.2360 0.9597 +25931TIP3 H133185 3.062 8.143 12.804 -0.4293 0.0873 -0.7110 +25931TIP3 H233186 2.941 8.164 12.892 0.5181 1.2869 0.3435 +25932TIP3 OH233187 10.876 7.417 20.687 -0.5665 -0.0809 -0.8591 +25932TIP3 H133188 10.970 7.412 20.666 -0.3289 -0.4615 0.2256 +25932TIP3 H233189 10.869 7.494 20.743 -0.7376 -0.5718 -0.1887 +25933TIP3 OH233190 3.902 6.145 22.857 0.2945 -0.3059 -0.1455 +25933TIP3 H133191 3.995 6.164 22.868 0.2865 1.2087 -2.1015 +25933TIP3 H233192 3.860 6.231 22.865 -0.3110 0.0013 -4.5347 +25934TIP3 OH233193 4.811 3.177 1.912 0.0508 -0.0777 0.1911 +25934TIP3 H133194 4.823 3.254 1.968 0.0432 -1.0229 1.5516 +25934TIP3 H233195 4.843 3.104 1.965 -1.6439 -1.2565 -0.3411 +25935TIP3 OH233196 9.069 3.386 23.203 -0.2491 -0.2742 -0.2539 +25935TIP3 H133197 9.092 3.400 23.111 0.7191 -1.5282 -0.2293 +25935TIP3 H233198 9.009 3.312 23.201 1.7866 -2.0554 0.2629 +25936TIP3 OH233199 3.468 2.230 21.204 -0.5560 0.1260 0.5959 +25936TIP3 H133200 3.463 2.315 21.248 -0.7256 -0.1490 1.1121 +25936TIP3 H233201 3.562 2.211 21.201 -0.5616 -0.0007 1.1301 +25937TIP3 OH233202 2.846 5.737 0.495 -0.0625 -0.4019 -0.2863 +25937TIP3 H133203 2.868 5.813 0.440 -0.9691 -1.3353 -2.0108 +25937TIP3 H233204 2.776 5.769 0.552 0.3864 0.3875 -0.1654 +25938TIP3 OH233205 7.445 5.637 1.459 0.2979 -0.3267 0.0872 +25938TIP3 H133206 7.430 5.547 1.488 -0.7304 0.2969 1.5835 +25938TIP3 H233207 7.513 5.670 1.518 1.7855 -0.5518 -1.4207 +25939TIP3 OH233208 2.405 4.989 1.394 -0.1866 0.1040 -0.4970 +25939TIP3 H133209 2.476 5.041 1.430 -0.8129 0.4438 0.2797 +25939TIP3 H233210 2.368 5.043 1.324 -1.0205 0.8579 0.4952 +25940TIP3 OH233211 2.413 2.087 21.440 0.0957 0.5028 -0.4388 +25940TIP3 H133212 2.386 2.140 21.515 -1.5588 -0.6842 -0.1190 +25940TIP3 H233213 2.379 2.133 21.364 1.5909 1.6012 -0.4643 +25941TIP3 OH233214 10.692 8.645 22.244 0.0880 -0.0956 -0.5959 +25941TIP3 H133215 10.654 8.560 22.221 -0.1798 -0.4530 1.0237 +25941TIP3 H233216 10.784 8.626 22.260 0.0825 -0.0371 -0.4926 +25942TIP3 OH233217 1.664 7.212 21.325 -0.4064 0.0260 0.1347 +25942TIP3 H133218 1.664 7.122 21.292 -2.2527 -0.0025 0.1074 +25942TIP3 H233219 1.752 7.225 21.359 0.5367 -1.1055 -1.6983 +25943TIP3 OH233220 10.607 9.548 12.516 0.3377 -0.5778 0.3551 +25943TIP3 H133221 10.652 9.463 12.516 0.1854 -0.6610 0.5655 +25943TIP3 H233222 10.666 9.607 12.469 0.0982 -0.9829 -0.4615 +25944TIP3 OH233223 3.871 0.839 12.470 0.1359 0.5689 -0.3711 +25944TIP3 H133224 3.922 0.915 12.499 -0.2434 0.6539 0.0853 +25944TIP3 H233225 3.786 0.874 12.446 -0.0411 0.2905 -0.1616 +25945TIP3 OH233226 9.638 10.961 21.689 0.2338 -0.3435 -0.2480 +25945TIP3 H133227 9.618 10.869 21.707 -0.6816 -0.0198 0.4497 +25945TIP3 H233228 9.567 10.991 21.633 -0.2408 0.3076 0.6793 +25946TIP3 OH233229 2.825 8.853 21.391 0.6620 0.3955 -0.3961 +25946TIP3 H133230 2.743 8.806 21.375 0.6652 0.8048 -1.7542 +25946TIP3 H233231 2.884 8.823 21.322 1.5668 0.3293 0.3937 +25947TIP3 OH233232 2.509 9.068 4.059 -0.1334 -0.0153 -0.2076 +25947TIP3 H133233 2.535 9.005 3.992 -1.2442 -2.6637 1.7197 +25947TIP3 H233234 2.414 9.076 4.050 -0.2994 -0.4134 1.0378 +25948TIP3 OH233235 8.294 6.602 3.376 0.2499 -0.4433 0.4542 +25948TIP3 H133236 8.387 6.608 3.399 1.2931 -1.2274 -2.9477 +25948TIP3 H233237 8.277 6.509 3.366 -0.6328 -0.2602 0.1465 +25949TIP3 OH233238 8.713 7.969 21.190 0.1056 -0.0811 0.6043 +25949TIP3 H133239 8.647 7.923 21.138 -0.9732 0.8645 1.0973 +25949TIP3 H233240 8.762 8.021 21.126 -1.6364 1.5903 0.5291 +25950TIP3 OH233241 7.365 1.542 21.962 -0.1650 -0.1102 -0.5922 +25950TIP3 H133242 7.375 1.603 22.034 1.5935 -0.8816 -0.1240 +25950TIP3 H233243 7.286 1.491 21.983 -0.0379 0.1085 0.4549 +25951TIP3 OH233244 9.794 4.724 20.978 -0.3730 -0.1419 0.2998 +25951TIP3 H133245 9.863 4.726 21.044 -0.2211 -0.6956 0.1593 +25951TIP3 H233246 9.727 4.667 21.015 0.1628 -1.2947 -0.4524 +25952TIP3 OH233247 7.364 9.298 4.083 -0.0423 -0.4608 -0.6348 +25952TIP3 H133248 7.441 9.355 4.084 -0.4650 0.1435 1.3526 +25952TIP3 H233249 7.394 9.217 4.125 -0.7524 0.2199 1.2801 +25953TIP3 OH233250 2.911 1.634 3.228 -0.0564 0.0620 -0.2094 +25953TIP3 H133251 2.930 1.554 3.179 1.2690 0.0665 0.2560 +25953TIP3 H233252 2.824 1.662 3.197 -0.5801 -1.5894 -0.3138 +25954TIP3 OH233253 0.302 7.514 21.613 0.1668 0.0140 0.2693 +25954TIP3 H133254 0.300 7.582 21.545 -0.8965 0.6599 0.9256 +25954TIP3 H233255 0.334 7.436 21.567 0.1889 0.6263 -0.7992 +25955TIP3 OH233256 0.407 11.481 20.208 -0.4348 -0.4852 0.1131 +25955TIP3 H133257 0.464 11.405 20.198 0.3612 0.1855 -0.5653 +25955TIP3 H233258 0.323 11.445 20.238 -0.3072 -1.7172 -0.9408 +25956TIP3 OH233259 3.149 8.958 3.701 0.3566 -0.4511 0.8542 +25956TIP3 H133260 3.183 9.034 3.748 0.6949 0.1024 -0.2559 +25956TIP3 H233261 3.152 8.983 3.609 -0.3093 -1.5046 0.5260 +25957TIP3 OH233262 0.054 3.399 22.202 -0.2290 0.0036 0.0066 +25957TIP3 H133263 0.023 3.489 22.192 -0.6623 -0.0691 0.6208 +25957TIP3 H233264 0.147 3.403 22.182 -0.5530 0.2815 -1.5899 +25958TIP3 OH233265 4.292 0.486 0.931 -0.5102 -0.1594 -0.2025 +25958TIP3 H133266 4.308 0.555 0.996 0.6526 -2.8274 2.6023 +25958TIP3 H233267 4.370 0.486 0.876 1.0465 -1.1789 1.8334 +25959TIP3 OH233268 11.651 3.098 22.581 0.3265 -0.8642 -0.0087 +25959TIP3 H133269 11.684 3.105 22.491 -0.9823 -0.1365 -0.4680 +25959TIP3 H233270 11.728 3.075 22.633 1.3964 0.0463 -1.1146 +25960TIP3 OH233271 4.409 0.313 23.211 -0.1748 0.3855 -0.7331 +25960TIP3 H133272 4.423 0.292 23.304 -1.2683 -0.4767 -0.7405 +25960TIP3 H233273 4.438 0.235 23.164 -0.2099 0.5737 -1.0726 +25961TIP3 OH233274 1.242 2.619 4.667 0.4538 -0.8159 0.2294 +25961TIP3 H133275 1.287 2.663 4.739 0.5210 0.1189 -0.3627 +25961TIP3 H233276 1.306 2.617 4.596 -0.4078 0.5511 -0.6275 +25962TIP3 OH233277 3.913 4.084 20.010 -0.4804 0.0353 -0.5676 +25962TIP3 H133278 3.870 4.069 20.094 1.3482 -0.0912 0.3853 +25962TIP3 H233279 3.905 4.000 19.964 0.0346 -0.4503 0.2078 +25963TIP3 OH233280 9.033 1.244 0.677 -0.0968 0.0523 0.0100 +25963TIP3 H133281 8.979 1.265 0.753 1.6541 1.1699 1.0361 +25963TIP3 H233282 9.080 1.164 0.702 -0.3562 -0.2196 -0.3654 +25964TIP3 OH233283 10.115 3.902 -0.006 -0.2130 0.2533 -0.2093 +25964TIP3 H133284 10.049 3.959 0.032 -0.1762 -0.4560 0.9872 +25964TIP3 H233285 10.070 3.820 -0.023 -0.0196 0.2887 -0.9328 +25965TIP3 OH233286 5.783 3.234 21.416 0.4106 0.2603 0.0689 +25965TIP3 H133287 5.702 3.235 21.469 0.2133 2.1805 -0.1947 +25965TIP3 H233288 5.767 3.168 21.349 -1.4665 1.3639 -0.6704 +25966TIP3 OH233289 4.850 11.468 22.570 -0.1844 -0.2787 0.3058 +25966TIP3 H133290 4.831 11.384 22.529 0.5146 0.6814 -2.1208 +25966TIP3 H233291 4.774 11.522 22.550 1.0048 0.8018 -1.5770 +25967TIP3 OH233292 7.607 8.931 22.217 0.4196 0.1442 0.6326 +25967TIP3 H133293 7.560 8.849 22.200 -1.1252 0.9552 0.7865 +25967TIP3 H233294 7.694 8.917 22.180 0.4918 -1.8897 1.4647 +25968TIP3 OH233295 0.823 1.816 2.491 -0.1735 -0.4957 0.0692 +25968TIP3 H133296 0.761 1.744 2.496 -0.5493 -0.1084 1.2898 +25968TIP3 H233297 0.770 1.895 2.505 0.6033 -0.1822 1.5294 +25969TIP3 OH233298 0.320 6.191 3.590 0.5375 -0.2119 0.3307 +25969TIP3 H133299 0.292 6.279 3.615 0.6565 -0.3222 0.8484 +25969TIP3 H233300 0.266 6.132 3.643 -0.7836 -0.5061 -1.2596 +25970TIP3 OH233301 2.546 2.202 22.174 0.0004 0.1934 0.7849 +25970TIP3 H133302 2.564 2.291 22.143 0.1606 0.3134 1.2268 +25970TIP3 H233303 2.568 2.203 22.267 -1.1462 0.0169 1.0728 +25971TIP3 OH233304 5.385 6.364 19.195 0.1529 0.0837 0.4212 +25971TIP3 H133305 5.338 6.408 19.125 0.4646 -0.3373 -0.0572 +25971TIP3 H233306 5.414 6.434 19.253 -0.2346 0.4206 0.2140 +25972TIP3 OH233307 2.559 1.023 2.038 0.0932 -0.1838 -0.4134 +25972TIP3 H133308 2.512 0.946 2.072 -0.7416 0.1511 -0.7851 +25972TIP3 H233309 2.568 1.005 1.944 2.0831 -0.9472 -0.1149 +25973TIP3 OH233310 9.333 10.056 20.970 0.6877 0.2291 -1.0732 +25973TIP3 H133311 9.321 10.096 20.884 -0.9208 0.1266 -0.9134 +25973TIP3 H233312 9.287 10.113 21.031 -2.1277 -2.0204 -0.9036 +25974TIP3 OH233313 8.460 6.823 1.117 0.2798 0.4739 0.3340 +25974TIP3 H133314 8.499 6.789 1.197 0.8148 -0.1795 -0.2043 +25974TIP3 H233315 8.426 6.746 1.072 -2.0506 1.0400 0.9836 +25975TIP3 OH233316 7.922 11.300 21.549 0.0046 0.5511 -0.7021 +25975TIP3 H133317 7.897 11.379 21.596 0.8918 0.7326 -0.5154 +25975TIP3 H233318 8.013 11.283 21.576 0.5205 0.6155 -2.2715 +25976TIP3 OH233319 4.434 10.443 1.779 -0.6465 0.5669 0.3163 +25976TIP3 H133320 4.447 10.524 1.729 -1.9736 1.1844 0.9360 +25976TIP3 H233321 4.391 10.384 1.717 -0.4582 0.6178 0.1318 +25977TIP3 OH233322 1.547 9.947 21.013 0.2497 -0.2306 -0.3918 +25977TIP3 H133323 1.546 9.911 21.102 0.0557 -0.0331 -0.3140 +25977TIP3 H233324 1.456 9.969 20.995 0.2793 -0.3272 -0.6644 +25978TIP3 OH233325 10.170 9.090 2.868 -0.0958 0.3167 0.4655 +25978TIP3 H133326 10.133 9.021 2.813 -0.7233 1.4943 -0.6565 +25978TIP3 H233327 10.248 9.119 2.821 -0.7180 1.4323 0.0722 +25979TIP3 OH233328 2.374 10.110 21.006 -0.2319 0.5043 -0.0539 +25979TIP3 H133329 2.396 10.197 20.971 -1.8617 1.3178 0.8287 +25979TIP3 H233330 2.282 10.116 21.030 0.3104 -0.5194 2.7385 +25980TIP3 OH233331 9.754 8.679 21.406 0.1013 0.3514 -0.5110 +25980TIP3 H133332 9.832 8.729 21.434 0.3559 0.5556 -1.5455 +25980TIP3 H233333 9.781 8.637 21.324 -0.2632 -1.1478 0.1067 +25981TIP3 OH233334 10.161 11.444 20.551 0.0190 0.5313 -0.0504 +25981TIP3 H133335 10.111 11.363 20.552 -1.0468 1.1659 -0.2182 +25981TIP3 H233336 10.227 11.433 20.619 -1.3954 0.3012 1.3180 +25982TIP3 OH233337 1.279 9.284 2.022 -0.4033 0.1734 0.3795 +25982TIP3 H133338 1.204 9.326 1.982 -2.5649 -1.9969 1.8674 +25982TIP3 H233339 1.277 9.194 1.990 1.0409 -0.1854 1.1659 +25983TIP3 OH233340 7.116 9.469 21.619 0.3191 -0.2965 -0.2154 +25983TIP3 H133341 7.107 9.506 21.531 -0.3866 -0.7035 -0.3220 +25983TIP3 H233342 7.078 9.536 21.677 -1.2418 -0.9529 -0.4370 +25984TIP3 OH233343 8.623 7.290 21.387 -0.3897 -0.8046 -0.4155 +25984TIP3 H133344 8.636 7.259 21.477 0.4643 -0.8807 -0.5588 +25984TIP3 H233345 8.555 7.357 21.394 -0.8257 -1.2940 0.1867 +25985TIP3 OH233346 4.977 7.391 2.440 0.5951 0.6365 0.1593 +25985TIP3 H133347 4.972 7.442 2.359 -0.1075 -0.0362 -0.2361 +25985TIP3 H233348 4.954 7.302 2.413 2.1721 0.0200 0.7682 +25986TIP3 OH233349 2.950 7.856 2.522 0.3495 0.1277 -0.3611 +25986TIP3 H133350 2.894 7.883 2.594 1.7116 0.3381 0.6777 +25986TIP3 H233351 3.011 7.929 2.510 2.8287 -1.5315 1.1665 +25987TIP3 OH233352 4.115 11.182 3.670 0.0372 -0.5159 -0.0960 +25987TIP3 H133353 4.055 11.232 3.726 -2.7397 -2.8133 -0.8064 +25987TIP3 H233354 4.185 11.155 3.729 -0.6991 0.4861 1.3181 +25988TIP3 OH233355 10.646 5.369 2.579 -0.1738 -0.6113 -0.1928 +25988TIP3 H133356 10.739 5.373 2.558 0.1535 0.0783 1.2561 +25988TIP3 H233357 10.627 5.453 2.622 -0.9360 -1.6051 1.5160 +25989TIP3 OH233358 6.114 9.604 3.434 -0.5940 0.2000 -0.8195 +25989TIP3 H133359 6.074 9.620 3.520 0.5659 1.2930 -0.4483 +25989TIP3 H233360 6.039 9.593 3.375 -1.4360 1.0049 0.0504 +25990TIP3 OH233361 0.196 7.918 20.994 0.4321 0.1399 -0.4590 +25990TIP3 H133362 0.262 7.878 21.051 -1.4868 -0.8793 1.1731 +25990TIP3 H233363 0.179 8.004 21.034 -1.2644 -0.7674 0.9137 +25991TIP3 OH233364 4.879 3.132 20.022 -0.4945 0.3917 0.5771 +25991TIP3 H133365 4.925 3.084 20.090 1.0750 0.4549 -0.4027 +25991TIP3 H233366 4.792 3.092 20.019 -0.0170 -0.7498 1.4175 +25992TIP3 OH233367 6.297 10.369 22.172 -0.3788 -0.0317 0.0492 +25992TIP3 H133368 6.391 10.358 22.179 -0.3501 0.4294 0.4402 +25992TIP3 H233369 6.268 10.295 22.119 0.2563 0.0778 -0.4695 +25993TIP3 OH233370 4.389 1.565 21.908 -0.4530 -0.1956 -0.4294 +25993TIP3 H133371 4.481 1.588 21.899 -0.8404 1.1015 -1.3083 +25993TIP3 H233372 4.370 1.580 22.001 0.5590 -1.9025 0.0891 +25994TIP3 OH233373 5.313 4.578 0.294 -0.1957 0.0424 -0.3992 +25994TIP3 H133374 5.301 4.488 0.322 -0.6204 0.6211 1.4419 +25994TIP3 H233375 5.389 4.609 0.344 -0.9718 1.1268 0.1558 +25995TIP3 OH233376 6.552 4.096 3.898 0.4775 0.0809 0.0680 +25995TIP3 H133377 6.589 4.184 3.906 -0.2990 0.2831 1.9837 +25995TIP3 H233378 6.628 4.038 3.897 0.9359 0.6579 0.7874 +25996TIP3 OH233379 0.928 2.520 0.480 -0.2334 0.1134 -0.0571 +25996TIP3 H133380 1.011 2.565 0.493 -0.7673 1.1273 0.0326 +25996TIP3 H233381 0.918 2.513 0.385 0.1742 -0.4460 -0.0591 +25997TIP3 OH233382 5.441 6.631 3.456 0.4199 -0.2246 0.0801 +25997TIP3 H133383 5.366 6.648 3.399 0.2974 -0.7038 0.0960 +25997TIP3 H233384 5.516 6.668 3.408 0.2464 -0.1710 -0.1542 +25998TIP3 OH233385 8.813 8.805 19.836 -0.6323 0.2874 0.1019 +25998TIP3 H133386 8.834 8.713 19.816 2.9984 1.4597 -2.6502 +25998TIP3 H233387 8.746 8.828 19.771 -0.9845 -0.1857 0.2854 +25999TIP3 OH233388 5.563 7.907 3.123 -0.1261 -0.5653 0.2257 +25999TIP3 H133389 5.623 7.843 3.162 -2.2851 -3.9065 -1.4696 +25999TIP3 H233390 5.478 7.887 3.161 -0.7522 2.2968 0.5932 +26000TIP3 OH233391 1.570 5.946 19.797 -0.1125 -0.3107 -0.6999 +26000TIP3 H133392 1.574 6.036 19.765 -0.7423 0.0365 0.1796 +26000TIP3 H233393 1.644 5.902 19.754 -0.6619 0.2338 -2.3084 +26001TIP3 OH233394 10.401 9.839 2.389 0.0809 -0.0144 -0.4573 +26001TIP3 H133395 10.441 9.877 2.467 -1.5755 -1.8516 1.4019 +26001TIP3 H233396 10.371 9.914 2.338 -1.9196 1.2988 2.4056 +26002TIP3 OH233397 2.805 10.621 0.597 -0.0321 0.4891 0.1768 +26002TIP3 H133398 2.759 10.564 0.535 -2.2357 3.0743 -0.7732 +26002TIP3 H233399 2.890 10.637 0.556 0.9940 -2.6366 0.8752 +26003TIP3 OH233400 5.128 5.230 2.471 -0.1078 -0.0404 -0.2001 +26003TIP3 H133401 5.181 5.298 2.513 -2.1393 1.4298 0.1628 +26003TIP3 H233402 5.044 5.234 2.517 -0.8299 -1.7157 -1.2716 +26004TIP3 OH233403 6.740 1.770 3.031 0.1223 0.1160 0.5566 +26004TIP3 H133404 6.786 1.720 2.964 -0.2689 0.1949 0.2238 +26004TIP3 H233405 6.657 1.723 3.044 -0.7630 1.3056 -0.6044 +26005TIP3 OH233406 8.197 5.446 1.680 -0.4176 -0.7762 0.5366 +26005TIP3 H133407 8.196 5.541 1.670 0.0698 -0.8702 -0.5193 +26005TIP3 H233408 8.264 5.429 1.747 -0.3339 -0.3902 0.5500 +26006TIP3 OH233409 7.030 6.286 1.882 0.5553 0.2983 0.2387 +26006TIP3 H133410 6.984 6.342 1.820 0.1086 -1.9907 -1.6466 +26006TIP3 H233411 7.109 6.258 1.836 1.5475 0.5645 1.7105 +26007TIP3 OH233412 3.302 8.410 20.775 -0.2560 0.5569 -0.2516 +26007TIP3 H133413 3.250 8.352 20.720 -0.2470 -1.3134 1.5826 +26007TIP3 H233414 3.381 8.428 20.724 -0.3995 -0.8184 -0.9930 +26008TIP3 OH233415 7.991 5.501 22.223 -0.2067 -0.4167 0.3988 +26008TIP3 H133416 7.951 5.564 22.163 1.9823 -0.1506 -0.8902 +26008TIP3 H233417 8.085 5.521 22.220 0.4074 -2.8597 0.9677 +26009TIP3 OH233418 0.302 9.361 19.481 0.0591 -0.2423 -0.2050 +26009TIP3 H133419 0.288 9.279 19.434 0.8338 -0.2571 -0.4320 +26009TIP3 H233420 0.245 9.424 19.438 -1.8547 -1.0175 1.0471 +26010TIP3 OH233421 11.332 6.453 21.769 0.1508 -0.0466 0.2123 +26010TIP3 H133422 11.413 6.485 21.808 0.2734 -0.7216 0.5161 +26010TIP3 H233423 11.337 6.482 21.678 1.2954 -1.0861 -0.0832 +26011TIP3 OH233424 2.578 0.773 19.864 0.3139 0.2569 0.3850 +26011TIP3 H133425 2.673 0.771 19.855 0.2265 -0.6641 -0.5186 +26011TIP3 H233426 2.552 0.860 19.833 0.7446 0.0271 -0.6332 +26012TIP3 OH233427 2.052 9.935 23.270 0.1126 0.0016 0.2877 +26012TIP3 H133428 1.965 9.946 23.231 -0.1810 -1.8298 0.3413 +26012TIP3 H233429 2.043 9.859 23.328 1.6742 -0.0291 0.5387 +26013TIP3 OH233430 7.330 5.364 21.546 0.2074 0.3976 0.2872 +26013TIP3 H133431 7.305 5.380 21.455 2.2225 1.6203 -0.1085 +26013TIP3 H233432 7.344 5.270 21.551 -0.2425 0.2752 -0.5715 +26014TIP3 OH233433 4.266 5.910 2.452 -0.1633 -0.1216 0.3744 +26014TIP3 H133434 4.355 5.899 2.418 -0.3980 -0.0097 -0.3009 +26014TIP3 H233435 4.213 5.845 2.405 -0.5035 0.0559 0.5047 +26015TIP3 OH233436 7.275 8.357 21.712 0.4827 -0.0984 -0.0443 +26015TIP3 H133437 7.180 8.353 21.724 0.6032 -1.8223 0.6889 +26015TIP3 H233438 7.307 8.278 21.756 2.2693 0.5091 -0.1991 +26016TIP3 OH233439 3.986 4.270 19.841 -0.6079 0.6024 0.8800 +26016TIP3 H133440 3.972 4.213 19.916 1.7592 1.9430 2.4762 +26016TIP3 H233441 4.058 4.230 19.793 -0.9482 0.6830 0.2845 +26017TIP3 OH233442 9.925 8.746 20.428 -0.3128 -0.5056 0.0587 +26017TIP3 H133443 10.020 8.743 20.424 -0.3026 -0.1915 -0.0099 +26017TIP3 H233444 9.896 8.695 20.352 -0.2016 -0.6287 0.0986 +26018TIP3 OH233445 8.428 10.124 4.207 0.7716 -0.0779 0.6351 +26018TIP3 H133446 8.487 10.153 4.276 1.3211 0.9538 -0.2289 +26018TIP3 H233447 8.482 10.067 4.152 0.8923 0.5998 0.0323 +26019TIP3 OH233448 8.565 2.782 2.226 0.1585 0.1230 0.1202 +26019TIP3 H133449 8.571 2.823 2.312 -2.3806 -2.1680 1.5684 +26019TIP3 H233450 8.553 2.855 2.165 1.6494 1.7941 1.7053 +26020TIP3 OH233451 6.065 0.736 22.398 -0.1234 0.3380 -0.2686 +26020TIP3 H133452 6.100 0.647 22.409 0.1886 0.5209 0.2734 +26020TIP3 H233453 6.111 0.770 22.321 0.1208 0.1988 -0.1891 +26021TIP3 OH233454 5.572 5.121 21.657 0.2769 0.8903 0.4817 +26021TIP3 H133455 5.514 5.191 21.626 1.3753 1.9204 0.6526 +26021TIP3 H233456 5.522 5.077 21.726 -0.8647 0.7789 -0.4002 +26022TIP3 OH233457 10.421 7.456 20.511 0.1986 0.5024 0.3331 +26022TIP3 H133458 10.415 7.542 20.471 0.3065 0.3093 -0.0979 +26022TIP3 H233459 10.504 7.420 20.480 0.7834 0.7515 1.5263 +26023TIP3 OH233460 0.809 3.376 2.603 -0.6456 0.0949 0.4150 +26023TIP3 H133461 0.765 3.380 2.519 0.2411 -0.0949 -0.0723 +26023TIP3 H233462 0.819 3.282 2.621 -0.0607 0.1314 0.3070 +26024TIP3 OH233463 5.386 7.345 0.151 0.3245 0.4071 -0.2757 +26024TIP3 H133464 5.468 7.384 0.123 0.4492 0.6008 0.3392 +26024TIP3 H233465 5.356 7.400 0.223 0.9194 -1.0608 1.1638 +26025TIP3 OH233466 8.380 3.219 22.639 -0.2973 -0.3896 0.4250 +26025TIP3 H133467 8.462 3.264 22.657 -0.6555 0.3346 0.2923 +26025TIP3 H233468 8.355 3.250 22.551 -2.2250 1.7925 1.6241 +26026TIP3 OH233469 8.363 7.899 2.348 0.1720 0.7678 0.1202 +26026TIP3 H133470 8.277 7.861 2.364 1.3647 -1.8676 0.6655 +26026TIP3 H233471 8.363 7.920 2.254 -0.6978 -0.2120 -0.1169 +26027TIP3 OH233472 4.403 8.158 0.481 0.2079 -0.0331 -0.5422 +26027TIP3 H133473 4.449 8.166 0.397 -1.5001 0.1361 -1.5149 +26027TIP3 H233474 4.471 8.132 0.543 1.2970 -1.4063 -2.2163 +26028TIP3 OH233475 5.175 2.588 21.409 0.6933 -0.5303 0.1762 +26028TIP3 H133476 5.232 2.662 21.427 1.6824 -1.4165 0.7798 +26028TIP3 H233477 5.217 2.542 21.337 -1.3182 0.9364 -2.1129 +26029TIP3 OH233478 3.984 7.602 2.737 -0.2730 0.0787 -0.2345 +26029TIP3 H133479 4.021 7.590 2.650 0.0463 -1.4533 0.0738 +26029TIP3 H233480 3.903 7.652 2.722 -0.1253 0.0092 -1.3828 +26030TIP3 OH233481 5.107 2.286 0.245 -0.0518 0.3605 -0.1119 +26030TIP3 H133482 5.194 2.249 0.230 -0.3482 -0.5416 0.3532 +26030TIP3 H233483 5.109 2.371 0.200 0.7726 -0.0359 -0.8526 +26031TIP3 OH233484 8.201 9.534 21.991 -0.8180 -0.4425 0.1811 +26031TIP3 H133485 8.135 9.485 21.941 0.2946 -0.6923 -1.0826 +26031TIP3 H233486 8.278 9.477 21.991 -0.5644 -0.1426 1.6178 +26032TIP3 OH233487 6.753 4.356 1.638 0.0109 0.1415 -0.0998 +26032TIP3 H133488 6.817 4.426 1.633 -2.0909 2.1010 -1.2820 +26032TIP3 H233489 6.754 4.316 1.551 -0.8232 0.6445 -0.3509 +26033TIP3 OH233490 8.812 2.086 2.796 0.1104 -0.4705 0.7977 +26033TIP3 H133491 8.853 2.002 2.814 0.9256 -0.1935 0.3093 +26033TIP3 H233492 8.740 2.065 2.737 1.8093 -0.5909 -1.3510 +26034TIP3 OH233493 4.601 7.137 20.961 -0.0213 -0.0990 -0.4035 +26034TIP3 H133494 4.653 7.070 20.916 -2.2567 -1.4678 -1.0614 +26034TIP3 H233495 4.637 7.220 20.928 -0.5421 -1.0101 -3.6225 +26035TIP3 OH233496 2.342 7.793 19.622 0.1441 -0.3780 0.3864 +26035TIP3 H133497 2.295 7.771 19.542 0.1107 -1.1008 0.5966 +26035TIP3 H233498 2.435 7.779 19.601 0.1643 -0.2259 0.3708 +26036TIP3 OH233499 11.466 11.523 3.068 0.0357 -0.2144 -0.1122 +26036TIP3 H133500 11.444 11.606 3.108 -0.1760 -0.6007 0.5848 +26036TIP3 H233501 11.467 11.541 2.974 1.1143 0.8408 0.0747 +26037TIP3 OH233502 9.869 8.730 22.166 -0.7202 0.2877 0.1473 +26037TIP3 H133503 9.905 8.796 22.226 -1.8672 1.4570 -0.3904 +26037TIP3 H233504 9.828 8.782 22.097 1.1027 -0.9977 -2.0331 +26038TIP3 OH233505 1.327 1.009 21.854 -0.4081 -0.3726 0.4803 +26038TIP3 H133506 1.380 1.059 21.792 0.5808 -1.5212 0.3554 +26038TIP3 H233507 1.391 0.954 21.900 -1.1785 0.1454 2.2239 +26039TIP3 OH233508 1.406 5.999 22.547 0.2713 -0.2362 0.1301 +26039TIP3 H133509 1.363 5.993 22.462 0.8911 2.4677 -0.4675 +26039TIP3 H233510 1.457 6.080 22.542 0.3004 0.0144 3.0983 +26040TIP3 OH233511 0.926 6.245 2.512 -0.2195 -0.2126 0.0673 +26040TIP3 H133512 0.970 6.229 2.428 -0.6141 -0.0947 -0.1659 +26040TIP3 H233513 0.838 6.210 2.499 -0.1383 -0.6177 0.5935 +26041TIP3 OH233514 10.196 7.988 1.296 -0.5736 -0.1529 0.2504 +26041TIP3 H133515 10.156 8.069 1.326 -0.6653 0.0781 -0.4793 +26041TIP3 H233516 10.263 8.015 1.233 -0.5220 -0.6319 0.0911 +26042TIP3 OH233517 7.762 1.641 1.655 -0.0554 0.5902 0.1134 +26042TIP3 H133518 7.710 1.716 1.628 1.9526 0.9890 -3.1516 +26042TIP3 H233519 7.839 1.679 1.698 1.8025 0.7253 -3.0168 +26043TIP3 OH233520 4.251 3.784 22.612 -0.0097 0.3941 0.5635 +26043TIP3 H133521 4.330 3.836 22.597 0.0137 0.3797 0.6331 +26043TIP3 H233522 4.249 3.770 22.707 -0.5614 1.1385 0.6734 +26044TIP3 OH233523 2.162 5.226 19.442 0.6280 -0.0332 0.2827 +26044TIP3 H133524 2.226 5.283 19.398 1.7232 -2.2724 -1.2351 +26044TIP3 H233525 2.211 5.188 19.515 0.9521 -1.4336 -0.6299 +26045TIP3 OH233526 9.098 4.766 2.986 0.0686 -0.5327 -0.2814 +26045TIP3 H133527 9.068 4.762 3.077 -0.8604 -1.6475 -0.6296 +26045TIP3 H233528 9.132 4.679 2.968 -0.3076 -0.4975 -1.1932 +26046TIP3 OH233529 5.178 0.464 2.939 0.2637 -0.2422 0.4581 +26046TIP3 H133530 5.115 0.426 2.999 -0.6528 0.0256 -0.3147 +26046TIP3 H233531 5.263 0.437 2.974 -0.3121 -2.2391 0.4516 +26047TIP3 OH233532 0.505 1.059 20.657 -0.3785 -0.0767 -0.0100 +26047TIP3 H133533 0.471 1.097 20.576 0.0369 -0.1542 -0.2239 +26047TIP3 H233534 0.473 0.969 20.656 0.0766 -0.2324 -0.3521 +26048TIP3 OH233535 9.906 2.729 3.203 -0.0615 -0.4276 -0.7118 +26048TIP3 H133536 9.910 2.747 3.109 -1.6357 0.2742 -0.6878 +26048TIP3 H233537 9.992 2.752 3.236 -0.5764 3.0534 -1.4163 +26049TIP3 OH233538 2.614 2.893 21.197 -0.2806 -0.5342 0.3238 +26049TIP3 H133539 2.670 2.953 21.146 0.4913 -2.6232 -1.4628 +26049TIP3 H233540 2.533 2.941 21.209 1.3865 2.1494 1.9177 +26050TIP3 OH233541 5.555 6.907 20.571 0.0402 -0.1944 -0.3263 +26050TIP3 H133542 5.647 6.883 20.572 0.0907 -0.2255 -1.9803 +26050TIP3 H233543 5.553 6.996 20.606 0.9967 0.5617 -2.0496 +26051TIP3 OH233544 9.363 3.027 20.927 0.2275 0.3681 -0.2256 +26051TIP3 H133545 9.310 3.014 21.006 0.4267 0.9764 0.0201 +26051TIP3 H233546 9.304 3.010 20.854 0.0810 -0.3587 0.0546 +26052TIP3 OH233547 1.830 4.860 19.915 -0.4524 -0.5399 0.4412 +26052TIP3 H133548 1.786 4.782 19.882 -0.2419 0.4679 -2.4682 +26052TIP3 H233549 1.769 4.932 19.896 0.5600 0.3403 0.4382 +26053TIP3 OH233550 4.144 3.550 19.706 -0.0643 0.2688 0.2230 +26053TIP3 H133551 4.237 3.533 19.724 0.1928 1.8625 0.5681 +26053TIP3 H233552 4.121 3.488 19.638 0.7901 -1.3227 1.3281 +26054TIP3 OH233553 0.375 3.759 22.932 -0.3736 0.1172 0.5437 +26054TIP3 H133554 0.346 3.670 22.952 0.6399 -0.7166 -1.3687 +26054TIP3 H233555 0.343 3.774 22.843 1.5149 0.6851 -0.0949 +26055TIP3 OH233556 8.147 7.252 1.398 0.1522 -0.3337 -0.3153 +26055TIP3 H133557 8.220 7.191 1.410 0.4089 -0.6779 -3.0172 +26055TIP3 H233558 8.074 7.197 1.370 -0.6413 0.2329 0.5673 +26056TIP3 OH233559 7.327 11.461 20.721 0.8064 -0.5342 -0.2676 +26056TIP3 H133560 7.335 11.421 20.807 -2.0227 1.3021 0.9764 +26056TIP3 H233561 7.303 11.390 20.663 -1.5699 -1.1697 1.3712 +26057TIP3 OH233562 9.526 5.434 19.879 -0.5311 0.1081 -0.6955 +26057TIP3 H133563 9.580 5.489 19.821 -0.6143 0.0203 -0.8571 +26057TIP3 H233564 9.490 5.367 19.821 0.0320 -0.4693 -0.3948 +26058TIP3 OH233565 3.664 3.441 0.963 -0.5313 -0.3638 -0.0868 +26058TIP3 H133566 3.729 3.482 0.906 -0.9203 -1.4053 -1.3523 +26058TIP3 H233567 3.620 3.377 0.906 -2.4639 0.0965 0.8035 +26059TIP3 OH233568 6.536 1.520 19.995 0.6703 0.0259 -0.2443 +26059TIP3 H133569 6.504 1.461 19.927 1.3292 0.3235 -0.8301 +26059TIP3 H233570 6.627 1.494 20.009 1.2379 1.3972 -1.1026 +26060TIP3 OH233571 2.152 0.057 1.733 -0.1137 0.0073 -0.0055 +26060TIP3 H133572 2.093 -0.011 1.702 -0.7616 0.4991 0.1230 +26060TIP3 H233573 2.129 0.134 1.681 -0.3085 0.4857 0.7743 +26061TIP3 OH233574 9.193 1.940 0.105 -0.3991 0.1842 0.0086 +26061TIP3 H133575 9.098 1.936 0.092 -0.5094 -1.0854 1.0022 +26061TIP3 H233576 9.204 1.951 0.199 0.4290 -1.0581 0.0876 +26062TIP3 OH233577 8.184 3.611 1.650 -0.5278 0.2475 -0.2629 +26062TIP3 H133578 8.130 3.544 1.692 -1.2759 0.7531 -0.4169 +26062TIP3 H233579 8.122 3.675 1.616 0.1895 1.2345 0.2342 +26063TIP3 OH233580 5.450 3.631 23.087 -0.0122 -0.3487 0.2080 +26063TIP3 H133581 5.405 3.555 23.124 0.9287 -1.0549 -0.0554 +26063TIP3 H233582 5.530 3.595 23.048 0.7548 0.8536 0.6047 +26064TIP3 OH233583 8.104 6.240 1.405 0.1914 -0.3473 0.0357 +26064TIP3 H133584 8.102 6.336 1.409 -1.2861 -0.4031 1.9718 +26064TIP3 H233585 8.190 6.217 1.441 1.0562 0.2386 -1.5544 +26065TIP3 OH233586 5.603 4.989 23.295 -0.0981 0.1702 -0.0385 +26065TIP3 H133587 5.683 5.007 23.245 -0.2447 0.9521 -0.0096 +26065TIP3 H233588 5.599 4.894 23.301 0.4613 0.1016 -0.6454 +26066TIP3 OH233589 10.658 2.479 23.434 -0.1759 0.1908 -0.6713 +26066TIP3 H133590 10.592 2.423 23.394 -0.7811 0.4647 -0.0793 +26066TIP3 H233591 10.726 2.418 23.464 -1.3931 -0.3850 1.0536 +26067TIP3 OH233592 11.255 8.348 3.619 0.0680 -0.0497 0.0698 +26067TIP3 H133593 11.329 8.298 3.585 -0.3852 -1.4821 1.0935 +26067TIP3 H233594 11.280 8.440 3.605 1.9799 -0.4880 0.2413 +26068TIP3 OH233595 6.789 10.788 23.485 -0.4951 -0.2164 0.3460 +26068TIP3 H133596 6.813 10.697 23.466 -0.0528 0.2631 -1.7179 +26068TIP3 H233597 6.849 10.815 23.554 -0.1124 -1.2653 0.4396 +26069TIP3 OH233598 4.655 4.451 20.522 0.2386 0.1237 -0.3485 +26069TIP3 H133599 4.572 4.404 20.526 -0.7557 1.8875 1.7835 +26069TIP3 H233600 4.719 4.390 20.559 -0.6668 -0.2685 0.6346 +26070TIP3 OH233601 0.829 1.704 1.702 0.0961 -0.2270 0.1549 +26070TIP3 H133602 0.913 1.712 1.749 0.8294 2.0461 -1.3372 +26070TIP3 H233603 0.793 1.793 1.704 -0.5650 -0.3800 -2.2109 +26071TIP3 OH233604 8.510 4.126 1.383 0.4394 -0.0011 0.1623 +26071TIP3 H133605 8.473 4.044 1.414 -1.1308 0.1308 -1.1913 +26071TIP3 H233606 8.492 4.189 1.452 -0.4287 -0.3094 0.2220 +26072TIP3 OH233607 4.137 4.312 20.978 0.4665 -0.1492 -0.9844 +26072TIP3 H133608 4.092 4.369 21.040 -0.5618 0.9923 -2.6913 +26072TIP3 H233609 4.091 4.325 20.895 0.0123 -3.6858 -1.4612 +26073TIP3 OH233610 3.297 1.161 23.107 -0.4854 -0.3844 0.3969 +26073TIP3 H133611 3.283 1.180 23.200 2.0695 -0.6825 0.9233 +26073TIP3 H233612 3.378 1.208 23.085 -1.7160 0.7797 -2.0675 +26074TIP3 OH233613 9.447 2.707 23.312 0.2693 -0.4531 0.1278 +26074TIP3 H133614 9.444 2.611 23.309 1.4080 -0.4869 -0.3031 +26074TIP3 H233615 9.431 2.733 23.221 -0.4688 -0.2137 0.3232 +26075TIP3 OH233616 1.721 4.860 22.425 0.3414 -0.7319 -0.2598 +26075TIP3 H133617 1.815 4.861 22.410 0.6871 -2.0321 1.4764 +26075TIP3 H233618 1.711 4.862 22.520 -1.3194 -1.9146 -0.3535 +26076TIP3 OH233619 11.658 6.585 2.164 -0.3873 0.6149 -0.5754 +26076TIP3 H133620 11.562 6.583 2.167 -0.4210 1.9359 0.8183 +26076TIP3 H233621 11.684 6.494 2.151 -1.8105 0.0367 0.3824 +26077TIP3 OH233622 7.624 1.144 0.181 -0.3332 0.5641 0.0489 +26077TIP3 H133623 7.542 1.132 0.132 -1.8200 -0.8166 2.6413 +26077TIP3 H233624 7.601 1.203 0.252 0.5162 -0.9531 1.6437 +26078TIP3 OH233625 11.163 1.621 0.341 -0.0155 -0.6446 0.3063 +26078TIP3 H133626 11.230 1.570 0.388 1.2064 0.7567 0.1660 +26078TIP3 H233627 11.098 1.642 0.408 -0.4076 -2.0992 0.4273 +26079TIP3 OH233628 5.184 9.335 -0.011 -0.4057 -0.0119 -0.0041 +26079TIP3 H133629 5.141 9.354 0.072 -0.6010 0.1374 -0.1397 +26079TIP3 H233630 5.232 9.254 0.005 -3.2121 -1.9566 -0.7300 +26080TIP3 OH233631 0.222 5.282 20.625 0.1754 0.0778 0.3850 +26080TIP3 H133632 0.226 5.266 20.530 -1.0665 -0.2483 0.3717 +26080TIP3 H233633 0.134 5.315 20.640 -0.0295 -0.9257 1.5757 +26081TIP3 OH233634 7.649 3.604 0.252 -0.0500 -0.3474 0.0389 +26081TIP3 H133635 7.666 3.570 0.340 0.5681 -0.0245 0.0504 +26081TIP3 H233636 7.562 3.572 0.231 0.3136 -1.5179 0.2500 +26082TIP3 OH233637 6.236 0.190 22.708 0.1506 0.4402 0.1500 +26082TIP3 H133638 6.324 0.172 22.677 0.6917 0.9740 1.2968 +26082TIP3 H233639 6.237 0.283 22.730 -0.7207 0.4694 0.1019 +26083TIP3 OH233640 3.977 6.992 0.196 0.7677 0.2466 -0.2298 +26083TIP3 H133641 4.029 7.069 0.172 0.1929 0.8021 0.2701 +26083TIP3 H233642 4.037 6.938 0.247 1.0615 0.5465 -0.2510 +26084TIP3 OH233643 0.163 7.273 3.136 0.6030 -0.5870 0.1895 +26084TIP3 H133644 0.249 7.308 3.114 0.7591 -0.5790 0.7815 +26084TIP3 H233645 0.118 7.345 3.181 0.3118 -0.6130 -0.0551 +26085TIP3 OH233646 10.238 11.229 2.994 0.4353 -0.2071 1.0274 +26085TIP3 H133647 10.199 11.219 2.907 0.4649 0.7734 0.8918 +26085TIP3 H233648 10.230 11.142 3.033 -1.9321 -0.0678 1.0081 +26086TIP3 OH233649 3.128 10.369 23.461 0.4522 0.0344 0.4371 +26086TIP3 H133650 3.154 10.339 23.374 1.2173 0.7563 0.4042 +26086TIP3 H233651 3.207 10.356 23.515 0.0964 -0.0685 0.9366 +26087TIP3 OH233652 1.198 4.970 21.057 -0.1214 0.1197 0.3413 +26087TIP3 H133653 1.285 4.937 21.033 -0.1856 -0.2470 0.6027 +26087TIP3 H233654 1.164 5.009 20.977 0.6221 1.0120 0.4388 +26088TIP3 OH233655 7.574 1.402 23.472 -0.4968 0.6248 0.0403 +26088TIP3 H133656 7.648 1.457 23.446 -0.4249 -0.6639 -2.9755 +26088TIP3 H233657 7.503 1.428 23.413 -1.6376 0.1017 1.1519 +26089TIP3 OH233658 0.845 3.208 3.024 0.9688 -0.6842 0.5059 +26089TIP3 H133659 0.793 3.143 3.071 2.0229 -0.3195 2.2649 +26089TIP3 H233660 0.913 3.234 3.086 2.8563 -0.6421 -1.4764 +26090TIP3 OH233661 7.455 5.356 1.545 -0.1619 0.2900 -0.4088 +26090TIP3 H133662 7.513 5.351 1.621 -2.6222 -3.9680 1.5511 +26090TIP3 H233663 7.372 5.387 1.580 -0.5578 1.2465 -2.0836 +26091TIP3 OH233664 6.901 4.228 20.145 -0.2134 -0.0506 0.0797 +26091TIP3 H133665 6.995 4.224 20.127 -0.3427 0.1117 -0.6394 +26091TIP3 H233666 6.890 4.179 20.227 0.8001 1.8102 1.3921 +26092TIP3 OH233667 1.964 4.549 23.148 -0.0985 -0.3809 -0.3320 +26092TIP3 H133668 1.922 4.555 23.234 -1.5265 -0.4597 -0.9806 +26092TIP3 H233669 2.030 4.481 23.157 -1.3790 -1.6031 0.2772 +26093TIP3 OH233670 3.124 4.999 19.425 0.1091 -0.0263 -0.3106 +26093TIP3 H133671 3.183 5.060 19.383 1.2471 0.0122 1.2577 +26093TIP3 H233672 3.106 5.038 19.511 -2.4105 0.0815 -0.8154 +26094TIP3 OH233673 4.107 2.093 22.957 0.3535 -0.2807 -0.1714 +26094TIP3 H133674 4.185 2.143 22.932 -0.8098 2.1798 0.8835 +26094TIP3 H233675 4.140 2.029 23.020 1.4507 1.1493 0.7704 +26095TIP3 OH233676 0.949 11.462 22.225 0.5863 0.3867 -0.1553 +26095TIP3 H133677 0.864 11.458 22.181 0.3625 -1.9060 0.3515 +26095TIP3 H233678 0.987 11.544 22.196 -0.2920 -0.1424 -3.2206 +26096TIP3 OH233679 11.491 7.483 21.256 -0.3586 0.0445 -0.6829 +26096TIP3 H133680 11.514 7.570 21.290 -0.5407 0.8496 -2.5175 +26096TIP3 H233681 11.537 7.477 21.173 -0.8335 -1.3965 -0.8649 +26097TIP3 OH233682 2.172 1.466 21.637 0.0827 -0.1904 -0.2764 +26097TIP3 H133683 2.127 1.393 21.680 1.5346 -1.3701 -0.6507 +26097TIP3 H233684 2.265 1.441 21.639 0.5439 1.3563 -0.9949 +26098TIP3 OH233685 6.023 1.955 23.331 0.1754 -0.3518 0.3074 +26098TIP3 H133686 6.023 2.003 23.414 1.6639 0.2787 -0.0238 +26098TIP3 H233687 6.023 2.024 23.264 1.9547 -0.7720 -0.1778 +26099TIP3 OH233688 3.410 3.788 20.658 0.0083 0.0616 0.0990 +26099TIP3 H133689 3.328 3.746 20.633 -0.7896 2.1833 -1.1519 +26099TIP3 H233690 3.478 3.727 20.629 -1.0986 -0.7503 -0.8836 +26100TIP3 OH233691 9.748 1.986 2.503 0.7006 0.5218 0.2549 +26100TIP3 H133692 9.729 2.076 2.475 0.2079 0.0706 -0.9287 +26100TIP3 H233693 9.764 1.993 2.597 0.0778 1.7657 0.2908 +26101TIP3 OH233694 2.027 7.567 19.022 -0.1668 0.3227 0.0062 +26101TIP3 H133695 1.945 7.566 18.974 1.0804 1.4628 -2.2976 +26101TIP3 H233696 2.074 7.644 18.990 1.1970 0.5907 2.3762 +26102TIP3 OH233697 10.365 11.180 0.306 -0.6763 -0.6102 0.0340 +26102TIP3 H133698 10.306 11.116 0.346 0.3252 -2.4508 -1.2918 +26102TIP3 H233699 10.400 11.135 0.229 -1.8441 2.4447 -2.4798 +26103TIP3 OH233700 7.932 4.163 20.729 0.0801 0.1589 -0.5748 +26103TIP3 H133701 7.895 4.089 20.777 -0.5390 1.1285 0.4953 +26103TIP3 H233702 7.889 4.160 20.643 -1.1383 0.1835 0.0085 +26104TIP3 OH233703 0.247 7.731 19.146 0.2737 -0.0442 0.0880 +26104TIP3 H133704 0.206 7.802 19.196 1.1802 0.3982 0.2230 +26104TIP3 H233705 0.239 7.655 19.203 1.9383 0.6098 1.2759 +26105TIP3 OH233706 6.544 5.030 2.115 0.2045 0.7773 -0.1512 +26105TIP3 H133707 6.556 5.069 2.202 0.3624 0.0575 0.1574 +26105TIP3 H233708 6.484 5.090 2.070 -0.9051 0.4974 0.9073 +26106TIP3 OH233709 7.426 6.594 0.030 -0.2016 0.5915 -0.1316 +26106TIP3 H133710 7.519 6.571 0.030 -0.5073 -0.7666 0.3617 +26106TIP3 H233711 7.405 6.609 0.122 -0.7202 -0.3272 -0.0835 +26107TIP3 OH233712 4.619 4.964 3.124 0.6041 0.9549 -0.1273 +26107TIP3 H133713 4.588 4.997 3.208 0.0297 1.7430 -0.6303 +26107TIP3 H233714 4.676 5.033 3.090 -0.9451 1.7035 -1.3785 +26108TIP3 OH233715 5.809 10.184 20.272 -0.4187 -0.1802 0.2998 +26108TIP3 H133716 5.856 10.105 20.248 -0.7750 -0.0877 -0.7372 +26108TIP3 H233717 5.860 10.222 20.344 0.9141 -0.2434 -0.5920 +26109TIP3 OH233718 9.923 0.252 23.401 -0.3867 -0.2235 0.1870 +26109TIP3 H133719 9.898 0.271 23.492 0.0427 1.0246 0.0739 +26109TIP3 H233720 10.017 0.237 23.405 0.1290 2.3275 -0.3374 +26110TIP3 OH233721 2.137 6.185 20.787 -0.6266 -0.0555 0.1264 +26110TIP3 H133722 2.132 6.090 20.790 -1.8470 -0.0009 0.3076 +26110TIP3 H233723 2.221 6.206 20.827 -0.0266 -1.0794 -0.5700 +26111TIP3 OH233724 8.631 2.767 22.429 0.3013 -0.0259 -0.1349 +26111TIP3 H133725 8.560 2.737 22.371 0.7839 -0.6649 -0.4024 +26111TIP3 H233726 8.706 2.779 22.370 0.2721 1.1939 0.0553 +26112TIP3 OH233727 8.089 7.934 20.036 0.1683 -0.3576 0.2332 +26112TIP3 H133728 8.102 7.974 19.950 0.4779 -2.5103 -0.8097 +26112TIP3 H233729 8.000 7.959 20.062 0.7310 1.8469 0.1938 +26113TIP3 OH233730 2.801 6.113 1.693 0.0935 -0.0568 -0.2609 +26113TIP3 H133731 2.829 6.195 1.652 0.9292 0.0508 0.4814 +26113TIP3 H233732 2.708 6.107 1.675 0.1290 0.8054 -0.7621 +26114TIP3 OH233733 2.385 11.349 22.988 -0.0811 0.6075 -0.6148 +26114TIP3 H133734 2.477 11.325 22.999 0.1204 0.8374 -1.6792 +26114TIP3 H233735 2.374 11.356 22.893 -2.0293 -2.6084 -0.7732 +26115TIP3 OH233736 4.617 5.541 0.645 0.2182 0.2258 0.2349 +26115TIP3 H133737 4.612 5.446 0.649 0.3181 0.1740 -0.5516 +26115TIP3 H233738 4.663 5.559 0.563 0.6110 0.9452 0.6046 +26116TIP3 OH233739 4.984 11.191 22.814 0.3111 0.1395 -0.0501 +26116TIP3 H133740 4.936 11.149 22.886 -2.0823 0.6407 -1.2436 +26116TIP3 H233741 4.996 11.121 22.749 1.1625 0.0419 0.2015 +26117TIP3 OH233742 10.268 6.400 3.230 0.3483 0.2479 0.4287 +26117TIP3 H133743 10.232 6.433 3.312 0.2335 0.1247 0.4276 +26117TIP3 H233744 10.228 6.314 3.218 -1.7799 1.3490 -1.1218 +26118TIP3 OH233745 1.316 9.264 3.803 -0.2782 0.2950 -0.7702 +26118TIP3 H133746 1.298 9.256 3.709 0.8970 1.2252 -1.1101 +26118TIP3 H233747 1.268 9.343 3.829 0.2610 0.6516 -0.8427 +26119TIP3 OH233748 6.295 1.902 20.600 0.1450 -0.1214 0.2998 +26119TIP3 H133749 6.362 1.863 20.655 -0.1302 0.5312 1.1172 +26119TIP3 H233750 6.226 1.835 20.594 0.1702 -0.1848 0.7573 +26120TIP3 OH233751 0.151 10.317 22.507 0.5988 0.1676 0.0976 +26120TIP3 H133752 0.226 10.375 22.504 1.4483 -0.8803 0.3566 +26120TIP3 H233753 0.128 10.301 22.415 -0.4087 1.8394 0.0288 +26121TIP3 OH233754 1.057 11.735 2.109 0.2848 0.0236 0.3964 +26121TIP3 H133755 1.069 11.690 2.192 -2.6990 0.4404 1.1959 +26121TIP3 H233756 1.003 11.675 2.057 1.4332 0.1144 -0.9648 +26122TIP3 OH233757 3.040 11.023 21.853 0.4486 -0.2251 0.1098 +26122TIP3 H133758 3.060 11.098 21.797 0.1641 -0.3065 -0.0982 +26122TIP3 H233759 2.985 11.059 21.923 -0.4231 -0.4064 -0.4731 +26123TIP3 OH233760 9.130 0.390 2.500 0.1972 0.1273 0.4805 +26123TIP3 H133761 9.041 0.391 2.534 0.1687 -1.4292 0.5220 +26123TIP3 H233762 9.179 0.338 2.564 1.1887 1.1281 0.5666 +26124TIP3 OH233763 10.384 6.043 1.813 -0.0637 0.0708 -0.3034 +26124TIP3 H133764 10.464 6.089 1.841 -0.1064 -0.0508 0.0090 +26124TIP3 H233765 10.313 6.104 1.834 -0.0476 0.2371 -0.7057 +26125TIP3 OH233766 8.513 6.948 22.474 -0.4083 -0.6369 -0.0750 +26125TIP3 H133767 8.599 6.920 22.506 0.0956 -0.0078 -0.8435 +26125TIP3 H233768 8.459 6.870 22.480 -0.6591 -0.3416 3.2693 +26126TIP3 OH233769 7.190 11.341 20.992 0.4967 0.0431 0.2843 +26126TIP3 H133770 7.218 11.270 21.050 0.3670 -1.0861 -0.9995 +26126TIP3 H233771 7.173 11.298 20.908 1.1904 1.7200 -0.7516 +26127TIP3 OH233772 1.708 3.880 23.144 -0.4623 -0.0535 0.2572 +26127TIP3 H133773 1.699 3.946 23.213 0.5476 0.5562 -0.1727 +26127TIP3 H233774 1.686 3.797 23.188 -3.2050 0.6673 0.4453 +26128TIP3 OH233775 3.450 2.890 20.697 -0.5178 -1.2994 -0.2829 +26128TIP3 H133776 3.420 2.821 20.638 -0.5898 -1.0416 -0.5489 +26128TIP3 H233777 3.540 2.867 20.718 0.5733 0.1822 -2.8880 +26129TIP3 OH233778 2.425 5.717 2.408 0.4102 0.1618 -0.3238 +26129TIP3 H133779 2.358 5.770 2.366 -1.7859 -0.4159 2.1509 +26129TIP3 H233780 2.401 5.627 2.386 -0.4017 -0.1114 1.5084 +26130TIP3 OH233781 1.786 8.366 19.583 0.1648 -1.0016 -0.5305 +26130TIP3 H133782 1.801 8.277 19.614 1.4408 -0.1533 1.4516 +26130TIP3 H233783 1.830 8.370 19.498 0.4431 -2.1389 -0.4520 +26131TIP3 OH233784 0.870 11.420 20.723 -0.3034 0.0904 0.0879 +26131TIP3 H133785 0.846 11.406 20.631 -0.9850 0.8916 0.1278 +26131TIP3 H233786 0.813 11.492 20.752 0.6345 0.5622 0.8334 +26132TIP3 OH233787 8.472 10.640 2.193 0.1319 0.4327 -0.0597 +26132TIP3 H133788 8.513 10.725 2.210 0.7914 0.4298 -1.4546 +26132TIP3 H233789 8.545 10.578 2.196 -0.0685 0.1599 -0.7359 +26133TIP3 OH233790 1.097 0.410 3.257 -0.2900 0.6116 -0.6048 +26133TIP3 H133791 1.174 0.463 3.282 0.3150 0.6985 -2.5266 +26133TIP3 H233792 1.029 0.474 3.239 0.1827 0.7340 -2.0728 +26134TIP3 OH233793 6.470 5.654 23.368 0.5173 -0.4201 -0.0034 +26134TIP3 H133794 6.497 5.619 23.453 1.7059 -0.4269 -0.3682 +26134TIP3 H233795 6.379 5.683 23.381 0.9140 0.2185 1.4476 +26135TIP3 OH233796 10.921 10.303 19.672 -0.3162 0.1794 -0.1131 +26135TIP3 H133797 10.857 10.233 19.657 0.6829 -0.8131 0.1456 +26135TIP3 H233798 10.928 10.347 19.587 -1.5789 0.5290 -0.0594 +26136TIP3 OH233799 11.196 4.945 22.726 0.2384 -0.2972 0.2687 +26136TIP3 H133800 11.129 4.994 22.678 1.3202 -0.3514 -1.3702 +26136TIP3 H233801 11.146 4.884 22.781 -1.0662 0.7163 0.2536 +26137TIP3 OH233802 1.073 3.260 1.840 -0.6562 -0.2438 -0.0022 +26137TIP3 H133803 1.048 3.238 1.750 -1.9061 -0.8802 0.4826 +26137TIP3 H233804 1.110 3.180 1.875 0.7575 0.2808 -0.2395 +26138TIP3 OH233805 0.818 8.961 20.358 -0.6642 0.4871 0.3772 +26138TIP3 H133806 0.877 8.985 20.429 -2.3084 1.4929 1.4617 +26138TIP3 H233807 0.738 8.931 20.401 -1.0199 -0.7468 -1.0509 +26139TIP3 OH233808 2.697 4.777 0.905 -0.2541 -0.1585 1.1630 +26139TIP3 H133809 2.704 4.683 0.922 1.5143 0.0381 1.7409 +26139TIP3 H233810 2.761 4.794 0.836 -1.1841 0.4999 0.4308 +26140TIP3 OH233811 5.866 3.454 1.117 -0.6901 -0.0703 0.8121 +26140TIP3 H133812 5.783 3.485 1.080 0.4887 1.5981 -0.5878 +26140TIP3 H233813 5.857 3.467 1.211 -1.4308 1.6307 0.5370 +26141TIP3 OH233814 9.898 4.603 1.351 0.0955 0.5963 0.2423 +26141TIP3 H133815 9.985 4.605 1.310 0.2335 -0.3158 0.4663 +26141TIP3 H233816 9.900 4.524 1.406 -0.5557 1.0647 0.9584 +26142TIP3 OH233817 5.156 8.793 3.922 0.6118 -0.0048 0.5406 +26142TIP3 H133818 5.245 8.774 3.892 0.2603 1.3216 -1.5475 +26142TIP3 H233819 5.113 8.831 3.845 -1.4228 0.4186 1.8322 +26143TIP3 OH233820 11.017 7.807 21.788 -0.0691 -0.2553 -0.5329 +26143TIP3 H133821 10.929 7.774 21.807 -0.1699 0.6369 0.6957 +26143TIP3 H233822 11.004 7.868 21.716 -0.3390 -0.6923 -0.8585 +26144TIP3 OH233823 1.875 3.325 20.654 -0.1082 -0.3031 -0.1447 +26144TIP3 H133824 1.882 3.235 20.684 -1.7003 -0.1061 0.9452 +26144TIP3 H233825 1.864 3.376 20.735 -0.6801 0.6877 -0.8336 +26145TIP3 OH233826 0.055 11.468 22.386 -0.1789 0.1205 -0.1596 +26145TIP3 H133827 0.091 11.555 22.372 1.6027 -0.7141 -1.0493 +26145TIP3 H233828 0.126 11.408 22.363 -0.9209 -1.5757 1.6203 +26146TIP3 OH233829 6.326 8.719 20.609 -0.5829 0.1136 0.0285 +26146TIP3 H133830 6.314 8.682 20.696 -3.0576 -2.6056 -1.2854 +26146TIP3 H233831 6.399 8.670 20.571 -0.6585 0.0384 -0.0209 +26147TIP3 OH233832 8.158 8.566 1.547 -0.5314 0.0406 -0.3249 +26147TIP3 H133833 8.181 8.654 1.574 2.9177 -0.6112 -0.7026 +26147TIP3 H233834 8.171 8.566 1.452 0.6195 -1.1007 -0.2014 +26148TIP3 OH233835 0.886 7.277 22.865 0.3531 0.0186 0.2145 +26148TIP3 H133836 0.857 7.282 22.956 -0.4304 1.5205 -0.0902 +26148TIP3 H233837 0.921 7.364 22.846 0.7428 -0.3510 -0.8497 +26149TIP3 OH233838 9.824 0.170 1.393 0.8679 0.1582 0.2690 +26149TIP3 H133839 9.768 0.157 1.470 0.1415 -0.5681 -0.3611 +26149TIP3 H233840 9.803 0.096 1.336 2.2693 0.0297 -0.1153 +26150TIP3 OH233841 7.137 6.848 21.115 0.0697 -0.4416 -0.2161 +26150TIP3 H133842 7.216 6.898 21.137 -0.1414 -0.2012 0.0026 +26150TIP3 H233843 7.117 6.800 21.196 -1.1612 1.0414 0.4097 +26151TIP3 OH233844 1.338 3.866 21.658 0.2902 0.2923 0.7480 +26151TIP3 H133845 1.419 3.818 21.640 0.0902 -0.1780 1.0739 +26151TIP3 H233846 1.366 3.938 21.714 0.4399 -0.0936 1.1853 +26152TIP3 OH233847 10.406 9.957 23.365 0.5371 -0.0444 -0.2662 +26152TIP3 H133848 10.424 10.016 23.292 1.1511 1.5502 1.0967 +26152TIP3 H233849 10.319 9.921 23.347 0.5286 0.5843 -1.5797 +26153TIP3 OH233850 9.816 4.682 21.658 0.2636 -0.7070 -0.0044 +26153TIP3 H133851 9.910 4.666 21.671 0.6758 1.4704 0.0730 +26153TIP3 H233852 9.787 4.725 21.738 -0.7502 -1.0544 -0.1614 +26154TIP3 OH233853 4.746 11.483 22.924 -0.3580 0.4660 0.7440 +26154TIP3 H133854 4.776 11.574 22.930 0.3625 0.2600 0.4313 +26154TIP3 H233855 4.804 11.435 22.984 -0.2581 0.1022 0.3584 +26155TIP3 OH233856 6.788 4.518 21.640 -0.0757 -0.3546 0.2351 +26155TIP3 H133857 6.783 4.425 21.618 -0.4756 -0.1014 -0.7941 +26155TIP3 H233858 6.853 4.554 21.580 -0.1627 0.0993 0.4050 +26156TIP3 OH233859 4.709 6.169 22.802 0.2314 0.2584 -0.4155 +26156TIP3 H133860 4.665 6.244 22.762 0.2302 1.0101 0.9446 +26156TIP3 H233861 4.669 6.161 22.888 1.1047 -0.5338 -0.0655 +26157TIP3 OH233862 6.354 10.764 0.214 -0.2538 -0.3484 0.2600 +26157TIP3 H133863 6.263 10.735 0.215 -0.4648 0.2987 0.9718 +26157TIP3 H233864 6.373 10.786 0.305 0.5468 -0.2637 0.0791 +26158TIP3 OH233865 8.340 9.003 22.671 0.1846 0.4491 -0.4131 +26158TIP3 H133866 8.304 8.916 22.689 -0.3554 1.0431 1.6874 +26158TIP3 H233867 8.381 8.994 22.585 -0.6531 -1.6162 -0.6769 +26159TIP3 OH233868 3.873 7.327 22.890 -0.0597 -0.2570 -0.4853 +26159TIP3 H133869 3.968 7.325 22.907 0.2062 -1.9331 -1.8957 +26159TIP3 H233870 3.838 7.256 22.944 -0.8137 1.3834 1.3003 +26160TIP3 OH233871 5.079 10.882 21.085 -0.5757 -0.8842 0.3524 +26160TIP3 H133872 5.077 10.934 21.165 0.7923 -0.6283 0.2507 +26160TIP3 H233873 5.007 10.916 21.032 -0.3097 0.2335 0.6931 +26161TIP3 OH233874 1.456 10.269 0.512 0.6437 0.1642 -0.0076 +26161TIP3 H133875 1.531 10.320 0.540 0.9560 -0.6016 0.5962 +26161TIP3 H233876 1.428 10.309 0.430 0.4380 1.7404 0.7881 +26162TIP3 OH233877 6.857 8.159 2.491 -0.0951 -0.0090 -0.0889 +26162TIP3 H133878 6.863 8.242 2.538 -1.5396 -0.1491 0.3837 +26162TIP3 H233879 6.821 8.182 2.406 0.6565 -0.0097 -0.4154 +26163TIP3 OH233880 8.587 6.941 23.457 -0.1841 -0.6118 -0.3610 +26163TIP3 H133881 8.609 6.868 23.514 -0.5290 -1.4948 -1.3315 +26163TIP3 H233882 8.525 6.994 23.507 1.1749 -0.1448 0.9334 +26164TIP3 OH233883 1.920 6.360 0.584 0.2143 -0.5594 -0.1816 +26164TIP3 H133884 1.994 6.398 0.537 0.8312 -1.8468 -0.2967 +26164TIP3 H233885 1.850 6.425 0.577 1.8584 1.5371 1.4985 +26165TIP3 OH233886 10.559 6.784 20.605 0.3046 0.0641 -0.0667 +26165TIP3 H133887 10.594 6.756 20.520 0.5436 0.0501 0.0343 +26165TIP3 H233888 10.467 6.801 20.589 0.5595 1.0338 -0.5721 +26166TIP3 OH233889 6.791 6.998 3.133 -0.0956 0.1848 0.1824 +26166TIP3 H133890 6.769 7.034 3.047 0.4210 0.0745 -0.0030 +26166TIP3 H233891 6.814 6.907 3.116 1.2582 0.4996 0.2392 +26167TIP3 OH233892 5.803 3.262 22.367 0.2714 0.1303 0.1997 +26167TIP3 H133893 5.744 3.200 22.409 -0.8217 -0.8360 -2.5528 +26167TIP3 H233894 5.886 3.215 22.360 0.4559 0.2886 1.1761 +26168TIP3 OH233895 3.896 1.844 20.326 0.4539 0.0576 0.5670 +26168TIP3 H133896 3.879 1.906 20.397 -0.3300 -0.1406 0.5663 +26168TIP3 H233897 3.937 1.897 20.257 0.9429 0.3096 1.0445 +26169TIP3 OH233898 0.651 9.669 3.046 -0.0534 -0.0428 0.8242 +26169TIP3 H133899 0.737 9.663 3.088 -0.1203 1.4297 1.2151 +26169TIP3 H233900 0.595 9.614 3.100 0.4294 -0.2181 1.1572 +26170TIP3 OH233901 9.701 8.707 4.156 0.3337 -0.7101 0.2530 +26170TIP3 H133902 9.634 8.773 4.173 0.7887 -0.4302 1.0045 +26170TIP3 H233903 9.661 8.647 4.093 0.1056 0.5751 -0.8573 +26171TIP3 OH233904 3.442 10.618 1.961 -0.0570 0.3217 0.4126 +26171TIP3 H133905 3.367 10.668 1.928 -0.2540 -0.8767 -1.0581 +26171TIP3 H233906 3.513 10.637 1.898 0.1943 -0.3239 0.4906 +26172TIP3 OH233907 2.621 6.174 2.361 0.6666 -0.0851 0.4658 +26172TIP3 H133908 2.671 6.227 2.422 -0.0727 0.4691 0.6092 +26172TIP3 H233909 2.560 6.235 2.320 -0.3324 -0.8320 0.7727 +26173TIP3 OH233910 6.052 6.811 22.469 0.0851 0.5598 0.0995 +26173TIP3 H133911 6.005 6.781 22.548 -1.0766 0.4885 -0.5943 +26173TIP3 H233912 6.105 6.735 22.443 -0.3736 0.2039 0.1861 +26174TIP3 OH233913 1.255 3.151 22.810 -0.6378 0.2413 -0.7300 +26174TIP3 H133914 1.321 3.146 22.879 0.4479 3.4904 -1.3583 +26174TIP3 H233915 1.175 3.119 22.851 0.4813 -0.0809 1.3237 +26175TIP3 OH233916 0.956 0.623 3.175 0.0037 -0.0451 0.0900 +26175TIP3 H133917 0.916 0.709 3.186 0.1197 0.3259 -1.9486 +26175TIP3 H233918 1.018 0.635 3.103 0.3665 -1.7365 0.0772 +26176TIP3 OH233919 -0.007 5.879 1.002 0.0012 0.2063 0.2116 +26176TIP3 H133920 -0.038 5.933 0.929 2.2269 -2.5196 -3.0785 +26176TIP3 H233921 0.069 5.927 1.036 0.3246 0.4868 -0.8543 +26177TIP3 OH233922 3.275 2.474 18.760 0.0736 0.0220 -0.0851 +26177TIP3 H133923 3.339 2.544 18.768 0.3415 -0.4305 3.8269 +26177TIP3 H233924 3.262 2.443 18.850 -1.9852 -3.2059 -1.3090 +26178TIP3 OH233925 1.263 11.456 2.205 -0.2811 -0.5946 0.5686 +26178TIP3 H133926 1.249 11.380 2.149 1.2086 -0.6296 0.2195 +26178TIP3 H233927 1.233 11.427 2.292 -1.4004 -0.9613 0.0778 +26179TIP3 OH233928 8.243 1.833 0.020 -0.7020 0.3055 -0.5524 +26179TIP3 H133929 8.264 1.845 0.112 -1.5503 1.4189 -0.4749 +26179TIP3 H233930 8.288 1.905 -0.025 0.3983 -0.7073 -1.1441 +26180TIP3 OH233931 4.043 8.488 19.751 0.0445 0.6415 -0.0697 +26180TIP3 H133932 4.106 8.423 19.782 -1.6250 -1.0806 -0.1143 +26180TIP3 H233933 4.094 8.545 19.694 1.7948 0.0320 0.8106 +26181TIP3 OH233934 11.687 4.445 22.463 -0.3388 0.3822 -0.2047 +26181TIP3 H133935 11.631 4.372 22.437 -0.8068 0.4599 0.5708 +26181TIP3 H233936 11.743 4.409 22.532 -0.7479 0.8248 0.3631 +26182TIP3 OH233937 6.745 9.690 3.765 -0.0793 0.3478 -0.8947 +26182TIP3 H133938 6.839 9.686 3.785 -0.1029 -0.5227 -0.9050 +26182TIP3 H233939 6.723 9.783 3.771 0.1562 0.3166 2.0059 +26183TIP3 OH233940 5.986 2.324 4.422 0.0448 -0.3865 0.6186 +26183TIP3 H133941 6.020 2.244 4.464 1.4086 -0.8956 -1.2839 +26183TIP3 H233942 6.054 2.348 4.359 -0.6119 1.9798 0.7328 +26184TIP3 OH233943 5.361 3.023 2.276 0.1801 0.3148 -0.5309 +26184TIP3 H133944 5.394 2.942 2.315 -0.8955 -0.4072 -1.0664 +26184TIP3 H233945 5.388 3.091 2.337 -1.0501 -0.7275 1.2795 +26185TIP3 OH233946 8.052 2.502 22.041 0.0320 -0.5807 -0.2586 +26185TIP3 H133947 7.960 2.517 22.063 -0.5106 -3.4119 -0.2291 +26185TIP3 H233948 8.100 2.540 22.114 -1.1912 -0.1638 0.3624 +26186TIP3 OH233949 11.181 5.038 2.454 0.0505 0.2728 -0.0288 +26186TIP3 H133950 11.242 5.077 2.390 -0.0385 -2.3917 -1.9054 +26186TIP3 H233951 11.098 5.084 2.438 -0.0513 -0.5432 -2.1392 +26187TIP3 OH233952 1.965 5.256 19.754 -0.2006 -0.4100 -0.0129 +26187TIP3 H133953 1.881 5.269 19.798 0.6078 -0.3781 1.5873 +26187TIP3 H233954 1.991 5.344 19.726 -0.6214 -0.4029 -0.4013 +26188TIP3 OH233955 1.585 10.024 2.589 0.3061 -0.1685 -0.3656 +26188TIP3 H133956 1.504 10.001 2.636 1.1961 -1.0140 0.8297 +26188TIP3 H233957 1.581 10.119 2.580 -0.9708 -0.2258 -0.6267 +26189TIP3 OH233958 3.331 7.271 0.113 -0.1233 0.1118 -0.1891 +26189TIP3 H133959 3.288 7.276 0.198 1.5903 2.6624 0.6376 +26189TIP3 H233960 3.394 7.200 0.121 0.5877 0.8454 0.9950 +26190TIP3 OH233961 2.025 2.049 21.507 0.2748 -0.1311 0.0878 +26190TIP3 H133962 2.064 2.010 21.429 -0.3622 -2.2196 0.7338 +26190TIP3 H233963 2.069 2.006 21.581 -1.3776 -0.6612 0.8344 +26191TIP3 OH233964 6.231 7.338 2.813 -0.1005 -0.3190 -0.5178 +26191TIP3 H133965 6.258 7.430 2.816 -0.6548 -0.1617 -0.2794 +26191TIP3 H233966 6.311 7.291 2.789 -0.0197 0.3148 -1.5624 +26192TIP3 OH233967 1.035 7.520 21.449 0.4590 -0.1464 0.2948 +26192TIP3 H133968 1.070 7.496 21.535 0.2526 -0.9931 0.1516 +26192TIP3 H233969 1.112 7.524 21.392 0.5474 -0.0137 0.4235 +26193TIP3 OH233970 6.071 11.191 20.917 0.4313 0.1425 0.4303 +26193TIP3 H133971 6.147 11.245 20.895 0.3599 -0.3697 -1.1582 +26193TIP3 H233972 6.065 11.197 21.012 0.1284 3.3558 0.3429 +26194TIP3 OH233973 6.413 1.042 1.600 0.7765 1.1295 0.1057 +26194TIP3 H133974 6.337 1.030 1.543 2.0395 -1.1586 -1.2637 +26194TIP3 H233975 6.486 1.057 1.540 1.8917 0.3790 1.2231 +26195TIP3 OH233976 9.408 9.839 20.810 0.3255 -0.1992 0.2837 +26195TIP3 H133977 9.393 9.933 20.820 1.2503 0.0346 -0.3268 +26195TIP3 H233978 9.407 9.805 20.899 0.4923 0.4812 0.5556 +26196TIP3 OH233979 4.588 7.768 2.896 -0.3022 0.6103 0.4273 +26196TIP3 H133980 4.579 7.860 2.872 1.3976 0.4962 -0.7936 +26196TIP3 H233981 4.543 7.720 2.827 0.3160 0.4743 0.1103 +26197TIP3 OH233982 7.203 9.855 0.910 -0.2145 0.0308 0.0542 +26197TIP3 H133983 7.180 9.784 0.970 0.6760 0.0144 0.3909 +26197TIP3 H233984 7.280 9.822 0.863 -0.6050 0.2384 -0.7526 +26198TIP3 OH233985 5.328 8.839 1.972 0.5305 0.3577 -0.1241 +26198TIP3 H133986 5.421 8.817 1.969 0.2824 -0.6862 -0.9843 +26198TIP3 H233987 5.317 8.906 1.905 0.4735 -0.3871 -0.8817 +26199TIP3 OH233988 11.065 10.937 1.101 0.5627 0.0724 0.9859 +26199TIP3 H133989 11.146 10.924 1.052 0.6856 0.8894 0.9614 +26199TIP3 H233990 11.052 10.855 1.148 -1.2092 -2.0233 -2.7290 +26200TIP3 OH233991 2.344 0.692 1.282 0.4218 0.0328 0.6045 +26200TIP3 H133992 2.330 0.738 1.199 -0.0806 -0.4054 0.4392 +26200TIP3 H233993 2.421 0.637 1.265 -0.4478 -1.0466 -0.0235 +26201TIP3 OH233994 8.477 5.866 20.597 -0.2218 -0.2890 -0.1744 +26201TIP3 H133995 8.396 5.848 20.550 -1.6803 0.6765 1.8269 +26201TIP3 H233996 8.450 5.874 20.689 1.7615 2.2792 0.2936 +26202TIP3 OH233997 4.361 0.529 2.519 0.0907 -0.2765 -0.4119 +26202TIP3 H133998 4.267 0.510 2.529 -0.0770 0.0228 -1.3033 +26202TIP3 H233999 4.364 0.608 2.466 0.8594 -0.8309 -1.2255 +26203TIP3 OH234000 4.574 9.185 2.314 -0.3329 0.2169 0.1134 +26203TIP3 H134001 4.626 9.104 2.314 0.7270 0.8102 2.3688 +26203TIP3 H234002 4.627 9.247 2.264 -0.8218 -0.2454 -1.0236 +26204TIP3 OH234003 4.165 8.642 0.836 0.6306 0.9260 0.2669 +26204TIP3 H134004 4.206 8.559 0.861 1.6491 1.4203 0.2849 +26204TIP3 H234005 4.221 8.677 0.767 -1.2713 0.3313 -1.7045 +26205TIP3 OH234006 9.239 8.738 0.636 0.3702 -0.1211 0.7033 +26205TIP3 H134007 9.244 8.647 0.606 -0.6510 0.3639 -1.0704 +26205TIP3 H234008 9.251 8.732 0.731 -0.3590 -2.1686 0.7258 +26206TIP3 OH234009 6.904 2.387 3.847 0.0057 0.5525 0.2240 +26206TIP3 H134010 6.971 2.447 3.817 -0.9499 1.8613 0.5884 +26206TIP3 H234011 6.821 2.433 3.831 -0.8470 -1.1449 -0.5432 +26207TIP3 OH234012 5.866 0.224 2.349 -0.2462 0.6830 0.9426 +26207TIP3 H134013 5.955 0.221 2.313 0.3634 -0.8057 2.4299 +26207TIP3 H234014 5.826 0.143 2.319 -0.8247 0.9583 0.9638 +26208TIP3 OH234015 9.019 3.928 22.973 0.2047 -0.2309 0.2159 +26208TIP3 H134016 8.996 3.892 22.887 3.3881 -0.4668 -0.6642 +26208TIP3 H234017 9.072 4.005 22.953 -2.1328 2.0590 2.0708 +26209TIP3 OH234018 7.453 6.214 19.736 0.2726 -0.2567 -0.5943 +26209TIP3 H134019 7.372 6.183 19.694 0.4106 -1.3298 -0.0922 +26209TIP3 H234020 7.497 6.263 19.667 -0.0495 -1.0276 -1.3782 +26210TIP3 OH234021 9.249 8.416 20.995 -0.2977 -0.3616 0.1590 +26210TIP3 H134022 9.282 8.505 21.002 -0.9590 -0.1124 0.1519 +26210TIP3 H234023 9.277 8.387 20.908 0.7731 -0.5252 0.5373 +26211TIP3 OH234024 8.588 10.000 20.445 -0.5399 0.0397 0.0312 +26211TIP3 H134025 8.675 9.979 20.479 -1.4043 -1.7969 1.2802 +26211TIP3 H234026 8.582 9.952 20.362 0.4008 1.9770 -1.2322 +26212TIP3 OH234027 5.172 1.449 2.202 0.2322 -0.1637 0.1022 +26212TIP3 H134028 5.143 1.441 2.293 0.7926 0.0056 0.3012 +26212TIP3 H234029 5.152 1.540 2.179 0.3425 -0.1291 0.1445 +26213TIP3 OH234030 4.987 4.620 20.708 -0.1580 0.2319 0.0415 +26213TIP3 H134031 5.049 4.645 20.777 -1.6311 -0.1351 1.5528 +26213TIP3 H234032 4.960 4.704 20.670 0.3997 0.4628 0.1383 +26214TIP3 OH234033 1.515 4.787 0.313 0.7098 -0.0614 -0.3522 +26214TIP3 H134034 1.488 4.879 0.318 0.2287 -0.2312 0.2787 +26214TIP3 H234035 1.599 4.784 0.357 0.0831 -0.1581 0.8854 +26215TIP3 OH234036 3.181 7.782 22.771 -0.3813 0.2367 0.4761 +26215TIP3 H134037 3.115 7.715 22.790 1.3167 -1.8641 -0.5570 +26215TIP3 H234038 3.142 7.836 22.703 -1.7490 0.2217 1.2299 +26216TIP3 OH234039 1.381 2.237 23.416 -0.4439 -0.1017 -0.1617 +26216TIP3 H134040 1.299 2.262 23.373 -1.1229 1.9966 2.1200 +26216TIP3 H234041 1.433 2.318 23.415 0.6345 -0.7699 0.4983 +26217TIP3 OH234042 5.233 11.456 3.160 0.4880 0.5454 0.2146 +26217TIP3 H134043 5.187 11.375 3.138 1.0768 -0.0860 1.2637 +26217TIP3 H234044 5.165 11.523 3.159 0.2179 0.3253 -2.0357 +26218TIP3 OH234045 5.645 4.723 0.183 -0.3866 -0.1340 0.2425 +26218TIP3 H134046 5.641 4.778 0.261 -1.0770 -0.4594 0.4422 +26218TIP3 H234047 5.721 4.668 0.196 1.8769 2.4135 -1.0835 +26219TIP3 OH234048 5.457 1.212 20.257 0.4786 -0.2605 -0.1541 +26219TIP3 H134049 5.500 1.174 20.334 0.1156 -0.3184 0.0199 +26219TIP3 H234050 5.368 1.231 20.286 0.1748 -0.7832 -0.7173 +26220TIP3 OH234051 9.248 5.393 2.436 -0.7539 -0.5293 0.1816 +26220TIP3 H134052 9.187 5.455 2.476 -0.2797 -0.6728 1.1510 +26220TIP3 H234053 9.294 5.353 2.510 1.2680 0.3181 -0.5581 +26221TIP3 OH234054 11.301 0.065 22.609 0.0127 -0.0620 0.6217 +26221TIP3 H134055 11.385 0.052 22.564 0.4177 1.0143 1.0408 +26221TIP3 H234056 11.323 0.062 22.702 0.0123 2.5903 0.7604 +26222TIP3 OH234057 11.069 1.996 20.520 0.1842 0.2371 0.0020 +26222TIP3 H134058 10.987 2.032 20.485 0.1538 -0.8104 -1.0616 +26222TIP3 H234059 11.099 1.935 20.453 1.9853 0.7864 0.2503 +26223TIP3 OH234060 11.224 11.646 1.951 -0.7028 0.1653 -0.5388 +26223TIP3 H134061 11.202 11.561 1.988 -0.5691 -0.6924 -2.3197 +26223TIP3 H234062 11.141 11.682 1.921 -0.9138 1.1705 1.1076 +26224TIP3 OH234063 6.088 5.089 20.218 -0.0824 -0.1228 -0.3183 +26224TIP3 H134064 6.124 5.029 20.153 -0.8665 -1.1956 0.2012 +26224TIP3 H234065 6.036 5.152 20.167 -0.2642 -0.6398 -0.7722 +26225TIP3 OH234066 8.237 7.664 19.714 -0.0049 0.0992 0.0340 +26225TIP3 H134067 8.178 7.614 19.658 1.3138 -1.9223 0.2997 +26225TIP3 H234068 8.275 7.730 19.657 0.4778 -1.1978 -1.2170 +26226TIP3 OH234069 10.278 1.332 21.306 -0.6015 -0.3694 -0.0671 +26226TIP3 H134070 10.306 1.396 21.240 0.0124 -0.8989 -0.3276 +26226TIP3 H234071 10.232 1.265 21.256 -3.3765 0.9997 0.4542 +26227TIP3 OH234072 2.012 9.706 22.156 -0.3948 0.3079 0.1946 +26227TIP3 H134073 1.998 9.781 22.098 -1.2827 -0.2678 -0.3666 +26227TIP3 H234074 2.097 9.671 22.130 -1.4612 -0.9017 -1.9209 +26228TIP3 OH234075 3.402 0.862 20.765 0.3555 -0.0157 -0.7090 +26228TIP3 H134076 3.496 0.876 20.761 0.1488 1.5221 -0.5721 +26228TIP3 H234077 3.370 0.928 20.826 -0.7686 -0.8073 -0.3999 +26229TIP3 OH234078 8.264 10.402 21.460 0.2884 0.2854 0.3533 +26229TIP3 H134079 8.245 10.403 21.366 -0.9548 2.1100 0.5852 +26229TIP3 H234080 8.342 10.457 21.469 0.2209 0.3694 0.4240 +26230TIP3 OH234081 2.056 11.296 21.793 -0.0147 0.1049 -0.5982 +26230TIP3 H134082 2.017 11.259 21.872 1.4433 -1.5856 -0.6062 +26230TIP3 H234083 2.117 11.362 21.826 1.0882 -1.0661 -0.2326 +26231TIP3 OH234084 6.927 2.690 20.785 0.5013 -0.1429 0.5887 +26231TIP3 H134085 6.932 2.773 20.738 2.2940 -0.6604 -0.2414 +26231TIP3 H234086 7.018 2.661 20.793 -0.0347 -1.7999 1.2742 +26232TIP3 OH234087 5.445 5.457 20.756 0.6091 -0.6228 0.5917 +26232TIP3 H134088 5.513 5.409 20.803 0.7340 -1.7033 -0.6224 +26232TIP3 H234089 5.469 5.449 20.663 -1.4023 -1.4602 0.0830 +26233TIP3 OH234090 4.105 4.248 3.208 -0.2984 -0.2393 0.4856 +26233TIP3 H134091 4.019 4.286 3.223 -0.8824 -1.3954 0.1173 +26233TIP3 H234092 4.155 4.268 3.288 -1.4655 -1.1247 1.4633 +26234TIP3 OH234093 2.325 1.719 2.356 -0.4973 -0.1967 -0.4924 +26234TIP3 H134094 2.306 1.674 2.438 -0.1163 -0.3544 -0.4844 +26234TIP3 H234095 2.368 1.800 2.382 -2.2071 0.7302 -0.4627 +26235TIP3 OH234096 3.659 5.036 21.786 0.6263 -0.0586 -0.3943 +26235TIP3 H134097 3.694 5.123 21.768 -0.2978 0.2623 -0.6736 +26235TIP3 H234098 3.608 5.014 21.709 -1.7488 0.4964 0.9392 +26236TIP3 OH234099 2.085 6.778 21.125 -0.3838 -0.4072 0.1478 +26236TIP3 H134100 2.132 6.795 21.207 -1.6801 -1.5043 1.1751 +26236TIP3 H234101 2.115 6.691 21.097 -0.4769 -0.3467 -0.1458 +26237TIP3 OH234102 6.073 9.052 3.946 -0.0396 -0.0058 -0.0731 +26237TIP3 H134103 6.025 9.129 3.975 1.7109 0.5708 1.5085 +26237TIP3 H234104 6.015 8.978 3.965 -0.6632 0.7220 0.9188 +26238TIP3 OH234105 2.792 3.050 3.233 0.0834 0.1171 0.1062 +26238TIP3 H134106 2.810 2.956 3.230 -1.0658 -0.2447 2.4001 +26238TIP3 H234107 2.873 3.089 3.267 1.1470 0.2477 -2.3273 +26239TIP3 OH234108 3.061 0.506 0.945 -0.2345 0.3040 0.0422 +26239TIP3 H134109 3.145 0.541 0.914 0.5917 -0.8885 0.8333 +26239TIP3 H234110 3.062 0.414 0.917 -0.0142 -0.4819 2.3720 +26240TIP3 OH234111 10.489 6.122 20.933 -0.1435 0.2068 -0.0349 +26240TIP3 H134112 10.567 6.171 20.960 -1.4116 0.9975 2.5510 +26240TIP3 H234113 10.447 6.177 20.868 -0.1569 1.3238 0.8844 +26241TIP3 OH234114 11.366 0.333 22.999 -0.0145 -0.2856 0.4485 +26241TIP3 H134115 11.324 0.294 23.076 0.7779 -0.0390 1.0187 +26241TIP3 H234116 11.394 0.420 23.028 2.0817 -0.9259 0.5340 +26242TIP3 OH234117 6.168 6.191 4.238 -0.4387 0.1641 0.6216 +26242TIP3 H134118 6.208 6.243 4.308 1.2322 -0.5293 0.2028 +26242TIP3 H234119 6.131 6.115 4.283 1.6829 -0.8949 0.6565 +26243TIP3 OH234120 9.851 10.977 22.588 -0.3472 -0.0734 -0.1126 +26243TIP3 H134121 9.911 11.051 22.583 -0.9581 0.6333 1.8094 +26243TIP3 H234122 9.775 11.004 22.537 1.0987 -1.2446 -3.1362 +26244TIP3 OH234123 8.631 8.614 1.206 0.5926 0.0793 0.3704 +26244TIP3 H134124 8.688 8.660 1.268 1.5619 -1.1328 0.4123 +26244TIP3 H234125 8.653 8.651 1.121 1.3854 -0.2910 0.4015 +26245TIP3 OH234126 9.023 1.062 21.720 0.4603 -0.3644 -0.6249 +26245TIP3 H134127 9.079 1.140 21.721 -0.5187 0.4191 -2.3349 +26245TIP3 H234128 8.969 1.071 21.798 -1.5400 2.2093 -2.1212 +26246TIP3 OH234129 11.069 3.838 2.358 -0.3001 0.1734 -0.2733 +26246TIP3 H134130 11.040 3.761 2.309 2.4275 -1.1333 0.0108 +26246TIP3 H234131 11.000 3.852 2.423 -0.9481 -1.9478 -0.4261 +26247TIP3 OH234132 1.019 9.780 3.716 -0.3337 0.2372 -0.1597 +26247TIP3 H134133 0.923 9.783 3.726 -0.3200 -2.4618 2.2033 +26247TIP3 H234134 1.035 9.695 3.675 1.1063 0.0106 0.8204 +26248TIP3 OH234135 11.204 8.210 23.417 -0.2050 0.2286 0.0983 +26248TIP3 H134136 11.135 8.187 23.354 0.2729 1.5609 -0.9522 +26248TIP3 H234137 11.256 8.277 23.373 1.6737 -0.5977 0.9472 +26249TIP3 OH234138 11.234 2.557 19.945 0.0118 -0.0609 0.2258 +26249TIP3 H134139 11.209 2.612 20.019 -0.4546 -0.3335 0.2767 +26249TIP3 H234140 11.189 2.596 19.870 -1.1395 -0.9591 0.4357 +26250TIP3 OH234141 6.026 3.374 0.022 0.0606 0.5877 -0.1610 +26250TIP3 H134142 6.014 3.323 0.102 0.7227 1.0276 0.2284 +26250TIP3 H234143 6.119 3.395 0.021 -0.2333 1.9523 -0.2104 +26251TIP3 OH234144 7.228 0.881 3.754 -0.4058 0.0265 -0.0789 +26251TIP3 H134145 7.286 0.881 3.677 -0.0586 1.1135 0.1682 +26251TIP3 H234146 7.184 0.966 3.750 2.9457 2.2458 3.3390 +26252TIP3 OH234147 6.018 2.201 0.751 -0.2989 0.0692 0.3311 +26252TIP3 H134148 5.951 2.227 0.688 1.3202 -0.7420 -1.8851 +26252TIP3 H234149 5.990 2.115 0.783 0.5015 -1.1458 -2.0113 +26253TIP3 OH234150 9.000 4.834 1.881 0.2653 -0.1336 0.2220 +26253TIP3 H134151 9.040 4.780 1.948 1.1464 0.0386 -0.1511 +26253TIP3 H234152 9.073 4.882 1.841 -0.4053 0.8083 0.0761 +26254TIP3 OH234153 7.011 4.439 3.219 0.4152 0.1536 -0.1602 +26254TIP3 H134154 7.096 4.424 3.178 -0.2438 -3.1182 -0.6225 +26254TIP3 H234155 6.950 4.445 3.146 0.0040 0.7732 0.2215 +26255TIP3 OH234156 8.224 9.750 1.464 -0.6709 -0.2697 -0.7149 +26255TIP3 H134157 8.243 9.835 1.426 -1.9261 -0.0926 -0.9877 +26255TIP3 H234158 8.309 9.706 1.469 0.0578 1.1426 -0.1813 +26256TIP3 OH234159 1.562 4.937 20.319 -0.4259 -0.1184 0.2106 +26256TIP3 H134160 1.524 4.897 20.241 -0.3660 1.4164 -0.6615 +26256TIP3 H234161 1.598 4.864 20.370 -3.6507 -1.5762 0.6419 +26257TIP3 OH234162 1.885 6.954 1.650 0.1419 0.3157 0.1358 +26257TIP3 H134163 1.834 7.005 1.714 -0.7599 -0.0503 -0.2652 +26257TIP3 H234164 1.973 6.951 1.687 0.1202 1.7709 0.4033 +26258TIP3 OH234165 0.849 7.473 3.656 -0.6276 -0.2214 -0.1607 +26258TIP3 H134166 0.791 7.535 3.699 -0.0717 -0.7847 1.4737 +26258TIP3 H234167 0.914 7.450 3.723 0.5868 -0.7545 -1.4605 +26259TIP3 OH234168 3.799 3.730 22.103 -0.1547 0.4937 0.6187 +26259TIP3 H134169 3.733 3.667 22.073 0.3155 -0.2960 1.2403 +26259TIP3 H234170 3.750 3.812 22.113 -0.7279 0.2888 -0.3812 +26260TIP3 OH234171 4.559 0.019 4.037 -0.1638 0.0931 -0.5403 +26260TIP3 H134172 4.642 0.055 4.065 -0.2988 -0.0644 0.0720 +26260TIP3 H234173 4.518 0.089 3.987 0.1362 0.3308 -0.4547 +26261TIP3 OH234174 9.544 2.595 22.102 -0.1920 0.3703 -0.3718 +26261TIP3 H134175 9.554 2.530 22.171 -1.2333 1.1596 0.5612 +26261TIP3 H234176 9.508 2.672 22.146 0.8111 1.5196 -1.4770 +26262TIP3 OH234177 3.592 10.594 2.724 0.0195 0.1792 -0.2879 +26262TIP3 H134178 3.657 10.557 2.783 1.2964 1.7727 -0.6246 +26262TIP3 H234179 3.514 10.539 2.736 1.2676 -1.5091 0.4426 +26263TIP3 OH234180 1.710 0.405 21.445 0.0326 0.6758 0.5140 +26263TIP3 H134181 1.728 0.446 21.361 -2.6646 2.2190 0.5588 +26263TIP3 H234182 1.789 0.418 21.497 1.1331 1.1515 -1.2142 +26264TIP3 OH234183 0.415 6.965 22.738 -0.1899 -0.5695 -0.2223 +26264TIP3 H134184 0.501 7.008 22.742 -0.7003 0.4152 0.5493 +26264TIP3 H234185 0.397 6.956 22.644 0.2792 0.1966 -0.3956 +26265TIP3 OH234186 10.689 6.951 21.786 -0.5497 0.5992 -0.0510 +26265TIP3 H134187 10.641 6.868 21.786 -0.4484 0.5014 1.4698 +26265TIP3 H234188 10.711 6.967 21.695 -1.5882 -0.4572 -0.5065 +26266TIP3 OH234189 2.400 6.100 23.016 0.2138 0.1061 -0.3679 +26266TIP3 H134190 2.407 6.178 22.961 0.7246 0.2593 -0.0924 +26266TIP3 H234191 2.328 6.051 22.978 1.3768 -0.4313 -1.9828 +26267TIP3 OH234192 5.803 9.665 3.082 -0.1212 0.5382 -0.9633 +26267TIP3 H134193 5.831 9.746 3.125 0.1145 0.4704 -0.9859 +26267TIP3 H234194 5.725 9.690 3.033 -0.6951 0.4968 -0.0885 +26268TIP3 OH234195 3.028 9.743 3.404 -0.2543 0.1480 -0.1680 +26268TIP3 H134196 2.997 9.654 3.390 0.5948 -0.1197 -0.4082 +26268TIP3 H234197 2.958 9.786 3.453 -0.8340 -0.5376 -0.3854 +26269TIP3 OH234198 0.577 6.889 2.908 -0.2517 0.2471 0.0072 +26269TIP3 H134199 0.537 6.812 2.868 -0.0819 -0.0633 0.4235 +26269TIP3 H234200 0.534 6.897 2.993 -1.1617 1.3529 -0.5289 +26270TIP3 OH234201 0.582 2.975 19.763 0.3913 -0.3041 0.4709 +26270TIP3 H134202 0.580 2.915 19.688 -0.6664 -1.0858 1.0932 +26270TIP3 H234203 0.668 3.016 19.758 -0.6083 1.8447 -2.8214 +26271TIP3 OH234204 10.528 8.486 2.552 -0.1141 -0.1338 0.2246 +26271TIP3 H134205 10.589 8.491 2.626 1.0663 -1.3758 -0.6190 +26271TIP3 H234206 10.497 8.395 2.553 0.0869 -0.2277 -0.9157 +26272TIP3 OH234207 0.885 8.984 0.559 0.1253 0.5274 0.4691 +26272TIP3 H134208 0.895 9.070 0.600 0.1552 0.1604 1.2510 +26272TIP3 H234209 0.827 9.000 0.485 -0.4933 1.0933 1.0506 +26273TIP3 OH234210 3.261 2.783 19.556 0.1202 -0.2629 0.5102 +26273TIP3 H134211 3.313 2.832 19.620 1.2718 -0.6492 -0.1048 +26273TIP3 H234212 3.325 2.750 19.493 -0.7383 -1.8084 0.4109 +26274TIP3 OH234213 4.037 0.447 3.367 -0.3193 0.5325 -0.3923 +26274TIP3 H134214 3.988 0.461 3.285 -2.0494 1.6479 0.7652 +26274TIP3 H234215 4.002 0.514 3.426 2.0381 0.7939 0.7825 +26275TIP3 OH234216 2.243 3.587 23.294 -0.4448 -0.5867 -0.0313 +26275TIP3 H134217 2.308 3.570 23.227 -1.7214 -1.6104 -1.0548 +26275TIP3 H234218 2.257 3.519 23.360 -1.2352 -1.5875 -0.8587 +26276TIP3 OH234219 7.377 0.110 1.030 -0.1812 -0.1892 -0.2958 +26276TIP3 H134220 7.294 0.088 1.071 0.1665 -0.7304 0.1369 +26276TIP3 H234221 7.425 0.027 1.026 -0.3334 -0.2205 -2.1140 +26277TIP3 OH234222 1.401 1.718 22.251 -0.0388 0.5622 -0.0515 +26277TIP3 H134223 1.316 1.738 22.291 0.1584 -0.0123 0.6723 +26277TIP3 H234224 1.428 1.636 22.292 0.3536 0.1585 -1.0937 +26278TIP3 OH234225 1.677 6.959 21.209 -0.1937 -0.5687 0.2161 +26278TIP3 H134226 1.620 6.977 21.134 1.6492 1.5029 -0.8225 +26278TIP3 H234227 1.679 6.864 21.215 -0.5296 -0.8083 -2.2949 +26279TIP3 OH234228 9.172 3.028 3.652 -0.4200 0.4052 -0.5472 +26279TIP3 H134229 9.177 2.977 3.572 0.4406 -0.0655 -0.2037 +26279TIP3 H234230 9.078 3.043 3.665 -0.5913 0.1244 -1.4026 +26280TIP3 OH234231 11.099 1.781 21.003 0.6997 -0.1986 -0.0831 +26280TIP3 H134232 11.049 1.839 21.061 1.4770 1.3543 -0.9220 +26280TIP3 H234233 11.034 1.749 20.940 0.1518 -0.7511 0.7315 +26281TIP3 OH234234 9.528 1.161 22.481 -0.2755 0.0789 -0.1585 +26281TIP3 H134235 9.432 1.162 22.486 -0.3039 -0.4276 -0.6074 +26281TIP3 H234236 9.553 1.254 22.480 -0.7194 0.2166 0.6983 +26282TIP3 OH234237 4.196 5.176 2.714 0.0356 0.6066 -0.2362 +26282TIP3 H134238 4.109 5.138 2.701 1.0083 -2.6146 1.4887 +26282TIP3 H234239 4.256 5.104 2.697 2.2284 1.9865 1.2147 +26283TIP3 OH234240 1.942 4.728 19.234 -0.9755 -0.8518 0.0572 +26283TIP3 H134241 1.936 4.650 19.180 2.8683 -1.0046 -0.4783 +26283TIP3 H234242 1.932 4.801 19.172 -1.1353 -0.9615 -0.0456 +26284TIP3 OH234243 4.904 3.496 20.899 -0.1657 -0.5718 -0.1270 +26284TIP3 H134244 4.900 3.535 20.987 -1.5617 -0.0681 -0.3867 +26284TIP3 H234245 4.847 3.419 20.904 -3.5288 1.5980 -1.5504 +26285TIP3 OH234246 0.957 9.077 0.934 -0.3890 -0.2396 -0.1870 +26285TIP3 H134247 0.937 9.078 1.028 1.6601 0.3112 0.3080 +26285TIP3 H234248 0.872 9.080 0.891 -1.3538 0.5533 1.6505 +26286TIP3 OH234249 4.280 2.311 23.132 0.2326 -0.3699 0.0631 +26286TIP3 H134250 4.243 2.244 23.189 -1.2279 -0.3990 -0.8831 +26286TIP3 H234251 4.321 2.262 23.061 1.5703 -0.3096 0.7385 +26287TIP3 OH234252 11.219 6.881 20.952 0.3142 -0.3367 -0.0997 +26287TIP3 H134253 11.312 6.903 20.943 0.1659 1.2988 1.6120 +26287TIP3 H234254 11.214 6.828 21.031 -0.4209 1.5909 1.2166 +26288TIP3 OH234255 6.121 10.337 2.321 -0.5727 -0.4144 0.4996 +26288TIP3 H134256 6.192 10.279 2.348 -0.4048 0.5727 2.4237 +26288TIP3 H234257 6.163 10.401 2.263 -0.5513 -1.5614 -0.7898 +26289TIP3 OH234258 9.852 10.357 2.445 0.2973 -0.0790 0.4421 +26289TIP3 H134259 9.894 10.425 2.392 0.8290 -0.7612 -0.0246 +26289TIP3 H234260 9.896 10.362 2.530 0.4825 0.0206 0.3416 +26290TIP3 OH234261 5.208 3.162 1.385 0.0455 -0.4393 -0.5663 +26290TIP3 H134262 5.256 3.245 1.392 0.0718 -0.5328 0.4088 +26290TIP3 H234263 5.276 3.095 1.392 0.0321 -0.5562 -1.4100 +26291TIP3 OH234264 0.196 8.166 20.573 0.0382 -0.4619 0.7351 +26291TIP3 H134265 0.167 8.075 20.571 1.0042 -0.7841 0.0731 +26291TIP3 H234266 0.266 8.167 20.638 -0.0900 -0.1491 0.8667 +26292TIP3 OH234267 1.738 3.935 0.729 -0.0229 0.1631 0.0624 +26292TIP3 H134268 1.728 3.844 0.702 -1.9245 -0.1549 1.6656 +26292TIP3 H234269 1.764 3.981 0.649 1.2351 -1.7860 -0.7267 +26293TIP3 OH234270 2.794 8.109 0.944 -0.0611 -0.5067 -0.3345 +26293TIP3 H134271 2.730 8.051 0.902 0.2300 -0.6165 -0.6380 +26293TIP3 H234272 2.819 8.064 1.024 0.5074 -1.0306 -0.7955 +26294TIP3 OH234273 3.537 8.827 2.364 -0.2189 0.5131 -0.1127 +26294TIP3 H134274 3.570 8.855 2.279 -1.2781 -0.0894 -0.7285 +26294TIP3 H234275 3.498 8.907 2.402 2.7484 1.5293 1.0946 +26295TIP3 OH234276 10.302 1.633 2.063 -0.3831 -0.0117 -0.5909 +26295TIP3 H134277 10.365 1.573 2.023 0.2892 -2.5814 3.6571 +26295TIP3 H234278 10.357 1.704 2.099 -0.4341 -0.0122 -0.5118 +26296TIP3 OH234279 3.425 2.890 22.634 0.1087 0.8426 -0.3695 +26296TIP3 H134280 3.393 2.813 22.587 0.1689 -0.1541 1.1514 +26296TIP3 H234281 3.373 2.893 22.714 1.2862 1.3443 0.4173 +26297TIP3 OH234282 4.037 5.464 23.069 -0.1001 0.5391 0.5843 +26297TIP3 H134283 4.057 5.542 23.017 -1.5216 0.8749 0.4986 +26297TIP3 H234284 4.060 5.489 23.158 -2.6403 1.9508 0.9431 +26298TIP3 OH234285 11.557 0.654 3.177 0.4273 -0.1650 -0.0618 +26298TIP3 H134286 11.576 0.747 3.163 2.2895 -0.6561 -1.0038 +26298TIP3 H234287 11.612 0.629 3.251 -0.4444 -0.4278 0.5136 +26299TIP3 OH234288 6.189 5.408 23.197 0.7536 0.8999 0.2837 +26299TIP3 H134289 6.163 5.499 23.181 -0.5685 0.7164 1.2656 +26299TIP3 H234290 6.196 5.401 23.292 -0.6512 -0.3873 0.3326 +26300TIP3 OH234291 4.742 1.170 0.932 -0.5738 -0.2645 -0.5145 +26300TIP3 H134292 4.694 1.132 1.006 0.3850 -1.3462 -0.4270 +26300TIP3 H234293 4.674 1.193 0.869 -1.3290 -0.2761 0.2736 +26301TIP3 OH234294 5.074 10.728 3.245 -0.4568 0.0591 0.5337 +26301TIP3 H134295 5.013 10.656 3.234 -0.5148 0.0785 0.7185 +26301TIP3 H234296 5.161 10.687 3.240 -0.3915 0.3377 -2.0627 +26302TIP3 OH234297 2.806 3.932 19.922 -0.0352 -0.8058 -0.5460 +26302TIP3 H134298 2.762 3.857 19.883 -0.5559 -0.5269 -0.5160 +26302TIP3 H234299 2.894 3.932 19.885 -0.2140 -1.1083 -0.9682 +26303TIP3 OH234300 4.388 8.152 4.257 -0.4963 0.1789 0.0222 +26303TIP3 H134301 4.376 8.102 4.338 -1.1149 0.1814 -0.0588 +26303TIP3 H234302 4.444 8.225 4.282 -1.0052 0.4017 0.5474 +26304TIP3 OH234303 9.480 3.378 2.239 -0.6696 0.1472 -0.0687 +26304TIP3 H134304 9.551 3.411 2.184 -0.5963 3.6235 1.8404 +26304TIP3 H234305 9.524 3.343 2.316 -0.9357 0.6913 0.3370 +26305TIP3 OH234306 3.654 7.246 4.614 -0.3251 0.3509 -0.1235 +26305TIP3 H134307 3.716 7.185 4.573 -0.9223 -0.1084 -0.3528 +26305TIP3 H234308 3.663 7.229 4.708 1.1749 1.5277 -0.0184 +26306TIP3 OH234309 0.846 0.102 0.458 0.5955 -0.9202 0.0762 +26306TIP3 H134310 0.805 0.150 0.385 -0.5430 -2.7538 -0.5505 +26306TIP3 H234311 0.777 0.096 0.524 1.7262 1.0627 1.5821 +26307TIP3 OH234312 3.687 2.608 2.196 0.0858 0.3476 -0.5042 +26307TIP3 H134313 3.759 2.551 2.170 0.2291 -0.3355 1.2458 +26307TIP3 H234314 3.721 2.658 2.270 -0.6363 1.4020 -0.8604 +26308TIP3 OH234315 1.731 2.103 1.538 0.0132 -0.2466 -0.0007 +26308TIP3 H134316 1.701 2.192 1.520 -2.2165 -0.9149 0.1237 +26308TIP3 H234317 1.825 2.112 1.552 -0.2926 2.2557 1.0314 +26309TIP3 OH234318 10.489 6.769 4.399 0.0571 0.7068 -0.2102 +26309TIP3 H134319 10.432 6.703 4.357 -0.6205 1.6337 -0.7926 +26309TIP3 H234320 10.577 6.732 4.393 -0.4804 -0.8414 0.8626 +26310TIP3 OH234321 11.654 8.814 21.344 -0.2673 0.5358 -0.5121 +26310TIP3 H134322 11.605 8.892 21.317 -1.6026 0.4728 1.5210 +26310TIP3 H234323 11.589 8.744 21.348 0.2418 0.1042 0.8157 +26311TIP3 OH234324 5.297 10.193 22.015 0.0921 -0.5997 -0.3152 +26311TIP3 H134325 5.276 10.248 21.940 -1.6140 0.9976 1.2284 +26311TIP3 H234326 5.259 10.108 21.994 -1.9230 0.3052 -0.5947 +26312TIP3 OH234327 8.291 0.954 21.901 -0.0209 0.2428 0.2186 +26312TIP3 H134328 8.364 1.003 21.939 -0.7611 -0.5587 2.9470 +26312TIP3 H234329 8.215 0.980 21.954 -1.4063 -0.2222 -1.4302 +26313TIP3 OH234330 3.232 9.743 3.588 -0.3899 -0.0580 0.5505 +26313TIP3 H134331 3.293 9.676 3.558 -1.6875 -0.7892 -0.5431 +26313TIP3 H234332 3.158 9.738 3.528 -1.0035 1.6373 1.0979 +26314TIP3 OH234333 10.480 2.627 22.536 0.3126 -0.1705 0.3950 +26314TIP3 H134334 10.488 2.534 22.515 2.7386 0.1066 -0.2162 +26314TIP3 H234335 10.394 2.635 22.577 -0.5923 -2.4043 -0.8873 +26315TIP3 OH234336 9.052 9.162 22.932 -0.1721 0.8267 0.6203 +26315TIP3 H134337 8.984 9.228 22.919 -0.0924 0.7794 -0.0642 +26315TIP3 H234338 9.134 9.209 22.918 -0.0962 0.6831 0.5858 +26316TIP3 OH234339 5.430 1.137 1.315 -0.2917 0.0750 -0.1327 +26316TIP3 H134340 5.381 1.174 1.389 -0.4588 0.8634 -0.6276 +26316TIP3 H234341 5.373 1.069 1.280 -0.3451 -0.0933 0.2659 +26317TIP3 OH234342 4.627 11.452 21.369 0.3712 -0.5946 0.3180 +26317TIP3 H134343 4.649 11.445 21.276 -0.4284 -0.7094 0.1299 +26317TIP3 H234344 4.667 11.374 21.409 -0.8986 -1.5649 -0.2577 +26318TIP3 OH234345 5.047 6.502 22.531 0.1063 -0.5523 -0.3345 +26318TIP3 H134346 4.973 6.526 22.587 0.4099 -0.0993 -0.1228 +26318TIP3 H234347 5.020 6.529 22.443 -0.8820 -2.3742 -0.6381 +26319TIP3 OH234348 8.438 4.723 20.077 -0.1612 -0.2885 0.1936 +26319TIP3 H134349 8.522 4.745 20.036 0.3755 1.4064 2.0138 +26319TIP3 H234350 8.404 4.807 20.108 -2.7217 -0.9003 -0.7582 +26320TIP3 OH234351 0.608 11.406 1.684 -0.2083 0.1938 0.0968 +26320TIP3 H134352 0.547 11.477 1.699 -1.0421 -0.2041 -1.2122 +26320TIP3 H234353 0.678 11.445 1.632 0.3574 0.5010 1.0626 +26321TIP3 OH234354 3.552 2.152 22.301 -0.1735 -0.1538 -0.1716 +26321TIP3 H134355 3.558 2.243 22.272 0.8986 0.3422 1.4861 +26321TIP3 H234356 3.474 2.118 22.256 0.5972 0.9126 -2.4889 +26322TIP3 OH234357 3.660 8.137 2.441 -0.1125 0.1238 0.2480 +26322TIP3 H134358 3.642 8.115 2.350 1.0283 0.9565 -0.1998 +26322TIP3 H234359 3.588 8.098 2.490 -0.8974 -0.0870 -1.0395 +26323TIP3 OH234360 6.281 9.657 23.524 0.9913 0.0717 0.2923 +26323TIP3 H134361 6.198 9.704 23.534 -0.1498 -1.5618 -0.8763 +26323TIP3 H234362 6.266 9.573 23.566 1.6780 -0.6525 -0.8582 +26324TIP3 OH234363 9.528 8.149 2.616 0.5931 -0.3285 -0.2249 +26324TIP3 H134364 9.481 8.169 2.697 1.5050 0.7200 0.0587 +26324TIP3 H234365 9.485 8.202 2.549 -0.0508 -1.0671 -0.4193 +26325TIP3 OH234366 7.517 10.399 2.385 1.0255 0.2325 0.4504 +26325TIP3 H134367 7.590 10.350 2.347 -0.3144 -0.7832 -0.9340 +26325TIP3 H234368 7.451 10.402 2.315 -0.1972 1.2459 1.5978 +26326TIP3 OH234369 9.830 5.682 3.088 -0.6325 -0.1173 -0.0807 +26326TIP3 H134370 9.895 5.618 3.116 -1.3546 -0.4658 0.8680 +26326TIP3 H234371 9.839 5.685 2.993 0.1764 -0.8025 -0.0390 +26327TIP3 OH234372 3.029 4.878 0.138 0.5596 -0.2073 -0.1079 +26327TIP3 H134373 3.013 4.969 0.163 -0.6500 -1.2113 3.3194 +26327TIP3 H234374 3.111 4.855 0.181 1.0036 -0.6990 -1.1834 +26328TIP3 OH234375 2.808 7.154 2.200 -0.1698 -0.2291 -0.6532 +26328TIP3 H134376 2.821 7.232 2.253 -0.9786 -1.1156 0.9064 +26328TIP3 H234377 2.717 7.160 2.170 -0.1688 -0.4720 -0.7065 +26329TIP3 OH234378 9.673 2.219 22.161 -0.4584 -0.0381 0.0627 +26329TIP3 H134379 9.613 2.273 22.214 -1.2658 -0.9064 0.0591 +26329TIP3 H234380 9.628 2.209 22.078 -0.0607 -0.2639 -0.1259 +26330TIP3 OH234381 11.149 9.504 1.150 -1.0219 -0.4723 0.0444 +26330TIP3 H134382 11.244 9.494 1.156 -1.2136 -3.0207 -0.0332 +26330TIP3 H234383 11.127 9.469 1.063 -1.7999 2.7764 -1.1841 +26331TIP3 OH234384 4.545 8.354 21.083 0.2281 -0.4918 -0.4571 +26331TIP3 H134385 4.528 8.389 20.996 1.0954 0.8768 -0.1139 +26331TIP3 H234386 4.463 8.313 21.109 -0.0257 -0.9920 -1.9344 +26332TIP3 OH234387 1.693 0.425 19.938 0.0581 -0.0520 0.8668 +26332TIP3 H134388 1.611 0.462 19.903 -0.1398 -1.4196 -0.2104 +26332TIP3 H234389 1.701 0.463 20.025 -1.2397 0.8374 0.6290 +26333TIP3 OH234390 8.289 4.763 0.432 0.2401 0.5407 0.2342 +26333TIP3 H134391 8.344 4.801 0.501 -1.0147 -0.3183 1.7612 +26333TIP3 H234392 8.202 4.756 0.471 -0.4197 -0.3992 -1.2982 +26334TIP3 OH234393 1.581 3.217 22.194 0.2164 0.4982 0.2793 +26334TIP3 H134394 1.592 3.132 22.152 1.8322 0.8747 -0.1151 +26334TIP3 H234395 1.507 3.205 22.254 0.2604 -1.1016 0.0481 +26335TIP3 OH234396 1.591 3.614 2.216 -0.5822 -0.1851 0.1919 +26335TIP3 H134397 1.557 3.665 2.143 0.7653 -0.5191 -0.6924 +26335TIP3 H234398 1.513 3.586 2.264 -1.5750 -0.8375 -1.7067 +26336TIP3 OH234399 7.047 2.609 4.195 0.2865 -0.1437 -0.0291 +26336TIP3 H134400 6.975 2.588 4.136 -0.3644 0.1976 0.6270 +26336TIP3 H234401 7.118 2.552 4.167 0.4547 0.9530 -1.9937 +26337TIP3 OH234402 7.314 0.518 21.299 0.1539 0.0987 -0.0493 +26337TIP3 H134403 7.261 0.491 21.374 0.9740 -0.8407 0.2094 +26337TIP3 H234404 7.404 0.521 21.333 0.6288 -0.9614 -1.1368 +26338TIP3 OH234405 11.171 5.880 20.000 0.2595 0.3041 0.3486 +26338TIP3 H134406 11.150 5.856 19.910 -2.5287 -1.3554 1.2947 +26338TIP3 H234407 11.135 5.968 20.010 -0.3500 0.0979 0.0795 +26339TIP3 OH234408 7.013 0.223 3.727 0.0335 0.0695 -0.2950 +26339TIP3 H134409 7.063 0.169 3.666 -0.1727 0.1847 -0.5690 +26339TIP3 H234410 7.079 0.268 3.779 0.2109 -0.0825 -0.3873 +26340TIP3 OH234411 3.949 5.166 2.348 0.6819 0.6521 -1.1356 +26340TIP3 H134412 3.917 5.152 2.259 -0.0813 1.4402 -1.0012 +26340TIP3 H234413 4.037 5.200 2.337 1.5144 -1.4953 -1.5159 +26341TIP3 OH234414 4.216 4.572 2.747 0.0024 -0.5916 0.0498 +26341TIP3 H134415 4.141 4.628 2.725 -0.2395 -1.6726 -2.1647 +26341TIP3 H234416 4.275 4.580 2.672 0.7560 -1.9763 0.4595 +26342TIP3 OH234417 4.263 0.203 21.316 0.2080 0.6537 0.0384 +26342TIP3 H134418 4.270 0.202 21.411 0.3518 -1.5529 0.0447 +26342TIP3 H234419 4.347 0.170 21.285 -0.9152 -1.6905 -0.7050 +26343TIP3 OH234420 0.344 7.835 1.721 0.0323 -0.1106 -0.2477 +26343TIP3 H134421 0.302 7.799 1.643 -0.7596 -3.6440 1.6105 +26343TIP3 H234422 0.272 7.873 1.772 0.3331 0.9091 -0.5677 +26344TIP3 OH234423 1.961 6.205 21.382 0.1477 0.0960 0.4201 +26344TIP3 H134424 1.869 6.221 21.405 0.1581 1.3506 -0.3095 +26344TIP3 H234425 1.959 6.188 21.288 0.7023 0.6568 0.3012 +26345TIP3 OH234426 8.031 3.217 22.082 -0.3256 -0.1437 -0.1839 +26345TIP3 H134427 8.062 3.298 22.042 0.8770 -0.1689 0.6368 +26345TIP3 H234428 8.099 3.153 22.061 -1.0705 -0.8473 -0.4915 +26346TIP3 OH234429 7.510 2.493 3.632 0.0970 -0.1675 0.4119 +26346TIP3 H134430 7.559 2.528 3.558 -0.9220 0.7762 0.1698 +26346TIP3 H234431 7.429 2.543 3.634 -0.8424 -1.6393 0.8642 +26347TIP3 OH234432 0.522 7.459 1.207 -0.2093 0.6198 0.1756 +26347TIP3 H134433 0.604 7.507 1.216 0.0598 0.7976 -2.4122 +26347TIP3 H234434 0.546 7.368 1.222 -0.0019 0.8912 1.5852 +26348TIP3 OH234435 9.661 7.118 19.236 0.2413 -0.6852 -0.2136 +26348TIP3 H134436 9.687 7.039 19.284 1.6629 0.6341 1.2866 +26348TIP3 H234437 9.590 7.155 19.288 1.3232 0.3789 0.5601 +26349TIP3 OH234438 4.162 8.837 23.393 -0.1613 -0.2171 0.0777 +26349TIP3 H134439 4.116 8.761 23.428 -1.4852 0.1802 -0.7076 +26349TIP3 H234440 4.245 8.839 23.440 0.1595 -2.4490 -0.2827 +26350TIP3 OH234441 1.204 10.225 23.453 0.1250 -0.1649 -0.2201 +26350TIP3 H134442 1.283 10.250 23.405 -0.3995 0.0972 -0.9913 +26350TIP3 H234443 1.235 10.175 23.528 1.0953 0.9485 0.1628 +26351TIP3 OH234444 2.213 8.693 3.829 -0.7152 -0.0014 0.0135 +26351TIP3 H134445 2.153 8.758 3.865 1.0338 1.6261 0.0702 +26351TIP3 H234446 2.240 8.640 3.904 -0.4252 0.6232 0.3503 +26352TIP3 OH234447 11.608 5.664 1.341 -0.3501 0.0127 -0.4154 +26352TIP3 H134448 11.625 5.742 1.393 -0.0135 1.0890 -2.0545 +26352TIP3 H234449 11.523 5.681 1.299 0.1473 -0.0935 -1.4876 +26353TIP3 OH234450 2.544 3.058 2.272 0.2178 0.4788 -0.0625 +26353TIP3 H134451 2.587 3.003 2.337 0.7091 1.1951 0.2331 +26353TIP3 H234452 2.540 3.145 2.313 1.9769 1.3436 -1.5695 +26354TIP3 OH234453 1.805 1.406 23.006 0.3433 -0.0173 -0.5083 +26354TIP3 H134454 1.779 1.327 22.958 -0.5306 0.2196 -0.4463 +26354TIP3 H234455 1.859 1.374 23.078 1.6204 -0.3846 -1.5957 +26355TIP3 OH234456 3.931 5.608 1.263 -0.0241 0.3364 -0.7135 +26355TIP3 H134457 3.950 5.700 1.246 -1.4781 0.7234 -0.4008 +26355TIP3 H234458 3.865 5.585 1.197 0.4163 -0.5174 -0.8630 +26356TIP3 OH234459 4.157 10.085 0.717 -0.0221 -0.1274 0.1799 +26356TIP3 H134460 4.121 10.174 0.717 1.5775 0.5586 0.2429 +26356TIP3 H234461 4.206 10.079 0.635 -0.2521 -1.0231 0.0966 +26357TIP3 OH234462 1.760 5.164 1.460 0.1200 -0.3613 0.3837 +26357TIP3 H134463 1.808 5.214 1.395 0.2213 0.4409 1.0636 +26357TIP3 H234464 1.749 5.077 1.420 0.0822 0.1404 -0.7356 +26358TIP3 OH234465 4.264 6.995 1.333 0.3499 -0.3800 0.1056 +26358TIP3 H134466 4.318 6.916 1.324 0.0441 -0.4802 -1.0211 +26358TIP3 H234467 4.322 7.058 1.375 0.3842 -1.3994 1.6763 +26359TIP3 OH234468 8.435 2.522 21.088 -0.2049 -0.3600 -0.2947 +26359TIP3 H134469 8.352 2.550 21.127 -1.3140 -0.9072 -2.1078 +26359TIP3 H234470 8.469 2.455 21.148 -0.5855 0.5204 0.9426 +26360TIP3 OH234471 0.416 2.402 1.371 -0.1625 -0.1474 -0.2464 +26360TIP3 H134472 0.323 2.421 1.377 -0.1596 -0.1828 -0.0909 +26360TIP3 H234473 0.432 2.387 1.277 -0.1467 0.6918 -0.3815 +26361TIP3 OH234474 11.368 6.579 23.097 -0.2491 -0.0573 -0.1467 +26361TIP3 H134475 11.287 6.560 23.144 -0.7581 0.5374 -0.7649 +26361TIP3 H234476 11.364 6.673 23.077 -0.9483 -0.5817 -2.9786 +26362TIP3 OH234477 11.096 7.487 21.055 -1.1002 0.4004 0.7778 +26362TIP3 H134478 11.068 7.534 20.976 -3.9330 -3.0189 -0.5193 +26362TIP3 H234479 11.178 7.446 21.030 -1.3943 0.2722 -0.0007 +26363TIP3 OH234480 7.525 7.000 19.841 0.7710 -0.0044 -0.1296 +26363TIP3 H134481 7.575 7.017 19.921 0.1642 1.0020 0.0605 +26363TIP3 H234482 7.514 7.086 19.801 1.3704 -0.5371 -1.4977 +26364TIP3 OH234483 10.262 4.208 3.436 0.0436 0.5960 0.2165 +26364TIP3 H134484 10.312 4.197 3.516 1.0787 1.3722 -0.3060 +26364TIP3 H234485 10.236 4.119 3.411 0.2211 0.2961 1.0779 +26365TIP3 OH234486 1.614 10.732 3.754 -0.0422 0.0235 0.3299 +26365TIP3 H134487 1.575 10.818 3.741 -1.3827 -0.6743 -0.4877 +26365TIP3 H234488 1.542 10.677 3.783 0.2936 -1.3112 -1.2051 +26366TIP3 OH234489 10.754 7.188 20.595 0.1217 0.3419 -0.2519 +26366TIP3 H134490 10.810 7.264 20.610 0.2589 -0.0756 1.7571 +26366TIP3 H234491 10.791 7.120 20.652 -0.9791 -0.6979 -0.7360 +26367TIP3 OH234492 5.877 8.315 1.074 0.5150 0.1347 0.3807 +26367TIP3 H134493 5.892 8.222 1.095 2.7089 0.4059 0.2972 +26367TIP3 H234494 5.854 8.314 0.981 2.7236 -0.2452 -0.2382 +26368TIP3 OH234495 8.151 11.416 2.923 0.2687 -0.6113 -0.2452 +26368TIP3 H134496 8.178 11.473 2.852 -0.6091 -1.1224 -1.0079 +26368TIP3 H234497 8.074 11.458 2.960 0.8466 -0.2320 0.5676 +26369TIP3 OH234498 2.368 7.398 2.850 0.2527 -0.0443 0.0273 +26369TIP3 H134499 2.417 7.334 2.901 1.8442 -0.2037 -1.6020 +26369TIP3 H234500 2.293 7.421 2.906 1.4314 -0.8176 2.0304 +26370TIP3 OH234501 2.799 11.477 0.052 -0.4622 -0.1432 0.2775 +26370TIP3 H134502 2.833 11.502 -0.035 -0.1721 -0.9171 0.1649 +26370TIP3 H234503 2.706 11.498 0.048 -0.0314 2.1660 0.6382 +26371TIP3 OH234504 1.800 9.627 0.751 -0.3441 0.3171 0.6752 +26371TIP3 H134505 1.766 9.715 0.770 0.1267 0.7292 -0.3034 +26371TIP3 H234506 1.752 9.600 0.672 1.0456 0.6124 -0.3151 +26372TIP3 OH234507 3.753 4.019 21.897 -0.1321 -0.3488 -0.1002 +26372TIP3 H134508 3.790 4.104 21.920 -1.1228 0.2119 -0.5113 +26372TIP3 H234509 3.826 3.971 21.859 0.9335 -0.4129 1.8880 +26373TIP3 OH234510 5.721 2.304 19.511 -0.0117 -0.1376 -0.8668 +26373TIP3 H134511 5.638 2.263 19.487 -1.1290 0.9830 0.8337 +26373TIP3 H234512 5.760 2.331 19.428 -1.3246 -0.7175 -1.6946 +26374TIP3 OH234513 8.553 6.239 1.469 0.3360 0.6350 -0.4472 +26374TIP3 H134514 8.539 6.150 1.437 0.8155 -0.9695 3.2687 +26374TIP3 H234515 8.466 6.278 1.473 0.1042 0.3237 -1.9791 +26375TIP3 OH234516 2.145 1.133 2.761 0.1617 -0.2352 0.6299 +26375TIP3 H134517 2.183 1.193 2.824 -0.7797 0.1419 0.8546 +26375TIP3 H234518 2.205 1.058 2.759 0.4141 -0.0704 1.6609 +26376TIP3 OH234519 1.688 0.563 23.097 -0.7200 -0.2550 0.2644 +26376TIP3 H134520 1.676 0.571 23.002 1.6248 -1.5228 -0.2234 +26376TIP3 H234521 1.728 0.646 23.123 0.6486 -0.6949 -0.3056 +26377TIP3 OH234522 0.257 2.658 3.381 0.0185 0.1372 -0.0296 +26377TIP3 H134523 0.191 2.614 3.435 1.6024 0.1808 2.0855 +26377TIP3 H234524 0.208 2.724 3.333 -1.8159 -1.3394 -0.3331 +26378TIP3 OH234525 7.863 5.510 1.840 0.1972 -0.4387 -0.2642 +26378TIP3 H134526 7.910 5.590 1.814 -0.2263 0.2534 1.0011 +26378TIP3 H234527 7.887 5.497 1.932 0.0280 -1.6232 -0.3665 +26379TIP3 OH234528 10.453 1.641 0.084 0.3915 -0.5352 -0.3175 +26379TIP3 H134529 10.444 1.686 0.000 -0.2499 -0.1990 -0.0698 +26379TIP3 H234530 10.542 1.661 0.113 0.4235 -0.1931 -0.6546 +26380TIP3 OH234531 10.041 7.827 1.032 -0.2605 -0.0657 0.0841 +26380TIP3 H134532 10.014 7.823 0.940 -0.8124 1.6100 0.1382 +26380TIP3 H234533 10.075 7.739 1.051 -0.6678 -0.6121 -1.5459 +26381TIP3 OH234534 3.343 10.948 22.981 0.7546 -0.1199 0.2066 +26381TIP3 H134535 3.334 10.984 23.069 -0.6166 1.1484 -0.4064 +26381TIP3 H234536 3.273 10.884 22.974 0.5034 0.1910 -0.1423 +26382TIP3 OH234537 5.286 5.828 3.323 0.2845 -0.1842 -0.3661 +26382TIP3 H134538 5.309 5.920 3.313 1.1646 -0.2053 1.1181 +26382TIP3 H234539 5.217 5.813 3.258 0.2906 1.4509 -0.7940 +26383TIP3 OH234540 3.903 9.832 23.426 -0.8783 0.2340 -0.0525 +26383TIP3 H134541 3.850 9.912 23.423 -2.1957 -0.6430 -2.1988 +26383TIP3 H234542 3.870 9.784 23.502 -0.8385 1.2046 0.5988 +26384TIP3 OH234543 3.814 10.759 2.700 0.2284 -0.7366 -0.2582 +26384TIP3 H134544 3.731 10.713 2.693 0.8904 -1.9702 -0.2333 +26384TIP3 H234545 3.818 10.813 2.622 0.0120 -1.7116 -0.9608 +26385TIP3 OH234546 6.337 0.172 1.290 -0.0455 -0.2280 -0.3997 +26385TIP3 H134547 6.348 0.255 1.337 -2.1542 0.2932 -0.7586 +26385TIP3 H234548 6.297 0.197 1.206 -0.7660 -1.5993 -0.4853 +26386TIP3 OH234549 4.934 9.475 1.715 0.2500 0.2834 0.0614 +26386TIP3 H134550 4.938 9.472 1.620 1.0365 -0.5674 0.1034 +26386TIP3 H234551 4.907 9.565 1.736 1.1439 0.7956 -0.9292 +26387TIP3 OH234552 6.076 7.862 22.948 0.0190 -0.6586 0.3170 +26387TIP3 H134553 6.116 7.935 22.995 0.3866 -0.8254 0.2622 +26387TIP3 H234554 5.987 7.857 22.983 -0.5669 0.8675 -0.8347 +26388TIP3 OH234555 3.415 5.340 1.364 0.3351 0.1193 -0.6307 +26388TIP3 H134556 3.409 5.271 1.298 0.8105 0.8562 -1.4607 +26388TIP3 H234557 3.497 5.384 1.345 0.5846 0.2103 0.6050 +26389TIP3 OH234558 5.097 5.754 3.134 0.0647 -0.2656 -0.0021 +26389TIP3 H134559 5.099 5.679 3.194 -0.9534 0.7179 1.3122 +26389TIP3 H234560 5.005 5.764 3.110 0.4467 -0.5837 -1.6967 +26390TIP3 OH234561 5.465 0.462 2.804 0.2237 -0.3148 0.1710 +26390TIP3 H134562 5.443 0.529 2.739 -0.2731 -1.4890 -0.9185 +26390TIP3 H234563 5.560 0.470 2.815 0.3003 -0.0034 -0.6194 +26391TIP3 OH234564 2.336 4.382 20.572 0.6747 0.1510 1.3452 +26391TIP3 H134565 2.423 4.405 20.539 1.0381 -2.6233 0.1092 +26391TIP3 H234566 2.292 4.466 20.582 2.3304 1.4939 -1.3356 +26392TIP3 OH234567 11.091 11.557 21.655 -0.1204 0.5475 -1.0264 +26392TIP3 H134568 11.129 11.472 21.634 0.1987 0.6810 -1.0067 +26392TIP3 H234569 11.040 11.543 21.734 1.0281 0.6523 -0.2429 +26393TIP3 OH234570 1.332 7.512 19.869 0.1172 0.1045 -0.2114 +26393TIP3 H134571 1.390 7.460 19.925 -1.1400 1.6114 2.7055 +26393TIP3 H234572 1.319 7.594 19.918 -1.9108 1.1024 -2.2658 +26394TIP3 OH234573 9.542 8.044 19.989 -0.8007 0.4441 0.2920 +26394TIP3 H134574 9.539 8.123 20.043 0.4443 0.6182 0.1460 +26394TIP3 H234575 9.625 8.002 20.013 -1.4755 -0.8697 0.4286 +26395TIP3 OH234576 1.984 10.372 19.528 0.1156 0.1749 -0.3451 +26395TIP3 H134577 1.927 10.334 19.594 1.2251 0.6727 0.9267 +26395TIP3 H234578 2.051 10.306 19.511 -1.6902 -1.1276 -3.1028 +26396TIP3 OH234579 5.906 3.077 1.363 -0.3518 0.2648 0.7924 +26396TIP3 H134580 5.815 3.051 1.359 -0.1655 -0.4633 1.2047 +26396TIP3 H234581 5.935 3.078 1.272 -0.7039 0.2729 0.6807 +26397TIP3 OH234582 3.959 4.081 21.198 0.3492 -0.0084 -0.7168 +26397TIP3 H134583 4.031 4.018 21.200 -0.3685 -0.8480 -0.3223 +26397TIP3 H234584 3.904 4.051 21.125 0.3771 0.6039 -0.9933 +26398TIP3 OH234585 6.469 9.743 3.269 0.2276 -0.1036 0.1970 +26398TIP3 H134586 6.475 9.676 3.200 -0.2773 -1.2744 1.2540 +26398TIP3 H234587 6.536 9.719 3.332 1.8804 1.9698 -0.6487 +26399TIP3 OH234588 5.385 4.014 20.093 0.2291 0.2779 -0.5153 +26399TIP3 H134589 5.424 3.927 20.082 -0.5300 0.0299 -1.3502 +26399TIP3 H234590 5.456 4.067 20.128 0.9236 -0.4982 -0.7009 +26400TIP3 OH234591 8.156 0.129 2.832 0.2556 0.2067 -0.5120 +26400TIP3 H134592 8.235 0.076 2.829 0.9031 1.1397 -0.3603 +26400TIP3 H234593 8.176 0.199 2.894 -1.6233 -0.9984 1.5919 +26401TIP3 OH234594 11.335 1.973 1.850 -0.7836 -0.1536 0.3061 +26401TIP3 H134595 11.349 1.910 1.920 1.5736 0.7176 0.7097 +26401TIP3 H234596 11.387 1.940 1.777 -1.8031 -0.1137 -0.4757 +26402TIP3 OH234597 9.971 3.421 2.868 0.2731 -0.8064 -0.1825 +26402TIP3 H134598 9.927 3.475 2.933 1.3852 0.7017 -0.6142 +26402TIP3 H234599 9.969 3.332 2.904 0.7767 -0.0366 1.8626 +26403TIP3 OH234600 1.417 0.230 21.862 0.3832 0.0721 0.0982 +26403TIP3 H134601 1.480 0.216 21.792 -0.6699 1.1168 -1.1049 +26403TIP3 H234602 1.422 0.324 21.881 1.3269 -0.3263 2.1301 +26404TIP3 OH234603 9.981 9.545 1.809 0.0461 -1.2509 -0.1481 +26404TIP3 H134604 10.015 9.465 1.849 2.0369 -0.2784 0.2505 +26404TIP3 H234605 10.056 9.605 1.809 -1.6145 0.9276 0.3905 +26405TIP3 OH234606 8.812 2.430 23.477 0.4864 -0.5036 0.7766 +26405TIP3 H134607 8.748 2.367 23.510 1.1198 -1.9513 -0.6340 +26405TIP3 H234608 8.877 2.438 23.547 -1.1379 0.9525 2.2072 +26406TIP3 OH234609 4.246 5.915 3.146 -0.1171 -0.3992 -0.4114 +26406TIP3 H134610 4.305 5.839 3.146 0.5925 0.0963 -2.4666 +26406TIP3 H234611 4.296 5.984 3.190 -0.7155 -1.0218 1.3489 +26407TIP3 OH234612 2.117 11.568 20.274 -0.1015 0.4077 0.1711 +26407TIP3 H134613 2.044 11.609 20.228 0.2718 0.0267 -0.7852 +26407TIP3 H234614 2.168 11.527 20.205 1.2386 1.0053 0.7724 +26408TIP3 OH234615 8.030 9.731 22.723 -0.7933 0.2947 -0.1392 +26408TIP3 H134616 7.939 9.719 22.750 -0.8976 0.4135 -0.4343 +26408TIP3 H234617 8.074 9.762 22.801 -1.1721 1.0117 -0.2027 +26409TIP3 OH234618 6.757 6.756 1.549 0.7638 -0.2041 0.3535 +26409TIP3 H134619 6.665 6.776 1.568 0.0048 -2.3583 -0.7821 +26409TIP3 H234620 6.803 6.774 1.632 -1.1704 -1.9087 1.9071 +26410TIP3 OH234621 4.331 9.348 3.064 -0.0740 0.0422 -0.0553 +26410TIP3 H134622 4.386 9.345 3.142 1.3977 0.3544 -1.0379 +26410TIP3 H234623 4.393 9.354 2.991 -1.4179 0.5509 -1.2057 +26411TIP3 OH234624 2.869 2.894 2.753 0.1905 -0.3578 0.3173 +26411TIP3 H134625 2.866 2.813 2.701 -0.4542 0.8079 -1.5823 +26411TIP3 H234626 2.963 2.912 2.763 0.3725 -0.1028 -1.3929 +26412TIP3 OH234627 1.428 0.128 4.471 -0.4870 0.1483 0.4448 +26412TIP3 H134628 1.411 0.124 4.565 0.0372 -0.9749 0.5014 +26412TIP3 H234629 1.508 0.180 4.463 0.3871 -1.1170 0.7513 +26413TIP3 OH234630 8.303 6.929 3.944 0.2107 0.0038 0.2248 +26413TIP3 H134631 8.249 7.006 3.962 1.8562 1.0378 1.0635 +26413TIP3 H234632 8.392 6.957 3.969 0.8779 -2.1210 0.3777 +26414TIP3 OH234633 11.273 3.915 22.771 0.1613 -0.4858 0.0344 +26414TIP3 H134634 11.264 3.941 22.862 1.4396 -1.5052 0.4834 +26414TIP3 H234635 11.183 3.911 22.738 -0.5126 -2.1169 1.8475 +26415TIP3 OH234636 5.164 4.825 20.737 0.4910 -0.0491 0.4333 +26415TIP3 H134637 5.201 4.807 20.823 0.1330 -1.1371 0.3695 +26415TIP3 H234638 5.130 4.914 20.744 1.4310 0.2828 1.0686 +26416TIP3 OH234639 0.851 11.520 20.405 -0.3602 0.5050 -0.7308 +26416TIP3 H134640 0.847 11.558 20.317 -0.2336 -1.1956 -1.5007 +26416TIP3 H234641 0.770 11.469 20.413 0.1251 -0.2190 -0.2845 +26417TIP3 OH234642 3.068 8.855 22.361 0.4106 0.0062 0.4268 +26417TIP3 H134643 2.989 8.903 22.338 -0.4200 -1.8434 -0.7780 +26417TIP3 H234644 3.051 8.824 22.450 0.1505 0.3136 0.4875 +26418TIP3 OH234645 4.922 6.726 19.919 -0.0793 0.5635 -0.2796 +26418TIP3 H134646 4.914 6.633 19.937 -1.3879 0.6598 -0.2772 +26418TIP3 H234647 4.981 6.731 19.845 0.7093 -0.2036 0.2791 +26419TIP3 OH234648 5.514 5.250 23.060 -0.5096 -0.7449 0.8150 +26419TIP3 H134649 5.514 5.345 23.061 0.5935 -0.6792 -0.9889 +26419TIP3 H234650 5.589 5.225 23.115 -0.0668 -0.5189 0.3233 +26420TIP3 OH234651 8.596 8.033 2.459 -0.4424 0.1620 -0.7489 +26420TIP3 H134652 8.571 8.119 2.494 -1.4137 -0.6323 0.6062 +26420TIP3 H234653 8.517 8.001 2.416 -0.9099 -1.0893 0.9447 +26421TIP3 OH234654 11.575 4.110 20.160 -0.7203 -0.1744 0.1566 +26421TIP3 H134655 11.585 4.198 20.196 -0.8853 -0.0960 0.0190 +26421TIP3 H234656 11.490 4.113 20.115 -0.5180 -0.2636 -0.2419 +26422TIP3 OH234657 2.790 8.588 4.071 -0.3129 0.1829 0.5978 +26422TIP3 H134658 2.748 8.674 4.072 -1.1233 -0.1762 2.2191 +26422TIP3 H234659 2.856 8.593 4.140 -0.5087 -0.5338 0.8544 +26423TIP3 OH234660 9.959 4.272 2.583 -0.3882 -0.2557 0.5000 +26423TIP3 H134661 9.943 4.255 2.490 0.3074 -1.1044 0.5291 +26423TIP3 H234662 9.873 4.263 2.624 -0.3881 -1.7525 0.2065 +26424TIP3 OH234663 5.794 7.125 3.059 0.2885 -0.0683 -0.1507 +26424TIP3 H134664 5.733 7.176 3.113 0.2739 -0.5838 0.3335 +26424TIP3 H234665 5.771 7.033 3.078 -1.0481 -0.3052 -2.5035 +26425TIP3 OH234666 9.678 8.643 22.837 0.2648 0.1051 -0.3357 +26425TIP3 H134667 9.768 8.619 22.815 0.1466 0.2288 -0.9742 +26425TIP3 H234668 9.645 8.687 22.758 -1.0921 -1.9345 -0.9916 +26426TIP3 OH234669 11.240 8.895 0.944 0.1242 -0.2490 -0.2593 +26426TIP3 H134670 11.247 8.976 0.892 0.7138 -1.0814 -1.5166 +26426TIP3 H234671 11.226 8.826 0.879 -0.3207 -1.1757 0.7934 +26427TIP3 OH234672 3.572 1.726 20.636 -0.0311 -0.0933 0.0481 +26427TIP3 H134673 3.513 1.797 20.659 0.6043 0.5306 -0.2103 +26427TIP3 H234674 3.541 1.695 20.551 -0.0555 0.1599 -0.0368 +26428TIP3 OH234675 6.278 2.680 21.313 -0.2715 0.3631 0.1743 +26428TIP3 H134676 6.252 2.665 21.222 -0.6877 0.4105 0.2854 +26428TIP3 H234677 6.367 2.645 21.318 -0.6869 -0.7576 0.0620 +26429TIP3 OH234678 0.552 9.851 22.819 -0.0476 0.2749 -0.2107 +26429TIP3 H134679 0.621 9.916 22.839 -0.5230 1.1949 -1.4408 +26429TIP3 H234680 0.581 9.771 22.863 1.8509 0.6206 -0.7617 +26430TIP3 OH234681 0.714 0.556 1.368 0.1773 -0.0170 0.5108 +26430TIP3 H134682 0.707 0.463 1.348 1.6966 0.1059 -0.7908 +26430TIP3 H234683 0.630 0.593 1.340 -0.3452 -0.9547 0.8105 +26431TIP3 OH234684 2.748 7.149 3.304 0.7022 -0.1926 0.0473 +26431TIP3 H134685 2.736 7.108 3.219 -1.7693 -0.4320 0.4305 +26431TIP3 H234686 2.798 7.086 3.355 0.0186 -1.1774 -0.4704 +26432TIP3 OH234687 6.609 10.187 23.194 -0.2736 -0.2932 -0.1490 +26432TIP3 H134688 6.639 10.229 23.275 1.6144 -2.1525 0.1951 +26432TIP3 H234689 6.664 10.224 23.126 -1.7225 1.1124 -0.6285 +26433TIP3 OH234690 1.186 2.819 19.860 -0.0355 -0.4718 -0.0611 +26433TIP3 H134691 1.168 2.749 19.798 -0.3578 -0.8120 0.4097 +26433TIP3 H234692 1.100 2.854 19.883 0.0609 -0.4889 0.3470 +26434TIP3 OH234693 11.554 5.171 0.312 -0.1405 0.4249 -0.0339 +26434TIP3 H134694 11.567 5.087 0.267 -0.7579 0.6374 -0.6328 +26434TIP3 H234695 11.561 5.236 0.242 0.0921 0.8528 0.3902 +26435TIP3 OH234696 10.710 7.916 2.360 0.2133 -0.3420 0.3220 +26435TIP3 H134697 10.766 7.955 2.293 -0.2065 0.2868 0.3250 +26435TIP3 H234698 10.700 7.825 2.334 -0.2330 -0.0221 -0.6621 +26436TIP3 OH234699 2.138 8.695 1.485 0.4250 -0.1028 0.6338 +26436TIP3 H134700 2.144 8.672 1.578 0.3296 -2.3280 0.1253 +26436TIP3 H234701 2.221 8.738 1.465 0.9249 -0.6606 1.4757 +26437TIP3 OH234702 9.155 0.737 23.050 -0.3198 0.0258 0.3129 +26437TIP3 H134703 9.128 0.655 23.089 -0.8023 -0.3321 -0.7261 +26437TIP3 H234704 9.074 0.785 23.034 -0.0329 0.7781 1.0500 +26438TIP3 OH234705 0.753 6.416 22.725 -0.4215 -0.7016 -0.3908 +26438TIP3 H134706 0.703 6.406 22.644 -1.4603 -0.9695 0.2674 +26438TIP3 H234707 0.838 6.449 22.696 -0.4990 -1.5231 -1.6671 +26439TIP3 OH234708 11.480 7.173 21.817 -0.2314 -0.1030 0.0755 +26439TIP3 H134709 11.408 7.134 21.866 0.5857 -1.1083 0.5174 +26439TIP3 H234710 11.448 7.176 21.727 -0.1876 -2.2225 -0.0565 +26440TIP3 OH234711 6.872 2.448 23.137 -0.3829 -0.2450 -0.1254 +26440TIP3 H134712 6.895 2.510 23.068 -0.8826 0.0192 -0.0614 +26440TIP3 H234713 6.932 2.469 23.209 0.3063 -0.6869 -0.5671 +26441TIP3 OH234714 2.904 5.753 3.093 -0.4435 0.2656 1.1333 +26441TIP3 H134715 2.962 5.677 3.098 -0.9661 -0.3294 -0.8427 +26441TIP3 H234716 2.842 5.741 3.165 -1.2136 -1.8278 0.1870 +26442TIP3 OH234717 3.167 0.185 21.824 0.4113 0.8759 0.0725 +26442TIP3 H134718 3.259 0.185 21.797 0.5458 0.7943 0.5312 +26442TIP3 H234719 3.121 0.146 21.750 0.9501 -0.6420 0.5147 +26443TIP3 OH234720 11.624 6.288 21.650 -0.5742 0.3345 -0.5051 +26443TIP3 H134721 11.646 6.372 21.609 0.6359 0.8224 1.0129 +26443TIP3 H234722 11.700 6.233 21.636 -0.8129 -0.0457 -0.3425 +26444TIP3 OH234723 9.107 0.206 22.081 0.7114 0.8164 0.5983 +26444TIP3 H134724 9.053 0.251 22.016 0.8733 1.0214 0.6066 +26444TIP3 H234725 9.065 0.226 22.165 -1.0296 -1.5219 0.3987 +26445TIP3 OH234726 3.112 11.401 2.703 0.3921 0.0331 -0.4878 +26445TIP3 H134727 3.115 11.308 2.727 1.3436 0.0902 -0.3075 +26445TIP3 H234728 3.112 11.402 2.608 0.0759 -0.1536 -0.4902 +26446TIP3 OH234729 10.612 7.009 23.115 -0.0350 -0.4821 0.3755 +26446TIP3 H134730 10.524 7.039 23.090 0.0537 -1.9220 -1.9751 +26446TIP3 H234731 10.612 6.916 23.093 1.7113 -0.7810 1.5062 +26447TIP3 OH234732 4.732 3.726 0.649 0.5149 -0.1960 -0.0833 +26447TIP3 H134733 4.657 3.757 0.598 -0.3983 -1.1234 0.6607 +26447TIP3 H234734 4.730 3.779 0.729 -1.0325 -2.0210 1.1782 +26448TIP3 OH234735 4.068 9.037 0.752 0.4379 -0.4636 0.3423 +26448TIP3 H134736 4.118 9.100 0.702 2.0431 -1.7812 0.1942 +26448TIP3 H234737 4.095 8.951 0.718 -2.5242 -1.2786 -0.2924 +26449TIP3 OH234738 9.585 0.444 21.580 0.1645 0.1958 -0.1925 +26449TIP3 H134739 9.570 0.525 21.531 -4.7343 -0.4460 -0.2505 +26449TIP3 H234740 9.558 0.375 21.520 -1.7404 -0.9407 1.8515 +26450TIP3 OH234741 9.161 0.945 1.260 0.2138 0.2377 -0.0475 +26450TIP3 H134742 9.188 0.909 1.175 3.5039 -0.3289 1.1294 +26450TIP3 H234743 9.221 1.018 1.276 0.9240 -0.8134 2.5859 +26451TIP3 OH234744 9.263 5.301 21.597 -0.0437 -0.1187 -0.2784 +26451TIP3 H134745 9.239 5.369 21.660 1.2144 0.6861 -0.6210 +26451TIP3 H234746 9.266 5.220 21.648 -0.0827 0.3442 0.4708 +26452TIP3 OH234747 11.335 8.000 2.390 0.2270 -0.3241 0.1966 +26452TIP3 H134748 11.417 8.031 2.352 0.2600 -0.1958 0.3718 +26452TIP3 H234749 11.288 8.080 2.415 0.0739 -0.3980 0.1493 +26453TIP3 OH234750 1.738 0.785 1.982 -0.2797 -0.2466 -0.4752 +26453TIP3 H134751 1.797 0.761 2.053 0.4778 0.1737 -0.9565 +26453TIP3 H234752 1.704 0.701 1.950 -1.1420 -0.4017 0.8003 +26454TIP3 OH234753 8.314 9.604 20.906 -0.0091 0.6975 -0.6167 +26454TIP3 H134754 8.247 9.672 20.899 -0.5010 0.2669 -0.1476 +26454TIP3 H234755 8.288 9.538 20.843 -0.3963 0.2217 0.0324 +26455TIP3 OH234756 1.001 9.723 0.975 0.5263 -0.7121 0.4469 +26455TIP3 H134757 0.946 9.676 1.038 -1.1535 -1.0856 -1.2145 +26455TIP3 H234758 0.941 9.747 0.904 1.5019 3.0347 0.6678 +26456TIP3 OH234759 2.119 0.132 3.734 -0.4557 -0.0473 0.0719 +26456TIP3 H134760 2.208 0.103 3.755 0.4020 2.1562 -0.1860 +26456TIP3 H234761 2.120 0.145 3.639 -1.0351 0.0550 0.0810 +26457TIP3 OH234762 3.899 5.536 0.942 -0.0802 0.5715 -0.0922 +26457TIP3 H134763 3.829 5.475 0.968 0.3280 -0.4786 -1.3991 +26457TIP3 H234764 3.949 5.489 0.876 1.5196 1.5459 0.3691 +26458TIP3 OH234765 6.365 10.061 0.037 -0.8339 -0.2312 -0.1441 +26458TIP3 H134766 6.293 10.064 0.100 0.1766 -0.2907 1.0410 +26458TIP3 H234767 6.390 10.153 0.024 0.8917 -0.3473 1.8690 +26459TIP3 OH234768 9.677 4.774 1.898 -0.2655 0.1315 0.1394 +26459TIP3 H134769 9.722 4.829 1.834 0.2340 1.0507 1.2469 +26459TIP3 H234770 9.631 4.835 1.955 -0.3103 -0.6352 0.9597 +26460TIP3 OH234771 1.471 4.640 0.090 0.2620 0.5321 0.2807 +26460TIP3 H134772 1.480 4.700 0.163 -0.4709 1.3506 -0.2687 +26460TIP3 H234773 1.430 4.562 0.127 -0.0948 0.9381 0.7557 +26461TIP3 OH234774 3.454 7.750 22.767 -0.0522 0.5080 -0.4751 +26461TIP3 H134775 3.492 7.670 22.802 -0.8344 -0.3754 -1.5810 +26461TIP3 H234776 3.374 7.763 22.818 0.0794 0.6013 -0.2902 +26462TIP3 OH234777 1.583 6.285 0.951 -0.0773 -0.1661 0.3556 +26462TIP3 H134778 1.589 6.360 1.011 -1.1073 1.3215 -1.2862 +26462TIP3 H234779 1.503 6.240 0.977 -0.6380 0.5977 -0.0269 +26463TIP3 OH234780 5.303 5.974 20.670 -0.6189 -0.1498 -0.4194 +26463TIP3 H134781 5.393 5.973 20.702 -1.0919 -2.0489 1.0331 +26463TIP3 H234782 5.311 5.960 20.576 0.6106 -0.4497 -0.2901 +26464TIP3 OH234783 1.621 3.718 21.987 0.8000 -0.0428 0.1854 +26464TIP3 H134784 1.530 3.747 21.997 1.1563 0.8971 0.9060 +26464TIP3 H234785 1.670 3.799 21.974 1.4013 -0.6266 -1.4413 +26465TIP3 OH234786 7.670 4.562 21.021 0.6416 0.1137 -0.1655 +26465TIP3 H134787 7.750 4.598 21.059 0.5744 0.7666 -0.6370 +26465TIP3 H234788 7.663 4.474 21.060 2.8456 -0.9170 -1.8410 +26466TIP3 OH234789 8.334 0.929 2.215 0.4519 0.4041 0.2588 +26466TIP3 H134790 8.306 0.844 2.183 -0.7659 1.0353 -0.4243 +26466TIP3 H234791 8.259 0.963 2.263 1.0064 1.0002 0.7312 +26467TIP3 OH234792 2.597 8.714 21.347 0.3092 0.0738 -0.8228 +26467TIP3 H134793 2.554 8.639 21.388 1.0848 0.1782 0.2028 +26467TIP3 H234794 2.608 8.688 21.255 -1.6344 -0.0718 -1.0558 +26468TIP3 OH234795 1.521 8.582 20.625 0.0492 0.4067 0.5190 +26468TIP3 H134796 1.596 8.533 20.592 0.2533 1.1152 -0.1115 +26468TIP3 H234797 1.512 8.655 20.564 0.5562 1.8890 2.1283 +26469TIP3 OH234798 0.628 2.088 1.949 0.1169 0.3409 -0.4713 +26469TIP3 H134799 0.563 2.022 1.974 0.2533 -0.0729 -1.1826 +26469TIP3 H234800 0.712 2.045 1.966 0.2094 0.1929 -1.2702 +26470TIP3 OH234801 6.953 4.239 21.081 0.1864 -0.1236 0.0044 +26470TIP3 H134802 7.013 4.287 21.024 -0.0750 1.1338 0.7602 +26470TIP3 H234803 7.007 4.211 21.155 -0.2452 1.6052 1.0293 +26471TIP3 OH234804 5.550 6.121 21.520 -0.1538 0.1136 0.3903 +26471TIP3 H134805 5.636 6.107 21.558 0.1538 -0.7463 -0.5814 +26471TIP3 H234806 5.555 6.081 21.433 -2.1447 -1.8187 1.0769 +26472TIP3 OH234807 9.718 6.729 20.923 -0.5514 -0.1307 -0.0661 +26472TIP3 H134808 9.652 6.687 20.978 -0.4854 -1.5531 -1.0306 +26472TIP3 H234809 9.800 6.719 20.972 -0.9074 1.1114 0.8526 +26473TIP3 OH234810 11.068 6.378 2.938 0.9256 0.3289 -0.4208 +26473TIP3 H134811 11.106 6.463 2.961 2.3707 -0.4542 0.2006 +26473TIP3 H234812 11.052 6.336 3.023 -1.4797 0.6434 -0.6368 +26474TIP3 OH234813 8.468 2.795 0.199 -0.4855 0.1524 -0.2809 +26474TIP3 H134814 8.427 2.881 0.203 -0.8974 0.0512 -1.8262 +26474TIP3 H234815 8.489 2.782 0.107 1.7982 -0.4024 0.2551 +26475TIP3 OH234816 4.010 4.552 0.071 0.2051 -0.0351 -0.7182 +26475TIP3 H134817 4.005 4.533 0.164 -1.5495 3.1287 0.0085 +26475TIP3 H234818 4.088 4.607 0.062 -1.5475 2.7140 -0.2953 +26476TIP3 OH234819 2.282 0.375 23.470 0.2706 -0.2254 0.0799 +26476TIP3 H134820 2.269 0.452 23.415 1.2730 0.0254 0.1864 +26476TIP3 H234821 2.377 0.367 23.480 0.1355 -0.4314 1.5328 +26477TIP3 OH234822 1.008 1.698 20.804 0.7292 0.4733 -0.0248 +26477TIP3 H134823 0.932 1.671 20.754 0.0221 -0.5178 1.4864 +26477TIP3 H234824 1.076 1.713 20.739 0.0057 -1.2269 -1.2483 +26478TIP3 OH234825 4.112 11.614 22.782 0.2632 -0.0200 0.1246 +26478TIP3 H134826 4.201 11.646 22.795 0.5568 -1.1405 0.9846 +26478TIP3 H234827 4.061 11.692 22.759 0.7678 1.2594 2.9670 +26479TIP3 OH234828 2.391 5.292 18.652 0.1938 -0.2447 0.0778 +26479TIP3 H134829 2.296 5.286 18.666 0.0301 0.5975 -0.6240 +26479TIP3 H234830 2.409 5.229 18.582 -0.2897 1.5037 -1.6938 +26480TIP3 OH234831 2.625 2.611 19.351 -0.0077 -0.0042 0.4330 +26480TIP3 H134832 2.696 2.579 19.407 -0.0314 -0.9527 -0.0578 +26480TIP3 H234833 2.651 2.586 19.263 -0.4150 0.6683 0.1140 +26481TIP3 OH234834 9.671 9.373 21.348 -0.0447 -0.1805 -0.0375 +26481TIP3 H134835 9.590 9.398 21.393 -0.0814 0.4888 -0.4620 +26481TIP3 H234836 9.741 9.414 21.398 -0.0485 0.1243 -0.2775 +26482TIP3 OH234837 4.349 5.073 22.548 -0.2733 -0.3084 -0.3182 +26482TIP3 H134838 4.319 4.986 22.575 -1.0542 -0.1017 -0.5028 +26482TIP3 H234839 4.305 5.133 22.608 -0.1263 -0.0035 -0.5127 +26483TIP3 OH234840 0.630 7.450 20.254 0.1232 0.6316 0.3385 +26483TIP3 H134841 0.686 7.488 20.322 0.6787 0.7027 -0.1479 +26483TIP3 H234842 0.563 7.402 20.302 0.2632 1.0284 0.9386 +26484TIP3 OH234843 9.071 2.900 20.933 -0.3847 -0.3504 -0.1034 +26484TIP3 H134844 9.080 2.820 20.984 0.4272 -0.1058 0.1485 +26484TIP3 H234845 8.977 2.919 20.935 -1.0428 -2.7339 -2.4122 +26485TIP3 OH234846 2.489 11.065 0.274 -0.7453 0.4080 0.0009 +26485TIP3 H134847 2.560 11.120 0.239 0.2156 -0.9241 -0.2000 +26485TIP3 H234848 2.479 10.996 0.208 -3.6398 1.6501 -1.0113 +26486TIP3 OH234849 9.983 8.167 23.186 0.3345 0.1276 -0.2235 +26486TIP3 H134850 9.935 8.109 23.126 1.9972 -0.6761 -0.8539 +26486TIP3 H234851 9.976 8.124 23.271 -0.5198 0.3289 -0.1799 +26487TIP3 OH234852 6.019 10.980 0.436 0.0171 0.1785 -0.2694 +26487TIP3 H134853 6.064 11.041 0.376 -1.1503 0.0666 -1.3098 +26487TIP3 H234854 5.926 11.000 0.424 -0.2481 0.2927 1.7062 +26488TIP3 OH234855 8.116 6.212 20.184 -0.4466 0.2093 -0.7329 +26488TIP3 H134856 8.158 6.182 20.103 -1.3086 0.1734 -1.1796 +26488TIP3 H234857 8.027 6.235 20.158 -0.7677 0.1104 0.2274 +26489TIP3 OH234858 11.602 7.611 22.254 -0.6058 -0.5700 -0.0282 +26489TIP3 H134859 11.677 7.551 22.256 0.4604 0.7107 0.2950 +26489TIP3 H234860 11.568 7.609 22.344 -1.0633 -1.2709 -0.2148 +26490TIP3 OH234861 10.119 9.099 3.847 -0.1045 -0.1553 0.5454 +26490TIP3 H134862 10.050 9.082 3.911 -0.2265 -0.2415 0.3932 +26490TIP3 H234863 10.192 9.134 3.898 -0.1595 -0.3324 0.7467 +26491TIP3 OH234864 6.665 4.460 20.641 -0.9735 0.4560 -0.0066 +26491TIP3 H134865 6.740 4.454 20.583 -2.5629 2.3753 -2.4828 +26491TIP3 H234866 6.679 4.392 20.706 1.8332 -0.6246 -1.5870 +26492TIP3 OH234867 3.864 6.082 2.846 0.2222 0.9210 -0.4526 +26492TIP3 H134868 3.794 6.022 2.822 -0.3892 0.9459 1.1223 +26492TIP3 H234869 3.939 6.025 2.862 0.8984 0.9662 -3.0458 +26493TIP3 OH234870 5.680 5.929 21.067 -0.4050 0.2756 0.2824 +26493TIP3 H134871 5.764 5.974 21.075 -0.1936 0.0707 -0.6651 +26493TIP3 H234872 5.703 5.837 21.059 -0.8219 0.0061 1.8841 +26494TIP3 OH234873 9.546 0.926 20.691 -0.0202 0.1630 0.6219 +26494TIP3 H134874 9.593 1.004 20.721 -1.6322 1.3133 0.2814 +26494TIP3 H234875 9.573 0.915 20.599 0.4673 0.1055 0.7710 +26495TIP3 OH234876 7.061 9.267 21.937 -0.1638 -0.4767 -0.3672 +26495TIP3 H134877 7.124 9.203 21.904 0.0290 -0.2674 -0.4073 +26495TIP3 H234878 7.008 9.290 21.860 0.1187 -0.1813 -0.4715 +26496TIP3 OH234879 6.007 8.887 21.785 0.3057 0.6525 0.2309 +26496TIP3 H134880 6.035 8.808 21.739 0.4117 0.8654 -0.0691 +26496TIP3 H234881 5.930 8.917 21.737 -1.5459 -0.8866 2.0517 +26497TIP3 OH234882 6.060 2.792 23.333 -0.4151 0.6800 -0.0242 +26497TIP3 H134883 6.066 2.729 23.405 0.0605 0.8435 0.0866 +26497TIP3 H234884 5.974 2.832 23.343 -0.9541 -0.3494 -0.4291 +26498TIP3 OH234885 2.248 3.029 21.033 -0.0563 0.0612 -0.2064 +26498TIP3 H134886 2.204 3.082 20.967 1.1115 0.2587 -0.8581 +26498TIP3 H234887 2.269 2.947 20.988 2.1836 0.8011 -0.6369 +26499TIP3 OH234888 9.378 1.625 2.444 -0.0127 -0.4120 0.5444 +26499TIP3 H134889 9.438 1.654 2.513 -0.2545 -2.4202 1.6780 +26499TIP3 H234890 9.313 1.571 2.490 -1.4185 -0.0859 -0.9714 +26500TIP3 OH234891 1.005 7.179 23.300 -0.8172 0.3549 0.2069 +26500TIP3 H134892 0.984 7.227 23.380 -0.1507 0.6963 0.1807 +26500TIP3 H234893 0.968 7.092 23.314 -0.1003 0.1963 1.1816 +26501TIP3 OH234894 5.565 10.015 3.225 -0.0349 0.1110 0.0252 +26501TIP3 H134895 5.492 9.989 3.169 0.5328 -0.8116 -0.3131 +26501TIP3 H234896 5.580 9.938 3.281 1.9271 -0.4849 -1.2302 +26502TIP3 OH234897 1.109 4.980 20.584 -0.0879 0.4051 -0.0112 +26502TIP3 H134898 1.183 4.943 20.631 -1.1311 -0.4385 1.0465 +26502TIP3 H234899 1.110 5.074 20.606 1.6342 0.7583 -1.4108 +26503TIP3 OH234900 4.798 8.256 1.583 0.2944 -0.3520 -0.5551 +26503TIP3 H134901 4.803 8.343 1.545 -1.9783 1.6354 3.1114 +26503TIP3 H234902 4.864 8.256 1.652 0.1642 -1.5015 -0.4084 +26504TIP3 OH234903 0.555 11.154 2.206 0.2577 0.0168 -0.0758 +26504TIP3 H134904 0.505 11.147 2.287 -0.9036 0.0875 -0.7452 +26504TIP3 H234905 0.613 11.078 2.206 0.3924 0.1073 0.8821 +26505TIP3 OH234906 6.629 2.908 0.355 0.2780 -0.3777 -0.2727 +26505TIP3 H134907 6.562 2.894 0.422 0.3198 -0.1675 -0.1853 +26505TIP3 H234908 6.609 2.844 0.287 0.1413 -0.4869 -0.1304 +26506TIP3 OH234909 8.773 0.922 21.181 0.3197 0.0599 -0.0237 +26506TIP3 H134910 8.801 0.847 21.233 2.7196 0.1285 -1.0824 +26506TIP3 H234911 8.833 0.993 21.205 -1.8915 1.7293 0.9714 +26507TIP3 OH234912 1.118 10.789 23.502 -0.3689 -0.4478 0.5388 +26507TIP3 H134913 1.188 10.790 23.567 -0.7270 3.0240 1.0430 +26507TIP3 H234914 1.143 10.858 23.439 -0.8366 -2.5780 -2.1934 +26508TIP3 OH234915 7.518 2.673 21.937 0.0231 0.1673 0.1160 +26508TIP3 H134916 7.449 2.716 21.886 -0.5460 -1.0130 -0.1303 +26508TIP3 H234917 7.491 2.686 22.028 -0.5311 -0.3051 0.0182 +26509TIP3 OH234918 10.752 10.165 2.469 -0.2727 0.0905 0.3285 +26509TIP3 H134919 10.806 10.237 2.435 -0.7023 0.0876 -0.3795 +26509TIP3 H234920 10.741 10.106 2.394 -0.2456 -0.5209 0.8003 +26510TIP3 OH234921 10.480 3.754 22.594 0.2403 0.0332 0.1272 +26510TIP3 H134922 10.471 3.718 22.506 -0.1769 -0.6509 0.4435 +26510TIP3 H234923 10.557 3.710 22.630 1.5921 1.7028 -0.5454 +26511TIP3 OH234924 3.371 11.263 22.300 -0.5452 0.2822 -0.4543 +26511TIP3 H134925 3.299 11.300 22.352 -1.7038 -0.8080 -1.2076 +26511TIP3 H234926 3.425 11.218 22.365 -0.3323 1.4072 0.1709 +26512TIP3 OH234927 9.254 8.783 23.528 0.2224 -0.1018 -0.1136 +26512TIP3 H134928 9.214 8.869 23.516 -1.0790 -0.5208 0.9028 +26512TIP3 H234929 9.197 8.739 23.591 0.3884 -2.0325 -1.2529 +26513TIP3 OH234930 2.753 5.934 22.237 0.0491 0.4299 0.6451 +26513TIP3 H134931 2.738 5.843 22.264 -2.4638 0.4118 -0.5518 +26513TIP3 H234932 2.815 5.968 22.302 0.2857 -1.8402 1.7111 +26514TIP3 OH234933 5.881 2.568 2.125 -0.0853 0.1256 -0.2143 +26514TIP3 H134934 5.831 2.576 2.044 1.6722 -2.0583 -1.6492 +26514TIP3 H234935 5.967 2.605 2.103 -0.0040 0.8130 1.1545 +26515TIP3 OH234936 1.627 10.053 22.819 0.1092 0.0919 0.4732 +26515TIP3 H134937 1.640 10.083 22.729 1.9192 1.3716 1.1080 +26515TIP3 H234938 1.613 9.959 22.812 -0.3614 0.2571 -1.1710 +26516TIP3 OH234939 9.932 5.196 0.861 -0.5796 -0.2710 0.1722 +26516TIP3 H134940 10.006 5.256 0.872 -0.8342 -0.2098 1.8608 +26516TIP3 H234941 9.868 5.245 0.809 0.0251 0.1600 -0.1751 +26517TIP3 OH234942 9.166 0.729 20.692 -0.2236 0.1876 -0.4038 +26517TIP3 H134943 9.195 0.748 20.603 1.0622 -0.7512 -0.1967 +26517TIP3 H234944 9.147 0.636 20.693 -1.0192 0.3420 0.0993 +26518TIP3 OH234945 2.767 2.541 21.603 0.2331 0.0831 -0.3545 +26518TIP3 H134946 2.684 2.577 21.572 1.0298 0.6706 -1.9104 +26518TIP3 H234947 2.745 2.454 21.637 -1.3410 1.0175 1.2226 +26519TIP3 OH234948 1.992 1.916 23.251 0.2590 -0.0026 0.2278 +26519TIP3 H134949 1.971 1.866 23.330 -0.5529 0.2235 0.1707 +26519TIP3 H234950 2.045 1.857 23.198 2.2798 0.4234 1.6667 +26520TIP3 OH234951 7.805 11.226 0.851 -0.4956 0.2476 0.6497 +26520TIP3 H134952 7.766 11.288 0.789 1.0882 0.1929 -0.4739 +26520TIP3 H234953 7.841 11.280 0.921 -1.9794 0.3355 1.3838 +26521TIP3 OH234954 10.080 1.583 3.608 0.5175 0.3588 -0.0338 +26521TIP3 H134955 10.132 1.518 3.561 0.3306 0.6577 -0.6599 +26521TIP3 H234956 10.143 1.629 3.664 0.3665 -1.6911 1.9800 +26522TIP3 OH234957 1.717 9.215 20.987 -0.1643 0.2601 0.1628 +26522TIP3 H134958 1.776 9.277 21.030 1.3979 -0.9339 -0.1953 +26522TIP3 H234959 1.701 9.147 21.052 -0.1267 -0.0636 -0.1639 +26523TIP3 OH234960 8.164 2.571 21.043 0.1830 -0.8511 -0.0949 +26523TIP3 H134961 8.094 2.626 21.008 -0.4310 -1.4975 0.1121 +26523TIP3 H234962 8.120 2.508 21.100 0.9511 -1.1422 0.1977 +26524TIP3 OH234963 8.638 10.833 3.558 -0.2192 -0.9431 0.1259 +26524TIP3 H134964 8.603 10.913 3.519 -1.6502 -1.5735 0.0394 +26524TIP3 H234965 8.592 10.762 3.513 0.3217 -1.7805 0.8614 +26525TIP3 OH234966 1.925 8.197 0.605 0.2062 0.1371 0.3153 +26525TIP3 H134967 1.853 8.229 0.659 -0.5798 1.0074 -1.1823 +26525TIP3 H234968 1.889 8.120 0.561 0.0470 0.7656 -0.6890 +26526TIP3 OH234969 2.586 6.629 23.500 -0.1217 -0.9550 0.2331 +26526TIP3 H134970 2.593 6.593 23.588 -0.5453 -1.2053 0.1676 +26526TIP3 H234971 2.546 6.715 23.512 -1.7544 -1.6670 0.1528 +26527TIP3 OH234972 7.185 10.516 1.613 -0.3309 0.1826 0.6255 +26527TIP3 H134973 7.155 10.425 1.613 0.6396 -0.1740 1.8175 +26527TIP3 H234974 7.105 10.567 1.625 -1.3139 -0.2477 -3.0076 +26528TIP3 OH234975 10.930 10.959 0.666 0.3379 -0.3111 0.3549 +26528TIP3 H134976 10.994 11.003 0.609 1.8020 -0.0028 2.1357 +26528TIP3 H234977 10.847 11.001 0.646 0.3601 -1.4337 -2.8124 +26529TIP3 OH234978 5.524 7.476 0.764 0.1277 -0.1208 0.5883 +26529TIP3 H134979 5.578 7.523 0.828 0.6328 0.6117 -0.3373 +26529TIP3 H234980 5.434 7.498 0.788 0.3524 1.5388 0.0554 +26530TIP3 OH234981 5.910 6.364 23.537 0.4884 -0.1257 -0.1449 +26530TIP3 H134982 5.896 6.458 23.525 0.6379 -0.4030 -2.8948 +26530TIP3 H234983 5.822 6.328 23.547 0.4706 0.3738 2.4311 +26531TIP3 OH234984 8.876 9.420 0.013 0.1727 -0.8085 0.0258 +26531TIP3 H134985 8.855 9.381 0.097 2.4034 0.8785 1.4990 +26531TIP3 H234986 8.829 9.504 0.013 0.4651 -0.6397 -0.2064 +26532TIP3 OH234987 1.173 9.236 3.543 -0.0452 -0.1962 -0.3006 +26532TIP3 H134988 1.141 9.151 3.574 0.8350 -0.7571 -0.8803 +26532TIP3 H234989 1.235 9.214 3.473 1.8897 0.7974 1.0204 +26533TIP3 OH234990 5.739 4.881 20.411 0.2640 -0.1075 0.0942 +26533TIP3 H134991 5.760 4.819 20.482 -0.2754 -1.1644 -0.6355 +26533TIP3 H234992 5.813 4.872 20.350 0.2923 0.1411 0.0902 +26534TIP3 OH234993 5.101 2.761 4.054 -0.6363 -0.6619 0.1537 +26534TIP3 H134994 5.133 2.677 4.021 -0.7018 -0.4846 -0.3756 +26534TIP3 H234995 5.102 2.818 3.978 0.1936 0.0526 0.6787 +26535TIP3 OH234996 9.260 8.220 21.480 -0.1076 -0.3799 -0.2758 +26535TIP3 H134997 9.247 8.190 21.570 -3.6411 0.4694 -0.3344 +26535TIP3 H234998 9.237 8.144 21.426 0.1596 -0.3245 -0.4693 +26536TIP3 OH234999 9.280 7.583 0.147 0.0712 0.4873 0.2210 +26536TIP3 H135000 9.360 7.594 0.097 -0.0309 -0.8627 -0.2668 +26536TIP3 H235001 9.213 7.564 0.082 -0.6312 1.4808 0.6351 +26537TIP3 OH235002 3.561 5.149 2.656 -0.0441 -0.6286 -0.3210 +26537TIP3 H135003 3.487 5.197 2.693 0.6091 -0.7941 1.3096 +26537TIP3 H235004 3.602 5.107 2.732 2.6655 0.7605 -0.8887 +26538TIP3 OH235005 11.188 5.937 1.308 -0.0937 0.5414 -0.2378 +26538TIP3 H135006 11.181 5.981 1.392 -1.2211 -0.1937 0.0761 +26538TIP3 H235007 11.198 6.008 1.244 -1.0760 1.2134 0.3331 +26539TIP3 OH235008 3.373 6.624 1.523 0.2098 -0.0162 0.4956 +26539TIP3 H135009 3.333 6.710 1.531 -0.0170 -0.2287 1.9249 +26539TIP3 H235010 3.384 6.611 1.429 0.2475 1.5562 0.2616 +26540TIP3 OH235011 9.651 3.779 3.024 -0.4242 -0.3279 -0.0309 +26540TIP3 H135012 9.562 3.752 3.045 -0.8229 2.2605 2.2674 +26540TIP3 H235013 9.646 3.874 3.015 1.7728 -0.2953 -1.9765 +26541TIP3 OH235014 0.997 10.360 2.875 0.2164 0.0447 0.0885 +26541TIP3 H135015 1.040 10.284 2.836 1.0611 1.2471 -1.4221 +26541TIP3 H235016 1.007 10.347 2.969 1.0611 -1.2934 -0.1498 +26542TIP3 OH235017 8.228 4.453 20.708 -0.9978 -0.0390 -0.1101 +26542TIP3 H135018 8.241 4.451 20.613 -1.2446 1.0513 -0.1788 +26542TIP3 H235019 8.168 4.380 20.725 -2.3789 0.8115 -1.0386 +26543TIP3 OH235020 0.231 6.461 0.916 -0.1343 -0.3556 0.2486 +26543TIP3 H135021 0.292 6.394 0.886 -2.0658 -1.8089 -0.6849 +26543TIP3 H235022 0.172 6.475 0.841 -1.7598 -0.0536 1.5132 +26544TIP3 OH235023 1.360 5.677 22.410 -0.1512 -0.1954 -0.1362 +26544TIP3 H135024 1.348 5.599 22.463 0.8539 -1.7433 -2.0640 +26544TIP3 H235025 1.414 5.735 22.464 -1.5282 -0.4584 1.6116 +26545TIP3 OH235026 10.213 3.498 1.566 -0.2598 -0.2982 -0.2872 +26545TIP3 H135027 10.218 3.591 1.545 -1.4174 -0.3837 -1.0277 +26545TIP3 H235028 10.135 3.467 1.521 -0.0955 -1.5609 0.2430 +26546TIP3 OH235029 6.223 3.658 0.958 0.1857 0.3354 -0.3655 +26546TIP3 H135030 6.261 3.741 0.989 0.6303 0.2060 -0.5502 +26546TIP3 H235031 6.129 3.669 0.971 0.2512 0.8101 -0.2412 +26547TIP3 OH235032 7.363 6.818 20.861 0.5654 0.2152 0.7273 +26547TIP3 H135033 7.410 6.748 20.906 1.2837 1.5136 2.0582 +26547TIP3 H235034 7.416 6.836 20.783 -0.6459 -1.9872 -0.7415 +26548TIP3 OH235035 11.532 11.143 1.524 -0.5793 -0.4813 -0.2487 +26548TIP3 H135036 11.585 11.185 1.457 -0.0707 -0.5045 0.1291 +26548TIP3 H235037 11.491 11.216 1.572 -1.3397 -0.4753 -0.8873 +26549TIP3 OH235038 4.071 3.801 22.067 0.1135 0.1961 -0.2616 +26549TIP3 H135039 3.987 3.755 22.065 -0.5938 1.4318 -0.2403 +26549TIP3 H235040 4.101 3.791 22.157 -0.7337 0.9491 0.1235 +26550TIP3 OH235041 4.399 2.169 2.477 0.3180 -0.0729 -0.5003 +26550TIP3 H135042 4.389 2.261 2.455 -1.6470 0.1420 1.0039 +26550TIP3 H235043 4.314 2.130 2.456 0.6965 -1.2675 0.0825 +26551TIP3 OH235044 10.559 1.773 21.266 0.6385 -0.5285 0.3528 +26551TIP3 H135045 10.479 1.723 21.250 1.4378 -1.4992 -0.6612 +26551TIP3 H235046 10.558 1.842 21.199 -0.0070 0.3042 1.1886 +26552TIP3 OH235047 4.588 3.277 20.178 0.1672 0.2712 0.3745 +26552TIP3 H135048 4.629 3.211 20.233 -0.7663 -1.0694 -0.4848 +26552TIP3 H235049 4.531 3.228 20.119 0.6950 1.6877 -1.4342 +26553TIP3 OH235050 7.118 1.660 0.555 -0.0744 -0.6688 -0.0915 +26553TIP3 H135051 7.158 1.692 0.474 0.5595 0.6624 0.7009 +26553TIP3 H235052 7.028 1.638 0.531 -0.2941 0.9572 -0.8947 +26554TIP3 OH235053 8.687 11.599 23.148 -0.6010 0.7573 0.5459 +26554TIP3 H135054 8.742 11.562 23.217 -1.8032 0.8387 1.6029 +26554TIP3 H235055 8.642 11.523 23.111 -0.2913 0.7642 0.1495 +26555TIP3 OH235056 8.236 0.886 23.125 -0.0855 -0.0576 -0.2212 +26555TIP3 H135057 8.146 0.854 23.121 -0.0385 -0.2096 -0.1246 +26555TIP3 H235058 8.281 0.822 23.181 0.7037 -1.5011 -2.3499 +26556TIP3 OH235059 6.460 4.162 4.253 -0.2487 0.1732 0.7608 +26556TIP3 H135060 6.453 4.245 4.300 -0.3767 -0.4957 1.9637 +26556TIP3 H235061 6.539 4.170 4.200 -1.3686 1.8470 -0.7765 +26557TIP3 OH235062 9.827 5.079 0.455 -0.0439 0.1825 -0.0098 +26557TIP3 H135063 9.805 5.146 0.519 0.1409 1.0919 -0.8772 +26557TIP3 H235064 9.761 5.088 0.387 -0.5710 -1.1491 0.3062 +26558TIP3 OH235065 9.239 10.616 22.178 0.1033 0.3820 -0.6881 +26558TIP3 H135066 9.183 10.567 22.238 2.4662 -1.2169 0.4024 +26558TIP3 H235067 9.218 10.580 22.092 -0.7204 0.0090 -0.3457 +26559TIP3 OH235068 1.890 0.346 3.327 0.5612 -0.0473 -0.1786 +26559TIP3 H135069 1.832 0.304 3.390 -0.6391 1.7292 -0.0194 +26559TIP3 H235070 1.977 0.312 3.347 -0.0158 -0.6320 1.4685 +26560TIP3 OH235071 1.681 10.622 22.712 0.3380 -0.0007 -0.0949 +26560TIP3 H135072 1.652 10.624 22.803 -0.3993 -0.0695 -0.3194 +26560TIP3 H235073 1.655 10.707 22.677 -0.4726 -0.4313 -0.5587 +26561TIP3 OH235074 6.842 6.208 0.238 -0.2723 0.2475 -0.3731 +26561TIP3 H135075 6.760 6.257 0.242 -0.7258 -0.3580 -1.5518 +26561TIP3 H235076 6.899 6.262 0.183 -0.9111 -0.6606 -2.0193 +26562TIP3 OH235077 4.673 10.690 22.670 -0.0936 0.1024 -0.5391 +26562TIP3 H135078 4.595 10.730 22.709 0.9292 0.3015 1.3991 +26562TIP3 H235079 4.732 10.764 22.653 -0.1760 -0.0812 -1.7264 +26563TIP3 OH235080 4.838 5.698 0.145 0.7262 -0.1930 0.5987 +26563TIP3 H135081 4.877 5.638 0.209 0.5715 -0.4796 0.4257 +26563TIP3 H235082 4.845 5.652 0.061 -1.5559 -1.0402 0.8009 +26564TIP3 OH235083 2.510 2.618 3.594 0.1954 -0.0863 0.4111 +26564TIP3 H135084 2.539 2.542 3.645 0.8136 0.6234 1.1531 +26564TIP3 H235085 2.558 2.692 3.632 1.5483 0.3434 -1.9042 +26565TIP3 OH235086 11.056 3.817 3.629 -0.2816 -0.5868 -0.2036 +26565TIP3 H135087 10.998 3.825 3.705 -0.1463 -0.5899 -0.0991 +26565TIP3 H235088 11.126 3.881 3.647 0.5413 -1.6243 0.3856 +26566TIP3 OH235089 2.799 10.135 20.950 -0.2781 -0.5395 -0.1911 +26566TIP3 H135090 2.821 10.046 20.923 -0.3086 0.0232 -2.2967 +26566TIP3 H235091 2.772 10.178 20.868 -1.3728 1.0773 0.9643 +26567TIP3 OH235092 2.045 5.302 21.085 0.8752 0.4860 -0.6781 +26567TIP3 H135093 2.014 5.228 21.138 -1.9641 0.6106 -1.9693 +26567TIP3 H235094 2.090 5.261 21.011 3.1177 0.2682 0.7076 +26568TIP3 OH235095 7.141 6.989 0.850 -0.1731 0.3499 -0.1126 +26568TIP3 H135096 7.084 6.957 0.920 0.5079 -1.8268 -0.4925 +26568TIP3 H235097 7.229 6.977 0.884 0.1326 0.2374 -0.9411 +26569TIP3 OH235098 0.489 0.710 1.352 -0.0915 0.0106 0.4935 +26569TIP3 H135099 0.477 0.793 1.306 0.0844 0.0317 0.4860 +26569TIP3 H235100 0.488 0.733 1.444 2.2584 0.3541 0.4870 +26570TIP3 OH235101 10.579 3.373 0.765 0.2371 0.2311 0.3571 +26570TIP3 H135102 10.513 3.344 0.702 0.7927 3.0140 -1.6580 +26570TIP3 H235103 10.650 3.309 0.755 0.2169 0.4577 -1.7505 +26571TIP3 OH235104 2.711 4.984 0.290 -0.4634 -0.3911 -0.4770 +26571TIP3 H135105 2.658 5.059 0.320 -0.7638 -1.3575 1.5846 +26571TIP3 H235106 2.802 5.013 0.301 -0.5792 -0.2186 0.0614 +26572TIP3 OH235107 2.354 7.902 3.214 -0.0363 0.1563 0.0952 +26572TIP3 H135108 2.350 7.956 3.135 0.0561 0.9617 0.6269 +26572TIP3 H235109 2.265 7.905 3.250 -0.5136 -1.5570 -0.8322 +26573TIP3 OH235110 3.490 4.330 1.066 0.0522 0.3771 0.0232 +26573TIP3 H135111 3.466 4.265 1.132 -0.4440 1.0870 0.5674 +26573TIP3 H235112 3.506 4.279 0.986 1.1383 -0.5466 0.7970 +26574TIP3 OH235113 1.010 8.878 20.576 -0.8050 0.4444 0.1890 +26574TIP3 H135114 1.102 8.865 20.556 -0.6167 1.2856 0.4945 +26574TIP3 H235115 0.970 8.792 20.561 0.1734 -0.1500 0.8990 +26575TIP3 OH235116 3.628 0.577 21.079 -0.0856 -0.5009 -0.0173 +26575TIP3 H135117 3.661 0.565 21.168 1.7169 0.3843 -0.5238 +26575TIP3 H235118 3.604 0.488 21.051 1.0964 -1.0818 0.7103 +26576TIP3 OH235119 6.393 5.769 21.933 -0.0383 -0.3548 0.4798 +26576TIP3 H135120 6.354 5.687 21.902 -0.4155 -0.2612 0.6877 +26576TIP3 H235121 6.390 5.827 21.858 -0.9660 -0.1214 0.6870 +26577TIP3 OH235122 11.714 10.134 3.513 0.2335 -0.5115 -0.1051 +26577TIP3 H135123 11.693 10.199 3.580 1.3385 -1.0715 0.8127 +26577TIP3 H235124 11.629 10.105 3.480 -0.2891 0.6523 0.1882 +26578TIP3 OH235125 6.214 4.082 19.683 -0.7210 -0.4759 0.4002 +26578TIP3 H135126 6.249 4.129 19.607 0.2410 -2.6895 -0.6221 +26578TIP3 H235127 6.125 4.058 19.656 -0.5791 -0.7602 0.1648 +26579TIP3 OH235128 2.351 8.264 21.518 0.1032 -0.0337 0.1269 +26579TIP3 H135129 2.328 8.195 21.457 -1.7245 0.3627 0.2959 +26579TIP3 H235130 2.419 8.226 21.575 1.1183 -0.7187 -1.4914 +26580TIP3 OH235131 3.601 3.266 21.594 -0.0841 -0.5265 0.3902 +26580TIP3 H135132 3.538 3.204 21.631 0.0439 -0.3649 0.8752 +26580TIP3 H235133 3.683 3.217 21.590 -0.6065 -1.3670 -1.9525 +26581TIP3 OH235134 1.514 11.211 3.193 -0.0091 0.4525 -0.3600 +26581TIP3 H135135 1.421 11.234 3.181 -0.4023 -0.9648 -0.2026 +26581TIP3 H235136 1.560 11.266 3.130 -0.7944 2.2366 0.5599 +26582TIP3 OH235137 2.057 3.974 19.842 -0.0258 -0.1527 -0.1989 +26582TIP3 H135138 2.144 3.988 19.880 -0.1229 -2.2049 0.9250 +26582TIP3 H235139 2.074 3.948 19.752 0.5373 -0.5067 0.0025 +26583TIP3 OH235140 11.615 0.320 23.227 0.4100 -0.0712 -0.1788 +26583TIP3 H135141 11.621 0.400 23.174 1.6728 -0.8531 -1.2966 +26583TIP3 H235142 11.635 0.349 23.316 1.3769 0.7958 -0.6492 +26584TIP3 OH235143 4.398 9.219 0.295 0.2289 -0.1107 0.1576 +26584TIP3 H135144 4.366 9.153 0.356 -0.2427 0.1051 0.1528 +26584TIP3 H235145 4.420 9.171 0.216 -1.8763 -0.0628 -0.5150 +26585TIP3 OH235146 6.318 7.523 1.705 -0.1139 0.1864 0.0499 +26585TIP3 H135147 6.378 7.590 1.672 -1.4934 1.3410 -0.2126 +26585TIP3 H235148 6.231 7.563 1.698 -1.3376 -2.5774 -2.5886 +26586TIP3 OH235149 1.736 4.848 22.703 0.2967 -0.1718 -0.0559 +26586TIP3 H135150 1.664 4.785 22.699 0.4646 -0.3870 0.2574 +26586TIP3 H235151 1.788 4.820 22.779 0.8127 -0.1316 -0.3929 +26587TIP3 OH235152 6.671 8.412 22.809 -0.0809 0.1416 -0.1587 +26587TIP3 H135153 6.637 8.364 22.885 -0.6718 -1.1409 -1.2124 +26587TIP3 H235154 6.620 8.381 22.735 0.1864 1.7045 -1.0526 +26588TIP3 OH235155 6.958 6.746 21.727 -0.1284 0.6869 0.1727 +26588TIP3 H135156 6.875 6.732 21.773 -0.4159 1.6552 -0.0314 +26588TIP3 H235157 6.970 6.841 21.727 0.8579 0.5724 -0.0247 +26589TIP3 OH235158 0.121 6.826 20.822 0.4021 0.2602 -0.1174 +26589TIP3 H135159 0.127 6.751 20.881 0.4588 -0.3855 -0.9268 +26589TIP3 H235160 0.212 6.850 20.805 0.4221 -0.2101 -0.7387 +26590TIP3 OH235161 8.534 7.994 1.183 -0.4606 -0.2883 -0.6157 +26590TIP3 H135162 8.547 7.985 1.089 3.1129 -1.6328 -0.1532 +26590TIP3 H235163 8.515 7.906 1.214 3.7480 -1.0746 0.3689 +26591TIP3 OH235164 2.272 3.537 21.041 -0.3254 -0.4499 0.0865 +26591TIP3 H135165 2.201 3.593 21.011 -0.1655 -0.1201 0.3213 +26591TIP3 H235166 2.228 3.470 21.094 -0.4796 -0.3476 0.0886 +26592TIP3 OH235167 2.698 8.636 3.777 -0.3810 0.5912 -0.4404 +26592TIP3 H135168 2.778 8.672 3.740 -1.0035 2.5293 -0.0175 +26592TIP3 H235169 2.721 8.614 3.868 -0.3226 1.2163 -0.2969 +26593TIP3 OH235170 2.746 3.955 1.494 0.1820 0.2136 0.3120 +26593TIP3 H135171 2.702 3.934 1.577 0.2392 0.5682 0.4356 +26593TIP3 H235172 2.800 4.032 1.515 -2.0718 2.2039 -0.7582 +26594TIP3 OH235173 6.459 0.602 21.632 -0.4800 -0.2091 -0.0469 +26594TIP3 H135174 6.410 0.525 21.662 -0.7531 -0.1592 -0.3555 +26594TIP3 H235175 6.543 0.567 21.603 -0.1981 -0.2573 0.7811 +26595TIP3 OH235176 1.112 5.471 0.075 0.1027 0.3608 0.3181 +26595TIP3 H135177 1.179 5.429 0.129 1.1868 -0.5798 -1.6570 +26595TIP3 H235178 1.070 5.534 0.134 1.8464 0.0771 1.9703 +26596TIP3 OH235179 8.318 3.940 1.766 -0.5406 -0.1194 -0.0969 +26596TIP3 H135180 8.378 3.926 1.839 -1.0686 -2.7748 -0.0634 +26596TIP3 H235181 8.368 3.913 1.688 -1.1015 -0.7327 -0.2602 +26597TIP3 OH235182 8.503 10.065 21.399 0.2328 0.3696 -0.0838 +26597TIP3 H135183 8.445 10.006 21.446 -1.0398 2.4478 1.1466 +26597TIP3 H235184 8.591 10.037 21.425 -0.2787 -1.3353 -0.0645 +26598TIP3 OH235185 7.575 2.104 2.079 0.3034 0.7570 -0.1612 +26598TIP3 H135186 7.650 2.162 2.075 -0.9058 2.5660 1.7506 +26598TIP3 H235187 7.574 2.071 2.169 -2.0345 2.0538 0.3597 +26599TIP3 OH235188 5.144 3.998 5.909 0.1837 -0.7273 0.9107 +26599TIP3 H135189 5.061 4.025 5.872 1.6319 -0.9832 -2.9837 +26599TIP3 H235190 5.122 3.923 5.965 -2.2241 -0.6940 0.1169 +26600TIP3 OH235191 10.675 6.209 19.936 0.9160 0.2152 0.1720 +26600TIP3 H135192 10.604 6.163 19.893 0.4058 1.3222 -0.1998 +26600TIP3 H235193 10.755 6.172 19.898 0.6294 -1.9299 1.4955 +26601TIP3 OH235194 6.022 3.987 21.673 -0.5114 0.5173 0.0265 +26601TIP3 H135195 6.059 4.066 21.714 0.2226 -0.3301 1.0840 +26601TIP3 H235196 6.096 3.948 21.626 -0.6345 0.0047 0.2503 +26602TIP3 OH235197 6.575 4.998 21.993 0.1769 -0.0192 0.3529 +26602TIP3 H135198 6.629 4.927 21.957 -0.3372 -0.1911 -0.0996 +26602TIP3 H235199 6.486 4.977 21.964 0.1173 1.1737 -0.3628 +26603TIP3 OH235200 7.425 0.899 1.779 0.5468 0.2764 0.3034 +26603TIP3 H135201 7.485 0.963 1.816 0.6379 0.3576 0.0166 +26603TIP3 H235202 7.399 0.845 1.854 -0.4114 1.3393 0.7650 +26604TIP3 OH235203 4.670 0.092 21.985 -0.0409 0.4462 -0.3564 +26604TIP3 H135204 4.699 0.060 22.071 1.5764 0.4730 -0.8601 +26604TIP3 H235205 4.668 0.188 21.995 0.1186 0.4485 -0.3436 +26605TIP3 OH235206 3.612 6.685 1.021 -0.1071 0.5515 -0.1306 +26605TIP3 H135207 3.576 6.670 0.934 0.5408 -0.4904 -0.2427 +26605TIP3 H235208 3.578 6.770 1.047 -1.7396 0.1139 -0.6798 +26606TIP3 OH235209 8.682 10.077 3.156 -0.2823 0.1417 0.0950 +26606TIP3 H135210 8.674 10.083 3.061 0.5734 0.1316 0.0089 +26606TIP3 H235211 8.746 10.007 3.170 -0.2687 0.2632 0.6690 +26607TIP3 OH235212 10.282 7.119 2.271 0.3597 0.0866 0.0326 +26607TIP3 H135213 10.336 7.119 2.191 -0.7591 1.0027 -0.7578 +26607TIP3 H235214 10.304 7.201 2.314 1.4705 -0.7163 1.0695 +26608TIP3 OH235215 10.878 2.926 21.830 -0.8514 0.2888 0.2354 +26608TIP3 H135216 10.892 2.839 21.868 0.4764 0.8689 1.1702 +26608TIP3 H235217 10.826 2.972 21.895 1.1020 1.1607 1.2756 +26609TIP3 OH235218 6.945 7.937 0.419 0.0028 0.4854 0.5039 +26609TIP3 H135219 6.888 8.008 0.391 0.0714 0.4356 0.2293 +26609TIP3 H235220 6.887 7.875 0.463 -0.4273 -0.2372 -0.9900 +26610TIP3 OH235221 2.318 5.993 1.100 -0.6338 -0.8213 -0.2950 +26610TIP3 H135222 2.369 5.971 1.178 1.1631 1.7429 -0.6506 +26610TIP3 H235223 2.242 6.042 1.134 0.2047 0.3909 -0.1119 +26611TIP3 OH235224 9.534 1.465 20.286 -0.5308 -0.4473 0.0499 +26611TIP3 H135225 9.537 1.402 20.214 -1.9808 0.0629 -0.4889 +26611TIP3 H235226 9.472 1.428 20.348 -0.6163 -0.0478 0.2091 +26612TIP3 OH235227 11.406 6.119 20.550 -0.4557 -0.0083 0.4773 +26612TIP3 H135228 11.326 6.169 20.564 -1.7756 -0.5700 -3.7632 +26612TIP3 H235229 11.377 6.036 20.511 2.0963 -0.9998 0.4428 +26613TIP3 OH235230 10.069 2.160 22.689 -0.6819 0.0506 0.0419 +26613TIP3 H135231 10.035 2.234 22.740 -1.9564 0.2103 -0.9775 +26613TIP3 H235232 9.996 2.098 22.685 0.7989 -1.9864 2.0604 +26614TIP3 OH235233 8.578 5.220 1.329 0.3570 -0.1927 0.1473 +26614TIP3 H135234 8.559 5.195 1.420 -0.4834 -0.5902 -0.1288 +26614TIP3 H235235 8.657 5.272 1.335 -0.4696 1.0020 1.2936 +26615TIP3 OH235236 10.358 9.288 22.980 -0.2100 -0.5535 -0.1586 +26615TIP3 H135237 10.337 9.374 23.016 0.5356 -0.5416 0.2799 +26615TIP3 H235238 10.446 9.298 22.944 -0.2277 -1.0590 -0.3569 +26616TIP3 OH235239 1.615 6.208 2.214 0.8486 0.4069 -0.3778 +26616TIP3 H135240 1.671 6.283 2.234 0.7290 0.1942 0.8261 +26616TIP3 H235241 1.598 6.168 2.299 -2.0965 1.1394 -0.5086 +26617TIP3 OH235242 9.300 4.508 22.293 -0.1530 -0.2991 0.7739 +26617TIP3 H135243 9.232 4.484 22.356 0.6357 0.3535 1.9118 +26617TIP3 H235244 9.252 4.556 22.225 -1.1105 -1.5407 0.5350 +26618TIP3 OH235245 5.055 2.905 23.089 0.3754 -0.8102 0.2089 +26618TIP3 H135246 5.081 2.909 23.181 -0.4033 1.0561 0.4031 +26618TIP3 H235247 4.959 2.904 23.091 0.1697 2.8346 -0.5226 +26619TIP3 OH235248 0.750 8.422 0.817 0.1158 0.3247 0.2609 +26619TIP3 H135249 0.685 8.453 0.880 -1.5606 -2.3015 -0.0206 +26619TIP3 H235250 0.727 8.466 0.735 0.2896 1.3119 0.7321 +26620TIP3 OH235251 9.542 6.271 22.986 -0.1873 -0.3297 0.0751 +26620TIP3 H135252 9.451 6.296 23.001 -0.2716 0.5961 -1.6729 +26620TIP3 H235253 9.580 6.262 23.073 -1.2535 1.9705 0.8511 +26621TIP3 OH235254 4.429 2.376 22.338 -0.6817 0.1432 -0.1106 +26621TIP3 H135255 4.419 2.333 22.423 0.2991 0.8525 0.3891 +26621TIP3 H235256 4.381 2.459 22.348 0.5978 0.8789 0.2786 +26622TIP3 OH235257 10.580 7.141 21.595 0.0514 -0.0781 -0.1878 +26622TIP3 H135258 10.602 7.145 21.502 -0.7925 0.4498 -0.3765 +26622TIP3 H235259 10.557 7.050 21.610 -1.3235 0.1359 -0.8704 +26623TIP3 OH235260 9.074 3.831 20.379 0.1560 -0.0720 0.2850 +26623TIP3 H135261 9.074 3.803 20.288 -3.5551 1.4853 -0.3708 +26623TIP3 H235262 9.091 3.751 20.429 -0.3691 -1.5136 -1.7132 +26624TIP3 OH235263 11.229 4.552 21.160 0.4529 0.3123 0.1479 +26624TIP3 H135264 11.313 4.584 21.194 0.7757 0.0668 -0.3982 +26624TIP3 H235265 11.218 4.596 21.076 0.1890 0.1011 0.0678 +26625TIP3 OH235266 9.642 3.368 0.299 -0.1753 -0.0113 -0.3473 +26625TIP3 H135267 9.562 3.334 0.339 0.2450 -1.4844 -0.6962 +26625TIP3 H235268 9.700 3.292 0.294 0.8364 0.7888 -1.1187 +26626TIP3 OH235269 7.899 4.541 23.452 -0.1676 0.6763 0.1633 +26626TIP3 H135270 7.813 4.521 23.488 0.1402 0.3347 0.7141 +26626TIP3 H235271 7.959 4.532 23.526 0.2661 1.5048 -0.0751 +26627TIP3 OH235272 7.759 3.639 20.747 -0.0678 0.2128 -0.3443 +26627TIP3 H135273 7.758 3.562 20.690 -0.8176 -0.6242 0.7534 +26627TIP3 H235274 7.791 3.710 20.691 0.5597 -0.8695 -1.4068 +26628TIP3 OH235275 4.211 6.975 23.428 0.0047 0.0385 0.3173 +26628TIP3 H135276 4.130 6.934 23.456 -3.0014 3.0868 -2.8386 +26628TIP3 H235277 4.228 6.938 23.341 2.4692 -0.9706 1.1391 +26629TIP3 OH235278 1.087 7.677 3.622 -0.1522 0.4781 -0.7348 +26629TIP3 H135279 1.000 7.641 3.638 -0.0905 0.6767 0.1156 +26629TIP3 H235280 1.137 7.605 3.584 -0.5891 0.2624 -0.9023 +26630TIP3 OH235281 10.536 7.904 1.912 -0.0660 0.2394 0.3531 +26630TIP3 H135282 10.614 7.911 1.855 -0.5979 -0.1985 -0.4534 +26630TIP3 H235283 10.536 7.985 1.962 1.5215 -0.2202 1.1606 +26631TIP3 OH235284 7.627 7.287 22.347 -0.1921 -0.8015 0.5252 +26631TIP3 H135285 7.666 7.201 22.328 -0.2689 -1.0908 1.6493 +26631TIP3 H235286 7.551 7.267 22.402 -0.8963 -0.0967 -0.1658 +26632TIP3 OH235287 0.951 8.635 2.171 -0.4626 -0.0674 -0.3794 +26632TIP3 H135288 0.883 8.702 2.161 -0.8132 -0.4897 -0.9690 +26632TIP3 H235289 0.976 8.639 2.263 -1.0398 0.3374 -0.2326 +26633TIP3 OH235290 9.096 3.447 2.237 0.2077 -0.0266 0.0674 +26633TIP3 H135291 9.115 3.413 2.149 2.2998 0.3617 0.3315 +26633TIP3 H235292 9.115 3.540 2.231 0.7757 -0.0756 1.0372 +26634TIP3 OH235293 6.417 7.881 23.208 0.2559 0.1441 -0.2755 +26634TIP3 H135294 6.406 7.856 23.300 -1.0742 -1.3569 -0.7895 +26634TIP3 H235295 6.435 7.798 23.163 1.6970 0.9498 -1.2960 +26635TIP3 OH235296 6.320 6.412 0.714 0.2326 -0.2441 0.2282 +26635TIP3 H135297 6.259 6.346 0.682 -1.6987 0.9806 1.2127 +26635TIP3 H235298 6.314 6.407 0.809 0.5989 0.8616 0.3294 +26636TIP3 OH235299 11.431 6.536 22.836 0.0099 -0.6133 -0.2412 +26636TIP3 H135300 11.426 6.541 22.931 0.9577 -3.0542 -0.0036 +26636TIP3 H235301 11.343 6.512 22.809 -0.2806 0.1563 -0.0047 +26637TIP3 OH235302 4.417 7.857 20.551 -0.0135 -0.3286 0.4616 +26637TIP3 H135303 4.339 7.829 20.503 0.7117 0.7611 -1.4778 +26637TIP3 H235304 4.455 7.776 20.584 -0.3069 -1.2076 -1.2509 +26638TIP3 OH235305 7.826 2.835 22.524 -0.1091 -0.4048 0.3623 +26638TIP3 H135306 7.856 2.871 22.607 -0.4154 1.5904 -0.3505 +26638TIP3 H235307 7.811 2.742 22.543 -0.3615 0.0305 2.5778 +26639TIP3 OH235308 2.164 4.569 23.568 -0.1302 0.5332 -0.3542 +26639TIP3 H135309 2.236 4.574 23.505 1.1889 -0.9289 0.9355 +26639TIP3 H235310 2.139 4.476 23.568 0.9645 0.1571 2.3214 +26640TIP3 OH235311 4.263 4.347 22.345 -0.4562 -0.0121 -0.1371 +26640TIP3 H135312 4.199 4.321 22.411 -0.2021 0.1148 0.1592 +26640TIP3 H235313 4.257 4.442 22.341 1.1572 0.2026 1.3827 +26641TIP3 OH235314 7.679 6.755 3.217 -0.0592 -0.6090 0.2067 +26641TIP3 H135315 7.719 6.696 3.281 1.2437 0.4259 0.4007 +26641TIP3 H235316 7.750 6.778 3.158 0.4167 3.1478 1.9184 +26642TIP3 OH235317 7.033 3.140 23.150 -0.1219 0.3448 -0.0542 +26642TIP3 H135318 7.125 3.132 23.174 -0.2168 -1.3754 -0.1477 +26642TIP3 H235319 7.017 3.234 23.146 1.2673 0.6801 1.3512 +26643TIP3 OH235320 2.646 3.508 3.011 0.2524 0.0834 -0.2465 +26643TIP3 H135321 2.551 3.504 3.008 0.2555 0.2651 -0.6424 +26643TIP3 H235322 2.674 3.417 3.005 0.0999 0.0182 0.0307 +26644TIP3 OH235323 11.654 0.684 19.542 -0.2671 -0.0608 0.2100 +26644TIP3 H135324 11.595 0.719 19.474 0.8279 -0.8588 -1.1867 +26644TIP3 H235325 11.724 0.749 19.548 -0.9835 0.6471 1.5370 +26645TIP3 OH235326 8.459 4.442 20.901 -0.1061 1.0065 0.2080 +26645TIP3 H135327 8.510 4.375 20.856 1.0584 2.0949 -0.1596 +26645TIP3 H235328 8.373 4.441 20.858 -0.2363 -0.4573 0.4430 +26646TIP3 OH235329 9.359 1.857 23.290 -0.3820 0.3975 0.0461 +26646TIP3 H135330 9.435 1.845 23.232 -1.1856 0.8573 -1.1295 +26646TIP3 H235331 9.284 1.830 23.238 -1.2469 1.8029 0.4961 +26647TIP3 OH235332 0.479 4.958 22.732 -0.2639 -0.0730 0.2500 +26647TIP3 H135333 0.421 4.992 22.800 -0.2156 0.9186 -0.1816 +26647TIP3 H235334 0.420 4.927 22.663 -0.3554 2.8065 -1.0990 +26648TIP3 OH235335 7.900 9.286 2.257 0.1648 -0.0722 -0.0790 +26648TIP3 H135336 7.932 9.198 2.238 0.2565 -0.6265 2.3146 +26648TIP3 H235337 7.974 9.343 2.239 0.9465 -0.7877 0.7893 +26649TIP3 OH235338 9.410 2.029 21.131 0.0168 0.3698 -0.1636 +26649TIP3 H135339 9.356 1.950 21.142 -0.4187 0.5855 -0.6742 +26649TIP3 H235340 9.348 2.101 21.145 0.2510 0.6198 -0.4244 +26650TIP3 OH235341 7.309 10.206 0.066 -0.1649 0.5672 -0.4401 +26650TIP3 H135342 7.241 10.168 0.011 -0.4614 2.0296 -1.1088 +26650TIP3 H235343 7.332 10.289 0.024 1.8804 0.2280 -0.1166 +26651TIP3 OH235344 3.017 0.401 0.556 0.6963 -0.3158 0.3977 +26651TIP3 H135345 2.956 0.377 0.625 0.4926 -0.1745 0.2680 +26651TIP3 H235346 3.021 0.497 0.560 1.8803 -0.3699 1.2431 +26652TIP3 OH235347 6.451 4.830 20.241 0.2764 -0.3984 -0.1360 +26652TIP3 H135348 6.403 4.889 20.183 1.3870 1.7621 1.0152 +26652TIP3 H235349 6.447 4.872 20.327 2.7133 -1.0111 0.3607 +26653TIP3 OH235350 2.555 2.990 0.668 -0.9902 -0.3626 -0.0368 +26653TIP3 H135351 2.558 2.998 0.573 -1.5084 -1.5245 -0.1786 +26653TIP3 H235352 2.483 3.047 0.695 1.2100 2.6079 0.0650 +26654TIP3 OH235353 10.630 8.577 2.827 -0.6014 -0.5558 0.4432 +26654TIP3 H135354 10.720 8.549 2.844 -0.5564 -0.1314 0.9469 +26654TIP3 H235355 10.628 8.670 2.851 -0.5573 0.1187 -1.8859 +26655TIP3 OH235356 0.255 7.342 4.185 -0.0328 -0.3114 -0.3232 +26655TIP3 H135357 0.169 7.358 4.145 -0.6864 1.1084 1.5125 +26655TIP3 H235358 0.294 7.274 4.131 -1.9200 -0.3157 -1.7851 +26656TIP3 OH235359 8.083 1.230 1.654 0.5249 -0.0461 0.1585 +26656TIP3 H135360 8.016 1.284 1.612 0.7784 0.1470 -0.0060 +26656TIP3 H235361 8.113 1.282 1.729 -0.5066 -0.7419 1.0850 +26657TIP3 OH235362 6.343 9.241 1.676 0.3212 -0.9295 0.8073 +26657TIP3 H135363 6.434 9.257 1.652 0.0473 3.1305 1.7120 +26657TIP3 H235364 6.343 9.239 1.771 -0.5077 -1.0696 0.8109 +26658TIP3 OH235365 8.434 3.448 20.843 -0.3975 0.5647 0.2050 +26658TIP3 H135366 8.463 3.360 20.818 -1.1790 -0.1471 1.6186 +26658TIP3 H235367 8.463 3.504 20.772 -1.1970 -1.0705 -1.5155 +26659TIP3 OH235368 5.923 9.930 1.696 0.3184 0.1344 -0.0049 +26659TIP3 H135369 5.873 9.859 1.655 1.8823 -0.0128 -1.8390 +26659TIP3 H235370 5.892 10.009 1.651 0.2761 0.3047 0.3252 +26660TIP3 OH235371 4.876 4.694 1.552 -0.3520 -1.0886 -0.1342 +26660TIP3 H135372 4.825 4.633 1.499 -0.2465 -0.9925 -0.3496 +26660TIP3 H235373 4.949 4.720 1.494 -0.7815 -0.2175 -0.2960 +26661TIP3 OH235374 3.185 1.647 21.815 0.2673 -0.1934 0.1701 +26661TIP3 H135375 3.214 1.707 21.747 0.2477 -0.8839 -0.4504 +26661TIP3 H235376 3.245 1.663 21.888 0.1242 0.7335 0.0983 +26662TIP3 OH235377 6.888 0.478 20.964 0.4091 -0.1084 0.0793 +26662TIP3 H135378 6.967 0.494 21.014 0.4912 -3.0430 1.0455 +26662TIP3 H235379 6.915 0.422 20.892 -0.5205 0.1986 -0.5318 +26663TIP3 OH235380 10.862 0.795 1.408 -0.2827 -0.0022 0.2990 +26663TIP3 H135381 10.938 0.846 1.436 -1.2343 1.1017 0.9268 +26663TIP3 H235382 10.850 0.818 1.316 1.2300 -1.5969 -0.3503 +26664TIP3 OH235383 3.583 11.421 21.486 -0.3439 0.3452 -0.4487 +26664TIP3 H135384 3.668 11.435 21.527 -1.1432 1.8656 0.8212 +26664TIP3 H235385 3.552 11.338 21.522 0.2856 0.1396 -0.3714 +26665TIP3 OH235386 5.686 7.736 22.549 -0.0637 -0.0061 -0.6083 +26665TIP3 H135387 5.605 7.769 22.510 -0.2345 0.3013 -0.0190 +26665TIP3 H235388 5.748 7.809 22.540 -0.6174 0.7461 1.2363 +26666TIP3 OH235389 8.124 5.049 3.634 0.3730 -0.2976 0.2319 +26666TIP3 H135390 8.042 5.002 3.650 0.2766 -0.4263 -0.5717 +26666TIP3 H235391 8.166 5.055 3.720 0.0426 -1.2148 0.4669 +26667TIP3 OH235392 2.399 1.764 3.414 -0.3058 0.0936 -0.2876 +26667TIP3 H135393 2.357 1.795 3.494 0.0555 1.0602 -0.4545 +26667TIP3 H235394 2.327 1.734 3.359 -0.4432 -2.4493 1.1185 +26668TIP3 OH235395 8.178 11.572 3.921 0.4311 0.3656 0.0686 +26668TIP3 H135396 8.203 11.485 3.952 2.0095 0.7894 0.0908 +26668TIP3 H235397 8.256 11.625 3.936 0.8475 0.9177 -3.3711 +26669TIP3 OH235398 2.290 5.073 22.915 -0.4219 -0.2495 -0.1721 +26669TIP3 H135399 2.234 5.077 22.838 -0.3325 1.8563 -0.1981 +26669TIP3 H235400 2.251 5.137 22.975 1.8748 1.2393 -0.1591 +26670TIP3 OH235401 5.210 1.998 3.896 -0.0005 -1.0350 0.2090 +26670TIP3 H135402 5.178 1.915 3.930 1.1654 -2.0311 -1.0493 +26670TIP3 H235403 5.206 1.990 3.801 -0.0136 0.4198 0.0529 +26671TIP3 OH235404 4.892 9.505 22.324 0.0054 0.1234 0.2523 +26671TIP3 H135405 4.914 9.577 22.266 -0.1276 -0.4478 -0.5234 +26671TIP3 H235406 4.814 9.534 22.371 0.1432 0.6093 0.1763 +26672TIP3 OH235407 2.213 4.755 0.696 -0.5136 0.0768 -0.3387 +26672TIP3 H135408 2.302 4.770 0.728 0.1584 -0.2308 -1.9882 +26672TIP3 H235409 2.211 4.792 0.608 -1.4802 -1.4481 -1.0230 +26673TIP3 OH235410 7.525 6.552 2.640 -0.5743 0.1792 -0.1783 +26673TIP3 H135411 7.598 6.524 2.695 -2.2641 -0.8844 1.6653 +26673TIP3 H235412 7.472 6.608 2.697 -2.0338 -0.3888 -0.9248 +26674TIP3 OH235413 3.518 10.448 20.738 -0.4435 0.0010 0.4050 +26674TIP3 H135414 3.605 10.473 20.769 0.2070 -0.2570 -1.1203 +26674TIP3 H235415 3.528 10.440 20.643 -1.6128 -2.0748 0.4031 +26675TIP3 OH235416 2.039 8.390 20.419 -0.2443 0.2924 -0.2307 +26675TIP3 H135417 2.000 8.336 20.350 0.9823 -1.9182 0.7279 +26675TIP3 H235418 2.131 8.399 20.393 0.0631 0.0421 0.7318 +26676TIP3 OH235419 8.390 9.507 1.403 0.4795 0.1139 0.4043 +26676TIP3 H135420 8.340 9.508 1.321 0.5625 0.4123 0.3578 +26676TIP3 H235421 8.336 9.456 1.463 -0.0887 0.7967 0.4875 +26677TIP3 OH235422 1.017 10.699 3.178 -0.0407 -0.4493 0.3526 +26677TIP3 H135423 0.928 10.684 3.145 -0.6252 1.9064 0.6526 +26677TIP3 H235424 1.007 10.769 3.242 2.1351 0.3640 -0.1137 +26678TIP3 OH235425 10.999 4.065 0.293 -0.3244 -0.1051 -0.0506 +26678TIP3 H135426 11.015 4.029 0.380 0.3388 -0.1189 -0.1731 +26678TIP3 H235427 10.943 4.141 0.309 0.8486 0.6815 0.5378 +26679TIP3 OH235428 5.935 3.313 2.025 -0.0130 0.0107 -0.2690 +26679TIP3 H135429 5.877 3.388 2.015 -0.0545 0.3317 1.8716 +26679TIP3 H235430 5.877 3.239 2.041 0.0931 -0.0101 0.0387 +26680TIP3 OH235431 11.485 2.557 20.914 -0.9044 -0.0480 -0.1799 +26680TIP3 H135432 11.560 2.511 20.875 -0.5152 -0.2548 0.7724 +26680TIP3 H235433 11.440 2.489 20.965 -0.8514 0.4106 0.4887 +26681TIP3 OH235434 7.061 1.753 20.739 0.5921 -0.1991 0.2196 +26681TIP3 H135435 7.006 1.801 20.678 0.0899 0.4518 1.1503 +26681TIP3 H235436 7.006 1.742 20.817 1.1599 -1.1391 0.5099 +26682TIP3 OH235437 7.269 8.248 0.033 0.0463 -0.0103 -0.0813 +26682TIP3 H135438 7.180 8.259 0.065 -0.4058 -0.8981 -0.9737 +26682TIP3 H235439 7.311 8.333 0.046 -1.3348 0.8153 -0.8947 +26683TIP3 OH235440 1.686 5.442 19.217 -0.0730 0.1857 0.4551 +26683TIP3 H135441 1.662 5.533 19.201 -1.1889 -0.4132 -1.5338 +26683TIP3 H235442 1.687 5.402 19.131 0.3025 -1.7324 1.3109 +26684TIP3 OH235443 6.940 9.310 4.023 -0.2143 -0.2579 -0.3927 +26684TIP3 H135444 6.880 9.354 3.961 -0.3384 -0.7789 -0.6472 +26684TIP3 H235445 6.984 9.382 4.068 -0.1543 0.1366 -1.0592 +26685TIP3 OH235446 7.717 9.939 0.689 0.6998 0.0781 0.3953 +26685TIP3 H135447 7.798 9.905 0.652 -0.5193 -1.0198 -1.4035 +26685TIP3 H235448 7.699 9.882 0.764 -0.8476 -2.9237 -2.0473 +26686TIP3 OH235449 3.385 6.216 20.820 -0.2875 0.0975 -0.4405 +26686TIP3 H135450 3.390 6.298 20.869 -1.7900 -0.5512 0.8663 +26686TIP3 H235451 3.367 6.244 20.730 1.7725 1.2683 -0.5491 +26687TIP3 OH235452 7.827 0.418 3.169 0.0443 0.4812 -0.2916 +26687TIP3 H135453 7.747 0.387 3.210 0.7179 -0.5905 0.2631 +26687TIP3 H235454 7.872 0.468 3.237 0.6322 -0.3507 -0.0515 +26688TIP3 OH235455 3.574 7.108 1.934 -0.1439 0.0041 -0.0128 +26688TIP3 H135456 3.617 7.071 1.857 -1.5524 -0.5994 -0.5592 +26688TIP3 H235457 3.617 7.192 1.949 0.3823 -0.0270 -1.2508 +26689TIP3 OH235458 4.522 4.230 3.984 -0.1461 -0.1129 0.2582 +26689TIP3 H135459 4.488 4.212 3.897 1.3605 -0.9742 -0.2019 +26689TIP3 H235460 4.521 4.145 4.029 0.7164 -0.0385 0.4485 +26690TIP3 OH235461 0.444 0.963 1.557 0.3451 -0.2864 -0.0374 +26690TIP3 H135462 0.517 0.984 1.616 0.6825 -1.5575 0.0194 +26690TIP3 H235463 0.424 1.046 1.514 -0.1986 0.8048 2.1682 +26691TIP3 OH235464 8.027 9.626 20.360 -0.1011 -0.7321 0.4239 +26691TIP3 H135465 8.113 9.662 20.382 -0.2425 -1.1253 1.6608 +26691TIP3 H235466 7.981 9.619 20.443 -1.1752 -0.9509 -0.1704 +26692TIP3 OH235467 7.096 8.951 1.222 0.1198 -0.1736 -0.2656 +26692TIP3 H135468 7.121 8.890 1.291 -0.9963 1.1332 1.3509 +26692TIP3 H235469 7.052 8.896 1.157 0.0888 -1.2557 0.6331 +26693TIP3 OH235470 8.867 6.541 1.784 -0.0365 -0.3500 -0.4485 +26693TIP3 H135471 8.899 6.590 1.709 1.6624 -2.2508 -1.0566 +26693TIP3 H235472 8.780 6.512 1.758 0.1445 -0.1655 -1.2940 +26694TIP3 OH235473 7.827 11.173 1.860 -0.2962 -0.3505 -0.1188 +26694TIP3 H135474 7.865 11.085 1.859 1.0768 0.2342 -0.5932 +26694TIP3 H235475 7.764 11.171 1.788 -0.6728 -1.0990 0.2129 +26695TIP3 OH235476 1.045 5.385 2.881 0.0485 -0.0541 0.1867 +26695TIP3 H135477 1.097 5.312 2.915 0.6894 0.5026 0.4327 +26695TIP3 H235478 1.110 5.449 2.851 -0.5009 0.3996 -0.0590 +26696TIP3 OH235479 11.656 6.055 2.315 0.3319 -0.1159 0.5289 +26696TIP3 H135480 11.675 6.020 2.402 2.1859 -1.8757 -0.4901 +26696TIP3 H235481 11.580 6.006 2.285 -1.2822 1.5483 1.6511 +26697TIP3 OH235482 5.214 3.432 19.857 -0.0258 0.4531 -0.0229 +26697TIP3 H135483 5.244 3.519 19.830 0.3113 0.2023 -0.4572 +26697TIP3 H235484 5.178 3.393 19.778 -0.4116 0.2899 0.2288 +26698TIP3 OH235485 0.403 8.925 2.273 0.0907 -0.7914 0.2502 +26698TIP3 H135486 0.314 8.940 2.242 -0.3771 -1.8700 0.9919 +26698TIP3 H235487 0.401 8.837 2.311 0.8653 0.0241 2.3813 +26699TIP3 OH235488 6.646 11.315 0.115 -0.2846 -0.0275 -0.3933 +26699TIP3 H135489 6.609 11.308 0.027 -0.9956 -0.3031 -0.0803 +26699TIP3 H235490 6.574 11.291 0.173 0.5398 -1.1013 0.2176 +26700TIP3 OH235491 3.134 6.561 21.620 0.2413 0.1283 0.1626 +26700TIP3 H135492 3.136 6.632 21.684 -0.5887 0.3341 -0.0229 +26700TIP3 H235493 3.086 6.597 21.546 3.4589 0.8228 -1.7571 +26701TIP3 OH235494 8.633 4.046 0.381 0.2420 -0.3249 0.1547 +26701TIP3 H135495 8.588 4.065 0.299 -2.0502 -0.7194 1.2470 +26701TIP3 H235496 8.679 4.127 0.402 0.5196 -0.0827 -1.2725 +26702TIP3 OH235497 10.215 8.486 2.193 -0.0660 0.3515 -0.2046 +26702TIP3 H135498 10.143 8.522 2.141 0.9306 0.4199 -1.5884 +26702TIP3 H235499 10.172 8.435 2.262 -1.4908 2.4011 0.5479 +26703TIP3 OH235500 11.562 5.149 20.902 0.2781 -0.1182 -0.1808 +26703TIP3 H135501 11.540 5.242 20.896 2.2828 0.5129 1.4323 +26703TIP3 H235502 11.627 5.135 20.833 -0.8806 -0.6453 -1.2044 +26704TIP3 OH235503 11.478 5.461 19.004 0.4067 0.5340 -0.2249 +26704TIP3 H135504 11.452 5.533 18.946 0.8741 1.3851 0.6015 +26704TIP3 H235505 11.523 5.504 19.077 -1.4570 -0.3797 1.5520 +26705TIP3 OH235506 11.327 5.791 20.954 -0.4831 -0.2376 -0.1711 +26705TIP3 H135507 11.316 5.750 20.868 1.1721 -1.2516 0.0653 +26705TIP3 H235508 11.371 5.725 21.007 -0.6272 0.7137 1.1981 +26706TIP3 OH235509 1.466 2.498 20.338 -0.3260 -0.1427 -0.4103 +26706TIP3 H135510 1.516 2.420 20.363 -0.0897 0.6131 1.6567 +26706TIP3 H235511 1.501 2.567 20.393 -3.2102 0.5792 0.6690 +26707TIP3 OH235512 0.149 5.042 23.166 0.5317 -0.4065 0.2074 +26707TIP3 H135513 0.209 5.116 23.159 2.3228 -1.7856 0.0637 +26707TIP3 H235514 0.070 5.070 23.121 -0.3920 2.8161 3.3918 +26708TIP3 OH235515 5.673 9.208 1.027 0.4080 -0.5294 -0.0736 +26708TIP3 H135516 5.737 9.220 1.097 -0.9568 -0.4664 1.2007 +26708TIP3 H235517 5.603 9.270 1.048 -0.7901 -1.6769 -0.5749 +26709TIP3 OH235518 2.934 1.908 22.765 -0.5202 -0.4049 0.3467 +26709TIP3 H135519 2.995 1.837 22.786 -0.7628 -0.5030 0.7111 +26709TIP3 H235520 2.911 1.946 22.850 -1.5996 -0.8852 0.2780 +26710TIP3 OH235521 1.821 3.386 0.313 -0.0006 0.2455 -0.0240 +26710TIP3 H135522 1.752 3.328 0.281 -0.9479 1.4928 -0.3030 +26710TIP3 H235523 1.780 3.436 0.383 0.3678 1.5334 -0.6981 +26711TIP3 OH235524 1.057 7.299 2.606 -0.1238 -0.0563 0.0577 +26711TIP3 H135525 1.003 7.270 2.679 2.1133 1.3811 2.5114 +26711TIP3 H235526 1.141 7.256 2.620 0.2940 0.0506 -1.8663 +26712TIP3 OH235527 5.664 1.997 22.620 0.4659 -0.2860 -0.2565 +26712TIP3 H135528 5.709 2.082 22.617 0.2400 -0.1485 0.1691 +26712TIP3 H235529 5.695 1.951 22.542 -0.7526 0.8576 -1.4582 +26713TIP3 OH235530 6.550 3.468 23.142 0.2860 0.0917 0.6524 +26713TIP3 H135531 6.458 3.465 23.166 0.3438 -0.1734 0.8327 +26713TIP3 H235532 6.559 3.550 23.093 0.1167 0.4998 1.2887 +26714TIP3 OH235533 8.402 1.362 3.294 0.0758 0.5365 -0.4839 +26714TIP3 H135534 8.463 1.301 3.253 0.1521 1.5042 -1.8880 +26714TIP3 H235535 8.321 1.312 3.304 1.3315 -1.1471 2.5188 +26715TIP3 OH235536 11.691 8.591 22.751 -0.3273 0.2542 -0.0247 +26715TIP3 H135537 11.614 8.547 22.787 0.7657 -0.4116 1.6297 +26715TIP3 H235538 11.667 8.683 22.749 -1.8346 -0.1236 -1.3780 +26716TIP3 OH235539 7.239 3.191 0.251 -0.3047 0.2664 -0.2814 +26716TIP3 H135540 7.265 3.122 0.312 -1.4483 0.9732 1.0727 +26716TIP3 H235541 7.321 3.231 0.223 0.2232 1.2864 2.4541 +26717TIP3 OH235542 5.592 4.458 0.810 0.1501 -0.0497 0.0572 +26717TIP3 H135543 5.535 4.535 0.819 2.5729 1.7624 1.0762 +26717TIP3 H235544 5.562 4.398 0.878 -0.1047 1.1725 1.0562 +26718TIP3 OH235545 10.566 1.103 22.178 -0.0083 0.1886 -0.0843 +26718TIP3 H135546 10.515 1.097 22.259 0.0160 -3.1302 -0.1758 +26718TIP3 H235547 10.650 1.063 22.200 0.3159 0.0393 -1.5459 +26719TIP3 OH235548 5.534 0.566 21.147 -0.4285 -0.1018 0.4855 +26719TIP3 H135549 5.608 0.520 21.185 -0.4190 -0.0178 0.5676 +26719TIP3 H235550 5.491 0.609 21.221 -1.2421 -1.1084 0.6242 +26720TIP3 OH235551 6.254 4.395 2.071 -0.8057 0.0573 0.5137 +26720TIP3 H135552 6.208 4.431 1.996 -0.1618 -0.2695 -0.0600 +26720TIP3 H235553 6.337 4.443 2.074 0.2372 -1.5845 -0.5075 +26721TIP3 OH235554 0.568 6.247 22.158 0.0099 0.0390 -0.3182 +26721TIP3 H135555 0.520 6.175 22.200 0.6269 0.0945 0.5154 +26721TIP3 H235556 0.511 6.323 22.168 0.1925 0.0728 0.5382 +26722TIP3 OH235557 1.563 10.349 21.197 0.3198 -0.3980 0.6856 +26722TIP3 H135558 1.645 10.384 21.162 -0.6084 2.7436 1.2641 +26722TIP3 H235559 1.510 10.329 21.120 0.9174 -0.5548 0.3103 +26723TIP3 OH235560 6.022 1.115 20.690 0.2597 0.2355 0.0888 +26723TIP3 H135561 5.965 1.049 20.650 0.9709 0.4663 -1.3997 +26723TIP3 H235562 6.004 1.110 20.784 0.8765 -2.6395 0.1480 +26724TIP3 OH235563 2.755 3.093 22.203 0.2400 -0.5693 -0.5056 +26724TIP3 H135564 2.718 3.077 22.289 1.1727 -0.2820 -0.0347 +26724TIP3 H235565 2.704 3.165 22.167 -0.5081 -1.0477 -0.4333 +26725TIP3 OH235566 2.890 3.363 22.765 0.6885 -0.6548 0.3477 +26725TIP3 H135567 2.819 3.427 22.751 0.5264 -0.7810 0.5775 +26725TIP3 H235568 2.940 3.365 22.684 2.2505 1.6863 1.2579 +26726TIP3 OH235569 1.509 5.314 3.816 -0.7614 0.3896 -0.5377 +26726TIP3 H135570 1.501 5.409 3.813 0.2336 0.4589 -2.1516 +26726TIP3 H235571 1.551 5.296 3.901 -0.0896 1.4598 -0.6283 +26727TIP3 OH235572 5.669 6.544 2.701 0.0013 -0.3602 -0.1524 +26727TIP3 H135573 5.602 6.606 2.728 -0.6622 -0.7828 -0.7749 +26727TIP3 H235574 5.677 6.557 2.606 1.4355 0.2913 0.0418 +26728TIP3 OH235575 0.768 1.827 3.479 -0.0728 0.4033 -0.6304 +26728TIP3 H135576 0.776 1.757 3.544 -2.4534 1.0381 0.4484 +26728TIP3 H235577 0.704 1.793 3.416 -1.4780 1.6479 0.0637 +26729TIP3 OH235578 4.819 0.172 22.336 0.4185 0.2081 -0.1727 +26729TIP3 H135579 4.737 0.184 22.287 2.1530 1.7039 -2.9565 +26729TIP3 H235580 4.858 0.092 22.300 1.0962 0.5911 -0.3072 +26730TIP3 OH235581 7.797 11.307 19.958 0.0414 -0.3933 -0.0501 +26730TIP3 H135582 7.749 11.308 20.041 -2.2211 1.4496 -1.2462 +26730TIP3 H235583 7.791 11.398 19.927 0.9615 -1.0067 -2.1370 +26731TIP3 OH235584 3.759 5.028 1.453 -0.1527 -0.0447 0.0423 +26731TIP3 H135585 3.841 4.997 1.491 0.5350 1.0094 -0.5369 +26731TIP3 H235586 3.700 5.037 1.528 0.3981 -0.3864 0.5238 +26732TIP3 OH235587 0.373 11.240 23.515 -0.3383 -0.2039 0.6999 +26732TIP3 H135588 0.377 11.329 23.550 0.4609 -0.3247 0.9177 +26732TIP3 H235589 0.345 11.186 23.589 -0.7301 -0.1575 0.5929 +26733TIP3 OH235590 6.261 2.923 0.021 -0.1590 -0.4764 0.1262 +26733TIP3 H135591 6.332 2.964 0.069 0.5210 -0.4602 -0.8639 +26733TIP3 H235592 6.184 2.978 0.039 0.4023 0.3509 0.0378 +26734TIP3 OH235593 1.088 4.578 20.733 -0.0361 -0.1515 -0.3304 +26734TIP3 H135594 1.084 4.487 20.705 -0.5789 -0.1748 -0.1977 +26734TIP3 H235595 1.057 4.628 20.658 -1.2409 -0.1954 0.1120 +26735TIP3 OH235596 5.086 3.180 21.607 0.4133 0.1648 -0.2485 +26735TIP3 H135597 5.077 3.123 21.683 0.8397 2.2856 1.5041 +26735TIP3 H235598 4.996 3.203 21.583 0.3123 1.1175 0.9735 +26736TIP3 OH235599 4.376 10.257 21.255 0.6116 0.3497 -0.0988 +26736TIP3 H135600 4.389 10.164 21.271 -0.9213 0.0440 -0.4166 +26736TIP3 H235601 4.447 10.300 21.301 -0.9163 -0.7419 3.6559 +26737TIP3 OH235602 7.079 4.281 0.122 0.0595 0.3209 0.0397 +26737TIP3 H135603 7.134 4.337 0.177 -0.6424 0.9687 0.0973 +26737TIP3 H235604 6.995 4.327 0.117 0.0003 0.1191 -1.3112 +26738TIP3 OH235605 0.149 3.493 0.421 0.1515 -0.6405 0.5548 +26738TIP3 H135606 0.207 3.551 0.470 0.6783 -0.9739 0.3306 +26738TIP3 H235607 0.065 3.540 0.418 -0.4169 -1.3394 3.2283 +26739TIP3 OH235608 1.464 2.578 23.152 -0.3857 0.0416 -0.1029 +26739TIP3 H135609 1.517 2.626 23.089 1.3611 -1.0420 0.4717 +26739TIP3 H235610 1.389 2.546 23.102 1.0187 -0.8989 -1.6918 +26740TIP3 OH235611 1.607 4.575 20.272 -0.3510 0.3785 0.3180 +26740TIP3 H135612 1.639 4.627 20.346 0.5312 -0.2392 0.3848 +26740TIP3 H235613 1.595 4.487 20.309 -2.1573 0.5807 0.2949 +26741TIP3 OH235614 3.844 9.687 0.079 -0.4679 -0.2023 -0.1923 +26741TIP3 H135615 3.881 9.612 0.032 -0.3644 -0.5854 0.4907 +26741TIP3 H235616 3.768 9.651 0.125 -0.7010 0.2220 -0.2414 +26742TIP3 OH235617 10.607 5.359 0.558 -0.0208 -0.3926 0.4126 +26742TIP3 H135618 10.556 5.278 0.548 -1.6429 0.6739 -0.4377 +26742TIP3 H235619 10.663 5.361 0.480 0.5425 -1.0352 0.7939 +26743TIP3 OH235620 1.756 10.749 23.182 0.0769 0.2480 0.1488 +26743TIP3 H135621 1.782 10.754 23.274 -3.6112 1.7545 1.3125 +26743TIP3 H235622 1.699 10.671 23.178 0.6930 -0.1641 -1.0457 +26744TIP3 OH235623 7.636 11.370 0.041 -0.3382 -0.2427 -0.4070 +26744TIP3 H135624 7.680 11.451 0.016 -1.1180 0.3811 0.2030 +26744TIP3 H235625 7.593 11.340 -0.040 0.8625 -0.6709 -0.9195 +26745TIP3 OH235626 11.014 7.950 21.557 -0.5385 -0.4595 -0.3214 +26745TIP3 H135627 11.004 8.044 21.545 4.6876 0.8076 2.4327 +26745TIP3 H235628 11.055 7.920 21.477 0.1126 0.1503 -0.2218 +26746TIP3 OH235629 9.201 7.361 22.972 -0.0456 0.0676 0.5502 +26746TIP3 H135630 9.125 7.400 22.928 0.8444 1.2277 0.0104 +26746TIP3 H235631 9.277 7.401 22.931 0.9595 -2.3355 -0.1264 +26747TIP3 OH235632 5.864 7.621 13.600 -0.1167 0.5150 -0.3919 +26747TIP3 H135633 5.876 7.693 13.538 -1.6823 0.2118 -1.1133 +26747TIP3 H235634 5.808 7.559 13.554 -1.3464 0.2770 1.3166 +26748TIP3 OH235635 10.351 7.764 20.759 0.2080 0.1300 0.2264 +26748TIP3 H135636 10.445 7.749 20.771 0.2544 0.1229 -0.1331 +26748TIP3 H235637 10.312 7.677 20.773 0.1223 0.3532 1.5720 +26749TIP3 OH235638 2.575 8.712 20.636 0.6218 0.0926 -0.1980 +26749TIP3 H135639 2.550 8.642 20.576 -3.3191 2.4525 -1.7203 +26749TIP3 H235640 2.646 8.759 20.590 1.1060 -1.0130 -0.6038 +26750TIP3 OH235641 5.053 3.722 3.138 -0.4056 0.2508 -0.4198 +26750TIP3 H135642 4.958 3.713 3.140 -0.4875 1.0955 -0.0018 +26750TIP3 H235643 5.086 3.633 3.150 -1.1312 -0.2629 -1.9221 +26751TIP3 OH235644 1.545 2.300 21.692 -0.0099 0.1604 -0.1721 +26751TIP3 H135645 1.499 2.318 21.775 -0.3046 4.1508 -0.9859 +26751TIP3 H235646 1.630 2.343 21.703 2.3462 -4.0433 -0.0496 +26752TIP3 OH235647 6.415 9.006 22.945 -0.2325 0.1924 -0.0086 +26752TIP3 H135648 6.324 8.980 22.959 -0.6416 0.3367 -2.0909 +26752TIP3 H235649 6.415 9.051 22.860 1.6889 0.6786 0.1963 +26753TIP3 OH235650 1.796 6.048 22.943 0.6870 0.2452 0.4566 +26753TIP3 H135651 1.842 6.002 23.013 0.1488 0.8766 1.2462 +26753TIP3 H235652 1.842 6.133 22.937 -0.6948 1.1196 1.6544 +26754TIP3 OH235653 10.041 1.962 23.156 -0.2899 -0.2453 -0.3035 +26754TIP3 H135654 10.124 1.999 23.124 -0.0504 -1.7223 -1.4727 +26754TIP3 H235655 10.023 2.011 23.237 2.0671 -0.3336 0.3434 +26755TIP3 OH235656 0.813 5.772 3.643 -0.5727 0.2462 -0.3936 +26755TIP3 H135657 0.891 5.794 3.592 0.9636 -1.2307 1.1857 +26755TIP3 H235658 0.813 5.835 3.715 -1.0909 0.5009 -0.6117 +26756TIP3 OH235659 10.727 10.605 2.544 -0.4464 0.2096 -0.2698 +26756TIP3 H135660 10.715 10.700 2.552 -0.6525 0.1079 0.7166 +26756TIP3 H235661 10.753 10.592 2.453 -0.5501 1.2003 -0.4518 +26757TIP3 OH235662 9.504 0.491 2.578 -0.4978 -0.3598 -0.3184 +26757TIP3 H135663 9.432 0.512 2.519 -2.0351 -0.3921 1.4402 +26757TIP3 H235664 9.541 0.575 2.604 0.1336 -0.3443 -1.2389 +26758TIP3 OH235665 1.952 5.082 20.720 0.0650 0.4325 0.9790 +26758TIP3 H135666 1.936 5.018 20.789 -0.0034 1.9786 2.4488 +26758TIP3 H235667 2.045 5.105 20.730 0.2936 0.0313 -0.0401 +26759TIP3 OH235668 1.081 8.199 0.530 -0.0141 0.7893 0.2421 +26759TIP3 H135669 1.021 8.224 0.600 1.0486 -0.4038 1.6586 +26759TIP3 H235670 1.090 8.278 0.476 -1.7642 1.3826 0.7679 +26760TIP3 OH235671 3.805 10.750 21.024 0.1289 0.1428 0.0473 +26760TIP3 H135672 3.792 10.665 21.065 0.0000 -1.0707 -2.3083 +26760TIP3 H235673 3.722 10.768 20.979 0.2820 1.3572 0.2087 +26761TIP3 OH235674 3.659 11.310 2.867 -1.0794 -0.0910 0.1260 +26761TIP3 H135675 3.584 11.315 2.926 -1.8456 -1.5245 -0.6632 +26761TIP3 H235676 3.650 11.386 2.810 -1.7667 -0.0854 0.2324 +26762TIP3 OH235677 7.426 2.407 2.194 0.5007 0.4433 -0.6979 +26762TIP3 H135678 7.491 2.445 2.254 1.1924 -1.7909 0.0425 +26762TIP3 H235679 7.344 2.453 2.216 0.7309 -0.2125 1.9687 +26763TIP3 OH235680 0.365 10.084 4.173 0.5586 0.6062 -0.3892 +26763TIP3 H135681 0.293 10.097 4.234 2.8372 1.3979 2.3171 +26763TIP3 H235682 0.345 10.001 4.131 -1.9723 0.8654 0.1063 +26764TIP3 OH235683 5.143 4.205 6.110 0.6761 -0.3357 0.2420 +26764TIP3 H135684 5.127 4.138 6.043 -0.9163 -1.7108 1.9030 +26764TIP3 H235685 5.214 4.258 6.074 -0.5121 -0.5898 -2.8365 +26765TIP3 OH235686 8.893 10.037 21.875 -0.5833 -0.2524 0.2102 +26765TIP3 H135687 8.829 9.983 21.828 -0.4958 -0.3373 0.1850 +26765TIP3 H235688 8.841 10.099 21.925 -0.6672 0.3911 -0.6579 +26766TIP3 OH235689 1.285 2.550 20.032 -0.7759 -0.0199 0.2941 +26766TIP3 H135690 1.318 2.640 20.029 0.8733 -0.5656 0.7487 +26766TIP3 H235691 1.227 2.549 20.108 1.6767 -0.0421 2.3180 +26767TIP3 OH235692 3.755 2.603 3.677 -0.1031 -0.1250 -0.2753 +26767TIP3 H135693 3.732 2.623 3.587 -0.3128 1.1256 0.0317 +26767TIP3 H235694 3.673 2.613 3.726 0.4577 1.6472 0.4045 +26768TIP3 OH235695 4.229 0.358 21.100 -0.1185 -0.5125 0.3632 +26768TIP3 H135696 4.243 0.299 21.025 -0.0189 -0.3857 0.2831 +26768TIP3 H235697 4.255 0.306 21.176 -0.5722 -0.7718 0.3482 +26769TIP3 OH235698 0.767 0.108 22.372 -0.6421 0.1231 -0.3051 +26769TIP3 H135699 0.748 0.191 22.415 1.7609 0.7984 -0.3602 +26769TIP3 H235700 0.756 0.125 22.279 1.8697 1.1202 -0.5096 +26770TIP3 OH235701 4.671 7.067 19.929 -0.7217 0.2215 0.3600 +26770TIP3 H135702 4.583 7.105 19.927 -0.2675 1.2618 -0.7913 +26770TIP3 H235703 4.703 7.084 20.017 -1.4903 0.2470 0.6412 +26771TIP3 OH235704 8.503 3.072 21.045 -0.8318 0.2762 0.4355 +26771TIP3 H135705 8.554 2.994 21.024 -0.7777 0.5331 -0.4166 +26771TIP3 H235706 8.539 3.103 21.129 0.4317 0.4759 -0.1620 +26772TIP3 OH235707 6.468 2.523 2.054 0.6527 0.0901 -0.3932 +26772TIP3 H135708 6.410 2.562 2.120 1.8489 0.4373 0.4828 +26772TIP3 H235709 6.470 2.430 2.076 -0.7333 -0.1994 -1.3524 +26773TIP3 OH235710 10.292 6.724 19.648 -0.1226 -0.4869 -0.2642 +26773TIP3 H135711 10.380 6.710 19.611 0.8556 0.6789 1.4732 +26773TIP3 H235712 10.256 6.636 19.658 -0.2864 -0.9132 -3.4159 +26774TIP3 OH235713 9.942 1.616 20.026 0.0684 0.3523 -0.3904 +26774TIP3 H135714 9.910 1.582 19.942 0.0436 1.6441 -0.9415 +26774TIP3 H235715 10.028 1.575 20.037 -0.3132 -0.5303 -0.5899 +26775TIP3 OH235716 1.048 7.872 2.947 -0.2566 0.2022 0.0055 +26775TIP3 H135717 1.109 7.932 2.905 -2.0490 2.2241 0.0927 +26775TIP3 H235718 1.044 7.901 3.038 -0.1173 -0.9729 0.4063 +26776TIP3 OH235719 11.108 9.849 1.853 0.3415 -0.9967 0.7653 +26776TIP3 H135720 11.194 9.889 1.844 -0.9653 2.4008 1.9216 +26776TIP3 H235721 11.062 9.874 1.773 -1.3926 2.6058 2.6627 +26777TIP3 OH235722 10.496 4.055 3.159 0.0485 -0.0389 -0.1151 +26777TIP3 H135723 10.536 3.998 3.093 0.6272 -0.1931 0.3636 +26777TIP3 H235724 10.417 4.008 3.186 0.7425 -0.8260 0.5814 +26778TIP3 OH235725 9.745 7.624 22.340 0.2086 0.2180 -0.6975 +26778TIP3 H135726 9.831 7.660 22.320 -0.3103 1.0398 -1.5343 +26778TIP3 H235727 9.762 7.535 22.369 1.2929 0.1691 -1.4433 +26779TIP3 OH235728 4.655 8.613 0.358 0.1641 0.0278 0.2271 +26779TIP3 H135729 4.596 8.539 0.367 -2.2599 1.9406 1.1495 +26779TIP3 H235730 4.652 8.636 0.265 -1.3280 0.6330 0.3938 +26780TIP3 OH235731 5.518 3.764 20.116 0.4126 0.3572 0.2467 +26780TIP3 H135732 5.437 3.730 20.155 -0.1987 0.2028 -1.0754 +26780TIP3 H235733 5.570 3.794 20.190 -0.8539 0.4446 1.1376 +26781TIP3 OH235734 8.843 4.837 0.214 -0.2766 -0.0403 0.2926 +26781TIP3 H135735 8.774 4.780 0.180 -0.2186 -1.0668 1.7804 +26781TIP3 H235736 8.921 4.812 0.166 -0.8619 1.0444 -1.3223 +26782TIP3 OH235737 4.762 9.931 21.574 0.7057 0.4633 -0.0373 +26782TIP3 H135738 4.677 9.959 21.609 0.7657 1.0893 -0.3703 +26782TIP3 H235739 4.742 9.854 21.521 0.3972 0.3939 0.1791 +26783TIP3 OH235740 5.561 9.553 18.463 0.1661 0.0061 -0.2831 +26783TIP3 H135741 5.501 9.507 18.404 -0.0653 -0.9464 0.6816 +26783TIP3 H235742 5.508 9.622 18.503 0.5243 1.2102 -1.7566 +26784TIP3 OH235743 4.214 1.778 1.946 -0.5407 0.1253 0.0801 +26784TIP3 H135744 4.294 1.726 1.938 -1.0631 -0.6145 -0.5410 +26784TIP3 H235745 4.196 1.808 1.857 -0.8841 0.3978 0.2395 +26785TIP3 OH235746 8.068 7.293 2.287 0.6145 -0.6293 0.3674 +26785TIP3 H135747 8.114 7.375 2.305 0.2532 -0.5680 1.0405 +26785TIP3 H235748 8.137 7.227 2.287 0.7924 -0.4464 0.6945 +26786TIP3 OH235749 11.000 4.131 22.508 -0.1863 0.2076 -0.3477 +26786TIP3 H135750 11.076 4.189 22.502 -0.5676 0.7175 -0.3337 +26786TIP3 H235751 11.026 4.064 22.571 0.7786 -0.4538 -1.4218 +26787TIP3 OH235752 2.990 1.641 1.136 -0.5136 0.4317 0.1311 +26787TIP3 H135753 3.055 1.599 1.079 -0.7150 1.9633 -1.2831 +26787TIP3 H235754 2.995 1.591 1.218 2.2161 0.3025 -0.0288 +26788TIP3 OH235755 7.477 7.824 20.792 0.3337 0.0776 -0.3979 +26788TIP3 H135756 7.392 7.786 20.766 1.7013 -1.2627 -3.3553 +26788TIP3 H235757 7.494 7.892 20.727 0.2979 2.3839 1.8662 +26789TIP3 OH235758 8.581 1.794 0.157 0.2698 0.3089 0.0225 +26789TIP3 H135759 8.497 1.839 0.164 -0.4979 -0.8455 -1.3097 +26789TIP3 H235760 8.627 1.837 0.085 0.2060 -0.0178 -0.2122 +26790TIP3 OH235761 3.636 3.342 2.946 0.2553 0.3282 0.1393 +26790TIP3 H135762 3.579 3.286 2.894 0.2845 0.6957 -0.2869 +26790TIP3 H235763 3.716 3.291 2.957 1.2900 1.2636 -2.4116 +26791TIP3 OH235764 2.956 9.231 21.178 -0.3928 -0.1221 0.2374 +26791TIP3 H135765 2.862 9.227 21.193 -0.4868 0.9939 0.0151 +26791TIP3 H235766 2.995 9.212 21.263 -0.8467 1.4198 0.8139 +26792TIP3 OH235767 1.347 7.816 4.219 -0.5452 0.2086 -0.0167 +26792TIP3 H135768 1.270 7.773 4.257 -1.6328 0.6161 -1.6599 +26792TIP3 H235769 1.312 7.890 4.170 1.0517 1.2884 0.4025 +26793TIP3 OH235770 11.337 10.340 3.654 -0.2380 0.2082 -0.0210 +26793TIP3 H135771 11.351 10.248 3.630 3.6540 0.4407 0.6629 +26793TIP3 H235772 11.389 10.352 3.734 -0.2204 3.0980 -0.3676 +26794TIP3 OH235773 6.934 10.762 2.830 -0.4817 -0.1942 0.2238 +26794TIP3 H135774 6.889 10.685 2.865 -0.3116 -0.8506 -0.9268 +26794TIP3 H235775 6.998 10.726 2.768 -0.6172 0.8811 -0.5765 +26795TIP3 OH235776 10.090 10.591 20.642 0.3935 0.6907 0.1698 +26795TIP3 H135777 10.183 10.614 20.635 0.2051 1.6009 0.5000 +26795TIP3 H235778 10.080 10.555 20.730 0.3563 0.9794 0.2843 +26796TIP3 OH235779 0.577 4.906 20.327 -0.3024 0.4490 -0.3818 +26796TIP3 H135780 0.612 4.994 20.332 -1.3876 0.8580 0.4598 +26796TIP3 H235781 0.510 4.910 20.260 0.3850 -0.0252 -1.1179 +26797TIP3 OH235782 8.029 2.862 0.183 -0.4590 -0.4860 0.4591 +26797TIP3 H135783 8.034 2.799 0.112 0.1519 -0.6742 0.6636 +26797TIP3 H235784 8.088 2.828 0.250 -0.8949 -0.2252 0.9897 +26798TIP3 OH235785 0.858 3.599 1.913 -0.1792 0.1848 0.2991 +26798TIP3 H135786 0.771 3.623 1.945 -0.2400 -0.7872 0.9125 +26798TIP3 H235787 0.910 3.587 1.993 0.7972 1.6818 -0.0727 +26799TIP3 OH235788 4.417 4.302 3.150 0.0569 -0.2059 -0.0089 +26799TIP3 H135789 4.491 4.316 3.091 -0.0796 0.3053 -0.0667 +26799TIP3 H235790 4.341 4.338 3.103 -0.0411 0.2648 0.5000 +26800TIP3 OH235791 6.578 5.066 0.408 0.2870 -0.9139 -0.5414 +26800TIP3 H135792 6.609 5.076 0.498 -2.0359 -1.1923 0.3381 +26800TIP3 H235793 6.624 5.136 0.360 2.5427 -1.5511 0.5277 +26801TIP3 OH235794 11.296 10.737 3.356 0.2088 -0.2903 0.1369 +26801TIP3 H135795 11.228 10.676 3.329 -1.6519 1.6918 0.1123 +26801TIP3 H235796 11.317 10.712 3.446 1.3415 -2.4814 -0.6614 +26802TIP3 OH235797 9.254 10.707 4.050 -0.2581 0.0454 -0.6515 +26802TIP3 H135798 9.271 10.617 4.022 -1.8895 0.3206 -2.8085 +26802TIP3 H235799 9.325 10.758 4.010 -0.1822 -0.1072 -0.7127 +26803TIP3 OH235800 0.395 6.992 23.341 -0.5025 0.6204 0.4516 +26803TIP3 H135801 0.400 6.898 23.354 0.0476 0.4795 -0.6387 +26803TIP3 H235802 0.321 7.004 23.281 -0.8578 0.9335 0.9409 +26804TIP3 OH235803 0.991 2.977 21.097 -0.2799 -0.3065 -0.0726 +26804TIP3 H135804 0.964 3.041 21.163 2.1478 0.3168 0.4190 +26804TIP3 H235805 1.041 2.912 21.146 -1.2775 -1.7228 -0.8343 +26805TIP3 OH235806 3.385 3.374 2.511 0.3653 0.8083 0.0020 +26805TIP3 H135807 3.347 3.291 2.540 1.4573 0.4775 0.5308 +26805TIP3 H235808 3.314 3.437 2.519 -0.0422 0.2362 1.1039 +26806TIP3 OH235809 7.367 2.456 0.418 -0.0247 -0.4060 -0.2557 +26806TIP3 H135810 7.440 2.430 0.475 -0.1279 0.4975 0.3011 +26806TIP3 H235811 7.341 2.375 0.374 0.3729 -1.0209 0.6184 +26807TIP3 OH235812 2.717 1.317 0.035 0.4831 -0.0285 0.2398 +26807TIP3 H135813 2.725 1.390 -0.027 1.1045 -1.1913 -1.1214 +26807TIP3 H235814 2.806 1.305 0.069 0.7142 -1.0234 -0.6411 +26808TIP3 OH235815 11.482 4.174 21.145 -0.1036 0.1171 0.1514 +26808TIP3 H135816 11.431 4.175 21.064 2.2750 1.2529 -1.4390 +26808TIP3 H235817 11.527 4.090 21.143 0.4342 0.4069 -0.0315 +26809TIP3 OH235818 4.973 5.983 2.122 -0.4405 0.0289 0.2710 +26809TIP3 H135819 5.033 5.959 2.052 1.2138 0.0308 1.6273 +26809TIP3 H235820 4.890 5.943 2.096 0.8847 -2.6996 -0.1793 +26810TIP3 OH235821 3.214 11.421 0.714 -0.5321 0.2066 -0.2022 +26810TIP3 H135822 3.256 11.373 0.786 0.3448 1.4917 0.1831 +26810TIP3 H235823 3.150 11.477 0.758 0.4068 1.4211 -0.3259 +26811TIP3 OH235824 4.116 11.291 23.342 0.3765 -0.1942 -0.2579 +26811TIP3 H135825 4.109 11.226 23.413 0.3698 -1.8834 -1.7239 +26811TIP3 H235826 4.181 11.353 23.373 -0.6805 -0.0282 1.8410 +26812TIP3 OH235827 9.331 6.205 23.498 0.1612 -0.1895 -0.2882 +26812TIP3 H135828 9.371 6.182 23.582 1.2103 0.1852 -0.6753 +26812TIP3 H235829 9.281 6.126 23.473 2.1397 -1.4029 -0.6604 +26813TIP3 OH235830 5.983 2.069 0.014 -0.3215 0.2014 -0.6534 +26813TIP3 H135831 5.903 2.056 0.065 -0.2073 4.0787 0.8415 +26813TIP3 H235832 6.050 2.092 0.079 0.9404 1.0726 -2.1843 +26814TIP3 OH235833 7.596 9.164 2.578 0.1081 -0.0875 0.0151 +26814TIP3 H135834 7.640 9.098 2.633 -0.0753 1.0713 1.6492 +26814TIP3 H235835 7.616 9.138 2.488 -0.4670 -2.7042 0.5544 +26815TIP3 OH235836 0.140 9.736 20.343 0.1758 0.1220 -0.0725 +26815TIP3 H135837 0.225 9.721 20.385 -0.1220 -0.0886 0.4640 +26815TIP3 H235838 0.133 9.831 20.335 0.0910 0.1791 0.6578 +26816TIP3 OH235839 8.275 10.254 3.180 -0.4054 -0.6242 0.0554 +26816TIP3 H135840 8.307 10.301 3.257 1.9052 0.1029 -1.2617 +26816TIP3 H235841 8.270 10.320 3.111 -1.5933 -1.4397 -0.6925 +26817TIP3 OH235842 7.077 3.807 2.728 -0.3519 0.0039 -0.7106 +26817TIP3 H135843 7.034 3.726 2.755 1.7685 -2.1297 -3.2230 +26817TIP3 H235844 7.146 3.821 2.792 -1.8884 0.9730 0.8062 +26818TIP3 OH235845 1.054 10.003 1.829 0.3387 0.3406 0.6148 +26818TIP3 H135846 1.090 9.930 1.880 0.2669 -0.9224 -1.0499 +26818TIP3 H235847 1.105 10.002 1.748 0.2734 2.1194 0.5267 +26819TIP3 OH235848 5.582 7.486 3.103 0.0014 0.2316 -0.4906 +26819TIP3 H135849 5.602 7.424 3.174 -1.1505 -0.5613 -0.8432 +26819TIP3 H235850 5.631 7.565 3.127 1.8580 -0.9363 -0.2621 +26820TIP3 OH235851 5.267 3.900 1.086 0.0933 -0.2931 0.1469 +26820TIP3 H135852 5.350 3.856 1.103 1.6432 2.4577 0.2664 +26820TIP3 H235853 5.271 3.924 0.993 -0.3148 0.3581 0.2883 +26821TIP3 OH235854 1.984 8.926 23.305 0.8057 0.4670 0.1588 +26821TIP3 H135855 1.901 8.968 23.282 0.1413 -0.5628 0.5956 +26821TIP3 H235856 1.979 8.840 23.264 1.2860 0.0753 0.9024 +26822TIP3 OH235857 0.065 3.795 21.853 0.1863 0.7775 -0.2167 +26822TIP3 H135858 0.063 3.829 21.942 -1.0133 1.0190 -0.3230 +26822TIP3 H235859 0.158 3.794 21.829 0.6863 -0.6413 1.5394 +26823TIP3 OH235860 0.573 4.112 23.186 -0.3653 -0.6566 0.0784 +26823TIP3 H135861 0.509 4.171 23.225 -0.7976 -1.0385 -0.0306 +26823TIP3 H235862 0.521 4.035 23.161 0.4206 -1.7349 1.5942 +26824TIP3 OH235863 6.347 10.667 22.920 0.0293 -0.6601 -0.2058 +26824TIP3 H135864 6.432 10.640 22.884 0.0364 0.1899 -0.8646 +26824TIP3 H235865 6.335 10.757 22.888 -0.7476 -0.4836 0.5516 +26825TIP3 OH235866 4.773 10.658 23.383 0.0508 0.4805 -0.2694 +26825TIP3 H135867 4.783 10.574 23.428 -1.1668 0.7431 0.5240 +26825TIP3 H235868 4.849 10.663 23.325 -0.2342 -1.4961 -0.8770 +26826TIP3 OH235869 5.395 10.774 20.872 0.1993 0.4364 0.5217 +26826TIP3 H135870 5.411 10.771 20.777 0.1331 1.8304 0.4516 +26826TIP3 H235871 5.422 10.687 20.903 0.3393 -0.0016 -0.7492 +26827TIP3 OH235872 7.912 1.773 2.701 0.0978 -0.5581 -0.3306 +26827TIP3 H135873 7.933 1.787 2.609 2.3204 -2.3097 -0.1795 +26827TIP3 H235874 7.987 1.809 2.749 -1.5923 1.4834 0.9387 +26828TIP3 OH235875 2.968 11.196 2.496 0.1254 0.0639 0.1149 +26828TIP3 H135876 2.993 11.131 2.561 1.2883 0.6010 0.2305 +26828TIP3 H235877 2.974 11.149 2.412 -1.8809 -0.7733 0.3934 +26829TIP3 OH235878 1.965 3.451 19.963 -0.6298 0.6678 0.1357 +26829TIP3 H135879 1.975 3.356 19.974 1.3157 0.8732 0.6172 +26829TIP3 H235880 2.055 3.483 19.959 -1.2294 2.2875 -2.2067 +26830TIP3 OH235881 11.654 7.877 20.290 -0.5087 0.1472 -0.2952 +26830TIP3 H135882 11.581 7.939 20.297 -0.9346 -0.2931 -0.7350 +26830TIP3 H235883 11.632 7.824 20.213 0.7416 0.6132 -0.9911 +26831TIP3 OH235884 9.053 1.151 22.321 -0.3719 0.0945 0.2322 +26831TIP3 H135885 8.967 1.109 22.322 -0.1908 -0.2800 0.8247 +26831TIP3 H235886 9.096 1.117 22.242 -0.1002 -1.1186 0.8766 +26832TIP3 OH235887 0.542 10.888 23.270 -0.4859 -0.6353 0.1430 +26832TIP3 H135888 0.614 10.941 23.303 -2.0833 1.4521 0.4299 +26832TIP3 H235889 0.574 10.855 23.185 -0.4080 3.2321 -1.5167 +26833TIP3 OH235890 4.957 1.346 0.958 0.0769 0.0940 0.7048 +26833TIP3 H135891 4.873 1.302 0.964 0.1523 -0.0401 0.7816 +26833TIP3 H235892 5.002 1.324 1.040 0.4760 -0.4384 0.3523 +26834TIP3 OH235893 8.860 0.671 0.152 0.2476 0.1670 -0.3756 +26834TIP3 H135894 8.800 0.726 0.203 -1.8382 -0.0007 -2.4739 +26834TIP3 H235895 8.925 0.733 0.117 0.7490 0.5133 1.1085 +26835TIP3 OH235896 1.376 1.967 0.882 0.1034 0.3049 0.1381 +26835TIP3 H135897 1.390 2.021 0.805 -1.9791 -0.3915 -0.8009 +26835TIP3 H235898 1.281 1.955 0.887 0.3235 -1.4572 1.5581 +26836TIP3 OH235899 1.344 3.288 3.279 -0.0861 0.2054 0.3801 +26836TIP3 H135900 1.384 3.288 3.192 -0.5975 1.9448 0.1112 +26836TIP3 H235901 1.388 3.217 3.326 0.6176 -0.3711 -1.0991 +26837TIP3 OH235902 5.791 1.758 21.908 -0.4162 0.1478 -0.0439 +26837TIP3 H135903 5.722 1.694 21.925 -0.4594 0.2023 -0.0127 +26837TIP3 H235904 5.864 1.706 21.875 -0.5532 0.1153 -0.3007 +26838TIP3 OH235905 4.946 4.115 21.425 0.8946 -0.9620 -0.1288 +26838TIP3 H135906 4.934 4.198 21.378 2.5308 0.0625 1.1339 +26838TIP3 H235907 4.953 4.141 21.517 1.8099 -2.4676 0.2592 +26839TIP3 OH235908 9.608 1.190 0.553 0.4047 0.0138 0.4809 +26839TIP3 H135909 9.674 1.121 0.557 -0.8654 -1.3071 -0.4233 +26839TIP3 H235910 9.626 1.245 0.630 0.8877 -1.8446 1.7631 +26840TIP3 OH235911 0.075 7.153 22.197 -0.5821 0.1304 -0.1773 +26840TIP3 H135912 0.093 7.247 22.189 -2.0929 0.4300 -0.5421 +26840TIP3 H235913 0.098 7.117 22.111 -0.8226 0.3316 -0.3288 +26841TIP3 OH235914 11.427 2.360 1.741 -0.2629 0.9282 -1.0309 +26841TIP3 H135915 11.391 2.271 1.738 1.1482 0.3381 -2.2459 +26841TIP3 H235916 11.399 2.400 1.659 1.2583 0.6515 -1.7355 +26842TIP3 OH235917 9.422 7.898 2.031 -0.1551 -0.2186 -0.2421 +26842TIP3 H135918 9.492 7.937 2.083 -0.5187 0.8243 -0.5046 +26842TIP3 H235919 9.411 7.958 1.957 -1.2931 -0.3930 -0.2282 +26843TIP3 OH235920 1.804 8.048 0.118 -0.1492 -0.2628 0.6297 +26843TIP3 H135921 1.710 8.061 0.130 -0.2720 0.1295 -0.6345 +26843TIP3 H235922 1.816 8.044 0.024 1.3299 1.5161 0.6822 +26844TIP3 OH235923 11.490 9.596 1.482 -0.2203 0.1723 -0.2051 +26844TIP3 H135924 11.413 9.576 1.535 -0.0056 0.6358 0.2889 +26844TIP3 H235925 11.521 9.680 1.515 0.3230 0.1347 -0.6021 +26845TIP3 OH235926 1.460 9.792 21.912 -0.4878 -0.3945 0.2882 +26845TIP3 H135927 1.388 9.847 21.884 -0.7547 -1.5123 -1.3720 +26845TIP3 H235928 1.424 9.738 21.982 -0.7126 0.3089 0.7219 +26846TIP3 OH235929 2.331 5.970 1.654 -0.0439 0.0384 0.6897 +26846TIP3 H135930 2.309 5.877 1.660 1.1581 -0.2899 0.2452 +26846TIP3 H235931 2.255 6.014 1.691 -0.2253 -1.1590 1.8239 +26847TIP3 OH235932 6.253 2.888 1.970 0.3587 0.0687 0.1183 +26847TIP3 H135933 6.310 2.959 2.000 1.9129 -1.0266 -0.1031 +26847TIP3 H235934 6.254 2.895 1.874 0.1350 0.0411 0.1148 +26848TIP3 OH235935 7.029 9.090 1.669 -0.2106 -0.5626 -0.1050 +26848TIP3 H135936 7.123 9.106 1.657 -0.2226 -1.7813 -2.6333 +26848TIP3 H235937 7.024 9.010 1.721 0.2992 -1.9551 -2.0735 +26849TIP3 OH235938 3.225 10.174 21.991 -0.2632 -0.0493 0.2294 +26849TIP3 H135939 3.241 10.096 21.939 1.1170 1.2207 -1.3977 +26849TIP3 H235940 3.171 10.230 21.935 0.9693 1.2156 0.2326 +26850TIP3 OH235941 5.111 4.198 19.454 -0.5288 -0.7049 0.4498 +26850TIP3 H135942 5.087 4.118 19.407 2.2120 -2.5232 1.8960 +26850TIP3 H235943 5.189 4.230 19.408 -0.5052 0.0917 1.0270 +26851TIP3 OH235944 6.513 5.406 21.712 0.6718 0.0934 -0.3851 +26851TIP3 H135945 6.581 5.461 21.751 0.4277 -0.8036 1.4454 +26851TIP3 H235946 6.432 5.457 21.724 0.4678 -0.5296 1.1716 +26852TIP3 OH235947 10.912 10.949 21.415 -0.1672 -0.4533 0.1195 +26852TIP3 H135948 10.963 10.938 21.335 0.7317 -1.9894 0.8570 +26852TIP3 H235949 10.918 10.864 21.459 -2.1149 -0.1977 0.9672 +26853TIP3 OH235950 6.414 10.049 0.752 0.5680 0.5514 0.0465 +26853TIP3 H135951 6.409 9.958 0.726 -0.7462 0.5394 0.2899 +26853TIP3 H235952 6.506 10.072 0.741 0.7223 -0.4980 -1.0046 +26854TIP3 OH235953 4.142 10.916 22.558 0.0757 0.8387 -0.3352 +26854TIP3 H135954 4.144 10.854 22.630 0.4812 0.9188 -0.2764 +26854TIP3 H235955 4.060 10.965 22.570 0.9491 2.0386 1.0833 +26855TIP3 OH235956 1.577 11.283 0.843 0.5988 -0.8483 -0.1995 +26855TIP3 H135957 1.605 11.297 0.933 -1.6250 0.5936 0.3517 +26855TIP3 H235958 1.577 11.188 0.832 -2.1624 -1.2997 2.4690 +26856TIP3 OH235959 1.233 6.981 19.681 -0.0813 0.0768 -0.0399 +26856TIP3 H135960 1.286 7.060 19.693 0.7908 -0.6622 1.0833 +26856TIP3 H235961 1.183 6.998 19.600 0.4736 1.5491 -0.1002 +26857TIP3 OH235962 8.224 0.719 2.077 -0.2569 0.3262 -0.0193 +26857TIP3 H135963 8.192 0.762 1.998 0.4779 0.1167 -0.4385 +26857TIP3 H235964 8.163 0.646 2.091 -0.1136 0.0691 -0.6772 +26858TIP3 OH235965 2.348 4.402 23.383 0.5830 0.1128 -0.6960 +26858TIP3 H135966 2.335 4.329 23.443 -1.8342 0.6701 -0.4554 +26858TIP3 H235967 2.413 4.370 23.320 0.2491 -1.9113 -0.0792 +26859TIP3 OH235968 4.352 4.161 2.394 0.7081 -0.3405 0.2013 +26859TIP3 H135969 4.263 4.126 2.387 0.3128 0.7053 -0.2046 +26859TIP3 H235970 4.378 4.142 2.484 0.1145 -0.7609 0.2909 +26860TIP3 OH235971 10.954 6.807 21.065 -0.7537 -0.4149 0.1228 +26860TIP3 H135972 11.016 6.826 21.135 -0.6115 1.8845 -0.5369 +26860TIP3 H235973 11.004 6.817 20.984 -2.0501 2.4102 -0.4714 +26861TIP3 OH235974 3.628 11.069 23.217 -0.3870 0.3437 -0.5495 +26861TIP3 H135975 3.665 11.131 23.280 0.0257 -1.0458 0.6053 +26861TIP3 H235976 3.543 11.045 23.254 -1.3003 1.4304 -1.8290 +26862TIP3 OH235977 4.016 10.312 0.712 -0.5684 -0.5061 -0.1634 +26862TIP3 H135978 4.071 10.390 0.706 1.2766 -1.6047 1.2701 +26862TIP3 H235979 3.947 10.336 0.774 0.0802 -0.0396 0.3916 +26863TIP3 OH235980 2.153 11.146 21.095 0.2714 0.0778 -0.2870 +26863TIP3 H135981 2.151 11.088 21.019 1.4175 1.9734 -1.8293 +26863TIP3 H235982 2.183 11.230 21.061 1.9165 0.7154 2.4633 +26864TIP3 OH235983 8.731 0.522 -0.029 0.1195 0.6545 -0.2136 +26864TIP3 H135984 8.700 0.445 0.018 -0.2323 0.4614 -0.7566 +26864TIP3 H235985 8.791 0.565 0.032 1.6903 -0.9651 -0.5345 +26865TIP3 OH235986 9.597 8.528 0.152 0.7609 -0.2654 0.0646 +26865TIP3 H135987 9.512 8.484 0.164 -0.5608 1.5873 -1.8382 +26865TIP3 H235988 9.619 8.561 0.239 -2.3503 2.2845 0.0954 +26866TIP3 OH235989 10.542 3.005 21.783 0.7168 -0.1826 0.0219 +26866TIP3 H135990 10.539 3.052 21.700 1.9902 -1.0304 -0.5356 +26866TIP3 H235991 10.542 2.913 21.759 -0.8762 -0.4996 1.0674 +26867TIP3 OH235992 10.836 1.779 21.313 -1.0711 -0.1837 -0.0606 +26867TIP3 H135993 10.742 1.770 21.331 -1.2958 1.9998 0.1212 +26867TIP3 H235994 10.842 1.857 21.258 0.5820 -0.8196 -0.8401 +26868TIP3 OH235995 6.865 5.384 3.252 -0.1299 -0.1278 -0.5365 +26868TIP3 H135996 6.854 5.289 3.250 -2.0676 0.0124 0.7279 +26868TIP3 H235997 6.861 5.406 3.345 1.0670 1.1473 -0.7569 +26869TIP3 OH235998 0.699 5.272 2.144 -0.0138 -0.7435 0.1773 +26869TIP3 H135999 0.636 5.279 2.073 1.0434 -0.3977 -0.7526 +26869TIP3 H236000 0.709 5.177 2.158 -0.4713 -0.8059 0.1022 +26870TIP3 OH236001 10.489 7.568 2.302 0.1056 -0.2445 -0.7415 +26870TIP3 H136002 10.427 7.617 2.354 0.5581 -0.0079 -0.4162 +26870TIP3 H236003 10.508 7.624 2.227 -0.7233 -0.6837 -1.2958 +26871TIP3 OH236004 11.599 2.067 0.933 0.2049 0.2532 0.1160 +26871TIP3 H136005 11.611 2.052 1.027 1.1644 0.1640 -0.0092 +26871TIP3 H236006 11.507 2.046 0.917 -0.2677 1.3597 1.2305 +26872TIP3 OH236007 3.789 8.732 2.063 -0.0057 0.2742 0.3234 +26872TIP3 H136008 3.792 8.699 1.974 -0.3456 -2.4850 1.2397 +26872TIP3 H236009 3.724 8.677 2.107 1.7667 -0.0019 2.8310 +26873TIP3 OH236010 4.050 2.504 1.595 0.1902 -0.1947 -0.0649 +26873TIP3 H136011 4.053 2.550 1.679 2.5064 -0.1981 -0.0828 +26873TIP3 H236012 4.064 2.412 1.617 -0.2803 -0.3388 -0.3659 +26874TIP3 OH236013 7.938 1.064 21.302 -0.6825 -0.0952 -0.3759 +26874TIP3 H136014 7.955 1.053 21.208 -1.6481 -0.5685 -0.5114 +26874TIP3 H236015 7.981 0.989 21.343 0.5975 0.6412 -0.3138 +26875TIP3 OH236016 1.049 10.490 22.152 -0.2081 0.0119 -0.0678 +26875TIP3 H136017 1.015 10.485 22.063 1.8239 -1.5015 -0.8081 +26875TIP3 H236018 1.002 10.422 22.200 2.1469 -2.6560 -1.2922 +26876TIP3 OH236019 11.221 2.267 0.635 -0.5950 0.2990 -0.2336 +26876TIP3 H136020 11.143 2.321 0.635 -2.0348 -1.6799 -0.1513 +26876TIP3 H236021 11.218 2.219 0.718 0.9843 0.5457 0.0033 +26877TIP3 OH236022 6.141 8.447 22.693 0.5804 -0.0774 0.0949 +26877TIP3 H136023 6.188 8.405 22.765 0.9139 -0.3550 -0.2887 +26877TIP3 H236024 6.165 8.540 22.701 1.2852 -0.2339 -0.1733 +26878TIP3 OH236025 3.641 0.308 20.542 -0.2306 0.1678 0.1453 +26878TIP3 H136026 3.670 0.394 20.572 -0.5516 0.8989 -1.5350 +26878TIP3 H236027 3.555 0.296 20.583 0.9293 -0.5841 2.5259 +26879TIP3 OH236028 1.461 1.772 1.847 -0.5948 -0.2574 -0.4721 +26879TIP3 H136029 1.393 1.834 1.820 -0.8800 -0.3690 -0.0205 +26879TIP3 H236030 1.532 1.786 1.785 -0.2770 1.1912 0.1683 +26880TIP3 OH236031 8.530 6.800 2.447 0.2206 0.2371 -0.3090 +26880TIP3 H136032 8.605 6.746 2.470 -0.7338 -0.4928 1.3145 +26880TIP3 H236033 8.556 6.889 2.469 0.5152 -0.0466 0.5133 +26881TIP3 OH236034 10.791 2.788 23.350 0.1420 -0.1480 -0.2701 +26881TIP3 H136035 10.778 2.694 23.348 -1.9395 0.0911 -0.3013 +26881TIP3 H236036 10.877 2.800 23.388 0.7514 -2.0714 -0.9494 +26882TIP3 OH236037 11.575 9.428 0.249 -0.1301 0.4058 0.2937 +26882TIP3 H136038 11.628 9.506 0.266 1.1806 -0.0848 -1.2311 +26882TIP3 H236039 11.636 9.355 0.258 -0.2826 -0.1347 -2.2245 +26883TIP3 OH236040 0.818 3.480 20.576 -0.0650 0.2775 0.5795 +26883TIP3 H136041 0.796 3.411 20.513 0.4762 0.4374 0.2030 +26883TIP3 H236042 0.758 3.551 20.554 -2.9629 -1.1611 3.0841 +26884TIP3 OH236043 2.050 0.608 20.191 0.2369 -0.4025 0.2600 +26884TIP3 H136044 2.063 0.703 20.198 -0.8993 -0.1596 -0.6632 +26884TIP3 H236045 2.009 0.595 20.106 -0.3680 -1.6493 0.7138 +26885TIP3 OH236046 1.395 7.012 1.114 0.4334 0.4223 -0.3087 +26885TIP3 H136047 1.461 6.950 1.084 0.3921 0.4787 -0.5246 +26885TIP3 H236048 1.402 7.086 1.053 1.3011 1.1703 0.6633 +26886TIP3 OH236049 4.235 7.980 1.839 -0.4831 0.0495 -0.0992 +26886TIP3 H136050 4.169 7.913 1.826 -0.4425 0.0201 -0.1539 +26886TIP3 H236051 4.208 8.052 1.782 -1.2188 0.5857 0.8997 +26887TIP3 OH236052 7.690 7.990 1.510 0.4137 -0.4176 -0.3909 +26887TIP3 H136053 7.728 8.077 1.503 -2.5879 0.9281 -1.1993 +26887TIP3 H236054 7.701 7.951 1.423 -0.4786 0.1545 -0.7625 +26888TIP3 OH236055 1.170 0.416 18.846 0.4324 -0.3873 0.6800 +26888TIP3 H136056 1.127 0.441 18.927 0.6518 -0.7940 0.9247 +26888TIP3 H236057 1.114 0.452 18.777 0.1963 -0.1225 1.0071 +26889TIP3 OH236058 11.259 5.336 1.123 0.3238 0.4153 -0.6730 +26889TIP3 H136059 11.179 5.363 1.167 0.3904 1.2500 -1.0575 +26889TIP3 H236060 11.235 5.254 1.078 -0.1694 0.3933 -0.3729 +26890TIP3 OH236061 8.484 9.418 2.861 -0.2170 0.2306 -0.4521 +26890TIP3 H136062 8.486 9.407 2.956 2.6254 -1.5608 -0.6128 +26890TIP3 H236063 8.394 9.396 2.836 -1.4901 2.2621 1.8871 +26891TIP3 OH236064 1.177 11.144 1.766 0.2355 -0.3765 0.3352 +26891TIP3 H136065 1.267 11.169 1.743 1.0425 -2.2440 1.2573 +26891TIP3 H236066 1.184 11.109 1.855 -0.9990 -2.5808 -0.3635 +26892TIP3 OH236067 4.187 1.034 22.721 -0.5101 0.2277 0.5248 +26892TIP3 H136068 4.119 0.981 22.761 -1.0324 0.0762 -0.5433 +26892TIP3 H236069 4.264 0.977 22.718 -1.4942 -1.0864 -2.0707 +26893TIP3 OH236070 5.603 10.433 22.605 0.2317 -0.0091 -0.4725 +26893TIP3 H136071 5.698 10.421 22.599 0.1028 -0.5752 -1.6842 +26893TIP3 H236072 5.567 10.366 22.547 -0.8227 1.5382 -1.6762 +26894TIP3 OH236073 3.496 8.077 2.681 -0.3368 -0.3265 0.4322 +26894TIP3 H136074 3.451 8.157 2.656 -0.7464 -0.7520 -0.2249 +26894TIP3 H236075 3.496 8.079 2.777 -2.0160 -0.4293 0.4710 +26895TIP3 OH236076 3.609 2.029 3.208 0.1099 -1.0708 0.7495 +26895TIP3 H136077 3.666 2.104 3.228 -0.6649 -0.1483 -0.3929 +26895TIP3 H236078 3.667 1.953 3.217 1.2125 -0.2576 0.8049 +26896TIP3 OH236079 0.190 7.516 0.921 -0.2902 -0.5717 -0.4562 +26896TIP3 H136080 0.121 7.570 0.881 -0.9242 -1.5470 -0.7024 +26896TIP3 H236081 0.212 7.562 1.002 -1.3510 -0.3385 -0.2893 +26897TIP3 OH236082 4.771 4.623 3.691 0.4063 -0.1282 -0.0820 +26897TIP3 H136083 4.805 4.711 3.704 0.0495 0.1289 -0.8151 +26897TIP3 H236084 4.676 4.633 3.692 0.3326 -0.7294 1.2325 +26898TIP3 OH236085 4.204 2.929 0.525 -0.2860 0.5476 -0.5865 +26898TIP3 H136086 4.296 2.932 0.500 -0.2571 0.2353 -0.5210 +26898TIP3 H236087 4.156 2.928 0.442 -0.2285 0.6200 -0.6203 +26899TIP3 OH236088 0.447 6.597 19.902 0.3314 0.2515 -0.7753 +26899TIP3 H136089 0.422 6.516 19.946 0.8278 0.2958 -0.4019 +26899TIP3 H236090 0.396 6.665 19.946 0.9732 0.3219 -0.1139 +26900TIP3 OH236091 7.798 9.147 23.169 0.6728 -0.3169 0.1462 +26900TIP3 H136092 7.759 9.129 23.255 1.6644 -1.0386 0.4647 +26900TIP3 H236093 7.729 9.192 23.120 0.4784 1.1760 1.7113 +26901TIP3 OH236094 0.228 8.637 21.728 0.5175 0.4111 0.4327 +26901TIP3 H136095 0.298 8.572 21.721 -0.5506 -0.7370 0.1169 +26901TIP3 H236096 0.151 8.594 21.690 -0.5715 1.3401 1.5026 +26902TIP3 OH236097 0.945 11.139 19.789 0.3537 0.2723 -0.1880 +26902TIP3 H136098 0.900 11.100 19.714 0.2203 -0.6615 0.3548 +26902TIP3 H236099 1.017 11.189 19.751 0.4517 -0.4056 -0.9269 +26903TIP3 OH236100 6.536 11.072 21.504 -0.4883 0.4357 0.4693 +26903TIP3 H136101 6.601 11.062 21.574 0.9357 -1.1365 -0.9853 +26903TIP3 H236102 6.517 11.166 21.503 1.8519 0.9818 0.9082 +26904TIP3 OH236103 9.042 4.944 22.368 0.1460 0.6387 0.2148 +26904TIP3 H136104 9.096 5.015 22.335 1.3053 0.1015 0.9022 +26904TIP3 H236105 9.066 4.935 22.460 -0.8030 0.0926 0.4347 +26905TIP3 OH236106 10.237 9.140 21.806 -0.0057 -0.2600 0.5417 +26905TIP3 H136107 10.166 9.077 21.803 0.0504 -0.3426 0.9531 +26905TIP3 H236108 10.245 9.171 21.715 0.3639 -1.2824 0.2075 +26906TIP3 OH236109 7.882 0.695 2.931 -0.4095 -0.2899 0.4418 +26906TIP3 H136110 7.950 0.762 2.929 -1.3358 0.6644 -0.7286 +26906TIP3 H236111 7.874 0.670 3.023 1.4746 -0.4062 0.6114 +26907TIP3 OH236112 10.692 1.994 3.516 0.1724 0.4287 0.2401 +26907TIP3 H136113 10.780 1.981 3.551 -0.1013 -0.1531 0.7363 +26907TIP3 H236114 10.691 2.084 3.485 1.7834 -0.2936 -2.2284 +26908TIP3 OH236115 0.049 3.206 1.089 0.5696 -0.1171 -0.0510 +26908TIP3 H136116 0.036 3.299 1.110 0.8551 0.2507 -1.3747 +26908TIP3 H236117 0.075 3.166 1.172 2.2861 1.3565 0.1966 +26909TIP3 OH236118 8.860 6.588 0.430 -0.2044 -0.0937 -0.3812 +26909TIP3 H136119 8.863 6.578 0.335 -3.0290 0.1272 -0.5623 +26909TIP3 H236120 8.857 6.499 0.463 0.0326 -0.1578 -0.5286 +26910TIP3 OH236121 7.531 11.138 0.598 -0.3031 0.4585 0.2984 +26910TIP3 H136122 7.602 11.170 0.655 -0.6935 1.2954 0.3289 +26910TIP3 H236123 7.546 11.182 0.514 -0.5880 0.3694 0.2004 +26911TIP3 OH236124 0.155 3.917 0.842 0.3054 -0.6985 -0.0938 +26911TIP3 H136125 0.146 3.936 0.936 0.0236 2.8624 -0.7021 +26911TIP3 H236126 0.086 3.969 0.801 0.2500 -2.3856 -2.3227 +26912TIP3 OH236127 1.197 1.332 1.267 0.5920 0.0020 -0.4419 +26912TIP3 H136128 1.109 1.312 1.235 0.6227 -2.3445 0.7473 +26912TIP3 H236129 1.184 1.366 1.355 0.8374 0.1523 -0.4627 +26913TIP3 OH236130 9.547 8.481 21.482 0.9353 0.3948 0.3833 +26913TIP3 H136131 9.562 8.394 21.444 0.9412 0.9002 -0.8329 +26913TIP3 H236132 9.631 8.526 21.473 0.6455 0.8765 0.0020 +26914TIP3 OH236133 1.015 7.091 0.540 0.3778 0.5284 -0.0101 +26914TIP3 H136134 1.027 7.021 0.475 -1.7694 -0.2197 0.3224 +26914TIP3 H236135 1.018 7.047 0.624 -0.0624 0.9989 0.2562 +26915TIP3 OH236136 3.135 6.792 20.210 -0.3532 0.1783 0.0993 +26915TIP3 H136137 3.188 6.872 20.205 -2.5382 1.7017 -0.2454 +26915TIP3 H236138 3.153 6.757 20.298 1.1102 0.6723 0.0326 +26916TIP3 OH236139 8.800 6.690 21.822 -0.7462 -0.7094 -0.1116 +26916TIP3 H136140 8.795 6.641 21.740 -0.6884 -1.2597 0.2053 +26916TIP3 H236141 8.709 6.693 21.853 -1.0215 0.8556 -0.9574 +26917TIP3 OH236142 10.861 4.007 2.461 0.0834 -0.1705 0.3070 +26917TIP3 H136143 10.900 4.048 2.383 -0.3455 -0.0896 0.1342 +26917TIP3 H236144 10.781 4.058 2.477 0.0744 -0.3072 0.6881 +26918TIP3 OH236145 7.058 8.183 1.088 -0.1334 -0.4573 0.2030 +26918TIP3 H136146 7.141 8.225 1.112 0.2225 -0.9255 -0.1817 +26918TIP3 H236147 7.018 8.243 1.026 -0.0298 -0.2754 0.3115 +26919TIP3 OH236148 11.141 8.741 2.692 0.3608 0.9533 -0.1418 +26919TIP3 H136149 11.093 8.658 2.689 0.0400 1.1173 0.3678 +26919TIP3 H236150 11.098 8.791 2.761 1.0988 1.2089 0.1433 +26920TIP3 OH236151 5.673 2.230 22.372 0.1021 -0.2055 -0.4916 +26920TIP3 H136152 5.732 2.225 22.448 1.1322 -0.5478 -1.2832 +26920TIP3 H236153 5.732 2.235 22.297 -0.8972 1.2200 -1.2185 +26921TIP3 OH236154 3.909 9.995 21.993 0.1715 -0.2358 0.4392 +26921TIP3 H136155 3.958 10.059 21.942 -0.5973 0.7410 0.8878 +26921TIP3 H236156 3.871 9.936 21.928 -0.8269 1.0047 -0.1739 +26922TIP3 OH236157 3.980 6.092 0.472 -0.0287 -0.3618 0.7023 +26922TIP3 H136158 3.892 6.055 0.469 0.0814 -0.6592 1.1503 +26922TIP3 H236159 4.037 6.023 0.436 0.0977 -0.3970 0.9697 +26923TIP3 OH236160 10.552 3.815 22.262 -0.7897 0.1897 -0.4028 +26923TIP3 H136161 10.632 3.772 22.292 0.3100 1.7488 -0.9780 +26923TIP3 H236162 10.481 3.763 22.300 0.5019 -0.5337 1.1475 +26924TIP3 OH236163 1.573 2.546 19.681 -0.2739 -0.9997 -0.1811 +26924TIP3 H136164 1.607 2.509 19.763 1.0231 -0.3666 -0.4161 +26924TIP3 H236165 1.539 2.632 19.706 1.2936 -0.2540 -0.4994 +26925TIP3 OH236166 3.442 8.747 3.192 0.2092 -0.1965 0.5601 +26925TIP3 H136167 3.485 8.816 3.242 -0.2050 -0.1929 0.9221 +26925TIP3 H236168 3.419 8.789 3.109 -1.7409 0.7092 1.4732 +26926TIP3 OH236169 7.659 9.912 23.214 -0.0521 0.1631 -0.1830 +26926TIP3 H136170 7.708 9.887 23.293 -0.3507 2.6978 0.8823 +26926TIP3 H236171 7.567 9.911 23.241 -0.1050 1.8098 -0.2423 +26927TIP3 OH236172 1.551 2.159 3.131 -0.5009 -0.3714 -0.4994 +26927TIP3 H136173 1.585 2.225 3.071 -1.1773 0.2090 -0.2545 +26927TIP3 H236174 1.517 2.208 3.205 -0.3205 -1.0424 0.0407 +26928TIP3 OH236175 11.402 6.113 0.205 -0.2698 0.1872 0.1808 +26928TIP3 H136176 11.338 6.183 0.196 -1.0917 -0.4585 0.8786 +26928TIP3 H236177 11.354 6.033 0.186 1.1193 -0.1130 -2.6282 +26929TIP3 OH236178 9.938 1.652 2.689 -0.2151 -0.2040 -0.2374 +26929TIP3 H136179 9.853 1.628 2.728 -0.7854 1.0347 -0.6736 +26929TIP3 H236180 9.914 1.692 2.605 0.7274 1.4313 0.2559 +26930TIP3 OH236181 7.732 1.045 2.583 -0.4728 -0.2342 -0.3244 +26930TIP3 H136182 7.802 0.979 2.581 0.2846 0.5548 -0.7259 +26930TIP3 H236183 7.677 1.024 2.508 -0.0995 -0.2784 -0.5925 +26931TIP3 OH236184 8.921 7.767 21.105 -0.2648 -0.3055 -0.2684 +26931TIP3 H136185 8.850 7.704 21.114 -0.7138 0.1909 -0.3131 +26931TIP3 H236186 8.895 7.840 21.161 -0.0095 0.0764 -0.6474 +26932TIP3 OH236187 10.867 4.235 2.272 0.1417 0.0094 -0.6968 +26932TIP3 H136188 10.957 4.222 2.303 -0.0058 1.5916 0.5095 +26932TIP3 H236189 10.861 4.329 2.256 -2.0036 0.3696 1.6630 +26933TIP3 OH236190 6.892 7.794 20.586 -0.1761 -0.2918 -0.0482 +26933TIP3 H136191 6.817 7.783 20.644 1.2113 0.5723 2.0777 +26933TIP3 H236192 6.859 7.844 20.511 -1.5622 0.8095 1.2389 +26934TIP3 OH236193 1.424 2.055 1.536 0.1134 -0.4613 0.0059 +26934TIP3 H136194 1.506 2.016 1.566 0.9946 0.2311 -1.4178 +26934TIP3 H236195 1.360 2.032 1.604 1.6979 -0.1486 1.6801 +26935TIP3 OH236196 10.767 7.046 2.756 -0.1412 -0.7761 0.8094 +26935TIP3 H136197 10.835 6.993 2.798 1.0676 -0.7823 -1.0683 +26935TIP3 H236198 10.732 6.990 2.687 -0.7361 -0.0779 0.5313 +26936TIP3 OH236199 9.546 9.813 1.052 -0.1235 -0.0180 -0.0314 +26936TIP3 H136200 9.621 9.852 1.098 -0.1761 -0.3142 0.3081 +26936TIP3 H236201 9.543 9.860 0.969 0.9413 -0.5695 -0.4021 +26937TIP3 OH236202 10.336 8.207 2.821 0.1215 0.1148 0.5007 +26937TIP3 H136203 10.346 8.196 2.726 -0.4966 0.8623 0.3395 +26937TIP3 H236204 10.302 8.122 2.851 0.2785 -0.1132 0.0449 +26938TIP3 OH236205 5.289 4.702 19.371 0.6368 0.4298 0.3363 +26938TIP3 H136206 5.208 4.664 19.406 0.0938 1.1208 -0.1582 +26938TIP3 H236207 5.352 4.630 19.374 -0.6538 -0.8761 -1.6195 +26939TIP3 OH236208 11.257 6.637 1.406 0.0500 0.1739 -0.5344 +26939TIP3 H136209 11.289 6.551 1.432 -0.0877 -0.1093 -1.2569 +26939TIP3 H236210 11.209 6.669 1.482 -0.7597 -0.8300 -0.6003 +26940TIP3 OH236211 6.171 3.906 23.523 0.3629 -0.4833 -0.3062 +26940TIP3 H136212 6.221 3.829 23.496 0.0317 -0.5807 -0.6581 +26940TIP3 H236213 6.092 3.870 23.563 2.1499 -0.4711 3.7541 +26941TIP3 OH236214 5.931 8.267 20.702 -0.6096 0.3864 0.2378 +26941TIP3 H136215 5.849 8.286 20.748 -0.3963 0.3478 0.6339 +26941TIP3 H236216 5.984 8.346 20.714 -0.1462 -0.0314 0.9562 +26942TIP3 OH236217 5.033 9.665 4.229 0.0460 -0.2509 0.4382 +26942TIP3 H136218 4.989 9.639 4.149 2.2025 -0.8760 -0.6310 +26942TIP3 H236219 5.093 9.593 4.248 1.0123 0.7715 1.4707 +26943TIP3 OH236220 5.108 7.648 22.360 -0.2026 -0.2933 -0.5614 +26943TIP3 H136221 5.183 7.670 22.416 0.7943 -2.2676 -1.0549 +26943TIP3 H236222 5.101 7.722 22.300 1.0804 0.1339 -0.2224 +26944TIP3 OH236223 6.143 2.191 1.377 -0.1030 -0.0480 0.3826 +26944TIP3 H136224 6.225 2.208 1.423 -0.6053 2.4931 0.5027 +26944TIP3 H236225 6.075 2.218 1.438 -1.1051 -2.2098 0.3201 +26945TIP3 OH236226 6.601 2.103 1.959 -0.0411 -1.0159 0.0400 +26945TIP3 H136227 6.692 2.127 1.944 -0.3368 -0.7841 -1.6149 +26945TIP3 H236228 6.605 2.017 2.001 0.9376 -0.4681 1.1156 +26946TIP3 OH236229 4.041 0.470 23.170 -0.7059 0.1583 0.1534 +26946TIP3 H136230 3.995 0.553 23.173 -1.1693 -0.1316 2.1153 +26946TIP3 H236231 4.109 0.483 23.104 -1.6477 1.6079 -0.5762 +26947TIP3 OH236232 0.514 11.201 19.429 -0.5593 -0.3919 0.2852 +26947TIP3 H136233 0.426 11.172 19.403 -1.6092 -0.3820 3.4186 +26947TIP3 H236234 0.541 11.138 19.496 1.0754 0.6510 0.6540 +26948TIP3 OH236235 10.740 1.349 1.447 -0.3145 0.3705 -0.1112 +26948TIP3 H136236 10.748 1.342 1.352 -0.5009 1.5542 -0.2308 +26948TIP3 H236237 10.818 1.397 1.474 -0.1812 -0.1021 0.3656 +26949TIP3 OH236238 5.530 4.999 0.074 0.7387 -0.0017 -0.3962 +26949TIP3 H136239 5.491 5.069 0.023 1.9356 0.9209 -0.0954 +26949TIP3 H236240 5.517 4.920 0.022 -2.0934 0.0922 -0.0087 +26950TIP3 OH236241 3.490 7.834 0.445 0.0343 0.3870 -0.2978 +26950TIP3 H136242 3.559 7.876 0.393 2.0396 -1.5590 0.6344 +26950TIP3 H236243 3.495 7.876 0.530 -0.1487 0.4258 -0.3044 +26951TIP3 OH236244 5.068 6.314 20.763 -0.1410 0.1873 0.1717 +26951TIP3 H136245 4.977 6.334 20.786 -0.2186 0.5106 -0.3878 +26951TIP3 H236246 5.106 6.400 20.742 0.2061 0.0175 0.1145 +26952TIP3 OH236247 5.881 5.908 23.570 -0.1616 -0.0230 0.0624 +26952TIP3 H136248 5.874 5.821 23.530 -0.2980 -0.2719 0.6135 +26952TIP3 H236249 5.974 5.918 23.588 -0.3268 -0.7425 1.4631 +26953TIP3 OH236250 2.163 6.068 2.953 -0.4165 0.1727 -0.2532 +26953TIP3 H136251 2.137 6.155 2.923 0.4769 1.5018 2.5253 +26953TIP3 H236252 2.254 6.059 2.925 -0.1543 0.6336 0.4327 +26954TIP3 OH236253 1.944 5.454 3.264 0.1212 -0.1212 0.2833 +26954TIP3 H136254 1.968 5.368 3.230 -0.2721 -0.8094 1.6684 +26954TIP3 H236255 1.931 5.507 3.186 2.3859 -0.7154 -0.5836 +26955TIP3 OH236256 2.160 0.373 21.942 -0.0542 0.4970 0.1051 +26955TIP3 H136257 2.184 0.427 21.867 -2.0505 -0.8787 -1.6389 +26955TIP3 H236258 2.178 0.283 21.914 -1.9161 -0.1354 0.7722 +26956TIP3 OH236259 7.080 5.953 22.936 0.4291 0.0360 0.0279 +26956TIP3 H136260 7.085 5.935 22.842 0.9092 -0.0205 0.0653 +26956TIP3 H236261 7.123 5.878 22.977 -1.0690 -0.6734 0.3696 +26957TIP3 OH236262 9.220 2.322 0.545 0.7211 -0.1148 0.3345 +26957TIP3 H136263 9.185 2.410 0.560 2.8436 1.0742 -1.0973 +26957TIP3 H236264 9.302 2.322 0.594 1.4145 -0.7669 -0.7884 +26958TIP3 OH236265 7.451 4.207 20.906 -0.0026 -0.2984 -0.2916 +26958TIP3 H136266 7.525 4.249 20.861 0.3215 -0.9708 -0.4094 +26958TIP3 H236267 7.489 4.129 20.946 -0.5926 -0.4869 -0.0901 +26959TIP3 OH236268 3.970 7.881 2.255 -0.2303 -0.2678 0.9404 +26959TIP3 H136269 3.967 7.973 2.231 -0.3428 0.0235 1.9946 +26959TIP3 H236270 4.003 7.881 2.345 -1.1836 -1.1685 1.3157 +26960TIP3 OH236271 11.414 3.608 1.063 -0.2359 -0.2622 -0.1678 +26960TIP3 H136272 11.459 3.535 1.020 -4.3010 -2.5097 -1.0662 +26960TIP3 H236273 11.369 3.569 1.137 1.6574 2.4739 2.6878 +26961TIP3 OH236274 4.972 11.683 21.669 -0.4957 0.3064 0.0943 +26961TIP3 H136275 5.051 11.663 21.617 -2.2470 -1.9000 -1.9469 +26961TIP3 H236276 4.965 11.610 21.730 -1.1402 0.3107 0.0239 +26962TIP3 OH236277 3.086 3.966 23.458 0.5218 -0.4603 0.2400 +26962TIP3 H136278 3.035 4.037 23.418 1.4908 -0.6704 -1.4637 +26962TIP3 H236279 3.089 3.988 23.551 1.2226 2.0516 -0.2916 +26963TIP3 OH236280 8.786 2.892 3.922 0.2898 -0.2587 -0.1324 +26963TIP3 H136281 8.692 2.894 3.942 0.9092 1.2897 3.3362 +26963TIP3 H236282 8.807 2.799 3.918 -1.4138 -0.6391 -1.4013 +26964TIP3 OH236283 1.826 5.377 2.174 -0.3748 -0.0765 -0.5367 +26964TIP3 H136284 1.813 5.472 2.177 -0.6360 -0.0357 -1.9720 +26964TIP3 H236285 1.917 5.366 2.148 -0.2979 -0.2230 -0.2063 +26965TIP3 OH236286 5.879 8.223 20.013 -0.1158 0.6142 -0.4799 +26965TIP3 H136287 5.815 8.191 19.950 -0.6355 0.6724 0.0056 +26965TIP3 H236288 5.918 8.144 20.050 -0.1223 0.5730 -0.5629 +26966TIP3 OH236289 9.714 3.255 21.926 0.3807 -0.0897 0.2692 +26966TIP3 H136290 9.655 3.288 21.994 0.9557 0.4287 0.5246 +26966TIP3 H236291 9.693 3.162 21.919 -1.4432 0.3460 -0.6430 +26967TIP3 OH236292 0.755 6.498 0.460 0.1380 -0.2445 0.6794 +26967TIP3 H136293 0.820 6.429 0.452 0.6018 0.0806 1.5380 +26967TIP3 H236294 0.800 6.568 0.507 -0.9146 -0.1206 1.5334 +26968TIP3 OH236295 4.065 0.135 22.121 0.1580 -0.2566 0.3741 +26968TIP3 H136296 4.135 0.190 22.156 -0.1923 -0.1626 0.9362 +26968TIP3 H236297 4.075 0.052 22.166 -0.1334 -0.2228 0.5033 +26969TIP3 OH236298 4.044 1.688 23.432 0.3338 -0.3060 0.1975 +26969TIP3 H136299 4.009 1.663 23.347 1.8952 -0.5393 -0.4246 +26969TIP3 H236300 4.006 1.625 23.494 -0.5843 -0.3158 -0.3700 +26970TIP3 OH236301 8.449 5.236 4.066 0.4121 -0.2688 -0.0262 +26970TIP3 H136302 8.514 5.246 4.136 -0.8698 2.1009 0.9370 +26970TIP3 H236303 8.365 5.233 4.111 -0.3148 -1.1697 -1.3710 +26971TIP3 OH236304 11.548 10.568 22.531 0.3932 0.4001 -0.1017 +26971TIP3 H136305 11.466 10.523 22.512 -0.6025 1.4747 1.4431 +26971TIP3 H236306 11.546 10.646 22.475 1.7921 -1.0072 -2.2530 +26972TIP3 OH236307 7.137 5.947 1.010 0.2366 0.0166 0.0664 +26972TIP3 H136308 7.215 6.002 1.002 -0.0654 0.3474 -0.7210 +26972TIP3 H236309 7.065 6.004 0.983 -0.3621 -0.1116 1.3101 +26973TIP3 OH236310 6.452 6.693 4.494 0.1772 0.2047 0.3498 +26973TIP3 H136311 6.483 6.634 4.563 -1.8702 0.1906 1.3375 +26973TIP3 H236312 6.529 6.709 4.439 1.5909 -0.6919 1.9816 +26974TIP3 OH236313 10.559 6.190 23.034 0.0346 0.1871 0.4181 +26974TIP3 H136314 10.570 6.279 23.002 -0.4171 0.4307 0.9388 +26974TIP3 H236315 10.468 6.185 23.063 0.5750 0.1630 2.2358 +26975TIP3 OH236316 0.700 4.152 0.106 -0.4607 0.1277 0.1254 +26975TIP3 H136317 0.709 4.064 0.142 0.9809 0.1333 -0.1453 +26975TIP3 H236318 0.708 4.140 0.011 0.4026 0.5923 0.1185 +26976TIP3 OH236319 4.592 7.769 1.621 0.3203 0.1818 -0.4262 +26976TIP3 H136320 4.539 7.748 1.699 1.5402 0.8120 0.6073 +26976TIP3 H236321 4.542 7.837 1.576 0.6729 1.5136 1.0791 +26977TIP3 OH236322 11.419 1.675 1.697 -0.4492 0.7442 0.7075 +26977TIP3 H136323 11.512 1.656 1.689 -0.5430 -0.1328 1.5634 +26977TIP3 H236324 11.385 1.668 1.608 0.1586 0.3050 0.5074 +26978TIP3 OH236325 8.681 0.777 23.409 0.5524 0.1705 -0.0075 +26978TIP3 H136326 8.686 0.694 23.456 -0.4104 0.7843 1.2126 +26978TIP3 H236327 8.768 0.786 23.369 0.1657 -2.2146 -1.6042 +26979TIP3 OH236328 6.055 10.890 23.085 -0.3525 -0.1553 0.2310 +26979TIP3 H136329 6.065 10.919 23.176 -2.3758 0.5972 0.2571 +26979TIP3 H236330 6.135 10.919 23.042 -0.1180 1.0170 1.3847 +26980TIP3 OH236331 5.155 11.317 21.562 0.3347 -0.0176 -0.3391 +26980TIP3 H136332 5.163 11.409 21.537 -2.3994 0.9734 1.8675 +26980TIP3 H236333 5.217 11.307 21.635 1.3397 -0.2320 -1.2059 +26981TIP3 OH236334 7.388 2.681 21.414 -0.0873 0.0518 0.0614 +26981TIP3 H136335 7.473 2.708 21.447 -0.7993 0.2669 1.8079 +26981TIP3 H236336 7.346 2.763 21.387 -0.2684 0.1019 0.4956 +26982TIP3 OH236337 4.347 1.319 0.860 -0.4610 -0.3484 0.5113 +26982TIP3 H136338 4.428 1.370 0.854 0.3386 -1.5837 0.3842 +26982TIP3 H236339 4.288 1.373 0.912 0.4239 0.6022 0.5560 +26983TIP3 OH236340 10.790 4.563 20.926 0.2091 0.1166 -0.1485 +26983TIP3 H136341 10.864 4.585 20.870 1.0440 -1.5331 0.2452 +26983TIP3 H236342 10.713 4.595 20.879 1.0112 0.1477 -1.4798 +26984TIP3 OH236343 5.209 3.746 20.702 -0.4413 0.2460 0.4849 +26984TIP3 H136344 5.119 3.723 20.681 0.1050 -1.5528 -0.0175 +26984TIP3 H236345 5.210 3.757 20.797 -0.8576 -1.3550 0.6963 +26985TIP3 OH236346 0.033 10.234 2.280 -0.0800 -0.4786 0.8666 +26985TIP3 H136347 -0.033 10.302 2.291 0.1801 -0.2058 0.7361 +26985TIP3 H236348 0.077 10.255 2.198 2.1671 1.0753 2.3647 +26986TIP3 OH236349 1.953 4.057 2.603 0.0794 -0.5966 -0.2505 +26986TIP3 H136350 1.912 4.143 2.596 1.8444 0.2013 -1.5716 +26986TIP3 H236351 1.919 4.008 2.528 -0.9148 -1.0766 0.4940 +26987TIP3 OH236352 6.312 0.797 22.557 -0.0012 -0.7791 0.2328 +26987TIP3 H136353 6.250 0.735 22.520 1.0553 -1.9287 0.3405 +26987TIP3 H236354 6.393 0.783 22.508 0.7083 -0.6028 1.3255 +26988TIP3 OH236355 4.661 6.091 2.858 0.4238 0.3003 0.7851 +26988TIP3 H136356 4.678 6.016 2.801 -2.4911 -1.1354 1.5706 +26988TIP3 H236357 4.695 6.064 2.944 0.8415 0.5958 0.7164 +26989TIP3 OH236358 8.504 4.794 4.294 -0.6420 -0.4647 -0.2564 +26989TIP3 H136359 8.595 4.823 4.289 -0.8181 -0.0522 -1.5573 +26989TIP3 H236360 8.460 4.860 4.347 -0.5602 0.4381 -1.2686 +26990TIP3 OH236361 6.879 9.305 20.820 -0.2102 0.0847 0.4629 +26990TIP3 H136362 6.884 9.266 20.733 0.1205 1.7883 -0.3241 +26990TIP3 H236363 6.800 9.359 20.818 -1.1064 -1.0797 1.7944 +26991TIP3 OH236364 4.227 4.952 21.758 -0.0659 -0.2510 -0.1409 +26991TIP3 H136365 4.225 4.857 21.771 -0.7993 -0.3840 -1.0866 +26991TIP3 H236366 4.235 4.989 21.846 0.2088 -1.1900 0.2336 +26992TIP3 OH236367 8.196 0.467 0.427 -0.0423 -0.2641 0.1366 +26992TIP3 H136368 8.289 0.471 0.450 0.0476 0.0499 -0.2670 +26992TIP3 H236369 8.170 0.559 0.418 -0.2638 -0.3645 -0.2576 +26993TIP3 OH236370 0.329 0.745 2.360 0.1335 0.5867 0.1613 +26993TIP3 H136371 0.274 0.771 2.434 -0.6404 -0.6301 0.0397 +26993TIP3 H236372 0.370 0.827 2.331 -1.7587 1.5853 0.1272 +26994TIP3 OH236373 2.129 1.874 19.704 -0.0356 -0.4404 -0.6338 +26994TIP3 H136374 2.037 1.898 19.719 -0.2819 -1.2756 -0.7629 +26994TIP3 H236375 2.138 1.787 19.743 0.5084 -0.6800 -1.2795 +26995TIP3 OH236376 4.186 1.018 2.370 -0.1469 -0.2457 -0.1788 +26995TIP3 H136377 4.231 1.043 2.450 -0.6497 -0.5624 0.2148 +26995TIP3 H236378 4.095 1.043 2.385 -0.3322 -0.7276 -0.4598 +26996TIP3 OH236379 10.835 2.875 19.404 -0.4925 0.0145 0.1427 +26996TIP3 H136380 10.898 2.832 19.462 -0.7268 -1.0194 -0.3460 +26996TIP3 H236381 10.872 2.962 19.389 1.6634 -1.0758 -1.3969 +26997TIP3 OH236382 0.003 3.755 2.992 0.2166 -0.1487 -0.1465 +26997TIP3 H136383 0.056 3.796 2.923 -0.6353 4.0822 1.4080 +26997TIP3 H236384 0.058 3.760 3.070 -1.6135 2.6453 1.0919 +26998TIP3 OH236385 9.422 5.678 22.542 0.2120 0.3699 0.3109 +26998TIP3 H136386 9.386 5.766 22.543 1.0506 0.7341 -0.3869 +26998TIP3 H236387 9.403 5.646 22.453 -1.5501 -0.7937 1.0494 +26999TIP3 OH236388 3.893 1.074 18.974 -0.4674 0.1632 0.0502 +26999TIP3 H136389 3.908 1.092 18.881 0.5695 0.4232 0.2538 +26999TIP3 H236390 3.981 1.065 19.011 -0.7888 1.8154 1.3478 +27000TIP3 OH236391 11.582 1.761 22.595 0.0590 -0.3424 -0.1144 +27000TIP3 H136392 11.567 1.684 22.541 0.6440 0.2241 -1.1173 +27000TIP3 H236393 11.672 1.788 22.573 0.4711 -0.3302 1.4490 +27001TIP3 OH236394 2.660 10.246 3.591 0.3656 -0.5093 -0.1839 +27001TIP3 H136395 2.658 10.331 3.635 -0.9480 -0.9571 0.6610 +27001TIP3 H236396 2.672 10.182 3.661 -1.2703 -1.1941 -0.4940 +27002TIP3 OH236397 5.112 8.145 19.471 -0.4066 -0.2786 -0.4893 +27002TIP3 H136398 5.205 8.162 19.457 -0.2489 -1.6364 -1.1918 +27002TIP3 H236399 5.107 8.053 19.494 -1.4741 0.0728 0.8229 +27003TIP3 OH236400 0.587 3.440 1.587 0.3559 0.5175 -0.4432 +27003TIP3 H136401 0.679 3.416 1.594 0.0847 -0.0056 2.1515 +27003TIP3 H236402 0.569 3.438 1.493 2.6226 -0.7158 -0.9188 +27004TIP3 OH236403 7.821 10.353 21.658 0.0879 0.0926 0.5220 +27004TIP3 H136404 7.910 10.380 21.681 0.5319 -0.2627 -0.7036 +27004TIP3 H236405 7.764 10.415 21.705 0.9943 0.7496 0.7792 +27005TIP3 OH236406 9.857 2.685 23.023 -0.1787 0.0271 -0.1092 +27005TIP3 H136407 9.811 2.769 23.019 0.6516 0.5344 0.5411 +27005TIP3 H236408 9.849 2.658 23.114 3.1770 1.5645 0.8167 +27006TIP3 OH236409 7.149 10.711 0.600 0.1093 0.7685 -0.1959 +27006TIP3 H136410 7.083 10.650 0.634 0.7974 -0.4185 -0.9293 +27006TIP3 H236411 7.097 10.783 0.563 -0.7618 0.1270 -0.2673 +27007TIP3 OH236412 0.440 3.994 0.197 0.4694 -0.3777 -0.4565 +27007TIP3 H136413 0.448 3.967 0.105 1.7653 0.9626 -0.7673 +27007TIP3 H236414 0.526 3.975 0.234 0.2733 0.0535 0.2207 +27008TIP3 OH236415 9.197 4.298 2.517 -0.2035 -0.0591 -0.2969 +27008TIP3 H136416 9.281 4.336 2.492 0.6271 -2.9744 -2.6011 +27008TIP3 H236417 9.163 4.259 2.436 -3.2330 -0.0394 0.8219 +27009TIP3 OH236418 9.342 3.198 2.076 0.1966 0.2005 0.1451 +27009TIP3 H136419 9.271 3.240 2.028 0.8339 2.0704 0.7547 +27009TIP3 H236420 9.369 3.263 2.141 0.3990 -1.6464 2.0234 +27010TIP3 OH236421 0.496 5.334 22.890 0.3223 -0.3721 -0.0392 +27010TIP3 H136422 0.563 5.360 22.827 0.0503 1.4386 0.3693 +27010TIP3 H236423 0.544 5.294 22.962 0.6949 -1.7862 -1.0445 +27011TIP3 OH236424 5.403 4.566 5.256 0.6740 -0.3163 -0.0789 +27011TIP3 H136425 5.308 4.556 5.247 0.6611 0.2154 -0.5703 +27011TIP3 H236426 5.423 4.528 5.342 -0.1640 0.7419 0.6012 +27012TIP3 OH236427 0.231 3.633 3.551 -0.0389 0.0948 0.2001 +27012TIP3 H136428 0.293 3.703 3.527 0.8766 -0.6436 0.3609 +27012TIP3 H236429 0.284 3.570 3.600 -0.4112 -1.6587 -1.5630 +27013TIP3 OH236430 8.933 6.412 3.362 0.0641 0.2963 0.0814 +27013TIP3 H136431 8.857 6.401 3.419 0.2577 1.4467 0.6030 +27013TIP3 H236432 8.928 6.503 3.333 1.3886 0.4848 0.3618 +27014TIP3 OH236433 2.548 9.236 20.648 0.0503 0.2996 -0.1262 +27014TIP3 H136434 2.610 9.259 20.579 0.2941 0.0826 0.0181 +27014TIP3 H236435 2.492 9.170 20.609 0.1322 0.2407 -0.1446 +27015TIP3 OH236436 5.817 9.768 18.645 -0.1374 -0.0062 -0.1927 +27015TIP3 H136437 5.746 9.826 18.674 1.0228 1.1712 0.3524 +27015TIP3 H236438 5.813 9.694 18.706 0.2524 0.9285 0.9988 +27016TIP3 OH236439 10.638 9.749 2.230 0.3933 -0.1467 0.0280 +27016TIP3 H136440 10.625 9.839 2.201 0.7782 -0.1095 -0.0345 +27016TIP3 H236441 10.551 9.719 2.257 0.0472 -0.1600 -1.0826 +27017TIP3 OH236442 1.604 0.082 1.562 -0.1758 0.3399 0.0720 +27017TIP3 H136443 1.610 -0.008 1.593 -2.1597 -0.0427 -0.4720 +27017TIP3 H236444 1.675 0.128 1.607 0.2342 -1.2630 1.1611 +27018TIP3 OH236445 4.556 11.132 22.916 -0.3884 0.1443 0.4420 +27018TIP3 H136446 4.489 11.064 22.927 1.4334 -1.9312 -0.4143 +27018TIP3 H236447 4.567 11.169 23.003 -0.5903 -1.5657 1.2510 +27019TIP3 OH236448 1.735 10.583 1.780 0.1865 -0.1372 0.1180 +27019TIP3 H136449 1.694 10.608 1.863 1.2151 4.0512 -0.3960 +27019TIP3 H236450 1.810 10.530 1.805 0.4526 1.0116 1.9486 +27020TIP3 OH236451 8.572 7.827 22.535 0.4859 0.0169 -0.0570 +27020TIP3 H136452 8.653 7.854 22.578 1.2996 -0.4497 -1.2670 +27020TIP3 H236453 8.504 7.881 22.576 1.3871 0.3599 1.0207 +27021TIP3 OH236454 2.931 3.453 3.576 -0.3397 -0.0570 0.0587 +27021TIP3 H136455 2.982 3.445 3.658 -1.1268 1.6209 0.7649 +27021TIP3 H236456 2.981 3.515 3.524 -1.2938 1.0993 0.4867 +27022TIP3 OH236457 10.939 7.804 3.208 0.0779 -0.8190 -0.0967 +27022TIP3 H136458 10.869 7.867 3.229 1.2595 -0.0033 1.6668 +27022TIP3 H236459 10.939 7.744 3.283 0.6749 -1.3518 -0.5220 +27023TIP3 OH236460 9.090 5.193 22.561 0.3845 0.7309 -0.4427 +27023TIP3 H136461 9.140 5.169 22.483 1.6381 0.9982 0.2480 +27023TIP3 H236462 9.113 5.284 22.577 0.0742 0.7040 0.1971 +27024TIP3 OH236463 11.208 5.844 20.656 -0.4871 -0.4119 -0.4865 +27024TIP3 H136464 11.173 5.770 20.706 -2.5583 1.2121 0.6456 +27024TIP3 H236465 11.130 5.891 20.626 0.7523 1.2049 -1.3415 +27025TIP3 OH236466 3.292 5.712 2.209 0.7548 -0.5904 0.0835 +27025TIP3 H136467 3.209 5.740 2.247 1.4743 -0.2560 1.4301 +27025TIP3 H236468 3.287 5.616 2.210 0.3011 -0.5710 -0.0454 +27026TIP3 OH236469 9.167 9.419 20.683 -0.8201 -0.2334 0.2040 +27026TIP3 H136470 9.161 9.342 20.627 -1.2374 -0.6812 0.8575 +27026TIP3 H236471 9.257 9.418 20.715 -0.2277 0.6579 -1.3355 +27027TIP3 OH236472 2.129 3.085 21.450 0.0222 -0.4153 0.0202 +27027TIP3 H136473 2.058 3.137 21.488 -1.6613 -0.9395 -2.2073 +27027TIP3 H236474 2.091 2.998 21.438 1.3256 -0.9519 -0.4675 +27028TIP3 OH236475 6.587 2.924 23.268 0.3086 0.1710 0.6210 +27028TIP3 H136476 6.493 2.916 23.253 0.0060 0.4197 2.1905 +27028TIP3 H236477 6.620 2.972 23.192 -1.0000 1.0046 0.5551 +27029TIP3 OH236478 10.604 5.768 0.460 -0.1856 -0.4786 0.6743 +27029TIP3 H136479 10.553 5.781 0.540 2.0355 -1.3927 2.3090 +27029TIP3 H236480 10.615 5.856 0.424 -0.8853 -0.0149 1.5603 +27030TIP3 OH236481 0.561 1.533 19.066 -0.2643 0.2732 -0.7827 +27030TIP3 H136482 0.479 1.534 19.115 1.4061 -1.3805 2.3461 +27030TIP3 H236483 0.614 1.601 19.107 0.0702 1.2513 -2.7020 +27031TIP3 OH236484 7.626 0.426 23.071 0.2261 -0.6902 -0.4675 +27031TIP3 H136485 7.548 0.451 23.121 1.7868 0.5160 1.4914 +27031TIP3 H236486 7.669 0.360 23.125 2.3231 1.1589 0.3040 +27032TIP3 OH236487 11.328 1.537 21.267 0.1714 -0.5683 -0.9057 +27032TIP3 H136488 11.248 1.571 21.227 -0.3662 -1.2080 -0.3904 +27032TIP3 H236489 11.386 1.613 21.273 -0.0607 -0.2752 -2.0740 +27033TIP3 OH236490 4.771 7.820 22.912 -0.3579 -0.3657 -0.3698 +27033TIP3 H136491 4.675 7.819 22.908 -0.3528 0.4802 -1.1524 +27033TIP3 H236492 4.792 7.905 22.950 0.0911 0.3463 -2.0819 +27034TIP3 OH236493 11.399 1.917 20.875 -0.0025 0.3300 0.2717 +27034TIP3 H136494 11.325 1.947 20.822 0.7693 1.0652 -0.4423 +27034TIP3 H236495 11.386 1.823 20.884 -0.9712 0.4334 0.0904 +27035TIP3 OH236496 6.249 1.272 2.434 -0.3907 -0.1181 -0.0131 +27035TIP3 H136497 6.287 1.269 2.522 -1.4122 -3.1325 0.4205 +27035TIP3 H236498 6.172 1.330 2.444 -0.3432 -0.2081 1.0076 +27036TIP3 OH236499 11.386 7.880 20.924 0.0136 -0.8592 -0.3196 +27036TIP3 H136500 11.455 7.829 20.967 -0.0647 -0.8030 -0.1234 +27036TIP3 H236501 11.382 7.845 20.835 0.8384 -0.3226 -0.5758 +27037TIP3 OH236502 9.757 11.425 22.699 0.5297 0.1176 -0.3817 +27037TIP3 H136503 9.750 11.378 22.616 -0.6809 1.4401 -1.0627 +27037TIP3 H236504 9.847 11.458 22.700 1.0829 -1.3112 -0.3527 +27038TIP3 OH236505 1.611 10.864 2.423 -0.0091 0.0725 0.3338 +27038TIP3 H136506 1.567 10.839 2.342 -0.4229 -0.4783 0.7175 +27038TIP3 H236507 1.704 10.849 2.405 -0.1710 -0.9300 0.2511 +27039TIP3 OH236508 8.910 0.604 1.343 -0.2022 -0.9857 0.1226 +27039TIP3 H136509 8.984 0.645 1.389 -1.1551 0.7213 0.2361 +27039TIP3 H236510 8.915 0.638 1.254 -1.9057 0.7507 0.6119 +27040TIP3 OH236511 1.273 9.261 3.044 0.0104 0.1687 0.3869 +27040TIP3 H136512 1.189 9.231 3.078 -0.1946 0.0682 -0.2040 +27040TIP3 H236513 1.251 9.332 2.983 0.2661 -0.5498 -0.5649 +27041TIP3 OH236514 8.998 5.180 21.778 -0.1325 -0.1387 0.1250 +27041TIP3 H136515 8.992 5.208 21.869 -1.8783 -0.6346 0.1882 +27041TIP3 H236516 9.002 5.261 21.728 -2.5841 0.2454 0.4630 +27042TIP3 OH236517 5.625 11.067 0.097 -0.0050 -0.5419 -0.2465 +27042TIP3 H136518 5.711 11.103 0.119 -1.0067 1.2159 1.0748 +27042TIP3 H236519 5.589 11.039 0.181 -1.8958 1.5628 -0.2700 +27043TIP3 OH236520 9.596 8.918 1.561 0.3454 -0.7334 0.4131 +27043TIP3 H136521 9.524 8.980 1.555 1.1895 0.2665 0.2537 +27043TIP3 H236522 9.599 8.893 1.654 -0.7621 -1.4976 0.2601 +27044TIP3 OH236523 9.885 9.060 4.006 0.3317 0.5045 -0.0353 +27044TIP3 H136524 9.846 9.118 4.072 -0.1708 0.6346 -0.4477 +27044TIP3 H236525 9.884 8.974 4.047 -0.8393 0.4140 -0.2244 +27045TIP3 OH236526 9.421 4.380 19.882 0.1194 0.0822 -0.4165 +27045TIP3 H136527 9.433 4.288 19.860 2.4050 -0.0807 1.1970 +27045TIP3 H236528 9.510 4.414 19.895 -0.7460 1.9764 1.1207 +27046TIP3 OH236529 7.106 6.203 2.514 0.0547 -0.2852 0.2617 +27046TIP3 H136530 7.173 6.171 2.454 0.3292 -0.4755 0.6602 +27046TIP3 H236531 7.041 6.133 2.517 -0.2373 -0.0348 -0.2424 +27047TIP3 OH236532 1.485 10.437 2.159 -0.2717 -0.1630 0.3698 +27047TIP3 H136533 1.492 10.451 2.064 2.4861 -0.4995 0.4606 +27047TIP3 H236534 1.410 10.378 2.169 -2.1661 1.7477 -1.3271 +27048TIP3 OH236535 0.255 10.145 20.198 -0.2962 -1.1300 -0.6767 +27048TIP3 H136536 0.220 10.183 20.117 -1.0645 1.5962 0.8333 +27048TIP3 H236537 0.178 10.132 20.253 0.5043 0.0473 0.7707 +27049TIP3 OH236538 2.260 0.631 0.164 0.1329 -0.3603 -0.2827 +27049TIP3 H136539 2.202 0.557 0.149 -1.1124 0.6478 -0.6041 +27049TIP3 H236540 2.345 0.602 0.132 0.3470 -2.6162 2.0385 +27050TIP3 OH236541 6.804 1.058 23.325 0.1560 -0.5873 -0.0237 +27050TIP3 H136542 6.845 1.075 23.240 -0.7749 0.4155 -0.3106 +27050TIP3 H236543 6.862 0.996 23.369 1.8343 0.5978 -0.4827 +27051TIP3 OH236544 4.035 2.319 21.560 -0.0743 0.1782 -0.9400 +27051TIP3 H136545 4.092 2.328 21.637 0.5029 1.0438 -1.4427 +27051TIP3 H236546 4.030 2.225 21.545 -0.2392 -0.0060 0.1875 +27052TIP3 OH236547 1.781 10.902 1.745 -0.1469 0.2092 -0.4277 +27052TIP3 H136548 1.716 10.832 1.755 0.0311 0.0909 -0.0833 +27052TIP3 H236549 1.764 10.961 1.818 -0.6799 0.8489 -1.0485 +27053TIP3 OH236550 9.453 4.620 1.793 -0.2105 -1.2132 0.7776 +27053TIP3 H136551 9.524 4.660 1.843 0.0372 -0.6491 -0.0008 +27053TIP3 H236552 9.476 4.528 1.787 -0.0866 -1.2289 1.4301 +27054TIP3 OH236553 3.759 6.832 21.803 -0.6975 0.1181 -0.0589 +27054TIP3 H136554 3.737 6.795 21.718 -0.5059 -1.1190 0.4057 +27054TIP3 H236555 3.818 6.768 21.843 -0.9949 0.5419 1.1082 +27055TIP3 OH236556 3.728 4.331 20.939 -0.6267 -0.3857 0.4771 +27055TIP3 H136557 3.796 4.398 20.948 0.8363 -1.6393 -0.7146 +27055TIP3 H236558 3.737 4.278 21.019 -0.1650 -0.5724 0.3038 +27056TIP3 OH236559 0.639 7.488 3.269 0.0857 -0.1838 -0.6244 +27056TIP3 H136560 0.626 7.412 3.326 -0.4911 0.1564 -0.2942 +27056TIP3 H236561 0.584 7.470 3.192 -1.2728 0.5874 0.1305 +27057TIP3 OH236562 2.179 9.011 22.778 0.1402 -0.6707 -0.1704 +27057TIP3 H136563 2.100 8.966 22.807 0.5568 -1.2337 0.1119 +27057TIP3 H236564 2.239 9.005 22.853 -0.4717 2.0876 0.6295 +27058TIP3 OH236565 7.459 1.373 3.257 0.1359 0.1685 -0.1932 +27058TIP3 H136566 7.397 1.402 3.324 -0.6365 -0.7848 -0.4716 +27058TIP3 H236567 7.454 1.441 3.189 0.1674 0.6175 0.2494 +27059TIP3 OH236568 4.689 11.335 20.875 0.3455 0.2517 -0.7695 +27059TIP3 H136569 4.662 11.243 20.868 0.1348 0.2343 0.0894 +27059TIP3 H236570 4.660 11.375 20.794 2.0711 -0.8358 -1.9834 +27060TIP3 OH236571 0.759 11.209 0.121 0.5577 -0.0351 0.3652 +27060TIP3 H136572 0.722 11.298 0.125 -0.4425 -0.4700 1.4920 +27060TIP3 H236573 0.690 11.157 0.080 2.1238 0.1281 -2.7450 +27061TIP3 OH236574 1.241 0.270 21.633 -0.3639 -0.0225 0.7824 +27061TIP3 H136575 1.174 0.226 21.581 0.3254 -1.0055 0.6868 +27061TIP3 H236576 1.317 0.212 21.626 1.2552 2.1603 -1.0239 +27062TIP3 OH236577 7.665 6.433 0.042 -0.3060 -0.0250 0.2469 +27062TIP3 H136578 7.724 6.477 0.104 -0.9254 -1.0706 1.6265 +27062TIP3 H236579 7.696 6.342 0.040 1.6206 0.5023 -3.3527 +27063TIP3 OH236580 11.513 6.350 23.514 -0.3485 -0.1806 0.3464 +27063TIP3 H136581 11.434 6.404 23.516 -0.1815 0.1039 -0.4880 +27063TIP3 H236582 11.584 6.410 23.538 -0.4207 -0.5243 1.4812 +27064TIP3 OH236583 5.525 6.997 22.365 -0.5268 -0.2212 -0.1939 +27064TIP3 H136584 5.615 6.991 22.398 -0.6410 1.3917 0.4989 +27064TIP3 H236585 5.482 6.918 22.397 0.3271 -0.4152 0.4957 +27065TIP3 OH236586 9.145 9.233 20.094 -0.2672 0.5763 -0.7270 +27065TIP3 H136587 9.087 9.197 20.027 -0.1570 -0.2155 -0.4110 +27065TIP3 H236588 9.200 9.159 20.119 -0.8713 0.6208 0.8434 +27066TIP3 OH236589 0.377 5.320 0.159 -0.1025 0.1819 -0.1951 +27066TIP3 H136590 0.420 5.260 0.220 0.0453 -0.1251 -0.5935 +27066TIP3 H236591 0.334 5.385 0.215 -2.0736 -1.4720 0.3598 +27067TIP3 OH236592 0.566 5.918 21.047 0.3358 0.3228 0.2539 +27067TIP3 H136593 0.531 6.007 21.050 0.4557 0.3611 0.5168 +27067TIP3 H236594 0.661 5.929 21.048 0.3511 0.1797 0.7221 +27068TIP3 OH236595 2.855 0.036 22.524 -0.3002 0.1982 -0.0809 +27068TIP3 H136596 2.894 0.098 22.587 -4.1246 2.5741 0.3156 +27068TIP3 H236597 2.879 0.071 22.438 0.5515 0.0796 0.1014 +27069TIP3 OH236598 7.591 7.424 0.081 0.2241 -0.3700 -0.2577 +27069TIP3 H136599 7.573 7.504 0.031 2.1575 1.8608 2.2649 +27069TIP3 H236600 7.505 7.389 0.103 -0.7722 2.1476 0.1558 +27070TIP3 OH236601 0.562 5.698 20.603 0.2224 0.1368 0.1889 +27070TIP3 H136602 0.574 5.603 20.599 -0.6572 0.0634 -1.2993 +27070TIP3 H236603 0.628 5.728 20.666 0.7618 -1.4118 0.3903 +27071TIP3 OH236604 6.165 0.402 21.063 0.0090 -0.1961 0.2010 +27071TIP3 H136605 6.253 0.395 21.024 -1.4638 -0.6817 -3.4791 +27071TIP3 H236606 6.149 0.314 21.099 0.4622 -0.5771 -0.4946 +27072TIP3 OH236607 6.444 1.367 1.278 -0.0503 -0.2123 0.5451 +27072TIP3 H136608 6.511 1.375 1.211 0.0165 0.3068 0.6666 +27072TIP3 H236609 6.489 1.391 1.359 -0.5015 0.6226 0.5579 +27073TIP3 OH236610 9.212 4.757 20.809 0.4677 -0.0924 0.4588 +27073TIP3 H136611 9.157 4.835 20.804 0.1690 -0.2835 0.7108 +27073TIP3 H236612 9.247 4.746 20.720 1.0967 0.7449 0.5919 +27074TIP3 OH236613 9.707 5.306 0.629 -0.4419 -0.4295 -1.4134 +27074TIP3 H136614 9.718 5.358 0.709 1.2976 -0.4088 -1.6291 +27074TIP3 H236615 9.625 5.259 0.642 -0.5593 0.1405 0.0697 +27075TIP3 OH236616 4.259 3.491 1.516 -0.2470 0.1923 0.8519 +27075TIP3 H136617 4.212 3.571 1.493 0.5945 0.5968 0.4609 +27075TIP3 H236618 4.340 3.496 1.465 0.3768 -0.3061 1.7587 +27076TIP3 OH236619 9.852 5.392 21.533 0.3727 0.7666 0.1730 +27076TIP3 H136620 9.844 5.487 21.545 -2.5907 0.3917 2.1374 +27076TIP3 H236621 9.879 5.358 21.618 1.6909 -0.1809 -0.5843 +27077TIP3 OH236622 1.794 2.086 22.337 0.0580 0.9871 0.4664 +27077TIP3 H136623 1.783 2.181 22.335 -1.9625 0.7778 0.2384 +27077TIP3 H236624 1.706 2.051 22.347 0.5793 -0.9093 -0.9304 +27078TIP3 OH236625 0.964 4.864 0.349 0.2118 -0.0041 -0.1475 +27078TIP3 H136626 1.032 4.832 0.410 0.2572 0.9533 0.3217 +27078TIP3 H236627 1.013 4.912 0.283 0.0296 0.2375 -0.1041 +27079TIP3 OH236628 7.855 2.967 21.331 -0.0047 -0.1016 0.3258 +27079TIP3 H136629 7.926 2.946 21.393 -0.5305 -0.2126 0.9017 +27079TIP3 H236630 7.898 3.017 21.262 0.3724 1.1336 1.4163 +27080TIP3 OH236631 0.670 8.403 3.444 0.8248 0.3325 0.1337 +27080TIP3 H136632 0.664 8.485 3.493 -0.7679 -0.8303 2.0516 +27080TIP3 H236633 0.667 8.334 3.511 0.3794 -1.3192 -1.4840 +27081TIP3 OH236634 2.809 2.935 0.737 0.0633 0.5652 -0.3130 +27081TIP3 H136635 2.827 2.989 0.813 -0.8850 0.7435 -0.1989 +27081TIP3 H236636 2.719 2.956 0.713 0.7458 1.5095 -2.2981 +27082TIP3 OH236637 6.164 0.695 20.756 0.3970 0.3554 -0.4345 +27082TIP3 H136638 6.105 0.707 20.831 -0.8864 -1.2050 -1.1238 +27082TIP3 H236639 6.171 0.600 20.747 2.9004 0.4955 -0.5336 +27083TIP3 OH236640 6.240 7.479 21.849 -0.6114 -0.1457 0.1362 +27083TIP3 H136641 6.324 7.438 21.872 -0.2246 1.0284 0.9327 +27083TIP3 H236642 6.258 7.573 21.854 -1.7105 0.1285 -0.7350 +27084TIP3 OH236643 5.687 9.980 0.558 0.2102 0.3806 0.0059 +27084TIP3 H136644 5.705 9.943 0.645 0.3012 -0.7447 -0.4638 +27084TIP3 H236645 5.646 9.908 0.510 0.2310 0.9653 -0.9087 +27085TIP3 OH236646 0.698 10.190 0.597 0.1124 -0.0908 -0.4084 +27085TIP3 H136647 0.757 10.232 0.533 0.1471 1.3063 0.4973 +27085TIP3 H236648 0.615 10.235 0.585 -0.0322 -0.2085 0.1594 +27086TIP3 OH236649 8.864 0.304 22.860 0.3322 -0.3977 0.1668 +27086TIP3 H136650 8.929 0.309 22.930 0.5661 -0.5156 -0.0400 +27086TIP3 H236651 8.891 0.373 22.798 -0.0660 -0.0698 0.3567 +27087TIP3 OH236652 6.757 9.309 21.058 0.0001 -0.1328 -0.0980 +27087TIP3 H136653 6.818 9.303 20.984 0.1845 0.9936 -0.0561 +27087TIP3 H236654 6.778 9.234 21.113 1.7839 0.5474 0.2168 +27088TIP3 OH236655 4.770 2.609 0.610 -0.1244 -0.6595 0.0419 +27088TIP3 H136656 4.820 2.687 0.588 0.1754 -1.0773 -0.7983 +27088TIP3 H236657 4.831 2.553 0.657 0.2144 -1.1752 -0.9956 +27089TIP3 OH236658 10.463 2.311 22.767 0.1429 -0.0885 -0.1841 +27089TIP3 H136659 10.486 2.253 22.839 -0.3526 -0.4475 -0.3159 +27089TIP3 H236660 10.409 2.379 22.807 -1.4086 -1.1048 -0.4502 +27090TIP3 OH236661 5.582 8.997 0.763 -0.4684 0.4896 -0.0263 +27090TIP3 H136662 5.574 9.085 0.727 -0.5894 0.0288 -1.1668 +27090TIP3 H236663 5.514 8.946 0.719 -2.5715 0.5024 2.8980 +27091TIP3 OH236664 2.339 0.944 0.202 -0.4002 0.2942 0.5045 +27091TIP3 H136665 2.394 1.009 0.158 -1.2888 1.4988 1.1085 +27091TIP3 H236666 2.365 0.860 0.163 0.1178 1.1059 -0.9865 +27092TIP3 OH236667 11.286 10.340 0.467 0.2009 -0.3957 -0.6563 +27092TIP3 H136668 11.292 10.423 0.514 1.6728 0.3041 -2.0007 +27092TIP3 H236669 11.200 10.305 0.492 -1.3047 2.4193 -1.4758 +27093TIP3 OH236670 9.772 4.859 23.157 0.7754 0.1280 0.1113 +27093TIP3 H136671 9.713 4.930 23.133 -1.8104 -1.4252 1.4404 +27093TIP3 H236672 9.839 4.900 23.213 0.3384 1.7577 -0.5204 +27094TIP3 OH236673 7.881 7.748 19.946 0.0908 0.5904 0.0532 +27094TIP3 H136674 7.859 7.687 19.876 -0.3881 1.2966 -0.4236 +27094TIP3 H236675 7.840 7.830 19.920 0.7006 1.1139 0.6980 +27095TIP3 OH236676 10.317 2.662 2.995 -0.2380 0.5019 0.7565 +27095TIP3 H136677 10.323 2.697 2.906 0.9679 2.3629 1.5176 +27095TIP3 H236678 10.262 2.584 2.986 -1.4287 1.4984 -1.3618 +27096TIP3 OH236679 3.505 8.414 0.761 0.0878 -0.3873 0.4366 +27096TIP3 H136680 3.526 8.500 0.725 2.0119 -1.1530 -0.3998 +27096TIP3 H236681 3.489 8.431 0.854 1.2151 0.7776 0.4521 +27097TIP3 OH236682 6.326 4.768 3.243 -0.1464 -0.2547 -0.3629 +27097TIP3 H136683 6.310 4.781 3.336 0.8560 -0.4807 -0.1436 +27097TIP3 H236684 6.244 4.790 3.200 -0.7471 -0.5775 0.6139 +27098TIP3 OH236685 8.567 5.416 4.465 -0.3442 -0.0150 0.1053 +27098TIP3 H136686 8.527 5.378 4.543 2.5238 -0.7855 1.3066 +27098TIP3 H236687 8.578 5.342 4.405 -2.6391 0.5904 -1.2007 +27099TIP3 OH236688 2.999 3.359 3.845 -0.2544 -0.1590 -0.5607 +27099TIP3 H136689 2.904 3.356 3.830 -0.2978 -0.3498 -0.2592 +27099TIP3 H236690 3.007 3.384 3.937 0.0067 1.0814 -0.8966 +27100TIP3 OH236691 0.043 5.861 21.215 0.0484 0.5430 0.0353 +27100TIP3 H136692 0.032 5.854 21.120 0.3955 1.2370 -0.0586 +27100TIP3 H236693 -0.047 5.863 21.249 -0.0771 -0.2441 -0.2286 +27101TIP3 OH236694 10.208 0.850 20.582 -0.6227 0.1636 0.3103 +27101TIP3 H136695 10.220 0.829 20.489 1.0458 0.3481 0.4561 +27101TIP3 H236696 10.203 0.765 20.625 -1.4620 0.0764 0.0575 +27102TIP3 OH236697 9.067 11.339 3.735 0.0230 -0.8229 0.7501 +27102TIP3 H136698 9.126 11.408 3.703 -0.9903 0.2470 1.1524 +27102TIP3 H236699 9.067 11.350 3.830 -1.1002 -0.5691 0.7320 +27103TIP3 OH236700 4.246 8.371 22.622 -0.4063 0.2530 0.0539 +27103TIP3 H136701 4.281 8.282 22.627 -0.9215 -0.0673 -1.3962 +27103TIP3 H236702 4.157 8.364 22.656 0.4003 0.8002 2.4833 +27104TIP3 OH236703 7.472 5.407 21.087 0.0730 0.2315 0.0369 +27104TIP3 H136704 7.463 5.429 20.995 0.6016 -0.0892 -0.0928 +27104TIP3 H236705 7.430 5.480 21.133 -1.9526 -0.5322 -0.4994 +27105TIP3 OH236706 0.288 3.230 0.371 -0.3308 0.9850 0.5241 +27105TIP3 H136707 0.232 3.306 0.352 -1.7466 -0.0313 0.4680 +27105TIP3 H236708 0.246 3.157 0.326 1.2508 0.2238 0.1956 +27106TIP3 OH236709 11.475 8.874 23.572 0.0132 0.1119 -0.2175 +27106TIP3 H136710 11.405 8.813 23.594 -1.4259 0.9829 -2.1343 +27106TIP3 H236711 11.432 8.945 23.525 2.0904 1.0052 -0.9171 +27107TIP3 OH236712 6.217 8.711 22.691 0.3944 -0.8412 1.0927 +27107TIP3 H136713 6.170 8.767 22.753 1.4507 1.0875 0.2498 +27107TIP3 H236714 6.303 8.698 22.732 0.9405 0.0780 0.2743 +27108TIP3 OH236715 8.994 3.013 20.524 0.0492 -0.1096 -0.2446 +27108TIP3 H136716 8.934 3.073 20.479 -0.5598 -0.1251 0.5170 +27108TIP3 H236717 8.990 2.932 20.473 0.2998 0.2494 -0.8480 +27109TIP3 OH236718 1.128 10.076 4.092 0.0732 0.1715 -0.0243 +27109TIP3 H136719 1.174 10.144 4.142 -0.8934 0.2016 0.8611 +27109TIP3 H236720 1.197 10.018 4.062 0.8816 1.3272 -0.4721 +27110TIP3 OH236721 6.530 6.376 3.184 -0.2500 0.2484 -0.8243 +27110TIP3 H136722 6.514 6.426 3.104 0.4923 -1.1508 -1.8926 +27110TIP3 H236723 6.625 6.367 3.189 -0.2860 0.3027 0.2175 +27111TIP3 OH236724 5.818 7.205 20.631 -0.0387 0.6198 0.3654 +27111TIP3 H136725 5.857 7.285 20.667 1.1710 0.7212 -1.0491 +27111TIP3 H236726 5.745 7.185 20.689 1.3517 1.1539 2.4255 +27112TIP3 OH236727 9.073 9.348 3.013 0.3621 0.1396 -0.3584 +27112TIP3 H136728 9.006 9.412 2.992 0.2124 -0.3501 -1.4911 +27112TIP3 H236729 9.031 9.288 3.074 -0.1061 0.0799 -0.7311 +27113TIP3 OH236730 2.789 0.808 3.724 0.2923 0.2190 -0.3038 +27113TIP3 H136731 2.878 0.818 3.692 -0.6867 2.0544 -2.7934 +27113TIP3 H236732 2.740 0.879 3.682 -2.3648 -0.7437 0.9180 +27114TIP3 OH236733 5.875 10.529 21.298 -0.3497 0.4820 -0.0101 +27114TIP3 H136734 5.786 10.526 21.264 -0.7773 2.8915 0.6685 +27114TIP3 H236735 5.865 10.525 21.393 0.4576 -1.2701 0.0343 +27115TIP3 OH236736 4.520 1.399 20.144 0.3887 0.2074 0.1585 +27115TIP3 H136737 4.448 1.444 20.099 1.8183 0.5998 -1.8463 +27115TIP3 H236738 4.561 1.468 20.197 -0.2910 0.1277 0.8063 +27116TIP3 OH236739 6.659 4.195 1.000 0.0818 -0.2992 -0.0469 +27116TIP3 H136740 6.713 4.119 0.979 0.6716 0.2443 -0.5724 +27116TIP3 H236741 6.699 4.231 1.079 -0.8010 -1.0880 0.7820 +27117TIP3 OH236742 6.886 6.300 4.746 -0.0138 0.0742 -0.5665 +27117TIP3 H136743 6.920 6.370 4.691 1.7941 -0.4233 -0.1652 +27117TIP3 H236744 6.959 6.237 4.753 0.3910 0.6956 3.3889 +27118TIP3 OH236745 6.907 9.405 22.921 -0.6904 -0.0335 0.6433 +27118TIP3 H136746 6.910 9.357 22.838 -1.2453 0.1521 0.5151 +27118TIP3 H236747 6.915 9.497 22.896 0.0392 -0.0343 0.8669 +27119TIP3 OH236748 4.962 5.269 1.965 0.3212 0.3390 0.3762 +27119TIP3 H136749 5.009 5.337 2.013 -0.3574 1.0415 0.0660 +27119TIP3 H236750 4.924 5.315 1.890 0.0718 -0.4381 0.0202 +27120TIP3 OH236751 6.430 5.805 22.754 -0.2232 0.7317 -0.1793 +27120TIP3 H136752 6.448 5.897 22.735 -0.1538 0.6035 -0.7860 +27120TIP3 H236753 6.336 5.802 22.768 -0.4375 0.6959 -1.4802 +27121TIP3 OH236754 4.540 6.596 20.107 -0.3966 -0.3387 0.1816 +27121TIP3 H136755 4.552 6.526 20.043 0.5422 -0.1351 0.1130 +27121TIP3 H236756 4.447 6.595 20.128 -0.8650 0.0384 -1.7071 +27122TIP3 OH236757 5.000 8.987 22.173 -0.2526 0.5210 -0.5635 +27122TIP3 H136758 5.068 9.042 22.212 -1.6756 1.7288 0.3225 +27122TIP3 H236759 4.936 9.049 22.139 -1.4797 -0.5772 -0.3316 +27123TIP3 OH236760 11.405 2.251 0.266 0.0956 -0.8328 -0.4439 +27123TIP3 H136761 11.478 2.292 0.313 0.4143 0.4602 -1.9766 +27123TIP3 H236762 11.329 2.302 0.291 -0.0093 -1.1178 -0.1667 +27124TIP3 OH236763 6.357 1.691 0.682 -0.4158 0.2292 -0.1185 +27124TIP3 H136764 6.378 1.669 0.773 -1.7447 -0.1875 0.0991 +27124TIP3 H236765 6.394 1.779 0.670 1.5891 -0.5294 0.1614 +27125TIP3 OH236766 8.557 5.767 0.174 -0.1803 0.0188 0.0781 +27125TIP3 H136767 8.568 5.689 0.119 -0.6768 -1.1761 1.6175 +27125TIP3 H236768 8.596 5.744 0.258 0.9250 1.9585 0.1685 +27126TIP3 OH236769 1.639 3.930 0.982 -0.3685 0.4135 0.4927 +27126TIP3 H136770 1.574 3.998 0.998 -1.6462 -0.4563 -0.7740 +27126TIP3 H236771 1.653 3.931 0.888 0.6363 -0.1650 0.6208 +27127TIP3 OH236772 9.436 11.166 22.578 0.5261 0.3851 0.5343 +27127TIP3 H136773 9.517 11.182 22.530 -0.6571 0.4871 -1.5307 +27127TIP3 H236774 9.464 11.124 22.659 2.6253 0.4126 -0.1235 +27128TIP3 OH236775 2.356 1.573 23.498 -0.3872 -0.2452 -0.1462 +27128TIP3 H136776 2.315 1.633 23.561 -1.1362 -0.4587 -0.4238 +27128TIP3 H236777 2.288 1.510 23.477 -1.4447 1.8298 -3.8957 +27129TIP3 OH236778 8.448 3.115 22.388 -0.1873 -0.3670 0.3172 +27129TIP3 H136779 8.459 3.048 22.321 -1.9194 0.7652 -1.2033 +27129TIP3 H236780 8.526 3.170 22.380 -0.5983 0.0428 -1.1536 +27130TIP3 OH236781 9.152 6.509 2.161 0.9493 -0.1687 0.1525 +27130TIP3 H136782 9.119 6.597 2.140 0.2531 -0.1791 1.1777 +27130TIP3 H236783 9.156 6.507 2.256 -1.6405 -2.1825 0.3051 +27131TIP3 OH236784 7.651 1.984 1.124 0.0147 0.0945 0.1733 +27131TIP3 H136785 7.665 2.075 1.152 1.6482 -1.0368 3.6608 +27131TIP3 H236786 7.722 1.966 1.063 1.6800 0.3631 1.9075 +27132TIP3 OH236787 1.089 7.890 0.350 -0.1711 0.8757 0.1308 +27132TIP3 H136788 1.177 7.905 0.385 -0.1220 1.0846 -0.0811 +27132TIP3 H236789 1.039 7.856 0.424 0.8217 -2.0722 -0.3919 +27133TIP3 OH236790 6.380 2.345 2.810 0.2621 0.1096 -0.1794 +27133TIP3 H136791 6.431 2.288 2.751 0.2153 -0.6601 0.5040 +27133TIP3 H236792 6.341 2.410 2.752 1.5176 0.3420 -0.7978 +27134TIP3 OH236793 9.141 6.779 23.106 -0.2037 -0.2582 0.5124 +27134TIP3 H136794 9.058 6.744 23.073 -2.5995 3.4146 2.0198 +27134TIP3 H236795 9.200 6.779 23.030 -2.2377 -1.0838 -1.1542 +27135TIP3 OH236796 8.065 5.673 19.957 -0.2151 -0.1589 0.4175 +27135TIP3 H136797 7.991 5.618 19.931 1.0396 -0.5447 -2.7630 +27135TIP3 H236798 8.067 5.743 19.891 3.0038 -0.9333 -0.4520 +27136TIP3 OH236799 5.149 11.446 0.464 -0.0002 -0.6873 -0.4092 +27136TIP3 H136800 5.140 11.539 0.485 0.0666 -0.8470 0.3664 +27136TIP3 H236801 5.180 11.406 0.546 -1.1138 -1.5747 -0.4034 +27137TIP3 OH236802 4.487 11.449 20.382 0.1163 0.1676 -0.0441 +27137TIP3 H136803 4.486 11.387 20.309 1.0016 -0.1751 0.2262 +27137TIP3 H236804 4.456 11.531 20.344 -0.3380 -0.2453 -0.5830 +27138TIP3 OH236805 0.391 5.792 0.431 0.3330 -0.1579 -0.3109 +27138TIP3 H136806 0.481 5.762 0.415 0.4951 0.4221 -0.4956 +27138TIP3 H236807 0.351 5.720 0.480 0.2624 -1.3340 -2.0162 +27139TIP3 OH236808 2.077 5.950 20.208 -0.5808 -0.3043 0.2828 +27139TIP3 H136809 2.012 6.011 20.243 -1.1328 0.3268 -1.6762 +27139TIP3 H236810 2.068 5.959 20.113 -0.7878 -3.5730 -0.1134 +27140TIP3 OH236811 10.881 1.598 2.572 0.6551 0.5396 -0.3432 +27140TIP3 H136812 10.867 1.522 2.515 0.2908 -0.6372 1.2475 +27140TIP3 H236813 10.939 1.655 2.522 0.3753 -0.4543 -1.8716 +27141TIP3 OH236814 11.036 4.881 20.134 -0.3883 0.0876 0.2926 +27141TIP3 H136815 10.972 4.810 20.143 1.5256 -1.4628 3.2877 +27141TIP3 H236816 11.105 4.845 20.079 0.2813 -0.2215 1.2964 +27142TIP3 OH236817 5.166 9.588 21.999 0.4844 0.0687 -0.0555 +27142TIP3 H136818 5.114 9.637 22.062 0.2825 2.9562 -2.2704 +27142TIP3 H236819 5.101 9.545 21.943 0.5042 1.4405 -1.1620 +27143TIP3 OH236820 2.358 11.001 4.347 -0.0719 -0.1049 -0.1701 +27143TIP3 H136821 2.278 10.950 4.330 -0.2688 0.5065 -1.1058 +27143TIP3 H236822 2.407 10.947 4.410 -1.5405 -0.1634 1.0001 +27144TIP3 OH236823 6.927 2.980 22.002 0.0385 -0.2007 -0.1946 +27144TIP3 H136824 6.898 2.910 22.061 -1.3517 0.0872 -0.5056 +27144TIP3 H236825 6.910 3.061 22.050 -0.5972 0.0122 -0.7598 +27145TIP3 OH236826 1.771 9.748 20.661 -0.1401 -0.0082 0.1298 +27145TIP3 H136827 1.864 9.751 20.686 0.1073 1.4797 -0.8411 +27145TIP3 H236828 1.773 9.736 20.566 -1.0138 -2.3647 0.3483 +27146TIP3 OH236829 2.466 10.129 1.398 -0.3383 -0.1758 0.4099 +27146TIP3 H136830 2.413 10.111 1.476 -0.2223 -0.2298 0.4769 +27146TIP3 H236831 2.409 10.182 1.342 -0.3122 0.1284 0.6675 +27147TIP3 OH236832 10.401 9.061 3.101 -0.5428 -0.1760 0.4060 +27147TIP3 H136833 10.307 9.054 3.118 -0.2230 -0.8141 2.0878 +27147TIP3 H236834 10.431 9.127 3.164 -0.1330 1.4679 -1.4051 +27148TIP3 OH236835 3.337 11.552 3.620 -0.2781 0.3155 -0.1948 +27148TIP3 H136836 3.245 11.541 3.642 -0.4686 -0.0697 -1.1069 +27148TIP3 H236837 3.336 11.590 3.532 0.3961 -1.8691 -1.2217 +27149TIP3 OH236838 0.607 3.654 2.021 0.2823 -0.4744 0.5219 +27149TIP3 H136839 0.542 3.641 1.951 1.1532 -1.0674 -0.2025 +27149TIP3 H236840 0.557 3.690 2.094 -1.1196 -2.1309 0.4354 +27150TIP3 OH236841 6.214 2.004 0.210 0.1879 -0.4244 0.4281 +27150TIP3 H136842 6.185 2.002 0.301 0.4106 -0.8283 0.4908 +27150TIP3 H236843 6.246 2.093 0.197 -1.4776 0.1790 0.2310 +27151TIP3 OH236844 10.243 1.549 19.941 0.3320 0.0784 -0.2261 +27151TIP3 H136845 10.300 1.474 19.924 1.9838 1.5320 -1.3623 +27151TIP3 H236846 10.277 1.587 20.022 -1.2889 -1.0557 1.0499 +27152TIP3 OH236847 6.922 8.383 0.941 0.3178 0.5078 -0.0527 +27152TIP3 H136848 6.841 8.389 0.992 -0.0810 -2.4203 -0.1689 +27152TIP3 H236849 6.923 8.463 0.888 -2.6790 0.4897 -0.3061 +27153TIP3 OH236850 10.890 8.928 0.839 -0.0496 -0.1048 0.8110 +27153TIP3 H136851 10.893 9.009 0.788 2.2622 0.5285 1.8259 +27153TIP3 H236852 10.805 8.930 0.882 0.0009 1.8694 0.9160 +27154TIP3 OH236853 6.265 9.057 0.643 0.0580 -0.4691 0.5410 +27154TIP3 H136854 6.205 9.006 0.697 0.6314 -2.6328 -0.6967 +27154TIP3 H236855 6.228 9.053 0.555 2.6915 -3.4629 -0.6703 +27155TIP3 OH236856 5.282 0.701 22.360 0.5848 0.5440 -0.1325 +27155TIP3 H136857 5.301 0.713 22.453 -0.9665 1.1547 0.1259 +27155TIP3 H236858 5.333 0.624 22.335 1.0351 0.3798 1.2070 +27156TIP3 OH236859 11.265 10.245 20.963 0.1234 -0.1621 -0.5470 +27156TIP3 H136860 11.352 10.275 20.937 -1.0682 3.3385 -1.0932 +27156TIP3 H236861 11.242 10.301 21.037 -1.3854 -1.5032 0.0339 +27157TIP3 OH236862 6.687 10.975 0.423 0.0555 0.5428 0.1475 +27157TIP3 H136863 6.726 11.012 0.502 2.7673 0.7940 -1.1915 +27157TIP3 H236864 6.718 11.032 0.352 0.4611 -1.5415 -1.4471 +27158TIP3 OH236865 3.774 10.507 22.887 -0.1652 0.6180 0.2072 +27158TIP3 H136866 3.832 10.455 22.832 0.0635 -0.0752 1.0895 +27158TIP3 H236867 3.710 10.444 22.920 0.1108 0.8841 1.2797 +27159TIP3 OH236868 8.009 10.751 2.044 0.0451 -0.0423 0.2784 +27159TIP3 H136869 8.008 10.741 2.139 0.4166 1.9665 0.5354 +27159TIP3 H236870 8.102 10.762 2.022 -0.1581 1.0270 -0.1040 +27160TIP3 OH236871 4.823 10.779 19.891 0.1255 -0.0071 0.4923 +27160TIP3 H136872 4.910 10.741 19.902 -0.2174 -1.2001 -0.6081 +27160TIP3 H236873 4.838 10.859 19.840 0.7141 0.5936 1.5836 +27161TIP3 OH236874 7.891 8.911 22.171 0.7834 0.5105 -0.2442 +27161TIP3 H136875 7.919 8.982 22.229 0.3265 1.0909 -0.7243 +27161TIP3 H236876 7.938 8.928 22.089 -1.1674 1.7004 -1.1880 +27162TIP3 OH236877 9.126 9.251 1.332 -0.0855 0.2690 0.7020 +27162TIP3 H136878 9.052 9.215 1.284 -0.6631 0.3911 1.4789 +27162TIP3 H236879 9.168 9.175 1.372 -0.9906 0.3753 1.9038 +27163TIP3 OH236880 9.566 2.262 20.035 0.1216 -0.4878 -0.1861 +27163TIP3 H136881 9.602 2.175 20.048 -0.1965 -0.4295 1.2013 +27163TIP3 H236882 9.543 2.265 19.942 -1.1735 -2.3932 0.0286 +27164TIP3 OH236883 10.388 11.354 22.083 0.3856 -0.8075 0.2227 +27164TIP3 H136884 10.343 11.275 22.053 -2.4307 -0.0905 2.1044 +27164TIP3 H236885 10.415 11.399 22.002 -5.3963 0.2885 -1.5828 +27165TIP3 OH236886 5.135 7.315 0.869 -0.4977 0.5876 0.1592 +27165TIP3 H136887 5.189 7.355 0.801 0.7962 -0.3737 0.5738 +27165TIP3 H236888 5.164 7.358 0.950 -2.1377 1.8408 0.1280 +27166TIP3 OH236889 7.667 6.691 4.543 -0.1886 0.1100 0.5892 +27166TIP3 H136890 7.715 6.645 4.474 0.3521 -0.0025 1.0301 +27166TIP3 H236891 7.612 6.624 4.583 0.9806 -0.3111 1.5731 +27167TIP3 OH236892 0.898 2.224 0.694 -0.4515 0.3003 -0.0994 +27167TIP3 H136893 0.940 2.226 0.780 1.8939 -0.0539 -1.1528 +27167TIP3 H236894 0.963 2.263 0.635 -0.8839 -1.7870 -2.1122 +27168TIP3 OH236895 0.148 0.100 3.286 -0.0474 -0.2073 0.2424 +27168TIP3 H136896 0.170 0.007 3.285 -0.6860 -0.3518 -0.7431 +27168TIP3 H236897 0.187 0.135 3.206 1.3347 0.6595 1.2509 +27169TIP3 OH236898 5.835 4.778 20.639 -0.2390 0.1020 -0.2612 +27169TIP3 H136899 5.864 4.687 20.639 0.2442 0.2488 0.5504 +27169TIP3 H236900 5.829 4.802 20.731 -0.0856 0.9766 -0.4651 +27170TIP3 OH236901 7.788 11.438 1.621 0.2248 0.6174 0.2372 +27170TIP3 H136902 7.763 11.345 1.626 0.2689 0.6589 1.4052 +27170TIP3 H236903 7.858 11.440 1.556 -1.3641 0.1908 -1.6028 +27171TIP3 OH236904 8.473 2.804 23.498 -0.5365 -0.1239 -0.4645 +27171TIP3 H136905 8.540 2.831 23.436 -1.2481 0.6380 -0.9041 +27171TIP3 H236906 8.392 2.840 23.464 -0.7558 1.5785 1.6518 +27172TIP3 OH236907 4.403 8.091 20.706 -0.2207 -0.1382 0.5949 +27172TIP3 H136908 4.428 8.135 20.624 -4.0663 -1.7940 -1.7399 +27172TIP3 H236909 4.438 8.002 20.697 0.9028 0.1617 1.6951 +27173TIP3 OH236910 11.472 1.287 4.328 0.0130 -0.4509 0.8048 +27173TIP3 H136911 11.521 1.225 4.273 0.4948 -0.6214 1.4146 +27173TIP3 H236912 11.406 1.323 4.270 1.5428 0.5982 -0.3504 +27174TIP3 OH236913 6.972 1.519 19.029 -0.0062 0.3847 0.0829 +27174TIP3 H136914 6.894 1.489 18.982 -0.0609 0.3365 0.2026 +27174TIP3 H236915 6.992 1.604 18.990 -0.0616 0.3540 -0.0151 +27175TIP3 OH236916 8.551 5.240 1.638 -0.2997 0.1296 0.1569 +27175TIP3 H136917 8.570 5.224 1.730 0.9608 3.2452 0.5656 +27175TIP3 H236918 8.475 5.184 1.619 -1.6096 0.5315 3.4907 +27176TIP3 OH236919 1.557 9.451 19.963 -0.0977 -0.7420 0.5165 +27176TIP3 H136920 1.616 9.398 19.909 -0.7932 -0.3630 -0.6491 +27176TIP3 H236921 1.531 9.522 19.906 1.6060 1.5061 2.3482 +27177TIP3 OH236922 1.377 6.377 19.355 0.0670 -0.1425 -0.3637 +27177TIP3 H136923 1.426 6.330 19.288 -0.6438 -0.3132 -0.7694 +27177TIP3 H236924 1.307 6.317 19.381 -0.0436 0.1692 0.0816 +27178TIP3 OH236925 1.139 8.433 23.335 0.2418 -0.7827 0.1767 +27178TIP3 H136926 1.167 8.464 23.249 -2.1540 -1.3617 -0.9199 +27178TIP3 H236927 1.133 8.338 23.325 -2.2556 -0.7021 0.1556 +27179TIP3 OH236928 4.586 4.860 21.250 0.3869 0.9079 -0.3276 +27179TIP3 H136929 4.544 4.796 21.307 1.5281 -1.1078 -1.6409 +27179TIP3 H236930 4.659 4.895 21.302 -0.7241 1.7792 0.6772 +27180TIP3 OH236931 8.697 5.138 22.786 0.2896 -0.2625 -0.0761 +27180TIP3 H136932 8.606 5.112 22.773 0.3507 -0.6345 0.2086 +27180TIP3 H236933 8.718 5.193 22.711 -0.2337 0.0004 -0.0339 +27181TIP3 OH236934 5.262 2.578 3.416 0.1298 0.0263 -0.5187 +27181TIP3 H136935 5.267 2.517 3.489 1.1715 0.7210 0.0069 +27181TIP3 H236936 5.175 2.563 3.379 -0.2864 -0.5658 0.6501 +27182TIP3 OH236937 11.064 6.372 1.589 -0.3444 0.0463 -0.5460 +27182TIP3 H136938 11.142 6.388 1.535 -0.1435 -1.3924 -0.7138 +27182TIP3 H236939 11.003 6.441 1.563 0.2808 0.2341 -1.5823 +27183TIP3 OH236940 7.085 5.193 19.897 0.0955 -0.2551 0.5674 +27183TIP3 H136941 7.158 5.132 19.910 1.0783 1.0278 1.2781 +27183TIP3 H236942 7.074 5.196 19.802 1.3104 -0.0895 0.4180 +27184TIP3 OH236943 8.544 0.621 21.860 -0.3351 0.0512 0.0049 +27184TIP3 H136944 8.498 0.621 21.944 2.7343 -0.6801 1.8887 +27184TIP3 H236945 8.604 0.695 21.866 -1.0358 0.8642 -2.2377 +27185TIP3 OH236946 4.899 -0.025 3.553 0.0455 -0.1282 0.0302 +27185TIP3 H136947 4.853 0.055 3.578 -1.4808 -0.4515 -1.5708 +27185TIP3 H236948 4.988 -0.013 3.587 -0.5968 1.5009 1.2654 +27186TIP3 OH236949 7.965 6.010 1.434 0.1536 0.1101 0.0485 +27186TIP3 H136950 7.961 5.975 1.345 -1.0307 -0.0899 0.1594 +27186TIP3 H236951 8.010 6.094 1.425 -0.8908 0.5966 -0.9327 +27187TIP3 OH236952 0.164 4.645 21.011 -0.1785 -0.4100 0.1134 +27187TIP3 H136953 0.137 4.696 20.935 -0.6347 -2.5352 -1.2562 +27187TIP3 H236954 0.148 4.554 20.985 0.0940 -1.2373 2.6020 +27188TIP3 OH236955 9.964 7.988 21.348 -0.3175 0.3436 0.4644 +27188TIP3 H136956 10.038 8.026 21.396 0.4319 -1.4335 0.7954 +27188TIP3 H236957 9.891 7.991 21.409 1.2679 -4.6171 3.2297 +27189TIP3 OH236958 2.359 5.373 21.008 0.2410 -0.1195 -0.1702 +27189TIP3 H136959 2.342 5.378 21.102 -1.1195 -0.0830 -0.3981 +27189TIP3 H236960 2.298 5.307 20.976 1.8642 -1.3945 -0.7894 +27190TIP3 OH236961 0.408 2.546 1.624 -0.1031 -0.1510 -0.4215 +27190TIP3 H136962 0.407 2.534 1.529 -0.8615 0.6831 -0.5334 +27190TIP3 H236963 0.432 2.637 1.637 0.9734 -0.5131 0.2338 +27191TIP3 OH236964 10.609 9.624 1.958 0.4043 -0.1000 0.0743 +27191TIP3 H136965 10.593 9.700 1.901 -0.4233 0.3798 0.9096 +27191TIP3 H236966 10.672 9.656 2.022 1.1671 -0.5712 -0.4358 +27192TIP3 OH236967 3.061 4.472 21.535 0.1727 -0.5353 0.0332 +27192TIP3 H136968 2.985 4.441 21.485 0.2621 -0.6765 -0.0170 +27192TIP3 H236969 3.024 4.531 21.601 0.0267 -0.5532 -0.0325 +27193TIP3 OH236970 1.619 9.815 23.409 0.0619 -0.3091 0.8180 +27193TIP3 H136971 1.629 9.776 23.496 -0.4596 1.8467 1.9201 +27193TIP3 H236972 1.526 9.836 23.403 -0.0301 -1.0245 -0.5610 +27194TIP3 OH236973 3.942 9.439 21.233 0.6081 -0.0926 0.0378 +27194TIP3 H136974 3.996 9.362 21.220 -0.3564 -0.5065 -1.8907 +27194TIP3 H236975 3.968 9.499 21.163 0.7436 1.0204 0.9959 +27195TIP3 OH236976 2.612 5.840 23.326 0.3644 -0.4286 0.2152 +27195TIP3 H136977 2.677 5.903 23.357 -0.5659 1.0076 -0.6604 +27195TIP3 H236978 2.528 5.875 23.353 -0.2797 -0.5044 -1.5363 +27196TIP3 OH236979 11.630 11.313 23.007 0.5855 0.0838 -0.3369 +27196TIP3 H136980 11.599 11.294 22.919 1.7361 0.0804 -0.7642 +27196TIP3 H236981 11.695 11.245 23.025 0.3455 0.0647 0.5322 +27197TIP3 OH236982 10.971 10.812 23.564 0.4415 0.3754 0.7795 +27197TIP3 H136983 10.975 10.717 23.574 -0.4603 0.1272 -0.9013 +27197TIP3 H236984 11.062 10.839 23.550 0.8644 -0.0495 2.5961 +27198TIP3 OH236985 8.685 9.653 3.278 0.1839 0.3021 -0.1082 +27198TIP3 H136986 8.755 9.714 3.253 0.6740 0.4255 1.4425 +27198TIP3 H236987 8.611 9.676 3.221 0.7096 1.6037 -0.3052 +27199TIP3 OH236988 2.523 3.399 22.399 -0.3499 0.5772 0.4686 +27199TIP3 H136989 2.481 3.476 22.359 0.4213 0.4873 -0.5413 +27199TIP3 H236990 2.487 3.396 22.488 -1.8334 0.9872 -0.0957 +27200TIP3 OH236991 10.685 5.262 21.726 -0.6553 0.1731 0.1658 +27200TIP3 H136992 10.671 5.201 21.798 -2.8268 -2.8133 -2.4555 +27200TIP3 H236993 10.603 5.310 21.717 -1.8630 -2.0639 -2.2800 +27201TIP3 OH236994 0.154 3.463 21.365 -0.0730 0.4321 0.3201 +27201TIP3 H136995 0.072 3.467 21.414 -0.1730 -0.6630 0.2581 +27201TIP3 H236996 0.199 3.545 21.386 -2.3313 2.3566 -1.6935 +27202TIP3 OH236997 8.624 0.589 22.647 -0.4908 0.0033 -0.3974 +27202TIP3 H136998 8.613 0.683 22.634 1.8344 0.3141 -0.5139 +27202TIP3 H236999 8.686 0.562 22.579 -1.8251 -1.8243 -0.9754 +27203TIP3 OH237000 1.631 1.321 1.394 0.1120 0.1764 -0.4072 +27203TIP3 H137001 1.680 1.389 1.441 -1.6760 0.8069 0.6640 +27203TIP3 H237002 1.594 1.266 1.463 -1.3589 0.2499 -1.0820 +27204TIP3 OH237003 5.119 2.251 0.804 -0.0015 -0.0819 -0.2421 +27204TIP3 H137004 5.086 2.237 0.893 -1.4592 0.3731 -0.6819 +27204TIP3 H237005 5.098 2.169 0.758 0.5380 -0.2274 -0.2298 +27205TIP3 OH237006 3.295 6.303 1.781 -0.3658 -0.5293 -0.3404 +27205TIP3 H137007 3.258 6.343 1.860 0.3657 0.1413 -0.3229 +27205TIP3 H237008 3.227 6.243 1.751 -0.5464 -1.0251 0.9621 +27206TIP3 OH237009 8.496 8.291 3.019 0.1423 0.1751 0.3842 +27206TIP3 H137010 8.485 8.237 2.941 -1.5808 -1.2231 1.5127 +27206TIP3 H237011 8.422 8.351 3.018 2.4231 3.2926 -1.2657 +27207TIP3 OH237012 7.272 7.107 3.980 0.2235 0.3784 0.2868 +27207TIP3 H137013 7.257 7.025 4.026 0.1204 1.4542 2.2952 +27207TIP3 H237014 7.191 7.156 3.992 0.9538 1.5123 0.8069 +27208TIP3 OH237015 7.693 5.908 1.424 0.2939 -0.1522 0.4097 +27208TIP3 H137016 7.719 5.997 1.446 2.2621 -0.0498 -1.9685 +27208TIP3 H237017 7.688 5.862 1.508 -0.0565 1.9803 1.6043 +27209TIP3 OH237018 0.708 5.481 22.729 0.8877 -0.5492 -0.1066 +27209TIP3 H137019 0.766 5.491 22.653 0.1263 1.7281 -0.4735 +27209TIP3 H237020 0.640 5.547 22.716 1.2778 0.6635 3.0429 +27210TIP3 OH237021 2.123 0.830 2.151 -0.2100 0.2476 -1.1259 +27210TIP3 H137022 2.049 0.779 2.183 -0.5901 0.8258 -1.0763 +27210TIP3 H237023 2.180 0.840 2.227 -1.5226 2.3582 -0.3543 +27211TIP3 OH237024 8.241 4.871 2.031 -0.1668 0.0167 0.5825 +27211TIP3 H137025 8.230 4.782 1.996 0.4085 -0.0727 0.6245 +27211TIP3 H237026 8.152 4.906 2.034 -0.3158 -0.2466 -0.2616 +27212TIP3 OH237027 9.905 7.439 2.254 -0.1333 -0.3181 -0.0636 +27212TIP3 H137028 9.825 7.412 2.299 -0.1505 1.5228 1.1189 +27212TIP3 H237029 9.964 7.466 2.325 0.9416 -0.1296 -1.0005 +27213TIP3 OH237030 2.880 4.494 1.268 -0.1757 0.0349 0.0567 +27213TIP3 H137031 2.887 4.514 1.361 1.2287 -1.7545 0.3900 +27213TIP3 H237032 2.842 4.406 1.265 1.0172 -0.4710 -0.9934 +27214TIP3 OH237033 7.046 2.136 22.761 -0.1462 -0.3192 -0.1080 +27214TIP3 H137034 7.107 2.178 22.821 -1.1220 1.8492 -0.5591 +27214TIP3 H237035 7.036 2.198 22.688 -2.5519 -0.7616 -0.2438 +27215TIP3 OH237036 0.254 3.751 21.493 -0.3063 -0.0916 -0.1815 +27215TIP3 H137037 0.313 3.721 21.563 -0.3174 1.8252 0.7047 +27215TIP3 H237038 0.175 3.779 21.539 -1.1267 -0.6846 -1.1822 +27216TIP3 OH237039 3.794 3.112 20.345 0.4475 -0.8888 0.5474 +27216TIP3 H137040 3.790 3.169 20.269 -1.1242 -2.7330 -0.8479 +27216TIP3 H237041 3.885 3.116 20.374 1.0911 -0.1835 -1.4613 +27217TIP3 OH237042 4.012 8.473 22.741 -0.0195 -0.2430 0.4384 +27217TIP3 H137043 3.935 8.420 22.724 -0.0302 -0.5722 1.4451 +27217TIP3 H237044 3.995 8.556 22.695 -0.1600 -0.9547 -0.8338 +27218TIP3 OH237045 7.504 1.890 22.407 0.1714 0.0447 -0.3508 +27218TIP3 H137046 7.428 1.946 22.389 0.2549 -0.2172 -1.6781 +27218TIP3 H237047 7.467 1.814 22.453 -0.0400 0.8586 0.8568 +27219TIP3 OH237048 10.947 2.597 2.592 -0.2146 -0.0832 -0.4094 +27219TIP3 H137049 11.002 2.579 2.516 0.3261 0.5148 -0.1739 +27219TIP3 H237050 10.858 2.585 2.560 -0.0656 1.3021 -1.4965 +27220TIP3 OH237051 5.780 2.117 1.494 0.4079 0.0656 -0.3649 +27220TIP3 H137052 5.859 2.078 1.532 -0.3757 -2.6900 -1.3175 +27220TIP3 H237053 5.795 2.112 1.400 -1.1007 -1.0925 -0.5815 +27221TIP3 OH237054 7.142 4.677 0.517 -0.2290 -0.1978 -0.8887 +27221TIP3 H137055 7.216 4.699 0.460 -1.1419 0.3384 -1.8965 +27221TIP3 H237056 7.165 4.592 0.554 1.7439 0.7719 0.2948 +27222TIP3 OH237057 9.144 2.732 23.050 -0.8845 0.0717 -0.3414 +27222TIP3 H137058 9.129 2.823 23.027 0.9241 0.7659 1.0071 +27222TIP3 H237059 9.098 2.720 23.133 0.4790 0.3449 0.4747 +27223TIP3 OH237060 9.365 7.937 23.251 -0.0882 0.0382 0.2210 +27223TIP3 H137061 9.455 7.956 23.279 0.1117 -0.7074 0.1257 +27223TIP3 H237062 9.351 7.995 23.176 0.5926 -0.3681 -0.2401 +27224TIP3 OH237063 6.464 10.353 1.207 -0.4355 0.8059 0.1191 +27224TIP3 H137064 6.446 10.311 1.123 -2.5016 0.7823 0.5305 +27224TIP3 H237065 6.531 10.297 1.247 0.8336 1.0059 -1.6067 +27225TIP3 OH237066 8.937 6.728 20.507 0.1279 -0.0266 -0.0322 +27225TIP3 H137067 8.998 6.655 20.505 1.3446 0.9333 0.6580 +27225TIP3 H237068 8.962 6.779 20.584 0.1533 1.7989 -1.1797 +27226TIP3 OH237069 10.857 9.898 1.378 -0.3709 0.0462 0.5656 +27226TIP3 H137070 10.871 9.804 1.366 0.8605 0.3158 -0.3394 +27226TIP3 H237071 10.792 9.921 1.312 -0.2101 -0.0694 0.3635 +27227TIP3 OH237072 2.343 9.080 3.208 0.3399 0.2740 -0.0620 +27227TIP3 H137073 2.360 9.005 3.265 0.4001 0.0706 -0.3461 +27227TIP3 H237074 2.406 9.147 3.236 1.5009 -0.3929 -0.9631 +27228TIP3 OH237075 10.011 2.201 1.786 -0.4008 -0.3163 0.1578 +27228TIP3 H137076 10.103 2.177 1.794 -0.5840 -0.8174 0.8686 +27228TIP3 H237077 9.974 2.135 1.728 0.2319 1.4376 -2.4085 +27229TIP3 OH237078 7.593 6.787 22.734 -0.5596 -0.2985 0.1500 +27229TIP3 H137079 7.680 6.776 22.771 -1.3827 0.5459 2.5724 +27229TIP3 H237080 7.594 6.737 22.653 2.3669 0.2707 -0.2681 +27230TIP3 OH237081 9.099 3.877 20.800 0.3161 0.1219 0.1740 +27230TIP3 H137082 9.100 3.796 20.850 -0.3167 0.7670 1.2630 +27230TIP3 H237083 9.124 3.945 20.863 -0.2222 0.9147 -0.4442 +27231TIP3 OH237084 4.185 6.733 20.809 0.4154 -0.6001 -0.6935 +27231TIP3 H137085 4.178 6.815 20.761 0.6341 -0.1674 0.0089 +27231TIP3 H237086 4.232 6.755 20.889 -0.2505 -1.2432 -0.1071 +27232TIP3 OH237087 9.853 5.623 1.021 0.0700 -0.2043 -0.1065 +27232TIP3 H137088 9.924 5.669 1.065 0.0198 -0.3498 0.1274 +27232TIP3 H237089 9.774 5.655 1.064 -0.0395 0.3018 -0.6768 +27233TIP3 OH237090 0.264 8.563 22.082 0.1238 0.0459 0.3876 +27233TIP3 H137091 0.230 8.567 22.171 1.7384 -0.3739 1.0562 +27233TIP3 H237092 0.347 8.611 22.086 0.7012 -0.8301 -0.6502 +27234TIP3 OH237093 9.504 8.833 4.300 0.2092 -0.2676 0.3071 +27234TIP3 H137094 9.425 8.828 4.247 0.8980 0.0263 -0.7855 +27234TIP3 H237095 9.481 8.892 4.372 -0.4911 0.0122 -0.1359 +27235TIP3 OH237096 5.580 7.348 20.503 -0.1874 0.2176 0.0113 +27235TIP3 H137097 5.572 7.289 20.579 -0.8938 0.3642 0.0571 +27235TIP3 H237098 5.660 7.320 20.460 -0.9625 -1.4101 -0.4825 +27236TIP3 OH237099 1.725 7.782 0.268 0.0225 0.3523 0.4451 +27236TIP3 H137100 1.686 7.739 0.344 -2.7813 0.4416 -0.8125 +27236TIP3 H237101 1.793 7.838 0.304 0.8133 -1.8156 2.5625 +27237TIP3 OH237102 6.208 8.325 3.756 -0.5811 0.0390 -0.5381 +27237TIP3 H137103 6.185 8.313 3.664 1.9591 -0.8870 -1.1114 +27237TIP3 H237104 6.217 8.419 3.767 0.3130 0.0825 -1.5669 +27238TIP3 OH237105 6.497 0.910 3.771 -0.2725 0.4528 -0.5982 +27238TIP3 H137106 6.519 0.868 3.854 4.2371 -1.2240 -2.3102 +27238TIP3 H237107 6.416 0.868 3.743 -0.4449 -0.8868 1.6600 +27239TIP3 OH237108 7.359 11.188 1.310 -0.2536 0.2765 0.2924 +27239TIP3 H137109 7.294 11.213 1.245 -1.3314 -0.1460 1.1886 +27239TIP3 H237110 7.358 11.092 1.309 0.4639 0.2633 0.2192 +27240TIP3 OH237111 10.127 8.661 0.097 0.6837 0.4140 0.0964 +27240TIP3 H137112 10.191 8.667 0.168 -1.6323 0.7922 2.3226 +27240TIP3 H237113 10.095 8.750 0.086 -1.7102 -0.1950 1.3816 +27241TIP3 OH237114 0.263 9.822 1.077 -0.5381 -0.1135 0.1107 +27241TIP3 H137115 0.201 9.850 1.145 -1.3777 -1.2064 -0.1759 +27241TIP3 H237116 0.293 9.904 1.037 0.0074 0.5565 1.7985 +27242TIP3 OH237117 3.044 10.123 3.088 0.3529 0.3295 0.4506 +27242TIP3 H137118 3.042 10.212 3.121 0.1290 0.2701 0.6038 +27242TIP3 H237119 3.117 10.121 3.026 -0.3180 0.9071 -0.3822 +27243TIP3 OH237120 1.366 3.366 0.515 -0.2187 0.1789 0.4069 +27243TIP3 H137121 1.324 3.285 0.487 0.2017 0.1957 -0.3035 +27243TIP3 H237122 1.346 3.429 0.445 0.2930 0.4083 0.4596 +27244TIP3 OH237123 3.350 1.703 1.951 -0.1065 -0.0256 0.2756 +27244TIP3 H137124 3.319 1.648 1.879 -0.4902 -0.3960 0.7133 +27244TIP3 H237125 3.275 1.756 1.975 -0.1377 -0.2685 0.7345 +27245TIP3 OH237126 3.451 11.433 22.067 -0.5144 -0.2597 -0.0249 +27245TIP3 H137127 3.485 11.383 21.992 0.6393 0.1657 0.1917 +27245TIP3 H237128 3.435 11.368 22.135 0.4826 -0.4162 0.0768 +27246TIP3 OH237129 2.015 3.999 22.757 -0.4491 -0.2499 -0.0926 +27246TIP3 H137130 2.102 3.964 22.735 -0.5785 -2.8752 2.9091 +27246TIP3 H237131 1.955 3.952 22.698 -0.0446 0.4603 -1.1158 +27247TIP3 OH237132 10.419 4.111 22.383 -0.0905 0.4156 -0.3885 +27247TIP3 H137133 10.428 4.123 22.289 0.6461 -0.6964 -0.4758 +27247TIP3 H237134 10.503 4.075 22.411 -0.6571 -0.2332 0.5333 +27248TIP3 OH237135 3.470 2.354 22.821 0.3231 0.4248 -0.0561 +27248TIP3 H137136 3.448 2.270 22.782 1.8094 -1.2036 2.3544 +27248TIP3 H237137 3.404 2.414 22.787 -2.2054 -2.1813 -0.1343 +27249TIP3 OH237138 10.232 3.647 0.293 -0.0527 -0.0566 -0.2311 +27249TIP3 H137139 10.140 3.619 0.295 0.0765 -0.5506 -0.9520 +27249TIP3 H237140 10.237 3.717 0.358 -1.3865 1.4061 -1.6394 +27250TIP3 OH237141 9.896 8.576 1.814 0.7921 0.1209 -0.3238 +27250TIP3 H137142 9.972 8.542 1.860 1.0785 1.7399 0.4447 +27250TIP3 H237143 9.887 8.518 1.738 1.2374 -1.6457 0.9000 +27251TIP3 OH237144 11.344 11.029 1.794 -0.0560 0.0696 -0.2849 +27251TIP3 H137145 11.354 11.116 1.756 -3.1592 0.3238 -0.7768 +27251TIP3 H237146 11.353 11.043 1.888 0.3727 0.7337 -0.4152 +27252TIP3 OH237147 2.705 2.038 1.649 -0.3521 0.4261 0.6569 +27252TIP3 H137148 2.729 2.069 1.562 1.0388 2.9736 1.8604 +27252TIP3 H237149 2.736 1.947 1.651 0.3940 0.5975 -1.1972 +27253TIP3 OH237150 6.661 8.725 2.123 0.0812 0.2364 0.9386 +27253TIP3 H137151 6.651 8.706 2.030 -0.2847 0.1821 0.9858 +27253TIP3 H237152 6.730 8.790 2.128 0.2508 0.0774 0.6448 +27254TIP3 OH237153 3.125 1.824 22.399 -0.4130 -0.1291 0.0541 +27254TIP3 H137154 3.219 1.809 22.415 -0.6139 -1.0170 0.4312 +27254TIP3 H237155 3.081 1.752 22.443 -1.3528 0.9034 0.8622 +27255TIP3 OH237156 2.682 1.261 2.467 0.4743 -0.3247 -0.2791 +27255TIP3 H137157 2.685 1.245 2.561 0.8668 -1.5053 -0.4656 +27255TIP3 H237158 2.632 1.186 2.432 1.0002 -0.3153 -1.0803 +27256TIP3 OH237159 10.684 8.024 21.923 -0.4817 -0.4981 -0.3765 +27256TIP3 H137160 10.666 8.055 21.834 -0.6350 -0.3129 -0.2832 +27256TIP3 H237161 10.775 7.996 21.921 -0.8764 -1.8463 -0.9690 +27257TIP3 OH237162 6.986 11.026 2.810 0.1539 0.4035 -0.4680 +27257TIP3 H137163 6.981 10.931 2.797 1.8261 0.6366 -3.7309 +27257TIP3 H237164 6.938 11.062 2.735 -0.4227 2.1848 0.7058 +27258TIP3 OH237165 7.628 9.439 21.849 0.8170 -0.1934 -0.1465 +27258TIP3 H137166 7.654 9.347 21.838 1.8513 0.2601 -1.9890 +27258TIP3 H237167 7.560 9.453 21.783 -0.2495 0.0736 0.9712 +27259TIP3 OH237168 4.663 9.837 21.240 0.0507 -0.1065 -0.7476 +27259TIP3 H137169 4.676 9.774 21.169 0.3535 -0.2273 -0.5843 +27259TIP3 H237170 4.745 9.886 21.244 -0.0100 -0.0182 -0.5556 +27260TIP3 OH237171 5.829 5.048 23.128 -0.5123 -0.6275 0.5755 +27260TIP3 H137172 5.839 5.041 23.033 -0.1592 1.3517 0.4208 +27260TIP3 H237173 5.912 5.085 23.158 -0.7310 -0.9560 1.6346 +27261TIP3 OH237174 2.424 3.874 0.950 0.3506 -0.4552 0.0892 +27261TIP3 H137175 2.330 3.876 0.934 0.4276 3.5312 -1.0958 +27261TIP3 H237176 2.452 3.789 0.918 -2.4870 -0.7108 -2.1638 +27262TIP3 OH237177 3.705 8.206 20.670 -0.1247 0.4653 0.2220 +27262TIP3 H137178 3.663 8.286 20.639 -0.0875 0.5175 0.3069 +27262TIP3 H237179 3.638 8.162 20.722 -0.0880 0.5266 0.3209 +27263TIP3 OH237180 11.042 4.877 4.050 -0.0232 -0.3008 -0.4023 +27263TIP3 H137181 10.957 4.852 4.087 0.3065 1.6327 1.8936 +27263TIP3 H237182 11.025 4.960 4.005 0.6467 0.1820 0.2195 +27264TIP3 OH237183 2.579 7.016 22.456 0.0271 0.0208 -0.6855 +27264TIP3 H137184 2.664 7.036 22.415 0.1088 0.1341 -0.4638 +27264TIP3 H237185 2.557 6.929 22.424 0.6583 -0.3874 -0.0483 +27265TIP3 OH237186 4.299 10.455 21.489 -0.1413 0.0977 -0.1436 +27265TIP3 H137187 4.253 10.392 21.433 1.3882 -3.1548 1.8928 +27265TIP3 H237188 4.375 10.482 21.437 -0.0227 -1.0049 -0.5886 +27266TIP3 OH237189 9.615 4.455 21.062 -0.2226 0.1406 -0.6531 +27266TIP3 H137190 9.556 4.488 20.993 -0.5452 0.1248 -0.3903 +27266TIP3 H237191 9.557 4.404 21.119 0.0132 0.3027 -0.2722 +27267TIP3 OH237192 1.531 8.935 0.471 0.0473 -0.1567 0.2395 +27267TIP3 H137193 1.445 8.893 0.463 0.1885 -0.2849 -0.7414 +27267TIP3 H237194 1.582 8.873 0.523 -0.8110 0.5103 1.9391 +27268TIP3 OH237195 3.664 7.328 1.497 0.4513 0.4963 -0.3739 +27268TIP3 H137196 3.625 7.242 1.512 -0.0999 0.8236 0.0693 +27268TIP3 H237197 3.741 7.310 1.443 -0.3355 -0.1506 -1.3104 +27269TIP3 OH237198 6.614 11.276 0.612 -0.5832 -0.0094 -0.3228 +27269TIP3 H137199 6.557 11.316 0.546 -1.8458 0.2957 0.8962 +27269TIP3 H237200 6.561 11.206 0.649 -0.3249 0.5317 1.1158 +27270TIP3 OH237201 7.866 5.427 23.523 0.0267 -0.6663 0.1189 +27270TIP3 H137202 7.825 5.500 23.569 2.8832 1.0830 0.1306 +27270TIP3 H237203 7.931 5.393 23.586 -0.4916 -2.5473 -0.2954 +27271TIP3 OH237204 2.744 8.917 20.498 0.5460 -0.3211 0.6414 +27271TIP3 H137205 2.721 9.010 20.494 1.3569 -0.1533 -0.5069 +27271TIP3 H237206 2.839 8.915 20.490 0.4866 -1.2761 -0.0008 +27272TIP3 OH237207 6.932 -0.002 3.946 -0.1973 0.0407 -0.0763 +27272TIP3 H137208 6.944 0.093 3.940 0.4378 -0.0990 -1.4885 +27272TIP3 H237209 6.837 -0.014 3.945 -0.3072 0.5903 -2.3572 +27273TIP3 OH237210 2.305 11.098 22.639 -0.0647 -0.1564 -0.2195 +27273TIP3 H137211 2.387 11.149 22.641 0.1188 -0.4478 -0.2413 +27273TIP3 H237212 2.331 11.013 22.603 -0.1633 -0.6260 0.7867 +27274TIP3 OH237213 6.463 6.328 21.581 0.2657 -0.0577 0.8281 +27274TIP3 H137214 6.548 6.294 21.611 -0.6198 -1.7705 1.5521 +27274TIP3 H237215 6.401 6.258 21.601 -1.2128 0.8357 -0.4015 +27275TIP3 OH237216 3.464 0.493 21.684 -0.4116 0.0806 0.3567 +27275TIP3 H137217 3.442 0.576 21.640 -0.4611 -0.1714 -0.0969 +27275TIP3 H237218 3.546 0.466 21.643 -0.2662 0.0282 0.6792 +27276TIP3 OH237219 0.240 10.281 1.090 -0.0238 -0.5583 -0.5190 +27276TIP3 H137220 0.163 10.293 1.144 -0.6620 1.7579 -1.8219 +27276TIP3 H237221 0.309 10.330 1.134 0.1117 -0.7632 -0.5028 +27277TIP3 OH237222 4.047 2.057 1.486 0.7986 -0.2730 0.3532 +27277TIP3 H137223 4.004 2.021 1.409 -1.0100 2.0705 0.1562 +27277TIP3 H237224 4.138 2.028 1.479 0.5073 -0.7421 -2.2517 +27278TIP3 OH237225 4.698 6.370 0.656 -0.5470 0.1278 -0.4621 +27278TIP3 H137226 4.760 6.302 0.629 0.5928 0.9781 -0.1046 +27278TIP3 H237227 4.732 6.450 0.615 -1.3763 0.6340 -0.1805 +27279TIP3 OH237228 11.045 3.460 23.450 0.2792 -0.0289 0.4562 +27279TIP3 H137229 11.112 3.430 23.388 0.1995 -1.5590 1.0844 +27279TIP3 H237230 10.967 3.472 23.396 0.7441 0.6815 -0.0855 +27280TIP3 OH237231 1.939 0.739 1.758 -0.3447 -1.0640 -0.6260 +27280TIP3 H137232 1.958 0.692 1.677 0.7183 -0.4413 -0.7561 +27280TIP3 H237233 2.004 0.709 1.820 0.4801 0.3416 -0.7710 +27281TIP3 OH237234 9.326 10.308 1.792 0.3613 0.0634 0.4573 +27281TIP3 H137235 9.359 10.361 1.719 -1.1808 -1.7779 -1.6876 +27281TIP3 H237236 9.344 10.218 1.767 -1.1266 -0.6870 1.8926 +27282TIP3 OH237237 3.493 9.714 21.745 0.0268 -0.5758 0.4618 +27282TIP3 H137238 3.504 9.641 21.684 1.0034 -0.4304 0.4555 +27282TIP3 H237239 3.462 9.673 21.825 0.7241 -1.0263 0.5107 +27283TIP3 OH237240 4.548 2.270 20.704 -0.0331 0.0529 -0.0968 +27283TIP3 H137241 4.635 2.307 20.718 -0.6351 1.1256 1.0202 +27283TIP3 H237242 4.492 2.347 20.690 -0.4899 -0.7024 -2.8403 +27284TIP3 OH237243 0.650 5.046 21.705 -0.0320 0.9584 0.8291 +27284TIP3 H137244 0.652 4.980 21.636 0.8332 0.5794 1.1950 +27284TIP3 H237245 0.735 5.038 21.748 0.3496 2.7271 0.5061 +27285TIP3 OH237246 5.173 0.599 21.809 -0.0783 0.2517 0.5212 +27285TIP3 H137247 5.096 0.610 21.865 0.7252 1.4363 1.4502 +27285TIP3 H237248 5.248 0.616 21.867 0.8147 0.8558 -0.7571 +27286TIP3 OH237249 8.122 6.835 19.684 0.1973 0.2465 0.2376 +27286TIP3 H137250 8.208 6.866 19.654 0.7364 0.1298 1.5472 +27286TIP3 H237251 8.083 6.793 19.608 1.7957 -0.7103 -0.1075 +27287TIP3 OH237252 0.336 1.969 4.192 -0.6790 0.1254 0.7270 +27287TIP3 H137253 0.245 1.942 4.179 -0.9285 0.7697 1.0850 +27287TIP3 H237254 0.349 2.040 4.129 -0.0243 -0.8242 -0.2257 +27288TIP3 OH237255 3.810 1.343 22.724 -0.3518 0.0019 0.1453 +27288TIP3 H137256 3.738 1.384 22.772 -0.3297 1.1712 -0.7782 +27288TIP3 H237257 3.820 1.396 22.645 -0.4380 -1.8961 -1.2174 +27289TIP3 OH237258 7.723 3.022 23.150 0.0267 0.1677 -0.1691 +27289TIP3 H137259 7.631 2.996 23.156 0.6843 -2.0970 1.4597 +27289TIP3 H237260 7.753 3.025 23.241 1.8378 -0.2651 -0.7111 +27290TIP3 OH237261 11.009 3.128 20.151 -0.5101 0.1619 0.3656 +27290TIP3 H137262 10.960 3.047 20.160 -0.7047 0.3284 0.8234 +27290TIP3 H237263 10.948 3.189 20.110 -0.2242 -0.0450 -0.3899 +27291TIP3 OH237264 2.403 0.228 3.492 -0.2683 -0.3009 -0.5127 +27291TIP3 H137265 2.470 0.274 3.542 -1.1957 0.2071 0.3077 +27291TIP3 H237266 2.415 0.136 3.514 -0.0471 -0.1781 -0.1157 +27292TIP3 OH237267 5.639 7.554 1.552 0.4083 -0.1779 0.1599 +27292TIP3 H137268 5.683 7.638 1.538 0.6866 -0.4987 -0.9657 +27292TIP3 H237269 5.616 7.555 1.645 1.8535 0.4437 0.5430 +27293TIP3 OH237270 10.005 11.142 1.306 0.4903 0.3926 0.1830 +27293TIP3 H137271 9.949 11.199 1.359 1.7989 1.7143 0.2184 +27293TIP3 H237272 10.067 11.202 1.264 1.8030 -0.9813 0.0616 +27294TIP3 OH237273 10.482 10.905 3.086 0.3757 0.1867 -0.3248 +27294TIP3 H137274 10.540 10.887 3.012 0.0093 -0.7516 -0.3991 +27294TIP3 H237275 10.533 10.962 3.143 1.6357 -1.1558 -0.0676 +27295TIP3 OH237276 5.863 10.150 4.104 0.6426 0.3077 -0.1640 +27295TIP3 H137277 5.855 10.231 4.154 -2.4123 -0.4618 0.8171 +27295TIP3 H237278 5.898 10.086 4.166 2.7198 0.7242 -0.8396 +27296TIP3 OH237279 1.013 3.525 19.218 0.2528 -0.1225 -0.0533 +27296TIP3 H137280 1.009 3.518 19.122 0.0203 0.6507 -0.1055 +27296TIP3 H237281 0.952 3.595 19.239 0.6576 0.0263 0.6307 +27297TIP3 OH237282 10.869 10.240 0.921 0.3891 0.0910 -0.2079 +27297TIP3 H137283 10.868 10.239 1.017 1.1590 -2.5857 -0.1493 +27297TIP3 H237284 10.945 10.293 0.898 0.6832 0.0636 0.6775 +27298TIP3 OH237285 9.352 0.661 3.475 0.4626 -0.6456 -0.5047 +27298TIP3 H137286 9.415 0.588 3.476 1.1476 -0.0689 -0.8821 +27298TIP3 H237287 9.289 0.637 3.408 0.8586 -0.7580 -0.8419 +27299TIP3 OH237288 11.294 4.763 20.265 0.5118 0.9460 0.3274 +27299TIP3 H137289 11.282 4.747 20.172 -2.6064 2.4671 0.3568 +27299TIP3 H237290 11.263 4.683 20.308 0.0111 1.0267 0.1137 +27300TIP3 OH237291 10.047 10.291 2.262 0.2637 0.5627 0.5890 +27300TIP3 H137292 10.046 10.382 2.233 -0.5730 0.2356 -0.4406 +27300TIP3 H237293 9.972 10.284 2.322 -1.2073 -0.0269 -1.2426 +27301TIP3 OH237294 3.642 9.446 20.416 -0.5051 -0.7735 -0.1148 +27301TIP3 H137295 3.655 9.358 20.452 -0.1985 -0.6987 -0.0385 +27301TIP3 H237296 3.702 9.501 20.466 -1.3645 -0.3501 0.4824 +27302TIP3 OH237297 9.571 1.896 0.737 0.3286 0.7676 0.5608 +27302TIP3 H137298 9.648 1.859 0.780 0.6103 -0.8739 -1.2492 +27302TIP3 H237299 9.506 1.903 0.807 0.8162 -1.6466 1.3425 +27303TIP3 OH237300 2.168 9.817 19.926 0.3784 0.1161 0.0109 +27303TIP3 H137301 2.101 9.863 19.876 3.0968 1.9047 -2.2932 +27303TIP3 H237302 2.196 9.881 19.992 -1.0199 -1.1186 1.8992 +27304TIP3 OH237303 10.151 10.022 0.627 -1.0213 -0.2931 0.4470 +27304TIP3 H137304 10.212 9.948 0.623 0.3835 0.7602 1.3491 +27304TIP3 H237305 10.066 9.982 0.645 -0.6978 -1.8427 -1.2039 +27305TIP3 OH237306 4.475 7.617 22.125 0.3476 -0.2120 -0.7399 +27305TIP3 H137307 4.449 7.600 22.216 -0.4114 0.6537 -0.7777 +27305TIP3 H237308 4.523 7.700 22.129 0.1642 -0.0860 -1.1559 +27306TIP3 OH237309 11.667 0.795 23.192 0.1076 0.7556 -0.3504 +27306TIP3 H137310 11.594 0.794 23.254 -0.0520 1.3093 -0.5191 +27306TIP3 H237311 11.697 0.705 23.189 -0.4848 0.5470 -0.1679 +27307TIP3 OH237312 8.827 7.577 1.462 -0.5786 -0.6008 0.1592 +27307TIP3 H137313 8.773 7.502 1.436 -0.4424 -0.6423 -0.0108 +27307TIP3 H237314 8.795 7.649 1.408 0.1617 -0.8471 -0.6368 +27308TIP3 OH237315 7.027 10.853 2.353 -0.0846 0.2779 0.6021 +27308TIP3 H137316 6.952 10.892 2.308 1.2052 0.8059 -1.2258 +27308TIP3 H237317 6.994 10.832 2.441 -2.2784 0.6861 -0.0515 +27309TIP3 OH237318 8.047 4.132 21.622 -0.1905 -0.1995 -0.3115 +27309TIP3 H137319 8.063 4.111 21.530 1.3680 -2.6980 0.4214 +27309TIP3 H237320 8.133 4.156 21.656 -0.6026 -0.1204 0.7002 +27310TIP3 OH237321 10.550 4.141 21.990 -0.2228 0.2016 0.3581 +27310TIP3 H137322 10.494 4.068 22.015 -0.1997 0.4933 1.2764 +27310TIP3 H237323 10.610 4.104 21.925 0.7835 -0.9870 1.9221 +27311TIP3 OH237324 2.315 8.905 21.780 0.3992 -0.4356 -0.5319 +27311TIP3 H137325 2.372 8.936 21.850 0.4961 3.1435 -1.9965 +27311TIP3 H237326 2.358 8.932 21.699 -1.2355 -1.6147 -1.8809 +27312TIP3 OH237327 9.537 8.803 20.422 0.1150 -0.3035 -0.6560 +27312TIP3 H137328 9.549 8.752 20.501 -0.2755 -0.3989 -0.6586 +27312TIP3 H237329 9.499 8.742 20.359 -1.1927 0.2064 -0.3865 +27313TIP3 OH237330 3.124 8.182 21.758 -0.2886 0.1755 -0.2485 +27313TIP3 H137331 3.186 8.196 21.687 -0.7668 1.0693 -0.4951 +27313TIP3 H237332 3.082 8.098 21.737 0.5649 -0.2587 -0.2628 +27314TIP3 OH237333 4.333 8.570 20.325 -0.5139 -0.0922 0.1919 +27314TIP3 H137334 4.267 8.512 20.363 0.6050 -0.1268 2.1976 +27314TIP3 H237335 4.344 8.639 20.390 2.8588 -1.1733 0.9476 +27315TIP3 OH237336 10.335 3.237 0.979 -0.0052 0.4560 -0.2802 +27315TIP3 H137337 10.403 3.287 1.024 -0.5088 1.6325 -0.7658 +27315TIP3 H237338 10.254 3.261 1.025 -0.0416 -1.4152 0.6980 +27316TIP3 OH237339 8.230 5.426 22.116 0.1430 -0.0451 -0.4431 +27316TIP3 H137340 8.312 5.427 22.166 0.0460 0.1264 -0.2829 +27316TIP3 H237341 8.256 5.445 22.026 0.0484 2.3795 -0.0397 +27317TIP3 OH237342 11.397 9.184 1.955 -0.1680 -0.5059 0.2736 +27317TIP3 H137343 11.433 9.268 1.929 1.3205 -1.5111 -1.1426 +27317TIP3 H237344 11.311 9.180 1.914 -0.5845 0.6105 1.0041 +27318TIP3 OH237345 0.824 4.860 4.086 -0.4256 -0.3886 0.1450 +27318TIP3 H137346 0.891 4.796 4.109 0.1040 1.0030 2.7300 +27318TIP3 H237347 0.869 4.944 4.085 -1.9448 0.4811 1.1647 +27319TIP3 OH237348 5.165 1.126 3.242 0.5952 -0.1866 0.4088 +27319TIP3 H137349 5.093 1.153 3.299 0.6771 -2.0267 1.4366 +27319TIP3 H237350 5.177 1.201 3.183 -2.2083 0.1699 0.1191 +27320TIP3 OH237351 8.534 6.248 20.082 0.1942 0.1897 -0.0776 +27320TIP3 H137352 8.625 6.276 20.095 0.8726 -2.2460 0.9236 +27320TIP3 H237353 8.522 6.174 20.142 -2.1681 -0.1911 -0.8906 +27321TIP3 OH237354 9.150 8.446 22.939 -0.4197 0.4959 -0.3696 +27321TIP3 H137355 9.242 8.472 22.927 0.1656 -1.9043 -1.6911 +27321TIP3 H237356 9.123 8.492 23.018 2.6600 -0.5149 1.4342 +27322TIP3 OH237357 7.378 0.199 23.567 -0.3071 0.2835 -0.4074 +27322TIP3 H137358 7.412 0.225 23.481 -1.0776 1.1185 -0.4775 +27322TIP3 H237359 7.284 0.217 23.562 0.0799 3.8944 1.7709 +27323TIP3 OH237360 8.691 0.846 22.783 0.0906 -0.3829 -0.2111 +27323TIP3 H137361 8.597 0.828 22.783 -0.0142 -0.1051 1.9017 +27323TIP3 H237362 8.703 0.917 22.721 -1.1082 -0.3717 -0.4384 +27324TIP3 OH237363 5.288 7.061 20.293 0.1885 0.1871 -0.3894 +27324TIP3 H137364 5.375 7.100 20.281 0.7336 -0.9628 -0.3538 +27324TIP3 H237365 5.306 6.970 20.316 -1.0295 0.0386 0.0388 +27325TIP3 OH237366 0.380 7.088 1.374 0.0011 -0.0093 -0.7997 +27325TIP3 H137367 0.329 7.019 1.417 0.5983 0.3371 0.5280 +27325TIP3 H237368 0.351 7.086 1.283 -1.0019 -1.0723 -0.4867 +27326TIP3 OH237369 10.749 4.373 19.117 -0.0376 -0.2288 -0.1187 +27326TIP3 H137370 10.670 4.393 19.067 -0.6197 -1.4497 0.2778 +27326TIP3 H237371 10.819 4.415 19.068 -0.3755 -2.5655 -2.8699 +27327TIP3 OH237372 6.349 8.075 3.660 0.2610 0.4293 0.1145 +27327TIP3 H137373 6.332 8.167 3.679 -1.5859 0.1790 -0.1412 +27327TIP3 H237374 6.354 8.033 3.746 -0.4677 0.5268 0.2115 +27328TIP3 OH237375 3.809 9.849 22.511 -0.4946 -0.4721 0.2807 +27328TIP3 H137376 3.829 9.835 22.418 0.3163 0.6418 0.2732 +27328TIP3 H237377 3.886 9.893 22.546 -1.1598 -0.0753 1.2819 +27329TIP3 OH237378 0.540 0.037 19.591 -0.1174 -0.3776 0.0485 +27329TIP3 H137379 0.586 -0.003 19.517 -1.3128 -0.4457 -0.6969 +27329TIP3 H237380 0.447 0.031 19.567 -0.4024 2.5761 -0.0038 +27330TIP3 OH237381 10.869 5.024 3.728 0.1350 -0.2981 -0.4774 +27330TIP3 H137382 10.920 5.066 3.659 2.5943 -0.7959 0.9143 +27330TIP3 H237383 10.914 5.049 3.809 -2.0303 -0.5768 0.8864 +27331TIP3 OH237384 8.532 3.515 2.413 -0.7022 0.4320 0.0683 +27331TIP3 H137385 8.603 3.497 2.351 0.1393 3.7549 -0.0832 +27331TIP3 H237386 8.458 3.466 2.377 0.6197 -0.4363 -1.6741 +27332TIP3 OH237387 9.242 5.035 21.328 0.0867 -0.2707 -0.2888 +27332TIP3 H137388 9.227 5.088 21.406 -0.3332 -0.8440 0.0260 +27332TIP3 H237389 9.162 4.984 21.317 0.7936 -1.4922 -0.0640 +27333TIP3 OH237390 10.758 1.233 20.020 -0.3567 0.3347 -0.4527 +27333TIP3 H137391 10.705 1.158 19.991 0.1657 -0.4135 0.4698 +27333TIP3 H237392 10.847 1.209 19.995 -0.2313 0.8258 -0.4741 +27334TIP3 OH237393 0.642 10.171 23.102 -0.5413 -0.2757 0.5608 +27334TIP3 H137394 0.595 10.193 23.022 0.1143 -2.0742 -0.3940 +27334TIP3 H237395 0.593 10.214 23.172 -2.2664 -0.2390 -0.6089 +27335TIP3 OH237396 5.510 4.597 3.262 0.2898 0.9424 0.1469 +27335TIP3 H137397 5.604 4.612 3.277 0.7195 1.3879 -2.4418 +27335TIP3 H237398 5.493 4.512 3.301 1.6941 1.0126 0.9940 +27336TIP3 OH237399 4.851 10.561 0.217 0.1904 -0.0793 0.8061 +27336TIP3 H137400 4.789 10.605 0.275 -0.9524 -0.6495 0.0600 +27336TIP3 H237401 4.819 10.471 0.210 1.6044 -0.6407 1.0821 +27337TIP3 OH237402 10.200 4.375 3.223 0.7502 0.0887 -0.1021 +27337TIP3 H137403 10.110 4.398 3.249 0.0417 -0.9504 -1.5244 +27337TIP3 H237404 10.235 4.327 3.298 0.1977 0.6829 0.5488 +27338TIP3 OH237405 4.728 7.245 0.166 0.2076 -0.0938 -0.2694 +27338TIP3 H137406 4.637 7.218 0.177 0.4673 -0.4695 1.1916 +27338TIP3 H237407 4.731 7.285 0.079 -1.0716 -1.1898 -0.8614 +27339TIP3 OH237408 0.836 8.020 3.802 0.1773 0.4598 0.1837 +27339TIP3 H137409 0.743 8.006 3.816 -0.1180 1.6061 -0.4815 +27339TIP3 H237410 0.877 7.937 3.827 -0.8094 0.5444 2.2929 +27340TIP3 OH237411 3.897 6.083 5.126 0.0814 -0.2722 -0.5488 +27340TIP3 H137412 3.826 6.055 5.183 1.8642 -0.6743 1.5693 +27340TIP3 H237413 3.903 6.015 5.059 -0.1357 -1.3466 0.5115 +27341TIP3 OH237414 4.932 3.564 0.658 -0.4225 0.3732 -0.0636 +27341TIP3 H137415 4.852 3.607 0.626 -0.3566 0.5973 0.0713 +27341TIP3 H237416 4.901 3.506 0.728 -0.5180 0.1601 -0.2821 +27342TIP3 OH237417 6.771 0.222 23.579 -0.0889 0.2544 1.0917 +27342TIP3 H137418 6.690 0.272 23.576 -0.2387 -0.0267 -0.1961 +27342TIP3 H237419 6.807 0.229 23.491 0.6078 -0.7319 1.2743 +27343TIP3 OH237420 4.851 5.246 4.532 -0.0096 0.3325 -0.0229 +27343TIP3 H137421 4.861 5.223 4.625 1.0461 1.7911 0.2674 +27343TIP3 H237422 4.941 5.258 4.501 -0.4025 1.8864 -0.6592 +27344TIP3 OH237423 8.836 11.563 21.716 -0.1234 0.0099 -0.3788 +27344TIP3 H137424 8.794 11.616 21.648 -2.3949 0.2027 1.0737 +27344TIP3 H237425 8.815 11.473 21.693 1.5382 -0.1710 -1.4136 +27345TIP3 OH237426 7.186 8.001 22.016 0.2289 -0.0821 0.3972 +27345TIP3 H137427 7.129 8.074 22.042 0.2388 0.0012 0.1875 +27345TIP3 H237428 7.131 7.923 22.027 -0.3076 0.0897 -0.8685 +27346TIP3 OH237429 11.349 10.268 20.201 -0.0986 -0.1895 0.1246 +27346TIP3 H137430 11.266 10.237 20.166 0.0781 -1.1288 0.5008 +27346TIP3 H237431 11.398 10.188 20.221 0.2936 0.3242 1.3251 +27347TIP3 OH237432 10.655 7.402 21.425 0.1410 0.3225 0.6665 +27347TIP3 H137433 10.649 7.312 21.392 -0.7119 0.5231 0.2641 +27347TIP3 H237434 10.749 7.422 21.422 0.4034 -0.7349 1.2573 +27348TIP3 OH237435 2.125 7.807 21.929 0.2799 0.4947 0.0205 +27348TIP3 H137436 2.217 7.836 21.932 0.9217 -1.4186 0.1369 +27348TIP3 H237437 2.129 7.721 21.886 -1.6860 1.1265 -1.5908 +27349TIP3 OH237438 6.322 5.538 2.569 -0.1816 0.0059 0.5398 +27349TIP3 H137439 6.288 5.626 2.556 -0.0498 -0.0201 -0.0130 +27349TIP3 H237440 6.255 5.480 2.534 0.8020 -0.0107 -1.4400 +27350TIP3 OH237441 4.343 4.279 0.529 -0.6734 -0.9953 -0.2952 +27350TIP3 H137442 4.436 4.256 0.537 -0.5058 0.2170 2.1792 +27350TIP3 H237443 4.341 4.344 0.459 0.5810 -0.1080 0.4402 +27351TIP3 OH237444 0.593 5.728 19.640 0.2628 1.2913 -0.0590 +27351TIP3 H137445 0.584 5.655 19.579 -1.6962 0.7083 0.8223 +27351TIP3 H237446 0.611 5.804 19.584 -1.3197 0.7569 -1.3822 +27352TIP3 OH237447 0.815 3.699 20.985 -0.2184 0.3139 0.1232 +27352TIP3 H137448 0.842 3.613 20.953 1.3123 1.0987 -0.8187 +27352TIP3 H237449 0.802 3.687 21.079 -1.3107 -1.2257 -0.1795 +27353TIP3 OH237450 0.830 5.734 22.543 0.0374 -0.1095 -0.6044 +27353TIP3 H137451 0.772 5.750 22.468 -0.2287 -0.0537 -0.3886 +27353TIP3 H237452 0.786 5.777 22.616 0.7869 0.6938 -0.6071 +27354TIP3 OH237453 1.627 7.420 21.510 -0.2753 0.0088 0.7408 +27354TIP3 H137454 1.661 7.392 21.594 2.0993 1.7469 0.4640 +27354TIP3 H237455 1.655 7.352 21.449 0.3548 0.0451 0.9770 +27355TIP3 OH237456 10.382 2.458 0.146 0.1743 -0.0900 0.0105 +27355TIP3 H137457 10.367 2.498 0.232 -0.9548 -2.6248 1.0957 +27355TIP3 H237458 10.365 2.528 0.083 -2.0641 1.0477 1.7515 +27356TIP3 OH237459 7.238 6.928 22.629 -0.6828 -0.2406 -0.0202 +27356TIP3 H137460 7.174 6.975 22.576 0.1727 1.1149 0.1075 +27356TIP3 H237461 7.187 6.860 22.674 -1.5627 -0.9015 -1.9163 +27357TIP3 OH237462 11.317 7.980 1.432 -0.1183 -0.2608 0.0401 +27357TIP3 H137463 11.380 8.030 1.484 0.2461 -1.1454 0.4715 +27357TIP3 H237464 11.252 7.950 1.496 -0.8637 0.4613 -0.3671 +27358TIP3 OH237465 9.252 6.350 0.360 -1.0084 -0.2082 0.3258 +27358TIP3 H137466 9.219 6.407 0.430 -0.2817 0.7616 -0.0917 +27358TIP3 H237467 9.215 6.388 0.280 -2.6837 -1.9198 0.2189 +27359TIP3 OH237468 7.185 10.229 2.159 0.0833 0.0736 0.0255 +27359TIP3 H137469 7.156 10.318 2.140 0.2108 0.2677 0.7158 +27359TIP3 H237470 7.112 10.173 2.132 -0.0398 0.3908 -0.3023 +27360TIP3 OH237471 10.900 3.089 21.506 -0.2309 0.3274 -0.2414 +27360TIP3 H137472 10.838 3.146 21.549 0.5818 0.4633 0.7958 +27360TIP3 H237473 10.953 3.147 21.451 -1.3446 0.1380 -1.5652 +27361TIP3 OH237474 4.414 4.431 20.326 0.4209 0.4936 -0.2456 +27361TIP3 H137475 4.490 4.480 20.358 -0.0445 2.0493 -1.3707 +27361TIP3 H237476 4.348 4.444 20.394 -0.0724 2.4965 -1.0295 +27362TIP3 OH237477 10.962 11.458 3.122 -0.1640 -0.5525 -0.0016 +27362TIP3 H137478 10.963 11.435 3.029 0.3891 -1.1632 0.1412 +27362TIP3 H237479 11.051 11.438 3.152 0.2904 1.6260 0.2031 +27363TIP3 OH237480 5.159 7.757 2.650 -0.4629 -0.0598 0.1205 +27363TIP3 H137481 5.110 7.679 2.626 1.7311 -1.2515 -0.8485 +27363TIP3 H237482 5.190 7.740 2.739 -0.2101 -0.1953 0.0090 +27364TIP3 OH237483 1.437 1.710 20.930 0.2138 -0.3963 -0.1255 +27364TIP3 H137484 1.369 1.776 20.947 1.3646 0.4610 1.4374 +27364TIP3 H237485 1.400 1.629 20.966 -0.9562 -0.5149 -1.5032 +27365TIP3 OH237486 1.994 3.277 1.075 -0.4538 -0.4310 -0.2719 +27365TIP3 H137487 2.001 3.371 1.088 1.5370 -0.7649 1.6419 +27365TIP3 H237488 1.947 3.246 1.153 -0.4107 -1.1014 -0.5073 +27366TIP3 OH237489 6.540 9.502 21.998 -0.3777 0.2582 -0.2503 +27366TIP3 H137490 6.522 9.410 22.013 -0.0730 0.3417 0.7099 +27366TIP3 H237491 6.531 9.514 21.903 0.7056 -1.0006 -0.5326 +27367TIP3 OH237492 8.538 7.292 1.105 -0.2424 -0.1012 0.4848 +27367TIP3 H137493 8.502 7.366 1.056 0.7984 -0.3814 -0.7467 +27367TIP3 H237494 8.462 7.236 1.122 -0.4258 -0.8886 -2.4310 +27368TIP3 OH237495 9.444 10.557 22.395 0.1369 0.1550 0.5705 +27368TIP3 H137496 9.495 10.531 22.318 0.2632 -2.0558 1.3298 +27368TIP3 H237497 9.510 10.574 22.462 0.0211 1.9169 0.2653 +27369TIP3 OH237498 6.172 4.528 22.119 -0.0980 -0.1278 0.2269 +27369TIP3 H137499 6.203 4.490 22.037 -1.0459 2.4513 -1.4568 +27369TIP3 H237500 6.248 4.571 22.157 -0.4011 1.8160 -1.2588 +27370TIP3 OH237501 9.372 2.539 3.943 -0.3207 -0.0332 -0.7104 +27370TIP3 H137502 9.406 2.466 3.994 -1.7836 -0.8907 -0.9126 +27370TIP3 H237503 9.279 2.520 3.933 -0.4593 1.1606 -1.9605 +27371TIP3 OH237504 1.736 8.497 21.904 0.0360 0.3534 0.2179 +27371TIP3 H137505 1.799 8.555 21.860 -2.1019 0.9456 -2.3277 +27371TIP3 H237506 1.730 8.420 21.847 -2.3729 0.8624 -0.3338 +27372TIP3 OH237507 1.325 1.678 0.681 -0.3569 -0.3383 -0.3143 +27372TIP3 H137508 1.246 1.719 0.644 0.4301 -0.1439 -1.8505 +27372TIP3 H237509 1.386 1.672 0.607 0.2054 -2.7128 0.2623 +27373TIP3 OH237510 7.891 1.544 21.274 -0.5153 -0.4100 0.5415 +27373TIP3 H137511 7.892 1.460 21.320 -1.0837 -0.3759 0.6293 +27373TIP3 H237512 7.807 1.544 21.227 -0.3039 -0.0962 0.1576 +27374TIP3 OH237513 8.603 3.543 21.977 0.0303 -0.2729 -0.3766 +27374TIP3 H137514 8.596 3.625 22.024 -0.7179 -0.9231 0.6903 +27374TIP3 H237515 8.670 3.493 22.023 1.8803 0.4435 -2.1642 +27375TIP3 OH237516 11.154 11.023 0.510 -0.6165 -0.4998 0.7688 +27375TIP3 H137517 11.169 10.993 0.420 0.2804 0.5129 0.5635 +27375TIP3 H237518 11.222 10.979 0.561 -1.1309 -1.0812 0.9669 +27376TIP3 OH237519 9.205 11.069 1.594 0.3995 0.5362 -0.5425 +27376TIP3 H137520 9.194 10.974 1.592 1.5150 0.4063 -1.1068 +27376TIP3 H237521 9.287 11.083 1.641 0.0334 1.2459 -0.0933 +27377TIP3 OH237522 1.257 4.772 21.445 0.1122 -0.1942 -0.1171 +27377TIP3 H137523 1.203 4.821 21.506 0.6635 -0.4104 0.5510 +27377TIP3 H237524 1.231 4.680 21.457 0.1650 -0.2298 -0.2642 +27378TIP3 OH237525 10.269 3.206 0.712 0.2456 0.7955 0.2659 +27378TIP3 H137526 10.176 3.185 0.719 -0.0085 1.4863 -0.8402 +27378TIP3 H237527 10.293 3.235 0.800 -0.4772 0.2447 0.6622 +27379TIP3 OH237528 9.616 11.164 3.360 0.8603 -0.6779 -0.3723 +27379TIP3 H137529 9.568 11.227 3.306 -0.5776 -1.8415 -0.5337 +27379TIP3 H237530 9.548 11.107 3.395 1.7417 0.0354 2.7271 +27380TIP3 OH237531 3.132 10.132 21.181 0.4747 0.5256 -0.0816 +27380TIP3 H137532 3.184 10.156 21.258 1.6206 -1.0600 -0.3113 +27380TIP3 H237533 3.051 10.097 21.218 0.5787 0.7461 0.3689 +27381TIP3 OH237534 0.276 8.591 1.506 0.3921 -0.2760 -0.0809 +27381TIP3 H137535 0.278 8.496 1.495 0.9393 -0.7156 2.9808 +27381TIP3 H237536 0.183 8.614 1.495 0.1294 -1.2851 -0.0947 +27382TIP3 OH237537 5.114 8.025 20.255 0.1224 -0.2634 0.0339 +27382TIP3 H137538 5.094 7.932 20.265 -1.5543 0.0151 -0.3454 +27382TIP3 H237539 5.130 8.055 20.345 -0.1918 -0.7553 0.2617 +27383TIP3 OH237540 2.932 11.202 0.979 -0.3840 0.4563 -0.1343 +27383TIP3 H137541 2.993 11.209 1.052 -1.1557 -0.9185 0.6877 +27383TIP3 H237542 2.845 11.208 1.019 -0.8112 0.9230 -1.0972 +27384TIP3 OH237543 3.134 11.368 20.528 -0.7346 0.0379 -0.0973 +27384TIP3 H137544 3.155 11.277 20.504 -1.5294 0.0678 -0.9213 +27384TIP3 H237545 3.173 11.378 20.615 -1.4497 -1.3895 0.4195 +27385TIP3 OH237546 1.420 7.715 21.057 0.2182 -0.4150 -0.4306 +27385TIP3 H137547 1.505 7.672 21.068 1.1351 0.9703 -1.7285 +27385TIP3 H237548 1.416 7.780 21.127 -0.1903 -1.0577 0.1638 +27386TIP3 OH237549 1.048 5.263 20.163 -0.8966 0.2879 0.0024 +27386TIP3 H137550 0.999 5.204 20.220 -0.7940 -0.0791 -0.2817 +27386TIP3 H237551 1.006 5.348 20.174 -2.8907 -0.3795 -1.7296 +27387TIP3 OH237552 6.558 1.607 3.889 -0.4814 -1.0991 0.5080 +27387TIP3 H137553 6.577 1.650 3.973 -0.9113 0.0963 0.0185 +27387TIP3 H237554 6.463 1.611 3.882 -0.3719 0.3306 -0.7747 +27388TIP3 OH237555 7.603 10.092 2.613 0.2202 0.0457 -0.1938 +27388TIP3 H137556 7.683 10.136 2.584 -0.4418 1.5103 0.1112 +27388TIP3 H237557 7.573 10.143 2.688 -0.0967 -1.4996 0.7866 +27389TIP3 OH237558 11.632 2.348 1.219 0.2784 -0.4224 0.2199 +27389TIP3 H137559 11.543 2.320 1.238 0.5578 -3.2550 -1.9327 +27389TIP3 H237560 11.625 2.399 1.138 0.3942 1.7116 1.4725 +27390TIP3 OH237561 2.558 5.222 22.850 0.1123 -0.3694 -0.2370 +27390TIP3 H137562 2.475 5.210 22.896 0.0433 0.3561 -0.1609 +27390TIP3 H237563 2.617 5.260 22.914 0.7604 -1.6056 -0.0636 +27391TIP3 OH237564 0.583 3.010 0.682 0.5342 0.1481 0.2883 +27391TIP3 H137565 0.609 3.075 0.617 1.5254 0.7007 1.1999 +27391TIP3 H237566 0.637 3.030 0.759 -1.8264 0.6344 1.9222 +27392TIP3 OH237567 4.806 8.811 19.029 -0.2617 -0.1679 0.1680 +27392TIP3 H137568 4.881 8.864 19.053 -0.2104 -0.1746 0.0246 +27392TIP3 H237569 4.756 8.866 18.969 0.4562 -0.7556 -0.9942 +27393TIP3 OH237570 10.376 4.155 1.605 0.2414 -0.4728 0.4203 +27393TIP3 H137571 10.383 4.249 1.618 1.6034 -0.0415 -2.5448 +27393TIP3 H237572 10.288 4.141 1.571 0.0010 -0.2868 0.9680 +27394TIP3 OH237573 0.335 4.890 20.191 0.1523 0.2204 0.2193 +27394TIP3 H137574 0.301 4.962 20.244 -2.7905 -0.2123 -0.9191 +27394TIP3 H237575 0.292 4.812 20.227 1.0464 -0.5801 -0.4124 +27395TIP3 OH237576 3.857 9.808 1.145 -0.4873 0.2494 -0.2243 +27395TIP3 H137577 3.931 9.855 1.183 0.7711 0.5961 -2.8978 +27395TIP3 H237578 3.780 9.850 1.184 0.6560 2.1011 0.1670 +27396TIP3 OH237579 3.265 2.939 23.452 0.3968 -0.3370 -0.3086 +27396TIP3 H137580 3.259 2.885 23.531 -1.1997 0.4541 0.1349 +27396TIP3 H237581 3.341 2.903 23.405 0.9190 -1.3051 1.1999 +27397TIP3 OH237582 2.471 10.466 1.499 0.3700 -0.1806 -0.8653 +27397TIP3 H137583 2.561 10.437 1.509 0.5123 0.1879 -1.0764 +27397TIP3 H237584 2.472 10.524 1.423 0.1618 0.6847 -0.2152 +27398TIP3 OH237585 10.067 3.498 1.904 -0.1342 0.5548 0.2161 +27398TIP3 H137586 10.074 3.449 1.823 -1.4985 0.2107 0.2733 +27398TIP3 H237587 10.156 3.503 1.938 0.0754 -1.6767 0.0865 +27399TIP3 OH237588 9.412 5.540 22.751 -0.3574 0.3888 -0.6752 +27399TIP3 H137589 9.418 5.611 22.688 1.2472 -0.8260 -1.9802 +27399TIP3 H237590 9.358 5.474 22.707 -1.4429 0.5666 0.3325 +27400TIP3 OH237591 7.739 3.189 21.718 -0.1441 0.1572 -0.7507 +27400TIP3 H137592 7.753 3.245 21.642 -1.4271 0.4522 -0.7932 +27400TIP3 H237593 7.650 3.156 21.708 0.1122 -0.8171 -0.0241 +27401TIP3 OH237594 6.038 11.304 2.821 0.6028 -0.0146 -0.1196 +27401TIP3 H137595 6.086 11.286 2.902 -0.8386 -0.2631 0.7101 +27401TIP3 H237596 5.953 11.337 2.850 -0.1761 -0.7031 -1.5158 +27402TIP3 OH237597 0.391 2.249 21.069 0.2657 0.2640 0.3343 +27402TIP3 H137598 0.369 2.328 21.020 1.3381 0.3544 -0.0331 +27402TIP3 H237599 0.366 2.269 21.159 -2.1000 -0.0581 -0.1880 +27403TIP3 OH237600 3.434 4.124 23.063 -0.7649 0.5775 0.9004 +27403TIP3 H137601 3.445 4.167 22.978 -1.7551 -1.4237 -0.3183 +27403TIP3 H237602 3.490 4.173 23.122 -0.2273 2.1897 -0.8518 +27404TIP3 OH237603 1.357 11.687 0.283 -0.1403 -0.3513 0.1463 +27404TIP3 H137604 1.379 11.734 0.202 -0.9612 -0.0121 0.1096 +27404TIP3 H237605 1.281 11.635 0.260 -1.4374 1.0321 1.1322 +27405TIP3 OH237606 2.482 4.141 2.712 0.3882 0.2770 -0.3598 +27405TIP3 H137607 2.408 4.166 2.657 1.6734 2.8763 -1.0695 +27405TIP3 H237608 2.553 4.123 2.651 0.3018 -2.7375 0.2769 +27406TIP3 OH237609 10.340 4.901 3.225 0.1553 0.0669 -0.1272 +27406TIP3 H137610 10.261 4.863 3.187 0.5936 -3.0917 1.6892 +27406TIP3 H237611 10.411 4.861 3.175 0.6421 0.4838 0.2242 +27407TIP3 OH237612 4.492 5.549 22.883 1.1215 0.0972 0.1261 +27407TIP3 H137613 4.441 5.628 22.900 3.1678 1.2989 0.8573 +27407TIP3 H237614 4.520 5.558 22.792 -0.8316 -1.1492 -0.6865 +27408TIP3 OH237615 1.292 8.551 0.533 -0.6986 -0.2531 0.1323 +27408TIP3 H137616 1.359 8.492 0.567 -0.2157 0.3404 0.2232 +27408TIP3 H237617 1.252 8.502 0.461 -1.3579 -1.3124 1.1680 +27409TIP3 OH237618 6.873 1.572 22.172 0.2935 0.1358 0.2208 +27409TIP3 H137619 6.902 1.482 22.186 1.6533 0.5925 0.5259 +27409TIP3 H237620 6.847 1.603 22.259 0.2873 0.1861 0.2011 +27410TIP3 OH237621 1.653 6.074 2.493 0.0139 0.1346 0.7299 +27410TIP3 H137622 1.674 6.158 2.533 2.8124 -0.2534 0.2854 +27410TIP3 H237623 1.725 6.017 2.518 -1.3922 -1.9265 0.3429 +27411TIP3 OH237624 10.870 6.726 1.298 -0.3667 0.6428 -0.6729 +27411TIP3 H137625 10.954 6.735 1.252 -0.2397 -0.9721 -0.8134 +27411TIP3 H237626 10.805 6.721 1.227 -0.5697 1.5469 -0.5699 +27412TIP3 OH237627 1.866 4.161 19.735 -0.1953 0.2997 0.3549 +27412TIP3 H137628 1.903 4.100 19.799 1.2875 0.6720 -0.0981 +27412TIP3 H237629 1.774 4.137 19.728 0.5749 -2.7290 -0.7200 +27413TIP3 OH237630 3.032 7.579 21.125 -0.7126 -0.1341 -0.2506 +27413TIP3 H137631 2.963 7.519 21.096 -0.6256 -0.5233 0.3335 +27413TIP3 H237632 2.992 7.666 21.117 0.3458 0.1500 -4.5774 +27414TIP3 OH237633 2.472 10.399 21.360 -0.5362 0.3256 -0.3218 +27414TIP3 H137634 2.558 10.440 21.369 0.8637 -2.0668 -1.8011 +27414TIP3 H237635 2.491 10.307 21.345 -3.4197 -0.3835 -0.1279 +27415TIP3 OH237636 2.987 11.631 22.993 -0.4150 0.2153 0.0839 +27415TIP3 H137637 2.911 11.640 22.936 -0.8811 0.1081 0.6843 +27415TIP3 H237638 3.062 11.651 22.937 -0.7984 -0.7143 -0.7838 +27416TIP3 OH237639 10.485 9.494 20.160 -0.2599 0.1889 -0.5895 +27416TIP3 H137640 10.515 9.434 20.091 -0.9868 -0.3656 -0.4352 +27416TIP3 H237641 10.459 9.436 20.232 1.3506 0.7857 0.5299 +27417TIP3 OH237642 1.042 1.712 3.174 -0.5807 -0.2878 -0.3700 +27417TIP3 H137643 1.028 1.687 3.082 -0.8040 1.1811 -0.7535 +27417TIP3 H237644 0.987 1.789 3.187 0.7250 0.5512 0.5078 +27418TIP3 OH237645 4.290 11.139 0.455 -0.1970 -0.2131 0.2356 +27418TIP3 H137646 4.320 11.203 0.390 2.3637 -2.5252 -1.0977 +27418TIP3 H237647 4.317 11.176 0.539 -1.6744 1.8545 -0.1116 +27419TIP3 OH237648 2.535 8.010 2.193 0.4787 -0.4689 0.8411 +27419TIP3 H137649 2.611 7.985 2.245 0.5023 0.2551 1.1752 +27419TIP3 H237650 2.460 7.974 2.240 0.6570 -1.9604 0.0328 +27420TIP3 OH237651 7.473 9.650 0.947 0.3270 -0.1954 -0.0817 +27420TIP3 H137652 7.401 9.632 0.887 0.6247 -1.6325 -0.0277 +27420TIP3 H237653 7.498 9.565 0.981 2.0514 0.2859 -0.0841 +27421TIP3 OH237654 10.587 10.256 0.216 -0.6551 0.1238 -0.1266 +27421TIP3 H137655 10.527 10.202 0.268 -0.5472 -0.7927 -0.9078 +27421TIP3 H237656 10.551 10.252 0.127 1.7269 -2.3624 -1.1344 +27422TIP3 OH237657 2.628 11.283 0.199 0.1789 -0.1018 0.2856 +27422TIP3 H137658 2.693 11.320 0.139 0.1815 -0.1481 0.2594 +27422TIP3 H237659 2.544 11.314 0.166 0.2256 0.4270 0.6608 +27423TIP3 OH237660 3.336 5.426 23.102 0.1167 0.0576 -0.2442 +27423TIP3 H137661 3.414 5.414 23.155 0.8307 -0.0048 -1.2713 +27423TIP3 H237662 3.365 5.482 23.030 -0.1384 -1.8399 -1.9294 +27424TIP3 OH237663 1.068 7.961 20.169 -0.3357 0.3330 -1.3838 +27424TIP3 H137664 1.120 7.914 20.234 -1.5813 -0.8781 -1.2066 +27424TIP3 H237665 1.054 8.048 20.206 -0.4980 -0.1328 -0.3258 +27425TIP3 OH237666 9.082 5.935 3.099 0.0357 -0.1497 -0.2376 +27425TIP3 H137667 9.141 5.879 3.149 -1.6148 -1.6304 0.1872 +27425TIP3 H237668 9.082 6.018 3.146 1.6089 -0.1668 -0.1646 +27426TIP3 OH237669 8.996 5.474 21.680 0.2392 0.2135 0.2769 +27426TIP3 H137670 9.039 5.547 21.725 -1.1366 -0.1633 2.3527 +27426TIP3 H237671 8.903 5.496 21.682 0.0987 0.3894 -2.9202 +27427TIP3 OH237672 5.860 3.816 0.424 -0.3429 0.4331 0.0402 +27427TIP3 H137673 5.823 3.890 0.473 2.4437 1.4433 0.8004 +27427TIP3 H237674 5.919 3.773 0.487 -1.5103 -2.2078 -0.5420 +27428TIP3 OH237675 9.733 2.687 1.296 -0.5109 -0.2730 -0.3640 +27428TIP3 H137676 9.673 2.738 1.351 2.9181 0.8682 2.7552 +27428TIP3 H237677 9.762 2.615 1.352 1.8508 -0.1020 -1.2303 +27429TIP3 OH237678 9.101 10.848 2.498 -0.3144 -0.3719 0.0733 +27429TIP3 H137679 9.142 10.909 2.560 -0.0441 1.0689 -1.4501 +27429TIP3 H237680 9.017 10.826 2.538 -0.1095 0.4504 0.9880 +27430TIP3 OH237681 0.932 7.124 21.034 0.7301 -0.0396 0.4697 +27430TIP3 H137682 0.923 7.209 20.992 2.0491 0.6959 1.5655 +27430TIP3 H237683 0.967 7.144 21.121 0.2849 -1.6519 1.0598 +27431TIP3 OH237684 5.831 11.065 20.819 0.3688 -0.3974 -0.4176 +27431TIP3 H137685 5.901 11.106 20.870 0.9031 0.4820 -1.7977 +27431TIP3 H237686 5.753 11.115 20.841 0.7802 0.5909 -1.1644 +27432TIP3 OH237687 7.025 5.762 0.131 0.2239 -0.2836 -0.6135 +27432TIP3 H137688 6.974 5.839 0.106 0.0282 0.1303 0.9570 +27432TIP3 H237689 7.048 5.777 0.223 -1.3763 -2.9176 0.3259 +27433TIP3 OH237690 6.389 5.317 21.414 -0.3397 0.4852 0.3215 +27433TIP3 H137691 6.459 5.255 21.434 1.8861 2.8336 0.2356 +27433TIP3 H237692 6.377 5.366 21.496 -1.2956 0.6945 0.0655 +27434TIP3 OH237693 7.634 2.009 2.670 -0.5797 0.8643 -0.3830 +27434TIP3 H137694 7.702 2.003 2.603 -1.9238 -1.0740 -1.6628 +27434TIP3 H237695 7.662 1.947 2.737 -2.6862 -2.7544 -2.5634 +27435TIP3 OH237696 5.595 10.214 21.250 -0.1838 0.0215 -0.3219 +27435TIP3 H137697 5.578 10.151 21.179 -1.3833 0.6369 -0.6169 +27435TIP3 H237698 5.519 10.205 21.308 1.0223 -0.8443 1.2119 +27436TIP3 OH237699 4.005 2.748 21.502 0.2508 -0.2475 0.3277 +27436TIP3 H137700 4.098 2.747 21.527 0.1068 0.9808 0.9977 +27436TIP3 H237701 3.958 2.755 21.585 -0.3128 2.0092 -0.0946 +27437TIP3 OH237702 11.661 11.020 0.023 -0.2071 -0.0884 -0.3013 +27437TIP3 H137703 11.626 10.932 0.033 -1.2647 0.1233 -1.7892 +27437TIP3 H237704 11.584 11.077 0.024 0.4855 0.8774 0.9661 +27438TIP3 OH237705 7.474 3.169 1.241 -0.0979 -0.6645 0.5355 +27438TIP3 H137706 7.434 3.170 1.328 -2.4323 1.4905 -0.4314 +27438TIP3 H237707 7.548 3.230 1.249 1.4229 -2.5158 1.5974 +27439TIP3 OH237708 10.432 6.047 22.711 0.1325 0.2213 0.0887 +27439TIP3 H137709 10.474 6.047 22.798 0.1821 0.0076 0.0655 +27439TIP3 H237710 10.343 6.076 22.728 1.1138 3.9595 -0.2698 +27440TIP3 OH237711 2.173 1.565 22.945 0.4644 -0.2205 0.0014 +27440TIP3 H137712 2.136 1.488 22.901 -2.6306 -0.1986 2.2354 +27440TIP3 H237713 2.229 1.528 23.014 -1.0964 -0.5501 1.1363 +27441TIP3 OH237714 0.116 4.061 22.494 0.3758 0.4732 0.3459 +27441TIP3 H137715 0.206 4.032 22.511 0.8647 2.2363 0.9485 +27441TIP3 H237716 0.075 4.063 22.581 0.2293 1.1554 0.2629 +27442TIP3 OH237717 10.887 1.347 4.026 -0.0452 -0.1617 -0.0724 +27442TIP3 H137718 10.875 1.277 3.962 -0.4435 -1.1216 1.0089 +27442TIP3 H237719 10.819 1.411 4.006 -0.6092 -0.7856 -0.1948 +27443TIP3 OH237720 9.942 6.261 20.556 -0.2521 0.0208 -0.0605 +27443TIP3 H137721 9.954 6.354 20.539 -0.1360 0.2863 1.3379 +27443TIP3 H237722 9.890 6.258 20.637 1.0350 -1.0977 0.7753 +27444TIP3 OH237723 0.077 6.662 20.186 -0.0051 -0.6999 -0.1800 +27444TIP3 H137724 -0.007 6.702 20.164 0.4227 -0.3747 -1.2845 +27444TIP3 H237725 0.079 6.581 20.135 1.5601 0.6907 -2.5441 +27445TIP3 OH237726 6.978 1.628 22.691 -0.4960 -0.0657 -0.3755 +27445TIP3 H137727 6.890 1.663 22.674 -0.2400 0.8916 0.1832 +27445TIP3 H237728 6.968 1.575 22.770 -0.1664 1.8610 1.0234 +27446TIP3 OH237729 7.760 2.069 4.123 0.4099 0.1860 -0.9012 +27446TIP3 H137730 7.735 2.049 4.033 0.7456 1.3565 -1.2696 +27446TIP3 H237731 7.837 2.126 4.115 0.7711 -0.1389 0.1371 +27447TIP3 OH237732 2.530 5.730 1.009 0.3912 -0.2418 -0.2627 +27447TIP3 H137733 2.507 5.795 0.943 0.3401 0.1763 0.1638 +27447TIP3 H237734 2.509 5.646 0.967 -0.0493 0.0374 -0.6200 +27448TIP3 OH237735 10.389 2.956 0.791 -0.1281 -0.7989 0.1715 +27448TIP3 H137736 10.350 3.041 0.814 1.1385 -0.4878 1.2776 +27448TIP3 H237737 10.314 2.898 0.779 -1.1650 0.8614 -2.5064 +27449TIP3 OH237738 9.227 9.756 1.991 -0.4801 0.1057 0.3494 +27449TIP3 H137739 9.184 9.836 1.963 -1.3308 -0.1425 0.9029 +27449TIP3 H237740 9.156 9.701 2.026 -0.2193 -1.6531 -1.6982 +27450TIP3 OH237741 11.234 2.167 1.688 -0.3259 0.6064 0.6439 +27450TIP3 H137742 11.253 2.122 1.770 0.0643 1.1918 0.8790 +27450TIP3 H237743 11.294 2.127 1.624 0.5027 1.2517 1.0021 +27451TIP3 OH237744 1.300 5.213 1.562 0.0156 -1.0775 -0.4864 +27451TIP3 H137745 1.393 5.193 1.561 0.8359 2.0327 0.7161 +27451TIP3 H237746 1.280 5.242 1.473 0.9404 0.7832 -0.1384 +27452TIP3 OH237747 5.361 8.483 22.442 0.1928 0.1310 0.0317 +27452TIP3 H137748 5.446 8.523 22.460 -0.0010 0.2748 0.6417 +27452TIP3 H237749 5.323 8.467 22.528 0.0339 -0.8840 -0.2178 +27453TIP3 OH237750 9.105 7.063 4.228 0.5136 -0.0023 0.6531 +27453TIP3 H137751 9.121 7.113 4.308 -1.2231 0.8129 0.5386 +27453TIP3 H237752 9.109 7.129 4.157 0.8644 -0.5116 0.1885 +27454TIP3 OH237753 10.413 8.729 0.643 -0.3915 0.5596 0.3253 +27454TIP3 H137754 10.376 8.747 0.730 -1.1752 1.3051 -0.1403 +27454TIP3 H237755 10.496 8.777 0.642 -0.9102 1.4807 0.2804 +27455TIP3 OH237756 6.386 10.513 3.534 0.4323 -0.0754 -0.1748 +27455TIP3 H137757 6.409 10.486 3.623 -1.0627 -1.3337 -0.1314 +27455TIP3 H237758 6.398 10.434 3.481 -2.5892 -0.5339 -0.3229 +27456TIP3 OH237759 2.676 1.527 21.923 0.3595 0.1705 0.5640 +27456TIP3 H137760 2.706 1.515 21.832 -0.5343 -0.7138 0.3526 +27456TIP3 H237761 2.688 1.441 21.963 3.0055 1.1186 2.0477 +27457TIP3 OH237762 4.751 7.020 23.398 0.3702 0.2509 -0.0455 +27457TIP3 H137763 4.671 7.030 23.346 0.3249 -0.9886 -0.2378 +27457TIP3 H237764 4.720 6.990 23.483 0.6415 -0.5260 -0.2146 +27458TIP3 OH237765 10.106 8.525 23.429 -0.1016 0.0856 -0.3065 +27458TIP3 H137766 10.062 8.441 23.445 -0.5663 0.4930 0.6612 +27458TIP3 H237767 10.118 8.562 23.517 -1.6672 1.9168 -0.8015 +27459TIP3 OH237768 11.343 6.558 0.302 0.2331 -0.1750 0.5316 +27459TIP3 H137769 11.375 6.648 0.308 -0.6767 0.0826 1.8585 +27459TIP3 H237770 11.340 6.528 0.392 -0.5755 -1.1475 0.1872 +27460TIP3 OH237771 2.725 2.290 21.721 -0.5510 -0.7433 0.0426 +27460TIP3 H137772 2.710 2.271 21.628 0.9335 -0.3241 -0.3230 +27460TIP3 H237773 2.659 2.238 21.768 -1.5552 -0.6881 -1.2516 +27461TIP3 OH237774 8.833 3.917 20.943 0.3249 0.0482 -0.2872 +27461TIP3 H137775 8.929 3.919 20.940 0.2948 0.9892 -1.1347 +27461TIP3 H237776 8.806 3.974 20.871 -0.8540 0.6627 0.6089 +27462TIP3 OH237777 4.168 11.251 0.750 -0.3378 -0.0467 0.6219 +27462TIP3 H137778 4.116 11.177 0.783 -0.5736 -0.3398 -0.3618 +27462TIP3 H237779 4.121 11.279 0.670 1.0773 -0.4024 -0.3679 +27463TIP3 OH237780 2.608 3.375 19.148 -0.2998 -0.2347 -0.2715 +27463TIP3 H137781 2.517 3.349 19.162 -0.1086 -1.2767 -0.8620 +27463TIP3 H237782 2.622 3.365 19.054 0.5348 -0.4724 -0.1327 +27464TIP3 OH237783 4.192 0.791 0.317 -0.4473 -0.6098 -0.0515 +27464TIP3 H137784 4.108 0.827 0.289 -0.2297 -0.3482 -0.3759 +27464TIP3 H237785 4.172 0.742 0.397 -0.9015 -0.5241 -0.1121 +27465TIP3 OH237786 7.275 6.587 22.576 -0.2331 0.3371 -0.2798 +27465TIP3 H137787 7.262 6.636 22.657 0.2659 -1.1338 0.7357 +27465TIP3 H237788 7.195 6.602 22.526 -0.4712 1.4155 0.3873 +27466TIP3 OH237789 10.075 9.690 0.129 -0.0930 0.0218 -0.4498 +27466TIP3 H137790 10.153 9.732 0.092 -0.0139 1.7518 1.4464 +27466TIP3 H237791 10.105 9.657 0.214 -1.1795 -0.3171 -0.1889 +27467TIP3 OH237792 2.854 3.971 23.127 0.2415 -0.1279 0.6240 +27467TIP3 H137793 2.835 4.014 23.210 -0.2712 3.8526 -1.3111 +27467TIP3 H237794 2.927 4.020 23.090 0.6949 -1.9936 -1.1434 +27468TIP3 OH237795 7.071 11.154 21.578 -0.1493 -0.3711 -0.3390 +27468TIP3 H137796 7.044 11.233 21.626 0.6618 -0.8892 1.0530 +27468TIP3 H237797 6.992 11.100 21.573 0.1451 -1.1621 2.2193 +27469TIP3 OH237798 11.262 2.531 1.566 0.0427 -1.0338 -0.1251 +27469TIP3 H137799 11.191 2.467 1.559 0.0647 -0.9530 -1.3715 +27469TIP3 H237800 11.219 2.616 1.557 0.3003 -0.9931 -1.1088 +27470TIP3 OH237801 5.607 9.069 3.095 -0.4122 -0.0541 0.0164 +27470TIP3 H137802 5.625 9.163 3.088 0.1759 -0.1357 0.4346 +27470TIP3 H237803 5.515 9.065 3.122 0.1551 0.4642 2.2382 +27471TIP3 OH237804 9.372 7.452 0.985 0.4501 -0.0529 0.2656 +27471TIP3 H137805 9.403 7.364 1.005 -0.7539 -0.4409 0.5067 +27471TIP3 H237806 9.448 7.509 0.998 0.8405 -0.8616 1.6024 +27472TIP3 OH237807 0.227 9.538 1.569 -0.8928 -0.1421 -0.2639 +27472TIP3 H137808 0.302 9.478 1.567 -1.5227 -0.9501 -0.1006 +27472TIP3 H237809 0.230 9.582 1.484 -0.6402 -0.6747 -0.5363 +27473TIP3 OH237810 1.821 9.591 22.384 -0.4459 -0.1983 -0.8530 +27473TIP3 H137811 1.806 9.672 22.335 -0.1987 0.5483 0.2770 +27473TIP3 H237812 1.906 9.605 22.426 -1.2945 -0.2293 0.9313 +27474TIP3 OH237813 0.485 4.143 21.978 -0.1781 0.0116 0.2794 +27474TIP3 H137814 0.483 4.091 22.058 -0.5844 -0.8526 -0.2659 +27474TIP3 H237815 0.459 4.231 22.005 -0.1142 -0.2195 1.1212 +27475TIP3 OH237816 9.579 10.444 2.447 -0.1167 0.7233 -0.0810 +27475TIP3 H137817 9.532 10.372 2.491 0.3384 -0.4028 -1.3598 +27475TIP3 H237818 9.670 10.414 2.443 0.3075 1.9047 0.3846 +27476TIP3 OH237819 9.791 11.556 20.878 -0.0285 0.1332 0.4352 +27476TIP3 H137820 9.838 11.639 20.866 -0.7074 0.2465 -2.1378 +27476TIP3 H237821 9.712 11.580 20.926 0.6016 0.6442 1.2516 +27477TIP3 OH237822 10.526 0.844 3.217 -0.0116 0.2551 0.3041 +27477TIP3 H137823 10.526 0.759 3.173 3.9112 -0.9414 2.0632 +27477TIP3 H237824 10.461 0.835 3.286 -1.4224 -0.3174 -1.0384 +27478TIP3 OH237825 9.247 11.295 20.708 0.2456 -0.2461 0.5207 +27478TIP3 H137826 9.252 11.220 20.768 -2.0792 -1.7938 -1.0743 +27478TIP3 H237827 9.318 11.280 20.645 1.4170 0.3289 1.6433 +27479TIP3 OH237828 6.376 0.291 22.954 -0.0776 0.2089 -0.1121 +27479TIP3 H137829 6.425 0.301 23.035 1.8183 -0.4293 -1.1027 +27479TIP3 H237830 6.295 0.247 22.980 1.5680 -2.3385 1.1840 +27480TIP3 OH237831 10.503 0.066 22.249 0.0113 -0.6743 -0.5151 +27480TIP3 H137832 10.566 0.137 22.236 -0.6505 -0.2939 -1.7289 +27480TIP3 H237833 10.456 0.091 22.329 0.5718 -0.3528 -0.2752 +27481TIP3 OH237834 2.751 5.047 1.223 -0.3603 -0.0228 0.1692 +27481TIP3 H137835 2.761 4.963 1.268 2.0474 -0.0415 -0.2309 +27481TIP3 H237836 2.780 5.112 1.288 2.0975 0.0367 -0.8654 +27482TIP3 OH237837 5.799 1.428 21.588 -0.4243 0.2755 -0.1221 +27482TIP3 H137838 5.752 1.504 21.622 1.0237 0.6266 1.2644 +27482TIP3 H237839 5.866 1.466 21.531 0.3988 0.0872 0.6930 +27483TIP3 OH237840 10.176 6.843 0.511 -0.1997 -1.1241 0.2148 +27483TIP3 H137841 10.214 6.880 0.590 -2.0090 0.1084 0.5905 +27483TIP3 H237842 10.227 6.881 0.440 -1.4465 1.6503 0.6246 +27484TIP3 OH237843 2.614 6.817 20.824 0.4146 0.2838 -0.2629 +27484TIP3 H137844 2.699 6.849 20.852 -0.5191 0.6474 2.5532 +27484TIP3 H237845 2.564 6.896 20.803 0.0931 0.2336 0.3038 +27485TIP3 OH237846 10.788 5.746 20.463 0.4274 0.6483 0.0977 +27485TIP3 H137847 10.868 5.749 20.412 0.6897 -0.3956 0.4092 +27485TIP3 H237848 10.726 5.699 20.408 -0.0633 1.6725 -0.2474 +27486TIP3 OH237849 5.202 2.393 2.841 0.3621 0.8495 -0.0456 +27486TIP3 H137850 5.179 2.477 2.879 -0.0430 1.3762 -1.3893 +27486TIP3 H237851 5.297 2.388 2.847 0.3492 1.2160 0.4217 +27487TIP3 OH237852 4.772 6.112 3.608 -0.1728 -0.0108 -0.1321 +27487TIP3 H137853 4.738 6.170 3.676 0.6350 -0.2001 0.4506 +27487TIP3 H237854 4.724 6.030 3.620 -1.0661 0.4059 -0.7330 +27488TIP3 OH237855 11.124 3.068 23.344 -0.3929 -0.0814 -0.4255 +27488TIP3 H137856 11.092 3.138 23.401 1.5962 -0.4407 1.2317 +27488TIP3 H237857 11.123 3.107 23.256 -1.1916 1.3467 0.1881 +27489TIP3 OH237858 2.308 3.176 2.648 0.5949 -0.2871 0.4791 +27489TIP3 H137859 2.335 3.091 2.683 2.3655 0.5043 1.1408 +27489TIP3 H237860 2.379 3.235 2.672 0.5706 0.8856 -2.0956 +27490TIP3 OH237861 11.396 5.006 22.117 -0.6995 0.1364 -0.2102 +27490TIP3 H137862 11.465 5.014 22.051 -0.9758 0.4713 -0.4613 +27490TIP3 H237863 11.441 4.970 22.194 -0.2500 0.3252 -0.3773 +27491TIP3 OH237864 4.985 1.335 2.055 -0.5332 0.5928 0.1406 +27491TIP3 H137865 4.930 1.290 2.119 0.1721 0.1460 0.4434 +27491TIP3 H237866 5.053 1.377 2.107 0.3733 -0.2296 -0.3398 +27492TIP3 OH237867 8.221 1.619 23.347 -0.4029 0.2513 -0.2625 +27492TIP3 H137868 8.218 1.680 23.273 1.3633 0.2720 -0.3511 +27492TIP3 H237869 8.275 1.662 23.412 1.5211 -1.4773 -0.6093 +27493TIP3 OH237870 10.300 3.474 21.283 0.7947 0.3572 0.6069 +27493TIP3 H137871 10.374 3.528 21.259 2.4658 -1.4618 1.3609 +27493TIP3 H237872 10.273 3.506 21.369 0.5448 1.1654 0.2335 +27494TIP3 OH237873 2.735 9.688 1.100 -0.0483 0.2816 -0.2370 +27494TIP3 H137874 2.821 9.729 1.108 -1.0306 2.3273 0.4926 +27494TIP3 H237875 2.709 9.668 1.190 -1.1684 1.5513 -0.2613 +27495TIP3 OH237876 3.570 10.664 1.030 0.0150 -0.0396 0.4334 +27495TIP3 H137877 3.491 10.628 0.990 0.5383 -1.4559 0.6144 +27495TIP3 H237878 3.641 10.631 0.975 0.4828 1.3854 0.1569 +27496TIP3 OH237879 7.698 2.720 1.262 0.1397 0.3736 0.6574 +27496TIP3 H137880 7.616 2.727 1.214 -0.2089 -1.2911 0.9507 +27496TIP3 H237881 7.677 2.752 1.350 -0.3244 -0.4601 0.8570 +27497TIP3 OH237882 1.333 1.285 0.096 0.0651 0.2871 -0.3188 +27497TIP3 H137883 1.303 1.329 0.017 0.7291 0.1868 -0.6272 +27497TIP3 H237884 1.420 1.321 0.113 -0.3873 0.9158 0.8350 +27498TIP3 OH237885 5.061 7.253 1.244 0.4911 -0.0907 0.2958 +27498TIP3 H137886 4.982 7.296 1.278 0.4378 0.8237 -0.9071 +27498TIP3 H237887 5.113 7.325 1.208 1.0705 -0.8836 -0.4837 +27499TIP3 OH237888 9.175 6.989 20.482 0.3204 0.1278 -0.1767 +27499TIP3 H137889 9.125 6.981 20.564 1.9872 -2.5509 0.7080 +27499TIP3 H237890 9.111 6.972 20.413 -0.7482 0.6318 0.6542 +27500TIP3 OH237891 3.513 4.688 3.004 -0.4675 -0.2501 0.2870 +27500TIP3 H137892 3.533 4.621 3.069 -0.3915 2.0899 2.8435 +27500TIP3 H237893 3.429 4.660 2.966 -1.2392 -1.0246 2.4156 +27501TIP3 OH237894 10.152 5.007 0.271 -0.2315 0.4266 0.1701 +27501TIP3 H137895 10.228 5.012 0.329 -0.2721 1.1659 0.1772 +27501TIP3 H237896 10.178 5.059 0.194 -0.5106 0.1903 -0.0855 +27502TIP3 OH237897 8.017 7.022 21.846 -0.0634 0.1711 -0.5342 +27502TIP3 H137898 8.072 6.975 21.784 -0.6669 -3.4418 1.3860 +27502TIP3 H237899 7.931 6.980 21.838 -0.1675 -0.4732 2.5931 +27503TIP3 OH237900 9.154 4.244 3.276 -0.2174 0.5046 0.4777 +27503TIP3 H137901 9.093 4.195 3.220 -0.9352 1.4492 0.3983 +27503TIP3 H237902 9.219 4.280 3.215 -0.5532 0.8823 0.3349 +27504TIP3 OH237903 10.425 1.709 0.385 0.2090 -0.7133 -0.4216 +27504TIP3 H137904 10.477 1.786 0.363 -0.8836 0.8162 1.9587 +27504TIP3 H237905 10.378 1.688 0.304 1.3269 0.4593 -1.4188 +27505TIP3 OH237906 1.041 5.165 3.581 0.6412 -0.4059 0.2787 +27505TIP3 H137907 1.134 5.188 3.590 0.0893 3.3818 -1.6473 +27505TIP3 H237908 1.007 5.167 3.671 1.9851 0.5115 0.7957 +27506TIP3 OH237909 8.177 10.188 0.333 0.2647 0.3960 -0.0184 +27506TIP3 H137910 8.235 10.240 0.388 -0.1111 -0.8229 1.5815 +27506TIP3 H237911 8.138 10.123 0.392 1.6547 -2.5653 -2.0906 +27507TIP3 OH237912 2.561 1.009 3.238 0.1621 0.1338 -0.3899 +27507TIP3 H137913 2.589 0.941 3.300 -0.4692 0.8703 0.7493 +27507TIP3 H237914 2.489 0.968 3.189 0.3975 -0.3284 -0.3538 +27508TIP3 OH237915 5.363 10.357 0.996 -0.3091 -0.0236 -0.2647 +27508TIP3 H137916 5.350 10.314 0.912 -1.5883 0.7938 -0.5207 +27508TIP3 H237917 5.414 10.435 0.977 -0.1674 -0.0976 -0.1929 +27509TIP3 OH237918 3.137 6.353 20.266 0.0825 0.7206 0.2180 +27509TIP3 H137919 3.229 6.379 20.262 0.3038 -0.1824 -0.9638 +27509TIP3 H237920 3.107 6.385 20.351 1.6285 0.5746 0.8497 +27510TIP3 OH237921 5.185 9.569 19.859 0.2350 -0.2144 -0.2350 +27510TIP3 H137922 5.193 9.474 19.868 -2.3783 -0.6945 -2.1582 +27510TIP3 H237923 5.169 9.600 19.948 -0.5019 -1.7705 0.2006 +27511TIP3 OH237924 7.619 7.468 1.382 -0.6587 0.1208 -0.0963 +27511TIP3 H137925 7.708 7.446 1.410 -0.6560 -0.1966 -0.3538 +27511TIP3 H237926 7.617 7.449 1.289 -1.9722 -3.1994 0.4834 +27512TIP3 OH237927 1.749 8.020 2.550 0.1420 -0.2494 0.6009 +27512TIP3 H137928 1.796 8.098 2.578 -1.2123 0.7459 0.2230 +27512TIP3 H237929 1.736 8.032 2.456 -0.4057 -0.7417 0.6034 +27513TIP3 OH237930 7.428 1.719 23.052 -0.5944 0.5243 -0.2094 +27513TIP3 H137931 7.342 1.761 23.044 -0.3240 1.6501 1.9383 +27513TIP3 H237932 7.430 1.688 23.143 0.1647 -2.0953 -1.0628 +27514TIP3 OH237933 7.994 1.602 22.248 -0.1346 0.7473 -0.1763 +27514TIP3 H137934 7.935 1.535 22.213 -0.9376 0.0600 2.3060 +27514TIP3 H237935 7.960 1.684 22.213 -2.0722 0.2876 0.5118 +27515TIP3 OH237936 0.062 7.251 21.248 0.5211 0.0086 -0.6793 +27515TIP3 H137937 0.156 7.244 21.234 0.4251 -0.8360 -0.9798 +27515TIP3 H237938 0.042 7.344 21.235 0.8452 -0.2512 -3.6322 +27516TIP3 OH237939 9.663 11.698 22.137 0.3116 -0.5701 0.1228 +27516TIP3 H137940 9.703 11.616 22.107 1.1546 0.0928 -0.6240 +27516TIP3 H237941 9.569 11.687 22.119 0.2682 -1.7354 0.9253 +27517TIP3 OH237942 10.276 0.200 21.374 -0.1177 0.4722 0.5384 +27517TIP3 H137943 10.326 0.240 21.303 -0.8311 -2.1401 -1.5950 +27517TIP3 H237944 10.342 0.153 21.425 0.2193 1.1700 0.7567 +27518TIP3 OH237945 7.082 8.311 23.321 0.1783 0.1206 -0.3633 +27518TIP3 H137946 7.159 8.355 23.286 0.0543 1.8027 1.3079 +27518TIP3 H237947 7.048 8.371 23.387 -2.7864 -0.3998 -1.2573 +27519TIP3 OH237948 0.253 7.166 2.168 -0.5350 -0.4507 0.0378 +27519TIP3 H137949 0.200 7.144 2.245 -0.7711 -1.6851 -0.4601 +27519TIP3 H237950 0.263 7.261 2.173 -2.5381 -0.1986 0.3310 +27520TIP3 OH237951 5.426 1.527 1.807 0.9672 -0.0217 0.2526 +27520TIP3 H137952 5.458 1.589 1.872 0.3029 0.3729 0.2118 +27520TIP3 H237953 5.393 1.582 1.736 0.0821 -0.4133 0.3522 +27521TIP3 OH237954 0.307 10.830 2.102 -0.6221 -0.2431 0.0356 +27521TIP3 H137955 0.218 10.795 2.111 -0.3060 -1.3985 -0.9727 +27521TIP3 H237956 0.295 10.915 2.061 -1.2857 -0.2986 0.1022 +27522TIP3 OH237957 8.523 6.955 19.111 0.3797 0.3083 -0.2125 +27522TIP3 H137958 8.504 7.049 19.115 1.5789 0.5829 -0.6435 +27522TIP3 H237959 8.438 6.913 19.128 -0.2726 1.4624 -0.4851 +27523TIP3 OH237960 7.343 8.947 0.283 0.1001 -0.8595 0.4103 +27523TIP3 H137961 7.322 9.038 0.265 -0.5550 -0.7448 1.6765 +27523TIP3 H237962 7.437 8.947 0.301 0.3444 -0.6485 -0.7747 +27524TIP3 OH237963 11.072 7.502 4.083 -0.0253 -0.1363 -0.0584 +27524TIP3 H137964 11.145 7.442 4.098 -0.1934 -0.4514 -0.4949 +27524TIP3 H237965 11.016 7.492 4.161 0.1323 -0.2742 0.0377 +27525TIP3 OH237966 1.391 5.645 23.504 -0.8304 0.1709 0.0473 +27525TIP3 H137967 1.312 5.694 23.479 -0.5219 1.1124 0.8267 +27525TIP3 H237968 1.372 5.613 23.592 -1.7136 -2.6721 -1.0728 +27526TIP3 OH237969 9.764 0.031 22.582 -0.0536 -0.4854 0.2756 +27526TIP3 H137970 9.737 -0.009 22.665 1.4838 1.0385 1.5823 +27526TIP3 H237971 9.843 0.081 22.604 -0.8331 1.7661 -1.6408 +27527TIP3 OH237972 10.841 10.139 22.257 0.0567 0.1251 0.5364 +27527TIP3 H137973 10.830 10.234 22.258 -0.2387 0.3498 -3.8119 +27527TIP3 H237974 10.932 10.126 22.283 0.2824 1.6623 0.6418 +27528TIP3 OH237975 4.824 5.334 1.151 -0.6104 0.4740 -0.0222 +27528TIP3 H137976 4.896 5.334 1.087 -0.3233 -0.7347 0.2731 +27528TIP3 H237977 4.786 5.246 1.145 -0.9233 0.5142 1.0829 +27529TIP3 OH237978 11.615 0.547 21.833 -0.4340 -0.2134 -0.5102 +27529TIP3 H137979 11.534 0.504 21.804 0.1467 -1.1988 -0.7294 +27529TIP3 H237980 11.633 0.507 21.918 -0.7161 0.7559 0.0227 +27530TIP3 OH237981 5.786 3.642 20.396 0.2795 -0.1185 0.1283 +27530TIP3 H137982 5.759 3.734 20.392 0.1134 -0.2170 -1.5071 +27530TIP3 H237983 5.703 3.594 20.392 0.4230 -0.3462 -0.1002 +27531TIP3 OH237984 8.625 5.787 20.933 -0.2338 0.0242 -0.1936 +27531TIP3 H137985 8.657 5.862 20.884 0.2269 0.4131 0.6711 +27531TIP3 H237986 8.531 5.784 20.915 0.0420 -0.3021 -1.6738 +27532TIP3 OH237987 4.759 5.809 22.941 -0.1738 -0.5383 0.0327 +27532TIP3 H137988 4.822 5.747 22.979 0.3262 -0.3187 -0.4403 +27532TIP3 H237989 4.811 5.864 22.883 -0.7135 -0.0156 0.0391 +27533TIP3 OH237990 3.757 10.696 22.309 -0.6373 0.2157 0.0201 +27533TIP3 H137991 3.787 10.605 22.315 0.3715 0.4898 -0.6039 +27533TIP3 H237992 3.784 10.735 22.393 -0.9000 -0.0136 0.2121 +27534TIP3 OH237993 11.454 2.023 3.610 -0.1597 -0.1087 0.3024 +27534TIP3 H137994 11.519 1.953 3.602 -0.9958 -0.6839 -4.7458 +27534TIP3 H237995 11.372 1.977 3.629 -0.3063 -0.3144 -0.7536 +27535TIP3 OH237996 5.525 10.443 4.109 -0.9658 -0.2921 0.0169 +27535TIP3 H137997 5.543 10.528 4.149 3.2789 -0.2407 -1.4930 +27535TIP3 H237998 5.579 10.382 4.159 -1.2702 -1.4660 -1.0440 +27536TIP3 OH237999 10.254 2.705 22.657 0.6235 -0.0127 -0.0509 +27536TIP3 H138000 10.205 2.728 22.578 -0.5595 -2.2214 -0.0469 +27536TIP3 H238001 10.278 2.789 22.696 -0.6151 1.1340 -1.6281 +27537TIP3 OH238002 4.680 1.880 22.679 -0.2407 0.5942 0.3285 +27537TIP3 H138003 4.772 1.880 22.652 -0.1506 -2.8255 0.3113 +27537TIP3 H238004 4.673 1.958 22.735 1.5275 3.3901 -2.9001 +27538TIP3 OH238005 2.120 11.388 23.533 0.4118 -0.0352 -0.1065 +27538TIP3 H138006 2.135 11.329 23.459 0.4031 2.0591 -1.8746 +27538TIP3 H238007 2.070 11.461 23.496 0.6813 1.2505 1.8995 +27539TIP3 OH238008 3.478 4.534 20.387 0.3695 0.0542 0.1531 +27539TIP3 H138009 3.531 4.589 20.329 -0.6715 2.7135 1.5030 +27539TIP3 H238010 3.430 4.597 20.441 -4.1782 -2.1060 -0.9183 +27540TIP3 OH238011 3.802 2.935 19.219 0.1718 0.0503 -0.0375 +27540TIP3 H138012 3.753 3.007 19.179 0.9591 0.7562 0.2458 +27540TIP3 H238013 3.828 2.968 19.305 -1.7210 -1.5331 1.2580 +27541TIP3 OH238014 11.213 5.883 19.447 0.9487 0.1176 0.4776 +27541TIP3 H138015 11.169 5.803 19.477 0.1426 -0.0532 -1.0509 +27541TIP3 H238016 11.283 5.851 19.390 1.0106 0.4944 0.3411 +27542TIP3 OH238017 5.998 3.574 20.672 0.4973 0.4235 0.0991 +27542TIP3 H138018 5.983 3.488 20.634 -1.4454 1.5520 -1.9234 +27542TIP3 H238019 6.029 3.556 20.761 0.5352 -2.3261 -0.3850 +27543TIP3 OH238020 2.865 4.833 1.358 -0.0001 -0.1696 0.3579 +27543TIP3 H138021 2.904 4.747 1.345 -1.7251 -1.2636 1.8402 +27543TIP3 H238022 2.861 4.844 1.453 -2.8070 0.0059 0.3260 +27544TIP3 OH238023 6.028 5.024 2.669 -0.3597 -0.3975 0.3333 +27544TIP3 H138024 5.982 4.954 2.716 0.8324 -0.5859 1.2444 +27544TIP3 H238025 5.972 5.101 2.681 -0.7607 -0.7630 0.8793 +27545TIP3 OH238026 0.905 6.706 0.541 -0.2998 -0.3375 -0.5681 +27545TIP3 H138027 0.869 6.793 0.557 -0.0864 -0.3255 -0.1433 +27545TIP3 H238028 0.926 6.706 0.447 -1.4381 -0.3616 -0.8286 +27546TIP3 OH238029 1.332 7.415 0.652 -0.3428 0.4611 0.1852 +27546TIP3 H138030 1.336 7.322 0.674 -0.8364 0.8138 1.9184 +27546TIP3 H238031 1.274 7.419 0.575 -2.6843 -0.4379 1.7951 +27547TIP3 OH238032 1.693 11.063 21.063 0.8201 0.2436 0.3165 +27547TIP3 H138033 1.649 10.996 21.011 2.0027 -0.3691 0.0695 +27547TIP3 H238034 1.786 11.040 21.059 1.2584 1.8805 0.2509 +27548TIP3 OH238035 8.137 9.309 22.786 0.1970 0.6743 0.8396 +27548TIP3 H138036 8.202 9.244 22.813 0.3659 0.6196 0.3206 +27548TIP3 H238037 8.115 9.356 22.866 1.1238 0.9156 0.9606 +27549TIP3 OH238038 3.338 4.484 20.060 -0.2071 -0.0670 0.0988 +27549TIP3 H138039 3.408 4.423 20.080 -0.6766 -0.1330 1.6718 +27549TIP3 H238040 3.378 4.549 20.002 1.5805 0.6867 2.0491 +27550TIP3 OH238041 10.857 4.916 22.027 0.0461 -0.3906 -0.3388 +27550TIP3 H138042 10.865 4.868 21.945 0.7834 -1.1038 0.1346 +27550TIP3 H238043 10.864 5.008 22.001 -0.2314 -0.5782 -1.1226 +27551TIP3 OH238044 0.296 9.016 21.354 -0.1879 0.0908 0.2491 +27551TIP3 H138045 0.366 8.977 21.301 -0.2137 -0.6958 0.7777 +27551TIP3 H238046 0.276 8.949 21.419 -3.8547 -1.2634 -1.9738 +27552TIP3 OH238047 8.774 7.205 20.622 -0.1304 -0.1939 -0.1970 +27552TIP3 H138048 8.847 7.242 20.572 -0.3846 -0.3481 -0.6771 +27552TIP3 H238049 8.709 7.275 20.626 0.1361 0.0337 0.4484 +27553TIP3 OH238050 11.055 8.561 21.181 -0.2479 0.9608 0.2373 +27553TIP3 H138051 11.039 8.479 21.227 0.2335 1.3344 1.1250 +27553TIP3 H238052 10.969 8.590 21.152 -0.1894 -0.9433 -2.0857 +27554TIP3 OH238053 4.489 3.400 2.747 0.5495 -0.4429 -0.4303 +27554TIP3 H138054 4.417 3.424 2.689 -0.1437 1.1024 0.9851 +27554TIP3 H238055 4.563 3.451 2.716 1.4491 -2.8553 -2.5831 +27555TIP3 OH238056 6.391 11.004 2.234 0.3114 -0.4394 -0.0578 +27555TIP3 H138057 6.400 11.059 2.311 1.0403 0.1229 -0.5250 +27555TIP3 H238058 6.344 11.057 2.170 1.5084 -0.1060 -0.7102 +27556TIP3 OH238059 5.727 3.899 2.162 0.1895 0.2120 1.3855 +27556TIP3 H138060 5.751 3.990 2.181 -1.2061 0.9182 -0.0331 +27556TIP3 H238061 5.732 3.892 2.067 0.7618 -1.3593 1.5103 +27557TIP3 OH238062 6.999 6.993 21.844 0.7517 -0.0676 -0.1257 +27557TIP3 H138063 7.045 7.060 21.895 -0.2658 0.6467 -0.1226 +27557TIP3 H238064 6.956 6.938 21.910 -0.1466 0.5521 -0.1840 +27558TIP3 OH238065 6.919 5.139 22.882 0.4536 0.5844 0.3231 +27558TIP3 H138066 6.830 5.170 22.866 0.1131 -0.0894 0.8765 +27558TIP3 H238067 6.931 5.066 22.822 -0.1703 -0.7551 1.7688 +27559TIP3 OH238068 6.537 7.438 21.910 0.1366 1.0781 -0.0576 +27559TIP3 H138069 6.595 7.410 21.840 -0.1143 1.8611 -0.5939 +27559TIP3 H238070 6.570 7.525 21.934 -1.8836 2.3430 -1.6139 +27560TIP3 OH238071 5.789 5.715 20.203 -0.3923 -0.0223 -0.1584 +27560TIP3 H138072 5.748 5.765 20.273 0.1170 -0.4821 0.4799 +27560TIP3 H238073 5.740 5.633 20.200 -0.2597 -0.1002 -0.1811 +27561TIP3 OH238074 2.324 11.657 20.715 -0.1299 -0.3877 -0.0217 +27561TIP3 H138075 2.318 11.703 20.799 -1.4692 -0.0884 -0.2615 +27561TIP3 H238076 2.361 11.571 20.738 0.5669 0.0866 0.7019 +27562TIP3 OH238077 9.290 3.696 22.659 -0.6607 -0.4111 0.2334 +27562TIP3 H138078 9.218 3.708 22.597 -1.1931 -0.0123 0.9228 +27562TIP3 H238079 9.317 3.785 22.682 -2.0324 -0.4868 2.3618 +27563TIP3 OH238080 3.263 4.038 19.628 -0.0711 0.0751 -0.3389 +27563TIP3 H138081 3.219 3.981 19.565 -1.0571 1.8208 -1.2866 +27563TIP3 H238082 3.213 4.028 19.709 -0.1584 -0.4754 -0.4566 +27564TIP3 OH238083 0.052 6.297 23.332 0.2736 0.3353 -0.1261 +27564TIP3 H138084 -0.036 6.311 23.366 0.2274 -1.3273 0.5041 +27564TIP3 H238085 0.053 6.343 23.248 -1.1984 0.3534 -0.1539 +27565TIP3 OH238086 7.475 8.441 1.877 -0.4434 -0.4093 -0.6304 +27565TIP3 H138087 7.483 8.417 1.784 -1.5634 -0.4694 -0.7277 +27565TIP3 H238088 7.514 8.368 1.924 1.8727 0.4618 -1.0790 +27566TIP3 OH238089 3.825 0.244 2.900 -0.6960 -0.0480 -0.0390 +27566TIP3 H138090 3.901 0.303 2.904 -1.0979 0.5001 -0.3102 +27566TIP3 H238091 3.796 0.235 2.991 0.4161 -1.2349 0.2227 +27567TIP3 OH238092 9.243 7.077 1.888 0.2647 0.2876 0.2936 +27567TIP3 H138093 9.160 7.120 1.912 1.0270 1.0951 1.6271 +27567TIP3 H238094 9.300 7.091 1.964 1.4752 -0.6779 -0.3975 +27568TIP3 OH238095 3.349 2.540 19.734 0.2896 -0.4393 -0.0821 +27568TIP3 H138096 3.318 2.459 19.775 0.2819 0.3134 1.4399 +27568TIP3 H238097 3.270 2.578 19.695 0.6630 -2.2907 -2.9593 +27569TIP3 OH238098 6.280 11.214 0.518 -0.7982 -0.5248 -0.3945 +27569TIP3 H138099 6.201 11.191 0.468 -1.7117 1.2677 0.1460 +27569TIP3 H238100 6.333 11.265 0.458 0.2686 -2.2115 -0.9424 +27570TIP3 OH238101 10.681 7.351 19.620 0.1026 0.3008 0.3889 +27570TIP3 H138102 10.642 7.426 19.665 -0.1122 1.0341 -0.9599 +27570TIP3 H238103 10.750 7.389 19.566 -1.3103 -0.1526 -1.8604 +27571TIP3 OH238104 9.547 0.489 21.277 -0.0115 -0.1054 0.3817 +27571TIP3 H138105 9.542 0.394 21.288 0.3680 -0.1814 -0.0780 +27571TIP3 H238106 9.468 0.512 21.228 1.1086 -0.5402 -1.7720 +27572TIP3 OH238107 0.807 11.212 23.080 -0.1186 -0.9292 0.3688 +27572TIP3 H138108 0.807 11.276 23.008 0.7580 -1.4688 -0.1234 +27572TIP3 H238109 0.900 11.196 23.098 -0.2946 -0.2309 2.1569 +27573TIP3 OH238110 9.181 0.623 0.042 0.1079 0.1230 0.2574 +27573TIP3 H138111 9.183 0.579 -0.043 0.9819 0.2526 0.2008 +27573TIP3 H238112 9.097 0.597 0.080 0.2890 -1.0360 -0.0740 +27574TIP3 OH238113 3.559 8.537 1.234 -0.0562 -0.1370 0.5492 +27574TIP3 H138114 3.466 8.514 1.237 -0.9787 3.0663 0.9669 +27574TIP3 H238115 3.589 8.527 1.324 -0.0517 -0.9079 0.4688 +27575TIP3 OH238116 0.949 6.874 2.680 0.3507 -0.3273 -0.3400 +27575TIP3 H138117 0.885 6.812 2.715 -1.6174 1.5364 -0.4289 +27575TIP3 H238118 1.005 6.821 2.623 -1.0405 -2.0663 -0.1750 +27576TIP3 OH238119 2.843 7.341 19.572 0.5536 0.1665 -0.1890 +27576TIP3 H138120 2.886 7.293 19.502 0.3675 -0.5711 0.1867 +27576TIP3 H238121 2.788 7.275 19.616 -0.7976 1.0354 -0.5290 +27577TIP3 OH238122 0.343 10.197 3.306 0.4921 -0.1330 -0.6507 +27577TIP3 H138123 0.291 10.125 3.340 1.2032 -1.3728 -2.0826 +27577TIP3 H238124 0.291 10.233 3.234 -0.3891 1.5802 0.7912 +27578TIP3 OH238125 10.367 0.843 2.672 -0.0552 0.0381 0.2278 +27578TIP3 H138126 10.375 0.936 2.693 1.4928 -0.0811 0.2646 +27578TIP3 H238127 10.406 0.835 2.584 -1.0372 -0.4371 -0.1819 +27579TIP3 OH238128 11.624 2.296 23.157 0.5071 -0.0166 0.1553 +27579TIP3 H138129 11.688 2.236 23.119 0.4519 0.6446 -1.0481 +27579TIP3 H238130 11.603 2.259 23.242 0.1789 -1.8991 -0.7076 +27580TIP3 OH238131 10.326 0.728 3.368 -0.6133 -0.1678 0.5810 +27580TIP3 H138132 10.394 0.700 3.430 1.0002 -0.4504 -1.2427 +27580TIP3 H238133 10.305 0.648 3.318 1.1403 0.8546 -1.9829 +27581TIP3 OH238134 9.226 7.181 22.127 -0.3044 -0.3182 0.2010 +27581TIP3 H138135 9.309 7.135 22.142 0.3135 0.8340 0.4442 +27581TIP3 H238136 9.240 7.233 22.048 -0.7360 0.0034 0.3275 +27582TIP3 OH238137 5.707 10.795 2.428 0.5736 -0.0652 -0.3510 +27582TIP3 H138138 5.698 10.828 2.517 -1.0606 -1.3667 0.0187 +27582TIP3 H238139 5.792 10.826 2.399 0.2717 2.1408 0.9097 +27583TIP3 OH238140 4.297 0.989 21.346 -0.0418 0.2772 -0.2678 +27583TIP3 H138141 4.275 1.079 21.368 1.3288 0.3617 0.8720 +27583TIP3 H238142 4.335 0.994 21.258 -0.0771 0.8032 -0.2530 +27584TIP3 OH238143 1.369 4.539 0.954 -0.0585 0.3644 -0.7148 +27584TIP3 H138144 1.434 4.508 0.891 1.9448 -0.0737 1.4186 +27584TIP3 H238145 1.345 4.460 1.003 -0.9196 0.8362 -0.3749 +27585TIP3 OH238146 10.158 7.614 20.896 0.2155 -0.6178 -0.3907 +27585TIP3 H138147 10.192 7.525 20.905 0.6714 -0.5293 -1.1436 +27585TIP3 H238148 10.145 7.644 20.985 -2.3044 -2.3265 -0.0969 +27586TIP3 OH238149 1.486 0.827 4.134 -0.4335 0.2426 -0.7300 +27586TIP3 H138150 1.496 0.918 4.160 -1.2868 0.3515 -0.7564 +27586TIP3 H238151 1.540 0.818 4.055 0.9402 0.2982 0.1635 +27587TIP3 OH238152 8.450 7.744 20.845 0.3325 0.0448 -0.1169 +27587TIP3 H138153 8.534 7.741 20.799 -0.1042 2.2506 -1.1902 +27587TIP3 H238154 8.438 7.655 20.879 2.3436 -0.7323 -1.2634 +27588TIP3 OH238155 2.980 5.464 4.270 -0.1125 0.2034 -0.2503 +27588TIP3 H138156 3.037 5.490 4.343 1.7866 -0.0351 -1.5530 +27588TIP3 H238157 2.990 5.369 4.265 -0.9832 0.1098 -0.2369 +27589TIP3 OH238158 0.835 2.652 0.874 0.2113 0.1002 0.6840 +27589TIP3 H138159 0.771 2.581 0.874 -0.0672 0.3334 1.5549 +27589TIP3 H238160 0.889 2.637 0.797 -0.7714 -0.2208 0.0442 +27590TIP3 OH238161 0.338 1.705 20.669 -0.1128 -0.1289 -0.4062 +27590TIP3 H138162 0.357 1.780 20.725 0.3504 -1.1199 0.8111 +27590TIP3 H238163 0.292 1.742 20.594 -1.8269 1.1063 1.1685 +27591TIP3 OH238164 4.265 10.291 2.698 0.4396 0.3477 -0.0933 +27591TIP3 H138165 4.262 10.331 2.785 -1.7783 -0.0115 0.0439 +27591TIP3 H238166 4.179 10.308 2.661 -0.1023 -2.9672 -0.6156 +27592TIP3 OH238167 2.497 3.460 21.596 -0.3264 -0.3975 0.1763 +27592TIP3 H138168 2.457 3.428 21.515 -0.1108 1.3769 -0.6674 +27592TIP3 H238169 2.494 3.555 21.588 0.9097 -0.2085 1.6677 +27593TIP3 OH238170 5.083 7.121 3.296 0.6767 0.0667 0.2075 +27593TIP3 H138171 5.042 7.179 3.360 -1.4113 -1.3806 0.2713 +27593TIP3 H238172 5.010 7.073 3.256 2.1263 -0.8077 -1.5393 +27594TIP3 OH238173 11.104 7.109 1.451 -0.3134 0.0679 0.2451 +27594TIP3 H138174 11.057 7.087 1.371 -1.7575 -0.4406 1.1871 +27594TIP3 H238175 11.190 7.067 1.441 -0.8615 -0.8938 -0.5734 +27595TIP3 OH238176 10.011 11.183 21.765 -0.4092 0.5462 0.1313 +27595TIP3 H138177 10.005 11.275 21.740 1.7826 1.1228 1.3958 +27595TIP3 H238178 9.980 11.135 21.689 -2.4239 2.3092 -0.2611 +27596TIP3 OH238179 9.570 7.448 2.357 -0.0315 -0.3498 0.4457 +27596TIP3 H138180 9.510 7.486 2.421 1.5555 0.8524 1.2754 +27596TIP3 H238181 9.524 7.454 2.273 -1.5215 -0.5559 1.2221 +27597TIP3 OH238182 6.595 2.396 0.176 0.2134 0.7554 0.1762 +27597TIP3 H138183 6.627 2.450 0.104 -0.8657 0.7908 -0.3032 +27597TIP3 H238184 6.525 2.448 0.216 0.4514 0.5148 0.9345 +27598TIP3 OH238185 9.584 8.034 2.252 -0.3159 -0.3216 -0.0069 +27598TIP3 H138186 9.646 8.106 2.238 0.1895 -0.2783 2.1076 +27598TIP3 H238187 9.515 8.073 2.306 -2.6574 -0.1801 -2.8532 +27599TIP3 OH238188 5.015 11.165 20.674 -0.4375 0.8669 -0.7478 +27599TIP3 H138189 4.981 11.236 20.730 -0.5565 -0.1769 0.5554 +27599TIP3 H238190 5.110 11.173 20.681 -0.4274 1.5304 -1.4594 +27600TIP3 OH238191 5.426 7.220 0.384 0.5676 -0.3339 0.1462 +27600TIP3 H138192 5.346 7.173 0.408 1.3213 -1.3990 0.6482 +27600TIP3 H238193 5.419 7.232 0.290 -0.0935 -0.6080 0.1533 +27601TIP3 OH238194 8.205 1.968 19.747 -0.3352 0.2794 0.5228 +27601TIP3 H138195 8.231 1.879 19.723 1.8545 0.7444 0.9649 +27601TIP3 H238196 8.214 2.018 19.666 -0.3138 0.3507 0.5687 +27602TIP3 OH238197 11.086 6.286 21.421 0.1169 0.6728 0.1240 +27602TIP3 H138198 11.053 6.265 21.509 -0.2753 -1.0638 -0.4039 +27602TIP3 H238199 11.175 6.320 21.436 0.3105 -0.2403 1.1562 +27603TIP3 OH238200 1.146 3.593 2.948 -0.4775 0.8670 -0.0085 +27603TIP3 H138201 1.112 3.681 2.933 0.4184 1.6702 2.2359 +27603TIP3 H238202 1.104 3.564 3.028 0.6604 0.0424 0.3145 +27604TIP3 OH238203 9.721 2.039 22.635 -0.2369 -0.0492 0.4514 +27604TIP3 H138204 9.744 2.060 22.545 -0.2923 -0.5760 0.3153 +27604TIP3 H238205 9.686 1.950 22.632 -1.5167 0.4101 0.7728 +27605TIP3 OH238206 8.088 5.414 19.810 -0.0360 -0.7391 0.5969 +27605TIP3 H138207 8.046 5.346 19.863 -0.6251 -1.9124 -1.2786 +27605TIP3 H238208 8.029 5.427 19.736 1.1182 0.2656 -0.1943 +27606TIP3 OH238209 2.012 4.751 0.893 -0.0750 -0.8685 0.0976 +27606TIP3 H138210 2.057 4.781 0.972 0.3532 -1.0320 -0.0821 +27606TIP3 H238211 2.079 4.754 0.825 -0.0429 -2.1799 0.0577 +27607TIP3 OH238212 8.606 8.536 22.958 -0.3391 0.2183 -0.5558 +27607TIP3 H138213 8.563 8.472 22.901 -0.2813 -0.7165 0.4070 +27607TIP3 H238214 8.560 8.618 22.941 -0.4306 -0.0760 -1.8003 +27608TIP3 OH238215 6.739 1.623 0.026 0.0486 -0.3145 0.3592 +27608TIP3 H138216 6.737 1.718 0.009 0.0940 -0.1011 1.4985 +27608TIP3 H238217 6.647 1.597 0.032 0.0355 -0.3506 0.0076 +27609TIP3 OH238218 7.761 4.758 1.227 -0.1339 0.1731 0.4538 +27609TIP3 H138219 7.707 4.683 1.202 -1.8220 0.3653 3.1781 +27609TIP3 H238220 7.846 4.720 1.252 0.2411 -0.3885 -1.5060 +27610TIP3 OH238221 3.399 9.812 0.748 0.3991 -0.0244 0.0540 +27610TIP3 H138222 3.334 9.882 0.743 -0.2198 -0.6783 -1.6333 +27610TIP3 H238223 3.480 9.857 0.772 -0.4867 0.8894 1.5282 +27611TIP3 OH238224 3.965 10.600 23.041 0.5185 -0.3692 0.8975 +27611TIP3 H138225 3.915 10.578 22.962 0.0179 -2.4462 1.7366 +27611TIP3 H238226 3.901 10.598 23.112 1.1898 0.2473 1.5430 +27612TIP3 OH238227 11.398 10.131 21.298 0.1064 0.3524 -0.0046 +27612TIP3 H138228 11.441 10.211 21.329 -0.1092 0.3643 0.2665 +27612TIP3 H238229 11.331 10.113 21.364 -1.9693 1.7119 -1.6075 +27613TIP3 OH238230 1.578 10.627 0.784 0.0107 -0.3570 0.3058 +27613TIP3 H138231 1.641 10.611 0.854 -1.1927 -2.0038 1.0693 +27613TIP3 H238232 1.495 10.643 0.829 -0.2009 1.6789 -0.6862 +27614TIP3 OH238233 6.607 4.823 22.509 -1.2561 0.2513 0.3264 +27614TIP3 H138234 6.601 4.864 22.595 -0.6545 -0.1571 0.5697 +27614TIP3 H238235 6.644 4.736 22.526 2.5331 1.4521 -0.6695 +27615TIP3 OH238236 3.404 4.812 19.706 0.6277 -1.0162 -0.2730 +27615TIP3 H138237 3.364 4.853 19.783 1.1455 -2.8331 1.0574 +27615TIP3 H238238 3.446 4.884 19.659 -3.5245 0.9053 -1.4368 +27616TIP3 OH238239 8.843 6.364 20.751 0.0857 0.0712 0.4609 +27616TIP3 H138240 8.877 6.277 20.734 0.6984 0.1320 1.2891 +27616TIP3 H238241 8.774 6.351 20.817 -1.1702 0.0108 -0.8168 +27617TIP3 OH238242 2.040 7.973 2.133 -0.6896 -0.0062 0.0192 +27617TIP3 H138243 1.981 8.049 2.127 -0.2802 0.2955 -0.1874 +27617TIP3 H238244 2.126 8.007 2.109 -0.8779 -1.0046 -2.2528 +27618TIP3 OH238245 6.882 6.432 1.151 -0.0736 0.4278 -0.2152 +27618TIP3 H138246 6.814 6.472 1.205 1.2396 1.0039 1.0797 +27618TIP3 H238247 6.944 6.394 1.214 0.0256 -1.4735 -1.3689 +27619TIP3 OH238248 5.539 11.138 3.040 0.0788 -0.1087 -0.5341 +27619TIP3 H138249 5.518 11.147 3.133 1.3122 -1.7686 -0.0528 +27619TIP3 H238250 5.482 11.067 3.010 0.7318 -0.5804 -0.6693 +27620TIP3 OH238251 1.138 9.332 2.665 -0.0330 0.2350 -0.3786 +27620TIP3 H138252 1.074 9.304 2.600 -0.6643 -0.3834 0.4795 +27620TIP3 H238253 1.218 9.284 2.643 -0.9709 -2.0565 0.8146 +27621TIP3 OH238254 9.377 6.224 20.896 0.2199 -0.5735 0.1407 +27621TIP3 H138255 9.437 6.199 20.965 0.9473 0.8679 0.0716 +27621TIP3 H238256 9.433 6.265 20.830 -0.6465 -0.6551 -0.6599 +27622TIP3 OH238257 3.588 11.620 1.195 0.0160 0.2822 0.3771 +27622TIP3 H138258 3.529 11.572 1.253 -0.4260 -0.2947 -0.5208 +27622TIP3 H238259 3.665 11.563 1.188 0.6295 0.9542 1.4089 +27623TIP3 OH238260 0.451 9.880 3.127 -0.1794 -0.1564 0.2046 +27623TIP3 H138261 0.531 9.835 3.154 -0.0553 -0.0870 -0.0417 +27623TIP3 H238262 0.468 9.906 3.037 0.4398 1.9260 0.8720 +27624TIP3 OH238263 5.326 3.158 21.352 -0.4444 -0.4089 0.5660 +27624TIP3 H138264 5.280 3.221 21.298 -0.3137 -0.0356 0.8853 +27624TIP3 H238265 5.339 3.202 21.436 0.5345 -0.4755 0.4691 +27625TIP3 OH238266 5.342 5.432 23.309 0.7227 -0.3153 -0.1278 +27625TIP3 H138267 5.382 5.346 23.323 -1.2107 -1.4325 -1.0560 +27625TIP3 H238268 5.404 5.479 23.254 2.5467 -0.4737 1.6708 +27626TIP3 OH238269 6.274 1.247 1.747 -0.3108 -0.1203 0.3980 +27626TIP3 H138270 6.344 1.185 1.728 -0.1792 -0.3297 1.4757 +27626TIP3 H238271 6.312 1.307 1.811 -0.2013 1.5419 -1.1428 +27627TIP3 OH238272 5.302 0.692 20.203 0.5911 -0.1282 0.6754 +27627TIP3 H138273 5.387 0.727 20.229 2.3140 -1.9043 -2.0108 +27627TIP3 H238274 5.265 0.759 20.146 1.7894 -0.6454 -0.7894 +27628TIP3 OH238275 8.917 0.097 2.489 0.2813 0.2009 -0.1966 +27628TIP3 H138276 8.912 0.179 2.539 0.3228 -0.2941 0.6397 +27628TIP3 H238277 8.989 0.111 2.428 0.5053 0.6775 0.1598 +27629TIP3 OH238278 4.100 6.323 1.227 -0.2276 0.3479 0.3818 +27629TIP3 H138279 4.147 6.300 1.307 1.0836 -2.0382 -0.9659 +27629TIP3 H238280 4.167 6.322 1.159 -1.7899 -0.5780 -1.2032 +27630TIP3 OH238281 4.855 2.364 21.296 -0.1314 -0.4612 -0.3540 +27630TIP3 H138282 4.775 2.355 21.346 -0.1638 1.2714 -0.0393 +27630TIP3 H238283 4.923 2.380 21.361 0.4154 -1.4883 -0.6476 +27631TIP3 OH238284 3.753 2.667 19.168 0.3185 0.2937 -0.5251 +27631TIP3 H138285 3.735 2.760 19.161 0.2948 0.3933 0.7657 +27631TIP3 H238286 3.700 2.628 19.098 -1.4367 1.0362 0.3184 +27632TIP3 OH238287 5.826 1.437 1.254 0.1316 0.3518 0.3700 +27632TIP3 H138288 5.800 1.391 1.174 0.3814 1.7099 -0.5291 +27632TIP3 H238289 5.744 1.470 1.291 0.1569 1.2504 -0.3252 +27633TIP3 OH238290 1.437 4.061 1.124 0.0475 -0.0342 -0.2737 +27633TIP3 H138291 1.398 4.137 1.080 0.5817 1.8845 2.2612 +27633TIP3 H238292 1.378 4.043 1.197 0.4863 -1.4033 -0.2331 +27634TIP3 OH238293 1.184 7.260 19.792 -0.3040 -0.0042 0.1642 +27634TIP3 H138294 1.156 7.245 19.702 0.9598 -1.5826 -0.0018 +27634TIP3 H238295 1.208 7.353 19.794 -1.8604 0.4563 -0.6573 +27635TIP3 OH238296 5.170 3.723 22.218 -0.2113 -0.6750 0.3307 +27635TIP3 H138297 5.245 3.755 22.268 -0.7689 -0.0207 0.7702 +27635TIP3 H238298 5.097 3.726 22.280 -1.1910 1.3468 -0.8165 +27636TIP3 OH238299 5.202 6.874 0.997 0.2290 -0.4773 -0.3503 +27636TIP3 H138300 5.128 6.930 0.976 0.7070 0.8189 1.2483 +27636TIP3 H238301 5.275 6.934 1.009 0.7915 -1.4405 1.2878 +27637TIP3 OH238302 1.617 4.284 18.710 0.0511 0.4211 -0.1683 +27637TIP3 H138303 1.669 4.227 18.654 -0.4148 -1.5491 1.3212 +27637TIP3 H238304 1.682 4.332 18.762 0.4282 -0.3866 0.1175 +27638TIP3 OH238305 6.098 7.997 21.667 0.2526 -0.1270 0.2169 +27638TIP3 H138306 6.097 7.902 21.662 -0.8761 -0.1164 0.0686 +27638TIP3 H238307 6.017 8.021 21.711 -0.4550 0.8373 -1.5026 +27639TIP3 OH238308 7.603 0.667 3.191 -0.2744 0.1489 -0.1481 +27639TIP3 H138309 7.593 0.762 3.184 -0.6930 0.3213 2.1233 +27639TIP3 H238310 7.621 0.651 3.284 0.3586 -1.9589 -0.5740 +27640TIP3 OH238311 7.799 1.579 23.495 0.5559 0.1678 0.2133 +27640TIP3 H138312 7.869 1.516 23.476 1.5410 0.4963 2.3804 +27640TIP3 H238313 7.817 1.654 23.438 0.7384 -0.5703 -0.7230 +27641TIP3 OH238314 6.652 6.015 22.287 -0.0609 0.3559 -0.4952 +27641TIP3 H138315 6.697 6.038 22.206 -0.1401 -0.4854 -0.7875 +27641TIP3 H238316 6.567 5.981 22.259 0.4530 -1.2911 -0.1744 +27642TIP3 OH238317 3.148 3.874 21.422 0.1806 -0.2171 0.0610 +27642TIP3 H138318 3.065 3.921 21.434 -0.0023 -0.1410 -1.4046 +27642TIP3 H238319 3.157 3.865 21.328 1.8943 -0.1567 0.1904 +27643TIP3 OH238320 10.129 4.797 3.063 -0.2537 -0.7282 0.3282 +27643TIP3 H138321 10.083 4.733 3.010 0.1187 -1.8094 1.2755 +27643TIP3 H238322 10.078 4.878 3.052 -1.2556 -1.4053 -0.1622 +27644TIP3 OH238323 5.239 3.809 23.310 -0.3108 -0.0424 0.6705 +27644TIP3 H138324 5.182 3.861 23.366 -0.6379 -0.5756 0.8396 +27644TIP3 H238325 5.324 3.809 23.354 0.9488 3.7717 -1.3106 +27645TIP3 OH238326 7.239 0.964 1.557 0.2026 0.1940 -0.3815 +27645TIP3 H138327 7.249 1.059 1.553 -0.9597 0.2961 -1.1761 +27645TIP3 H238328 7.292 0.938 1.633 2.3445 1.1976 -1.4506 +27646TIP3 OH238329 9.506 8.201 3.190 -0.3182 1.0335 0.1203 +27646TIP3 H138330 9.440 8.268 3.208 -0.6192 0.5736 0.7524 +27646TIP3 H238331 9.579 8.249 3.150 -0.8728 1.6036 -0.2288 +27647TIP3 OH238332 1.066 2.325 22.681 0.4304 -0.5383 -0.5279 +27647TIP3 H138333 0.976 2.298 22.659 1.0558 -1.1352 -2.6418 +27647TIP3 H238334 1.082 2.289 22.768 -1.4293 -0.2647 -0.0250 +27648TIP3 OH238335 9.296 7.510 21.761 -0.0237 0.5349 -0.2045 +27648TIP3 H138336 9.271 7.589 21.809 0.9985 -0.4669 2.1333 +27648TIP3 H238337 9.375 7.535 21.713 1.8165 0.3977 2.5100 +27649TIP3 OH238338 1.400 3.691 -0.010 0.6856 0.1632 0.3940 +27649TIP3 H138339 1.305 3.678 -0.013 0.7528 -0.6823 1.3934 +27649TIP3 H238340 1.412 3.773 0.036 0.3936 1.6035 -1.9247 +27650TIP3 OH238341 8.360 10.722 1.753 0.7114 -0.3297 -0.1451 +27650TIP3 H138342 8.329 10.685 1.670 0.7484 -2.6923 0.8048 +27650TIP3 H238343 8.450 10.747 1.736 0.3560 0.3467 -1.1273 +27651TIP3 OH238344 11.227 0.279 22.455 0.0013 -0.2030 0.7567 +27651TIP3 H138345 11.232 0.195 22.501 -2.2847 -0.7021 0.2292 +27651TIP3 H238346 11.217 0.343 22.525 0.2314 -0.5468 1.1079 +27652TIP3 OH238347 7.207 5.818 21.513 -0.0800 0.1914 -0.0465 +27652TIP3 H138348 7.168 5.836 21.427 -1.0134 0.6856 0.4592 +27652TIP3 H238349 7.151 5.865 21.575 1.1171 0.5988 0.7538 +27653TIP3 OH238350 7.617 5.194 1.902 -0.1528 -0.3509 0.3779 +27653TIP3 H138351 7.544 5.170 1.958 0.2076 1.3976 1.6879 +27653TIP3 H238352 7.602 5.286 1.881 0.6622 -0.4926 -0.9726 +27654TIP3 OH238353 1.880 1.845 0.742 -0.1279 -0.5785 0.7468 +27654TIP3 H138354 1.908 1.933 0.715 1.8150 -1.2350 0.4446 +27654TIP3 H238355 1.787 1.842 0.722 0.3997 0.3098 -2.3395 +27655TIP3 OH238356 4.745 9.041 2.549 0.6020 -0.0920 -0.1253 +27655TIP3 H138357 4.764 9.058 2.457 0.4990 0.6929 -0.0099 +27655TIP3 H238358 4.795 8.962 2.570 -1.0499 -1.5539 -1.4193 +27656TIP3 OH238359 10.572 1.672 20.092 -0.1885 0.5665 -0.0363 +27656TIP3 H138360 10.545 1.739 20.030 -1.5694 -0.6711 -0.8268 +27656TIP3 H238361 10.594 1.596 20.038 3.3122 0.8774 0.6692 +27657TIP3 OH238362 1.391 2.585 1.978 -0.0844 0.0758 0.2020 +27657TIP3 H138363 1.388 2.648 2.050 -0.3397 1.0501 -0.6412 +27657TIP3 H238364 1.374 2.637 1.900 2.2862 -0.5661 -0.8255 +27658TIP3 OH238365 11.669 3.338 21.680 -0.5424 -0.4641 -0.3137 +27658TIP3 H138366 11.646 3.312 21.591 0.9738 0.3465 -0.9890 +27658TIP3 H238367 11.595 3.392 21.710 -0.9308 -0.5034 -1.1917 +27659TIP3 OH238368 1.655 2.415 21.989 -0.1118 0.0690 0.4589 +27659TIP3 H138369 1.582 2.355 21.981 -0.0580 -0.1646 1.5034 +27659TIP3 H238370 1.651 2.445 22.080 0.4156 0.9292 0.2131 +27660TIP3 OH238371 9.730 7.185 21.951 -0.8611 -0.0590 0.2270 +27660TIP3 H138372 9.647 7.137 21.950 -0.5020 -0.7091 0.8548 +27660TIP3 H238373 9.709 7.268 21.994 -0.9540 -0.6843 1.4340 +27661TIP3 OH238374 3.271 8.278 21.543 -0.2688 0.1053 0.3720 +27661TIP3 H138375 3.352 8.311 21.504 -0.4210 -0.1757 -0.1841 +27661TIP3 H238376 3.205 8.288 21.475 -0.6380 0.0412 0.7156 +27662TIP3 OH238377 10.304 6.214 21.499 -0.2576 -0.4851 0.0594 +27662TIP3 H138378 10.314 6.243 21.408 -1.9235 -0.1306 -0.0457 +27662TIP3 H238379 10.362 6.270 21.549 -2.3011 2.1735 -0.3291 +27663TIP3 OH238380 5.812 4.552 0.654 -0.6003 0.4869 0.3061 +27663TIP3 H138381 5.889 4.512 0.694 0.9306 1.3454 -1.6278 +27663TIP3 H238382 5.739 4.524 0.709 0.6828 -2.7397 0.5659 +27664TIP3 OH238383 7.835 3.673 21.556 0.0538 0.0787 0.3772 +27664TIP3 H138384 7.888 3.720 21.492 -3.5568 0.7818 -2.4729 +27664TIP3 H238385 7.836 3.728 21.634 1.3681 1.3583 -0.4921 +27665TIP3 OH238386 2.087 3.035 20.607 -0.0395 -0.5150 -0.4981 +27665TIP3 H138387 1.993 3.017 20.602 -0.6166 1.0273 2.5299 +27665TIP3 H238388 2.128 2.950 20.600 -1.8380 -1.5516 0.6968 +27666TIP3 OH238389 1.024 -0.007 22.430 -0.2537 0.0802 0.5750 +27666TIP3 H138390 1.067 0.078 22.417 -0.4654 0.0808 -0.1857 +27666TIP3 H238391 0.931 0.014 22.434 -0.2778 -0.0721 0.8285 +27667TIP3 OH238392 10.370 10.321 21.531 -0.4480 0.0391 -0.0704 +27667TIP3 H138393 10.297 10.318 21.594 -0.9477 0.9581 -0.5885 +27667TIP3 H238394 10.358 10.404 21.485 -0.6856 -1.0472 -2.0732 +27668TIP3 OH238395 0.993 1.132 22.753 0.0181 0.6735 -0.1297 +27668TIP3 H138396 0.932 1.082 22.807 -0.0108 1.2540 0.3704 +27668TIP3 H238397 1.033 1.066 22.695 -3.1288 0.6181 -2.4792 +27669TIP3 OH238398 8.506 0.550 23.262 -0.3773 0.0980 0.1635 +27669TIP3 H138399 8.469 0.534 23.349 -2.2338 -3.2206 -1.0723 +27669TIP3 H238400 8.598 0.522 23.270 -1.1161 -2.5215 0.6048 +27670TIP3 OH238401 2.647 4.013 0.961 0.0117 0.3408 -0.1673 +27670TIP3 H138402 2.567 3.967 0.937 -0.4728 1.5858 -1.0491 +27670TIP3 H238403 2.701 3.947 1.006 -0.6994 -1.0139 -1.2455 +27671TIP3 OH238404 2.813 1.895 0.073 -0.6802 -0.1230 0.1038 +27671TIP3 H138405 2.844 1.825 0.015 0.9469 0.1067 0.6336 +27671TIP3 H238406 2.794 1.850 0.155 -1.7904 -0.2616 -0.2185 +27672TIP3 OH238407 6.395 10.715 23.376 -0.3237 -0.2200 -0.1777 +27672TIP3 H138408 6.461 10.658 23.336 -0.2934 -1.0134 0.9506 +27672TIP3 H238409 6.329 10.654 23.409 -1.1398 0.5144 -0.4258 +27673TIP3 OH238410 8.309 4.990 0.236 -0.1355 0.3001 -0.6086 +27673TIP3 H138411 8.228 4.968 0.191 1.3421 -0.8979 -2.8652 +27673TIP3 H238412 8.331 4.910 0.285 -0.4197 0.7186 0.2255 +27674TIP3 OH238413 8.568 7.129 21.153 -0.4415 -0.2344 -0.0106 +27674TIP3 H138414 8.605 7.042 21.140 -2.0447 -0.7116 -1.9028 +27674TIP3 H238415 8.602 7.158 21.238 1.0531 -2.1996 0.1132 +27675TIP3 OH238416 3.215 6.520 3.250 0.4834 0.3601 0.3036 +27675TIP3 H138417 3.241 6.430 3.272 0.3260 0.3444 0.4306 +27675TIP3 H238418 3.293 6.558 3.210 0.1651 -0.2240 -0.9190 +27676TIP3 OH238419 1.417 11.127 1.938 -0.1687 0.2088 -0.2233 +27676TIP3 H138420 1.365 11.047 1.940 0.6777 -0.3521 1.4056 +27676TIP3 H238421 1.384 11.178 2.013 -0.1159 0.9977 -0.7273 +27677TIP3 OH238422 2.720 6.998 3.090 0.3050 0.4879 0.3244 +27677TIP3 H138423 2.787 6.929 3.088 0.4688 0.6036 1.3001 +27677TIP3 H238424 2.638 6.950 3.104 0.2017 0.3699 -0.5991 +27678TIP3 OH238425 11.330 7.259 3.449 -0.4911 -0.3871 0.0443 +27678TIP3 H138426 11.403 7.211 3.411 0.1201 0.9950 -0.6349 +27678TIP3 H238427 11.261 7.255 3.382 0.6146 2.1166 -1.4046 +27679TIP3 OH238428 5.567 1.620 2.063 0.0595 -0.5816 0.3750 +27679TIP3 H138429 5.507 1.650 2.131 -0.8662 0.2441 -0.7746 +27679TIP3 H238430 5.633 1.690 2.056 -0.6637 0.0302 -0.5493 +27680TIP3 OH238431 1.567 5.383 0.935 -0.1111 -0.8404 0.3841 +27680TIP3 H138432 1.598 5.458 0.986 2.7986 -2.1725 0.7852 +27680TIP3 H238433 1.544 5.421 0.850 -0.3993 0.7288 1.1151 +27681TIP3 OH238434 1.850 10.899 19.994 -0.6975 -0.0545 0.1984 +27681TIP3 H138435 1.826 10.990 19.976 0.3305 0.1044 -0.4391 +27681TIP3 H238436 1.848 10.893 20.090 -0.0016 0.8788 0.2955 +27682TIP3 OH238437 11.017 3.387 2.038 -0.5528 -0.1624 0.5091 +27682TIP3 H138438 10.934 3.351 2.008 -0.5818 0.0559 0.3300 +27682TIP3 H238439 11.015 3.479 2.013 0.3290 -0.4568 -0.7626 +27683TIP3 OH238440 3.149 6.077 1.080 -0.1016 0.5328 -0.3988 +27683TIP3 H138441 3.236 6.086 1.120 0.0437 0.0365 -0.5899 +27683TIP3 H238442 3.109 6.003 1.125 0.4941 -0.7580 -1.8880 +27684TIP3 OH238443 2.504 1.003 20.254 -0.3306 0.4653 -0.4095 +27684TIP3 H138444 2.569 0.933 20.254 -1.5546 -0.7199 -0.1877 +27684TIP3 H238445 2.496 1.028 20.346 -1.7586 -0.9599 -0.1011 +27685TIP3 OH238446 8.195 10.389 1.218 0.0392 0.1168 -0.1420 +27685TIP3 H138447 8.211 10.330 1.292 0.4447 -0.6656 -0.8424 +27685TIP3 H238448 8.282 10.410 1.185 -0.1540 0.0147 -0.7362 +27686TIP3 OH238449 7.995 4.712 3.732 0.0522 -0.4638 -0.0487 +27686TIP3 H138450 8.044 4.632 3.749 0.9263 0.0461 -0.0850 +27686TIP3 H238451 8.010 4.766 3.809 0.1933 0.0091 -0.4018 +27687TIP3 OH238452 3.762 10.636 3.129 -0.0987 -0.2582 0.3924 +27687TIP3 H138453 3.780 10.712 3.074 -3.3358 1.0778 0.9483 +27687TIP3 H238454 3.807 10.655 3.211 2.3523 -0.9076 -0.7009 +27688TIP3 OH238455 2.239 7.122 3.713 0.3808 -0.4062 0.3899 +27688TIP3 H138456 2.182 7.189 3.676 0.2120 -0.4194 0.6246 +27688TIP3 H238457 2.188 7.083 3.784 -0.2959 -2.1466 -0.9888 +27689TIP3 OH238458 3.991 0.356 20.900 0.3623 -0.3398 0.9364 +27689TIP3 H138459 3.922 0.328 20.959 -0.7035 0.0536 -0.0882 +27689TIP3 H238460 4.044 0.277 20.885 -1.4524 -1.3874 -0.3700 +27690TIP3 OH238461 2.672 7.777 22.798 -0.2986 0.3328 0.1685 +27690TIP3 H138462 2.682 7.766 22.892 1.9733 -1.6908 -0.2153 +27690TIP3 H238463 2.620 7.702 22.770 0.3439 0.0769 -0.3664 +27691TIP3 OH238464 7.519 3.824 22.883 -0.3853 0.4804 -0.3782 +27691TIP3 H138465 7.543 3.732 22.887 0.0697 0.5888 -0.5197 +27691TIP3 H238466 7.436 3.830 22.929 -1.8392 -0.4657 -2.7278 +27692TIP3 OH238467 2.462 5.487 2.744 0.7165 -0.0311 -1.0680 +27692TIP3 H138468 2.526 5.458 2.679 -0.1688 -0.1102 -1.9171 +27692TIP3 H238469 2.472 5.582 2.746 1.4110 -0.1098 -0.6118 +27693TIP3 OH238470 2.072 1.323 0.981 0.1473 -0.0368 -0.6448 +27693TIP3 H138471 2.036 1.250 1.031 -0.8000 -0.6884 -2.2185 +27693TIP3 H238472 2.037 1.401 1.024 -0.6731 -0.5719 -0.3120 +27694TIP3 OH238473 9.203 9.891 19.657 0.2601 -0.7935 0.1911 +27694TIP3 H138474 9.224 9.933 19.741 -1.2904 1.0424 -0.2547 +27694TIP3 H238475 9.226 9.799 19.669 2.1833 -0.1611 1.8522 +27695TIP3 OH238476 9.735 8.924 0.411 -0.0010 0.3088 0.0491 +27695TIP3 H138477 9.683 8.915 0.491 1.3910 -1.8129 0.8150 +27695TIP3 H238478 9.675 8.961 0.347 -0.7357 3.8460 2.4585 +27696TIP3 OH238479 6.679 1.204 3.997 -0.1848 -0.1577 -0.5511 +27696TIP3 H138480 6.758 1.154 3.979 -0.8713 -1.3895 -0.2714 +27696TIP3 H238481 6.651 1.238 3.912 1.1736 1.1476 -0.5079 +27697TIP3 OH238482 8.191 3.109 1.419 0.0230 0.2802 -0.3189 +27697TIP3 H138483 8.198 3.171 1.346 0.5984 3.2738 2.0414 +27697TIP3 H238484 8.114 3.138 1.467 0.8491 -0.2044 1.3865 +27698TIP3 OH238485 1.145 1.806 3.698 0.2023 -0.3708 -0.3359 +27698TIP3 H138486 1.074 1.868 3.713 0.6480 0.2409 -0.7461 +27698TIP3 H238487 1.199 1.813 3.777 -0.2544 -0.9361 0.0375 +27699TIP3 OH238488 7.689 4.685 3.202 -0.3943 -0.1740 -0.4005 +27699TIP3 H138489 7.595 4.694 3.217 -0.3210 0.2936 -0.1926 +27699TIP3 H238490 7.719 4.775 3.189 -0.0458 -0.3586 -0.8909 +27700TIP3 OH238491 9.529 9.542 21.546 -0.4570 0.0894 0.2687 +27700TIP3 H138492 9.434 9.551 21.556 -0.6161 0.2006 -1.1166 +27700TIP3 H238493 9.550 9.462 21.595 -1.5042 -0.7582 -0.5819 +27701TIP3 OH238494 2.885 11.072 0.325 -0.2266 0.5010 -0.2042 +27701TIP3 H138495 2.959 11.053 0.383 -0.4698 0.0228 -0.0492 +27701TIP3 H238496 2.927 11.090 0.240 0.0527 -0.2667 -0.2434 +27702TIP3 OH238497 8.665 8.529 21.327 -0.1352 0.7455 0.2754 +27702TIP3 H138498 8.574 8.558 21.338 -0.4756 -1.1463 3.4471 +27702TIP3 H238499 8.659 8.438 21.299 0.8815 1.1338 -1.3960 +27703TIP3 OH238500 5.095 3.612 23.133 0.1487 -0.5028 0.3958 +27703TIP3 H138501 5.147 3.679 23.176 -0.4295 -0.3896 0.9363 +27703TIP3 H238502 5.158 3.556 23.088 0.6264 0.5758 -0.3231 +27704TIP3 OH238503 2.010 5.944 2.766 -0.0638 -0.3048 -0.5240 +27704TIP3 H138504 2.042 5.979 2.849 3.0059 -0.4984 -1.4992 +27704TIP3 H238505 1.987 6.021 2.714 -0.1838 -0.1045 -0.1772 +27705TIP3 OH238506 8.006 6.437 19.632 -0.4218 -0.2223 -0.1488 +27705TIP3 H138507 7.992 6.505 19.566 0.9791 -0.6021 -0.8891 +27705TIP3 H238508 7.941 6.455 19.700 -1.7200 0.3534 -1.4881 +27706TIP3 OH238509 5.859 5.436 1.329 0.0920 0.6358 -0.1333 +27706TIP3 H138510 5.925 5.366 1.333 -0.4012 0.2076 0.6620 +27706TIP3 H238511 5.909 5.515 1.307 1.1747 0.7013 2.2528 +27707TIP3 OH238512 1.992 11.430 1.961 -0.4301 -0.1305 0.8941 +27707TIP3 H138513 2.047 11.352 1.965 -0.1488 0.0617 0.8172 +27707TIP3 H238514 1.906 11.398 1.933 -0.0450 -0.2691 -0.1717 +27708TIP3 OH238515 4.437 2.842 21.821 0.1105 0.8581 0.0650 +27708TIP3 H138516 4.407 2.932 21.811 -0.4324 0.6568 -0.1400 +27708TIP3 H238517 4.529 2.844 21.796 -0.2359 1.0982 -1.2610 +27709TIP3 OH238518 10.557 8.977 19.616 -0.3636 -0.2222 0.0910 +27709TIP3 H138519 10.623 9.045 19.602 0.5893 -0.7204 1.8412 +27709TIP3 H238520 10.482 9.022 19.652 -2.3039 0.8515 -4.6012 +27710TIP3 OH238521 7.880 1.838 23.299 0.3058 0.0822 0.1858 +27710TIP3 H138522 7.798 1.880 23.274 0.4167 -0.9040 -2.0695 +27710TIP3 H238523 7.890 1.859 23.392 -1.4529 1.9115 0.0398 +27711TIP3 OH238524 8.364 8.329 19.970 0.3167 -0.4707 0.1113 +27711TIP3 H138525 8.445 8.284 19.993 -0.1891 -0.9056 1.1150 +27711TIP3 H238526 8.295 8.269 19.996 -0.3950 1.0199 1.8663 +27712TIP3 OH238527 8.038 4.477 2.501 0.0954 -0.5307 0.2984 +27712TIP3 H138528 8.066 4.414 2.434 2.6234 0.3859 0.3731 +27712TIP3 H238529 8.091 4.456 2.577 -0.4211 0.4665 0.9516 +27713TIP3 OH238530 10.058 5.060 1.079 -0.1046 0.4685 -0.1403 +27713TIP3 H138531 10.013 5.091 1.000 2.6857 1.0529 -1.6666 +27713TIP3 H238532 10.054 4.964 1.072 0.0068 0.5115 -0.9818 +27714TIP3 OH238533 8.093 11.318 1.894 -0.3704 0.5504 0.1253 +27714TIP3 H138534 8.080 11.224 1.878 1.9774 0.4885 -1.9339 +27714TIP3 H238535 8.013 11.345 1.939 -2.4037 -1.8569 -1.7190 +27715TIP3 OH238536 0.929 8.806 20.857 0.6132 -0.3429 -0.1432 +27715TIP3 H138537 0.885 8.864 20.794 1.9394 -0.6326 -1.4011 +27715TIP3 H238538 1.021 8.831 20.851 0.9945 -1.5532 0.4233 +27716TIP3 OH238539 9.421 8.485 0.485 -0.2185 0.0164 -0.3950 +27716TIP3 H138540 9.453 8.576 0.480 0.5099 -0.1720 0.5376 +27716TIP3 H238541 9.409 8.459 0.394 0.6582 0.6845 -0.7236 +27717TIP3 OH238542 2.967 8.246 19.886 -0.2048 0.0795 0.1847 +27717TIP3 H138543 2.920 8.181 19.834 -1.9801 0.3891 1.3034 +27717TIP3 H238544 3.059 8.231 19.866 -0.7446 -0.4960 -2.2029 +27718TIP3 OH238545 4.411 11.601 0.992 -0.6229 -0.0879 0.0234 +27718TIP3 H138546 4.411 11.694 1.012 0.2177 -0.1969 0.5688 +27718TIP3 H238547 4.381 11.559 1.073 -0.2834 -0.3417 0.0176 +27719TIP3 OH238548 2.656 11.346 0.720 0.4804 -0.3847 0.3224 +27719TIP3 H138549 2.647 11.419 0.781 0.7986 -1.5107 1.7712 +27719TIP3 H238550 2.750 11.343 0.700 0.1435 1.2430 -1.9155 +27720TIP3 OH238551 8.266 6.948 22.000 0.4831 0.8663 -0.1173 +27720TIP3 H138552 8.188 7.001 21.990 -0.0761 -0.1571 -1.4603 +27720TIP3 H238553 8.235 6.867 22.041 1.1780 1.1929 1.1103 +27721TIP3 OH238554 4.438 5.628 21.959 0.7601 -0.3779 0.0306 +27721TIP3 H138555 4.393 5.701 22.002 -1.2078 -2.0065 0.9074 +27721TIP3 H238556 4.466 5.572 22.032 1.1437 -1.0870 -0.6547 +27722TIP3 OH238557 5.100 0.024 21.992 -0.2256 0.5263 0.2799 +27722TIP3 H138558 5.082 0.089 21.924 -2.0951 0.2746 0.4808 +27722TIP3 H238559 5.182 0.052 22.031 0.5544 1.0467 -1.6404 +27723TIP3 OH238560 10.811 10.922 1.598 -0.1532 0.0151 -0.4986 +27723TIP3 H138561 10.774 11.009 1.583 0.8636 0.4421 -0.5745 +27723TIP3 H238562 10.904 10.931 1.576 0.1514 -0.8576 0.3561 +27724TIP3 OH238563 7.306 6.655 0.668 0.1674 -0.0154 0.3868 +27724TIP3 H138564 7.257 6.709 0.606 0.0780 -0.8373 -0.2792 +27724TIP3 H238565 7.364 6.602 0.613 0.8531 -0.0050 1.0783 +27725TIP3 OH238566 2.660 10.483 19.086 -0.7750 -0.4446 -0.3695 +27725TIP3 H138567 2.754 10.494 19.078 -0.8193 0.7196 0.3244 +27725TIP3 H238568 2.635 10.428 19.013 0.2699 0.3481 -1.3596 +27726TIP3 OH238569 9.882 9.267 22.958 0.0805 0.2963 0.0927 +27726TIP3 H138570 9.966 9.221 22.949 -0.3159 -0.1344 -1.8022 +27726TIP3 H238571 9.819 9.197 22.979 0.0290 0.4886 0.5992 +27727TIP3 OH238572 5.537 2.081 0.827 -0.4628 -0.4977 -0.5615 +27727TIP3 H138573 5.542 2.171 0.796 0.3352 -0.3000 0.0812 +27727TIP3 H238574 5.486 2.086 0.908 -0.1608 -0.5696 -0.3640 +27728TIP3 OH238575 4.008 11.127 3.265 -0.2847 -0.3681 -0.2547 +27728TIP3 H138576 3.940 11.169 3.211 0.1717 0.8560 0.0834 +27728TIP3 H238577 4.022 11.042 3.223 -0.7696 0.0758 -1.3777 +27729TIP3 OH238578 10.109 4.187 0.910 0.2935 0.1864 0.2874 +27729TIP3 H138579 10.155 4.172 0.828 2.2911 0.4593 1.3036 +27729TIP3 H238580 10.109 4.283 0.920 -2.6190 0.4139 -0.7860 +27730TIP3 OH238581 4.903 7.715 19.945 -0.8889 -0.0402 -0.3728 +27730TIP3 H138582 4.877 7.637 19.897 -0.1818 0.9201 -2.4558 +27730TIP3 H238583 4.954 7.766 19.882 -1.6830 2.3109 0.7513 +27731TIP3 OH238584 3.763 7.110 1.735 -0.2449 1.3046 0.3815 +27731TIP3 H138585 3.763 7.069 1.649 -1.3240 2.2018 -0.0663 +27731TIP3 H238586 3.819 7.187 1.725 1.6286 0.1333 1.1723 +27732TIP3 OH238587 1.245 3.455 0.284 0.6704 0.2141 -0.2534 +27732TIP3 H138588 1.229 3.366 0.252 0.8693 -0.0821 0.4543 +27732TIP3 H238589 1.192 3.511 0.227 -1.8604 -0.5967 1.1437 +27733TIP3 OH238590 3.096 4.326 23.511 0.2741 -0.0959 0.1807 +27733TIP3 H138591 3.078 4.411 23.471 -1.1159 0.5079 1.9536 +27733TIP3 H238592 3.042 4.265 23.462 -0.5450 0.4463 0.3788 +27734TIP3 OH238593 9.632 6.931 3.047 0.1569 -0.3978 0.6799 +27734TIP3 H138594 9.714 6.885 3.066 0.7786 0.6166 0.4870 +27734TIP3 H238595 9.585 6.872 2.988 1.2193 -0.5273 -0.0649 +27735TIP3 OH238596 2.368 0.941 2.762 0.2951 -0.0528 0.2296 +27735TIP3 H138597 2.434 0.960 2.828 -0.9947 -1.9395 2.1911 +27735TIP3 H238598 2.357 0.846 2.766 -2.9495 0.2115 0.4870 +27736TIP3 OH238599 5.763 3.988 19.322 -0.1655 -0.2758 0.3083 +27736TIP3 H138600 5.840 3.939 19.352 0.8234 0.1587 -1.3685 +27736TIP3 H238601 5.712 3.924 19.272 -0.0177 -0.1583 0.0035 +27737TIP3 OH238602 11.474 10.557 0.766 0.3898 0.3513 -0.0513 +27737TIP3 H138603 11.390 10.554 0.720 0.1592 -0.0376 0.3870 +27737TIP3 H238604 11.490 10.467 0.794 1.3627 0.2588 -0.8366 +27738TIP3 OH238605 4.170 6.850 21.901 0.0856 -0.2308 0.5160 +27738TIP3 H138606 4.169 6.858 21.996 0.3557 0.8627 0.4491 +27738TIP3 H238607 4.089 6.804 21.880 -0.1507 -0.1692 1.2509 +27739TIP3 OH238608 2.088 5.403 22.552 0.1820 0.0408 -0.2205 +27739TIP3 H138609 2.118 5.357 22.473 0.6977 -1.3643 0.7489 +27739TIP3 H238610 2.164 5.402 22.610 -0.4087 0.4107 0.5641 +27740TIP3 OH238611 2.408 3.144 1.285 0.0543 0.1382 0.9638 +27740TIP3 H138612 2.327 3.094 1.274 0.2167 -0.1196 0.9058 +27740TIP3 H238613 2.462 3.090 1.344 1.5455 -1.4370 -1.6082 +27741TIP3 OH238614 4.755 2.181 3.302 0.0149 0.2797 0.7434 +27741TIP3 H138615 4.775 2.107 3.245 1.3773 -1.0052 2.7549 +27741TIP3 H238616 4.668 2.210 3.274 0.5154 -0.4079 -1.7638 +27742TIP3 OH238617 0.842 8.213 19.784 0.4323 0.1279 0.1992 +27742TIP3 H138618 0.916 8.249 19.833 3.2327 0.4468 -3.7745 +27742TIP3 H238619 0.782 8.287 19.774 1.4446 1.0085 0.3518 +27743TIP3 OH238620 6.101 6.977 22.268 1.0169 -0.0529 -0.5047 +27743TIP3 H138621 6.111 6.921 22.345 0.2372 0.4924 0.0105 +27743TIP3 H238622 6.051 6.923 22.206 0.4815 -0.0338 -0.1057 +27744TIP3 OH238623 11.625 4.476 1.343 -0.3388 -0.3060 -0.2971 +27744TIP3 H138624 11.691 4.545 1.351 -0.1601 -0.2187 -2.1077 +27744TIP3 H238625 11.542 4.520 1.360 -0.2403 0.4302 -1.5576 +27745TIP3 OH238626 10.758 4.307 3.785 -0.1365 -0.3283 0.5594 +27745TIP3 H138627 10.843 4.350 3.792 0.0870 -0.6309 -0.2421 +27745TIP3 H238628 10.778 4.217 3.759 -0.6735 -0.5696 0.9395 +27746TIP3 OH238629 1.729 4.463 22.764 0.1029 0.2091 -0.4682 +27746TIP3 H138630 1.817 4.431 22.784 0.4702 1.3089 -0.2486 +27746TIP3 H238631 1.672 4.419 22.827 0.1069 -2.2642 -2.0296 +27747TIP3 OH238632 2.816 10.091 1.082 -0.1408 0.7351 -0.5833 +27747TIP3 H138633 2.800 10.163 1.142 1.1645 -0.3083 1.1151 +27747TIP3 H238634 2.907 10.102 1.054 0.1865 -0.3761 -0.0473 +27748TIP3 OH238635 3.628 9.067 23.144 -0.5037 -0.0916 0.0994 +27748TIP3 H138636 3.710 9.071 23.193 -0.3250 -0.6473 -0.1506 +27748TIP3 H238637 3.561 9.048 23.210 -0.6295 1.5514 0.5011 +27749TIP3 OH238638 10.437 9.492 0.735 0.4253 0.4091 -0.0296 +27749TIP3 H138639 10.430 9.508 0.641 1.4056 1.1521 0.0044 +27749TIP3 H238640 10.438 9.580 0.774 0.5435 0.1197 0.6317 +27750TIP3 OH238641 5.474 10.233 1.204 0.2190 -0.2870 -0.3723 +27750TIP3 H138642 5.441 10.283 1.130 1.1363 0.5199 -0.2492 +27750TIP3 H238643 5.452 10.142 1.183 -1.1291 0.1031 -0.7691 +27751TIP3 OH238644 0.892 2.600 22.324 0.0638 1.1146 -0.5070 +27751TIP3 H138645 0.818 2.652 22.356 -0.8482 -0.3011 -0.2173 +27751TIP3 H238646 0.851 2.526 22.279 1.2689 -0.3642 0.7301 +27752TIP3 OH238647 1.837 7.534 19.241 0.0824 -0.0128 -0.8401 +27752TIP3 H138648 1.812 7.444 19.261 -0.8034 0.1442 -1.1757 +27752TIP3 H238649 1.891 7.527 19.162 -0.5988 -0.1947 -1.3011 +27753TIP3 OH238650 6.839 6.897 1.997 0.2333 -0.1063 0.0570 +27753TIP3 H138651 6.871 6.833 2.061 -0.3089 -0.3035 0.1387 +27753TIP3 H238652 6.753 6.864 1.971 0.9452 -0.7080 -1.7196 +27754TIP3 OH238653 11.450 9.667 20.494 -0.1570 -0.0531 0.0352 +27754TIP3 H138654 11.397 9.590 20.479 -1.3001 0.0986 2.6982 +27754TIP3 H238655 11.409 9.736 20.442 0.1870 -0.9258 -1.4460 +27755TIP3 OH238656 6.699 5.217 21.838 -0.3891 0.2455 -0.1592 +27755TIP3 H138657 6.635 5.265 21.786 -1.3647 0.7315 1.3918 +27755TIP3 H238658 6.650 5.143 21.874 -0.1948 0.7723 1.2719 +27756TIP3 OH238659 11.031 7.116 2.140 -0.0444 -0.0324 0.5467 +27756TIP3 H138660 11.074 7.031 2.140 0.1190 0.0140 2.6533 +27756TIP3 H238661 11.084 7.170 2.197 -0.8624 1.1195 0.2511 +27757TIP3 OH238662 9.474 10.080 3.066 0.6488 -0.5841 -0.0619 +27757TIP3 H138663 9.461 10.103 3.158 1.8580 1.0980 -0.2653 +27757TIP3 H238664 9.507 10.160 3.026 -2.5123 -0.3652 -2.6379 +27758TIP3 OH238665 6.464 11.332 2.678 -0.0987 0.1416 -0.2545 +27758TIP3 H138666 6.388 11.278 2.657 -0.2440 0.8266 -1.6393 +27758TIP3 H238667 6.445 11.370 2.763 0.9244 -3.5785 1.8921 +27759TIP3 OH238668 1.897 7.265 22.697 -0.1365 0.2251 0.4084 +27759TIP3 H138669 1.988 7.237 22.711 -0.9188 -1.1491 3.8420 +27759TIP3 H238670 1.848 7.184 22.686 -1.0260 0.9434 -1.2118 +27760TIP3 OH238671 8.768 5.282 23.379 -0.2364 0.1357 0.1753 +27760TIP3 H138672 8.805 5.370 23.373 -0.5966 0.2673 -0.0859 +27760TIP3 H238673 8.736 5.263 23.291 -0.9623 0.0962 0.4442 +27761TIP3 OH238674 4.790 3.782 1.466 -0.4826 -0.0577 0.4185 +27761TIP3 H138675 4.797 3.806 1.559 -0.2226 0.5278 0.2565 +27761TIP3 H238676 4.876 3.805 1.430 -0.6136 -0.2005 0.0153 +27762TIP3 OH238677 9.270 2.751 20.635 -0.6207 0.0692 -0.3351 +27762TIP3 H138678 9.259 2.845 20.646 -0.4189 -0.0758 1.2655 +27762TIP3 H238679 9.340 2.742 20.571 0.9596 1.0334 1.1777 +27763TIP3 OH238680 5.034 3.228 4.115 0.1400 0.6064 0.1158 +27763TIP3 H138681 4.960 3.217 4.174 0.0538 -0.9394 -0.2166 +27763TIP3 H238682 5.105 3.260 4.170 -0.4995 1.1406 0.6388 +27764TIP3 OH238683 11.105 3.086 1.836 0.3936 0.3564 0.2802 +27764TIP3 H138684 11.011 3.087 1.853 0.1811 -0.1746 -0.7575 +27764TIP3 H238685 11.124 3.171 1.797 -0.0246 -0.2086 -1.2247 +27765TIP3 OH238686 0.520 7.046 21.398 0.1862 -0.3806 0.1517 +27765TIP3 H138687 0.585 7.093 21.345 -0.0818 -0.6176 -0.3919 +27765TIP3 H238688 0.571 6.980 21.445 0.7800 1.2754 1.9478 +27766TIP3 OH238689 5.792 3.810 1.889 -0.3149 0.6509 0.0572 +27766TIP3 H138690 5.753 3.871 1.827 -2.6970 -0.5214 0.2747 +27766TIP3 H238691 5.878 3.790 1.853 -0.1086 2.8844 -0.8207 +27767TIP3 OH238692 4.470 0.496 0.671 -0.2000 -0.3875 0.2612 +27767TIP3 H138693 4.441 0.513 0.581 2.0771 -0.8345 -0.6505 +27767TIP3 H238694 4.557 0.457 0.660 -0.1011 -0.9820 2.6686 +27768TIP3 OH238695 8.969 10.129 21.026 0.0763 0.0793 -0.1271 +27768TIP3 H138696 8.955 10.101 20.935 -0.6788 0.1413 -0.0368 +27768TIP3 H238697 8.881 10.135 21.063 0.4029 -0.6451 0.8207 +27769TIP3 OH238698 10.540 4.910 1.993 0.0736 0.1563 0.2577 +27769TIP3 H138699 10.574 4.959 2.068 1.8153 -0.8828 0.1862 +27769TIP3 H238700 10.448 4.936 1.987 0.3044 1.4374 1.7883 +27770TIP3 OH238701 11.284 2.843 2.803 -0.1617 0.3581 0.3546 +27770TIP3 H138702 11.330 2.903 2.862 0.5276 -0.0045 0.2031 +27770TIP3 H238703 11.254 2.898 2.731 0.3524 0.5482 0.2824 +27771TIP3 OH238704 10.600 5.537 20.550 -0.0148 0.2157 -0.1475 +27771TIP3 H138705 10.520 5.576 20.584 -0.7615 0.3195 -1.9134 +27771TIP3 H238706 10.670 5.576 20.603 -1.0784 0.3089 1.2587 +27772TIP3 OH238707 5.899 2.238 19.725 -0.8518 0.0492 0.2989 +27772TIP3 H138708 5.849 2.283 19.656 -2.3468 0.9327 1.8607 +27772TIP3 H238709 5.876 2.146 19.714 -0.5803 0.0945 -0.7541 +27773TIP3 OH238710 4.563 8.829 0.498 -0.2504 0.4924 0.6882 +27773TIP3 H138711 4.510 8.892 0.449 -0.2154 -0.4092 -0.5503 +27773TIP3 H238712 4.569 8.752 0.441 0.4598 -0.3050 1.7812 +27774TIP3 OH238713 4.044 4.115 20.403 0.5731 0.0549 0.0784 +27774TIP3 H138714 4.104 4.125 20.328 0.9983 1.0238 0.5349 +27774TIP3 H238715 3.969 4.068 20.367 0.7239 0.6000 -0.9837 +27775TIP3 OH238716 4.326 6.620 1.283 -0.3981 -0.0426 0.3004 +27775TIP3 H138717 4.414 6.590 1.306 -0.6292 -1.9975 -1.0905 +27775TIP3 H238718 4.338 6.667 1.201 -0.7679 -1.5853 -0.6903 +27776TIP3 OH238719 8.964 3.456 3.267 0.1477 0.1572 -0.0225 +27776TIP3 H138720 9.002 3.531 3.312 2.4709 -0.6073 -0.5483 +27776TIP3 H238721 9.010 3.380 3.304 0.1462 -0.7128 -1.6978 +27777TIP3 OH238722 10.979 2.509 2.841 0.1822 -0.7317 0.0255 +27777TIP3 H138723 10.960 2.540 2.753 0.3432 -0.5267 0.0625 +27777TIP3 H238724 10.895 2.507 2.885 0.0354 -1.2591 -0.2698 +27778TIP3 OH238725 1.508 6.151 20.776 0.0848 0.3622 0.1122 +27778TIP3 H138726 1.588 6.106 20.749 0.7637 1.5081 0.1475 +27778TIP3 H238727 1.502 6.137 20.870 -0.6995 -1.1534 -0.1260 +27779TIP3 OH238728 9.511 2.156 22.776 -1.4238 0.1159 0.6298 +27779TIP3 H138729 9.512 2.136 22.870 -2.0877 -2.7977 0.1182 +27779TIP3 H238730 9.584 2.105 22.740 -0.8114 1.6434 -0.4112 +27780TIP3 OH238731 8.529 4.761 1.289 0.2342 0.5463 -0.1323 +27780TIP3 H138732 8.605 4.815 1.311 0.0796 1.2019 -1.1029 +27780TIP3 H238733 8.473 4.820 1.237 -0.5381 -0.1802 -0.1446 +27781TIP3 OH238734 0.614 2.920 2.320 0.0882 0.1009 0.3025 +27781TIP3 H138735 0.540 2.900 2.378 -1.4218 0.3539 -1.4325 +27781TIP3 H238736 0.579 2.984 2.258 1.4449 -0.5723 -1.2292 +27782TIP3 OH238737 9.959 2.430 21.556 0.0900 -0.0243 -0.6405 +27782TIP3 H138738 10.013 2.391 21.488 -0.0558 1.0209 -1.3896 +27782TIP3 H238739 9.891 2.478 21.508 -0.3575 0.2575 0.2439 +27783TIP3 OH238740 2.171 0.704 3.010 0.2875 0.9741 0.5255 +27783TIP3 H138741 2.188 0.709 2.916 0.4472 -0.7767 0.4361 +27783TIP3 H238742 2.083 0.742 3.020 -0.0855 0.4019 -0.4392 +27784TIP3 OH238743 1.857 3.026 19.046 -0.9709 -0.2906 -0.4090 +27784TIP3 H138744 1.904 2.960 18.995 -1.2893 -0.7868 -0.0766 +27784TIP3 H238745 1.783 3.051 18.991 -1.8546 -1.5175 0.1612 +27785TIP3 OH238746 11.597 7.751 22.896 0.5048 0.1531 0.8188 +27785TIP3 H138747 11.678 7.761 22.946 -0.1226 -0.5835 2.0201 +27785TIP3 H238748 11.578 7.839 22.864 1.6047 0.3959 0.7916 +27786TIP3 OH238749 4.615 1.238 2.365 0.7157 -0.1779 0.2100 +27786TIP3 H138750 4.561 1.250 2.287 0.5335 -0.1901 0.3345 +27786TIP3 H238751 4.578 1.299 2.429 -1.4767 -2.6853 1.5141 +27787TIP3 OH238752 1.621 2.740 0.297 -0.0731 0.4341 0.0906 +27787TIP3 H138753 1.613 2.773 0.207 1.2877 -1.4067 -0.7890 +27787TIP3 H238754 1.630 2.645 0.286 -2.8154 -0.2079 2.3954 +27788TIP3 OH238755 10.169 9.907 23.236 -0.2552 -0.6354 -0.4105 +27788TIP3 H138756 10.167 9.957 23.154 -0.3100 -0.8201 -0.5219 +27788TIP3 H238757 10.109 9.954 23.294 0.2086 -0.1813 -0.2924 +27789TIP3 OH238758 4.697 7.359 23.475 0.2286 -0.2391 -0.0597 +27789TIP3 H138759 4.743 7.397 23.401 1.6912 0.2985 1.0775 +27789TIP3 H238760 4.614 7.407 23.480 -0.0228 -0.4806 -1.4838 +27790TIP3 OH238761 4.377 7.154 21.981 0.4846 -0.1560 0.2095 +27790TIP3 H138762 4.311 7.147 22.050 -0.0441 -0.7518 -0.3419 +27790TIP3 H238763 4.327 7.152 21.900 1.1957 -0.9355 -0.2277 +27791TIP3 OH238764 2.951 4.980 2.658 0.3197 0.5164 0.2798 +27791TIP3 H138765 3.042 5.010 2.663 1.0911 -1.8717 2.7952 +27791TIP3 H238766 2.941 4.921 2.733 -2.4621 -1.6078 -1.5891 +27792TIP3 OH238767 6.163 10.217 23.428 0.5728 0.1779 0.4614 +27792TIP3 H138768 6.189 10.140 23.378 1.0657 -0.1481 1.2046 +27792TIP3 H238769 6.128 10.182 23.510 -0.1742 0.7062 0.3768 +27793TIP3 OH238770 10.911 8.066 1.928 0.0564 0.1287 -0.6824 +27793TIP3 H138771 10.927 8.123 2.004 -0.6787 0.9079 -1.0978 +27793TIP3 H238772 10.960 8.106 1.857 0.7779 -0.6267 -0.6365 +27794TIP3 OH238773 7.762 8.127 2.169 0.1019 0.2781 0.8252 +27794TIP3 H138774 7.696 8.069 2.130 1.6841 -0.3321 -1.1237 +27794TIP3 H238775 7.839 8.071 2.182 1.5108 1.7741 -0.6144 +27795TIP3 OH238776 1.606 11.192 2.337 -0.3511 0.0124 -0.0976 +27795TIP3 H138777 1.536 11.130 2.315 -0.9856 0.7724 -0.2584 +27795TIP3 H238778 1.591 11.214 2.429 0.1399 -0.4018 0.0869 +27796TIP3 OH238779 0.928 7.671 22.360 0.3146 -0.0643 0.6761 +27796TIP3 H138780 0.934 7.633 22.448 0.5097 1.1765 1.2124 +27796TIP3 H238781 0.964 7.759 22.369 -0.3670 0.3530 -0.4853 +27797TIP3 OH238782 7.263 7.372 2.554 0.0301 -0.0878 -0.1074 +27797TIP3 H138783 7.335 7.410 2.602 -0.0361 0.2518 -0.2760 +27797TIP3 H238784 7.230 7.303 2.611 1.4771 -1.3114 -0.6795 +27798TIP3 OH238785 9.624 5.584 21.805 -0.0624 -0.1854 0.1126 +27798TIP3 H138786 9.620 5.593 21.709 -1.9228 2.9129 0.3594 +27798TIP3 H238787 9.587 5.497 21.822 -2.8491 0.4618 -1.8776 +27799TIP3 OH238788 0.595 6.047 20.707 0.0186 -0.1717 0.2419 +27799TIP3 H138789 0.552 6.132 20.719 -0.4518 -0.0862 -1.6901 +27799TIP3 H238790 0.523 5.984 20.714 0.2387 -0.3588 0.8748 +27800TIP3 OH238791 6.466 10.635 20.196 -0.5787 -0.5736 -0.6628 +27800TIP3 H138792 6.505 10.619 20.109 0.1154 -0.8237 -0.3162 +27800TIP3 H238793 6.373 10.619 20.184 -0.5155 -0.4337 -1.4086 +27801TIP3 OH238794 6.467 8.199 20.828 0.6218 -0.0710 0.0349 +27801TIP3 H138795 6.410 8.202 20.751 0.3538 1.1881 0.2608 +27801TIP3 H238796 6.554 8.222 20.794 0.6425 -0.2123 -0.0081 +27802TIP3 OH238797 5.964 7.177 22.571 -0.0823 -0.2591 0.1338 +27802TIP3 H138798 6.045 7.206 22.529 0.1661 -0.7977 0.2354 +27802TIP3 H238799 5.911 7.257 22.578 0.7430 0.2512 0.7540 +27803TIP3 OH238800 2.504 3.943 3.734 0.1736 0.7284 0.2631 +27803TIP3 H138801 2.540 3.889 3.805 -2.6777 -1.9443 -0.0929 +27803TIP3 H238802 2.415 3.964 3.763 -0.4504 1.0601 -1.7441 +27804TIP3 OH238803 9.884 9.765 2.010 0.0921 0.3636 -0.0965 +27804TIP3 H138804 9.868 9.674 1.987 1.1500 0.5044 -1.5251 +27804TIP3 H238805 9.801 9.795 2.048 -0.5066 -0.9680 -0.2925 +27805TIP3 OH238806 10.280 9.834 20.052 -0.2165 -0.5550 -0.0531 +27805TIP3 H138807 10.332 9.914 20.062 0.4418 -0.9770 0.0045 +27805TIP3 H238808 10.204 9.847 20.108 -0.5850 0.4134 -0.7649 +27806TIP3 OH238809 5.964 1.548 3.333 -0.2778 0.2305 -0.3614 +27806TIP3 H138810 5.977 1.455 3.351 2.9791 -0.2352 -3.8469 +27806TIP3 H238811 5.887 1.551 3.277 1.4282 -0.9510 -2.9407 +27807TIP3 OH238812 6.196 4.032 1.310 0.0343 0.0526 -0.1665 +27807TIP3 H138813 6.215 4.126 1.305 1.8973 -0.3419 -1.3316 +27807TIP3 H238814 6.122 4.026 1.370 1.3256 2.0671 1.7631 +27808TIP3 OH238815 5.888 8.580 22.338 0.4129 -0.4873 0.3781 +27808TIP3 H138816 5.908 8.486 22.337 -0.3272 -0.6450 -0.0299 +27808TIP3 H238817 5.970 8.621 22.364 0.8779 -1.2145 0.0903 +27809TIP3 OH238818 6.845 0.021 3.055 -0.1426 0.0433 -0.2951 +27809TIP3 H138819 6.901 -0.052 3.082 2.1621 1.2163 -1.6068 +27809TIP3 H238820 6.794 0.042 3.133 -0.4597 -2.5433 0.2885 +27810TIP3 OH238821 5.650 7.074 21.997 0.3554 0.5916 -0.6844 +27810TIP3 H138822 5.596 7.148 21.968 1.0494 1.2823 -0.2451 +27810TIP3 H238823 5.588 7.001 22.003 -0.6027 1.4419 0.1267 +27811TIP3 OH238824 0.672 6.686 2.273 -0.1560 -0.2090 0.7909 +27811TIP3 H138825 0.653 6.760 2.216 0.5850 -0.0036 0.8060 +27811TIP3 H238826 0.605 6.622 2.251 0.8104 -0.6257 -1.1842 +27812TIP3 OH238827 6.384 6.407 2.937 -0.1635 -0.2273 -0.2022 +27812TIP3 H138828 6.309 6.457 2.970 2.2323 1.6025 3.0779 +27812TIP3 H238829 6.442 6.473 2.899 2.1262 -0.6744 2.2658 +27813TIP3 OH238830 0.595 4.146 21.732 -0.4434 0.7015 -0.3216 +27813TIP3 H138831 0.569 4.228 21.691 -0.3554 1.4002 0.9659 +27813TIP3 H238832 0.553 4.147 21.818 -1.7074 -1.3268 -0.8327 +27814TIP3 OH238833 3.503 1.673 21.847 0.4601 -0.1337 0.5185 +27814TIP3 H138834 3.471 1.726 21.774 0.8762 -3.6877 -2.5584 +27814TIP3 H238835 3.455 1.590 21.840 2.4222 -1.5834 2.6148 +27815TIP3 OH238836 1.145 0.972 23.057 0.0264 0.6163 0.5037 +27815TIP3 H138837 1.076 0.963 22.991 -0.0012 0.2031 0.5895 +27815TIP3 H238838 1.223 0.935 23.016 0.5510 2.2959 -0.1091 +27816TIP3 OH238839 4.655 9.464 1.816 0.2294 -0.2691 0.0658 +27816TIP3 H138840 4.633 9.420 1.899 1.5658 0.1930 0.6867 +27816TIP3 H238841 4.734 9.419 1.786 -0.2039 -0.3815 -0.9466 +27817TIP3 OH238842 6.365 3.680 0.627 -0.2274 -0.3777 0.3942 +27817TIP3 H138843 6.337 3.645 0.542 0.9116 -0.8170 0.1829 +27817TIP3 H238844 6.299 3.650 0.689 -0.3427 -1.2142 -0.1241 +27818TIP3 OH238845 1.974 8.428 22.105 0.3808 0.6205 -0.9560 +27818TIP3 H138846 1.954 8.419 22.012 0.5869 -2.0025 -0.8320 +27818TIP3 H238847 1.929 8.508 22.132 -0.0054 1.2196 -3.2078 +27819TIP3 OH238848 0.169 2.121 1.181 -0.3326 0.0170 0.5201 +27819TIP3 H138849 0.073 2.121 1.181 -0.3387 0.6628 0.5719 +27819TIP3 H238850 0.192 2.163 1.098 -0.1084 0.5077 0.8237 +27820TIP3 OH238851 8.815 4.049 0.061 -0.1774 -0.0254 -0.3812 +27820TIP3 H138852 8.856 4.100 0.130 0.0339 -1.3080 0.4696 +27820TIP3 H238853 8.878 3.980 0.041 -0.9105 -0.6087 -0.7296 +27821TIP3 OH238854 8.990 8.122 23.121 -0.1468 -0.4995 0.2720 +27821TIP3 H138855 8.984 8.057 23.191 2.5559 -1.6636 -0.4462 +27821TIP3 H238856 9.074 8.165 23.135 -0.5452 0.7784 -1.0070 +27822TIP3 OH238857 9.263 3.305 20.940 0.8170 -0.2131 -0.0584 +27822TIP3 H138858 9.244 3.286 21.032 -0.0890 -2.6924 -0.6821 +27822TIP3 H238859 9.318 3.231 20.912 2.9835 1.6313 -0.9927 +27823TIP3 OH238860 7.500 10.047 21.040 0.3809 0.2625 -0.2958 +27823TIP3 H138861 7.432 10.103 21.077 0.5426 1.1219 -1.2650 +27823TIP3 H238862 7.577 10.064 21.094 0.2924 0.5684 -0.2665 +27824TIP3 OH238863 2.694 2.365 3.195 -0.0082 -0.0423 -0.1582 +27824TIP3 H138864 2.657 2.346 3.109 -0.4499 -0.0578 0.0328 +27824TIP3 H238865 2.650 2.445 3.223 -1.4865 -1.2000 0.9936 +27825TIP3 OH238866 7.801 1.319 1.580 -0.7188 0.1877 -0.3565 +27825TIP3 H138867 7.759 1.236 1.555 2.2040 -0.7858 -2.5260 +27825TIP3 H238868 7.796 1.373 1.501 0.6777 0.6215 -0.1709 +27826TIP3 OH238869 6.703 9.201 2.693 0.5763 0.2345 -0.1281 +27826TIP3 H138870 6.736 9.138 2.758 -1.8389 0.2694 1.2465 +27826TIP3 H238871 6.647 9.148 2.636 -1.2847 1.0342 0.8967 +27827TIP3 OH238872 10.252 1.426 0.570 -0.4246 -0.1891 0.8083 +27827TIP3 H138873 10.171 1.374 0.567 -0.5345 -0.0508 1.2210 +27827TIP3 H238874 10.317 1.366 0.606 -0.8322 0.2907 2.4424 +27828TIP3 OH238875 2.214 11.394 22.747 -0.0130 0.0461 -0.1590 +27828TIP3 H138876 2.284 11.356 22.695 0.7000 0.0680 0.7635 +27828TIP3 H238877 2.245 11.482 22.770 -1.1490 0.7793 -1.2930 +27829TIP3 OH238878 0.884 0.053 20.586 -0.0090 0.3473 -0.1246 +27829TIP3 H138879 0.866 0.121 20.521 -0.7176 -0.7536 -1.1100 +27829TIP3 H238880 0.870 -0.029 20.540 3.2544 -0.5823 0.2986 +27830TIP3 OH238881 0.745 11.032 19.963 0.2052 0.2209 -0.2083 +27830TIP3 H138882 0.814 11.062 19.903 0.4414 -0.0765 -0.0896 +27830TIP3 H238883 0.747 10.937 19.956 2.2050 -0.0585 2.3565 +27831TIP3 OH238884 5.610 3.966 2.455 -0.5412 -0.2473 0.3452 +27831TIP3 H138885 5.594 4.051 2.413 0.7074 -0.1947 -0.0785 +27831TIP3 H238886 5.622 3.987 2.548 0.2516 0.1135 0.1661 +27832TIP3 OH238887 1.431 9.965 22.214 0.7122 0.4395 0.3151 +27832TIP3 H138888 1.413 10.054 22.243 -0.2265 0.1636 0.5940 +27832TIP3 H238889 1.405 9.963 22.122 -0.1925 0.1887 0.5724 +27833TIP3 OH238890 6.022 9.783 0.012 0.2403 0.2511 0.6373 +27833TIP3 H138891 5.989 9.741 0.092 1.1473 0.0547 0.9216 +27833TIP3 H238892 6.034 9.875 0.036 2.7260 -0.2279 1.4786 +27834TIP3 OH238893 1.389 1.976 23.336 -0.7002 0.0842 -0.3994 +27834TIP3 H138894 1.394 2.060 23.383 -0.3899 -0.5265 0.7010 +27834TIP3 H238895 1.344 1.997 23.254 0.5168 1.5691 -0.7272 +27835TIP3 OH238896 10.501 2.457 2.721 -0.1619 0.5159 -0.0939 +27835TIP3 H138897 10.453 2.403 2.784 -1.3423 1.0918 -0.4700 +27835TIP3 H238898 10.537 2.394 2.658 -1.3097 0.1270 -0.3814 +27836TIP3 OH238899 7.926 6.583 2.410 -0.8018 -0.8757 0.4400 +27836TIP3 H138900 8.000 6.585 2.470 0.1844 1.9072 -0.6591 +27836TIP3 H238901 7.883 6.668 2.422 -2.2848 -1.4069 -0.7518 +27837TIP3 OH238902 5.796 4.295 3.166 0.2564 0.3119 -0.4309 +27837TIP3 H138903 5.755 4.292 3.080 0.8842 -1.7454 -0.7129 +27837TIP3 H238904 5.849 4.215 3.170 -0.2061 0.0603 2.0845 +27838TIP3 OH238905 7.255 11.689 0.581 1.0319 -0.6720 0.3251 +27838TIP3 H138906 7.166 11.726 0.577 0.9501 -0.8933 0.1186 +27838TIP3 H238907 7.269 11.650 0.494 1.5755 -0.0710 0.1313 +27839TIP3 OH238908 9.701 11.056 23.003 -0.0611 -0.3103 -0.7932 +27839TIP3 H138909 9.657 11.096 23.078 -0.5373 -0.8044 -0.8000 +27839TIP3 H238910 9.781 11.018 23.040 0.1818 0.2643 -0.7128 +27840TIP3 OH238911 4.493 2.714 1.007 -0.5228 -0.1025 0.1100 +27840TIP3 H138912 4.553 2.767 0.955 -0.5421 -0.1416 0.0468 +27840TIP3 H238913 4.529 2.716 1.096 0.3379 -1.2299 -0.1832 +27841TIP3 OH238914 11.254 5.086 0.971 0.0638 -0.4693 0.2941 +27841TIP3 H138915 11.208 5.031 1.034 -0.9121 0.3243 0.3115 +27841TIP3 H238916 11.341 5.047 0.964 -0.5219 -1.8981 0.4433 +27842TIP3 OH238917 9.328 5.933 22.366 -0.4320 0.0846 0.1040 +27842TIP3 H138918 9.320 6.018 22.322 0.8123 0.6142 0.8667 +27842TIP3 H238919 9.306 5.950 22.457 -1.2106 -0.6393 0.0621 +27843TIP3 OH238920 9.193 0.339 0.154 0.3567 0.2768 -0.0814 +27843TIP3 H138921 9.162 0.425 0.183 0.5404 0.7895 -1.3088 +27843TIP3 H238922 9.114 0.287 0.145 0.2190 0.3902 0.4354 +27844TIP3 OH238923 5.515 11.449 2.098 -0.1428 0.2282 -0.2733 +27844TIP3 H138924 5.455 11.509 2.053 -0.2952 2.1092 2.2113 +27844TIP3 H238925 5.602 11.475 2.068 -0.2984 0.7463 -0.2945 +27845TIP3 OH238926 2.018 10.096 0.768 -0.6958 0.5634 0.1581 +27845TIP3 H138927 2.042 10.064 0.855 -1.1019 -1.5054 -0.4294 +27845TIP3 H238928 1.959 10.169 0.785 -1.8096 -0.6061 1.6874 +27846TIP3 OH238929 1.731 7.957 0.728 0.4277 -0.1505 0.5594 +27846TIP3 H138930 1.644 7.999 0.726 -0.3129 -1.6543 -1.3069 +27846TIP3 H238931 1.786 8.020 0.775 -1.3896 1.3923 0.7628 +27847TIP3 OH238932 7.270 3.984 3.773 0.2614 0.1044 0.4732 +27847TIP3 H138933 7.175 3.992 3.778 0.2893 -0.1047 1.4817 +27847TIP3 H238934 7.297 3.962 3.862 1.2718 0.3365 0.2351 +27848TIP3 OH238935 8.357 1.150 1.610 -0.4586 0.1083 0.0973 +27848TIP3 H138936 8.273 1.190 1.633 0.1736 1.3004 0.4767 +27848TIP3 H238937 8.335 1.074 1.558 -1.8837 -1.0928 2.2957 +27849TIP3 OH238938 10.355 8.468 22.971 0.1025 0.3741 -0.3663 +27849TIP3 H138939 10.348 8.544 22.913 -2.0282 0.6892 0.2059 +27849TIP3 H238940 10.264 8.444 22.990 0.7002 -2.4955 -0.7107 +27850TIP3 OH238941 7.410 11.584 2.077 0.2395 0.0070 0.5391 +27850TIP3 H138942 7.321 11.566 2.046 1.1884 -1.1209 -1.8033 +27850TIP3 H238943 7.453 11.629 2.004 1.7192 0.1357 1.4398 +27851TIP3 OH238944 6.643 5.756 22.026 0.0354 0.1474 -0.0165 +27851TIP3 H138945 6.669 5.665 22.037 0.2117 0.0818 -0.8779 +27851TIP3 H238946 6.548 5.756 22.038 -0.2558 -0.5116 -2.0064 +27852TIP3 OH238947 6.752 7.606 20.362 -0.0364 0.1130 -0.1826 +27852TIP3 H138948 6.796 7.523 20.381 0.7574 0.6873 0.6156 +27852TIP3 H238949 6.748 7.651 20.447 -2.4597 -0.0126 -0.1510 +27853TIP3 OH238950 4.063 9.865 0.859 -0.1095 -0.7386 -0.0638 +27853TIP3 H138951 4.149 9.833 0.888 0.0737 1.1031 1.7031 +27853TIP3 H238952 4.084 9.938 0.801 -0.1712 2.7176 3.7548 +27854TIP3 OH238953 7.362 0.376 1.954 0.3648 -0.6288 -0.0355 +27854TIP3 H138954 7.294 0.358 2.018 -1.4538 -0.3317 -1.7866 +27854TIP3 H238955 7.402 0.458 1.984 0.9933 -1.5470 1.7947 +27855TIP3 OH238956 9.590 6.907 21.459 -0.0038 0.2805 0.2491 +27855TIP3 H138957 9.603 6.984 21.402 -3.4317 -1.0469 -2.7406 +27855TIP3 H238958 9.632 6.835 21.412 0.2559 -0.2654 1.2992 +27856TIP3 OH238959 3.514 7.912 3.628 -0.2175 -0.6640 -0.4114 +27856TIP3 H138960 3.580 7.872 3.572 -0.3010 -0.7742 -0.4309 +27856TIP3 H238961 3.434 7.863 3.610 -0.0923 -1.1464 0.2919 +27857TIP3 OH238962 5.471 4.265 1.413 0.1535 -0.1729 -0.3256 +27857TIP3 H138963 5.397 4.267 1.353 -0.7398 -0.2508 0.7250 +27857TIP3 H238964 5.496 4.357 1.422 -1.6539 0.2266 1.4274 +27858TIP3 OH238965 10.807 9.191 1.456 0.5610 0.2499 0.2167 +27858TIP3 H138966 10.796 9.148 1.541 -2.1950 0.7934 0.2366 +27858TIP3 H238967 10.848 9.125 1.401 0.6741 -0.7628 1.4601 +27859TIP3 OH238968 10.619 1.584 19.419 0.7621 0.5444 0.4642 +27859TIP3 H138969 10.694 1.575 19.359 1.2482 1.0917 0.9758 +27859TIP3 H238970 10.656 1.571 19.506 0.0917 -0.0534 0.6646 +27860TIP3 OH238971 9.008 6.481 2.954 -0.7418 -0.0944 -0.3286 +27860TIP3 H138972 8.933 6.523 2.912 0.1612 0.5129 -1.4024 +27860TIP3 H238973 8.994 6.387 2.938 -1.8790 -0.1011 0.5692 +27861TIP3 OH238974 9.567 4.389 21.990 0.4217 0.4953 0.0521 +27861TIP3 H138975 9.558 4.458 21.924 1.9035 1.0211 0.3415 +27861TIP3 H238976 9.478 4.374 22.021 -0.4247 -0.2338 -2.4774 +27862TIP3 OH238977 3.147 7.430 23.290 0.0925 0.0712 0.0035 +27862TIP3 H138978 3.185 7.394 23.370 1.7635 -0.2908 -0.9041 +27862TIP3 H238979 3.169 7.523 23.293 -2.4418 0.7000 1.3560 +27863TIP3 OH238980 9.431 10.949 3.409 -0.1543 0.3963 0.0382 +27863TIP3 H138981 9.340 10.968 3.386 -0.3545 0.9224 1.1561 +27863TIP3 H238982 9.435 10.964 3.504 0.6597 -1.4052 0.3263 +27864TIP3 OH238983 0.164 1.224 19.692 -0.6705 -0.1501 -0.1131 +27864TIP3 H138984 0.206 1.174 19.622 -1.7369 -0.9637 -0.1929 +27864TIP3 H238985 0.090 1.267 19.650 -0.6364 0.2974 0.2751 +27865TIP3 OH238986 8.656 2.421 20.588 -0.2688 -0.3231 0.3114 +27865TIP3 H138987 8.571 2.466 20.590 0.1926 0.5754 0.3359 +27865TIP3 H238988 8.642 2.340 20.637 -0.9096 0.1979 1.0148 +27866TIP3 OH238989 3.045 9.415 21.753 -0.0408 0.1127 -0.2243 +27866TIP3 H138990 3.061 9.333 21.706 -0.4281 0.1655 -0.4438 +27866TIP3 H238991 3.070 9.395 21.844 -2.7571 -1.1278 0.3527 +27867TIP3 OH238992 1.190 2.224 22.086 0.1413 1.1026 0.0419 +27867TIP3 H138993 1.096 2.208 22.097 0.5636 -3.3390 -0.8395 +27867TIP3 H238994 1.222 2.240 22.175 -1.1868 0.4882 0.6670 +27868TIP3 OH238995 8.759 0.417 23.260 -0.4827 0.2183 0.0924 +27868TIP3 H138996 8.720 0.335 23.230 0.3080 -0.2378 0.2873 +27868TIP3 H238997 8.730 0.426 23.351 1.5028 -1.2051 0.9451 +27869TIP3 OH238998 9.300 4.305 1.593 0.0986 0.3670 0.5500 +27869TIP3 H138999 9.370 4.368 1.575 0.5300 0.2283 1.6551 +27869TIP3 H239000 9.242 4.351 1.654 -0.3905 0.2230 0.1987 +27870TIP3 OH239001 1.336 11.146 2.907 0.1186 -0.2729 0.4490 +27870TIP3 H139002 1.265 11.127 2.968 0.3303 1.0281 1.1531 +27870TIP3 H239003 1.336 11.242 2.899 -0.9416 -0.4372 -2.8821 +27871TIP3 OH239004 3.485 4.640 1.068 -0.6033 0.8273 0.8222 +27871TIP3 H139005 3.459 4.634 0.976 -1.8387 -0.6254 1.2205 +27871TIP3 H239006 3.503 4.550 1.093 2.7586 1.5079 1.2302 +27872TIP3 OH239007 0.170 7.469 2.061 0.3275 0.0670 0.2231 +27872TIP3 H139008 0.236 7.474 2.130 -0.9804 -0.4038 1.5554 +27872TIP3 H239009 0.206 7.407 1.998 1.2848 0.0548 0.7557 +27873TIP3 OH239010 4.534 1.982 0.042 0.3399 -0.1836 -0.2040 +27873TIP3 H139011 4.569 2.066 0.010 -0.3623 0.3672 0.4316 +27873TIP3 H239012 4.580 1.916 -0.009 -2.0535 0.6475 -3.7776 +27874TIP3 OH239013 4.833 7.282 3.879 -0.4361 0.4634 -0.0578 +27874TIP3 H139014 4.793 7.304 3.795 -1.0645 0.4829 0.2394 +27874TIP3 H239015 4.924 7.262 3.858 -0.3985 1.2102 -0.6362 +27875TIP3 OH239016 7.889 1.280 1.161 -0.7223 0.3258 0.1585 +27875TIP3 H139017 7.890 1.375 1.158 -1.1907 0.3101 -0.7646 +27875TIP3 H239018 7.796 1.256 1.156 -0.6435 -0.1683 0.8676 +27876TIP3 OH239019 6.467 8.941 22.539 0.4779 0.5866 0.4160 +27876TIP3 H139020 6.459 8.857 22.494 1.3323 0.2373 0.9034 +27876TIP3 H239021 6.376 8.970 22.551 -0.0226 -1.5760 2.7135 +27877TIP3 OH239022 0.767 7.315 4.122 -0.2931 0.0156 0.1670 +27877TIP3 H139023 0.704 7.374 4.080 -1.5520 -0.2854 1.5418 +27877TIP3 H239024 0.814 7.274 4.049 -0.2388 1.7753 -0.8470 +27878TIP3 OH239025 8.496 4.707 20.836 -0.2694 -0.2478 0.0159 +27878TIP3 H139026 8.491 4.615 20.813 0.2137 0.1300 -1.7220 +27878TIP3 H239027 8.587 4.732 20.820 -0.5501 0.6869 -0.2027 +27879TIP3 OH239028 0.834 4.482 22.328 -0.6928 0.0150 -0.6614 +27879TIP3 H139029 0.885 4.457 22.405 1.0274 4.1160 -0.2189 +27879TIP3 H239030 0.756 4.525 22.364 -0.1672 1.4326 -1.1556 +27880TIP3 OH239031 2.010 2.723 21.783 0.2440 0.0186 0.4658 +27880TIP3 H139032 2.035 2.647 21.730 -0.9454 -0.5967 0.7540 +27880TIP3 H239033 2.061 2.795 21.746 0.3580 -0.6355 -0.7155 +27881TIP3 OH239034 2.504 10.590 22.228 -0.0856 -0.7002 0.3660 +27881TIP3 H139035 2.466 10.548 22.305 -0.1967 0.4498 0.9570 +27881TIP3 H239036 2.586 10.628 22.259 -0.7287 0.8704 0.2575 +27882TIP3 OH239037 5.709 8.804 22.446 0.2271 0.3674 0.4190 +27882TIP3 H139038 5.795 8.787 22.409 -0.6829 1.0257 -2.2410 +27882TIP3 H239039 5.674 8.876 22.393 -2.6871 -1.1270 0.0814 +27883TIP3 OH239040 3.254 7.324 20.291 0.3577 0.3641 -0.1846 +27883TIP3 H139041 3.171 7.300 20.332 1.1410 -0.1821 1.1250 +27883TIP3 H239042 3.238 7.313 20.197 -0.4870 -1.5588 0.1487 +27884TIP3 OH239043 8.749 11.468 22.834 0.5235 0.2985 -0.0724 +27884TIP3 H139044 8.798 11.411 22.892 -0.1629 -1.4038 -1.0651 +27884TIP3 H239045 8.668 11.488 22.882 1.4661 1.8554 0.9450 +27885TIP3 OH239046 9.017 5.594 2.334 0.0830 -0.1203 -0.2158 +27885TIP3 H139047 9.027 5.630 2.422 -0.8282 -1.7379 0.5868 +27885TIP3 H239048 9.031 5.500 2.345 0.8012 -0.2547 -1.9618 +27886TIP3 OH239049 9.322 10.575 3.768 0.0654 -0.3892 0.1705 +27886TIP3 H139050 9.315 10.520 3.847 1.4231 0.1239 0.6733 +27886TIP3 H239051 9.350 10.660 3.801 -2.0643 0.6737 -0.5923 +27887TIP3 OH239052 1.401 7.793 20.391 0.3177 -0.2758 -0.1568 +27887TIP3 H139053 1.427 7.701 20.398 0.8642 -0.0696 0.6443 +27887TIP3 H239054 1.354 7.811 20.472 2.8680 0.9668 1.1459 +27888TIP3 OH239055 8.801 1.323 21.249 -0.0255 -0.9528 0.0679 +27888TIP3 H139056 8.797 1.299 21.342 -1.0199 -2.7621 -0.4046 +27888TIP3 H239057 8.842 1.247 21.207 -0.3718 -0.5104 -1.0844 +27889TIP3 OH239058 10.793 2.778 21.030 -0.6781 -0.4899 0.0990 +27889TIP3 H139059 10.837 2.710 21.081 -1.1661 -0.6786 0.2772 +27889TIP3 H239060 10.774 2.847 21.094 -3.0038 -1.5255 0.6478 +27890TIP3 OH239061 3.390 5.216 0.425 -0.1410 0.8047 0.2856 +27890TIP3 H139062 3.430 5.302 0.426 -2.3392 1.9002 1.7164 +27890TIP3 H239063 3.462 5.156 0.406 1.8410 2.7357 1.3271 +27891TIP3 OH239064 2.323 5.889 3.915 -0.5965 -0.7348 -0.0888 +27891TIP3 H139065 2.277 5.813 3.951 1.0970 -1.2203 1.1762 +27891TIP3 H239066 2.382 5.853 3.849 -2.0025 -0.1010 -1.7929 +27892TIP3 OH239067 1.318 9.871 19.522 -0.3256 -0.3394 0.2061 +27892TIP3 H139068 1.366 9.913 19.594 0.6729 2.8903 -2.1043 +27892TIP3 H239069 1.387 9.836 19.465 -1.1027 -2.8666 0.6970 +27893TIP3 OH239070 8.306 7.659 23.190 0.2935 0.1676 0.4684 +27893TIP3 H139071 8.349 7.738 23.225 -0.6574 0.3771 1.2207 +27893TIP3 H239072 8.213 7.680 23.193 0.0924 -0.5033 -0.5664 +27894TIP3 OH239073 9.032 9.002 1.180 -0.0543 -0.0999 -0.6438 +27894TIP3 H139074 9.109 9.013 1.236 0.2901 2.1956 -1.4484 +27894TIP3 H239075 9.064 9.020 1.091 -1.7404 2.4480 -0.8446 +27895TIP3 OH239076 1.229 7.057 22.883 0.6591 0.2476 -0.2733 +27895TIP3 H139077 1.156 7.103 22.841 -0.8283 -1.1598 0.6764 +27895TIP3 H239078 1.222 7.081 22.976 1.7447 0.4950 -0.2354 +27896TIP3 OH239079 2.442 6.614 2.085 -0.1717 -0.0573 0.1512 +27896TIP3 H139080 2.468 6.687 2.031 -0.9573 0.4108 0.3810 +27896TIP3 H239081 2.362 6.580 2.044 0.3840 -1.0234 -0.1640 +27897TIP3 OH239082 11.236 6.726 2.368 0.6225 -0.3154 -0.6775 +27897TIP3 H139083 11.325 6.760 2.361 0.3765 0.4458 -0.2357 +27897TIP3 H239084 11.242 6.656 2.433 0.0998 2.8413 3.1447 +27898TIP3 OH239085 7.101 5.471 19.621 0.3004 0.5153 -0.0048 +27898TIP3 H139086 7.091 5.376 19.624 -0.1747 0.5715 0.4477 +27898TIP3 H239087 7.179 5.486 19.568 -0.7727 -0.0535 -1.8010 +27899TIP3 OH239088 1.459 4.030 21.966 0.4936 0.3302 -0.0319 +27899TIP3 H139089 1.461 4.081 22.047 -0.9381 -1.0319 0.9241 +27899TIP3 H239090 1.366 4.024 21.944 0.7131 -0.8914 -0.7341 +27900TIP3 OH239091 1.583 8.570 21.211 -0.7112 0.0100 0.5270 +27900TIP3 H139092 1.600 8.548 21.119 1.1797 -0.8019 1.0228 +27900TIP3 H239093 1.567 8.485 21.253 -1.5996 0.3802 0.9711 +27901TIP3 OH239094 1.080 4.580 2.630 -0.4028 -0.1713 0.9674 +27901TIP3 H139095 1.032 4.625 2.560 0.4385 0.8261 1.0081 +27901TIP3 H239096 1.091 4.647 2.698 2.0214 -0.0158 0.5016 +27902TIP3 OH239097 2.289 8.078 20.898 -0.1218 -0.0754 0.0298 +27902TIP3 H139098 2.252 8.125 20.824 1.7118 0.9446 -0.2850 +27902TIP3 H239099 2.285 8.140 20.971 1.1124 0.1360 -0.0601 +27903TIP3 OH239100 10.795 6.546 3.369 0.2822 -0.6354 -0.3977 +27903TIP3 H139101 10.816 6.637 3.352 -1.4604 -0.0262 0.4539 +27903TIP3 H239102 10.863 6.516 3.429 -0.3687 0.8108 1.1331 +27904TIP3 OH239103 2.635 7.613 22.271 -0.5179 -0.5553 0.8657 +27904TIP3 H139104 2.725 7.579 22.272 0.1088 0.9780 0.7778 +27904TIP3 H239105 2.633 7.674 22.345 -0.5946 1.4751 -0.7038 +27905TIP3 OH239106 3.625 5.354 1.865 0.1604 0.3553 0.5170 +27905TIP3 H139107 3.695 5.344 1.800 0.4359 -0.9115 0.9938 +27905TIP3 H239108 3.631 5.446 1.892 -0.2218 1.0338 -1.5134 +27906TIP3 OH239109 7.555 2.741 23.434 0.0883 -0.0165 -0.0696 +27906TIP3 H139110 7.623 2.752 23.501 1.1977 -2.8122 -0.6027 +27906TIP3 H239111 7.476 2.719 23.483 0.8575 -1.9043 0.4149 +27907TIP3 OH239112 0.337 10.912 23.541 0.1194 -0.7113 0.1091 +27907TIP3 H139113 0.296 10.972 23.478 0.8163 -0.8676 -0.5067 +27907TIP3 H239114 0.283 10.833 23.536 0.8470 -1.1746 -1.2197 +27908TIP3 OH239115 11.300 3.179 20.601 0.4525 0.9325 -0.1074 +27908TIP3 H139116 11.213 3.139 20.595 -0.5360 2.8791 0.1388 +27908TIP3 H239117 11.355 3.128 20.542 -0.1592 -1.9670 1.6567 +27909TIP3 OH239118 1.430 2.086 1.992 0.0964 -0.3816 -0.4640 +27909TIP3 H139119 1.397 2.152 2.054 0.2527 -0.7428 0.0127 +27909TIP3 H239120 1.502 2.043 2.039 -0.3028 -1.2083 -0.5804 +27910TIP3 OH239121 3.948 5.970 20.429 -0.2413 0.0089 -0.1227 +27910TIP3 H139122 3.979 5.911 20.498 -1.0050 1.1793 1.2649 +27910TIP3 H239123 3.911 5.912 20.363 -1.4646 -1.0664 1.4500 +27911TIP3 OH239124 0.819 7.016 22.373 0.6605 0.1962 -0.0528 +27911TIP3 H139125 0.800 7.082 22.306 -0.4522 0.5477 0.5880 +27911TIP3 H239126 0.909 6.989 22.355 1.0425 1.6853 -0.5146 +27912TIP3 OH239127 6.613 9.897 23.192 0.2214 -0.1785 -0.6053 +27912TIP3 H139128 6.605 9.992 23.186 -0.1592 0.0880 2.5767 +27912TIP3 H239129 6.549 9.872 23.258 1.9010 -2.3567 0.3015 +27913TIP3 OH239130 7.701 0.690 2.716 -0.3964 0.1853 0.0617 +27913TIP3 H139131 7.765 0.688 2.788 1.0672 2.8246 -1.0250 +27913TIP3 H239132 7.622 0.726 2.755 -0.3536 -0.4784 0.8001 +27914TIP3 OH239133 5.031 10.918 3.897 0.0963 0.0425 0.3127 +27914TIP3 H139134 4.937 10.915 3.877 -0.2079 -1.4792 1.7254 +27914TIP3 H239135 5.036 10.968 3.978 0.4082 -0.5424 0.6598 +27915TIP3 OH239136 0.427 0.164 0.598 0.0973 0.1773 -0.7390 +27915TIP3 H139137 0.423 0.167 0.503 0.8207 -2.4553 -0.9388 +27915TIP3 H239138 0.511 0.121 0.618 0.0067 0.7393 1.0814 +27916TIP3 OH239139 7.991 4.617 4.350 -0.6884 -0.0413 0.2502 +27916TIP3 H139140 7.899 4.595 4.367 -0.7294 -1.9866 -1.9492 +27916TIP3 H239141 8.036 4.533 4.351 1.5378 1.0347 3.2367 +27917TIP3 OH239142 6.198 7.980 20.335 0.8156 0.2889 0.6894 +27917TIP3 H139143 6.271 7.922 20.313 0.0759 -0.1388 -0.7850 +27917TIP3 H239144 6.159 7.942 20.413 0.5274 -1.0695 -0.0846 +27918TIP3 OH239145 1.916 6.578 23.365 0.2211 0.3760 -0.0885 +27918TIP3 H139146 1.903 6.580 23.459 -0.4424 2.3472 -0.1622 +27918TIP3 H239147 1.873 6.497 23.336 -1.3882 0.7582 1.0881 +27919TIP3 OH239148 6.751 11.465 20.485 -0.2065 -0.4964 0.2058 +27919TIP3 H139149 6.706 11.419 20.556 -0.0943 -0.3809 0.3522 +27919TIP3 H239150 6.726 11.556 20.495 -1.8400 -0.7416 -1.1377 +27920TIP3 OH239151 0.639 9.948 22.242 0.1015 0.1926 -0.6488 +27920TIP3 H139152 0.546 9.949 22.267 -0.0930 0.1972 -1.3412 +27920TIP3 H239153 0.682 10.000 22.310 -0.1505 -1.1457 0.5831 +27921TIP3 OH239154 5.053 11.222 0.296 0.1978 -0.0439 -0.5879 +27921TIP3 H139155 4.960 11.233 0.276 -0.0118 -1.9814 -0.8014 +27921TIP3 H239156 5.070 11.288 0.364 -0.9279 1.4028 -1.6204 +27922TIP3 OH239157 3.305 11.181 18.918 0.2457 0.4082 0.0890 +27922TIP3 H139158 3.379 11.229 18.956 0.3741 0.7046 -0.5260 +27922TIP3 H239159 3.346 11.115 18.862 0.0717 -0.4740 0.9764 +27923TIP3 OH239160 9.878 4.970 19.823 -0.7410 0.2083 0.3168 +27923TIP3 H139161 9.833 4.958 19.739 -0.9487 0.5719 0.3744 +27923TIP3 H239162 9.884 4.881 19.859 0.1326 -0.0698 -0.4676 +27924TIP3 OH239163 3.875 6.413 1.012 -0.0196 0.2825 -0.2686 +27924TIP3 H139164 3.896 6.506 1.008 -1.0380 0.5062 -0.7386 +27924TIP3 H239165 3.959 6.370 1.028 0.4596 1.2773 -0.0516 +27925TIP3 OH239166 2.027 1.245 22.196 -0.3287 -0.0329 0.2646 +27925TIP3 H139167 1.999 1.336 22.181 1.1465 0.4010 0.0048 +27925TIP3 H239168 2.099 1.252 22.258 2.6443 -0.5705 -2.8557 +27926TIP3 OH239169 1.451 11.140 23.177 0.3016 0.5129 0.5532 +27926TIP3 H139170 1.393 11.216 23.178 1.9734 1.8799 1.2616 +27926TIP3 H239171 1.493 11.142 23.091 1.0937 1.0490 0.9318 +27927TIP3 OH239172 0.402 3.767 21.273 0.3905 -0.7295 -0.2209 +27927TIP3 H139173 0.496 3.783 21.277 0.2617 -0.0345 0.4412 +27927TIP3 H239174 0.372 3.781 21.363 -0.5871 0.7582 -0.7283 +27928TIP3 OH239175 10.538 10.856 3.482 0.3055 -0.6549 -0.3797 +27928TIP3 H139176 10.474 10.921 3.454 0.3688 0.5221 1.9341 +27928TIP3 H239177 10.517 10.841 3.575 2.5173 -1.2739 0.0741 +27929TIP3 OH239178 1.709 4.223 2.246 -0.2283 -0.1533 0.1552 +27929TIP3 H139179 1.726 4.134 2.212 0.7269 -0.4922 1.4330 +27929TIP3 H239180 1.616 4.237 2.231 -0.4757 -1.5293 0.2591 +27930TIP3 OH239181 10.894 5.728 3.151 -0.0181 0.1121 -0.6083 +27930TIP3 H139182 10.869 5.718 3.060 3.5123 1.5069 -1.9170 +27930TIP3 H239183 10.927 5.642 3.177 1.5490 0.3693 -1.6264 +27931TIP3 OH239184 3.267 7.377 1.600 -0.1858 -0.3764 -0.0873 +27931TIP3 H139185 3.247 7.376 1.507 -1.3649 1.2616 0.1137 +27931TIP3 H239186 3.185 7.352 1.643 -0.7878 2.3889 0.5908 +27932TIP3 OH239187 2.915 4.953 0.997 0.1715 -0.3891 0.2115 +27932TIP3 H139188 2.843 5.015 0.985 0.6809 0.6519 2.1232 +27932TIP3 H239189 2.889 4.875 0.947 -0.9473 0.9756 -1.4336 +27933TIP3 OH239190 0.727 1.327 20.769 -0.1321 -0.1912 0.1513 +27933TIP3 H139191 0.778 1.314 20.849 0.5099 -1.7302 -0.4660 +27933TIP3 H239192 0.636 1.317 20.797 -0.0055 0.5547 0.8942 +27934TIP3 OH239193 11.328 10.820 21.374 0.3425 0.5885 -0.1913 +27934TIP3 H139194 11.379 10.896 21.346 1.4066 0.1024 0.3803 +27934TIP3 H239195 11.302 10.777 21.292 0.6347 0.9895 -0.4988 +27935TIP3 OH239196 8.159 7.621 19.952 0.1480 0.0533 -0.0963 +27935TIP3 H139197 8.209 7.621 19.871 1.0643 0.2052 0.4549 +27935TIP3 H239198 8.085 7.679 19.934 -0.3228 -0.8507 -1.2038 +27936TIP3 OH239199 6.188 4.135 21.351 0.1227 -0.0256 -0.2750 +27936TIP3 H139200 6.195 4.165 21.441 1.0836 0.6573 -0.5536 +27936TIP3 H239201 6.272 4.091 21.334 -0.7286 -1.7328 -0.3019 +27937TIP3 OH239202 7.916 0.190 2.344 -0.2414 -0.2841 0.1876 +27937TIP3 H139203 7.847 0.160 2.284 -1.9718 -2.3489 3.0070 +27937TIP3 H239204 7.975 0.116 2.352 1.8451 1.0846 -1.2980 +27938TIP3 OH239205 10.750 8.086 20.390 -0.2510 1.0378 0.6029 +27938TIP3 H139206 10.708 8.161 20.433 -0.4941 1.5944 -0.5708 +27938TIP3 H239207 10.679 8.045 20.340 0.0845 0.5674 0.5133 +27939TIP3 OH239208 9.720 2.284 23.480 0.0760 0.1445 0.0090 +27939TIP3 H139209 9.811 2.255 23.473 0.1349 0.4655 -0.6335 +27939TIP3 H239210 9.669 2.206 23.460 0.1778 -0.4160 1.8103 +27940TIP3 OH239211 3.903 5.386 2.677 -0.3423 0.1079 -0.2470 +27940TIP3 H139212 3.814 5.418 2.661 0.1398 1.3668 -0.5604 +27940TIP3 H239213 3.959 5.463 2.662 1.0433 -1.2456 -2.6446 +27941TIP3 OH239214 8.408 4.037 23.177 -0.2829 0.1234 0.1190 +27941TIP3 H139215 8.404 3.949 23.140 -0.5240 -0.5590 1.6923 +27941TIP3 H239216 8.413 4.095 23.101 -1.1057 -1.1841 -0.9742 +27942TIP3 OH239217 5.594 1.326 22.925 -0.0401 -0.3157 -0.3058 +27942TIP3 H139218 5.547 1.407 22.938 -0.2968 -0.5042 -0.0550 +27942TIP3 H239219 5.554 1.287 22.847 -0.3124 -0.4816 -0.0863 +27943TIP3 OH239220 6.245 3.471 21.223 -0.8097 -0.6536 -0.4704 +27943TIP3 H139221 6.234 3.534 21.295 -0.3909 1.4967 -2.1632 +27943TIP3 H239222 6.174 3.492 21.162 -0.3177 -1.4586 -1.3481 +27944TIP3 OH239223 5.958 11.433 21.438 -0.3245 -0.3858 0.2083 +27944TIP3 H139224 5.984 11.484 21.361 -0.4359 0.6978 0.8627 +27944TIP3 H239225 5.952 11.498 21.509 -2.6576 -0.9151 0.5814 +27945TIP3 OH239226 0.618 9.115 0.582 -0.7624 0.2217 -0.2947 +27945TIP3 H139227 0.648 9.083 0.497 -0.9047 1.8415 -0.9891 +27945TIP3 H239228 0.591 9.206 0.566 0.7380 1.1250 1.8211 +27946TIP3 OH239229 5.035 2.607 18.989 0.0048 -0.5137 -0.5521 +27946TIP3 H139230 4.974 2.591 18.918 1.8908 -0.3584 -2.2900 +27946TIP3 H239231 5.073 2.521 19.008 0.7832 -0.2839 -0.9955 +27947TIP3 OH239232 8.502 10.231 1.008 0.2578 -0.4141 -0.0474 +27947TIP3 H139233 8.440 10.173 1.052 1.5703 -2.2883 -0.5527 +27947TIP3 H239234 8.499 10.205 0.917 0.8364 0.3821 -0.3056 +27948TIP3 OH239235 0.131 8.614 1.875 0.1754 -0.4416 0.0145 +27948TIP3 H139236 0.197 8.548 1.893 1.5064 0.5470 -1.0553 +27948TIP3 H239237 0.108 8.650 1.961 -1.0865 -2.7018 0.6977 +27949TIP3 OH239238 4.439 2.498 4.058 0.3387 -0.2401 0.1105 +27949TIP3 H139239 4.453 2.549 3.978 0.3256 -0.0413 0.2349 +27949TIP3 H239240 4.527 2.483 4.093 0.2465 1.8273 1.4072 +27950TIP3 OH239241 10.998 6.489 21.245 -0.3261 -0.3881 -0.0359 +27950TIP3 H139242 10.910 6.497 21.284 -0.4233 1.7970 -0.5600 +27950TIP3 H239243 11.036 6.412 21.287 -2.3762 -1.2016 0.4444 +27951TIP3 OH239244 0.194 5.836 0.156 0.2598 0.0212 0.4537 +27951TIP3 H139245 0.179 5.857 0.248 -0.2421 0.3295 0.3014 +27951TIP3 H239246 0.121 5.877 0.109 -0.2048 -1.2231 0.0501 +27952TIP3 OH239247 6.222 6.100 22.494 -0.1617 0.6879 -0.0346 +27952TIP3 H139248 6.202 6.009 22.476 -0.7582 1.1865 -2.0781 +27952TIP3 H239249 6.141 6.147 22.476 0.0369 1.6058 1.3066 +27953TIP3 OH239250 9.009 8.834 21.720 0.2000 -0.6808 0.2124 +27953TIP3 H139251 8.920 8.802 21.706 0.0539 -0.6993 1.1369 +27953TIP3 H239252 9.058 8.803 21.643 -0.3673 -1.5016 0.1718 +27954TIP3 OH239253 6.108 3.418 2.899 0.2211 0.0977 0.6088 +27954TIP3 H139254 6.200 3.408 2.925 1.4999 1.7134 -2.7337 +27954TIP3 H239255 6.080 3.499 2.940 1.3794 1.2781 -0.8123 +27955TIP3 OH239256 0.684 6.571 22.942 -0.4187 0.0132 -0.2001 +27955TIP3 H139257 0.720 6.517 22.871 1.4279 -0.0477 0.7021 +27955TIP3 H239258 0.695 6.661 22.911 -0.7335 -0.0421 -0.4776 +27956TIP3 OH239259 7.525 5.429 3.912 -0.0794 0.4638 0.0119 +27956TIP3 H139260 7.597 5.441 3.851 0.0597 -0.6221 -0.0721 +27956TIP3 H239261 7.566 5.426 3.999 -0.2656 1.9046 0.1672 +27957TIP3 OH239262 10.702 0.696 21.205 0.5291 0.5384 0.4487 +27957TIP3 H139263 10.697 0.762 21.135 0.9988 -0.0908 -0.1937 +27957TIP3 H239264 10.674 0.742 21.284 -0.8545 1.0434 -0.3022 +27958TIP3 OH239265 6.035 4.457 1.108 -0.0849 0.0771 0.1611 +27958TIP3 H139266 5.953 4.429 1.150 0.1794 0.1316 0.7172 +27958TIP3 H239267 6.021 4.440 1.015 -0.0805 -1.5435 0.4358 +27959TIP3 OH239268 9.164 6.505 22.818 0.4074 -0.1914 -0.3323 +27959TIP3 H139269 9.225 6.475 22.751 -0.2881 -2.8924 0.1107 +27959TIP3 H239270 9.190 6.595 22.836 2.4047 -0.3135 -2.1834 +27960TIP3 OH239271 1.252 11.645 2.860 -0.3762 -0.3356 -0.5571 +27960TIP3 H139272 1.264 11.720 2.801 -0.0497 -0.4164 -0.5933 +27960TIP3 H239273 1.180 11.671 2.918 0.5071 0.4808 0.1954 +27961TIP3 OH239274 3.375 3.903 18.591 0.4063 0.0306 -0.6124 +27961TIP3 H139275 3.408 3.992 18.580 0.5197 -0.0661 -1.0692 +27961TIP3 H239276 3.454 3.849 18.595 0.4133 0.1046 1.2791 +27962TIP3 OH239277 2.895 1.399 22.370 0.4217 -0.3414 0.5729 +27962TIP3 H139278 2.821 1.390 22.430 0.9705 -0.3272 1.2678 +27962TIP3 H239279 2.928 1.310 22.359 0.0293 -0.4062 -0.0904 +27963TIP3 OH239280 5.537 10.298 3.263 0.0073 -0.8683 0.8779 +27963TIP3 H139281 5.516 10.294 3.356 -0.5335 -0.5683 0.7691 +27963TIP3 H239282 5.565 10.208 3.242 -0.6225 -1.1339 1.1512 +27964TIP3 OH239283 5.643 6.532 20.257 -0.0117 -0.3484 0.3742 +27964TIP3 H139284 5.558 6.514 20.295 -0.3987 -0.7482 -0.6435 +27964TIP3 H239285 5.642 6.626 20.239 -0.2452 -0.3561 0.3523 +27965TIP3 OH239286 1.027 10.712 2.018 -0.2684 0.3212 0.2455 +27965TIP3 H139287 0.967 10.638 2.010 1.2418 -1.1687 1.7112 +27965TIP3 H239288 0.998 10.758 2.097 -0.7429 0.8725 -0.2396 +27966TIP3 OH239289 9.261 11.323 2.050 0.0945 0.0720 0.4973 +27966TIP3 H139290 9.290 11.292 2.136 -1.5309 -0.5480 0.8654 +27966TIP3 H239291 9.194 11.260 2.023 0.0459 0.6791 -0.9006 +27967TIP3 OH239292 6.189 10.722 3.466 0.0638 -0.3364 0.4335 +27967TIP3 H139293 6.262 10.660 3.472 -0.6396 -1.0572 2.5959 +27967TIP3 H239294 6.114 10.667 3.443 0.1260 0.3861 -1.6786 +27968TIP3 OH239295 4.725 6.307 21.592 0.0220 0.1118 0.1074 +27968TIP3 H139296 4.780 6.228 21.592 0.1009 0.1615 0.7821 +27968TIP3 H239297 4.671 6.298 21.514 -1.9573 -2.0238 1.5522 +27969TIP3 OH239298 8.316 9.800 2.811 -0.2730 -0.7238 0.1687 +27969TIP3 H139299 8.321 9.829 2.902 1.3201 0.5450 -0.2806 +27969TIP3 H239300 8.404 9.770 2.789 0.0483 1.2250 -1.5959 +27970TIP3 OH239301 4.838 8.948 22.595 0.6096 0.6933 0.8567 +27970TIP3 H139302 4.922 8.977 22.630 0.4517 1.2634 0.7773 +27970TIP3 H239303 4.807 9.022 22.542 0.2107 0.3652 0.6245 +27971TIP3 OH239304 3.966 5.953 21.053 0.3761 -0.0765 -0.2434 +27971TIP3 H139305 3.875 5.970 21.030 0.1603 -1.2850 -0.3749 +27971TIP3 H239306 4.013 6.030 21.023 -0.4450 0.0670 -1.2215 +27972TIP3 OH239307 7.757 0.074 2.145 -0.2647 -0.3892 0.4968 +27972TIP3 H139308 7.694 0.133 2.102 -0.6624 -0.9486 0.3051 +27972TIP3 H239309 7.812 0.041 2.073 -1.5087 -2.0397 0.2399 +27973TIP3 OH239310 8.331 7.097 3.081 0.6667 -0.1245 -0.0563 +27973TIP3 H139311 8.316 7.130 3.170 -1.3298 -1.6911 0.2672 +27973TIP3 H239312 8.292 7.163 3.024 0.3193 0.0252 0.3455 +27974TIP3 OH239313 6.071 5.430 0.160 -0.1007 0.4391 -0.0899 +27974TIP3 H139314 6.063 5.389 0.074 1.9271 0.6140 -0.3964 +27974TIP3 H239315 6.083 5.356 0.221 0.5764 0.4156 -0.2467 +27975TIP3 OH239316 4.942 5.798 19.814 0.2292 0.1869 -0.0040 +27975TIP3 H139317 4.898 5.840 19.888 -2.5050 -0.8050 -0.9672 +27975TIP3 H239318 4.944 5.705 19.836 -0.1798 -0.0572 -0.9661 +27976TIP3 OH239319 0.672 8.235 20.027 -0.3428 -0.1581 -0.5571 +27976TIP3 H139320 0.665 8.302 19.959 -0.5625 -0.1923 -0.5661 +27976TIP3 H239321 0.748 8.262 20.079 -1.5925 1.2205 0.6697 +27977TIP3 OH239322 9.926 6.733 21.151 -0.1295 0.2217 0.2313 +27977TIP3 H139323 9.912 6.754 21.243 0.4313 1.2015 0.1099 +27977TIP3 H239324 10.019 6.747 21.137 -0.2899 0.5281 -0.5919 +27978TIP3 OH239325 4.790 7.532 20.408 0.0080 -0.0888 -0.4618 +27978TIP3 H139326 4.701 7.560 20.426 -0.7326 -2.4583 -0.1241 +27978TIP3 H239327 4.790 7.509 20.315 0.8255 1.6630 -0.9375 +27979TIP3 OH239328 9.542 4.345 1.792 0.4974 0.5955 -0.9338 +27979TIP3 H139329 9.472 4.291 1.827 -1.1519 2.3930 -1.2847 +27979TIP3 H239330 9.598 4.284 1.744 0.6342 -1.2827 1.4370 +27980TIP3 OH239331 5.455 0.276 21.465 0.4434 -0.3015 0.1537 +27980TIP3 H139332 5.389 0.324 21.514 0.0938 0.5966 -1.1258 +27980TIP3 H239333 5.456 0.189 21.504 -0.3816 0.1419 1.2036 +27981TIP3 OH239334 3.395 4.477 3.721 0.0166 0.0404 -0.2912 +27981TIP3 H139335 3.322 4.456 3.662 -0.2622 -0.2351 0.1468 +27981TIP3 H239336 3.453 4.401 3.716 -0.2570 -0.2025 0.1671 +27982TIP3 OH239337 0.893 7.593 3.391 -0.2386 -0.0900 0.0284 +27982TIP3 H139338 0.858 7.542 3.463 0.7012 0.1202 0.6464 +27982TIP3 H239339 0.865 7.546 3.312 -1.4252 -0.2162 0.5159 +27983TIP3 OH239340 5.659 5.796 19.096 0.7698 -0.2100 -0.3136 +27983TIP3 H139341 5.738 5.747 19.120 0.5816 -1.1404 -1.4534 +27983TIP3 H239342 5.691 5.875 19.053 1.0909 1.0883 2.1790 +27984TIP3 OH239343 7.667 3.983 23.376 -0.5604 0.2916 -0.1594 +27984TIP3 H139344 7.701 3.911 23.430 -0.8979 -3.6595 -4.5715 +27984TIP3 H239345 7.572 3.978 23.387 -0.5202 1.1118 0.6423 +27985TIP3 OH239346 10.996 5.370 23.291 -0.3051 -0.4591 -0.1134 +27985TIP3 H139347 10.997 5.275 23.301 0.7621 -0.5022 -0.5514 +27985TIP3 H239348 11.061 5.388 23.223 -0.7972 0.5566 -0.3369 +27986TIP3 OH239349 1.639 11.533 4.535 0.1563 -0.0069 -0.0674 +27986TIP3 H139350 1.596 11.447 4.535 0.4382 -0.1511 -0.2683 +27986TIP3 H239351 1.729 11.514 4.563 0.1081 0.2798 0.2833 +27987TIP3 OH239352 7.978 11.055 19.591 0.7685 -0.0598 -0.2082 +27987TIP3 H139353 7.999 11.138 19.634 2.0890 -1.6702 2.5432 +27987TIP3 H239354 8.059 11.028 19.548 -0.1498 0.8373 -2.6373 +27988TIP3 OH239355 11.159 10.455 1.799 -0.6522 -0.5500 0.1358 +27988TIP3 H139356 11.172 10.380 1.857 0.9045 1.0026 1.9322 +27988TIP3 H239357 11.242 10.464 1.753 -0.6449 0.3285 0.2983 +27989TIP3 OH239358 10.840 0.527 22.492 0.0473 0.4234 -0.3097 +27989TIP3 H139359 10.908 0.594 22.488 0.3192 0.1875 0.2363 +27989TIP3 H239360 10.837 0.501 22.585 -2.5009 2.1858 0.1830 +27990TIP3 OH239361 8.911 1.224 23.487 0.8567 -0.3857 0.3854 +27990TIP3 H139362 8.965 1.190 23.416 0.8556 1.5092 -0.5802 +27990TIP3 H239363 8.966 1.290 23.530 0.3783 -0.5731 1.3126 +27991TIP3 OH239364 1.100 2.638 0.731 0.1500 -0.0266 -0.4207 +27991TIP3 H139365 1.106 2.600 0.819 -1.3628 0.8029 0.0867 +27991TIP3 H239366 1.147 2.577 0.675 0.8099 -0.7788 0.9024 +27992TIP3 OH239367 8.718 3.950 2.706 0.5610 -0.7071 -0.1778 +27992TIP3 H139368 8.800 3.994 2.730 0.7719 0.3740 -2.5919 +27992TIP3 H239369 8.746 3.871 2.660 0.2810 -0.2382 -1.1745 +27993TIP3 OH239370 10.755 2.932 0.367 0.1008 0.1640 0.0917 +27993TIP3 H139371 10.733 2.928 0.460 -0.6247 -1.6371 -0.1155 +27993TIP3 H239372 10.708 2.858 0.328 0.3020 0.9420 -1.7328 +27994TIP3 OH239373 2.297 3.394 1.274 -0.0881 -0.3706 -0.0490 +27994TIP3 H139374 2.334 3.306 1.280 -0.3481 -0.4665 0.1504 +27994TIP3 H239375 2.284 3.408 1.180 -1.4237 -1.1242 0.0013 +27995TIP3 OH239376 2.816 5.102 22.116 0.6574 0.4772 0.0022 +27995TIP3 H139377 2.872 5.027 22.139 -0.3712 -0.3506 -0.1236 +27995TIP3 H239378 2.841 5.170 22.178 0.1926 -0.6435 1.4767 +27996TIP3 OH239379 8.956 2.204 0.859 0.0239 -0.2065 -0.4636 +27996TIP3 H139380 8.973 2.197 0.765 -1.0487 0.8101 -0.7582 +27996TIP3 H239381 9.027 2.260 0.892 -0.9603 1.5022 -1.1374 +27997TIP3 OH239382 9.927 9.703 20.690 0.8360 0.5584 -0.0979 +27997TIP3 H139383 9.837 9.731 20.707 -0.5368 -3.9053 1.5484 +27997TIP3 H239384 9.925 9.668 20.601 1.0603 0.7579 -0.1826 +27998TIP3 OH239385 9.879 8.431 1.582 -0.0238 0.0695 0.2990 +27998TIP3 H139386 9.791 8.393 1.585 0.0117 -0.2744 -1.6182 +27998TIP3 H239387 9.937 8.356 1.569 0.3794 0.4612 -0.1886 +27999TIP3 OH239388 0.137 9.187 23.044 0.0924 0.2651 0.1782 +27999TIP3 H139389 0.145 9.230 22.959 3.3188 -1.8942 -0.7598 +27999TIP3 H239390 0.200 9.234 23.100 1.4655 -1.2353 -0.0352 +28000TIP3 OH239391 4.995 7.008 2.462 -0.8326 1.0601 -0.2059 +28000TIP3 H139392 5.054 6.968 2.398 -0.1944 0.9718 0.4276 +28000TIP3 H239393 5.053 7.044 2.530 -1.5288 0.4062 0.7593 +28001TIP3 OH239394 3.488 5.690 21.278 0.5787 0.1756 -0.0973 +28001TIP3 H139395 3.406 5.724 21.313 0.4566 -1.6409 1.5728 +28001TIP3 H239396 3.555 5.729 21.333 0.8718 1.5066 -1.3383 +28002TIP3 OH239397 9.890 10.756 0.186 0.6778 -0.2384 -0.1830 +28002TIP3 H139398 9.880 10.850 0.168 -0.0130 -0.0083 1.3032 +28002TIP3 H239399 9.961 10.729 0.129 0.5287 1.0707 -1.0479 +28003TIP3 OH239400 7.158 7.627 21.350 -0.5255 0.0143 -0.2070 +28003TIP3 H139401 7.174 7.692 21.419 0.2957 -2.6853 2.3437 +28003TIP3 H239402 7.242 7.621 21.303 -0.9749 1.5808 -1.3096 +28004TIP3 OH239403 2.045 2.143 20.225 -0.3698 -0.2104 -0.1966 +28004TIP3 H139404 2.017 2.100 20.306 0.3315 0.4710 0.4202 +28004TIP3 H239405 2.103 2.080 20.183 0.4115 -0.0078 0.5540 +28005TIP3 OH239406 9.983 5.791 1.181 0.5578 0.1629 -0.3886 +28005TIP3 H139407 9.977 5.886 1.171 -0.5292 0.2463 0.7158 +28005TIP3 H239408 9.976 5.777 1.276 1.6744 -0.9706 -0.4471 +28006TIP3 OH239409 2.921 3.690 19.263 -0.2302 0.1970 0.0617 +28006TIP3 H139410 2.921 3.610 19.211 0.8811 0.8499 -0.9922 +28006TIP3 H239411 2.988 3.745 19.222 0.8158 0.6822 2.3033 +28007TIP3 OH239412 2.501 4.417 23.062 0.2829 -0.0328 0.8762 +28007TIP3 H139413 2.590 4.425 23.026 -1.0731 0.4792 -2.7816 +28007TIP3 H239414 2.477 4.506 23.086 -0.3976 0.5064 -1.5150 +28008TIP3 OH239415 1.404 6.856 23.113 0.1083 0.4545 0.3646 +28008TIP3 H139416 1.419 6.929 23.174 0.8316 0.6294 -0.0108 +28008TIP3 H239417 1.331 6.885 23.058 1.3475 1.5529 -0.7591 +28009TIP3 OH239418 1.257 0.760 3.980 0.4149 0.1247 -0.0448 +28009TIP3 H139419 1.339 0.781 4.025 1.9561 -0.8631 -2.2380 +28009TIP3 H239420 1.270 0.673 3.943 -1.6283 -0.0553 -0.4977 +28010TIP3 OH239421 0.649 5.687 23.542 -0.2950 0.0736 -0.0944 +28010TIP3 H139422 0.718 5.748 23.567 -0.9395 1.9358 -2.4809 +28010TIP3 H239423 0.689 5.634 23.472 -0.1891 -1.3878 1.0144 +28011TIP3 OH239424 8.892 9.512 1.787 -0.2502 -0.5641 -0.1648 +28011TIP3 H139425 8.954 9.460 1.839 -0.4740 -1.5117 -0.8121 +28011TIP3 H239426 8.821 9.533 1.848 0.1589 -0.4530 0.2777 +28012TIP3 OH239427 11.142 1.208 21.903 -0.1371 0.5678 -0.5811 +28012TIP3 H139428 11.097 1.141 21.851 -0.9208 0.2274 0.4937 +28012TIP3 H239429 11.193 1.258 21.840 -1.6397 0.6375 -1.7960 +28013TIP3 OH239430 4.938 6.378 0.338 -0.1639 -0.0707 0.7246 +28013TIP3 H139431 4.988 6.297 0.334 1.1755 0.7536 -2.5532 +28013TIP3 H239432 4.846 6.350 0.338 0.2698 -1.5718 0.4537 +28014TIP3 OH239433 6.324 9.545 1.002 -0.4065 0.4966 0.3351 +28014TIP3 H139434 6.238 9.566 1.037 -0.2662 -1.0177 1.7312 +28014TIP3 H239435 6.352 9.624 0.957 -1.8392 1.5529 1.2185 +28015TIP3 OH239436 10.400 10.613 20.369 0.2726 -0.2112 -0.1077 +28015TIP3 H139437 10.375 10.693 20.324 -0.3406 0.9380 2.1425 +28015TIP3 H239438 10.459 10.641 20.439 2.5413 -2.1125 -1.1048 +28016TIP3 OH239439 10.008 0.546 22.616 0.1424 0.3084 -0.3104 +28016TIP3 H139440 10.088 0.554 22.564 -0.3962 -1.0995 -1.4017 +28016TIP3 H239441 10.023 0.603 22.691 1.5220 1.2968 -1.2823 +28017TIP3 OH239442 0.048 9.086 19.855 -0.5319 0.3737 -0.0055 +28017TIP3 H139443 0.047 9.162 19.798 -1.9577 0.4615 0.0947 +28017TIP3 H239444 0.011 9.016 19.802 -0.9162 0.2034 0.4765 +28018TIP3 OH239445 6.089 0.072 3.376 1.0658 0.5100 -0.0246 +28018TIP3 H139446 6.079 0.050 3.469 2.2670 -1.3088 -0.2657 +28018TIP3 H239447 5.999 0.078 3.344 0.6372 0.4106 1.0902 +28019TIP3 OH239448 10.106 5.785 20.955 0.5226 0.2224 -0.0438 +28019TIP3 H139449 10.116 5.775 21.049 0.6923 1.2028 0.0512 +28019TIP3 H239450 10.172 5.727 20.917 0.5859 -0.0258 0.4370 +28020TIP3 OH239451 0.450 7.301 20.427 -0.4514 0.1129 0.0671 +28020TIP3 H139452 0.510 7.267 20.494 -1.2842 0.4146 0.9905 +28020TIP3 H239453 0.383 7.233 20.418 -0.6929 0.3568 0.0090 +28021TIP3 OH239454 7.835 1.386 0.750 -0.1117 -0.4923 -0.0689 +28021TIP3 H139455 7.890 1.314 0.779 0.1239 -0.4685 -0.4472 +28021TIP3 H239456 7.851 1.456 0.813 1.2711 -0.0351 -0.8927 +28022TIP3 OH239457 10.517 7.165 22.596 -0.6521 -0.6310 0.8866 +28022TIP3 H139458 10.470 7.244 22.569 -2.8062 -1.1842 2.7689 +28022TIP3 H239459 10.609 7.182 22.573 -1.2006 2.0318 0.4497 +28023TIP3 OH239460 8.967 5.075 2.025 -0.3335 0.3961 -0.3959 +28023TIP3 H139461 9.062 5.084 2.012 0.1283 0.1558 2.2225 +28023TIP3 H239462 8.951 4.981 2.022 -0.4869 0.4340 -0.7906 +28024TIP3 OH239463 5.391 7.326 23.020 0.3430 0.6824 -0.6726 +28024TIP3 H139464 5.381 7.241 23.063 1.6613 0.9562 0.2150 +28024TIP3 H239465 5.403 7.388 23.091 0.0700 1.5179 -1.3469 +28025TIP3 OH239466 6.153 2.624 2.088 -0.3513 0.4022 0.6337 +28025TIP3 H139467 6.182 2.715 2.077 1.2434 0.0583 1.6585 +28025TIP3 H239468 6.198 2.594 2.168 -0.3058 -1.4871 -0.0458 +28026TIP3 OH239469 5.078 5.421 21.303 -0.4832 0.3823 0.2423 +28026TIP3 H139470 5.173 5.431 21.288 -0.1817 -2.4894 -0.3982 +28026TIP3 H239471 5.038 5.446 21.220 0.0630 -1.7604 -0.7319 +28027TIP3 OH239472 6.361 7.541 0.959 0.6307 -0.1936 -0.5905 +28027TIP3 H139473 6.281 7.504 0.921 0.8259 -0.3242 -0.8790 +28027TIP3 H239474 6.384 7.480 1.030 -0.4418 0.7354 0.5899 +28028TIP3 OH239475 10.789 8.333 20.992 -0.0090 -0.4325 0.0888 +28028TIP3 H139476 10.868 8.297 20.952 0.0140 1.3846 -1.6426 +28028TIP3 H239477 10.717 8.289 20.947 -0.0005 -0.3577 0.0038 +28029TIP3 OH239478 2.914 4.052 2.392 -0.0291 -0.0174 0.1890 +28029TIP3 H139479 2.942 4.128 2.442 1.4251 -1.4831 1.7227 +28029TIP3 H239480 2.993 4.019 2.350 -0.8638 0.0011 -1.4696 +28030TIP3 OH239481 4.402 7.219 23.152 -0.6487 -0.0696 0.8538 +28030TIP3 H139482 4.340 7.281 23.113 0.1047 1.7861 2.4006 +28030TIP3 H239483 4.487 7.243 23.115 -0.6640 -2.1330 -0.7128 +28031TIP3 OH239484 0.406 8.991 2.876 0.1407 0.6764 -0.1026 +28031TIP3 H139485 0.364 9.066 2.917 -0.2556 -0.4284 1.6185 +28031TIP3 H239486 0.334 8.931 2.855 0.4710 0.6416 -1.2079 +28032TIP3 OH239487 10.702 7.567 21.140 -0.7481 0.3958 0.2221 +28032TIP3 H139488 10.679 7.598 21.228 -0.9922 0.5396 0.1072 +28032TIP3 H239489 10.686 7.473 21.143 -1.7708 0.5458 0.0198 +28033TIP3 OH239490 1.972 4.658 2.187 0.0065 0.2089 -0.1381 +28033TIP3 H139491 1.933 4.674 2.274 -0.3862 -2.3169 0.2482 +28033TIP3 H239492 1.896 4.645 2.130 0.2753 1.2276 -0.7447 +28034TIP3 OH239493 8.683 2.054 21.658 0.2648 0.3192 -0.0959 +28034TIP3 H139494 8.647 1.966 21.648 0.1191 0.4248 -0.5245 +28034TIP3 H239495 8.649 2.084 21.743 -2.0004 1.0328 -1.1725 +28035TIP3 OH239496 1.441 6.165 23.097 -0.1124 0.0378 -0.1389 +28035TIP3 H139497 1.347 6.162 23.079 -1.1004 -1.6691 4.1469 +28035TIP3 H239498 1.454 6.247 23.144 0.8130 0.6786 -1.4369 +28036TIP3 OH239499 8.648 3.196 0.253 -0.4770 -0.1209 -0.3542 +28036TIP3 H139500 8.588 3.129 0.219 -2.0729 1.7108 -1.3011 +28036TIP3 H239501 8.591 3.266 0.285 1.0749 0.0599 2.3974 +28037TIP3 OH239502 5.590 6.929 2.664 -0.2291 0.3175 -0.4399 +28037TIP3 H139503 5.633 6.985 2.729 -2.5933 1.4993 0.2112 +28037TIP3 H239504 5.646 6.934 2.587 2.6012 -1.0166 1.3760 +28038TIP3 OH239505 6.975 8.263 0.076 0.7162 -0.0177 -0.1409 +28038TIP3 H139506 6.955 8.318 0.001 1.7752 0.2248 -0.2602 +28038TIP3 H239507 6.923 8.301 0.148 -0.9325 -0.7483 -0.9018 +28039TIP3 OH239508 5.841 3.578 2.613 -0.3108 -0.5698 -0.3483 +28039TIP3 H139509 5.818 3.616 2.528 -0.5949 0.6695 0.2613 +28039TIP3 H239510 5.928 3.613 2.631 -0.5721 -0.2010 0.2166 +28040TIP3 OH239511 2.576 8.124 2.492 -0.9197 0.2232 0.5201 +28040TIP3 H139512 2.615 8.209 2.513 1.6737 -0.9075 0.6743 +28040TIP3 H239513 2.487 8.129 2.527 -0.1683 2.1461 2.3775 +28041TIP3 OH239514 2.135 3.423 22.246 0.5548 0.2755 0.0079 +28041TIP3 H139515 2.073 3.369 22.197 0.5774 1.0349 -0.8971 +28041TIP3 H239516 2.165 3.366 22.317 0.0304 -0.6465 -0.4791 +28042TIP3 OH239517 9.951 6.651 1.480 -0.2892 -0.0365 0.3511 +28042TIP3 H139518 9.975 6.592 1.409 -2.3435 -1.5827 0.8452 +28042TIP3 H239519 9.868 6.691 1.451 -1.6360 -1.3447 2.1410 +28043TIP3 OH239520 0.279 9.109 20.011 -0.0556 -0.0146 0.2180 +28043TIP3 H139521 0.208 9.128 19.950 -0.3696 -2.1402 -0.1325 +28043TIP3 H239522 0.238 9.065 20.085 0.7779 -0.4921 0.4127 +28044TIP3 OH239523 10.549 5.691 19.367 0.5676 0.1006 0.2104 +28044TIP3 H139524 10.518 5.761 19.310 0.0297 0.7198 1.2278 +28044TIP3 H239525 10.563 5.616 19.309 -2.6036 -0.1606 -0.3969 +28045TIP3 OH239526 3.532 2.765 23.422 -0.6928 0.2161 0.0058 +28045TIP3 H139527 3.531 2.688 23.365 -2.0463 0.4326 -0.2892 +28045TIP3 H239528 3.584 2.737 23.498 1.4392 0.0313 -1.4225 +28046TIP3 OH239529 5.734 7.592 1.160 -0.0527 -0.1084 0.2164 +28046TIP3 H139530 5.790 7.658 1.200 2.2240 -3.0075 2.2205 +28046TIP3 H239531 5.756 7.511 1.206 -4.0129 -1.9822 -0.7903 +28047TIP3 OH239532 5.033 2.191 2.906 0.1865 -0.5888 0.3724 +28047TIP3 H139533 5.030 2.224 2.996 -0.8707 -0.0344 0.1469 +28047TIP3 H239534 5.108 2.236 2.867 -0.9186 1.2296 0.2259 +28048TIP3 OH239535 5.084 6.575 23.147 0.2253 0.2390 -0.0059 +28048TIP3 H139536 5.113 6.515 23.216 -1.7527 -1.5413 -0.5971 +28048TIP3 H239537 5.139 6.652 23.157 0.1333 0.0084 3.4673 +28049TIP3 OH239538 7.682 6.645 0.806 -0.3170 0.3248 0.1056 +28049TIP3 H139539 7.605 6.598 0.837 0.7602 -1.2566 0.4851 +28049TIP3 H239540 7.652 6.692 0.729 -2.0959 1.2267 1.2747 +28050TIP3 OH239541 5.158 1.915 20.829 0.2761 -0.2044 -0.2347 +28050TIP3 H139542 5.186 1.994 20.784 -0.6047 -0.6022 -1.5512 +28050TIP3 H239543 5.076 1.940 20.872 1.0482 0.1388 1.1107 +28051TIP3 OH239544 0.415 1.426 2.579 -0.3751 0.2212 -0.0042 +28051TIP3 H139545 0.368 1.435 2.496 -0.9430 0.7804 0.3738 +28051TIP3 H239546 0.434 1.516 2.606 0.7776 0.0109 -0.0714 +28052TIP3 OH239547 6.733 4.576 20.992 -0.3165 -0.5603 -0.3068 +28052TIP3 H139548 6.676 4.626 20.934 -1.8507 -0.8685 0.8727 +28052TIP3 H239549 6.751 4.495 20.944 0.2071 0.0832 -1.2239 +28053TIP3 OH239550 1.858 9.559 0.164 -0.0159 -0.2495 -0.0600 +28053TIP3 H139551 1.776 9.605 0.144 0.7108 0.0029 -2.9931 +28053TIP3 H239552 1.849 9.475 0.119 0.9021 -0.6540 0.4977 +28054TIP3 OH239553 1.682 1.733 2.325 0.3210 -0.2624 0.1661 +28054TIP3 H139554 1.728 1.653 2.347 -0.6490 -0.7430 0.5019 +28054TIP3 H239555 1.626 1.709 2.251 -1.3918 -0.4265 1.4597 +28055TIP3 OH239556 0.822 5.920 19.969 -0.2183 0.0949 -0.3131 +28055TIP3 H139557 0.903 5.916 20.021 -0.7774 -0.6778 0.5252 +28055TIP3 H239558 0.758 5.961 20.027 -0.4309 0.7404 -0.9912 +28056TIP3 OH239559 11.555 1.830 3.023 -0.0977 -0.0256 0.3547 +28056TIP3 H139560 11.584 1.829 2.932 -0.2937 0.0679 0.2906 +28056TIP3 H239561 11.463 1.805 3.020 -0.2325 0.4410 0.4780 +28057TIP3 OH239562 6.386 5.900 20.366 0.1048 -0.5054 -0.9463 +28057TIP3 H139563 6.477 5.901 20.396 -0.2074 1.0636 0.1102 +28057TIP3 H239564 6.343 5.837 20.424 -0.3678 2.0706 1.7639 +28058TIP3 OH239565 7.200 3.968 22.829 0.4424 -0.0226 -0.0933 +28058TIP3 H139566 7.244 4.042 22.871 0.1647 0.8761 -1.3404 +28058TIP3 H239567 7.212 3.895 22.890 1.8034 0.7312 0.5780 +28059TIP3 OH239568 6.175 8.307 0.070 0.6999 0.3079 -0.3910 +28059TIP3 H139569 6.201 8.324 -0.021 -0.0616 -0.1520 -0.7051 +28059TIP3 H239570 6.217 8.377 0.120 0.3381 1.1565 -1.2314 +28060TIP3 OH239571 1.272 6.463 20.548 0.5708 0.0582 0.0921 +28060TIP3 H139572 1.287 6.556 20.535 2.6576 -0.1374 0.6211 +28060TIP3 H239573 1.184 6.447 20.516 0.0709 2.2537 0.2494 +28061TIP3 OH239574 9.009 10.725 0.460 0.5482 0.7653 -0.2086 +28061TIP3 H139575 9.036 10.785 0.391 -0.2190 0.5257 -0.7348 +28061TIP3 H239576 8.948 10.665 0.417 -1.6394 1.9089 1.1015 +28062TIP3 OH239577 5.648 10.103 1.996 -0.1339 -0.0451 -0.0890 +28062TIP3 H139578 5.677 10.172 1.937 -1.5056 1.8903 1.3441 +28062TIP3 H239579 5.553 10.111 1.997 -0.1355 0.9877 3.3668 +28063TIP3 OH239580 6.607 7.736 3.422 0.0924 -0.3092 0.1722 +28063TIP3 H139581 6.628 7.797 3.492 -1.5373 -0.1326 0.5592 +28063TIP3 H239582 6.558 7.665 3.465 -1.0890 -0.1098 -0.7745 +28064TIP3 OH239583 6.038 3.315 2.421 -0.1222 0.4396 0.1874 +28064TIP3 H139584 5.943 3.329 2.412 -0.1056 -0.1985 -1.2970 +28064TIP3 H239585 6.077 3.399 2.398 -0.2773 0.1662 -1.1498 +28065TIP3 OH239586 9.056 6.127 21.165 0.3586 -0.6369 -0.2378 +28065TIP3 H139587 9.083 6.195 21.227 0.3461 -0.1275 -0.7823 +28065TIP3 H239588 8.963 6.144 21.150 0.4306 -0.5763 -0.6208 +28066TIP3 OH239589 5.541 9.785 22.338 -0.0027 -0.5174 -0.3303 +28066TIP3 H139590 5.469 9.752 22.392 -0.4683 -0.9736 -1.1986 +28066TIP3 H239591 5.589 9.844 22.396 -0.1305 -1.4405 0.7591 +28067TIP3 OH239592 4.638 11.581 21.813 -0.3749 -0.5505 0.4183 +28067TIP3 H139593 4.580 11.543 21.880 -3.5311 0.3553 -1.5579 +28067TIP3 H239594 4.666 11.664 21.850 -3.2037 0.5924 0.2269 +28068TIP3 OH239595 2.504 9.266 23.046 0.4313 -0.4942 0.5760 +28068TIP3 H139596 2.442 9.219 23.101 -1.1717 0.6059 -0.2000 +28068TIP3 H239597 2.529 9.203 22.979 -0.1129 -0.8499 0.6994 +28069TIP3 OH239598 9.961 3.338 0.145 0.2050 0.0962 -0.5594 +28069TIP3 H139599 9.940 3.283 0.221 0.3031 -0.6336 -1.0431 +28069TIP3 H239600 9.894 3.407 0.146 -0.2004 -0.2909 -0.1884 +28070TIP3 OH239601 4.548 1.633 20.558 -0.0141 -0.1972 -0.4579 +28070TIP3 H139602 4.563 1.705 20.620 0.3366 0.5846 -1.4394 +28070TIP3 H239603 4.536 1.675 20.474 0.2287 -1.2996 -1.0632 +28071TIP3 OH239604 10.211 2.913 1.710 0.3163 0.2465 -0.0209 +28071TIP3 H139605 10.189 2.951 1.625 -2.1387 0.0030 0.4324 +28071TIP3 H239606 10.154 2.837 1.719 0.8194 0.0075 1.6791 +28072TIP3 OH239607 8.722 6.745 23.053 0.0433 -0.0327 0.5463 +28072TIP3 H139608 8.645 6.746 23.111 -2.0179 3.4522 -1.8518 +28072TIP3 H239609 8.777 6.816 23.086 0.8083 -0.5879 0.4860 +28073TIP3 OH239610 9.685 9.621 1.525 -0.6694 0.0636 0.0078 +28073TIP3 H139611 9.593 9.631 1.549 -0.3941 0.8222 0.7806 +28073TIP3 H239612 9.720 9.559 1.589 -0.1659 1.3533 1.0269 +28074TIP3 OH239613 3.369 8.313 2.622 -0.2296 -0.3903 -0.2078 +28074TIP3 H139614 3.290 8.321 2.675 -0.7647 -0.1237 -1.0314 +28074TIP3 H239615 3.380 8.399 2.582 -0.5070 -0.9116 -1.4491 +28075TIP3 OH239616 5.862 7.467 2.988 -0.1428 0.4799 -0.2289 +28075TIP3 H139617 5.776 7.471 2.947 -0.0398 -1.7874 -0.8105 +28075TIP3 H239618 5.846 7.433 3.076 0.2300 -1.3426 -0.8228 +28076TIP3 OH239619 9.247 7.950 21.371 -0.1829 0.2857 -0.0181 +28076TIP3 H139620 9.230 7.952 21.277 2.0352 -0.1927 -0.4710 +28076TIP3 H239621 9.164 7.923 21.409 -1.2605 0.9112 -1.7767 +28077TIP3 OH239622 3.309 0.036 20.800 -0.3327 0.1064 0.1592 +28077TIP3 H139623 3.231 -0.001 20.760 1.1455 -0.7584 -2.1849 +28077TIP3 H239624 3.336 -0.029 20.865 -0.5624 -0.4852 -0.3259 +28078TIP3 OH239625 7.888 4.246 2.188 -0.0954 0.7546 -0.3506 +28078TIP3 H139626 7.807 4.288 2.216 -0.3484 -0.8374 1.5192 +28078TIP3 H239627 7.953 4.316 2.187 -1.0847 1.6917 -0.0343 +28079TIP3 OH239628 1.738 1.259 2.587 0.1918 -0.2089 -0.4403 +28079TIP3 H139629 1.676 1.187 2.581 0.2395 -0.6228 2.4645 +28079TIP3 H239630 1.685 1.333 2.617 0.3631 0.6758 -2.2220 +28080TIP3 OH239631 10.427 1.118 21.580 -0.1238 0.0838 -0.3152 +28080TIP3 H139632 10.388 1.047 21.630 1.4424 -1.7287 -1.4970 +28080TIP3 H239633 10.376 1.195 21.602 -2.3131 -1.5331 0.5504 +28081TIP3 OH239634 2.090 5.032 19.846 0.1704 0.3168 0.3888 +28081TIP3 H139635 2.123 5.050 19.934 0.9302 -1.7627 0.5748 +28081TIP3 H239636 2.021 5.098 19.832 2.4211 3.0219 1.0781 +28082TIP3 OH239637 3.825 9.219 21.618 0.0343 0.6161 0.0189 +28082TIP3 H139638 3.769 9.171 21.558 -3.4456 1.4969 2.2599 +28082TIP3 H239639 3.837 9.160 21.692 0.9828 0.9731 0.1733 +28083TIP3 OH239640 4.502 11.423 20.667 -0.1663 0.8142 0.3194 +28083TIP3 H139641 4.480 11.384 20.582 0.7619 -2.2089 1.3452 +28083TIP3 H239642 4.446 11.377 20.729 1.6653 0.3754 1.7335 +28084TIP3 OH239643 5.427 8.502 21.235 0.1140 -0.5975 -0.3569 +28084TIP3 H139644 5.366 8.443 21.192 -2.4335 -0.2007 2.4085 +28084TIP3 H239645 5.457 8.455 21.313 0.7825 0.4613 0.0559 +28085TIP3 OH239646 8.078 4.813 19.725 0.3826 0.0812 -0.7472 +28085TIP3 H139647 8.048 4.869 19.653 0.5602 -1.1742 -1.8266 +28085TIP3 H239648 8.148 4.760 19.687 -0.0438 -1.1596 0.1151 +28086TIP3 OH239649 10.982 3.110 20.449 0.1039 0.2684 0.6050 +28086TIP3 H139650 11.004 3.127 20.358 0.5435 -2.1416 0.2014 +28086TIP3 H239651 10.909 3.170 20.467 0.6668 1.5223 -0.9729 +28087TIP3 OH239652 1.839 8.309 2.596 -0.2078 0.8013 -0.3923 +28087TIP3 H139653 1.799 8.312 2.683 2.0063 2.4800 0.6638 +28087TIP3 H239654 1.810 8.390 2.554 -1.4264 -0.0933 -1.3573 +28088TIP3 OH239655 5.481 4.703 22.113 -0.0418 0.1289 -0.1589 +28088TIP3 H139656 5.413 4.767 22.133 -1.9417 -1.5580 -0.9104 +28088TIP3 H239657 5.511 4.672 22.199 0.1598 1.2419 0.1869 +28089TIP3 OH239658 0.897 2.580 4.200 -0.1559 0.2494 -0.0168 +28089TIP3 H139659 0.974 2.633 4.181 -0.4003 -0.1964 -2.6913 +28089TIP3 H239660 0.927 2.515 4.263 1.4187 0.6352 -0.3263 +28090TIP3 OH239661 7.005 3.338 2.645 -0.1760 0.4483 0.5766 +28090TIP3 H139662 7.033 3.408 2.585 1.9387 -0.5647 0.3128 +28090TIP3 H239663 6.951 3.281 2.591 -0.4712 0.9453 0.3364 +28091TIP3 OH239664 4.149 1.860 1.701 0.0799 0.3395 0.0176 +28091TIP3 H139665 4.203 1.905 1.635 0.4012 -0.4430 -0.2615 +28091TIP3 H239666 4.060 1.889 1.682 0.3478 1.4052 0.2897 +28092TIP3 OH239667 3.158 5.360 18.883 -0.1366 -0.1821 0.3902 +28092TIP3 H139668 3.207 5.285 18.916 -0.8248 -1.5368 -1.4599 +28092TIP3 H239669 3.184 5.368 18.791 0.4907 2.3857 0.6987 +28093TIP3 OH239670 5.296 7.390 3.063 -0.1273 0.1877 0.1511 +28093TIP3 H139671 5.376 7.441 3.066 0.0623 -0.0799 -0.2410 +28093TIP3 H239672 5.285 7.357 3.153 -0.9388 1.9356 0.7239 +28094TIP3 OH239673 10.260 9.349 1.116 0.1148 -0.0675 0.3060 +28094TIP3 H139674 10.318 9.284 1.076 0.9773 0.3179 0.8875 +28094TIP3 H239675 10.237 9.313 1.201 -0.9874 -0.4736 -0.1405 +28095TIP3 OH239676 2.316 11.465 21.922 -0.4398 -0.1111 -0.0336 +28095TIP3 H139677 2.340 11.543 21.872 -1.1462 0.3824 0.3858 +28095TIP3 H239678 2.283 11.499 22.005 -1.6061 -0.8058 -0.1905 +28096TIP3 OH239679 7.460 9.845 2.553 -0.0039 -0.5955 0.2716 +28096TIP3 H139680 7.364 9.846 2.556 -0.0776 -1.9961 -0.9128 +28096TIP3 H239681 7.485 9.923 2.602 -1.6290 -2.1141 3.8930 +28097TIP3 OH239682 0.933 11.541 23.225 -0.1579 0.4126 -0.1715 +28097TIP3 H139683 0.843 11.568 23.207 -0.1092 1.1492 0.6258 +28097TIP3 H239684 0.988 11.607 23.182 -0.0019 0.2978 -0.1522 +28098TIP3 OH239685 2.172 10.370 0.828 0.2623 0.4752 -0.1268 +28098TIP3 H139686 2.181 10.460 0.795 0.0782 1.0924 1.4467 +28098TIP3 H239687 2.251 10.356 0.880 0.5283 -0.4685 -0.7672 +28099TIP3 OH239688 5.745 7.826 2.665 -0.1454 0.1445 -1.0152 +28099TIP3 H139689 5.655 7.843 2.637 -0.0664 -0.8850 -1.9877 +28099TIP3 H239690 5.753 7.870 2.750 -0.9512 1.8869 -1.8061 +28100TIP3 OH239691 9.439 11.282 2.634 -0.5276 0.3092 0.1042 +28100TIP3 H139692 9.429 11.188 2.616 1.4380 0.1998 -0.7052 +28100TIP3 H239693 9.504 11.285 2.704 -0.6748 1.0706 0.2108 +28101TIP3 OH239694 2.837 9.954 2.699 0.0290 -0.1982 0.6090 +28101TIP3 H139695 2.823 9.860 2.700 -0.9260 -0.0640 0.9648 +28101TIP3 H239696 2.822 9.979 2.607 -0.7956 -0.2551 0.7174 +28102TIP3 OH239697 4.325 3.566 21.039 0.2993 0.3041 -0.4199 +28102TIP3 H139698 4.309 3.601 20.951 -2.4689 -1.4724 -0.7405 +28102TIP3 H239699 4.398 3.505 21.027 1.1673 1.4154 -1.0449 +28103TIP3 OH239700 4.951 1.568 0.124 0.2667 0.2553 -0.5850 +28103TIP3 H139701 5.019 1.573 0.191 -0.0349 -1.1000 -0.1508 +28103TIP3 H239702 4.887 1.634 0.152 0.5378 0.2799 0.0062 +28104TIP3 OH239703 9.811 1.009 2.098 0.2464 0.4313 0.3220 +28104TIP3 H139704 9.857 0.947 2.041 -0.2232 0.6000 -0.2534 +28104TIP3 H239705 9.866 1.087 2.098 0.7095 0.1126 0.8408 +28105TIP3 OH239706 8.440 7.476 20.967 -0.2936 0.1340 0.6383 +28105TIP3 H139707 8.522 7.429 20.951 -0.9228 -0.8609 0.2279 +28105TIP3 H239708 8.390 7.419 21.025 -1.1604 0.1700 -0.0380 +28106TIP3 OH239709 1.876 10.494 20.289 -0.4946 -0.0726 -0.4825 +28106TIP3 H139710 1.882 10.572 20.344 -0.0794 0.0175 -0.6521 +28106TIP3 H239711 1.853 10.424 20.350 0.4660 -0.0709 -0.1047 +28107TIP3 OH239712 0.163 5.123 3.022 0.1995 -0.5933 -0.0519 +28107TIP3 H139713 0.203 5.075 2.949 -0.8407 -0.2027 -0.9082 +28107TIP3 H239714 0.187 5.214 3.006 0.7491 -0.6154 0.6245 +28108TIP3 OH239715 1.131 9.985 23.015 0.2925 0.5006 0.1180 +28108TIP3 H139716 1.053 10.035 23.039 -1.4840 -0.7946 -2.5106 +28108TIP3 H239717 1.171 10.036 22.944 1.0113 0.4036 0.4418 +28109TIP3 OH239718 10.466 1.921 3.384 -0.0659 0.2110 -0.0062 +28109TIP3 H139719 10.555 1.936 3.417 -0.5215 1.4453 0.7563 +28109TIP3 H239720 10.411 1.923 3.462 -1.0054 1.7302 -0.6560 +28110TIP3 OH239721 1.385 0.409 21.334 -0.0266 -0.0923 0.3696 +28110TIP3 H139722 1.372 0.320 21.301 0.1189 -0.4920 1.3486 +28110TIP3 H239723 1.459 0.401 21.395 1.2912 1.0846 -1.0031 +28111TIP3 OH239724 0.713 2.292 22.728 0.3789 -0.0935 -0.0124 +28111TIP3 H139725 0.686 2.300 22.819 -0.5280 -0.2980 -0.2474 +28111TIP3 H239726 0.735 2.199 22.718 2.3969 0.2938 0.4878 +28112TIP3 OH239727 8.548 3.600 20.652 0.1528 -0.0585 -0.1888 +28112TIP3 H139728 8.601 3.678 20.635 0.4915 -0.3391 -0.4570 +28112TIP3 H239729 8.511 3.577 20.567 0.6447 -0.6066 -0.2666 +28113TIP3 OH239730 4.862 7.188 2.649 -0.5097 0.5048 0.4586 +28113TIP3 H139731 4.848 7.116 2.589 -2.4801 1.2069 0.0126 +28113TIP3 H239732 4.956 7.206 2.644 -0.3695 -0.5500 -1.1172 +28114TIP3 OH239733 0.570 1.524 22.873 0.1623 -0.4954 0.3590 +28114TIP3 H139734 0.647 1.492 22.826 -0.4555 -0.9598 -0.3697 +28114TIP3 H239735 0.505 1.455 22.861 0.5089 -1.5077 3.4116 +28115TIP3 OH239736 3.861 1.701 0.970 0.3223 0.3791 0.1069 +28115TIP3 H139737 3.950 1.727 0.946 0.6994 -0.0468 1.0183 +28115TIP3 H239738 3.857 1.607 0.953 0.1465 0.3396 0.3487 +28116TIP3 OH239739 8.150 5.658 1.251 -0.2340 0.3996 0.2024 +28116TIP3 H139740 8.070 5.607 1.240 0.5843 -1.4051 2.0044 +28116TIP3 H239741 8.152 5.716 1.175 -2.2098 -0.9046 -0.9314 +28117TIP3 OH239742 5.834 8.764 1.332 -0.0254 -0.0830 0.2123 +28117TIP3 H139743 5.816 8.822 1.258 1.1441 -0.1204 -0.1180 +28117TIP3 H239744 5.915 8.719 1.308 -0.7452 -1.6275 0.6151 +28118TIP3 OH239745 9.132 1.758 0.933 -0.0884 0.1394 0.0643 +28118TIP3 H139746 9.132 1.752 1.029 -0.5272 1.6060 0.1750 +28118TIP3 H239747 9.040 1.765 0.909 0.0883 1.7585 -0.2827 +28119TIP3 OH239748 7.745 10.975 22.881 0.7745 0.6396 0.0065 +28119TIP3 H139749 7.773 11.006 22.795 -2.2870 -0.3387 -1.4970 +28119TIP3 H239750 7.657 11.011 22.892 1.8137 2.5667 3.8405 +28120TIP3 OH239751 4.851 6.834 21.112 0.5844 0.0145 0.6077 +28120TIP3 H139752 4.771 6.824 21.163 1.0150 0.2732 1.3457 +28120TIP3 H239753 4.827 6.893 21.041 -0.1829 -0.8422 0.1412 +28121TIP3 OH239754 1.050 2.396 20.474 0.3712 -0.0481 0.4745 +28121TIP3 H139755 1.100 2.416 20.554 2.1564 -1.3203 -0.2684 +28121TIP3 H239756 1.082 2.458 20.410 1.2681 -1.0837 -0.0991 +28122TIP3 OH239757 6.315 6.238 23.253 0.2839 -0.3683 -0.2998 +28122TIP3 H139758 6.384 6.215 23.191 1.2472 -0.4917 0.7624 +28122TIP3 H239759 6.351 6.312 23.302 -0.4085 -0.3183 0.1482 +28123TIP3 OH239760 2.527 0.046 3.222 -0.0327 -0.0430 -0.2610 +28123TIP3 H139761 2.556 0.085 3.139 -0.4965 0.5769 -0.1382 +28123TIP3 H239762 2.601 0.061 3.282 1.3054 -2.5452 -1.1239 +28124TIP3 OH239763 1.634 3.617 20.824 0.4916 0.2962 0.4724 +28124TIP3 H139764 1.679 3.573 20.896 0.0167 -0.7460 0.1563 +28124TIP3 H239765 1.541 3.609 20.846 0.3444 -0.0126 -0.2286 +28125TIP3 OH239766 2.633 7.593 18.784 -0.6377 -0.6227 -0.2126 +28125TIP3 H139767 2.611 7.680 18.749 2.2712 0.0324 -0.6770 +28125TIP3 H239768 2.554 7.566 18.831 -2.2319 1.5249 -1.4580 +28126TIP3 OH239769 2.216 9.451 19.581 -0.7949 -0.0563 0.1629 +28126TIP3 H139770 2.196 9.375 19.635 -0.2935 -0.2026 0.1455 +28126TIP3 H239771 2.147 9.514 19.602 -2.1419 -1.0897 -0.9902 +28127TIP3 OH239772 8.233 11.007 21.269 0.1922 -0.3926 0.9307 +28127TIP3 H139773 8.291 10.931 21.265 -0.4610 -0.9731 1.9381 +28127TIP3 H239774 8.200 11.007 21.359 -1.0385 0.1598 0.5007 +28128TIP3 OH239775 11.528 4.208 23.413 0.0406 -0.2763 -0.1637 +28128TIP3 H139776 11.507 4.199 23.320 0.9974 2.0934 -0.6887 +28128TIP3 H239777 11.451 4.249 23.452 0.6596 1.3050 -0.5271 +28129TIP3 OH239778 1.841 8.609 4.067 0.0660 0.2236 -0.3783 +28129TIP3 H139779 1.852 8.702 4.086 -1.8039 0.2367 0.9131 +28129TIP3 H239780 1.923 8.569 4.096 0.1238 1.2208 0.9190 +28130TIP3 OH239781 1.506 10.792 21.061 0.1352 -0.3399 0.3283 +28130TIP3 H139782 1.586 10.773 21.111 0.8449 -1.3830 -1.1429 +28130TIP3 H239783 1.447 10.720 21.082 -0.3412 0.2859 1.2002 +28131TIP3 OH239784 9.117 4.245 4.437 0.4908 0.0483 0.7941 +28131TIP3 H139785 9.089 4.160 4.402 -0.5475 1.0978 -1.0863 +28131TIP3 H239786 9.212 4.238 4.441 0.3788 -1.6232 1.9175 +28132TIP3 OH239787 9.631 1.114 23.046 0.1719 -0.0635 0.1773 +28132TIP3 H139788 9.622 1.167 23.125 1.3441 0.8165 -0.2614 +28132TIP3 H239789 9.555 1.056 23.048 -0.4955 0.8080 1.2882 +28133TIP3 OH239790 8.493 10.235 9.015 -0.2895 -0.0486 0.3008 +28133TIP3 H139791 8.444 10.267 8.939 -0.6834 -1.8597 -0.2495 +28133TIP3 H239792 8.540 10.312 9.047 -0.5990 0.9025 -1.4057 +28134TIP3 OH239793 2.655 8.533 0.801 0.0922 0.2244 -0.7021 +28134TIP3 H139794 2.578 8.525 0.857 -0.5689 2.7408 -1.1519 +28134TIP3 H239795 2.680 8.625 0.808 3.4407 -0.6026 -0.1260 +28135TIP3 OH239796 9.290 10.986 23.365 -0.0718 -0.4902 0.1770 +28135TIP3 H139797 9.281 11.044 23.440 -2.2156 -0.0363 -0.3479 +28135TIP3 H239798 9.204 10.946 23.355 0.1966 -0.6857 -1.8969 +28136TIP3 OH239799 1.082 9.949 0.156 0.1941 -0.0359 -0.2123 +28136TIP3 H139800 1.006 9.891 0.164 0.7885 -0.6777 1.2976 +28136TIP3 H239801 1.134 9.911 0.086 0.3020 -1.0142 0.3890 +28137TIP3 OH239802 1.358 9.192 3.297 -0.8501 -0.1471 -0.1339 +28137TIP3 H139803 1.333 9.200 3.205 1.3588 -2.6108 -1.0702 +28137TIP3 H239804 1.370 9.099 3.311 1.6366 0.3659 1.8621 +28138TIP3 OH239805 6.022 4.404 2.509 -0.3077 -0.4484 0.7127 +28138TIP3 H139806 6.083 4.331 2.516 -0.0941 -0.3418 0.0065 +28138TIP3 H239807 5.936 4.363 2.505 -0.1461 -0.7006 -0.3443 +28139TIP3 OH239808 1.960 7.003 0.663 -0.4046 -0.4056 0.6443 +28139TIP3 H139809 2.015 6.971 0.592 -0.8379 -0.4025 0.3012 +28139TIP3 H239810 1.871 7.002 0.627 -0.7321 -1.1609 1.4513 +28140TIP3 OH239811 7.188 2.941 0.464 -0.1446 0.6892 0.1807 +28140TIP3 H139812 7.097 2.971 0.463 -0.0596 0.9522 0.2849 +28140TIP3 H239813 7.182 2.847 0.446 -0.4672 0.6271 0.5819 +28141TIP3 OH239814 11.381 9.500 21.455 -0.1666 -0.3359 0.7868 +28141TIP3 H139815 11.286 9.515 21.459 -0.2108 -0.5134 0.4282 +28141TIP3 H239816 11.419 9.588 21.464 -0.3991 -0.1046 -0.2909 +28142TIP3 OH239817 6.502 6.918 3.792 -0.0602 -0.1226 -0.3489 +28142TIP3 H139818 6.478 7.011 3.793 -0.4318 -0.2008 1.4598 +28142TIP3 H239819 6.594 6.918 3.766 -0.0760 0.7345 -0.4633 +28143TIP3 OH239820 5.845 7.841 0.925 -0.1882 -0.5294 0.0781 +28143TIP3 H139821 5.768 7.787 0.939 -0.3792 -0.3917 -0.4085 +28143TIP3 H239822 5.915 7.780 0.903 -0.4491 -0.5688 -0.6611 +28144TIP3 OH239823 3.910 7.929 0.354 -0.0970 -0.3497 -0.0634 +28144TIP3 H139824 3.931 7.919 0.447 -0.2391 -1.7060 -0.1625 +28144TIP3 H239825 3.992 7.910 0.308 -0.5139 -1.6825 -0.2855 +28145TIP3 OH239826 5.931 9.339 0.722 0.2777 -0.1831 -0.4275 +28145TIP3 H139827 5.940 9.406 0.789 1.1398 -1.0000 0.3025 +28145TIP3 H239828 6.018 9.334 0.681 0.2940 -0.9818 -0.3227 +28146TIP3 OH239829 4.668 3.442 4.110 0.1426 0.2900 -0.2159 +28146TIP3 H139830 4.601 3.449 4.178 -2.9816 -0.2159 -2.9763 +28146TIP3 H239831 4.716 3.363 4.132 -0.7054 0.1880 1.4363 +28147TIP3 OH239832 8.550 4.575 1.573 -0.1357 0.7918 0.3630 +28147TIP3 H139833 8.517 4.635 1.506 -1.2130 -0.1377 0.0195 +28147TIP3 H239834 8.531 4.619 1.656 -1.6122 0.6263 0.1446 +28148TIP3 OH239835 3.539 1.637 2.452 0.2396 -1.3826 0.4441 +28148TIP3 H139836 3.489 1.597 2.522 0.8681 -1.8589 0.6278 +28148TIP3 H239837 3.631 1.617 2.473 0.7940 1.6442 1.5565 +28149TIP3 OH239838 4.043 5.355 22.594 -0.1632 0.0544 0.0110 +28149TIP3 H139839 3.968 5.415 22.595 -1.9603 -1.9989 -1.7832 +28149TIP3 H239840 4.092 5.381 22.516 -0.8276 -0.6343 -0.6500 +28150TIP3 OH239841 2.101 3.829 0.594 -0.1695 -0.1026 0.4497 +28150TIP3 H139842 2.072 3.819 0.503 -2.7316 0.5421 1.1339 +28150TIP3 H239843 2.074 3.748 0.637 2.6697 -1.2395 0.3626 +28151TIP3 OH239844 4.123 7.363 3.640 -0.2302 0.4410 -0.1093 +28151TIP3 H139845 4.108 7.407 3.556 -0.3489 0.2374 -0.1978 +28151TIP3 H239846 4.053 7.395 3.697 -1.3505 -0.8786 -0.6665 +28152TIP3 OH239847 3.417 7.402 22.017 -0.3867 0.1907 -0.6874 +28152TIP3 H139848 3.501 7.359 22.000 0.9391 1.8640 1.1053 +28152TIP3 H239849 3.415 7.414 22.112 -2.7223 0.1724 -0.6770 +28153TIP3 OH239850 0.018 0.500 1.347 0.1994 -0.0553 0.3506 +28153TIP3 H139851 -0.072 0.470 1.358 0.5153 -1.3048 -0.3044 +28153TIP3 H239852 0.062 0.429 1.300 1.4435 0.6800 0.3480 +28154TIP3 OH239853 5.003 6.462 20.385 0.6511 -0.7694 -0.4518 +28154TIP3 H139854 4.996 6.370 20.360 -0.9676 -1.0536 0.9119 +28154TIP3 H239855 5.049 6.461 20.469 1.0427 -0.2715 -0.6496 +28155TIP3 OH239856 5.605 1.473 20.475 -0.2670 0.2831 0.1802 +28155TIP3 H139857 5.652 1.398 20.438 -2.0556 -0.7045 -0.2146 +28155TIP3 H239858 5.548 1.502 20.404 -1.1428 0.6559 1.0281 +28156TIP3 OH239859 10.442 4.298 2.636 0.2400 -0.1541 0.2765 +28156TIP3 H139860 10.355 4.305 2.674 0.5198 -1.3428 1.2123 +28156TIP3 H239861 10.498 4.353 2.692 0.5172 -1.3239 1.1828 +28157TIP3 OH239862 0.751 9.385 20.872 0.2980 0.3431 -0.0713 +28157TIP3 H139863 0.680 9.373 20.809 -0.5342 1.3595 0.6527 +28157TIP3 H239864 0.708 9.407 20.954 1.3883 -0.5925 0.7900 +28158TIP3 OH239865 3.517 9.764 20.196 0.1351 -0.0423 0.3685 +28158TIP3 H139866 3.439 9.815 20.215 0.2797 0.2431 0.2089 +28158TIP3 H239867 3.590 9.824 20.215 0.3950 -0.9267 2.4231 +28159TIP3 OH239868 4.621 6.600 0.373 -0.0941 -0.9070 -0.0424 +28159TIP3 H139869 4.671 6.607 0.291 1.5619 -0.6755 0.9486 +28159TIP3 H239870 4.687 6.607 0.442 -1.8036 3.9569 1.5135 +28160TIP3 OH239871 8.169 6.184 1.756 0.8439 -0.1275 -0.3166 +28160TIP3 H139872 8.177 6.164 1.849 0.3255 1.2212 0.0519 +28160TIP3 H239873 8.080 6.219 1.746 0.9530 -0.0816 -1.2779 +28161TIP3 OH239874 9.284 4.671 2.399 0.6419 0.3089 -0.5810 +28161TIP3 H139875 9.305 4.613 2.473 0.2906 0.2965 -0.4885 +28161TIP3 H239876 9.364 4.722 2.386 -0.0845 2.1729 1.5182 +28162TIP3 OH239877 2.192 3.770 0.300 -0.7784 -0.2727 0.3272 +28162TIP3 H139878 2.101 3.747 0.279 -0.7644 -0.0838 0.0622 +28162TIP3 H239879 2.194 3.866 0.296 -1.0030 -0.1500 2.0556 +28163TIP3 OH239880 3.603 8.760 2.754 -0.4489 0.5831 -0.3339 +28163TIP3 H139881 3.529 8.701 2.768 0.7394 -0.5789 1.4505 +28163TIP3 H239882 3.656 8.715 2.687 0.8882 -0.9395 1.6161 +28164TIP3 OH239883 1.362 10.778 0.418 0.7917 -0.5396 -0.0361 +28164TIP3 H139884 1.308 10.739 0.349 -0.8384 0.9348 0.3284 +28164TIP3 H239885 1.449 10.787 0.378 -0.1567 0.5260 -2.0181 +28165TIP3 OH239886 3.628 9.555 0.456 -0.1996 -0.5263 -0.0178 +28165TIP3 H139887 3.658 9.549 0.366 -0.0272 0.9053 -0.0794 +28165TIP3 H239888 3.708 9.572 0.506 -0.6707 2.7073 -0.1067 +28166TIP3 OH239889 10.761 10.171 23.004 0.4748 -0.2033 -0.2710 +28166TIP3 H139890 10.701 10.097 22.993 0.2254 -0.0414 -0.0178 +28166TIP3 H239891 10.713 10.233 23.058 0.9445 -0.1492 0.0873 +28167TIP3 OH239892 1.405 2.997 1.528 -0.1442 0.3091 -0.1939 +28167TIP3 H139893 1.376 3.055 1.457 -1.6620 0.6704 0.6784 +28167TIP3 H239894 1.451 3.054 1.589 1.4236 -0.0535 -0.9880 +28168TIP3 OH239895 6.044 3.746 1.828 0.5601 0.2639 -0.0906 +28168TIP3 H139896 6.057 3.707 1.741 -0.2633 0.3664 -0.2682 +28168TIP3 H239897 6.131 3.778 1.853 0.7294 0.5640 -1.0335 +28169TIP3 OH239898 6.053 1.071 0.954 -0.5142 -0.0684 0.1832 +28169TIP3 H139899 5.986 1.030 0.900 -0.4980 0.1161 0.0232 +28169TIP3 H239900 6.108 0.998 0.984 0.1827 -0.0412 -1.0102 +28170TIP3 OH239901 9.475 9.653 23.000 -0.3344 -0.3446 0.0583 +28170TIP3 H139902 9.394 9.644 23.050 0.5724 -2.3544 1.2743 +28170TIP3 H239903 9.536 9.591 23.041 1.5048 0.3570 -1.4658 +28171TIP3 OH239904 3.017 8.900 20.531 -0.2800 0.3823 -0.1642 +28171TIP3 H139905 3.002 8.829 20.594 0.8787 0.0308 -0.2493 +28171TIP3 H239906 3.059 8.969 20.583 0.9375 -0.0194 -0.5782 +28172TIP3 OH239907 7.844 10.540 21.359 0.9188 -0.0064 0.1049 +28172TIP3 H139908 7.910 10.609 21.358 0.2558 0.6555 -1.2180 +28172TIP3 H239909 7.776 10.572 21.419 1.0079 0.1106 0.1434 +28173TIP3 OH239910 8.086 8.055 4.250 -0.0469 -0.0003 -0.5396 +28173TIP3 H139911 8.067 8.060 4.156 0.2492 -0.3668 -0.6217 +28173TIP3 H239912 8.112 8.143 4.275 -0.0847 0.0871 -0.8105 +28174TIP3 OH239913 6.337 10.228 21.300 -0.0504 0.6155 -0.7250 +28174TIP3 H139914 6.425 10.191 21.304 -0.4278 -0.2862 -0.5889 +28174TIP3 H239915 6.340 10.303 21.360 0.1865 -0.3583 0.5142 +28175TIP3 OH239916 4.882 0.561 2.560 -0.4525 -0.0866 0.2142 +28175TIP3 H139917 4.807 0.556 2.619 -2.0593 -1.8291 -1.8442 +28175TIP3 H239918 4.956 0.529 2.613 -0.6206 3.3189 2.8441 +28176TIP3 OH239919 10.954 1.578 3.486 0.3209 0.4674 -0.6596 +28176TIP3 H139920 10.943 1.533 3.570 -0.1297 0.7752 -0.5562 +28176TIP3 H239921 10.972 1.507 3.424 0.5344 0.2286 -0.3321 +28177TIP3 OH239922 7.128 6.594 19.778 0.0339 0.3327 -0.4131 +28177TIP3 H139923 7.045 6.629 19.811 0.4115 1.4279 -0.6197 +28177TIP3 H239924 7.118 6.593 19.683 -2.0080 -5.0778 -0.5196 +28178TIP3 OH239925 4.480 8.030 3.795 0.2846 -0.3157 -0.3257 +28178TIP3 H139926 4.529 7.998 3.720 0.9290 -1.5910 0.6070 +28178TIP3 H239927 4.527 8.109 3.822 2.4081 -1.9535 1.0489 +28179TIP3 OH239928 3.974 10.136 20.659 -0.5692 0.3350 0.0450 +28179TIP3 H139929 4.012 10.155 20.744 0.5957 -0.2476 -0.3222 +28179TIP3 H239930 3.995 10.212 20.605 -0.0338 0.0663 -0.1240 +28180TIP3 OH239931 5.071 0.512 21.010 0.0097 0.1372 -0.0783 +28180TIP3 H139932 5.013 0.579 21.048 0.9279 0.5233 0.6801 +28180TIP3 H239933 5.028 0.487 20.929 -1.8690 -0.4682 1.0254 +28181TIP3 OH239934 0.971 4.933 21.196 0.5945 -0.3008 0.1073 +28181TIP3 H139935 1.051 4.941 21.144 0.8393 0.9992 0.6377 +28181TIP3 H239936 0.923 5.014 21.178 -0.3854 -0.8591 0.1577 +28182TIP3 OH239937 0.221 2.807 2.716 0.3028 -0.4603 -0.5930 +28182TIP3 H139938 0.228 2.719 2.679 0.8507 -1.7661 2.3342 +28182TIP3 H239939 0.157 2.798 2.787 1.8389 0.9454 1.0735 +28183TIP3 OH239940 4.480 3.185 21.280 -0.1550 -0.3156 -0.0953 +28183TIP3 H139941 4.556 3.128 21.282 0.6767 0.7280 2.5660 +28183TIP3 H239942 4.510 3.266 21.321 -2.2894 0.7033 -0.3949 +28184TIP3 OH239943 8.221 11.451 21.994 0.1544 0.3334 0.2219 +28184TIP3 H139944 8.303 11.458 21.945 0.0738 -0.9050 -0.1233 +28184TIP3 H239945 8.238 11.382 22.058 -0.6842 -0.0910 0.0014 +28185TIP3 OH239946 1.769 1.708 22.170 -0.5535 0.1629 -0.7100 +28185TIP3 H139947 1.811 1.777 22.118 1.6834 -0.3143 0.3042 +28185TIP3 H239948 1.743 1.752 22.251 -0.4796 0.1411 -0.6734 +28186TIP3 OH239949 2.286 1.105 21.053 -0.1097 -0.5490 -0.2212 +28186TIP3 H139950 2.226 1.178 21.037 0.9719 1.1325 2.6830 +28186TIP3 H239951 2.229 1.028 21.056 -1.5214 0.3740 -1.6565 +28187TIP3 OH239952 9.448 0.915 2.374 -0.3822 -0.4206 -0.1439 +28187TIP3 H139953 9.361 0.935 2.410 -0.6835 -1.1602 -0.4558 +28187TIP3 H239954 9.502 0.896 2.451 -1.1335 -2.4170 -0.0714 +28188TIP3 OH239955 4.284 0.493 3.636 -0.1397 0.7809 -0.6832 +28188TIP3 H139956 4.250 0.420 3.688 2.5254 -0.0132 0.0745 +28188TIP3 H239957 4.224 0.565 3.656 -2.0978 -0.8020 -0.4457 +28189TIP3 OH239958 8.067 3.627 19.990 0.1906 -0.4858 0.1048 +28189TIP3 H139959 8.132 3.677 19.941 1.0593 -1.6939 -0.0013 +28189TIP3 H239960 8.117 3.578 20.055 -1.0262 2.1193 3.2887 +28190TIP3 OH239961 10.983 10.469 0.269 -0.0127 -0.0305 0.3886 +28190TIP3 H139962 10.909 10.419 0.304 -0.1069 0.8224 1.4457 +28190TIP3 H239963 11.059 10.416 0.292 -0.2332 -0.5593 -0.0708 +28191TIP3 OH239964 3.387 11.021 0.353 -0.0079 -0.5903 0.2318 +28191TIP3 H139965 3.310 11.053 0.400 1.1668 -2.0701 3.3837 +28191TIP3 H239966 3.351 10.989 0.270 -2.3107 1.4612 0.3009 +28192TIP3 OH239967 6.531 0.910 23.035 -1.1175 0.5715 0.2248 +28192TIP3 H139968 6.467 0.856 22.989 0.5986 -0.1946 -1.3812 +28192TIP3 H239969 6.586 0.947 22.965 0.5079 0.7903 1.5581 +28193TIP3 OH239970 9.212 10.400 23.431 0.3575 0.4913 0.5067 +28193TIP3 H139971 9.220 10.315 23.473 1.8005 1.1895 1.7501 +28193TIP3 H239972 9.299 10.418 23.396 0.0383 1.3825 0.1295 +28194TIP3 OH239973 10.010 10.099 2.068 -0.1125 0.2697 -0.4375 +28194TIP3 H139974 10.036 10.161 2.136 -1.6672 1.1284 -0.5629 +28194TIP3 H239975 9.915 10.111 2.061 -0.4048 -1.8954 -0.7270 +28195TIP3 OH239976 3.304 6.538 22.670 -0.2702 -0.2013 0.3798 +28195TIP3 H139977 3.324 6.483 22.594 0.6910 0.3306 0.2274 +28195TIP3 H239978 3.301 6.477 22.743 0.5947 -0.4942 0.1805 +28196TIP3 OH239979 5.752 8.985 2.403 0.2355 0.1984 -0.4099 +28196TIP3 H139980 5.827 8.947 2.450 1.1596 3.4739 1.0350 +28196TIP3 H239981 5.676 8.957 2.454 0.8199 -0.0123 0.3707 +28197TIP3 OH239982 2.171 10.819 21.374 0.0061 -0.0292 -0.2854 +28197TIP3 H139983 2.155 10.737 21.327 0.2219 -0.7392 0.8325 +28197TIP3 H239984 2.111 10.882 21.334 -0.4049 -0.8174 -0.9419 +28198TIP3 OH239985 10.402 0.709 21.649 0.0354 -0.4844 -0.8651 +28198TIP3 H139986 10.414 0.614 21.646 1.4895 -0.3419 -0.3205 +28198TIP3 H239987 10.457 0.742 21.577 1.7286 0.1020 0.6338 +28199TIP3 OH239988 3.101 0.632 22.550 -0.3690 0.1466 0.3724 +28199TIP3 H139989 3.140 0.555 22.591 1.1087 -1.5791 -3.7804 +28199TIP3 H239990 3.140 0.635 22.462 -1.9330 4.4817 -0.4192 +28200TIP3 OH239991 1.336 3.151 1.293 0.0343 -0.2582 -0.3090 +28200TIP3 H139992 1.305 3.092 1.224 -1.4954 -1.4150 1.2778 +28200TIP3 H239993 1.276 3.226 1.290 -0.1899 -0.4249 -0.1118 +28201TIP3 OH239994 1.562 5.353 2.278 0.8127 0.4015 -0.0596 +28201TIP3 H139995 1.653 5.336 2.254 1.0950 -0.6860 1.6099 +28201TIP3 H239996 1.568 5.398 2.363 -0.2068 -0.7186 0.6403 +28202TIP3 OH239997 3.080 9.387 0.895 -0.0972 -0.1089 0.7256 +28202TIP3 H139998 3.001 9.415 0.940 0.2554 -0.1434 1.3769 +28202TIP3 H239999 3.141 9.460 0.905 0.1834 -0.3485 0.8200 +28203TIP3 OH240000 1.008 2.253 21.767 -0.0070 -0.3441 0.3470 +28203TIP3 H140001 1.024 2.326 21.827 -1.6263 -1.3099 2.0772 +28203TIP3 H240002 1.075 2.189 21.789 0.2287 -0.1467 0.1950 +28204TIP3 OH240003 11.092 10.683 20.517 0.1789 -0.1530 0.1714 +28204TIP3 H140004 11.162 10.619 20.533 0.8457 0.5062 -0.0388 +28204TIP3 H240005 11.138 10.764 20.494 -0.5746 0.9648 2.3616 +28205TIP3 OH240006 6.294 6.013 0.277 -0.6316 -0.0357 -0.2233 +28205TIP3 H140007 6.204 5.984 0.289 -1.4427 0.4497 -3.7986 +28205TIP3 H240008 6.296 6.102 0.312 -1.8542 0.2968 -0.9272 +28206TIP3 OH240009 9.991 2.302 3.182 0.4738 0.7824 -0.2204 +28206TIP3 H140010 10.067 2.341 3.141 0.9754 -0.5576 -0.6160 +28206TIP3 H240011 9.933 2.376 3.202 0.9262 1.6172 -1.8573 +28207TIP3 OH240012 0.710 1.931 23.163 -0.0180 0.0727 0.2893 +28207TIP3 H140013 0.674 1.843 23.151 -0.0604 0.0710 0.4337 +28207TIP3 H240014 0.672 1.962 23.245 1.6923 -0.6265 1.4046 +28208TIP3 OH240015 9.688 10.700 1.380 0.4888 -0.2785 -0.1437 +28208TIP3 H140016 9.698 10.611 1.346 1.9780 -0.2051 0.0355 +28208TIP3 H240017 9.772 10.719 1.422 0.2006 1.2243 -0.2004 +28209TIP3 OH240018 8.203 6.872 0.753 0.0472 0.1403 -0.2014 +28209TIP3 H140019 8.194 6.923 0.834 0.5104 -0.5202 0.2820 +28209TIP3 H240020 8.296 6.847 0.752 -0.4727 -2.0552 0.4337 +28210TIP3 OH240021 6.599 6.716 0.722 0.7270 -0.0528 0.1571 +28210TIP3 H140022 6.575 6.624 0.723 1.9089 -0.3696 0.0782 +28210TIP3 H240023 6.616 6.738 0.814 -1.7415 0.7154 0.5178 +28211TIP3 OH240024 4.158 1.533 21.165 -0.1495 0.1177 -0.7545 +28211TIP3 H140025 4.109 1.595 21.111 0.4336 0.3417 -1.0415 +28211TIP3 H240026 4.107 1.452 21.161 -1.5405 0.8748 0.5712 +28212TIP3 OH240027 1.172 4.212 22.375 -0.1135 0.0003 -0.3440 +28212TIP3 H140028 1.136 4.130 22.340 -2.9598 0.0102 2.2091 +28212TIP3 H240029 1.209 4.187 22.460 -0.2006 1.1926 0.0549 +28213TIP3 OH240030 5.204 6.462 5.238 0.0597 -0.4827 -0.0556 +28213TIP3 H140031 5.236 6.479 5.149 0.3516 -0.6070 0.0244 +28213TIP3 H240032 5.248 6.527 5.293 1.3400 -1.5740 0.2817 +28214TIP3 OH240033 4.040 10.630 3.118 0.3188 -0.4313 -0.1493 +28214TIP3 H140034 4.101 10.573 3.165 0.7605 -0.6207 -0.9380 +28214TIP3 H240035 4.014 10.580 3.041 0.3154 0.2318 -0.5902 +28215TIP3 OH240036 8.619 10.985 0.058 0.0694 0.6695 -0.1200 +28215TIP3 H140037 8.682 10.977 0.130 0.8288 -1.3730 -0.9313 +28215TIP3 H240038 8.596 11.078 0.057 2.3370 1.3275 0.8392 +28216TIP3 OH240039 8.059 6.056 21.153 -0.0392 -0.0537 -0.2101 +28216TIP3 H140040 8.095 6.139 21.182 -0.3461 -0.0423 0.1528 +28216TIP3 H240041 7.989 6.037 21.216 1.0950 -1.3966 0.6861 +28217TIP3 OH240042 8.317 10.735 3.395 -0.4760 -1.0436 -0.3146 +28217TIP3 H140043 8.303 10.717 3.487 -1.3888 -0.8820 -0.4169 +28217TIP3 H240044 8.264 10.813 3.377 -1.7792 -2.1325 -1.3968 +28218TIP3 OH240045 1.526 4.673 22.626 -0.4290 -0.1929 0.1320 +28218TIP3 H140046 1.470 4.691 22.551 -1.8600 0.3361 1.2884 +28218TIP3 H240047 1.469 4.629 22.689 0.3524 0.6175 1.4607 +28219TIP3 OH240048 6.979 6.468 0.184 -0.0672 -0.4997 -0.4009 +28219TIP3 H140049 6.889 6.501 0.175 0.2043 0.2023 -0.6111 +28219TIP3 H240050 7.003 6.491 0.274 1.0139 2.2429 -1.2840 +28220TIP3 OH240051 6.091 4.225 21.844 -0.4764 0.1680 0.1438 +28220TIP3 H140052 6.147 4.298 21.870 1.2109 -0.8561 -0.4361 +28220TIP3 H240053 6.052 4.195 21.926 0.5128 0.3667 0.7130 +28221TIP3 OH240054 11.353 3.490 3.516 -0.2494 -0.6568 0.0775 +28221TIP3 H140055 11.391 3.555 3.575 -1.5699 1.7735 -1.5627 +28221TIP3 H240056 11.412 3.489 3.440 0.6180 -2.6273 0.7147 +28222TIP3 OH240057 11.519 9.193 20.289 0.0052 -0.2261 0.7466 +28222TIP3 H140058 11.608 9.195 20.324 0.3414 0.9579 -0.0931 +28222TIP3 H240059 11.500 9.285 20.269 -0.8507 -0.6415 -0.4265 +28223TIP3 OH240060 8.857 10.389 0.102 0.1718 0.6609 -0.2203 +28223TIP3 H140061 8.791 10.325 0.074 -0.3007 0.3802 1.3933 +28223TIP3 H240062 8.938 10.339 0.109 0.0106 0.4467 0.1351 +28224TIP3 OH240063 11.095 4.025 1.970 0.4483 -0.1740 -0.1187 +28224TIP3 H140064 11.146 4.062 2.042 -0.3445 -0.4218 0.5893 +28224TIP3 H240065 11.020 3.982 2.013 1.0306 -2.1266 -0.9235 +28225TIP3 OH240066 3.337 10.248 3.035 -0.0627 0.0612 -0.2514 +28225TIP3 H140067 3.387 10.193 3.095 0.4909 -1.6454 -2.1651 +28225TIP3 H240068 3.333 10.333 3.078 0.8630 -0.9041 1.8685 +28226TIP3 OH240069 2.157 8.288 0.243 0.9219 -0.5899 -0.4430 +28226TIP3 H140070 2.141 8.234 0.320 0.7638 0.7122 0.4798 +28226TIP3 H240071 2.229 8.345 0.269 -0.0541 0.8258 -0.7354 +28227TIP3 OH240072 4.561 7.720 0.970 -0.3296 0.1778 0.0013 +28227TIP3 H140073 4.589 7.729 0.879 -2.1616 0.0723 -0.6141 +28227TIP3 H240074 4.643 7.712 1.019 0.6970 -0.1645 -1.6638 +28228TIP3 OH240075 10.947 3.283 2.888 0.1864 0.5666 0.4692 +28228TIP3 H140076 11.038 3.312 2.896 0.8552 -1.0062 -0.8531 +28228TIP3 H240077 10.939 3.212 2.951 -0.2314 0.9182 0.8134 +28229TIP3 OH240078 8.747 3.516 21.729 -0.3639 0.4819 -0.6229 +28229TIP3 H140079 8.669 3.500 21.782 -1.8938 2.0483 -2.2484 +28229TIP3 H240080 8.714 3.564 21.653 2.0860 0.4399 -1.7954 +28230TIP3 OH240081 5.214 1.303 2.966 0.1557 0.2319 1.4682 +28230TIP3 H140082 5.302 1.293 2.931 0.0950 0.2862 1.2985 +28230TIP3 H240083 5.204 1.397 2.980 -0.1684 0.3155 0.7168 +28231TIP3 OH240084 9.499 3.133 3.415 -0.4922 0.0778 -0.1731 +28231TIP3 H140085 9.571 3.071 3.404 2.3217 3.0013 0.1029 +28231TIP3 H240086 9.478 3.161 3.326 -0.0632 0.4126 -0.1779 +28232TIP3 OH240087 10.794 1.904 20.675 0.5508 0.4971 -0.2754 +28232TIP3 H140088 10.880 1.938 20.700 0.5882 -0.0503 0.3859 +28232TIP3 H240089 10.733 1.950 20.733 0.7591 -1.7595 1.9366 +28233TIP3 OH240090 8.483 5.644 21.590 -0.0397 -0.0365 -0.0798 +28233TIP3 H140091 8.553 5.621 21.651 -0.9303 -1.6127 0.3817 +28233TIP3 H240092 8.472 5.739 21.601 -0.2634 -0.2980 2.2968 +28234TIP3 OH240093 0.356 11.611 1.053 0.6260 0.4455 0.3338 +28234TIP3 H140094 0.390 11.564 0.976 1.3015 0.6278 0.5098 +28234TIP3 H240095 0.276 11.653 1.022 1.5258 1.5247 -0.6289 +28235TIP3 OH240096 1.388 9.401 1.589 0.5474 -0.2655 0.2631 +28235TIP3 H140097 1.407 9.355 1.671 1.6087 0.7379 0.6171 +28235TIP3 H240098 1.454 9.471 1.586 -0.0967 0.3085 -0.9729 +28236TIP3 OH240099 6.688 11.015 23.386 -0.2886 -0.4279 0.5375 +28236TIP3 H140100 6.607 11.015 23.335 -0.8754 2.6448 1.2927 +28236TIP3 H240101 6.677 10.945 23.450 -1.2666 -1.6283 -0.8738 +28237TIP3 OH240102 3.898 3.795 18.938 -0.3995 0.0323 -0.4953 +28237TIP3 H140103 3.859 3.814 18.852 -2.5436 -2.6349 -0.2357 +28237TIP3 H240104 3.833 3.824 19.001 0.7687 1.1255 0.2520 +28238TIP3 OH240105 5.710 8.450 0.536 0.6275 0.3810 -0.5864 +28238TIP3 H140106 5.768 8.398 0.591 0.1040 1.3552 0.9692 +28238TIP3 H240107 5.627 8.402 0.536 0.5345 0.5394 -0.2496 +28239TIP3 OH240108 7.874 4.859 22.847 0.6024 -0.4474 0.1202 +28239TIP3 H140109 7.788 4.818 22.841 0.8955 -1.1866 0.8315 +28239TIP3 H240110 7.874 4.902 22.933 1.2209 -1.1441 0.4874 +28240TIP3 OH240111 9.437 3.412 3.126 -0.4849 0.4673 0.0735 +28240TIP3 H140112 9.520 3.366 3.109 -0.9633 -0.6782 0.7353 +28240TIP3 H240113 9.448 3.497 3.083 0.2994 -0.3858 -1.5293 +28241TIP3 OH240114 9.107 5.553 3.053 -0.3459 -0.7042 -0.5109 +28241TIP3 H140115 9.030 5.610 3.049 0.3782 0.2155 -2.2495 +28241TIP3 H240116 9.157 5.586 3.128 -0.7242 -0.1113 -0.5165 +28242TIP3 OH240117 4.991 10.738 1.687 -0.1199 -0.0146 -0.0560 +28242TIP3 H140118 4.984 10.805 1.755 -0.5813 0.0153 -0.1276 +28242TIP3 H240119 4.960 10.781 1.608 0.7468 0.0527 -0.3624 +28243TIP3 OH240120 2.079 4.998 21.116 -0.2598 0.2612 -0.4823 +28243TIP3 H140121 2.056 4.915 21.159 1.1138 -0.2121 -0.6189 +28243TIP3 H240122 2.159 5.026 21.159 -1.3655 2.1986 0.4205 +28244TIP3 OH240123 1.966 8.657 20.347 -0.4389 0.1659 -0.1227 +28244TIP3 H140124 1.927 8.631 20.263 -2.3813 1.0955 0.4366 +28244TIP3 H240125 1.988 8.575 20.390 -2.4861 -0.4707 -0.1876 +28245TIP3 OH240126 8.245 5.248 0.756 0.4275 0.2149 0.4301 +28245TIP3 H140127 8.185 5.246 0.831 -0.1963 -0.4186 -0.0758 +28245TIP3 H240128 8.255 5.342 0.737 -0.8443 0.3299 0.1920 +28246TIP3 OH240129 0.517 8.352 20.288 -1.0457 -0.5184 -0.3719 +28246TIP3 H140130 0.585 8.331 20.223 0.9328 1.1825 0.9878 +28246TIP3 H240131 0.500 8.269 20.332 0.1575 -1.0150 -0.7858 +28247TIP3 OH240132 2.368 4.038 21.950 0.0891 -0.7129 -0.0538 +28247TIP3 H140133 2.445 4.028 22.006 -0.0084 -0.3001 0.1638 +28247TIP3 H240134 2.299 3.989 21.995 -0.4963 1.1439 1.2185 +28248TIP3 OH240135 4.685 2.708 2.672 -0.1243 0.5971 -0.0243 +28248TIP3 H140136 4.635 2.753 2.603 -1.8698 1.8595 1.9249 +28248TIP3 H240137 4.776 2.735 2.657 -0.6323 1.8220 -1.1051 +28249TIP3 OH240138 0.422 2.262 0.757 0.5063 0.0831 0.5276 +28249TIP3 H140139 0.485 2.196 0.787 0.6019 0.3774 0.9873 +28249TIP3 H240140 0.456 2.290 0.672 1.6341 1.0329 1.2539 +28250TIP3 OH240141 1.975 0.208 0.455 0.3303 -0.3051 0.3665 +28250TIP3 H140142 2.018 0.123 0.463 0.9698 -0.1109 -0.8750 +28250TIP3 H240143 2.041 0.271 0.485 -0.2607 -0.2420 1.6204 +28251TIP3 OH240144 6.777 6.488 20.811 0.0216 -0.1881 0.1258 +28251TIP3 H140145 6.845 6.543 20.850 -0.3781 -0.9801 2.0360 +28251TIP3 H240146 6.695 6.519 20.852 -0.2798 -1.7764 0.7966 +28252TIP3 OH240147 4.550 11.062 3.568 -0.2466 0.5287 0.4369 +28252TIP3 H140148 4.474 11.019 3.528 0.1672 0.0429 0.1671 +28252TIP3 H240149 4.538 11.049 3.662 0.9106 -1.9796 0.2937 +28253TIP3 OH240150 4.596 0.791 1.455 0.4492 -0.4639 -0.1771 +28253TIP3 H140151 4.613 0.875 1.496 0.8422 0.0271 -1.2832 +28253TIP3 H240152 4.603 0.727 1.525 1.5328 0.2923 0.4209 +28254TIP3 OH240153 3.321 10.148 2.758 -1.1563 0.1622 -0.4275 +28254TIP3 H140154 3.380 10.073 2.748 1.7048 2.0952 0.7150 +28254TIP3 H240155 3.302 10.150 2.852 -0.6460 1.2249 -0.3390 +28255TIP3 OH240156 8.104 0.581 21.186 -0.3286 0.1509 -0.1979 +28255TIP3 H140157 8.180 0.523 21.193 1.2922 2.2003 0.5769 +28255TIP3 H240158 8.106 0.631 21.268 -2.6340 0.1728 -0.1076 +28256TIP3 OH240159 7.591 3.915 20.622 -0.3583 0.2634 0.1068 +28256TIP3 H140160 7.560 3.991 20.574 -0.6893 -1.3239 -2.3821 +28256TIP3 H240161 7.514 3.860 20.634 -0.1479 0.2985 1.9373 +28257TIP3 OH240162 4.659 3.864 1.156 0.5547 0.2379 0.2541 +28257TIP3 H140163 4.659 3.920 1.078 -0.3219 0.7140 0.5818 +28257TIP3 H240164 4.675 3.925 1.229 0.2139 -0.0295 0.5547 +28258TIP3 OH240165 3.020 4.601 3.118 0.0824 -0.6135 0.4868 +28258TIP3 H140166 2.930 4.574 3.139 -1.0616 1.3939 -1.4044 +28258TIP3 H240167 3.071 4.575 3.194 -2.3603 -0.5123 2.2862 +28259TIP3 OH240168 10.417 7.709 4.000 -0.2489 0.1984 -0.0923 +28259TIP3 H140169 10.423 7.737 3.908 -0.5535 1.6836 0.3195 +28259TIP3 H240170 10.380 7.621 3.995 -3.2296 1.3794 -1.2862 +28260TIP3 OH240171 3.620 2.214 20.585 0.4177 -0.4929 0.2201 +28260TIP3 H140172 3.599 2.296 20.629 -2.8260 -0.7410 -0.6226 +28260TIP3 H240173 3.679 2.239 20.514 0.3436 0.9211 0.6311 +28261TIP3 OH240174 10.057 3.639 -0.001 0.4497 0.0395 -0.5131 +28261TIP3 H140175 9.980 3.585 0.014 0.0454 0.3137 -1.5368 +28261TIP3 H240176 10.131 3.578 0.008 0.0982 -0.3137 0.0378 +28262TIP3 OH240177 7.878 11.254 2.601 -0.2634 0.3518 -0.1802 +28262TIP3 H140178 7.968 11.238 2.575 -0.9049 -0.1897 -2.2831 +28262TIP3 H240179 7.870 11.350 2.599 0.9963 0.6444 3.0069 +28263TIP3 OH240180 2.322 11.381 0.171 -0.5129 -0.0483 0.3142 +28263TIP3 H140181 2.293 11.335 0.250 0.0333 0.6017 0.9100 +28263TIP3 H240182 2.247 11.377 0.112 -1.8093 1.4897 1.7752 +28264TIP3 OH240183 10.345 11.492 1.500 0.5677 0.2133 -0.3971 +28264TIP3 H140184 10.283 11.419 1.501 0.7657 -0.0237 -2.1658 +28264TIP3 H240185 10.370 11.501 1.408 0.5619 2.5179 -0.2272 +28265TIP3 OH240186 0.661 6.349 3.351 -0.0265 0.4695 -0.1947 +28265TIP3 H140187 0.640 6.256 3.360 -1.2234 0.6008 -1.3174 +28265TIP3 H240188 0.580 6.389 3.322 1.0595 1.4969 -1.9800 +28266TIP3 OH240189 4.869 1.846 22.038 0.1738 -0.1923 0.2181 +28266TIP3 H140190 4.923 1.841 22.117 2.5483 1.4214 -1.1659 +28266TIP3 H240191 4.931 1.834 21.966 -1.4672 0.8742 -1.4709 +28267TIP3 OH240192 2.233 11.368 2.773 -0.1148 -0.0439 -0.2465 +28267TIP3 H140193 2.255 11.284 2.812 1.5375 0.5218 0.1371 +28267TIP3 H240194 2.279 11.369 2.689 -1.9816 -0.4110 -1.3259 +28268TIP3 OH240195 0.927 9.720 23.361 0.2247 0.0083 0.0135 +28268TIP3 H140196 1.016 9.746 23.382 0.2599 -0.0630 -0.0458 +28268TIP3 H240197 0.872 9.787 23.400 0.3644 0.8862 -1.2422 +28269TIP3 OH240198 10.249 0.269 21.954 0.0729 -0.3902 0.0529 +28269TIP3 H140199 10.244 0.228 22.041 2.4996 -0.1672 0.3736 +28269TIP3 H240200 10.319 0.221 21.909 0.5371 1.0929 -0.8696 +28270TIP3 OH240201 10.625 7.276 20.971 0.0456 0.5922 -0.1840 +28270TIP3 H140202 10.719 7.267 20.985 -0.2335 -1.8558 0.5751 +28270TIP3 H240203 10.609 7.232 20.888 -0.3887 1.3875 -0.5288 +28271TIP3 OH240204 5.204 8.292 0.579 0.5486 -0.9326 0.0062 +28271TIP3 H140205 5.292 8.286 0.616 0.4421 0.7797 0.6551 +28271TIP3 H240206 5.146 8.273 0.653 0.3591 -0.9769 -0.1523 +28272TIP3 OH240207 1.483 2.546 20.685 -0.1207 -0.5838 0.4457 +28272TIP3 H140208 1.494 2.540 20.780 1.3663 -1.5904 0.2402 +28272TIP3 H240209 1.548 2.486 20.649 -2.0970 -1.8894 -1.1747 +28273TIP3 OH240210 0.512 9.725 0.808 0.4274 -0.2592 -0.7159 +28273TIP3 H140211 0.533 9.787 0.737 1.3596 -0.5468 -0.7029 +28273TIP3 H240212 0.425 9.693 0.786 1.8416 -2.7097 -3.5167 +28274TIP3 OH240213 5.352 1.048 3.834 -0.6112 -0.4531 0.0265 +28274TIP3 H140214 5.374 1.132 3.794 0.6135 -0.8817 -0.2369 +28274TIP3 H240215 5.309 1.072 3.917 0.6742 0.4342 0.4648 +28275TIP3 OH240216 5.561 3.213 21.583 -0.4623 -0.4181 0.2202 +28275TIP3 H140217 5.601 3.280 21.638 1.6613 -0.3100 -1.3158 +28275TIP3 H240218 5.468 3.236 21.580 -0.1383 1.1898 1.4412 +28276TIP3 OH240219 7.244 1.155 21.277 -0.4615 -0.2801 0.2900 +28276TIP3 H140220 7.192 1.147 21.357 0.7279 0.0238 1.1017 +28276TIP3 H240221 7.216 1.080 21.223 -3.4617 1.1275 -0.3375 +28277TIP3 OH240222 8.746 7.941 20.770 0.0381 -0.2588 0.1101 +28277TIP3 H140223 8.683 7.978 20.708 -2.2581 -0.2496 2.3027 +28277TIP3 H240224 8.752 7.848 20.747 -0.3678 -0.1446 -0.4592 +28278TIP3 OH240225 3.493 8.423 21.046 0.4201 0.6016 -0.3032 +28278TIP3 H140226 3.447 8.378 20.976 -1.8250 2.1966 0.0361 +28278TIP3 H240227 3.517 8.355 21.108 -1.2316 -0.3573 -0.6708 +28279TIP3 OH240228 8.254 9.711 3.566 -0.3029 -0.6787 -0.4985 +28279TIP3 H140229 8.173 9.706 3.617 -0.0061 -1.2676 -0.0746 +28279TIP3 H240230 8.283 9.802 3.576 -0.7994 -0.5209 -0.4750 +28280TIP3 OH240231 5.501 5.159 19.900 0.1742 -0.0812 0.1241 +28280TIP3 H140232 5.493 5.170 19.995 -1.5020 -0.2562 0.0325 +28280TIP3 H240233 5.519 5.066 19.888 -1.0682 -0.3413 0.2182 +28281TIP3 OH240234 1.760 5.768 0.738 0.0867 0.2609 -0.0768 +28281TIP3 H140235 1.701 5.709 0.785 -1.3345 -0.4852 -2.6429 +28281TIP3 H240236 1.840 5.717 0.726 -0.0800 -0.0754 0.2007 +28282TIP3 OH240237 5.269 0.924 1.327 -0.1918 -0.0580 0.2422 +28282TIP3 H140238 5.191 0.971 1.358 -1.6552 -2.1678 -0.0256 +28282TIP3 H240239 5.282 0.854 1.391 1.7742 0.4730 0.4951 +28283TIP3 OH240240 3.720 2.341 9.907 -0.0392 0.3563 -0.2276 +28283TIP3 H140241 3.646 2.384 9.865 -0.5571 0.2498 0.5490 +28283TIP3 H240242 3.694 2.332 9.999 1.9759 2.7633 0.7187 +28284TIP3 OH240243 8.382 4.963 4.491 0.5129 0.8084 -0.2757 +28284TIP3 H140244 8.420 4.996 4.573 1.8943 1.2529 -1.0470 +28284TIP3 H240245 8.343 4.879 4.515 1.9624 0.3464 0.6101 +28285TIP3 OH240246 2.549 2.791 23.085 0.2011 0.3387 -0.0550 +28285TIP3 H140247 2.528 2.829 23.171 0.4643 0.0617 0.1348 +28285TIP3 H240248 2.528 2.698 23.095 0.5862 0.2374 -0.1704 +28286TIP3 OH240249 4.133 7.957 20.364 -0.1115 0.3942 0.0765 +28286TIP3 H140250 4.184 7.905 20.302 -2.1084 0.9391 -2.1768 +28286TIP3 H240251 4.079 7.893 20.410 1.0486 0.0324 0.9785 +28287TIP3 OH240252 0.184 9.841 22.553 -0.4265 0.2284 -0.2819 +28287TIP3 H140253 0.194 9.930 22.587 -0.2038 0.5516 -1.1726 +28287TIP3 H240254 0.149 9.791 22.627 0.8843 0.7030 0.7078 +28288TIP3 OH240255 7.996 5.349 21.766 -0.2835 0.4892 -0.0757 +28288TIP3 H140256 7.998 5.328 21.860 -0.2868 0.2406 -0.1312 +28288TIP3 H240257 7.920 5.302 21.733 -1.9267 2.7243 0.3006 +28289TIP3 OH240258 2.464 0.107 1.190 0.8638 0.3711 -0.1924 +28289TIP3 H140259 2.437 0.190 1.151 2.3726 0.1710 -1.7986 +28289TIP3 H240260 2.459 0.044 1.118 2.1283 -0.3803 0.3413 +28290TIP3 OH240261 4.495 3.828 2.473 -0.3414 -0.8780 -0.0268 +28290TIP3 H140262 4.428 3.854 2.536 -1.5584 -0.5622 -1.3893 +28290TIP3 H240263 4.446 3.790 2.400 0.9137 -0.1077 -1.3251 +28291TIP3 OH240264 6.867 1.874 4.117 -1.1277 -0.3695 -0.1371 +28291TIP3 H140265 6.946 1.826 4.139 -1.1824 0.0279 1.0266 +28291TIP3 H240266 6.898 1.950 4.068 -0.8224 -0.4232 -0.0301 +28292TIP3 OH240267 7.794 3.259 3.730 -0.5100 -0.5125 0.6302 +28292TIP3 H140268 7.879 3.279 3.769 -0.3391 -2.4049 1.3451 +28292TIP3 H240269 7.735 3.248 3.804 -0.9263 -1.0852 0.2228 +28293TIP3 OH240270 2.031 5.564 21.042 0.4023 0.0850 0.1336 +28293TIP3 H140271 2.013 5.471 21.056 0.4604 0.0514 -0.0100 +28293TIP3 H240272 2.088 5.589 21.114 -2.5212 0.9284 2.3488 +28294TIP3 OH240273 2.338 11.064 23.139 -0.2176 0.1337 -0.1127 +28294TIP3 H140274 2.339 10.974 23.108 -1.1505 0.0892 -0.0391 +28294TIP3 H240275 2.307 11.115 23.064 0.1920 0.3872 -0.1178 +28295TIP3 OH240276 4.389 7.128 22.456 0.0606 0.7371 0.0089 +28295TIP3 H140277 4.444 7.139 22.533 -0.3442 -1.5619 0.7077 +28295TIP3 H240278 4.449 7.100 22.387 -0.1671 -2.2289 0.8914 +28296TIP3 OH240279 5.907 5.892 22.750 0.1915 -0.5131 -0.5441 +28296TIP3 H140280 5.849 5.816 22.755 -0.4311 -0.0258 -0.2892 +28296TIP3 H240281 5.892 5.928 22.663 -0.2760 -0.0929 -0.2982 +28297TIP3 OH240282 3.131 7.555 3.663 0.0797 -0.1422 0.1756 +28297TIP3 H140283 3.198 7.587 3.723 -0.9542 -1.1172 1.9106 +28297TIP3 H240284 3.174 7.485 3.614 0.5339 -0.2603 0.7390 +28298TIP3 OH240285 8.623 1.784 1.408 -0.0267 -0.2428 0.5690 +28298TIP3 H140286 8.698 1.840 1.388 -0.4409 -0.8329 -3.2403 +28298TIP3 H240287 8.662 1.709 1.454 1.5229 0.0706 -0.1560 +28299TIP3 OH240288 3.532 2.836 0.464 0.0189 0.6843 -0.0845 +28299TIP3 H140289 3.436 2.843 0.464 -0.1455 -0.9666 -1.3983 +28299TIP3 H240290 3.553 2.794 0.381 2.0903 2.8973 -0.7838 +28300TIP3 OH240291 11.496 11.077 22.274 0.4620 -0.2701 0.1275 +28300TIP3 H140292 11.543 11.142 22.327 2.0782 -1.5445 0.3416 +28300TIP3 H240293 11.405 11.084 22.301 0.3175 2.7487 -0.7207 +28301TIP3 OH240294 1.912 5.103 22.663 0.2086 -0.4933 -0.0879 +28301TIP3 H140295 1.870 5.061 22.738 1.4704 -1.1354 0.2871 +28301TIP3 H240296 1.842 5.110 22.597 -0.5515 -1.2431 0.6122 +28302TIP3 OH240297 5.092 3.184 22.429 -0.3257 -0.5809 -0.5939 +28302TIP3 H140298 5.054 3.109 22.475 -0.9223 0.1070 0.0456 +28302TIP3 H240299 5.150 3.144 22.363 0.5297 -1.5839 0.7081 +28303TIP3 OH240300 1.059 3.082 23.369 0.6972 -0.0951 0.1180 +28303TIP3 H140301 1.115 3.154 23.341 1.3733 -0.7798 -0.3204 +28303TIP3 H240302 0.972 3.121 23.376 0.5531 0.2647 -2.5157 +28304TIP3 OH240303 5.681 4.477 20.312 -0.4596 0.0945 0.0187 +28304TIP3 H140304 5.668 4.412 20.381 -0.2690 0.7660 0.6930 +28304TIP3 H240305 5.598 4.524 20.307 -0.0236 0.9733 0.7703 +28305TIP3 OH240306 0.644 8.411 19.779 0.0910 0.1106 -0.4065 +28305TIP3 H140307 0.601 8.361 19.710 1.0021 -0.2457 -0.7354 +28305TIP3 H240308 0.710 8.463 19.734 -0.6045 1.3546 -0.0196 +28306TIP3 OH240309 5.560 6.816 22.782 0.3253 -0.2291 -0.2972 +28306TIP3 H140310 5.470 6.849 22.776 0.1949 -0.4275 0.4337 +28306TIP3 H240311 5.551 6.722 22.793 0.6857 -0.4794 -1.8538 +28307TIP3 OH240312 6.561 4.419 21.183 -0.3014 -0.0032 0.2530 +28307TIP3 H140313 6.607 4.483 21.130 -0.8337 -0.3464 -0.6362 +28307TIP3 H240314 6.520 4.360 21.120 -0.6701 -0.6159 1.0457 +28308TIP3 OH240315 4.338 5.646 23.291 -0.0890 0.1673 -0.1759 +28308TIP3 H140316 4.291 5.720 23.330 1.4292 -0.5595 3.4518 +28308TIP3 H240317 4.413 5.686 23.248 1.4717 0.8758 2.8901 +28309TIP3 OH240318 11.242 2.495 3.388 -0.2352 0.0310 0.8602 +28309TIP3 H140319 11.150 2.518 3.375 0.1513 0.5929 -1.2596 +28309TIP3 H240320 11.283 2.510 3.303 1.8385 -0.1838 1.7530 +28310TIP3 OH240321 4.214 0.808 20.537 -0.3690 -0.4252 -0.6088 +28310TIP3 H140322 4.252 0.888 20.501 -1.5018 -0.3502 -1.6993 +28310TIP3 H240323 4.162 0.771 20.466 -1.2177 -1.2463 0.3915 +28311TIP3 OH240324 1.979 10.254 3.771 0.0639 0.2127 -0.3238 +28311TIP3 H140325 2.050 10.305 3.732 -0.5173 -0.7567 -2.7903 +28311TIP3 H240326 2.023 10.176 3.806 0.2926 -0.2684 -1.6209 +28312TIP3 OH240327 1.312 11.258 0.917 -0.5103 -0.7323 -0.3726 +28312TIP3 H140328 1.397 11.271 0.875 0.0722 -2.0049 0.3143 +28312TIP3 H240329 1.308 11.325 0.985 -0.8082 0.3869 -1.4777 +28313TIP3 OH240330 8.387 5.536 2.746 -0.4264 -0.0161 -0.0682 +28313TIP3 H140331 8.307 5.586 2.761 0.3066 0.8621 1.0518 +28313TIP3 H240332 8.449 5.599 2.710 0.2500 -0.3115 0.5539 +28314TIP3 OH240333 11.688 5.082 22.586 0.2343 0.3132 -0.4581 +28314TIP3 H140334 11.637 5.134 22.525 -0.4159 -0.1821 -0.3568 +28314TIP3 H240335 11.749 5.143 22.626 -1.5435 1.3612 0.8042 +28315TIP3 OH240336 0.804 3.225 21.728 -0.3478 -1.1697 0.1065 +28315TIP3 H140337 0.803 3.130 21.728 -1.0093 -1.1744 -0.5684 +28315TIP3 H240338 0.720 3.250 21.689 -0.1963 -0.3127 0.3043 +28316TIP3 OH240339 5.670 6.747 2.132 -0.1204 0.5461 -0.0473 +28316TIP3 H140340 5.654 6.837 2.104 -0.4262 0.8216 0.9731 +28316TIP3 H240341 5.732 6.713 2.067 -1.6060 0.7963 -1.6524 +28317TIP3 OH240342 5.404 1.775 23.466 -0.1454 -0.2858 -0.0860 +28317TIP3 H140343 5.474 1.838 23.451 0.0011 -0.1469 1.0389 +28317TIP3 H240344 5.364 1.762 23.381 1.1163 -0.2072 -0.7100 +28318TIP3 OH240345 8.891 2.312 1.650 -0.7566 -0.6254 0.2633 +28318TIP3 H140346 8.949 2.325 1.575 0.2478 -1.5029 0.8522 +28318TIP3 H240347 8.804 2.305 1.612 -0.1723 -1.9829 -0.9502 +28319TIP3 OH240348 4.240 9.927 22.788 0.4017 -0.0708 -0.3659 +28319TIP3 H140349 4.193 9.906 22.868 -1.1478 -1.0013 -1.4553 +28319TIP3 H240350 4.292 10.005 22.809 -2.2024 1.4794 0.7263 +28320TIP3 OH240351 9.043 2.368 3.193 0.0990 0.5419 -0.5599 +28320TIP3 H140352 9.058 2.460 3.172 -1.8114 0.8453 -0.8107 +28320TIP3 H240353 9.009 2.330 3.112 -1.5912 0.2726 0.2207 +28321TIP3 OH240354 7.698 5.086 22.496 0.3813 0.0425 0.3873 +28321TIP3 H140355 7.638 5.024 22.453 -0.0959 0.0302 1.0455 +28321TIP3 H240356 7.774 5.033 22.520 -1.4251 -1.2192 4.0672 +28322TIP3 OH240357 6.243 1.605 3.159 0.3830 -0.2933 -0.2659 +28322TIP3 H140358 6.307 1.676 3.153 1.0111 -0.7788 0.4730 +28322TIP3 H240359 6.271 1.554 3.235 -0.1428 -1.2487 -0.6946 +28323TIP3 OH240360 10.163 7.420 22.139 0.2729 -0.4476 -0.4932 +28323TIP3 H140361 10.235 7.463 22.186 -0.9567 -0.0740 1.1471 +28323TIP3 H240362 10.121 7.365 22.205 -3.5387 2.5382 -0.0413 +28324TIP3 OH240363 6.188 3.768 2.312 -0.0158 -0.2198 -0.3346 +28324TIP3 H140364 6.233 3.688 2.339 0.8428 -0.2768 -1.8213 +28324TIP3 H240365 6.110 3.737 2.265 0.2506 -0.1897 -0.8006 +28325TIP3 OH240366 1.220 0.800 1.684 0.7725 0.0255 -0.8273 +28325TIP3 H140367 1.207 0.706 1.684 3.4021 -0.4718 -2.9613 +28325TIP3 H240368 1.205 0.827 1.775 -0.1312 -2.3946 -0.1887 +28326TIP3 OH240369 2.473 5.548 1.468 -0.2782 0.2047 0.1471 +28326TIP3 H140370 2.482 5.506 1.554 0.6196 -1.1482 -0.5602 +28326TIP3 H240371 2.485 5.641 1.485 -1.1068 0.0763 1.6148 +28327TIP3 OH240372 5.123 6.429 4.404 0.2236 -0.2769 -0.3940 +28327TIP3 H140373 5.166 6.511 4.429 -1.7615 1.2917 -1.7918 +28327TIP3 H240374 5.109 6.384 4.487 1.7604 0.5500 0.3755 +28328TIP3 OH240375 7.254 9.852 1.350 0.0483 -0.4509 0.0737 +28328TIP3 H140376 7.294 9.830 1.434 0.4826 -1.7065 -0.4285 +28328TIP3 H240377 7.311 9.809 1.285 -0.7158 -0.1542 -0.8061 +28329TIP3 OH240378 8.491 10.084 3.566 -0.0629 -0.1552 -0.3174 +28329TIP3 H140379 8.579 10.068 3.531 0.4176 -2.2170 1.6325 +28329TIP3 H240380 8.506 10.112 3.656 -1.4237 -2.0603 0.5386 +28330TIP3 OH240381 2.976 10.127 1.632 0.1811 -0.2417 -0.3120 +28330TIP3 H140382 2.973 10.151 1.539 2.2155 -1.6765 -0.8148 +28330TIP3 H240383 3.056 10.170 1.665 -0.1244 -0.3536 0.5938 +28331TIP3 OH240384 1.804 8.410 2.138 -0.0949 0.8461 -0.3963 +28331TIP3 H140385 1.759 8.494 2.143 0.2481 1.1588 -1.9652 +28331TIP3 H240386 1.894 8.433 2.117 -0.3373 0.0612 -2.4619 +28332TIP3 OH240387 2.347 5.342 0.725 0.0550 -0.0177 0.5632 +28332TIP3 H140388 2.271 5.394 0.749 -0.4296 -0.1934 -0.5339 +28332TIP3 H240389 2.332 5.256 0.765 -1.4171 -0.7489 -1.3536 +28333TIP3 OH240390 2.007 0.573 3.428 0.3282 0.1245 0.0299 +28333TIP3 H140391 1.998 0.529 3.513 -4.0350 1.3071 0.4425 +28333TIP3 H240392 1.959 0.516 3.367 0.0225 1.2016 -0.7547 +28334TIP3 OH240393 4.148 5.909 3.493 -0.1803 0.1087 0.3256 +28334TIP3 H140394 4.138 5.958 3.575 -2.3811 0.6157 -0.1604 +28334TIP3 H240395 4.220 5.953 3.448 0.0799 0.7843 1.3526 +28335TIP3 OH240396 2.291 10.461 20.521 0.0219 0.3643 0.2277 +28335TIP3 H140397 2.333 10.456 20.435 0.5081 -0.0117 0.4785 +28335TIP3 H240398 2.356 10.505 20.576 -1.2265 2.8405 -0.1405 +28336TIP3 OH240399 0.221 8.842 21.938 0.3280 0.1088 0.0241 +28336TIP3 H140400 0.126 8.846 21.952 0.5526 -0.9769 2.3507 +28336TIP3 H240401 0.237 8.752 21.910 0.5459 0.7859 -2.2934 +28337TIP3 OH240402 8.724 11.526 19.477 -0.6372 -0.4963 -0.0582 +28337TIP3 H140403 8.680 11.446 19.505 1.3978 -0.6821 3.0825 +28337TIP3 H240404 8.817 11.505 19.480 -0.1062 1.2500 -1.8213 +28338TIP3 OH240405 0.849 3.605 1.060 0.2827 0.2077 0.1135 +28338TIP3 H140406 0.849 3.671 1.129 -0.0797 0.6047 -0.2616 +28338TIP3 H240407 0.757 3.589 1.041 0.3460 -0.9488 0.7029 +28339TIP3 OH240408 1.534 8.749 0.162 0.2822 -0.0629 0.0756 +28339TIP3 H140409 1.589 8.786 0.093 -0.3427 0.2285 -0.2784 +28339TIP3 H240410 1.467 8.816 0.178 0.5636 -0.0173 1.1507 +28340TIP3 OH240411 2.762 6.538 19.973 -0.0963 -0.2465 0.2040 +28340TIP3 H140412 2.829 6.488 19.928 -0.3348 0.4423 -0.9618 +28340TIP3 H240413 2.680 6.492 19.955 -0.1114 -0.3271 0.4731 +28341TIP3 OH240414 3.536 6.582 23.498 -0.1797 -0.1268 0.0645 +28341TIP3 H140415 3.531 6.611 23.590 -0.4288 -0.0064 0.0138 +28341TIP3 H240416 3.502 6.493 23.499 0.5245 -0.4009 0.2085 +28342TIP3 OH240417 9.747 5.735 0.744 0.2660 -0.8516 0.0619 +28342TIP3 H140418 9.792 5.738 0.660 1.0440 2.2497 0.4796 +28342TIP3 H240419 9.811 5.695 0.803 1.0226 0.0005 -0.1567 +28343TIP3 OH240420 7.757 7.098 23.076 -0.0157 0.2624 -0.5649 +28343TIP3 H140421 7.759 7.121 23.169 0.7000 -0.8965 -0.2770 +28343TIP3 H240422 7.667 7.067 23.061 -0.0241 0.0922 -0.1696 +28344TIP3 OH240423 5.108 7.901 0.005 0.1121 0.1204 -0.3139 +28344TIP3 H140424 5.077 7.984 0.042 -0.2076 0.2581 -0.8861 +28344TIP3 H240425 5.188 7.925 -0.042 -0.4089 0.2505 -1.1483 +28345TIP3 OH240426 8.258 7.867 1.112 0.0259 0.5966 0.6208 +28345TIP3 H140427 8.239 7.960 1.098 -1.4388 0.2296 -0.0199 +28345TIP3 H240428 8.204 7.843 1.187 2.6400 0.9147 2.7280 +28346TIP3 OH240429 8.835 9.327 21.660 -0.3497 0.6820 -0.0536 +28346TIP3 H140430 8.864 9.418 21.649 -1.4807 1.1696 0.8132 +28346TIP3 H240431 8.911 9.274 21.633 -0.0024 1.8612 -1.5056 +28347TIP3 OH240432 0.523 11.280 22.429 0.1525 0.4664 0.2152 +28347TIP3 H140433 0.523 11.310 22.338 1.0119 0.6741 0.2737 +28347TIP3 H240434 0.605 11.314 22.465 -0.8310 1.6108 1.4824 +28348TIP3 OH240435 5.623 10.675 21.611 0.8654 -0.3710 0.3537 +28348TIP3 H140436 5.569 10.675 21.532 -0.1745 1.8286 0.9759 +28348TIP3 H240437 5.703 10.629 21.585 -0.4657 -1.9773 -1.1748 +28349TIP3 OH240438 3.988 2.012 20.114 0.1276 0.0110 0.9686 +28349TIP3 H140439 3.958 1.953 20.045 -0.8002 1.7749 -0.2311 +28349TIP3 H240440 4.084 2.011 20.108 0.0910 2.2429 -2.3741 +28350TIP3 OH240441 8.955 7.722 22.417 -0.3022 0.0006 -0.4140 +28350TIP3 H140442 8.978 7.754 22.504 -0.0022 1.9953 -1.1616 +28350TIP3 H240443 8.890 7.785 22.385 -0.0994 -0.4516 -1.7800 +28351TIP3 OH240444 9.264 10.715 3.347 0.2643 -0.3481 -0.1452 +28351TIP3 H140445 9.284 10.642 3.289 0.3231 -0.2049 -0.3043 +28351TIP3 H240446 9.350 10.749 3.374 0.2406 -0.5425 0.1881 +28352TIP3 OH240447 11.645 7.049 1.602 -0.2584 -0.3942 -0.3416 +28352TIP3 H140448 11.603 7.060 1.517 -0.6488 -1.4742 -0.3048 +28352TIP3 H240449 11.590 6.986 1.648 -0.2980 0.5025 0.8883 +28353TIP3 OH240450 4.981 9.753 1.268 -0.2151 0.1075 0.0025 +28353TIP3 H140451 5.030 9.750 1.186 0.8095 -0.7365 0.6167 +28353TIP3 H240452 4.943 9.840 1.270 -1.0361 -0.1806 -1.8025 +28354TIP3 OH240453 5.210 1.813 22.588 0.3511 0.1628 -0.1202 +28354TIP3 H140454 5.274 1.782 22.524 1.3461 1.1117 0.3765 +28354TIP3 H240455 5.168 1.733 22.620 0.5865 -0.4005 -1.1825 +28355TIP3 OH240456 3.502 7.295 2.532 -0.0560 0.2029 0.5574 +28355TIP3 H140457 3.478 7.245 2.454 -1.1014 0.0808 0.9292 +28355TIP3 H240458 3.479 7.385 2.512 0.7823 0.3660 0.2993 +28356TIP3 OH240459 1.273 7.482 23.000 -0.3238 0.2244 -0.4790 +28356TIP3 H140460 1.301 7.451 23.086 -0.0945 0.7099 -0.3710 +28356TIP3 H240461 1.354 7.496 22.952 -0.3985 0.9818 -0.4003 +28357TIP3 OH240462 2.081 1.653 21.113 0.4520 0.0015 -0.0205 +28357TIP3 H140463 2.077 1.638 21.208 -1.3056 -1.5083 -0.2677 +28357TIP3 H240464 1.994 1.629 21.082 0.9672 0.5779 -2.0182 +28358TIP3 OH240465 7.952 7.459 0.577 0.0361 0.0610 -0.1770 +28358TIP3 H140466 7.885 7.519 0.610 -0.0661 -0.1646 0.0309 +28358TIP3 H240467 7.931 7.449 0.484 0.2832 0.6439 -0.3021 +28359TIP3 OH240468 10.315 0.777 22.269 0.0749 -0.0012 -0.5305 +28359TIP3 H140469 10.330 0.841 22.200 0.2620 0.8874 0.3170 +28359TIP3 H240470 10.338 0.822 22.350 -1.3945 -0.5797 0.2564 +28360TIP3 OH240471 0.431 3.933 0.814 -0.1964 -0.3644 -0.1367 +28360TIP3 H140472 0.339 3.908 0.811 -0.2289 -0.3894 0.8597 +28360TIP3 H240473 0.435 4.006 0.876 0.2638 0.5270 -1.1819 +28361TIP3 OH240474 7.954 1.431 20.790 -0.1085 0.2862 -0.0150 +28361TIP3 H140475 7.913 1.506 20.747 -0.6055 1.3048 2.1068 +28361TIP3 H240476 7.990 1.466 20.871 1.1852 -1.4588 0.2436 +28362TIP3 OH240477 3.538 1.422 21.585 -0.0325 -0.2515 0.0246 +28362TIP3 H140478 3.513 1.504 21.542 1.3675 0.9491 1.3368 +28362TIP3 H240479 3.492 1.425 21.669 -0.5317 -1.1767 -0.2091 +28363TIP3 OH240480 5.065 5.865 1.894 0.3139 0.2627 -0.3439 +28363TIP3 H140481 5.104 5.901 1.814 2.7015 -0.2778 0.4945 +28363TIP3 H240482 5.121 5.791 1.917 -0.5189 0.1848 1.6265 +28364TIP3 OH240483 8.971 6.250 1.524 0.2684 0.2804 -0.3845 +28364TIP3 H140484 9.016 6.313 1.467 -0.1727 0.9727 0.0179 +28364TIP3 H240485 9.002 6.272 1.612 3.4555 -2.8164 -0.5368 +28365TIP3 OH240486 6.432 0.412 1.380 -0.4820 -0.0804 -0.4662 +28365TIP3 H140487 6.525 0.415 1.361 0.0279 -3.2530 0.8651 +28365TIP3 H240488 6.426 0.429 1.474 -1.1492 -0.6333 -0.3981 +28366TIP3 OH240489 2.823 2.918 19.973 0.5039 0.4286 -0.0163 +28366TIP3 H140490 2.749 2.950 20.025 1.1265 3.1847 -0.6960 +28366TIP3 H240491 2.787 2.906 19.885 0.6253 0.8666 -0.1300 +28367TIP3 OH240492 4.592 5.615 20.025 -0.1018 0.3481 0.3114 +28367TIP3 H140493 4.516 5.672 20.019 -0.1531 0.4867 1.7374 +28367TIP3 H240494 4.636 5.623 19.941 -1.9294 -0.1561 -0.7470 +28368TIP3 OH240495 9.522 9.819 3.554 -0.0538 -0.1252 0.2108 +28368TIP3 H140496 9.503 9.838 3.646 1.6232 1.1205 0.3488 +28368TIP3 H240497 9.581 9.744 3.557 -0.6880 -0.6338 0.0889 +28369TIP3 OH240498 3.245 6.618 20.611 -0.0968 -0.1912 0.2310 +28369TIP3 H140499 3.306 6.682 20.574 0.3796 -0.3063 0.8149 +28369TIP3 H240500 3.228 6.649 20.699 0.3038 -0.9759 0.5912 +28370TIP3 OH240501 11.456 1.303 21.200 0.0575 1.1702 -0.5966 +28370TIP3 H140502 11.395 1.375 21.213 -0.9804 -0.0620 1.9929 +28370TIP3 H240503 11.512 1.304 21.278 0.2558 -0.5651 -0.6769 +28371TIP3 OH240504 0.569 4.194 0.650 -0.1237 -0.6353 0.0817 +28371TIP3 H140505 0.583 4.206 0.744 0.2477 0.2240 -0.0785 +28371TIP3 H240506 0.509 4.264 0.625 -0.0126 -0.6996 -0.3785 +28372TIP3 OH240507 4.340 6.117 1.267 0.6375 0.2506 0.2480 +28372TIP3 H140508 4.275 6.079 1.208 2.9425 -0.4146 -2.0465 +28372TIP3 H240509 4.396 6.044 1.292 1.6847 1.1173 0.5448 +28373TIP3 OH240510 11.174 6.332 2.206 0.4210 -0.5347 -0.5284 +28373TIP3 H140511 11.150 6.367 2.291 -1.2586 -0.4121 -1.0119 +28373TIP3 H240512 11.260 6.294 2.219 -0.0390 -1.0420 1.3748 +28374TIP3 OH240513 3.026 10.015 22.899 -0.4983 0.3084 0.6145 +28374TIP3 H140514 3.036 9.954 22.972 0.1624 -0.6449 -0.2402 +28374TIP3 H240515 2.960 9.974 22.843 0.3986 0.0239 -0.2774 +28375TIP3 OH240516 7.428 4.235 21.506 0.2874 -0.0701 1.0245 +28375TIP3 H140517 7.455 4.326 21.517 0.7013 -0.4115 3.2776 +28375TIP3 H240518 7.357 4.222 21.569 -0.2609 -1.1346 0.2352 +28376TIP3 OH240519 9.996 1.468 0.033 -0.4121 0.3383 -0.7018 +28376TIP3 H140520 9.934 1.519 0.085 0.0952 0.0046 0.2746 +28376TIP3 H240521 9.941 1.410 -0.020 -0.9424 0.3370 -0.1646 +28377TIP3 OH240522 2.524 2.532 4.502 0.6630 -0.5983 0.1324 +28377TIP3 H140523 2.511 2.585 4.423 0.8323 0.2290 0.6408 +28377TIP3 H240524 2.445 2.477 4.507 -0.6866 1.2828 0.8300 +28378TIP3 OH240525 0.005 3.108 20.445 -0.6724 -0.0881 -0.1435 +28378TIP3 H140526 0.092 3.146 20.443 0.1147 -1.5851 1.8831 +28378TIP3 H240527 -0.037 3.147 20.522 -1.3716 -0.1810 -0.4744 +28379TIP3 OH240528 10.681 6.981 0.933 0.2446 -0.1710 -0.1883 +28379TIP3 H140529 10.607 7.039 0.952 -0.7684 -0.4211 -2.9334 +28379TIP3 H240530 10.729 7.025 0.864 0.5441 -1.6927 -0.9996 +28380TIP3 OH240531 1.128 6.230 19.385 0.1605 0.0105 0.1348 +28380TIP3 H140532 1.088 6.317 19.377 -1.6463 -0.5399 2.1312 +28380TIP3 H240533 1.073 6.173 19.332 -0.3346 -0.3462 1.0037 +28381TIP3 OH240534 3.116 7.516 21.634 0.3874 -0.5176 -0.5962 +28381TIP3 H140535 3.129 7.592 21.691 -1.5096 -1.8316 1.7638 +28381TIP3 H240536 3.064 7.549 21.561 -0.5291 0.4629 0.4592 +28382TIP3 OH240537 4.744 8.715 1.040 0.6570 -0.4371 0.0600 +28382TIP3 H140538 4.655 8.724 1.073 1.8204 -0.2371 3.5916 +28382TIP3 H240539 4.775 8.805 1.028 0.7833 -0.4750 0.0939 +28383TIP3 OH240540 2.018 0.646 1.225 0.1990 0.1424 -0.1873 +28383TIP3 H140541 2.071 0.640 1.145 2.3842 0.5599 1.1366 +28383TIP3 H240542 2.025 0.560 1.265 -0.3202 0.1471 -0.0786 +28384TIP3 OH240543 0.813 7.464 2.394 -0.1514 0.2757 0.6093 +28384TIP3 H140544 0.878 7.411 2.348 -0.0403 1.8733 -1.1979 +28384TIP3 H240545 0.746 7.401 2.420 1.1090 -1.0950 0.6871 +28385TIP3 OH240546 5.782 3.013 2.418 0.3325 -0.0355 0.1686 +28385TIP3 H140547 5.770 3.101 2.454 2.3767 -0.9809 3.6198 +28385TIP3 H240548 5.745 2.955 2.484 -0.3681 -1.8629 -1.7225 +28386TIP3 OH240549 10.898 4.521 3.603 0.7276 0.3165 -0.7071 +28386TIP3 H140550 10.912 4.428 3.585 0.6010 0.1629 -0.0479 +28386TIP3 H240551 10.854 4.554 3.525 0.9301 -0.1375 -1.0182 +28387TIP3 OH240552 2.962 8.484 2.569 -0.4703 -0.8565 0.9383 +28387TIP3 H140553 3.035 8.545 2.571 -2.2973 1.4227 1.4830 +28387TIP3 H240554 2.979 8.430 2.492 1.2356 0.2796 0.4502 +28388TIP3 OH240555 0.897 9.077 1.191 -0.0566 -0.5594 -0.2716 +28388TIP3 H140556 0.863 9.009 1.250 -1.7254 1.9781 1.9395 +28388TIP3 H240557 0.979 9.104 1.231 -0.1575 -0.2494 -0.2705 +28389TIP3 OH240558 7.350 7.996 0.153 0.0972 0.2919 0.0421 +28389TIP3 H140559 7.268 7.948 0.165 0.8962 -1.4220 -0.9777 +28389TIP3 H240560 7.335 8.052 0.077 -0.2466 0.2998 0.1143 +28390TIP3 OH240561 10.524 4.692 4.168 0.0057 -0.0999 -0.6481 +28390TIP3 H140562 10.493 4.697 4.258 -1.0539 -1.7382 -0.8894 +28390TIP3 H240563 10.444 4.694 4.115 0.5518 -0.2944 -1.4976 +28391TIP3 OH240564 0.267 3.096 1.525 0.0914 -0.2515 0.0590 +28391TIP3 H140565 0.332 3.038 1.484 0.0324 -0.2974 0.0304 +28391TIP3 H240566 0.314 3.137 1.598 -0.2581 -1.3896 0.9531 +28392TIP3 OH240567 8.690 4.227 2.244 -0.1166 -0.2907 -0.8798 +28392TIP3 H140568 8.702 4.181 2.327 -1.7060 -0.1114 -0.5193 +28392TIP3 H240569 8.688 4.319 2.268 0.2987 -0.1849 -1.2409 +28393TIP3 OH240570 4.676 11.074 1.196 -0.1292 0.1487 -0.2973 +28393TIP3 H140571 4.696 11.069 1.102 -0.1822 1.1855 -0.3706 +28393TIP3 H240572 4.755 11.111 1.235 -0.5489 0.8322 -0.0927 +28394TIP3 OH240573 3.905 1.764 3.035 -0.4798 0.3721 0.1634 +28394TIP3 H140574 3.867 1.715 3.107 -0.6917 -1.0494 -0.8733 +28394TIP3 H240575 3.830 1.807 2.994 -0.3495 1.2429 0.8111 +28395TIP3 OH240576 4.980 1.360 0.677 -0.6024 -0.8032 0.3690 +28395TIP3 H140577 4.907 1.307 0.645 -0.5949 -1.0022 0.6774 +28395TIP3 H240578 4.968 1.361 0.772 -1.0266 0.3666 0.3219 +28396TIP3 OH240579 11.038 0.725 21.492 -0.5356 -0.3257 -0.0446 +28396TIP3 H140580 11.117 0.759 21.449 0.2358 -0.1400 1.4669 +28396TIP3 H240581 11.052 0.630 21.495 -1.0173 -0.4354 -1.0065 +28397TIP3 OH240582 2.280 5.444 20.532 0.4440 0.1688 0.2496 +28397TIP3 H140583 2.318 5.525 20.498 -0.5627 0.2771 -0.6817 +28397TIP3 H240584 2.297 5.379 20.464 1.2310 -0.4160 0.9822 +28398TIP3 OH240585 0.544 8.335 21.573 -0.7707 0.0985 -0.6311 +28398TIP3 H140586 0.449 8.336 21.555 -0.8959 0.7631 0.0230 +28398TIP3 H240587 0.552 8.371 21.661 0.0303 -0.7612 -0.3379 +28399TIP3 OH240588 5.759 11.130 0.404 0.4425 -0.4998 0.0799 +28399TIP3 H140589 5.686 11.142 0.464 1.3110 -1.6705 1.4135 +28399TIP3 H240590 5.819 11.202 0.425 0.3371 -0.3731 -0.0432 +28400TIP3 OH240591 4.265 5.015 21.274 -0.3827 0.2018 -0.3619 +28400TIP3 H140592 4.336 4.979 21.221 -0.2179 0.3322 -0.2313 +28400TIP3 H240593 4.305 5.087 21.322 0.2046 -1.6436 2.1043 +28401TIP3 OH240594 4.335 7.453 0.894 0.1827 0.6043 0.4366 +28401TIP3 H140595 4.371 7.478 0.979 1.3997 3.0224 -0.6867 +28401TIP3 H240596 4.411 7.432 0.841 -0.5296 -0.4451 -0.2040 +28402TIP3 OH240597 1.846 7.797 21.730 0.5167 -0.2949 0.1604 +28402TIP3 H140598 1.903 7.863 21.769 2.9949 -1.6048 -0.9567 +28402TIP3 H240599 1.774 7.846 21.692 1.7093 1.6656 0.2845 +28403TIP3 OH240600 7.427 11.046 23.189 -0.1507 -0.0741 0.2186 +28403TIP3 H140601 7.354 11.054 23.251 -1.0360 0.3646 -0.8421 +28403TIP3 H240602 7.433 10.952 23.170 -1.3381 0.0074 -0.6910 +28404TIP3 OH240603 10.199 6.628 0.668 0.3455 -0.3594 0.5930 +28404TIP3 H140604 10.119 6.639 0.720 -0.0221 -0.8258 0.1320 +28404TIP3 H240605 10.203 6.706 0.613 -1.2987 -1.5577 -1.3842 +28405TIP3 OH240606 7.635 5.629 19.142 -0.6648 0.4161 -0.0119 +28405TIP3 H140607 7.583 5.671 19.074 -0.0544 0.5026 -0.4377 +28405TIP3 H240608 7.627 5.535 19.125 0.0406 0.4606 -0.6319 +28406TIP3 OH240609 7.476 7.341 3.593 -0.8821 0.2396 -0.0048 +28406TIP3 H140610 7.471 7.264 3.535 -3.6364 -0.5964 1.1472 +28406TIP3 H240611 7.507 7.306 3.676 -0.2673 0.7792 0.0005 +28407TIP3 OH240612 10.714 5.872 2.148 -0.0184 0.0684 0.0561 +28407TIP3 H140613 10.657 5.947 2.130 0.6080 0.0862 -2.1381 +28407TIP3 H240614 10.697 5.811 2.076 0.0304 -1.5872 1.4103 +28408TIP3 OH240615 8.661 4.249 0.678 0.2629 0.2316 0.2531 +28408TIP3 H140616 8.581 4.299 0.658 0.6714 0.5200 -0.6846 +28408TIP3 H240617 8.725 4.278 0.613 0.8524 -0.6917 0.4014 +28409TIP3 OH240618 10.798 4.341 21.070 0.5514 -0.0323 -0.0047 +28409TIP3 H140619 10.810 4.416 21.013 1.5272 1.6927 2.3248 +28409TIP3 H240620 10.724 4.365 21.127 1.1772 -0.5944 1.0813 +28410TIP3 OH240621 0.722 8.180 21.437 -0.3395 0.1157 0.5057 +28410TIP3 H140622 0.695 8.218 21.520 -0.4003 1.0507 0.0631 +28410TIP3 H240623 0.796 8.233 21.409 -0.8020 0.2922 -0.4179 +28411TIP3 OH240624 8.681 4.186 1.157 -0.3044 0.3469 0.1498 +28411TIP3 H140625 8.637 4.175 1.241 0.2534 0.5481 0.4790 +28411TIP3 H240626 8.660 4.276 1.131 -0.1401 0.4266 0.2836 +28412TIP3 OH240627 1.357 5.288 0.689 -0.0433 0.1325 -0.2946 +28412TIP3 H140628 1.339 5.382 0.687 -1.5774 -0.1268 0.0850 +28412TIP3 H240629 1.397 5.269 0.604 0.7295 1.1975 -0.1905 +28413TIP3 OH240630 8.134 5.111 1.855 0.9505 -0.5960 -0.1639 +28413TIP3 H140631 8.044 5.098 1.826 1.2863 0.0911 -1.6256 +28413TIP3 H240632 8.128 5.176 1.925 0.4717 1.1878 -1.7873 +28414TIP3 OH240633 6.633 6.891 0.524 -0.6045 0.3235 0.0477 +28414TIP3 H140634 6.558 6.872 0.469 -0.9100 0.9839 0.2231 +28414TIP3 H240635 6.625 6.830 0.598 0.8151 -1.8806 -1.4769 +28415TIP3 OH240636 8.495 7.621 4.635 0.5423 0.1014 0.7836 +28415TIP3 H140637 8.563 7.682 4.607 0.6832 -0.1060 0.6652 +28415TIP3 H240638 8.428 7.676 4.676 -0.1647 0.5415 -0.8718 +28416TIP3 OH240639 4.286 0.214 16.965 -0.0925 -0.2422 0.9548 +28416TIP3 H140640 4.377 0.185 16.959 0.5240 1.3929 1.7441 +28416TIP3 H240641 4.256 0.181 17.050 0.5050 1.0550 1.7033 +28417TIP3 OH240642 10.538 5.213 22.763 0.2307 0.0774 -0.4010 +28417TIP3 H140643 10.483 5.271 22.711 -1.9636 -0.7980 0.8300 +28417TIP3 H240644 10.554 5.261 22.844 0.2214 -0.1728 -0.2496 +28418TIP3 OH240645 11.299 7.666 0.506 0.4507 0.0979 -0.1792 +28418TIP3 H140646 11.252 7.744 0.476 1.0742 0.7942 0.5718 +28418TIP3 H240647 11.378 7.663 0.451 1.2266 0.9502 0.8379 +28419TIP3 OH240648 3.859 6.695 2.679 -0.4950 -0.2405 -1.0210 +28419TIP3 H140649 3.869 6.641 2.600 0.6330 -2.6189 0.6023 +28419TIP3 H240650 3.941 6.682 2.726 -1.4934 0.3217 0.9723 +28420TIP3 OH240651 4.440 11.470 4.089 0.5014 -0.3883 -0.1448 +28420TIP3 H140652 4.475 11.559 4.092 0.3427 -0.3335 2.2391 +28420TIP3 H240653 4.450 11.437 4.179 -3.1024 -1.3040 0.0989 +28421TIP3 OH240654 2.698 11.526 1.164 0.2436 0.1463 0.2437 +28421TIP3 H140655 2.753 11.601 1.188 -0.0778 0.3235 0.4344 +28421TIP3 H240656 2.676 11.486 1.248 0.1465 0.0301 0.1615 +28422TIP3 OH240657 6.786 5.268 22.389 0.1138 0.5135 0.1785 +28422TIP3 H140658 6.802 5.305 22.302 2.1418 1.7144 0.9847 +28422TIP3 H240659 6.764 5.177 22.372 -1.2108 1.1147 -1.6630 +28423TIP3 OH240660 8.487 10.647 2.814 -0.2124 -0.0753 -0.2624 +28423TIP3 H140661 8.560 10.662 2.873 0.5864 -1.2781 -0.8990 +28423TIP3 H240662 8.527 10.642 2.727 -1.3180 1.3315 -0.8945 +28424TIP3 OH240663 5.583 3.562 1.282 0.4432 0.1924 -0.4437 +28424TIP3 H140664 5.648 3.533 1.345 -0.4063 -0.2978 0.2171 +28424TIP3 H240665 5.509 3.503 1.293 -0.1881 0.8298 -1.0777 +28425TIP3 OH240666 3.817 8.448 20.985 -0.0738 0.4843 0.5477 +28425TIP3 H140667 3.809 8.536 21.023 1.4442 0.2472 1.5075 +28425TIP3 H240668 3.727 8.424 20.961 -0.4793 2.4227 -0.0726 +28426TIP3 OH240669 0.894 0.945 3.149 -0.3397 -0.5349 0.3736 +28426TIP3 H140670 0.917 0.995 3.071 -0.2073 -0.2031 0.6230 +28426TIP3 H240671 0.799 0.934 3.143 -0.0850 -2.5580 -1.0421 +28427TIP3 OH240672 1.745 1.517 19.520 -0.1455 -0.0306 -0.0036 +28427TIP3 H140673 1.784 1.603 19.504 0.2025 -0.0374 0.7241 +28427TIP3 H240674 1.728 1.481 19.433 0.9496 0.2179 -0.3370 +28428TIP3 OH240675 6.243 3.641 21.433 -0.3631 0.4813 -0.1354 +28428TIP3 H140676 6.190 3.720 21.422 -1.2988 -0.4814 -3.7759 +28428TIP3 H240677 6.332 3.673 21.444 -0.9671 2.0451 0.5606 +28429TIP3 OH240678 4.308 8.163 3.144 -0.5702 -0.1071 0.2451 +28429TIP3 H140679 4.253 8.239 3.126 -0.1648 0.2705 0.5911 +28429TIP3 H240680 4.252 8.105 3.196 -0.1466 0.9955 2.0245 +28430TIP3 OH240681 7.102 4.177 19.478 0.2298 -0.3419 0.1188 +28430TIP3 H140682 7.108 4.130 19.395 -0.0089 0.8141 -0.5732 +28430TIP3 H240683 7.009 4.199 19.487 0.2001 -0.7203 0.8573 +28431TIP3 OH240684 0.767 0.407 1.033 -0.5548 -0.7851 0.1087 +28431TIP3 H140685 0.859 0.427 1.014 -0.4342 -1.0795 0.3817 +28431TIP3 H240686 0.724 0.412 0.948 -0.8185 2.0532 0.2872 +28432TIP3 OH240687 0.805 4.160 19.061 0.2647 0.1216 0.3005 +28432TIP3 H140688 0.857 4.143 18.983 -0.1657 0.6413 -0.1084 +28432TIP3 H240689 0.825 4.088 19.120 -0.3868 -0.9875 -0.7948 +28433TIP3 OH240690 1.727 10.948 1.064 0.1128 -0.4281 0.5314 +28433TIP3 H140691 1.762 10.939 1.153 1.3733 -0.4145 0.0576 +28433TIP3 H240692 1.721 11.043 1.051 0.2707 -0.4255 0.4743 +28434TIP3 OH240693 2.957 7.917 1.726 0.0612 -1.0864 -0.1556 +28434TIP3 H140694 2.958 7.868 1.808 0.5458 -1.2002 -0.2286 +28434TIP3 H240695 2.930 8.005 1.751 1.2540 -0.8237 0.2995 +28435TIP3 OH240696 10.527 10.012 0.589 -0.2779 -0.0064 -0.4555 +28435TIP3 H140697 10.484 10.001 0.674 0.1656 0.4613 -0.1693 +28435TIP3 H240698 10.615 10.043 0.610 0.8280 -2.5848 -0.9563 +28436TIP3 OH240699 3.794 2.873 20.473 0.3160 -0.0165 0.2954 +28436TIP3 H140700 3.790 2.949 20.415 -2.6501 -1.0236 -1.0326 +28436TIP3 H240701 3.703 2.859 20.499 1.2261 -1.2085 3.1472 +28437TIP3 OH240702 7.618 11.311 23.322 -0.2903 -0.6877 -0.1888 +28437TIP3 H140703 7.683 11.372 23.285 -1.3787 0.0599 -0.9331 +28437TIP3 H240704 7.641 11.226 23.285 -0.2811 -0.2624 -1.1820 +28438TIP3 OH240705 11.309 2.808 21.550 -0.3809 -0.1928 0.4172 +28438TIP3 H140706 11.220 2.817 21.583 -0.4162 -2.2012 1.0131 +28438TIP3 H240707 11.299 2.794 21.456 -0.4896 1.9879 0.0387 +28439TIP3 OH240708 5.916 2.802 22.218 -0.2817 -0.4417 0.1518 +28439TIP3 H140709 5.999 2.770 22.181 1.2799 -0.2755 3.1877 +28439TIP3 H240710 5.852 2.735 22.195 0.7030 -0.7563 -1.9719 +28440TIP3 OH240711 1.618 6.652 21.228 -0.3736 -0.1741 0.3473 +28440TIP3 H140712 1.680 6.614 21.290 -0.7615 0.1816 0.9689 +28440TIP3 H240713 1.652 6.628 21.142 0.0799 -0.8354 0.6979 +28441TIP3 OH240714 10.325 5.602 0.377 0.2362 -0.1541 0.0458 +28441TIP3 H140715 10.356 5.653 0.451 1.4646 -0.6445 -0.1118 +28441TIP3 H240716 10.388 5.621 0.307 -0.7219 0.0557 -0.7792 +28442TIP3 OH240717 9.775 3.587 21.095 -0.3819 0.2738 -0.1580 +28442TIP3 H140718 9.729 3.607 21.177 0.4055 0.7238 0.1920 +28442TIP3 H240719 9.828 3.665 21.078 -1.2689 0.5731 -1.6280 +28443TIP3 OH240720 5.795 1.416 23.226 0.5153 0.3199 0.5752 +28443TIP3 H140721 5.779 1.322 23.229 -1.2082 0.5814 0.5902 +28443TIP3 H240722 5.756 1.450 23.307 -3.2861 1.5650 -1.4963 +28444TIP3 OH240723 2.555 2.982 22.894 -0.2819 0.2019 0.3311 +28444TIP3 H140724 2.573 2.914 22.958 1.1631 0.9737 0.7866 +28444TIP3 H240725 2.546 3.062 22.946 -0.3490 0.6310 -0.3292 +28445TIP3 OH240726 3.053 1.318 21.286 0.2627 0.2387 0.1627 +28445TIP3 H140727 3.039 1.272 21.203 -1.1943 0.6572 0.1544 +28445TIP3 H240728 3.146 1.339 21.286 0.5585 -0.9376 -0.7462 +28446TIP3 OH240729 4.925 3.992 0.182 0.5267 0.4159 0.4543 +28446TIP3 H140730 4.931 3.913 0.236 0.3298 -0.8129 -1.2161 +28446TIP3 H240731 4.842 4.033 0.209 0.5838 0.0170 1.2773 +28447TIP3 OH240732 6.683 3.847 0.858 0.1248 0.7594 0.3491 +28447TIP3 H140733 6.635 3.852 0.776 1.0084 -1.8407 -0.4344 +28447TIP3 H240734 6.746 3.919 0.855 -0.9137 1.6410 -0.5107 +28448TIP3 OH240735 4.566 6.559 3.464 0.5462 0.4021 -0.3490 +28448TIP3 H140736 4.485 6.574 3.414 -0.2692 1.5693 1.2195 +28448TIP3 H240737 4.551 6.476 3.509 1.6580 -1.1414 -2.6227 +28449TIP3 OH240738 10.457 2.416 3.507 0.6160 -0.3098 -0.1862 +28449TIP3 H140739 10.400 2.375 3.442 -0.3652 1.1410 -0.2695 +28449TIP3 H240740 10.407 2.415 3.588 1.0846 -0.3810 0.1104 +28450TIP3 OH240741 4.739 2.753 1.918 -0.6810 0.0331 0.1562 +28450TIP3 H140742 4.661 2.805 1.902 0.9212 2.5011 -0.1728 +28450TIP3 H240743 4.794 2.767 1.841 1.7291 1.6372 2.0271 +28451TIP3 OH240744 7.992 6.256 0.255 0.2128 0.4437 0.0233 +28451TIP3 H140745 7.992 6.266 0.159 -3.2757 1.1332 -0.0450 +28451TIP3 H240746 7.950 6.172 0.270 -0.4341 0.9097 0.9185 +28452TIP3 OH240747 2.034 5.970 20.571 -0.2536 0.0284 0.1996 +28452TIP3 H140748 2.088 6.025 20.514 -0.9435 0.7725 0.2429 +28452TIP3 H240749 1.999 6.031 20.636 0.4039 -0.7716 1.3601 +28453TIP3 OH240750 2.959 4.546 0.633 -0.0527 0.2139 0.1039 +28453TIP3 H140751 3.034 4.601 0.659 0.4335 -0.9140 1.1481 +28453TIP3 H240752 2.928 4.586 0.552 2.1548 0.2912 -0.7761 +28454TIP3 OH240753 11.199 9.597 23.516 -0.6282 0.8037 -0.0535 +28454TIP3 H140754 11.127 9.613 23.577 -1.0603 0.6437 -0.5217 +28454TIP3 H240755 11.193 9.504 23.496 -1.0896 1.0552 -1.1078 +28455TIP3 OH240756 5.093 2.628 2.914 -0.3198 0.2941 -0.3439 +28455TIP3 H140757 5.144 2.690 2.965 -0.8067 0.9478 -0.6355 +28455TIP3 H240758 5.021 2.602 2.971 -1.6857 2.1235 -1.1517 +28456TIP3 OH240759 11.285 4.913 21.191 0.5101 -0.9232 -0.2543 +28456TIP3 H140760 11.350 4.872 21.134 0.7481 -1.6343 0.5170 +28456TIP3 H240761 11.209 4.927 21.134 1.5941 0.7479 -1.4241 +28457TIP3 OH240762 5.299 5.547 21.722 -0.3428 0.1088 -0.2903 +28457TIP3 H140763 5.221 5.546 21.666 -1.9221 0.9804 1.7466 +28457TIP3 H240764 5.266 5.522 21.808 2.0925 -1.7488 0.1823 +28458TIP3 OH240765 3.928 9.735 22.146 -0.1498 0.0333 0.1582 +28458TIP3 H140766 3.946 9.820 22.105 1.1283 -0.1526 0.2802 +28458TIP3 H240767 3.871 9.690 22.084 -0.9518 1.0239 0.1502 +28459TIP3 OH240768 5.908 6.263 19.937 -0.1993 0.0242 0.0570 +28459TIP3 H140769 5.893 6.287 19.845 -1.7701 0.6613 0.4493 +28459TIP3 H240770 5.976 6.196 19.933 0.1881 0.4565 -1.5211 +28460TIP3 OH240771 2.426 2.411 2.618 -0.5201 0.7883 0.1806 +28460TIP3 H140772 2.343 2.451 2.644 -0.5289 0.5730 0.4848 +28460TIP3 H240773 2.473 2.396 2.700 -0.7858 -0.4172 0.1309 +28461TIP3 OH240774 0.099 1.492 20.760 0.0801 -0.2298 -0.0735 +28461TIP3 H140775 0.144 1.519 20.840 3.1183 0.8795 -1.9640 +28461TIP3 H240776 0.092 1.397 20.767 3.4043 -0.5728 0.1596 +28462TIP3 OH240777 4.304 4.837 20.738 0.0354 0.6299 -0.1592 +28462TIP3 H140778 4.374 4.772 20.735 -0.9416 -0.5260 0.7420 +28462TIP3 H240779 4.328 4.894 20.811 0.5128 0.8169 -0.4597 +28463TIP3 OH240780 4.289 7.171 0.590 -0.1604 0.0833 -0.2460 +28463TIP3 H140781 4.218 7.111 0.612 -1.0428 -0.1585 -3.2387 +28463TIP3 H240782 4.349 7.119 0.537 0.9525 0.9525 0.1182 +28464TIP3 OH240783 8.834 8.782 3.494 -0.1021 0.0618 -0.4214 +28464TIP3 H140784 8.873 8.787 3.582 -1.0373 -1.1242 0.0829 +28464TIP3 H240785 8.820 8.874 3.470 2.3848 0.5466 -0.3885 +28465TIP3 OH240786 6.253 0.949 20.575 0.5885 0.0853 -0.4653 +28465TIP3 H140787 6.197 0.972 20.649 0.8229 0.8122 -0.5003 +28465TIP3 H240788 6.194 0.948 20.500 0.9017 2.9662 -0.8787 +28466TIP3 OH240789 7.314 2.688 23.506 0.4106 -0.1727 -0.4087 +28466TIP3 H140790 7.262 2.723 23.578 0.4803 1.6539 -1.1918 +28466TIP3 H240791 7.254 2.689 23.431 0.9771 0.0413 -0.8659 +28467TIP3 OH240792 6.490 8.614 2.871 -0.1232 -0.7443 0.8135 +28467TIP3 H140793 6.551 8.548 2.838 0.8060 0.1380 0.7466 +28467TIP3 H240794 6.519 8.630 2.961 0.4123 0.4484 0.4412 +28468TIP3 OH240795 1.874 8.661 1.813 -0.2250 -0.2089 0.6377 +28468TIP3 H140796 1.908 8.713 1.885 -0.3675 -0.2646 0.7458 +28468TIP3 H240797 1.779 8.664 1.823 -0.3614 1.5168 -0.7564 +28469TIP3 OH240798 0.019 4.670 23.519 0.0902 0.1232 -0.2961 +28469TIP3 H140799 0.057 4.732 23.458 -0.7580 0.4939 -0.4591 +28469TIP3 H240800 -0.040 4.616 23.465 2.0428 -1.9621 -0.5078 +28470TIP3 OH240801 10.101 2.517 1.513 0.1466 -0.5436 -0.4159 +28470TIP3 H140802 10.062 2.564 1.587 2.7181 -0.5853 1.0823 +28470TIP3 H240803 10.163 2.580 1.475 0.4812 -1.2907 -1.1207 +28471TIP3 OH240804 3.457 3.347 22.005 0.0659 0.5127 0.0822 +28471TIP3 H140805 3.381 3.386 21.961 -1.4698 -3.1230 -0.8082 +28471TIP3 H240806 3.422 3.312 22.087 0.4755 -1.9446 -0.7142 +28472TIP3 OH240807 11.677 0.973 21.385 -0.2106 0.2752 0.1760 +28472TIP3 H140808 11.665 0.879 21.381 -0.6624 0.2639 1.2878 +28472TIP3 H240809 11.626 1.007 21.312 -1.6067 -0.2367 0.8671 +28473TIP3 OH240810 8.002 6.295 3.486 0.2684 -0.1421 0.8185 +28473TIP3 H140811 8.021 6.202 3.475 -0.0859 -0.0035 -1.3701 +28473TIP3 H240812 8.037 6.337 3.408 -0.9418 1.3446 1.0100 +28474TIP3 OH240813 10.927 4.674 22.504 -0.4214 -0.6578 0.8922 +28474TIP3 H140814 10.911 4.694 22.412 -1.5374 -1.7462 0.8154 +28474TIP3 H240815 10.914 4.757 22.550 1.6726 0.2535 -0.0610 +28475TIP3 OH240816 7.478 11.258 22.242 0.2758 -0.2930 -0.0761 +28475TIP3 H140817 7.445 11.287 22.327 3.2627 0.6767 0.8688 +28475TIP3 H240818 7.435 11.316 22.179 -0.4647 0.3282 0.9664 +28476TIP3 OH240819 6.468 6.906 21.455 0.0321 -0.0054 -0.5332 +28476TIP3 H140820 6.476 6.861 21.371 2.1070 -2.1256 0.6525 +28476TIP3 H240821 6.521 6.985 21.446 1.5517 -1.0092 -0.7990 +28477TIP3 OH240822 0.121 11.182 20.078 0.2061 -0.2394 -0.3003 +28477TIP3 H140823 0.120 11.184 20.173 -1.0301 0.1642 -0.3091 +28477TIP3 H240824 0.041 11.226 20.051 1.3355 1.1627 -1.5692 +28478TIP3 OH240825 3.284 3.525 18.652 0.2122 0.1111 0.1474 +28478TIP3 H140826 3.230 3.512 18.730 -1.2703 -1.7472 -1.0913 +28478TIP3 H240827 3.235 3.589 18.600 1.1497 1.2732 0.6304 +28479TIP3 OH240828 7.990 2.375 21.814 0.2796 -0.4946 -0.2173 +28479TIP3 H140829 8.030 2.434 21.878 -0.3925 -0.9258 0.6114 +28479TIP3 H240830 7.987 2.290 21.858 -1.5011 -0.4931 -0.2530 +28480TIP3 OH240831 10.028 6.374 21.241 0.1461 0.9181 -0.2823 +28480TIP3 H140832 10.002 6.391 21.332 3.2797 2.2610 0.4828 +28480TIP3 H240833 9.963 6.311 21.209 -2.5687 2.2852 2.0291 +28481TIP3 OH240834 5.717 9.260 2.233 0.3840 -0.2827 -0.1695 +28481TIP3 H140835 5.667 9.179 2.240 1.1577 -1.0728 -2.5746 +28481TIP3 H240836 5.784 9.253 2.302 0.8655 -2.0474 -0.7778 +28482TIP3 OH240837 8.558 7.391 22.351 -0.3512 0.0511 -0.2004 +28482TIP3 H140838 8.479 7.439 22.327 0.2360 1.6188 0.8521 +28482TIP3 H240839 8.603 7.448 22.413 1.1170 -1.2464 -0.0102 +28483TIP3 OH240840 3.465 7.505 0.770 0.1407 -0.0044 0.5474 +28483TIP3 H140841 3.514 7.474 0.846 0.4127 -2.1389 -0.4382 +28483TIP3 H240842 3.478 7.438 0.703 -2.8364 0.1039 -0.3057 +28484TIP3 OH240843 4.624 6.114 0.022 -0.3395 -0.1638 -0.2891 +28484TIP3 H140844 4.545 6.062 0.037 0.3148 -1.2128 -0.4133 +28484TIP3 H240845 4.688 6.080 0.084 -0.3808 1.6199 0.7851 +28485TIP3 OH240846 10.418 5.416 1.901 0.0949 0.0856 0.4914 +28485TIP3 H140847 10.381 5.499 1.869 0.3197 0.2973 0.7791 +28485TIP3 H240848 10.476 5.442 1.972 0.1165 -0.3280 0.6238 +28486TIP3 OH240849 1.177 0.013 1.592 -0.1701 0.2306 0.1017 +28486TIP3 H140850 1.252 -0.009 1.537 0.9465 1.4795 1.0798 +28486TIP3 H240851 1.106 0.027 1.529 0.7493 0.3761 -0.9434 +28487TIP3 OH240852 0.832 2.102 4.682 -0.2063 -0.0307 0.3065 +28487TIP3 H140853 0.777 2.050 4.623 -1.0326 -0.5765 1.5022 +28487TIP3 H240854 0.922 2.076 4.661 -0.5325 -0.8016 -0.1730 +28488TIP3 OH240855 1.247 3.191 22.149 -0.2737 0.1735 0.0544 +28488TIP3 H140856 1.170 3.205 22.094 0.8732 -2.0809 -2.2708 +28488TIP3 H240857 1.252 3.096 22.161 1.8854 0.2963 0.5309 +28489TIP3 OH240858 2.747 0.515 21.050 0.1521 -0.2282 0.1969 +28489TIP3 H140859 2.725 0.492 21.141 0.2146 0.1672 0.3127 +28489TIP3 H240860 2.706 0.446 20.998 2.2106 -1.9037 0.6589 +28490TIP3 OH240861 6.080 6.743 3.833 0.1363 -0.2850 -0.5340 +28490TIP3 H140862 6.116 6.691 3.905 -0.2750 1.2394 0.8170 +28490TIP3 H240863 6.106 6.695 3.754 -0.3941 -2.6512 0.6295 +28491TIP3 OH240864 5.932 10.748 1.046 -0.0250 0.0194 0.5051 +28491TIP3 H140865 5.864 10.812 1.068 -1.3752 -0.9415 -0.6693 +28491TIP3 H240866 5.967 10.778 0.963 -1.0321 -0.9939 -0.3206 +28492TIP3 OH240867 11.464 8.463 20.989 0.0315 -0.6249 0.0345 +28492TIP3 H140868 11.379 8.502 20.971 0.8717 2.0123 1.1636 +28492TIP3 H240869 11.448 8.404 21.063 -0.5430 1.5666 1.7887 +28493TIP3 OH240870 0.760 11.425 3.646 0.2555 -0.8125 0.0722 +28493TIP3 H140871 0.797 11.379 3.722 0.0330 0.4455 0.9613 +28493TIP3 H240872 0.810 11.506 3.640 -0.8244 -0.1390 -0.1127 +28494TIP3 OH240873 2.683 3.191 4.128 -0.0563 0.4349 0.4360 +28494TIP3 H140874 2.660 3.182 4.221 0.6851 0.0595 0.5987 +28494TIP3 H240875 2.778 3.177 4.126 -0.0187 0.7531 -0.3425 +28495TIP3 OH240876 5.637 7.190 2.373 -0.1510 0.1025 0.1138 +28495TIP3 H140877 5.665 7.281 2.364 0.5494 -0.1475 -0.3163 +28495TIP3 H240878 5.702 7.151 2.432 -1.1730 0.1867 1.3376 +28496TIP3 OH240879 11.152 7.044 20.694 -0.0912 0.1202 0.3031 +28496TIP3 H140880 11.202 7.036 20.775 1.6533 -0.1674 -0.7299 +28496TIP3 H240881 11.069 7.083 20.720 0.8164 0.9865 2.0940 +28497TIP3 OH240882 1.023 10.488 3.687 0.2920 -0.4347 0.0318 +28497TIP3 H140883 1.066 10.517 3.767 0.9340 -1.5183 0.0943 +28497TIP3 H240884 1.094 10.458 3.631 -0.2676 -1.0538 -0.3704 +28498TIP3 OH240885 4.340 3.847 20.132 -0.1173 0.1027 0.2224 +28498TIP3 H140886 4.321 3.839 20.038 1.7144 1.1364 -0.2807 +28498TIP3 H240887 4.271 3.905 20.165 0.1510 1.0624 -0.8385 +28499TIP3 OH240888 10.824 2.353 20.347 0.5150 -0.1793 -0.9342 +28499TIP3 H140889 10.820 2.273 20.400 -2.2980 -0.1039 -0.8792 +28499TIP3 H240890 10.911 2.390 20.365 0.7131 -1.6036 1.4417 +28500TIP3 OH240891 3.542 1.219 2.195 -0.1659 -0.4547 -0.5865 +28500TIP3 H140892 3.452 1.185 2.193 -1.0151 1.6477 -1.4035 +28500TIP3 H240893 3.537 1.300 2.144 2.5993 -1.1873 -2.2427 +28501TIP3 OH240894 8.220 1.474 21.324 -0.7613 0.0129 -0.2228 +28501TIP3 H140895 8.208 1.495 21.416 0.5370 0.6565 -0.1930 +28501TIP3 H240896 8.227 1.378 21.322 1.0165 0.1009 0.5789 +28502TIP3 OH240897 9.146 5.682 3.887 -0.0477 -0.0941 0.1499 +28502TIP3 H140898 9.146 5.593 3.922 0.8158 0.1366 0.7540 +28502TIP3 H240899 9.068 5.722 3.925 0.0035 -0.3428 0.5241 +28503TIP3 OH240900 6.597 8.056 4.360 -0.0788 -0.5512 0.4212 +28503TIP3 H140901 6.507 8.047 4.328 -0.1536 -0.6161 0.6423 +28503TIP3 H240902 6.600 8.001 4.439 0.3610 -1.1260 0.0120 +28504TIP3 OH240903 0.998 11.018 3.093 0.4588 -0.0049 0.0181 +28504TIP3 H140904 1.066 11.000 3.159 1.8316 -0.2410 -1.3993 +28504TIP3 H240905 0.917 10.985 3.132 1.6326 -2.3302 0.6468 +28505TIP3 OH240906 4.175 2.697 22.966 0.3071 -0.3193 0.0158 +28505TIP3 H140907 4.169 2.669 23.057 1.5351 -0.6745 0.0091 +28505TIP3 H240908 4.104 2.651 22.922 -2.8008 2.7086 1.3929 +28506TIP3 OH240909 2.040 7.095 19.986 0.0706 -0.1520 0.2126 +28506TIP3 H140910 2.132 7.068 19.979 0.2129 -0.0696 1.4769 +28506TIP3 H240911 2.022 7.142 19.904 0.8134 -1.1504 -0.5429 +28507TIP3 OH240912 4.077 5.463 19.698 0.4523 0.1160 -0.3930 +28507TIP3 H140913 4.119 5.448 19.783 2.3046 1.3912 -1.0200 +28507TIP3 H240914 4.138 5.428 19.634 -1.0340 -1.0595 -1.2505 +28508TIP3 OH240915 8.654 11.235 3.449 -0.7756 -0.0717 0.3488 +28508TIP3 H140916 8.697 11.286 3.518 0.9213 -1.6353 0.5333 +28508TIP3 H240917 8.610 11.300 3.395 -0.0497 1.4275 1.4749 +28509TIP3 OH240918 8.995 7.204 21.624 -0.1073 -0.7526 -0.0790 +28509TIP3 H140919 8.976 7.297 21.633 0.4099 -0.4206 -2.0195 +28509TIP3 H240920 9.025 7.177 21.711 -0.9862 0.6917 0.7064 +28510TIP3 OH240921 5.159 3.820 21.966 0.5545 -0.7501 0.0759 +28510TIP3 H140922 5.184 3.912 21.980 -0.9008 -0.0782 -1.3650 +28510TIP3 H240923 5.201 3.773 22.038 -0.9249 1.4404 2.5885 +28511TIP3 OH240924 8.523 5.378 3.860 0.4423 -0.6711 0.1438 +28511TIP3 H140925 8.506 5.314 3.929 -1.0115 -1.0978 -0.5699 +28511TIP3 H240926 8.473 5.456 3.886 -0.1647 -0.8570 -0.4592 +28512TIP3 OH240927 3.286 6.915 22.171 0.2465 0.0299 -0.4416 +28512TIP3 H140928 3.246 6.983 22.224 0.5250 0.0340 -0.2399 +28512TIP3 H240929 3.212 6.876 22.123 -0.0000 0.0294 -0.0607 +28513TIP3 OH240930 2.308 10.925 3.275 -0.2536 0.4473 -0.2951 +28513TIP3 H140931 2.293 10.910 3.368 0.8517 0.5347 -0.0887 +28513TIP3 H240932 2.308 11.020 3.266 1.5077 0.5073 -0.0267 +28514TIP3 OH240933 1.503 2.978 2.263 0.1728 0.3364 -0.0999 +28514TIP3 H140934 1.469 3.020 2.341 -0.4295 -1.4248 0.6362 +28514TIP3 H240935 1.579 3.031 2.238 0.8612 0.4968 2.1292 +28515TIP3 OH240936 1.743 9.607 1.308 -0.0662 0.1102 0.2453 +28515TIP3 H140937 1.648 9.606 1.319 -0.2436 0.1290 -1.0610 +28515TIP3 H240938 1.760 9.537 1.245 0.7830 0.1400 0.4316 +28516TIP3 OH240939 11.101 4.817 21.351 -0.5716 -0.3516 0.3705 +28516TIP3 H140940 11.178 4.835 21.298 0.4766 -2.3672 1.1267 +28516TIP3 H240941 11.055 4.747 21.304 -1.2658 -0.0641 0.5990 +28517TIP3 OH240942 5.491 7.897 4.783 0.0516 -0.0404 -0.4055 +28517TIP3 H140943 5.440 7.897 4.864 -3.2273 -1.8100 -2.2495 +28517TIP3 H240944 5.525 7.987 4.776 -0.2675 0.3796 2.4536 +28518TIP3 OH240945 3.773 6.446 1.470 0.1160 -0.3995 -0.3664 +28518TIP3 H140946 3.736 6.521 1.424 -0.4559 -0.5484 -0.1578 +28518TIP3 H240947 3.865 6.468 1.483 0.1957 -0.1953 -1.2432 +28519TIP3 OH240948 1.067 8.685 19.691 -0.0336 0.1746 -0.3630 +28519TIP3 H140949 1.098 8.668 19.780 -0.4742 0.4437 -0.1574 +28519TIP3 H240950 1.145 8.716 19.644 0.6100 -1.5659 -0.5377 +28520TIP3 OH240951 2.907 4.517 1.878 -0.3467 0.5508 0.3835 +28520TIP3 H140952 2.992 4.551 1.906 -0.4739 -0.0075 1.5259 +28520TIP3 H240953 2.925 4.429 1.846 -0.8463 -0.8970 3.6811 +28521TIP3 OH240954 3.879 5.185 2.072 0.7185 0.6487 -0.2308 +28521TIP3 H140955 3.967 5.202 2.039 0.5694 1.6567 -0.1636 +28521TIP3 H240956 3.821 5.226 2.007 0.2755 -0.4270 -0.5302 +28522TIP3 OH240957 4.115 7.348 3.975 0.2464 -0.3007 -0.2804 +28522TIP3 H140958 4.207 7.369 3.958 0.1978 -1.4413 -2.3233 +28522TIP3 H240959 4.106 7.357 4.069 1.7614 2.4233 -0.2834 +28523TIP3 OH240960 9.866 5.776 3.333 0.3559 -0.3484 -0.3501 +28523TIP3 H140961 9.881 5.692 3.377 0.2359 -0.2399 -0.0989 +28523TIP3 H240962 9.877 5.756 3.240 -0.6606 -0.8520 -0.3718 +28524TIP3 OH240963 4.687 3.990 3.460 -0.4368 0.1026 0.3824 +28524TIP3 H140964 4.595 3.968 3.474 -0.8534 1.5780 0.1074 +28524TIP3 H240965 4.686 4.064 3.400 0.8565 1.1729 1.6038 +28525TIP3 OH240966 5.904 9.570 19.114 -0.1906 0.0892 -0.0342 +28525TIP3 H140967 5.890 9.580 19.020 -1.7418 -0.4556 0.1166 +28525TIP3 H240968 5.817 9.575 19.152 0.3573 -0.3309 1.3162 +28526TIP3 OH240969 5.317 1.912 0.728 0.2096 -0.0007 -0.5176 +28526TIP3 H140970 5.382 1.946 0.790 1.3928 -0.5001 -1.4403 +28526TIP3 H240971 5.349 1.825 0.706 -1.0110 -0.4184 -0.6927 +28527TIP3 OH240972 0.604 4.410 21.121 0.6343 0.1258 -0.4375 +28527TIP3 H140973 0.667 4.412 21.049 1.7070 -0.2467 0.4674 +28527TIP3 H240974 0.562 4.324 21.114 -0.6863 0.8389 -1.7752 +28528TIP3 OH240975 10.357 8.947 23.558 0.5539 -0.1895 0.0055 +28528TIP3 H140976 10.324 9.032 23.528 -0.9019 -1.5843 -2.6509 +28528TIP3 H240977 10.390 8.905 23.479 -0.8575 -2.9896 0.8015 +28529TIP3 OH240978 11.377 11.215 22.712 -0.3768 0.2632 -0.7754 +28529TIP3 H140979 11.318 11.163 22.767 -0.6827 0.2289 -1.1303 +28529TIP3 H240980 11.391 11.296 22.761 1.5705 -0.8578 0.6543 +28530TIP3 OH240981 7.575 6.872 3.738 -0.0142 -0.1991 -0.2301 +28530TIP3 H140982 7.643 6.820 3.695 -0.1154 -0.2671 -0.3100 +28530TIP3 H240983 7.582 6.959 3.698 -3.1618 -1.3516 -3.9712 +28531TIP3 OH240984 2.293 6.874 1.277 -0.1753 -0.4794 -0.3157 +28531TIP3 H140985 2.297 6.814 1.202 -0.6875 0.4693 -1.1175 +28531TIP3 H240986 2.269 6.959 1.239 1.3917 0.4603 0.6700 +28532TIP3 OH240987 9.473 9.180 23.242 0.6077 0.3500 -0.3202 +28532TIP3 H140988 9.415 9.217 23.308 0.1183 0.3768 -0.7663 +28532TIP3 H240989 9.546 9.242 23.237 0.9559 0.0374 0.6353 +28533TIP3 OH240990 9.373 5.857 1.222 -0.3670 0.2050 0.0557 +28533TIP3 H140991 9.310 5.792 1.253 -1.3811 0.8297 -0.6264 +28533TIP3 H240992 9.360 5.933 1.280 -1.3819 0.9076 -1.0343 +28534TIP3 OH240993 1.156 9.659 0.224 -0.2970 0.0583 0.0029 +28534TIP3 H140994 1.073 9.650 0.177 0.1874 -3.1537 -0.4684 +28534TIP3 H240995 1.134 9.640 0.315 0.0535 -2.3393 -0.3454 +28535TIP3 OH240996 1.329 7.792 23.505 -0.7875 0.2172 0.2435 +28535TIP3 H140997 1.271 7.721 23.534 -1.8189 1.4845 1.4088 +28535TIP3 H240998 1.410 7.778 23.556 -0.2420 -1.1727 -0.9138 +28536TIP3 OH240999 8.284 6.693 2.034 -0.1592 0.3641 0.1022 +28536TIP3 H141000 8.200 6.683 2.079 -0.3540 0.5412 -0.2181 +28536TIP3 H241001 8.296 6.611 1.986 -1.4139 1.2917 -1.9485 +28537TIP3 OH241002 4.399 1.260 22.059 -0.0452 0.2301 0.1600 +28537TIP3 H141003 4.311 1.296 22.049 -0.6718 -1.1968 0.4264 +28537TIP3 H241004 4.424 1.281 22.149 0.4836 1.8474 -0.3149 +28538TIP3 OH241005 6.423 3.673 19.312 0.2162 -0.2697 0.6160 +28538TIP3 H141006 6.376 3.623 19.378 0.2015 0.7155 1.3703 +28538TIP3 H241007 6.414 3.764 19.339 -1.6984 0.4181 -1.9392 +28539TIP3 OH241008 8.619 1.989 3.765 -0.4437 -0.1914 -0.1647 +28539TIP3 H141009 8.708 2.003 3.732 0.0391 -1.2925 0.6386 +28539TIP3 H241010 8.629 1.933 3.841 -1.8066 -0.0350 0.1697 +28540TIP3 OH241011 10.747 7.409 23.055 -0.1028 0.0487 -0.2595 +28540TIP3 H141012 10.775 7.321 23.082 2.2218 -0.0548 -2.5879 +28540TIP3 H241013 10.720 7.398 22.963 -2.0859 1.3888 0.0982 +28541TIP3 OH241014 8.333 8.169 2.440 0.7437 -0.1055 0.0590 +28541TIP3 H141015 8.354 8.196 2.530 0.1097 -0.9599 0.4670 +28541TIP3 H241016 8.239 8.155 2.440 0.6560 0.3743 -0.8848 +28542TIP3 OH241017 6.797 8.716 0.485 -0.2674 0.2508 -0.3089 +28542TIP3 H141018 6.851 8.788 0.517 -0.6163 0.1097 0.6316 +28542TIP3 H241019 6.855 8.664 0.430 0.6461 -0.0610 0.9138 +28543TIP3 OH241020 3.045 3.235 2.064 0.6499 -0.0858 0.4377 +28543TIP3 H141021 3.020 3.219 1.973 0.2030 -1.8193 0.8237 +28543TIP3 H241022 3.129 3.281 2.058 0.6432 -0.2009 -0.8471 +28544TIP3 OH241023 10.400 4.006 2.339 0.1609 0.5230 -0.2938 +28544TIP3 H141024 10.453 4.084 2.356 0.7402 0.5220 -1.9440 +28544TIP3 H241025 10.374 4.013 2.248 0.0785 -1.1274 -0.4379 +28545TIP3 OH241026 4.485 6.299 2.739 -0.1664 0.2814 0.4272 +28545TIP3 H141027 4.404 6.310 2.789 -0.2309 -0.1880 0.4363 +28545TIP3 H241028 4.550 6.274 2.805 -0.4697 -1.3030 0.1745 +28546TIP3 OH241029 3.538 3.874 21.765 -0.6893 -0.0837 -0.0178 +28546TIP3 H141030 3.585 3.951 21.796 3.5013 -2.2451 -0.1748 +28546TIP3 H241031 3.502 3.900 21.680 1.4160 1.5240 -0.5182 +28547TIP3 OH241032 7.248 10.470 23.324 -0.3187 0.5229 0.4612 +28547TIP3 H141033 7.295 10.391 23.347 -1.3273 -0.0871 0.4834 +28547TIP3 H241034 7.230 10.460 23.230 -2.0734 -0.1799 0.8416 +28548TIP3 OH241035 3.503 10.406 23.187 0.6989 -0.1497 -0.3220 +28548TIP3 H141036 3.543 10.334 23.138 1.0789 -1.6456 1.9834 +28548TIP3 H241037 3.577 10.456 23.222 0.4850 -0.0954 0.0607 +28549TIP3 OH241038 2.955 6.573 20.797 0.5448 -0.6205 0.2033 +28549TIP3 H141039 2.944 6.478 20.798 0.5170 -0.6208 -0.0936 +28549TIP3 H241040 3.015 6.591 20.870 3.9846 -1.3105 -2.2490 +28550TIP3 OH241041 6.772 11.526 3.265 -0.4789 -0.0297 0.6377 +28550TIP3 H141042 6.821 11.455 3.223 -0.7790 1.3162 -2.1768 +28550TIP3 H241043 6.681 11.498 3.262 -0.5599 0.3139 -0.1457 +28551TIP3 OH241044 0.524 1.718 19.985 0.4108 -0.0671 -0.2818 +28551TIP3 H141045 0.577 1.664 19.926 1.0219 0.4457 -0.2153 +28551TIP3 H241046 0.510 1.800 19.937 -0.4945 -0.2695 -0.3751 +28552TIP3 OH241047 0.881 6.748 1.442 0.3024 -0.5664 0.4055 +28552TIP3 H141048 0.827 6.671 1.458 0.1916 -0.9002 -1.3535 +28552TIP3 H241049 0.836 6.819 1.487 -0.3885 -1.2552 0.8291 +28553TIP3 OH241050 2.340 0.771 0.851 0.2302 0.3820 -0.9664 +28553TIP3 H141051 2.330 0.721 0.770 0.5723 0.5123 -1.0909 +28553TIP3 H241052 2.395 0.846 0.826 -1.4607 1.6151 -1.1123 +28554TIP3 OH241053 3.626 5.952 19.066 0.3155 -0.2970 -0.2149 +28554TIP3 H141054 3.545 5.924 19.109 -1.2988 -3.1621 -4.4437 +28554TIP3 H241055 3.617 6.046 19.056 -1.1946 -0.1824 1.7056 +28555TIP3 OH241056 2.872 9.170 0.887 -0.0804 -0.0852 -0.1161 +28555TIP3 H141057 2.953 9.221 0.891 -0.1631 0.0051 2.6624 +28555TIP3 H241058 2.902 9.079 0.891 -0.0898 -0.0973 -0.3099 +28556TIP3 OH241059 2.043 1.935 21.234 -0.1054 -0.2660 -0.5003 +28556TIP3 H141060 2.080 1.851 21.259 -0.0551 -0.5032 -1.3423 +28556TIP3 H241061 1.949 1.920 21.229 -0.2270 0.0621 0.5904 +28557TIP3 OH241062 1.112 7.671 3.919 0.2744 0.1866 -0.5828 +28557TIP3 H141063 1.101 7.577 3.927 0.2979 0.2804 0.6470 +28557TIP3 H241064 1.093 7.689 3.826 -3.5708 -0.5326 -0.1157 +28558TIP3 OH241065 8.862 11.546 3.932 0.3098 -0.4234 -0.3758 +28558TIP3 H141066 8.891 11.531 4.022 -0.7021 3.4173 0.7837 +28558TIP3 H241067 8.790 11.485 3.919 -0.8808 0.3081 2.2232 +28559TIP3 OH241068 11.236 8.413 0.832 -0.5033 -0.1852 -0.4280 +28559TIP3 H141069 11.162 8.361 0.802 -1.1796 1.2741 -1.4396 +28559TIP3 H241070 11.276 8.361 0.901 -1.1794 -1.9728 -1.3311 +28560TIP3 OH241071 1.106 2.798 0.994 0.5374 -0.0885 -0.0396 +28560TIP3 H141072 1.045 2.838 0.932 0.7694 1.3190 0.5988 +28560TIP3 H241073 1.099 2.704 0.977 -0.5143 0.1608 -1.1560 +28561TIP3 OH241074 8.246 3.097 20.967 0.2156 -0.2507 -0.5192 +28561TIP3 H141075 8.238 3.034 20.896 0.2303 0.2686 -0.9896 +28561TIP3 H241076 8.331 3.078 21.007 1.1567 0.7531 -1.9392 +28562TIP3 OH241077 10.365 8.026 3.338 -0.8680 0.2753 0.0514 +28562TIP3 H141078 10.349 7.941 3.297 0.2761 -0.3037 0.7568 +28562TIP3 H241079 10.388 8.084 3.265 -2.4423 0.2202 -0.5333 +28563TIP3 OH241080 2.935 5.595 1.512 -0.6570 -0.5480 0.2063 +28563TIP3 H141081 2.927 5.608 1.607 -1.8466 -3.9922 0.7333 +28563TIP3 H241082 3.012 5.539 1.503 -1.2351 -1.2222 -0.6964 +28564TIP3 OH241083 3.278 6.403 21.806 -0.5304 0.0165 0.1589 +28564TIP3 H141084 3.217 6.445 21.745 0.2949 0.0487 -0.6697 +28564TIP3 H241085 3.358 6.457 21.800 0.5924 -1.6761 -1.0037 +28565TIP3 OH241086 7.989 4.405 4.568 0.7752 0.3925 -0.4931 +28565TIP3 H141087 8.026 4.450 4.644 2.1620 1.5125 -1.7611 +28565TIP3 H241088 7.908 4.452 4.550 -0.1348 -0.5772 0.9070 +28566TIP3 OH241089 10.294 0.063 3.267 0.1214 -0.3856 -0.4325 +28566TIP3 H141090 10.334 0.142 3.304 0.2468 -0.0271 -1.3135 +28566TIP3 H241091 10.365 -0.001 3.264 0.0741 -0.4715 0.0732 +28567TIP3 OH241092 10.301 8.790 22.197 0.5286 0.3361 0.0674 +28567TIP3 H141093 10.316 8.843 22.119 -0.7644 -0.0533 -0.4731 +28567TIP3 H241094 10.350 8.834 22.266 2.6143 0.0883 -1.1650 +28568TIP3 OH241095 11.265 8.340 21.307 -0.2739 -0.6967 -0.1835 +28568TIP3 H141096 11.182 8.296 21.324 -0.8029 0.6619 0.9642 +28568TIP3 H241097 11.305 8.290 21.235 -1.2318 -2.4533 0.4524 +28569TIP3 OH241098 7.044 11.044 1.308 0.5708 0.0974 0.1374 +28569TIP3 H141099 7.085 11.130 1.302 1.4000 -0.3731 -1.5073 +28569TIP3 H241100 7.058 11.018 1.400 2.0077 0.9068 0.1859 +28570TIP3 OH241101 10.207 6.975 2.004 0.2045 0.5156 0.1134 +28570TIP3 H141102 10.266 7.050 2.004 0.3819 0.4203 1.7975 +28570TIP3 H241103 10.134 7.001 2.060 1.1428 -1.1432 2.2739 +28571TIP3 OH241104 8.964 7.815 21.967 0.6761 0.2480 -0.1974 +28571TIP3 H141105 8.884 7.769 21.939 -0.1017 -0.4458 2.8137 +28571TIP3 H241106 9.020 7.814 21.889 -1.7114 -0.3998 -2.0367 +28572TIP3 OH241107 7.987 9.454 21.776 0.1964 0.1916 0.6299 +28572TIP3 H141108 8.026 9.367 21.773 -1.1595 -0.4538 0.8690 +28572TIP3 H241109 7.962 9.473 21.686 1.3247 0.7604 0.4128 +28573TIP3 OH241110 9.945 10.674 2.761 0.2097 0.3237 -0.1278 +28573TIP3 H141111 9.962 10.623 2.840 -0.3971 -0.3993 -0.4534 +28573TIP3 H241112 10.007 10.747 2.766 -1.9537 2.1910 2.6951 +28574TIP3 OH241113 8.988 7.184 0.772 0.5241 -0.0811 0.0778 +28574TIP3 H141114 9.026 7.185 0.860 2.5476 -0.3331 -0.7416 +28574TIP3 H241115 9.008 7.271 0.736 1.3710 -0.5984 -0.7663 +28575TIP3 OH241116 6.043 6.206 2.780 0.0304 -0.5690 -0.2494 +28575TIP3 H141117 5.968 6.185 2.724 0.4163 -1.6977 -0.3564 +28575TIP3 H241118 6.008 6.201 2.869 -0.5207 0.9814 -0.3396 +28576TIP3 OH241119 11.596 6.483 0.304 -0.4094 0.1623 0.4949 +28576TIP3 H141120 11.586 6.396 0.343 0.1812 -1.8659 -3.4518 +28576TIP3 H241121 11.507 6.513 0.289 -0.6613 -0.9575 -0.4001 +28577TIP3 OH241122 2.630 9.790 1.848 -0.0906 -0.2271 -0.0514 +28577TIP3 H141123 2.649 9.876 1.809 0.0415 -0.6016 -0.8405 +28577TIP3 H241124 2.578 9.745 1.781 -1.3058 -0.2793 0.9074 +28578TIP3 OH241125 4.500 7.770 19.686 0.0211 0.4667 -0.1517 +28578TIP3 H141126 4.536 7.856 19.664 -0.5772 0.6378 -0.4737 +28578TIP3 H241127 4.405 7.781 19.679 -0.1180 0.0613 0.8254 +28579TIP3 OH241128 11.684 4.762 19.691 -0.4132 0.0142 -0.2564 +28579TIP3 H141129 11.596 4.763 19.652 -1.0325 0.2535 1.1030 +28579TIP3 H241130 11.672 4.799 19.778 0.9819 -0.2976 0.0851 +28580TIP3 OH241131 9.696 11.255 22.494 0.2763 0.0877 0.2218 +28580TIP3 H141132 9.713 11.326 22.432 -0.4597 1.1348 1.1810 +28580TIP3 H241133 9.757 11.186 22.468 1.2806 1.2027 -0.5018 +28581TIP3 OH241134 2.042 7.907 2.967 -0.3226 0.3531 -0.1910 +28581TIP3 H141135 2.127 7.873 2.996 -0.5831 -0.8845 -0.7925 +28581TIP3 H241136 2.054 8.001 2.960 1.6671 0.0153 -2.3577 +28582TIP3 OH241137 8.157 1.231 23.490 0.0914 -0.5852 0.1383 +28582TIP3 H141138 8.131 1.314 23.450 -1.2539 -0.3522 1.4130 +28582TIP3 H241139 8.247 1.218 23.462 0.6988 1.8418 0.7320 +28583TIP3 OH241140 11.036 5.129 19.999 -0.1848 0.1245 0.0561 +28583TIP3 H141141 11.032 5.041 20.036 -0.8602 -0.5142 -1.4418 +28583TIP3 H241142 11.026 5.188 20.074 2.6291 -0.9802 1.4023 +28584TIP3 OH241143 1.515 1.092 2.245 -0.1615 0.1268 -0.4772 +28584TIP3 H141144 1.574 1.026 2.281 0.6724 0.8677 -0.4436 +28584TIP3 H241145 1.545 1.174 2.284 -1.6987 0.4196 0.1166 +28585TIP3 OH241146 10.192 5.806 21.248 0.1796 0.1861 0.5303 +28585TIP3 H141147 10.145 5.846 21.321 2.1572 1.0742 1.3975 +28585TIP3 H241148 10.243 5.878 21.210 1.6140 -0.8924 0.2926 +28586TIP3 OH241149 6.232 8.341 0.435 0.4751 0.3367 0.1218 +28586TIP3 H141150 6.312 8.294 0.460 0.1728 -0.7830 -0.9474 +28586TIP3 H241151 6.260 8.399 0.364 1.0021 2.3855 1.8993 +28587TIP3 OH241152 1.225 9.766 20.616 0.2484 -0.7278 0.2061 +28587TIP3 H141153 1.218 9.725 20.530 -2.7707 -0.3499 0.1767 +28587TIP3 H241154 1.254 9.855 20.598 -1.1549 -0.4005 -0.5403 +28588TIP3 OH241155 3.595 2.510 1.243 0.0036 -0.1241 -0.1320 +28588TIP3 H141156 3.612 2.549 1.157 -0.5097 -0.9448 -0.6229 +28588TIP3 H241157 3.549 2.578 1.291 1.0946 0.6808 -0.1716 +28589TIP3 OH241158 7.213 10.689 22.519 0.2428 -0.4214 0.0994 +28589TIP3 H141159 7.152 10.687 22.445 -1.3691 -0.1618 1.3697 +28589TIP3 H241160 7.295 10.719 22.481 -1.1803 2.1747 -1.1733 +28590TIP3 OH241161 0.625 5.891 2.642 -0.2689 0.1483 0.1988 +28590TIP3 H141162 0.534 5.921 2.634 -0.6741 -1.3161 -1.3049 +28590TIP3 H241163 0.634 5.824 2.574 2.1434 0.7148 -0.1252 +28591TIP3 OH241164 3.505 8.176 21.940 -0.0389 -0.2774 0.6798 +28591TIP3 H141165 3.454 8.135 22.010 -0.0432 1.2013 1.5828 +28591TIP3 H241166 3.594 8.181 21.975 -0.4912 2.6713 1.6688 +28592TIP3 OH241167 4.796 5.306 0.123 -0.1925 -0.4617 0.2989 +28592TIP3 H141168 4.744 5.275 0.197 -0.6230 -0.8493 -0.1586 +28592TIP3 H241169 4.829 5.226 0.081 -2.2041 -0.4357 -1.5370 +28593TIP3 OH241170 10.691 9.846 0.351 -0.4457 0.1921 0.7090 +28593TIP3 H141171 10.688 9.915 0.284 1.8101 1.0294 1.3665 +28593TIP3 H241172 10.767 9.793 0.327 -1.6644 -1.6333 0.6883 +28594TIP3 OH241173 2.470 7.179 3.003 0.0631 -0.3724 0.0320 +28594TIP3 H141174 2.487 7.157 3.095 1.7507 0.5829 0.0038 +28594TIP3 H241175 2.432 7.100 2.965 1.7900 -1.7008 0.9440 +28595TIP3 OH241176 3.830 7.140 3.519 0.0681 -0.0913 0.3382 +28595TIP3 H141177 3.831 7.136 3.423 -1.5921 1.6623 0.1805 +28595TIP3 H241178 3.761 7.203 3.539 1.7999 1.2251 2.6514 +28596TIP3 OH241179 7.727 6.351 3.653 -0.0906 -0.0153 0.0992 +28596TIP3 H141180 7.809 6.342 3.605 -0.6333 0.7459 -1.0272 +28596TIP3 H241181 7.673 6.408 3.597 -1.3963 -0.5383 0.7857 +28597TIP3 OH241182 3.884 4.875 18.820 0.2778 0.0033 -0.1606 +28597TIP3 H141183 3.810 4.877 18.760 -2.0018 0.7837 2.4616 +28597TIP3 H241184 3.892 4.965 18.853 0.3816 -0.6669 1.8222 +28598TIP3 OH241185 9.941 5.228 19.927 0.0868 0.2569 -0.0625 +28598TIP3 H141186 9.882 5.164 19.887 -0.2612 0.0870 0.6922 +28598TIP3 H241187 9.962 5.289 19.857 0.7549 -0.9150 -0.9015 +28599TIP3 OH241188 7.512 2.131 0.561 -0.0578 0.0569 -0.0387 +28599TIP3 H141189 7.433 2.175 0.591 0.1788 0.0368 0.6085 +28599TIP3 H241190 7.579 2.152 0.625 -0.1089 -1.7988 0.6990 +28600TIP3 OH241191 9.946 5.716 4.250 -0.5769 -0.0796 -0.0153 +28600TIP3 H141192 10.012 5.697 4.316 2.3752 -0.2388 -2.7689 +28600TIP3 H241193 9.896 5.635 4.242 -1.1783 0.0190 2.0735 +28601TIP3 OH241194 10.336 11.606 19.777 0.2360 0.3356 -0.7833 +28601TIP3 H141195 10.346 11.513 19.798 -0.3671 0.7204 1.4657 +28601TIP3 H241196 10.243 11.623 19.788 0.7302 1.8179 2.0893 +28602TIP3 OH241197 8.615 10.583 1.922 -0.4565 0.1718 -0.0700 +28602TIP3 H141198 8.670 10.538 1.986 1.6648 0.9116 -1.2717 +28602TIP3 H241199 8.527 10.551 1.940 0.4080 -1.4750 1.6261 +28603TIP3 OH241200 1.521 7.639 23.126 -0.1981 -0.4932 -0.0824 +28603TIP3 H141201 1.547 7.550 23.101 0.6536 -0.5038 0.7903 +28603TIP3 H241202 1.578 7.696 23.075 -0.5853 -0.4485 -0.4683 +28604TIP3 OH241203 7.948 4.015 0.090 0.7725 0.4949 0.0034 +28604TIP3 H141204 7.985 3.972 0.014 -0.9045 -2.7220 0.8139 +28604TIP3 H241205 7.978 3.962 0.165 -0.8049 1.1370 1.1533 +28605TIP3 OH241206 6.895 7.094 1.831 0.2163 -0.2697 0.3096 +28605TIP3 H141207 6.806 7.119 1.809 0.0698 -0.5757 0.5448 +28605TIP3 H241208 6.886 7.036 1.907 0.6170 -0.2592 0.3705 +28606TIP3 OH241209 5.170 11.271 1.631 -0.0827 -0.0418 -0.1078 +28606TIP3 H141210 5.240 11.267 1.697 0.9798 -0.4951 -1.2192 +28606TIP3 H241211 5.215 11.290 1.549 -1.4613 1.2485 -0.6114 +28607TIP3 OH241212 9.477 2.019 0.481 0.0890 0.8034 0.5906 +28607TIP3 H141213 9.501 1.943 0.429 -1.0901 1.0295 -0.3336 +28607TIP3 H241214 9.518 2.004 0.566 -1.8598 -1.9227 1.1674 +28608TIP3 OH241215 6.954 1.458 23.040 -0.8957 -0.3876 -0.5069 +28608TIP3 H141216 7.003 1.431 22.963 -2.0840 -0.5366 -1.2335 +28608TIP3 H241217 6.930 1.549 23.023 -1.8039 -0.6455 -0.6781 +28609TIP3 OH241218 1.905 3.955 2.856 -0.0051 -0.0785 -0.2102 +28609TIP3 H141219 1.935 3.989 2.772 -0.2627 -0.4976 -0.4792 +28609TIP3 H241220 1.983 3.916 2.895 0.4828 1.5132 0.4696 +28610TIP3 OH241221 7.101 1.684 2.540 0.2204 0.6638 -0.1206 +28610TIP3 H141222 7.018 1.701 2.584 -1.0454 -0.8388 -1.7926 +28610TIP3 H241223 7.083 1.700 2.448 1.2306 -1.5186 -0.7624 +28611TIP3 OH241224 6.282 5.441 19.288 -0.9365 -0.5245 0.1229 +28611TIP3 H141225 6.243 5.355 19.306 -0.3108 -0.3575 2.5026 +28611TIP3 H241226 6.211 5.503 19.304 -0.4729 -0.4013 1.9225 +28612TIP3 OH241227 7.243 2.716 2.779 0.1296 0.6910 -0.6623 +28612TIP3 H141228 7.169 2.690 2.833 0.4254 -0.3142 -0.7170 +28612TIP3 H241229 7.295 2.636 2.769 -0.0444 0.7644 -2.6327 +28613TIP3 OH241230 9.557 2.402 22.329 -0.1334 0.0619 0.1526 +28613TIP3 H141231 9.584 2.405 22.420 -1.0057 1.2752 0.4025 +28613TIP3 H241232 9.465 2.376 22.333 0.0172 -0.5782 -0.4329 +28614TIP3 OH241233 8.631 8.684 20.338 0.7224 -1.1279 0.2017 +28614TIP3 H141234 8.559 8.621 20.335 1.2427 -1.7507 0.6602 +28614TIP3 H241235 8.678 8.669 20.256 -0.2073 -0.0606 -0.5489 +28615TIP3 OH241236 2.036 5.891 20.846 -0.5644 0.1268 -0.1964 +28615TIP3 H141237 2.043 5.815 20.788 -1.5749 -1.2982 1.4483 +28615TIP3 H241238 2.107 5.878 20.910 -0.8372 0.4733 0.1817 +28616TIP3 OH241239 1.023 4.167 1.292 0.3925 0.4935 -0.1440 +28616TIP3 H141240 0.953 4.102 1.295 1.7491 -1.0518 -0.2401 +28616TIP3 H241241 1.049 4.169 1.199 1.6634 -0.3320 0.1688 +28617TIP3 OH241242 5.985 8.369 1.972 0.3519 -0.1494 0.5364 +28617TIP3 H141243 6.079 8.388 1.971 0.5369 -1.0466 0.3265 +28617TIP3 H241244 5.962 8.366 2.064 0.5090 0.1552 0.5879 +28618TIP3 OH241245 2.960 3.721 21.004 -0.0228 -0.4445 0.0993 +28618TIP3 H141246 2.926 3.747 21.089 -1.2820 -0.4989 -0.3585 +28618TIP3 H241247 2.885 3.729 20.944 1.2617 1.3140 -1.3830 +28619TIP3 OH241248 3.952 3.571 21.093 -0.1260 0.0497 0.2271 +28619TIP3 H141249 3.880 3.598 21.150 -0.3289 0.4025 -0.1882 +28619TIP3 H241250 3.988 3.654 21.060 -0.6055 -0.1742 -0.8807 +28620TIP3 OH241251 4.051 3.127 20.492 -0.4735 0.1074 -0.1304 +28620TIP3 H141252 4.110 3.055 20.512 -1.0912 0.3028 2.7487 +28620TIP3 H241253 4.108 3.199 20.465 0.3223 -0.6356 -0.4732 +28621TIP3 OH241254 6.524 9.943 0.444 0.0604 0.5219 0.1845 +28621TIP3 H141255 6.541 10.016 0.385 -1.2149 1.5194 0.9854 +28621TIP3 H241256 6.599 9.943 0.503 0.2587 0.9492 -0.0578 +28622TIP3 OH241257 6.747 5.795 2.546 0.0150 0.5516 -0.5183 +28622TIP3 H141258 6.753 5.748 2.462 0.6526 -0.7697 0.2293 +28622TIP3 H241259 6.785 5.734 2.609 0.0068 1.7398 0.6543 +28623TIP3 OH241260 7.672 8.398 1.621 0.1536 0.7031 0.1553 +28623TIP3 H141261 7.674 8.315 1.670 -1.8795 1.7604 2.2635 +28623TIP3 H241262 7.747 8.447 1.653 0.9906 -0.0503 -0.6175 +28624TIP3 OH241263 3.414 0.737 22.539 -0.0648 0.0165 0.1876 +28624TIP3 H141264 3.404 0.642 22.543 0.1886 0.0140 1.0252 +28624TIP3 H241265 3.388 0.767 22.626 3.6967 0.3012 1.4002 +28625TIP3 OH241266 0.569 8.728 0.393 1.0057 0.8829 0.0378 +28625TIP3 H141267 0.513 8.789 0.345 1.3067 1.6078 0.5851 +28625TIP3 H241268 0.513 8.693 0.462 1.0731 1.2449 0.2857 +28626TIP3 OH241269 6.636 -0.004 20.566 -0.0995 -0.5599 0.1320 +28626TIP3 H141270 6.645 0.091 20.563 -0.2989 -0.5518 -0.2304 +28626TIP3 H241271 6.614 -0.023 20.657 0.1692 -0.2817 0.2601 +28627TIP3 OH241272 6.588 1.500 2.256 -0.5365 0.0363 0.4277 +28627TIP3 H141273 6.606 1.489 2.163 -1.1777 -0.0055 0.3050 +28627TIP3 H241274 6.493 1.512 2.261 -0.2840 2.2519 0.8626 +28628TIP3 OH241275 3.015 1.834 21.576 0.1195 0.2187 0.3349 +28628TIP3 H141276 2.996 1.841 21.670 -0.3974 -0.4003 0.2817 +28628TIP3 H241277 3.060 1.916 21.555 -0.8793 0.9258 0.8606 +28629TIP3 OH241278 10.737 0.375 0.276 0.1534 -0.2169 0.9956 +28629TIP3 H141279 10.790 0.401 0.201 -0.2750 -1.1691 0.3418 +28629TIP3 H241280 10.749 0.445 0.340 -1.0792 1.6617 -0.7208 +28630TIP3 OH241281 6.183 7.543 23.449 0.3894 -0.2365 -0.2804 +28630TIP3 H141282 6.099 7.498 23.444 0.5751 -0.6272 0.0404 +28630TIP3 H241283 6.211 7.530 23.540 0.1333 1.0970 0.0070 +28631TIP3 OH241284 3.011 7.554 20.106 -0.4830 0.6935 -0.3479 +28631TIP3 H141285 3.076 7.605 20.154 -0.2053 -0.1934 0.2570 +28631TIP3 H241286 2.929 7.600 20.119 -0.5652 0.0975 1.6439 +28632TIP3 OH241287 10.528 1.549 20.639 0.5492 -0.7166 -0.1853 +28632TIP3 H141288 10.467 1.504 20.581 0.8078 -0.4609 -0.6727 +28632TIP3 H241289 10.482 1.628 20.666 0.5677 -0.6445 -0.3591 +28633TIP3 OH241290 4.177 10.865 19.942 -0.5243 -0.1550 -0.0154 +28633TIP3 H141291 4.098 10.813 19.927 -0.0566 -0.4664 -1.6461 +28633TIP3 H241292 4.234 10.843 19.868 1.5050 -0.6875 1.6120 +28634TIP3 OH241293 6.687 11.239 19.733 -0.4103 0.5046 -0.2191 +28634TIP3 H141294 6.609 11.206 19.776 1.1459 -1.2265 1.4637 +28634TIP3 H241295 6.717 11.166 19.679 0.0692 1.1413 -0.8284 +28635TIP3 OH241296 5.400 5.413 21.069 -0.3178 0.3334 0.6987 +28635TIP3 H141297 5.334 5.416 20.999 0.6083 -1.5818 -0.3529 +28635TIP3 H241298 5.419 5.504 21.089 -1.8681 0.9211 -0.3280 +28636TIP3 OH241299 2.431 3.891 20.001 0.0234 0.3708 0.1723 +28636TIP3 H141300 2.399 3.831 19.934 1.1488 0.5875 -0.5753 +28636TIP3 H241301 2.361 3.955 20.012 -0.9757 -0.7559 0.5996 +28637TIP3 OH241302 5.270 3.197 2.727 0.1322 0.1711 0.5164 +28637TIP3 H141303 5.293 3.277 2.775 -1.9081 1.6570 -0.8402 +28637TIP3 H241304 5.187 3.170 2.765 -0.3143 0.0134 -0.5561 +28638TIP3 OH241305 2.846 9.845 3.614 0.4958 0.4840 -0.2466 +28638TIP3 H141306 2.816 9.915 3.671 -0.6621 0.3147 -0.6142 +28638TIP3 H241307 2.896 9.787 3.671 0.8582 1.2349 0.2065 +28639TIP3 OH241308 1.979 2.858 3.907 -0.1600 -0.4957 0.2565 +28639TIP3 H141309 1.933 2.910 3.842 0.6852 -1.1477 -0.8869 +28639TIP3 H241310 2.001 2.921 3.977 -0.6898 0.2975 -0.2792 +28640TIP3 OH241311 -0.015 11.253 1.333 -0.8660 0.6886 -0.4927 +28640TIP3 H141312 0.076 11.240 1.358 -0.9290 0.1770 -0.5257 +28640TIP3 H241313 -0.010 11.289 1.244 -0.6367 2.6508 0.2704 +28641TIP3 OH241314 8.444 10.336 22.198 0.2603 -0.0780 -0.8631 +28641TIP3 H141315 8.491 10.420 22.193 -0.7900 0.5322 -0.8412 +28641TIP3 H241316 8.421 10.315 22.108 1.2977 -0.8175 -0.9710 +28642TIP3 OH241317 4.490 7.892 1.873 -0.3993 0.6135 0.3156 +28642TIP3 H141318 4.538 7.962 1.829 -0.4478 -0.6482 -1.8788 +28642TIP3 H241319 4.400 7.924 1.876 -0.7147 0.1303 -2.0198 +28643TIP3 OH241320 5.446 5.184 23.397 -0.2218 0.5015 0.4359 +28643TIP3 H141321 5.508 5.119 23.363 -1.7535 -1.6267 1.5228 +28643TIP3 H241322 5.499 5.240 23.453 1.1085 0.0986 -0.3609 +28644TIP3 OH241323 6.377 0.899 20.860 -0.0058 0.4423 0.7010 +28644TIP3 H141324 6.304 0.941 20.906 -0.2664 -0.3181 1.0046 +28644TIP3 H241325 6.336 0.830 20.809 0.4154 0.5523 0.2059 +28645TIP3 OH241326 1.368 1.250 20.590 -0.1743 -0.3026 0.4193 +28645TIP3 H141327 1.325 1.317 20.537 0.2233 -0.3615 0.0212 +28645TIP3 H241328 1.301 1.224 20.654 -0.7211 -0.3666 -0.1689 +28646TIP3 OH241329 6.171 5.476 20.299 -0.4305 0.5496 0.6647 +28646TIP3 H141330 6.175 5.557 20.350 -2.1059 1.2414 -0.2222 +28646TIP3 H241331 6.080 5.447 20.307 0.0611 -1.0839 0.6866 +28647TIP3 OH241332 6.235 4.621 1.182 -0.2781 -0.0531 -0.1900 +28647TIP3 H141333 6.166 4.571 1.139 -0.1364 -1.0647 0.7071 +28647TIP3 H241334 6.315 4.596 1.137 -0.1529 -0.9797 0.5179 +28648TIP3 OH241335 7.723 11.364 22.496 -0.4522 -0.8462 0.1533 +28648TIP3 H141336 7.664 11.295 22.466 -1.9566 -0.3137 1.7068 +28648TIP3 H241337 7.700 11.377 22.588 1.2196 0.3001 0.4495 +28649TIP3 OH241338 0.201 9.222 2.436 -0.1787 0.6589 0.0965 +28649TIP3 H141339 0.263 9.160 2.474 0.1623 1.1552 0.3539 +28649TIP3 H241340 0.153 9.257 2.511 -0.2411 0.8493 -0.0326 +28650TIP3 OH241341 0.627 2.564 2.783 -0.2603 0.5613 -0.2146 +28650TIP3 H141342 0.680 2.643 2.792 -1.4951 1.6215 -1.6817 +28650TIP3 H241343 0.607 2.538 2.873 2.9532 -0.1075 0.4125 +28651TIP3 OH241344 11.550 6.815 22.033 -0.3005 0.2291 -0.1505 +28651TIP3 H141345 11.619 6.751 22.050 -1.5687 -1.0896 0.2710 +28651TIP3 H241346 11.592 6.882 21.979 1.0608 -1.0147 -0.7049 +28652TIP3 OH241347 4.210 10.910 0.759 -0.2982 -0.4045 -0.5454 +28652TIP3 H141348 4.306 10.908 0.761 -0.2940 -0.2734 -0.6390 +28652TIP3 H241349 4.188 10.914 0.666 -0.4509 -3.4337 -0.7631 +28653TIP3 OH241350 5.254 6.448 2.130 -0.2114 -0.5321 -0.3771 +28653TIP3 H141351 5.172 6.450 2.180 0.4177 1.4337 0.6766 +28653TIP3 H241352 5.320 6.482 2.191 1.4548 -2.1933 -1.1453 +28654TIP3 OH241353 0.392 8.890 0.272 0.8840 0.1297 -0.3058 +28654TIP3 H141354 0.315 8.841 0.302 2.0608 -0.2564 2.4032 +28654TIP3 H241355 0.359 8.944 0.200 -1.6188 -0.9201 -0.0736 +28655TIP3 OH241356 10.035 4.207 0.552 0.0631 -0.0119 -0.5572 +28655TIP3 H141357 10.084 4.128 0.529 -2.2143 -2.8225 3.1046 +28655TIP3 H241358 10.094 4.255 0.610 0.4544 -0.4912 -0.5489 +28656TIP3 OH241359 1.380 11.154 20.057 -0.2455 0.3506 -0.1184 +28656TIP3 H141360 1.444 11.141 20.127 0.7093 0.8698 -0.8648 +28656TIP3 H241361 1.296 11.132 20.096 0.5699 -2.2736 0.3382 +28657TIP3 OH241362 3.532 3.749 3.341 -0.5884 0.3856 -0.0020 +28657TIP3 H141363 3.587 3.671 3.335 0.6828 1.1121 1.4553 +28657TIP3 H241364 3.522 3.764 3.435 -3.5966 0.1203 -0.1954 +28658TIP3 OH241365 4.677 5.559 21.786 0.4482 -0.0352 -0.5798 +28658TIP3 H141366 4.597 5.554 21.839 0.2433 -0.4601 -0.9180 +28658TIP3 H241367 4.698 5.652 21.784 -0.0848 0.0921 -0.5496 +28659TIP3 OH241368 4.705 7.396 21.317 0.2088 -0.9296 -0.3182 +28659TIP3 H141369 4.678 7.310 21.284 -1.1343 -1.0336 0.9428 +28659TIP3 H241370 4.772 7.377 21.382 0.5544 -0.9508 -0.6777 +28660TIP3 OH241371 3.659 8.058 0.326 0.1942 -0.6665 -0.0253 +28660TIP3 H141372 3.675 8.099 0.241 0.8124 -2.0338 -0.6018 +28660TIP3 H241373 3.745 8.025 0.353 -0.2854 -1.6058 0.3987 +28661TIP3 OH241374 3.634 0.985 21.431 -0.0193 0.0848 -0.2449 +28661TIP3 H141375 3.588 1.061 21.395 1.7247 1.0206 -0.6099 +28661TIP3 H241376 3.672 1.016 21.513 0.8946 -0.3308 -0.5031 +28662TIP3 OH241377 2.549 6.528 1.103 0.5934 -0.0864 0.1019 +28662TIP3 H141378 2.549 6.444 1.057 1.9404 0.6319 -1.2901 +28662TIP3 H241379 2.614 6.516 1.172 -0.3931 -0.6929 0.9564 +28663TIP3 OH241380 0.866 3.392 23.302 0.2622 0.2861 0.1823 +28663TIP3 H141381 0.957 3.401 23.273 0.0821 -0.1887 -0.5810 +28663TIP3 H241382 0.833 3.319 23.250 -0.8232 1.0412 -0.2068 +28664TIP3 OH241383 4.296 11.263 22.120 0.7486 0.0786 -0.3102 +28664TIP3 H141384 4.313 11.174 22.151 1.1735 0.2444 -0.0594 +28664TIP3 H241385 4.321 11.320 22.193 -1.4787 0.3313 0.3261 +28665TIP3 OH241386 3.920 10.107 1.492 -0.0253 -0.5381 -0.8678 +28665TIP3 H141387 3.863 10.181 1.510 1.0906 -0.1084 1.1391 +28665TIP3 H241388 3.870 10.031 1.522 0.8152 -0.0526 2.0818 +28666TIP3 OH241389 8.580 11.297 23.278 0.2810 -0.0801 0.0137 +28666TIP3 H141390 8.586 11.322 23.186 -1.1636 -0.1840 -0.1276 +28666TIP3 H241391 8.535 11.370 23.320 -1.8968 -1.3594 0.0219 +28667TIP3 OH241392 2.965 6.316 21.062 -0.1523 -0.0555 -0.4697 +28667TIP3 H141393 2.976 6.400 21.018 -0.8874 -0.6084 -1.7530 +28667TIP3 H241394 2.870 6.303 21.066 -0.2496 0.6827 2.7187 +28668TIP3 OH241395 1.242 10.470 19.446 0.4277 0.3250 -0.2075 +28668TIP3 H141396 1.169 10.437 19.497 1.0043 -1.6939 -0.6107 +28668TIP3 H241397 1.203 10.501 19.364 -0.0811 0.1186 -0.0453 +28669TIP3 OH241398 2.655 9.354 22.019 -0.0806 0.2353 -0.0609 +28669TIP3 H141399 2.721 9.413 22.055 -1.9006 2.9845 -0.8772 +28669TIP3 H241400 2.696 9.319 21.939 0.9563 0.5572 0.3113 +28670TIP3 OH241401 6.681 5.772 1.714 0.3064 -0.1243 -0.4564 +28670TIP3 H141402 6.627 5.832 1.766 -1.9125 -0.8612 -1.7681 +28670TIP3 H241403 6.623 5.699 1.694 1.7410 -0.8708 -2.1257 +28671TIP3 OH241404 0.439 1.794 2.469 -0.1493 0.2938 0.1566 +28671TIP3 H141405 0.469 1.860 2.532 0.7646 0.8525 -0.8385 +28671TIP3 H241406 0.377 1.840 2.413 0.7609 0.4393 -0.7683 +28672TIP3 OH241407 8.882 0.046 22.250 -0.1331 0.3428 -0.3148 +28672TIP3 H141408 8.805 0.016 22.299 -2.3036 1.5052 -2.7426 +28672TIP3 H241409 8.891 0.139 22.273 -0.1552 0.4812 -0.8384 +28673TIP3 OH241410 1.213 4.465 19.646 0.0739 0.1714 0.2653 +28673TIP3 H141411 1.195 4.559 19.641 -0.2737 0.3023 2.8074 +28673TIP3 H241412 1.163 4.435 19.722 0.8136 -1.9264 -0.0144 +28674TIP3 OH241413 2.377 9.564 1.051 -0.0112 -0.2569 0.0393 +28674TIP3 H141414 2.299 9.590 1.002 -0.4653 -2.2451 -0.3662 +28674TIP3 H241415 2.363 9.601 1.138 -1.4706 -0.6812 0.0091 +28675TIP3 OH241416 0.913 5.615 2.281 0.2181 -0.5665 0.0969 +28675TIP3 H141417 0.945 5.684 2.222 1.1518 -1.4286 -0.4323 +28675TIP3 H241418 0.927 5.650 2.369 1.6396 -0.4722 -0.1458 +28676TIP3 OH241419 2.818 0.563 22.531 0.8597 -0.6645 0.2803 +28676TIP3 H141420 2.908 0.594 22.540 0.3308 0.5364 2.0841 +28676TIP3 H241421 2.823 0.469 22.551 1.8915 -0.9360 -1.1246 +28677TIP3 OH241422 1.290 6.027 20.367 0.3463 -0.1474 0.2780 +28677TIP3 H141423 1.286 5.966 20.441 -0.4485 -0.0374 0.3301 +28677TIP3 H241424 1.216 6.086 20.380 0.7126 0.4116 -0.1409 +28678TIP3 OH241425 8.360 0.488 1.172 -0.5084 0.4118 -0.4967 +28678TIP3 H141426 8.335 0.494 1.080 -0.2794 0.7728 -0.5368 +28678TIP3 H241427 8.277 0.496 1.220 -0.9175 -1.8428 -0.7087 +28679TIP3 OH241428 11.635 7.385 4.186 -0.5709 0.1913 0.2048 +28679TIP3 H141429 11.627 7.447 4.113 1.4342 -0.7180 -0.8615 +28679TIP3 H241430 11.558 7.329 4.178 -1.7624 1.7140 0.4364 +28680TIP3 OH241431 9.860 4.374 0.080 -0.2130 -0.5514 0.0250 +28680TIP3 H141432 9.883 4.286 0.110 1.1329 -0.8387 -1.6774 +28680TIP3 H241433 9.819 4.415 0.156 0.8345 -2.0051 1.4529 +28681TIP3 OH241434 7.349 9.812 20.695 -0.1626 0.3196 0.3657 +28681TIP3 H141435 7.306 9.865 20.629 -2.0081 -0.5027 0.8353 +28681TIP3 H241436 7.280 9.791 20.759 0.3551 -2.7622 0.1006 +28682TIP3 OH241437 10.917 5.631 21.913 -0.2935 0.2346 -0.0448 +28682TIP3 H141438 10.996 5.680 21.893 -0.4231 0.2563 -0.5051 +28682TIP3 H241439 10.845 5.692 21.895 -0.3814 1.1323 2.8189 +28683TIP3 OH241440 4.216 8.638 2.179 -0.1147 0.3211 -0.2424 +28683TIP3 H141441 4.179 8.569 2.123 -0.5769 -0.5420 1.0796 +28683TIP3 H241442 4.167 8.717 2.155 0.5484 0.2763 -1.9096 +28684TIP3 OH241443 3.443 6.371 21.382 0.3122 0.2106 0.4520 +28684TIP3 H141444 3.434 6.349 21.475 1.4941 1.1682 0.8171 +28684TIP3 H241445 3.537 6.384 21.370 0.1745 0.0390 -0.9029 +28685TIP3 OH241446 10.373 2.108 19.467 -0.3989 -0.0401 -0.9089 +28685TIP3 H141447 10.298 2.082 19.520 -0.5813 1.8838 -0.1528 +28685TIP3 H241448 10.377 2.203 19.476 0.7576 0.1361 -2.7907 +28686TIP3 OH241449 2.445 7.814 2.573 0.2125 -0.7784 0.0808 +28686TIP3 H141450 2.351 7.801 2.570 0.1578 -0.4084 0.1914 +28686TIP3 H241451 2.463 7.838 2.664 0.3885 -0.6637 0.0172 +28687TIP3 OH241452 2.552 9.731 23.091 0.8772 0.2394 0.3523 +28687TIP3 H141453 2.556 9.648 23.139 -3.4035 0.3543 1.3201 +28687TIP3 H241454 2.591 9.795 23.150 2.4620 -0.7134 0.4055 +28688TIP3 OH241455 10.440 10.954 22.235 -0.2251 -0.3149 -0.2760 +28688TIP3 H141456 10.346 10.975 22.237 -1.0277 -3.4453 -0.3337 +28688TIP3 H241457 10.479 11.019 22.294 -2.8853 -0.6626 2.1412 +28689TIP3 OH241458 0.621 6.537 20.327 1.1695 -0.1913 -0.2404 +28689TIP3 H141459 0.702 6.574 20.362 0.7872 1.7503 -1.3133 +28689TIP3 H241460 0.554 6.603 20.345 -0.2164 -1.7056 0.5306 +28690TIP3 OH241461 9.514 9.466 3.034 0.3003 -0.0792 -0.0935 +28690TIP3 H141462 9.485 9.512 2.956 -0.9407 -0.2712 0.2358 +28690TIP3 H241463 9.589 9.414 3.005 0.1712 0.2408 -1.0269 +28691TIP3 OH241464 4.612 3.784 20.074 0.7544 -0.1830 -0.2285 +28691TIP3 H141465 4.520 3.805 20.087 0.7907 -0.3453 0.3424 +28691TIP3 H241466 4.645 3.853 20.016 0.6276 0.7555 0.7748 +28692TIP3 OH241467 1.373 2.608 4.111 0.5045 0.1427 0.0736 +28692TIP3 H141468 1.301 2.637 4.168 1.9182 -0.3701 2.2385 +28692TIP3 H241469 1.447 2.595 4.170 2.1310 -0.3059 -1.9369 +28693TIP3 OH241470 2.492 4.752 1.311 -0.5562 0.3421 0.0410 +28693TIP3 H141471 2.449 4.828 1.349 0.2583 0.9641 -0.2479 +28693TIP3 H241472 2.585 4.766 1.329 -0.2311 0.2474 -1.4857 +28694TIP3 OH241473 8.938 4.675 1.644 0.2289 0.0330 0.3914 +28694TIP3 H141474 8.963 4.742 1.581 -0.8441 0.3791 0.3092 +28694TIP3 H241475 8.915 4.723 1.723 -1.9684 -0.0672 -0.1240 +28695TIP3 OH241476 9.880 8.085 22.784 0.1044 -0.2366 0.1681 +28695TIP3 H141477 9.860 8.074 22.691 1.7224 0.6043 -0.3242 +28695TIP3 H241478 9.813 8.034 22.830 -0.9172 -0.4047 -1.4368 +28696TIP3 OH241479 8.540 2.503 23.466 -0.4916 -0.0458 0.0979 +28696TIP3 H141480 8.513 2.585 23.426 0.5603 -0.2085 -1.0236 +28696TIP3 H241481 8.634 2.498 23.449 -0.4004 -1.1186 0.8160 +28697TIP3 OH241482 11.118 6.858 2.135 -0.9302 0.3223 0.4868 +28697TIP3 H141483 11.164 6.846 2.217 0.6532 0.4756 -0.3423 +28697TIP3 H241484 11.128 6.775 2.089 -0.9812 0.5514 0.0558 +28698TIP3 OH241485 2.604 5.050 21.189 -0.2942 0.0145 -0.0872 +28698TIP3 H141486 2.661 5.010 21.255 0.5245 1.7335 0.3058 +28698TIP3 H241487 2.663 5.071 21.117 -0.9672 -0.7249 -0.8731 +28699TIP3 OH241488 2.153 0.217 2.186 -0.4693 -0.0520 -0.0359 +28699TIP3 H141489 2.147 0.142 2.127 -2.0453 0.5226 -0.6357 +28699TIP3 H241490 2.082 0.205 2.249 0.4015 0.0089 1.0001 +28700TIP3 OH241491 11.215 9.221 20.239 -0.0020 0.0357 -0.1408 +28700TIP3 H141492 11.146 9.230 20.174 -0.8079 -0.4872 0.6131 +28700TIP3 H241493 11.286 9.176 20.193 -0.2368 0.4092 -0.8732 +28701TIP3 OH241494 1.611 8.792 1.566 -0.4868 0.0236 -0.5235 +28701TIP3 H141495 1.663 8.865 1.532 3.1490 -1.1839 1.7619 +28701TIP3 H241496 1.643 8.780 1.656 -3.3353 -2.3020 0.3409 +28702TIP3 OH241497 1.553 6.109 3.951 0.0970 -0.0819 -0.0084 +28702TIP3 H141498 1.570 6.027 3.998 -1.3069 0.3292 1.2876 +28702TIP3 H241499 1.619 6.170 3.983 0.3095 -0.3293 0.0238 +28703TIP3 OH241500 2.833 10.721 -0.019 -0.5150 -0.0359 0.0449 +28703TIP3 H141501 2.895 10.651 -0.004 -0.2472 -0.1155 -1.3126 +28703TIP3 H241502 2.825 10.765 0.065 3.0439 1.3272 -0.1612 +28704TIP3 OH241503 3.235 9.101 0.899 -0.4035 0.1545 -0.3746 +28704TIP3 H141504 3.185 9.108 0.980 1.0190 -1.7347 0.7208 +28704TIP3 H241505 3.297 9.174 0.902 2.7942 -2.3806 2.6189 +28705TIP3 OH241506 6.361 4.565 22.753 0.1544 -0.2173 -0.4921 +28705TIP3 H141507 6.279 4.524 22.780 0.4923 -0.3593 0.3611 +28705TIP3 H241508 6.370 4.542 22.661 -0.8053 -0.1219 -0.6265 +28706TIP3 OH241509 4.331 9.131 3.815 0.1553 -0.2580 -1.1435 +28706TIP3 H141510 4.289 9.053 3.851 -2.0916 1.2298 -0.3324 +28706TIP3 H241511 4.418 9.133 3.856 -0.8870 -0.7175 1.2618 +28707TIP3 OH241512 11.047 9.613 20.452 0.0915 -0.3168 -0.3122 +28707TIP3 H141513 11.020 9.527 20.487 0.0730 -0.6347 -1.0952 +28707TIP3 H241514 11.123 9.594 20.397 1.0438 0.3820 0.7067 +28708TIP3 OH241515 0.705 2.069 2.481 0.0302 -0.3935 0.1689 +28708TIP3 H141516 0.745 2.155 2.487 -0.9448 0.0072 3.9659 +28708TIP3 H241517 0.629 2.081 2.425 -0.4284 1.4292 1.0998 +28709TIP3 OH241518 1.561 7.644 1.995 0.1585 -0.2777 -0.1207 +28709TIP3 H141519 1.500 7.627 2.066 -0.4791 0.2946 -0.5216 +28709TIP3 H241520 1.639 7.679 2.039 0.7637 -2.3091 0.5257 +28710TIP3 OH241521 4.618 0.991 0.349 -1.0019 0.2097 -0.2216 +28710TIP3 H141522 4.676 1.012 0.276 -0.6555 -2.0720 -0.6766 +28710TIP3 H241523 4.571 0.912 0.321 -1.4647 -0.2470 1.6855 +28711TIP3 OH241524 9.159 10.951 21.740 -0.2955 -0.1969 0.0553 +28711TIP3 H141525 9.229 10.922 21.798 -0.7633 0.1494 0.8180 +28711TIP3 H241526 9.189 11.036 21.706 -0.6520 0.3098 0.9684 +28712TIP3 OH241527 0.230 4.695 1.912 -0.0998 0.3757 -0.0237 +28712TIP3 H141528 0.173 4.770 1.930 0.2808 0.4911 0.7528 +28712TIP3 H241529 0.172 4.619 1.913 -0.8753 0.8150 -2.9085 +28713TIP3 OH241530 1.221 10.299 23.142 -0.3492 1.2969 0.6266 +28713TIP3 H141531 1.194 10.388 23.121 -1.7528 0.4070 -1.6810 +28713TIP3 H241532 1.141 10.247 23.133 0.2101 -0.0877 2.9321 +28714TIP3 OH241533 7.606 5.903 22.625 -0.1590 -0.6925 -0.4821 +28714TIP3 H141534 7.522 5.868 22.596 -0.2534 -0.2647 -0.7412 +28714TIP3 H241535 7.598 5.998 22.611 0.7176 -0.7457 -1.4240 +28715TIP3 OH241536 1.210 1.206 22.366 0.6863 0.3177 0.1094 +28715TIP3 H141537 1.158 1.128 22.386 -0.2382 0.0760 -2.7035 +28715TIP3 H241538 1.301 1.178 22.376 0.3662 -0.0456 2.5191 +28716TIP3 OH241539 3.120 9.218 20.390 0.2220 -0.2336 0.2170 +28716TIP3 H141540 3.160 9.224 20.477 -0.5796 0.5438 0.5459 +28716TIP3 H241541 3.053 9.287 20.390 -0.4418 -0.8640 -0.6755 +28717TIP3 OH241542 10.903 7.748 1.405 0.3597 1.2475 -0.1364 +28717TIP3 H141543 10.952 7.700 1.472 -0.0906 -0.6054 -1.0793 +28717TIP3 H241544 10.817 7.762 1.445 -0.2999 -0.8854 -0.6881 +28718TIP3 OH241545 9.034 5.451 21.405 0.3563 0.0248 0.1856 +28718TIP3 H141546 9.107 5.511 21.390 1.2987 -1.1528 -0.0577 +28718TIP3 H241547 9.027 5.444 21.500 1.8557 -1.3492 0.2323 +28719TIP3 OH241548 6.055 9.352 21.535 0.5162 -0.2668 -0.7677 +28719TIP3 H141549 5.983 9.299 21.501 1.6117 -1.0142 -2.0250 +28719TIP3 H241550 6.094 9.299 21.604 -0.1421 0.1445 -0.0755 +28720TIP3 OH241551 0.545 6.302 20.880 0.1719 -0.6018 -0.5076 +28720TIP3 H141552 0.547 6.330 20.971 -1.4839 -0.6399 -0.4229 +28720TIP3 H241553 0.555 6.383 20.830 -4.4585 0.4484 -0.2678 +28721TIP3 OH241554 6.182 6.133 19.953 -0.0564 -0.3974 0.2198 +28721TIP3 H141555 6.183 6.224 19.983 0.4173 -0.0654 -0.7755 +28721TIP3 H241556 6.275 6.108 19.953 0.0658 -0.0884 -1.8077 +28722TIP3 OH241557 1.854 6.292 21.741 -0.6136 -0.2727 0.3491 +28722TIP3 H141558 1.808 6.276 21.823 -0.3679 1.7003 0.9231 +28722TIP3 H241559 1.798 6.353 21.692 0.2572 0.3201 0.0438 +28723TIP3 OH241560 6.739 1.007 0.834 0.3136 0.0435 0.1201 +28723TIP3 H141561 6.692 0.932 0.870 -0.5374 1.3870 1.9786 +28723TIP3 H241562 6.693 1.028 0.753 -0.5703 -0.3601 0.5027 +28724TIP3 OH241563 2.121 5.441 2.915 0.1167 -0.8245 -0.2018 +28724TIP3 H141564 2.040 5.467 2.960 1.0084 -0.8067 1.4504 +28724TIP3 H241565 2.104 5.351 2.887 -0.5597 -0.7464 -0.0662 +28725TIP3 OH241566 1.459 4.347 2.487 -0.0248 0.1679 0.0562 +28725TIP3 H141567 1.481 4.259 2.518 -1.6921 -0.6161 -0.8603 +28725TIP3 H241568 1.539 4.398 2.502 0.5899 -1.1674 1.7391 +28726TIP3 OH241569 8.786 10.673 22.176 -0.4220 0.3483 0.5191 +28726TIP3 H141570 8.859 10.666 22.114 -1.7712 0.9474 -1.2116 +28726TIP3 H241571 8.826 10.704 22.257 1.3549 -0.1687 -0.1147 +28727TIP3 OH241572 4.433 5.127 2.972 0.3556 -0.5704 1.0693 +28727TIP3 H141573 4.424 5.067 3.047 -0.5596 -0.9935 0.6366 +28727TIP3 H241574 4.347 5.169 2.965 0.3850 -0.6590 0.1509 +28728TIP3 OH241575 0.764 0.310 21.892 -0.4801 0.7643 0.3225 +28728TIP3 H141576 0.770 0.336 21.983 0.4342 -2.3003 1.2677 +28728TIP3 H241577 0.855 0.307 21.862 -0.6005 -0.4277 0.0406 +28729TIP3 OH241578 5.920 5.900 0.842 -0.0869 0.3501 0.3436 +28729TIP3 H141579 5.829 5.900 0.812 0.3527 0.8641 -1.0686 +28729TIP3 H241580 5.915 5.934 0.932 -1.2923 0.2859 0.3239 +28730TIP3 OH241581 7.694 2.551 23.249 0.1424 -0.0941 -0.2380 +28730TIP3 H141582 7.631 2.513 23.189 -0.1644 -1.3227 0.8354 +28730TIP3 H241583 7.641 2.594 23.317 0.4756 0.4732 -0.3268 +28731TIP3 OH241584 3.047 3.594 21.417 -0.1036 -0.2758 -0.0617 +28731TIP3 H141585 3.071 3.591 21.325 0.5045 -0.1468 0.0903 +28731TIP3 H241586 3.078 3.680 21.447 0.8975 -0.8469 0.5820 +28732TIP3 OH241587 0.908 6.252 23.259 -0.2025 0.1526 0.3061 +28732TIP3 H141588 0.872 6.336 23.231 0.6096 0.2331 -0.5286 +28732TIP3 H241589 1.003 6.265 23.258 -0.0924 -0.4209 1.3106 +28733TIP3 OH241590 1.081 3.984 22.249 -0.4408 -0.1352 0.2232 +28733TIP3 H141591 1.002 4.015 22.204 0.8241 0.9404 -1.3544 +28733TIP3 H241592 1.114 3.913 22.194 0.1372 -0.0260 0.4238 +28734TIP3 OH241593 1.019 2.070 -0.035 -0.0749 -0.0110 0.2949 +28734TIP3 H141594 1.078 2.136 0.002 0.9324 -1.7020 1.8428 +28734TIP3 H241595 0.999 2.012 0.038 -1.3995 -1.1246 -0.8911 +28735TIP3 OH241596 2.047 4.405 0.730 -0.1034 0.0300 0.3069 +28735TIP3 H141597 2.122 4.455 0.763 0.1789 0.7769 -1.4034 +28735TIP3 H241598 1.971 4.442 0.775 0.3659 0.3413 0.8585 +28736TIP3 OH241599 8.797 11.584 0.345 0.9246 -0.0716 0.1612 +28736TIP3 H141600 8.802 11.498 0.387 2.7824 -0.3728 -0.5797 +28736TIP3 H241601 8.888 11.611 0.334 0.4515 1.0289 -1.5761 +28737TIP3 OH241602 5.566 10.226 2.580 -0.1724 -0.4639 -0.2752 +28737TIP3 H141603 5.570 10.139 2.539 0.9764 -0.5306 -0.0579 +28737TIP3 H241604 5.654 10.262 2.569 0.1838 -0.4429 2.0231 +28738TIP3 OH241605 6.712 0.653 2.605 0.5591 -0.5268 0.2022 +28738TIP3 H141606 6.711 0.558 2.590 1.9824 -0.5173 -0.0708 +28738TIP3 H241607 6.696 0.662 2.699 -2.2751 -0.8663 -0.1377 +28739TIP3 OH241608 2.257 10.676 19.829 -0.0391 0.4032 -0.0347 +28739TIP3 H141609 2.212 10.749 19.871 0.7713 0.2962 1.0751 +28739TIP3 H241610 2.188 10.615 19.806 -0.4879 0.2146 1.6976 +28740TIP3 OH241611 9.402 7.029 20.682 0.2586 -0.0302 -0.1629 +28740TIP3 H141612 9.479 7.064 20.637 -0.3044 1.9352 0.3275 +28740TIP3 H241613 9.344 7.001 20.611 0.8054 -0.1511 -0.5704 +28741TIP3 OH241614 0.035 0.082 0.155 0.4730 -0.5647 -0.2516 +28741TIP3 H141615 0.032 0.094 0.060 0.3620 -1.2844 -0.3464 +28741TIP3 H241616 0.112 0.131 0.183 -0.6913 1.4617 -0.4211 +28742TIP3 OH241617 1.219 6.598 19.407 0.2601 0.4631 0.2166 +28742TIP3 H141618 1.268 6.526 19.368 -0.1200 0.4573 -0.2582 +28742TIP3 H241619 1.201 6.657 19.334 -0.5047 0.4303 0.3682 +28743TIP3 OH241620 8.845 10.022 0.121 0.5450 -0.2689 0.3929 +28743TIP3 H141621 8.803 9.961 0.181 -1.1677 -0.2094 -0.6722 +28743TIP3 H241622 8.774 10.055 0.066 1.6606 1.5536 -0.0566 +28744TIP3 OH241623 9.926 4.069 23.132 0.4126 0.1023 -0.2311 +28744TIP3 H141624 9.972 4.074 23.048 1.2703 0.1703 0.2297 +28744TIP3 H241625 9.885 3.983 23.131 -0.3482 0.4484 -1.0894 +28745TIP3 OH241626 4.812 10.239 22.862 -0.0341 -0.3583 -0.0615 +28745TIP3 H141627 4.880 10.268 22.922 0.2863 -1.5004 0.1668 +28745TIP3 H241628 4.739 10.297 22.878 0.1361 -0.4789 1.2700 +28746TIP3 OH241629 10.755 9.466 1.524 -0.1783 -0.3922 0.0748 +28746TIP3 H141630 10.703 9.458 1.604 -3.1145 1.6660 -1.4870 +28746TIP3 H241631 10.729 9.391 1.470 -0.9255 0.1809 -0.3710 +28747TIP3 OH241632 2.954 6.938 2.545 -0.0752 -0.4536 0.4688 +28747TIP3 H141633 2.888 6.997 2.581 -1.0454 -1.9240 1.1976 +28747TIP3 H241634 2.936 6.937 2.451 -2.4110 -2.3189 0.8699 +28748TIP3 OH241635 0.379 1.655 1.827 -0.0806 -0.5918 -0.2441 +28748TIP3 H141636 0.418 1.592 1.888 3.4667 0.7278 -0.8939 +28748TIP3 H241637 0.285 1.650 1.844 0.5173 -1.8950 3.7175 +28749TIP3 OH241638 0.587 10.580 22.644 -0.4348 -0.3505 0.4376 +28749TIP3 H141639 0.557 10.511 22.585 0.4036 -0.7114 0.4233 +28749TIP3 H241640 0.628 10.533 22.717 -0.7140 0.1116 0.8993 +28750TIP3 OH241641 1.092 7.574 1.484 0.1000 0.5259 0.2907 +28750TIP3 H141642 1.109 7.499 1.541 -2.1313 -0.9886 -0.9197 +28750TIP3 H241643 0.997 7.586 1.487 0.1069 1.5373 -1.7072 +28751TIP3 OH241644 2.865 2.634 2.659 0.6422 -0.8646 0.2030 +28751TIP3 H141645 2.829 2.562 2.608 -0.3696 -0.8422 0.8507 +28751TIP3 H241646 2.912 2.591 2.730 1.0956 -0.8902 -0.1118 +28752TIP3 OH241647 2.517 0.869 21.029 -0.3441 0.4182 0.1523 +28752TIP3 H141648 2.528 0.935 20.962 0.9260 1.3633 1.2434 +28752TIP3 H241649 2.507 0.918 21.111 0.9410 -0.7097 1.0358 +28753TIP3 OH241650 0.983 6.698 19.517 0.2867 -0.1909 0.0452 +28753TIP3 H141651 0.989 6.793 19.502 -0.9091 0.1209 1.3115 +28753TIP3 H241652 1.067 6.664 19.486 1.5817 1.5470 1.3799 +28754TIP3 OH241653 4.198 1.051 20.009 -0.0656 -0.3454 -0.8833 +28754TIP3 H141654 4.266 1.031 19.945 1.8383 0.3708 0.8003 +28754TIP3 H241655 4.184 1.146 20.000 0.4946 -0.1676 -0.0310 +28755TIP3 OH241656 7.238 11.423 0.064 0.0469 -0.1125 -0.1253 +28755TIP3 H141657 7.307 11.480 0.030 -0.4016 1.1390 0.9741 +28755TIP3 H241658 7.178 11.412 -0.010 0.9089 -0.4035 -0.7948 +28756TIP3 OH241659 9.985 10.953 1.872 0.0870 0.1346 0.0042 +28756TIP3 H141660 9.980 10.858 1.866 -3.4330 0.0245 1.7010 +28756TIP3 H241661 9.978 10.971 1.966 0.5559 2.0644 -0.2840 +28757TIP3 OH241662 4.517 0.716 2.282 0.3317 0.8771 0.1434 +28757TIP3 H141663 4.571 0.694 2.206 -0.8727 -1.6981 -0.0813 +28757TIP3 H241664 4.554 0.798 2.315 2.3922 0.8223 -1.7887 +28758TIP3 OH241665 7.827 0.928 3.112 -0.1547 0.0536 0.1243 +28758TIP3 H141666 7.740 0.939 3.152 -0.8631 1.5253 -1.6583 +28758TIP3 H241667 7.809 0.906 3.021 1.3395 0.4124 -0.2859 +28759TIP3 OH241668 6.352 11.332 20.606 -0.1543 -0.1352 0.4534 +28759TIP3 H141669 6.292 11.397 20.642 -1.0721 0.4375 -1.9289 +28759TIP3 H241670 6.352 11.348 20.512 2.5659 -1.1594 0.1791 +28760TIP3 OH241671 2.260 1.367 22.601 0.4209 0.7898 -0.0286 +28760TIP3 H141672 2.211 1.352 22.682 0.7368 -1.5415 -0.2138 +28760TIP3 H241673 2.314 1.443 22.620 0.0938 0.6259 1.7665 +28761TIP3 OH241674 0.292 2.085 3.093 0.4875 -0.2774 0.2607 +28761TIP3 H141675 0.209 2.092 3.141 -0.5378 -2.9910 -0.9591 +28761TIP3 H241676 0.327 2.000 3.118 1.7348 -0.1736 -1.0256 +28762TIP3 OH241677 8.832 2.607 0.508 -0.2258 0.1488 0.7273 +28762TIP3 H141678 8.852 2.513 0.506 -0.9255 -0.0309 1.6494 +28762TIP3 H241679 8.791 2.624 0.424 -0.6898 -0.5105 0.8129 +28763TIP3 OH241680 11.377 3.486 0.221 -0.3204 0.5115 -0.7901 +28763TIP3 H141681 11.328 3.555 0.265 1.3154 -0.4258 2.8551 +28763TIP3 H241682 11.311 3.419 0.202 -1.0743 0.8372 0.5598 +28764TIP3 OH241683 2.639 9.718 22.730 0.0217 -0.5067 0.2759 +28764TIP3 H141684 2.563 9.663 22.746 -0.6359 0.7598 1.8234 +28764TIP3 H241685 2.602 9.800 22.695 0.7709 -0.2385 0.0990 +28765TIP3 OH241686 7.369 6.002 0.676 0.4014 -0.3401 0.3309 +28765TIP3 H141687 7.439 5.959 0.628 -0.1057 0.9259 -1.6843 +28765TIP3 H241688 7.302 5.935 0.687 0.0018 -0.3687 -1.9366 +28766TIP3 OH241689 3.465 7.116 20.863 -0.3350 -0.0070 -0.0250 +28766TIP3 H141690 3.423 7.133 20.948 1.3442 -1.1861 1.0969 +28766TIP3 H241691 3.439 7.026 20.841 -1.6813 0.6599 -1.3733 +28767TIP3 OH241692 9.805 3.981 22.756 0.3139 0.2096 0.2283 +28767TIP3 H141693 9.889 4.016 22.786 -0.1390 -0.0731 1.9447 +28767TIP3 H241694 9.793 3.900 22.805 -1.5572 0.9226 1.0707 +28768TIP3 OH241695 11.062 5.097 21.439 -0.0478 0.4991 0.2511 +28768TIP3 H141696 11.094 5.010 21.414 -1.9732 0.1297 -1.1270 +28768TIP3 H241697 11.059 5.146 21.356 0.4651 1.7216 0.9195 +28769TIP3 OH241698 4.891 8.198 22.545 0.2579 -0.5140 0.3854 +28769TIP3 H141699 4.980 8.216 22.515 0.4386 -1.0247 0.6120 +28769TIP3 H241700 4.872 8.268 22.607 0.3729 -0.2098 0.0790 +28770TIP3 OH241701 4.280 11.490 1.210 -0.6488 0.2138 -0.0570 +28770TIP3 H141702 4.328 11.412 1.236 0.6568 0.6749 -0.9907 +28770TIP3 H241703 4.302 11.556 1.276 0.9643 0.7594 -1.0933 +28771TIP3 OH241704 2.466 5.145 20.361 -0.4543 -0.8601 0.4051 +28771TIP3 H141705 2.517 5.110 20.287 1.6378 0.4677 1.1370 +28771TIP3 H241706 2.510 5.112 20.439 -0.6443 0.3942 1.0746 +28772TIP3 OH241707 5.556 2.393 21.115 1.0017 -0.0723 0.3985 +28772TIP3 H141708 5.632 2.396 21.057 0.9735 -0.5650 0.3288 +28772TIP3 H241709 5.563 2.308 21.159 1.3779 0.5671 1.5966 +28773TIP3 OH241710 5.446 2.911 3.313 -0.0912 0.5055 0.6495 +28773TIP3 H141711 5.392 2.896 3.390 -1.2668 1.7087 0.0889 +28773TIP3 H241712 5.431 3.003 3.290 2.4650 1.0118 0.6704 +28774TIP3 OH241713 0.283 8.440 0.210 -0.1301 0.1155 -0.0563 +28774TIP3 H141714 0.335 8.360 0.206 0.4211 0.4670 0.0262 +28774TIP3 H241715 0.194 8.412 0.186 0.1947 -0.3968 -0.6848 +28775TIP3 OH241716 0.336 3.489 22.999 -0.1500 -0.2716 -0.3958 +28775TIP3 H141717 0.302 3.402 23.019 -0.1645 -0.2190 -0.1911 +28775TIP3 H241718 0.393 3.510 23.074 -1.1653 0.4421 0.1868 +28776TIP3 OH241719 7.566 5.571 2.630 -0.3948 -0.3901 0.4739 +28776TIP3 H141720 7.645 5.610 2.593 0.6122 -1.9590 0.9010 +28776TIP3 H241721 7.535 5.510 2.564 -0.9397 -0.1951 0.5399 +28777TIP3 OH241722 10.291 8.083 4.590 -0.1153 -0.4286 0.3057 +28777TIP3 H141723 10.317 8.174 4.580 -1.3000 0.0619 1.4297 +28777TIP3 H241724 10.275 8.072 4.683 -1.3182 -1.3943 0.0195 +28778TIP3 OH241725 1.008 9.992 21.446 -0.0496 -0.5067 0.3193 +28778TIP3 H141726 1.042 9.918 21.397 -0.6567 -1.3302 1.1068 +28778TIP3 H241727 1.044 9.980 21.535 -0.9863 -0.4391 0.7126 +28779TIP3 OH241728 3.224 7.930 2.962 0.1369 -0.4465 0.0056 +28779TIP3 H141729 3.247 7.874 3.037 -0.1515 -0.8954 -0.2416 +28779TIP3 H241730 3.306 7.974 2.940 0.5666 -1.3497 -0.2789 +28780TIP3 OH241731 4.162 1.446 1.022 -0.3467 -0.4561 0.0500 +28780TIP3 H141732 4.070 1.422 1.010 -0.2011 -1.0483 0.1168 +28780TIP3 H241733 4.189 1.400 1.102 -0.3903 0.8594 0.8511 +28781TIP3 OH241734 8.288 0.775 3.188 0.0307 -0.2164 0.9167 +28781TIP3 H141735 8.364 0.833 3.189 1.1502 -1.5535 -0.8088 +28781TIP3 H241736 8.325 0.688 3.202 -0.6286 -1.3493 -3.1480 +28782TIP3 OH241737 5.034 1.078 1.165 -0.4493 -0.0129 -0.2854 +28782TIP3 H141738 4.965 1.081 1.232 1.0424 -0.9707 1.3644 +28782TIP3 H241739 5.021 0.994 1.121 3.4656 -3.7163 4.5315 +28783TIP3 OH241740 5.220 7.097 20.713 0.0824 -0.3617 0.1636 +28783TIP3 H141741 5.191 7.181 20.677 -0.9415 -0.8067 -0.1057 +28783TIP3 H241742 5.311 7.111 20.737 0.6535 0.1300 -2.0807 +28784TIP3 OH241743 0.924 8.215 0.748 0.5114 0.2279 0.1844 +28784TIP3 H141744 0.854 8.153 0.765 1.5383 -0.9962 0.0523 +28784TIP3 H241745 0.887 8.300 0.772 -0.2921 -0.6410 2.1774 +28785TIP3 OH241746 10.132 0.793 3.740 -0.2400 -0.0979 0.2527 +28785TIP3 H141747 10.204 0.736 3.714 0.5445 0.3503 1.3883 +28785TIP3 H241748 10.053 0.742 3.720 0.4271 -1.4832 0.9877 +28786TIP3 OH241749 8.608 2.451 3.056 -0.2980 0.1205 0.3181 +28786TIP3 H141750 8.623 2.514 3.127 0.8493 0.9005 -0.5956 +28786TIP3 H241751 8.582 2.504 2.981 -3.6085 -0.8439 0.6287 +28787TIP3 OH241752 3.607 1.017 20.423 0.1538 -1.1674 0.3763 +28787TIP3 H141753 3.608 0.946 20.359 3.7662 -0.4638 -0.5671 +28787TIP3 H241754 3.697 1.023 20.454 -0.7035 0.9424 2.8486 +28788TIP3 OH241755 4.626 7.052 1.792 0.5168 -0.0731 0.3830 +28788TIP3 H141756 4.707 7.085 1.755 0.5716 -0.4386 0.1740 +28788TIP3 H241757 4.563 7.056 1.719 0.3759 0.1035 0.5130 +28789TIP3 OH241758 5.230 1.719 0.108 0.5449 -0.9753 0.4411 +28789TIP3 H141759 5.198 1.666 0.035 0.4431 -0.6272 0.2276 +28789TIP3 H241760 5.290 1.781 0.067 0.3056 -0.6227 0.6149 +28790TIP3 OH241761 10.351 7.504 19.835 0.4340 -0.1564 0.2800 +28790TIP3 H141762 10.346 7.448 19.912 -0.9491 0.8970 0.9959 +28790TIP3 H241763 10.279 7.474 19.779 -1.2038 1.6783 1.2675 +28791TIP3 OH241764 1.816 10.182 20.715 0.2060 -0.2732 0.1441 +28791TIP3 H141765 1.746 10.246 20.704 -0.1242 -0.3930 1.3237 +28791TIP3 H241766 1.875 10.221 20.780 0.9571 -0.3986 -0.4503 +28792TIP3 OH241767 11.141 7.490 3.611 0.2682 0.2063 -0.0905 +28792TIP3 H141768 11.104 7.413 3.568 -1.5317 0.8137 0.2971 +28792TIP3 H241769 11.104 7.565 3.564 0.0274 0.8551 1.0878 +28793TIP3 OH241770 9.261 4.657 20.401 0.2236 0.0438 0.3104 +28793TIP3 H141771 9.233 4.567 20.388 0.6983 0.0971 -1.3674 +28793TIP3 H241772 9.356 4.651 20.410 0.2733 0.3800 0.0308 +28794TIP3 OH241773 2.450 8.776 2.042 0.0658 -0.0901 0.5519 +28794TIP3 H141774 2.440 8.805 1.951 0.9380 1.8200 1.0080 +28794TIP3 H241775 2.410 8.689 2.044 -1.9709 0.7117 -1.1483 +28795TIP3 OH241776 3.729 3.595 23.301 0.0773 -0.1022 0.5496 +28795TIP3 H141777 3.815 3.584 23.342 1.5681 -1.7200 -2.6796 +28795TIP3 H241778 3.702 3.506 23.278 -1.8230 0.5107 0.2137 +28796TIP3 OH241779 10.199 3.918 23.281 0.1988 0.4125 -0.6456 +28796TIP3 H141780 10.119 3.901 23.231 -1.0487 0.9668 1.0446 +28796TIP3 H241781 10.171 3.916 23.372 2.0801 0.9069 0.0003 +28797TIP3 OH241782 0.582 8.088 22.765 -0.0258 0.2877 -0.1761 +28797TIP3 H141783 0.587 8.165 22.707 0.5334 0.6414 0.3259 +28797TIP3 H241784 0.510 8.036 22.730 -0.9973 1.4740 -0.0042 +28798TIP3 OH241785 6.311 0.655 1.752 0.6145 -0.2974 0.1617 +28798TIP3 H141786 6.333 0.735 1.800 -0.1676 -0.5120 0.9170 +28798TIP3 H241787 6.255 0.684 1.680 -2.6662 -0.4252 2.4448 +28799TIP3 OH241788 1.383 8.497 2.878 0.1251 0.1413 0.8082 +28799TIP3 H141789 1.386 8.445 2.959 -0.4663 0.3951 0.9976 +28799TIP3 H241790 1.456 8.559 2.887 1.4838 -1.3057 0.1171 +28800TIP3 OH241791 9.500 3.522 20.923 -0.3536 -0.1856 0.4099 +28800TIP3 H141792 9.508 3.426 20.929 -1.9745 -0.3486 0.2603 +28800TIP3 H241793 9.556 3.545 20.849 -1.2872 -1.2232 -0.6501 +28801TIP3 OH241794 0.547 5.144 20.737 -0.4439 -0.5296 0.1025 +28801TIP3 H141795 0.506 5.122 20.653 -2.2474 -0.1108 0.8409 +28801TIP3 H241796 0.493 5.101 20.803 -0.4378 1.0731 1.1953 +28802TIP3 OH241797 9.674 0.871 0.315 -0.3144 -0.2983 -0.0934 +28802TIP3 H141798 9.630 0.916 0.244 -1.0859 -2.2236 -0.8842 +28802TIP3 H241799 9.766 0.893 0.304 -0.5927 0.5540 -0.8166 +28803TIP3 OH241800 10.762 4.535 19.434 0.5867 -0.1172 0.0493 +28803TIP3 H141801 10.747 4.594 19.360 1.6473 -0.3926 -0.4054 +28803TIP3 H241802 10.689 4.474 19.431 -0.6082 1.2187 0.6083 +28804TIP3 OH241803 0.149 2.463 21.802 0.4736 -0.0189 0.3650 +28804TIP3 H141804 0.131 2.371 21.783 -1.3474 -0.0388 1.8259 +28804TIP3 H241805 0.194 2.496 21.725 0.2426 -1.8816 -0.6137 +28805TIP3 OH241806 3.027 1.443 21.705 0.1057 -0.0524 0.1630 +28805TIP3 H141807 3.089 1.371 21.716 -0.1669 -0.1317 1.2693 +28805TIP3 H241808 3.059 1.512 21.762 -1.5782 -0.6290 1.9054 +28806TIP3 OH241809 8.895 3.719 22.150 -0.0344 -0.4718 0.7014 +28806TIP3 H141810 8.949 3.784 22.106 -1.6969 -1.1113 -2.5818 +28806TIP3 H241811 8.907 3.639 22.099 -2.6751 -1.0745 0.8775 +28807TIP3 OH241812 3.125 0.845 1.995 0.2891 0.1761 0.2169 +28807TIP3 H141813 3.158 0.765 1.955 -0.8247 0.0214 -0.4216 +28807TIP3 H241814 3.154 0.840 2.087 -1.6385 -2.0414 0.7829 +28808TIP3 OH241815 8.043 10.299 21.902 -0.8582 0.3972 0.2087 +28808TIP3 H141816 8.054 10.368 21.967 0.6619 -0.3055 0.7375 +28808TIP3 H241817 8.060 10.343 21.818 2.8619 0.2165 0.7115 +28809TIP3 OH241818 4.111 10.873 21.760 -0.3187 -0.3022 0.0194 +28809TIP3 H141819 4.046 10.918 21.706 -1.1307 -2.3057 -0.7844 +28809TIP3 H241820 4.114 10.784 21.724 -0.3975 -1.5549 2.8603 +28810TIP3 OH241821 7.347 5.178 3.127 -0.4836 0.0794 0.2952 +28810TIP3 H141822 7.376 5.138 3.208 0.6317 -0.6702 -0.4630 +28810TIP3 H241823 7.322 5.105 3.071 -3.3687 0.6437 0.6844 +28811TIP3 OH241824 5.224 1.532 1.314 -0.0448 0.2517 0.1183 +28811TIP3 H141825 5.237 1.605 1.255 0.1915 0.2060 0.1165 +28811TIP3 H241826 5.164 1.474 1.267 -0.5046 0.6036 0.2574 +28812TIP3 OH241827 6.434 9.648 2.087 0.6191 0.5697 0.3365 +28812TIP3 H141828 6.511 9.600 2.120 0.5845 0.8993 0.9259 +28812TIP3 H241829 6.450 9.657 1.993 0.0262 -1.6724 -0.0315 +28813TIP3 OH241830 0.848 5.290 22.157 -0.0325 -0.2200 -0.5237 +28813TIP3 H141831 0.895 5.309 22.239 -0.1180 0.6185 -0.6568 +28813TIP3 H241832 0.786 5.221 22.181 0.3184 -0.3652 -0.0097 +28814TIP3 OH241833 4.052 5.347 1.343 0.2092 0.0201 0.0451 +28814TIP3 H141834 4.003 5.397 1.277 -0.2256 -1.9456 -1.2145 +28814TIP3 H241835 4.143 5.355 1.315 -0.0109 -1.1945 -1.1679 +28815TIP3 OH241836 9.620 10.042 0.625 -0.9570 -0.6951 0.0619 +28815TIP3 H141837 9.583 10.112 0.572 0.3696 -0.7502 -0.9663 +28815TIP3 H241838 9.601 9.962 0.576 0.4657 -0.7278 -0.4748 +28816TIP3 OH241839 4.286 3.839 22.885 -0.6873 -0.4621 0.2837 +28816TIP3 H141840 4.356 3.901 22.867 0.7827 -1.7532 1.3072 +28816TIP3 H241841 4.264 3.853 22.977 -2.0770 0.1824 -0.1186 +28817TIP3 OH241842 6.369 4.377 23.145 -0.3951 -0.7258 -0.2415 +28817TIP3 H141843 6.305 4.397 23.213 0.0223 -0.9166 0.2149 +28817TIP3 H241844 6.346 4.288 23.117 -1.0401 -0.3642 -0.8970 +28818TIP3 OH241845 2.119 5.075 1.142 0.1758 0.6203 0.0963 +28818TIP3 H141846 2.110 4.983 1.166 1.7335 0.1663 -0.9215 +28818TIP3 H241847 2.213 5.090 1.141 -0.0626 2.5837 1.4484 +28819TIP3 OH241848 1.671 8.366 23.218 -0.2168 0.4247 -0.3462 +28819TIP3 H141849 1.720 8.311 23.280 0.9496 1.7485 -0.0276 +28819TIP3 H241850 1.586 8.380 23.260 0.1405 0.3477 0.4138 +28820TIP3 OH241851 8.600 8.025 20.560 -0.0728 0.0825 -0.4275 +28820TIP3 H141852 8.549 7.984 20.489 -3.2562 1.0026 1.1288 +28820TIP3 H241853 8.585 8.118 20.548 -1.5139 0.2275 1.9101 +28821TIP3 OH241854 5.599 0.332 3.163 -0.0680 -0.3874 -0.3820 +28821TIP3 H141855 5.588 0.425 3.143 0.4589 -0.5445 -1.5120 +28821TIP3 H241856 5.550 0.318 3.244 -0.5087 0.7821 -0.4334 +28822TIP3 OH241857 10.984 10.452 4.294 -0.5274 0.4766 -0.3195 +28822TIP3 H141858 10.945 10.523 4.242 1.0578 1.6337 -0.0134 +28822TIP3 H241859 11.074 10.446 4.262 0.1265 0.3710 1.4545 +28823TIP3 OH241860 0.265 1.255 2.811 0.0516 -0.0492 0.3670 +28823TIP3 H141861 0.311 1.244 2.728 0.4491 1.5114 0.3568 +28823TIP3 H241862 0.233 1.167 2.832 0.1990 -0.5347 -1.2739 +28824TIP3 OH241863 7.968 1.072 3.678 0.5687 -0.0130 -0.1857 +28824TIP3 H141864 7.993 1.002 3.737 1.8491 -0.8255 -1.6465 +28824TIP3 H241865 7.895 1.036 3.627 -0.9715 0.9097 1.2467 +28825TIP3 OH241866 9.320 6.050 22.844 0.0901 -0.2607 0.2649 +28825TIP3 H141867 9.334 6.093 22.760 -2.1374 1.1883 0.5550 +28825TIP3 H241868 9.408 6.037 22.879 0.9868 0.7511 -1.4920 +28826TIP3 OH241869 6.128 0.681 20.477 0.3441 -0.6595 0.0918 +28826TIP3 H141870 6.072 0.620 20.429 -2.3446 0.8770 1.0496 +28826TIP3 H241871 6.095 0.677 20.567 1.5034 0.6500 0.6036 +28827TIP3 OH241872 11.290 11.405 0.907 0.3577 0.4035 -0.5557 +28827TIP3 H141873 11.197 11.412 0.886 -1.1120 -0.7636 4.3692 +28827TIP3 H241874 11.321 11.330 0.856 -1.5450 0.3963 -1.7737 +28828TIP3 OH241875 3.115 6.800 0.776 0.0108 -0.3599 -0.1911 +28828TIP3 H141876 3.176 6.808 0.702 1.3274 2.0242 1.0202 +28828TIP3 H241877 3.160 6.743 0.838 0.9225 1.0998 0.5430 +28829TIP3 OH241878 6.269 5.170 2.627 0.1610 -0.3559 0.4887 +28829TIP3 H141879 6.328 5.115 2.678 0.2173 -0.9020 -0.1559 +28829TIP3 H241880 6.182 5.133 2.641 0.2643 -0.9513 -0.3690 +28830TIP3 OH241881 4.261 3.449 1.782 -0.4800 -0.1484 -0.5268 +28830TIP3 H141882 4.256 3.437 1.687 -0.6572 1.4411 -0.7361 +28830TIP3 H241883 4.172 3.475 1.808 -0.9825 -2.4871 0.4067 +28831TIP3 OH241884 1.923 3.293 21.035 -0.2333 0.0401 -0.1606 +28831TIP3 H141885 1.990 3.247 20.985 -0.5599 -1.7840 0.9727 +28831TIP3 H241886 1.854 3.229 21.047 -0.1388 0.3233 2.6495 +28832TIP3 OH241887 5.521 7.983 1.493 0.1680 -0.4260 -0.1586 +28832TIP3 H141888 5.433 7.989 1.455 0.2091 -0.6393 -0.2871 +28832TIP3 H241889 5.508 8.000 1.587 -0.0126 -0.4767 -0.1745 +28833TIP3 OH241890 8.111 11.343 22.691 -0.0953 -0.5823 0.2759 +28833TIP3 H141891 8.090 11.336 22.598 -0.7925 1.9332 0.1745 +28833TIP3 H241892 8.206 11.347 22.694 -0.0942 1.1347 -0.5640 +28834TIP3 OH241893 7.430 1.032 2.799 -0.1105 -0.5864 -0.1167 +28834TIP3 H141894 7.337 1.011 2.807 -1.1261 2.6582 -1.5639 +28834TIP3 H241895 7.444 1.103 2.862 0.7683 0.4497 -1.4071 +28835TIP3 OH241896 0.310 3.708 1.279 0.0985 -0.4783 -0.0415 +28835TIP3 H141897 0.296 3.787 1.331 3.6650 -0.0447 0.5215 +28835TIP3 H241898 0.354 3.739 1.200 0.6901 -1.8210 -0.2614 +28836TIP3 OH241899 2.499 6.849 19.901 -0.2720 -0.1833 0.6110 +28836TIP3 H141900 2.535 6.884 19.819 -0.4996 1.2797 1.1052 +28836TIP3 H241901 2.573 6.844 19.960 -0.6361 2.0572 1.3692 +28837TIP3 OH241902 4.102 11.160 1.652 0.0713 -0.1509 -0.2327 +28837TIP3 H141903 4.091 11.198 1.739 -0.7133 -1.3133 0.2037 +28837TIP3 H241904 4.189 11.120 1.654 -0.2279 -0.7979 0.2814 +28838TIP3 OH241905 3.884 10.426 2.408 -0.1147 0.7525 -0.0448 +28838TIP3 H141906 3.885 10.522 2.399 -0.0150 0.8116 0.5397 +28838TIP3 H241907 3.922 10.394 2.327 0.2619 1.2305 -0.0653 +28839TIP3 OH241908 2.700 2.818 22.416 0.0382 0.4647 0.3985 +28839TIP3 H141909 2.628 2.811 22.353 -0.8965 -1.4778 1.5946 +28839TIP3 H241910 2.657 2.841 22.499 0.8587 -0.1720 1.0109 +28840TIP3 OH241911 6.311 2.767 2.973 -0.0602 -0.0361 -0.2184 +28840TIP3 H141912 6.384 2.830 2.973 0.7868 -0.9561 -2.0012 +28840TIP3 H241913 6.335 2.702 2.907 -2.0720 -0.8984 -0.1722 +28841TIP3 OH241914 1.902 9.102 0.945 -0.1160 0.0719 0.2972 +28841TIP3 H141915 1.824 9.152 0.966 -1.7014 -0.1760 -3.9510 +28841TIP3 H241916 1.952 9.159 0.886 0.6382 -1.3626 -0.5174 +28842TIP3 OH241917 4.112 4.535 19.611 0.6383 0.0691 0.1679 +28842TIP3 H141918 4.123 4.581 19.694 -0.8745 0.9755 -0.0985 +28842TIP3 H241919 4.090 4.603 19.548 0.9963 -0.7071 -0.8187 +28843TIP3 OH241920 6.750 2.529 23.552 0.2745 0.2647 0.6807 +28843TIP3 H141921 6.782 2.611 23.514 0.7880 -0.6068 -0.8479 +28843TIP3 H241922 6.820 2.466 23.535 -0.4227 -0.6624 1.1853 +28844TIP3 OH241923 10.905 1.472 3.752 -0.0338 0.1551 0.3667 +28844TIP3 H141924 10.862 1.531 3.814 -1.0240 -1.3575 1.1651 +28844TIP3 H241925 10.997 1.474 3.778 -0.0508 1.3265 0.3819 +28845TIP3 OH241926 1.015 9.489 1.637 0.6877 -0.0933 -0.7657 +28845TIP3 H141927 0.934 9.515 1.593 0.5397 1.6793 0.4382 +28845TIP3 H241928 1.072 9.565 1.629 0.9009 0.0418 1.4662 +28846TIP3 OH241929 5.454 2.805 2.482 -0.2294 -0.2643 0.5609 +28846TIP3 H141930 5.421 2.783 2.569 0.0616 0.0393 0.7526 +28846TIP3 H241931 5.528 2.745 2.469 -0.6486 -0.7184 0.2711 +28847TIP3 OH241932 7.617 5.185 1.396 -0.0582 1.0249 0.4417 +28847TIP3 H141933 7.592 5.258 1.453 0.1209 2.3061 -1.0770 +28847TIP3 H241934 7.561 5.113 1.425 1.1856 1.0941 3.3420 +28848TIP3 OH241935 3.779 9.385 1.846 -0.0017 -0.7447 -0.1515 +28848TIP3 H141936 3.718 9.314 1.869 2.2323 -3.0032 -0.7172 +28848TIP3 H241937 3.848 9.379 1.913 1.2296 -0.4590 -1.3473 +28849TIP3 OH241938 4.495 9.576 0.164 0.0189 -0.4401 0.2614 +28849TIP3 H141939 4.564 9.618 0.215 -0.4863 -0.3235 0.8593 +28849TIP3 H241940 4.537 9.499 0.127 0.0631 -1.2985 1.9837 +28850TIP3 OH241941 0.612 11.072 22.095 -0.5204 0.1903 0.1348 +28850TIP3 H141942 0.652 11.016 22.029 -0.2486 0.4209 0.1003 +28850TIP3 H241943 0.678 11.080 22.164 -0.8794 -0.2169 0.5369 +28851TIP3 OH241944 6.102 3.108 20.257 -0.6620 -0.0562 0.0338 +28851TIP3 H141945 6.139 3.196 20.257 0.4206 -0.4932 0.6883 +28851TIP3 H241946 6.046 3.105 20.334 -2.0038 0.5679 -0.8900 +28852TIP3 OH241947 10.669 0.534 2.864 -0.0304 0.2653 -0.1126 +28852TIP3 H141948 10.640 0.494 2.782 -0.0897 1.0874 -0.4965 +28852TIP3 H241949 10.593 0.525 2.922 -0.7985 1.6379 -0.8467 +28853TIP3 OH241950 1.768 5.279 23.175 0.1205 0.2489 0.3161 +28853TIP3 H141951 1.824 5.202 23.177 -1.9579 -1.3914 -0.5790 +28853TIP3 H241952 1.745 5.290 23.083 -2.8013 -0.5839 0.8508 +28854TIP3 OH241953 11.679 7.778 1.136 0.4464 0.1773 -0.0768 +28854TIP3 H141954 11.651 7.870 1.131 0.6195 0.2370 0.0228 +28854TIP3 H241955 11.700 7.754 1.046 -0.8246 -0.1583 -0.3005 +28855TIP3 OH241956 5.318 3.114 0.013 -0.2317 0.8208 0.3245 +28855TIP3 H141957 5.319 3.162 0.096 -0.4797 -0.5914 1.1685 +28855TIP3 H241958 5.411 3.100 -0.007 -0.1644 1.3705 0.2210 +28856TIP3 OH241959 11.299 4.245 0.531 0.7479 0.7113 0.5213 +28856TIP3 H141960 11.392 4.232 0.547 0.8480 -2.1671 -1.4898 +28856TIP3 H241961 11.296 4.305 0.456 1.0143 0.3311 0.2053 +28857TIP3 OH241962 1.996 2.771 19.077 0.3904 -0.7534 0.2064 +28857TIP3 H141963 2.057 2.801 19.145 0.4266 -0.9427 0.2565 +28857TIP3 H241964 2.051 2.729 19.012 0.4220 -0.0409 -0.2373 +28858TIP3 OH241965 1.588 8.159 21.912 -0.3340 0.3019 -0.1691 +28858TIP3 H141966 1.614 8.074 21.949 -1.2012 0.4869 0.9057 +28858TIP3 H241967 1.668 8.193 21.873 0.3048 -0.4986 0.3994 +28859TIP3 OH241968 6.280 3.772 22.957 0.6481 -0.2914 0.0077 +28859TIP3 H141969 6.228 3.852 22.950 -0.5187 -0.7864 2.0978 +28859TIP3 H241970 6.247 3.717 22.885 -0.4292 0.1336 0.1482 +28860TIP3 OH241971 8.273 3.773 22.793 0.9230 0.7073 0.2469 +28860TIP3 H141972 8.308 3.692 22.756 0.0253 0.9234 -1.1275 +28860TIP3 H241973 8.245 3.749 22.882 -1.8118 -1.2182 -1.0164 +28861TIP3 OH241974 7.830 7.522 20.460 -0.5174 0.1338 -0.4496 +28861TIP3 H141975 7.792 7.609 20.453 -0.5468 0.2175 0.7037 +28861TIP3 H241976 7.890 7.517 20.385 -1.6975 0.5273 -1.4479 +28862TIP3 OH241977 3.412 2.480 0.526 -0.1342 0.0311 -0.1953 +28862TIP3 H141978 3.350 2.545 0.493 1.2715 1.8911 0.6692 +28862TIP3 H241979 3.477 2.530 0.574 0.3943 -2.1575 1.5353 +28863TIP3 OH241980 7.848 1.929 3.474 -1.1508 -0.0613 -0.0248 +28863TIP3 H141981 7.839 2.013 3.427 0.2452 -0.5832 -1.3004 +28863TIP3 H241982 7.845 1.863 3.405 3.6916 -0.7398 0.1126 +28864TIP3 OH241983 4.920 3.172 20.645 -0.5642 0.1967 0.4227 +28864TIP3 H141984 4.914 3.220 20.562 -0.6266 -0.4446 0.0439 +28864TIP3 H241985 4.831 3.172 20.679 -0.2925 1.7204 1.2432 +28865TIP3 OH241986 1.063 3.463 23.110 0.2174 -0.3824 -0.5764 +28865TIP3 H141987 1.116 3.474 23.031 0.5404 -0.7446 -0.4150 +28865TIP3 H241988 1.025 3.549 23.126 1.9736 0.2908 0.1617 +28866TIP3 OH241989 7.601 8.583 20.256 0.4510 0.5465 0.4315 +28866TIP3 H141990 7.597 8.624 20.342 -0.7064 -1.1861 1.2726 +28866TIP3 H241991 7.622 8.654 20.195 1.0082 1.8552 2.0966 +28867TIP3 OH241992 1.667 2.048 0.542 -0.1502 -0.2258 -0.0114 +28867TIP3 H141993 1.649 1.971 0.595 -1.8146 0.7388 0.9318 +28867TIP3 H241994 1.607 2.040 0.467 -0.2350 0.0638 0.0219 +28868TIP3 OH241995 3.840 10.102 0.090 -0.0066 -0.0897 -0.0555 +28868TIP3 H141996 3.773 10.095 0.158 0.6533 -0.9779 0.5423 +28868TIP3 H241997 3.920 10.125 0.138 0.4693 -0.7253 -0.5107 +28869TIP3 OH241998 8.760 9.008 1.168 -0.7401 -0.7750 0.1694 +28869TIP3 H141999 8.732 8.939 1.228 0.1917 -2.7033 -1.4803 +28869TIP3 H242000 8.850 9.028 1.195 -1.3773 0.6777 1.3520 +28870TIP3 OH242001 1.093 2.786 20.520 0.2870 1.2861 -0.2436 +28870TIP3 H142002 1.055 2.739 20.594 -1.6120 1.2853 -1.1471 +28870TIP3 H242003 1.187 2.773 20.528 0.1595 1.4333 2.2421 +28871TIP3 OH242004 5.327 5.148 3.004 -0.4311 0.1681 -0.0341 +28871TIP3 H142005 5.347 5.134 2.911 -1.2807 -0.7057 -0.1033 +28871TIP3 H242006 5.392 5.211 3.033 -0.1370 0.4478 -1.2255 +28872TIP3 OH242007 2.850 7.417 20.380 -0.2304 -0.1425 0.1672 +28872TIP3 H142008 2.822 7.331 20.412 0.2561 -0.0734 0.7864 +28872TIP3 H242009 2.909 7.396 20.307 -1.6666 -0.2907 -1.0045 +28873TIP3 OH242010 9.637 1.300 23.241 0.3024 0.7248 0.2635 +28873TIP3 H142011 9.697 1.269 23.309 0.1903 0.7232 0.3619 +28873TIP3 H242012 9.568 1.346 23.289 -0.6518 -0.6744 0.2860 +28874TIP3 OH242013 10.856 3.318 0.286 0.4616 -0.1346 -0.5610 +28874TIP3 H142014 10.825 3.353 0.202 2.7809 0.5455 -1.1964 +28874TIP3 H242015 10.859 3.395 0.343 -1.7536 -0.6989 0.4498 +28875TIP3 OH242016 11.689 7.739 23.354 -0.2418 0.3772 -0.1693 +28875TIP3 H142017 11.778 7.772 23.342 -0.2625 0.6300 0.3473 +28875TIP3 H242018 11.634 7.817 23.358 -0.1629 0.3910 2.1547 +28876TIP3 OH242019 4.266 4.106 0.199 0.1445 -0.6065 0.5096 +28876TIP3 H142020 4.196 4.106 0.133 0.8463 0.4314 -0.2617 +28876TIP3 H242021 4.318 4.184 0.179 1.2657 -1.1145 1.3570 +28877TIP3 OH242022 3.181 6.751 21.810 0.2142 0.0894 -0.2809 +28877TIP3 H142023 3.093 6.743 21.848 0.0221 2.8407 0.0913 +28877TIP3 H242024 3.240 6.749 21.885 0.1434 1.6106 -0.1455 +28878TIP3 OH242025 3.135 5.579 3.145 0.6719 -0.1882 0.5763 +28878TIP3 H142026 3.081 5.578 3.224 -0.1964 -1.8197 0.0104 +28878TIP3 H242027 3.186 5.660 3.151 -1.5534 1.2342 1.3202 +28879TIP3 OH242028 2.076 7.974 19.959 -0.0675 -0.2165 -0.3021 +28879TIP3 H142029 2.115 7.888 19.940 1.4797 -0.0261 1.6860 +28879TIP3 H242030 2.107 8.031 19.888 0.3774 -0.8876 -0.6565 +28880TIP3 OH242031 1.011 3.010 22.886 0.3124 -0.3089 -0.0494 +28880TIP3 H142032 0.944 3.067 22.848 1.0407 0.2265 -0.5603 +28880TIP3 H242033 1.010 3.032 22.979 0.0240 -0.0468 -0.1097 +28881TIP3 OH242034 1.544 0.223 1.856 0.0583 -0.7975 -0.0944 +28881TIP3 H142035 1.636 0.233 1.833 -0.0919 0.5175 -0.1809 +28881TIP3 H242036 1.501 0.195 1.775 0.2100 -0.3077 -0.3488 +28882TIP3 OH242037 7.866 4.114 19.935 0.6947 -0.4263 0.4075 +28882TIP3 H142038 7.800 4.183 19.927 -0.6017 -1.6751 -0.3934 +28882TIP3 H242039 7.944 4.150 19.895 0.0796 0.6152 0.1049 +28883TIP3 OH242040 11.055 0.883 23.166 -0.3279 -0.1970 -0.3919 +28883TIP3 H142041 11.091 0.898 23.079 -0.7746 1.0683 -0.3732 +28883TIP3 H242042 11.061 0.967 23.210 1.5827 -1.2181 1.4751 +28884TIP3 OH242043 9.740 10.064 1.047 -0.0417 0.0425 -0.0787 +28884TIP3 H142044 9.692 10.078 1.129 -1.1444 -0.1772 -0.6608 +28884TIP3 H242045 9.674 10.075 0.979 0.1551 -2.6295 -0.8263 +28885TIP3 OH242046 5.256 3.149 1.785 0.1992 0.4868 0.5139 +28885TIP3 H142047 5.195 3.101 1.728 2.5639 -0.8703 -1.0843 +28885TIP3 H242048 5.281 3.226 1.734 0.0656 0.8812 1.0333 +28886TIP3 OH242049 0.053 6.927 20.573 -0.0520 0.3736 -0.0948 +28886TIP3 H142050 -0.037 6.897 20.565 0.1125 -0.3172 0.5867 +28886TIP3 H242051 0.086 6.885 20.653 0.6183 1.2631 0.1087 +28887TIP3 OH242052 9.763 4.759 2.599 -0.7038 0.3219 -0.3447 +28887TIP3 H142053 9.808 4.753 2.514 2.7795 -0.1371 1.3461 +28887TIP3 H242054 9.799 4.838 2.640 0.8077 -1.5118 2.1838 +28888TIP3 OH242055 11.232 9.776 3.435 0.0880 -0.0822 0.4212 +28888TIP3 H142056 11.149 9.775 3.483 0.3956 -0.9332 0.9599 +28888TIP3 H242057 11.219 9.841 3.366 -1.3260 -0.7578 -0.0049 +28889TIP3 OH242058 11.612 4.035 0.822 -0.1746 -0.3165 0.3062 +28889TIP3 H142059 11.578 3.971 0.884 2.3561 -1.0352 1.0759 +28889TIP3 H242060 11.644 4.107 0.876 -1.9443 1.1358 -0.4909 +28890TIP3 OH242061 10.645 7.488 3.829 0.1307 0.1365 0.7167 +28890TIP3 H142062 10.739 7.500 3.840 0.6803 -2.0934 -0.7896 +28890TIP3 H242063 10.606 7.527 3.908 2.2245 1.5789 1.1357 +28891TIP3 OH242064 8.513 9.072 23.276 -0.0910 0.0192 0.1470 +28891TIP3 H142065 8.565 9.005 23.320 1.5476 -1.1154 -3.2394 +28891TIP3 H242066 8.470 9.026 23.204 -0.6630 2.1824 -0.9712 +28892TIP3 OH242067 10.283 3.291 3.216 0.1950 -0.0145 -0.4229 +28892TIP3 H142068 10.338 3.247 3.150 0.7708 3.0076 -2.1535 +28892TIP3 H242069 10.195 3.257 3.200 0.3285 0.5615 -2.8361 +28893TIP3 OH242070 9.794 1.064 20.019 0.0109 -0.1640 -0.1302 +28893TIP3 H142071 9.785 1.117 20.098 -0.1446 0.0208 -0.2702 +28893TIP3 H242072 9.802 0.974 20.051 0.4773 -0.0376 0.1178 +28894TIP3 OH242073 5.232 5.153 1.531 0.5569 0.4747 0.3589 +28894TIP3 H142074 5.299 5.194 1.476 1.5007 0.9806 1.8270 +28894TIP3 H242075 5.238 5.198 1.615 -1.1542 0.0284 0.7649 +28895TIP3 OH242076 0.940 0.388 20.184 -0.9636 0.4477 -0.4645 +28895TIP3 H142077 1.032 0.374 20.208 -1.2936 -2.0367 -0.3235 +28895TIP3 H242078 0.932 0.482 20.171 1.2123 0.9275 1.0886 +28896TIP3 OH242079 1.816 7.033 22.615 0.3991 -0.8512 0.1970 +28896TIP3 H142080 1.839 6.945 22.644 -0.8078 -1.0353 0.6226 +28896TIP3 H242081 1.807 7.025 22.520 -0.2212 -1.3162 0.2903 +28897TIP3 OH242082 3.732 1.320 2.391 0.4181 0.0084 -0.4916 +28897TIP3 H142083 3.694 1.332 2.478 -0.0903 2.3991 -0.9591 +28897TIP3 H242084 3.657 1.320 2.332 0.7770 -1.3246 -0.9690 +28898TIP3 OH242085 6.340 1.410 1.959 0.3394 -0.4907 0.1839 +28898TIP3 H142086 6.419 1.464 1.957 0.7226 -1.0298 0.2849 +28898TIP3 H242087 6.293 1.439 2.037 0.0736 0.3347 -0.2819 +28899TIP3 OH242088 2.353 3.289 19.254 -0.0289 0.3324 0.3354 +28899TIP3 H142089 2.344 3.198 19.228 1.6434 0.1440 0.2625 +28899TIP3 H242090 2.359 3.286 19.349 -1.1727 0.5025 0.4208 +28900TIP3 OH242091 10.849 0.899 0.442 -0.1844 -0.2808 0.4335 +28900TIP3 H142092 10.807 0.895 0.528 0.3759 -0.4079 0.7049 +28900TIP3 H242093 10.926 0.954 0.455 -1.0663 1.2175 -0.4154 +28901TIP3 OH242094 3.237 8.047 20.491 0.6292 -0.2314 -0.9365 +28901TIP3 H142095 3.189 7.971 20.460 -0.1206 -0.5344 0.8491 +28901TIP3 H242096 3.209 8.058 20.582 0.8679 2.0564 -1.0840 +28902TIP3 OH242097 7.215 1.309 20.884 -0.2201 -0.2101 0.0006 +28902TIP3 H142098 7.182 1.247 20.819 0.0328 -1.6129 1.1502 +28902TIP3 H242099 7.207 1.394 20.842 -1.5787 -0.9013 -1.2503 +28903TIP3 OH242100 4.450 3.385 3.274 -0.4598 -0.1194 -0.7116 +28903TIP3 H142101 4.493 3.362 3.191 0.4612 0.8803 -0.5403 +28903TIP3 H242102 4.371 3.331 3.276 -0.8191 0.2628 -2.5252 +28904TIP3 OH242103 4.018 1.765 0.193 0.0654 -0.8040 0.1011 +28904TIP3 H142104 4.044 1.692 0.249 -0.6954 -0.7632 0.5198 +28904TIP3 H242105 4.056 1.842 0.235 -0.0121 -0.8413 0.2415 +28905TIP3 OH242106 0.371 10.394 20.000 -0.2411 0.3650 -0.1684 +28905TIP3 H142107 0.409 10.410 19.913 -1.4221 0.9918 -0.5778 +28905TIP3 H242108 0.296 10.338 19.983 -0.0216 -0.1561 0.5525 +28906TIP3 OH242109 5.701 2.049 21.482 0.4643 -0.2360 0.1317 +28906TIP3 H142110 5.692 2.007 21.568 0.8298 -2.2179 -0.7424 +28906TIP3 H242111 5.796 2.055 21.469 0.4103 -0.3375 -0.3177 +28907TIP3 OH242112 10.139 4.916 21.754 -0.3319 -0.0008 -0.0400 +28907TIP3 H142113 10.124 4.928 21.661 -0.4968 -0.6572 -0.1057 +28907TIP3 H242114 10.058 4.877 21.787 -0.7567 1.3885 0.6256 +28908TIP3 OH242115 5.580 5.319 2.494 -0.2246 0.5397 0.2957 +28908TIP3 H142116 5.488 5.336 2.472 -0.5240 -0.7892 0.4373 +28908TIP3 H242117 5.591 5.354 2.582 -0.7567 0.2253 0.4920 +28909TIP3 OH242118 10.754 7.494 22.432 0.8049 0.3048 -0.3135 +28909TIP3 H142119 10.766 7.400 22.446 -0.0328 -0.1560 -2.3743 +28909TIP3 H242120 10.674 7.501 22.381 1.0949 2.1316 -0.5904 +28910TIP3 OH242121 5.022 9.276 1.510 -0.2119 -0.1223 -0.2597 +28910TIP3 H142122 5.018 9.213 1.582 -0.0552 -0.8740 -0.8877 +28910TIP3 H242123 4.977 9.232 1.437 -2.2668 1.4638 -0.0355 +28911TIP3 OH242124 8.268 10.626 0.630 0.2294 0.5743 0.2708 +28911TIP3 H142125 8.193 10.568 0.620 1.3216 -0.9404 0.5633 +28911TIP3 H242126 8.293 10.650 0.541 0.4264 -0.2895 0.0892 +28912TIP3 OH242127 3.777 11.277 0.763 0.3866 -0.1502 0.0669 +28912TIP3 H142128 3.758 11.334 0.689 0.9298 -0.1199 -0.0556 +28912TIP3 H242129 3.692 11.259 0.802 0.2270 0.9950 0.2875 +28913TIP3 OH242130 10.055 6.675 3.601 -0.2919 -0.0296 0.0466 +28913TIP3 H142131 9.993 6.712 3.538 -1.6951 2.1980 2.5378 +28913TIP3 H242132 10.022 6.587 3.619 -0.4530 -0.3114 -1.4751 +28914TIP3 OH242133 0.262 2.353 2.844 -0.4853 0.1492 0.1306 +28914TIP3 H142134 0.275 2.415 2.915 0.4025 1.6682 -1.2821 +28914TIP3 H242135 0.344 2.304 2.838 0.5433 1.9406 -1.5490 +28915TIP3 OH242136 3.871 4.158 18.682 -0.3574 0.2909 -0.6089 +28915TIP3 H142137 3.941 4.127 18.625 -0.1876 0.7735 -0.6639 +28915TIP3 H242138 3.825 4.224 18.630 0.2351 1.2590 0.0588 +28916TIP3 OH242139 0.278 7.947 2.091 0.1560 -0.1977 -0.0453 +28916TIP3 H142140 0.313 7.874 2.141 1.3558 0.5935 0.3247 +28916TIP3 H242141 0.204 7.910 2.043 -0.8466 -1.0752 2.0243 +28917TIP3 OH242142 7.420 11.050 3.625 -0.2667 -0.3258 -0.0935 +28917TIP3 H142143 7.366 10.973 3.605 0.1728 -1.0127 1.2798 +28917TIP3 H242144 7.429 11.095 3.541 -0.4949 -1.7896 -0.9290 +28918TIP3 OH242145 10.023 1.576 20.596 -0.0502 0.1690 -0.1752 +28918TIP3 H142146 10.004 1.618 20.681 1.5225 -0.5356 0.5768 +28918TIP3 H242147 9.937 1.556 20.559 -0.9334 3.8919 -0.5403 +28919TIP3 OH242148 8.359 6.385 22.211 -0.1015 0.0632 0.4132 +28919TIP3 H142149 8.309 6.430 22.279 1.7410 1.5996 0.8328 +28919TIP3 H242150 8.295 6.373 22.140 -1.5348 0.2422 1.6137 +28920TIP3 OH242151 10.211 6.297 21.912 -0.6586 -0.1022 0.0327 +28920TIP3 H142152 10.292 6.341 21.885 -0.1814 -0.1786 1.2763 +28920TIP3 H242153 10.211 6.304 22.007 -2.0515 -0.2463 0.0615 +28921TIP3 OH242154 6.740 7.703 23.237 0.1949 -0.3084 -0.4409 +28921TIP3 H142155 6.663 7.680 23.185 -0.2428 -0.7297 0.3868 +28921TIP3 H242156 6.726 7.794 23.263 -0.1335 -0.4596 -0.0933 +28922TIP3 OH242157 10.162 4.120 22.500 -0.9927 0.1918 -0.5078 +28922TIP3 H142158 10.251 4.130 22.466 -0.8540 -0.4253 -0.3220 +28922TIP3 H242159 10.129 4.040 22.459 -1.5939 0.6092 -0.8530 +28923TIP3 OH242160 7.770 6.311 4.042 0.2594 0.3501 0.0529 +28923TIP3 H142161 7.677 6.322 4.026 -0.3075 -0.3816 2.4975 +28923TIP3 H242162 7.792 6.227 4.001 -0.4629 -0.0750 0.5123 +28924TIP3 OH242163 10.385 8.082 1.655 -0.0371 0.2113 0.3554 +28924TIP3 H142164 10.450 8.077 1.585 1.4380 0.6491 1.6306 +28924TIP3 H242165 10.367 7.991 1.677 -0.2946 0.0763 -0.3917 +28925TIP3 OH242166 4.073 1.025 20.272 0.3195 -1.0182 -0.0291 +28925TIP3 H142167 4.155 1.031 20.321 0.9771 -1.5422 -1.0475 +28925TIP3 H242168 4.097 1.046 20.182 -0.8441 -0.2433 -0.1878 +28926TIP3 OH242169 4.490 5.945 19.762 -0.1230 -0.0901 -0.0669 +28926TIP3 H142170 4.468 5.936 19.669 0.9475 -1.3730 -0.2235 +28926TIP3 H242171 4.543 6.025 19.767 -0.6705 0.3005 -0.4569 +28927TIP3 OH242172 7.380 8.190 1.027 0.3180 -0.0670 0.0092 +28927TIP3 H142173 7.337 8.213 0.945 -0.8281 -0.4504 0.4838 +28927TIP3 H242174 7.455 8.136 1.001 -0.5468 -0.9361 -0.7407 +28928TIP3 OH242175 8.795 0.702 20.510 -0.8633 -0.2036 -0.4012 +28928TIP3 H142176 8.789 0.607 20.506 1.1586 -0.3171 -2.8339 +28928TIP3 H242177 8.705 0.732 20.499 -1.7635 -1.7635 1.9277 +28929TIP3 OH242178 11.347 1.411 20.096 -0.4032 -0.4151 0.8747 +28929TIP3 H142179 11.396 1.466 20.035 -2.6348 -1.1253 -1.7444 +28929TIP3 H242180 11.371 1.321 20.071 -2.1401 -0.7427 0.2166 +28930TIP3 OH242181 7.609 7.403 21.711 -0.3035 -0.0721 -0.3991 +28930TIP3 H142182 7.689 7.425 21.760 -0.3433 1.3975 -0.9466 +28930TIP3 H242183 7.593 7.479 21.655 -1.9155 -0.4729 -0.5413 +28931TIP3 OH242184 11.689 7.839 3.357 -0.0144 0.0452 0.5375 +28931TIP3 H142185 11.615 7.893 3.328 -1.6518 -1.9021 0.8053 +28931TIP3 H242186 11.762 7.866 3.302 -1.4978 0.5919 -1.2654 +28932TIP3 OH242187 0.290 10.365 23.476 -0.1694 0.0307 -0.4423 +28932TIP3 H142188 0.199 10.337 23.486 -0.3303 0.6534 -0.1429 +28932TIP3 H242189 0.310 10.412 23.557 -0.2513 1.7423 -1.3722 +28933TIP3 OH242190 11.254 0.599 3.737 -0.4682 0.3898 0.4469 +28933TIP3 H142191 11.197 0.675 3.724 -0.8170 0.0482 -0.0422 +28933TIP3 H242192 11.194 0.528 3.759 -0.3571 -0.2449 -1.1740 +28934TIP3 OH242193 11.297 1.845 2.365 0.4840 0.7895 -0.0431 +28934TIP3 H142194 11.301 1.764 2.416 0.7909 0.6645 -0.2599 +28934TIP3 H242195 11.370 1.898 2.398 0.5863 0.7730 -0.2359 +28935TIP3 OH242196 11.504 6.764 0.383 -0.7790 -0.2251 0.5257 +28935TIP3 H142197 11.476 6.856 0.382 -1.3214 -0.3880 0.5338 +28935TIP3 H242198 11.573 6.759 0.318 -0.4017 0.2995 0.8741 +28936TIP3 OH242199 2.126 2.937 2.109 0.0700 0.0362 0.8079 +28936TIP3 H142200 2.098 3.028 2.100 -0.6491 -0.3022 -0.8362 +28936TIP3 H242201 2.052 2.894 2.152 -0.4601 -0.1429 -0.2460 +28937TIP3 OH242202 6.653 4.066 20.804 -0.2324 -0.5083 0.2743 +28937TIP3 H142203 6.583 4.095 20.745 0.0624 -0.6085 -0.1271 +28937TIP3 H242204 6.612 4.002 20.862 -0.5332 -0.3775 0.2038 +28938TIP3 OH242205 4.292 4.241 23.023 0.2958 -0.1095 0.8155 +28938TIP3 H142206 4.332 4.155 23.037 0.8726 -0.1903 -1.0337 +28938TIP3 H242207 4.221 4.225 22.960 0.0608 0.6783 0.8608 +28939TIP3 OH242208 0.008 4.117 22.755 0.1758 -0.2797 -0.4249 +28939TIP3 H142209 0.013 4.039 22.811 -0.4879 0.4801 0.7430 +28939TIP3 H242210 -0.008 4.189 22.816 0.3884 0.7264 -1.5189 +28940TIP3 OH242211 8.166 8.050 22.591 -0.1248 -0.1042 -0.2885 +28940TIP3 H142212 8.081 8.037 22.550 0.4836 -1.4881 -1.1500 +28940TIP3 H242213 8.201 8.128 22.549 -0.4191 -0.2695 -0.8455 +28941TIP3 OH242214 4.731 1.059 1.960 0.1041 -0.1896 -0.3335 +28941TIP3 H142215 4.715 1.118 2.034 -0.4343 0.6116 -1.0788 +28941TIP3 H242216 4.825 1.067 1.943 0.0294 0.4783 -0.4466 +28942TIP3 OH242217 6.077 7.000 2.040 -0.1501 0.2014 -0.8290 +28942TIP3 H142218 6.163 7.043 2.039 0.3557 -0.7846 -0.6929 +28942TIP3 H242219 6.093 6.913 2.004 -0.8421 -0.4783 0.4597 +28943TIP3 OH242220 5.923 8.815 4.004 0.1478 0.3922 -0.1445 +28943TIP3 H142221 5.996 8.828 4.064 -1.0760 0.3534 1.4578 +28943TIP3 H242222 5.915 8.720 3.996 -0.1374 0.3783 0.2486 +28944TIP3 OH242223 8.245 9.369 1.588 0.4507 -0.0007 0.1955 +28944TIP3 H142224 8.306 9.383 1.660 1.3032 -1.4721 -0.2028 +28944TIP3 H242225 8.161 9.350 1.630 0.7132 0.1321 0.7831 +28945TIP3 OH242226 3.065 4.607 1.464 0.2945 0.6251 0.8524 +28945TIP3 H142227 3.107 4.636 1.384 0.2429 -1.9376 -0.1908 +28945TIP3 H242228 3.134 4.611 1.530 0.9502 0.6946 0.1798 +28946TIP3 OH242229 3.728 8.994 2.690 -0.3085 0.2420 0.2492 +28946TIP3 H142230 3.672 8.917 2.698 0.4317 -0.4805 -1.3117 +28946TIP3 H242231 3.787 8.989 2.766 -0.6316 -0.4078 0.4617 +28947TIP3 OH242232 11.402 10.297 3.363 0.1506 0.1456 -0.3479 +28947TIP3 H142233 11.447 10.215 3.382 0.1565 -0.0370 -1.1373 +28947TIP3 H242234 11.356 10.319 3.444 -1.2065 -1.4819 -0.6387 +28948TIP3 OH242235 10.518 3.283 3.010 0.5762 -0.0720 0.0566 +28948TIP3 H142236 10.589 3.221 2.995 0.7189 0.1227 -0.0715 +28948TIP3 H242237 10.559 3.369 3.005 0.0561 0.1150 -1.7017 +28949TIP3 OH242238 7.633 8.824 22.750 0.5844 -0.1188 -0.2554 +28949TIP3 H142239 7.679 8.888 22.805 -0.7802 1.4827 -0.8691 +28949TIP3 H242240 7.630 8.866 22.664 -1.6653 -0.3040 -0.3229 +28950TIP3 OH242241 3.866 0.247 20.364 0.0846 -0.2817 0.0325 +28950TIP3 H142242 3.939 0.234 20.426 0.2897 -1.7815 -0.4652 +28950TIP3 H242243 3.788 0.227 20.415 0.1572 -0.3180 0.1290 +28951TIP3 OH242244 10.130 4.677 3.349 -0.2231 0.1570 0.4729 +28951TIP3 H142245 10.191 4.696 3.278 -0.2853 1.0631 0.6501 +28951TIP3 H242246 10.186 4.650 3.422 -0.1790 -1.1018 -0.0055 +28952TIP3 OH242247 0.246 3.147 19.317 0.7175 -0.3105 0.1464 +28952TIP3 H142248 0.164 3.098 19.324 0.7129 -0.0475 2.9091 +28952TIP3 H242249 0.254 3.165 19.223 -3.0580 0.7776 -0.1675 +28953TIP3 OH242250 0.872 5.768 21.389 -0.3525 0.3264 0.3207 +28953TIP3 H142251 0.962 5.768 21.420 -0.3610 1.0869 0.3714 +28953TIP3 H242252 0.852 5.676 21.371 0.5544 0.2028 -0.0684 +28954TIP3 OH242253 1.838 6.395 19.156 0.0068 -0.8403 -0.0579 +28954TIP3 H142254 1.861 6.462 19.092 0.5448 -0.4784 0.4997 +28954TIP3 H242255 1.833 6.442 19.239 1.8080 -1.7124 0.5950 +28955TIP3 OH242256 4.023 2.414 21.121 0.0268 -0.8778 0.9396 +28955TIP3 H142257 3.999 2.336 21.071 1.1455 -0.9882 0.5474 +28955TIP3 H242258 3.959 2.418 21.192 -1.0199 -1.2417 0.0448 +28956TIP3 OH242259 5.344 0.068 20.755 0.0882 -0.3856 0.0077 +28956TIP3 H142260 5.379 -0.006 20.804 -0.4790 -0.8440 -0.2680 +28956TIP3 H242261 5.296 0.028 20.682 1.2456 0.2890 -1.1568 +28957TIP3 OH242262 9.523 4.658 22.206 -0.2287 0.2760 -0.0805 +28957TIP3 H142263 9.607 4.615 22.223 -0.3201 0.2959 0.4458 +28957TIP3 H242264 9.458 4.600 22.246 -0.3199 1.0996 1.0364 +28958TIP3 OH242265 9.084 7.804 21.652 0.7312 0.3366 -0.2362 +28958TIP3 H142266 9.109 7.736 21.590 -1.4112 -1.6080 0.9149 +28958TIP3 H242267 9.032 7.866 21.600 -1.1805 -1.3505 -0.4346 +28959TIP3 OH242268 0.440 6.727 20.309 -0.3703 0.0571 -0.0831 +28959TIP3 H142269 0.424 6.698 20.219 -0.6573 -0.1758 0.0397 +28959TIP3 H242270 0.355 6.759 20.339 0.0400 1.5011 -0.3731 +28960TIP3 OH242271 9.734 4.294 20.860 -0.5961 0.4581 -0.2550 +28960TIP3 H142272 9.699 4.362 20.919 -2.5106 0.4549 -1.2873 +28960TIP3 H242273 9.656 4.258 20.817 0.7272 1.1708 -3.5492 +28961TIP3 OH242274 1.136 9.381 19.384 -0.2999 -0.0872 -0.8220 +28961TIP3 H142275 1.205 9.399 19.448 0.0660 -1.4056 -0.8175 +28961TIP3 H242276 1.072 9.451 19.398 1.1551 1.3261 -1.0248 +28962TIP3 OH242277 5.107 2.434 1.878 0.0055 -0.2045 -0.2165 +28962TIP3 H142278 5.029 2.381 1.859 0.2182 -0.2934 -0.8549 +28962TIP3 H242279 5.072 2.519 1.905 -0.3763 -0.8983 1.6797 +28963TIP3 OH242280 5.478 10.837 21.998 0.7839 -0.0247 0.1311 +28963TIP3 H142281 5.447 10.902 22.062 0.5814 0.4084 -0.4034 +28963TIP3 H242282 5.556 10.800 22.039 0.2905 -0.2209 0.9220 +28964TIP3 OH242283 8.763 3.199 3.216 -0.3635 -0.3573 0.2132 +28964TIP3 H142284 8.766 3.291 3.190 -2.2409 -0.3448 -0.1135 +28964TIP3 H242285 8.788 3.199 3.308 2.7535 0.0459 -0.5439 +28965TIP3 OH242286 1.815 0.708 21.553 -0.7881 -0.2607 -0.2566 +28965TIP3 H142287 1.866 0.651 21.495 -0.5264 -1.2785 0.9181 +28965TIP3 H242288 1.881 0.757 21.603 -1.0094 1.6108 -1.7064 +28966TIP3 OH242289 2.852 1.926 20.498 -0.7381 0.0075 -0.2610 +28966TIP3 H142290 2.888 1.947 20.585 -1.9457 0.9993 0.0349 +28966TIP3 H242291 2.909 1.856 20.465 1.1172 1.1310 0.3804 +28967TIP3 OH242292 7.712 7.513 21.956 -0.1685 0.3104 0.1470 +28967TIP3 H142293 7.648 7.564 22.005 -1.5018 1.4541 -2.5574 +28967TIP3 H242294 7.695 7.422 21.980 0.9109 0.8825 3.5532 +28968TIP3 OH242295 11.280 1.160 2.559 0.0133 0.0126 0.0585 +28968TIP3 H142296 11.295 1.083 2.614 0.3517 0.2446 0.2956 +28968TIP3 H242297 11.287 1.128 2.470 1.8494 0.0808 0.1528 +28969TIP3 OH242298 9.275 6.011 1.465 0.2055 0.3391 0.3427 +28969TIP3 H142299 9.299 6.102 1.448 -0.7039 0.7468 1.1193 +28969TIP3 H242300 9.181 6.008 1.446 -0.0135 -0.1412 1.4601 +28970TIP3 OH242301 6.414 11.048 1.540 -0.4700 0.6105 0.1082 +28970TIP3 H142302 6.387 10.961 1.510 -1.1859 0.5327 0.9336 +28970TIP3 H242303 6.364 11.108 1.485 -0.3251 0.5015 -0.1471 +28971TIP3 OH242304 1.213 6.783 22.904 -0.0672 0.0614 0.1907 +28971TIP3 H142305 1.195 6.877 22.905 0.7438 0.2457 -0.5254 +28971TIP3 H242306 1.197 6.756 22.814 -0.1833 -0.4649 0.3611 +28972TIP3 OH242307 7.068 7.236 2.950 -0.6230 -0.3450 -0.2928 +28972TIP3 H142308 7.162 7.237 2.933 -0.5132 2.1024 0.1815 +28972TIP3 H242309 7.030 7.194 2.873 0.7749 -0.5922 -0.8794 +28973TIP3 OH242310 8.068 8.260 19.999 0.7541 0.1207 -0.2229 +28973TIP3 H142311 7.993 8.297 19.952 -0.9498 -0.3852 1.9280 +28973TIP3 H242312 8.060 8.295 20.088 2.1909 -1.1732 0.4648 +28974TIP3 OH242313 11.525 4.937 21.740 0.1479 -0.3216 -0.1382 +28974TIP3 H142314 11.501 4.936 21.647 -1.9475 -4.2812 0.2384 +28974TIP3 H242315 11.489 5.019 21.773 -0.9247 0.1992 -2.4040 +28975TIP3 OH242316 11.452 3.682 20.336 0.8415 -0.4398 -0.1943 +28975TIP3 H142317 11.536 3.693 20.381 0.9102 0.5217 -0.5386 +28975TIP3 H242318 11.470 3.621 20.265 0.8333 -1.6287 0.7854 +28976TIP3 OH242319 9.761 1.242 1.014 0.5812 -0.7400 -0.4609 +28976TIP3 H142320 9.766 1.330 0.977 -1.1649 -0.5863 -0.4267 +28976TIP3 H242321 9.777 1.254 1.108 1.2422 -0.6005 -0.5847 +28977TIP3 OH242322 0.775 10.598 3.051 0.0740 0.4647 0.3451 +28977TIP3 H142323 0.781 10.517 3.001 0.8820 -0.0314 1.2304 +28977TIP3 H242324 0.750 10.664 2.986 -0.0608 -0.3821 -0.4847 +28978TIP3 OH242325 6.874 6.282 20.936 -0.6199 0.4146 0.0638 +28978TIP3 H142326 6.907 6.218 20.872 2.1071 1.3648 0.3603 +28978TIP3 H242327 6.822 6.343 20.884 -2.3280 -1.3247 -0.4103 +28979TIP3 OH242328 0.291 2.940 20.204 0.1004 -0.3946 -0.0962 +28979TIP3 H142329 0.353 2.895 20.147 1.3717 -1.8478 2.2480 +28979TIP3 H242330 0.206 2.908 20.176 0.7431 -1.6748 -0.6960 +28980TIP3 OH242331 2.255 9.761 21.030 -0.7837 0.7092 0.1738 +28980TIP3 H142332 2.282 9.703 21.101 0.5331 -0.0101 -0.8637 +28980TIP3 H242333 2.159 9.756 21.030 -0.7342 -2.2331 -0.4273 +28981TIP3 OH242334 7.393 6.982 21.095 -0.0956 -0.1121 0.3675 +28981TIP3 H142335 7.476 7.015 21.059 1.0164 -3.3074 -0.3875 +28981TIP3 H242336 7.372 6.907 21.039 -3.0467 0.0346 1.1471 +28982TIP3 OH242337 5.822 9.934 3.144 0.3551 0.0254 0.3624 +28982TIP3 H142338 5.739 9.975 3.168 0.4672 0.4975 -0.0352 +28982TIP3 H242339 5.847 9.977 3.062 0.3087 -1.0804 -0.2420 +28983TIP3 OH242340 4.562 5.100 3.362 0.6201 -0.0755 0.0279 +28983TIP3 H142341 4.605 5.029 3.410 0.3180 -0.2717 0.0119 +28983TIP3 H242342 4.488 5.058 3.319 -1.0647 0.6788 2.0030 +28984TIP3 OH242343 10.474 10.085 20.708 -0.2174 0.8936 0.0891 +28984TIP3 H142344 10.492 10.136 20.787 0.3970 0.7939 0.0243 +28984TIP3 H242345 10.380 10.069 20.710 -0.2757 1.2752 0.5674 +28985TIP3 OH242346 11.064 4.261 3.635 -0.2160 -0.0220 -0.6396 +28985TIP3 H142347 11.071 4.176 3.677 1.0246 -1.0766 -2.8076 +28985TIP3 H242348 11.140 4.310 3.665 -0.8386 0.2861 0.4736 +28986TIP3 OH242349 0.903 8.640 20.507 0.4757 -0.1469 0.0372 +28986TIP3 H142350 0.962 8.604 20.441 0.1922 -0.8669 0.1632 +28986TIP3 H242351 0.816 8.632 20.468 0.4392 0.8364 -0.1164 +28987TIP3 OH242352 6.543 0.590 23.134 -0.4749 -0.1810 -0.0889 +28987TIP3 H142353 6.549 0.543 23.051 -0.6718 -1.1022 0.4106 +28987TIP3 H242354 6.474 0.655 23.120 0.0307 0.2033 -0.8926 +28988TIP3 OH242355 8.344 7.099 1.183 -0.0942 -0.6697 -0.4663 +28988TIP3 H142356 8.266 7.121 1.133 0.0514 -0.7745 -0.7378 +28988TIP3 H242357 8.377 7.019 1.143 0.3258 -0.4575 -0.5444 +28989TIP3 OH242358 5.217 10.780 2.092 -0.2444 -0.3602 0.2152 +28989TIP3 H142359 5.205 10.744 2.004 0.1386 2.6951 -1.2197 +28989TIP3 H242360 5.311 10.782 2.105 -0.3218 -1.8442 1.2366 +28990TIP3 OH242361 9.315 7.260 21.874 1.0677 -0.1630 0.8827 +28990TIP3 H142362 9.301 7.341 21.826 2.4663 -0.4376 -0.0693 +28990TIP3 H242363 9.407 7.238 21.856 0.7446 -1.8925 1.1892 +28991TIP3 OH242364 0.803 3.910 2.111 0.1813 -0.3106 -0.2006 +28991TIP3 H142365 0.828 3.923 2.202 -1.0176 -0.8849 0.2293 +28991TIP3 H242366 0.775 3.819 2.106 1.4249 -0.6579 -1.4487 +28992TIP3 OH242367 4.009 7.819 1.770 0.1445 -0.1478 -0.0215 +28992TIP3 H142368 4.008 7.724 1.772 -0.3149 -0.1849 -1.0621 +28992TIP3 H242369 3.935 7.845 1.824 0.2850 -0.3731 0.2840 +28993TIP3 OH242370 0.859 11.547 2.657 0.3756 -0.0449 0.2436 +28993TIP3 H142371 0.909 11.623 2.688 2.0298 -0.2966 -1.5691 +28993TIP3 H242372 0.902 11.473 2.699 0.6374 -0.1591 -0.2159 +28994TIP3 OH242373 0.483 2.314 1.075 0.5732 -0.1095 -0.3188 +28994TIP3 H142374 0.436 2.375 1.017 -1.1181 -0.1213 0.9472 +28994TIP3 H242375 0.483 2.231 1.027 -0.5718 -0.0575 -0.4510 +28995TIP3 OH242376 10.221 1.538 22.185 -0.3146 -0.2425 0.3659 +28995TIP3 H142377 10.209 1.613 22.242 0.3422 0.5705 -0.5245 +28995TIP3 H242378 10.223 1.462 22.244 -1.6794 0.3515 1.2102 +28996TIP3 OH242379 2.611 0.207 23.215 0.1717 0.1781 -0.6748 +28996TIP3 H142380 2.524 0.196 23.255 -0.5452 -3.5825 -2.7949 +28996TIP3 H242381 2.594 0.252 23.133 -0.0871 -1.5935 -1.6544 +28997TIP3 OH242382 6.956 6.317 21.710 -0.1366 0.8998 -0.1797 +28997TIP3 H142383 7.014 6.267 21.768 -0.2565 -0.6833 -1.3659 +28997TIP3 H242384 6.904 6.371 21.770 -0.3011 -0.7305 1.2313 +28998TIP3 OH242385 6.877 2.691 3.558 0.2884 0.5309 -0.3322 +28998TIP3 H142386 6.927 2.614 3.587 -0.2381 -0.2993 -1.5264 +28998TIP3 H242387 6.785 2.664 3.567 0.0911 1.2055 -0.3060 +28999TIP3 OH242388 4.577 5.368 21.619 -0.1785 0.0593 -0.3749 +28999TIP3 H142389 4.631 5.390 21.543 1.7462 -2.3434 0.1813 +28999TIP3 H242390 4.604 5.431 21.686 -0.1241 0.6525 -0.9418 +29000TIP3 OH242391 0.886 11.146 0.776 0.3626 -0.1921 0.5017 +29000TIP3 H142392 0.923 11.233 0.759 3.1122 -1.0422 1.5591 +29000TIP3 H242393 0.962 11.088 0.776 -1.3821 -2.6186 -0.0812 +29001TIP3 OH242394 2.823 7.120 22.369 0.2029 0.1525 0.7859 +29001TIP3 H142395 2.900 7.072 22.338 0.2770 -0.4316 1.8258 +29001TIP3 H242396 2.848 7.212 22.361 1.4569 -0.0218 2.1083 +29002TIP3 OH242397 1.919 2.266 1.794 -0.8220 -0.2048 -0.2727 +29002TIP3 H142398 1.830 2.240 1.816 -2.3127 1.5783 -3.4149 +29002TIP3 H242399 1.919 2.362 1.800 1.6194 -0.2163 1.7628 +29003TIP3 OH242400 0.699 5.155 20.234 -0.0882 -0.7125 -0.3700 +29003TIP3 H142401 0.705 5.189 20.145 -2.0032 -0.4496 -0.4423 +29003TIP3 H242402 0.789 5.154 20.266 0.5979 -0.5227 -2.1954 +29004TIP3 OH242403 9.287 1.864 1.754 -0.0702 0.1362 0.2856 +29004TIP3 H142404 9.337 1.787 1.781 -0.0086 0.3861 0.8831 +29004TIP3 H242405 9.298 1.927 1.825 -1.0179 0.2887 0.3158 +29005TIP3 OH242406 3.736 2.911 21.921 0.1085 -0.3327 -0.0643 +29005TIP3 H142407 3.664 2.851 21.901 0.7825 -1.8645 1.8201 +29005TIP3 H242408 3.706 2.959 21.998 1.1169 -1.0233 0.7686 +29006TIP3 OH242409 4.351 8.292 1.956 -0.0985 -0.2654 -0.1087 +29006TIP3 H142410 4.375 8.301 1.864 -0.0747 1.6170 0.0363 +29006TIP3 H242411 4.434 8.279 2.001 -0.1265 -1.3814 -0.3470 +29007TIP3 OH242412 2.028 7.797 0.364 0.2538 -0.2531 0.3920 +29007TIP3 H142413 1.977 7.775 0.441 -1.0617 -1.3270 -0.7389 +29007TIP3 H242414 2.075 7.717 0.342 -0.6744 -0.4816 -0.8575 +29008TIP3 OH242415 3.069 -0.015 0.046 -0.0916 -0.0784 -0.1503 +29008TIP3 H142416 3.054 0.076 0.023 0.9877 -0.1710 -1.3516 +29008TIP3 H242417 3.121 -0.012 0.127 -0.4601 0.3627 0.0665 +29009TIP3 OH242418 2.719 6.243 21.025 -0.0023 0.7671 0.3387 +29009TIP3 H142419 2.654 6.199 20.970 -0.7611 0.6264 1.3220 +29009TIP3 H242420 2.728 6.185 21.101 0.4003 1.3726 0.7551 +29010TIP3 OH242421 6.744 3.645 20.118 0.1267 0.0066 -0.1767 +29010TIP3 H142422 6.728 3.551 20.123 -0.1159 -0.0637 -1.7315 +29010TIP3 H242423 6.825 3.653 20.068 0.8611 0.6041 1.0567 +29011TIP3 OH242424 10.521 8.056 22.205 0.9711 0.3573 0.6209 +29011TIP3 H142425 10.587 8.063 22.274 -0.4699 2.5039 1.9118 +29011TIP3 H242426 10.553 8.113 22.135 0.2655 1.8494 1.4811 +29012TIP3 OH242427 2.398 6.390 22.594 -0.1656 0.4302 -0.0122 +29012TIP3 H142428 2.306 6.393 22.618 -0.3469 -1.8413 -0.1482 +29012TIP3 H242429 2.415 6.473 22.550 -1.5332 1.8304 1.9519 +29013TIP3 OH242430 8.639 2.238 0.929 0.1514 -0.2617 0.4510 +29013TIP3 H142431 8.725 2.272 0.907 0.4162 -1.0282 0.2481 +29013TIP3 H242432 8.623 2.268 1.019 -0.6250 2.2849 -0.4564 +29014TIP3 OH242433 7.729 10.257 2.882 -0.1459 -0.1276 -0.5519 +29014TIP3 H142434 7.676 10.335 2.904 -1.3744 -0.9642 -0.4270 +29014TIP3 H242435 7.818 10.291 2.871 -0.0998 0.9058 2.2237 +29015TIP3 OH242436 8.535 5.996 20.179 0.2000 -0.2796 -0.6376 +29015TIP3 H142437 8.471 5.938 20.139 0.6588 -0.1335 -1.6041 +29015TIP3 H242438 8.570 5.946 20.253 -0.6732 -0.5392 -0.3940 +29016TIP3 OH242439 1.524 0.464 22.251 -0.1639 0.2994 -0.2313 +29016TIP3 H142440 1.477 0.458 22.168 -1.5878 0.0435 0.5690 +29016TIP3 H242441 1.615 0.479 22.226 -0.5988 0.4099 -1.8291 +29017TIP3 OH242442 8.774 1.379 1.859 0.4128 0.3112 0.0897 +29017TIP3 H142443 8.693 1.364 1.810 -1.0286 -1.2315 2.6702 +29017TIP3 H242444 8.840 1.329 1.811 -0.5951 0.0369 -1.0713 +29018TIP3 OH242445 7.174 11.245 1.126 0.2913 0.9176 -0.0415 +29018TIP3 H142446 7.159 11.339 1.136 -2.8044 0.4888 0.3043 +29018TIP3 H242447 7.098 11.214 1.077 1.2822 -1.4149 -0.2309 +29019TIP3 OH242448 6.860 5.987 21.138 0.1679 0.2965 0.7177 +29019TIP3 H142449 6.814 5.968 21.056 0.6493 -1.0828 0.7485 +29019TIP3 H242450 6.915 6.062 21.118 -0.5826 0.7006 0.1132 +29020TIP3 OH242451 1.065 5.996 1.309 -0.2970 -0.1453 0.1641 +29020TIP3 H142452 1.141 6.054 1.304 -1.7385 2.0109 1.7360 +29020TIP3 H242453 1.074 5.950 1.392 -0.8346 0.3327 0.4944 +29021TIP3 OH242454 1.507 6.942 22.589 -0.1971 -0.1577 0.2191 +29021TIP3 H142455 1.522 7.010 22.523 -0.3068 -1.6736 -1.4348 +29021TIP3 H242456 1.588 6.940 22.640 -1.0235 2.7827 1.8923 +29022TIP3 OH242457 4.848 10.438 21.404 0.4901 0.3192 0.0097 +29022TIP3 H142458 4.826 10.486 21.484 -0.5245 -0.3778 0.1656 +29022TIP3 H242459 4.937 10.465 21.383 0.4848 1.0940 0.9485 +29023TIP3 OH242460 2.854 1.627 23.445 0.4772 0.7855 0.2671 +29023TIP3 H142461 2.765 1.592 23.435 1.2670 -1.4545 0.5060 +29023TIP3 H242462 2.902 1.591 23.371 1.2223 1.9665 0.1475 +29024TIP3 OH242463 7.675 2.482 3.853 0.0667 -0.2259 0.5324 +29024TIP3 H142464 7.610 2.507 3.788 -0.6866 -1.5332 0.7311 +29024TIP3 H242465 7.752 2.455 3.802 0.7289 1.8863 0.3110 +29025TIP3 OH242466 3.034 3.472 1.347 -0.3992 0.7385 -0.4828 +29025TIP3 H142467 3.003 3.541 1.405 -0.0608 1.0134 -0.6293 +29025TIP3 H242468 3.027 3.510 1.259 0.8356 0.9967 -0.4857 +29026TIP3 OH242469 3.401 6.327 0.407 -0.0133 -0.0121 0.4969 +29026TIP3 H142470 3.352 6.262 0.357 -0.8111 1.1450 -0.2933 +29026TIP3 H242471 3.334 6.385 0.444 0.6236 -0.2549 2.1027 +29027TIP3 OH242472 9.206 6.628 0.243 -0.5674 0.3696 -0.3518 +29027TIP3 H142473 9.165 6.604 0.160 -0.6847 -0.6483 -0.0094 +29027TIP3 H242474 9.282 6.681 0.218 0.4237 -1.3868 -1.2123 +29028TIP3 OH242475 6.235 5.772 23.447 -0.2027 -0.2538 0.2238 +29028TIP3 H142476 6.202 5.756 23.536 1.1498 -0.5089 0.6969 +29028TIP3 H242477 6.259 5.864 23.447 0.1641 -0.3503 0.2443 +29029TIP3 OH242478 1.903 7.864 1.530 0.1167 0.0615 0.1825 +29029TIP3 H142479 1.891 7.775 1.564 -0.9983 0.8070 1.8481 +29029TIP3 H242480 1.850 7.866 1.450 0.0395 -0.7338 0.2066 +29030TIP3 OH242481 5.239 2.643 20.237 -0.1346 0.0359 -0.3510 +29030TIP3 H142482 5.165 2.609 20.187 0.1327 1.4642 -1.8498 +29030TIP3 H242483 5.215 2.633 20.328 -1.5196 -0.8881 -0.7988 +29031TIP3 OH242484 6.008 5.479 19.714 0.1480 -0.3567 0.0462 +29031TIP3 H142485 5.996 5.459 19.621 -1.6677 0.1114 0.1367 +29031TIP3 H242486 6.076 5.418 19.743 2.4876 1.0845 -2.0817 +29032TIP3 OH242487 10.772 9.891 21.838 -0.9755 0.1840 0.2317 +29032TIP3 H142488 10.807 9.820 21.893 2.6104 0.0330 -1.8906 +29032TIP3 H242489 10.754 9.962 21.899 -1.2752 -1.3422 2.0281 +29033TIP3 OH242490 8.874 8.769 0.842 0.7915 0.1010 -0.3532 +29033TIP3 H142491 8.934 8.810 0.904 -0.5911 0.0594 1.0789 +29033TIP3 H242492 8.884 8.675 0.857 -0.4645 0.1218 0.7568 +29034TIP3 OH242493 3.178 9.032 1.768 0.0674 0.4372 0.7645 +29034TIP3 H142494 3.224 9.068 1.692 1.8905 -4.2379 -0.6647 +29034TIP3 H242495 3.088 9.018 1.738 -0.0995 1.5811 0.6648 +29035TIP3 OH242496 1.446 9.312 21.623 -0.7296 -0.1176 -0.6338 +29035TIP3 H142497 1.446 9.341 21.532 -1.7770 -1.6720 -1.1765 +29035TIP3 H242498 1.393 9.376 21.669 0.1067 0.8852 -1.0131 +29036TIP3 OH242499 5.739 6.201 23.267 0.0518 0.0985 0.3434 +29036TIP3 H142500 5.721 6.272 23.329 2.3015 0.2765 0.8860 +29036TIP3 H242501 5.829 6.176 23.286 -0.5115 -2.6099 -0.1662 +29037TIP3 OH242502 10.556 1.739 23.264 -0.3572 0.0782 0.3764 +29037TIP3 H142503 10.476 1.697 23.233 -1.1826 1.7951 0.0555 +29037TIP3 H242504 10.603 1.763 23.185 0.7681 -1.3872 0.5654 +29038TIP3 OH242505 7.503 3.911 0.587 0.2416 -0.1707 -0.3991 +29038TIP3 H142506 7.413 3.920 0.620 0.5949 -0.6958 0.7664 +29038TIP3 H242507 7.548 3.861 0.655 2.6764 3.9087 1.3587 +29039TIP3 OH242508 6.355 5.374 1.552 0.0546 0.0683 0.1630 +29039TIP3 H142509 6.448 5.370 1.532 -0.0819 2.2093 -1.2413 +29039TIP3 H242510 6.315 5.414 1.474 -1.8473 0.3883 1.2250 +29040TIP3 OH242511 0.562 3.518 22.825 -0.3106 0.1402 0.2393 +29040TIP3 H142512 0.644 3.536 22.871 -0.5131 1.0663 0.2521 +29040TIP3 H242513 0.503 3.484 22.893 -0.1873 0.2146 0.3828 +29041TIP3 OH242514 4.564 11.436 2.909 -0.4798 -0.1026 0.3436 +29041TIP3 H142515 4.579 11.497 2.837 2.0712 0.5407 1.3164 +29041TIP3 H242516 4.607 11.476 2.984 -0.2059 -2.2723 1.4366 +29042TIP3 OH242517 1.152 8.081 22.022 0.0976 -0.1004 0.1210 +29042TIP3 H142518 1.185 7.995 21.995 0.1367 -0.0968 0.1563 +29042TIP3 H242519 1.115 8.119 21.942 2.0239 0.7641 -0.4021 +29043TIP3 OH242520 9.227 6.864 21.133 0.0380 0.2624 -0.5207 +29043TIP3 H142521 9.315 6.828 21.144 -0.4617 -0.8056 0.1156 +29043TIP3 H242522 9.225 6.940 21.192 1.1317 1.4807 -1.9547 +29044TIP3 OH242523 1.766 2.155 2.748 -0.3769 0.4094 0.2225 +29044TIP3 H142524 1.716 2.145 2.667 0.1592 -1.2895 0.0796 +29044TIP3 H242525 1.768 2.068 2.787 1.6247 0.6470 0.7341 +29045TIP3 OH242526 1.393 0.206 20.542 -0.2961 0.5397 0.3734 +29045TIP3 H142527 1.434 0.165 20.618 -1.7678 0.4523 1.1660 +29045TIP3 H242528 1.316 0.152 20.525 -2.2069 2.7537 1.3321 +29046TIP3 OH242529 7.884 9.800 2.716 0.1642 0.3840 -0.1399 +29046TIP3 H142530 7.811 9.812 2.776 0.2998 1.5543 -0.1820 +29046TIP3 H242531 7.847 9.820 2.630 0.5578 1.1006 -0.1459 +29047TIP3 OH242532 3.151 5.380 21.607 0.6534 -0.1733 0.4226 +29047TIP3 H142533 3.218 5.351 21.545 1.9938 -0.6177 1.9741 +29047TIP3 H242534 3.196 5.379 21.692 -1.6218 -1.6099 1.7369 +29048TIP3 OH242535 8.508 0.164 3.314 -0.3523 0.4515 0.0102 +29048TIP3 H142536 8.505 0.255 3.284 -2.5280 0.6110 0.5439 +29048TIP3 H242537 8.561 0.166 3.393 0.7714 0.9969 -0.7424 +29049TIP3 OH242538 2.304 1.336 1.501 -0.1374 -0.3208 0.2496 +29049TIP3 H142539 2.329 1.263 1.445 -0.8641 0.0439 -0.5821 +29049TIP3 H242540 2.234 1.380 1.452 2.6863 3.1760 -1.1510 +29050TIP3 OH242541 4.533 1.812 20.754 0.0523 0.9121 0.0946 +29050TIP3 H142542 4.598 1.878 20.733 1.2042 -0.4186 -0.7330 +29050TIP3 H242543 4.571 1.762 20.826 -0.4475 0.6724 0.2011 +29051TIP3 OH242544 2.814 9.242 21.784 0.2203 -0.0258 -0.1127 +29051TIP3 H142545 2.802 9.169 21.723 0.1131 -1.3195 1.3996 +29051TIP3 H242546 2.898 9.224 21.827 1.1037 1.7291 -0.9565 +29052TIP3 OH242547 11.051 10.445 3.251 0.3168 -0.2542 0.5106 +29052TIP3 H142548 11.098 10.500 3.188 -1.5688 -0.6453 -1.3178 +29052TIP3 H242549 11.034 10.504 3.325 1.2398 0.6566 0.0334 +29053TIP3 OH242550 7.954 5.906 23.167 0.3726 -0.4791 -0.0716 +29053TIP3 H142551 7.950 5.811 23.179 -1.9759 -0.5501 -0.9086 +29053TIP3 H242552 7.868 5.930 23.134 1.1805 1.8526 -0.7101 +29054TIP3 OH242553 7.419 11.657 3.628 0.0982 -0.5363 0.4071 +29054TIP3 H142554 7.480 11.720 3.590 -0.5697 -0.1692 -0.0799 +29054TIP3 H242555 7.404 11.593 3.559 2.1788 -2.3135 1.4772 +29055TIP3 OH242556 6.388 4.331 2.866 0.1564 0.0332 -0.4372 +29055TIP3 H142557 6.429 4.388 2.801 0.4412 0.7692 0.3610 +29055TIP3 H242558 6.339 4.267 2.815 0.0969 0.7999 -1.3639 +29056TIP3 OH242559 9.390 8.570 21.260 -0.2838 0.0155 -0.3798 +29056TIP3 H142560 9.307 8.525 21.272 -0.2408 -0.0159 -0.1978 +29056TIP3 H242561 9.450 8.528 21.322 -0.4395 0.8313 0.3516 +29057TIP3 OH242562 4.715 3.987 19.941 0.2592 -0.4221 0.1333 +29057TIP3 H142563 4.642 3.987 19.879 -0.3594 2.0850 0.7367 +29057TIP3 H242564 4.793 3.986 19.885 -0.2844 1.2930 -0.7400 +29058TIP3 OH242565 2.738 5.585 3.842 -0.0143 -0.5254 0.9957 +29058TIP3 H142566 2.788 5.615 3.766 -1.3795 -1.2483 -0.2308 +29058TIP3 H242567 2.804 5.546 3.900 0.9395 -0.8673 -0.2690 +29059TIP3 OH242568 8.665 0.426 1.153 0.0291 1.0195 -0.5327 +29059TIP3 H142569 8.578 0.393 1.131 -0.7193 2.5588 -0.0138 +29059TIP3 H242570 8.672 0.508 1.104 1.5076 0.5514 -1.1619 +29060TIP3 OH242571 3.668 6.684 0.429 -0.0503 0.5711 -0.1283 +29060TIP3 H142572 3.640 6.694 0.338 2.6995 0.5867 -1.0847 +29060TIP3 H242573 3.643 6.766 0.471 0.7798 1.5968 -1.5471 +29061TIP3 OH242574 9.304 1.616 3.445 0.0176 0.0999 0.1098 +29061TIP3 H142575 9.241 1.567 3.392 1.3690 -0.9575 -0.5952 +29061TIP3 H242576 9.292 1.581 3.534 0.1397 -0.6747 -0.1678 +29062TIP3 OH242577 7.790 1.355 1.885 0.6142 0.5674 -0.6022 +29062TIP3 H142578 7.846 1.432 1.897 1.2172 0.1001 -0.3617 +29062TIP3 H242579 7.771 1.354 1.791 -1.7382 2.5959 -0.2365 +29063TIP3 OH242580 10.733 6.627 1.921 0.1069 -0.0574 -0.1123 +29063TIP3 H142581 10.780 6.701 1.960 -0.8572 0.3355 0.3451 +29063TIP3 H242582 10.647 6.630 1.962 0.5389 -2.3863 1.0840 +29064TIP3 OH242583 2.380 3.605 22.277 0.6571 0.1877 -0.6381 +29064TIP3 H142584 2.330 3.528 22.248 -0.5397 0.1961 1.2209 +29064TIP3 H242585 2.314 3.666 22.309 1.7365 1.1186 -0.0996 +29065TIP3 OH242586 4.982 2.903 19.635 0.0337 -0.3608 -0.5271 +29065TIP3 H142587 4.891 2.923 19.614 0.3909 0.9910 -0.9100 +29065TIP3 H242588 5.012 2.978 19.686 0.6479 -1.2705 0.5022 +29066TIP3 OH242589 9.553 8.088 3.629 0.5556 -0.1992 -0.3839 +29066TIP3 H142590 9.526 8.022 3.693 -0.2421 0.8773 0.4244 +29066TIP3 H242591 9.499 8.164 3.649 -0.7059 -0.2081 -3.1486 +29067TIP3 OH242592 9.780 10.444 22.267 0.0527 -0.6975 -0.1739 +29067TIP3 H142593 9.710 10.395 22.311 0.4149 -0.7137 0.3974 +29067TIP3 H242594 9.860 10.415 22.310 0.1588 1.6389 1.4047 +29068TIP3 OH242595 8.847 8.025 0.994 -0.7980 -0.2177 0.8487 +29068TIP3 H142596 8.762 7.992 0.966 -1.3787 0.3287 1.8904 +29068TIP3 H242597 8.909 7.987 0.932 -1.9310 0.4827 -0.7826 +29069TIP3 OH242598 2.561 1.830 1.300 -0.7674 0.2815 0.1838 +29069TIP3 H142599 2.650 1.831 1.334 -0.3302 1.5423 -0.8957 +29069TIP3 H242600 2.523 1.749 1.333 0.5565 0.0480 1.2050 +29070TIP3 OH242601 6.064 8.748 21.320 0.3583 0.4328 0.1822 +29070TIP3 H142602 6.095 8.690 21.390 0.6811 -0.1871 -0.4573 +29070TIP3 H242603 6.092 8.705 21.239 -1.0326 0.5391 -0.3800 +29071TIP3 OH242604 9.036 1.936 1.488 0.7548 0.6669 -0.3296 +29071TIP3 H142605 9.078 1.977 1.563 0.7215 0.9381 -0.4562 +29071TIP3 H242606 9.007 1.850 1.520 1.1425 0.5964 -0.1626 +29072TIP3 OH242607 1.359 9.508 20.460 -0.0271 -0.5446 -0.8266 +29072TIP3 H142608 1.396 9.432 20.504 1.7570 -0.5009 -2.1582 +29072TIP3 H242609 1.435 9.561 20.435 -1.0364 0.0600 -2.7972 +29073TIP3 OH242610 8.137 1.503 1.821 -0.2378 -0.0897 0.0749 +29073TIP3 H142611 8.192 1.530 1.747 -2.0167 -3.1460 -2.6051 +29073TIP3 H242612 8.193 1.441 1.870 -0.5481 -1.8037 -1.6105 +29074TIP3 OH242613 2.213 6.599 3.541 0.5659 0.2498 0.0972 +29074TIP3 H142614 2.296 6.613 3.494 0.5077 -0.5124 -0.2624 +29074TIP3 H242615 2.146 6.612 3.474 0.4207 0.3828 0.2701 +29075TIP3 OH242616 5.160 9.456 2.930 -0.3312 -0.1668 -0.0005 +29075TIP3 H142617 5.153 9.536 2.878 -0.0623 0.6322 1.1567 +29075TIP3 H242618 5.248 9.460 2.968 -0.7765 -0.3642 1.0758 +29076TIP3 OH242619 8.176 4.088 2.177 -0.8177 -0.4921 0.2337 +29076TIP3 H142620 8.172 4.014 2.117 -0.5316 -0.8144 0.6142 +29076TIP3 H242621 8.269 4.109 2.184 -0.9650 0.5959 -0.7108 +29077TIP3 OH242622 3.027 8.771 2.565 -0.1335 0.1447 0.6832 +29077TIP3 H142623 3.021 8.833 2.492 -0.8870 -0.8419 -0.1204 +29077TIP3 H242624 3.093 8.809 2.623 -0.8142 1.8778 0.3991 +29078TIP3 OH242625 7.168 11.321 3.630 0.0042 0.1198 0.3664 +29078TIP3 H142626 7.085 11.327 3.584 0.3466 1.9610 -0.1241 +29078TIP3 H242627 7.230 11.366 3.572 1.0596 -0.0786 1.3076 +29079TIP3 OH242628 4.228 10.585 23.488 0.0372 -0.3486 -0.0111 +29079TIP3 H142629 4.225 10.570 23.393 0.3079 -0.1840 -0.0462 +29079TIP3 H242630 4.311 10.546 23.515 -0.1218 -0.5513 0.1864 +29080TIP3 OH242631 1.797 1.165 20.943 0.5704 -0.1991 0.0894 +29080TIP3 H142632 1.803 1.260 20.934 1.3494 -0.2101 0.3840 +29080TIP3 H242633 1.801 1.149 21.038 -1.2379 -0.4441 0.1626 +29081TIP3 OH242634 3.339 2.878 3.644 0.3724 0.5734 -0.2501 +29081TIP3 H142635 3.361 2.798 3.596 -0.1856 0.1895 0.1169 +29081TIP3 H242636 3.299 2.847 3.725 0.7569 1.2265 0.1952 +29082TIP3 OH242637 1.523 4.133 3.457 -0.2707 0.4807 -0.2114 +29082TIP3 H142638 1.516 4.114 3.550 -1.7097 1.7472 -0.0095 +29082TIP3 H242639 1.617 4.140 3.440 0.1234 -1.9797 0.6279 +29083TIP3 OH242640 9.854 1.695 1.871 0.1313 0.7446 0.9298 +29083TIP3 H142641 9.833 1.641 1.947 0.3442 1.3406 1.4249 +29083TIP3 H242642 9.948 1.682 1.858 0.2755 1.3397 1.3350 +29084TIP3 OH242643 9.204 10.356 3.405 0.3289 -0.6748 0.2442 +29084TIP3 H142644 9.174 10.435 3.450 0.2924 -0.5105 -0.0648 +29084TIP3 H242645 9.148 10.286 3.439 1.3168 -0.8436 1.6112 +29085TIP3 OH242646 3.597 3.333 23.260 -0.0045 -0.1972 -0.0704 +29085TIP3 H142647 3.522 3.389 23.239 0.5531 -0.0923 -1.9701 +29085TIP3 H242648 3.558 3.257 23.304 -1.3034 -0.3747 -1.4611 +29086TIP3 OH242649 3.694 5.042 2.879 0.1118 0.2367 -0.4586 +29086TIP3 H142650 3.759 5.109 2.901 1.7499 -0.3079 -3.2209 +29086TIP3 H242651 3.738 4.959 2.896 -0.2038 -0.1357 -1.4113 +29087TIP3 OH242652 1.104 6.665 2.527 -0.9145 -0.3013 -0.0289 +29087TIP3 H142653 1.020 6.620 2.536 -0.4800 -0.7668 2.5067 +29087TIP3 H242654 1.156 6.608 2.470 -2.3527 0.1304 -1.8405 +29088TIP3 OH242655 8.198 3.829 19.877 -0.0685 0.1428 -0.1522 +29088TIP3 H142656 8.194 3.820 19.782 -0.3651 -2.3079 0.0458 +29088TIP3 H242657 8.115 3.872 19.900 0.2982 1.3762 -1.0136 +29089TIP3 OH242658 2.125 9.506 0.656 -0.1714 -0.0049 0.3376 +29089TIP3 H142659 2.168 9.568 0.715 -0.5898 0.3462 0.2792 +29089TIP3 H242660 2.117 9.554 0.573 0.0101 -0.3396 0.1206 +29090TIP3 OH242661 9.855 10.661 21.950 -0.0957 0.0063 -0.3282 +29090TIP3 H142662 9.909 10.706 21.884 -1.1064 1.7254 -0.0457 +29090TIP3 H242663 9.767 10.663 21.914 -0.2976 -1.0905 0.0699 +29091TIP3 OH242664 10.503 4.894 2.564 -0.0720 0.3172 -0.9398 +29091TIP3 H142665 10.434 4.848 2.611 -0.2593 1.5151 -0.0009 +29091TIP3 H242666 10.519 4.840 2.486 -1.6203 -0.3118 -0.8574 +29092TIP3 OH242667 6.107 3.608 21.720 -0.0086 0.0017 0.1685 +29092TIP3 H142668 6.021 3.600 21.678 -0.5362 -0.7823 1.3344 +29092TIP3 H242669 6.164 3.644 21.652 -0.6752 -1.7251 -1.3933 +29093TIP3 OH242670 7.989 2.857 1.372 0.1401 0.3657 0.2961 +29093TIP3 H142671 7.893 2.866 1.367 0.0712 -0.4163 0.1410 +29093TIP3 H242672 8.022 2.932 1.323 -0.4093 0.1283 -0.4626 +29094TIP3 OH242673 5.029 5.216 20.930 -0.2122 0.2691 0.3705 +29094TIP3 H142674 4.983 5.300 20.937 -1.5681 -0.3095 -1.0215 +29094TIP3 H242675 5.109 5.237 20.882 0.2666 1.0307 1.4658 +29095TIP3 OH242676 2.684 1.193 21.721 -0.1093 -0.0699 -0.5136 +29095TIP3 H142677 2.724 1.138 21.654 -1.9461 -0.5169 -1.2929 +29095TIP3 H242678 2.713 1.282 21.699 1.0555 -0.4546 -0.5809 +29096TIP3 OH242679 10.859 5.671 0.479 0.2806 0.4354 0.1327 +29096TIP3 H142680 10.900 5.729 0.544 0.0122 0.1362 0.5748 +29096TIP3 H242681 10.770 5.704 0.470 0.6846 1.2582 -1.0383 +29097TIP3 OH242682 4.159 10.554 0.666 0.3225 -0.4306 -0.0472 +29097TIP3 H142683 4.100 10.616 0.709 -0.3077 -0.2448 -1.1397 +29097TIP3 H242684 4.193 10.602 0.591 1.9998 -0.4944 0.6211 +29098TIP3 OH242685 10.149 11.342 0.507 0.0701 -0.3942 0.0163 +29098TIP3 H142686 10.106 11.368 0.588 0.0601 -1.0244 0.2152 +29098TIP3 H242687 10.195 11.261 0.529 0.1965 -0.4828 -0.5660 +29099TIP3 OH242688 4.135 9.099 1.023 -0.8400 0.1061 -0.2236 +29099TIP3 H142689 4.109 9.091 0.931 -2.3652 -1.1396 0.2699 +29099TIP3 H242690 4.057 9.075 1.072 0.4933 -1.1463 1.4020 +29100TIP3 OH242691 11.336 1.261 21.728 -0.4110 0.1583 0.3187 +29100TIP3 H142692 11.320 1.273 21.634 0.0242 -1.4163 0.0028 +29100TIP3 H242693 11.417 1.308 21.745 -1.2708 1.7183 0.2533 +29101TIP3 OH242694 9.177 5.589 3.345 -0.3168 0.2143 -0.2945 +29101TIP3 H142695 9.081 5.588 3.339 -0.2997 1.0358 -0.8018 +29101TIP3 H242696 9.199 5.679 3.368 0.3504 0.0948 -0.4541 +29102TIP3 OH242697 6.819 9.820 2.283 -0.5368 -0.0718 -0.1947 +29102TIP3 H142698 6.875 9.777 2.219 -0.1412 1.0392 -0.6148 +29102TIP3 H242699 6.788 9.899 2.238 -1.2207 0.1038 0.5657 +29103TIP3 OH242700 7.455 3.578 20.844 -0.0725 -0.2791 0.3002 +29103TIP3 H142701 7.462 3.584 20.748 -2.5110 -2.0833 -0.0979 +29103TIP3 H242702 7.545 3.565 20.873 0.6059 -1.2122 -1.9342 +29104TIP3 OH242703 7.243 4.398 19.472 -0.1475 -0.6258 -0.2330 +29104TIP3 H142704 7.207 4.310 19.461 -2.0251 0.0238 0.4095 +29104TIP3 H242705 7.295 4.392 19.552 1.1362 -1.5405 -1.0938 +29105TIP3 OH242706 4.518 11.146 21.294 -0.2532 -0.6355 0.0100 +29105TIP3 H142707 4.434 11.171 21.332 -0.0606 1.5713 -0.8870 +29105TIP3 H242708 4.498 11.119 21.205 -0.0085 0.2069 -0.3136 +29106TIP3 OH242709 2.320 7.310 1.610 -0.3343 -0.0193 -0.1924 +29106TIP3 H142710 2.282 7.366 1.542 -0.0347 1.0269 0.4652 +29106TIP3 H242711 2.299 7.221 1.583 -1.9933 0.4537 -0.5897 +29107TIP3 OH242712 8.155 5.067 2.529 0.4204 -0.3370 0.3853 +29107TIP3 H142713 8.137 5.012 2.453 1.7160 0.3869 -0.4992 +29107TIP3 H242714 8.235 5.030 2.567 1.6359 1.1808 -0.5522 +29108TIP3 OH242715 4.998 1.711 21.516 0.1813 -0.4382 0.6678 +29108TIP3 H142716 4.948 1.731 21.437 -0.2432 0.5216 1.1671 +29108TIP3 H242717 5.065 1.780 21.521 1.1077 -1.2859 0.4076 +29109TIP3 OH242718 5.036 6.141 2.908 0.1855 -0.1682 0.0197 +29109TIP3 H142719 5.014 6.215 2.966 -1.1012 -1.1502 0.8350 +29109TIP3 H242720 5.132 6.141 2.905 0.2319 1.7800 -0.3532 +29110TIP3 OH242721 5.890 3.589 22.987 -0.7420 0.4962 -0.1596 +29110TIP3 H142722 5.966 3.539 23.016 -0.8418 0.5734 0.2444 +29110TIP3 H242723 5.891 3.668 23.042 -1.1194 0.4919 -0.1468 +29111TIP3 OH242724 5.438 11.546 20.892 -0.0339 0.2296 0.6730 +29111TIP3 H142725 5.361 11.494 20.914 -0.0601 0.1833 0.4740 +29111TIP3 H242726 5.503 11.521 20.958 -0.5385 1.0902 1.5391 +29112TIP3 OH242727 8.905 6.065 0.826 0.0030 -0.4093 -0.0736 +29112TIP3 H142728 8.946 6.124 0.762 0.8171 0.1054 0.8863 +29112TIP3 H242729 8.835 6.118 0.865 0.3321 -0.2715 0.3461 +29113TIP3 OH242730 8.817 2.690 22.211 0.1049 0.0242 -0.1334 +29113TIP3 H142731 8.811 2.607 22.163 -1.1239 -0.0487 0.1167 +29113TIP3 H242732 8.770 2.753 22.157 2.3418 0.9743 -1.0977 +29114TIP3 OH242733 3.131 7.216 1.010 0.0013 0.1213 -0.1244 +29114TIP3 H142734 3.166 7.295 1.051 -1.8838 0.3104 1.2594 +29114TIP3 H242735 3.144 7.147 1.075 -0.1079 -0.2819 -0.5267 +29115TIP3 OH242736 8.200 1.583 21.582 0.0585 0.3570 -0.5466 +29115TIP3 H142737 8.212 1.568 21.676 1.9831 2.1019 -0.4404 +29115TIP3 H242738 8.138 1.656 21.577 1.6638 1.7852 -0.4867 +29116TIP3 OH242739 9.554 6.745 22.880 -0.4582 0.2300 -0.3988 +29116TIP3 H142740 9.563 6.804 22.805 -1.2851 -0.4662 -1.0638 +29116TIP3 H242741 9.607 6.669 22.857 -2.6794 -1.1056 -1.4793 +29117TIP3 OH242742 0.889 2.508 22.965 -0.0080 -0.8970 0.3836 +29117TIP3 H142743 0.926 2.419 22.964 2.1687 -0.0559 -0.0945 +29117TIP3 H242744 0.960 2.562 23.000 -1.1469 0.7175 0.2745 +29118TIP3 OH242745 4.632 1.783 23.199 -0.6368 -0.1416 0.3801 +29118TIP3 H142746 4.704 1.832 23.238 0.6975 -2.3074 0.8335 +29118TIP3 H242747 4.644 1.694 23.232 -1.1117 -1.4650 -2.7253 +29119TIP3 OH242748 8.327 11.201 2.635 -0.0491 -0.0829 0.1415 +29119TIP3 H142749 8.390 11.238 2.574 -0.9634 -0.6073 -1.1628 +29119TIP3 H242750 8.336 11.254 2.715 1.1480 0.6253 -0.4394 +29120TIP3 OH242751 7.755 3.288 4.555 0.3511 -0.2854 0.0364 +29120TIP3 H142752 7.835 3.338 4.571 0.1704 0.6555 -1.6949 +29120TIP3 H242753 7.785 3.209 4.510 0.2726 0.7168 -1.9109 +29121TIP3 OH242754 7.821 8.602 0.455 -0.4635 0.1051 -0.3165 +29121TIP3 H142755 7.868 8.546 0.393 -1.3734 -1.0995 0.0339 +29121TIP3 H242756 7.789 8.675 0.402 0.3289 0.0539 -0.8886 +29122TIP3 OH242757 8.162 8.693 2.868 0.4143 -0.0605 0.0479 +29122TIP3 H142758 8.121 8.670 2.785 0.6181 1.0849 -0.3882 +29122TIP3 H242759 8.089 8.720 2.924 0.5774 2.8441 -1.0164 +29123TIP3 OH242760 2.189 11.260 20.601 -0.0162 -0.2260 0.0227 +29123TIP3 H142761 2.203 11.175 20.642 -0.8708 -0.1457 0.4946 +29123TIP3 H242762 2.205 11.245 20.508 2.2469 -0.3543 0.3663 +29124TIP3 OH242763 0.679 3.321 1.133 0.0642 0.5414 -0.0646 +29124TIP3 H142764 0.725 3.270 1.066 0.3953 1.8730 -0.9003 +29124TIP3 H242765 0.667 3.261 1.206 0.2812 -0.7680 -1.0728 +29125TIP3 OH242766 3.716 3.850 22.459 0.0985 -0.0619 -0.4270 +29125TIP3 H142767 3.772 3.848 22.536 1.3718 -1.3360 -1.3321 +29125TIP3 H242768 3.627 3.845 22.494 0.6416 -0.5183 0.9599 +29126TIP3 OH242769 8.739 2.155 23.023 -0.3550 0.2393 -0.3070 +29126TIP3 H142770 8.775 2.167 23.111 -0.6719 -1.8190 0.1338 +29126TIP3 H242771 8.663 2.214 23.020 0.5848 1.5368 0.1875 +29127TIP3 OH242772 0.161 9.465 2.838 0.4208 0.5233 0.6349 +29127TIP3 H142773 0.249 9.429 2.842 0.1784 0.0265 1.7846 +29127TIP3 H242774 0.117 9.414 2.769 0.5510 -0.3447 1.1759 +29128TIP3 OH242775 6.828 2.034 0.048 -0.3093 0.6979 -0.2957 +29128TIP3 H142776 6.833 1.945 0.013 -0.1617 0.7746 -0.4719 +29128TIP3 H242777 6.763 2.078 -0.007 0.9392 1.2275 -1.3913 +29129TIP3 OH242778 10.586 3.521 0.997 0.3186 -0.0632 0.9169 +29129TIP3 H142779 10.586 3.461 0.922 0.2242 -1.5652 2.0676 +29129TIP3 H242780 10.669 3.503 1.041 0.0599 0.2961 1.5588 +29130TIP3 OH242781 3.853 7.819 19.476 0.3328 0.8593 -0.1903 +29130TIP3 H142782 3.847 7.733 19.435 0.9024 -0.0451 1.4795 +29130TIP3 H242783 3.932 7.858 19.439 1.8486 -0.6736 1.2256 +29131TIP3 OH242784 5.399 2.700 21.703 -0.2120 -0.3587 0.2374 +29131TIP3 H142785 5.461 2.771 21.722 -0.9670 0.8874 -1.6500 +29131TIP3 H242786 5.395 2.697 21.608 -0.8755 -2.3939 0.2871 +29132TIP3 OH242787 11.521 9.454 20.192 0.2621 -0.5396 -0.3072 +29132TIP3 H142788 11.591 9.517 20.173 -0.8850 0.8193 -0.1645 +29132TIP3 H242789 11.530 9.387 20.123 2.5865 -1.2161 0.5537 +29133TIP3 OH242790 4.478 4.824 1.556 0.3756 -0.2300 0.1778 +29133TIP3 H142791 4.572 4.819 1.573 0.6926 0.4780 -1.1997 +29133TIP3 H242792 4.467 4.906 1.507 -0.6706 -1.2010 -1.3321 +29134TIP3 OH242793 9.421 10.364 22.004 -0.3848 -0.1607 0.2667 +29134TIP3 H142794 9.453 10.354 21.914 -1.4376 -0.8195 -0.0445 +29134TIP3 H242795 9.327 10.352 21.997 -0.4885 -0.0728 1.4476 +29135TIP3 OH242796 0.306 2.701 20.001 -0.5308 0.3385 0.2370 +29135TIP3 H142797 0.369 2.771 19.984 -2.0678 2.7180 3.3473 +29135TIP3 H242798 0.317 2.681 20.094 -1.2687 -2.5187 -0.1886 +29136TIP3 OH242799 1.645 8.847 22.606 0.1159 0.4752 -0.3590 +29136TIP3 H142800 1.658 8.867 22.514 -0.0446 2.7810 0.0726 +29136TIP3 H242801 1.570 8.787 22.608 -0.5812 1.2754 -1.6502 +29137TIP3 OH242802 0.758 9.654 2.794 0.3713 0.0450 0.3016 +29137TIP3 H142803 0.728 9.679 2.882 -1.1082 1.2402 -0.4958 +29137TIP3 H242804 0.755 9.558 2.794 0.5389 0.0229 1.5934 +29138TIP3 OH242805 2.058 9.658 1.262 -0.5745 -0.4653 0.1612 +29138TIP3 H142806 1.973 9.641 1.305 -1.4576 -2.2140 -2.0822 +29138TIP3 H242807 2.035 9.688 1.174 1.1935 1.6699 0.3401 +29139TIP3 OH242808 3.565 0.078 2.711 -0.3405 0.6507 0.2987 +29139TIP3 H142809 3.588 0.163 2.748 -0.4405 0.0324 1.8305 +29139TIP3 H242810 3.504 0.040 2.773 -0.2015 -0.6037 -0.2977 +29140TIP3 OH242811 10.155 7.151 21.710 -0.1130 -0.0570 0.8773 +29140TIP3 H142812 10.063 7.127 21.726 -0.1782 -0.9796 -0.6088 +29140TIP3 H242813 10.205 7.073 21.735 0.2961 0.4987 1.8292 +29141TIP3 OH242814 9.912 2.353 0.603 -0.2043 -0.2473 0.0599 +29141TIP3 H142815 9.863 2.327 0.525 -0.5243 -2.1049 0.8186 +29141TIP3 H242816 9.852 2.336 0.676 1.7834 -3.7655 1.1306 +29142TIP3 OH242817 0.795 0.594 2.002 0.0555 -0.1207 -0.6804 +29142TIP3 H142818 0.833 0.643 1.929 -0.2373 0.3858 -0.4975 +29142TIP3 H242819 0.761 0.514 1.963 -0.7298 0.4653 -1.2221 +29143TIP3 OH242820 9.673 9.011 21.572 0.0104 0.2599 -0.0928 +29143TIP3 H142821 9.700 9.008 21.480 -1.3909 1.4400 -0.5777 +29143TIP3 H242822 9.606 8.942 21.579 2.0144 -1.7059 0.7606 +29144TIP3 OH242823 2.642 0.798 0.237 0.4537 -0.4622 -0.2271 +29144TIP3 H142824 2.675 0.886 0.253 1.3219 -0.5246 -1.5379 +29144TIP3 H242825 2.710 0.756 0.184 -0.7668 -1.3149 -1.1750 +29145TIP3 OH242826 6.348 7.477 2.265 -0.0756 0.1912 0.2027 +29145TIP3 H142827 6.312 7.550 2.215 1.5631 1.9540 1.4593 +29145TIP3 H242828 6.277 7.450 2.324 -0.7009 0.7341 -0.2945 +29146TIP3 OH242829 9.012 10.524 23.283 0.0046 0.1104 -0.0394 +29146TIP3 H142830 9.079 10.469 23.322 -0.4921 -1.1304 -0.8412 +29146TIP3 H242831 8.929 10.488 23.315 -0.4307 -1.0563 -2.2391 +29147TIP3 OH242832 7.977 11.395 22.417 0.0181 0.2172 -0.3223 +29147TIP3 H142833 7.972 11.476 22.367 -0.8457 0.4417 0.1104 +29147TIP3 H242834 7.899 11.396 22.473 0.5005 -0.4498 0.3856 +29148TIP3 OH242835 1.277 0.621 3.291 -0.2035 0.0543 -0.3490 +29148TIP3 H142836 1.369 0.626 3.318 -0.1195 -0.0607 -0.6014 +29148TIP3 H242837 1.279 0.649 3.199 0.0840 -3.0431 -1.4046 +29149TIP3 OH242838 0.445 7.804 22.836 0.1736 0.3430 0.2171 +29149TIP3 H142839 0.368 7.750 22.819 -0.9235 2.0935 -0.6514 +29149TIP3 H242840 0.420 7.861 22.909 1.1428 0.0129 0.8240 +29150TIP3 OH242841 4.602 8.119 1.749 -0.2471 0.1468 0.5522 +29150TIP3 H142842 4.523 8.157 1.710 -0.8716 -0.2765 1.3667 +29150TIP3 H242843 4.673 8.179 1.724 -0.8078 0.4920 -0.2489 +29151TIP3 OH242844 6.219 10.513 23.132 0.4811 -0.6527 0.9600 +29151TIP3 H142845 6.258 10.569 23.065 -3.7180 -1.7205 -2.8604 +29151TIP3 H242846 6.250 10.425 23.110 -0.3097 -0.9198 0.8920 +29152TIP3 OH242847 6.204 3.753 1.367 0.2726 0.3203 -0.0529 +29152TIP3 H142848 6.220 3.695 1.293 -2.4529 0.9326 -1.2382 +29152TIP3 H242849 6.204 3.841 1.330 -3.9423 0.4949 -0.0716 +29153TIP3 OH242850 5.046 9.545 3.879 -0.3328 -0.3286 -0.0055 +29153TIP3 H142851 5.044 9.617 3.816 1.2271 -0.4633 -0.2362 +29153TIP3 H242852 4.965 9.555 3.929 -2.2137 -0.8584 -2.7105 +29154TIP3 OH242853 2.111 3.223 23.522 0.4158 -0.0261 0.1151 +29154TIP3 H142854 2.054 3.157 23.562 2.8166 -1.3642 1.5315 +29154TIP3 H242855 2.131 3.189 23.435 -0.2247 0.0437 -0.0663 +29155TIP3 OH242856 7.813 9.473 20.159 0.1556 0.1855 -0.3605 +29155TIP3 H142857 7.871 9.402 20.132 1.1944 0.7733 0.2631 +29155TIP3 H242858 7.798 9.458 20.252 -1.1804 -0.2745 -0.6197 +29156TIP3 OH242859 10.157 1.069 22.691 -0.7495 -0.0208 0.2124 +29156TIP3 H142860 10.177 0.983 22.727 -0.0285 -1.8227 -3.9042 +29156TIP3 H242861 10.243 1.108 22.674 -1.0676 0.8782 0.5782 +29157TIP3 OH242862 3.258 4.360 23.225 -0.0051 -0.0248 -0.2386 +29157TIP3 H142863 3.341 4.329 23.191 0.3616 1.9781 -1.3443 +29157TIP3 H242864 3.280 4.397 23.311 0.1319 -0.0091 -0.2807 +29158TIP3 OH242865 3.331 0.847 21.914 -0.4287 -0.0793 -0.3637 +29158TIP3 H142866 3.419 0.884 21.928 -0.9818 0.7890 1.0209 +29158TIP3 H242867 3.338 0.801 21.831 1.3407 -0.0123 -0.2977 +29159TIP3 OH242868 0.477 9.126 22.948 -0.5824 -0.1716 -0.3639 +29159TIP3 H142869 0.418 9.109 22.874 0.2749 -0.7240 -0.9239 +29159TIP3 H242870 0.484 9.221 22.951 -0.1495 -0.1678 -1.3698 +29160TIP3 OH242871 11.101 5.021 20.378 -0.2484 -0.1764 -0.3793 +29160TIP3 H142872 11.076 4.947 20.322 0.6036 -0.8384 0.0868 +29160TIP3 H242873 11.190 5.043 20.351 -0.5201 0.7302 -0.5568 +29161TIP3 OH242874 8.789 3.779 22.380 0.2473 0.1747 0.4655 +29161TIP3 H142875 8.820 3.766 22.290 0.1339 1.2799 0.2525 +29161TIP3 H242876 8.723 3.848 22.373 -0.1445 -0.1010 1.3306 +29162TIP3 OH242877 8.969 7.755 1.263 -0.1326 0.0295 0.4600 +29162TIP3 H142878 8.997 7.769 1.173 -0.0344 2.4323 0.7877 +29162TIP3 H242879 9.025 7.685 1.296 -0.0701 -0.7725 -1.2856 +29163TIP3 OH242880 8.033 6.097 2.787 -0.5203 -0.2359 -0.2454 +29163TIP3 H142881 8.064 6.126 2.701 0.0754 0.3613 0.1703 +29163TIP3 H242882 7.941 6.075 2.772 -0.1492 -1.2148 -1.2959 +29164TIP3 OH242883 10.822 1.353 1.800 0.1005 -0.1398 -0.2762 +29164TIP3 H142884 10.860 1.365 1.888 -1.7061 0.5861 0.4411 +29164TIP3 H242885 10.847 1.433 1.753 -1.1494 0.7076 0.4460 +29165TIP3 OH242886 6.179 10.474 2.870 0.1567 -0.0069 -0.1253 +29165TIP3 H142887 6.137 10.488 2.954 1.1776 1.7139 0.1409 +29165TIP3 H242888 6.107 10.475 2.806 -0.4435 0.4907 0.5466 +29166TIP3 OH242889 1.590 4.273 19.433 -0.0299 0.3349 -0.1755 +29166TIP3 H142890 1.657 4.220 19.390 2.1969 1.3467 1.8425 +29166TIP3 H242891 1.606 4.362 19.402 -1.2905 0.4425 -0.6006 +29167TIP3 OH242892 5.689 7.527 22.721 0.4968 0.9494 0.0049 +29167TIP3 H142893 5.693 7.614 22.680 -0.1815 1.8215 1.6763 +29167TIP3 H242894 5.781 7.506 22.741 0.7689 0.8001 -1.3123 +29168TIP3 OH242895 0.349 4.516 20.781 -0.1443 -0.1470 0.0973 +29168TIP3 H142896 0.425 4.502 20.838 -0.2318 0.9159 0.5046 +29168TIP3 H242897 0.278 4.467 20.824 -0.1008 0.2758 0.6641 +29169TIP3 OH242898 2.441 10.323 21.985 0.4448 0.2101 -0.2384 +29169TIP3 H142899 2.418 10.230 21.979 -2.2385 0.5800 2.3489 +29169TIP3 H242900 2.481 10.332 22.072 0.4751 1.5201 -0.3742 +29170TIP3 OH242901 3.338 4.403 22.175 -0.2277 -0.3349 -0.4236 +29170TIP3 H142902 3.313 4.363 22.258 -0.6113 0.3422 -0.2039 +29170TIP3 H242903 3.414 4.457 22.197 -0.8591 0.5344 -0.3191 +29171TIP3 OH242904 10.516 10.230 22.406 -0.0363 -0.1887 -0.2918 +29171TIP3 H142905 10.597 10.178 22.403 1.1106 1.5014 0.2696 +29171TIP3 H242906 10.474 10.204 22.488 -1.2658 -2.6837 -1.5789 +29172TIP3 OH242907 1.162 11.655 0.789 -0.8748 0.0428 0.2221 +29172TIP3 H142908 1.111 11.629 0.866 -1.0893 0.2652 0.1560 +29172TIP3 H242909 1.111 11.725 0.749 -2.6485 -2.3691 -2.1143 +29173TIP3 OH242910 0.991 1.588 0.215 0.0651 0.1354 0.2047 +29173TIP3 H142911 0.981 1.607 0.122 0.2831 -0.6860 -0.0011 +29173TIP3 H242912 1.086 1.584 0.229 0.0333 -0.1143 0.3717 +29174TIP3 OH242913 5.372 7.058 1.054 -0.4557 -0.4394 0.3188 +29174TIP3 H142914 5.387 7.129 0.992 -2.1291 0.3989 0.8029 +29174TIP3 H242915 5.396 7.094 1.139 -1.0985 -0.5168 0.5385 +29175TIP3 OH242916 6.775 9.458 0.957 0.1437 0.0858 0.2513 +29175TIP3 H142917 6.757 9.407 1.036 0.7618 1.6384 1.4444 +29175TIP3 H242918 6.848 9.413 0.915 -0.7566 -1.2509 0.0591 +29176TIP3 OH242919 9.661 1.135 20.281 0.2379 0.2297 0.3807 +29176TIP3 H142920 9.660 1.044 20.310 -0.4884 0.3185 0.6481 +29176TIP3 H242921 9.575 1.169 20.304 -0.1323 0.5116 -1.2597 +29177TIP3 OH242922 2.360 6.826 0.403 0.3161 0.2489 -0.0802 +29177TIP3 H142923 2.373 6.754 0.464 0.3503 0.5840 0.3119 +29177TIP3 H242924 2.424 6.892 0.429 0.3278 0.3972 -0.4761 +29178TIP3 OH242925 2.392 3.856 1.294 0.5558 -0.0911 0.0295 +29178TIP3 H142926 2.429 3.774 1.260 0.5669 0.1776 -0.6048 +29178TIP3 H242927 2.420 3.923 1.232 -0.6211 0.1829 -0.2239 +29179TIP3 OH242928 2.555 4.240 19.942 -0.0961 0.0670 0.1049 +29179TIP3 H142929 2.634 4.203 19.903 0.3665 -0.1058 1.1737 +29179TIP3 H242930 2.547 4.196 20.027 0.5364 2.4215 1.4936 +29180TIP3 OH242931 1.521 3.077 19.831 -0.1145 -0.4193 0.0111 +29180TIP3 H142932 1.611 3.046 19.843 0.7934 2.2103 0.6487 +29180TIP3 H242933 1.485 3.081 19.920 0.2311 1.3766 0.1166 +29181TIP3 OH242934 1.791 6.963 20.048 0.0494 0.0285 -0.2527 +29181TIP3 H142935 1.782 6.901 19.976 -0.5173 1.3762 -1.3860 +29181TIP3 H242936 1.867 7.016 20.024 0.1534 0.1786 0.3953 +29182TIP3 OH242937 9.710 2.686 3.961 0.0065 -0.1102 0.2045 +29182TIP3 H142938 9.687 2.677 4.054 1.4887 -0.8759 0.5263 +29182TIP3 H242939 9.757 2.605 3.941 0.4273 0.4225 -0.9970 +29183TIP3 OH242940 6.469 8.283 3.505 -0.5518 -0.3685 -0.0975 +29183TIP3 H142941 6.428 8.265 3.420 -0.5911 -2.0417 0.2527 +29183TIP3 H242942 6.528 8.356 3.488 -2.7556 1.3436 -0.8924 +29184TIP3 OH242943 4.825 2.201 4.194 0.7329 0.4471 -0.5736 +29184TIP3 H142944 4.752 2.141 4.206 0.2117 0.9514 -1.1595 +29184TIP3 H242945 4.878 2.191 4.273 0.2662 -0.2340 -0.3366 +29185TIP3 OH242946 8.049 10.745 21.355 0.3597 0.6065 -0.2664 +29185TIP3 H142947 8.132 10.730 21.310 1.6168 0.7618 1.8574 +29185TIP3 H242948 8.065 10.823 21.409 -0.7055 -0.1368 1.1904 +29186TIP3 OH242949 2.687 1.051 0.367 -0.0270 0.0100 -0.0255 +29186TIP3 H142950 2.776 1.074 0.393 1.0533 -2.0392 -1.5528 +29186TIP3 H242951 2.671 1.103 0.288 -0.2868 0.5741 0.3993 +29187TIP3 OH242952 2.419 3.356 19.505 0.3721 -0.1426 -0.1164 +29187TIP3 H142953 2.463 3.436 19.533 0.0614 0.2232 -0.6728 +29187TIP3 H242954 2.390 3.315 19.587 2.0121 -0.5705 0.3033 +29188TIP3 OH242955 3.465 2.435 21.391 0.8284 -0.6330 -0.0988 +29188TIP3 H142956 3.462 2.481 21.475 0.8491 -0.8755 0.0337 +29188TIP3 H242957 3.409 2.488 21.334 1.0025 -0.3387 0.0013 +29189TIP3 OH242958 8.160 3.668 2.607 -0.1483 -0.3978 -0.1049 +29189TIP3 H142959 8.100 3.593 2.611 -0.6690 0.0265 0.3073 +29189TIP3 H242960 8.178 3.679 2.514 1.7739 -2.4465 -0.0514 +29190TIP3 OH242961 11.386 0.678 21.630 -0.5521 0.3906 -0.3658 +29190TIP3 H142962 11.356 0.739 21.563 0.9421 2.6440 0.8918 +29190TIP3 H242963 11.348 0.711 21.712 1.6940 0.7923 0.6031 +29191TIP3 OH242964 1.534 0.100 22.940 0.4058 0.3158 -0.6621 +29191TIP3 H142965 1.595 0.042 22.893 0.5020 -0.4611 0.3973 +29191TIP3 H242966 1.470 0.041 22.979 -0.7071 1.0834 -1.2553 +29192TIP3 OH242967 7.110 0.891 2.229 -0.5186 -0.3763 0.3175 +29192TIP3 H142968 7.073 0.827 2.290 0.5526 -0.9335 0.4054 +29192TIP3 H242969 7.059 0.879 2.149 0.1073 -1.8491 0.1009 +29193TIP3 OH242970 4.046 11.462 0.099 -0.4512 -0.5375 -0.3205 +29193TIP3 H142971 4.078 11.372 0.107 -0.1258 -0.7392 -3.0341 +29193TIP3 H242972 4.124 11.512 0.075 -0.5565 0.5960 1.4905 +29194TIP3 OH242973 9.717 2.917 22.979 -0.3776 -0.3447 -0.2756 +29194TIP3 H142974 9.756 2.922 22.892 1.7118 0.3537 0.6530 +29194TIP3 H242975 9.673 3.001 22.991 1.2503 0.4845 0.1644 +29195TIP3 OH242976 11.593 3.352 22.669 0.4147 0.4743 0.2010 +29195TIP3 H142977 11.635 3.278 22.625 0.1246 -1.2736 2.6608 +29195TIP3 H242978 11.557 3.405 22.598 -0.1849 -2.2391 -1.6765 +29196TIP3 OH242979 3.768 5.170 1.138 -0.0899 -0.2575 0.0567 +29196TIP3 H142980 3.720 5.110 1.081 -1.3598 -0.1967 0.9985 +29196TIP3 H242981 3.752 5.257 1.101 -2.7203 0.0250 1.6060 +29197TIP3 OH242982 3.027 7.173 23.356 -0.4397 0.1600 -0.5460 +29197TIP3 H142983 3.077 7.134 23.284 -0.3317 -1.0471 0.1589 +29197TIP3 H242984 3.045 7.267 23.350 1.1826 -0.1456 -0.8556 +29198TIP3 OH242985 3.544 10.634 0.383 -0.3535 -0.0745 -0.7335 +29198TIP3 H142986 3.519 10.553 0.339 0.3384 0.2910 -1.8517 +29198TIP3 H242987 3.593 10.682 0.317 -1.6107 1.7157 -0.4364 +29199TIP3 OH242988 8.889 0.771 20.749 0.3422 -0.0040 0.0610 +29199TIP3 H142989 8.980 0.774 20.778 0.2835 -0.4421 0.2997 +29199TIP3 H242990 8.894 0.751 20.655 0.4853 -0.2696 0.1250 +29200TIP3 OH242991 1.446 7.030 3.826 -0.5968 -0.6980 -0.0320 +29200TIP3 H142992 1.382 7.008 3.893 0.3428 -0.5551 0.9263 +29200TIP3 H242993 1.433 7.123 3.810 -0.2830 -0.5571 0.5330 +29201TIP3 OH242994 1.951 8.901 22.897 0.0617 -0.2276 0.5630 +29201TIP3 H142995 1.934 8.834 22.830 2.1979 -1.7673 1.4431 +29201TIP3 H242996 1.868 8.911 22.943 -1.2108 0.2252 -1.7115 +29202TIP3 OH242997 3.512 3.100 20.897 0.6012 -0.4169 -0.5375 +29202TIP3 H142998 3.533 3.007 20.905 0.8422 -0.2964 0.2691 +29202TIP3 H242999 3.597 3.143 20.882 0.4752 -0.3360 -1.0554 +29203TIP3 OH243000 6.313 10.211 2.495 0.4790 0.2964 -0.1873 +29203TIP3 H143001 6.309 10.123 2.533 -1.5203 -1.4108 -3.8451 +29203TIP3 H243002 6.404 10.221 2.468 0.6425 -0.8830 -0.1457 +29204TIP3 OH243003 10.454 5.566 1.028 0.2928 -0.2165 -0.5075 +29204TIP3 H143004 10.505 5.645 1.045 0.8276 -0.1966 -2.0363 +29204TIP3 H243005 10.364 5.589 1.049 0.4336 0.8316 -0.9946 +29205TIP3 OH243006 10.022 10.433 22.397 0.0194 0.1111 -0.4954 +29205TIP3 H143007 9.989 10.448 22.486 1.9402 -1.5063 0.5837 +29205TIP3 H243008 10.105 10.480 22.393 0.4088 -0.5919 -1.0835 +29206TIP3 OH243009 9.438 10.140 20.604 0.4654 -0.0754 0.1648 +29206TIP3 H143010 9.534 10.146 20.607 0.4731 -0.4172 0.6509 +29206TIP3 H243011 9.408 10.206 20.666 0.4432 -1.4616 1.6754 +29207TIP3 OH243012 8.996 11.203 22.751 -0.2298 0.4211 -0.3868 +29207TIP3 H143013 8.988 11.246 22.836 -1.8827 -0.4629 -0.0539 +29207TIP3 H243014 9.091 11.190 22.739 0.1078 1.6898 0.7153 +29208TIP3 OH243015 10.155 9.387 23.184 0.2084 -0.4819 -0.4937 +29208TIP3 H143016 10.103 9.446 23.130 -1.1801 -1.3735 -0.1803 +29208TIP3 H243017 10.228 9.441 23.214 -0.5152 0.8205 -0.9640 +29209TIP3 OH243018 3.169 11.142 0.491 -0.1282 -0.6554 -0.0884 +29209TIP3 H143019 3.190 11.234 0.479 1.1047 -0.7812 0.9296 +29209TIP3 H243020 3.168 11.129 0.586 2.7371 -2.2745 -0.1420 +29210TIP3 OH243021 4.014 3.550 3.902 0.3728 0.0704 -0.6789 +29210TIP3 H143022 3.945 3.487 3.880 1.5566 -1.6074 0.2320 +29210TIP3 H243023 4.094 3.512 3.867 1.1752 0.8787 0.2144 +29211TIP3 OH243024 2.585 6.261 2.964 0.1070 -0.2348 0.0415 +29211TIP3 H143025 2.681 6.259 2.964 0.3054 2.9689 1.3734 +29211TIP3 H243026 2.560 6.218 3.045 0.3120 -2.0632 -0.8332 +29212TIP3 OH243027 9.852 5.313 0.132 -0.0346 0.0655 -0.1840 +29212TIP3 H143028 9.821 5.319 0.222 -3.4453 -1.8231 -1.0370 +29212TIP3 H243029 9.934 5.363 0.131 0.5269 -0.4199 4.0495 +29213TIP3 OH243030 7.091 0.465 3.320 -0.1380 0.3966 -0.0808 +29213TIP3 H143031 7.105 0.376 3.353 1.4699 0.7762 0.3920 +29213TIP3 H243032 7.023 0.456 3.254 -1.0900 -0.9312 1.0136 +29214TIP3 OH243033 11.224 10.242 2.641 0.2610 0.3223 -0.2735 +29214TIP3 H143034 11.184 10.326 2.620 -0.7454 -0.6763 -2.7236 +29214TIP3 H243035 11.196 10.224 2.731 0.0898 2.3480 0.1253 +29215TIP3 OH243036 1.572 1.469 2.665 -0.3810 -0.0820 0.4927 +29215TIP3 H143037 1.543 1.547 2.618 1.9551 -0.6109 -2.0767 +29215TIP3 H243038 1.617 1.503 2.743 -2.2414 0.9199 1.1844 +29216TIP3 OH243039 2.608 0.987 19.666 -0.0473 0.3252 -0.1484 +29216TIP3 H143040 2.664 1.040 19.610 -0.3608 -0.1649 -0.9464 +29216TIP3 H243041 2.620 0.898 19.635 -1.3683 0.2287 -0.4372 +29217TIP3 OH243042 1.937 0.420 20.349 0.1648 0.4925 0.0510 +29217TIP3 H143043 1.970 0.501 20.311 1.5754 -1.1304 -2.4508 +29217TIP3 H243044 1.850 0.409 20.311 1.1367 -0.5589 -2.0666 +29218TIP3 OH243045 9.967 9.051 2.100 0.2591 -0.2437 0.1320 +29218TIP3 H143046 9.952 8.987 2.171 -1.5529 0.0192 0.0298 +29218TIP3 H243047 9.920 9.015 2.025 -0.6424 1.1183 0.0206 +29219TIP3 OH243048 0.100 6.973 21.094 -0.4892 -0.5730 0.8022 +29219TIP3 H143049 0.141 6.954 21.010 -0.0669 2.4103 0.2306 +29219TIP3 H243050 0.173 6.993 21.153 -0.9008 0.9345 0.8428 +29220TIP3 OH243051 1.607 11.036 19.819 0.4071 -0.3746 0.5001 +29220TIP3 H143052 1.643 11.017 19.733 -0.1951 -0.0382 0.1636 +29220TIP3 H243053 1.515 11.056 19.802 0.4878 0.5872 1.1051 +29221TIP3 OH243054 7.408 2.558 3.342 0.2686 0.4238 -0.0224 +29221TIP3 H143055 7.344 2.599 3.400 1.9537 2.1285 0.7595 +29221TIP3 H243056 7.493 2.592 3.372 1.6208 -2.0626 -0.7190 +29222TIP3 OH243057 7.157 4.031 4.197 -0.0192 -0.0405 0.1101 +29222TIP3 H143058 7.073 3.985 4.193 -0.0116 -0.1663 1.0550 +29222TIP3 H243059 7.184 4.023 4.289 1.8080 -1.4099 -0.4842 +29223TIP3 OH243060 9.584 7.702 0.459 -0.1671 0.2951 0.2473 +29223TIP3 H143061 9.519 7.632 0.468 0.1133 0.0282 0.2161 +29223TIP3 H243062 9.535 7.783 0.474 -0.5281 0.1027 0.1158 +29224TIP3 OH243063 11.190 8.811 1.599 -0.1814 0.1921 0.1892 +29224TIP3 H143064 11.272 8.850 1.629 0.0636 -0.6621 0.6501 +29224TIP3 H243065 11.127 8.829 1.669 -0.2671 0.4198 0.0555 +29225TIP3 OH243066 3.950 6.495 22.157 0.4020 0.5010 0.2331 +29225TIP3 H143067 3.948 6.466 22.248 -1.4332 -1.6630 -0.4198 +29225TIP3 H243068 4.037 6.534 22.147 1.3786 -0.8941 2.4008 +29226TIP3 OH243069 5.208 2.643 22.394 0.0865 -0.0276 -0.3764 +29226TIP3 H143070 5.272 2.590 22.442 -1.1373 -1.6966 -0.5110 +29226TIP3 H243071 5.235 2.734 22.411 2.6086 -0.6504 -0.6395 +29227TIP3 OH243072 3.197 9.130 22.401 0.4253 0.4454 0.0321 +29227TIP3 H143073 3.211 9.093 22.314 1.5181 0.4307 0.2005 +29227TIP3 H243074 3.128 9.075 22.439 -1.6375 1.7909 -1.5860 +29228TIP3 OH243075 0.073 4.757 20.756 -0.3385 0.4517 -0.0450 +29228TIP3 H143076 0.081 4.669 20.721 -1.6254 -0.2427 1.2790 +29228TIP3 H243077 -0.021 4.768 20.771 -0.5436 2.9887 -2.4399 +29229TIP3 OH243078 2.597 5.060 20.591 0.0997 0.0270 0.1485 +29229TIP3 H143079 2.649 5.138 20.575 -1.8304 1.0312 -1.7113 +29229TIP3 H243080 2.662 4.991 20.607 1.9841 1.2821 -1.5885 +29230TIP3 OH243081 2.484 2.988 1.005 0.1645 0.4943 -0.4057 +29230TIP3 H143082 2.404 3.036 1.028 2.6024 3.3951 3.0311 +29230TIP3 H243083 2.527 3.043 0.940 -0.1492 -0.6376 -1.6170 +29231TIP3 OH243084 10.919 5.189 0.053 -0.0318 0.4509 0.2299 +29231TIP3 H143085 10.893 5.148 0.135 0.2064 0.9074 0.5328 +29231TIP3 H243086 10.860 5.264 0.043 -0.3780 0.1268 -0.2592 +29232TIP3 OH243087 1.047 8.154 21.763 0.0428 0.2545 0.1225 +29232TIP3 H143088 1.132 8.196 21.777 -0.8873 2.5119 -0.4527 +29232TIP3 H243089 1.004 8.210 21.697 -1.8936 -0.8062 0.4159 +29233TIP3 OH243090 6.859 0.681 22.429 0.3461 -0.8929 0.5453 +29233TIP3 H143091 6.948 0.710 22.447 0.9115 -1.1748 -1.5017 +29233TIP3 H243092 6.819 0.671 22.515 2.0593 -0.0834 1.4903 +29234TIP3 OH243093 10.807 0.103 2.549 0.9740 -0.1905 -0.1851 +29234TIP3 H143094 10.765 0.128 2.467 0.9555 0.2205 -0.0568 +29234TIP3 H243095 10.739 0.055 2.597 0.0363 1.8714 0.7232 +29235TIP3 OH243096 7.895 7.156 21.506 0.1979 0.0838 -0.3416 +29235TIP3 H143097 7.841 7.136 21.430 -0.6450 0.4565 0.1511 +29235TIP3 H243098 7.859 7.101 21.576 -0.9200 1.8322 0.5321 +29236TIP3 OH243099 10.436 4.224 3.645 -0.2505 0.1286 0.4099 +29236TIP3 H143100 10.482 4.293 3.691 1.6971 0.0484 -1.2771 +29236TIP3 H243101 10.450 4.146 3.699 -0.2163 0.5170 0.9723 +29237TIP3 OH243102 10.206 9.371 2.385 -0.6634 0.5143 0.0200 +29237TIP3 H143103 10.176 9.339 2.299 1.0295 -2.5655 0.4396 +29237TIP3 H243104 10.286 9.419 2.365 -0.8514 0.7337 -0.2183 +29238TIP3 OH243105 0.905 7.309 21.675 -0.0472 0.0112 -0.5348 +29238TIP3 H143106 0.919 7.341 21.764 -0.6107 -0.5425 -0.2441 +29238TIP3 H243107 0.860 7.380 21.630 0.5974 0.4499 -0.4990 +29239TIP3 OH243108 0.063 0.025 1.789 0.3299 0.4281 -0.1700 +29239TIP3 H143109 -0.014 0.054 1.838 0.8482 0.7025 0.5063 +29239TIP3 H243110 0.028 -0.016 1.710 -0.4885 1.0774 -0.1568 +29240TIP3 OH243111 6.382 0.630 3.673 -0.2959 0.2115 0.1318 +29240TIP3 H143112 6.363 0.625 3.767 0.3987 2.8272 0.4890 +29240TIP3 H243113 6.440 0.555 3.657 0.8840 0.5860 2.1805 +29241TIP3 OH243114 4.392 4.007 1.553 0.2857 -0.3616 -0.2202 +29241TIP3 H143115 4.396 4.052 1.468 -1.4394 -1.3723 -0.8916 +29241TIP3 H243116 4.430 3.921 1.536 0.0698 -0.5134 0.0544 +29242TIP3 OH243117 0.452 8.986 1.699 -0.0544 -0.2743 -0.2221 +29242TIP3 H143118 0.514 9.004 1.628 -0.9878 -0.1671 -1.0273 +29242TIP3 H243119 0.399 9.065 1.705 0.5283 0.0351 1.1605 +29243TIP3 OH243120 5.440 1.522 0.596 0.1765 0.5721 -0.3341 +29243TIP3 H143121 5.505 1.483 0.538 1.6978 2.2221 0.1754 +29243TIP3 H243122 5.408 1.449 0.649 -0.3295 -0.7378 -2.3176 +29244TIP3 OH243123 7.054 2.452 3.117 -0.2678 0.1290 -0.3038 +29244TIP3 H143124 7.075 2.471 3.209 -2.2878 -1.9890 0.7233 +29244TIP3 H243125 6.966 2.413 3.121 0.1344 -1.2674 -2.9862 +29245TIP3 OH243126 4.407 6.874 2.898 -0.1956 0.2767 0.2960 +29245TIP3 H143127 4.462 6.797 2.881 -1.5441 -0.4810 -0.8424 +29245TIP3 H243128 4.468 6.941 2.927 0.9995 -1.2908 1.5812 +29246TIP3 OH243129 0.206 8.436 21.541 0.5194 0.2468 0.0188 +29246TIP3 H143130 0.115 8.466 21.544 1.4987 3.5342 0.7722 +29246TIP3 H243131 0.240 8.469 21.457 1.1602 -0.5943 -0.0735 +29247TIP3 OH243132 8.856 8.070 20.969 -0.1952 0.1565 0.1295 +29247TIP3 H143133 8.858 8.156 20.927 0.9683 0.0618 -0.0434 +29247TIP3 H243134 8.790 8.021 20.919 0.1278 0.5091 -0.6676 +29248TIP3 OH243135 8.904 0.138 21.351 -0.3360 -0.0807 -0.4904 +29248TIP3 H143136 8.869 0.179 21.272 0.7588 0.0468 -0.9278 +29248TIP3 H243137 8.826 0.107 21.399 -1.0159 -0.0856 -1.5689 +29249TIP3 OH243138 3.625 2.655 0.653 -0.1834 -0.6525 -0.1692 +29249TIP3 H143139 3.608 2.712 0.578 -1.1458 -2.3332 -1.3259 +29249TIP3 H243140 3.700 2.693 0.697 -0.9327 1.5974 -0.7286 +29250TIP3 OH243141 4.408 3.203 1.067 0.2677 -0.0257 0.6384 +29250TIP3 H143142 4.464 3.146 1.121 2.1220 0.0006 -1.1392 +29250TIP3 H243143 4.335 3.147 1.042 1.6516 -1.4627 -0.4296 +29251TIP3 OH243144 5.561 8.335 22.687 0.5704 -0.4368 0.7905 +29251TIP3 H143145 5.581 8.379 22.770 -2.5999 2.0893 0.4055 +29251TIP3 H243146 5.583 8.399 22.620 2.0308 -2.0375 -0.3428 +29252TIP3 OH243147 4.917 8.699 3.448 0.0515 -0.4017 0.3807 +29252TIP3 H143148 4.900 8.724 3.358 1.0301 -0.5833 0.1326 +29252TIP3 H243149 4.982 8.629 3.442 1.4061 0.7122 1.2674 +29253TIP3 OH243150 4.493 -0.021 20.168 -0.5320 0.3639 0.2937 +29253TIP3 H143151 4.516 0.072 20.170 -0.9219 0.6202 -2.5082 +29253TIP3 H243152 4.405 -0.023 20.130 -0.3580 -1.1501 -0.0878 +29254TIP3 OH243153 10.420 6.597 0.235 -0.2693 0.4110 0.0901 +29254TIP3 H143154 10.330 6.609 0.265 -0.3540 -0.6553 0.2953 +29254TIP3 H243155 10.430 6.503 0.226 0.7292 0.5384 -0.2566 +29255TIP3 OH243156 5.225 11.376 1.078 0.0704 -0.2140 -0.3170 +29255TIP3 H143157 5.132 11.355 1.084 0.0591 -0.0775 0.0242 +29255TIP3 H243158 5.270 11.293 1.096 0.0292 0.0818 1.3344 +29256TIP3 OH243159 9.113 10.515 22.430 0.1523 -0.6232 -0.2435 +29256TIP3 H143160 9.045 10.450 22.416 1.3535 -1.5132 -2.4347 +29256TIP3 H243161 9.120 10.523 22.525 -1.9670 -1.5532 0.0396 +29257TIP3 OH243162 4.778 4.169 2.102 -0.1461 0.5222 -0.4772 +29257TIP3 H143163 4.766 4.113 2.025 -0.1604 0.4280 -0.4057 +29257TIP3 H243164 4.703 4.150 2.158 0.0270 0.3592 -0.2974 +29258TIP3 OH243165 2.680 8.790 1.755 0.3517 -0.1856 0.0138 +29258TIP3 H143166 2.679 8.795 1.659 -0.2492 0.0690 0.0329 +29258TIP3 H243167 2.588 8.796 1.781 0.6235 1.3785 0.6844 +29259TIP3 OH243168 8.989 2.733 22.424 0.5379 -0.0980 0.3762 +29259TIP3 H143169 8.938 2.733 22.343 1.6586 0.1232 -0.3477 +29259TIP3 H243170 9.069 2.687 22.401 1.1598 0.5660 1.1776 +29260TIP3 OH243171 0.783 4.121 20.903 0.3340 0.0666 -0.5755 +29260TIP3 H143172 0.766 4.096 20.994 -1.1083 -0.0703 -0.8627 +29260TIP3 H243173 0.795 4.216 20.906 -1.8276 0.3748 -0.5025 +29261TIP3 OH243174 11.238 6.264 22.808 0.3542 -0.5490 0.0047 +29261TIP3 H143175 11.231 6.359 22.798 0.8641 -0.5428 -0.3010 +29261TIP3 H243176 11.202 6.247 22.895 0.3389 -0.0655 0.0996 +29262TIP3 OH243177 5.420 6.449 22.934 -0.4360 -0.2768 -0.3971 +29262TIP3 H143178 5.496 6.495 22.898 -1.9550 0.1625 -3.3433 +29262TIP3 H243179 5.444 6.356 22.929 0.7642 -0.0798 0.9823 +29263TIP3 OH243180 10.998 10.734 1.461 -0.4675 0.3545 0.2728 +29263TIP3 H143181 10.917 10.750 1.413 -0.2341 -0.8360 -0.5666 +29263TIP3 H243182 11.067 10.736 1.394 0.0870 0.4667 0.8371 +29264TIP3 OH243183 3.310 8.321 3.921 -0.2927 -0.0096 0.0019 +29264TIP3 H143184 3.345 8.385 3.860 -1.0566 -0.2037 -0.6508 +29264TIP3 H243185 3.376 8.315 3.990 0.3202 0.6169 -0.5212 +29265TIP3 OH243186 3.549 4.591 1.885 0.8681 0.3063 0.4780 +29265TIP3 H143187 3.550 4.681 1.853 1.5657 0.1281 -0.0304 +29265TIP3 H243188 3.584 4.539 1.812 -1.9645 -0.7249 -0.2814 +29266TIP3 OH243189 4.200 9.054 21.912 -0.4978 0.0946 -0.0443 +29266TIP3 H143190 4.159 9.101 21.839 0.8348 -1.2135 -1.7267 +29266TIP3 H243191 4.149 9.080 21.989 -2.2631 1.1789 -1.4965 +29267TIP3 OH243192 10.647 1.215 2.460 -0.2941 -0.1466 0.4924 +29267TIP3 H143193 10.574 1.176 2.509 -2.2873 1.5472 -0.9386 +29267TIP3 H243194 10.629 1.193 2.369 0.1747 1.4663 -0.0238 +29268TIP3 OH243195 6.526 3.549 22.261 -0.8523 -0.0415 -0.1921 +29268TIP3 H143196 6.557 3.605 22.189 -1.4509 0.7000 0.1150 +29268TIP3 H243197 6.495 3.610 22.327 -0.5820 -0.7291 0.5826 +29269TIP3 OH243198 8.231 0.137 21.021 0.2466 0.1570 -0.8853 +29269TIP3 H143199 8.273 0.141 21.107 0.1064 0.1520 -0.8175 +29269TIP3 H243200 8.288 0.081 20.968 -0.2938 -0.8424 -0.4436 +29270TIP3 OH243201 1.224 1.794 19.094 -1.2419 0.0280 0.2511 +29270TIP3 H143202 1.135 1.762 19.105 -1.9267 1.6286 -0.2464 +29270TIP3 H243203 1.219 1.857 19.022 0.2708 0.2453 0.2846 +29271TIP3 OH243204 2.035 8.331 20.016 0.2687 -0.2414 0.3420 +29271TIP3 H143205 2.122 8.292 20.019 0.6570 0.4348 -1.3219 +29271TIP3 H243206 1.982 8.268 19.967 0.4336 0.4087 -0.7102 +29272TIP3 OH243207 1.945 9.721 23.406 0.5254 0.5022 0.2640 +29272TIP3 H143208 1.997 9.642 23.415 -0.1793 0.1489 1.4606 +29272TIP3 H243209 1.874 9.697 23.346 -0.7518 -0.3897 2.0406 +29273TIP3 OH243210 5.067 8.694 1.087 0.0045 0.0311 0.1754 +29273TIP3 H143211 5.031 8.696 0.999 -1.1713 -2.5745 0.4990 +29273TIP3 H243212 5.143 8.636 1.081 -0.4950 -0.7381 0.9678 +29274TIP3 OH243213 0.634 1.797 2.242 0.4976 -0.3136 0.7250 +29274TIP3 H143214 0.589 1.754 2.315 1.8297 -1.6390 0.8094 +29274TIP3 H243215 0.636 1.889 2.267 0.0471 -0.6015 1.8936 +29275TIP3 OH243216 2.089 0.991 3.124 0.3133 0.4670 -0.6422 +29275TIP3 H143217 2.082 0.962 3.215 1.5724 2.3684 0.1184 +29275TIP3 H243218 2.006 0.964 3.084 0.0481 -1.0822 0.8379 +29276TIP3 OH243219 7.225 0.312 23.196 -0.0574 0.5128 -0.4117 +29276TIP3 H143220 7.305 0.271 23.162 -0.1024 0.4495 -0.4414 +29276TIP3 H243221 7.157 0.246 23.182 0.0326 0.2446 0.3354 +29277TIP3 OH243222 2.483 4.339 1.679 0.3757 -0.3677 -0.1247 +29277TIP3 H143223 2.530 4.328 1.596 -2.1194 -0.5609 -1.6298 +29277TIP3 H243224 2.522 4.417 1.718 -0.8377 2.1918 -3.4582 +29278TIP3 OH243225 0.901 5.304 22.891 -0.6691 0.1720 0.3470 +29278TIP3 H143226 0.978 5.355 22.868 -0.4918 -0.0083 0.5340 +29278TIP3 H243227 0.835 5.328 22.826 -0.2334 -0.1980 -0.2435 +29279TIP3 OH243228 2.923 1.148 2.535 0.3760 -0.4075 -0.1744 +29279TIP3 H143229 2.892 1.076 2.590 -0.7135 -0.8954 -1.3836 +29279TIP3 H243230 2.845 1.179 2.489 1.4796 -1.0531 -2.6168 +29280TIP3 OH243231 3.637 2.085 21.933 -0.3092 -0.5914 0.5504 +29280TIP3 H143232 3.586 2.158 21.899 -0.4487 -1.4056 -1.0988 +29280TIP3 H243233 3.721 2.091 21.887 0.1060 -0.7807 1.2808 +29281TIP3 OH243234 1.900 6.207 0.247 -0.6368 0.2951 0.4180 +29281TIP3 H143235 1.843 6.221 0.323 -2.0716 1.0018 -0.7311 +29281TIP3 H243236 1.879 6.279 0.187 1.3058 0.4224 -0.1801 +29282TIP3 OH243237 0.617 11.639 2.901 -0.3094 -0.3355 -0.4648 +29282TIP3 H143238 0.608 11.639 2.806 -1.7220 0.6126 -0.3515 +29282TIP3 H243239 0.619 11.546 2.925 0.6327 -0.5914 -1.4372 +29283TIP3 OH243240 11.337 9.316 19.827 0.2642 0.3436 -0.7184 +29283TIP3 H143241 11.416 9.283 19.871 0.5442 1.6099 -0.2238 +29283TIP3 H243242 11.369 9.389 19.773 -0.7661 1.9269 0.7286 +29284TIP3 OH243243 3.088 8.682 4.535 -0.3683 0.3751 -0.4684 +29284TIP3 H143244 3.141 8.681 4.615 1.0293 -0.0216 -1.3579 +29284TIP3 H243245 3.150 8.707 4.466 -1.6297 1.0769 -1.3836 +29285TIP3 OH243246 0.851 0.941 4.111 0.0719 -0.1905 -0.0919 +29285TIP3 H143247 0.916 0.983 4.167 -0.4048 0.4438 -0.0014 +29285TIP3 H243248 0.857 0.848 4.133 0.7046 -0.0970 0.1599 +29286TIP3 OH243249 7.546 8.715 1.987 -0.1657 0.2834 -0.1066 +29286TIP3 H143250 7.514 8.630 1.955 -0.3963 0.1771 0.3880 +29286TIP3 H243251 7.630 8.695 2.029 -0.3183 0.2609 0.1931 +29287TIP3 OH243252 10.924 7.421 21.473 0.2503 0.3147 -0.0943 +29287TIP3 H143253 10.988 7.441 21.404 1.1147 -1.2049 0.2169 +29287TIP3 H243254 10.961 7.460 21.552 0.0572 0.7075 -0.1992 +29288TIP3 OH243255 8.897 6.518 22.994 -0.1842 0.5392 -0.4237 +29288TIP3 H143256 8.837 6.591 23.012 0.8154 1.1719 0.4794 +29288TIP3 H243257 8.965 6.556 22.938 -1.2111 -0.4777 -2.4694 +29289TIP3 OH243258 4.557 9.483 2.159 -0.2039 -0.3297 0.0704 +29289TIP3 H143259 4.489 9.549 2.146 0.2310 0.5104 1.7780 +29289TIP3 H243260 4.632 9.532 2.193 0.7553 -1.4562 -0.3522 +29290TIP3 OH243261 8.864 5.913 22.346 0.0081 -0.2194 -0.4277 +29290TIP3 H143262 8.778 5.946 22.373 0.0048 -1.8604 1.8476 +29290TIP3 H243263 8.845 5.837 22.291 0.0260 0.0813 -0.8564 +29291TIP3 OH243264 9.104 8.278 22.655 -0.1200 -0.0704 -0.2157 +29291TIP3 H143265 9.128 8.211 22.591 0.0423 -0.1196 -0.1034 +29291TIP3 H243266 9.178 8.338 22.656 -0.2857 0.1348 -0.3502 +29292TIP3 OH243267 0.580 2.278 21.458 0.3447 -0.3775 0.3556 +29292TIP3 H143268 0.612 2.292 21.547 1.3568 -1.4624 0.1931 +29292TIP3 H243269 0.657 2.291 21.403 -0.1775 -0.1306 -0.3279 +29293TIP3 OH243270 9.293 1.176 0.435 0.1421 0.1639 -0.0870 +29293TIP3 H143271 9.377 1.154 0.477 -0.6958 -1.4332 0.8432 +29293TIP3 H243272 9.231 1.112 0.470 -1.8001 2.1615 0.3294 +29294TIP3 OH243273 3.600 7.473 0.360 -0.0290 0.1119 -0.2636 +29294TIP3 H143274 3.647 7.471 0.443 0.4164 3.6366 -0.2812 +29294TIP3 H243275 3.510 7.496 0.384 -0.1170 0.2219 -0.6879 +29295TIP3 OH243276 10.486 7.270 22.873 0.0402 -0.4008 0.3227 +29295TIP3 H143277 10.516 7.356 22.843 -0.4066 0.2221 1.6067 +29295TIP3 H243278 10.493 7.214 22.795 -2.4610 1.4650 -1.4124 +29296TIP3 OH243279 6.060 11.087 20.206 0.4807 -0.0878 0.0908 +29296TIP3 H143280 6.022 11.119 20.288 -0.0177 1.0929 -0.5790 +29296TIP3 H243281 6.077 11.166 20.155 0.9636 -0.7971 -0.8783 +29297TIP3 OH243282 8.298 9.691 0.757 0.6330 -0.1874 -0.3979 +29297TIP3 H143283 8.228 9.745 0.795 -0.3214 -1.1451 -0.7572 +29297TIP3 H243284 8.328 9.636 0.830 -0.6037 -1.4090 -0.7660 +29298TIP3 OH243285 0.122 10.358 22.777 0.3967 0.8628 -0.8005 +29298TIP3 H143286 0.032 10.388 22.788 0.2070 0.2448 -0.6255 +29298TIP3 H243287 0.130 10.338 22.684 -0.2879 -1.0624 -0.4723 +29299TIP3 OH243288 7.899 4.872 20.724 -0.5393 -0.2817 0.4106 +29299TIP3 H143289 7.972 4.811 20.733 -2.2595 -2.4065 0.7329 +29299TIP3 H243290 7.891 4.914 20.809 -0.3179 -0.7763 0.6762 +29300TIP3 OH243291 3.548 3.606 3.867 -0.3194 -0.0210 0.0336 +29300TIP3 H143292 3.456 3.627 3.849 0.4488 1.3622 -2.6901 +29300TIP3 H243293 3.592 3.691 3.866 0.9119 -0.5437 2.3829 +29301TIP3 OH243294 8.407 1.245 20.660 -0.4461 0.2912 -0.1837 +29301TIP3 H143295 8.347 1.313 20.629 -1.5971 -0.5567 0.1043 +29301TIP3 H243296 8.459 1.289 20.728 0.1312 1.3654 -1.2667 +29302TIP3 OH243297 0.965 0.065 2.780 0.6968 0.2108 -0.6523 +29302TIP3 H143298 1.033 0.114 2.734 -0.1167 2.0504 0.0395 +29302TIP3 H243299 0.979 0.085 2.872 -0.1010 -0.2991 -0.4108 +29303TIP3 OH243300 4.493 3.975 21.070 0.4421 -0.1736 -0.1796 +29303TIP3 H143301 4.470 4.045 21.131 1.6927 0.7656 -0.7432 +29303TIP3 H243302 4.418 3.970 21.010 0.6792 1.3019 -0.6556 +29304TIP3 OH243303 3.024 2.620 0.327 -0.1046 -0.1594 0.0306 +29304TIP3 H143304 2.978 2.647 0.406 -1.5276 -0.3444 -0.7031 +29304TIP3 H243305 2.960 2.631 0.257 0.3434 -2.1697 -0.7758 +29305TIP3 OH243306 4.547 8.431 3.660 0.1013 -0.1474 0.2957 +29305TIP3 H143307 4.620 8.488 3.685 0.5888 -0.0861 -1.1364 +29305TIP3 H243308 4.579 8.343 3.679 1.4862 -0.3003 -2.2927 +29306TIP3 OH243309 8.291 9.876 22.972 0.4514 -0.0190 0.2587 +29306TIP3 H143310 8.277 9.930 22.894 1.4289 2.2626 1.5415 +29306TIP3 H243311 8.285 9.786 22.941 -2.0070 0.7654 -1.8993 +29307TIP3 OH243312 4.957 6.441 21.232 -0.5942 0.4073 -0.2344 +29307TIP3 H143313 5.046 6.476 21.228 -0.3440 -0.2884 -1.6345 +29307TIP3 H243314 4.970 6.348 21.252 -1.0981 0.5819 0.9489 +29308TIP3 OH243315 1.145 0.343 22.684 -0.5980 0.4125 0.2026 +29308TIP3 H143316 1.155 0.398 22.762 2.2332 0.3038 0.0096 +29308TIP3 H243317 1.052 0.319 22.684 -0.9025 1.1897 3.0047 +29309TIP3 OH243318 7.806 0.179 0.484 -0.1738 -0.0540 -0.6029 +29309TIP3 H143319 7.783 0.217 0.569 -0.6496 -0.2312 -0.6477 +29309TIP3 H243320 7.891 0.139 0.499 -0.4156 -0.4004 -0.0973 +29310TIP3 OH243321 1.260 1.294 23.001 0.5086 -0.2576 -0.1155 +29310TIP3 H143322 1.319 1.219 22.998 0.0635 -0.5805 -0.9095 +29310TIP3 H243323 1.296 1.350 23.071 -0.0974 -1.9722 1.6470 +29311TIP3 OH243324 11.418 3.271 1.133 0.8570 0.2841 -0.5509 +29311TIP3 H143325 11.505 3.305 1.113 0.5745 0.6239 -1.2334 +29311TIP3 H243326 11.431 3.176 1.139 1.4695 0.4139 0.4317 +29312TIP3 OH243327 6.242 2.910 22.830 -0.2736 0.6643 0.4027 +29312TIP3 H143328 6.188 2.905 22.909 0.8125 -0.3823 1.1327 +29312TIP3 H243329 6.327 2.940 22.861 1.3862 -3.3493 0.4296 +29313TIP3 OH243330 5.629 5.302 3.227 -0.3285 0.5188 -0.2607 +29313TIP3 H143331 5.556 5.240 3.223 -1.2227 1.3264 1.9870 +29313TIP3 H243332 5.587 5.388 3.230 0.8410 1.1848 -1.5507 +29314TIP3 OH243333 2.661 9.153 1.795 0.4265 0.0721 0.5565 +29314TIP3 H143334 2.623 9.193 1.873 -1.7059 0.4547 -0.6203 +29314TIP3 H243335 2.599 9.085 1.770 1.4478 -0.5332 -0.4248 +29315TIP3 OH243336 0.528 10.799 3.804 -0.2867 -0.1941 0.4268 +29315TIP3 H143337 0.535 10.709 3.773 -0.9923 -0.7843 1.8549 +29315TIP3 H243338 0.601 10.845 3.764 -0.1594 -1.3048 -0.6530 +29316TIP3 OH243339 7.556 0.356 21.424 0.0345 0.6066 0.7093 +29316TIP3 H143340 7.513 0.270 21.424 -1.4209 1.2910 -0.5626 +29316TIP3 H243341 7.616 0.353 21.349 0.6752 0.3934 1.2212 +29317TIP3 OH243342 8.862 1.920 0.760 -0.4960 -0.6262 -0.6247 +29317TIP3 H143343 8.852 2.009 0.726 0.4707 -0.7095 -1.1933 +29317TIP3 H243344 8.793 1.910 0.825 0.6640 1.2711 0.9793 +29318TIP3 OH243345 2.186 1.424 20.332 0.1475 0.0373 -0.3331 +29318TIP3 H143346 2.199 1.384 20.418 -0.6937 -2.0311 -1.1101 +29318TIP3 H243347 2.270 1.465 20.311 0.1434 1.2403 1.7592 +29319TIP3 OH243348 2.891 0.267 23.191 0.3182 -0.1188 -0.4107 +29319TIP3 H143349 2.801 0.235 23.196 0.6663 -1.3087 -1.2077 +29319TIP3 H243350 2.945 0.190 23.208 1.2044 0.8093 1.1462 +29320TIP3 OH243351 9.394 4.730 21.953 0.3027 0.3361 0.2896 +29320TIP3 H143352 9.449 4.749 22.029 1.5402 1.3364 -0.8186 +29320TIP3 H243353 9.326 4.797 21.954 0.1990 0.2254 0.6255 +29321TIP3 OH243354 6.776 7.030 19.960 0.1050 -0.4141 -0.3598 +29321TIP3 H143355 6.705 7.032 19.896 1.7635 1.5295 -2.2709 +29321TIP3 H243356 6.803 7.121 19.970 -0.8255 -0.3966 4.1467 +29322TIP3 OH243357 11.693 10.814 3.144 0.1684 0.4394 0.3910 +29322TIP3 H143358 11.619 10.756 3.126 1.2004 -0.8738 0.2045 +29322TIP3 H243359 11.692 10.827 3.239 1.5038 -2.1644 0.8318 +29323TIP3 OH243360 5.671 0.579 22.042 -0.1533 -0.5731 0.1711 +29323TIP3 H143361 5.705 0.511 22.100 0.6448 -2.3239 -2.1864 +29323TIP3 H243362 5.748 0.628 22.015 -0.0866 -1.5153 -1.4678 +29324TIP3 OH243363 2.986 11.113 0.070 -0.0351 0.3376 0.0840 +29324TIP3 H143364 3.001 11.053 -0.003 2.1763 1.4438 -0.4877 +29324TIP3 H243365 2.901 11.153 0.052 0.0488 -0.1075 -1.3996 +29325TIP3 OH243366 9.380 3.340 2.512 0.3120 -0.6072 0.1394 +29325TIP3 H143367 9.343 3.370 2.429 -0.1845 -0.2818 0.4751 +29325TIP3 H243368 9.471 3.319 2.491 0.4566 0.3664 -0.2830 +29326TIP3 OH243369 5.302 0.164 0.188 0.1940 -0.3749 0.1978 +29326TIP3 H143370 5.276 0.077 0.216 2.0387 -0.7295 1.0108 +29326TIP3 H243371 5.337 0.151 0.099 -2.0062 0.0524 -0.7811 +29327TIP3 OH243372 5.796 3.146 0.038 -0.2339 0.5179 -0.5912 +29327TIP3 H143373 5.767 3.228 0.078 0.0671 -0.4597 1.8413 +29327TIP3 H243374 5.718 3.090 0.039 0.5730 -0.7697 2.2913 +29328TIP3 OH243375 1.330 1.959 21.570 0.5429 0.2844 -0.8282 +29328TIP3 H143376 1.394 2.000 21.511 0.1252 1.0655 -0.7446 +29328TIP3 H243377 1.259 1.931 21.511 0.3346 0.6570 -0.7575 +29329TIP3 OH243378 2.647 8.781 20.256 0.1132 -0.0054 -0.0905 +29329TIP3 H143379 2.726 8.791 20.203 -0.5430 2.6246 -0.7445 +29329TIP3 H243380 2.660 8.841 20.329 -0.7758 -0.4552 0.4539 +29330TIP3 OH243381 4.908 2.422 0.749 0.6342 -0.8519 -0.3325 +29330TIP3 H143382 4.991 2.377 0.743 -0.4892 -3.1943 0.6141 +29330TIP3 H243383 4.843 2.353 0.762 -1.4523 0.8837 -0.7873 +29331TIP3 OH243384 1.299 5.201 21.742 -0.3690 0.0557 0.0402 +29331TIP3 H143385 1.228 5.259 21.769 -0.2601 0.6778 -0.9848 +29331TIP3 H243386 1.378 5.256 21.746 -0.5135 0.5854 -2.7495 +29332TIP3 OH243387 7.510 2.028 2.319 -0.1765 0.1847 -0.1429 +29332TIP3 H143388 7.501 1.936 2.346 0.3364 0.2909 0.4271 +29332TIP3 H243389 7.479 2.078 2.395 0.3000 0.4809 -0.1357 +29333TIP3 OH243390 7.297 1.840 21.360 0.2615 -0.2854 -0.1067 +29333TIP3 H143391 7.253 1.761 21.328 -1.5785 0.7497 -0.2654 +29333TIP3 H243392 7.232 1.883 21.416 1.0230 1.3491 -0.4014 +29334TIP3 OH243393 8.461 4.921 0.565 -0.2384 -0.2460 -0.2084 +29334TIP3 H143394 8.520 4.846 0.569 0.0362 0.0268 1.0239 +29334TIP3 H243395 8.517 4.995 0.544 -0.2604 -0.1204 0.1685 +29335TIP3 OH243396 1.379 3.254 21.918 -0.3051 -0.5025 -0.3201 +29335TIP3 H143397 1.356 3.226 22.007 -0.9863 -1.3183 -0.7369 +29335TIP3 H243398 1.474 3.262 21.919 -0.3386 0.0137 0.6249 +29336TIP3 OH243399 5.893 3.811 21.309 -0.1598 -0.8309 0.3027 +29336TIP3 H143400 5.807 3.837 21.275 -1.0502 -0.6834 2.5133 +29336TIP3 H243401 5.881 3.721 21.339 -0.2845 -0.0573 2.7880 +29337TIP3 OH243402 8.188 10.818 19.699 0.3659 -0.0697 -0.4498 +29337TIP3 H143403 8.245 10.742 19.710 0.9997 0.3766 -0.6424 +29337TIP3 H243404 8.202 10.847 19.609 -0.8122 -0.4654 -0.7847 +29338TIP3 OH243405 6.137 8.907 20.559 -0.2643 0.0643 0.4392 +29338TIP3 H143406 6.143 8.956 20.641 -1.6899 1.1102 -0.0364 +29338TIP3 H243407 6.196 8.833 20.570 1.5507 1.5984 1.3979 +29339TIP3 OH243408 6.038 8.596 0.375 0.1664 0.8274 0.1633 +29339TIP3 H143409 6.064 8.557 0.458 0.7155 0.6314 -0.0994 +29339TIP3 H243410 6.071 8.536 0.308 0.0756 1.1881 -0.2122 +29340TIP3 OH243411 10.768 4.416 1.899 -0.0865 0.8113 -1.1208 +29340TIP3 H143412 10.857 4.427 1.933 -0.8687 -0.6052 1.7150 +29340TIP3 H243413 10.728 4.503 1.907 -0.0655 0.6636 1.3215 +29341TIP3 OH243414 11.008 4.967 1.765 0.1338 0.0070 -0.1224 +29341TIP3 H143415 11.079 4.975 1.702 -0.1134 -2.5662 -0.8523 +29341TIP3 H243416 10.952 5.043 1.749 2.0528 1.4592 -0.3130 +29342TIP3 OH243417 10.769 2.007 1.270 -0.1133 -0.2022 -0.1095 +29342TIP3 H143418 10.707 2.041 1.205 0.8212 0.1560 -0.8450 +29342TIP3 H243419 10.798 2.085 1.317 1.4653 -0.0198 -1.2938 +29343TIP3 OH243420 5.429 8.523 4.026 0.0505 0.9085 0.4776 +29343TIP3 H143421 5.352 8.579 4.035 -0.0822 0.8150 -0.0471 +29343TIP3 H243422 5.501 8.583 4.005 0.0440 0.9529 0.5840 +29344TIP3 OH243423 3.407 10.196 0.797 0.2799 0.1364 0.7593 +29344TIP3 H143424 3.443 10.150 0.721 -2.2627 0.4673 -0.7614 +29344TIP3 H243425 3.438 10.286 0.787 1.8893 -0.2989 1.4840 +29345TIP3 OH243426 9.207 11.340 2.820 -0.4313 -0.5059 -0.3007 +29345TIP3 H143427 9.234 11.431 2.809 -1.1400 -0.2114 0.2879 +29345TIP3 H243428 9.242 11.295 2.744 0.0385 0.2328 -0.5335 +29346TIP3 OH243429 9.921 5.139 1.597 -0.2780 0.3980 -0.6282 +29346TIP3 H143430 9.956 5.182 1.519 0.0156 2.6505 0.6702 +29346TIP3 H243431 9.850 5.083 1.564 -0.1542 1.2679 -2.4918 +29347TIP3 OH243432 10.046 4.977 20.422 0.3883 0.4555 0.3542 +29347TIP3 H143433 10.052 5.072 20.415 -0.8358 0.5820 0.7402 +29347TIP3 H243434 10.013 4.961 20.510 1.6144 -0.3926 0.6789 +29348TIP3 OH243435 6.881 7.327 22.329 0.3066 -0.2689 0.2580 +29348TIP3 H143436 6.882 7.348 22.236 -0.6024 -2.6336 -0.3447 +29348TIP3 H243437 6.834 7.244 22.335 -0.4492 0.2428 2.9286 +29349TIP3 OH243438 7.597 2.537 21.096 0.3025 -0.0833 0.5278 +29349TIP3 H143439 7.638 2.592 21.163 0.2314 -0.2662 0.7237 +29349TIP3 H243440 7.506 2.528 21.124 -0.4001 1.9141 -0.9249 +29350TIP3 OH243441 10.015 8.964 3.575 1.0904 0.1708 -0.2112 +29350TIP3 H143442 9.937 8.924 3.612 0.4831 1.0081 -0.5710 +29350TIP3 H243443 10.066 8.992 3.651 -0.7424 3.0541 0.1203 +29351TIP3 OH243444 6.297 7.871 1.855 -0.4200 0.2640 -0.1193 +29351TIP3 H143445 6.209 7.863 1.819 -1.2310 0.6786 1.6644 +29351TIP3 H243446 6.326 7.959 1.830 -1.2176 0.7766 0.7030 +29352TIP3 OH243447 7.883 5.966 22.205 0.4761 0.9429 -0.2377 +29352TIP3 H143448 7.942 5.891 22.201 -0.5909 0.1042 -0.7633 +29352TIP3 H243449 7.888 5.995 22.296 -0.7794 -1.1853 0.5736 +29353TIP3 OH243450 3.347 6.061 0.233 0.2101 -0.5326 -0.5239 +29353TIP3 H143451 3.358 6.007 0.311 -1.7993 -0.0684 0.1481 +29353TIP3 H243452 3.325 5.999 0.164 -0.3538 -0.7477 -0.1603 +29354TIP3 OH243453 0.635 9.089 1.494 0.1456 -0.1504 -0.0969 +29354TIP3 H143454 0.706 9.128 1.544 0.2170 -1.1992 0.6588 +29354TIP3 H243455 0.679 9.026 1.436 0.0528 0.9616 -1.4291 +29355TIP3 OH243456 2.061 4.516 1.103 -0.2569 0.2681 0.3191 +29355TIP3 H143457 2.091 4.440 1.153 -0.7567 0.6369 1.1987 +29355TIP3 H243458 1.978 4.540 1.144 -1.0610 0.1384 -1.1697 +29356TIP3 OH243459 2.736 6.156 4.118 -0.6370 -0.2049 0.3826 +29356TIP3 H143460 2.830 6.137 4.123 0.6053 4.1773 -1.1617 +29356TIP3 H243461 2.714 6.144 4.026 -0.9388 0.9605 0.2872 +29357TIP3 OH243462 5.452 9.208 2.391 -0.1348 0.0454 0.1544 +29357TIP3 H143463 5.477 9.133 2.446 0.5113 -0.2019 -0.4639 +29357TIP3 H243464 5.465 9.177 2.301 -1.2037 0.4368 -0.1563 +29358TIP3 OH243465 0.632 3.684 2.459 -0.0512 0.1208 0.6063 +29358TIP3 H143466 0.650 3.665 2.551 -1.8091 -0.0824 0.9547 +29358TIP3 H243467 0.718 3.688 2.418 0.7751 0.1913 2.2462 +29359TIP3 OH243468 10.257 4.282 2.315 -0.1375 0.1156 0.2873 +29359TIP3 H143469 10.298 4.221 2.376 0.5400 -0.8225 -1.0411 +29359TIP3 H243470 10.325 4.301 2.250 -0.6137 1.6159 0.1852 +29360TIP3 OH243471 6.819 8.617 22.668 -0.4884 0.7674 -0.9198 +29360TIP3 H143472 6.819 8.525 22.694 -0.8954 1.0391 0.0651 +29360TIP3 H243473 6.740 8.627 22.615 0.4413 0.1698 -2.5002 +29361TIP3 OH243474 10.820 0.963 1.858 -0.0395 0.5117 -0.2082 +29361TIP3 H143475 10.900 1.014 1.873 0.7504 -0.8274 0.2983 +29361TIP3 H243476 10.749 1.020 1.887 0.7481 1.6240 -0.4113 +29362TIP3 OH243477 8.809 4.485 22.779 -0.5165 -0.2192 0.3504 +29362TIP3 H143478 8.788 4.574 22.750 -2.1141 -0.2023 1.4040 +29362TIP3 H243479 8.832 4.495 22.871 1.4850 -0.6551 -0.0663 +29363TIP3 OH243480 0.532 10.063 0.313 0.1580 0.1635 0.7522 +29363TIP3 H143481 0.506 10.142 0.362 -1.7687 -0.4401 0.7887 +29363TIP3 H243482 0.475 10.063 0.236 3.6630 1.5501 -2.1276 +29364TIP3 OH243483 4.113 0.739 1.148 -0.4464 -0.2206 0.1535 +29364TIP3 H143484 4.106 0.724 1.243 0.8441 -0.1305 0.2811 +29364TIP3 H243485 4.022 0.745 1.118 -0.8896 -0.9230 1.2743 +29365TIP3 OH243486 7.727 10.413 2.569 0.5757 0.1408 -0.2598 +29365TIP3 H143487 7.694 10.464 2.643 1.7452 -1.0096 1.1182 +29365TIP3 H243488 7.651 10.401 2.512 -0.0307 2.2393 0.0137 +29366TIP3 OH243489 11.611 11.222 23.272 -0.0931 0.0844 0.3522 +29366TIP3 H143490 11.701 11.199 23.296 -0.4071 -2.1146 -0.4053 +29366TIP3 H243491 11.619 11.265 23.187 0.2058 -0.6306 0.0125 +29367TIP3 OH243492 11.315 10.855 22.948 0.3624 0.1949 0.1357 +29367TIP3 H143493 11.373 10.914 22.995 -0.4638 0.6121 0.6556 +29367TIP3 H243494 11.228 10.872 22.985 -0.0747 -0.4985 -0.5397 +29368TIP3 OH243495 5.932 0.846 22.619 0.0914 0.1983 -0.3827 +29368TIP3 H143496 5.888 0.776 22.668 2.2215 0.1621 1.6460 +29368TIP3 H243497 5.975 0.801 22.547 -1.0273 -0.1159 -0.8796 +29369TIP3 OH243498 11.613 2.219 2.195 0.4425 0.7624 0.1059 +29369TIP3 H143499 11.555 2.143 2.189 -2.0539 2.6195 -1.8266 +29369TIP3 H243500 11.619 2.238 2.289 -0.1552 -0.8753 0.4987 +29370TIP3 OH243501 8.285 7.290 19.785 -0.4663 -0.3463 0.1796 +29370TIP3 H143502 8.343 7.364 19.771 0.5391 -1.1995 -0.3281 +29370TIP3 H243503 8.290 7.240 19.703 0.2903 -1.9177 1.1452 +29371TIP3 OH243504 10.633 5.982 20.487 -0.6735 -0.2173 0.4874 +29371TIP3 H143505 10.706 5.920 20.487 0.0145 0.5142 -1.7812 +29371TIP3 H243506 10.628 6.013 20.397 -0.2911 3.8077 1.6780 +29372TIP3 OH243507 5.929 10.213 23.294 0.1172 0.0262 -0.1734 +29372TIP3 H143508 5.912 10.307 23.299 -0.8177 -0.1216 -0.4742 +29372TIP3 H243509 6.011 10.201 23.343 0.9995 1.1925 -1.2815 +29373TIP3 OH243510 1.696 3.473 19.889 -0.0949 0.0046 0.0337 +29373TIP3 H143511 1.693 3.439 19.799 1.5301 -1.1456 0.3719 +29373TIP3 H243512 1.789 3.474 19.912 -0.3408 1.9281 1.1275 +29374TIP3 OH243513 1.659 7.589 21.036 -0.1102 -0.3671 0.2005 +29374TIP3 H143514 1.744 7.565 20.998 -0.1825 -0.9429 0.3928 +29374TIP3 H243515 1.622 7.506 21.065 -0.0334 0.0484 1.5763 +29375TIP3 OH243516 11.605 7.150 3.011 0.1693 0.4314 -0.0567 +29375TIP3 H143517 11.541 7.174 2.943 -0.3818 1.4230 0.7821 +29375TIP3 H243518 11.680 7.207 2.994 0.3852 0.0573 -0.3634 +29376TIP3 OH243519 0.530 9.434 1.494 0.3353 0.4200 -0.1162 +29376TIP3 H143520 0.535 9.402 1.404 -0.4571 0.0295 -0.0305 +29376TIP3 H243521 0.621 9.445 1.521 0.5922 -0.2084 -0.6987 +29377TIP3 OH243522 6.400 3.840 20.592 0.4013 -0.1372 -0.4387 +29377TIP3 H143523 6.377 3.898 20.520 -2.3865 0.7664 1.0184 +29377TIP3 H243524 6.434 3.761 20.550 -1.5961 0.1473 -2.7996 +29378TIP3 OH243525 0.499 11.252 20.134 0.6111 0.4692 -0.4826 +29378TIP3 H143526 0.444 11.182 20.169 0.3361 0.5043 -0.8364 +29378TIP3 H243527 0.589 11.222 20.146 0.5060 0.2816 -0.1645 +29379TIP3 OH243528 7.197 3.876 1.652 -0.1983 0.1071 0.7460 +29379TIP3 H143529 7.117 3.873 1.600 -0.5736 0.6372 1.2744 +29379TIP3 H243530 7.244 3.795 1.630 0.5854 1.1995 -1.8560 +29380TIP3 OH243531 5.425 5.610 22.755 0.0962 -0.5285 -0.4088 +29380TIP3 H143532 5.463 5.560 22.827 0.0533 -0.6766 -0.4875 +29380TIP3 H243533 5.494 5.671 22.728 -1.0427 2.1378 2.1687 +29381TIP3 OH243534 5.783 1.344 21.016 0.0855 0.0098 0.4939 +29381TIP3 H143535 5.725 1.318 20.944 0.5891 0.0719 0.0561 +29381TIP3 H243536 5.746 1.427 21.047 0.7696 0.8203 -0.7644 +29382TIP3 OH243537 2.532 1.432 20.044 -0.2361 -0.2196 0.1081 +29382TIP3 H143538 2.586 1.411 20.120 -2.2221 1.1955 2.0387 +29382TIP3 H243539 2.564 1.518 20.015 -0.2745 -0.1911 0.1482 +29383TIP3 OH243540 10.041 9.310 22.039 -0.2156 0.3398 0.5166 +29383TIP3 H143541 10.075 9.241 22.097 -0.4039 -0.6600 -0.5318 +29383TIP3 H243542 9.978 9.265 21.983 -0.0512 1.2923 -0.4619 +29384TIP3 OH243543 7.559 3.886 1.297 -0.0895 0.5415 0.2835 +29384TIP3 H143544 7.531 3.950 1.231 -1.0373 -2.2304 -2.2121 +29384TIP3 H243545 7.652 3.904 1.310 -0.1604 1.9245 -0.8964 +29385TIP3 OH243546 7.651 11.385 2.802 -0.4941 0.0248 0.1472 +29385TIP3 H143547 7.702 11.404 2.881 -1.4195 0.9989 0.5387 +29385TIP3 H243548 7.704 11.420 2.731 1.8697 -3.5955 -0.1186 +29386TIP3 OH243549 6.295 7.591 2.825 0.4680 0.0106 -1.0309 +29386TIP3 H143550 6.224 7.653 2.840 -0.3571 -1.4641 1.7768 +29386TIP3 H243551 6.365 7.619 2.884 1.0022 -0.4041 -1.4476 +29387TIP3 OH243552 8.968 8.510 23.291 0.2298 -0.3645 -0.6702 +29387TIP3 H143553 9.024 8.570 23.242 3.4887 -1.7204 1.0805 +29387TIP3 H243554 8.929 8.453 23.225 0.8131 0.6828 -1.9712 +29388TIP3 OH243555 10.140 9.132 19.981 0.1497 -0.6718 0.1941 +29388TIP3 H143556 10.149 9.181 19.899 1.2744 -0.0621 0.6597 +29388TIP3 H243557 10.047 9.110 19.986 -0.2858 0.9386 -0.3111 +29389TIP3 OH243558 9.575 1.679 22.291 0.1977 0.7330 0.3225 +29389TIP3 H143559 9.594 1.738 22.218 0.1172 0.0352 -0.2745 +29389TIP3 H243560 9.659 1.665 22.334 0.2404 1.1617 0.3822 +29390TIP3 OH243561 6.338 3.434 2.612 0.0439 -0.1428 0.0935 +29390TIP3 H143562 6.345 3.471 2.700 -0.3273 2.3854 -0.8716 +29390TIP3 H243563 6.329 3.340 2.627 0.7478 0.1255 2.7104 +29391TIP3 OH243564 8.931 3.920 19.648 -0.0839 0.1267 0.5009 +29391TIP3 H143565 8.982 3.931 19.567 -1.8966 0.0042 -0.7258 +29391TIP3 H243566 8.904 4.009 19.671 0.0015 0.1066 0.6759 +29392TIP3 OH243567 1.272 1.432 22.117 -0.5544 -0.3164 -0.3937 +29392TIP3 H143568 1.227 1.348 22.118 -0.1168 -0.7168 -3.5516 +29392TIP3 H243569 1.205 1.496 22.095 -0.1799 -0.5016 -2.2116 +29393TIP3 OH243570 10.122 1.157 23.574 -0.3404 -0.4365 -0.6577 +29393TIP3 H143571 10.213 1.130 23.580 0.5611 2.2096 -1.0054 +29393TIP3 H243572 10.104 1.161 23.480 -1.9533 -4.0570 -0.6608 +29394TIP3 OH243573 4.588 7.950 20.031 0.2921 -1.2013 0.1130 +29394TIP3 H143574 4.671 7.958 20.077 -1.1594 1.9405 2.5442 +29394TIP3 H243575 4.530 7.907 20.093 -0.7241 -0.3870 -0.2386 +29395TIP3 OH243576 10.584 10.435 20.074 0.4811 -0.2272 0.0914 +29395TIP3 H143577 10.647 10.409 20.006 1.5480 1.4922 0.3729 +29395TIP3 H243578 10.636 10.483 20.138 -0.7208 -0.8071 1.5741 +29396TIP3 OH243579 0.965 3.523 21.375 -0.0940 -0.1497 1.0765 +29396TIP3 H143580 0.893 3.574 21.337 -0.8546 -0.9920 1.3407 +29396TIP3 H243581 1.033 3.587 21.393 -0.5281 0.5733 0.2187 +29397TIP3 OH243582 3.712 2.452 22.705 0.0335 0.3231 -0.9636 +29397TIP3 H143583 3.766 2.374 22.715 1.4798 1.4964 1.1196 +29397TIP3 H243584 3.633 2.433 22.756 -0.3725 -0.3596 -1.8106 +29398TIP3 OH243585 9.078 6.873 2.859 0.0547 0.0881 -0.4121 +29398TIP3 H143586 8.992 6.863 2.900 -0.5834 0.2838 -1.6514 +29398TIP3 H243587 9.132 6.806 2.899 -0.5718 0.2028 0.6517 +29399TIP3 OH243588 5.462 5.409 19.816 -0.6677 -0.2708 0.7080 +29399TIP3 H143589 5.548 5.442 19.788 -0.8595 -1.6898 -1.8105 +29399TIP3 H243590 5.478 5.318 19.841 -1.3259 -0.3439 0.8768 +29400TIP3 OH243591 0.863 9.904 21.827 0.0759 0.3714 -0.4257 +29400TIP3 H143592 0.818 9.820 21.833 -1.3117 1.0576 -0.7712 +29400TIP3 H243593 0.944 9.885 21.780 0.9667 -1.1871 1.5637 +29401TIP3 OH243594 4.438 5.019 1.766 0.1081 0.1856 -0.3565 +29401TIP3 H143595 4.481 4.976 1.840 0.6220 0.9563 -0.1891 +29401TIP3 H243596 4.458 4.964 1.691 0.7858 0.1435 -0.1516 +29402TIP3 OH243597 4.396 9.791 1.250 -0.1525 0.1852 0.2797 +29402TIP3 H143598 4.341 9.816 1.324 -0.7233 0.7061 -0.3122 +29402TIP3 H243599 4.472 9.748 1.290 0.0254 1.3287 1.2235 +29403TIP3 OH243600 5.113 10.573 2.364 -0.3083 0.7251 -0.5389 +29403TIP3 H143601 5.096 10.534 2.278 -1.6189 1.0462 -0.4502 +29403TIP3 H243602 5.120 10.497 2.423 1.5218 0.4587 -1.0473 +29404TIP3 OH243603 0.371 2.677 20.528 -0.7182 0.9141 1.0228 +29404TIP3 H143604 0.348 2.629 20.608 0.5029 -0.2063 0.7281 +29404TIP3 H243605 0.459 2.711 20.545 -0.2398 0.2499 -0.0004 +29405TIP3 OH243606 1.723 2.968 2.905 -0.2720 0.2058 0.5996 +29405TIP3 H143607 1.655 2.933 2.962 0.5430 -0.3029 1.2682 +29405TIP3 H243608 1.734 2.902 2.837 -0.4727 0.3141 0.4583 +29406TIP3 OH243609 0.972 5.074 23.312 0.1900 0.0358 -0.3118 +29406TIP3 H143610 0.879 5.057 23.294 -0.2541 0.9478 0.9041 +29406TIP3 H243611 0.984 5.166 23.286 0.1123 0.6572 1.6816 +29407TIP3 OH243612 4.319 8.945 1.279 0.0075 0.2618 0.0730 +29407TIP3 H143613 4.258 9.007 1.318 -0.7402 -0.1942 -0.3490 +29407TIP3 H243614 4.283 8.927 1.192 0.5278 -0.3045 -0.0335 +29408TIP3 OH243615 7.725 10.723 22.993 -0.1078 0.3948 0.1012 +29408TIP3 H143616 7.725 10.650 22.931 1.3780 0.0820 0.4245 +29408TIP3 H243617 7.728 10.801 22.937 -2.7701 0.3022 -0.2678 +29409TIP3 OH243618 10.207 10.907 21.686 0.0735 -0.4289 -0.3937 +29409TIP3 H143619 10.116 10.885 21.667 0.2593 -0.8121 -0.8675 +29409TIP3 H243620 10.203 10.962 21.764 -0.4436 -1.9532 0.7182 +29410TIP3 OH243621 10.092 8.065 4.171 0.2262 -0.1232 0.1239 +29410TIP3 H143622 10.032 8.124 4.124 -1.1603 -0.8210 0.9465 +29410TIP3 H243623 10.060 8.067 4.262 0.3968 -1.8117 0.2514 +29411TIP3 OH243624 0.735 0.229 2.691 0.3142 -0.0512 -1.0196 +29411TIP3 H143625 0.691 0.238 2.776 0.1429 0.2881 -1.1442 +29411TIP3 H243626 0.814 0.178 2.711 0.1060 -0.2621 -0.7143 +29412TIP3 OH243627 9.470 5.753 22.204 0.6994 -0.0109 0.1338 +29412TIP3 H143628 9.410 5.740 22.130 2.4632 -1.4477 -1.1363 +29412TIP3 H243629 9.418 5.801 22.269 -1.2277 0.4205 -1.6188 +29413TIP3 OH243630 10.204 5.396 21.164 -0.3023 -0.0071 0.0539 +29413TIP3 H143631 10.161 5.364 21.243 -0.8874 1.1187 0.2232 +29413TIP3 H243632 10.209 5.320 21.106 0.9090 -1.0425 1.4848 +29414TIP3 OH243633 1.868 7.590 2.071 -0.7286 -0.5769 0.1239 +29414TIP3 H143634 1.801 7.608 2.138 0.4381 0.7510 1.0022 +29414TIP3 H243635 1.860 7.663 2.010 1.4227 0.9617 1.5355 +29415TIP3 OH243636 7.964 3.115 20.559 -0.0366 0.1585 0.1350 +29415TIP3 H143637 7.971 3.209 20.542 -0.0698 0.1863 0.2716 +29415TIP3 H243638 7.936 3.109 20.650 -2.2209 0.0756 -0.4806 +29416TIP3 OH243639 5.698 4.315 5.625 -0.0177 0.3175 0.1114 +29416TIP3 H143640 5.771 4.259 5.597 -0.3525 0.6531 -1.5206 +29416TIP3 H243641 5.676 4.367 5.548 -2.6764 -0.4806 0.2335 +29417TIP3 OH243642 6.662 6.439 22.734 0.2424 0.4052 0.1779 +29417TIP3 H143643 6.649 6.397 22.649 -1.6702 1.2320 0.0078 +29417TIP3 H243644 6.687 6.529 22.712 1.4056 0.1746 0.5176 +29418TIP3 OH243645 3.096 9.069 3.442 0.1959 0.0622 0.1491 +29418TIP3 H143646 3.039 9.061 3.366 1.0918 -0.3448 -0.5070 +29418TIP3 H243647 3.105 9.164 3.455 0.0582 0.1385 -0.2807 +29419TIP3 OH243648 9.247 5.438 21.842 -0.1064 -0.5150 -0.2475 +29419TIP3 H143649 9.283 5.495 21.911 -0.0578 -0.8054 -0.0310 +29419TIP3 H243650 9.172 5.396 21.883 0.0646 -0.8694 -0.2927 +29420TIP3 OH243651 5.714 9.934 23.327 0.5582 0.3690 -0.1034 +29420TIP3 H143652 5.648 9.919 23.395 -0.1728 0.3500 -0.7926 +29420TIP3 H243653 5.751 9.847 23.311 2.2827 0.6910 1.7569 +29421TIP3 OH243654 10.582 4.878 20.263 0.1511 0.0878 0.2064 +29421TIP3 H143655 10.577 4.782 20.260 -0.9356 0.1226 0.2689 +29421TIP3 H243656 10.607 4.904 20.174 -1.7534 -0.1767 -0.4500 +29422TIP3 OH243657 6.806 9.424 20.537 -0.7055 0.8632 -0.0295 +29422TIP3 H143658 6.823 9.330 20.543 -0.4735 0.8735 -0.4287 +29422TIP3 H243659 6.717 9.430 20.504 -0.7603 0.7813 0.1056 +29423TIP3 OH243660 2.444 0.434 1.965 0.0310 0.1650 0.1695 +29423TIP3 H143661 2.511 0.385 2.011 -0.1954 0.2884 0.6305 +29423TIP3 H243662 2.484 0.520 1.948 1.4814 -0.9626 -3.0605 +29424TIP3 OH243663 3.992 4.946 3.203 -0.2004 -0.4016 -0.1344 +29424TIP3 H143664 3.964 5.038 3.206 2.5698 0.5011 0.8457 +29424TIP3 H243665 4.004 4.928 3.110 -1.1502 0.0607 -0.3661 +29425TIP3 OH243666 11.327 11.689 20.967 -0.1893 0.8753 -0.3995 +29425TIP3 H143667 11.253 11.636 20.939 0.6925 -0.4669 -0.2410 +29425TIP3 H243668 11.308 11.710 21.059 0.1434 -0.4324 -0.0117 +29426TIP3 OH243669 5.382 6.015 0.056 -0.2462 0.5898 -0.1969 +29426TIP3 H143670 5.447 5.946 0.041 0.9339 1.2425 1.6138 +29426TIP3 H243671 5.394 6.075 -0.018 -0.7423 -0.6970 -1.3626 +29427TIP3 OH243672 5.640 7.133 22.667 -0.0022 -1.0207 0.1012 +29427TIP3 H143673 5.661 7.174 22.752 0.7317 0.3019 -0.6780 +29427TIP3 H243674 5.722 7.092 22.640 -0.1637 -1.2187 -0.0875 +29428TIP3 OH243675 1.388 10.469 22.418 -0.7398 0.0089 -0.2383 +29428TIP3 H143676 1.327 10.518 22.473 -0.1452 1.9491 -1.2518 +29428TIP3 H243677 1.369 10.496 22.329 1.5446 0.6551 -0.5991 +29429TIP3 OH243678 8.671 7.383 1.343 -0.2643 1.0101 0.0998 +29429TIP3 H143679 8.633 7.361 1.258 -0.7586 -0.9349 0.7759 +29429TIP3 H243680 8.596 7.396 1.400 0.0647 0.1395 0.7455 +29430TIP3 OH243681 5.317 2.338 23.457 -0.5611 0.1159 -0.0441 +29430TIP3 H143682 5.350 2.256 23.421 0.6886 -0.4021 2.0839 +29430TIP3 H243683 5.328 2.401 23.387 -1.4380 -1.4677 -1.6945 +29431TIP3 OH243684 0.300 2.332 19.635 0.0897 0.2479 -0.1381 +29431TIP3 H143685 0.268 2.394 19.570 -1.0782 -0.5532 -0.3646 +29431TIP3 H243686 0.326 2.386 19.709 -0.7671 1.0325 -0.3854 +29432TIP3 OH243687 5.600 1.017 1.103 0.7921 0.6310 0.0658 +29432TIP3 H143688 5.575 0.929 1.128 1.9706 0.1803 -0.2830 +29432TIP3 H243689 5.560 1.073 1.170 -0.1766 -0.1241 0.1471 +29433TIP3 OH243690 9.959 5.097 3.961 0.0473 0.4766 0.3287 +29433TIP3 H143691 9.867 5.116 3.944 -0.0939 0.5409 1.1551 +29433TIP3 H243692 10.003 5.182 3.959 -0.0745 0.5547 0.9211 +29434TIP3 OH243693 4.345 5.629 0.559 -0.0437 0.3228 -0.2338 +29434TIP3 H143694 4.294 5.690 0.612 -0.8618 1.3952 -2.1403 +29434TIP3 H243695 4.418 5.604 0.614 -0.5123 1.8617 1.1589 +29435TIP3 OH243696 3.939 2.182 20.992 -0.5687 -0.8923 0.2530 +29435TIP3 H143697 3.944 2.088 20.973 2.1831 -0.8578 0.3137 +29435TIP3 H243698 3.963 2.224 20.909 0.6996 -0.3742 0.8561 +29436TIP3 OH243699 1.018 7.109 1.786 -0.5081 0.4232 0.4827 +29436TIP3 H143700 1.105 7.075 1.805 -0.7691 -0.1128 0.7365 +29436TIP3 H243701 0.984 7.137 1.871 -1.1897 -0.8173 0.6332 +29437TIP3 OH243702 11.415 9.282 21.729 0.2290 -0.0032 0.1800 +29437TIP3 H143703 11.480 9.215 21.708 -0.0222 0.2748 -1.6071 +29437TIP3 H243704 11.333 9.249 21.692 -0.5252 0.0003 1.7545 +29438TIP3 OH243705 2.931 1.756 2.826 -0.0155 -0.3596 0.1205 +29438TIP3 H143706 2.869 1.817 2.785 -1.7883 0.1755 3.2782 +29438TIP3 H243707 2.878 1.681 2.851 1.2579 -1.2513 0.2479 +29439TIP3 OH243708 4.356 5.147 20.128 0.4068 0.3422 0.2848 +29439TIP3 H143709 4.379 5.119 20.216 -1.3663 2.5405 1.5627 +29439TIP3 H243710 4.373 5.241 20.128 -0.8287 0.6017 -1.3083 +29440TIP3 OH243711 0.651 4.586 18.934 0.2691 0.2308 -0.6725 +29440TIP3 H143712 0.561 4.556 18.919 0.4597 -0.8127 0.1243 +29440TIP3 H243713 0.641 4.667 18.984 -0.2371 -1.0372 1.3815 +29441TIP3 OH243714 1.635 1.565 21.242 0.2372 0.7067 -0.0565 +29441TIP3 H143715 1.615 1.641 21.297 -0.3570 1.1642 -0.8744 +29441TIP3 H243716 1.656 1.495 21.304 0.5559 1.4705 0.7158 +29442TIP3 OH243717 8.789 5.771 19.996 0.4095 0.1508 0.0591 +29442TIP3 H143718 8.834 5.765 19.912 -1.1519 -1.9530 -0.7093 +29442TIP3 H243719 8.794 5.683 20.033 -0.8630 0.4866 1.1045 +29443TIP3 OH243720 1.313 9.763 3.318 0.3433 0.1625 -0.8741 +29443TIP3 H143721 1.341 9.676 3.346 -1.0200 -0.2277 -0.6710 +29443TIP3 H243722 1.341 9.769 3.227 1.0384 -0.2195 -0.6913 +29444TIP3 OH243723 5.024 2.341 20.937 0.1814 0.1151 -0.6958 +29444TIP3 H143724 5.119 2.348 20.927 0.4096 1.8676 1.7896 +29444TIP3 H243725 5.012 2.288 21.016 -0.8374 0.8719 -0.3145 +29445TIP3 OH243726 9.738 3.768 23.481 0.3770 -0.0934 0.6122 +29445TIP3 H143727 9.754 3.748 23.389 -0.7342 0.2146 0.3370 +29445TIP3 H243728 9.673 3.838 23.480 -0.3672 -0.7272 1.6220 +29446TIP3 OH243729 4.984 8.920 21.488 -0.4475 -0.1267 0.2755 +29446TIP3 H143730 5.050 8.852 21.484 0.0077 -0.0175 3.3089 +29446TIP3 H243731 4.929 8.896 21.564 -1.8358 1.5239 -0.1373 +29447TIP3 OH243732 7.005 4.192 21.582 0.0522 0.0634 0.3801 +29447TIP3 H143733 6.963 4.145 21.510 0.3204 0.7083 -0.2114 +29447TIP3 H243734 6.963 4.158 21.661 0.3408 -1.2740 -0.0118 +29448TIP3 OH243735 3.168 11.670 0.970 0.6041 0.6028 0.2600 +29448TIP3 H143736 3.131 11.652 1.056 0.4022 -0.7420 -0.0857 +29448TIP3 H243737 3.096 11.656 0.909 1.1599 -0.1062 -0.2579 +29449TIP3 OH243738 10.499 6.569 2.672 0.5465 -0.6257 0.5341 +29449TIP3 H143739 10.586 6.597 2.701 0.5011 -0.0562 0.1438 +29449TIP3 H243740 10.509 6.554 2.578 -0.2340 1.3689 0.0873 +29450TIP3 OH243741 1.062 7.153 20.021 0.2780 0.0968 0.1010 +29450TIP3 H143742 1.118 7.187 19.951 2.6987 -4.2274 -0.3832 +29450TIP3 H243743 0.988 7.113 19.975 0.6287 -0.6280 0.1538 +29451TIP3 OH243744 0.256 5.372 2.996 -0.2311 -0.1535 0.0170 +29451TIP3 H143745 0.351 5.371 3.012 -0.0545 -0.0074 -0.9537 +29451TIP3 H243746 0.245 5.435 2.925 -1.2330 0.9505 1.1221 +29452TIP3 OH243747 1.685 9.837 4.043 -0.1727 -0.6250 -0.0735 +29452TIP3 H143748 1.753 9.803 3.985 -0.0893 0.1098 -0.4149 +29452TIP3 H243749 1.713 9.926 4.064 -1.1066 -0.2565 -0.3456 +29453TIP3 OH243750 9.115 5.097 0.071 -0.1146 -0.3929 0.3924 +29453TIP3 H143751 9.147 5.007 0.077 -0.2173 -0.3682 1.7538 +29453TIP3 H243752 9.028 5.089 0.032 0.0306 -0.8436 0.1553 +29454TIP3 OH243753 1.634 3.625 23.225 -0.2784 0.1309 0.2674 +29454TIP3 H143754 1.539 3.632 23.235 -0.0167 2.2197 2.2372 +29454TIP3 H243755 1.665 3.610 23.315 1.2509 -0.8768 -0.4017 +29455TIP3 OH243756 10.326 3.544 21.694 -0.5725 -0.2079 0.0004 +29455TIP3 H143757 10.316 3.457 21.656 1.4355 -0.5874 0.2052 +29455TIP3 H243758 10.310 3.604 21.621 -2.1638 -0.7189 -0.0977 +29456TIP3 OH243759 5.917 1.527 1.730 -0.3008 -0.1500 -0.3271 +29456TIP3 H143760 5.898 1.551 1.640 0.0209 1.5369 0.0169 +29456TIP3 H243761 6.012 1.536 1.738 -0.4878 1.4598 0.6003 +29457TIP3 OH243762 11.449 1.003 19.733 0.3334 -0.6950 -0.0043 +29457TIP3 H143763 11.459 0.924 19.680 0.6342 0.4588 -1.7629 +29457TIP3 H243764 11.528 1.053 19.717 -0.4604 0.5945 -0.0451 +29458TIP3 OH243765 0.246 2.553 0.393 0.0245 0.6381 -0.2057 +29458TIP3 H143766 0.217 2.578 0.481 0.2657 -0.5955 0.2437 +29458TIP3 H243767 0.248 2.457 0.395 -0.3144 0.5763 -1.6726 +29459TIP3 OH243768 5.099 5.779 20.740 -0.4028 -0.9358 0.2641 +29459TIP3 H143769 5.109 5.845 20.671 1.7032 -0.7969 0.6287 +29459TIP3 H243770 5.005 5.772 20.753 -0.7410 1.1261 -0.6276 +29460TIP3 OH243771 1.892 8.708 1.335 -0.3217 0.2431 0.0305 +29460TIP3 H143772 1.892 8.748 1.248 -1.5571 -0.1596 -0.1747 +29460TIP3 H243773 1.981 8.721 1.368 -0.2468 1.7251 -0.6817 +29461TIP3 OH243774 9.517 0.654 22.654 0.2518 -0.1133 -0.4279 +29461TIP3 H143775 9.534 0.701 22.736 0.2013 -2.0456 0.7613 +29461TIP3 H243776 9.602 0.651 22.610 0.1286 1.5742 -0.8285 +29462TIP3 OH243777 2.736 10.916 2.476 0.6118 0.2363 -0.7178 +29462TIP3 H143778 2.745 10.838 2.420 -0.7329 0.0829 -0.7406 +29462TIP3 H243779 2.720 10.988 2.415 -0.2884 0.1658 -0.5649 +29463TIP3 OH243780 8.327 4.825 22.267 0.3114 -0.3213 0.1702 +29463TIP3 H143781 8.311 4.826 22.362 1.1740 1.1229 0.3289 +29463TIP3 H243782 8.419 4.849 22.258 0.5661 -1.5792 -1.0081 +29464TIP3 OH243783 4.387 3.620 1.250 0.3364 -0.4776 0.1282 +29464TIP3 H143784 4.420 3.531 1.245 0.4498 -0.4887 0.9135 +29464TIP3 H243785 4.330 3.629 1.174 -1.7368 -2.0909 1.3776 +29465TIP3 OH243786 11.540 1.464 2.935 -0.1965 0.0539 0.4623 +29465TIP3 H143787 11.461 1.518 2.933 -0.1766 0.1821 2.0173 +29465TIP3 H243788 11.523 1.399 3.004 1.4753 0.8075 1.6501 +29466TIP3 OH243789 10.724 0.464 23.099 -0.0924 0.4496 0.9671 +29466TIP3 H143790 10.684 0.451 23.185 -0.3431 -0.0993 0.7656 +29466TIP3 H243791 10.802 0.409 23.100 -0.2006 0.2933 0.7689 +29467TIP3 OH243792 11.679 2.314 0.781 0.2390 0.3124 -0.1963 +29467TIP3 H143793 11.638 2.236 0.818 2.6007 -1.0933 -0.3191 +29467TIP3 H243794 11.671 2.302 0.686 1.8052 -0.5690 -0.2609 +29468TIP3 OH243795 10.965 5.998 2.101 -0.0075 0.3795 0.0416 +29468TIP3 H143796 10.981 5.982 2.008 1.2734 0.0304 0.3097 +29468TIP3 H243797 10.879 5.957 2.118 -0.4444 0.8169 -1.0673 +29469TIP3 OH243798 9.052 4.385 22.443 -0.3411 -0.1938 0.4371 +29469TIP3 H143799 8.981 4.324 22.424 -1.5294 1.2206 0.0688 +29469TIP3 H243800 9.007 4.470 22.454 1.3821 0.9549 -0.8711 +29470TIP3 OH243801 1.984 0.753 20.848 -0.1755 0.1529 0.1759 +29470TIP3 H143802 2.029 0.809 20.912 0.1497 -0.4969 0.5280 +29470TIP3 H243803 1.894 0.785 20.848 0.0174 0.7092 0.3342 +29471TIP3 OH243804 8.224 11.305 3.172 0.0674 0.0434 0.0032 +29471TIP3 H143805 8.131 11.293 3.189 -0.0446 2.2012 1.2385 +29471TIP3 H243806 8.228 11.345 3.085 0.0068 -1.6566 -0.8285 +29472TIP3 OH243807 3.384 5.684 22.234 -0.1081 -0.2469 -0.6457 +29472TIP3 H143808 3.439 5.741 22.287 -0.0918 -1.5097 0.7500 +29472TIP3 H243809 3.294 5.708 22.258 -0.1099 -2.1122 1.4971 +29473TIP3 OH243810 0.211 6.480 3.582 -0.0245 0.0667 -0.4028 +29473TIP3 H143811 0.235 6.558 3.632 1.7732 -1.6705 1.6485 +29473TIP3 H243812 0.124 6.457 3.614 0.8696 -0.7035 1.7071 +29474TIP3 OH243813 3.583 10.638 21.830 -0.2786 -0.8500 -0.6390 +29474TIP3 H143814 3.496 10.620 21.864 -0.2835 -0.4345 -0.4299 +29474TIP3 H243815 3.632 10.673 21.905 0.1014 -1.1890 -0.7251 +29475TIP3 OH243816 4.288 6.402 19.624 0.6414 -0.3119 0.0624 +29475TIP3 H143817 4.223 6.393 19.554 -1.1246 1.0741 1.4183 +29475TIP3 H243818 4.321 6.313 19.637 -0.1495 -0.8702 -1.4452 +29476TIP3 OH243819 3.850 9.084 1.804 -0.6383 -0.1342 0.4509 +29476TIP3 H143820 3.870 9.147 1.735 -0.3927 1.5370 1.9584 +29476TIP3 H243821 3.757 9.097 1.823 -0.0378 1.7900 2.5607 +29477TIP3 OH243822 4.421 9.715 20.358 -0.1452 0.2816 0.3050 +29477TIP3 H143823 4.371 9.757 20.428 -1.3727 0.2207 -0.4960 +29477TIP3 H243824 4.510 9.706 20.393 0.1644 3.4523 0.5459 +29478TIP3 OH243825 2.708 11.566 20.966 -0.3870 0.3842 -0.1417 +29478TIP3 H143826 2.739 11.505 20.899 0.8041 -0.4915 1.1576 +29478TIP3 H243827 2.786 11.613 20.994 -0.2037 -1.4793 2.8152 +29479TIP3 OH243828 1.588 5.390 22.912 -1.1657 0.5861 0.2310 +29479TIP3 H143829 1.537 5.333 22.969 0.2994 -0.2734 0.7443 +29479TIP3 H243830 1.626 5.331 22.847 -0.5303 1.1471 0.0806 +29480TIP3 OH243831 2.597 8.161 20.409 -0.4855 0.3907 0.3694 +29480TIP3 H143832 2.603 8.117 20.324 -1.8465 1.5088 -0.3331 +29480TIP3 H243833 2.653 8.109 20.466 0.7780 -0.1646 -1.2958 +29481TIP3 OH243834 5.387 4.054 20.732 0.1283 0.3656 0.1600 +29481TIP3 H143835 5.445 3.989 20.771 0.1753 0.1764 -0.2307 +29481TIP3 H243836 5.445 4.127 20.708 0.0069 0.7965 1.0927 +29482TIP3 OH243837 6.014 9.340 0.228 -0.0791 -0.0183 -0.9277 +29482TIP3 H143838 5.961 9.306 0.156 -1.5583 -0.8021 0.4715 +29482TIP3 H243839 5.958 9.332 0.305 1.7109 0.1076 0.4513 +29483TIP3 OH243840 9.141 2.836 2.053 -0.0943 0.1524 -0.0947 +29483TIP3 H143841 9.124 2.756 2.004 -1.2247 1.0414 -1.2416 +29483TIP3 H243842 9.235 2.835 2.070 -0.1494 -1.5728 0.2529 +29484TIP3 OH243843 8.058 6.941 20.095 -0.4609 0.0074 0.5197 +29484TIP3 H143844 8.130 6.878 20.085 0.1009 0.2744 2.5739 +29484TIP3 H243845 8.001 6.902 20.161 -1.5655 0.4094 -0.1616 +29485TIP3 OH243846 1.618 11.265 21.564 0.4199 0.2587 -0.5654 +29485TIP3 H143847 1.627 11.206 21.639 -0.4860 -0.0144 -0.6538 +29485TIP3 H243848 1.530 11.301 21.573 0.7185 1.0820 -0.8897 +29486TIP3 OH243849 6.129 10.278 21.530 0.5068 0.2443 0.4206 +29486TIP3 H143850 6.164 10.196 21.564 -0.7014 -0.4273 0.1127 +29486TIP3 H243851 6.068 10.251 21.462 3.5986 1.5164 -3.2232 +29487TIP3 OH243852 1.175 8.768 0.104 -0.7168 0.2588 0.0686 +29487TIP3 H143853 1.109 8.793 0.169 0.0305 0.6554 0.6934 +29487TIP3 H243854 1.170 8.673 0.101 -1.0702 0.2642 0.3809 +29488TIP3 OH243855 8.314 8.712 20.512 0.0853 -0.6155 -0.2884 +29488TIP3 H143856 8.406 8.699 20.537 0.4081 -0.2726 -1.2462 +29488TIP3 H243857 8.278 8.624 20.505 1.3836 -0.9996 -3.6099 +29489TIP3 OH243858 7.419 2.857 1.533 -0.0731 0.7477 0.7892 +29489TIP3 H143859 7.513 2.859 1.515 -0.0835 -0.8658 0.4834 +29489TIP3 H243860 7.388 2.944 1.508 1.0668 0.7744 -0.6099 +29490TIP3 OH243861 6.747 8.801 3.097 -0.0735 -0.3840 0.4482 +29490TIP3 H143862 6.826 8.853 3.080 1.1076 -1.9296 0.9944 +29490TIP3 H243863 6.677 8.849 3.053 1.2145 0.8835 -0.3021 +29491TIP3 OH243864 2.582 7.427 20.129 0.3324 0.4140 0.3845 +29491TIP3 H143865 2.586 7.337 20.095 -0.2283 0.4285 0.2721 +29491TIP3 H243866 2.490 7.440 20.151 -0.0149 1.6731 -1.5427 +29492TIP3 OH243867 1.843 8.734 19.489 -0.4900 0.0237 -0.0352 +29492TIP3 H143868 1.877 8.714 19.402 0.1091 -2.1462 0.6406 +29492TIP3 H243869 1.759 8.689 19.494 -0.4544 0.0100 0.5552 +29493TIP3 OH243870 8.065 11.381 3.715 -0.3928 -0.3161 0.2312 +29493TIP3 H143871 8.058 11.458 3.771 0.8009 -0.9554 1.3021 +29493TIP3 H243872 8.017 11.313 3.761 -0.4476 -0.5251 -0.1302 +29494TIP3 OH243873 4.139 1.452 2.212 -0.1317 -0.5410 -0.2720 +29494TIP3 H143874 4.141 1.493 2.298 2.3245 -2.6204 0.8025 +29494TIP3 H243875 4.066 1.390 2.216 1.0472 -1.9182 1.0519 +29495TIP3 OH243876 4.844 7.840 3.208 0.2233 0.0492 -1.0915 +29495TIP3 H143877 4.835 7.905 3.138 -1.8360 -0.2545 -1.1565 +29495TIP3 H243878 4.893 7.768 3.167 1.8719 1.1937 -1.2318 +29496TIP3 OH243879 0.882 1.163 0.926 -0.4778 0.1663 0.5459 +29496TIP3 H143880 0.914 1.241 0.971 -2.4024 1.4934 -0.2797 +29496TIP3 H243881 0.789 1.159 0.947 -0.8436 -0.7420 -1.0726 +29497TIP3 OH243882 5.180 5.344 0.535 0.1638 -0.3821 0.2666 +29497TIP3 H143883 5.164 5.318 0.444 0.2249 0.8728 -0.1114 +29497TIP3 H243884 5.275 5.346 0.542 0.1627 0.4130 0.0914 +29498TIP3 OH243885 6.918 2.029 20.990 0.7780 -0.6653 0.2190 +29498TIP3 H143886 7.008 2.009 20.966 0.6847 -1.2774 0.3716 +29498TIP3 H243887 6.891 1.956 21.046 0.3093 -0.3020 0.4775 +29499TIP3 OH243888 2.312 6.686 19.779 0.0461 -0.2686 -0.5111 +29499TIP3 H143889 2.370 6.752 19.817 -1.5988 1.3921 -0.6854 +29499TIP3 H243890 2.244 6.673 19.845 -0.3989 -0.7401 -1.0574 +29500TIP3 OH243891 4.345 0.882 22.164 0.2092 0.3810 0.0124 +29500TIP3 H143892 4.275 0.818 22.175 0.0416 0.6013 0.2392 +29500TIP3 H243893 4.346 0.900 22.070 0.4479 -0.1636 -0.0952 +29501TIP3 OH243894 1.819 5.384 1.644 0.4026 0.0315 -0.5708 +29501TIP3 H143895 1.795 5.304 1.596 -0.0323 0.2557 -0.7306 +29501TIP3 H243896 1.755 5.390 1.715 0.9240 -0.1882 -0.0744 +29502TIP3 OH243897 10.112 6.689 21.779 0.5466 0.1755 -0.4301 +29502TIP3 H143898 10.019 6.683 21.756 0.2379 0.0684 0.7602 +29502TIP3 H243899 10.114 6.747 21.855 1.2441 -1.1574 0.6102 +29503TIP3 OH243900 11.584 9.586 3.608 0.1611 0.6694 0.7138 +29503TIP3 H143901 11.557 9.536 3.685 -1.5750 -0.8890 -0.8130 +29503TIP3 H243902 11.531 9.665 3.611 0.5575 0.9173 1.4318 +29504TIP3 OH243903 9.734 9.281 3.287 0.2889 0.0414 -0.0733 +29504TIP3 H143904 9.711 9.221 3.358 1.0282 -1.3449 -0.9579 +29504TIP3 H243905 9.828 9.268 3.274 0.5103 1.5337 -0.1866 +29505TIP3 OH243906 5.656 1.461 3.671 -0.5977 0.0682 -0.5057 +29505TIP3 H143907 5.640 1.542 3.721 0.4011 -0.2456 0.3612 +29505TIP3 H243908 5.580 1.406 3.691 -0.7974 0.4150 -0.2935 +29506TIP3 OH243909 5.043 5.399 22.909 -0.2193 0.1906 -0.3889 +29506TIP3 H143910 5.124 5.434 22.871 -1.0036 3.3050 0.4943 +29506TIP3 H243911 5.071 5.358 22.991 0.6314 -0.3811 -0.9466 +29507TIP3 OH243912 5.220 4.590 1.120 0.0868 -0.0092 -1.0337 +29507TIP3 H143913 5.289 4.651 1.145 -0.1814 0.8877 -2.3182 +29507TIP3 H243914 5.254 4.504 1.142 -0.3154 0.6368 2.6936 +29508TIP3 OH243915 1.256 8.527 22.856 -0.3181 -0.2635 -0.3746 +29508TIP3 H143916 1.226 8.554 22.943 -4.1692 -1.0784 -1.2913 +29508TIP3 H243917 1.275 8.434 22.865 0.7331 -0.0371 -0.1139 +29509TIP3 OH243918 7.642 3.339 1.940 -0.3072 -0.0302 -0.2338 +29509TIP3 H143919 7.640 3.328 2.035 -0.2843 0.9775 -0.1086 +29509TIP3 H243920 7.703 3.411 1.925 0.8102 -1.1361 -1.1161 +29510TIP3 OH243921 8.767 9.904 19.374 -0.5471 0.0952 0.6764 +29510TIP3 H143922 8.689 9.909 19.429 0.1130 -1.2650 1.7930 +29510TIP3 H243923 8.840 9.922 19.433 0.1929 -1.4769 0.3146 +29511TIP3 OH243924 10.910 1.815 1.108 -0.4678 0.1347 -0.1524 +29511TIP3 H143925 10.868 1.878 1.167 -0.3929 0.5273 -0.5151 +29511TIP3 H243926 10.860 1.820 1.027 -0.4677 -0.2848 -0.1797 +29512TIP3 OH243927 0.700 6.078 2.420 0.5231 0.6278 1.0352 +29512TIP3 H143928 0.739 6.057 2.335 -1.8254 -0.8220 0.2310 +29512TIP3 H243929 0.663 5.995 2.451 -0.5275 1.5948 2.4884 +29513TIP3 OH243930 6.343 2.677 2.302 0.1199 0.5437 -0.2941 +29513TIP3 H143931 6.380 2.765 2.298 0.5341 0.4103 0.3483 +29513TIP3 H243932 6.307 2.671 2.391 1.3289 -0.4096 0.1585 +29514TIP3 OH243933 6.987 7.339 20.596 -0.0327 0.5327 0.1238 +29514TIP3 H143934 7.007 7.252 20.631 0.2971 0.0209 -1.2522 +29514TIP3 H243935 7.073 7.375 20.572 -0.3480 0.2269 -1.5506 +29515TIP3 OH243936 11.186 2.356 2.159 -0.0447 0.0513 0.5223 +29515TIP3 H143937 11.233 2.431 2.121 -1.5476 0.8493 0.1650 +29515TIP3 H243938 11.255 2.291 2.177 1.2454 1.3747 0.5295 +29516TIP3 OH243939 6.964 3.654 1.265 0.3049 0.0776 -0.0753 +29516TIP3 H143940 6.991 3.596 1.194 0.5561 0.4190 -0.2547 +29516TIP3 H243941 6.976 3.601 1.344 0.4676 -0.1401 -0.2447 +29517TIP3 OH243942 10.256 6.414 20.742 -0.4652 -0.8555 0.5131 +29517TIP3 H143943 10.339 6.424 20.789 -0.4057 -1.1924 0.4845 +29517TIP3 H243944 10.190 6.447 20.802 -0.0070 2.7224 -0.7305 +29518TIP3 OH243945 0.741 8.667 3.483 -0.2345 -0.1506 -0.1120 +29518TIP3 H143946 0.718 8.735 3.546 -0.4848 0.1344 -0.5102 +29518TIP3 H243947 0.772 8.714 3.406 0.5641 -0.5101 -0.0215 +29519TIP3 OH243948 5.528 0.369 23.552 0.1123 0.2995 -0.2491 +29519TIP3 H143949 5.546 0.275 23.549 0.8272 0.4560 -2.1885 +29519TIP3 H243950 5.443 0.379 23.509 -0.9143 0.3872 1.6969 +29520TIP3 OH243951 4.111 6.477 22.516 -1.0359 0.2978 0.8019 +29520TIP3 H143952 4.046 6.540 22.485 -1.8015 -1.4672 -1.4525 +29520TIP3 H243953 4.095 6.471 22.610 -1.1792 3.1017 1.0528 +29521TIP3 OH243954 11.176 8.702 22.750 0.2325 0.3177 0.0093 +29521TIP3 H143955 11.113 8.754 22.701 0.7717 -0.8587 -2.0951 +29521TIP3 H243956 11.258 8.750 22.742 0.5323 -0.3374 -1.1598 +29522TIP3 OH243957 11.591 9.871 20.222 -0.4970 0.0712 -0.2990 +29522TIP3 H143958 11.524 9.893 20.287 -1.5321 1.1310 -1.6601 +29522TIP3 H243959 11.617 9.955 20.185 3.4500 0.0067 1.8290 +29523TIP3 OH243960 8.298 1.305 2.930 0.4875 0.1727 0.1401 +29523TIP3 H143961 8.290 1.383 2.986 -2.6270 -0.9178 1.4593 +29523TIP3 H243962 8.374 1.323 2.875 1.2895 3.1163 1.9423 +29524TIP3 OH243963 8.375 10.426 22.734 0.3384 0.3077 0.3747 +29524TIP3 H143964 8.361 10.464 22.647 0.3674 1.0558 0.6913 +29524TIP3 H243965 8.458 10.379 22.726 0.4302 0.5176 0.0437 +29525TIP3 OH243966 6.073 6.035 22.086 -0.7131 -0.3115 0.0384 +29525TIP3 H143967 6.157 6.064 22.050 -0.7956 -0.5457 -0.3565 +29525TIP3 H243968 6.023 6.007 22.009 -1.3808 0.3930 0.2099 +29526TIP3 OH243969 4.040 3.101 0.326 -0.2977 0.2649 -0.3241 +29526TIP3 H143970 4.125 3.103 0.284 0.9316 0.3149 1.9881 +29526TIP3 H243971 4.026 3.192 0.355 -1.5747 0.4518 -1.4315 +29527TIP3 OH243972 9.729 6.228 23.534 0.0449 0.2309 0.2304 +29527TIP3 H143973 9.663 6.159 23.546 -0.2175 0.0942 -1.7545 +29527TIP3 H243974 9.785 6.197 23.463 2.1124 0.4978 1.6501 +29528TIP3 OH243975 1.825 3.890 22.609 0.6711 0.1318 0.3136 +29528TIP3 H143976 1.760 3.955 22.586 1.5479 1.1325 0.5979 +29528TIP3 H243977 1.789 3.807 22.577 -0.4185 0.7603 -0.1194 +29529TIP3 OH243978 2.410 4.879 22.660 0.0246 0.2362 0.4357 +29529TIP3 H143979 2.337 4.818 22.659 0.4231 -0.2595 0.8859 +29529TIP3 H243980 2.373 4.960 22.695 -0.0101 -0.4326 2.0222 +29530TIP3 OH243981 7.713 8.540 22.689 0.0681 1.0535 -0.1106 +29530TIP3 H143982 7.651 8.554 22.618 -1.8518 2.1045 1.6671 +29530TIP3 H243983 7.677 8.466 22.738 1.3013 0.4156 -0.1268 +29531TIP3 OH243984 0.882 0.944 22.367 -0.0254 0.0941 -0.4468 +29531TIP3 H143985 0.809 0.900 22.323 -0.6925 1.1998 -0.4940 +29531TIP3 H243986 0.864 1.037 22.355 -0.9404 0.5506 3.1565 +29532TIP3 OH243987 4.659 6.106 23.078 -0.2371 -0.1264 -0.0496 +29532TIP3 H143988 4.691 6.194 23.098 1.2504 -0.4251 -0.9637 +29532TIP3 H243989 4.681 6.054 23.155 -0.0469 0.0448 0.0115 +29533TIP3 OH243990 3.554 1.611 23.029 -0.4505 -0.6476 -0.2712 +29533TIP3 H143991 3.609 1.686 23.050 -0.0494 -1.4726 1.8405 +29533TIP3 H243992 3.602 1.535 23.063 -0.8532 -1.9045 -2.2978 +29534TIP3 OH243993 10.307 10.733 23.141 -0.0422 -0.0320 0.5055 +29534TIP3 H143994 10.378 10.704 23.083 0.2951 0.5307 0.6320 +29534TIP3 H243995 10.253 10.654 23.153 0.8386 -0.6076 0.8241 +29535TIP3 OH243996 6.337 10.543 21.721 -0.4357 -0.5627 0.2989 +29535TIP3 H143997 6.365 10.461 21.763 1.0827 -0.2564 -0.0583 +29535TIP3 H243998 6.384 10.611 21.769 -0.5147 -0.0286 -0.3767 +29536TIP3 OH243999 7.964 8.806 23.329 -0.3850 0.1211 -0.0120 +29536TIP3 H144000 7.986 8.778 23.241 -1.1657 -1.5694 0.2757 +29536TIP3 H244001 8.045 8.840 23.365 0.5457 -1.3671 -0.6038 +29537TIP3 OH244002 0.585 2.467 1.881 0.0239 -0.3032 -0.3421 +29537TIP3 H144003 0.555 2.384 1.844 -1.0581 -0.1496 0.1614 +29537TIP3 H244004 0.617 2.517 1.805 0.3755 -1.0324 -0.6889 +29538TIP3 OH244005 6.024 5.502 0.700 -0.5608 -0.0326 -0.6590 +29538TIP3 H144006 5.996 5.479 0.788 -0.8851 -1.5324 -1.1356 +29538TIP3 H244007 5.991 5.432 0.645 0.7417 0.2131 -1.7993 +29539TIP3 OH244008 2.483 7.195 21.657 0.4000 0.0485 -0.4749 +29539TIP3 H144009 2.573 7.216 21.632 0.3112 0.4088 -0.4949 +29539TIP3 H244010 2.484 7.197 21.753 0.3237 0.4386 -0.4804 +29540TIP3 OH244011 5.900 7.382 1.232 -0.1080 0.2862 0.1833 +29540TIP3 H144012 5.984 7.374 1.277 -0.6467 0.6727 1.3064 +29540TIP3 H244013 5.877 7.292 1.207 0.6635 0.1900 -0.1795 +29541TIP3 OH244014 11.272 11.645 20.608 0.4348 -0.3625 0.1950 +29541TIP3 H144015 11.361 11.670 20.633 0.4866 -0.5975 0.2525 +29541TIP3 H244016 11.238 11.720 20.560 0.5631 -0.1583 0.4220 +29542TIP3 OH244017 9.785 5.679 20.553 -0.0675 -0.1172 -0.0912 +29542TIP3 H144018 9.778 5.760 20.503 1.0945 -0.1430 -0.3296 +29542TIP3 H244019 9.808 5.707 20.641 2.2024 -0.2086 -0.5863 +29543TIP3 OH244020 3.473 8.454 21.933 -0.5258 -0.0176 -0.9516 +29543TIP3 H144021 3.516 8.499 21.860 -0.1689 -0.5883 -1.1027 +29543TIP3 H244022 3.477 8.361 21.910 -1.3843 -0.1237 -0.7158 +29544TIP3 OH244023 4.960 6.107 22.105 1.0295 -0.4928 0.1207 +29544TIP3 H144024 4.973 6.178 22.042 0.1614 -1.0003 -0.6595 +29544TIP3 H244025 5.049 6.084 22.133 1.2762 2.3000 2.0657 +29545TIP3 OH244026 1.026 8.690 0.870 -0.6666 0.1539 0.0857 +29545TIP3 H144027 0.992 8.743 0.798 1.6423 1.2808 -0.2886 +29545TIP3 H244028 1.112 8.661 0.840 0.1736 0.2597 2.1912 +29546TIP3 OH244029 8.123 4.055 1.154 0.2377 0.2616 0.1404 +29546TIP3 H144030 8.130 4.094 1.241 1.1719 0.2458 0.0851 +29546TIP3 H244031 8.178 4.111 1.098 -0.2329 0.1831 -0.4047 +29547TIP3 OH244032 10.412 6.118 20.346 0.5250 0.6012 0.1517 +29547TIP3 H144033 10.364 6.181 20.293 0.8756 0.4365 -0.3767 +29547TIP3 H244034 10.494 6.104 20.298 -0.0182 -1.1105 -0.3581 +29548TIP3 OH244035 2.667 9.681 3.283 -0.7857 -0.1076 -0.1397 +29548TIP3 H144036 2.579 9.646 3.301 -1.0781 -0.1575 -1.5754 +29548TIP3 H244037 2.653 9.748 3.216 -0.1920 2.5540 2.1977 +29549TIP3 OH244038 6.695 3.635 2.774 0.9012 -0.1965 -1.3649 +29549TIP3 H144039 6.677 3.549 2.737 2.0778 -1.8170 1.4463 +29549TIP3 H244040 6.774 3.622 2.827 -0.1314 2.0168 0.9358 +29550TIP3 OH244041 0.000 5.958 22.189 -0.2104 0.4716 0.0833 +29550TIP3 H144042 0.057 6.035 22.198 1.5652 -0.7711 0.0504 +29550TIP3 H244043 0.031 5.915 22.109 -1.3076 -0.1705 -0.0077 +29551TIP3 OH244044 7.752 10.338 2.248 -0.3919 1.0519 0.3124 +29551TIP3 H144045 7.701 10.268 2.206 0.1394 0.7873 0.1037 +29551TIP3 H244046 7.749 10.410 2.185 -1.9248 1.6574 1.0248 +29552TIP3 OH244047 4.223 9.699 23.165 -0.0935 0.1182 0.3299 +29552TIP3 H144048 4.137 9.677 23.129 0.2224 0.9721 -1.0310 +29552TIP3 H244049 4.206 9.769 23.228 -0.4961 -0.4056 0.8137 +29553TIP3 OH244050 6.329 4.540 21.272 -0.6029 0.1422 -0.3409 +29553TIP3 H144051 6.366 4.573 21.354 -0.3025 0.1987 -0.4985 +29553TIP3 H244052 6.404 4.506 21.223 -0.6804 0.7461 -0.8957 +29554TIP3 OH244053 5.012 4.076 2.351 0.5335 -0.1221 -0.4843 +29554TIP3 H144054 4.987 4.013 2.284 3.4906 0.3487 -2.2344 +29554TIP3 H244055 5.032 4.023 2.428 2.2784 -1.3248 -1.6951 +29555TIP3 OH244056 9.405 3.011 21.824 -0.2001 -0.0844 -0.2841 +29555TIP3 H144057 9.467 2.950 21.863 0.0133 0.7696 0.7423 +29555TIP3 H244058 9.395 3.081 21.889 -0.4186 0.9889 -1.4298 +29556TIP3 OH244059 1.309 4.544 3.240 -0.0326 -0.0813 0.1748 +29556TIP3 H144060 1.274 4.460 3.212 0.4035 0.2999 -1.6926 +29556TIP3 H244061 1.275 4.557 3.328 1.9609 -3.3648 1.6017 +29557TIP3 OH244062 3.365 1.847 21.686 -0.3469 -0.2441 -0.0542 +29557TIP3 H144063 3.435 1.907 21.662 -0.3769 -0.3175 -0.3228 +29557TIP3 H244064 3.298 1.903 21.725 0.4779 -0.3340 1.6059 +29558TIP3 OH244065 11.581 4.896 22.282 0.2821 -0.1298 -0.0060 +29558TIP3 H144066 11.578 4.835 22.209 -0.6098 0.2529 -0.3020 +29558TIP3 H244067 11.568 4.842 22.359 -2.3941 -0.1425 -0.3899 +29559TIP3 OH244068 0.872 9.769 23.093 -0.1748 -0.3083 0.1370 +29559TIP3 H144069 0.816 9.836 23.133 -1.6348 -1.6080 0.3593 +29559TIP3 H244070 0.918 9.729 23.167 0.9023 0.5772 -0.0189 +29560TIP3 OH244071 6.545 7.567 2.051 0.0352 0.3684 -0.3832 +29560TIP3 H144072 6.563 7.646 2.102 -0.2444 0.2099 -0.0338 +29560TIP3 H244073 6.461 7.583 2.010 -0.6289 -0.2358 0.6881 +29561TIP3 OH244074 1.121 10.401 20.584 0.1084 0.1616 0.5103 +29561TIP3 H144075 1.091 10.462 20.517 0.9146 1.3490 1.2048 +29561TIP3 H244076 1.049 10.338 20.593 -0.9537 1.2876 0.1339 +29562TIP3 OH244077 0.615 0.005 21.517 0.0327 0.2235 -0.1366 +29562TIP3 H144078 0.631 0.001 21.611 1.3865 0.1557 -0.3475 +29562TIP3 H244079 0.522 0.026 21.509 0.2781 2.0736 1.2332 +29563TIP3 OH244080 -0.006 10.526 2.840 1.0334 -0.0268 -0.0058 +29563TIP3 H144081 -0.043 10.437 2.837 -1.6524 0.9902 0.6036 +29563TIP3 H244082 0.060 10.526 2.771 -1.2607 -1.5407 -2.4179 +29564TIP3 OH244083 8.339 3.894 23.554 -0.1027 0.6402 -0.6597 +29564TIP3 H144084 8.384 3.927 23.477 0.9464 -1.2426 -0.9218 +29564TIP3 H244085 8.248 3.881 23.526 -0.1775 1.8012 -0.9740 +29565TIP3 OH244086 7.916 11.570 3.886 0.2829 0.2606 -0.5108 +29565TIP3 H144087 8.004 11.584 3.921 -0.2219 -0.8675 1.3522 +29565TIP3 H244088 7.858 11.594 3.958 -0.8885 -0.4888 -1.1779 +29566TIP3 OH244089 4.123 10.754 22.782 -0.4027 0.0437 -0.4796 +29566TIP3 H144090 4.080 10.669 22.774 -0.7172 -0.0142 1.2725 +29566TIP3 H244091 4.069 10.802 22.845 1.1081 0.6182 0.4525 +29567TIP3 OH244092 9.163 6.228 1.716 0.0720 -0.1523 -0.0207 +29567TIP3 H144093 9.164 6.243 1.810 0.4493 -0.7957 0.0816 +29567TIP3 H244094 9.203 6.306 1.679 -0.4237 0.2731 0.3229 +29568TIP3 OH244095 1.553 4.505 0.728 -0.2119 0.1647 -0.0714 +29568TIP3 H144096 1.638 4.522 0.769 -0.9303 3.6868 0.2721 +29568TIP3 H244097 1.556 4.554 0.646 -1.8253 0.0919 -0.1981 +29569TIP3 OH244098 2.505 7.141 19.464 0.1914 0.5108 -0.3723 +29569TIP3 H144099 2.536 7.154 19.374 3.0120 0.3045 0.4847 +29569TIP3 H244100 2.502 7.229 19.501 0.3464 0.4811 -0.2872 +29570TIP3 OH244101 0.338 0.766 0.714 -0.2790 0.3223 -0.2893 +29570TIP3 H144102 0.352 0.730 0.627 -1.0304 -0.3803 -0.1286 +29570TIP3 H244103 0.253 0.809 0.709 -0.4897 -0.0275 0.1862 +29571TIP3 OH244104 9.676 3.878 22.017 -0.4184 -0.2308 0.2612 +29571TIP3 H144105 9.696 3.941 21.947 0.3445 -0.2606 0.4394 +29571TIP3 H244106 9.614 3.817 21.978 -0.3872 0.0459 -0.2305 +29572TIP3 OH244107 0.570 11.361 3.006 -0.2761 0.2524 -0.2794 +29572TIP3 H144108 0.550 11.299 2.937 -1.4822 -0.3949 0.6086 +29572TIP3 H244109 0.648 11.325 3.050 1.3238 1.3528 -2.0525 +29573TIP3 OH244110 10.211 0.127 22.203 -0.3029 -0.0300 0.4627 +29573TIP3 H144111 10.280 0.065 22.227 0.6873 1.2310 0.9774 +29573TIP3 H244112 10.196 0.177 22.283 0.6808 2.0371 -0.5736 +29574TIP3 OH244113 7.824 2.843 0.415 0.4782 0.2138 0.4436 +29574TIP3 H144114 7.803 2.912 0.352 1.7258 0.0224 -0.2069 +29574TIP3 H244115 7.746 2.787 0.416 0.3800 0.3049 -0.8216 +29575TIP3 OH244116 7.350 5.215 2.085 -0.0544 -0.3680 0.3566 +29575TIP3 H144117 7.330 5.309 2.084 0.5871 -0.1677 2.4352 +29575TIP3 H244118 7.321 5.185 2.171 -1.1473 -2.3216 -0.6185 +29576TIP3 OH244119 11.084 6.894 19.987 0.5429 -0.1424 -0.0080 +29576TIP3 H144120 11.172 6.925 19.966 0.6203 -0.7785 -0.6620 +29576TIP3 H244121 11.075 6.909 20.082 2.2498 -2.2152 0.5538 +29577TIP3 OH244122 8.049 6.112 2.100 0.3001 -0.0470 -0.6117 +29577TIP3 H144123 8.040 6.153 2.186 -1.0336 0.8329 -1.1539 +29577TIP3 H244124 7.962 6.078 2.080 0.9899 -1.7849 -0.8811 +29578TIP3 OH244125 8.757 11.345 3.665 -0.0395 0.3987 -0.4157 +29578TIP3 H144126 8.851 11.348 3.679 -0.0845 0.8701 -0.1933 +29578TIP3 H244127 8.720 11.326 3.751 -0.1621 0.5385 -0.4363 +29579TIP3 OH244128 10.199 0.309 22.416 0.4207 -0.1029 0.0847 +29579TIP3 H144129 10.259 0.341 22.484 -0.8700 -1.8502 2.1624 +29579TIP3 H244130 10.198 0.379 22.351 -0.1048 2.8316 2.9760 +29580TIP3 OH244131 9.593 0.645 20.722 -0.2431 0.4227 0.6937 +29580TIP3 H144132 9.570 0.591 20.797 0.4396 -0.8061 0.0603 +29580TIP3 H244133 9.558 0.731 20.742 -0.5766 -0.0296 2.1514 +29581TIP3 OH244134 4.432 10.288 19.988 -0.0073 -0.4863 0.1468 +29581TIP3 H144135 4.510 10.254 19.945 1.0160 1.6953 0.1080 +29581TIP3 H244136 4.359 10.243 19.946 1.0887 -0.4075 -1.9917 +29582TIP3 OH244137 8.345 8.049 4.343 0.4643 -0.6319 -0.2341 +29582TIP3 H144138 8.253 8.033 4.323 0.5443 -2.8915 0.9767 +29582TIP3 H244139 8.391 8.028 4.262 -0.0298 0.5546 -0.8608 +29583TIP3 OH244140 9.988 7.330 22.633 -0.1133 -0.2666 0.1143 +29583TIP3 H144141 9.896 7.352 22.617 -0.2656 0.0272 1.3544 +29583TIP3 H244142 10.026 7.408 22.673 0.8498 -0.1531 -0.9507 +29584TIP3 OH244143 11.430 3.276 4.165 -0.2403 0.5818 0.0226 +29584TIP3 H144144 11.470 3.353 4.205 1.8000 -0.1737 -0.4191 +29584TIP3 H244145 11.488 3.255 4.091 -0.8177 -1.2808 0.0503 +29585TIP3 OH244146 7.344 10.590 0.759 -0.3747 0.6286 0.2892 +29585TIP3 H144147 7.255 10.624 0.765 -0.6213 -0.0265 0.4335 +29585TIP3 H244148 7.398 10.667 0.746 -0.9655 1.0323 0.1827 +29586TIP3 OH244149 8.897 8.812 2.881 0.3679 -0.1462 -0.0235 +29586TIP3 H144150 8.865 8.758 2.809 0.2304 -1.3765 0.9403 +29586TIP3 H244151 8.824 8.871 2.901 0.9765 1.3514 -1.9320 +29587TIP3 OH244152 1.439 10.479 0.282 -0.0500 -0.0917 0.1109 +29587TIP3 H144153 1.459 10.422 0.207 3.1367 -1.8268 2.0916 +29587TIP3 H244154 1.497 10.554 0.272 -0.6023 0.3547 0.1780 +29588TIP3 OH244155 5.197 5.662 2.465 0.4486 0.0548 0.4191 +29588TIP3 H144156 5.222 5.692 2.553 3.5729 -0.2692 -0.2585 +29588TIP3 H244157 5.192 5.742 2.413 -0.8496 0.1915 0.7125 +29589TIP3 OH244158 9.205 9.642 0.415 -0.0320 0.6903 0.3241 +29589TIP3 H144159 9.258 9.616 0.340 -0.2922 0.6352 0.1584 +29589TIP3 H244160 9.199 9.562 0.469 -0.8356 0.3975 -0.1875 +29590TIP3 OH244161 4.693 11.446 2.167 0.3436 -0.2762 1.2331 +29590TIP3 H144162 4.626 11.460 2.234 0.4826 0.1711 1.2825 +29590TIP3 H244163 4.735 11.364 2.192 0.0903 -0.3478 1.4326 +29591TIP3 OH244164 1.995 1.404 2.640 0.1469 -0.5161 0.2868 +29591TIP3 H144165 1.951 1.400 2.556 -1.1969 1.4929 0.8230 +29591TIP3 H244166 1.971 1.323 2.685 0.7292 -1.5131 -1.1441 +29592TIP3 OH244167 2.254 6.836 0.861 -0.0224 0.1918 0.5773 +29592TIP3 H144168 2.262 6.801 0.773 2.1853 -0.6690 1.0815 +29592TIP3 H244169 2.161 6.860 0.868 -0.4380 -0.5246 -1.6416 +29593TIP3 OH244170 10.531 2.594 21.010 -0.4399 -0.8127 -0.0597 +29593TIP3 H144171 10.533 2.683 20.976 -0.4837 -1.1867 -1.0676 +29593TIP3 H244172 10.505 2.604 21.102 1.4152 0.3634 0.3807 +29594TIP3 OH244173 4.146 4.151 20.142 -0.2466 0.9030 0.0388 +29594TIP3 H144174 4.207 4.184 20.075 -0.6589 0.4057 -0.5967 +29594TIP3 H244175 4.061 4.150 20.098 -0.6870 1.3717 0.8466 +29595TIP3 OH244176 9.385 1.952 22.113 -0.1143 0.2264 0.0336 +29595TIP3 H144177 9.386 2.042 22.080 0.2558 0.5225 0.8295 +29595TIP3 H244178 9.475 1.920 22.098 -0.1644 0.0878 0.0271 +29596TIP3 OH244179 4.154 11.054 4.199 -0.4644 0.2933 -0.0840 +29596TIP3 H144180 4.228 11.006 4.162 -1.5433 -0.5192 -1.2874 +29596TIP3 H244181 4.161 11.141 4.162 0.2722 0.4382 0.3708 +29597TIP3 OH244182 7.609 4.734 22.818 -0.0345 0.2547 0.6421 +29597TIP3 H144183 7.531 4.686 22.843 -0.2010 0.3368 0.2885 +29597TIP3 H244184 7.630 4.702 22.730 0.4617 0.0668 0.8258 +29598TIP3 OH244185 3.843 9.697 3.738 -0.2398 0.1349 -0.3198 +29598TIP3 H144186 3.921 9.662 3.695 0.0313 2.1975 -1.6736 +29598TIP3 H244187 3.876 9.747 3.812 -0.4331 -0.4912 0.1944 +29599TIP3 OH244188 8.255 5.266 0.088 0.2070 0.0947 -0.3309 +29599TIP3 H144189 8.308 5.205 0.138 2.5202 1.3814 -1.0372 +29599TIP3 H244190 8.244 5.225 0.002 1.0292 0.2673 -0.5281 +29600TIP3 OH244191 1.449 0.585 19.874 -0.1008 0.6422 0.3686 +29600TIP3 H144192 1.360 0.566 19.903 -0.5916 0.5647 -1.0676 +29600TIP3 H244193 1.440 0.604 19.780 1.7073 -1.9826 -0.4779 +29601TIP3 OH244194 9.549 9.547 20.872 -0.0657 0.1655 0.0560 +29601TIP3 H144195 9.590 9.532 20.957 1.0952 -0.2475 -0.5548 +29601TIP3 H244196 9.480 9.481 20.867 -0.5108 0.5613 0.9119 +29602TIP3 OH244197 0.171 11.096 2.260 -0.3480 0.5099 0.4645 +29602TIP3 H144198 0.081 11.122 2.277 -1.9922 -3.6460 -0.7547 +29602TIP3 H244199 0.193 11.036 2.332 0.5797 -0.2722 -0.4386 +29603TIP3 OH244200 8.196 4.402 4.372 0.4415 -0.1474 0.4807 +29603TIP3 H144201 8.225 4.311 4.368 0.0990 -0.2161 -0.9152 +29603TIP3 H244202 8.137 4.406 4.447 1.2371 -0.8353 1.1560 +29604TIP3 OH244203 8.676 1.452 21.634 0.2371 -0.0450 -0.1968 +29604TIP3 H144204 8.629 1.393 21.575 1.0328 0.4599 -1.3674 +29604TIP3 H244205 8.607 1.496 21.684 -0.3975 -1.3902 0.1755 +29605TIP3 OH244206 6.886 9.334 3.250 -0.3509 0.1289 0.6442 +29605TIP3 H144207 6.850 9.423 3.252 -0.1674 0.3365 -2.0085 +29605TIP3 H244208 6.972 9.343 3.210 0.7409 -0.9883 2.5854 +29606TIP3 OH244209 8.240 10.300 3.671 -0.5060 0.0690 0.4386 +29606TIP3 H144210 8.155 10.341 3.684 -2.0407 -2.7702 -0.0064 +29606TIP3 H244211 8.238 10.221 3.725 1.4537 -0.6044 -0.3766 +29607TIP3 OH244212 4.520 1.132 19.282 -0.0473 -0.2809 -0.0300 +29607TIP3 H144213 4.563 1.066 19.228 0.0271 0.4320 -0.8672 +29607TIP3 H244214 4.587 1.199 19.295 -0.4633 0.1509 -0.1157 +29608TIP3 OH244215 0.836 6.518 23.159 -0.4165 -0.1490 -0.1562 +29608TIP3 H144216 0.915 6.495 23.110 -0.0461 0.0104 0.3558 +29608TIP3 H244217 0.779 6.559 23.094 -0.4026 -0.9688 -0.7003 +29609TIP3 OH244218 6.439 4.042 21.305 0.3451 0.0913 0.8388 +29609TIP3 H144219 6.473 4.131 21.299 0.0101 0.1973 0.4927 +29609TIP3 H244220 6.464 4.000 21.223 -1.0757 0.4303 0.2084 +29610TIP3 OH244221 1.535 7.555 19.289 0.0638 0.0475 0.4218 +29610TIP3 H144222 1.487 7.512 19.219 -1.0755 -0.9811 1.7744 +29610TIP3 H244223 1.614 7.589 19.247 -0.3489 -0.9597 -1.2381 +29611TIP3 OH244224 3.799 0.623 23.388 -0.3290 0.2866 -0.5572 +29611TIP3 H144225 3.725 0.608 23.329 -0.2234 0.4348 -0.7252 +29611TIP3 H244226 3.849 0.542 23.386 -0.5179 0.1636 -0.3966 +29612TIP3 OH244227 0.138 8.884 20.538 0.2510 0.4730 -0.0904 +29612TIP3 H144228 0.147 8.835 20.457 1.1950 0.8807 -0.2521 +29612TIP3 H244229 0.050 8.922 20.533 -0.8592 -1.8545 0.4490 +29613TIP3 OH244230 6.659 11.570 23.089 0.2629 -0.5830 -0.4305 +29613TIP3 H144231 6.687 11.602 23.003 -0.6214 -1.1795 -0.9550 +29613TIP3 H244232 6.696 11.482 23.094 0.3189 -0.5467 -0.1910 +29614TIP3 OH244233 6.796 3.380 20.162 -0.0062 0.1457 0.1437 +29614TIP3 H144234 6.877 3.394 20.113 -0.3591 -2.2607 -1.2746 +29614TIP3 H244235 6.767 3.292 20.137 -4.0110 1.5114 -0.7802 +29615TIP3 OH244236 11.080 8.149 2.450 0.2533 0.6369 -0.2169 +29615TIP3 H144237 10.991 8.147 2.485 0.2951 -1.8206 -0.0967 +29615TIP3 H244238 11.089 8.237 2.414 -2.3284 0.8773 -0.4854 +29616TIP3 OH244239 1.998 5.548 21.473 -0.3345 -0.1702 -0.0641 +29616TIP3 H144240 1.969 5.638 21.487 -0.5763 -0.1385 -0.7655 +29616TIP3 H244241 1.923 5.505 21.432 0.2414 -0.3570 -0.9300 +29617TIP3 OH244242 6.801 3.666 23.007 -0.3225 0.2847 0.5319 +29617TIP3 H144243 6.719 3.702 23.039 -0.5026 0.6743 -0.3532 +29617TIP3 H244244 6.821 3.716 22.928 1.1285 0.6837 1.1135 +29618TIP3 OH244245 7.817 9.484 0.141 0.5401 0.1886 -0.1308 +29618TIP3 H144246 7.843 9.477 0.233 0.6327 2.7285 0.1050 +29618TIP3 H244247 7.752 9.554 0.139 -0.5637 -0.8037 -1.8306 +29619TIP3 OH244248 11.006 6.315 0.758 -0.4842 0.1185 -0.0171 +29619TIP3 H144249 10.957 6.396 0.745 -1.0823 -0.4305 -1.4448 +29619TIP3 H244250 10.946 6.246 0.732 0.7159 -0.6277 -0.9572 +29620TIP3 OH244251 11.343 9.062 1.318 0.6222 0.1367 -0.4318 +29620TIP3 H144252 11.299 9.057 1.403 -0.1181 1.5577 -0.7011 +29620TIP3 H244253 11.312 8.986 1.270 -0.0853 0.1088 0.0585 +29621TIP3 OH244254 7.200 7.814 20.879 0.5607 -0.7441 -0.1914 +29621TIP3 H144255 7.131 7.837 20.940 2.2073 -1.5680 2.1110 +29621TIP3 H244256 7.264 7.885 20.887 2.0583 -2.1743 1.1616 +29622TIP3 OH244257 1.500 3.109 21.643 -0.0544 -0.4343 0.0564 +29622TIP3 H144258 1.546 3.167 21.704 -0.3649 -0.9593 0.8071 +29622TIP3 H244259 1.409 3.139 21.646 -0.4252 -1.5854 1.2451 +29623TIP3 OH244260 2.203 5.233 3.598 -0.0598 -0.2760 0.0315 +29623TIP3 H144261 2.126 5.289 3.607 1.4759 1.6566 2.0975 +29623TIP3 H244262 2.194 5.169 3.668 -0.7218 -1.3342 -0.9784 +29624TIP3 OH244263 0.606 9.733 0.325 0.0561 0.3486 0.2346 +29624TIP3 H144264 0.584 9.811 0.275 2.0848 -0.8540 -2.7861 +29624TIP3 H244265 0.536 9.671 0.304 -0.7609 0.8193 1.4607 +29625TIP3 OH244266 10.197 2.218 0.099 -0.0275 -0.0111 0.3893 +29625TIP3 H144267 10.213 2.199 0.007 1.2367 -2.4771 1.0299 +29625TIP3 H244268 10.281 2.250 0.132 -0.5968 1.3146 0.6359 +29626TIP3 OH244269 0.799 0.312 20.983 -0.0177 0.3869 -0.1465 +29626TIP3 H144270 0.801 0.217 20.972 2.0078 0.3666 -0.1092 +29626TIP3 H244271 0.723 0.329 21.039 -1.2361 -1.0387 -1.2943 +29627TIP3 OH244272 10.710 9.810 0.830 -0.0209 -0.6364 0.1825 +29627TIP3 H144273 10.760 9.877 0.784 -0.4224 -1.1265 -0.9798 +29627TIP3 H244274 10.754 9.728 0.808 0.3963 -0.7982 1.4980 +29628TIP3 OH244275 0.832 1.020 21.189 0.0830 0.1154 -0.0875 +29628TIP3 H144276 0.742 0.989 21.192 0.3082 -0.5103 0.5474 +29628TIP3 H244277 0.883 0.949 21.229 0.4946 1.7240 2.4952 +29629TIP3 OH244278 5.094 9.108 20.168 0.1559 0.4008 -0.5655 +29629TIP3 H144279 5.051 9.117 20.253 -0.1520 1.2803 -0.7936 +29629TIP3 H244280 5.054 9.177 20.114 -0.3665 -0.7590 -1.7268 +29630TIP3 OH244281 8.910 7.133 -0.024 0.3303 -0.4498 0.0969 +29630TIP3 H144282 8.823 7.136 0.016 0.5715 -0.7973 0.6534 +29630TIP3 H244283 8.952 7.055 0.014 0.5433 -0.8324 -0.8746 +29631TIP3 OH244284 10.452 6.717 3.944 0.1473 0.1843 -0.1466 +29631TIP3 H144285 10.470 6.709 3.851 1.1637 1.5151 -0.1028 +29631TIP3 H244286 10.499 6.643 3.984 -0.3644 -0.4387 -0.6767 +29632TIP3 OH244287 6.093 7.255 0.786 0.3072 0.3178 -0.4626 +29632TIP3 H144288 6.138 7.324 0.739 0.9401 -0.2573 -0.7158 +29632TIP3 H244289 6.133 7.174 0.754 0.7739 -0.0911 1.0589 +29633TIP3 OH244290 11.634 0.455 21.028 0.1819 -0.3743 0.3527 +29633TIP3 H144291 11.694 0.418 20.964 0.4728 -1.3207 1.1530 +29633TIP3 H244292 11.671 0.541 21.050 0.0944 -0.0612 -0.7118 +29634TIP3 OH244293 8.951 5.170 2.955 0.2464 0.0466 -0.2635 +29634TIP3 H144294 9.013 5.211 3.016 0.0927 0.8952 -0.6628 +29634TIP3 H244295 8.938 5.082 2.990 0.7174 0.2755 0.5231 +29635TIP3 OH244296 11.460 9.936 0.067 -0.1274 0.2478 0.0220 +29635TIP3 H144297 11.521 9.994 0.113 -1.1545 1.0091 0.4638 +29635TIP3 H244298 11.444 9.979 -0.017 -1.1221 0.7947 0.4694 +29636TIP3 OH244299 1.752 11.676 21.276 0.1994 0.3448 0.0363 +29636TIP3 H144300 1.783 11.605 21.333 -0.8668 -0.6454 -0.5604 +29636TIP3 H244301 1.715 11.631 21.200 -1.7513 1.4795 0.2500 +29637TIP3 OH244302 0.283 10.615 20.796 -0.2053 -0.8329 0.7146 +29637TIP3 H144303 0.252 10.548 20.735 0.3213 0.4427 -1.0076 +29637TIP3 H244304 0.206 10.671 20.810 -0.0857 -0.6177 0.5146 +29638TIP3 OH244305 7.823 8.104 20.929 0.9870 -0.2907 0.2833 +29638TIP3 H144306 7.890 8.078 20.992 0.2883 -0.3000 1.0374 +29638TIP3 H244307 7.832 8.199 20.922 2.0946 -0.4481 -0.8158 +29639TIP3 OH244308 2.168 0.150 0.804 0.1435 -0.0942 0.1089 +29639TIP3 H144309 2.263 0.147 0.793 0.2359 -0.9439 0.9801 +29639TIP3 H244310 2.141 0.232 0.764 1.2815 0.2902 0.1107 +29640TIP3 OH244311 10.858 0.463 1.094 0.1905 0.5257 0.1834 +29640TIP3 H144312 10.943 0.423 1.112 0.5638 1.8140 1.4745 +29640TIP3 H244313 10.800 0.430 1.162 0.0317 0.7462 0.1579 +29641TIP3 OH244314 0.668 9.586 21.716 -0.4632 0.6024 0.1376 +29641TIP3 H144315 0.608 9.629 21.654 -0.5311 -2.0216 -1.7748 +29641TIP3 H244316 0.618 9.579 21.797 -2.6283 -1.0286 -1.2445 +29642TIP3 OH244317 2.648 1.817 0.892 0.2874 -0.4994 0.8133 +29642TIP3 H144318 2.686 1.752 0.950 0.8893 -0.8040 0.0964 +29642TIP3 H244319 2.693 1.803 0.808 -1.0713 -0.5728 0.0662 +29643TIP3 OH244320 10.833 7.447 1.197 -0.3668 -0.2201 0.4073 +29643TIP3 H144321 10.860 7.478 1.111 -0.9261 1.0374 0.6629 +29643TIP3 H244322 10.783 7.520 1.235 0.4905 -0.4446 2.0905 +29644TIP3 OH244323 11.534 0.821 1.459 -0.9976 0.8715 0.2176 +29644TIP3 H144324 11.474 0.800 1.531 -0.7388 0.8395 0.4261 +29644TIP3 H244325 11.477 0.835 1.384 -1.3391 1.7791 0.6274 +29645TIP3 OH244326 7.704 1.766 23.060 -0.1980 0.2220 -0.8756 +29645TIP3 H144327 7.712 1.832 22.991 1.2119 -0.0360 -0.9842 +29645TIP3 H244328 7.609 1.753 23.070 -0.4591 -0.3703 -3.3944 +29646TIP3 OH244329 8.850 4.680 2.701 0.3287 -0.1319 -0.4929 +29646TIP3 H144330 8.881 4.592 2.679 0.1486 -0.1766 -0.5717 +29646TIP3 H244331 8.871 4.690 2.794 1.0809 0.0533 -0.6805 +29647TIP3 OH244332 3.857 10.766 21.427 -0.3894 -0.4077 0.1817 +29647TIP3 H144333 3.825 10.804 21.345 1.9203 0.3081 -0.4665 +29647TIP3 H244334 3.921 10.701 21.400 2.7613 1.9766 1.3102 +29648TIP3 OH244335 3.252 8.166 23.528 0.6062 0.2130 -0.6073 +29648TIP3 H144336 3.318 8.186 23.595 0.1777 -1.7177 0.4594 +29648TIP3 H244337 3.172 8.208 23.560 0.5051 -0.3443 -0.1246 +29649TIP3 OH244338 3.259 8.774 2.344 -0.3853 -0.6349 0.0403 +29649TIP3 H144339 3.354 8.763 2.353 -0.4065 -0.3394 0.7243 +29649TIP3 H244340 3.243 8.864 2.370 -1.2905 -1.7538 4.1850 +29650TIP3 OH244341 3.646 8.545 0.985 -0.1533 -0.2021 -0.4692 +29650TIP3 H144342 3.705 8.470 0.981 -1.4063 -1.1715 -1.8489 +29650TIP3 H244343 3.629 8.558 1.078 -0.0036 -1.6994 -0.2159 +29651TIP3 OH244344 1.589 11.503 1.595 0.2238 0.6673 0.8224 +29651TIP3 H144345 1.658 11.464 1.648 0.6820 0.5569 0.1559 +29651TIP3 H244346 1.508 11.470 1.633 0.6008 -1.4433 -0.0863 +29652TIP3 OH244347 8.051 3.081 3.471 0.8521 0.1199 0.2512 +29652TIP3 H144348 8.077 3.078 3.379 1.2657 -0.2313 0.3757 +29652TIP3 H244349 8.124 3.039 3.518 0.9535 0.8964 0.8041 +29653TIP3 OH244350 10.114 5.009 19.993 -0.2793 -0.1106 -0.0744 +29653TIP3 H144351 10.052 5.050 19.933 0.4202 -1.0623 -1.5226 +29653TIP3 H244352 10.061 4.949 20.045 -0.5747 -1.1373 -1.4985 +29654TIP3 OH244353 1.442 6.112 20.180 -0.5011 0.0263 0.7936 +29654TIP3 H144354 1.403 6.079 20.261 -0.3560 1.1078 1.3249 +29654TIP3 H244355 1.385 6.078 20.111 0.6437 -2.8060 1.1112 +29655TIP3 OH244356 1.711 0.805 20.862 0.0175 0.2055 -0.3669 +29655TIP3 H144357 1.657 0.856 20.923 2.1501 0.7982 1.1226 +29655TIP3 H244358 1.680 0.832 20.776 -1.7459 0.8396 0.4115 +29656TIP3 OH244359 11.533 7.561 20.357 -0.2627 0.1163 -0.4915 +29656TIP3 H144360 11.453 7.517 20.384 0.2014 -1.6296 -1.7764 +29656TIP3 H244361 11.504 7.632 20.300 -0.9507 0.3962 0.1934 +29657TIP3 OH244362 2.224 5.010 20.277 -0.2044 0.0667 0.0331 +29657TIP3 H144363 2.282 5.061 20.333 1.0079 -0.9415 -0.2596 +29657TIP3 H244364 2.179 5.075 20.223 -0.4151 0.9610 1.2233 +29658TIP3 OH244365 5.067 5.398 20.278 0.1076 -0.7113 0.4859 +29658TIP3 H144366 4.983 5.438 20.257 1.1351 0.7150 -1.1946 +29658TIP3 H244367 5.074 5.322 20.220 0.5509 -0.0003 -0.4223 +29659TIP3 OH244368 0.602 6.097 20.001 0.1701 0.6766 0.5891 +29659TIP3 H144369 0.566 6.173 20.046 -3.5337 -0.6191 0.1748 +29659TIP3 H244370 0.618 6.126 19.912 1.6211 1.6429 1.1294 +29660TIP3 OH244371 0.753 11.192 3.160 -0.3762 -0.3923 -0.2140 +29660TIP3 H144372 0.740 11.114 3.106 -2.6170 0.5367 -1.0968 +29660TIP3 H244373 0.708 11.172 3.242 1.1990 -0.9446 0.5771 +29661TIP3 OH244374 9.897 0.542 18.886 -0.6194 0.5338 -0.2362 +29661TIP3 H144375 9.948 0.598 18.946 -0.4991 0.8565 -0.6334 +29661TIP3 H244376 9.895 0.591 18.804 -0.2605 -0.1802 -0.6799 +29662TIP3 OH244377 0.824 1.728 1.416 0.6736 -0.2743 -0.7660 +29662TIP3 H144378 0.893 1.788 1.389 1.0142 -0.3786 -0.1635 +29662TIP3 H244379 0.822 1.736 1.512 0.5765 -1.0537 -0.6922 +29663TIP3 OH244380 1.499 6.257 21.610 -0.3414 0.0512 0.7147 +29663TIP3 H144381 1.533 6.210 21.534 -1.1555 0.5666 0.0018 +29663TIP3 H244382 1.573 6.308 21.642 0.2389 -0.8123 0.7946 +29664TIP3 OH244383 9.629 3.525 21.638 0.0475 -0.4940 0.0699 +29664TIP3 H144384 9.617 3.442 21.592 0.2384 0.2044 -1.3069 +29664TIP3 H244385 9.540 3.555 21.657 -0.0961 -0.1199 -1.1350 +29665TIP3 OH244386 7.634 11.013 21.898 -0.3652 -0.2465 -0.3077 +29665TIP3 H144387 7.559 11.068 21.921 0.8064 0.7122 1.4936 +29665TIP3 H244388 7.612 10.927 21.934 -1.0451 -0.2629 -0.7448 +29666TIP3 OH244389 3.314 3.990 19.935 -0.2987 0.1507 -0.8423 +29666TIP3 H144390 3.363 4.000 20.016 -0.5091 -2.0710 -0.3581 +29666TIP3 H244391 3.293 4.079 19.908 0.3181 0.9774 1.1957 +29667TIP3 OH244392 0.426 0.391 1.107 0.2497 0.3632 0.7784 +29667TIP3 H144393 0.453 0.317 1.053 -1.4173 -0.3031 0.8143 +29667TIP3 H244394 0.412 0.463 1.045 1.2364 0.4786 0.6734 +29668TIP3 OH244395 4.295 1.496 22.415 1.0374 -0.2324 -0.3308 +29668TIP3 H144396 4.226 1.562 22.403 0.4581 -0.8407 -0.3959 +29668TIP3 H244397 4.302 1.486 22.510 1.0157 -0.1881 -0.3246 +29669TIP3 OH244398 10.628 4.283 19.372 0.3317 -0.0702 -0.0956 +29669TIP3 H144399 10.536 4.268 19.352 0.3507 -1.2126 0.5600 +29669TIP3 H244400 10.672 4.285 19.286 -0.2600 0.2546 -0.3949 +29670TIP3 OH244401 0.899 2.915 0.816 0.0917 -0.4204 0.2685 +29670TIP3 H144402 0.914 2.960 0.733 2.3109 -0.5967 0.5147 +29670TIP3 H244403 0.857 2.833 0.791 -2.5082 0.9747 -0.3171 +29671TIP3 OH244404 4.210 5.936 1.108 0.0997 -0.3533 0.9210 +29671TIP3 H144405 4.129 5.897 1.075 -0.7249 0.3903 1.9878 +29671TIP3 H244406 4.259 5.961 1.029 0.7180 -3.5077 0.1651 +29672TIP3 OH244407 0.873 10.316 0.380 -0.1749 -0.4279 -0.2441 +29672TIP3 H144408 0.823 10.304 0.299 -0.7599 -0.4566 0.1176 +29672TIP3 H244409 0.839 10.397 0.417 -1.3597 -1.4387 0.9966 +29673TIP3 OH244410 4.625 0.628 20.547 -0.2082 0.1805 0.4810 +29673TIP3 H144411 4.719 0.612 20.544 -0.1787 0.0814 1.5577 +29673TIP3 H244412 4.602 0.655 20.458 0.4134 -2.0337 -0.4120 +29674TIP3 OH244413 6.143 5.306 4.640 0.0052 -0.1718 0.5866 +29674TIP3 H144414 6.238 5.303 4.654 -0.2338 -0.2371 2.5150 +29674TIP3 H244415 6.130 5.379 4.580 1.2728 -0.1061 0.3724 +29675TIP3 OH244416 7.217 2.540 21.589 0.4279 0.2570 0.1068 +29675TIP3 H144417 7.242 2.523 21.679 0.1508 1.0374 0.3395 +29675TIP3 H244418 7.294 2.581 21.550 0.1159 1.1067 0.3563 +29676TIP3 OH244419 5.700 4.153 21.505 0.5933 -0.1388 0.5656 +29676TIP3 H144420 5.636 4.129 21.572 -0.6080 -1.6534 -1.0070 +29676TIP3 H244421 5.678 4.243 21.482 -0.4378 -0.3453 0.6853 +29677TIP3 OH244422 5.551 5.845 2.777 -0.4922 0.0359 0.3821 +29677TIP3 H144423 5.618 5.792 2.735 0.4237 0.1687 1.6406 +29677TIP3 H244424 5.547 5.925 2.725 0.7176 0.2538 0.6056 +29678TIP3 OH244425 4.974 1.742 2.380 0.1246 -0.7408 -0.6774 +29678TIP3 H144426 4.973 1.656 2.422 0.5105 -0.9129 -1.0100 +29678TIP3 H244427 5.065 1.771 2.386 -0.3055 0.4254 0.9611 +29679TIP3 OH244428 11.189 5.954 21.461 -0.3984 -0.0633 0.4281 +29679TIP3 H144429 11.101 5.926 21.486 -0.0073 -1.1981 0.5868 +29679TIP3 H244430 11.202 5.919 21.373 -0.4277 0.8651 0.0436 +29680TIP3 OH244431 3.856 9.603 1.437 -0.1146 -0.1983 0.7371 +29680TIP3 H144432 3.840 9.608 1.531 1.6247 -0.0262 1.0572 +29680TIP3 H244433 3.930 9.661 1.422 0.3913 -1.1263 -0.5556 +29681TIP3 OH244434 11.321 2.117 21.936 -0.4951 1.2023 -0.8173 +29681TIP3 H144435 11.375 2.146 21.862 1.9692 0.6050 0.6218 +29681TIP3 H244436 11.377 2.055 21.983 -3.5495 -1.7258 -0.7546 +29682TIP3 OH244437 3.270 1.167 18.926 1.0643 0.5731 0.5510 +29682TIP3 H144438 3.246 1.152 19.018 0.1612 -2.4952 -0.0956 +29682TIP3 H244439 3.192 1.142 18.876 2.7011 -1.3353 -1.2030 +29683TIP3 OH244440 2.409 6.437 19.681 0.2773 -0.7517 -0.0156 +29683TIP3 H144441 2.372 6.515 19.721 0.9426 -0.0127 -0.8166 +29683TIP3 H244442 2.339 6.401 19.627 -0.1812 -0.9933 0.7162 +29684TIP3 OH244443 9.250 6.116 2.338 0.2717 -0.0048 0.0633 +29684TIP3 H144444 9.271 6.206 2.359 1.9834 0.3032 -2.5111 +29684TIP3 H244445 9.330 6.067 2.356 -0.1063 -0.7186 -0.1362 +29685TIP3 OH244446 6.423 0.134 21.806 -0.5698 0.3906 0.1287 +29685TIP3 H144447 6.425 0.071 21.734 0.3392 1.0334 -0.4318 +29685TIP3 H244448 6.495 0.106 21.863 2.4476 3.0265 -2.0339 +29686TIP3 OH244449 5.653 0.119 2.828 0.2116 -0.2614 -0.3960 +29686TIP3 H144450 5.677 0.175 2.754 1.0001 0.5942 0.4916 +29686TIP3 H244451 5.711 0.146 2.899 0.0305 -1.6295 0.3140 +29687TIP3 OH244452 1.834 7.358 0.995 -0.0916 0.1710 0.1194 +29687TIP3 H144453 1.835 7.453 0.983 -0.6434 -0.1203 -3.2782 +29687TIP3 H244454 1.769 7.343 1.064 -1.8720 2.1743 -0.9939 +29688TIP3 OH244455 8.325 6.138 2.818 0.4905 -0.0818 -0.1297 +29688TIP3 H144456 8.269 6.128 2.895 0.7201 1.5013 0.2864 +29688TIP3 H244457 8.325 6.232 2.800 0.4651 -0.3997 -2.0681 +29689TIP3 OH244458 6.122 3.294 21.793 0.1741 0.2794 0.1181 +29689TIP3 H144459 6.165 3.345 21.723 -0.2429 0.9272 0.3244 +29689TIP3 H244460 6.098 3.212 21.751 -0.8719 1.0073 -0.7587 +29690TIP3 OH244461 2.940 7.021 1.686 -0.2481 0.3001 0.2947 +29690TIP3 H144462 3.003 7.014 1.758 -0.8408 1.7423 1.0054 +29690TIP3 H244463 2.989 7.064 1.616 -0.4877 1.7385 0.9693 +29691TIP3 OH244464 1.862 4.911 2.904 -0.0468 -0.0982 1.3147 +29691TIP3 H144465 1.799 4.978 2.879 0.3134 -1.0205 -2.7304 +29691TIP3 H244466 1.940 4.960 2.931 0.2896 1.2723 -1.7612 +29692TIP3 OH244467 3.388 3.137 21.236 0.1769 0.2944 0.1494 +29692TIP3 H144468 3.462 3.195 21.218 -0.4403 0.7193 -1.2408 +29692TIP3 H244469 3.423 3.049 21.224 0.7020 0.4471 0.5349 +29693TIP3 OH244470 1.234 0.592 20.468 0.1321 0.3116 0.0482 +29693TIP3 H144471 1.221 0.685 20.450 -1.1937 0.2635 0.6760 +29693TIP3 H244472 1.191 0.577 20.552 -0.7889 -1.1225 -0.6387 +29694TIP3 OH244473 3.966 11.483 2.209 -0.2003 -0.3925 -0.0525 +29694TIP3 H144474 3.928 11.524 2.131 0.6717 0.1050 -0.2261 +29694TIP3 H244475 3.935 11.392 2.206 -0.8182 -0.1713 -0.5478 +29695TIP3 OH244476 1.278 4.905 2.654 0.2745 0.4302 0.6098 +29695TIP3 H144477 1.307 4.824 2.611 -1.6710 -0.1375 0.2934 +29695TIP3 H244478 1.250 4.962 2.582 -0.3167 0.5742 0.9459 +29696TIP3 OH244479 7.207 6.384 1.567 -0.5719 0.0225 -0.0569 +29696TIP3 H144480 7.231 6.325 1.639 -2.6304 2.1769 2.6033 +29696TIP3 H244481 7.268 6.456 1.573 0.7473 -0.8241 -2.1159 +29697TIP3 OH244482 5.285 1.541 20.354 -0.3279 -0.0876 -0.2513 +29697TIP3 H144483 5.346 1.563 20.284 -0.3085 0.5909 -0.0277 +29697TIP3 H244484 5.215 1.493 20.311 -0.6729 0.9367 -0.8579 +29698TIP3 OH244485 6.449 8.511 21.465 0.0613 -0.0579 -0.5087 +29698TIP3 H144486 6.528 8.541 21.420 1.8143 0.7712 2.8275 +29698TIP3 H244487 6.444 8.565 21.543 -1.8322 -2.4459 1.1805 +29699TIP3 OH244488 0.774 5.397 2.763 -0.1337 -0.3444 0.0400 +29699TIP3 H144489 0.829 5.320 2.746 2.1712 1.6705 -2.5918 +29699TIP3 H244490 0.832 5.457 2.811 -1.0150 0.7119 -0.1792 +29700TIP3 OH244491 1.959 3.184 2.016 0.4562 0.2514 -0.4571 +29700TIP3 H144492 1.912 3.206 1.936 0.3148 -0.9217 -0.7157 +29700TIP3 H244493 2.002 3.265 2.042 -0.5338 0.9742 -1.0111 +29701TIP3 OH244494 4.406 7.633 1.940 -0.1661 0.4465 -0.0036 +29701TIP3 H144495 4.434 7.720 1.911 1.6990 -0.4978 -1.2235 +29701TIP3 H244496 4.311 7.633 1.928 -0.1418 2.1263 -0.4731 +29702TIP3 OH244497 5.573 1.071 21.956 -0.0401 -0.1244 0.2364 +29702TIP3 H144498 5.577 0.978 21.979 -0.0359 -0.3960 -0.8131 +29702TIP3 H244499 5.509 1.075 21.885 1.6450 0.3397 -1.3035 +29703TIP3 OH244500 8.310 1.297 1.333 0.0546 -0.0035 0.3812 +29703TIP3 H144501 8.313 1.264 1.243 -0.0236 0.5150 0.1831 +29703TIP3 H244502 8.328 1.220 1.387 1.9534 0.0098 -0.1372 +29704TIP3 OH244503 11.324 8.674 2.906 0.1041 -0.1034 0.5118 +29704TIP3 H144504 11.256 8.637 2.963 -0.8020 1.6259 0.6353 +29704TIP3 H244505 11.277 8.701 2.827 0.4609 1.7785 0.8843 +29705TIP3 OH244506 10.313 10.096 21.309 -0.9932 -0.1999 0.1666 +29705TIP3 H144507 10.305 10.098 21.404 0.0846 -0.8220 0.2897 +29705TIP3 H244508 10.324 10.003 21.287 2.1683 0.1605 -0.2055 +29706TIP3 OH244509 3.369 7.105 21.516 0.2037 -0.0624 -0.1174 +29706TIP3 H144510 3.448 7.108 21.463 -0.8795 -1.6973 -1.9898 +29706TIP3 H244511 3.370 7.018 21.556 0.2442 0.5890 1.3263 +29707TIP3 OH244512 10.591 7.857 1.014 0.0438 -0.7416 -0.2400 +29707TIP3 H144513 10.677 7.823 0.990 0.8392 -1.1010 2.7651 +29707TIP3 H244514 10.530 7.790 0.983 0.5090 0.3402 -4.0451 +29708TIP3 OH244515 4.856 2.678 1.190 0.2682 0.1132 -0.4339 +29708TIP3 H144516 4.861 2.646 1.281 -1.2493 -0.7687 -0.6330 +29708TIP3 H244517 4.939 2.725 1.177 0.3769 0.5628 1.5164 +29709TIP3 OH244518 3.200 3.315 23.230 -0.4313 0.3401 0.1917 +29709TIP3 H144519 3.286 3.349 23.207 -0.0315 -0.9676 -0.3173 +29709TIP3 H244520 3.210 3.283 23.320 -0.6585 1.0366 0.4735 +29710TIP3 OH244521 0.506 9.326 2.702 0.0545 -0.7338 -0.5631 +29710TIP3 H144522 0.506 9.305 2.608 1.0518 -0.4733 -0.6306 +29710TIP3 H244523 0.589 9.370 2.717 -0.7773 0.6753 0.1338 +29711TIP3 OH244524 7.066 11.339 21.868 -0.8214 0.0577 0.7416 +29711TIP3 H144525 7.121 11.389 21.808 -0.1709 -1.8638 -0.3758 +29711TIP3 H244526 6.977 11.367 21.850 -0.4041 1.5665 0.9410 +29712TIP3 OH244527 2.755 10.307 1.809 0.4545 -0.1752 0.2707 +29712TIP3 H144528 2.820 10.237 1.801 2.7368 1.9077 -1.1057 +29712TIP3 H244529 2.719 10.317 1.721 -0.3016 0.0126 0.5910 +29713TIP3 OH244530 5.367 3.881 22.493 0.2901 -0.2582 -0.0752 +29713TIP3 H144531 5.417 3.856 22.570 -0.2147 -0.0546 0.3272 +29713TIP3 H244532 5.288 3.826 22.497 -0.3864 0.7055 0.3093 +29714TIP3 OH244533 8.005 2.304 22.790 -0.4982 -0.5208 0.0484 +29714TIP3 H144534 8.033 2.218 22.820 -2.3063 -1.0639 0.2559 +29714TIP3 H244535 8.001 2.357 22.869 -0.4995 -0.5633 0.0762 +29715TIP3 OH244536 11.524 7.634 21.962 -0.0902 0.1194 -0.3857 +29715TIP3 H144537 11.454 7.689 21.996 0.4942 0.6907 -0.0845 +29715TIP3 H244538 11.544 7.573 22.033 -1.2961 -1.0656 -1.0066 +29716TIP3 OH244539 0.433 5.449 19.818 -0.1591 1.1629 -0.0444 +29716TIP3 H144540 0.427 5.471 19.725 3.3043 1.7331 -0.2774 +29716TIP3 H244541 0.457 5.531 19.861 1.1788 0.3394 0.8637 +29717TIP3 OH244542 5.916 6.556 21.452 0.2276 0.0703 -0.2332 +29717TIP3 H144543 5.865 6.634 21.475 0.9921 0.1137 1.4663 +29717TIP3 H244544 5.992 6.591 21.404 0.9714 0.4902 1.2002 +29718TIP3 OH244545 1.587 7.094 22.148 -0.0881 -0.3933 -0.3470 +29718TIP3 H144546 1.525 7.057 22.085 2.5330 -1.1654 -2.6830 +29718TIP3 H244547 1.612 7.178 22.111 0.5232 -0.2571 0.3573 +29719TIP3 OH244548 4.954 8.337 21.555 -0.0858 0.4560 -0.4505 +29719TIP3 H144549 4.993 8.262 21.509 -1.1821 0.1161 -0.8664 +29719TIP3 H244550 4.863 8.311 21.570 -0.2703 1.3873 0.1292 +29720TIP3 OH244551 11.652 7.155 20.924 -0.2964 -0.2005 -0.1803 +29720TIP3 H144552 11.702 7.101 20.986 0.8291 0.0459 -0.8388 +29720TIP3 H244553 11.718 7.186 20.861 -1.1907 0.6359 -0.7312 +29721TIP3 OH244554 9.418 8.803 21.406 0.0625 -0.6762 -0.4529 +29721TIP3 H144555 9.417 8.720 21.358 -0.6473 -0.8130 -0.2164 +29721TIP3 H244556 9.383 8.867 21.344 -0.6762 -0.8170 -0.1929 +29722TIP3 OH244557 2.969 2.834 21.342 -0.2749 0.0173 0.5986 +29722TIP3 H144558 2.942 2.746 21.367 1.0675 -0.0720 1.9219 +29722TIP3 H244559 3.059 2.841 21.375 2.0574 -0.2639 -4.6617 +29723TIP3 OH244560 4.133 2.774 19.384 0.0737 -0.4865 0.0949 +29723TIP3 H144561 4.086 2.704 19.340 1.4147 -1.0837 -0.4537 +29723TIP3 H244562 4.150 2.741 19.472 0.3657 -0.6962 -0.0394 +29724TIP3 OH244563 1.856 11.254 2.855 0.1893 0.1523 -0.1120 +29724TIP3 H144564 1.816 11.227 2.772 -1.1164 0.6796 0.3199 +29724TIP3 H244565 1.850 11.176 2.911 3.2573 -1.0090 -1.2048 +29725TIP3 OH244566 1.923 9.843 19.759 -0.0721 0.0830 0.1179 +29725TIP3 H144567 1.955 9.930 19.736 1.3170 -0.1668 1.0171 +29725TIP3 H244568 1.827 9.851 19.756 0.0249 1.7562 0.6514 +29726TIP3 OH244569 6.981 2.049 1.192 -0.0523 0.1360 -0.2167 +29726TIP3 H144570 6.996 2.121 1.130 -0.0987 1.2012 0.9688 +29726TIP3 H244571 6.888 2.030 1.185 -0.3016 1.0794 0.3774 +29727TIP3 OH244572 5.139 9.204 4.162 0.1174 -0.2862 -0.0832 +29727TIP3 H144573 5.133 9.233 4.071 0.5227 0.2753 0.0653 +29727TIP3 H244574 5.161 9.111 4.156 -0.0687 -0.3034 -0.5581 +29728TIP3 OH244575 3.296 5.843 19.973 0.8605 0.0768 0.1368 +29728TIP3 H144576 3.290 5.876 20.063 1.7305 -2.2014 1.1165 +29728TIP3 H244577 3.374 5.885 19.937 -0.9187 3.0428 -0.5730 +29729TIP3 OH244578 9.256 5.412 22.568 0.4908 -0.0554 0.2735 +29729TIP3 H144579 9.237 5.475 22.498 1.4912 -0.7028 -0.6310 +29729TIP3 H244580 9.339 5.372 22.541 0.4758 -0.9153 1.4323 +29730TIP3 OH244581 3.241 3.709 23.155 -0.0613 -0.3133 0.6438 +29730TIP3 H144582 3.147 3.705 23.172 -0.2845 0.1830 -0.3836 +29730TIP3 H244583 3.251 3.670 23.068 0.7174 -0.5942 0.8499 +29731TIP3 OH244584 8.072 3.984 2.638 0.0412 0.2051 -0.0436 +29731TIP3 H144585 7.994 4.031 2.607 0.4707 0.9780 0.0264 +29731TIP3 H244586 8.038 3.900 2.669 -0.9816 1.0825 1.3409 +29732TIP3 OH244587 6.250 4.301 1.300 -0.2610 -0.0988 -0.2380 +29732TIP3 H144588 6.333 4.349 1.288 -0.8088 0.9249 -0.0316 +29732TIP3 H244589 6.184 4.356 1.259 -0.9553 -0.5590 0.2391 +29733TIP3 OH244590 0.711 2.812 22.406 -0.1866 0.0903 -0.1890 +29733TIP3 H144591 0.775 2.823 22.476 -0.9261 1.1601 0.3424 +29733TIP3 H244592 0.680 2.900 22.387 1.3701 0.1048 -3.2441 +29734TIP3 OH244593 0.112 0.579 19.739 0.6500 0.4868 -0.0370 +29734TIP3 H144594 0.045 0.607 19.677 -1.1424 -0.6732 1.2774 +29734TIP3 H244595 0.195 0.591 19.693 -0.6402 -1.5021 -3.1742 +29735TIP3 OH244596 3.477 4.022 20.144 0.1429 0.2236 -0.4471 +29735TIP3 H144597 3.427 4.018 20.226 3.6015 0.2557 1.8577 +29735TIP3 H244598 3.502 4.113 20.135 0.8305 -0.0006 -0.8661 +29736TIP3 OH244599 4.500 4.748 20.284 -0.7282 -0.7220 0.7199 +29736TIP3 H144600 4.593 4.731 20.270 -0.4918 0.2755 1.0164 +29736TIP3 H244601 4.497 4.835 20.325 -1.8876 0.1876 -1.1524 +29737TIP3 OH244602 7.463 5.661 1.858 -0.1840 -0.1021 -0.0093 +29737TIP3 H144603 7.531 5.693 1.918 1.0613 -0.6659 -1.0517 +29737TIP3 H244604 7.399 5.618 1.915 1.1514 -0.9730 0.9149 +29738TIP3 OH244605 10.101 3.408 19.818 0.2401 -0.4769 -0.1445 +29738TIP3 H144606 10.014 3.386 19.852 -0.1942 1.8436 0.3949 +29738TIP3 H244607 10.108 3.503 19.828 3.2169 -0.6712 0.7236 +29739TIP3 OH244608 4.275 8.118 21.930 -0.6296 -0.1143 -0.2443 +29739TIP3 H144609 4.213 8.059 21.974 -0.4420 0.1065 0.3296 +29739TIP3 H244610 4.321 8.161 22.002 0.2645 -0.3473 -0.6711 +29740TIP3 OH244611 5.852 10.788 22.914 -0.4470 -0.3116 0.0033 +29740TIP3 H144612 5.881 10.809 22.825 -1.0427 0.8741 0.0708 +29740TIP3 H244613 5.911 10.839 22.971 -1.1380 0.2676 0.2178 +29741TIP3 OH244614 1.247 1.380 2.982 0.1698 -0.3921 -0.3485 +29741TIP3 H144615 1.195 1.457 2.957 2.0573 0.7303 -1.0994 +29741TIP3 H244616 1.185 1.307 2.980 -1.4126 0.8967 -0.9278 +29742TIP3 OH244617 2.064 1.693 21.377 -0.0008 -0.0877 0.3619 +29742TIP3 H144618 1.993 1.657 21.431 -0.2439 0.8315 0.6739 +29742TIP3 H244619 2.130 1.721 21.441 0.4984 -0.6315 0.0877 +29743TIP3 OH244620 4.641 1.721 2.822 -0.4609 -0.0138 -0.0204 +29743TIP3 H144621 4.663 1.646 2.876 -1.6388 1.3618 2.5634 +29743TIP3 H244622 4.689 1.794 2.861 -2.0812 1.2050 -0.1806 +29744TIP3 OH244623 7.390 10.442 20.416 -0.0812 0.3031 -0.2996 +29744TIP3 H144624 7.370 10.353 20.444 0.2349 -0.2041 -1.6040 +29744TIP3 H244625 7.478 10.436 20.378 0.1422 1.2693 0.0360 +29745TIP3 OH244626 10.553 8.833 22.371 -0.4259 0.1672 0.0981 +29745TIP3 H144627 10.601 8.774 22.313 -0.4340 0.6889 -0.4555 +29745TIP3 H244628 10.516 8.776 22.438 -1.4917 -0.6461 -1.1313 +29746TIP3 OH244629 2.566 9.972 0.780 -0.0632 -0.7575 -0.7581 +29746TIP3 H144630 2.604 9.885 0.795 0.4062 -0.9009 -2.5735 +29746TIP3 H244631 2.516 9.990 0.860 0.5879 -2.2864 0.0423 +29747TIP3 OH244632 3.212 0.955 20.965 0.2580 0.2069 0.7391 +29747TIP3 H144633 3.162 0.883 20.928 0.9406 1.0420 -2.0562 +29747TIP3 H244634 3.298 0.917 20.984 0.5653 0.2064 -0.5752 +29748TIP3 OH244635 7.150 9.703 20.870 0.0176 0.1523 -0.4791 +29748TIP3 H144636 7.088 9.775 20.857 -0.2651 0.0873 0.4757 +29748TIP3 H244637 7.148 9.685 20.964 0.1287 -1.0659 -0.6888 +29749TIP3 OH244638 5.167 8.719 0.225 0.6101 0.0285 0.0651 +29749TIP3 H144639 5.200 8.806 0.244 1.2193 -0.4483 1.2425 +29749TIP3 H244640 5.189 8.666 0.302 -2.8903 -0.3444 0.9836 +29750TIP3 OH244641 9.764 3.274 23.351 0.0221 -0.1752 0.0011 +29750TIP3 H144642 9.676 3.238 23.348 -0.3941 0.8434 -0.2852 +29750TIP3 H244643 9.752 3.369 23.347 1.1207 -0.0157 0.0886 +29751TIP3 OH244644 6.961 2.224 21.216 -0.4246 -0.7204 -0.7305 +29751TIP3 H144645 7.014 2.152 21.183 1.3790 0.3440 -0.2872 +29751TIP3 H244646 6.989 2.300 21.166 -0.7283 0.0867 0.2837 +29752TIP3 OH244647 3.843 9.322 23.010 0.5898 0.3594 -0.0339 +29752TIP3 H144648 3.847 9.379 22.933 0.5802 -0.3621 -0.5848 +29752TIP3 H244649 3.786 9.368 23.071 -1.6801 -0.2694 -1.5371 +29753TIP3 OH244650 5.222 6.081 2.237 0.3360 0.3232 0.3086 +29753TIP3 H144651 5.208 6.022 2.310 -0.1901 0.8716 0.6570 +29753TIP3 H244652 5.136 6.090 2.196 0.9083 -1.2671 -1.3968 +29754TIP3 OH244653 6.248 0.553 2.090 -0.1407 0.0634 -0.1876 +29754TIP3 H144654 6.211 0.629 2.044 0.5983 1.0432 0.7955 +29754TIP3 H244655 6.333 0.539 2.049 1.0718 1.7166 1.6109 +29755TIP3 OH244656 10.799 9.940 20.629 -0.1687 -0.1294 0.2762 +29755TIP3 H144657 10.733 9.943 20.560 1.8751 1.2497 -1.7861 +29755TIP3 H244658 10.814 10.031 20.654 0.2165 -0.4916 1.4556 +29756TIP3 OH244659 10.215 4.933 22.254 0.1584 -0.1843 0.0851 +29756TIP3 H144660 10.234 4.985 22.332 1.5395 -1.3982 0.6060 +29756TIP3 H244661 10.119 4.925 22.253 0.0161 1.1762 0.7413 +29757TIP3 OH244662 4.103 7.347 4.242 0.0512 0.4877 0.1679 +29757TIP3 H144663 4.073 7.424 4.290 -0.9117 1.6775 -2.1289 +29757TIP3 H244664 4.157 7.299 4.304 -1.6140 1.5221 2.5864 +29758TIP3 OH244665 10.345 7.674 2.894 0.0132 0.2405 0.0972 +29758TIP3 H144666 10.289 7.694 2.969 -0.7509 -0.4244 -0.2744 +29758TIP3 H244667 10.383 7.758 2.868 0.6565 0.4069 1.5075 +29759TIP3 OH244668 10.660 1.661 1.941 0.2224 -0.5962 -0.6074 +29759TIP3 H144669 10.639 1.672 1.848 -0.0004 0.4847 -0.4461 +29759TIP3 H244670 10.735 1.718 1.956 -0.2234 -0.1626 0.0349 +29760TIP3 OH244671 0.121 3.044 21.971 0.1304 0.1835 0.5050 +29760TIP3 H144672 0.206 3.026 21.932 -0.6859 -0.4616 -1.0774 +29760TIP3 H244673 0.113 3.139 21.970 0.0125 0.2030 -1.3216 +29761TIP3 OH244674 8.004 4.505 20.899 0.6830 -0.0884 0.2879 +29761TIP3 H144675 8.056 4.583 20.882 -0.3454 0.4625 -0.4438 +29761TIP3 H244676 7.947 4.497 20.822 -0.3454 -0.6338 1.0819 +29762TIP3 OH244677 2.509 8.904 19.663 0.2726 -0.3007 -0.4286 +29762TIP3 H144678 2.549 8.988 19.686 0.0597 -0.6725 1.5004 +29762TIP3 H244679 2.420 8.910 19.698 0.2766 -1.3315 -0.2017 +29763TIP3 OH244680 5.384 11.176 22.305 -0.0708 0.3724 -0.1116 +29763TIP3 H144681 5.348 11.248 22.253 0.2143 -1.4949 -3.0933 +29763TIP3 H244682 5.312 11.151 22.363 -0.2133 2.8734 0.9457 +29764TIP3 OH244683 10.702 2.794 20.245 -0.0459 0.2065 0.4341 +29764TIP3 H144684 10.781 2.796 20.191 -0.2577 -0.6141 0.0857 +29764TIP3 H244685 10.665 2.882 20.235 0.4201 0.3616 -0.0029 +29765TIP3 OH244686 5.412 8.286 23.490 -0.2088 -0.0402 0.1817 +29765TIP3 H144687 5.408 8.238 23.573 -0.0852 -1.1882 -0.4527 +29765TIP3 H244688 5.382 8.223 23.425 1.7208 0.1189 -0.9416 +29766TIP3 OH244689 5.396 5.866 19.799 -0.1525 0.4139 0.2311 +29766TIP3 H144690 5.359 5.869 19.887 1.2846 1.7829 0.8288 +29766TIP3 H244691 5.326 5.897 19.742 -2.3404 -3.6762 0.3330 +29767TIP3 OH244692 5.717 7.948 20.071 0.2397 -0.6871 0.1371 +29767TIP3 H144693 5.805 7.949 20.107 -0.0355 -0.2349 0.8244 +29767TIP3 H244694 5.663 7.991 20.138 -0.0462 1.6228 -1.4277 +29768TIP3 OH244695 10.964 11.194 22.092 0.1165 0.2486 0.0885 +29768TIP3 H144696 10.922 11.128 22.148 -1.5742 0.3808 -0.9460 +29768TIP3 H244697 11.041 11.221 22.141 0.7467 -2.3193 0.6458 +29769TIP3 OH244698 9.260 1.153 22.971 0.9102 -0.3821 0.2377 +29769TIP3 H144699 9.289 1.200 22.893 1.1587 -1.0515 -0.0814 +29769TIP3 H244700 9.238 1.222 23.034 0.6430 0.1621 -0.4425 +29770TIP3 OH244701 2.309 8.972 23.036 0.0173 -0.0338 0.8583 +29770TIP3 H144702 2.404 8.978 23.030 0.0648 -1.3747 -0.3091 +29770TIP3 H244703 2.292 8.882 23.065 -0.8906 0.4225 1.8239 +29771TIP3 OH244704 3.916 7.339 2.019 0.6397 0.0084 -0.0952 +29771TIP3 H144705 4.002 7.314 2.054 -0.0035 -1.5989 0.4447 +29771TIP3 H244706 3.854 7.307 2.085 -0.3589 1.9252 -0.0338 +29772TIP3 OH244707 9.351 10.478 3.206 0.1831 0.4170 0.4290 +29772TIP3 H144708 9.290 10.435 3.266 0.0897 -1.2126 -0.7576 +29772TIP3 H244709 9.437 10.446 3.233 0.0960 -0.7655 -0.5883 +29773TIP3 OH244710 11.501 6.646 1.213 0.8078 -0.0482 0.2917 +29773TIP3 H144711 11.588 6.606 1.212 0.8719 -0.0164 1.6314 +29773TIP3 H244712 11.459 6.607 1.289 -0.1087 0.4386 0.0423 +29774TIP3 OH244713 9.413 6.747 22.225 0.3041 0.3885 -0.5183 +29774TIP3 H144714 9.483 6.778 22.282 1.6241 0.0685 -1.8920 +29774TIP3 H244715 9.459 6.704 22.153 -1.3312 -2.6954 0.0965 +29775TIP3 OH244716 9.214 11.128 3.364 -0.1987 0.3881 -0.3054 +29775TIP3 H144717 9.131 11.149 3.408 -0.7809 -2.3709 0.1034 +29775TIP3 H244718 9.208 11.173 3.280 -2.3376 -0.0456 -0.4484 +29776TIP3 OH244719 6.312 5.253 20.267 -0.4659 0.6493 -0.0412 +29776TIP3 H144720 6.242 5.189 20.250 -1.3459 1.0249 1.8950 +29776TIP3 H244721 6.266 5.336 20.278 0.5732 1.4562 -1.4064 +29777TIP3 OH244722 7.448 11.172 3.871 0.6344 0.0491 0.0659 +29777TIP3 H144723 7.419 11.131 3.790 0.2380 1.7262 -0.6688 +29777TIP3 H244724 7.395 11.130 3.939 0.2754 -0.6837 -0.6483 +29778TIP3 OH244725 1.595 2.729 0.761 0.0165 -0.5125 -0.6110 +29778TIP3 H144726 1.621 2.819 0.781 0.3027 -0.7198 -0.0171 +29778TIP3 H244727 1.637 2.709 0.678 -0.2428 -0.0193 -0.8639 +29779TIP3 OH244728 7.804 0.553 1.131 0.0170 -0.4264 -0.7190 +29779TIP3 H144729 7.869 0.486 1.109 0.7538 0.4932 -1.4010 +29779TIP3 H244730 7.771 0.583 1.046 -0.9066 -0.4933 -0.3937 +29780TIP3 OH244731 1.133 8.970 22.095 -0.0687 0.4532 0.2814 +29780TIP3 H144732 1.142 9.039 22.029 1.1467 -0.5586 -0.6628 +29780TIP3 H244733 1.216 8.973 22.143 -0.0798 -0.2261 0.3494 +29781TIP3 OH244734 11.339 7.011 1.165 -0.3239 -0.4697 -0.7058 +29781TIP3 H144735 11.367 6.922 1.142 -0.5977 -1.3221 1.9401 +29781TIP3 H244736 11.368 7.023 1.255 2.3210 3.3116 -1.8364 +29782TIP3 OH244737 7.388 9.452 21.707 0.0884 -0.4173 -0.1318 +29782TIP3 H144738 7.368 9.545 21.708 1.6959 0.0270 -1.9945 +29782TIP3 H244739 7.311 9.410 21.745 -0.0333 1.7206 2.2582 +29783TIP3 OH244740 3.053 7.719 3.421 -0.1748 -0.1220 -0.1114 +29783TIP3 H144741 3.036 7.677 3.506 -1.5556 0.5309 -0.0470 +29783TIP3 H244742 2.974 7.703 3.370 -0.2585 1.4190 -0.4895 +29784TIP3 OH244743 10.615 0.850 21.424 -0.3132 -0.1925 -0.6182 +29784TIP3 H144744 10.621 0.933 21.376 0.6972 0.5648 0.7643 +29784TIP3 H244745 10.694 0.846 21.477 -0.1143 -2.2728 -0.9643 +29785TIP3 OH244746 11.427 6.881 21.399 0.1786 0.2027 -0.4147 +29785TIP3 H144747 11.460 6.885 21.310 -1.3270 -0.2274 -1.0248 +29785TIP3 H244748 11.411 6.787 21.415 2.7337 -0.0649 1.2350 +29786TIP3 OH244749 11.362 10.948 1.411 0.0676 0.4075 0.1800 +29786TIP3 H144750 11.402 11.014 1.468 -1.5841 0.3284 1.4927 +29786TIP3 H244751 11.406 10.960 1.326 2.2429 0.8536 1.2864 +29787TIP3 OH244752 9.517 3.251 3.649 0.5044 0.8181 0.1899 +29787TIP3 H144753 9.547 3.212 3.567 0.8604 1.0901 0.1936 +29787TIP3 H244754 9.422 3.239 3.647 0.4108 1.6348 -0.6749 +29788TIP3 OH244755 1.953 0.234 2.379 0.0098 -0.1921 -0.2721 +29788TIP3 H144756 1.887 0.286 2.332 0.6586 1.3024 0.4123 +29788TIP3 H244757 1.930 0.243 2.471 -0.1110 -1.5067 -0.1564 +29789TIP3 OH244758 9.756 9.527 1.282 -0.5981 -0.0512 0.0917 +29789TIP3 H144759 9.709 9.568 1.355 -1.4348 -0.5261 -0.1610 +29789TIP3 H244760 9.821 9.592 1.256 -0.1984 0.0688 1.3350 +29790TIP3 OH244761 0.718 2.428 1.172 -0.2291 0.3204 0.3629 +29790TIP3 H144762 0.643 2.373 1.148 0.7349 -1.0408 0.3525 +29790TIP3 H244763 0.704 2.510 1.123 -2.2205 0.5124 1.1664 +29791TIP3 OH244764 0.926 6.307 0.411 0.2314 0.1287 -0.3704 +29791TIP3 H144765 0.961 6.250 0.479 0.6172 -0.2494 -0.8807 +29791TIP3 H244766 0.898 6.247 0.341 -1.8849 0.3675 0.2080 +29792TIP3 OH244767 11.190 3.210 2.621 -0.3597 0.2973 0.3299 +29792TIP3 H144768 11.236 3.230 2.539 0.6176 -0.9961 0.5225 +29792TIP3 H244769 11.108 3.169 2.593 -0.6190 1.0322 -0.0035 +29793TIP3 OH244770 11.699 3.223 23.247 -0.2434 -0.6488 0.4660 +29793TIP3 H144771 11.641 3.200 23.175 -0.3542 -0.5508 0.5258 +29793TIP3 H244772 11.659 3.299 23.288 -0.0988 -0.6081 0.5351 +29794TIP3 OH244773 5.371 0.187 2.813 -0.4076 0.4091 0.2796 +29794TIP3 H144774 5.461 0.152 2.813 -0.3254 0.3979 3.0121 +29794TIP3 H244775 5.383 0.282 2.803 -0.1559 0.3342 -0.1790 +29795TIP3 OH244776 8.139 7.026 21.574 -0.1159 -0.3174 0.2580 +29795TIP3 H144777 8.054 7.062 21.548 -0.7189 -2.3351 -0.8038 +29795TIP3 H244778 8.202 7.095 21.551 -1.0583 -0.3425 -2.9342 +29796TIP3 OH244779 7.998 9.752 21.958 -0.1231 0.0511 -0.3219 +29796TIP3 H144780 8.020 9.763 21.866 1.1592 -0.8993 -0.1596 +29796TIP3 H244781 8.034 9.666 21.981 -0.9030 0.0330 0.9255 +29797TIP3 OH244782 10.872 6.921 1.548 -0.0440 -0.0622 0.1463 +29797TIP3 H144783 10.841 6.831 1.538 1.5834 -0.6247 -0.1276 +29797TIP3 H244784 10.891 6.929 1.642 -1.2238 0.3832 0.3698 +29798TIP3 OH244785 3.651 8.697 20.372 -0.4579 -0.4482 0.5179 +29798TIP3 H144786 3.691 8.769 20.323 -0.3815 -0.9873 -0.2107 +29798TIP3 H244787 3.628 8.737 20.456 -0.3001 0.3987 0.1745 +29799TIP3 OH244788 1.178 2.411 19.242 0.3748 0.6681 -0.4137 +29799TIP3 H144789 1.238 2.378 19.176 -0.1742 0.0734 -0.6304 +29799TIP3 H244790 1.155 2.334 19.295 -0.1215 0.9003 -0.2835 +29800TIP3 OH244791 2.790 9.266 3.228 0.7585 -0.0097 -0.2995 +29800TIP3 H144792 2.780 9.252 3.133 -0.2847 0.8826 -0.3427 +29800TIP3 H244793 2.708 9.234 3.265 1.1622 -0.3529 0.3131 +29801TIP3 OH244794 6.111 2.906 23.085 0.3885 0.0560 0.3304 +29801TIP3 H144795 6.086 2.993 23.115 1.6980 0.3884 0.5145 +29801TIP3 H244796 6.117 2.854 23.165 -2.2259 -0.7349 0.0738 +29802TIP3 OH244797 4.759 1.624 1.535 0.2628 0.5777 -0.4189 +29802TIP3 H144798 4.753 1.562 1.608 -0.4612 -0.9854 -1.7255 +29802TIP3 H244799 4.760 1.710 1.577 -1.3068 -0.1912 1.4085 +29803TIP3 OH244800 10.166 6.588 0.366 0.0703 -0.1335 0.2824 +29803TIP3 H144801 10.182 6.512 0.423 -0.4197 -0.5823 -0.1739 +29803TIP3 H244802 10.130 6.654 0.425 0.9850 -0.0635 0.7861 +29804TIP3 OH244803 10.174 4.546 0.126 0.1019 0.2587 -0.0329 +29804TIP3 H144804 10.188 4.458 0.158 -1.0838 -1.3288 -3.3839 +29804TIP3 H244805 10.116 4.587 0.190 0.8989 -1.2273 1.7239 +29805TIP3 OH244806 11.051 11.666 20.892 0.7366 -0.1394 0.6697 +29805TIP3 H144807 11.034 11.751 20.851 0.6637 -0.4625 0.0144 +29805TIP3 H244808 10.993 11.663 20.968 0.2188 0.0981 0.2841 +29806TIP3 OH244809 7.361 6.668 0.295 0.2786 -0.1377 0.2707 +29806TIP3 H144810 7.287 6.709 0.341 0.4416 -1.1032 1.4576 +29806TIP3 H244811 7.366 6.580 0.333 2.1116 -0.0526 0.3016 +29807TIP3 OH244812 9.659 1.627 3.770 0.2021 -0.6223 -0.3295 +29807TIP3 H144813 9.566 1.631 3.792 0.0017 2.0073 -1.2221 +29807TIP3 H244814 9.704 1.636 3.854 -0.4680 2.2018 -0.1729 +29808TIP3 OH244815 1.553 0.475 1.714 0.4705 -0.2329 0.3294 +29808TIP3 H144816 1.462 0.450 1.731 0.2402 0.3536 -0.0334 +29808TIP3 H244817 1.574 0.431 1.632 0.1188 0.5970 -0.2203 +29809TIP3 OH244818 11.645 7.175 0.528 -0.0388 0.3793 -0.7360 +29809TIP3 H144819 11.628 7.199 0.619 1.9784 -1.2216 0.1388 +29809TIP3 H244820 11.563 7.133 0.499 -0.0774 -0.8987 1.0250 +29810TIP3 OH244821 10.763 4.176 4.452 -0.7514 -0.2596 -0.3057 +29810TIP3 H144822 10.814 4.107 4.496 -2.0283 -1.7831 -1.1315 +29810TIP3 H244823 10.684 4.185 4.505 -0.3762 0.9804 0.0829 +29811TIP3 OH244824 10.738 7.483 20.444 0.3831 0.1398 0.2990 +29811TIP3 H144825 10.730 7.469 20.539 0.9791 -0.7298 0.2325 +29811TIP3 H244826 10.831 7.468 20.426 0.0649 -0.8514 -0.5968 +29812TIP3 OH244827 11.432 10.300 22.997 0.4059 0.4401 -0.5313 +29812TIP3 H144828 11.411 10.214 22.961 -1.3032 0.6428 -0.1018 +29812TIP3 H244829 11.472 10.348 22.924 -1.5256 0.3144 -1.7380 +29813TIP3 OH244830 5.604 7.496 5.087 0.3303 0.1712 0.4746 +29813TIP3 H144831 5.540 7.426 5.103 0.6972 0.0807 1.6919 +29813TIP3 H244832 5.564 7.574 5.126 0.1142 0.5597 -0.4943 +29814TIP3 OH244833 1.627 1.435 2.079 -0.3979 -0.2525 0.3730 +29814TIP3 H144834 1.708 1.385 2.085 -0.5642 -0.5949 -0.2066 +29814TIP3 H244835 1.603 1.431 1.987 -1.2448 -0.4236 0.5949 +29815TIP3 OH244836 7.891 2.243 1.623 -0.2926 -0.1073 0.6304 +29815TIP3 H144837 7.923 2.333 1.625 1.1986 -0.6137 1.0484 +29815TIP3 H244838 7.810 2.247 1.572 0.4983 1.2464 -0.5993 +29816TIP3 OH244839 5.670 11.567 1.555 -0.2219 0.2972 0.3693 +29816TIP3 H144840 5.673 11.511 1.477 2.0423 -2.2864 2.1257 +29816TIP3 H244841 5.680 11.656 1.520 1.7331 -0.8141 -2.2684 +29817TIP3 OH244842 6.111 0.198 21.865 0.2703 -0.1034 0.3453 +29817TIP3 H144843 6.153 0.139 21.802 0.1353 -0.0068 0.1665 +29817TIP3 H244844 6.021 0.207 21.833 0.4538 0.6816 0.0318 +29818TIP3 OH244845 3.485 3.987 0.154 0.0044 -0.2186 0.2147 +29818TIP3 H144846 3.562 4.007 0.100 0.5813 0.5652 1.3011 +29818TIP3 H244847 3.415 4.041 0.117 0.5445 0.7735 0.5995 +29819TIP3 OH244848 0.589 6.288 2.223 0.0717 -0.4584 0.2951 +29819TIP3 H144849 0.571 6.295 2.317 1.4436 0.7326 0.4935 +29819TIP3 H244850 0.596 6.194 2.207 -0.7633 -0.7012 1.2604 +29820TIP3 OH244851 0.638 7.182 0.503 -0.2595 -0.7790 0.3437 +29820TIP3 H144852 0.712 7.177 0.443 0.6345 -2.7166 1.5384 +29820TIP3 H244853 0.659 7.254 0.562 -0.8834 0.7716 -1.2351 +29821TIP3 OH244854 5.403 6.476 3.181 -0.0330 0.3404 0.2699 +29821TIP3 H144855 5.331 6.514 3.231 -0.4828 0.9579 -0.8199 +29821TIP3 H244856 5.361 6.418 3.118 0.2927 1.5609 -1.1335 +29822TIP3 OH244857 3.679 7.456 20.963 0.6283 -0.2504 -0.5697 +29822TIP3 H144858 3.743 7.511 21.009 0.9464 -0.1166 -1.1704 +29822TIP3 H244859 3.727 7.377 20.941 -0.2060 -1.4581 1.5968 +29823TIP3 OH244860 0.843 3.084 19.774 0.0752 0.2528 0.5758 +29823TIP3 H144861 0.811 3.093 19.684 -0.3863 -0.7237 0.6328 +29823TIP3 H244862 0.838 3.173 19.810 -1.7844 0.2910 0.3075 +29824TIP3 OH244863 2.889 7.262 1.369 -0.0271 -0.4948 0.0885 +29824TIP3 H144864 2.842 7.208 1.305 -1.2875 0.5639 0.1029 +29824TIP3 H244865 2.844 7.246 1.452 0.5030 -0.5043 0.3816 +29825TIP3 OH244866 8.343 10.875 21.915 0.5326 -0.3750 0.4021 +29825TIP3 H144867 8.319 10.967 21.924 -0.5020 -0.4863 -0.9111 +29825TIP3 H244868 8.433 10.870 21.946 1.0019 1.2873 -0.5988 +29826TIP3 OH244869 2.685 3.647 23.478 0.3103 -0.0424 -0.0494 +29826TIP3 H144870 2.766 3.663 23.525 0.6209 0.1378 -0.6327 +29826TIP3 H244871 2.619 3.638 23.546 0.5177 1.4826 0.3954 +29827TIP3 OH244872 4.312 9.417 22.030 -0.0804 -0.3972 0.1163 +29827TIP3 H144873 4.312 9.338 21.975 -0.4706 0.1803 -0.7383 +29827TIP3 H244874 4.297 9.489 21.968 0.6206 0.3852 0.8360 +29828TIP3 OH244875 8.485 0.730 19.360 -0.7249 -0.0602 -0.1704 +29828TIP3 H144876 8.463 0.654 19.413 -1.3071 0.0641 -0.2234 +29828TIP3 H244877 8.417 0.733 19.293 -0.9871 0.7826 0.1187 +29829TIP3 OH244878 2.075 5.504 20.290 -0.1487 0.0223 -0.2108 +29829TIP3 H144879 2.154 5.460 20.258 0.3771 0.3834 0.5668 +29829TIP3 H244880 2.044 5.448 20.361 0.0821 0.4916 0.2670 +29830TIP3 OH244881 3.831 6.964 23.373 -0.1834 -0.1105 0.7190 +29830TIP3 H144882 3.880 6.968 23.292 -1.0243 -0.9965 0.1459 +29830TIP3 H244883 3.756 7.023 23.359 -0.6474 -0.7173 0.6188 +29831TIP3 OH244884 9.548 11.046 22.792 -0.1452 0.2720 -0.0769 +29831TIP3 H144885 9.499 10.965 22.804 -0.1159 -0.1999 -2.5050 +29831TIP3 H244886 9.615 11.044 22.860 -1.7652 -0.3945 1.5764 +29832TIP3 OH244887 2.965 8.782 21.676 -0.2354 -0.0456 -0.0345 +29832TIP3 H144888 3.043 8.727 21.668 -0.2942 0.1518 -2.7211 +29832TIP3 H244889 2.897 8.735 21.628 -0.8111 1.3976 -0.6890 +29833TIP3 OH244890 1.934 7.261 19.784 0.4003 0.1122 -0.4431 +29833TIP3 H144891 2.012 7.259 19.728 0.5290 -1.9016 -0.2338 +29833TIP3 H244892 1.861 7.275 19.723 0.6514 -0.9480 -1.0057 +29834TIP3 OH244893 0.062 6.151 21.316 0.5876 0.7954 -0.1373 +29834TIP3 H144894 0.122 6.126 21.386 1.2241 0.5732 -0.7477 +29834TIP3 H244895 0.040 6.068 21.273 -2.1996 0.4962 1.6266 +29835TIP3 OH244896 8.780 8.513 0.118 0.1175 -0.5855 0.4685 +29835TIP3 H144897 8.765 8.560 0.201 -1.5631 -0.5506 0.1749 +29835TIP3 H244898 8.787 8.583 0.053 -0.2249 -0.6625 0.3474 +29836TIP3 OH244899 3.276 5.362 3.231 -0.4729 0.4617 0.1701 +29836TIP3 H144900 3.325 5.336 3.152 -0.1300 -0.3629 0.6419 +29836TIP3 H244901 3.229 5.441 3.204 1.7778 1.8247 -0.0589 +29837TIP3 OH244902 9.910 5.056 0.061 0.1863 0.0359 0.0661 +29837TIP3 H144903 9.877 5.139 0.095 0.8207 -0.0645 0.9685 +29837TIP3 H244904 9.986 5.036 0.117 1.3802 -0.0659 -1.5155 +29838TIP3 OH244905 0.706 10.784 0.328 0.3242 0.4374 -0.3681 +29838TIP3 H144906 0.637 10.851 0.326 0.3008 0.4040 -1.3194 +29838TIP3 H244907 0.788 10.834 0.327 0.3938 0.5373 2.5029 +29839TIP3 OH244908 8.649 0.663 19.748 0.5594 0.3683 -0.3427 +29839TIP3 H144909 8.578 0.672 19.811 0.7246 0.7421 -0.2079 +29839TIP3 H244910 8.609 0.617 19.674 0.5727 -0.7907 0.3586 +29840TIP3 OH244911 2.248 9.662 2.999 0.0171 -0.1006 0.3607 +29840TIP3 H144912 2.246 9.726 2.928 -0.2280 0.8267 1.1881 +29840TIP3 H244913 2.171 9.608 2.985 -1.2322 1.4128 1.0968 +29841TIP3 OH244914 8.197 3.329 21.229 -0.1839 -0.3765 0.3879 +29841TIP3 H144915 8.168 3.420 21.238 -1.4822 -0.6661 -0.5724 +29841TIP3 H244916 8.187 3.292 21.317 -0.5286 0.1595 0.5799 +29842TIP3 OH244917 3.704 9.895 0.917 -0.0869 0.0272 0.1500 +29842TIP3 H144918 3.791 9.876 0.951 -0.6535 -0.2963 1.4889 +29842TIP3 H244919 3.684 9.982 0.951 -0.0892 0.3329 -0.6026 +29843TIP3 OH244920 8.464 3.922 22.635 -0.1711 -0.6307 -0.2521 +29843TIP3 H144921 8.553 3.927 22.672 -1.1081 -0.3994 2.1388 +29843TIP3 H244922 8.414 3.874 22.701 -2.6534 2.3468 0.2169 +29844TIP3 OH244923 11.073 7.040 1.184 0.1263 0.8176 0.1400 +29844TIP3 H144924 11.082 6.946 1.202 -1.7774 0.4765 -0.4587 +29844TIP3 H244925 11.160 7.066 1.153 0.7896 -0.6666 0.6255 +29845TIP3 OH244926 7.498 1.085 21.536 0.5299 -0.1913 -0.0545 +29845TIP3 H144927 7.551 1.025 21.587 -0.0118 -0.7061 -0.0879 +29845TIP3 H244928 7.561 1.146 21.497 1.1199 -0.9851 -0.3510 +29846TIP3 OH244929 2.042 8.426 3.327 -0.1893 -0.3218 -0.8784 +29846TIP3 H144930 2.101 8.452 3.256 1.1472 -0.1862 0.2498 +29846TIP3 H244931 2.041 8.330 3.324 2.5175 -0.4857 0.9473 +29847TIP3 OH244932 8.641 10.320 3.282 -0.1293 0.1265 0.0833 +29847TIP3 H144933 8.547 10.332 3.296 -0.5159 -2.5996 0.3164 +29847TIP3 H244934 8.648 10.242 3.228 2.0335 -0.0895 0.5683 +29848TIP3 OH244935 2.243 0.611 22.891 0.1561 -0.3114 0.5603 +29848TIP3 H144936 2.304 0.592 22.962 -0.8052 -0.3883 1.3675 +29848TIP3 H244937 2.157 0.591 22.926 -0.2255 -2.2556 -1.2373 +29849TIP3 OH244938 7.117 10.434 2.679 -0.2969 0.2717 0.1368 +29849TIP3 H144939 7.069 10.424 2.597 -0.4075 2.6089 -0.1627 +29849TIP3 H244940 7.201 10.472 2.652 -0.4866 1.4339 1.1084 +29850TIP3 OH244941 1.076 7.097 1.381 0.0242 0.6802 0.4549 +29850TIP3 H144942 1.085 7.001 1.380 1.0375 0.7623 0.8197 +29850TIP3 H244943 0.988 7.113 1.347 0.2808 -0.3322 -0.7666 +29851TIP3 OH244944 10.421 2.879 1.881 -0.1665 0.0743 0.1698 +29851TIP3 H144945 10.345 2.892 1.824 0.9970 -2.5615 -2.2561 +29851TIP3 H244946 10.400 2.801 1.931 -0.5077 1.4765 2.3219 +29852TIP3 OH244947 0.802 8.580 20.774 -0.4802 -0.0904 0.0570 +29852TIP3 H144948 0.846 8.661 20.799 -0.5710 -0.1639 0.4601 +29852TIP3 H244949 0.800 8.582 20.678 -1.2890 0.8202 0.0846 +29853TIP3 OH244950 8.236 11.341 0.961 0.5324 0.0780 -0.0121 +29853TIP3 H144951 8.212 11.351 0.869 1.2810 1.3121 -0.0827 +29853TIP3 H244952 8.329 11.318 0.960 0.4322 -0.3804 0.4295 +29854TIP3 OH244953 7.655 4.415 3.489 0.3131 0.4980 0.6181 +29854TIP3 H144954 7.628 4.341 3.543 0.1678 -0.3756 -0.6143 +29854TIP3 H244955 7.585 4.480 3.501 -0.1010 0.0107 0.8804 +29855TIP3 OH244956 9.232 2.679 1.195 0.4598 -0.1194 -0.6652 +29855TIP3 H144957 9.148 2.641 1.220 -0.1288 -0.4413 -2.8954 +29855TIP3 H244958 9.267 2.717 1.276 -0.7654 -1.9292 0.7918 +29856TIP3 OH244959 4.002 7.518 1.802 0.6827 -0.0866 -0.2396 +29856TIP3 H144960 3.975 7.471 1.880 -0.4931 1.4224 0.3027 +29856TIP3 H244961 3.924 7.520 1.746 0.8458 0.7633 -0.4585 +29857TIP3 OH244962 6.511 5.732 19.887 -0.9507 0.2139 0.3333 +29857TIP3 H144963 6.450 5.751 19.958 0.0404 1.0665 1.0019 +29857TIP3 H244964 6.514 5.813 19.836 0.7724 0.7611 1.2271 +29858TIP3 OH244965 1.941 5.382 20.500 -0.0785 0.7231 -0.6512 +29858TIP3 H144966 1.956 5.416 20.589 -0.5348 0.8408 -0.6208 +29858TIP3 H244967 1.911 5.292 20.513 -0.4294 0.8362 -0.6745 +29859TIP3 OH244968 9.358 11.635 20.456 0.5659 0.3134 -0.1997 +29859TIP3 H144969 9.426 11.575 20.424 -1.1455 -1.8450 -0.0391 +29859TIP3 H244970 9.334 11.600 20.542 -2.1844 -0.3576 -1.1351 +29860TIP3 OH244971 6.761 7.900 2.514 0.1267 0.1644 0.3214 +29860TIP3 H144972 6.813 7.842 2.459 -0.7210 -0.5076 0.2083 +29860TIP3 H244973 6.812 7.981 2.519 0.3526 0.1371 -1.2182 +29861TIP3 OH244974 0.177 11.718 21.245 0.0154 -0.2167 0.1117 +29861TIP3 H144975 0.224 11.710 21.162 0.1725 0.5824 0.1112 +29861TIP3 H244976 0.181 11.631 21.284 1.2737 -0.2310 -0.0138 +29862TIP3 OH244977 5.958 10.888 2.272 -0.0205 0.4942 -0.5532 +29862TIP3 H144978 5.955 10.978 2.239 0.6553 -0.4890 -3.5298 +29862TIP3 H244979 5.909 10.837 2.207 0.7635 -1.5018 0.3530 +29863TIP3 OH244980 6.195 0.586 20.157 -0.1753 -0.3479 -0.6454 +29863TIP3 H144981 6.150 0.510 20.195 -0.2158 0.1686 0.3674 +29863TIP3 H244982 6.149 0.602 20.075 -0.9083 -0.7108 -0.3178 +29864TIP3 OH244983 1.889 5.566 19.436 -0.2886 -0.3744 -0.0068 +29864TIP3 H144984 1.798 5.539 19.446 -0.6566 0.6323 -0.5421 +29864TIP3 H244985 1.884 5.655 19.401 0.9081 -1.2107 -2.4796 +29865TIP3 OH244986 11.677 10.593 21.534 0.0323 -0.0623 0.1314 +29865TIP3 H144987 11.583 10.575 21.533 -0.2481 1.2786 -0.6249 +29865TIP3 H244988 11.698 10.613 21.443 1.0693 -0.3893 0.2884 +29866TIP3 OH244989 9.358 3.677 3.266 0.2710 0.4416 -0.5218 +29866TIP3 H144990 9.363 3.683 3.171 0.4007 0.0031 -0.5409 +29866TIP3 H244991 9.344 3.768 3.294 0.8471 0.6548 -0.9136 +29867TIP3 OH244992 4.442 3.727 19.268 0.5708 0.2588 -0.3442 +29867TIP3 H144993 4.438 3.662 19.199 -0.5543 0.6345 -0.6542 +29867TIP3 H244994 4.392 3.802 19.234 1.5055 1.1387 0.1521 +29868TIP3 OH244995 9.634 6.942 1.825 -0.0541 -0.4626 -0.0024 +29868TIP3 H144996 9.566 6.980 1.769 -1.8171 -1.0151 1.6619 +29868TIP3 H244997 9.598 6.858 1.852 1.4577 -0.9195 0.6490 +29869TIP3 OH244998 8.108 10.499 0.129 0.6878 0.2993 -0.4815 +29869TIP3 H144999 8.095 10.576 0.184 -0.5677 -1.2068 1.4652 +29869TIP3 H245000 8.030 10.445 0.144 1.2736 -1.1308 -2.1969 +29870TIP3 OH245001 5.014 1.110 2.931 -0.0914 0.4513 0.0398 +29870TIP3 H145002 5.060 1.192 2.953 -2.1786 1.6286 0.2431 +29870TIP3 H245003 4.927 1.138 2.902 -0.5701 -1.6688 -0.7382 +29871TIP3 OH245004 1.930 0.409 21.675 -0.2653 0.6404 -0.1453 +29871TIP3 H145005 1.862 0.458 21.722 0.0592 0.4415 0.5542 +29871TIP3 H245006 1.924 0.320 21.711 -0.2127 0.4082 -0.7088 +29872TIP3 OH245007 0.236 0.864 22.390 0.3021 0.1677 0.8957 +29872TIP3 H145008 0.332 0.871 22.394 0.3326 0.6278 -0.2708 +29872TIP3 H245009 0.207 0.952 22.365 -0.1806 -0.6538 -1.8462 +29873TIP3 OH245010 1.917 11.505 21.965 0.2789 0.1315 0.1639 +29873TIP3 H145011 1.901 11.485 21.872 1.9320 -0.3492 -0.0505 +29873TIP3 H245012 1.862 11.442 22.012 -2.4147 1.9087 -0.4145 +29874TIP3 OH245013 1.584 7.122 20.154 0.0824 -0.2989 0.1306 +29874TIP3 H145014 1.668 7.075 20.147 -0.4507 -1.0906 -1.7995 +29874TIP3 H245015 1.523 7.067 20.104 -1.6094 0.2406 1.5399 +29875TIP3 OH245016 5.035 1.240 21.605 -0.1237 0.3151 0.3107 +29875TIP3 H145017 4.995 1.163 21.565 -1.5044 0.1996 1.8016 +29875TIP3 H245018 5.040 1.304 21.534 0.2975 -0.8652 -0.7505 +29876TIP3 OH245019 2.708 5.873 0.704 -0.1656 0.0296 0.3762 +29876TIP3 H145020 2.775 5.843 0.766 -0.4100 -1.0576 0.1318 +29876TIP3 H245021 2.627 5.872 0.754 -0.3307 -0.6600 0.1095 +29877TIP3 OH245022 9.450 10.484 2.221 -0.5607 -0.1110 0.1420 +29877TIP3 H145023 9.388 10.549 2.255 0.0833 0.3904 0.3836 +29877TIP3 H245024 9.498 10.454 2.298 -0.0640 -0.0189 -0.1291 +29878TIP3 OH245025 11.277 6.071 2.075 -0.2269 -0.4820 0.1350 +29878TIP3 H145026 11.197 6.043 2.119 -0.1483 -2.2497 -0.7493 +29878TIP3 H245027 11.306 5.994 2.026 3.0392 -0.5377 1.8831 +29879TIP3 OH245028 1.929 1.165 0.678 -0.2180 0.3866 0.1649 +29879TIP3 H145029 1.974 1.084 0.655 -1.5294 -0.1202 -0.7527 +29879TIP3 H245030 1.968 1.231 0.622 -0.1090 0.1029 -0.0953 +29880TIP3 OH245031 7.296 4.615 20.432 0.2369 0.1009 0.3852 +29880TIP3 H145032 7.214 4.574 20.403 0.1373 1.3959 -1.3658 +29880TIP3 H245033 7.317 4.571 20.514 -1.7837 -0.8261 0.4749 +29881TIP3 OH245034 9.775 1.881 3.051 -0.2589 0.5394 0.7153 +29881TIP3 H145035 9.852 1.937 3.048 -1.4211 2.2116 0.4358 +29881TIP3 H245036 9.765 1.859 3.143 -0.1057 1.3183 0.9307 +29882TIP3 OH245037 2.225 6.962 2.613 -0.1315 -1.0715 -0.0306 +29882TIP3 H145038 2.207 7.050 2.646 0.0270 -0.9566 -0.2463 +29882TIP3 H245039 2.306 6.972 2.563 -0.3650 -1.2455 -0.4479 +29883TIP3 OH245040 10.465 9.656 22.576 0.5076 0.2774 0.0331 +29883TIP3 H145041 10.486 9.683 22.665 -0.7530 1.5035 -0.0085 +29883TIP3 H245042 10.435 9.565 22.585 2.2608 -0.2920 0.5501 +29884TIP3 OH245043 5.802 6.508 4.166 -0.1490 -0.4819 0.1981 +29884TIP3 H145044 5.893 6.483 4.147 -0.0591 -0.8998 1.1264 +29884TIP3 H245045 5.810 6.574 4.235 -0.4650 0.9726 -1.1155 +29885TIP3 OH245046 11.629 11.387 0.226 0.3960 0.2599 0.6843 +29885TIP3 H145047 11.628 11.291 0.219 -3.5926 0.1753 -0.3405 +29885TIP3 H245048 11.687 11.415 0.156 0.6392 -1.4242 0.1606 +29886TIP3 OH245049 6.900 1.942 20.572 -0.0802 -0.2060 -0.1824 +29886TIP3 H145050 6.852 1.931 20.490 0.1878 0.6967 -0.4741 +29886TIP3 H245051 6.947 2.025 20.561 -0.4351 0.1747 1.0766 +29887TIP3 OH245052 11.217 5.539 22.699 -0.2862 0.0546 0.2444 +29887TIP3 H145053 11.252 5.500 22.619 -0.0742 0.2529 0.2386 +29887TIP3 H245054 11.123 5.522 22.695 -0.2094 -0.3552 0.1882 +29888TIP3 OH245055 8.849 3.879 22.693 0.2409 -0.1132 -0.1432 +29888TIP3 H145056 8.847 3.973 22.672 -0.8048 0.1584 1.0574 +29888TIP3 H245057 8.910 3.842 22.629 -0.4131 1.1542 -1.5765 +29889TIP3 OH245058 2.360 4.138 1.080 0.0230 -0.0694 -0.0091 +29889TIP3 H145059 2.376 4.062 1.024 -1.0484 -1.8466 1.9406 +29889TIP3 H245060 2.413 4.208 1.042 -0.1423 -1.3201 -2.8066 +29890TIP3 OH245061 7.185 10.694 3.151 0.0528 -0.1961 0.0809 +29890TIP3 H145062 7.216 10.765 3.207 -3.0104 1.8321 -0.5792 +29890TIP3 H245063 7.212 10.718 3.063 -0.8587 0.1238 -0.1246 +29891TIP3 OH245064 9.698 9.832 2.233 0.1569 -0.1590 0.5184 +29891TIP3 H145065 9.632 9.819 2.165 1.2409 1.4702 -0.9383 +29891TIP3 H245066 9.648 9.847 2.313 -1.2220 0.2354 -0.3833 +29892TIP3 OH245067 4.931 3.398 21.345 -0.0235 -0.0653 -0.0453 +29892TIP3 H145068 4.874 3.418 21.419 0.0464 -0.7308 0.1910 +29892TIP3 H245069 4.888 3.439 21.270 -0.0736 0.6558 0.3637 +29893TIP3 OH245070 2.342 2.370 21.280 0.6807 -0.1931 -0.4366 +29893TIP3 H145071 2.258 2.376 21.236 -0.1108 -1.2812 0.8544 +29893TIP3 H245072 2.342 2.443 21.342 -0.0679 -1.1623 0.7455 +29894TIP3 OH245073 4.362 9.113 0.787 0.4499 0.3179 -0.0346 +29894TIP3 H145074 4.427 9.049 0.817 0.5514 0.4157 -0.0470 +29894TIP3 H245075 4.307 9.128 0.863 -0.8445 -1.3304 -0.5920 +29895TIP3 OH245076 8.358 5.926 23.496 -0.3679 0.0727 0.0022 +29895TIP3 H145077 8.277 5.951 23.452 -0.3597 -1.3894 -0.9121 +29895TIP3 H245078 8.401 6.009 23.518 -0.8833 0.8637 -1.8222 +29896TIP3 OH245079 3.253 2.802 22.297 0.0252 0.4293 -0.4071 +29896TIP3 H145080 3.185 2.764 22.240 0.3441 0.8078 -1.0491 +29896TIP3 H245081 3.231 2.895 22.301 -0.2417 0.3355 0.4484 +29897TIP3 OH245082 3.512 9.538 3.076 -0.1947 0.0326 -0.0771 +29897TIP3 H145083 3.456 9.587 3.137 1.6155 0.6121 1.2061 +29897TIP3 H245084 3.488 9.572 2.989 0.0095 2.2157 0.6635 +29898TIP3 OH245085 9.839 6.508 2.543 -0.2369 0.0905 0.4064 +29898TIP3 H145086 9.873 6.445 2.481 -0.5643 1.4283 -1.2032 +29898TIP3 H245087 9.861 6.593 2.506 -1.2906 0.9448 1.6387 +29899TIP3 OH245088 2.644 6.216 22.415 1.4635 -0.5385 -0.9933 +29899TIP3 H145089 2.569 6.161 22.434 1.7589 -1.5883 -2.6795 +29899TIP3 H245090 2.626 6.298 22.462 -0.0042 -1.2836 -0.1828 +29900TIP3 OH245091 4.995 1.454 21.432 0.5546 0.0904 -0.1887 +29900TIP3 H145092 4.921 1.448 21.372 0.0439 0.0443 0.4318 +29900TIP3 H245093 5.003 1.548 21.450 -1.9502 -0.1055 2.8455 +29901TIP3 OH245094 8.582 4.396 23.076 0.4764 0.0287 -0.1854 +29901TIP3 H145095 8.552 4.305 23.067 -1.2090 0.5735 -0.4802 +29901TIP3 H245096 8.501 4.448 23.075 1.2691 1.4211 1.6863 +29902TIP3 OH245097 1.928 7.953 1.173 0.7296 -0.4375 0.4172 +29902TIP3 H145098 1.853 7.944 1.233 0.3768 -1.6641 -0.1715 +29902TIP3 H245099 1.902 8.022 1.112 0.6996 0.1593 1.0896 +29903TIP3 OH245100 2.954 10.987 22.826 0.5102 0.1834 -0.7587 +29903TIP3 H145101 2.977 11.075 22.797 3.3502 -0.6593 -1.3036 +29903TIP3 H245102 3.006 10.973 22.905 -1.0902 -0.5077 0.2391 +29904TIP3 OH245103 1.210 7.114 23.148 0.1712 0.2707 -0.1920 +29904TIP3 H145104 1.119 7.103 23.178 0.2178 -0.0674 -0.1721 +29904TIP3 H245105 1.242 7.190 23.198 0.0440 0.1077 0.1406 +29905TIP3 OH245106 3.127 7.062 4.284 0.3336 -0.2669 -0.2855 +29905TIP3 H145107 3.050 7.084 4.337 0.2175 -0.6989 -0.2759 +29905TIP3 H245108 3.184 7.138 4.295 -0.2823 0.2675 -0.6647 +29906TIP3 OH245109 6.155 1.815 1.953 -0.0957 0.9702 -0.0938 +29906TIP3 H145110 6.074 1.817 1.903 -0.0463 -1.1036 -0.3393 +29906TIP3 H245111 6.223 1.842 1.891 -0.3384 0.7509 -0.4536 +29907TIP3 OH245112 9.337 8.616 3.464 0.4741 0.1149 -0.1046 +29907TIP3 H145113 9.332 8.545 3.400 -0.5352 0.9521 -0.9788 +29907TIP3 H245114 9.423 8.605 3.505 -0.5582 -3.0709 1.5111 +29908TIP3 OH245115 10.764 5.514 0.769 -0.1321 0.3208 0.4116 +29908TIP3 H145116 10.709 5.449 0.811 1.2639 -0.5080 1.0328 +29908TIP3 H245117 10.752 5.499 0.675 0.0297 -0.7182 0.5522 +29909TIP3 OH245118 4.889 4.543 20.360 0.0142 -0.5128 -0.1764 +29909TIP3 H145119 4.948 4.479 20.399 -0.4807 -1.3589 -0.7643 +29909TIP3 H245120 4.803 4.519 20.393 -0.3000 -0.7457 -1.1351 +29910TIP3 OH245121 5.817 4.267 2.403 -0.0870 0.4503 0.1566 +29910TIP3 H145122 5.729 4.298 2.423 -1.4209 -2.3091 -0.8534 +29910TIP3 H245123 5.817 4.255 2.308 1.6021 0.9179 0.0646 +29911TIP3 OH245124 2.736 7.455 0.441 0.0897 -0.1044 0.4991 +29911TIP3 H145125 2.829 7.473 0.453 0.0748 -0.0134 0.4822 +29911TIP3 H245126 2.694 7.542 0.444 -0.2236 -0.2826 2.5307 +29912TIP3 OH245127 7.296 9.155 20.982 0.3061 0.4099 0.0410 +29912TIP3 H145128 7.334 9.122 21.064 -1.6254 -2.1734 0.0223 +29912TIP3 H245129 7.224 9.211 21.011 1.7193 2.3069 0.0529 +29913TIP3 OH245130 1.114 6.070 19.969 -0.2777 -0.8078 -0.1922 +29913TIP3 H145131 1.204 6.038 19.964 0.5374 1.4956 -1.6678 +29913TIP3 H245132 1.086 6.047 20.058 1.1565 -2.9967 -0.2362 +29914TIP3 OH245133 6.890 8.387 22.311 -0.0184 0.2470 -0.0885 +29914TIP3 H145134 6.912 8.338 22.391 1.0567 0.5011 -0.2045 +29914TIP3 H245135 6.835 8.459 22.341 1.4899 1.1401 0.6574 +29915TIP3 OH245136 3.930 7.638 20.855 0.1942 -0.1741 -0.1235 +29915TIP3 H145137 4.017 7.650 20.817 -0.0974 -0.2779 -0.8424 +29915TIP3 H245138 3.887 7.723 20.846 -0.2315 -0.4611 -0.9738 +29916TIP3 OH245139 10.999 9.291 2.974 0.9290 -0.4533 0.2542 +29916TIP3 H145140 11.087 9.314 2.946 1.3339 -0.1587 1.6866 +29916TIP3 H245141 10.981 9.348 3.048 -1.9649 2.2248 -2.2112 +29917TIP3 OH245142 11.350 8.478 20.020 0.2463 0.1755 0.0404 +29917TIP3 H145143 11.381 8.398 20.062 -0.9384 -1.3109 -1.7902 +29917TIP3 H245144 11.420 8.502 19.959 -0.3502 -0.7935 -1.0546 +29918TIP3 OH245145 5.485 10.212 22.496 0.0966 0.1819 -0.1168 +29918TIP3 H145146 5.480 10.119 22.519 -1.1437 0.3615 0.4057 +29918TIP3 H245147 5.501 10.212 22.402 0.7840 -0.5528 -0.0161 +29919TIP3 OH245148 5.024 8.150 22.210 -0.4675 0.3137 -0.2250 +29919TIP3 H145149 5.093 8.178 22.149 -0.0545 -1.6201 -0.7163 +29919TIP3 H245150 5.066 8.154 22.296 0.3370 -0.9750 -0.5316 +29920TIP3 OH245151 5.781 8.448 0.806 0.1188 0.5295 -0.8488 +29920TIP3 H145152 5.762 8.529 0.853 2.1785 0.7694 -0.3242 +29920TIP3 H245153 5.701 8.396 0.814 -0.0317 1.0441 1.9270 +29921TIP3 OH245154 5.607 6.152 0.978 -0.2975 0.0551 0.0222 +29921TIP3 H145155 5.560 6.232 0.953 1.3462 0.8894 -0.5070 +29921TIP3 H245156 5.678 6.145 0.914 -0.0368 -1.4944 0.4495 +29922TIP3 OH245157 8.355 7.471 3.454 -0.1660 0.5164 0.0981 +29922TIP3 H145158 8.361 7.566 3.460 -0.4737 0.5461 -0.0416 +29922TIP3 H245159 8.302 7.455 3.376 1.2455 0.1979 -0.8312 +29923TIP3 OH245160 3.822 8.687 3.552 -0.5333 -0.2243 0.7110 +29923TIP3 H145161 3.914 8.709 3.537 -0.5550 -0.4014 0.3164 +29923TIP3 H245162 3.814 8.681 3.647 -0.4290 1.0536 0.8275 +29924TIP3 OH245163 1.065 9.373 22.882 0.3573 -0.1845 -0.1579 +29924TIP3 H145164 0.994 9.419 22.839 0.9598 1.3927 0.4575 +29924TIP3 H245165 1.141 9.386 22.826 0.3268 -1.3444 -0.5029 +29925TIP3 OH245166 3.059 1.065 2.920 0.0725 0.1122 0.2636 +29925TIP3 H145167 2.973 1.064 2.962 0.5932 2.0933 1.4922 +29925TIP3 H245168 3.091 0.975 2.930 -2.5145 -1.2307 -1.8592 +29926TIP3 OH245169 6.235 4.195 21.632 -0.2175 -0.5722 0.1904 +29926TIP3 H145170 6.199 4.185 21.721 0.7884 -1.7419 0.5041 +29926TIP3 H245171 6.314 4.141 21.633 0.0787 -0.1937 -1.2806 +29927TIP3 OH245172 1.996 0.913 19.472 0.1628 0.0301 0.0235 +29927TIP3 H145173 1.976 0.923 19.379 1.1490 0.4081 -0.1601 +29927TIP3 H245174 1.937 0.974 19.515 0.4344 0.6472 -0.4537 +29928TIP3 OH245175 11.223 9.740 20.883 0.0882 -0.5767 0.1464 +29928TIP3 H145176 11.149 9.797 20.860 -0.4573 -1.1936 0.3282 +29928TIP3 H245177 11.187 9.651 20.877 0.8096 -0.8807 0.2804 +29929TIP3 OH245178 5.206 8.654 3.591 -0.0035 0.2344 -0.6868 +29929TIP3 H145179 5.144 8.717 3.628 0.2014 1.1296 -1.8134 +29929TIP3 H245180 5.199 8.578 3.648 -1.9584 0.3983 -0.6121 +29930TIP3 OH245181 1.455 3.332 0.974 -0.2135 -0.0669 0.1499 +29930TIP3 H145182 1.515 3.402 0.947 1.2145 -0.8498 1.1853 +29930TIP3 H245183 1.510 3.255 0.981 -1.8034 -1.3956 -1.1886 +29931TIP3 OH245184 6.153 5.786 22.709 -0.5516 -0.0864 -0.2036 +29931TIP3 H145185 6.140 5.696 22.738 -2.6546 -0.0382 -0.8882 +29931TIP3 H245186 6.070 5.830 22.725 -0.2336 1.2081 -1.7740 +29932TIP3 OH245187 6.916 8.006 22.662 0.2142 -0.2706 0.8257 +29932TIP3 H145188 6.956 8.071 22.605 0.3857 -1.0220 0.0677 +29932TIP3 H245189 6.977 7.933 22.662 -1.0048 -1.3501 -0.1782 +29933TIP3 OH245190 11.097 5.635 20.803 0.0390 -0.0961 0.5101 +29933TIP3 H145191 11.123 5.550 20.837 0.4870 -1.3210 -2.6337 +29933TIP3 H245192 11.009 5.649 20.839 0.3654 -1.3357 1.9090 +29934TIP3 OH245193 7.603 2.405 0.545 -0.2518 -0.5464 0.1969 +29934TIP3 H145194 7.632 2.474 0.606 -1.9871 1.8511 -1.4910 +29934TIP3 H245195 7.684 2.372 0.507 0.6559 1.7184 -0.0414 +29935TIP3 OH245196 6.069 8.676 1.565 -0.3215 -0.2868 0.1335 +29935TIP3 H145197 6.050 8.672 1.472 -2.1127 -1.2625 0.4939 +29935TIP3 H245198 6.048 8.589 1.598 0.7305 -0.1054 1.3864 +29936TIP3 OH245199 8.962 5.832 1.156 -0.2628 0.0252 0.2165 +29936TIP3 H145200 9.036 5.795 1.203 0.5119 -0.2975 -1.2031 +29936TIP3 H245201 8.959 5.923 1.183 0.0546 -0.1931 1.0108 +29937TIP3 OH245202 5.996 3.060 3.441 -1.1533 0.3546 -0.5836 +29937TIP3 H145203 5.975 2.983 3.493 -0.1932 -0.5015 -1.4192 +29937TIP3 H245204 6.048 3.116 3.499 -1.2684 0.0607 -0.1951 +29938TIP3 OH245205 8.154 3.888 0.942 0.3734 0.6039 0.1150 +29938TIP3 H145206 8.061 3.877 0.923 0.0962 -2.1021 2.3806 +29938TIP3 H245207 8.157 3.927 1.029 1.4061 1.5922 -0.3350 +29939TIP3 OH245208 5.571 0.394 23.186 0.5643 -0.2530 -0.1389 +29939TIP3 H145209 5.662 0.394 23.157 0.6816 -0.9255 0.2008 +29939TIP3 H245210 5.540 0.305 23.166 -0.4304 0.3708 -1.5089 +29940TIP3 OH245211 6.227 2.370 2.210 -0.4184 0.1458 0.0289 +29940TIP3 H145212 6.191 2.289 2.246 2.1204 -1.4916 -0.8450 +29940TIP3 H245213 6.311 2.344 2.172 -0.8901 2.5855 -3.0865 +29941TIP3 OH245214 10.222 10.519 19.769 0.2747 0.2896 -0.2997 +29941TIP3 H145215 10.224 10.612 19.748 -2.2433 0.7504 1.0514 +29941TIP3 H245216 10.241 10.474 19.687 0.0213 1.9886 -1.3088 +29942TIP3 OH245217 8.424 2.209 0.546 0.7764 0.5211 -0.1979 +29942TIP3 H145218 8.456 2.173 0.463 1.8305 -0.4296 0.5974 +29942TIP3 H245219 8.492 2.270 0.573 1.7229 -1.0838 1.2169 +29943TIP3 OH245220 10.400 9.224 23.422 0.0573 0.0501 -0.8508 +29943TIP3 H145221 10.329 9.234 23.486 -0.1131 0.6391 -1.1194 +29943TIP3 H245222 10.410 9.312 23.384 0.2563 -0.2541 -1.5236 +29944TIP3 OH245223 1.627 2.668 3.801 0.7947 -0.1860 0.4148 +29944TIP3 H145224 1.544 2.628 3.775 2.4575 -3.1212 -0.8943 +29944TIP3 H245225 1.682 2.664 3.722 3.1112 -1.1412 1.9356 +29945TIP3 OH245226 7.346 11.024 20.899 -0.5353 -0.2158 0.4907 +29945TIP3 H145227 7.348 11.022 20.803 0.4664 -1.1830 0.5181 +29945TIP3 H245228 7.335 10.932 20.924 -3.8905 0.2526 1.2927 +29946TIP3 OH245229 3.604 5.979 2.718 -0.4075 -0.0933 -0.2563 +29946TIP3 H145230 3.596 6.072 2.697 1.4282 -0.1145 -1.2365 +29946TIP3 H245231 3.514 5.946 2.715 -0.7749 0.7501 -4.2835 +29947TIP3 OH245232 6.356 8.995 1.535 -0.0746 0.0669 0.4838 +29947TIP3 H145233 6.336 9.077 1.580 -2.3251 -0.0328 -0.2359 +29947TIP3 H245234 6.367 9.019 1.443 1.8325 -0.1170 0.6225 +29948TIP3 OH245235 2.804 3.831 22.741 0.5003 0.0084 0.4740 +29948TIP3 H145236 2.741 3.793 22.679 1.0983 -1.9190 0.9937 +29948TIP3 H245237 2.749 3.882 22.801 -0.2677 0.5278 -0.6279 +29949TIP3 OH245238 7.306 7.153 2.797 -0.0314 -0.8358 0.3242 +29949TIP3 H145239 7.386 7.138 2.747 -0.2667 0.2434 -0.4310 +29949TIP3 H245240 7.333 7.146 2.888 0.4337 -2.7364 0.0834 +29950TIP3 OH245241 2.082 1.707 0.627 0.1855 0.2661 0.5811 +29950TIP3 H145242 2.129 1.683 0.706 0.1931 -1.1125 0.1776 +29950TIP3 H245243 1.995 1.733 0.658 0.3437 0.2124 1.0820 +29951TIP3 OH245244 9.942 0.295 22.570 0.4606 0.1514 0.1228 +29951TIP3 H145245 9.978 0.383 22.581 0.9030 -0.1007 0.8199 +29951TIP3 H245246 9.921 0.289 22.477 0.9859 0.7803 -0.0510 +29952TIP3 OH245247 4.598 4.338 0.783 -0.1069 0.1778 0.1037 +29952TIP3 H145248 4.522 4.393 0.765 -1.1721 -1.0162 0.8245 +29952TIP3 H245249 4.670 4.381 0.736 -0.8805 2.1676 0.6534 +29953TIP3 OH245250 0.806 7.087 2.304 -0.6324 0.1134 -0.2965 +29953TIP3 H145251 0.768 7.011 2.347 1.2413 0.0790 1.4591 +29953TIP3 H245252 0.755 7.161 2.337 -3.1097 -0.2933 -2.7509 +29954TIP3 OH245253 3.240 1.688 23.513 0.5232 0.1681 0.8221 +29954TIP3 H145254 3.194 1.645 23.441 -0.3805 1.2946 0.7007 +29954TIP3 H245255 3.315 1.731 23.471 0.1423 0.6109 0.5950 +29955TIP3 OH245256 9.971 7.832 0.760 -0.0198 0.3960 0.1978 +29955TIP3 H145257 9.892 7.792 0.797 0.8569 -1.5987 0.0317 +29955TIP3 H245258 9.990 7.781 0.682 2.2897 -0.1959 1.0710 +29956TIP3 OH245259 10.438 5.780 20.470 0.0265 -0.2897 -0.2092 +29956TIP3 H145260 10.432 5.749 20.379 -0.9580 -1.6291 0.2749 +29956TIP3 H245261 10.499 5.854 20.466 1.1158 -1.1992 -1.7391 +29957TIP3 OH245262 8.693 10.298 2.383 0.0857 -0.2435 -0.1660 +29957TIP3 H145263 8.717 10.282 2.474 -1.7802 3.6658 1.2388 +29957TIP3 H245264 8.598 10.291 2.381 0.0297 0.5560 -1.5800 +29958TIP3 OH245265 9.314 8.332 1.094 -0.1377 0.7178 0.5472 +29958TIP3 H145266 9.339 8.348 1.186 0.5134 2.0261 0.1644 +29958TIP3 H245267 9.294 8.238 1.091 0.1723 0.5811 1.9501 +29959TIP3 OH245268 0.087 5.903 20.659 0.7266 -0.3057 0.1531 +29959TIP3 H145269 0.054 5.885 20.571 0.8251 0.6550 -0.0853 +29959TIP3 H245270 0.008 5.903 20.714 0.2579 1.9532 -0.4108 +29960TIP3 OH245271 2.855 1.409 3.909 0.5449 -0.3523 -0.0004 +29960TIP3 H145272 2.889 1.356 3.982 0.6989 -0.3848 -0.0945 +29960TIP3 H245273 2.816 1.486 3.951 -0.7850 -1.1159 0.2189 +29961TIP3 OH245274 7.025 4.933 3.794 0.0373 0.1083 -0.1171 +29961TIP3 H145275 7.096 4.874 3.771 -1.0412 -0.5570 -1.8973 +29961TIP3 H245276 6.986 4.894 3.872 -0.1075 -1.0754 -0.7572 +29962TIP3 OH245277 7.951 5.375 4.132 0.0409 -0.2780 1.0060 +29962TIP3 H145278 7.904 5.295 4.106 1.6708 -0.9115 -0.1561 +29962TIP3 H245279 7.927 5.440 4.066 -1.1155 0.1428 1.8270 +29963TIP3 OH245280 9.709 2.603 0.317 -0.4813 -0.5917 -0.3546 +29963TIP3 H145281 9.748 2.521 0.346 0.7537 -0.0916 -0.5296 +29963TIP3 H245282 9.621 2.603 0.356 -0.4198 -1.8778 -0.1725 +29964TIP3 OH245283 10.219 3.420 0.054 -0.1611 0.0392 -0.4335 +29964TIP3 H145284 10.167 3.365 0.113 0.6823 -0.3896 -0.0686 +29964TIP3 H245285 10.309 3.404 0.081 0.1175 1.3558 -0.5505 +29965TIP3 OH245286 6.783 5.715 21.541 -0.3347 0.0596 0.2365 +29965TIP3 H145287 6.827 5.635 21.512 1.5141 0.8705 0.6542 +29965TIP3 H245288 6.731 5.688 21.617 -1.9572 -1.2494 -1.2508 +29966TIP3 OH245289 5.707 7.284 1.968 -0.4528 0.0001 -0.1385 +29966TIP3 H145290 5.707 7.380 1.959 0.9193 0.0612 0.2931 +29966TIP3 H245291 5.641 7.267 2.035 0.1192 0.7649 0.6545 +29967TIP3 OH245292 9.904 3.715 1.967 0.0960 0.2379 -0.5118 +29967TIP3 H145293 9.962 3.642 1.949 -0.2091 0.0178 -0.6096 +29967TIP3 H245294 9.824 3.695 1.917 0.1588 0.8324 -0.8665 +29968TIP3 OH245295 6.068 5.540 22.423 -0.2727 -0.1173 0.6559 +29968TIP3 H145296 5.994 5.560 22.480 0.1588 -0.9174 1.5216 +29968TIP3 H245297 6.102 5.625 22.398 0.3974 0.2950 2.7672 +29969TIP3 OH245298 8.433 6.185 21.792 -0.4778 -0.1197 0.7765 +29969TIP3 H145299 8.395 6.097 21.789 0.9349 -0.7161 -0.4844 +29969TIP3 H245300 8.524 6.171 21.819 -0.1732 0.9241 0.3261 +29970TIP3 OH245301 7.416 4.966 1.471 0.4466 0.5255 0.4543 +29970TIP3 H145302 7.408 4.889 1.527 -1.3111 -1.6050 -2.4177 +29970TIP3 H245303 7.350 5.027 1.502 0.4702 0.0171 1.5197 +29971TIP3 OH245304 2.704 2.893 19.468 0.1239 -0.2301 -0.2839 +29971TIP3 H145305 2.699 2.875 19.374 -1.6418 -0.8973 -0.1164 +29971TIP3 H245306 2.652 2.973 19.479 2.4969 1.3927 -0.1667 +29972TIP3 OH245307 7.299 7.556 22.436 -0.2610 0.2265 -0.1333 +29972TIP3 H145308 7.281 7.546 22.529 1.6922 0.3414 0.3089 +29972TIP3 H245309 7.379 7.609 22.433 -1.4743 2.0824 -1.9575 +29973TIP3 OH245310 10.070 3.232 1.795 0.2572 -0.0760 0.3552 +29973TIP3 H145311 10.052 3.189 1.711 0.1979 -0.7338 0.7000 +29973TIP3 H245312 10.152 3.194 1.825 -0.5393 -1.0666 1.3726 +29974TIP3 OH245313 6.995 0.928 22.703 0.4006 -0.4494 0.0567 +29974TIP3 H145314 6.974 0.917 22.795 0.8180 -1.6683 0.0315 +29974TIP3 H245315 7.073 0.984 22.702 1.2269 -1.5472 0.5402 +29975TIP3 OH245316 6.975 2.388 23.551 0.0084 -0.5819 0.7159 +29975TIP3 H145317 7.029 2.322 23.594 1.0854 -0.3655 -0.2524 +29975TIP3 H245318 7.030 2.422 23.480 -1.5185 -0.5591 -0.5094 +29976TIP3 OH245319 2.801 8.330 22.429 0.7530 -0.3425 -0.1847 +29976TIP3 H145320 2.818 8.300 22.339 1.6890 -1.1710 0.2405 +29976TIP3 H245321 2.873 8.390 22.448 -0.8202 1.8754 -0.8362 +29977TIP3 OH245322 7.600 6.706 0.536 0.2611 -0.3641 0.1580 +29977TIP3 H145323 7.548 6.647 0.481 -0.5887 -0.2864 0.8713 +29977TIP3 H245324 7.577 6.794 0.506 1.6125 -0.3506 -0.9821 +29978TIP3 OH245325 2.003 6.638 2.995 -0.2574 0.1059 0.1283 +29978TIP3 H145326 1.909 6.650 2.983 -0.7253 -2.4106 0.8415 +29978TIP3 H245327 2.033 6.597 2.914 0.1604 0.5040 0.0753 +29979TIP3 OH245328 10.000 1.889 22.338 0.3093 -0.5897 -0.6846 +29979TIP3 H145329 9.931 1.953 22.357 0.7972 -0.2035 -0.1795 +29979TIP3 H245330 10.078 1.942 22.321 0.5333 -1.0258 -1.0439 +29980TIP3 OH245331 1.011 3.558 19.908 -0.0001 0.3279 -0.1219 +29980TIP3 H145332 1.083 3.571 19.846 -0.2988 0.9748 -0.3478 +29980TIP3 H245333 1.051 3.518 19.985 0.4864 0.1014 -0.4922 +29981TIP3 OH245334 9.139 3.609 21.219 -0.7404 0.0728 0.0557 +29981TIP3 H145335 9.061 3.593 21.272 -0.0785 -1.2766 0.6563 +29981TIP3 H245336 9.210 3.616 21.283 0.0383 -1.3847 -0.6044 +29982TIP3 OH245337 7.475 7.503 22.799 0.0525 0.1657 -0.5107 +29982TIP3 H145338 7.393 7.465 22.831 -0.1401 1.4531 0.6564 +29982TIP3 H245339 7.448 7.582 22.752 0.6201 1.0297 0.5476 +29983TIP3 OH245340 1.488 8.199 0.855 -0.1097 -0.2485 -0.2652 +29983TIP3 H145341 1.435 8.249 0.917 -1.0125 -2.2298 0.6501 +29983TIP3 H245342 1.426 8.145 0.807 0.8826 -1.1881 -0.5529 +29984TIP3 OH245343 2.296 9.245 1.855 0.2072 -0.0293 0.0015 +29984TIP3 H145344 2.299 9.230 1.949 1.3912 -1.6884 -0.2615 +29984TIP3 H245345 2.342 9.328 1.843 -1.7330 1.2702 1.0255 +29985TIP3 OH245346 9.409 3.002 23.141 0.2362 -0.0809 0.0807 +29985TIP3 H145347 9.391 3.092 23.115 0.3418 -0.0624 0.0698 +29985TIP3 H245348 9.338 2.980 23.202 0.6416 0.2763 0.7022 +29986TIP3 OH245349 4.752 1.263 23.340 -0.0254 -0.0192 -0.2110 +29986TIP3 H145350 4.769 1.341 23.287 -0.6364 -0.8095 -1.6100 +29986TIP3 H245351 4.746 1.191 23.277 0.3009 -1.1728 1.0331 +29987TIP3 OH245352 10.971 7.275 0.588 -0.2722 0.2887 -0.2528 +29987TIP3 H145353 10.966 7.220 0.509 1.3324 -0.9819 0.4561 +29987TIP3 H245354 10.924 7.225 0.655 -0.5182 0.7362 -0.0936 +29988TIP3 OH245355 1.380 10.533 23.316 0.6856 0.1911 0.0877 +29988TIP3 H145356 1.415 10.587 23.386 1.1176 -0.4476 0.3792 +29988TIP3 H245357 1.451 10.472 23.296 0.7322 0.6302 -1.1974 +29989TIP3 OH245358 7.621 1.148 23.151 -0.3364 -0.6613 -0.5722 +29989TIP3 H145359 7.617 1.053 23.156 -3.0475 -0.6487 -0.7873 +29989TIP3 H245360 7.531 1.175 23.133 0.1734 1.9972 0.3211 +29990TIP3 OH245361 6.847 2.273 3.099 0.5063 -0.2096 0.2672 +29990TIP3 H145362 6.877 2.185 3.075 0.1815 -0.1173 -0.5173 +29990TIP3 H245363 6.795 2.301 3.024 -0.7021 0.0366 1.1715 +29991TIP3 OH245364 7.906 8.129 23.030 -0.3703 -0.1658 0.0321 +29991TIP3 H145365 7.860 8.097 23.107 -1.7837 0.8879 -0.3209 +29991TIP3 H245366 7.998 8.124 23.053 -0.7472 -0.1067 1.7068 +29992TIP3 OH245367 1.557 0.471 0.653 -0.1117 -0.5029 0.2726 +29992TIP3 H145368 1.566 0.566 0.652 -0.9571 -0.3788 1.8671 +29992TIP3 H245369 1.632 0.439 0.602 0.3017 0.9876 -0.1000 +29993TIP3 OH245370 1.452 4.634 3.728 -0.6231 0.1172 -0.3348 +29993TIP3 H145371 1.502 4.701 3.775 -0.6426 0.1372 -0.3422 +29993TIP3 H245372 1.507 4.556 3.732 -1.5098 -0.4882 1.5315 +29994TIP3 OH245373 2.273 6.877 2.054 0.2854 0.1001 0.0317 +29994TIP3 H145374 2.215 6.833 1.991 2.5055 -1.9593 -0.7197 +29994TIP3 H245375 2.313 6.948 2.004 -0.2458 0.4327 0.0620 +29995TIP3 OH245376 2.737 3.249 3.526 -0.0050 0.2207 0.0491 +29995TIP3 H145377 2.772 3.164 3.499 0.7450 0.3322 0.6414 +29995TIP3 H245378 2.814 3.304 3.538 -0.4169 0.6809 0.6776 +29996TIP3 OH245379 9.471 8.376 3.697 0.3735 -0.0685 0.0141 +29996TIP3 H145380 9.441 8.339 3.780 -0.5986 1.6002 0.4459 +29996TIP3 H245381 9.559 8.407 3.714 0.2038 0.1994 0.3983 +29997TIP3 OH245382 6.549 1.867 2.581 0.3956 -0.0804 0.1240 +29997TIP3 H145383 6.598 1.796 2.540 1.9821 1.0357 0.0044 +29997TIP3 H245384 6.519 1.921 2.507 4.0058 2.4262 0.2392 +29998TIP3 OH245385 0.466 4.785 1.213 -0.7219 0.2710 -0.4395 +29998TIP3 H145386 0.429 4.850 1.154 -1.3623 -0.4244 -0.8183 +29998TIP3 H245387 0.546 4.826 1.246 -2.2121 2.1669 1.0611 +29999TIP3 OH245388 4.794 8.645 0.588 0.0033 -0.0547 -0.2682 +29999TIP3 H145389 4.771 8.737 0.600 -0.3664 -0.2319 0.4366 +29999TIP3 H245390 4.757 8.621 0.503 1.5216 0.8779 -1.2461 +30000TIP3 OH245391 11.587 2.691 23.527 0.5280 -0.8505 -0.2476 +30000TIP3 H145392 11.645 2.762 23.499 -0.3356 -0.3034 -0.7057 +30000TIP3 H245393 11.576 2.637 23.448 -2.0661 0.7991 -1.1445 +30001TIP3 OH245394 2.334 0.867 18.620 -0.2610 0.5082 0.7730 +30001TIP3 H145395 2.258 0.899 18.669 0.0968 2.7654 -0.0382 +30001TIP3 H245396 2.309 0.779 18.593 -2.2605 0.8753 1.2497 +30002TIP3 OH245397 0.866 8.731 22.885 0.0207 0.0929 -0.5421 +30002TIP3 H145398 0.864 8.655 22.827 -0.4997 0.7340 -1.3794 +30002TIP3 H245399 0.788 8.781 22.862 -0.3979 0.1843 0.9624 +30003TIP3 OH245400 9.104 4.004 21.051 0.5523 0.1982 0.3004 +30003TIP3 H145401 9.114 3.947 21.128 1.8733 -1.2084 -0.8427 +30003TIP3 H245402 9.149 4.085 21.075 -2.7890 1.5819 2.5933 +30004TIP3 OH245403 10.940 10.614 1.695 -0.5195 0.2291 -0.3368 +30004TIP3 H145404 10.941 10.683 1.628 -1.8895 1.5978 0.9699 +30004TIP3 H245405 11.032 10.599 1.715 -0.1451 0.7094 -1.6087 +30005TIP3 OH245406 8.730 7.790 0.777 0.2082 0.6471 -0.2896 +30005TIP3 H145407 8.788 7.715 0.786 -0.1705 0.3307 -0.4415 +30005TIP3 H245408 8.739 7.818 0.686 -2.5153 -1.6352 -1.4122 +30006TIP3 OH245409 1.855 10.486 22.447 -0.2158 -0.3189 -0.2449 +30006TIP3 H145410 1.772 10.453 22.481 -0.0984 -0.0442 0.3272 +30006TIP3 H245411 1.915 10.482 22.522 -0.0033 0.4994 -0.3585 +30007TIP3 OH245412 5.321 9.211 0.385 0.2133 -0.2620 0.3834 +30007TIP3 H145413 5.350 9.271 0.316 -0.0346 -0.1269 0.3963 +30007TIP3 H245414 5.373 9.236 0.462 0.0006 0.0409 0.4315 +30008TIP3 OH245415 0.982 4.567 3.072 0.2932 -0.0865 -0.4289 +30008TIP3 H145416 1.004 4.533 3.159 -0.9642 -0.0781 -0.0860 +30008TIP3 H245417 0.966 4.488 3.019 -0.9975 -0.0948 -0.0716 +30009TIP3 OH245418 6.385 9.332 1.373 -0.2021 -0.2099 0.3664 +30009TIP3 H145419 6.392 9.422 1.342 1.1593 -0.1041 0.9228 +30009TIP3 H245420 6.466 9.316 1.420 -1.5160 -0.8582 2.5592 +30010TIP3 OH245421 0.464 2.793 1.945 -0.3168 -0.0846 0.0907 +30010TIP3 H145422 0.460 2.740 2.025 1.3633 1.7988 1.5290 +30010TIP3 H245423 0.464 2.883 1.976 -0.3109 0.7223 -2.1036 +30011TIP3 OH245424 9.302 5.051 4.246 -0.2391 -0.4300 0.1086 +30011TIP3 H145425 9.231 5.110 4.271 -0.7795 -0.9121 -0.2631 +30011TIP3 H245426 9.353 5.101 4.181 -1.7439 -1.0074 -1.5860 +30012TIP3 OH245427 7.144 3.886 4.752 -0.5538 -0.2306 0.5424 +30012TIP3 H145428 7.054 3.853 4.754 -0.9422 0.2242 -2.7013 +30012TIP3 H245429 7.134 3.981 4.746 0.1680 -0.1436 0.6190 +30013TIP3 OH245430 5.310 4.459 4.232 -0.1144 -0.6541 0.6513 +30013TIP3 H145431 5.307 4.500 4.318 1.1137 -0.3325 0.5568 +30013TIP3 H245432 5.219 4.433 4.214 -0.3043 -1.1855 2.2573 +30014TIP3 OH245433 5.074 11.137 22.287 -0.1878 0.4595 0.2186 +30014TIP3 H145434 5.018 11.060 22.297 -1.1071 1.2115 1.1566 +30014TIP3 H245435 5.052 11.192 22.363 1.2245 1.1641 0.1486 +30015TIP3 OH245436 10.270 11.704 0.441 -0.4510 0.0800 -0.0080 +30015TIP3 H145437 10.187 11.657 0.435 -1.4076 1.4511 1.5650 +30015TIP3 H245438 10.333 11.638 0.472 -1.7524 -0.2248 2.1939 +30016TIP3 OH245439 4.677 0.318 21.684 0.0246 0.0680 0.4601 +30016TIP3 H145440 4.659 0.245 21.625 1.3930 -1.2758 1.6197 +30016TIP3 H245441 4.772 0.328 21.682 -0.1458 1.8798 0.2923 +30017TIP3 OH245442 1.304 0.660 22.406 0.1096 0.2405 0.0905 +30017TIP3 H145443 1.345 0.611 22.335 -0.6365 -1.8913 1.0445 +30017TIP3 H245444 1.218 0.684 22.371 0.3072 0.5026 -0.2250 +30018TIP3 OH245445 5.827 10.271 0.133 -0.1125 0.2949 -0.1416 +30018TIP3 H145446 5.735 10.244 0.132 -1.0705 2.8116 2.9115 +30018TIP3 H245447 5.830 10.349 0.078 0.2678 0.1083 -0.3925 +30019TIP3 OH245448 5.229 5.838 0.262 0.0468 -0.3453 0.1214 +30019TIP3 H145449 5.159 5.901 0.280 0.0875 -0.4448 0.6479 +30019TIP3 H245450 5.290 5.886 0.206 -1.1496 -0.7200 -1.5778 +30020TIP3 OH245451 6.921 0.986 1.765 -0.1982 0.0771 0.6731 +30020TIP3 H145452 6.827 0.975 1.772 -0.2223 -0.2314 -0.0574 +30020TIP3 H245453 6.936 1.012 1.674 0.3937 0.4516 0.8666 +30021TIP3 OH245454 9.965 7.571 21.695 0.1688 0.1821 0.3086 +30021TIP3 H145455 9.986 7.502 21.758 -3.9341 -1.7682 -0.1428 +30021TIP3 H245456 10.016 7.549 21.617 2.7695 0.7323 1.7354 +30022TIP3 OH245457 2.170 6.504 2.643 0.2361 0.1951 -0.1760 +30022TIP3 H145458 2.176 6.589 2.685 -1.0348 0.0013 0.4199 +30022TIP3 H245459 2.167 6.441 2.715 0.9884 -0.3542 -0.6047 +30023TIP3 OH245460 0.543 4.152 1.603 -0.6880 -0.3288 0.4149 +30023TIP3 H145461 0.590 4.189 1.677 -0.5296 1.0732 -0.3496 +30023TIP3 H245462 0.457 4.194 1.606 -0.3243 0.5511 -0.7778 +30024TIP3 OH245463 10.424 0.971 22.445 -0.4217 -0.4226 0.0644 +30024TIP3 H145464 10.520 0.976 22.438 -0.6318 2.1229 -3.8200 +30024TIP3 H245465 10.401 1.043 22.503 -0.0465 -0.7923 0.6908 +30025TIP3 OH245466 6.884 10.352 0.313 -0.1032 -0.2662 -0.1955 +30025TIP3 H145467 6.939 10.427 0.335 -0.7416 0.0521 0.3541 +30025TIP3 H245468 6.944 10.288 0.275 0.7240 -0.1119 0.8158 +30026TIP3 OH245469 2.057 2.996 2.726 -0.3440 -0.3344 0.3309 +30026TIP3 H145470 2.114 2.927 2.692 -1.8530 -1.2277 -0.5042 +30026TIP3 H245471 2.012 3.030 2.648 -0.1548 1.1184 0.8201 +30027TIP3 OH245472 0.153 8.766 3.310 -0.4636 0.2832 -0.1087 +30027TIP3 H145473 0.099 8.742 3.234 1.0992 0.1409 -1.2215 +30027TIP3 H245474 0.199 8.845 3.283 0.7120 -0.2098 0.3820 +30028TIP3 OH245475 3.811 1.551 22.569 0.1567 -0.3581 -0.1269 +30028TIP3 H145476 3.822 1.553 22.474 -0.0705 -0.4625 -0.1573 +30028TIP3 H245477 3.749 1.621 22.588 1.4755 0.7638 0.1321 +30029TIP3 OH245478 7.351 6.342 1.148 -0.2551 -0.5858 -0.3673 +30029TIP3 H145479 7.373 6.344 1.055 1.1555 -1.4124 -0.0918 +30029TIP3 H245480 7.417 6.284 1.186 0.5474 1.4232 1.4886 +30030TIP3 OH245481 4.306 8.485 22.900 0.4482 0.3289 0.2707 +30030TIP3 H145482 4.331 8.417 22.962 -2.0931 0.0997 1.1474 +30030TIP3 H245483 4.320 8.446 22.814 2.5814 0.1128 0.6514 +30031TIP3 OH245484 2.311 9.905 0.975 -0.8597 0.3800 -0.1324 +30031TIP3 H145485 2.322 9.996 0.947 -1.2863 0.2436 -0.7665 +30031TIP3 H245486 2.231 9.905 1.027 -0.8782 0.3562 -0.1615 +30032TIP3 OH245487 10.893 7.314 21.107 0.7227 0.1371 -0.2173 +30032TIP3 H145488 10.940 7.391 21.075 1.6771 -0.9085 -1.4183 +30032TIP3 H245489 10.944 7.284 21.183 0.6004 0.4228 -0.0224 +30033TIP3 OH245490 10.500 2.267 1.436 -0.3606 -0.4914 0.0767 +30033TIP3 H145491 10.472 2.335 1.497 -0.2388 -0.8294 0.5190 +30033TIP3 H245492 10.422 2.246 1.386 -0.7696 -1.0240 0.9077 +30034TIP3 OH245493 7.240 6.753 21.572 -0.2878 -0.1843 0.2114 +30034TIP3 H145494 7.196 6.706 21.643 -0.3798 -0.7509 -0.2144 +30034TIP3 H245495 7.278 6.830 21.615 0.1901 -0.8307 0.9977 +30035TIP3 OH245496 8.908 8.641 22.997 -0.1297 -0.1474 0.1750 +30035TIP3 H145497 8.947 8.616 22.913 0.5569 -2.0066 0.9879 +30035TIP3 H245498 8.835 8.580 23.008 0.2190 -0.3935 1.2275 +30036TIP3 OH245499 2.695 8.228 0.302 -0.1109 0.2116 0.0137 +30036TIP3 H145500 2.755 8.162 0.336 1.9767 1.1218 -1.7033 +30036TIP3 H245501 2.654 8.266 0.380 1.3081 -0.6434 1.2156 +30037TIP3 OH245502 7.629 1.639 1.283 0.3495 -0.6458 -0.2625 +30037TIP3 H145503 7.609 1.566 1.225 -1.7815 0.3428 -0.8975 +30037TIP3 H245504 7.545 1.658 1.326 2.0309 -2.1428 4.2406 +30038TIP3 OH245505 3.215 1.746 1.026 -0.4635 -0.3707 -0.1600 +30038TIP3 H145506 3.164 1.824 1.005 0.5323 0.0271 -1.2258 +30038TIP3 H245507 3.231 1.752 1.120 -3.0733 -0.9725 0.4076 +30039TIP3 OH245508 11.547 11.678 0.950 -0.3486 -0.2666 -0.6205 +30039TIP3 H145509 11.531 11.773 0.952 -0.9061 -0.3170 -1.7916 +30039TIP3 H245510 11.465 11.641 0.917 0.1764 -1.0833 -1.0313 +30040TIP3 OH245511 8.205 9.798 19.822 0.5359 -0.3016 0.6103 +30040TIP3 H145512 8.150 9.850 19.881 -0.5890 -1.2955 0.4814 +30040TIP3 H245513 8.153 9.720 19.804 1.6079 -0.8294 -0.2976 +30041TIP3 OH245514 4.181 9.456 22.854 0.2797 0.4313 0.1618 +30041TIP3 H145515 4.245 9.469 22.924 1.7740 -1.6278 -0.7506 +30041TIP3 H245516 4.096 9.471 22.897 1.2464 1.6671 1.7743 +30042TIP3 OH245517 9.462 3.545 20.387 0.6643 0.1328 0.1688 +30042TIP3 H145518 9.539 3.491 20.369 0.5636 0.8269 -2.8777 +30042TIP3 H245519 9.440 3.584 20.303 -0.9132 2.7836 1.6563 +30043TIP3 OH245520 1.746 11.165 3.843 -0.3950 -0.2147 -0.3351 +30043TIP3 H145521 1.813 11.129 3.901 0.1349 1.2669 0.0295 +30043TIP3 H245522 1.745 11.259 3.864 -1.9518 -0.0668 -0.9786 +30044TIP3 OH245523 1.529 7.126 19.830 -0.1174 -0.0056 -0.2739 +30044TIP3 H145524 1.512 7.217 19.855 -2.2640 -0.5278 0.4406 +30044TIP3 H245525 1.502 7.122 19.738 -0.5059 -0.0322 -0.1597 +30045TIP3 OH245526 8.177 1.985 21.144 0.1067 0.3306 0.2474 +30045TIP3 H145527 8.244 2.048 21.171 -0.2269 0.5646 0.5475 +30045TIP3 H245528 8.226 1.909 21.113 0.6268 1.8011 -2.9349 +30046TIP3 OH245529 2.388 3.623 0.781 0.0634 -0.4076 -0.3410 +30046TIP3 H145530 2.332 3.636 0.704 -0.8136 -2.2905 -0.0808 +30046TIP3 H245531 2.477 3.632 0.747 -0.3044 2.4471 -0.7985 +30047TIP3 OH245532 3.440 3.090 3.101 -0.0798 -0.1906 0.3017 +30047TIP3 H145533 3.422 3.089 3.007 1.4636 -0.9184 -0.0201 +30047TIP3 H245534 3.438 3.183 3.125 -0.7728 -0.0215 -0.3834 +30048TIP3 OH245535 3.331 8.496 3.169 0.6119 0.0162 0.1202 +30048TIP3 H145536 3.377 8.578 3.186 -0.3745 0.5337 0.3485 +30048TIP3 H245537 3.368 8.465 3.086 0.0174 1.4089 -0.6988 +30049TIP3 OH245538 1.305 6.124 3.799 0.0514 0.0266 -0.3296 +30049TIP3 H145539 1.396 6.128 3.828 -0.1971 -0.8234 0.6421 +30049TIP3 H245540 1.254 6.146 3.878 -0.6271 -1.4269 -0.3365 +30050TIP3 OH245541 4.535 7.942 3.292 -0.3321 0.5463 -0.1041 +30050TIP3 H145542 4.554 8.008 3.225 1.3032 -0.4041 -0.6454 +30050TIP3 H245543 4.491 7.872 3.245 -1.9417 1.1565 0.4435 +30051TIP3 OH245544 5.466 9.846 1.786 0.3298 -0.6060 -0.0112 +30051TIP3 H145545 5.455 9.798 1.704 -0.4824 -0.7756 0.1890 +30051TIP3 H245546 5.460 9.779 1.854 -1.9799 -0.1398 0.3447 +30052TIP3 OH245547 9.727 7.414 0.400 0.5199 -0.3782 0.2464 +30052TIP3 H145548 9.663 7.442 0.465 2.3880 0.0365 1.9948 +30052TIP3 H245549 9.791 7.364 0.450 1.3522 -1.1390 -1.5173 +30053TIP3 OH245550 4.345 8.649 20.731 -0.6028 -0.0021 -0.0298 +30053TIP3 H145551 4.324 8.734 20.769 -0.5286 0.7382 -1.5785 +30053TIP3 H245552 4.262 8.616 20.697 -0.7212 -0.7820 0.9702 +30054TIP3 OH245553 8.920 11.494 3.464 0.1125 -0.1513 0.2714 +30054TIP3 H145554 9.009 11.503 3.498 0.4370 1.6404 -0.9011 +30054TIP3 H245555 8.871 11.562 3.510 0.2120 1.2744 -1.6393 +30055TIP3 OH245556 7.444 7.137 21.355 -0.0814 -0.7043 -0.2437 +30055TIP3 H145557 7.476 7.206 21.296 -1.4456 1.3717 1.3043 +30055TIP3 H245558 7.381 7.089 21.302 -0.6369 0.5674 -0.7829 +30056TIP3 OH245559 11.488 4.642 20.995 0.1398 0.5282 0.1554 +30056TIP3 H145560 11.503 4.734 21.014 -0.7343 0.8096 -0.5015 +30056TIP3 H245561 11.458 4.640 20.904 -1.5317 -0.2176 0.6863 +30057TIP3 OH245562 3.177 6.545 2.526 0.0215 -0.3070 -0.3504 +30057TIP3 H145563 3.097 6.595 2.544 -0.0613 0.0916 -1.6864 +30057TIP3 H245564 3.163 6.509 2.438 0.9046 -1.0512 -0.1974 +30058TIP3 OH245565 6.192 11.639 21.618 0.2601 0.4663 0.2747 +30058TIP3 H145566 6.204 11.598 21.704 -0.4686 -0.5726 -0.0967 +30058TIP3 H245567 6.279 11.673 21.596 0.4663 0.7107 1.3958 +30059TIP3 OH245568 7.500 6.723 21.470 0.7152 0.4174 0.2007 +30059TIP3 H145569 7.531 6.811 21.491 0.2500 0.6082 0.0891 +30059TIP3 H245570 7.408 6.723 21.496 0.9017 -0.2758 0.9320 +30060TIP3 OH245571 7.556 1.016 21.922 0.5177 0.1583 -0.0917 +30060TIP3 H145572 7.578 1.037 21.831 1.3174 1.5373 0.3849 +30060TIP3 H245573 7.462 1.036 21.929 0.6815 1.0483 -0.3501 +30061TIP3 OH245574 10.013 4.792 1.084 0.4825 -0.1689 -0.3445 +30061TIP3 H145575 10.058 4.728 1.029 0.4547 1.4953 -2.4538 +30061TIP3 H245576 9.924 4.795 1.048 -0.2372 -0.6387 1.2918 +30062TIP3 OH245577 0.270 0.846 23.300 -0.5634 -0.1427 0.4837 +30062TIP3 H145578 0.330 0.911 23.338 1.3643 -2.2052 1.1556 +30062TIP3 H245579 0.228 0.893 23.227 1.9265 1.4068 -0.0872 +30063TIP3 OH245580 0.209 9.278 20.765 -0.1500 -0.4885 -0.2655 +30063TIP3 H145581 0.223 9.301 20.857 -1.4223 0.5581 -0.3152 +30063TIP3 H245582 0.121 9.307 20.745 0.5455 0.5037 -2.1858 +30064TIP3 OH245583 1.999 7.593 3.501 -0.1003 0.9000 0.1179 +30064TIP3 H145584 1.939 7.547 3.559 -0.1229 1.1446 0.2867 +30064TIP3 H245585 1.943 7.641 3.440 -0.0785 0.5036 -0.2222 +30065TIP3 OH245586 5.467 9.376 2.911 -0.1378 -0.0473 -0.3795 +30065TIP3 H145587 5.545 9.328 2.885 -0.2729 -0.5332 0.0898 +30065TIP3 H245588 5.456 9.444 2.844 0.4944 -0.1845 -0.6219 +30066TIP3 OH245589 8.864 5.070 23.511 -0.1249 0.4795 -0.3124 +30066TIP3 H145590 8.828 5.150 23.473 -1.2393 0.9513 1.6281 +30066TIP3 H245591 8.788 5.016 23.532 0.6046 -1.2547 -1.7750 +30067TIP3 OH245592 6.180 5.996 21.002 -0.3484 0.2314 0.2396 +30067TIP3 H145593 6.146 5.926 21.058 0.6540 -0.7303 -0.3025 +30067TIP3 H245594 6.140 5.979 20.916 -2.3309 2.0320 0.7290 +30068TIP3 OH245595 6.461 3.956 20.116 0.0513 -0.2342 -0.2701 +30068TIP3 H145596 6.452 4.036 20.169 -0.1325 -0.2460 -0.2842 +30068TIP3 H245597 6.386 3.959 20.057 0.9569 0.4615 -1.4272 +30069TIP3 OH245598 3.069 5.530 22.774 0.2873 -0.0733 -0.0950 +30069TIP3 H145599 3.044 5.441 22.749 1.2203 -0.4302 0.1903 +30069TIP3 H245600 3.131 5.557 22.706 0.0892 0.3122 -0.1216 +30070TIP3 OH245601 4.111 8.859 20.990 0.4363 -0.5159 -0.1606 +30070TIP3 H145602 4.205 8.855 20.973 0.5316 0.3998 0.0668 +30070TIP3 H245603 4.098 8.808 21.070 1.0395 0.8119 0.8402 +30071TIP3 OH245604 4.649 5.034 4.301 -0.4075 0.6999 -0.6238 +30071TIP3 H145605 4.688 4.973 4.363 -1.8956 0.1053 -0.2315 +30071TIP3 H245606 4.641 5.116 4.350 0.8958 1.0212 -0.9119 +30072TIP3 OH245607 1.550 0.358 1.461 -0.1719 -0.2767 -0.8228 +30072TIP3 H145608 1.578 0.267 1.473 -0.9268 -0.3248 0.7877 +30072TIP3 H245609 1.611 0.392 1.395 2.3006 -1.0068 0.9121 +30073TIP3 OH245610 6.823 10.000 22.335 -0.3112 -0.0227 -0.7470 +30073TIP3 H145611 6.872 10.039 22.262 2.6148 -0.8668 0.6183 +30073TIP3 H245612 6.841 9.906 22.327 0.8117 -0.0581 1.4708 +30074TIP3 OH245613 8.856 2.930 1.096 -0.0973 -0.3516 -0.1029 +30074TIP3 H145614 8.782 2.891 1.143 0.9175 -1.1008 0.9413 +30074TIP3 H245615 8.837 2.916 1.004 -2.5271 1.8201 -0.0508 +30075TIP3 OH245616 9.096 9.656 20.313 -0.0882 0.5097 0.0997 +30075TIP3 H145617 9.115 9.565 20.335 0.5358 0.7642 0.6674 +30075TIP3 H245618 9.128 9.667 20.224 1.9869 0.7650 0.8211 +30076TIP3 OH245619 0.252 9.082 3.772 0.4959 0.2636 0.5217 +30076TIP3 H145620 0.299 9.009 3.812 0.3563 -0.3288 -0.3629 +30076TIP3 H245621 0.321 9.140 3.740 0.6839 -0.7850 -1.1067 +30077TIP3 OH245622 2.729 5.743 3.289 -0.3203 0.1241 -0.2789 +30077TIP3 H145623 2.675 5.822 3.287 0.4660 0.7025 0.7316 +30077TIP3 H245624 2.779 5.750 3.370 0.2752 -1.0758 -0.5240 +30078TIP3 OH245625 6.178 2.799 1.542 0.5156 0.0694 -0.2007 +30078TIP3 H145626 6.190 2.893 1.559 -0.3879 0.6647 -2.5466 +30078TIP3 H245627 6.219 2.784 1.458 -2.8278 -0.6928 -1.8670 +30079TIP3 OH245628 4.695 10.934 20.513 -0.2243 -0.5107 0.5620 +30079TIP3 H145629 4.610 10.942 20.469 -0.3079 1.6082 0.9831 +30079TIP3 H245630 4.759 10.935 20.442 -0.4396 1.2913 0.3284 +30080TIP3 OH245631 10.322 8.545 22.404 -0.6947 0.2347 -1.0193 +30080TIP3 H145632 10.303 8.600 22.329 0.7446 1.0262 -0.8313 +30080TIP3 H245633 10.381 8.478 22.371 -0.3329 0.3783 -0.6729 +30081TIP3 OH245634 3.599 7.372 21.502 0.7219 -0.1149 0.4345 +30081TIP3 H145635 3.683 7.327 21.506 0.9005 0.1523 -0.1569 +30081TIP3 H245636 3.596 7.410 21.414 -0.2495 -0.5654 0.2573 +30082TIP3 OH245637 1.058 9.270 19.122 0.1581 -0.3868 0.0307 +30082TIP3 H145638 1.066 9.306 19.210 0.5797 2.3566 -1.0218 +30082TIP3 H245639 0.966 9.245 19.115 -0.5382 1.8161 0.4607 +30083TIP3 OH245640 1.353 7.954 1.621 -0.2095 -0.3538 0.2684 +30083TIP3 H145641 1.335 8.038 1.663 -0.0538 0.5704 -1.4365 +30083TIP3 H245642 1.335 7.889 1.689 -0.0922 1.0546 1.7034 +30084TIP3 OH245643 1.389 8.212 3.819 -0.1469 0.4290 -0.1825 +30084TIP3 H145644 1.299 8.232 3.793 0.2163 0.2777 -1.6306 +30084TIP3 H245645 1.417 8.288 3.870 -1.6906 -0.3151 1.9009 +30085TIP3 OH245646 6.270 5.699 20.524 0.4265 0.3142 0.0808 +30085TIP3 H145647 6.193 5.754 20.537 0.2112 0.1298 -0.3682 +30085TIP3 H245648 6.290 5.664 20.610 0.4010 0.8822 0.3202 +30086TIP3 OH245649 8.085 5.639 23.030 -0.0595 -0.2132 0.0822 +30086TIP3 H145650 8.177 5.642 23.054 0.1695 2.0728 -0.8281 +30086TIP3 H245651 8.038 5.657 23.111 0.3654 0.3022 0.2141 +30087TIP3 OH245652 5.351 9.577 0.053 -0.2240 -1.0027 -0.0150 +30087TIP3 H145653 5.327 9.639 0.122 1.2836 -0.3174 -0.0703 +30087TIP3 H245654 5.278 9.515 0.050 -1.2802 0.1548 0.7619 +30088TIP3 OH245655 6.652 6.759 1.837 0.1672 -0.0090 -0.1609 +30088TIP3 H145656 6.560 6.781 1.823 0.2472 0.6344 0.2816 +30088TIP3 H245657 6.658 6.666 1.817 -0.4371 0.0968 -0.8704 +30089TIP3 OH245658 11.718 5.956 19.185 -0.0840 -0.0359 0.8120 +30089TIP3 H145659 11.655 5.999 19.244 -1.8688 0.1490 -1.0950 +30089TIP3 H245660 11.675 5.959 19.099 0.7036 -3.6085 0.1489 +30090TIP3 OH245661 4.342 11.675 1.393 0.0891 -0.2462 -0.0918 +30090TIP3 H145662 4.436 11.662 1.380 -0.1800 -1.4432 -1.0505 +30090TIP3 H245663 4.335 11.761 1.435 1.4436 1.2028 -2.6123 +30091TIP3 OH245664 0.676 7.569 23.493 0.2263 -0.3117 0.3988 +30091TIP3 H145665 0.650 7.658 23.468 0.5345 0.2165 1.8337 +30091TIP3 H245666 0.639 7.557 23.581 5.0824 0.7553 2.9371 +30092TIP3 OH245667 8.674 7.519 22.053 0.5745 -0.3817 0.0228 +30092TIP3 H145668 8.703 7.521 22.145 -0.7565 -0.1883 0.4595 +30092TIP3 H245669 8.646 7.428 22.039 2.5699 -0.9288 -0.8126 +30093TIP3 OH245670 7.499 10.833 0.359 0.3099 -0.1300 0.3024 +30093TIP3 H145671 7.421 10.885 0.338 0.7017 0.4247 0.1794 +30093TIP3 H245672 7.560 10.897 0.397 0.6284 -0.5963 0.5802 +30094TIP3 OH245673 10.492 9.813 3.578 -0.3423 0.9875 0.1733 +30094TIP3 H145674 10.518 9.757 3.506 -0.0096 -0.4984 1.3970 +30094TIP3 H245675 10.501 9.758 3.656 -1.5469 2.2527 1.2608 +30095TIP3 OH245676 2.119 3.393 21.214 0.0228 0.4393 -0.0839 +30095TIP3 H145677 2.032 3.364 21.185 0.1961 -0.3057 0.1246 +30095TIP3 H245678 2.117 3.382 21.309 -0.5165 2.7942 0.2279 +30096TIP3 OH245679 6.594 2.583 0.602 -0.1618 -0.4572 -0.0491 +30096TIP3 H145680 6.632 2.504 0.641 1.0478 -1.1060 -2.3856 +30096TIP3 H245681 6.654 2.653 0.626 -0.0871 -0.6112 0.2273 +30097TIP3 OH245682 6.243 7.726 4.081 0.0087 -0.4060 -0.0540 +30097TIP3 H145683 6.210 7.638 4.061 0.7820 -0.7749 0.2530 +30097TIP3 H245684 6.323 7.734 4.030 1.0029 -0.6430 1.4188 +30098TIP3 OH245685 9.343 9.592 3.700 -0.0380 0.3954 -0.2929 +30098TIP3 H145686 9.322 9.509 3.656 -0.2758 0.6693 -0.6987 +30098TIP3 H245687 9.436 9.583 3.724 -0.5231 -0.7455 1.3512 +30099TIP3 OH245688 10.549 5.633 0.227 -0.0255 0.1574 -0.0653 +30099TIP3 H145689 10.636 5.627 0.189 -0.0155 0.0809 -0.0312 +30099TIP3 H245690 10.564 5.672 0.314 -0.0246 0.1374 -0.0565 +30100TIP3 OH245691 10.454 7.429 2.959 0.1303 0.0023 -0.3493 +30100TIP3 H145692 10.439 7.523 2.948 -2.0256 0.1330 2.3556 +30100TIP3 H245693 10.491 7.400 2.876 1.8137 3.3813 -0.9526 +30101TIP3 OH245694 5.727 7.374 19.237 -0.1062 0.3635 -0.0709 +30101TIP3 H145695 5.646 7.415 19.205 0.1164 0.7377 -0.1605 +30101TIP3 H245696 5.783 7.369 19.160 0.9778 2.5682 0.5057 +30102TIP3 OH245697 7.650 6.658 22.511 -0.0813 0.1233 0.3425 +30102TIP3 H145698 7.734 6.612 22.505 -1.4944 -2.5380 -0.7208 +30102TIP3 H245699 7.612 6.649 22.423 -1.3526 1.6292 0.6887 +30103TIP3 OH245700 4.133 8.691 21.995 -0.9246 0.7060 -0.0450 +30103TIP3 H145701 4.203 8.739 21.950 -0.4461 0.8749 0.8622 +30103TIP3 H245702 4.177 8.647 22.068 -1.1261 -2.0259 -1.4206 +30104TIP3 OH245703 1.404 9.322 21.021 0.0389 -0.1243 0.2048 +30104TIP3 H145704 1.414 9.228 21.036 1.0009 0.1273 1.2867 +30104TIP3 H245705 1.462 9.340 20.947 -0.7363 -0.5001 -0.5076 +30105TIP3 OH245706 5.508 11.653 2.429 -0.5721 -0.2190 0.1408 +30105TIP3 H145707 5.447 11.592 2.387 -1.6044 0.0715 1.1621 +30105TIP3 H245708 5.454 11.705 2.488 0.5320 0.6718 0.4166 +30106TIP3 OH245709 6.302 11.113 1.038 -0.1682 -0.0915 0.0276 +30106TIP3 H145710 6.317 11.030 1.083 -0.1181 -0.1025 -0.0096 +30106TIP3 H245711 6.388 11.154 1.033 0.3250 -1.2252 -2.2843 +30107TIP3 OH245712 5.700 3.286 1.530 -0.5337 0.0172 -0.2541 +30107TIP3 H145713 5.702 3.195 1.499 -1.4019 0.6620 -2.3390 +30107TIP3 H245714 5.653 3.281 1.613 -0.6118 -1.4364 -0.3481 +30108TIP3 OH245715 0.209 2.507 19.447 -0.0724 -0.2022 0.1504 +30108TIP3 H145716 0.243 2.499 19.358 -0.1996 -1.6567 0.2181 +30108TIP3 H245717 0.114 2.497 19.438 -0.1422 0.2108 0.3909 +30109TIP3 OH245718 0.316 6.295 2.216 -0.7236 -0.5497 -0.1067 +30109TIP3 H145719 0.273 6.349 2.282 1.6883 -0.2315 1.3479 +30109TIP3 H245720 0.364 6.230 2.266 1.0854 -0.4001 -1.5123 +30110TIP3 OH245721 9.065 10.655 21.696 0.2049 0.0387 0.5661 +30110TIP3 H145722 9.066 10.751 21.698 0.6691 0.0457 0.0351 +30110TIP3 H245723 9.004 10.633 21.626 0.0951 -0.0579 0.6895 +30111TIP3 OH245724 5.070 1.603 1.716 0.2829 -0.2608 0.0321 +30111TIP3 H145725 5.094 1.675 1.776 -1.1360 0.0122 0.2983 +30111TIP3 H245726 5.142 1.600 1.653 1.1327 0.3617 0.9398 +30112TIP3 OH245727 6.464 2.422 20.638 -0.2225 -0.2390 -0.0027 +30112TIP3 H145728 6.467 2.373 20.555 -1.1735 0.7521 -0.6370 +30112TIP3 H245729 6.541 2.479 20.635 -0.1402 -0.3526 -0.0890 +30113TIP3 OH245730 7.894 2.512 3.428 -0.3221 -0.0497 -0.2792 +30113TIP3 H145731 7.910 2.496 3.335 1.4945 0.4728 -0.0926 +30113TIP3 H245732 7.810 2.558 3.430 1.2534 3.2242 -2.0310 +30114TIP3 OH245733 4.936 2.426 20.535 -0.0970 -0.5950 0.2156 +30114TIP3 H145734 4.894 2.502 20.495 0.8629 0.3162 0.8823 +30114TIP3 H245735 4.906 2.428 20.626 1.4141 0.1503 0.7410 +30115TIP3 OH245736 1.513 5.353 1.405 0.2842 0.3085 0.1751 +30115TIP3 H145737 1.597 5.375 1.444 0.6356 -0.3220 -0.2024 +30115TIP3 H245738 1.535 5.299 1.329 -0.4465 0.3959 -0.1098 +30116TIP3 OH245739 7.776 2.250 22.517 -0.3103 0.7158 0.1750 +30116TIP3 H145740 7.860 2.288 22.542 -1.0045 1.2049 1.9226 +30116TIP3 H245741 7.798 2.185 22.451 1.8488 -1.3050 2.6662 +30117TIP3 OH245742 5.926 6.628 19.977 -0.1109 -0.1006 0.3839 +30117TIP3 H145743 5.946 6.540 19.945 -0.5606 -0.5391 1.2631 +30117TIP3 H245744 6.010 6.662 20.010 -0.2927 -1.0198 1.9200 +30118TIP3 OH245745 6.561 1.955 0.431 0.6170 -0.7304 0.5446 +30118TIP3 H145746 6.548 2.006 0.351 1.3875 0.5679 1.2172 +30118TIP3 H245747 6.573 1.865 0.400 1.7345 -0.1415 -0.8749 +30119TIP3 OH245748 7.641 5.069 3.785 -0.1835 -0.4395 0.2243 +30119TIP3 H145749 7.731 5.047 3.806 0.2177 1.5891 0.8283 +30119TIP3 H245750 7.614 5.130 3.854 -2.0168 -0.9714 0.0490 +30120TIP3 OH245751 9.526 5.303 22.607 -0.4204 -0.4570 -0.0471 +30120TIP3 H145752 9.520 5.362 22.682 0.5700 -2.1741 1.4610 +30120TIP3 H245753 9.606 5.331 22.562 -1.8938 1.6648 -1.5304 +30121TIP3 OH245754 6.736 5.261 0.320 -0.8107 0.1717 0.9502 +30121TIP3 H145755 6.829 5.285 0.317 -0.1820 -2.1689 -1.4033 +30121TIP3 H245756 6.691 5.335 0.279 0.3601 0.0739 -0.5761 +30122TIP3 OH245757 11.693 2.749 21.627 -0.2569 -0.2245 0.0206 +30122TIP3 H145758 11.661 2.662 21.606 0.0303 0.0973 -1.9805 +30122TIP3 H245759 11.696 2.752 21.723 -2.6190 -1.5241 0.1914 +30123TIP3 OH245760 5.919 11.344 0.993 -0.3135 -0.0610 0.2210 +30123TIP3 H145761 5.839 11.293 1.005 -1.9655 2.4848 0.8222 +30123TIP3 H245762 5.965 11.336 1.077 -0.1084 -1.1671 0.0275 +30124TIP3 OH245763 7.881 8.002 0.094 0.1871 -0.4328 0.0340 +30124TIP3 H145764 7.808 8.063 0.104 1.4980 1.3575 -0.6709 +30124TIP3 H245765 7.854 7.943 0.024 -0.4122 0.5095 -0.5556 +30125TIP3 OH245766 7.551 5.734 0.654 0.0359 0.6261 -0.2094 +30125TIP3 H145767 7.616 5.783 0.704 0.4566 -0.8112 0.7216 +30125TIP3 H245768 7.541 5.783 0.572 1.0840 1.7504 0.3126 +30126TIP3 OH245769 1.455 9.006 3.794 -0.4439 -0.2378 -0.2598 +30126TIP3 H145770 1.413 8.953 3.861 0.7175 -2.1496 -0.9525 +30126TIP3 H245771 1.396 9.080 3.781 -0.4727 0.4769 3.1531 +30127TIP3 OH245772 5.101 5.052 2.793 -0.0867 -0.7489 -0.7017 +30127TIP3 H145773 5.151 4.971 2.783 1.3169 0.1574 -1.4165 +30127TIP3 H245774 5.015 5.032 2.757 0.4440 -1.7241 -1.4762 +30128TIP3 OH245775 3.561 3.502 20.195 -0.1582 -0.5670 -0.0696 +30128TIP3 H145776 3.503 3.430 20.220 -1.5563 0.2434 -0.8672 +30128TIP3 H245777 3.513 3.581 20.219 0.6518 0.1359 -0.7032 +30129TIP3 OH245778 1.669 8.179 3.671 -0.5453 0.2311 -0.1044 +30129TIP3 H145779 1.641 8.174 3.580 0.0865 -0.7183 -0.2701 +30129TIP3 H245780 1.625 8.256 3.706 -1.4777 0.1188 -0.9778 +30130TIP3 OH245781 1.880 9.185 22.849 -0.3844 0.3740 0.0646 +30130TIP3 H145782 1.915 9.096 22.859 1.1010 0.7237 -1.6969 +30130TIP3 H245783 1.940 9.240 22.899 -0.1217 0.6203 -0.5154 +30131TIP3 OH245784 5.150 4.319 0.398 -0.5458 -0.7485 -0.1880 +30131TIP3 H145785 5.243 4.325 0.418 -0.5390 1.6931 -0.6434 +30131TIP3 H245786 5.134 4.225 0.385 0.8099 -1.8538 4.4780 +30132TIP3 OH245787 5.075 6.047 0.006 -1.0569 -0.1528 -0.0237 +30132TIP3 H145788 5.024 6.039 0.087 -1.1769 -1.8858 -0.2175 +30132TIP3 H245789 5.108 5.958 -0.010 1.7876 0.8033 -0.0924 +30133TIP3 OH245790 9.093 6.539 21.658 0.0226 0.2540 0.0471 +30133TIP3 H145791 9.080 6.521 21.751 -1.0067 0.6949 -0.0026 +30133TIP3 H245792 9.140 6.462 21.626 -1.4197 -0.8778 0.5184 +30134TIP3 OH245793 4.710 8.982 0.667 -0.2695 -0.0412 0.1997 +30134TIP3 H145794 4.717 9.061 0.613 -0.9032 -0.4722 -0.5499 +30134TIP3 H245795 4.663 8.920 0.611 1.1586 -1.3152 0.3645 +30135TIP3 OH245796 8.218 6.271 20.454 -0.0320 0.2984 -0.3723 +30135TIP3 H145797 8.126 6.296 20.463 0.1392 0.7388 0.2109 +30135TIP3 H245798 8.233 6.267 20.359 -0.1325 2.1855 -0.5006 +30136TIP3 OH245799 10.451 0.428 21.549 0.1093 0.0940 0.0174 +30136TIP3 H145800 10.486 0.348 21.588 0.2567 1.2074 2.3221 +30136TIP3 H245801 10.360 0.407 21.529 -0.0533 -0.4608 1.2530 +30137TIP3 OH245802 4.579 10.414 3.333 -0.0337 0.0666 0.1857 +30137TIP3 H145803 4.602 10.341 3.275 -1.5327 0.1729 -0.5982 +30137TIP3 H245804 4.581 10.491 3.277 -1.1593 0.2246 0.3448 +30138TIP3 OH245805 11.472 5.803 0.623 0.4652 0.8376 0.3937 +30138TIP3 H145806 11.561 5.815 0.655 0.4139 1.0146 0.4750 +30138TIP3 H245807 11.480 5.741 0.551 0.5561 0.2884 0.8709 +30139TIP3 OH245808 10.241 1.488 0.180 -0.0058 -0.0653 0.0215 +30139TIP3 H145809 10.173 1.488 0.113 -0.1914 1.1683 0.1845 +30139TIP3 H245810 10.311 1.542 0.142 -0.1705 0.7513 0.8678 +30140TIP3 OH245811 8.152 5.722 1.623 0.3270 0.5110 -0.2394 +30140TIP3 H145812 8.184 5.755 1.707 0.8427 1.0134 -0.6251 +30140TIP3 H245813 8.217 5.751 1.559 0.6746 -1.0425 -0.6438 +30141TIP3 OH245814 3.372 4.378 1.908 -0.2150 -0.0970 -0.2683 +30141TIP3 H145815 3.443 4.441 1.895 -0.9686 0.4608 -1.9625 +30141TIP3 H245816 3.341 4.358 1.820 -2.2845 -0.1783 0.4268 +30142TIP3 OH245817 0.516 4.283 20.551 0.1639 -0.0523 0.1735 +30142TIP3 H145818 0.537 4.219 20.620 0.3927 -0.9838 -0.7440 +30142TIP3 H245819 0.448 4.241 20.499 -0.9892 1.2071 0.5983 +30143TIP3 OH245820 2.949 6.342 23.010 0.0938 -0.0595 0.4099 +30143TIP3 H145821 2.968 6.425 23.054 -1.9363 -0.1485 1.5608 +30143TIP3 H245822 2.963 6.275 23.077 3.2046 -0.9224 -0.8954 +30144TIP3 OH245823 1.962 3.868 22.990 0.4822 0.5811 -0.0507 +30144TIP3 H145824 1.952 3.918 22.909 -0.7473 1.6518 0.7116 +30144TIP3 H245825 1.874 3.866 23.027 0.9478 -0.2719 1.0381 +30145TIP3 OH245826 3.485 3.095 20.314 0.4455 -0.0007 -0.5004 +30145TIP3 H145827 3.579 3.106 20.300 0.8627 -2.4510 -0.1098 +30145TIP3 H245828 3.445 3.131 20.235 1.6529 1.2964 -0.5731 +30146TIP3 OH245829 5.685 4.039 21.228 0.0289 -0.0993 -0.0972 +30146TIP3 H145830 5.637 4.121 21.220 -1.2015 -0.6834 0.9759 +30146TIP3 H245831 5.625 3.972 21.194 0.4956 -0.7167 0.2645 +30147TIP3 OH245832 10.396 9.561 21.174 -0.4816 -0.4948 -0.0124 +30147TIP3 H145833 10.354 9.554 21.088 -2.8449 -0.8953 1.0822 +30147TIP3 H245834 10.364 9.485 21.222 -0.3733 0.4708 1.6612 +30148TIP3 OH245835 7.925 1.024 23.128 0.2100 0.0484 0.6457 +30148TIP3 H145836 7.954 0.937 23.152 1.4229 0.4040 0.5084 +30148TIP3 H245837 7.931 1.075 23.208 0.7237 0.3136 0.4439 +30149TIP3 OH245838 7.784 5.749 3.753 -0.1116 0.3939 0.0523 +30149TIP3 H145839 7.721 5.801 3.703 0.1702 0.8312 0.1447 +30149TIP3 H245840 7.852 5.812 3.778 1.5588 -0.4702 -1.9641 +30150TIP3 OH245841 7.208 9.558 23.306 -0.9188 -0.0301 0.5555 +30150TIP3 H145842 7.264 9.486 23.337 -0.5634 -1.7237 -3.4287 +30150TIP3 H245843 7.127 9.548 23.356 -0.4505 -2.4973 0.9860 +30151TIP3 OH245844 0.660 0.349 3.160 0.5472 -0.0559 0.0731 +30151TIP3 H145845 0.604 0.291 3.109 1.6378 0.3720 -1.7186 +30151TIP3 H245846 0.653 0.434 3.116 2.4907 0.0245 -0.1901 +30152TIP3 OH245847 8.858 9.870 3.174 0.0611 0.3265 0.0904 +30152TIP3 H145848 8.890 9.855 3.263 -0.6792 1.7167 0.6328 +30152TIP3 H245849 8.925 9.925 3.133 0.6461 -0.7234 -0.4091 +30153TIP3 OH245850 0.357 11.078 3.185 0.3162 0.0211 -0.2143 +30153TIP3 H145851 0.310 11.081 3.268 0.3631 -0.1016 -0.1828 +30153TIP3 H245852 0.450 11.085 3.209 0.3267 0.0463 -0.2608 +30154TIP3 OH245853 9.390 4.003 3.838 0.2812 -0.4136 -0.1208 +30154TIP3 H145854 9.475 4.041 3.817 0.2480 -0.4912 -0.4070 +30154TIP3 H245855 9.355 3.975 3.753 -0.3365 0.2515 -0.1004 +30155TIP3 OH245856 6.904 8.465 23.457 0.1408 0.5199 0.1538 +30155TIP3 H145857 6.838 8.458 23.388 1.4001 -0.8417 -0.9713 +30155TIP3 H245858 6.879 8.544 23.505 -1.0655 1.2415 -1.5361 +30156TIP3 OH245859 10.168 9.005 4.443 -0.0802 -0.0534 -0.0361 +30156TIP3 H145860 10.074 9.014 4.424 -0.3087 0.5870 1.2616 +30156TIP3 H245861 10.189 8.915 4.418 -0.8764 -0.0051 -0.9633 +30157TIP3 OH245862 0.079 3.493 2.651 0.5036 0.6769 0.0825 +30157TIP3 H145863 0.027 3.414 2.634 -0.3417 1.2264 0.0964 +30157TIP3 H245864 0.018 3.554 2.691 1.3071 1.1328 0.6324 +30158TIP3 OH245865 1.111 10.872 23.203 -0.0981 -0.3491 -0.1165 +30158TIP3 H145866 1.111 10.846 23.111 -1.4534 -1.3058 0.1178 +30158TIP3 H245867 1.098 10.967 23.201 0.4002 -0.2839 -0.9053 +30159TIP3 OH245868 7.507 5.819 20.767 -0.0069 -0.1189 -0.1262 +30159TIP3 H145869 7.597 5.852 20.758 -0.0930 0.0756 -0.2768 +30159TIP3 H245870 7.454 5.898 20.777 -0.0407 -0.2747 1.0458 +30160TIP3 OH245871 7.381 3.689 21.113 0.1840 0.4605 0.5404 +30160TIP3 H145872 7.456 3.740 21.143 0.2697 1.0961 -0.6821 +30160TIP3 H245873 7.405 3.661 21.024 0.0582 -1.5700 1.0860 +30161TIP3 OH245874 1.996 5.770 21.703 0.4868 0.3784 -0.1149 +30161TIP3 H145875 2.020 5.790 21.794 0.7458 -1.0227 0.1386 +30161TIP3 H245876 2.044 5.835 21.651 1.5623 0.2247 0.6525 +30162TIP3 OH245877 10.775 0.873 23.254 -0.5497 -0.1010 -0.0661 +30162TIP3 H145878 10.815 0.951 23.214 -1.2514 0.8033 0.9423 +30162TIP3 H245879 10.838 0.845 23.320 -0.9421 0.4903 0.5674 +30163TIP3 OH245880 1.449 2.640 20.950 0.0201 0.5806 -0.1050 +30163TIP3 H145881 1.364 2.633 20.994 -0.9917 -0.6255 -2.0782 +30163TIP3 H245882 1.472 2.733 20.956 0.0579 0.4557 3.0077 +30164TIP3 OH245883 6.453 11.642 2.846 -0.2878 -0.3347 0.0873 +30164TIP3 H145884 6.424 11.631 2.755 -0.6321 2.5259 -0.2283 +30164TIP3 H245885 6.375 11.627 2.898 -1.2004 2.1277 -0.4328 +30165TIP3 OH245886 4.759 0.804 1.744 -0.1646 0.3839 0.4764 +30165TIP3 H145887 4.722 0.804 1.832 1.6378 -0.9882 1.3036 +30165TIP3 H245888 4.851 0.782 1.756 0.6589 2.2526 -1.5884 +30166TIP3 OH245889 0.402 5.195 2.491 -0.3223 0.1150 0.4230 +30166TIP3 H145890 0.473 5.259 2.493 0.7067 -0.9664 -0.0016 +30166TIP3 H245891 0.418 5.139 2.567 0.2800 -1.1263 -0.5691 +30167TIP3 OH245892 2.120 11.268 1.326 -0.1489 -0.2003 -0.2464 +30167TIP3 H145893 2.154 11.351 1.359 -0.9697 0.5791 -1.3172 +30167TIP3 H245894 2.181 11.243 1.257 -0.2354 -0.1879 -0.3267 +30168TIP3 OH245895 0.192 8.791 21.181 -0.9904 -0.5152 -0.0572 +30168TIP3 H145896 0.176 8.701 21.208 -1.1863 -0.6635 -0.6446 +30168TIP3 H245897 0.119 8.841 21.218 -0.6078 -0.5089 0.7013 +30169TIP3 OH245898 6.494 5.664 0.390 0.2484 0.2085 -0.0574 +30169TIP3 H145899 6.451 5.608 0.325 1.6705 -2.1508 0.9319 +30169TIP3 H245900 6.571 5.614 0.418 1.3451 2.4788 1.2488 +30170TIP3 OH245901 1.851 6.718 2.338 0.0442 -0.4239 -0.3571 +30170TIP3 H145902 1.870 6.795 2.392 -0.8788 0.4652 -1.2609 +30170TIP3 H245903 1.932 6.666 2.342 1.9409 2.1173 -2.2836 +30171TIP3 OH245904 8.303 6.177 0.351 -0.2302 -0.3297 0.1093 +30171TIP3 H145905 8.213 6.193 0.380 0.2835 0.8857 1.1275 +30171TIP3 H245906 8.314 6.082 0.356 -1.6265 -0.5497 -0.5916 +30172TIP3 OH245907 11.189 1.515 3.785 0.2136 0.3782 -0.1809 +30172TIP3 H145908 11.206 1.609 3.783 -0.8151 0.5671 -2.1474 +30172TIP3 H245909 11.275 1.476 3.803 1.0570 1.6204 -1.2755 +30173TIP3 OH245910 5.487 8.573 2.338 -0.2752 0.1744 -0.1651 +30173TIP3 H145911 5.485 8.503 2.272 -1.2100 0.6036 -0.6196 +30173TIP3 H245912 5.579 8.583 2.360 -0.0615 -0.7336 -0.5957 +30174TIP3 OH245913 2.380 3.193 2.052 -0.2262 -0.0119 -0.0189 +30174TIP3 H145914 2.450 3.202 2.117 -0.7416 0.5685 0.4635 +30174TIP3 H245915 2.412 3.125 1.992 -0.1929 -1.3384 1.4408 +30175TIP3 OH245916 3.974 3.676 0.401 0.2177 0.1827 0.0305 +30175TIP3 H145917 3.954 3.690 0.308 0.5592 -1.8478 -0.4002 +30175TIP3 H245918 4.069 3.682 0.406 0.3511 -1.3234 -0.1071 +30176TIP3 OH245919 1.911 5.126 3.426 -0.5059 0.2593 -0.0508 +30176TIP3 H145920 1.952 5.139 3.341 1.0629 1.4562 0.8288 +30176TIP3 H245921 1.918 5.212 3.469 -0.5980 -0.5093 1.5532 +30177TIP3 OH245922 9.298 1.653 19.363 0.0047 -0.4201 -0.2954 +30177TIP3 H145923 9.320 1.721 19.427 -1.0110 -0.1227 -0.2522 +30177TIP3 H245924 9.376 1.646 19.308 0.3684 0.3138 0.1134 +30178TIP3 OH245925 8.893 0.649 22.893 -0.2476 -0.2788 -0.4268 +30178TIP3 H145926 8.908 0.585 22.823 0.4264 -0.6596 0.0549 +30178TIP3 H245927 8.820 0.703 22.861 1.0136 0.5331 -2.0911 +30179TIP3 OH245928 6.784 8.350 0.265 0.1195 0.4421 0.5243 +30179TIP3 H145929 6.840 8.421 0.295 0.3263 -0.1995 1.6738 +30179TIP3 H245930 6.718 8.393 0.211 0.1345 1.5356 1.3545 +30180TIP3 OH245931 6.574 10.262 0.441 -0.9571 1.0217 0.2996 +30180TIP3 H145932 6.562 10.300 0.355 -1.2067 1.2403 0.4308 +30180TIP3 H245933 6.668 10.271 0.459 -0.9027 0.9535 0.0425 +30181TIP3 OH245934 5.824 5.284 3.627 -0.3351 0.5250 -0.3333 +30181TIP3 H145935 5.891 5.290 3.559 0.3658 0.1802 0.3180 +30181TIP3 H245936 5.759 5.350 3.602 -0.7776 -0.5145 -2.0613 +30182TIP3 OH245937 0.943 6.731 20.574 -0.3310 -0.2581 0.1077 +30182TIP3 H145938 0.886 6.748 20.498 -1.2375 -0.7620 0.6540 +30182TIP3 H245939 0.899 6.774 20.647 -0.6320 -1.6276 0.7647 +30183TIP3 OH245940 11.525 8.316 23.555 0.1866 0.1405 -0.2350 +30183TIP3 H145941 11.544 8.363 23.474 1.0894 -1.9474 -1.3157 +30183TIP3 H245942 11.607 8.316 23.604 -0.1392 0.6855 0.3363 +30184TIP3 OH245943 8.687 7.579 23.300 -0.1962 -0.2292 0.1391 +30184TIP3 H145944 8.752 7.528 23.252 -0.0235 -0.3288 0.4754 +30184TIP3 H245945 8.604 7.533 23.286 -0.0945 -0.4260 0.1796 +30185TIP3 OH245946 5.047 7.962 4.940 0.5334 -0.4809 0.0711 +30185TIP3 H145947 5.065 8.032 5.002 0.1338 -0.6220 0.3468 +30185TIP3 H245948 4.963 7.926 4.967 0.0961 -0.2006 -0.8644 +30186TIP3 OH245949 0.186 6.072 20.207 0.7002 0.3978 0.1973 +30186TIP3 H145950 0.141 5.988 20.216 -0.3326 0.8838 -0.2747 +30186TIP3 H245951 0.197 6.104 20.297 1.6146 -0.4808 0.4231 +30187TIP3 OH245952 0.111 3.588 20.612 -0.2316 0.4732 -0.0699 +30187TIP3 H145953 0.178 3.601 20.680 0.7901 3.3105 -1.4616 +30187TIP3 H245954 0.028 3.594 20.659 0.3943 -1.3005 1.4103 +30188TIP3 OH245955 6.555 8.310 23.462 0.1266 0.1837 -0.1926 +30188TIP3 H145956 6.551 8.265 23.547 0.1080 0.3708 -0.0932 +30188TIP3 H245957 6.469 8.350 23.451 -0.2430 -0.7578 -0.8133 +30189TIP3 OH245958 4.061 0.113 0.818 0.0090 0.6870 -0.3052 +30189TIP3 H145959 4.018 0.087 0.736 -1.9812 3.5730 -0.3070 +30189TIP3 H245960 4.154 0.109 0.798 -0.3372 -0.9966 -1.8969 +30190TIP3 OH245961 2.473 9.466 2.757 -0.0908 0.3723 -0.1202 +30190TIP3 H145962 2.531 9.536 2.787 -0.2099 0.4785 -0.1365 +30190TIP3 H245963 2.431 9.433 2.837 -0.4519 0.6943 -0.1753 +30191TIP3 OH245964 5.298 6.831 21.872 -0.5725 0.3028 -0.2793 +30191TIP3 H145965 5.209 6.810 21.843 -0.1633 -1.5614 -0.2650 +30191TIP3 H245966 5.310 6.780 21.951 0.3327 0.9901 0.0388 +30192TIP3 OH245967 7.290 0.724 4.559 -0.3975 0.2495 -0.4582 +30192TIP3 H145968 7.282 0.643 4.609 1.2659 1.1069 1.3423 +30192TIP3 H245969 7.205 0.735 4.517 -2.0198 -0.4568 2.3767 +30193TIP3 OH245970 0.989 10.459 20.144 0.3760 -0.1590 -0.2502 +30193TIP3 H145971 0.917 10.399 20.168 1.1732 -2.3596 -2.7724 +30193TIP3 H245972 1.021 10.424 20.061 2.2474 2.7180 -0.8680 +30194TIP3 OH245973 8.148 10.320 22.874 0.2889 0.2908 0.1766 +30194TIP3 H145974 8.210 10.349 22.807 -1.9683 2.9020 -0.9643 +30194TIP3 H245975 8.066 10.365 22.852 -2.2885 -3.4264 1.1932 +30195TIP3 OH245976 11.289 7.719 21.556 0.5902 -0.1304 -0.4121 +30195TIP3 H145977 11.359 7.671 21.601 -0.6551 -0.9249 0.7514 +30195TIP3 H245978 11.233 7.651 21.520 -0.7361 0.4108 0.5151 +30196TIP3 OH245979 6.125 10.997 1.850 -0.8713 0.8547 0.0752 +30196TIP3 H145980 6.113 11.039 1.765 -0.2200 2.5792 0.7997 +30196TIP3 H245981 6.143 10.905 1.828 0.8237 1.5418 -1.7498 +30197TIP3 OH245982 10.558 7.018 0.089 -0.0572 0.0757 -0.2141 +30197TIP3 H145983 10.548 7.038 0.182 -1.6562 -0.6700 -0.1778 +30197TIP3 H245984 10.526 6.928 0.081 -1.3154 0.6067 -1.6967 +30198TIP3 OH245985 3.523 8.410 22.767 -0.2202 -0.1209 0.1234 +30198TIP3 H145986 3.527 8.498 22.730 2.4819 0.5330 1.7665 +30198TIP3 H245987 3.608 8.372 22.747 -1.1956 -2.2886 -0.2117 +30199TIP3 OH245988 6.044 1.614 21.876 -0.0959 -0.1533 0.5026 +30199TIP3 H145989 6.108 1.685 21.879 -0.8438 0.5627 -0.0950 +30199TIP3 H245990 6.072 1.553 21.944 -1.5827 2.5290 3.7590 +30200TIP3 OH245991 4.391 3.929 3.452 -0.3835 -0.3724 -0.0455 +30200TIP3 H145992 4.379 3.908 3.360 0.9745 -0.9800 -0.1087 +30200TIP3 H245993 4.309 3.904 3.494 -0.8476 -0.5120 -1.0159 +30201TIP3 OH245994 8.653 7.825 4.590 0.5380 -0.2106 -0.1451 +30201TIP3 H145995 8.747 7.812 4.580 0.3195 -0.6449 -1.8556 +30201TIP3 H245996 8.636 7.909 4.547 -0.1010 -0.9952 -1.4865 +30202TIP3 OH245997 0.083 1.696 3.134 -0.1561 0.6911 -0.0761 +30202TIP3 H145998 0.128 1.749 3.067 -1.1903 1.1554 -0.4229 +30202TIP3 H245999 0.106 1.606 3.113 -1.4288 0.7261 -1.8356 +30203TIP3 OH246000 9.979 7.424 3.808 0.7542 0.3419 -0.3508 +30203TIP3 H146001 10.031 7.478 3.868 -2.0044 -0.1936 2.7942 +30203TIP3 H246002 9.938 7.487 3.748 0.1782 1.4257 1.1344 +30204TIP3 OH246003 1.717 0.970 2.376 -0.8818 -0.2384 0.0020 +30204TIP3 H146004 1.760 0.886 2.392 0.8669 0.8431 1.3556 +30204TIP3 H246005 1.755 1.001 2.294 0.8651 0.5978 1.0665 +30205TIP3 OH246006 2.920 8.207 1.600 0.7298 -0.4921 0.3606 +30205TIP3 H146007 2.828 8.205 1.629 0.4612 1.3546 -0.2129 +30205TIP3 H246008 2.947 8.298 1.615 1.5655 -0.2601 -2.1438 +30206TIP3 OH246009 4.212 2.810 2.187 -0.3228 0.2477 -0.0852 +30206TIP3 H146010 4.254 2.892 2.161 -0.9218 0.9919 1.1782 +30206TIP3 H246011 4.272 2.771 2.251 -0.9133 0.6766 0.7543 +30207TIP3 OH246012 11.179 4.804 22.351 0.1618 0.2717 -0.2594 +30207TIP3 H146013 11.098 4.757 22.332 -0.1693 0.8706 -0.3377 +30207TIP3 H246014 11.151 4.886 22.392 0.8023 -0.3271 1.4822 +30208TIP3 OH246015 0.497 9.010 20.869 0.0742 -0.0344 0.3820 +30208TIP3 H146016 0.466 8.997 20.959 -0.5408 -1.1719 0.0317 +30208TIP3 H246017 0.417 9.008 20.816 0.5523 -1.0677 -0.3430 +30209TIP3 OH246018 2.643 7.666 0.832 0.0296 -0.2767 -0.2047 +30209TIP3 H146019 2.572 7.615 0.871 -1.1987 0.0575 -1.8604 +30209TIP3 H246020 2.713 7.603 0.818 -0.5032 -0.9489 0.0913 +30210TIP3 OH246021 1.571 1.979 20.371 0.1958 -0.0068 0.3074 +30210TIP3 H146022 1.549 1.970 20.463 -1.5862 -2.0989 -0.2323 +30210TIP3 H246023 1.486 1.978 20.326 0.9786 1.5959 -1.3468 +30211TIP3 OH246024 0.648 9.028 2.343 -0.3428 0.0603 -0.2298 +30211TIP3 H146025 0.648 9.122 2.360 1.6240 0.4660 -1.9516 +30211TIP3 H246026 0.563 9.010 2.302 -1.2465 0.7919 1.2477 +30212TIP3 OH246027 11.409 10.037 1.438 -0.1545 0.1337 0.1405 +30212TIP3 H146028 11.430 9.959 1.386 1.3593 1.5878 -1.5512 +30212TIP3 H246029 11.493 10.063 1.477 -0.7364 0.6804 1.0555 +30213TIP3 OH246030 8.917 11.674 21.094 0.0926 0.3376 0.2096 +30213TIP3 H146031 8.942 11.710 21.179 0.9768 1.1394 -0.3703 +30213TIP3 H246032 8.997 11.677 21.042 -0.6341 0.6975 -0.9275 +30214TIP3 OH246033 0.538 4.070 1.289 0.1696 -0.2554 -0.4634 +30214TIP3 H146034 0.539 4.161 1.316 1.4087 -0.7494 1.3569 +30214TIP3 H246035 0.445 4.046 1.288 -0.1763 1.0321 -1.0956 +30215TIP3 OH246036 11.660 8.339 19.483 -0.0915 -0.4096 0.3667 +30215TIP3 H146037 11.728 8.407 19.485 -1.3488 0.9053 0.3466 +30215TIP3 H246038 11.709 8.257 19.479 1.4919 0.4887 0.0862 +30216TIP3 OH246039 10.399 10.481 4.486 -0.6790 0.4751 0.0075 +30216TIP3 H146040 10.400 10.410 4.422 1.2284 0.6191 -0.1885 +30216TIP3 H246041 10.376 10.559 4.434 0.4199 0.5164 -0.4501 +30217TIP3 OH246042 2.193 11.238 1.963 0.0705 0.2685 0.2118 +30217TIP3 H146043 2.220 11.230 2.055 1.8922 -1.4029 -0.4021 +30217TIP3 H246044 2.236 11.166 1.919 -1.0432 0.8303 -1.9401 +30218TIP3 OH246045 3.725 1.838 22.465 0.1096 0.0394 0.0007 +30218TIP3 H146046 3.790 1.855 22.533 0.8250 -0.9640 -0.4014 +30218TIP3 H246047 3.651 1.894 22.488 0.8954 0.8004 0.7810 +30219TIP3 OH246048 2.925 11.142 3.278 0.2361 0.3226 0.3784 +30219TIP3 H146049 2.989 11.166 3.345 1.6890 0.9335 -1.1423 +30219TIP3 H246050 2.840 11.160 3.317 1.0720 1.7186 1.6408 +30220TIP3 OH246051 11.375 11.261 21.961 0.0209 -0.4767 -0.0409 +30220TIP3 H146052 11.367 11.287 21.870 -0.6977 1.6448 0.5614 +30220TIP3 H246053 11.469 11.263 21.979 0.1107 -0.2035 -0.5500 +30221TIP3 OH246054 10.661 8.802 3.639 0.5908 -0.3388 0.0430 +30221TIP3 H146055 10.668 8.720 3.688 1.4126 0.6636 1.7190 +30221TIP3 H246056 10.659 8.870 3.707 0.9583 1.0879 -1.3133 +30222TIP3 OH246057 5.575 0.253 22.894 -0.1442 0.4187 -0.3505 +30222TIP3 H146058 5.620 0.171 22.876 0.5113 0.6768 0.0838 +30222TIP3 H246059 5.503 0.229 22.953 1.5236 0.4872 1.8090 +30223TIP3 OH246060 3.691 8.123 1.555 0.2846 0.2198 0.0490 +30223TIP3 H146061 3.683 8.154 1.465 3.3956 -0.8884 -0.7591 +30223TIP3 H246062 3.633 8.047 1.560 0.3183 0.0967 -1.1612 +30224TIP3 OH246063 9.748 6.008 1.186 0.1841 -0.1156 0.0499 +30224TIP3 H146064 9.736 6.025 1.093 0.2674 -0.8713 -0.1072 +30224TIP3 H246065 9.840 6.029 1.202 0.4019 -0.8111 -0.2364 +30225TIP3 OH246066 10.969 5.934 21.063 -0.3561 0.1267 -0.3297 +30225TIP3 H146067 10.927 5.849 21.050 -1.5269 0.7904 -1.0287 +30225TIP3 H246068 10.960 5.951 21.156 -1.2172 0.0379 -0.3927 +30226TIP3 OH246069 3.694 0.904 1.270 -0.1220 -0.5408 0.2535 +30226TIP3 H146070 3.686 0.809 1.267 1.0589 -0.6982 1.2486 +30226TIP3 H246071 3.727 0.922 1.358 -0.2099 0.7812 0.0310 +30227TIP3 OH246072 9.432 6.722 0.152 0.0631 -0.6540 -0.4658 +30227TIP3 H146073 9.516 6.754 0.121 0.1865 -0.4314 0.0813 +30227TIP3 H246074 9.407 6.654 0.090 -0.2404 0.5351 -1.6848 +30228TIP3 OH246075 5.298 2.425 23.089 0.0462 -0.2187 0.2689 +30228TIP3 H146076 5.207 2.421 23.059 -0.4843 1.6650 1.4344 +30228TIP3 H246077 5.336 2.342 23.060 -2.4728 -1.8476 1.2614 +30229TIP3 OH246078 0.745 1.581 1.077 0.0822 0.5126 0.0440 +30229TIP3 H146079 0.813 1.642 1.106 -0.4709 0.7774 0.8152 +30229TIP3 H246080 0.778 1.546 0.994 1.9291 -0.6141 1.1936 +30230TIP3 OH246081 6.646 1.408 21.142 -0.2031 0.8868 -0.2499 +30230TIP3 H146082 6.571 1.348 21.146 -1.1154 1.7894 -2.2375 +30230TIP3 H246083 6.721 1.354 21.166 -1.0234 -1.0357 -1.7274 +30231TIP3 OH246084 0.490 9.040 22.223 -0.1146 -0.1523 0.2745 +30231TIP3 H146085 0.459 9.021 22.135 -2.8893 1.2061 0.8462 +30231TIP3 H246086 0.545 9.118 22.212 -0.9291 0.3729 -0.2311 +30232TIP3 OH246087 5.443 10.388 0.271 0.6216 -0.3665 -0.1262 +30232TIP3 H146088 5.522 10.423 0.313 1.2288 0.2032 -1.6565 +30232TIP3 H246089 5.403 10.464 0.229 0.5850 -1.0657 -1.4045 +30233TIP3 OH246090 0.421 6.005 22.233 0.2052 0.2071 0.2645 +30233TIP3 H146091 0.361 5.986 22.306 0.2485 0.0490 0.2609 +30233TIP3 H246092 0.436 5.919 22.193 -0.7247 0.4627 -0.6490 +30234TIP3 OH246093 6.000 2.805 0.257 0.2888 0.3305 0.0546 +30234TIP3 H146094 6.045 2.875 0.208 -0.3671 -0.1092 -1.2145 +30234TIP3 H246095 5.919 2.790 0.208 0.9646 -2.1623 -0.4408 +30235TIP3 OH246096 0.137 6.991 3.280 -0.3614 -0.7521 -0.4617 +30235TIP3 H146097 0.141 6.924 3.212 3.2658 -1.3019 0.1073 +30235TIP3 H246098 0.171 7.070 3.239 1.6442 -1.0309 0.5295 +30236TIP3 OH246099 6.230 10.905 3.251 -0.3667 -0.8376 0.1555 +30236TIP3 H146100 6.324 10.921 3.240 -0.2613 -1.5942 -0.0733 +30236TIP3 H246101 6.225 10.827 3.305 -0.8740 -0.6131 0.4346 +30237TIP3 OH246102 10.662 1.121 21.733 0.1142 -0.0937 -0.3533 +30237TIP3 H146103 10.686 1.035 21.698 1.9399 0.9730 -1.9121 +30237TIP3 H246104 10.599 1.156 21.670 -0.5677 -0.2352 0.2373 +30238TIP3 OH246105 8.041 4.966 3.946 0.3876 0.0120 -0.1570 +30238TIP3 H146106 8.019 4.886 3.992 0.9977 0.0252 0.1576 +30238TIP3 H246107 7.970 5.027 3.969 -1.0431 -0.9397 -1.7711 +30239TIP3 OH246108 0.190 10.623 3.658 -0.5736 0.6086 -0.1712 +30239TIP3 H146109 0.138 10.702 3.672 -0.6758 0.4568 0.3190 +30239TIP3 H246110 0.133 10.564 3.608 -0.4011 0.9435 -0.7757 +30240TIP3 OH246111 11.201 8.551 20.940 -0.4833 -0.2070 -0.3492 +30240TIP3 H146112 11.161 8.466 20.918 0.0892 -0.5895 0.0612 +30240TIP3 H246113 11.141 8.589 21.004 -1.2686 0.1575 -1.2637 +30241TIP3 OH246114 6.573 6.980 22.079 0.1769 0.4697 -0.3142 +30241TIP3 H146115 6.489 6.976 22.032 0.1131 1.0783 -0.2577 +30241TIP3 H246116 6.576 7.069 22.116 0.4795 0.1856 0.3663 +30242TIP3 OH246117 4.956 6.881 21.360 0.1038 0.1978 -0.1208 +30242TIP3 H146118 4.950 6.871 21.265 0.7451 0.7055 -0.2286 +30242TIP3 H246119 4.929 6.796 21.395 0.8943 -0.3567 -0.8008 +30243TIP3 OH246120 1.208 5.694 19.858 0.0074 -0.2254 -0.4027 +30243TIP3 H146121 1.164 5.654 19.783 0.9728 0.1349 -1.1838 +30243TIP3 H246122 1.256 5.623 19.899 -1.8777 -0.7911 0.9213 +30244TIP3 OH246123 4.233 11.460 2.339 -0.0167 -0.3509 0.2348 +30244TIP3 H146124 4.254 11.459 2.245 -0.0642 2.2697 0.1349 +30244TIP3 H246125 4.139 11.472 2.342 -0.0824 -0.9398 0.6444 +30245TIP3 OH246126 1.458 7.475 22.825 -0.5118 0.0959 0.3438 +30245TIP3 H146127 1.510 7.519 22.757 -0.7712 -2.1895 -1.4729 +30245TIP3 H246128 1.488 7.384 22.822 -2.6559 -0.6989 1.1725 +30246TIP3 OH246129 0.492 9.581 0.056 -0.1984 0.2856 -0.4761 +30246TIP3 H146130 0.569 9.636 0.042 1.1806 -0.2004 3.6576 +30246TIP3 H246131 0.423 9.623 0.005 2.0002 2.6353 -1.8082 +30247TIP3 OH246132 3.769 5.541 23.031 -0.1880 -0.0059 0.0886 +30247TIP3 H146133 3.858 5.513 23.052 -0.1812 -0.9996 -1.1514 +30247TIP3 H246134 3.714 5.495 23.095 -0.1329 -2.6224 -1.6150 +30248TIP3 OH246135 9.347 4.465 22.980 -0.2605 -0.7347 0.3999 +30248TIP3 H146136 9.300 4.399 22.929 0.9449 0.4838 -2.4960 +30248TIP3 H246137 9.279 4.524 23.013 -1.1255 -1.9073 0.7801 +30249TIP3 OH246138 11.596 3.514 0.631 -0.1654 -0.0967 -0.0183 +30249TIP3 H146139 11.640 3.431 0.613 0.2539 0.4858 -1.8277 +30249TIP3 H246140 11.520 3.490 0.684 0.8096 -1.4339 0.8229 +30250TIP3 OH246141 7.060 2.951 23.381 0.2848 -0.0146 -0.2744 +30250TIP3 H146142 7.020 3.011 23.318 0.1043 -0.0741 -0.2185 +30250TIP3 H246143 7.113 3.007 23.438 0.9339 -0.0287 -0.8474 +30251TIP3 OH246144 8.380 9.194 1.041 -0.4249 -0.1115 -0.0026 +30251TIP3 H146145 8.408 9.249 1.115 1.4467 1.2300 -1.5838 +30251TIP3 H246146 8.285 9.203 1.039 -0.5082 -0.0648 2.1257 +30252TIP3 OH246147 1.014 9.668 2.679 1.1009 -0.1501 0.2022 +30252TIP3 H146148 1.052 9.709 2.601 -0.1641 2.2967 0.7555 +30252TIP3 H246149 0.919 9.671 2.664 0.8597 -4.3278 -0.2989 +30253TIP3 OH246150 6.835 0.656 1.538 -0.2853 -0.5074 -0.0813 +30253TIP3 H146151 6.784 0.737 1.535 -1.0873 -1.0335 -1.2571 +30253TIP3 H246152 6.910 0.673 1.481 1.6537 0.7237 2.6277 +30254TIP3 OH246153 1.219 7.444 0.335 0.0222 0.0421 -0.4337 +30254TIP3 H146154 1.236 7.470 0.244 0.6583 -0.6034 -0.5045 +30254TIP3 H246155 1.259 7.358 0.343 -0.2576 -0.0139 0.3928 +30255TIP3 OH246156 10.391 4.601 20.934 -0.4130 0.1354 -0.2545 +30255TIP3 H146157 10.429 4.553 21.008 0.7611 1.0445 -0.2233 +30255TIP3 H246158 10.301 4.620 20.960 0.2596 1.2730 1.3768 +30256TIP3 OH246159 10.390 1.615 21.112 -0.6373 -0.4919 0.2941 +30256TIP3 H146160 10.408 1.666 21.033 2.2052 0.0918 1.1977 +30256TIP3 H246161 10.397 1.524 21.084 -0.4158 -0.3094 -0.2620 +30257TIP3 OH246162 5.127 8.160 3.483 -0.4075 0.4621 -0.2643 +30257TIP3 H146163 5.211 8.120 3.508 -0.3772 0.5005 -0.3040 +30257TIP3 H246164 5.135 8.251 3.511 -0.7291 0.2800 0.4233 +30258TIP3 OH246165 7.579 8.910 1.066 0.1649 0.1922 -0.6833 +30258TIP3 H146166 7.494 8.894 1.023 -0.5610 2.5423 -0.2677 +30258TIP3 H246167 7.623 8.973 1.009 0.1743 1.5582 0.7805 +30259TIP3 OH246168 4.287 4.778 2.954 0.1602 0.1105 -0.1899 +30259TIP3 H146169 4.246 4.724 2.885 1.1477 0.3320 -0.9754 +30259TIP3 H246170 4.231 4.855 2.960 -1.4483 -1.1012 1.1634 +30260TIP3 OH246171 1.299 6.582 22.672 0.0150 -0.3615 0.2020 +30260TIP3 H146172 1.341 6.525 22.608 0.4664 -1.5744 1.5276 +30260TIP3 H246173 1.365 6.596 22.739 -1.3295 -1.5290 1.8660 +30261TIP3 OH246174 6.529 6.573 22.303 0.1216 0.3088 -0.0479 +30261TIP3 H146175 6.472 6.607 22.372 1.8034 0.4048 1.3561 +30261TIP3 H246176 6.604 6.632 22.303 0.7295 -0.4251 -1.1250 +30262TIP3 OH246177 1.932 10.101 22.562 -0.0379 -0.5729 0.1358 +30262TIP3 H146178 1.920 10.018 22.609 0.0441 -1.7505 -1.7825 +30262TIP3 H246179 2.006 10.084 22.503 -0.2038 0.7729 -0.4980 +30263TIP3 OH246180 9.689 4.904 2.163 -0.3499 -0.0807 0.1798 +30263TIP3 H146181 9.647 4.980 2.203 0.7045 0.7922 -0.3103 +30263TIP3 H246182 9.727 4.856 2.237 1.1575 1.2600 0.3297 +30264TIP3 OH246183 2.718 8.850 4.092 -0.2882 -0.4825 -0.4818 +30264TIP3 H146184 2.647 8.868 4.153 -0.4971 0.1920 -0.9094 +30264TIP3 H246185 2.797 8.860 4.144 -0.5195 -2.6806 0.3625 +30265TIP3 OH246186 2.452 11.272 22.395 -0.0542 0.4816 -0.2980 +30265TIP3 H146187 2.373 11.327 22.396 0.5866 1.4195 0.4440 +30265TIP3 H246188 2.478 11.269 22.303 0.1441 1.8035 -0.2985 +30266TIP3 OH246189 5.282 5.496 2.141 0.3135 -0.3550 0.1764 +30266TIP3 H146190 5.222 5.424 2.157 0.8376 -0.8557 -0.0587 +30266TIP3 H246191 5.246 5.541 2.064 -0.2651 -0.0841 0.6004 +30267TIP3 OH246192 6.452 4.975 20.895 0.7594 -0.7350 0.1182 +30267TIP3 H146193 6.364 4.991 20.928 0.1453 -1.9489 -0.8518 +30267TIP3 H246194 6.468 5.045 20.832 0.3196 -0.7459 -0.0087 +30268TIP3 OH246195 7.249 5.171 3.530 -0.0479 0.2408 0.0216 +30268TIP3 H146196 7.262 5.089 3.483 -1.8464 -0.4243 0.5796 +30268TIP3 H246197 7.166 5.204 3.497 -0.0350 1.1109 0.8127 +30269TIP3 OH246198 8.238 6.238 22.864 0.0610 -0.2764 0.3126 +30269TIP3 H146199 8.236 6.186 22.944 1.7358 -1.3783 -0.3125 +30269TIP3 H246200 8.303 6.306 22.882 -1.9215 1.5618 1.0257 +30270TIP3 OH246201 9.426 2.252 22.001 -0.0498 0.5463 0.3620 +30270TIP3 H146202 9.426 2.178 21.941 2.4423 1.2991 -0.6730 +30270TIP3 H246203 9.340 2.248 22.043 -0.0687 -2.8330 0.2864 +30271TIP3 OH246204 2.308 2.380 4.433 -0.0617 -0.5437 0.2764 +30271TIP3 H146205 2.307 2.318 4.360 0.9668 0.7495 -0.9072 +30271TIP3 H246206 2.216 2.404 4.446 -0.2083 -0.3574 -1.0066 +30272TIP3 OH246207 7.483 8.694 22.166 -0.1814 -0.1871 0.0309 +30272TIP3 H146208 7.495 8.686 22.071 0.8849 0.2927 0.1181 +30272TIP3 H246209 7.388 8.686 22.178 -0.3000 -0.5997 -1.0377 +30273TIP3 OH246210 7.935 6.301 20.733 0.3438 -0.4431 -0.6509 +30273TIP3 H146211 7.927 6.220 20.682 1.5031 -0.3544 -0.9851 +30273TIP3 H246212 7.951 6.272 20.823 0.6252 -0.5880 -0.7471 +30274TIP3 OH246213 8.540 8.204 3.455 -0.7499 -0.4353 0.0829 +30274TIP3 H146214 8.582 8.119 3.446 -0.7889 -0.4435 -0.0233 +30274TIP3 H246215 8.544 8.223 3.548 0.8089 0.2280 -0.0916 +30275TIP3 OH246216 6.567 2.104 1.646 0.0372 0.2616 -0.1653 +30275TIP3 H146217 6.591 2.196 1.638 1.9352 -0.1395 0.4369 +30275TIP3 H246218 6.644 2.062 1.686 -1.1497 -1.4071 0.4967 +30276TIP3 OH246219 10.293 1.515 22.824 0.2130 0.1687 -0.2172 +30276TIP3 H146220 10.235 1.544 22.895 -0.4623 1.7886 -1.3848 +30276TIP3 H246221 10.321 1.427 22.851 -1.1272 0.1810 1.3750 +30277TIP3 OH246222 5.341 8.491 23.168 0.0225 -1.2443 0.2220 +30277TIP3 H146223 5.347 8.400 23.198 0.9577 -0.8038 1.4354 +30277TIP3 H246224 5.391 8.541 23.232 -2.6993 0.5161 1.1125 +30278TIP3 OH246225 7.498 2.417 20.419 0.2023 0.3269 0.4602 +30278TIP3 H146226 7.488 2.338 20.367 -0.1276 0.1463 0.7956 +30278TIP3 H246227 7.410 2.435 20.453 -0.3190 2.2799 -1.6854 +30279TIP3 OH246228 3.944 9.110 21.098 -0.1601 -0.3423 0.0216 +30279TIP3 H146229 3.966 9.052 21.171 -1.6361 1.0784 1.6532 +30279TIP3 H246230 4.028 9.132 21.059 0.7463 -0.5014 1.7915 +30280TIP3 OH246231 4.371 3.884 1.120 -0.1286 0.1331 -0.4498 +30280TIP3 H146232 4.421 3.917 1.045 -0.4778 -0.4846 -0.9632 +30280TIP3 H246233 4.438 3.851 1.180 0.1036 -0.5471 -1.0640 +30281TIP3 OH246234 3.363 3.327 20.981 -0.2766 0.3853 -0.3806 +30281TIP3 H146235 3.423 3.253 20.969 -0.3397 -0.1212 1.9709 +30281TIP3 H246236 3.418 3.405 20.974 0.3016 0.0013 -0.0919 +30282TIP3 OH246237 2.557 5.908 20.301 -0.3445 -0.0643 -0.0178 +30282TIP3 H146238 2.479 5.956 20.329 -0.7547 -2.1269 2.7389 +30282TIP3 H246239 2.527 5.857 20.226 -1.1036 0.5599 -0.1594 +30283TIP3 OH246240 1.255 4.615 20.183 0.4230 -0.6269 0.6281 +30283TIP3 H146241 1.264 4.610 20.279 0.1410 -1.7661 0.6110 +30283TIP3 H246242 1.167 4.580 20.166 0.1596 0.3001 -0.0002 +30284TIP3 OH246243 2.052 11.125 1.009 -0.1030 0.2261 -0.3392 +30284TIP3 H146244 2.129 11.157 0.962 0.3778 -0.0707 0.2230 +30284TIP3 H246245 2.081 11.043 1.049 -1.3664 -1.0447 -1.9058 +30285TIP3 OH246246 1.730 8.972 19.669 0.3871 0.1498 0.3701 +30285TIP3 H146247 1.793 8.933 19.609 1.7904 -1.2573 2.5804 +30285TIP3 H246248 1.644 8.945 19.636 0.9746 0.9562 -1.9431 +30286TIP3 OH246249 7.640 10.587 20.847 0.5398 0.6668 -0.3101 +30286TIP3 H146250 7.698 10.588 20.770 1.2990 0.4714 0.2533 +30286TIP3 H246251 7.682 10.647 20.909 0.5039 -0.0034 0.3711 +30287TIP3 OH246252 3.355 7.287 23.420 0.3846 0.4782 0.1302 +30287TIP3 H146253 3.321 7.248 23.501 1.0389 0.4254 0.3870 +30287TIP3 H246254 3.402 7.365 23.450 -0.3588 1.1144 -0.3126 +30288TIP3 OH246255 0.596 5.532 21.707 0.1719 0.0278 0.3243 +30288TIP3 H146256 0.586 5.459 21.646 2.5464 1.0241 -1.4166 +30288TIP3 H246257 0.614 5.491 21.791 0.0200 -1.3907 -0.3070 +30289TIP3 OH246258 1.301 4.321 2.811 -0.0728 0.1986 0.4190 +30289TIP3 H146259 1.253 4.394 2.851 0.8438 1.6049 -0.9405 +30289TIP3 H246260 1.393 4.342 2.826 0.2857 0.4494 -1.7537 +30290TIP3 OH246261 0.089 3.685 20.131 0.3213 0.1342 0.0531 +30290TIP3 H146262 0.013 3.737 20.105 -0.6561 -0.6057 1.3346 +30290TIP3 H246263 0.135 3.739 20.195 0.5129 0.2962 -0.2168 +30291TIP3 OH246264 9.154 11.497 22.548 -0.1401 -0.0017 -0.1912 +30291TIP3 H146265 9.187 11.439 22.617 -0.7694 -1.5834 -1.1486 +30291TIP3 H246266 9.101 11.562 22.594 -1.2745 -1.5425 0.7867 +30292TIP3 OH246267 8.084 11.549 3.490 -0.1511 0.0795 -0.0010 +30292TIP3 H146268 8.137 11.494 3.434 -1.5257 -0.3063 -0.9620 +30292TIP3 H246269 8.081 11.503 3.574 0.9300 0.0666 0.0361 +30293TIP3 OH246270 9.628 1.779 22.690 -0.5149 -0.3206 -0.0872 +30293TIP3 H146271 9.680 1.702 22.669 -1.7013 -1.2326 0.2261 +30293TIP3 H246272 9.622 1.778 22.785 -0.7183 0.0493 -0.0955 +30294TIP3 OH246273 1.023 4.911 2.395 0.0874 -0.4401 -0.5351 +30294TIP3 H146274 1.003 4.914 2.302 0.8051 -1.0495 -0.7257 +30294TIP3 H246275 1.045 5.001 2.419 -3.1817 0.3690 -0.1997 +30295TIP3 OH246276 5.585 2.864 20.765 0.1343 0.0411 -0.5362 +30295TIP3 H146277 5.655 2.917 20.726 -1.0490 0.9531 -1.5190 +30295TIP3 H246278 5.597 2.874 20.860 0.7919 0.9302 -0.6995 +30296TIP3 OH246279 3.336 5.776 20.820 0.0077 -0.1918 -0.2959 +30296TIP3 H146280 3.377 5.728 20.891 1.9280 0.8196 -0.6528 +30296TIP3 H246281 3.256 5.812 20.858 -0.1501 -1.4992 0.6766 +30297TIP3 OH246282 8.616 7.146 23.034 -0.7680 -0.2216 -0.3399 +30297TIP3 H146283 8.554 7.216 23.010 -1.1592 -0.5267 -0.2268 +30297TIP3 H246284 8.566 7.089 23.092 -1.4354 -2.2226 -2.7080 +30298TIP3 OH246285 10.095 11.325 22.279 0.2762 -0.4485 -0.2848 +30298TIP3 H146286 10.009 11.345 22.316 0.1689 -1.6720 0.1931 +30298TIP3 H246287 10.140 11.410 22.274 -0.4333 0.0169 0.8214 +30299TIP3 OH246288 0.164 4.348 21.521 0.0683 -0.0614 -0.6276 +30299TIP3 H146289 0.073 4.353 21.550 0.0336 2.0528 -0.9292 +30299TIP3 H246290 0.203 4.280 21.576 -1.5249 -0.5362 -0.0304 +30300TIP3 OH246291 3.129 4.481 0.351 0.2707 0.1619 -0.3335 +30300TIP3 H146292 3.070 4.407 0.336 -0.0258 0.6964 -1.9104 +30300TIP3 H246293 3.075 4.558 0.334 1.0569 0.6942 -0.4191 +30301TIP3 OH246294 4.133 6.486 3.224 0.0322 0.1430 -0.6787 +30301TIP3 H146295 4.074 6.483 3.299 -2.0099 0.3117 -2.1980 +30301TIP3 H246296 4.149 6.394 3.203 -0.5496 0.0834 -0.8801 +30302TIP3 OH246297 3.696 7.231 2.232 0.3508 0.0144 -0.2722 +30302TIP3 H146298 3.608 7.202 2.255 1.5445 -2.4708 1.6957 +30302TIP3 H246299 3.707 7.314 2.279 -0.5266 -0.2821 0.4963 +30303TIP3 OH246300 10.985 0.587 2.555 -0.1679 -0.4694 0.5806 +30303TIP3 H146301 11.035 0.578 2.636 0.3465 -0.1577 0.3090 +30303TIP3 H246302 10.915 0.649 2.576 1.4337 1.5840 0.1634 +30304TIP3 OH246303 11.273 0.468 22.080 -0.0118 0.0271 0.3009 +30304TIP3 H146304 11.235 0.540 22.131 2.4558 0.9169 1.0520 +30304TIP3 H246305 11.321 0.415 22.144 1.3832 -0.0490 -0.7380 +30305TIP3 OH246306 5.724 2.716 21.680 -0.5583 0.7933 -0.1792 +30305TIP3 H146307 5.655 2.782 21.692 -1.4155 -0.4295 2.2620 +30305TIP3 H246308 5.678 2.633 21.676 0.7356 -0.2210 3.0379 +30306TIP3 OH246309 11.570 6.445 0.763 0.4898 0.0980 0.1990 +30306TIP3 H146310 11.588 6.539 0.768 1.0238 -0.0705 2.1645 +30306TIP3 H246311 11.657 6.404 0.763 0.2751 -0.4147 -1.0226 +30307TIP3 OH246312 2.576 3.560 1.740 0.2434 -0.2168 0.2439 +30307TIP3 H146313 2.543 3.615 1.670 0.9587 -1.3703 -1.0577 +30307TIP3 H246314 2.563 3.611 1.819 -1.8574 0.5868 -0.5339 +30308TIP3 OH246315 1.386 9.282 20.628 -0.2722 0.0323 -0.3022 +30308TIP3 H146316 1.340 9.213 20.675 0.0745 0.1372 0.2068 +30308TIP3 H246317 1.446 9.319 20.693 -1.3022 1.6182 -0.2133 +30309TIP3 OH246318 7.303 3.485 21.278 -0.1932 -0.4439 -0.3027 +30309TIP3 H146319 7.319 3.556 21.217 0.4797 -0.6230 -0.3505 +30309TIP3 H246320 7.211 3.462 21.266 -0.6221 0.9035 0.2490 +30310TIP3 OH246321 10.839 2.418 21.510 0.0631 -0.4729 -0.2452 +30310TIP3 H146322 10.846 2.489 21.446 0.2305 -0.3755 -0.1227 +30310TIP3 H246323 10.752 2.428 21.549 0.1943 -0.1630 -0.0289 +30311TIP3 OH246324 1.648 10.109 1.592 0.1405 -0.1976 0.4054 +30311TIP3 H146325 1.742 10.111 1.611 0.5918 -2.6243 -1.1319 +30311TIP3 H246326 1.621 10.019 1.610 -1.1744 -0.3931 -2.0685 +30312TIP3 OH246327 0.831 7.344 1.876 -0.1901 0.5236 -0.0240 +30312TIP3 H146328 0.788 7.430 1.871 -0.0936 0.5091 -1.4332 +30312TIP3 H246329 0.884 7.349 1.955 0.0574 1.8799 -0.2437 +30313TIP3 OH246330 3.869 7.998 21.053 0.2282 -0.0465 -0.2600 +30313TIP3 H146331 3.827 7.957 20.978 1.4057 0.9888 -1.5654 +30313TIP3 H246332 3.961 7.971 21.046 0.6726 1.3624 -0.1701 +30314TIP3 OH246333 2.255 6.173 3.945 0.3142 0.3424 0.4300 +30314TIP3 H146334 2.163 6.196 3.933 0.4233 1.4814 1.5849 +30314TIP3 H246335 2.259 6.079 3.924 -1.4507 -0.1386 1.9717 +30315TIP3 OH246336 8.225 11.321 4.019 0.7827 0.5809 0.1527 +30315TIP3 H146337 8.311 11.286 4.041 0.6705 1.0447 1.3982 +30315TIP3 H246338 8.164 11.274 4.076 0.1870 0.2756 -0.6961 +30316TIP3 OH246339 10.536 3.723 20.167 0.2691 -0.2137 0.2976 +30316TIP3 H146340 10.454 3.736 20.216 -0.0578 2.6648 -0.8107 +30316TIP3 H246341 10.542 3.628 20.156 -2.0145 -0.6457 1.8964 +30317TIP3 OH246342 4.795 1.802 0.203 -0.3099 -0.3161 0.2218 +30317TIP3 H146343 4.833 1.885 0.174 -1.0466 -0.1240 -0.2317 +30317TIP3 H246344 4.732 1.826 0.271 -1.2514 -0.3814 -0.5997 +30318TIP3 OH246345 2.855 6.735 0.717 -0.5905 -0.5321 0.0313 +30318TIP3 H146346 2.945 6.761 0.736 -1.4461 0.8559 2.6697 +30318TIP3 H246347 2.843 6.652 0.764 -0.4612 -1.1994 -1.0760 +30319TIP3 OH246348 1.652 8.582 1.396 0.0812 0.3973 -0.6041 +30319TIP3 H146349 1.744 8.601 1.375 0.4460 -0.6367 -0.0056 +30319TIP3 H246350 1.631 8.642 1.468 0.9765 -0.8287 0.7361 +30320TIP3 OH246351 0.021 1.455 22.614 0.6364 0.2975 -0.8165 +30320TIP3 H146352 0.084 1.523 22.640 -0.2565 0.4551 1.1372 +30320TIP3 H246353 -0.019 1.489 22.535 1.5459 1.1623 -0.9303 +30321TIP3 OH246354 1.787 7.559 22.300 -0.1096 0.3135 0.4114 +30321TIP3 H146355 1.728 7.586 22.229 -0.0199 -0.6964 -0.0679 +30321TIP3 H246356 1.736 7.573 22.380 -0.8637 -0.1698 0.0252 +30322TIP3 OH246357 0.795 5.084 20.661 0.4272 0.8520 -0.4675 +30322TIP3 H146358 0.767 5.002 20.621 -0.9325 1.5512 -1.0191 +30322TIP3 H246359 0.721 5.110 20.716 1.3845 1.0405 0.7887 +30323TIP3 OH246360 0.770 0.544 21.710 -0.2707 -0.4360 -0.2581 +30323TIP3 H146361 0.762 0.480 21.639 -0.5642 0.3185 -0.9147 +30323TIP3 H246362 0.742 0.496 21.788 -0.6587 -1.0588 -0.7694 +30324TIP3 OH246363 10.997 0.726 22.907 0.4309 -0.1849 0.4468 +30324TIP3 H146364 10.903 0.729 22.928 0.4680 1.3746 0.5046 +30324TIP3 H246365 11.033 0.662 22.968 -0.8878 -2.3026 -0.8707 +30325TIP3 OH246366 10.761 3.321 20.409 -0.2839 0.7799 -0.2150 +30325TIP3 H146367 10.714 3.388 20.458 0.2818 0.7257 0.4146 +30325TIP3 H246368 10.706 3.303 20.333 -1.1303 0.9288 0.3563 +30326TIP3 OH246369 0.512 4.374 21.603 -0.2220 -0.5774 -0.2653 +30326TIP3 H146370 0.526 4.446 21.665 -0.6207 0.1069 -0.9554 +30326TIP3 H246371 0.449 4.408 21.540 0.5465 -1.0810 -1.3447 +30327TIP3 OH246372 6.885 1.728 0.243 0.7023 -0.1540 -0.1348 +30327TIP3 H146373 6.818 1.689 0.188 -0.5167 0.1543 1.0899 +30327TIP3 H246374 6.872 1.689 0.329 1.5369 0.5463 0.3293 +30328TIP3 OH246375 6.674 4.341 4.014 -0.1851 0.5921 0.3055 +30328TIP3 H146376 6.756 4.294 4.000 -0.5931 -0.1252 0.2734 +30328TIP3 H246377 6.701 4.430 4.035 0.5835 0.5376 -0.3697 +30329TIP3 OH246378 10.654 4.675 20.583 -0.2985 -0.3078 -0.4181 +30329TIP3 H146379 10.653 4.703 20.675 -1.4552 0.2226 -0.5713 +30329TIP3 H246380 10.579 4.720 20.544 1.0664 0.7236 -2.0016 +30330TIP3 OH246381 9.384 7.797 23.497 0.1563 1.0475 0.3777 +30330TIP3 H146382 9.304 7.751 23.519 -1.0450 3.2010 0.7673 +30330TIP3 H246383 9.359 7.859 23.429 1.3054 2.2424 0.9901 +30331TIP3 OH246384 9.428 9.549 1.658 -0.2972 0.1519 0.0244 +30331TIP3 H146385 9.406 9.501 1.578 0.6913 1.1097 -0.8618 +30331TIP3 H246386 9.347 9.594 1.682 -0.3326 0.6748 -1.0407 +30332TIP3 OH246387 0.278 3.218 2.723 0.4336 -0.2230 -0.3564 +30332TIP3 H146388 0.189 3.239 2.694 0.1157 -0.4710 0.4186 +30332TIP3 H246389 0.268 3.140 2.778 1.0642 0.0360 0.1447 +30333TIP3 OH246390 3.865 7.460 4.533 0.5160 -0.3318 -0.1035 +30333TIP3 H146391 3.936 7.446 4.596 0.8854 -1.5518 -0.7526 +30333TIP3 H246392 3.806 7.386 4.546 -1.5262 1.4474 1.5020 +30334TIP3 OH246393 0.884 9.530 20.593 -0.2154 0.4245 0.3196 +30334TIP3 H146394 0.869 9.503 20.684 -1.5549 -0.6676 -0.1971 +30334TIP3 H246395 0.975 9.506 20.575 -0.0828 0.2139 1.2213 +30335TIP3 OH246396 7.166 10.501 22.995 -0.5825 0.6950 -1.1385 +30335TIP3 H146397 7.150 10.413 22.959 -0.4152 -0.1698 0.7896 +30335TIP3 H246398 7.149 10.560 22.921 -0.7183 -0.9396 -2.4862 +30336TIP3 OH246399 8.590 3.728 23.368 -0.4564 -0.1324 -0.2850 +30336TIP3 H146400 8.683 3.745 23.387 -0.8422 2.0962 -0.0174 +30336TIP3 H246401 8.545 3.748 23.450 -1.3231 0.5803 -0.9075 +30337TIP3 OH246402 1.428 3.722 22.538 0.3525 0.1892 -0.0862 +30337TIP3 H146403 1.428 3.791 22.471 -0.2322 0.3162 0.0295 +30337TIP3 H246404 1.335 3.709 22.558 0.4443 -0.7851 -0.2549 +30338TIP3 OH246405 0.812 2.806 3.642 0.1786 0.2487 -0.2220 +30338TIP3 H146406 0.877 2.856 3.691 0.5385 0.0945 -0.5368 +30338TIP3 H246407 0.849 2.718 3.637 -0.7994 -0.2792 1.0088 +30339TIP3 OH246408 10.593 4.148 21.237 0.3389 -0.5547 -0.3318 +30339TIP3 H146409 10.654 4.174 21.305 -0.0604 0.3734 -0.3156 +30339TIP3 H246410 10.527 4.095 21.283 0.6431 -0.8169 -0.1921 +30340TIP3 OH246411 3.692 11.279 21.192 0.1109 -0.2752 -0.3437 +30340TIP3 H146412 3.601 11.251 21.181 0.1449 0.0597 -1.6952 +30340TIP3 H246413 3.685 11.372 21.213 0.1506 -0.0982 -1.0891 +30341TIP3 OH246414 0.446 11.625 1.976 0.4273 -0.0414 -0.1945 +30341TIP3 H146415 0.354 11.603 1.960 0.7319 -1.4401 -0.1158 +30341TIP3 H246416 0.485 11.545 2.010 0.9925 1.3426 2.7660 +30342TIP3 OH246417 10.824 0.011 3.511 0.4589 -0.1724 -0.4239 +30342TIP3 H146418 10.785 0.032 3.595 -1.4637 -1.5688 -0.8990 +30342TIP3 H246419 10.913 -0.019 3.532 -0.4752 -1.9000 1.3051 +30343TIP3 OH246420 6.527 1.655 21.037 0.5882 0.7888 0.3865 +30343TIP3 H146421 6.445 1.607 21.020 -0.7210 2.7898 0.7408 +30343TIP3 H246422 6.572 1.602 21.102 -0.9727 0.2046 1.0579 +30344TIP3 OH246423 7.163 0.595 2.910 -0.5829 0.2688 0.0861 +30344TIP3 H146424 7.233 0.553 2.862 -0.2756 -0.0230 0.7794 +30344TIP3 H246425 7.206 0.663 2.962 -0.9711 0.9094 -0.4091 +30345TIP3 OH246426 9.965 11.665 20.666 0.0314 0.5093 -0.3212 +30345TIP3 H146427 9.987 11.689 20.576 0.9712 -0.7173 -0.4356 +30345TIP3 H246428 9.903 11.593 20.658 0.4558 0.0981 0.0024 +30346TIP3 OH246429 2.581 5.833 22.585 0.6818 -0.0702 0.4146 +30346TIP3 H146430 2.610 5.838 22.676 1.8624 1.5133 -0.0227 +30346TIP3 H246431 2.655 5.796 22.538 0.0362 -0.9870 0.0637 +30347TIP3 OH246432 9.572 3.310 1.867 0.8710 0.4719 0.1045 +30347TIP3 H146433 9.567 3.265 1.951 -0.1195 1.1956 0.4592 +30347TIP3 H246434 9.665 3.326 1.853 1.0530 0.2853 1.0374 +30348TIP3 OH246435 2.366 6.873 20.510 0.0043 0.1437 -0.1098 +30348TIP3 H146436 2.435 6.899 20.449 -1.1248 0.0358 -1.4760 +30348TIP3 H246437 2.328 6.956 20.539 1.0560 0.2300 1.1065 +30349TIP3 OH246438 2.814 11.174 1.426 0.2699 0.0519 -0.1195 +30349TIP3 H146439 2.858 11.121 1.360 0.9477 0.2245 0.1906 +30349TIP3 H246440 2.863 11.159 1.507 -0.0369 0.4994 0.1582 +30350TIP3 OH246441 2.122 11.240 19.791 0.0835 0.0918 -0.0130 +30350TIP3 H146442 2.214 11.236 19.764 -0.7280 1.0244 -3.4085 +30350TIP3 H246443 2.093 11.148 19.789 0.7558 -0.1385 0.4324 +30351TIP3 OH246444 6.693 2.373 2.878 0.0953 -0.0669 -0.4508 +30351TIP3 H146445 6.598 2.383 2.881 -0.0182 -0.6780 -1.4069 +30351TIP3 H246446 6.726 2.462 2.864 -0.3167 0.1857 0.1702 +30352TIP3 OH246447 7.169 2.803 0.150 -0.1767 0.0061 0.2418 +30352TIP3 H146448 7.083 2.843 0.155 -0.9101 -1.4446 -0.1390 +30352TIP3 H246449 7.179 2.757 0.233 0.2964 0.2855 0.3425 +30353TIP3 OH246450 0.332 6.694 22.222 -0.3762 0.1361 -0.4390 +30353TIP3 H146451 0.367 6.682 22.310 -0.1880 1.2667 -0.3343 +30353TIP3 H246452 0.333 6.789 22.209 0.6444 -0.0544 -2.0808 +30354TIP3 OH246453 4.481 9.855 0.077 0.3853 -0.6188 -0.1375 +30354TIP3 H146454 4.441 9.783 0.030 -0.6425 -0.4627 0.4631 +30354TIP3 H246455 4.529 9.813 0.149 0.8405 -0.7730 -0.5299 +30355TIP3 OH246456 0.036 6.403 20.013 -0.0515 0.2786 0.0689 +30355TIP3 H146457 0.006 6.382 20.102 1.8205 1.9892 1.1688 +30355TIP3 H246458 0.082 6.324 19.984 -1.4265 -0.6145 0.2289 +30356TIP3 OH246459 9.999 1.733 22.086 -0.3944 0.0805 -0.1122 +30356TIP3 H146460 10.002 1.765 22.176 0.9723 -0.8545 0.2000 +30356TIP3 H246461 10.038 1.803 22.034 1.7849 -0.6556 0.4542 +30357TIP3 OH246462 3.870 2.835 22.936 0.8819 -0.0901 0.6372 +30357TIP3 H146463 3.926 2.758 22.948 -0.5432 -0.8822 2.7674 +30357TIP3 H246464 3.817 2.815 22.859 -1.6934 -2.7975 2.9141 +30358TIP3 OH246465 8.879 5.419 1.586 -0.0395 0.1757 -0.3602 +30358TIP3 H146466 8.847 5.413 1.496 1.6354 -0.9630 -0.9228 +30358TIP3 H246467 8.901 5.329 1.609 -0.5351 0.4338 1.2542 +30359TIP3 OH246468 8.585 10.279 23.194 -0.4106 -0.0701 0.1689 +30359TIP3 H146469 8.627 10.299 23.110 -0.7112 -1.3584 -0.3077 +30359TIP3 H246470 8.508 10.228 23.171 -1.0212 0.3702 1.1835 +30360TIP3 OH246471 4.847 9.761 18.975 -0.5944 -0.2671 -0.0508 +30360TIP3 H146472 4.777 9.762 19.040 -0.9097 -1.5382 -0.3396 +30360TIP3 H246473 4.926 9.741 19.025 -0.8108 -1.0913 -0.0344 +30361TIP3 OH246474 0.416 9.455 3.743 0.0586 -0.1717 -0.4904 +30361TIP3 H146475 0.439 9.521 3.678 2.7454 -0.8067 -0.2999 +30361TIP3 H246476 0.467 9.479 3.821 -0.9912 -0.9625 0.4728 +30362TIP3 OH246477 6.348 7.131 1.524 -0.0862 0.0672 0.4016 +30362TIP3 H146478 6.311 7.120 1.436 -0.6682 0.5275 0.5786 +30362TIP3 H246479 6.427 7.184 1.510 -0.7723 1.0936 0.2565 +30363TIP3 OH246480 5.904 7.241 1.624 0.1014 -0.2148 0.1710 +30363TIP3 H146481 5.842 7.215 1.555 -0.3829 1.1958 0.0527 +30363TIP3 H246482 5.921 7.160 1.672 0.3262 -1.2054 -1.4912 +30364TIP3 OH246483 1.931 4.207 23.343 -0.3165 0.1743 0.0263 +30364TIP3 H146484 1.984 4.150 23.287 1.8510 1.5512 0.5487 +30364TIP3 H246485 1.887 4.266 23.282 1.4052 1.1464 -0.3588 +30365TIP3 OH246486 6.828 5.495 1.277 -0.0617 0.0715 0.2470 +30365TIP3 H146487 6.871 5.561 1.330 0.3745 0.6905 -0.8430 +30365TIP3 H246488 6.868 5.503 1.191 1.0117 -2.5645 0.3960 +30366TIP3 OH246489 6.765 7.078 22.507 -0.0273 0.1856 0.4113 +30366TIP3 H146490 6.692 7.036 22.553 -1.7328 0.8620 -1.4959 +30366TIP3 H246491 6.757 7.171 22.528 -1.3094 0.6260 -1.6849 +30367TIP3 OH246492 10.717 10.034 2.207 -0.0172 -0.9856 -0.2947 +30367TIP3 H146493 10.669 10.114 2.186 0.6617 -0.5929 -0.3617 +30367TIP3 H246494 10.804 10.048 2.172 0.1699 -1.6710 -0.1137 +30368TIP3 OH246495 0.596 0.026 2.583 0.4772 0.1506 -0.0611 +30368TIP3 H146496 0.666 0.085 2.612 -0.1512 0.5400 0.6894 +30368TIP3 H246497 0.639 -0.031 2.519 0.7089 2.5116 -2.1365 +30369TIP3 OH246498 3.618 9.617 2.047 0.2201 -0.2189 0.6049 +30369TIP3 H146499 3.529 9.651 2.061 0.2629 -0.5509 1.7955 +30369TIP3 H246500 3.676 9.690 2.067 0.2452 -0.2652 0.7006 +30370TIP3 OH246501 4.772 8.062 21.843 -0.4560 0.4507 -0.0135 +30370TIP3 H146502 4.820 8.145 21.841 -0.7373 0.6171 -1.7156 +30370TIP3 H246503 4.750 8.045 21.751 -1.0592 -1.1357 0.3899 +30371TIP3 OH246504 10.647 2.988 21.438 -0.0636 0.5357 0.0825 +30371TIP3 H146505 10.703 3.004 21.362 -2.4416 3.2055 -1.2924 +30371TIP3 H246506 10.662 3.064 21.495 -2.5146 1.5877 -0.5633 +30372TIP3 OH246507 8.772 4.482 3.888 0.6429 -0.0780 0.3021 +30372TIP3 H146508 8.693 4.471 3.940 0.7601 -0.3035 0.4337 +30372TIP3 H246509 8.771 4.408 3.826 0.6563 0.0214 0.1818 +30373TIP3 OH246510 8.737 10.878 1.713 -0.3281 -0.1124 -0.0206 +30373TIP3 H146511 8.803 10.848 1.651 -0.4602 0.4025 -0.4136 +30373TIP3 H246512 8.655 10.874 1.665 -0.6365 -0.9663 0.5331 +30374TIP3 OH246513 9.301 3.928 3.296 -0.3981 0.3356 -0.0390 +30374TIP3 H146514 9.349 4.009 3.280 -0.0240 0.3088 0.8557 +30374TIP3 H246515 9.217 3.941 3.253 0.0722 0.7438 -0.8656 +30375TIP3 OH246516 2.636 8.750 21.722 -0.0465 0.0917 -0.3021 +30375TIP3 H146517 2.596 8.800 21.651 2.7713 2.2895 -0.5111 +30375TIP3 H246518 2.699 8.692 21.679 -0.2108 -0.5087 0.2512 +30376TIP3 OH246519 3.000 0.916 21.219 -0.1051 -0.0418 -0.0040 +30376TIP3 H146520 3.031 0.997 21.180 -0.3461 0.1671 0.2353 +30376TIP3 H246521 2.939 0.880 21.155 0.4569 -0.3507 -0.3861 +30377TIP3 OH246522 1.297 7.731 21.554 0.5101 0.2492 -0.0686 +30377TIP3 H146523 1.273 7.649 21.597 2.7935 -0.3954 0.1138 +30377TIP3 H246524 1.246 7.798 21.599 -1.8718 -1.0803 -0.6250 +30378TIP3 OH246525 5.173 6.124 22.773 0.3810 0.6589 -0.1576 +30378TIP3 H146526 5.161 6.183 22.847 -2.1898 -0.6451 0.5800 +30378TIP3 H246527 5.162 6.180 22.696 -1.0462 1.3507 0.5112 +30379TIP3 OH246528 4.303 10.242 3.032 0.0037 0.2199 -0.4739 +30379TIP3 H146529 4.340 10.319 3.075 0.5840 -0.0170 -0.5375 +30379TIP3 H246530 4.211 10.265 3.015 -0.0515 0.5755 0.2661 +30380TIP3 OH246531 7.757 10.175 21.117 0.4399 -0.2318 -0.0392 +30380TIP3 H146532 7.773 10.269 21.108 0.4307 -0.1374 0.8137 +30380TIP3 H246533 7.791 10.153 21.204 -0.1446 -0.8830 0.0376 +30381TIP3 OH246534 6.055 8.868 0.539 -0.0576 -0.2546 -0.2368 +30381TIP3 H146535 6.004 8.823 0.607 0.5416 0.7006 0.8895 +30381TIP3 H246536 6.139 8.823 0.539 -0.1062 -0.3431 -0.4385 +30382TIP3 OH246537 2.339 9.697 21.630 -0.5800 -0.1659 -0.2405 +30382TIP3 H146538 2.383 9.613 21.645 -0.9479 -0.1528 0.9733 +30382TIP3 H246539 2.317 9.729 21.717 -1.3807 0.7016 -0.7427 +30383TIP3 OH246540 4.866 1.275 20.899 -0.1526 -0.3102 -0.1819 +30383TIP3 H146541 4.841 1.184 20.883 0.1489 -0.5327 0.5633 +30383TIP3 H246542 4.887 1.310 20.812 -1.5941 -0.5419 -0.6452 +30384TIP3 OH246543 9.598 3.348 1.562 -0.3611 0.1561 -0.0678 +30384TIP3 H146544 9.592 3.415 1.494 0.6179 0.0044 -0.3167 +30384TIP3 H246545 9.674 3.373 1.614 -1.0778 0.2567 0.9722 +30385TIP3 OH246546 2.884 4.283 22.242 0.1005 -0.1427 0.8756 +30385TIP3 H146547 2.830 4.204 22.245 -1.2298 0.7230 0.5192 +30385TIP3 H246548 2.950 4.269 22.310 -1.3997 -0.6713 2.3082 +30386TIP3 OH246549 9.185 5.150 22.291 -0.1233 0.1918 -0.1290 +30386TIP3 H146550 9.197 5.242 22.316 1.7781 -0.2847 0.9622 +30386TIP3 H246551 9.224 5.144 22.204 -0.0020 0.3667 -0.0882 +30387TIP3 OH246552 7.598 6.230 1.249 0.4766 -0.3539 -0.4107 +30387TIP3 H146553 7.680 6.180 1.244 0.5710 -0.2741 0.2267 +30387TIP3 H246554 7.585 6.244 1.343 0.5839 1.0538 -0.5832 +30388TIP3 OH246555 5.654 7.088 0.476 -0.4107 0.0552 0.1859 +30388TIP3 H146556 5.571 7.123 0.444 1.1218 3.6468 -0.3087 +30388TIP3 H246557 5.665 7.127 0.562 0.8555 -0.1838 0.1567 +30389TIP3 OH246558 10.533 8.321 22.690 0.7717 0.2176 0.4484 +30389TIP3 H146559 10.444 8.294 22.711 0.2567 0.8625 -0.8149 +30389TIP3 H246560 10.532 8.416 22.695 1.4037 0.2302 0.4800 +30390TIP3 OH246561 2.961 5.915 20.550 0.3578 -0.1961 -0.1686 +30390TIP3 H146562 2.877 5.943 20.513 0.1732 1.9362 1.6387 +30390TIP3 H246563 2.937 5.874 20.633 1.0002 -1.4079 -0.5634 +30391TIP3 OH246564 2.238 7.326 23.063 -0.1191 -0.4224 0.3398 +30391TIP3 H146565 2.230 7.244 23.015 0.6607 -0.7195 0.6907 +30391TIP3 H246566 2.328 7.355 23.046 -0.1014 -0.1063 0.9297 +30392TIP3 OH246567 8.892 10.734 21.237 0.1776 0.2729 0.0582 +30392TIP3 H146568 8.857 10.739 21.326 1.6825 1.6624 0.6260 +30392TIP3 H246569 8.893 10.825 21.207 0.9632 -0.0253 -0.8650 +30393TIP3 OH246570 2.198 2.759 19.263 -0.4038 0.1749 0.0511 +30393TIP3 H146571 2.198 2.683 19.205 -1.4457 0.5437 -0.4731 +30393TIP3 H246572 2.253 2.733 19.336 -0.2100 -0.8407 -0.4290 +30394TIP3 OH246573 4.205 3.100 22.563 -0.6968 0.6526 -0.3762 +30394TIP3 H146574 4.177 3.034 22.625 -1.3332 1.8823 0.6857 +30394TIP3 H246575 4.217 3.052 22.481 2.4853 -1.4835 1.1383 +30395TIP3 OH246576 2.771 7.161 2.587 -0.1122 -0.4370 -0.0552 +30395TIP3 H146577 2.697 7.199 2.541 0.7704 1.6234 0.1082 +30395TIP3 H246578 2.744 7.160 2.679 -0.1648 -0.2253 -0.0675 +30396TIP3 OH246579 1.858 1.666 19.865 0.5542 0.3692 -0.2435 +30396TIP3 H146580 1.865 1.578 19.827 0.0664 0.3304 -0.2461 +30396TIP3 H246581 1.856 1.651 19.959 0.9413 0.4103 -0.2290 +30397TIP3 OH246582 0.364 9.191 22.728 -0.1833 -0.7950 0.3167 +30397TIP3 H146583 0.300 9.205 22.658 0.8959 0.8074 -0.4089 +30397TIP3 H246584 0.448 9.210 22.687 0.4480 0.6585 2.1596 +30398TIP3 OH246585 6.100 3.213 2.702 0.3387 -0.1936 0.1870 +30398TIP3 H146586 6.074 3.261 2.623 1.2351 -0.1000 -0.0752 +30398TIP3 H246587 6.090 3.276 2.773 -0.9674 -0.4367 0.2333 +30399TIP3 OH246588 10.936 9.394 3.660 0.1375 0.3036 0.3354 +30399TIP3 H146589 10.905 9.471 3.708 -0.1460 0.8039 -0.6056 +30399TIP3 H246590 10.931 9.322 3.723 1.4856 1.2427 1.5927 +30400TIP3 OH246591 2.412 11.633 0.959 -0.5945 -0.5840 0.2315 +30400TIP3 H146592 2.455 11.549 0.977 1.3796 0.6670 1.7331 +30400TIP3 H246593 2.319 11.612 0.956 -0.2350 -2.6661 1.6493 +30401TIP3 OH246594 10.365 5.030 20.844 -0.0833 -0.4394 -0.2649 +30401TIP3 H146595 10.343 5.084 20.768 -1.6773 -1.0760 -0.2883 +30401TIP3 H246596 10.461 5.025 20.843 0.4474 4.5838 1.3019 +30402TIP3 OH246597 11.161 7.690 22.029 -0.4225 -0.3001 -0.0623 +30402TIP3 H146598 11.116 7.762 21.985 1.7925 0.6416 -0.9479 +30402TIP3 H246599 11.200 7.639 21.958 1.7925 0.2770 0.6475 +30403TIP3 OH246600 8.423 6.568 1.036 -0.6676 0.5331 0.4695 +30403TIP3 H146601 8.453 6.486 1.077 -2.7551 -0.6714 -0.2585 +30403TIP3 H246602 8.451 6.561 0.945 -2.3561 -0.2547 -0.0314 +30404TIP3 OH246603 0.119 6.813 22.533 0.2028 0.2787 -0.0521 +30404TIP3 H146604 0.164 6.892 22.502 -1.6263 0.9048 -1.3239 +30404TIP3 H246605 0.189 6.755 22.562 2.0577 0.3904 -3.6891 +30405TIP3 OH246606 4.052 0.961 18.324 -0.0299 -0.2874 -0.0732 +30405TIP3 H146607 4.041 0.912 18.243 -0.1528 0.7381 -0.6851 +30405TIP3 H246608 3.963 0.976 18.356 -0.0584 0.6396 -0.5638 +30406TIP3 OH246609 10.490 11.526 3.608 0.3993 -0.3054 -0.2237 +30406TIP3 H146610 10.556 11.553 3.673 -2.6456 2.4591 2.0589 +30406TIP3 H246611 10.445 11.452 3.649 -1.4628 1.3804 0.9312 +30407TIP3 OH246612 11.394 9.192 20.557 -0.0069 -0.4572 0.8045 +30407TIP3 H146613 11.418 9.180 20.466 0.6811 -2.1784 1.1717 +30407TIP3 H246614 11.299 9.200 20.557 0.0387 0.0797 -0.1082 +30408TIP3 OH246615 2.774 4.274 21.188 -0.8115 0.2589 0.2077 +30408TIP3 H146616 2.822 4.222 21.124 -0.6632 -0.3895 0.8220 +30408TIP3 H246617 2.780 4.364 21.157 0.1016 0.0769 -0.1627 +30409TIP3 OH246618 8.051 0.144 23.350 0.6065 0.3349 0.4343 +30409TIP3 H146619 8.133 0.172 23.309 -0.0759 0.5905 -0.7956 +30409TIP3 H246620 7.984 0.201 23.311 -0.7098 -2.3137 -1.4035 +30410TIP3 OH246621 0.431 2.030 21.498 -0.0070 1.0523 0.4144 +30410TIP3 H146622 0.407 2.003 21.409 -0.0925 1.7653 0.2130 +30410TIP3 H246623 0.497 2.098 21.485 0.5955 0.5748 0.9201 +30411TIP3 OH246624 8.279 8.587 19.318 0.2152 -0.1642 0.0903 +30411TIP3 H146625 8.194 8.577 19.360 0.8554 -0.6395 1.3311 +30411TIP3 H246626 8.314 8.669 19.355 -0.6908 1.3969 -2.2691 +30412TIP3 OH246627 4.514 4.635 22.221 -0.3216 0.1017 -0.0550 +30412TIP3 H146628 4.522 4.549 22.262 -1.5956 0.6170 1.3775 +30412TIP3 H246629 4.419 4.651 22.218 -0.0824 2.2117 1.4067 +30413TIP3 OH246630 8.973 2.101 23.510 -0.3056 -0.9381 -0.3450 +30413TIP3 H146631 8.919 2.131 23.436 -0.5566 0.2638 0.3058 +30413TIP3 H246632 9.020 2.025 23.476 0.3232 0.1594 -2.0517 +30414TIP3 OH246633 3.239 6.729 2.255 -0.6280 -0.2716 0.7132 +30414TIP3 H146634 3.217 6.636 2.246 0.5310 -0.5154 0.1908 +30414TIP3 H246635 3.320 6.739 2.204 -0.3401 0.8645 1.3696 +30415TIP3 OH246636 0.368 1.602 23.301 -0.0937 0.0990 -0.3465 +30415TIP3 H146637 0.359 1.577 23.209 1.8712 0.4865 -0.6902 +30415TIP3 H246638 0.420 1.531 23.339 -1.0678 -0.1614 0.5362 +30416TIP3 OH246639 5.067 0.862 0.002 0.3683 -0.2625 -0.5940 +30416TIP3 H146640 5.078 0.946 0.045 -1.2347 -2.1931 4.2770 +30416TIP3 H246641 5.151 0.845 -0.040 1.2863 2.9661 -0.3433 +30417TIP3 OH246642 7.007 9.864 22.627 1.0718 0.5641 0.2831 +30417TIP3 H146643 7.049 9.908 22.553 -0.3349 0.2799 -0.7419 +30417TIP3 H246644 7.009 9.771 22.604 -3.2321 0.6974 -1.7231 +30418TIP3 OH246645 7.916 4.457 1.921 0.0102 -0.1635 -0.4547 +30418TIP3 H146646 7.920 4.461 1.826 2.1535 -2.6113 -0.5940 +30418TIP3 H246647 7.892 4.366 1.940 -1.1244 0.4696 1.3645 +30419TIP3 OH246648 11.292 6.416 3.518 0.2480 0.1197 -0.3804 +30419TIP3 H146649 11.213 6.378 3.556 1.4434 -1.6512 0.4322 +30419TIP3 H246650 11.284 6.399 3.424 0.4243 -1.5943 -0.1139 +30420TIP3 OH246651 4.518 2.115 1.038 0.2312 -0.0586 -0.3857 +30420TIP3 H146652 4.518 2.211 1.033 -0.4480 -0.0799 -0.9806 +30420TIP3 H246653 4.607 2.089 1.015 0.5927 0.4467 0.3826 +30421TIP3 OH246654 3.155 6.051 0.496 0.1816 -0.2553 -0.1018 +30421TIP3 H146655 3.210 5.982 0.533 0.1047 0.1966 0.8818 +30421TIP3 H246656 3.069 6.037 0.536 -0.3762 -0.7743 -1.4021 +30422TIP3 OH246657 3.264 2.550 21.612 -0.0572 0.2704 0.0081 +30422TIP3 H146658 3.240 2.626 21.560 0.9730 0.2169 -0.5563 +30422TIP3 H246659 3.301 2.586 21.693 0.5822 0.3705 -0.3289 +30423TIP3 OH246660 0.682 2.127 0.200 0.1849 0.0034 -0.7966 +30423TIP3 H146661 0.766 2.084 0.184 -0.0185 -1.3404 1.3114 +30423TIP3 H246662 0.617 2.057 0.190 -0.3045 0.1379 1.1135 +30424TIP3 OH246663 8.509 1.536 22.997 -0.8319 0.0677 -0.0836 +30424TIP3 H146664 8.417 1.533 23.022 -0.7035 -1.9767 0.2721 +30424TIP3 H246665 8.530 1.447 22.969 1.1476 0.3882 0.2362 +30425TIP3 OH246666 1.341 6.190 19.712 -0.0428 -0.6287 -0.3490 +30425TIP3 H146667 1.414 6.157 19.660 -0.1399 -1.1328 -0.1672 +30425TIP3 H246668 1.370 6.183 19.802 -0.5137 -1.3480 -0.2427 +30426TIP3 OH246669 1.883 0.697 20.561 -0.0333 -0.2673 0.0718 +30426TIP3 H146670 1.835 0.693 20.479 -0.8770 0.9940 0.4865 +30426TIP3 H246671 1.816 0.698 20.629 0.6369 -0.4205 0.7580 +30427TIP3 OH246672 4.291 3.565 19.970 -0.1719 -0.0244 -0.0599 +30427TIP3 H146673 4.316 3.596 20.057 -2.6467 -1.1203 1.1380 +30427TIP3 H246674 4.201 3.594 19.959 0.5879 1.6679 -3.1067 +30428TIP3 OH246675 3.048 0.060 23.221 0.9719 0.1149 0.3014 +30428TIP3 H146676 3.036 0.004 23.145 2.4731 -1.1346 0.9262 +30428TIP3 H246677 3.140 0.048 23.245 0.1758 -0.9320 3.3211 +30429TIP3 OH246678 1.254 2.077 22.732 0.5823 -0.2127 -0.4290 +30429TIP3 H146679 1.309 2.025 22.791 2.2479 1.3004 -0.5533 +30429TIP3 H246680 1.187 2.114 22.789 0.4568 -1.0408 -0.0214 +30430TIP3 OH246681 9.311 6.337 19.713 0.4161 0.1059 -0.0961 +30430TIP3 H146682 9.351 6.376 19.791 0.7442 -0.8336 0.2164 +30430TIP3 H246683 9.308 6.243 19.732 2.8546 -0.5062 -2.2173 +30431TIP3 OH246684 6.120 9.606 0.490 0.3628 0.3007 0.2454 +30431TIP3 H146685 6.131 9.524 0.538 0.0716 -0.8740 -1.5763 +30431TIP3 H246686 6.132 9.581 0.398 2.1627 2.6399 -0.2512 +30432TIP3 OH246687 7.550 1.369 21.827 0.4108 -0.1228 -0.1929 +30432TIP3 H146688 7.507 1.300 21.777 -1.9017 1.6597 -0.8450 +30432TIP3 H246689 7.482 1.401 21.887 1.9008 0.5177 1.2159 +30433TIP3 OH246690 0.576 5.594 1.309 0.0058 -0.2622 0.4592 +30433TIP3 H146691 0.634 5.579 1.384 -2.2252 1.4798 2.7395 +30433TIP3 H246692 0.514 5.522 1.311 -0.3629 0.0558 0.6258 +30434TIP3 OH246693 0.518 2.062 2.281 -0.2276 -0.0563 0.9473 +30434TIP3 H146694 0.506 2.150 2.245 2.3105 0.1301 0.3553 +30434TIP3 H246695 0.449 2.010 2.239 -0.3293 1.1681 -0.5194 +30435TIP3 OH246696 4.696 9.933 4.172 -0.1639 0.4396 0.2465 +30435TIP3 H146697 4.637 10.008 4.176 0.1164 0.7202 -0.5763 +30435TIP3 H246698 4.676 9.892 4.087 -0.3354 -0.4379 0.6989 +30436TIP3 OH246699 6.189 1.849 21.827 -0.3987 -0.1846 -0.2467 +30436TIP3 H146700 6.221 1.863 21.916 -0.8993 1.0444 -0.2400 +30436TIP3 H246701 6.265 1.868 21.772 -0.1930 -0.5766 -0.1029 +30437TIP3 OH246702 1.405 10.874 19.543 -0.5314 0.0422 -0.7557 +30437TIP3 H146703 1.328 10.845 19.494 0.6188 -1.3130 -1.8496 +30437TIP3 H246704 1.379 10.958 19.581 -2.1876 0.1236 -1.9564 +30438TIP3 OH246705 0.678 9.037 22.533 -0.2886 0.1662 0.0251 +30438TIP3 H146706 0.643 9.125 22.521 -1.3133 -0.4128 -1.5370 +30438TIP3 H246707 0.733 9.022 22.456 0.5149 -0.2838 0.6682 +30439TIP3 OH246708 2.474 5.018 23.112 0.6595 -0.1789 -0.5311 +30439TIP3 H146709 2.553 4.977 23.074 -0.1506 -2.0797 -0.2943 +30439TIP3 H246710 2.414 5.026 23.038 -0.1781 -2.0093 -0.0942 +30440TIP3 OH246711 5.137 5.155 22.147 0.0023 -0.4050 -0.3563 +30440TIP3 H146712 5.194 5.229 22.128 1.1023 -1.3573 -0.8812 +30440TIP3 H246713 5.168 5.122 22.232 -0.2701 -0.4566 -0.2760 +30441TIP3 OH246714 5.654 5.190 0.631 -0.3183 0.0316 0.3818 +30441TIP3 H146715 5.597 5.131 0.679 1.5573 -1.9744 0.2770 +30441TIP3 H246716 5.742 5.154 0.643 0.6087 1.3498 -1.8071 +30442TIP3 OH246717 11.047 5.817 2.491 -0.2981 -0.4917 -0.0556 +30442TIP3 H146718 11.019 5.792 2.403 1.6699 -3.9768 0.1428 +30442TIP3 H246719 11.137 5.848 2.480 -1.0162 2.0156 0.4470 +30443TIP3 OH246720 1.034 2.897 0.275 -0.2358 -0.6008 0.4687 +30443TIP3 H146721 0.964 2.955 0.246 -1.6675 -1.4760 2.0037 +30443TIP3 H246722 1.104 2.910 0.211 -1.5995 0.6515 -0.8507 +30444TIP3 OH246723 4.878 8.701 22.191 -0.1050 -0.4057 -0.6281 +30444TIP3 H146724 4.869 8.671 22.282 2.0445 -1.5984 -0.7238 +30444TIP3 H246725 4.933 8.779 22.197 -2.2780 1.2286 -0.7403 +30445TIP3 OH246726 2.003 3.897 1.905 -0.2926 0.6006 0.2147 +30445TIP3 H146727 2.097 3.885 1.892 -0.3775 0.7127 -0.5711 +30445TIP3 H246728 1.990 3.991 1.895 -0.5679 0.5164 -0.2193 +30446TIP3 OH246729 4.231 6.814 0.164 0.1932 -0.0022 -0.5657 +30446TIP3 H146730 4.305 6.873 0.154 -0.6650 1.1584 -0.3969 +30446TIP3 H246731 4.268 6.732 0.195 1.5970 -0.0362 -2.2093 +30447TIP3 OH246732 2.686 4.493 1.487 0.0657 0.3080 -0.0331 +30447TIP3 H146733 2.699 4.588 1.487 0.4883 0.2574 -0.4303 +30447TIP3 H246734 2.601 4.480 1.445 0.2987 0.4828 -0.5730 +30448TIP3 OH246735 3.018 0.609 21.918 -0.4119 -0.0065 -0.0696 +30448TIP3 H146736 2.996 0.692 21.877 -0.5980 -0.1068 -0.1746 +30448TIP3 H246737 3.003 0.544 21.850 0.1518 -0.0830 -0.1223 +30449TIP3 OH246738 6.662 11.498 1.898 0.1397 0.2918 -0.0663 +30449TIP3 H146739 6.672 11.536 1.985 2.2590 0.7198 -0.4466 +30449TIP3 H246740 6.706 11.413 1.904 3.7163 1.8420 -1.6026 +30450TIP3 OH246741 4.452 11.265 20.159 0.4467 0.0374 0.7994 +30450TIP3 H146742 4.445 11.263 20.064 -0.0415 1.3944 0.7843 +30450TIP3 H246743 4.418 11.181 20.188 1.7894 -0.9191 -0.2759 +30451TIP3 OH246744 10.696 4.938 22.298 0.3718 -0.6269 0.1160 +30451TIP3 H146745 10.679 4.978 22.383 -1.0821 -0.2481 -0.3241 +30451TIP3 H246746 10.754 5.000 22.253 2.1803 -1.4266 1.2637 +30452TIP3 OH246747 7.612 3.465 2.237 -0.2238 -0.2445 -0.5290 +30452TIP3 H146748 7.528 3.510 2.241 -0.2295 -0.2952 0.0403 +30452TIP3 H246749 7.672 3.528 2.197 0.2097 1.0019 1.9127 +30453TIP3 OH246750 11.087 8.482 1.682 0.8011 -0.3253 -0.0054 +30453TIP3 H146751 11.092 8.515 1.592 2.6972 0.1722 0.2523 +30453TIP3 H246752 11.091 8.561 1.737 2.6184 -0.7764 0.5563 +30454TIP3 OH246753 3.808 10.926 2.484 0.2233 0.1897 -0.0692 +30454TIP3 H146754 3.729 10.969 2.452 0.9217 0.7351 -1.1259 +30454TIP3 H246755 3.874 10.996 2.485 0.6352 -0.1931 1.0602 +30455TIP3 OH246756 11.146 8.405 2.053 -0.0687 -0.6449 0.2411 +30455TIP3 H146757 11.051 8.396 2.040 0.1052 0.2252 -2.1400 +30455TIP3 H246758 11.159 8.498 2.067 0.6443 -0.3089 -2.2412 +30456TIP3 OH246759 5.497 1.425 2.568 -0.1606 0.3085 0.7231 +30456TIP3 H146760 5.466 1.389 2.652 -0.7424 0.8654 0.7588 +30456TIP3 H246761 5.532 1.350 2.521 2.8790 0.3820 2.6101 +30457TIP3 OH246762 5.456 9.065 20.804 0.4794 -0.0987 -0.3284 +30457TIP3 H146763 5.495 9.115 20.733 -0.9521 0.8761 -0.4660 +30457TIP3 H246764 5.361 9.078 20.794 0.1721 -1.2421 0.8082 +30458TIP3 OH246765 9.034 4.307 19.971 -0.3201 -0.3499 0.0734 +30458TIP3 H146766 9.085 4.385 19.951 -0.9703 0.1184 0.1998 +30458TIP3 H246767 8.996 4.281 19.887 0.2268 -0.7757 -0.0451 +30459TIP3 OH246768 11.576 8.560 20.291 0.3580 -0.3400 0.0911 +30459TIP3 H146769 11.600 8.501 20.362 0.0877 -0.8712 -0.2546 +30459TIP3 H246770 11.563 8.503 20.215 2.5878 0.3621 -0.9297 +30460TIP3 OH246771 6.116 2.526 0.512 0.2478 -0.1576 -0.4767 +30460TIP3 H146772 6.092 2.532 0.420 0.0544 4.2029 -0.3889 +30460TIP3 H246773 6.199 2.573 0.519 0.0974 -0.0817 1.5952 +30461TIP3 OH246774 2.145 3.158 19.528 -0.3053 -0.2310 0.4066 +30461TIP3 H146775 2.131 3.249 19.503 -1.2076 -0.6296 -0.6632 +30461TIP3 H246776 2.097 3.147 19.610 -0.8920 0.0769 0.1170 +30462TIP3 OH246777 3.666 6.383 22.220 -0.4376 -0.0591 0.0573 +30462TIP3 H146778 3.689 6.350 22.306 1.3087 -0.1578 -0.4120 +30462TIP3 H246779 3.699 6.473 22.219 2.8712 -1.1304 -1.6602 +30463TIP3 OH246780 4.175 8.410 21.571 -0.1602 0.0204 0.2606 +30463TIP3 H146781 4.089 8.443 21.598 0.5013 1.8583 0.2959 +30463TIP3 H246782 4.187 8.330 21.622 -1.0730 0.7466 1.6994 +30464TIP3 OH246783 9.027 8.872 3.173 -0.0995 0.0408 0.1167 +30464TIP3 H146784 9.047 8.864 3.080 -2.0084 -0.5909 -0.2805 +30464TIP3 H246785 9.109 8.903 3.213 0.6684 0.5850 -1.7870 +30465TIP3 OH246786 1.160 2.318 1.400 -0.5466 0.6155 0.1449 +30465TIP3 H146787 1.151 2.347 1.491 2.2087 0.5175 0.5491 +30465TIP3 H246788 1.074 2.332 1.361 -1.5215 1.6215 2.4914 +30466TIP3 OH246789 0.861 0.682 20.047 -0.2863 -0.3962 -0.4728 +30466TIP3 H146790 0.880 0.768 20.009 2.6021 -1.3293 -1.4438 +30466TIP3 H246791 0.805 0.701 20.122 -2.5716 1.9449 -2.5861 +30467TIP3 OH246792 2.973 5.377 2.726 -0.6473 -0.2285 -0.2104 +30467TIP3 H146793 2.929 5.452 2.686 -1.0748 -0.3147 0.0903 +30467TIP3 H246794 2.908 5.306 2.720 -0.1664 -0.6379 -0.6998 +30468TIP3 OH246795 7.809 2.545 2.878 -0.7850 0.2382 0.0594 +30468TIP3 H146796 7.776 2.588 2.957 -0.6227 2.7233 -1.1297 +30468TIP3 H246797 7.731 2.513 2.833 -1.2580 2.0669 -0.5099 +30469TIP3 OH246798 1.226 11.547 1.819 -0.3976 -0.2787 0.1217 +30469TIP3 H146799 1.174 11.582 1.891 -0.1802 1.0702 -0.3343 +30469TIP3 H246800 1.202 11.602 1.744 0.3809 -0.7747 -0.5091 +30470TIP3 OH246801 10.186 4.419 21.069 0.6801 0.0599 0.1855 +30470TIP3 H146802 10.132 4.343 21.051 1.0851 0.0019 -0.8219 +30470TIP3 H246803 10.274 4.383 21.082 1.1466 0.4476 -1.6373 +30471TIP3 OH246804 0.995 3.505 22.783 0.1033 0.5551 0.1096 +30471TIP3 H146805 1.084 3.491 22.816 0.0149 -2.3183 -0.6355 +30471TIP3 H246806 0.988 3.447 22.707 -2.4048 0.7483 0.1087 +30472TIP3 OH246807 0.776 1.408 3.961 -0.1673 -0.0932 -0.0189 +30472TIP3 H146808 0.725 1.483 3.992 -0.6249 -0.6956 0.7058 +30472TIP3 H246809 0.783 1.351 4.037 0.6429 -0.5442 -0.4177 +30473TIP3 OH246810 8.613 1.153 21.567 -0.2009 0.3527 0.0990 +30473TIP3 H146811 8.616 1.057 21.563 0.0671 0.3744 -0.2525 +30473TIP3 H246812 8.522 1.173 21.587 -0.4918 0.0569 -0.8640 +30474TIP3 OH246813 9.291 4.753 22.496 0.3199 -0.3415 0.4972 +30474TIP3 H146814 9.265 4.666 22.527 -1.0561 -0.7620 -1.6519 +30474TIP3 H246815 9.331 4.738 22.411 -1.0945 1.1957 -0.4991 +30475TIP3 OH246816 7.968 6.809 20.516 -0.2304 0.0254 -0.1741 +30475TIP3 H146817 8.035 6.745 20.539 -2.0163 -1.2658 1.9175 +30475TIP3 H246818 8.016 6.891 20.504 1.8738 -1.1896 -0.5667 +30476TIP3 OH246819 6.199 0.866 0.656 0.0219 0.5387 0.5478 +30476TIP3 H146820 6.253 0.794 0.689 0.7338 0.2939 -1.0362 +30476TIP3 H246821 6.236 0.944 0.697 1.0456 0.2733 0.1734 +30477TIP3 OH246822 0.271 9.299 21.395 -0.2949 0.2147 0.3322 +30477TIP3 H146823 0.272 9.206 21.375 -1.0632 0.0653 0.9245 +30477TIP3 H246824 0.180 9.325 21.383 0.2400 1.3542 -1.7756 +30478TIP3 OH246825 0.548 7.172 3.700 -0.2258 0.6154 -0.4307 +30478TIP3 H146826 0.482 7.103 3.713 -0.9189 0.9191 -2.0487 +30478TIP3 H246827 0.604 7.166 3.777 -0.2232 -1.8158 -0.5271 +30479TIP3 OH246828 6.482 6.026 1.563 -0.0229 -0.4849 0.0787 +30479TIP3 H146829 6.446 5.949 1.607 -0.9795 -0.5285 -0.7538 +30479TIP3 H246830 6.468 6.098 1.624 -1.9847 -0.4090 -0.3970 +30480TIP3 OH246831 7.069 11.665 4.250 0.5987 0.3439 -0.4150 +30480TIP3 H146832 7.017 11.710 4.183 -2.4110 -2.0042 0.1046 +30480TIP3 H246833 7.043 11.573 4.242 3.8682 -0.8006 0.7914 +30481TIP3 OH246834 2.537 7.950 0.435 0.3141 -0.1977 -0.7063 +30481TIP3 H146835 2.595 7.993 0.498 0.0765 0.7824 -1.1369 +30481TIP3 H246836 2.590 7.881 0.396 1.0573 0.3857 -0.7490 +30482TIP3 OH246837 6.887 9.359 1.887 0.5770 0.4245 -0.2612 +30482TIP3 H146838 6.897 9.427 1.821 1.4880 1.2292 0.6530 +30482TIP3 H246839 6.974 9.319 1.893 0.2332 -0.3393 -0.2787 +30483TIP3 OH246840 11.081 5.304 2.701 0.0226 0.1669 -0.0458 +30483TIP3 H146841 11.036 5.357 2.636 3.0967 0.3118 -2.2627 +30483TIP3 H246842 11.106 5.366 2.770 -1.5892 0.3684 0.4006 +30484TIP3 OH246843 10.148 5.088 3.391 -0.7231 0.1195 -0.0114 +30484TIP3 H146844 10.209 5.040 3.335 -0.2360 1.4684 -0.6862 +30484TIP3 H246845 10.065 5.041 3.381 -0.1797 -0.8024 -0.3353 +30485TIP3 OH246846 6.162 2.137 4.006 0.2755 -0.0196 0.6410 +30485TIP3 H146847 6.083 2.084 3.994 0.8784 -0.4859 -2.2265 +30485TIP3 H246848 6.234 2.079 3.980 1.4489 0.8191 1.8777 +30486TIP3 OH246849 3.828 3.533 2.404 0.3233 -0.2329 0.3992 +30486TIP3 H146850 3.842 3.481 2.482 -0.4550 -0.4740 0.3873 +30486TIP3 H246851 3.733 3.529 2.389 0.6215 -1.5769 -1.4986 +30487TIP3 OH246852 2.844 7.465 4.070 0.5384 0.1366 -0.0804 +30487TIP3 H146853 2.774 7.487 4.132 1.7549 0.0560 1.3988 +30487TIP3 H246854 2.833 7.527 3.998 -1.5315 -0.4047 -0.3104 +30488TIP3 OH246855 6.406 2.035 3.574 -0.1146 -0.3403 -0.4446 +30488TIP3 H146856 6.413 2.109 3.513 2.6203 -0.3387 -0.2475 +30488TIP3 H246857 6.407 2.075 3.661 0.2432 -0.5605 -0.3476 +30489TIP3 OH246858 7.525 1.276 0.397 0.0949 -0.0907 0.7707 +30489TIP3 H146859 7.599 1.301 0.452 -0.3980 -0.1769 1.5028 +30489TIP3 H246860 7.453 1.262 0.459 -0.7078 0.6142 0.0341 +30490TIP3 OH246861 11.713 6.619 2.444 0.1769 -0.2922 0.1990 +30490TIP3 H146862 11.690 6.585 2.357 -0.0431 -0.9357 0.5063 +30490TIP3 H246863 11.641 6.677 2.467 -0.0013 -0.4978 0.1610 +30491TIP3 OH246864 7.577 0.488 2.973 0.2952 0.2540 0.5703 +30491TIP3 H146865 7.505 0.486 3.037 0.7696 0.3808 1.1176 +30491TIP3 H246866 7.656 0.497 3.027 0.6717 0.7445 -0.0621 +30492TIP3 OH246867 4.621 5.674 2.594 0.5316 -0.3265 0.1551 +30492TIP3 H146868 4.590 5.615 2.525 1.1167 0.6873 -1.0274 +30492TIP3 H246869 4.716 5.660 2.595 0.4744 -0.6976 1.1270 +30493TIP3 OH246870 6.615 3.548 1.160 0.0287 0.1193 -0.0044 +30493TIP3 H146871 6.571 3.632 1.173 1.1311 0.4610 1.8334 +30493TIP3 H246872 6.704 3.571 1.134 0.1303 -0.4975 -0.2159 +30494TIP3 OH246873 6.350 5.516 0.203 -0.0609 0.0830 -0.7712 +30494TIP3 H146874 6.255 5.507 0.194 0.1125 -1.2645 -1.3823 +30494TIP3 H246875 6.386 5.454 0.141 1.2358 0.4927 -0.4493 +30495TIP3 OH246876 11.212 11.647 23.475 0.8916 0.3353 -0.1229 +30495TIP3 H146877 11.215 11.712 23.545 1.7200 0.7656 -0.5392 +30495TIP3 H246878 11.221 11.563 23.520 0.3320 0.5397 0.3786 +30496TIP3 OH246879 8.450 4.129 2.145 0.6545 -0.5992 -0.2591 +30496TIP3 H146880 8.441 4.203 2.085 -1.1546 -1.4951 -1.1656 +30496TIP3 H246881 8.529 4.148 2.195 1.2393 1.0389 -1.7220 +30497TIP3 OH246882 1.046 4.760 1.531 -0.4471 -0.3828 0.3217 +30497TIP3 H146883 1.014 4.741 1.620 0.7025 0.9365 1.0556 +30497TIP3 H246884 0.994 4.703 1.475 1.0796 -3.8437 2.0815 +30498TIP3 OH246885 4.229 4.389 23.313 0.1791 -0.0511 0.3995 +30498TIP3 H146886 4.234 4.478 23.278 0.5977 -0.6669 -1.2274 +30498TIP3 H246887 4.135 4.368 23.312 0.0370 0.5255 1.2270 +30499TIP3 OH246888 5.509 2.600 0.303 -0.8205 0.5654 0.0214 +30499TIP3 H146889 5.475 2.688 0.321 -0.1861 0.6920 0.6499 +30499TIP3 H246890 5.497 2.553 0.386 2.9736 1.4143 1.2551 +30500TIP3 OH246891 3.146 3.959 22.583 0.4529 0.0404 0.2130 +30500TIP3 H146892 3.239 3.941 22.595 0.4653 -0.7339 -0.8728 +30500TIP3 H246893 3.123 3.915 22.501 -1.0961 -0.6313 0.9478 +30501TIP3 OH246894 4.643 2.253 1.253 -0.5236 -0.4402 0.1725 +30501TIP3 H146895 4.626 2.332 1.201 -1.1755 0.2454 1.3938 +30501TIP3 H246896 4.572 2.193 1.230 -2.0499 0.6628 1.8097 +30502TIP3 OH246897 4.623 6.689 23.002 0.0842 0.6309 -0.2923 +30502TIP3 H146898 4.585 6.706 22.916 0.3249 3.3402 0.0451 +30502TIP3 H246899 4.705 6.738 23.002 1.4811 -1.5823 0.5413 +30503TIP3 OH246900 6.062 3.765 0.599 0.1747 0.1020 0.0762 +30503TIP3 H146901 6.054 3.784 0.692 -1.5116 -0.5973 0.1086 +30503TIP3 H246902 6.139 3.814 0.571 0.7051 0.3365 1.8237 +30504TIP3 OH246903 3.156 7.491 3.207 0.2891 -0.6481 0.6346 +30504TIP3 H146904 3.206 7.420 3.247 1.2771 0.3792 1.2984 +30504TIP3 H246905 3.109 7.531 3.280 -0.0413 -0.4420 0.3118 +30505TIP3 OH246906 10.514 0.660 0.278 -0.0744 0.4509 0.1819 +30505TIP3 H146907 10.497 0.566 0.275 -1.0953 0.6496 -1.1614 +30505TIP3 H246908 10.484 0.687 0.365 0.3055 -0.4695 0.6111 +30506TIP3 OH246909 5.807 8.717 22.097 0.2673 -0.5262 0.2875 +30506TIP3 H146910 5.824 8.670 22.178 0.2369 -0.3798 0.3813 +30506TIP3 H246911 5.827 8.655 22.028 0.4025 -0.6153 0.4068 +30507TIP3 OH246912 1.177 3.362 2.777 -0.0837 -0.3737 -0.1062 +30507TIP3 H146913 1.154 3.432 2.838 0.1126 0.1713 -0.6504 +30507TIP3 H246914 1.233 3.303 2.828 -2.6069 -1.7373 1.2643 +30508TIP3 OH246915 4.959 6.873 19.198 0.2505 0.0835 -0.3623 +30508TIP3 H146916 4.885 6.857 19.140 -0.8815 1.8175 0.4971 +30508TIP3 H246917 4.988 6.787 19.227 -0.8509 -0.6589 -1.4277 +30509TIP3 OH246918 11.421 4.025 22.509 -0.4187 0.3288 -0.0211 +30509TIP3 H146919 11.358 3.999 22.577 -0.4608 -1.9277 -0.8325 +30509TIP3 H246920 11.489 3.957 22.513 0.1491 0.7815 -1.4909 +30510TIP3 OH246921 3.613 3.876 23.401 0.9402 -0.2151 0.4202 +30510TIP3 H146922 3.644 3.785 23.396 0.8687 -0.1688 -1.3415 +30510TIP3 H246923 3.564 3.889 23.321 -1.8983 0.4038 2.1203 +30511TIP3 OH246924 2.125 8.735 1.738 -0.3102 -0.2632 -0.6092 +30511TIP3 H146925 2.114 8.826 1.763 0.7603 -0.5060 0.8720 +30511TIP3 H246926 2.062 8.687 1.792 1.1515 -0.6628 0.8200 +30512TIP3 OH246927 6.391 9.411 21.561 -0.3371 0.2328 -0.3602 +30512TIP3 H146928 6.337 9.364 21.497 -1.2548 2.9351 -1.7511 +30512TIP3 H246929 6.452 9.462 21.508 1.0487 0.1299 1.0792 +30513TIP3 OH246930 3.452 10.412 2.339 0.4896 0.1384 -0.3995 +30513TIP3 H146931 3.398 10.349 2.387 2.1829 -2.4236 -1.6702 +30513TIP3 H246932 3.522 10.434 2.400 1.0177 -0.8438 -0.6262 +30514TIP3 OH246933 6.621 2.619 0.935 0.1802 -0.2467 0.0347 +30514TIP3 H146934 6.636 2.711 0.955 0.7565 -0.4689 0.6581 +30514TIP3 H246935 6.542 2.619 0.880 0.7816 0.7065 -0.8666 +30515TIP3 OH246936 4.477 3.702 4.316 0.5654 -0.0275 -0.4551 +30515TIP3 H146937 4.540 3.671 4.381 0.6322 -1.3599 -1.1165 +30515TIP3 H246938 4.411 3.749 4.366 2.4436 2.1053 0.2067 +30516TIP3 OH246939 11.175 3.067 23.065 -0.4833 0.4070 0.2816 +30516TIP3 H146940 11.150 3.038 22.977 0.0896 0.7636 -0.0074 +30516TIP3 H246941 11.217 2.991 23.105 -0.8586 0.2054 0.2917 +30517TIP3 OH246942 8.739 2.979 23.497 -0.1841 -0.6394 -0.2779 +30517TIP3 H146943 8.659 3.029 23.482 -0.2580 -0.8141 -0.4689 +30517TIP3 H246944 8.755 2.987 23.591 0.0819 0.1642 -0.3757 +30518TIP3 OH246945 8.418 8.470 23.198 -0.4084 -0.2659 0.4179 +30518TIP3 H146946 8.484 8.506 23.139 0.1594 1.2727 1.9096 +30518TIP3 H246947 8.428 8.375 23.191 -0.2978 -0.1348 -1.8385 +30519TIP3 OH246948 9.474 0.521 1.818 0.3488 -0.2135 0.0921 +30519TIP3 H146949 9.534 0.593 1.801 0.5710 -0.6280 -0.9057 +30519TIP3 H246950 9.392 0.547 1.776 0.2872 -0.3374 0.1357 +30520TIP3 OH246951 10.137 11.203 2.308 0.0010 0.3664 -0.6218 +30520TIP3 H146952 10.224 11.242 2.303 0.5179 -0.7158 -0.4805 +30520TIP3 H246953 10.090 11.256 2.373 1.0750 0.0443 0.4638 +30521TIP3 OH246954 6.069 6.781 4.192 -0.1026 0.2883 0.0144 +30521TIP3 H146955 6.125 6.725 4.245 -1.1290 -1.5815 -0.7955 +30521TIP3 H246956 6.102 6.870 4.208 1.5554 -0.5171 1.3568 +30522TIP3 OH246957 10.826 3.254 0.957 0.2400 -0.1143 -0.1719 +30522TIP3 H146958 10.825 3.282 0.865 -0.3187 1.9473 0.4076 +30522TIP3 H246959 10.890 3.183 0.960 -0.7652 -1.2057 -2.4004 +30523TIP3 OH246960 5.429 2.629 3.869 0.2455 -0.0224 -0.0509 +30523TIP3 H146961 5.460 2.643 3.959 -0.5180 0.0668 0.2058 +30523TIP3 H246962 5.344 2.586 3.879 1.3212 -2.4804 -0.7711 +30524TIP3 OH246963 9.766 4.503 1.143 0.4818 0.5305 0.8868 +30524TIP3 H146964 9.810 4.542 1.219 0.9598 -1.3144 1.6191 +30524TIP3 H246965 9.726 4.423 1.178 0.2660 -0.0756 -0.6966 +30525TIP3 OH246966 8.485 4.932 3.261 0.1701 -0.4572 0.3847 +30525TIP3 H146967 8.408 4.939 3.318 -0.3507 -0.9789 -0.2401 +30525TIP3 H246968 8.450 4.936 3.172 0.7663 -1.5949 0.0814 +30526TIP3 OH246969 11.430 9.985 20.923 0.2518 0.5971 0.1685 +30526TIP3 H146970 11.390 9.989 20.837 -0.1696 -2.2375 0.1162 +30526TIP3 H246971 11.361 10.012 20.983 -0.4854 -0.3728 -0.2099 +30527TIP3 OH246972 8.040 8.681 3.475 -0.3733 -0.3408 0.6905 +30527TIP3 H146973 8.112 8.677 3.412 -0.5889 1.3972 0.2934 +30527TIP3 H246974 7.964 8.648 3.427 -0.5174 0.8963 0.0452 +30528TIP3 OH246975 1.736 4.231 1.868 0.6142 -0.1504 -0.3628 +30528TIP3 H146976 1.643 4.248 1.883 0.3941 -0.3958 -1.3736 +30528TIP3 H246977 1.761 4.169 1.936 -0.3881 -1.3699 -1.0673 +30529TIP3 OH246978 6.461 1.980 2.265 -0.5046 -0.8019 0.3170 +30529TIP3 H146979 6.390 1.978 2.201 0.1660 -2.5345 -0.4564 +30529TIP3 H246980 6.456 1.894 2.307 1.5987 -1.2954 -0.3300 +30530TIP3 OH246981 0.858 2.008 0.453 -0.4504 -0.7331 -0.4709 +30530TIP3 H146982 0.929 1.972 0.400 -0.3806 0.2325 -1.0384 +30530TIP3 H246983 0.900 2.033 0.535 -0.4838 -1.8391 -0.0931 +30531TIP3 OH246984 8.895 11.245 2.830 -0.3572 0.1419 -0.0659 +30531TIP3 H146985 8.979 11.284 2.810 -0.4880 -0.2920 -1.5380 +30531TIP3 H246986 8.915 11.177 2.894 0.5305 -0.4679 -0.9645 +30532TIP3 OH246987 0.162 3.411 19.329 -0.4613 -0.1434 -0.4922 +30532TIP3 H146988 0.193 3.324 19.304 -0.1863 -0.5422 1.1240 +30532TIP3 H246989 0.069 3.398 19.349 -1.1134 0.5135 -2.7777 +30533TIP3 OH246990 4.140 6.739 20.303 0.5627 -0.2331 -0.4758 +30533TIP3 H146991 4.147 6.834 20.314 0.8739 -0.3237 0.1140 +30533TIP3 H246992 4.118 6.706 20.390 0.4924 -0.7100 -0.6684 +30534TIP3 OH246993 9.189 4.979 1.754 0.3398 -0.3694 0.1763 +30534TIP3 H146994 9.218 5.020 1.836 -0.5498 -0.3147 0.4691 +30534TIP3 H246995 9.230 5.031 1.685 -1.2409 1.4172 0.5161 +30535TIP3 OH246996 2.284 10.487 22.751 -0.5475 0.4554 -0.0222 +30535TIP3 H146997 2.259 10.409 22.701 1.9000 0.3420 -1.2051 +30535TIP3 H246998 2.268 10.560 22.692 -1.1383 0.6969 0.4253 +30536TIP3 OH246999 0.921 3.452 20.884 -0.4492 -0.1763 0.7512 +30536TIP3 H147000 0.979 3.383 20.851 0.4672 1.0990 -0.4148 +30536TIP3 H247001 0.885 3.415 20.965 -0.3415 -2.1815 -0.0457 +30537TIP3 OH247002 0.270 1.670 1.019 0.1956 -0.0085 -0.2772 +30537TIP3 H147003 0.317 1.597 1.058 0.4773 0.4441 0.2512 +30537TIP3 H247004 0.177 1.647 1.026 0.3022 -0.5062 -0.5105 +30538TIP3 OH247005 10.897 6.842 22.710 0.1025 -0.2586 -0.0913 +30538TIP3 H147006 10.812 6.828 22.751 0.0838 1.7533 0.6441 +30538TIP3 H247007 10.911 6.936 22.715 2.8042 -0.6227 0.6871 +30539TIP3 OH247008 10.195 3.268 22.861 -0.5445 0.0563 -0.0605 +30539TIP3 H147009 10.254 3.337 22.829 0.5419 -0.0557 1.5568 +30539TIP3 H247010 10.221 3.256 22.952 -0.7989 -2.4040 -0.2550 +30540TIP3 OH247011 6.954 6.144 20.734 -0.3092 0.1255 -0.0727 +30540TIP3 H147012 7.008 6.127 20.657 -0.1082 -0.0896 0.1141 +30540TIP3 H247013 6.864 6.147 20.701 -0.2632 -0.4106 -0.2409 +30541TIP3 OH247014 1.474 2.426 3.890 0.7013 0.4525 0.2834 +30541TIP3 H147015 1.550 2.410 3.947 1.2239 1.1347 -0.2091 +30541TIP3 H247016 1.415 2.479 3.944 1.2872 1.2798 0.1355 +30542TIP3 OH247017 7.378 5.623 21.219 0.1661 0.4698 0.2675 +30542TIP3 H147018 7.289 5.637 21.249 -0.7460 -1.8549 -1.0797 +30542TIP3 H247019 7.411 5.710 21.198 -1.4526 1.4499 1.5781 +30543TIP3 OH247020 6.175 6.731 20.755 -0.2383 -0.2106 0.2406 +30543TIP3 H147021 6.144 6.677 20.683 -0.8776 1.8726 -1.1411 +30543TIP3 H247022 6.098 6.782 20.781 1.2044 3.0553 -1.3832 +30544TIP3 OH247023 0.913 2.281 3.393 0.4830 0.0240 -0.0349 +30544TIP3 H147024 0.875 2.368 3.381 2.3074 0.6413 -1.9621 +30544TIP3 H247025 0.854 2.222 3.346 0.6781 0.6303 -1.0694 +30545TIP3 OH247026 10.571 0.385 1.252 0.5805 0.2153 0.1900 +30545TIP3 H147027 10.503 0.422 1.308 -0.2313 -0.1814 -0.5129 +30545TIP3 H247028 10.562 0.291 1.262 1.1462 0.1601 0.2178 +30546TIP3 OH247029 7.059 4.536 1.364 -0.0110 0.1076 -0.0545 +30546TIP3 H147030 7.150 4.560 1.346 0.0980 -0.3615 -0.1264 +30546TIP3 H247031 7.018 4.530 1.278 0.2287 -1.0077 -0.1091 +30547TIP3 OH247032 10.455 1.755 22.839 0.4276 -0.7891 -0.4484 +30547TIP3 H147033 10.399 1.678 22.831 1.3482 -1.5924 0.4764 +30547TIP3 H247034 10.395 1.829 22.838 -0.7110 -1.6384 0.8870 +30548TIP3 OH247035 1.242 0.988 2.180 0.0983 -0.1402 0.1350 +30548TIP3 H147036 1.226 1.077 2.211 -0.5779 0.7700 -2.5965 +30548TIP3 H247037 1.332 0.969 2.206 0.0180 1.0239 1.3909 +30549TIP3 OH247038 3.502 4.918 4.294 -0.1744 -0.1064 0.2393 +30549TIP3 H147039 3.578 4.967 4.262 -0.9497 -0.2693 -2.0660 +30549TIP3 H247040 3.429 4.980 4.286 -0.3226 0.0851 2.5244 +30550TIP3 OH247041 1.562 3.241 1.403 -0.1359 -0.4613 0.3759 +30550TIP3 H147042 1.571 3.198 1.488 -2.2636 2.4463 2.2725 +30550TIP3 H247043 1.479 3.208 1.368 -1.2808 1.1550 1.3897 +30551TIP3 OH247044 6.827 0.469 22.195 0.3864 -0.4105 -0.3719 +30551TIP3 H147045 6.800 0.544 22.248 -0.2323 -1.5065 0.9364 +30551TIP3 H247046 6.906 0.498 22.150 -0.8417 1.6260 -1.3273 +30552TIP3 OH247047 8.694 1.689 21.494 -0.1567 -0.2795 -0.2727 +30552TIP3 H147048 8.660 1.603 21.472 -0.1047 -0.6799 1.1097 +30552TIP3 H247049 8.713 1.684 21.588 -0.7088 1.4054 -0.0309 +30553TIP3 OH247050 10.187 10.528 22.787 -0.6198 0.0180 0.5357 +30553TIP3 H147051 10.097 10.560 22.781 -0.1689 1.1588 -0.7317 +30553TIP3 H247052 10.240 10.608 22.796 0.2769 -0.6332 1.3219 +30554TIP3 OH247053 10.364 1.399 1.929 0.3406 -0.1545 -0.1270 +30554TIP3 H147054 10.452 1.362 1.933 0.2240 -0.3407 1.3739 +30554TIP3 H247055 10.320 1.365 2.007 -0.5422 1.1990 0.0051 +30555TIP3 OH247056 6.193 3.521 10.499 -0.3453 -0.0518 0.2219 +30555TIP3 H147057 6.196 3.504 10.405 2.9684 -1.4709 0.4806 +30555TIP3 H247058 6.187 3.617 10.505 2.3151 0.3349 -1.5371 +30556TIP3 OH247059 2.807 8.482 0.593 -0.5156 -0.1200 0.5647 +30556TIP3 H147060 2.758 8.552 0.635 -0.1415 -0.7982 2.1947 +30556TIP3 H247061 2.842 8.430 0.665 -0.3558 -1.6977 -0.5990 +30557TIP3 OH247062 7.609 1.037 20.958 -0.3656 -0.2259 -0.5416 +30557TIP3 H147063 7.576 1.111 21.009 1.4857 0.3900 -0.1330 +30557TIP3 H247064 7.567 0.960 20.996 0.1800 0.3226 1.2746 +30558TIP3 OH247065 2.942 8.725 21.153 -0.3724 -0.3523 -0.8314 +30558TIP3 H147066 2.917 8.672 21.077 0.5646 0.0652 -1.4553 +30558TIP3 H247067 3.033 8.749 21.135 0.2450 -1.1889 0.9677 +30559TIP3 OH247068 11.519 2.863 1.282 -0.2127 0.3175 -0.4042 +30559TIP3 H147069 11.461 2.882 1.355 -0.0892 -1.7633 0.3089 +30559TIP3 H247070 11.461 2.848 1.207 -0.5680 -0.6461 0.0417 +30560TIP3 OH247071 11.181 8.328 1.470 -0.3288 -0.2509 -0.0110 +30560TIP3 H147072 11.122 8.295 1.538 -2.0364 -1.0833 -1.8145 +30560TIP3 H247073 11.264 8.343 1.517 -1.8000 0.6247 2.5302 +30561TIP3 OH247074 1.059 5.649 2.523 -0.1180 -0.2183 -0.0466 +30561TIP3 H147075 1.026 5.719 2.580 -1.1831 0.4069 -1.3846 +30561TIP3 H247076 1.141 5.683 2.489 -1.1028 0.8776 -1.4742 +30562TIP3 OH247077 1.136 8.900 3.257 0.3020 -0.2876 -0.2726 +30562TIP3 H147078 1.119 8.865 3.170 -0.8450 0.2014 -0.2600 +30562TIP3 H247079 1.231 8.907 3.263 0.3658 0.3026 -1.7352 +30563TIP3 OH247080 7.479 1.433 23.010 -0.2270 0.1621 0.1969 +30563TIP3 H147081 7.449 1.523 23.024 -0.6645 0.2761 -1.3502 +30563TIP3 H247082 7.452 1.387 23.089 0.0508 1.3873 1.0475 +30564TIP3 OH247083 1.465 7.789 2.844 0.3537 0.3783 0.4061 +30564TIP3 H147084 1.551 7.793 2.801 -0.7174 0.4595 -1.8313 +30564TIP3 H247085 1.453 7.878 2.879 -0.2477 1.4767 -2.3281 +30565TIP3 OH247086 0.198 10.004 21.087 0.2065 -0.5644 -0.2485 +30565TIP3 H147087 0.208 10.049 21.004 -1.7435 -0.9544 -0.7512 +30565TIP3 H247088 0.145 9.927 21.066 0.0467 -0.8987 1.2693 +30566TIP3 OH247089 7.682 2.795 1.561 0.3780 -0.0584 -0.0995 +30566TIP3 H147090 7.674 2.715 1.614 0.8687 -2.1881 -2.9849 +30566TIP3 H247091 7.722 2.859 1.621 3.0387 -2.9524 1.5654 +30567TIP3 OH247092 0.451 6.243 1.475 -0.4049 -0.0639 0.0496 +30567TIP3 H147093 0.396 6.164 1.471 -1.0076 0.3043 0.7058 +30567TIP3 H247094 0.460 6.271 1.384 0.0859 -1.0662 -0.2265 +30568TIP3 OH247095 9.568 7.242 1.875 0.5293 -0.7299 0.1249 +30568TIP3 H147096 9.497 7.229 1.937 1.8061 -0.5760 1.6876 +30568TIP3 H247097 9.551 7.327 1.836 0.8729 0.2451 1.9729 +30569TIP3 OH247098 7.400 4.690 1.125 0.7283 -0.5365 -0.2280 +30569TIP3 H147099 7.435 4.779 1.129 -0.9946 0.1508 2.6181 +30569TIP3 H247100 7.309 4.700 1.100 0.1621 -1.3010 1.3562 +30570TIP3 OH247101 7.110 9.923 1.683 0.3782 0.3104 0.4313 +30570TIP3 H147102 7.022 9.961 1.687 -0.0409 -0.6400 0.6973 +30570TIP3 H247103 7.094 9.828 1.686 1.2079 -0.0413 -2.5803 +30571TIP3 OH247104 4.474 5.497 2.405 0.3341 0.5250 -0.4870 +30571TIP3 H147105 4.409 5.544 2.353 -0.5000 -1.8802 -1.7523 +30571TIP3 H247106 4.433 5.486 2.491 -1.2365 -1.4217 -1.4286 +30572TIP3 OH247107 6.245 3.084 3.066 -0.3403 0.4261 0.0723 +30572TIP3 H147108 6.224 3.045 2.981 -1.7838 1.4510 -0.0879 +30572TIP3 H247109 6.302 3.158 3.045 1.3699 -0.8039 0.2588 +30573TIP3 OH247110 2.971 10.219 2.772 -0.1642 -0.0689 -0.0136 +30573TIP3 H147111 2.958 10.140 2.719 -1.1683 -0.2560 0.4857 +30573TIP3 H247112 2.980 10.186 2.862 -0.7265 0.3896 0.2167 +30574TIP3 OH247113 5.723 9.087 20.585 -0.4018 -0.1514 -0.2660 +30574TIP3 H147114 5.709 9.159 20.524 -2.5597 1.0660 1.5072 +30574TIP3 H247115 5.646 9.032 20.577 -0.5862 -0.1373 1.0656 +30575TIP3 OH247116 6.824 3.506 0.739 0.0959 0.2433 -0.0013 +30575TIP3 H147117 6.831 3.587 0.688 -0.0242 -0.8410 -1.8310 +30575TIP3 H247118 6.847 3.532 0.828 -1.5377 2.6197 -0.1752 +30576TIP3 OH247119 7.255 1.570 1.891 -0.2259 -0.0019 0.4612 +30576TIP3 H147120 7.334 1.550 1.839 0.1662 1.7644 0.3235 +30576TIP3 H247121 7.203 1.627 1.834 -0.5369 0.6863 1.4195 +30577TIP3 OH247122 8.016 5.845 3.250 0.9923 0.0899 0.1819 +30577TIP3 H147123 8.038 5.822 3.159 1.7324 -0.4020 0.4774 +30577TIP3 H247124 8.010 5.760 3.295 -2.8527 0.0131 -0.1165 +30578TIP3 OH247125 10.149 2.807 22.349 -0.3689 0.2087 -0.4525 +30578TIP3 H147126 10.165 2.824 22.256 1.4749 1.6443 0.0545 +30578TIP3 H247127 10.054 2.800 22.357 -0.5474 -0.1316 -2.4585 +30579TIP3 OH247128 9.131 5.504 2.032 0.6183 0.0108 0.1486 +30579TIP3 H147129 9.214 5.491 2.077 -0.5727 0.6728 2.7130 +30579TIP3 H247130 9.077 5.552 2.094 -0.4494 3.1313 -2.8993 +30580TIP3 OH247131 9.505 4.478 1.453 -0.3891 0.1745 -0.2801 +30580TIP3 H147132 9.566 4.413 1.419 -1.1801 -1.5939 1.4941 +30580TIP3 H247133 9.453 4.505 1.377 1.9061 1.0383 -1.6411 +30581TIP3 OH247134 6.092 9.067 0.373 -0.5292 -0.1505 0.4841 +30581TIP3 H147135 6.029 9.133 0.344 0.1090 0.7598 1.1522 +30581TIP3 H247136 6.039 9.005 0.424 -1.4198 -1.0660 -1.4626 +30582TIP3 OH247137 6.874 3.390 22.980 0.8175 -0.0118 -0.3907 +30582TIP3 H147138 6.821 3.469 22.996 0.4139 -0.4099 0.3249 +30582TIP3 H247139 6.817 3.333 22.929 1.4346 0.5073 -1.6865 +30583TIP3 OH247140 2.872 6.662 0.169 0.2110 0.8023 -1.0370 +30583TIP3 H147141 2.862 6.568 0.155 2.3543 0.4430 -0.4609 +30583TIP3 H247142 2.786 6.698 0.150 -1.0439 -1.4198 0.0554 +30584TIP3 OH247143 3.204 8.258 22.580 -0.3384 0.0892 -0.6229 +30584TIP3 H147144 3.257 8.217 22.649 -1.3666 -0.5421 -0.1946 +30584TIP3 H247145 3.267 8.311 22.530 0.8772 -1.3266 -0.6716 +30585TIP3 OH247146 2.968 5.067 0.343 0.2013 -0.4380 -0.1032 +30585TIP3 H147147 3.012 5.149 0.322 -0.5772 0.9992 3.2199 +30585TIP3 H247148 3.016 5.033 0.419 -2.1480 -0.6164 1.4193 +30586TIP3 OH247149 9.213 5.455 1.469 -0.5424 -0.0720 0.0227 +30586TIP3 H147150 9.188 5.377 1.418 0.3830 -1.5546 1.7231 +30586TIP3 H247151 9.174 5.441 1.555 0.2512 0.9951 0.5831 +30587TIP3 OH247152 0.648 2.707 4.189 0.4255 -0.4927 0.6760 +30587TIP3 H147153 0.587 2.635 4.205 -0.9508 0.8537 1.8030 +30587TIP3 H247154 0.735 2.666 4.195 -0.2984 -2.5046 -1.1899 +30588TIP3 OH247155 1.550 4.538 23.101 0.0765 0.2803 -0.3937 +30588TIP3 H147156 1.522 4.471 23.163 -1.0788 0.1443 -1.0385 +30588TIP3 H247157 1.564 4.491 23.019 -0.3586 0.7516 -0.7508 +30589TIP3 OH247158 8.426 7.098 4.424 0.0641 0.0136 0.3119 +30589TIP3 H147159 8.499 7.132 4.476 0.8373 1.2965 -1.5204 +30589TIP3 H247160 8.460 7.017 4.385 -0.9288 -1.6498 2.6390 +30590TIP3 OH247161 11.525 11.469 22.162 0.5454 0.1009 -0.1641 +30590TIP3 H147162 11.595 11.487 22.225 -0.7826 -1.8401 2.0358 +30590TIP3 H247163 11.554 11.392 22.115 0.7392 0.4817 -0.6756 +30591TIP3 OH247164 10.442 3.191 2.524 -0.2101 0.3925 -0.0110 +30591TIP3 H147165 10.395 3.241 2.458 -0.5710 0.8920 0.6132 +30591TIP3 H247166 10.479 3.117 2.476 -1.6973 -0.0625 -0.5131 +30592TIP3 OH247167 5.196 0.872 2.808 0.4000 -0.1373 -0.3581 +30592TIP3 H147168 5.270 0.900 2.754 0.4318 0.7538 0.1253 +30592TIP3 H247169 5.120 0.916 2.769 0.5032 0.9704 0.6279 +30593TIP3 OH247170 7.584 4.104 1.658 0.0938 0.3990 -0.0682 +30593TIP3 H147171 7.564 4.166 1.588 0.9347 2.5615 1.4886 +30593TIP3 H247172 7.667 4.134 1.694 -0.4802 -0.3779 2.0826 +30594TIP3 OH247173 11.215 4.579 2.969 -0.8444 0.0067 0.2067 +30594TIP3 H147174 11.262 4.496 2.968 -3.3880 -1.5370 0.2636 +30594TIP3 H247175 11.256 4.631 2.900 0.1794 -1.6607 -0.5032 +30595TIP3 OH247176 0.342 10.701 2.470 1.5608 0.7677 -0.1693 +30595TIP3 H147177 0.307 10.790 2.474 0.4548 0.3126 1.4339 +30595TIP3 H247178 0.432 10.712 2.439 0.8692 2.2370 -1.8488 +30596TIP3 OH247179 7.641 4.074 2.113 -0.4267 -0.1984 0.0396 +30596TIP3 H147180 7.722 4.124 2.104 0.1431 -0.7083 1.8964 +30596TIP3 H247181 7.648 4.004 2.048 1.3632 -1.1384 1.1801 +30597TIP3 OH247182 0.611 3.300 22.173 0.0994 0.0372 0.1125 +30597TIP3 H147183 0.517 3.306 22.157 0.0726 0.6952 0.4562 +30597TIP3 H247184 0.642 3.391 22.166 0.8036 -0.2389 -0.5564 +30598TIP3 OH247185 10.116 3.220 22.019 0.7656 -0.1083 -0.1175 +30598TIP3 H147186 10.054 3.292 22.027 0.5752 -0.4838 3.8250 +30598TIP3 H247187 10.200 3.262 22.003 0.0743 0.5798 -2.3971 +30599TIP3 OH247188 3.438 2.324 2.400 0.0225 0.3254 -0.3442 +30599TIP3 H147189 3.441 2.230 2.417 -0.0066 -0.2324 -2.9949 +30599TIP3 H247190 3.345 2.345 2.397 -0.1577 -0.4341 -3.4405 +30600TIP3 OH247191 9.125 2.642 22.016 -0.2684 0.6174 0.3728 +30600TIP3 H147192 9.213 2.666 22.046 0.3134 1.4658 -1.7910 +30600TIP3 H247193 9.114 2.551 22.042 1.2024 0.5393 0.7865 +30601TIP3 OH247194 10.881 1.509 22.602 0.2533 -0.3612 0.4389 +30601TIP3 H147195 10.794 1.502 22.563 0.3919 -0.6268 0.1699 +30601TIP3 H247196 10.940 1.515 22.527 0.3998 0.7223 0.6244 +30602TIP3 OH247197 1.880 6.965 23.113 -0.0612 0.1223 0.4704 +30602TIP3 H147198 1.836 7.004 23.038 0.9131 0.0197 -0.1678 +30602TIP3 H247199 1.853 7.019 23.187 -1.4105 -0.0636 0.1398 +30603TIP3 OH247200 9.787 10.882 20.650 0.2396 0.0587 -0.4196 +30603TIP3 H147201 9.881 10.897 20.660 0.7279 -2.8664 0.3821 +30603TIP3 H247202 9.777 10.787 20.655 -2.6933 0.2087 -1.3508 +30604TIP3 OH247203 8.107 7.914 22.149 -0.1598 -0.5514 -0.6167 +30604TIP3 H147204 8.047 7.865 22.206 -0.1609 0.7682 0.5783 +30604TIP3 H247205 8.194 7.892 22.182 -0.1619 0.2471 -0.0499 +30605TIP3 OH247206 8.736 3.183 22.117 -0.6418 0.4069 -0.1089 +30605TIP3 H147207 8.814 3.195 22.063 -0.8727 1.7645 -0.1752 +30605TIP3 H247208 8.710 3.092 22.102 2.8052 -1.2563 2.4867 +30606TIP3 OH247209 11.258 4.722 4.139 0.2076 -0.0705 0.0942 +30606TIP3 H147210 11.183 4.776 4.114 -0.4549 -1.9156 -2.3122 +30606TIP3 H247211 11.326 4.785 4.164 -1.5645 1.7068 0.6572 +30607TIP3 OH247212 8.570 0.659 3.209 0.4975 0.2600 0.2268 +30607TIP3 H147213 8.618 0.736 3.178 0.4246 1.0880 2.0539 +30607TIP3 H247214 8.605 0.642 3.297 -0.3292 -1.0816 0.3346 +30608TIP3 OH247215 9.092 7.165 20.053 -0.6549 -0.2323 0.1722 +30608TIP3 H147216 9.159 7.189 20.118 -0.6321 -0.8426 0.3898 +30608TIP3 H247217 9.135 7.099 19.999 -0.8461 -0.0944 -0.1464 +30609TIP3 OH247218 9.467 6.461 0.823 0.0869 0.3537 0.1664 +30609TIP3 H147219 9.475 6.422 0.736 -1.6789 -0.6223 0.3870 +30609TIP3 H247220 9.440 6.388 0.879 -0.6424 1.3457 1.1414 +30610TIP3 OH247221 10.635 8.487 23.036 0.0311 0.5760 0.4266 +30610TIP3 H147222 10.553 8.470 22.990 0.3448 1.1810 -0.3738 +30610TIP3 H247223 10.639 8.582 23.044 -0.8333 0.4575 3.2631 +30611TIP3 OH247224 0.082 7.990 22.003 0.6076 -0.6693 -0.2094 +30611TIP3 H147225 0.011 7.951 22.054 -0.0492 0.8163 0.0378 +30611TIP3 H247226 0.051 7.988 21.912 0.8931 -1.3765 -0.3001 +30612TIP3 OH247227 4.852 0.590 0.434 -0.4148 -0.2123 0.0784 +30612TIP3 H147228 4.887 0.521 0.378 -0.1856 0.0999 -0.1619 +30612TIP3 H247229 4.849 0.667 0.378 1.7538 0.6426 1.0461 +30613TIP3 OH247230 5.582 0.792 23.155 0.0691 -0.2913 0.2315 +30613TIP3 H147231 5.574 0.746 23.239 0.5146 0.1365 0.5131 +30613TIP3 H247232 5.639 0.737 23.103 -0.0566 -0.4652 0.2754 +30614TIP3 OH247233 11.326 1.303 22.432 -0.0727 1.0727 0.2767 +30614TIP3 H147234 11.392 1.234 22.428 -0.3040 0.8991 -1.9973 +30614TIP3 H247235 11.376 1.384 22.435 0.2161 0.8971 0.1946 +30615TIP3 OH247236 5.267 5.744 21.106 0.2117 0.2170 -0.0887 +30615TIP3 H147237 5.335 5.706 21.161 0.2298 1.0740 0.5065 +30615TIP3 H247238 5.265 5.690 21.028 1.7570 0.3382 -0.2344 +30616TIP3 OH247239 6.772 1.831 22.331 0.5884 0.3374 -0.2958 +30616TIP3 H147240 6.793 1.761 22.393 -0.4832 -1.4760 -1.8696 +30616TIP3 H247241 6.686 1.808 22.298 0.1863 2.4673 -0.8598 +30617TIP3 OH247242 9.989 4.070 1.245 -0.2641 -0.6497 0.1273 +30617TIP3 H147243 10.054 4.000 1.241 -0.4155 -0.7661 -0.3733 +30617TIP3 H247244 10.040 4.151 1.248 -0.0835 -0.7857 1.0406 +30618TIP3 OH247245 6.517 7.062 20.959 0.4748 -0.4692 0.1071 +30618TIP3 H147246 6.451 7.094 20.898 -0.4419 0.3223 1.4588 +30618TIP3 H247247 6.493 7.101 21.043 1.3859 -1.9385 1.0916 +30619TIP3 OH247248 3.081 4.772 21.521 -0.2662 0.2591 0.1787 +30619TIP3 H147249 3.119 4.799 21.605 0.0220 4.1533 -1.0239 +30619TIP3 H247250 2.990 4.752 21.542 0.1335 -0.2069 1.6240 +30620TIP3 OH247251 10.992 7.277 3.555 0.3857 -0.2897 -0.4627 +30620TIP3 H147252 11.026 7.219 3.623 0.4681 -1.0938 -1.1619 +30620TIP3 H247253 10.916 7.318 3.594 0.8043 -0.2491 0.3296 +30621TIP3 OH247254 4.902 4.966 22.730 0.0637 -0.1902 -0.4057 +30621TIP3 H147255 4.822 5.018 22.737 -1.1467 -1.7598 -1.8908 +30621TIP3 H247256 4.917 4.957 22.636 2.6603 0.9716 -0.2088 +30622TIP3 OH247257 3.049 7.135 19.998 0.4032 -0.2185 0.4897 +30622TIP3 H147258 3.132 7.181 20.007 1.1172 -1.2406 -0.5564 +30622TIP3 H247259 2.982 7.202 20.015 1.4207 0.6327 1.2761 +30623TIP3 OH247260 6.560 9.795 2.949 -0.3849 0.1187 0.4069 +30623TIP3 H147261 6.650 9.761 2.954 -0.5848 -0.2902 1.6176 +30623TIP3 H247262 6.561 9.873 3.005 -0.5745 0.6333 -0.2927 +30624TIP3 OH247263 10.246 4.720 2.636 -0.1204 0.1941 0.4964 +30624TIP3 H147264 10.199 4.646 2.597 0.5319 0.3843 -0.6938 +30624TIP3 H247265 10.325 4.682 2.674 0.5364 0.3414 -0.6819 +30625TIP3 OH247266 3.096 6.170 22.500 -0.3589 0.0678 -0.3770 +30625TIP3 H147267 3.028 6.185 22.435 -1.5891 -0.3558 0.7536 +30625TIP3 H247268 3.060 6.206 22.581 1.1255 0.5847 0.0991 +30626TIP3 OH247269 10.819 8.732 19.783 -0.4565 -0.2209 0.6058 +30626TIP3 H147270 10.879 8.658 19.771 1.5534 1.6901 -2.4679 +30626TIP3 H247271 10.756 8.724 19.712 -1.1611 0.1939 1.1763 +30627TIP3 OH247272 5.515 9.167 23.139 -0.2457 0.1212 -0.1750 +30627TIP3 H147273 5.543 9.099 23.078 -0.2748 -0.3786 0.3551 +30627TIP3 H247274 5.447 9.125 23.192 -0.3013 0.5833 0.1247 +30628TIP3 OH247275 7.546 9.670 3.690 -0.2882 0.4804 -0.2635 +30628TIP3 H147276 7.527 9.579 3.668 -1.4965 0.4404 0.8117 +30628TIP3 H247277 7.490 9.721 3.633 0.0626 0.5424 -0.5560 +30629TIP3 OH247278 9.786 3.021 22.735 -0.5150 0.0958 -0.0147 +30629TIP3 H147279 9.726 3.066 22.675 -0.1758 -0.3094 -0.6823 +30629TIP3 H247280 9.870 3.021 22.689 0.2169 1.3281 1.2382 +30630TIP3 OH247281 10.014 3.005 1.029 0.2932 -0.9477 -0.2068 +30630TIP3 H147282 9.971 2.960 1.101 1.9260 0.2149 1.5923 +30630TIP3 H247283 10.048 3.086 1.067 -0.3668 0.6490 -2.7281 +30631TIP3 OH247284 6.644 2.763 21.794 -0.4761 -0.3160 -0.1030 +30631TIP3 H147285 6.563 2.712 21.801 -0.0272 -0.9729 0.2595 +30631TIP3 H247286 6.713 2.704 21.822 0.0858 0.3993 0.0387 +30632TIP3 OH247287 7.129 5.536 22.621 0.0818 -0.1450 0.1092 +30632TIP3 H147288 7.212 5.535 22.669 0.1489 2.1001 0.1403 +30632TIP3 H247289 7.118 5.627 22.594 -1.1691 -0.8596 -2.0525 +30633TIP3 OH247290 5.586 0.769 1.238 0.7718 0.1760 0.3830 +30633TIP3 H147291 5.575 0.704 1.307 -1.6407 0.3098 0.2248 +30633TIP3 H247292 5.649 0.731 1.178 0.9865 -1.0767 1.3636 +30634TIP3 OH247293 7.092 8.827 20.742 -0.5499 -0.5789 0.3108 +30634TIP3 H147294 7.105 8.787 20.656 0.5294 0.0308 0.1860 +30634TIP3 H247295 7.046 8.909 20.724 -0.4489 -0.5181 0.3298 +30635TIP3 OH247296 0.156 10.078 2.851 0.0175 -0.2183 0.7737 +30635TIP3 H147297 0.203 10.008 2.897 -2.6513 -0.9042 2.7415 +30635TIP3 H247298 0.098 10.031 2.790 -0.7979 0.3232 1.1126 +30636TIP3 OH247299 4.841 5.045 3.923 0.3773 -0.0681 -0.5771 +30636TIP3 H147300 4.749 5.031 3.943 0.6612 -2.3330 -0.6253 +30636TIP3 H247301 4.886 5.031 4.007 0.7655 -0.0098 -0.7723 +30637TIP3 OH247302 5.805 3.836 3.448 0.6599 0.2432 0.3213 +30637TIP3 H147303 5.786 3.774 3.518 -0.7893 0.6542 0.3101 +30637TIP3 H247304 5.734 3.824 3.385 1.2817 0.7425 -0.5064 +30638TIP3 OH247305 10.679 7.183 23.370 0.5951 0.5730 0.1082 +30638TIP3 H147306 10.725 7.165 23.289 -2.0938 1.9101 -1.8603 +30638TIP3 H247307 10.671 7.098 23.413 1.1110 -0.3711 -1.5841 +30639TIP3 OH247308 2.665 6.907 19.651 -0.6114 -0.3289 -0.3290 +30639TIP3 H147309 2.698 6.959 19.578 -0.3629 0.2161 0.1729 +30639TIP3 H247310 2.595 6.853 19.612 -2.5010 2.0121 -0.4196 +30640TIP3 OH247311 7.900 10.865 1.587 0.0909 0.0157 0.7242 +30640TIP3 H147312 7.846 10.807 1.533 0.8808 -0.6133 0.6048 +30640TIP3 H247313 7.950 10.917 1.523 -0.8366 1.0723 0.8186 +30641TIP3 OH247314 0.127 3.047 0.229 0.2377 -0.7060 -0.0943 +30641TIP3 H147315 0.069 3.108 0.184 -0.7537 -0.4015 1.5051 +30641TIP3 H247316 0.081 2.964 0.228 0.6527 -0.9358 -0.4743 +30642TIP3 OH247317 4.697 7.386 0.625 -0.2107 0.5477 -0.0087 +30642TIP3 H147318 4.607 7.419 0.634 -0.3979 0.4590 -1.3838 +30642TIP3 H247319 4.743 7.454 0.576 -0.2169 -0.5390 -1.5834 +30643TIP3 OH247320 8.939 11.110 1.825 0.4538 -0.0594 0.3646 +30643TIP3 H147321 8.849 11.118 1.858 0.2210 -0.5434 -0.1470 +30643TIP3 H247322 8.945 11.176 1.756 -0.0170 -1.0730 -0.6822 +30644TIP3 OH247323 8.634 8.865 1.434 0.1555 -0.2366 -0.2870 +30644TIP3 H147324 8.667 8.927 1.500 -1.2686 -0.3615 0.5952 +30644TIP3 H247325 8.710 8.814 1.408 1.3003 1.6437 -0.7791 +30645TIP3 OH247326 9.128 2.259 1.247 0.9856 -0.3150 0.1138 +30645TIP3 H147327 9.111 2.316 1.323 0.1881 -0.1530 -0.1749 +30645TIP3 H247328 9.041 2.234 1.216 1.2086 1.2963 -2.0209 +30646TIP3 OH247329 2.005 4.278 1.460 0.3604 -0.1510 0.3934 +30646TIP3 H147330 1.933 4.303 1.401 2.1078 1.6081 -1.1543 +30646TIP3 H247331 1.972 4.299 1.547 -1.6010 -0.9897 -0.0863 +30647TIP3 OH247332 3.387 6.014 4.554 0.3248 -0.0128 0.1201 +30647TIP3 H147333 3.382 5.924 4.587 -0.4265 -0.0681 -0.1407 +30647TIP3 H247334 3.347 6.010 4.467 1.2333 0.3685 -0.3268 +30648TIP3 OH247335 6.836 7.445 3.183 0.5820 -0.1742 0.0761 +30648TIP3 H147336 6.842 7.404 3.269 -0.7211 0.2296 0.3845 +30648TIP3 H247337 6.925 7.444 3.149 0.8702 -1.6529 0.8103 +30649TIP3 OH247338 11.409 5.435 2.745 -0.0810 0.1726 0.2540 +30649TIP3 H147339 11.399 5.460 2.837 -0.3520 -1.4864 0.7036 +30649TIP3 H247340 11.452 5.350 2.747 0.4895 0.3877 -1.1983 +30650TIP3 OH247341 6.706 2.542 22.129 -0.1605 -0.1574 -0.4353 +30650TIP3 H147342 6.718 2.549 22.034 0.3686 2.1154 -0.2632 +30650TIP3 H247343 6.794 2.554 22.164 -0.7127 1.7693 0.4013 +30651TIP3 OH247344 8.967 8.896 22.806 -0.3779 0.0175 0.6509 +30651TIP3 H147345 9.023 8.841 22.861 -1.0986 0.6436 2.0823 +30651TIP3 H247346 8.952 8.974 22.859 -0.5670 0.9467 -0.7402 +30652TIP3 OH247347 1.615 6.798 0.119 0.5374 -0.0415 0.2669 +30652TIP3 H147348 1.612 6.712 0.078 1.5992 -1.0822 2.2189 +30652TIP3 H247349 1.670 6.850 0.061 -0.5425 -0.4907 -1.2110 +30653TIP3 OH247350 2.843 10.474 2.703 0.0158 0.1095 -0.4722 +30653TIP3 H147351 2.793 10.478 2.785 -0.3931 -0.9967 -0.6581 +30653TIP3 H247352 2.879 10.385 2.701 1.6649 0.7361 -0.5469 +30654TIP3 OH247353 2.712 5.598 1.183 -0.4588 -0.5926 0.8034 +30654TIP3 H147354 2.639 5.652 1.153 0.0227 0.2485 1.0864 +30654TIP3 H247355 2.755 5.569 1.102 0.4758 1.1682 0.6017 +30655TIP3 OH247356 1.983 2.709 0.722 -0.0883 0.1996 0.1521 +30655TIP3 H147357 1.964 2.706 0.816 -1.2935 -0.4051 -0.0993 +30655TIP3 H247358 1.899 2.693 0.679 0.5398 -0.0684 -1.0312 +30656TIP3 OH247359 11.281 1.945 1.399 0.3826 0.3601 0.5885 +30656TIP3 H147360 11.260 1.889 1.324 -0.3646 0.2446 0.8732 +30656TIP3 H247361 11.210 1.929 1.462 0.6631 0.9226 1.0628 +30657TIP3 OH247362 1.955 8.233 20.881 0.6481 0.0908 -0.2210 +30657TIP3 H147363 2.046 8.233 20.910 0.5702 0.3262 0.0278 +30657TIP3 H247364 1.960 8.226 20.786 1.0637 3.4987 -0.5844 +30658TIP3 OH247365 9.784 9.787 0.262 0.2263 -0.0448 -0.4431 +30658TIP3 H147366 9.829 9.705 0.279 0.2683 0.1662 0.5211 +30658TIP3 H247367 9.854 9.852 0.255 0.2290 -0.1649 -1.7565 +30659TIP3 OH247368 8.386 8.781 2.771 -1.1430 -0.1666 0.4092 +30659TIP3 H147369 8.300 8.772 2.811 -1.5602 -0.5015 -0.5542 +30659TIP3 H247370 8.373 8.837 2.695 -0.7924 -1.3191 -0.5425 +30660TIP3 OH247371 4.857 8.392 3.341 -0.1927 -0.1657 -0.4039 +30660TIP3 H147372 4.933 8.423 3.292 -0.1307 -1.2200 -1.0050 +30660TIP3 H247373 4.882 8.402 3.433 0.4091 0.1245 -0.5950 +30661TIP3 OH247374 6.953 3.106 2.295 0.0824 0.1089 0.0325 +30661TIP3 H147375 6.987 3.047 2.227 -2.2645 0.5677 -1.6533 +30661TIP3 H247376 6.979 3.193 2.265 -2.1306 0.4384 -1.1206 +30662TIP3 OH247377 5.126 10.915 3.031 -0.0127 0.2195 0.5212 +30662TIP3 H147378 5.107 10.878 3.118 -0.9447 0.5120 0.4537 +30662TIP3 H247379 5.212 10.881 3.009 0.2167 0.0902 1.5411 +30663TIP3 OH247380 5.868 0.860 2.669 -0.3875 -0.4916 0.9114 +30663TIP3 H147381 5.825 0.798 2.609 -1.2242 0.1165 0.8611 +30663TIP3 H247382 5.801 0.881 2.734 -0.2027 0.5383 0.7883 +30664TIP3 OH247383 0.370 6.801 2.201 0.1126 -0.3099 0.9632 +30664TIP3 H147384 0.417 6.744 2.140 -0.1395 -1.5887 1.9340 +30664TIP3 H247385 0.294 6.832 2.151 1.1452 0.5650 -0.1218 +30665TIP3 OH247386 8.850 10.712 4.254 0.2080 0.0497 0.1268 +30665TIP3 H147387 8.776 10.750 4.302 -0.2993 1.0301 -1.3224 +30665TIP3 H247388 8.840 10.618 4.264 -1.3937 0.1455 -0.1799 +30666TIP3 OH247389 8.273 10.778 2.009 -0.6576 0.2115 0.1221 +30666TIP3 H147390 8.348 10.806 2.061 0.6851 -0.7749 -1.1979 +30666TIP3 H247391 8.310 10.755 1.924 -2.3574 -0.9788 -0.3556 +30667TIP3 OH247392 4.882 6.609 21.433 -0.3025 -0.0503 -0.1666 +30667TIP3 H147393 4.865 6.531 21.381 1.5104 -1.2597 0.9457 +30667TIP3 H247394 4.797 6.630 21.473 -1.5045 0.3267 -2.6679 +30668TIP3 OH247395 11.022 4.291 21.738 0.3532 -0.1350 0.1586 +30668TIP3 H147396 10.991 4.306 21.827 1.5765 -0.5720 0.6895 +30668TIP3 H247397 11.012 4.375 21.694 2.5707 0.9765 1.6232 +30669TIP3 OH247398 7.154 3.416 21.960 -0.3991 0.3543 0.1810 +30669TIP3 H147399 7.122 3.330 21.932 -1.5135 0.6745 0.4380 +30669TIP3 H247400 7.110 3.478 21.901 1.5101 0.6880 -0.9791 +30670TIP3 OH247401 3.564 5.066 23.198 -0.0592 0.0073 -0.4832 +30670TIP3 H147402 3.637 5.098 23.251 0.4637 -3.1200 0.9212 +30670TIP3 H247403 3.584 5.095 23.109 0.9048 2.3735 0.4340 +30671TIP3 OH247404 0.626 7.864 22.575 -0.5037 -0.2615 -0.6322 +30671TIP3 H147405 0.658 7.909 22.653 1.5196 -2.3921 -0.1077 +30671TIP3 H247406 0.532 7.882 22.574 -0.1730 1.9916 0.7614 +30672TIP3 OH247407 4.550 10.015 2.273 0.2662 -0.0533 -0.4276 +30672TIP3 H147408 4.628 10.048 2.228 0.4912 -1.9309 -1.5523 +30672TIP3 H247409 4.565 10.036 2.365 2.2673 -0.6099 -0.5709 +30673TIP3 OH247410 3.469 3.069 23.132 -0.1593 0.7999 -0.2074 +30673TIP3 H147411 3.510 3.079 23.218 0.7614 1.2781 -0.6817 +30673TIP3 H247412 3.423 2.985 23.137 2.9946 -1.1100 -0.4283 +30674TIP3 OH247413 4.648 5.767 2.881 0.3668 0.0635 -0.3642 +30674TIP3 H147414 4.670 5.718 2.801 1.7032 -2.0696 1.1961 +30674TIP3 H247415 4.562 5.735 2.906 -0.8500 2.0117 -1.7938 +30675TIP3 OH247416 5.012 3.885 21.724 0.0835 0.2398 0.3057 +30675TIP3 H147417 5.079 3.895 21.791 0.1519 -1.1966 0.4874 +30675TIP3 H247418 4.938 3.937 21.756 1.1308 1.9954 0.0087 +30676TIP3 OH247419 1.571 6.301 1.875 0.0753 0.3891 0.1413 +30676TIP3 H147420 1.538 6.367 1.936 -1.9732 -0.5958 0.1472 +30676TIP3 H247421 1.612 6.235 1.931 -1.7138 -0.4645 0.5042 +30677TIP3 OH247422 10.729 2.718 0.643 -0.4927 0.5121 -0.3204 +30677TIP3 H147423 10.675 2.794 0.621 -0.3182 0.1935 -2.0349 +30677TIP3 H247424 10.666 2.649 0.663 -0.6511 1.1225 1.4383 +30678TIP3 OH247425 6.011 3.412 22.178 0.2971 -0.2083 0.0770 +30678TIP3 H147426 6.000 3.459 22.096 -1.4530 0.0105 0.4107 +30678TIP3 H247427 6.040 3.324 22.152 -0.7446 -0.3017 -0.8188 +30679TIP3 OH247428 9.511 9.238 0.434 0.4976 0.2195 0.5763 +30679TIP3 H147429 9.495 9.148 0.406 1.6405 0.0635 0.3672 +30679TIP3 H247430 9.602 9.254 0.411 0.7573 0.9211 1.9637 +30680TIP3 OH247431 4.263 11.008 1.002 -0.1385 -0.6006 0.5860 +30680TIP3 H147432 4.175 11.042 0.991 -0.6054 -1.4187 1.5479 +30680TIP3 H247433 4.261 10.921 0.961 0.0305 -0.8755 1.1409 +30681TIP3 OH247434 2.871 4.972 20.737 0.8701 -0.0222 0.4174 +30681TIP3 H147435 2.905 4.891 20.699 1.3686 0.6215 -0.5433 +30681TIP3 H247436 2.946 5.012 20.779 0.4272 -0.4823 1.6904 +30682TIP3 OH247437 9.423 6.934 19.227 0.1019 0.4134 -0.4748 +30682TIP3 H147438 9.502 6.900 19.268 0.0393 -1.1204 -1.5444 +30682TIP3 H247439 9.453 7.011 19.178 0.8350 0.1809 -0.4013 +30683TIP3 OH247440 0.952 7.539 4.311 -0.0371 -0.8040 0.3613 +30683TIP3 H147441 1.011 7.479 4.265 -1.3262 -0.5584 -1.7250 +30683TIP3 H247442 0.898 7.481 4.366 0.1446 -1.3415 -0.0157 +30684TIP3 OH247443 0.259 2.406 0.080 -0.2898 -0.3597 0.4215 +30684TIP3 H147444 0.288 2.350 0.008 2.5350 1.2732 0.1223 +30684TIP3 H247445 0.297 2.365 0.158 -1.2960 -0.8096 0.6823 +30685TIP3 OH247446 4.516 7.392 3.232 0.1940 -0.1996 0.4137 +30685TIP3 H147447 4.529 7.383 3.137 -2.6692 0.2583 -0.1388 +30685TIP3 H247448 4.521 7.486 3.248 -2.3656 0.0754 0.0565 +30686TIP3 OH247449 10.759 6.570 2.809 -0.1671 0.3879 0.1461 +30686TIP3 H147450 10.796 6.618 2.883 -2.1228 1.4272 0.5257 +30686TIP3 H247451 10.750 6.480 2.840 -0.4318 0.6938 0.9878 +30687TIP3 OH247452 9.733 4.862 1.265 0.0928 -0.4811 0.1082 +30687TIP3 H147453 9.760 4.770 1.272 -1.1346 -0.8801 -0.0466 +30687TIP3 H247454 9.731 4.879 1.171 1.2752 0.0250 0.1579 +30688TIP3 OH247455 5.718 4.163 19.517 -1.0632 -0.3485 0.3030 +30688TIP3 H147456 5.734 4.103 19.444 -0.8420 1.4682 -1.2096 +30688TIP3 H247457 5.641 4.213 19.490 -0.5673 0.8156 0.9997 +30689TIP3 OH247458 6.712 0.419 0.604 0.3999 -0.0709 -0.8773 +30689TIP3 H147459 6.796 0.381 0.631 0.6026 0.0332 -1.3434 +30689TIP3 H247460 6.703 0.392 0.512 0.3799 0.7225 -1.1121 +30690TIP3 OH247461 1.661 10.997 2.663 -0.7877 0.3231 -0.1944 +30690TIP3 H147462 1.640 10.961 2.578 -0.5203 1.8841 -0.9642 +30690TIP3 H247463 1.620 11.084 2.663 0.7976 1.1203 0.4945 +30691TIP3 OH247464 7.458 5.972 20.371 -0.6042 0.3434 0.7742 +30691TIP3 H147465 7.495 5.983 20.283 -0.7091 1.6016 0.8756 +30691TIP3 H247466 7.511 6.029 20.426 -0.2071 -0.8336 1.6413 +30692TIP3 OH247467 0.425 5.055 23.348 0.1204 -0.0361 -0.3274 +30692TIP3 H147468 0.369 5.102 23.411 -1.1671 -0.6470 -0.9810 +30692TIP3 H247469 0.402 4.963 23.360 0.9922 -0.3046 -0.6389 +30693TIP3 OH247470 1.098 2.378 0.003 -0.1674 0.4973 -0.0174 +30693TIP3 H147471 1.113 2.462 0.045 -0.3065 0.0441 0.9820 +30693TIP3 H247472 1.003 2.364 0.010 0.0407 -0.4795 1.3491 +30694TIP3 OH247473 11.230 10.525 2.529 -0.2540 0.5242 0.1412 +30694TIP3 H147474 11.154 10.581 2.546 0.2547 1.5954 -0.9427 +30694TIP3 H247475 11.305 10.580 2.553 0.2100 -0.3959 0.8623 +30695TIP3 OH247476 5.689 3.888 20.308 0.0205 -0.4272 -0.2641 +30695TIP3 H147477 5.624 3.957 20.317 0.0395 -0.4079 -0.2740 +30695TIP3 H247478 5.773 3.934 20.302 0.2187 -0.5011 1.4384 +30696TIP3 OH247479 0.523 10.379 19.777 0.3012 0.2780 -0.0974 +30696TIP3 H147480 0.602 10.349 19.822 1.9258 1.4517 -1.9658 +30696TIP3 H247481 0.530 10.342 19.689 -1.8134 -0.4585 -0.0086 +30697TIP3 OH247482 2.519 6.755 19.433 -0.3991 0.5731 -0.0020 +30697TIP3 H147483 2.431 6.788 19.447 -0.5111 0.4846 -0.4810 +30697TIP3 H247484 2.526 6.745 19.338 -0.0373 0.1334 0.0680 +30698TIP3 OH247485 3.939 5.466 0.688 0.1152 -0.3360 -0.0959 +30698TIP3 H147486 3.995 5.389 0.699 3.4314 1.9742 0.7055 +30698TIP3 H247487 3.931 5.478 0.594 3.0690 0.5168 -0.3314 +30699TIP3 OH247488 0.941 0.515 0.320 0.5770 -0.0531 0.1461 +30699TIP3 H147489 0.997 0.437 0.322 0.3847 -0.1865 0.4479 +30699TIP3 H247490 0.984 0.574 0.258 -0.0814 -0.9919 -1.2439 +30700TIP3 OH247491 0.211 4.904 22.598 -0.3359 -0.0461 -0.1971 +30700TIP3 H147492 0.128 4.950 22.604 -0.4781 -0.3445 0.1849 +30700TIP3 H247493 0.187 4.813 22.581 -0.1552 -0.3887 1.2212 +30701TIP3 OH247494 3.445 0.660 1.349 -0.5475 -0.8508 -0.1760 +30701TIP3 H147495 3.540 0.663 1.352 -0.5094 0.5074 -1.6295 +30701TIP3 H247496 3.425 0.604 1.274 -0.9341 -1.9415 0.7093 +30702TIP3 OH247497 10.324 1.045 1.139 0.0103 -0.5189 -0.2457 +30702TIP3 H147498 10.279 0.972 1.097 1.4380 -1.5307 -0.0665 +30702TIP3 H247499 10.389 1.073 1.076 1.3789 -1.2865 0.7635 +30703TIP3 OH247500 6.533 5.667 0.069 -0.1046 0.0529 0.1030 +30703TIP3 H147501 6.549 5.761 0.078 -1.4085 0.3181 -0.1268 +30703TIP3 H247502 6.454 5.651 0.121 -0.6233 -0.6689 -0.8688 +30704TIP3 OH247503 1.488 5.036 22.354 -0.5739 0.0377 -0.2608 +30704TIP3 H147504 1.571 5.034 22.403 0.1809 -0.3207 -1.5111 +30704TIP3 H247505 1.465 4.944 22.344 -1.6666 0.1543 0.9184 +30705TIP3 OH247506 2.617 7.407 23.305 0.0687 0.3599 0.8032 +30705TIP3 H147507 2.525 7.380 23.296 -0.0914 1.3217 -0.8579 +30705TIP3 H247508 2.654 7.393 23.218 1.2263 1.0090 1.1793 +30706TIP3 OH247509 3.261 9.292 0.632 -0.3046 0.2034 -0.0980 +30706TIP3 H147510 3.228 9.309 0.720 0.8764 -0.0816 0.4238 +30706TIP3 H247511 3.213 9.215 0.603 -1.5291 0.9679 -0.1791 +30707TIP3 OH247512 4.809 2.730 22.336 0.0548 -0.8953 -0.1911 +30707TIP3 H147513 4.765 2.815 22.336 -1.2719 -1.5236 1.5957 +30707TIP3 H247514 4.842 2.720 22.246 -0.4416 1.1382 -0.6445 +30708TIP3 OH247515 7.315 2.002 20.160 0.0690 -0.0242 -0.3744 +30708TIP3 H147516 7.392 2.015 20.104 -0.0318 1.3789 -0.2200 +30708TIP3 H247517 7.241 2.009 20.100 0.0379 -1.2669 -0.5035 +30709TIP3 OH247518 6.877 11.043 22.566 -0.4375 -0.5273 -0.3683 +30709TIP3 H147519 6.847 11.121 22.613 1.4943 1.3687 -2.0422 +30709TIP3 H247520 6.828 11.045 22.484 -0.0137 -0.7870 -0.6295 +30710TIP3 OH247521 10.020 2.987 3.411 -0.0116 -0.0738 0.0096 +30710TIP3 H147522 9.988 3.055 3.352 -1.4365 0.1652 1.0113 +30710TIP3 H247523 10.065 2.925 3.354 1.1148 1.5692 -0.9480 +30711TIP3 OH247524 10.965 8.277 2.709 -0.3050 -0.1381 -0.0480 +30711TIP3 H147525 10.996 8.219 2.779 0.7594 -1.1021 -1.2573 +30711TIP3 H247526 10.896 8.226 2.665 -1.0641 0.5158 0.3607 +30712TIP3 OH247527 1.947 6.810 19.569 -0.8333 -0.1272 -0.1848 +30712TIP3 H147528 1.966 6.890 19.618 -0.4330 -0.7354 0.6765 +30712TIP3 H247529 1.992 6.822 19.485 -0.4853 0.4023 0.0673 +30713TIP3 OH247530 0.791 0.044 20.895 -0.6684 -0.4378 -0.6533 +30713TIP3 H147531 0.799 0.045 20.800 -0.1813 -2.5045 -0.6796 +30713TIP3 H247532 0.700 0.018 20.911 -0.9367 0.5451 -0.5341 +30714TIP3 OH247533 11.481 9.863 2.668 0.3344 0.3914 -0.3190 +30714TIP3 H147534 11.498 9.769 2.673 -0.7255 0.1800 -0.4057 +30714TIP3 H247535 11.389 9.872 2.695 0.2763 1.3427 -0.7941 +30715TIP3 OH247536 0.816 9.359 0.108 0.3662 -0.6880 0.6089 +30715TIP3 H147537 0.788 9.365 0.016 0.0878 1.2206 0.7733 +30715TIP3 H247538 0.752 9.300 0.149 -0.9199 0.2700 0.0590 +30716TIP3 OH247539 0.774 1.423 3.190 -0.3953 0.2886 -0.0488 +30716TIP3 H147540 0.753 1.332 3.213 1.9667 -0.7573 -1.6243 +30716TIP3 H247541 0.767 1.471 3.272 1.4021 -1.9605 1.5519 +30717TIP3 OH247542 10.827 7.925 23.105 -0.4257 0.0702 -0.7094 +30717TIP3 H147543 10.917 7.893 23.106 -0.5360 -0.2416 -0.5175 +30717TIP3 H247544 10.777 7.856 23.149 -0.3830 1.2969 1.4389 +30718TIP3 OH247545 4.895 9.738 3.996 0.2010 -0.4409 0.1598 +30718TIP3 H147546 4.900 9.833 3.985 -1.3606 -0.3254 0.2200 +30718TIP3 H247547 4.802 9.718 3.984 0.8033 -2.2630 -2.0135 +30719TIP3 OH247548 7.867 1.171 23.464 0.1184 0.4330 0.1456 +30719TIP3 H147549 7.825 1.252 23.436 1.6650 1.4443 0.5813 +30719TIP3 H247550 7.959 1.196 23.477 0.9267 -1.6834 -0.9641 +30720TIP3 OH247551 6.737 6.691 21.436 0.2267 -0.5641 -0.4527 +30720TIP3 H147552 6.649 6.655 21.425 -0.4385 0.6478 0.5259 +30720TIP3 H247553 6.784 6.664 21.358 -1.2346 -0.6452 -1.3518 +30721TIP3 OH247554 2.755 7.480 1.077 0.2721 0.5571 -0.0577 +30721TIP3 H147555 2.669 7.474 1.036 0.2763 2.0897 -0.3647 +30721TIP3 H247556 2.807 7.410 1.037 -0.9614 -0.7479 0.5462 +30722TIP3 OH247557 10.406 2.616 21.251 -0.0460 -0.1762 0.0226 +30722TIP3 H147558 10.327 2.657 21.286 0.5239 1.0564 -0.0907 +30722TIP3 H247559 10.478 2.659 21.297 0.5797 -0.9135 -0.2497 +30723TIP3 OH247560 4.519 10.229 22.538 0.4647 0.4278 -0.5104 +30723TIP3 H147561 4.598 10.265 22.578 0.6060 -0.7445 0.3128 +30723TIP3 H247562 4.476 10.305 22.499 1.3859 1.2776 0.0555 +30724TIP3 OH247563 3.440 5.245 3.036 0.2941 -0.4873 0.1036 +30724TIP3 H147564 3.508 5.281 2.980 0.2096 -0.2565 0.1490 +30724TIP3 H247565 3.445 5.151 3.023 0.9950 -0.5144 0.5261 +30725TIP3 OH247566 0.246 6.541 20.746 -0.2776 0.1472 0.3170 +30725TIP3 H147567 0.241 6.514 20.837 0.4177 2.1656 1.0235 +30725TIP3 H247568 0.337 6.568 20.734 0.9444 -4.2013 -2.3393 +30726TIP3 OH247569 4.102 7.508 0.223 -0.2903 0.4544 -0.3328 +30726TIP3 H147570 4.060 7.434 0.266 -1.2367 0.6254 -0.9414 +30726TIP3 H247571 4.062 7.512 0.136 0.1884 1.3084 -0.5312 +30727TIP3 OH247572 0.224 11.134 21.905 0.1692 -0.2982 -0.5850 +30727TIP3 H147573 0.293 11.077 21.873 -0.1813 -1.9368 1.3381 +30727TIP3 H247574 0.263 11.178 21.980 0.1381 1.3420 -1.4998 +30728TIP3 OH247575 4.108 8.513 3.883 0.5618 0.1875 -0.7928 +30728TIP3 H147576 4.197 8.511 3.847 0.5145 -0.6399 -0.8884 +30728TIP3 H247577 4.075 8.600 3.863 0.7779 -0.0301 -2.1682 +30729TIP3 OH247578 1.960 9.553 20.074 0.0151 0.7089 0.4999 +30729TIP3 H147579 1.921 9.518 20.154 -0.3429 -1.3755 -0.5284 +30729TIP3 H247580 2.045 9.587 20.102 -0.2496 0.3446 1.8117 +30730TIP3 OH247581 0.005 1.976 3.201 -0.3890 -0.2023 -1.2466 +30730TIP3 H147582 -0.039 1.934 3.126 -0.1614 0.0873 -1.5451 +30730TIP3 H247583 0.052 1.906 3.244 -1.1137 -0.5153 -0.9443 +30731TIP3 OH247584 7.124 6.036 22.276 -0.4012 -0.6856 0.0240 +30731TIP3 H147585 7.043 5.993 22.303 -1.4072 2.2138 2.1297 +30731TIP3 H247586 7.192 5.969 22.286 -2.0317 -2.1741 1.7238 +30732TIP3 OH247587 7.082 7.996 3.038 0.5058 0.0281 -0.2431 +30732TIP3 H147588 6.996 8.038 3.032 1.2705 1.5725 -0.8268 +30732TIP3 H247589 7.070 7.928 3.104 -0.5994 1.6384 1.3166 +30733TIP3 OH247590 4.407 5.487 23.524 -0.1954 0.0534 -0.0490 +30733TIP3 H147591 4.445 5.413 23.477 -0.6739 0.0104 -0.3750 +30733TIP3 H247592 4.380 5.548 23.455 1.2869 1.0896 0.2381 +30734TIP3 OH247593 8.121 5.049 22.862 -0.4412 -0.1117 0.2413 +30734TIP3 H147594 8.115 5.144 22.850 -0.3968 0.0689 1.4642 +30734TIP3 H247595 8.033 5.017 22.845 -0.5057 0.1798 0.0187 +30735TIP3 OH247596 8.237 7.792 23.530 -0.1715 0.5591 -0.4022 +30735TIP3 H147597 8.322 7.783 23.489 0.7775 0.0164 1.5640 +30735TIP3 H247598 8.188 7.850 23.472 0.9169 -0.4848 -2.4614 +30736TIP3 OH247599 5.346 8.370 20.927 0.1228 -0.6458 0.1092 +30736TIP3 H147600 5.263 8.388 20.882 0.5936 -0.4506 -0.6944 +30736TIP3 H247601 5.343 8.276 20.945 -0.7047 -0.4640 0.9729 +30737TIP3 OH247602 11.609 3.822 3.520 -0.3250 -0.1906 0.0606 +30737TIP3 H147603 11.545 3.760 3.556 1.0681 -1.4710 0.4346 +30737TIP3 H247604 11.686 3.768 3.501 1.0190 1.4765 0.5965 +30738TIP3 OH247605 1.130 6.557 22.124 0.4164 -0.1481 -0.1952 +30738TIP3 H147606 1.145 6.530 22.215 1.0384 -2.3658 -0.9046 +30738TIP3 H247607 1.211 6.599 22.097 1.2726 -1.9742 -0.5485 +30739TIP3 OH247608 10.207 5.281 22.790 -0.5072 0.2786 0.1310 +30739TIP3 H147609 10.116 5.250 22.782 -1.2016 1.5322 2.2884 +30739TIP3 H247610 10.218 5.298 22.883 1.8734 0.4797 -0.1414 +30740TIP3 OH247611 8.576 1.671 20.500 -0.1707 0.0622 0.0579 +30740TIP3 H147612 8.570 1.765 20.516 0.2102 0.0456 0.3286 +30740TIP3 H247613 8.645 1.641 20.560 0.3565 -0.2357 -0.6828 +30741TIP3 OH247614 1.280 9.058 1.554 0.0205 0.0581 0.0257 +30741TIP3 H147615 1.344 9.048 1.484 -0.4980 -1.2265 -0.3028 +30741TIP3 H247616 1.217 9.121 1.520 -0.7721 -1.2843 -1.1357 +30742TIP3 OH247617 9.847 9.120 2.537 -0.2326 -0.2990 -0.2345 +30742TIP3 H147618 9.904 9.176 2.589 -0.0468 -1.9277 1.4398 +30742TIP3 H247619 9.759 9.142 2.566 -0.0908 -1.8715 1.6303 +30743TIP3 OH247620 1.496 1.991 20.635 -0.1165 -0.0235 0.1305 +30743TIP3 H147621 1.581 1.993 20.679 -0.5710 -1.7061 1.1965 +30743TIP3 H247622 1.462 1.903 20.652 -2.3289 0.7729 0.2275 +30744TIP3 OH247623 9.279 7.506 22.295 0.7520 0.1057 -0.1045 +30744TIP3 H147624 9.212 7.559 22.251 -1.2984 -1.3856 1.0140 +30744TIP3 H247625 9.332 7.569 22.343 0.5849 1.3990 -1.5483 +30745TIP3 OH247626 0.936 11.628 3.636 -0.3913 0.1152 -0.3855 +30745TIP3 H147627 0.949 11.692 3.705 0.6406 0.3215 -0.7605 +30745TIP3 H247628 0.974 11.668 3.558 1.6302 -1.4925 -0.3213 +30746TIP3 OH247629 6.760 3.295 21.639 0.1026 -0.1384 -0.5250 +30746TIP3 H147630 6.755 3.204 21.669 -1.4522 0.5878 1.7347 +30746TIP3 H247631 6.694 3.301 21.570 -3.1159 0.1356 2.2918 +30747TIP3 OH247632 4.050 10.398 1.512 0.2854 -0.0639 0.1492 +30747TIP3 H147633 4.007 10.314 1.500 2.1364 -0.9878 -0.4188 +30747TIP3 H247634 3.979 10.462 1.511 -0.9492 -1.3338 -2.2268 +30748TIP3 OH247635 0.111 6.247 0.257 -0.1760 0.3938 -0.5179 +30748TIP3 H147636 0.020 6.253 0.288 -0.8734 0.6265 -2.4445 +30748TIP3 H247637 0.163 6.282 0.329 -1.7463 1.7111 0.0539 +30749TIP3 OH247638 1.894 1.550 2.378 -0.3907 -0.1407 0.2666 +30749TIP3 H147639 1.911 1.609 2.304 0.1941 1.2302 1.4358 +30749TIP3 H247640 1.957 1.479 2.366 2.4867 2.0205 1.4519 +30750TIP3 OH247641 1.269 1.595 2.156 -0.3820 0.2080 0.1757 +30750TIP3 H147642 1.196 1.585 2.095 -1.5554 2.6763 1.0334 +30750TIP3 H247643 1.314 1.511 2.154 -3.4424 -1.5802 -0.1300 +30751TIP3 OH247644 11.074 6.445 19.505 -0.0382 -0.3544 0.3063 +30751TIP3 H147645 11.110 6.521 19.459 2.8518 -1.2131 0.9325 +30751TIP3 H247646 11.029 6.482 19.581 1.5712 0.7989 0.7753 +30752TIP3 OH247647 6.237 9.115 2.351 -0.4007 0.2624 0.2753 +30752TIP3 H147648 6.216 9.026 2.381 0.9932 -0.6400 -1.2429 +30752TIP3 H247649 6.307 9.102 2.287 -0.9001 2.3916 -0.7688 +30753TIP3 OH247650 4.227 1.100 0.240 0.2800 0.1112 -0.0794 +30753TIP3 H147651 4.273 1.149 0.172 -0.0127 0.1093 -0.2809 +30753TIP3 H247652 4.155 1.057 0.194 0.0694 0.1276 0.2348 +30754TIP3 OH247653 7.595 7.042 0.777 -0.2089 0.2009 -0.7460 +30754TIP3 H147654 7.511 7.025 0.821 -0.2812 2.7022 0.2118 +30754TIP3 H247655 7.648 7.086 0.843 1.3375 -0.0106 -1.8120 +30755TIP3 OH247656 3.262 4.698 2.083 -0.1670 -0.0590 -0.1188 +30755TIP3 H147657 3.342 4.740 2.114 -0.7912 0.3456 0.9956 +30755TIP3 H247658 3.207 4.688 2.161 -1.4234 0.1412 -0.9340 +30756TIP3 OH247659 11.138 9.726 22.489 0.0436 0.2375 0.1396 +30756TIP3 H147660 11.183 9.655 22.534 0.5660 0.7884 0.4980 +30756TIP3 H247661 11.045 9.709 22.506 0.2455 1.0134 2.3776 +30757TIP3 OH247662 6.111 0.337 21.395 -0.0445 0.0682 -0.8701 +30757TIP3 H147663 6.091 0.354 21.487 2.7211 -1.0684 0.0510 +30757TIP3 H247664 6.033 0.366 21.348 -0.8611 2.3700 1.6500 +30758TIP3 OH247665 0.764 9.795 21.373 -0.1741 -0.2223 -0.3007 +30758TIP3 H147666 0.829 9.727 21.391 0.2955 0.0888 -0.7755 +30758TIP3 H247667 0.815 9.870 21.344 -0.7871 -0.4099 -2.0476 +30759TIP3 OH247668 6.932 0.249 1.582 -0.5856 0.1894 0.3559 +30759TIP3 H147669 6.881 0.168 1.582 0.9567 -0.8222 1.3606 +30759TIP3 H247670 6.919 0.285 1.669 1.4338 -0.8097 1.1423 +30760TIP3 OH247671 10.592 11.588 22.076 -0.2248 1.1379 0.1254 +30760TIP3 H147672 10.557 11.507 22.113 -0.9084 0.7893 -1.1981 +30760TIP3 H247673 10.554 11.658 22.130 0.5289 0.5888 1.3955 +30761TIP3 OH247674 2.794 0.298 3.205 -0.2653 -0.2795 -0.0672 +30761TIP3 H147675 2.856 0.362 3.239 -2.2061 1.3422 0.6109 +30761TIP3 H247676 2.778 0.325 3.114 -0.7628 -0.0527 0.0852 +30762TIP3 OH247677 5.776 2.269 2.519 -0.5735 0.3823 -0.1607 +30762TIP3 H147678 5.852 2.314 2.482 -0.9901 0.7130 -0.6229 +30762TIP3 H247679 5.811 2.223 2.596 0.4851 -1.0067 -1.4279 +30763TIP3 OH247680 2.219 0.447 21.681 0.2035 -0.4049 0.6018 +30763TIP3 H147681 2.194 0.509 21.612 -0.1156 1.0766 1.9571 +30763TIP3 H247682 2.149 0.382 21.681 0.8044 -1.0925 -1.2002 +30764TIP3 OH247683 6.135 10.012 19.177 0.1330 0.6988 0.5761 +30764TIP3 H147684 6.159 9.920 19.186 -2.8096 0.0224 3.3401 +30764TIP3 H247685 6.076 10.014 19.101 1.3174 0.6502 -0.3776 +30765TIP3 OH247686 8.160 7.609 21.348 0.3589 -0.4801 0.2909 +30765TIP3 H147687 8.110 7.593 21.268 0.1412 -1.2531 0.5744 +30765TIP3 H247688 8.223 7.677 21.323 -0.7591 0.4692 -0.0944 +30766TIP3 OH247689 4.600 5.514 3.299 -0.3357 0.2081 -0.4478 +30766TIP3 H147690 4.576 5.543 3.387 0.4123 0.0102 -0.1732 +30766TIP3 H247691 4.528 5.456 3.273 -1.2289 1.3102 -0.5154 +30767TIP3 OH247692 7.971 10.334 4.373 -0.0101 0.1975 -0.4271 +30767TIP3 H147693 7.984 10.387 4.452 1.2356 -0.2942 -0.2824 +30767TIP3 H247694 7.980 10.396 4.301 -1.1553 0.6505 -0.2011 +30768TIP3 OH247695 4.242 2.908 22.806 0.0522 0.3117 -0.3384 +30768TIP3 H147696 4.243 2.848 22.731 -2.8897 -0.4059 0.0738 +30768TIP3 H247697 4.208 2.856 22.878 1.6276 1.3427 1.2261 +30769TIP3 OH247698 0.468 3.938 20.270 0.7870 0.1619 -1.2266 +30769TIP3 H147699 0.525 3.955 20.345 2.0000 -1.1923 -1.7937 +30769TIP3 H247700 0.511 3.867 20.223 -0.7647 -0.0730 -2.3598 +30770TIP3 OH247701 11.009 2.003 21.672 0.8139 0.1400 0.3075 +30770TIP3 H147702 10.949 2.056 21.620 0.0767 0.5142 1.4806 +30770TIP3 H247703 10.993 1.913 21.644 -0.1458 0.2562 0.4225 +30771TIP3 OH247704 1.265 5.795 22.182 -0.3719 0.1335 0.2652 +30771TIP3 H147705 1.340 5.797 22.122 0.6930 1.6159 1.5768 +30771TIP3 H247706 1.296 5.746 22.258 -1.7538 -1.8252 -0.3711 +30772TIP3 OH247707 2.146 9.613 1.617 0.1239 0.9427 -0.9155 +30772TIP3 H147708 2.060 9.602 1.578 0.1560 -0.6728 -0.5890 +30772TIP3 H247709 2.195 9.535 1.591 0.6899 0.6378 0.9279 +30773TIP3 OH247710 2.341 11.580 3.287 -0.6419 -0.4513 0.5346 +30773TIP3 H147711 2.398 11.652 3.261 -0.1017 -0.5983 1.3027 +30773TIP3 H247712 2.260 11.596 3.239 0.4868 -1.0085 -1.7087 +30774TIP3 OH247713 0.414 6.145 21.546 -0.5294 0.9978 0.3944 +30774TIP3 H147714 0.383 6.076 21.486 0.3424 0.3134 0.7080 +30774TIP3 H247715 0.473 6.198 21.493 1.7026 -0.6766 1.0216 +30775TIP3 OH247716 0.386 8.825 0.811 -0.4942 0.1320 -0.0366 +30775TIP3 H147717 0.401 8.920 0.806 -0.7605 0.1574 -0.4190 +30775TIP3 H247718 0.332 8.814 0.889 -0.3623 0.2828 0.0766 +30776TIP3 OH247719 9.426 7.429 22.774 0.0375 -0.3077 -0.5603 +30776TIP3 H147720 9.506 7.416 22.826 -0.6949 0.4144 0.8033 +30776TIP3 H247721 9.447 7.503 22.716 -0.0403 0.7333 0.7005 +30777TIP3 OH247722 11.032 3.289 21.334 -0.5168 0.2614 0.1623 +30777TIP3 H147723 10.955 3.342 21.314 -1.5603 -0.8869 0.9767 +30777TIP3 H247724 11.090 3.301 21.259 -1.1692 1.7088 -0.1431 +30778TIP3 OH247725 1.742 9.283 22.619 0.1966 -0.1367 -0.1605 +30778TIP3 H147726 1.806 9.295 22.549 1.5595 -2.0090 0.6941 +30778TIP3 H247727 1.792 9.246 22.692 -0.8556 2.9726 2.3773 +30779TIP3 OH247728 2.020 6.306 3.892 -0.1033 -0.4281 -0.2209 +30779TIP3 H147729 2.077 6.380 3.873 -0.5877 -0.3943 -1.6120 +30779TIP3 H247730 1.945 6.317 3.834 -1.3273 -0.7431 1.2158 +30780TIP3 OH247731 11.305 0.241 -0.001 0.0946 -0.1144 0.3945 +30780TIP3 H147732 11.381 0.183 -0.005 -0.9981 -1.6039 0.6113 +30780TIP3 H247733 11.296 0.262 0.091 1.0701 1.2480 0.2122 +30781TIP3 OH247734 10.309 0.909 21.379 -0.1027 0.0417 0.6041 +30781TIP3 H147735 10.387 0.942 21.423 0.3544 -0.3486 0.0941 +30781TIP3 H247736 10.247 0.982 21.384 0.9784 1.1208 -0.7308 +30782TIP3 OH247737 0.941 2.541 23.360 0.8463 0.0417 -0.3108 +30782TIP3 H147738 0.862 2.539 23.415 -0.3025 1.2413 -1.8398 +30782TIP3 H247739 0.963 2.634 23.354 2.0244 -0.2279 -0.4494 +30783TIP3 OH247740 10.131 8.161 2.057 0.2554 -0.1637 0.0866 +30783TIP3 H147741 10.141 8.141 2.150 -1.3153 2.6209 0.9621 +30783TIP3 H247742 10.036 8.170 2.045 0.4722 0.0168 -1.6689 +30784TIP3 OH247743 5.765 11.188 21.131 0.0617 -0.7583 -0.2084 +30784TIP3 H147744 5.708 11.226 21.064 -0.0549 -0.3798 0.0981 +30784TIP3 H247745 5.739 11.096 21.137 -1.4448 -0.3140 0.8550 +30785TIP3 OH247746 5.282 3.995 0.833 -0.3385 0.1371 -0.1065 +30785TIP3 H147747 5.222 3.921 0.825 0.1448 -0.5095 1.7978 +30785TIP3 H247748 5.369 3.957 0.823 -0.1572 0.7711 -1.0064 +30786TIP3 OH247749 7.709 1.941 0.425 0.0116 0.4018 -0.0565 +30786TIP3 H147750 7.694 1.986 0.509 3.9368 1.3127 0.3668 +30786TIP3 H247751 7.714 2.012 0.361 3.2002 0.4671 0.1064 +30787TIP3 OH247752 1.939 2.026 2.095 -0.1266 0.1236 0.3457 +30787TIP3 H147753 1.974 2.034 2.006 -1.2097 1.8438 0.0129 +30787TIP3 H247754 2.014 2.043 2.152 0.3644 0.0140 -0.2610 +30788TIP3 OH247755 5.978 9.461 21.213 -0.7959 0.2455 -0.1159 +30788TIP3 H147756 5.885 9.481 21.222 -0.6438 0.6481 0.6438 +30788TIP3 H247757 6.022 9.547 21.218 -0.5791 0.5587 -4.0894 +30789TIP3 OH247758 5.721 2.728 3.048 0.0559 -0.2884 0.1405 +30789TIP3 H147759 5.629 2.705 3.061 -0.0365 0.4769 0.9798 +30789TIP3 H247760 5.770 2.651 3.077 -0.2929 -0.2153 0.9494 +30790TIP3 OH247761 7.198 7.371 3.433 -1.0090 0.2175 -0.5494 +30790TIP3 H147762 7.285 7.393 3.465 -1.0374 0.1306 -0.4102 +30790TIP3 H247763 7.210 7.360 3.338 -0.5062 -1.4575 -0.3263 +30791TIP3 OH247764 7.306 4.003 21.401 0.1177 -0.1530 -0.0416 +30791TIP3 H147765 7.313 3.958 21.485 1.3289 -2.3881 -1.2403 +30791TIP3 H247766 7.352 4.085 21.414 -1.4953 0.5098 2.0283 +30792TIP3 OH247767 7.031 6.419 20.630 -0.4451 0.2940 -0.8500 +30792TIP3 H147768 7.110 6.436 20.579 -0.4911 -0.0503 -1.0349 +30792TIP3 H247769 7.049 6.337 20.676 -0.7168 0.1900 -0.9302 +30793TIP3 OH247770 2.002 7.254 0.381 -0.1146 -0.0178 0.6228 +30793TIP3 H147771 2.082 7.201 0.386 -0.4989 -0.7316 -0.5113 +30793TIP3 H247772 1.932 7.194 0.406 -0.6694 -0.3644 -1.5436 +30794TIP3 OH247773 6.169 6.619 23.378 -0.4290 0.1472 -0.1295 +30794TIP3 H147774 6.109 6.582 23.314 0.1737 0.9919 -1.2118 +30794TIP3 H247775 6.113 6.669 23.438 -1.1692 -1.8528 0.9343 +30795TIP3 OH247776 10.771 4.852 4.088 -0.7088 0.2456 0.0643 +30795TIP3 H147777 10.689 4.840 4.136 -1.9096 0.9981 -1.7046 +30795TIP3 H247778 10.759 4.801 4.008 0.4391 0.6257 -0.3591 +30796TIP3 OH247779 9.465 3.067 22.824 -0.0758 -0.0478 0.6954 +30796TIP3 H147780 9.415 3.116 22.890 -1.0936 0.8389 -0.6853 +30796TIP3 H247781 9.443 3.109 22.741 0.8482 -1.4097 -0.2812 +30797TIP3 OH247782 5.413 5.550 0.313 -0.4815 0.2712 -0.4221 +30797TIP3 H147783 5.446 5.619 0.371 1.3220 0.5193 -1.6619 +30797TIP3 H247784 5.460 5.471 0.341 -0.9806 -0.0135 -0.3699 +30798TIP3 OH247785 0.458 8.295 21.016 -0.7272 -0.1581 -0.3347 +30798TIP3 H147786 0.492 8.269 21.102 -1.1334 0.6311 0.0738 +30798TIP3 H247787 0.504 8.377 20.997 1.5165 -1.7313 -2.1909 +30799TIP3 OH247788 9.919 0.760 19.807 0.1936 0.4987 0.4063 +30799TIP3 H147789 9.958 0.823 19.747 0.8753 -0.8961 -0.6973 +30799TIP3 H247790 9.969 0.770 19.889 -1.6658 3.3962 1.3133 +30800TIP3 OH247791 1.879 1.646 22.894 -0.6244 0.0348 0.0755 +30800TIP3 H147792 1.853 1.559 22.924 -1.1700 0.5006 0.9858 +30800TIP3 H247793 1.931 1.682 22.966 -2.2537 1.3088 0.6575 +30801TIP3 OH247794 9.895 9.171 1.068 0.4200 -0.2939 0.4183 +30801TIP3 H147795 9.962 9.104 1.058 0.0962 -0.6413 0.5591 +30801TIP3 H247796 9.844 9.166 0.987 0.4929 -0.1082 0.3607 +30802TIP3 OH247797 9.428 5.900 3.843 0.2426 -0.0138 0.8198 +30802TIP3 H147798 9.424 5.857 3.928 0.7237 -1.5815 0.0845 +30802TIP3 H247799 9.347 5.874 3.799 -0.1303 1.0058 0.8814 +30803TIP3 OH247800 2.374 7.935 0.667 0.4595 -0.4969 -0.1500 +30803TIP3 H147801 2.408 7.925 0.578 -1.8887 -0.0897 -1.1658 +30803TIP3 H247802 2.288 7.894 0.665 0.8417 -1.6416 2.3411 +30804TIP3 OH247803 7.779 9.745 3.385 0.2171 -0.0451 -0.5571 +30804TIP3 H147804 7.781 9.834 3.420 -0.6947 -0.4985 0.7376 +30804TIP3 H247805 7.852 9.742 3.323 1.0903 1.1927 0.3579 +30805TIP3 OH247806 1.905 10.435 22.709 -0.4360 -0.1875 0.1021 +30805TIP3 H147807 1.841 10.504 22.691 -0.3679 -0.4617 -1.2220 +30805TIP3 H247808 1.852 10.358 22.732 -0.5145 0.2233 1.3863 +30806TIP3 OH247809 4.400 9.498 21.112 -0.7695 -0.1942 0.8058 +30806TIP3 H147810 4.466 9.473 21.047 -1.6884 0.3534 -0.3843 +30806TIP3 H247811 4.318 9.466 21.076 -1.0806 -1.7683 2.7572 +30807TIP3 OH247812 3.714 11.042 22.181 0.1782 -0.2410 -0.0313 +30807TIP3 H147813 3.640 11.027 22.122 0.1241 1.6350 -0.5076 +30807TIP3 H247814 3.684 11.011 22.266 -1.3189 0.8461 -0.1319 +30808TIP3 OH247815 0.283 10.195 22.931 -0.0086 0.0517 0.1526 +30808TIP3 H147816 0.224 10.256 22.887 0.0456 0.2976 0.4178 +30808TIP3 H247817 0.252 10.193 23.022 0.9756 0.9119 0.5193 +30809TIP3 OH247818 6.578 2.474 22.489 0.7668 -0.8830 -0.1380 +30809TIP3 H147819 6.530 2.489 22.408 -1.5983 0.1704 1.3453 +30809TIP3 H247820 6.544 2.391 22.522 -2.6015 1.2713 2.4421 +30810TIP3 OH247821 0.647 2.632 23.015 0.6930 0.8242 -0.6837 +30810TIP3 H147822 0.673 2.699 22.950 -0.2839 0.3693 -1.5784 +30810TIP3 H247823 0.724 2.576 23.023 0.8192 0.8523 -1.5249 +30811TIP3 OH247824 10.898 9.710 0.128 -0.0048 0.0273 -0.3419 +30811TIP3 H147825 10.819 9.712 0.075 -0.1883 -0.2614 -0.0807 +30811TIP3 H247826 10.908 9.618 0.153 0.8120 -0.0654 -0.9734 +30812TIP3 OH247827 8.869 10.423 2.652 -0.1086 0.4628 -0.9365 +30812TIP3 H147828 8.909 10.336 2.651 1.1096 0.9864 -0.1222 +30812TIP3 H247829 8.787 10.411 2.701 1.9302 0.4761 2.7937 +30813TIP3 OH247830 10.415 0.360 22.591 -0.2719 0.1441 0.5135 +30813TIP3 H147831 10.475 0.335 22.661 0.2293 0.3875 0.1711 +30813TIP3 H247832 10.454 0.439 22.553 0.0226 -0.5810 -0.7273 +30814TIP3 OH247833 1.681 0.564 21.734 -0.4231 0.5897 0.0622 +30814TIP3 H147834 1.595 0.542 21.698 0.2054 -0.5181 -0.8283 +30814TIP3 H247835 1.729 0.601 21.660 0.0385 0.6874 0.4096 +30815TIP3 OH247836 11.002 5.940 20.247 0.4335 0.2922 -0.1503 +30815TIP3 H147837 11.006 5.966 20.339 -0.8677 2.4541 -0.6506 +30815TIP3 H247838 11.054 6.006 20.201 0.7818 -0.5686 -1.0372 +30816TIP3 OH247839 0.352 7.336 1.936 -0.2167 -0.1135 -0.1136 +30816TIP3 H147840 0.401 7.397 1.880 1.1424 1.0044 2.1179 +30816TIP3 H247841 0.383 7.249 1.911 0.8391 0.4021 -0.6622 +30817TIP3 OH247842 8.209 8.900 20.889 0.3836 -0.2159 0.2357 +30817TIP3 H147843 8.209 8.904 20.793 3.7086 -0.5351 0.1180 +30817TIP3 H247844 8.287 8.849 20.911 -0.4479 -0.4061 3.1426 +30818TIP3 OH247845 6.347 5.219 1.988 -0.1035 0.1883 -0.3234 +30818TIP3 H147846 6.327 5.299 2.036 0.3274 -0.9537 1.8727 +30818TIP3 H247847 6.261 5.179 1.972 -0.1897 -0.3614 1.2884 +30819TIP3 OH247848 4.123 9.329 23.176 -0.2236 -0.1201 -0.0503 +30819TIP3 H147849 4.152 9.238 23.175 -0.0889 -0.1293 -2.7632 +30819TIP3 H247850 4.039 9.328 23.130 -0.9128 0.9681 1.1015 +30820TIP3 OH247851 2.197 7.567 3.305 -0.5276 -0.8668 -0.1890 +30820TIP3 H147852 2.261 7.571 3.376 0.9036 -0.9848 -1.4158 +30820TIP3 H247853 2.120 7.614 3.339 0.2535 -0.5811 1.2728 +30821TIP3 OH247854 5.070 5.524 3.275 -0.4253 -0.3257 0.0611 +30821TIP3 H147855 5.104 5.505 3.362 0.1310 1.0575 0.1747 +30821TIP3 H247856 4.990 5.472 3.268 -0.0538 -1.0546 1.0838 +30822TIP3 OH247857 10.713 9.961 3.493 0.4230 -0.1211 -0.2811 +30822TIP3 H147858 10.650 10.008 3.438 1.5489 0.7301 -0.9016 +30822TIP3 H247859 10.661 9.896 3.539 -0.8099 0.1695 -1.2042 +30823TIP3 OH247860 1.854 3.223 3.892 -0.1885 0.0063 0.0873 +30823TIP3 H147861 1.778 3.278 3.877 0.6610 0.7743 -1.7908 +30823TIP3 H247862 1.923 3.283 3.920 0.0204 -0.5223 0.7441 +30824TIP3 OH247863 11.462 0.764 3.622 -0.7496 -1.0310 0.9609 +30824TIP3 H147864 11.395 0.718 3.673 0.2900 -0.4394 2.9910 +30824TIP3 H247865 11.545 0.730 3.656 0.0243 1.2353 1.4968 +30825TIP3 OH247866 2.077 9.286 20.777 -0.1160 -0.3378 0.2239 +30825TIP3 H147867 2.145 9.261 20.841 0.0389 -0.8970 -0.1449 +30825TIP3 H247868 2.048 9.202 20.740 -0.6552 -0.0620 0.0209 +30826TIP3 OH247869 5.956 8.002 1.556 -0.2039 -0.2598 0.8328 +30826TIP3 H147870 6.014 8.060 1.507 -0.7589 -0.4310 -0.0491 +30826TIP3 H247871 5.963 8.033 1.647 -0.4465 1.1635 0.4016 +30827TIP3 OH247872 3.170 7.335 22.244 0.0200 0.1775 0.4031 +30827TIP3 H147873 3.100 7.391 22.276 0.4752 1.2031 -0.3266 +30827TIP3 H247874 3.133 7.293 22.166 0.1629 0.6295 0.0851 +30828TIP3 OH247875 11.438 11.017 21.046 -0.0132 -0.4199 -0.2230 +30828TIP3 H147876 11.470 11.007 21.135 -0.4262 -1.7698 -0.1914 +30828TIP3 H247877 11.496 11.081 21.005 -0.1554 0.6350 1.1582 +30829TIP3 OH247878 4.696 4.076 2.643 0.0029 -0.5703 -0.3582 +30829TIP3 H147879 4.701 4.037 2.555 -0.3124 0.1369 -0.6993 +30829TIP3 H247880 4.682 4.170 2.627 -4.9015 -0.9198 0.3656 +30830TIP3 OH247881 4.597 1.238 22.611 0.9412 -0.8104 0.2753 +30830TIP3 H147882 4.584 1.330 22.632 0.4365 -0.8176 0.0282 +30830TIP3 H247883 4.534 1.221 22.541 1.8967 -1.0249 -0.5628 +30831TIP3 OH247884 5.021 10.040 3.139 0.2887 0.3783 0.0333 +30831TIP3 H147885 5.045 10.025 3.047 -1.0487 0.0722 -0.2842 +30831TIP3 H247886 5.097 10.084 3.176 1.1523 -0.1455 -1.0352 +30832TIP3 OH247887 2.139 6.316 3.390 -0.2303 -0.0604 0.6531 +30832TIP3 H147888 2.144 6.387 3.453 -2.0502 0.3652 0.3806 +30832TIP3 H247889 2.096 6.355 3.314 -0.2841 -1.1888 0.0865 +30833TIP3 OH247890 3.352 3.221 1.798 -0.2616 -0.8134 -0.4284 +30833TIP3 H147891 3.311 3.160 1.737 -0.2800 -0.3208 -0.9150 +30833TIP3 H247892 3.351 3.175 1.882 -1.9942 -0.7379 -0.3732 +30834TIP3 OH247893 6.094 2.706 22.009 -0.1438 0.3216 0.1446 +30834TIP3 H147894 6.025 2.680 21.949 1.0253 -0.9115 -0.7345 +30834TIP3 H247895 6.120 2.794 21.980 -0.6537 0.3752 -0.1566 +30835TIP3 OH247896 7.587 8.430 0.425 0.4847 -0.3897 -0.1806 +30835TIP3 H147897 7.538 8.394 0.499 -0.7457 0.4401 -0.5602 +30835TIP3 H247898 7.663 8.472 0.465 1.0537 -1.9142 0.3981 +30836TIP3 OH247899 5.099 8.837 20.526 -0.2765 0.2216 0.5996 +30836TIP3 H147900 5.167 8.779 20.491 -1.1488 -0.4545 0.0151 +30836TIP3 H247901 5.079 8.801 20.612 -0.1395 0.2180 0.6301 +30837TIP3 OH247902 11.202 5.835 0.720 -0.2997 0.0244 0.1713 +30837TIP3 H147903 11.216 5.858 0.812 -0.3554 0.3512 0.0970 +30837TIP3 H247904 11.284 5.792 0.694 0.2189 1.0714 0.0170 +30838TIP3 OH247905 1.439 2.408 2.439 -0.4050 -0.3017 0.1741 +30838TIP3 H147906 1.493 2.344 2.485 -0.8765 -1.1397 -0.4070 +30838TIP3 H247907 1.466 2.401 2.348 -0.9497 -0.1853 -0.0026 +30839TIP3 OH247908 11.119 2.182 23.306 0.1907 0.1842 0.0227 +30839TIP3 H147909 11.210 2.162 23.325 0.5256 -0.1059 -1.6921 +30839TIP3 H247910 11.122 2.231 23.223 -1.1680 0.6492 0.2224 +30840TIP3 OH247911 0.029 5.196 2.172 -0.5155 -0.8282 0.3539 +30840TIP3 H147912 0.124 5.202 2.184 -0.4957 0.2187 -0.2521 +30840TIP3 H247913 0.019 5.161 2.083 -0.6905 -0.2540 0.1425 +30841TIP3 OH247914 10.965 4.413 1.633 0.8063 -0.5942 0.1486 +30841TIP3 H147915 11.011 4.380 1.710 2.1878 2.8465 0.9898 +30841TIP3 H247916 10.877 4.376 1.640 1.2824 -1.4791 2.6487 +30842TIP3 OH247917 2.523 5.023 22.399 -0.0379 -0.3930 0.2459 +30842TIP3 H147918 2.436 5.044 22.436 0.1189 -0.1218 0.4646 +30842TIP3 H247919 2.504 4.994 22.310 -0.4231 -1.0084 0.5154 +30843TIP3 OH247920 9.662 4.932 22.216 -0.4888 0.2998 -0.1866 +30843TIP3 H147921 9.623 4.844 22.222 -1.2595 0.7261 1.9371 +30843TIP3 H247922 9.664 4.963 22.307 -1.6759 3.1099 -1.0364 +30844TIP3 OH247923 4.246 3.484 1.020 0.3600 0.3924 0.0031 +30844TIP3 H147924 4.157 3.453 1.033 0.0167 0.6415 -1.5024 +30844TIP3 H247925 4.301 3.419 1.064 -0.5407 0.0752 0.6873 +30845TIP3 OH247926 5.495 2.589 20.832 0.2157 -0.5633 0.0197 +30845TIP3 H147927 5.571 2.562 20.883 0.3690 -1.2361 -0.5522 +30845TIP3 H247928 5.519 2.675 20.797 -0.3459 0.4810 1.9979 +30846TIP3 OH247929 8.839 2.767 22.936 -0.6339 -0.1209 0.3579 +30846TIP3 H147930 8.754 2.728 22.911 -0.0380 -1.0117 -0.3543 +30846TIP3 H247931 8.902 2.723 22.880 0.2774 0.7470 0.6870 +30847TIP3 OH247932 5.757 6.110 0.141 -0.0853 -0.0756 0.0153 +30847TIP3 H147933 5.801 6.057 0.074 0.9212 -0.5020 0.9717 +30847TIP3 H247934 5.668 6.075 0.145 0.3260 -1.1522 0.0491 +30848TIP3 OH247935 10.864 7.666 23.474 0.2191 -0.1673 0.1691 +30848TIP3 H147936 10.949 7.663 23.432 0.3908 0.9701 0.3993 +30848TIP3 H247937 10.820 7.585 23.447 1.9506 -1.5712 1.3381 +30849TIP3 OH247938 7.431 2.365 1.930 -0.0839 0.4457 -0.1303 +30849TIP3 H147939 7.440 2.390 2.022 -1.2588 2.7871 -0.5829 +30849TIP3 H247940 7.338 2.348 1.919 -0.1031 1.0814 -1.0584 +30850TIP3 OH247941 2.154 5.082 4.018 0.1881 -0.0648 -0.0651 +30850TIP3 H147942 2.217 5.154 4.028 0.4462 0.4322 -3.7124 +30850TIP3 H247943 2.208 5.006 3.997 -0.2399 -0.6991 1.0628 +30851TIP3 OH247944 7.685 8.850 3.431 0.3838 1.0265 0.1537 +30851TIP3 H147945 7.607 8.836 3.485 -0.4997 0.0102 -1.3049 +30851TIP3 H247946 7.753 8.796 3.472 0.0901 1.2647 0.9668 +30852TIP3 OH247947 8.120 4.103 22.974 0.0368 0.1294 0.1884 +30852TIP3 H147948 8.056 4.038 22.945 0.6205 0.5709 -2.3267 +30852TIP3 H247949 8.163 4.062 23.049 -1.4665 -1.2130 0.3731 +30853TIP3 OH247950 5.817 4.296 19.261 0.2948 0.5432 -0.2878 +30853TIP3 H147951 5.783 4.209 19.283 0.2862 0.5123 -0.4255 +30853TIP3 H247952 5.739 4.348 19.242 0.2784 0.6752 0.1377 +30854TIP3 OH247953 3.110 1.105 21.695 -0.1318 -0.2213 -0.0350 +30854TIP3 H147954 3.076 1.175 21.751 0.3117 0.1726 -0.2579 +30854TIP3 H247955 3.063 1.117 21.612 1.4600 1.1547 -0.7995 +30855TIP3 OH247956 8.123 10.160 4.049 0.1756 -0.2227 -0.1475 +30855TIP3 H147957 8.204 10.150 4.099 0.0649 -0.2062 0.0379 +30855TIP3 H247958 8.137 10.107 3.970 0.5176 0.0962 -0.3038 +30856TIP3 OH247959 7.485 3.100 23.510 -0.2266 0.2131 0.1742 +30856TIP3 H147960 7.400 3.068 23.480 -0.4079 0.6993 0.1656 +30856TIP3 H247961 7.474 3.194 23.518 0.6484 0.4240 -0.8859 +30857TIP3 OH247962 7.786 6.675 0.174 -0.7706 0.3827 -0.0063 +30857TIP3 H147963 7.756 6.692 0.084 -1.5884 0.5032 0.2863 +30857TIP3 H247964 7.882 6.680 0.168 -0.6311 -2.1806 -1.4062 +30858TIP3 OH247965 4.061 11.507 21.642 0.5589 -0.4720 -0.0445 +30858TIP3 H147966 4.082 11.514 21.735 0.0346 -1.1306 0.1366 +30858TIP3 H247967 4.139 11.538 21.596 0.6314 0.3424 0.6153 +30859TIP3 OH247968 10.759 2.481 1.248 0.4681 -0.2208 -0.9812 +30859TIP3 H147969 10.853 2.463 1.246 0.7263 1.0444 -1.6303 +30859TIP3 H247970 10.753 2.571 1.281 -0.6672 -1.0121 1.1937 +30860TIP3 OH247971 6.546 9.172 3.877 0.5801 -0.7907 0.0395 +30860TIP3 H147972 6.625 9.226 3.871 -0.0879 0.1279 -0.8156 +30860TIP3 H247973 6.499 9.208 3.952 0.4244 -0.5720 -0.1610 +30861TIP3 OH247974 6.463 9.802 21.544 -0.1964 -0.3265 -0.5528 +30861TIP3 H147975 6.474 9.887 21.501 -0.6680 0.1247 0.1931 +30861TIP3 H247976 6.382 9.766 21.507 -0.0651 -0.3905 -0.7761 +30862TIP3 OH247977 7.952 10.264 1.848 -0.5166 -0.1253 0.4721 +30862TIP3 H147978 7.887 10.328 1.821 -0.4769 0.8086 2.3750 +30862TIP3 H247979 7.904 10.181 1.852 -0.4471 -0.3904 -2.5079 +30863TIP3 OH247980 7.668 11.676 22.928 0.9173 -0.6236 0.1377 +30863TIP3 H147981 7.754 11.640 22.951 0.3549 -2.0794 0.0671 +30863TIP3 H247982 7.681 11.719 22.844 1.9850 0.8292 1.0048 +30864TIP3 OH247983 7.218 8.527 0.410 0.3128 0.1680 0.5947 +30864TIP3 H147984 7.279 8.500 0.341 -1.4884 -0.4202 -0.8404 +30864TIP3 H247985 7.272 8.579 0.470 2.4124 -1.0577 -0.1179 +30865TIP3 OH247986 6.259 10.825 2.419 0.8923 -0.1638 -0.3168 +30865TIP3 H147987 6.292 10.863 2.338 3.6974 -1.4184 0.1365 +30865TIP3 H247988 6.206 10.895 2.458 -1.2365 0.2158 -3.4997 +30866TIP3 OH247989 11.189 8.406 22.149 -0.3972 -0.9097 -0.5144 +30866TIP3 H147990 11.267 8.368 22.109 0.0975 -1.9926 1.3474 +30866TIP3 H247991 11.215 8.495 22.171 0.4369 -1.3355 0.3145 +30867TIP3 OH247992 9.144 2.866 3.433 0.1325 0.0111 -0.4293 +30867TIP3 H147993 9.074 2.813 3.393 0.7189 -0.9302 -0.2291 +30867TIP3 H247994 9.216 2.804 3.446 1.3611 1.1546 -1.4802 +30868TIP3 OH247995 1.406 1.160 1.866 0.4462 -0.2921 0.2629 +30868TIP3 H147996 1.485 1.119 1.901 1.6619 2.3020 0.7921 +30868TIP3 H247997 1.380 1.223 1.933 -1.6229 -0.4846 -0.2770 +30869TIP3 OH247998 8.322 5.660 0.494 0.3036 0.2468 -0.3103 +30869TIP3 H147999 8.294 5.709 0.417 1.7988 0.4500 -0.7731 +30869TIP3 H248000 8.398 5.709 0.527 0.1489 -0.2601 0.8449 +30870TIP3 OH248001 2.278 2.692 23.012 -0.5897 -0.4524 -0.0085 +30870TIP3 H148002 2.207 2.656 23.065 -0.5821 0.3819 0.5786 +30870TIP3 H248003 2.348 2.627 23.019 -1.0841 -1.0122 -0.1439 +30871TIP3 OH248004 1.479 7.870 1.042 0.2359 0.5568 -0.4010 +30871TIP3 H148005 1.555 7.820 1.071 0.4014 0.0276 -1.6770 +30871TIP3 H248006 1.515 7.953 1.010 0.3335 0.1551 -1.3583 +30872TIP3 OH248007 8.739 3.534 22.449 -0.5741 0.0994 0.1881 +30872TIP3 H148008 8.753 3.618 22.405 1.4705 -0.2889 0.0055 +30872TIP3 H248009 8.681 3.486 22.391 1.1738 0.0294 -1.5770 +30873TIP3 OH248010 8.261 0.461 0.911 0.3851 0.3762 -0.3764 +30873TIP3 H148011 8.273 0.422 0.824 -0.4708 3.7229 -2.1859 +30873TIP3 H248012 8.170 0.442 0.933 0.0962 0.9319 -1.0486 +30874TIP3 OH248013 11.028 4.666 0.462 0.4335 -0.0324 0.3527 +30874TIP3 H148014 11.048 4.576 0.489 -0.3834 -0.0892 0.7883 +30874TIP3 H248015 11.109 4.715 0.479 0.6662 -0.5479 0.7433 +30875TIP3 OH248016 6.110 4.298 20.632 -0.4891 -0.3034 0.0083 +30875TIP3 H148017 6.080 4.241 20.561 -2.3489 0.4917 0.0975 +30875TIP3 H248018 6.145 4.375 20.587 -1.9956 0.3603 -0.1050 +30876TIP3 OH248019 2.973 6.323 1.106 0.1682 0.1231 0.1520 +30876TIP3 H148020 2.986 6.280 1.021 -1.1088 -0.1102 0.0621 +30876TIP3 H248021 2.891 6.288 1.139 0.7237 0.1093 1.5747 +30877TIP3 OH248022 10.863 10.140 2.776 0.6905 0.1207 -0.0582 +30877TIP3 H148023 10.812 10.126 2.697 2.0571 -1.3231 -0.7553 +30877TIP3 H248024 10.936 10.196 2.748 0.8922 0.0386 0.2967 +30878TIP3 OH248025 7.094 9.308 21.053 -0.1580 -0.2378 -0.2085 +30878TIP3 H148026 7.062 9.299 20.963 -0.6821 -2.2293 0.1125 +30878TIP3 H248027 7.117 9.400 21.062 -0.1030 0.0078 -2.3720 +30879TIP3 OH248028 2.240 10.473 1.934 -0.0208 0.2058 -0.4541 +30879TIP3 H148029 2.234 10.500 2.025 -0.5617 -0.4141 -0.2992 +30879TIP3 H248030 2.285 10.545 1.890 2.4351 -0.4727 0.7217 +30880TIP3 OH248031 8.679 10.705 22.870 0.2301 0.1036 0.2098 +30880TIP3 H148032 8.602 10.756 22.844 -0.3859 -0.2743 1.2218 +30880TIP3 H248033 8.643 10.624 22.905 1.1609 -0.5918 -0.4150 +30881TIP3 OH248034 4.242 9.431 2.382 1.1722 0.1240 0.4300 +30881TIP3 H148035 4.160 9.466 2.419 0.9719 -0.8682 0.9502 +30881TIP3 H248036 4.242 9.462 2.292 -0.4263 -0.8936 0.0296 +30882TIP3 OH248037 6.919 6.334 22.332 -0.3557 -0.5873 -0.4946 +30882TIP3 H148038 6.964 6.307 22.252 -1.8097 -0.0475 -1.5442 +30882TIP3 H248039 6.945 6.425 22.345 0.7397 -0.9885 0.3037 +30883TIP3 OH248040 4.714 3.867 21.006 0.1203 0.0621 0.0280 +30883TIP3 H148041 4.637 3.915 21.036 1.0613 1.3294 0.5050 +30883TIP3 H248042 4.757 3.836 21.086 -0.4834 -1.6601 -0.2691 +30884TIP3 OH248043 11.560 4.282 3.798 0.1229 0.1046 0.0357 +30884TIP3 H148044 11.644 4.324 3.815 0.3257 -0.6183 0.9032 +30884TIP3 H248045 11.574 4.228 3.721 0.2328 0.5707 -0.2762 +30885TIP3 OH248046 3.601 6.776 21.311 0.1431 0.2882 0.0387 +30885TIP3 H148047 3.623 6.684 21.294 -1.0824 -0.2566 1.1686 +30885TIP3 H248048 3.524 6.793 21.256 -1.3217 -0.2490 1.8087 +30886TIP3 OH248049 5.755 5.964 23.082 0.4663 0.5089 0.2348 +30886TIP3 H148050 5.678 5.964 23.026 0.9490 1.6513 -0.4705 +30886TIP3 H248051 5.728 6.008 23.161 0.8605 2.6460 -0.7586 +30887TIP3 OH248052 5.961 10.229 1.160 0.2985 -0.1931 -0.3404 +30887TIP3 H148053 5.891 10.234 1.226 0.7472 1.8117 0.0284 +30887TIP3 H248054 5.927 10.166 1.095 -0.2906 -1.9798 1.5803 +30888TIP3 OH248055 2.754 11.658 20.569 0.7478 0.4946 -0.1079 +30888TIP3 H148056 2.748 11.605 20.648 0.6719 0.4286 -0.1578 +30888TIP3 H248057 2.808 11.606 20.509 -3.2592 -1.9786 -2.0789 +30889TIP3 OH248058 7.527 6.692 23.344 0.4573 -0.4177 0.1869 +30889TIP3 H148059 7.567 6.753 23.406 -1.8803 1.5284 -0.0550 +30889TIP3 H248060 7.475 6.633 23.399 0.2547 -0.1968 0.2321 +30890TIP3 OH248061 8.557 9.117 3.393 0.1143 0.0998 0.3221 +30890TIP3 H148062 8.584 9.205 3.368 -0.8881 0.8729 1.8717 +30890TIP3 H248063 8.623 9.089 3.457 0.0277 -0.0022 0.3670 +30891TIP3 OH248064 9.321 9.612 21.376 -0.5855 -0.3982 -0.0164 +30891TIP3 H148065 9.281 9.673 21.315 -1.1974 -0.6551 0.1122 +30891TIP3 H248066 9.255 9.602 21.445 0.0593 -0.1688 0.6486 +30892TIP3 OH248067 11.649 2.828 0.208 -0.1149 -0.5809 -0.2052 +30892TIP3 H148068 11.620 2.757 0.265 -0.3828 -0.0511 0.3295 +30892TIP3 H248069 11.610 2.809 0.123 -0.0834 -1.1386 -0.0937 +30893TIP3 OH248070 3.444 6.650 3.142 0.5163 0.2465 -0.1416 +30893TIP3 H148071 3.508 6.708 3.100 0.2570 2.4665 2.2587 +30893TIP3 H248072 3.490 6.615 3.219 -0.8710 1.3732 1.2694 +30894TIP3 OH248073 8.976 2.818 20.326 0.2607 0.3242 -0.7592 +30894TIP3 H148074 8.931 2.753 20.379 1.0748 1.0623 0.8945 +30894TIP3 H248075 8.912 2.840 20.257 -1.0150 -0.3125 0.1730 +30895TIP3 OH248076 2.825 1.794 1.620 0.2077 -0.2323 0.0806 +30895TIP3 H148077 2.856 1.792 1.530 -1.0644 1.0541 -0.4284 +30895TIP3 H248078 2.754 1.730 1.622 0.7802 -0.8701 0.4074 +30896TIP3 OH248079 8.145 3.893 1.954 0.1805 -0.5272 -0.3733 +30896TIP3 H148080 8.184 3.813 1.991 -0.5702 -0.9656 -0.4992 +30896TIP3 H248081 8.202 3.915 1.880 -0.0691 -1.4378 -0.8607 +30897TIP3 OH248082 5.807 6.242 0.505 -0.6305 -0.2438 -0.0397 +30897TIP3 H148083 5.853 6.317 0.542 1.2718 -0.8101 -1.1321 +30897TIP3 H248084 5.819 6.172 0.569 -1.1652 -0.0380 0.2979 +30898TIP3 OH248085 6.849 10.990 19.966 -0.7138 -1.5140 0.0833 +30898TIP3 H148086 6.903 10.971 20.042 -0.9464 -1.9641 0.1400 +30898TIP3 H248087 6.911 10.998 19.893 -0.4328 -0.4968 0.4169 +30899TIP3 OH248088 8.984 11.276 20.466 0.0409 0.8240 -0.5548 +30899TIP3 H148089 8.970 11.182 20.456 2.2792 0.0265 2.4385 +30899TIP3 H248090 9.077 11.288 20.447 -0.0640 2.3255 -0.2268 +30900TIP3 OH248091 11.139 6.723 20.449 -0.4088 -0.2960 -0.7476 +30900TIP3 H148092 11.200 6.781 20.404 -0.3136 0.7532 0.6900 +30900TIP3 H248093 11.123 6.653 20.386 0.8789 0.3337 -1.8315 +30901TIP3 OH248094 8.118 10.894 22.937 -0.0793 -0.1430 -0.1977 +30901TIP3 H148095 8.109 10.804 22.968 -1.3074 -0.5127 -1.5216 +30901TIP3 H248096 8.031 10.932 22.947 -0.1957 0.1062 -1.9206 +30902TIP3 OH248097 0.811 7.360 20.887 0.1892 0.3036 -0.1852 +30902TIP3 H148098 0.801 7.449 20.853 -0.3056 0.3339 0.0258 +30902TIP3 H248099 0.822 7.305 20.809 2.1282 0.7331 -0.2536 +30903TIP3 OH248100 5.491 4.919 21.158 0.1266 0.3063 0.4653 +30903TIP3 H148101 5.523 4.969 21.233 1.2549 0.4511 -0.0877 +30903TIP3 H248102 5.458 4.985 21.097 1.1628 0.3687 -0.0544 +30904TIP3 OH248103 5.033 3.913 2.123 0.0591 0.0848 -0.2512 +30904TIP3 H148104 5.117 3.871 2.142 0.5232 -0.5174 -3.1056 +30904TIP3 H248105 4.988 3.852 2.065 -0.2217 2.4429 -2.7044 +30905TIP3 OH248106 8.306 2.891 21.597 -0.2767 -0.0122 -0.5789 +30905TIP3 H148107 8.286 2.887 21.690 -0.4759 0.3174 -0.6079 +30905TIP3 H248108 8.394 2.854 21.589 0.2276 1.0602 -0.1162 +30906TIP3 OH248109 3.291 5.025 23.155 -0.2710 -0.2771 0.1541 +30906TIP3 H148110 3.381 5.011 23.124 -0.1644 -0.9240 0.7445 +30906TIP3 H248111 3.301 5.076 23.235 -0.5626 1.6499 -0.9564 +30907TIP3 OH248112 8.660 0.566 3.476 0.6166 0.4395 -0.4497 +30907TIP3 H148113 8.706 0.650 3.478 -1.4405 1.6613 -1.0431 +30907TIP3 H248114 8.585 0.579 3.535 0.6384 -1.2281 -0.0202 +30908TIP3 OH248115 2.103 8.887 2.544 -0.6493 0.2803 0.4737 +30908TIP3 H148116 2.141 8.817 2.491 2.1366 1.4037 0.7857 +30908TIP3 H248117 2.058 8.943 2.482 -1.9749 -1.1644 0.0811 +30909TIP3 OH248118 1.973 2.336 20.047 -0.1104 0.2667 0.1021 +30909TIP3 H148119 1.959 2.409 20.108 0.8263 -0.5446 1.3309 +30909TIP3 H248120 2.007 2.265 20.102 0.7258 -0.5136 -1.3636 +30910TIP3 OH248121 1.068 7.021 3.350 0.0046 -0.3031 0.0442 +30910TIP3 H148122 1.053 7.094 3.289 -0.5211 -0.8216 -0.4509 +30910TIP3 H248123 1.150 6.981 3.319 1.0542 0.9012 1.1483 +30911TIP3 OH248124 10.550 6.664 19.564 0.0252 -0.3214 -0.2071 +30911TIP3 H148125 10.601 6.727 19.514 1.2047 -1.6909 -0.7956 +30911TIP3 H248126 10.533 6.593 19.503 0.5374 -1.5310 1.0012 +30912TIP3 OH248127 1.143 10.541 20.358 0.4012 0.3494 0.1590 +30912TIP3 H148128 1.091 10.513 20.283 1.7425 0.8026 -0.9688 +30912TIP3 H248129 1.234 10.524 20.333 1.2941 4.4867 -0.2021 +30913TIP3 OH248130 10.500 5.163 0.043 -0.0430 0.2188 -0.0654 +30913TIP3 H148131 10.485 5.148 -0.050 1.1321 0.3468 -0.2859 +30913TIP3 H248132 10.566 5.232 0.046 0.8544 -0.6484 0.8411 +30914TIP3 OH248133 8.075 9.403 21.345 -0.0167 0.5952 -0.1694 +30914TIP3 H148134 8.031 9.318 21.345 -1.0380 1.1038 -0.9866 +30914TIP3 H248135 8.105 9.414 21.255 1.5065 0.4168 0.2920 +30915TIP3 OH248136 3.507 8.693 22.699 -0.4556 0.0017 -0.0923 +30915TIP3 H148137 3.477 8.764 22.642 0.5238 1.3750 1.0391 +30915TIP3 H248138 3.562 8.736 22.764 -1.0267 -1.6179 1.5308 +30916TIP3 OH248139 0.937 3.586 22.031 -0.2440 0.0823 -0.0464 +30916TIP3 H148140 0.984 3.669 22.028 0.2759 -0.2384 -1.8783 +30916TIP3 H248141 0.902 3.575 21.942 -2.9094 -0.2132 0.9404 +30917TIP3 OH248142 6.211 6.147 21.633 -0.4770 0.2026 -0.0780 +30917TIP3 H148143 6.167 6.071 21.672 0.2323 0.2341 0.8146 +30917TIP3 H248144 6.140 6.210 21.619 -1.0004 -0.4307 -0.3829 +30918TIP3 OH248145 6.635 8.417 2.750 0.0337 -0.2237 -0.1679 +30918TIP3 H148146 6.672 8.375 2.672 -1.0314 0.5664 -1.1208 +30918TIP3 H248147 6.710 8.429 2.808 0.6405 -1.9609 -0.5365 +30919TIP3 OH248148 0.751 4.330 19.581 -0.5545 -0.0312 0.2474 +30919TIP3 H148149 0.655 4.328 19.575 -0.6946 3.7782 -1.8939 +30919TIP3 H248150 0.781 4.295 19.497 -0.2734 1.4620 -0.3149 +30920TIP3 OH248151 3.475 5.033 3.865 0.1580 0.5484 -0.6934 +30920TIP3 H148152 3.556 5.080 3.887 -0.7606 1.5313 0.7797 +30920TIP3 H248153 3.449 5.067 3.780 0.5770 1.2293 -0.5507 +30921TIP3 OH248154 10.208 4.295 1.860 0.4948 -0.0732 0.2368 +30921TIP3 H148155 10.145 4.347 1.810 0.3867 0.4705 0.9219 +30921TIP3 H248156 10.166 4.209 1.868 0.2650 -0.0013 -0.1213 +30922TIP3 OH248157 7.957 0.345 1.340 -0.2629 0.2577 0.0006 +30922TIP3 H148158 8.035 0.366 1.392 2.5757 -1.6609 -3.0548 +30922TIP3 H248159 7.913 0.277 1.389 0.7692 0.4037 1.1823 +30923TIP3 OH248160 8.397 1.138 2.499 -0.0206 -0.0538 -0.2376 +30923TIP3 H148161 8.375 1.045 2.489 -0.2806 0.0326 -0.4889 +30923TIP3 H248162 8.318 1.184 2.469 -0.8578 0.2325 2.1711 +30924TIP3 OH248163 5.060 9.764 22.644 0.1731 0.2270 0.1253 +30924TIP3 H148164 5.039 9.828 22.712 2.9210 1.2221 0.1300 +30924TIP3 H248165 5.085 9.816 22.568 -0.7734 -0.8851 -0.9984 +30925TIP3 OH248166 7.696 1.710 19.987 -0.4002 -0.6052 -0.5884 +30925TIP3 H148167 7.618 1.665 20.019 -1.7052 0.8359 -1.6004 +30925TIP3 H248168 7.736 1.648 19.926 -2.7306 -0.1312 -2.7559 +30926TIP3 OH248169 1.399 6.446 22.437 0.3705 -0.1487 0.3184 +30926TIP3 H148170 1.452 6.452 22.358 1.1596 -0.2514 0.8179 +30926TIP3 H248171 1.435 6.370 22.484 -0.4761 -0.4508 0.4923 +30927TIP3 OH248172 6.296 10.200 22.400 -0.4646 0.1258 0.0233 +30927TIP3 H148173 6.378 10.152 22.412 -0.2173 0.8296 1.5256 +30927TIP3 H248174 6.285 10.208 22.306 1.9216 1.1670 -0.2355 +30928TIP3 OH248175 6.516 5.954 0.478 -0.0558 -0.4983 -0.1097 +30928TIP3 H148176 6.528 5.941 0.572 1.9780 -0.3966 -0.3267 +30928TIP3 H248177 6.482 5.870 0.446 -1.3825 -0.3374 0.7708 +30929TIP3 OH248178 5.286 5.465 1.546 0.0067 -0.1714 -0.1943 +30929TIP3 H148179 5.231 5.467 1.468 -1.9226 0.1426 1.1144 +30929TIP3 H248180 5.237 5.411 1.609 0.0445 1.9544 1.7939 +30930TIP3 OH248181 2.783 1.475 21.308 -0.0759 0.1010 0.0616 +30930TIP3 H148182 2.776 1.530 21.386 1.8463 0.3976 0.0578 +30930TIP3 H248183 2.868 1.433 21.315 -0.5185 -1.0814 -1.1227 +30931TIP3 OH248184 10.132 7.401 0.315 -0.4219 -0.3246 0.3532 +30931TIP3 H148185 10.066 7.334 0.296 0.6382 -0.9856 -1.2608 +30931TIP3 H248186 10.215 7.354 0.314 0.2737 0.8622 0.0879 +30932TIP3 OH248187 6.171 2.248 2.458 -0.1804 -0.5217 -0.3714 +30932TIP3 H148188 6.093 2.287 2.417 -1.0506 -2.4921 -0.6829 +30932TIP3 H248189 6.234 2.320 2.461 -1.8631 1.0582 -0.4468 +30933TIP3 OH248190 5.959 1.641 23.577 0.2237 -0.7019 -0.3198 +30933TIP3 H148191 5.915 1.632 23.492 -1.3195 0.7013 0.2750 +30933TIP3 H248192 6.016 1.717 23.567 -0.0552 -0.4577 -0.0824 +30934TIP3 OH248193 0.785 1.304 22.203 -0.2355 -0.6525 -0.4901 +30934TIP3 H148194 0.756 1.313 22.112 0.7006 0.3577 -0.7096 +30934TIP3 H248195 0.745 1.378 22.248 0.4174 -0.3591 -0.3855 +30935TIP3 OH248196 8.537 7.796 19.334 0.1839 -0.3005 -0.1849 +30935TIP3 H148197 8.523 7.863 19.267 -1.2003 -0.1754 0.1925 +30935TIP3 H248198 8.628 7.769 19.323 0.6778 1.4070 -0.5495 +30936TIP3 OH248199 8.855 4.597 22.064 -0.2103 -0.7009 0.0846 +30936TIP3 H148200 8.944 4.597 22.099 0.4736 0.3342 -1.5311 +30936TIP3 H248201 8.803 4.639 22.132 0.7924 -0.0662 0.4916 +30937TIP3 OH248202 10.479 1.004 0.911 0.2627 -0.3176 -0.1812 +30937TIP3 H148203 10.555 1.051 0.876 0.1738 -1.3753 -1.9389 +30937TIP3 H248204 10.424 0.988 0.834 -0.4172 -1.9938 0.6112 +30938TIP3 OH248205 5.070 0.049 20.494 0.1128 -0.0406 -0.4306 +30938TIP3 H148206 5.128 0.104 20.546 -0.5388 0.1819 0.0770 +30938TIP3 H248207 4.999 0.108 20.468 1.0792 0.2186 -2.7244 +30939TIP3 OH248208 6.351 6.845 3.552 0.6474 -0.1720 0.1219 +30939TIP3 H148209 6.404 6.835 3.631 1.5885 -1.4174 -0.6442 +30939TIP3 H248210 6.263 6.817 3.578 1.0258 -0.8952 0.6321 +30940TIP3 OH248211 0.956 8.071 1.508 0.5531 -0.0639 -0.0160 +30940TIP3 H148212 1.049 8.058 1.488 1.1659 2.7289 0.5621 +30940TIP3 H248213 0.917 8.098 1.425 0.8244 1.1974 0.2512 +30941TIP3 OH248214 9.201 10.632 23.052 -0.9791 -0.4736 -0.2042 +30941TIP3 H148215 9.152 10.628 22.970 0.7383 -0.6507 -1.2805 +30941TIP3 H248216 9.137 10.610 23.120 -3.4832 3.3889 -0.9891 +30942TIP3 OH248217 7.555 3.073 0.770 0.4902 0.2212 0.1466 +30942TIP3 H148218 7.649 3.057 0.760 0.4963 -0.0997 0.6972 +30942TIP3 H248219 7.549 3.160 0.810 0.6118 -0.3910 1.5458 +30943TIP3 OH248220 10.754 8.237 3.479 -0.2270 0.3655 0.2880 +30943TIP3 H148221 10.844 8.259 3.455 -0.8045 2.3812 -0.2164 +30943TIP3 H248222 10.749 8.256 3.573 -0.1345 0.3144 0.3027 +30944TIP3 OH248223 10.466 10.905 1.957 -0.4574 0.2093 -0.4544 +30944TIP3 H148224 10.422 10.959 1.891 -1.2783 -0.5207 -0.5369 +30944TIP3 H248225 10.401 10.896 2.027 -0.5877 -1.1628 -0.7226 +30945TIP3 OH248226 10.238 3.851 20.062 -0.0732 -0.2059 0.1275 +30945TIP3 H148227 10.235 3.868 20.156 1.1889 -0.5735 0.2406 +30945TIP3 H248228 10.217 3.758 20.053 0.8398 -0.4169 0.1336 +30946TIP3 OH248229 11.009 3.737 22.074 -0.0270 0.5402 0.1856 +30946TIP3 H148230 10.918 3.717 22.053 -0.2730 1.3552 0.4350 +30946TIP3 H248231 11.057 3.656 22.054 -0.8352 0.0299 0.2775 +30947TIP3 OH248232 2.608 1.314 3.524 -0.5605 -0.2232 0.1741 +30947TIP3 H148233 2.671 1.387 3.517 -0.9158 0.3941 2.5273 +30947TIP3 H248234 2.566 1.310 3.438 1.2362 0.6967 -0.7992 +30948TIP3 OH248235 5.330 5.934 19.216 0.0250 -0.5258 -0.0479 +30948TIP3 H148236 5.415 5.980 19.214 0.7817 -1.8053 1.1201 +30948TIP3 H248237 5.353 5.843 19.232 -1.2398 -1.9709 -4.8527 +30949TIP3 OH248238 11.042 5.734 2.239 0.4894 -0.1357 0.1546 +30949TIP3 H148239 11.057 5.821 2.202 0.9460 -0.6374 -0.8869 +30949TIP3 H248240 11.069 5.674 2.170 1.1237 -1.1214 1.2270 +30950TIP3 OH248241 7.533 8.001 20.586 0.5582 0.3996 -0.1477 +30950TIP3 H148242 7.627 8.013 20.596 0.3648 0.8804 1.2819 +30950TIP3 H248243 7.515 8.031 20.497 2.0793 -1.9067 -1.3216 +30951TIP3 OH248244 1.962 11.315 0.199 -0.2208 -0.2198 0.2601 +30951TIP3 H148245 1.911 11.238 0.172 -1.4922 0.2690 1.1574 +30951TIP3 H248246 2.003 11.346 0.119 -1.2769 -0.6901 -0.4910 +30952TIP3 OH248247 7.871 1.963 3.848 -0.9238 -0.3682 0.1974 +30952TIP3 H148248 7.954 1.933 3.811 -0.8763 -0.2932 0.2440 +30952TIP3 H248249 7.808 1.956 3.776 -1.0755 -1.2937 0.4044 +30953TIP3 OH248250 11.043 1.644 3.062 -0.2405 -0.1823 -0.4759 +30953TIP3 H148251 10.968 1.691 3.026 -1.2585 -0.5145 1.0945 +30953TIP3 H248252 11.055 1.681 3.150 1.4745 -0.1111 -0.7021 +30954TIP3 OH248253 3.280 2.669 20.500 -0.5082 0.5779 0.1354 +30954TIP3 H148254 3.211 2.725 20.465 0.9443 0.5399 -3.2516 +30954TIP3 H248255 3.245 2.580 20.493 -0.8838 0.6967 0.4912 +30955TIP3 OH248256 10.531 4.428 3.117 0.0158 0.0751 0.0180 +30955TIP3 H148257 10.500 4.486 3.187 1.8533 0.8843 0.2320 +30955TIP3 H248258 10.608 4.473 3.082 1.8211 -2.4181 0.4879 +30956TIP3 OH248259 4.397 6.521 22.853 -0.3842 -0.3485 0.1257 +30956TIP3 H148260 4.351 6.605 22.853 -0.6705 -0.4710 -1.6004 +30956TIP3 H248261 4.392 6.492 22.944 0.2175 1.7481 0.8869 +30957TIP3 OH248262 0.048 5.798 1.591 0.7758 -0.1073 0.4261 +30957TIP3 H148263 0.003 5.739 1.652 1.8239 0.6034 1.9304 +30957TIP3 H248264 0.093 5.739 1.530 1.8274 -0.8907 1.9168 +30958TIP3 OH248265 7.393 5.455 3.683 0.3132 -0.2537 0.0460 +30958TIP3 H148266 7.340 5.383 3.649 -1.9737 0.0612 2.6147 +30958TIP3 H248267 7.439 5.417 3.758 0.4372 0.5492 0.3833 +30959TIP3 OH248268 8.231 0.163 0.989 0.0787 0.3898 -0.4674 +30959TIP3 H148269 8.271 0.241 0.950 0.1571 -0.1445 -1.4589 +30959TIP3 H248270 8.294 0.093 0.974 0.5031 0.3149 1.3664 +30960TIP3 OH248271 3.720 9.491 1.238 -0.2800 -0.1693 0.3310 +30960TIP3 H148272 3.770 9.541 1.304 0.0281 -0.5747 0.4110 +30960TIP3 H248273 3.733 9.540 1.157 -1.2408 0.7267 0.7001 +30961TIP3 OH248274 0.428 5.861 1.221 0.0682 -0.9794 0.2232 +30961TIP3 H148275 0.510 5.897 1.186 0.1855 -1.7643 -0.3388 +30961TIP3 H248276 0.445 5.768 1.231 -0.8076 -1.1781 -0.0578 +30962TIP3 OH248277 4.336 5.303 3.698 0.3834 0.1691 0.1988 +30962TIP3 H148278 4.320 5.398 3.699 1.1194 0.3315 -0.9594 +30962TIP3 H248279 4.259 5.267 3.654 0.8559 0.4324 -0.8983 +30963TIP3 OH248280 7.407 2.435 0.069 -0.1773 0.1429 -0.4661 +30963TIP3 H148281 7.371 2.411 0.154 -2.1373 -1.0309 -1.5378 +30963TIP3 H248282 7.383 2.527 0.058 -1.1638 -0.0864 -0.3245 +30964TIP3 OH248283 0.972 9.082 2.893 0.9522 0.2198 -0.0947 +30964TIP3 H148284 0.885 9.121 2.899 0.9715 0.4625 -1.1239 +30964TIP3 H248285 1.032 9.155 2.906 1.0457 -0.1510 1.8862 +30965TIP3 OH248286 11.061 5.499 20.285 -0.0667 -0.4283 0.1328 +30965TIP3 H148287 11.018 5.493 20.370 -1.2467 -0.3841 -0.4373 +30965TIP3 H248288 11.071 5.409 20.256 -0.4777 -0.4195 -0.0547 +30966TIP3 OH248289 7.999 4.228 22.038 -0.4052 -0.0653 0.5282 +30966TIP3 H148290 7.935 4.255 22.102 -0.0896 -0.7936 1.1656 +30966TIP3 H248291 8.084 4.247 22.079 -0.1972 0.7346 -0.2359 +30967TIP3 OH248292 1.924 8.938 21.451 -0.0065 0.1415 -0.4304 +30967TIP3 H148293 1.873 8.858 21.439 0.1313 0.1290 -1.0006 +30967TIP3 H248294 1.896 8.973 21.535 0.8389 -1.1816 0.4501 +30968TIP3 OH248295 3.447 11.469 3.871 -0.1496 -0.1174 -0.1071 +30968TIP3 H148296 3.384 11.529 3.911 -0.2113 0.2247 -0.7090 +30968TIP3 H248297 3.440 11.486 3.777 -0.5060 -1.3906 -0.3372 +30969TIP3 OH248298 8.845 9.508 3.014 -0.0670 -0.0340 0.2208 +30969TIP3 H148299 8.807 9.582 2.966 -3.1388 -0.1716 2.1738 +30969TIP3 H248300 8.898 9.549 3.082 0.4527 0.2767 -0.3624 +30970TIP3 OH248301 2.456 10.439 0.278 0.7528 0.6778 -0.0558 +30970TIP3 H148302 2.405 10.358 0.289 1.6139 0.1509 0.1231 +30970TIP3 H248303 2.528 10.415 0.220 1.6421 1.0176 0.8602 +30971TIP3 OH248304 9.205 0.053 21.028 -0.5537 0.2181 0.2040 +30971TIP3 H148305 9.299 0.060 21.012 0.0464 -2.9296 1.5728 +30971TIP3 H248306 9.166 0.044 20.941 0.7713 -1.0764 -0.2989 +30972TIP3 OH248307 5.730 9.237 21.853 -0.4587 0.6453 0.7060 +30972TIP3 H148308 5.809 9.279 21.819 -0.8274 0.6888 -0.1349 +30972TIP3 H248309 5.758 9.149 21.877 -0.0668 0.7965 0.8090 +30973TIP3 OH248310 5.070 6.618 19.264 0.4125 -0.4005 0.2415 +30973TIP3 H148311 4.977 6.617 19.284 0.3793 -0.8825 0.0806 +30973TIP3 H248312 5.112 6.580 19.341 0.3569 -1.4277 -0.2125 +30974TIP3 OH248313 4.417 8.222 23.321 0.0466 -0.0112 -0.3039 +30974TIP3 H148314 4.414 8.277 23.400 1.6630 -1.0323 0.5054 +30974TIP3 H248315 4.345 8.256 23.267 -1.6367 0.2141 1.9103 +30975TIP3 OH248316 9.494 9.606 2.794 -0.4156 -0.2042 -0.1286 +30975TIP3 H148317 9.484 9.629 2.701 -1.9163 -0.0257 0.0524 +30975TIP3 H248318 9.542 9.680 2.831 -3.1310 1.6640 -0.0389 +30976TIP3 OH248319 5.860 4.860 3.094 -0.1929 -0.5522 -0.1644 +30976TIP3 H148320 5.904 4.792 3.145 0.7139 1.1131 1.4138 +30976TIP3 H248321 5.882 4.840 3.003 2.4470 -0.8151 0.4263 +30977TIP3 OH248322 4.874 3.703 22.662 0.5451 -0.0402 -0.2084 +30977TIP3 H148323 4.783 3.675 22.650 0.2608 1.1099 -0.9737 +30977TIP3 H248324 4.898 3.672 22.749 -0.1454 -1.4813 -0.4983 +30978TIP3 OH248325 3.109 1.902 22.127 0.2852 0.2816 -0.0285 +30978TIP3 H148326 3.016 1.924 22.128 0.5540 1.5165 -0.6430 +30978TIP3 H248327 3.125 1.865 22.213 -1.2437 -2.0987 -0.6586 +30979TIP3 OH248328 0.782 10.884 20.861 -0.1299 0.5817 -0.0929 +30979TIP3 H148329 0.788 10.978 20.879 -0.0812 0.4795 0.4546 +30979TIP3 H248330 0.698 10.873 20.817 -1.1155 0.6257 1.6609 +30980TIP3 OH248331 9.280 2.585 4.309 0.3769 0.3560 0.0705 +30980TIP3 H148332 9.223 2.610 4.383 -1.5345 -3.9627 0.3776 +30980TIP3 H248333 9.221 2.584 4.233 1.2944 0.6130 -0.6584 +30981TIP3 OH248334 4.057 4.996 2.939 0.0094 -0.4774 0.3591 +30981TIP3 H148335 4.002 5.070 2.914 -0.3255 -0.6307 0.6490 +30981TIP3 H248336 4.062 4.942 2.860 1.9573 0.8910 -0.5228 +30982TIP3 OH248337 6.917 7.398 1.611 0.1400 0.1792 0.2025 +30982TIP3 H148338 6.875 7.471 1.657 -2.6504 -1.6736 0.8740 +30982TIP3 H248339 6.944 7.338 1.681 1.5075 0.0672 -0.3783 +30983TIP3 OH248340 3.381 7.972 21.633 -0.1112 -0.1467 -0.2459 +30983TIP3 H148341 3.436 8.043 21.667 -2.0632 0.9151 0.8807 +30983TIP3 H248342 3.424 7.945 21.552 1.6520 1.1030 0.2186 +30984TIP3 OH248343 3.879 9.594 20.902 0.0104 -0.2410 0.1838 +30984TIP3 H148344 3.912 9.652 20.834 -2.3158 0.2501 -0.6073 +30984TIP3 H248345 3.841 9.653 20.967 -0.3444 -0.7946 0.4850 +30985TIP3 OH248346 4.249 3.219 23.105 0.0231 -0.3756 0.1540 +30985TIP3 H148347 4.226 3.248 23.017 1.9487 -0.4818 -0.4406 +30985TIP3 H248348 4.174 3.168 23.134 -0.9247 0.2151 -1.1511 +30986TIP3 OH248349 10.500 2.712 1.616 0.0987 0.3553 -0.1508 +30986TIP3 H148350 10.481 2.770 1.690 1.0543 0.7491 -0.2031 +30986TIP3 H248351 10.472 2.625 1.645 -1.0159 0.7748 0.0645 +30987TIP3 OH248352 8.878 6.413 21.171 0.5987 -0.3148 -0.1513 +30987TIP3 H148353 8.788 6.380 21.174 0.1832 0.5653 -2.0328 +30987TIP3 H248354 8.896 6.438 21.262 -2.0661 2.0803 -0.1335 +30988TIP3 OH248355 1.270 7.404 22.112 0.2685 -0.0896 0.1332 +30988TIP3 H148356 1.335 7.430 22.177 -0.0056 1.0669 -0.0466 +30988TIP3 H248357 1.275 7.308 22.111 2.6637 -0.0297 -0.6014 +30989TIP3 OH248358 5.822 11.377 20.681 0.1375 0.6385 -0.5096 +30989TIP3 H148359 5.880 11.415 20.614 0.1120 -0.3586 -1.1134 +30989TIP3 H248360 5.841 11.283 20.678 -0.9441 0.3992 -0.1503 +30990TIP3 OH248361 7.699 8.367 2.969 0.2672 -0.1977 0.0559 +30990TIP3 H148362 7.764 8.399 3.032 -0.2747 0.1875 0.4255 +30990TIP3 H248363 7.646 8.304 3.019 -0.0550 -0.0238 -0.0609 +30991TIP3 OH248364 11.619 5.588 23.173 -0.3752 -0.4867 0.2796 +30991TIP3 H148365 11.713 5.592 23.191 -0.8164 2.0371 2.7109 +30991TIP3 H248366 11.613 5.577 23.078 2.3544 -1.1053 0.0954 +30992TIP3 OH248367 7.545 0.171 1.400 -0.2282 -0.0991 -0.4666 +30992TIP3 H148368 7.460 0.194 1.438 0.4996 -2.1287 2.7937 +30992TIP3 H248369 7.555 0.078 1.418 2.6521 0.0579 -0.8139 +30993TIP3 OH248370 7.173 2.171 1.518 0.2223 -0.0231 -0.3867 +30993TIP3 H148371 7.263 2.183 1.548 0.0448 1.5414 -0.3813 +30993TIP3 H248372 7.123 2.158 1.598 0.4715 -1.3721 -0.4162 +30994TIP3 OH248373 11.201 8.560 21.880 -0.3813 -0.4519 0.4813 +30994TIP3 H148374 11.242 8.512 21.952 -0.8974 0.4189 1.3834 +30994TIP3 H248375 11.216 8.652 21.902 -2.5293 -0.1056 0.7090 +30995TIP3 OH248376 1.107 4.537 23.473 -0.3654 -0.4489 0.0507 +30995TIP3 H148377 1.020 4.499 23.461 -0.5107 -0.1827 0.2572 +30995TIP3 H248378 1.115 4.546 23.568 0.0384 -0.8255 0.0558 +30996TIP3 OH248379 8.286 10.172 1.915 0.0826 -0.6614 0.3044 +30996TIP3 H148380 8.216 10.172 1.980 -1.2554 1.1252 -1.0685 +30996TIP3 H248381 8.353 10.230 1.952 -1.1254 1.2039 -0.2707 +30997TIP3 OH248382 5.449 2.687 3.115 0.0264 0.3214 -0.2848 +30997TIP3 H148383 5.471 2.713 3.204 -1.3904 -1.1295 0.5395 +30997TIP3 H248384 5.391 2.612 3.125 0.5374 -0.4538 -2.4519 +30998TIP3 OH248385 10.624 11.507 3.874 -0.3246 0.2912 0.1208 +30998TIP3 H148386 10.718 11.522 3.883 -0.6108 1.2720 1.9192 +30998TIP3 H248387 10.584 11.567 3.937 -1.9736 -2.7957 2.2848 +30999TIP3 OH248388 8.363 1.746 22.006 0.0210 -0.0280 0.1764 +30999TIP3 H148389 8.447 1.750 21.961 0.9094 -0.9995 1.6615 +30999TIP3 H248390 8.368 1.666 22.059 -1.8187 -0.0674 0.3582 +31000TIP3 OH248391 8.739 6.927 1.814 0.0923 0.1850 -0.1662 +31000TIP3 H148392 8.807 6.860 1.821 0.5714 0.7030 0.1450 +31000TIP3 H248393 8.666 6.893 1.866 -0.2602 -0.8048 -1.2421 +31001TIP3 OH248394 10.683 0.303 22.374 0.3912 -0.3644 0.5601 +31001TIP3 H148395 10.706 0.391 22.402 2.3837 -0.9334 0.8446 +31001TIP3 H248396 10.766 0.257 22.367 -0.3472 -1.4980 -2.1382 +31002TIP3 OH248397 1.281 8.470 21.378 0.2079 -0.6338 0.1822 +31002TIP3 H148398 1.213 8.457 21.312 -0.4654 -1.3188 0.9879 +31002TIP3 H248399 1.347 8.404 21.357 -1.0708 -2.4133 1.5248 +31003TIP3 OH248400 10.548 8.846 22.715 -0.4306 -0.5188 -0.4257 +31003TIP3 H148401 10.456 8.854 22.742 -0.0208 -2.6830 1.9150 +31003TIP3 H248402 10.581 8.936 22.715 -1.7698 0.0432 1.7425 +31004TIP3 OH248403 6.021 5.691 3.704 -0.5601 0.6831 0.5534 +31004TIP3 H148404 5.971 5.760 3.747 0.2610 1.8335 -0.2682 +31004TIP3 H248405 5.993 5.695 3.612 -0.3672 0.0538 0.4650 +31005TIP3 OH248406 4.542 9.949 20.560 -0.3742 0.5275 0.3470 +31005TIP3 H148407 4.585 10.032 20.582 -0.6342 0.6273 0.4809 +31005TIP3 H248408 4.450 9.972 20.547 -0.2773 0.4193 -0.5655 +31006TIP3 OH248409 11.307 0.279 2.964 -0.4247 0.4813 0.3492 +31006TIP3 H148410 11.256 0.244 2.891 -0.8463 -0.6689 1.1705 +31006TIP3 H248411 11.385 0.318 2.922 -0.8390 0.2006 -0.7291 +31007TIP3 OH248412 0.198 1.703 21.598 1.0446 -0.6999 -0.3897 +31007TIP3 H148413 0.256 1.684 21.671 1.7218 1.1486 -0.3953 +31007TIP3 H248414 0.240 1.662 21.522 1.9488 -0.0308 -0.2549 +31008TIP3 OH248415 5.004 8.594 4.262 0.0530 0.1406 -0.4580 +31008TIP3 H148416 4.940 8.644 4.312 -0.7261 1.4110 -2.5682 +31008TIP3 H248417 5.088 8.631 4.286 -0.2598 0.4665 0.1686 +31009TIP3 OH248418 1.675 8.695 2.745 0.1397 -0.4992 -0.0328 +31009TIP3 H148419 1.594 8.745 2.734 0.6500 0.5923 0.9295 +31009TIP3 H248420 1.686 8.648 2.662 -0.2056 1.2455 -1.1077 +31010TIP3 OH248421 2.068 1.027 20.286 -0.5929 -0.3054 -0.4919 +31010TIP3 H148422 2.092 1.104 20.338 0.3967 -0.0044 -1.3560 +31010TIP3 H248423 2.058 1.061 20.197 -0.3909 -1.1341 -0.8371 +31011TIP3 OH248424 3.014 3.003 0.191 -0.2413 0.3092 -0.5694 +31011TIP3 H148425 2.942 3.004 0.253 0.5574 1.3296 0.3871 +31011TIP3 H248426 3.093 3.007 0.246 0.4802 1.7855 -1.6301 +31012TIP3 OH248427 8.988 4.123 23.228 -0.5637 0.0024 0.2767 +31012TIP3 H148428 9.063 4.124 23.169 -1.3661 0.2006 -0.7558 +31012TIP3 H248429 8.912 4.117 23.171 -1.3592 0.1002 1.2952 +31013TIP3 OH248430 3.359 3.295 18.521 0.0986 -0.4701 0.2144 +31013TIP3 H148431 3.353 3.384 18.557 -0.4805 -0.5739 0.3819 +31013TIP3 H248432 3.276 3.254 18.545 0.1520 -0.8908 -0.3064 +31014TIP3 OH248433 0.373 0.256 21.743 -0.2442 -0.2535 -0.3800 +31014TIP3 H148434 0.386 0.338 21.697 2.3804 -1.0307 -1.2271 +31014TIP3 H248435 0.298 0.272 21.801 -0.8439 2.1557 -1.6981 +31015TIP3 OH248436 3.202 8.544 19.802 -0.2390 -0.2559 -0.3612 +31015TIP3 H148437 3.276 8.594 19.767 0.2376 -1.3444 -0.9500 +31015TIP3 H248438 3.126 8.576 19.753 -0.0598 0.3960 -0.2251 +31016TIP3 OH248439 6.542 1.605 1.943 -0.1507 0.0065 0.3319 +31016TIP3 H148440 6.549 1.611 1.848 3.7432 -1.4858 0.3457 +31016TIP3 H248441 6.586 1.683 1.976 1.0384 -0.8230 0.8057 +31017TIP3 OH248442 1.788 2.762 1.495 0.4960 -0.2732 0.1727 +31017TIP3 H148443 1.736 2.786 1.571 0.7835 -0.4154 0.4161 +31017TIP3 H248444 1.811 2.671 1.509 0.2859 -0.3938 -0.2406 +31018TIP3 OH248445 4.211 7.530 22.516 0.1491 -0.6300 0.4128 +31018TIP3 H148446 4.197 7.435 22.519 1.0537 -0.9266 -2.3608 +31018TIP3 H248447 4.190 7.559 22.605 -3.2428 -2.9582 0.6070 +31019TIP3 OH248448 6.048 10.760 22.107 -0.0272 -0.2994 -0.7931 +31019TIP3 H148449 6.140 10.756 22.080 0.3388 -1.4540 0.4979 +31019TIP3 H248450 6.050 10.744 22.201 -1.5240 0.1321 -0.6628 +31020TIP3 OH248451 2.457 9.513 3.136 0.4585 0.3660 0.4859 +31020TIP3 H148452 2.395 9.447 3.105 1.9268 -0.0484 -1.7898 +31020TIP3 H248453 2.416 9.597 3.114 0.0186 0.1331 0.4135 +31021TIP3 OH248454 3.389 6.805 21.106 0.3802 -0.1020 0.1323 +31021TIP3 H148455 3.311 6.761 21.139 1.0167 -0.3924 1.2886 +31021TIP3 H248456 3.375 6.898 21.127 0.3871 -0.1659 0.4152 +31022TIP3 OH248457 5.687 0.594 0.897 -0.4181 0.3101 0.1453 +31022TIP3 H148458 5.604 0.603 0.851 -1.3766 1.7209 2.0198 +31022TIP3 H248459 5.749 0.644 0.845 0.1089 -3.0664 -2.8972 +31023TIP3 OH248460 2.808 6.468 0.868 -0.0649 -0.1713 -0.0269 +31023TIP3 H148461 2.879 6.404 0.860 0.8449 0.5361 1.8135 +31023TIP3 H248462 2.729 6.417 0.852 0.7423 -1.3706 -0.3954 +31024TIP3 OH248463 10.678 5.908 2.888 0.5602 -0.1847 0.4273 +31024TIP3 H148464 10.751 5.854 2.858 -0.8539 -1.3969 -1.0174 +31024TIP3 H248465 10.628 5.927 2.809 0.7311 2.9478 0.9298 +31025TIP3 OH248466 11.238 7.911 20.237 0.4579 0.3738 -0.5584 +31025TIP3 H148467 11.281 7.994 20.261 1.2224 -0.1761 0.0126 +31025TIP3 H248468 11.147 7.924 20.262 0.7118 0.8024 0.1821 +31026TIP3 OH248469 11.468 10.202 2.118 -0.1973 -0.1215 -0.3107 +31026TIP3 H148470 11.494 10.293 2.134 -0.1567 -0.0629 -0.6975 +31026TIP3 H248471 11.445 10.168 2.205 0.4981 0.0384 -0.0555 +31027TIP3 OH248472 4.628 6.342 21.299 0.5493 0.2279 -0.8230 +31027TIP3 H148473 4.580 6.263 21.274 0.6822 0.2230 -1.0614 +31027TIP3 H248474 4.625 6.397 21.221 -0.7066 1.0359 -0.2444 +31028TIP3 OH248475 0.177 6.209 21.030 0.0769 -0.9846 -0.1618 +31028TIP3 H148476 0.249 6.167 21.078 1.6489 0.1772 -1.3794 +31028TIP3 H248477 0.100 6.155 21.050 1.4877 -2.9326 0.3186 +31029TIP3 OH248478 6.032 2.202 23.186 0.1103 -0.1626 -0.2704 +31029TIP3 H148479 5.946 2.228 23.155 -1.6217 -2.2159 2.3551 +31029TIP3 H248480 6.058 2.273 23.245 -0.3069 -0.0099 -0.2675 +31030TIP3 OH248481 1.743 8.663 23.309 -0.4252 -0.3638 0.4686 +31030TIP3 H148482 1.757 8.632 23.219 -1.4114 0.8098 -0.1201 +31030TIP3 H248483 1.793 8.602 23.363 -0.0454 -1.2767 -0.8486 +31031TIP3 OH248484 4.753 2.955 21.984 -0.0728 -0.6117 -0.2395 +31031TIP3 H148485 4.767 3.033 21.931 -3.7109 0.1816 -0.2753 +31031TIP3 H248486 4.735 2.988 22.072 -0.7889 -1.4161 -0.0605 +31032TIP3 OH248487 6.823 8.881 2.748 0.0407 -0.0032 0.5242 +31032TIP3 H148488 6.855 8.901 2.660 -0.3456 -1.2868 0.0669 +31032TIP3 H248489 6.901 8.857 2.797 -0.0237 -2.4422 -0.3980 +31033TIP3 OH248490 0.896 10.712 20.220 -0.2853 0.2265 -0.0156 +31033TIP3 H148491 0.861 10.721 20.131 0.1422 -0.9091 -0.3172 +31033TIP3 H248492 0.880 10.621 20.243 0.6299 0.2115 0.6335 +31034TIP3 OH248493 0.392 0.961 20.090 0.0256 -0.4279 0.2428 +31034TIP3 H148494 0.297 0.971 20.102 0.0214 1.1486 -0.7957 +31034TIP3 H248495 0.400 0.896 20.021 -0.3358 -0.2406 0.0176 +31035TIP3 OH248496 10.124 7.542 22.733 0.5863 -0.4293 -0.4593 +31035TIP3 H148497 10.202 7.577 22.690 -0.6474 0.8272 -1.8144 +31035TIP3 H248498 10.118 7.590 22.815 1.4189 -0.7884 -0.1787 +31036TIP3 OH248499 4.466 1.978 2.987 -0.7968 0.3542 0.2939 +31036TIP3 H148500 4.457 1.990 2.892 -1.1727 -0.1658 0.2608 +31036TIP3 H248501 4.459 1.883 3.000 -0.7163 0.4206 0.8392 +31037TIP3 OH248502 9.213 2.643 2.355 -1.1171 0.1174 0.3863 +31037TIP3 H148503 9.120 2.664 2.349 -1.3013 -0.6986 0.2097 +31037TIP3 H248504 9.221 2.557 2.313 -0.2077 0.3868 -0.0236 +31038TIP3 OH248505 4.126 5.172 3.551 0.2079 0.1138 0.1874 +31038TIP3 H148506 4.084 5.124 3.622 -0.6416 1.1099 0.3654 +31038TIP3 H248507 4.191 5.110 3.517 -0.5488 -1.0022 0.6954 +31039TIP3 OH248508 9.095 8.308 1.974 0.0428 -0.1553 -0.4647 +31039TIP3 H148509 9.049 8.316 1.891 -0.9893 0.7285 0.1646 +31039TIP3 H248510 9.034 8.262 2.032 0.1688 0.4916 0.2020 +31040TIP3 OH248511 7.492 8.625 21.052 0.0683 -0.6344 0.0824 +31040TIP3 H148512 7.430 8.650 20.984 0.5230 -0.6341 -0.3318 +31040TIP3 H248513 7.575 8.664 21.025 0.0630 0.1322 1.0894 +31041TIP3 OH248514 2.494 7.759 4.385 -0.1350 0.1862 0.0002 +31041TIP3 H148515 2.419 7.810 4.354 1.0162 1.4118 -0.8989 +31041TIP3 H248516 2.536 7.815 4.449 -0.1418 -0.6197 0.7179 +31042TIP3 OH248517 4.687 0.233 2.651 1.0506 -0.1343 0.1984 +31042TIP3 H148518 4.757 0.278 2.698 0.0611 1.3322 0.3311 +31042TIP3 H248519 4.684 0.274 2.565 0.0821 0.1395 0.3463 +31043TIP3 OH248520 8.067 7.579 22.152 -0.1399 0.2220 -0.0096 +31043TIP3 H148521 8.065 7.484 22.142 1.4658 -0.2388 2.8263 +31043TIP3 H248522 8.038 7.595 22.242 -1.7519 2.5864 -0.8409 +31044TIP3 OH248523 11.626 10.803 22.296 -0.6787 -0.0699 0.0264 +31044TIP3 H148524 11.599 10.881 22.246 0.7734 0.6118 0.2576 +31044TIP3 H248525 11.620 10.831 22.388 0.1418 -0.1118 0.0993 +31045TIP3 OH248526 3.103 2.183 20.896 0.3274 0.0741 -0.1869 +31045TIP3 H148527 3.062 2.192 20.982 0.4431 0.1096 -0.1349 +31045TIP3 H248528 3.193 2.155 20.915 0.0800 -0.8605 -0.3348 +31046TIP3 OH248529 5.745 6.014 22.490 0.2285 0.0994 -0.1457 +31046TIP3 H148530 5.676 5.999 22.426 0.1472 -0.7052 0.1240 +31046TIP3 H248531 5.826 5.991 22.445 0.2876 0.6312 -0.3207 +31047TIP3 OH248532 1.350 11.432 23.298 -0.2128 -0.5104 -0.1046 +31047TIP3 H148533 1.261 11.400 23.313 -0.2608 0.3503 1.6091 +31047TIP3 H248534 1.354 11.446 23.203 -0.7242 -3.8481 -0.7660 +31048TIP3 OH248535 11.381 10.971 15.060 0.1443 0.7797 0.0740 +31048TIP3 H148536 11.385 10.940 14.969 0.7475 -0.2506 0.4386 +31048TIP3 H248537 11.447 10.920 15.106 -1.1695 0.1972 1.4200 +31049TIP3 OH248538 5.521 4.447 22.629 -0.1903 -0.0720 -0.0275 +31049TIP3 H148539 5.574 4.517 22.667 -0.7483 0.6856 -0.6067 +31049TIP3 H248540 5.453 4.429 22.694 -0.6379 0.6324 -0.2881 +31050TIP3 OH248541 3.846 4.814 1.865 0.0276 0.3355 -0.5557 +31050TIP3 H148542 3.938 4.835 1.846 0.6616 -1.2384 0.6226 +31050TIP3 H248543 3.827 4.739 1.809 0.0120 -0.4301 0.4489 +31051TIP3 OH248544 5.543 2.380 2.606 0.3596 0.1534 0.3281 +31051TIP3 H148545 5.596 2.320 2.555 1.5645 -0.2257 1.9591 +31051TIP3 H248546 5.597 2.459 2.615 -0.3229 0.6718 0.0649 +31052TIP3 OH248547 5.925 8.330 2.626 -0.0899 -0.3103 -0.9340 +31052TIP3 H148548 5.975 8.253 2.654 -1.7964 -1.2781 -0.4093 +31052TIP3 H248549 5.951 8.398 2.688 2.3065 -0.0582 -2.0975 +31053TIP3 OH248550 3.978 3.440 22.439 -0.4875 0.2471 0.2935 +31053TIP3 H148551 3.978 3.355 22.484 -1.0298 0.3235 0.4373 +31053TIP3 H248552 3.928 3.425 22.359 -0.7339 0.4797 0.4056 +31054TIP3 OH248553 2.845 0.729 22.100 0.0254 -0.2369 -0.0657 +31054TIP3 H148554 2.908 0.681 22.047 -0.8225 -1.2632 -0.1669 +31054TIP3 H248555 2.766 0.675 22.099 -0.3678 0.2710 1.3125 +31055TIP3 OH248556 2.231 8.607 21.714 0.0344 0.0660 -0.1975 +31055TIP3 H148557 2.317 8.576 21.742 0.0563 0.5362 0.2526 +31055TIP3 H248558 2.229 8.699 21.738 -0.9137 -0.1307 0.5376 +31056TIP3 OH248559 9.526 4.684 20.405 -0.3206 -0.4220 0.2286 +31056TIP3 H148560 9.608 4.657 20.363 0.3649 -0.6792 1.6613 +31056TIP3 H248561 9.549 4.765 20.451 -1.6369 1.1160 -1.7162 +31057TIP3 OH248562 9.430 0.991 0.681 0.2358 0.6160 -0.7638 +31057TIP3 H148563 9.338 0.966 0.678 0.1434 0.4986 1.2643 +31057TIP3 H248564 9.429 1.078 0.721 0.9908 0.7215 -0.9679 +31058TIP3 OH248565 11.289 8.317 2.273 0.6131 0.2042 -0.0323 +31058TIP3 H148566 11.301 8.398 2.322 -1.3571 0.3270 0.3333 +31058TIP3 H248567 11.231 8.342 2.200 1.0429 -0.6104 -0.6728 +31059TIP3 OH248568 10.546 1.097 21.075 -0.0942 0.2329 0.6007 +31059TIP3 H148569 10.533 1.120 21.167 3.7546 0.9617 1.1511 +31059TIP3 H248570 10.611 1.160 21.044 -0.5619 -0.6131 -2.3626 +31060TIP3 OH248571 10.008 7.150 3.859 0.7134 -0.3907 0.2572 +31060TIP3 H148572 9.981 7.085 3.924 0.5707 -1.9321 -1.2633 +31060TIP3 H248573 10.016 7.231 3.909 -0.9813 -1.1284 1.8975 +31061TIP3 OH248574 3.177 6.197 3.101 -0.1803 -0.2829 0.0936 +31061TIP3 H148575 3.096 6.249 3.101 -0.4299 -0.6592 -0.5793 +31061TIP3 H248576 3.149 6.111 3.070 0.2548 -0.7855 1.0568 +31062TIP3 OH248577 4.829 10.318 21.699 0.4089 -0.3952 0.2980 +31062TIP3 H148578 4.880 10.261 21.757 1.9110 0.1981 -0.3828 +31062TIP3 H248579 4.773 10.368 21.758 0.5710 -1.0968 1.0779 +31063TIP3 OH248580 8.099 3.594 21.206 0.7342 0.5635 0.5507 +31063TIP3 H148581 8.028 3.638 21.252 1.5150 -0.3244 2.7034 +31063TIP3 H248582 8.103 3.638 21.121 -2.4473 0.5427 0.2784 +31064TIP3 OH248583 8.605 4.318 4.612 -0.4942 -0.8562 -0.2286 +31064TIP3 H148584 8.626 4.234 4.571 -1.9155 -0.5515 -1.7553 +31064TIP3 H248585 8.550 4.362 4.546 -1.1493 0.5678 1.2133 +31065TIP3 OH248586 2.930 5.662 2.068 -0.2118 -0.5151 0.5903 +31065TIP3 H148587 2.962 5.710 2.144 0.4291 1.7623 -0.9933 +31065TIP3 H248588 3.000 5.599 2.048 1.2489 1.2098 -0.0608 +31066TIP3 OH248589 1.409 4.883 3.415 -0.5116 0.2393 0.0896 +31066TIP3 H148590 1.410 4.978 3.429 -1.4918 0.9222 -3.2958 +31066TIP3 H248591 1.333 4.853 3.464 0.7240 0.8493 2.5253 +31067TIP3 OH248592 9.388 3.545 0.570 0.1616 0.1299 -0.2338 +31067TIP3 H148593 9.411 3.636 0.553 2.5249 -0.3514 -0.0771 +31067TIP3 H248594 9.374 3.540 0.664 2.4553 -0.0613 0.1550 +31068TIP3 OH248595 0.811 10.108 1.798 0.6871 0.1523 0.3602 +31068TIP3 H148596 0.896 10.064 1.791 0.0902 -0.8679 -0.7803 +31068TIP3 H248597 0.787 10.099 1.890 1.8012 0.4388 0.6923 +31069TIP3 OH248598 8.140 4.515 22.223 -0.7796 0.0499 0.0498 +31069TIP3 H148599 8.201 4.547 22.290 0.3565 -0.9408 -0.4752 +31069TIP3 H248600 8.152 4.575 22.150 2.0173 -1.9202 -1.2768 +31070TIP3 OH248601 3.421 10.966 2.237 -0.1745 -0.1616 -0.1942 +31070TIP3 H148602 3.472 10.935 2.163 0.9477 0.0402 0.4795 +31070TIP3 H248603 3.456 10.918 2.312 0.1762 1.1937 0.5399 +31071TIP3 OH248604 7.082 8.121 21.302 0.1328 -0.1898 -0.0283 +31071TIP3 H148605 7.038 8.082 21.226 0.2564 -1.6301 0.6001 +31071TIP3 H248606 7.050 8.211 21.305 -0.5896 -0.3846 -1.2458 +31072TIP3 OH248607 3.676 7.630 21.983 -0.2414 0.6156 0.9246 +31072TIP3 H148608 3.684 7.575 21.905 -0.1389 1.2797 0.4546 +31072TIP3 H248609 3.732 7.588 22.048 -0.7851 -0.2649 0.8254 +31073TIP3 OH248610 1.659 1.874 1.692 0.3905 -0.3347 -0.0004 +31073TIP3 H148611 1.672 1.962 1.657 -0.5176 0.2740 1.0898 +31073TIP3 H248612 1.741 1.829 1.675 1.7292 1.4304 1.3720 +31074TIP3 OH248613 6.614 5.282 1.819 -0.5990 0.3167 -0.4179 +31074TIP3 H148614 6.607 5.222 1.746 -0.8189 0.9228 -0.8999 +31074TIP3 H248615 6.529 5.277 1.863 -0.7565 0.5657 -0.6901 +31075TIP3 OH248616 5.757 4.297 1.924 0.3129 -0.2948 -0.2599 +31075TIP3 H148617 5.845 4.319 1.892 0.4245 -0.0320 0.2238 +31075TIP3 H248618 5.711 4.381 1.928 0.3828 -0.2929 0.5166 +31076TIP3 OH248619 6.596 1.354 1.526 0.1456 -0.1030 0.0930 +31076TIP3 H148620 6.597 1.361 1.622 -1.1192 1.5924 0.0345 +31076TIP3 H248621 6.682 1.384 1.499 0.3072 -0.0240 0.6781 +31077TIP3 OH248622 9.679 9.741 20.768 0.5304 -0.6511 0.1478 +31077TIP3 H148623 9.647 9.825 20.802 0.0033 -0.8871 0.2582 +31077TIP3 H248624 9.602 9.684 20.772 1.0838 -1.3707 0.8428 +31078TIP3 OH248625 0.894 5.842 3.263 0.1184 -0.2125 0.5421 +31078TIP3 H148626 0.826 5.899 3.298 -0.1708 -0.6743 0.7352 +31078TIP3 H248627 0.883 5.759 3.310 1.2151 -0.0960 1.0364 +31079TIP3 OH248628 2.649 1.012 3.616 -0.0211 0.0104 -0.6116 +31079TIP3 H148629 2.672 1.102 3.594 2.3697 0.2073 2.0710 +31079TIP3 H248630 2.567 1.020 3.664 1.5885 1.2958 2.1871 +31080TIP3 OH248631 3.849 4.684 23.071 0.0088 0.0832 -0.5356 +31080TIP3 H148632 3.859 4.731 23.154 -0.9839 -0.2954 -0.1850 +31080TIP3 H248633 3.762 4.643 23.077 1.5772 -3.5263 0.0509 +31081TIP3 OH248634 4.348 1.835 0.201 0.1361 0.6963 -0.6823 +31081TIP3 H148635 4.438 1.858 0.178 1.2649 -0.8270 1.7868 +31081TIP3 H248636 4.323 1.900 0.266 -0.5944 1.1251 -1.3738 +31082TIP3 OH248637 7.424 0.062 22.617 0.3340 -0.4314 0.0356 +31082TIP3 H148638 7.489 0.077 22.548 1.2322 1.8710 1.2521 +31082TIP3 H248639 7.349 0.115 22.591 1.1320 1.4416 1.3110 +31083TIP3 OH248640 8.213 0.900 0.962 -0.1496 0.0881 0.5494 +31083TIP3 H148641 8.180 0.849 0.888 2.1435 0.8795 -1.1365 +31083TIP3 H248642 8.136 0.948 0.994 -1.3418 -0.7870 -0.8664 +31084TIP3 OH248643 0.942 4.245 23.464 -0.2232 -0.0712 -0.0954 +31084TIP3 H148644 0.956 4.255 23.369 1.0420 -2.0532 -0.1733 +31084TIP3 H248645 0.868 4.183 23.470 -1.8311 1.7915 0.2814 +31085TIP3 OH248646 11.087 6.918 3.595 -0.2534 -0.5410 0.1727 +31085TIP3 H148647 11.089 6.938 3.502 -1.2570 0.2090 0.2940 +31085TIP3 H248648 11.144 6.982 3.636 -1.2025 0.2870 0.2457 +31086TIP3 OH248649 1.220 8.250 1.981 0.6992 0.4572 0.0336 +31086TIP3 H148650 1.297 8.195 1.997 0.5004 -0.2604 -1.2898 +31086TIP3 H248651 1.162 8.194 1.930 0.0551 1.5772 -0.4891 +31087TIP3 OH248652 2.344 8.745 3.566 0.1593 0.2537 0.3072 +31087TIP3 H148653 2.308 8.751 3.654 -0.1533 0.4797 0.1675 +31087TIP3 H248654 2.436 8.722 3.578 0.0568 0.0492 0.6826 +31088TIP3 OH248655 7.383 9.369 22.433 0.6096 -0.0269 0.2599 +31088TIP3 H148656 7.303 9.333 22.471 1.0936 0.8856 2.3105 +31088TIP3 H248657 7.406 9.309 22.363 -1.6566 -0.5064 -0.1481 +31089TIP3 OH248658 7.740 6.756 23.162 -0.3758 -0.7385 0.0133 +31089TIP3 H148659 7.713 6.818 23.230 1.5715 -1.1798 1.2794 +31089TIP3 H248660 7.666 6.696 23.154 -1.2743 0.2520 0.6133 +31090TIP3 OH248661 10.211 11.554 21.212 0.2379 0.1349 0.4356 +31090TIP3 H148662 10.254 11.498 21.148 -0.5640 -0.2726 0.2497 +31090TIP3 H248663 10.175 11.626 21.161 1.2283 0.8235 0.6694 +31091TIP3 OH248664 6.763 11.733 23.284 0.6347 0.0827 -0.3888 +31091TIP3 H148665 6.731 11.678 23.355 -0.0269 0.1219 -0.6455 +31091TIP3 H248666 6.733 11.689 23.204 1.4600 -0.0192 -0.6531 +31092TIP3 OH248667 5.073 1.821 21.130 0.3407 0.0243 0.1073 +31092TIP3 H148668 4.995 1.793 21.177 0.7281 -0.9820 0.1567 +31092TIP3 H248669 5.085 1.756 21.061 0.8641 0.4420 -0.2096 +31093TIP3 OH248670 8.847 7.784 23.270 -0.3738 -0.0592 -0.2829 +31093TIP3 H148671 8.911 7.762 23.203 -0.8623 0.2489 -0.8664 +31093TIP3 H248672 8.813 7.699 23.300 0.4553 -0.2331 0.1953 +31094TIP3 OH248673 7.530 7.356 21.159 -0.7730 -0.1987 -0.2617 +31094TIP3 H148674 7.561 7.440 21.124 1.1781 -0.4684 0.6572 +31094TIP3 H248675 7.446 7.376 21.199 0.4306 1.7831 1.5019 +31095TIP3 OH248676 4.031 0.384 22.378 -0.1810 0.3442 0.1431 +31095TIP3 H148677 4.083 0.371 22.298 -2.1911 -1.6123 -0.9598 +31095TIP3 H248678 3.942 0.400 22.346 -1.0870 -0.7687 1.9906 +31096TIP3 OH248679 6.174 1.055 22.913 0.5306 0.4485 -0.3970 +31096TIP3 H148680 6.254 1.084 22.955 0.0469 2.4706 -0.7853 +31096TIP3 H248681 6.107 1.061 22.981 0.2374 1.2776 -0.7407 +31097TIP3 OH248682 1.883 9.114 2.720 0.2908 -0.1013 -0.6156 +31097TIP3 H148683 1.854 9.084 2.634 0.9582 -2.2846 -0.1585 +31097TIP3 H248684 1.879 9.036 2.775 2.1596 0.6615 0.7225 +31098TIP3 OH248685 9.696 11.023 1.605 -0.2512 -0.1727 0.1031 +31098TIP3 H148686 9.749 11.100 1.628 -0.0896 -0.4494 0.6959 +31098TIP3 H248687 9.746 10.979 1.537 0.7106 -0.8583 1.2043 +31099TIP3 OH248688 1.352 1.521 21.123 0.1675 -0.1461 -0.3627 +31099TIP3 H148689 1.306 1.486 21.200 -2.0330 1.6345 -0.7846 +31099TIP3 H248690 1.444 1.498 21.139 -0.4148 -1.2173 2.0115 +31100TIP3 OH248691 5.705 1.736 21.484 -0.0569 -0.1039 -0.1139 +31100TIP3 H148692 5.684 1.786 21.404 -1.3368 0.3335 0.4626 +31100TIP3 H248693 5.778 1.679 21.458 -0.0068 0.4977 -1.4083 +31101TIP3 OH248694 4.024 8.362 20.125 -0.2633 -0.0410 -0.2368 +31101TIP3 H148695 3.969 8.425 20.172 -2.4148 0.1746 -2.8604 +31101TIP3 H248696 4.099 8.414 20.095 0.3294 0.1553 1.4185 +31102TIP3 OH248697 6.289 11.511 22.074 -0.0500 -0.0708 0.3953 +31102TIP3 H148698 6.382 11.487 22.079 0.2824 1.1359 0.3309 +31102TIP3 H248699 6.242 11.429 22.087 1.0425 -0.9449 -0.8870 +31103TIP3 OH248700 1.698 0.158 3.107 0.5943 -0.1955 -0.2948 +31103TIP3 H148701 1.686 0.090 3.173 -0.3922 1.0401 0.8571 +31103TIP3 H248702 1.656 0.236 3.144 -0.9562 0.3027 -2.8092 +31104TIP3 OH248703 6.522 4.554 21.815 -0.1877 -0.3040 0.1641 +31104TIP3 H148704 6.523 4.648 21.799 0.4974 -0.2347 0.6049 +31104TIP3 H248705 6.612 4.532 21.836 -0.0462 -1.3184 -1.3581 +31105TIP3 OH248706 2.794 3.969 19.455 -0.3654 -0.3034 0.5503 +31105TIP3 H148707 2.708 3.964 19.496 -0.5237 0.8152 0.3782 +31105TIP3 H248708 2.789 4.044 19.397 0.2907 -1.0600 -0.5270 +31106TIP3 OH248709 2.960 2.260 22.458 0.1281 0.0605 0.0712 +31106TIP3 H148710 2.895 2.314 22.502 -1.8087 -0.2148 -2.2165 +31106TIP3 H248711 2.931 2.170 22.473 -1.4092 -0.0205 -2.6999 +31107TIP3 OH248712 2.505 1.647 4.035 0.0610 -0.1984 -0.1502 +31107TIP3 H148713 2.455 1.566 4.030 -1.2366 0.6210 -1.0305 +31107TIP3 H248714 2.444 1.712 4.068 0.8641 0.5897 -0.1634 +31108TIP3 OH248715 2.983 5.064 23.094 -0.4518 -0.5980 -0.0948 +31108TIP3 H148716 3.024 5.149 23.076 -2.8741 0.6885 -0.0087 +31108TIP3 H248717 3.015 5.007 23.024 -0.1132 0.8749 -1.2049 +31109TIP3 OH248718 3.647 2.037 0.149 -0.1708 -0.3008 -0.0859 +31109TIP3 H148719 3.613 1.948 0.156 1.5184 -0.9051 1.1275 +31109TIP3 H248720 3.596 2.088 0.213 0.9803 -1.1550 1.5928 +31110TIP3 OH248721 0.273 11.031 1.900 0.3535 -0.5613 -0.3483 +31110TIP3 H148722 0.226 11.081 1.833 3.2341 2.1243 -0.5992 +31110TIP3 H248723 0.284 11.093 1.972 1.8361 -1.6991 0.4549 +31111TIP3 OH248724 2.473 7.435 22.951 -0.2140 0.5486 -0.1391 +31111TIP3 H148725 2.551 7.462 23.001 0.4147 0.2807 -0.9461 +31111TIP3 H248726 2.504 7.431 22.861 -0.7264 -1.1988 -0.2749 +31112TIP3 OH248727 10.898 3.167 23.552 -0.1270 -0.5899 0.0689 +31112TIP3 H148728 10.879 3.163 23.459 -0.8287 -0.2787 0.1945 +31112TIP3 H248729 10.868 3.254 23.580 0.0258 -0.6990 0.5911 +31113TIP3 OH248730 11.460 2.312 2.862 0.8143 0.0633 0.2294 +31113TIP3 H148731 11.521 2.314 2.936 0.7632 2.3856 0.2884 +31113TIP3 H248732 11.411 2.394 2.869 1.2841 0.7259 -2.7280 +31114TIP3 OH248733 0.384 10.172 22.236 0.3212 0.3045 -0.5637 +31114TIP3 H148734 0.291 10.194 22.238 1.0175 3.7963 -1.1450 +31114TIP3 H248735 0.397 10.116 22.313 -1.6765 2.5695 1.5929 +31115TIP3 OH248736 1.531 3.498 0.674 0.2424 0.2372 -0.1104 +31115TIP3 H148737 1.484 3.549 0.740 0.2912 1.2165 -0.8127 +31115TIP3 H248738 1.463 3.467 0.615 0.1599 -0.9247 0.5632 +31116TIP3 OH248739 4.629 2.565 2.908 0.4269 -0.0731 -0.0620 +31116TIP3 H148740 4.635 2.470 2.922 -0.6204 0.0324 1.3414 +31116TIP3 H248741 4.646 2.576 2.814 -0.1228 -1.7334 -0.4023 +31117TIP3 OH248742 5.800 4.563 3.242 -0.3290 0.2034 0.4889 +31117TIP3 H148743 5.848 4.592 3.319 -1.7609 2.6751 0.5604 +31117TIP3 H248744 5.792 4.468 3.253 1.4147 0.2053 2.2248 +31118TIP3 OH248745 7.405 2.030 22.799 0.4813 -0.4569 0.0100 +31118TIP3 H148746 7.452 2.102 22.758 -0.8970 0.8677 0.6632 +31118TIP3 H248747 7.338 2.005 22.736 -1.2362 1.1662 1.0974 +31119TIP3 OH248748 0.658 6.732 22.073 0.3059 0.2480 -0.5836 +31119TIP3 H148749 0.630 6.823 22.065 0.1476 0.4528 1.5847 +31119TIP3 H248750 0.587 6.680 22.036 -0.3072 0.9726 -0.4346 +31120TIP3 OH248751 7.906 4.848 1.619 -0.0111 0.2272 0.0253 +31120TIP3 H148752 7.994 4.812 1.630 -0.0581 0.5297 1.6550 +31120TIP3 H248753 7.917 4.916 1.552 0.7452 -0.4947 -0.6164 +31121TIP3 OH248754 8.257 3.483 0.576 -0.2710 0.2586 -0.4894 +31121TIP3 H148755 8.180 3.499 0.522 -0.2214 -0.5293 -0.8109 +31121TIP3 H248756 8.329 3.522 0.527 -0.6335 2.2625 0.4859 +31122TIP3 OH248757 3.487 9.168 0.432 -0.5763 -0.5192 -0.0922 +31122TIP3 H148758 3.484 9.085 0.479 1.3897 -0.0493 0.9985 +31122TIP3 H248759 3.510 9.233 0.499 -0.7855 0.6938 -1.1482 +31123TIP3 OH248760 1.944 7.352 1.460 -0.3335 -0.8126 -0.9622 +31123TIP3 H148761 1.975 7.409 1.390 0.7322 -1.0602 -0.7030 +31123TIP3 H248762 1.961 7.263 1.427 1.1031 -0.9185 0.0032 +31124TIP3 OH248763 6.377 6.563 20.363 0.4696 -0.5245 -0.2455 +31124TIP3 H148764 6.364 6.646 20.410 -1.1193 -0.7488 -0.2340 +31124TIP3 H248765 6.374 6.496 20.432 0.9133 -0.6509 -0.3498 +31125TIP3 OH248766 6.242 4.817 0.896 -0.6005 -0.2415 -0.2283 +31125TIP3 H148767 6.285 4.820 0.982 -1.2336 1.1550 0.0578 +31125TIP3 H248768 6.295 4.755 0.846 0.7629 0.1597 0.6437 +31126TIP3 OH248769 8.079 0.543 20.681 -0.2011 0.3719 -0.0484 +31126TIP3 H148770 8.107 0.503 20.763 -4.7911 -3.2898 0.1852 +31126TIP3 H248771 8.034 0.623 20.708 0.9273 0.8138 0.5961 +31127TIP3 OH248772 1.913 3.289 18.843 -0.1227 -0.1256 0.3297 +31127TIP3 H148773 1.820 3.266 18.839 -0.0424 -0.6011 1.0989 +31127TIP3 H248774 1.922 3.339 18.924 0.3841 -0.5345 0.5329 +31128TIP3 OH248775 6.082 6.551 22.394 -0.1428 0.0825 0.3008 +31128TIP3 H148776 6.069 6.456 22.403 2.6015 -0.7596 -2.5716 +31128TIP3 H248777 5.997 6.584 22.365 -1.3078 -1.3757 1.8648 +31129TIP3 OH248778 2.331 8.156 23.032 -0.2897 0.4631 0.0854 +31129TIP3 H148779 2.302 8.168 23.122 0.2916 -0.4560 0.4158 +31129TIP3 H248780 2.360 8.243 23.004 0.9557 0.4863 1.3133 +31130TIP3 OH248781 11.373 10.292 23.285 -0.4636 0.3417 -0.3953 +31130TIP3 H148782 11.278 10.298 23.295 -0.4664 -1.0877 0.7503 +31130TIP3 H248783 11.391 10.336 23.201 -2.2213 -0.1051 -1.0497 +31131TIP3 OH248784 11.403 4.626 21.540 0.4250 -0.2244 0.6023 +31131TIP3 H148785 11.337 4.688 21.572 0.8812 -0.2002 1.5510 +31131TIP3 H248786 11.383 4.614 21.448 -0.1648 0.7265 0.5940 +31132TIP3 OH248787 5.117 8.985 18.440 0.4658 0.6260 0.5728 +31132TIP3 H148788 5.083 8.896 18.428 2.5740 -0.3315 1.3207 +31132TIP3 H248789 5.039 9.037 18.460 -0.8630 -0.9737 -0.1193 +31133TIP3 OH248790 1.867 3.239 1.689 -0.3407 0.0048 0.0291 +31133TIP3 H148791 1.914 3.185 1.625 0.5127 -1.1992 1.6049 +31133TIP3 H248792 1.861 3.325 1.647 0.2543 -0.7021 -1.6180 +31134TIP3 OH248793 6.181 6.335 4.471 -0.1705 -0.2194 0.4761 +31134TIP3 H148794 6.091 6.361 4.487 -1.0754 -2.0399 -1.2476 +31134TIP3 H248795 6.221 6.410 4.427 -0.4795 1.0060 2.2022 +31135TIP3 OH248796 6.812 10.437 1.906 0.5337 0.0629 0.0765 +31135TIP3 H148797 6.824 10.448 2.000 1.4276 0.2955 -0.0550 +31135TIP3 H248798 6.728 10.478 1.887 0.0337 -0.5714 0.8715 +31136TIP3 OH248799 8.319 7.973 1.444 0.4031 0.5815 0.4798 +31136TIP3 H148800 8.281 7.887 1.463 -0.1514 0.1959 -2.0062 +31136TIP3 H248801 8.412 7.962 1.462 0.2217 -0.2851 0.9689 +31137TIP3 OH248802 11.418 10.039 23.385 0.3979 0.5847 -0.2622 +31137TIP3 H148803 11.390 10.112 23.330 -2.1210 0.9144 1.3095 +31137TIP3 H248804 11.341 9.982 23.391 0.9804 -0.0752 1.8488 +31138TIP3 OH248805 8.607 5.426 20.176 -0.1575 -0.0790 -0.3935 +31138TIP3 H148806 8.579 5.488 20.109 0.4220 0.1890 -0.4021 +31138TIP3 H248807 8.552 5.445 20.252 -0.4509 -0.0219 -0.6186 +31139TIP3 OH248808 3.057 5.106 23.389 -0.1461 0.2513 -0.3773 +31139TIP3 H148809 3.091 5.184 23.432 -1.1411 1.2939 -1.3931 +31139TIP3 H248810 3.062 5.127 23.295 0.9446 -1.5061 -0.7647 +31140TIP3 OH248811 7.051 6.842 1.069 -0.0320 -0.4695 -0.0646 +31140TIP3 H148812 7.047 6.922 1.121 0.4815 -1.1407 1.0315 +31140TIP3 H248813 6.959 6.822 1.050 -0.1388 0.7314 -0.9469 +31141TIP3 OH248814 1.033 7.893 1.946 0.7439 0.3305 -0.1132 +31141TIP3 H148815 0.983 7.933 2.018 1.0451 -0.6191 0.6431 +31141TIP3 H248816 0.987 7.920 1.867 -0.2408 0.4852 0.4974 +31142TIP3 OH248817 8.406 3.334 23.198 0.6247 -0.2258 -0.9619 +31142TIP3 H148818 8.404 3.246 23.161 -1.6657 -0.1820 -1.0626 +31142TIP3 H248819 8.382 3.322 23.289 -1.0666 0.3907 -1.2927 +31143TIP3 OH248820 4.872 6.589 21.846 -0.2181 0.2324 0.3631 +31143TIP3 H148821 4.794 6.587 21.790 0.0754 0.9570 -0.0732 +31143TIP3 H248822 4.842 6.629 21.928 -0.2363 0.7870 0.0865 +31144TIP3 OH248823 8.146 6.609 20.592 0.4440 0.0718 0.4285 +31144TIP3 H148824 8.234 6.627 20.558 0.7997 -1.7994 0.2454 +31144TIP3 H248825 8.161 6.549 20.664 -0.5700 1.4211 1.8157 +31145TIP3 OH248826 8.791 8.714 3.241 -0.0755 -0.2151 0.1591 +31145TIP3 H148827 8.793 8.724 3.336 0.4643 1.0418 0.0315 +31145TIP3 H248828 8.852 8.780 3.209 -1.3863 0.4095 -1.1319 +31146TIP3 OH248829 5.728 6.740 20.915 -0.6530 -0.0292 -0.0089 +31146TIP3 H148830 5.710 6.722 21.007 -2.0972 1.6937 0.0910 +31146TIP3 H248831 5.644 6.772 20.880 -0.7822 -2.6902 -2.4936 +31147TIP3 OH248832 6.511 3.721 21.431 -0.0549 0.2459 -0.2404 +31147TIP3 H148833 6.541 3.681 21.513 -2.3231 -3.6058 -1.0681 +31147TIP3 H248834 6.590 3.757 21.392 1.5374 -0.0846 2.4053 +31148TIP3 OH248835 7.793 1.537 0.991 -0.3451 -0.1072 0.1811 +31148TIP3 H148836 7.832 1.623 1.006 1.3787 -1.1782 2.5007 +31148TIP3 H248837 7.699 1.552 0.997 -0.2023 1.8422 -1.2192 +31149TIP3 OH248838 5.691 2.372 1.486 0.0558 -0.3471 0.1546 +31149TIP3 H148839 5.744 2.292 1.482 -1.6729 -1.5294 -1.4845 +31149TIP3 H248840 5.621 2.351 1.547 0.9356 0.8753 1.6348 +31150TIP3 OH248841 9.831 3.108 3.632 -0.5025 0.4251 -0.8602 +31150TIP3 H148842 9.805 3.088 3.543 -1.5959 0.6176 -0.6030 +31150TIP3 H248843 9.778 3.050 3.687 -1.2745 1.6463 -0.2667 +31151TIP3 OH248844 9.323 0.038 1.778 -0.3087 0.3512 0.3690 +31151TIP3 H148845 9.354 0.003 1.694 2.7626 0.1783 1.4493 +31151TIP3 H248846 9.311 -0.040 1.833 -2.0824 0.4770 0.1948 +31152TIP3 OH248847 4.767 1.895 2.468 0.0542 -0.4292 0.7656 +31152TIP3 H148848 4.777 1.953 2.543 0.7229 0.0896 0.2806 +31152TIP3 H248849 4.851 1.851 2.460 0.1307 -0.1686 0.0606 +31153TIP3 OH248850 1.894 8.571 20.102 0.2775 1.0376 0.2534 +31153TIP3 H148851 1.944 8.496 20.069 0.7581 0.5315 2.0338 +31153TIP3 H248852 1.890 8.631 20.027 1.5486 0.0873 -0.6362 +31154TIP3 OH248853 9.014 1.510 21.430 -0.4002 0.1331 0.3341 +31154TIP3 H148854 8.973 1.553 21.355 1.1540 -1.0826 -1.2886 +31154TIP3 H248855 8.975 1.423 21.433 -0.0449 -0.0228 0.5629 +31155TIP3 OH248856 10.706 4.947 2.753 -0.0197 0.0570 0.3172 +31155TIP3 H148857 10.625 4.934 2.702 0.6485 -0.4904 -0.6388 +31155TIP3 H248858 10.685 5.019 2.813 -0.4303 1.7442 -1.7054 +31156TIP3 OH248859 0.452 8.963 21.949 -0.3268 0.3859 0.4575 +31156TIP3 H148860 0.482 8.935 21.863 1.5671 2.7840 0.2284 +31156TIP3 H248861 0.356 8.960 21.944 -0.2991 1.3164 -2.0884 +31157TIP3 OH248862 10.430 9.739 0.855 0.0769 -0.2390 -0.4365 +31157TIP3 H148863 10.397 9.701 0.937 -0.9075 3.2209 0.9691 +31157TIP3 H248864 10.519 9.768 0.877 -0.0506 0.3516 -0.6832 +31158TIP3 OH248865 9.058 9.450 21.900 0.7006 -0.0051 -0.3449 +31158TIP3 H148866 8.991 9.381 21.895 -0.3491 0.9674 -0.0031 +31158TIP3 H248867 9.011 9.531 21.880 1.8844 0.6514 -0.5659 +31159TIP3 OH248868 5.661 8.015 20.362 -0.0620 0.0308 0.7506 +31159TIP3 H148869 5.718 8.033 20.437 1.1841 -3.1139 0.7255 +31159TIP3 H248870 5.573 8.005 20.400 0.0474 1.2002 1.3453 +31160TIP3 OH248871 2.344 10.245 1.199 -0.4136 -0.0459 0.0040 +31160TIP3 H148872 2.358 10.188 1.123 -2.4453 -1.4139 0.5526 +31160TIP3 H248873 2.258 10.283 1.184 0.9049 3.0496 -0.3598 +31161TIP3 OH248874 0.287 7.663 23.498 -0.0189 0.1124 0.0504 +31161TIP3 H148875 0.316 7.640 23.410 -2.4707 -0.8529 -0.5667 +31161TIP3 H248876 0.271 7.757 23.495 -2.2576 -0.2626 -1.2581 +31162TIP3 OH248877 4.879 2.144 22.067 -0.1685 -0.6495 -0.0053 +31162TIP3 H148878 4.906 2.204 22.137 -0.2295 -0.0879 -0.4521 +31162TIP3 H248879 4.913 2.059 22.093 0.4937 -0.2911 0.3194 +31163TIP3 OH248880 7.246 2.313 1.237 0.0842 0.2972 0.2250 +31163TIP3 H148881 7.153 2.294 1.252 0.4380 -1.4617 0.3755 +31163TIP3 H248882 7.288 2.298 1.321 0.3467 2.5558 0.5676 +31164TIP3 OH248883 11.185 2.407 21.762 -0.4247 -0.0532 0.1741 +31164TIP3 H148884 11.099 2.377 21.790 -0.7582 -1.9334 -2.4431 +31164TIP3 H248885 11.228 2.329 21.728 1.7404 1.1225 -0.0058 +31165TIP3 OH248886 1.928 0.638 1.509 -0.1860 0.0773 -0.3094 +31165TIP3 H148887 1.979 0.602 1.436 0.5680 2.0795 -0.8445 +31165TIP3 H248888 1.881 0.712 1.471 -2.2397 -0.7076 0.5745 +31166TIP3 OH248889 8.760 8.846 0.236 0.1002 0.1286 0.3317 +31166TIP3 H148890 8.671 8.811 0.231 0.3992 -0.6551 0.4522 +31166TIP3 H248891 8.756 8.908 0.310 -0.3458 0.1213 0.3198 +31167TIP3 OH248892 0.347 7.868 0.748 0.4738 -0.0314 0.2757 +31167TIP3 H148893 0.267 7.894 0.793 -0.0888 0.1538 -0.7858 +31167TIP3 H248894 0.403 7.832 0.816 -0.1133 0.7634 1.2059 +31168TIP3 OH248895 0.235 5.477 2.694 0.3737 -0.1288 -0.4888 +31168TIP3 H148896 0.296 5.533 2.646 -1.5558 2.2609 -0.3510 +31168TIP3 H248897 0.217 5.405 2.634 1.8703 0.1036 -1.2641 +31169TIP3 OH248898 0.349 9.362 19.899 0.7159 0.2781 0.0520 +31169TIP3 H148899 0.386 9.283 19.940 -0.4190 -0.7883 -0.9055 +31169TIP3 H248900 0.402 9.376 19.821 -0.2923 -0.7308 -0.8436 +31170TIP3 OH248901 7.176 6.160 21.157 0.4244 -0.7233 0.0875 +31170TIP3 H148902 7.152 6.250 21.182 -1.1115 -1.0335 -0.1979 +31170TIP3 H248903 7.185 6.163 21.062 -0.3231 -1.0175 0.0030 +31171TIP3 OH248904 7.596 5.578 21.870 0.2950 -0.3295 -0.4559 +31171TIP3 H148905 7.613 5.554 21.961 -0.9494 1.7024 0.3909 +31171TIP3 H248906 7.570 5.496 21.828 -0.0681 -1.1498 1.2861 +31172TIP3 OH248907 6.567 9.133 22.329 -0.4183 -0.4003 0.3863 +31172TIP3 H148908 6.534 9.092 22.409 -0.4698 -0.9224 0.0968 +31172TIP3 H248909 6.661 9.120 22.332 -0.2169 0.9973 1.1597 +31173TIP3 OH248910 8.925 10.437 1.787 -0.1617 0.4124 -0.3161 +31173TIP3 H148911 8.953 10.392 1.867 -1.1539 0.9554 0.3694 +31173TIP3 H248912 8.971 10.521 1.790 0.7470 -0.0420 -0.9678 +31174TIP3 OH248913 2.438 7.478 18.941 -0.0406 -0.0232 0.1176 +31174TIP3 H148914 2.421 7.564 18.980 -0.3694 -0.3684 0.7348 +31174TIP3 H248915 2.354 7.450 18.906 0.1234 0.0174 -0.3173 +31175TIP3 OH248916 5.317 7.126 23.212 0.3534 0.3129 0.1184 +31175TIP3 H148917 5.231 7.116 23.171 -0.3304 1.6867 1.1134 +31175TIP3 H248918 5.335 7.041 23.252 0.1238 -0.4176 -1.2715 +31176TIP3 OH248919 4.375 3.736 20.388 -0.1665 0.2718 -0.1101 +31176TIP3 H148920 4.423 3.660 20.355 -1.3771 -0.4173 -0.3638 +31176TIP3 H248921 4.349 3.784 20.309 -1.4007 -0.3289 -0.0860 +31177TIP3 OH248922 0.416 8.051 23.303 1.1461 -0.7865 -1.3116 +31177TIP3 H148923 0.493 8.107 23.313 0.3159 0.1185 0.4737 +31177TIP3 H248924 0.362 8.070 23.380 -0.8220 -1.4733 -2.4507 +31178TIP3 OH248925 8.460 9.256 3.836 0.0727 -0.4367 -0.6796 +31178TIP3 H148926 8.396 9.264 3.906 1.2437 0.2589 0.3524 +31178TIP3 H248927 8.506 9.174 3.854 -0.1096 -0.6204 -1.0507 +31179TIP3 OH248928 10.911 4.678 20.484 0.3270 0.3015 -0.0425 +31179TIP3 H148929 10.822 4.656 20.510 0.2586 0.0403 -0.4990 +31179TIP3 H248930 10.910 4.674 20.389 0.8980 0.0257 -0.0407 +31180TIP3 OH248931 4.339 10.064 1.600 -0.1321 -0.0947 0.5725 +31180TIP3 H148932 4.262 10.005 1.599 -0.1425 -0.1596 2.1026 +31180TIP3 H248933 4.301 10.152 1.598 -0.2327 -0.1348 0.6463 +31181TIP3 OH248934 1.339 5.721 20.586 0.2233 -0.1836 0.3279 +31181TIP3 H148935 1.321 5.805 20.628 -1.8222 0.3947 -1.5629 +31181TIP3 H248936 1.410 5.683 20.638 -0.9700 1.2462 3.1767 +31182TIP3 OH248937 1.456 1.473 21.679 0.1591 0.1789 -0.1254 +31182TIP3 H148938 1.490 1.527 21.750 0.2104 0.2948 -0.2383 +31182TIP3 H248939 1.400 1.532 21.629 -1.2288 -0.3205 0.7730 +31183TIP3 OH248940 8.001 7.220 20.261 0.0291 -0.4684 -0.0728 +31183TIP3 H148941 8.039 7.246 20.176 -2.1938 -3.1415 -2.0514 +31183TIP3 H248942 7.909 7.243 20.254 0.2184 1.7648 2.8506 +31184TIP3 OH248943 11.488 4.992 22.788 0.1462 -0.1023 0.3091 +31184TIP3 H148944 11.411 4.948 22.753 1.0853 -1.8437 0.3200 +31184TIP3 H248945 11.541 5.012 22.711 0.2204 0.0270 0.3930 +31185TIP3 OH248946 10.699 8.870 1.177 0.1393 0.3652 0.3361 +31185TIP3 H148947 10.656 8.909 1.253 1.3440 0.3592 1.0346 +31185TIP3 H248948 10.784 8.914 1.172 -0.5596 1.6462 -2.0582 +31186TIP3 OH248949 7.202 4.695 3.917 0.7241 0.1150 0.0713 +31186TIP3 H148950 7.135 4.678 3.983 -2.9907 0.6358 -3.1982 +31186TIP3 H248951 7.214 4.612 3.872 0.7757 0.4947 -0.6296 +31187TIP3 OH248952 0.463 4.678 0.766 -0.6992 0.1008 -0.1892 +31187TIP3 H148953 0.512 4.624 0.828 -2.1244 -1.0802 -0.0366 +31187TIP3 H248954 0.489 4.768 0.787 -1.1946 -0.2458 2.2112 +31188TIP3 OH248955 1.315 2.784 0.369 -0.0666 -0.1771 0.4013 +31188TIP3 H148956 1.397 2.810 0.327 -1.3377 1.9457 -0.9864 +31188TIP3 H248957 1.320 2.823 0.456 -0.2130 1.3673 -0.2383 +31189TIP3 OH248958 5.419 5.099 3.291 -0.3019 0.2754 -0.4255 +31189TIP3 H148959 5.482 5.028 3.276 0.2763 0.6694 0.1170 +31189TIP3 H248960 5.338 5.067 3.251 0.2962 -0.1388 -1.3257 +31190TIP3 OH248961 2.603 0.958 2.899 -0.1775 0.0152 0.6011 +31190TIP3 H148962 2.665 0.885 2.892 1.7784 1.6382 -0.0741 +31190TIP3 H248963 2.562 0.947 2.984 -1.1228 -2.7158 -0.1027 +31191TIP3 OH248964 3.780 4.732 22.462 -0.2591 -0.4980 -0.3043 +31191TIP3 H148965 3.700 4.699 22.503 0.6332 -0.2256 1.7950 +31191TIP3 H248966 3.825 4.779 22.532 0.8550 0.9767 -1.9283 +31192TIP3 OH248967 1.205 6.944 20.366 -0.1763 -0.5224 -0.2013 +31192TIP3 H148968 1.282 6.984 20.326 0.0176 -1.0891 -0.3929 +31192TIP3 H248969 1.138 6.946 20.298 -0.6934 0.9759 0.3041 +31193TIP3 OH248970 9.100 5.719 21.809 -0.0338 -0.2843 -0.4599 +31193TIP3 H148971 9.077 5.728 21.902 0.0229 -0.9978 -0.3694 +31193TIP3 H248972 9.061 5.795 21.767 -2.9191 -1.5883 -0.3815 +31194TIP3 OH248973 3.294 7.968 1.275 -0.2235 -0.6418 -0.1365 +31194TIP3 H148974 3.302 7.886 1.227 0.8551 -0.5726 -0.1028 +31194TIP3 H248975 3.289 7.941 1.367 -0.5108 -0.6976 -0.1685 +31195TIP3 OH248976 3.176 1.295 23.493 0.3971 -0.5875 0.2183 +31195TIP3 H148977 3.262 1.324 23.524 1.4351 -1.4978 -1.5967 +31195TIP3 H248978 3.138 1.372 23.451 -0.3228 0.1975 2.1839 +31196TIP3 OH248979 4.708 2.047 21.140 0.0459 0.0142 -0.2339 +31196TIP3 H148980 4.659 1.987 21.197 0.1543 -0.6560 -0.8333 +31196TIP3 H248981 4.640 2.095 21.092 -0.0399 -0.0377 -0.1649 +31197TIP3 OH248982 3.631 6.270 20.362 -0.3911 0.2787 -0.4378 +31197TIP3 H148983 3.720 6.250 20.391 -0.4810 -0.8950 -0.9040 +31197TIP3 H248984 3.630 6.365 20.350 0.8251 0.2967 -0.5182 +31198TIP3 OH248985 7.999 8.925 1.192 0.8422 0.5056 -0.5900 +31198TIP3 H148986 8.081 8.878 1.183 -0.4669 -2.0927 -0.0814 +31198TIP3 H248987 7.962 8.892 1.274 -1.4109 0.3043 -1.6050 +31199TIP3 OH248988 5.541 11.418 20.682 0.3703 -0.3499 0.2996 +31199TIP3 H148989 5.494 11.467 20.749 0.0360 -0.4021 0.1043 +31199TIP3 H248990 5.631 11.450 20.687 0.0165 0.7693 -0.2755 +31200TIP3 OH248991 5.873 8.473 21.253 0.7026 0.4350 0.4821 +31200TIP3 H148992 5.838 8.492 21.166 -1.6674 -0.4059 1.1651 +31200TIP3 H248993 5.915 8.387 21.244 -1.9243 -0.9892 0.6453 +31201TIP3 OH248994 11.130 10.407 0.858 0.5807 0.5346 0.2040 +31201TIP3 H148995 11.203 10.346 0.870 0.5098 0.0665 -1.5436 +31201TIP3 H248996 11.122 10.417 0.764 -0.7214 1.6922 0.4069 +31202TIP3 OH248997 5.447 6.376 21.274 -0.1271 -0.1558 0.5360 +31202TIP3 H148998 5.458 6.314 21.201 1.1631 -0.3423 0.8517 +31202TIP3 H248999 5.532 6.421 21.279 -0.2309 -0.0807 1.8571 +31203TIP3 OH249000 2.266 4.396 21.335 0.2452 0.1675 0.2236 +31203TIP3 H149001 2.174 4.388 21.360 -0.2181 1.8698 -0.8069 +31203TIP3 H249002 2.283 4.490 21.334 1.1293 0.0704 -2.5043 +31204TIP3 OH249003 2.624 1.178 1.126 0.5197 -0.1512 0.2826 +31204TIP3 H149004 2.701 1.121 1.136 1.6476 1.1263 -0.7406 +31204TIP3 H249005 2.557 1.122 1.088 1.8778 -0.6315 -1.5350 +31205TIP3 OH249006 3.924 4.347 3.625 -0.4230 0.1438 0.4354 +31205TIP3 H149007 3.845 4.390 3.594 1.3161 1.6140 -2.2803 +31205TIP3 H249008 3.993 4.414 3.618 1.0499 -0.9169 3.1418 +31206TIP3 OH249009 0.199 10.092 22.658 -0.4739 0.3377 0.5154 +31206TIP3 H149010 0.242 10.101 22.743 2.4571 0.5658 -0.8650 +31206TIP3 H249011 0.215 10.176 22.615 -1.5631 0.0816 -0.4102 +31207TIP3 OH249012 9.123 6.992 22.789 0.3884 -0.0375 0.5814 +31207TIP3 H149013 9.098 7.036 22.870 -0.7354 -0.5775 0.5408 +31207TIP3 H249014 9.195 7.045 22.755 0.8510 0.2130 1.9087 +31208TIP3 OH249015 4.571 4.435 2.935 -0.0068 0.2580 -0.0660 +31208TIP3 H149016 4.581 4.434 2.840 -0.6801 1.0508 -0.1518 +31208TIP3 H249017 4.546 4.525 2.957 -2.5918 -0.5004 0.5396 +31209TIP3 OH249018 3.822 6.072 0.062 -0.2370 0.6287 0.0700 +31209TIP3 H149019 3.770 6.080 0.142 0.8670 2.0592 0.6796 +31209TIP3 H249020 3.789 6.141 0.004 -0.4214 0.1762 -0.3758 +31210TIP3 OH249021 1.376 5.750 0.993 0.0005 -0.1344 0.0574 +31210TIP3 H149022 1.411 5.713 1.074 1.1518 1.1986 0.2245 +31210TIP3 H249023 1.316 5.819 1.023 1.8569 1.6553 -0.1415 +31211TIP3 OH249024 4.888 5.418 2.806 0.1778 0.2165 -0.1575 +31211TIP3 H149025 4.945 5.364 2.861 1.0351 0.8835 -0.3530 +31211TIP3 H249026 4.818 5.446 2.864 0.9211 0.6772 0.5494 +31212TIP3 OH249027 9.223 6.579 23.280 0.3910 -0.6482 -0.4692 +31212TIP3 H149028 9.302 6.588 23.226 -0.7215 -0.3941 -2.1443 +31212TIP3 H249029 9.160 6.638 23.240 -1.3262 -2.3946 -0.5023 +31213TIP3 OH249030 5.235 10.071 2.352 -0.1608 -0.1520 0.2657 +31213TIP3 H149031 5.328 10.053 2.340 -0.2479 -0.3874 -0.0627 +31213TIP3 H249032 5.207 10.111 2.269 0.2235 2.3207 1.2520 +31214TIP3 OH249033 11.105 10.723 22.143 0.4054 1.0091 -0.7898 +31214TIP3 H149034 11.149 10.678 22.216 -0.6925 -0.2516 -0.8703 +31214TIP3 H249035 11.145 10.686 22.064 0.2155 0.9126 -0.8428 +31215TIP3 OH249036 3.502 3.202 22.908 0.5966 -0.0547 -0.0628 +31215TIP3 H149037 3.506 3.288 22.948 0.2660 0.0330 -0.2096 +31215TIP3 H249038 3.488 3.141 22.981 -2.9221 0.3617 -0.2274 +31216TIP3 OH249039 11.619 3.319 2.362 1.2362 0.3072 -0.1450 +31216TIP3 H149040 11.572 3.303 2.281 2.4065 3.4048 -1.6031 +31216TIP3 H249041 11.599 3.410 2.384 2.4599 0.1419 2.0063 +31217TIP3 OH249042 8.720 0.089 0.823 0.3655 0.5372 0.5691 +31217TIP3 H149043 8.758 0.062 0.906 -0.8154 -0.5138 0.8049 +31217TIP3 H249044 8.791 0.081 0.759 0.8541 -0.2296 1.1998 +31218TIP3 OH249045 11.122 4.389 19.664 0.3115 -0.1423 0.2958 +31218TIP3 H149046 11.039 4.405 19.710 0.3781 0.3634 0.2511 +31218TIP3 H249047 11.116 4.299 19.634 -1.1127 0.5093 -1.5360 +31219TIP3 OH249048 0.344 8.313 1.441 -0.3478 0.0669 -0.0199 +31219TIP3 H149049 0.323 8.227 1.476 -0.5412 0.3217 0.4998 +31219TIP3 H249050 0.348 8.300 1.346 -0.1633 -0.5550 0.0727 +31220TIP3 OH249051 1.355 5.956 21.178 -0.0089 0.1808 -0.0724 +31220TIP3 H149052 1.268 5.950 21.140 0.7033 -1.4817 -1.6456 +31220TIP3 H249053 1.357 5.888 21.245 0.4332 -0.7236 -0.9582 +31221TIP3 OH249054 3.315 11.135 0.045 -0.1794 -0.2804 0.0757 +31221TIP3 H149055 3.224 11.159 0.030 0.0211 -0.5108 -1.6802 +31221TIP3 H249056 3.314 11.039 0.052 0.1314 -0.4843 -1.9750 +31222TIP3 OH249057 1.705 3.120 2.172 -0.0199 0.4469 0.5075 +31222TIP3 H149058 1.693 3.215 2.165 -1.0165 0.2247 -1.2404 +31222TIP3 H249059 1.787 3.103 2.126 -0.7806 0.2758 -0.8234 +31223TIP3 OH249060 9.738 1.172 1.808 0.0693 0.1736 0.6997 +31223TIP3 H149061 9.770 1.211 1.889 -0.8554 -1.4162 1.9000 +31223TIP3 H249062 9.645 1.155 1.825 -0.6368 1.5171 -1.4112 +31224TIP3 OH249063 5.522 7.653 3.424 -0.4182 0.8189 -0.5318 +31224TIP3 H149064 5.446 7.691 3.381 -1.1639 0.2004 0.2110 +31224TIP3 H249065 5.526 7.697 3.509 -1.6007 -1.0171 0.5638 +31225TIP3 OH249066 1.167 6.407 0.966 0.4108 -0.0191 0.1727 +31225TIP3 H149067 1.081 6.451 0.963 0.4142 -0.0092 -2.0588 +31225TIP3 H249068 1.228 6.477 0.987 0.1912 0.7205 -1.4506 +31226TIP3 OH249069 9.397 0.651 23.321 0.2582 -0.2431 -0.8544 +31226TIP3 H149070 9.443 0.626 23.401 0.5792 -0.9878 -1.2598 +31226TIP3 H249071 9.325 0.588 23.314 1.5564 -1.6536 -2.3239 +31227TIP3 OH249072 11.657 0.588 2.365 0.1145 1.0215 0.0803 +31227TIP3 H149073 11.720 0.547 2.307 0.9119 -1.0608 2.2329 +31227TIP3 H249074 11.572 0.578 2.321 0.6936 -0.3961 -0.7598 +31228TIP3 OH249075 3.275 10.896 19.512 0.4220 0.0411 0.4265 +31228TIP3 H149076 3.308 10.983 19.487 3.4470 -1.2289 -0.3997 +31228TIP3 H249077 3.303 10.885 19.603 2.6283 -1.1006 -0.3215 +31229TIP3 OH249078 6.230 11.176 2.096 -0.1622 0.4824 0.0443 +31229TIP3 H149079 6.173 11.153 2.023 -0.0749 0.9832 -0.1854 +31229TIP3 H249080 6.236 11.271 2.093 -0.3815 0.5325 0.8752 +31230TIP3 OH249081 6.956 6.494 1.664 0.4858 0.1672 0.2317 +31230TIP3 H149082 6.933 6.582 1.692 -1.4453 0.3603 -1.6686 +31230TIP3 H249083 7.051 6.496 1.653 0.5387 1.8239 0.7420 +31231TIP3 OH249084 2.184 1.280 20.800 0.9496 0.2388 -0.1071 +31231TIP3 H149085 2.158 1.327 20.879 2.4959 -1.2989 1.4084 +31231TIP3 H249086 2.225 1.346 20.745 0.5380 1.2022 0.7063 +31232TIP3 OH249087 9.280 10.137 19.532 0.7091 -0.1423 -0.0941 +31232TIP3 H149088 9.281 10.049 19.493 -0.3865 -1.0432 1.7663 +31232TIP3 H249089 9.337 10.130 19.609 0.0553 0.5601 0.4743 +31233TIP3 OH249090 6.400 2.177 3.805 0.1445 -0.7782 -0.3545 +31233TIP3 H149091 6.489 2.206 3.784 -0.0805 0.1766 -0.0472 +31233TIP3 H249092 6.409 2.136 3.891 -0.0091 1.0995 0.6286 +31234TIP3 OH249093 8.379 8.662 21.957 -0.2620 -0.0946 -0.1665 +31234TIP3 H149094 8.434 8.739 21.969 -0.3014 -0.0942 0.0060 +31234TIP3 H249095 8.398 8.606 22.031 -0.7760 0.0746 0.1008 +31235TIP3 OH249096 1.596 5.190 2.572 -0.2606 -0.6130 0.0343 +31235TIP3 H149097 1.521 5.154 2.525 0.1042 0.0615 -1.0813 +31235TIP3 H249098 1.578 5.284 2.580 -0.4580 -0.7451 1.5350 +31236TIP3 OH249099 10.868 2.543 23.012 0.0117 0.5788 -0.0038 +31236TIP3 H149100 10.856 2.637 23.001 0.1612 0.6245 0.2153 +31236TIP3 H249101 10.926 2.535 23.087 -0.6669 0.2860 0.4997 +31237TIP3 OH249102 1.411 5.010 21.562 -0.1047 -1.0582 -0.5271 +31237TIP3 H149103 1.404 5.013 21.467 1.4970 -1.1217 -0.6859 +31237TIP3 H249104 1.355 5.080 21.594 -2.1336 -2.2015 -1.3888 +31238TIP3 OH249105 9.345 7.978 22.595 -0.2028 0.1429 0.1322 +31238TIP3 H149106 9.288 7.996 22.669 0.6886 -3.1816 1.7813 +31238TIP3 H249107 9.431 8.009 22.623 -0.3262 1.3675 -0.7123 +31239TIP3 OH249108 4.979 2.732 2.670 -0.0310 -0.1500 0.5303 +31239TIP3 H149109 4.980 2.725 2.765 -0.0249 0.6858 0.5929 +31239TIP3 H249110 5.037 2.662 2.641 -1.2793 -1.4741 1.0590 +31240TIP3 OH249111 9.537 2.345 23.093 0.6804 0.0919 0.4541 +31240TIP3 H149112 9.509 2.403 23.022 0.5307 -0.6808 -0.1271 +31240TIP3 H249113 9.606 2.394 23.138 0.8002 0.5818 -0.2478 +31241TIP3 OH249114 2.170 10.528 21.806 -0.1957 0.7490 -0.5446 +31241TIP3 H149115 2.213 10.447 21.778 0.2843 1.0141 -0.6001 +31241TIP3 H249116 2.225 10.598 21.768 0.2589 1.1102 0.7358 +31242TIP3 OH249117 1.725 4.142 21.945 0.1144 -0.0529 0.1144 +31242TIP3 H149118 1.717 4.210 22.012 0.7123 -0.3894 0.5399 +31242TIP3 H249119 1.640 4.098 21.945 0.0909 -0.0106 0.6085 +31243TIP3 OH249120 1.579 7.962 20.520 -0.1136 -0.4764 -0.3900 +31243TIP3 H149121 1.521 7.901 20.476 -0.3598 -0.8188 0.3838 +31243TIP3 H249122 1.620 7.911 20.590 1.3439 -0.3126 -1.0969 +31244TIP3 OH249123 7.367 0.194 2.813 0.5187 -0.3518 -0.8121 +31244TIP3 H149124 7.370 0.287 2.789 -0.0297 -0.5182 -1.5851 +31244TIP3 H249125 7.294 0.159 2.762 -1.1490 -0.6130 1.5578 +31245TIP3 OH249126 2.867 8.961 0.204 -0.3087 -0.0895 0.3776 +31245TIP3 H149127 2.908 8.901 0.141 1.2366 2.2270 -0.9828 +31245TIP3 H249128 2.939 8.990 0.260 -1.1015 0.1989 1.2728 +31246TIP3 OH249129 7.203 9.747 22.294 -0.4070 -0.4006 0.2951 +31246TIP3 H149130 7.199 9.840 22.317 -1.6866 -0.4233 0.2255 +31246TIP3 H249131 7.116 9.713 22.315 0.2331 -1.7445 0.9593 +31247TIP3 OH249132 9.514 7.973 21.878 -0.3054 0.1714 -0.1450 +31247TIP3 H149133 9.601 8.005 21.902 -0.2138 1.2674 -1.8136 +31247TIP3 H249134 9.496 8.012 21.792 -2.8056 0.6337 0.5123 +31248TIP3 OH249135 4.013 8.309 1.388 0.0365 -0.0234 0.1608 +31248TIP3 H149136 4.056 8.224 1.373 1.5193 0.7956 -0.5056 +31248TIP3 H249137 3.945 8.314 1.321 0.3707 -0.4077 -0.2110 +31249TIP3 OH249138 6.551 3.833 1.898 -0.3514 0.0554 -0.1770 +31249TIP3 H149139 6.536 3.889 1.822 -0.5818 -1.3648 -1.2204 +31249TIP3 H249140 6.643 3.847 1.920 -0.1784 0.2313 -0.9610 +31250TIP3 OH249141 5.896 1.147 2.280 0.4055 -0.0778 0.2959 +31250TIP3 H149142 5.916 1.135 2.188 0.3248 -1.7874 0.4716 +31250TIP3 H249143 5.808 1.185 2.281 -1.5317 -4.0639 -0.3663 +31251TIP3 OH249144 10.994 8.490 0.496 -0.7813 -0.1241 -0.3470 +31251TIP3 H149145 11.056 8.450 0.435 0.3821 1.0217 0.0358 +31251TIP3 H249146 11.038 8.570 0.525 -2.3092 0.5436 0.2042 +31252TIP3 OH249147 4.844 6.379 4.680 0.2301 0.2735 -0.0616 +31252TIP3 H149148 4.754 6.411 4.677 0.0125 0.0606 2.4153 +31252TIP3 H249149 4.851 6.322 4.603 -1.4259 1.0476 -0.8378 +31253TIP3 OH249150 8.004 3.588 22.308 0.0346 0.0815 0.5728 +31253TIP3 H149151 8.065 3.660 22.324 0.8916 0.1172 -2.3765 +31253TIP3 H249152 8.034 3.519 22.367 1.9154 0.6645 0.3667 +31254TIP3 OH249153 1.358 8.653 1.559 -0.1686 0.2610 0.6960 +31254TIP3 H149154 1.288 8.716 1.541 0.1826 0.1518 -1.2476 +31254TIP3 H249155 1.437 8.707 1.567 -0.1213 0.2073 0.5992 +31255TIP3 OH249156 1.259 3.057 0.836 0.3580 0.4378 0.2045 +31255TIP3 H149157 1.243 3.060 0.931 -0.1366 -0.0492 0.1424 +31255TIP3 H249158 1.235 3.144 0.805 -2.1921 -0.2215 0.1331 +31256TIP3 OH249159 7.376 8.824 20.849 -0.1434 -0.1960 -0.0368 +31256TIP3 H149160 7.301 8.867 20.808 -0.7130 -0.5943 0.5729 +31256TIP3 H249161 7.424 8.895 20.891 1.0145 0.3850 -2.1761 +31257TIP3 OH249162 6.363 2.699 22.348 0.0648 -0.8792 0.3905 +31257TIP3 H149163 6.362 2.748 22.431 -1.2382 -0.4480 0.1402 +31257TIP3 H249164 6.272 2.673 22.335 -0.0149 0.2331 -1.5998 +31258TIP3 OH249165 11.558 6.088 23.461 -0.3590 -0.2342 -0.2135 +31258TIP3 H149166 11.463 6.076 23.452 -0.7730 1.4355 1.3555 +31258TIP3 H249167 11.570 6.183 23.459 1.3009 -0.4261 -0.3709 +31259TIP3 OH249168 3.954 8.761 3.146 0.0640 0.3839 0.1845 +31259TIP3 H149169 3.968 8.681 3.198 -2.4939 -0.0171 0.4009 +31259TIP3 H249170 3.922 8.825 3.209 2.3451 1.7529 0.0576 +31260TIP3 OH249171 9.394 4.049 22.110 0.2789 -0.1926 0.0100 +31260TIP3 H149172 9.441 4.068 22.028 2.2111 -1.0720 0.8528 +31260TIP3 H249173 9.457 4.000 22.162 -0.5246 1.2312 2.4584 +31261TIP3 OH249174 9.366 0.317 23.021 0.0655 -0.2985 -0.5646 +31261TIP3 H149175 9.363 0.406 22.986 1.1375 -0.4184 -1.0032 +31261TIP3 H249176 9.459 0.298 23.030 -0.0394 -2.1705 -2.5915 +31262TIP3 OH249177 3.413 10.938 3.493 0.1362 -0.3092 0.3238 +31262TIP3 H149178 3.433 10.933 3.400 0.4432 -0.3802 0.3916 +31262TIP3 H249179 3.329 10.894 3.503 -1.0352 1.6571 -0.2629 +31263TIP3 OH249180 7.811 5.225 0.712 -0.4207 0.3501 -0.5242 +31263TIP3 H149181 7.739 5.238 0.773 -0.7068 -0.1187 -0.7555 +31263TIP3 H249182 7.878 5.180 0.763 -1.7571 -2.7294 -1.2120 +31264TIP3 OH249183 1.385 5.690 0.239 0.0312 0.1100 -0.2748 +31264TIP3 H149184 1.476 5.694 0.270 -0.2632 0.6581 0.5699 +31264TIP3 H249185 1.354 5.604 0.268 -0.6124 1.0808 2.1342 +31265TIP3 OH249186 1.025 6.993 0.273 -0.6819 0.1563 -0.6436 +31265TIP3 H149187 0.939 6.956 0.254 -1.0394 0.2509 0.6746 +31265TIP3 H249188 1.084 6.917 0.277 -0.6038 0.1323 -1.9784 +31266TIP3 OH249189 7.214 3.171 0.651 -0.1950 0.1633 0.4124 +31266TIP3 H149190 7.238 3.104 0.715 0.6386 -1.4005 -1.4299 +31266TIP3 H249191 7.230 3.130 0.566 -5.5215 0.4270 -1.0883 +31267TIP3 OH249192 0.142 1.909 23.502 -0.3163 0.1624 -0.5241 +31267TIP3 H149193 0.150 1.994 23.458 -1.2729 0.9891 0.8446 +31267TIP3 H249194 0.049 1.888 23.496 -0.8658 1.2339 2.6661 +31268TIP3 OH249195 1.678 11.671 1.061 -0.3077 0.5386 -0.5151 +31268TIP3 H149196 1.661 11.643 0.971 -0.7106 0.0627 -0.2963 +31268TIP3 H249197 1.600 11.720 1.086 -0.2584 0.5505 -0.3803 +31269TIP3 OH249198 2.917 8.823 3.588 -0.3195 -0.0701 -0.0426 +31269TIP3 H149199 2.968 8.747 3.559 -0.2948 0.1026 -0.4546 +31269TIP3 H249200 2.983 8.882 3.626 -0.0552 0.5833 -1.4560 +31270TIP3 OH249201 2.073 4.649 1.669 0.0158 0.7946 -0.1900 +31270TIP3 H149202 2.152 4.692 1.701 0.5906 -0.6953 0.4639 +31270TIP3 H249203 2.049 4.588 1.739 -1.8833 1.3840 -0.2484 +31271TIP3 OH249204 10.381 1.965 22.425 0.1203 -0.0667 -0.0298 +31271TIP3 H149205 10.351 2.036 22.482 0.5998 2.0198 -2.2380 +31271TIP3 H249206 10.325 1.971 22.348 0.4524 -1.8704 -0.4720 +31272TIP3 OH249207 2.225 0.227 1.361 0.0898 -0.5500 -0.0997 +31272TIP3 H149208 2.267 0.290 1.303 0.0126 -1.0849 -0.7368 +31272TIP3 H249209 2.261 0.248 1.448 0.3130 0.1526 -0.3541 +31273TIP3 OH249210 9.213 11.132 22.929 -0.1349 -0.3912 -0.6816 +31273TIP3 H149211 9.237 11.068 22.997 -0.3725 -0.4261 -0.6302 +31273TIP3 H249212 9.297 11.164 22.896 -0.0147 -0.5956 -0.5807 +31274TIP3 OH249213 4.512 5.150 21.185 0.2630 0.0279 0.7249 +31274TIP3 H149214 4.496 5.167 21.278 -0.9399 -0.0039 0.5410 +31274TIP3 H249215 4.555 5.065 21.184 -1.1973 -0.7499 1.1835 +31275TIP3 OH249216 1.558 10.904 1.366 -0.2654 0.2325 0.3999 +31275TIP3 H149217 1.472 10.944 1.351 -0.1436 0.9651 1.5009 +31275TIP3 H249218 1.585 10.938 1.451 1.2898 0.3277 -0.1018 +31276TIP3 OH249219 9.343 2.820 22.180 -0.3971 0.2771 -0.5438 +31276TIP3 H149220 9.421 2.861 22.216 1.5565 -1.0873 -2.8869 +31276TIP3 H249221 9.284 2.893 22.162 0.5915 1.4254 0.6948 +31277TIP3 OH249222 1.581 2.600 1.132 -0.4169 -0.2035 -0.5627 +31277TIP3 H149223 1.491 2.632 1.125 -0.3608 0.1589 0.3104 +31277TIP3 H249224 1.634 2.678 1.143 0.0564 -0.3886 -1.4120 +31278TIP3 OH249225 4.241 5.104 20.631 0.2356 -0.1643 -0.3312 +31278TIP3 H149226 4.161 5.093 20.580 -1.1238 -1.9632 1.9835 +31278TIP3 H249227 4.268 5.014 20.652 1.4039 0.4805 1.0808 +31279TIP3 OH249228 6.439 6.617 2.057 0.3961 -0.1885 0.5147 +31279TIP3 H149229 6.501 6.562 2.106 0.7591 1.0884 1.5369 +31279TIP3 H249230 6.462 6.707 2.082 -0.9835 0.3747 -0.1734 +31280TIP3 OH249231 2.987 10.443 21.270 0.2060 -0.9518 0.4662 +31280TIP3 H149232 3.002 10.419 21.179 -1.3627 -0.9191 0.1764 +31280TIP3 H249233 3.062 10.498 21.293 1.1337 -1.7767 -0.4763 +31281TIP3 OH249234 5.517 6.762 23.439 0.5143 0.0434 -0.4675 +31281TIP3 H149235 5.438 6.711 23.427 0.0829 0.1241 1.6175 +31281TIP3 H249236 5.486 6.851 23.458 1.1781 0.5146 -1.4853 +31282TIP3 OH249237 6.358 10.262 23.083 -0.2622 -0.4435 -0.0075 +31282TIP3 H149238 6.441 10.232 23.120 -0.4642 -1.1801 -0.1264 +31282TIP3 H249239 6.295 10.194 23.108 -0.8319 0.1130 0.0946 +31283TIP3 OH249240 5.674 3.013 0.826 0.3781 -0.0642 0.0859 +31283TIP3 H149241 5.699 3.096 0.787 -0.1488 -0.2624 -0.6965 +31283TIP3 H249242 5.613 2.974 0.763 -0.9974 -0.1195 1.3933 +31284TIP3 OH249243 5.304 3.509 0.768 -0.1529 0.2879 -0.3312 +31284TIP3 H149244 5.366 3.443 0.797 0.7327 1.5105 0.6578 +31284TIP3 H249245 5.301 3.498 0.673 1.7570 0.3229 -0.4369 +31285TIP3 OH249246 3.843 8.782 21.587 0.4783 0.1258 0.0807 +31285TIP3 H149247 3.872 8.789 21.678 -0.7830 0.6437 0.4687 +31285TIP3 H249248 3.921 8.758 21.538 1.2666 0.2595 1.2465 +31286TIP3 OH249249 3.395 0.814 22.199 0.3604 0.1740 0.3641 +31286TIP3 H149250 3.396 0.722 22.227 0.4781 0.1329 0.2265 +31286TIP3 H249251 3.369 0.811 22.107 -0.4304 0.3393 0.5753 +31287TIP3 OH249252 3.507 8.438 23.413 0.2160 -0.2447 -0.1032 +31287TIP3 H149253 3.556 8.479 23.342 1.8633 -0.4262 0.8683 +31287TIP3 H249254 3.519 8.497 23.488 0.1620 -1.0134 0.5274 +31288TIP3 OH249255 8.397 2.482 3.262 0.3770 0.0099 -0.1941 +31288TIP3 H149256 8.370 2.472 3.171 -1.5512 -1.8891 0.4789 +31288TIP3 H249257 8.380 2.574 3.282 -0.4535 0.1430 -1.3971 +31289TIP3 OH249258 9.522 8.211 21.375 0.4405 -0.4211 0.0436 +31289TIP3 H149259 9.530 8.116 21.363 0.0654 -0.2313 -2.0001 +31289TIP3 H249260 9.442 8.222 21.426 0.6010 -1.2053 0.4791 +31290TIP3 OH249261 11.567 6.571 2.846 0.7506 0.1173 0.4381 +31290TIP3 H149262 11.611 6.507 2.791 2.0206 0.5249 0.9431 +31290TIP3 H249263 11.624 6.581 2.922 -0.7892 -0.1731 1.6784 +31291TIP3 OH249264 2.679 6.740 20.152 -0.3994 0.3263 -0.5126 +31291TIP3 H149265 2.722 6.687 20.085 -0.2015 0.2577 -0.3296 +31291TIP3 H249266 2.744 6.750 20.221 -1.7944 -2.8269 1.4824 +31292TIP3 OH249267 6.651 10.994 1.769 0.4047 -0.2722 -0.2306 +31292TIP3 H149268 6.575 11.042 1.802 -0.7470 -2.1260 -0.0475 +31292TIP3 H249269 6.679 11.043 1.692 -0.7578 0.6484 -0.0920 +31293TIP3 OH249270 7.241 1.138 3.433 -0.0526 0.0667 0.0598 +31293TIP3 H149271 7.229 1.158 3.525 -0.5577 -1.6914 0.4048 +31293TIP3 H249272 7.198 1.210 3.387 -1.2595 0.1058 1.2048 +31294TIP3 OH249273 11.063 5.257 1.777 0.0964 -0.1338 -0.0528 +31294TIP3 H149274 11.060 5.246 1.682 0.5689 -3.0218 0.1834 +31294TIP3 H249275 10.973 5.241 1.806 0.3852 -1.6010 0.1238 +31295TIP3 OH249276 6.602 10.202 21.245 0.2314 -0.2697 0.0832 +31295TIP3 H149277 6.688 10.191 21.285 -0.7982 -1.0302 2.2355 +31295TIP3 H249278 6.617 10.187 21.151 2.2420 -1.4562 0.5411 +31296TIP3 OH249279 7.063 7.029 2.725 -0.0809 0.1589 -0.4138 +31296TIP3 H149280 7.143 7.077 2.746 -1.4096 1.6855 1.6077 +31296TIP3 H249281 7.088 6.936 2.733 1.2362 0.6053 1.3518 +31297TIP3 OH249282 3.259 9.861 1.778 -0.5181 -0.1667 0.9267 +31297TIP3 H149283 3.226 9.871 1.689 -0.0820 -1.7858 0.5478 +31297TIP3 H249284 3.329 9.797 1.771 1.8706 2.1363 1.9247 +31298TIP3 OH249285 4.404 1.231 21.540 -0.4016 0.0593 -0.7369 +31298TIP3 H149286 4.464 1.255 21.611 -2.1484 -0.5315 1.0029 +31298TIP3 H249287 4.338 1.300 21.539 -2.5976 -1.8695 0.9120 +31299TIP3 OH249288 8.096 8.860 22.434 -0.1247 -0.2173 0.1140 +31299TIP3 H149289 8.023 8.797 22.431 -0.8814 0.2890 3.6174 +31299TIP3 H249290 8.124 8.868 22.343 -3.9748 -0.9735 -1.3460 +31300TIP3 OH249291 3.798 10.367 0.009 0.6730 -0.1165 -0.2520 +31300TIP3 H149292 3.794 10.273 -0.007 -2.0146 -0.1646 0.1806 +31300TIP3 H249293 3.831 10.375 0.099 1.1619 -0.6221 -0.3856 +31301TIP3 OH249294 1.080 1.034 20.509 0.0048 0.1544 0.2563 +31301TIP3 H149295 1.112 1.096 20.444 -3.4861 2.1342 0.1600 +31301TIP3 H249296 1.109 1.070 20.593 0.4495 0.2921 0.0441 +31302TIP3 OH249297 7.903 6.229 1.808 -0.1683 0.3651 0.2046 +31302TIP3 H149298 7.841 6.287 1.764 0.2606 1.3372 0.8662 +31302TIP3 H249299 7.865 6.216 1.895 -0.0611 -0.0309 0.1932 +31303TIP3 OH249300 7.013 2.375 2.769 -0.4732 -0.0498 -0.1080 +31303TIP3 H149301 6.952 2.448 2.779 1.1148 1.2895 0.3171 +31303TIP3 H249302 7.093 2.405 2.812 0.3744 -1.8905 -0.3017 +31304TIP3 OH249303 3.157 8.369 2.809 -0.5238 -0.2092 -0.0962 +31304TIP3 H149304 3.137 8.438 2.872 -1.5293 -0.4160 -0.1625 +31304TIP3 H249305 3.071 8.339 2.779 -0.0666 -0.3421 -1.3267 +31305TIP3 OH249306 9.306 8.865 20.975 -0.2899 -0.3312 -0.1549 +31305TIP3 H149307 9.333 8.776 20.997 2.2364 0.2854 -0.3997 +31305TIP3 H249308 9.370 8.894 20.910 -2.2861 0.9737 -1.6628 +31306TIP3 OH249309 9.657 11.623 23.092 0.3166 -0.0872 0.4110 +31306TIP3 H149310 9.649 11.544 23.038 1.5116 -0.8294 1.2772 +31306TIP3 H249311 9.641 11.695 23.030 0.5238 -0.9526 -0.6919 +31307TIP3 OH249312 10.645 3.985 2.684 0.2481 -0.0005 -0.5338 +31307TIP3 H149313 10.658 4.051 2.616 -0.5455 1.3168 0.5352 +31307TIP3 H249314 10.603 3.911 2.639 -1.3920 1.3197 -1.2844 +31308TIP3 OH249315 10.004 8.727 2.103 -0.2464 -0.4084 0.2356 +31308TIP3 H149316 9.938 8.659 2.112 -1.9565 1.3089 1.7688 +31308TIP3 H249317 9.982 8.771 2.020 1.4882 -2.2410 -1.2869 +31309TIP3 OH249318 11.059 3.942 21.870 -0.0608 0.0439 -0.1578 +31309TIP3 H149319 11.142 3.952 21.822 0.6266 -0.8888 0.7773 +31309TIP3 H249320 11.079 3.877 21.938 -1.8996 -1.1394 -0.6778 +31310TIP3 OH249321 7.428 10.738 1.679 0.2414 0.1962 0.6628 +31310TIP3 H149322 7.438 10.662 1.623 0.8297 0.2392 0.7053 +31310TIP3 H249323 7.415 10.702 1.767 0.5440 0.1410 0.6865 +31311TIP3 OH249324 5.598 7.827 23.526 -0.7203 0.5595 0.0829 +31311TIP3 H149325 5.585 7.906 23.472 -0.3266 -0.1304 -1.0594 +31311TIP3 H249326 5.648 7.768 23.470 -2.2381 -1.0728 0.3549 +31312TIP3 OH249327 8.369 2.186 21.167 -1.2232 -0.4138 0.3683 +31312TIP3 H149328 8.419 2.217 21.243 -2.0765 2.5078 -0.1046 +31312TIP3 H249329 8.291 2.241 21.166 -1.5094 -0.7103 -2.2939 +31313TIP3 OH249330 11.073 7.331 23.515 -0.4242 -0.1265 0.2802 +31313TIP3 H149331 11.141 7.349 23.451 1.3818 -0.1692 2.0830 +31313TIP3 H249332 11.079 7.236 23.531 0.7835 0.2149 2.1689 +31314TIP3 OH249333 9.984 8.870 21.436 0.0234 0.5081 0.5848 +31314TIP3 H149334 10.012 8.866 21.344 0.2080 -0.7325 0.6710 +31314TIP3 H249335 10.064 8.887 21.485 0.3400 -1.0205 0.6674 +31315TIP3 OH249336 8.118 1.694 20.673 -0.1442 -0.6177 -0.7382 +31315TIP3 H149337 8.082 1.681 20.585 -1.4705 -1.7431 -0.0596 +31315TIP3 H249338 8.053 1.748 20.718 -0.0538 -1.0341 -0.0917 +31316TIP3 OH249339 8.272 8.172 3.918 0.0859 -0.3424 0.1309 +31316TIP3 H149340 8.304 8.262 3.908 1.3446 -0.7838 0.0062 +31316TIP3 H249341 8.180 8.182 3.942 0.1922 0.9787 0.0721 +31317TIP3 OH249342 7.683 1.725 4.113 0.2343 0.5316 0.2505 +31317TIP3 H149343 7.662 1.810 4.151 -0.7398 -1.0066 3.4485 +31317TIP3 H249344 7.684 1.665 4.187 0.1463 -2.4129 -1.9726 +31318TIP3 OH249345 1.765 2.379 22.322 0.2570 0.1106 0.5937 +31318TIP3 H149346 1.768 2.464 22.278 -0.1427 -0.5734 -0.8428 +31318TIP3 H249347 1.697 2.389 22.389 0.6956 1.1115 0.9056 +31319TIP3 OH249348 1.985 5.387 21.988 -0.5313 0.0308 0.1159 +31319TIP3 H149349 1.967 5.400 21.895 0.9515 1.0324 -0.0664 +31319TIP3 H249350 2.068 5.432 22.003 -1.6002 1.4598 2.3319 +31320TIP3 OH249351 11.551 4.636 1.993 -0.1017 0.2625 0.1805 +31320TIP3 H149352 11.589 4.697 1.930 -2.2084 -0.1023 -1.5569 +31320TIP3 H249353 11.469 4.676 2.020 -0.2986 -0.6438 1.0021 +31321TIP3 OH249354 9.837 3.168 0.391 0.5953 -0.4248 0.5253 +31321TIP3 H149355 9.807 3.189 0.480 -0.3739 -1.3695 0.4384 +31321TIP3 H249356 9.931 3.151 0.401 0.2500 -1.9414 1.6622 +31322TIP3 OH249357 4.877 7.982 2.496 0.2436 0.2416 -0.3103 +31322TIP3 H149358 4.887 7.889 2.475 -0.9533 0.3135 -1.3048 +31322TIP3 H249359 4.783 7.997 2.499 0.4087 1.5239 -0.6551 +31323TIP3 OH249360 5.457 5.679 6.618 -0.1132 -0.2391 0.7350 +31323TIP3 H149361 5.544 5.689 6.657 0.4108 -2.2831 0.2196 +31323TIP3 H249362 5.425 5.596 6.653 -0.8893 -0.6352 -0.8303 +31324TIP3 OH249363 7.800 4.635 20.457 0.0113 0.2083 -0.0389 +31324TIP3 H149364 7.890 4.604 20.457 0.1216 0.2552 -2.9929 +31324TIP3 H249365 7.806 4.730 20.462 0.0694 0.1773 0.5481 +31325TIP3 OH249366 5.043 4.355 21.713 0.1279 0.0945 0.4402 +31325TIP3 H149367 5.092 4.435 21.694 0.3233 -0.1970 -0.3324 +31325TIP3 H249368 4.985 4.344 21.637 0.2964 -0.6369 0.4060 +31326TIP3 OH249369 4.880 3.776 20.797 -0.1487 0.0031 -0.3118 +31326TIP3 H149370 4.892 3.682 20.805 1.1331 0.1599 -0.1561 +31326TIP3 H249371 4.823 3.800 20.871 -0.0281 -0.5685 -0.0307 +31327TIP3 OH249372 1.552 0.751 1.728 0.3262 -0.6183 0.5969 +31327TIP3 H149373 1.498 0.760 1.650 0.8072 0.6585 0.3776 +31327TIP3 H249374 1.564 0.657 1.739 1.0798 -0.8101 -1.4620 +31328TIP3 OH249375 11.288 8.680 0.239 -0.3148 0.1433 -0.3330 +31328TIP3 H149376 11.311 8.743 0.306 -0.5908 -0.1259 0.0212 +31328TIP3 H249377 11.257 8.603 0.287 -0.3015 -0.1377 -0.7607 +31329TIP3 OH249378 1.589 4.091 19.729 -0.3961 -0.5545 0.2576 +31329TIP3 H149379 1.536 4.052 19.659 -1.3835 0.2805 0.5148 +31329TIP3 H249380 1.571 4.184 19.723 0.1195 -0.3884 1.1387 +31330TIP3 OH249381 1.267 6.038 0.546 0.2545 -0.2691 0.5498 +31330TIP3 H149382 1.324 6.070 0.616 1.6156 0.0504 -0.6568 +31330TIP3 H249383 1.278 5.943 0.548 1.5259 -0.1603 -0.2048 +31331TIP3 OH249384 4.999 4.722 19.991 -0.6486 0.4034 -0.0294 +31331TIP3 H149385 5.007 4.630 19.966 -0.7056 0.1151 0.9551 +31331TIP3 H249386 4.975 4.767 19.910 1.8401 -0.0442 -1.0987 +31332TIP3 OH249387 4.064 6.206 20.989 -0.1068 -0.6434 0.7855 +31332TIP3 H149388 4.070 6.273 20.922 -3.9425 -1.2054 -0.3845 +31332TIP3 H249389 4.030 6.251 21.066 -1.3254 -0.9477 0.4454 +31333TIP3 OH249390 6.432 10.004 3.959 -0.2271 0.3060 -0.8335 +31333TIP3 H149391 6.510 10.039 4.003 -0.3511 -0.1157 -0.2730 +31333TIP3 H249392 6.398 10.078 3.909 -0.8470 1.2097 0.8321 +31334TIP3 OH249393 4.426 9.980 1.904 -0.3727 0.4072 0.6677 +31334TIP3 H149394 4.451 9.999 1.813 2.2498 0.7237 1.3740 +31334TIP3 H249395 4.422 10.066 1.946 -0.8007 0.2099 1.0337 +31335TIP3 OH249396 7.342 6.394 2.536 0.0276 -0.5557 -0.1512 +31335TIP3 H149397 7.264 6.428 2.580 0.7915 0.4378 0.4636 +31335TIP3 H249398 7.413 6.451 2.565 0.8710 -1.0148 -1.2486 +31336TIP3 OH249399 0.888 5.529 0.273 -0.3053 0.4707 -0.1196 +31336TIP3 H149400 0.918 5.442 0.247 -1.4480 0.2607 -0.8245 +31336TIP3 H249401 0.793 5.525 0.264 -0.3685 1.8245 -0.2564 +31337TIP3 OH249402 0.050 10.942 22.728 0.2888 0.2639 -0.5375 +31337TIP3 H149403 0.106 10.964 22.803 -0.3216 0.2525 -0.0655 +31337TIP3 H249404 0.107 10.950 22.652 1.0958 -0.3773 -0.0113 +31338TIP3 OH249405 4.060 3.455 23.050 0.1208 0.0394 -0.4547 +31338TIP3 H149406 4.098 3.386 22.995 -1.0544 -1.3708 0.4405 +31338TIP3 H249407 3.993 3.411 23.102 -0.9545 1.9520 -0.1215 +31339TIP3 OH249408 1.943 6.546 1.118 -0.0747 0.3883 0.0476 +31339TIP3 H149409 1.895 6.510 1.043 -1.4083 2.3746 -0.1142 +31339TIP3 H249410 2.026 6.498 1.118 -1.0671 -1.4458 -1.1399 +31340TIP3 OH249411 9.047 2.651 23.303 0.1058 -0.2062 -0.2317 +31340TIP3 H149412 8.989 2.686 23.371 1.2269 -0.6006 0.9768 +31340TIP3 H249413 9.128 2.631 23.350 0.7531 -0.9188 -1.6202 +31341TIP3 OH249414 11.667 8.298 1.519 -0.0918 -0.2404 -0.6193 +31341TIP3 H149415 11.742 8.255 1.477 0.7705 -0.2917 0.8894 +31341TIP3 H249416 11.653 8.377 1.468 -0.2971 -1.2030 -2.1188 +31342TIP3 OH249417 3.551 7.892 21.130 -0.2509 0.2494 -0.1369 +31342TIP3 H149418 3.517 7.824 21.072 1.5570 -0.9280 0.1076 +31342TIP3 H249419 3.544 7.854 21.218 -0.2690 0.8383 0.1198 +31343TIP3 OH249420 10.164 8.466 20.303 -0.7915 -0.7281 0.4289 +31343TIP3 H149421 10.113 8.471 20.384 0.2966 1.7806 1.0823 +31343TIP3 H249422 10.115 8.518 20.240 -0.9822 -1.5949 -0.1570 +31344TIP3 OH249423 9.074 10.129 2.774 -0.5446 0.6828 0.6036 +31344TIP3 H149424 9.148 10.189 2.785 0.9848 -1.1415 0.7448 +31344TIP3 H249425 9.049 10.105 2.864 -1.6622 1.6405 0.5786 +31345TIP3 OH249426 0.967 3.935 1.627 -0.3980 -0.5916 0.5461 +31345TIP3 H149427 0.941 3.967 1.540 -0.8237 -0.9316 0.5478 +31345TIP3 H249428 1.060 3.960 1.634 -0.8831 1.2977 0.8531 +31346TIP3 OH249429 1.414 6.503 23.231 -0.4164 -0.4927 -0.0092 +31346TIP3 H149430 1.458 6.531 23.311 -0.8784 1.5932 -0.4263 +31346TIP3 H249431 1.484 6.490 23.167 -0.2409 0.5550 -0.0343 +31347TIP3 OH249432 4.022 4.405 23.125 -0.2738 -0.0479 0.0038 +31347TIP3 H149433 4.056 4.438 23.042 0.1653 0.6706 0.4587 +31347TIP3 H249434 3.976 4.480 23.163 -1.0359 -0.5582 0.1190 +31348TIP3 OH249435 3.123 2.273 22.849 -0.7432 -0.0616 -0.5406 +31348TIP3 H149436 3.162 2.358 22.826 -1.5543 0.4612 -0.0399 +31348TIP3 H249437 3.033 2.279 22.819 -1.1798 -0.2345 0.6890 +31349TIP3 OH249438 9.026 8.561 22.488 0.2868 0.3832 0.2783 +31349TIP3 H149439 9.107 8.512 22.476 -0.5698 -1.2321 0.7472 +31349TIP3 H249440 8.969 8.532 22.417 -0.5608 -0.0309 1.1010 +31350TIP3 OH249441 11.040 7.855 2.653 0.3406 -0.1215 -0.3208 +31350TIP3 H149442 10.947 7.835 2.648 0.1556 0.8919 -1.3314 +31350TIP3 H249443 11.084 7.770 2.645 -0.4803 -0.5714 -0.1316 +31351TIP3 OH249444 10.691 5.374 20.190 -0.1940 0.6217 0.3057 +31351TIP3 H149445 10.683 5.468 20.206 1.0934 0.5154 1.8345 +31351TIP3 H249446 10.608 5.350 20.148 -0.8672 2.2919 0.5925 +31352TIP3 OH249447 11.072 2.750 3.299 0.3026 0.5818 -0.0539 +31352TIP3 H149448 11.138 2.764 3.367 -0.8418 1.4812 0.9164 +31352TIP3 H249449 11.116 2.773 3.218 1.3992 0.4801 0.4943 +31353TIP3 OH249450 7.037 9.667 2.178 0.2600 0.3637 0.1178 +31353TIP3 H149451 7.076 9.618 2.250 1.8332 -0.2086 -1.0585 +31353TIP3 H249452 7.096 9.652 2.104 -1.7848 0.1605 -1.5721 +31354TIP3 OH249453 0.152 7.153 20.212 0.6323 0.0779 -0.1967 +31354TIP3 H149454 0.202 7.102 20.276 -1.2790 -0.9611 0.5745 +31354TIP3 H249455 0.072 7.101 20.198 -1.7831 3.1246 1.1323 +31355TIP3 OH249456 0.626 10.326 1.357 -0.0602 -0.1799 0.1361 +31355TIP3 H149457 0.703 10.308 1.303 -0.6157 -1.4727 -0.2620 +31355TIP3 H249458 0.563 10.366 1.298 0.1121 0.4157 0.3466 +31356TIP3 OH249459 5.926 1.070 21.126 0.9520 0.0974 -0.5901 +31356TIP3 H149460 5.897 1.079 21.035 1.5355 -1.8860 -1.0089 +31356TIP3 H249461 5.916 1.158 21.163 -0.0193 0.7695 -2.3447 +31357TIP3 OH249462 0.955 6.666 19.138 0.5327 -0.3841 0.6322 +31357TIP3 H149463 0.902 6.653 19.060 1.7818 -1.1634 -0.1117 +31357TIP3 H249464 0.941 6.758 19.161 -1.2427 -0.5998 0.5746 +31358TIP3 OH249465 11.198 6.907 3.065 0.4688 -0.1045 -0.6472 +31358TIP3 H149466 11.288 6.894 3.037 0.2167 0.1370 -1.6021 +31358TIP3 H249467 11.198 6.994 3.106 0.6143 0.0083 -0.8862 +31359TIP3 OH249468 8.408 10.851 2.550 -0.1597 0.3502 -0.4099 +31359TIP3 H149469 8.479 10.793 2.578 0.8431 2.0291 0.7794 +31359TIP3 H249470 8.449 10.911 2.487 -0.8984 0.4368 -0.8242 +31360TIP3 OH249471 9.375 4.157 1.956 -0.4104 -0.3468 0.6170 +31360TIP3 H149472 9.451 4.121 2.001 0.2192 -1.3815 -1.1632 +31360TIP3 H249473 9.301 4.105 1.987 0.2685 -2.2500 -0.7458 +31361TIP3 OH249474 9.728 4.406 21.669 -0.4307 -0.6786 0.0742 +31361TIP3 H149475 9.715 4.501 21.670 -1.2897 -0.6967 -2.4469 +31361TIP3 H249476 9.648 4.370 21.707 -0.1055 -0.4155 1.0334 +31362TIP3 OH249477 3.365 1.943 0.101 0.1046 -0.3429 0.4974 +31362TIP3 H149478 3.410 1.995 0.034 1.0660 0.7669 1.9351 +31362TIP3 H249479 3.273 1.947 0.076 0.4831 -0.3279 -0.9902 +31363TIP3 OH249480 1.884 1.457 0.113 -0.1499 0.0712 0.4153 +31363TIP3 H149481 1.789 1.449 0.126 -0.5924 0.5424 -2.0124 +31363TIP3 H249482 1.918 1.369 0.132 -1.1614 -0.2771 0.6954 +31364TIP3 OH249483 2.799 0.030 0.488 0.4508 -0.7308 0.5248 +31364TIP3 H149484 2.852 0.010 0.565 -0.0096 0.1718 1.0934 +31364TIP3 H249485 2.857 0.082 0.431 0.3688 -0.2502 0.8767 +31365TIP3 OH249486 6.240 4.912 20.062 -0.3722 0.5135 0.3990 +31365TIP3 H149487 6.180 4.844 20.092 0.3623 0.0231 0.7715 +31365TIP3 H249488 6.210 4.932 19.973 1.6577 -3.0219 -1.2934 +31366TIP3 OH249489 3.935 1.056 20.737 0.3190 -0.1439 -0.4342 +31366TIP3 H149490 3.931 1.035 20.644 -0.8597 -2.9974 0.1342 +31366TIP3 H249491 3.850 1.096 20.756 -0.3556 -1.6072 -0.2302 +31367TIP3 OH249492 11.495 8.962 20.073 -0.2446 0.0709 -0.2923 +31367TIP3 H149493 11.425 9.013 20.033 0.5752 2.0050 0.6192 +31367TIP3 H249494 11.455 8.923 20.151 -0.0393 2.3877 1.0729 +31368TIP3 OH249495 0.474 5.727 19.965 0.3210 -0.0048 0.0771 +31368TIP3 H149496 0.430 5.777 19.897 0.6690 -0.9494 -0.8639 +31368TIP3 H249497 0.563 5.761 19.967 1.1045 -1.7394 -1.8426 +31369TIP3 OH249498 0.738 6.145 21.165 -0.1939 -0.5550 0.2053 +31369TIP3 H149499 0.826 6.171 21.193 -0.7805 -0.5342 2.2055 +31369TIP3 H249500 0.744 6.050 21.152 0.4047 -0.3820 -0.9198 +31370TIP3 OH249501 4.967 0.928 2.233 0.3529 -0.2188 -0.0945 +31370TIP3 H149502 4.884 0.891 2.203 -0.4424 0.7694 0.7974 +31370TIP3 H249503 5.010 0.856 2.280 -0.5565 -0.4120 0.4712 +31371TIP3 OH249504 8.192 8.965 23.360 -0.1331 0.2684 0.1001 +31371TIP3 H149505 8.243 8.919 23.293 -0.9715 1.6406 -1.5655 +31371TIP3 H249506 8.206 9.058 23.341 -2.3220 0.6858 0.2966 +31372TIP3 OH249507 4.148 11.068 22.839 -0.6210 0.5225 0.4236 +31372TIP3 H149508 4.108 11.145 22.799 0.9503 1.2222 0.1506 +31372TIP3 H249509 4.073 11.016 22.870 -1.7787 1.2241 -1.0718 +31373TIP3 OH249510 4.482 11.012 2.325 -0.2597 0.1856 0.2420 +31373TIP3 H149511 4.397 11.041 2.360 -0.4949 0.5193 -0.5922 +31373TIP3 H249512 4.487 10.919 2.349 -1.8108 -0.4017 -1.4909 +31374TIP3 OH249513 1.719 7.322 1.869 0.3142 -0.3882 -0.1314 +31374TIP3 H149514 1.658 7.394 1.851 0.5583 -0.2279 -0.3318 +31374TIP3 H249515 1.711 7.265 1.792 0.1014 -0.5888 0.0399 +31375TIP3 OH249516 6.820 5.197 0.747 0.3307 0.4907 0.2416 +31375TIP3 H149517 6.908 5.230 0.732 0.3925 0.2874 0.1606 +31375TIP3 H249518 6.814 5.186 0.842 1.3320 -2.1089 0.0582 +31376TIP3 OH249519 7.535 1.321 0.724 -0.1022 -0.2820 0.2049 +31376TIP3 H149520 7.629 1.338 0.731 -0.2966 1.0312 -0.1320 +31376TIP3 H249521 7.497 1.406 0.702 -1.3915 -0.7572 0.5148 +31377TIP3 OH249522 10.085 2.914 0.549 -0.5881 -0.3155 -0.6177 +31377TIP3 H149523 10.085 2.989 0.609 0.0296 -0.9053 0.1538 +31377TIP3 H249524 9.993 2.893 0.536 -0.7539 -1.0545 1.3026 +31378TIP3 OH249525 1.738 9.067 23.315 0.3439 -0.3739 -0.0160 +31378TIP3 H149526 1.704 9.010 23.384 -0.1004 -1.8020 -1.3697 +31378TIP3 H249527 1.775 9.142 23.363 -0.2542 -1.1386 1.7435 +31379TIP3 OH249528 7.820 1.659 22.453 -0.2493 -0.5500 -0.0456 +31379TIP3 H149529 7.827 1.730 22.517 -1.4535 -2.3789 2.2747 +31379TIP3 H249530 7.892 1.674 22.392 -1.1510 3.2720 -0.3827 +31380TIP3 OH249531 6.999 1.178 21.637 0.4311 0.7083 0.8540 +31380TIP3 H149532 6.925 1.125 21.607 1.2574 1.7574 -3.8461 +31380TIP3 H249533 7.070 1.115 21.651 0.4645 0.1235 -1.4475 +31381TIP3 OH249534 0.724 5.115 2.513 -0.4764 0.0150 -0.0336 +31381TIP3 H149535 0.743 5.207 2.493 -0.6936 -0.0375 -0.4760 +31381TIP3 H249536 0.792 5.091 2.576 -1.9054 1.2074 2.1029 +31382TIP3 OH249537 6.053 10.176 3.373 0.1150 -0.0673 -0.2354 +31382TIP3 H149538 6.110 10.188 3.449 0.5653 1.5287 -0.7945 +31382TIP3 H249539 6.110 10.192 3.298 -1.1336 1.9592 -0.8044 +31383TIP3 OH249540 10.342 8.077 22.494 -0.5630 -0.2557 0.3056 +31383TIP3 H149541 10.404 8.119 22.434 -0.4296 -0.7464 0.0895 +31383TIP3 H249542 10.269 8.139 22.501 0.0871 0.4737 0.8104 +31384TIP3 OH249543 5.539 8.164 20.762 -0.0605 0.2197 -0.0844 +31384TIP3 H149544 5.516 8.236 20.821 -0.0692 -1.8507 2.6442 +31384TIP3 H249545 5.454 8.125 20.738 0.0355 -0.9361 1.3119 +31385TIP3 OH249546 2.971 4.020 20.761 0.0283 -0.2602 0.3334 +31385TIP3 H149547 2.968 4.108 20.800 -2.2484 -0.5664 1.0176 +31385TIP3 H249548 2.979 4.036 20.667 0.8825 0.6271 0.5370 +31386TIP3 OH249549 7.158 3.307 20.857 0.4379 -0.4991 0.2058 +31386TIP3 H149550 7.080 3.262 20.889 -0.0858 0.1745 -0.0880 +31386TIP3 H249551 7.230 3.269 20.908 -0.3032 0.1730 1.8590 +31387TIP3 OH249552 9.725 7.976 0.234 0.5037 0.1817 -0.1252 +31387TIP3 H149553 9.677 7.960 0.315 3.1216 0.6338 1.6217 +31387TIP3 H249554 9.717 8.070 0.220 1.3446 0.3573 0.5107 +31388TIP3 OH249555 7.005 1.840 21.262 -0.3507 0.0765 0.9773 +31388TIP3 H149556 6.919 1.808 21.290 -0.3074 -0.2988 0.6991 +31388TIP3 H249557 7.066 1.773 21.291 -0.3733 -0.6616 -0.5448 +31389TIP3 OH249558 10.642 1.416 3.320 0.4146 0.4589 0.5374 +31389TIP3 H149559 10.627 1.364 3.241 1.5176 -2.8532 2.3626 +31389TIP3 H249560 10.563 1.403 3.373 -0.1032 2.2586 0.3086 +31390TIP3 OH249561 8.002 11.716 20.972 0.5525 0.3587 0.4917 +31390TIP3 H149562 8.021 11.622 20.962 0.7367 0.4983 -0.4855 +31390TIP3 H249563 8.086 11.755 20.994 0.2119 0.1041 2.4997 +31391TIP3 OH249564 4.375 7.418 3.892 -0.1449 -0.1788 -0.0812 +31391TIP3 H149565 4.350 7.507 3.918 0.7880 -0.7970 3.3973 +31391TIP3 H249566 4.464 7.428 3.858 0.4308 0.1103 1.4383 +31392TIP3 OH249567 7.013 7.375 23.041 0.1897 0.3771 -0.7325 +31392TIP3 H149568 6.948 7.420 22.987 -1.5542 -1.3689 -0.1845 +31392TIP3 H249569 6.976 7.376 23.129 1.2864 0.0117 -0.2466 +31393TIP3 OH249570 5.798 0.882 23.416 -0.5507 0.0427 -0.0845 +31393TIP3 H149571 5.889 0.856 23.407 -0.6188 -0.1622 -0.1709 +31393TIP3 H249572 5.751 0.802 23.437 -0.3972 0.4781 2.1928 +31394TIP3 OH249573 5.816 5.058 21.306 -0.9057 -0.1595 -0.2008 +31394TIP3 H149574 5.816 5.117 21.231 -0.7894 -0.6394 -0.5815 +31394TIP3 H249575 5.723 5.049 21.330 -1.1830 -1.7024 -1.6490 +31395TIP3 OH249576 3.648 10.142 0.974 -0.7614 0.0775 -0.1082 +31395TIP3 H149577 3.555 10.125 0.963 -0.7611 -1.0089 1.3235 +31395TIP3 H249578 3.657 10.173 1.064 0.3791 -1.0378 0.2022 +31396TIP3 OH249579 4.172 11.178 21.909 0.1663 0.8238 -0.4035 +31396TIP3 H149580 4.252 11.142 21.871 0.2215 -0.6568 0.9973 +31396TIP3 H249581 4.200 11.219 21.991 -0.2504 2.0367 -0.8439 +31397TIP3 OH249582 7.199 4.197 20.736 0.2021 -0.0049 -0.6317 +31397TIP3 H149583 7.167 4.112 20.705 0.3110 -0.7567 1.1917 +31397TIP3 H249584 7.275 4.175 20.789 0.3949 1.2760 -0.3706 +31398TIP3 OH249585 1.964 6.607 1.691 0.2548 -0.0479 -0.7534 +31398TIP3 H149586 1.932 6.696 1.705 -1.4461 -0.5514 -1.2323 +31398TIP3 H249587 1.973 6.599 1.597 -1.9566 -1.0927 -0.9490 +31399TIP3 OH249588 5.387 2.400 1.885 -0.0076 0.1666 -0.4120 +31399TIP3 H149589 5.385 2.304 1.893 0.8933 0.1144 -0.6195 +31399TIP3 H249590 5.300 2.424 1.853 -0.5615 -0.4871 0.5646 +31400TIP3 OH249591 8.993 3.699 0.850 -0.3473 0.0682 0.0370 +31400TIP3 H149592 8.964 3.617 0.891 0.6960 -0.7244 -0.7520 +31400TIP3 H249593 8.954 3.697 0.763 1.9772 -1.0469 -1.0651 +31401TIP3 OH249594 9.916 2.671 2.681 0.0287 -0.0022 0.0675 +31401TIP3 H149595 9.998 2.627 2.705 0.0603 0.0661 0.0849 +31401TIP3 H249596 9.922 2.682 2.586 -0.2090 -0.5035 -0.0098 +31402TIP3 OH249597 1.933 10.511 0.705 -0.4386 0.5713 -0.2179 +31402TIP3 H149598 1.932 10.452 0.780 0.0306 0.6377 -0.1554 +31402TIP3 H249599 2.020 10.499 0.666 0.0386 1.9294 0.3750 +31403TIP3 OH249600 11.382 11.578 0.679 0.0750 0.3762 0.2930 +31403TIP3 H149601 11.441 11.554 0.607 2.0498 2.3761 1.1058 +31403TIP3 H249602 11.344 11.496 0.708 1.6010 -0.8721 -1.0516 +31404TIP3 OH249603 6.268 5.450 22.162 -0.0354 0.6554 -0.2568 +31404TIP3 H149604 6.204 5.516 22.190 1.3124 1.1748 1.8816 +31404TIP3 H249605 6.348 5.474 22.210 1.2329 -1.0197 -1.4553 +31405TIP3 OH249606 8.312 4.140 21.709 0.0514 0.5894 0.5420 +31405TIP3 H149607 8.302 4.157 21.802 -0.1573 1.6602 0.3406 +31405TIP3 H249608 8.406 4.130 21.695 0.0598 0.1350 0.9047 +31406TIP3 OH249609 9.390 3.919 22.754 -0.0721 -0.6701 0.0923 +31406TIP3 H149610 9.448 3.893 22.825 0.9927 0.4869 -0.3322 +31406TIP3 H249611 9.445 3.971 22.696 -1.3208 -0.2948 -0.7820 +31407TIP3 OH249612 3.371 8.200 22.788 -0.8025 -0.1609 -0.5358 +31407TIP3 H149613 3.394 8.172 22.877 -0.5018 -0.7547 -0.7924 +31407TIP3 H249614 3.408 8.288 22.780 -0.1777 -0.3961 -0.3192 +31408TIP3 OH249615 1.085 6.523 22.429 0.1476 -0.0342 0.7117 +31408TIP3 H149616 1.056 6.512 22.519 -0.1335 -0.8552 0.5328 +31408TIP3 H249617 1.171 6.481 22.426 -0.8673 -2.2025 0.0529 +31409TIP3 OH249618 3.469 9.331 21.230 0.7903 0.1039 0.7068 +31409TIP3 H149619 3.543 9.328 21.169 -0.0139 -2.8127 -0.3002 +31409TIP3 H249620 3.409 9.395 21.192 1.9482 1.1346 0.5485 +31410TIP3 OH249621 8.005 0.364 22.157 -0.4278 -0.2401 -0.1254 +31410TIP3 H149622 8.050 0.381 22.240 -0.1774 0.0091 -0.3136 +31410TIP3 H249623 7.960 0.446 22.136 -0.4071 -0.2716 -0.2914 +31411TIP3 OH249624 6.643 8.009 20.672 -0.4609 -0.1371 0.2364 +31411TIP3 H149625 6.570 8.069 20.688 0.0632 0.9591 -1.2148 +31411TIP3 H249626 6.640 7.994 20.577 -0.7351 -2.6644 0.5778 +31412TIP3 OH249627 1.195 6.316 21.038 0.4160 -0.2785 0.1127 +31412TIP3 H149628 1.197 6.404 21.074 0.2774 0.4152 -1.4655 +31412TIP3 H249629 1.109 6.282 21.063 1.2289 -0.8019 2.4703 +31413TIP3 OH249630 11.071 10.887 3.612 -0.2870 -0.0420 -0.3632 +31413TIP3 H149631 11.141 10.854 3.669 1.0480 0.7670 -1.4624 +31413TIP3 H249632 10.991 10.845 3.645 0.6387 -0.6670 1.2040 +31414TIP3 OH249633 3.887 3.092 23.002 0.2675 0.5023 0.0403 +31414TIP3 H149634 3.877 3.000 22.979 -0.9411 0.4054 0.8623 +31414TIP3 H249635 3.853 3.139 22.926 0.0226 0.2581 -0.0015 +31415TIP3 OH249636 6.064 3.456 22.429 -0.2154 -0.5206 -0.4710 +31415TIP3 H149637 6.027 3.458 22.340 -1.0474 -0.3769 -0.1335 +31415TIP3 H249638 6.141 3.400 22.421 -0.7247 -1.1582 -1.1304 +31416TIP3 OH249639 6.002 8.215 23.199 0.1917 0.0877 0.0624 +31416TIP3 H149640 6.076 8.154 23.197 -0.7908 -1.1386 -0.4921 +31416TIP3 H249641 5.953 8.195 23.120 -1.0458 0.4694 0.7090 +31417TIP3 OH249642 10.740 4.012 22.804 -0.5060 0.0621 -0.3761 +31417TIP3 H149643 10.759 4.095 22.849 0.0199 -0.0533 -0.3847 +31417TIP3 H249644 10.733 4.036 22.712 0.6450 -0.0565 -0.5074 +31418TIP3 OH249645 6.454 0.116 23.289 0.3935 -0.0393 0.3103 +31418TIP3 H149646 6.527 0.165 23.252 -1.2554 0.8857 -1.9915 +31418TIP3 H249647 6.436 0.047 23.224 0.3614 -1.4149 1.7310 +31419TIP3 OH249648 8.747 11.675 2.291 -0.1971 0.1157 0.1453 +31419TIP3 H149649 8.662 11.663 2.334 -0.1577 0.1487 0.2342 +31419TIP3 H249650 8.806 11.699 2.363 -0.1264 0.1538 0.0741 +31420TIP3 OH249651 9.838 4.627 22.989 0.2210 -0.7676 0.0662 +31420TIP3 H149652 9.914 4.664 22.945 0.6841 -0.7958 0.8282 +31420TIP3 H249653 9.796 4.702 23.031 -0.7270 -0.5925 -1.1333 +31421TIP3 OH249654 4.469 10.570 20.039 0.1821 -0.2301 -0.3167 +31421TIP3 H149655 4.469 10.476 20.021 -0.7742 -0.4186 0.5396 +31421TIP3 H249656 4.490 10.611 19.955 -1.9516 -1.1264 -1.3714 +31422TIP3 OH249657 9.931 9.059 4.325 -0.3611 -0.0422 0.3602 +31422TIP3 H149658 9.852 9.112 4.312 1.0487 2.4628 1.4181 +31422TIP3 H249659 9.999 9.105 4.277 0.7269 -1.5729 0.3691 +31423TIP3 OH249660 0.159 11.255 4.022 0.4670 -0.0492 -0.4370 +31423TIP3 H149661 0.090 11.189 4.025 1.0076 -0.7144 -1.9710 +31423TIP3 H249662 0.113 11.338 4.013 -0.1551 -0.5225 -1.9160 +31424TIP3 OH249663 10.111 11.340 1.160 -0.4240 0.3123 -0.7480 +31424TIP3 H149664 10.146 11.429 1.165 1.0179 -0.2039 -1.2992 +31424TIP3 H249665 10.051 11.342 1.085 -2.6465 1.5112 0.9153 +31425TIP3 OH249666 11.079 7.852 23.070 0.3915 -0.2630 0.5798 +31425TIP3 H149667 11.135 7.841 23.147 0.1806 1.2627 0.9808 +31425TIP3 H249668 11.113 7.788 23.007 0.3179 -1.8468 2.0446 +31426TIP3 OH249669 2.027 7.238 21.160 -0.2037 0.1586 -0.2925 +31426TIP3 H149670 1.989 7.151 21.151 -1.5034 0.4154 1.8726 +31426TIP3 H249671 1.952 7.297 21.156 0.5059 1.0746 -0.3982 +31427TIP3 OH249672 3.056 5.850 21.994 -0.0654 -0.3233 -0.1995 +31427TIP3 H149673 2.998 5.807 21.932 1.3391 -2.4389 -0.1788 +31427TIP3 H249674 3.093 5.778 22.046 0.6428 1.1535 1.4599 +31428TIP3 OH249675 0.406 0.521 21.690 0.0186 -0.1265 -0.5400 +31428TIP3 H149676 0.442 0.606 21.713 -0.1626 -0.6850 2.1143 +31428TIP3 H249677 0.311 0.533 21.693 -0.0190 -0.5451 0.5764 +31429TIP3 OH249678 10.160 1.313 20.800 -0.4227 0.1779 0.6410 +31429TIP3 H149679 10.095 1.254 20.839 0.3583 -0.9296 0.3142 +31429TIP3 H249680 10.174 1.278 20.712 0.8459 0.1953 0.8198 +31430TIP3 OH249681 8.142 5.310 1.276 -0.0093 -0.4477 0.7008 +31430TIP3 H149682 8.095 5.324 1.358 0.5030 -0.6513 1.0358 +31430TIP3 H249683 8.115 5.223 1.248 -0.4340 -0.2484 0.4803 +31431TIP3 OH249684 5.514 7.897 0.226 0.1231 0.1343 0.3587 +31431TIP3 H149685 5.534 7.878 0.134 -0.0411 -1.7230 0.6725 +31431TIP3 H249686 5.599 7.918 0.265 0.1482 1.3141 -0.2650 +31432TIP3 OH249687 8.788 1.839 19.622 -0.5373 -0.0180 0.7002 +31432TIP3 H149688 8.792 1.747 19.596 -1.5357 0.1945 -0.2435 +31432TIP3 H249689 8.878 1.859 19.648 -0.1716 -1.0898 0.3537 +31433TIP3 OH249690 3.394 1.872 3.247 -0.0093 -0.2958 0.1274 +31433TIP3 H149691 3.439 1.787 3.254 -1.0937 -0.9895 -0.8912 +31433TIP3 H249692 3.464 1.935 3.232 0.7285 -1.1847 -0.2639 +31434TIP3 OH249693 4.692 0.414 19.307 0.4239 -0.0423 -0.4072 +31434TIP3 H149694 4.600 0.411 19.331 0.9481 1.2112 2.0175 +31434TIP3 H249695 4.692 0.433 19.213 -1.7802 1.1049 -0.2283 +31435TIP3 OH249696 5.839 10.760 1.766 -0.5049 -0.2471 -0.1119 +31435TIP3 H149697 5.836 10.704 1.843 -2.8321 -1.1787 -0.7953 +31435TIP3 H249698 5.895 10.833 1.791 -0.5329 -0.9380 2.1527 +31436TIP3 OH249699 4.122 7.465 0.736 -0.0943 0.0082 0.3881 +31436TIP3 H149700 4.203 7.446 0.782 1.4569 -1.8037 -2.7760 +31436TIP3 H249701 4.074 7.382 0.737 0.7915 -0.6574 -2.5242 +31437TIP3 OH249702 6.207 1.294 1.407 -0.2277 0.0711 -0.9368 +31437TIP3 H149703 6.285 1.336 1.370 0.1996 -0.3099 -0.4846 +31437TIP3 H249704 6.231 1.201 1.415 -0.5900 0.0137 -0.4409 +31438TIP3 OH249705 8.881 8.677 20.500 0.0599 0.4013 -0.6088 +31438TIP3 H149706 8.881 8.589 20.536 3.0291 0.9637 1.0871 +31438TIP3 H249707 8.810 8.677 20.436 -1.7423 -2.3986 1.1907 +31439TIP3 OH249708 0.782 10.346 2.693 0.2395 -0.0305 -0.7394 +31439TIP3 H149709 0.857 10.362 2.750 1.5703 -0.3117 -2.3353 +31439TIP3 H249710 0.710 10.394 2.734 1.2207 0.0841 0.9461 +31440TIP3 OH249711 6.845 4.181 19.856 -0.9138 0.4325 0.6179 +31440TIP3 H149712 6.866 4.225 19.938 0.2966 2.0183 -0.5004 +31440TIP3 H249713 6.757 4.211 19.835 -1.1087 0.2633 1.1597 +31441TIP3 OH249714 5.044 4.135 3.911 -0.4009 -0.3812 0.0339 +31441TIP3 H149715 4.984 4.200 3.875 0.2645 -0.2359 -0.8297 +31441TIP3 H249716 4.989 4.058 3.925 -1.1238 0.2475 0.7588 +31442TIP3 OH249717 8.438 10.187 20.595 -0.2845 -0.3772 -0.7079 +31442TIP3 H149718 8.485 10.117 20.550 -0.2345 -0.8234 0.0231 +31442TIP3 H249719 8.437 10.259 20.533 2.0577 -0.0696 -0.4797 +31443TIP3 OH249720 7.159 0.334 21.462 0.3120 0.0674 -0.1734 +31443TIP3 H149721 7.225 0.272 21.429 -1.0915 -1.3711 -0.3995 +31443TIP3 H249722 7.076 0.291 21.445 -0.6719 1.5115 0.8023 +31444TIP3 OH249723 1.093 8.789 23.337 0.5138 0.3509 0.0930 +31444TIP3 H149724 1.007 8.769 23.372 0.4689 -2.4477 -1.2540 +31444TIP3 H249725 1.080 8.792 23.242 1.5432 2.2561 -0.0377 +31445TIP3 OH249726 11.628 9.073 0.977 -0.2844 0.6549 -0.3234 +31445TIP3 H149727 11.612 9.146 1.036 -2.3443 0.4577 -0.5754 +31445TIP3 H249728 11.627 8.996 1.034 2.5178 0.7937 0.0411 +31446TIP3 OH249729 1.517 3.979 20.236 0.3817 -0.1837 0.3773 +31446TIP3 H149730 1.449 3.972 20.302 -0.8062 -0.0320 -0.7947 +31446TIP3 H249731 1.527 4.074 20.221 -0.3983 -0.2575 -0.6865 +31447TIP3 OH249732 4.537 3.527 20.297 0.0476 0.4411 0.3224 +31447TIP3 H149733 4.551 3.438 20.266 -1.4359 0.4750 -0.5800 +31447TIP3 H249734 4.624 3.567 20.298 0.7916 -1.1240 1.1495 +31448TIP3 OH249735 10.884 1.299 2.076 0.1743 0.0935 -0.5141 +31448TIP3 H149736 10.865 1.304 2.169 -3.1655 0.1292 -1.0877 +31448TIP3 H249737 10.911 1.208 2.061 -2.6469 -0.9077 0.0337 +31449TIP3 OH249738 10.943 2.237 22.471 -0.1806 0.9793 -0.2128 +31449TIP3 H149739 11.023 2.270 22.512 -0.6130 2.8192 -0.7364 +31449TIP3 H249740 10.967 2.228 22.378 -0.5084 1.3718 -0.3398 +31450TIP3 OH249741 6.020 2.882 2.548 -0.2018 -0.0436 0.3800 +31450TIP3 H149742 5.985 2.812 2.492 -0.7822 0.5483 -0.0130 +31450TIP3 H249743 5.952 2.897 2.613 -0.1077 0.2090 0.4208 +31451TIP3 OH249744 9.277 7.364 21.048 -0.0246 0.6783 0.1056 +31451TIP3 H149745 9.275 7.279 21.005 2.1694 0.3452 0.5226 +31451TIP3 H249746 9.335 7.418 20.994 0.2439 1.2516 0.9305 +31452TIP3 OH249747 11.022 0.999 1.461 -0.4188 -0.2952 -0.0338 +31452TIP3 H149748 11.083 1.063 1.424 1.4158 -1.3336 1.0036 +31452TIP3 H249749 10.968 1.050 1.521 -0.9061 0.7382 -1.3129 +31453TIP3 OH249750 8.970 3.964 1.852 -0.5034 -0.2576 -0.2242 +31453TIP3 H149751 8.992 4.018 1.928 0.8796 -1.6044 0.4026 +31453TIP3 H249752 8.975 4.023 1.777 1.8914 0.3166 0.3207 +31454TIP3 OH249753 2.252 7.287 1.880 -0.5275 -0.2470 -0.2965 +31454TIP3 H149754 2.175 7.342 1.894 0.0191 0.3707 0.2936 +31454TIP3 H249755 2.269 7.294 1.786 -0.4588 0.6042 -0.2309 +31455TIP3 OH249756 9.880 4.382 21.441 0.3621 0.1211 -0.6663 +31455TIP3 H149757 9.953 4.366 21.501 1.3477 0.5171 -1.7167 +31455TIP3 H249758 9.811 4.419 21.497 1.3373 0.7377 0.1806 +31456TIP3 OH249759 2.597 6.946 20.330 -0.1295 0.4741 -0.4131 +31456TIP3 H149760 2.610 6.852 20.315 -1.2631 0.0994 0.7315 +31456TIP3 H249761 2.685 6.981 20.338 0.3122 -0.8923 1.2694 +31457TIP3 OH249762 7.992 9.184 2.837 0.0687 0.1419 0.2037 +31457TIP3 H149763 8.022 9.253 2.778 -1.0182 1.1015 0.7351 +31457TIP3 H249764 8.001 9.104 2.786 -0.5257 0.9011 -1.1518 +31458TIP3 OH249765 7.574 7.191 20.967 0.2610 0.0281 0.2573 +31458TIP3 H149766 7.567 7.246 21.045 -0.1249 0.4785 -0.0890 +31458TIP3 H249767 7.622 7.245 20.903 1.3825 -0.6697 0.4715 +31459TIP3 OH249768 1.487 6.263 20.530 -0.3198 -0.7651 -0.3632 +31459TIP3 H149769 1.419 6.331 20.534 0.8094 0.3618 1.1103 +31459TIP3 H249770 1.486 6.224 20.618 2.4101 0.8638 0.5131 +31460TIP3 OH249771 8.071 3.238 3.742 -0.1526 1.0730 -0.0848 +31460TIP3 H149772 8.097 3.191 3.664 -1.4519 -0.0587 0.1344 +31460TIP3 H249773 8.112 3.190 3.814 0.4173 1.6623 -0.0070 +31461TIP3 OH249774 9.560 9.925 2.451 0.1377 -0.1128 0.3854 +31461TIP3 H149775 9.586 10.016 2.466 -0.4456 0.0176 0.6348 +31461TIP3 H249776 9.520 9.898 2.534 0.7764 -0.7606 0.4849 +31462TIP3 OH249777 4.414 10.328 20.553 0.0996 -0.0767 -0.0291 +31462TIP3 H149778 4.501 10.292 20.574 0.1308 0.0316 0.0247 +31462TIP3 H249779 4.430 10.421 20.541 -0.0782 0.0010 0.3439 +31463TIP3 OH249780 1.620 8.323 22.242 -0.3407 0.2813 0.6063 +31463TIP3 H149781 1.660 8.377 22.174 -0.6341 -0.8597 -0.4908 +31463TIP3 H249782 1.540 8.289 22.202 -0.3083 -0.7382 1.3755 +31464TIP3 OH249783 10.165 4.144 21.854 0.6436 -0.2014 -0.1699 +31464TIP3 H149784 10.126 4.156 21.941 0.9637 0.1168 -0.0709 +31464TIP3 H249785 10.090 4.126 21.797 0.5515 -1.9781 0.4418 +31465TIP3 OH249786 10.101 3.282 1.093 0.0278 -0.1333 -0.5220 +31465TIP3 H149787 10.081 3.337 1.018 1.7205 1.9533 0.4282 +31465TIP3 H249788 10.096 3.341 1.168 1.0435 -1.4914 0.6811 +31466TIP3 OH249789 8.778 8.564 0.396 -0.1806 -0.1045 0.0305 +31466TIP3 H149790 8.750 8.518 0.475 0.1856 -0.6631 -0.1614 +31466TIP3 H249791 8.839 8.631 0.427 -1.8731 1.3019 0.4864 +31467TIP3 OH249792 11.123 7.654 22.308 -0.7391 0.2817 -0.3996 +31467TIP3 H149793 11.182 7.658 22.233 -0.3250 1.1115 -0.0369 +31467TIP3 H249794 11.152 7.578 22.358 -1.3709 -0.6246 -1.3478 +31468TIP3 OH249795 10.754 6.824 23.414 -0.5510 -1.1606 -0.1699 +31468TIP3 H149796 10.668 6.810 23.454 -0.8504 -1.2043 -0.8194 +31468TIP3 H249797 10.770 6.744 23.364 -1.3336 -0.1299 -2.1982 +31469TIP3 OH249798 11.647 3.459 0.939 0.1754 0.4792 -0.0723 +31469TIP3 H149799 11.692 3.378 0.917 -0.4451 0.0737 0.1092 +31469TIP3 H249800 11.694 3.528 0.892 0.3678 -0.0574 -0.6606 +31470TIP3 OH249801 0.044 6.453 0.069 0.0330 -0.0227 0.4453 +31470TIP3 H149802 0.092 6.380 0.108 0.3293 -0.4276 -0.6531 +31470TIP3 H249803 -0.012 6.485 0.140 1.1508 -0.2086 1.4323 +31471TIP3 OH249804 1.940 6.931 2.150 -0.0453 -0.2490 -0.7054 +31471TIP3 H149805 1.942 6.891 2.237 0.1166 1.3444 0.0622 +31471TIP3 H249806 2.026 6.911 2.113 0.7328 0.8843 0.4030 +31472TIP3 OH249807 7.533 8.080 22.653 0.4896 0.1515 0.3509 +31472TIP3 H149808 7.569 8.033 22.579 0.3028 1.9629 -0.9540 +31472TIP3 H249809 7.594 8.063 22.725 0.5258 -1.8515 -0.1001 +31473TIP3 OH249810 5.985 8.391 1.320 0.4574 -0.2179 -0.6002 +31473TIP3 H149811 6.019 8.477 1.296 0.9492 0.1568 1.2463 +31473TIP3 H249812 5.973 8.346 1.237 -0.4111 1.8377 -1.6676 +31474TIP3 OH249813 5.423 1.153 2.414 -0.4027 -0.3352 -0.2199 +31474TIP3 H149814 5.342 1.136 2.367 -0.2949 1.9021 -1.3480 +31474TIP3 H249815 5.484 1.085 2.385 -1.4981 -1.3214 -0.2564 +31475TIP3 OH249816 5.681 4.121 1.019 0.0899 -0.0470 0.2959 +31475TIP3 H149817 5.771 4.133 1.050 -0.4700 1.0407 1.5864 +31475TIP3 H249818 5.675 4.027 1.002 1.6027 -0.0729 -0.2889 +31476TIP3 OH249819 11.657 10.476 0.263 0.0478 0.3444 -0.2649 +31476TIP3 H149820 11.687 10.435 0.344 -0.5980 -0.1223 -0.2614 +31476TIP3 H249821 11.665 10.570 0.280 1.5221 0.2427 -0.2667 +31477TIP3 OH249822 1.506 11.537 2.079 0.3906 -0.8563 0.4656 +31477TIP3 H149823 1.428 11.522 2.132 0.3537 -1.5182 0.2352 +31477TIP3 H249824 1.489 11.490 1.997 -0.3799 1.7071 -0.9370 +31478TIP3 OH249825 3.069 11.311 23.017 -0.2000 0.0632 0.8771 +31478TIP3 H149826 3.037 11.400 23.027 -2.2470 -0.4022 -0.7342 +31478TIP3 H249827 3.006 11.257 23.063 -0.0010 -0.6819 0.3037 +31479TIP3 OH249828 1.892 4.503 0.329 -0.0710 -0.6203 -0.0114 +31479TIP3 H149829 1.798 4.489 0.316 0.5044 -2.3859 -3.8736 +31479TIP3 H249830 1.911 4.584 0.282 0.3259 -0.0822 1.0496 +31480TIP3 OH249831 5.125 5.183 3.504 -0.2266 0.8002 -0.1948 +31480TIP3 H149832 5.216 5.185 3.476 0.0402 0.1201 0.5689 +31480TIP3 H249833 5.106 5.272 3.534 -0.3067 1.3473 -1.8171 +31481TIP3 OH249834 2.484 3.066 2.842 -0.1009 0.1786 -0.0918 +31481TIP3 H149835 2.549 3.069 2.772 -0.7842 0.0205 -0.7507 +31481TIP3 H249836 2.499 3.146 2.892 -0.5070 1.0061 -1.2556 +31482TIP3 OH249837 2.572 10.706 21.540 -0.5694 -0.4237 0.2763 +31482TIP3 H149838 2.621 10.761 21.602 -0.5999 0.6054 -0.5795 +31482TIP3 H249839 2.637 10.644 21.507 0.2824 1.0979 -1.0538 +31483TIP3 OH249840 8.371 11.708 21.608 -0.1782 0.1539 0.0629 +31483TIP3 H149841 8.387 11.673 21.520 0.6248 1.9907 -0.5570 +31483TIP3 H249842 8.288 11.667 21.635 -0.1173 -0.9199 -1.2706 +31484TIP3 OH249843 5.460 6.428 0.147 -0.2037 0.2561 0.6851 +31484TIP3 H149844 5.399 6.354 0.149 0.2347 -0.1418 -0.1479 +31484TIP3 H249845 5.414 6.498 0.194 -0.1029 -0.9109 2.6511 +31485TIP3 OH249846 5.001 10.185 1.730 0.3251 -0.2291 -0.0745 +31485TIP3 H149847 4.940 10.163 1.660 -0.9948 1.2214 0.5568 +31485TIP3 H249848 5.086 10.154 1.698 -0.6027 -1.6982 -1.2721 +31486TIP3 OH249849 5.444 2.697 2.124 0.7840 0.0973 -0.1450 +31486TIP3 H149850 5.435 2.623 2.184 -1.0869 0.1688 -0.2678 +31486TIP3 H249851 5.511 2.752 2.163 1.1258 -0.9235 0.7473 +31487TIP3 OH249852 7.203 3.306 19.977 0.5654 -0.0493 -0.0988 +31487TIP3 H149853 7.284 3.292 20.026 1.8036 0.7243 -1.8075 +31487TIP3 H249854 7.228 3.289 19.886 -1.7379 -1.9166 -0.4891 +31488TIP3 OH249855 5.006 9.956 2.797 0.7279 0.2274 -0.2928 +31488TIP3 H149856 4.927 10.004 2.771 0.5359 0.1992 0.2192 +31488TIP3 H249857 5.061 9.956 2.719 0.5363 0.8927 -0.4364 +31489TIP3 OH249858 11.012 9.590 1.969 -0.6250 -0.3287 -0.8039 +31489TIP3 H149859 10.994 9.598 2.063 -0.5238 1.8750 -0.9240 +31489TIP3 H249860 11.035 9.679 1.941 0.8184 -1.2128 -2.6357 +31490TIP3 OH249861 0.666 8.764 1.817 -0.0149 0.5090 0.0534 +31490TIP3 H149862 0.576 8.761 1.783 0.3832 1.9305 -1.1855 +31490TIP3 H249863 0.656 8.793 1.908 -0.8933 -0.7908 0.4055 +31491TIP3 OH249864 7.806 7.495 19.330 -0.1626 -0.5499 0.1688 +31491TIP3 H149865 7.880 7.458 19.282 1.8236 1.8331 1.1687 +31491TIP3 H249866 7.789 7.579 19.287 0.5458 0.8518 2.4343 +31492TIP3 OH249867 5.218 2.655 0.893 -0.1589 -0.0990 0.1227 +31492TIP3 H149868 5.122 2.659 0.898 -0.1181 4.2830 1.1372 +31492TIP3 H249869 5.238 2.680 0.803 -0.0376 2.3347 0.7641 +31493TIP3 OH249870 1.924 3.481 0.059 0.0942 -0.3495 -0.3826 +31493TIP3 H149871 1.884 3.445 0.138 0.1063 -0.8424 -0.5972 +31493TIP3 H249872 1.903 3.574 0.062 -2.3797 -0.7795 -1.2102 +31494TIP3 OH249873 6.580 8.782 0.805 0.2461 0.3438 0.2205 +31494TIP3 H149874 6.586 8.837 0.727 2.1367 -1.0004 -0.6690 +31494TIP3 H249875 6.540 8.838 0.871 -0.2877 1.9170 -1.3598 +31495TIP3 OH249876 1.592 9.588 1.593 0.0502 -0.2425 0.1806 +31495TIP3 H149877 1.601 9.678 1.624 0.1383 -0.8383 2.0315 +31495TIP3 H249878 1.669 9.543 1.628 -0.0056 -1.0589 -0.6886 +31496TIP3 OH249879 9.732 1.814 21.843 0.0752 0.7597 0.0456 +31496TIP3 H149880 9.724 1.885 21.781 -0.6906 2.3110 1.8171 +31496TIP3 H249881 9.682 1.742 21.804 -0.6155 1.7647 -0.9954 +31497TIP3 OH249882 10.176 10.998 20.438 -0.4484 0.0439 0.2391 +31497TIP3 H149883 10.176 11.012 20.344 -0.6800 -2.3869 -0.1798 +31497TIP3 H249884 10.267 11.009 20.465 0.2279 -2.3132 -0.8442 +31498TIP3 OH249885 1.391 1.469 3.213 1.3004 0.1753 -0.0214 +31498TIP3 H149886 1.448 1.393 3.226 1.0003 -0.1731 -0.7253 +31498TIP3 H249887 1.342 1.449 3.133 1.1733 1.0788 -0.1778 +31499TIP3 OH249888 3.478 6.019 3.294 0.5087 -0.1104 0.1877 +31499TIP3 H149889 3.495 6.016 3.200 2.8729 -1.5753 0.5626 +31499TIP3 H249890 3.552 6.069 3.330 0.5985 -1.0675 1.3993 +31500TIP3 OH249891 11.126 0.146 21.958 0.1429 0.4885 -0.0391 +31500TIP3 H149892 11.053 0.207 21.956 -1.8672 -1.6895 1.5119 +31500TIP3 H249893 11.175 0.169 22.037 0.0544 0.8020 -0.0759 +31501TIP3 OH249894 1.376 8.020 20.243 0.4254 0.1642 0.5125 +31501TIP3 H149895 1.420 7.987 20.164 0.9410 -0.1290 0.9155 +31501TIP3 H249896 1.381 7.947 20.305 -0.5803 0.1416 0.5957 +31502TIP3 OH249897 3.160 9.561 23.525 -0.5528 -0.3166 0.2204 +31502TIP3 H149898 3.105 9.495 23.483 -0.4495 -1.5830 1.9540 +31502TIP3 H249899 3.144 9.548 23.619 2.3018 -0.3988 0.7641 +31503TIP3 OH249900 11.266 5.034 3.085 -0.5368 -0.0069 -0.1268 +31503TIP3 H149901 11.266 5.057 2.992 0.5553 0.3146 -0.0585 +31503TIP3 H249902 11.173 5.033 3.110 -0.8554 -0.3677 -1.2797 +31504TIP3 OH249903 2.974 3.742 23.167 -0.0470 0.3210 -0.0859 +31504TIP3 H149904 2.890 3.702 23.143 0.4780 -0.3731 -0.7958 +31504TIP3 H249905 2.957 3.836 23.168 -0.7643 0.1969 -0.4844 +31505TIP3 OH249906 11.133 6.519 22.767 0.6992 0.3093 0.5086 +31505TIP3 H149907 11.053 6.480 22.731 1.4678 -1.0718 0.2225 +31505TIP3 H249908 11.170 6.569 22.695 0.2065 0.7701 0.5753 +31506TIP3 OH249909 1.625 6.856 19.811 -0.2439 0.1406 0.5305 +31506TIP3 H149910 1.536 6.821 19.817 -0.3609 0.1976 -0.6305 +31506TIP3 H249911 1.614 6.950 19.822 -0.3006 0.1198 0.6478 +31507TIP3 OH249912 2.511 2.556 3.323 0.2764 -0.4078 -0.5027 +31507TIP3 H149913 2.456 2.580 3.397 0.1727 0.2512 -0.7897 +31507TIP3 H249914 2.601 2.561 3.357 0.1579 -2.1522 0.1600 +31508TIP3 OH249915 0.258 1.419 19.879 -0.0810 0.5634 0.3816 +31508TIP3 H149916 0.216 1.352 19.825 -0.4411 -0.2129 1.5979 +31508TIP3 H249917 0.345 1.429 19.841 1.2677 -3.0313 2.0871 +31509TIP3 OH249918 3.401 3.986 21.545 0.0878 0.1016 -0.3192 +31509TIP3 H149919 3.314 3.958 21.518 0.7967 -1.5356 -1.0535 +31509TIP3 H249920 3.437 4.029 21.468 0.1709 0.1736 -0.2398 +31510TIP3 OH249921 3.696 1.011 3.061 0.0798 0.2499 -0.3112 +31510TIP3 H149922 3.736 0.940 3.011 -0.4601 0.7668 -1.5175 +31510TIP3 H249923 3.630 0.969 3.115 0.6160 -0.3109 -0.0858 +31511TIP3 OH249924 10.130 3.237 2.624 0.6485 -0.5851 -0.3524 +31511TIP3 H149925 10.224 3.223 2.638 1.1842 2.6871 0.2702 +31511TIP3 H249926 10.121 3.332 2.619 -2.4156 -0.8419 -2.3194 +31512TIP3 OH249927 0.527 4.803 21.852 0.8356 -0.5808 0.3266 +31512TIP3 H149928 0.546 4.870 21.918 0.8872 -1.1853 0.9421 +31512TIP3 H249929 0.454 4.838 21.802 0.5990 -0.2428 0.8999 +31513TIP3 OH249930 8.149 6.150 4.125 0.0995 0.0337 -0.7201 +31513TIP3 H149931 8.087 6.150 4.198 0.5886 -0.8180 -0.2867 +31513TIP3 H249932 8.180 6.240 4.120 -0.4355 0.2444 -0.3034 +31514TIP3 OH249933 0.296 2.061 1.415 0.1837 -0.0461 -0.2636 +31514TIP3 H149934 0.249 2.089 1.336 0.4071 0.8429 -0.1011 +31514TIP3 H249935 0.370 2.122 1.421 -0.6104 0.8087 1.3921 +31515TIP3 OH249936 10.639 0.211 0.466 -0.2704 -0.6760 1.0365 +31515TIP3 H149937 10.601 0.216 0.554 -3.4354 1.3619 -0.2814 +31515TIP3 H249938 10.640 0.301 0.434 -2.8010 -1.6419 -2.3325 +31516TIP3 OH249939 5.687 1.276 21.305 -0.1062 0.4277 0.3848 +31516TIP3 H149940 5.622 1.322 21.359 0.4972 0.7339 0.8574 +31516TIP3 H249941 5.670 1.306 21.216 -0.8683 0.2017 0.4461 +31517TIP3 OH249942 3.062 7.403 0.461 0.3024 0.3946 -0.5022 +31517TIP3 H149943 3.135 7.446 0.507 1.0001 0.2634 -1.4536 +31517TIP3 H249944 3.027 7.472 0.404 -0.0678 0.3466 -0.3313 +31518TIP3 OH249945 9.626 10.887 20.092 -0.3724 0.6204 0.2136 +31518TIP3 H149946 9.719 10.890 20.067 -0.5951 -0.0589 -0.7610 +31518TIP3 H249947 9.590 10.970 20.061 -0.1863 0.6957 0.1958 +31519TIP3 OH249948 5.197 10.196 0.016 -0.0293 0.1986 -0.2255 +31519TIP3 H149949 5.290 10.210 0.038 -0.0982 0.9528 -0.4121 +31519TIP3 H249950 5.156 10.280 0.031 -0.5712 0.0335 -0.7698 +31520TIP3 OH249951 8.426 3.527 22.996 -0.3008 -0.2130 1.0372 +31520TIP3 H149952 8.439 3.613 23.037 0.8161 -0.4544 1.2325 +31520TIP3 H249953 8.439 3.464 23.067 -0.1649 -0.5709 0.6993 +31521TIP3 OH249954 10.902 2.475 20.877 0.3010 0.0285 -0.3634 +31521TIP3 H149955 10.860 2.540 20.821 -0.9463 -0.1519 0.3379 +31521TIP3 H249956 10.883 2.504 20.967 2.0725 0.1899 -0.0067 +31522TIP3 OH249957 5.316 6.398 3.734 0.0685 -0.3966 -0.1267 +31522TIP3 H149958 5.337 6.407 3.827 0.8647 -0.0844 -0.3266 +31522TIP3 H249959 5.278 6.483 3.710 -1.6537 -1.0117 0.2706 +31523TIP3 OH249960 8.282 4.130 0.597 -0.1764 -0.3439 -0.0597 +31523TIP3 H149961 8.303 4.073 0.671 1.5028 0.4337 0.0838 +31523TIP3 H249962 8.205 4.180 0.626 1.4758 1.2112 1.8814 +31524TIP3 OH249963 5.632 1.570 1.089 0.3198 -0.3524 -0.1108 +31524TIP3 H149964 5.569 1.634 1.057 0.6082 0.5995 1.1738 +31524TIP3 H249965 5.578 1.500 1.127 -0.0165 0.9541 1.9514 +31525TIP3 OH249966 1.010 11.620 21.004 -0.2469 0.2873 -0.0461 +31525TIP3 H149967 0.930 11.660 20.968 0.0094 -1.3807 -2.7528 +31525TIP3 H249968 1.081 11.658 20.952 0.3633 -0.7410 0.0015 +31526TIP3 OH249969 8.619 7.034 3.790 -0.4164 0.7479 0.8497 +31526TIP3 H149970 8.686 7.006 3.727 -0.2639 -0.2907 1.4542 +31526TIP3 H249971 8.544 6.978 3.771 -0.8278 1.3229 0.7440 +31527TIP3 OH249972 9.656 7.596 0.203 0.1270 0.3664 0.2804 +31527TIP3 H149973 9.674 7.675 0.254 -0.8852 0.1997 0.9231 +31527TIP3 H249974 9.668 7.524 0.266 1.8628 -0.0888 -0.4978 +31528TIP3 OH249975 4.665 9.851 1.674 -0.1175 0.0192 0.0183 +31528TIP3 H149976 4.748 9.813 1.644 -0.1692 0.4681 -0.6882 +31528TIP3 H249977 4.689 9.903 1.751 0.1474 -0.3812 0.2155 +31529TIP3 OH249978 2.848 5.362 21.344 -0.0724 0.0990 0.3858 +31529TIP3 H149979 2.868 5.426 21.412 -2.4942 1.4182 -0.0092 +31529TIP3 H249980 2.846 5.278 21.389 0.5128 0.6558 1.4749 +31530TIP3 OH249981 4.423 0.748 21.677 0.1166 -0.1541 0.1518 +31530TIP3 H149982 4.456 0.809 21.611 1.0050 -1.3743 -0.5813 +31530TIP3 H249983 4.463 0.664 21.654 -1.0501 -1.0195 1.1356 +31531TIP3 OH249984 0.915 8.104 1.245 0.4700 -0.0201 0.1779 +31531TIP3 H149985 0.977 8.076 1.176 0.1565 0.1037 -0.1563 +31531TIP3 H249986 0.878 8.185 1.212 -0.7379 -0.6869 -0.1767 +31532TIP3 OH249987 4.212 9.024 21.496 0.8075 0.5734 -0.4395 +31532TIP3 H149988 4.286 8.976 21.459 -0.7384 -1.2349 -1.3259 +31532TIP3 H249989 4.241 9.047 21.585 1.5122 -2.4843 0.2612 +31533TIP3 OH249990 3.541 9.488 21.621 -0.7171 -0.4740 0.1117 +31533TIP3 H149991 3.623 9.442 21.604 -0.4540 -0.1548 0.5151 +31533TIP3 H249992 3.507 9.508 21.534 1.0378 1.8970 -0.1378 +31534TIP3 OH249993 10.947 9.815 23.265 -0.6706 0.2041 -0.1559 +31534TIP3 H149994 10.869 9.792 23.214 0.5877 0.6583 -2.4444 +31534TIP3 H249995 10.997 9.734 23.270 -0.5989 0.2577 -0.0150 +31535TIP3 OH249996 2.620 1.589 23.093 -0.0222 0.0097 -0.6830 +31535TIP3 H149997 2.715 1.573 23.100 0.3535 1.7669 -1.2889 +31535TIP3 H249998 2.581 1.503 23.107 1.7458 -1.1626 -2.3467 +31536TIP3 OH249999 8.261 4.406 4.102 -0.0886 0.3425 -0.2018 +31536TIP3 H150000 8.306 4.321 4.101 -0.0828 0.3198 0.6818 +31536TIP3 H250001 8.200 4.400 4.176 -3.0076 -0.3198 -2.4836 +31537TIP3 OH250002 8.819 10.212 0.638 -0.1398 -0.4806 -0.5475 +31537TIP3 H150003 8.848 10.204 0.729 -0.7395 -0.9866 -0.3966 +31537TIP3 H250004 8.901 10.220 0.588 0.1626 1.1550 0.1412 +31538TIP3 OH250005 1.611 1.331 20.719 0.2676 0.0886 0.1572 +31538TIP3 H150006 1.554 1.308 20.792 -0.1019 0.9277 0.1463 +31538TIP3 H250007 1.561 1.306 20.641 0.0738 0.4826 0.1564 +31539TIP3 OH250008 11.138 8.774 20.313 0.1415 0.0453 0.2711 +31539TIP3 H150009 11.100 8.727 20.238 1.3925 -0.8583 0.1735 +31539TIP3 H250010 11.233 8.770 20.298 0.3939 0.1422 1.7367 +31540TIP3 OH250011 11.404 4.385 2.861 0.0172 0.4459 -0.0308 +31540TIP3 H150012 11.385 4.420 2.774 -1.0215 -0.5213 -0.2213 +31540TIP3 H250013 11.363 4.299 2.861 1.5514 -0.3250 0.8008 +31541TIP3 OH250014 10.360 10.015 0.859 0.2526 0.1354 0.0258 +31541TIP3 H150015 10.269 10.044 0.866 0.3890 0.4669 0.4795 +31541TIP3 H250016 10.354 9.920 0.848 -0.0852 -0.2182 2.6942 +31542TIP3 OH250017 1.211 3.767 0.984 0.1012 0.0182 -1.1236 +31542TIP3 H150018 1.162 3.760 1.066 2.6996 -0.8657 0.4681 +31542TIP3 H250019 1.245 3.856 0.984 -0.1441 0.1129 -1.4004 +31543TIP3 OH250020 9.100 6.053 1.002 -0.1538 0.0068 0.0793 +31543TIP3 H150021 9.176 6.019 0.954 -1.0754 -2.5176 0.2365 +31543TIP3 H250022 9.028 6.050 0.938 -0.1528 2.6085 -0.1441 +31544TIP3 OH250023 2.918 8.433 0.330 0.4446 -0.4291 0.0407 +31544TIP3 H150024 2.862 8.435 0.408 0.0136 -0.4640 -0.2688 +31544TIP3 H250025 2.963 8.349 0.335 -0.2573 -0.8251 -0.2184 +31545TIP3 OH250026 0.730 8.072 19.575 0.2832 0.2194 0.3699 +31545TIP3 H150027 0.790 8.100 19.644 -0.9574 -1.4006 2.2378 +31545TIP3 H250028 0.658 8.135 19.579 0.3898 0.3467 0.2886 +31546TIP3 OH250029 7.970 4.832 0.905 0.0161 0.0526 0.0581 +31546TIP3 H150030 7.892 4.797 0.948 -0.4334 0.0216 -0.7679 +31546TIP3 H250031 8.043 4.788 0.949 -0.3693 0.8580 1.5461 +31547TIP3 OH250032 5.504 6.060 2.164 -0.2123 -0.2553 0.2742 +31547TIP3 H150033 5.410 6.072 2.179 0.0427 0.3518 1.4855 +31547TIP3 H250034 5.509 6.012 2.081 -1.5625 0.2741 -0.1353 +31548TIP3 OH250035 10.154 4.291 0.221 0.3756 -0.7280 0.4898 +31548TIP3 H150036 10.071 4.248 0.243 -0.5643 -0.9263 -2.7846 +31548TIP3 H250037 10.221 4.227 0.244 -0.4763 -1.1658 1.8593 +31549TIP3 OH250038 3.778 0.085 22.557 0.0230 -0.1257 0.1480 +31549TIP3 H150039 3.717 0.158 22.545 -0.3160 -0.3433 0.5234 +31549TIP3 H250040 3.721 0.007 22.561 0.4810 -0.8164 -3.2349 +31550TIP3 OH250041 0.234 2.913 23.224 0.3867 0.1690 -0.4726 +31550TIP3 H150042 0.296 2.986 23.234 -0.0144 0.4757 -0.2013 +31550TIP3 H250043 0.287 2.842 23.188 0.3728 1.1960 -2.6780 +31551TIP3 OH250044 8.850 8.439 21.495 0.1303 0.5069 -0.5096 +31551TIP3 H150045 8.793 8.467 21.423 2.6360 -0.2116 -2.9567 +31551TIP3 H250046 8.824 8.348 21.512 0.1333 0.3741 -1.1950 +31552TIP3 OH250047 9.239 0.850 0.374 -0.6381 0.2436 -0.4899 +31552TIP3 H150048 9.149 0.866 0.345 -1.0681 -0.7911 0.2071 +31552TIP3 H250049 9.235 0.858 0.470 0.2305 1.1501 -0.5044 +31553TIP3 OH250050 7.024 5.581 22.891 -0.2147 -0.4098 -0.3348 +31553TIP3 H150051 6.955 5.646 22.874 0.4873 0.3500 -0.3376 +31553TIP3 H250052 7.059 5.561 22.804 -0.5422 -0.9281 -0.3501 +31554TIP3 OH250053 -0.034 11.218 0.736 0.0277 0.2242 -0.1652 +31554TIP3 H150054 0.010 11.272 0.671 -1.7788 -0.4292 -2.0187 +31554TIP3 H250055 0.033 11.204 0.804 2.8466 -1.0726 -2.9498 +31555TIP3 OH250056 7.092 9.715 0.434 -0.1507 0.5176 -0.3969 +31555TIP3 H150057 7.141 9.636 0.409 0.3217 0.8270 -0.4718 +31555TIP3 H250058 7.155 9.766 0.484 -0.7366 0.4458 0.4143 +31556TIP3 OH250059 9.513 6.135 1.599 0.7385 -0.0690 0.1575 +31556TIP3 H150060 9.536 6.134 1.507 0.2944 1.1035 0.0053 +31556TIP3 H250061 9.452 6.062 1.610 0.0064 0.3922 -0.7092 +31557TIP3 OH250062 2.601 10.351 0.045 0.2743 0.4471 0.1615 +31557TIP3 H150063 2.630 10.426 -0.007 0.7678 0.2171 0.0970 +31557TIP3 H250064 2.667 10.284 0.027 0.2734 0.2653 0.8387 +31558TIP3 OH250065 4.217 2.713 22.577 -0.5732 0.0523 0.5837 +31558TIP3 H150066 4.188 2.623 22.563 -1.1525 0.1983 0.7963 +31558TIP3 H250067 4.301 2.720 22.531 -1.5806 0.0430 -1.3253 +31559TIP3 OH250068 3.529 10.084 2.177 0.2360 -0.2494 -0.3338 +31559TIP3 H150069 3.475 10.143 2.228 -0.2736 -0.9984 0.0175 +31559TIP3 H250070 3.589 10.045 2.242 1.3911 0.7684 -0.7576 +31560TIP3 OH250071 5.964 11.480 22.055 -0.1583 0.2548 -0.0260 +31560TIP3 H150072 5.890 11.513 22.003 0.6617 1.6434 -0.3810 +31560TIP3 H250073 5.935 11.395 22.087 -2.3611 1.2254 0.7843 +31561TIP3 OH250074 3.337 5.857 2.773 0.4132 0.3388 0.0995 +31561TIP3 H150075 3.288 5.921 2.720 1.0064 0.6475 -0.0919 +31561TIP3 H250076 3.305 5.772 2.744 -0.3218 0.5453 0.2873 +31562TIP3 OH250077 10.969 8.600 1.378 -0.2421 -0.2025 0.0064 +31562TIP3 H150078 10.875 8.587 1.362 -0.5155 0.5969 0.8163 +31562TIP3 H250079 10.972 8.657 1.456 0.9370 -1.3774 0.8618 +31563TIP3 OH250080 6.369 6.932 0.440 -0.0936 -0.6031 0.7450 +31563TIP3 H150081 6.338 6.995 0.375 -0.9524 -0.2416 1.4753 +31563TIP3 H250082 6.318 6.852 0.422 -0.2324 -0.5461 0.8793 +31564TIP3 OH250083 0.430 10.067 21.598 0.5222 0.2692 0.9105 +31564TIP3 H150084 0.350 10.050 21.648 0.4782 -0.7107 0.5201 +31564TIP3 H250085 0.499 10.021 21.648 0.9015 1.3372 1.4002 +31565TIP3 OH250086 8.440 4.701 1.814 -0.2866 0.3010 -0.5210 +31565TIP3 H150087 8.372 4.726 1.752 -0.1923 0.7210 -0.4562 +31565TIP3 H250088 8.466 4.783 1.856 0.0641 0.1038 -0.3471 +31566TIP3 OH250089 2.380 0.045 22.057 -0.1054 -0.4217 0.5085 +31566TIP3 H150090 2.384 -0.010 22.136 -0.9357 -0.9494 0.1924 +31566TIP3 H250091 2.288 0.070 22.050 -0.0143 -0.2858 -0.2307 +31567TIP3 OH250092 4.850 11.218 21.157 0.0363 0.3279 -0.1839 +31567TIP3 H150093 4.810 11.137 21.189 -0.0930 -0.1842 -1.5763 +31567TIP3 H250094 4.925 11.232 21.214 -1.5595 0.8035 1.8952 +31568TIP3 OH250095 2.584 3.135 19.381 -0.5839 -0.3108 -0.3237 +31568TIP3 H150096 2.557 3.227 19.386 1.4309 0.3039 0.3662 +31568TIP3 H250097 2.509 3.086 19.413 -1.0467 1.2373 1.1213 +31569TIP3 OH250098 7.533 11.443 21.108 -0.7608 0.3048 0.5392 +31569TIP3 H150099 7.622 11.474 21.091 -1.1254 0.7779 -0.5605 +31569TIP3 H250100 7.527 11.360 21.062 -1.2968 0.9077 -0.5208 +31570TIP3 OH250101 3.227 3.435 22.199 -0.2266 -0.4249 0.3454 +31570TIP3 H150102 3.141 3.400 22.221 -0.2343 0.3209 1.6240 +31570TIP3 H250103 3.286 3.360 22.206 -0.7479 -0.9287 -0.4822 +31571TIP3 OH250104 2.698 6.542 22.141 0.0589 -0.2594 0.0016 +31571TIP3 H150105 2.667 6.455 22.116 0.5350 -0.8539 1.3673 +31571TIP3 H250106 2.622 6.599 22.134 -0.5058 -0.9999 0.0812 +31572TIP3 OH250107 1.592 1.321 0.433 0.0405 0.0450 0.2108 +31572TIP3 H150108 1.616 1.370 0.354 1.4048 -1.2190 -0.2161 +31572TIP3 H250109 1.605 1.229 0.409 1.6636 -0.3414 2.2499 +31573TIP3 OH250110 6.721 4.222 1.402 -0.2110 0.5469 -0.6504 +31573TIP3 H150111 6.768 4.140 1.410 -0.6231 0.3419 -0.2438 +31573TIP3 H250112 6.762 4.267 1.328 0.6858 0.4281 -0.2372 +31574TIP3 OH250113 4.467 8.748 2.183 -0.1923 0.3223 0.1983 +31574TIP3 H150114 4.512 8.714 2.260 -0.8264 -1.9209 -0.3464 +31574TIP3 H250115 4.383 8.702 2.181 -1.7071 2.8927 0.0405 +31575TIP3 OH250116 7.939 0.732 2.231 -0.2179 0.2034 -0.1042 +31575TIP3 H150117 7.876 0.704 2.299 -2.3303 1.5764 -1.3978 +31575TIP3 H250118 7.956 0.824 2.251 0.8659 0.0358 -0.2090 +31576TIP3 OH250119 1.621 3.069 0.399 -0.4787 0.9071 -0.5951 +31576TIP3 H150120 1.647 3.115 0.478 1.1586 2.9078 -2.1722 +31576TIP3 H250121 1.701 3.024 0.370 -1.3348 -0.7177 -0.5764 +31577TIP3 OH250122 7.484 10.375 20.695 0.5073 -0.4597 -0.2185 +31577TIP3 H150123 7.550 10.321 20.738 0.1243 0.1324 1.1680 +31577TIP3 H250124 7.490 10.460 20.739 0.9201 0.5825 -2.1668 +31578TIP3 OH250125 5.235 8.251 2.214 -0.7437 0.2178 0.2564 +31578TIP3 H150126 5.151 8.297 2.210 0.1188 1.8117 -0.1425 +31578TIP3 H250127 5.283 8.282 2.138 -0.2085 -1.5826 -0.1910 +31579TIP3 OH250128 4.863 9.525 20.427 -0.1475 0.1533 -0.5913 +31579TIP3 H150129 4.869 9.532 20.332 0.7155 0.3624 -0.5347 +31579TIP3 H250130 4.834 9.612 20.456 1.7416 0.8189 -0.5314 +31580TIP3 OH250131 3.603 6.835 3.400 0.9274 0.3455 0.2407 +31580TIP3 H150132 3.561 6.916 3.373 0.8658 1.1696 2.5858 +31580TIP3 H250133 3.672 6.821 3.335 -0.1422 1.3356 -1.1625 +31581TIP3 OH250134 6.946 1.910 18.700 0.5374 0.2762 0.7810 +31581TIP3 H150135 6.910 1.973 18.763 -0.0319 0.2053 0.5327 +31581TIP3 H250136 6.960 1.961 18.620 -1.5809 -0.2458 0.0060 +31582TIP3 OH250137 2.459 6.545 2.344 0.8981 -0.8007 0.2288 +31582TIP3 H150138 2.544 6.586 2.354 1.2931 -1.5600 0.0596 +31582TIP3 H250139 2.435 6.561 2.252 0.0503 0.9054 0.7085 +31583TIP3 OH250140 0.969 8.143 22.634 -0.0016 -0.1778 -0.3782 +31583TIP3 H150141 0.997 8.101 22.715 -2.1446 -1.1806 -0.1000 +31583TIP3 H250142 1.048 8.188 22.602 1.4444 -1.4987 1.1412 +31584TIP3 OH250143 8.463 5.197 1.069 -0.1633 0.0846 0.2361 +31584TIP3 H150144 8.492 5.190 1.160 -0.7974 -0.5890 0.3985 +31584TIP3 H250145 8.412 5.278 1.067 0.6289 0.5982 0.2462 +31585TIP3 OH250146 4.925 11.399 23.387 -0.0420 -0.0778 -0.0723 +31585TIP3 H150147 4.964 11.458 23.451 0.9727 -1.2223 0.4261 +31585TIP3 H250148 4.975 11.413 23.307 -0.1384 0.1063 -0.0990 +31586TIP3 OH250149 2.837 3.859 1.114 0.3188 -0.2994 0.1515 +31586TIP3 H150150 2.888 3.930 1.152 0.3096 0.0762 -0.5193 +31586TIP3 H250151 2.814 3.803 1.188 2.1845 -0.7956 0.4027 +31587TIP3 OH250152 3.702 3.521 3.439 -0.1395 -0.2715 -0.0942 +31587TIP3 H150153 3.786 3.478 3.457 1.3662 2.1496 -0.8943 +31587TIP3 H250154 3.656 3.519 3.523 1.2533 -0.5764 0.6978 +31588TIP3 OH250155 7.991 3.349 1.301 0.2357 0.3786 -0.0499 +31588TIP3 H150156 7.951 3.301 1.228 -0.6637 1.0798 -0.0341 +31588TIP3 H250157 8.054 3.408 1.259 -0.7389 1.2420 -0.3424 +31589TIP3 OH250158 4.272 7.152 4.339 0.0358 0.9582 -0.2913 +31589TIP3 H150159 4.307 7.191 4.420 1.1829 0.1437 -0.3657 +31589TIP3 H250160 4.272 7.058 4.356 1.9967 0.6146 -1.8357 +31590TIP3 OH250161 9.268 2.571 7.541 -0.6390 0.4890 -0.2735 +31590TIP3 H150162 9.216 2.567 7.622 -1.3207 0.7466 -0.6934 +31590TIP3 H250163 9.313 2.655 7.546 1.0333 -0.4097 0.8580 +31591TIP3 OH250164 1.067 9.226 3.205 -0.4550 0.1866 0.7551 +31591TIP3 H150165 0.982 9.252 3.169 -0.8101 0.2503 1.6097 +31591TIP3 H250166 1.052 9.219 3.299 0.3806 -0.2372 0.8685 +31592TIP3 OH250167 6.658 0.981 22.807 0.0129 0.0052 0.7216 +31592TIP3 H150168 6.659 1.041 22.732 -1.0804 0.5283 1.1054 +31592TIP3 H250169 6.749 0.977 22.836 0.3346 0.3333 -0.2042 +31593TIP3 OH250170 5.238 5.606 20.883 -0.3987 0.0756 0.5299 +31593TIP3 H150171 5.310 5.566 20.835 -0.0057 0.7815 0.5063 +31593TIP3 H250172 5.199 5.667 20.821 -0.1091 0.7378 0.9829 +31594TIP3 OH250173 1.517 3.626 19.741 0.3878 -0.4324 -0.2143 +31594TIP3 H150174 1.427 3.602 19.761 0.4705 -1.0824 -0.6041 +31594TIP3 H250175 1.569 3.584 19.810 0.5177 -1.2461 -0.8007 +31595TIP3 OH250176 0.350 3.583 19.434 -0.0653 0.4328 -0.1442 +31595TIP3 H150177 0.275 3.532 19.404 0.1915 0.3141 -0.5853 +31595TIP3 H250178 0.420 3.519 19.443 -0.0671 0.5049 0.4812 +31596TIP3 OH250179 11.714 1.638 1.062 0.2125 0.0128 0.4265 +31596TIP3 H150180 11.686 1.577 1.131 0.9767 1.7288 2.3818 +31596TIP3 H250181 11.646 1.706 1.061 0.3130 0.1108 -0.3860 +31597TIP3 OH250182 10.304 2.094 21.279 -0.4385 -0.1728 -0.0500 +31597TIP3 H150183 10.277 2.173 21.325 -1.7830 0.1794 -1.3924 +31597TIP3 H250184 10.388 2.070 21.320 0.5540 2.5345 -0.3177 +31598TIP3 OH250185 11.092 6.368 23.539 0.3589 -0.2321 -0.0845 +31598TIP3 H150186 11.158 6.437 23.546 -1.3304 1.3688 1.0716 +31598TIP3 H250187 11.123 6.299 23.598 1.7015 -0.1736 -0.6805 +31599TIP3 OH250188 5.343 4.074 21.372 0.1418 0.5756 -0.0749 +31599TIP3 H150189 5.385 4.076 21.458 -1.2606 -0.2359 0.6575 +31599TIP3 H250190 5.261 4.027 21.386 -0.7143 1.5299 -1.5965 +31600TIP3 OH250191 2.922 9.823 23.480 0.3100 0.4408 -0.7624 +31600TIP3 H150192 3.017 9.814 23.477 0.4765 1.5645 0.1957 +31600TIP3 H250193 2.897 9.786 23.565 0.5390 4.4853 1.3162 +31601TIP3 OH250194 2.390 7.340 0.726 -0.8160 0.2187 0.1057 +31601TIP3 H150195 2.314 7.287 0.701 -0.4913 0.4562 -1.5096 +31601TIP3 H250196 2.376 7.424 0.682 0.7475 -0.0010 -0.8761 +31602TIP3 OH250197 1.638 8.845 23.474 1.0233 -0.0765 0.1584 +31602TIP3 H150198 1.681 8.787 23.411 1.2076 0.8642 -0.5954 +31602TIP3 H250199 1.545 8.826 23.465 1.1200 -0.6184 0.2862 +31603TIP3 OH250200 0.168 2.397 22.982 -0.2799 0.0309 0.0711 +31603TIP3 H150201 0.103 2.435 23.041 -0.6589 -1.2790 0.5211 +31603TIP3 H250202 0.250 2.440 23.007 -0.7419 0.7600 0.3620 +31604TIP3 OH250203 2.520 11.349 22.115 -0.2027 -0.1179 0.2654 +31604TIP3 H150204 2.510 11.386 22.028 5.2210 -3.3373 -2.2212 +31604TIP3 H250205 2.571 11.413 22.164 2.1537 -0.7115 -1.2528 +31605TIP3 OH250206 7.051 2.593 22.427 -0.7106 -0.0686 0.2283 +31605TIP3 H150207 7.130 2.646 22.415 -0.8479 -0.0270 -0.5116 +31605TIP3 H250208 7.044 2.541 22.347 -1.1123 -0.5038 0.5389 +31606TIP3 OH250209 10.808 6.145 22.691 -0.0139 0.1335 -0.1395 +31606TIP3 H150210 10.803 6.095 22.773 0.3401 0.2901 -0.0176 +31606TIP3 H250211 10.901 6.141 22.666 -0.2073 -0.3417 -0.8050 +31607TIP3 OH250212 5.944 11.648 22.446 -0.0493 0.0451 0.3845 +31607TIP3 H150213 5.882 11.588 22.486 1.7009 -3.1689 -1.3719 +31607TIP3 H250214 5.891 11.700 22.384 -1.3017 -1.2588 0.3137 +31608TIP3 OH250215 4.234 10.686 2.735 0.1294 -0.4204 0.1060 +31608TIP3 H150216 4.299 10.669 2.803 -0.2073 -2.6828 -0.0613 +31608TIP3 H250217 4.151 10.690 2.781 0.0914 -0.1881 0.0196 +31609TIP3 OH250218 3.095 9.053 23.529 0.0797 -0.3650 -0.4133 +31609TIP3 H150219 3.138 9.066 23.445 -1.6778 0.1809 -1.2872 +31609TIP3 H250220 3.013 9.008 23.506 -1.9091 2.4636 0.5495 +31610TIP3 OH250221 4.810 9.542 18.851 -0.5800 -0.4569 -0.1862 +31610TIP3 H150222 4.715 9.544 18.839 -1.2024 -2.1468 3.2195 +31610TIP3 H250223 4.832 9.629 18.885 -0.8429 -0.0219 -1.0935 +31611TIP3 OH250224 0.278 7.698 3.434 -0.1204 0.3836 -0.1394 +31611TIP3 H150225 0.371 7.714 3.419 0.4842 -0.0044 2.7789 +31611TIP3 H250226 0.255 7.755 3.507 -2.1202 0.1745 -0.5348 +31612TIP3 OH250227 3.855 3.025 22.273 -0.3146 0.6339 0.4394 +31612TIP3 H150228 3.785 3.048 22.212 -0.3220 0.5434 0.4123 +31612TIP3 H250229 3.924 3.089 22.256 0.4419 -0.4957 -0.9657 +31613TIP3 OH250230 8.091 11.154 0.746 -0.1319 -0.1492 0.1374 +31613TIP3 H150231 8.109 11.245 0.725 1.8145 -0.6122 -0.4038 +31613TIP3 H250232 8.000 11.140 0.719 0.0068 1.2459 -1.1502 +31614TIP3 OH250233 5.096 1.954 2.697 0.3251 0.1483 -0.6893 +31614TIP3 H150234 5.156 2.028 2.708 -0.4302 0.8212 -0.9563 +31614TIP3 H250235 5.019 1.992 2.653 0.2645 -0.9680 -1.5951 +31615TIP3 OH250236 1.406 8.320 3.079 -0.4169 0.2791 0.1677 +31615TIP3 H150237 1.484 8.265 3.069 -0.4958 0.1119 0.4558 +31615TIP3 H250238 1.412 8.355 3.168 -0.2263 0.9602 -0.1133 +31616TIP3 OH250239 0.723 3.311 20.369 0.0114 -0.1887 -0.3029 +31616TIP3 H150240 0.776 3.324 20.290 -0.0309 1.7438 -0.0648 +31616TIP3 H250241 0.655 3.250 20.342 1.7393 -1.9610 -0.8859 +31617TIP3 OH250242 9.991 7.754 21.187 -0.4110 -0.4073 -0.1782 +31617TIP3 H150243 9.966 7.830 21.240 1.2434 1.2534 -1.6702 +31617TIP3 H250244 9.922 7.746 21.121 0.0618 0.6363 -0.8141 +31618TIP3 OH250245 7.646 1.625 3.110 -0.2160 -0.0409 -0.5134 +31618TIP3 H150246 7.679 1.547 3.155 0.3668 1.2657 1.4715 +31618TIP3 H250247 7.557 1.602 3.085 0.7055 -2.1414 -2.1439 +31619TIP3 OH250248 4.972 6.213 22.505 -0.0951 0.4549 -0.0010 +31619TIP3 H150249 5.034 6.244 22.439 -1.5734 0.2864 -1.5409 +31619TIP3 H250250 4.961 6.288 22.564 1.8594 0.3355 0.5741 +31620TIP3 OH250251 3.544 1.263 0.926 0.1157 0.0629 -0.0591 +31620TIP3 H150252 3.475 1.236 0.987 0.7446 -0.0891 0.6045 +31620TIP3 H250253 3.581 1.342 0.965 1.5516 -0.8837 0.5886 +31621TIP3 OH250254 6.543 10.586 22.703 -0.1033 0.3255 0.1189 +31621TIP3 H150255 6.486 10.512 22.725 -0.1145 1.0924 2.9796 +31621TIP3 H250256 6.496 10.632 22.633 -1.0621 -1.2299 -0.3157 +31622TIP3 OH250257 10.207 8.126 22.087 -0.1293 -0.2586 0.4600 +31622TIP3 H150258 10.272 8.147 22.020 0.6787 -0.0258 1.2967 +31622TIP3 H250259 10.175 8.211 22.117 -0.1338 -0.3475 0.7093 +31623TIP3 OH250260 1.079 2.093 4.001 -0.3297 0.6241 -0.1923 +31623TIP3 H150261 1.054 2.182 4.024 -1.8718 0.1881 -0.0768 +31623TIP3 H250262 1.095 2.050 4.086 -1.8524 0.1819 -0.1029 +31624TIP3 OH250263 4.410 1.478 0.374 0.2664 0.0836 0.1804 +31624TIP3 H150264 4.336 1.426 0.342 0.7066 0.1545 -0.9931 +31624TIP3 H250265 4.454 1.420 0.436 0.7134 -0.9458 -1.0535 +31625TIP3 OH250266 11.474 8.602 21.330 -0.5638 0.2073 -0.6293 +31625TIP3 H150267 11.462 8.536 21.262 -0.7866 0.9081 -1.2800 +31625TIP3 H250268 11.394 8.596 21.382 -1.3092 1.0431 -1.6406 +31626TIP3 OH250269 7.631 4.082 3.910 -0.0316 0.0401 0.4379 +31626TIP3 H150270 7.611 3.989 3.904 0.6501 -0.0413 -1.0370 +31626TIP3 H250271 7.569 4.116 3.974 -2.3903 -0.8700 -1.2160 +31627TIP3 OH250272 8.327 0.425 22.355 -0.6249 -0.0783 0.1010 +31627TIP3 H150273 8.378 0.432 22.274 -2.2331 0.4749 -0.9254 +31627TIP3 H250274 8.288 0.338 22.352 -0.8407 0.0139 0.1719 +31628TIP3 OH250275 7.365 10.510 20.953 0.1297 0.5204 -0.3723 +31628TIP3 H150276 7.453 10.547 20.950 -0.1570 1.4166 1.0126 +31628TIP3 H250277 7.360 10.467 21.038 -0.4193 -0.4618 -0.8903 +31629TIP3 OH250278 9.983 6.553 3.224 0.1383 0.5727 -0.5351 +31629TIP3 H150279 10.016 6.471 3.262 -0.2081 0.9040 0.5304 +31629TIP3 H250280 9.963 6.531 3.133 0.3552 -0.4412 -0.3563 +31630TIP3 OH250281 0.238 0.062 23.442 -0.0248 0.2042 0.0662 +31630TIP3 H150282 0.272 0.122 23.376 1.4036 -0.2762 0.3327 +31630TIP3 H250283 0.158 0.026 23.403 -0.9506 2.2757 -0.0759 +31631TIP3 OH250284 2.982 0.942 3.564 0.4457 0.2420 0.4076 +31631TIP3 H150285 3.069 0.978 3.547 0.0290 1.5022 0.8079 +31631TIP3 H250286 2.921 1.004 3.522 -0.2973 0.0496 1.1622 +31632TIP3 OH250287 5.069 2.821 3.653 -0.4644 -0.0666 0.1436 +31632TIP3 H150288 5.037 2.748 3.600 0.7298 -0.7467 0.3362 +31632TIP3 H250289 5.149 2.849 3.611 -0.9159 1.1766 0.0614 +31633TIP3 OH250290 0.365 6.372 18.975 -0.7066 -0.7342 -0.2518 +31633TIP3 H150291 0.275 6.405 18.971 -0.4263 0.1358 0.4045 +31633TIP3 H250292 0.373 6.338 19.065 -0.0452 0.2050 0.0605 +31634TIP3 OH250293 4.112 0.676 1.481 0.0069 0.1784 0.2467 +31634TIP3 H150294 4.191 0.631 1.511 0.0684 -0.0984 -0.3098 +31634TIP3 H250295 4.104 0.752 1.538 -0.4284 -0.8504 1.5979 +31635TIP3 OH250296 9.837 5.381 22.260 0.1014 -0.1787 -0.0205 +31635TIP3 H150297 9.830 5.450 22.193 -3.1878 -0.1809 0.1448 +31635TIP3 H250298 9.816 5.301 22.213 -1.5693 -0.2730 0.8321 +31636TIP3 OH250299 0.756 4.008 21.558 -0.5766 -0.2028 -0.1880 +31636TIP3 H150300 0.740 4.083 21.501 -1.2446 -0.1361 0.0841 +31636TIP3 H250301 0.785 4.046 21.641 2.9243 -0.3374 -1.1763 +31637TIP3 OH250302 2.030 10.384 20.865 0.5811 -0.2242 0.3105 +31637TIP3 H150303 2.027 10.450 20.935 -2.4525 0.4078 -0.2652 +31637TIP3 H250304 2.005 10.432 20.786 0.9193 -1.5547 -0.6389 +31638TIP3 OH250305 4.400 10.761 22.762 0.3339 1.0155 -0.3361 +31638TIP3 H150306 4.419 10.849 22.728 3.4945 0.7712 0.4813 +31638TIP3 H250307 4.311 10.767 22.795 0.5123 4.0119 -0.1336 +31639TIP3 OH250308 3.064 9.677 21.901 -0.4000 0.7171 -0.1824 +31639TIP3 H150309 3.077 9.583 21.913 -1.9975 0.4243 -0.5707 +31639TIP3 H250310 3.123 9.701 21.830 -0.1822 -0.0343 -0.2594 +31640TIP3 OH250311 10.793 7.010 3.609 -0.7649 -0.2905 0.0338 +31640TIP3 H150312 10.745 7.040 3.533 0.1557 2.7694 0.5117 +31640TIP3 H250313 10.884 7.034 3.591 0.2763 -3.5119 0.2860 +31641TIP3 OH250314 4.336 6.788 1.029 0.0460 -0.1568 -0.0558 +31641TIP3 H150315 4.310 6.717 0.971 0.0260 0.2575 -0.5634 +31641TIP3 H250316 4.267 6.854 1.018 0.2226 0.0673 0.1789 +31642TIP3 OH250317 1.513 0.140 2.497 -0.1223 -0.1042 0.1940 +31642TIP3 H150318 1.564 0.077 2.446 1.3275 0.8445 0.4014 +31642TIP3 H250319 1.424 0.133 2.463 0.0777 -1.9858 -0.0365 +31643TIP3 OH250320 0.602 10.804 22.498 0.2545 0.5826 0.1263 +31643TIP3 H150321 0.632 10.785 22.409 -1.7100 1.9221 -0.8785 +31643TIP3 H250322 0.625 10.725 22.548 -1.0921 -1.4322 -2.2138 +31644TIP3 OH250323 9.489 8.325 23.394 0.0706 0.3703 0.3113 +31644TIP3 H150324 9.555 8.378 23.440 1.6692 -1.1370 -0.1284 +31644TIP3 H250325 9.461 8.380 23.321 0.9688 0.9910 0.4100 +31645TIP3 OH250326 4.503 9.920 4.651 0.3552 0.0192 -0.7680 +31645TIP3 H150327 4.475 10.006 4.683 1.6605 0.6724 -1.3168 +31645TIP3 H250328 4.447 9.904 4.575 -2.9213 -1.6317 1.7142 +31646TIP3 OH250329 1.912 2.772 22.036 0.2173 -0.3025 0.5281 +31646TIP3 H150330 1.930 2.749 21.945 0.6134 -1.3882 0.8730 +31646TIP3 H250331 1.993 2.812 22.067 -0.0150 0.3370 0.3288 +31647TIP3 OH250332 6.358 7.026 1.783 0.3565 0.2396 -0.4918 +31647TIP3 H150333 6.299 6.950 1.791 0.7162 -0.1297 -1.2794 +31647TIP3 H250334 6.319 7.080 1.714 -1.7104 2.4826 2.1783 +31648TIP3 OH250335 5.873 10.205 1.646 -0.2701 0.2559 -0.0151 +31648TIP3 H150336 5.822 10.233 1.722 0.2888 -2.3614 1.4524 +31648TIP3 H250337 5.964 10.215 1.674 -0.0423 -0.0172 -0.6352 +31649TIP3 OH250338 7.481 11.639 4.534 -0.0127 0.2941 0.1180 +31649TIP3 H150339 7.458 11.575 4.601 0.3609 1.1872 1.1212 +31649TIP3 H250340 7.397 11.662 4.493 -0.1802 -0.5997 -0.0563 +31650TIP3 OH250341 5.106 8.759 2.617 -0.8441 -0.0470 0.1229 +31650TIP3 H150342 5.111 8.673 2.574 -1.0848 -0.4034 0.7924 +31650TIP3 H250343 5.162 8.815 2.564 -0.3826 -0.7128 -0.1096 +31651TIP3 OH250344 2.240 0.011 21.228 0.1193 0.8163 0.4318 +31651TIP3 H150345 2.271 0.012 21.138 -0.6802 1.9996 0.1501 +31651TIP3 H250346 2.189 0.091 21.237 -1.5500 -0.2739 1.3110 +31652TIP3 OH250347 2.563 10.217 22.482 0.7411 -0.2565 0.4294 +31652TIP3 H150348 2.554 10.229 22.577 -1.7309 0.2265 0.1894 +31652TIP3 H250349 2.543 10.303 22.445 0.8742 -0.6464 -0.5753 +31653TIP3 OH250350 9.984 0.858 1.943 -0.1614 -0.3984 0.2998 +31653TIP3 H150351 10.040 0.780 1.950 -0.7773 -0.7914 0.9193 +31653TIP3 H250352 9.943 0.850 1.857 0.7598 -0.0787 -0.1853 +31654TIP3 OH250353 10.582 0.962 20.367 -0.0591 -0.0624 -0.3264 +31654TIP3 H150354 10.550 0.940 20.454 -0.4605 -0.4194 -0.5593 +31654TIP3 H250355 10.520 0.921 20.307 -0.0776 0.6116 -0.7817 +31655TIP3 OH250356 10.538 9.780 1.534 0.2669 0.6631 0.3004 +31655TIP3 H150357 10.510 9.692 1.508 0.2415 0.4314 1.0677 +31655TIP3 H250358 10.595 9.810 1.463 -2.4207 1.4397 -1.6750 +31656TIP3 OH250359 6.476 2.423 2.426 -0.0422 -0.3603 0.0536 +31656TIP3 H150360 6.422 2.431 2.347 0.1948 -1.8440 -0.2845 +31656TIP3 H250361 6.414 2.425 2.499 -0.3312 0.2715 -0.2044 +31657TIP3 OH250362 3.111 4.812 21.816 -0.1475 0.2631 -0.2689 +31657TIP3 H150363 3.078 4.734 21.861 0.8891 -1.1360 -1.8247 +31657TIP3 H250364 3.205 4.812 21.834 -0.0782 0.9729 -0.5902 +31658TIP3 OH250365 4.647 1.785 4.123 -0.2590 -0.1904 -0.1219 +31658TIP3 H150366 4.586 1.718 4.153 -0.1518 -0.5626 -0.7285 +31658TIP3 H250367 4.671 1.759 4.034 -0.0267 0.5162 -0.2778 +31659TIP3 OH250368 4.472 7.702 0.179 -0.1974 0.2327 0.2603 +31659TIP3 H150369 4.380 7.731 0.183 -1.3993 -2.9478 -1.2348 +31659TIP3 H250370 4.486 7.682 0.086 3.0221 3.2502 -0.1097 +31660TIP3 OH250371 10.765 5.115 19.422 0.0838 -0.3888 -0.1074 +31660TIP3 H150372 10.706 5.065 19.365 -0.0587 0.5893 -0.8381 +31660TIP3 H250373 10.713 5.190 19.449 1.0525 0.6004 -0.9276 +31661TIP3 OH250374 11.219 1.883 0.225 -0.5009 -0.9361 0.1205 +31661TIP3 H150375 11.156 1.954 0.233 0.3771 -0.3124 1.9656 +31661TIP3 H250376 11.183 1.813 0.280 1.0839 0.0018 2.5312 +31662TIP3 OH250377 2.359 5.451 19.768 -0.1447 -0.2554 -0.0083 +31662TIP3 H150378 2.363 5.368 19.815 0.2334 0.0081 0.4242 +31662TIP3 H250379 2.380 5.518 19.833 -1.0350 0.2427 -0.2080 +31663TIP3 OH250380 10.554 5.227 19.234 -0.1717 -0.0335 0.3354 +31663TIP3 H150381 10.467 5.243 19.196 -1.3848 -0.5207 2.6517 +31663TIP3 H250382 10.564 5.132 19.230 -0.5892 -0.1590 1.6295 +31664TIP3 OH250383 10.782 11.599 20.358 0.3866 -0.1941 -0.1785 +31664TIP3 H150384 10.867 11.644 20.354 -0.3137 1.1646 -0.4309 +31664TIP3 H250385 10.747 11.607 20.269 -0.2606 -0.2241 0.0699 +31665TIP3 OH250386 11.630 9.706 4.028 0.0969 -0.6449 0.1824 +31665TIP3 H150387 11.680 9.737 3.953 1.8755 -0.6173 1.3152 +31665TIP3 H250388 11.589 9.785 4.064 0.7171 -0.3505 0.2658 +31666TIP3 OH250389 10.017 4.057 21.358 0.4806 0.1635 0.1697 +31666TIP3 H150390 9.961 4.119 21.312 -1.0034 -1.0160 0.3044 +31666TIP3 H250391 10.096 4.050 21.304 0.9871 2.6006 0.4799 +31667TIP3 OH250392 0.949 2.493 21.541 0.0710 0.5459 -0.5634 +31667TIP3 H150393 1.032 2.541 21.532 0.7658 0.4216 3.3032 +31667TIP3 H250394 0.970 2.421 21.601 -2.6377 -0.0971 -0.2877 +31668TIP3 OH250395 11.026 1.902 0.779 0.2112 -0.2336 -0.1511 +31668TIP3 H150396 11.065 1.987 0.799 -0.1919 0.1793 -1.0900 +31668TIP3 H250397 10.939 1.906 0.820 -0.0386 0.0444 -0.6950 +31669TIP3 OH250398 3.918 8.807 3.980 0.1592 0.3907 0.1750 +31669TIP3 H150399 3.964 8.883 4.016 -2.1771 0.5496 3.1566 +31669TIP3 H250400 3.935 8.812 3.886 0.3984 4.4420 0.2494 +31670TIP3 OH250401 10.896 10.484 22.315 -0.1489 0.4932 0.4412 +31670TIP3 H150402 10.882 10.556 22.253 0.6795 0.4575 0.2027 +31670TIP3 H250403 10.808 10.451 22.333 -0.6870 2.2573 1.3906 +31671TIP3 OH250404 11.260 2.435 0.409 0.2059 0.0529 0.7574 +31671TIP3 H150405 11.209 2.509 0.442 -0.6138 0.2952 -0.9034 +31671TIP3 H250406 11.307 2.402 0.485 0.4710 2.1669 1.5803 +31672TIP3 OH250407 6.906 5.895 1.981 -0.1035 0.0766 -0.2790 +31672TIP3 H150408 6.960 5.912 2.059 1.5838 -0.6203 -1.2597 +31672TIP3 H250409 6.819 5.927 2.006 0.6108 0.7570 1.5447 +31673TIP3 OH250410 1.531 9.342 1.335 0.4490 0.3068 -0.1650 +31673TIP3 H150411 1.503 9.364 1.424 2.8428 -0.5239 0.8887 +31673TIP3 H250412 1.618 9.304 1.347 -0.0708 -1.8857 -2.6749 +31674TIP3 OH250413 9.258 4.526 19.699 -0.2987 0.2232 -0.1897 +31674TIP3 H150414 9.320 4.487 19.761 -0.0244 -0.4093 -0.8498 +31674TIP3 H250415 9.263 4.620 19.717 0.0589 0.0828 0.4916 +31675TIP3 OH250416 5.150 7.470 3.396 -0.7475 -0.0087 0.0042 +31675TIP3 H150417 5.211 7.493 3.466 -1.3060 -0.0011 0.5084 +31675TIP3 H250418 5.077 7.426 3.442 -0.1589 -1.9487 -0.8072 +31676TIP3 OH250419 6.193 0.218 23.384 -0.6420 0.5042 -0.5670 +31676TIP3 H150420 6.206 0.267 23.466 -0.1275 1.6027 -1.2941 +31676TIP3 H250421 6.279 0.184 23.362 -0.7303 0.4186 -0.7793 +31677TIP3 OH250422 3.928 9.584 0.487 -0.0095 -0.2760 -0.2565 +31677TIP3 H150423 3.902 9.662 0.438 -0.4857 -0.2025 0.1093 +31677TIP3 H250424 3.907 9.605 0.578 -1.4308 -1.3665 -0.3149 +31678TIP3 OH250425 1.660 7.286 0.328 -0.1731 -0.1165 -0.4238 +31678TIP3 H150426 1.666 7.370 0.284 0.1635 -0.7029 -1.5369 +31678TIP3 H250427 1.574 7.253 0.305 0.2302 -0.6884 -1.1547 +31679TIP3 OH250428 10.916 2.616 22.674 -0.0801 0.6625 0.1009 +31679TIP3 H150429 10.836 2.628 22.725 -1.7931 -3.1747 -1.2931 +31679TIP3 H250430 10.970 2.559 22.729 0.3936 0.8115 -0.2044 +31680TIP3 OH250431 4.644 5.230 0.346 0.4854 0.1609 0.0855 +31680TIP3 H150432 4.564 5.271 0.314 0.6345 0.1116 -0.3509 +31680TIP3 H250433 4.613 5.153 0.394 0.2358 0.5084 0.4969 +31681TIP3 OH250434 4.855 3.377 20.148 -0.3348 0.1410 -0.4092 +31681TIP3 H150435 4.894 3.296 20.114 1.2406 0.4186 0.6235 +31681TIP3 H250436 4.761 3.366 20.134 -0.1521 -1.8404 -0.3768 +31682TIP3 OH250437 11.555 5.416 20.052 -0.2871 0.1203 0.5580 +31682TIP3 H150438 11.565 5.345 19.990 -2.6375 -1.1470 1.4762 +31682TIP3 H250439 11.608 5.390 20.127 -1.7907 -1.2035 1.2360 +31683TIP3 OH250440 6.852 6.317 1.443 -0.2883 0.6090 0.1970 +31683TIP3 H150441 6.929 6.261 1.437 -1.6312 -1.1864 -1.8805 +31683TIP3 H250442 6.886 6.404 1.461 1.9767 -0.6099 2.3267 +31684TIP3 OH250443 9.777 1.164 3.972 0.4881 0.6816 0.7563 +31684TIP3 H150444 9.748 1.078 4.001 -1.0339 0.9861 0.2011 +31684TIP3 H250445 9.843 1.146 3.905 -0.1630 -0.0569 0.3067 +31685TIP3 OH250446 7.487 3.496 21.487 0.4009 0.5036 -0.2771 +31685TIP3 H150447 7.424 3.515 21.557 -0.0212 -1.2347 -0.1422 +31685TIP3 H250448 7.434 3.489 21.408 0.5089 -0.1617 -0.2994 +31686TIP3 OH250449 11.419 1.164 20.010 0.1522 0.1223 -0.3370 +31686TIP3 H150450 11.431 1.086 20.064 0.4547 -0.2704 -0.9656 +31686TIP3 H250451 11.502 1.175 19.964 0.3264 1.1643 0.1806 +31687TIP3 OH250452 9.883 3.424 20.601 -0.3289 -0.0096 0.4445 +31687TIP3 H150453 9.788 3.421 20.602 -0.3492 0.0715 -0.2734 +31687TIP3 H250454 9.910 3.354 20.660 -0.8430 -1.2534 -0.7159 +31688TIP3 OH250455 9.768 3.775 1.328 -0.2278 0.6673 0.3884 +31688TIP3 H150456 9.683 3.806 1.298 -0.3937 1.0302 1.2111 +31688TIP3 H250457 9.825 3.851 1.322 0.3821 0.1344 -1.3361 +31689TIP3 OH250458 1.881 6.215 20.628 0.0233 -0.4847 -0.1905 +31689TIP3 H150459 1.956 6.262 20.664 1.4426 -1.4698 -1.6676 +31689TIP3 H250460 1.827 6.282 20.587 -0.7977 0.4465 2.2482 +31690TIP3 OH250461 5.046 9.023 2.536 0.0410 -0.3580 -0.6312 +31690TIP3 H150462 5.054 9.101 2.591 -0.4589 -0.4268 -0.4555 +31690TIP3 H250463 5.136 8.991 2.526 -0.0140 -1.5569 1.9145 +31691TIP3 OH250464 6.356 0.771 23.373 -0.1692 -0.6205 -0.1193 +31691TIP3 H150465 6.316 0.722 23.301 0.1142 -0.4390 -0.4091 +31691TIP3 H250466 6.447 0.785 23.344 -0.3698 0.4887 -0.2633 +31692TIP3 OH250467 3.166 3.868 21.143 -0.2704 0.0040 -0.0094 +31692TIP3 H150468 3.099 3.826 21.088 0.9545 -1.6704 -0.2901 +31692TIP3 H250469 3.248 3.850 21.098 0.6147 -0.0931 1.5858 +31693TIP3 OH250470 9.225 9.772 22.213 0.2253 0.1202 -0.0157 +31693TIP3 H150471 9.279 9.843 22.177 0.1233 -0.1089 -0.6341 +31693TIP3 H250472 9.269 9.692 22.185 0.4106 -0.0635 0.7919 +31694TIP3 OH250473 11.663 11.634 23.086 0.6696 -0.5061 0.1931 +31694TIP3 H150474 11.668 11.550 23.042 1.2255 0.0832 -0.8867 +31694TIP3 H250475 11.579 11.671 23.058 -0.0055 -1.0777 1.3885 +31695TIP3 OH250476 0.325 0.396 2.325 -0.0218 -0.2889 0.2515 +31695TIP3 H150477 0.289 0.364 2.407 0.8970 -1.0331 0.3839 +31695TIP3 H250478 0.381 0.325 2.293 -0.5663 -0.1289 -1.1598 +31696TIP3 OH250479 1.826 0.771 2.637 0.2043 -0.1399 0.1280 +31696TIP3 H150480 1.747 0.781 2.690 -2.0469 2.5526 -3.3013 +31696TIP3 H250481 1.871 0.855 2.645 -0.1799 0.3295 -2.0191 +31697TIP3 OH250482 9.701 11.080 21.224 -0.2871 0.5712 0.0795 +31697TIP3 H150483 9.754 11.059 21.147 -0.0690 1.4427 -0.0160 +31697TIP3 H250484 9.649 11.156 21.197 -0.5734 0.5724 0.6267 +31698TIP3 OH250485 3.136 9.193 21.615 0.2433 0.3085 -0.0086 +31698TIP3 H150486 3.096 9.132 21.677 2.0035 -0.2442 0.6345 +31698TIP3 H250487 3.096 9.170 21.531 0.0518 -1.0025 0.4104 +31699TIP3 OH250488 8.453 0.451 22.082 -0.2060 -0.0337 -0.5785 +31699TIP3 H150489 8.383 0.387 22.071 -0.3330 0.2575 -1.5714 +31699TIP3 H250490 8.533 0.400 22.078 -0.3409 -0.2866 -0.0978 +31700TIP3 OH250491 4.231 6.472 0.581 -0.4722 -0.0620 -0.0861 +31700TIP3 H150492 4.297 6.423 0.532 -0.5683 0.2637 -0.5480 +31700TIP3 H250493 4.160 6.410 0.596 -0.7783 0.0465 -1.0388 +31701TIP3 OH250494 1.759 2.979 19.758 0.0147 -0.4321 0.5838 +31701TIP3 H150495 1.741 3.007 19.668 1.4280 0.3262 0.5115 +31701TIP3 H250496 1.766 2.884 19.753 -1.3465 -0.5302 0.1759 +31702TIP3 OH250497 4.948 2.549 23.588 -0.0646 0.2811 0.6545 +31702TIP3 H150498 4.873 2.565 23.532 0.3561 -0.2437 -0.0798 +31702TIP3 H250499 4.975 2.460 23.568 -0.3542 -0.2090 2.2495 +31703TIP3 OH250500 7.328 8.314 20.473 0.3945 -0.2923 -0.3335 +31703TIP3 H150501 7.283 8.342 20.394 2.1477 -1.0583 -1.6655 +31703TIP3 H250502 7.282 8.236 20.502 1.2407 -1.5114 -2.1109 +31704TIP3 OH250503 8.355 9.715 1.724 0.1876 -0.1042 -0.5007 +31704TIP3 H150504 8.274 9.708 1.773 0.4892 -0.0377 0.0113 +31704TIP3 H250505 8.350 9.800 1.680 -0.0144 -0.0995 -0.4671 +31705TIP3 OH250506 3.457 10.349 21.198 -0.1297 -0.2226 0.3044 +31705TIP3 H150507 3.411 10.404 21.134 -0.9454 1.0734 1.9217 +31705TIP3 H250508 3.388 10.313 21.253 0.5938 -0.8018 0.8538 +31706TIP3 OH250509 1.628 6.100 23.291 -0.0382 0.1106 -0.2799 +31706TIP3 H150510 1.662 6.011 23.290 -1.1987 -0.3909 0.9250 +31706TIP3 H250511 1.564 6.102 23.220 0.9029 0.4035 -1.1465 +31707TIP3 OH250512 6.565 4.190 0.063 0.1948 0.3523 -0.7315 +31707TIP3 H150513 6.471 4.196 0.076 0.3536 -0.6072 1.3733 +31707TIP3 H250514 6.602 4.258 0.119 0.7445 1.2056 -2.1012 +31708TIP3 OH250515 6.090 6.626 1.588 0.3703 -0.0822 -1.5208 +31708TIP3 H150516 6.124 6.673 1.512 0.8118 1.5444 -0.3873 +31708TIP3 H250517 6.168 6.590 1.630 0.5544 1.6571 -0.2097 +31709TIP3 OH250518 8.494 3.759 23.110 -0.4303 -0.1079 0.2469 +31709TIP3 H150519 8.506 3.771 23.204 -1.6289 2.8915 0.1432 +31709TIP3 H250520 8.573 3.795 23.071 -0.4730 -0.2160 0.0589 +31710TIP3 OH250521 10.125 1.566 22.599 -0.7660 -0.5429 0.1517 +31710TIP3 H150522 10.113 1.652 22.638 0.9910 0.2210 -0.8665 +31710TIP3 H250523 10.189 1.523 22.656 -0.3507 -0.5083 -0.2840 +31711TIP3 OH250524 9.084 7.125 23.023 -0.1730 -0.0459 -0.0872 +31711TIP3 H150525 9.056 7.139 23.114 -0.1319 0.8303 -0.2051 +31711TIP3 H250526 9.155 7.188 23.010 2.1519 -2.3951 0.3071 +31712TIP3 OH250527 10.789 2.826 3.322 0.2526 -0.0858 -0.3876 +31712TIP3 H150528 10.709 2.776 3.336 0.2790 0.3365 1.5451 +31712TIP3 H250529 10.852 2.762 3.288 -1.0040 -0.3025 -2.5201 +31713TIP3 OH250530 6.819 11.667 2.601 -0.3749 0.6209 0.0660 +31713TIP3 H150531 6.896 11.619 2.572 -1.5249 -0.6278 -1.0729 +31713TIP3 H250532 6.799 11.631 2.688 1.1459 2.0284 1.0676 +31714TIP3 OH250533 7.428 6.782 1.308 0.1910 -0.6076 -0.0317 +31714TIP3 H150534 7.385 6.858 1.347 -0.3106 -0.8763 -0.0498 +31714TIP3 H250535 7.511 6.775 1.355 0.9129 0.8325 -1.0483 +31715TIP3 OH250536 0.148 1.664 21.975 -0.1687 0.2497 -0.1098 +31715TIP3 H150537 0.139 1.595 22.042 0.4963 -1.0327 -1.2844 +31715TIP3 H250538 0.220 1.718 22.007 2.6902 -2.4456 -1.3950 +31716TIP3 OH250539 1.814 11.361 1.250 -0.1535 0.6711 -0.2252 +31716TIP3 H150540 1.842 11.356 1.341 -0.8911 -0.0939 -0.0247 +31716TIP3 H250541 1.893 11.386 1.202 0.8919 -1.3458 0.3274 +31717TIP3 OH250542 8.482 4.309 1.580 0.4874 0.0395 0.5129 +31717TIP3 H150543 8.500 4.401 1.560 0.4100 0.1120 0.7822 +31717TIP3 H250544 8.533 4.291 1.659 -0.0510 0.0450 0.8658 +31718TIP3 OH250545 9.304 2.311 21.612 -0.4867 0.2809 0.0306 +31718TIP3 H150546 9.377 2.348 21.662 -0.3122 2.0623 -1.4311 +31718TIP3 H250547 9.228 2.362 21.640 -0.7064 0.1192 -0.2682 +31719TIP3 OH250548 1.913 3.070 2.464 0.0311 -0.0809 -0.0779 +31719TIP3 H150549 1.965 3.145 2.434 -0.1366 0.5193 1.0632 +31719TIP3 H250550 1.939 2.999 2.406 0.4603 0.7689 -0.9642 +31720TIP3 OH250551 2.789 2.854 20.833 0.2442 -0.0315 0.1806 +31720TIP3 H150552 2.883 2.834 20.834 0.1419 -0.9265 -1.9434 +31720TIP3 H250553 2.776 2.914 20.906 2.5875 0.6201 0.1321 +31721TIP3 OH250554 8.866 9.597 22.823 0.6429 -0.0655 -0.3362 +31721TIP3 H150555 8.914 9.643 22.892 -0.5131 -0.2369 0.6137 +31721TIP3 H250556 8.801 9.660 22.793 0.1354 -0.5200 -0.1937 +31722TIP3 OH250557 2.366 3.997 23.233 0.0397 -0.2694 0.1429 +31722TIP3 H150558 2.448 4.037 23.263 0.8882 -1.1859 -0.9071 +31722TIP3 H250559 2.370 3.907 23.265 -0.2844 -0.4881 -0.4243 +31723TIP3 OH250560 11.327 7.667 1.550 0.4708 0.0323 -0.1289 +31723TIP3 H150561 11.383 7.595 1.523 1.0581 -0.4775 2.2201 +31723TIP3 H250562 11.325 7.726 1.474 1.4776 -1.5261 -1.4334 +31724TIP3 OH250563 0.678 5.422 20.567 0.1505 -0.1094 -0.1109 +31724TIP3 H150564 0.606 5.359 20.575 1.0108 -1.1026 0.0497 +31724TIP3 H250565 0.736 5.384 20.501 0.2305 0.9963 -0.7060 +31725TIP3 OH250566 11.605 8.375 2.227 0.1186 0.4633 -0.2087 +31725TIP3 H150567 11.536 8.441 2.218 -0.6361 -0.4682 -1.3839 +31725TIP3 H250568 11.674 8.421 2.275 -0.2301 2.2371 -1.3032 +31726TIP3 OH250569 2.892 8.592 22.259 -0.1496 0.2159 0.2215 +31726TIP3 H150570 2.921 8.683 22.247 0.9234 -0.1106 0.2030 +31726TIP3 H250571 2.805 8.599 22.298 -0.3896 1.2585 -0.4600 +31727TIP3 OH250572 2.799 11.380 20.747 0.1554 -0.4107 -0.5994 +31727TIP3 H150573 2.800 11.286 20.733 0.4802 -0.5555 0.3008 +31727TIP3 H250574 2.889 11.408 20.730 0.1294 -0.3140 -0.5796 +31728TIP3 OH250575 9.497 3.262 0.722 -0.4089 0.2105 -0.5622 +31728TIP3 H150576 9.469 3.331 0.661 -1.1240 0.2874 -0.1488 +31728TIP3 H250577 9.500 3.183 0.668 0.1959 0.5091 -0.9879 +31729TIP3 OH250578 11.344 4.965 20.853 -0.8011 -0.6530 -0.3174 +31729TIP3 H150579 11.305 4.960 20.766 -1.8234 1.2505 -0.0392 +31729TIP3 H250580 11.437 4.982 20.837 -0.8310 -1.1100 -1.0166 +31730TIP3 OH250581 6.706 2.150 22.343 -0.3218 -0.4515 -0.1598 +31730TIP3 H150582 6.726 2.057 22.335 -1.1634 -0.6423 -0.1323 +31730TIP3 H250583 6.632 2.154 22.405 0.2479 0.2958 0.4994 +31731TIP3 OH250584 8.837 8.322 23.115 0.2066 -0.1381 0.5712 +31731TIP3 H150585 8.760 8.274 23.084 0.3938 0.5610 -1.1110 +31731TIP3 H250586 8.907 8.257 23.114 0.6011 0.1840 -2.2934 +31732TIP3 OH250587 7.698 9.093 0.931 -0.4282 -0.0680 0.6707 +31732TIP3 H150588 7.660 9.175 0.899 -1.8951 -0.4640 1.3069 +31732TIP3 H250589 7.733 9.050 0.853 -1.0373 0.4637 0.0949 +31733TIP3 OH250590 9.352 8.385 3.022 0.2310 -0.3920 0.2265 +31733TIP3 H150591 9.386 8.338 2.946 1.5528 -1.9043 1.6673 +31733TIP3 H250592 9.276 8.432 2.989 0.4944 -1.3398 -1.9175 +31734TIP3 OH250593 5.062 3.860 23.506 0.2179 0.2059 -0.1254 +31734TIP3 H150594 5.047 3.843 23.599 1.1965 0.8070 0.1564 +31734TIP3 H250595 4.980 3.901 23.476 0.3143 1.1045 0.7656 +31735TIP3 OH250596 8.971 9.239 22.199 -0.0737 0.3432 0.1572 +31735TIP3 H150597 8.925 9.224 22.282 -0.8432 -1.2906 -0.5192 +31735TIP3 H250598 8.914 9.297 22.150 0.0831 0.8040 0.5108 +31736TIP3 OH250599 9.683 1.646 0.918 -0.3997 -0.3019 0.1861 +31736TIP3 H150600 9.777 1.660 0.904 -0.3980 -0.4218 0.0676 +31736TIP3 H250601 9.662 1.698 0.995 -0.5470 0.9022 -0.6397 +31737TIP3 OH250602 3.707 1.714 22.228 -0.8255 0.0664 0.3232 +31737TIP3 H150603 3.644 1.780 22.200 -0.7492 0.8417 1.8574 +31737TIP3 H250604 3.739 1.746 22.312 2.3883 0.2552 -0.8036 +31738TIP3 OH250605 10.757 7.839 0.564 -0.4531 -0.1363 -0.5167 +31738TIP3 H150606 10.682 7.894 0.587 -0.7886 -1.2452 1.1681 +31738TIP3 H250607 10.747 7.760 0.616 1.8250 -0.3872 -0.3448 +31739TIP3 OH250608 5.667 8.659 0.948 0.3848 -0.1805 -0.2540 +31739TIP3 H150609 5.693 8.734 1.001 1.2207 -0.6057 -0.0393 +31739TIP3 H250610 5.593 8.690 0.896 0.1408 0.5132 0.4928 +31740TIP3 OH250611 0.497 9.990 2.315 0.1356 -0.2191 0.3407 +31740TIP3 H150612 0.441 10.021 2.245 1.4410 1.4495 -0.0369 +31740TIP3 H250613 0.506 10.065 2.374 0.4645 -1.0435 1.3752 +31741TIP3 OH250614 0.608 7.026 19.509 0.3536 -0.3682 0.1625 +31741TIP3 H150615 0.660 7.052 19.585 -0.0221 2.3675 -0.3869 +31741TIP3 H250616 0.672 7.000 19.443 0.7292 -1.7210 1.0274 +31742TIP3 OH250617 10.566 8.221 0.993 -0.7762 -0.0429 0.3439 +31742TIP3 H150618 10.625 8.283 0.951 -0.3459 -0.4357 0.3487 +31742TIP3 H250619 10.611 8.198 1.075 -0.5322 -0.9739 -0.0370 +31743TIP3 OH250620 5.530 5.065 20.407 0.0224 -0.4859 -0.2236 +31743TIP3 H150621 5.595 4.994 20.405 0.8974 0.1973 1.5575 +31743TIP3 H250622 5.480 5.049 20.488 1.2347 1.7167 1.0525 +31744TIP3 OH250623 5.056 10.834 3.648 0.2872 0.6613 -0.3064 +31744TIP3 H150624 5.048 10.876 3.733 2.6504 3.2419 -1.1858 +31744TIP3 H250625 4.974 10.854 3.603 -0.3200 0.7025 0.7988 +31745TIP3 OH250626 0.261 11.298 2.111 0.7782 0.6222 0.0107 +31745TIP3 H150627 0.241 11.220 2.163 0.4769 -0.2098 -1.2901 +31745TIP3 H250628 0.180 11.348 2.109 0.6887 0.4804 0.0633 +31746TIP3 OH250629 10.814 4.044 3.714 -0.6683 0.3616 -0.5394 +31746TIP3 H150630 10.749 4.015 3.651 -0.6237 0.0958 -0.4625 +31746TIP3 H250631 10.830 3.968 3.769 -0.9235 0.6730 -0.0231 +31747TIP3 OH250632 7.119 8.891 2.857 -0.4942 -0.1383 -0.1303 +31747TIP3 H150633 7.192 8.859 2.805 -0.7916 0.3605 -0.8724 +31747TIP3 H250634 7.149 8.975 2.892 -1.1728 0.7333 -1.5504 +31748TIP3 OH250635 6.236 2.021 23.083 -0.0178 -0.2017 0.0157 +31748TIP3 H150636 6.175 2.085 23.119 -0.1024 -0.6533 0.6876 +31748TIP3 H250637 6.282 1.985 23.159 -0.2396 -1.2184 -0.3143 +31749TIP3 OH250638 6.639 4.284 21.708 -0.2966 -0.3167 0.3574 +31749TIP3 H150639 6.601 4.303 21.623 2.2786 1.1698 -0.5896 +31749TIP3 H250640 6.598 4.203 21.736 -1.8929 -0.3479 -1.8612 +31750TIP3 OH250641 7.880 7.327 3.343 0.0327 0.0202 -0.2502 +31750TIP3 H150642 7.939 7.262 3.381 0.6344 0.7984 0.1943 +31750TIP3 H250643 7.938 7.386 3.295 -0.5423 0.0331 -0.9366 +31751TIP3 OH250644 8.709 3.084 2.208 -0.4408 0.3394 -0.2071 +31751TIP3 H150645 8.781 3.145 2.225 -0.0837 -0.3515 0.9027 +31751TIP3 H250646 8.692 3.043 2.293 -2.6949 1.0459 -0.2629 +31752TIP3 OH250647 9.371 8.377 0.220 0.3746 -0.0457 0.4576 +31752TIP3 H150648 9.362 8.288 0.188 -0.5927 -0.4459 1.7933 +31752TIP3 H250649 9.297 8.424 0.183 0.7946 0.1864 -0.1123 +31753TIP3 OH250650 0.728 7.089 1.917 0.0278 0.9441 -0.2966 +31753TIP3 H150651 0.748 7.182 1.912 -0.6123 1.0768 -0.4942 +31753TIP3 H250652 0.809 7.048 1.950 0.0610 1.6487 0.4961 +31754TIP3 OH250653 9.860 3.782 3.325 -0.7058 0.3477 -0.1169 +31754TIP3 H150654 9.927 3.728 3.283 -0.3568 0.7371 -0.0647 +31754TIP3 H250655 9.785 3.723 3.334 -0.7772 0.2375 -1.2441 +31755TIP3 OH250656 1.068 1.558 1.965 0.5511 -0.0060 -0.2024 +31755TIP3 H150657 1.091 1.597 1.881 0.9470 0.5683 0.1737 +31755TIP3 H250658 1.009 1.486 1.942 0.3094 0.4184 -0.9402 +31756TIP3 OH250659 0.609 9.695 20.856 -0.0887 -0.4527 -0.1623 +31756TIP3 H150660 0.641 9.686 20.946 2.0802 -1.5818 -0.9635 +31756TIP3 H250661 0.594 9.606 20.827 -1.1422 -0.0772 -0.8121 +31757TIP3 OH250662 3.547 6.253 1.395 -0.4672 0.4436 0.3576 +31757TIP3 H150663 3.586 6.339 1.413 -1.0708 0.1915 3.4025 +31757TIP3 H250664 3.603 6.191 1.442 -1.2868 -0.5784 0.0191 +31758TIP3 OH250665 9.896 5.655 21.514 0.1773 -0.1456 -0.1942 +31758TIP3 H150666 9.865 5.697 21.594 0.7061 -1.0558 0.5095 +31758TIP3 H250667 9.990 5.641 21.529 -0.1977 -2.7884 0.2019 +31759TIP3 OH250668 7.452 2.756 3.891 -0.0941 0.0693 0.2639 +31759TIP3 H150669 7.396 2.752 3.813 0.8949 0.5080 -0.5016 +31759TIP3 H250670 7.392 2.768 3.964 -0.9524 1.4430 -0.6267 +31760TIP3 OH250671 2.450 4.025 22.517 0.3449 -0.4524 0.0023 +31760TIP3 H150672 2.511 4.083 22.564 -1.4582 1.5438 0.0182 +31760TIP3 H250673 2.442 4.065 22.430 0.8491 -2.0653 -0.8238 +31761TIP3 OH250674 11.155 4.656 3.429 -0.1830 0.6085 0.4228 +31761TIP3 H150675 11.084 4.717 3.450 -0.2026 1.2437 -1.3145 +31761TIP3 H250676 11.189 4.687 3.345 1.6947 -0.1027 0.8705 +31762TIP3 OH250677 11.389 9.346 1.294 0.3011 0.2515 -0.4595 +31762TIP3 H150678 11.360 9.256 1.277 -0.5646 0.6353 -1.1319 +31762TIP3 H250679 11.322 9.381 1.353 0.5188 0.5195 -0.3718 +31763TIP3 OH250680 7.170 6.044 0.100 -0.3879 -0.4503 0.4330 +31763TIP3 H150681 7.104 6.076 0.039 0.5706 1.3334 0.2540 +31763TIP3 H250682 7.128 6.050 0.186 -0.3266 1.1586 0.3778 +31764TIP3 OH250683 5.142 10.345 22.170 0.1716 0.2815 0.5014 +31764TIP3 H150684 5.205 10.286 22.126 -1.0710 -0.4840 -0.3209 +31764TIP3 H250685 5.197 10.403 22.222 1.6419 0.2277 -0.8829 +31765TIP3 OH250686 10.907 9.140 0.106 -0.2133 0.5287 -0.6513 +31765TIP3 H150687 10.967 9.084 0.156 0.0480 2.0572 0.8154 +31765TIP3 H250688 10.822 9.098 0.115 -0.3432 1.1996 1.8606 +31766TIP3 OH250689 2.456 2.186 4.230 -0.1430 -0.2360 -0.0852 +31766TIP3 H150690 2.377 2.143 4.262 0.9922 -2.1329 0.3384 +31766TIP3 H250691 2.507 2.205 4.310 0.9085 -1.3255 -0.4569 +31767TIP3 OH250692 9.741 8.218 21.206 -0.0511 -0.4138 -0.0199 +31767TIP3 H150693 9.666 8.216 21.266 -0.7638 -0.4915 -0.8970 +31767TIP3 H250694 9.818 8.218 21.264 -0.7070 1.5557 0.9632 +31768TIP3 OH250695 6.825 9.100 21.204 0.0752 0.3838 -0.4798 +31768TIP3 H150696 6.867 9.032 21.151 1.6054 0.8787 0.0382 +31768TIP3 H250697 6.759 9.053 21.255 -0.2421 -0.3719 -1.5633 +31769TIP3 OH250698 7.329 10.101 3.502 0.0434 -0.1284 0.2819 +31769TIP3 H150699 7.347 10.011 3.476 0.2901 0.1767 -0.6494 +31769TIP3 H250700 7.338 10.101 3.598 -0.0756 -1.1090 0.3018 +31770TIP3 OH250701 9.474 7.487 2.105 0.1771 -0.6137 0.3508 +31770TIP3 H150702 9.379 7.492 2.095 0.2428 0.6019 0.1596 +31770TIP3 H250703 9.508 7.552 2.042 1.0426 0.2339 1.6408 +31771TIP3 OH250704 5.819 7.948 22.050 -0.4203 0.2004 -0.4782 +31771TIP3 H150705 5.734 7.907 22.065 -0.7930 1.0949 -0.0257 +31771TIP3 H250706 5.883 7.884 22.083 -0.9343 -0.3216 -0.4746 +31772TIP3 OH250707 9.641 1.151 21.168 0.2788 0.3742 0.2737 +31772TIP3 H150708 9.551 1.120 21.155 0.4363 0.6374 -1.5817 +31772TIP3 H250709 9.649 1.227 21.111 1.8201 0.0884 0.0650 +31773TIP3 OH250710 11.385 11.216 3.254 0.2780 -0.4124 0.0573 +31773TIP3 H150711 11.364 11.137 3.205 0.4494 -0.2416 -0.2964 +31773TIP3 H250712 11.474 11.201 3.287 -0.0445 -0.7629 0.8020 +31774TIP3 OH250713 0.875 1.747 19.811 0.2964 0.1228 -0.6044 +31774TIP3 H150714 0.846 1.776 19.724 -0.5293 0.8058 -0.1078 +31774TIP3 H250715 0.824 1.799 19.873 1.6143 0.3796 0.3102 +31775TIP3 OH250716 2.692 2.109 19.621 0.3228 0.2934 -0.3982 +31775TIP3 H150717 2.684 2.146 19.709 0.1480 0.0826 -0.3252 +31775TIP3 H250718 2.759 2.162 19.578 0.9662 -0.0904 0.1153 +31776TIP3 OH250719 2.477 10.820 23.372 -0.5511 -0.5663 -0.0818 +31776TIP3 H150720 2.387 10.826 23.338 -0.2866 0.2530 -0.6711 +31776TIP3 H250721 2.529 10.870 23.309 0.1642 -0.1771 0.7968 +31777TIP3 OH250722 1.128 0.313 0.281 0.3368 0.6226 -0.1352 +31777TIP3 H150723 1.155 0.269 0.200 -0.3138 -0.0161 -0.0149 +31777TIP3 H250724 1.179 0.270 0.350 1.2826 1.5219 -0.2457 +31778TIP3 OH250725 2.597 1.779 20.499 0.6460 -0.3801 0.6826 +31778TIP3 H150726 2.564 1.869 20.511 0.7129 0.8108 -4.9881 +31778TIP3 H250727 2.691 1.790 20.484 0.3136 -0.7718 -2.5259 +31779TIP3 OH250728 9.736 7.942 21.505 -0.5583 0.0481 0.0364 +31779TIP3 H150729 9.724 8.036 21.522 -1.5720 -0.0504 -0.0494 +31779TIP3 H250730 9.677 7.923 21.433 0.4145 -0.4605 -0.6423 +31780TIP3 OH250731 7.776 0.304 0.746 -0.0180 0.1590 -0.2081 +31780TIP3 H150732 7.719 0.299 0.822 1.9511 1.0330 1.4034 +31780TIP3 H250733 7.857 0.260 0.773 0.2665 -0.7268 -2.2793 +31781TIP3 OH250734 3.946 9.200 22.679 -0.0674 0.1760 0.6157 +31781TIP3 H150735 3.918 9.291 22.674 -0.6104 0.0115 0.6081 +31781TIP3 H250736 4.028 9.197 22.630 -0.3135 0.5577 0.1779 +31782TIP3 OH250737 5.734 5.898 19.449 0.4744 -0.3130 -0.4431 +31782TIP3 H150738 5.802 5.888 19.382 0.1085 -1.9894 -0.6157 +31782TIP3 H250739 5.760 5.976 19.498 2.0598 -0.4352 -1.0265 +31783TIP3 OH250740 11.618 0.393 19.877 -0.0795 0.6506 0.5262 +31783TIP3 H150741 11.682 0.449 19.833 1.2257 -1.5263 -0.5018 +31783TIP3 H250742 11.553 0.373 19.809 0.1929 -0.1339 0.4912 +31784TIP3 OH250743 7.632 3.091 22.255 0.9091 0.5148 0.2337 +31784TIP3 H150744 7.702 3.150 22.281 1.7224 -0.0490 -0.6097 +31784TIP3 H250745 7.647 3.075 22.162 -0.5129 0.6073 -0.0363 +31785TIP3 OH250746 6.199 0.961 21.635 0.3294 0.1594 0.0153 +31785TIP3 H150747 6.267 1.028 21.647 0.9383 -0.6150 1.2308 +31785TIP3 H250748 6.241 0.880 21.664 -1.0587 -0.3784 0.6238 +31786TIP3 OH250749 9.126 9.683 2.952 0.1331 -0.2469 -0.2526 +31786TIP3 H150750 9.204 9.724 2.988 -0.5084 0.3664 0.4949 +31786TIP3 H250751 9.072 9.662 3.029 -0.0698 -1.4556 -0.6887 +31787TIP3 OH250752 9.010 6.976 20.275 -0.0660 -0.0317 0.4241 +31787TIP3 H150753 8.951 6.919 20.225 1.5021 -0.6050 -0.8424 +31787TIP3 H250754 8.972 7.063 20.267 0.1782 -0.0888 -1.9121 +31788TIP3 OH250755 0.686 7.186 23.098 0.6037 0.4968 -0.0425 +31788TIP3 H150756 0.671 7.186 23.193 -1.1504 -2.2801 -0.2159 +31788TIP3 H250757 0.669 7.096 23.071 -0.2659 1.4880 -3.2114 +31789TIP3 OH250758 10.970 8.797 23.268 -0.1852 0.8202 0.1645 +31789TIP3 H150759 10.941 8.878 23.225 1.0163 2.5211 2.3694 +31789TIP3 H250760 10.915 8.790 23.346 -0.1162 -0.4176 0.1249 +31790TIP3 OH250761 9.039 5.986 21.704 -0.0387 0.2234 -0.0879 +31790TIP3 H150762 9.129 6.018 21.692 1.7530 -3.4837 1.7260 +31790TIP3 H250763 9.010 5.963 21.616 1.4308 0.1090 -0.5726 +31791TIP3 OH250764 6.787 2.497 21.115 0.0401 0.1729 -0.0150 +31791TIP3 H150765 6.829 2.421 21.074 -0.1403 -0.1893 0.4682 +31791TIP3 H250766 6.707 2.510 21.064 0.3881 0.4399 -0.5059 +31792TIP3 OH250767 5.864 7.693 -0.002 0.3767 0.2112 0.1789 +31792TIP3 H150768 5.947 7.649 0.017 0.8857 0.5468 -1.1764 +31792TIP3 H250769 5.842 7.737 0.080 1.7830 0.5043 0.4309 +31793TIP3 OH250770 2.350 8.034 22.351 -0.4922 0.0884 -0.5176 +31793TIP3 H150771 2.303 7.951 22.348 2.5860 -1.8394 0.5745 +31793TIP3 H250772 2.305 8.084 22.420 -0.8963 -1.7257 0.6052 +31794TIP3 OH250773 2.196 9.369 0.414 0.1618 0.2151 0.1300 +31794TIP3 H150774 2.198 9.274 0.422 0.1394 0.3043 1.3560 +31794TIP3 H250775 2.104 9.390 0.403 -0.1699 0.2444 2.4458 +31795TIP3 OH250776 5.901 8.780 3.233 -0.2936 0.4010 0.2678 +31795TIP3 H150777 5.846 8.842 3.186 -0.7131 -0.0681 0.1343 +31795TIP3 H250778 5.945 8.730 3.164 -1.6474 -0.9487 0.3359 +31796TIP3 OH250779 11.155 2.689 23.028 -0.7561 -0.3056 -0.0721 +31796TIP3 H150780 11.195 2.612 22.988 -0.7853 0.3531 -1.4508 +31796TIP3 H250781 11.229 2.749 23.042 -0.7840 -0.4372 0.6339 +31797TIP3 OH250782 9.213 8.168 21.774 0.1238 0.2627 -0.1705 +31797TIP3 H150783 9.124 8.166 21.808 -0.3078 1.1908 -1.1718 +31797TIP3 H250784 9.238 8.076 21.766 -1.8409 -0.1744 -2.5715 +31798TIP3 OH250785 3.980 9.143 15.781 0.8372 -0.0985 -0.0536 +31798TIP3 H150786 3.915 9.211 15.800 1.3594 0.1994 0.7290 +31798TIP3 H250787 3.935 9.081 15.724 0.5450 1.2365 -1.3182 +31799TIP3 OH250788 7.570 2.134 20.297 -0.4890 -0.2413 0.3984 +31799TIP3 H150789 7.616 2.144 20.381 -1.3271 -0.3415 0.8748 +31799TIP3 H250790 7.570 2.040 20.282 1.3170 -0.1167 -0.6675 +31800TIP3 OH250791 5.334 1.298 1.984 -0.1327 -0.0608 0.1213 +31800TIP3 H150792 5.282 1.351 2.044 0.0831 -0.1873 0.4214 +31800TIP3 H250793 5.359 1.359 1.914 -2.4486 -0.4721 -1.1673 +31801TIP3 OH250794 6.480 8.294 0.756 -0.3347 0.1565 -0.0942 +31801TIP3 H150795 6.574 8.287 0.771 -0.7856 -2.2380 2.3577 +31801TIP3 H250796 6.457 8.382 0.786 1.0336 0.6523 -0.4311 +31802TIP3 OH250797 8.976 9.943 20.341 0.2759 0.2484 -0.3198 +31802TIP3 H150798 8.907 9.898 20.292 1.0758 2.1812 -3.5279 +31802TIP3 H250799 9.054 9.888 20.329 -0.0758 -0.6127 1.1169 +31803TIP3 OH250800 7.800 6.618 20.626 0.2656 0.0821 0.2050 +31803TIP3 H150801 7.874 6.676 20.609 -0.1434 0.2154 -1.2404 +31803TIP3 H250802 7.825 6.571 20.706 1.1880 1.2696 0.6490 +31804TIP3 OH250803 7.894 3.719 23.240 0.0855 -0.2153 0.7270 +31804TIP3 H150804 7.907 3.640 23.292 1.1200 -0.4944 0.0528 +31804TIP3 H250805 7.798 3.726 23.232 -0.0956 -0.4019 2.2757 +31805TIP3 OH250806 10.528 9.156 20.489 -0.1013 -0.0984 -0.7224 +31805TIP3 H150807 10.509 9.086 20.550 -0.8580 1.1990 0.5850 +31805TIP3 H250808 10.623 9.151 20.475 -0.0572 -0.9564 -0.1474 +31806TIP3 OH250809 4.698 3.873 0.407 -0.2217 -0.1322 -0.1215 +31806TIP3 H150810 4.682 3.941 0.472 0.3838 -1.4128 1.4545 +31806TIP3 H250811 4.610 3.849 0.376 -0.4688 1.0135 -0.3436 +31807TIP3 OH250812 4.616 1.876 0.391 0.5197 -0.3792 0.7215 +31807TIP3 H150813 4.543 1.836 0.437 2.2816 -2.7248 1.6909 +31807TIP3 H250814 4.617 1.967 0.422 -0.2975 -1.0436 2.8603 +31808TIP3 OH250815 5.275 4.671 22.831 -0.0401 0.0837 -0.2952 +31808TIP3 H150816 5.260 4.664 22.925 -2.7588 0.4505 -0.6165 +31808TIP3 H250817 5.256 4.584 22.797 1.1030 -0.0938 -0.4951 +31809TIP3 OH250818 1.133 10.583 2.949 -0.4433 -0.9455 -0.0365 +31809TIP3 H150819 1.094 10.514 2.894 -1.3627 -1.9479 1.7535 +31809TIP3 H250820 1.062 10.609 3.008 -0.2269 1.8523 -0.8636 +31810TIP3 OH250821 3.177 0.423 20.720 -0.6382 -0.2029 1.0291 +31810TIP3 H150822 3.246 0.468 20.770 0.1774 -0.1662 -0.1006 +31810TIP3 H250823 3.095 0.461 20.754 -0.1070 -0.0833 2.2322 +31811TIP3 OH250824 8.010 9.479 1.999 -0.6920 -0.1776 -0.2332 +31811TIP3 H150825 7.925 9.463 2.040 0.1458 0.1820 1.8112 +31811TIP3 H250826 8.026 9.402 1.945 -2.2796 -0.2751 -0.5998 +31812TIP3 OH250827 0.243 1.251 2.293 -0.6151 -0.4691 0.3215 +31812TIP3 H150828 0.164 1.241 2.239 0.1982 -0.6543 -0.8652 +31812TIP3 H250829 0.212 1.297 2.372 -1.5878 1.1724 -0.9460 +31813TIP3 OH250830 1.837 2.900 20.543 -0.3496 -0.0309 -0.2775 +31813TIP3 H150831 1.776 2.850 20.597 0.5051 0.5329 1.2848 +31813TIP3 H250832 1.781 2.953 20.486 -1.3026 -0.2892 0.3996 +31814TIP3 OH250833 1.153 6.152 3.214 0.2011 -0.1360 0.4633 +31814TIP3 H150834 1.111 6.182 3.133 -0.8604 0.3100 1.1608 +31814TIP3 H250835 1.129 6.217 3.279 2.1079 0.2086 0.8849 +31815TIP3 OH250836 8.880 6.246 1.050 0.3369 0.5856 -0.0184 +31815TIP3 H150837 8.914 6.172 1.100 -0.8345 -1.1068 -1.5910 +31815TIP3 H250838 8.791 6.258 1.081 0.1266 0.5432 -0.5888 +31816TIP3 OH250839 8.868 2.054 3.659 0.2564 0.4799 -0.2569 +31816TIP3 H150840 8.916 2.133 3.684 0.1812 0.4700 -0.0830 +31816TIP3 H250841 8.906 1.985 3.713 -0.5433 0.6268 0.5307 +31817TIP3 OH250842 0.716 0.727 20.285 0.3108 0.1482 0.3009 +31817TIP3 H150843 0.640 0.783 20.302 -0.4133 -0.7445 0.0615 +31817TIP3 H250844 0.786 0.765 20.338 -0.9939 -0.5729 2.6497 +31818TIP3 OH250845 5.403 9.238 1.751 -0.1098 -0.0427 0.5442 +31818TIP3 H150846 5.493 9.246 1.782 0.1194 1.6193 -0.4369 +31818TIP3 H250847 5.350 9.243 1.830 0.6244 -0.6918 1.0959 +31819TIP3 OH250848 2.027 4.609 22.674 -0.0297 -0.1130 0.0555 +31819TIP3 H150849 2.019 4.703 22.691 -0.4071 0.0799 -1.0988 +31819TIP3 H250850 2.089 4.603 22.602 -2.3104 -0.4842 -2.0229 +31820TIP3 OH250851 6.359 4.789 4.093 -0.7025 0.4028 0.6066 +31820TIP3 H150852 6.435 4.846 4.089 -0.6182 0.2264 -0.8474 +31820TIP3 H250853 6.388 4.714 4.145 0.2030 0.2428 -0.0973 +31821TIP3 OH250854 10.605 6.499 21.307 0.0217 0.4191 0.8365 +31821TIP3 H150855 10.648 6.436 21.249 -0.8655 0.3541 0.2296 +31821TIP3 H250856 10.616 6.583 21.262 0.3829 0.5533 1.1771 +31822TIP3 OH250857 6.293 4.047 20.434 -0.1255 0.5626 0.1394 +31822TIP3 H150858 6.341 4.101 20.372 1.3631 -0.2644 0.5061 +31822TIP3 H250859 6.202 4.077 20.428 0.0639 0.8036 -2.0650 +31823TIP3 OH250860 1.296 0.913 21.295 -0.3018 -0.0735 0.2860 +31823TIP3 H150861 1.272 0.885 21.207 2.0726 -1.3993 -0.0331 +31823TIP3 H250862 1.299 0.831 21.346 -0.3228 0.5124 1.2663 +31824TIP3 OH250863 8.241 2.950 20.707 -0.5711 0.8523 0.1923 +31824TIP3 H150864 8.312 2.920 20.763 -0.4981 1.4457 0.4297 +31824TIP3 H250865 8.187 2.873 20.693 1.8667 -0.5423 -2.7605 +31825TIP3 OH250866 1.636 7.968 2.111 -0.0425 -0.1711 -0.0653 +31825TIP3 H150867 1.632 7.931 2.023 -0.5304 -1.2683 0.4043 +31825TIP3 H250868 1.592 8.052 2.104 0.8204 0.2133 -1.0904 +31826TIP3 OH250869 1.718 10.060 22.106 0.2140 0.2518 -0.6715 +31826TIP3 H150870 1.774 10.115 22.160 1.0969 -1.6217 0.4519 +31826TIP3 H250871 1.633 10.104 22.106 0.2607 0.5140 2.0682 +31827TIP3 OH250872 6.673 4.064 3.328 0.2447 0.2005 -0.6197 +31827TIP3 H150873 6.617 4.084 3.403 -0.1305 1.3181 -1.1902 +31827TIP3 H250874 6.693 4.149 3.289 -0.7277 -0.4475 -2.6448 +31828TIP3 OH250875 10.083 5.929 4.102 -0.4903 0.0313 0.0380 +31828TIP3 H150876 10.025 5.970 4.037 -0.5844 0.8051 0.5938 +31828TIP3 H250877 10.032 5.857 4.138 -0.1186 -0.9675 -1.3608 +31829TIP3 OH250878 5.352 2.901 22.468 0.0036 -0.5535 0.2686 +31829TIP3 H150879 5.330 2.991 22.489 0.9692 -0.7554 2.4410 +31829TIP3 H250880 5.322 2.850 22.544 0.3870 -1.9130 -0.4492 +31830TIP3 OH250881 1.108 10.547 23.334 0.0810 0.1090 0.3782 +31830TIP3 H150882 1.091 10.641 23.340 -0.5896 0.0219 -0.0788 +31830TIP3 H250883 1.203 10.540 23.331 0.1372 0.7683 0.5129 +31831TIP3 OH250884 0.969 6.816 22.137 0.4147 0.5192 -0.3086 +31831TIP3 H150885 0.882 6.807 22.098 -1.1017 1.0107 2.7210 +31831TIP3 H250886 0.995 6.727 22.161 -1.3476 0.7345 2.8132 +31832TIP3 OH250887 4.358 3.287 18.719 -0.1712 -0.4220 -0.0151 +31832TIP3 H150888 4.447 3.268 18.747 0.2689 0.1356 -0.9779 +31832TIP3 H250889 4.346 3.380 18.739 -0.7739 -0.6483 0.7066 +31833TIP3 OH250890 11.215 0.415 22.693 -0.1415 0.3282 -0.0687 +31833TIP3 H150891 11.308 0.431 22.711 0.3152 -0.3144 -1.6860 +31833TIP3 H250892 11.173 0.421 22.779 0.9369 3.3714 0.3931 +31834TIP3 OH250893 5.308 1.112 0.515 0.0965 0.0584 -0.4071 +31834TIP3 H150894 5.234 1.054 0.536 -0.8350 1.0834 -0.7594 +31834TIP3 H250895 5.326 1.157 0.597 -1.0742 1.3334 -0.8216 +31835TIP3 OH250896 5.573 7.010 19.198 0.3243 0.5898 -0.4421 +31835TIP3 H150897 5.655 7.024 19.150 0.4130 -1.5969 -1.0303 +31835TIP3 H250898 5.581 6.921 19.233 -0.9977 1.0603 1.1512 +31836TIP3 OH250899 4.760 7.944 1.004 -0.3878 -0.2404 -0.2071 +31836TIP3 H150900 4.766 8.038 0.987 -0.4462 -0.3008 -0.5737 +31836TIP3 H250901 4.768 7.903 0.917 -0.6115 -0.5602 -0.0798 +31837TIP3 OH250902 10.804 0.028 23.151 -0.7099 0.3319 -0.1380 +31837TIP3 H150903 10.843 -0.012 23.229 -0.6734 0.8294 0.1006 +31837TIP3 H250904 10.717 0.057 23.180 -0.1487 1.8341 0.1369 +31838TIP3 OH250905 4.291 9.278 23.458 -1.1504 -0.2503 -0.2815 +31838TIP3 H150906 4.209 9.314 23.491 -0.5532 0.0805 0.8868 +31838TIP3 H250907 4.315 9.334 23.385 -1.0737 0.7457 0.4856 +31839TIP3 OH250908 6.223 6.807 23.157 0.4901 -0.2997 -0.0671 +31839TIP3 H150909 6.204 6.731 23.213 1.0910 -0.6253 -0.2985 +31839TIP3 H250910 6.180 6.880 23.202 1.4669 -0.4411 1.1604 +31840TIP3 OH250911 3.750 0.356 21.589 0.0516 -0.4389 -0.0889 +31840TIP3 H150912 3.770 0.263 21.576 -0.8734 -0.8607 1.2683 +31840TIP3 H250913 3.803 0.382 21.663 0.2714 0.1148 -0.4377 +31841TIP3 OH250914 2.430 1.211 0.546 -0.0509 -0.4890 0.0423 +31841TIP3 H150915 2.346 1.213 0.591 0.4386 -0.8290 0.9954 +31841TIP3 H250916 2.423 1.137 0.485 -0.0943 -1.1373 0.8227 +31842TIP3 OH250917 5.295 6.499 0.487 -0.3861 -0.6677 0.6075 +31842TIP3 H150918 5.371 6.519 0.542 -0.2500 -1.5696 0.7725 +31842TIP3 H250919 5.280 6.405 0.501 -0.1260 -1.0071 -1.1608 +31843TIP3 OH250920 8.697 4.836 3.841 0.3555 0.2325 0.2752 +31843TIP3 H150921 8.728 4.920 3.876 0.2005 0.1980 0.4984 +31843TIP3 H250922 8.645 4.799 3.912 -1.7516 1.1240 -0.7295 +31844TIP3 OH250923 2.835 11.123 20.112 0.7283 0.1752 -0.4595 +31844TIP3 H150924 2.851 11.202 20.059 2.4283 -0.2073 -0.5521 +31844TIP3 H250925 2.834 11.052 20.048 2.7170 -0.2809 -0.0176 +31845TIP3 OH250926 11.514 4.139 2.406 0.3611 0.3281 0.1811 +31845TIP3 H150927 11.512 4.070 2.472 1.6746 0.2019 0.1147 +31845TIP3 H250928 11.521 4.221 2.455 2.8853 0.1506 0.2295 +31846TIP3 OH250929 0.918 5.506 1.878 0.0569 0.3078 -0.5376 +31846TIP3 H150930 0.986 5.564 1.843 1.1217 -1.2712 -1.1903 +31846TIP3 H250931 0.963 5.452 1.943 -0.9554 0.3308 0.2107 +31847TIP3 OH250932 9.756 4.577 0.310 -0.1917 0.2646 -0.0752 +31847TIP3 H150933 9.732 4.637 0.240 -0.8151 0.3590 0.2063 +31847TIP3 H250934 9.790 4.633 0.380 1.1891 0.1017 -0.5995 +31848TIP3 OH250935 11.522 6.602 20.415 -0.4918 0.1015 0.1101 +31848TIP3 H150936 11.543 6.695 20.416 -1.8131 0.4284 -0.1913 +31848TIP3 H250937 11.604 6.558 20.438 -0.5528 1.4392 3.3042 +31849TIP3 OH250938 6.185 7.460 3.986 0.2608 -0.2804 -0.8619 +31849TIP3 H150939 6.232 7.393 4.037 -0.4267 -0.6640 -0.7273 +31849TIP3 H250940 6.251 7.493 3.924 0.6626 -0.9254 -0.7856 +31850TIP3 OH250941 7.103 10.798 20.394 0.0018 -0.4382 -0.1430 +31850TIP3 H150942 7.080 10.709 20.418 1.2374 -0.4031 1.3256 +31850TIP3 H250943 7.197 10.804 20.412 0.2847 0.6947 -1.7354 +31851TIP3 OH250944 5.265 9.646 19.537 -0.5468 -0.4504 -0.5349 +31851TIP3 H150945 5.214 9.599 19.472 -0.7403 -0.6932 -0.2070 +31851TIP3 H250946 5.319 9.579 19.580 -0.8016 -0.3742 -0.0880 +31852TIP3 OH250947 7.164 10.716 1.254 -0.0060 -0.2579 -0.0568 +31852TIP3 H150948 7.136 10.634 1.215 0.8720 0.0994 -1.4924 +31852TIP3 H250949 7.084 10.768 1.263 -0.2360 -0.3794 -1.3249 +31853TIP3 OH250950 0.228 1.812 1.267 -0.2043 0.1179 0.4888 +31853TIP3 H150951 0.238 1.905 1.287 -3.5228 0.8552 -0.7359 +31853TIP3 H250952 0.246 1.806 1.173 0.3180 -0.5781 0.6205 +31854TIP3 OH250953 8.169 10.956 1.717 0.1354 0.2881 0.4488 +31854TIP3 H150954 8.206 10.872 1.692 0.3691 -0.1360 2.1108 +31854TIP3 H250955 8.101 10.935 1.781 -0.6124 1.2983 0.0359 +31855TIP3 OH250956 1.036 6.499 0.274 0.4610 -0.0677 0.2649 +31855TIP3 H150957 1.113 6.498 0.217 -0.5859 0.7645 -1.2131 +31855TIP3 H250958 1.025 6.408 0.301 1.2486 -0.3989 -0.4933 +31856TIP3 OH250959 5.897 3.102 1.717 0.2418 0.5142 -0.2738 +31856TIP3 H150960 5.825 3.083 1.657 1.0129 0.3645 -1.1995 +31856TIP3 H250961 5.933 3.185 1.686 -1.2010 2.0341 1.8748 +31857TIP3 OH250962 5.555 9.616 23.280 0.2095 -0.5744 0.4380 +31857TIP3 H150963 5.634 9.648 23.325 1.8237 -1.0075 -1.8747 +31857TIP3 H250964 5.534 9.534 23.325 1.0257 -0.4083 1.1667 +31858TIP3 OH250965 6.063 11.595 20.987 -0.0200 -0.8285 1.0397 +31858TIP3 H150966 6.026 11.529 21.046 0.1304 -1.5769 0.3056 +31858TIP3 H250967 6.156 11.597 21.008 0.3819 -2.4370 -0.4088 +31859TIP3 OH250968 7.783 11.551 21.073 -0.3975 -0.7954 -0.5325 +31859TIP3 H150969 7.841 11.526 21.002 -0.3098 -1.2999 -0.2859 +31859TIP3 H250970 7.838 11.551 21.151 -0.2418 0.7941 -0.6091 +31860TIP3 OH250971 8.364 7.974 0.690 -0.4562 -0.4374 1.0553 +31860TIP3 H150972 8.348 7.880 0.693 0.6642 -0.8095 -1.5584 +31860TIP3 H250973 8.345 7.998 0.600 2.0320 1.2501 0.8790 +31861TIP3 OH250974 2.438 4.663 21.936 0.0660 -0.8938 0.0513 +31861TIP3 H150975 2.502 4.593 21.950 0.0209 -0.7619 1.0339 +31861TIP3 H250976 2.355 4.625 21.962 0.1042 -0.3657 1.0116 +31862TIP3 OH250977 1.927 0.881 0.414 0.0098 -0.2004 0.0132 +31862TIP3 H150978 1.883 0.812 0.463 -0.9480 0.1178 -0.3811 +31862TIP3 H250979 1.908 0.861 0.322 -0.0646 0.4494 -0.1150 +31863TIP3 OH250980 3.013 9.015 21.771 0.2383 0.0471 -0.6569 +31863TIP3 H150981 3.006 8.978 21.859 0.8245 -0.6958 -0.9136 +31863TIP3 H250982 2.994 8.942 21.713 2.3137 -0.1300 -1.1896 +31864TIP3 OH250983 10.408 4.321 22.168 -0.4530 -0.5834 -0.5855 +31864TIP3 H150984 10.497 4.335 22.201 -0.0945 1.0876 -2.0774 +31864TIP3 H250985 10.420 4.266 22.090 -0.7889 -0.8737 -0.4310 +31865TIP3 OH250986 5.529 9.444 2.105 0.0778 0.0425 -0.4499 +31865TIP3 H150987 5.451 9.398 2.075 1.2612 -1.7443 -0.9841 +31865TIP3 H250988 5.590 9.375 2.130 1.2732 1.3866 0.5673 +31866TIP3 OH250989 5.830 7.970 22.555 -0.0756 -0.2334 0.6422 +31866TIP3 H150990 5.768 8.006 22.618 -0.4161 -0.9401 0.7088 +31866TIP3 H250991 5.913 8.014 22.577 -0.1967 -0.4394 1.5577 +31867TIP3 OH250992 2.675 9.818 21.236 0.0282 0.1285 0.4229 +31867TIP3 H150993 2.614 9.838 21.165 0.1447 0.2278 0.3523 +31867TIP3 H250994 2.618 9.793 21.309 -0.0747 -2.3655 -0.4147 +31868TIP3 OH250995 10.712 0.747 2.711 0.1804 0.1133 -0.5557 +31868TIP3 H150996 10.660 0.717 2.637 -0.0086 -1.7427 0.2731 +31868TIP3 H250997 10.688 0.688 2.782 -0.1897 2.3010 1.2256 +31869TIP3 OH250998 2.064 6.552 22.871 -0.1161 0.8915 0.1588 +31869TIP3 H150999 2.157 6.543 22.890 -0.3277 -1.3744 0.3029 +31869TIP3 H251000 2.029 6.601 22.946 0.6947 0.4634 0.8269 +31870TIP3 OH251001 7.624 5.553 0.341 -0.4605 0.3282 0.7269 +31870TIP3 H151002 7.543 5.506 0.362 0.2073 -0.4783 1.6351 +31870TIP3 H251003 7.679 5.541 0.419 1.6236 -1.5919 -0.8925 +31871TIP3 OH251004 7.348 11.250 23.016 -0.2071 0.1499 -0.2147 +31871TIP3 H151005 7.372 11.341 23.033 -0.7287 0.3944 -0.7584 +31871TIP3 H251006 7.357 11.207 23.101 3.1726 -0.0435 -0.5210 +31872TIP3 OH251007 10.081 5.813 2.416 0.4412 0.3309 0.4652 +31872TIP3 H151008 10.175 5.828 2.412 0.4421 0.0453 -1.1571 +31872TIP3 H251009 10.070 5.721 2.393 -0.2248 0.3276 0.7742 +31873TIP3 OH251010 0.395 2.640 22.390 -0.1187 0.0809 -0.1893 +31873TIP3 H151011 0.482 2.610 22.418 -0.2063 0.3275 0.3705 +31873TIP3 H251012 0.334 2.593 22.447 -0.2517 1.4011 0.8119 +31874TIP3 OH251013 8.863 7.876 0.500 0.4155 0.3150 -0.2250 +31874TIP3 H151014 8.918 7.954 0.506 0.8531 0.2450 -2.3952 +31874TIP3 H251015 8.810 7.890 0.421 0.5499 -1.5819 -0.7040 +31875TIP3 OH251016 10.112 5.230 2.980 0.6621 0.0489 0.6570 +31875TIP3 H151017 10.063 5.149 2.966 -0.1634 0.4191 1.3395 +31875TIP3 H251018 10.192 5.201 3.024 0.4957 -0.4322 0.6503 +31876TIP3 OH251019 6.664 5.610 1.033 0.2659 -0.2415 0.4909 +31876TIP3 H151020 6.569 5.607 1.042 0.1934 0.2028 -0.0905 +31876TIP3 H251021 6.688 5.698 1.062 0.1344 0.8792 -2.4643 +31877TIP3 OH251022 11.271 0.822 2.594 -0.0262 0.0512 0.2159 +31877TIP3 H151023 11.308 0.748 2.641 -0.6461 -0.2792 0.1953 +31877TIP3 H251024 11.181 0.829 2.627 -0.1808 0.3818 -0.2622 +31878TIP3 OH251025 2.343 3.952 2.912 0.2502 -0.1482 -0.1949 +31878TIP3 H151026 2.393 3.978 2.990 -0.3963 1.2293 -0.2213 +31878TIP3 H251027 2.371 4.013 2.844 -2.3657 1.5722 0.1253 +31879TIP3 OH251028 3.926 1.841 19.922 0.7832 -0.2187 0.3191 +31879TIP3 H151029 3.948 1.897 19.848 5.0044 -0.3733 1.1895 +31879TIP3 H251030 3.924 1.752 19.886 2.5017 -0.2576 0.2404 +31880TIP3 OH251031 6.332 3.520 3.527 -0.2655 -0.4475 0.5299 +31880TIP3 H151032 6.290 3.606 3.525 0.0084 -0.3145 -1.4505 +31880TIP3 H251033 6.404 3.531 3.589 -1.7677 -0.0493 2.3033 +31881TIP3 OH251034 8.947 5.812 2.162 -0.5792 -0.0858 -0.0229 +31881TIP3 H151035 8.965 5.730 2.208 3.0217 -1.4861 -3.3647 +31881TIP3 H251036 8.949 5.878 2.230 0.8538 -2.3400 2.3337 +31882TIP3 OH251037 0.328 0.866 22.665 0.1332 0.2112 -0.2078 +31882TIP3 H151038 0.417 0.880 22.634 0.6801 -0.8015 0.8166 +31882TIP3 H251039 0.328 0.777 22.700 -1.0872 0.4471 0.4701 +31883TIP3 OH251040 -0.020 0.582 1.083 0.2300 0.0868 0.0451 +31883TIP3 H151041 0.027 0.538 1.012 -1.9944 -0.0981 -1.4101 +31883TIP3 H251042 0.049 0.626 1.134 2.0553 -1.2144 -1.1830 +31884TIP3 OH251043 3.544 11.347 21.828 0.9872 -0.1185 -0.0385 +31884TIP3 H151044 3.599 11.391 21.764 -0.8689 0.0007 -1.6676 +31884TIP3 H251045 3.539 11.256 21.798 -0.2553 0.0365 -0.3556 +31885TIP3 OH251046 10.924 6.792 3.767 0.4166 0.7722 0.0066 +31885TIP3 H151047 10.928 6.856 3.696 -0.1946 2.2077 1.2210 +31885TIP3 H251048 10.986 6.824 3.832 3.4607 -2.2408 -1.1063 +31886TIP3 OH251049 0.990 11.344 3.087 0.3895 -0.0269 -0.2493 +31886TIP3 H151050 1.003 11.304 3.001 0.8365 -1.1421 0.3245 +31886TIP3 H251051 0.914 11.299 3.123 -0.4073 1.1233 -0.4416 +31887TIP3 OH251052 6.533 6.820 20.225 -0.2288 0.4591 -0.7449 +31887TIP3 H151053 6.489 6.747 20.268 -3.3670 2.1402 -0.8535 +31887TIP3 H251054 6.526 6.893 20.287 -0.1361 1.5422 -1.9493 +31888TIP3 OH251055 5.899 0.703 1.523 0.3870 -0.1120 0.0577 +31888TIP3 H151056 5.887 0.625 1.577 -0.8339 -0.4777 -0.6999 +31888TIP3 H251057 5.827 0.761 1.548 -1.4550 -1.1069 -2.5028 +31889TIP3 OH251058 8.362 5.651 0.823 -0.1897 -0.3861 -0.4073 +31889TIP3 H151059 8.449 5.627 0.793 0.3259 -0.2636 0.9439 +31889TIP3 H251060 8.331 5.575 0.873 -0.5504 -0.1338 -0.2413 +31890TIP3 OH251061 4.831 5.526 23.518 0.0370 0.1779 -0.5253 +31890TIP3 H151062 4.871 5.481 23.444 -1.7425 -0.0700 -1.3776 +31890TIP3 H251063 4.809 5.456 23.580 1.8738 0.4178 0.4739 +31891TIP3 OH251064 10.203 3.805 2.340 -0.3171 -0.5561 0.0574 +31891TIP3 H151065 10.135 3.827 2.276 -0.5431 -0.0778 0.4487 +31891TIP3 H251066 10.264 3.879 2.337 -0.8096 -0.0881 1.0212 +31892TIP3 OH251067 2.577 6.846 4.151 0.1583 0.3467 -0.2768 +31892TIP3 H151068 2.636 6.825 4.079 -1.3451 -1.6281 -1.0279 +31892TIP3 H251069 2.619 6.808 4.228 -0.3680 -1.6216 -0.9111 +31893TIP3 OH251070 0.437 10.674 21.623 -0.3159 -0.3268 -0.2214 +31893TIP3 H151071 0.343 10.672 21.643 -0.1133 0.0447 0.8611 +31893TIP3 H251072 0.472 10.599 21.671 0.1586 0.4378 0.6489 +31894TIP3 OH251073 0.895 8.289 2.286 -0.1770 0.0286 0.4227 +31894TIP3 H151074 0.989 8.303 2.293 -0.2271 -0.0491 1.3564 +31894TIP3 H251075 0.857 8.375 2.307 -0.2862 0.8658 -2.6786 +31895TIP3 OH251076 8.553 7.022 3.479 -0.3381 0.2171 0.2146 +31895TIP3 H151077 8.496 6.986 3.547 2.6798 -0.0813 2.7589 +31895TIP3 H251078 8.554 6.955 3.411 -1.3890 -0.6541 1.0206 +31896TIP3 OH251079 3.672 10.992 20.681 0.1065 -0.0666 -0.1248 +31896TIP3 H151080 3.715 11.049 20.745 0.3259 1.0208 -1.2157 +31896TIP3 H251081 3.737 10.980 20.612 -1.7262 2.9125 -2.6095 +31897TIP3 OH251082 1.771 2.308 22.631 0.4239 0.2628 0.4713 +31897TIP3 H151083 1.793 2.390 22.677 0.8075 -0.3260 1.3692 +31897TIP3 H251084 1.679 2.318 22.608 0.4706 0.9621 0.5392 +31898TIP3 OH251085 7.838 7.446 3.032 -0.1501 -0.2069 -0.3016 +31898TIP3 H151086 7.912 7.472 3.087 0.4676 1.2339 -1.7218 +31898TIP3 H251087 7.795 7.529 3.010 -1.7438 -0.9609 -0.1297 +31899TIP3 OH251088 2.204 0.999 1.640 -0.1581 0.3494 0.0719 +31899TIP3 H151089 2.120 0.978 1.598 0.0946 -0.5957 0.0185 +31899TIP3 H251090 2.270 0.981 1.573 0.0738 1.4344 -0.0017 +31900TIP3 OH251091 3.387 6.824 22.698 0.3993 -0.3192 1.2282 +31900TIP3 H151092 3.331 6.751 22.722 0.0794 -0.1479 1.0100 +31900TIP3 H251093 3.400 6.815 22.604 -1.0661 0.8604 0.8616 +31901TIP3 OH251094 0.725 8.809 21.472 0.3988 0.1065 0.5192 +31901TIP3 H151095 0.820 8.814 21.481 0.4407 0.2545 0.0213 +31901TIP3 H251096 0.703 8.873 21.404 0.0267 -0.4253 0.1202 +31902TIP3 OH251097 3.849 0.145 1.028 0.8403 -0.6376 -0.2498 +31902TIP3 H151098 3.934 0.155 0.985 0.4854 0.3649 -0.7645 +31902TIP3 H251099 3.795 0.100 0.963 0.9074 -1.0780 -0.0054 +31903TIP3 OH251100 8.054 5.374 23.264 -0.7333 -0.3074 0.3658 +31903TIP3 H151101 7.970 5.337 23.289 -1.3302 -0.7030 -2.0330 +31903TIP3 H251102 8.033 5.460 23.227 0.1864 0.5263 1.6351 +31904TIP3 OH251103 8.330 0.331 0.694 -1.1325 0.0167 0.0597 +31904TIP3 H151104 8.348 0.239 0.713 -0.4718 0.3065 0.9040 +31904TIP3 H251105 8.372 0.346 0.609 -0.3069 -0.1923 0.4215 +31905TIP3 OH251106 6.108 10.526 22.830 0.4881 0.0457 -0.3270 +31905TIP3 H151107 6.064 10.605 22.799 -0.1564 0.1904 0.8959 +31905TIP3 H251108 6.201 10.549 22.833 0.2850 0.8155 0.1675 +31906TIP3 OH251109 1.428 9.449 3.547 0.3898 0.4197 0.4223 +31906TIP3 H151110 1.390 9.462 3.460 0.0292 0.5369 0.5936 +31906TIP3 H251111 1.465 9.361 3.544 2.5938 1.3185 -0.6592 +31907TIP3 OH251112 10.140 6.392 1.452 0.0274 0.3997 -0.3897 +31907TIP3 H151113 10.120 6.449 1.377 0.9323 -0.2869 -1.1820 +31907TIP3 H251114 10.185 6.449 1.514 1.0379 0.5539 -1.2328 +31908TIP3 OH251115 10.290 10.315 22.661 0.0658 0.1066 -0.0556 +31908TIP3 H151116 10.382 10.342 22.667 -0.0433 0.3595 0.5062 +31908TIP3 H251117 10.240 10.390 22.692 -0.2166 -0.9433 2.2346 +31909TIP3 OH251118 7.550 2.112 3.141 0.3282 -0.0317 -0.3378 +31909TIP3 H151119 7.645 2.102 3.136 0.3209 0.3635 -2.4963 +31909TIP3 H251120 7.537 2.202 3.172 0.7142 0.4440 -1.5005 +31910TIP3 OH251121 8.400 9.034 1.506 -0.7222 -0.0025 -0.4648 +31910TIP3 H151122 8.472 8.976 1.481 -2.9219 -2.2959 -1.9203 +31910TIP3 H251123 8.443 9.111 1.543 2.5138 -0.3908 -3.0087 +31911TIP3 OH251124 9.150 10.476 0.671 -0.0374 0.0934 0.0581 +31911TIP3 H151125 9.223 10.476 0.734 0.6505 0.7968 -0.7072 +31911TIP3 H251126 9.178 10.415 0.602 -0.4171 -0.0544 0.0353 +31912TIP3 OH251127 10.091 10.410 0.902 -0.0289 0.2326 -0.4375 +31912TIP3 H151128 10.111 10.366 0.985 -0.6861 0.6265 -0.0635 +31912TIP3 H251129 10.047 10.491 0.928 1.2527 1.1815 -1.1089 +31913TIP3 OH251130 9.864 5.796 22.356 0.1977 -0.2841 0.1628 +31913TIP3 H151131 9.952 5.828 22.373 -0.1753 0.3294 0.9632 +31913TIP3 H251132 9.837 5.755 22.438 -0.2968 -0.4030 -0.0554 +31914TIP3 OH251133 6.336 7.974 0.751 0.5619 0.5148 0.2003 +31914TIP3 H151134 6.276 7.917 0.799 -0.0165 1.7835 1.0319 +31914TIP3 H251135 6.318 8.061 0.784 3.7713 0.8393 1.4216 +31915TIP3 OH251136 5.373 6.910 2.220 -0.3483 -0.5720 0.5849 +31915TIP3 H151137 5.451 6.928 2.168 -0.6712 -0.2419 0.2104 +31915TIP3 H251138 5.405 6.859 2.295 0.1238 -1.0127 0.0881 +31916TIP3 OH251139 3.926 0.197 2.247 0.7085 -0.0062 -0.7117 +31916TIP3 H151140 3.837 0.202 2.282 -0.0054 1.2969 -2.5530 +31916TIP3 H251141 3.982 0.199 2.324 -0.8317 -0.9415 0.5087 +31917TIP3 OH251142 0.970 2.719 22.024 -0.1437 0.2198 0.7995 +31917TIP3 H151143 0.994 2.774 21.950 -0.1763 -1.8904 -0.9045 +31917TIP3 H251144 0.886 2.752 22.053 -1.2895 -0.2940 -1.6810 +31918TIP3 OH251145 10.573 3.821 1.044 0.5488 0.3501 0.0335 +31918TIP3 H151146 10.660 3.853 1.021 0.0382 2.1165 0.4163 +31918TIP3 H251147 10.574 3.728 1.019 2.1880 0.5863 -0.9144 +31919TIP3 OH251148 2.126 10.044 22.343 0.2532 -0.1577 -0.1843 +31919TIP3 H151149 2.182 10.122 22.349 0.6873 -0.5700 2.2755 +31919TIP3 H251150 2.140 10.011 22.254 1.6923 1.3724 -0.5794 +31920TIP3 OH251151 4.577 10.333 2.674 -0.4403 -0.0415 -0.8023 +31920TIP3 H151152 4.632 10.393 2.624 1.0059 -1.1709 -0.6248 +31920TIP3 H251153 4.489 10.370 2.667 -0.0747 0.5695 -3.0363 +31921TIP3 OH251154 3.299 9.157 20.629 -0.7600 -0.5092 0.4352 +31921TIP3 H151155 3.361 9.176 20.700 -0.2149 3.0587 -0.7853 +31921TIP3 H251156 3.353 9.125 20.557 -0.2362 2.1213 -0.4563 +31922TIP3 OH251157 3.437 7.139 22.552 -0.2147 -0.4378 0.1199 +31922TIP3 H151158 3.497 7.213 22.564 -1.3377 1.0049 -2.2918 +31922TIP3 H251159 3.422 7.105 22.640 0.7013 1.9507 1.2829 +31923TIP3 OH251160 1.128 3.081 3.083 -0.4506 0.3663 0.1178 +31923TIP3 H151161 1.117 3.174 3.103 -1.1252 0.6418 -1.4057 +31923TIP3 H251162 1.046 3.055 3.043 0.4391 -0.3889 -1.2951 +31924TIP3 OH251163 10.158 10.526 23.253 0.0833 0.3545 -0.1830 +31924TIP3 H151164 10.077 10.553 23.297 0.2527 1.0159 -0.2704 +31924TIP3 H251165 10.203 10.472 23.318 -0.6278 -0.3835 -0.2841 +31925TIP3 OH251166 5.751 6.948 20.288 -0.3720 0.3775 0.1678 +31925TIP3 H151167 5.752 6.924 20.381 -2.3138 -0.3118 0.0630 +31925TIP3 H251168 5.833 6.912 20.253 -0.4371 -0.9269 1.2587 +31926TIP3 OH251169 5.336 9.763 23.227 -0.1123 0.2449 -0.5988 +31926TIP3 H151170 5.413 9.709 23.243 -0.5295 0.3176 2.1855 +31926TIP3 H251171 5.279 9.709 23.173 0.4199 -1.2401 0.2629 +31927TIP3 OH251172 8.105 2.733 2.806 0.1927 0.0168 0.0939 +31927TIP3 H151173 8.097 2.638 2.799 -1.1878 0.0731 0.6000 +31927TIP3 H251174 8.199 2.749 2.815 0.3275 -1.4032 1.4268 +31928TIP3 OH251175 2.480 11.172 1.550 -0.2363 -0.1253 0.5115 +31928TIP3 H151176 2.410 11.237 1.559 -0.1009 0.3372 -1.3376 +31928TIP3 H251177 2.435 11.088 1.542 -0.5469 0.0664 0.2257 +31929TIP3 OH251178 3.999 2.514 22.385 -0.1800 -0.0765 -0.1742 +31929TIP3 H151179 3.969 2.456 22.315 -1.0652 0.6824 -0.4557 +31929TIP3 H251180 4.087 2.541 22.357 0.2813 -1.3422 0.0199 +31930TIP3 OH251181 10.053 11.217 1.827 0.6003 -0.5124 -0.3233 +31930TIP3 H151182 9.992 11.247 1.760 -0.0605 -0.0761 0.4576 +31930TIP3 H251183 10.039 11.122 1.831 -0.2953 -0.3682 0.1039 +31931TIP3 OH251184 8.136 2.719 20.666 0.4002 0.2241 -0.1765 +31931TIP3 H151185 8.052 2.694 20.627 -0.1234 -0.1812 1.1727 +31931TIP3 H251186 8.172 2.638 20.702 -0.3454 0.9548 2.4171 +31932TIP3 OH251187 4.282 2.160 20.887 -0.5142 0.0228 0.5584 +31932TIP3 H151188 4.375 2.183 20.891 -0.9248 1.7099 3.2056 +31932TIP3 H251189 4.238 2.241 20.862 -1.3212 -0.7414 -0.6162 +31933TIP3 OH251190 6.650 10.026 3.058 0.1946 -0.3236 -0.3227 +31933TIP3 H151191 6.587 10.098 3.064 0.4116 -0.0960 -0.7140 +31933TIP3 H251192 6.721 10.061 3.003 0.5741 -0.6366 -0.0388 +31934TIP3 OH251193 4.607 0.901 3.052 0.2522 0.4002 -0.3972 +31934TIP3 H151194 4.619 0.806 3.055 0.4853 0.4207 -0.6464 +31934TIP3 H251195 4.598 0.927 3.143 -0.6405 0.0378 -0.3651 +31935TIP3 OH251196 4.868 4.621 0.384 -0.3829 -0.1569 0.0780 +31935TIP3 H151197 4.935 4.631 0.317 -0.3548 -0.1710 0.1042 +31935TIP3 H251198 4.840 4.711 0.403 0.4677 -0.0474 0.9205 +31936TIP3 OH251199 8.214 1.877 20.222 -0.1528 -0.0741 -0.4340 +31936TIP3 H151200 8.217 1.786 20.250 -0.7560 -0.1681 -0.6591 +31936TIP3 H251201 8.134 1.884 20.169 -0.1515 0.5985 -0.3626 +31937TIP3 OH251202 6.544 0.201 2.855 0.0898 0.0767 0.4162 +31937TIP3 H151203 6.485 0.128 2.839 -0.5779 -0.1027 3.1963 +31937TIP3 H251204 6.626 0.161 2.884 1.4437 0.3546 -2.6753 +31938TIP3 OH251205 3.765 10.844 2.944 0.0236 0.1968 -0.3559 +31938TIP3 H151206 3.688 10.897 2.922 -1.2806 -1.4333 0.0761 +31938TIP3 H251207 3.785 10.797 2.863 -3.1120 -3.7395 0.7877 +31939TIP3 OH251208 4.323 9.472 0.810 0.4041 -0.1313 0.5436 +31939TIP3 H151209 4.249 9.413 0.825 -0.5102 0.6500 -0.6447 +31939TIP3 H251210 4.355 9.449 0.723 0.1154 0.9867 0.1139 +31940TIP3 OH251211 4.845 10.004 1.347 -0.3008 0.0194 -0.6403 +31940TIP3 H151212 4.756 10.018 1.381 0.3543 0.9402 0.7648 +31940TIP3 H251213 4.883 10.092 1.342 1.3643 -0.5350 1.1704 +31941TIP3 OH251214 8.975 4.552 0.677 0.3448 -0.1003 0.7105 +31941TIP3 H151215 8.913 4.548 0.604 0.6795 -0.9702 0.4588 +31941TIP3 H251216 8.922 4.537 0.755 -0.0455 1.0269 0.6732 +31942TIP3 OH251217 2.762 2.162 20.978 0.4721 -0.1458 -0.2512 +31942TIP3 H151218 2.830 2.179 21.044 0.4902 -1.0444 -0.0322 +31942TIP3 H251219 2.702 2.236 20.987 -0.9087 -1.4475 2.5462 +31943TIP3 OH251220 1.541 4.607 4.030 -0.3417 -0.3347 0.3836 +31943TIP3 H151221 1.568 4.516 4.044 0.8053 -0.4762 -2.1621 +31943TIP3 H251222 1.616 4.659 4.059 -1.0041 -0.1581 1.8556 +31944TIP3 OH251223 2.680 1.742 3.059 1.1868 -0.4661 -0.2720 +31944TIP3 H151224 2.674 1.701 2.973 0.9750 1.4875 -1.2363 +31944TIP3 H251225 2.591 1.738 3.094 -0.2934 3.9219 -2.7603 +31945TIP3 OH251226 11.480 1.281 1.528 0.5446 0.4812 -0.1042 +31945TIP3 H151227 11.401 1.227 1.516 0.5267 0.2162 1.0824 +31945TIP3 H251228 11.464 1.358 1.473 -0.4139 0.2939 -0.1153 +31946TIP3 OH251229 7.208 4.528 2.754 0.6452 0.1443 -0.6402 +31946TIP3 H151230 7.183 4.616 2.728 -2.1524 0.1656 1.5681 +31946TIP3 H251231 7.285 4.540 2.810 -0.2510 1.3428 0.3862 +31947TIP3 OH251232 11.505 10.959 0.302 -0.3825 -0.0188 -0.3712 +31947TIP3 H151233 11.523 10.891 0.237 -1.2919 0.4877 -1.1831 +31947TIP3 H251234 11.478 11.035 0.250 -0.9343 0.4597 0.5894 +31948TIP3 OH251235 0.256 4.864 2.379 -0.0887 0.2301 -0.0804 +31948TIP3 H151236 0.220 4.849 2.466 -2.0448 -3.3771 -1.2978 +31948TIP3 H251237 0.301 4.782 2.357 -1.1702 0.3020 -3.0420 +31949TIP3 OH251238 0.999 7.900 4.054 -0.0063 0.1456 0.2295 +31949TIP3 H151239 0.992 7.870 4.145 -2.2412 -1.6794 -0.4235 +31949TIP3 H251240 1.005 7.819 4.003 -2.3108 0.9000 -1.4285 +31950TIP3 OH251241 4.825 6.267 2.542 0.0989 -0.0514 0.1135 +31950TIP3 H151242 4.837 6.249 2.449 1.5520 -1.7480 0.5709 +31950TIP3 H251243 4.730 6.267 2.555 -0.1018 -0.6858 -1.2144 +31951TIP3 OH251244 7.904 7.244 22.881 0.4958 -0.0418 -0.5095 +31951TIP3 H151245 7.865 7.206 22.960 0.4161 1.4865 0.2076 +31951TIP3 H251246 7.829 7.274 22.830 0.6080 0.0620 -0.6108 +31952TIP3 OH251247 2.994 3.283 2.687 0.4385 0.1673 0.0809 +31952TIP3 H151248 2.939 3.234 2.626 1.3615 -0.0334 -0.6175 +31952TIP3 H251249 2.938 3.353 2.720 -1.4234 -2.1775 2.2751 +31953TIP3 OH251250 0.919 11.581 23.511 0.0103 0.6300 0.0454 +31953TIP3 H151251 0.900 11.665 23.469 -1.9238 0.1231 -0.2011 +31953TIP3 H251252 0.934 11.521 23.437 -0.9554 0.2719 0.1254 +31954TIP3 OH251253 10.463 9.247 21.620 0.2312 -0.1400 0.0751 +31954TIP3 H151254 10.550 9.231 21.658 -0.1420 -2.3782 0.1078 +31954TIP3 H251255 10.470 9.213 21.531 -0.5705 -0.1746 0.0241 +31955TIP3 OH251256 10.790 9.831 2.430 -0.3758 -0.2997 0.2106 +31955TIP3 H151257 10.712 9.816 2.483 -1.0960 1.0470 -0.4232 +31955TIP3 H251258 10.759 9.832 2.340 0.1290 1.4870 0.0133 +31956TIP3 OH251259 1.985 0.951 22.694 -0.2422 -0.1802 -0.2015 +31956TIP3 H151260 2.056 0.899 22.656 -0.3806 -0.6075 0.1150 +31956TIP3 H251261 1.972 1.023 22.633 -0.4180 -0.8217 -0.9362 +31957TIP3 OH251262 1.328 4.935 1.313 0.6225 0.0616 0.0264 +31957TIP3 H151263 1.343 5.029 1.321 -0.3826 0.3120 -0.7109 +31957TIP3 H251264 1.383 4.907 1.240 0.8472 0.0950 0.1831 +31958TIP3 OH251265 1.678 4.353 23.412 -0.4460 -0.3741 0.3185 +31958TIP3 H151266 1.732 4.432 23.405 -1.1112 0.0428 -0.2514 +31958TIP3 H251267 1.591 4.381 23.384 -1.5877 -0.4257 3.4027 +31959TIP3 OH251268 2.587 3.272 2.450 0.1695 0.0034 -0.5127 +31959TIP3 H151269 2.545 3.249 2.533 -0.5973 -0.4006 -0.9949 +31959TIP3 H251270 2.678 3.291 2.473 0.1118 -0.6722 0.3346 +31960TIP3 OH251271 11.332 8.000 22.736 0.1957 -0.6615 -0.8777 +31960TIP3 H151272 11.256 7.981 22.790 -1.6030 3.9838 -1.2846 +31960TIP3 H251273 11.312 7.962 22.650 -1.7910 0.5054 -0.9825 +31961TIP3 OH251274 11.298 6.316 2.773 -0.0411 -0.5998 0.0216 +31961TIP3 H151275 11.219 6.354 2.812 -0.2716 -0.7452 -0.2955 +31961TIP3 H251276 11.361 6.312 2.844 0.3371 1.3473 -0.1593 +31962TIP3 OH251277 9.437 9.003 4.492 0.0504 0.2064 0.5857 +31962TIP3 H151278 9.468 9.085 4.531 2.1434 -0.1571 -0.1407 +31962TIP3 H251279 9.351 8.989 4.530 0.6895 1.4409 2.6716 +31963TIP3 OH251280 6.316 4.481 20.505 -0.3926 -0.0993 -0.7329 +31963TIP3 H151281 6.281 4.569 20.520 -0.9471 -0.4597 0.1275 +31963TIP3 H251282 6.367 4.490 20.424 -1.5968 0.6926 -1.4347 +31964TIP3 OH251283 7.329 3.539 2.243 -0.2898 0.0603 0.4162 +31964TIP3 H151284 7.286 3.599 2.304 0.6236 1.1728 -0.0143 +31964TIP3 H251285 7.284 3.553 2.160 -0.1990 0.0100 0.3592 +31965TIP3 OH251286 3.658 9.613 3.559 0.7891 -0.1965 0.1972 +31965TIP3 H151287 3.693 9.682 3.503 0.6190 -0.5544 -0.3581 +31965TIP3 H251288 3.720 9.606 3.631 -0.3232 2.0643 1.4707 +31966TIP3 OH251289 1.445 2.932 20.770 -0.1381 0.3125 -0.2705 +31966TIP3 H151290 1.404 3.018 20.762 -1.7300 -0.3501 0.2043 +31966TIP3 H251291 1.405 2.894 20.848 -0.1502 -1.1909 -0.9791 +31967TIP3 OH251292 8.477 6.804 1.836 0.2152 0.0052 -0.1899 +31967TIP3 H151293 8.527 6.730 1.870 0.7491 0.2654 -0.3997 +31967TIP3 H251294 8.407 6.816 1.900 1.6051 0.9407 1.2280 +31968TIP3 OH251295 10.293 7.736 3.668 0.3395 0.1320 -0.1975 +31968TIP3 H151296 10.364 7.693 3.621 -0.3056 -0.6139 -0.5140 +31968TIP3 H251297 10.223 7.744 3.603 -0.7340 -1.3243 0.7297 +31969TIP3 OH251298 9.116 4.614 20.008 0.6006 0.0170 0.3137 +31969TIP3 H151299 9.181 4.665 19.960 -0.5586 1.1803 -0.0528 +31969TIP3 H251300 9.052 4.678 20.039 0.5146 -0.8868 2.1497 +31970TIP3 OH251301 5.899 4.241 21.033 0.2934 -0.2866 0.1744 +31970TIP3 H151302 5.845 4.312 21.000 -0.3162 -1.3098 -1.1225 +31970TIP3 H251303 5.976 4.284 21.070 -0.7678 1.1164 0.8391 +31971TIP3 OH251304 0.383 3.783 4.332 0.3388 -0.0794 -0.0180 +31971TIP3 H151305 0.474 3.759 4.344 0.0655 -0.8502 0.6238 +31971TIP3 H251306 0.378 3.875 4.359 0.6794 -0.4044 1.2208 +31972TIP3 OH251307 7.206 3.938 21.829 0.1851 -0.4325 -1.0106 +31972TIP3 H151308 7.116 3.964 21.847 0.3504 -0.3974 -0.1947 +31972TIP3 H251309 7.230 3.882 21.903 0.2091 -2.0013 -2.1512 +31973TIP3 OH251310 5.511 8.286 0.658 -0.3021 0.7747 0.3067 +31973TIP3 H151311 5.455 8.235 0.717 0.6656 0.6585 1.1467 +31973TIP3 H251312 5.488 8.255 0.571 -1.3794 0.5689 0.6504 +31974TIP3 OH251313 5.876 8.708 22.860 0.6572 -0.4684 -0.5183 +31974TIP3 H151314 5.793 8.714 22.907 -0.2298 -2.3310 -1.7403 +31974TIP3 H251315 5.872 8.780 22.796 0.2909 -0.1580 -0.1524 +31975TIP3 OH251316 0.678 10.557 21.026 -0.2373 -0.8172 -0.1393 +31975TIP3 H151317 0.633 10.495 21.084 -1.1381 -0.0835 -0.0247 +31975TIP3 H251318 0.610 10.618 21.000 0.3931 -0.5454 -1.1768 +31976TIP3 OH251319 0.490 4.599 3.963 -0.0236 -0.4875 -0.2060 +31976TIP3 H151320 0.414 4.599 3.906 -1.1470 1.7821 1.1400 +31976TIP3 H251321 0.454 4.607 4.051 1.7263 1.8123 0.4010 +31977TIP3 OH251322 7.501 3.744 19.397 -0.1955 0.1711 -0.4104 +31977TIP3 H151323 7.574 3.696 19.434 0.8063 1.7331 -0.2668 +31977TIP3 H251324 7.475 3.692 19.320 0.1883 -1.0803 0.2745 +31978TIP3 OH251325 8.989 11.457 20.672 0.0658 0.2415 0.7239 +31978TIP3 H151326 8.955 11.439 20.585 -0.2212 0.9569 0.6748 +31978TIP3 H251327 9.050 11.386 20.690 -1.4484 -1.0961 0.8155 +31979TIP3 OH251328 3.818 2.649 4.000 -0.0131 -0.3879 -0.5801 +31979TIP3 H151329 3.738 2.627 3.952 0.0809 0.6090 -1.2408 +31979TIP3 H251330 3.836 2.740 3.975 1.2525 -0.5554 -0.3411 +31980TIP3 OH251331 5.449 6.510 21.789 -0.2830 0.4257 -0.0054 +31980TIP3 H151332 5.427 6.586 21.735 0.3089 1.7076 1.4687 +31980TIP3 H251333 5.514 6.543 21.851 -0.4202 -1.1573 1.0398 +31981TIP3 OH251334 4.843 7.852 1.758 -0.3487 0.7775 0.3520 +31981TIP3 H151335 4.864 7.781 1.819 0.2682 0.4426 -0.2393 +31981TIP3 H251336 4.775 7.816 1.701 -1.6675 1.4306 1.4517 +31982TIP3 OH251337 0.225 10.899 2.790 0.1729 0.1487 -0.2427 +31982TIP3 H151338 0.273 10.975 2.825 1.2831 -1.2748 1.5076 +31982TIP3 H251339 0.134 10.916 2.812 0.2802 1.3786 -0.6733 +31983TIP3 OH251340 9.337 2.670 3.228 -0.1495 -0.2272 0.0516 +31983TIP3 H151341 9.401 2.600 3.216 -1.2413 -1.5338 1.4700 +31983TIP3 H251342 9.322 2.673 3.323 -0.8054 1.3300 -0.0609 +31984TIP3 OH251343 7.659 6.532 2.878 0.1329 0.2795 -0.0313 +31984TIP3 H151344 7.719 6.599 2.911 0.1758 -0.1333 0.7492 +31984TIP3 H251345 7.598 6.516 2.951 -0.4793 0.1760 -0.5594 +31985TIP3 OH251346 2.536 0.779 3.375 -0.0222 -0.1117 -0.6951 +31985TIP3 H151347 2.606 0.721 3.407 -0.0533 0.1299 -0.1695 +31985TIP3 H251348 2.470 0.720 3.341 0.1321 -0.3718 -0.5488 +31986TIP3 OH251349 8.613 10.031 2.890 -0.4551 -0.3009 -0.1335 +31986TIP3 H151350 8.677 9.996 2.828 0.4606 -1.4746 1.3898 +31986TIP3 H251351 8.548 10.076 2.836 1.9987 1.5793 -1.7093 +31987TIP3 OH251352 11.058 6.794 20.727 -0.2079 0.0466 0.6374 +31987TIP3 H151353 11.027 6.768 20.640 -0.9872 -2.4732 1.5794 +31987TIP3 H251354 11.121 6.863 20.711 -0.2016 -0.4826 -1.9489 +31988TIP3 OH251355 4.728 3.739 0.136 0.1006 0.2536 0.1104 +31988TIP3 H151356 4.710 3.832 0.120 0.2193 0.3744 0.6724 +31988TIP3 H251357 4.740 3.733 0.231 -1.8449 -0.6723 0.3454 +31989TIP3 OH251358 3.111 2.921 1.969 0.2234 -0.0968 -0.7373 +31989TIP3 H151359 3.167 2.888 1.899 -2.0343 -2.4255 -1.6112 +31989TIP3 H251360 3.105 3.015 1.954 0.6741 -0.3887 -3.0520 +31990TIP3 OH251361 4.852 2.828 21.041 -0.3356 -0.6308 0.1792 +31990TIP3 H151362 4.928 2.879 21.012 -0.6174 -0.2874 0.0319 +31990TIP3 H251363 4.877 2.796 21.128 -0.0597 -0.4427 0.1714 +31991TIP3 OH251364 8.437 8.737 20.862 -0.2071 0.2399 -0.3797 +31991TIP3 H151365 8.497 8.738 20.936 -0.7592 -1.2548 0.1210 +31991TIP3 H251366 8.491 8.762 20.787 1.0102 -0.8492 0.0902 +31992TIP3 OH251367 2.011 2.336 21.489 0.0737 -0.5062 0.0450 +31992TIP3 H151368 2.027 2.242 21.496 2.4846 -0.1657 -0.0433 +31992TIP3 H251369 1.923 2.343 21.453 -1.7924 -2.6507 3.6255 +31993TIP3 OH251370 0.038 6.410 3.334 -0.5660 0.3884 0.2979 +31993TIP3 H151371 -0.044 6.362 3.344 -0.5645 -0.2536 -2.0915 +31993TIP3 H251372 0.070 6.422 3.423 -1.7144 -2.0504 1.1139 +31994TIP3 OH251373 2.782 1.997 21.992 0.3283 0.2113 0.1594 +31994TIP3 H151374 2.838 1.920 21.988 1.4635 1.0468 -0.9454 +31994TIP3 H251375 2.821 2.053 22.059 -0.5555 -0.1905 1.0360 +31995TIP3 OH251376 7.813 3.606 1.332 0.1464 0.2696 -0.8473 +31995TIP3 H151377 7.850 3.562 1.409 0.1437 0.0981 -0.9428 +31995TIP3 H251378 7.818 3.699 1.352 -2.9019 0.2160 0.8606 +31996TIP3 OH251379 5.469 3.788 2.282 -0.2773 0.3234 -0.4531 +31996TIP3 H151380 5.541 3.824 2.334 0.0678 0.3679 -0.9590 +31996TIP3 H251381 5.436 3.863 2.233 -0.3174 0.1865 -0.6334 +31997TIP3 OH251382 0.199 3.333 20.911 -0.2804 -0.3846 -0.5379 +31997TIP3 H151383 0.295 3.330 20.913 -0.0264 2.2894 -2.5310 +31997TIP3 H251384 0.179 3.424 20.891 -3.3383 -0.5565 1.1545 +31998TIP3 OH251385 10.598 3.001 2.116 0.0010 -0.8797 1.1289 +31998TIP3 H151386 10.558 2.915 2.101 0.3110 -0.5449 -2.8481 +31998TIP3 H251387 10.531 3.064 2.089 1.1406 -0.1235 -0.1011 +31999TIP3 OH251388 6.000 1.037 21.470 -0.2295 -0.2657 0.2967 +31999TIP3 H151389 5.925 0.982 21.495 -1.0944 0.4419 -0.6344 +31999TIP3 H251390 6.067 1.017 21.535 -0.6050 -2.2166 0.1603 +32000TIP3 OH251391 4.026 1.021 1.117 -0.1113 -0.9637 -0.8534 +32000TIP3 H151392 4.100 0.979 1.161 -1.4878 1.1018 4.2021 +32000TIP3 H251393 3.960 0.952 1.110 -0.2008 -1.2249 1.6364 +32001TIP3 OH251394 11.201 1.498 20.362 0.1246 0.4847 -0.1377 +32001TIP3 H151395 11.162 1.410 20.359 -1.2119 1.0684 -0.2880 +32001TIP3 H251396 11.295 1.482 20.347 -0.1457 -0.8751 -0.5887 +32002TIP3 OH251397 5.230 2.637 20.948 -0.0454 -0.3729 -0.2961 +32002TIP3 H151398 5.262 2.726 20.961 1.1277 -0.7303 -0.6455 +32002TIP3 H251399 5.302 2.591 20.904 -0.4157 -1.6517 0.3828 +32003TIP3 OH251400 0.568 7.106 21.083 0.2050 0.6076 -0.0881 +32003TIP3 H151401 0.532 7.079 20.998 0.5219 -1.3992 0.3615 +32003TIP3 H251402 0.519 7.185 21.106 -2.8882 -1.1152 -0.2180 +32004TIP3 OH251403 1.802 2.086 4.640 -0.7262 -0.2683 0.5017 +32004TIP3 H151404 1.826 2.179 4.642 -0.8887 -0.2135 0.0669 +32004TIP3 H251405 1.857 2.049 4.571 -1.1412 -0.3509 0.2076 +32005TIP3 OH251406 9.129 10.263 1.289 0.9433 0.1865 0.6083 +32005TIP3 H151407 9.150 10.356 1.287 -0.7825 0.5933 0.2616 +32005TIP3 H251408 9.103 10.242 1.200 -2.3220 0.3118 1.4143 +32006TIP3 OH251409 9.857 0.298 0.118 0.2987 -0.0918 -0.1061 +32006TIP3 H151410 9.906 0.340 0.190 -1.1396 1.8540 -0.1946 +32006TIP3 H251411 9.832 0.212 0.153 -2.2988 1.6175 2.7091 +32007TIP3 OH251412 1.628 7.680 3.338 0.7078 -0.3505 0.2499 +32007TIP3 H151413 1.604 7.659 3.247 1.5496 1.2491 -0.3807 +32007TIP3 H251414 1.544 7.699 3.380 0.4541 1.1963 -0.8483 +32008TIP3 OH251415 8.612 1.893 21.339 0.1382 -0.1985 0.1512 +32008TIP3 H151416 8.561 1.868 21.262 2.1793 -0.2971 -1.2398 +32008TIP3 H251417 8.619 1.812 21.390 0.8874 -0.8029 -0.8636 +32009TIP3 OH251418 0.090 6.622 1.142 -0.0455 -0.1423 0.2728 +32009TIP3 H151419 0.171 6.663 1.173 -0.5174 0.1096 1.2200 +32009TIP3 H251420 0.119 6.545 1.093 0.7589 -0.1821 0.7941 +32010TIP3 OH251421 8.289 3.051 3.620 0.4385 -0.0421 0.2747 +32010TIP3 H151422 8.286 3.001 3.701 2.9756 0.5224 0.8141 +32010TIP3 H251423 8.367 3.019 3.575 0.2756 1.1484 -0.9140 +32011TIP3 OH251424 3.927 2.059 0.979 0.4620 -0.9407 0.2046 +32011TIP3 H151425 3.998 2.048 0.916 0.5314 1.6751 -0.2714 +32011TIP3 H251426 3.847 2.042 0.928 0.6220 -1.6779 0.1821 +32012TIP3 OH251427 0.725 2.448 9.813 -0.6493 0.3261 -0.7567 +32012TIP3 H151428 0.810 2.447 9.858 -0.4783 1.7933 -0.9900 +32012TIP3 H251429 0.661 2.439 9.883 -0.3161 -2.5244 -0.7238 +32013TIP3 OH251430 0.238 10.519 0.145 0.1802 0.2879 -0.5682 +32013TIP3 H151431 0.197 10.468 0.215 -0.6295 0.6248 -0.7906 +32013TIP3 H251432 0.315 10.558 0.187 0.3416 -0.4273 -0.1758 +32014TIP3 OH251433 10.422 0.076 0.004 0.0084 -0.1721 0.0801 +32014TIP3 H151434 10.476 0.075 0.083 0.9478 0.8265 -0.5337 +32014TIP3 H251435 10.358 0.007 0.019 -1.5249 1.6235 2.9107 +32015TIP3 OH251436 11.377 5.155 21.819 -0.1141 -0.3983 -0.5534 +32015TIP3 H151437 11.287 5.163 21.790 -0.3941 1.3559 0.6069 +32015TIP3 H251438 11.427 5.211 21.759 -0.1144 0.1647 -0.0440 +32016TIP3 OH251439 0.720 7.604 1.889 0.1511 -0.4324 0.1748 +32016TIP3 H151440 0.633 7.565 1.902 0.9585 -1.7936 1.6777 +32016TIP3 H251441 0.716 7.687 1.937 -0.1862 -0.6843 0.5906 +32017TIP3 OH251442 4.612 5.969 22.586 -0.3342 -0.0453 0.1134 +32017TIP3 H151443 4.582 5.979 22.676 0.6292 -0.0152 0.4443 +32017TIP3 H251444 4.606 6.058 22.550 -2.4131 -0.3548 -0.4338 +32018TIP3 OH251445 6.274 11.388 0.767 -0.4429 0.4532 0.3095 +32018TIP3 H151446 6.256 11.482 0.758 -0.7731 0.4207 0.6010 +32018TIP3 H251447 6.255 11.352 0.680 1.5104 0.9296 -0.3749 +32019TIP3 OH251448 0.707 5.471 20.161 0.1366 -0.2570 -0.1034 +32019TIP3 H151449 0.612 5.482 20.162 0.1656 0.0228 -0.2924 +32019TIP3 H251450 0.740 5.542 20.216 0.2687 0.0338 -0.5442 +32020TIP3 OH251451 3.429 7.700 12.428 0.2379 0.1387 -0.1580 +32020TIP3 H151452 3.523 7.697 12.410 0.2494 2.1057 -0.5800 +32020TIP3 H251453 3.416 7.630 12.492 1.8856 -0.5140 -0.4668 +32021TIP3 OH251454 2.675 8.741 2.214 -0.6451 -0.5466 -0.4660 +32021TIP3 H151455 2.589 8.749 2.173 0.3329 -1.0378 -2.8129 +32021TIP3 H251456 2.737 8.762 2.143 1.1859 -0.7647 0.9890 +32022TIP3 OH251457 6.169 2.068 20.791 -0.4533 0.0725 0.2446 +32022TIP3 H151458 6.250 2.119 20.793 -0.3258 -0.0703 -0.8941 +32022TIP3 H251459 6.179 2.010 20.716 -0.2229 -2.2678 1.9678 +32023TIP3 OH251460 2.886 6.414 0.591 -0.0058 0.4587 -0.3693 +32023TIP3 H151461 2.797 6.449 0.583 -0.6015 -0.9226 -0.0342 +32023TIP3 H251462 2.884 6.361 0.671 0.1612 -2.2085 -1.9957 +32024TIP3 OH251463 2.821 10.665 21.886 -0.2532 -0.2538 -0.0724 +32024TIP3 H151464 2.739 10.633 21.925 -0.9138 0.5635 -0.7772 +32024TIP3 H251465 2.794 10.715 21.810 0.9283 -0.1785 -0.4590 +32025TIP3 OH251466 8.000 3.984 20.371 0.3530 0.8598 0.1976 +32025TIP3 H151467 7.956 4.066 20.392 -1.3418 -0.0870 0.5245 +32025TIP3 H251468 7.990 3.974 20.277 0.4179 0.9288 0.1830 +32026TIP3 OH251469 8.235 0.451 19.443 0.3360 -0.3330 0.1240 +32026TIP3 H151470 8.159 0.441 19.501 0.3294 1.9312 0.5998 +32026TIP3 H251471 8.197 0.473 19.358 0.4129 0.5923 0.3135 +32027TIP3 OH251472 1.745 10.778 20.230 0.6187 0.3744 0.2603 +32027TIP3 H151473 1.699 10.860 20.217 1.2547 0.8979 1.1871 +32027TIP3 H251474 1.703 10.739 20.307 0.4207 -0.0991 -0.0831 +32028TIP3 OH251475 7.136 10.445 20.815 -0.2560 0.0761 0.8047 +32028TIP3 H151476 7.132 10.532 20.775 0.3062 0.1788 0.9736 +32028TIP3 H251477 7.217 10.444 20.865 -0.8896 -0.0919 1.8750 +32029TIP3 OH251478 8.082 9.167 23.529 -1.2732 -0.5661 0.5251 +32029TIP3 H151479 8.081 9.090 23.472 0.2805 -0.7010 0.6284 +32029TIP3 H251480 8.066 9.241 23.470 0.5673 -0.6781 -0.1991 +32030TIP3 OH251481 2.384 5.449 2.428 0.3399 -0.2344 -0.3915 +32030TIP3 H151482 2.464 5.402 2.451 0.2149 -0.6332 -0.7477 +32030TIP3 H251483 2.346 5.473 2.513 1.2315 0.6596 -0.2309 +32031TIP3 OH251484 2.180 4.732 0.278 0.8393 0.2053 0.5493 +32031TIP3 H151485 2.205 4.687 0.198 -0.5154 -0.7838 0.6359 +32031TIP3 H251486 2.118 4.800 0.250 0.5889 0.0513 0.7253 +32032TIP3 OH251487 4.260 1.707 21.686 -0.3713 0.1164 0.3306 +32032TIP3 H151488 4.301 1.733 21.768 2.1467 0.2450 -0.8965 +32032TIP3 H251489 4.251 1.612 21.692 1.7879 -0.1483 -0.0494 +32033TIP3 OH251490 3.013 5.344 19.562 -0.1543 0.3898 -0.5030 +32033TIP3 H151491 3.052 5.367 19.478 0.4502 -0.0051 -0.3402 +32033TIP3 H251492 2.982 5.427 19.598 -0.4930 0.5462 -1.1557 +32034TIP3 OH251493 9.770 3.558 0.077 -0.2224 -0.1158 0.0416 +32034TIP3 H151494 9.760 3.634 0.020 1.2119 0.0536 -0.0275 +32034TIP3 H251495 9.776 3.594 0.165 0.8029 -0.0877 -0.0209 +32035TIP3 OH251496 4.515 7.763 21.615 0.0648 0.9288 0.6153 +32035TIP3 H151497 4.472 7.776 21.699 -0.8060 2.9189 -0.1007 +32035TIP3 H251498 4.464 7.694 21.572 -0.9088 1.5240 0.7885 +32036TIP3 OH251499 5.328 1.836 20.371 0.2317 0.0322 0.5924 +32036TIP3 H151500 5.423 1.844 20.380 0.0956 0.8743 1.4504 +32036TIP3 H251501 5.312 1.742 20.369 1.3428 -0.2439 -2.8072 +32037TIP3 OH251502 10.572 9.505 2.708 0.1783 0.1387 -0.0578 +32037TIP3 H151503 10.590 9.515 2.801 -0.6193 -1.2553 0.2644 +32037TIP3 H251504 10.612 9.422 2.684 1.8725 1.2636 -1.3845 +32038TIP3 OH251505 11.031 1.568 21.396 -0.2708 -0.5608 0.0365 +32038TIP3 H151506 10.973 1.561 21.472 -1.1935 0.2506 -0.5719 +32038TIP3 H251507 11.067 1.656 21.402 -0.1389 -0.5897 -0.3354 +32039TIP3 OH251508 0.754 2.069 4.217 -1.1635 -0.1155 -0.2130 +32039TIP3 H151509 0.748 2.152 4.169 0.8819 -1.4572 -3.0054 +32039TIP3 H251510 0.695 2.010 4.170 1.1419 -1.5592 -1.4222 +32040TIP3 OH251511 0.015 4.345 22.951 0.3317 -0.0215 -0.1636 +32040TIP3 H151512 0.044 4.431 22.919 0.4526 -0.0466 -0.1219 +32040TIP3 H251513 0.021 4.352 23.046 0.7846 -0.2280 -0.1708 +32041TIP3 OH251514 2.437 10.179 23.391 -0.8591 -0.2058 -0.3824 +32041TIP3 H151515 2.448 10.238 23.466 0.2901 -2.1594 1.0972 +32041TIP3 H251516 2.513 10.195 23.336 0.0822 -1.0271 0.6116 +32042TIP3 OH251517 8.155 5.939 20.904 0.0542 0.4520 0.0265 +32042TIP3 H151518 8.080 5.884 20.878 -0.0157 -0.2325 1.5410 +32042TIP3 H251519 8.129 5.975 20.989 1.2490 0.5937 0.3419 +32043TIP3 OH251520 4.958 8.969 18.724 -0.4898 -0.2450 -0.2449 +32043TIP3 H151521 4.884 9.003 18.774 1.1657 0.4710 1.9106 +32043TIP3 H251522 4.969 9.030 18.651 -1.5744 0.0432 -0.1746 +32044TIP3 OH251523 3.502 1.686 0.997 0.0175 -0.1514 -0.2353 +32044TIP3 H151524 3.432 1.739 0.959 0.8366 0.5031 -0.8826 +32044TIP3 H251525 3.538 1.740 1.067 2.2257 1.1636 -2.2122 +32045TIP3 OH251526 0.835 5.604 22.169 -0.2138 0.6097 0.2792 +32045TIP3 H151527 0.875 5.680 22.127 0.5079 0.0727 -0.0117 +32045TIP3 H251528 0.907 5.545 22.186 -0.8603 -0.3262 -0.1350 +32046TIP3 OH251529 1.559 8.680 22.175 0.2722 -0.5063 0.2824 +32046TIP3 H151530 1.526 8.652 22.089 -2.3202 0.6892 0.8040 +32046TIP3 H251531 1.652 8.699 22.159 -0.0140 -0.7602 -2.1353 +32047TIP3 OH251532 3.402 11.368 3.058 0.2721 0.3800 -0.0992 +32047TIP3 H151533 3.380 11.304 3.126 -2.3136 1.3776 0.1124 +32047TIP3 H251534 3.401 11.453 3.103 -0.5906 0.9685 -1.1806 +32048TIP3 OH251535 4.858 0.220 2.257 -0.0140 -0.3636 0.2233 +32048TIP3 H151536 4.768 0.252 2.250 0.1463 0.0632 0.0847 +32048TIP3 H251537 4.853 0.128 2.233 -0.3906 -0.3039 0.0675 +32049TIP3 OH251538 1.896 8.747 22.683 -0.4098 -0.2828 0.7084 +32049TIP3 H151539 1.924 8.716 22.598 0.2451 -0.6847 1.0632 +32049TIP3 H251540 1.805 8.775 22.670 -1.8244 -4.2155 0.7717 +32050TIP3 OH251541 7.065 1.367 19.247 0.4478 0.7144 -0.2212 +32050TIP3 H151542 7.021 1.301 19.194 2.4021 -0.9049 0.0380 +32050TIP3 H251543 7.087 1.437 19.184 0.2915 0.1016 -0.9739 +32051TIP3 OH251544 3.217 8.543 21.386 0.3192 -0.1339 0.1652 +32051TIP3 H151545 3.174 8.473 21.338 0.9173 -0.5002 0.1526 +32051TIP3 H251546 3.249 8.603 21.319 -0.2658 0.2016 0.1784 +32052TIP3 OH251547 2.939 9.273 23.002 0.0091 0.4270 -0.4280 +32052TIP3 H151548 2.919 9.185 22.972 -0.6754 0.3450 0.2508 +32052TIP3 H251549 3.023 9.294 22.960 -0.1397 -0.2866 -1.1087 +32053TIP3 OH251550 11.023 5.004 0.514 -0.0580 0.1065 0.1083 +32053TIP3 H151551 11.072 4.924 0.535 -1.6689 -0.8447 0.4519 +32053TIP3 H251552 11.077 5.075 0.547 0.8234 -0.9275 0.9520 +32054TIP3 OH251553 10.817 5.607 2.329 -0.0303 0.5256 0.8268 +32054TIP3 H151554 10.890 5.658 2.294 -0.7360 0.8728 -0.2066 +32054TIP3 H251555 10.837 5.517 2.305 -0.5796 0.7781 -0.6783 +32055TIP3 OH251556 4.128 10.312 2.148 -0.2202 -0.0204 0.1700 +32055TIP3 H151557 4.091 10.334 2.063 2.0948 -1.8334 -1.4519 +32055TIP3 H251558 4.189 10.383 2.167 -0.9088 0.5025 0.4690 +32056TIP3 OH251559 10.904 10.548 20.707 -0.4872 -0.1090 0.1936 +32056TIP3 H151560 10.981 10.601 20.689 -0.8391 0.5995 0.7254 +32056TIP3 H251561 10.873 10.521 20.620 1.0412 -1.4367 0.0130 +32057TIP3 OH251562 7.679 11.283 3.950 -0.7184 0.3588 -0.2721 +32057TIP3 H151563 7.608 11.254 3.893 0.8919 -1.6724 -1.3655 +32057TIP3 H251564 7.649 11.263 4.038 -1.5690 -0.2963 -0.7025 +32058TIP3 OH251565 1.874 9.754 2.978 -0.1262 0.1892 -0.0303 +32058TIP3 H151566 1.959 9.796 2.980 -0.1984 0.3567 1.6703 +32058TIP3 H251567 1.822 9.806 2.916 -0.3802 3.0288 2.3314 +32059TIP3 OH251568 5.019 0.705 1.557 0.6711 0.1480 -0.2452 +32059TIP3 H151569 4.985 0.793 1.543 1.3003 0.4661 0.1700 +32059TIP3 H251570 5.114 0.715 1.555 0.7597 -0.3468 0.7850 +32060TIP3 OH251571 0.288 6.756 1.279 0.1714 -0.1419 0.4040 +32060TIP3 H151572 0.363 6.709 1.315 0.4159 -0.5297 -0.5817 +32060TIP3 H251573 0.254 6.808 1.353 1.9279 0.7249 0.6479 +32061TIP3 OH251574 0.594 2.137 20.938 -0.6438 -0.3654 -0.3037 +32061TIP3 H151575 0.530 2.154 21.006 -0.7273 -2.1670 0.1261 +32061TIP3 H251576 0.676 2.120 20.985 -0.2943 0.0800 -0.7401 +32062TIP3 OH251577 7.676 8.361 23.246 -0.3341 0.4153 -0.5529 +32062TIP3 H151578 7.631 8.325 23.323 -3.2564 1.3915 -1.6490 +32062TIP3 H251579 7.674 8.291 23.181 1.8771 -0.3090 0.0691 +32063TIP3 OH251580 3.154 7.132 22.447 -0.0440 0.0218 -0.3462 +32063TIP3 H151581 3.247 7.155 22.450 -0.1683 0.6041 -0.7537 +32063TIP3 H251582 3.110 7.212 22.419 -0.9701 0.5399 2.3153 +32064TIP3 OH251583 8.349 10.253 21.919 -0.1833 0.5922 -0.0383 +32064TIP3 H151584 8.262 10.218 21.905 0.0961 0.2034 -0.8858 +32064TIP3 H251585 8.408 10.179 21.903 0.3133 0.9306 0.1845 +32065TIP3 OH251586 0.290 5.114 2.263 0.5934 -0.2100 -0.5993 +32065TIP3 H151587 0.282 5.021 2.286 -2.7945 0.0311 -0.2421 +32065TIP3 H251588 0.330 5.155 2.339 -0.6580 -0.9883 0.5246 +32066TIP3 OH251589 3.330 10.096 0.149 0.4504 -0.3637 -0.0575 +32066TIP3 H151590 3.243 10.091 0.189 0.0203 0.3882 -0.8566 +32066TIP3 H251591 3.348 10.007 0.120 -1.7539 0.0638 -3.2813 +32067TIP3 OH251592 0.776 6.706 3.329 -0.5359 0.5113 0.3501 +32067TIP3 H151593 0.695 6.676 3.288 0.3901 0.6859 -1.7307 +32067TIP3 H251594 0.807 6.630 3.378 -0.6230 -0.4749 -1.0502 +32068TIP3 OH251595 7.851 8.762 1.429 0.3255 0.5347 -0.2468 +32068TIP3 H151596 7.822 8.762 1.520 0.0175 2.5303 -0.3107 +32068TIP3 H251597 7.790 8.704 1.384 0.3049 -0.2348 0.7443 +32069TIP3 OH251598 5.203 0.293 21.335 0.1450 0.2452 -0.2393 +32069TIP3 H151599 5.195 0.387 21.349 1.2184 0.1512 1.1656 +32069TIP3 H251600 5.281 0.268 21.384 0.6225 -1.1773 -1.6385 +32070TIP3 OH251601 9.719 11.625 2.722 -0.0586 0.5675 -0.0102 +32070TIP3 H151602 9.688 11.577 2.645 -0.5885 0.4013 0.2998 +32070TIP3 H251603 9.813 11.608 2.725 -0.0226 0.6187 -0.6484 +32071TIP3 OH251604 7.907 7.559 19.582 0.4975 -0.3269 0.0556 +32071TIP3 H151605 7.989 7.528 19.544 -1.1538 -4.5297 -0.5360 +32071TIP3 H251606 7.849 7.571 19.507 0.2708 2.0049 0.5181 +32072TIP3 OH251607 6.549 2.339 20.178 -0.1648 -0.2825 -0.0586 +32072TIP3 H151608 6.640 2.323 20.151 0.1860 1.7255 -0.2435 +32072TIP3 H251609 6.496 2.312 20.103 0.0438 -3.4864 0.8221 +32073TIP3 OH251610 2.273 1.988 22.220 0.0440 0.2810 0.9208 +32073TIP3 H151611 2.294 1.998 22.127 0.3849 -0.0525 0.9583 +32073TIP3 H251612 2.198 1.929 22.221 0.0027 0.3319 0.8536 +32074TIP3 OH251613 5.821 4.454 3.744 0.4185 0.0457 0.1911 +32074TIP3 H151614 5.799 4.487 3.831 2.6964 0.3502 0.7157 +32074TIP3 H251615 5.893 4.393 3.760 1.3145 0.6000 -1.5274 +32075TIP3 OH251616 10.925 2.110 19.311 0.1192 -0.8550 -0.1660 +32075TIP3 H151617 11.006 2.059 19.314 1.5249 1.2493 -0.2355 +32075TIP3 H251618 10.940 2.176 19.243 -1.6718 -0.3925 -0.1832 +32076TIP3 OH251619 9.374 8.355 3.390 -0.2976 0.0263 -0.0798 +32076TIP3 H151620 9.339 8.267 3.405 0.4797 -0.6638 -1.9582 +32076TIP3 H251621 9.456 8.357 3.438 -0.8191 0.1041 0.8185 +32077TIP3 OH251622 0.770 4.860 1.224 -0.4516 0.1105 -0.2249 +32077TIP3 H151623 0.767 4.828 1.134 0.5887 -0.6712 0.0017 +32077TIP3 H251624 0.857 4.899 1.233 -0.5147 0.1016 0.4713 +32078TIP3 OH251625 4.358 9.735 2.952 0.2195 -0.7521 -0.1145 +32078TIP3 H151626 4.393 9.814 2.911 1.7331 -0.0352 2.3352 +32078TIP3 H251627 4.318 9.766 3.033 0.1240 -2.4238 0.5178 +32079TIP3 OH251628 3.311 7.215 3.239 0.3619 0.0745 -0.0050 +32079TIP3 H151629 3.224 7.200 3.202 -0.0438 0.3893 0.7979 +32079TIP3 H251630 3.295 7.266 3.319 1.1694 -0.9630 0.8515 +32080TIP3 OH251631 5.183 1.123 2.286 -0.0568 -0.8132 -0.1259 +32080TIP3 H151632 5.167 1.204 2.238 -1.7393 0.2784 2.1107 +32080TIP3 H251633 5.096 1.084 2.296 0.5968 -2.3488 -0.2146 +32081TIP3 OH251634 8.914 7.751 4.518 0.1506 0.0732 -0.3663 +32081TIP3 H151635 8.946 7.739 4.429 -0.5809 1.6672 -0.8858 +32081TIP3 H251636 8.966 7.824 4.553 -1.1543 1.0308 -0.3459 +32082TIP3 OH251637 0.245 9.289 2.163 -0.0729 0.0751 -0.4132 +32082TIP3 H151638 0.217 9.221 2.101 -0.4710 -0.8201 0.7263 +32082TIP3 H251639 0.219 9.256 2.249 0.2640 1.4082 0.2230 +32083TIP3 OH251640 1.078 2.648 20.787 -0.3025 -0.7184 -0.3112 +32083TIP3 H151641 1.107 2.680 20.872 -1.3521 -1.8310 0.4983 +32083TIP3 H251642 1.120 2.562 20.778 -0.7816 -0.9304 -0.5680 +32084TIP3 OH251643 9.987 10.930 4.006 -0.3133 0.2738 0.1200 +32084TIP3 H151644 9.970 10.881 4.086 -1.1244 1.6050 0.8013 +32084TIP3 H251645 10.077 10.907 3.982 -0.6407 -1.4875 0.4160 +32085TIP3 OH251646 7.228 10.232 2.461 0.1244 0.3323 -0.1044 +32085TIP3 H151647 7.184 10.307 2.422 -0.4403 -0.1848 -0.4869 +32085TIP3 H251648 7.160 10.187 2.511 -0.0195 -0.9511 -1.3943 +32086TIP3 OH251649 7.962 6.155 19.732 -0.9860 -0.1752 -0.0747 +32086TIP3 H151650 7.904 6.225 19.701 -0.3015 0.0126 -0.9706 +32086TIP3 H251651 8.043 6.169 19.684 -0.4413 -0.8809 0.6243 +32087TIP3 OH251652 1.586 4.411 3.747 -0.5434 0.2383 0.7876 +32087TIP3 H151653 1.621 4.411 3.658 -2.6741 0.2411 -0.1228 +32087TIP3 H251654 1.663 4.415 3.804 0.8586 0.6559 -1.0504 +32088TIP3 OH251655 1.833 11.357 20.857 -0.4155 0.0534 0.4558 +32088TIP3 H151656 1.905 11.419 20.844 -0.7268 1.0315 2.8403 +32088TIP3 H251657 1.872 11.271 20.844 1.5508 0.4889 2.7177 +32089TIP3 OH251658 4.892 9.960 22.481 -0.5713 -0.3041 -0.2723 +32089TIP3 H151659 4.911 10.026 22.547 -1.5150 0.4554 -0.7445 +32089TIP3 H251660 4.943 9.987 22.405 -1.5585 0.3240 -0.7192 +32090TIP3 OH251661 9.948 4.824 0.384 -0.1199 0.2323 0.0126 +32090TIP3 H151662 10.020 4.879 0.352 -0.4372 -0.4922 -2.0688 +32090TIP3 H251663 9.878 4.886 0.403 0.5707 0.8158 0.7388 +32091TIP3 OH251664 10.861 2.509 3.298 0.0723 -0.1354 0.2147 +32091TIP3 H151665 10.932 2.479 3.354 1.3252 0.9840 -0.6968 +32091TIP3 H251666 10.783 2.468 3.334 1.1343 -1.1909 1.4174 +32092TIP3 OH251667 4.318 4.345 21.355 0.6275 -0.4648 0.0622 +32092TIP3 H151668 4.239 4.319 21.403 0.1939 0.9594 0.1507 +32092TIP3 H251669 4.291 4.420 21.303 2.1144 0.5237 0.6731 +32093TIP3 OH251670 11.354 3.156 1.689 0.2232 0.3419 0.1006 +32093TIP3 H151671 11.395 3.207 1.760 0.4934 0.8002 -0.3763 +32093TIP3 H251672 11.427 3.128 1.634 -0.1275 1.6804 -1.0965 +32094TIP3 OH251673 8.542 1.548 23.278 0.3891 0.1998 -0.3831 +32094TIP3 H151674 8.570 1.460 23.253 -3.3465 -1.3406 0.1948 +32094TIP3 H251675 8.493 1.580 23.203 0.2540 1.0745 0.0621 +32095TIP3 OH251676 2.960 3.576 21.765 -0.3293 0.0824 0.0065 +32095TIP3 H151677 2.987 3.640 21.700 1.3646 -0.6720 -0.0811 +32095TIP3 H251678 2.878 3.540 21.731 1.6843 -2.0812 -3.1016 +32096TIP3 OH251679 0.764 6.741 1.200 0.6940 0.5648 0.2859 +32096TIP3 H151680 0.835 6.756 1.262 0.1987 0.2180 0.9512 +32096TIP3 H251681 0.765 6.818 1.143 0.6739 1.2583 1.2018 +32097TIP3 OH251682 6.348 9.750 23.073 -0.0427 0.4396 0.0652 +32097TIP3 H151683 6.390 9.665 23.062 -0.9544 0.1107 -0.8685 +32097TIP3 H251684 6.343 9.787 22.985 -0.9568 0.8338 0.2694 +32098TIP3 OH251685 2.813 7.106 0.811 -0.3481 0.2713 -0.8034 +32098TIP3 H151686 2.739 7.115 0.751 0.3515 1.9986 -1.4832 +32098TIP3 H251687 2.820 7.012 0.826 -1.7186 -0.0564 -1.9315 +32099TIP3 OH251688 1.020 4.430 22.541 -0.5084 -0.2594 -0.4298 +32099TIP3 H151689 1.022 4.522 22.570 -0.3939 -0.4259 0.0899 +32099TIP3 H251690 1.032 4.379 22.621 1.6779 -0.6982 -0.9526 +32100TIP3 OH251691 0.801 1.332 20.283 0.7659 0.6579 0.3617 +32100TIP3 H151692 0.789 1.287 20.367 2.1273 -0.9153 -0.2366 +32100TIP3 H251693 0.713 1.340 20.247 0.4451 -1.3458 0.6112 +32101TIP3 OH251694 1.553 2.103 21.916 -0.0572 0.3905 -0.5163 +32101TIP3 H151695 1.536 2.046 21.991 -1.6612 -1.2305 -2.0151 +32101TIP3 H251696 1.644 2.083 21.892 0.9902 2.0020 1.7788 +32102TIP3 OH251697 9.758 6.155 1.703 0.4048 -0.7389 0.4568 +32102TIP3 H151698 9.772 6.060 1.705 -1.7765 -1.2435 -2.0905 +32102TIP3 H251699 9.670 6.165 1.667 0.6951 2.2907 0.3385 +32103TIP3 OH251700 4.114 3.627 20.226 -0.3451 -0.2990 0.3666 +32103TIP3 H151701 4.034 3.585 20.195 -0.2349 -0.9067 0.8837 +32103TIP3 H251702 4.085 3.712 20.260 -0.6503 -0.1861 -0.1656 +32104TIP3 OH251703 9.712 1.739 2.172 -0.1839 0.2913 -0.2593 +32104TIP3 H151704 9.628 1.727 2.128 -0.6506 -0.7116 0.8363 +32104TIP3 H251705 9.749 1.817 2.132 -2.0685 1.3126 -0.1361 +32105TIP3 OH251706 1.165 7.540 22.333 0.2359 -0.3677 0.3235 +32105TIP3 H151707 1.160 7.472 22.266 -0.0605 0.7970 -0.9052 +32105TIP3 H251708 1.094 7.600 22.311 2.3435 2.0033 -0.6179 +32106TIP3 OH251709 7.548 8.035 21.377 0.3917 -1.0583 0.3541 +32106TIP3 H151710 7.465 8.047 21.424 0.6983 1.2811 0.4300 +32106TIP3 H251711 7.538 8.088 21.298 1.0973 -2.3920 -0.6802 +32107TIP3 OH251712 9.953 11.280 21.152 -0.7353 0.3733 0.4455 +32107TIP3 H151713 10.016 11.321 21.092 -0.1103 -3.0280 -1.4521 +32107TIP3 H251714 9.879 11.255 21.095 -1.3404 -0.5726 1.6052 +32108TIP3 OH251715 2.906 4.468 22.482 0.2485 -0.3677 -0.0051 +32108TIP3 H151716 2.828 4.489 22.533 0.4552 -0.1892 0.2429 +32108TIP3 H251717 2.915 4.373 22.489 -0.0241 -0.4057 -0.1507 +32109TIP3 OH251718 0.089 8.300 20.115 0.6316 -0.2911 -0.3955 +32109TIP3 H151719 0.167 8.251 20.088 -0.5932 -1.4702 -2.0115 +32109TIP3 H251720 0.066 8.352 20.038 -1.7256 -2.0602 -0.9737 +32110TIP3 OH251721 8.506 5.572 22.415 0.6085 -0.2985 -0.0444 +32110TIP3 H151722 8.554 5.651 22.440 0.8214 -0.8360 1.3226 +32110TIP3 H251723 8.458 5.547 22.495 -1.2428 -0.2927 -1.0867 +32111TIP3 OH251724 2.390 0.802 22.764 0.4415 0.1567 1.0356 +32111TIP3 H151725 2.326 0.743 22.804 0.1716 1.1652 2.1537 +32111TIP3 H251726 2.458 0.744 22.730 -0.7138 -0.8972 0.4296 +32112TIP3 OH251727 4.237 2.920 22.345 -0.2330 0.7863 -0.0791 +32112TIP3 H151728 4.305 2.875 22.395 0.0193 1.2912 0.0302 +32112TIP3 H251729 4.155 2.894 22.389 -0.1591 -0.1666 -0.4791 +32113TIP3 OH251730 1.125 5.778 3.105 0.0986 -0.7771 0.4217 +32113TIP3 H151731 1.086 5.733 3.030 0.2415 -0.8479 0.3891 +32113TIP3 H251732 1.054 5.831 3.141 0.4487 0.5477 -0.7585 +32114TIP3 OH251733 10.494 8.938 21.659 -0.7327 -0.0007 0.2989 +32114TIP3 H151734 10.476 9.032 21.659 -0.5050 0.0436 0.2819 +32114TIP3 H251735 10.527 8.920 21.571 2.9765 0.6360 1.3811 +32115TIP3 OH251736 2.203 11.580 21.498 0.5550 0.2458 0.0924 +32115TIP3 H151737 2.222 11.610 21.409 -0.3146 -0.8227 -0.4690 +32115TIP3 H251738 2.172 11.490 21.487 -0.1933 0.3223 1.4088 +32116TIP3 OH251739 6.931 1.222 2.320 -0.5151 0.6210 0.5659 +32116TIP3 H151740 6.982 1.291 2.278 -2.1466 1.9092 0.5993 +32116TIP3 H251741 6.896 1.170 2.248 0.3609 0.0660 0.5269 +32117TIP3 OH251742 4.951 1.635 22.988 -0.4819 -0.2954 0.2105 +32117TIP3 H151743 4.919 1.599 22.905 0.2475 -0.1948 -0.1215 +32117TIP3 H251744 5.022 1.577 23.013 1.0748 1.1839 -0.6061 +32118TIP3 OH251745 10.498 4.262 1.877 0.4002 0.0575 0.5594 +32118TIP3 H151746 10.546 4.343 1.858 1.9361 -0.9812 -0.2709 +32118TIP3 H251747 10.411 4.276 1.841 0.4960 1.5000 0.8414 +32119TIP3 OH251748 7.454 9.591 22.022 -0.2457 -0.6131 -0.3413 +32119TIP3 H151749 7.529 9.556 21.974 -1.7591 -2.8258 -1.3156 +32119TIP3 H251750 7.410 9.513 22.057 -0.1075 0.7892 3.4084 +32120TIP3 OH251751 4.862 9.943 0.256 0.7426 0.7041 0.0828 +32120TIP3 H151752 4.948 9.918 0.221 1.1959 0.2975 1.4268 +32120TIP3 H251753 4.881 9.976 0.344 -0.6452 -1.2467 1.1977 +32121TIP3 OH251754 3.824 1.235 19.895 0.2738 0.1945 -0.3206 +32121TIP3 H151755 3.815 1.304 19.829 -0.7600 0.8431 0.4654 +32121TIP3 H251756 3.848 1.157 19.846 0.8993 0.9894 -1.2987 +32122TIP3 OH251757 6.008 4.255 3.515 0.5688 -0.4891 0.1016 +32122TIP3 H151758 6.083 4.202 3.489 0.2510 -2.0853 2.1583 +32122TIP3 H251759 6.033 4.294 3.599 -0.0796 0.7972 -0.2744 +32123TIP3 OH251760 3.575 6.273 19.384 -0.2290 -0.8385 -0.0300 +32123TIP3 H151761 3.656 6.262 19.335 0.2968 -0.2266 0.6711 +32123TIP3 H251762 3.545 6.184 19.402 -0.6048 -1.0834 -1.6939 +32124TIP3 OH251763 5.980 11.608 2.232 -0.3164 -0.1849 -0.3795 +32124TIP3 H151764 5.917 11.605 2.305 -1.5707 1.3267 -1.3334 +32124TIP3 H251765 6.034 11.684 2.251 0.1234 -0.4832 -0.4356 +32125TIP3 OH251766 11.649 7.661 21.728 0.7141 -0.4344 -0.1360 +32125TIP3 H151767 11.585 7.666 21.800 -0.6582 -0.5826 -1.3008 +32125TIP3 H251768 11.679 7.571 21.729 -1.1543 -1.1186 -1.2443 +32126TIP3 OH251769 6.497 7.024 20.412 -1.0078 -0.0202 -0.1107 +32126TIP3 H151770 6.549 7.065 20.482 0.5642 -0.8980 -0.7337 +32126TIP3 H251771 6.424 7.085 20.399 0.7919 2.2044 -0.4304 +32127TIP3 OH251772 3.530 0.483 0.170 -0.2515 0.1027 -0.1239 +32127TIP3 H151773 3.588 0.559 0.179 1.0052 -0.7765 -0.4422 +32127TIP3 H251774 3.587 0.408 0.188 -1.7621 -0.7218 1.5314 +32128TIP3 OH251775 0.769 7.236 22.171 0.4957 -0.0692 -0.5663 +32128TIP3 H151776 0.794 7.242 22.079 -0.9658 -0.4475 -1.0048 +32128TIP3 H251777 0.674 7.245 22.171 0.4571 -0.2833 0.8872 +32129TIP3 OH251778 11.225 7.178 3.059 -0.5360 -0.4859 0.0060 +32129TIP3 H151779 11.270 7.228 3.126 -3.2450 0.4488 1.2836 +32129TIP3 H251780 11.265 7.207 2.976 1.1248 0.2628 1.0206 +32130TIP3 OH251781 11.089 3.403 22.472 0.2462 -0.3889 -0.0434 +32130TIP3 H151782 11.133 3.474 22.425 0.2842 -1.1711 -1.2457 +32130TIP3 H251783 11.132 3.401 22.557 -1.1448 2.3422 0.8365 +32131TIP3 OH251784 10.290 2.649 3.442 -0.2790 -0.3426 -0.3985 +32131TIP3 H151785 10.356 2.600 3.491 -0.7602 0.1710 0.8057 +32131TIP3 H251786 10.215 2.654 3.501 -1.1355 -0.2669 -1.4539 +32132TIP3 OH251787 8.568 10.291 20.838 0.2151 -0.6069 0.5941 +32132TIP3 H151788 8.602 10.380 20.854 1.3676 -1.2415 1.8444 +32132TIP3 H251789 8.478 10.305 20.809 0.7180 1.0224 -0.3437 +32133TIP3 OH251790 3.802 4.834 21.877 -0.1646 -0.1665 -0.1119 +32133TIP3 H151791 3.732 4.893 21.849 -1.0675 -0.4946 1.3481 +32133TIP3 H251792 3.853 4.818 21.798 -1.0441 1.0245 -0.9523 +32134TIP3 OH251793 8.992 2.978 20.026 0.8833 0.0529 0.0718 +32134TIP3 H151794 8.919 2.916 20.025 -0.5682 1.6806 -1.8536 +32134TIP3 H251795 8.951 3.063 20.040 2.5993 0.8686 0.4574 +32135TIP3 OH251796 5.120 4.901 2.127 -0.5033 0.2731 -0.1333 +32135TIP3 H151797 5.164 4.819 2.149 -1.9791 -0.4298 0.2735 +32135TIP3 H251798 5.125 4.953 2.207 0.4718 0.6283 -0.4045 +32136TIP3 OH251799 10.354 5.784 2.389 0.2830 -0.9167 -0.1339 +32136TIP3 H151800 10.402 5.864 2.408 0.0225 -0.0567 -2.7348 +32136TIP3 H251801 10.423 5.719 2.370 0.4980 -0.4441 -1.0525 +32137TIP3 OH251802 11.072 3.424 0.648 0.1886 0.0693 -0.1926 +32137TIP3 H151803 11.127 3.362 0.599 -0.1592 0.3580 -0.9687 +32137TIP3 H251804 11.118 3.437 0.730 -0.2107 -1.9829 0.4186 +32138TIP3 OH251805 10.308 9.072 19.713 0.0793 0.1479 0.2514 +32138TIP3 H151806 10.234 9.125 19.683 0.4153 0.6242 0.2508 +32138TIP3 H251807 10.269 8.988 19.737 -0.7189 0.8741 1.6961 +32139TIP3 OH251808 1.312 0.196 0.464 0.5407 -0.8156 0.2803 +32139TIP3 H151809 1.359 0.119 0.432 -0.2713 -1.1375 -0.1723 +32139TIP3 H251810 1.376 0.267 0.461 0.5948 -0.8787 -1.8484 +32140TIP3 OH251811 6.196 11.538 2.834 0.5088 -0.1203 -0.3913 +32140TIP3 H151812 6.238 11.455 2.813 0.3124 -0.0473 -1.0959 +32140TIP3 H251813 6.167 11.572 2.750 -0.1859 0.2476 -0.0106 +32141TIP3 OH251814 11.553 6.195 22.678 0.7041 0.1252 0.0775 +32141TIP3 H151815 11.459 6.202 22.690 0.7205 -0.0343 0.3076 +32141TIP3 H251816 11.571 6.240 22.596 0.1785 -1.4025 -0.9259 +32142TIP3 OH251817 10.979 3.280 1.697 -0.0855 -0.4550 0.5223 +32142TIP3 H151818 11.002 3.369 1.668 0.9439 -0.7313 0.4703 +32142TIP3 H251819 10.897 3.292 1.744 -0.6525 0.3363 -0.6052 +32143TIP3 OH251820 1.496 4.884 21.044 -0.0811 0.3414 0.1737 +32143TIP3 H151821 1.575 4.890 21.098 -1.8867 -0.2079 3.1125 +32143TIP3 H251822 1.484 4.791 21.030 0.9454 0.5134 -2.2606 +32144TIP3 OH251823 0.383 1.129 20.402 0.7028 -0.8141 -0.2701 +32144TIP3 H151824 0.391 1.222 20.381 0.2041 -0.2749 1.6735 +32144TIP3 H251825 0.289 1.110 20.393 0.9528 -1.4616 -1.7967 +32145TIP3 OH251826 4.247 7.586 1.674 -0.2556 -0.0587 -0.7896 +32145TIP3 H151827 4.203 7.626 1.600 0.7900 1.9934 -0.3636 +32145TIP3 H251828 4.179 7.578 1.741 -0.7792 -0.2448 -1.3346 +32146TIP3 OH251829 8.339 10.291 0.525 -0.0998 0.2596 0.6040 +32146TIP3 H151830 8.397 10.225 0.563 0.9549 0.6816 -0.2270 +32146TIP3 H251831 8.283 10.317 0.598 -0.5361 -1.5162 0.9596 +32147TIP3 OH251832 7.593 5.833 22.034 0.1703 -0.2628 0.2187 +32147TIP3 H151833 7.568 5.746 22.003 -1.0610 0.5683 -1.2336 +32147TIP3 H251834 7.588 5.889 21.957 0.4349 1.2046 1.2172 +32148TIP3 OH251835 1.645 4.729 19.236 -0.1804 0.0673 0.1609 +32148TIP3 H151836 1.614 4.792 19.171 -0.4510 -2.3733 -2.2803 +32148TIP3 H251837 1.574 4.665 19.243 0.2363 -0.2561 2.2499 +32149TIP3 OH251838 5.775 8.113 0.838 0.2624 0.1640 0.2152 +32149TIP3 H151839 5.749 8.026 0.868 2.4630 -0.5659 0.2604 +32149TIP3 H251840 5.730 8.125 0.755 -0.8935 -0.5568 0.7248 +32150TIP3 OH251841 6.679 8.537 22.092 -0.6894 0.0525 -0.2128 +32150TIP3 H151842 6.685 8.567 22.182 -1.3397 -0.1815 -0.0853 +32150TIP3 H251843 6.769 8.531 22.062 -0.3617 -1.3469 0.9257 +32151TIP3 OH251844 7.619 0.468 22.780 0.4655 -0.2179 -0.3893 +32151TIP3 H151845 7.690 0.411 22.750 -1.1035 -1.8904 -1.0942 +32151TIP3 H251846 7.601 0.439 22.869 -0.8079 -1.3886 -0.9894 +32152TIP3 OH251847 8.401 10.191 23.400 -0.7438 -0.5203 0.5642 +32152TIP3 H151848 8.403 10.159 23.309 -1.4008 3.1448 -0.9325 +32152TIP3 H251849 8.361 10.120 23.449 -0.5660 -2.6021 -2.0446 +32153TIP3 OH251850 3.440 8.200 23.325 0.0161 -0.1109 -0.1124 +32153TIP3 H151851 3.433 8.292 23.350 -0.0450 -0.7067 2.4004 +32153TIP3 H251852 3.392 8.153 23.394 0.6015 -2.0714 -0.9503 +32154TIP3 OH251853 4.139 0.456 0.281 0.3005 -0.5689 -0.9734 +32154TIP3 H151854 4.181 0.542 0.273 0.6960 -0.6565 0.0293 +32154TIP3 H251855 4.046 0.474 0.275 0.3313 0.0703 0.2343 +32155TIP3 OH251856 6.194 3.384 21.564 0.2840 0.2920 -0.0432 +32155TIP3 H151857 6.149 3.313 21.518 1.6079 0.0027 -0.9420 +32155TIP3 H251858 6.188 3.458 21.503 -0.1894 0.6586 0.4453 +32156TIP3 OH251859 2.393 0.172 22.910 0.3956 0.1827 -0.6754 +32156TIP3 H151860 2.442 0.252 22.929 0.2006 0.2181 -0.2954 +32156TIP3 H251861 2.303 0.202 22.895 0.0398 -0.0652 0.7383 +32157TIP3 OH251862 1.188 10.830 19.394 -0.0448 -0.2188 -0.2672 +32157TIP3 H151863 1.133 10.884 19.452 -0.7700 -1.4223 0.1908 +32157TIP3 H251864 1.126 10.788 19.335 0.4623 -1.0351 -0.2233 +32158TIP3 OH251865 4.103 0.483 0.716 -0.0898 0.3344 0.1273 +32158TIP3 H151866 4.150 0.474 0.799 -1.0980 0.0674 0.6927 +32158TIP3 H251867 4.011 0.472 0.740 -0.4979 1.4714 -0.8503 +32159TIP3 OH251868 2.837 5.365 0.195 -0.4155 -0.3122 -0.2288 +32159TIP3 H151869 2.782 5.343 0.120 -0.1349 3.5325 -1.7720 +32159TIP3 H251870 2.784 5.426 0.247 1.9967 3.4466 -1.7115 +32160TIP3 OH251871 3.198 3.042 20.774 0.1580 -0.5530 0.3330 +32160TIP3 H151872 3.290 3.027 20.796 0.2262 -0.3990 0.1550 +32160TIP3 H251873 3.200 3.086 20.689 0.0950 2.4014 1.7250 +32161TIP3 OH251874 6.407 10.208 0.968 0.3543 -0.4800 0.2447 +32161TIP3 H151875 6.319 10.243 0.963 0.6149 0.1877 0.2112 +32161TIP3 H251876 6.412 10.144 0.897 -0.2544 -0.8798 0.5613 +32162TIP3 OH251877 10.629 10.732 20.608 0.0471 0.2100 0.0739 +32162TIP3 H151878 10.716 10.745 20.569 0.7136 1.0542 1.7156 +32162TIP3 H251879 10.601 10.821 20.631 -0.6390 -0.1991 0.8310 +32163TIP3 OH251880 10.402 9.823 2.097 -0.7116 0.2841 -0.4009 +32163TIP3 H151881 10.310 9.825 2.122 -0.5026 0.7508 0.3641 +32163TIP3 H251882 10.430 9.914 2.100 -0.2498 0.1577 -0.7308 +32164TIP3 OH251883 6.490 0.067 22.806 -0.6379 -0.1276 0.5655 +32164TIP3 H151884 6.572 0.042 22.849 0.1773 -0.3673 -1.0496 +32164TIP3 H251885 6.441 0.114 22.873 1.2292 0.8662 1.3184 +32165TIP3 OH251886 9.194 1.396 23.211 0.8863 0.6142 -0.5963 +32165TIP3 H151887 9.190 1.467 23.275 0.4384 0.1674 -0.1128 +32165TIP3 H251888 9.223 1.320 23.262 -0.2723 0.0527 -0.7333 +32166TIP3 OH251889 9.661 10.297 22.513 -0.5265 -0.2001 -0.2456 +32166TIP3 H151890 9.606 10.278 22.437 -1.1742 0.8828 -0.0698 +32166TIP3 H251891 9.600 10.303 22.586 0.0137 -0.5579 0.2413 +32167TIP3 OH251892 11.400 7.036 1.892 -0.1778 -0.2560 -0.2651 +32167TIP3 H151893 11.421 7.120 1.851 -0.3341 0.7016 1.4974 +32167TIP3 H251894 11.435 6.970 1.832 1.6807 1.1156 -0.7673 +32168TIP3 OH251895 9.653 6.478 0.045 -0.6385 0.3351 0.2632 +32168TIP3 H151896 9.689 6.393 0.020 -0.6236 1.0848 -2.6601 +32168TIP3 H251897 9.559 6.469 0.030 -0.7209 0.6310 0.6066 +32169TIP3 OH251898 10.386 0.849 1.679 0.1185 0.4809 0.0592 +32169TIP3 H151899 10.414 0.770 1.727 -0.3081 1.1299 1.4248 +32169TIP3 H251900 10.420 0.921 1.731 -0.6694 1.2249 -0.4405 +32170TIP3 OH251901 4.618 11.604 22.532 -0.0286 0.7663 -0.0926 +32170TIP3 H151902 4.561 11.529 22.553 -0.7177 1.3206 0.0861 +32170TIP3 H251903 4.557 11.671 22.501 0.8475 0.3192 -3.0257 +32171TIP3 OH251904 1.055 2.523 18.797 0.6186 -0.1563 0.1924 +32171TIP3 H151905 1.088 2.601 18.751 -1.1091 0.3393 -0.2620 +32171TIP3 H251906 1.112 2.452 18.766 1.2902 0.6650 -0.5282 +32172TIP3 OH251907 3.379 3.697 20.278 -0.3953 -0.2092 -0.0945 +32172TIP3 H151908 3.381 3.791 20.296 0.8961 0.3320 -2.6147 +32172TIP3 H251909 3.315 3.687 20.207 1.9114 -0.6513 -2.2420 +32173TIP3 OH251910 7.607 6.079 4.603 0.3166 0.0103 0.3578 +32173TIP3 H151911 7.577 6.063 4.513 0.3708 1.4578 0.0599 +32173TIP3 H251912 7.686 6.132 4.593 0.2236 0.3388 1.2553 +32174TIP3 OH251913 8.681 0.937 0.105 0.8634 0.2590 0.6707 +32174TIP3 H151914 8.668 0.878 0.179 -0.7670 0.8637 0.8990 +32174TIP3 H251915 8.636 0.895 0.032 -0.2597 1.1708 0.8222 +32175TIP3 OH251916 11.215 2.731 2.056 0.4847 -0.1788 0.1120 +32175TIP3 H151917 11.260 2.653 2.023 -0.7294 -0.3705 -1.1754 +32175TIP3 H251918 11.229 2.729 2.151 0.6604 -1.8401 0.0771 +32176TIP3 OH251919 10.260 6.245 20.167 0.2060 0.5339 0.7313 +32176TIP3 H151920 10.208 6.322 20.191 2.0942 1.5153 1.9507 +32176TIP3 H251921 10.200 6.172 20.174 -1.3994 1.7664 0.5276 +32177TIP3 OH251922 5.729 4.229 20.450 0.4277 -0.2966 -0.0118 +32177TIP3 H151923 5.752 4.261 20.538 -2.2940 -0.5499 0.9041 +32177TIP3 H251924 5.673 4.153 20.467 -1.3998 0.5360 -1.8970 +32178TIP3 OH251925 7.397 1.810 2.882 -0.1176 0.1474 0.0818 +32178TIP3 H151926 7.370 1.809 2.790 -0.1876 -0.1693 0.1025 +32178TIP3 H251927 7.490 1.787 2.880 -0.3572 -0.8607 0.1582 +32179TIP3 OH251928 4.158 0.178 3.142 -0.1841 -0.3966 -0.3171 +32179TIP3 H151929 4.119 0.111 3.085 -0.6517 1.1700 -1.9220 +32179TIP3 H251930 4.181 0.130 3.222 0.0962 -2.6092 -1.6219 +32180TIP3 OH251931 10.837 0.279 1.492 0.4247 -0.5553 -0.1200 +32180TIP3 H151932 10.865 0.285 1.583 -0.7307 0.3317 0.2075 +32180TIP3 H251933 10.798 0.365 1.474 1.8239 -0.2470 -1.8679 +32181TIP3 OH251934 6.013 11.434 23.360 0.3586 0.0965 -0.1376 +32181TIP3 H151935 5.980 11.414 23.272 -0.1205 -1.1403 0.3091 +32181TIP3 H251936 6.081 11.500 23.345 0.8137 -0.6447 -1.5236 +32182TIP3 OH251937 5.591 1.837 3.160 -0.3116 -0.0560 0.4277 +32182TIP3 H151938 5.559 1.899 3.227 -0.4987 1.4809 -1.0188 +32182TIP3 H251939 5.525 1.768 3.158 -0.8872 0.4619 1.0313 +32183TIP3 OH251940 2.540 3.340 2.741 0.2115 -0.2008 0.2428 +32183TIP3 H151941 2.481 3.382 2.804 -0.3259 -3.4960 2.1675 +32183TIP3 H251942 2.617 3.397 2.739 -0.7596 1.2863 2.0212 +32184TIP3 OH251943 9.880 2.553 20.825 -0.0936 -0.5100 -0.2322 +32184TIP3 H151944 9.791 2.572 20.855 -0.5727 -1.1347 -1.2138 +32184TIP3 H251945 9.872 2.538 20.731 0.7559 -2.2448 -0.0794 +32185TIP3 OH251946 1.777 8.642 0.966 0.1841 0.1202 -0.5221 +32185TIP3 H151947 1.791 8.719 1.021 0.4933 1.3345 -2.2422 +32185TIP3 H251948 1.861 8.595 0.969 0.2300 0.2225 -0.0742 +32186TIP3 OH251949 0.618 3.349 2.378 -0.3806 -0.9568 -0.9814 +32186TIP3 H151950 0.579 3.435 2.393 1.9178 0.2892 -1.8088 +32186TIP3 H251951 0.586 3.323 2.292 -0.6675 -0.7146 -0.9489 +32187TIP3 OH251952 7.889 4.865 19.212 0.2653 0.8752 0.4773 +32187TIP3 H151953 7.806 4.913 19.206 0.9613 1.9750 -3.0235 +32187TIP3 H251954 7.955 4.932 19.227 1.2250 1.3993 -4.2738 +32188TIP3 OH251955 1.433 7.019 3.400 0.0489 0.1654 0.8640 +32188TIP3 H151956 1.493 7.034 3.327 -0.4972 -0.2787 0.3073 +32188TIP3 H251957 1.420 7.106 3.438 0.0646 0.4644 0.2105 +32189TIP3 OH251958 10.588 1.901 0.055 -0.4680 -0.0138 0.5772 +32189TIP3 H151959 10.628 1.961 -0.009 0.4526 -0.8519 0.3492 +32189TIP3 H251960 10.580 1.953 0.134 4.0796 -0.5991 1.6749 +32190TIP3 OH251961 1.478 6.647 22.874 0.0514 -0.3193 -0.1734 +32190TIP3 H151962 1.534 6.683 22.942 0.2262 -1.6124 0.3883 +32190TIP3 H251963 1.396 6.695 22.882 -0.5116 -1.5408 2.0489 +32191TIP3 OH251964 4.574 1.530 22.682 0.0650 0.4513 -0.1888 +32191TIP3 H151965 4.544 1.555 22.769 0.9750 0.1910 0.2102 +32191TIP3 H251966 4.567 1.610 22.630 -1.1414 0.4464 -0.0820 +32192TIP3 OH251967 8.531 7.181 20.832 -0.2381 -0.6935 -0.5421 +32192TIP3 H151968 8.583 7.167 20.912 0.4494 -0.4056 -0.9294 +32192TIP3 H251969 8.446 7.210 20.865 0.1643 -0.1845 0.0886 +32193TIP3 OH251970 5.591 1.553 21.081 -0.2177 0.6377 0.1743 +32193TIP3 H151971 5.556 1.583 21.166 -1.0383 -0.9594 0.4337 +32193TIP3 H251972 5.518 1.565 21.020 -0.2314 0.0824 0.0799 +32194TIP3 OH251973 6.657 0.927 22.388 0.1053 -0.1018 -0.3162 +32194TIP3 H151974 6.577 0.901 22.342 -0.6643 -0.2654 1.0523 +32194TIP3 H251975 6.705 0.846 22.399 -0.4267 -0.3201 0.4749 +32195TIP3 OH251976 3.139 5.716 22.975 0.5783 -0.4665 -0.3121 +32195TIP3 H151977 3.099 5.799 22.951 0.5016 0.5207 2.8768 +32195TIP3 H251978 3.115 5.656 22.904 -1.0209 1.7047 -1.7054 +32196TIP3 OH251979 10.722 6.587 20.806 0.3216 1.3106 0.2915 +32196TIP3 H151980 10.693 6.656 20.746 -0.4628 -0.2077 -1.1764 +32196TIP3 H251981 10.792 6.543 20.758 0.0925 0.4365 0.7477 +32197TIP3 OH251982 0.205 9.326 0.942 0.1805 -0.3542 0.7443 +32197TIP3 H151983 0.146 9.267 0.895 -2.2744 0.9099 2.0421 +32197TIP3 H251984 0.158 9.410 0.943 3.0894 1.4201 -0.1570 +32198TIP3 OH251985 8.432 7.857 2.696 0.3380 0.2056 0.5841 +32198TIP3 H151986 8.465 7.885 2.610 -1.0300 1.2301 0.3538 +32198TIP3 H251987 8.406 7.766 2.683 0.7115 0.1679 0.0716 +32199TIP3 OH251988 9.940 5.443 1.551 0.3977 -0.0594 -0.5268 +32199TIP3 H151989 9.860 5.393 1.571 0.0022 -0.0639 -2.0550 +32199TIP3 H251990 10.011 5.389 1.586 -0.1343 -1.0084 -0.8734 +32200TIP3 OH251991 3.455 0.194 21.102 0.3351 0.7073 -0.2817 +32200TIP3 H151992 3.431 0.215 21.193 -0.3474 0.1689 -0.3368 +32200TIP3 H251993 3.374 0.166 21.062 0.7964 0.1876 -0.8540 +32201TIP3 OH251994 5.044 8.404 19.874 0.6294 -0.3397 -0.2395 +32201TIP3 H151995 5.030 8.497 19.891 -1.2822 -0.6914 0.3179 +32201TIP3 H251996 5.033 8.362 19.959 0.9683 -1.1389 -0.5788 +32202TIP3 OH251997 5.716 8.976 3.664 -0.0323 -0.5300 -0.4112 +32202TIP3 H151998 5.734 8.986 3.571 0.7951 -3.1787 -0.6202 +32202TIP3 H251999 5.622 8.995 3.672 0.2544 1.5283 -1.4205 +32203TIP3 OH252000 1.421 6.814 3.643 0.1409 -0.3616 -0.0993 +32203TIP3 H152001 1.411 6.841 3.551 -0.8968 -0.3900 -0.0136 +32203TIP3 H252002 1.433 6.896 3.691 -2.4788 -0.0116 0.0964 +32204TIP3 OH252003 4.250 8.763 22.807 0.2375 0.0252 0.3264 +32204TIP3 H152004 4.283 8.701 22.741 0.4389 -0.2104 0.6483 +32204TIP3 H252005 4.273 8.849 22.772 1.6301 -0.1511 0.7811 +32205TIP3 OH252006 6.975 1.926 22.499 -0.0782 -0.2895 -0.0446 +32205TIP3 H152007 6.925 1.977 22.562 0.0654 -0.8000 0.4957 +32205TIP3 H252008 6.915 1.915 22.424 -0.0412 0.8027 -0.2415 +32206TIP3 OH252009 5.774 5.115 19.739 0.2605 -0.3328 -0.1723 +32206TIP3 H152010 5.710 5.056 19.698 1.6380 -0.0982 -2.8702 +32206TIP3 H252011 5.728 5.198 19.747 -0.9836 -1.1149 1.6339 +32207TIP3 OH252012 6.620 3.254 21.394 -0.5700 -0.4360 -0.0610 +32207TIP3 H152013 6.673 3.239 21.316 0.3948 -0.2975 0.5485 +32207TIP3 H252014 6.547 3.308 21.364 0.0760 0.0666 -0.7637 +32208TIP3 OH252015 6.442 8.618 3.336 0.9303 -0.2202 -0.1100 +32208TIP3 H152016 6.422 8.664 3.254 2.4846 0.7728 0.0397 +32208TIP3 H252017 6.413 8.528 3.320 0.0110 0.2550 -1.2701 +32209TIP3 OH252018 6.304 9.999 3.044 0.0476 -0.0313 0.5184 +32209TIP3 H152019 6.231 9.939 3.056 -1.3296 1.2499 -0.9258 +32209TIP3 H252020 6.335 10.018 3.133 -1.3096 -0.7029 1.1577 +32210TIP3 OH252021 7.699 9.262 22.928 -0.3183 -0.1205 0.0088 +32210TIP3 H152022 7.631 9.213 22.882 0.6011 -0.7940 -0.6677 +32210TIP3 H252023 7.759 9.291 22.860 -0.0235 0.6387 0.5766 +32211TIP3 OH252024 6.194 5.505 22.758 -0.2171 0.9077 -0.3651 +32211TIP3 H152025 6.201 5.470 22.847 2.3960 1.5710 -0.2356 +32211TIP3 H252026 6.140 5.441 22.711 -0.0804 -0.4361 1.2100 +32212TIP3 OH252027 5.435 9.612 21.974 0.0763 -0.1452 0.1192 +32212TIP3 H152028 5.406 9.541 21.917 -1.0177 0.5626 -0.2617 +32212TIP3 H252029 5.354 9.658 21.996 0.7731 1.0603 0.2336 +32213TIP3 OH252030 10.972 1.416 20.732 0.2388 0.0184 -0.4648 +32213TIP3 H152031 10.911 1.454 20.669 -1.1348 0.6700 1.1711 +32213TIP3 H252032 11.058 1.444 20.702 -0.3480 0.1653 -2.1183 +32214TIP3 OH252033 5.879 5.921 20.698 -0.0172 -0.9030 -0.1411 +32214TIP3 H152034 5.852 5.830 20.680 -2.3049 -0.9618 2.7893 +32214TIP3 H252035 5.846 5.971 20.623 -1.1573 -2.1466 -0.5134 +32215TIP3 OH252036 0.426 3.910 1.885 -0.2493 0.5258 0.1924 +32215TIP3 H152037 0.403 3.829 1.839 -1.2616 1.5170 -1.1522 +32215TIP3 H252038 0.516 3.928 1.858 -0.0704 -0.0648 0.3805 +32216TIP3 OH252039 5.645 2.816 2.262 -0.1573 -0.2899 0.1092 +32216TIP3 H152040 5.649 2.894 2.317 -1.8994 -0.0352 -0.0627 +32216TIP3 H252041 5.652 2.743 2.323 -1.2844 -0.0039 0.6066 +32217TIP3 OH252042 0.496 8.405 3.178 0.1584 0.8633 -0.3319 +32217TIP3 H152043 0.439 8.360 3.241 1.4995 -0.8225 -0.2475 +32217TIP3 H252044 0.546 8.467 3.232 0.5387 0.1935 0.1003 +32218TIP3 OH252045 5.912 5.385 20.359 -0.0208 0.1411 0.3734 +32218TIP3 H152046 5.901 5.292 20.378 -0.0110 0.0985 0.1745 +32218TIP3 H252047 5.831 5.410 20.314 0.5505 -0.1076 -0.8482 +32219TIP3 OH252048 11.588 0.292 1.889 -0.3967 0.6835 -0.3760 +32219TIP3 H152049 11.529 0.226 1.852 0.4209 0.3150 -1.0330 +32219TIP3 H252050 11.552 0.309 1.976 -1.2885 0.2250 -0.6427 +32220TIP3 OH252051 3.608 1.203 23.150 0.3256 -0.1238 -0.1393 +32220TIP3 H152052 3.575 1.161 23.071 -1.5638 -0.7566 0.9428 +32220TIP3 H252053 3.665 1.138 23.190 -1.4189 -1.1639 0.7562 +32221TIP3 OH252054 7.409 0.728 4.131 0.3511 -0.2427 -0.1399 +32221TIP3 H152055 7.410 0.772 4.215 -0.2763 -0.6704 0.1038 +32221TIP3 H252056 7.393 0.636 4.152 -3.5972 0.1138 -0.8378 +32222TIP3 OH252057 0.008 1.018 22.182 0.0569 0.5373 -1.1502 +32222TIP3 H152058 0.099 1.029 22.154 0.2723 0.1298 -0.6162 +32222TIP3 H252059 -0.027 0.951 22.124 0.2681 0.2731 -0.9731 +32223TIP3 OH252060 10.598 11.113 3.220 -0.6731 0.4584 0.2312 +32223TIP3 H152061 10.688 11.108 3.252 -0.8156 0.3208 0.6194 +32223TIP3 H252062 10.556 11.178 3.277 -0.6748 0.9435 -0.3098 +32224TIP3 OH252063 0.292 0.886 2.794 -0.6378 -0.2231 -0.3013 +32224TIP3 H152064 0.229 0.880 2.722 -0.5594 1.2513 -0.5034 +32224TIP3 H252065 0.362 0.826 2.769 -1.0716 -0.4669 -0.9760 +32225TIP3 OH252066 0.129 4.896 19.514 0.0854 -0.1680 -0.1152 +32225TIP3 H152067 0.073 4.858 19.582 1.0919 0.7055 1.2678 +32225TIP3 H252068 0.129 4.990 19.533 -1.1245 0.3750 -2.5213 +32226TIP3 OH252069 4.644 0.381 0.300 -0.1194 -0.3896 -0.2866 +32226TIP3 H152070 4.738 0.378 0.315 -0.3098 0.4561 1.2886 +32226TIP3 H252071 4.612 0.297 0.334 -0.0160 -0.4108 -0.2406 +32227TIP3 OH252072 10.609 6.838 2.566 0.6008 0.0695 -0.1643 +32227TIP3 H152073 10.583 6.827 2.658 0.7009 2.8650 0.2769 +32227TIP3 H252074 10.538 6.890 2.527 1.5640 0.7306 -1.0944 +32228TIP3 OH252075 9.883 4.807 19.159 0.3810 -0.1374 -0.2206 +32228TIP3 H152076 9.834 4.863 19.220 -0.1650 -1.4188 0.5614 +32228TIP3 H252077 9.842 4.823 19.074 0.2628 0.6801 -0.0189 +32229TIP3 OH252078 9.444 5.341 19.314 -0.4994 0.7514 0.1402 +32229TIP3 H152079 9.394 5.348 19.395 -0.6545 -0.3028 0.1515 +32229TIP3 H252080 9.535 5.361 19.339 -0.5627 0.5253 0.5506 +32230TIP3 OH252081 6.681 0.134 1.997 -0.2363 0.1918 -0.0182 +32230TIP3 H152082 6.773 0.130 2.022 -0.0692 -0.5549 -0.7248 +32230TIP3 H252083 6.643 0.055 2.036 -0.5159 0.3332 -0.0020 +32231TIP3 OH252084 3.943 2.350 23.522 -0.3849 -0.0843 0.0790 +32231TIP3 H152085 3.993 2.413 23.573 1.2230 -1.0947 -0.1816 +32231TIP3 H252086 3.924 2.279 23.583 -2.5262 0.7608 0.4798 +32232TIP3 OH252087 9.975 7.160 4.151 0.0681 0.4931 0.3510 +32232TIP3 H152088 10.036 7.232 4.132 0.4032 0.3771 0.9661 +32232TIP3 H252089 9.898 7.204 4.189 1.4198 0.3368 3.5049 +32233TIP3 OH252090 9.856 7.739 0.514 -0.4482 0.0256 -0.1318 +32233TIP3 H152091 9.769 7.703 0.532 -1.1770 0.8271 -1.7760 +32233TIP3 H252092 9.839 7.823 0.470 1.0925 -0.6546 -2.2164 +32234TIP3 OH252093 1.927 6.156 19.391 -0.4911 -0.6228 0.2757 +32234TIP3 H152094 1.849 6.114 19.354 -0.6110 -0.5914 0.4905 +32234TIP3 H252095 1.916 6.248 19.370 0.1471 -0.7897 -0.8686 +32235TIP3 OH252096 9.515 2.850 21.466 0.0478 0.0648 -0.2253 +32235TIP3 H152097 9.580 2.889 21.408 0.1824 -0.8389 -0.6970 +32235TIP3 H252098 9.443 2.824 21.408 0.7395 -2.0540 -0.2444 +32236TIP3 OH252099 8.696 6.337 2.416 0.1083 -0.1202 0.2323 +32236TIP3 H152100 8.668 6.252 2.382 0.7094 -0.3187 0.2218 +32236TIP3 H252101 8.645 6.349 2.496 -1.4468 0.4278 -0.8079 +32237TIP3 OH252102 11.233 0.434 2.504 0.5975 -0.6002 0.4775 +32237TIP3 H152103 11.197 0.362 2.556 0.0877 -0.1290 0.7915 +32237TIP3 H252104 11.265 0.497 2.569 -0.9866 0.4709 0.2790 +32238TIP3 OH252105 3.173 8.043 19.542 -0.5636 0.0633 0.2701 +32238TIP3 H152106 3.256 8.028 19.496 -0.1553 -0.4407 1.1676 +32238TIP3 H252107 3.159 8.138 19.535 -0.0727 0.1111 -0.1355 +32239TIP3 OH252108 1.042 1.939 20.462 0.1461 0.9121 -0.1963 +32239TIP3 H152109 1.019 1.966 20.551 -2.1956 0.0783 -0.4895 +32239TIP3 H252110 1.081 2.017 20.422 -0.2706 1.7863 1.0563 +32240TIP3 OH252111 1.611 3.274 19.168 0.1928 -0.2184 -0.5233 +32240TIP3 H152112 1.607 3.220 19.247 -1.3919 0.8617 0.1837 +32240TIP3 H252113 1.573 3.219 19.099 -0.3898 -0.4055 -0.0605 +32241TIP3 OH252114 1.581 9.300 2.273 0.1473 0.3749 -0.0537 +32241TIP3 H152115 1.634 9.235 2.227 0.6454 1.2518 -0.7294 +32241TIP3 H252116 1.574 9.374 2.213 -0.5506 0.8983 0.6393 +32242TIP3 OH252117 2.011 4.829 21.563 -0.0117 -0.4593 -0.2447 +32242TIP3 H152118 2.102 4.846 21.541 -0.1547 -1.5875 -1.9151 +32242TIP3 H252119 1.961 4.886 21.505 -0.3959 -0.3003 0.2310 +32243TIP3 OH252120 6.141 0.265 1.117 -0.3357 0.9631 -0.4304 +32243TIP3 H152121 6.047 0.273 1.133 -0.3582 -0.4970 0.2871 +32243TIP3 H252122 6.155 0.305 1.031 -1.4513 2.0090 -0.1555 +32244TIP3 OH252123 8.002 5.884 3.832 0.0999 0.2970 0.9013 +32244TIP3 H152124 8.085 5.910 3.793 0.4820 0.0154 1.5135 +32244TIP3 H252125 8.023 5.807 3.885 -0.2453 1.1032 2.2740 +32245TIP3 OH252126 10.546 5.603 22.917 0.2405 0.0188 0.1727 +32245TIP3 H152127 10.570 5.605 22.825 -1.4849 -0.2993 -0.3152 +32245TIP3 H252128 10.452 5.625 22.918 0.5138 1.3785 1.9652 +32246TIP3 OH252129 0.066 2.950 19.773 -0.5162 0.3241 -0.2061 +32246TIP3 H152130 0.131 2.992 19.829 -0.8310 -0.8984 1.1684 +32246TIP3 H252131 0.104 2.865 19.751 -1.0023 0.2156 -0.6581 +32247TIP3 OH252132 11.622 1.066 19.562 0.3683 -0.2424 -0.2255 +32247TIP3 H152133 11.696 1.006 19.547 -0.4058 -1.2991 0.0593 +32247TIP3 H252134 11.585 1.081 19.475 0.6712 -0.0240 -0.3194 +32248TIP3 OH252135 2.863 2.442 21.927 -0.6888 -0.4741 -0.0095 +32248TIP3 H152136 2.815 2.524 21.929 0.4129 0.1836 0.9965 +32248TIP3 H252137 2.819 2.390 21.860 -1.7099 0.7410 -0.3239 +32249TIP3 OH252138 6.266 5.068 22.729 -0.1539 0.2879 0.2241 +32249TIP3 H152139 6.215 5.002 22.776 -0.2804 0.6635 0.6228 +32249TIP3 H252140 6.208 5.098 22.658 -0.0769 -0.0617 0.0147 +32250TIP3 OH252141 2.947 11.394 22.122 -0.1890 -0.5742 0.1207 +32250TIP3 H152142 3.010 11.463 22.142 -2.5159 1.0130 2.7336 +32250TIP3 H252143 2.881 11.437 22.067 -1.0809 -0.9426 0.8575 +32251TIP3 OH252144 4.654 2.769 21.495 -0.2254 0.6617 0.1227 +32251TIP3 H152145 4.601 2.848 21.484 0.1120 0.5441 -3.5510 +32251TIP3 H252146 4.624 2.709 21.426 3.4876 -0.0305 -1.1512 +32252TIP3 OH252147 0.831 3.191 1.956 0.4331 -0.4902 -0.2919 +32252TIP3 H152148 0.917 3.219 1.925 1.0448 -0.5682 1.2328 +32252TIP3 H252149 0.797 3.265 2.006 -1.3624 0.3485 -2.5587 +32253TIP3 OH252150 9.805 0.957 20.934 -0.2763 -0.2404 0.1384 +32253TIP3 H152151 9.781 1.021 20.868 0.0353 1.1196 1.2913 +32253TIP3 H252152 9.722 0.914 20.956 -0.7759 0.8335 0.4218 +32254TIP3 OH252153 5.555 5.280 2.225 -0.2521 0.4823 -0.4987 +32254TIP3 H152154 5.559 5.307 2.317 0.1446 -0.3780 -0.2499 +32254TIP3 H252155 5.641 5.241 2.208 -0.4728 0.2532 -1.1049 +32255TIP3 OH252156 11.171 11.148 22.936 0.1961 0.0774 0.9945 +32255TIP3 H152157 11.225 11.187 23.005 1.5353 -0.5492 0.3308 +32255TIP3 H252158 11.125 11.076 22.981 0.5629 0.0818 1.3875 +32256TIP3 OH252159 3.166 9.273 22.861 -0.1932 0.2054 0.0391 +32256TIP3 H152160 3.211 9.254 22.779 -2.2689 -3.0853 -0.5538 +32256TIP3 H252161 3.233 9.259 22.929 0.6807 -0.5018 -0.9373 +32257TIP3 OH252162 0.421 7.147 19.667 -0.0361 -0.1729 -0.6413 +32257TIP3 H152163 0.411 7.092 19.744 -0.4546 -0.1227 -0.6565 +32257TIP3 H252164 0.482 7.099 19.611 1.1819 0.3246 0.2003 +32258TIP3 OH252165 8.343 5.225 21.788 -0.2612 0.3546 0.1023 +32258TIP3 H152166 8.290 5.170 21.730 2.3381 -3.6195 1.0654 +32258TIP3 H252167 8.427 5.233 21.743 0.1073 1.8604 0.9793 +32259TIP3 OH252168 4.091 11.246 1.107 -0.3727 0.0773 0.1488 +32259TIP3 H152169 4.148 11.198 1.167 0.4205 -1.9302 -2.0478 +32259TIP3 H252170 4.141 11.325 1.085 0.9706 -0.9396 -0.5978 +32260TIP3 OH252171 0.857 2.348 2.312 0.5759 -0.3559 0.0924 +32260TIP3 H152172 0.946 2.327 2.338 0.5738 -1.3603 -0.6674 +32260TIP3 H252173 0.825 2.270 2.267 -0.4185 0.2701 -0.3441 +32261TIP3 OH252174 3.524 4.413 21.867 0.0309 0.4639 -0.0715 +32261TIP3 H152175 3.509 4.331 21.821 0.6238 -0.4123 1.2198 +32261TIP3 H252176 3.437 4.451 21.878 -0.3486 -0.4147 0.0393 +32262TIP3 OH252177 11.503 8.261 21.173 -0.1601 0.4134 0.3545 +32262TIP3 H152178 11.513 8.184 21.118 2.3770 0.2479 0.9031 +32262TIP3 H252179 11.510 8.228 21.262 -0.1761 1.1533 0.6362 +32263TIP3 OH252180 1.934 8.334 3.930 -0.3365 -0.0001 0.0442 +32263TIP3 H152181 1.886 8.406 3.889 0.4192 0.5618 0.1057 +32263TIP3 H252182 1.966 8.370 4.012 -1.3995 -0.9647 0.9036 +32264TIP3 OH252183 7.330 9.753 21.477 -0.2002 0.7583 0.2039 +32264TIP3 H152184 7.380 9.772 21.557 0.3505 -0.6438 0.2202 +32264TIP3 H252185 7.246 9.721 21.508 0.8508 -2.1313 0.3546 +32265TIP3 OH252186 5.222 3.924 21.563 0.4135 -0.3514 -0.2431 +32265TIP3 H152187 5.142 3.893 21.606 1.0311 -2.0773 -0.2287 +32265TIP3 H252188 5.255 3.993 21.620 -0.8233 0.0695 -0.0151 +32266TIP3 OH252189 4.295 6.098 22.654 -0.2376 -0.1973 -0.1820 +32266TIP3 H152190 4.305 6.015 22.607 0.7129 -2.1016 3.0787 +32266TIP3 H252191 4.333 6.163 22.595 0.9654 -2.3913 -1.9973 +32267TIP3 OH252192 3.577 11.317 20.918 0.0248 -0.0133 0.3804 +32267TIP3 H152193 3.598 11.232 20.956 -0.8440 0.4099 1.9074 +32267TIP3 H252194 3.530 11.297 20.837 -0.6845 -1.0087 1.0190 +32268TIP3 OH252195 10.337 9.413 0.134 0.2146 -0.1290 -0.0046 +32268TIP3 H152196 10.292 9.482 0.182 0.2095 -0.6812 0.8062 +32268TIP3 H252197 10.267 9.352 0.110 0.3776 -0.4700 0.3662 +32269TIP3 OH252198 11.704 5.670 19.994 0.2167 0.7427 -0.0555 +32269TIP3 H152199 11.694 5.721 19.914 0.4010 0.1881 -0.4407 +32269TIP3 H252200 11.663 5.586 19.975 1.6582 0.0244 -0.1406 +32270TIP3 OH252201 1.796 5.643 20.925 0.1469 0.1330 -0.2119 +32270TIP3 H152202 1.753 5.558 20.918 -1.9358 1.0735 0.5162 +32270TIP3 H252203 1.875 5.625 20.976 -1.0663 -1.1259 1.3475 +32271TIP3 OH252204 3.217 7.783 22.301 -0.5099 -0.1285 0.5252 +32271TIP3 H152205 3.180 7.779 22.213 0.5129 2.8026 -0.1476 +32271TIP3 H252206 3.295 7.728 22.297 1.6348 2.7362 -1.6715 +32272TIP3 OH252207 0.857 9.978 22.865 0.0502 -0.5266 -0.6118 +32272TIP3 H152208 0.848 9.909 22.930 -0.1528 0.3770 0.3581 +32272TIP3 H252209 0.946 10.012 22.879 0.8141 -1.7070 -2.2606 +32273TIP3 OH252210 6.648 11.158 4.089 0.8506 -0.2936 -0.3040 +32273TIP3 H152211 6.720 11.221 4.079 0.5807 -0.0357 -0.6250 +32273TIP3 H252212 6.582 11.188 4.026 0.3820 -0.4176 0.1337 +32274TIP3 OH252213 10.827 10.761 22.154 -0.5464 -0.2151 1.1024 +32274TIP3 H152214 10.920 10.775 22.172 -0.6142 -0.9743 2.1147 +32274TIP3 H252215 10.822 10.751 22.059 0.6583 -1.8959 1.1732 +32275TIP3 OH252216 10.335 3.988 2.813 0.0211 0.3106 -0.4269 +32275TIP3 H152217 10.307 4.075 2.784 0.4105 0.1936 -1.1858 +32275TIP3 H252218 10.331 3.935 2.734 2.3883 0.2941 -0.5862 +32276TIP3 OH252219 3.527 7.072 22.286 -0.3694 0.6659 0.4003 +32276TIP3 H152220 3.512 7.155 22.241 2.3410 2.0939 1.9246 +32276TIP3 H252221 3.499 7.088 22.376 -0.6736 -0.4058 0.5121 +32277TIP3 OH252222 6.479 7.452 21.033 -0.3679 0.0656 0.1626 +32277TIP3 H152223 6.469 7.471 21.126 -2.8446 -0.8324 0.1531 +32277TIP3 H252224 6.564 7.410 21.026 0.0343 0.5136 1.9484 +32278TIP3 OH252225 3.118 7.040 22.786 0.5556 0.7076 -0.1603 +32278TIP3 H152226 3.032 7.080 22.799 0.6276 0.4310 1.3520 +32278TIP3 H252227 3.175 7.113 22.763 0.2608 1.1710 0.5378 +32279TIP3 OH252228 11.077 7.825 22.756 -0.0586 -0.4134 0.3912 +32279TIP3 H152229 10.992 7.857 22.786 0.2468 0.3186 0.4735 +32279TIP3 H252230 11.075 7.836 22.661 0.7588 1.6610 0.5599 +32280TIP3 OH252231 7.482 3.861 4.600 -0.4814 -0.3463 -0.0773 +32280TIP3 H152232 7.444 3.947 4.581 -0.9515 -0.2869 1.0376 +32280TIP3 H252233 7.576 3.875 4.601 -0.5012 -0.0965 -1.0467 +32281TIP3 OH252234 1.430 2.228 0.694 -0.0054 0.0326 0.5252 +32281TIP3 H152235 1.439 2.212 0.601 0.1811 -1.3759 0.7660 +32281TIP3 H252236 1.514 2.264 0.721 0.0555 0.1206 0.2115 +32282TIP3 OH252237 2.582 9.313 20.244 -0.2773 -0.1212 -0.2537 +32282TIP3 H152238 2.487 9.301 20.244 -0.1425 -1.5857 1.4403 +32282TIP3 H252239 2.594 9.408 20.244 -1.7266 0.0848 -0.8081 +32283TIP3 OH252240 4.280 6.710 1.947 0.1137 0.2447 0.0664 +32283TIP3 H152241 4.195 6.702 1.991 -0.1619 -1.5061 -0.7108 +32283TIP3 H252242 4.335 6.757 2.010 -1.0851 0.3831 1.0591 +32284TIP3 OH252243 5.110 1.619 23.420 -0.5711 -0.4639 -0.0800 +32284TIP3 H152244 5.074 1.533 23.399 -1.4693 -0.0858 -0.1642 +32284TIP3 H252245 5.046 1.658 23.480 0.6813 -0.5226 1.3530 +32285TIP3 OH252246 3.364 3.590 19.860 -0.0455 -0.0725 0.1563 +32285TIP3 H152247 3.392 3.672 19.819 1.2292 -1.3003 -1.5543 +32285TIP3 H252248 3.269 3.589 19.851 0.1567 -0.3093 -2.9740 +32286TIP3 OH252249 6.622 2.041 23.272 -0.3120 -0.0561 0.2084 +32286TIP3 H152250 6.663 2.091 23.202 -0.2873 0.3631 0.5159 +32286TIP3 H252251 6.619 2.101 23.347 -1.5884 -0.0248 0.1600 +32287TIP3 OH252252 8.558 2.472 2.261 0.1998 -0.1143 -0.6469 +32287TIP3 H152253 8.592 2.561 2.258 -0.2011 0.0778 0.0250 +32287TIP3 H252254 8.502 2.464 2.184 0.5487 0.0788 -0.9208 +32288TIP3 OH252255 4.144 7.029 22.909 0.2029 0.7842 0.1242 +32288TIP3 H152256 4.239 7.027 22.897 0.3592 0.2689 1.3537 +32288TIP3 H252257 4.110 7.028 22.820 1.3239 -1.1867 -0.3461 +32289TIP3 OH252258 9.265 8.374 19.968 0.2275 -0.1659 -0.3523 +32289TIP3 H152259 9.252 8.301 19.907 0.3813 -0.5217 0.0373 +32289TIP3 H252260 9.360 8.375 19.983 0.3966 0.9256 -1.3436 +32290TIP3 OH252261 11.240 7.602 3.241 -0.0516 0.4990 -0.3573 +32290TIP3 H152262 11.319 7.618 3.190 0.3489 0.2239 0.1686 +32290TIP3 H252263 11.185 7.549 3.183 1.0717 -1.1938 0.0805 +32291TIP3 OH252264 7.167 6.092 0.412 -0.3638 0.0805 0.7013 +32291TIP3 H152265 7.145 6.125 0.499 -1.3973 0.7072 0.2392 +32291TIP3 H252266 7.204 6.168 0.367 1.7733 -0.6793 1.1006 +32292TIP3 OH252267 7.800 1.337 23.206 0.3295 0.2316 0.6284 +32292TIP3 H152268 7.771 1.411 23.154 1.0980 0.7905 0.9802 +32292TIP3 H252269 7.755 1.261 23.168 1.2268 0.5406 -1.1534 +32293TIP3 OH252270 10.147 9.580 0.808 0.3825 -0.0248 -0.1910 +32293TIP3 H152271 10.120 9.512 0.869 -1.0425 0.2406 -0.4896 +32293TIP3 H252272 10.118 9.662 0.849 0.3336 0.2352 -0.7264 +32294TIP3 OH252273 1.330 8.240 1.677 0.3394 -0.0613 0.3674 +32294TIP3 H152274 1.236 8.254 1.688 0.3655 -0.4795 1.2138 +32294TIP3 H252275 1.371 8.307 1.731 0.5232 0.0543 0.0826 +32295TIP3 OH252276 0.750 3.333 4.162 0.4245 -0.0184 -0.1401 +32295TIP3 H152277 0.721 3.418 4.196 -2.8320 -1.4973 1.2760 +32295TIP3 H252278 0.693 3.317 4.087 1.5458 -0.6465 -0.8849 +32296TIP3 OH252279 11.161 10.588 22.388 0.4419 0.2738 -0.2736 +32296TIP3 H152280 11.074 10.551 22.378 0.5715 0.3863 -2.0208 +32296TIP3 H252281 11.162 10.622 22.478 -1.7820 1.5176 -0.6472 +32297TIP3 OH252282 2.971 1.262 20.284 -0.3243 -0.3162 0.1048 +32297TIP3 H152283 2.923 1.191 20.326 -0.1373 0.3462 1.4903 +32297TIP3 H252284 3.051 1.270 20.336 -0.7488 1.4973 0.5253 +32298TIP3 OH252285 9.359 0.045 23.094 0.4478 -0.5439 -0.3264 +32298TIP3 H152286 9.301 0.016 23.023 -0.6121 -0.1165 0.3497 +32298TIP3 H252287 9.373 0.138 23.077 -1.1160 -0.0546 0.8935 +32299TIP3 OH252288 6.828 1.941 1.753 -0.4450 0.2186 -0.4646 +32299TIP3 H152289 6.880 1.918 1.830 -1.0703 -0.4716 -0.2307 +32299TIP3 H252290 6.892 1.957 1.684 0.0841 -0.4435 -0.1383 +32300TIP3 OH252291 2.435 2.013 2.910 -0.3451 -0.5901 0.1006 +32300TIP3 H152292 2.359 1.955 2.908 -0.8813 -0.0111 2.1485 +32300TIP3 H252293 2.489 1.983 2.836 -2.0188 -1.7048 -0.7415 +32301TIP3 OH252294 8.595 9.872 21.000 0.5294 -0.3159 -0.3372 +32301TIP3 H152295 8.509 9.914 21.008 0.1167 -1.3910 1.6029 +32301TIP3 H252296 8.651 9.940 20.963 -0.4944 1.4284 1.1269 +32302TIP3 OH252297 7.160 11.697 20.810 -0.0728 0.1449 0.4242 +32302TIP3 H152298 7.183 11.662 20.724 -1.3688 0.7640 -0.2120 +32302TIP3 H252299 7.116 11.624 20.854 0.0730 0.0035 0.3352 +32303TIP3 OH252300 9.482 4.801 22.995 0.1819 0.5206 -0.0365 +32303TIP3 H152301 9.462 4.869 23.060 -1.4876 0.1250 -0.1132 +32303TIP3 H252302 9.482 4.719 23.045 -0.0178 0.3316 -0.3490 +32304TIP3 OH252303 5.954 7.441 21.315 0.0266 -0.5241 -0.0472 +32304TIP3 H152304 6.007 7.365 21.290 -0.2769 -0.7072 -0.1295 +32304TIP3 H252305 5.937 7.429 21.408 -0.4759 -0.8341 -0.1777 +32305TIP3 OH252306 1.590 10.693 19.898 0.5302 -0.2051 -0.3773 +32305TIP3 H152307 1.650 10.768 19.900 0.2932 -0.0257 1.0022 +32305TIP3 H252308 1.623 10.634 19.966 -1.3546 0.3314 1.0977 +32306TIP3 OH252309 8.674 3.613 2.622 -0.2879 0.3197 -0.0888 +32306TIP3 H152310 8.598 3.595 2.566 -2.4386 -0.4752 2.8912 +32306TIP3 H252311 8.678 3.540 2.683 2.4248 0.7895 0.4504 +32307TIP3 OH252312 0.749 8.375 23.050 0.8149 -0.0098 0.3669 +32307TIP3 H152313 0.802 8.415 23.119 -0.6746 1.6453 0.6453 +32307TIP3 H252314 0.776 8.421 22.970 1.9776 -1.3748 -0.0688 +32308TIP3 OH252315 9.699 7.368 22.602 0.1835 0.1907 -0.7716 +32308TIP3 H152316 9.622 7.420 22.580 -0.4420 -1.0189 -1.5259 +32308TIP3 H252317 9.680 7.334 22.690 -0.0478 0.0959 -0.8566 +32309TIP3 OH252318 2.806 0.253 1.846 -0.2330 0.1026 -0.2145 +32309TIP3 H152319 2.825 0.250 1.752 0.9947 -0.9763 0.0444 +32309TIP3 H252320 2.730 0.197 1.857 0.4761 -0.9249 -0.3979 +32310TIP3 OH252321 10.694 6.529 4.012 -0.7167 -0.1291 0.0793 +32310TIP3 H152322 10.691 6.451 3.956 1.7929 -0.3290 0.0884 +32310TIP3 H252323 10.765 6.581 3.975 -1.4325 1.5046 0.9272 +32311TIP3 OH252324 0.715 10.704 3.345 0.0060 -0.0205 0.0205 +32311TIP3 H152325 0.713 10.610 3.363 3.5186 -0.6688 -2.1514 +32311TIP3 H252326 0.666 10.714 3.263 1.3706 -0.3313 -0.8544 +32312TIP3 OH252327 11.405 6.593 18.905 -0.1583 -0.0726 -0.3301 +32312TIP3 H152328 11.336 6.613 18.968 0.1109 -0.7864 0.2027 +32312TIP3 H252329 11.486 6.606 18.953 0.0436 -2.4139 0.0791 +32313TIP3 OH252330 10.054 9.990 20.462 -0.1424 -0.2478 -0.0291 +32313TIP3 H152331 9.968 9.976 20.503 0.4459 0.5324 1.5598 +32313TIP3 H252332 10.111 10.017 20.535 1.6072 -1.3329 -0.9427 +32314TIP3 OH252333 0.232 8.586 22.376 0.2498 -0.6282 0.4257 +32314TIP3 H152334 0.138 8.604 22.379 0.7047 2.4657 0.2260 +32314TIP3 H252335 0.252 8.551 22.463 -0.8070 0.7338 1.2775 +32315TIP3 OH252336 5.060 2.146 22.800 0.2399 -0.2542 0.2745 +32315TIP3 H152337 5.031 2.072 22.854 0.3335 -0.2600 0.3167 +32315TIP3 H252338 4.998 2.148 22.727 -0.9685 0.8351 1.2857 +32316TIP3 OH252339 0.237 9.693 23.502 0.6698 -0.3281 -0.1306 +32316TIP3 H152340 0.216 9.600 23.487 0.3659 -0.1486 -0.8649 +32316TIP3 H252341 0.153 9.736 23.505 0.8481 0.3483 -2.7413 +32317TIP3 OH252342 5.774 0.624 22.709 -0.2763 0.1842 -0.5492 +32317TIP3 H152343 5.819 0.543 22.685 -1.8366 -0.7540 -0.3799 +32317TIP3 H252344 5.692 0.622 22.660 -0.5358 1.4521 -0.1981 +32318TIP3 OH252345 3.714 1.014 0.912 -0.2259 -0.2484 0.0776 +32318TIP3 H152346 3.717 1.050 1.000 -0.6611 -0.1484 0.0554 +32318TIP3 H252347 3.644 1.064 0.868 -0.8931 -1.1643 0.0674 +32319TIP3 OH252348 2.810 3.034 2.119 0.4025 -0.4878 -0.0263 +32319TIP3 H152349 2.859 3.097 2.066 0.2240 -1.2205 -1.0895 +32319TIP3 H252350 2.761 3.088 2.181 0.0240 0.4491 -1.1120 +32320TIP3 OH252351 4.765 10.636 21.597 -0.2016 0.3399 -0.2915 +32320TIP3 H152352 4.833 10.626 21.664 -0.0495 -0.3978 -0.5534 +32320TIP3 H252353 4.688 10.667 21.645 0.1607 0.6508 0.0917 +32321TIP3 OH252354 1.905 2.122 19.866 0.0311 -0.3750 -0.1913 +32321TIP3 H152355 1.937 2.108 19.777 0.2458 -1.9325 0.1138 +32321TIP3 H252356 1.940 2.208 19.890 0.1347 -0.0151 -1.5180 +32322TIP3 OH252357 10.886 0.107 3.249 -0.4645 -0.8778 0.6766 +32322TIP3 H152358 10.901 0.097 3.343 0.3605 0.1372 0.6675 +32322TIP3 H252359 10.904 0.199 3.231 -1.3657 -0.8858 -0.3484 +32323TIP3 OH252360 0.351 5.121 1.428 0.0232 -0.5518 -0.4580 +32323TIP3 H152361 0.407 5.049 1.398 0.3636 0.0279 -1.2306 +32323TIP3 H252362 0.406 5.171 1.488 0.5046 0.2781 -1.5659 +32324TIP3 OH252363 9.517 8.088 1.715 0.0932 0.2080 -0.3172 +32324TIP3 H152364 9.479 8.174 1.729 0.1434 -0.1311 2.4171 +32324TIP3 H252365 9.443 8.027 1.724 0.6535 -0.2391 1.7929 +32325TIP3 OH252366 5.672 9.518 20.255 -0.0231 -0.5048 -0.0039 +32325TIP3 H152367 5.677 9.453 20.185 0.3114 -1.6293 1.0216 +32325TIP3 H252368 5.581 9.514 20.284 -0.1933 0.0524 -0.4504 +32326TIP3 OH252369 1.363 11.370 4.117 -0.3478 -0.5793 -0.0972 +32326TIP3 H152370 1.455 11.343 4.114 -0.1723 0.0980 -1.5947 +32326TIP3 H252371 1.336 11.353 4.208 1.0041 -1.5651 0.1493 +32327TIP3 OH252372 8.371 3.882 3.779 -0.1207 0.1462 -0.1213 +32327TIP3 H152373 8.399 3.939 3.706 -0.7899 -0.1962 -0.6567 +32327TIP3 H252374 8.440 3.892 3.844 1.1124 -0.4427 -1.2724 +32328TIP3 OH252375 3.255 5.305 20.495 -0.0062 0.2327 0.2792 +32328TIP3 H152376 3.326 5.276 20.553 0.0085 -0.9175 -0.2773 +32328TIP3 H252377 3.202 5.226 20.482 -1.9192 1.2711 1.3945 +32329TIP3 OH252378 1.818 3.429 19.065 -0.0714 0.3239 -0.3467 +32329TIP3 H152379 1.757 3.378 19.119 0.6478 -0.6297 -0.4220 +32329TIP3 H252380 1.796 3.520 19.085 -1.1193 -0.0058 0.0819 +32330TIP3 OH252381 1.593 10.267 2.364 -0.0332 0.2466 -0.8364 +32330TIP3 H152382 1.655 10.312 2.421 0.6652 0.1913 -1.5470 +32330TIP3 H252383 1.585 10.323 2.287 0.1832 -0.4067 -1.3430 +32331TIP3 OH252384 1.944 1.554 1.100 0.8730 -0.5723 0.4853 +32331TIP3 H152385 2.028 1.590 1.130 1.2037 0.7546 -1.7945 +32331TIP3 H252386 1.886 1.562 1.176 2.6658 -1.1352 1.9821 +32332TIP3 OH252387 3.649 7.871 22.461 -0.4918 -0.1706 0.0338 +32332TIP3 H152388 3.611 7.934 22.522 1.4398 -0.6640 1.8455 +32332TIP3 H252389 3.644 7.787 22.507 -1.4084 -1.0733 -1.6191 +32333TIP3 OH252390 2.905 6.937 20.886 0.6463 -0.6760 -0.3651 +32333TIP3 H152391 2.952 7.007 20.841 1.9401 -1.1759 0.1666 +32333TIP3 H252392 2.917 6.956 20.979 0.7658 -1.4411 -0.2180 +32334TIP3 OH252393 2.689 0.162 20.086 -0.4141 0.2791 -0.6771 +32334TIP3 H152394 2.739 0.159 20.168 -1.1500 1.0290 -0.1787 +32334TIP3 H252395 2.654 0.251 20.083 -1.4397 -0.1239 -1.1801 +32335TIP3 OH252396 3.343 9.720 3.217 0.0858 0.0099 0.1283 +32335TIP3 H152397 3.306 9.804 3.241 -1.5307 -0.9795 1.3419 +32335TIP3 H252398 3.404 9.700 3.288 0.6441 0.2510 -0.2789 +32336TIP3 OH252399 7.411 8.460 0.216 -0.0145 0.0021 -0.4155 +32336TIP3 H152400 7.483 8.455 0.278 -1.5224 1.2037 1.5592 +32336TIP3 H252401 7.436 8.529 0.155 0.6899 0.1167 -0.0043 +32337TIP3 OH252402 10.717 6.287 2.295 -0.4610 0.1431 -0.0117 +32337TIP3 H152403 10.796 6.317 2.250 0.5564 0.1029 1.6638 +32337TIP3 H252404 10.680 6.367 2.332 -1.8053 0.3138 -1.6164 +32338TIP3 OH252405 7.909 2.927 2.602 0.0254 0.0616 0.2936 +32338TIP3 H152406 7.885 2.936 2.694 -0.4581 2.6796 -0.0131 +32338TIP3 H252407 7.932 3.016 2.574 0.4978 -0.7184 -2.0273 +32339TIP3 OH252408 0.121 9.921 19.607 0.6394 0.3514 0.7433 +32339TIP3 H152409 0.134 9.835 19.648 2.1926 0.4684 0.5558 +32339TIP3 H252410 0.179 9.980 19.656 -1.0461 1.5074 1.4370 +32340TIP3 OH252411 1.463 2.763 19.807 -0.2933 -0.3053 0.3934 +32340TIP3 H152412 1.521 2.830 19.842 -0.1557 -0.6031 0.7365 +32340TIP3 H252413 1.378 2.781 19.848 0.4596 -2.3011 3.0988 +32341TIP3 OH252414 10.102 11.470 22.026 -1.1882 -0.4441 0.5890 +32341TIP3 H152415 10.155 11.413 22.082 -0.3507 0.7574 1.0655 +32341TIP3 H252416 10.142 11.462 21.939 -1.9356 -1.6216 0.3344 +32342TIP3 OH252417 3.095 4.074 23.045 0.2490 -0.0339 -0.4718 +32342TIP3 H152418 3.190 4.069 23.028 0.3004 -1.8534 0.1645 +32342TIP3 H252419 3.055 4.047 22.962 0.3774 -2.0668 0.0776 +32343TIP3 OH252420 6.411 10.934 23.553 0.1588 0.3461 -0.0714 +32343TIP3 H152421 6.406 10.891 23.638 1.0957 1.3304 0.4978 +32343TIP3 H252422 6.428 10.863 23.491 0.8132 -0.2112 0.7308 +32344TIP3 OH252423 8.568 3.814 1.200 0.3899 -0.0915 0.5540 +32344TIP3 H152424 8.607 3.786 1.283 -1.7960 -0.6185 1.4754 +32344TIP3 H252425 8.552 3.907 1.212 2.2134 0.3660 -0.2299 +32345TIP3 OH252426 11.368 8.139 23.136 -0.8165 0.2615 0.3151 +32345TIP3 H152427 11.451 8.156 23.090 -0.8557 0.4544 0.3124 +32345TIP3 H252428 11.351 8.220 23.185 -0.8341 0.0974 0.5780 +32346TIP3 OH252429 3.524 2.864 22.248 -0.3968 0.0795 -0.3837 +32346TIP3 H152430 3.439 2.828 22.276 -0.6625 -0.2184 -1.5472 +32346TIP3 H252431 3.588 2.798 22.275 -0.4561 0.5311 0.9511 +32347TIP3 OH252432 1.107 1.141 1.599 -0.0615 0.9145 -0.0034 +32347TIP3 H152433 1.081 1.066 1.651 0.5354 1.1117 0.6029 +32347TIP3 H252434 1.025 1.180 1.570 -0.3716 -0.0794 -0.5021 +32348TIP3 OH252435 3.575 5.766 22.963 -0.2410 -0.0047 0.1647 +32348TIP3 H152436 3.658 5.769 23.010 0.7518 -1.5776 -1.3813 +32348TIP3 H252437 3.587 5.828 22.891 -0.8337 0.5442 0.5240 +32349TIP3 OH252438 7.096 1.167 22.904 -0.1872 -0.0422 -0.1581 +32349TIP3 H152439 7.147 1.233 22.858 -0.7005 -0.3750 -1.2195 +32349TIP3 H252440 7.005 1.195 22.894 -0.2661 0.4215 1.5178 +32350TIP3 OH252441 3.197 2.153 22.533 -0.4650 -0.2139 -0.0860 +32350TIP3 H152442 3.237 2.161 22.446 -0.4719 0.0886 -0.0602 +32350TIP3 H252443 3.111 2.195 22.525 -1.4527 -2.1869 -0.5644 +32351TIP3 OH252444 1.719 5.836 3.167 -0.0395 -0.3501 0.0354 +32351TIP3 H152445 1.691 5.782 3.093 -0.7981 1.8652 -1.3744 +32351TIP3 H252446 1.741 5.921 3.129 2.3555 0.0319 2.0112 +32352TIP3 OH252447 9.959 0.570 1.564 0.0623 -0.2440 0.2006 +32352TIP3 H152448 9.921 0.520 1.636 0.4430 0.5213 0.9470 +32352TIP3 H252449 9.933 0.661 1.581 -0.7441 -0.1910 -1.2134 +32353TIP3 OH252450 6.295 6.800 2.982 -0.3394 -0.5664 -0.1789 +32353TIP3 H152451 6.254 6.714 2.994 1.0393 -1.5535 -2.0470 +32353TIP3 H252452 6.376 6.795 3.033 -0.8376 0.1189 0.7151 +32354TIP3 OH252453 8.675 4.806 20.551 0.1243 0.0366 0.0750 +32354TIP3 H152454 8.684 4.828 20.644 -0.9965 1.8118 -0.1935 +32354TIP3 H252455 8.706 4.883 20.504 1.1293 -1.0161 -1.0673 +32355TIP3 OH252456 2.783 3.613 3.834 -0.0969 -0.3848 -0.0672 +32355TIP3 H152457 2.853 3.552 3.859 0.2992 0.4978 1.0808 +32355TIP3 H252458 2.703 3.562 3.845 0.2551 -0.8612 0.3852 +32356TIP3 OH252459 9.360 10.033 0.335 0.2674 -0.0167 0.2444 +32356TIP3 H152460 9.377 9.941 0.351 0.2124 -0.3734 -1.5188 +32356TIP3 H252461 9.271 10.036 0.302 0.7181 0.4705 -1.0058 +32357TIP3 OH252462 6.908 9.159 1.194 -0.3312 -0.0624 0.3359 +32357TIP3 H152463 6.959 9.081 1.217 2.5377 1.5255 -0.2460 +32357TIP3 H252464 6.869 9.137 1.109 0.1562 -0.9818 0.3339 +32358TIP3 OH252465 6.040 3.748 22.552 0.8050 -0.1316 -0.0717 +32358TIP3 H152466 6.001 3.692 22.485 2.3242 -0.1697 -0.9748 +32358TIP3 H252467 6.114 3.790 22.508 3.2418 -1.8001 2.0951 +32359TIP3 OH252468 2.248 8.848 22.578 -0.2459 0.5218 -0.5658 +32359TIP3 H152469 2.198 8.894 22.646 -0.5673 0.3856 -0.7071 +32359TIP3 H252470 2.224 8.891 22.497 0.3581 0.8682 -0.5618 +32360TIP3 OH252471 10.637 11.631 0.680 0.1855 0.0462 0.4758 +32360TIP3 H152472 10.612 11.723 0.679 -0.9105 -0.2340 -0.4713 +32360TIP3 H252473 10.726 11.630 0.646 0.9847 0.9276 2.4403 +32361TIP3 OH252474 2.946 4.431 20.617 0.7158 -0.1899 0.3434 +32361TIP3 H152475 2.961 4.376 20.541 -1.1878 0.1466 -0.3369 +32361TIP3 H252476 2.867 4.395 20.658 0.5691 0.8306 0.9979 +32362TIP3 OH252477 6.447 5.904 1.308 0.4005 1.0654 -0.3226 +32362TIP3 H152478 6.485 5.819 1.332 0.2616 0.3337 -2.4791 +32362TIP3 H252479 6.474 5.963 1.378 1.3099 -0.5395 0.7444 +32363TIP3 OH252480 10.136 5.888 22.393 -0.5865 0.2734 0.3590 +32363TIP3 H152481 10.220 5.843 22.386 -1.9851 -2.6951 1.0476 +32363TIP3 H252482 10.157 5.981 22.381 2.4216 -0.5432 -1.8272 +32364TIP3 OH252483 6.139 3.468 0.775 -0.1062 -0.3270 -0.1270 +32364TIP3 H152484 6.184 3.394 0.817 0.7245 -0.2628 -0.8989 +32364TIP3 H252485 6.160 3.543 0.830 1.3270 -0.1658 -0.8532 +32365TIP3 OH252486 8.229 10.642 3.630 -0.0784 0.0422 0.0129 +32365TIP3 H152487 8.248 10.565 3.684 -0.0960 1.0506 1.5347 +32365TIP3 H252488 8.141 10.669 3.657 -0.1496 0.4835 -0.6413 +32366TIP3 OH252489 4.557 10.739 21.728 -0.1254 0.0685 0.2309 +32366TIP3 H152490 4.573 10.814 21.785 0.5721 -0.1190 0.3037 +32366TIP3 H252491 4.468 10.711 21.749 -0.1677 0.5026 0.6453 +32367TIP3 OH252492 5.810 3.839 1.511 -0.6225 0.2241 0.2027 +32367TIP3 H152493 5.755 3.762 1.528 0.1894 -0.1145 1.4048 +32367TIP3 H252494 5.805 3.890 1.592 -0.3487 0.9262 -0.2203 +32368TIP3 OH252495 11.538 0.285 20.154 0.0140 0.3193 -0.2952 +32368TIP3 H152496 11.597 0.237 20.096 0.0777 0.0982 -0.0469 +32368TIP3 H252497 11.514 0.221 20.222 -0.4711 0.4188 -0.3682 +32369TIP3 OH252498 1.023 7.360 0.608 -0.1902 0.1552 0.3807 +32369TIP3 H152499 0.957 7.388 0.545 0.9437 1.5772 -0.2227 +32369TIP3 H252500 1.030 7.265 0.594 -2.1568 -0.0676 0.5606 +32370TIP3 OH252501 10.228 6.097 3.214 0.0467 0.1572 0.6653 +32370TIP3 H152502 10.138 6.076 3.238 -0.3435 0.0424 -0.7752 +32370TIP3 H252503 10.266 6.012 3.191 0.3898 0.2581 0.8629 +32371TIP3 OH252504 9.970 9.354 22.393 0.0541 -0.2981 -0.7271 +32371TIP3 H152505 10.013 9.303 22.325 0.9701 -0.3778 -0.1087 +32371TIP3 H252506 9.966 9.443 22.359 -0.1164 -0.4695 -1.1585 +32372TIP3 OH252507 8.406 5.922 0.940 -0.3180 -0.7150 -0.5164 +32372TIP3 H152508 8.482 5.931 0.883 0.0891 -2.3004 -0.2622 +32372TIP3 H252509 8.409 5.831 0.970 -1.8700 -0.5771 0.1360 +32373TIP3 OH252510 11.082 5.501 22.171 -0.0009 -0.0438 -0.0034 +32373TIP3 H152511 11.017 5.527 22.106 0.2534 0.6298 0.0084 +32373TIP3 H252512 11.073 5.565 22.242 1.3432 0.6770 -0.4411 +32374TIP3 OH252513 1.266 1.826 8.047 0.6656 0.5425 0.1976 +32374TIP3 H152514 1.187 1.807 7.997 1.3354 2.3011 -1.6461 +32374TIP3 H252515 1.334 1.842 7.982 2.4072 -0.1882 1.7239 +32375TIP3 OH252516 2.245 3.852 22.254 -0.2169 0.5040 0.2722 +32375TIP3 H152517 2.163 3.837 22.302 0.8984 1.1372 2.5424 +32375TIP3 H252518 2.254 3.948 22.252 0.4193 0.4410 -0.0432 +32376TIP3 OH252519 4.162 0.484 22.908 -0.1361 0.0165 0.3425 +32376TIP3 H152520 4.159 0.431 22.829 3.4636 0.5733 -0.3507 +32376TIP3 H252521 4.078 0.530 22.910 -0.8146 -0.9267 -2.4789 +32377TIP3 OH252522 6.589 11.449 22.109 0.1260 -0.5597 -0.3569 +32377TIP3 H152523 6.567 11.446 22.202 1.4416 1.0045 0.0356 +32377TIP3 H252524 6.675 11.409 22.103 1.1225 1.4801 -0.5031 +32378TIP3 OH252525 5.093 6.973 22.958 0.5817 0.3485 -0.2858 +32378TIP3 H152526 5.168 6.976 22.899 1.6311 -0.8370 0.9291 +32378TIP3 H252527 5.126 6.931 23.037 -1.9153 -2.5551 -0.5996 +32379TIP3 OH252528 6.996 0.831 2.004 0.0338 -0.0652 -0.0053 +32379TIP3 H152529 6.977 0.742 1.975 2.6800 -0.8134 0.2926 +32379TIP3 H252530 6.976 0.886 1.928 -0.3971 -1.0596 -0.6266 +32380TIP3 OH252531 0.642 7.406 1.595 0.0072 0.3878 -0.0192 +32380TIP3 H152532 0.737 7.409 1.590 0.2248 0.9626 2.7183 +32380TIP3 H252533 0.621 7.313 1.593 0.8943 0.0957 1.6318 +32381TIP3 OH252534 8.066 4.527 3.067 -0.4499 0.4545 0.1730 +32381TIP3 H152535 8.110 4.471 3.003 -0.8028 0.4281 -0.0473 +32381TIP3 H252536 8.095 4.494 3.152 0.9697 1.2375 0.0264 +32382TIP3 OH252537 0.764 9.297 2.319 0.3006 -0.0033 0.1940 +32382TIP3 H152538 0.815 9.270 2.243 -0.7266 -1.1191 -0.1290 +32382TIP3 H252539 0.728 9.383 2.293 1.1998 0.3437 0.0543 +32383TIP3 OH252540 3.751 4.068 2.165 -0.4595 -0.8401 0.3701 +32383TIP3 H152541 3.841 4.071 2.197 -0.3842 -0.9687 0.1674 +32383TIP3 H252542 3.731 3.975 2.160 -1.0004 -0.8132 1.5417 +32384TIP3 OH252543 4.451 5.297 3.986 -0.3070 0.1765 0.1103 +32384TIP3 H152544 4.465 5.318 3.893 -0.5283 -0.4866 -0.0770 +32384TIP3 H252545 4.357 5.308 3.998 -0.3726 -0.3554 0.0972 +32385TIP3 OH252546 8.736 2.333 22.591 -0.1909 -0.0550 -0.0500 +32385TIP3 H152547 8.780 2.341 22.507 0.4019 -0.3322 0.2255 +32385TIP3 H252548 8.794 2.277 22.643 -0.0258 0.9347 0.8800 +32386TIP3 OH252549 3.546 1.583 22.501 -0.0956 -0.5567 0.1548 +32386TIP3 H152550 3.578 1.649 22.440 -0.3181 -0.9164 -0.3571 +32386TIP3 H252551 3.453 1.602 22.510 -0.3546 -1.3507 -0.7092 +32387TIP3 OH252552 2.627 10.600 23.161 0.8454 -0.3557 -0.0075 +32387TIP3 H152553 2.545 10.638 23.128 1.5402 0.7251 -0.5774 +32387TIP3 H252554 2.618 10.506 23.146 -1.6115 -0.7422 2.9404 +32388TIP3 OH252555 6.229 6.615 1.145 -0.9464 -0.2292 0.3929 +32388TIP3 H152556 6.205 6.564 1.222 -1.7569 -2.0406 -0.9887 +32388TIP3 H252557 6.183 6.698 1.157 -0.1096 0.0128 2.3925 +32389TIP3 OH252558 10.453 0.110 21.887 -0.0419 -0.2686 0.5260 +32389TIP3 H152559 10.482 0.121 21.797 0.0627 -1.4512 0.3945 +32389TIP3 H252560 10.469 0.017 21.906 -0.2355 -0.0785 1.6944 +32390TIP3 OH252561 3.688 0.630 1.822 0.1090 -0.1294 -0.1487 +32390TIP3 H152562 3.619 0.625 1.755 1.9912 1.5630 -2.3516 +32390TIP3 H252563 3.652 0.580 1.895 -2.9946 -0.2523 -1.5623 +32391TIP3 OH252564 4.631 10.491 1.315 0.7706 0.1466 -0.5014 +32391TIP3 H152565 4.582 10.566 1.351 0.9582 0.7919 -1.5569 +32391TIP3 H252566 4.618 10.497 1.221 2.7398 0.2315 -0.7980 +32392TIP3 OH252567 0.273 0.005 22.128 -0.2274 0.1083 -0.3747 +32392TIP3 H152568 0.308 -0.027 22.044 0.4970 0.0195 -0.0495 +32392TIP3 H252569 0.196 0.056 22.104 0.2278 0.4625 -1.1366 +32393TIP3 OH252570 10.307 6.559 23.500 -0.6573 0.4935 0.4936 +32393TIP3 H152571 10.379 6.497 23.506 0.1173 1.3045 -0.0943 +32393TIP3 H252572 10.234 6.508 23.464 0.0471 -0.0166 -0.2553 +32394TIP3 OH252573 3.870 6.476 2.112 0.2403 -0.1418 -0.3008 +32394TIP3 H152574 3.866 6.520 2.196 0.3949 0.0458 -0.3922 +32394TIP3 H252575 3.887 6.545 2.048 -1.0287 -0.1068 -0.6407 +32395TIP3 OH252576 9.410 6.286 2.543 -0.3697 -0.1548 0.9561 +32395TIP3 H152577 9.481 6.256 2.599 1.4975 3.1437 0.6108 +32395TIP3 H252578 9.354 6.337 2.601 -0.2003 0.6163 0.4497 +32396TIP3 OH252579 0.368 3.314 0.736 -0.2030 0.3603 -0.3889 +32396TIP3 H152580 0.400 3.302 0.825 0.6716 -0.5044 -0.8092 +32396TIP3 H252581 0.273 3.319 0.745 -0.0642 1.3765 0.7002 +32397TIP3 OH252582 3.126 11.077 19.102 0.0921 0.2754 -0.2127 +32397TIP3 H152583 3.058 11.013 19.081 0.4809 -0.6694 1.2621 +32397TIP3 H252584 3.158 11.107 19.017 -0.1832 -1.4095 -0.9428 +32398TIP3 OH252585 1.876 3.590 21.582 -0.6467 -0.6125 -0.1482 +32398TIP3 H152586 1.949 3.600 21.642 -0.3080 -0.8835 -0.5065 +32398TIP3 H252587 1.800 3.620 21.631 -0.1391 0.7221 -0.1441 +32399TIP3 OH252588 1.422 4.590 20.612 0.6950 -0.2208 -0.6708 +32399TIP3 H152589 1.511 4.569 20.585 0.8348 -1.5265 0.6760 +32399TIP3 H252590 1.398 4.521 20.673 -1.6477 -0.4994 -1.7686 +32400TIP3 OH252591 0.007 2.414 20.784 -0.2412 0.0598 0.2928 +32400TIP3 H152592 0.054 2.496 20.769 -1.0635 0.2341 -1.6993 +32400TIP3 H252593 0.076 2.350 20.802 0.6130 0.7252 -0.5010 +32401TIP3 OH252594 3.548 2.614 21.632 0.5997 -0.4278 0.2325 +32401TIP3 H152595 3.612 2.600 21.562 -1.2719 -1.3824 -1.3969 +32401TIP3 H252596 3.475 2.658 21.588 0.2242 0.9197 2.0968 +32402TIP3 OH252597 9.433 8.575 22.938 -0.0707 -0.0558 0.1507 +32402TIP3 H152598 9.365 8.618 22.886 -1.2313 -0.6034 1.1605 +32402TIP3 H252599 9.515 8.600 22.895 -0.9468 -0.2324 -1.7614 +32403TIP3 OH252600 9.789 2.336 0.366 0.4524 0.0987 -0.2384 +32403TIP3 H152601 9.701 2.301 0.360 0.4098 0.4052 -1.8515 +32403TIP3 H252602 9.824 2.328 0.277 1.1100 2.3487 -0.2416 +32404TIP3 OH252603 2.497 3.631 1.119 -0.0847 -0.1391 -0.3339 +32404TIP3 H152604 2.511 3.584 1.201 1.0848 -1.2028 -1.1085 +32404TIP3 H252605 2.455 3.567 1.061 0.6689 0.0437 -1.1018 +32405TIP3 OH252606 5.797 10.963 23.339 -0.7478 0.2516 -0.0878 +32405TIP3 H152607 5.892 10.954 23.342 -0.8124 -0.3522 0.6915 +32405TIP3 H252608 5.781 11.045 23.293 0.1462 0.2480 -0.4063 +32406TIP3 OH252609 11.528 7.143 21.214 -0.2599 -0.3325 -0.6896 +32406TIP3 H152610 11.617 7.176 21.222 -0.4671 0.3033 -0.9678 +32406TIP3 H252611 11.533 7.079 21.143 -0.2047 0.3630 -1.3258 +32407TIP3 OH252612 0.846 6.320 4.221 -0.3867 -0.2585 0.2653 +32407TIP3 H152613 0.909 6.248 4.217 -0.7988 -0.5478 -1.4370 +32407TIP3 H252614 0.869 6.367 4.302 1.3331 -0.9673 0.2248 +32408TIP3 OH252615 7.985 10.715 3.768 0.0852 -0.4876 -0.1163 +32408TIP3 H152616 8.014 10.664 3.844 -0.1705 0.8845 0.9400 +32408TIP3 H252617 7.935 10.653 3.715 -1.2173 -1.0764 1.7014 +32409TIP3 OH252618 11.028 11.498 1.538 0.4807 0.7404 -0.3606 +32409TIP3 H152619 11.010 11.455 1.622 0.8249 1.5701 0.1463 +32409TIP3 H252620 11.093 11.441 1.496 0.3402 0.3434 -0.0512 +32410TIP3 OH252621 10.162 9.156 0.546 0.3873 0.3021 0.1679 +32410TIP3 H152622 10.143 9.062 0.540 1.3771 0.0667 0.4809 +32410TIP3 H252623 10.212 9.176 0.467 1.3084 0.2584 0.7142 +32411TIP3 OH252624 8.414 1.228 23.396 -0.1604 0.5583 0.5887 +32411TIP3 H152625 8.428 1.140 23.361 -1.2454 0.9974 -1.0856 +32411TIP3 H252626 8.481 1.239 23.463 1.3912 -0.7400 -0.6730 +32412TIP3 OH252627 1.648 2.703 2.387 -0.6805 0.1645 -0.3247 +32412TIP3 H152628 1.557 2.673 2.383 -0.5074 -0.5115 0.6118 +32412TIP3 H252629 1.699 2.622 2.391 -0.0861 0.5600 0.1201 +32413TIP3 OH252630 10.859 7.980 22.844 0.8982 -0.1466 0.3736 +32413TIP3 H152631 10.852 8.073 22.825 2.3245 0.0478 0.6519 +32413TIP3 H252632 10.829 7.971 22.934 0.7172 0.0268 0.3303 +32414TIP3 OH252633 4.595 10.772 20.899 0.0342 0.0751 0.2377 +32414TIP3 H152634 4.565 10.691 20.939 -2.5156 -0.0725 -1.7025 +32414TIP3 H252635 4.679 10.750 20.859 -0.1429 -1.3240 0.5964 +32415TIP3 OH252636 8.888 4.057 20.569 0.3477 -0.4012 -0.1205 +32415TIP3 H152637 8.978 4.035 20.545 -0.2438 -1.9318 -1.1301 +32415TIP3 H252638 8.863 4.124 20.505 0.5787 -0.4023 -0.2156 +32416TIP3 OH252639 10.215 5.767 20.076 -0.4718 -0.2803 -0.4207 +32416TIP3 H152640 10.201 5.718 19.995 -2.6319 -1.3693 0.5188 +32416TIP3 H252641 10.226 5.700 20.143 0.6136 0.5964 0.3190 +32417TIP3 OH252642 2.586 3.171 23.077 0.0681 -0.1886 0.3978 +32417TIP3 H152643 2.669 3.187 23.031 0.3165 0.9855 1.2194 +32417TIP3 H252644 2.611 3.119 23.153 -0.4079 -2.5610 -0.9617 +32418TIP3 OH252645 0.051 10.818 21.344 0.1182 0.2389 0.3368 +32418TIP3 H152646 0.092 10.747 21.295 -0.0047 -0.7812 1.6539 +32418TIP3 H252647 0.118 10.886 21.348 0.6984 -0.3057 0.1223 +32419TIP3 OH252648 3.848 11.181 23.484 0.7842 -0.7539 0.1317 +32419TIP3 H152649 3.934 11.190 23.525 0.5922 0.2226 0.3256 +32419TIP3 H252650 3.827 11.268 23.452 0.1253 -1.1178 -0.4432 +32420TIP3 OH252651 0.395 6.907 2.563 -0.0390 0.5224 0.6703 +32420TIP3 H152652 0.406 6.975 2.496 1.2892 0.2325 0.5650 +32420TIP3 H252653 0.371 6.829 2.514 -1.0855 0.7754 0.7469 +32421TIP3 OH252654 10.976 9.907 2.594 0.1150 -1.1095 0.0142 +32421TIP3 H152655 10.896 9.895 2.543 0.6142 -0.2190 -1.0254 +32421TIP3 H252656 11.026 9.971 2.544 1.3939 -1.5093 0.7528 +32422TIP3 OH252657 5.407 4.913 0.364 0.2160 -0.0519 -0.2235 +32422TIP3 H152658 5.494 4.938 0.396 0.5506 0.6768 -1.6607 +32422TIP3 H252659 5.423 4.872 0.279 -0.7815 -0.6461 -0.1395 +32423TIP3 OH252660 3.341 5.402 0.932 0.7135 0.2616 0.1548 +32423TIP3 H152661 3.250 5.394 0.958 0.7806 -0.2075 0.2495 +32423TIP3 H252662 3.372 5.479 0.980 0.9638 -0.8608 1.9071 +32424TIP3 OH252663 9.665 1.429 20.989 0.0182 -0.3594 -0.3200 +32424TIP3 H152664 9.623 1.414 20.905 -0.5408 -0.5102 -0.0206 +32424TIP3 H252665 9.625 1.510 21.021 -0.1073 -0.5485 0.0055 +32425TIP3 OH252666 1.751 5.155 3.119 -0.7824 0.3279 -0.3093 +32425TIP3 H152667 1.843 5.164 3.143 -1.2666 2.4957 1.1267 +32425TIP3 H252668 1.748 5.174 3.025 0.2464 0.2027 -0.3723 +32426TIP3 OH252669 4.560 8.573 23.213 -0.5771 -0.3102 -0.0074 +32426TIP3 H152670 4.635 8.628 23.237 -1.3170 0.5276 0.4521 +32426TIP3 H252671 4.563 8.568 23.117 1.5078 -2.3911 0.0892 +32427TIP3 OH252672 3.384 8.183 0.912 -0.0583 0.1409 -0.5597 +32427TIP3 H152673 3.374 8.268 0.868 0.4145 1.0219 0.9551 +32427TIP3 H252674 3.318 8.184 0.982 0.1151 -0.6366 -0.3787 +32428TIP3 OH252675 6.814 4.912 3.462 -0.3342 0.4306 -0.3275 +32428TIP3 H152676 6.748 4.886 3.398 0.2150 -1.0138 -0.3534 +32428TIP3 H252677 6.887 4.851 3.448 0.7986 1.6370 0.0496 +32429TIP3 OH252678 5.886 2.324 23.573 0.0578 -0.2474 0.1711 +32429TIP3 H152679 5.929 2.239 23.558 -0.2637 -0.6561 1.4659 +32429TIP3 H252680 5.803 2.317 23.525 -0.5309 -1.1716 1.2583 +32430TIP3 OH252681 7.204 11.076 3.003 0.2767 -0.5321 -0.3088 +32430TIP3 H152682 7.281 11.067 2.948 0.6618 0.0418 0.1350 +32430TIP3 H252683 7.132 11.092 2.941 0.6331 -0.3149 -0.6675 +32431TIP3 OH252684 1.550 11.227 2.612 -0.1212 -0.0759 -0.7345 +32431TIP3 H152685 1.596 11.311 2.604 0.6050 -0.4008 -0.1098 +32431TIP3 H252686 1.467 11.249 2.654 0.6817 0.1667 0.8265 +32432TIP3 OH252687 1.456 8.461 23.357 0.1381 0.2713 0.6490 +32432TIP3 H152688 1.383 8.417 23.313 0.6921 -0.1796 0.1637 +32432TIP3 H252689 1.449 8.552 23.328 -1.2795 0.6348 2.0058 +32433TIP3 OH252690 2.098 7.178 2.131 0.6342 0.3020 -0.5010 +32433TIP3 H152691 2.074 7.255 2.079 1.2204 -0.5346 -2.0533 +32433TIP3 H252692 2.015 7.132 2.144 0.3189 1.0433 0.2216 +32434TIP3 OH252693 10.368 5.883 1.231 -0.0855 0.0060 0.5175 +32434TIP3 H152694 10.339 5.795 1.206 0.1476 0.3015 -0.8474 +32434TIP3 H252695 10.294 5.940 1.211 0.3523 0.3448 -0.1737 +32435TIP3 OH252696 11.191 7.814 3.686 -0.3093 -0.0164 -0.3425 +32435TIP3 H152697 11.280 7.816 3.721 -0.9595 0.0427 1.4160 +32435TIP3 H252698 11.202 7.824 3.591 1.5260 0.3637 -0.1263 +32436TIP3 OH252699 11.221 9.312 0.371 0.3270 0.7206 0.9981 +32436TIP3 H152700 11.259 9.267 0.296 -0.0157 -1.4262 2.0241 +32436TIP3 H252701 11.296 9.348 0.418 0.6098 1.3341 0.0956 +32437TIP3 OH252702 10.276 11.133 0.704 0.0075 0.3636 -0.2371 +32437TIP3 H152703 10.267 11.095 0.792 -0.6635 0.0707 -0.4300 +32437TIP3 H252704 10.370 11.154 0.697 0.2700 -0.6352 0.1276 +32438TIP3 OH252705 9.618 1.390 0.380 -0.1058 -0.1288 -0.1371 +32438TIP3 H152706 9.605 1.314 0.437 -0.8244 0.2846 0.2563 +32438TIP3 H252707 9.531 1.408 0.344 -0.1326 1.0705 0.4874 +32439TIP3 OH252708 10.367 1.397 1.661 0.0919 0.4061 -0.5552 +32439TIP3 H152709 10.309 1.321 1.650 1.0151 -0.3692 -0.2043 +32439TIP3 H252710 10.354 1.424 1.752 0.9039 -0.3082 -0.2166 +32440TIP3 OH252711 8.704 6.318 0.763 0.0963 0.0098 -0.0889 +32440TIP3 H152712 8.690 6.398 0.812 -2.6601 0.9284 -2.1523 +32440TIP3 H252713 8.754 6.345 0.686 2.3866 -1.0128 0.9304 +32441TIP3 OH252714 5.072 5.597 19.019 0.1008 -0.5906 0.4008 +32441TIP3 H152715 4.978 5.604 19.004 -0.2120 1.1900 2.7544 +32441TIP3 H252716 5.107 5.681 18.989 0.3759 0.2447 2.8909 +32442TIP3 OH252717 8.695 10.463 2.170 -0.4433 -0.3135 -0.6906 +32442TIP3 H152718 8.790 10.472 2.165 -0.5936 2.7321 0.2499 +32442TIP3 H252719 8.681 10.391 2.232 1.3186 1.6007 2.1123 +32443TIP3 OH252720 8.313 8.446 3.906 0.3219 0.4368 -0.2151 +32443TIP3 H152721 8.229 8.484 3.882 -0.4653 -0.4531 1.0149 +32443TIP3 H252722 8.345 8.500 3.977 0.7087 0.6506 -0.5448 +32444TIP3 OH252723 3.752 8.477 20.586 0.3832 0.1178 0.1695 +32444TIP3 H152724 3.827 8.420 20.598 0.7811 0.7544 0.8001 +32444TIP3 H252725 3.789 8.566 20.583 0.0398 0.2941 -2.9428 +32445TIP3 OH252726 9.326 3.973 0.760 0.2308 0.1121 0.5760 +32445TIP3 H152727 9.296 3.968 0.851 0.5923 -1.9093 0.6244 +32445TIP3 H252728 9.254 4.015 0.714 -0.8574 -0.7339 1.4454 +32446TIP3 OH252729 3.943 5.838 0.128 0.0991 0.1143 0.0235 +32446TIP3 H152730 3.931 5.816 0.220 0.4551 -1.0961 -0.1990 +32446TIP3 H252731 3.910 5.928 0.120 -0.6231 -0.0283 1.1657 +32447TIP3 OH252732 3.680 9.029 4.172 -0.3628 -0.1442 0.1111 +32447TIP3 H152733 3.606 8.987 4.217 -0.7589 1.0567 0.6165 +32447TIP3 H252734 3.644 9.057 4.088 -0.4422 0.3097 0.2967 +32448TIP3 OH252735 10.569 5.497 23.361 -0.4075 0.8895 -0.1891 +32448TIP3 H152736 10.613 5.468 23.281 -0.8399 1.0761 -0.5012 +32448TIP3 H252737 10.478 5.467 23.350 -0.2127 -0.0868 0.7442 +32449TIP3 OH252738 10.157 6.095 22.763 0.0494 0.2902 0.6442 +32449TIP3 H152739 10.083 6.140 22.722 -0.0522 2.2591 2.7794 +32449TIP3 H252740 10.118 6.045 22.835 0.5622 -0.6162 0.3136 +32450TIP3 OH252741 4.933 6.047 0.715 -0.2596 0.3166 0.3179 +32450TIP3 H152742 5.024 6.017 0.713 -0.1885 0.5178 -1.9077 +32450TIP3 H252743 4.933 6.120 0.777 1.6123 1.7554 -1.2786 +32451TIP3 OH252744 3.698 8.139 23.030 -0.8341 0.2021 0.2788 +32451TIP3 H152745 3.792 8.147 23.040 -0.7435 0.0644 -0.3959 +32451TIP3 H252746 3.687 8.070 22.964 -1.4374 -1.0725 1.6473 +32452TIP3 OH252747 3.971 1.263 23.012 -0.1577 -0.1562 -0.4200 +32452TIP3 H152748 4.008 1.331 22.955 0.2069 -0.7520 -0.8982 +32452TIP3 H252749 4.046 1.221 23.052 -0.4277 0.6613 1.0081 +32453TIP3 OH252750 9.051 1.092 2.347 0.0036 0.0789 -0.4139 +32453TIP3 H152751 9.093 1.174 2.373 -0.5444 -0.0791 1.0642 +32453TIP3 H252752 9.064 1.088 2.253 -0.6636 2.2808 -0.6638 +32454TIP3 OH252753 8.272 0.817 1.251 0.7462 0.0261 0.2251 +32454TIP3 H152754 8.307 0.806 1.163 1.0390 0.7302 0.2413 +32454TIP3 H252755 8.228 0.735 1.271 -0.4024 0.3141 -1.0498 +32455TIP3 OH252756 5.424 9.179 21.058 -0.1053 0.0492 0.2000 +32455TIP3 H152757 5.415 9.130 20.977 -1.0608 -1.2784 1.0743 +32455TIP3 H252758 5.511 9.155 21.091 -0.2289 -0.3792 0.2090 +32456TIP3 OH252759 3.743 8.109 21.474 -0.5906 0.3283 -0.2438 +32456TIP3 H152760 3.807 8.176 21.450 -0.4833 0.0345 -0.7980 +32456TIP3 H252761 3.689 8.150 21.541 -0.7480 1.0956 -0.8256 +32457TIP3 OH252762 2.170 6.252 1.541 -0.1057 0.4257 -0.6087 +32457TIP3 H152763 2.083 6.292 1.533 -0.5529 -0.7373 -1.8754 +32457TIP3 H252764 2.230 6.319 1.508 -0.7812 0.3148 -2.1510 +32458TIP3 OH252765 2.223 3.971 1.673 -0.0333 -0.0858 0.5194 +32458TIP3 H152766 2.129 3.955 1.685 0.0991 0.1991 2.2474 +32458TIP3 H252767 2.228 4.034 1.602 -1.0043 -1.7277 -1.1112 +32459TIP3 OH252768 11.240 0.113 3.480 0.0253 -0.0367 0.2200 +32459TIP3 H152769 11.288 0.168 3.541 1.1819 0.8371 -1.4035 +32459TIP3 H252770 11.167 0.168 3.450 -0.3889 -0.3666 0.6209 +32460TIP3 OH252771 0.195 9.381 0.250 -0.1035 -0.4936 -0.2895 +32460TIP3 H152772 0.189 9.462 0.301 -1.1462 0.2824 -1.5798 +32460TIP3 H252773 0.240 9.319 0.308 -1.4831 0.2571 1.6903 +32461TIP3 OH252774 8.218 5.186 1.605 -0.2421 0.3863 -0.0025 +32461TIP3 H152775 8.201 5.280 1.613 -1.5510 0.1604 0.1539 +32461TIP3 H252776 8.197 5.151 1.692 2.8203 0.2586 0.8210 +32462TIP3 OH252777 10.302 1.094 19.937 0.3270 -0.1537 -0.0073 +32462TIP3 H152778 10.294 1.108 20.031 0.5456 1.1187 -0.1682 +32462TIP3 H252779 10.359 1.017 19.929 0.4006 -0.1959 0.8920 +32463TIP3 OH252780 8.184 4.400 1.165 0.8818 -0.1519 -0.0769 +32463TIP3 H152781 8.263 4.423 1.214 -1.1740 2.1726 2.4501 +32463TIP3 H252782 8.158 4.482 1.122 -2.3803 0.4856 2.6969 +32464TIP3 OH252783 9.735 0.334 21.093 0.3052 -0.4205 -0.2006 +32464TIP3 H152784 9.754 0.426 21.110 -0.1325 -0.0642 -1.5252 +32464TIP3 H252785 9.721 0.296 21.180 -1.6970 1.2379 0.2737 +32465TIP3 OH252786 0.682 10.480 23.381 0.0697 -0.6068 0.3959 +32465TIP3 H152787 0.737 10.555 23.405 0.9295 -1.0249 -0.2259 +32465TIP3 H252788 0.614 10.517 23.326 -1.0722 0.1318 2.2223 +32466TIP3 OH252789 10.264 8.236 20.204 -0.1599 0.2852 -0.2297 +32466TIP3 H152790 10.271 8.171 20.273 -0.9542 -0.1215 -0.5254 +32466TIP3 H252791 10.233 8.315 20.248 -2.3193 -0.4397 -0.3653 +32467TIP3 OH252792 3.470 9.559 22.400 -0.5656 0.3986 -0.5404 +32467TIP3 H152793 3.552 9.559 22.449 -1.8965 -0.1026 1.9008 +32467TIP3 H252794 3.483 9.494 22.331 0.8218 -0.2632 0.2963 +32468TIP3 OH252795 2.273 8.357 1.555 -0.5172 -0.4859 -0.7292 +32468TIP3 H152796 2.323 8.284 1.518 1.1843 0.2478 0.0273 +32468TIP3 H252797 2.211 8.316 1.615 -0.5206 -1.3919 -1.3357 +32469TIP3 OH252798 6.067 2.457 23.270 -0.0296 -0.2451 -0.2334 +32469TIP3 H152799 6.047 2.488 23.359 0.8913 -1.9371 0.6312 +32469TIP3 H252800 6.134 2.517 23.238 1.0025 -0.6767 1.0062 +32470TIP3 OH252801 2.713 7.839 1.563 -0.5711 -0.1552 -0.7021 +32470TIP3 H152802 2.777 7.841 1.633 -0.5133 -2.8311 -0.5837 +32470TIP3 H252803 2.764 7.845 1.482 -0.3108 -0.5703 -0.5695 +32471TIP3 OH252804 2.569 3.067 0.377 0.1990 -0.2734 -0.3895 +32471TIP3 H152805 2.576 3.160 0.394 -0.0018 -0.4580 0.8008 +32471TIP3 H252806 2.475 3.048 0.382 0.3276 -0.7367 0.6252 +32472TIP3 OH252807 5.047 1.581 3.333 -0.3571 -0.1794 0.3164 +32472TIP3 H152808 5.124 1.548 3.380 0.9810 1.3898 -0.6760 +32472TIP3 H252809 5.006 1.642 3.394 -0.2062 -0.2134 0.4541 +32473TIP3 OH252810 6.773 7.385 0.469 -0.1601 -0.3856 -0.5526 +32473TIP3 H152811 6.839 7.344 0.526 -0.2111 1.2235 0.7387 +32473TIP3 H252812 6.697 7.398 0.526 -0.6451 0.1826 -1.3195 +32474TIP3 OH252813 0.794 3.172 23.437 0.0414 -0.3602 0.3016 +32474TIP3 H152814 0.813 3.265 23.446 -1.8795 -0.1311 2.8158 +32474TIP3 H252815 0.723 3.168 23.372 -0.0378 -0.0585 0.3696 +32475TIP3 OH252816 9.202 7.215 1.561 0.2129 0.1300 0.2319 +32475TIP3 H152817 9.295 7.191 1.553 -0.1916 -1.1325 -1.3222 +32475TIP3 H252818 9.156 7.141 1.523 -1.4428 0.8765 0.7158 +32476TIP3 OH252819 6.658 10.034 3.475 0.5080 -0.3289 0.0709 +32476TIP3 H152820 6.635 9.987 3.555 -2.6081 -2.2731 -1.7673 +32476TIP3 H252821 6.719 9.977 3.430 2.3547 0.8205 0.9682 +32477TIP3 OH252822 5.380 5.995 21.945 0.0552 -0.5094 0.1323 +32477TIP3 H152823 5.421 6.072 21.906 1.4497 -0.3559 1.8016 +32477TIP3 H252824 5.426 5.921 21.905 2.1127 -0.3407 1.9947 +32478TIP3 OH252825 1.261 3.139 21.191 -0.6432 0.5892 0.1893 +32478TIP3 H152826 1.291 3.201 21.125 1.6411 0.0700 0.6444 +32478TIP3 H252827 1.239 3.193 21.267 -0.2267 0.9703 0.0447 +32479TIP3 OH252828 8.520 6.281 3.704 -0.3405 0.2715 -0.4614 +32479TIP3 H152829 8.560 6.205 3.747 -0.7030 0.2151 -0.2217 +32479TIP3 H252830 8.545 6.355 3.759 0.3547 0.3857 -0.9179 +32480TIP3 OH252831 11.477 8.021 3.250 -0.4176 0.5601 0.4448 +32480TIP3 H152832 11.541 8.089 3.231 -0.8173 1.0897 0.9675 +32480TIP3 H252833 11.419 8.020 3.174 0.4838 -0.2747 -0.2694 +32481TIP3 OH252834 11.353 0.616 0.222 -0.5289 -0.0834 -0.5381 +32481TIP3 H152835 11.428 0.557 0.222 -1.5219 -1.4227 -1.9576 +32481TIP3 H252836 11.291 0.576 0.282 0.1171 1.4116 1.2151 +32482TIP3 OH252837 10.868 9.522 22.957 0.1596 0.5267 0.6714 +32482TIP3 H152838 10.945 9.578 22.960 -0.1181 0.8782 1.3587 +32482TIP3 H252839 10.838 9.527 22.866 0.6634 0.7650 0.5160 +32483TIP3 OH252840 3.406 7.898 2.509 -0.1439 0.2594 -0.6373 +32483TIP3 H152841 3.330 7.852 2.545 -0.6045 1.1298 -0.4836 +32483TIP3 H252842 3.438 7.952 2.581 -0.6077 1.4207 -1.2656 +32484TIP3 OH252843 8.263 1.641 3.488 0.6282 -0.7479 0.8246 +32484TIP3 H152844 8.318 1.643 3.566 0.0610 1.3803 1.2356 +32484TIP3 H252845 8.229 1.730 3.480 -1.8987 -1.6799 -0.0077 +32485TIP3 OH252846 5.383 7.798 1.845 0.3886 -0.3267 -0.2109 +32485TIP3 H152847 5.414 7.881 1.808 -0.9100 0.9150 1.3528 +32485TIP3 H252848 5.288 7.801 1.835 0.1855 -0.8657 1.3483 +32486TIP3 OH252849 3.058 4.406 2.714 -0.5122 0.2395 -0.1290 +32486TIP3 H152850 3.117 4.413 2.789 -0.3647 0.9183 -0.3044 +32486TIP3 H252851 3.026 4.495 2.699 0.4913 0.3822 -1.6756 +32487TIP3 OH252852 8.102 1.522 21.077 -0.3113 -0.3581 -0.6527 +32487TIP3 H152853 8.036 1.530 21.147 -0.6359 0.6161 -1.0419 +32487TIP3 H252854 8.162 1.454 21.108 -0.9154 -0.5273 0.1938 +32488TIP3 OH252855 7.124 2.219 0.959 0.4063 -0.0381 0.2009 +32488TIP3 H152856 7.075 2.207 0.877 -0.0497 0.2526 0.4317 +32488TIP3 H252857 7.121 2.313 0.975 -0.0201 -0.1626 0.8719 +32489TIP3 OH252858 6.708 3.741 22.425 0.0376 0.8026 0.0517 +32489TIP3 H152859 6.613 3.749 22.422 -0.2378 -1.0798 1.5525 +32489TIP3 H252860 6.737 3.767 22.338 -2.0396 -0.5564 -1.1343 +32490TIP3 OH252861 10.167 4.054 4.233 0.1520 0.2414 0.0865 +32490TIP3 H152862 10.143 4.083 4.146 -2.3546 -0.0828 0.6009 +32490TIP3 H252863 10.123 3.969 4.244 0.9602 -0.0445 1.4294 +32491TIP3 OH252864 10.886 0.467 21.953 -0.5432 -0.6057 0.1422 +32491TIP3 H152865 10.863 0.491 22.043 -1.3518 -1.0923 0.0702 +32491TIP3 H252866 10.811 0.417 21.921 -0.5069 0.0246 -0.9911 +32492TIP3 OH252867 3.348 11.031 3.028 -0.3279 0.2797 0.2643 +32492TIP3 H152868 3.369 11.040 2.936 -2.8595 -1.4952 -0.6084 +32492TIP3 H252869 3.275 11.092 3.042 -0.7750 -0.3445 0.7476 +32493TIP3 OH252870 6.030 0.469 21.701 0.0546 0.0849 -0.5124 +32493TIP3 H152871 5.971 0.517 21.642 0.7213 0.0421 -1.2401 +32493TIP3 H252872 5.973 0.405 21.745 -0.3733 -0.2934 -1.5664 +32494TIP3 OH252873 1.369 6.539 2.375 -0.1324 0.0324 -0.6708 +32494TIP3 H152874 1.305 6.534 2.304 -0.2373 0.3074 -0.5983 +32494TIP3 H252875 1.438 6.597 2.341 0.3985 -0.7658 -0.9936 +32495TIP3 OH252876 3.356 6.968 1.821 0.2780 -0.1749 -0.2487 +32495TIP3 H152877 3.431 7.020 1.852 0.4302 0.2873 -1.3378 +32495TIP3 H252878 3.323 6.925 1.900 -0.4297 2.2845 0.8905 +32496TIP3 OH252879 11.700 10.437 22.290 0.5805 -0.2379 0.5063 +32496TIP3 H152880 11.680 10.463 22.380 0.0646 -0.4756 0.4628 +32496TIP3 H252881 11.636 10.369 22.270 -1.7640 2.3227 -1.2946 +32497TIP3 OH252882 0.553 2.811 1.136 0.1682 0.2353 -0.1493 +32497TIP3 H152883 0.523 2.895 1.099 -0.1823 -0.6560 -2.0386 +32497TIP3 H252884 0.503 2.801 1.217 -0.9497 1.1363 -0.6884 +32498TIP3 OH252885 3.049 3.144 20.333 0.9835 -0.4462 0.0303 +32498TIP3 H152886 2.980 3.128 20.397 0.5546 2.5326 0.4450 +32498TIP3 H252887 3.130 3.146 20.384 1.0037 -0.8371 0.0184 +32499TIP3 OH252888 8.776 7.919 21.658 0.3457 0.1712 -0.1738 +32499TIP3 H152889 8.803 7.830 21.681 -2.5640 -0.0076 3.4680 +32499TIP3 H252890 8.735 7.909 21.572 4.1312 -0.9347 -2.0793 +32500TIP3 OH252891 7.427 4.536 2.903 0.1084 -0.4278 0.6107 +32500TIP3 H152892 7.482 4.463 2.932 0.2469 -1.2565 -1.5702 +32500TIP3 H252893 7.488 4.598 2.864 -0.0753 0.6643 1.9537 +32501TIP3 OH252894 1.700 6.117 20.056 0.2677 -0.0089 0.0788 +32501TIP3 H152895 1.699 6.211 20.039 -0.1269 -0.1418 -0.6918 +32501TIP3 H252896 1.619 6.100 20.103 1.0976 0.2734 1.6651 +32502TIP3 OH252897 4.562 1.559 22.317 0.4884 -0.6800 -0.0752 +32502TIP3 H152898 4.539 1.582 22.407 -0.3895 0.6437 -0.6165 +32502TIP3 H252899 4.630 1.622 22.293 1.0035 -1.2819 -0.2143 +32503TIP3 OH252900 1.884 1.005 19.230 0.4557 0.1671 0.2788 +32503TIP3 H152901 1.810 1.065 19.227 2.2238 2.5860 1.5346 +32503TIP3 H252902 1.932 1.021 19.149 0.8904 0.4343 0.5812 +32504TIP3 OH252903 1.314 3.807 20.364 -0.6029 0.3067 0.7065 +32504TIP3 H152904 1.256 3.731 20.354 1.2321 -0.8949 -2.1082 +32504TIP3 H252905 1.375 3.780 20.433 -1.7654 0.5460 1.8759 +32505TIP3 OH252906 11.117 9.485 0.875 0.2120 0.2743 0.2930 +32505TIP3 H152907 11.058 9.438 0.816 -0.2602 -0.0768 1.0421 +32505TIP3 H252908 11.178 9.530 0.816 -1.2824 1.2948 -0.5315 +32506TIP3 OH252909 4.303 9.725 0.923 -0.3316 0.7393 0.3580 +32506TIP3 H152910 4.311 9.637 0.888 0.2034 1.0259 -0.2633 +32506TIP3 H252911 4.339 9.719 1.012 -0.7781 0.2237 0.5083 +32507TIP3 OH252912 11.625 2.314 1.504 0.2058 -0.5811 -0.1211 +32507TIP3 H152913 11.638 2.329 1.410 -0.4991 0.6724 -0.0396 +32507TIP3 H252914 11.713 2.306 1.540 0.5291 0.2786 -0.6894 +32508TIP3 OH252915 1.075 0.526 2.260 -0.0233 0.1602 -0.4842 +32508TIP3 H152916 1.036 0.464 2.198 1.7325 -1.8504 0.3266 +32508TIP3 H252917 1.098 0.601 2.206 -0.1117 -0.8201 -1.9523 +32509TIP3 OH252918 0.076 7.778 22.536 -0.3872 0.3274 -0.2343 +32509TIP3 H152919 -0.007 7.730 22.540 -1.0841 1.3428 -1.7099 +32509TIP3 H252920 0.050 7.869 22.521 0.9567 0.9642 1.0464 +32510TIP3 OH252921 7.046 4.964 2.801 0.1259 -0.1084 -0.4255 +32510TIP3 H152922 7.094 5.032 2.753 -1.0277 0.6081 -0.6060 +32510TIP3 H252923 7.010 4.908 2.733 0.0052 -0.1558 -0.3208 +32511TIP3 OH252924 1.482 6.693 2.640 -0.1839 0.2270 -0.0392 +32511TIP3 H152925 1.467 6.642 2.561 0.4472 0.0071 -0.0269 +32511TIP3 H252926 1.519 6.776 2.608 1.5470 -0.4447 0.0775 +32512TIP3 OH252927 2.447 7.490 2.257 -0.0148 -0.0790 0.3512 +32512TIP3 H152928 2.440 7.475 2.162 0.6543 0.0637 0.2752 +32512TIP3 H252929 2.369 7.448 2.293 -0.9271 0.9177 -0.3810 +32513TIP3 OH252930 9.282 5.549 22.314 0.3186 -0.2280 0.7450 +32513TIP3 H152931 9.202 5.496 22.304 -1.2753 2.1312 0.3231 +32513TIP3 H252932 9.321 5.549 22.226 -0.4755 0.4545 0.3765 +32514TIP3 OH252933 3.104 1.814 2.272 0.0644 -0.3153 -0.1784 +32514TIP3 H152934 3.187 1.771 2.292 0.2866 0.3319 0.3033 +32514TIP3 H252935 3.121 1.866 2.194 -0.2821 -1.2938 -0.9382 +32515TIP3 OH252936 5.900 4.626 22.109 0.3992 0.2567 0.4890 +32515TIP3 H152937 5.975 4.595 22.058 0.1748 -0.8394 0.7955 +32515TIP3 H252938 5.934 4.700 22.159 1.0467 0.3289 -0.0382 +32516TIP3 OH252939 6.395 10.201 1.464 -0.2631 -0.2860 -0.3216 +32516TIP3 H152940 6.306 10.221 1.432 -0.7655 0.2131 1.2854 +32516TIP3 H252941 6.425 10.284 1.501 -0.2432 -1.1373 1.6552 +32517TIP3 OH252942 9.420 7.504 0.531 -0.3962 0.3740 -0.6073 +32517TIP3 H152943 9.410 7.546 0.617 -2.3056 -0.9243 -0.1340 +32517TIP3 H252944 9.384 7.417 0.543 0.7299 -0.3807 -2.3567 +32518TIP3 OH252945 3.018 1.787 3.442 0.4832 -0.0011 -0.1853 +32518TIP3 H152946 3.044 1.733 3.516 -1.3475 0.6765 1.0347 +32518TIP3 H252947 2.964 1.730 3.389 1.7422 -0.4676 -1.0121 +32519TIP3 OH252948 3.545 4.914 20.748 0.0068 0.0699 0.4906 +32519TIP3 H152949 3.615 4.851 20.770 0.3826 0.2171 -0.2716 +32519TIP3 H252950 3.586 4.976 20.688 0.0687 1.9308 2.3471 +32520TIP3 OH252951 3.340 5.011 1.240 0.2587 -0.1603 -0.0347 +32520TIP3 H152952 3.370 5.060 1.163 0.6014 3.5393 2.2042 +32520TIP3 H252953 3.244 5.017 1.235 0.1289 -2.2227 -1.3852 +32521TIP3 OH252954 2.629 0.372 21.886 -0.6263 -0.2391 -0.1729 +32521TIP3 H152955 2.651 0.298 21.942 0.9695 0.4064 0.1048 +32521TIP3 H252956 2.605 0.332 21.802 -0.0721 -1.0791 0.0558 +32522TIP3 OH252957 9.763 9.088 21.313 -0.3290 -0.0731 -0.1071 +32522TIP3 H152958 9.718 9.170 21.330 -0.4114 0.1507 -1.3368 +32522TIP3 H252959 9.849 9.114 21.280 -0.7641 -0.4420 -1.6175 +32523TIP3 OH252960 10.413 0.117 19.932 0.1129 0.1909 -0.5659 +32523TIP3 H152961 10.326 0.156 19.937 -0.2836 -0.8234 0.7392 +32523TIP3 H252962 10.411 0.062 19.853 -0.4286 0.1444 -0.5177 +32524TIP3 OH252963 8.442 6.990 22.217 -0.5862 -0.2203 0.3252 +32524TIP3 H152964 8.369 6.929 22.219 0.7546 -1.8892 0.7003 +32524TIP3 H252965 8.494 6.969 22.294 0.0522 1.2587 0.3375 +32525TIP3 OH252966 0.722 5.098 22.699 0.1740 0.5573 0.3636 +32525TIP3 H152967 0.635 5.111 22.738 -1.0765 -0.5903 -1.8176 +32525TIP3 H252968 0.778 5.077 22.773 -1.7105 -0.0355 1.7224 +32526TIP3 OH252969 3.289 11.259 3.290 -0.4364 0.6477 0.2563 +32526TIP3 H152970 3.303 11.191 3.356 -1.6398 -0.0732 -0.2015 +32526TIP3 H252971 3.203 11.296 3.310 -1.1674 -0.0897 -1.3072 +32527TIP3 OH252972 10.081 8.655 22.984 0.0817 0.2152 0.7183 +32527TIP3 H152973 10.084 8.750 22.973 -0.8020 0.0682 -1.0623 +32527TIP3 H252974 10.021 8.624 22.916 0.8910 -1.6936 0.8001 +32528TIP3 OH252975 2.115 5.683 10.007 -0.2029 -0.2802 -0.2089 +32528TIP3 H152976 2.079 5.644 10.087 -2.2782 1.9236 0.0630 +32528TIP3 H252977 2.146 5.609 9.956 1.2302 -1.7926 2.5908 +32529TIP3 OH252978 9.731 10.188 4.351 0.1150 -0.2298 0.2605 +32529TIP3 H152979 9.669 10.260 4.338 -2.5261 -2.5131 -1.0082 +32529TIP3 H252980 9.778 10.182 4.268 -0.4106 -0.5650 -0.0220 +32530TIP3 OH252981 1.578 6.976 2.613 0.5712 0.0799 -0.3397 +32530TIP3 H152982 1.547 6.968 2.523 0.8313 0.9004 -0.5109 +32530TIP3 H252983 1.594 7.070 2.624 -1.1614 0.2574 1.1367 +32531TIP3 OH252984 9.998 7.041 2.726 0.2111 0.1150 -0.1613 +32531TIP3 H152985 9.916 7.088 2.742 -0.2835 -0.2792 -1.4445 +32531TIP3 H252986 9.975 6.972 2.664 1.5597 0.1492 -0.7363 +32532TIP3 OH252987 5.568 0.843 22.118 -0.1516 -0.7251 0.7545 +32532TIP3 H152988 5.542 0.761 22.075 0.7998 -0.9883 0.6643 +32532TIP3 H252989 5.645 0.820 22.169 0.1150 0.1128 0.7453 +32533TIP3 OH252990 10.696 5.811 21.890 -0.6586 -0.0568 -0.3383 +32533TIP3 H152991 10.695 5.850 21.803 0.6112 -1.5435 -1.0810 +32533TIP3 H252992 10.605 5.816 21.920 -0.9553 1.2448 -1.3774 +32534TIP3 OH252993 8.328 1.834 0.298 0.1019 0.3394 -0.4705 +32534TIP3 H152994 8.329 1.875 0.384 2.0063 -2.3638 0.9263 +32534TIP3 H252995 8.256 1.772 0.300 0.7989 -0.4937 -0.3750 +32535TIP3 OH252996 6.387 8.121 1.199 0.4169 0.3184 0.3579 +32535TIP3 H152997 6.405 8.139 1.107 -1.3573 0.4851 0.0006 +32535TIP3 H252998 6.311 8.062 1.197 0.2209 0.4995 1.7190 +32536TIP3 OH252999 10.933 8.574 4.202 -0.4054 -0.0333 -0.7033 +32536TIP3 H153000 10.902 8.643 4.142 0.7497 1.1309 -0.0076 +32536TIP3 H253001 10.856 8.551 4.254 -1.2137 -0.4545 -2.0413 +32537TIP3 OH253002 9.666 7.690 23.318 -0.6165 0.3956 0.1416 +32537TIP3 H153003 9.713 7.761 23.361 0.4261 0.2888 -0.7808 +32537TIP3 H253004 9.725 7.615 23.325 0.1264 0.6559 -2.4325 +32538TIP3 OH253005 4.495 1.276 20.907 -0.2268 0.3441 -0.0162 +32538TIP3 H153006 4.409 1.239 20.889 -0.9049 1.4762 0.8470 +32538TIP3 H253007 4.496 1.360 20.861 0.8406 -0.1395 -0.9317 +32539TIP3 OH253008 8.599 0.279 21.246 -0.3904 0.6060 0.1068 +32539TIP3 H153009 8.576 0.309 21.334 0.3497 -1.6387 1.1655 +32539TIP3 H253010 8.541 0.205 21.230 0.6123 -0.0630 -0.5669 +32540TIP3 OH253011 4.462 5.423 23.124 0.2322 0.1736 -0.0848 +32540TIP3 H153012 4.428 5.507 23.156 0.5079 -0.0382 0.7767 +32540TIP3 H253013 4.490 5.442 23.034 -0.6127 0.7563 -0.2452 +32541TIP3 OH253014 1.348 1.857 4.609 -0.1353 -0.1110 0.5558 +32541TIP3 H153015 1.363 1.773 4.565 -0.4145 -0.0896 0.4186 +32541TIP3 H253016 1.431 1.876 4.652 0.7256 0.6677 -1.3114 +32542TIP3 OH253017 0.709 8.013 20.779 -0.0374 0.2638 0.1805 +32542TIP3 H153018 0.646 8.005 20.707 1.0065 -0.5812 -0.6866 +32542TIP3 H253019 0.752 8.097 20.764 1.3856 -0.6539 -1.2673 +32543TIP3 OH253020 2.578 7.841 23.526 -0.0486 -0.0052 0.2326 +32543TIP3 H153021 2.518 7.779 23.566 0.5775 -1.6557 -1.2221 +32543TIP3 H253022 2.553 7.926 23.561 -3.8969 -0.4249 -1.0192 +32544TIP3 OH253023 2.839 8.865 20.050 0.6041 0.0709 0.3430 +32544TIP3 H153024 2.932 8.844 20.035 0.3045 -1.1377 0.0811 +32544TIP3 H253025 2.806 8.889 19.963 0.1176 -1.8485 -0.0442 +32545TIP3 OH253026 4.006 8.347 2.878 -0.3811 0.4357 0.0979 +32545TIP3 H153027 3.999 8.268 2.824 2.2635 -0.0925 0.3694 +32545TIP3 H253028 4.001 8.419 2.815 -2.8299 0.1288 -0.1551 +32546TIP3 OH253029 2.484 6.767 2.690 0.1933 0.0193 -0.0853 +32546TIP3 H153030 2.388 6.760 2.689 0.1277 0.3754 1.4330 +32546TIP3 H253031 2.504 6.835 2.627 -0.7285 1.4663 1.1214 +32547TIP3 OH253032 10.866 7.157 23.145 -0.1757 -0.5301 0.5550 +32547TIP3 H153033 10.948 7.126 23.106 -0.5581 0.0717 -0.7525 +32547TIP3 H253034 10.806 7.083 23.137 -0.6610 0.0158 -1.2788 +32548TIP3 OH253035 4.945 9.924 22.837 -0.0957 -0.2679 0.1765 +32548TIP3 H153036 4.855 9.894 22.830 -0.0053 -0.3598 -0.7641 +32548TIP3 H253037 4.941 10.019 22.822 -0.1466 -0.0966 1.1808 +32549TIP3 OH253038 9.045 5.859 21.447 -0.2109 0.0326 0.8616 +32549TIP3 H153039 8.973 5.836 21.506 0.5196 1.2333 2.2810 +32549TIP3 H253040 9.002 5.872 21.362 -1.1262 -2.9119 0.7548 +32550TIP3 OH253041 7.549 6.879 4.015 -0.0772 0.1105 0.7031 +32550TIP3 H153042 7.459 6.874 4.048 -0.4348 -1.2690 -0.3752 +32550TIP3 H253043 7.540 6.910 3.925 0.2859 -2.0175 -0.1270 +32551TIP3 OH253044 4.038 6.292 0.649 -0.1314 -0.2226 -0.3406 +32551TIP3 H153045 3.981 6.364 0.677 -0.7886 -1.4976 1.8770 +32551TIP3 H253046 3.980 6.234 0.600 -0.1178 -0.2310 -0.3468 +32552TIP3 OH253047 10.467 3.324 23.007 0.1426 -0.4525 0.8163 +32552TIP3 H153048 10.534 3.307 23.074 -0.0877 -2.9649 0.4869 +32552TIP3 H253049 10.485 3.260 22.938 -1.3733 0.1968 -0.2291 +32553TIP3 OH253050 8.339 5.470 19.771 -0.6389 -0.1114 0.2862 +32553TIP3 H153051 8.249 5.450 19.799 -0.5837 -0.6220 0.1119 +32553TIP3 H253052 8.334 5.469 19.675 0.0643 -2.7247 0.1846 +32554TIP3 OH253053 2.009 10.305 22.049 -0.2139 -0.5763 0.4800 +32554TIP3 H153054 2.058 10.384 22.072 -2.7921 1.6532 -0.9493 +32554TIP3 H253055 1.957 10.285 22.127 0.3334 -0.7907 0.7937 +32555TIP3 OH253056 7.015 2.121 0.713 -0.5871 0.0218 0.6622 +32555TIP3 H153057 7.029 2.159 0.626 -0.6189 1.2307 1.1709 +32555TIP3 H253058 7.033 2.027 0.701 -0.8904 0.1204 -0.7071 +32556TIP3 OH253059 1.897 0.671 2.169 0.2712 -0.1254 0.5322 +32556TIP3 H153060 1.936 0.595 2.126 -0.2405 0.5366 -1.1454 +32556TIP3 H253061 1.870 0.638 2.255 0.1046 -1.8257 -0.1358 +32557TIP3 OH253062 2.182 1.738 3.250 -0.1713 0.3186 -0.6113 +32557TIP3 H153063 2.115 1.801 3.222 0.0947 0.3275 -1.2507 +32557TIP3 H253064 2.164 1.660 3.198 1.2693 0.8493 -1.9876 +32558TIP3 OH253065 1.575 0.741 0.656 0.1496 -0.1314 -0.1108 +32558TIP3 H153066 1.641 0.796 0.614 -0.3168 0.1096 -0.5328 +32558TIP3 H253067 1.596 0.745 0.749 1.3108 -0.8214 -0.3243 +32559TIP3 OH253068 3.956 4.465 2.324 -0.0699 0.0051 0.5299 +32559TIP3 H153069 3.880 4.419 2.288 -0.5370 0.3907 0.9932 +32559TIP3 H253070 3.923 4.553 2.344 0.9189 0.7070 -0.7801 +32560TIP3 OH253071 1.462 6.192 19.181 0.1803 -0.6902 -0.2627 +32560TIP3 H153072 1.535 6.167 19.124 -1.1796 0.0486 -2.4448 +32560TIP3 H253073 1.385 6.188 19.125 -0.9734 2.1220 0.9099 +32561TIP3 OH253074 11.472 2.371 20.418 -0.4674 0.8345 0.0137 +32561TIP3 H153075 11.414 2.325 20.357 -0.1119 -0.3919 0.5585 +32561TIP3 H253076 11.486 2.308 20.489 1.5956 1.0521 -0.1461 +32562TIP3 OH253077 4.939 3.780 0.923 -0.4120 0.4107 -0.2101 +32562TIP3 H153078 4.988 3.745 0.998 -0.4088 1.5514 0.3479 +32562TIP3 H253079 4.853 3.802 0.959 -0.5680 0.5242 -0.6528 +32563TIP3 OH253080 9.499 4.971 20.510 0.4993 -0.0731 0.2551 +32563TIP3 H153081 9.591 4.960 20.536 0.7042 1.2637 0.1837 +32563TIP3 H253082 9.450 4.964 20.591 0.8808 1.3473 0.6362 +32564TIP3 OH253083 1.175 7.979 1.409 0.0894 -0.1186 0.7603 +32564TIP3 H153084 1.168 7.936 1.324 -0.2606 1.0849 0.1716 +32564TIP3 H253085 1.247 7.932 1.453 1.2217 0.1507 -0.7302 +32565TIP3 OH253086 0.723 11.061 23.414 0.4382 0.3813 0.3505 +32565TIP3 H153087 0.689 11.052 23.503 -2.3356 1.0693 -0.5077 +32565TIP3 H253088 0.771 11.143 23.415 1.0137 0.0498 1.3622 +32566TIP3 OH253089 5.945 3.942 20.246 0.0945 -0.3789 0.4504 +32566TIP3 H153090 6.010 3.883 20.284 0.2974 -0.6328 -0.2732 +32566TIP3 H253091 5.989 3.982 20.171 -1.3005 -2.4724 -1.6651 +32567TIP3 OH253092 5.836 6.106 21.545 -0.1902 -0.1464 0.0052 +32567TIP3 H153093 5.850 6.091 21.452 0.6371 0.5542 0.0004 +32567TIP3 H253094 5.870 6.195 21.560 -2.1812 0.5857 0.5614 +32568TIP3 OH253095 10.778 11.510 22.500 0.7426 -0.7187 -0.2546 +32568TIP3 H153096 10.715 11.481 22.566 -0.0873 -1.5151 -1.3506 +32568TIP3 H253097 10.831 11.576 22.544 1.0646 -2.1336 1.5888 +32569TIP3 OH253098 6.883 0.923 22.974 0.1896 0.3165 0.2480 +32569TIP3 H153099 6.877 0.840 23.022 -0.9233 0.3648 0.2134 +32569TIP3 H253100 6.909 0.987 23.040 -1.4534 0.4098 0.8424 +32570TIP3 OH253101 11.427 3.559 1.405 -0.1216 -0.7197 0.2249 +32570TIP3 H153102 11.394 3.645 1.378 -0.4958 -1.4295 -1.6926 +32570TIP3 H253103 11.349 3.505 1.416 0.0830 -0.7413 1.8508 +32571TIP3 OH253104 2.491 2.401 22.859 0.0267 -0.3353 -0.0852 +32571TIP3 H153105 2.551 2.327 22.869 -0.5705 -0.5527 2.6048 +32571TIP3 H253106 2.406 2.361 22.842 -0.2475 -0.2797 1.1053 +32572TIP3 OH253107 2.274 7.390 22.752 0.1407 -0.4937 -0.1914 +32572TIP3 H153108 2.325 7.412 22.830 -0.0025 -0.9031 0.0208 +32572TIP3 H253109 2.254 7.297 22.761 1.5685 -0.9813 -1.5435 +32573TIP3 OH253110 0.510 3.737 3.666 0.3115 0.8690 -0.0075 +32573TIP3 H153111 0.530 3.655 3.621 0.9945 1.0444 -0.0423 +32573TIP3 H253112 0.498 3.801 3.596 2.4723 1.3926 0.0233 +32574TIP3 OH253113 5.594 11.342 2.864 -0.4332 0.3368 0.1735 +32574TIP3 H153114 5.554 11.281 2.925 -0.5037 1.2024 1.0243 +32574TIP3 H253115 5.548 11.328 2.781 -0.2713 -0.9156 0.2772 +32575TIP3 OH253116 3.838 9.820 2.040 0.3548 -0.1817 -0.1879 +32575TIP3 H153117 3.906 9.756 2.017 1.5434 0.7630 0.5808 +32575TIP3 H253118 3.877 9.873 2.109 -1.4577 -0.0635 0.7993 +32576TIP3 OH253119 5.669 9.363 0.789 0.5933 0.3375 0.1007 +32576TIP3 H153120 5.665 9.333 0.880 0.6042 -1.0733 -0.3378 +32576TIP3 H253121 5.762 9.381 0.774 0.2672 3.5703 1.2353 +32577TIP3 OH253122 11.241 11.346 21.213 -0.0416 -0.6032 -0.3157 +32577TIP3 H153123 11.203 11.285 21.277 1.4891 1.0507 2.3241 +32577TIP3 H253124 11.206 11.431 21.237 1.1727 0.1839 -1.2354 +32578TIP3 OH253125 5.471 1.406 1.229 -0.0747 -0.1595 -0.3478 +32578TIP3 H153126 5.385 1.448 1.222 0.4376 0.7183 -1.7672 +32578TIP3 H253127 5.451 1.312 1.223 -0.8577 0.0702 -2.0245 +32579TIP3 OH253128 10.318 11.484 0.829 -0.3470 0.5132 0.2750 +32579TIP3 H153129 10.344 11.533 0.907 0.4465 -1.6764 1.4705 +32579TIP3 H253130 10.364 11.400 0.836 -0.8264 -0.0525 -2.1937 +32580TIP3 OH253131 0.974 4.675 22.653 -0.5918 0.4391 -0.1172 +32580TIP3 H153132 0.937 4.693 22.739 -0.4358 -0.6102 0.1896 +32580TIP3 H253133 1.037 4.746 22.639 0.7350 -0.3291 1.4686 +32581TIP3 OH253134 10.889 0.464 22.230 -0.3909 -0.1460 0.3285 +32581TIP3 H153135 10.850 0.478 22.316 1.3914 0.8052 1.0301 +32581TIP3 H253136 10.875 0.371 22.212 -1.2757 -0.2345 1.3791 +32582TIP3 OH253137 9.892 7.619 2.023 -0.1288 0.0406 -0.3837 +32582TIP3 H153138 9.826 7.678 1.986 0.6210 1.5001 0.5159 +32582TIP3 H253139 9.852 7.586 2.104 -0.2692 -0.1084 -0.5142 +32583TIP3 OH253140 5.895 7.433 19.855 0.0972 0.3097 -0.2251 +32583TIP3 H153141 5.942 7.354 19.829 0.8615 0.5473 0.3997 +32583TIP3 H253142 5.963 7.496 19.879 -0.5175 0.5396 1.0520 +32584TIP3 OH253143 1.203 2.203 3.761 0.0663 1.0023 0.1387 +32584TIP3 H153144 1.293 2.174 3.780 0.3570 0.0678 -2.3564 +32584TIP3 H253145 1.153 2.173 3.837 1.5797 0.0789 0.8353 +32585TIP3 OH253146 1.578 1.086 1.027 -0.4528 -0.1845 -0.3233 +32585TIP3 H153147 1.497 1.137 1.027 0.1372 0.7836 -0.2619 +32585TIP3 H253148 1.608 1.089 0.936 1.2929 2.4421 0.2422 +32586TIP3 OH253149 2.918 5.893 3.469 0.6210 -0.3243 0.0110 +32586TIP3 H153150 2.993 5.901 3.410 1.6773 0.2301 1.3686 +32586TIP3 H253151 2.937 5.955 3.540 -2.1880 1.4732 -0.6788 +32587TIP3 OH253152 11.004 5.647 23.261 0.0654 0.1020 -0.0974 +32587TIP3 H153153 10.990 5.552 23.269 2.3389 -0.3199 -0.2024 +32587TIP3 H253154 10.917 5.685 23.266 -0.9989 -2.0523 -0.8793 +32588TIP3 OH253155 0.210 3.052 22.687 0.0147 0.2818 -0.2619 +32588TIP3 H153156 0.285 3.029 22.632 1.6223 -0.1198 1.9145 +32588TIP3 H253157 0.199 2.976 22.744 -0.3893 1.3471 1.1367 +32589TIP3 OH253158 10.803 8.088 4.245 0.0147 0.4964 -0.1910 +32589TIP3 H153159 10.825 8.069 4.336 0.8316 1.6501 -0.1287 +32589TIP3 H253160 10.752 8.012 4.216 2.5168 -1.4827 0.2415 +32590TIP3 OH253161 0.073 0.278 4.221 1.2104 0.7031 -0.2521 +32590TIP3 H153162 0.091 0.186 4.237 -0.1968 0.4269 -0.1125 +32590TIP3 H253163 0.070 0.317 4.309 0.1992 0.5424 -0.2038 +32591TIP3 OH253164 10.721 6.328 3.828 -0.3144 0.4278 -0.2789 +32591TIP3 H153165 10.651 6.372 3.778 0.5418 2.7263 0.4157 +32591TIP3 H253166 10.787 6.305 3.762 -0.2950 1.1810 -0.5272 +32592TIP3 OH253167 2.957 3.641 1.985 0.5310 0.1274 -0.4033 +32592TIP3 H153168 3.035 3.696 1.988 0.1978 0.6174 -0.6905 +32592TIP3 H253169 2.891 3.689 2.033 0.6324 -0.6691 0.5562 +32593TIP3 OH253170 11.172 9.551 22.832 -0.0879 -0.0562 0.1106 +32593TIP3 H153171 11.248 9.507 22.794 1.4178 0.6213 2.1336 +32593TIP3 H253172 11.182 9.538 22.927 -1.7184 1.2808 0.5086 +32594TIP3 OH253173 4.697 4.300 23.228 0.0246 -0.5200 -0.6541 +32594TIP3 H153174 4.664 4.213 23.207 -1.3060 -0.0135 -0.7237 +32594TIP3 H253175 4.634 4.360 23.190 -0.2788 0.4615 1.2665 +32595TIP3 OH253176 7.345 1.672 20.508 -0.0201 0.0178 -1.0065 +32595TIP3 H153177 7.305 1.758 20.520 0.5911 0.1686 0.0042 +32595TIP3 H253178 7.438 1.685 20.529 -0.0212 -1.0124 -0.2917 +32596TIP3 OH253179 5.318 5.717 22.148 -0.2285 -0.1823 -0.5554 +32596TIP3 H153180 5.231 5.678 22.142 -0.2553 0.0791 -3.2949 +32596TIP3 H253181 5.326 5.745 22.239 -2.7567 -0.7527 -0.0839 +32597TIP3 OH253182 8.939 4.950 3.732 -0.8423 0.3532 -0.0843 +32597TIP3 H153183 8.905 4.872 3.688 -2.0977 0.1793 1.1461 +32597TIP3 H253184 8.861 5.002 3.752 -0.2736 0.6396 1.5300 +32598TIP3 OH253185 0.068 8.677 2.156 0.0315 0.0276 -0.2977 +32598TIP3 H153186 0.077 8.653 2.248 -1.5201 3.7583 1.0188 +32598TIP3 H253187 -0.019 8.646 2.131 -0.3296 0.6639 0.1338 +32599TIP3 OH253188 3.491 6.504 20.906 0.1903 0.0409 0.1882 +32599TIP3 H153189 3.574 6.487 20.952 1.0063 -1.3355 -1.6440 +32599TIP3 H253190 3.426 6.458 20.958 1.2428 -2.3287 -0.4368 +32600TIP3 OH253191 3.609 0.777 0.203 -0.6800 0.5098 -0.0329 +32600TIP3 H153192 3.679 0.796 0.266 0.2412 1.8610 -1.4036 +32600TIP3 H253193 3.548 0.851 0.212 -2.2650 -0.8793 1.4819 +32601TIP3 OH253194 10.780 0.240 20.455 0.7164 0.2852 -0.2369 +32601TIP3 H153195 10.687 0.240 20.477 0.7938 -1.7193 0.3364 +32601TIP3 H253196 10.820 0.183 20.521 2.5477 1.9432 0.1665 +32602TIP3 OH253197 0.657 2.985 21.277 0.2439 -0.0729 -0.8455 +32602TIP3 H153198 0.669 3.024 21.190 1.3376 -0.4754 -0.8950 +32602TIP3 H253199 0.572 3.017 21.307 0.6331 1.4814 -1.3224 +32603TIP3 OH253200 6.017 9.788 20.494 -0.5418 -0.0221 -0.2072 +32603TIP3 H153201 6.030 9.838 20.575 3.2755 0.6012 -0.9989 +32603TIP3 H253202 6.064 9.706 20.509 0.5006 0.2256 -1.7939 +32604TIP3 OH253203 9.038 0.555 22.270 0.4170 -0.0268 -0.3178 +32604TIP3 H153204 9.038 0.632 22.326 0.6275 0.8646 -1.4960 +32604TIP3 H253205 9.124 0.556 22.228 0.6858 -1.3049 0.1738 +32605TIP3 OH253206 4.468 4.625 21.354 0.3247 0.6763 0.4705 +32605TIP3 H153207 4.383 4.612 21.312 0.0595 -0.8135 1.3697 +32605TIP3 H253208 4.532 4.603 21.286 -0.0647 -0.2852 0.3925 +32606TIP3 OH253209 7.537 7.014 22.879 0.0566 0.1431 -0.1228 +32606TIP3 H153210 7.449 7.051 22.878 -0.0963 -0.0666 -3.0019 +32606TIP3 H253211 7.525 6.920 22.869 0.5891 -0.3129 2.7044 +32607TIP3 OH253212 1.030 4.088 0.601 0.1998 0.5775 -0.3063 +32607TIP3 H153213 1.081 4.049 0.530 1.4934 1.2168 0.2392 +32607TIP3 H253214 0.939 4.072 0.576 0.6318 0.2140 -1.7798 +32608TIP3 OH253215 6.246 1.337 0.639 0.2139 -0.5186 0.1905 +32608TIP3 H153216 6.334 1.302 0.634 0.3618 -0.0873 -0.4222 +32608TIP3 H253217 6.226 1.341 0.732 0.4416 -1.5813 0.2921 +32609TIP3 OH253218 10.023 7.551 20.401 -0.3355 0.1525 0.0018 +32609TIP3 H153219 10.064 7.465 20.412 0.0553 0.1703 -1.1921 +32609TIP3 H253220 10.014 7.585 20.490 3.2093 0.5879 0.3338 +32610TIP3 OH253221 5.200 10.574 21.759 0.8547 -0.0626 -0.5636 +32610TIP3 H153222 5.108 10.559 21.784 1.1659 1.7940 2.0498 +32610TIP3 H253223 5.195 10.633 21.684 -0.1202 1.7105 0.8364 +32611TIP3 OH253224 4.745 9.113 0.041 -0.0345 -0.3832 0.4955 +32611TIP3 H153225 4.767 9.130 0.133 -0.7653 -2.1383 1.0348 +32611TIP3 H253226 4.653 9.087 0.043 -0.7767 1.8266 -1.0574 +32612TIP3 OH253227 7.823 2.258 23.099 -0.6041 0.8466 -0.0423 +32612TIP3 H153228 7.844 2.349 23.079 -0.2606 0.8344 0.2524 +32612TIP3 H253229 7.898 2.226 23.151 -0.7453 0.4154 -0.0959 +32613TIP3 OH253230 5.428 5.819 0.872 -0.8286 0.8742 -0.7073 +32613TIP3 H153231 5.521 5.833 0.852 0.0385 -0.6422 1.8041 +32613TIP3 H253232 5.404 5.896 0.924 -0.2339 0.2096 0.6288 +32614TIP3 OH253233 7.300 9.652 0.728 -0.5199 0.1773 -0.7347 +32614TIP3 H153234 7.283 9.699 0.647 1.5979 -1.1456 -2.0357 +32614TIP3 H253235 7.261 9.565 0.714 0.6537 -0.3606 -0.7333 +32615TIP3 OH253236 10.560 2.920 0.569 0.1112 0.3747 -0.5258 +32615TIP3 H153237 10.514 2.910 0.652 -1.1863 0.0359 -1.2411 +32615TIP3 H253238 10.489 2.929 0.504 0.9665 -2.3786 -1.9945 +32616TIP3 OH253239 1.265 5.757 2.387 -0.2116 -0.1226 -0.2924 +32616TIP3 H153240 1.330 5.754 2.317 -2.0871 -1.4689 -2.0862 +32616TIP3 H253241 1.197 5.817 2.354 -0.7586 -0.1653 0.7248 +32617TIP3 OH253242 1.587 8.041 22.583 0.0621 0.0309 0.7190 +32617TIP3 H153243 1.495 8.047 22.559 0.1258 -1.1891 0.0621 +32617TIP3 H253244 1.629 8.003 22.506 0.6994 -1.6676 1.8393 +32618TIP3 OH253245 11.257 1.793 3.845 -0.0062 0.7692 0.1016 +32618TIP3 H153246 11.220 1.815 3.931 -0.7136 -0.6571 0.1762 +32618TIP3 H253247 11.215 1.855 3.785 -1.3047 0.2483 0.4353 +32619TIP3 OH253248 5.870 3.103 20.439 0.4062 0.2044 -0.1487 +32619TIP3 H153249 5.858 3.012 20.412 -1.2256 -0.0187 1.1233 +32619TIP3 H253250 5.809 3.153 20.384 0.5713 0.3966 -0.1593 +32620TIP3 OH253251 6.231 9.621 3.129 0.0737 -0.4784 0.0920 +32620TIP3 H153252 6.181 9.697 3.160 0.2006 -0.6752 0.7792 +32620TIP3 H253253 6.292 9.601 3.200 -0.4872 -1.7040 0.2473 +32621TIP3 OH253254 1.293 5.400 0.319 0.5054 0.2883 0.0484 +32621TIP3 H153255 1.241 5.348 0.380 0.7845 -1.7729 -1.3724 +32621TIP3 H253256 1.381 5.401 0.356 0.2892 0.5682 0.5615 +32622TIP3 OH253257 1.148 3.882 19.675 0.3203 -0.0805 -0.4018 +32622TIP3 H153258 1.111 3.817 19.616 1.5989 -0.2614 -1.0361 +32622TIP3 H253259 1.088 3.883 19.750 -0.2178 -1.3172 -0.7891 +32623TIP3 OH253260 10.720 0.446 19.791 -0.7591 0.2256 -0.4468 +32623TIP3 H153261 10.722 0.386 19.717 4.6696 1.5389 -1.8106 +32623TIP3 H253262 10.740 0.532 19.753 1.8953 1.0340 2.3353 +32624TIP3 OH253263 8.789 9.061 3.516 -0.7781 1.0389 0.4072 +32624TIP3 H153264 8.882 9.063 3.492 -0.2232 -1.0742 2.0507 +32624TIP3 H253265 8.789 9.082 3.610 -1.6627 -1.3056 0.9848 +32625TIP3 OH253266 7.645 10.622 20.537 -0.2929 0.0295 -0.7525 +32625TIP3 H153267 7.578 10.580 20.591 1.1206 0.1309 1.1803 +32625TIP3 H253268 7.651 10.567 20.459 -3.0408 0.4011 -1.3032 +32626TIP3 OH253269 4.099 8.451 1.993 -0.6338 0.2457 -0.3164 +32626TIP3 H153270 4.163 8.381 2.004 -1.6575 -0.8988 -1.4479 +32626TIP3 H253271 4.018 8.407 1.967 -1.6526 1.7383 0.1777 +32627TIP3 OH253272 3.705 7.815 3.162 -0.1437 -0.1584 -0.5677 +32627TIP3 H153273 3.683 7.908 3.173 -1.6730 -0.2345 -2.3724 +32627TIP3 H253274 3.744 7.809 3.075 2.1392 -0.9193 0.4330 +32628TIP3 OH253275 10.861 0.053 0.395 0.2802 0.6471 0.1543 +32628TIP3 H153276 10.903 0.027 0.478 -2.3826 -1.3134 1.0139 +32628TIP3 H253277 10.785 0.104 0.422 -0.8870 -0.4028 -1.0286 +32629TIP3 OH253278 4.483 2.826 22.489 0.3087 0.1312 0.7155 +32629TIP3 H153279 4.491 2.921 22.483 -3.6490 0.5224 -1.5019 +32629TIP3 H253280 4.571 2.796 22.513 2.3931 4.0956 -1.0674 +32630TIP3 OH253281 2.758 11.102 2.280 -0.1038 0.1917 -0.1973 +32630TIP3 H153282 2.739 11.195 2.295 -1.3507 0.0429 -0.6882 +32630TIP3 H253283 2.732 11.087 2.189 1.7850 -0.2426 -0.7075 +32631TIP3 OH253284 8.384 6.713 22.451 0.1401 -0.2958 -0.1712 +32631TIP3 H153285 8.297 6.724 22.412 0.2617 0.4109 -0.2602 +32631TIP3 H253286 8.367 6.669 22.535 -0.2409 -0.6777 -0.4429 +32632TIP3 OH253287 3.342 10.622 23.442 -0.1736 0.5999 0.0705 +32632TIP3 H153288 3.437 10.612 23.433 -0.3413 -1.3617 0.1038 +32632TIP3 H253289 3.312 10.538 23.476 -2.1061 0.6489 -1.3407 +32633TIP3 OH253290 4.760 1.252 0.313 -0.0722 0.3071 0.3258 +32633TIP3 H153291 4.780 1.218 0.226 -0.9036 0.5156 0.0395 +32633TIP3 H253292 4.728 1.341 0.297 -1.2188 -0.0147 0.7334 +32634TIP3 OH253293 10.935 9.052 23.138 0.5953 -0.1710 -0.0299 +32634TIP3 H153294 10.927 9.119 23.206 0.0194 0.2224 -0.4739 +32634TIP3 H253295 10.919 9.099 23.056 -1.3393 -1.1152 -0.2435 +32635TIP3 OH253296 4.969 0.060 1.245 0.2202 0.1252 -0.4197 +32635TIP3 H153297 4.917 0.114 1.305 -1.2802 0.0458 -1.5842 +32635TIP3 H253298 5.013 0.124 1.189 -1.9500 0.2633 -2.1286 +32636TIP3 OH253299 4.875 7.486 4.061 -0.1649 -0.3969 -0.3997 +32636TIP3 H153300 4.788 7.525 4.051 -0.4638 -1.3100 -1.4896 +32636TIP3 H253301 4.874 7.409 4.004 1.6559 0.0506 -1.1005 +32637TIP3 OH253302 5.196 0.073 2.137 0.1475 -0.2997 0.2971 +32637TIP3 H153303 5.118 0.117 2.171 0.0745 -0.0803 -0.1444 +32637TIP3 H253304 5.213 0.003 2.200 -0.2327 -0.1663 0.5557 +32638TIP3 OH253305 4.780 6.613 2.234 0.5525 0.3563 0.0585 +32638TIP3 H153306 4.743 6.672 2.168 1.3198 0.0328 -0.6972 +32638TIP3 H253307 4.769 6.659 2.317 -2.4966 -0.1683 0.0784 +32639TIP3 OH253308 4.000 1.612 2.034 -0.0170 -0.5857 0.1871 +32639TIP3 H153309 4.071 1.665 1.996 -0.2265 -1.2023 -1.0938 +32639TIP3 H253310 4.046 1.550 2.091 0.5179 -1.2254 -0.9192 +32640TIP3 OH253311 7.747 4.103 21.300 -0.0615 -0.0003 0.0747 +32640TIP3 H153312 7.717 4.047 21.371 1.9559 0.7143 1.5710 +32640TIP3 H253313 7.842 4.100 21.305 0.1410 0.6947 -2.1434 +32641TIP3 OH253314 4.114 2.587 19.974 -0.4020 0.0160 0.0039 +32641TIP3 H153315 4.037 2.577 20.030 -0.4621 -0.3969 -0.1502 +32641TIP3 H253316 4.164 2.658 20.014 -0.1627 -0.6408 0.9094 +32642TIP3 OH253317 11.711 0.966 2.703 -0.1330 -0.5342 -0.1662 +32642TIP3 H153318 11.626 1.004 2.728 0.9653 3.2615 -1.4742 +32642TIP3 H253319 11.688 0.886 2.655 -2.8718 -0.3346 0.6364 +32643TIP3 OH253320 11.306 4.336 21.392 0.2287 0.0804 0.2152 +32643TIP3 H153321 11.349 4.369 21.313 -0.2812 0.0530 -0.0796 +32643TIP3 H253322 11.220 4.306 21.362 0.2052 -0.3483 0.7043 +32644TIP3 OH253323 6.555 0.174 0.763 0.0900 -0.2249 0.9762 +32644TIP3 H153324 6.542 0.177 0.668 1.5364 1.5869 0.7635 +32644TIP3 H253325 6.647 0.197 0.775 0.3889 -2.0984 2.7705 +32645TIP3 OH253326 1.932 1.347 20.362 -0.2636 0.2661 0.0465 +32645TIP3 H153327 1.908 1.374 20.450 -1.5833 1.8329 -0.7573 +32645TIP3 H253328 2.015 1.391 20.344 -0.7593 1.1768 -0.0383 +32646TIP3 OH253329 6.814 11.124 0.220 0.1014 0.1300 0.0669 +32646TIP3 H153330 6.756 11.172 0.160 0.0546 0.9936 0.7777 +32646TIP3 H253331 6.884 11.186 0.240 2.1272 -1.3775 -1.9035 +32647TIP3 OH253332 4.095 8.188 21.725 0.4921 0.3837 -0.2935 +32647TIP3 H153333 4.160 8.146 21.781 0.5049 1.0412 0.1925 +32647TIP3 H253334 4.059 8.258 21.778 -0.9042 -0.2108 -0.4260 +32648TIP3 OH253335 1.110 2.765 22.870 0.6523 -0.5620 -0.0937 +32648TIP3 H153336 1.121 2.753 22.776 0.8053 1.9417 -0.4624 +32648TIP3 H253337 1.074 2.854 22.879 -0.4387 -1.1501 2.1525 +32649TIP3 OH253338 7.968 9.634 1.044 -0.1909 0.1767 0.1828 +32649TIP3 H153339 8.011 9.694 1.104 -0.7966 0.9870 -0.1789 +32649TIP3 H253340 7.887 9.609 1.089 0.1731 -0.5848 0.4418 +32650TIP3 OH253341 7.731 11.499 3.711 0.1654 -0.1324 0.3485 +32650TIP3 H153342 7.798 11.512 3.779 1.4289 -1.6843 -0.5352 +32650TIP3 H253343 7.753 11.563 3.644 -0.1825 0.3953 0.7297 +32651TIP3 OH253344 6.249 3.900 20.827 -0.6843 0.1359 0.8073 +32651TIP3 H153345 6.165 3.911 20.782 -0.3830 0.2362 0.2635 +32651TIP3 H253346 6.310 3.873 20.758 -0.4072 -0.5562 1.3133 +32652TIP3 OH253347 10.703 2.620 2.485 -0.6092 0.5515 0.6180 +32652TIP3 H153348 10.639 2.675 2.439 0.5543 -0.3875 -2.3848 +32652TIP3 H253349 10.727 2.553 2.421 0.2326 -1.7170 3.1162 +32653TIP3 OH253350 3.530 2.720 1.957 -0.8096 -0.6307 -0.0924 +32653TIP3 H153351 3.459 2.736 2.020 -1.4133 -0.8637 -0.6999 +32653TIP3 H253352 3.544 2.626 1.960 2.5344 -0.2440 3.2567 +32654TIP3 OH253353 0.918 0.985 3.423 0.1204 0.0563 0.3217 +32654TIP3 H153354 0.900 0.977 3.329 -0.4766 1.6549 0.2768 +32654TIP3 H253355 1.001 0.938 3.435 -1.6848 -3.6484 -0.2458 +32655TIP3 OH253356 9.480 7.403 23.185 -0.3513 -0.1536 0.1592 +32655TIP3 H153357 9.438 7.375 23.266 0.5433 0.6716 0.9278 +32655TIP3 H253358 9.442 7.489 23.166 -0.9293 -0.5626 -0.5843 +32656TIP3 OH253359 0.548 0.043 21.147 0.1970 0.1718 -0.0221 +32656TIP3 H153360 0.484 -0.027 21.133 0.2867 -0.2983 1.6804 +32656TIP3 H253361 0.495 0.118 21.177 0.3439 0.0496 0.5540 +32657TIP3 OH253362 6.366 6.241 3.557 -0.6014 -0.0746 -0.4338 +32657TIP3 H153363 6.437 6.303 3.577 -1.1592 1.2359 -2.2445 +32657TIP3 H253364 6.393 6.160 3.600 0.0472 1.4407 2.2443 +32658TIP3 OH253365 1.233 0.067 20.879 -0.5319 -0.1544 -0.0846 +32658TIP3 H153366 1.195 0.123 20.811 -1.8976 0.8810 1.4398 +32658TIP3 H253367 1.290 0.126 20.929 1.8747 -1.3069 -1.2987 +32659TIP3 OH253368 5.256 0.752 23.408 -0.2914 0.3328 -0.9259 +32659TIP3 H153369 5.321 0.796 23.463 -0.3892 1.7587 -1.8771 +32659TIP3 H253370 5.293 0.665 23.392 1.8924 1.4145 -2.2162 +32660TIP3 OH253371 10.434 2.092 0.505 -0.1247 0.3955 -0.1217 +32660TIP3 H153372 10.344 2.065 0.486 -0.1718 -0.5521 1.2804 +32660TIP3 H253373 10.424 2.167 0.565 0.0242 0.8212 -0.6253 +32661TIP3 OH253374 6.704 9.466 23.203 -0.0379 0.9976 0.1587 +32661TIP3 H153375 6.703 9.524 23.127 0.6551 0.7023 -0.0840 +32661TIP3 H253376 6.664 9.385 23.172 0.2360 0.8807 0.1011 +32662TIP3 OH253377 11.136 5.322 2.148 -0.3493 -0.0362 -0.3320 +32662TIP3 H153378 11.057 5.365 2.180 1.0275 3.1154 -0.8365 +32662TIP3 H253379 11.105 5.240 2.110 -2.9135 -0.5173 2.4382 +32663TIP3 OH253380 9.804 7.432 23.348 0.2987 0.1544 -0.1080 +32663TIP3 H153381 9.845 7.482 23.419 -0.6121 0.1516 0.4292 +32663TIP3 H253382 9.749 7.367 23.393 -1.6192 1.2454 -0.7993 +32664TIP3 OH253383 9.993 7.783 22.331 0.6164 0.4824 0.4158 +32664TIP3 H153384 10.073 7.807 22.378 1.9531 -0.6307 -1.1897 +32664TIP3 H253385 10.001 7.828 22.246 0.7967 -1.5953 -0.7286 +32665TIP3 OH253386 1.302 3.910 1.925 -0.7734 0.3443 -0.3278 +32665TIP3 H153387 1.213 3.886 1.900 -0.7709 1.2314 -1.2468 +32665TIP3 H253388 1.302 4.006 1.924 -0.0284 0.3650 0.4766 +32666TIP3 OH253389 9.154 10.252 22.820 0.0237 0.0868 0.1198 +32666TIP3 H153390 9.187 10.219 22.736 0.9327 0.4145 0.3371 +32666TIP3 H253391 9.228 10.246 22.880 -0.3776 0.6186 0.6910 +32667TIP3 OH253392 1.766 1.925 19.959 0.2839 -0.1188 0.5512 +32667TIP3 H153393 1.825 1.850 19.966 -0.2120 -0.6732 -0.8213 +32667TIP3 H253394 1.824 2.000 19.943 0.7986 -0.1395 2.1848 +32668TIP3 OH253395 4.030 8.175 2.241 0.1296 0.1347 0.2516 +32668TIP3 H153396 3.984 8.183 2.157 0.4244 -0.6012 0.0119 +32668TIP3 H253397 4.122 8.186 2.218 0.3061 -1.0292 0.3121 +32669TIP3 OH253398 8.812 9.260 21.238 -0.2417 -0.2812 0.3120 +32669TIP3 H153399 8.843 9.170 21.225 -1.1074 -0.3481 -1.4506 +32669TIP3 H253400 8.872 9.296 21.304 3.0972 -0.6748 -2.2275 +32670TIP3 OH253401 4.716 5.940 20.989 0.2083 0.0792 0.5981 +32670TIP3 H153402 4.788 5.888 21.026 -0.3551 -0.5729 0.7909 +32670TIP3 H253403 4.637 5.894 21.016 -0.2358 -0.8599 -2.0066 +32671TIP3 OH253404 1.376 4.533 19.943 0.0239 0.4501 0.3133 +32671TIP3 H153405 1.294 4.497 19.908 -0.4779 -0.7842 2.5797 +32671TIP3 H253406 1.360 4.543 20.037 2.3843 0.3900 0.7942 +32672TIP3 OH253407 7.163 1.434 2.737 0.5362 -0.2986 0.1743 +32672TIP3 H153408 7.160 1.518 2.783 3.6819 0.4600 -0.7511 +32672TIP3 H253409 7.159 1.458 2.644 1.7318 -1.1251 -0.1014 +32673TIP3 OH253410 1.411 2.839 2.679 -0.2608 0.3591 0.4707 +32673TIP3 H153411 1.486 2.869 2.629 0.2288 -1.4324 0.0531 +32673TIP3 H253412 1.340 2.898 2.654 0.8037 1.5980 0.2884 +32674TIP3 OH253413 8.643 10.671 3.988 -0.2104 -0.5731 -0.2204 +32674TIP3 H153414 8.732 10.647 3.961 -0.5534 -1.2026 -0.8077 +32674TIP3 H253415 8.630 10.625 4.071 0.0398 -0.3958 -0.0798 +32675TIP3 OH253416 7.411 4.039 23.240 0.2362 -0.2322 0.1377 +32675TIP3 H153417 7.449 4.046 23.153 -0.6106 0.5294 -0.1904 +32675TIP3 H253418 7.359 3.958 23.237 1.8231 -1.3292 0.6227 +32676TIP3 OH253419 8.563 6.622 2.216 -0.3607 -0.3602 -0.4724 +32676TIP3 H153420 8.653 6.650 2.200 -0.0674 -1.4227 -0.7652 +32676TIP3 H253421 8.533 6.677 2.288 0.3679 0.3093 -0.6663 +32677TIP3 OH253422 6.133 3.177 22.106 0.3415 -0.2133 -0.2244 +32677TIP3 H153423 6.103 3.119 22.036 1.1337 -2.8827 1.4989 +32677TIP3 H253424 6.086 3.146 22.183 2.9314 -0.5368 1.3380 +32678TIP3 OH253425 4.133 5.324 20.786 0.3749 0.0256 -0.8699 +32678TIP3 H153426 4.081 5.391 20.743 -0.8607 -1.3758 -1.6832 +32678TIP3 H253427 4.169 5.272 20.714 1.0826 -0.3467 -0.2638 +32679TIP3 OH253428 1.957 0.589 21.906 -0.0895 -0.2886 0.2594 +32679TIP3 H153429 2.005 0.547 21.834 -1.2081 -1.4875 0.1678 +32679TIP3 H253430 1.993 0.549 21.985 -0.6462 -0.9014 0.2111 +32680TIP3 OH253431 6.262 4.731 20.536 0.2498 -0.7002 -0.4273 +32680TIP3 H153432 6.176 4.766 20.559 0.5651 0.4771 -0.9643 +32680TIP3 H253433 6.317 4.808 20.522 1.2551 -1.4266 -0.6345 +32681TIP3 OH253434 4.793 7.291 1.334 0.1204 0.2671 -0.2695 +32681TIP3 H153435 4.701 7.313 1.344 -0.3756 -1.1423 -1.5180 +32681TIP3 H253436 4.814 7.238 1.411 -0.2313 0.2029 -0.2177 +32682TIP3 OH253437 3.114 5.330 2.260 0.3579 0.0524 -0.0091 +32682TIP3 H153438 3.160 5.349 2.178 -0.1778 -2.1444 -0.8916 +32682TIP3 H253439 3.022 5.318 2.233 0.3034 -1.4549 0.7653 +32683TIP3 OH253440 7.090 4.499 5.278 -0.1149 -0.1351 0.4769 +32683TIP3 H153441 7.182 4.519 5.261 0.2474 -3.2045 -2.0200 +32683TIP3 H253442 7.044 4.531 5.200 -1.1666 1.0504 1.5432 +32684TIP3 OH253443 8.810 0.290 1.760 -0.0777 0.8510 0.2590 +32684TIP3 H153444 8.780 0.252 1.843 -3.1431 1.1404 -0.5903 +32684TIP3 H253445 8.804 0.385 1.774 -1.2876 0.9066 -0.4298 +32685TIP3 OH253446 7.600 8.024 0.739 0.2535 -0.2564 -0.0577 +32685TIP3 H153447 7.663 8.093 0.716 -0.1131 0.2029 0.3050 +32685TIP3 H253448 7.516 8.057 0.709 0.2174 -1.0112 -0.8250 +32686TIP3 OH253449 5.322 5.310 20.478 -0.3142 -0.1003 0.6389 +32686TIP3 H153450 5.264 5.322 20.403 -0.8874 0.3088 1.1349 +32686TIP3 H253451 5.401 5.359 20.456 -0.6520 0.3811 0.4824 +32687TIP3 OH253452 6.309 8.485 0.213 0.7306 0.3332 0.6989 +32687TIP3 H153453 6.322 8.579 0.208 0.9807 0.3015 0.7632 +32687TIP3 H253454 6.397 8.448 0.205 0.5701 0.0806 0.0727 +32688TIP3 OH253455 0.690 5.563 2.020 0.5361 -0.2263 0.4651 +32688TIP3 H153456 0.759 5.561 1.954 -0.5365 -0.2189 -0.6920 +32688TIP3 H253457 0.731 5.528 2.099 1.8634 -0.1771 -0.1822 +32689TIP3 OH253458 4.870 5.234 2.566 -0.0528 0.4352 -0.5908 +32689TIP3 H153459 4.874 5.163 2.631 -0.0690 -0.0021 -1.0609 +32689TIP3 H253460 4.818 5.302 2.609 -0.2495 0.0604 -0.2201 +32690TIP3 OH253461 5.929 2.979 2.180 -0.3850 0.3810 0.0404 +32690TIP3 H153462 5.867 3.016 2.243 0.4028 -0.9376 1.6708 +32690TIP3 H253463 6.014 3.011 2.209 -0.1737 1.5138 -1.6995 +32691TIP3 OH253464 1.667 10.734 2.993 -0.0711 0.2048 -0.0419 +32691TIP3 H153465 1.608 10.685 2.935 -1.7366 0.1101 1.6473 +32691TIP3 H253466 1.623 10.818 3.006 0.9796 0.7667 -0.0251 +32692TIP3 OH253467 11.583 8.275 19.751 -0.1368 -0.1177 -0.0002 +32692TIP3 H153468 11.582 8.300 19.658 -0.1544 0.2732 0.1029 +32692TIP3 H253469 11.602 8.357 19.797 -0.0973 -0.3187 0.3392 +32693TIP3 OH253470 6.717 4.843 21.795 -0.7309 -0.6133 -0.8298 +32693TIP3 H153471 6.755 4.877 21.715 -1.0830 0.4276 -0.5690 +32693TIP3 H253472 6.790 4.802 21.841 0.0672 1.2010 -0.4165 +32694TIP3 OH253473 9.632 5.073 22.464 0.2740 0.1136 0.1061 +32694TIP3 H153474 9.628 5.165 22.491 3.3296 0.0649 1.0320 +32694TIP3 H253475 9.579 5.027 22.529 -0.1631 1.0516 0.4389 +32695TIP3 OH253476 8.281 1.386 23.189 -0.8693 0.0581 -0.0249 +32695TIP3 H153477 8.261 1.460 23.247 0.4161 -0.5525 1.2687 +32695TIP3 H253478 8.346 1.335 23.237 -0.5434 -1.0648 -1.5758 +32696TIP3 OH253479 5.449 0.837 2.454 -0.2765 0.3334 0.2104 +32696TIP3 H153480 5.479 0.877 2.536 0.3376 1.2962 -0.4600 +32696TIP3 H253481 5.489 0.890 2.386 0.4641 -1.3835 -0.7402 +32697TIP3 OH253482 0.441 1.724 21.391 0.0484 -0.1645 0.0909 +32697TIP3 H153483 0.525 1.722 21.438 -0.6084 -0.8841 1.2800 +32697TIP3 H253484 0.404 1.637 21.405 -0.4230 -0.2212 -1.3518 +32698TIP3 OH253485 10.073 0.865 22.477 0.0133 -0.5609 0.4213 +32698TIP3 H153486 10.057 0.890 22.568 0.9168 -0.1438 0.4783 +32698TIP3 H253487 10.165 0.840 22.475 0.4337 0.9107 -0.6851 +32699TIP3 OH253488 4.161 9.221 22.517 -0.0539 -0.1514 -0.0559 +32699TIP3 H153489 4.221 9.213 22.443 -1.7698 1.0192 -1.6614 +32699TIP3 H253490 4.218 9.243 22.592 1.7908 -2.0030 -0.8269 +32700TIP3 OH253491 5.238 3.774 20.986 -0.4474 -0.0153 -0.0050 +32700TIP3 H153492 5.211 3.865 20.977 -0.1724 -0.1380 -3.1386 +32700TIP3 H253493 5.332 3.778 21.001 -0.6481 0.2130 1.2774 +32701TIP3 OH253494 7.984 7.388 22.633 0.0021 -0.5232 -0.8382 +32701TIP3 H153495 7.905 7.359 22.679 0.8970 0.7254 1.6883 +32701TIP3 H253496 8.056 7.349 22.683 1.0452 -0.4170 -2.1930 +32702TIP3 OH253497 0.341 1.408 20.386 -0.2199 0.3540 0.5040 +32702TIP3 H153498 0.280 1.482 20.389 -2.4953 -1.4246 2.3772 +32702TIP3 H253499 0.404 1.426 20.455 -0.6548 0.6351 0.8321 +32703TIP3 OH253500 9.838 2.869 19.665 -0.0353 0.0590 -0.4208 +32703TIP3 H153501 9.878 2.795 19.618 1.1390 0.1502 0.4005 +32703TIP3 H253502 9.745 2.861 19.647 0.3484 0.0022 -2.6458 +32704TIP3 OH253503 1.205 2.938 0.070 0.3733 -0.0106 0.2636 +32704TIP3 H153504 1.150 2.949 -0.007 -0.2486 1.2022 0.8456 +32704TIP3 H253505 1.279 2.885 0.040 -0.0749 0.0688 -1.0427 +32705TIP3 OH253506 10.442 10.510 2.305 -0.2161 0.1765 0.3329 +32705TIP3 H153507 10.409 10.509 2.215 -0.3510 0.7691 0.3698 +32705TIP3 H253508 10.373 10.555 2.354 0.0775 0.2829 0.6452 +32706TIP3 OH253509 11.466 5.990 3.223 0.1464 -0.5437 -0.1390 +32706TIP3 H153510 11.372 5.979 3.240 -0.0055 -1.8920 -1.5814 +32706TIP3 H253511 11.472 6.003 3.128 1.2448 2.2756 0.2326 +32707TIP3 OH253512 5.869 0.266 1.174 0.5122 0.5195 0.2698 +32707TIP3 H153513 5.852 0.293 1.264 1.1890 1.7912 0.0364 +32707TIP3 H253514 5.824 0.331 1.120 2.4076 1.4158 -0.3077 +32708TIP3 OH253515 2.171 0.348 0.159 -0.0195 -0.0257 0.4686 +32708TIP3 H153516 2.206 0.352 0.071 -0.0409 -0.1435 0.4540 +32708TIP3 H253517 2.191 0.259 0.189 -2.0587 -0.7942 -0.2792 +32709TIP3 OH253518 4.930 7.829 21.120 0.6028 -0.4903 -0.1617 +32709TIP3 H153519 4.921 7.808 21.027 -1.2049 -1.0592 0.1002 +32709TIP3 H253520 4.948 7.923 21.122 -0.2571 -0.2875 -1.0767 +32710TIP3 OH253521 10.979 11.620 21.893 -0.2977 -0.1258 -0.0014 +32710TIP3 H153522 10.970 11.568 21.973 0.2408 -0.4201 -0.1293 +32710TIP3 H253523 11.032 11.696 21.919 1.1351 -0.9465 -0.3862 +32711TIP3 OH253524 6.857 7.501 -0.018 0.6619 0.3928 -0.0225 +32711TIP3 H153525 6.885 7.413 0.007 1.2845 0.0463 -1.7763 +32711TIP3 H253526 6.863 7.553 0.062 -2.1337 -1.6838 1.6812 +32712TIP3 OH253527 7.931 5.182 3.175 -0.6040 -0.5852 -0.2935 +32712TIP3 H153528 8.010 5.207 3.223 -0.8036 2.0297 -1.1836 +32712TIP3 H253529 7.961 5.118 3.111 0.4201 -1.0259 0.5910 +32713TIP3 OH253530 9.392 0.824 22.254 -0.6302 -0.0948 -0.5771 +32713TIP3 H153531 9.313 0.849 22.208 -0.7477 -1.1180 -0.9489 +32713TIP3 H253532 9.446 0.903 22.256 -0.7664 0.0498 -2.1800 +32714TIP3 OH253533 0.937 9.604 21.744 -0.2124 0.0355 -0.1344 +32714TIP3 H153534 0.957 9.650 21.825 0.3761 -1.3488 0.5255 +32714TIP3 H253535 0.844 9.622 21.729 -0.4488 -0.0730 1.0988 +32715TIP3 OH253536 6.045 10.655 0.007 0.9043 0.0814 -0.3796 +32715TIP3 H153537 6.064 10.627 0.097 1.0018 0.7699 -0.1827 +32715TIP3 H253538 6.094 10.593 -0.048 -1.0189 -1.8449 -0.0566 +32716TIP3 OH253539 10.252 9.984 22.441 -0.1675 0.4415 0.3649 +32716TIP3 H153540 10.183 9.969 22.505 -0.7868 0.0429 -0.3734 +32716TIP3 H253541 10.210 10.035 22.372 0.2559 0.1338 -0.1287 +32717TIP3 OH253542 11.644 11.245 21.387 -0.1789 0.0150 -0.3026 +32717TIP3 H153543 11.734 11.228 21.416 -0.8767 -2.0540 0.8690 +32717TIP3 H253544 11.602 11.287 21.462 -0.6213 -0.6143 -0.1834 +32718TIP3 OH253545 8.891 3.211 0.843 -0.0735 -0.0687 0.7210 +32718TIP3 H153546 8.965 3.162 0.879 0.8319 0.2325 -0.6320 +32718TIP3 H253547 8.838 3.145 0.799 1.8985 0.1821 -2.3627 +32719TIP3 OH253548 4.530 5.716 3.848 -0.7971 -0.3403 0.0242 +32719TIP3 H153549 4.541 5.645 3.912 0.8118 0.8444 1.1660 +32719TIP3 H253550 4.618 5.728 3.811 -1.4510 -0.1599 -1.5166 +32720TIP3 OH253551 6.321 3.481 20.024 0.3184 0.2565 0.1819 +32720TIP3 H153552 6.246 3.435 19.986 -0.5052 1.0831 0.7497 +32720TIP3 H253553 6.398 3.434 19.991 -0.4552 -0.8328 -0.1313 +32721TIP3 OH253554 11.382 11.673 22.321 -0.3944 0.6721 0.1057 +32721TIP3 H153555 11.362 11.607 22.254 0.1812 1.8260 -1.2633 +32721TIP3 H253556 11.419 11.623 22.394 -0.6304 -0.5857 -0.6132 +32722TIP3 OH253557 10.368 10.287 0.835 0.0654 -0.3405 -0.6468 +32722TIP3 H153558 10.375 10.193 0.849 -2.4596 -0.1451 3.1714 +32722TIP3 H253559 10.409 10.326 0.912 -0.3564 1.6625 -1.3764 +32723TIP3 OH253560 2.994 1.375 20.775 0.1312 -0.2318 -0.1857 +32723TIP3 H153561 2.981 1.432 20.851 0.0383 -0.4768 -0.0184 +32723TIP3 H253562 3.008 1.436 20.702 2.0962 0.0010 0.3426 +32724TIP3 OH253563 2.973 11.566 1.867 -0.5981 -0.8396 -0.0710 +32724TIP3 H153564 2.983 11.604 1.954 1.5551 0.6717 -0.9103 +32724TIP3 H253565 3.003 11.476 1.876 -1.3861 -1.0175 0.9486 +32725TIP3 OH253566 9.744 10.353 22.027 0.5305 -0.5953 0.1307 +32725TIP3 H153567 9.657 10.329 22.059 0.6752 -0.2231 0.8055 +32725TIP3 H253568 9.780 10.410 22.095 0.3025 1.3450 -1.2843 +32726TIP3 OH253569 9.592 9.934 22.428 -0.2981 0.1698 0.4497 +32726TIP3 H153570 9.622 9.950 22.518 -0.5473 -1.3383 0.8303 +32726TIP3 H253571 9.515 9.878 22.438 -0.7907 0.6023 -0.6972 +32727TIP3 OH253572 11.466 10.109 2.972 0.1126 0.3361 0.2675 +32727TIP3 H153573 11.544 10.151 2.936 0.8113 -0.9970 0.1467 +32727TIP3 H253574 11.406 10.103 2.898 1.4754 -2.2389 -0.7800 +32728TIP3 OH253575 0.668 0.672 1.105 0.2296 0.2141 0.3755 +32728TIP3 H153576 0.576 0.658 1.129 -0.4931 2.8529 -0.5532 +32728TIP3 H253577 0.700 0.585 1.083 -1.7614 -0.9245 1.6111 +32729TIP3 OH253578 10.903 8.513 2.869 0.3533 -0.1591 0.2651 +32729TIP3 H153579 10.952 8.475 2.796 1.3504 0.6983 0.4544 +32729TIP3 H253580 10.873 8.438 2.919 0.2994 -0.7425 -0.6103 +32730TIP3 OH253581 3.911 11.092 4.023 0.5303 -0.0319 -0.1929 +32730TIP3 H153582 3.911 11.170 3.969 -1.0884 -0.2213 -0.5358 +32730TIP3 H253583 3.991 11.098 4.075 0.5639 1.7212 -0.3859 +32731TIP3 OH253584 4.581 9.682 21.471 0.2531 0.2954 0.0395 +32731TIP3 H153585 4.592 9.756 21.412 -0.5855 -0.2778 -0.8769 +32731TIP3 H253586 4.563 9.608 21.413 2.7048 -1.0104 0.8086 +32732TIP3 OH253587 11.256 10.150 3.904 0.2564 -0.2160 -0.2450 +32732TIP3 H153588 11.308 10.079 3.866 0.4060 -0.7073 0.8400 +32732TIP3 H253589 11.316 10.192 3.967 -0.4886 -0.4757 0.6618 +32733TIP3 OH253590 6.086 3.823 20.613 -0.4351 -0.3033 -0.4707 +32733TIP3 H153591 6.064 3.732 20.631 -0.4998 -0.9364 -3.2621 +32733TIP3 H253592 6.102 3.825 20.518 -1.2955 2.7479 -0.6591 +32734TIP3 OH253593 5.155 6.868 23.214 0.7453 -0.4208 0.1207 +32734TIP3 H153594 5.233 6.825 23.179 0.2799 -1.5736 0.4276 +32734TIP3 H253595 5.170 6.875 23.308 0.4145 -0.8382 0.2117 +32735TIP3 OH253596 0.183 8.188 21.040 0.7058 0.0594 -0.5491 +32735TIP3 H153597 0.128 8.265 21.029 -0.3030 -0.8753 -2.6136 +32735TIP3 H253598 0.272 8.220 21.026 0.4978 1.1715 0.5511 +32736TIP3 OH253599 10.618 1.210 20.254 -0.4029 -0.0425 -0.1292 +32736TIP3 H153600 10.600 1.118 20.270 -1.5856 0.2249 0.1714 +32736TIP3 H253601 10.665 1.211 20.171 -1.6477 -0.8266 -0.8821 +32737TIP3 OH253602 8.029 9.508 1.417 0.2017 0.5281 -0.1892 +32737TIP3 H153603 8.063 9.441 1.358 -0.2755 1.2914 -1.3646 +32737TIP3 H253604 8.104 9.565 1.435 0.4772 -0.0147 0.3792 +32738TIP3 OH253605 -0.009 10.064 1.458 -0.0874 -0.4058 -0.2858 +32738TIP3 H153606 0.029 10.146 1.488 2.4069 -1.7318 0.3989 +32738TIP3 H253607 0.020 9.999 1.522 -1.1286 -2.0162 -1.3743 +32739TIP3 OH253608 5.946 5.879 21.882 -0.4074 -0.2445 0.6586 +32739TIP3 H153609 5.910 5.791 21.893 -1.4934 0.3126 1.9126 +32739TIP3 H253610 5.869 5.935 21.872 0.2977 0.4561 -1.2934 +32740TIP3 OH253611 9.619 0.636 22.332 0.6888 -0.3813 -0.5813 +32740TIP3 H153612 9.621 0.629 22.237 -0.3629 -1.6303 -0.5362 +32740TIP3 H253613 9.545 0.695 22.350 1.9678 1.3019 -0.5542 +32741TIP3 OH253614 0.212 7.670 21.327 -0.2622 -0.0897 0.0572 +32741TIP3 H153615 0.267 7.747 21.313 0.2336 -0.6966 -1.5245 +32741TIP3 H253616 0.131 7.705 21.365 -0.9283 1.5506 -2.6103 +32742TIP3 OH253617 2.818 8.203 23.118 0.0796 0.5349 -0.4952 +32742TIP3 H153618 2.775 8.150 23.186 -2.4348 -0.1085 -2.4492 +32742TIP3 H253619 2.893 8.242 23.163 -1.1812 -0.2047 2.5181 +32743TIP3 OH253620 9.909 0.780 3.590 0.2341 0.2996 0.5666 +32743TIP3 H153621 9.862 0.863 3.591 0.4505 0.4807 -1.3504 +32743TIP3 H253622 9.855 0.722 3.536 1.6940 0.2434 -0.9228 +32744TIP3 OH253623 10.840 7.192 1.281 -0.1968 -0.0931 0.0346 +32744TIP3 H153624 10.863 7.281 1.254 -0.2972 0.4801 1.7094 +32744TIP3 H253625 10.899 7.136 1.231 -0.5820 0.8519 -1.5486 +32745TIP3 OH253626 4.947 10.433 23.424 0.3300 0.0261 0.1732 +32745TIP3 H153627 4.995 10.352 23.409 -0.8270 -0.6607 0.0659 +32745TIP3 H253628 4.997 10.500 23.377 0.3365 -0.9469 -1.2789 +32746TIP3 OH253629 10.614 9.438 21.354 -0.1987 0.4081 -0.0924 +32746TIP3 H153630 10.558 9.499 21.306 0.4403 1.2587 0.2261 +32746TIP3 H253631 10.698 9.484 21.364 0.9218 -1.2517 -1.4646 +32747TIP3 OH253632 11.687 1.694 19.283 0.1613 -0.1143 0.2613 +32747TIP3 H153633 11.735 1.758 19.230 0.9195 0.3775 1.5094 +32747TIP3 H253634 11.630 1.748 19.338 -0.9950 -0.6449 -0.3838 +32748TIP3 OH253635 4.175 11.593 22.468 -0.2660 -0.2335 0.4273 +32748TIP3 H153636 4.151 11.685 22.481 0.0238 -0.2413 1.0640 +32748TIP3 H253637 4.127 11.566 22.389 -1.2962 0.1246 0.9168 +32749TIP3 OH253638 6.596 5.011 22.311 -0.1481 0.5371 0.4091 +32749TIP3 H153639 6.610 4.971 22.397 -1.5858 -0.7427 0.0917 +32749TIP3 H253640 6.508 4.983 22.285 -0.0985 1.6366 -1.0919 +32750TIP3 OH253641 9.228 5.212 0.786 -0.5269 -0.6075 -0.3189 +32750TIP3 H153642 9.199 5.293 0.828 2.7822 -0.3639 1.9288 +32750TIP3 H253643 9.171 5.144 0.822 -0.6458 0.2206 1.1410 +32751TIP3 OH253644 5.057 9.541 0.458 -0.2393 0.2889 -0.0062 +32751TIP3 H153645 5.144 9.514 0.429 -0.3329 0.6786 -0.6882 +32751TIP3 H253646 5.072 9.582 0.543 0.3361 0.8730 -0.3773 +32752TIP3 OH253647 8.539 9.181 21.834 -0.0141 0.7170 -0.0354 +32752TIP3 H153648 8.547 9.089 21.858 -2.9870 0.4352 0.2691 +32752TIP3 H253649 8.563 9.185 21.742 -1.3183 -0.6997 -0.4744 +32753TIP3 OH253650 1.790 7.528 0.145 0.0385 -0.2624 0.0475 +32753TIP3 H153651 1.714 7.562 0.096 0.0054 1.0280 0.9269 +32753TIP3 H253652 1.830 7.606 0.183 1.3539 -1.0137 0.2579 +32754TIP3 OH253653 7.967 5.602 0.447 -0.1634 0.4427 -0.6537 +32754TIP3 H153654 7.886 5.575 0.490 -0.3559 0.2177 -1.1480 +32754TIP3 H253655 8.037 5.564 0.500 -0.3868 0.3819 -0.4016 +32755TIP3 OH253656 6.132 10.582 1.218 1.1368 -0.8396 -0.0829 +32755TIP3 H153657 6.152 10.611 1.129 -1.4060 0.0120 -0.4602 +32755TIP3 H253658 6.215 10.593 1.266 2.1128 0.3508 -1.9154 +32756TIP3 OH253659 10.996 5.023 22.370 0.6012 -0.7305 0.3113 +32756TIP3 H153660 10.994 5.118 22.359 0.6769 -0.6018 1.2871 +32756TIP3 H253661 10.977 4.988 22.283 -3.4750 0.1664 0.6538 +32757TIP3 OH253662 8.279 0.308 21.723 -0.0126 -0.8171 -0.1441 +32757TIP3 H153663 8.238 0.384 21.765 -1.7817 -0.5660 -2.1747 +32757TIP3 H253664 8.291 0.246 21.795 -0.2585 0.6509 1.2378 +32758TIP3 OH253665 10.961 3.021 3.411 0.1938 -0.4951 -0.4355 +32758TIP3 H153666 10.887 2.968 3.382 0.3112 1.1488 -4.4808 +32758TIP3 H253667 11.037 2.982 3.367 1.0068 0.2772 0.2471 +32759TIP3 OH253668 10.122 4.226 1.477 -0.3276 -0.4804 -0.1534 +32759TIP3 H153669 10.049 4.274 1.516 0.2957 -0.1599 0.6275 +32759TIP3 H253670 10.145 4.277 1.399 -0.1302 0.0968 0.2801 +32760TIP3 OH253671 9.792 8.850 3.045 -0.4741 0.3211 -0.0621 +32760TIP3 H153672 9.722 8.898 3.089 -1.3433 -0.0163 -1.0264 +32760TIP3 H253673 9.841 8.917 2.998 -0.1689 0.5530 0.5748 +32761TIP3 OH253674 8.380 0.818 1.550 0.1043 0.4925 0.1593 +32761TIP3 H153675 8.382 0.725 1.529 0.0158 0.3079 0.9169 +32761TIP3 H253676 8.300 0.850 1.509 -1.5293 -0.4374 2.4053 +32762TIP3 OH253677 0.190 7.505 19.330 -0.1713 -0.5825 0.0765 +32762TIP3 H153678 0.222 7.418 19.304 0.8613 -0.7045 1.6246 +32762TIP3 H253679 0.200 7.507 19.425 -1.5502 0.7131 0.2231 +32763TIP3 OH253680 6.194 6.534 2.310 0.0918 -0.6119 0.1731 +32763TIP3 H153681 6.189 6.468 2.241 -0.5894 0.0688 -0.4422 +32763TIP3 H253682 6.132 6.505 2.376 -0.1689 -0.6163 -0.0726 +32764TIP3 OH253683 3.835 7.694 4.034 -0.1195 -0.6856 -0.0083 +32764TIP3 H153684 3.918 7.739 4.049 -0.3640 0.3478 -1.4612 +32764TIP3 H253685 3.824 7.637 4.110 1.9679 -0.9471 0.1578 +32765TIP3 OH253686 8.741 2.552 22.762 0.2553 0.1176 0.5009 +32765TIP3 H153687 8.725 2.487 22.694 -0.5153 0.8411 -0.0393 +32765TIP3 H253688 8.830 2.534 22.794 1.0128 0.3405 -1.3620 +32766TIP3 OH253689 8.150 8.367 23.288 0.7170 -0.2005 -0.3716 +32766TIP3 H153690 8.066 8.385 23.245 -0.1001 0.2507 1.3491 +32766TIP3 H253691 8.211 8.427 23.245 -0.4217 1.4267 0.1495 +32767TIP3 OH253692 3.718 2.123 23.432 -0.4853 0.1467 -0.0522 +32767TIP3 H153693 3.622 2.117 23.431 -0.5036 0.4166 -1.1430 +32767TIP3 H253694 3.742 2.109 23.523 -1.6252 0.9211 0.3889 +32768TIP3 OH253695 8.290 6.353 3.537 0.5002 0.0033 0.0490 +32768TIP3 H153696 8.200 6.333 3.565 1.2703 -3.2209 0.5040 +32768TIP3 H253697 8.342 6.345 3.617 1.7561 -2.4287 -0.9386 +32769TIP3 OH253698 3.289 3.215 23.485 -0.1327 0.0216 -0.2093 +32769TIP3 H153699 3.258 3.125 23.480 0.0269 -0.1020 0.7071 +32769TIP3 H253700 3.232 3.256 23.551 0.6544 0.2095 0.3680 +32770TIP3 OH253701 2.687 7.393 0.124 -0.7090 0.1649 -0.4374 +32770TIP3 H153702 2.750 7.443 0.175 -0.6214 -0.8031 0.4270 +32770TIP3 H253703 2.677 7.443 0.043 -1.8598 2.4409 1.0159 +32771TIP3 OH253704 3.068 2.673 21.894 -0.4322 0.1980 0.3807 +32771TIP3 H153705 3.026 2.587 21.901 -1.3945 0.5435 -0.7809 +32771TIP3 H253706 3.040 2.707 21.809 1.2464 0.9823 0.0874 +32772TIP3 OH253707 4.349 5.761 21.736 0.4375 0.2156 0.0774 +32772TIP3 H153708 4.371 5.711 21.814 -2.2587 -0.4663 0.5267 +32772TIP3 H253709 4.328 5.696 21.670 1.1886 0.7854 -0.7429 +32773TIP3 OH253710 8.133 5.084 23.418 0.3596 -0.0301 0.1927 +32773TIP3 H153711 8.131 5.036 23.335 0.9235 -1.5719 1.0460 +32773TIP3 H253712 8.062 5.148 23.410 -1.2311 -1.7947 -0.5069 +32774TIP3 OH253713 5.631 11.644 3.255 -0.0869 0.2736 -0.5925 +32774TIP3 H153714 5.633 11.644 3.160 0.2333 -0.2227 -0.5934 +32774TIP3 H253715 5.631 11.551 3.279 0.0236 0.3934 -0.1087 +32775TIP3 OH253716 9.124 5.328 0.250 -0.1146 0.4765 -0.0156 +32775TIP3 H153717 9.105 5.259 0.186 -1.5389 2.1686 -1.5701 +32775TIP3 H253718 9.201 5.297 0.297 1.3045 -0.7169 -2.8516 +32776TIP3 OH253719 9.426 9.756 21.855 0.5079 0.3548 0.4110 +32776TIP3 H153720 9.416 9.749 21.950 1.0366 0.7661 0.5039 +32776TIP3 H253721 9.518 9.733 21.839 -0.2436 -2.5010 -0.3050 +32777TIP3 OH253722 7.829 3.891 22.115 -0.1491 -0.2192 0.3998 +32777TIP3 H153723 7.865 3.892 22.204 1.3454 -0.6695 -0.1650 +32777TIP3 H253724 7.815 3.983 22.094 -1.2838 -0.1536 1.3845 +32778TIP3 OH253725 4.680 7.492 22.842 0.5376 -0.2238 -0.3281 +32778TIP3 H153726 4.611 7.557 22.858 -0.9286 -1.1314 -2.4387 +32778TIP3 H253727 4.761 7.535 22.872 -0.6586 1.7195 0.3057 +32779TIP3 OH253728 1.565 5.536 21.535 -0.2157 0.4871 0.0076 +32779TIP3 H153729 1.545 5.474 21.465 -0.1787 -0.8700 1.1303 +32779TIP3 H253730 1.652 5.570 21.513 -0.4062 0.4330 -0.8385 +32780TIP3 OH253731 1.973 2.174 23.164 -0.4375 -0.2291 -0.0872 +32780TIP3 H153732 1.972 2.160 23.070 2.9992 1.3004 -0.5164 +32780TIP3 H253733 1.988 2.088 23.201 -0.6054 -0.6734 -1.0262 +32781TIP3 OH253734 8.574 9.849 20.220 0.9105 -0.1838 -0.2512 +32781TIP3 H153735 8.562 9.763 20.260 0.7166 0.2609 0.6610 +32781TIP3 H253736 8.565 9.833 20.126 -2.2780 -0.6627 0.0456 +32782TIP3 OH253737 9.576 2.882 1.442 -0.0883 0.4465 -0.2151 +32782TIP3 H153738 9.574 2.897 1.536 -0.6887 1.8786 -0.4407 +32782TIP3 H253739 9.585 2.969 1.403 -0.4494 -0.0618 -1.4946 +32783TIP3 OH253740 5.957 1.330 1.478 0.0396 0.0839 0.0344 +32783TIP3 H153741 5.911 1.322 1.395 0.0102 -3.3834 0.2335 +32783TIP3 H253742 6.049 1.337 1.453 0.0552 -1.1863 -0.3371 +32784TIP3 OH253743 7.341 1.223 23.155 -0.4999 -0.1711 0.5994 +32784TIP3 H153744 7.359 1.182 23.240 1.1069 0.0478 0.3882 +32784TIP3 H253745 7.250 1.199 23.136 -0.1087 -2.3770 1.2029 +32785TIP3 OH253746 0.110 1.995 2.466 0.1263 -0.3789 0.6071 +32785TIP3 H153747 0.181 2.020 2.407 0.4668 -1.7242 0.4081 +32785TIP3 H253748 0.144 2.015 2.553 0.4689 -0.3468 0.4692 +32786TIP3 OH253749 2.057 9.436 1.004 0.4331 -0.0710 -0.1093 +32786TIP3 H153750 2.088 9.519 0.968 0.5192 -0.2808 -0.5188 +32786TIP3 H253751 2.058 9.375 0.930 0.9387 -0.5944 0.3143 +32787TIP3 OH253752 2.374 11.652 1.822 0.7425 0.3633 0.3482 +32787TIP3 H153753 2.413 11.612 1.744 1.5708 -1.2043 1.4983 +32787TIP3 H253754 2.291 11.687 1.791 1.2860 0.2701 -1.3526 +32788TIP3 OH253755 3.345 9.528 21.109 -0.3413 -0.0533 0.3626 +32788TIP3 H153756 3.330 9.614 21.146 0.8915 1.0016 -1.4045 +32788TIP3 H253757 3.340 9.541 21.014 0.8433 -1.7051 0.0152 +32789TIP3 OH253758 5.494 4.561 2.930 -0.3092 -0.8712 0.0301 +32789TIP3 H153759 5.436 4.634 2.953 1.1681 1.1648 -2.1995 +32789TIP3 H253760 5.435 4.491 2.902 -1.8205 1.0026 -1.8490 +32790TIP3 OH253761 1.483 10.256 23.019 -0.3029 -0.0683 -0.1216 +32790TIP3 H153762 1.495 10.203 22.940 -0.2542 -2.6163 1.4597 +32790TIP3 H253763 1.388 10.274 23.022 -0.3423 -0.1841 -0.6062 +32791TIP3 OH253764 0.623 3.950 20.500 -0.0957 -0.1631 0.0014 +32791TIP3 H153765 0.594 3.976 20.587 1.4801 -2.5203 1.3409 +32791TIP3 H253766 0.699 4.005 20.483 1.1334 -1.3994 1.2857 +32792TIP3 OH253767 11.142 8.041 21.946 -0.2603 -0.0887 -0.5850 +32792TIP3 H153768 11.112 7.973 21.886 -2.0340 0.5183 -0.4499 +32792TIP3 H253769 11.132 8.002 22.033 -0.9722 0.2267 -0.5229 +32793TIP3 OH253770 6.823 3.915 1.782 -0.0593 0.4628 -0.0989 +32793TIP3 H153771 6.789 3.977 1.847 0.1728 1.1235 -0.5977 +32793TIP3 H253772 6.916 3.908 1.803 -0.1003 0.2232 0.0025 +32794TIP3 OH253773 4.241 2.252 2.852 -0.2265 -0.2369 -0.9352 +32794TIP3 H153774 4.164 2.281 2.802 -1.0441 0.6207 0.7143 +32794TIP3 H253775 4.221 2.162 2.877 -0.9606 0.1388 -0.0988 +32795TIP3 OH253776 6.658 0.170 1.264 -0.0684 -0.6025 -0.1869 +32795TIP3 H153777 6.692 0.089 1.226 1.2438 -0.0821 -0.1965 +32795TIP3 H253778 6.563 0.163 1.255 0.0524 -1.8815 -0.6959 +32796TIP3 OH253779 0.910 8.810 22.081 0.3342 0.7012 -0.3112 +32796TIP3 H153780 0.988 8.865 22.090 -0.4749 1.9043 -0.3523 +32796TIP3 H253781 0.869 8.813 22.167 -0.4440 1.3111 -0.6961 +32797TIP3 OH253782 7.674 3.621 20.361 -0.4428 -0.8693 -0.4702 +32797TIP3 H153783 7.716 3.680 20.424 -1.5622 0.6491 -1.0770 +32797TIP3 H253784 7.746 3.575 20.318 0.5632 0.8635 -0.7204 +32798TIP3 OH253785 10.454 0.959 2.157 0.4415 0.6375 -0.2273 +32798TIP3 H153786 10.453 0.875 2.111 0.5058 -0.0726 1.0189 +32798TIP3 H253787 10.362 0.978 2.175 0.5143 -0.3406 1.4714 +32799TIP3 OH253788 10.353 8.248 2.552 -0.2498 0.0366 -0.1829 +32799TIP3 H153789 10.399 8.198 2.485 1.1944 1.5558 -0.4078 +32799TIP3 H253790 10.312 8.320 2.504 0.0903 0.6671 0.4470 +32800TIP3 OH253791 0.658 7.125 22.818 0.7013 0.0654 0.2593 +32800TIP3 H153792 0.749 7.149 22.831 0.4093 0.5217 1.6633 +32800TIP3 H253793 0.644 7.050 22.876 -0.5009 1.7770 2.3673 +32801TIP3 OH253794 3.537 11.167 1.419 -0.0255 -0.5331 -0.6143 +32801TIP3 H153795 3.599 11.108 1.377 1.0527 0.7282 -0.8619 +32801TIP3 H253796 3.488 11.206 1.347 -0.2613 -0.6077 -0.4973 +32802TIP3 OH253797 0.822 0.015 22.688 -0.3685 0.5389 0.0210 +32802TIP3 H153798 0.733 0.024 22.656 -0.2248 1.3242 -0.1728 +32802TIP3 H253799 0.847 0.103 22.716 -0.1256 0.0729 1.3359 +32803TIP3 OH253800 4.992 9.385 19.617 0.6587 -0.0720 0.4496 +32803TIP3 H153801 4.977 9.476 19.646 -0.7243 -0.2604 0.3997 +32803TIP3 H253802 5.059 9.393 19.549 -0.8329 1.1853 -0.9748 +32804TIP3 OH253803 10.431 11.279 1.026 -0.6462 0.4052 -0.1141 +32804TIP3 H153804 10.513 11.233 1.043 0.0743 2.1424 1.3931 +32804TIP3 H253805 10.374 11.213 0.986 0.9961 -1.2057 0.0949 +32805TIP3 OH253806 10.273 1.903 2.955 -0.3416 0.6086 0.5281 +32805TIP3 H153807 10.301 1.841 3.021 1.1376 -1.0096 -1.4714 +32805TIP3 H253808 10.350 1.916 2.899 -1.5183 1.8079 -0.9291 +32806TIP3 OH253809 9.490 1.072 1.509 -0.1840 0.2704 -0.1211 +32806TIP3 H153810 9.418 1.049 1.567 -1.1235 0.6387 -1.0997 +32806TIP3 H253811 9.502 1.166 1.522 -0.1871 0.2955 -0.2993 +32807TIP3 OH253812 2.146 7.149 22.775 0.6354 0.5025 -0.0051 +32807TIP3 H153813 2.125 7.138 22.868 1.1678 -0.0006 0.0646 +32807TIP3 H253814 2.125 7.065 22.735 3.3592 -0.4217 0.2616 +32808TIP3 OH253815 1.363 3.094 2.460 -0.7308 -0.0939 0.2793 +32808TIP3 H153816 1.278 3.139 2.455 -0.5268 0.4517 1.5501 +32808TIP3 H253817 1.414 3.145 2.523 -0.3198 -1.8077 1.3992 +32809TIP3 OH253818 11.587 6.212 0.398 -0.2171 0.0651 -0.5617 +32809TIP3 H153819 11.521 6.180 0.336 0.7534 -1.4422 -0.8659 +32809TIP3 H253820 11.552 6.190 0.484 -1.1709 1.3838 -0.5846 +32810TIP3 OH253821 10.981 6.986 23.446 -0.1474 0.5588 0.3059 +32810TIP3 H153822 10.956 7.049 23.514 -0.3848 1.5655 -0.6886 +32810TIP3 H253823 10.900 6.939 23.425 0.1519 -0.5539 1.4789 +32811TIP3 OH253824 2.670 3.953 20.623 -0.6769 0.4850 -0.4178 +32811TIP3 H153825 2.711 3.869 20.643 -0.4892 0.3607 -1.2572 +32811TIP3 H253826 2.582 3.930 20.594 -0.0343 0.3863 -2.4417 +32812TIP3 OH253827 1.735 2.270 2.129 0.0628 -0.3776 0.5643 +32812TIP3 H153828 1.726 2.252 2.036 -0.7656 -0.3025 0.6218 +32812TIP3 H253829 1.748 2.184 2.169 -2.6994 -0.8256 0.7061 +32813TIP3 OH253830 0.796 8.359 3.862 -0.2809 0.1814 -0.1485 +32813TIP3 H153831 0.865 8.423 3.844 -1.1892 0.6558 -2.2587 +32813TIP3 H253832 0.824 8.315 3.942 1.5611 1.5737 0.0344 +32814TIP3 OH253833 1.583 11.014 0.793 -0.8662 -0.6178 -0.4036 +32814TIP3 H153834 1.499 10.974 0.815 -1.4924 0.2630 -1.1038 +32814TIP3 H253835 1.592 11.000 0.699 -1.0248 0.6936 -0.6337 +32815TIP3 OH253836 1.568 5.792 2.463 -0.0142 0.1240 0.4201 +32815TIP3 H153837 1.662 5.796 2.446 -0.2245 2.1597 -0.5607 +32815TIP3 H253838 1.528 5.820 2.381 -1.3447 2.4578 1.7591 +32816TIP3 OH253839 5.840 0.367 22.925 1.0454 -0.0939 -0.6385 +32816TIP3 H153840 5.747 0.357 22.941 0.4730 1.7889 -2.2531 +32816TIP3 H253841 5.869 0.432 22.989 1.2412 -0.5953 -0.2116 +32817TIP3 OH253842 6.821 8.553 1.265 -0.4699 0.1517 0.3135 +32817TIP3 H153843 6.843 8.461 1.279 -1.1129 -0.2304 -1.0290 +32817TIP3 H253844 6.889 8.602 1.311 0.1598 -0.9928 0.6200 +32818TIP3 OH253845 6.489 8.963 2.545 -0.2602 0.8448 -0.2009 +32818TIP3 H153846 6.485 8.965 2.450 0.2734 0.8111 -0.2268 +32818TIP3 H253847 6.537 8.883 2.566 -1.4201 0.2151 0.1399 +32819TIP3 OH253848 3.222 10.495 1.402 -0.1719 -0.4198 -0.0588 +32819TIP3 H153849 3.136 10.499 1.359 -0.4587 -0.5381 0.4965 +32819TIP3 H253850 3.285 10.502 1.330 -0.6463 0.0308 -0.4355 +32820TIP3 OH253851 4.865 4.514 2.995 -0.5904 -0.4560 0.9134 +32820TIP3 H153852 4.809 4.591 3.008 0.5222 0.6943 -0.6824 +32820TIP3 H253853 4.895 4.521 2.905 0.8499 -1.9130 1.2248 +32821TIP3 OH253854 8.897 5.345 20.722 0.0409 -0.0072 0.5814 +32821TIP3 H153855 8.898 5.413 20.789 -0.3404 0.0914 0.4871 +32821TIP3 H253856 8.836 5.377 20.656 0.7400 0.0982 -0.0227 +32822TIP3 OH253857 3.287 2.284 21.607 0.2554 -0.2143 0.3845 +32822TIP3 H153858 3.270 2.376 21.628 -2.0232 -0.3700 -0.4427 +32822TIP3 H253859 3.364 2.261 21.659 0.6017 2.0217 0.9596 +32823TIP3 OH253860 0.009 7.743 1.775 0.1890 0.3267 0.3835 +32823TIP3 H153861 -0.006 7.812 1.712 0.9758 0.1257 -0.0267 +32823TIP3 H253862 0.013 7.663 1.723 0.4732 0.1133 0.7277 +32824TIP3 OH253863 7.698 1.088 20.687 -0.3659 -0.1713 -0.1566 +32824TIP3 H153864 7.670 1.075 20.777 0.1681 1.3818 0.2614 +32824TIP3 H253865 7.630 1.143 20.648 -0.3287 -0.4017 -0.5558 +32825TIP3 OH253866 2.979 4.864 20.449 0.3620 0.7456 0.1020 +32825TIP3 H153867 2.978 4.813 20.530 2.3129 1.2307 0.4828 +32825TIP3 H253868 2.897 4.840 20.405 -0.0734 -0.6079 1.5353 +32826TIP3 OH253869 3.687 3.483 21.948 -0.3807 -0.5050 0.5066 +32826TIP3 H153870 3.691 3.465 21.854 0.3926 -0.0528 0.4363 +32826TIP3 H253871 3.631 3.415 21.984 -1.1548 -0.3406 -0.3660 +32827TIP3 OH253872 9.490 7.877 2.578 0.3588 -0.2765 0.0099 +32827TIP3 H153873 9.565 7.819 2.565 -0.6950 -1.7390 0.0992 +32827TIP3 H253874 9.522 7.964 2.558 1.6634 -1.0640 -1.5050 +32828TIP3 OH253875 10.180 3.588 3.839 0.2934 0.0289 0.0917 +32828TIP3 H153876 10.116 3.643 3.886 -1.4599 -1.2593 -0.6519 +32828TIP3 H253877 10.190 3.511 3.895 1.5916 0.4098 0.4166 +32829TIP3 OH253878 5.718 6.333 21.936 0.0184 -0.1127 -0.2689 +32829TIP3 H153879 5.747 6.406 21.881 -1.2839 1.4883 1.0677 +32829TIP3 H253880 5.770 6.342 22.016 -0.7862 -0.0803 0.2601 +32830TIP3 OH253881 10.966 10.409 21.360 -0.0146 0.6593 -0.1493 +32830TIP3 H153882 10.882 10.430 21.321 -0.0128 -1.5097 -1.4693 +32830TIP3 H253883 10.946 10.395 21.453 -0.7117 2.0654 -0.0574 +32831TIP3 OH253884 2.798 6.356 3.879 0.0036 -0.2808 0.0304 +32831TIP3 H153885 2.710 6.388 3.900 0.0177 0.1620 -0.5491 +32831TIP3 H253886 2.851 6.379 3.955 -0.1173 0.5494 -0.1286 +32832TIP3 OH253887 3.072 8.592 3.599 0.0644 0.7768 0.0078 +32832TIP3 H153888 3.158 8.595 3.556 0.0052 0.2791 -0.1460 +32832TIP3 H253889 3.076 8.516 3.656 -0.4428 0.4817 -0.3462 +32833TIP3 OH253890 5.706 5.837 3.405 -0.2378 0.0199 -0.0978 +32833TIP3 H153891 5.669 5.754 3.435 1.1255 0.4176 3.0086 +32833TIP3 H253892 5.799 5.819 3.392 0.0227 0.9892 0.3446 +32834TIP3 OH253893 5.857 1.448 0.506 0.1421 0.0213 -0.2655 +32834TIP3 H153894 5.865 1.542 0.523 0.4825 0.0696 -0.6838 +32834TIP3 H253895 5.890 1.407 0.586 1.8450 0.2515 -0.8177 +32835TIP3 OH253896 8.558 1.798 2.456 0.8565 -0.2980 0.0530 +32835TIP3 H153897 8.648 1.768 2.440 1.0663 -0.7132 1.7865 +32835TIP3 H253898 8.505 1.748 2.394 1.6842 -1.0264 -0.0940 +32836TIP3 OH253899 5.887 9.833 22.962 -0.8619 -0.1877 -0.4442 +32836TIP3 H153900 5.803 9.787 22.960 -0.9703 0.0289 -1.0735 +32836TIP3 H253901 5.865 9.923 22.986 -0.6508 -0.4385 0.7751 +32837TIP3 OH253902 9.996 10.398 2.685 -0.3528 -0.2094 -0.1970 +32837TIP3 H153903 10.084 10.372 2.711 0.0347 -0.0442 -1.3088 +32837TIP3 H253904 9.997 10.493 2.688 1.0590 0.1562 -4.7420 +32838TIP3 OH253905 4.354 4.046 4.104 0.0279 0.0176 -0.3018 +32838TIP3 H153906 4.315 4.133 4.113 -0.5249 -0.0935 -1.3582 +32838TIP3 H253907 4.402 4.031 4.185 -1.2440 0.6226 0.5875 +32839TIP3 OH253908 8.161 3.727 2.360 0.0620 -0.1722 0.2003 +32839TIP3 H153909 8.082 3.768 2.325 -0.7659 -1.8527 0.0192 +32839TIP3 H253910 8.206 3.693 2.282 0.4511 -0.0878 0.3897 +32840TIP3 OH253911 11.204 11.153 2.359 0.2489 0.2423 -1.0524 +32840TIP3 H153912 11.214 11.064 2.327 -0.3468 0.5121 -2.0554 +32840TIP3 H253913 11.205 11.146 2.454 -0.6310 -0.9337 -1.1160 +32841TIP3 OH253914 3.406 11.645 20.243 -0.1288 0.2063 0.2620 +32841TIP3 H153915 3.359 11.728 20.255 2.4075 1.7679 0.0579 +32841TIP3 H253916 3.436 11.623 20.331 0.8676 0.5943 0.0329 +32842TIP3 OH253917 5.244 9.815 20.691 0.3336 -0.5033 -0.1051 +32842TIP3 H153918 5.173 9.752 20.677 -0.7463 0.6743 -0.1902 +32842TIP3 H253919 5.306 9.797 20.620 -0.5342 -0.7013 -0.8374 +32843TIP3 OH253920 2.587 1.007 1.767 0.0092 -0.5685 0.0047 +32843TIP3 H153921 2.653 0.971 1.707 0.9757 -0.7840 1.1646 +32843TIP3 H253922 2.575 1.097 1.738 1.9506 -0.0524 0.6650 +32844TIP3 OH253923 10.867 11.410 20.984 0.3650 -0.0083 -0.1715 +32844TIP3 H153924 10.804 11.462 20.934 -0.3981 -0.5860 0.1922 +32844TIP3 H253925 10.895 11.468 21.055 -0.3915 -0.0431 0.1595 +32845TIP3 OH253926 9.653 6.446 22.553 -0.0963 -0.1328 0.0030 +32845TIP3 H153927 9.697 6.412 22.630 -0.3492 -0.3590 0.0494 +32845TIP3 H253928 9.714 6.510 22.517 0.3098 -0.5035 0.0153 +32846TIP3 OH253929 6.427 9.994 3.281 -0.2149 0.0416 0.1723 +32846TIP3 H153930 6.500 10.030 3.330 1.4300 0.4688 -2.3824 +32846TIP3 H253931 6.458 9.909 3.250 -0.9398 0.0495 -0.6159 +32847TIP3 OH253932 8.468 7.970 20.327 -0.3852 -0.2601 -0.2690 +32847TIP3 H153933 8.527 7.918 20.273 -0.0722 -0.9513 0.7228 +32847TIP3 H253934 8.431 8.035 20.266 2.0614 0.7926 -0.7294 +32848TIP3 OH253935 2.637 0.133 23.532 0.2487 -0.0036 0.6292 +32848TIP3 H153936 2.597 0.217 23.508 0.7002 0.0246 -0.0534 +32848TIP3 H253937 2.595 0.110 23.615 -0.4014 0.5434 0.4672 +32849TIP3 OH253938 1.796 9.877 23.192 0.3534 0.0651 -0.8237 +32849TIP3 H153939 1.767 9.843 23.277 0.2574 -1.8396 -1.5682 +32849TIP3 H253940 1.719 9.922 23.157 -1.1451 -2.9600 -1.7734 +32850TIP3 OH253941 4.136 5.719 2.036 0.2674 0.0488 -0.0369 +32850TIP3 H153942 4.202 5.731 1.968 -0.7553 0.2485 -1.0229 +32850TIP3 H253943 4.101 5.807 2.051 0.5922 0.0275 0.8613 +32851TIP3 OH253944 10.171 0.125 1.413 -0.5333 0.0504 0.1254 +32851TIP3 H153945 10.245 0.066 1.428 0.9167 1.4122 -1.2418 +32851TIP3 H253946 10.159 0.170 1.496 -0.7170 -1.1123 0.7475 +32852TIP3 OH253947 7.700 6.743 18.844 -0.7701 -0.2564 -0.1730 +32852TIP3 H153948 7.693 6.777 18.755 0.4350 0.8572 0.1408 +32852TIP3 H253949 7.611 6.748 18.879 -1.0535 0.2973 -0.9573 +32853TIP3 OH253950 8.429 11.685 1.861 0.0894 0.0875 -0.2550 +32853TIP3 H153951 8.412 11.595 1.886 1.2935 -0.3270 -0.8341 +32853TIP3 H253952 8.432 11.683 1.765 1.6099 0.4343 -0.2378 +32854TIP3 OH253953 5.084 9.638 2.282 -0.9284 -0.3628 -0.4703 +32854TIP3 H153954 5.060 9.640 2.375 -1.9871 -0.4908 -0.7341 +32854TIP3 H253955 5.176 9.667 2.281 -0.9611 -0.1748 0.5932 +32855TIP3 OH253956 2.555 7.995 20.824 0.3096 -0.7268 0.5575 +32855TIP3 H153957 2.577 8.087 20.836 1.2066 -0.9615 0.8566 +32855TIP3 H253958 2.460 7.992 20.824 0.1791 0.5276 -1.9689 +32856TIP3 OH253959 1.605 0.856 23.398 -0.5100 -0.5550 -0.2614 +32856TIP3 H153960 1.608 0.762 23.417 -1.6531 -0.6175 -0.3058 +32856TIP3 H253961 1.676 0.894 23.450 0.4606 -1.5316 -0.8325 +32857TIP3 OH253962 9.550 11.649 3.387 -0.2608 -0.5745 0.1034 +32857TIP3 H153963 9.595 11.732 3.372 -1.2239 -0.2623 -1.2123 +32857TIP3 H253964 9.515 11.656 3.476 -0.6264 0.5712 -0.1187 +32858TIP3 OH253965 0.852 10.216 0.072 0.0660 0.0097 -0.2930 +32858TIP3 H153966 0.884 10.268 -0.002 0.2633 1.9946 1.0927 +32858TIP3 H253967 0.758 10.212 0.059 0.0952 0.3616 -0.6584 +32859TIP3 OH253968 7.332 6.902 3.310 0.2036 -0.5645 0.5354 +32859TIP3 H153969 7.270 6.905 3.237 0.3333 -1.1734 0.4015 +32859TIP3 H253970 7.393 6.832 3.288 0.1960 -0.8085 1.2639 +32860TIP3 OH253971 6.927 9.783 0.787 0.7699 -0.2796 0.0214 +32860TIP3 H153972 7.017 9.802 0.815 0.0804 1.2539 1.4090 +32860TIP3 H253973 6.873 9.839 0.843 -1.1390 -2.0474 0.0569 +32861TIP3 OH253974 8.423 7.408 3.076 -0.2508 -0.4301 0.4784 +32861TIP3 H153975 8.340 7.361 3.062 -0.2206 -0.2564 -0.3259 +32861TIP3 H253976 8.403 7.470 3.146 -1.2369 0.6252 -0.6828 +32862TIP3 OH253977 2.946 8.758 -0.001 0.0337 0.1234 1.1236 +32862TIP3 H153978 3.000 8.685 0.029 2.1605 -0.3185 -3.0525 +32862TIP3 H253979 2.857 8.722 -0.002 0.4078 -1.0041 2.8650 +32863TIP3 OH253980 4.357 6.096 23.121 -0.5291 -0.2824 0.0454 +32863TIP3 H153981 4.438 6.147 23.117 -0.3655 -0.6027 -1.1688 +32863TIP3 H253982 4.340 6.085 23.215 -0.2610 1.4945 0.3394 +32864TIP3 OH253983 9.660 7.897 22.358 0.2082 0.0356 -0.1563 +32864TIP3 H153984 9.698 7.809 22.360 0.5394 0.1260 -1.4394 +32864TIP3 H253985 9.599 7.895 22.284 -0.5744 0.5798 0.4607 +32865TIP3 OH253986 4.669 9.981 21.848 -0.2394 0.1241 -0.4093 +32865TIP3 H153987 4.725 10.028 21.909 1.2425 -0.3922 -1.3291 +32865TIP3 H253988 4.684 10.022 21.763 0.4899 -1.4443 -1.0821 +32866TIP3 OH253989 9.769 7.587 23.005 -0.2155 0.2240 -0.3706 +32866TIP3 H153990 9.698 7.575 23.067 0.3844 -0.7789 0.1561 +32866TIP3 H253991 9.847 7.555 23.051 0.5242 1.0362 -1.0333 +32867TIP3 OH253992 10.417 10.080 19.860 -0.1801 0.1058 0.3053 +32867TIP3 H153993 10.395 10.164 19.818 -1.5595 -0.3668 0.0199 +32867TIP3 H253994 10.510 10.069 19.843 0.1264 1.7622 0.6778 +32868TIP3 OH253995 5.406 5.519 20.299 0.2484 0.0673 -0.5252 +32868TIP3 H153996 5.327 5.561 20.334 -0.0381 -0.1968 -0.8483 +32868TIP3 H253997 5.426 5.570 20.220 -0.1097 -0.4013 -0.9268 +32869TIP3 OH253998 1.115 8.992 19.689 -0.3426 0.0437 -0.3598 +32869TIP3 H153999 1.153 8.905 19.674 0.9501 0.8606 -2.2071 +32869TIP3 H254000 1.043 8.998 19.626 -1.7143 -0.3708 1.1033 +32870TIP3 OH254001 5.026 1.549 22.361 0.0931 0.4344 0.1417 +32870TIP3 H154002 5.122 1.554 22.362 0.3645 -2.5187 -0.9146 +32870TIP3 H254003 5.000 1.566 22.452 1.8443 -1.1929 1.0125 +32871TIP3 OH254004 5.012 9.207 21.746 0.7313 -0.1770 0.0987 +32871TIP3 H154005 4.961 9.151 21.688 1.6803 2.6935 -3.9766 +32871TIP3 H254006 5.088 9.154 21.770 -0.4047 -1.9658 -0.0763 +32872TIP3 OH254007 6.214 6.395 20.032 0.0877 0.1657 0.4412 +32872TIP3 H154008 6.218 6.414 19.938 2.5791 0.5709 0.5650 +32872TIP3 H254009 6.176 6.474 20.071 0.5321 0.6487 -0.0796 +32873TIP3 OH254010 6.182 4.052 1.698 -0.5272 -0.2558 0.1751 +32873TIP3 H154011 6.229 3.970 1.707 1.0167 0.5883 0.1903 +32873TIP3 H254012 6.182 4.070 1.604 0.2281 0.2976 0.2649 +32874TIP3 OH254013 7.945 6.744 1.170 0.0225 -0.2943 -0.4286 +32874TIP3 H154014 7.942 6.651 1.150 -2.2013 -0.4270 0.1925 +32874TIP3 H254015 8.021 6.755 1.226 1.3955 -1.3720 -1.9834 +32875TIP3 OH254016 9.219 5.882 22.616 -0.3051 0.5529 -0.0178 +32875TIP3 H154017 9.167 5.807 22.588 -1.3807 0.6479 1.5864 +32875TIP3 H254018 9.156 5.942 22.655 0.6352 1.9800 -0.6119 +32876TIP3 OH254019 1.231 0.472 0.505 -0.1687 0.2284 -0.2122 +32876TIP3 H154020 1.223 0.377 0.514 -0.0094 0.2293 -0.0441 +32876TIP3 H254021 1.287 0.485 0.429 0.5305 0.1693 0.2834 +32877TIP3 OH254022 9.296 0.338 2.294 0.1800 0.8000 0.2569 +32877TIP3 H154023 9.233 0.395 2.251 -1.1068 -0.8446 -0.1224 +32877TIP3 H254024 9.267 0.334 2.386 0.3783 0.9022 0.3249 +32878TIP3 OH254025 5.211 11.426 20.982 -0.3752 -0.8511 -0.5475 +32878TIP3 H154026 5.146 11.406 20.915 -2.5401 -0.3849 1.3061 +32878TIP3 H254027 5.216 11.346 21.034 0.3500 -0.7819 -0.4992 +32879TIP3 OH254028 10.398 6.065 19.417 0.0998 0.1309 0.8753 +32879TIP3 H154029 10.380 6.147 19.370 0.8221 1.1812 2.3368 +32879TIP3 H254030 10.451 6.014 19.357 0.2173 1.0424 0.1769 +32880TIP3 OH254031 9.406 1.604 3.838 0.9764 -0.2317 -0.1289 +32880TIP3 H154032 9.321 1.642 3.816 1.5177 -0.8821 -4.1127 +32880TIP3 H254033 9.385 1.527 3.890 -0.6447 0.9387 1.0452 +32881TIP3 OH254034 5.635 4.638 1.970 0.4539 0.2249 0.0505 +32881TIP3 H154035 5.584 4.636 2.051 0.2586 -1.4417 -0.0763 +32881TIP3 H254036 5.725 4.655 1.999 0.4100 -0.5007 0.6471 +32882TIP3 OH254037 4.159 8.050 1.492 0.6203 0.1442 0.2133 +32882TIP3 H154038 4.117 8.057 1.407 1.8606 0.8058 -0.3609 +32882TIP3 H254039 4.248 8.021 1.473 0.9817 0.5220 1.2577 +32883TIP3 OH254040 2.773 1.669 4.035 0.3505 -1.0121 -0.3913 +32883TIP3 H154041 2.791 1.725 4.110 -0.9146 -1.6293 0.4203 +32883TIP3 H254042 2.681 1.644 4.046 0.1867 -1.2320 -2.0791 +32884TIP3 OH254043 2.994 0.266 2.424 0.4786 -0.5073 0.4516 +32884TIP3 H154044 2.941 0.281 2.501 0.8116 -0.0588 0.5935 +32884TIP3 H254045 2.943 0.302 2.352 0.1612 -0.9387 0.4523 +32885TIP3 OH254046 6.111 10.562 21.539 0.6840 -0.1064 0.4397 +32885TIP3 H154047 6.172 10.574 21.612 0.9222 -0.7435 0.3515 +32885TIP3 H254048 6.100 10.467 21.533 -0.5043 -0.0023 0.6131 +32886TIP3 OH254049 3.124 6.384 1.328 0.0106 0.2634 0.3413 +32886TIP3 H154050 3.084 6.367 1.243 -0.3926 -0.8674 0.7489 +32886TIP3 H254051 3.147 6.477 1.325 -1.5984 0.6728 -0.3358 +32887TIP3 OH254052 5.661 4.452 5.389 -0.0511 -0.2000 -0.2574 +32887TIP3 H154053 5.662 4.529 5.334 0.4151 -0.3467 -0.4563 +32887TIP3 H254054 5.712 4.387 5.341 0.3621 -0.3292 0.3422 +32888TIP3 OH254055 9.168 7.917 0.262 -0.3400 0.5903 0.2724 +32888TIP3 H154056 9.160 7.933 0.357 0.1328 -0.4974 0.5058 +32888TIP3 H254057 9.224 7.840 0.255 -0.0163 0.9157 -0.9222 +32889TIP3 OH254058 7.310 2.086 3.043 0.1353 0.1739 0.4216 +32889TIP3 H154059 7.305 2.000 3.002 -1.3990 -1.4379 3.5653 +32889TIP3 H254060 7.397 2.089 3.083 0.2715 0.1815 0.1238 +32890TIP3 OH254061 10.709 2.315 19.102 -0.3987 -0.0421 -0.3598 +32890TIP3 H154062 10.774 2.367 19.054 0.6272 -1.1978 -0.2660 +32890TIP3 H254063 10.752 2.231 19.117 -1.5263 -0.4637 0.6590 +32891TIP3 OH254064 6.240 6.284 21.010 0.0415 -0.2212 -0.9659 +32891TIP3 H154065 6.239 6.337 20.930 0.3117 -1.2817 -1.6911 +32891TIP3 H254066 6.220 6.196 20.980 -1.4821 -0.3541 0.3698 +32892TIP3 OH254067 6.538 11.221 0.962 0.0460 -0.0222 0.2048 +32892TIP3 H154068 6.549 11.283 0.890 0.2545 0.5355 0.7120 +32892TIP3 H254069 6.540 11.135 0.919 -1.5975 0.3369 -0.6638 +32893TIP3 OH254070 8.504 6.151 0.149 0.1528 -0.4270 -0.1329 +32893TIP3 H154071 8.490 6.242 0.122 -0.6480 0.3114 2.4500 +32893TIP3 H254072 8.449 6.141 0.227 0.9411 -2.8675 0.1822 +32894TIP3 OH254073 9.549 5.127 22.825 -0.3933 -0.3492 -0.3720 +32894TIP3 H154074 9.603 5.205 22.815 -1.6129 1.0095 2.3444 +32894TIP3 H254075 9.512 5.112 22.738 2.1075 0.2930 -1.6472 +32895TIP3 OH254076 3.763 6.216 21.188 -0.1739 0.6483 0.5214 +32895TIP3 H154077 3.817 6.189 21.263 1.0174 0.7892 -0.2565 +32895TIP3 H254078 3.682 6.166 21.197 0.1826 0.2359 1.5850 +32896TIP3 OH254079 1.564 1.701 22.777 0.5244 -0.4521 0.4183 +32896TIP3 H154080 1.606 1.627 22.734 0.5042 -0.1919 -0.0450 +32896TIP3 H254081 1.529 1.664 22.858 1.6554 -0.6688 0.8253 +32897TIP3 OH254082 7.136 9.993 22.395 -0.0090 -0.7436 -0.1760 +32897TIP3 H154083 7.100 10.066 22.344 -1.8541 -0.1924 1.7652 +32897TIP3 H254084 7.230 10.012 22.400 -0.1218 0.3534 -1.4621 +32898TIP3 OH254085 0.680 3.628 4.139 -0.1596 0.2406 0.4009 +32898TIP3 H154086 0.595 3.640 4.098 0.0213 0.5361 0.1021 +32898TIP3 H254087 0.716 3.717 4.147 -0.4129 0.2455 1.6959 +32899TIP3 OH254088 5.316 2.735 1.135 -0.2332 -0.1873 0.5318 +32899TIP3 H154089 5.256 2.750 1.062 -1.0357 2.0899 1.5820 +32899TIP3 H254090 5.266 2.680 1.196 0.9196 -3.2909 -1.1003 +32900TIP3 OH254091 1.648 11.640 20.273 0.3227 -0.1560 0.6883 +32900TIP3 H154092 1.738 11.669 20.260 0.2772 -0.4260 -0.3124 +32900TIP3 H254093 1.646 11.551 20.237 -0.8041 0.5492 -1.1254 +32901TIP3 OH254094 10.101 8.660 20.734 0.4368 -0.2552 0.2729 +32901TIP3 H154095 10.077 8.590 20.673 -2.6805 0.8688 0.0217 +32901TIP3 H254096 10.098 8.740 20.681 -2.1876 0.7267 1.7353 +32902TIP3 OH254097 6.400 10.624 1.302 -0.4907 -0.1741 -0.3077 +32902TIP3 H154098 6.485 10.635 1.260 -0.2562 0.0416 0.2203 +32902TIP3 H254099 6.381 10.531 1.294 -1.2647 0.1055 -2.4531 +32903TIP3 OH254100 0.472 3.702 3.020 -0.0920 -0.3193 0.2983 +32903TIP3 H154101 0.480 3.778 2.963 1.7509 -0.8899 -0.2700 +32903TIP3 H254102 0.507 3.732 3.104 -0.3401 -0.2415 0.3742 +32904TIP3 OH254103 2.079 6.395 22.052 0.1633 -0.2424 0.1658 +32904TIP3 H154104 1.985 6.391 22.071 0.2678 -2.4219 0.5197 +32904TIP3 H254105 2.109 6.473 22.097 -1.5473 0.7264 -0.2895 +32905TIP3 OH254106 8.469 0.967 23.345 -0.2810 -0.2749 0.2529 +32905TIP3 H154107 8.406 0.951 23.416 -1.1678 -0.4422 -0.5512 +32905TIP3 H254108 8.529 0.893 23.350 -1.4057 -1.2584 -0.2875 +32906TIP3 OH254109 7.643 2.184 0.287 -0.0462 -0.4071 -0.4149 +32906TIP3 H154110 7.610 2.108 0.240 -0.5999 0.2654 -1.1523 +32906TIP3 H254111 7.575 2.203 0.353 0.5746 -1.1516 0.4661 +32907TIP3 OH254112 4.640 0.702 22.908 0.1516 -0.2191 -0.1064 +32907TIP3 H154113 4.583 0.656 22.970 1.1421 -0.5033 0.6215 +32907TIP3 H254114 4.727 0.666 22.925 0.7732 1.1690 -0.2582 +32908TIP3 OH254115 6.218 6.929 20.097 0.2647 0.1826 -0.5646 +32908TIP3 H154116 6.148 6.978 20.142 1.6551 1.7963 -0.0745 +32908TIP3 H254117 6.299 6.969 20.128 1.4431 -1.7245 -1.0318 +32909TIP3 OH254118 7.335 7.122 23.454 -0.2514 -0.3675 -0.0470 +32909TIP3 H154119 7.327 7.182 23.529 -3.5511 0.1133 -0.6345 +32909TIP3 H254120 7.336 7.179 23.378 0.1997 -0.9528 -0.4843 +32910TIP3 OH254121 9.202 6.799 2.627 0.4954 -0.0001 -0.7599 +32910TIP3 H154122 9.159 6.718 2.599 0.6866 0.2600 -1.8213 +32910TIP3 H254123 9.141 6.838 2.690 0.5147 -1.0906 -0.0320 +32911TIP3 OH254124 0.208 4.059 19.603 0.0648 -0.0865 0.3968 +32911TIP3 H154125 0.210 4.154 19.600 -3.5215 0.1582 0.9929 +32911TIP3 H254126 0.194 4.032 19.512 0.3644 -0.0077 0.3267 +32912TIP3 OH254127 3.627 9.195 23.428 0.1193 0.0360 0.1967 +32912TIP3 H154128 3.558 9.164 23.486 -0.6972 -0.8852 -1.2318 +32912TIP3 H254129 3.704 9.144 23.453 -0.4604 -1.0222 -0.1133 +32913TIP3 OH254130 11.636 2.470 19.378 -0.1158 -0.1086 0.1298 +32913TIP3 H154131 11.562 2.441 19.432 0.1506 1.5964 1.5062 +32913TIP3 H254132 11.598 2.536 19.320 -0.0158 -0.5554 -0.4503 +32914TIP3 OH254133 4.644 7.548 22.575 0.2282 -0.1421 0.0941 +32914TIP3 H154134 4.681 7.516 22.658 0.5183 0.4590 0.2022 +32914TIP3 H254135 4.721 7.572 22.523 0.0021 0.7115 0.1496 +32915TIP3 OH254136 2.294 10.267 22.353 -0.4703 -0.1367 0.2411 +32915TIP3 H154137 2.248 10.338 22.308 -2.0427 -1.1211 0.2212 +32915TIP3 H254138 2.329 10.309 22.432 -1.6858 0.6143 0.4210 +32916TIP3 OH254139 6.785 6.508 23.078 -0.1343 -0.0400 0.0282 +32916TIP3 H154140 6.825 6.432 23.036 1.9284 2.5254 -3.1654 +32916TIP3 H254141 6.805 6.496 23.171 0.3624 -3.1793 -0.3438 +32917TIP3 OH254142 10.377 10.849 20.241 0.5383 -0.3503 0.3780 +32917TIP3 H154143 10.472 10.858 20.241 0.5102 0.0324 -0.0205 +32917TIP3 H254144 10.350 10.886 20.157 0.0571 -0.6919 0.3778 +32918TIP3 OH254145 11.289 9.986 23.129 0.9990 -0.6192 -0.0291 +32918TIP3 H154146 11.294 10.004 23.035 1.2799 -0.4103 0.0273 +32918TIP3 H254147 11.232 10.054 23.164 2.0123 0.1565 0.1708 +32919TIP3 OH254148 2.573 3.753 21.200 0.4163 -0.0418 0.1428 +32919TIP3 H154149 2.580 3.848 21.189 -0.4549 -0.0681 -0.8646 +32919TIP3 H254150 2.493 3.740 21.250 -0.0982 -0.2804 -0.7205 +32920TIP3 OH254151 5.940 1.111 22.706 -0.0970 0.0745 0.7376 +32920TIP3 H154152 5.950 1.041 22.642 0.9541 1.9472 -1.2798 +32920TIP3 H254153 6.029 1.130 22.736 -0.2978 0.8961 0.8477 +32921TIP3 OH254154 0.403 9.423 1.117 -0.0514 0.2279 -0.0823 +32921TIP3 H154155 0.356 9.422 1.034 -1.6089 0.9095 0.7371 +32921TIP3 H254156 0.338 9.392 1.181 1.2863 -0.8514 0.8060 +32922TIP3 OH254157 5.446 6.526 8.105 0.0766 -0.6760 0.4226 +32922TIP3 H154158 5.497 6.607 8.105 -1.1524 0.1160 0.4081 +32922TIP3 H254159 5.511 6.457 8.089 1.0724 0.3424 -0.0619 +32923TIP3 OH254160 8.907 3.651 20.685 -0.3582 -0.4916 -0.1386 +32923TIP3 H154161 8.995 3.680 20.661 -0.2288 1.1770 2.0019 +32923TIP3 H254162 8.888 3.580 20.624 1.9690 -0.1098 -1.4553 +32924TIP3 OH254163 2.984 3.361 19.405 -0.0039 0.3906 -0.1935 +32924TIP3 H154164 3.070 3.323 19.420 0.0146 -0.2224 -1.6677 +32924TIP3 H254165 2.928 3.287 19.383 -0.7140 0.8724 -0.0522 +32925TIP3 OH254166 4.383 11.320 0.219 0.1848 0.4219 -0.0124 +32925TIP3 H154167 4.407 11.397 0.270 1.1063 0.1871 -0.0579 +32925TIP3 H254168 4.453 11.313 0.153 1.1854 -1.5074 1.1705 +32926TIP3 OH254169 8.072 6.475 1.861 0.1276 -0.6299 0.2054 +32926TIP3 H154170 8.012 6.542 1.829 1.3955 2.0017 2.7942 +32926TIP3 H254171 8.021 6.424 1.923 -0.2142 -0.2736 0.2218 +32927TIP3 OH254172 2.316 2.677 21.205 -0.3644 0.3846 -0.5829 +32927TIP3 H154173 2.301 2.705 21.115 -0.0540 -1.6055 -1.2854 +32927TIP3 H254174 2.407 2.646 21.207 -1.2400 -2.4400 -0.4204 +32928TIP3 OH254175 9.927 5.000 3.053 -0.4159 0.4135 -0.2372 +32928TIP3 H154176 9.845 5.040 3.023 -1.8733 -1.0070 1.5637 +32928TIP3 H254177 9.905 4.962 3.138 1.9207 -0.7225 -0.0594 +32929TIP3 OH254178 11.132 10.150 3.169 0.0521 0.1518 0.1512 +32929TIP3 H154179 11.042 10.137 3.137 0.0708 2.1436 -0.8886 +32929TIP3 H254180 11.133 10.240 3.201 1.7393 0.2474 -0.0745 +32930TIP3 OH254181 2.125 7.054 23.037 0.2502 0.2698 -0.2567 +32930TIP3 H154182 2.166 7.000 23.105 0.4750 0.4817 -0.2217 +32930TIP3 H254183 2.031 7.036 23.046 0.2636 0.4378 0.2351 +32931TIP3 OH254184 10.540 0.127 23.158 0.0858 0.3465 -0.5461 +32931TIP3 H154185 10.530 0.185 23.234 0.6434 0.9807 -0.9524 +32931TIP3 H254186 10.456 0.132 23.113 -0.4264 -0.4126 0.2767 +32932TIP3 OH254187 4.637 3.514 1.469 -0.4754 0.2773 0.2042 +32932TIP3 H154188 4.614 3.507 1.561 -0.1419 0.2255 0.2860 +32932TIP3 H254189 4.690 3.593 1.463 2.2196 -1.3319 0.6559 +32933TIP3 OH254190 7.554 9.390 20.059 -0.2067 -0.7881 0.3335 +32933TIP3 H154191 7.637 9.420 20.095 -0.7884 3.1372 -1.0781 +32933TIP3 H254192 7.577 9.349 19.975 0.3651 0.1576 0.0133 +32934TIP3 OH254193 10.709 10.118 21.300 -0.2311 0.8345 -0.1177 +32934TIP3 H154194 10.631 10.132 21.246 0.2709 -0.1007 -1.1206 +32934TIP3 H254195 10.678 10.131 21.390 -1.6150 0.1971 -0.4695 +32935TIP3 OH254196 11.176 6.593 0.800 0.1417 -0.2621 -0.3840 +32935TIP3 H154197 11.236 6.648 0.749 0.6156 0.1079 0.5498 +32935TIP3 H254198 11.233 6.537 0.852 -0.2819 0.7190 1.1865 +32936TIP3 OH254199 7.066 6.941 1.550 -0.5511 0.5225 0.1286 +32936TIP3 H154200 7.112 6.993 1.616 1.0674 -1.2664 0.4942 +32936TIP3 H254201 7.007 6.885 1.601 -0.6457 0.4304 -0.0827 +32937TIP3 OH254202 10.610 5.550 3.969 0.6076 0.0788 -0.0311 +32937TIP3 H154203 10.598 5.502 4.051 -0.4176 -1.1886 -0.8774 +32937TIP3 H254204 10.693 5.518 3.934 -0.4386 -1.7677 -0.9770 +32938TIP3 OH254205 1.991 3.973 1.452 0.1920 -0.9828 0.6039 +32938TIP3 H154206 1.899 3.985 1.473 -1.2292 -1.9442 -3.9598 +32938TIP3 H254207 2.023 4.061 1.431 -0.6033 -0.9666 -0.6293 +32939TIP3 OH254208 0.922 2.021 1.304 0.0074 0.1204 -0.1155 +32939TIP3 H154209 0.948 2.080 1.374 0.5072 -0.1080 -0.1044 +32939TIP3 H254210 0.997 2.020 1.244 0.3300 -1.1091 0.2878 +32940TIP3 OH254211 7.424 6.433 20.818 0.1348 0.5124 -0.1459 +32940TIP3 H154212 7.483 6.411 20.746 0.0696 -0.3945 0.0775 +32940TIP3 H254213 7.360 6.492 20.778 -0.0576 -0.1904 -0.9068 +32941TIP3 OH254214 0.829 10.917 23.212 0.0462 -0.6207 -0.1071 +32941TIP3 H154215 0.849 10.968 23.133 0.3553 -1.9491 -0.9075 +32941TIP3 H254216 0.824 10.983 23.281 1.1809 0.4210 -0.9694 +32942TIP3 OH254217 2.000 5.151 23.514 -0.0178 0.3003 -0.3493 +32942TIP3 H154218 2.054 5.105 23.579 -2.8523 0.5574 2.4213 +32942TIP3 H254219 2.051 5.145 23.433 3.0835 -1.3493 1.4949 +32943TIP3 OH254220 2.023 10.750 0.478 0.1598 -0.1182 0.4078 +32943TIP3 H154221 2.067 10.680 0.431 -0.6967 -0.7275 0.4836 +32943TIP3 H254222 2.038 10.732 0.570 -1.5212 -1.2465 0.5122 +32944TIP3 OH254223 4.039 5.723 22.911 -0.4531 -0.5999 0.2485 +32944TIP3 H154224 3.984 5.788 22.954 1.0767 1.1053 -0.2415 +32944TIP3 H254225 4.128 5.740 22.944 0.2918 -1.1041 -1.3787 +32945TIP3 OH254226 9.498 10.438 0.724 -0.7990 -0.4614 -0.3039 +32945TIP3 H154227 9.504 10.532 0.740 0.0762 -0.6955 0.8271 +32945TIP3 H254228 9.437 10.406 0.790 0.8956 -1.0538 1.0297 +32946TIP3 OH254229 2.642 11.265 3.138 0.0526 -0.6231 0.2764 +32946TIP3 H154230 2.654 11.175 3.167 -0.6474 -0.7673 0.1256 +32946TIP3 H254231 2.584 11.304 3.204 1.9758 0.3271 1.5036 +32947TIP3 OH254232 0.407 9.448 2.446 -0.4132 0.2775 0.4747 +32947TIP3 H154233 0.354 9.521 2.477 -0.9653 0.4402 -0.7809 +32947TIP3 H254234 0.344 9.378 2.426 -0.1073 0.1987 -0.2841 +32948TIP3 OH254235 0.394 7.845 3.171 0.1045 0.1627 -0.0438 +32948TIP3 H154236 0.379 7.751 3.160 -1.2419 0.4908 -1.2747 +32948TIP3 H254237 0.308 7.882 3.187 0.5370 1.2613 -0.1303 +32949TIP3 OH254238 9.600 8.090 23.311 0.3596 0.1770 0.5185 +32949TIP3 H154239 9.679 8.083 23.258 1.1094 -0.5557 1.6812 +32949TIP3 H254240 9.586 8.184 23.321 1.2888 0.3221 0.5820 +32950TIP3 OH254241 6.449 0.467 0.222 -0.0585 0.1349 -0.0372 +32950TIP3 H154242 6.503 0.433 0.292 -0.3415 -1.1417 -0.4109 +32950TIP3 H254243 6.415 0.550 0.255 3.2091 1.7422 -0.3182 +32951TIP3 OH254244 0.583 11.214 3.807 -0.2761 0.3165 0.1472 +32951TIP3 H154245 0.676 11.218 3.785 -0.3649 -1.7884 -0.8215 +32951TIP3 H254246 0.580 11.223 3.902 0.7769 1.7937 0.0689 +32952TIP3 OH254247 11.380 2.876 3.876 -0.2064 -0.4995 -0.3235 +32952TIP3 H154248 11.377 2.838 3.964 -2.9855 -1.4674 -0.7369 +32952TIP3 H254249 11.312 2.944 3.877 0.2176 -0.0342 -1.5225 +32953TIP3 OH254250 3.760 4.620 0.014 -0.2524 0.1154 -0.1917 +32953TIP3 H154251 3.704 4.569 0.072 0.6649 1.0620 1.6295 +32953TIP3 H254252 3.849 4.601 0.043 0.2132 0.9955 -0.9677 +32954TIP3 OH254253 11.419 0.470 22.334 -0.0160 -0.2758 0.4926 +32954TIP3 H154254 11.352 0.464 22.402 1.6188 0.4075 2.2960 +32954TIP3 H254255 11.468 0.388 22.343 1.0912 0.4325 1.1842 +32955TIP3 OH254256 6.134 0.910 2.897 -0.2057 -0.2285 0.0173 +32955TIP3 H154257 6.219 0.953 2.912 0.0229 -1.0527 1.1943 +32955TIP3 H254258 6.070 0.976 2.923 0.0987 0.0051 0.1913 +32956TIP3 OH254259 6.229 6.164 0.643 0.4620 1.1683 -0.3952 +32956TIP3 H154260 6.253 6.096 0.705 1.4927 1.9084 0.0508 +32956TIP3 H254261 6.150 6.131 0.601 0.0291 0.4178 0.9393 +32957TIP3 OH254262 0.907 6.046 0.837 0.3969 0.0986 0.2473 +32957TIP3 H154263 0.813 6.048 0.852 -0.2310 1.0964 -2.9688 +32957TIP3 H254264 0.943 6.109 0.899 -1.5556 2.3478 -0.7432 +32958TIP3 OH254265 3.115 6.363 0.181 0.3718 0.4002 -0.4827 +32958TIP3 H154266 3.102 6.359 0.276 -1.4460 0.0874 -0.7142 +32958TIP3 H254267 3.153 6.278 0.159 -0.4093 -0.0411 -0.1766 +32959TIP3 OH254268 1.540 11.473 0.242 0.0662 0.5178 0.2787 +32959TIP3 H154269 1.466 11.414 0.238 -0.5125 1.0566 2.0010 +32959TIP3 H254270 1.501 11.560 0.251 0.8689 0.7557 1.7593 +32960TIP3 OH254271 3.928 2.281 20.145 0.1104 0.0748 0.5725 +32960TIP3 H154272 3.932 2.303 20.052 -0.9064 -0.0962 0.4674 +32960TIP3 H254273 3.942 2.187 20.148 -2.3758 -0.3950 0.2822 +32961TIP3 OH254274 6.285 1.334 19.895 -0.1424 -1.3442 -0.6192 +32961TIP3 H154275 6.194 1.366 19.898 -0.3664 -1.6911 -2.7602 +32961TIP3 H254276 6.329 1.391 19.833 2.5855 2.1152 3.8481 +32962TIP3 OH254277 9.296 9.546 1.041 -0.6378 -0.8430 -0.0135 +32962TIP3 H154278 9.391 9.534 1.042 -0.5098 -0.0653 -0.9927 +32962TIP3 H254279 9.262 9.467 0.999 -0.5618 -1.7448 1.5354 +32963TIP3 OH254280 0.700 8.621 2.941 0.0735 0.8044 0.4741 +32963TIP3 H154281 0.715 8.611 3.034 -1.5958 0.0235 0.6998 +32963TIP3 H254282 0.681 8.714 2.930 0.8004 1.0003 0.8064 +32964TIP3 OH254283 2.168 8.865 0.582 0.5015 -0.5137 0.6737 +32964TIP3 H154284 2.077 8.875 0.608 0.6974 1.4303 0.7529 +32964TIP3 H254285 2.181 8.770 0.576 -0.8826 -0.9176 2.8643 +32965TIP3 OH254286 5.802 0.579 3.080 0.2884 -0.2079 -0.6086 +32965TIP3 H154287 5.748 0.598 3.157 0.7492 -1.4929 0.0606 +32965TIP3 H254288 5.777 0.646 3.016 0.3767 1.3217 0.8930 +32966TIP3 OH254289 1.488 6.143 3.122 -0.4657 -0.2424 0.1667 +32966TIP3 H154290 1.437 6.065 3.102 0.2587 -0.3932 -1.2198 +32966TIP3 H254291 1.423 6.211 3.139 -1.1275 -0.6978 -0.4969 +32967TIP3 OH254292 3.764 0.940 0.362 -0.0194 -0.0625 -0.1750 +32967TIP3 H154293 3.694 1.004 0.370 0.7841 1.1393 -2.0053 +32967TIP3 H254294 3.843 0.987 0.390 0.2200 -1.0970 0.9640 +32968TIP3 OH254295 6.623 6.615 23.375 -0.4480 -0.0015 0.5969 +32968TIP3 H154296 6.658 6.704 23.388 -0.4968 -0.0754 1.2835 +32968TIP3 H254297 6.700 6.558 23.385 -0.2374 0.0125 -0.7823 +32969TIP3 OH254298 6.496 4.129 22.433 -0.3648 -0.0995 0.6415 +32969TIP3 H154299 6.424 4.128 22.371 2.1672 0.7409 -2.5935 +32969TIP3 H254300 6.540 4.045 22.419 -0.3762 -0.3814 2.1744 +32970TIP3 OH254301 7.717 3.405 20.614 0.3955 -0.1884 0.2399 +32970TIP3 H154302 7.668 3.380 20.535 -0.2707 -2.5731 1.3099 +32970TIP3 H254303 7.808 3.387 20.591 0.3281 0.1636 -0.3351 +32971TIP3 OH254304 5.951 11.185 2.310 -0.8021 0.4427 -0.5750 +32971TIP3 H154305 6.016 11.133 2.356 -2.0371 0.4775 1.3182 +32971TIP3 H254306 5.951 11.269 2.356 -1.7293 0.6605 -0.9540 +32972TIP3 OH254307 2.356 4.557 20.202 0.0708 -0.6909 -0.1989 +32972TIP3 H154308 2.353 4.642 20.159 -0.3750 -0.8789 -0.5553 +32972TIP3 H254309 2.449 4.538 20.212 0.1865 -0.7166 -1.2433 +32973TIP3 OH254310 8.622 4.974 23.156 0.6782 -0.2920 -0.4522 +32973TIP3 H154311 8.714 4.996 23.144 1.5385 -2.1913 1.7628 +32973TIP3 H254312 8.594 4.941 23.071 2.0475 0.3307 -1.1799 +32974TIP3 OH254313 5.019 6.584 1.474 0.2055 -0.3089 -0.0206 +32974TIP3 H154314 4.948 6.623 1.524 0.3071 -1.3222 0.9380 +32974TIP3 H254315 5.057 6.657 1.425 -0.7814 0.4378 0.3054 +32975TIP3 OH254316 7.740 0.756 21.909 0.0589 -0.0948 0.4711 +32975TIP3 H154317 7.784 0.787 21.830 1.4177 1.6828 1.8321 +32975TIP3 H254318 7.694 0.833 21.943 -0.9855 -0.9739 1.1095 +32976TIP3 OH254319 3.365 9.148 19.679 0.2031 -0.0946 0.4725 +32976TIP3 H154320 3.363 9.147 19.775 0.6845 -0.7306 0.4789 +32976TIP3 H254321 3.275 9.126 19.653 0.0291 0.2453 0.7764 +32977TIP3 OH254322 5.732 2.905 3.275 -0.0960 -0.0963 0.4370 +32977TIP3 H154323 5.639 2.890 3.255 -0.4776 0.9005 1.3672 +32977TIP3 H254324 5.778 2.869 3.199 -1.2574 -0.3050 -0.2059 +32978TIP3 OH254325 11.472 1.212 0.516 0.1484 0.0983 0.0611 +32978TIP3 H154326 11.544 1.248 0.567 0.2998 -0.8835 0.5614 +32978TIP3 H254327 11.444 1.284 0.460 1.9594 0.3006 -0.6461 +32979TIP3 OH254328 0.809 3.503 22.962 -0.2830 0.0620 0.2041 +32979TIP3 H154329 0.869 3.489 22.889 -0.8637 1.2892 -0.5423 +32979TIP3 H254330 0.845 3.578 23.009 1.1435 -1.8506 2.3683 +32980TIP3 OH254331 4.509 0.655 3.592 -0.2667 0.2450 -0.3170 +32980TIP3 H154332 4.503 0.731 3.649 0.6433 0.5278 -0.5824 +32980TIP3 H254333 4.428 0.606 3.608 -1.0141 1.4357 -0.3955 +32981TIP3 OH254334 5.550 9.804 0.899 -0.2511 0.3941 0.5977 +32981TIP3 H154335 5.619 9.829 0.960 -0.6325 -0.2351 1.2944 +32981TIP3 H254336 5.584 9.726 0.855 -0.7861 -0.3397 1.4470 +32982TIP3 OH254337 10.501 3.237 1.486 0.1985 -0.0080 0.7760 +32982TIP3 H154338 10.418 3.285 1.487 -0.1462 -0.5076 -0.9064 +32982TIP3 H254339 10.568 3.304 1.494 -0.3076 0.6891 -0.5508 +32983TIP3 OH254340 4.193 10.053 1.057 0.0565 0.5402 -0.1104 +32983TIP3 H154341 4.193 9.957 1.055 -0.0911 0.5295 0.3581 +32983TIP3 H254342 4.193 10.079 0.965 0.5420 0.0895 -0.2374 +32984TIP3 OH254343 1.887 7.773 0.896 -0.1705 0.4533 -0.2710 +32984TIP3 H154344 1.842 7.779 0.981 -1.4641 1.2190 -0.9728 +32984TIP3 H254345 1.823 7.805 0.833 -0.1104 -2.3270 -1.8953 +32985TIP3 OH254346 10.892 10.140 3.059 0.0017 0.1986 0.6958 +32985TIP3 H154347 10.850 10.205 3.114 2.4526 1.8627 0.7805 +32985TIP3 H254348 10.846 10.145 2.976 0.4198 2.4957 0.5336 +32986TIP3 OH254349 3.026 9.481 22.737 -0.4789 -0.3360 0.0181 +32986TIP3 H154350 3.110 9.515 22.705 -0.7099 0.2796 0.0451 +32986TIP3 H254351 3.049 9.406 22.792 0.1787 0.7457 1.2830 +32987TIP3 OH254352 4.748 8.681 1.774 -0.0540 -0.2302 -0.5812 +32987TIP3 H154353 4.654 8.692 1.782 0.1076 0.4511 0.7999 +32987TIP3 H254354 4.783 8.713 1.858 1.4442 0.0717 -1.2806 +32988TIP3 OH254355 5.139 4.784 2.858 0.0775 0.0345 -0.5868 +32988TIP3 H154356 5.126 4.696 2.823 1.5555 -0.4473 0.0185 +32988TIP3 H254357 5.063 4.798 2.915 0.0166 -1.0062 -0.3892 +32989TIP3 OH254358 3.567 8.675 0.767 -0.1117 -0.1179 0.2287 +32989TIP3 H154359 3.628 8.704 0.699 -0.2685 2.1202 0.9615 +32989TIP3 H254360 3.623 8.636 0.834 0.0840 -1.8941 -0.8922 +32990TIP3 OH254361 7.488 0.735 20.784 0.1960 0.9980 0.6394 +32990TIP3 H154362 7.543 0.758 20.708 -0.3160 0.9023 0.2351 +32990TIP3 H254363 7.551 0.709 20.851 0.6057 -0.2190 -0.1924 +32991TIP3 OH254364 4.232 3.276 19.001 -0.4146 -0.3175 0.2054 +32991TIP3 H154365 4.226 3.223 18.922 2.7872 0.9468 -1.0386 +32991TIP3 H254366 4.169 3.346 18.987 0.3018 0.0568 -1.4419 +32992TIP3 OH254367 5.340 10.997 1.804 0.4092 -0.4948 -0.1663 +32992TIP3 H154368 5.417 11.044 1.837 0.2612 -0.3783 0.0155 +32992TIP3 H254369 5.376 10.932 1.744 0.7178 -0.9037 0.4422 +32993TIP3 OH254370 6.196 5.053 23.430 0.2959 -0.2331 -0.3212 +32993TIP3 H154371 6.267 4.988 23.425 1.4479 1.0552 -2.2830 +32993TIP3 H254372 6.120 5.009 23.392 0.9126 -0.6373 -1.1205 +32994TIP3 OH254373 7.173 2.020 20.779 0.3954 0.2795 -0.1778 +32994TIP3 H154374 7.187 1.982 20.692 1.1286 -0.0453 0.0816 +32994TIP3 H254375 7.223 1.964 20.838 -0.1819 0.4380 0.4751 +32995TIP3 OH254376 0.356 5.459 0.828 0.4189 0.1831 0.3090 +32995TIP3 H154377 0.277 5.475 0.776 0.4555 -0.4746 0.0401 +32995TIP3 H254378 0.386 5.546 0.852 0.3492 0.5045 -0.6986 +32996TIP3 OH254379 3.910 3.670 22.910 -0.4166 0.7808 0.6910 +32996TIP3 H154380 3.977 3.617 22.954 1.2086 1.5917 -0.7119 +32996TIP3 H254381 3.873 3.724 22.980 1.3031 1.2385 1.2926 +32997TIP3 OH254382 11.089 10.733 2.886 -0.2874 -0.2426 0.2411 +32997TIP3 H154383 11.099 10.646 2.923 0.6811 -1.6534 -2.9937 +32997TIP3 H254384 11.080 10.719 2.792 -0.1072 3.1619 -0.4362 +32998TIP3 OH254385 7.362 8.407 23.272 -0.0721 -0.3674 -0.8439 +32998TIP3 H154386 7.364 8.314 23.250 -1.2746 -0.0980 -2.2153 +32998TIP3 H254387 7.451 8.438 23.256 0.5344 -1.4166 0.3436 +32999TIP3 OH254388 8.263 1.390 3.956 -0.4362 -0.2359 -0.8599 +32999TIP3 H154389 8.208 1.465 3.934 -0.1346 0.8335 1.7054 +32999TIP3 H254390 8.303 1.364 3.872 -3.3021 0.1053 -2.4822 +33000TIP3 OH254391 8.929 1.556 23.114 -0.1025 0.6603 -0.1864 +33000TIP3 H154392 8.959 1.528 23.201 -0.8069 1.6581 0.3980 +33000TIP3 H254393 8.836 1.575 23.126 -0.4128 -0.0177 -1.3785 +33001TIP3 OH254394 9.081 5.249 22.957 0.4725 0.2440 -0.5546 +33001TIP3 H154395 9.133 5.242 23.037 0.7511 -1.8905 -0.8513 +33001TIP3 H254396 9.102 5.336 22.922 -1.1445 2.1118 2.6119 +33002TIP3 OH254397 4.944 2.887 0.328 0.5286 -0.1158 -0.1284 +33002TIP3 H154398 4.917 2.894 0.420 0.4550 0.7829 -0.2092 +33002TIP3 H254399 4.884 2.823 0.290 1.4223 -1.5170 0.7574 +33003TIP3 OH254400 5.951 11.146 0.034 -0.1035 -0.3708 0.3554 +33003TIP3 H154401 5.902 11.066 0.055 -1.0674 0.4166 1.2141 +33003TIP3 H254402 6.032 11.114 -0.007 -0.4381 -1.7858 0.7263 +33004TIP3 OH254403 2.634 9.901 20.684 0.2988 0.5530 0.0124 +33004TIP3 H154404 2.648 9.971 20.620 2.1041 1.5967 1.4562 +33004TIP3 H254405 2.549 9.919 20.723 0.0967 1.0787 -0.6623 +33005TIP3 OH254406 3.985 11.128 20.781 -0.1021 -0.2023 -0.0695 +33005TIP3 H154407 3.918 11.188 20.749 1.5237 1.3787 -0.6815 +33005TIP3 H254408 4.010 11.163 20.867 0.0406 -0.6928 0.0942 +33006TIP3 OH254409 8.224 1.916 1.764 -0.1692 0.6040 -0.9090 +33006TIP3 H154410 8.265 1.912 1.678 0.7491 -2.0136 -0.4437 +33006TIP3 H254411 8.141 1.869 1.753 -0.0913 0.3404 -0.3922 +33007TIP3 OH254412 6.692 10.086 0.703 -0.0542 -0.2411 -0.2089 +33007TIP3 H154413 6.755 10.093 0.631 -0.8322 0.1769 -0.8636 +33007TIP3 H254414 6.735 10.027 0.766 1.0898 0.2245 -0.5207 +33008TIP3 OH254415 6.406 7.697 22.778 -0.2413 -0.6316 0.2036 +33008TIP3 H154416 6.323 7.744 22.774 -0.7174 -1.4655 -0.0478 +33008TIP3 H254417 6.431 7.685 22.686 0.1561 -0.3897 0.2770 +33009TIP3 OH254418 4.087 9.914 2.388 0.1116 0.3957 0.1064 +33009TIP3 H154419 4.043 9.837 2.426 -0.6200 0.7884 0.0729 +33009TIP3 H254420 4.107 9.970 2.464 0.1887 0.4058 0.0790 +33010TIP3 OH254421 1.026 2.458 2.053 -0.1138 -0.0023 -0.2088 +33010TIP3 H154422 1.056 2.512 1.980 -2.3501 -2.0087 -2.7724 +33010TIP3 H254423 0.936 2.485 2.068 -0.9062 -2.1424 -0.7812 +33011TIP3 OH254424 4.966 5.006 2.366 -0.0251 -0.4738 1.2129 +33011TIP3 H154425 4.870 5.012 2.361 0.1155 1.5606 -2.3111 +33011TIP3 H254426 4.991 5.074 2.429 -0.8474 -0.2898 1.3515 +33012TIP3 OH254427 1.655 4.321 0.513 -0.7934 0.2571 -0.1905 +33012TIP3 H154428 1.735 4.275 0.540 -1.0064 -0.8560 -1.4010 +33012TIP3 H254429 1.642 4.387 0.582 0.2317 -0.6386 0.9180 +33013TIP3 OH254430 5.564 3.939 22.221 -0.0820 -0.3765 0.1170 +33013TIP3 H154431 5.545 3.871 22.286 -1.0935 1.3431 1.7020 +33013TIP3 H254432 5.502 4.009 22.240 1.8507 1.6223 -0.5345 +33014TIP3 OH254433 0.681 8.817 2.126 -0.3590 -0.5414 -0.2499 +33014TIP3 H154434 0.716 8.902 2.149 0.4431 -0.7565 -0.6246 +33014TIP3 H254435 0.601 8.836 2.077 1.1825 0.1414 -2.7246 +33015TIP3 OH254436 4.886 8.140 20.565 -0.1077 -0.3107 0.5660 +33015TIP3 H154437 4.877 8.235 20.570 -0.2081 -0.3396 0.9486 +33015TIP3 H254438 4.797 8.109 20.546 -0.2074 -0.3767 1.1393 +33016TIP3 OH254439 1.707 5.571 1.070 -0.1632 0.3389 0.0902 +33016TIP3 H154440 1.627 5.617 1.097 1.1611 1.6846 1.8743 +33016TIP3 H254441 1.775 5.637 1.072 0.9010 -0.5581 -2.3397 +33017TIP3 OH254442 8.522 11.049 3.130 0.6438 -0.3044 -0.0582 +33017TIP3 H154443 8.486 11.018 3.213 -2.6644 -0.2402 -1.3168 +33017TIP3 H254444 8.462 11.015 3.063 1.3293 2.2408 -2.1620 +33018TIP3 OH254445 1.273 9.009 2.091 -0.1534 -0.5039 -0.1073 +33018TIP3 H154446 1.242 9.019 2.001 -1.7191 -0.0405 0.4385 +33018TIP3 H254447 1.332 8.934 2.088 1.3211 0.6381 -1.8446 +33019TIP3 OH254448 9.225 10.222 21.166 -0.2044 -0.6048 -0.2328 +33019TIP3 H154449 9.283 10.293 21.140 1.6397 -1.2275 1.8474 +33019TIP3 H254450 9.148 10.266 21.202 -0.4648 0.2599 -1.7951 +33020TIP3 OH254451 7.603 10.093 3.130 -0.7134 -0.5806 0.4363 +33020TIP3 H154452 7.636 10.047 3.053 -1.0123 -0.4529 0.2272 +33020TIP3 H254453 7.594 10.184 3.102 0.2371 -0.3076 0.9624 +33021TIP3 OH254454 2.020 4.346 0.019 -0.2709 -0.2470 1.2927 +33021TIP3 H154455 1.961 4.420 0.037 0.8331 1.3004 -0.9632 +33021TIP3 H254456 1.979 4.300 -0.054 0.3055 -0.3732 1.0485 +33022TIP3 OH254457 4.736 9.311 22.590 0.0903 -0.3058 0.1774 +33022TIP3 H154458 4.745 9.406 22.587 0.1862 -0.2807 0.9648 +33022TIP3 H254459 4.716 9.292 22.682 -0.9446 -0.9618 -0.1674 +33023TIP3 OH254460 1.068 8.847 20.188 -0.1663 -0.5114 -0.7034 +33023TIP3 H154461 1.137 8.912 20.204 -1.6722 0.7632 1.1262 +33023TIP3 H254462 0.987 8.891 20.216 -1.2845 -3.1201 0.4467 +33024TIP3 OH254463 10.527 7.426 23.243 -0.6553 0.0584 -0.3303 +33024TIP3 H154464 10.593 7.402 23.178 -0.5534 -0.6311 0.0193 +33024TIP3 H254465 10.535 7.360 23.311 -0.0526 1.3383 0.9056 +33025TIP3 OH254466 11.616 7.981 2.929 -0.0809 -0.0132 -0.0069 +33025TIP3 H154467 11.681 8.044 2.900 0.4034 -0.9514 -1.0044 +33025TIP3 H254468 11.585 7.939 2.849 -1.2027 -0.2806 0.5379 +33026TIP3 OH254469 6.196 9.535 2.155 -0.3679 0.0614 0.6495 +33026TIP3 H154470 6.142 9.572 2.226 -1.0897 -0.2495 0.2772 +33026TIP3 H254471 6.271 9.593 2.149 -1.2972 1.2608 0.3211 +33027TIP3 OH254472 5.908 4.262 1.543 -0.1555 -0.0869 -0.0600 +33027TIP3 H154473 5.914 4.216 1.627 1.0263 0.7627 0.3548 +33027TIP3 H254474 5.877 4.350 1.567 1.8400 0.7146 -0.2635 +33028TIP3 OH254475 9.217 5.845 23.162 0.2326 0.2673 -0.5510 +33028TIP3 H154476 9.209 5.756 23.196 -0.6169 0.8766 0.9348 +33028TIP3 H254477 9.244 5.833 23.071 0.1457 -1.5000 -0.3880 +33029TIP3 OH254478 3.686 2.014 20.741 0.2506 -0.2658 -0.5454 +33029TIP3 H154479 3.647 2.083 20.688 -0.9057 -0.3661 0.1488 +33029TIP3 H254480 3.612 1.961 20.770 0.7799 0.0198 1.5002 +33030TIP3 OH254481 9.354 0.588 22.958 -0.7494 0.2583 0.2191 +33030TIP3 H154482 9.422 0.633 22.907 0.9581 -0.6355 1.5792 +33030TIP3 H254483 9.291 0.656 22.980 -2.4826 0.4257 -4.3124 +33031TIP3 OH254484 4.354 0.733 1.027 0.1920 -0.1348 -0.1920 +33031TIP3 H154485 4.375 0.817 0.986 -0.2947 -0.8555 -2.0589 +33031TIP3 H254486 4.261 0.740 1.048 0.2468 -0.0615 0.0261 +33032TIP3 OH254487 10.126 3.747 1.115 -0.0959 0.0231 -0.5842 +33032TIP3 H154488 10.196 3.724 1.054 -1.4452 -0.4512 -2.0096 +33032TIP3 H254489 10.134 3.842 1.126 1.7624 -0.2346 0.5768 +33033TIP3 OH254490 1.064 4.902 1.186 -0.2066 0.0733 0.1997 +33033TIP3 H154491 1.130 4.935 1.247 -0.0752 -1.9472 1.2564 +33033TIP3 H254492 1.092 4.812 1.167 -1.0213 0.1818 -1.7630 +33034TIP3 OH254493 10.148 9.672 4.430 -0.2948 -0.4483 0.0832 +33034TIP3 H154494 10.067 9.700 4.473 0.3771 0.8927 0.5303 +33034TIP3 H254495 10.175 9.748 4.378 -0.2830 -1.5131 -1.5427 +33035TIP3 OH254496 5.340 11.064 0.230 0.3568 0.7313 -0.5852 +33035TIP3 H154497 5.293 11.059 0.313 -0.1907 -2.0368 -0.9596 +33035TIP3 H254498 5.393 10.984 0.227 0.8632 1.0708 -2.5851 +33036TIP3 OH254499 3.284 2.118 22.254 0.5527 0.2547 0.1557 +33036TIP3 H154500 3.251 2.198 22.213 -0.1805 0.2218 0.6689 +33036TIP3 H254501 3.233 2.047 22.214 0.3362 0.1565 0.6065 +33037TIP3 OH254502 4.563 7.190 22.679 -0.0082 0.5643 0.2426 +33037TIP3 H154503 4.658 7.178 22.687 0.4539 2.1365 -1.8986 +33037TIP3 H254504 4.546 7.276 22.716 0.1471 2.1121 -2.9673 +33038TIP3 OH254505 2.519 3.780 3.523 0.5925 0.1395 -0.1325 +33038TIP3 H154506 2.587 3.713 3.534 -0.9634 -1.5456 -0.3059 +33038TIP3 H254507 2.516 3.825 3.607 1.2302 -0.4328 0.2052 +33039TIP3 OH254508 6.236 8.062 3.413 -0.3680 0.0770 -0.1089 +33039TIP3 H154509 6.242 8.157 3.401 0.3362 -0.0488 -0.8184 +33039TIP3 H254510 6.248 8.050 3.508 0.4049 0.6454 -0.1213 +33040TIP3 OH254511 10.607 10.297 1.056 -0.0039 -0.4712 -0.6346 +33040TIP3 H154512 10.610 10.230 1.124 -0.7518 -0.6855 -0.8012 +33040TIP3 H254513 10.692 10.291 1.012 0.9532 0.4715 1.0125 +33041TIP3 OH254514 2.828 9.681 19.945 -0.9937 -0.3922 0.3399 +33041TIP3 H154515 2.907 9.670 19.997 -0.6536 2.6022 0.6485 +33041TIP3 H254516 2.792 9.765 19.974 -2.2496 0.1166 -2.3446 +33042TIP3 OH254517 8.421 5.955 22.693 -0.3044 -0.1902 -0.0171 +33042TIP3 H154518 8.387 6.044 22.697 -2.2296 -0.8867 0.0004 +33042TIP3 H254519 8.488 5.952 22.762 0.2951 1.4166 -0.4840 +33043TIP3 OH254520 9.910 11.180 3.905 -0.4299 -0.3126 -0.4306 +33043TIP3 H154521 9.989 11.222 3.872 0.3608 -0.7945 0.7851 +33043TIP3 H254522 9.941 11.108 3.960 -1.6173 0.5668 1.5270 +33044TIP3 OH254523 11.387 0.621 23.034 -0.1438 -0.3940 0.2898 +33044TIP3 H154524 11.431 0.625 22.949 0.1878 -0.5241 0.4536 +33044TIP3 H254525 11.421 0.695 23.083 -0.7668 0.0230 0.1099 +33045TIP3 OH254526 10.013 11.633 20.372 -0.5618 0.0104 -0.0382 +33045TIP3 H154527 10.075 11.569 20.406 -0.1780 0.0189 -0.7030 +33045TIP3 H254528 10.067 11.703 20.335 -0.9669 0.2640 -0.1702 +33046TIP3 OH254529 10.502 10.510 1.613 -0.0355 0.4650 0.0626 +33046TIP3 H154530 10.528 10.562 1.690 1.0996 1.3418 -0.8786 +33046TIP3 H254531 10.581 10.505 1.560 -0.6350 -0.6935 -0.7572 +33047TIP3 OH254532 1.911 3.097 19.318 -0.5152 -0.5445 -0.0394 +33047TIP3 H154533 1.893 3.108 19.224 1.8142 -1.9562 -0.7220 +33047TIP3 H254534 2.004 3.115 19.327 -0.2823 -2.2788 1.6685 +33048TIP3 OH254535 6.679 2.366 1.547 0.3990 0.7623 0.0299 +33048TIP3 H154536 6.756 2.312 1.531 0.2990 0.8882 -0.8941 +33048TIP3 H254537 6.672 2.423 1.471 0.1014 1.6096 0.6684 +33049TIP3 OH254538 5.946 8.788 23.136 -0.0504 -0.3947 -0.6782 +33049TIP3 H154539 5.940 8.746 23.050 -0.5646 -2.7362 0.4174 +33049TIP3 H254540 5.879 8.744 23.189 0.0972 1.1466 0.8828 +33050TIP3 OH254541 8.320 3.038 2.303 0.0069 -0.1108 -0.1629 +33050TIP3 H154542 8.350 3.005 2.388 0.4584 0.8938 0.0766 +33050TIP3 H254543 8.229 3.064 2.319 -0.0612 -0.3670 -0.1177 +33051TIP3 OH254544 1.751 4.750 0.999 -0.2150 -0.0702 -0.0436 +33051TIP3 H154545 1.731 4.684 1.066 0.4632 1.1952 1.4761 +33051TIP3 H254546 1.847 4.757 1.001 -0.3351 2.2328 1.2042 +33052TIP3 OH254547 7.717 9.809 21.528 -0.4871 -0.2641 0.0220 +33052TIP3 H154548 7.746 9.738 21.586 -1.8018 -0.1792 0.8019 +33052TIP3 H254549 7.665 9.866 21.584 -0.4367 0.6880 -0.8874 +33053TIP3 OH254550 4.755 11.494 1.265 0.5942 -0.1745 0.8905 +33053TIP3 H154551 4.725 11.580 1.296 1.2649 0.7561 -0.9264 +33053TIP3 H254552 4.821 11.467 1.330 -0.6674 -0.0347 2.2817 +33054TIP3 OH254553 3.094 9.655 1.745 0.1364 -0.7125 0.1849 +33054TIP3 H154554 3.013 9.685 1.705 -0.5072 -0.7089 1.4146 +33054TIP3 H254555 3.145 9.734 1.759 -0.4159 -0.4797 0.9912 +33055TIP3 OH254556 6.990 5.957 1.295 0.0246 0.1270 -0.3820 +33055TIP3 H154557 7.032 6.003 1.223 -0.0227 -0.5031 -0.8206 +33055TIP3 H254558 7.032 5.992 1.374 -0.4532 1.3629 -0.6625 +33056TIP3 OH254559 4.336 1.039 20.418 0.1781 0.5042 0.2403 +33056TIP3 H154560 4.392 1.054 20.343 -1.0392 0.2899 -0.7501 +33056TIP3 H254561 4.353 1.113 20.476 0.1574 1.4183 -0.8770 +33057TIP3 OH254562 4.939 7.723 23.476 -0.4790 -0.1613 0.2346 +33057TIP3 H154563 4.873 7.729 23.545 -0.4072 -0.7605 0.3635 +33057TIP3 H254564 5.010 7.779 23.507 -0.9156 0.4805 0.1005 +33058TIP3 OH254565 8.743 6.306 20.477 -0.0063 0.6870 -0.0034 +33058TIP3 H154566 8.767 6.232 20.533 1.5609 -0.2858 -1.8446 +33058TIP3 H254567 8.648 6.307 20.478 -0.0350 -0.1372 1.5504 +33059TIP3 OH254568 8.783 1.582 23.420 -0.0495 -0.6253 0.1160 +33059TIP3 H154569 8.777 1.564 23.514 -0.0124 -1.6511 -0.0679 +33059TIP3 H254570 8.697 1.557 23.385 -0.1527 -0.0068 -0.0937 +33060TIP3 OH254571 0.159 2.571 22.513 0.5846 0.2896 0.3911 +33060TIP3 H154572 0.117 2.567 22.427 0.4675 1.8088 0.3664 +33060TIP3 H254573 0.120 2.498 22.561 0.3959 -0.3711 -0.7184 +33061TIP3 OH254574 2.090 1.797 22.332 0.6042 -0.3489 0.3656 +33061TIP3 H154575 2.041 1.785 22.250 -1.9565 0.9376 1.5731 +33061TIP3 H254576 2.025 1.832 22.393 2.4356 -1.2042 2.9630 +33062TIP3 OH254577 5.519 2.110 20.711 0.1333 -0.1596 -0.2034 +33062TIP3 H154578 5.510 2.029 20.762 4.4714 -0.2826 0.7556 +33062TIP3 H254579 5.593 2.094 20.654 0.2850 2.7028 -0.9669 +33063TIP3 OH254580 4.099 9.850 2.930 -0.4291 0.2091 -0.0478 +33063TIP3 H154581 4.066 9.778 2.983 -0.9422 0.8291 0.4916 +33063TIP3 H254582 4.191 9.828 2.914 -0.4184 -0.2619 0.6251 +33064TIP3 OH254583 4.403 8.389 1.127 0.2894 -1.0675 0.2406 +33064TIP3 H154584 4.478 8.443 1.102 0.3907 -1.7928 -1.0779 +33064TIP3 H254585 4.435 8.299 1.119 -1.0277 -1.4170 -1.3776 +33065TIP3 OH254586 8.913 10.335 3.503 -0.0711 -0.3998 -0.2982 +33065TIP3 H154587 8.960 10.397 3.559 -1.5212 0.9982 -0.5495 +33065TIP3 H254588 8.831 10.380 3.482 -0.0311 -1.3130 -2.6810 +33066TIP3 OH254589 6.269 10.762 2.903 0.2331 -0.3234 -0.7831 +33066TIP3 H154590 6.362 10.760 2.927 -0.2577 0.3500 1.3626 +33066TIP3 H254591 6.247 10.671 2.885 1.6421 -0.3124 -2.8718 +33067TIP3 OH254592 4.248 8.596 0.097 0.0365 -0.2003 1.1080 +33067TIP3 H154593 4.302 8.566 0.024 -0.7238 0.7904 0.1068 +33067TIP3 H254594 4.208 8.516 0.132 1.6003 -0.8727 1.4482 +33068TIP3 OH254595 6.154 1.112 2.074 0.0582 0.0350 -0.1245 +33068TIP3 H154596 6.072 1.119 2.026 0.0104 0.2886 -0.0056 +33068TIP3 H254597 6.221 1.135 2.010 -0.0956 1.6090 0.2576 +33069TIP3 OH254598 1.211 6.715 2.795 -0.1354 0.4255 -0.9606 +33069TIP3 H154599 1.195 6.709 2.701 -0.2472 -0.2548 -0.9070 +33069TIP3 H254600 1.245 6.629 2.819 -0.5488 0.4334 -0.3034 +33070TIP3 OH254601 1.266 0.423 4.126 0.0862 -0.2022 0.2477 +33070TIP3 H154602 1.249 0.434 4.032 -2.1003 1.3647 0.7645 +33070TIP3 H254603 1.181 0.436 4.168 1.3492 1.1085 2.6023 +33071TIP3 OH254604 2.182 8.341 2.809 -0.2465 -0.2693 0.2584 +33071TIP3 H154605 2.230 8.262 2.836 0.2367 0.2647 1.0058 +33071TIP3 H254606 2.247 8.411 2.815 -1.3181 0.6349 2.1618 +33072TIP3 OH254607 10.918 11.126 2.737 0.1467 -1.0027 -0.3318 +33072TIP3 H154608 10.905 11.080 2.820 0.5124 -0.7165 -0.1120 +33072TIP3 H254609 10.966 11.205 2.761 -0.6191 -0.4133 -0.6738 +33073TIP3 OH254610 9.150 4.014 20.557 0.1227 0.5357 0.8158 +33073TIP3 H154611 9.134 3.957 20.482 -0.1760 1.7926 -0.1189 +33073TIP3 H254612 9.133 3.959 20.634 -0.6816 -0.4630 -0.0489 +33074TIP3 OH254613 1.429 2.371 1.358 0.6756 -0.3027 0.4636 +33074TIP3 H154614 1.341 2.371 1.395 0.8407 -1.7918 0.9161 +33074TIP3 H254615 1.417 2.402 1.268 -0.7715 -3.0182 -0.3947 +33075TIP3 OH254616 0.493 5.936 0.189 0.0759 0.0707 0.2130 +33075TIP3 H154617 0.530 5.872 0.128 -0.9149 1.4564 -1.9939 +33075TIP3 H254618 0.439 5.884 0.248 1.3378 -1.3768 0.1816 +33076TIP3 OH254619 5.200 9.952 2.605 0.2990 0.1730 -0.4835 +33076TIP3 H154620 5.230 10.018 2.542 1.1741 -0.2414 -0.5252 +33076TIP3 H254621 5.280 9.928 2.653 -0.1013 -0.5077 -0.1533 +33077TIP3 OH254622 2.137 2.637 2.870 -1.1191 -0.0823 -0.3422 +33077TIP3 H154623 2.090 2.620 2.952 -4.4168 0.4973 -1.9407 +33077TIP3 H254624 2.182 2.719 2.885 -1.7844 0.0883 0.8775 +33078TIP3 OH254625 8.950 0.302 22.324 0.4172 -0.4203 -0.2759 +33078TIP3 H154626 8.957 0.396 22.312 -1.5588 -0.3355 -1.2310 +33078TIP3 H254627 8.938 0.290 22.418 -1.2735 0.4854 -0.3450 +33079TIP3 OH254628 0.962 1.374 0.688 0.6527 -0.0792 0.3573 +33079TIP3 H154629 0.933 1.411 0.604 -0.1929 0.5234 0.9000 +33079TIP3 H254630 1.017 1.299 0.663 2.9473 1.8347 -0.7986 +33080TIP3 OH254631 6.403 11.550 20.933 0.2455 1.0002 0.8770 +33080TIP3 H154632 6.362 11.622 20.887 -1.7835 0.4236 1.6513 +33080TIP3 H254633 6.441 11.589 21.012 -1.9136 1.1372 1.9285 +33081TIP3 OH254634 6.019 10.574 20.408 -0.2909 -0.3209 0.1704 +33081TIP3 H154635 5.924 10.584 20.412 -0.2509 -0.2438 1.6576 +33081TIP3 H254636 6.050 10.651 20.361 -1.0419 -1.0713 -1.6416 +33082TIP3 OH254637 10.703 1.852 22.242 -0.1789 0.1005 -0.1201 +33082TIP3 H154638 10.769 1.793 22.207 -0.1581 0.1528 -0.1690 +33082TIP3 H254639 10.733 1.940 22.216 -1.1620 0.0223 -1.6781 +33083TIP3 OH254640 6.699 9.637 0.281 -0.2238 -0.0717 0.5131 +33083TIP3 H154641 6.661 9.661 0.197 0.2792 -0.3080 0.2102 +33083TIP3 H254642 6.717 9.720 0.324 0.3897 0.0827 -0.0208 +33084TIP3 OH254643 9.963 10.966 23.418 0.1309 -0.0515 0.5585 +33084TIP3 H154644 9.895 10.920 23.467 -1.6480 2.5246 0.7367 +33084TIP3 H254645 9.994 11.034 23.478 0.8338 0.5959 -0.4944 +33085TIP3 OH254646 5.057 7.652 4.194 -0.0036 -0.3257 0.1553 +33085TIP3 H154647 4.999 7.702 4.250 -0.6906 -0.3308 -0.5301 +33085TIP3 H254648 4.999 7.589 4.151 0.5987 -0.6773 -0.1437 +33086TIP3 OH254649 1.276 10.163 21.512 0.2555 0.0639 0.5042 +33086TIP3 H154650 1.184 10.181 21.494 -0.2831 -1.6004 1.5051 +33086TIP3 H254651 1.322 10.195 21.433 -1.1075 1.1613 0.1150 +33087TIP3 OH254652 5.328 9.790 2.292 -0.0934 -0.5217 -0.2072 +33087TIP3 H154653 5.361 9.872 2.328 0.5871 -0.9895 0.2714 +33087TIP3 H254654 5.383 9.723 2.332 -0.6721 -1.2157 -0.5499 +33088TIP3 OH254655 6.709 8.322 20.749 0.7883 -0.1907 -1.0634 +33088TIP3 H154656 6.759 8.377 20.809 -0.3545 -1.4395 1.1567 +33088TIP3 H254657 6.773 8.294 20.683 1.4360 3.6410 -2.3091 +33089TIP3 OH254658 11.431 5.074 1.990 0.4340 0.1912 0.0603 +33089TIP3 H154659 11.516 5.035 1.968 -0.0613 -1.4895 1.0069 +33089TIP3 H254660 11.425 5.150 1.932 2.6884 0.5152 0.1348 +33090TIP3 OH254661 4.873 2.483 21.767 -0.3771 1.0529 0.6344 +33090TIP3 H154662 4.814 2.429 21.819 0.3830 0.3233 0.7656 +33090TIP3 H254663 4.816 2.539 21.715 -1.1855 0.1583 0.5379 +33091TIP3 OH254664 5.316 7.446 22.235 0.2773 0.5050 -0.5402 +33091TIP3 H154665 5.387 7.448 22.300 -0.1991 0.5347 -0.0119 +33091TIP3 H254666 5.236 7.444 22.288 -0.0993 -0.8616 -1.1131 +33092TIP3 OH254667 3.591 9.246 20.192 -0.0652 -0.8098 -0.0313 +33092TIP3 H154668 3.579 9.334 20.156 0.3601 -0.4733 0.6347 +33092TIP3 H254669 3.590 9.259 20.287 -0.3470 -1.5711 0.0695 +33093TIP3 OH254670 8.672 8.762 22.422 -0.1708 -0.1191 0.4299 +33093TIP3 H154671 8.724 8.746 22.343 0.0937 0.6688 0.4283 +33093TIP3 H254672 8.731 8.744 22.495 -0.6972 -1.7553 0.4773 +33094TIP3 OH254673 5.616 4.267 4.661 -0.2365 -0.0462 0.2096 +33094TIP3 H154674 5.675 4.205 4.619 -2.9714 -1.1855 -2.3543 +33094TIP3 H254675 5.633 4.350 4.616 0.4815 0.0325 0.6139 +33095TIP3 OH254676 10.172 7.859 22.536 -0.6197 0.1333 -0.2538 +33095TIP3 H154677 10.227 7.926 22.495 -0.7035 0.9385 0.9077 +33095TIP3 H254678 10.164 7.887 22.627 0.2682 -2.0630 0.5540 +33096TIP3 OH254679 2.305 7.065 22.449 -0.5370 -0.3671 0.0265 +33096TIP3 H154680 2.391 7.045 22.413 -0.4016 1.6517 -0.9351 +33096TIP3 H254681 2.321 7.133 22.514 -1.3669 -0.2994 0.1757 +33097TIP3 OH254682 9.802 0.700 21.988 0.2492 0.3392 -0.7154 +33097TIP3 H154683 9.762 0.784 21.962 -0.3243 -0.3515 -2.1730 +33097TIP3 H254684 9.732 0.636 21.976 1.3565 -0.6898 -1.9353 +33098TIP3 OH254685 9.175 3.973 1.034 -0.2700 -0.6523 -0.4079 +33098TIP3 H154686 9.161 3.886 1.073 -0.0483 -0.7558 -0.5526 +33098TIP3 H254687 9.088 4.012 1.028 -0.2503 -0.3921 0.7496 +33099TIP3 OH254688 3.661 8.272 2.168 0.0663 0.0829 -0.3672 +33099TIP3 H154689 3.659 8.353 2.117 -2.7862 0.6388 0.4696 +33099TIP3 H254690 3.677 8.300 2.258 -1.2152 -0.2449 -0.0304 +33100TIP3 OH254691 3.113 7.195 23.056 0.3052 -0.4220 0.0396 +33100TIP3 H154692 3.126 7.285 23.088 -2.0136 0.0996 -0.3382 +33100TIP3 H254693 3.133 7.200 22.962 -0.0160 -0.2521 -0.0199 +33101TIP3 OH254694 10.033 0.261 21.644 0.9599 0.2702 0.3238 +33101TIP3 H154695 10.020 0.231 21.734 -1.0563 -0.5402 -0.1991 +33101TIP3 H254696 10.074 0.347 21.654 -2.7223 2.0360 2.2108 +33102TIP3 OH254697 5.360 5.804 1.803 -0.0500 0.1624 0.0099 +33102TIP3 H154698 5.303 5.866 1.757 -2.0912 -2.0480 -0.6415 +33102TIP3 H254699 5.404 5.757 1.733 0.6594 0.1458 0.4652 +33103TIP3 OH254700 0.480 1.930 19.790 -0.6091 0.0757 -0.1082 +33103TIP3 H154701 0.475 1.959 19.699 -1.0926 2.3056 0.5683 +33103TIP3 H254702 0.500 2.009 19.840 0.2791 -1.1876 1.6927 +33104TIP3 OH254703 2.699 3.047 20.597 -0.6287 0.8877 0.1171 +33104TIP3 H154704 2.742 3.004 20.671 -0.7240 0.8254 0.1368 +33104TIP3 H254705 2.616 3.000 20.587 0.6035 -1.0211 -1.8620 +33105TIP3 OH254706 4.100 0.085 23.394 -0.1701 -0.4243 -0.1371 +33105TIP3 H154707 4.117 0.163 23.341 -0.9386 -1.1133 -1.4596 +33105TIP3 H254708 4.072 0.119 23.479 1.2260 0.7108 -0.1011 +33106TIP3 OH254709 3.017 4.941 20.005 0.0801 -0.3935 -0.5264 +33106TIP3 H154710 3.052 4.871 20.061 -1.4701 -0.7147 0.0964 +33106TIP3 H254711 2.930 4.910 19.980 -1.0796 1.7035 0.5893 +33107TIP3 OH254712 10.896 3.286 2.603 -0.1729 0.7261 -0.0115 +33107TIP3 H154713 10.833 3.214 2.610 1.9127 -1.2024 0.1866 +33107TIP3 H254714 10.926 3.300 2.692 2.7350 -1.4324 -0.4866 +33108TIP3 OH254715 7.054 5.371 2.969 -0.3834 -0.0237 -0.2554 +33108TIP3 H154716 6.974 5.357 2.917 -1.3334 -0.9402 1.3758 +33108TIP3 H254717 7.023 5.414 3.048 1.1013 1.7066 -0.5578 +33109TIP3 OH254718 10.458 3.997 3.857 -0.8186 -0.0985 -0.2649 +33109TIP3 H154719 10.374 3.952 3.863 -0.1715 -1.6276 -1.6977 +33109TIP3 H254720 10.518 3.942 3.907 -0.3522 0.0916 -0.6075 +33110TIP3 OH254721 0.255 9.496 22.587 -0.3339 0.3314 -0.2060 +33110TIP3 H154722 0.310 9.556 22.637 -0.0093 1.0094 -1.3311 +33110TIP3 H254723 0.305 9.479 22.507 0.0427 -2.2909 0.5172 +33111TIP3 OH254724 1.752 3.410 19.619 -0.1581 0.8046 0.2221 +33111TIP3 H154725 1.756 3.320 19.586 -0.6540 1.3885 -1.5485 +33111TIP3 H254726 1.664 3.440 19.598 -0.2342 1.4936 1.4270 +33112TIP3 OH254727 0.714 9.039 23.268 0.0856 -0.7330 0.3279 +33112TIP3 H154728 0.783 9.080 23.320 1.9259 -1.2585 -1.5504 +33112TIP3 H254729 0.717 8.947 23.293 0.0708 -0.7496 0.2677 +33113TIP3 OH254730 11.681 2.568 19.690 -0.0850 -0.2925 -0.2120 +33113TIP3 H154731 11.648 2.499 19.632 -0.1082 1.1331 -1.9672 +33113TIP3 H254732 11.749 2.612 19.640 -0.8764 1.7274 0.3686 +33114TIP3 OH254733 10.753 11.352 23.508 -0.0765 0.1982 0.2649 +33114TIP3 H154734 10.726 11.319 23.593 -0.2891 -0.0413 0.1032 +33114TIP3 H254735 10.835 11.399 23.526 0.4342 -0.7280 0.4293 +33115TIP3 OH254736 1.025 3.862 22.844 0.3994 -0.0937 0.6859 +33115TIP3 H154737 1.035 3.950 22.879 1.8662 0.0835 -0.1081 +33115TIP3 H254738 1.044 3.870 22.751 -2.0554 -0.8082 0.0737 +33116TIP3 OH254739 6.628 9.152 0.407 0.4868 0.1760 0.4240 +33116TIP3 H154740 6.589 9.232 0.372 0.7844 0.2346 0.2307 +33116TIP3 H254741 6.695 9.182 0.468 0.1956 0.0734 0.8016 +33117TIP3 OH254742 10.230 6.391 22.169 -0.5618 0.4112 -0.4539 +33117TIP3 H154743 10.179 6.472 22.171 0.9220 1.4349 -1.3030 +33117TIP3 H254744 10.312 6.413 22.213 0.0847 -0.4473 -1.1764 +33118TIP3 OH254745 8.198 4.783 21.612 -0.1432 0.9862 -0.0332 +33118TIP3 H154746 8.215 4.714 21.548 1.5005 0.6093 0.7500 +33118TIP3 H254747 8.166 4.737 21.689 1.0604 1.0338 0.5308 +33119TIP3 OH254748 9.014 6.799 21.643 0.0690 -0.0170 0.5278 +33119TIP3 H154749 9.059 6.715 21.633 -1.7187 -1.0407 0.7220 +33119TIP3 H254750 8.946 6.782 21.708 -2.3119 0.7013 -1.6148 +33120TIP3 OH254751 6.961 10.263 4.216 -1.0132 0.2242 -0.0432 +33120TIP3 H154752 6.933 10.330 4.154 2.6314 0.5318 -1.5853 +33120TIP3 H254753 6.913 10.185 4.190 -1.8955 1.1207 -1.2233 +33121TIP3 OH254754 7.047 3.823 1.079 -0.0081 -0.1596 0.5948 +33121TIP3 H154755 7.135 3.850 1.106 -0.1496 -0.1791 1.0846 +33121TIP3 H254756 7.011 3.779 1.156 -0.8068 0.7057 0.7390 +33122TIP3 OH254757 1.692 5.580 23.081 -0.1845 -0.3217 0.4509 +33122TIP3 H154758 1.666 5.505 23.028 -0.8111 -0.2190 0.5990 +33122TIP3 H254759 1.660 5.559 23.169 2.1886 -1.1916 1.1758 +33123TIP3 OH254760 7.979 6.515 20.214 -0.1329 0.9439 -0.4202 +33123TIP3 H154761 7.937 6.436 20.179 0.9638 0.4050 -0.5534 +33123TIP3 H254762 8.005 6.490 20.303 0.9748 0.8621 -0.7574 +33124TIP3 OH254763 7.007 7.899 20.297 0.2425 -0.5479 -0.2341 +33124TIP3 H154764 6.922 7.930 20.330 0.8846 -0.3263 1.2684 +33124TIP3 H254765 6.984 7.846 20.220 -1.2583 -0.4644 0.1183 +33125TIP3 OH254766 5.135 4.827 2.561 -0.2673 0.3829 -0.6407 +33125TIP3 H154767 5.090 4.745 2.582 -2.1157 1.6273 0.5963 +33125TIP3 H254768 5.069 4.895 2.573 1.8820 2.3619 1.3393 +33126TIP3 OH254769 0.065 6.868 19.873 -0.4591 -0.0240 -0.3598 +33126TIP3 H154770 0.078 6.806 19.802 0.0461 1.8181 -1.9594 +33126TIP3 H254771 -0.010 6.834 19.922 0.9576 -2.8879 0.0427 +33127TIP3 OH254772 3.319 6.648 1.247 -0.2513 -0.4420 0.5484 +33127TIP3 H154773 3.336 6.604 1.164 0.5696 0.3191 0.2995 +33127TIP3 H254774 3.306 6.740 1.224 -1.1851 -0.4081 1.1422 +33128TIP3 OH254775 9.337 11.334 3.505 0.4366 0.0776 0.2941 +33128TIP3 H154776 9.286 11.266 3.462 -0.7040 1.3226 -0.4041 +33128TIP3 H254777 9.404 11.358 3.441 -0.5272 1.1093 -0.3554 +33129TIP3 OH254778 5.102 7.999 3.257 0.0192 0.1850 0.4664 +33129TIP3 H154779 5.103 8.051 3.337 0.3416 0.0709 0.5385 +33129TIP3 H254780 5.042 8.045 3.198 0.2982 0.6309 0.5300 +33130TIP3 OH254781 9.454 0.612 21.862 -0.2000 -0.2897 0.2854 +33130TIP3 H154782 9.417 0.542 21.809 2.0325 0.5341 -2.6204 +33130TIP3 H254783 9.407 0.691 21.835 -0.7552 -0.1958 1.4531 +33131TIP3 OH254784 6.602 1.051 11.665 -0.0170 -0.4416 0.2084 +33131TIP3 H154785 6.536 1.119 11.670 -1.0614 -1.4672 0.9614 +33131TIP3 H254786 6.681 1.096 11.635 -1.2312 0.6841 -1.4584 +33132TIP3 OH254787 2.719 3.617 23.216 0.3564 -0.0167 -0.0812 +33132TIP3 H154788 2.722 3.638 23.309 1.7219 0.6870 -0.2642 +33132TIP3 H254789 2.754 3.528 23.211 1.5648 0.4411 -0.0427 +33133TIP3 OH254790 0.840 10.711 22.934 -0.0503 0.1095 -0.2474 +33133TIP3 H154791 0.845 10.631 22.881 -1.1374 0.1765 -0.4693 +33133TIP3 H254792 0.929 10.746 22.933 -0.1964 0.6212 -2.8492 +33134TIP3 OH254793 11.635 2.475 0.979 -0.4788 0.5891 -0.2307 +33134TIP3 H154794 11.560 2.499 0.925 -1.3924 -1.1719 0.1517 +33134TIP3 H254795 11.694 2.429 0.919 -0.5653 0.3959 -0.1724 +33135TIP3 OH254796 11.249 4.189 23.046 0.1976 0.2232 0.5267 +33135TIP3 H154797 11.337 4.193 23.083 2.0121 0.8657 -3.3370 +33135TIP3 H254798 11.239 4.099 23.015 -0.3653 0.2584 0.5840 +33136TIP3 OH254799 1.997 2.321 22.463 0.1748 -0.2585 0.1710 +33136TIP3 H154800 1.950 2.365 22.392 0.4402 1.2879 0.9221 +33136TIP3 H254801 1.927 2.296 22.525 0.2364 1.8090 1.1624 +33137TIP3 OH254802 8.297 5.934 21.848 0.1718 -0.6461 -0.5590 +33137TIP3 H154803 8.273 5.860 21.905 0.0985 -0.5156 -0.4211 +33137TIP3 H254804 8.233 5.931 21.777 -0.3703 -0.1762 -0.0882 +33138TIP3 OH254805 0.149 0.571 3.037 -0.0275 0.0189 -0.3725 +33138TIP3 H154806 0.097 0.646 3.008 -0.4053 -0.4694 -0.9828 +33138TIP3 H254807 0.233 0.609 3.062 0.2669 0.5038 -1.9461 +33139TIP3 OH254808 8.914 6.894 1.472 0.4181 -0.2820 0.2442 +33139TIP3 H154809 8.824 6.894 1.505 -0.0687 0.3948 -0.9998 +33139TIP3 H254810 8.907 6.932 1.384 2.0612 0.6530 0.4826 +33140TIP3 OH254811 5.169 7.740 20.994 -0.0962 -0.7199 0.2129 +33140TIP3 H154812 5.134 7.798 21.063 0.9687 -0.4334 0.5240 +33140TIP3 H254813 5.193 7.660 21.041 -1.2483 -1.3171 -0.1669 +33141TIP3 OH254814 8.386 7.999 4.081 -0.2975 0.3002 -0.3325 +33141TIP3 H154815 8.479 7.989 4.060 -0.0372 -0.0943 0.9350 +33141TIP3 H254816 8.357 8.072 4.026 0.9461 0.9219 -0.2038 +33142TIP3 OH254817 10.373 11.309 23.062 -0.7919 0.0384 0.1121 +33142TIP3 H154818 10.361 11.340 23.152 1.0066 1.8391 -0.2024 +33142TIP3 H254819 10.422 11.227 23.071 0.7105 0.9710 0.7561 +33143TIP3 OH254820 6.722 0.427 1.327 -0.1101 0.0692 -0.0728 +33143TIP3 H154821 6.814 0.428 1.351 -0.4972 -0.8652 1.7143 +33143TIP3 H254822 6.707 0.339 1.292 -0.3947 0.0760 0.0249 +33144TIP3 OH254823 10.279 9.498 1.637 -0.1919 -0.2239 -0.3031 +33144TIP3 H154824 10.203 9.441 1.647 -0.6977 0.0503 -2.1452 +33144TIP3 H254825 10.257 9.577 1.686 0.2870 -1.3239 1.8193 +33145TIP3 OH254826 1.534 7.757 22.758 -0.1535 0.1197 0.1295 +33145TIP3 H154827 1.448 7.727 22.787 -1.0825 -0.0502 -2.4990 +33145TIP3 H254828 1.517 7.842 22.717 1.1594 0.6548 0.6434 +33146TIP3 OH254829 5.982 3.572 21.975 -0.0330 -0.5699 0.2325 +33146TIP3 H154830 5.970 3.666 21.991 0.6940 -0.6553 1.4586 +33146TIP3 H254831 6.022 3.567 21.888 -0.3315 0.2403 0.0395 +33147TIP3 OH254832 0.089 9.511 23.106 0.1017 -0.2031 -0.5846 +33147TIP3 H154833 0.133 9.441 23.154 -0.8350 -0.2806 0.1960 +33147TIP3 H254834 0.089 9.586 23.167 -2.6054 -0.7997 0.3194 +33148TIP3 OH254835 4.847 9.766 3.399 -0.4734 0.6147 -0.5447 +33148TIP3 H154836 4.898 9.693 3.364 -0.1941 0.3730 0.3521 +33148TIP3 H254837 4.771 9.725 3.440 -0.8391 0.9030 -0.9205 +33149TIP3 OH254838 9.581 6.599 2.380 -0.3210 -0.0435 -0.2752 +33149TIP3 H154839 9.662 6.645 2.403 -0.0746 -0.4812 -0.2566 +33149TIP3 H254840 9.603 6.506 2.389 -1.1084 -0.1465 0.6661 +33150TIP3 OH254841 10.984 5.188 11.424 0.0072 0.5039 -0.3810 +33150TIP3 H154842 11.054 5.150 11.478 -0.3343 -1.2892 -1.1274 +33150TIP3 H254843 11.029 5.234 11.354 0.4556 -0.4312 -0.7170 +33151TIP3 OH254844 2.453 7.448 1.970 -1.0376 -0.4789 -0.6771 +33151TIP3 H154845 2.385 7.402 1.922 -0.6123 -0.6655 -1.1066 +33151TIP3 H254846 2.434 7.541 1.955 -1.1941 -0.5300 -0.7987 +33152TIP3 OH254847 9.151 3.327 22.469 -0.0971 0.2297 0.2385 +33152TIP3 H154848 9.240 3.363 22.473 0.2807 -0.5058 -1.0161 +33152TIP3 H254849 9.118 3.352 22.383 -0.0449 -1.8296 -0.4474 +33153TIP3 OH254850 7.467 11.437 19.831 -0.2307 0.2915 0.3866 +33153TIP3 H154851 7.458 11.485 19.914 -1.9525 -1.2560 1.1625 +33153TIP3 H254852 7.474 11.506 19.765 2.6335 1.5912 1.8788 +33154TIP3 OH254853 5.956 1.086 22.359 0.0607 0.2178 0.1098 +33154TIP3 H154854 6.028 1.046 22.407 0.5800 0.2614 -0.6200 +33154TIP3 H254855 5.998 1.150 22.301 -0.5831 0.4146 -0.1499 +33155TIP3 OH254856 3.398 10.140 19.665 0.2618 -0.6603 0.2154 +33155TIP3 H154857 3.311 10.102 19.655 -0.7599 1.5595 0.0835 +33155TIP3 H254858 3.436 10.134 19.578 -0.3935 -0.2541 -0.1113 +33156TIP3 OH254859 2.406 0.605 21.005 -0.3020 -0.1119 0.3379 +33156TIP3 H154860 2.455 0.687 21.015 0.2570 -0.6318 2.2389 +33156TIP3 H254861 2.429 0.574 20.918 0.2773 1.2344 -0.0163 +33157TIP3 OH254862 7.026 9.685 3.457 -0.5174 0.4748 0.0872 +33157TIP3 H154863 7.054 9.701 3.547 -0.6444 -0.6435 0.3385 +33157TIP3 H254864 7.046 9.593 3.441 -0.9338 0.5347 -0.8747 +33158TIP3 OH254865 0.448 10.654 0.280 0.2725 0.1705 -0.1313 +33158TIP3 H154866 0.525 10.686 0.327 -0.0839 3.1836 -1.3486 +33158TIP3 H254867 0.474 10.652 0.188 -0.6308 -0.3218 -0.3918 +33159TIP3 OH254868 2.640 3.144 4.438 0.7764 -0.4058 -0.6669 +33159TIP3 H154869 2.591 3.072 4.399 -0.3884 -0.4788 0.8046 +33159TIP3 H254870 2.609 3.147 4.529 1.7086 1.1576 -0.3596 +33160TIP3 OH254871 3.150 2.242 1.727 0.0084 -0.4590 -0.1882 +33160TIP3 H154872 3.066 2.200 1.741 -0.0767 0.0092 0.8212 +33160TIP3 H254873 3.142 2.327 1.771 0.7435 -0.0858 -0.7473 +33161TIP3 OH254874 5.570 9.337 20.517 -0.0431 1.1656 -0.9627 +33161TIP3 H154875 5.591 9.421 20.559 -0.0720 0.3211 0.8134 +33161TIP3 H254876 5.491 9.307 20.561 0.9485 -0.6258 -0.2846 +33162TIP3 OH254877 1.686 2.139 19.676 0.2039 -0.2379 0.1013 +33162TIP3 H154878 1.719 2.217 19.720 2.2564 -0.1912 -1.4066 +33162TIP3 H254879 1.749 2.070 19.698 -0.1942 -0.8571 -0.6358 +33163TIP3 OH254880 8.121 9.367 23.338 -0.0697 0.0515 0.1156 +33163TIP3 H154881 8.158 9.316 23.266 0.3994 0.2483 0.2102 +33163TIP3 H254882 8.153 9.456 23.323 -2.4267 0.7645 -1.1307 +33164TIP3 OH254883 6.055 6.107 23.269 -0.0328 -0.3512 0.0812 +33164TIP3 H154884 6.097 6.071 23.347 1.3706 -2.2768 -1.4697 +33164TIP3 H254885 6.122 6.164 23.230 -0.7076 0.5613 0.2262 +33165TIP3 OH254886 4.262 5.792 22.474 0.5987 -0.3397 -0.8437 +33165TIP3 H154887 4.339 5.770 22.525 2.1697 3.0766 -1.4490 +33165TIP3 H254888 4.285 5.769 22.384 1.3705 1.4883 -1.1578 +33166TIP3 OH254889 8.167 1.212 3.325 0.5362 -0.4264 0.2230 +33166TIP3 H154890 8.125 1.251 3.402 -0.3119 0.0418 -0.4580 +33166TIP3 H254891 8.095 1.192 3.266 1.1917 -0.5382 -0.5580 +33167TIP3 OH254892 9.163 9.050 21.491 -0.5726 -0.5110 -0.6889 +33167TIP3 H154893 9.188 8.977 21.434 -0.5664 -1.2337 0.2107 +33167TIP3 H254894 9.172 9.015 21.579 -0.2028 0.7122 -0.2272 +33168TIP3 OH254895 0.754 10.023 20.029 0.1356 0.2977 0.3185 +33168TIP3 H154896 0.765 9.993 20.119 -0.1161 -0.1501 0.2035 +33168TIP3 H254897 0.764 9.944 19.976 -0.0502 0.5006 -0.0229 +33169TIP3 OH254898 0.620 6.101 3.472 -1.2737 -0.4172 0.0845 +33169TIP3 H154899 0.637 6.008 3.456 0.0865 -0.0512 -0.6974 +33169TIP3 H254900 0.659 6.117 3.558 -0.5935 -0.3474 -0.2312 +33170TIP3 OH254901 7.835 3.798 20.529 -0.0804 0.4129 0.2020 +33170TIP3 H154902 7.753 3.847 20.532 -0.5903 -0.2436 -1.6747 +33170TIP3 H254903 7.891 3.849 20.471 -0.1558 -0.4968 -0.7095 +33171TIP3 OH254904 9.300 6.881 21.480 -0.9395 -0.4308 0.0237 +33171TIP3 H154905 9.393 6.897 21.464 -1.3351 1.3382 -0.6879 +33171TIP3 H254906 9.267 6.964 21.515 -1.7202 -1.8364 2.9132 +33172TIP3 OH254907 8.565 1.771 2.742 -0.3391 0.8055 0.0540 +33172TIP3 H154908 8.602 1.683 2.735 0.2124 1.0261 0.1557 +33172TIP3 H254909 8.521 1.786 2.659 0.4861 0.8502 -0.3777 +33173TIP3 OH254910 7.898 2.918 20.387 -0.1328 -0.1782 -0.2889 +33173TIP3 H154911 7.938 2.930 20.301 0.4695 -0.8343 -0.1022 +33173TIP3 H254912 7.949 2.975 20.445 -0.8538 0.6541 -0.4390 +33174TIP3 OH254913 1.736 4.009 1.528 -0.4437 0.1590 -0.1106 +33174TIP3 H154914 1.659 4.043 1.574 -1.6168 -0.0936 -1.7861 +33174TIP3 H254915 1.714 3.918 1.510 0.2597 0.0826 -0.6033 +33175TIP3 OH254916 0.839 3.875 20.770 -0.1594 -0.0743 0.2380 +33175TIP3 H154917 0.786 3.945 20.809 -0.8525 -0.3474 -0.1911 +33175TIP3 H254918 0.829 3.801 20.831 0.6305 0.2061 0.7304 +33176TIP3 OH254919 10.075 8.855 21.759 -0.0629 0.0828 -0.4200 +33176TIP3 H154920 9.982 8.876 21.767 -0.1522 -0.2871 -0.4975 +33176TIP3 H254921 10.088 8.776 21.812 0.0513 -0.3132 -1.0257 +33177TIP3 OH254922 8.344 5.908 0.274 -0.4939 0.1934 0.0213 +33177TIP3 H154923 8.432 5.904 0.236 -0.1104 2.0681 0.5804 +33177TIP3 H254924 8.286 5.875 0.205 0.4654 0.7349 -1.0799 +33178TIP3 OH254925 9.267 6.114 3.647 0.4712 -0.1043 0.1405 +33178TIP3 H154926 9.346 6.124 3.700 0.8891 -1.6661 -0.1640 +33178TIP3 H254927 9.272 6.026 3.611 -1.8023 -0.5858 0.7825 +33179TIP3 OH254928 8.157 0.332 2.322 0.2393 0.5506 0.6190 +33179TIP3 H154929 8.207 0.308 2.400 0.1941 -1.1352 0.1732 +33179TIP3 H254930 8.067 0.306 2.342 0.4187 -0.9532 -0.3789 +33180TIP3 OH254931 8.444 4.899 2.982 0.0392 0.8950 0.1076 +33180TIP3 H154932 8.513 4.862 2.928 -0.7585 -2.2376 1.0141 +33180TIP3 H254933 8.367 4.844 2.964 -0.9668 1.4018 2.4201 +33181TIP3 OH254934 10.796 7.914 23.564 -0.4819 -0.2118 -0.2239 +33181TIP3 H154935 10.824 7.979 23.499 -1.2267 0.8209 0.4597 +33181TIP3 H254936 10.819 7.829 23.525 -0.2531 0.4176 -1.4993 +33182TIP3 OH254937 0.985 3.799 3.385 -0.2729 0.6441 0.5528 +33182TIP3 H154938 1.011 3.869 3.325 -0.5536 0.2505 -0.0374 +33182TIP3 H254939 0.957 3.844 3.464 1.7771 1.1317 1.0774 +33183TIP3 OH254940 2.386 1.821 22.966 -0.5667 0.4977 -0.0435 +33183TIP3 H154941 2.465 1.769 22.974 -1.0406 -0.4751 -1.3471 +33183TIP3 H254942 2.324 1.764 22.920 -1.2508 2.0527 -1.1460 +33184TIP3 OH254943 3.727 9.350 2.761 0.2067 -0.1354 -0.5316 +33184TIP3 H154944 3.784 9.298 2.817 -0.6342 -0.4806 0.0262 +33184TIP3 H254945 3.751 9.441 2.781 1.8120 -0.2670 -1.6489 +33185TIP3 OH254946 9.067 7.606 20.547 0.0215 -0.2880 -0.1966 +33185TIP3 H154947 9.127 7.549 20.499 -0.2071 -0.1807 -0.6197 +33185TIP3 H254948 9.097 7.694 20.527 -0.4068 -0.2269 -0.5973 +33186TIP3 OH254949 9.917 4.045 1.602 -0.1942 0.1900 -0.3550 +33186TIP3 H154950 9.983 4.063 1.535 -0.1313 -1.1220 -0.6714 +33186TIP3 H254951 9.933 3.954 1.628 -1.1721 0.2075 0.3769 +33187TIP3 OH254952 8.439 1.861 3.556 0.1069 -0.0912 -0.1772 +33187TIP3 H154953 8.384 1.816 3.620 -1.9115 2.3396 -0.0340 +33187TIP3 H254954 8.509 1.901 3.609 -1.1326 1.2870 0.5009 +33188TIP3 OH254955 4.874 6.605 0.926 0.6525 -0.0454 -0.3382 +33188TIP3 H154956 4.921 6.557 0.857 2.3181 -0.7099 1.1683 +33188TIP3 H254957 4.874 6.545 1.001 0.3237 1.2580 0.7400 +33189TIP3 OH254958 2.145 8.481 1.327 0.9477 -0.9756 -0.2567 +33189TIP3 H154959 2.151 8.565 1.373 -1.4026 -0.3355 -1.0062 +33189TIP3 H254960 2.178 8.417 1.390 -0.0363 0.1550 1.4873 +33190TIP3 OH254961 5.720 5.410 19.702 -0.1723 0.1140 0.6662 +33190TIP3 H154962 5.688 5.477 19.642 0.3329 0.3025 0.6035 +33190TIP3 H254963 5.815 5.416 19.696 -0.0799 0.8473 2.2747 +33191TIP3 OH254964 3.462 5.950 22.582 0.1677 0.2337 0.9408 +33191TIP3 H154965 3.544 5.931 22.628 0.6335 1.2238 0.5606 +33191TIP3 H254966 3.482 5.937 22.490 0.2673 1.6293 0.7377 +33192TIP3 OH254967 2.494 6.907 23.519 -0.2650 0.3375 -0.1150 +33192TIP3 H154968 2.559 6.951 23.574 0.4966 -0.2352 -0.5572 +33192TIP3 H254969 2.506 6.945 23.432 0.3595 -0.7039 -0.4893 +33193TIP3 OH254970 7.034 8.649 4.113 0.3955 -0.7282 0.3312 +33193TIP3 H154971 6.980 8.570 4.112 -2.8287 1.2858 0.4944 +33193TIP3 H254972 7.049 8.667 4.206 -0.4190 -0.1974 0.3633 +33194TIP3 OH254973 8.496 6.110 23.058 -0.3806 -0.0261 0.0479 +33194TIP3 H154974 8.569 6.053 23.032 0.1943 0.5246 0.4191 +33194TIP3 H254975 8.534 6.198 23.062 -1.3185 0.4336 -0.7731 +33195TIP3 OH254976 0.912 3.490 23.548 0.1129 0.3908 0.0022 +33195TIP3 H154977 0.930 3.446 23.465 0.8588 -1.3597 1.0187 +33195TIP3 H254978 0.825 3.527 23.538 0.0950 -0.0099 -1.4695 +33196TIP3 OH254979 11.441 3.004 0.111 -0.0582 0.4759 0.1528 +33196TIP3 H154980 11.463 3.096 0.129 0.7948 0.2011 0.5870 +33196TIP3 H254981 11.500 2.954 0.167 -0.0177 -0.3528 -0.6001 +33197TIP3 OH254982 7.584 2.425 22.630 -0.2788 0.5289 -0.0278 +33197TIP3 H154983 7.627 2.349 22.591 0.7997 -0.6808 3.1670 +33197TIP3 H254984 7.582 2.491 22.560 0.9455 -1.5829 -2.1843 +33198TIP3 OH254985 4.872 6.189 2.280 -0.0229 0.0911 -0.3286 +33198TIP3 H154986 4.885 6.275 2.241 -0.0978 0.7375 1.0239 +33198TIP3 H254987 4.903 6.128 2.213 1.0527 1.2021 -0.8930 +33199TIP3 OH254988 4.981 7.521 0.677 0.0642 0.3097 -0.6250 +33199TIP3 H154989 4.956 7.599 0.728 0.1301 -0.2375 0.2666 +33199TIP3 H254990 5.072 7.504 0.701 0.0970 0.0425 -0.9301 +33200TIP3 OH254991 11.020 9.870 22.717 0.0128 0.3435 -0.4512 +33200TIP3 H154992 11.004 9.963 22.703 0.1903 0.4296 -0.0710 +33200TIP3 H254993 11.099 9.851 22.667 -0.9296 0.0290 -1.8979 +33201TIP3 OH254994 11.283 4.759 19.992 0.3590 0.0507 -0.5123 +33201TIP3 H154995 11.247 4.795 19.910 -0.0385 -1.4956 -1.0547 +33201TIP3 H254996 11.345 4.692 19.963 0.7208 -0.0521 0.4661 +33202TIP3 OH254997 6.431 6.661 21.686 -0.3103 -0.5749 0.3155 +33202TIP3 H154998 6.373 6.736 21.696 -0.1716 -0.5171 0.7220 +33202TIP3 H254999 6.377 6.594 21.644 -0.0889 0.1490 -1.1898 +33203TIP3 OH255000 2.045 5.607 22.787 0.1834 0.2979 0.5448 +33203TIP3 H155001 1.958 5.581 22.758 -0.9623 0.7654 3.2116 +33203TIP3 H255002 2.081 5.528 22.828 1.3624 -0.0980 -1.1719 +33204TIP3 OH255003 6.423 4.149 0.872 0.3005 0.2704 0.1997 +33204TIP3 H155004 6.444 4.198 0.792 1.8412 -1.2999 -0.4347 +33204TIP3 H255005 6.505 4.150 0.922 -0.2404 0.0276 1.1036 +33205TIP3 OH255006 1.989 4.846 20.408 0.7823 -0.6861 -0.9952 +33205TIP3 H155007 2.046 4.845 20.485 0.8900 -0.3263 -1.0677 +33205TIP3 H255008 2.039 4.803 20.340 1.0097 -0.2883 -1.0846 +33206TIP3 OH255009 3.866 2.384 21.349 0.2058 0.1933 -0.1408 +33206TIP3 H155010 3.889 2.361 21.439 0.7537 -1.5149 -0.6663 +33206TIP3 H255011 3.774 2.357 21.341 0.1809 0.2697 -0.1101 +33207TIP3 OH255012 1.676 4.520 20.541 0.4671 -0.2372 -1.0995 +33207TIP3 H155013 1.753 4.476 20.577 1.1696 0.8956 -1.1840 +33207TIP3 H255014 1.703 4.611 20.530 -0.5783 -0.0206 -2.0385 +33208TIP3 OH255015 0.122 6.291 22.990 -0.2039 -0.2494 -0.7355 +33208TIP3 H155016 0.104 6.290 22.896 -1.2740 -1.5597 -0.5536 +33208TIP3 H255017 0.184 6.219 23.003 2.6711 1.9927 -0.8418 +33209TIP3 OH255018 5.420 4.428 20.879 0.9250 0.4154 -0.1582 +33209TIP3 H155019 5.335 4.401 20.845 1.1806 -2.4777 1.1714 +33209TIP3 H255020 5.404 4.512 20.921 -1.4859 -0.4145 0.7311 +33210TIP3 OH255021 4.946 4.549 1.217 0.2840 0.2631 0.4309 +33210TIP3 H155022 4.966 4.457 1.236 2.5067 0.2054 -1.6556 +33210TIP3 H255023 5.031 4.593 1.223 -0.1285 1.5295 -1.8224 +33211TIP3 OH255024 0.541 11.086 1.691 0.6410 0.2264 0.2521 +33211TIP3 H155025 0.631 11.114 1.709 0.7888 0.4110 -0.7510 +33211TIP3 H255026 0.523 11.020 1.757 1.6070 -0.0085 0.2933 +33212TIP3 OH255027 6.858 4.447 0.112 0.2458 -0.2179 0.0220 +33212TIP3 H155028 6.794 4.468 0.044 0.2726 0.5734 0.2261 +33212TIP3 H255029 6.809 4.398 0.177 0.2474 -1.0960 -0.6135 +33213TIP3 OH255030 4.607 1.022 23.086 0.1653 -0.0919 -0.1363 +33213TIP3 H155031 4.624 1.060 22.999 -1.2558 -1.1756 -0.9311 +33213TIP3 H255032 4.694 1.002 23.120 0.9143 2.5198 -0.2546 +33214TIP3 OH255033 10.718 8.542 1.246 0.2715 0.6490 0.0568 +33214TIP3 H155034 10.707 8.461 1.197 1.0367 0.5990 -0.0404 +33214TIP3 H255035 10.635 8.554 1.293 0.2068 -0.2526 0.1778 +33215TIP3 OH255036 7.349 10.774 20.487 -0.2556 0.1823 0.0261 +33215TIP3 H155037 7.366 10.681 20.499 0.0574 0.0810 -1.0873 +33215TIP3 H255038 7.435 10.816 20.498 -0.1492 0.1901 -0.7856 +33216TIP3 OH255039 4.465 4.483 1.047 -0.7034 0.5502 0.2307 +33216TIP3 H155040 4.558 4.466 1.058 -0.6732 0.7320 0.2615 +33216TIP3 H255041 4.461 4.554 0.984 -0.8527 -0.0509 -0.4524 +33217TIP3 OH255042 0.342 1.076 21.678 -0.0132 -0.1853 0.1062 +33217TIP3 H155043 0.392 1.158 21.677 0.1622 -0.2762 -1.3971 +33217TIP3 H255044 0.380 1.025 21.750 0.2159 0.8427 0.7294 +33218TIP3 OH255045 10.636 2.189 1.861 -0.3723 0.4168 -0.0470 +33218TIP3 H155046 10.603 2.099 1.860 -1.2971 0.7396 0.2382 +33218TIP3 H255047 10.578 2.235 1.921 -0.7157 1.5053 -1.1672 +33219TIP3 OH255048 3.408 5.409 22.212 0.8288 1.0558 0.4806 +33219TIP3 H155049 3.395 5.395 22.306 -0.3887 1.3794 0.3734 +33219TIP3 H255050 3.397 5.503 22.200 1.7691 1.1341 0.1140 +33220TIP3 OH255051 5.863 7.802 0.245 -0.3990 -0.7107 0.2022 +33220TIP3 H155052 5.836 7.762 0.328 0.4398 1.2943 1.5309 +33220TIP3 H255053 5.820 7.887 0.244 -1.1220 -1.0331 -1.9138 +33221TIP3 OH255054 5.335 5.381 22.153 -0.4309 -0.5318 -0.5411 +33221TIP3 H155055 5.284 5.452 22.113 -1.0780 -0.6190 0.1041 +33221TIP3 H255056 5.397 5.426 22.211 -3.0908 -0.4616 2.5916 +33222TIP3 OH255057 4.790 0.351 22.559 0.4209 -0.1736 -0.1545 +33222TIP3 H155058 4.795 0.289 22.486 1.2928 -0.1562 -0.1183 +33222TIP3 H255059 4.850 0.316 22.625 0.6562 0.5187 0.0061 +33223TIP3 OH255060 10.255 0.629 22.525 0.2234 -0.3863 -0.2280 +33223TIP3 H155061 10.339 0.619 22.479 1.0875 -2.7994 1.6375 +33223TIP3 H255062 10.275 0.683 22.601 -0.7447 1.8397 -1.4519 +33224TIP3 OH255063 0.228 5.646 1.127 -0.0794 -0.1011 -0.1810 +33224TIP3 H155064 0.267 5.734 1.124 -1.1411 0.4445 1.0857 +33224TIP3 H255065 0.300 5.587 1.105 0.6035 1.0967 -1.2705 +33225TIP3 OH255066 1.181 7.340 22.546 0.4167 -0.4982 -0.4900 +33225TIP3 H155067 1.259 7.395 22.538 -0.3557 0.6511 -0.3325 +33225TIP3 H255068 1.131 7.357 22.466 0.2092 -1.0594 -0.4874 +33226TIP3 OH255069 10.427 4.643 2.846 0.3965 0.1845 -0.1649 +33226TIP3 H155070 10.475 4.685 2.917 0.7812 -0.7718 0.1486 +33226TIP3 H255071 10.346 4.611 2.887 -0.3299 1.3991 -0.5975 +33227TIP3 OH255072 0.433 9.330 23.573 0.0154 0.1472 0.1197 +33227TIP3 H155073 0.448 9.417 23.611 0.1284 -0.1361 0.7376 +33227TIP3 H255074 0.425 9.346 23.479 1.8184 0.6391 -0.0010 +33228TIP3 OH255075 8.125 11.040 1.998 -0.2223 0.2569 -0.2904 +33228TIP3 H155076 8.161 10.952 2.012 0.1394 0.3559 -0.5729 +33228TIP3 H255077 8.073 11.058 2.077 2.1544 1.0006 1.2148 +33229TIP3 OH255078 9.182 6.461 3.208 0.0199 0.0849 -0.0571 +33229TIP3 H155079 9.088 6.472 3.191 0.2647 1.0405 -0.8499 +33229TIP3 H255080 9.186 6.441 3.302 -0.9002 1.4063 0.3032 +33230TIP3 OH255081 5.782 2.972 3.892 0.4399 0.3022 -0.3884 +33230TIP3 H155082 5.707 2.933 3.847 1.0848 -2.4556 0.7338 +33230TIP3 H255083 5.856 2.954 3.834 0.7358 0.0336 0.0769 +33231TIP3 OH255084 2.694 11.230 1.129 0.4326 -0.4276 -0.4744 +33231TIP3 H155085 2.681 11.252 1.222 1.3000 0.5875 -0.5725 +33231TIP3 H255086 2.672 11.310 1.082 1.1069 -0.5745 -1.0631 +33232TIP3 OH255087 1.345 3.579 3.544 -0.3109 0.0080 -0.2111 +33232TIP3 H155088 1.360 3.631 3.465 -1.2646 0.7998 0.1029 +33232TIP3 H255089 1.360 3.640 3.616 1.8436 -1.0356 0.3073 +33233TIP3 OH255090 6.678 5.421 20.439 -0.2850 0.1683 -0.0537 +33233TIP3 H155091 6.626 5.341 20.430 -0.7024 0.7046 -3.6093 +33233TIP3 H255092 6.626 5.477 20.497 0.4487 -2.2809 3.3072 +33234TIP3 OH255093 6.405 3.437 1.016 -0.0340 -0.0638 0.7641 +33234TIP3 H155094 6.492 3.442 1.057 -0.5502 0.7190 1.7970 +33234TIP3 H255095 6.403 3.512 0.956 0.6756 -1.1411 -0.6954 +33235TIP3 OH255096 6.223 0.414 22.035 -0.0199 0.0691 -0.0135 +33235TIP3 H155097 6.306 0.384 22.072 -0.1748 1.1223 1.2719 +33235TIP3 H255098 6.186 0.337 21.992 2.6011 0.0608 -2.5395 +33236TIP3 OH255099 1.553 9.117 20.125 0.1303 0.7212 -0.1370 +33236TIP3 H155100 1.588 9.126 20.037 -1.3431 2.3768 -0.5978 +33236TIP3 H255101 1.630 9.112 20.181 1.0879 1.4835 -1.3495 +33237TIP3 OH255102 4.760 1.076 1.299 -0.4832 -0.4468 0.6169 +33237TIP3 H155103 4.734 1.168 1.303 -1.0434 -0.6378 2.2024 +33237TIP3 H255104 4.679 1.029 1.276 0.1628 -0.4453 -1.9576 +33238TIP3 OH255105 7.026 0.330 21.946 0.3976 -0.1061 -0.0087 +33238TIP3 H155106 6.966 0.288 22.007 1.0376 1.5289 1.8418 +33238TIP3 H255107 6.976 0.402 21.908 0.6573 0.2267 0.2695 +33239TIP3 OH255108 5.795 7.042 19.572 0.2315 0.2325 0.7117 +33239TIP3 H155109 5.817 7.043 19.665 1.0634 1.2283 0.5278 +33239TIP3 H255110 5.769 7.132 19.552 0.0132 0.0200 -0.0057 +33240TIP3 OH255111 6.749 11.146 20.306 -0.0317 -0.9122 -0.4823 +33240TIP3 H155112 6.835 11.179 20.279 0.7115 -2.3111 0.1326 +33240TIP3 H255113 6.743 11.059 20.268 -0.2276 -1.7335 1.3292 +33241TIP3 OH255114 4.305 10.501 3.237 0.4390 -0.9538 0.1503 +33241TIP3 H155115 4.366 10.506 3.310 -0.4437 -2.3159 1.0075 +33241TIP3 H255116 4.335 10.569 3.176 0.8780 0.5628 1.9880 +33242TIP3 OH255117 2.103 8.492 21.459 -0.2497 0.6387 -0.1013 +33242TIP3 H155118 2.059 8.409 21.440 -0.8783 1.4453 -2.4590 +33242TIP3 H255119 2.068 8.518 21.544 -0.6753 -1.0712 0.2947 +33243TIP3 OH255120 11.623 8.421 23.266 0.3811 0.0435 0.6921 +33243TIP3 H155121 11.669 8.427 23.182 0.8601 -1.5126 0.8062 +33243TIP3 H255122 11.689 8.448 23.331 -0.1931 1.9182 0.5630 +33244TIP3 OH255123 4.380 4.627 2.546 -0.3382 -0.3760 0.5324 +33244TIP3 H155124 4.303 4.663 2.503 0.4485 2.0683 1.0541 +33244TIP3 H255125 4.414 4.562 2.484 -0.2741 1.7028 -1.7245 +33245TIP3 OH255126 10.065 11.377 1.545 0.1040 -0.4979 -0.1227 +33245TIP3 H155127 10.083 11.422 1.627 -1.4345 0.1024 -0.0900 +33245TIP3 H255128 10.026 11.443 1.489 1.2980 -0.8502 -1.4399 +33246TIP3 OH255129 5.668 8.409 22.975 0.1678 -0.6920 0.0533 +33246TIP3 H155130 5.639 8.352 23.047 0.2725 -0.3237 0.3899 +33246TIP3 H255131 5.759 8.384 22.959 0.3155 -0.3913 0.4243 +33247TIP3 OH255132 1.037 1.601 2.917 -0.1580 0.1606 0.2965 +33247TIP3 H155133 0.956 1.553 2.903 -0.7854 1.1865 0.2986 +33247TIP3 H255134 1.034 1.673 2.854 0.1904 0.8904 1.0921 +33248TIP3 OH255135 3.835 5.086 18.966 0.0959 -0.8333 0.0500 +33248TIP3 H155136 3.774 5.148 19.006 -1.7869 -4.0944 2.7293 +33248TIP3 H255137 3.914 5.093 19.019 -0.0226 -0.6032 0.1981 +33249TIP3 OH255138 8.679 10.153 21.973 -0.3805 0.2065 0.6005 +33249TIP3 H155139 8.611 10.111 21.921 0.9418 0.2609 -1.2832 +33249TIP3 H255140 8.658 10.247 21.969 0.0325 0.2702 -0.3762 +33250TIP3 OH255141 3.733 5.662 3.276 -0.2083 -0.0873 0.2628 +33250TIP3 H155142 3.745 5.586 3.332 1.3281 -0.7793 -0.9231 +33250TIP3 H255143 3.821 5.697 3.263 -0.6694 0.7923 -0.6968 +33251TIP3 OH255144 10.369 4.521 19.709 0.2697 -0.0417 0.0923 +33251TIP3 H155145 10.348 4.577 19.784 1.6479 0.6982 -0.0423 +33251TIP3 H255146 10.341 4.571 19.633 0.2458 -0.1375 0.0378 +33252TIP3 OH255147 9.995 7.054 0.102 0.0102 -0.0365 0.2863 +33252TIP3 H155148 9.961 7.143 0.117 -1.8311 -0.9683 2.0960 +33252TIP3 H255149 10.062 7.043 0.170 -0.1372 -0.2045 0.4059 +33253TIP3 OH255150 2.893 7.415 2.582 -0.3255 -0.1545 -0.5100 +33253TIP3 H155151 2.909 7.335 2.532 -0.4070 -0.0583 -0.6895 +33253TIP3 H255152 2.818 7.394 2.638 1.8140 -1.4430 2.1248 +33254TIP3 OH255153 9.738 10.144 21.291 0.5225 -0.0949 0.0165 +33254TIP3 H155154 9.716 10.169 21.381 -0.9391 0.2573 -0.4069 +33254TIP3 H255155 9.697 10.212 21.237 -1.1353 -1.8364 -1.0359 +33255TIP3 OH255156 3.044 3.611 3.386 0.0213 -0.5512 0.0609 +33255TIP3 H155157 3.137 3.620 3.365 -0.0896 -1.7882 -1.1052 +33255TIP3 H255158 2.999 3.632 3.304 -0.7526 0.1908 0.6551 +33256TIP3 OH255159 9.371 0.241 21.522 -0.6551 -0.0913 0.3638 +33256TIP3 H155160 9.278 0.258 21.509 -1.1689 0.0937 3.4757 +33256TIP3 H255161 9.374 0.178 21.594 1.6231 -2.1047 -1.3083 +33257TIP3 OH255162 3.894 7.431 22.646 0.3779 -0.1340 -0.1812 +33257TIP3 H155163 3.962 7.383 22.598 -0.4439 -0.1647 -1.3323 +33257TIP3 H255164 3.873 7.374 22.720 1.8312 0.0293 0.3895 +33258TIP3 OH255165 8.683 0.410 3.276 0.3566 -0.4182 0.4442 +33258TIP3 H155166 8.656 0.462 3.351 -0.8211 -0.7358 0.2641 +33258TIP3 H255167 8.755 0.356 3.308 0.8847 0.5463 0.9156 +33259TIP3 OH255168 0.560 6.868 1.348 0.0104 -0.1482 -0.3569 +33259TIP3 H155169 0.547 6.815 1.427 -1.7174 0.4713 -0.1946 +33259TIP3 H255170 0.626 6.819 1.297 3.1010 0.6630 2.5166 +33260TIP3 OH255171 9.205 10.027 19.908 0.0724 0.6632 -0.1678 +33260TIP3 H155172 9.265 9.965 19.950 -0.3155 1.5304 1.7670 +33260TIP3 H255173 9.141 10.048 19.976 -0.7835 1.9193 -1.3130 +33261TIP3 OH255174 3.128 6.565 21.021 -0.5775 0.0790 -0.0121 +33261TIP3 H155175 3.125 6.629 21.093 -1.0915 -0.6787 0.6565 +33261TIP3 H255176 3.202 6.508 21.042 -0.3049 0.2640 -0.4495 +33262TIP3 OH255177 7.532 8.061 0.325 0.0013 -1.1549 0.0377 +33262TIP3 H155178 7.595 8.111 0.274 -0.7873 -0.0138 0.1589 +33262TIP3 H255179 7.457 8.051 0.267 -0.9860 0.3299 1.0180 +33263TIP3 OH255180 9.655 3.719 1.031 0.0395 -0.2134 -0.0983 +33263TIP3 H155181 9.633 3.811 1.048 -1.4471 -0.4562 -0.5704 +33263TIP3 H255182 9.591 3.670 1.081 -0.9552 -0.9599 -1.9997 +33264TIP3 OH255183 1.531 10.226 3.744 0.1105 -0.1611 -0.3792 +33264TIP3 H155184 1.567 10.138 3.746 0.3488 -0.0587 0.0425 +33264TIP3 H255185 1.606 10.283 3.760 -0.2803 0.0349 0.8962 +33265TIP3 OH255186 6.668 11.015 1.265 0.6353 -0.4652 0.6740 +33265TIP3 H155187 6.695 10.975 1.182 -1.4916 0.6832 -0.6717 +33265TIP3 H255188 6.588 10.969 1.289 -0.1562 0.8797 0.7118 +33266TIP3 OH255189 0.626 9.659 23.010 0.1572 -0.3701 0.3134 +33266TIP3 H155190 0.713 9.651 23.050 0.1932 1.7413 0.7772 +33266TIP3 H255191 0.573 9.704 23.076 -0.4558 1.0187 -1.0677 +33267TIP3 OH255192 1.778 11.013 2.160 -0.4261 -0.1546 0.1233 +33267TIP3 H155193 1.874 11.022 2.165 -0.3601 0.9443 -1.9760 +33267TIP3 H255194 1.745 11.081 2.220 0.0914 -0.2232 0.5011 +33268TIP3 OH255195 9.798 10.451 1.333 0.1913 -0.4714 -0.3023 +33268TIP3 H155196 9.886 10.419 1.312 0.3481 0.3980 -1.0391 +33268TIP3 H255197 9.748 10.372 1.351 1.0573 -0.9991 -0.1142 +33269TIP3 OH255198 0.466 2.233 1.768 0.0243 0.4738 -0.5079 +33269TIP3 H155199 0.515 2.170 1.821 -2.2612 -1.7274 -0.8565 +33269TIP3 H255200 0.477 2.203 1.678 -0.3680 1.0986 -0.7712 +33270TIP3 OH255201 6.539 5.694 3.185 -0.9458 0.7797 -0.1642 +33270TIP3 H155202 6.556 5.757 3.115 -1.1462 0.0443 -0.8883 +33270TIP3 H255203 6.470 5.735 3.237 0.3387 2.0720 0.5904 +33271TIP3 OH255204 8.176 0.793 2.719 -0.1170 0.4822 0.0450 +33271TIP3 H155205 8.196 0.732 2.790 2.2567 0.5559 -0.4835 +33271TIP3 H255206 8.260 0.829 2.694 -1.3752 3.7501 0.0674 +33272TIP3 OH255207 5.842 8.623 2.129 -0.2712 -0.1337 0.1268 +33272TIP3 H155208 5.779 8.695 2.128 -1.4026 -1.0730 -1.4422 +33272TIP3 H255209 5.907 8.647 2.062 -1.0504 -0.8480 -0.9281 +33273TIP3 OH255210 9.433 2.863 1.717 -0.3527 -0.2118 -0.5592 +33273TIP3 H155211 9.403 2.773 1.730 -0.2944 -0.1417 0.0669 +33273TIP3 H255212 9.362 2.917 1.752 0.5838 -0.0462 1.1626 +33274TIP3 OH255213 9.255 10.592 21.879 0.0337 -0.0278 0.2944 +33274TIP3 H155214 9.188 10.623 21.818 0.9332 -1.7164 -1.6797 +33274TIP3 H255215 9.338 10.610 21.835 0.8901 0.8716 2.1332 +33275TIP3 OH255216 8.177 6.769 23.184 -0.1697 -0.0812 -0.2383 +33275TIP3 H155217 8.115 6.697 23.181 0.6539 -0.7953 -0.5521 +33275TIP3 H255218 8.218 6.770 23.098 0.4083 0.2390 0.0291 +33276TIP3 OH255219 10.080 11.556 23.206 0.1397 0.3974 0.2256 +33276TIP3 H155220 9.995 11.584 23.239 -0.1999 -0.1238 -0.1809 +33276TIP3 H255221 10.144 11.604 23.258 -0.3815 -0.2331 1.4748 +33277TIP3 OH255222 2.928 3.053 19.563 -0.3559 0.0794 0.5857 +33277TIP3 H155223 2.839 3.019 19.554 0.0175 -0.6438 -0.4838 +33277TIP3 H255224 2.916 3.142 19.598 -1.3673 -0.8933 2.9617 +33278TIP3 OH255225 0.973 9.056 1.718 -0.0188 0.5589 0.5450 +33278TIP3 H155226 0.934 9.130 1.671 -0.5621 0.6945 1.2004 +33278TIP3 H255227 0.922 8.980 1.690 -0.6274 0.7036 1.2336 +33279TIP3 OH255228 9.614 10.283 2.975 0.5735 -0.6699 -0.0234 +33279TIP3 H155229 9.650 10.254 2.891 -0.3167 0.1281 -0.7084 +33279TIP3 H255230 9.622 10.379 2.972 0.5491 -0.6381 0.8139 +33280TIP3 OH255231 10.966 6.733 4.214 -0.6992 -0.1313 -0.0823 +33280TIP3 H155232 10.983 6.685 4.133 1.4809 0.9286 -0.3190 +33280TIP3 H255233 10.992 6.672 4.283 -0.6308 -0.3141 -0.2644 +33281TIP3 OH255234 5.182 8.547 21.789 -0.2657 0.0729 0.3331 +33281TIP3 H155235 5.089 8.561 21.811 -0.2286 0.3635 0.3179 +33281TIP3 H255236 5.192 8.452 21.784 -0.3411 0.0016 1.3031 +33282TIP3 OH255237 2.289 4.496 2.298 -0.1667 0.5467 -0.1184 +33282TIP3 H155238 2.253 4.407 2.304 -0.4964 0.6095 -1.0021 +33282TIP3 H255239 2.266 4.525 2.210 0.2162 1.3951 0.0524 +33283TIP3 OH255240 9.114 8.159 22.181 0.1999 0.7378 0.1000 +33283TIP3 H155241 9.022 8.149 22.155 0.3124 0.0872 -0.0619 +33283TIP3 H255242 9.149 8.224 22.119 0.0310 0.4462 -0.3102 +33284TIP3 OH255243 6.534 3.014 2.553 -0.3556 0.1749 -0.0396 +33284TIP3 H155244 6.608 3.007 2.492 0.3634 1.3205 0.6889 +33284TIP3 H255245 6.458 3.023 2.496 0.0734 -0.7913 -0.7979 +33285TIP3 OH255246 3.194 11.444 2.331 0.1609 -0.0950 0.1579 +33285TIP3 H155247 3.281 11.476 2.354 0.8790 -1.3548 -0.6726 +33285TIP3 H255248 3.198 11.350 2.347 -0.8551 -0.2590 -0.4511 +33286TIP3 OH255249 8.148 7.616 2.712 -0.1383 -0.1083 0.5119 +33286TIP3 H155250 8.139 7.641 2.804 0.5192 0.8798 0.3321 +33286TIP3 H255251 8.064 7.578 2.689 -0.0171 -1.2170 1.7624 +33287TIP3 OH255252 2.373 9.135 21.406 0.2175 -0.0169 -0.4133 +33287TIP3 H155253 2.421 9.117 21.325 -0.6548 3.0717 -1.7421 +33287TIP3 H255254 2.285 9.099 21.389 0.6438 -1.4010 0.1378 +33288TIP3 OH255255 10.310 7.140 20.283 -0.3705 -0.5221 0.1912 +33288TIP3 H155256 10.315 7.119 20.190 0.5162 -1.1776 0.3729 +33288TIP3 H255257 10.399 7.126 20.316 0.0899 2.4959 0.5862 +33289TIP3 OH255258 1.436 7.169 19.582 0.4263 -0.3377 -0.4016 +33289TIP3 H155259 1.456 7.154 19.489 -0.9051 0.9235 -0.9407 +33289TIP3 H255260 1.436 7.265 19.591 -1.5268 -0.3612 0.3759 +33290TIP3 OH255261 0.517 3.481 23.215 0.0593 0.4854 -0.1123 +33290TIP3 H155262 0.542 3.421 23.285 -0.2089 0.5125 0.0098 +33290TIP3 H255263 0.578 3.554 23.223 -0.8209 1.1480 0.9889 +33291TIP3 OH255264 1.906 5.594 1.494 0.2641 -0.0045 -0.3318 +33291TIP3 H155265 1.887 5.518 1.549 0.1900 -1.0951 -1.8170 +33291TIP3 H255266 1.820 5.624 1.464 0.4194 -1.6222 -2.6712 +33292TIP3 OH255267 11.162 8.203 1.862 -0.1945 0.6270 -0.1321 +33292TIP3 H155268 11.226 8.167 1.924 -1.2941 -1.3065 -0.0216 +33292TIP3 H255269 11.166 8.297 1.874 1.1084 0.4158 1.3743 +33293TIP3 OH255270 1.393 4.298 0.651 -0.2408 0.0039 -0.4915 +33293TIP3 H155271 1.335 4.337 0.585 2.1496 1.4057 -1.8945 +33293TIP3 H255272 1.448 4.371 0.681 1.9618 -1.5615 -0.5253 +33294TIP3 OH255273 10.515 8.005 20.315 0.0334 -0.2969 -0.2415 +33294TIP3 H155274 10.456 7.971 20.248 -0.6838 0.9308 -0.2821 +33294TIP3 H255275 10.465 7.999 20.397 0.4208 -0.6297 -0.0277 +33295TIP3 OH255276 11.004 9.396 21.179 0.0147 0.0694 0.8669 +33295TIP3 H155277 11.058 9.405 21.100 -3.1809 0.7950 -1.4132 +33295TIP3 H255278 11.025 9.308 21.212 1.7961 -0.0742 -0.4634 +33296TIP3 OH255279 3.340 4.701 23.006 0.6400 0.1694 -0.4945 +33296TIP3 H155280 3.288 4.629 22.971 -0.4391 -0.2670 1.8230 +33296TIP3 H255281 3.417 4.659 23.044 0.6851 0.3832 -0.3466 +33297TIP3 OH255282 9.020 5.121 23.255 -0.4873 -0.5576 0.2705 +33297TIP3 H155283 8.971 5.098 23.176 0.1157 -0.3903 -0.1572 +33297TIP3 H255284 8.979 5.070 23.324 0.2331 -2.2342 -0.4907 +33298TIP3 OH255285 9.781 4.519 2.726 -0.3016 0.1159 0.5873 +33298TIP3 H155286 9.753 4.441 2.677 1.5074 -0.2775 0.0897 +33298TIP3 H255287 9.769 4.591 2.665 -0.8674 0.0513 0.6232 +33299TIP3 OH255288 10.914 8.137 21.753 0.1265 0.3328 -0.2485 +33299TIP3 H155289 10.991 8.173 21.708 1.8483 -1.9126 0.7034 +33299TIP3 H255290 10.932 8.150 21.846 -1.6086 1.5153 -0.0344 +33300TIP3 OH255291 2.356 2.288 3.633 0.3267 -0.2227 -0.5414 +33300TIP3 H155292 2.295 2.352 3.670 1.6862 0.2386 1.0245 +33300TIP3 H255293 2.433 2.292 3.690 1.3765 -1.6063 -1.7727 +33301TIP3 OH255294 11.513 6.251 1.363 0.5646 0.3606 -0.2001 +33301TIP3 H155295 11.425 6.249 1.401 1.3359 1.7832 1.7966 +33301TIP3 H255296 11.499 6.230 1.271 -1.8949 0.6540 0.0342 +33302TIP3 OH255297 7.071 4.528 22.073 -0.0841 -0.1371 0.7818 +33302TIP3 H155298 6.980 4.496 22.074 0.2126 -1.5805 -2.8756 +33302TIP3 H255299 7.121 4.457 22.032 2.0985 1.9075 -0.3180 +33303TIP3 OH255300 5.063 6.301 1.538 0.6677 -0.0287 -0.6610 +33303TIP3 H155301 5.046 6.395 1.532 -1.6966 -0.2637 0.7640 +33303TIP3 H255302 5.131 6.293 1.605 -2.3461 0.6291 2.8391 +33304TIP3 OH255303 6.067 6.715 19.277 -0.3376 0.3782 0.0484 +33304TIP3 H155304 6.009 6.782 19.312 0.3402 1.7172 -1.3137 +33304TIP3 H255305 6.017 6.672 19.208 -0.0238 0.9329 -0.5272 +33305TIP3 OH255306 11.231 11.546 22.097 -0.3041 -0.3587 0.0748 +33305TIP3 H155307 11.290 11.471 22.106 -1.1725 -0.9745 0.8980 +33305TIP3 H255308 11.263 11.593 22.021 0.8744 -1.0135 0.1420 +33306TIP3 OH255309 4.646 2.258 23.030 0.1312 0.0080 -0.3483 +33306TIP3 H155310 4.629 2.303 23.112 0.9669 1.2287 -0.8062 +33306TIP3 H255311 4.738 2.232 23.036 -0.4075 -1.9320 0.0162 +33307TIP3 OH255312 3.356 8.057 23.033 0.0212 -0.1343 -0.2871 +33307TIP3 H155313 3.397 8.081 23.116 -0.0827 1.9656 -0.7670 +33307TIP3 H255314 3.263 8.046 23.054 -0.2450 1.7356 -0.2891 +33308TIP3 OH255315 3.947 0.309 19.264 0.2962 -0.0078 0.6659 +33308TIP3 H155316 3.921 0.369 19.195 -0.8929 1.0168 1.9496 +33308TIP3 H255317 3.865 0.277 19.300 0.8551 -3.0365 -0.4273 +33309TIP3 OH255318 7.589 0.025 4.302 -0.4200 0.1445 -0.3310 +33309TIP3 H155319 7.542 0.099 4.264 -0.3369 0.8066 0.7997 +33309TIP3 H255320 7.553 0.016 4.390 -0.1435 -0.9190 -0.3108 +33310TIP3 OH255321 8.303 4.901 20.863 0.2873 0.2434 -0.3915 +33310TIP3 H155322 8.370 4.840 20.832 -1.0083 -0.9286 -1.0061 +33310TIP3 H255323 8.346 4.952 20.931 1.3097 -1.6443 0.4259 +33311TIP3 OH255324 8.887 2.809 2.134 -0.0883 -0.1082 0.2516 +33311TIP3 H155325 8.833 2.887 2.122 0.0232 -0.0393 0.1875 +33311TIP3 H255326 8.972 2.833 2.097 -0.2114 -0.4486 -0.2613 +33312TIP3 OH255327 4.807 9.928 4.627 -0.3235 -0.0147 -0.0396 +33312TIP3 H155328 4.796 10.017 4.592 0.8721 0.7948 1.5175 +33312TIP3 H255329 4.722 9.908 4.667 -1.4873 -0.6952 -2.6649 +33313TIP3 OH255330 9.860 2.711 22.365 -0.0349 -0.3035 -0.2258 +33313TIP3 H155331 9.782 2.715 22.310 -0.9760 1.9283 1.1461 +33313TIP3 H255332 9.828 2.724 22.454 1.9539 1.9791 0.2728 +33314TIP3 OH255333 11.129 3.502 23.185 -0.8703 0.2220 -0.6376 +33314TIP3 H155334 11.072 3.448 23.130 -0.6811 -0.3656 -0.2558 +33314TIP3 H255335 11.188 3.545 23.123 -0.3989 -0.7427 -0.8805 +33315TIP3 OH255336 1.705 5.327 20.906 0.1215 -0.0542 -0.4634 +33315TIP3 H155337 1.684 5.307 20.998 0.3166 2.3322 0.1754 +33315TIP3 H255338 1.620 5.326 20.861 -0.0606 -0.5738 -0.1174 +33316TIP3 OH255339 8.225 6.931 20.869 0.1953 -0.3832 -0.3449 +33316TIP3 H155340 8.251 6.856 20.923 -1.4708 -1.9799 -1.6106 +33316TIP3 H255341 8.296 6.940 20.805 0.2689 -1.1221 -0.3797 +33317TIP3 OH255342 4.633 5.989 0.721 -0.5737 0.7383 0.0005 +33317TIP3 H155343 4.598 5.990 0.632 0.4652 -2.5762 -0.5936 +33317TIP3 H255344 4.728 6.001 0.710 -0.0411 -2.3986 0.2365 +33318TIP3 OH255345 1.347 10.761 3.166 -0.4969 0.4316 -0.7146 +33318TIP3 H155346 1.252 10.761 3.150 -0.3892 -1.9801 -1.8176 +33318TIP3 H255347 1.384 10.807 3.091 -0.6931 -0.7387 -1.5605 +33319TIP3 OH255348 7.225 8.881 23.419 0.3764 -0.3850 0.4189 +33319TIP3 H155349 7.291 8.828 23.464 -1.3441 -2.2447 0.8684 +33319TIP3 H255350 7.176 8.923 23.490 -0.3131 -0.7658 0.1711 +33320TIP3 OH255351 9.373 0.944 1.719 -0.3154 -0.5051 -0.0430 +33320TIP3 H155352 9.396 0.869 1.665 0.9137 0.5111 -0.9630 +33320TIP3 H255353 9.383 0.912 1.809 -0.4541 -1.6177 -0.4030 +33321TIP3 OH255354 1.349 8.117 21.789 -0.5338 0.2344 -0.6135 +33321TIP3 H155355 1.434 8.141 21.825 -0.8621 -1.7869 1.7532 +33321TIP3 H255356 1.341 8.023 21.806 -4.1112 0.7111 1.3375 +33322TIP3 OH255357 3.492 7.548 3.362 -0.1432 -0.7070 -0.1458 +33322TIP3 H155358 3.433 7.583 3.295 -0.4532 0.5455 0.7620 +33322TIP3 H255359 3.434 7.509 3.427 -0.1162 1.5208 1.3210 +33323TIP3 OH255360 5.159 7.359 2.064 0.0668 0.1480 -0.1026 +33323TIP3 H155361 5.115 7.306 1.997 1.7728 -1.3277 -0.1523 +33323TIP3 H255362 5.200 7.294 2.122 1.3558 1.4106 0.4541 +33324TIP3 OH255363 7.363 4.572 1.925 -0.4213 -0.1617 0.3760 +33324TIP3 H155364 7.300 4.510 1.889 -1.4610 0.8351 0.4035 +33324TIP3 H255365 7.347 4.571 2.019 0.9300 -1.2910 0.6280 +33325TIP3 OH255366 2.413 2.008 20.979 -0.1356 0.1504 0.0840 +33325TIP3 H155367 2.476 2.023 20.908 1.2401 -0.1959 1.2078 +33325TIP3 H255368 2.378 2.095 20.998 0.5029 0.4513 -0.0912 +33326TIP3 OH255369 7.074 10.477 20.512 0.3725 0.4732 -0.0104 +33326TIP3 H155370 7.160 10.505 20.480 0.3737 0.4753 -0.0054 +33326TIP3 H255371 7.073 10.383 20.496 0.1020 0.5841 -0.6672 +33327TIP3 OH255372 11.609 8.850 1.892 0.1828 -0.2502 -0.2045 +33327TIP3 H155373 11.631 8.916 1.958 -1.7649 -1.0005 1.2805 +33327TIP3 H255374 11.690 8.839 1.842 1.4020 1.1655 1.3272 +33328TIP3 OH255375 1.647 3.353 22.798 -0.4482 0.3778 0.0194 +33328TIP3 H155376 1.659 3.426 22.858 2.6297 -0.8642 1.1268 +33328TIP3 H255377 1.625 3.394 22.714 -0.8618 2.3952 1.0640 +33329TIP3 OH255378 5.322 9.404 23.036 -0.5531 0.2030 0.1596 +33329TIP3 H155379 5.405 9.364 23.061 -0.4938 1.2481 1.8191 +33329TIP3 H255380 5.257 9.335 23.049 0.0154 -0.5571 -0.9532 +33330TIP3 OH255381 8.228 9.385 2.801 -0.0370 -0.2312 0.1450 +33330TIP3 H155382 8.186 9.355 2.881 -1.5321 -2.3509 -1.3191 +33330TIP3 H255383 8.204 9.477 2.794 1.3486 0.4243 2.7971 +33331TIP3 OH255384 4.523 2.432 3.256 -0.5024 -0.0155 0.0991 +33331TIP3 H155385 4.546 2.367 3.190 -2.2993 -0.4856 -0.1137 +33331TIP3 H255386 4.438 2.466 3.227 -1.1922 -0.0267 2.0114 +33332TIP3 OH255387 0.715 0.365 0.744 0.0056 0.2165 -0.6438 +33332TIP3 H155388 0.720 0.415 0.662 -0.0540 -0.3345 -0.9888 +33332TIP3 H255389 0.805 0.343 0.765 0.1559 1.4164 0.1207 +33333TIP3 OH255390 6.498 7.635 0.176 0.4803 0.6273 0.3735 +33333TIP3 H155391 6.539 7.577 0.112 -2.0655 1.1700 -1.9242 +33333TIP3 H255392 6.407 7.606 0.180 0.5669 0.4677 4.0605 +33334TIP3 OH255393 5.270 7.001 0.221 -0.1277 0.2378 0.3744 +33334TIP3 H155394 5.362 6.976 0.235 -0.3899 -0.4036 1.0338 +33334TIP3 H255395 5.224 6.963 0.295 -1.0687 -0.2215 -0.4268 +33335TIP3 OH255396 7.048 2.830 0.726 0.2698 -0.8312 0.3214 +33335TIP3 H155397 7.137 2.857 0.703 -0.3336 -0.0000 -1.2128 +33335TIP3 H255398 7.051 2.811 0.819 2.4555 -2.4916 -0.0216 +33336TIP3 OH255399 3.681 2.621 22.286 0.4368 0.2248 -0.0955 +33336TIP3 H155400 3.716 2.618 22.375 -0.1597 -0.6313 0.1155 +33336TIP3 H255401 3.757 2.603 22.231 0.3904 -1.6401 0.3663 +33337TIP3 OH255402 2.229 4.373 22.767 -0.2580 -0.0045 0.0483 +33337TIP3 H155403 2.269 4.459 22.752 0.0497 -0.2799 -0.7580 +33337TIP3 H255404 2.138 4.392 22.789 0.0942 0.5862 1.0820 +33338TIP3 OH255405 2.801 0.516 20.284 0.1144 -0.0244 0.4211 +33338TIP3 H155406 2.781 0.424 20.270 -0.0235 -0.2146 1.7770 +33338TIP3 H255407 2.779 0.558 20.201 -2.3706 -0.7899 0.6214 +33339TIP3 OH255408 8.904 7.568 1.750 -0.1256 -0.1401 -0.2603 +33339TIP3 H155409 8.974 7.503 1.756 0.4614 0.3790 -1.2769 +33339TIP3 H255410 8.894 7.584 1.656 -1.2029 0.2369 -0.0978 +33340TIP3 OH255411 5.441 6.224 21.763 -0.2583 -0.0384 0.6053 +33340TIP3 H155412 5.449 6.212 21.668 0.1670 -0.9243 0.7452 +33340TIP3 H255413 5.475 6.312 21.778 0.9493 -0.3870 0.0883 +33341TIP3 OH255414 11.228 6.588 3.784 0.0977 0.6629 0.3018 +33341TIP3 H155415 11.231 6.527 3.859 -0.3938 0.3484 0.0753 +33341TIP3 H255416 11.233 6.531 3.707 2.0368 1.0769 0.0756 +33342TIP3 OH255417 10.605 4.173 2.477 -0.4418 -0.1464 0.4955 +33342TIP3 H155418 10.543 4.200 2.545 1.0136 1.4681 1.2644 +33342TIP3 H255419 10.619 4.252 2.425 0.5205 -0.6444 -0.0180 +33343TIP3 OH255420 5.263 11.537 2.354 0.4159 0.2709 0.4493 +33343TIP3 H155421 5.175 11.538 2.391 0.1663 0.2088 -0.1464 +33343TIP3 H255422 5.255 11.489 2.272 1.3507 -1.2752 1.2253 +33344TIP3 OH255423 4.917 10.962 2.025 -0.1049 0.1351 -0.2369 +33344TIP3 H155424 4.848 11.020 2.058 0.2424 1.3010 -1.4923 +33344TIP3 H255425 4.904 10.881 2.073 -3.0534 -0.0779 -1.1739 +33345TIP3 OH255426 5.005 1.429 21.852 0.1408 0.1281 0.0361 +33345TIP3 H155427 4.938 1.474 21.801 1.0806 1.1661 -0.3164 +33345TIP3 H255428 5.064 1.392 21.786 0.3943 -0.0333 0.3518 +33346TIP3 OH255429 4.707 9.179 21.312 0.1292 0.0655 -0.3916 +33346TIP3 H155430 4.689 9.121 21.386 -1.2047 -0.0084 -0.7351 +33346TIP3 H255431 4.772 9.241 21.345 0.6031 -0.8147 0.3879 +33347TIP3 OH255432 1.930 11.163 21.992 -0.2258 0.6097 -0.0965 +33347TIP3 H155433 1.896 11.074 21.990 -0.9639 0.8953 -0.7492 +33347TIP3 H255434 1.925 11.188 22.085 -1.8099 0.6247 -0.1522 +33348TIP3 OH255435 9.195 11.111 4.140 0.1153 -0.2314 -0.9071 +33348TIP3 H155436 9.272 11.066 4.105 -0.0814 -1.1800 -0.1650 +33348TIP3 H255437 9.132 11.041 4.157 0.1675 0.1890 1.2276 +33349TIP3 OH255438 11.010 9.516 1.664 0.4844 0.3223 0.1924 +33349TIP3 H155439 10.987 9.559 1.746 1.4512 -1.4890 1.4923 +33349TIP3 H255440 10.929 9.474 1.636 0.2431 0.6040 0.4624 +33350TIP3 OH255441 6.538 3.436 20.252 -0.1597 0.4581 0.0786 +33350TIP3 H155442 6.619 3.408 20.208 -1.6139 -0.3238 -2.2641 +33350TIP3 H255443 6.490 3.354 20.267 0.1294 0.7094 3.0599 +33351TIP3 OH255444 10.471 3.752 21.798 0.0156 -0.0088 0.3995 +33351TIP3 H155445 10.413 3.684 21.765 1.5990 -1.0661 -0.3600 +33351TIP3 H255446 10.541 3.704 21.843 1.9398 0.9552 -1.3696 +33352TIP3 OH255447 10.909 2.164 21.427 0.7246 0.2757 -0.1315 +33352TIP3 H155448 10.872 2.164 21.339 0.7244 2.1757 -0.1710 +33352TIP3 H255449 10.892 2.251 21.461 0.8363 -0.3688 1.7297 +33353TIP3 OH255450 2.728 1.362 0.941 -0.0699 -0.3272 0.2277 +33353TIP3 H155451 2.720 1.322 0.854 -2.6438 0.8459 -0.1719 +33353TIP3 H255452 2.685 1.299 1.000 1.7069 -1.1414 0.7276 +33354TIP3 OH255453 10.959 5.892 2.731 0.0134 0.0007 -0.0836 +33354TIP3 H155454 10.966 5.863 2.640 1.2049 0.2320 -0.0737 +33354TIP3 H255455 10.940 5.812 2.780 -0.2892 -0.1800 -0.4863 +33355TIP3 OH255456 8.946 4.565 3.692 0.3552 0.5843 -0.0873 +33355TIP3 H155457 9.030 4.554 3.735 -0.2259 1.7799 1.4683 +33355TIP3 H255458 8.882 4.568 3.764 -1.1265 -1.0188 -1.2477 +33356TIP3 OH255459 6.655 6.895 3.439 0.3514 0.1542 0.1724 +33356TIP3 H155460 6.677 6.988 3.439 1.6687 -0.1140 -1.1592 +33356TIP3 H255461 6.567 6.891 3.476 0.1456 1.9585 -0.0215 +33357TIP3 OH255462 6.037 5.338 2.206 -0.0860 -0.0046 0.6501 +33357TIP3 H155463 6.059 5.312 2.295 1.4017 1.5732 0.7921 +33357TIP3 H255464 6.117 5.376 2.171 -0.9527 0.4414 -0.9701 +33358TIP3 OH255465 6.398 1.070 23.398 0.0104 0.2397 0.2711 +33358TIP3 H155466 6.395 1.144 23.337 -0.4303 0.7391 0.8863 +33358TIP3 H255467 6.365 0.996 23.346 -0.1630 0.6106 -0.1610 +33359TIP3 OH255468 0.495 10.695 23.583 0.1210 -0.0817 0.1578 +33359TIP3 H155469 0.469 10.782 23.552 1.7117 0.3565 -0.0390 +33359TIP3 H255470 0.547 10.659 23.512 1.2584 -0.3075 1.0680 +33360TIP3 OH255471 2.068 3.910 21.947 0.7113 -0.8087 0.4342 +33360TIP3 H155472 2.026 3.838 21.995 -2.6729 0.8092 0.1922 +33360TIP3 H255473 2.088 3.872 21.861 0.4473 -1.8686 0.8185 +33361TIP3 OH255474 6.575 7.291 1.507 -0.1389 -0.1701 -0.3825 +33361TIP3 H155475 6.660 7.256 1.534 -0.3417 0.3028 0.9543 +33361TIP3 H255476 6.560 7.365 1.566 -1.7472 -0.6107 -0.1942 +33362TIP3 OH255477 6.677 4.025 21.141 0.2173 -0.3411 -0.3388 +33362TIP3 H155478 6.615 3.996 21.075 1.3362 -1.7248 -0.8401 +33362TIP3 H255479 6.739 4.080 21.093 -0.5122 0.9074 0.1228 +33363TIP3 OH255480 6.203 3.856 3.465 -0.3386 -0.2359 0.4168 +33363TIP3 H155481 6.136 3.823 3.525 -0.0130 -0.7468 0.5084 +33363TIP3 H255482 6.259 3.912 3.518 0.6799 -1.6574 0.9111 +33364TIP3 OH255483 3.061 2.340 0.774 0.5621 0.1568 -0.0385 +33364TIP3 H155484 2.977 2.386 0.766 0.1787 -0.8458 -2.2276 +33364TIP3 H255485 3.123 2.409 0.797 -0.3612 1.4437 -1.2547 +33365TIP3 OH255486 8.108 6.004 1.127 -0.2245 0.0872 -0.6708 +33365TIP3 H155487 8.120 5.940 1.057 0.4672 -0.6784 0.1441 +33365TIP3 H255488 8.182 5.991 1.186 -1.4771 -0.1758 0.9050 +33366TIP3 OH255489 3.390 7.340 20.723 0.6264 0.0091 -0.2228 +33366TIP3 H155490 3.425 7.258 20.759 -0.5946 -0.9244 -1.0565 +33366TIP3 H255491 3.443 7.358 20.646 0.0965 -0.7034 -0.7614 +33367TIP3 OH255492 10.167 6.103 20.780 -0.2671 0.1332 0.2084 +33367TIP3 H155493 10.182 6.192 20.814 0.9838 -0.1430 0.4282 +33367TIP3 H255494 10.212 6.046 20.842 0.0879 -0.5502 -0.6611 +33368TIP3 OH255495 5.916 6.239 2.053 0.1751 0.4020 0.0028 +33368TIP3 H155496 5.937 6.151 2.086 -0.8779 0.2160 0.2164 +33368TIP3 H255497 5.848 6.271 2.112 -0.4467 0.7986 -0.9051 +33369TIP3 OH255498 9.435 4.619 3.123 0.0244 -0.1676 -0.0189 +33369TIP3 H155499 9.412 4.698 3.171 0.3035 0.1941 -0.4646 +33369TIP3 H255500 9.500 4.649 3.058 -0.4101 -0.6189 -0.6727 +33370TIP3 OH255501 7.909 10.923 2.852 0.2271 -0.6547 -0.1150 +33370TIP3 H155502 7.902 10.935 2.947 -1.6120 1.2077 -0.4093 +33370TIP3 H255503 7.870 10.837 2.836 -1.1832 -0.1996 0.6743 +33371TIP3 OH255504 8.685 3.974 22.228 -0.3240 -0.5656 0.4054 +33371TIP3 H155505 8.639 3.891 22.211 0.7142 -1.2900 1.0177 +33371TIP3 H255506 8.762 3.971 22.171 0.6030 -0.8051 1.6237 +33372TIP3 OH255507 10.158 6.454 0.956 0.1927 0.1647 0.2386 +33372TIP3 H155508 10.205 6.517 1.010 -0.8203 0.0495 1.2882 +33372TIP3 H255509 10.104 6.508 0.898 -1.0478 0.2973 1.4706 +33373TIP3 OH255510 8.128 10.462 2.695 0.2615 0.0525 -0.0861 +33373TIP3 H155511 8.094 10.406 2.624 2.7908 -1.3939 -0.2876 +33373TIP3 H255512 8.124 10.406 2.773 -0.9581 1.0648 0.6101 +33374TIP3 OH255513 2.626 6.280 23.328 -0.2123 -0.3336 0.2361 +33374TIP3 H155514 2.667 6.233 23.401 -0.2134 1.8072 1.7242 +33374TIP3 H255515 2.644 6.372 23.346 -2.3963 0.4383 -1.1266 +33375TIP3 OH255516 6.604 0.542 0.827 -0.7466 -0.6434 0.5322 +33375TIP3 H155517 6.632 0.497 0.906 1.7900 0.9384 0.6672 +33375TIP3 H255518 6.643 0.491 0.755 0.8947 0.3985 0.6163 +33376TIP3 OH255519 4.822 8.396 20.533 -0.3738 0.4097 -0.4986 +33376TIP3 H155520 4.906 8.439 20.549 -0.1718 -0.5315 1.2058 +33376TIP3 H255521 4.759 8.468 20.529 0.5240 1.1747 -2.2801 +33377TIP3 OH255522 8.475 9.950 1.142 0.8985 0.2418 -0.4704 +33377TIP3 H155523 8.499 9.858 1.158 0.4772 0.2536 0.2640 +33377TIP3 H255524 8.423 9.975 1.218 -1.0407 0.3629 -1.7626 +33378TIP3 OH255525 1.753 5.972 21.910 -0.1991 -0.9017 0.3586 +33378TIP3 H155526 1.746 5.946 21.818 -1.1826 0.9227 -0.1346 +33378TIP3 H255527 1.781 5.893 21.955 -1.3358 -2.2963 -1.2606 +33379TIP3 OH255528 5.158 3.235 0.617 0.0639 0.0200 -0.3822 +33379TIP3 H155529 5.179 3.239 0.711 -1.4673 2.0270 -0.0542 +33379TIP3 H255530 5.064 3.216 0.614 0.7070 -3.6889 -1.6776 +33380TIP3 OH255531 10.944 10.651 20.058 -0.0024 -0.6596 -0.2951 +33380TIP3 H155532 10.987 10.655 19.973 -1.2510 -3.1450 -1.1209 +33380TIP3 H255533 11.013 10.624 20.119 0.5745 -0.2819 -0.7709 +33381TIP3 OH255534 4.277 11.180 2.492 -0.2759 0.2512 -0.0601 +33381TIP3 H155535 4.300 11.226 2.573 -3.2393 1.9528 -0.0322 +33381TIP3 H255536 4.284 11.247 2.424 0.4119 -0.6800 -0.9299 +33382TIP3 OH255537 4.968 0.489 22.248 0.4351 -0.3550 0.1659 +33382TIP3 H155538 5.050 0.504 22.294 1.0195 -1.8718 -0.3473 +33382TIP3 H255539 4.932 0.410 22.287 -1.1777 0.6804 0.8826 +33383TIP3 OH255540 4.253 3.116 0.177 0.4636 -0.2575 -0.2633 +33383TIP3 H155541 4.277 3.049 0.113 0.4799 -0.7733 0.2689 +33383TIP3 H255542 4.279 3.199 0.137 -0.1759 -0.5056 -1.2179 +33384TIP3 OH255543 9.052 6.570 2.563 -0.1792 -0.1562 -0.0473 +33384TIP3 H155544 9.076 6.505 2.629 0.4706 -0.2380 -0.3521 +33384TIP3 H255545 9.018 6.519 2.490 -2.9751 0.0407 1.0200 +33385TIP3 OH255546 6.858 2.149 2.692 -0.1189 -0.2886 0.5439 +33385TIP3 H155547 6.918 2.224 2.690 -0.8655 0.4614 2.5686 +33385TIP3 H255548 6.784 2.180 2.745 -0.8736 -2.1769 0.6739 +33386TIP3 OH255549 4.053 7.562 22.279 0.3617 0.8399 0.0038 +33386TIP3 H155550 4.016 7.645 22.310 2.7051 1.8467 0.3422 +33386TIP3 H255551 4.116 7.538 22.347 -0.5747 -1.5192 0.1350 +33387TIP3 OH255552 0.446 6.688 1.539 -0.3619 -0.3649 0.1058 +33387TIP3 H155553 0.480 6.730 1.618 1.5519 1.2271 -1.4660 +33387TIP3 H255554 0.358 6.658 1.564 -0.6673 1.9456 2.2168 +33388TIP3 OH255555 2.362 9.516 2.521 0.5358 0.5158 -0.6659 +33388TIP3 H155556 2.372 9.609 2.538 0.9055 0.1220 1.6720 +33388TIP3 H255557 2.398 9.473 2.599 -0.2019 -1.5786 -1.3884 +33389TIP3 OH255558 5.695 1.928 0.103 0.2590 0.2138 -0.4091 +33389TIP3 H155559 5.742 1.939 0.185 -0.3447 -0.4884 0.0485 +33389TIP3 H255560 5.753 1.875 0.048 0.2632 -0.1316 -0.0743 +33390TIP3 OH255561 10.138 5.746 23.176 0.2143 0.2467 -0.0652 +33390TIP3 H155562 10.127 5.688 23.100 0.0198 1.6033 -1.1080 +33390TIP3 H255563 10.230 5.736 23.200 0.6755 0.9681 -1.4695 +33391TIP3 OH255564 2.100 9.241 2.860 0.1746 0.2707 0.3131 +33391TIP3 H155565 2.080 9.332 2.838 0.6373 0.2413 -0.2817 +33391TIP3 H255566 2.040 9.190 2.807 -2.0281 0.2230 2.6816 +33392TIP3 OH255567 9.092 9.745 22.954 0.2544 -0.2483 0.3332 +33392TIP3 H155568 9.124 9.811 22.893 -0.6228 -1.0093 -1.0092 +33392TIP3 H255569 9.078 9.792 23.035 1.3865 0.8192 -0.0631 +33393TIP3 OH255570 5.173 4.867 0.019 0.1427 0.0654 -0.5244 +33393TIP3 H155571 5.139 4.949 0.054 -0.8897 -0.0448 -1.2409 +33393TIP3 H255572 5.242 4.894 -0.042 -0.2088 0.4079 -0.7750 +33394TIP3 OH255573 9.181 6.625 22.295 0.3160 -0.6272 -0.2616 +33394TIP3 H155574 9.130 6.692 22.249 0.2242 -1.2630 -1.1068 +33394TIP3 H255575 9.272 6.651 22.281 0.2570 0.2835 0.9048 +33395TIP3 OH255576 7.213 10.744 19.714 -0.4313 -0.8503 -0.0769 +33395TIP3 H155577 7.150 10.714 19.780 -0.9239 -0.9474 -0.5858 +33395TIP3 H255578 7.175 10.718 19.631 -0.8908 1.1494 -0.5482 +33396TIP3 OH255579 10.576 10.363 22.684 -0.0615 0.2129 -0.2289 +33396TIP3 H155580 10.590 10.430 22.751 -0.8609 -0.0073 0.1764 +33396TIP3 H255581 10.659 10.358 22.637 0.5458 0.3281 0.7987 +33397TIP3 OH255582 6.013 9.092 1.609 -0.2614 -0.3698 0.1177 +33397TIP3 H155583 5.950 9.040 1.558 1.0492 -0.1217 -1.8657 +33397TIP3 H255584 6.047 9.032 1.675 -0.9527 -1.1394 -0.2100 +33398TIP3 OH255585 5.317 2.250 2.361 0.4201 0.1870 0.0667 +33398TIP3 H155586 5.249 2.295 2.411 -1.5776 -1.7144 -0.7764 +33398TIP3 H255587 5.356 2.319 2.307 -1.0489 1.3049 0.3530 +33399TIP3 OH255588 10.807 1.145 3.846 0.0724 -0.1646 0.1700 +33399TIP3 H155589 10.836 1.054 3.838 -0.9458 -0.4671 -0.3559 +33399TIP3 H255590 10.785 1.171 3.757 -0.5393 0.2793 0.4380 +33400TIP3 OH255591 0.121 1.493 2.915 0.2597 -0.3441 -0.2616 +33400TIP3 H155592 0.025 1.495 2.911 0.2289 -0.9421 0.0776 +33400TIP3 H255593 0.142 1.404 2.942 0.7609 0.7061 3.4116 +33401TIP3 OH255594 0.297 7.027 22.482 0.0082 0.1965 0.0935 +33401TIP3 H155595 0.262 7.116 22.491 -0.8272 -0.0052 -0.9997 +33401TIP3 H255596 0.383 7.040 22.442 0.4342 0.5717 1.0758 +33402TIP3 OH255597 1.764 11.665 23.136 0.6366 -0.0714 -0.2434 +33402TIP3 H155598 1.820 11.689 23.062 -0.9713 0.5946 -1.2975 +33402TIP3 H255599 1.742 11.573 23.120 0.8111 -0.1160 -0.2360 +33403TIP3 OH255600 10.564 1.801 1.674 1.1998 -0.7659 0.5267 +33403TIP3 H155601 10.565 1.879 1.618 -0.6243 -0.9274 0.1994 +33403TIP3 H255602 10.577 1.728 1.613 -0.8860 -0.9491 0.2318 +33404TIP3 OH255603 2.123 7.953 21.414 0.1544 0.1931 0.1801 +33404TIP3 H155604 2.175 7.996 21.347 0.0340 -0.7160 -0.5231 +33404TIP3 H255605 2.039 7.936 21.372 0.2703 -0.8946 0.3568 +33405TIP3 OH255606 2.313 9.298 3.048 -0.4543 -0.0808 0.3705 +33405TIP3 H155607 2.319 9.210 3.087 -0.1724 0.3856 1.4235 +33405TIP3 H255608 2.236 9.294 2.992 0.0489 -1.2587 -0.2732 +33406TIP3 OH255609 4.264 9.225 1.361 0.3351 -0.2580 0.0403 +33406TIP3 H155610 4.303 9.225 1.448 -1.6030 0.5188 0.9814 +33406TIP3 H255611 4.180 9.180 1.372 0.1745 -0.4086 -1.4983 +33407TIP3 OH255612 7.307 3.754 23.019 -0.3415 0.9275 0.3371 +33407TIP3 H155613 7.260 3.764 23.102 1.4325 -2.1719 1.9232 +33407TIP3 H255614 7.255 3.690 22.970 0.2133 0.3519 0.4795 +33408TIP3 OH255615 1.886 0.453 3.684 -0.1788 -0.3962 -0.1820 +33408TIP3 H155616 1.954 0.428 3.746 -1.2978 0.1201 1.3166 +33408TIP3 H255617 1.844 0.529 3.724 -0.9190 -0.0241 -1.6056 +33409TIP3 OH255618 1.654 3.096 18.869 0.1080 0.0877 0.2928 +33409TIP3 H155619 1.622 3.114 18.780 2.0078 -1.3906 -0.7724 +33409TIP3 H255620 1.575 3.090 18.922 -1.1118 0.7418 -1.3429 +33410TIP3 OH255621 7.691 8.194 0.148 -0.3154 0.2134 -0.5260 +33410TIP3 H155622 7.759 8.220 0.210 -0.7969 -1.4337 0.8032 +33410TIP3 H255623 7.684 8.267 0.087 1.4253 1.1543 0.3206 +33411TIP3 OH255624 10.161 5.848 21.824 0.1470 -0.6365 -0.4478 +33411TIP3 H155625 10.130 5.926 21.777 0.4738 -0.7998 -0.9432 +33411TIP3 H255626 10.081 5.800 21.845 -0.0700 -0.0939 0.0047 +33412TIP3 OH255627 11.641 2.538 21.984 0.4986 0.2052 0.4992 +33412TIP3 H155628 11.707 2.493 21.931 -2.7529 -3.0230 -1.2154 +33412TIP3 H255629 11.626 2.621 21.939 2.6888 0.6731 0.5124 +33413TIP3 OH255630 4.048 7.291 21.075 0.1333 0.4566 0.5912 +33413TIP3 H155631 4.106 7.359 21.039 0.3852 0.0412 0.1984 +33413TIP3 H255632 4.003 7.334 21.148 2.4934 0.2114 2.3075 +33414TIP3 OH255633 7.492 11.557 1.283 -0.4076 -0.2021 0.0979 +33414TIP3 H155634 7.425 11.576 1.217 1.0910 2.1644 -0.8713 +33414TIP3 H255635 7.536 11.478 1.251 -0.4032 0.3026 -1.1851 +33415TIP3 OH255636 0.461 3.723 22.669 0.1141 -0.3505 -0.2901 +33415TIP3 H155637 0.538 3.758 22.624 -0.6652 0.6478 -0.9160 +33415TIP3 H255638 0.494 3.650 22.721 1.6575 0.6866 0.2665 +33416TIP3 OH255639 3.446 4.852 2.794 0.1039 -0.1724 -0.1154 +33416TIP3 H155640 3.383 4.794 2.838 -1.5274 1.7885 0.2921 +33416TIP3 H255641 3.512 4.870 2.861 0.7751 -1.7107 -0.3278 +33417TIP3 OH255642 1.730 9.769 21.833 -0.4531 -0.2051 -0.1220 +33417TIP3 H155643 1.654 9.792 21.886 0.5803 0.1165 1.2822 +33417TIP3 H255644 1.715 9.811 21.749 -1.5742 0.3054 0.3177 +33418TIP3 OH255645 9.034 8.927 23.432 -0.4803 0.4371 -0.2496 +33418TIP3 H155646 8.954 8.969 23.464 -0.5182 0.2348 -0.0754 +33418TIP3 H255647 9.048 8.965 23.346 1.4483 3.4750 1.2418 +33419TIP3 OH255648 3.665 5.548 0.703 0.1947 -0.5237 -0.1744 +33419TIP3 H155649 3.755 5.518 0.695 1.0540 2.3093 -2.9491 +33419TIP3 H255650 3.666 5.610 0.776 0.3749 -0.8832 0.1273 +33420TIP3 OH255651 6.188 2.019 2.167 0.4895 -0.0796 -0.5174 +33420TIP3 H155652 6.141 1.986 2.244 0.0342 0.2620 -0.6466 +33420TIP3 H255653 6.164 1.958 2.097 0.7490 -0.2756 -0.4385 +33421TIP3 OH255654 7.290 3.777 2.937 -0.3525 -0.3759 -0.8512 +33421TIP3 H155655 7.222 3.789 3.003 -0.0116 -0.4321 -0.4877 +33421TIP3 H255656 7.351 3.849 2.951 0.2924 -0.9866 -0.3879 +33422TIP3 OH255657 7.144 4.636 22.685 0.1005 0.1097 0.4503 +33422TIP3 H155658 7.146 4.717 22.634 -0.0090 0.0826 0.4020 +33422TIP3 H255659 7.235 4.604 22.684 0.2092 0.4037 0.7519 +33423TIP3 OH255660 8.477 0.334 22.582 -0.3097 0.5794 -0.2242 +33423TIP3 H155661 8.439 0.377 22.659 -0.7421 -0.4817 0.1658 +33423TIP3 H255662 8.425 0.367 22.508 -1.5272 -0.2793 0.2182 +33424TIP3 OH255663 4.271 6.788 23.208 0.0280 -0.3137 -0.1781 +33424TIP3 H155664 4.187 6.743 23.201 -0.7746 0.9303 0.9039 +33424TIP3 H255665 4.336 6.719 23.197 -1.1405 -1.5154 0.1354 +33425TIP3 OH255666 10.225 11.637 3.633 0.4091 -0.6762 -0.5413 +33425TIP3 H155667 10.274 11.718 3.618 1.0030 -0.9023 0.1413 +33425TIP3 H255668 10.290 11.568 3.625 -0.0430 -1.0722 -0.8466 +33426TIP3 OH255669 0.824 6.637 18.898 -0.4082 0.1672 -0.2970 +33426TIP3 H155670 0.782 6.711 18.855 -0.3532 -0.5279 -1.5781 +33426TIP3 H255671 0.753 6.574 18.912 -0.4269 0.3815 0.6499 +33427TIP3 OH255672 1.838 9.039 21.705 0.1038 0.2989 0.7582 +33427TIP3 H155673 1.744 9.038 21.718 0.1764 0.5590 1.3473 +33427TIP3 H255674 1.870 9.104 21.768 0.8583 -1.1076 1.8869 +33428TIP3 OH255675 5.396 5.956 0.513 0.0798 0.1597 -0.2421 +33428TIP3 H155676 5.469 5.951 0.574 -0.0844 -1.8680 -0.1440 +33428TIP3 H255677 5.412 5.885 0.451 -0.9138 0.7861 -1.2627 +33429TIP3 OH255678 10.169 4.988 2.643 -0.0473 0.1070 -0.5760 +33429TIP3 H155679 10.197 4.897 2.657 0.5324 0.3655 -0.0236 +33429TIP3 H255680 10.249 5.040 2.650 -0.3983 0.6775 -0.7276 +33430TIP3 OH255681 1.879 9.476 1.620 0.7595 0.0121 -0.6752 +33430TIP3 H155682 1.916 9.419 1.688 0.6970 0.7593 0.0047 +33430TIP3 H255683 1.850 9.554 1.667 -1.2490 -0.3266 -1.2639 +33431TIP3 OH255684 5.632 1.879 23.329 0.2137 0.0885 -0.0033 +33431TIP3 H155685 5.565 1.844 23.271 0.0289 2.0762 -1.0869 +33431TIP3 H255686 5.637 1.972 23.306 2.8485 0.1497 0.5327 +33432TIP3 OH255687 0.448 2.800 23.429 0.4703 -0.3302 0.1274 +33432TIP3 H155688 0.423 2.892 23.419 0.6510 -0.4470 -1.7985 +33432TIP3 H255689 0.368 2.756 23.459 -0.0742 0.1898 -0.5346 +33433TIP3 OH255690 1.704 4.883 0.506 -0.5548 -0.1030 0.9836 +33433TIP3 H155691 1.651 4.961 0.521 -0.4003 -0.0177 1.0989 +33433TIP3 H255692 1.702 4.836 0.589 -2.9440 -1.6781 0.1373 +33434TIP3 OH255693 6.349 10.912 21.388 0.0830 0.2853 0.4340 +33434TIP3 H155694 6.396 10.976 21.441 1.7014 -0.4648 -0.0296 +33434TIP3 H255695 6.413 10.881 21.325 -1.3138 -0.1360 -0.8349 +33435TIP3 OH255696 4.705 6.219 22.451 0.4392 0.2056 -0.2804 +33435TIP3 H155697 4.663 6.263 22.525 -0.2651 2.3606 -1.8664 +33435TIP3 H255698 4.794 6.202 22.481 0.0936 0.7772 1.1680 +33436TIP3 OH255699 3.785 5.230 1.666 -0.5353 0.2910 0.3304 +33436TIP3 H155700 3.879 5.233 1.681 -0.1578 3.0510 -1.7285 +33436TIP3 H255701 3.763 5.137 1.663 2.2100 -0.4216 0.3118 +33437TIP3 OH255702 4.004 8.807 22.881 -0.0264 -0.1080 0.1764 +33437TIP3 H155703 4.017 8.900 22.899 0.7066 -0.5539 2.1704 +33437TIP3 H255704 4.091 8.773 22.863 0.0794 -0.8388 1.8761 +33438TIP3 OH255705 10.357 10.160 1.589 -0.0399 -0.5071 -0.1856 +33438TIP3 H155706 10.427 10.216 1.624 -1.6357 2.4926 -1.4028 +33438TIP3 H255707 10.288 10.164 1.656 -0.5304 -0.1950 -0.7009 +33439TIP3 OH255708 10.563 2.097 19.741 -0.0755 0.0527 0.2291 +33439TIP3 H155709 10.585 2.094 19.648 -2.1593 -1.6606 -0.2638 +33439TIP3 H255710 10.502 2.171 19.749 0.9639 0.9096 0.4794 +33440TIP3 OH255711 0.048 5.526 19.660 0.2275 0.1944 -0.3569 +33440TIP3 H155712 -0.038 5.488 19.642 0.2061 0.7276 -1.5227 +33440TIP3 H255713 0.084 5.473 19.732 0.2470 -2.0870 -1.9339 +33441TIP3 OH255714 3.771 3.778 3.195 -0.4172 0.7679 0.2977 +33441TIP3 H155715 3.772 3.813 3.106 -2.0987 -1.4016 -0.6714 +33441TIP3 H255716 3.678 3.778 3.220 -0.0418 0.7086 1.8010 +33442TIP3 OH255717 1.279 7.955 23.059 -0.5309 -0.3203 -0.0897 +33442TIP3 H155718 1.186 7.980 23.054 -0.8592 -1.5031 -0.1454 +33442TIP3 H255719 1.287 7.909 23.142 0.3245 0.9546 0.5581 +33443TIP3 OH255720 1.113 10.632 20.943 0.2148 -0.6461 -0.3786 +33443TIP3 H155721 1.178 10.608 21.010 -0.1728 0.1764 0.3056 +33443TIP3 H255722 1.166 10.652 20.865 0.7242 -0.8615 -0.0950 +33444TIP3 OH255723 9.157 7.181 2.231 -0.3130 -0.2527 0.2375 +33444TIP3 H155724 9.116 7.173 2.317 0.5670 1.7140 0.8954 +33444TIP3 H255725 9.084 7.189 2.170 -0.9943 2.0247 1.2611 +33445TIP3 OH255726 6.127 4.390 3.261 0.2501 0.0840 -0.3182 +33445TIP3 H155727 6.159 4.337 3.333 1.8418 -2.5364 -2.7706 +33445TIP3 H255728 6.074 4.330 3.209 -0.6137 1.8143 -1.5200 +33446TIP3 OH255729 10.142 3.150 3.598 0.0765 0.3881 -0.4019 +33446TIP3 H155730 10.105 3.086 3.538 0.4281 -0.1173 -0.0805 +33446TIP3 H255731 10.075 3.218 3.604 -0.4819 -0.1525 -0.4092 +33447TIP3 OH255732 2.443 0.157 2.755 -0.1177 0.2158 -0.1549 +33447TIP3 H155733 2.518 0.164 2.696 -0.4628 1.9432 -0.4234 +33447TIP3 H255734 2.394 0.081 2.722 1.1199 -0.5082 -0.3962 +33448TIP3 OH255735 8.643 9.340 22.271 -0.2275 0.3056 0.0455 +33448TIP3 H155736 8.642 9.403 22.200 0.2092 -0.4177 -0.6204 +33448TIP3 H255737 8.618 9.390 22.348 -0.3729 1.1751 -0.5552 +33449TIP3 OH255738 4.918 5.819 0.493 -0.3887 -0.0061 -0.2012 +33449TIP3 H155739 4.899 5.855 0.580 -1.2439 -1.9814 0.4986 +33449TIP3 H255740 4.969 5.887 0.450 -1.0255 1.5721 1.3746 +33450TIP3 OH255741 4.452 9.747 21.733 -0.3014 0.4797 0.0765 +33450TIP3 H155742 4.466 9.741 21.639 -0.6355 -1.1866 0.1079 +33450TIP3 H255743 4.523 9.804 21.764 1.2997 -0.8692 -0.8991 +33451TIP3 OH255744 2.613 2.931 0.111 -0.4782 -0.1462 0.0818 +33451TIP3 H155745 2.551 2.863 0.139 -0.3679 -0.7723 -1.1297 +33451TIP3 H255746 2.655 2.960 0.192 -0.4320 -1.6197 0.6122 +33452TIP3 OH255747 5.726 1.281 3.274 0.3498 0.3805 0.1739 +33452TIP3 H155748 5.745 1.275 3.180 -0.5951 -0.8580 0.0485 +33452TIP3 H255749 5.644 1.330 3.279 0.5121 0.6382 0.3864 +33453TIP3 OH255750 6.510 3.179 0.744 0.0568 0.4585 -0.1311 +33453TIP3 H155751 6.420 3.177 0.713 0.6550 0.3503 -2.0500 +33453TIP3 H255752 6.528 3.272 0.759 -0.2299 0.5283 -0.2165 +33454TIP3 OH255753 10.634 3.145 19.663 0.5574 0.4615 0.3140 +33454TIP3 H155754 10.707 3.206 19.652 1.1170 -0.2095 0.2579 +33454TIP3 H255755 10.558 3.201 19.678 1.1910 1.1500 1.0029 +33455TIP3 OH255756 11.570 9.236 3.278 0.3205 0.3537 -0.5150 +33455TIP3 H155757 11.551 9.285 3.198 -0.8146 -1.9255 -1.7150 +33455TIP3 H255758 11.642 9.177 3.255 -0.2845 -0.6170 0.0125 +33456TIP3 OH255759 9.619 10.181 22.801 0.0462 0.2290 0.2736 +33456TIP3 H155760 9.617 10.100 22.750 0.0607 -0.9927 2.1289 +33456TIP3 H255761 9.708 10.186 22.835 0.3734 1.6298 -0.6630 +33457TIP3 OH255762 5.900 9.430 22.206 -0.0502 0.5129 0.5493 +33457TIP3 H155763 5.818 9.440 22.157 -0.2576 -0.9806 0.5564 +33457TIP3 H255764 5.960 9.493 22.165 -1.0049 1.1857 0.1441 +33458TIP3 OH255765 9.343 3.172 22.610 0.0014 0.1420 0.3326 +33458TIP3 H155766 9.363 3.259 22.643 -1.4716 0.1358 1.3652 +33458TIP3 H255767 9.249 3.175 22.590 0.4323 -0.4435 -2.1386 +33459TIP3 OH255768 3.714 1.386 20.345 0.3915 -0.3017 -0.2001 +33459TIP3 H155769 3.719 1.448 20.272 0.0210 0.0825 0.0926 +33459TIP3 H255770 3.762 1.309 20.315 2.4475 0.7972 0.0990 +33460TIP3 OH255771 9.795 6.721 2.107 -0.4023 0.0975 0.1374 +33460TIP3 H155772 9.759 6.800 2.066 0.2377 0.5681 0.4710 +33460TIP3 H255773 9.770 6.650 2.048 -3.0333 0.1909 0.9910 +33461TIP3 OH255774 5.488 3.445 2.387 0.3590 0.1880 -0.1971 +33461TIP3 H155775 5.564 3.501 2.377 0.2882 0.3240 0.0153 +33461TIP3 H255776 5.500 3.376 2.322 0.6282 0.2471 -0.2111 +33462TIP3 OH255777 10.725 1.107 22.678 -0.3724 0.2471 0.5951 +33462TIP3 H155778 10.664 1.168 22.638 -0.7334 -1.2937 -1.4028 +33462TIP3 H255779 10.669 1.039 22.716 -0.0374 -1.7353 -2.1685 +33463TIP3 OH255780 4.588 11.385 22.046 -0.1784 0.1975 0.3334 +33463TIP3 H155781 4.522 11.408 22.111 0.1527 0.0115 0.7426 +33463TIP3 H255782 4.616 11.297 22.070 -1.3815 -0.6430 -1.1806 +33464TIP3 OH255783 2.803 6.993 19.416 0.2789 0.0183 -0.4877 +33464TIP3 H155784 2.763 6.972 19.332 -1.1448 -1.3752 0.4830 +33464TIP3 H255785 2.855 7.072 19.398 -1.6279 1.0005 -2.2055 +33465TIP3 OH255786 10.530 3.808 4.153 -0.1994 0.1924 -0.6147 +33465TIP3 H155787 10.592 3.822 4.081 2.3250 0.4293 1.4959 +33465TIP3 H255788 10.498 3.719 4.140 1.4771 -0.3675 -1.1402 +33466TIP3 OH255789 7.424 6.053 23.016 -0.3359 0.0967 -0.4290 +33466TIP3 H155790 7.442 6.052 23.110 1.0410 -0.6890 -0.6783 +33466TIP3 H255791 7.402 6.145 22.997 -1.3664 0.1218 0.7638 +33467TIP3 OH255792 1.667 11.515 0.687 -0.4378 1.0424 0.9000 +33467TIP3 H155793 1.661 11.452 0.758 0.7006 0.4440 0.4911 +33467TIP3 H255794 1.701 11.464 0.613 1.3968 2.3067 0.8107 +33468TIP3 OH255795 7.392 10.245 21.234 -0.4055 0.0955 -0.4173 +33468TIP3 H155796 7.379 10.206 21.321 4.0674 -0.2507 0.3345 +33468TIP3 H255797 7.431 10.330 21.251 -0.1467 0.3477 -2.1105 +33469TIP3 OH255798 9.797 9.776 21.070 0.2889 0.0038 -0.3720 +33469TIP3 H155799 9.868 9.830 21.106 -0.0129 1.8322 -2.3307 +33469TIP3 H255800 9.842 9.703 21.028 0.8211 -0.3164 0.7090 +33470TIP3 OH255801 4.758 5.316 20.418 -0.2227 -0.0120 -0.1691 +33470TIP3 H155802 4.761 5.329 20.324 -0.3623 -1.0573 -0.3354 +33470TIP3 H255803 4.668 5.289 20.436 -0.6231 1.6424 0.4895 +33471TIP3 OH255804 1.015 3.582 3.211 0.2048 0.3460 -0.1457 +33471TIP3 H155805 0.985 3.653 3.269 1.6919 -0.1736 1.3570 +33471TIP3 H255806 0.951 3.580 3.140 -0.0258 3.0262 -0.1153 +33472TIP3 OH255807 10.194 0.571 2.417 0.8088 0.5750 0.2211 +33472TIP3 H155808 10.109 0.596 2.454 0.9702 0.3530 0.7628 +33472TIP3 H255809 10.194 0.475 2.420 1.1898 0.5796 0.4956 +33473TIP3 OH255810 6.169 10.576 2.078 -0.0254 0.2719 0.0459 +33473TIP3 H155811 6.217 10.638 2.134 -0.0389 0.6032 -0.3097 +33473TIP3 H255812 6.219 10.572 1.997 0.0618 -0.3077 0.1223 +33474TIP3 OH255813 10.765 5.117 21.494 0.2270 -0.0641 0.0486 +33474TIP3 H155814 10.858 5.142 21.493 0.2163 -0.0245 0.0354 +33474TIP3 H255815 10.731 5.158 21.574 0.0634 0.4962 -0.2998 +33475TIP3 OH255816 9.865 10.166 0.751 0.3936 0.4044 -0.3333 +33475TIP3 H155817 9.794 10.117 0.710 -0.6319 0.6795 1.0492 +33475TIP3 H255818 9.833 10.256 0.755 0.9676 0.5990 -0.0224 +33476TIP3 OH255819 0.331 7.730 2.598 0.0711 0.4124 -0.5835 +33476TIP3 H155820 0.408 7.783 2.576 -0.3437 1.1541 -0.2620 +33476TIP3 H255821 0.333 7.724 2.694 0.1213 -0.1775 -0.6164 +33477TIP3 OH255822 3.892 6.515 20.377 0.0055 -0.0960 -0.5432 +33477TIP3 H155823 3.901 6.421 20.393 -0.5822 0.0788 0.9168 +33477TIP3 H255824 3.916 6.556 20.460 -3.0152 0.8738 -0.0335 +33478TIP3 OH255825 2.367 3.908 19.133 -0.1740 0.1097 0.1752 +33478TIP3 H155826 2.374 3.971 19.062 0.3465 0.6341 0.6855 +33478TIP3 H255827 2.454 3.869 19.141 -0.6144 -1.0755 -0.4827 +33479TIP3 OH255828 1.120 3.416 3.558 0.2105 0.1030 -0.2268 +33479TIP3 H155829 1.151 3.337 3.513 1.6486 0.3167 0.3197 +33479TIP3 H255830 1.195 3.475 3.557 -0.2920 0.7968 0.8784 +33480TIP3 OH255831 0.771 5.263 19.936 -0.3333 0.1119 0.2184 +33480TIP3 H155832 0.843 5.272 19.875 0.3991 -1.0334 0.8914 +33480TIP3 H255833 0.786 5.332 20.001 2.4373 -2.4715 2.5626 +33481TIP3 OH255834 7.103 4.220 0.435 0.0783 0.1852 -0.3977 +33481TIP3 H155835 7.011 4.244 0.439 -0.3211 -1.3482 0.4091 +33481TIP3 H255836 7.147 4.282 0.493 -0.8117 -0.5654 1.1389 +33482TIP3 OH255837 7.707 4.893 0.256 -0.4823 -0.1101 -0.3078 +33482TIP3 H155838 7.776 4.931 0.309 0.9521 -1.1149 -1.3727 +33482TIP3 H255839 7.627 4.904 0.308 0.3955 1.4217 0.7798 +33483TIP3 OH255840 6.467 4.260 1.571 -0.7121 0.2888 0.1652 +33483TIP3 H155841 6.429 4.317 1.504 -1.3478 0.3865 0.6011 +33483TIP3 H255842 6.559 4.251 1.545 -0.7842 0.8883 -0.3358 +33484TIP3 OH255843 10.252 5.111 3.716 -0.2737 0.3186 -0.5496 +33484TIP3 H155844 10.300 5.095 3.797 0.2541 -0.9187 -1.0848 +33484TIP3 H255845 10.215 5.199 3.727 -0.4115 0.0873 1.1238 +33485TIP3 OH255846 8.094 8.628 2.557 -0.6218 0.1388 -0.2143 +33485TIP3 H155847 8.145 8.655 2.480 -0.2273 0.5305 0.1810 +33485TIP3 H255848 8.037 8.558 2.524 -1.2324 1.0253 -1.1239 +33486TIP3 OH255849 4.605 5.891 0.971 0.5742 -0.4656 0.1650 +33486TIP3 H155850 4.596 5.916 0.879 0.2214 -0.3166 0.2360 +33486TIP3 H255851 4.689 5.846 0.976 -0.0302 -1.7373 -0.5118 +33487TIP3 OH255852 11.622 2.581 3.477 -0.0238 -0.4559 -0.3542 +33487TIP3 H155853 11.687 2.524 3.520 2.1781 2.3013 0.2339 +33487TIP3 H255854 11.545 2.575 3.534 0.1051 -2.7386 -0.2910 +33488TIP3 OH255855 5.155 1.780 13.110 0.1945 0.4084 -0.3194 +33488TIP3 H155856 5.123 1.837 13.180 0.5775 1.4580 -0.9811 +33488TIP3 H255857 5.092 1.791 13.039 0.1567 -0.1626 -0.3771 +33489TIP3 OH255858 0.048 5.828 23.356 -0.2285 -0.6072 -0.8379 +33489TIP3 H155859 0.073 5.806 23.266 -2.8084 -2.3938 -1.2285 +33489TIP3 H255860 0.068 5.749 23.407 0.6536 0.1780 0.0734 +33490TIP3 OH255861 3.355 8.914 1.389 -0.3102 0.3257 -0.1218 +33490TIP3 H155862 3.318 8.979 1.329 -1.4758 -0.6264 -0.4760 +33490TIP3 H255863 3.448 8.909 1.364 -0.8387 -0.3198 -2.1453 +33491TIP3 OH255864 4.961 10.818 1.407 0.1154 -0.4640 0.2173 +33491TIP3 H155865 4.875 10.858 1.398 0.5217 0.3116 -0.3771 +33491TIP3 H255866 5.020 10.877 1.359 0.7452 -1.7544 -0.6468 +33492TIP3 OH255867 9.091 10.146 0.573 -0.1985 0.4242 -0.1541 +33492TIP3 H155868 9.166 10.199 0.545 -0.7235 1.7085 0.7788 +33492TIP3 H255869 9.121 10.055 0.562 1.8131 0.8814 0.9720 +33493TIP3 OH255870 7.791 7.127 2.895 0.1271 0.4429 0.0250 +33493TIP3 H155871 7.800 7.116 2.990 0.6026 0.0382 -0.0581 +33493TIP3 H255872 7.817 7.218 2.879 -0.1320 0.5693 0.3000 +33494TIP3 OH255873 6.887 10.523 23.102 0.3252 -0.2564 0.1502 +33494TIP3 H155874 6.894 10.554 23.012 -2.4302 -1.3929 -0.5791 +33494TIP3 H255875 6.911 10.599 23.156 0.6712 0.8723 -1.5276 +33495TIP3 OH255876 6.896 3.695 22.199 -0.0844 -0.5319 0.0158 +33495TIP3 H155877 6.899 3.620 22.259 -1.4221 1.0238 2.1682 +33495TIP3 H255878 6.933 3.767 22.250 1.0838 0.3575 -1.9772 +33496TIP3 OH255879 2.375 11.033 20.271 -0.0053 -0.0698 -0.6728 +33496TIP3 H155880 2.467 11.018 20.293 -0.3795 0.1223 1.2673 +33496TIP3 H255881 2.352 10.959 20.215 0.8747 -1.1084 0.2802 +33497TIP3 OH255882 0.969 11.603 1.876 0.4470 0.4450 -0.0052 +33497TIP3 H155883 0.941 11.647 1.797 0.3831 1.8542 0.7771 +33497TIP3 H255884 0.895 11.547 1.901 -0.6373 2.0786 0.5549 +33498TIP3 OH255885 3.097 2.932 3.107 0.2179 -0.2361 0.4378 +33498TIP3 H155886 3.124 2.934 3.199 -1.7490 0.8773 1.0296 +33498TIP3 H255887 3.059 3.018 3.091 0.1031 -0.5783 -1.3115 +33499TIP3 OH255888 7.781 5.247 21.391 0.5383 0.0093 0.2796 +33499TIP3 H155889 7.776 5.301 21.469 0.6507 0.0840 0.2340 +33499TIP3 H255890 7.690 5.222 21.373 0.6525 -1.3693 1.3876 +33500TIP3 OH255891 7.593 6.979 21.508 0.0074 0.4621 -0.1383 +33500TIP3 H155892 7.672 6.976 21.455 0.5161 -0.4917 0.6337 +33500TIP3 H255893 7.528 7.021 21.452 0.6946 0.0551 -1.2750 +33501TIP3 OH255894 4.738 6.668 3.920 -0.1439 0.0127 -0.2188 +33501TIP3 H155895 4.649 6.636 3.903 -0.7672 2.1418 -1.3121 +33501TIP3 H255896 4.728 6.762 3.931 1.8494 0.1362 0.9078 +33502TIP3 OH255897 5.859 4.796 -0.005 -0.2250 0.0526 -0.3701 +33502TIP3 H155898 5.898 4.750 0.069 0.8898 -0.6931 -1.4040 +33502TIP3 H255899 5.765 4.799 0.016 -0.0468 -0.9147 0.6476 +33503TIP3 OH255900 10.166 1.549 2.547 0.5756 0.2086 0.5000 +33503TIP3 H155901 10.187 1.456 2.540 -0.6810 -0.0840 0.3757 +33503TIP3 H255902 10.072 1.551 2.566 0.6146 1.4484 0.6371 +33504TIP3 OH255903 3.266 9.946 0.432 0.2695 -0.4285 0.6073 +33504TIP3 H155904 3.171 9.936 0.437 0.2448 0.0495 1.3158 +33504TIP3 H255905 3.300 9.857 0.439 -0.1625 -0.7556 -1.1170 +33505TIP3 OH255906 8.149 5.898 21.631 -0.1325 -0.4063 -0.1344 +33505TIP3 H155907 8.062 5.892 21.592 -0.6680 -0.3489 0.9914 +33505TIP3 H255908 8.190 5.814 21.610 0.6087 0.5936 -3.0066 +33506TIP3 OH255909 4.241 6.101 19.601 0.3125 -0.5249 -0.0940 +33506TIP3 H155910 4.155 6.127 19.568 0.4008 -1.6036 -1.2699 +33506TIP3 H255911 4.274 6.040 19.535 1.4707 -1.0608 0.9422 +33507TIP3 OH255912 1.360 1.956 0.292 0.3040 -0.4368 -0.1728 +33507TIP3 H155913 1.338 2.040 0.253 -0.1405 -0.5550 -0.1879 +33507TIP3 H255914 1.344 1.892 0.223 1.0166 -0.4994 -0.2849 +33508TIP3 OH255915 7.908 6.036 4.055 -0.3499 0.0990 0.3622 +33508TIP3 H155916 7.982 6.055 4.112 0.6743 0.9803 -1.2078 +33508TIP3 H255917 7.941 5.974 3.990 -0.6690 1.2061 -0.9182 +33509TIP3 OH255918 11.388 2.312 22.985 0.0982 0.0139 -0.2358 +33509TIP3 H155919 11.306 2.309 23.035 -0.5931 -2.7935 -1.3494 +33509TIP3 H255920 11.457 2.305 23.051 -0.7008 -1.0418 0.5200 +33510TIP3 OH255921 0.669 11.464 0.101 -0.0616 -0.1860 -0.2391 +33510TIP3 H155922 0.711 11.519 0.166 -1.7655 0.5720 0.2888 +33510TIP3 H255923 0.716 11.481 0.020 1.1939 -0.0767 0.4968 +33511TIP3 OH255924 10.693 6.701 1.612 -0.1426 -0.1195 -0.0333 +33511TIP3 H155925 10.607 6.675 1.580 0.2146 -1.3264 -0.0795 +33511TIP3 H255926 10.689 6.688 1.707 -0.6299 1.7607 0.2509 +33512TIP3 OH255927 5.299 0.407 21.635 0.5089 0.2662 0.2654 +33512TIP3 H155928 5.241 0.338 21.666 0.4130 0.8069 1.3248 +33512TIP3 H255929 5.264 0.487 21.673 1.7217 0.6561 0.6032 +33513TIP3 OH255930 7.282 1.607 1.051 -0.6105 -0.7809 0.0508 +33513TIP3 H155931 7.217 1.677 1.046 -0.4053 -0.5844 0.1043 +33513TIP3 H255932 7.285 1.570 0.963 -0.4000 -0.4334 -0.0868 +33514TIP3 OH255933 3.063 6.649 1.894 0.3719 -0.3757 -0.3980 +33514TIP3 H155934 3.133 6.597 1.933 0.1739 0.0109 0.4839 +33514TIP3 H255935 3.072 6.632 1.800 1.1353 -0.9650 -0.2388 +33515TIP3 OH255936 11.110 1.497 22.809 0.1437 0.0374 0.4033 +33515TIP3 H155937 11.186 1.448 22.777 -0.1973 -0.5880 0.5268 +33515TIP3 H255938 11.110 1.578 22.759 1.0720 0.1862 0.6264 +33516TIP3 OH255939 10.249 8.033 4.868 -0.2542 -0.3204 0.2893 +33516TIP3 H155940 10.237 7.940 4.883 -0.9060 -0.7794 -2.4964 +33516TIP3 H255941 10.343 8.045 4.859 -0.1085 -0.5507 1.4334 +33517TIP3 OH255942 10.874 6.013 19.861 -0.0820 -1.0214 0.0820 +33517TIP3 H155943 10.806 5.992 19.798 -0.2354 0.5591 -0.3183 +33517TIP3 H255944 10.931 6.075 19.815 1.0161 -1.4768 0.7804 +33518TIP3 OH255945 10.345 3.627 22.358 0.4488 -0.0701 0.0555 +33518TIP3 H155946 10.280 3.697 22.368 1.4441 0.8804 0.0279 +33518TIP3 H255947 10.303 3.550 22.397 -0.3200 0.7413 0.8814 +33519TIP3 OH255948 9.265 9.784 0.109 0.1200 -0.3593 0.3847 +33519TIP3 H155949 9.179 9.797 0.149 -0.5633 -0.5073 -0.9643 +33519TIP3 H255950 9.273 9.855 0.046 1.1935 -0.0927 0.8006 +33520TIP3 OH255951 7.314 9.783 22.620 0.7532 -0.4507 0.0262 +33520TIP3 H155952 7.362 9.865 22.634 -1.6543 0.9763 0.5535 +33520TIP3 H255953 7.291 9.783 22.527 1.5087 -1.0074 -0.1713 +33521TIP3 OH255954 1.677 0.455 20.212 0.1172 -0.1003 0.2007 +33521TIP3 H155955 1.611 0.508 20.256 0.3780 -0.5884 1.1954 +33521TIP3 H255956 1.638 0.367 20.208 -0.4499 0.1914 -1.7177 +33522TIP3 OH255957 11.243 8.893 23.324 -0.6100 0.5494 -0.2827 +33522TIP3 H155958 11.174 8.859 23.267 0.6792 -1.2986 -0.8337 +33522TIP3 H255959 11.233 8.843 23.405 -0.3825 0.8050 -0.0968 +33523TIP3 OH255960 10.777 0.239 4.028 -0.7440 -0.0169 -0.1575 +33523TIP3 H155961 10.719 0.291 4.084 0.6455 2.0463 -0.4988 +33523TIP3 H255962 10.846 0.207 4.086 -1.4885 -1.3687 0.0128 +33524TIP3 OH255963 8.034 8.940 1.793 -0.3878 0.3898 0.2711 +33524TIP3 H155964 8.096 8.909 1.727 -1.7544 0.3795 -1.0898 +33524TIP3 H255965 8.023 9.033 1.774 -0.4431 0.4954 0.7977 +33525TIP3 OH255966 0.998 11.579 19.923 -0.4751 0.4264 0.1665 +33525TIP3 H155967 0.984 11.534 19.839 -0.9787 1.8672 -0.5535 +33525TIP3 H255968 0.926 11.642 19.929 0.5846 1.6273 0.7980 +33526TIP3 OH255969 7.015 0.575 21.322 -0.4228 0.3518 -0.6431 +33526TIP3 H155970 7.059 0.555 21.240 -1.5128 -0.8915 -0.9506 +33526TIP3 H255971 6.990 0.490 21.358 -2.4698 0.9877 -0.4410 +33527TIP3 OH255972 7.952 10.558 22.115 -0.0706 0.5348 -0.1129 +33527TIP3 H155973 8.028 10.543 22.171 -0.1987 -0.0256 -0.0865 +33527TIP3 H255974 7.904 10.475 22.117 -1.0340 1.1018 0.3884 +33528TIP3 OH255975 11.340 6.851 0.096 -0.4944 -0.2701 -0.4930 +33528TIP3 H155976 11.302 6.915 0.156 -0.1991 0.6475 -1.2678 +33528TIP3 H255977 11.426 6.831 0.132 -0.2810 0.3484 -0.6516 +33529TIP3 OH255978 6.136 8.119 22.777 -0.9157 0.4612 0.2223 +33529TIP3 H155979 6.111 8.126 22.685 -0.1379 1.4290 0.0652 +33529TIP3 H255980 6.057 8.086 22.821 -1.6597 1.0553 -0.6245 +33530TIP3 OH255981 6.961 6.777 1.764 -0.2058 0.3483 -0.1051 +33530TIP3 H155982 7.053 6.774 1.791 0.1800 -0.9624 -1.4510 +33530TIP3 H255983 6.917 6.820 1.837 1.4020 0.6142 0.7680 +33531TIP3 OH255984 10.007 8.524 2.666 0.0933 0.2895 -0.2513 +33531TIP3 H155985 10.006 8.601 2.722 0.3346 0.3123 -0.2767 +33531TIP3 H255986 9.984 8.451 2.724 -1.6611 0.5714 -0.5376 +33532TIP3 OH255987 9.177 9.385 20.347 -0.2859 -0.0394 0.1683 +33532TIP3 H155988 9.170 9.359 20.256 -0.2045 0.3739 0.0396 +33532TIP3 H255989 9.150 9.308 20.397 -1.2865 0.0568 -0.2212 +33533TIP3 OH255990 4.198 7.070 1.651 -0.1409 0.0225 0.0650 +33533TIP3 H155991 4.283 7.072 1.608 -0.0975 -0.1823 0.1409 +33533TIP3 H255992 4.175 6.978 1.655 1.4584 -0.4038 3.6102 +33534TIP3 OH255993 4.534 0.835 1.987 0.5021 -0.5998 0.3996 +33534TIP3 H155994 4.596 0.902 1.959 -0.6383 0.7309 0.9644 +33534TIP3 H255995 4.477 0.879 2.051 -1.2836 -1.6494 -0.3902 +33535TIP3 OH255996 9.779 8.495 19.694 -0.6829 0.6870 0.0366 +33535TIP3 H155997 9.789 8.590 19.704 -0.5654 0.5874 0.9018 +33535TIP3 H255998 9.706 8.472 19.751 1.3828 -0.2144 2.4726 +33536TIP3 OH255999 4.166 8.148 0.646 -0.1838 0.1059 0.4195 +33536TIP3 H156000 4.141 8.064 0.609 -1.1564 1.2895 -1.7744 +33536TIP3 H256001 4.249 8.169 0.604 -2.0573 2.1986 -2.6155 +33537TIP3 OH256002 0.171 1.308 0.275 -0.7480 -0.7063 0.0000 +33537TIP3 H156003 0.142 1.339 0.361 -1.2405 -1.5315 0.1474 +33537TIP3 H256004 0.090 1.292 0.227 -0.4707 0.6285 -0.9622 +33538TIP3 OH256005 11.580 6.509 21.871 0.2079 0.1706 0.0324 +33538TIP3 H156006 11.588 6.419 21.902 0.2922 0.5150 1.0550 +33538TIP3 H256007 11.658 6.553 21.906 0.6435 0.4431 -1.2113 +33539TIP3 OH256008 4.332 2.661 21.417 0.2546 0.0415 0.4653 +33539TIP3 H156009 4.279 2.581 21.418 -1.0167 0.8603 -0.4748 +33539TIP3 H256010 4.329 2.692 21.508 -1.1169 0.2301 0.3701 +33540TIP3 OH256011 5.691 0.973 20.307 -0.3791 -0.5124 0.0618 +33540TIP3 H156012 5.785 0.958 20.299 -0.2611 0.8182 -1.8311 +33540TIP3 H256013 5.683 1.067 20.322 -1.4012 -0.5909 0.0606 +33541TIP3 OH256014 6.187 10.475 23.399 -0.1419 0.0019 0.1249 +33541TIP3 H156015 6.219 10.485 23.310 -2.4396 0.3866 -0.7219 +33541TIP3 H256016 6.184 10.380 23.412 -1.5245 -0.1321 -0.9294 +33542TIP3 OH256017 9.810 11.490 22.371 -0.1619 -0.7235 0.4358 +33542TIP3 H156018 9.884 11.535 22.412 -1.4501 0.3255 1.7067 +33542TIP3 H256019 9.820 11.507 22.277 0.3004 0.8370 0.7419 +33543TIP3 OH256020 3.580 7.935 19.903 -0.7666 0.3720 0.3901 +33543TIP3 H156021 3.639 7.903 19.835 -1.3695 0.5999 -0.2524 +33543TIP3 H256022 3.529 8.004 19.860 -0.6926 0.9801 1.2636 +33544TIP3 OH256023 5.747 1.663 22.259 0.2923 0.4970 -0.2302 +33544TIP3 H156024 5.661 1.623 22.244 0.9622 -1.0785 -0.0051 +33544TIP3 H256025 5.810 1.597 22.231 1.4755 0.5684 2.0169 +33545TIP3 OH256026 11.708 2.812 20.479 0.2443 -0.1355 0.1814 +33545TIP3 H156027 11.643 2.793 20.547 -0.0616 0.2284 -0.0057 +33545TIP3 H256028 11.717 2.907 20.480 0.6813 -0.1743 0.1166 +33546TIP3 OH256029 2.826 5.409 20.097 -0.0513 0.2124 0.2352 +33546TIP3 H156030 2.845 5.484 20.154 -1.2639 0.6622 0.0785 +33546TIP3 H256031 2.896 5.410 20.032 0.7626 0.3180 1.0894 +33547TIP3 OH256032 7.834 9.943 22.342 0.4906 0.2035 1.1580 +33547TIP3 H156033 7.904 9.883 22.316 -0.6974 -1.0526 0.7499 +33547TIP3 H256034 7.780 9.952 22.264 -0.0539 0.7903 1.5977 +33548TIP3 OH256035 9.632 10.696 0.710 -0.7162 0.2224 0.2026 +33548TIP3 H156036 9.722 10.727 0.719 -0.8916 0.6427 0.5132 +33548TIP3 H256037 9.583 10.742 0.779 -0.6744 -1.8947 1.7722 +33549TIP3 OH256038 3.196 9.821 21.652 -0.5640 0.6066 0.0723 +33549TIP3 H156039 3.253 9.766 21.598 -0.2377 0.8559 0.1568 +33549TIP3 H256040 3.111 9.817 21.610 -0.8719 -0.9814 0.7744 +33550TIP3 OH256041 4.755 0.402 1.118 -0.0542 0.3069 -0.2736 +33550TIP3 H156042 4.746 0.341 1.045 0.6089 -1.2432 0.8679 +33550TIP3 H256043 4.680 0.382 1.174 0.5294 0.0467 0.4321 +33551TIP3 OH256044 5.880 4.136 2.138 -0.0204 0.2488 0.3855 +33551TIP3 H156045 5.939 4.078 2.090 0.8143 -0.6165 2.3378 +33551TIP3 H256046 5.844 4.194 2.071 1.9310 -0.1361 -1.1055 +33552TIP3 OH256047 6.436 11.422 0.444 -0.2099 0.0382 0.0019 +33552TIP3 H156048 6.449 11.457 0.532 -0.2200 2.0895 -0.7731 +33552TIP3 H256049 6.432 11.499 0.387 -2.7097 -1.0657 -1.4967 +33553TIP3 OH256050 5.934 4.107 1.091 0.1558 -0.5320 0.6850 +33553TIP3 H156051 5.935 4.109 1.187 3.4075 1.4278 0.7642 +33553TIP3 H256052 6.022 4.134 1.066 -1.6774 3.2445 -2.8612 +33554TIP3 OH256053 7.691 1.503 22.289 0.0813 -0.3873 0.2346 +33554TIP3 H156054 7.630 1.552 22.234 0.7788 -1.2454 -1.3572 +33554TIP3 H256055 7.740 1.570 22.336 1.5049 0.5692 -2.4128 +33555TIP3 OH256056 2.817 6.897 21.518 -0.2092 0.0555 -0.6366 +33555TIP3 H156057 2.731 6.857 21.527 -0.0778 -0.2881 -0.8712 +33555TIP3 H256058 2.800 6.990 21.507 -0.4931 0.1676 0.5673 +33556TIP3 OH256059 4.991 11.230 2.144 -0.4161 -1.2287 -0.0800 +33556TIP3 H156060 5.038 11.150 2.118 3.2337 1.0939 -1.3543 +33556TIP3 H256061 4.950 11.261 2.063 -1.6462 -1.6277 0.3658 +33557TIP3 OH256062 5.957 1.575 2.242 -0.4253 -0.1635 -0.3644 +33557TIP3 H156063 5.884 1.541 2.293 -1.3264 1.6742 -0.3296 +33557TIP3 H256064 5.946 1.536 2.156 -1.3564 -0.0696 -0.3043 +33558TIP3 OH256065 6.889 8.799 22.483 0.3907 -0.6288 0.0120 +33558TIP3 H156066 6.924 8.730 22.540 -0.2745 -0.9512 0.0442 +33558TIP3 H256067 6.948 8.873 22.496 0.7429 -0.9804 0.4706 +33559TIP3 OH256068 3.096 5.834 20.953 -0.3776 -0.0608 -0.1157 +33559TIP3 H156069 3.038 5.904 20.924 0.1255 0.6299 0.5096 +33559TIP3 H256070 3.043 5.785 21.016 -0.8269 -0.4255 -0.7634 +33560TIP3 OH256071 1.775 1.219 1.182 0.0514 0.3224 -0.5696 +33560TIP3 H156072 1.701 1.172 1.144 -0.1809 0.5646 -0.4273 +33560TIP3 H256073 1.735 1.278 1.246 0.3082 0.9399 -0.9715 +33561TIP3 OH256074 8.836 2.074 0.339 -0.7096 -0.0315 0.3999 +33561TIP3 H156075 8.893 2.137 0.383 0.3692 -1.0583 0.5524 +33561TIP3 H256076 8.795 2.025 0.411 -0.0672 -0.7451 0.2982 +33562TIP3 OH256077 2.754 8.073 20.605 -0.9970 -0.0565 0.8361 +33562TIP3 H156078 2.806 7.994 20.622 -0.0859 -0.2402 -2.0800 +33562TIP3 H256079 2.731 8.106 20.691 2.3334 -1.0845 2.3072 +33563TIP3 OH256080 2.742 3.665 20.674 -0.5527 -0.1381 0.1136 +33563TIP3 H156081 2.747 3.731 20.742 -2.5342 1.1070 -0.8426 +33563TIP3 H256082 2.649 3.646 20.666 -0.4232 -0.1118 -2.3249 +33564TIP3 OH256083 7.468 9.199 2.188 -0.6288 0.2104 -0.0693 +33564TIP3 H156084 7.490 9.203 2.095 1.0569 0.4038 0.3058 +33564TIP3 H256085 7.435 9.287 2.208 1.1001 0.8926 -0.0318 +33565TIP3 OH256086 11.315 2.567 21.993 0.2737 0.4163 0.1963 +33565TIP3 H156087 11.400 2.575 22.036 -0.1320 0.6072 0.9741 +33565TIP3 H256088 11.336 2.557 21.900 1.1762 -0.3556 0.4678 +33566TIP3 OH256089 10.747 11.437 1.273 0.0441 0.0296 -0.2337 +33566TIP3 H156090 10.808 11.505 1.302 0.0031 0.1395 -0.4039 +33566TIP3 H256091 10.803 11.362 1.254 0.1481 0.1948 -0.5839 +33567TIP3 OH256092 4.726 1.523 23.231 -0.3530 0.4472 -0.4622 +33567TIP3 H156093 4.783 1.560 23.298 0.0410 -1.7821 0.5266 +33567TIP3 H256094 4.642 1.513 23.274 -0.2478 -0.4726 -0.4448 +33568TIP3 OH256095 2.535 2.837 1.439 -1.5215 0.1107 -0.0878 +33568TIP3 H156096 2.584 2.864 1.361 1.9137 -3.5434 0.4520 +33568TIP3 H256097 2.484 2.761 1.410 -0.7584 -0.8542 1.0169 +33569TIP3 OH256098 4.043 8.806 0.171 0.4575 -0.4728 0.1350 +33569TIP3 H156099 3.977 8.749 0.209 1.9992 -1.6441 1.1620 +33569TIP3 H256100 4.108 8.747 0.133 1.1531 0.6219 -0.4541 +33570TIP3 OH256101 2.328 1.849 4.139 0.4764 -0.3215 -0.0951 +33570TIP3 H156102 2.351 1.924 4.085 1.1485 -0.6028 -0.2102 +33570TIP3 H256103 2.281 1.886 4.214 0.2900 0.1490 -0.4405 +33571TIP3 OH256104 2.488 7.155 22.998 0.1377 -0.2841 0.0647 +33571TIP3 H156105 2.532 7.071 22.991 1.9839 0.5635 0.8873 +33571TIP3 H256106 2.526 7.209 22.929 -0.2425 0.2105 0.2302 +33572TIP3 OH256107 5.453 0.587 0.689 -0.6409 -0.4271 0.1857 +33572TIP3 H156108 5.410 0.672 0.694 0.6116 0.3771 -1.5955 +33572TIP3 H256109 5.507 0.592 0.610 1.0272 -2.1545 1.1388 +33573TIP3 OH256110 7.594 4.702 23.284 -0.3364 -0.0470 0.7448 +33573TIP3 H156111 7.620 4.674 23.371 -1.3295 -0.3593 0.9571 +33573TIP3 H256112 7.618 4.629 23.227 0.1463 0.0815 0.7850 +33574TIP3 OH256113 7.719 4.471 2.262 -0.6845 -0.3101 0.7958 +33574TIP3 H156114 7.661 4.493 2.335 -0.1836 -0.3218 1.2016 +33574TIP3 H256115 7.662 4.473 2.185 -1.7291 -2.3907 1.4221 +33575TIP3 OH256116 7.327 1.882 1.675 -0.6542 0.5083 -0.2663 +33575TIP3 H156117 7.384 1.866 1.599 1.2943 0.1000 1.1908 +33575TIP3 H256118 7.322 1.977 1.681 0.2757 0.5626 -0.1625 +33576TIP3 OH256119 2.118 5.819 22.998 0.6044 -0.1379 -1.3376 +33576TIP3 H156120 2.095 5.761 22.926 0.7926 0.0576 -1.5613 +33576TIP3 H256121 2.193 5.777 23.040 -1.6379 -2.0986 0.9831 +33577TIP3 OH256122 9.907 11.205 22.870 0.0763 0.2202 0.0649 +33577TIP3 H156123 9.843 11.153 22.919 1.1422 -0.3245 0.9222 +33577TIP3 H256124 9.863 11.226 22.788 -0.6353 -1.4803 -0.0332 +33578TIP3 OH256125 2.440 10.063 22.242 0.0087 -0.0127 -0.1986 +33578TIP3 H156126 2.401 10.134 22.292 -1.4605 -1.8065 1.3634 +33578TIP3 H256127 2.534 10.076 22.250 -0.2296 1.1640 0.9271 +33579TIP3 OH256128 10.671 6.240 20.628 0.2850 -0.3824 -0.3676 +33579TIP3 H156129 10.666 6.302 20.555 -1.5152 -1.4439 -1.2063 +33579TIP3 H256130 10.591 6.187 20.620 0.0151 -0.5348 2.3793 +33580TIP3 OH256131 4.165 1.831 23.063 -0.1363 -0.4474 -0.6893 +33580TIP3 H156132 4.097 1.771 23.095 -0.2798 0.0289 -0.0838 +33580TIP3 H256133 4.205 1.866 23.143 -1.2524 1.6321 -0.9819 +33581TIP3 OH256134 10.603 7.868 3.096 0.1060 0.0385 -0.3005 +33581TIP3 H156135 10.508 7.857 3.103 0.0137 0.9851 0.0449 +33581TIP3 H256136 10.622 7.945 3.149 1.1311 -0.3985 -0.0106 +33582TIP3 OH256137 9.827 6.746 2.391 -0.3274 0.2516 0.4173 +33582TIP3 H156138 9.889 6.814 2.420 -0.4136 0.3218 0.4371 +33582TIP3 H256139 9.822 6.757 2.297 1.5558 -1.3085 0.0572 +33583TIP3 OH256140 3.117 0.501 22.156 -0.2734 -0.0847 -0.7464 +33583TIP3 H156141 3.045 0.461 22.204 0.1388 1.5658 1.4306 +33583TIP3 H256142 3.077 0.538 22.077 -1.5030 -0.5932 -0.3656 +33584TIP3 OH256143 5.739 6.519 23.254 0.0883 -0.2246 -0.6263 +33584TIP3 H156144 5.648 6.512 23.226 -0.1504 1.3216 -0.3621 +33584TIP3 H256145 5.736 6.583 23.325 1.3911 -0.0684 -0.6990 +33585TIP3 OH256146 6.324 7.033 22.000 0.2448 0.0586 0.1623 +33585TIP3 H156147 6.316 7.108 21.941 -0.0813 2.2224 2.7493 +33585TIP3 H256148 6.246 6.980 21.982 -0.0667 0.8730 -1.0195 +33586TIP3 OH256149 11.497 5.300 3.828 -0.3851 -0.0226 0.3613 +33586TIP3 H156150 11.570 5.355 3.800 -0.9027 0.5539 0.1088 +33586TIP3 H256151 11.430 5.362 3.856 -1.6840 -0.4263 -1.6319 +33587TIP3 OH256152 9.096 10.778 3.143 -0.6574 0.8758 -0.0154 +33587TIP3 H156153 9.136 10.749 3.225 0.6134 1.3427 -0.4486 +33587TIP3 H256154 9.103 10.702 3.085 -4.0724 -0.4902 1.0417 +33588TIP3 OH256155 5.494 10.059 3.595 0.2120 0.3662 0.0635 +33588TIP3 H156156 5.566 10.027 3.650 -2.1020 -0.0512 3.1211 +33588TIP3 H256157 5.510 10.153 3.587 0.0858 0.6660 2.5289 +33589TIP3 OH256158 1.145 4.748 21.957 0.0442 -0.4737 -0.3284 +33589TIP3 H156159 1.202 4.737 22.033 0.7126 0.3212 -0.7069 +33589TIP3 H256160 1.204 4.751 21.882 -0.5983 -1.0971 -0.8816 +33590TIP3 OH256161 4.510 9.452 0.995 0.2834 -0.6528 -0.6761 +33590TIP3 H156162 4.441 9.476 0.934 -0.4876 -1.4571 -0.1535 +33590TIP3 H256163 4.477 9.373 1.038 -0.3142 1.1638 2.5081 +33591TIP3 OH256164 2.974 10.941 23.353 -0.8740 -0.4824 -0.2597 +33591TIP3 H156165 3.060 10.941 23.312 -0.6400 0.8165 0.1808 +33591TIP3 H256166 2.966 10.854 23.391 -0.1733 -0.9514 -1.1513 +33592TIP3 OH256167 10.284 4.705 4.020 -0.3093 0.1198 -0.0746 +33592TIP3 H156168 10.253 4.683 3.932 0.5320 -1.6836 0.0514 +33592TIP3 H256169 10.213 4.758 4.057 0.1528 2.6728 -2.4952 +33593TIP3 OH256170 3.612 2.487 20.695 0.3852 0.0502 -0.3105 +33593TIP3 H156171 3.547 2.464 20.761 0.5369 -0.2882 -0.2787 +33593TIP3 H256172 3.685 2.523 20.744 0.0511 0.8474 -0.3789 +33594TIP3 OH256173 7.110 4.904 21.120 0.0667 0.4102 -0.0588 +33594TIP3 H156174 7.193 4.866 21.091 0.3914 0.0637 1.2687 +33594TIP3 H256175 7.048 4.880 21.050 0.5896 -1.3117 0.0015 +33595TIP3 OH256176 6.424 11.297 19.873 0.0313 -0.5316 0.7921 +33595TIP3 H156177 6.370 11.241 19.818 -0.4928 -0.5229 1.2885 +33595TIP3 H256178 6.417 11.259 19.961 1.1250 -0.7444 0.8001 +33596TIP3 OH256179 1.115 6.361 19.951 -0.1073 0.7700 -0.1178 +33596TIP3 H156180 1.094 6.412 20.030 -0.9447 0.8457 -0.3755 +33596TIP3 H256181 1.085 6.273 19.972 0.7350 0.5212 0.0785 +33597TIP3 OH256182 3.821 8.896 2.934 0.4658 -0.2100 0.4195 +33597TIP3 H156183 3.791 8.824 2.878 -0.3396 -0.8882 1.6867 +33597TIP3 H256184 3.882 8.855 2.995 0.4995 0.3137 0.7416 +33598TIP3 OH256185 1.816 5.738 22.065 -0.1086 0.2428 -0.1460 +33598TIP3 H156186 1.894 5.743 22.119 -0.4943 0.2816 0.4216 +33598TIP3 H256187 1.754 5.688 22.118 -0.1042 -0.7374 -1.0330 +33599TIP3 OH256188 3.434 0.097 2.468 -0.3782 0.0776 -0.2845 +33599TIP3 H156189 3.358 0.141 2.506 -0.4018 -1.6328 1.9004 +33599TIP3 H256190 3.485 0.068 2.544 1.6696 -0.1593 -1.6747 +33600TIP3 OH256191 5.204 11.013 3.330 -0.0076 -0.2922 0.8231 +33600TIP3 H156192 5.184 10.920 3.319 -1.1879 0.1108 -0.8293 +33600TIP3 H256193 5.124 11.050 3.368 -0.0207 0.2485 0.2805 +33601TIP3 OH256194 10.935 0.166 22.962 0.4059 0.3007 0.0990 +33601TIP3 H156195 10.963 0.090 22.911 -2.3585 0.4774 -1.9396 +33601TIP3 H256196 10.878 0.131 23.030 2.0165 0.3109 1.5212 +33602TIP3 OH256197 1.727 9.615 22.720 -0.1137 -0.1294 0.1628 +33602TIP3 H156198 1.818 9.644 22.712 -0.0661 -0.3099 0.0320 +33602TIP3 H256199 1.733 9.536 22.774 -0.3143 0.4654 1.0898 +33603TIP3 OH256200 5.462 3.891 23.459 0.0486 -0.0675 -0.3218 +33603TIP3 H156201 5.438 3.937 23.539 -0.9402 -1.0749 -0.0119 +33603TIP3 H256202 5.540 3.840 23.483 -2.5216 -3.5922 1.3228 +33604TIP3 OH256203 1.487 3.742 4.087 -0.0888 0.0144 -0.6739 +33604TIP3 H156204 1.436 3.822 4.100 1.6435 1.7644 -3.5279 +33604TIP3 H256205 1.423 3.671 4.091 -2.5088 1.9411 -2.3833 +33605TIP3 OH256206 9.336 11.393 19.928 0.3529 0.1969 0.3210 +33605TIP3 H156207 9.302 11.438 20.005 -0.5334 1.8489 -0.9712 +33605TIP3 H256208 9.431 11.394 19.939 0.2104 -2.1512 2.7135 +33606TIP3 OH256209 11.404 7.527 3.452 -0.0624 0.4580 -0.2224 +33606TIP3 H156210 11.328 7.560 3.405 -1.3067 2.3539 2.7855 +33606TIP3 H256211 11.388 7.433 3.461 0.2508 0.0172 -3.3834 +33607TIP3 OH256212 2.888 5.852 2.795 -0.3731 0.0748 -0.2200 +33607TIP3 H156213 2.838 5.933 2.789 -0.6509 -0.0272 0.4992 +33607TIP3 H256214 2.824 5.787 2.824 0.6402 0.5394 3.7737 +33608TIP3 OH256215 10.445 3.759 3.397 -0.0241 0.3104 -0.1579 +33608TIP3 H156216 10.359 3.795 3.420 -0.9415 -2.0445 0.4107 +33608TIP3 H256217 10.431 3.713 3.314 0.9110 0.6615 -0.5171 +33609TIP3 OH256218 5.963 1.299 21.334 -0.0541 0.1983 -0.2160 +33609TIP3 H156219 5.868 1.290 21.332 -0.0866 0.5686 -0.5314 +33609TIP3 H256220 5.996 1.212 21.355 -0.4473 -0.0109 -0.4823 +33610TIP3 OH256221 1.555 2.433 20.047 0.2729 0.2133 0.1500 +33610TIP3 H156222 1.566 2.405 20.138 0.5007 0.6334 0.2548 +33610TIP3 H256223 1.462 2.450 20.038 0.4516 1.7213 0.7800 +33611TIP3 OH256224 2.081 1.497 20.046 -0.5465 0.5542 -0.6985 +33611TIP3 H156225 2.137 1.473 20.120 0.1267 -0.0320 -1.3778 +33611TIP3 H256226 2.019 1.560 20.082 -0.1181 0.4094 0.3230 +33612TIP3 OH256227 3.087 8.597 0.971 0.4846 0.0385 0.4834 +33612TIP3 H156228 3.049 8.598 1.059 -2.4337 -0.2978 -0.6902 +33612TIP3 H256229 3.104 8.689 0.951 0.7483 0.1514 1.1832 +33613TIP3 OH256230 10.798 4.875 1.906 0.4808 -0.6291 -0.1451 +33613TIP3 H156231 10.838 4.959 1.886 0.0631 -0.5284 -0.5908 +33613TIP3 H256232 10.705 4.895 1.918 0.6056 -0.8073 1.2077 +33614TIP3 OH256233 0.906 9.981 20.509 -0.4086 0.0013 0.8562 +33614TIP3 H156234 0.884 10.049 20.573 -1.4596 0.6751 -0.1844 +33614TIP3 H256235 0.893 9.899 20.557 0.7861 0.5009 2.1006 +33615TIP3 OH256236 0.740 8.897 1.331 0.7561 -0.4984 -0.3369 +33615TIP3 H156237 0.704 8.859 1.251 0.9302 0.1863 -0.7459 +33615TIP3 H256238 0.786 8.825 1.374 -0.7048 -1.2864 -0.0213 +33616TIP3 OH256239 2.954 6.661 3.797 -0.1648 0.0620 -0.2908 +33616TIP3 H156240 2.973 6.701 3.713 0.7677 1.9425 0.7709 +33616TIP3 H256241 2.976 6.568 3.785 -1.5743 -0.0581 -2.5431 +33617TIP3 OH256242 5.470 2.975 21.945 -0.2787 0.2174 -0.1042 +33617TIP3 H156243 5.515 3.028 22.011 -2.4146 0.5962 1.1626 +33617TIP3 H256244 5.413 2.917 21.996 -1.3091 -0.1354 -1.5897 +33618TIP3 OH256245 4.578 8.985 23.134 -0.2428 0.1914 -0.0193 +33618TIP3 H156246 4.496 8.946 23.164 0.0124 -0.3002 0.0399 +33618TIP3 H256247 4.570 9.077 23.157 -0.4631 0.0087 0.6640 +33619TIP3 OH256248 5.310 9.970 23.038 0.2604 0.3799 -0.3157 +33619TIP3 H156249 5.293 9.902 23.103 -1.2911 1.1344 0.1067 +33619TIP3 H256250 5.406 9.978 23.037 0.3445 0.4901 2.0538 +33620TIP3 OH256251 0.641 5.683 0.396 -0.6724 0.1006 0.0032 +33620TIP3 H156252 0.732 5.696 0.423 -0.6369 -2.6297 1.4918 +33620TIP3 H256253 0.646 5.623 0.322 -1.2560 -0.2143 0.2123 +33621TIP3 OH256254 5.119 5.434 1.336 0.2282 -0.1809 0.5390 +33621TIP3 H156255 5.111 5.403 1.246 1.1503 -0.0326 0.3892 +33621TIP3 H256256 5.030 5.455 1.363 -0.1127 -0.6778 -0.1778 +33622TIP3 OH256257 4.316 7.345 21.487 0.0685 0.4161 -0.4071 +33622TIP3 H156258 4.251 7.277 21.468 -0.5437 0.0778 2.4167 +33622TIP3 H256259 4.398 7.297 21.498 -0.3139 0.0584 1.3271 +33623TIP3 OH256260 2.131 1.656 0.209 -0.0621 -0.5898 0.1537 +33623TIP3 H156261 2.152 1.749 0.198 -0.2722 -0.7734 -2.4946 +33623TIP3 H256262 2.041 1.649 0.177 -0.1732 -1.6580 0.6716 +33624TIP3 OH256263 4.588 1.624 2.559 -0.2660 0.1213 -0.6632 +33624TIP3 H156264 4.674 1.581 2.562 -1.7270 -3.0380 0.4584 +33624TIP3 H256265 4.580 1.667 2.645 -0.5217 -1.2534 0.0328 +33625TIP3 OH256266 2.204 7.670 3.744 0.3112 -0.5271 -0.1098 +33625TIP3 H156267 2.192 7.687 3.837 1.3321 -0.0792 -0.0437 +33625TIP3 H256268 2.144 7.730 3.700 -1.2908 -1.7949 0.2693 +33626TIP3 OH256269 7.043 10.632 1.967 0.5771 -0.4960 -0.2493 +33626TIP3 H156270 7.004 10.556 2.011 0.7279 0.0693 0.8984 +33626TIP3 H256271 7.009 10.628 1.878 -0.5440 -1.1117 0.1884 +33627TIP3 OH256272 3.709 8.503 1.459 0.4982 -0.4017 0.0575 +33627TIP3 H156273 3.780 8.565 1.440 -0.4013 0.6508 0.0190 +33627TIP3 H256274 3.753 8.425 1.493 1.7671 -0.2932 -1.2594 +33628TIP3 OH256275 2.806 3.618 0.182 -0.3811 -0.1746 0.1748 +33628TIP3 H156276 2.893 3.648 0.154 -0.1472 -0.2965 0.7474 +33628TIP3 H256277 2.823 3.534 0.226 -0.6373 0.3170 1.2563 +33629TIP3 OH256278 7.742 10.270 20.804 -0.1141 0.3505 0.0583 +33629TIP3 H156279 7.743 10.305 20.893 0.8811 -0.1379 0.2555 +33629TIP3 H256280 7.833 10.273 20.776 -0.0376 -1.6469 -0.0690 +33630TIP3 OH256281 0.294 3.032 20.922 -0.4744 -0.1410 0.0976 +33630TIP3 H156282 0.360 2.989 20.868 -0.0148 0.7066 -0.0429 +33630TIP3 H256283 0.331 3.119 20.940 -1.3532 0.1834 0.4004 +33631TIP3 OH256284 5.730 9.300 20.106 -0.0636 0.1207 0.1862 +33631TIP3 H156285 5.787 9.288 20.030 -0.6832 0.1322 -0.2856 +33631TIP3 H256286 5.768 9.244 20.174 -0.6683 -1.4929 -0.7550 +33632TIP3 OH256287 6.545 2.571 21.335 -0.4305 -0.1696 -0.2503 +33632TIP3 H156288 6.572 2.543 21.422 2.3358 0.1539 -0.9104 +33632TIP3 H256289 6.536 2.490 21.285 -2.3144 -0.3756 0.3546 +33633TIP3 OH256290 0.400 6.482 0.630 0.3845 0.1954 0.3208 +33633TIP3 H156291 0.357 6.556 0.672 1.6422 0.9696 0.2857 +33633TIP3 H256292 0.443 6.435 0.702 0.5821 0.1876 0.1991 +33634TIP3 OH256293 8.299 0.248 22.058 -0.6785 0.2229 -0.0195 +33634TIP3 H156294 8.223 0.221 22.008 -1.3381 2.1617 -0.1271 +33634TIP3 H256295 8.286 0.209 22.145 -1.3328 -0.1858 -0.2960 +33635TIP3 OH256296 3.199 7.619 0.674 0.0191 0.5996 -0.3966 +33635TIP3 H156297 3.283 7.597 0.714 -0.4843 0.4691 0.6221 +33635TIP3 H256298 3.182 7.709 0.701 0.3269 0.9838 -1.4761 +33636TIP3 OH256299 1.640 4.888 2.167 -0.4510 -0.4898 -0.5896 +33636TIP3 H156300 1.659 4.953 2.099 -1.9847 -0.7047 -1.2566 +33636TIP3 H256301 1.656 4.935 2.249 -3.2244 1.4184 -0.9719 +33637TIP3 OH256302 11.657 9.100 2.007 -0.6526 -0.0628 0.4909 +33637TIP3 H156303 11.570 9.131 1.983 0.0551 2.4949 1.0043 +33637TIP3 H256304 11.718 9.154 1.956 0.6808 -1.7923 0.1452 +33638TIP3 OH256305 7.781 3.525 3.025 0.0318 0.2715 -0.1987 +33638TIP3 H156306 7.775 3.452 2.964 -1.4805 -1.1760 1.5857 +33638TIP3 H256307 7.787 3.485 3.111 2.7051 2.2348 0.6719 +33639TIP3 OH256308 9.533 4.572 21.781 0.8243 0.0176 0.5487 +33639TIP3 H156309 9.523 4.644 21.844 1.0726 -0.0690 0.6906 +33639TIP3 H256310 9.477 4.597 21.707 2.0396 1.1081 -0.0560 +33640TIP3 OH256311 10.033 3.694 22.677 -0.1283 0.1248 -0.3573 +33640TIP3 H156312 10.052 3.600 22.674 0.4261 0.1493 1.2453 +33640TIP3 H256313 9.964 3.702 22.743 0.8940 0.9589 0.6580 +33641TIP3 OH256314 7.651 3.343 23.422 0.0320 -0.1732 -0.3044 +33641TIP3 H156315 7.623 3.366 23.333 0.3498 -0.9213 -0.6088 +33641TIP3 H256316 7.723 3.282 23.409 -2.3440 -3.3682 0.3807 +33642TIP3 OH256317 3.065 6.012 0.057 -0.1815 -0.6815 -0.1809 +33642TIP3 H156318 3.117 6.024 -0.022 0.4172 -2.1734 -0.0419 +33642TIP3 H256319 3.008 5.937 0.038 -1.3513 0.0830 0.1593 +33643TIP3 OH256320 5.211 7.654 1.550 0.4245 0.5658 -0.8806 +33643TIP3 H156321 5.214 7.609 1.634 0.3489 1.4976 -0.3561 +33643TIP3 H256322 5.280 7.613 1.498 0.8260 0.3296 -0.1730 +33644TIP3 OH256323 4.310 8.733 0.396 -0.1023 0.0426 0.4872 +33644TIP3 H156324 4.372 8.660 0.401 0.9023 0.8854 0.5041 +33644TIP3 H256325 4.252 8.709 0.323 0.3951 -0.6446 0.3033 +33645TIP3 OH256326 5.818 2.860 1.015 -0.8214 -0.0606 0.7024 +33645TIP3 H156327 5.763 2.913 0.958 -1.5641 -1.5862 -0.0814 +33645TIP3 H256328 5.905 2.899 1.008 -1.2160 0.6675 -0.3326 +33646TIP3 OH256329 0.557 4.806 20.594 0.4241 -0.1527 0.0673 +33646TIP3 H156330 0.546 4.717 20.558 2.2986 0.1129 -1.3302 +33646TIP3 H256331 0.561 4.862 20.516 1.3108 0.8903 0.8509 +33647TIP3 OH256332 2.068 2.248 23.444 0.0871 0.3751 -0.7658 +33647TIP3 H156333 2.010 2.232 23.370 -1.0602 -0.6447 0.3146 +33647TIP3 H256334 2.065 2.343 23.457 0.6865 0.6229 -2.3056 +33648TIP3 OH256335 7.021 9.920 20.777 0.3993 -0.0248 -0.2326 +33648TIP3 H156336 6.982 9.867 20.707 -1.5993 1.4215 -0.3090 +33648TIP3 H256337 7.024 10.009 20.741 0.2788 0.5618 1.1505 +33649TIP3 OH256338 6.850 7.122 21.631 -0.2675 0.1316 -0.0495 +33649TIP3 H156339 6.871 7.064 21.558 -0.7453 0.5504 -0.5290 +33649TIP3 H256340 6.901 7.087 21.704 -0.9700 -1.2272 -0.1705 +33650TIP3 OH256341 1.291 11.088 21.585 -0.6234 0.3317 -0.2875 +33650TIP3 H156342 1.333 11.173 21.591 -0.5474 0.3905 -1.3851 +33650TIP3 H256343 1.225 11.099 21.516 -1.6556 -0.0791 0.6050 +33651TIP3 OH256344 0.106 4.259 2.280 -0.6721 -0.4051 -0.2353 +33651TIP3 H156345 0.060 4.268 2.364 -1.6077 -0.5876 -0.7214 +33651TIP3 H256346 0.042 4.285 2.214 0.1714 0.0824 -0.8838 +33652TIP3 OH256347 3.787 7.113 23.018 0.6165 0.2262 -0.3779 +33652TIP3 H156348 3.863 7.097 23.074 0.2446 -0.3629 -0.0294 +33652TIP3 H256349 3.714 7.074 23.066 0.6571 -2.6668 -2.4243 +33653TIP3 OH256350 9.782 5.621 21.240 -0.2157 0.3367 0.3277 +33653TIP3 H156351 9.815 5.625 21.329 0.0343 -0.8345 0.2978 +33653TIP3 H256352 9.725 5.697 21.232 -2.1124 -0.7871 2.2497 +33654TIP3 OH256353 9.721 5.174 21.420 -0.2827 -0.4533 -0.0710 +33654TIP3 H156354 9.739 5.259 21.461 -0.7670 -0.6355 0.5363 +33654TIP3 H256355 9.681 5.196 21.336 0.2403 -0.0774 -0.2295 +33655TIP3 OH256356 5.183 5.338 19.049 -0.5076 0.0681 -0.8509 +33655TIP3 H156357 5.265 5.339 18.998 0.0033 -0.1170 -0.0498 +33655TIP3 H256358 5.131 5.409 19.011 0.2926 0.6178 -0.9483 +33656TIP3 OH256359 4.679 0.272 0.037 0.7540 -0.2418 0.7411 +33656TIP3 H156360 4.677 0.334 -0.036 -1.2489 -0.6683 0.3575 +33656TIP3 H256361 4.655 0.326 0.113 0.9619 -0.1665 0.7539 +33657TIP3 OH256362 6.816 9.248 0.563 0.0142 -0.1126 0.5827 +33657TIP3 H156363 6.905 9.234 0.531 -0.6033 -0.8295 -0.9370 +33657TIP3 H256364 6.812 9.341 0.584 1.2292 -0.1566 1.0876 +33658TIP3 OH256365 2.600 11.641 21.905 0.7891 0.5423 -0.2060 +33658TIP3 H156366 2.637 11.688 21.830 2.7406 0.5534 0.7003 +33658TIP3 H256367 2.533 11.700 21.939 2.5075 2.3160 0.3003 +33659TIP3 OH256368 5.297 6.269 1.722 -0.6196 -0.3016 0.5268 +33659TIP3 H156369 5.301 6.333 1.794 1.2641 -1.4161 1.4968 +33659TIP3 H256370 5.381 6.279 1.677 -0.3417 -1.9853 0.6264 +33660TIP3 OH256371 0.001 5.304 23.449 -0.1826 -0.2816 -0.2155 +33660TIP3 H156372 0.065 5.240 23.480 -0.0467 -1.2018 -2.2558 +33660TIP3 H256373 -0.050 5.256 23.383 -2.6078 0.5995 0.9185 +33661TIP3 OH256374 5.165 3.280 21.152 -0.3349 -0.1861 0.1207 +33661TIP3 H156375 5.091 3.302 21.208 -0.2725 1.9490 -0.5430 +33661TIP3 H256376 5.126 3.266 21.066 -0.0657 0.1539 -0.0603 +33662TIP3 OH256377 4.376 4.560 2.039 0.2855 -0.5040 -0.5787 +33662TIP3 H156378 4.438 4.598 2.102 2.5795 -1.1484 -2.2761 +33662TIP3 H256379 4.305 4.526 2.092 0.5571 1.7266 1.3734 +33663TIP3 OH256380 5.519 3.131 0.338 0.1239 -0.0852 0.7712 +33663TIP3 H156381 5.438 3.101 0.380 0.4911 -0.1076 1.4798 +33663TIP3 H256382 5.527 3.223 0.364 -0.1293 0.1667 -0.0256 +33664TIP3 OH256383 0.383 4.864 3.802 -0.1159 -0.4131 -0.2095 +33664TIP3 H156384 0.332 4.783 3.795 0.4384 -1.1393 2.7093 +33664TIP3 H256385 0.320 4.929 3.834 -0.0778 -0.2568 -0.4513 +33665TIP3 OH256386 5.320 6.527 5.005 -0.6992 0.8093 -0.1455 +33665TIP3 H156387 5.286 6.494 4.922 0.4905 1.4507 -0.9255 +33665TIP3 H256388 5.269 6.605 5.023 0.8326 2.2857 -1.7733 +33666TIP3 OH256389 3.022 10.310 19.884 0.3448 0.9160 0.0175 +33666TIP3 H156390 3.059 10.391 19.849 -2.0943 2.2547 0.3510 +33666TIP3 H256391 3.005 10.256 19.807 0.2682 1.4851 -0.3695 +33667TIP3 OH256392 10.478 9.247 3.328 0.6221 0.6783 -0.1248 +33667TIP3 H156393 10.402 9.304 3.342 0.1699 0.0217 0.1022 +33667TIP3 H256394 10.491 9.203 3.412 1.2072 0.7266 -0.1861 +33668TIP3 OH256395 0.864 1.581 22.989 0.4811 -0.6735 0.2290 +33668TIP3 H156396 0.816 1.524 23.049 -1.1767 -1.1302 -1.4165 +33668TIP3 H256397 0.832 1.669 23.011 -0.3624 -0.8692 -0.1484 +33669TIP3 OH256398 6.891 1.050 22.480 -0.4478 0.2612 -0.3926 +33669TIP3 H156399 6.799 1.026 22.466 -0.1599 -0.6286 -0.8774 +33669TIP3 H256400 6.916 1.002 22.558 -0.1503 -0.2267 -0.7801 +33670TIP3 OH256401 3.024 6.490 20.468 0.3078 -0.3274 0.4209 +33670TIP3 H156402 2.937 6.526 20.453 0.1609 -0.5670 0.6776 +33670TIP3 H256403 3.076 6.563 20.501 -0.1855 -0.5124 1.6542 +33671TIP3 OH256404 5.921 5.305 0.514 -0.0340 -0.5034 0.7296 +33671TIP3 H156405 5.986 5.284 0.447 -0.1465 -1.5555 0.9345 +33671TIP3 H256406 5.848 5.343 0.465 0.3898 -0.0815 0.4079 +33672TIP3 OH256407 5.505 6.221 23.153 0.2433 0.3200 -0.0303 +33672TIP3 H156408 5.504 6.315 23.171 -2.2985 0.2522 0.4956 +33672TIP3 H256409 5.592 6.192 23.182 1.1517 2.4969 -0.3777 +33673TIP3 OH256410 5.524 6.705 1.361 -0.0600 0.3285 -0.4214 +33673TIP3 H156411 5.518 6.730 1.269 0.2583 1.1853 -0.2210 +33673TIP3 H256412 5.485 6.617 1.365 -0.2628 0.3682 -1.3306 +33674TIP3 OH256413 2.128 6.091 23.363 0.0071 -0.3082 -0.0483 +33674TIP3 H156414 2.221 6.072 23.355 -0.3260 -1.6741 -0.9663 +33674TIP3 H256415 2.116 6.176 23.319 0.4636 -1.2326 -2.0608 +33675TIP3 OH256416 9.436 1.388 2.852 0.0173 0.1019 -0.8475 +33675TIP3 H156417 9.493 1.352 2.920 -0.2095 -0.5080 -0.9750 +33675TIP3 H256418 9.484 1.375 2.770 0.5538 1.3866 -0.7486 +33676TIP3 OH256419 8.992 7.917 2.968 -0.0865 -0.4439 0.4389 +33676TIP3 H156420 8.914 7.948 3.014 1.2726 0.3121 2.3700 +33676TIP3 H256421 9.018 7.838 3.015 -2.2825 -3.6377 -3.1166 +33677TIP3 OH256422 9.218 10.399 21.497 0.8779 0.6792 0.5516 +33677TIP3 H156423 9.290 10.395 21.434 -0.8038 -1.6739 -1.4249 +33677TIP3 H256424 9.173 10.481 21.477 0.8743 0.3756 -0.8056 +33678TIP3 OH256425 3.599 4.172 22.539 -0.4425 0.5334 -0.4511 +33678TIP3 H156426 3.654 4.248 22.557 -0.2894 0.2479 0.3516 +33678TIP3 H256427 3.633 4.136 22.457 -0.8071 1.5798 -1.0823 +33679TIP3 OH256428 0.764 7.613 20.813 0.3236 -0.0408 -0.4809 +33679TIP3 H156429 0.670 7.595 20.816 0.3711 -0.2816 -0.2828 +33679TIP3 H256430 0.775 7.690 20.868 0.5234 -1.3970 1.5003 +33680TIP3 OH256431 8.370 6.460 20.040 -0.0946 0.3396 -0.8921 +33680TIP3 H156432 8.421 6.383 20.063 0.4304 1.0066 0.2373 +33680TIP3 H256433 8.333 6.439 19.954 0.1065 -1.1221 -0.6473 +33681TIP3 OH256434 4.707 5.988 23.325 0.1457 -0.5025 0.0155 +33681TIP3 H156435 4.747 5.902 23.329 -0.6186 -0.9648 -1.6643 +33681TIP3 H256436 4.662 5.997 23.409 0.7867 -1.4494 0.4736 +33682TIP3 OH256437 1.686 10.537 20.096 -0.3539 -0.0400 0.3831 +33682TIP3 H156438 1.748 10.477 20.137 -0.6117 0.0950 0.9736 +33682TIP3 H256439 1.689 10.616 20.149 1.1567 1.1013 -1.2867 +33683TIP3 OH256440 1.110 5.432 3.287 -0.0432 -0.3308 0.0216 +33683TIP3 H156441 1.071 5.473 3.364 -0.6792 -0.8199 -0.0388 +33683TIP3 H256442 1.116 5.503 3.223 0.3749 0.0467 0.4743 +33684TIP3 OH256443 5.474 3.807 0.899 0.3731 -0.4096 0.7549 +33684TIP3 H156444 5.520 3.797 0.983 -0.8359 1.6616 1.7442 +33684TIP3 H256445 5.519 3.747 0.840 2.6385 -0.4025 2.3356 +33685TIP3 OH256446 6.740 2.404 1.070 -0.9032 -0.0968 -0.2227 +33685TIP3 H156447 6.699 2.329 1.026 -0.2056 -0.8659 0.4095 +33685TIP3 H256448 6.711 2.480 1.019 -0.7819 -0.8814 -1.5011 +33686TIP3 OH256449 5.655 5.637 19.560 -0.1668 0.1527 -0.3423 +33686TIP3 H156450 5.694 5.720 19.532 -0.1317 0.5149 0.7202 +33686TIP3 H256451 5.575 5.629 19.509 0.5683 0.1063 -1.5191 +33687TIP3 OH256452 10.420 7.064 1.156 -0.1822 0.1646 0.4410 +33687TIP3 H156453 10.341 7.115 1.137 0.7304 1.2284 -0.7234 +33687TIP3 H256454 10.411 6.985 1.103 0.6380 1.4310 -1.7300 +33688TIP3 OH256455 0.819 3.510 19.688 -0.4463 -0.0243 -0.1684 +33688TIP3 H156456 0.905 3.552 19.691 -0.0724 -0.8465 1.2091 +33688TIP3 H256457 0.831 3.434 19.631 -0.3205 -0.0090 -0.1621 +33689TIP3 OH256458 10.024 10.430 0.017 0.1259 0.7086 0.1471 +33689TIP3 H156459 10.029 10.522 -0.008 0.7418 0.4469 -0.7551 +33689TIP3 H256460 9.935 10.403 -0.005 0.4352 0.6747 -1.1860 +33690TIP3 OH256461 6.879 4.059 22.612 -0.0066 0.4656 0.4325 +33690TIP3 H156462 6.946 4.106 22.564 -2.1545 2.8641 -0.4526 +33690TIP3 H256463 6.800 4.068 22.558 -0.8568 -3.3395 0.7473 +33691TIP3 OH256464 9.403 9.056 23.586 0.5606 -0.6699 -0.1339 +33691TIP3 H156465 9.367 9.127 23.532 -0.1454 0.9013 2.2540 +33691TIP3 H256466 9.483 9.030 23.540 -0.5666 -0.2381 -2.5085 +33692TIP3 OH256467 11.554 6.289 22.985 0.0414 -0.5970 0.0611 +33692TIP3 H156468 11.536 6.277 22.892 -0.6138 -0.3310 0.1447 +33692TIP3 H256469 11.642 6.327 22.988 0.0510 -0.5759 -0.4477 +33693TIP3 OH256470 0.733 0.618 22.292 0.3476 -0.1561 -0.1204 +33693TIP3 H156471 0.773 0.597 22.208 0.4587 -0.5180 0.0208 +33693TIP3 H256472 0.670 0.688 22.272 0.8230 0.1967 -0.3923 +33694TIP3 OH256473 8.783 4.580 4.466 -0.0828 -0.4786 0.8144 +33694TIP3 H156474 8.875 4.552 4.464 0.2255 0.5592 0.0638 +33694TIP3 H256475 8.786 4.673 4.488 -0.9586 -0.4419 0.8236 +33695TIP3 OH256476 7.355 5.399 22.909 -0.3024 0.2730 0.1669 +33695TIP3 H156477 7.277 5.361 22.867 -0.2216 -0.2647 0.4998 +33695TIP3 H256478 7.370 5.480 22.861 -0.4748 -0.1158 -0.5704 +33696TIP3 OH256479 9.062 6.453 19.696 0.9205 0.1325 0.5846 +33696TIP3 H156480 9.147 6.419 19.670 -0.1076 -0.0046 -3.2046 +33696TIP3 H256481 9.043 6.521 19.632 -1.4418 0.8552 1.9162 +33697TIP3 OH256482 0.488 8.949 3.575 0.0765 -0.0283 0.8218 +33697TIP3 H156483 0.472 9.038 3.606 -1.4170 -0.0378 0.1584 +33697TIP3 H256484 0.583 8.942 3.569 0.1975 1.8245 0.0327 +33698TIP3 OH256485 11.584 7.578 4.007 -0.3906 -0.0843 0.0757 +33698TIP3 H156486 11.510 7.566 3.947 -0.7006 1.4498 0.1124 +33698TIP3 H256487 11.576 7.669 4.037 0.8854 -0.2340 0.9334 +33699TIP3 OH256488 2.272 4.140 3.812 0.1001 -0.1057 0.2089 +33699TIP3 H156489 2.324 4.174 3.739 2.0040 -1.0578 1.0303 +33699TIP3 H256490 2.194 4.194 3.814 0.7476 0.9721 -1.5294 +33700TIP3 OH256491 6.079 6.188 0.102 -0.5930 -0.3590 -0.1452 +33700TIP3 H156492 6.118 6.248 0.165 2.5090 -0.6350 -1.6529 +33700TIP3 H256493 6.011 6.240 0.059 -0.5634 0.8317 1.1664 +33701TIP3 OH256494 10.455 9.621 3.247 0.0512 0.1172 -0.6048 +33701TIP3 H156495 10.509 9.623 3.326 -0.2366 0.9376 -0.4127 +33701TIP3 H256496 10.393 9.550 3.261 0.3443 -0.0820 -0.3249 +33702TIP3 OH256497 10.677 8.302 3.760 0.3814 -0.8393 -0.0289 +33702TIP3 H156498 10.722 8.352 3.828 -0.5151 -0.2512 0.1595 +33702TIP3 H256499 10.585 8.300 3.790 -0.2786 0.5138 -1.8307 +33703TIP3 OH256500 10.800 3.265 1.327 -1.1470 -0.0763 -0.0202 +33703TIP3 H156501 10.894 3.251 1.334 -1.1842 0.2809 1.4374 +33703TIP3 H256502 10.776 3.313 1.406 -2.5597 -0.1955 -0.3398 +33704TIP3 OH256503 2.603 9.308 22.417 -0.3410 -0.3532 -0.2499 +33704TIP3 H156504 2.665 9.379 22.400 0.7873 -1.6066 -1.7012 +33704TIP3 H256505 2.545 9.308 22.341 0.2675 -1.5511 -0.7358 +33705TIP3 OH256506 10.277 9.979 1.826 0.1297 0.2349 0.0258 +33705TIP3 H156507 10.201 9.932 1.791 0.9937 -0.0295 -1.5788 +33705TIP3 H256508 10.240 10.055 1.871 -1.2264 -1.2785 1.6264 +33706TIP3 OH256509 8.165 9.795 1.148 -0.6365 0.5522 0.2232 +33706TIP3 H156510 8.246 9.844 1.163 0.8732 -1.8570 0.4536 +33706TIP3 H256511 8.153 9.742 1.227 -2.0962 0.3998 -0.0732 +33707TIP3 OH256512 10.531 7.425 0.881 -0.0483 0.3608 0.1946 +33707TIP3 H156513 10.477 7.490 0.926 0.1605 1.2589 -0.7990 +33707TIP3 H256514 10.554 7.361 0.948 -2.2033 0.0251 0.6832 +33708TIP3 OH256515 6.302 1.300 0.124 -0.4105 -0.2318 -0.7757 +33708TIP3 H156516 6.257 1.356 0.062 -1.1730 -0.3067 -0.3015 +33708TIP3 H256517 6.293 1.211 0.088 -1.7032 -0.4057 -0.0957 +33709TIP3 OH256518 1.109 1.699 22.856 -0.7828 0.6435 0.5548 +33709TIP3 H156519 1.180 1.682 22.917 1.3504 0.4065 -1.8448 +33709TIP3 H256520 1.050 1.625 22.866 0.0138 0.1384 1.6505 +33710TIP3 OH256521 0.834 3.742 22.252 0.0990 -0.1179 -0.3501 +33710TIP3 H156522 0.772 3.799 22.207 -0.5057 -0.7707 -0.3509 +33710TIP3 H256523 0.911 3.742 22.195 -0.2987 -0.1631 -0.8975 +33711TIP3 OH256524 0.969 2.543 2.758 0.1220 0.2401 0.2141 +33711TIP3 H156525 1.037 2.531 2.824 -0.2891 0.6971 0.7256 +33711TIP3 H256526 0.889 2.560 2.808 0.0730 1.9699 -0.3994 +33712TIP3 OH256527 2.065 0.113 22.219 -0.4595 -0.2390 0.5866 +33712TIP3 H156528 1.999 0.137 22.153 0.0987 -1.2675 -0.3859 +33712TIP3 H256529 2.115 0.193 22.233 -1.4590 0.3603 0.8017 +33713TIP3 OH256530 1.538 2.797 0.026 -0.3395 0.5146 0.0294 +33713TIP3 H156531 1.587 2.879 0.037 -0.3616 0.3155 2.0368 +33713TIP3 H256532 1.599 2.738 -0.017 0.5166 0.8752 0.7248 +33714TIP3 OH256533 0.516 0.442 0.356 -0.1036 -0.0397 0.3469 +33714TIP3 H156534 0.527 0.455 0.262 2.1991 -0.5441 0.4820 +33714TIP3 H256535 0.427 0.410 0.366 0.4598 -2.7394 -1.9989 +33715TIP3 OH256536 9.944 1.598 19.691 0.1007 -0.6001 0.5311 +33715TIP3 H156537 9.924 1.689 19.669 0.4183 -0.4233 0.9567 +33715TIP3 H256538 9.948 1.553 19.607 0.4528 -0.1121 0.2835 +33716TIP3 OH256539 2.207 4.105 2.634 0.1302 0.0639 0.0471 +33716TIP3 H156540 2.199 4.023 2.586 2.0263 -0.5825 0.7395 +33716TIP3 H256541 2.127 4.110 2.687 -0.6536 -0.6110 -1.0463 +33717TIP3 OH256542 11.569 8.331 22.924 0.0032 -0.3928 -0.7398 +33717TIP3 H156543 11.503 8.399 22.914 -1.9724 -1.7552 1.6585 +33717TIP3 H256544 11.638 8.372 22.977 -0.7152 0.0478 -0.1238 +33718TIP3 OH256545 11.420 3.907 23.094 -0.5992 0.1489 0.2234 +33718TIP3 H156546 11.463 3.978 23.142 -1.7004 0.8831 0.1552 +33718TIP3 H256547 11.456 3.827 23.133 -0.3058 0.7406 1.2114 +33719TIP3 OH256548 6.363 9.913 22.846 -0.0538 0.1236 -0.0862 +33719TIP3 H156549 6.299 9.972 22.886 -1.1146 -0.2769 -1.1136 +33719TIP3 H256550 6.427 9.971 22.806 1.0862 0.5253 2.2057 +33720TIP3 OH256551 4.067 9.329 1.914 0.0471 -0.0912 -0.2243 +33720TIP3 H156552 4.117 9.365 1.840 0.1863 -0.2828 -0.2243 +33720TIP3 H256553 4.118 9.253 1.942 1.0452 1.1131 1.3519 +33721TIP3 OH256554 5.303 9.494 22.233 -0.0848 0.2859 -0.1796 +33721TIP3 H156555 5.368 9.543 22.184 0.4303 -0.9119 -0.7471 +33721TIP3 H256556 5.308 9.529 22.322 0.9477 0.5876 -0.3486 +33722TIP3 OH256557 11.412 0.830 2.949 0.5362 0.0985 -0.3554 +33722TIP3 H156558 11.329 0.782 2.943 -0.1826 1.2538 0.0135 +33722TIP3 H256559 11.402 0.885 3.027 1.9553 -0.2981 0.1334 +33723TIP3 OH256560 2.249 9.415 2.301 0.4630 -0.0545 0.2739 +33723TIP3 H156561 2.157 9.435 2.289 0.7043 -0.1101 -2.1313 +33723TIP3 H256562 2.277 9.471 2.373 -0.9878 1.4721 -0.2825 +33724TIP3 OH256563 6.965 3.747 21.147 -0.3743 0.0476 0.1033 +33724TIP3 H156564 7.040 3.689 21.131 -0.3637 0.1878 -0.3745 +33724TIP3 H256565 7.000 3.835 21.137 -0.2283 0.1732 1.5271 +33725TIP3 OH256566 0.528 3.853 21.534 -0.0468 0.1773 0.0681 +33725TIP3 H156567 0.555 3.790 21.468 0.4682 -0.0439 0.4842 +33725TIP3 H256568 0.606 3.907 21.549 -0.0162 -0.0706 0.8285 +33726TIP3 OH256569 6.836 1.059 2.118 0.3077 -0.3146 0.0854 +33726TIP3 H156570 6.805 0.981 2.073 -2.5969 -0.6059 2.2847 +33726TIP3 H256571 6.919 1.032 2.158 0.3169 -1.6526 -0.7712 +33727TIP3 OH256572 4.962 2.719 21.257 0.2141 -0.5455 -0.1133 +33727TIP3 H156573 5.045 2.766 21.270 1.1329 -1.5200 -1.9928 +33727TIP3 H256574 4.985 2.627 21.265 -0.9643 -0.7937 0.5815 +33728TIP3 OH256575 8.104 11.195 21.728 0.0457 -0.0504 -0.4017 +33728TIP3 H156576 8.024 11.147 21.749 0.0612 -0.0725 -0.3956 +33728TIP3 H256577 8.161 11.183 21.804 -0.5417 1.2482 0.2815 +33729TIP3 OH256578 3.984 0.193 0.347 0.4464 0.6291 0.0679 +33729TIP3 H156579 4.022 0.268 0.302 0.0925 0.5449 -0.3791 +33729TIP3 H256580 3.964 0.225 0.435 -0.3621 1.2671 -0.3390 +33730TIP3 OH256581 6.319 8.698 1.096 -0.5924 0.2791 -0.6640 +33730TIP3 H156582 6.391 8.641 1.123 0.2747 1.5262 -0.2424 +33730TIP3 H256583 6.362 8.779 1.068 -1.7718 0.6491 -1.4806 +33731TIP3 OH256584 7.478 2.662 20.241 -0.2630 0.6628 0.0391 +33731TIP3 H156585 7.489 2.581 20.290 -1.6611 0.5621 0.2364 +33731TIP3 H256586 7.546 2.720 20.275 -1.0450 0.5122 1.9794 +33732TIP3 OH256587 8.332 8.140 1.853 0.6401 -0.0336 -0.0341 +33732TIP3 H156588 8.334 8.215 1.913 -1.4448 -0.7896 1.0912 +33732TIP3 H256589 8.273 8.168 1.782 -0.3995 -0.6874 0.5534 +33733TIP3 OH256590 11.439 3.020 20.408 -0.0107 -0.3733 0.0470 +33733TIP3 H156591 11.525 3.026 20.366 0.6423 1.5203 1.5131 +33733TIP3 H256592 11.382 3.070 20.350 0.1165 -0.6687 -0.3398 +33734TIP3 OH256593 9.270 11.177 22.177 0.3044 0.2891 0.1110 +33734TIP3 H156594 9.263 11.102 22.118 -0.7868 0.6259 -0.1996 +33734TIP3 H256595 9.264 11.139 22.265 -0.5319 0.0382 -0.0485 +33735TIP3 OH256596 1.923 3.255 21.786 0.1036 -0.1242 -0.2830 +33735TIP3 H156597 1.928 3.205 21.868 -0.4861 2.0734 1.1747 +33735TIP3 H256598 2.003 3.308 21.785 -1.0070 1.6355 0.1411 +33736TIP3 OH256599 5.614 10.562 2.263 0.5174 -0.0328 0.9573 +33736TIP3 H156600 5.676 10.540 2.332 2.2305 0.4627 -0.3448 +33736TIP3 H256601 5.543 10.607 2.308 0.7689 -1.1802 2.5863 +33737TIP3 OH256602 8.776 4.503 1.461 0.0740 0.8926 0.1905 +33737TIP3 H156603 8.834 4.568 1.499 -0.8132 0.2309 2.8879 +33737TIP3 H256604 8.694 4.512 1.510 -0.1654 -2.0375 0.5008 +33738TIP3 OH256605 4.129 7.163 22.155 0.5681 0.0440 -0.3213 +33738TIP3 H156606 4.069 7.189 22.225 -1.2781 -1.4341 -1.2550 +33738TIP3 H256607 4.142 7.069 22.170 0.7623 -0.1270 -1.4970 +33739TIP3 OH256608 5.160 3.118 23.339 0.6648 -0.3587 -0.1656 +33739TIP3 H156609 5.220 3.131 23.412 -0.3099 0.4620 0.5200 +33739TIP3 H256610 5.162 3.023 23.323 1.8986 -0.3751 0.0284 +33740TIP3 OH256611 0.034 7.506 0.349 0.4212 -0.0359 -0.7269 +33740TIP3 H156612 0.038 7.418 0.310 -0.6324 -0.7006 0.5925 +33740TIP3 H256613 0.058 7.493 0.440 0.1163 1.0487 -0.4829 +33741TIP3 OH256614 7.806 4.172 22.356 -0.2255 -0.6356 -0.2031 +33741TIP3 H156615 7.790 4.078 22.357 -1.5058 -0.4369 1.3166 +33741TIP3 H256616 7.860 4.189 22.433 -0.1863 -0.1002 -0.3410 +33742TIP3 OH256617 8.551 1.491 20.816 0.4979 -0.4952 0.1923 +33742TIP3 H156618 8.584 1.408 20.850 1.7198 -0.3122 -0.4963 +33742TIP3 H256619 8.467 1.503 20.861 1.8204 -0.4528 2.8267 +33743TIP3 OH256620 3.366 2.227 0.681 -0.0407 0.7191 0.0558 +33743TIP3 H156621 3.381 2.281 0.759 1.4635 0.1483 0.1738 +33743TIP3 H256622 3.388 2.285 0.607 3.1431 -0.1009 0.2150 +33744TIP3 OH256623 2.290 9.933 23.121 0.0562 0.0849 0.0064 +33744TIP3 H156624 2.205 9.905 23.155 0.3142 -1.6439 -0.6697 +33744TIP3 H256625 2.349 9.926 23.197 -0.2118 0.3469 0.2394 +33745TIP3 OH256626 0.115 4.298 3.998 -0.3211 -0.6462 0.0744 +33745TIP3 H156627 0.034 4.301 4.049 0.2904 -0.2231 1.0525 +33745TIP3 H256628 0.112 4.377 3.944 0.1041 0.1658 1.1954 +33746TIP3 OH256629 5.406 11.313 21.658 -0.1422 -0.0511 0.3958 +33746TIP3 H156630 5.489 11.361 21.668 0.3747 -0.8124 -0.0831 +33746TIP3 H256631 5.413 11.240 21.719 0.1304 -0.8751 -0.5857 +33747TIP3 OH256632 1.741 4.661 2.024 -0.5071 -0.5269 0.0623 +33747TIP3 H156633 1.678 4.700 2.085 -2.7240 0.9829 -2.9387 +33747TIP3 H256634 1.757 4.730 1.960 0.3225 -2.5458 -2.0361 +33748TIP3 OH256635 9.832 8.595 21.166 -0.3011 -0.0573 -0.4734 +33748TIP3 H156636 9.884 8.663 21.125 -0.3004 0.5043 0.4325 +33748TIP3 H256637 9.806 8.537 21.094 -0.4483 0.9879 -1.2711 +33749TIP3 OH256638 2.924 11.541 20.156 -0.1192 0.4776 0.4535 +33749TIP3 H156639 2.960 11.457 20.125 -0.4162 0.6563 -0.4039 +33749TIP3 H256640 2.858 11.564 20.091 -1.7459 0.2146 1.9094 +33750TIP3 OH256641 6.699 10.470 21.795 -0.2923 0.2461 -0.0217 +33750TIP3 H156642 6.734 10.556 21.816 0.0925 -0.0693 0.7130 +33750TIP3 H256643 6.774 10.411 21.805 -0.7922 -0.3133 0.6007 +33751TIP3 OH256644 5.291 11.325 23.330 0.2025 -0.1873 0.1571 +33751TIP3 H156645 5.365 11.382 23.309 0.2559 0.5773 2.1322 +33751TIP3 H256646 5.216 11.370 23.291 0.4402 0.4832 0.4437 +33752TIP3 OH256647 5.456 8.600 0.732 0.1951 0.1881 0.0477 +33752TIP3 H156648 5.362 8.585 0.742 -0.1297 2.5187 1.0910 +33752TIP3 H256649 5.492 8.514 0.711 -2.2255 -0.6577 -0.9334 +33753TIP3 OH256650 11.129 1.632 0.790 -0.5133 -0.2650 0.7319 +33753TIP3 H156651 11.092 1.713 0.826 -0.4958 -0.5027 1.2967 +33753TIP3 H256652 11.194 1.605 0.855 -0.6523 -0.8309 0.6395 +33754TIP3 OH256653 3.415 3.830 2.778 -0.2616 0.0498 0.3733 +33754TIP3 H156654 3.369 3.809 2.860 1.7983 1.9098 2.1612 +33754TIP3 H256655 3.349 3.873 2.724 -1.7006 -1.2459 1.0041 +33755TIP3 OH256656 6.589 10.092 22.172 -0.0140 -0.6360 -0.1435 +33755TIP3 H156657 6.590 10.187 22.184 -2.1597 -0.5210 -0.4370 +33755TIP3 H256658 6.665 10.060 22.221 1.9618 1.3711 -1.7051 +33756TIP3 OH256659 0.061 1.233 20.530 -0.0742 0.0489 -0.0963 +33756TIP3 H156660 -0.025 1.255 20.567 0.0491 -0.3121 0.4245 +33756TIP3 H256661 0.123 1.255 20.599 0.1594 -0.6333 -0.0759 +33757TIP3 OH256662 7.958 10.288 0.210 -0.7364 0.2290 -0.0173 +33757TIP3 H156663 8.036 10.244 0.244 1.3909 1.7680 -2.5330 +33757TIP3 H256664 7.885 10.244 0.253 1.4221 -2.4171 1.2343 +33758TIP3 OH256665 5.562 0.137 20.431 0.0038 -0.5537 -1.1524 +33758TIP3 H156666 5.607 0.220 20.415 -3.1969 1.9299 1.2951 +33758TIP3 H256667 5.472 0.153 20.403 -0.8264 -3.1141 -0.2148 +33759TIP3 OH256668 2.745 7.398 2.304 -0.0422 -0.0154 0.1083 +33759TIP3 H156669 2.783 7.444 2.379 0.0445 -0.9729 0.6726 +33759TIP3 H256670 2.655 7.431 2.298 0.5461 1.5472 -0.6368 +33760TIP3 OH256671 0.742 7.862 1.541 -0.1134 -0.4459 -0.2581 +33760TIP3 H156672 0.783 7.942 1.507 -0.0478 0.1591 1.1802 +33760TIP3 H256673 0.690 7.892 1.615 -1.7583 -1.4623 -0.9530 +33761TIP3 OH256674 0.788 7.676 3.821 0.3355 0.4793 0.1230 +33761TIP3 H156675 0.699 7.712 3.812 -0.8511 -2.4763 -1.3630 +33761TIP3 H256676 0.812 7.696 3.911 -1.2167 2.6232 0.1527 +33762TIP3 OH256677 10.171 0.304 22.759 0.3594 -0.0204 -0.1367 +33762TIP3 H156678 10.190 0.383 22.709 -0.8053 0.8143 0.6840 +33762TIP3 H256679 10.092 0.268 22.719 -1.5181 1.5133 1.9466 +33763TIP3 OH256680 5.775 1.318 0.047 -0.8510 -0.6312 0.5003 +33763TIP3 H156681 5.722 1.392 0.075 0.8424 1.0576 -0.5397 +33763TIP3 H256682 5.787 1.265 0.125 -2.3119 0.0255 1.2034 +33764TIP3 OH256683 4.589 5.928 4.738 0.7065 0.4185 -0.3771 +33764TIP3 H156684 4.554 6.017 4.729 1.0873 0.5688 -0.3614 +33764TIP3 H256685 4.672 5.939 4.784 0.8130 0.0654 -0.4811 +33765TIP3 OH256686 5.626 2.907 22.337 -0.2297 -0.0413 -0.7899 +33765TIP3 H156687 5.679 2.905 22.417 -0.6369 0.8193 -0.4906 +33765TIP3 H256688 5.536 2.898 22.367 -0.4581 1.1550 -1.0657 +33766TIP3 OH256689 5.397 7.188 2.507 0.1537 0.3596 -0.2188 +33766TIP3 H156690 5.483 7.192 2.466 1.2864 0.5601 2.0000 +33766TIP3 H256691 5.384 7.276 2.543 -0.3071 -0.0820 0.7221 +33767TIP3 OH256692 2.370 5.083 0.865 -0.0146 0.7601 -0.0532 +33767TIP3 H156693 2.449 5.108 0.913 0.5383 1.5874 -1.3528 +33767TIP3 H256694 2.366 4.988 0.873 1.0020 0.7321 0.1891 +33768TIP3 OH256695 11.706 4.583 3.183 0.5697 -0.8806 -0.9156 +33768TIP3 H156696 11.692 4.660 3.128 -0.6145 -1.8501 -1.9986 +33768TIP3 H256697 11.667 4.511 3.135 1.0446 -2.0636 0.4093 +33769TIP3 OH256698 8.234 5.707 21.985 -0.1262 0.3566 -0.4719 +33769TIP3 H156699 8.249 5.625 21.938 0.1865 -0.8929 1.6699 +33769TIP3 H256700 8.188 5.681 22.064 1.4214 2.0211 1.0595 +33770TIP3 OH256701 7.981 1.499 2.943 0.3647 0.1638 0.4916 +33770TIP3 H156702 8.027 1.445 2.879 -0.1819 0.4450 -0.1549 +33770TIP3 H256703 7.920 1.439 2.985 -1.3525 0.5280 -1.3010 +33771TIP3 OH256704 4.245 2.587 22.280 0.0801 0.2454 -0.5062 +33771TIP3 H156705 4.248 2.503 22.234 1.2271 0.1212 -0.2365 +33771TIP3 H256706 4.267 2.652 22.213 -0.8280 0.3452 -0.7200 +33772TIP3 OH256707 11.569 9.865 1.869 0.0348 -0.6842 -0.1299 +33772TIP3 H156708 11.489 9.829 1.907 0.6040 -0.6499 1.1225 +33772TIP3 H256709 11.554 9.960 1.868 0.5505 -0.5674 1.3032 +33773TIP3 OH256710 0.605 6.197 1.734 -0.5189 -0.5945 0.2712 +33773TIP3 H156711 0.674 6.257 1.764 -1.3638 0.9503 -0.7401 +33773TIP3 H256712 0.586 6.226 1.645 -2.0276 -1.4206 0.3055 +33774TIP3 OH256713 6.056 7.801 21.981 0.4327 -0.0612 -0.0587 +33774TIP3 H156714 6.037 7.786 21.889 -1.1016 1.4239 -0.0388 +33774TIP3 H256715 6.071 7.714 22.017 0.8095 -0.6888 -1.6380 +33775TIP3 OH256716 7.909 1.629 0.247 0.6224 -0.2892 0.0498 +33775TIP3 H156717 7.906 1.536 0.227 2.9953 -0.2308 -0.9601 +33775TIP3 H256718 7.869 1.671 0.171 -2.1600 -0.4706 1.3111 +33776TIP3 OH256719 5.054 1.185 0.355 0.6254 -0.4489 -0.2119 +33776TIP3 H156720 5.063 1.111 0.415 -3.3244 -2.7760 -2.1194 +33776TIP3 H256721 4.996 1.246 0.400 -0.8952 -1.3627 -0.8726 +33777TIP3 OH256722 6.550 2.764 2.710 0.1585 -0.0102 -0.1052 +33777TIP3 H156723 6.539 2.856 2.686 0.3357 0.0682 0.1127 +33777TIP3 H256724 6.602 2.726 2.639 -1.1267 -0.2813 -0.9257 +33778TIP3 OH256725 6.858 7.575 0.289 0.5886 0.0514 0.6813 +33778TIP3 H156726 6.829 7.513 0.356 -0.0357 0.6391 0.9737 +33778TIP3 H256727 6.808 7.655 0.307 2.0643 0.9654 0.9095 +33779TIP3 OH256728 2.445 3.107 23.513 -0.1575 0.6008 0.2142 +33779TIP3 H156729 2.370 3.067 23.558 -0.7708 1.5433 0.0575 +33779TIP3 H256730 2.509 3.122 23.583 -0.4790 0.6282 0.5091 +33780TIP3 OH256731 5.866 11.257 2.060 -0.3611 -0.0154 0.6865 +33780TIP3 H156732 5.853 11.350 2.083 0.6880 0.0638 1.0109 +33780TIP3 H256733 5.906 11.219 2.138 0.9572 -0.3069 -0.0898 +33781TIP3 OH256734 10.914 8.162 1.083 -0.1044 -0.0703 -0.0064 +33781TIP3 H156735 10.853 8.114 1.139 -0.5141 1.0925 0.5534 +33781TIP3 H256736 10.964 8.217 1.143 0.5056 0.0566 -0.6230 +33782TIP3 OH256737 4.553 7.171 21.237 -0.2443 0.1228 -0.3592 +33782TIP3 H156738 4.606 7.136 21.164 -0.3055 1.0478 -0.8644 +33782TIP3 H256739 4.464 7.145 21.216 -0.0650 -1.1142 0.2984 +33783TIP3 OH256740 1.527 0.465 21.962 -0.3625 0.2587 -0.5486 +33783TIP3 H156741 1.609 0.450 22.008 -0.5180 0.9271 -0.0366 +33783TIP3 H256742 1.553 0.508 21.880 -0.2561 1.3343 0.0325 +33784TIP3 OH256743 1.159 9.303 1.495 -0.0469 -0.0548 0.2471 +33784TIP3 H156744 1.095 9.357 1.541 -1.3871 -0.9090 -0.5361 +33784TIP3 H256745 1.239 9.356 1.494 -1.0597 1.5423 0.2288 +33785TIP3 OH256746 1.436 10.025 21.685 0.6698 -0.1008 0.0697 +33785TIP3 H156747 1.395 10.044 21.770 0.2908 -0.3143 -0.0623 +33785TIP3 H256748 1.377 10.066 21.621 0.6744 -0.3894 -0.1203 +33786TIP3 OH256749 1.850 4.995 1.270 -0.1023 0.1744 0.5200 +33786TIP3 H156750 1.836 5.045 1.189 -1.2360 0.9645 1.1743 +33786TIP3 H256751 1.913 4.927 1.246 -1.5386 -0.5511 -1.4064 +33787TIP3 OH256752 0.866 4.966 3.423 0.4456 -0.0556 0.1654 +33787TIP3 H156753 0.880 4.935 3.512 -0.9194 -1.6023 -0.1115 +33787TIP3 H256754 0.800 4.907 3.387 -0.0197 1.3684 -1.4386 +33788TIP3 OH256755 4.046 8.844 22.525 -0.0733 -0.0653 0.4102 +33788TIP3 H156756 4.131 8.801 22.512 0.0028 -0.0589 0.8624 +33788TIP3 H256757 4.069 8.935 22.547 -0.1427 -0.3282 1.6660 +33789TIP3 OH256758 5.723 5.505 4.512 0.0185 -0.2974 0.1587 +33789TIP3 H156759 5.657 5.488 4.445 -1.1647 -0.9561 1.4320 +33789TIP3 H256760 5.695 5.587 4.552 0.2271 -0.3480 0.4049 +33790TIP3 OH256761 3.025 0.835 0.846 -0.4921 0.3774 0.0783 +33790TIP3 H156762 3.055 0.772 0.912 -0.5846 0.2548 0.0043 +33790TIP3 H256763 3.097 0.897 0.838 -0.9463 1.0678 1.1387 +33791TIP3 OH256764 7.052 11.475 3.066 -0.1171 -0.0533 -0.1431 +33791TIP3 H156765 6.997 11.420 3.121 0.7533 0.5863 1.4357 +33791TIP3 H256766 7.047 11.435 2.979 -1.7157 -0.9594 0.3379 +33792TIP3 OH256767 3.836 4.221 3.037 0.3946 0.6808 -0.3080 +33792TIP3 H156768 3.799 4.307 3.053 -0.6005 0.3032 -0.4974 +33792TIP3 H256769 3.769 4.175 2.985 0.3029 -0.6630 0.9335 +33793TIP3 OH256770 3.459 7.095 2.344 -0.3576 0.1210 -0.3219 +33793TIP3 H156771 3.532 7.036 2.366 -0.8247 -0.7765 -1.1200 +33793TIP3 H256772 3.381 7.051 2.378 -0.5639 0.9880 0.3604 +33794TIP3 OH256773 6.132 5.721 23.073 0.4903 0.6180 -0.1508 +33794TIP3 H156774 6.172 5.731 22.987 -0.9605 0.3846 -0.8718 +33794TIP3 H256775 6.181 5.781 23.129 -0.3327 2.9180 -1.7488 +33795TIP3 OH256776 5.111 3.599 0.472 -0.0885 0.3518 0.0386 +33795TIP3 H156777 5.178 3.532 0.490 -1.8259 -1.4639 0.0353 +33795TIP3 H256778 5.057 3.600 0.551 -1.0656 0.5520 -0.6205 +33796TIP3 OH256779 4.889 7.051 22.386 0.8796 -0.2275 0.1750 +33796TIP3 H156780 4.951 7.090 22.449 1.3132 -0.5679 -0.0312 +33796TIP3 H256781 4.938 7.047 22.304 0.9561 -1.4749 0.2615 +33797TIP3 OH256782 5.932 0.035 23.537 0.0704 0.3613 -0.4202 +33797TIP3 H156783 5.848 0.035 23.493 0.3066 -2.2852 -1.0555 +33797TIP3 H256784 5.989 -0.018 23.481 2.0784 1.7304 0.1794 +33798TIP3 OH256785 5.995 1.166 2.718 0.3737 -0.0735 -0.0693 +33798TIP3 H156786 5.988 1.151 2.812 2.1755 -0.5214 0.0198 +33798TIP3 H256787 6.034 1.253 2.711 -3.3328 1.7372 -0.5119 +33799TIP3 OH256788 1.326 0.623 23.457 -0.3359 0.1957 -0.0011 +33799TIP3 H156789 1.336 0.673 23.539 -0.0481 -0.8478 0.6181 +33799TIP3 H256790 1.414 0.588 23.439 -0.6868 -0.7141 -0.0027 +33800TIP3 OH256791 8.533 7.097 2.554 0.1080 0.7167 -0.0162 +33800TIP3 H156792 8.524 7.185 2.519 -1.1538 1.0954 1.1641 +33800TIP3 H256793 8.469 7.092 2.625 -1.3058 -1.7973 -1.2966 +33801TIP3 OH256794 6.906 3.998 0.722 -0.1883 0.2689 -0.0063 +33801TIP3 H156795 6.912 4.087 0.688 -1.4134 0.5421 0.4636 +33801TIP3 H256796 6.917 4.008 0.817 0.2247 -0.1563 -0.0025 +33802TIP3 OH256797 8.132 6.168 0.600 -0.2181 -0.5319 -0.1620 +33802TIP3 H156798 8.185 6.233 0.646 -1.0053 -1.3518 2.0387 +33802TIP3 H256799 8.160 6.084 0.636 -0.1024 -1.3539 -2.0456 +33803TIP3 OH256800 3.785 8.260 22.685 -0.9073 -0.6507 0.4109 +33803TIP3 H156801 3.818 8.170 22.690 -0.1607 -0.3504 1.0248 +33803TIP3 H256802 3.793 8.284 22.593 -0.1878 -0.8761 0.4111 +33804TIP3 OH256803 2.955 7.006 22.021 0.2610 -0.4899 -0.4003 +33804TIP3 H156804 2.914 7.000 21.935 0.7774 0.2959 -0.7176 +33804TIP3 H256805 3.000 6.923 22.033 -2.1271 -1.7686 0.3579 +33805TIP3 OH256806 9.038 7.017 21.448 -0.5440 0.0211 -0.0265 +33805TIP3 H156807 9.033 7.076 21.523 -1.5806 0.0904 -0.1322 +33805TIP3 H256808 9.023 6.930 21.485 -1.3957 0.0920 -0.1906 +33806TIP3 OH256809 3.226 9.148 1.295 -0.7366 0.2372 -0.2157 +33806TIP3 H156810 3.306 9.172 1.249 -0.8973 3.2738 0.8972 +33806TIP3 H256811 3.157 9.203 1.257 -1.5115 0.4303 1.3505 +33807TIP3 OH256812 10.885 10.568 0.916 -0.0127 0.0961 -0.4935 +33807TIP3 H156813 10.881 10.578 1.011 -1.2237 2.0852 -0.6986 +33807TIP3 H256814 10.955 10.504 0.902 -0.0025 -0.4828 1.7273 +33808TIP3 OH256815 3.365 9.625 2.856 0.4098 -0.6911 -0.3813 +33808TIP3 H156816 3.368 9.559 2.786 -0.7042 -2.4921 1.1652 +33808TIP3 H256817 3.284 9.674 2.840 0.7226 -0.3517 -0.9579 +33809TIP3 OH256818 0.566 2.704 0.320 0.3262 0.4735 0.2660 +33809TIP3 H156819 0.476 2.736 0.334 1.2236 2.4874 1.9042 +33809TIP3 H256820 0.618 2.749 0.386 2.1505 -2.7691 1.2527 +33810TIP3 OH256821 0.470 10.331 20.246 -0.2015 -0.3326 0.4337 +33810TIP3 H156822 0.431 10.373 20.169 0.5133 1.1989 0.8548 +33810TIP3 H256823 0.396 10.310 20.303 -0.5666 0.8861 0.4350 +33811TIP3 OH256824 3.719 4.032 2.612 0.3188 -0.6678 -0.0428 +33811TIP3 H156825 3.704 4.115 2.657 0.6325 -0.6577 0.0460 +33811TIP3 H256826 3.637 4.015 2.566 0.1789 -0.4139 0.1066 +33812TIP3 OH256827 1.987 10.895 21.728 -0.2701 -0.8021 1.1350 +33812TIP3 H156828 2.051 10.961 21.705 0.6635 -0.9950 2.9847 +33812TIP3 H256829 2.025 10.813 21.697 -0.3294 -0.7413 0.9007 +33813TIP3 OH256830 7.427 6.597 0.915 0.5159 0.1010 0.0643 +33813TIP3 H156831 7.368 6.623 0.844 0.2034 -0.6227 0.0478 +33813TIP3 H256832 7.449 6.506 0.895 0.7479 0.0215 0.6781 +33814TIP3 OH256833 1.255 1.202 2.359 -0.1236 0.0570 -0.3469 +33814TIP3 H156834 1.334 1.254 2.372 0.9516 -1.8456 1.0462 +33814TIP3 H256835 1.209 1.208 2.443 -0.4118 -0.5595 -0.4615 +33815TIP3 OH256836 3.788 7.531 22.209 -0.2938 -0.0137 0.3590 +33815TIP3 H156837 3.873 7.513 22.247 -0.3060 -2.4750 -0.6236 +33815TIP3 H256838 3.726 7.487 22.266 -0.5953 -0.9828 -0.6870 +33816TIP3 OH256839 9.584 5.278 2.187 0.4052 -0.2794 -0.1058 +33816TIP3 H156840 9.532 5.227 2.249 1.3379 -0.1458 0.8335 +33816TIP3 H256841 9.543 5.364 2.186 0.3319 -0.3059 0.2866 +33817TIP3 OH256842 10.752 11.223 0.560 0.2775 0.2159 0.9800 +33817TIP3 H156843 10.804 11.182 0.490 -0.4699 1.9205 -0.6584 +33817TIP3 H256844 10.783 11.313 0.563 -0.4827 0.4537 2.1155 +33818TIP3 OH256845 7.428 10.340 3.131 -0.1884 -0.6214 -0.8093 +33818TIP3 H156846 7.450 10.302 3.216 -0.8551 2.0702 0.6702 +33818TIP3 H256847 7.334 10.323 3.121 -0.1313 -0.8453 -0.9905 +33819TIP3 OH256848 6.073 9.998 1.452 -0.9161 -0.4222 0.9381 +33819TIP3 H156849 5.992 10.048 1.460 -1.0944 -0.8068 1.5866 +33819TIP3 H256850 6.135 10.042 1.510 -0.3466 0.4565 -0.2852 +33820TIP3 OH256851 3.674 9.360 22.696 -0.1145 0.1840 0.1579 +33820TIP3 H156852 3.639 9.393 22.779 0.2631 2.0701 -0.3875 +33820TIP3 H256853 3.697 9.439 22.647 1.7977 -0.9379 -0.8445 +33821TIP3 OH256854 8.607 4.433 22.603 0.6093 0.4165 0.3335 +33821TIP3 H156855 8.675 4.451 22.668 0.0745 -1.3184 1.4325 +33821TIP3 H256856 8.626 4.344 22.573 1.2826 1.4103 -2.4832 +33822TIP3 OH256857 10.681 8.006 21.627 -0.2806 -0.0928 0.2178 +33822TIP3 H156858 10.701 8.004 21.533 0.0680 -0.2975 0.2920 +33822TIP3 H256859 10.756 8.050 21.667 0.1946 -1.1421 0.5370 +33823TIP3 OH256860 5.612 10.112 0.072 0.5960 -0.2101 -0.3628 +33823TIP3 H156861 5.616 10.120 -0.023 -0.6089 -0.5921 -0.4590 +33823TIP3 H256862 5.674 10.043 0.093 1.1036 0.0968 -0.8316 +33824TIP3 OH256863 0.932 5.152 1.143 0.4374 -0.0011 -0.2165 +33824TIP3 H156864 0.944 5.183 1.232 -0.5458 -1.0886 0.3163 +33824TIP3 H256865 0.985 5.072 1.138 2.1799 1.1345 -1.2814 +33825TIP3 OH256866 5.409 5.768 23.158 -0.0750 0.4991 0.0200 +33825TIP3 H156867 5.427 5.854 23.121 1.4442 0.0301 -0.3971 +33825TIP3 H256868 5.390 5.785 23.250 -1.3482 1.4147 -0.3795 +33826TIP3 OH256869 3.934 2.574 22.895 0.0127 -0.2919 -0.3431 +33826TIP3 H156870 3.840 2.560 22.909 0.0793 -0.2518 0.1503 +33826TIP3 H256871 3.951 2.536 22.809 -0.5323 0.0446 -0.6073 +33827TIP3 OH256872 5.446 0.444 22.365 -0.2316 0.3858 0.4863 +33827TIP3 H156873 5.509 0.512 22.344 -0.5550 0.3305 -0.7530 +33827TIP3 H256874 5.458 0.427 22.459 2.6302 -0.7031 0.0069 +33828TIP3 OH256875 10.056 10.687 23.535 -0.2225 0.2322 -0.3856 +33828TIP3 H156876 10.015 10.677 23.449 1.1909 0.4076 -1.1139 +33828TIP3 H256877 10.141 10.728 23.517 -0.1160 0.7795 1.1506 +33829TIP3 OH256878 11.466 2.805 3.636 0.4343 0.3747 0.3547 +33829TIP3 H156879 11.423 2.720 3.622 -1.4416 1.5443 -1.5612 +33829TIP3 H256880 11.432 2.835 3.720 -1.2631 0.5210 -0.3493 +33830TIP3 OH256881 1.928 8.188 20.610 0.3642 0.1654 0.0521 +33830TIP3 H156882 1.865 8.139 20.558 -0.3257 1.1880 -0.1156 +33830TIP3 H256883 1.979 8.238 20.546 -0.1229 1.0115 0.3131 +33831TIP3 OH256884 0.315 11.582 22.358 -0.3876 0.4002 -0.0322 +33831TIP3 H156885 0.363 11.513 22.313 -0.0075 0.1359 0.7550 +33831TIP3 H256886 0.299 11.648 22.291 -0.1090 -0.1153 -0.6225 +33832TIP3 OH256887 4.332 2.481 1.476 0.5125 0.4673 -0.4510 +33832TIP3 H156888 4.264 2.536 1.516 0.9140 0.8042 -0.2330 +33832TIP3 H256889 4.283 2.420 1.421 0.0262 0.6896 -0.2722 +33833TIP3 OH256890 7.192 3.618 2.021 0.5332 -0.4213 -0.0095 +33833TIP3 H156891 7.258 3.678 1.987 -0.9588 0.6042 -1.2271 +33833TIP3 H256892 7.142 3.670 2.084 0.7101 -1.1108 0.7163 +33834TIP3 OH256893 10.710 9.034 21.794 0.1107 -0.0894 -0.0528 +33834TIP3 H156894 10.636 8.975 21.775 -0.3132 -0.4808 2.5155 +33834TIP3 H256895 10.764 9.029 21.715 -2.3952 -0.0307 -1.9325 +33835TIP3 OH256896 3.170 11.262 23.331 0.4350 0.3774 -0.1135 +33835TIP3 H156897 3.176 11.306 23.416 0.4014 0.6459 -0.2478 +33835TIP3 H256898 3.081 11.281 23.301 -0.1979 -1.2388 0.6105 +33836TIP3 OH256899 0.613 2.733 1.732 0.1839 -0.0669 0.4502 +33836TIP3 H156900 0.649 2.821 1.721 -2.0048 0.8832 0.1873 +33836TIP3 H256901 0.566 2.738 1.816 0.1338 -1.0310 0.4835 +33837TIP3 OH256902 11.232 5.797 23.160 -0.5854 -0.1798 -0.6626 +33837TIP3 H156903 11.170 5.866 23.184 -0.9988 -0.6304 -0.4236 +33837TIP3 H256904 11.187 5.715 23.180 0.8085 -0.5210 1.4273 +33838TIP3 OH256905 3.668 0.850 3.533 -0.0252 0.2012 -0.4194 +33838TIP3 H156906 3.744 0.836 3.590 -2.0337 -1.8634 2.0034 +33838TIP3 H256907 3.633 0.763 3.518 -0.8985 0.9308 -3.0385 +33839TIP3 OH256908 7.750 7.379 20.821 0.3420 0.4385 0.1776 +33839TIP3 H156909 7.762 7.473 20.833 -2.2928 1.0939 -1.3734 +33839TIP3 H256910 7.838 7.344 20.814 1.4074 2.9761 -0.3431 +33840TIP3 OH256911 10.659 5.061 2.180 0.2543 -0.3442 -0.3949 +33840TIP3 H156912 10.713 4.987 2.209 0.9515 0.2174 -0.2367 +33840TIP3 H256913 10.638 5.108 2.260 3.8166 2.3335 -0.7790 +33841TIP3 OH256914 7.822 1.222 21.042 -0.3642 0.0063 0.0562 +33841TIP3 H156915 7.766 1.296 21.020 0.7972 0.8129 -0.2198 +33841TIP3 H256916 7.776 1.146 21.007 -0.2281 0.8809 -2.1387 +33842TIP3 OH256917 6.564 9.407 0.370 -0.2457 -0.3831 0.1840 +33842TIP3 H156918 6.498 9.447 0.427 0.9985 1.5085 0.3962 +33842TIP3 H256919 6.623 9.479 0.347 1.1160 -1.7692 -0.9146 +33843TIP3 OH256920 7.383 5.599 22.724 0.4064 -0.1411 -0.1171 +33843TIP3 H156921 7.397 5.622 22.632 0.4764 -1.7734 -0.5557 +33843TIP3 H256922 7.382 5.683 22.770 1.1372 0.6699 -1.4944 +33844TIP3 OH256923 2.884 9.328 2.119 -0.7687 -0.1346 -0.0146 +33844TIP3 H156924 2.939 9.261 2.079 1.9378 1.8408 0.0453 +33844TIP3 H256925 2.830 9.362 2.047 -0.0149 -0.3954 -0.7149 +33845TIP3 OH256926 7.752 8.974 2.725 0.2071 0.4123 -0.0714 +33845TIP3 H156927 7.726 8.882 2.725 0.3467 0.3557 -1.1598 +33845TIP3 H256928 7.847 8.972 2.715 0.2552 0.6772 0.3043 +33846TIP3 OH256929 10.125 7.460 19.656 0.3903 0.1867 -0.1749 +33846TIP3 H156930 10.045 7.410 19.643 0.9731 -0.9908 0.6428 +33846TIP3 H256931 10.177 7.442 19.577 0.2096 0.2836 -0.3183 +33847TIP3 OH256932 11.279 8.120 20.662 -0.4633 0.2587 0.6089 +33847TIP3 H156933 11.360 8.166 20.643 0.3698 -0.4573 2.2066 +33847TIP3 H256934 11.287 8.094 20.754 -2.0106 -0.8230 0.4803 +33848TIP3 OH256935 10.190 5.386 20.006 -0.4300 0.3477 -0.4210 +33848TIP3 H156936 10.236 5.383 20.090 0.6471 -1.2899 -1.0158 +33848TIP3 H256937 10.109 5.337 20.020 0.0899 -0.5606 -0.5000 +33849TIP3 OH256938 2.814 9.016 0.521 -0.0623 -0.2844 -0.3145 +33849TIP3 H156939 2.889 8.987 0.469 -0.2031 -0.9567 -0.1514 +33849TIP3 H256940 2.773 9.084 0.467 0.5818 -0.0060 -0.4634 +33850TIP3 OH256941 0.225 4.448 0.919 -0.0405 0.3718 0.5077 +33850TIP3 H156942 0.306 4.481 0.957 0.5931 1.2180 -1.4396 +33850TIP3 H256943 0.156 4.501 0.958 0.2848 -0.4025 2.2398 +33851TIP3 OH256944 7.479 4.627 3.505 -0.3873 0.3043 -0.1405 +33851TIP3 H156945 7.444 4.687 3.571 -1.1642 -0.3939 0.1066 +33851TIP3 H256946 7.497 4.683 3.429 -0.6456 0.9212 0.2437 +33852TIP3 OH256947 5.422 6.083 2.633 0.0215 -0.2804 -0.0131 +33852TIP3 H156948 5.382 6.165 2.604 -0.0135 -0.3308 -0.1111 +33852TIP3 H256949 5.385 6.017 2.574 0.4812 -0.2840 -0.3094 +33853TIP3 OH256950 2.787 3.913 1.957 -0.3361 0.0674 -0.2601 +33853TIP3 H156951 2.845 3.988 1.961 0.7348 -0.7192 -0.5761 +33853TIP3 H256952 2.772 3.888 2.048 1.2732 -0.7895 -0.1964 +33854TIP3 OH256953 1.045 2.024 4.267 -0.3827 -0.2119 0.0128 +33854TIP3 H156954 0.956 2.058 4.266 -0.2488 0.3677 2.1227 +33854TIP3 H256955 1.087 2.070 4.340 2.3698 1.2833 -2.2992 +33855TIP3 OH256956 11.008 4.465 21.275 -0.1423 0.4530 0.8605 +33855TIP3 H156957 10.945 4.514 21.223 -0.1693 0.6344 1.0615 +33855TIP3 H256958 11.090 4.474 21.228 -0.2180 0.4128 0.7200 +33856TIP3 OH256959 9.886 0.148 1.855 0.1008 -0.1249 -0.0345 +33856TIP3 H156960 9.977 0.147 1.885 0.3565 -2.0915 -0.7365 +33856TIP3 H256961 9.891 0.123 1.763 -1.1170 0.4394 -0.2698 +33857TIP3 OH256962 11.312 9.799 21.608 0.3717 0.1682 0.0452 +33857TIP3 H156963 11.278 9.822 21.695 -0.2733 1.6171 -0.5592 +33857TIP3 H256964 11.403 9.828 21.610 0.0088 1.3944 -0.1589 +33858TIP3 OH256965 4.199 3.072 18.756 0.1417 0.3102 -0.1065 +33858TIP3 H156966 4.165 3.039 18.673 1.2487 -0.6609 -0.2099 +33858TIP3 H256967 4.232 3.159 18.736 0.1709 0.1816 -0.6375 +33859TIP3 OH256968 8.846 8.724 1.351 0.0107 0.8016 -0.3345 +33859TIP3 H156969 8.871 8.730 1.259 -0.1832 0.4717 -0.4101 +33859TIP3 H256970 8.920 8.762 1.399 0.4634 0.2629 -0.5825 +33860TIP3 OH256971 4.186 6.061 20.408 0.0293 -0.2142 -0.0672 +33860TIP3 H156972 4.191 6.001 20.482 -0.4271 1.2656 1.2212 +33860TIP3 H256973 4.112 6.030 20.356 1.7509 -2.6643 -1.2791 +33861TIP3 OH256974 10.469 11.059 23.037 -0.3880 0.5331 -0.1714 +33861TIP3 H156975 10.401 10.995 23.059 -0.1179 0.0551 -0.7117 +33861TIP3 H256976 10.513 11.022 22.961 0.9370 0.4836 0.5797 +33862TIP3 OH256977 1.447 1.227 20.903 0.1945 0.4384 -0.2825 +33862TIP3 H156978 1.355 1.200 20.902 0.1258 0.6788 -0.4433 +33862TIP3 H256979 1.471 1.224 20.996 -0.2135 1.1800 -0.1498 +33863TIP3 OH256980 2.268 4.909 2.828 0.1178 0.3382 -0.0762 +33863TIP3 H156981 2.219 4.930 2.907 0.3063 -0.3394 0.2340 +33863TIP3 H256982 2.217 4.838 2.788 1.7305 -1.6287 1.1785 +33864TIP3 OH256983 11.120 7.698 20.866 0.1452 0.2215 -0.3758 +33864TIP3 H156984 11.204 7.743 20.873 0.0968 0.3077 -0.3555 +33864TIP3 H256985 11.077 7.739 20.792 0.7828 -0.8943 -1.3908 +33865TIP3 OH256986 6.241 2.407 3.777 0.0358 0.1336 0.4095 +33865TIP3 H156987 6.304 2.427 3.707 -0.0052 -0.4448 0.1977 +33865TIP3 H256988 6.267 2.320 3.807 -0.4712 0.0273 0.5391 +33866TIP3 OH256989 6.311 2.923 20.278 0.1719 0.2620 0.4983 +33866TIP3 H156990 6.220 2.951 20.266 0.9179 2.6806 -0.0047 +33866TIP3 H256991 6.314 2.835 20.240 -2.1241 -0.2254 1.2934 +33867TIP3 OH256992 3.774 9.377 22.252 0.0903 -0.7580 1.0254 +33867TIP3 H156993 3.683 9.408 22.252 0.5902 0.7968 1.1618 +33867TIP3 H256994 3.770 9.291 22.294 -1.2948 -0.6346 1.1916 +33868TIP3 OH256995 11.493 10.645 23.225 -0.5686 -0.6130 0.3796 +33868TIP3 H156996 11.405 10.681 23.236 -0.7985 -0.6180 -1.1027 +33868TIP3 H256997 11.548 10.722 23.209 -0.7905 -0.7593 -1.2746 +33869TIP3 OH256998 8.935 9.037 0.481 -0.7063 0.6837 0.2031 +33869TIP3 H156999 9.021 9.049 0.442 -0.8366 -1.6030 -1.0206 +33869TIP3 H257000 8.911 9.123 0.515 1.2887 1.7911 -0.9950 +33870TIP3 OH257001 0.193 5.523 0.463 -0.1670 0.1614 0.3672 +33870TIP3 H157002 0.165 5.432 0.457 -1.4322 0.4473 1.4332 +33870TIP3 H257003 0.149 5.557 0.541 0.6646 1.5595 0.2723 +33871TIP3 OH257004 0.383 3.735 21.785 0.2312 -0.9300 0.3010 +33871TIP3 H157005 0.471 3.764 21.760 0.2864 -1.1369 0.2567 +33871TIP3 H257006 0.371 3.653 21.739 -0.4798 -0.2881 -0.6921 +33872TIP3 OH257007 6.227 9.269 18.517 -0.7329 -0.5706 -0.4699 +33872TIP3 H157008 6.300 9.324 18.487 0.0380 -1.1401 0.2959 +33872TIP3 H257009 6.209 9.211 18.442 0.2605 -1.0678 -0.3492 +33873TIP3 OH257010 0.089 3.893 22.926 -0.2178 -0.5256 -0.2519 +33873TIP3 H157011 0.095 3.831 22.854 -0.0893 -0.6616 -0.1266 +33873TIP3 H257012 0.050 3.843 22.998 -0.1705 -0.4448 -0.1696 +33874TIP3 OH257013 5.336 11.312 22.614 0.2593 -0.4030 0.3037 +33874TIP3 H157014 5.331 11.367 22.692 1.7874 -1.5075 1.2462 +33874TIP3 H257015 5.344 11.222 22.648 2.5242 -0.7917 -0.9995 +33875TIP3 OH257016 1.227 7.071 4.001 -0.1473 0.6859 0.2106 +33875TIP3 H157017 1.139 7.078 4.036 0.0829 -1.2695 1.2984 +33875TIP3 H257018 1.284 7.096 4.074 0.2509 -0.6530 0.3821 +33876TIP3 OH257019 5.719 3.502 0.518 0.1860 0.4361 -0.3703 +33876TIP3 H157020 5.666 3.433 0.558 -0.7438 1.4243 0.1415 +33876TIP3 H257021 5.699 3.495 0.425 2.1148 -1.6640 -0.7093 +33877TIP3 OH257022 4.603 0.562 1.596 0.2023 0.0782 -0.1030 +33877TIP3 H157023 4.528 0.504 1.586 -2.2967 2.6918 1.7810 +33877TIP3 H257024 4.649 0.527 1.673 -1.2446 0.5032 0.9942 +33878TIP3 OH257025 5.633 10.826 1.150 0.0601 0.0250 0.0834 +33878TIP3 H157026 5.627 10.921 1.143 1.1306 0.0957 -0.0398 +33878TIP3 H257027 5.548 10.794 1.119 -1.0126 0.9955 1.8619 +33879TIP3 OH257028 4.775 0.996 0.117 0.0526 -0.1406 -0.4913 +33879TIP3 H157029 4.767 0.955 0.031 -0.5945 0.1982 -0.6023 +33879TIP3 H257030 4.820 1.079 0.100 -1.0986 0.4681 -0.6955 +33880TIP3 OH257031 5.410 8.016 20.479 -0.0115 0.5943 -0.5352 +33880TIP3 H157032 5.358 7.943 20.443 1.2302 0.3298 -1.8687 +33880TIP3 H257033 5.350 8.090 20.477 -1.3829 -0.3876 1.0493 +33881TIP3 OH257034 9.037 8.859 22.542 0.0821 0.1469 -0.3348 +33881TIP3 H157035 9.012 8.773 22.507 1.4450 -0.0202 -0.9683 +33881TIP3 H257036 8.989 8.866 22.624 0.4780 -1.5593 0.0976 +33882TIP3 OH257037 10.794 6.989 3.124 -0.4366 0.2591 -0.7185 +33882TIP3 H157038 10.746 7.046 3.064 -0.4961 1.8605 0.7777 +33882TIP3 H257039 10.735 6.979 3.199 0.1901 -0.5727 -0.3178 +33883TIP3 OH257040 5.701 11.369 22.829 0.4714 0.1533 -0.0468 +33883TIP3 H157041 5.698 11.274 22.829 0.1995 0.1063 -2.6508 +33883TIP3 H257042 5.617 11.396 22.866 -0.4568 -0.6624 -1.5028 +33884TIP3 OH257043 10.301 3.871 2.573 -0.0813 0.0099 0.5340 +33884TIP3 H157044 10.260 3.810 2.511 2.2445 -0.6198 -0.4578 +33884TIP3 H257045 10.320 3.949 2.521 0.6572 0.0049 0.7911 +33885TIP3 OH257046 2.812 2.933 21.985 0.0007 0.0448 -0.0505 +33885TIP3 H157047 2.794 2.971 22.071 -0.7322 0.8276 -0.5424 +33885TIP3 H257048 2.875 2.992 21.945 1.9525 -1.3936 0.6992 +33886TIP3 OH257049 3.675 6.660 22.420 0.1824 0.3200 -0.5976 +33886TIP3 H157050 3.609 6.722 22.389 -1.7451 -1.0899 0.5204 +33886TIP3 H257051 3.657 6.650 22.514 2.6965 0.6906 0.0137 +33887TIP3 OH257052 3.424 2.417 23.469 -0.0370 0.1861 0.5175 +33887TIP3 H157053 3.506 2.439 23.513 -0.0003 0.2737 0.4060 +33887TIP3 H257054 3.358 2.466 23.517 -0.1320 -0.5399 1.1343 +33888TIP3 OH257055 1.514 3.378 4.218 0.0159 -0.2354 -0.5252 +33888TIP3 H157056 1.457 3.396 4.292 1.5461 0.6319 0.4909 +33888TIP3 H257057 1.467 3.413 4.142 -0.9525 0.1242 0.2179 +33889TIP3 OH257058 6.702 0.354 0.339 0.6738 0.5224 0.0833 +33889TIP3 H157059 6.757 0.278 0.319 -1.0181 -0.3491 -1.6298 +33889TIP3 H257060 6.726 0.419 0.273 0.3098 0.4830 -0.0918 +33890TIP3 OH257061 5.660 7.642 0.388 -0.0857 0.4234 -0.0007 +33890TIP3 H157062 5.572 7.666 0.418 -0.9085 -0.2458 -1.7960 +33890TIP3 H257063 5.700 7.598 0.464 -1.4424 0.3301 0.6842 +33891TIP3 OH257064 6.844 4.816 4.257 -0.5877 -0.2866 -0.1575 +33891TIP3 H157065 6.755 4.789 4.279 -0.7672 0.4081 -0.0056 +33891TIP3 H257066 6.862 4.889 4.317 0.0577 -0.3785 -0.2325 +33892TIP3 OH257067 9.881 9.163 0.619 0.3753 -0.0832 -0.3196 +33892TIP3 H157068 9.844 9.199 0.538 -0.9481 0.2788 0.4117 +33892TIP3 H257069 9.939 9.093 0.590 0.1699 0.2521 -1.6016 +33893TIP3 OH257070 8.880 4.131 2.072 0.5315 -0.0267 0.1218 +33893TIP3 H157071 8.803 4.166 2.117 -0.2552 -0.8095 -0.5779 +33893TIP3 H257072 8.918 4.207 2.027 -1.0368 0.0273 -1.2227 +33894TIP3 OH257073 0.377 9.549 19.678 -0.2385 0.2732 0.3288 +33894TIP3 H157074 0.363 9.476 19.618 -0.3787 1.8612 -1.6825 +33894TIP3 H257075 0.467 9.538 19.709 -0.5304 -1.1865 0.7451 +33895TIP3 OH257076 0.521 1.623 2.897 0.0112 0.2649 0.5873 +33895TIP3 H157077 0.450 1.632 2.834 0.3437 -0.9371 0.0069 +33895TIP3 H257078 0.486 1.565 2.965 0.6165 -0.9033 -0.0490 +33896TIP3 OH257079 7.951 7.134 19.930 0.1191 -0.0945 0.3447 +33896TIP3 H157080 8.008 7.077 19.983 0.8823 -1.6272 -1.9542 +33896TIP3 H257081 7.973 7.222 19.958 0.5050 -0.8120 2.5068 +33897TIP3 OH257082 1.414 1.117 1.580 0.2029 -0.0858 -0.2525 +33897TIP3 H157083 1.339 1.065 1.552 1.2885 -2.0083 0.2440 +33897TIP3 H257084 1.391 1.147 1.668 0.0493 -0.7782 -0.0480 +33898TIP3 OH257085 7.181 5.813 2.945 0.0406 0.1027 -0.3269 +33898TIP3 H157086 7.123 5.765 3.004 -1.8540 2.1513 -0.3890 +33898TIP3 H257087 7.181 5.762 2.864 0.1293 -1.0657 0.3829 +33899TIP3 OH257088 3.660 5.460 23.246 0.0927 0.5367 -0.1828 +33899TIP3 H157089 3.700 5.517 23.311 0.0383 -0.4361 0.7188 +33899TIP3 H257090 3.695 5.373 23.265 -1.3087 -0.0781 -0.2996 +33900TIP3 OH257091 5.794 7.162 2.571 -0.2297 -0.7415 0.5219 +33900TIP3 H157092 5.737 7.190 2.643 -0.4751 0.3650 -0.0827 +33900TIP3 H257093 5.873 7.215 2.581 0.3474 -1.6263 0.8162 +33901TIP3 OH257094 7.874 1.796 0.931 -0.1304 -0.2070 -0.1062 +33901TIP3 H157095 7.804 1.833 0.877 -0.9157 -1.1893 0.2098 +33901TIP3 H257096 7.922 1.872 0.963 0.5560 0.4023 -2.4130 +33902TIP3 OH257097 9.510 4.149 20.747 0.0306 -0.2483 -0.0509 +33902TIP3 H157098 9.417 4.144 20.767 0.5707 -0.4020 2.9024 +33902TIP3 H257099 9.515 4.193 20.663 -2.6182 2.4960 1.0854 +33903TIP3 OH257100 4.750 2.013 20.670 0.2289 -1.0436 0.2583 +33903TIP3 H157101 4.788 1.963 20.599 0.0962 -1.9501 0.8071 +33903TIP3 H257102 4.781 2.103 20.656 -0.6289 -0.9778 -1.5145 +33904TIP3 OH257103 2.725 4.083 22.637 -0.2262 -0.1309 -0.0380 +33904TIP3 H157104 2.736 4.178 22.637 -2.9112 0.2311 -0.2148 +33904TIP3 H257105 2.701 4.062 22.727 -1.0839 -0.4281 -0.3275 +33905TIP3 OH257106 8.977 9.594 0.844 0.0521 -0.3395 0.4289 +33905TIP3 H157107 8.970 9.581 0.938 -0.5411 -2.0352 0.1805 +33905TIP3 H257108 8.914 9.534 0.806 0.6074 -0.0280 -1.0872 +33906TIP3 OH257109 4.754 1.628 19.123 0.2177 0.2887 0.4189 +33906TIP3 H157110 4.746 1.712 19.167 -1.3124 0.7418 -0.6243 +33906TIP3 H257111 4.679 1.577 19.154 0.2211 -0.0849 -0.1641 +33907TIP3 OH257112 11.069 9.862 0.253 0.3106 0.4415 0.6041 +33907TIP3 H157113 11.009 9.814 0.197 0.1287 1.4485 -0.0748 +33907TIP3 H257114 11.033 9.851 0.342 -0.3937 0.3423 0.3103 +33908TIP3 OH257115 0.971 10.816 0.517 0.6957 0.1557 0.3040 +33908TIP3 H157116 1.059 10.799 0.549 1.3823 0.5740 -1.2846 +33908TIP3 H257117 0.981 10.825 0.422 -1.0524 0.2305 0.0920 +33909TIP3 OH257118 7.992 2.846 23.361 -0.1879 0.0810 -0.4454 +33909TIP3 H157119 7.905 2.878 23.384 0.5433 0.7694 1.5635 +33909TIP3 H257120 8.008 2.774 23.422 -0.6187 -2.3315 -2.9680 +33910TIP3 OH257121 9.909 9.102 1.359 -0.6276 -0.6207 -0.5068 +33910TIP3 H157122 9.864 9.034 1.309 0.5704 -2.1928 0.4670 +33910TIP3 H257123 9.984 9.057 1.398 -0.0802 1.1613 0.5913 +33911TIP3 OH257124 2.513 4.804 21.466 -0.1005 0.5171 0.3785 +33911TIP3 H157125 2.594 4.843 21.498 0.8423 -1.4412 0.5263 +33911TIP3 H257126 2.541 4.722 21.424 -2.1785 -1.2012 2.1474 +33912TIP3 OH257127 1.333 10.530 21.855 -0.0273 -0.1962 0.0409 +33912TIP3 H157128 1.412 10.532 21.800 0.3067 -2.5298 0.3237 +33912TIP3 H257129 1.268 10.580 21.806 0.9034 -0.3600 -1.4249 +33913TIP3 OH257130 5.640 4.490 3.543 0.3465 -0.5006 0.2772 +33913TIP3 H157131 5.702 4.435 3.495 1.5029 0.5695 0.4905 +33913TIP3 H257132 5.680 4.503 3.629 0.4082 1.1449 0.0376 +33914TIP3 OH257133 0.348 8.887 20.287 0.1171 -0.1482 0.4694 +33914TIP3 H157134 0.360 8.982 20.285 0.4666 -0.1613 1.4497 +33914TIP3 H257135 0.258 8.874 20.260 -0.3763 0.5741 1.6740 +33915TIP3 OH257136 3.612 0.709 21.490 0.8339 -0.0777 -0.7511 +33915TIP3 H157137 3.602 0.804 21.483 -1.1761 -0.1375 0.3967 +33915TIP3 H257138 3.692 0.696 21.540 1.4557 0.9767 -1.4336 +33916TIP3 OH257139 0.329 10.525 23.126 -0.2645 0.6925 0.0886 +33916TIP3 H157140 0.332 10.559 23.037 0.1851 -1.3710 -0.7395 +33916TIP3 H257141 0.244 10.480 23.132 0.2496 -0.2807 0.2503 +33917TIP3 OH257142 3.919 10.249 4.129 -0.1658 -0.0979 0.2556 +33917TIP3 H157143 3.868 10.176 4.094 -0.3284 -0.9837 2.2232 +33917TIP3 H257144 3.904 10.321 4.067 -0.7605 -1.4468 -1.2148 +33918TIP3 OH257145 2.601 9.570 21.085 0.2214 0.2914 0.5165 +33918TIP3 H157146 2.589 9.527 21.000 -1.2447 0.2407 0.7217 +33918TIP3 H257147 2.665 9.639 21.069 -0.0333 0.2781 -0.6281 +33919TIP3 OH257148 1.534 8.102 23.523 -0.3193 0.0275 -0.6326 +33919TIP3 H157149 1.518 8.196 23.524 1.0832 0.2826 -0.1456 +33919TIP3 H257150 1.448 8.063 23.540 -0.4139 1.2966 2.5210 +33920TIP3 OH257151 4.457 5.311 19.778 0.1618 -0.0487 -0.1828 +33920TIP3 H157152 4.394 5.376 19.809 0.4904 0.5073 -0.6566 +33920TIP3 H257153 4.424 5.227 19.812 0.7041 0.5516 1.9354 +33921TIP3 OH257154 5.972 10.904 21.321 -0.1839 0.4252 0.5355 +33921TIP3 H157155 5.878 10.902 21.341 -0.6487 1.7053 -1.2689 +33921TIP3 H257156 6.007 10.975 21.375 -0.6061 1.0712 -0.0187 +33922TIP3 OH257157 11.379 10.607 0.122 0.4293 0.1419 0.6112 +33922TIP3 H157158 11.399 10.536 0.060 -2.8926 -1.0877 0.7259 +33922TIP3 H257159 11.465 10.640 0.149 2.0856 -2.0265 -1.4839 +33923TIP3 OH257160 3.769 4.182 3.397 0.2930 -0.0664 -0.0537 +33923TIP3 H157161 3.813 4.104 3.364 -0.0084 -0.3563 0.2213 +33923TIP3 H257162 3.828 4.215 3.465 1.3061 0.9844 -1.3821 +33924TIP3 OH257163 7.795 8.010 20.375 0.2603 -1.1463 -0.1583 +33924TIP3 H157164 7.886 7.985 20.392 -0.0155 -2.4279 -0.4066 +33924TIP3 H257165 7.793 8.034 20.283 0.1489 -2.1818 -0.4382 +33925TIP3 OH257166 0.449 7.491 4.264 -0.0804 -0.2901 0.7488 +33925TIP3 H157167 0.407 7.528 4.342 -0.7506 1.0714 -0.2126 +33925TIP3 H257168 0.379 7.443 4.220 -0.2702 0.7044 -0.0725 +33926TIP3 OH257169 4.316 2.899 19.740 0.3013 0.2763 -0.2323 +33926TIP3 H157170 4.378 2.930 19.806 0.8445 -0.4900 -0.3601 +33926TIP3 H257171 4.297 2.808 19.766 -1.0525 0.6099 0.0025 +33927TIP3 OH257172 1.589 2.305 20.499 1.0433 0.1234 0.3859 +33927TIP3 H157173 1.654 2.324 20.567 0.4693 1.7351 0.5131 +33927TIP3 H257174 1.640 2.270 20.426 1.7848 -0.6599 1.2459 +33928TIP3 OH257175 8.490 8.741 22.830 0.3635 0.0798 0.2689 +33928TIP3 H157176 8.494 8.829 22.792 0.7322 -0.6117 -1.3616 +33928TIP3 H257177 8.454 8.686 22.760 -2.9053 -0.5724 2.2583 +33929TIP3 OH257178 6.791 6.362 1.993 -0.1721 -0.4738 0.5791 +33929TIP3 H157179 6.855 6.305 1.950 -1.8349 -3.2319 1.5397 +33929TIP3 H257180 6.789 6.332 2.084 -2.4751 -0.1551 0.6866 +33930TIP3 OH257181 8.339 1.618 1.637 -0.3964 -0.0365 0.5375 +33930TIP3 H157182 8.368 1.600 1.548 -0.5588 1.5846 0.1195 +33930TIP3 H257183 8.414 1.658 1.680 -0.2618 -0.9638 1.2059 +33931TIP3 OH257184 7.445 10.275 23.314 -0.1750 0.0262 0.8854 +33931TIP3 H157185 7.510 10.235 23.372 0.5667 0.9879 0.7238 +33931TIP3 H257186 7.444 10.219 23.236 -1.0328 -1.1584 1.7066 +33932TIP3 OH257187 10.782 1.449 20.534 -0.3573 -0.6898 -0.3508 +33932TIP3 H157188 10.688 1.461 20.549 -0.4037 -1.4445 0.0089 +33932TIP3 H257189 10.786 1.379 20.470 -0.0406 -0.4174 -0.6302 +33933TIP3 OH257190 2.431 10.887 0.091 0.2045 -0.6986 0.6825 +33933TIP3 H157191 2.460 10.880 0.001 0.9185 1.9766 0.6220 +33933TIP3 H257192 2.383 10.806 0.108 1.7550 -2.1427 -1.4296 +33934TIP3 OH257193 10.760 10.502 1.490 -0.1372 -0.2408 0.5858 +33934TIP3 H157194 10.846 10.505 1.531 0.1497 2.0672 -0.0329 +33934TIP3 H257195 10.776 10.466 1.403 0.5902 2.0016 -0.2548 +33935TIP3 OH257196 8.388 2.363 22.307 0.0831 0.3245 0.0943 +33935TIP3 H157197 8.359 2.294 22.247 -2.9722 -0.0210 1.7812 +33935TIP3 H257198 8.483 2.365 22.297 0.0892 -2.6738 -1.5660 +33936TIP3 OH257199 9.171 2.165 1.640 -0.3859 0.1163 -0.3970 +33936TIP3 H157200 9.129 2.125 1.716 0.2103 -0.3083 -0.2859 +33936TIP3 H257201 9.173 2.258 1.660 0.6776 -0.0930 0.5755 +33937TIP3 OH257202 8.360 2.688 22.218 0.2444 -0.6841 -0.3202 +33937TIP3 H157203 8.290 2.623 22.223 0.9803 -1.5430 -0.9125 +33937TIP3 H257204 8.433 2.642 22.177 1.6385 -0.2066 1.4952 +33938TIP3 OH257205 8.817 1.514 19.995 -0.5220 -0.1406 -0.5043 +33938TIP3 H157206 8.767 1.589 20.028 -0.7898 -0.9185 0.9107 +33938TIP3 H257207 8.851 1.544 19.911 -1.5590 1.1770 -0.4964 +33939TIP3 OH257208 7.823 11.693 22.650 -0.2440 0.5421 -0.1629 +33939TIP3 H157209 7.761 11.623 22.667 0.4739 -0.0633 -0.0079 +33939TIP3 H257210 7.773 11.757 22.598 -0.6777 -0.4557 -1.0033 +33940TIP3 OH257211 2.385 5.184 21.523 0.0274 0.3526 0.1655 +33940TIP3 H157212 2.404 5.210 21.433 0.5251 0.1886 0.2186 +33940TIP3 H257213 2.335 5.257 21.559 1.9297 1.5819 0.4905 +33941TIP3 OH257214 10.412 2.706 20.439 -0.2979 0.2353 0.0916 +33941TIP3 H157215 10.448 2.727 20.353 0.6532 -0.9491 0.1744 +33941TIP3 H257216 10.435 2.781 20.494 0.8791 0.0948 -0.1955 +33942TIP3 OH257217 9.894 10.149 22.582 0.0044 -0.1312 0.1075 +33942TIP3 H157218 9.813 10.199 22.576 1.4487 2.4183 0.6227 +33942TIP3 H257219 9.885 10.099 22.664 -1.4063 -0.6878 -0.3484 +33943TIP3 OH257220 4.135 3.978 3.801 -0.1555 0.0452 0.2594 +33943TIP3 H157221 4.130 4.073 3.795 -0.9116 -0.0714 -1.3975 +33943TIP3 H257222 4.136 3.948 3.710 -1.6579 -1.6177 0.7406 +33944TIP3 OH257223 6.643 10.283 22.430 0.1123 -0.3399 0.6536 +33944TIP3 H157224 6.646 10.211 22.493 0.4579 -0.0780 0.9421 +33944TIP3 H257225 6.713 10.342 22.457 -0.8039 0.6154 1.0408 +33945TIP3 OH257226 9.170 0.480 1.663 0.4116 -0.1887 -0.4975 +33945TIP3 H157227 9.160 0.555 1.720 -1.1884 -0.5057 -0.3151 +33945TIP3 H257228 9.148 0.404 1.718 0.2449 -0.6232 -1.1461 +33946TIP3 OH257229 8.231 7.376 23.044 0.0354 -0.2913 -0.0458 +33946TIP3 H157230 8.206 7.372 23.136 -1.3507 0.5329 -0.3514 +33946TIP3 H257231 8.184 7.303 23.003 -2.7695 1.7267 -0.7658 +33947TIP3 OH257232 7.029 0.401 22.419 0.7039 -0.0773 -0.3078 +33947TIP3 H157233 7.001 0.420 22.329 1.8310 0.5426 -0.5425 +33947TIP3 H257234 7.029 0.487 22.462 2.0074 -0.0895 -0.2596 +33948TIP3 OH257235 10.439 9.462 23.280 -0.2149 -0.4977 -0.1669 +33948TIP3 H157236 10.399 9.500 23.201 -0.9652 -3.4355 -1.3392 +33948TIP3 H257237 10.431 9.530 23.346 -0.9042 1.5539 -2.2246 +33949TIP3 OH257238 1.129 1.598 3.968 0.1656 0.2115 0.0378 +33949TIP3 H157239 1.220 1.575 3.989 0.5927 -1.4220 -2.9730 +33949TIP3 H257240 1.137 1.664 3.899 -1.0700 2.2925 1.7466 +33950TIP3 OH257241 3.199 10.794 23.306 -0.2681 -0.1683 -0.4925 +33950TIP3 H157242 3.275 10.746 23.339 -0.7155 -0.5193 0.0411 +33950TIP3 H257243 3.154 10.731 23.249 -0.2232 0.0009 -0.7162 +33951TIP3 OH257244 8.009 7.769 1.236 0.0713 0.2203 -0.1504 +33951TIP3 H157245 7.976 7.770 1.326 0.7478 1.0606 0.0945 +33951TIP3 H257246 8.014 7.676 1.214 0.9451 -0.0441 1.0677 +33952TIP3 OH257247 6.467 9.855 23.440 -0.5628 0.4655 0.0096 +33952TIP3 H157248 6.419 9.773 23.453 -0.4169 0.3158 -0.3866 +33952TIP3 H257249 6.418 9.920 23.490 -0.2484 -0.0180 0.9603 +33953TIP3 OH257250 0.121 4.439 20.306 -0.2841 0.2278 0.1232 +33953TIP3 H157251 0.041 4.403 20.268 -0.7162 -1.0180 2.0627 +33953TIP3 H257252 0.100 4.452 20.398 0.8478 2.7335 0.0994 +33954TIP3 OH257253 2.376 5.271 22.282 -0.1778 0.1024 -0.7899 +33954TIP3 H157254 2.336 5.357 22.299 2.8121 1.8174 -1.7459 +33954TIP3 H257255 2.466 5.280 22.314 0.3647 -2.5219 -1.3970 +33955TIP3 OH257256 1.626 3.451 3.931 0.5896 -0.3946 0.2713 +33955TIP3 H157257 1.530 3.446 3.929 0.4010 1.8855 0.4912 +33955TIP3 H257258 1.648 3.513 3.861 1.4709 2.5896 2.9113 +33956TIP3 OH257259 6.494 1.116 3.605 0.5185 -0.5780 0.6566 +33956TIP3 H157260 6.473 1.041 3.660 1.1139 -0.1827 1.4235 +33956TIP3 H257261 6.520 1.185 3.666 1.4625 -0.2244 -0.1296 +33957TIP3 OH257262 5.927 10.467 22.608 -0.2968 0.2826 0.0523 +33957TIP3 H157263 6.010 10.421 22.599 -0.8756 -0.9222 0.5951 +33957TIP3 H257264 5.879 10.416 22.674 -2.7373 -0.9711 -2.4881 +33958TIP3 OH257265 8.768 7.966 3.129 -0.0405 -0.0901 0.4710 +33958TIP3 H157266 8.741 8.044 3.177 1.4243 0.3983 0.5293 +33958TIP3 H257267 8.701 7.955 3.061 -0.9105 0.5034 1.2040 +33959TIP3 OH257268 4.420 8.846 23.483 -1.0521 -0.0293 -0.1985 +33959TIP3 H157269 4.497 8.801 23.517 -0.7493 1.1147 0.6836 +33959TIP3 H257270 4.426 8.836 23.388 1.4275 1.9362 -0.3421 +33960TIP3 OH257271 9.295 3.704 0.050 -0.1975 -0.3049 0.5028 +33960TIP3 H157272 9.257 3.619 0.071 3.4518 -2.2737 -0.0940 +33960TIP3 H257273 9.311 3.701 -0.044 -0.4519 1.3114 0.3691 +33961TIP3 OH257274 0.928 9.623 3.125 -0.1798 0.1144 -0.0360 +33961TIP3 H157275 0.949 9.657 3.212 -1.3449 2.1192 -0.4780 +33961TIP3 H257276 0.995 9.662 3.068 0.4982 -1.0850 -0.1024 +33962TIP3 OH257277 4.956 9.316 22.140 0.4478 -0.3596 -0.2021 +33962TIP3 H157278 4.932 9.399 22.182 3.2356 0.4983 -0.0875 +33962TIP3 H257279 4.893 9.253 22.174 -3.0358 1.9476 -1.7480 +33963TIP3 OH257280 5.200 10.632 20.289 -0.4725 -0.9661 -0.0934 +33963TIP3 H157281 5.291 10.656 20.307 -0.8597 0.4472 0.1176 +33963TIP3 H257282 5.205 10.544 20.252 1.0858 -0.4375 -1.2280 +33964TIP3 OH257283 1.804 8.463 21.500 -0.7837 -0.1193 -0.1525 +33964TIP3 H157284 1.800 8.403 21.425 0.0222 0.2057 -0.4697 +33964TIP3 H257285 1.859 8.418 21.564 1.1498 0.8738 -1.0008 +33965TIP3 OH257286 9.502 1.361 1.538 -0.0348 0.2838 0.2428 +33965TIP3 H157287 9.523 1.401 1.622 1.6139 0.4070 -0.1827 +33965TIP3 H257288 9.584 1.368 1.488 -0.5572 -1.0636 -0.8519 +33966TIP3 OH257289 1.031 4.111 18.848 0.6940 -0.0489 -0.1377 +33966TIP3 H157290 1.097 4.092 18.781 -0.1741 1.7056 -1.5696 +33966TIP3 H257291 1.047 4.202 18.873 -1.2205 0.4612 -0.6124 +33967TIP3 OH257292 8.231 0.967 22.811 -0.0066 -0.0507 -0.0938 +33967TIP3 H157293 8.154 0.911 22.805 -1.7893 2.1986 0.4435 +33967TIP3 H257294 8.225 1.006 22.898 1.7641 0.2205 -0.0527 +33968TIP3 OH257295 3.129 8.110 3.897 0.0671 -0.1090 -0.4244 +33968TIP3 H157296 3.152 8.113 3.804 1.0234 1.0867 -0.1741 +33968TIP3 H257297 3.198 8.161 3.940 -1.3312 0.8859 0.7322 +33969TIP3 OH257298 10.401 2.931 21.171 0.1727 0.1999 0.0604 +33969TIP3 H157299 10.378 2.901 21.083 -2.0862 1.2465 0.2311 +33969TIP3 H257300 10.342 2.882 21.229 -1.2493 2.3969 0.5999 +33970TIP3 OH257301 8.251 11.454 2.172 -0.0361 -0.3412 -0.3688 +33970TIP3 H157302 8.256 11.513 2.247 1.2677 -0.6717 -0.1732 +33970TIP3 H257303 8.160 11.427 2.169 -0.5908 1.3954 -0.2561 +33971TIP3 OH257304 7.525 7.694 3.307 -0.3776 0.0081 -0.1615 +33971TIP3 H157305 7.590 7.755 3.272 -0.8284 -0.1292 -1.2793 +33971TIP3 H257306 7.573 7.640 3.370 -0.0189 1.6734 1.0682 +33972TIP3 OH257307 4.198 3.131 3.216 0.0109 0.4173 0.0171 +33972TIP3 H157308 4.144 3.059 3.249 1.3039 -0.0367 1.2496 +33972TIP3 H257309 4.189 3.200 3.281 1.7106 -0.0727 0.8555 +33973TIP3 OH257310 10.903 4.948 0.940 0.5021 0.6013 0.3810 +33973TIP3 H157311 10.839 4.877 0.931 0.7476 0.2836 1.1421 +33973TIP3 H257312 10.852 5.021 0.976 0.5742 0.3249 1.0591 +33974TIP3 OH257313 7.534 4.083 23.002 0.2717 -0.4220 -0.0813 +33974TIP3 H157314 7.524 4.000 22.956 -1.8399 -1.1633 1.5343 +33974TIP3 H257315 7.496 4.148 22.942 -0.0529 -0.9643 -0.4713 +33975TIP3 OH257316 10.789 5.161 23.035 0.3369 -0.3159 0.4040 +33975TIP3 H157317 10.845 5.164 23.113 -0.1763 -0.2318 0.7715 +33975TIP3 H257318 10.771 5.067 23.022 0.5655 -0.3439 0.2795 +33976TIP3 OH257319 11.641 4.636 2.513 0.3275 0.0290 -0.2587 +33976TIP3 H157320 11.668 4.691 2.588 -0.4149 -0.4020 0.3364 +33976TIP3 H257321 11.654 4.693 2.437 0.4359 0.7193 0.2553 +33977TIP3 OH257322 2.867 6.383 0.093 0.0764 -0.1368 0.8496 +33977TIP3 H157323 2.800 6.327 0.132 0.5251 -0.2773 1.4324 +33977TIP3 H257324 2.948 6.356 0.134 0.4521 0.2524 0.3837 +33978TIP3 OH257325 2.639 3.324 18.854 0.2247 -0.2598 0.5196 +33978TIP3 H157326 2.652 3.407 18.807 0.9145 -0.8760 -0.4041 +33978TIP3 H257327 2.599 3.266 18.789 0.2905 -0.8320 0.9860 +33979TIP3 OH257328 3.385 7.117 4.566 0.2574 -0.0787 0.3719 +33979TIP3 H157329 3.374 7.111 4.471 0.7739 0.5831 0.2648 +33979TIP3 H257330 3.466 7.167 4.578 -0.4166 0.8654 1.1689 +33980TIP3 OH257331 7.679 6.804 2.669 0.0223 -0.6728 -0.5655 +33980TIP3 H157332 7.767 6.772 2.687 -0.3919 -1.6882 -0.2679 +33980TIP3 H257333 7.624 6.762 2.735 -0.5534 0.7047 -0.1328 +33981TIP3 OH257334 10.442 10.746 22.424 0.0437 -0.9594 0.2435 +33981TIP3 H157335 10.480 10.804 22.359 0.7891 -0.2044 1.3147 +33981TIP3 H257336 10.391 10.803 22.482 -0.6772 -1.6221 0.2936 +33982TIP3 OH257337 8.242 6.186 20.711 -0.8279 0.5495 0.6469 +33982TIP3 H157338 8.197 6.101 20.713 -0.3906 0.2000 -1.9311 +33982TIP3 H257339 8.247 6.209 20.619 1.6194 2.0385 1.0631 +33983TIP3 OH257340 2.341 7.597 21.906 -0.4287 -0.6606 0.4352 +33983TIP3 H157341 2.408 7.650 21.862 -1.4431 0.5967 0.3288 +33983TIP3 H257342 2.358 7.610 22.000 -0.2284 -0.7332 0.4075 +33984TIP3 OH257343 7.069 0.062 21.134 -0.2370 0.7571 -0.3327 +33984TIP3 H157344 6.981 0.026 21.118 -0.0550 0.2736 -0.2583 +33984TIP3 H257345 7.108 0.068 21.047 0.6473 -1.6014 -0.1630 +33985TIP3 OH257346 0.043 2.513 2.313 0.1500 0.1172 0.2238 +33985TIP3 H157347 -0.011 2.461 2.372 1.0807 -2.8322 -1.2941 +33985TIP3 H257348 0.133 2.483 2.330 0.6758 0.8743 -1.0823 +33986TIP3 OH257349 4.548 10.604 20.540 0.8862 -0.2598 -0.2558 +33986TIP3 H157350 4.630 10.651 20.553 0.2194 0.6533 0.8277 +33986TIP3 H257351 4.509 10.599 20.627 0.0526 -1.1817 -0.6608 +33987TIP3 OH257352 0.673 5.227 0.129 0.7214 -0.3621 -0.0535 +33987TIP3 H157353 0.725 5.218 0.208 -0.2456 -1.9084 0.4555 +33987TIP3 H257354 0.614 5.151 0.130 -1.4353 1.1976 -0.6749 +33988TIP3 OH257355 4.488 4.030 22.843 -0.2713 -0.1127 -0.0214 +33988TIP3 H157356 4.536 4.022 22.925 0.3261 -0.2822 -0.3834 +33988TIP3 H257357 4.553 4.059 22.779 -0.5090 -0.9118 -0.6474 +33989TIP3 OH257358 3.513 7.397 1.191 0.3789 -0.0771 -0.5660 +33989TIP3 H157359 3.552 7.376 1.106 -0.3261 -1.0944 -0.6611 +33989TIP3 H257360 3.583 7.441 1.240 0.9902 -0.0574 -1.4383 +33990TIP3 OH257361 9.359 1.601 1.079 -0.2892 -0.2164 -0.3867 +33990TIP3 H157362 9.411 1.681 1.069 1.0446 -1.1752 -1.3341 +33990TIP3 H257363 9.317 1.589 0.994 2.3343 -2.3822 -1.5319 +33991TIP3 OH257364 5.874 6.754 21.785 0.1156 0.2244 0.2221 +33991TIP3 H157365 5.881 6.825 21.849 -0.8390 -0.3012 0.9456 +33991TIP3 H257366 5.956 6.756 21.736 0.8548 0.6633 1.4510 +33992TIP3 OH257367 8.229 8.266 21.995 0.0284 0.7704 0.2359 +33992TIP3 H157368 8.290 8.218 22.050 0.1410 -1.3790 -1.6260 +33992TIP3 H257369 8.283 8.299 21.923 -0.5692 1.1969 -0.0255 +33993TIP3 OH257370 2.629 2.301 20.540 0.1522 0.0468 -0.0772 +33993TIP3 H157371 2.606 2.223 20.490 -1.7634 0.5573 -0.0831 +33993TIP3 H257372 2.547 2.350 20.548 0.8959 1.1425 1.5390 +33994TIP3 OH257373 6.276 9.304 20.602 -0.5062 -0.0313 -0.2730 +33994TIP3 H157374 6.233 9.252 20.534 -2.6219 0.3219 0.7212 +33994TIP3 H257375 6.278 9.247 20.679 -2.8474 1.2517 0.8304 +33995TIP3 OH257376 1.213 7.082 0.043 -0.0611 0.8979 -0.2560 +33995TIP3 H157377 1.123 7.109 0.022 0.1524 1.0775 -0.9641 +33995TIP3 H257378 1.219 6.992 0.012 0.3329 1.2462 -1.2187 +33996TIP3 OH257379 8.110 4.242 1.955 -0.2142 0.4116 0.1212 +33996TIP3 H157380 8.101 4.181 2.029 0.2246 0.2580 0.0521 +33996TIP3 H257381 8.100 4.187 1.877 0.9320 0.2926 0.0481 +33997TIP3 OH257382 9.709 0.714 3.191 -0.0601 0.4628 0.0269 +33997TIP3 H157383 9.652 0.791 3.189 -0.5918 0.0650 -0.5657 +33997TIP3 H257384 9.714 0.690 3.284 0.5252 1.5036 0.2732 +33998TIP3 OH257385 2.120 2.642 22.347 0.3793 0.2020 0.1206 +33998TIP3 H157386 2.069 2.722 22.362 1.1998 0.8222 -0.3658 +33998TIP3 H257387 2.055 2.579 22.316 -0.0614 1.0770 -0.8202 +33999TIP3 OH257388 4.302 4.778 22.977 0.1555 -0.7024 -0.4817 +33999TIP3 H157389 4.395 4.762 22.960 0.7104 0.2077 1.3849 +33999TIP3 H257390 4.299 4.866 23.013 -1.4424 -0.7349 -0.4628 +34000TIP3 OH257391 4.173 4.192 19.668 0.2887 -0.2850 0.1949 +34000TIP3 H157392 4.232 4.262 19.692 2.1399 -0.7782 -2.4870 +34000TIP3 H257393 4.226 4.132 19.615 -1.3487 -3.4110 1.7524 +34001TIP3 OH257394 7.469 3.504 22.650 -0.2193 -0.0216 0.0319 +34001TIP3 H157395 7.415 3.547 22.583 -0.7824 -0.0022 0.4922 +34001TIP3 H257396 7.534 3.455 22.599 -0.9396 -0.4017 -0.5607 +34002TIP3 OH257397 1.447 7.928 0.296 -0.5605 0.1054 -0.1639 +34002TIP3 H157398 1.508 8.000 0.315 0.5761 -0.5096 -1.3491 +34002TIP3 H257399 1.461 7.865 0.366 -0.5900 0.4277 0.1354 +34003TIP3 OH257400 9.623 11.190 20.233 0.5218 -0.0815 -0.0476 +34003TIP3 H157401 9.643 11.148 20.317 0.3389 -1.0207 -0.4661 +34003TIP3 H257402 9.700 11.174 20.179 0.6685 0.5856 -0.0475 +34004TIP3 OH257403 5.616 0.329 3.891 0.6360 -0.7989 -0.1717 +34004TIP3 H157404 5.694 0.282 3.921 0.5552 -0.9013 -0.1185 +34004TIP3 H257405 5.545 0.266 3.904 -0.0697 0.4721 3.2182 +34005TIP3 OH257406 1.316 10.946 22.924 -0.3824 -0.1201 0.1625 +34005TIP3 H157407 1.363 10.883 22.870 -0.0541 -1.3453 1.8001 +34005TIP3 H257408 1.356 10.937 23.011 0.2511 2.9496 0.3059 +34006TIP3 OH257409 11.344 9.781 0.273 0.4263 -0.0249 0.5876 +34006TIP3 H157410 11.367 9.842 0.204 0.0117 -0.7858 -0.2400 +34006TIP3 H257411 11.250 9.767 0.263 0.8783 -2.6844 -0.8624 +34007TIP3 OH257412 5.731 3.488 2.121 0.1260 -0.2671 -0.6601 +34007TIP3 H157413 5.678 3.526 2.052 -0.3242 1.4739 0.5889 +34007TIP3 H257414 5.673 3.426 2.165 -0.3801 0.4225 -0.3348 +34008TIP3 OH257415 8.050 0.185 21.966 -0.0107 0.7356 0.4625 +34008TIP3 H157416 8.036 0.239 22.044 -0.2340 0.0638 0.8946 +34008TIP3 H257417 8.037 0.095 21.996 -1.8870 0.5550 -0.7144 +34009TIP3 OH257418 1.742 10.703 1.304 0.1273 -0.2592 -0.4648 +34009TIP3 H157419 1.664 10.758 1.305 -0.1759 -0.6622 1.1171 +34009TIP3 H257420 1.729 10.641 1.376 1.0519 -1.5619 -1.3616 +34010TIP3 OH257421 8.896 11.660 3.681 -0.7504 0.3967 -0.0689 +34010TIP3 H157422 8.936 11.740 3.715 0.4673 -0.2147 -0.0168 +34010TIP3 H257423 8.898 11.598 3.755 0.1095 -0.2975 -0.6520 +34011TIP3 OH257424 0.158 10.985 22.484 -0.2038 -0.7404 -0.6603 +34011TIP3 H157425 0.125 11.053 22.425 -1.7532 -0.2938 0.6615 +34011TIP3 H257426 0.253 10.984 22.468 -0.1907 1.3700 -1.0710 +34012TIP3 OH257427 5.505 11.580 0.116 0.4161 -0.0810 -0.6212 +34012TIP3 H157428 5.593 11.588 0.154 0.3453 -1.0473 -0.2075 +34012TIP3 H257429 5.460 11.519 0.175 -0.7146 0.8265 -0.5156 +34013TIP3 OH257430 3.218 4.263 1.366 0.1347 0.0591 -0.5555 +34013TIP3 H157431 3.267 4.198 1.315 -0.3351 -0.4686 -0.3357 +34013TIP3 H257432 3.173 4.316 1.301 1.2977 0.8087 -0.7877 +34014TIP3 OH257433 10.678 4.398 21.542 -0.0138 -0.4076 -0.2127 +34014TIP3 H157434 10.600 4.406 21.488 -0.0856 -0.3165 -0.0976 +34014TIP3 H257435 10.714 4.312 21.521 -0.5447 -0.7530 0.2539 +34015TIP3 OH257436 3.826 0.452 0.797 0.1195 0.2965 0.4149 +34015TIP3 H157437 3.761 0.511 0.760 -0.7510 -0.8011 0.1442 +34015TIP3 H257438 3.796 0.436 0.887 -0.8500 -1.3815 -0.1693 +34016TIP3 OH257439 6.318 3.257 23.403 0.2218 0.3690 -0.2455 +34016TIP3 H157440 6.271 3.186 23.360 0.1531 -0.3339 0.9633 +34016TIP3 H257441 6.290 3.253 23.494 0.2082 1.9575 -0.1436 +34017TIP3 OH257442 3.916 1.480 22.312 0.1754 -0.4118 -0.0821 +34017TIP3 H157443 3.921 1.391 22.347 -1.7440 -0.1618 0.9853 +34017TIP3 H257444 3.844 1.477 22.249 0.4922 0.2558 -0.4863 +34018TIP3 OH257445 7.448 6.353 21.158 0.1215 0.4164 0.2419 +34018TIP3 H157446 7.388 6.405 21.210 0.7016 1.4301 -0.0755 +34018TIP3 H257447 7.406 6.267 21.150 -0.8801 0.8560 0.7095 +34019TIP3 OH257448 0.897 9.626 0.077 -0.1877 -0.1577 -0.1325 +34019TIP3 H157449 0.922 9.595 -0.010 -2.8806 1.7827 -1.7387 +34019TIP3 H257450 0.841 9.556 0.112 -2.5402 0.7585 -1.8310 +34020TIP3 OH257451 8.641 8.252 3.943 -0.5224 -0.4209 0.0117 +34020TIP3 H157452 8.648 8.295 4.028 0.4067 0.8115 -0.6670 +34020TIP3 H257453 8.669 8.162 3.960 1.5043 0.2663 0.6805 +34021TIP3 OH257454 7.507 10.995 1.487 0.1188 0.5447 -0.1728 +34021TIP3 H157455 7.479 11.028 1.573 -0.1969 -0.8913 0.3150 +34021TIP3 H257456 7.513 10.900 1.500 -0.1482 0.2867 -1.8122 +34022TIP3 OH257457 8.181 10.930 0.118 -0.5089 0.4228 0.1147 +34022TIP3 H157458 8.098 10.884 0.101 -0.6024 0.4768 0.4205 +34022TIP3 H257459 8.159 11.023 0.107 -0.2305 0.3821 -0.8767 +34023TIP3 OH257460 9.186 5.004 3.574 0.3153 -0.2903 0.2454 +34023TIP3 H157461 9.262 4.960 3.613 -1.1879 -2.4926 0.8647 +34023TIP3 H257462 9.112 4.975 3.627 -1.2111 0.4085 -1.4032 +34024TIP3 OH257463 6.201 0.481 22.709 0.1339 -0.2144 0.3581 +34024TIP3 H157464 6.128 0.480 22.648 1.2054 -0.8559 -0.9605 +34024TIP3 H257465 6.189 0.562 22.759 -0.7004 0.4128 -0.7946 +34025TIP3 OH257466 5.361 4.894 19.905 -0.3446 0.1988 -0.4578 +34025TIP3 H157467 5.299 4.881 19.977 0.8005 2.4844 1.0718 +34025TIP3 H257468 5.313 4.949 19.843 -0.5489 0.2019 -0.2992 +34026TIP3 OH257469 2.303 5.127 19.678 -0.5109 0.5340 0.2675 +34026TIP3 H157470 2.223 5.090 19.715 0.3998 -0.0975 1.6593 +34026TIP3 H257471 2.361 5.139 19.752 0.8119 0.6970 -0.7607 +34027TIP3 OH257472 11.072 7.520 1.931 -0.5938 -0.0615 0.4299 +34027TIP3 H157473 11.022 7.591 1.889 1.3045 1.0794 -0.0227 +34027TIP3 H257474 11.117 7.563 2.003 0.5107 -0.8340 0.2110 +34028TIP3 OH257475 11.543 1.513 22.391 0.4466 -0.4716 -0.1247 +34028TIP3 H157476 11.493 1.565 22.329 0.6060 0.1947 0.2924 +34028TIP3 H257477 11.579 1.441 22.339 1.0179 0.3681 -0.9095 +34029TIP3 OH257478 9.930 0.396 2.823 -0.0167 0.7203 0.1167 +34029TIP3 H157479 9.939 0.470 2.763 0.2062 -0.3620 -1.2210 +34029TIP3 H257480 9.865 0.425 2.887 0.7324 2.4020 0.1611 +34030TIP3 OH257481 3.862 3.602 0.824 -0.1091 0.2275 -0.3126 +34030TIP3 H157482 3.874 3.685 0.869 -0.3434 0.1771 -0.1564 +34030TIP3 H257483 3.950 3.578 0.793 0.0091 0.3809 -0.0928 +34031TIP3 OH257484 0.623 5.523 23.326 -0.1550 0.1736 -0.0915 +34031TIP3 H157485 0.633 5.445 23.379 -0.4595 0.0317 -0.2399 +34031TIP3 H257486 0.689 5.514 23.257 0.3422 0.4308 0.3398 +34032TIP3 OH257487 4.507 6.263 23.345 0.0519 0.7077 0.1036 +34032TIP3 H157488 4.510 6.190 23.407 1.3502 -0.3350 -1.1032 +34032TIP3 H257489 4.414 6.279 23.330 -0.3171 -1.9925 -1.0209 +34033TIP3 OH257490 3.636 3.080 22.113 -0.0407 0.0166 0.1676 +34033TIP3 H157491 3.577 3.145 22.075 0.1435 -0.1589 -0.4222 +34033TIP3 H257492 3.578 3.011 22.144 -0.1845 0.1072 0.1017 +34034TIP3 OH257493 3.715 0.048 21.054 0.4580 -0.7582 -0.3072 +34034TIP3 H157494 3.685 0.138 21.044 1.7108 -0.2725 0.0462 +34034TIP3 H257495 3.635 -0.004 21.065 -0.2110 0.5786 1.5667 +34035TIP3 OH257496 3.943 1.060 21.460 0.6833 0.2769 0.6021 +34035TIP3 H157497 3.916 0.983 21.410 1.7145 0.8542 -0.9016 +34035TIP3 H257498 3.861 1.106 21.478 -0.3473 -2.3848 3.8660 +34036TIP3 OH257499 8.390 1.003 0.740 -0.4877 -0.6789 0.2795 +34036TIP3 H157500 8.347 1.085 0.766 -0.0227 -0.6420 0.9596 +34036TIP3 H257501 8.350 0.937 0.796 0.2845 -0.6553 0.8758 +34037TIP3 OH257502 1.184 0.516 19.921 0.2516 0.0900 -0.3161 +34037TIP3 H157503 1.180 0.422 19.940 -0.2687 0.4513 1.5133 +34037TIP3 H257504 1.200 0.557 20.006 -0.3055 1.7062 -0.9586 +34038TIP3 OH257505 11.586 8.103 2.345 0.1583 0.2337 -0.4195 +34038TIP3 H157506 11.680 8.088 2.332 0.4902 1.4349 0.3473 +34038TIP3 H257507 11.575 8.197 2.333 -0.6187 0.3985 1.2482 +34039TIP3 OH257508 3.087 11.355 1.250 0.3824 0.8259 -0.0444 +34039TIP3 H157509 3.076 11.260 1.260 -4.4649 1.0710 -0.5103 +34039TIP3 H257510 3.104 11.387 1.338 -0.3938 -0.3344 0.5550 +34040TIP3 OH257511 7.910 4.970 20.982 0.1187 0.2821 0.4992 +34040TIP3 H157512 7.980 4.908 21.002 0.3923 0.7830 1.1323 +34040TIP3 H257513 7.939 5.052 21.022 0.3232 1.1478 -1.3200 +34041TIP3 OH257514 10.668 10.123 19.613 -0.2444 0.0092 -0.3556 +34041TIP3 H157515 10.602 10.191 19.629 -1.0961 -0.7999 -0.3008 +34041TIP3 H257516 10.690 10.090 19.701 0.0665 0.1193 -0.3894 +34042TIP3 OH257517 11.303 6.521 2.550 -0.3554 -0.2021 0.3120 +34042TIP3 H157518 11.254 6.450 2.593 1.3790 -0.9016 1.2317 +34042TIP3 H257519 11.362 6.477 2.489 1.1776 0.3472 1.3260 +34043TIP3 OH257520 7.153 10.586 21.517 0.2574 0.2940 0.4718 +34043TIP3 H157521 7.087 10.603 21.449 0.0233 1.4482 0.9584 +34043TIP3 H257522 7.236 10.610 21.476 0.0592 1.5311 0.7420 +34044TIP3 OH257523 1.410 3.457 20.417 -0.1414 -0.2285 0.4111 +34044TIP3 H157524 1.321 3.426 20.438 -0.3922 0.9112 1.1245 +34044TIP3 H257525 1.408 3.550 20.438 0.6709 0.2333 -1.3987 +34045TIP3 OH257526 1.849 0.194 21.157 0.0537 0.8524 0.3452 +34045TIP3 H157527 1.814 0.112 21.190 -0.3204 0.5599 -0.7632 +34045TIP3 H257528 1.914 0.220 21.223 -0.0765 -0.1387 0.8815 +34046TIP3 OH257529 11.126 3.617 0.094 -0.3361 0.3054 0.2614 +34046TIP3 H157530 11.201 3.636 0.037 -0.3794 -0.4847 -0.0751 +34046TIP3 H257531 11.062 3.577 0.035 -0.1596 -1.0634 0.9740 +34047TIP3 OH257532 5.181 6.485 20.086 -0.5453 -0.1753 -0.6790 +34047TIP3 H157533 5.087 6.500 20.094 -0.8606 -1.6105 -1.4619 +34047TIP3 H257534 5.217 6.571 20.065 -1.5825 0.5359 0.3613 +34048TIP3 OH257535 8.664 11.373 2.747 -0.5765 0.0184 0.5311 +34048TIP3 H157536 8.738 11.319 2.776 -1.4766 -2.0773 -0.8666 +34048TIP3 H257537 8.597 11.360 2.814 -0.6171 -0.2417 0.4428 +34049TIP3 OH257538 0.218 6.188 1.233 -0.2444 0.5967 0.1242 +34049TIP3 H157539 0.227 6.115 1.295 -0.9189 2.2504 2.2615 +34049TIP3 H257540 0.309 6.215 1.216 -0.0925 1.1008 1.6337 +34050TIP3 OH257541 1.109 6.536 22.989 -0.1744 0.1318 0.0690 +34050TIP3 H157542 1.129 6.630 22.993 0.0790 0.1197 -0.7424 +34050TIP3 H257543 1.193 6.493 23.000 -0.2985 -0.0107 0.4944 +34051TIP3 OH257544 0.572 1.307 20.141 0.0011 -0.1335 -0.1033 +34051TIP3 H157545 0.483 1.277 20.160 0.6581 -2.0823 0.1406 +34051TIP3 H257546 0.585 1.288 20.048 0.3156 -0.2957 -0.0297 +34052TIP3 OH257547 0.566 4.637 20.363 0.6771 -0.4307 0.1784 +34052TIP3 H157548 0.592 4.727 20.344 0.6279 -0.2368 0.9958 +34052TIP3 H257549 0.492 4.621 20.304 0.9125 -0.0633 -0.2273 +34053TIP3 OH257550 6.391 1.816 19.211 -0.1208 0.3514 0.0334 +34053TIP3 H157551 6.404 1.787 19.121 1.3762 0.9021 0.0325 +34053TIP3 H257552 6.317 1.876 19.207 -0.7358 -0.4269 -0.6399 +34054TIP3 OH257553 8.276 9.101 21.965 0.7057 -0.0249 0.2362 +34054TIP3 H157554 8.195 9.151 21.954 -0.5143 -1.6277 1.4689 +34054TIP3 H257555 8.341 9.149 21.913 -1.1132 1.0812 -1.1220 +34055TIP3 OH257556 -0.029 6.691 23.445 0.7918 0.4211 0.0358 +34055TIP3 H157557 0.043 6.750 23.424 1.0501 0.0922 -0.0121 +34055TIP3 H257558 0.013 6.611 23.476 0.5335 -0.4529 -1.7175 +34056TIP3 OH257559 6.767 10.699 22.313 -0.1100 -0.4904 0.6315 +34056TIP3 H157560 6.811 10.626 22.270 1.9207 2.3817 -2.6777 +34056TIP3 H257561 6.692 10.719 22.257 -0.4889 0.1305 1.3311 +34057TIP3 OH257562 10.761 4.673 19.653 0.0929 -0.7857 -0.0883 +34057TIP3 H157563 10.797 4.618 19.583 -0.4798 -1.4189 0.0989 +34057TIP3 H257564 10.833 4.681 19.716 1.1384 1.0735 -1.4390 +34058TIP3 OH257565 6.615 8.444 21.734 0.0559 -0.1477 -0.2691 +34058TIP3 H157566 6.602 8.476 21.823 0.6409 0.4675 -0.4001 +34058TIP3 H257567 6.537 8.392 21.716 -0.1818 -0.0818 0.5110 +34059TIP3 OH257568 5.633 10.882 0.587 -0.2848 -0.0939 0.7172 +34059TIP3 H157569 5.598 10.794 0.600 -0.2315 -0.0323 1.2739 +34059TIP3 H257570 5.698 10.892 0.656 -1.3461 0.9510 1.5950 +34060TIP3 OH257571 11.606 8.635 0.041 -0.5659 0.3076 0.4307 +34060TIP3 H157572 11.617 8.673 0.129 0.7835 1.4242 -0.1931 +34060TIP3 H257573 11.583 8.710 -0.014 0.1847 -0.1142 -0.4681 +34061TIP3 OH257574 7.425 8.783 2.827 -0.4323 -0.1415 0.4981 +34061TIP3 H157575 7.447 8.874 2.808 -2.0145 -0.0459 -1.1791 +34061TIP3 H257576 7.465 8.733 2.757 -1.6618 -0.4307 -0.0269 +34062TIP3 OH257577 2.029 10.274 1.582 -0.4883 0.0002 -0.3913 +34062TIP3 H157578 2.006 10.284 1.489 -2.7660 -0.6995 0.0399 +34062TIP3 H257579 1.974 10.201 1.612 0.1639 0.2600 1.5369 +34063TIP3 OH257580 8.383 9.350 21.556 -0.6348 -0.2318 -0.8117 +34063TIP3 H157581 8.383 9.360 21.460 -0.7946 2.5894 -0.5930 +34063TIP3 H257582 8.464 9.304 21.575 0.2147 0.5894 -2.2264 +34064TIP3 OH257583 6.130 7.760 1.486 0.2964 0.0990 0.7778 +34064TIP3 H157584 6.072 7.697 1.528 0.9480 -0.1537 1.3165 +34064TIP3 H257585 6.080 7.842 1.486 -0.2601 -0.2323 0.7574 +34065TIP3 OH257586 7.403 4.533 22.696 0.0165 0.2132 0.8202 +34065TIP3 H157587 7.472 4.578 22.648 0.5265 1.9225 2.9591 +34065TIP3 H257588 7.444 4.453 22.728 0.7518 0.7373 1.2374 +34066TIP3 OH257589 6.485 1.781 19.782 0.1533 0.1160 0.7569 +34066TIP3 H157590 6.504 1.869 19.815 -3.0279 1.4583 -0.5461 +34066TIP3 H257591 6.543 1.770 19.707 2.4483 -0.0796 2.4609 +34067TIP3 OH257592 2.989 4.270 0.249 0.0590 0.0609 0.0750 +34067TIP3 H157593 2.945 4.353 0.230 0.3322 0.0206 -0.7746 +34067TIP3 H257594 3.038 4.250 0.169 -0.0228 -0.9352 0.2632 +34068TIP3 OH257595 1.473 11.043 22.360 -0.3445 0.1813 -0.5317 +34068TIP3 H157596 1.565 11.037 22.333 0.1559 1.7381 0.6935 +34068TIP3 H257597 1.436 10.958 22.337 1.0025 0.0572 -2.4684 +34069TIP3 OH257598 8.881 7.155 3.408 -0.8603 -0.1488 0.0811 +34069TIP3 H157599 8.843 7.077 3.449 -0.8381 0.0801 0.5419 +34069TIP3 H257600 8.844 7.228 3.458 1.0560 0.0443 1.3052 +34070TIP3 OH257601 8.819 11.022 3.375 -0.2695 0.0634 -0.5188 +34070TIP3 H157602 8.885 11.069 3.425 0.8055 0.1826 -1.9999 +34070TIP3 H257603 8.750 11.086 3.360 -0.0258 0.3860 -0.2776 +34071TIP3 OH257604 0.339 0.724 21.046 0.2323 -0.1220 0.1532 +34071TIP3 H157605 0.345 0.686 21.133 -0.9505 0.7620 0.6426 +34071TIP3 H257606 0.398 0.799 21.048 -2.7562 2.4031 1.6184 +34072TIP3 OH257607 5.370 1.565 19.941 -0.5527 -0.2615 0.1873 +34072TIP3 H157608 5.324 1.597 19.863 0.7112 -1.1109 -0.9674 +34072TIP3 H257609 5.404 1.479 19.915 0.2314 -0.3930 1.5455 +34073TIP3 OH257610 1.097 4.513 19.920 -0.4968 0.6133 0.1611 +34073TIP3 H157611 1.025 4.473 19.872 0.0452 -1.0526 0.6443 +34073TIP3 H257612 1.071 4.505 20.012 0.4095 -0.3192 0.3633 +34074TIP3 OH257613 6.629 8.269 22.092 -0.3177 -1.1047 -0.2658 +34074TIP3 H157614 6.717 8.231 22.090 -0.2570 -0.9489 -0.6678 +34074TIP3 H257615 6.643 8.362 22.075 -0.7617 -1.4564 -3.0595 +34075TIP3 OH257616 5.378 7.089 1.333 -0.7039 0.6481 0.4072 +34075TIP3 H157617 5.369 7.141 1.414 -3.0661 0.9170 0.0482 +34075TIP3 H257618 5.349 7.001 1.358 0.2847 0.2713 0.2588 +34076TIP3 OH257619 4.860 5.533 1.404 0.1049 0.0150 0.2565 +34076TIP3 H157620 4.824 5.580 1.478 1.0189 -0.0183 0.7429 +34076TIP3 H257621 4.814 5.568 1.328 -1.5184 -0.6232 0.9116 +34077TIP3 OH257622 0.209 5.342 22.182 -0.4624 0.0662 -0.0407 +34077TIP3 H157623 0.222 5.319 22.274 -0.8935 -1.8191 -0.4194 +34077TIP3 H257624 0.120 5.377 22.179 -0.1486 0.9446 0.3756 +34078TIP3 OH257625 10.821 1.720 20.472 0.1573 -0.0572 0.0111 +34078TIP3 H157626 10.824 1.781 20.546 1.2067 0.8274 -0.7316 +34078TIP3 H257627 10.828 1.634 20.512 2.0600 0.4587 0.8815 +34079TIP3 OH257628 5.792 4.764 21.290 0.0114 -0.1083 -0.5765 +34079TIP3 H157629 5.755 4.851 21.275 -1.3964 -0.2828 1.3625 +34079TIP3 H257630 5.733 4.705 21.243 1.0281 -0.0429 -1.9807 +34080TIP3 OH257631 0.648 5.227 1.456 0.2671 0.0014 -0.3205 +34080TIP3 H157632 0.729 5.239 1.407 0.7102 0.7868 0.5760 +34080TIP3 H257633 0.667 5.260 1.544 -0.9105 -0.1397 0.0138 +34081TIP3 OH257634 9.541 7.618 1.099 -0.5627 -0.1400 -0.2282 +34081TIP3 H157635 9.546 7.713 1.089 -1.3294 -0.1687 -1.1337 +34081TIP3 H257636 9.626 7.592 1.134 -0.3382 0.8763 0.0042 +34082TIP3 OH257637 5.536 1.241 22.621 0.0726 0.6990 0.3939 +34082TIP3 H157638 5.505 1.220 22.533 -1.1473 -1.0818 1.1849 +34082TIP3 H257639 5.630 1.255 22.610 -0.2813 1.9815 -1.3996 +34083TIP3 OH257640 9.758 2.039 0.156 0.3215 -0.3886 -0.4547 +34083TIP3 H157641 9.817 2.020 0.083 3.3588 -0.1837 1.7333 +34083TIP3 H257642 9.743 2.134 0.152 -0.9011 -0.6149 -1.7023 +34084TIP3 OH257643 10.836 2.146 0.494 -0.2013 0.6657 0.4141 +34084TIP3 H157644 10.915 2.172 0.541 0.1018 0.3737 0.0766 +34084TIP3 H257645 10.784 2.226 0.490 0.5329 1.1354 -0.2491 +34085TIP3 OH257646 10.014 8.130 1.694 0.1304 0.1592 0.1027 +34085TIP3 H157647 10.029 8.056 1.636 -0.2321 -0.8341 1.2238 +34085TIP3 H257648 10.102 8.164 1.713 0.2212 0.9129 -1.4847 +34086TIP3 OH257649 0.546 4.836 2.361 0.5463 -0.1173 0.3179 +34086TIP3 H157650 0.515 4.747 2.344 1.8256 -0.3973 -0.7440 +34086TIP3 H257651 0.466 4.886 2.379 -0.2579 -1.3194 0.2481 +34087TIP3 OH257652 9.164 4.405 1.350 -0.3654 0.6154 0.8050 +34087TIP3 H157653 9.202 4.336 1.403 -3.3035 -1.3829 0.5657 +34087TIP3 H257654 9.155 4.367 1.263 -0.0215 2.1287 0.0694 +34088TIP3 OH257655 0.589 2.113 3.888 -0.2353 -0.5246 0.1090 +34088TIP3 H157656 0.636 2.174 3.946 0.2640 -1.4123 0.6702 +34088TIP3 H257657 0.521 2.076 3.944 -1.4248 0.5231 -0.6179 +34089TIP3 OH257658 4.255 2.730 21.675 -0.2379 -0.0505 0.6168 +34089TIP3 H157659 4.323 2.761 21.735 0.3649 -2.7965 1.4625 +34089TIP3 H257660 4.193 2.683 21.730 -0.2917 -1.6415 -0.7296 +34090TIP3 OH257661 3.289 8.985 21.829 0.2689 -0.3140 -0.1680 +34090TIP3 H157662 3.202 8.977 21.789 0.1811 1.3685 -0.3888 +34090TIP3 H257663 3.276 8.957 21.919 -0.4192 -0.4387 -0.2969 +34091TIP3 OH257664 11.636 2.224 22.040 0.3203 0.2380 -0.4652 +34091TIP3 H157665 11.721 2.203 22.080 -0.4158 -0.4866 0.7675 +34091TIP3 H257666 11.634 2.320 22.038 1.7225 0.2824 -1.7878 +34092TIP3 OH257667 2.863 8.988 2.777 0.7734 0.6404 0.7041 +34092TIP3 H157668 2.921 8.912 2.771 2.2157 1.6457 1.4132 +34092TIP3 H257669 2.774 8.951 2.774 1.4034 -0.8426 -1.4377 +34093TIP3 OH257670 8.579 6.472 23.179 0.5146 0.4708 0.0195 +34093TIP3 H157671 8.502 6.462 23.124 -0.4152 2.0203 0.9722 +34093TIP3 H257672 8.592 6.386 23.219 0.1215 -0.1716 -1.1772 +34094TIP3 OH257673 7.243 4.343 21.925 0.4694 -0.5866 -0.1136 +34094TIP3 H157674 7.313 4.298 21.973 1.1343 -0.7477 -1.1965 +34094TIP3 H257675 7.249 4.309 21.836 -0.1999 0.3031 -0.5191 +34095TIP3 OH257676 11.284 8.587 3.407 -0.0215 0.4961 0.0853 +34095TIP3 H157677 11.250 8.558 3.322 1.2928 1.7425 -0.9103 +34095TIP3 H257678 11.379 8.585 3.396 0.2077 -0.2940 1.8930 +34096TIP3 OH257679 4.034 2.490 3.975 0.2891 0.5370 -0.0327 +34096TIP3 H157680 4.021 2.454 3.887 1.8013 0.9027 -0.4343 +34096TIP3 H257681 3.955 2.541 3.991 -0.2459 0.0395 -0.9605 +34097TIP3 OH257682 0.830 8.407 4.211 0.2562 0.5966 -0.1552 +34097TIP3 H157683 0.803 8.345 4.279 -1.0342 0.8037 -0.4656 +34097TIP3 H257684 0.873 8.352 4.145 0.2182 0.1974 0.1428 +34098TIP3 OH257685 6.627 9.011 0.161 -0.3483 -0.6257 -0.6765 +34098TIP3 H157686 6.651 9.027 0.252 0.5488 -0.3084 -0.9552 +34098TIP3 H257687 6.538 9.045 0.153 -0.2702 -0.2552 -0.0297 +34099TIP3 OH257688 1.916 9.865 2.509 -0.2393 -0.6271 0.3088 +34099TIP3 H157689 1.993 9.829 2.464 0.1365 -1.0998 1.3027 +34099TIP3 H257690 1.931 9.845 2.601 -0.3082 1.5739 0.8548 +34100TIP3 OH257691 5.297 9.414 21.792 0.2241 -0.4680 -0.3277 +34100TIP3 H157692 5.247 9.376 21.864 -0.8953 1.0021 -0.2892 +34100TIP3 H257693 5.233 9.463 21.741 0.6815 -2.6064 -3.2136 +34101TIP3 OH257694 7.965 11.418 2.159 0.2331 -0.2508 -0.1677 +34101TIP3 H157695 7.917 11.337 2.174 -0.1456 -0.4255 -2.0579 +34101TIP3 H257696 7.903 11.475 2.114 0.9254 0.5749 -0.1072 +34102TIP3 OH257697 8.790 9.232 20.541 -0.4957 -0.3112 -0.2150 +34102TIP3 H157698 8.767 9.308 20.488 -1.3577 -0.9519 -0.7688 +34102TIP3 H257699 8.793 9.159 20.479 2.0915 -0.4720 -0.0289 +34103TIP3 OH257700 5.537 5.325 0.053 0.2699 -0.1162 -0.0413 +34103TIP3 H157701 5.578 5.373 0.125 1.6053 -1.0005 -0.1507 +34103TIP3 H257702 5.475 5.266 0.096 1.4508 -1.0307 0.4844 +34104TIP3 OH257703 8.646 6.254 23.340 0.5611 -0.3364 0.1356 +34104TIP3 H157704 8.683 6.304 23.412 0.0436 0.0408 0.1452 +34104TIP3 H257705 8.558 6.232 23.369 0.6531 -0.9346 -0.0268 +34105TIP3 OH257706 9.974 4.546 2.126 0.1118 0.4073 0.4921 +34105TIP3 H157707 9.887 4.551 2.087 1.3762 0.5728 -2.5454 +34105TIP3 H257708 10.016 4.628 2.101 1.5323 -0.1659 0.8909 +34106TIP3 OH257709 6.752 3.894 3.831 -0.8194 0.1364 -0.1156 +34106TIP3 H157710 6.752 3.799 3.838 -0.4631 0.2350 1.8578 +34106TIP3 H257711 6.717 3.912 3.744 -2.0152 -1.7609 -0.0804 +34107TIP3 OH257712 1.484 1.695 2.495 0.1484 -0.3963 -0.9641 +34107TIP3 H157713 1.555 1.748 2.458 0.7507 1.0685 1.9796 +34107TIP3 H257714 1.405 1.729 2.455 0.8505 0.0227 -2.0509 +34108TIP3 OH257715 0.675 0.129 1.966 0.4023 -0.0311 0.3400 +34108TIP3 H157716 0.701 0.127 2.058 3.0929 0.2151 -0.3324 +34108TIP3 H257717 0.626 0.047 1.954 0.3486 -0.2620 1.8982 +34109TIP3 OH257718 5.502 7.855 20.763 -0.3333 0.4368 -0.7562 +34109TIP3 H157719 5.433 7.798 20.728 -0.3148 1.0827 -1.8709 +34109TIP3 H257720 5.574 7.847 20.700 0.8156 -0.5582 0.5946 +34110TIP3 OH257721 11.375 5.912 21.646 -0.1820 0.0548 0.2205 +34110TIP3 H157722 11.406 5.994 21.686 0.9520 -0.6214 0.8013 +34110TIP3 H257723 11.329 5.940 21.567 -0.1716 1.2747 0.6111 +34111TIP3 OH257724 6.155 8.901 19.801 0.3671 -0.0526 -0.3730 +34111TIP3 H157725 6.200 8.863 19.876 -2.1367 -4.1257 -0.6208 +34111TIP3 H257726 6.222 8.908 19.733 1.3328 -3.1920 0.1070 +34112TIP3 OH257727 11.343 0.514 20.164 -0.2111 0.2424 0.4194 +34112TIP3 H157728 11.263 0.462 20.174 -0.6609 1.2291 2.4719 +34112TIP3 H257729 11.409 0.451 20.136 -1.6874 -0.5866 -1.4012 +34113TIP3 OH257730 3.809 9.144 0.505 -0.1324 0.0551 0.3370 +34113TIP3 H157731 3.771 9.189 0.580 1.4540 -0.4302 1.4823 +34113TIP3 H257732 3.875 9.204 0.471 0.3144 -0.4157 0.3694 +34114TIP3 OH257733 11.556 11.376 20.306 0.5749 0.1687 -0.4376 +34114TIP3 H157734 11.530 11.391 20.397 0.8873 1.9663 -0.6123 +34114TIP3 H257735 11.485 11.412 20.254 0.6324 -0.3986 -0.9211 +34115TIP3 OH257736 1.470 11.268 0.586 0.2778 0.0361 -0.2350 +34115TIP3 H157737 1.531 11.273 0.659 -0.9053 2.5776 0.6862 +34115TIP3 H257738 1.526 11.263 0.509 1.6057 0.1263 0.6849 +34116TIP3 OH257739 0.768 3.778 22.721 0.8982 -0.0515 -0.4888 +34116TIP3 H157740 0.793 3.751 22.633 -0.4131 -0.4482 -0.7524 +34116TIP3 H257741 0.841 3.751 22.776 0.8304 -1.6821 -1.1455 +34117TIP3 OH257742 0.067 7.407 21.685 0.5389 0.1036 0.2211 +34117TIP3 H157743 0.134 7.459 21.641 0.4758 -1.1200 -1.4222 +34117TIP3 H257744 0.103 7.318 21.685 -1.0034 -0.5518 -0.5746 +34118TIP3 OH257745 10.497 8.371 20.675 -0.0828 -0.0168 -0.1971 +34118TIP3 H157746 10.534 8.313 20.741 1.2927 1.8403 0.7382 +34118TIP3 H257747 10.409 8.392 20.708 0.7946 1.3442 1.4023 +34119TIP3 OH257748 0.400 1.243 21.134 -0.0659 0.3159 0.5320 +34119TIP3 H157749 0.460 1.263 21.205 -0.2026 0.5888 0.5700 +34119TIP3 H257750 0.316 1.280 21.162 -0.0608 0.6495 0.1155 +34120TIP3 OH257751 8.512 8.441 3.355 0.1879 -0.1581 0.1615 +34120TIP3 H157752 8.560 8.492 3.420 0.8707 1.4593 -1.5109 +34120TIP3 H257753 8.513 8.352 3.389 0.5203 0.6100 2.3293 +34121TIP3 OH257754 10.435 3.303 21.011 -0.0146 -0.0031 0.3169 +34121TIP3 H157755 10.400 3.384 21.047 1.6029 1.5657 -1.4165 +34121TIP3 H257756 10.524 3.297 21.047 0.4142 -0.1983 -0.7433 +34122TIP3 OH257757 6.098 8.505 20.721 0.1588 0.2041 -0.3103 +34122TIP3 H157758 6.167 8.552 20.768 -0.5694 -2.4825 4.1196 +34122TIP3 H257759 6.021 8.515 20.777 -1.2752 -2.0568 -1.7339 +34123TIP3 OH257760 7.755 2.902 20.848 -0.0975 0.2571 1.2418 +34123TIP3 H157761 7.762 2.989 20.809 -0.1596 -0.1850 0.2066 +34123TIP3 H257762 7.662 2.891 20.867 -0.6465 -0.7196 -1.4641 +34124TIP3 OH257763 6.019 0.417 3.106 0.5191 0.1660 -0.9050 +34124TIP3 H157764 5.945 0.477 3.098 0.3273 -0.0155 -0.4990 +34124TIP3 H257765 5.996 0.344 3.049 1.0363 0.7491 -1.8913 +34125TIP3 OH257766 8.617 4.819 22.001 -0.0010 -0.1604 -0.0280 +34125TIP3 H157767 8.638 4.877 22.074 1.5265 0.2351 -0.7426 +34125TIP3 H257768 8.549 4.865 21.952 -1.5257 -0.7316 1.4781 +34126TIP3 OH257769 1.384 9.835 2.422 0.0526 0.0903 -0.0539 +34126TIP3 H157770 1.322 9.906 2.437 0.8188 1.0925 -1.3708 +34126TIP3 H257771 1.344 9.759 2.464 -0.6956 1.3231 1.6008 +34127TIP3 OH257772 9.268 2.087 22.642 0.2392 0.1278 1.0172 +34127TIP3 H157773 9.337 2.151 22.659 0.1103 0.4626 0.2746 +34127TIP3 H257774 9.287 2.054 22.554 0.1703 -0.6875 1.2998 +34128TIP3 OH257775 9.066 11.599 0.026 -0.2064 -0.2368 -0.2228 +34128TIP3 H157776 8.978 11.565 0.042 0.2223 -0.7985 1.0465 +34128TIP3 H257777 9.123 11.548 0.084 0.5757 2.0793 1.2069 +34129TIP3 OH257778 9.588 10.292 0.517 0.5276 -0.0901 0.1272 +34129TIP3 H157779 9.584 10.366 0.456 0.4134 -1.0486 -1.0739 +34129TIP3 H257780 9.613 10.331 0.600 1.7008 1.1380 -0.7623 +34130TIP3 OH257781 3.236 4.203 3.179 0.0151 -0.0159 -0.3090 +34130TIP3 H157782 3.145 4.176 3.175 0.2332 -1.7382 3.0287 +34130TIP3 H257783 3.286 4.121 3.178 1.4055 0.7851 0.0093 +34131TIP3 OH257784 3.989 10.892 3.142 0.1803 0.7937 -0.5027 +34131TIP3 H157785 3.927 10.910 3.071 1.2800 -0.4535 -1.8472 +34131TIP3 H257786 4.016 10.801 3.128 -0.5791 -0.0042 2.3745 +34132TIP3 OH257787 5.134 0.820 21.613 0.3164 -0.2396 0.3506 +34132TIP3 H157788 5.226 0.807 21.639 -0.2850 -0.7130 2.4117 +34132TIP3 H257789 5.090 0.740 21.641 -1.1281 0.8877 1.4131 +34133TIP3 OH257790 2.542 11.014 21.884 -0.2579 -0.4999 0.0267 +34133TIP3 H157791 2.494 11.093 21.858 0.0919 -0.3299 -0.1069 +34133TIP3 H257792 2.569 11.031 21.974 1.5464 0.3889 -0.6414 +34134TIP3 OH257793 3.217 8.005 1.872 0.1227 0.2945 0.1255 +34134TIP3 H157794 3.132 8.032 1.836 -0.1123 -0.8731 -0.2366 +34134TIP3 H257795 3.245 8.079 1.925 -1.3248 0.5386 0.5953 +34135TIP3 OH257796 4.090 9.479 23.393 0.0005 0.2754 0.0424 +34135TIP3 H157797 4.112 9.429 23.314 0.4068 -0.1143 0.4026 +34135TIP3 H257798 3.994 9.485 23.391 -0.0898 -0.9388 0.2472 +34136TIP3 OH257799 1.843 7.425 20.642 -0.1213 -0.0647 0.2842 +34136TIP3 H157800 1.823 7.331 20.645 -1.3542 0.1960 0.5429 +34136TIP3 H257801 1.820 7.452 20.553 -0.2170 0.0809 0.3511 +34137TIP3 OH257802 10.650 3.763 23.109 0.2734 -0.3351 -0.6530 +34137TIP3 H157803 10.564 3.721 23.107 1.5573 -3.3704 0.4532 +34137TIP3 H257804 10.693 3.731 23.029 0.6461 0.4688 -0.7762 +34138TIP3 OH257805 11.185 1.986 22.881 0.0786 0.7908 0.0435 +34138TIP3 H157806 11.128 1.924 22.837 -1.2408 2.3029 -0.4863 +34138TIP3 H257807 11.193 1.952 22.970 -2.1481 0.8095 0.3044 +34139TIP3 OH257808 0.605 1.865 4.139 -0.2500 0.0735 0.3868 +34139TIP3 H157809 0.604 1.775 4.107 -1.1375 -0.4329 1.7277 +34139TIP3 H257810 0.513 1.892 4.137 0.1150 1.2977 -0.8816 +34140TIP3 OH257811 3.057 0.234 0.876 0.2468 0.0073 0.0521 +34140TIP3 H157812 3.013 0.178 0.814 -0.0901 -0.5035 0.7405 +34140TIP3 H257813 3.087 0.175 0.945 1.7132 0.3823 -0.2243 +34141TIP3 OH257814 5.536 4.389 21.656 0.2439 -0.0727 -0.2641 +34141TIP3 H157815 5.574 4.418 21.740 -0.1477 -2.0441 0.6412 +34141TIP3 H257816 5.479 4.462 21.630 1.0480 0.9511 0.7119 +34142TIP3 OH257817 4.193 2.008 21.963 -0.4174 -0.3050 0.1084 +34142TIP3 H157818 4.145 2.089 21.945 2.4005 1.6254 0.6244 +34142TIP3 H257819 4.125 1.945 21.987 -2.8448 1.5403 -1.4061 +34143TIP3 OH257820 3.987 0.180 21.309 0.3186 -0.1297 0.0751 +34143TIP3 H157821 3.988 0.098 21.259 1.1176 -0.5506 0.7405 +34143TIP3 H257822 4.077 0.190 21.340 0.2709 1.0980 -0.1305 +34144TIP3 OH257823 10.024 7.078 22.733 -0.0951 -0.3469 0.6927 +34144TIP3 H157824 10.054 7.166 22.712 2.0319 -0.8966 1.2164 +34144TIP3 H257825 9.946 7.091 22.788 -0.3575 1.1630 0.0066 +34145TIP3 OH257826 9.180 8.130 20.799 0.4878 0.1199 -0.4048 +34145TIP3 H157827 9.117 8.102 20.732 0.4038 -2.0400 0.4927 +34145TIP3 H257828 9.259 8.154 20.750 0.2386 -0.8650 -1.3213 +34146TIP3 OH257829 9.044 3.869 21.927 0.6927 0.3283 -0.2554 +34146TIP3 H157830 8.971 3.848 21.869 1.1253 0.5149 -0.8777 +34146TIP3 H257831 9.122 3.846 21.877 1.1271 1.8169 -0.3149 +34147TIP3 OH257832 7.161 4.222 20.081 -0.3796 0.8737 0.3347 +34147TIP3 H157833 7.249 4.240 20.048 0.3246 0.7221 2.0333 +34147TIP3 H257834 7.163 4.130 20.108 -1.4187 0.5478 -0.6250 +34148TIP3 OH257835 9.329 7.685 19.648 -0.0970 0.0045 0.1256 +34148TIP3 H157836 9.328 7.642 19.733 -0.1465 -1.2251 -0.4687 +34148TIP3 H257837 9.374 7.768 19.663 0.8798 -0.6723 1.1215 +34149TIP3 OH257838 5.734 5.400 23.157 1.0538 0.3279 -0.0903 +34149TIP3 H157839 5.805 5.414 23.095 0.5537 -0.5432 -0.8819 +34149TIP3 H257840 5.773 5.349 23.228 1.1047 -0.6326 -0.7924 +34150TIP3 OH257841 1.701 8.998 21.221 -0.0055 -0.0035 -0.2529 +34150TIP3 H157842 1.761 8.941 21.174 -1.5044 -0.2587 -1.9543 +34150TIP3 H257843 1.658 8.940 21.284 1.9919 0.3355 1.5297 +34151TIP3 OH257844 9.385 7.829 1.320 0.0321 -0.0585 -0.2671 +34151TIP3 H157845 9.317 7.779 1.275 -0.4139 0.9429 -0.7278 +34151TIP3 H257846 9.337 7.885 1.380 0.4834 0.3308 -0.2708 +34152TIP3 OH257847 5.295 3.363 1.600 0.3153 0.1567 -0.2067 +34152TIP3 H157848 5.325 3.433 1.658 1.0449 -0.3758 0.0697 +34152TIP3 H257849 5.224 3.403 1.549 1.2930 1.3521 -0.6652 +34153TIP3 OH257850 9.000 7.978 23.355 -0.4610 0.2579 -0.0336 +34153TIP3 H157851 8.940 7.904 23.358 1.0601 -1.0145 1.1360 +34153TIP3 H257852 9.086 7.938 23.337 0.7003 1.4623 2.3129 +34154TIP3 OH257853 0.173 4.207 23.458 -0.4293 0.5324 0.1313 +34154TIP3 H157854 0.181 4.112 23.463 -0.6547 -0.1525 -5.7560 +34154TIP3 H257855 0.263 4.239 23.472 -0.0003 -0.6840 0.3070 +34155TIP3 OH257856 4.697 0.508 3.442 0.5869 0.2938 -0.3779 +34155TIP3 H157857 4.631 0.570 3.475 -0.9269 -1.8176 0.7523 +34155TIP3 H257858 4.653 0.462 3.371 0.1506 -2.2505 1.4029 +34156TIP3 OH257859 4.577 3.406 2.145 0.5626 -0.1301 -0.4220 +34156TIP3 H157860 4.578 3.381 2.237 -1.5683 -1.5244 -0.7021 +34156TIP3 H257861 4.529 3.336 2.102 0.3325 1.1660 -2.3895 +34157TIP3 OH257862 3.573 8.593 19.750 -0.1825 0.2491 0.1440 +34157TIP3 H157863 3.511 8.546 19.695 -0.1350 -1.3028 1.3407 +34157TIP3 H257864 3.623 8.524 19.794 -0.4047 1.3930 2.3321 +34158TIP3 OH257865 11.055 5.910 22.775 -0.2694 -0.3050 -0.4864 +34158TIP3 H157866 11.123 5.844 22.786 -0.6176 -0.7812 -1.1315 +34158TIP3 H257867 11.096 5.979 22.722 -0.0307 -0.1969 -0.1590 +34159TIP3 OH257868 0.013 0.696 21.396 0.2863 0.5607 -0.3889 +34159TIP3 H157869 0.056 0.754 21.459 2.0237 -1.9676 0.9286 +34159TIP3 H257870 0.076 0.625 21.382 -1.8697 -1.2423 -1.5652 +34160TIP3 OH257871 6.747 9.855 23.458 -0.3402 -0.0098 -0.2227 +34160TIP3 H157872 6.666 9.863 23.409 -0.1679 0.1524 -0.4829 +34160TIP3 H257873 6.771 9.762 23.450 1.1078 0.4879 -2.7578 +34161TIP3 OH257874 7.342 1.231 21.723 -0.2236 -0.6241 -0.0223 +34161TIP3 H157875 7.303 1.310 21.686 -0.2329 -0.4406 0.3677 +34161TIP3 H257876 7.320 1.162 21.660 0.1278 -0.2490 -0.5608 +34162TIP3 OH257877 8.191 3.835 3.233 -0.2006 -0.2734 -0.3276 +34162TIP3 H157878 8.167 3.745 3.211 0.0908 0.1513 -2.6030 +34162TIP3 H257879 8.144 3.889 3.170 -0.4221 1.2068 1.0296 +34163TIP3 OH257880 10.680 8.246 23.191 0.0558 0.2193 0.1405 +34163TIP3 H157881 10.635 8.323 23.155 -1.3039 -1.2784 -1.5282 +34163TIP3 H257882 10.735 8.215 23.120 1.4573 0.2620 1.1774 +34164TIP3 OH257883 9.770 4.865 0.982 -0.0856 0.1379 -0.7501 +34164TIP3 H157884 9.700 4.807 0.953 -1.3144 -0.2326 2.4637 +34164TIP3 H257885 9.737 4.953 0.968 -1.2919 -0.0367 0.7577 +34165TIP3 OH257886 3.786 2.093 2.024 -0.0130 -0.2420 -0.2489 +34165TIP3 H157887 3.701 2.110 1.983 0.9202 1.2006 -1.6852 +34165TIP3 H257888 3.843 2.162 1.991 1.9045 -1.5277 0.2147 +34166TIP3 OH257889 4.669 4.997 23.335 -0.0320 -0.1648 -0.0170 +34166TIP3 H157890 4.658 5.077 23.283 0.9000 0.9083 1.3416 +34166TIP3 H257891 4.714 4.936 23.277 0.3759 0.7542 -0.6878 +34167TIP3 OH257892 1.983 1.068 20.753 0.7040 -0.2017 -0.1777 +34167TIP3 H157893 2.039 1.135 20.793 -0.1242 0.7242 -0.5132 +34167TIP3 H257894 1.904 1.068 20.807 0.8670 -1.2318 0.0715 +34168TIP3 OH257895 8.728 1.900 1.720 -0.1060 0.1803 -0.5437 +34168TIP3 H157896 8.648 1.953 1.728 0.2701 0.5392 1.2581 +34168TIP3 H257897 8.700 1.811 1.741 -0.1141 0.2442 -0.2752 +34169TIP3 OH257898 10.435 4.816 23.502 0.0682 -0.3120 0.0389 +34169TIP3 H157899 10.510 4.773 23.462 -0.1426 -0.4583 -0.2082 +34169TIP3 H257900 10.376 4.833 23.428 -0.7996 -1.5486 0.4111 +34170TIP3 OH257901 9.683 4.680 20.019 -0.3200 0.5976 0.6729 +34170TIP3 H157902 9.771 4.703 19.990 -1.3630 0.9576 -2.5276 +34170TIP3 H257903 9.666 4.595 19.978 -3.1012 2.6374 -3.0520 +34171TIP3 OH257904 8.831 3.203 20.706 0.3982 -0.1388 -0.4245 +34171TIP3 H157905 8.797 3.287 20.677 0.5548 -0.2784 -1.0321 +34171TIP3 H257906 8.903 3.184 20.646 2.7374 0.9548 1.8448 +34172TIP3 OH257907 1.195 2.252 2.114 0.2701 0.2342 -0.6411 +34172TIP3 H157908 1.131 2.317 2.086 0.4689 0.4828 -0.5241 +34172TIP3 H257909 1.277 2.301 2.122 0.5958 -0.1890 -1.3213 +34173TIP3 OH257910 3.004 1.217 19.374 0.4526 -0.3373 -0.0129 +34173TIP3 H157911 3.065 1.202 19.302 0.0112 -1.0808 -0.2425 +34173TIP3 H257912 3.054 1.195 19.453 1.3523 1.7036 0.0447 +34174TIP3 OH257913 5.200 10.436 0.626 0.0283 -0.0608 0.2104 +34174TIP3 H157914 5.114 10.464 0.595 -0.5676 -1.5460 0.4128 +34174TIP3 H257915 5.261 10.501 0.592 -0.8241 -0.5011 -2.3741 +34175TIP3 OH257916 0.380 10.064 1.767 -0.2452 0.7480 0.5881 +34175TIP3 H157917 0.408 10.117 1.842 -2.6667 0.3935 1.8316 +34175TIP3 H257918 0.455 10.008 1.748 1.1486 2.2323 1.4122 +34176TIP3 OH257919 11.120 4.869 2.792 -0.3373 -0.1508 -0.1927 +34176TIP3 H157920 11.172 4.790 2.802 -2.0553 -1.3609 -0.3450 +34176TIP3 H257921 11.042 4.841 2.744 -0.8483 1.7024 -0.5391 +34177TIP3 OH257922 0.058 5.510 21.864 -0.2338 -0.4640 0.4796 +34177TIP3 H157923 0.090 5.584 21.813 -0.5005 -1.3491 -1.0587 +34177TIP3 H257924 0.130 5.447 21.861 -0.4903 -0.7683 0.6518 +34178TIP3 OH257925 5.183 8.736 21.533 -0.3668 -0.2360 0.2530 +34178TIP3 H157926 5.199 8.700 21.620 -3.2001 1.8526 1.8440 +34178TIP3 H257927 5.270 8.743 21.493 1.0150 -1.5299 2.7885 +34179TIP3 OH257928 10.988 5.982 1.817 -0.1707 -0.2957 0.5879 +34179TIP3 H157929 11.044 5.916 1.777 3.3821 2.5938 0.3212 +34179TIP3 H257930 10.913 5.990 1.758 0.0696 -2.8984 -0.1623 +34180TIP3 OH257931 6.041 5.908 4.745 -0.5760 -0.0513 -0.0229 +34180TIP3 H157932 6.057 5.823 4.705 2.2329 0.6424 -0.5819 +34180TIP3 H257933 6.101 5.967 4.700 -2.3801 2.2485 0.4091 +34181TIP3 OH257934 1.519 4.332 1.548 -0.0383 -0.4453 -0.5044 +34181TIP3 H157935 1.494 4.385 1.624 -0.1937 -2.2778 0.7941 +34181TIP3 H257936 1.615 4.334 1.547 0.1566 -3.0348 1.8306 +34182TIP3 OH257937 11.079 2.973 20.675 -0.0909 -0.3952 -0.3079 +34182TIP3 H157938 11.001 2.946 20.723 -0.1543 -1.7220 -1.1170 +34182TIP3 H257939 11.046 3.004 20.591 0.1950 -0.2222 -0.3586 +34183TIP3 OH257940 7.591 1.863 4.337 -0.0105 0.0299 -0.3463 +34183TIP3 H157941 7.533 1.792 4.364 0.3844 -0.2290 -0.1580 +34183TIP3 H257942 7.676 1.840 4.375 -0.2223 1.3865 1.0244 +34184TIP3 OH257943 3.509 5.094 22.389 0.1481 -0.1068 -0.5073 +34184TIP3 H157944 3.415 5.085 22.373 0.3347 -1.9935 -0.8222 +34184TIP3 H257945 3.515 5.130 22.477 -0.9072 -2.0156 0.4115 +34185TIP3 OH257946 10.730 8.404 0.839 0.0550 0.8252 0.0527 +34185TIP3 H157947 10.666 8.417 0.769 -1.7959 0.8680 1.6554 +34185TIP3 H257948 10.742 8.490 0.878 -0.7781 0.4263 1.2613 +34186TIP3 OH257949 11.074 4.906 18.983 0.1123 -0.4348 -1.2458 +34186TIP3 H157950 11.160 4.876 19.010 -0.3751 -0.6325 0.1543 +34186TIP3 H257951 11.087 4.998 18.957 0.7441 -0.4845 -1.1070 +34187TIP3 OH257952 8.950 5.098 20.585 -0.2512 -0.7870 0.4937 +34187TIP3 H157953 8.967 5.127 20.496 -2.6449 -1.3004 -0.1935 +34187TIP3 H257954 8.929 5.178 20.633 -1.2498 -0.7431 0.0014 +34188TIP3 OH257955 10.409 11.577 22.928 -0.3766 -0.3858 1.0259 +34188TIP3 H157956 10.413 11.501 22.985 1.4209 -1.2596 -0.1604 +34188TIP3 H257957 10.375 11.647 22.983 1.1088 -1.2148 3.1433 +34189TIP3 OH257958 4.419 7.216 2.225 -0.7694 0.0009 -0.1503 +34189TIP3 H157959 4.437 7.142 2.167 -1.0847 -1.4436 1.5263 +34189TIP3 H257960 4.502 7.263 2.230 -0.3544 -0.6609 -0.6659 +34190TIP3 OH257961 11.124 6.224 23.041 0.0035 0.2729 -0.0435 +34190TIP3 H157962 11.057 6.160 23.021 1.2216 -0.5865 -1.6377 +34190TIP3 H257963 11.089 6.274 23.115 -1.4199 -1.5336 0.5686 +34191TIP3 OH257964 0.817 8.480 22.776 -0.7295 0.0780 0.2441 +34191TIP3 H157965 0.784 8.401 22.732 -2.2174 0.2470 0.9907 +34191TIP3 H257966 0.904 8.494 22.737 -0.3858 -1.9591 0.1500 +34192TIP3 OH257967 10.147 10.276 22.138 0.8140 0.0321 0.4632 +34192TIP3 H157968 10.104 10.231 22.211 0.6867 -1.6558 -0.5950 +34192TIP3 H257969 10.233 10.234 22.132 0.8587 0.2140 -0.3031 +34193TIP3 OH257970 4.325 1.025 2.126 0.6198 0.4771 -0.0599 +34193TIP3 H157971 4.278 1.033 2.209 2.6095 -1.3498 1.3441 +34193TIP3 H257972 4.392 1.093 2.130 1.5958 -0.4855 0.5124 +34194TIP3 OH257973 5.386 11.331 21.362 0.0108 -0.1674 0.0711 +34194TIP3 H157974 5.369 11.335 21.456 -1.1462 1.0239 -0.1598 +34194TIP3 H257975 5.473 11.292 21.355 0.9032 1.3704 1.7334 +34195TIP3 OH257976 2.623 3.702 21.518 -0.0836 -0.0961 -0.1222 +34195TIP3 H157977 2.580 3.783 21.490 -0.8343 0.1119 1.5520 +34195TIP3 H257978 2.712 3.729 21.541 0.1150 -0.0240 -0.9440 +34196TIP3 OH257979 4.600 7.668 1.352 -0.1441 -0.2819 0.4928 +34196TIP3 H157980 4.616 7.701 1.441 0.3373 -0.4642 0.4734 +34196TIP3 H257981 4.529 7.604 1.363 0.2926 -0.7133 0.8284 +34197TIP3 OH257982 0.674 10.428 12.911 0.6323 -0.9047 -0.1366 +34197TIP3 H157983 0.605 10.415 12.847 0.3783 -2.2235 0.3768 +34197TIP3 H257984 0.669 10.352 12.968 0.4515 0.5098 1.8501 +34198TIP3 OH257985 0.935 9.109 23.431 -0.5888 -0.8906 0.0629 +34198TIP3 H157986 0.994 9.107 23.506 -1.1585 0.2747 0.5629 +34198TIP3 H257987 0.987 9.145 23.360 0.3558 -3.2276 -0.5065 +34199TIP3 OH257988 0.074 4.594 22.855 0.8033 0.4648 -0.1489 +34199TIP3 H157989 0.134 4.665 22.877 -0.3504 1.7929 -1.0455 +34199TIP3 H257990 0.038 4.619 22.770 -0.2526 -0.7884 -0.1068 +34200TIP3 OH257991 10.962 7.971 0.465 0.4089 0.0949 0.3766 +34200TIP3 H157992 10.891 7.936 0.519 -0.7618 0.3940 -0.9208 +34200TIP3 H257993 10.919 7.997 0.384 2.2449 -1.1321 -1.0647 +34201TIP3 OH257994 4.796 10.825 3.000 0.5287 -0.0007 0.4290 +34201TIP3 H157995 4.773 10.825 2.907 -2.8016 0.3328 1.1234 +34201TIP3 H257996 4.845 10.906 3.013 -0.0785 0.5886 -0.8136 +34202TIP3 OH257997 2.286 9.694 20.769 0.2307 -0.1908 0.1239 +34202TIP3 H157998 2.291 9.692 20.865 0.4016 -0.7310 0.1067 +34202TIP3 H257999 2.323 9.778 20.744 -0.0037 0.0402 0.5459 +34203TIP3 OH258000 6.011 8.764 7.909 -0.3470 -0.1281 0.1883 +34203TIP3 H158001 6.097 8.786 7.873 0.2586 -0.3265 1.4827 +34203TIP3 H258002 5.949 8.797 7.843 0.7046 -0.1098 -0.8323 +34204TIP3 OH258003 8.533 6.813 3.316 0.2002 -0.4709 0.2058 +34204TIP3 H158004 8.579 6.731 3.297 3.2445 1.3505 -0.8404 +34204TIP3 H258005 8.496 6.840 3.231 -0.4957 -0.5465 0.4756 +34205TIP3 OH258006 7.484 5.866 21.240 0.0436 0.0515 -0.3377 +34205TIP3 H158007 7.512 5.949 21.277 3.9211 -0.8953 -0.7580 +34205TIP3 H258008 7.524 5.863 21.154 0.2808 -2.3458 -0.2198 +34206TIP3 OH258009 0.549 5.781 23.219 -0.2437 -0.3962 0.3134 +34206TIP3 H158010 0.591 5.740 23.294 -1.4884 -0.6663 0.8779 +34206TIP3 H258011 0.557 5.716 23.149 1.8320 0.2590 -0.1359 +34207TIP3 OH258012 2.739 3.709 2.514 -0.1726 0.9419 0.3636 +34207TIP3 H158013 2.757 3.659 2.434 1.8913 0.1900 1.2327 +34207TIP3 H258014 2.646 3.730 2.508 -0.9955 -2.2982 -0.4823 +34208TIP3 OH258015 10.159 0.891 0.985 0.0353 -1.0643 0.1349 +34208TIP3 H158016 10.155 0.959 0.917 0.4404 -2.3391 -1.2003 +34208TIP3 H258017 10.070 0.887 1.019 -0.2071 -0.4872 -0.3943 +34209TIP3 OH258018 5.486 9.261 0.594 0.4667 0.6370 0.4776 +34209TIP3 H158019 5.571 9.304 0.598 0.0845 1.6263 -1.3556 +34209TIP3 H258020 5.425 9.325 0.632 0.0708 1.3228 -1.2309 +34210TIP3 OH258021 9.406 11.081 1.815 -0.0100 -0.1360 -0.0280 +34210TIP3 H158022 9.461 11.031 1.875 0.3654 1.4480 1.0048 +34210TIP3 H258023 9.322 11.036 1.817 0.8361 -1.8152 -0.6169 +34211TIP3 OH258024 8.089 1.296 21.624 0.2931 -0.2403 0.5243 +34211TIP3 H158025 8.079 1.377 21.675 0.1973 -0.0508 0.2080 +34211TIP3 H258026 8.019 1.300 21.559 1.0114 -0.0079 -0.2440 +34212TIP3 OH258027 0.423 5.520 3.380 -0.0933 0.1606 -0.0974 +34212TIP3 H158028 0.375 5.599 3.355 0.3438 0.0797 -1.2677 +34212TIP3 H258029 0.357 5.451 3.379 0.1751 -0.1561 -2.7767 +34213TIP3 OH258030 2.262 6.815 19.536 0.2083 0.0492 -0.3003 +34213TIP3 H158031 2.261 6.749 19.605 -0.1430 0.3146 -0.0500 +34213TIP3 H258032 2.303 6.892 19.576 2.5293 -0.6339 -1.1877 +34214TIP3 OH258033 4.266 8.593 22.220 0.3213 0.5503 0.2140 +34214TIP3 H158034 4.292 8.680 22.252 2.0182 -0.2684 1.2477 +34214TIP3 H258035 4.297 8.533 22.288 0.9939 -1.0288 -1.4170 +34215TIP3 OH258036 7.919 3.642 0.714 -0.1156 -0.2267 0.1716 +34215TIP3 H158037 7.992 3.630 0.775 -1.9621 1.2720 2.9048 +34215TIP3 H258038 7.924 3.735 0.690 -1.4929 0.0737 0.9800 +34216TIP3 OH258039 8.808 2.023 1.301 -0.0193 0.1327 -0.0723 +34216TIP3 H158040 8.847 2.027 1.214 -0.7368 -0.0140 -0.4107 +34216TIP3 H258041 8.882 2.011 1.361 0.3697 -1.0779 -0.7664 +34217TIP3 OH258042 1.220 0.021 20.402 -0.5098 0.1429 0.3410 +34217TIP3 H158043 1.182 0.094 20.353 0.0215 -0.2152 -0.6299 +34217TIP3 H258044 1.166 -0.054 20.377 -0.6363 0.0719 0.8185 +34218TIP3 OH258045 1.538 11.123 21.289 -0.2250 0.0841 0.1559 +34218TIP3 H158046 1.582 11.115 21.204 -0.0978 -0.2169 0.2484 +34218TIP3 H258047 1.608 11.148 21.349 -0.1734 -0.3932 0.3033 +34219TIP3 OH258048 10.749 4.506 2.964 0.3798 -0.5189 0.2957 +34219TIP3 H158049 10.789 4.420 2.976 1.4286 -0.4066 -1.9354 +34219TIP3 H258050 10.822 4.568 2.970 -0.1348 0.0809 0.4663 +34220TIP3 OH258051 8.894 10.764 2.685 -0.1462 -0.1058 0.5422 +34220TIP3 H158052 8.869 10.687 2.736 0.9827 -0.2555 0.8793 +34220TIP3 H258053 8.810 10.806 2.664 -0.9120 -2.2324 -1.0003 +34221TIP3 OH258054 5.003 11.600 2.433 0.2489 -0.3250 0.1514 +34221TIP3 H158055 4.944 11.592 2.358 -1.2264 -1.2253 1.3586 +34221TIP3 H258056 5.011 11.694 2.448 -1.6013 -0.1936 0.4940 +34222TIP3 OH258057 10.218 1.224 2.205 -0.5021 -0.2904 -0.0223 +34222TIP3 H158058 10.216 1.164 2.280 -0.6026 -1.8502 -1.2437 +34222TIP3 H258059 10.299 1.275 2.218 -0.5412 -0.5001 1.1581 +34223TIP3 OH258060 3.034 8.041 23.399 -0.3780 0.2154 -0.3619 +34223TIP3 H158061 2.998 8.003 23.479 -0.1163 0.2754 -0.2156 +34223TIP3 H258062 3.126 8.057 23.419 -0.2711 0.0749 -0.7303 +34224TIP3 OH258063 5.042 2.045 3.232 0.7643 -0.0230 0.1526 +34224TIP3 H158064 4.961 2.019 3.276 -0.5382 1.5600 -1.1817 +34224TIP3 H258065 5.109 2.039 3.301 -0.6060 -0.5751 1.5159 +34225TIP3 OH258066 0.004 0.512 1.635 -0.4250 0.5054 -0.4857 +34225TIP3 H158067 0.018 0.418 1.644 0.7920 0.7768 0.8699 +34225TIP3 H258068 0.026 0.532 1.544 -1.3854 -0.5990 -0.9895 +34226TIP3 OH258069 11.300 7.044 21.979 0.2509 -0.3491 0.6529 +34226TIP3 H158070 11.298 6.974 21.914 -0.5334 0.1588 0.1221 +34226TIP3 H258071 11.349 7.007 22.053 -1.8363 -2.1685 1.2185 +34227TIP3 OH258072 5.737 8.628 23.284 -0.1705 0.6354 -0.2270 +34227TIP3 H158073 5.662 8.602 23.337 1.0815 1.7397 2.2532 +34227TIP3 H258074 5.799 8.556 23.294 -0.1684 0.5538 -0.7851 +34228TIP3 OH258075 4.889 8.382 0.361 0.5955 0.5714 0.1531 +34228TIP3 H158076 4.820 8.363 0.424 0.7373 -0.9352 -0.1142 +34228TIP3 H258077 4.868 8.470 0.329 0.1283 1.0807 1.7622 +34229TIP3 OH258078 9.131 11.076 2.695 -0.1075 -0.4947 -0.3146 +34229TIP3 H158079 9.037 11.063 2.708 -0.0537 -0.5942 0.0058 +34229TIP3 H258080 9.169 11.061 2.782 -0.0399 1.9431 0.1436 +34230TIP3 OH258081 3.145 10.587 20.840 0.5672 -0.3668 -0.4709 +34230TIP3 H158082 3.118 10.594 20.749 1.0844 0.7128 -0.5607 +34230TIP3 H258083 3.065 10.564 20.887 -0.1011 0.8462 -0.9750 +34231TIP3 OH258084 2.065 7.433 22.234 0.1855 -0.0402 0.0542 +34231TIP3 H158085 2.067 7.359 22.294 1.1632 0.2139 0.3679 +34231TIP3 H258086 1.982 7.477 22.252 0.6354 0.2736 1.5474 +34232TIP3 OH258087 3.826 3.262 20.632 0.4450 0.5865 0.0395 +34232TIP3 H158088 3.735 3.233 20.627 0.7923 -1.1983 2.1614 +34232TIP3 H258089 3.874 3.201 20.576 0.3932 1.3728 -0.8832 +34233TIP3 OH258090 0.524 3.342 2.776 -0.0017 0.0542 -0.6075 +34233TIP3 H158091 0.557 3.279 2.712 0.6369 0.3238 -0.5504 +34233TIP3 H258092 0.430 3.325 2.780 0.4524 -2.5290 1.1901 +34234TIP3 OH258093 2.266 7.873 23.375 0.0876 -0.0444 -0.7348 +34234TIP3 H158094 2.252 7.897 23.467 0.7715 1.7136 -1.0533 +34234TIP3 H258095 2.269 7.777 23.376 -0.0772 -0.0745 1.0498 +34235TIP3 OH258096 3.901 11.626 23.244 -0.7834 -0.4986 -0.2100 +34235TIP3 H158097 3.961 11.696 23.270 0.9345 -3.0287 3.5617 +34235TIP3 H258098 3.933 11.596 23.159 -0.0621 1.6155 -0.7355 +34236TIP3 OH258099 0.558 10.516 20.644 -0.0814 0.1492 -0.6822 +34236TIP3 H158100 0.488 10.546 20.702 0.2665 0.0329 -0.1965 +34236TIP3 H258101 0.546 10.422 20.638 2.1575 -0.4614 2.3330 +34237TIP3 OH258102 1.347 7.829 22.231 -0.1624 -0.3008 0.3494 +34237TIP3 H158103 1.402 7.907 22.239 0.7939 -0.8978 -0.1763 +34237TIP3 H258104 1.268 7.850 22.281 0.4869 0.6240 1.0270 +34238TIP3 OH258105 7.489 4.236 21.224 0.0706 -0.5828 -0.5390 +34238TIP3 H158106 7.440 4.313 21.198 0.8177 0.4470 0.9176 +34238TIP3 H258107 7.481 4.234 21.320 1.9162 -0.9741 -0.3459 +34239TIP3 OH258108 0.163 6.178 22.264 0.3029 0.5265 -0.0113 +34239TIP3 H158109 0.188 6.208 22.177 0.1379 0.2495 -0.1544 +34239TIP3 H258110 0.246 6.163 22.309 0.3888 0.6408 -0.1308 +34240TIP3 OH258111 5.696 4.904 0.402 0.1418 0.3521 -0.3735 +34240TIP3 H158112 5.689 4.996 0.374 -0.6142 0.9296 1.5074 +34240TIP3 H258113 5.789 4.892 0.420 0.6928 -0.1013 -3.1010 +34241TIP3 OH258114 6.853 2.537 21.403 -0.2342 0.8607 0.6286 +34241TIP3 H158115 6.828 2.490 21.324 -1.7849 1.3330 0.8074 +34241TIP3 H258116 6.862 2.628 21.375 1.3393 0.7049 0.5750 +34242TIP3 OH258117 8.589 3.100 21.289 -0.0371 0.0311 -0.0947 +34242TIP3 H158118 8.648 3.112 21.363 -0.2327 1.3407 -0.1307 +34242TIP3 H258119 8.548 3.015 21.304 2.9424 -1.6895 -0.8539 +34243TIP3 OH258120 8.287 6.825 2.289 0.7053 0.3013 0.2281 +34243TIP3 H158121 8.319 6.805 2.201 -1.1315 2.4975 -1.0341 +34243TIP3 H258122 8.366 6.824 2.344 1.8311 -1.5244 -1.3128 +34244TIP3 OH258123 2.787 0.852 0.691 -0.0667 -0.4539 -0.0209 +34244TIP3 H158124 2.781 0.756 0.696 -1.1221 -0.4053 -0.1733 +34244TIP3 H258125 2.871 0.872 0.732 0.1109 -1.4352 0.1369 +34245TIP3 OH258126 3.357 2.124 2.653 -0.4297 0.1783 -0.1009 +34245TIP3 H158127 3.363 2.038 2.613 -0.5018 0.2165 -0.1944 +34245TIP3 H258128 3.272 2.125 2.697 -0.4714 0.2352 -0.1810 +34246TIP3 OH258129 1.323 5.546 21.113 -0.0384 -0.2593 -0.4925 +34246TIP3 H158130 1.234 5.513 21.124 -0.1820 0.5152 0.8177 +34246TIP3 H258131 1.344 5.526 21.021 -1.4122 -0.7695 -0.7251 +34247TIP3 OH258132 0.146 2.456 1.363 0.1218 -0.0135 0.0654 +34247TIP3 H158133 0.145 2.552 1.373 -0.8214 0.0243 -0.3290 +34247TIP3 H258134 0.061 2.435 1.325 -0.2956 -1.1824 1.5655 +34248TIP3 OH258135 3.152 6.053 2.708 0.3277 -0.1089 -0.1279 +34248TIP3 H158136 3.158 6.139 2.750 1.2161 0.8575 -2.1088 +34248TIP3 H258137 3.083 6.063 2.642 -0.7653 -1.4766 0.7361 +34249TIP3 OH258138 6.787 8.240 21.049 -0.1736 -0.5700 -0.1982 +34249TIP3 H158139 6.847 8.279 20.985 -3.0732 3.2127 -1.0713 +34249TIP3 H258140 6.736 8.176 20.998 -1.2832 1.1529 -1.3927 +34250TIP3 OH258141 6.333 9.455 3.360 -0.4325 -0.5308 0.3092 +34250TIP3 H158142 6.349 9.423 3.449 -1.1438 -0.6675 0.3955 +34250TIP3 H258143 6.262 9.519 3.370 1.6189 1.8703 0.2859 +34251TIP3 OH258144 0.728 7.606 1.375 0.0739 -0.7226 -0.1597 +34251TIP3 H158145 0.712 7.628 1.467 -0.6376 -0.0319 -0.4348 +34251TIP3 H258146 0.735 7.691 1.331 -3.1836 -0.9039 -1.3243 +34252TIP3 OH258147 1.960 2.092 22.909 0.5894 -0.0608 -0.1082 +34252TIP3 H158148 1.984 2.001 22.889 1.2354 0.0596 0.1082 +34252TIP3 H258149 2.030 2.145 22.870 -0.4700 0.4428 -1.4081 +34253TIP3 OH258150 3.216 7.590 1.902 0.3815 0.2570 0.9024 +34253TIP3 H158151 3.154 7.531 1.859 0.7208 1.4393 -1.3612 +34253TIP3 H258152 3.255 7.537 1.971 -1.1496 -1.3652 0.6069 +34254TIP3 OH258153 9.942 3.692 20.565 -0.8490 0.2858 0.0114 +34254TIP3 H158154 9.954 3.743 20.485 2.2204 1.3680 1.0220 +34254TIP3 H258155 9.950 3.601 20.537 1.2548 0.6751 -0.8483 +34255TIP3 OH258156 11.245 10.788 0.897 0.5009 -0.0414 -0.0428 +34255TIP3 H158157 11.272 10.869 0.853 0.8652 0.2665 0.7356 +34255TIP3 H258158 11.188 10.745 0.834 -1.6594 1.9521 0.3939 +34256TIP3 OH258159 3.807 2.670 19.810 0.4660 0.0948 -0.1288 +34256TIP3 H158160 3.732 2.665 19.751 0.5282 -1.2986 -0.1227 +34256TIP3 H258161 3.850 2.752 19.787 0.3448 -0.2990 -1.8705 +34257TIP3 OH258162 4.900 5.643 2.676 -0.2104 -0.9514 0.2416 +34257TIP3 H158163 4.966 5.706 2.708 -0.5856 -0.5536 0.2366 +34257TIP3 H258164 4.917 5.564 2.727 -0.9819 -0.2375 1.6676 +34258TIP3 OH258165 1.881 9.249 19.622 -0.1528 0.4956 -0.1182 +34258TIP3 H158166 1.937 9.175 19.599 -0.1756 0.8886 -1.5445 +34258TIP3 H258167 1.884 9.253 19.717 1.0513 -0.4119 -0.0951 +34259TIP3 OH258168 10.557 7.991 23.248 -0.2794 0.3044 -0.0661 +34259TIP3 H158169 10.480 8.007 23.303 -0.4648 -0.1054 -0.2035 +34259TIP3 H258170 10.596 8.077 23.237 -0.7591 0.5297 -0.0562 +34260TIP3 OH258171 10.693 11.568 20.079 -0.5308 0.1641 0.3702 +34260TIP3 H158172 10.743 11.584 19.999 2.0575 1.6011 2.1328 +34260TIP3 H258173 10.663 11.477 20.070 -0.0560 0.1828 -2.0681 +34261TIP3 OH258174 5.743 8.361 20.887 0.4575 -0.0955 0.5113 +34261TIP3 H158175 5.790 8.438 20.918 0.3582 0.2730 -0.2253 +34261TIP3 H258176 5.691 8.332 20.963 0.9107 0.2347 0.9508 +34262TIP3 OH258177 9.261 8.847 3.696 0.5600 -0.1831 0.1752 +34262TIP3 H158178 9.223 8.823 3.780 -0.6701 -4.1915 -1.3085 +34262TIP3 H258179 9.186 8.862 3.638 1.3529 0.5522 -0.7024 +34263TIP3 OH258180 10.899 8.545 20.516 -0.0153 0.4547 0.2601 +34263TIP3 H158181 10.804 8.561 20.515 0.0013 0.6506 -1.6003 +34263TIP3 H258182 10.927 8.559 20.425 1.2860 -2.6209 0.0670 +34264TIP3 OH258183 1.204 0.165 2.696 0.2266 0.2164 0.3800 +34264TIP3 H158184 1.237 0.255 2.695 -0.3520 0.4397 0.8074 +34264TIP3 H258185 1.218 0.133 2.607 1.3701 0.3821 0.4817 +34265TIP3 OH258186 8.123 8.084 0.456 -0.4932 0.5827 0.1420 +34265TIP3 H158187 8.076 8.076 0.539 -0.3616 0.8160 0.2377 +34265TIP3 H258188 8.194 8.145 0.474 -0.6881 0.9305 -0.2391 +34266TIP3 OH258189 4.360 11.126 20.494 0.2340 -0.1615 -0.0628 +34266TIP3 H158190 4.338 11.174 20.575 0.3763 -1.1972 0.5990 +34266TIP3 H258191 4.276 11.119 20.448 -0.0908 -0.6682 0.5968 +34267TIP3 OH258192 11.500 9.691 20.770 -0.3519 0.6957 0.2743 +34267TIP3 H158193 11.418 9.724 20.806 -0.3294 0.8226 0.2108 +34267TIP3 H258194 11.487 9.692 20.675 -0.5993 -0.1312 0.2956 +34268TIP3 OH258195 8.642 6.854 21.117 -0.2499 -0.5688 -0.1121 +34268TIP3 H158196 8.686 6.807 21.046 3.8622 0.0285 1.7357 +34268TIP3 H258197 8.694 6.833 21.194 -1.4831 2.7292 1.7819 +34269TIP3 OH258198 11.064 2.338 1.586 -0.2289 -0.4924 0.4820 +34269TIP3 H158199 10.989 2.332 1.645 -0.1759 1.2142 0.7941 +34269TIP3 H258200 11.123 2.268 1.615 -2.0319 -2.4575 -0.3571 +34270TIP3 OH258201 11.294 4.461 1.645 0.0372 -0.4201 0.0434 +34270TIP3 H158202 11.346 4.526 1.596 2.6000 -2.2336 0.1663 +34270TIP3 H258203 11.357 4.418 1.702 -1.5145 -3.1116 -0.1086 +34271TIP3 OH258204 5.935 2.428 1.092 -0.3806 -0.2666 -0.3853 +34271TIP3 H158205 5.995 2.354 1.094 0.8047 0.6985 0.9008 +34271TIP3 H258206 5.905 2.438 1.182 -0.7688 0.6220 -0.6005 +34272TIP3 OH258207 1.249 7.928 19.667 -0.5885 -0.6140 -0.2321 +34272TIP3 H158208 1.200 7.953 19.746 -0.4368 -0.2307 -0.2572 +34272TIP3 H258209 1.202 7.972 19.596 0.4559 0.7272 -0.1405 +34273TIP3 OH258210 6.591 10.684 2.705 -0.2433 0.3910 -0.0419 +34273TIP3 H158211 6.545 10.714 2.627 -0.8743 0.0648 0.2045 +34273TIP3 H258212 6.673 10.647 2.671 -2.0637 -3.2169 -0.9909 +34274TIP3 OH258213 3.521 8.215 21.677 0.3535 -0.0004 -0.0924 +34274TIP3 H158214 3.433 8.247 21.659 0.8623 0.9506 -1.0532 +34274TIP3 H258215 3.519 8.186 21.768 -1.7325 -2.7061 -0.8828 +34275TIP3 OH258216 0.786 7.985 22.164 -0.0041 0.1542 0.2466 +34275TIP3 H158217 0.710 7.928 22.157 -0.5816 0.9852 -0.4816 +34275TIP3 H258218 0.816 7.975 22.254 -1.5192 0.4884 0.8093 +34276TIP3 OH258219 0.516 11.385 2.056 -0.0467 0.0366 -0.5483 +34276TIP3 H158220 0.421 11.377 2.057 0.0488 -1.3779 -0.3046 +34276TIP3 H258221 0.547 11.309 2.106 1.2196 0.3034 -0.8916 +34277TIP3 OH258222 3.883 2.152 0.126 0.1922 0.2189 0.1012 +34277TIP3 H158223 3.797 2.110 0.118 -0.4413 1.2316 1.2384 +34277TIP3 H258224 3.893 2.168 0.220 2.6274 -1.8373 0.2706 +34278TIP3 OH258225 10.495 7.343 2.688 -0.0866 -0.3427 0.0484 +34278TIP3 H158226 10.497 7.253 2.719 -0.5322 -1.0224 -1.7840 +34278TIP3 H258227 10.408 7.353 2.650 -0.7706 1.4905 1.8840 +34279TIP3 OH258228 9.132 0.631 21.340 -0.6244 0.4130 -0.1698 +34279TIP3 H158229 9.125 0.543 21.378 0.2153 0.6691 0.6229 +34279TIP3 H258230 9.193 0.621 21.267 -0.3083 0.3673 0.0920 +34280TIP3 OH258231 8.285 9.544 2.069 -0.3480 -0.0832 0.1792 +34280TIP3 H158232 8.197 9.520 2.040 -0.9824 1.5042 0.6346 +34280TIP3 H258233 8.269 9.606 2.141 1.1017 1.5544 -0.8362 +34281TIP3 OH258234 0.034 4.582 21.357 -1.0500 -0.1744 -0.4773 +34281TIP3 H158235 -0.014 4.548 21.432 2.0726 1.7731 2.7429 +34281TIP3 H258236 0.065 4.505 21.310 -1.4526 -1.5592 1.4401 +34282TIP3 OH258237 9.689 8.206 0.779 0.0616 -0.2131 0.0630 +34282TIP3 H158238 9.782 8.183 0.770 0.5203 1.8095 -1.0461 +34282TIP3 H258239 9.685 8.261 0.857 -0.5686 -1.7925 1.1902 +34283TIP3 OH258240 0.679 4.776 23.181 0.1574 0.2131 -1.0677 +34283TIP3 H158241 0.615 4.724 23.133 0.0275 -0.5399 -0.1026 +34283TIP3 H258242 0.751 4.716 23.199 -0.2566 0.1437 0.5865 +34284TIP3 OH258243 9.259 2.642 22.371 0.2977 0.3250 0.2169 +34284TIP3 H158244 9.307 2.694 22.307 1.1805 -1.2111 -0.4202 +34284TIP3 H258245 9.315 2.639 22.448 0.2607 0.3065 0.2432 +34285TIP3 OH258246 6.929 3.925 4.097 -0.4890 -0.2523 0.0594 +34285TIP3 H158247 6.877 3.848 4.073 -2.0539 0.9210 -0.4219 +34285TIP3 H258248 6.946 3.970 4.014 1.6181 -0.7441 0.1532 +34286TIP3 OH258249 9.448 10.511 23.020 -0.1430 -0.1488 0.1179 +34286TIP3 H158250 9.441 10.419 23.042 -0.6392 -0.1134 0.1180 +34286TIP3 H258251 9.372 10.552 23.062 0.5408 0.4085 0.8583 +34287TIP3 OH258252 0.925 1.808 2.071 0.0856 0.5961 0.0260 +34287TIP3 H158253 0.963 1.724 2.043 1.0769 0.9833 0.1740 +34287TIP3 H258254 0.842 1.814 2.023 0.7390 0.2471 -1.1742 +34288TIP3 OH258255 10.545 2.386 20.309 0.4223 -0.2094 0.6611 +34288TIP3 H158256 10.636 2.412 20.326 0.1815 2.4544 -1.3277 +34288TIP3 H258257 10.547 2.348 20.221 -0.3438 -0.4466 0.7362 +34289TIP3 OH258258 4.187 4.455 20.523 0.0367 -0.1666 -0.5912 +34289TIP3 H158259 4.257 4.437 20.586 0.6166 -0.5390 -1.3206 +34289TIP3 H258260 4.211 4.539 20.485 -0.1232 -0.1053 -0.5537 +34290TIP3 OH258261 9.005 9.190 20.965 0.2872 0.5670 -0.6299 +34290TIP3 H158262 9.007 9.286 20.958 0.8514 0.5312 -1.0419 +34290TIP3 H258263 9.048 9.171 21.048 -0.9582 0.7177 0.0795 +34291TIP3 OH258264 10.091 10.796 2.076 -0.2986 0.0471 -0.3172 +34291TIP3 H158265 10.063 10.735 2.144 0.9805 -0.5795 -0.3125 +34291TIP3 H258266 10.113 10.739 2.001 3.0398 0.2009 0.4023 +34292TIP3 OH258267 6.123 5.852 21.239 -0.2269 -0.2391 -0.9078 +34292TIP3 H158268 6.063 5.815 21.304 0.3032 -1.6065 -1.1569 +34292TIP3 H258269 6.161 5.929 21.282 -0.4887 -0.6523 0.0833 +34293TIP3 OH258270 0.279 2.485 20.746 -0.7407 -0.3166 0.5059 +34293TIP3 H158271 0.356 2.446 20.787 0.7007 -0.3554 -2.0730 +34293TIP3 H258272 0.255 2.424 20.677 -2.0758 0.5308 0.1815 +34294TIP3 OH258273 9.039 3.184 21.214 0.2842 0.2033 -0.1884 +34294TIP3 H158274 8.957 3.192 21.166 0.9491 -0.3723 -1.4999 +34294TIP3 H258275 9.024 3.229 21.297 -1.3985 -0.0481 -0.3247 +34295TIP3 OH258276 8.123 2.887 0.695 -0.3228 -0.0101 0.3970 +34295TIP3 H158277 8.199 2.931 0.734 -0.1700 -0.9024 1.1302 +34295TIP3 H258278 8.060 2.958 0.679 0.9366 0.8645 -0.9410 +34296TIP3 OH258279 10.865 10.954 20.844 0.1300 0.4616 0.9107 +34296TIP3 H158280 10.927 10.993 20.783 0.6752 1.7090 2.2094 +34296TIP3 H258281 10.857 11.018 20.915 0.4004 -1.4013 2.7256 +34297TIP3 OH258282 6.428 6.782 4.032 0.4227 0.0863 -0.2062 +34297TIP3 H158283 6.336 6.792 4.008 0.2833 -1.3862 -0.3599 +34297TIP3 H258284 6.474 6.843 3.974 -0.3468 0.0067 -0.9261 +34298TIP3 OH258285 2.696 10.004 0.548 0.1994 0.4038 0.3966 +34298TIP3 H158286 2.633 10.002 0.620 0.4265 0.7426 0.6120 +34298TIP3 H258287 2.677 10.086 0.503 0.3297 0.3920 0.3203 +34299TIP3 OH258288 5.258 8.325 2.518 0.2852 -0.0076 0.0336 +34299TIP3 H158289 5.173 8.299 2.552 1.3015 -1.8883 1.2498 +34299TIP3 H258290 5.263 8.283 2.432 0.1450 -0.2187 0.1278 +34300TIP3 OH258291 1.527 6.794 0.967 -0.3466 0.0093 0.3412 +34300TIP3 H158292 1.462 6.755 0.909 -0.5266 -0.0594 0.5870 +34300TIP3 H258293 1.606 6.799 0.914 -0.2670 -0.8588 0.3571 +34301TIP3 OH258294 7.308 4.542 21.440 0.2585 -0.0995 -0.2360 +34301TIP3 H158295 7.301 4.546 21.535 1.3905 2.4769 -0.1791 +34301TIP3 H258296 7.231 4.491 21.412 -1.3207 0.9612 1.9186 +34302TIP3 OH258297 9.978 3.074 19.812 -0.7422 0.2043 -0.7791 +34302TIP3 H158298 9.930 2.992 19.796 -0.0510 -0.5161 0.6011 +34302TIP3 H258299 10.048 3.074 19.747 -0.2118 -0.7784 -0.2435 +34303TIP3 OH258300 8.446 10.517 21.813 0.5442 -0.3111 -0.2130 +34303TIP3 H158301 8.436 10.422 21.809 2.0926 -0.5025 0.0167 +34303TIP3 H258302 8.394 10.544 21.889 0.2093 -0.9850 -0.1987 +34304TIP3 OH258303 6.164 3.957 22.035 0.0612 -0.4597 0.0678 +34304TIP3 H158304 6.073 3.933 22.052 -0.3772 0.6063 -0.6912 +34304TIP3 H258305 6.189 4.010 22.110 0.0574 -0.7229 0.2599 +34305TIP3 OH258306 1.365 5.897 3.042 0.3673 0.2694 0.4712 +34305TIP3 H158307 1.352 5.852 3.125 -0.8062 0.7996 0.5932 +34305TIP3 H258308 1.314 5.845 2.979 -1.2295 1.5299 0.6618 +34306TIP3 OH258309 10.822 9.352 2.187 -1.0308 -0.4704 -0.0936 +34306TIP3 H158310 10.846 9.327 2.098 0.3858 -0.9598 0.3884 +34306TIP3 H258311 10.837 9.446 2.190 -1.9787 -0.2877 -0.6164 +34307TIP3 OH258312 10.554 7.620 3.361 -0.0961 0.0166 -0.0336 +34307TIP3 H158313 10.562 7.690 3.425 -2.9702 0.2546 0.1859 +34307TIP3 H258314 10.494 7.654 3.295 0.8756 -1.1340 -1.5691 +34308TIP3 OH258315 11.128 5.797 19.743 0.3726 -0.2203 -0.0299 +34308TIP3 H158316 11.038 5.816 19.714 0.1949 -1.6514 -0.4981 +34308TIP3 H258317 11.174 5.774 19.663 1.4320 1.3505 0.0765 +34309TIP3 OH258318 0.958 8.317 21.558 -0.6000 0.5554 0.1860 +34309TIP3 H158319 0.940 8.411 21.565 -0.5647 0.6879 -1.1782 +34309TIP3 H258320 0.957 8.300 21.464 0.8684 -0.5196 0.3315 +34310TIP3 OH258321 1.028 10.786 0.227 0.4235 -0.3941 -0.0116 +34310TIP3 H158322 1.108 10.828 0.198 0.5393 -0.2012 0.5672 +34310TIP3 H258323 1.041 10.693 0.208 0.4544 -0.2657 -0.6470 +34311TIP3 OH258324 10.594 9.337 0.153 -0.1269 0.2656 -0.1552 +34311TIP3 H158325 10.604 9.244 0.175 0.9487 0.1996 -0.8474 +34311TIP3 H258326 10.499 9.350 0.147 -0.3468 -0.4666 1.2294 +34312TIP3 OH258327 0.453 9.499 20.763 0.3138 -0.2559 -0.2985 +34312TIP3 H158328 0.395 9.459 20.698 0.9565 -0.5366 -0.7085 +34312TIP3 H258329 0.419 9.470 20.847 2.7298 -4.6934 -0.5340 +34313TIP3 OH258330 2.282 1.664 0.439 -0.1784 0.5863 -0.1937 +34313TIP3 H158331 2.230 1.655 0.359 0.7563 0.4242 -0.7911 +34313TIP3 H258332 2.219 1.692 0.505 -0.9910 0.5806 -0.9501 +34314TIP3 OH258333 11.461 7.018 23.107 0.3005 -0.1714 -0.3651 +34314TIP3 H158334 11.451 6.991 23.198 -1.1216 -2.6625 -1.1616 +34314TIP3 H258335 11.491 7.109 23.112 0.0537 -0.1566 2.5540 +34315TIP3 OH258336 1.034 2.770 2.098 0.6887 -0.4145 -0.2754 +34315TIP3 H158337 1.051 2.782 2.192 -1.9201 -0.7089 0.3153 +34315TIP3 H258338 0.966 2.703 2.095 0.0122 0.3024 -2.3276 +34316TIP3 OH258339 5.557 3.057 21.263 -0.1198 -0.1304 0.6673 +34316TIP3 H158340 5.476 3.090 21.301 -0.6879 -1.5274 0.7229 +34316TIP3 H258341 5.542 3.058 21.168 -0.9031 -2.0011 0.7278 +34317TIP3 OH258342 11.214 5.197 0.613 0.0381 -0.0556 -0.3102 +34317TIP3 H158343 11.257 5.283 0.615 -0.4604 0.2088 1.7692 +34317TIP3 H258344 11.281 5.137 0.579 1.8164 0.5028 1.9306 +34318TIP3 OH258345 8.692 0.094 22.908 0.9073 0.2962 0.1287 +34318TIP3 H158346 8.749 0.171 22.908 -0.3844 1.3100 0.9571 +34318TIP3 H258347 8.734 0.032 22.967 1.6099 0.6459 0.0036 +34319TIP3 OH258348 1.477 4.485 21.914 0.2031 -0.2778 0.4058 +34319TIP3 H158349 1.413 4.413 21.909 -1.1183 0.9150 -0.5724 +34319TIP3 H258350 1.480 4.507 22.007 -1.7190 0.3894 0.3483 +34320TIP3 OH258351 5.794 9.706 21.546 0.1463 -0.3055 -0.3713 +34320TIP3 H158352 5.884 9.740 21.544 -0.1808 0.6161 -0.1415 +34320TIP3 H258353 5.788 9.662 21.631 0.0129 0.7433 0.1887 +34321TIP3 OH258354 11.685 0.434 2.692 -0.0607 0.1083 -0.2272 +34321TIP3 H158355 11.679 0.351 2.741 -0.5643 -0.6733 -1.5554 +34321TIP3 H258356 11.628 0.421 2.617 -0.9076 2.0469 0.0235 +34322TIP3 OH258357 7.902 10.181 3.155 0.3406 0.3898 0.0686 +34322TIP3 H158358 7.816 10.180 3.196 0.0386 0.1777 -0.5457 +34322TIP3 H258359 7.896 10.115 3.085 1.8542 -1.6158 1.6967 +34323TIP3 OH258360 8.576 7.182 0.611 -0.3538 -0.2486 -0.1163 +34323TIP3 H158361 8.583 7.175 0.516 -0.0980 -0.5181 -0.0798 +34323TIP3 H258362 8.482 7.180 0.629 -0.4755 1.1406 -0.4583 +34324TIP3 OH258363 4.087 7.982 22.436 0.4219 -0.1808 -0.2458 +34324TIP3 H158364 4.008 8.036 22.444 0.5468 0.1264 -0.9771 +34324TIP3 H258365 4.060 7.909 22.381 0.4744 -0.4289 0.0573 +34325TIP3 OH258366 0.289 11.544 2.506 0.3272 0.2198 0.3477 +34325TIP3 H158367 0.368 11.513 2.552 0.0299 -0.5886 0.3380 +34325TIP3 H258368 0.273 11.631 2.542 1.0290 0.2487 0.6034 +34326TIP3 OH258369 8.937 5.266 1.140 -0.5068 0.0310 0.3444 +34326TIP3 H158370 8.863 5.207 1.152 -1.3689 0.8576 -0.7313 +34326TIP3 H258371 8.914 5.318 1.063 1.2764 0.1680 -0.1390 +34327TIP3 OH258372 3.552 8.068 22.283 -0.0348 -0.0562 -0.0011 +34327TIP3 H158373 3.598 8.151 22.268 -0.4771 0.1473 -0.2482 +34327TIP3 H258374 3.617 8.012 22.325 0.7668 -0.1431 -1.3164 +34328TIP3 OH258375 1.944 0.362 0.714 0.3595 -0.2404 -0.0931 +34328TIP3 H158376 1.898 0.323 0.788 -0.0111 0.2988 -0.0317 +34328TIP3 H258377 1.877 0.372 0.647 0.1239 1.4552 0.3409 +34329TIP3 OH258378 3.124 0.999 20.547 0.2823 -0.1217 -0.0159 +34329TIP3 H158379 3.165 1.080 20.579 -0.3378 -0.7964 2.7833 +34329TIP3 H258380 3.198 0.940 20.530 0.6690 0.5124 -0.5928 +34330TIP3 OH258381 0.997 1.881 23.156 -0.3040 -0.2088 -0.1836 +34330TIP3 H158382 0.915 1.913 23.192 -1.7461 -2.0607 -1.6269 +34330TIP3 H258383 1.007 1.928 23.073 0.3903 0.3843 0.2233 +34331TIP3 OH258384 2.273 1.224 22.330 0.4468 0.7693 0.2327 +34331TIP3 H158385 2.295 1.233 22.423 1.8082 1.1727 -0.1179 +34331TIP3 H258386 2.342 1.271 22.284 0.5713 -0.6032 -1.0617 +34332TIP3 OH258387 10.227 8.291 1.626 0.0453 -0.3893 0.0063 +34332TIP3 H158388 10.291 8.220 1.632 0.1004 -0.3693 -0.3710 +34332TIP3 H258389 10.278 8.371 1.637 0.1753 -0.3421 -0.9361 +34333TIP3 OH258390 7.146 9.028 3.718 0.0741 -0.2131 -0.0766 +34333TIP3 H158391 7.138 9.088 3.793 -2.1202 0.3145 -0.6765 +34333TIP3 H258392 7.189 8.951 3.755 -1.2687 -0.1216 1.8491 +34334TIP3 OH258393 8.191 5.260 4.207 0.0677 0.1845 -0.1926 +34334TIP3 H158394 8.100 5.287 4.195 0.3376 0.9891 -0.5271 +34334TIP3 H258395 8.209 5.278 4.300 -0.5377 -1.3731 0.2668 +34335TIP3 OH258396 11.351 2.936 1.897 -0.2659 -0.2530 0.1373 +34335TIP3 H158397 11.313 2.867 1.953 -1.2891 0.6110 0.5424 +34335TIP3 H258398 11.276 2.985 1.865 0.4315 0.4389 -0.4850 +34336TIP3 OH258399 7.944 8.186 0.280 0.3268 0.0484 -0.0388 +34336TIP3 H158400 8.005 8.156 0.348 -1.5265 -3.3658 0.3644 +34336TIP3 H258401 7.966 8.134 0.203 0.5039 1.7630 -1.2039 +34337TIP3 OH258402 2.424 8.683 2.578 -0.7187 -0.9693 0.2524 +34337TIP3 H158403 2.367 8.703 2.503 -0.8717 -1.0653 0.3431 +34337TIP3 H258404 2.506 8.728 2.558 -1.0057 -0.3808 0.3785 +34338TIP3 OH258405 1.791 2.503 23.014 -0.2218 -0.4997 0.1242 +34338TIP3 H158406 1.883 2.496 22.987 -0.6144 -2.2282 -0.9197 +34338TIP3 H258407 1.763 2.413 23.030 -1.6107 0.0357 0.9375 +34339TIP3 OH258408 8.272 11.410 22.987 0.1744 0.3971 -0.3745 +34339TIP3 H158409 8.197 11.360 23.020 0.8709 -0.3950 0.0358 +34339TIP3 H258410 8.288 11.476 23.054 0.6840 -0.2961 0.1967 +34340TIP3 OH258411 2.400 9.395 19.044 0.6478 -0.1075 0.1118 +34340TIP3 H158412 2.402 9.305 19.077 1.5621 0.0029 0.3949 +34340TIP3 H258413 2.316 9.429 19.072 1.3828 -0.0163 2.3780 +34341TIP3 OH258414 6.959 1.897 2.748 0.3841 0.1367 0.4691 +34341TIP3 H158415 6.920 1.979 2.719 1.8724 0.3708 -1.0228 +34341TIP3 H258416 6.908 1.829 2.704 0.2286 0.3439 0.3278 +34342TIP3 OH258417 0.699 8.209 0.190 0.6400 -0.4433 -0.5240 +34342TIP3 H158418 0.676 8.116 0.196 -1.8725 0.1603 0.3642 +34342TIP3 H258419 0.786 8.215 0.231 0.5519 -2.2859 0.0001 +34343TIP3 OH258420 7.953 0.427 2.893 -0.1927 -0.1559 -0.0105 +34343TIP3 H158421 7.913 0.368 2.958 1.6633 1.4174 2.7405 +34343TIP3 H258422 7.894 0.502 2.889 -0.3663 -0.3034 -0.2526 +34344TIP3 OH258423 5.622 11.175 1.343 -0.6176 0.0934 -0.4654 +34344TIP3 H158424 5.693 11.150 1.403 -0.7290 0.2174 -0.2840 +34344TIP3 H258425 5.660 11.163 1.255 0.4694 2.5220 -0.3864 +34345TIP3 OH258426 1.870 10.940 22.815 -0.2263 0.4916 -0.0708 +34345TIP3 H158427 1.908 10.853 22.825 -0.5239 0.3561 -0.1069 +34345TIP3 H258428 1.868 10.977 22.903 2.2765 1.4834 -0.3483 +34346TIP3 OH258429 8.947 0.687 1.096 -0.4817 0.6671 -0.3392 +34346TIP3 H158430 9.006 0.748 1.053 -0.3606 -0.5801 -2.0435 +34346TIP3 H258431 8.884 0.662 1.028 -0.1952 -1.4953 0.1093 +34347TIP3 OH258432 7.754 3.959 20.863 -0.5473 0.3419 0.4728 +34347TIP3 H158433 7.697 3.905 20.808 -0.2560 1.4639 -0.9907 +34347TIP3 H258434 7.695 4.020 20.906 -0.6831 0.0545 0.6930 +34348TIP3 OH258435 0.582 3.078 22.359 -0.1498 0.2931 -0.0165 +34348TIP3 H158436 0.509 3.131 22.390 0.5989 0.5600 1.4098 +34348TIP3 H258437 0.588 3.098 22.265 -1.0947 1.2478 0.1043 +34349TIP3 OH258438 10.817 0.368 22.781 0.2386 0.1276 -0.4931 +34349TIP3 H158439 10.825 0.273 22.775 -1.4539 -0.2313 1.6903 +34349TIP3 H258440 10.895 0.395 22.828 0.7915 -0.1373 -1.2318 +34350TIP3 OH258441 9.441 0.313 21.975 0.0731 0.2490 0.0011 +34350TIP3 H158442 9.402 0.225 21.980 0.6930 -0.0407 -0.2136 +34350TIP3 H258443 9.381 0.368 22.025 -0.3189 -0.2985 0.1463 +34351TIP3 OH258444 7.301 5.530 2.028 0.4089 0.2436 0.4804 +34351TIP3 H158445 7.286 5.564 2.116 0.9995 -1.2638 1.1989 +34351TIP3 H258446 7.214 5.506 1.996 0.2423 0.3912 0.8251 +34352TIP3 OH258447 8.042 7.057 20.672 0.3965 0.0254 -0.2986 +34352TIP3 H158448 8.032 7.000 20.747 0.5731 -0.1455 -0.4017 +34352TIP3 H258449 7.998 7.138 20.696 -1.6738 -0.8530 -0.9399 +34353TIP3 OH258450 6.118 6.749 21.683 0.2534 -0.0440 -0.3723 +34353TIP3 H158451 6.136 6.677 21.622 0.9873 0.5394 -0.8571 +34353TIP3 H258452 6.168 6.823 21.649 -0.8805 0.8523 -0.1590 +34354TIP3 OH258453 5.776 4.545 2.975 -0.2683 0.2556 0.2537 +34354TIP3 H158454 5.683 4.560 2.959 -0.3437 -0.0743 0.3650 +34354TIP3 H258455 5.787 4.563 3.069 -0.3315 -0.2300 0.3580 +34355TIP3 OH258456 2.161 5.768 0.235 0.5532 0.7031 -0.1069 +34355TIP3 H158457 2.080 5.820 0.236 1.0024 1.4114 0.2363 +34355TIP3 H258458 2.184 5.761 0.143 -0.5918 -0.6227 -0.3319 +34356TIP3 OH258459 10.490 11.530 20.454 0.3576 -0.1664 -0.4281 +34356TIP3 H158460 10.494 11.480 20.535 -0.3237 -0.8718 -0.8205 +34356TIP3 H258461 10.581 11.540 20.427 0.5116 -0.9545 -0.2025 +34357TIP3 OH258462 5.179 7.984 4.673 -0.5869 0.1801 0.1249 +34357TIP3 H158463 5.132 7.908 4.638 1.0761 -1.5376 1.4423 +34357TIP3 H258464 5.171 7.976 4.768 1.1593 0.5588 0.3450 +34358TIP3 OH258465 4.126 0.142 2.450 0.2124 0.2844 0.0921 +34358TIP3 H158466 4.153 0.058 2.487 1.3486 0.1332 -0.9953 +34358TIP3 H258467 4.068 0.181 2.516 1.8689 -0.1033 1.8364 +34359TIP3 OH258468 4.557 3.756 21.640 0.5159 -0.0187 -0.1312 +34359TIP3 H158469 4.581 3.828 21.581 0.9430 -0.3452 -0.3657 +34359TIP3 H258470 4.620 3.762 21.712 0.3367 0.0507 0.0179 +34360TIP3 OH258471 9.854 9.765 22.036 -0.2967 -0.0382 0.1141 +34360TIP3 H158472 9.799 9.841 22.057 -0.9740 -0.5380 0.1962 +34360TIP3 H258473 9.933 9.802 21.997 0.2889 0.8412 2.0010 +34361TIP3 OH258474 8.303 1.489 20.895 0.1308 -0.2900 -0.4603 +34361TIP3 H158475 8.242 1.528 20.957 2.0535 -1.9140 2.7096 +34361TIP3 H258476 8.278 1.396 20.891 0.3826 -0.3221 -1.7062 +34362TIP3 OH258477 10.989 7.443 22.824 0.0156 0.1575 -0.3062 +34362TIP3 H158478 11.084 7.451 22.826 -0.0397 1.5943 -1.4928 +34362TIP3 H258479 10.959 7.526 22.787 -1.6132 -0.8547 -1.3991 +34363TIP3 OH258480 4.257 5.109 2.407 0.0484 0.0037 0.0670 +34363TIP3 H158481 4.297 5.035 2.363 0.6442 0.1750 0.3117 +34363TIP3 H258482 4.309 5.185 2.381 0.4043 0.1080 1.0459 +34364TIP3 OH258483 6.959 8.284 2.817 0.4325 -0.6601 0.3520 +34364TIP3 H158484 7.008 8.229 2.756 -1.7203 -0.3478 -1.7836 +34364TIP3 H258485 6.975 8.374 2.788 -0.0972 -0.4607 0.6595 +34365TIP3 OH258486 2.091 6.318 23.184 0.3359 -0.0133 -0.3030 +34365TIP3 H158487 2.175 6.358 23.204 0.2850 1.3142 -2.3510 +34365TIP3 H258488 2.026 6.383 23.212 0.0009 -0.7112 0.5891 +34366TIP3 OH258489 11.373 7.291 19.726 -0.6251 0.2395 -0.2235 +34366TIP3 H158490 11.354 7.380 19.696 -1.6859 0.2889 0.5513 +34366TIP3 H258491 11.433 7.256 19.660 0.2248 1.6993 -0.2719 +34367TIP3 OH258492 10.760 0.166 20.152 -0.2965 -0.0243 -0.0299 +34367TIP3 H158493 10.766 0.172 20.247 -2.0493 -0.8245 0.1740 +34367TIP3 H258494 10.850 0.162 20.122 0.3723 2.4923 1.4064 +34368TIP3 OH258495 2.632 3.790 19.678 -0.2889 -0.1514 0.0574 +34368TIP3 H158496 2.574 3.866 19.684 -0.0214 0.1697 -1.0592 +34368TIP3 H258497 2.683 3.806 19.599 3.6097 1.1702 2.5622 +34369TIP3 OH258498 0.209 7.680 20.092 0.3223 0.5292 0.2499 +34369TIP3 H158499 0.145 7.611 20.110 -0.5403 0.8539 -1.3388 +34369TIP3 H258500 0.219 7.678 19.997 3.6237 -0.3134 0.5081 +34370TIP3 OH258501 5.542 4.540 1.161 0.3763 -0.0559 -0.2599 +34370TIP3 H158502 5.521 4.470 1.098 -1.5848 -0.4199 0.7416 +34370TIP3 H258503 5.531 4.621 1.112 -2.2709 -0.2854 -0.1557 +34371TIP3 OH258504 3.504 11.265 0.836 0.0146 0.0835 -0.3741 +34371TIP3 H158505 3.492 11.297 0.925 0.9030 -1.6080 0.3788 +34371TIP3 H258506 3.437 11.198 0.825 1.7347 -1.8008 0.1050 +34372TIP3 OH258507 3.305 4.145 20.956 0.2713 0.2772 0.1745 +34372TIP3 H158508 3.297 4.065 20.904 0.4331 -0.7957 1.7316 +34372TIP3 H258509 3.222 4.191 20.943 -1.0050 -1.5476 1.4429 +34373TIP3 OH258510 7.335 4.777 1.757 -0.3698 -0.0744 -0.0453 +34373TIP3 H158511 7.318 4.857 1.808 0.3050 -0.4177 0.7429 +34373TIP3 H258512 7.346 4.709 1.823 3.3107 -0.0266 -0.4327 +34374TIP3 OH258513 11.424 0.468 1.068 0.4434 0.2600 0.0666 +34374TIP3 H158514 11.404 0.431 1.154 1.1708 0.1586 0.2035 +34374TIP3 H258515 11.512 0.505 1.078 0.3643 0.6185 -0.5170 +34375TIP3 OH258516 3.795 2.712 19.439 0.1031 0.1355 0.2544 +34375TIP3 H158517 3.763 2.705 19.350 0.3459 1.3705 0.0489 +34375TIP3 H258518 3.864 2.646 19.446 -1.7234 -1.8549 0.3940 +34376TIP3 OH258519 2.424 6.008 2.268 -0.3000 0.4199 0.4709 +34376TIP3 H158520 2.510 6.039 2.299 0.0759 0.0417 -0.1834 +34376TIP3 H258521 2.439 5.982 2.177 -1.4608 1.7967 -0.1453 +34377TIP3 OH258522 4.848 4.355 1.809 -0.0073 0.1911 -0.2595 +34377TIP3 H158523 4.859 4.292 1.739 -0.8761 0.8278 -0.9870 +34377TIP3 H258524 4.755 4.354 1.829 0.4974 -1.6415 2.4963 +34378TIP3 OH258525 3.238 10.194 1.728 -0.0712 -0.0821 -0.0753 +34378TIP3 H158526 3.256 10.287 1.739 1.2586 -0.5406 2.2262 +34378TIP3 H258527 3.218 10.163 1.816 1.4512 -2.3317 -0.4504 +34379TIP3 OH258528 7.416 0.143 0.271 0.3348 -0.0307 -0.1727 +34379TIP3 H158529 7.411 0.172 0.179 1.3743 0.2193 -0.1634 +34379TIP3 H258530 7.341 0.084 0.281 -1.4537 2.0560 -0.4121 +34380TIP3 OH258531 5.968 5.245 21.899 0.3439 0.2340 0.2402 +34380TIP3 H158532 5.962 5.151 21.886 0.8719 -0.0424 1.7717 +34380TIP3 H258533 5.996 5.255 21.990 -1.1403 1.9091 0.5605 +34381TIP3 OH258534 5.994 7.958 20.121 -0.4500 0.4915 0.3837 +34381TIP3 H158535 6.069 7.912 20.161 -2.3992 -1.5619 1.9415 +34381TIP3 H258536 6.000 7.936 20.028 0.8716 0.3751 0.4755 +34382TIP3 OH258537 3.781 7.956 0.614 -0.6610 -0.2435 -0.2610 +34382TIP3 H158538 3.700 8.007 0.622 -1.2754 -1.2366 0.1963 +34382TIP3 H258539 3.752 7.865 0.625 0.4529 -0.6570 -0.6317 +34383TIP3 OH258540 7.704 6.412 21.223 0.0976 -0.5539 0.0560 +34383TIP3 H158541 7.609 6.405 21.220 0.2295 -2.6255 -0.7009 +34383TIP3 H258542 7.734 6.379 21.138 1.5166 -0.8107 0.6156 +34384TIP3 OH258543 3.781 2.994 0.373 0.4352 -0.3577 -0.3562 +34384TIP3 H158544 3.781 3.054 0.448 -1.1600 0.6033 -1.0529 +34384TIP3 H258545 3.861 3.016 0.325 -0.3390 1.6326 -0.8511 +34385TIP3 OH258546 9.865 0.289 2.323 -0.2171 -0.8297 0.1577 +34385TIP3 H158547 9.770 0.280 2.310 -0.0817 -1.2996 -0.5710 +34385TIP3 H258548 9.873 0.356 2.390 -1.0821 -1.0601 0.5195 +34386TIP3 OH258549 10.635 2.345 19.344 0.0779 -0.3775 -0.2336 +34386TIP3 H158550 10.654 2.337 19.250 -2.0083 -1.2527 -0.6268 +34386TIP3 H258551 10.656 2.435 19.365 -0.5762 0.1888 -1.8533 +34387TIP3 OH258552 1.537 7.732 2.491 -0.3693 -0.1116 -0.0673 +34387TIP3 H158553 1.595 7.729 2.416 -0.2962 0.6853 -0.0538 +34387TIP3 H258554 1.595 7.745 2.566 -0.2621 -2.6939 0.3855 +34388TIP3 OH258555 4.052 0.658 2.622 0.0526 -0.1064 -0.2110 +34388TIP3 H158556 4.043 0.695 2.534 -1.2499 -1.0968 -0.5246 +34388TIP3 H258557 4.080 0.567 2.607 -1.7374 -0.7850 0.2844 +34389TIP3 OH258558 5.187 4.936 3.180 -0.3165 0.5442 -0.3351 +34389TIP3 H158559 5.176 4.980 3.095 -0.7615 1.4559 0.1790 +34389TIP3 H258560 5.219 4.848 3.158 -0.6025 0.7088 -1.4544 +34390TIP3 OH258561 8.216 4.151 3.721 -0.1460 -0.0229 0.0908 +34390TIP3 H158562 8.300 4.188 3.694 -0.0030 0.9792 1.7421 +34390TIP3 H258563 8.169 4.137 3.640 0.9949 0.9366 -0.7775 +34391TIP3 OH258564 8.012 3.003 1.856 -0.5473 -0.0071 -0.2306 +34391TIP3 H158565 8.065 2.954 1.793 2.4777 1.5772 0.8475 +34391TIP3 H258566 8.011 2.948 1.934 0.7318 0.5023 0.1736 +34392TIP3 OH258567 9.785 1.814 19.106 0.4742 0.1065 -0.5714 +34392TIP3 H158568 9.803 1.853 19.192 -0.7241 -1.2358 0.3339 +34392TIP3 H258569 9.699 1.848 19.082 -0.4049 -1.5782 0.0433 +34393TIP3 OH258570 5.956 8.470 0.090 -0.1058 0.8107 0.4938 +34393TIP3 H158571 6.029 8.413 0.066 -1.6655 -0.4738 -1.5500 +34393TIP3 H258572 5.918 8.430 0.168 -0.4669 -0.3086 -0.2399 +34394TIP3 OH258573 3.428 5.707 3.852 -0.6958 0.1205 -0.7567 +34394TIP3 H158574 3.523 5.696 3.847 -0.5044 0.1863 1.5507 +34394TIP3 H258575 3.414 5.802 3.853 -0.8121 0.1118 -1.2811 +34395TIP3 OH258576 9.266 2.849 0.986 -0.4749 0.1991 -0.5437 +34395TIP3 H158577 9.305 2.806 0.910 -2.2255 -2.1064 -0.2316 +34395TIP3 H258578 9.275 2.786 1.057 0.0803 1.8365 0.9196 +34396TIP3 OH258579 3.506 3.367 1.622 0.0229 0.2701 -0.3865 +34396TIP3 H158580 3.458 3.313 1.684 -0.8935 -0.0474 -1.3383 +34396TIP3 H258581 3.438 3.416 1.576 0.6366 0.1516 -1.4501 +34397TIP3 OH258582 7.175 8.184 0.419 -0.3908 0.2331 0.3546 +34397TIP3 H158583 7.161 8.270 0.379 1.9549 0.1702 -0.7440 +34397TIP3 H258584 7.164 8.122 0.347 1.1886 -0.1015 0.3792 +34398TIP3 OH258585 1.993 10.121 3.284 -0.5679 0.0281 -0.0533 +34398TIP3 H158586 2.048 10.168 3.347 -0.7288 -0.3573 0.3804 +34398TIP3 H258587 1.904 10.135 3.314 -0.6762 0.2148 -0.4573 +34399TIP3 OH258588 9.178 5.250 19.991 0.1425 0.4144 0.8188 +34399TIP3 H158589 9.220 5.213 19.913 -0.2766 0.5095 0.5431 +34399TIP3 H258590 9.242 5.313 20.024 0.9207 -0.6464 1.3791 +34400TIP3 OH258591 7.094 3.329 22.665 -0.3156 0.6198 0.0433 +34400TIP3 H158592 7.151 3.316 22.590 0.2259 0.6179 0.4531 +34400TIP3 H258593 7.084 3.424 22.671 -1.8998 0.5717 -1.1720 +34401TIP3 OH258594 11.673 3.830 0.216 0.1110 0.2542 -0.3772 +34401TIP3 H158595 11.649 3.758 0.275 1.4706 1.5827 1.9933 +34401TIP3 H258596 11.769 3.832 0.219 0.1097 2.2969 -0.1426 +34402TIP3 OH258597 1.839 6.346 2.974 -0.1354 0.3591 -0.8013 +34402TIP3 H158598 1.765 6.366 3.031 -0.2262 0.5950 -1.0019 +34402TIP3 H258599 1.836 6.413 2.905 0.1241 0.2300 -0.9411 +34403TIP3 OH258600 8.209 6.427 20.849 0.2395 0.0180 0.4670 +34403TIP3 H158601 8.218 6.351 20.792 0.0123 0.4159 -0.1038 +34403TIP3 H258602 8.293 6.472 20.844 -0.2058 0.7527 -0.5699 +34404TIP3 OH258603 9.517 8.932 3.679 0.6151 0.0637 -0.1670 +34404TIP3 H158604 9.427 8.910 3.701 0.6535 0.8032 0.8222 +34404TIP3 H258605 9.556 8.849 3.651 0.0424 -0.5740 0.8486 +34405TIP3 OH258606 1.099 7.483 22.794 0.5070 -0.1673 -0.0022 +34405TIP3 H158607 1.149 7.451 22.719 0.7039 -0.4922 0.2622 +34405TIP3 H258608 1.161 7.480 22.867 0.1179 -0.5221 0.3191 +34406TIP3 OH258609 1.660 10.461 23.232 0.0205 -0.3734 -0.2125 +34406TIP3 H158610 1.637 10.436 23.143 -2.7121 -0.9504 0.5536 +34406TIP3 H258611 1.706 10.385 23.268 -1.6280 -1.4217 -0.2201 +34407TIP3 OH258612 8.979 2.572 1.245 0.3671 0.1998 -0.2188 +34407TIP3 H158613 8.900 2.622 1.265 0.7589 1.0074 -0.6150 +34407TIP3 H258614 8.953 2.480 1.254 -0.2061 0.4749 1.1497 +34408TIP3 OH258615 8.762 8.065 0.011 -0.1129 0.2606 -0.2001 +34408TIP3 H158616 8.839 8.121 0.008 1.0766 -1.1917 1.1696 +34408TIP3 H258617 8.699 8.112 0.066 0.3054 0.8854 -0.2560 +34409TIP3 OH258618 2.032 6.404 20.363 0.2096 0.4139 0.8050 +34409TIP3 H158619 1.949 6.439 20.395 -0.7203 -0.0086 -1.0638 +34409TIP3 H258620 2.069 6.475 20.310 -0.6376 -0.5446 -1.1800 +34410TIP3 OH258621 8.533 3.759 2.913 -0.0264 -0.0339 0.5659 +34410TIP3 H158622 8.442 3.779 2.932 -0.4796 0.4899 -1.8590 +34410TIP3 H258623 8.551 3.802 2.829 1.1989 -3.4279 -1.1099 +34411TIP3 OH258624 4.705 8.956 2.265 0.7393 0.4669 0.9247 +34411TIP3 H158625 4.799 8.940 2.275 0.4864 -0.6660 1.6052 +34411TIP3 H258626 4.671 8.875 2.227 0.1103 1.0655 0.1865 +34412TIP3 OH258627 0.827 2.999 0.099 0.0285 -0.3625 -0.8670 +34412TIP3 H158628 0.828 3.027 0.008 0.2133 0.3597 -0.6528 +34412TIP3 H258629 0.734 2.985 0.119 -0.0473 -0.1367 -1.0556 +34413TIP3 OH258630 8.270 8.909 2.090 -0.6562 0.0362 0.6540 +34413TIP3 H158631 8.265 8.955 2.006 -0.9766 -1.2327 -0.0425 +34413TIP3 H258632 8.364 8.908 2.111 -0.5028 -0.2010 -0.0141 +34414TIP3 OH258633 5.101 9.392 20.359 -0.0675 0.2950 -0.4314 +34414TIP3 H158634 5.043 9.462 20.388 -0.7722 -0.6476 0.5495 +34414TIP3 H258635 5.059 9.356 20.281 -0.8019 -0.3360 0.2359 +34415TIP3 OH258636 5.886 9.068 4.376 -0.3610 -0.5182 0.1240 +34415TIP3 H158637 5.981 9.083 4.374 -0.2399 -1.2301 0.3103 +34415TIP3 H258638 5.871 9.021 4.458 -1.0594 0.7252 0.7388 +34416TIP3 OH258639 2.363 0.977 21.597 -0.2856 0.0194 -0.2979 +34416TIP3 H158640 2.335 0.950 21.685 -0.3552 3.2073 0.8170 +34416TIP3 H258641 2.414 0.903 21.564 -0.5742 -1.4585 2.2724 +34417TIP3 OH258642 7.889 5.299 1.478 0.2545 -0.4043 -0.2879 +34417TIP3 H158643 7.827 5.237 1.439 2.0457 -2.7860 0.3775 +34417TIP3 H258644 7.891 5.277 1.571 1.4244 0.2283 -0.1406 +34418TIP3 OH258645 1.035 6.178 0.648 -0.4555 0.3128 0.2833 +34418TIP3 H158646 1.010 6.119 0.719 0.0062 1.2087 1.2078 +34418TIP3 H258647 1.124 6.153 0.625 -0.1655 0.8068 0.8522 +34419TIP3 OH258648 9.822 9.163 23.387 0.3870 -0.0862 0.0622 +34419TIP3 H158649 9.863 9.201 23.465 0.3564 -0.2312 0.1512 +34419TIP3 H258650 9.768 9.233 23.351 -0.1023 -0.2080 0.5364 +34420TIP3 OH258651 3.617 7.603 3.838 0.4300 -0.1176 0.0617 +34420TIP3 H158652 3.681 7.620 3.907 -0.9886 -0.9892 1.6672 +34420TIP3 H258653 3.630 7.510 3.817 -0.9480 -0.6049 1.1731 +34421TIP3 OH258654 0.090 6.657 21.946 -0.1289 -0.4311 -0.5582 +34421TIP3 H158655 0.137 6.575 21.960 1.2658 0.5038 0.6446 +34421TIP3 H258656 0.155 6.715 21.906 -0.0549 1.0287 1.5138 +34422TIP3 OH258657 0.919 4.382 19.795 0.1872 0.4203 -0.1698 +34422TIP3 H158658 0.965 4.299 19.784 1.4298 1.1660 -0.6840 +34422TIP3 H258659 0.855 4.384 19.724 0.4141 0.0742 -0.3861 +34423TIP3 OH258660 8.279 3.699 2.112 -0.4977 0.0693 -0.3499 +34423TIP3 H158661 8.317 3.619 2.074 -1.2154 0.7336 -2.5860 +34423TIP3 H258662 8.334 3.770 2.079 -0.9843 0.6641 0.1016 +34424TIP3 OH258663 8.806 4.719 2.417 -0.3146 -0.8671 -0.3194 +34424TIP3 H158664 8.847 4.708 2.503 -1.1487 -0.3936 0.1454 +34424TIP3 H258665 8.803 4.813 2.404 1.4182 -0.9553 -1.6760 +34425TIP3 OH258666 2.258 6.784 21.355 -0.2407 0.8251 0.5451 +34425TIP3 H158667 2.292 6.859 21.404 -0.7146 1.6420 -0.3263 +34425TIP3 H258668 2.188 6.749 21.409 1.8520 -0.8585 2.3482 +34426TIP3 OH258669 0.509 1.869 1.691 0.2668 -0.0168 0.0067 +34426TIP3 H158670 0.468 1.797 1.739 -0.0939 1.0447 1.3464 +34426TIP3 H258671 0.462 1.870 1.607 -1.5706 0.2897 0.9732 +34427TIP3 OH258672 2.075 7.442 0.537 0.1866 -0.2892 -0.0664 +34427TIP3 H158673 2.160 7.405 0.513 0.5332 0.3076 0.2157 +34427TIP3 H258674 2.012 7.400 0.478 0.9357 0.7293 -1.6734 +34428TIP3 OH258675 3.159 8.558 0.035 0.3430 0.2117 -0.5784 +34428TIP3 H158676 3.244 8.553 0.078 -0.9002 0.0948 2.0142 +34428TIP3 H258677 3.121 8.471 0.044 -1.1411 0.9324 0.8146 +34429TIP3 OH258678 8.881 0.627 21.821 0.2789 0.5024 0.0697 +34429TIP3 H158679 8.806 0.616 21.764 0.3028 0.1473 0.1052 +34429TIP3 H258680 8.870 0.560 21.889 -0.1335 1.3816 0.8995 +34430TIP3 OH258681 3.898 5.963 21.358 0.4340 -0.0806 0.0961 +34430TIP3 H158682 3.907 5.945 21.264 -0.1579 -0.5380 0.1235 +34430TIP3 H258683 3.832 5.901 21.388 1.2235 -0.5274 0.9919 +34431TIP3 OH258684 7.476 1.030 22.697 0.1109 0.2400 0.1423 +34431TIP3 H158685 7.437 0.976 22.765 -1.2156 0.0245 -0.7586 +34431TIP3 H258686 7.509 1.107 22.743 -0.4661 -0.0525 1.0625 +34432TIP3 OH258687 9.351 6.125 3.237 -0.6018 0.2949 -0.5034 +34432TIP3 H158688 9.335 6.056 3.173 -1.1130 0.2304 -0.3134 +34432TIP3 H258689 9.271 6.178 3.236 -0.5353 0.4093 -0.0693 +34433TIP3 OH258690 10.840 10.377 2.045 -0.2928 0.1853 0.2077 +34433TIP3 H158691 10.820 10.403 1.955 -1.2393 0.4480 0.4758 +34433TIP3 H258692 10.847 10.282 2.042 -0.1045 0.2107 -0.1846 +34434TIP3 OH258693 5.430 4.627 19.953 -0.2655 -0.3645 0.6705 +34434TIP3 H158694 5.429 4.722 19.954 0.8017 -0.3373 1.9918 +34434TIP3 H258695 5.369 4.603 19.883 -0.8514 1.2636 0.5838 +34435TIP3 OH258696 0.467 4.617 2.080 0.2465 0.3441 -0.0067 +34435TIP3 H158697 0.436 4.528 2.096 3.2004 -0.9718 -0.9138 +34435TIP3 H258698 0.412 4.648 2.007 -2.0858 0.0856 1.5352 +34436TIP3 OH258699 5.321 4.909 23.112 0.4073 0.9564 -0.3161 +34436TIP3 H158700 5.305 4.935 23.022 -0.1330 0.2807 -0.4218 +34436TIP3 H258701 5.271 4.971 23.165 -1.2282 -0.0700 -0.5790 +34437TIP3 OH258702 8.871 6.135 20.274 -0.0482 0.3597 -0.4666 +34437TIP3 H158703 8.900 6.177 20.193 1.4795 0.5769 0.1632 +34437TIP3 H258704 8.799 6.190 20.305 -2.2907 -0.9998 -2.8237 +34438TIP3 OH258705 8.570 10.193 0.233 0.1609 0.0070 0.1785 +34438TIP3 H158706 8.527 10.113 0.263 0.1310 -0.5084 -1.1869 +34438TIP3 H258707 8.609 10.230 0.312 0.0954 -1.2964 0.8443 +34439TIP3 OH258708 4.203 3.508 21.743 0.4528 0.1475 0.3171 +34439TIP3 H158709 4.225 3.592 21.702 -0.0327 0.4413 0.6439 +34439TIP3 H258710 4.108 3.504 21.739 0.5246 -0.9301 -0.7398 +34440TIP3 OH258711 0.786 4.229 2.136 0.0798 -0.3872 0.3424 +34440TIP3 H158712 0.693 4.246 2.126 0.1104 -1.2281 -2.5449 +34440TIP3 H258713 0.796 4.135 2.116 1.7681 0.2914 -2.8077 +34441TIP3 OH258714 2.227 6.095 21.148 -0.5843 0.7729 0.1114 +34441TIP3 H158715 2.146 6.145 21.141 -0.0428 1.4671 -1.8814 +34441TIP3 H258716 2.294 6.161 21.169 -0.3477 0.3935 0.5644 +34442TIP3 OH258717 7.819 7.660 1.690 0.1169 -0.4239 0.4470 +34442TIP3 H158718 7.735 7.670 1.735 0.4875 0.1064 1.0444 +34442TIP3 H258719 7.821 7.568 1.663 0.2861 -1.0398 2.4030 +34443TIP3 OH258720 3.046 5.896 1.946 0.1189 -0.3284 -0.4901 +34443TIP3 H158721 3.121 5.886 1.888 1.0872 -0.0209 0.6809 +34443TIP3 H258722 3.005 5.809 1.946 1.8389 -1.1776 0.6651 +34444TIP3 OH258723 3.487 5.109 1.908 0.4466 -0.5480 -0.2963 +34444TIP3 H158724 3.405 5.124 1.861 1.9371 1.5181 -2.4790 +34444TIP3 H258725 3.543 5.183 1.882 2.2133 -0.5560 2.9997 +34445TIP3 OH258726 5.778 5.750 2.098 0.2894 -0.3888 0.3591 +34445TIP3 H158727 5.813 5.664 2.124 -1.1404 -1.9130 -2.3430 +34445TIP3 H258728 5.687 5.732 2.074 -0.0856 1.9437 -0.1557 +34446TIP3 OH258729 6.919 2.386 1.909 0.0113 -0.4488 -0.2621 +34446TIP3 H158730 6.951 2.313 1.962 1.0197 0.7094 0.8069 +34446TIP3 H258731 6.825 2.371 1.901 -0.0336 -1.1064 1.1729 +34447TIP3 OH258732 7.053 8.336 19.461 -0.2592 -0.2995 -0.7069 +34447TIP3 H158733 7.113 8.277 19.416 -0.7816 -1.0602 -0.4398 +34447TIP3 H258734 7.004 8.279 19.521 -0.9036 0.3753 -0.5709 +34448TIP3 OH258735 7.553 6.628 1.887 -0.4491 0.0850 0.1669 +34448TIP3 H158736 7.537 6.594 1.976 -1.8300 0.9234 0.2652 +34448TIP3 H258737 7.648 6.628 1.879 -0.2991 -0.2728 1.5502 +34449TIP3 OH258738 10.171 2.486 21.140 -0.4426 -0.3253 0.5956 +34449TIP3 H158739 10.233 2.550 21.176 -0.1291 -0.1873 -0.1749 +34449TIP3 H258740 10.093 2.538 21.120 -0.2207 -0.1972 0.0560 +34450TIP3 OH258741 1.309 3.723 3.231 0.1754 -0.1732 0.1645 +34450TIP3 H158742 1.296 3.643 3.281 1.4799 -0.1661 0.5633 +34450TIP3 H258743 1.221 3.751 3.206 -0.2344 -3.4149 -2.7511 +34451TIP3 OH258744 9.686 1.178 21.618 0.0892 0.5341 -0.3226 +34451TIP3 H158745 9.636 1.234 21.558 -1.6845 -0.1882 0.4119 +34451TIP3 H258746 9.646 1.192 21.703 0.3365 -1.0000 0.0782 +34452TIP3 OH258747 2.332 3.340 20.753 -0.2382 0.2699 0.2821 +34452TIP3 H158748 2.307 3.423 20.714 -0.6444 0.3747 0.7503 +34452TIP3 H258749 2.359 3.285 20.679 -0.2120 0.7307 -0.0529 +34453TIP3 OH258750 2.268 9.651 22.069 0.6372 0.4612 0.0669 +34453TIP3 H158751 2.295 9.714 22.136 1.6962 -0.6099 0.6943 +34453TIP3 H258752 2.348 9.633 22.020 -0.1925 1.4798 -1.7560 +34454TIP3 OH258753 6.687 3.822 20.341 0.5391 -0.9657 0.8373 +34454TIP3 H158754 6.704 3.766 20.265 1.2028 0.5273 -0.1651 +34454TIP3 H258755 6.619 3.776 20.390 0.4282 -2.1987 -0.4111 +34455TIP3 OH258756 2.089 1.633 3.574 0.3859 -0.2709 -0.0003 +34455TIP3 H158757 2.127 1.654 3.659 -1.2269 -0.7561 0.8892 +34455TIP3 H258758 1.994 1.643 3.587 -0.0554 -2.3431 -1.1469 +34456TIP3 OH258759 3.932 0.278 18.955 -0.1044 -0.3404 -0.0872 +34456TIP3 H158760 4.028 0.280 18.951 -0.1433 1.0521 -1.7929 +34456TIP3 H258761 3.908 0.358 19.002 -0.4272 0.4493 -1.5288 +34457TIP3 OH258762 6.252 4.893 2.930 -0.3385 -0.0017 -0.1738 +34457TIP3 H158763 6.254 4.808 2.885 0.3577 0.0565 -0.2647 +34457TIP3 H258764 6.286 4.955 2.865 0.7252 0.0723 0.4325 +34458TIP3 OH258765 4.215 9.623 21.859 0.5443 -0.0236 0.9978 +34458TIP3 H158766 4.275 9.687 21.820 -0.0922 1.1026 1.7873 +34458TIP3 H258767 4.191 9.661 21.943 -1.0069 -0.5972 0.8518 +34459TIP3 OH258768 2.333 4.140 21.686 -0.1489 0.0578 -0.5268 +34459TIP3 H158769 2.237 4.141 21.680 -0.1255 1.0021 -0.9836 +34459TIP3 H258770 2.350 4.117 21.778 -0.7660 -1.5528 -0.7772 +34460TIP3 OH258771 8.928 3.013 23.288 0.3148 0.6474 0.3838 +34460TIP3 H158772 8.869 2.967 23.347 1.3206 0.9545 1.6882 +34460TIP3 H258773 8.885 3.097 23.271 0.0141 0.5503 0.6667 +34461TIP3 OH258774 6.650 3.032 3.386 0.0440 0.4774 -0.6998 +34461TIP3 H158775 6.572 2.977 3.390 1.4839 -1.6043 1.0713 +34461TIP3 H258776 6.618 3.118 3.360 -3.2053 0.2709 1.9412 +34462TIP3 OH258777 0.121 8.502 23.482 -0.3668 0.3244 0.3675 +34462TIP3 H158778 0.081 8.557 23.548 -0.9277 -1.1454 1.2912 +34462TIP3 H258779 0.169 8.563 23.425 -0.2897 1.6631 1.8185 +34463TIP3 OH258780 3.564 3.223 20.650 0.8364 0.2068 0.1437 +34463TIP3 H158781 3.553 3.147 20.708 0.0160 1.7232 2.1276 +34463TIP3 H258782 3.483 3.226 20.599 -0.2244 1.0351 1.7737 +34464TIP3 OH258783 2.840 7.550 1.322 0.1003 -0.1468 0.2021 +34464TIP3 H158784 2.804 7.546 1.233 -0.4398 -0.4744 0.4321 +34464TIP3 H258785 2.848 7.458 1.349 0.2466 -0.0488 0.5024 +34465TIP3 OH258786 10.180 1.684 23.453 -0.0561 0.3010 0.0282 +34465TIP3 H158787 10.122 1.707 23.380 -0.5123 -0.0390 0.2796 +34465TIP3 H258788 10.139 1.607 23.493 0.3161 0.3446 0.5016 +34466TIP3 OH258789 3.107 1.210 2.342 -0.2343 -0.4238 -0.1374 +34466TIP3 H158790 3.042 1.170 2.401 0.0540 -0.7429 -0.0308 +34466TIP3 H258791 3.103 1.303 2.361 0.3574 -0.5896 0.9143 +34467TIP3 OH258792 0.775 4.208 3.563 -0.2499 -0.8949 0.2344 +34467TIP3 H158793 0.761 4.291 3.516 -1.3803 -0.7731 0.7473 +34467TIP3 H258794 0.744 4.226 3.652 1.4588 -1.2531 0.9334 +34468TIP3 OH258795 0.151 3.960 3.425 -0.0523 -0.6597 -0.5231 +34468TIP3 H158796 0.063 3.945 3.460 0.4363 0.6286 1.4616 +34468TIP3 H258797 0.137 4.009 3.344 -1.1676 -1.2450 -0.7072 +34469TIP3 OH258798 4.646 8.846 22.433 0.4135 -0.3998 0.2117 +34469TIP3 H158799 4.649 8.923 22.377 1.6541 -0.6506 -0.1106 +34469TIP3 H258800 4.707 8.866 22.505 0.3549 -0.8622 0.3962 +34470TIP3 OH258801 4.393 10.673 23.046 0.4369 0.3927 0.0585 +34470TIP3 H158802 4.384 10.633 22.959 1.6699 1.7901 -0.7580 +34470TIP3 H258803 4.465 10.625 23.087 2.0406 1.7925 -0.9903 +34471TIP3 OH258804 6.872 8.423 4.087 -0.5997 0.3036 0.5906 +34471TIP3 H158805 6.843 8.350 4.141 -1.6018 0.0087 -0.3119 +34471TIP3 H258806 6.819 8.417 4.007 -0.2341 1.6165 0.2147 +34472TIP3 OH258807 0.248 2.347 20.515 -0.5865 0.1073 0.3040 +34472TIP3 H158808 0.333 2.356 20.472 1.1685 1.8696 3.6963 +34472TIP3 H258809 0.194 2.417 20.477 0.8311 1.5253 0.8118 +34473TIP3 OH258810 2.441 4.369 22.198 0.5365 0.0984 0.3663 +34473TIP3 H158811 2.500 4.336 22.131 2.1625 -0.9978 2.2111 +34473TIP3 H258812 2.476 4.456 22.219 -0.2765 0.6510 -0.5325 +34474TIP3 OH258813 10.729 3.649 22.096 0.1829 -0.5069 -0.3416 +34474TIP3 H158814 10.715 3.622 22.187 -0.7270 1.9561 0.3292 +34474TIP3 H258815 10.666 3.598 22.046 -0.9843 -0.1672 0.7368 +34475TIP3 OH258816 2.839 0.649 3.918 -0.3488 -0.7837 -0.1179 +34475TIP3 H158817 2.783 0.683 3.987 1.0891 1.2234 0.1333 +34475TIP3 H258818 2.824 0.708 3.844 0.0800 -1.3246 -0.6465 +34476TIP3 OH258819 6.532 2.776 21.156 -0.2070 -0.1793 0.3213 +34476TIP3 H158820 6.534 2.729 21.239 -0.7952 0.3896 0.6669 +34476TIP3 H258821 6.506 2.865 21.179 -0.1955 0.0348 -0.4509 +34477TIP3 OH258822 3.178 8.613 0.391 0.1016 0.0394 0.5061 +34477TIP3 H158823 3.179 8.548 0.462 1.5658 -2.4470 -1.5951 +34477TIP3 H258824 3.111 8.581 0.331 -2.5021 3.1508 1.4808 +34478TIP3 OH258825 9.247 6.830 21.907 0.1675 -0.0865 0.0279 +34478TIP3 H158826 9.191 6.894 21.863 0.2582 -0.5880 -0.8416 +34478TIP3 H258827 9.186 6.773 21.953 -0.1365 -1.1673 -1.6335 +34479TIP3 OH258828 10.409 7.805 21.244 -0.2524 0.4731 0.2768 +34479TIP3 H158829 10.492 7.767 21.272 -0.6498 -1.3912 -0.8908 +34479TIP3 H258830 10.344 7.771 21.305 -0.5289 -0.3045 -0.4302 +34480TIP3 OH258831 1.546 9.021 21.684 -0.3083 0.4602 0.7779 +34480TIP3 H158832 1.484 9.080 21.639 0.0128 0.5843 0.4932 +34480TIP3 H258833 1.496 8.941 21.698 0.3212 -0.5912 -2.2031 +34481TIP3 OH258834 4.614 7.060 2.085 -0.2047 -0.2272 -0.4653 +34481TIP3 H158835 4.661 6.978 2.098 -0.6007 -0.2095 1.2983 +34481TIP3 H258836 4.608 7.069 1.990 2.7272 -0.5589 -0.7688 +34482TIP3 OH258837 11.187 0.372 1.452 -0.1671 -0.1768 -0.4992 +34482TIP3 H158838 11.130 0.398 1.380 -0.6254 1.1516 0.3012 +34482TIP3 H258839 11.144 0.296 1.491 -0.7153 0.0213 -0.7056 +34483TIP3 OH258840 3.865 1.838 3.371 -0.3975 0.0552 -0.2984 +34483TIP3 H158841 3.856 1.751 3.332 1.6451 0.0467 -0.8242 +34483TIP3 H258842 3.930 1.827 3.440 -0.3301 1.1074 -0.1781 +34484TIP3 OH258843 4.697 6.823 0.878 -0.0505 -0.1635 0.4271 +34484TIP3 H158844 4.745 6.758 0.929 -0.3482 0.2835 1.2972 +34484TIP3 H258845 4.642 6.869 0.942 0.5731 1.3247 -0.0539 +34485TIP3 OH258846 4.891 7.131 23.027 0.0961 -0.1388 -0.6821 +34485TIP3 H158847 4.947 7.066 22.985 0.8864 0.8493 -1.2009 +34485TIP3 H258848 4.933 7.149 23.111 -0.1050 -0.2867 -0.5512 +34486TIP3 OH258849 6.984 11.331 21.185 0.6136 -0.3920 -0.3895 +34486TIP3 H158850 7.016 11.279 21.259 0.1043 0.3699 0.3861 +34486TIP3 H258851 7.061 11.347 21.131 0.8930 -1.4082 -0.3115 +34487TIP3 OH258852 3.127 2.986 2.812 0.1453 -0.7971 0.0223 +34487TIP3 H158853 3.081 3.070 2.813 -0.2863 -1.0368 -0.0396 +34487TIP3 H258854 3.163 2.978 2.901 0.7858 -0.2183 -0.1739 +34488TIP3 OH258855 2.065 8.719 2.782 -0.8042 -0.2364 0.5588 +34488TIP3 H158856 2.160 8.710 2.787 -0.8576 -1.6690 -0.4165 +34488TIP3 H258857 2.051 8.787 2.715 -0.4522 -1.1819 -0.5112 +34489TIP3 OH258858 3.805 7.558 21.745 1.2016 -0.0470 0.4773 +34489TIP3 H158859 3.886 7.529 21.786 0.5486 -2.9413 -0.0551 +34489TIP3 H258860 3.829 7.577 21.655 1.4902 0.3275 0.6285 +34490TIP3 OH258861 4.331 5.537 19.846 -0.1134 0.4723 -0.0351 +34490TIP3 H158862 4.332 5.622 19.890 0.6676 1.7355 -2.3133 +34490TIP3 H258863 4.344 5.558 19.753 1.2793 -2.2284 -0.5484 +34491TIP3 OH258864 8.597 7.435 20.514 0.1937 0.0298 0.4289 +34491TIP3 H158865 8.503 7.432 20.531 -0.0321 1.8442 -0.3190 +34491TIP3 H258866 8.605 7.449 20.420 1.2223 -0.0899 0.4796 +34492TIP3 OH258867 10.750 3.308 22.730 -0.7694 0.0314 -0.2431 +34492TIP3 H158868 10.708 3.240 22.678 -1.1653 -0.5301 0.7932 +34492TIP3 H258869 10.779 3.263 22.810 0.8672 0.6202 -0.4689 +34493TIP3 OH258870 4.954 11.026 2.867 -0.3487 -0.7117 0.0274 +34493TIP3 H158871 5.002 11.035 2.785 0.1406 -0.4713 0.3375 +34493TIP3 H258872 5.019 10.995 2.930 -0.5261 -0.1025 0.5173 +34494TIP3 OH258873 3.919 -0.016 0.577 0.2457 0.2338 0.4105 +34494TIP3 H158874 3.862 0.056 0.552 -0.5870 -0.8759 -1.0602 +34494TIP3 H258875 3.967 -0.038 0.498 -1.6437 -2.6688 -0.0959 +34495TIP3 OH258876 4.995 4.432 19.823 -0.4957 0.5177 -0.3027 +34495TIP3 H158877 5.019 4.435 19.730 -1.2381 -0.2016 -0.5321 +34495TIP3 H258878 4.990 4.339 19.844 1.1562 0.6621 0.8835 +34496TIP3 OH258879 4.348 1.841 23.267 -0.3852 -0.3528 -0.2977 +34496TIP3 H158880 4.322 1.816 23.356 0.4247 1.3883 0.4661 +34496TIP3 H258881 4.437 1.807 23.258 0.2159 1.0002 0.2566 +34497TIP3 OH258882 4.803 2.009 1.310 0.1842 0.1230 -0.4944 +34497TIP3 H158883 4.881 2.042 1.354 -0.6414 2.0351 -0.3331 +34497TIP3 H258884 4.763 2.087 1.271 -1.0837 -0.9624 -1.4590 +34498TIP3 OH258885 7.826 4.112 1.161 0.0772 -0.0472 -0.6725 +34498TIP3 H158886 7.898 4.093 1.102 1.1128 0.6013 0.3273 +34498TIP3 H258887 7.790 4.195 1.129 -0.2291 -0.3746 -1.1767 +34499TIP3 OH258888 5.608 8.429 1.075 0.3896 -0.2110 -0.4764 +34499TIP3 H158889 5.622 8.502 1.015 0.9944 1.6939 1.8505 +34499TIP3 H258890 5.696 8.401 1.101 0.1309 -0.3858 0.2409 +34500TIP3 OH258891 9.622 9.519 3.316 0.1482 -0.4325 -0.7244 +34500TIP3 H158892 9.567 9.511 3.239 -0.0228 -3.0509 -0.4388 +34500TIP3 H258893 9.672 9.437 3.318 -0.4068 -0.8326 2.3199 +34501TIP3 OH258894 9.447 10.012 1.283 0.2257 -0.1758 0.0200 +34501TIP3 H158895 9.489 9.993 1.366 0.7949 0.4636 -0.1169 +34501TIP3 H258896 9.415 9.927 1.252 0.5542 -0.5087 0.5881 +34502TIP3 OH258897 4.206 3.310 3.431 0.3547 -0.1937 -0.0289 +34502TIP3 H158898 4.266 3.347 3.497 -0.6271 -1.6236 1.7684 +34502TIP3 H258899 4.119 3.333 3.463 -0.2186 -2.4165 0.2147 +34503TIP3 OH258900 0.034 5.219 21.794 -0.1737 -0.2007 0.3599 +34503TIP3 H158901 -0.015 5.273 21.732 0.4456 0.5599 0.5159 +34503TIP3 H258902 0.062 5.143 21.743 2.8338 1.7494 -1.1788 +34504TIP3 OH258903 4.123 4.545 21.992 0.1258 0.4542 0.0053 +34504TIP3 H158904 4.155 4.632 21.969 -0.8117 0.6001 -0.8484 +34504TIP3 H258905 4.199 4.499 22.025 0.8874 1.2408 -0.6095 +34505TIP3 OH258906 1.751 9.877 1.380 0.0729 -0.3260 0.2984 +34505TIP3 H158907 1.747 9.786 1.351 -1.0242 -0.6146 1.2721 +34505TIP3 H258908 1.776 9.873 1.472 -1.4674 0.2335 0.7764 +34506TIP3 OH258909 9.908 2.333 22.428 0.3735 -0.1972 -0.2155 +34506TIP3 H158910 9.923 2.387 22.351 0.8052 -1.3890 -0.9864 +34506TIP3 H258911 9.978 2.357 22.489 -0.1681 0.9888 -0.0513 +34507TIP3 OH258912 2.838 9.367 21.502 0.0250 -0.3695 0.2116 +34507TIP3 H158913 2.836 9.378 21.597 -0.9758 0.9102 0.0702 +34507TIP3 H258914 2.921 9.405 21.475 -0.0600 0.0188 0.4947 +34508TIP3 OH258915 8.424 7.169 20.157 0.3644 -0.4717 0.4362 +34508TIP3 H158916 8.340 7.212 20.139 -0.0076 -1.1276 0.5630 +34508TIP3 H258917 8.400 7.082 20.190 1.0134 0.2198 2.9711 +34509TIP3 OH258918 1.731 8.645 23.014 0.4706 -0.0825 0.6596 +34509TIP3 H158919 1.747 8.740 23.010 1.8006 -0.2994 0.4919 +34509TIP3 H258920 1.807 8.606 22.972 -0.6571 -1.1967 -0.4171 +34510TIP3 OH258921 7.783 0.960 3.510 0.4289 -0.3435 -0.5151 +34510TIP3 H158922 7.803 0.880 3.558 0.4912 -0.3465 -0.5465 +34510TIP3 H258923 7.687 0.961 3.504 0.4149 -2.6863 -4.2745 +34511TIP3 OH258924 1.447 1.102 3.169 0.0880 -0.0026 0.0837 +34511TIP3 H158925 1.448 1.136 3.080 1.0101 0.0063 0.0861 +34511TIP3 H258926 1.354 1.102 3.194 -0.0015 2.1163 -0.0529 +34512TIP3 OH258927 2.516 1.282 3.230 0.8575 0.1251 0.1090 +34512TIP3 H158928 2.552 1.193 3.227 -0.1775 -0.3002 0.0206 +34512TIP3 H258929 2.429 1.272 3.270 1.0551 1.2114 0.8653 +34513TIP3 OH258930 1.495 2.253 20.817 -0.3682 -0.7404 0.2756 +34513TIP3 H158931 1.577 2.221 20.855 -0.8088 -1.5644 0.5722 +34513TIP3 H258932 1.500 2.230 20.725 -0.5778 -1.4805 0.4410 +34514TIP3 OH258933 7.620 7.795 0.277 -0.0410 0.2380 0.4611 +34514TIP3 H158934 7.595 7.885 0.301 1.7853 0.7537 0.5523 +34514TIP3 H258935 7.551 7.741 0.316 -1.1847 1.5895 0.4033 +34515TIP3 OH258936 1.360 3.756 19.354 0.4101 -0.0929 -0.3185 +34515TIP3 H158937 1.381 3.706 19.275 2.8297 2.0621 -1.1615 +34515TIP3 H258938 1.280 3.805 19.331 -0.8477 -1.9645 -0.1531 +34516TIP3 OH258939 11.395 0.446 3.323 1.0796 0.4843 0.2221 +34516TIP3 H158940 11.426 0.356 3.329 0.5938 0.3153 0.2047 +34516TIP3 H258941 11.468 0.494 3.282 1.4174 0.1440 0.4151 +34517TIP3 OH258942 2.371 8.194 22.037 -0.1641 0.2448 -0.4367 +34517TIP3 H158943 2.293 8.139 22.042 -0.0207 0.0605 -0.1941 +34517TIP3 H258944 2.343 8.279 22.070 -0.4420 0.3794 -1.0163 +34518TIP3 OH258945 1.916 5.929 22.648 0.1559 -0.2644 0.0404 +34518TIP3 H158946 1.846 5.881 22.604 -1.4725 2.4548 -0.6296 +34518TIP3 H258947 1.950 5.988 22.580 0.6269 0.9431 1.2781 +34519TIP3 OH258948 0.554 7.591 2.964 -0.2458 -0.3380 1.0328 +34519TIP3 H158949 0.611 7.667 2.975 -0.4177 0.1693 -1.1396 +34519TIP3 H258950 0.572 7.560 2.875 -0.8707 -2.2818 1.5329 +34520TIP3 OH258951 9.338 1.176 21.897 -0.3059 0.0039 -0.2364 +34520TIP3 H158952 9.257 1.222 21.876 -0.6628 -1.1632 -1.4973 +34520TIP3 H258953 9.341 1.175 21.993 -0.1065 2.9044 -0.1157 +34521TIP3 OH258954 4.374 2.188 22.919 0.0742 0.0274 -0.1333 +34521TIP3 H158955 4.465 2.212 22.937 -0.3263 0.9988 0.6469 +34521TIP3 H258956 4.373 2.092 22.925 1.2312 -0.0631 -1.0848 +34522TIP3 OH258957 8.951 4.623 23.301 -0.1254 0.2405 0.1559 +34522TIP3 H158958 9.038 4.635 23.339 -0.4570 0.4771 0.8591 +34522TIP3 H258959 8.921 4.540 23.337 1.0624 -1.4903 -2.5648 +34523TIP3 OH258960 11.541 10.963 0.931 0.0920 -0.0288 0.0071 +34523TIP3 H158961 11.611 11.024 0.906 0.7040 -1.1441 -1.1638 +34523TIP3 H258962 11.528 10.909 0.852 -1.0622 -0.7979 0.7040 +34524TIP3 OH258963 4.980 4.828 19.744 0.0875 0.0586 -0.2637 +34524TIP3 H158964 5.063 4.853 19.702 -0.9325 0.8478 -1.8981 +34524TIP3 H258965 4.931 4.784 19.675 -1.0742 0.0530 0.5447 +34525TIP3 OH258966 2.149 10.673 1.367 -0.3928 0.2398 0.0192 +34525TIP3 H158967 2.144 10.670 1.272 -0.0983 -2.8794 -0.0188 +34525TIP3 H258968 2.083 10.609 1.396 0.7567 -0.2062 1.8095 +34526TIP3 OH258969 11.039 8.280 4.133 -0.2075 0.1910 -0.0741 +34526TIP3 H158970 11.004 8.243 4.214 1.2634 -0.6022 0.2316 +34526TIP3 H258971 10.980 8.352 4.112 -0.6591 0.3675 1.6615 +34527TIP3 OH258972 0.021 9.666 2.181 0.5294 -0.3118 -0.1610 +34527TIP3 H158973 0.087 9.652 2.250 0.1557 0.0394 0.2770 +34527TIP3 H258974 0.072 9.688 2.103 0.9204 0.4323 0.2878 +34528TIP3 OH258975 11.338 3.007 2.492 -0.6376 0.0586 -1.5849 +34528TIP3 H158976 11.365 2.952 2.418 -1.1965 0.2918 -1.9650 +34528TIP3 H258977 11.244 3.016 2.482 -0.9069 -0.9342 -0.1404 +34529TIP3 OH258978 0.318 5.964 20.775 -0.3362 0.1082 -0.1082 +34529TIP3 H158979 0.297 5.906 20.849 0.6890 -1.9016 -1.3207 +34529TIP3 H258980 0.243 5.958 20.717 0.3022 -1.0685 -0.8425 +34530TIP3 OH258981 1.308 0.115 3.768 0.1800 0.2907 -0.2082 +34530TIP3 H158982 1.283 0.204 3.742 0.5682 0.5493 0.2706 +34530TIP3 H258983 1.234 0.082 3.818 -0.2072 0.1205 -0.8846 +34531TIP3 OH258984 4.872 8.119 1.319 -0.5196 0.1729 -0.2350 +34531TIP3 H158985 4.814 8.173 1.373 0.7362 0.1164 1.2224 +34531TIP3 H258986 4.903 8.051 1.378 0.8696 0.0663 -1.0505 +34532TIP3 OH258987 0.239 2.782 1.272 0.0345 -0.0373 0.0342 +34532TIP3 H158988 0.153 2.766 1.310 -0.2455 0.5571 -0.3446 +34532TIP3 H258989 0.228 2.763 1.179 0.4589 -0.4927 0.0705 +34533TIP3 OH258990 8.306 1.181 1.065 -0.0387 0.4078 -0.0405 +34533TIP3 H158991 8.347 1.115 1.010 -1.4154 0.9030 -1.7421 +34533TIP3 H258992 8.212 1.168 1.054 -0.4357 -0.2175 3.1642 +34534TIP3 OH258993 4.422 6.192 21.687 0.1207 -0.6708 0.4983 +34534TIP3 H158994 4.451 6.262 21.628 0.9857 -1.4374 -0.0163 +34534TIP3 H258995 4.411 6.116 21.630 1.1255 -1.4750 1.3360 +34535TIP3 OH258996 9.259 1.248 22.466 0.0835 -0.5896 0.2111 +34535TIP3 H158997 9.197 1.208 22.405 -0.5400 -0.2744 0.6338 +34535TIP3 H258998 9.268 1.338 22.436 -0.6823 -0.2637 0.9221 +34536TIP3 OH258999 0.608 10.279 21.479 0.0897 0.3171 0.0237 +34536TIP3 H159000 0.580 10.199 21.523 3.7336 -1.5993 -0.7813 +34536TIP3 H259001 0.674 10.316 21.537 -0.5211 2.0259 -0.3105 +34537TIP3 OH259002 11.115 7.801 3.002 -0.1228 0.2379 0.6179 +34537TIP3 H159003 11.062 7.799 3.081 -0.1866 0.4602 0.5808 +34537TIP3 H259004 11.071 7.742 2.941 -1.3239 1.7524 -0.0453 +34538TIP3 OH259005 2.275 3.998 4.047 0.6240 -0.1236 0.6035 +34538TIP3 H159006 2.227 4.060 4.101 -0.3667 -0.1231 -0.2397 +34538TIP3 H259007 2.288 4.044 3.964 0.1283 -0.9293 0.0672 +34539TIP3 OH259008 0.441 11.662 1.684 -0.1202 -0.4070 0.0892 +34539TIP3 H159009 0.408 11.749 1.661 1.0094 0.0854 0.2900 +34539TIP3 H259010 0.448 11.663 1.780 -0.7886 -0.9815 0.1548 +34540TIP3 OH259011 4.144 3.568 3.261 -0.1051 0.1096 -0.5931 +34540TIP3 H159012 4.191 3.519 3.194 1.4804 -0.2301 0.7113 +34540TIP3 H259013 4.208 3.632 3.293 -0.3255 -0.6279 1.5068 +34541TIP3 OH259014 5.368 3.285 22.860 -0.0406 0.0759 -0.6544 +34541TIP3 H159015 5.398 3.375 22.868 -0.3411 0.3234 -1.9981 +34541TIP3 H259016 5.273 3.292 22.849 -0.1658 -0.4630 0.0274 +34542TIP3 OH259017 2.437 6.938 3.610 -0.5140 -0.3620 -0.3251 +34542TIP3 H159018 2.379 6.970 3.679 -2.8172 -2.2922 -1.2282 +34542TIP3 H259019 2.412 6.988 3.532 -1.4229 -1.5800 -0.8456 +34543TIP3 OH259020 3.229 10.768 1.842 -0.3249 0.6811 0.2068 +34543TIP3 H159021 3.201 10.799 1.756 0.4391 2.5224 0.5847 +34543TIP3 H259022 3.191 10.830 1.904 0.1560 0.0895 1.1201 +34544TIP3 OH259023 2.070 4.970 2.519 0.4657 -0.7630 0.7577 +34544TIP3 H159024 2.078 4.888 2.470 2.7600 -0.0827 -0.1555 +34544TIP3 H259025 2.049 5.036 2.453 1.9380 -0.1135 0.8878 +34545TIP3 OH259026 0.147 7.588 2.479 -0.3733 0.3302 0.2655 +34545TIP3 H159027 0.111 7.648 2.415 2.1236 -1.5175 -3.2140 +34545TIP3 H259028 0.215 7.638 2.524 -0.1051 0.8572 -0.7119 +34546TIP3 OH259029 11.558 6.063 20.064 -0.0623 -0.3386 -0.2424 +34546TIP3 H159030 11.496 6.052 20.137 3.3913 -5.0570 2.5757 +34546TIP3 H259031 11.527 6.001 19.998 -1.4569 1.6993 -1.6192 +34547TIP3 OH259032 2.926 5.187 21.055 0.1816 -0.1817 -0.5883 +34547TIP3 H159033 2.907 5.263 21.110 0.5402 -1.0997 0.8593 +34547TIP3 H259034 2.846 5.174 21.004 -2.5414 -2.5927 3.6966 +34548TIP3 OH259035 11.058 0.045 3.029 0.1753 0.0357 0.1628 +34548TIP3 H159036 11.126 0.098 3.070 0.2131 0.8367 -0.9241 +34548TIP3 H259037 10.999 0.022 3.101 0.1740 1.5168 0.6545 +34549TIP3 OH259038 8.415 3.158 1.597 0.9530 -0.3530 0.6993 +34549TIP3 H159039 8.482 3.116 1.543 -0.8532 -1.6201 -0.6767 +34549TIP3 H259040 8.334 3.151 1.545 -0.8284 -1.3274 3.4040 +34550TIP3 OH259041 8.826 4.582 3.245 -0.3794 -0.0958 0.1004 +34550TIP3 H159042 8.834 4.673 3.274 -0.4037 -0.1539 0.2903 +34550TIP3 H259043 8.732 4.565 3.245 -0.3842 -0.0627 -0.1148 +34551TIP3 OH259044 6.088 0.333 0.816 0.4744 -0.3514 0.0962 +34551TIP3 H159045 6.140 0.287 0.750 0.4041 -1.2439 0.6513 +34551TIP3 H259046 6.010 0.278 0.827 0.4325 -0.1512 0.8318 +34552TIP3 OH259047 8.077 5.228 22.592 0.0846 0.0042 -0.1796 +34552TIP3 H159048 7.987 5.251 22.615 -0.2587 -1.1468 -0.2815 +34552TIP3 H259049 8.101 5.288 22.522 -1.0185 -0.4040 -0.9352 +34553TIP3 OH259050 4.432 3.531 23.543 -0.1075 0.3690 0.0906 +34553TIP3 H159051 4.389 3.488 23.468 -1.2604 -0.8038 1.3708 +34553TIP3 H259052 4.525 3.518 23.527 -0.3762 -1.1567 -0.4481 +34554TIP3 OH259053 10.413 8.001 20.611 -0.2434 -0.2757 -0.1786 +34554TIP3 H159054 10.371 7.935 20.666 0.7141 1.3018 2.6506 +34554TIP3 H259055 10.358 8.079 20.621 2.5343 1.5750 2.8864 +34555TIP3 OH259056 5.925 5.065 0.652 -0.5877 0.6273 -0.0075 +34555TIP3 H159057 5.935 4.998 0.585 4.3279 -2.0957 2.8050 +34555TIP3 H259058 5.951 5.146 0.609 -0.6276 -0.3898 -2.0849 +34556TIP3 OH259059 8.603 6.095 22.052 -0.2903 0.2551 0.3569 +34556TIP3 H159060 8.624 6.129 22.138 -0.0948 4.3544 -1.0892 +34556TIP3 H259061 8.509 6.112 22.041 -0.3426 -0.3387 -0.2022 +34557TIP3 OH259062 4.283 5.049 0.482 -0.0313 0.0217 -0.2521 +34557TIP3 H159063 4.250 5.047 0.392 0.5478 0.2844 -0.4698 +34557TIP3 H259064 4.347 5.119 0.483 0.4439 -0.4108 0.2024 +34558TIP3 OH259065 11.401 3.015 19.224 -0.4757 0.3946 -0.1866 +34558TIP3 H159066 11.380 3.027 19.316 0.1671 -0.9872 0.1557 +34558TIP3 H259067 11.328 2.965 19.188 -1.0217 1.4457 -0.5937 +34559TIP3 OH259068 3.122 3.173 19.145 0.2992 -0.1624 -0.5565 +34559TIP3 H159069 3.052 3.219 19.191 1.1201 1.3101 -0.7329 +34559TIP3 H259070 3.095 3.175 19.053 -1.3538 -3.1259 -0.2690 +34560TIP3 OH259071 6.548 1.673 21.813 -0.1167 -0.0794 0.0295 +34560TIP3 H159072 6.510 1.756 21.784 -0.9865 -0.6200 -0.4247 +34560TIP3 H259073 6.610 1.650 21.744 2.6507 1.7998 1.7177 +34561TIP3 OH259074 2.655 8.193 22.890 -0.0823 0.0122 -0.3024 +34561TIP3 H159075 2.570 8.233 22.910 0.1323 0.2761 0.0914 +34561TIP3 H259076 2.711 8.218 22.963 0.1459 -0.7512 -0.2038 +34562TIP3 OH259077 10.947 0.455 0.071 0.0777 -0.5573 0.4052 +34562TIP3 H159078 10.992 0.415 -0.003 1.1204 -1.3015 1.4059 +34562TIP3 H259079 10.878 0.509 0.031 -0.7551 -2.5410 -1.0350 +34563TIP3 OH259080 0.903 4.579 18.845 0.6897 0.1696 -0.0858 +34563TIP3 H159081 0.809 4.574 18.864 0.7319 -1.9733 -0.2777 +34563TIP3 H259082 0.938 4.494 18.871 2.3914 0.5108 -1.0937 +34564TIP3 OH259083 8.342 6.434 1.889 0.7482 -0.3785 0.7798 +34564TIP3 H159084 8.377 6.348 1.909 0.4786 -0.8672 -0.7054 +34564TIP3 H259085 8.247 6.425 1.900 0.8846 0.4546 3.0723 +34565TIP3 OH259086 1.379 1.722 1.479 0.3278 -0.2485 -0.5575 +34565TIP3 H159087 1.381 1.763 1.392 -0.9163 4.0534 1.1965 +34565TIP3 H259088 1.470 1.723 1.509 0.3695 1.0990 -0.6787 +34566TIP3 OH259089 1.991 11.137 20.163 0.3010 -0.5463 0.0942 +34566TIP3 H159090 1.903 11.172 20.151 1.0203 2.1927 1.9127 +34566TIP3 H259091 2.009 11.148 20.256 2.4936 -1.2494 -0.1943 +34567TIP3 OH259092 6.317 4.996 22.221 -0.2321 0.0405 -0.4283 +34567TIP3 H159093 6.254 4.932 22.188 -0.0511 0.9635 -2.7396 +34567TIP3 H259094 6.277 5.081 22.202 0.2470 0.6362 1.1168 +34568TIP3 OH259095 8.703 8.657 21.909 0.1760 0.1744 -0.1133 +34568TIP3 H159096 8.663 8.575 21.878 -1.8116 1.5672 -1.5128 +34568TIP3 H259097 8.653 8.679 21.988 1.5483 -0.5343 1.0049 +34569TIP3 OH259098 9.730 1.969 3.885 0.3710 0.1607 0.4813 +34569TIP3 H159099 9.652 1.956 3.939 1.0924 -1.3813 1.2323 +34569TIP3 H259100 9.774 2.045 3.923 -1.3426 1.8106 -0.7066 +34570TIP3 OH259101 6.798 3.368 3.119 0.5690 0.0467 0.0977 +34570TIP3 H159102 6.889 3.390 3.096 0.7199 0.0423 0.6806 +34570TIP3 H259103 6.800 3.273 3.132 0.8891 0.2677 1.8695 +34571TIP3 OH259104 0.536 9.281 21.869 0.1790 -0.3082 0.1416 +34571TIP3 H159105 0.627 9.294 21.842 0.2428 -1.0972 -0.0460 +34571TIP3 H259106 0.496 9.234 21.795 0.4828 -2.9906 1.5740 +34572TIP3 OH259107 5.338 1.635 22.430 -0.6458 0.2374 -0.3405 +34572TIP3 H159108 5.379 1.611 22.347 -1.1062 -0.4522 -0.3752 +34572TIP3 H259109 5.378 1.576 22.494 0.5535 1.5264 0.1526 +34573TIP3 OH259110 9.016 9.253 2.628 0.1327 0.6143 -0.0877 +34573TIP3 H159111 9.089 9.298 2.671 1.8107 -1.2466 -0.8657 +34573TIP3 H259112 8.976 9.320 2.572 0.2961 2.0483 1.4317 +34574TIP3 OH259113 1.013 8.871 21.445 -0.1318 0.5564 -0.2511 +34574TIP3 H159114 1.005 8.955 21.401 2.8083 0.5615 -0.9783 +34574TIP3 H259115 1.089 8.830 21.404 -0.3769 -1.6799 1.3546 +34575TIP3 OH259116 7.819 7.942 1.951 0.2611 -0.2260 -0.4125 +34575TIP3 H159117 7.878 7.897 2.011 -0.8227 -2.1452 -0.6880 +34575TIP3 H259118 7.772 7.872 1.906 -1.6327 1.1817 -0.7926 +34576TIP3 OH259119 4.290 7.960 21.479 0.0696 -0.4244 -0.0084 +34576TIP3 H159120 4.325 8.015 21.549 1.1447 -1.6551 0.4582 +34576TIP3 H259121 4.252 7.885 21.525 1.1282 -1.4398 -0.7273 +34577TIP3 OH259122 6.495 5.887 0.760 -0.4894 -0.8429 0.1142 +34577TIP3 H159123 6.402 5.862 0.755 -0.4817 -1.0060 0.6873 +34577TIP3 H259124 6.495 5.971 0.806 -0.4018 -0.4857 -0.5253 +34578TIP3 OH259125 4.172 2.029 0.868 0.1658 0.2528 0.2435 +34578TIP3 H159126 4.205 1.939 0.874 -0.3608 0.1305 1.8930 +34578TIP3 H259127 4.149 2.040 0.775 1.8521 -0.7066 -0.3242 +34579TIP3 OH259128 3.311 7.515 22.673 -0.3326 0.0447 -0.3192 +34579TIP3 H159129 3.368 7.591 22.664 -1.1262 0.5733 -1.0109 +34579TIP3 H259130 3.225 7.545 22.644 -0.6745 -1.0977 -0.5588 +34580TIP3 OH259131 10.730 8.842 2.876 -0.2161 -0.9955 0.4869 +34580TIP3 H159132 10.659 8.902 2.854 -1.4984 -1.5547 2.7450 +34580TIP3 H259133 10.804 8.873 2.824 -1.8565 0.1058 -1.3521 +34581TIP3 OH259134 0.109 1.955 0.508 0.5761 -0.2923 -0.7266 +34581TIP3 H159135 0.203 1.965 0.521 0.2052 2.2346 0.7600 +34581TIP3 H259136 0.075 1.936 0.596 -0.2318 -2.2959 -1.4266 +34582TIP3 OH259137 2.374 0.437 20.309 -0.3861 -0.0216 -0.3692 +34582TIP3 H159138 2.411 0.396 20.231 -1.3288 -1.3566 -0.1488 +34582TIP3 H259139 2.421 0.520 20.318 1.3437 -0.9019 -1.0271 +34583TIP3 OH259140 1.276 6.214 1.311 0.0944 -0.0522 -0.1225 +34583TIP3 H159141 1.217 6.279 1.350 -1.3337 -0.9728 -0.6813 +34583TIP3 H259142 1.363 6.243 1.338 -0.5134 1.8942 -0.0677 +34584TIP3 OH259143 9.544 2.027 20.325 -0.0525 0.2279 -0.6769 +34584TIP3 H159144 9.575 1.937 20.318 1.5462 0.7009 -0.1901 +34584TIP3 H259145 9.465 2.022 20.379 2.8401 -0.4460 4.1505 +34585TIP3 OH259146 7.860 1.561 1.400 -0.0676 0.4993 0.1096 +34585TIP3 H159147 7.791 1.612 1.357 0.2051 1.0235 0.2820 +34585TIP3 H259148 7.871 1.603 1.486 0.7306 0.6635 -0.0682 +34586TIP3 OH259149 0.413 8.640 0.611 0.1323 -0.2928 1.2472 +34586TIP3 H159150 0.401 8.715 0.668 -0.5166 -0.1256 0.8980 +34586TIP3 H259151 0.367 8.568 0.655 0.4316 -0.3974 1.3935 +34587TIP3 OH259152 10.561 0.083 0.239 0.0902 0.5000 0.4392 +34587TIP3 H159153 10.607 0.152 0.287 0.0527 0.6888 0.2119 +34587TIP3 H259154 10.479 0.071 0.287 -0.0560 0.8606 0.2880 +34588TIP3 OH259155 4.035 7.041 22.629 0.7441 0.3239 -0.2195 +34588TIP3 H159156 4.090 6.969 22.597 -0.0988 -0.3201 -0.2503 +34588TIP3 H259157 3.949 7.001 22.642 -0.1458 1.6634 -1.6672 +34589TIP3 OH259158 3.929 3.791 19.423 -0.4993 -0.1153 1.1491 +34589TIP3 H159159 3.958 3.760 19.337 -0.5658 1.2146 0.6174 +34589TIP3 H259160 3.835 3.807 19.412 -0.4204 0.4884 1.3299 +34590TIP3 OH259161 2.833 2.325 0.531 0.2428 0.2299 -0.1545 +34590TIP3 H159162 2.917 2.286 0.505 0.7977 0.8613 0.6357 +34590TIP3 H259163 2.784 2.334 0.449 1.5470 1.2453 -0.8524 +34591TIP3 OH259164 10.229 7.066 3.716 0.5623 0.3343 -0.1563 +34591TIP3 H159165 10.252 7.158 3.723 0.1555 0.4088 0.2018 +34591TIP3 H259166 10.147 7.057 3.764 -0.0765 0.0420 -1.2451 +34592TIP3 OH259167 1.994 1.437 1.833 0.0066 -0.0416 -0.2928 +34592TIP3 H159168 2.070 1.384 1.856 0.3182 1.2622 2.0366 +34592TIP3 H259169 1.936 1.428 1.909 -1.6956 -0.1128 -1.5425 +34593TIP3 OH259170 1.499 3.380 21.200 -0.6628 -0.1898 -0.3121 +34593TIP3 H159171 1.455 3.390 21.284 -0.0568 -0.4607 0.0416 +34593TIP3 H259172 1.466 3.453 21.147 -0.2829 0.5796 0.4951 +34594TIP3 OH259173 5.780 6.350 23.022 -0.1396 -0.6632 0.0253 +34594TIP3 H159174 5.757 6.334 23.113 0.9303 -1.0350 0.2536 +34594TIP3 H259175 5.870 6.317 23.014 0.5035 1.1081 -0.6732 +34595TIP3 OH259176 10.664 6.540 1.130 0.2953 0.1565 -0.2668 +34595TIP3 H159177 10.696 6.462 1.085 -0.1548 1.0409 -2.2276 +34595TIP3 H259178 10.716 6.612 1.094 1.6381 0.7001 2.4623 +34596TIP3 OH259179 1.399 3.389 3.759 0.2525 -0.3190 -0.2048 +34596TIP3 H159180 1.316 3.366 3.801 -0.7513 0.0903 -1.8921 +34596TIP3 H259181 1.375 3.422 3.673 2.1834 -0.2588 -0.7792 +34597TIP3 OH259182 9.526 4.327 20.521 -0.0031 0.6264 -0.5873 +34597TIP3 H159183 9.512 4.357 20.431 -1.2339 0.0550 -0.6038 +34597TIP3 H259184 9.483 4.393 20.575 -0.4978 0.2198 -0.4890 +34598TIP3 OH259185 6.322 4.034 3.696 -0.0897 -0.3228 0.0840 +34598TIP3 H159186 6.394 4.046 3.758 -1.3824 1.0905 1.3956 +34598TIP3 H259187 6.326 4.112 3.641 -0.0884 -0.6804 -0.4310 +34599TIP3 OH259188 7.151 10.701 2.668 0.5172 -0.1146 0.4003 +34599TIP3 H159189 7.221 10.672 2.610 1.0076 -0.1381 0.9886 +34599TIP3 H259190 7.192 10.705 2.754 0.0966 1.0188 0.5567 +34600TIP3 OH259191 2.288 7.508 19.196 0.6000 0.2808 -0.6889 +34600TIP3 H159192 2.382 7.495 19.208 0.4624 -0.8555 -0.7852 +34600TIP3 H259193 2.282 7.577 19.129 1.3464 2.2398 1.1325 +34601TIP3 OH259194 4.394 2.708 0.537 -0.5467 -0.2484 0.2997 +34601TIP3 H159195 4.332 2.648 0.496 1.8106 -2.3517 -0.4154 +34601TIP3 H259196 4.347 2.743 0.613 -2.8992 -0.9622 -0.7376 +34602TIP3 OH259197 0.883 4.038 2.917 -0.1821 0.0784 0.2441 +34602TIP3 H159198 0.965 3.990 2.906 0.0787 0.7634 -1.0047 +34602TIP3 H259199 0.907 4.115 2.970 -0.2447 -0.2529 0.7621 +34603TIP3 OH259200 3.939 3.891 2.538 -0.2527 0.0880 1.0492 +34603TIP3 H159201 3.949 3.828 2.610 -1.0322 0.1572 1.2332 +34603TIP3 H259202 3.856 3.936 2.557 -0.5774 -0.0354 -0.0021 +34604TIP3 OH259203 3.682 7.903 2.894 -0.2549 0.6157 0.5595 +34604TIP3 H159204 3.748 7.932 2.831 0.3030 1.1912 1.3911 +34604TIP3 H259205 3.641 7.826 2.853 0.9654 0.2194 0.0606 +34605TIP3 OH259206 10.039 5.970 20.534 -0.1224 0.1482 -0.1764 +34605TIP3 H159207 9.948 5.954 20.560 0.4596 -1.3980 1.0610 +34605TIP3 H259208 10.056 6.059 20.564 -1.0593 0.2537 0.0832 +34606TIP3 OH259209 10.994 7.672 0.586 0.7732 -0.0157 0.4139 +34606TIP3 H159210 10.969 7.613 0.515 1.9922 -0.4409 0.3261 +34606TIP3 H259211 10.936 7.748 0.574 0.8391 -0.1460 -0.9337 +34607TIP3 OH259212 7.469 7.542 22.091 0.3337 -0.3947 -0.4105 +34607TIP3 H159213 7.462 7.455 22.131 0.5784 -0.4026 -0.3805 +34607TIP3 H259214 7.383 7.559 22.055 -0.2451 0.0924 1.1117 +34608TIP3 OH259215 2.092 3.843 20.271 -0.7806 -0.1103 0.3516 +34608TIP3 H159216 2.040 3.803 20.201 -1.0138 -0.8927 0.9539 +34608TIP3 H259217 2.171 3.789 20.276 -0.0985 0.8013 -0.2565 +34609TIP3 OH259218 7.481 1.280 2.176 -0.0025 0.1738 -0.5894 +34609TIP3 H159219 7.414 1.216 2.200 -0.5060 1.0783 0.5548 +34609TIP3 H259220 7.440 1.333 2.108 -0.4267 0.6373 0.0111 +34610TIP3 OH259221 9.405 10.793 3.072 -0.0433 -0.5157 0.2863 +34610TIP3 H159222 9.355 10.844 3.137 0.2279 -1.3739 1.1833 +34610TIP3 H259223 9.338 10.743 3.025 -0.1228 -1.0211 0.9192 +34611TIP3 OH259224 7.148 1.825 1.939 0.3884 -0.6651 0.1343 +34611TIP3 H159225 7.191 1.837 2.023 -0.8338 -3.2127 1.2357 +34611TIP3 H259226 7.205 1.869 1.876 1.0822 1.7875 2.2888 +34612TIP3 OH259227 7.203 9.217 21.571 0.1211 -0.1002 -0.1500 +34612TIP3 H159228 7.152 9.194 21.494 0.4009 -0.0392 -0.3550 +34612TIP3 H259229 7.189 9.311 21.582 1.0702 0.1423 -0.8717 +34613TIP3 OH259230 9.674 9.563 2.009 -0.0845 -0.0312 -0.0222 +34613TIP3 H159231 9.680 9.475 2.047 0.1955 1.5850 4.1782 +34613TIP3 H259232 9.583 9.571 1.980 0.1044 -1.9126 -1.3516 +34614TIP3 OH259233 8.317 3.131 22.906 -0.8085 -0.6463 0.3221 +34614TIP3 H159234 8.235 3.173 22.931 -0.7385 -0.2454 -0.0968 +34614TIP3 H259235 8.341 3.174 22.823 0.2201 -0.2019 0.8329 +34615TIP3 OH259236 4.619 3.269 23.371 -0.3151 -0.3705 0.3324 +34615TIP3 H159237 4.635 3.223 23.454 -1.4856 -1.9456 -0.2586 +34615TIP3 H259238 4.704 3.268 23.326 0.0010 -0.7347 0.9267 +34616TIP3 OH259239 10.508 6.416 20.870 0.0214 0.0934 0.4049 +34616TIP3 H159240 10.491 6.491 20.926 0.1521 1.5101 -1.3542 +34616TIP3 H259241 10.582 6.443 20.815 0.8727 -1.7955 0.5288 +34617TIP3 OH259242 1.956 1.013 1.507 -0.1231 -0.0029 0.3058 +34617TIP3 H159243 1.923 0.964 1.432 5.3304 -1.0659 -1.8647 +34617TIP3 H259244 1.966 1.103 1.475 -0.2085 0.1371 0.6620 +34618TIP3 OH259245 1.848 9.437 2.538 -0.5239 0.1205 0.5866 +34618TIP3 H159246 1.767 9.482 2.562 -1.2454 -0.9251 0.2127 +34618TIP3 H259247 1.822 9.345 2.528 0.9914 -0.4803 1.8246 +34619TIP3 OH259248 11.259 10.261 19.507 -0.2448 -0.1952 -0.1589 +34619TIP3 H159249 11.188 10.230 19.451 0.3610 -1.6700 -0.1437 +34619TIP3 H259250 11.339 10.240 19.459 0.2688 -0.9355 0.9653 +34620TIP3 OH259251 10.360 9.420 19.722 0.2998 0.6077 0.4617 +34620TIP3 H159252 10.387 9.495 19.774 -1.8243 1.6109 0.2352 +34620TIP3 H259253 10.294 9.376 19.776 0.0946 0.0632 -0.2181 +34621TIP3 OH259254 6.293 2.190 1.838 -0.2584 0.6635 0.8653 +34621TIP3 H159255 6.240 2.113 1.818 0.8014 -0.2169 1.3090 +34621TIP3 H259256 6.380 2.154 1.859 0.5254 2.0548 0.1341 +34622TIP3 OH259257 10.656 5.677 2.626 0.1765 0.6311 -0.3024 +34622TIP3 H159258 10.568 5.651 2.655 0.3756 -0.7447 -0.8179 +34622TIP3 H259259 10.707 5.683 2.706 -0.3183 1.1724 -0.0215 +34623TIP3 OH259260 7.455 8.006 22.029 -0.2117 -0.2063 0.2089 +34623TIP3 H159261 7.487 8.089 21.994 0.2749 0.0605 1.2584 +34623TIP3 H259262 7.360 8.018 22.035 -0.1548 0.2475 0.2754 +34624TIP3 OH259263 2.790 8.433 3.589 0.2002 0.2834 0.0854 +34624TIP3 H159264 2.741 8.467 3.664 -0.7509 -0.3245 -0.2328 +34624TIP3 H259265 2.850 8.369 3.627 -0.5794 -0.3371 0.2855 +34625TIP3 OH259266 2.410 8.348 20.019 0.0341 0.2502 0.3259 +34625TIP3 H159267 2.415 8.256 19.994 0.0550 0.2558 0.3100 +34625TIP3 H259268 2.417 8.396 19.936 -0.4337 0.2570 0.2858 +34626TIP3 OH259269 4.966 9.278 19.060 -0.1686 -0.3634 -0.1251 +34626TIP3 H159270 4.919 9.254 18.981 -0.8106 -1.8744 0.6832 +34626TIP3 H259271 4.997 9.195 19.096 0.6068 0.3455 0.9154 +34627TIP3 OH259272 4.074 3.298 1.426 0.7684 -0.6060 -0.2262 +34627TIP3 H159273 4.029 3.329 1.347 -0.7314 1.9795 1.5140 +34627TIP3 H259274 4.150 3.356 1.433 1.0798 -1.0486 0.0608 +34628TIP3 OH259275 0.230 7.854 23.299 0.0579 -0.3837 0.0575 +34628TIP3 H159276 0.289 7.929 23.289 -1.4924 0.8604 -0.1812 +34628TIP3 H259277 0.279 7.780 23.262 1.3909 0.6193 -0.2755 +34629TIP3 OH259278 11.457 1.315 3.522 0.4330 -0.4870 0.1630 +34629TIP3 H159279 11.404 1.390 3.495 1.0336 -0.1751 -0.1426 +34629TIP3 H259280 11.418 1.288 3.606 2.3804 2.4094 2.1885 +34630TIP3 OH259281 5.353 3.524 3.743 -0.3661 0.0092 0.1931 +34630TIP3 H159282 5.321 3.605 3.704 -0.0882 0.3483 0.6607 +34630TIP3 H259283 5.273 3.480 3.774 -0.4721 0.4102 0.5105 +34631TIP3 OH259284 9.877 3.390 1.354 0.0333 0.1570 0.4380 +34631TIP3 H159285 9.794 3.437 1.360 -0.6395 -1.1227 1.3684 +34631TIP3 H259286 9.926 3.437 1.286 -2.1711 -0.1812 -1.5013 +34632TIP3 OH259287 8.553 5.753 20.324 -0.3086 0.1157 -0.7913 +34632TIP3 H159288 8.463 5.775 20.351 -0.7919 0.1575 -2.2979 +34632TIP3 H259289 8.560 5.659 20.337 0.3335 0.4519 1.7401 +34633TIP3 OH259290 3.681 10.935 21.618 -0.4449 -0.0112 0.5156 +34633TIP3 H159291 3.648 10.845 21.614 -3.0064 0.8492 0.5840 +34633TIP3 H259292 3.656 10.973 21.533 -2.1664 1.4572 1.6017 +34634TIP3 OH259293 5.288 4.498 22.218 -0.1001 0.7527 -0.4909 +34634TIP3 H159294 5.314 4.516 22.128 -1.4344 -0.2568 -1.1307 +34634TIP3 H259295 5.221 4.564 22.237 -2.7955 -1.3813 -1.7693 +34635TIP3 OH259296 5.114 7.633 3.176 0.1973 -0.6123 -0.5360 +34635TIP3 H159297 5.114 7.589 3.260 -0.6209 0.6747 0.1877 +34635TIP3 H259298 5.064 7.575 3.118 -0.7130 -0.7222 0.3369 +34636TIP3 OH259299 0.604 0.640 19.870 0.2220 0.1133 -0.3519 +34636TIP3 H159300 0.681 0.641 19.927 -1.0155 -3.3368 1.6542 +34636TIP3 H259301 0.536 0.683 19.922 0.0647 0.5848 -0.9405 +34637TIP3 OH259302 8.250 4.870 1.245 -0.4668 -0.0371 0.1046 +34637TIP3 H159303 8.287 4.807 1.307 0.9667 0.5683 -0.0871 +34637TIP3 H259304 8.209 4.936 1.300 1.2701 0.7895 0.4994 +34638TIP3 OH259305 0.297 8.208 21.401 0.0582 0.2282 -0.0288 +34638TIP3 H159306 0.218 8.165 21.367 0.0711 0.5888 -0.5290 +34638TIP3 H259307 0.264 8.281 21.453 0.0108 -0.7871 1.4420 +34639TIP3 OH259308 10.314 4.549 0.574 -0.2171 0.1283 -0.2009 +34639TIP3 H159309 10.400 4.586 0.591 -0.2259 -0.5768 1.7027 +34639TIP3 H259310 10.253 4.622 0.588 -0.2069 -0.3105 3.1375 +34640TIP3 OH259311 7.529 7.947 2.061 -0.2175 0.3079 -0.6201 +34640TIP3 H159312 7.504 7.871 2.112 2.6748 0.7374 1.6840 +34640TIP3 H259313 7.580 7.911 1.988 -0.3316 -0.0535 -0.5240 +34641TIP3 OH259314 9.537 3.030 0.603 -0.8667 0.2905 0.4106 +34641TIP3 H159315 9.518 2.941 0.632 -2.8698 0.1918 -1.0382 +34641TIP3 H259316 9.562 3.021 0.512 -0.4025 1.1518 0.4458 +34642TIP3 OH259317 2.980 0.455 1.436 0.3306 -0.7118 -0.1476 +34642TIP3 H159318 2.937 0.389 1.492 -1.5677 -0.5135 -1.2931 +34642TIP3 H259319 2.969 0.422 1.347 0.0087 0.7675 -0.6852 +34643TIP3 OH259320 8.613 2.696 23.240 0.0285 -0.4084 -0.1351 +34643TIP3 H159321 8.708 2.696 23.230 0.1498 0.5614 0.8057 +34643TIP3 H259322 8.580 2.657 23.158 1.2507 -1.8024 -0.0135 +34644TIP3 OH259323 7.542 6.645 20.990 -0.2225 -0.0445 0.2431 +34644TIP3 H159324 7.529 6.569 20.934 1.7375 -0.2995 0.0356 +34644TIP3 H259325 7.477 6.637 21.059 -2.5361 0.1466 -1.8061 +34645TIP3 OH259326 8.630 4.394 2.908 -0.6687 0.5318 0.2481 +34645TIP3 H159327 8.705 4.337 2.895 -1.2899 -0.0174 -1.2411 +34645TIP3 H259328 8.564 4.360 2.847 -3.1818 -0.7529 3.4374 +34646TIP3 OH259329 2.834 8.900 20.835 0.0093 -0.1050 -0.5541 +34646TIP3 H159330 2.880 8.821 20.808 -1.1444 -0.9078 -0.2390 +34646TIP3 H259331 2.900 8.969 20.831 0.5511 -0.6782 -2.7920 +34647TIP3 OH259332 1.050 6.693 21.717 0.1091 0.6869 0.6219 +34647TIP3 H159333 0.999 6.635 21.772 -1.4479 2.5272 1.2254 +34647TIP3 H259334 1.111 6.736 21.777 2.2487 -1.1912 -0.0283 +34648TIP3 OH259335 5.968 10.118 19.579 -0.0265 -0.1216 -0.0396 +34648TIP3 H159336 5.922 10.195 19.613 0.3716 -0.5553 1.5888 +34648TIP3 H259337 6.034 10.099 19.646 1.4080 -0.5106 -1.5273 +34649TIP3 OH259338 8.238 8.547 20.910 -0.3930 0.4226 0.1411 +34649TIP3 H159339 8.244 8.527 21.004 -0.0509 0.5259 0.1407 +34649TIP3 H259340 8.308 8.610 20.894 -1.5308 1.7385 0.1653 +34650TIP3 OH259341 0.696 8.987 3.286 0.0975 -0.3430 -0.2753 +34650TIP3 H159342 0.773 9.012 3.338 -0.5485 1.3657 -0.0464 +34650TIP3 H259343 0.727 8.918 3.228 1.2321 -1.2742 1.3366 +34651TIP3 OH259344 8.149 5.678 3.569 0.1461 0.0024 0.4907 +34651TIP3 H159345 8.183 5.753 3.618 1.2490 0.1983 -0.5078 +34651TIP3 H259346 8.226 5.641 3.526 -0.5103 -1.2298 0.3227 +34652TIP3 OH259347 10.584 8.855 0.938 0.6302 0.1516 -0.0473 +34652TIP3 H159348 10.602 8.864 1.031 -1.5403 -0.2822 0.4588 +34652TIP3 H259349 10.514 8.790 0.932 1.0818 -0.2361 -2.0247 +34653TIP3 OH259350 5.025 10.315 0.323 -0.3004 0.2608 -0.1850 +34653TIP3 H159351 4.945 10.294 0.275 -1.1226 0.5500 1.0017 +34653TIP3 H259352 5.081 10.358 0.258 -1.3636 0.6413 -0.8817 +34654TIP3 OH259353 8.785 2.633 20.205 0.4692 0.0516 -0.1538 +34654TIP3 H159354 8.781 2.588 20.120 1.1913 -1.0895 0.3920 +34654TIP3 H259355 8.758 2.722 20.185 -1.6243 -0.7426 -1.1610 +34655TIP3 OH259356 3.482 10.060 1.680 -0.0463 -0.3182 0.5294 +34655TIP3 H159357 3.388 10.077 1.693 -0.4879 -2.9429 1.4483 +34655TIP3 H259358 3.511 10.022 1.763 2.0813 1.2213 0.5562 +34656TIP3 OH259359 4.496 8.741 1.135 0.1690 0.1599 -0.6868 +34656TIP3 H159360 4.406 8.773 1.128 -1.0019 -2.4391 0.8058 +34656TIP3 H259361 4.509 8.728 1.229 2.4999 1.2876 -0.7614 +34657TIP3 OH259362 5.417 6.180 3.841 0.2193 0.2744 0.1127 +34657TIP3 H159363 5.354 6.239 3.799 -1.7644 -1.2349 0.8193 +34657TIP3 H259364 5.467 6.143 3.769 -0.8913 0.2231 -0.6712 +34658TIP3 OH259365 1.621 1.012 2.631 0.3703 -0.0123 0.3710 +34658TIP3 H159366 1.660 0.961 2.703 -0.7309 -1.2870 0.1138 +34658TIP3 H259367 1.682 1.001 2.558 0.4264 -0.5138 0.4902 +34659TIP3 OH259368 8.058 7.978 23.429 -0.2778 0.2988 0.1064 +34659TIP3 H159369 8.067 8.006 23.338 0.3756 -0.0296 0.0646 +34659TIP3 H259370 8.086 8.054 23.481 -1.2889 0.7282 0.0639 +34660TIP3 OH259371 1.751 5.863 23.322 0.2337 -0.0992 -0.3806 +34660TIP3 H159372 1.780 5.783 23.364 1.0320 -0.7301 -2.0572 +34660TIP3 H259373 1.819 5.882 23.257 -0.9451 0.8186 -1.3851 +34661TIP3 OH259374 9.786 0.713 22.527 0.1899 0.0213 0.1637 +34661TIP3 H159375 9.737 0.679 22.452 1.0800 1.8998 -1.3467 +34661TIP3 H259376 9.853 0.646 22.543 0.4877 -0.0637 -1.2503 +34662TIP3 OH259377 7.879 10.088 2.309 -0.0377 0.2185 -0.2116 +34662TIP3 H159378 7.868 10.178 2.280 -0.0617 0.5874 0.9168 +34662TIP3 H259379 7.972 10.069 2.295 0.0999 0.6292 0.1440 +34663TIP3 OH259380 7.711 5.546 23.334 0.0116 0.4386 0.3896 +34663TIP3 H159381 7.641 5.605 23.362 1.4912 0.9368 3.4895 +34663TIP3 H259382 7.717 5.481 23.403 0.5099 -1.5805 -1.4331 +34664TIP3 OH259383 11.147 3.805 1.807 0.3125 -0.1141 0.0198 +34664TIP3 H159384 11.140 3.890 1.850 -0.2261 0.6064 -1.4189 +34664TIP3 H259385 11.173 3.825 1.717 -1.9368 -1.2522 -0.9859 +34665TIP3 OH259386 6.039 9.737 3.985 -0.2818 -0.2668 0.2097 +34665TIP3 H159387 5.956 9.762 4.026 -0.9131 -2.6272 0.5391 +34665TIP3 H259388 6.018 9.658 3.934 1.3697 0.1863 -1.2998 +34666TIP3 OH259389 6.235 0.205 3.638 0.2550 0.1493 -0.2395 +34666TIP3 H159390 6.249 0.244 3.724 0.3436 1.1499 -0.6864 +34666TIP3 H259391 6.164 0.142 3.651 -0.7167 1.3106 0.2812 +34667TIP3 OH259392 5.490 6.012 21.263 0.0478 0.2535 0.3702 +34667TIP3 H159393 5.409 5.961 21.259 -0.2266 0.7929 -1.5046 +34667TIP3 H259394 5.546 5.974 21.195 0.6935 1.0277 0.4528 +34668TIP3 OH259395 4.987 7.370 0.133 0.1763 -0.6117 0.4811 +34668TIP3 H159396 4.907 7.326 0.162 0.2013 -0.2392 1.1545 +34668TIP3 H259397 5.034 7.389 0.214 0.3156 0.3535 0.1926 +34669TIP3 OH259398 4.214 9.270 22.240 -0.7471 -0.5429 -0.0975 +34669TIP3 H159399 4.123 9.300 22.248 -0.5131 -0.1517 1.5931 +34669TIP3 H259400 4.253 9.328 22.175 -1.5375 -0.3054 -0.3786 +34670TIP3 OH259401 6.799 8.718 20.448 0.1228 0.4537 0.0920 +34670TIP3 H159402 6.880 8.740 20.494 -0.1558 0.4024 0.6166 +34670TIP3 H259403 6.813 8.629 20.416 0.9903 1.0970 -1.4477 +34671TIP3 OH259404 0.568 3.657 0.397 -0.3061 0.0698 -0.7607 +34671TIP3 H159405 0.528 3.742 0.416 -1.5702 -0.3213 -1.5578 +34671TIP3 H259406 0.540 3.601 0.469 -0.3151 0.0667 -0.7666 +34672TIP3 OH259407 11.442 9.042 23.212 -0.3376 -0.8098 -0.1513 +34672TIP3 H159408 11.366 8.994 23.245 -1.0334 0.8925 0.8690 +34672TIP3 H259409 11.507 9.035 23.282 0.2088 -1.6711 -0.7267 +34673TIP3 OH259410 8.490 4.149 0.871 -0.1776 -0.7128 0.0370 +34673TIP3 H159411 8.540 4.158 0.791 -2.8380 2.5345 -1.5160 +34673TIP3 H259412 8.527 4.214 0.931 -0.3061 -0.7735 0.1858 +34674TIP3 OH259413 11.217 3.164 3.412 -0.1214 0.1850 0.4046 +34674TIP3 H159414 11.275 3.159 3.488 0.1951 0.9732 0.2155 +34674TIP3 H259415 11.130 3.146 3.448 -0.2187 2.1580 1.2730 +34675TIP3 OH259416 0.544 6.046 23.283 -0.1941 -0.1431 -0.2196 +34675TIP3 H159417 0.536 5.951 23.269 -1.8849 -0.1652 0.5993 +34675TIP3 H259418 0.494 6.062 23.363 0.1856 1.4323 -0.2740 +34676TIP3 OH259419 2.122 7.634 1.734 -0.2303 -0.0179 0.0148 +34676TIP3 H159420 2.037 7.635 1.689 -0.2902 -1.0390 0.1005 +34676TIP3 H259421 2.186 7.642 1.663 -0.3939 1.6540 0.0104 +34677TIP3 OH259422 11.026 0.712 19.869 -0.1540 -0.4675 0.5082 +34677TIP3 H159423 10.939 0.728 19.832 -0.0044 -0.1752 0.2791 +34677TIP3 H259424 11.010 0.650 19.941 -0.3200 -1.9142 -0.7221 +34678TIP3 OH259425 5.171 9.151 22.318 0.5915 -0.2917 -0.0200 +34678TIP3 H159426 5.122 9.232 22.335 -0.8077 -0.6090 -2.1508 +34678TIP3 H259427 5.199 9.121 22.404 -1.6959 0.7212 1.1487 +34679TIP3 OH259428 2.857 2.482 1.010 -0.6828 0.6645 0.2464 +34679TIP3 H159429 2.843 2.410 0.949 -0.3275 1.3782 -0.7242 +34679TIP3 H259430 2.845 2.561 0.956 -0.7730 1.3187 1.2053 +34680TIP3 OH259431 5.988 1.889 22.568 -0.2874 0.4214 1.3133 +34680TIP3 H159432 5.959 1.821 22.629 -1.2878 -0.8284 -0.4633 +34680TIP3 H259433 5.907 1.928 22.535 0.1897 0.4282 0.1006 +34681TIP3 OH259434 3.862 8.374 3.836 0.3445 0.1444 0.2925 +34681TIP3 H159435 3.788 8.411 3.884 -0.4777 -1.9404 0.7370 +34681TIP3 H259436 3.938 8.393 3.891 -0.4056 -1.0228 1.8085 +34682TIP3 OH259437 2.672 4.824 22.531 0.3139 -0.3274 -0.5268 +34682TIP3 H159438 2.658 4.898 22.472 0.5723 -0.6543 -1.0094 +34682TIP3 H259439 2.608 4.836 22.601 0.0048 0.0716 -0.8717 +34683TIP3 OH259440 10.656 10.878 2.593 -0.0302 -0.5244 0.0522 +34683TIP3 H159441 10.567 10.891 2.562 -0.4044 -0.1393 1.2094 +34683TIP3 H259442 10.701 10.961 2.573 0.3086 -1.0013 -1.2411 +34684TIP3 OH259443 10.085 11.203 20.621 -0.6796 -0.5292 -0.5764 +34684TIP3 H159444 10.166 11.159 20.647 -0.3022 -0.1699 -1.1359 +34684TIP3 H259445 10.018 11.162 20.676 -0.2783 -1.4979 -0.7838 +34685TIP3 OH259446 11.275 5.946 0.957 0.2890 0.2274 -0.1120 +34685TIP3 H159447 11.318 5.926 1.040 0.9513 -1.7096 -0.8513 +34685TIP3 H259448 11.222 6.023 0.975 1.6262 0.7909 1.6771 +34686TIP3 OH259449 6.051 6.283 2.431 -0.3552 0.1530 -0.1031 +34686TIP3 H159450 6.063 6.190 2.410 1.1821 -0.0863 1.5097 +34686TIP3 H259451 5.957 6.298 2.422 -0.7550 -1.7675 0.3309 +34687TIP3 OH259452 9.436 10.817 22.890 -0.5244 -0.0384 -0.2106 +34687TIP3 H159453 9.383 10.739 22.902 -1.0267 0.1004 -1.3903 +34687TIP3 H259454 9.406 10.877 22.959 -0.7111 -0.5833 0.1877 +34688TIP3 OH259455 11.493 5.855 22.972 -0.5004 0.1878 0.3385 +34688TIP3 H159456 11.469 5.945 22.995 -0.0904 0.8326 -1.5644 +34688TIP3 H259457 11.429 5.830 22.905 0.1406 -0.4811 -0.0362 +34689TIP3 OH259458 4.408 5.483 1.670 0.3691 0.4543 0.6906 +34689TIP3 H159459 4.390 5.390 1.655 0.8632 0.7540 -2.6470 +34689TIP3 H259460 4.503 5.487 1.682 0.6307 0.6561 -1.1947 +34690TIP3 OH259461 1.677 10.429 0.627 0.1217 0.2220 -0.2182 +34690TIP3 H159462 1.666 10.480 0.707 -0.5555 0.4957 -0.4786 +34690TIP3 H259463 1.771 10.408 0.624 -0.0279 -0.8308 1.2636 +34691TIP3 OH259464 8.230 3.815 4.076 0.1319 -0.1377 0.1981 +34691TIP3 H159465 8.186 3.789 4.156 0.2154 -1.1443 -0.0735 +34691TIP3 H259466 8.309 3.861 4.105 0.2496 -0.6528 0.6910 +34692TIP3 OH259467 6.795 3.463 20.429 0.1340 -0.4038 0.3975 +34692TIP3 H159468 6.791 3.432 20.339 -1.2019 -0.2174 0.3601 +34692TIP3 H259469 6.769 3.555 20.423 -0.6584 -0.5712 1.0362 +34693TIP3 OH259470 9.917 0.810 1.064 0.5077 -0.0094 -0.0327 +34693TIP3 H159471 9.862 0.779 1.136 -1.9158 0.3872 -1.5906 +34693TIP3 H259472 9.931 0.733 1.010 -0.6354 0.3576 -0.8947 +34694TIP3 OH259473 3.003 3.111 3.394 0.4765 0.1771 0.5691 +34694TIP3 H159474 2.958 3.102 3.478 -0.7862 -0.7781 -0.1793 +34694TIP3 H259475 3.058 3.032 3.388 -0.9918 -0.8322 -0.3690 +34695TIP3 OH259476 7.253 6.313 0.285 -0.3557 -0.1043 -0.7268 +34695TIP3 H159477 7.318 6.273 0.226 -2.4362 -2.2474 -1.7818 +34695TIP3 H259478 7.192 6.356 0.226 0.7320 3.1207 0.3194 +34696TIP3 OH259479 7.174 10.928 4.343 -0.2173 0.1657 0.1903 +34696TIP3 H159480 7.213 10.844 4.319 0.8471 1.0770 -1.5168 +34696TIP3 H259481 7.243 10.992 4.325 -0.9370 1.4010 1.6321 +34697TIP3 OH259482 8.903 0.172 1.534 -0.2589 0.7356 -0.5179 +34697TIP3 H159483 8.875 0.219 1.613 -1.3598 -0.3293 -0.2379 +34697TIP3 H259484 8.964 0.106 1.567 -2.1635 -0.9768 -0.2196 +34698TIP3 OH259485 6.378 11.265 2.384 -0.3019 0.2640 -0.7055 +34698TIP3 H159486 6.359 11.316 2.306 0.4344 0.6921 -0.6170 +34698TIP3 H259487 6.326 11.306 2.453 -2.5246 -1.3298 -1.3262 +34699TIP3 OH259488 7.393 10.317 0.724 -0.4806 0.2646 -0.3661 +34699TIP3 H159489 7.397 10.407 0.756 0.0459 0.3073 -0.5403 +34699TIP3 H259490 7.421 10.263 0.798 0.5707 0.3514 -0.6928 +34700TIP3 OH259491 11.292 2.802 0.937 0.2161 0.1660 0.0102 +34700TIP3 H159492 11.279 2.762 1.022 0.9062 -0.1208 -0.0165 +34700TIP3 H259493 11.226 2.761 0.881 1.0949 -1.1436 -0.0880 +34701TIP3 OH259494 2.172 6.912 3.223 -0.0218 -0.0125 0.1847 +34701TIP3 H159495 2.081 6.908 3.253 -1.2796 -0.7046 -3.2539 +34701TIP3 H259496 2.192 6.824 3.193 1.9702 0.0374 1.1636 +34702TIP3 OH259497 7.713 7.389 22.750 0.3254 -0.4811 -0.0247 +34702TIP3 H159498 7.684 7.322 22.687 0.6888 -0.3154 -0.3684 +34702TIP3 H259499 7.632 7.419 22.791 0.1620 -1.1918 0.1958 +34703TIP3 OH259500 4.376 9.346 23.010 0.3043 -0.4239 0.0511 +34703TIP3 H159501 4.324 9.267 23.026 -1.0844 0.6043 0.9601 +34703TIP3 H259502 4.374 9.392 23.094 1.2010 0.5003 -0.4231 +34704TIP3 OH259503 1.481 1.997 21.223 0.3103 0.9131 0.1719 +34704TIP3 H159504 1.402 1.986 21.170 0.3703 -0.8659 0.3857 +34704TIP3 H259505 1.493 2.092 21.229 -0.1341 1.1880 -2.3075 +34705TIP3 OH259506 8.957 1.497 3.071 0.0315 0.1334 0.2147 +34705TIP3 H159507 8.985 1.495 2.980 0.2766 -0.5429 0.2988 +34705TIP3 H259508 8.863 1.480 3.068 -0.0095 0.3882 0.0691 +34706TIP3 OH259509 1.393 8.760 20.101 -0.0599 0.4126 -0.5407 +34706TIP3 H159510 1.458 8.705 20.146 0.1420 0.4013 -0.8471 +34706TIP3 H259511 1.432 8.779 20.016 -0.0206 1.2419 -0.3491 +34707TIP3 OH259512 6.662 6.279 22.515 0.3688 -0.4567 0.3585 +34707TIP3 H159513 6.589 6.275 22.453 -0.3641 0.3515 1.1524 +34707TIP3 H259514 6.740 6.270 22.460 -0.2756 -0.0039 -0.6603 +34708TIP3 OH259515 9.932 11.035 23.135 -0.1899 0.1540 0.3816 +34708TIP3 H159516 9.920 11.013 23.228 -1.1649 -0.1633 0.1937 +34708TIP3 H259517 9.990 11.111 23.136 0.2614 -0.1878 1.2271 +34709TIP3 OH259518 6.395 9.123 21.828 -0.0627 0.5755 0.2188 +34709TIP3 H159519 6.474 9.078 21.857 0.0541 -0.2468 -1.2632 +34709TIP3 H259520 6.427 9.197 21.778 -0.2445 0.8928 0.5687 +34710TIP3 OH259521 0.233 9.779 3.242 -0.5276 -0.1954 -0.2262 +34710TIP3 H159522 0.310 9.799 3.188 -0.2077 0.3395 0.4236 +34710TIP3 H259523 0.168 9.747 3.179 -0.3108 0.8131 -0.9915 +34711TIP3 OH259524 9.868 9.731 23.098 -0.0456 0.2249 0.0372 +34711TIP3 H159525 9.814 9.802 23.133 1.3285 0.7961 1.1172 +34711TIP3 H259526 9.936 9.775 23.046 1.1536 -0.2015 1.1673 +34712TIP3 OH259527 10.434 5.002 22.106 0.0699 -0.0970 0.0289 +34712TIP3 H159528 10.486 4.923 22.120 2.2050 1.4976 1.5962 +34712TIP3 H259529 10.352 4.986 22.153 1.4583 -0.4588 2.4360 +34713TIP3 OH259530 7.535 8.538 3.225 0.2127 -0.3371 0.2536 +34713TIP3 H159531 7.626 8.566 3.216 0.4711 -1.1398 0.2653 +34713TIP3 H259532 7.496 8.554 3.139 0.7905 -1.4390 -0.2259 +34714TIP3 OH259533 4.222 5.318 19.502 -0.1902 0.7109 -0.1249 +34714TIP3 H159534 4.315 5.317 19.478 -0.1205 0.2313 0.1607 +34714TIP3 H259535 4.176 5.337 19.420 0.1096 0.1240 -0.4288 +34715TIP3 OH259536 2.474 4.644 2.011 -0.4511 -0.0981 0.0219 +34715TIP3 H159537 2.393 4.621 2.056 0.2773 -1.2856 0.7646 +34715TIP3 H259538 2.539 4.582 2.044 0.5664 0.2665 -1.2122 +34716TIP3 OH259539 7.948 5.591 3.133 0.0728 0.6239 0.2880 +34716TIP3 H159540 7.880 5.593 3.066 -0.1634 -0.0008 0.4991 +34716TIP3 H259541 7.908 5.544 3.206 1.3307 -1.4090 -0.2633 +34717TIP3 OH259542 1.447 1.853 21.780 -0.0560 0.0460 -0.5414 +34717TIP3 H159543 1.507 1.913 21.822 0.6074 -0.5475 -0.6174 +34717TIP3 H259544 1.406 1.904 21.710 -0.8064 0.8988 0.4730 +34718TIP3 OH259545 2.069 6.941 20.229 -0.0064 0.0825 0.1926 +34718TIP3 H159546 2.075 6.998 20.306 -2.4394 1.9995 -0.8947 +34718TIP3 H259547 2.047 7.001 20.157 -1.5497 -2.0818 -1.2470 +34719TIP3 OH259548 5.143 10.192 19.181 -0.1032 0.3685 0.1566 +34719TIP3 H159549 5.206 10.200 19.109 -1.8188 1.3149 -1.2962 +34719TIP3 H259550 5.131 10.097 19.191 0.9437 0.1959 -0.0676 +34720TIP3 OH259551 7.613 0.886 2.099 -0.0414 -0.2242 0.0061 +34720TIP3 H159552 7.608 0.960 2.039 -3.5436 -1.6523 -1.7707 +34720TIP3 H259553 7.671 0.824 2.056 -1.0296 -0.4609 -1.0282 +34721TIP3 OH259554 4.041 1.896 21.225 0.2593 -0.3343 -0.2661 +34721TIP3 H159555 4.117 1.933 21.180 -0.3270 0.8441 -0.3191 +34721TIP3 H259556 3.985 1.863 21.155 0.2845 -0.3374 -0.2851 +34722TIP3 OH259557 5.290 8.307 22.766 -0.2840 -0.7501 0.0827 +34722TIP3 H159558 5.384 8.328 22.767 -0.1588 -1.1259 2.0301 +34722TIP3 H259559 5.283 8.229 22.712 0.3434 -0.0433 -1.0521 +34723TIP3 OH259560 8.330 10.716 21.260 -0.5010 -0.0447 -0.5948 +34723TIP3 H159561 8.384 10.645 21.228 1.6818 1.0039 0.5164 +34723TIP3 H259562 8.334 10.708 21.355 1.5815 2.6697 -0.3253 +34724TIP3 OH259563 6.816 4.510 21.340 0.2832 -0.4451 -0.2156 +34724TIP3 H159564 6.754 4.444 21.310 -0.3329 0.0969 -0.1466 +34724TIP3 H259565 6.811 4.580 21.275 3.0712 -1.6672 -1.9343 +34725TIP3 OH259566 1.530 9.811 22.761 0.3310 -0.0460 -0.4250 +34725TIP3 H159567 1.603 9.751 22.744 0.6276 0.0197 0.5725 +34725TIP3 H259568 1.466 9.791 22.692 -0.4107 -2.8558 0.9086 +34726TIP3 OH259569 9.637 0.272 19.633 -0.0395 0.0500 -0.5746 +34726TIP3 H159570 9.728 0.268 19.605 0.1384 0.3468 -0.0509 +34726TIP3 H259571 9.587 0.264 19.552 0.4717 1.9633 -1.1110 +34727TIP3 OH259572 3.450 1.474 2.089 0.2708 -0.0103 0.0632 +34727TIP3 H159573 3.403 1.554 2.065 0.3121 -0.7254 -2.8156 +34727TIP3 H259574 3.522 1.469 2.026 1.2804 -1.4564 1.2637 +34728TIP3 OH259575 2.031 6.262 2.246 -0.1132 0.2735 0.0971 +34728TIP3 H159576 2.045 6.186 2.301 1.4500 0.2139 -0.3361 +34728TIP3 H259577 2.118 6.285 2.213 -1.0858 -0.7543 -3.7348 +34729TIP3 OH259578 6.696 3.504 2.152 0.3087 0.0539 0.1742 +34729TIP3 H159579 6.601 3.515 2.150 0.2876 0.2719 1.5812 +34729TIP3 H259580 6.715 3.441 2.081 -0.8900 -0.1129 -0.0094 +34730TIP3 OH259581 1.474 6.696 0.389 1.0160 -0.1537 0.7846 +34730TIP3 H159582 1.543 6.643 0.350 0.6743 -0.0451 0.0239 +34730TIP3 H259583 1.466 6.772 0.331 0.9578 0.3458 1.4282 +34731TIP3 OH259584 5.758 3.738 20.722 -0.5043 -0.2969 0.0811 +34731TIP3 H159585 5.800 3.670 20.670 0.1582 1.0757 -1.2451 +34731TIP3 H259586 5.830 3.781 20.768 -0.6132 0.9719 -0.8785 +34732TIP3 OH259587 7.621 7.375 2.301 -0.0279 -0.5125 -0.1792 +34732TIP3 H159588 7.664 7.319 2.366 0.9728 0.4044 -0.0217 +34732TIP3 H259589 7.528 7.359 2.314 0.0742 0.4491 2.2704 +34733TIP3 OH259590 10.406 4.985 20.014 -0.3441 0.9048 0.0997 +34733TIP3 H159591 10.320 5.026 20.019 -1.0196 -0.5006 0.5662 +34733TIP3 H259592 10.442 5.015 19.931 -2.3089 -0.3518 -1.3008 +34734TIP3 OH259593 5.301 3.387 0.474 0.5311 0.1197 -0.2999 +34734TIP3 H159594 5.240 3.320 0.506 0.2251 0.6886 0.3396 +34734TIP3 H259595 5.290 3.386 0.379 1.0217 -1.1962 -0.3726 +34735TIP3 OH259596 9.709 4.347 0.741 -0.4420 -0.0661 -0.1242 +34735TIP3 H159597 9.753 4.431 0.754 0.0552 -0.2634 -0.5279 +34735TIP3 H259598 9.626 4.356 0.789 -0.0868 0.3994 0.4100 +34736TIP3 OH259599 3.924 5.559 21.710 -0.9561 -0.1135 0.4458 +34736TIP3 H159600 3.917 5.640 21.762 1.0576 1.0417 -0.9308 +34736TIP3 H259601 4.003 5.517 21.743 -1.3710 -0.9623 0.3807 +34737TIP3 OH259602 11.722 8.950 0.112 0.3959 -0.2915 -0.3808 +34737TIP3 H159603 11.636 8.932 0.075 0.8554 -1.5571 -0.9132 +34737TIP3 H259604 11.718 9.040 0.142 -0.8621 -0.0948 -1.0986 +34738TIP3 OH259605 4.732 10.439 4.563 0.2870 -0.7816 -0.4914 +34738TIP3 H159606 4.759 10.437 4.471 1.1920 0.0617 -0.2629 +34738TIP3 H259607 4.637 10.429 4.560 -0.0336 1.7568 -1.6997 +34739TIP3 OH259608 4.893 0.098 -0.012 -0.0450 -0.3779 -0.3106 +34739TIP3 H159609 4.825 0.165 -0.005 0.0227 -0.3534 0.1459 +34739TIP3 H259610 4.967 0.133 0.037 0.3022 -0.4049 -0.8076 +34740TIP3 OH259611 7.036 3.484 1.460 0.2517 -0.3808 0.0036 +34740TIP3 H159612 7.120 3.477 1.506 0.1121 -0.2083 0.2861 +34740TIP3 H259613 6.997 3.397 1.470 0.8013 -0.7538 -0.9254 +34741TIP3 OH259614 5.926 5.627 2.877 -0.1311 0.0221 -0.4623 +34741TIP3 H159615 5.942 5.710 2.832 0.1163 0.0834 -0.2645 +34741TIP3 H259616 5.962 5.640 2.965 -0.3817 -0.1846 -0.3293 +34742TIP3 OH259617 6.274 0.336 20.431 0.2377 -0.3092 0.0772 +34742TIP3 H159618 6.186 0.358 20.399 0.6011 -0.3426 -1.0088 +34742TIP3 H259619 6.279 0.376 20.518 -0.6066 0.2827 -0.1299 +34743TIP3 OH259620 10.371 8.602 2.885 0.0165 0.3746 0.0868 +34743TIP3 H159621 10.332 8.621 2.799 0.5932 0.4713 -0.1587 +34743TIP3 H259622 10.460 8.573 2.865 -0.5250 -1.7105 0.5284 +34744TIP3 OH259623 11.223 7.882 0.346 -0.1401 0.0985 -0.0779 +34744TIP3 H159624 11.133 7.879 0.377 -0.4436 -1.4133 -1.0485 +34744TIP3 H259625 11.216 7.895 0.251 0.6349 -0.7838 -0.2690 +34745TIP3 OH259626 7.989 4.484 1.646 0.2961 -0.5479 -0.5223 +34745TIP3 H159627 8.035 4.568 1.654 0.8167 -0.6918 -1.7831 +34745TIP3 H259628 8.054 4.425 1.610 -0.8332 -0.7734 -2.2959 +34746TIP3 OH259629 3.443 7.614 4.540 -0.0365 0.1597 0.3156 +34746TIP3 H159630 3.406 7.681 4.481 -0.4843 0.3115 0.7657 +34746TIP3 H259631 3.535 7.639 4.548 0.1108 -0.0435 -0.5720 +34747TIP3 OH259632 0.100 6.660 21.023 0.9122 -0.3670 0.5281 +34747TIP3 H159633 0.014 6.617 21.027 0.6025 0.3084 1.2204 +34747TIP3 H259634 0.162 6.590 21.045 0.2952 -0.1126 3.4719 +34748TIP3 OH259635 6.947 10.797 20.992 0.2876 -0.0261 -0.4905 +34748TIP3 H159636 6.988 10.746 21.061 -0.9009 -0.4526 -0.0762 +34748TIP3 H259637 6.904 10.732 20.936 2.0028 0.2190 -2.2030 +34749TIP3 OH259638 9.266 10.720 0.598 0.3871 0.0541 0.3174 +34749TIP3 H159639 9.263 10.720 0.694 0.3234 -1.5716 0.3557 +34749TIP3 H259640 9.193 10.665 0.572 -0.6636 1.8826 -0.7676 +34750TIP3 OH259641 9.260 3.897 3.611 0.1652 0.0234 0.3124 +34750TIP3 H159642 9.303 3.871 3.530 1.1811 -1.5724 1.3108 +34750TIP3 H259643 9.213 3.978 3.589 -0.0618 -0.6888 -1.9806 +34751TIP3 OH259644 7.396 5.004 3.338 0.2997 0.2723 0.0824 +34751TIP3 H159645 7.476 4.971 3.379 1.0598 1.2843 -0.5520 +34751TIP3 H259646 7.341 4.926 3.327 1.7930 -0.7007 -0.8117 +34752TIP3 OH259647 8.588 0.439 22.868 0.1686 -0.1550 0.1528 +34752TIP3 H159648 8.667 0.387 22.852 1.3458 1.4431 0.5501 +34752TIP3 H259649 8.581 0.496 22.792 -0.0088 0.4349 0.6083 +34753TIP3 OH259650 10.319 3.786 1.902 0.3096 0.4771 0.2457 +34753TIP3 H159651 10.376 3.794 1.825 1.5008 0.9544 1.1352 +34753TIP3 H259652 10.379 3.765 1.974 -0.4155 2.4316 1.5023 +34754TIP3 OH259653 1.644 2.341 0.479 0.2139 0.3091 -0.1735 +34754TIP3 H159654 1.686 2.255 0.491 -1.1873 -0.3647 0.0261 +34754TIP3 H259655 1.650 2.382 0.566 -2.9738 -1.4130 1.0211 +34755TIP3 OH259656 5.340 1.911 21.168 0.0233 0.3013 -0.1091 +34755TIP3 H159657 5.339 2.006 21.156 -1.1571 0.6627 2.2774 +34755TIP3 H259658 5.248 1.885 21.165 0.3396 -0.8321 -0.9342 +34756TIP3 OH259659 3.907 8.697 22.155 0.0327 0.2665 -0.2886 +34756TIP3 H159660 4.000 8.696 22.131 0.3717 -0.5854 0.9853 +34756TIP3 H259661 3.896 8.777 22.206 -0.0994 0.7179 -1.0123 +34757TIP3 OH259662 5.201 1.873 2.471 -0.6504 0.3890 -0.4370 +34757TIP3 H159663 5.258 1.808 2.512 -2.1955 0.4643 2.0675 +34757TIP3 H259664 5.174 1.929 2.543 -0.9556 2.6419 -2.1881 +34758TIP3 OH259665 11.536 11.441 23.418 -0.0039 0.2783 -0.3103 +34758TIP3 H159666 11.583 11.359 23.398 -1.0950 -0.2444 -0.8014 +34758TIP3 H259667 11.445 11.415 23.426 -0.3226 1.4083 -0.1235 +34759TIP3 OH259668 11.371 4.634 0.214 -0.6371 0.2108 -0.0149 +34759TIP3 H159669 11.284 4.664 0.242 -0.2230 1.4174 0.0244 +34759TIP3 H259670 11.374 4.657 0.121 -0.3466 0.1954 -0.0076 +34760TIP3 OH259671 11.514 3.202 22.181 -0.2055 0.2341 0.1519 +34760TIP3 H159672 11.548 3.214 22.092 -1.9792 1.2587 -0.4387 +34760TIP3 H259673 11.524 3.288 22.221 0.0136 -0.0649 0.7449 +34761TIP3 OH259674 6.916 6.662 0.779 -0.2291 -0.2639 0.0330 +34761TIP3 H159675 6.901 6.720 0.854 0.2342 0.6321 -0.5472 +34761TIP3 H259676 6.834 6.666 0.729 -0.6222 -1.0416 0.5920 +34762TIP3 OH259677 11.247 5.879 0.168 0.1740 0.0239 0.4659 +34762TIP3 H159678 11.173 5.909 0.220 -0.1137 1.7930 -0.8752 +34762TIP3 H259679 11.225 5.789 0.144 -0.5125 -0.2005 1.8491 +34763TIP3 OH259680 1.886 0.178 1.008 -0.5838 -0.8291 0.1962 +34763TIP3 H159681 1.822 0.155 0.941 0.3001 -1.6903 -0.3711 +34763TIP3 H259682 1.970 0.175 0.963 -0.1897 1.3304 0.6491 +34764TIP3 OH259683 1.999 7.986 1.759 0.2806 -0.8301 0.2885 +34764TIP3 H159684 1.973 7.955 1.672 0.5522 1.4083 -0.6786 +34764TIP3 H259685 2.095 7.986 1.757 0.2931 -0.0808 0.2725 +34765TIP3 OH259686 2.782 9.835 22.222 -0.6820 -0.6661 -0.1512 +34765TIP3 H159687 2.734 9.752 22.214 -0.5917 -0.6394 -1.0236 +34765TIP3 H259688 2.727 9.888 22.280 0.1173 -1.9465 1.9199 +34766TIP3 OH259689 5.374 10.079 1.916 -0.3741 0.0836 0.5085 +34766TIP3 H159690 5.307 10.021 1.951 1.8324 -1.4293 2.5891 +34766TIP3 H259691 5.426 10.023 1.857 0.4580 0.5162 0.8065 +34767TIP3 OH259692 10.123 1.961 1.263 0.3119 -0.2437 0.6896 +34767TIP3 H159693 10.203 1.981 1.216 0.0777 5.8515 2.0847 +34767TIP3 H259694 10.055 1.957 1.196 0.9809 0.9181 -0.0774 +34768TIP3 OH259695 3.310 8.016 0.315 -0.0251 -0.2257 -0.4421 +34768TIP3 H159696 3.368 8.082 0.276 -1.4638 -0.8589 -4.0674 +34768TIP3 H259697 3.368 7.943 0.337 1.4799 1.7466 2.9275 +34769TIP3 OH259698 6.792 9.950 2.530 0.2456 -0.6362 -0.0325 +34769TIP3 H159699 6.776 9.881 2.595 1.0401 -0.5741 0.2432 +34769TIP3 H259700 6.802 9.902 2.448 0.0996 -0.7949 0.0404 +34770TIP3 OH259701 5.760 5.050 22.500 -0.3574 -0.4929 -0.2565 +34770TIP3 H159702 5.836 5.013 22.544 -0.7257 -1.5467 -0.4723 +34770TIP3 H259703 5.700 4.976 22.489 -0.7991 0.0024 -1.3997 +34771TIP3 OH259704 6.370 10.763 2.099 -0.1721 0.3469 -0.5433 +34771TIP3 H159705 6.328 10.811 2.028 -1.3620 -0.5780 -0.5168 +34771TIP3 H259706 6.409 10.830 2.154 -1.0612 1.2241 -0.9489 +34772TIP3 OH259707 1.060 5.585 19.631 0.4636 0.1159 0.1523 +34772TIP3 H159708 0.967 5.599 19.647 0.2605 0.4348 -1.1794 +34772TIP3 H259709 1.065 5.551 19.542 1.7110 1.6361 -0.4243 +34773TIP3 OH259710 3.948 7.052 2.160 -0.0048 0.4895 -0.2220 +34773TIP3 H159711 3.854 7.068 2.168 0.2055 1.8698 -0.3682 +34773TIP3 H259712 3.959 7.016 2.072 -0.5399 -0.9642 0.2755 +34774TIP3 OH259713 8.149 3.058 22.599 -0.2801 -0.2345 0.4101 +34774TIP3 H159714 8.171 3.028 22.511 -1.0157 -1.3259 0.5674 +34774TIP3 H259715 8.227 3.104 22.629 0.4690 -0.9750 -0.3304 +34775TIP3 OH259716 5.570 4.520 1.427 0.2925 0.2167 -0.1627 +34775TIP3 H159717 5.561 4.613 1.448 -1.8017 -0.0413 0.3037 +34775TIP3 H259718 5.534 4.512 1.338 -2.7507 -0.5749 1.0147 +34776TIP3 OH259719 3.299 6.786 3.400 0.5422 0.4891 0.1429 +34776TIP3 H159720 3.375 6.733 3.423 1.5067 1.2815 -1.1215 +34776TIP3 H259721 3.326 6.876 3.419 -0.4857 0.6894 0.7210 +34777TIP3 OH259722 5.614 9.073 22.796 -0.1243 -0.1083 -0.2849 +34777TIP3 H159723 5.549 9.017 22.839 -0.3772 0.7344 0.4485 +34777TIP3 H259724 5.697 9.026 22.808 0.0935 0.7904 2.5234 +34778TIP3 OH259725 3.851 11.692 15.995 -0.3974 0.2253 0.0835 +34778TIP3 H159726 3.835 11.600 16.018 1.0872 0.0766 0.5912 +34778TIP3 H259727 3.892 11.729 16.072 0.0325 1.0327 -0.5247 +34779TIP3 OH259728 1.846 3.537 20.981 0.1133 0.3425 -0.2430 +34779TIP3 H159729 1.801 3.560 21.063 -2.9006 0.2983 -1.7418 +34779TIP3 H259730 1.877 3.447 20.995 -0.1139 0.4286 0.9202 +34780TIP3 OH259731 8.272 3.318 0.099 0.5276 0.5509 0.0174 +34780TIP3 H159732 8.329 3.384 0.138 0.8217 -0.4094 1.2939 +34780TIP3 H259733 8.196 3.315 0.158 -0.4807 1.2198 -1.1998 +34781TIP3 OH259734 2.405 3.935 20.581 0.2010 -0.3884 0.6948 +34781TIP3 H159735 2.355 3.993 20.639 -0.0207 -1.0178 1.1385 +34781TIP3 H259736 2.387 3.969 20.493 -1.1600 -0.6971 0.8232 +34782TIP3 OH259737 4.195 0.395 21.742 -0.1671 -0.7325 0.2612 +34782TIP3 H159738 4.284 0.410 21.709 0.1308 -1.3938 0.7281 +34782TIP3 H259739 4.191 0.442 21.825 -0.1139 -1.0457 0.4420 +34783TIP3 OH259740 4.471 7.321 22.271 0.2585 -0.0795 -0.2144 +34783TIP3 H159741 4.473 7.408 22.310 0.5991 0.3420 -1.1411 +34783TIP3 H259742 4.419 7.268 22.332 -0.7248 0.9925 -0.0821 +34784TIP3 OH259743 9.560 9.727 0.738 0.0763 0.3054 1.1823 +34784TIP3 H159744 9.567 9.744 0.644 3.4134 2.8466 1.7159 +34784TIP3 H259745 9.526 9.638 0.743 -2.2716 0.8064 -2.3339 +34785TIP3 OH259746 11.714 11.099 0.498 -1.2402 0.1987 0.5330 +34785TIP3 H159747 11.649 11.066 0.436 -1.8440 -1.4165 1.9301 +34785TIP3 H259748 11.669 11.096 0.583 -0.6653 2.9161 1.0425 +34786TIP3 OH259749 1.974 2.600 20.160 0.2455 -0.0321 -0.1150 +34786TIP3 H159750 1.990 2.671 20.098 -1.2161 0.8667 0.4556 +34786TIP3 H259751 2.006 2.634 20.244 -1.8292 0.6828 0.4790 +34787TIP3 OH259752 9.563 8.732 22.623 -0.3982 0.5582 0.2430 +34787TIP3 H159753 9.563 8.665 22.555 0.8092 0.5023 0.2881 +34787TIP3 H259754 9.470 8.752 22.636 -0.8787 -1.7572 0.8565 +34788TIP3 OH259755 0.643 8.160 23.367 -0.1746 -0.6281 -0.5028 +34788TIP3 H159756 0.693 8.079 23.369 0.1461 -0.4224 0.3095 +34788TIP3 H259757 0.685 8.215 23.433 -0.1895 0.3156 -1.2568 +34789TIP3 OH259758 4.244 4.571 21.219 -0.3813 -0.4747 0.2797 +34789TIP3 H159759 4.262 4.658 21.183 1.6431 -0.5910 0.9264 +34789TIP3 H259760 4.148 4.569 21.228 -0.5133 1.4854 -0.2143 +34790TIP3 OH259761 11.004 0.326 2.036 0.4418 -0.5030 -0.3698 +34790TIP3 H159762 10.965 0.406 2.000 -1.1536 -1.2514 -0.4200 +34790TIP3 H259763 11.024 0.273 1.959 -2.3455 -1.8215 -0.3147 +34791TIP3 OH259764 5.494 5.252 20.161 -0.0966 0.2235 0.1533 +34791TIP3 H159765 5.522 5.343 20.156 -0.3677 0.2444 -1.7260 +34791TIP3 H259766 5.530 5.220 20.244 1.4183 1.5698 0.0641 +34792TIP3 OH259767 1.426 5.009 22.654 0.0444 0.6416 -0.4909 +34792TIP3 H159768 1.465 5.096 22.647 -0.5430 0.8100 -1.9402 +34792TIP3 H259769 1.442 4.983 22.745 0.7378 2.0119 -0.1962 +34793TIP3 OH259770 11.157 0.477 21.587 -0.5449 -0.1779 0.1511 +34793TIP3 H159771 11.136 0.506 21.676 0.4847 3.0615 -0.5342 +34793TIP3 H259772 11.248 0.503 21.574 -0.6865 -0.5329 -1.8810 +34794TIP3 OH259773 10.099 8.565 21.877 0.0064 0.4543 0.0823 +34794TIP3 H159774 10.155 8.577 21.953 -0.8748 -0.3111 0.8884 +34794TIP3 H259775 10.154 8.519 21.813 -0.1461 -1.9035 1.5211 +34795TIP3 OH259776 1.104 7.423 3.126 -0.3538 0.3541 0.3723 +34795TIP3 H159777 1.168 7.451 3.061 -0.4308 -0.8131 -0.2251 +34795TIP3 H259778 1.022 7.465 3.099 -0.1280 0.8330 0.4168 +34796TIP3 OH259779 5.786 3.262 0.726 0.2395 0.0762 0.0210 +34796TIP3 H159780 5.847 3.248 0.798 0.3666 1.5225 0.2267 +34796TIP3 H259781 5.839 3.300 0.656 -0.5382 2.2276 0.5329 +34797TIP3 OH259782 0.219 4.071 0.506 0.3348 -0.1156 -0.5113 +34797TIP3 H159783 0.236 4.146 0.562 -1.8130 -0.8633 1.2986 +34797TIP3 H259784 0.146 4.099 0.451 -0.0445 -0.6356 -0.2814 +34798TIP3 OH259785 5.569 2.848 1.206 0.3743 0.0656 -0.1158 +34798TIP3 H159786 5.481 2.822 1.183 -0.0213 2.2163 -1.3825 +34798TIP3 H259787 5.622 2.769 1.195 -1.0224 -0.7228 -1.5526 +34799TIP3 OH259788 7.283 6.533 19.083 -0.2149 0.0587 -0.0914 +34799TIP3 H159789 7.280 6.515 19.177 -0.7018 1.2673 0.1445 +34799TIP3 H259790 7.266 6.449 19.042 -0.6305 -0.3634 0.9073 +34800TIP3 OH259791 0.121 7.755 23.022 0.1830 -0.2332 0.3710 +34800TIP3 H159792 0.157 7.687 22.965 -0.8150 0.0328 -0.6032 +34800TIP3 H259793 0.198 7.801 23.056 0.8011 -0.2282 -0.9754 +34801TIP3 OH259794 8.793 0.134 20.907 0.7019 0.2459 0.0646 +34801TIP3 H159795 8.817 0.180 20.988 0.1940 -1.3129 1.1678 +34801TIP3 H259796 8.774 0.044 20.936 0.6513 -0.3927 -1.8279 +34802TIP3 OH259797 0.252 8.312 1.913 -0.2245 0.0630 0.1503 +34802TIP3 H159798 0.335 8.337 1.872 0.1300 0.4923 1.0917 +34802TIP3 H259799 0.271 8.312 2.007 -1.1267 -0.4620 0.3413 +34803TIP3 OH259800 3.113 5.810 3.928 0.2724 -0.2276 -0.2062 +34803TIP3 H159801 3.190 5.839 3.880 -0.1263 0.4524 -0.4329 +34803TIP3 H259802 3.100 5.876 3.996 -0.7496 0.2507 -0.8465 +34804TIP3 OH259803 9.147 1.777 1.208 -0.1338 0.8070 0.0299 +34804TIP3 H159804 9.224 1.721 1.204 0.0816 1.0668 0.5154 +34804TIP3 H259805 9.157 1.827 1.289 -1.4435 -0.0615 0.7676 +34805TIP3 OH259806 1.386 5.491 2.734 0.0097 0.8528 0.0816 +34805TIP3 H159807 1.369 5.516 2.825 0.0308 0.1457 0.2839 +34805TIP3 H259808 1.405 5.574 2.690 1.2625 1.0914 0.9995 +34806TIP3 OH259809 9.268 4.617 21.459 0.2765 -0.2342 0.2589 +34806TIP3 H159810 9.199 4.575 21.511 1.1348 -1.6909 0.2885 +34806TIP3 H259811 9.267 4.708 21.487 0.5429 -0.9092 2.6796 +34807TIP3 OH259812 8.072 2.444 2.849 0.1622 0.0470 -0.2861 +34807TIP3 H159813 8.032 2.361 2.823 -0.9254 1.2966 -2.9308 +34807TIP3 H259814 7.999 2.505 2.854 1.0834 1.1162 0.5027 +34808TIP3 OH259815 9.759 8.846 1.350 -0.0296 0.3093 -0.2861 +34808TIP3 H159816 9.737 8.878 1.437 -0.0798 0.3789 -0.3246 +34808TIP3 H259817 9.802 8.762 1.366 -1.9825 -0.7532 -0.2733 +34809TIP3 OH259818 1.605 8.408 20.950 0.2897 -0.5331 -0.4485 +34809TIP3 H159819 1.690 8.404 20.905 0.2854 -3.9193 -0.4243 +34809TIP3 H259820 1.547 8.449 20.887 1.0309 -2.1628 -2.3077 +34810TIP3 OH259821 3.699 3.877 2.935 1.2552 0.1589 -0.1152 +34810TIP3 H159822 3.709 3.784 2.915 0.8785 -0.3174 1.7487 +34810TIP3 H259823 3.635 3.908 2.871 2.2316 -0.5706 -1.4942 +34811TIP3 OH259824 4.154 3.235 19.338 0.1308 -0.1676 -0.0392 +34811TIP3 H159825 4.126 3.249 19.429 -0.8887 -2.3785 0.0394 +34811TIP3 H259826 4.149 3.322 19.298 0.7833 0.8913 2.0438 +34812TIP3 OH259827 7.385 2.636 23.023 -0.3729 -0.2076 0.5905 +34812TIP3 H159828 7.361 2.642 22.930 -0.0633 -0.2918 0.5058 +34812TIP3 H259829 7.428 2.719 23.042 0.1964 -0.4786 0.4805 +34813TIP3 OH259830 10.655 2.782 22.386 0.1975 -0.3196 -0.3027 +34813TIP3 H159831 10.623 2.734 22.463 -0.3518 -0.2455 -0.4820 +34813TIP3 H259832 10.582 2.837 22.360 0.1001 -0.9456 -1.3774 +34814TIP3 OH259833 0.018 10.707 20.080 -0.2440 0.3637 0.0788 +34814TIP3 H159834 -0.038 10.740 20.010 -0.7598 2.0013 1.2154 +34814TIP3 H259835 0.062 10.784 20.114 -0.1106 -0.3798 1.6659 +34815TIP3 OH259836 5.272 9.663 22.967 -0.3297 0.2224 0.4216 +34815TIP3 H159837 5.291 9.570 22.980 0.0763 0.2336 -0.0210 +34815TIP3 H259838 5.188 9.677 23.010 -0.2703 -0.2920 0.7166 +34816TIP3 OH259839 5.676 1.087 1.825 -0.0844 -0.4644 0.2524 +34816TIP3 H159840 5.665 1.036 1.745 1.4151 -0.0558 -0.2448 +34816TIP3 H259841 5.681 1.178 1.795 -1.8529 -0.0563 1.0481 +34817TIP3 OH259842 5.729 10.835 20.215 0.4754 0.0635 0.3802 +34817TIP3 H159843 5.668 10.871 20.150 0.5786 0.1523 0.3337 +34817TIP3 H259844 5.679 10.837 20.297 -0.5800 -2.4287 -0.1212 +34818TIP3 OH259845 10.355 10.376 20.647 0.6215 -0.2151 -0.1603 +34818TIP3 H159846 10.374 10.342 20.559 -0.2026 -2.5249 0.4995 +34818TIP3 H259847 10.440 10.407 20.679 1.0775 -0.0338 -1.4500 +34819TIP3 OH259848 4.016 6.345 21.243 0.1115 -0.7367 0.5784 +34819TIP3 H159849 4.103 6.315 21.269 0.6603 1.6138 1.7556 +34819TIP3 H259850 4.019 6.440 21.254 -1.9899 -0.3588 -1.2924 +34820TIP3 OH259851 2.754 6.510 1.281 -0.7852 0.9618 0.1509 +34820TIP3 H159852 2.770 6.421 1.249 -1.4935 0.8909 -0.0109 +34820TIP3 H259853 2.706 6.497 1.363 1.2168 1.1265 1.4436 +34821TIP3 OH259854 7.665 0.863 21.396 0.0210 -0.1440 -0.2280 +34821TIP3 H159855 7.713 0.801 21.450 -0.5286 0.4107 0.9335 +34821TIP3 H259856 7.733 0.918 21.357 0.3898 0.0022 0.5959 +34822TIP3 OH259857 10.061 9.598 21.259 -0.1096 -0.3383 -0.6231 +34822TIP3 H159858 10.021 9.599 21.172 -0.4982 0.2317 -0.4421 +34822TIP3 H259859 9.996 9.639 21.316 -0.4343 -1.9128 0.2043 +34823TIP3 OH259860 10.366 11.439 2.864 -0.7758 0.4044 0.6447 +34823TIP3 H159861 10.458 11.418 2.848 -0.0341 1.2676 3.3023 +34823TIP3 H259862 10.333 11.365 2.916 -1.7661 -0.1227 -0.6686 +34824TIP3 OH259863 1.945 1.944 22.496 0.3482 -0.3466 0.7399 +34824TIP3 H159864 1.892 1.908 22.568 0.0873 -1.6983 -0.1026 +34824TIP3 H259865 1.882 1.988 22.439 0.3737 -0.4518 0.6317 +34825TIP3 OH259866 8.348 6.800 22.947 0.7106 -0.6140 0.3545 +34825TIP3 H159867 8.435 6.777 22.980 0.2493 -1.7260 0.8301 +34825TIP3 H259868 8.353 6.786 22.852 1.3337 0.3133 0.2304 +34826TIP3 OH259869 7.920 3.457 23.327 0.5136 -0.0606 -0.5627 +34826TIP3 H159870 8.003 3.431 23.369 0.5511 -0.7046 -1.0102 +34826TIP3 H259871 7.859 3.467 23.400 0.6798 -0.7732 -0.3148 +34827TIP3 OH259872 4.994 3.597 21.763 -0.4928 -0.2564 0.4158 +34827TIP3 H159873 4.956 3.684 21.765 -0.9676 -0.4670 1.8694 +34827TIP3 H259874 5.085 3.609 21.791 -0.5458 -0.2215 0.5723 +34828TIP3 OH259875 4.110 3.611 3.520 0.1291 -0.0391 -0.3568 +34828TIP3 H159876 4.202 3.596 3.541 -0.5692 -2.1774 1.6334 +34828TIP3 H259877 4.093 3.554 3.445 -0.1136 -1.7568 0.9230 +34829TIP3 OH259878 9.122 5.474 21.048 0.3212 0.1270 -0.2369 +34829TIP3 H159879 9.207 5.451 21.010 0.3006 -1.1882 0.4488 +34829TIP3 H259880 9.143 5.509 21.135 0.1449 -0.4074 0.0201 +34830TIP3 OH259881 5.922 5.353 3.362 -0.4123 -0.2985 0.1254 +34830TIP3 H159882 5.845 5.400 3.331 0.8090 1.4557 -0.3496 +34830TIP3 H259883 5.925 5.274 3.308 -0.7865 0.5868 -1.2311 +34831TIP3 OH259884 0.172 10.747 21.687 -0.1060 -0.4541 0.3345 +34831TIP3 H159885 0.104 10.700 21.638 -1.1809 0.8458 0.5113 +34831TIP3 H259886 0.124 10.817 21.731 1.6429 1.9435 -1.3388 +34832TIP3 OH259887 2.473 3.307 0.194 -0.0154 -0.5641 -0.2661 +34832TIP3 H159888 2.491 3.382 0.250 0.8194 -0.0243 -1.2067 +34832TIP3 H259889 2.535 3.316 0.121 0.3824 -2.3802 -0.2136 +34833TIP3 OH259890 3.291 4.833 3.982 0.3271 -0.1969 -0.0748 +34833TIP3 H159891 3.381 4.861 3.965 0.0886 1.0317 0.5153 +34833TIP3 H259892 3.238 4.889 3.926 -0.0240 -2.0205 -1.6562 +34834TIP3 OH259893 11.516 6.811 2.427 -0.3911 -0.6105 -0.3210 +34834TIP3 H159894 11.517 6.883 2.364 0.5866 -1.0166 -0.7980 +34834TIP3 H259895 11.456 6.839 2.496 -0.0172 0.6516 -0.4966 +34835TIP3 OH259896 7.396 9.458 21.427 0.7524 0.5355 -0.3793 +34835TIP3 H159897 7.484 9.464 21.390 0.9580 0.5082 0.0981 +34835TIP3 H259898 7.410 9.431 21.518 0.3895 2.7234 0.3874 +34836TIP3 OH259899 6.507 2.863 21.528 -0.3394 0.1737 -0.2272 +34836TIP3 H159900 6.417 2.897 21.519 0.2032 1.2548 -2.0939 +34836TIP3 H259901 6.499 2.792 21.592 -2.6341 -0.1554 -0.7706 +34837TIP3 OH259902 8.709 0.731 2.195 -0.1225 0.4343 0.4908 +34837TIP3 H159903 8.632 0.674 2.185 -1.9754 2.2913 2.8173 +34837TIP3 H259904 8.676 0.819 2.179 2.6013 1.0564 -2.7846 +34838TIP3 OH259905 9.932 2.899 4.447 -0.3167 -0.4772 -0.1987 +34838TIP3 H159906 9.848 2.882 4.490 1.3378 -2.3810 2.6240 +34838TIP3 H259907 9.932 2.842 4.371 -1.1869 -1.2424 0.3514 +34839TIP3 OH259908 11.108 8.813 3.965 0.4273 -0.4520 0.2131 +34839TIP3 H159909 11.181 8.875 3.964 1.2361 -1.3638 -1.3479 +34839TIP3 H259910 11.148 8.728 3.943 -0.7950 -1.3762 1.3508 +34840TIP3 OH259911 0.901 10.056 22.603 -0.2980 -0.5025 -0.0632 +34840TIP3 H159912 0.972 10.002 22.569 -0.5921 -0.7355 -0.3064 +34840TIP3 H259913 0.892 10.028 22.694 1.9644 1.6372 0.9232 +34841TIP3 OH259914 3.845 0.053 21.557 -0.2818 -0.2063 -0.1210 +34841TIP3 H159915 3.880 0.033 21.644 -0.7094 0.9938 0.3537 +34841TIP3 H259916 3.921 0.081 21.506 -0.1780 0.0247 0.1599 +34842TIP3 OH259917 1.682 10.714 22.022 -0.2505 0.5121 -0.1378 +34842TIP3 H159918 1.660 10.738 21.932 1.0932 -1.3067 -1.0041 +34842TIP3 H259919 1.760 10.765 22.042 1.4612 -1.4656 -1.2930 +34843TIP3 OH259920 11.122 8.151 0.600 -0.4965 0.4698 0.3329 +34843TIP3 H159921 11.061 8.224 0.610 -2.3139 -0.8067 -0.6216 +34843TIP3 H259922 11.067 8.079 0.567 1.4992 -0.8599 -0.2819 +34844TIP3 OH259923 8.272 1.890 22.821 -0.0395 0.0663 -0.2864 +34844TIP3 H159924 8.302 1.910 22.909 -0.9227 -0.2250 0.0803 +34844TIP3 H259925 8.213 1.816 22.831 -0.9536 0.6723 -0.9851 +34845TIP3 OH259926 7.745 2.836 1.976 -0.1503 -0.0253 -0.4355 +34845TIP3 H159927 7.801 2.886 2.035 -0.4186 -0.1793 -0.0480 +34845TIP3 H259928 7.777 2.746 1.985 0.3946 0.0807 -1.2031 +34846TIP3 OH259929 10.847 1.076 22.181 -0.2450 0.1544 1.0059 +34846TIP3 H159930 10.895 1.088 22.263 0.6669 -0.7734 0.6315 +34846TIP3 H259931 10.915 1.061 22.115 -1.0228 -2.5440 0.6808 +34847TIP3 OH259932 9.649 0.278 21.814 0.0067 0.4468 0.3134 +34847TIP3 H159933 9.591 0.324 21.875 1.4259 1.3928 1.0014 +34847TIP3 H259934 9.644 0.329 21.734 -1.5946 -0.5999 -0.2961 +34848TIP3 OH259935 6.307 2.668 23.550 0.4872 -0.2856 -0.3467 +34848TIP3 H159936 6.250 2.744 23.562 0.4472 -0.1872 -1.1332 +34848TIP3 H259937 6.386 2.703 23.510 -0.2416 -0.8848 -2.4498 +34849TIP3 OH259938 0.229 7.385 23.514 0.3938 -0.4845 0.2576 +34849TIP3 H159939 0.283 7.336 23.575 1.3910 1.0559 0.6692 +34849TIP3 H259940 0.227 7.474 23.549 -2.0738 -0.3713 0.0071 +34850TIP3 OH259941 10.046 8.736 3.941 0.3395 0.2343 0.3287 +34850TIP3 H159942 9.996 8.794 3.999 1.0780 -0.2107 1.4527 +34850TIP3 H259943 10.052 8.654 3.990 -0.3890 -0.6954 -1.0821 +34851TIP3 OH259944 3.592 8.777 20.643 0.0057 -0.6365 0.2896 +34851TIP3 H159945 3.542 8.776 20.725 2.0734 1.6502 1.7142 +34851TIP3 H259946 3.572 8.863 20.605 1.6329 -0.3062 0.1270 +34852TIP3 OH259947 7.661 2.606 22.843 -0.9389 -0.2387 0.1217 +34852TIP3 H159948 7.661 2.541 22.773 0.5388 -0.1988 0.0586 +34852TIP3 H259949 7.674 2.556 22.923 -1.0755 -0.1297 0.2133 +34853TIP3 OH259950 5.111 8.466 1.254 -0.4391 -0.3684 0.1879 +34853TIP3 H159951 5.081 8.552 1.283 0.1824 0.3176 -1.1193 +34853TIP3 H259952 5.206 8.475 1.247 -0.5330 -0.5974 -1.6891 +34854TIP3 OH259953 2.823 4.511 0.154 0.3213 0.4265 0.2976 +34854TIP3 H159954 2.759 4.440 0.163 -1.0162 1.6369 0.7775 +34854TIP3 H259955 2.818 4.535 0.061 -0.2534 0.8108 0.4257 +34855TIP3 OH259956 7.587 2.485 20.814 0.5346 0.3837 0.1893 +34855TIP3 H159957 7.592 2.514 20.905 -0.7666 0.5751 0.2177 +34855TIP3 H259958 7.495 2.465 20.800 0.7189 0.3324 -1.0814 +34856TIP3 OH259959 11.258 10.340 0.038 -0.0897 -0.3349 -0.0027 +34856TIP3 H159960 11.219 10.256 0.015 -0.2799 -0.1911 -0.2191 +34856TIP3 H259961 11.325 10.319 0.102 -0.4615 -0.6033 0.3081 +34857TIP3 OH259962 6.344 2.245 22.062 -0.1484 0.2911 -0.5987 +34857TIP3 H159963 6.437 2.251 22.082 -0.4539 0.6043 0.8768 +34857TIP3 H259964 6.310 2.333 22.077 -0.5890 0.3286 -1.7114 +34858TIP3 OH259965 7.006 5.098 0.284 -0.5430 0.5728 0.0882 +34858TIP3 H159966 7.064 5.022 0.283 -0.8589 0.2932 1.2636 +34858TIP3 H259967 6.918 5.061 0.285 -0.7052 0.9509 0.2917 +34859TIP3 OH259968 8.825 2.643 21.854 -0.1977 0.0172 -0.2194 +34859TIP3 H159969 8.767 2.713 21.882 1.5948 1.3145 0.4697 +34859TIP3 H259970 8.878 2.623 21.931 0.2476 -1.1395 -0.7948 +34860TIP3 OH259971 8.033 9.246 22.071 0.2761 0.1254 0.2366 +34860TIP3 H159972 8.006 9.219 22.158 1.0756 -0.0700 0.4332 +34860TIP3 H259973 7.974 9.318 22.049 1.6053 1.8245 1.9406 +34861TIP3 OH259974 1.432 1.976 22.914 -0.0840 -0.3858 0.1140 +34861TIP3 H159975 1.507 2.004 22.861 -0.0148 0.1560 0.4877 +34861TIP3 H259976 1.458 1.892 22.951 -0.0131 -0.6252 -0.4698 +34862TIP3 OH259977 1.085 11.402 2.735 -0.0786 -0.4360 -0.0914 +34862TIP3 H159978 1.056 11.333 2.795 -1.5276 -0.1147 -0.3860 +34862TIP3 H259979 1.129 11.466 2.791 2.2521 -2.0270 0.0645 +34863TIP3 OH259980 6.410 10.658 20.911 -0.1980 -0.1840 0.2061 +34863TIP3 H159981 6.466 10.594 20.953 -0.8712 -0.2795 0.9892 +34863TIP3 H259982 6.391 10.621 20.824 -0.3731 -0.9221 0.5550 +34864TIP3 OH259983 10.607 1.524 22.104 0.2199 -0.4782 -0.4536 +34864TIP3 H159984 10.626 1.486 22.189 -1.5073 -1.0227 -0.2749 +34864TIP3 H259985 10.598 1.449 22.045 1.1199 -0.1215 -1.0596 +34865TIP3 OH259986 7.233 4.847 20.710 -0.2482 0.1164 -0.0740 +34865TIP3 H159987 7.251 4.846 20.804 -3.6822 -0.1933 0.7405 +34865TIP3 H259988 7.267 4.931 20.680 0.6596 0.3577 1.4960 +34866TIP3 OH259989 1.758 1.309 0.870 -0.4350 0.4495 0.4907 +34866TIP3 H159990 1.821 1.268 0.812 -1.1405 0.3999 -0.2449 +34866TIP3 H259991 1.808 1.327 0.950 0.5496 0.5541 -0.1334 +34867TIP3 OH259992 11.095 8.992 0.463 -0.5054 -0.0542 0.0701 +34867TIP3 H159993 11.116 9.013 0.372 0.4417 0.7073 0.4424 +34867TIP3 H259994 11.125 8.901 0.474 -0.5358 -0.1184 -0.3534 +34868TIP3 OH259995 11.131 0.310 20.251 0.6712 -0.4942 0.0037 +34868TIP3 H159996 11.083 0.258 20.186 -2.0566 0.8673 0.7995 +34868TIP3 H259997 11.067 0.372 20.285 2.9812 1.3389 1.3466 +34869TIP3 OH259998 5.780 11.035 1.519 -0.2764 -0.0463 0.2469 +34869TIP3 H159999 5.737 11.035 1.604 0.8169 -0.0170 0.8160 +34869TIP3 H260000 5.806 10.943 1.505 0.6812 0.1631 0.5540 +34870TIP3 OH260001 2.380 9.440 1.647 0.1482 0.3570 0.7622 +34870TIP3 H160002 2.449 9.506 1.650 1.3263 -0.6752 -1.3380 +34870TIP3 H260003 2.394 9.394 1.564 -3.0512 0.0342 0.2547 +34871TIP3 OH260004 1.605 8.626 20.180 0.2987 0.0275 0.6505 +34871TIP3 H160005 1.582 8.546 20.133 1.2591 0.7494 -1.1337 +34871TIP3 H260006 1.699 8.636 20.166 0.2046 1.4637 0.8369 +34872TIP3 OH260007 1.790 9.302 1.445 0.2982 0.3440 -0.1442 +34872TIP3 H160008 1.820 9.363 1.512 -1.0154 0.4138 0.4131 +34872TIP3 H260009 1.850 9.315 1.371 0.2670 2.0355 0.0973 +34873TIP3 OH260010 0.036 3.395 23.477 -0.2514 -0.6971 -0.1928 +34873TIP3 H160011 0.070 3.309 23.500 -0.2730 -0.2695 1.5825 +34873TIP3 H260012 0.114 3.448 23.460 -0.2071 -0.8200 -0.3782 +34874TIP3 OH260013 2.954 10.833 1.462 0.2444 -0.4485 0.3994 +34874TIP3 H160014 3.007 10.834 1.542 -1.2211 0.1416 1.4062 +34874TIP3 H260015 2.993 10.902 1.408 0.3536 0.1634 1.2325 +34875TIP3 OH260016 2.074 5.324 2.087 0.1568 0.5772 0.3419 +34875TIP3 H160017 2.139 5.395 2.088 1.8627 -0.8942 1.4369 +34875TIP3 H260018 2.125 5.245 2.108 -1.4537 -1.1794 -1.8522 +34876TIP3 OH260019 5.790 2.224 22.634 -0.3991 -0.1768 0.0588 +34876TIP3 H160020 5.870 2.202 22.681 -0.8231 -0.1354 0.8271 +34876TIP3 H260021 5.749 2.292 22.687 -0.2632 0.8131 -1.0624 +34877TIP3 OH260022 7.239 9.913 21.280 0.0462 0.2812 0.4212 +34877TIP3 H160023 7.268 10.001 21.305 -3.9494 1.9729 -0.1153 +34877TIP3 H260024 7.244 9.862 21.362 1.2073 1.3539 1.0475 +34878TIP3 OH260025 4.591 1.046 0.709 0.1247 -0.5243 -0.0076 +34878TIP3 H160026 4.513 1.092 0.679 0.5725 0.8405 0.8414 +34878TIP3 H260027 4.575 0.954 0.685 -0.6788 0.0806 -1.9612 +34879TIP3 OH260028 7.689 11.299 21.812 -0.3698 -0.0101 0.3023 +34879TIP3 H160029 7.605 11.343 21.804 -0.2579 -0.0703 -2.0032 +34879TIP3 H260030 7.682 11.223 21.753 0.7795 -0.8602 1.2183 +34880TIP3 OH260031 8.417 7.769 3.187 -0.6088 -0.1353 0.4847 +34880TIP3 H160032 8.464 7.768 3.103 -1.0403 -0.5417 0.2448 +34880TIP3 H260033 8.361 7.692 3.183 -1.2161 0.2878 0.8198 +34881TIP3 OH260034 2.663 10.492 22.788 0.0302 -0.0817 -0.2157 +34881TIP3 H160035 2.608 10.414 22.792 2.3977 -1.8128 0.9489 +34881TIP3 H260036 2.716 10.488 22.867 0.9997 2.1341 -0.6766 +34882TIP3 OH260037 6.116 0.159 23.043 0.2564 0.1157 0.3659 +34882TIP3 H160038 6.054 0.124 23.107 1.6618 -0.8395 1.2559 +34882TIP3 H260039 6.126 0.089 22.979 0.4296 0.2588 0.2348 +34883TIP3 OH260040 0.758 5.396 20.834 -0.3883 -0.2081 -0.5795 +34883TIP3 H160041 0.727 5.397 20.744 0.1568 -0.8947 -0.7803 +34883TIP3 H260042 0.706 5.327 20.877 0.2897 -0.8006 -0.7107 +34884TIP3 OH260043 6.871 6.106 3.231 -0.7399 -0.5148 -0.9656 +34884TIP3 H160044 6.857 6.136 3.141 -0.6274 0.2810 -0.7324 +34884TIP3 H260045 6.836 6.177 3.285 0.5822 -0.2611 -0.3856 +34885TIP3 OH260046 4.622 7.735 23.521 0.0794 0.5487 -0.4922 +34885TIP3 H160047 4.706 7.703 23.487 0.0450 0.4258 -0.4609 +34885TIP3 H260048 4.559 7.716 23.451 0.1000 0.7682 -0.5741 +34886TIP3 OH260049 6.435 1.522 19.733 0.1940 -0.2632 -0.1542 +34886TIP3 H160050 6.520 1.490 19.705 -0.1474 -1.2221 -0.1404 +34886TIP3 H260051 6.453 1.606 19.774 1.3581 -1.2019 1.3754 +34887TIP3 OH260052 10.535 1.218 23.344 0.4357 -0.0866 0.0196 +34887TIP3 H160053 10.485 1.291 23.381 -0.9117 -1.3692 0.8000 +34887TIP3 H260054 10.623 1.228 23.381 -0.2207 0.0970 1.6251 +34888TIP3 OH260055 6.544 6.182 2.477 -0.4508 0.0359 0.1659 +34888TIP3 H160056 6.574 6.188 2.568 -1.1080 0.9218 0.3313 +34888TIP3 H260057 6.623 6.195 2.425 -0.2369 0.5367 0.6048 +34889TIP3 OH260058 6.146 9.559 22.305 0.2531 0.7243 -0.4074 +34889TIP3 H160059 6.147 9.558 22.209 -2.2071 -1.2416 -0.5283 +34889TIP3 H260060 6.194 9.480 22.330 0.1617 0.7735 -0.0769 +34890TIP3 OH260061 8.620 0.501 0.304 0.3799 -0.5230 -0.2967 +34890TIP3 H160062 8.696 0.523 0.359 1.1509 -0.6952 -1.2723 +34890TIP3 H260063 8.629 0.558 0.228 -1.4250 0.6857 0.3436 +34891TIP3 OH260064 3.723 7.502 0.117 0.3090 0.1944 -0.0884 +34891TIP3 H160065 3.675 7.490 0.199 -1.1044 -0.6930 -1.0093 +34891TIP3 H260066 3.785 7.429 0.114 -0.0477 -0.1083 -0.0887 +34892TIP3 OH260067 8.752 8.035 22.578 -0.4710 -0.1669 0.0977 +34892TIP3 H160068 8.781 8.118 22.539 2.2017 -0.5102 1.1105 +34892TIP3 H260069 8.775 8.043 22.671 -1.6887 -1.4277 0.5349 +34893TIP3 OH260070 1.263 2.130 21.772 -0.3469 -0.0494 0.4608 +34893TIP3 H160071 1.274 2.065 21.702 -2.1613 0.7367 -0.6102 +34893TIP3 H260072 1.353 2.149 21.801 0.5054 -0.2141 -1.8431 +34894TIP3 OH260073 6.931 8.505 2.293 -0.4100 0.0496 -0.2429 +34894TIP3 H160074 7.011 8.453 2.284 -1.0212 -0.7872 -1.0161 +34894TIP3 H260075 6.958 8.594 2.271 0.2379 -0.2868 -0.8522 +34895TIP3 OH260076 10.933 1.358 3.327 0.3992 -0.4126 0.5091 +34895TIP3 H160077 10.848 1.372 3.286 0.6913 -0.2752 -0.0664 +34895TIP3 H260078 10.983 1.310 3.262 1.5832 1.6461 -0.2115 +34896TIP3 OH260079 1.094 4.181 0.106 -0.5232 0.3424 0.0089 +34896TIP3 H160080 1.182 4.148 0.086 -0.5835 -0.0023 0.3058 +34896TIP3 H260081 1.058 4.206 0.021 -1.3582 -2.4933 -0.5763 +34897TIP3 OH260082 3.624 1.350 2.658 0.4395 -0.1808 0.0358 +34897TIP3 H160083 3.570 1.429 2.666 1.2251 0.5060 -1.1259 +34897TIP3 H260084 3.704 1.371 2.706 1.0995 0.1699 -1.1875 +34898TIP3 OH260085 5.829 8.986 0.826 0.0382 -0.0520 0.3877 +34898TIP3 H160086 5.853 9.076 0.847 -1.1270 0.3783 -0.0334 +34898TIP3 H260087 5.737 8.991 0.800 0.4599 -1.0542 -1.4788 +34899TIP3 OH260088 6.054 9.596 22.024 0.5231 0.7849 0.2964 +34899TIP3 H160089 6.003 9.563 21.950 0.9063 0.0141 0.3711 +34899TIP3 H260090 6.135 9.629 21.984 1.0018 -0.1977 0.4172 +34900TIP3 OH260091 6.268 8.591 21.792 -0.0902 0.1174 -0.1941 +34900TIP3 H160092 6.314 8.668 21.759 1.2283 -0.6531 -0.2330 +34900TIP3 H260093 6.320 8.517 21.762 -1.6309 -0.8400 -0.6345 +34901TIP3 OH260094 7.599 6.504 21.600 -1.6453 -0.1981 0.5082 +34901TIP3 H160095 7.569 6.576 21.545 -0.1127 -0.1173 -0.2778 +34901TIP3 H260096 7.535 6.435 21.586 -0.9578 -0.4219 -1.9762 +34902TIP3 OH260097 8.029 2.859 21.542 -0.5038 -0.3259 -0.3229 +34902TIP3 H160098 8.118 2.895 21.545 -0.6395 0.0011 2.1114 +34902TIP3 H260099 8.041 2.766 21.524 0.2101 -0.0135 -1.5347 +34903TIP3 OH260100 4.276 10.729 19.717 -0.1775 -0.5700 -0.0536 +34903TIP3 H160101 4.353 10.680 19.743 -1.2210 -1.4361 1.5553 +34903TIP3 H260102 4.238 10.678 19.645 0.4194 -0.4469 -0.4624 +34904TIP3 OH260103 3.497 8.188 1.357 -0.0952 -0.2500 -0.0823 +34904TIP3 H160104 3.441 8.250 1.404 -1.5270 -1.0544 -0.6724 +34904TIP3 H260105 3.439 8.116 1.333 1.0994 -0.9136 -1.1041 +34905TIP3 OH260106 5.614 1.545 2.897 0.0170 0.2320 -0.1719 +34905TIP3 H160107 5.542 1.586 2.945 -0.3015 -0.3736 -0.1145 +34905TIP3 H260108 5.585 1.455 2.884 0.8351 -0.0656 -0.0051 +34906TIP3 OH260109 2.675 10.502 2.920 -0.0871 0.2102 -0.1560 +34906TIP3 H160110 2.735 10.447 2.970 0.9736 -2.3703 -3.8496 +34906TIP3 H260111 2.591 10.493 2.965 0.8847 -1.4040 1.4924 +34907TIP3 OH260112 3.864 3.513 3.164 -0.6783 0.2857 -0.1668 +34907TIP3 H160113 3.834 3.603 3.154 -0.7439 0.2539 -0.2573 +34907TIP3 H260114 3.956 3.521 3.189 -0.5910 0.3729 -0.5044 +34908TIP3 OH260115 2.623 2.211 0.976 -0.0412 0.0990 -0.3240 +34908TIP3 H160116 2.533 2.211 1.007 -0.5636 1.8276 -1.6646 +34908TIP3 H260117 2.620 2.164 0.892 0.2448 0.4245 -0.5197 +34909TIP3 OH260118 8.148 2.511 2.183 -0.2056 0.5198 -0.0431 +34909TIP3 H160119 8.143 2.429 2.133 -2.0756 0.5675 -0.0191 +34909TIP3 H260120 8.129 2.484 2.273 0.0622 0.8598 0.1140 +34910TIP3 OH260121 8.748 5.327 23.093 0.3032 -0.5811 0.1248 +34910TIP3 H160122 8.774 5.248 23.048 -1.5904 -0.5994 -1.0363 +34910TIP3 H260123 8.793 5.398 23.047 -0.8481 -0.6937 -1.2601 +34911TIP3 OH260124 6.458 7.166 21.725 0.1371 0.2017 0.4011 +34911TIP3 H160125 6.491 7.232 21.665 -0.1001 -0.3169 -0.3193 +34911TIP3 H260126 6.533 7.109 21.741 -0.4414 -1.2389 -1.5956 +34912TIP3 OH260127 6.597 0.878 23.294 0.5079 -0.0327 -0.0126 +34912TIP3 H160128 6.662 0.940 23.326 1.9786 -1.0408 -0.9111 +34912TIP3 H260129 6.589 0.898 23.200 -0.2497 -0.1172 0.0341 +34913TIP3 OH260130 3.422 9.289 0.896 -0.1725 0.4830 -0.2743 +34913TIP3 H160131 3.383 9.363 0.850 -0.7411 0.4255 0.1129 +34913TIP3 H260132 3.494 9.327 0.947 0.1481 0.6203 -0.8179 +34914TIP3 OH260133 6.327 3.446 2.312 0.1499 -0.0184 0.1893 +34914TIP3 H160134 6.343 3.408 2.398 -1.2484 0.0139 0.4842 +34914TIP3 H260135 6.322 3.371 2.253 0.0382 -0.1077 0.3140 +34915TIP3 OH260136 9.619 4.824 3.443 0.3394 -0.7159 0.1255 +34915TIP3 H160137 9.615 4.824 3.538 -2.2252 -1.6751 0.0993 +34915TIP3 H260138 9.679 4.752 3.421 0.9185 -0.5101 0.9963 +34916TIP3 OH260139 8.411 2.043 23.431 0.7213 -0.1755 -0.0265 +34916TIP3 H160140 8.434 1.966 23.379 -0.7827 -0.5472 -0.1783 +34916TIP3 H260141 8.414 2.116 23.369 2.0492 -0.1045 0.0955 +34917TIP3 OH260142 0.575 11.130 21.732 -0.2143 0.6051 0.1337 +34917TIP3 H160143 0.500 11.082 21.767 0.2404 0.4059 0.8651 +34917TIP3 H260144 0.585 11.205 21.792 1.2824 -0.3600 1.1681 +34918TIP3 OH260145 2.634 10.563 23.418 0.1182 0.0763 -0.2038 +34918TIP3 H160146 2.693 10.618 23.469 3.3040 -2.7624 -0.4633 +34918TIP3 H260147 2.627 10.607 23.334 1.5702 0.7051 -0.0223 +34919TIP3 OH260148 2.502 5.878 21.911 0.2309 0.2294 -0.3273 +34919TIP3 H160149 2.470 5.918 21.830 -0.3457 -1.5016 -1.0111 +34919TIP3 H260150 2.426 5.833 21.948 0.1138 2.1256 1.9829 +34920TIP3 OH260151 8.708 7.361 20.940 0.5300 -0.0909 0.0878 +34920TIP3 H160152 8.801 7.371 20.923 0.6919 -0.7121 0.5370 +34920TIP3 H260153 8.684 7.280 20.895 -0.0862 0.7129 -1.0819 +34921TIP3 OH260154 6.527 6.221 21.921 0.2513 0.1667 0.3930 +34921TIP3 H160155 6.567 6.227 21.834 -0.3924 0.8959 0.1324 +34921TIP3 H260156 6.574 6.286 21.974 -0.4939 0.9657 0.1076 +34922TIP3 OH260157 9.426 7.680 23.189 -0.6327 -0.5122 -0.3379 +34922TIP3 H160158 9.401 7.772 23.201 1.0920 -0.0709 0.1620 +34922TIP3 H260159 9.518 7.677 23.213 0.0379 -1.8836 -2.8015 +34923TIP3 OH260160 9.528 6.705 20.427 -0.3589 0.1605 -0.1294 +34923TIP3 H160161 9.530 6.794 20.393 -1.2628 0.0669 -0.4529 +34923TIP3 H260162 9.496 6.713 20.517 -0.6007 0.1502 -0.2128 +34924TIP3 OH260163 8.589 8.544 2.957 0.4389 -0.2927 -0.0591 +34924TIP3 H160164 8.681 8.544 2.983 0.7237 -2.2823 -0.8740 +34924TIP3 H260165 8.563 8.452 2.962 -0.9483 -0.0413 -1.7745 +34925TIP3 OH260166 2.566 10.239 0.629 0.0792 0.2346 0.5139 +34925TIP3 H160167 2.584 10.224 0.721 -0.2382 -1.8729 0.2828 +34925TIP3 H260168 2.482 10.195 0.614 0.4973 -0.1142 -0.9352 +34926TIP3 OH260169 8.955 9.479 1.103 0.2754 0.5853 -0.3697 +34926TIP3 H160170 8.958 9.535 1.181 -0.1420 -0.2222 0.2512 +34926TIP3 H260171 8.873 9.430 1.112 1.5285 -1.5572 0.1654 +34927TIP3 OH260172 1.147 9.395 21.734 -0.3521 0.0911 0.0508 +34927TIP3 H160173 1.067 9.447 21.731 -0.4981 0.2156 2.9683 +34927TIP3 H260174 1.169 9.378 21.642 -3.7902 -0.0988 -0.8606 +34928TIP3 OH260175 2.254 3.162 1.016 0.2014 0.5310 -0.6341 +34928TIP3 H160176 2.265 3.255 1.032 1.6771 0.4083 -0.8004 +34928TIP3 H260177 2.159 3.150 1.007 -0.6541 1.1260 4.6086 +34929TIP3 OH260178 5.426 0.142 23.130 -0.2688 0.3876 0.4158 +34929TIP3 H160179 5.337 0.120 23.102 -0.8524 0.1070 2.3314 +34929TIP3 H260180 5.455 0.066 23.181 1.1054 0.4511 -0.2245 +34930TIP3 OH260181 4.194 2.254 22.601 -0.4308 0.1000 0.3217 +34930TIP3 H160182 4.258 2.186 22.621 0.5528 0.4117 -1.5089 +34930TIP3 H260183 4.144 2.219 22.527 -0.5368 0.9802 -0.0409 +34931TIP3 OH260184 6.062 4.686 3.159 -0.2277 0.1157 0.0043 +34931TIP3 H160185 6.081 4.623 3.229 0.5381 -0.2969 -0.5546 +34931TIP3 H260186 6.082 4.638 3.078 -0.2384 0.8817 -0.4591 +34932TIP3 OH260187 8.908 11.205 1.414 -0.0658 -0.7576 -0.3006 +34932TIP3 H160188 8.973 11.258 1.461 -0.3852 0.1690 -0.8852 +34932TIP3 H260189 8.828 11.213 1.466 -0.1403 -0.5785 -0.4416 +34933TIP3 OH260190 5.934 9.435 20.752 0.4796 0.0130 0.5544 +34933TIP3 H160191 5.870 9.479 20.808 -0.4425 -2.0151 1.2014 +34933TIP3 H260192 5.896 9.437 20.665 -0.7569 -1.5911 1.0146 +34934TIP3 OH260193 8.454 3.887 2.000 0.0933 -0.2611 -0.0898 +34934TIP3 H160194 8.549 3.875 2.001 0.1539 0.0809 1.6961 +34934TIP3 H260195 8.439 3.962 2.057 -1.1326 1.1078 -2.0876 +34935TIP3 OH260196 0.423 1.742 1.449 -0.0513 0.2943 -0.5345 +34935TIP3 H160197 0.488 1.711 1.386 -1.5233 -1.5275 -1.2671 +34935TIP3 H260198 0.347 1.766 1.395 -0.5501 0.8757 0.3970 +34936TIP3 OH260199 6.512 9.776 20.804 0.7117 0.2609 -0.1981 +34936TIP3 H160200 6.575 9.786 20.875 0.9573 -1.4159 -0.1556 +34936TIP3 H260201 6.512 9.861 20.760 2.0961 0.6706 0.5372 +34937TIP3 OH260202 5.289 7.891 21.289 0.1938 0.3191 -0.1118 +34937TIP3 H160203 5.235 7.949 21.236 -1.4782 1.2945 2.4471 +34937TIP3 H260204 5.370 7.940 21.304 0.8635 -0.1410 -1.9855 +34938TIP3 OH260205 5.010 6.167 21.252 -0.1351 -0.1323 0.4041 +34938TIP3 H160206 4.972 6.105 21.315 -0.0915 -1.7174 -1.0510 +34938TIP3 H260207 5.073 6.115 21.203 -0.4451 0.9578 -1.2093 +34939TIP3 OH260208 4.045 0.999 23.242 -0.0586 0.3231 0.1939 +34939TIP3 H160209 4.129 1.028 23.208 0.0785 1.3593 1.3501 +34939TIP3 H260210 4.067 0.933 23.308 -0.2980 -1.2039 -1.1678 +34940TIP3 OH260211 10.152 8.689 0.493 -1.0009 0.1659 -0.4891 +34940TIP3 H160212 10.233 8.664 0.448 0.2075 0.8898 1.1977 +34940TIP3 H260213 10.149 8.633 0.570 -0.8652 1.7013 0.6832 +34941TIP3 OH260214 5.456 7.882 22.784 -0.1319 0.2638 0.5798 +34941TIP3 H160215 5.420 7.828 22.714 1.3758 -0.2919 0.1773 +34941TIP3 H260216 5.514 7.822 22.832 -0.9155 0.7099 2.1246 +34942TIP3 OH260217 3.373 1.491 0.079 0.3875 -0.1118 0.3616 +34942TIP3 H160218 3.350 1.563 0.020 1.2561 -0.0374 0.0918 +34942TIP3 H260219 3.372 1.531 0.166 -3.0714 -0.7299 0.7232 +34943TIP3 OH260220 1.502 3.017 21.296 -0.2835 -0.6375 0.3848 +34943TIP3 H160221 1.447 3.010 21.375 -0.3918 -0.0546 0.3685 +34943TIP3 H260222 1.440 3.032 21.225 -0.1005 0.0920 0.3775 +34944TIP3 OH260223 2.694 2.244 2.706 0.5674 -0.6109 -0.3059 +34944TIP3 H160224 2.730 2.304 2.640 -1.8083 -0.6869 -1.7984 +34944TIP3 H260225 2.660 2.302 2.774 -0.0385 -0.3385 -0.8312 +34945TIP3 OH260226 0.041 1.060 1.859 -0.4705 0.4515 0.2357 +34945TIP3 H160227 0.038 1.099 1.772 -0.7895 -0.3519 -0.1204 +34945TIP3 H260228 0.134 1.047 1.877 -0.3908 0.8733 0.1348 +34946TIP3 OH260229 2.388 6.459 19.152 -0.4805 0.4300 -0.4234 +34946TIP3 H160230 2.303 6.499 19.136 -0.4024 -0.1379 -2.4734 +34946TIP3 H260231 2.417 6.428 19.067 1.0425 -0.8801 0.5063 +34947TIP3 OH260232 0.825 10.717 23.454 0.3437 0.0195 0.3807 +34947TIP3 H160233 0.787 10.795 23.414 -1.1461 -0.3466 1.0248 +34947TIP3 H260234 0.918 10.737 23.462 0.7250 0.1840 -3.0483 +34948TIP3 OH260235 10.709 1.152 0.868 -0.1589 -0.1295 0.4073 +34948TIP3 H160236 10.718 1.247 0.873 1.1445 -0.2333 0.1747 +34948TIP3 H260237 10.797 1.118 0.882 -0.3278 -1.2455 -1.0197 +34949TIP3 OH260238 4.071 0.366 2.798 0.1031 0.3190 -0.6942 +34949TIP3 H160239 4.033 0.330 2.718 -0.9918 2.1600 -1.0493 +34949TIP3 H260240 4.166 0.355 2.787 -0.1274 -1.2754 -1.3035 +34950TIP3 OH260241 11.520 4.026 19.783 -0.2650 0.0967 0.4672 +34950TIP3 H160242 11.510 3.935 19.756 0.2059 -0.0263 0.6895 +34950TIP3 H260243 11.562 4.070 19.708 3.1164 -0.7169 1.6754 +34951TIP3 OH260244 2.397 0.616 23.134 -0.3093 0.1123 -0.5110 +34951TIP3 H160245 2.426 0.705 23.151 -0.5040 0.1216 -0.2047 +34951TIP3 H260246 2.342 0.594 23.209 1.3471 -0.9919 0.4451 +34952TIP3 OH260247 7.025 11.409 2.779 -0.0752 -0.4586 0.5713 +34952TIP3 H160248 7.108 11.449 2.755 -1.0801 0.9695 -0.7228 +34952TIP3 H260249 6.991 11.373 2.697 -1.2605 0.0270 0.8321 +34953TIP3 OH260250 2.330 0.373 21.355 0.4630 -0.0053 -0.0901 +34953TIP3 H160251 2.363 0.461 21.340 0.5796 -0.1809 -0.9192 +34953TIP3 H260252 2.406 0.316 21.346 0.3405 -0.2118 0.1732 +34954TIP3 OH260253 3.472 10.184 23.370 0.4483 -0.0709 0.3903 +34954TIP3 H160254 3.405 10.207 23.434 0.9218 -0.2388 0.9519 +34954TIP3 H260255 3.468 10.255 23.305 -0.9662 -0.5981 -0.1511 +34955TIP3 OH260256 11.620 5.486 20.670 -0.0150 -0.2005 -0.1476 +34955TIP3 H160257 11.677 5.512 20.742 0.3431 -0.7377 -0.2288 +34955TIP3 H260258 11.546 5.442 20.713 1.4486 -2.9274 -0.1606 +34956TIP3 OH260259 6.925 4.025 22.133 -0.0534 -0.0228 -0.1225 +34956TIP3 H160260 6.966 4.105 22.168 1.3571 -0.5319 -0.5483 +34956TIP3 H260261 6.961 3.955 22.187 -0.1715 -0.5066 -0.6658 +34957TIP3 OH260262 10.357 3.992 21.668 0.6051 -0.4625 0.3919 +34957TIP3 H160263 10.317 4.039 21.742 1.3454 0.3906 0.2635 +34957TIP3 H260264 10.365 3.902 21.699 -0.2955 -0.3960 0.8627 +34958TIP3 OH260265 5.993 8.666 2.646 0.2861 0.4044 0.5732 +34958TIP3 H160266 6.051 8.642 2.718 0.8427 0.2321 0.0816 +34958TIP3 H260267 6.036 8.630 2.568 -1.2146 -1.0179 0.3415 +34959TIP3 OH260268 6.881 7.096 3.364 -0.0567 -0.4511 0.5083 +34959TIP3 H160269 6.863 7.061 3.277 0.7606 -0.3170 0.2792 +34959TIP3 H260270 6.923 7.023 3.411 -0.6561 -0.5847 0.8645 +34960TIP3 OH260271 4.831 8.113 21.254 -0.1801 -0.8156 -0.3386 +34960TIP3 H160272 4.858 8.191 21.206 0.1384 0.5584 1.9300 +34960TIP3 H260273 4.894 8.105 21.326 -2.5477 -0.6673 1.9319 +34961TIP3 OH260274 8.798 5.577 23.336 -0.2419 -0.1613 -0.1505 +34961TIP3 H160275 8.706 5.600 23.320 -0.2860 -0.0381 0.2595 +34961TIP3 H260276 8.848 5.645 23.290 -0.3714 0.6955 0.9290 +34962TIP3 OH260277 10.186 8.002 2.906 -0.2341 0.0102 -0.8803 +34962TIP3 H160278 10.141 7.970 2.985 -1.8157 1.8673 -0.9617 +34962TIP3 H260279 10.138 7.961 2.834 0.2550 -0.5073 -0.9159 +34963TIP3 OH260280 4.708 10.998 0.926 0.8042 -0.1136 0.0818 +34963TIP3 H160281 4.778 10.941 0.959 0.3514 -0.2599 0.8153 +34963TIP3 H260282 4.667 10.948 0.855 1.0440 -0.2811 0.0613 +34964TIP3 OH260283 10.229 5.647 19.258 -0.5697 0.0494 0.2965 +34964TIP3 H160284 10.187 5.563 19.274 1.4868 -0.9679 0.7703 +34964TIP3 H260285 10.273 5.635 19.173 1.4650 -0.1655 1.3195 +34965TIP3 OH260286 5.246 10.939 21.503 0.6479 0.0472 -0.4365 +34965TIP3 H160287 5.295 10.909 21.579 -1.9372 -2.2199 0.4806 +34965TIP3 H260288 5.226 11.031 21.522 2.5877 0.3813 0.1505 +34966TIP3 OH260289 10.334 4.607 3.526 -0.2660 0.4819 -0.1274 +34966TIP3 H160290 10.328 4.699 3.550 -2.2393 1.0295 -2.3900 +34966TIP3 H260291 10.401 4.605 3.458 0.4750 0.0538 0.5998 +34967TIP3 OH260292 2.148 0.204 3.380 0.1392 -0.1965 -0.3861 +34967TIP3 H160293 2.236 0.223 3.413 0.5944 1.6658 -2.3854 +34967TIP3 H260294 2.160 0.131 3.319 0.2184 -0.2749 -0.2756 +34968TIP3 OH260295 4.573 10.713 2.375 -0.4615 -0.1884 -0.0594 +34968TIP3 H160296 4.634 10.750 2.439 -0.9982 -2.9552 2.2701 +34968TIP3 H260297 4.629 10.665 2.314 -0.0398 1.4538 -1.0362 +34969TIP3 OH260298 3.005 6.434 3.092 -0.7849 -0.9854 -0.6172 +34969TIP3 H160299 2.986 6.493 3.019 -0.1829 0.3633 0.2624 +34969TIP3 H260300 3.060 6.486 3.151 -3.9610 -0.7396 2.4690 +34970TIP3 OH260301 8.541 8.839 22.064 0.2584 -0.6652 -0.8150 +34970TIP3 H160302 8.602 8.876 22.001 0.2419 1.3962 0.3197 +34970TIP3 H260303 8.527 8.908 22.128 -0.7852 -2.2131 0.7178 +34971TIP3 OH260304 8.787 9.614 2.081 0.5791 0.0716 -0.2554 +34971TIP3 H160305 8.742 9.663 2.150 1.9295 0.8170 0.1400 +34971TIP3 H260306 8.726 9.614 2.007 -0.4902 0.1137 0.6064 +34972TIP3 OH260307 0.534 4.041 19.948 -0.4233 -0.4848 -0.3824 +34972TIP3 H160308 0.620 4.081 19.947 -0.9682 0.9000 -3.2753 +34972TIP3 H260309 0.548 3.952 19.980 1.3985 0.8269 2.8324 +34973TIP3 OH260310 9.598 0.792 0.579 -0.3633 0.0507 0.9650 +34973TIP3 H160311 9.533 0.860 0.598 0.6805 0.5412 3.0813 +34973TIP3 H260312 9.627 0.811 0.490 0.5347 2.9911 1.7711 +34974TIP3 OH260313 10.663 6.520 19.792 0.3365 -0.2103 0.0274 +34974TIP3 H160314 10.600 6.464 19.836 -0.2346 1.0205 0.8081 +34974TIP3 H260315 10.611 6.571 19.730 0.5795 0.6856 0.5516 +34975TIP3 OH260316 8.988 9.983 23.435 0.4417 -0.2005 -0.1438 +34975TIP3 H160317 8.973 10.076 23.420 0.5109 -0.3455 -1.2384 +34975TIP3 H260318 8.929 9.960 23.506 0.8281 0.7928 0.5130 +34976TIP3 OH260319 1.741 0.190 3.504 0.3449 -0.1482 -0.0810 +34976TIP3 H160320 1.810 0.153 3.559 0.7880 0.2168 -0.3747 +34976TIP3 H260321 1.685 0.116 3.482 -0.7271 -0.0575 2.1029 +34977TIP3 OH260322 1.948 6.739 22.276 -0.2442 0.1906 -0.5347 +34977TIP3 H160323 1.896 6.819 22.285 0.6237 0.8070 -0.8185 +34977TIP3 H260324 2.025 6.755 22.331 0.7253 0.2437 -1.8630 +34978TIP3 OH260325 6.422 5.257 1.218 0.3130 0.3363 -0.2061 +34978TIP3 H160326 6.498 5.283 1.165 -0.3363 2.0791 -0.3447 +34978TIP3 H260327 6.460 5.228 1.301 1.1105 3.3147 0.5813 +34979TIP3 OH260328 7.553 3.757 21.714 -0.3826 0.0653 -0.4414 +34979TIP3 H160329 7.617 3.712 21.769 -0.7611 0.9751 0.8081 +34979TIP3 H260330 7.482 3.695 21.705 0.5839 -0.8946 -1.7076 +34980TIP3 OH260331 4.354 4.206 21.116 0.3769 -0.3736 -0.6478 +34980TIP3 H160332 4.271 4.219 21.070 -1.4880 -1.2232 2.1655 +34980TIP3 H260333 4.344 4.257 21.197 2.4688 -0.7831 -0.0821 +34981TIP3 OH260334 9.536 9.854 2.944 0.4025 -0.5480 -0.1230 +34981TIP3 H160335 9.581 9.814 3.019 -1.6095 -0.8161 1.0021 +34981TIP3 H260336 9.502 9.937 2.978 -1.5848 -1.2315 -0.3402 +34982TIP3 OH260337 9.099 6.892 22.180 0.7221 -0.5708 -0.4128 +34982TIP3 H160338 9.009 6.896 22.213 1.1420 -1.7342 1.0086 +34982TIP3 H260339 9.126 6.984 22.173 -0.8799 -0.1582 -1.8603 +34983TIP3 OH260340 9.999 6.996 2.203 -0.3124 -0.6591 -0.5365 +34983TIP3 H160341 9.925 7.046 2.168 0.9426 1.4532 -0.3227 +34983TIP3 H260342 10.021 7.041 2.285 0.3749 -2.0951 0.1077 +34984TIP3 OH260343 6.640 7.093 4.308 -0.0512 0.0795 -0.1196 +34984TIP3 H160344 6.716 7.093 4.366 0.3482 -0.5453 -0.6287 +34984TIP3 H260345 6.675 7.111 4.221 -0.3282 -1.2524 -0.5314 +34985TIP3 OH260346 1.425 3.779 2.631 0.0091 0.3810 0.1092 +34985TIP3 H160347 1.520 3.778 2.625 0.0126 -1.3563 0.0713 +34985TIP3 H260348 1.405 3.741 2.716 -0.6521 2.0765 0.7644 +34986TIP3 OH260349 6.744 8.179 1.303 0.7262 0.3399 -0.6629 +34986TIP3 H160350 6.831 8.219 1.313 -0.2407 2.4794 -0.3572 +34986TIP3 H260351 6.703 8.190 1.389 0.8298 -2.5169 -0.1581 +34987TIP3 OH260352 4.428 11.003 22.176 0.1105 -0.2712 0.0589 +34987TIP3 H160353 4.359 11.038 22.233 0.5305 1.2515 -0.3025 +34987TIP3 H260354 4.382 10.949 22.112 -0.7752 0.7446 -0.1960 +34988TIP3 OH260355 5.188 5.740 22.912 0.2188 -0.0522 0.0135 +34988TIP3 H160356 5.256 5.714 22.849 0.2562 0.1615 -0.0338 +34988TIP3 H260357 5.226 5.813 22.960 -1.3712 2.6645 -2.5580 +34989TIP3 OH260358 7.370 10.733 21.409 0.1722 -0.3728 0.2161 +34989TIP3 H160359 7.382 10.789 21.486 1.2087 -0.7485 0.3483 +34989TIP3 H260360 7.445 10.753 21.354 -0.2642 -0.5306 -0.4427 +34990TIP3 OH260361 8.660 2.838 2.960 0.4581 -0.5722 -0.1625 +34990TIP3 H160362 8.653 2.906 2.894 0.1428 -0.1795 0.2687 +34990TIP3 H260363 8.664 2.756 2.910 0.3828 -0.2718 -0.6669 +34991TIP3 OH260364 11.638 1.060 23.402 0.1622 0.1037 0.4892 +34991TIP3 H160365 11.543 1.051 23.397 0.1510 -0.3974 1.4598 +34991TIP3 H260366 11.661 1.109 23.323 -0.7911 -0.5979 -0.2600 +34992TIP3 OH260367 9.450 4.095 1.467 0.4295 -0.0654 -0.1100 +34992TIP3 H160368 9.422 4.097 1.376 -1.1837 0.6058 0.3629 +34992TIP3 H260369 9.422 4.179 1.503 1.9451 0.1074 0.7763 +34993TIP3 OH260370 0.978 3.693 19.516 -0.1023 -0.0950 -0.2645 +34993TIP3 H160371 1.052 3.637 19.494 1.4550 1.8486 -0.2450 +34993TIP3 H260372 0.939 3.716 19.432 -0.3407 -0.6751 -0.3134 +34994TIP3 OH260373 3.133 9.677 0.892 -0.2744 -0.2071 0.7514 +34994TIP3 H160374 3.194 9.749 0.908 -0.4197 0.0449 0.1730 +34994TIP3 H260375 3.078 9.675 0.971 -0.0650 0.1035 0.9095 +34995TIP3 OH260376 2.879 11.468 0.320 0.3486 -0.3540 0.3752 +34995TIP3 H160377 2.857 11.556 0.352 -0.5960 -0.5937 0.3921 +34995TIP3 H260378 2.852 11.469 0.228 -0.2521 -0.8242 0.5400 +34996TIP3 OH260379 1.174 3.891 19.211 -0.1697 -0.4036 -0.5485 +34996TIP3 H160380 1.081 3.903 19.191 -0.4223 0.6807 1.0681 +34996TIP3 H260381 1.205 3.979 19.236 0.8768 -1.0320 0.4835 +34997TIP3 OH260382 9.730 2.920 3.829 0.4849 -0.7158 -0.3506 +34997TIP3 H160383 9.665 2.969 3.878 -0.0631 -1.3886 -0.3910 +34997TIP3 H260384 9.725 2.831 3.863 -0.2140 -1.3094 -1.8875 +34998TIP3 OH260385 9.979 1.035 3.793 0.5338 0.6244 -0.5557 +34998TIP3 H160386 10.031 0.956 3.780 -1.4286 -1.2894 2.1657 +34998TIP3 H260387 9.907 1.027 3.730 2.1691 2.1742 -2.7782 +34999TIP3 OH260388 8.505 4.783 0.110 -0.7415 0.1888 0.6355 +34999TIP3 H160389 8.536 4.811 0.024 -0.2189 0.3512 0.8726 +34999TIP3 H260390 8.425 4.734 0.091 -0.8262 0.5243 0.0884 +35000TIP3 OH260391 6.538 0.837 21.757 0.0557 0.4805 0.0709 +35000TIP3 H160392 6.572 0.821 21.845 0.0263 -2.4278 -0.3448 +35000TIP3 H260393 6.518 0.750 21.723 -2.9400 1.7120 -1.6673 +35001TIP3 OH260394 1.964 4.241 21.834 -0.6368 0.6544 0.2593 +35001TIP3 H160395 2.023 4.222 21.907 -1.1658 -0.6540 0.3704 +35001TIP3 H260396 1.877 4.222 21.868 -0.9615 0.7736 -0.4836 +35002TIP3 OH260397 7.320 4.365 22.305 0.5113 0.1773 -0.1868 +35002TIP3 H160398 7.333 4.332 22.216 -0.9422 1.1091 -0.7835 +35002TIP3 H260399 7.393 4.426 22.318 -0.3153 1.5396 -1.5424 +35003TIP3 OH260400 6.311 8.949 23.413 0.0431 0.2142 -0.0719 +35003TIP3 H160401 6.218 8.938 23.433 0.2189 -0.4581 0.4256 +35003TIP3 H260402 6.338 9.026 23.464 -0.1192 0.0874 0.2071 +35004TIP3 OH260403 7.392 2.095 4.252 -0.0284 0.5936 -0.1105 +35004TIP3 H160404 7.458 2.032 4.280 1.0975 0.3847 -2.9761 +35004TIP3 H260405 7.363 2.064 4.166 -2.2375 1.9335 0.0623 +35005TIP3 OH260406 9.153 8.564 0.989 -0.3657 -0.2095 0.3578 +35005TIP3 H160407 9.207 8.640 0.967 -0.3607 -0.0810 0.8084 +35005TIP3 H260408 9.216 8.497 1.017 -0.2092 -0.9792 -1.6257 +35006TIP3 OH260409 8.373 10.333 3.424 0.2723 0.0297 0.1285 +35006TIP3 H160410 8.356 10.269 3.493 0.5354 0.1677 0.3249 +35006TIP3 H260411 8.397 10.413 3.472 0.4205 0.1351 -0.1212 +35007TIP3 OH260412 2.891 6.328 20.706 -0.7093 0.2874 -0.1329 +35007TIP3 H160413 2.913 6.378 20.627 -1.0412 -2.2073 -1.9159 +35007TIP3 H260414 2.809 6.283 20.684 -1.5371 0.5217 2.1599 +35008TIP3 OH260415 2.931 3.617 20.457 0.2440 -0.2646 0.5128 +35008TIP3 H160416 2.930 3.524 20.434 -2.1467 0.2530 -1.8779 +35008TIP3 H260417 2.858 3.628 20.518 0.5782 0.0610 0.8676 +35009TIP3 OH260418 3.165 8.663 1.463 -0.2866 -0.2450 0.7063 +35009TIP3 H160419 3.214 8.720 1.404 0.7754 -1.3683 0.4588 +35009TIP3 H260420 3.221 8.652 1.539 0.6598 -2.8111 -0.2397 +35010TIP3 OH260421 5.221 0.770 3.077 0.1165 -0.0196 0.4877 +35010TIP3 H160422 5.220 0.775 2.982 1.1304 -2.0760 0.3186 +35010TIP3 H260423 5.146 0.824 3.105 -0.1326 0.6990 -1.4298 +35011TIP3 OH260424 7.452 6.406 3.367 -0.2528 -0.1419 0.0693 +35011TIP3 H160425 7.481 6.467 3.435 0.2070 0.4835 -0.6718 +35011TIP3 H260426 7.533 6.371 3.329 -0.5026 -0.5429 -0.1049 +35012TIP3 OH260427 5.487 0.947 4.302 0.3173 -0.3770 0.3402 +35012TIP3 H160428 5.475 0.868 4.250 2.3857 -0.0125 -0.7882 +35012TIP3 H260429 5.568 0.933 4.350 0.1015 0.5886 1.0195 +35013TIP3 OH260430 10.489 4.541 1.807 0.5619 0.0090 0.0167 +35013TIP3 H160431 10.546 4.617 1.806 1.2483 -0.4930 0.2068 +35013TIP3 H260432 10.421 4.562 1.870 1.4239 -0.0093 0.9738 +35014TIP3 OH260433 11.257 3.513 2.624 0.3942 0.0519 -0.4018 +35014TIP3 H160434 11.265 3.564 2.543 -3.1440 -0.3679 -1.1698 +35014TIP3 H260435 11.298 3.429 2.603 1.3293 0.6334 -1.0149 +35015TIP3 OH260436 8.813 4.973 0.581 -0.1961 -0.1252 -0.4431 +35015TIP3 H160437 8.749 5.004 0.517 0.1717 1.3815 -0.1162 +35015TIP3 H260438 8.876 4.923 0.530 -1.1221 -0.8652 -0.8992 +35016TIP3 OH260439 0.113 3.949 19.843 0.1192 0.5829 0.4009 +35016TIP3 H160440 0.140 3.963 19.752 -0.3433 -1.1475 -0.0393 +35016TIP3 H260441 0.021 3.974 19.845 -0.3474 -0.9870 -0.0632 +35017TIP3 OH260442 11.479 3.315 21.418 0.2155 -0.0199 -0.2288 +35017TIP3 H160443 11.485 3.241 21.357 -0.5478 1.1382 -1.7829 +35017TIP3 H260444 11.480 3.393 21.361 1.0619 1.1883 1.3518 +35018TIP3 OH260445 4.421 5.929 19.455 0.6666 0.1107 0.3485 +35018TIP3 H160446 4.363 5.853 19.442 -0.8597 1.3794 -0.6370 +35018TIP3 H260447 4.484 5.923 19.384 0.4885 -0.1841 0.2114 +35019TIP3 OH260448 9.414 3.725 21.075 0.2178 -0.0722 -0.3488 +35019TIP3 H160449 9.321 3.704 21.070 0.1685 -0.6530 1.8461 +35019TIP3 H260450 9.456 3.660 21.018 -0.6082 -0.8635 -0.0796 +35020TIP3 OH260451 5.084 3.669 20.379 0.5908 -0.4762 -0.0358 +35020TIP3 H160452 5.071 3.613 20.456 -1.5092 -1.7577 -1.2255 +35020TIP3 H260453 5.017 3.640 20.318 1.2628 1.5166 -1.7991 +35021TIP3 OH260454 10.823 5.630 0.112 -0.4151 -0.2910 -0.4315 +35021TIP3 H160455 10.796 5.721 0.108 -0.3402 -0.1306 1.4405 +35021TIP3 H260456 10.913 5.633 0.144 -0.4360 -1.0135 -0.2752 +35022TIP3 OH260457 9.615 9.199 0.992 0.0497 0.2140 0.7098 +35022TIP3 H160458 9.601 9.278 0.939 0.4454 -1.3877 -1.9734 +35022TIP3 H260459 9.614 9.230 1.082 -1.0235 3.0836 -0.1824 +35023TIP3 OH260460 8.617 1.236 20.881 0.2761 0.2249 0.3161 +35023TIP3 H160461 8.708 1.208 20.892 0.5893 1.8602 2.5330 +35023TIP3 H260462 8.567 1.180 20.939 0.1304 0.5472 0.5031 +35024TIP3 OH260463 9.370 2.306 21.218 0.0257 -0.2394 -0.3097 +35024TIP3 H160464 9.310 2.380 21.214 1.4052 1.1222 1.7766 +35024TIP3 H260465 9.384 2.292 21.312 0.3759 -2.7070 -0.6694 +35025TIP3 OH260466 7.273 0.750 1.952 0.2028 -0.2083 -0.8299 +35025TIP3 H160467 7.199 0.706 1.908 -0.5929 -0.3286 0.5782 +35025TIP3 H260468 7.233 0.823 1.999 0.9726 -0.3147 0.0115 +35026TIP3 OH260469 8.114 4.207 1.377 -0.1188 0.4594 0.0752 +35026TIP3 H160470 8.147 4.289 1.340 -1.2386 0.7275 -0.3683 +35026TIP3 H260471 8.029 4.231 1.414 -0.8267 -0.6749 -0.7881 +35027TIP3 OH260472 6.015 5.137 20.487 -0.2221 -0.4339 0.0056 +35027TIP3 H160473 6.039 5.135 20.394 1.9198 0.6415 0.4745 +35027TIP3 H260474 6.072 5.203 20.525 0.6926 -2.5218 2.5615 +35028TIP3 OH260475 3.350 1.989 0.429 0.4244 0.3276 -0.5996 +35028TIP3 H160476 3.301 1.947 0.357 -2.6947 2.7356 -0.0861 +35028TIP3 H260477 3.349 1.924 0.499 -3.3467 0.6085 -0.1841 +35029TIP3 OH260478 3.924 6.294 2.680 0.1245 -0.3494 -0.0439 +35029TIP3 H160479 3.900 6.216 2.729 -1.8240 -0.1819 -0.6642 +35029TIP3 H260480 3.960 6.354 2.746 1.6837 -1.7154 0.4347 +35030TIP3 OH260481 8.402 11.356 22.753 0.2914 0.0041 -0.1847 +35030TIP3 H160482 8.377 11.403 22.832 1.7035 1.0391 -0.3207 +35030TIP3 H260483 8.373 11.266 22.768 -0.0856 0.3433 1.2031 +35031TIP3 OH260484 6.454 10.236 3.426 0.2604 0.1975 0.4058 +35031TIP3 H160485 6.537 10.202 3.461 0.3160 0.7228 0.8117 +35031TIP3 H260486 6.462 10.226 3.331 1.1203 0.9401 0.3795 +35032TIP3 OH260487 3.467 5.273 21.749 0.7255 0.3268 -0.6018 +35032TIP3 H160488 3.452 5.367 21.755 0.4995 0.2951 -0.6864 +35032TIP3 H260489 3.478 5.244 21.840 -2.2249 -0.0692 -0.2774 +35033TIP3 OH260490 9.983 5.941 2.963 -0.6749 0.1353 -0.0326 +35033TIP3 H160491 9.900 5.897 2.942 -0.5343 -0.3114 0.3232 +35033TIP3 H260492 9.956 6.027 2.995 -0.9770 0.1646 -0.3560 +35034TIP3 OH260493 8.206 9.618 23.326 0.4532 0.3672 -0.7281 +35034TIP3 H160494 8.268 9.688 23.304 1.1481 1.1182 2.9256 +35034TIP3 H260495 8.121 9.661 23.331 0.7706 0.9077 0.7858 +35035TIP3 OH260496 9.503 4.813 2.427 -0.0354 -0.0765 -0.2235 +35035TIP3 H160497 9.578 4.764 2.459 -1.4930 -0.7790 2.4395 +35035TIP3 H260498 9.521 4.904 2.452 0.3559 -0.0844 -0.4717 +35036TIP3 OH260499 9.876 10.073 20.839 -0.6618 -0.4309 0.0524 +35036TIP3 H160500 9.811 10.041 20.901 0.0632 0.3349 1.2661 +35036TIP3 H260501 9.960 10.041 20.874 -0.1369 0.9372 0.0960 +35037TIP3 OH260502 4.116 7.057 20.884 0.0736 0.5979 -0.3885 +35037TIP3 H160503 4.198 7.097 20.855 -1.0750 1.6473 -2.4885 +35037TIP3 H260504 4.087 7.112 20.957 1.2899 0.0941 0.5092 +35038TIP3 OH260505 5.920 1.785 19.833 0.2042 -0.8907 0.4168 +35038TIP3 H160506 5.904 1.732 19.755 1.2221 -1.6010 0.6755 +35038TIP3 H260507 5.866 1.864 19.820 -0.8025 -1.6703 -0.2864 +35039TIP3 OH260508 3.677 8.487 22.528 -0.8075 0.1469 0.7078 +35039TIP3 H160509 3.698 8.560 22.587 -0.5884 1.1949 -0.5995 +35039TIP3 H260510 3.707 8.517 22.442 -2.7216 -0.5783 -0.2670 +35040TIP3 OH260511 4.913 6.515 20.142 -0.2219 0.0002 -0.0373 +35040TIP3 H160512 4.926 6.507 20.236 1.0127 2.0720 0.0451 +35040TIP3 H260513 4.828 6.474 20.125 -1.3419 1.1751 2.2622 +35041TIP3 OH260514 2.846 8.248 20.127 0.2651 0.5576 0.0915 +35041TIP3 H160515 2.874 8.273 20.039 -0.6069 1.1863 -0.0231 +35041TIP3 H260516 2.905 8.177 20.151 0.9604 0.8358 -0.7238 +35042TIP3 OH260517 4.444 7.657 2.507 0.2291 -0.2516 0.3634 +35042TIP3 H160518 4.514 7.719 2.485 -0.5954 1.8865 3.2334 +35042TIP3 H260519 4.399 7.642 2.424 0.7712 2.6910 -0.5829 +35043TIP3 OH260520 11.317 0.581 2.729 -0.4007 -0.5084 -0.1580 +35043TIP3 H160521 11.257 0.595 2.803 -1.5551 -0.6071 -1.0385 +35043TIP3 H260522 11.397 0.546 2.768 -0.1981 1.4130 1.2826 +35044TIP3 OH260523 4.376 2.807 3.252 -0.5335 -0.1835 0.4848 +35044TIP3 H160524 4.450 2.820 3.192 -1.1147 0.9770 -0.0192 +35044TIP3 H260525 4.322 2.741 3.208 0.6671 -1.8298 1.3482 +35045TIP3 OH260526 1.656 10.407 20.672 -0.6359 -0.1572 0.5187 +35045TIP3 H160527 1.561 10.397 20.676 -0.9330 1.4574 -0.9766 +35045TIP3 H260528 1.674 10.490 20.716 -0.1415 0.3999 -0.6768 +35046TIP3 OH260529 10.005 9.805 22.868 -0.2319 -0.0397 -0.1791 +35046TIP3 H160530 9.962 9.817 22.783 1.9098 -0.3849 -1.3728 +35046TIP3 H260531 10.074 9.872 22.870 0.8050 -1.0911 0.5473 +35047TIP3 OH260532 11.431 6.088 0.609 -0.4445 -0.4541 -0.0113 +35047TIP3 H160533 11.346 6.131 0.602 -0.2375 -0.2068 -1.2246 +35047TIP3 H260534 11.415 6.000 0.575 -0.2354 -0.4359 -0.1530 +35048TIP3 OH260535 0.545 6.340 4.404 -0.0116 0.2225 -0.6300 +35048TIP3 H160536 0.603 6.266 4.422 0.4181 0.6561 -0.1873 +35048TIP3 H260537 0.469 6.302 4.362 -0.8478 -0.8100 1.6507 +35049TIP3 OH260538 10.180 2.172 21.687 0.0798 0.7432 0.6701 +35049TIP3 H160539 10.129 2.095 21.661 -0.7830 1.1239 1.1797 +35049TIP3 H260540 10.247 2.137 21.746 1.7280 -0.0523 -1.5246 +35050TIP3 OH260541 6.817 4.190 19.464 0.0797 -0.1774 -0.0074 +35050TIP3 H160542 6.784 4.129 19.397 1.0101 -1.4647 0.6622 +35050TIP3 H260543 6.741 4.207 19.519 -0.5678 0.4814 -1.0644 +35051TIP3 OH260544 7.779 1.991 2.442 -0.0089 0.2181 -0.0769 +35051TIP3 H160545 7.769 2.080 2.408 0.7797 0.1061 -0.6346 +35051TIP3 H260546 7.837 1.948 2.379 0.8072 -0.2536 0.9614 +35052TIP3 OH260547 4.915 10.451 0.544 -0.2312 -0.1364 -0.3231 +35052TIP3 H160548 4.954 10.410 0.467 -0.7395 -0.8537 -0.2115 +35052TIP3 H260549 4.821 10.455 0.524 -0.3182 0.0335 0.1006 +35053TIP3 OH260550 8.161 8.083 20.782 -0.5122 -0.3272 -0.0610 +35053TIP3 H160551 8.248 8.123 20.784 -0.6135 -0.0715 -0.6568 +35053TIP3 H260552 8.102 8.156 20.767 -0.6919 -0.7061 -1.2543 +35054TIP3 OH260553 2.823 5.497 20.904 0.7938 -0.0787 0.7025 +35054TIP3 H160554 2.768 5.464 20.975 -1.0797 0.0947 -0.6104 +35054TIP3 H260555 2.763 5.511 20.831 2.7640 -1.0938 -1.2463 +35055TIP3 OH260556 1.593 8.942 2.404 -0.1234 0.5004 -0.1656 +35055TIP3 H160557 1.504 8.958 2.372 -0.3558 -0.0625 0.1746 +35055TIP3 H260558 1.622 8.863 2.358 -0.3538 -0.1508 0.7629 +35056TIP3 OH260559 4.481 7.939 4.090 -0.8495 0.5429 -0.2010 +35056TIP3 H160560 4.467 8.025 4.129 -0.7296 0.5050 -0.0767 +35056TIP3 H260561 4.463 7.952 3.996 -0.0471 0.8912 -0.3111 +35057TIP3 OH260562 10.233 2.887 20.670 -0.4330 0.3602 0.2885 +35057TIP3 H160563 10.201 2.799 20.687 -1.5179 1.1460 2.7811 +35057TIP3 H260564 10.167 2.926 20.612 0.9687 -0.9517 -2.3171 +35058TIP3 OH260565 7.349 7.143 1.234 -0.4658 -0.4347 0.7317 +35058TIP3 H160566 7.330 7.227 1.276 1.5432 0.2453 0.3958 +35058TIP3 H260567 7.427 7.111 1.280 -0.1738 -1.2596 -0.3126 +35059TIP3 OH260568 7.758 2.788 22.259 0.4673 0.0320 0.0361 +35059TIP3 H160569 7.679 2.841 22.269 -0.8948 -1.6502 -1.0974 +35059TIP3 H260570 7.809 2.806 22.338 -1.3969 0.6114 1.1871 +35060TIP3 OH260571 0.183 1.129 22.441 0.1186 -0.0925 0.1884 +35060TIP3 H160572 0.150 1.081 22.517 0.7075 -0.6124 0.1270 +35060TIP3 H260573 0.278 1.131 22.453 0.0233 2.8137 1.2227 +35061TIP3 OH260574 6.157 1.763 22.891 -0.0050 -0.2977 0.1275 +35061TIP3 H160575 6.138 1.754 22.984 0.6750 1.2479 0.4529 +35061TIP3 H260576 6.246 1.730 22.882 0.0066 -0.2537 0.0783 +35062TIP3 OH260577 9.169 11.663 0.992 -0.0803 0.8763 -0.2536 +35062TIP3 H160578 9.081 11.698 0.976 -0.1666 -0.3301 -3.0316 +35062TIP3 H260579 9.225 11.713 0.933 0.6815 0.0057 -0.2762 +35063TIP3 OH260580 10.799 7.819 20.851 -0.1039 0.4603 0.7103 +35063TIP3 H160581 10.786 7.837 20.758 2.1275 0.1823 0.2831 +35063TIP3 H260582 10.716 7.781 20.880 -1.5791 2.4398 -0.6350 +35064TIP3 OH260583 8.125 4.365 2.262 0.2201 0.7454 -0.2066 +35064TIP3 H160584 8.139 4.286 2.211 -0.8333 -1.4829 2.6823 +35064TIP3 H260585 8.213 4.400 2.277 0.6049 0.9779 -2.6496 +35065TIP3 OH260586 8.729 3.176 22.382 -0.2251 0.5722 0.1345 +35065TIP3 H160587 8.758 3.177 22.291 -0.0860 2.0544 0.1724 +35065TIP3 H260588 8.787 3.113 22.425 0.6795 0.9530 -0.5040 +35066TIP3 OH260589 10.583 9.299 1.314 0.5177 0.2433 0.3342 +35066TIP3 H160590 10.663 9.259 1.348 0.1603 0.4068 1.4089 +35066TIP3 H260591 10.552 9.238 1.247 0.3611 -0.9362 1.4437 +35067TIP3 OH260592 9.361 9.454 4.341 -0.6479 0.1730 -0.4266 +35067TIP3 H160593 9.310 9.528 4.374 -1.0710 -0.5759 0.6599 +35067TIP3 H260594 9.447 9.490 4.323 -0.6908 0.8272 0.6107 +35068TIP3 OH260595 3.865 0.703 23.137 0.3956 0.0831 0.0295 +35068TIP3 H160596 3.773 0.681 23.152 -0.3179 2.9553 0.3949 +35068TIP3 H260597 3.885 0.772 23.201 3.0099 -0.8222 0.3431 +35069TIP3 OH260598 7.037 4.465 0.865 -0.0339 0.3201 -0.2501 +35069TIP3 H160599 7.040 4.547 0.816 -0.4477 -0.3676 -1.4849 +35069TIP3 H260600 6.944 4.444 0.871 -0.0028 0.4449 0.9742 +35070TIP3 OH260601 0.902 7.563 22.113 -0.3930 -0.1351 -0.0900 +35070TIP3 H160602 0.910 7.611 22.196 0.2322 -0.7698 0.2153 +35070TIP3 H260603 0.808 7.546 22.105 -0.4694 0.0267 0.4272 +35071TIP3 OH260604 8.687 0.883 21.501 -0.5860 -0.0876 0.1599 +35071TIP3 H160605 8.628 0.808 21.496 1.3029 -1.6286 0.0035 +35071TIP3 H260606 8.772 0.849 21.473 0.3266 2.1258 0.0709 +35072TIP3 OH260607 8.959 8.118 21.235 0.3703 0.5179 0.2952 +35072TIP3 H160608 8.914 8.108 21.151 -0.1705 -2.2115 0.8243 +35072TIP3 H260609 9.028 8.182 21.217 -0.9707 1.5176 -1.6810 +35073TIP3 OH260610 5.684 8.076 22.753 -0.7229 -0.0523 0.0216 +35073TIP3 H160611 5.646 8.161 22.731 0.6221 1.1639 2.0710 +35073TIP3 H260612 5.609 8.023 22.780 -1.4974 0.7035 -0.5764 +35074TIP3 OH260613 9.197 0.421 22.553 0.1828 0.4095 0.7902 +35074TIP3 H160614 9.209 0.349 22.491 0.2730 0.0710 1.1928 +35074TIP3 H260615 9.259 0.488 22.525 1.1127 -0.2365 1.2416 +35075TIP3 OH260616 1.693 6.281 21.090 0.2906 0.4641 0.0255 +35075TIP3 H160617 1.603 6.261 21.064 0.4877 1.2894 -1.3847 +35075TIP3 H260618 1.710 6.367 21.053 1.6030 0.4055 0.4410 +35076TIP3 OH260619 8.837 3.165 3.528 -0.1745 0.0593 0.4131 +35076TIP3 H160620 8.869 3.253 3.508 0.0100 -0.0321 0.3009 +35076TIP3 H260621 8.888 3.139 3.605 0.2203 -0.1912 0.0759 +35077TIP3 OH260622 1.690 0.109 22.471 0.0755 0.7935 -0.5373 +35077TIP3 H160623 1.631 0.183 22.483 -0.3686 0.5117 -0.9491 +35077TIP3 H260624 1.641 0.048 22.417 0.2772 0.0146 0.1337 +35078TIP3 OH260625 8.863 6.246 2.900 1.0143 -0.0689 0.0615 +35078TIP3 H160626 8.881 6.158 2.933 1.1816 0.9840 3.2034 +35078TIP3 H260627 8.769 6.258 2.917 1.0611 0.4531 -0.0360 +35079TIP3 OH260628 0.323 3.047 19.802 -0.0938 0.1380 -0.0949 +35079TIP3 H160629 0.334 3.065 19.896 -0.1535 1.4675 -0.3223 +35079TIP3 H260630 0.408 3.010 19.775 -0.6484 -1.9604 0.8169 +35080TIP3 OH260631 7.597 0.047 2.792 0.3831 -0.3712 0.2763 +35080TIP3 H160632 7.525 0.109 2.805 0.6169 -0.1249 0.4158 +35080TIP3 H260633 7.642 0.045 2.877 2.9336 2.5020 -0.8383 +35081TIP3 OH260634 0.802 4.968 22.167 0.3333 -0.1889 -0.3565 +35081TIP3 H160635 0.806 4.958 22.262 1.4757 -0.6752 -0.4451 +35081TIP3 H260636 0.802 4.878 22.133 0.4977 -0.0126 -0.8346 +35082TIP3 OH260637 5.012 4.970 1.194 0.2899 0.0325 -0.0079 +35082TIP3 H160638 5.000 5.001 1.284 -0.4888 0.0783 -0.1135 +35082TIP3 H260639 5.090 5.016 1.162 -0.3522 1.2574 0.1201 +35083TIP3 OH260640 3.017 0.143 21.590 0.4142 0.6177 -0.3187 +35083TIP3 H160641 2.972 0.197 21.524 -0.5501 -0.3259 -0.4651 +35083TIP3 H260642 3.050 0.068 21.541 1.2429 0.7670 -0.0127 +35084TIP3 OH260643 3.147 9.932 3.266 -0.2310 0.0939 0.0144 +35084TIP3 H160644 3.095 9.978 3.200 1.4263 1.8244 -0.1760 +35084TIP3 H260645 3.089 9.864 3.298 -2.0794 0.9736 -1.2333 +35085TIP3 OH260646 5.672 6.774 3.365 -0.1974 0.4533 0.7016 +35085TIP3 H160647 5.712 6.716 3.301 -3.5132 0.0399 -1.1895 +35085TIP3 H260648 5.644 6.850 3.315 -2.4535 0.3339 1.6602 +35086TIP3 OH260649 9.780 7.013 0.822 0.2467 -0.3360 0.6194 +35086TIP3 H160650 9.690 6.998 0.794 0.8209 -0.2475 -1.4088 +35086TIP3 H260651 9.776 7.094 0.874 -0.7257 0.1268 -0.1488 +35087TIP3 OH260652 5.562 2.964 23.489 -0.1943 -0.1125 0.0271 +35087TIP3 H160653 5.528 2.945 23.402 -0.2616 1.8352 -0.4191 +35087TIP3 H260654 5.516 2.903 23.547 -0.8943 -0.7431 -1.1615 +35088TIP3 OH260655 0.229 2.508 19.839 -0.0896 0.0942 -0.1971 +35088TIP3 H160656 0.137 2.528 19.826 0.2331 0.6998 -1.7873 +35088TIP3 H260657 0.264 2.583 19.886 -0.0263 0.7716 -1.3015 +35089TIP3 OH260658 5.603 0.522 0.221 -0.4483 0.4498 -0.0861 +35089TIP3 H160659 5.696 0.543 0.217 -0.3843 0.1526 -0.1276 +35089TIP3 H260660 5.592 0.448 0.162 -0.7571 0.6459 -0.2785 +35090TIP3 OH260661 5.496 6.059 19.536 -0.7432 0.5450 -0.8603 +35090TIP3 H160662 5.553 6.136 19.542 -0.3757 0.1952 0.3521 +35090TIP3 H260663 5.515 6.022 19.450 0.1501 0.9798 -0.8617 +35091TIP3 OH260664 7.219 0.753 20.899 -0.3822 0.0202 0.3375 +35091TIP3 H160665 7.177 0.709 20.824 -0.4205 -3.5004 2.2281 +35091TIP3 H260666 7.312 0.747 20.881 -0.4143 -0.3067 0.2609 +35092TIP3 OH260667 5.890 1.192 2.000 0.1066 0.4637 0.5256 +35092TIP3 H160668 5.800 1.191 1.967 0.5616 0.8729 -0.8004 +35092TIP3 H260669 5.913 1.284 2.005 0.6719 0.3443 0.2048 +35093TIP3 OH260670 6.306 3.280 22.886 0.1591 0.2028 0.4312 +35093TIP3 H160671 6.299 3.317 22.798 -2.1363 1.8935 1.2310 +35093TIP3 H260672 6.216 3.265 22.913 0.7531 0.5502 2.8365 +35094TIP3 OH260673 3.945 4.120 23.076 0.3478 0.0600 -0.0584 +35094TIP3 H160674 3.992 4.189 23.123 -0.2418 -0.8391 1.9443 +35094TIP3 H260675 4.009 4.088 23.012 1.3864 0.9575 0.4877 +35095TIP3 OH260676 11.030 11.158 20.710 0.5460 0.1075 -0.0694 +35095TIP3 H160677 11.053 11.242 20.670 2.0658 -0.9585 -1.6140 +35095TIP3 H260678 11.090 11.149 20.783 0.4610 0.3024 0.0261 +35096TIP3 OH260679 3.993 7.600 20.358 0.5697 0.0293 -0.4852 +35096TIP3 H160680 4.015 7.541 20.430 -0.5794 0.8579 0.5913 +35096TIP3 H260681 3.919 7.558 20.314 -1.6856 1.5127 1.5691 +35097TIP3 OH260682 9.538 9.655 2.525 -0.4068 -0.4277 -0.1893 +35097TIP3 H160683 9.520 9.586 2.462 -2.1151 -0.3914 0.2043 +35097TIP3 H260684 9.536 9.736 2.473 -1.6574 -0.4116 -0.1613 +35098TIP3 OH260685 7.152 8.645 22.376 -0.0407 -0.1491 0.1509 +35098TIP3 H160686 7.144 8.577 22.309 -0.4561 0.7195 -0.6985 +35098TIP3 H260687 7.088 8.712 22.351 1.6993 1.4777 -0.1609 +35099TIP3 OH260688 6.502 9.551 20.982 -0.2171 0.2696 -0.2464 +35099TIP3 H160689 6.433 9.576 20.920 -0.2716 -0.4294 -0.4756 +35099TIP3 H260690 6.455 9.530 21.063 -0.2209 0.3574 -0.2253 +35100TIP3 OH260691 8.684 2.410 0.238 -0.1547 -0.0030 0.0639 +35100TIP3 H160692 8.727 2.476 0.184 -2.1977 0.1131 -1.5558 +35100TIP3 H260693 8.612 2.457 0.281 -0.2824 -0.7099 0.6382 +35101TIP3 OH260694 0.339 2.533 22.137 -0.0671 -0.3083 0.0780 +35101TIP3 H160695 0.387 2.537 22.220 0.2275 -0.8423 -0.0633 +35101TIP3 H260696 0.247 2.532 22.162 0.0363 -1.8307 0.4681 +35102TIP3 OH260697 5.792 6.631 3.162 -0.0758 0.5436 0.1034 +35102TIP3 H160698 5.834 6.620 3.076 -0.7042 -0.4365 -0.0937 +35102TIP3 H260699 5.757 6.545 3.183 -0.2373 0.8624 1.1930 +35103TIP3 OH260700 0.110 7.966 3.164 -0.1337 -0.0663 -0.0323 +35103TIP3 H160701 0.158 8.049 3.162 0.1349 -0.1640 1.3019 +35103TIP3 H260702 0.053 7.969 3.087 1.5029 0.3599 -1.2764 +35104TIP3 OH260703 10.844 8.609 20.781 0.0904 0.4908 0.4891 +35104TIP3 H160704 10.823 8.545 20.848 2.3309 1.1820 1.9695 +35104TIP3 H260705 10.905 8.564 20.723 0.3668 0.7677 0.5624 +35105TIP3 OH260706 4.452 0.782 0.220 0.2436 0.1845 0.2667 +35105TIP3 H160707 4.367 0.820 0.241 1.1550 1.7533 1.3366 +35105TIP3 H260708 4.439 0.737 0.136 -1.6605 0.2221 0.5119 +35106TIP3 OH260709 8.389 5.137 22.470 0.6947 -0.8168 -0.7817 +35106TIP3 H160710 8.306 5.145 22.423 -0.7931 -0.2303 1.7633 +35106TIP3 H260711 8.390 5.048 22.503 1.4744 -1.0576 -1.4075 +35107TIP3 OH260712 3.009 11.386 2.150 0.2826 -0.1020 0.7199 +35107TIP3 H160713 3.068 11.414 2.220 0.8179 1.2573 -0.2192 +35107TIP3 H260714 2.921 11.409 2.182 0.2964 -1.5227 1.8461 +35108TIP3 OH260715 2.152 7.536 20.601 -1.0785 0.1549 -0.0619 +35108TIP3 H160716 2.068 7.494 20.583 0.3986 -2.0597 -2.5404 +35108TIP3 H260717 2.155 7.611 20.541 -0.7870 -0.5620 -0.9665 +35109TIP3 OH260718 6.983 7.715 20.094 0.2973 0.1205 -0.4070 +35109TIP3 H160719 6.972 7.627 20.058 1.3356 -0.4759 0.6440 +35109TIP3 H260720 6.978 7.773 20.018 1.1163 -0.9820 -1.3435 +35110TIP3 OH260721 11.099 3.481 0.927 0.2802 -0.2077 -0.1134 +35110TIP3 H160722 11.115 3.506 1.018 1.2887 -2.2719 0.3169 +35110TIP3 H260723 11.106 3.386 0.926 -0.3543 -0.2855 -2.2471 +35111TIP3 OH260724 3.831 5.082 20.106 0.7857 0.2037 -0.6311 +35111TIP3 H160725 3.805 5.174 20.098 -2.8151 -0.7363 -1.5572 +35111TIP3 H260726 3.902 5.072 20.042 0.4252 2.0398 -1.3803 +35112TIP3 OH260727 2.481 0.131 22.489 0.3820 0.7245 0.3564 +35112TIP3 H160728 2.479 0.095 22.400 -0.6865 0.4396 0.4844 +35112TIP3 H260729 2.393 0.115 22.523 0.7433 0.9512 1.4223 +35113TIP3 OH260730 0.637 9.721 21.121 0.2790 -0.6267 0.8092 +35113TIP3 H160731 0.691 9.755 21.193 0.9563 0.2524 -0.0763 +35113TIP3 H260732 0.558 9.775 21.123 0.7714 0.1361 0.2368 +35114TIP3 OH260733 1.087 10.910 1.605 -0.1335 -0.3475 -0.1380 +35114TIP3 H160734 0.991 10.914 1.608 -0.1945 -0.3742 -1.5281 +35114TIP3 H260735 1.115 10.975 1.669 -1.1153 1.5003 -1.4622 +35115TIP3 OH260736 2.260 7.925 0.077 0.5113 -0.4302 -0.0813 +35115TIP3 H160737 2.215 8.007 0.059 2.2068 0.0411 -2.6773 +35115TIP3 H260738 2.343 7.952 0.117 0.6997 -0.9252 -0.1298 +35116TIP3 OH260739 2.696 10.290 1.230 0.3338 0.1212 0.6583 +35116TIP3 H160740 2.613 10.273 1.276 -0.2852 -0.6535 -0.6842 +35116TIP3 H260741 2.690 10.382 1.205 1.1143 0.8443 2.9086 +35117TIP3 OH260742 4.658 9.718 20.478 0.6551 0.3016 0.3611 +35117TIP3 H160743 4.729 9.696 20.538 1.5864 0.3952 -0.6752 +35117TIP3 H260744 4.615 9.793 20.519 1.3141 0.4115 0.8805 +35118TIP3 OH260745 9.744 3.638 1.749 -0.3176 0.0876 0.4433 +35118TIP3 H160746 9.675 3.674 1.693 -0.0916 0.9437 0.6902 +35118TIP3 H260747 9.724 3.545 1.756 0.4680 -0.3812 -2.2604 +35119TIP3 OH260748 6.945 5.747 20.440 -0.2749 0.0270 -0.1061 +35119TIP3 H160749 6.910 5.711 20.358 -1.6069 1.7925 -0.3802 +35119TIP3 H260750 6.948 5.673 20.500 0.3411 -1.2176 -1.6117 +35120TIP3 OH260751 7.076 1.233 1.836 0.2113 0.0928 0.2253 +35120TIP3 H160752 7.032 1.153 1.807 -1.4902 0.7413 0.8601 +35120TIP3 H260753 7.079 1.289 1.758 0.9583 -0.3975 -0.0996 +35121TIP3 OH260754 4.648 3.990 3.776 0.4989 0.1769 -0.5931 +35121TIP3 H160755 4.671 3.958 3.689 -0.6640 -3.4608 0.2798 +35121TIP3 H260756 4.553 3.991 3.777 0.4981 1.7840 0.1624 +35122TIP3 OH260757 11.590 7.840 1.527 -0.3738 -0.8258 -0.3147 +35122TIP3 H160758 11.653 7.900 1.487 -1.0241 1.5239 1.9111 +35122TIP3 H260759 11.520 7.897 1.561 -1.2975 -2.8782 1.5155 +35123TIP3 OH260760 2.142 2.870 3.235 0.4322 -0.5080 0.5380 +35123TIP3 H160761 2.109 2.784 3.210 1.4443 -0.6363 -0.4368 +35123TIP3 H260762 2.222 2.881 3.183 -0.3565 1.5706 -0.3190 +35124TIP3 OH260763 5.148 5.654 4.233 0.1331 -0.1816 0.4710 +35124TIP3 H160764 5.233 5.610 4.242 -0.2752 -1.2543 -0.6890 +35124TIP3 H260765 5.148 5.720 4.302 1.6476 -0.5957 0.8997 +35125TIP3 OH260766 9.166 1.816 21.986 0.3199 0.4478 0.1401 +35125TIP3 H160767 9.252 1.822 22.028 0.6157 2.0869 -0.6542 +35125TIP3 H260768 9.185 1.795 21.895 -0.1792 0.1078 0.1091 +35126TIP3 OH260769 11.183 1.042 20.641 -0.2906 0.5446 0.0546 +35126TIP3 H160770 11.278 1.039 20.644 -0.1847 -1.0071 -2.2346 +35126TIP3 H260771 11.155 1.000 20.722 1.0726 -2.3922 -0.8738 +35127TIP3 OH260772 9.060 0.246 0.444 -0.4484 0.2070 0.4793 +35127TIP3 H160773 9.139 0.296 0.463 -0.4490 -0.0614 1.2442 +35127TIP3 H260774 9.029 0.280 0.361 1.2512 -0.6786 -0.5646 +35128TIP3 OH260775 3.861 8.765 2.335 0.4507 0.4431 0.1568 +35128TIP3 H160776 3.821 8.720 2.260 0.8958 0.9066 -0.3656 +35128TIP3 H260777 3.883 8.852 2.301 1.3564 0.3927 0.6095 +35129TIP3 OH260778 10.385 1.910 2.126 -0.4624 0.4719 0.2333 +35129TIP3 H160779 10.447 1.966 2.173 -1.7979 0.1283 2.6113 +35129TIP3 H260780 10.300 1.951 2.140 -1.1437 -0.7459 -0.1769 +35130TIP3 OH260781 5.242 1.233 1.511 0.3192 -0.4224 -0.7164 +35130TIP3 H160782 5.223 1.326 1.518 0.8104 -0.3703 0.0955 +35130TIP3 H260783 5.215 1.196 1.595 3.0667 -0.4398 0.2866 +35131TIP3 OH260784 5.407 4.895 1.971 0.5662 0.6222 0.0285 +35131TIP3 H160785 5.477 4.868 1.912 1.0147 1.0178 0.3703 +35131TIP3 H260786 5.327 4.876 1.924 0.8490 -1.2733 0.2240 +35132TIP3 OH260787 3.835 0.944 22.973 0.2457 0.0995 -0.1275 +35132TIP3 H160788 3.889 1.021 22.992 -1.1417 1.1828 -0.3695 +35132TIP3 H260789 3.892 0.887 22.921 1.3178 0.9521 0.0663 +35133TIP3 OH260790 4.608 7.998 19.325 -0.0310 0.9049 0.6454 +35133TIP3 H160791 4.686 7.948 19.300 0.7892 2.7153 -0.6476 +35133TIP3 H260792 4.543 7.932 19.349 1.9235 -0.6602 1.9460 +35134TIP3 OH260793 8.051 8.094 2.418 0.1608 -0.2075 -0.3577 +35134TIP3 H160794 7.999 8.022 2.381 -1.2423 0.6874 -0.2294 +35134TIP3 H260795 8.050 8.162 2.350 0.8109 -0.0178 -0.1783 +35135TIP3 OH260796 4.883 10.644 22.945 0.0407 0.3790 0.3328 +35135TIP3 H160797 4.821 10.717 22.954 0.6988 1.0492 -0.3710 +35135TIP3 H260798 4.892 10.609 23.033 1.0325 2.2822 1.0421 +35136TIP3 OH260799 10.348 2.253 4.026 0.7143 -0.4637 -0.5732 +35136TIP3 H160800 10.413 2.183 4.027 0.3694 -0.8098 -1.3491 +35136TIP3 H260801 10.264 2.209 4.043 0.7891 0.1344 1.5819 +35137TIP3 OH260802 7.962 10.907 3.421 0.2539 0.5040 -0.3204 +35137TIP3 H160803 7.950 10.979 3.483 0.2713 0.0906 0.1781 +35137TIP3 H260804 7.909 10.836 3.457 0.8405 0.0252 -0.3810 +35138TIP3 OH260805 0.261 0.755 1.538 0.5416 -0.1138 0.0616 +35138TIP3 H160806 0.184 0.772 1.484 1.0410 -0.7712 -0.8982 +35138TIP3 H260807 0.296 0.841 1.558 -0.0385 0.1647 -0.0845 +35139TIP3 OH260808 1.640 6.469 23.068 0.3554 0.1690 0.4066 +35139TIP3 H160809 1.627 6.420 22.986 1.8663 1.1579 -0.4772 +35139TIP3 H260810 1.655 6.559 23.039 -1.5934 1.0555 1.9500 +35140TIP3 OH260811 1.924 7.008 21.073 -0.0901 -0.0204 -0.0400 +35140TIP3 H160812 1.843 7.004 21.123 0.6619 0.1607 1.2620 +35140TIP3 H260813 1.981 6.943 21.115 1.6026 2.2145 1.3814 +35141TIP3 OH260814 4.848 11.581 20.567 0.1803 0.2466 0.2400 +35141TIP3 H160815 4.766 11.621 20.596 0.0585 0.9356 -0.9737 +35141TIP3 H260816 4.892 11.650 20.517 1.6523 -0.0153 1.1125 +35142TIP3 OH260817 4.618 1.008 1.639 -0.2050 0.3128 -0.1078 +35142TIP3 H160818 4.687 1.074 1.644 -1.9403 2.1436 1.2966 +35142TIP3 H260819 4.652 0.933 1.687 0.3129 1.6898 1.7617 +35143TIP3 OH260820 7.437 6.513 1.632 0.2076 -0.3520 0.4575 +35143TIP3 H160821 7.418 6.520 1.725 -2.5986 1.3470 -0.1342 +35143TIP3 H260822 7.474 6.598 1.608 1.4681 -0.9756 0.0594 +35144TIP3 OH260823 8.205 1.658 23.061 0.4115 0.4325 0.2299 +35144TIP3 H160824 8.201 1.681 22.968 1.0839 -1.3945 -0.2881 +35144TIP3 H260825 8.121 1.614 23.077 0.7254 -0.1731 0.2171 +35145TIP3 OH260826 7.279 4.429 21.155 0.4189 -0.1657 -0.3183 +35145TIP3 H160827 7.237 4.354 21.196 0.8217 0.0678 0.5496 +35145TIP3 H260828 7.209 4.493 21.143 0.1266 -0.5785 -0.8216 +35146TIP3 OH260829 10.501 10.715 1.314 -0.4512 0.8325 0.4380 +35146TIP3 H160830 10.472 10.782 1.375 -0.9575 -0.3709 1.5798 +35146TIP3 H260831 10.427 10.702 1.255 -0.6778 0.6840 0.7515 +35147TIP3 OH260832 11.136 1.975 21.285 0.5237 0.2644 0.0204 +35147TIP3 H160833 11.043 1.992 21.301 0.5667 1.6245 -1.0246 +35147TIP3 H260834 11.170 2.058 21.252 2.2071 -0.1007 0.7459 +35148TIP3 OH260835 3.387 7.734 23.510 0.9969 0.5232 0.0659 +35148TIP3 H160836 3.335 7.664 23.548 -1.1614 -0.0211 -3.3960 +35148TIP3 H260837 3.399 7.797 23.581 -0.1514 -1.6134 2.3007 +35149TIP3 OH260838 10.222 5.786 20.632 -0.2267 0.7516 -0.0385 +35149TIP3 H160839 10.299 5.790 20.574 -1.2978 1.7986 -1.4675 +35149TIP3 H260840 10.176 5.868 20.616 -1.2721 0.4791 1.3595 +35150TIP3 OH260841 2.317 10.725 21.657 0.4544 -0.0133 0.4591 +35150TIP3 H160842 2.388 10.684 21.608 1.0433 2.1901 -0.6815 +35150TIP3 H260843 2.251 10.747 21.591 0.1845 0.8503 0.9922 +35151TIP3 OH260844 4.264 0.693 22.572 0.7673 0.1535 -0.2254 +35151TIP3 H160845 4.342 0.671 22.522 1.0771 -1.5259 0.9218 +35151TIP3 H260846 4.295 0.753 22.639 1.5355 -1.9263 1.3929 +35152TIP3 OH260847 5.055 11.438 1.853 -0.1058 -0.0457 0.0271 +35152TIP3 H160848 5.114 11.404 1.786 -1.0906 -2.1917 0.1727 +35152TIP3 H260849 4.985 11.373 1.858 -0.3186 0.2850 2.8035 +35153TIP3 OH260850 5.148 10.579 22.588 -0.2105 0.4357 -0.1203 +35153TIP3 H160851 5.206 10.613 22.655 1.6367 -0.2961 -1.2646 +35153TIP3 H260852 5.074 10.543 22.636 -0.2522 2.3027 1.3354 +35154TIP3 OH260853 5.794 8.970 0.527 0.4634 -0.8714 0.4622 +35154TIP3 H160854 5.852 8.948 0.601 0.5612 -1.5938 0.1796 +35154TIP3 H260855 5.771 8.885 0.489 -0.9583 -0.6164 0.6961 +35155TIP3 OH260856 10.551 6.467 3.625 -0.0648 -0.3612 0.1325 +35155TIP3 H160857 10.587 6.555 3.609 0.2540 -0.1429 1.8638 +35155TIP3 H260858 10.457 6.477 3.614 0.0552 -0.0221 -0.6116 +35156TIP3 OH260859 4.861 6.993 3.206 -0.0704 -0.5122 -0.5436 +35156TIP3 H160860 4.793 7.055 3.233 0.7822 0.4312 -0.5285 +35156TIP3 H260861 4.812 6.916 3.177 -1.1826 0.3477 -1.0529 +35157TIP3 OH260862 11.609 7.871 22.173 0.1490 -0.0216 -0.6934 +35157TIP3 H160863 11.629 7.780 22.195 2.7576 0.1065 -2.0830 +35157TIP3 H260864 11.525 7.866 22.127 -1.9818 -1.0690 2.9528 +35158TIP3 OH260865 1.077 4.322 1.496 0.0897 -0.2708 -0.3028 +35158TIP3 H160866 1.133 4.394 1.468 -3.2201 2.3539 -0.8531 +35158TIP3 H260867 1.067 4.267 1.418 1.4155 -0.4878 -0.3286 +35159TIP3 OH260868 2.008 11.282 22.904 -0.0754 0.1907 0.3707 +35159TIP3 H160869 2.097 11.294 22.873 0.4168 -0.8979 1.2846 +35159TIP3 H260870 1.999 11.187 22.913 -1.4537 0.2562 -0.0506 +35160TIP3 OH260871 0.900 6.129 0.162 -0.2779 0.4112 0.0549 +35160TIP3 H160872 0.917 6.094 0.074 -1.1536 0.4561 -0.1460 +35160TIP3 H260873 0.985 6.130 0.204 -0.1055 -1.4216 -0.1397 +35161TIP3 OH260874 3.184 2.605 1.055 0.4972 0.5246 -0.6078 +35161TIP3 H160875 3.251 2.656 1.099 -0.1862 1.2313 -0.3630 +35161TIP3 H260876 3.121 2.582 1.124 1.0557 -1.1192 -0.6061 +35162TIP3 OH260877 11.600 2.953 2.628 -0.2978 0.8378 -0.2073 +35162TIP3 H160878 11.533 2.960 2.559 -1.3416 0.8256 0.7676 +35162TIP3 H260879 11.671 3.009 2.598 -0.0060 -0.4690 -2.0856 +35163TIP3 OH260880 0.614 9.487 3.968 -0.0705 0.7786 0.0781 +35163TIP3 H160881 0.589 9.398 3.992 -1.5864 0.2432 -3.0257 +35163TIP3 H260882 0.688 9.508 4.026 -0.0029 -2.2663 1.2534 +35164TIP3 OH260883 8.125 8.230 23.541 0.4458 0.2631 -0.0244 +35164TIP3 H160884 8.072 8.283 23.601 0.6129 1.0218 -0.5366 +35164TIP3 H260885 8.136 8.285 23.464 3.6662 1.0008 0.7958 +35165TIP3 OH260886 5.923 10.664 20.841 -0.0754 0.4014 0.7227 +35165TIP3 H160887 5.932 10.678 20.935 -0.4654 2.1473 0.5297 +35165TIP3 H260888 5.914 10.752 20.804 -2.1802 -0.3385 -0.7074 +35166TIP3 OH260889 7.387 7.723 21.785 0.5282 0.1986 -0.0755 +35166TIP3 H160890 7.430 7.703 21.702 0.1126 1.0003 -0.5055 +35166TIP3 H260891 7.458 7.742 21.846 0.9165 -1.9020 0.2079 +35167TIP3 OH260892 4.065 3.778 1.774 -0.3674 0.3479 0.3929 +35167TIP3 H160893 4.023 3.697 1.803 -0.1107 0.0867 0.0402 +35167TIP3 H260894 3.999 3.845 1.788 -0.3949 0.1639 1.1958 +35168TIP3 OH260895 8.267 8.152 20.223 -0.5163 0.1266 0.2237 +35168TIP3 H160896 8.198 8.131 20.160 -0.6786 -0.3026 0.5438 +35168TIP3 H260897 8.238 8.233 20.264 -0.4955 0.3136 -0.1254 +35169TIP3 OH260898 11.592 6.841 22.368 0.2076 -0.1899 0.2691 +35169TIP3 H160899 11.539 6.769 22.335 -0.9036 -0.6451 2.7936 +35169TIP3 H260900 11.653 6.799 22.429 0.7936 0.7994 0.3799 +35170TIP3 OH260901 1.734 5.198 22.477 0.0449 0.1846 0.2914 +35170TIP3 H160902 1.709 5.160 22.392 -0.2187 -0.5947 0.7091 +35170TIP3 H260903 1.786 5.274 22.454 -0.6527 0.4187 -0.5865 +35171TIP3 OH260904 2.067 8.110 19.200 -0.5674 0.5879 -0.0687 +35171TIP3 H160905 2.039 8.137 19.113 0.5398 0.3266 -0.5169 +35171TIP3 H260906 2.125 8.036 19.185 0.1775 0.9678 0.8381 +35172TIP3 OH260907 2.683 10.989 22.907 0.5609 0.1818 -0.4664 +35172TIP3 H160908 2.779 10.982 22.907 0.6746 1.3848 -1.6397 +35172TIP3 H260909 2.654 10.914 22.855 1.0326 1.1249 -2.1687 +35173TIP3 OH260910 9.315 1.646 20.393 -0.5383 0.1714 0.2623 +35173TIP3 H160911 9.308 1.678 20.303 -2.3306 0.2909 0.4089 +35173TIP3 H260912 9.231 1.670 20.433 0.1671 -0.0337 1.9136 +35174TIP3 OH260913 0.573 -0.009 22.537 -0.4624 0.0874 -0.5079 +35174TIP3 H160914 0.481 -0.027 22.516 -0.3066 0.1235 -1.2479 +35174TIP3 H260915 0.602 0.051 22.468 0.2708 -0.3579 -0.5936 +35175TIP3 OH260916 6.914 10.921 1.107 -0.8649 -0.0989 -0.4727 +35175TIP3 H160917 7.005 10.902 1.085 -0.6085 1.1070 -0.4762 +35175TIP3 H260918 6.919 10.967 1.191 -1.4452 0.2849 -0.6452 +35176TIP3 OH260919 5.451 5.386 22.547 -0.2720 -0.0579 0.4238 +35176TIP3 H160920 5.456 5.411 22.455 -2.1147 0.3953 0.4073 +35176TIP3 H260921 5.476 5.465 22.595 -2.6094 0.8317 0.3133 +35177TIP3 OH260922 8.593 8.302 2.542 0.6210 0.0769 -1.0084 +35177TIP3 H160923 8.667 8.348 2.503 0.5178 2.2249 1.0793 +35177TIP3 H260924 8.544 8.370 2.588 0.0434 -1.9845 1.6911 +35178TIP3 OH260925 5.369 6.196 23.416 -0.1187 -1.2007 1.0604 +35178TIP3 H160926 5.366 6.226 23.326 0.8619 -0.9819 1.0941 +35178TIP3 H260927 5.288 6.229 23.455 0.6071 0.8547 0.9182 +35179TIP3 OH260928 1.508 9.535 21.794 -0.5287 -0.3755 -0.2782 +35179TIP3 H160929 1.521 9.619 21.838 -0.2313 -0.5792 0.0314 +35179TIP3 H260930 1.541 9.470 21.856 -0.0456 -0.6676 -0.8265 +35180TIP3 OH260931 11.633 6.148 1.654 0.4814 -0.2536 -0.3956 +35180TIP3 H160932 11.727 6.153 1.633 0.5546 0.1551 0.0170 +35180TIP3 H260933 11.599 6.235 1.633 0.6613 0.3532 1.6383 +35181TIP3 OH260934 0.001 0.300 23.502 -0.0695 0.5721 0.1401 +35181TIP3 H160935 0.095 0.289 23.486 -0.2608 0.8018 -1.3699 +35181TIP3 H260936 -0.006 0.385 23.544 0.4043 0.5156 0.3471 +35182TIP3 OH260937 8.977 7.627 3.749 0.4031 -0.2344 0.2746 +35182TIP3 H160938 8.977 7.603 3.656 0.1352 -1.1438 0.4931 +35182TIP3 H260939 9.029 7.558 3.791 0.5486 0.1852 0.7962 +35183TIP3 OH260940 2.704 2.895 1.154 -0.2313 -0.0964 -0.6408 +35183TIP3 H160941 2.627 2.926 1.106 0.5436 0.4526 -1.5584 +35183TIP3 H260942 2.729 2.968 1.210 0.3271 0.1550 -1.2193 +35184TIP3 OH260943 4.912 3.671 22.922 0.3381 -0.6111 0.5454 +35184TIP3 H160944 4.964 3.642 22.996 -0.4795 1.4691 2.0217 +35184TIP3 H260945 4.916 3.766 22.925 0.2269 -0.4425 -2.0902 +35185TIP3 OH260946 2.048 10.020 1.054 0.2745 -0.6660 -0.6293 +35185TIP3 H160947 1.961 9.983 1.037 -0.5497 1.4178 -1.2433 +35185TIP3 H260948 2.054 10.024 1.150 -0.1852 -1.1086 -0.5785 +35186TIP3 OH260949 7.875 3.176 20.157 0.2827 -0.0858 -0.3556 +35186TIP3 H160950 7.802 3.238 20.147 -0.7446 -1.3439 -0.9490 +35186TIP3 H260951 7.870 3.121 20.079 0.6819 -1.4124 0.5269 +35187TIP3 OH260952 9.026 4.788 0.467 0.1925 -0.0259 -0.2389 +35187TIP3 H160953 9.074 4.753 0.393 1.1235 -2.1840 1.2838 +35187TIP3 H260954 9.094 4.810 0.531 -0.6146 1.3365 0.2019 +35188TIP3 OH260955 3.129 5.244 22.906 0.0555 0.1255 -0.1549 +35188TIP3 H160956 3.144 5.337 22.918 2.8897 -0.3800 1.0110 +35188TIP3 H260957 3.207 5.213 22.860 -1.2181 -1.5513 -1.3053 +35189TIP3 OH260958 8.363 6.007 1.221 -0.3676 0.2002 0.0543 +35189TIP3 H160959 8.397 5.956 1.148 2.5194 1.3520 0.4638 +35189TIP3 H260960 8.409 5.973 1.298 -0.6640 1.3617 0.7791 +35190TIP3 OH260961 10.528 10.797 0.094 0.3057 0.4665 0.1392 +35190TIP3 H160962 10.466 10.755 0.035 -0.7037 1.4273 0.4740 +35190TIP3 H260963 10.485 10.878 0.121 0.5589 -0.0745 2.4537 +35191TIP3 OH260964 2.518 7.577 20.469 -0.1834 -0.9440 0.0420 +35191TIP3 H160965 2.519 7.617 20.382 -3.1091 -2.4301 -0.7770 +35191TIP3 H260966 2.523 7.651 20.529 -0.3518 0.2767 -1.3863 +35192TIP3 OH260967 3.587 11.590 22.478 0.3922 -0.1595 0.3050 +35192TIP3 H160968 3.537 11.646 22.418 -2.1938 -2.5243 0.0231 +35192TIP3 H260969 3.520 11.550 22.534 1.9198 -3.3213 0.1124 +35193TIP3 OH260970 5.842 4.200 0.058 -0.0753 -0.3585 -0.0798 +35193TIP3 H160971 5.807 4.230 -0.026 -0.6906 -0.7534 0.0226 +35193TIP3 H260972 5.921 4.252 0.071 -0.7877 0.7900 -0.1740 +35194TIP3 OH260973 2.189 11.079 22.904 0.0414 0.1151 0.7458 +35194TIP3 H160974 2.224 11.084 22.815 -0.5261 1.0673 0.5700 +35194TIP3 H260975 2.189 10.985 22.923 -1.4001 -0.2772 -0.9006 +35195TIP3 OH260976 0.734 10.803 22.206 -0.0033 0.5056 0.0424 +35195TIP3 H160977 0.756 10.844 22.123 -0.2961 -0.0015 -0.2912 +35195TIP3 H260978 0.813 10.813 22.259 0.6345 -0.2912 -0.7339 +35196TIP3 OH260979 1.230 4.617 3.911 -0.1498 0.0758 0.0806 +35196TIP3 H160980 1.158 4.609 3.849 -0.2869 0.3903 0.1960 +35196TIP3 H260981 1.307 4.633 3.856 -0.3177 0.6477 0.0020 +35197TIP3 OH260982 1.890 9.549 1.917 0.3227 -0.2348 -0.5502 +35197TIP3 H160983 1.965 9.606 1.901 1.5462 -0.6230 2.9529 +35197TIP3 H260984 1.869 9.562 2.010 -4.1208 -0.0323 -1.3407 +35198TIP3 OH260985 6.648 7.517 5.006 0.0886 0.0928 -0.1982 +35198TIP3 H160986 6.655 7.507 4.911 1.8675 -1.6912 0.0510 +35198TIP3 H260987 6.668 7.430 5.040 -1.2013 0.5318 1.8124 +35199TIP3 OH260988 1.768 5.810 19.681 0.6144 0.6737 1.0791 +35199TIP3 H160989 1.745 5.733 19.629 0.0429 1.8073 -0.3974 +35199TIP3 H260990 1.855 5.834 19.650 1.0690 0.2640 2.0033 +35200TIP3 OH260991 0.734 5.361 23.112 0.0064 -0.1223 -0.4921 +35200TIP3 H160992 0.789 5.376 23.189 -1.3056 -1.6974 0.8274 +35200TIP3 H260993 0.795 5.334 23.043 1.0063 -0.7744 0.6217 +35201TIP3 OH260994 2.589 0.314 20.918 0.4900 0.0725 -0.2126 +35201TIP3 H160995 2.547 0.236 20.953 0.0834 0.5077 0.2783 +35201TIP3 H260996 2.599 0.295 20.824 0.1012 -0.4355 -0.1575 +35202TIP3 OH260997 11.293 10.502 20.567 0.0344 0.1371 -0.0519 +35202TIP3 H160998 11.251 10.417 20.550 -0.4244 0.6649 -1.6905 +35202TIP3 H260999 11.360 10.510 20.500 0.5524 0.7736 0.5292 +35203TIP3 OH261000 7.968 11.648 22.304 0.6788 -0.0661 0.5692 +35203TIP3 H161001 7.967 11.633 22.209 -1.2194 -1.6437 0.7570 +35203TIP3 H261002 8.043 11.706 22.319 1.5214 -0.4364 -1.7809 +35204TIP3 OH261003 9.837 8.485 20.900 0.1834 -0.5531 -0.7863 +35204TIP3 H161004 9.831 8.554 20.834 1.3367 -0.0074 -0.3478 +35204TIP3 H261005 9.857 8.406 20.849 2.0815 0.0442 -1.0503 +35205TIP3 OH261006 3.636 0.456 2.738 0.0470 -0.1237 0.5533 +35205TIP3 H161007 3.722 0.480 2.772 -0.5443 1.2961 1.1221 +35205TIP3 H261008 3.588 0.425 2.815 -0.0034 -0.7570 0.2672 +35206TIP3 OH261009 0.327 6.198 22.012 0.0175 0.4233 0.4683 +35206TIP3 H161010 0.393 6.213 21.944 -0.1253 -1.6655 -0.2233 +35206TIP3 H261011 0.371 6.143 22.076 -1.3354 -2.2274 -0.7029 +35207TIP3 OH261012 6.449 5.869 19.371 0.0930 -0.3941 0.5205 +35207TIP3 H161013 6.429 5.825 19.288 -3.6979 -2.0385 2.0943 +35207TIP3 H261014 6.538 5.840 19.393 1.0111 -0.3376 -2.5936 +35208TIP3 OH261015 11.342 10.724 1.559 0.6259 0.8396 -0.4466 +35208TIP3 H161016 11.348 10.633 1.528 -0.3258 1.0230 -1.2143 +35208TIP3 H261017 11.349 10.777 1.479 -1.4709 1.3388 -0.3494 +35209TIP3 OH261018 5.096 4.920 21.479 0.1208 -0.3176 0.2178 +35209TIP3 H161019 5.071 4.984 21.413 0.2701 -0.2656 0.2124 +35209TIP3 H261020 5.041 4.844 21.461 -0.1318 -0.1528 0.2900 +35210TIP3 OH261021 2.034 7.121 20.477 0.1925 0.6718 0.4286 +35210TIP3 H161022 1.987 7.110 20.559 -1.2119 -1.0320 -0.5220 +35210TIP3 H261023 1.964 7.127 20.411 1.2750 0.3025 -0.7888 +35211TIP3 OH261024 1.278 6.802 22.480 -0.1158 0.8202 -0.5888 +35211TIP3 H161025 1.276 6.709 22.502 -1.0679 0.8831 -0.3965 +35211TIP3 H261026 1.363 6.832 22.513 -0.8807 0.6018 1.7773 +35212TIP3 OH261027 4.695 6.324 0.240 0.6583 0.1873 0.2829 +35212TIP3 H161028 4.638 6.287 0.172 -1.3163 1.7432 0.9939 +35212TIP3 H261029 4.749 6.388 0.193 1.6378 -1.0604 -0.3420 +35213TIP3 OH261030 7.518 4.972 22.290 -0.2746 -0.2956 0.2044 +35213TIP3 H161031 7.469 5.052 22.272 -0.2922 -0.0142 1.4622 +35213TIP3 H261032 7.481 4.908 22.229 -1.4651 0.1959 0.3734 +35214TIP3 OH261033 0.474 0.100 0.049 -0.6099 0.3108 -0.1765 +35214TIP3 H161034 0.387 0.103 0.009 -0.5778 -0.9056 -0.3906 +35214TIP3 H261035 0.534 0.107 -0.024 -0.5497 -1.2501 -0.3067 +35215TIP3 OH261036 5.905 6.739 22.701 0.6798 -0.4171 0.3359 +35215TIP3 H161037 5.901 6.668 22.765 0.3684 0.0187 0.7957 +35215TIP3 H261038 5.816 6.745 22.666 0.6382 -0.0690 0.4988 +35216TIP3 OH261039 5.877 6.940 2.245 -0.0704 0.2412 0.7981 +35216TIP3 H161040 5.938 6.955 2.174 -1.0990 0.6025 -0.0309 +35216TIP3 H261041 5.791 6.963 2.209 -0.6672 0.0156 2.0125 +35217TIP3 OH261042 4.678 8.228 20.771 0.1137 0.9120 0.3293 +35217TIP3 H161043 4.605 8.289 20.766 -1.1233 -0.4866 0.6578 +35217TIP3 H261044 4.684 8.190 20.684 -0.8938 -0.4379 0.8192 +35218TIP3 OH261045 7.563 8.066 3.414 0.0534 0.1829 0.5955 +35218TIP3 H161046 7.527 8.027 3.494 0.4982 0.1839 0.8005 +35218TIP3 H261047 7.620 7.997 3.378 -0.7657 -0.1205 -0.1580 +35219TIP3 OH261048 6.714 4.964 2.823 0.2778 -0.0393 0.1599 +35219TIP3 H161049 6.781 5.025 2.856 2.3832 -0.9484 -2.1113 +35219TIP3 H261050 6.764 4.900 2.773 -2.3568 -0.6810 -1.8239 +35220TIP3 OH261051 11.108 8.753 2.268 -0.1623 -0.4545 -0.5780 +35220TIP3 H161052 11.116 8.730 2.176 1.0218 -0.8287 -0.3934 +35220TIP3 H261053 11.181 8.708 2.311 0.6076 1.4402 0.2195 +35221TIP3 OH261054 4.004 10.730 0.829 -0.3169 0.2961 -0.0719 +35221TIP3 H161055 4.058 10.740 0.907 0.4260 -4.1098 0.2621 +35221TIP3 H261056 4.046 10.786 0.763 1.0247 1.5616 1.7620 +35222TIP3 OH261057 8.065 0.501 2.122 -0.3157 -0.2345 0.0756 +35222TIP3 H161058 7.989 0.516 2.178 -0.8506 -1.3222 -0.3283 +35222TIP3 H261059 8.096 0.414 2.146 -1.2224 -1.2171 -2.0059 +35223TIP3 OH261060 4.119 3.471 0.231 0.3235 0.7046 -0.5337 +35223TIP3 H161061 4.077 3.527 0.166 0.0806 1.6747 0.4350 +35223TIP3 H261062 4.047 3.431 0.279 0.4997 -0.2258 -1.0231 +35224TIP3 OH261063 2.632 11.039 0.904 -0.2796 -0.2062 1.0602 +35224TIP3 H161064 2.659 11.090 0.980 0.0835 -0.7680 1.3124 +35224TIP3 H261065 2.713 11.009 0.865 -0.4139 0.8073 -0.0797 +35225TIP3 OH261066 1.099 9.169 21.091 0.1010 -0.1023 0.1819 +35225TIP3 H161067 1.035 9.171 21.019 -0.6401 0.6099 0.8403 +35225TIP3 H261068 1.049 9.137 21.166 0.2609 1.3336 0.9303 +35226TIP3 OH261069 9.823 2.485 3.294 -0.7235 0.0510 0.4481 +35226TIP3 H161070 9.771 2.507 3.371 0.9086 1.2566 1.2821 +35226TIP3 H261071 9.831 2.568 3.246 -0.7056 -0.4189 -0.3726 +35227TIP3 OH261072 0.525 5.417 2.956 -0.0717 0.5986 0.1925 +35227TIP3 H161073 0.580 5.347 2.991 0.4744 2.0308 2.3874 +35227TIP3 H261074 0.550 5.423 2.864 1.9684 -0.1437 0.6492 +35228TIP3 OH261075 7.269 0.210 22.822 0.5278 -0.3996 -0.1963 +35228TIP3 H161076 7.203 0.141 22.814 -2.1833 1.9144 0.5243 +35228TIP3 H261077 7.312 0.213 22.737 -1.1120 -1.2731 -1.0971 +35229TIP3 OH261078 0.648 9.787 -0.001 0.6409 0.1945 -0.2631 +35229TIP3 H161079 0.644 9.873 0.042 -0.4263 -0.6713 1.5052 +35229TIP3 H261080 0.723 9.743 0.040 0.0902 -0.3596 0.1619 +35230TIP3 OH261081 0.738 6.619 21.695 -0.1638 -0.0426 -0.5940 +35230TIP3 H161082 0.738 6.663 21.779 -1.5241 -0.6192 -0.2557 +35230TIP3 H261083 0.772 6.683 21.633 0.4312 0.5321 0.3140 +35231TIP3 OH261084 3.287 4.664 18.956 0.4300 0.7879 -0.8864 +35231TIP3 H161085 3.381 4.648 18.973 0.5423 0.9997 -1.3129 +35231TIP3 H261086 3.268 4.746 19.002 -0.2843 -0.7569 1.8188 +35232TIP3 OH261087 4.594 3.679 22.654 -0.1054 0.3354 0.5243 +35232TIP3 H161088 4.572 3.702 22.744 0.2148 0.4944 0.5635 +35232TIP3 H261089 4.553 3.748 22.602 -2.7729 -1.2813 0.2990 +35233TIP3 OH261090 6.779 5.665 2.814 0.4320 -0.2415 -0.5448 +35233TIP3 H161091 6.743 5.752 2.826 -0.1351 -0.5161 -0.2446 +35233TIP3 H261092 6.707 5.606 2.835 0.7717 -0.7815 -0.8739 +35234TIP3 OH261093 10.604 2.699 2.778 0.1843 -0.3651 0.4778 +35234TIP3 H161094 10.570 2.616 2.745 -3.7864 0.8364 1.0670 +35234TIP3 H261095 10.603 2.757 2.701 2.6407 -0.6437 0.1404 +35235TIP3 OH261096 6.703 0.174 20.870 0.1545 0.4981 0.2810 +35235TIP3 H161097 6.652 0.228 20.810 0.1928 0.3953 0.1582 +35235TIP3 H261098 6.794 0.184 20.841 0.0612 -0.4371 -0.3637 +35236TIP3 OH261099 6.478 1.030 4.142 -0.1692 0.1757 -0.4436 +35236TIP3 H161100 6.511 0.941 4.153 0.5228 0.7139 2.7558 +35236TIP3 H261101 6.551 1.077 4.101 0.1567 -0.3431 -0.4666 +35237TIP3 OH261102 1.209 9.070 1.841 0.2127 0.4645 0.0238 +35237TIP3 H161103 1.118 9.050 1.818 0.9955 -0.7854 -2.3504 +35237TIP3 H261104 1.239 9.126 1.770 1.5563 0.0952 0.2796 +35238TIP3 OH261105 1.506 10.199 21.963 -0.0039 0.4800 -0.4749 +35238TIP3 H161106 1.580 10.260 21.966 -0.9164 1.6241 2.2410 +35238TIP3 H261107 1.442 10.241 21.905 0.6053 0.5322 -1.1198 +35239TIP3 OH261108 1.226 10.105 0.507 0.0000 0.4894 0.0621 +35239TIP3 H161109 1.200 10.108 0.415 -0.2803 -0.3118 0.1111 +35239TIP3 H261110 1.315 10.143 0.508 1.2229 -2.1105 -0.9889 +35240TIP3 OH261111 9.971 2.181 23.347 -0.2138 -0.1677 -0.3066 +35240TIP3 H161112 9.937 2.197 23.259 -1.0769 0.9052 0.1912 +35240TIP3 H261113 10.063 2.205 23.342 -0.5922 1.3562 -0.5855 +35241TIP3 OH261114 0.810 10.337 22.327 0.4105 0.4559 -0.9303 +35241TIP3 H161115 0.757 10.337 22.247 -1.1558 -0.3470 0.0610 +35241TIP3 H261116 0.885 10.281 22.306 1.2361 2.0765 -2.5478 +35242TIP3 OH261117 0.819 1.051 22.952 0.1012 -0.5355 0.1436 +35242TIP3 H161118 0.868 1.122 22.995 -1.7629 0.9043 0.0268 +35242TIP3 H261119 0.729 1.061 22.985 -0.6458 -1.5508 -1.4857 +35243TIP3 OH261120 8.577 11.507 0.218 0.2740 0.1790 0.6453 +35243TIP3 H161121 8.649 11.546 0.267 0.5499 -2.6331 2.7618 +35243TIP3 H261122 8.502 11.511 0.278 -0.1158 -0.8830 0.2687 +35244TIP3 OH261123 5.450 7.005 1.631 -0.1859 -0.1071 -0.0630 +35244TIP3 H161124 5.531 6.957 1.650 -0.1860 0.0022 0.2043 +35244TIP3 H261125 5.461 7.090 1.673 -0.8013 -0.4048 0.7306 +35245TIP3 OH261126 0.065 7.424 22.791 -0.2670 0.8525 -0.1582 +35245TIP3 H161127 0.043 7.338 22.827 -0.0152 0.6018 -0.5927 +35245TIP3 H261128 0.081 7.408 22.698 -4.1447 1.9944 -1.2172 +35246TIP3 OH261129 9.188 5.993 0.201 0.0758 0.7089 -0.1156 +35246TIP3 H161130 9.171 5.961 0.112 1.4156 0.6054 -0.3669 +35246TIP3 H261131 9.266 6.048 0.192 1.0274 -0.3422 1.1687 +35247TIP3 OH261132 6.468 7.721 19.526 -0.1440 0.0311 0.0318 +35247TIP3 H161133 6.505 7.726 19.614 0.0402 -0.2544 -0.0268 +35247TIP3 H261134 6.503 7.798 19.482 -0.5849 0.4058 0.3382 +35248TIP3 OH261135 5.808 11.038 3.059 0.5080 0.5483 -0.1513 +35248TIP3 H161136 5.826 11.092 3.137 -0.3131 -0.7367 0.9720 +35248TIP3 H261137 5.728 11.074 3.023 0.5717 0.7873 -0.0581 +35249TIP3 OH261138 7.927 0.734 20.798 0.4227 0.3312 0.2955 +35249TIP3 H161139 7.841 0.764 20.767 -0.5653 -1.3131 1.3243 +35249TIP3 H261140 7.910 0.650 20.839 2.4035 0.3869 1.3513 +35250TIP3 OH261141 5.377 2.561 23.300 -0.3125 -0.3203 0.0524 +35250TIP3 H161142 5.471 2.581 23.305 -0.1807 -0.9898 0.3039 +35250TIP3 H261143 5.367 2.521 23.214 -0.3953 -0.1121 -0.0363 +35251TIP3 OH261144 8.588 6.591 19.446 0.3480 0.5718 0.1147 +35251TIP3 H161145 8.507 6.577 19.495 1.6657 -1.1327 1.9857 +35251TIP3 H261146 8.565 6.569 19.355 -1.6816 1.8954 0.2347 +35252TIP3 OH261147 11.143 2.369 23.110 -0.2410 -0.8992 0.5392 +35252TIP3 H161148 11.162 2.441 23.169 0.0907 -1.1406 0.7349 +35252TIP3 H261149 11.135 2.410 23.023 -1.8478 -0.3989 0.9019 +35253TIP3 OH261150 4.000 10.061 2.165 0.1280 -0.0325 0.2356 +35253TIP3 H161151 4.027 9.994 2.227 -0.3730 -2.3613 -1.8610 +35253TIP3 H261152 4.051 10.138 2.188 0.5976 -1.0513 2.9050 +35254TIP3 OH261153 11.447 7.171 23.412 -0.0486 0.1691 -0.4602 +35254TIP3 H161154 11.359 7.167 23.375 -0.2611 -1.4897 0.1262 +35254TIP3 H261155 11.476 7.080 23.415 2.2069 0.7464 -1.7883 +35255TIP3 OH261156 8.751 5.211 19.370 0.4687 0.3836 0.5380 +35255TIP3 H161157 8.830 5.184 19.322 -1.7538 -1.9458 -2.2135 +35255TIP3 H261158 8.757 5.165 19.454 2.9301 1.9627 1.3425 +35256TIP3 OH261159 8.470 2.255 21.666 0.0930 -0.0970 -0.2379 +35256TIP3 H161160 8.545 2.199 21.648 -0.4054 -1.2623 1.0958 +35256TIP3 H261161 8.468 2.263 21.762 0.6035 2.8980 -0.3801 +35257TIP3 OH261162 9.422 6.522 3.941 0.6886 0.5018 0.3915 +35257TIP3 H161163 9.454 6.447 3.990 2.0526 -0.0734 -1.3112 +35257TIP3 H261164 9.471 6.597 3.977 2.4514 -0.0629 -0.7371 +35258TIP3 OH261165 8.254 9.952 22.714 -0.3765 0.6318 -0.0479 +35258TIP3 H161166 8.220 10.041 22.701 0.6858 0.7475 -2.6608 +35258TIP3 H261167 8.224 9.904 22.637 1.2964 -0.5323 -0.0261 +35259TIP3 OH261168 5.951 7.293 4.151 -0.5018 -0.1403 0.0571 +35259TIP3 H161169 5.956 7.253 4.238 -1.2404 0.0058 0.1735 +35259TIP3 H261170 5.963 7.387 4.167 -1.6474 0.0071 0.1330 +35260TIP3 OH261171 8.705 6.945 20.539 -0.1387 0.0848 -0.6151 +35260TIP3 H161172 8.748 7.022 20.577 -1.1589 0.1171 0.4933 +35260TIP3 H261173 8.778 6.889 20.511 0.6680 1.8965 -2.4890 +35261TIP3 OH261174 1.323 2.442 19.768 0.5239 -0.0226 -0.1513 +35261TIP3 H161175 1.407 2.469 19.731 -0.1362 0.7315 -1.1419 +35261TIP3 H261176 1.305 2.507 19.836 1.2634 -0.8473 0.8844 +35262TIP3 OH261177 2.664 6.140 23.087 -0.4912 -0.0464 -0.0703 +35262TIP3 H161178 2.669 6.198 23.163 -1.5417 -0.5134 0.3734 +35262TIP3 H261179 2.572 6.116 23.080 -0.0118 -2.2694 0.2523 +35263TIP3 OH261180 4.521 1.342 2.611 0.4570 -0.3636 0.2026 +35263TIP3 H161181 4.479 1.315 2.692 -3.1972 -0.8280 -1.6381 +35263TIP3 H261182 4.514 1.437 2.610 0.3665 -0.3699 0.3307 +35264TIP3 OH261183 8.754 10.017 1.616 -0.0921 0.3587 -0.0489 +35264TIP3 H161184 8.789 10.098 1.654 1.0382 0.2960 -0.9045 +35264TIP3 H261185 8.786 10.017 1.526 -0.1929 -0.9672 -0.1024 +35265TIP3 OH261186 8.611 5.205 0.822 0.4677 0.5317 -0.2496 +35265TIP3 H161187 8.629 5.276 0.883 -1.3179 -0.4974 1.6255 +35265TIP3 H261188 8.529 5.167 0.853 1.3996 -2.4447 -1.0482 +35266TIP3 OH261189 4.287 1.697 0.481 -0.1513 0.4757 -0.3527 +35266TIP3 H161190 4.209 1.656 0.444 -0.5322 -1.0394 1.8914 +35266TIP3 H261191 4.360 1.657 0.433 -0.6033 -1.7155 0.6311 +35267TIP3 OH261192 0.999 1.028 20.918 -0.0899 -0.0337 0.1954 +35267TIP3 H161193 0.945 0.962 20.875 -0.2547 1.7919 -2.6909 +35267TIP3 H261194 0.936 1.092 20.952 0.1562 0.2939 0.0374 +35268TIP3 OH261195 10.270 8.982 1.916 0.3188 -0.4447 0.5895 +35268TIP3 H161196 10.226 8.907 1.875 0.9533 -0.4256 -0.1559 +35268TIP3 H261197 10.280 8.957 2.008 -1.3403 -0.3979 0.8126 +35269TIP3 OH261198 0.577 7.861 20.440 0.9126 -0.2009 -0.4074 +35269TIP3 H161199 0.575 7.769 20.413 1.1673 -0.2465 -0.2726 +35269TIP3 H261200 0.511 7.867 20.509 -1.2235 0.3534 -2.3655 +35270TIP3 OH261201 0.749 2.812 2.776 -0.3205 -0.0345 0.4041 +35270TIP3 H161202 0.773 2.801 2.684 1.6650 2.0029 0.5743 +35270TIP3 H261203 0.674 2.872 2.775 0.1850 0.6013 0.1199 +35271TIP3 OH261204 9.302 6.114 0.617 0.7178 0.2388 -0.3075 +35271TIP3 H161205 9.213 6.121 0.582 -0.0751 0.7476 1.7107 +35271TIP3 H261206 9.321 6.020 0.614 -0.1017 0.0617 -0.2294 +35272TIP3 OH261207 4.939 10.486 22.725 0.2864 0.0072 -0.0537 +35272TIP3 H161208 4.851 10.477 22.689 -0.7670 -2.7356 2.7503 +35272TIP3 H261209 4.928 10.547 22.798 0.7441 -0.2063 0.1950 +35273TIP3 OH261210 3.944 2.216 0.387 0.0548 0.5239 -0.3336 +35273TIP3 H161211 3.936 2.310 0.398 -1.2393 0.3075 0.8952 +35273TIP3 H261212 3.883 2.179 0.451 -1.8302 -1.1107 -2.8698 +35274TIP3 OH261213 11.596 6.083 0.861 0.2076 0.3863 -0.3500 +35274TIP3 H161214 11.502 6.096 0.846 0.0992 -0.2284 -0.2056 +35274TIP3 H261215 11.638 6.139 0.796 -0.2579 0.8626 -0.2476 +35275TIP3 OH261216 7.335 0.737 23.033 -0.0369 -0.1475 -0.2369 +35275TIP3 H161217 7.401 0.682 23.076 -0.8771 -1.0270 -0.0369 +35275TIP3 H261218 7.251 0.705 23.067 -0.5227 2.2652 1.0640 +35276TIP3 OH261219 0.821 6.477 3.519 0.3410 0.3885 0.1043 +35276TIP3 H161220 0.911 6.448 3.509 0.3417 0.4321 -0.0148 +35276TIP3 H261221 0.770 6.420 3.461 0.2949 0.3792 0.1529 +35277TIP3 OH261222 1.502 8.691 23.138 0.7039 0.1984 -0.2248 +35277TIP3 H161223 1.555 8.737 23.203 0.1171 0.1894 0.2691 +35277TIP3 H261224 1.564 8.670 23.068 1.5375 -0.5723 0.7117 +35278TIP3 OH261225 5.081 0.551 1.838 -0.3798 -0.0597 -0.5346 +35278TIP3 H161226 5.162 0.593 1.810 0.0977 0.6282 1.7267 +35278TIP3 H261227 5.016 0.578 1.773 0.4817 2.0456 -0.5707 +35279TIP3 OH261228 9.315 9.526 21.737 -0.2635 -0.2252 0.6241 +35279TIP3 H161229 9.281 9.501 21.823 -0.8345 -0.1660 0.4245 +35279TIP3 H261230 9.343 9.617 21.747 -0.3504 -0.2120 0.7471 +35280TIP3 OH261231 3.781 1.617 21.961 -0.2038 -0.4872 0.4686 +35280TIP3 H161232 3.746 1.621 22.050 -0.1428 0.5402 0.4617 +35280TIP3 H261233 3.713 1.658 21.907 1.3608 2.5852 0.5982 +35281TIP3 OH261234 10.805 2.065 19.862 0.2421 -0.5972 0.4293 +35281TIP3 H161235 10.715 2.062 19.830 0.3991 0.3180 -0.1394 +35281TIP3 H261236 10.796 2.077 19.956 -0.3171 2.6176 0.0894 +35282TIP3 OH261237 4.288 1.564 20.121 -0.0835 0.0910 0.0869 +35282TIP3 H161238 4.304 1.657 20.139 -2.1144 0.3717 0.7139 +35282TIP3 H261239 4.229 1.536 20.192 -0.3143 -1.4119 -0.6638 +35283TIP3 OH261240 5.001 0.859 23.037 -0.0894 0.0253 0.4447 +35283TIP3 H161241 5.077 0.892 23.086 -0.3852 1.5366 -0.0397 +35283TIP3 H261242 5.028 0.864 22.945 -0.7997 0.6990 0.2627 +35284TIP3 OH261243 2.906 10.550 3.668 0.0157 0.0203 0.4932 +35284TIP3 H161244 2.907 10.646 3.674 -0.8329 0.0292 0.5402 +35284TIP3 H261245 2.831 10.524 3.721 -0.6809 -0.5855 -0.7781 +35285TIP3 OH261246 2.912 3.225 21.237 0.0547 0.1236 -0.1976 +35285TIP3 H161247 2.867 3.154 21.281 -0.0917 -0.3151 -1.0401 +35285TIP3 H261248 2.867 3.304 21.267 1.0446 -0.0038 1.7545 +35286TIP3 OH261249 2.350 0.349 1.583 -0.0375 -0.1033 0.4032 +35286TIP3 H161250 2.302 0.335 1.665 -0.3450 1.2283 0.4695 +35286TIP3 H261251 2.318 0.433 1.551 2.0855 0.7378 0.3454 +35287TIP3 OH261252 5.438 6.654 22.369 0.2412 0.2429 -0.4021 +35287TIP3 H161253 5.364 6.693 22.416 -0.7125 -0.2145 -1.4505 +35287TIP3 H261254 5.406 6.644 22.279 -0.4363 -4.8329 0.1333 +35288TIP3 OH261255 3.899 0.359 23.361 -0.0942 -0.7022 0.4129 +35288TIP3 H161256 3.951 0.396 23.291 -0.7466 0.2007 0.3884 +35288TIP3 H261257 3.844 0.293 23.318 0.3154 -0.9625 0.2809 +35289TIP3 OH261258 9.840 8.479 22.309 -0.5489 0.0576 0.4577 +35289TIP3 H161259 9.791 8.431 22.242 -1.4317 -0.6330 1.5497 +35289TIP3 H261260 9.854 8.565 22.272 -1.8408 -0.0069 -0.2603 +35290TIP3 OH261261 8.086 0.440 1.847 0.2971 0.3745 0.3264 +35290TIP3 H161262 8.075 0.476 1.935 -0.2529 -1.3337 0.9932 +35290TIP3 H261263 8.020 0.371 1.841 -0.1129 0.8755 -1.6843 +35291TIP3 OH261264 4.306 3.130 20.038 0.3699 -0.4124 -0.2502 +35291TIP3 H161265 4.284 3.157 19.949 0.1390 -0.4294 -0.1967 +35291TIP3 H261266 4.373 3.062 20.026 1.8009 0.9658 -0.3472 +35292TIP3 OH261267 7.880 10.749 20.592 -0.1812 0.4491 0.1031 +35292TIP3 H161268 7.795 10.706 20.580 -0.3117 0.5245 0.6932 +35292TIP3 H261269 7.916 10.758 20.504 -0.6535 0.1434 -0.1238 +35293TIP3 OH261270 4.610 0.742 21.046 0.2824 0.0437 0.5496 +35293TIP3 H161271 4.565 0.788 21.117 -0.7678 -0.6621 0.3664 +35293TIP3 H261272 4.541 0.691 21.003 1.0351 -0.0825 -0.5414 +35294TIP3 OH261273 9.169 9.935 21.781 -0.3664 -0.6376 0.1491 +35294TIP3 H161274 9.128 9.923 21.867 0.3013 -1.9047 0.3151 +35294TIP3 H261275 9.128 10.014 21.745 -1.2703 -0.5790 1.2725 +35295TIP3 OH261276 0.815 1.047 1.518 0.1868 -0.1996 0.0939 +35295TIP3 H161277 0.842 0.979 1.580 -1.1826 -0.0326 0.9025 +35295TIP3 H261278 0.803 1.126 1.571 1.1201 0.5211 -0.7375 +35296TIP3 OH261279 5.056 4.243 0.913 0.3815 -0.1241 -0.2282 +35296TIP3 H161280 5.069 4.227 0.819 -1.2056 0.8142 -0.6536 +35296TIP3 H261281 5.024 4.333 0.917 1.4687 0.2304 1.3331 +35297TIP3 OH261282 7.391 1.014 2.533 0.6945 -0.2406 -0.7243 +35297TIP3 H161283 7.443 1.032 2.612 1.8855 -3.0035 -0.7752 +35297TIP3 H261284 7.454 0.977 2.471 -1.0405 -2.4100 -1.2897 +35298TIP3 OH261285 10.054 9.895 3.918 0.1639 -0.6848 -0.0173 +35298TIP3 H161286 9.998 9.944 3.858 -0.4168 0.3170 1.3156 +35298TIP3 H261287 10.130 9.951 3.931 -0.0022 -0.6180 0.6741 +35299TIP3 OH261288 8.606 10.017 23.030 -0.1783 0.3476 0.6474 +35299TIP3 H161289 8.611 9.973 22.945 1.3691 0.2843 0.7388 +35299TIP3 H261290 8.514 10.043 23.039 -0.3423 0.4822 -1.1057 +35300TIP3 OH261291 8.094 9.434 21.072 -0.5142 0.6869 0.2247 +35300TIP3 H161292 8.157 9.470 21.010 0.4792 -0.9608 0.2186 +35300TIP3 H261293 8.013 9.425 21.023 0.0249 0.2145 -0.5928 +35301TIP3 OH261294 4.205 9.524 20.679 -0.0407 0.0225 -0.2765 +35301TIP3 H161295 4.132 9.496 20.623 -0.4928 -1.8030 1.1216 +35301TIP3 H261296 4.217 9.616 20.658 -0.3648 -0.4843 -3.1544 +35302TIP3 OH261297 2.797 5.463 2.355 -0.5370 -0.5049 -0.2394 +35302TIP3 H161298 2.728 5.530 2.353 -0.6681 -0.6304 0.0808 +35302TIP3 H261299 2.863 5.498 2.415 0.6446 0.5532 -2.0602 +35303TIP3 OH261300 3.488 11.040 4.312 0.5628 0.2968 0.3590 +35303TIP3 H161301 3.509 11.015 4.402 0.1638 1.3699 0.7523 +35303TIP3 H261302 3.574 11.056 4.272 0.7482 -0.2929 0.5014 +35304TIP3 OH261303 1.983 6.182 21.107 0.3034 -0.5807 0.7897 +35304TIP3 H161304 2.003 6.252 21.046 -2.6872 -0.2277 0.0852 +35304TIP3 H261305 1.915 6.131 21.064 -1.1379 -0.9633 3.3391 +35305TIP3 OH261306 1.263 2.914 22.130 0.4173 -0.0652 -0.2673 +35305TIP3 H161307 1.199 2.855 22.170 -1.1943 0.8256 -1.4225 +35305TIP3 H261308 1.263 2.890 22.037 -0.2195 1.6672 -0.7431 +35306TIP3 OH261309 9.754 0.040 20.392 -0.2190 0.1016 -0.6417 +35306TIP3 H161310 9.833 -0.006 20.364 0.3367 0.1250 0.8033 +35306TIP3 H261311 9.686 -0.027 20.391 0.7450 -1.0572 2.2289 +35307TIP3 OH261312 2.610 1.477 1.223 -0.2327 -0.4791 0.4027 +35307TIP3 H161313 2.681 1.525 1.264 -0.0189 0.3964 -0.9402 +35307TIP3 H261314 2.640 1.386 1.219 0.7517 -0.1424 -0.0030 +35308TIP3 OH261315 1.205 7.559 0.862 -0.6088 -0.0650 -0.0681 +35308TIP3 H161316 1.246 7.555 0.776 -1.6618 0.2346 -0.5926 +35308TIP3 H261317 1.272 7.526 0.922 0.0679 -0.4510 -1.0212 +35309TIP3 OH261318 5.020 7.229 22.571 0.3801 0.1889 0.3450 +35309TIP3 H161319 5.000 7.323 22.565 1.1087 0.5570 2.7034 +35309TIP3 H261320 5.115 7.226 22.584 0.7082 -1.0530 -1.8698 +35310TIP3 OH261321 0.213 8.216 21.729 -0.3305 -0.1909 0.2663 +35310TIP3 H161322 0.178 8.299 21.698 -3.6317 -0.8725 1.6885 +35310TIP3 H261323 0.295 8.238 21.773 0.2363 1.8618 -1.6855 +35311TIP3 OH261324 0.421 3.875 23.189 -0.1273 0.3726 0.1026 +35311TIP3 H161325 0.377 3.856 23.106 -0.6659 -0.0120 0.4722 +35311TIP3 H261326 0.496 3.816 23.190 -1.2448 -1.0748 0.7969 +35312TIP3 OH261327 0.124 1.432 0.507 0.3103 0.4436 -0.0281 +35312TIP3 H161328 0.117 1.522 0.474 0.4989 0.2365 -0.6600 +35312TIP3 H261329 0.197 1.434 0.568 2.3906 0.1078 -2.3185 +35313TIP3 OH261330 0.746 11.430 22.494 0.4608 0.3764 0.0931 +35313TIP3 H161331 0.801 11.468 22.426 -1.1297 -0.0022 -1.5037 +35313TIP3 H261332 0.679 11.496 22.511 -0.9938 -0.7308 -1.0591 +35314TIP3 OH261333 2.389 9.782 22.284 0.5364 -0.1247 0.3122 +35314TIP3 H161334 2.365 9.757 22.374 -1.8587 -0.8494 -0.4496 +35314TIP3 H261335 2.414 9.874 22.290 1.5206 -0.4510 1.8738 +35315TIP3 OH261336 0.769 2.874 21.004 0.5507 -0.5140 -0.6354 +35315TIP3 H161337 0.729 2.960 21.019 -0.2182 -1.1456 1.2390 +35315TIP3 H261338 0.863 2.889 21.017 0.2132 -0.4507 2.9472 +35316TIP3 OH261339 4.499 8.105 19.615 -0.4807 -0.2941 -0.5873 +35316TIP3 H161340 4.422 8.078 19.666 -0.8009 -2.0845 -1.9409 +35316TIP3 H261341 4.469 8.181 19.566 -1.1930 -0.5737 -0.6045 +35317TIP3 OH261342 6.369 8.133 1.832 0.6794 -0.1764 0.5698 +35317TIP3 H161343 6.457 8.135 1.870 1.1886 0.2948 -0.5958 +35317TIP3 H261344 6.364 8.212 1.779 -0.4823 -0.1716 0.6769 +35318TIP3 OH261345 10.341 7.888 20.139 0.2719 0.5248 0.7174 +35318TIP3 H161346 10.411 7.842 20.092 0.2136 2.8617 -1.8978 +35318TIP3 H261347 10.261 7.857 20.098 0.0399 0.6937 1.0455 +35319TIP3 OH261348 8.562 5.501 23.230 0.3157 -0.6514 -0.0436 +35319TIP3 H161349 8.511 5.443 23.287 1.0262 -2.7299 -1.4038 +35319TIP3 H261350 8.614 5.442 23.176 -1.5817 1.0121 -4.1417 +35320TIP3 OH261351 0.081 2.897 1.806 0.0949 -0.1656 0.3847 +35320TIP3 H161352 0.020 2.875 1.736 -0.0388 -0.3780 0.5652 +35320TIP3 H261353 0.068 2.828 1.872 -0.6397 0.6957 1.1619 +35321TIP3 OH261354 9.039 10.038 21.456 0.8046 -0.3407 0.9533 +35321TIP3 H161355 9.111 10.014 21.398 -1.2319 -0.8523 -1.5485 +35321TIP3 H261356 9.082 10.074 21.533 3.7408 -1.6332 0.0904 +35322TIP3 OH261357 1.118 1.297 2.598 0.5546 -0.1052 -0.0649 +35322TIP3 H161358 1.147 1.259 2.681 -0.4654 -1.7286 -0.3833 +35322TIP3 H261359 1.037 1.344 2.620 1.3138 1.1107 0.1705 +35323TIP3 OH261360 0.019 7.015 21.916 -0.4562 0.2872 0.2646 +35323TIP3 H161361 0.081 6.991 21.847 -0.5818 -1.3472 0.6830 +35323TIP3 H261362 -0.043 7.074 21.873 0.3697 0.5530 -0.6043 +35324TIP3 OH261363 3.560 8.975 3.873 -0.3178 0.8250 1.0240 +35324TIP3 H161364 3.568 8.949 3.781 -2.2521 1.7175 0.5429 +35324TIP3 H261365 3.599 8.903 3.922 -1.4316 -0.8609 -0.4145 +35325TIP3 OH261366 10.779 8.941 2.498 -0.1477 -0.2303 -0.1256 +35325TIP3 H161367 10.819 9.015 2.543 3.1421 -1.4592 -0.7746 +35325TIP3 H261368 10.714 8.908 2.560 0.5800 1.2173 1.5099 +35326TIP3 OH261369 4.530 5.379 22.639 -0.4749 0.0984 -0.1110 +35326TIP3 H161370 4.581 5.298 22.648 -1.1510 -0.7049 -2.8650 +35326TIP3 H261371 4.459 5.370 22.702 -0.1081 -1.0973 0.1458 +35327TIP3 OH261372 1.827 9.801 0.371 -1.0428 0.7220 -0.0510 +35327TIP3 H161373 1.832 9.849 0.454 1.1233 1.3980 -0.5216 +35327TIP3 H261374 1.774 9.856 0.314 -1.3780 0.9251 0.4534 +35328TIP3 OH261375 10.726 6.296 21.158 0.1275 0.0577 -0.4289 +35328TIP3 H161376 10.700 6.291 21.066 1.7572 1.2117 -1.0014 +35328TIP3 H261377 10.817 6.266 21.160 0.8834 2.1914 0.3886 +35329TIP3 OH261378 9.694 6.118 2.027 -0.1197 0.2723 -0.0613 +35329TIP3 H161379 9.690 6.023 2.023 -0.9172 0.3195 -1.1850 +35329TIP3 H261380 9.723 6.144 1.939 1.0323 1.0387 0.5296 +35330TIP3 OH261381 11.671 7.947 3.641 0.7301 -0.4385 0.2943 +35330TIP3 H161382 11.635 7.861 3.622 -2.2186 0.7986 -0.3360 +35330TIP3 H261383 11.621 7.978 3.717 2.4420 0.3492 1.1584 +35331TIP3 OH261384 5.092 1.455 2.469 0.0328 0.4484 -0.0991 +35331TIP3 H161385 5.092 1.426 2.560 1.6274 -0.3400 -0.3318 +35331TIP3 H261386 5.159 1.523 2.465 0.8311 -0.3645 -0.9260 +35332TIP3 OH261387 8.118 11.241 2.462 0.0737 0.5126 0.5878 +35332TIP3 H161388 8.198 11.209 2.504 0.9075 0.6104 -0.8385 +35332TIP3 H261389 8.125 11.336 2.466 0.1128 0.5220 0.3425 +35333TIP3 OH261390 11.423 5.455 23.317 -0.0569 -0.6029 -0.1826 +35333TIP3 H161391 11.451 5.500 23.396 1.4598 -1.9042 0.0622 +35333TIP3 H261392 11.497 5.463 23.257 -0.6576 -0.8268 -0.9835 +35334TIP3 OH261393 2.360 9.979 20.749 0.4101 0.0526 -0.2544 +35334TIP3 H161394 2.390 10.032 20.823 0.8708 0.9841 -1.0797 +35334TIP3 H261395 2.305 10.038 20.698 -1.2284 -1.0453 0.1640 +35335TIP3 OH261396 5.765 3.735 2.379 0.0818 0.2593 0.2744 +35335TIP3 H161397 5.727 3.822 2.393 0.6232 0.8019 -1.3924 +35335TIP3 H261398 5.786 3.733 2.286 0.6808 -1.4335 0.4164 +35336TIP3 OH261399 4.012 0.972 0.138 -0.4052 0.3735 -0.1308 +35336TIP3 H161400 3.979 0.947 0.052 -0.0632 -1.4434 0.2139 +35336TIP3 H261401 3.933 0.981 0.192 -0.5363 -0.4100 -0.1773 +35337TIP3 OH261402 10.730 5.893 2.456 0.0796 -0.1205 -0.0874 +35337TIP3 H161403 10.697 5.803 2.468 1.7808 -0.5424 2.1184 +35337TIP3 H261404 10.761 5.895 2.366 -2.9358 -0.6579 -1.2477 +35338TIP3 OH261405 11.499 4.689 20.706 0.4794 -0.0179 0.8487 +35338TIP3 H161406 11.448 4.609 20.701 -1.9267 1.2953 2.4155 +35338TIP3 H261407 11.453 4.751 20.648 0.3661 1.1320 2.1155 +35339TIP3 OH261408 0.136 3.605 4.019 -0.0300 -0.1931 -0.0289 +35339TIP3 H161409 0.126 3.513 4.044 -1.6225 -0.5986 -1.9358 +35339TIP3 H261410 0.051 3.631 3.984 0.7806 1.5978 -0.8387 +35340TIP3 OH261411 8.571 9.001 0.944 0.0177 -0.4812 0.0181 +35340TIP3 H161412 8.643 9.017 1.005 -0.3295 0.8200 0.1147 +35340TIP3 H261413 8.494 9.038 0.987 -0.1336 1.0233 -1.4317 +35341TIP3 OH261414 2.598 4.852 0.058 0.8464 -0.2037 0.5043 +35341TIP3 H161415 2.613 4.896 0.142 -0.1866 1.8792 -0.3230 +35341TIP3 H261416 2.515 4.888 0.027 1.2839 -0.8007 -1.4816 +35342TIP3 OH261417 10.513 3.629 21.245 0.2046 -0.5018 -0.4334 +35342TIP3 H161418 10.572 3.599 21.176 0.3896 -2.1993 0.4079 +35342TIP3 H261419 10.537 3.721 21.258 0.7638 -0.3927 -1.9936 +35343TIP3 OH261420 5.488 2.673 3.544 -0.2363 -0.3431 0.0934 +35343TIP3 H161421 5.416 2.679 3.482 -0.9113 -0.3135 0.8506 +35343TIP3 H261422 5.460 2.604 3.606 0.6035 -0.6745 0.1212 +35344TIP3 OH261423 9.731 10.787 23.461 -0.0986 0.1412 -0.2816 +35344TIP3 H161424 9.652 10.791 23.406 -0.6731 -2.3827 0.2291 +35344TIP3 H261425 9.698 10.798 23.550 0.4096 1.0063 -0.1900 +35345TIP3 OH261426 2.012 7.409 21.708 0.2925 0.1503 0.2115 +35345TIP3 H161427 1.938 7.454 21.749 0.0239 0.7976 -0.9220 +35345TIP3 H261428 2.086 7.425 21.766 0.1915 2.0555 -0.1146 +35346TIP3 OH261429 3.659 5.578 1.620 -0.2906 0.5267 0.1265 +35346TIP3 H161430 3.574 5.533 1.629 -0.7505 1.1381 -1.0293 +35346TIP3 H261431 3.641 5.669 1.644 -0.6398 1.2908 -2.6719 +35347TIP3 OH261432 6.232 5.351 21.697 0.0297 0.4311 -0.4936 +35347TIP3 H161433 6.290 5.285 21.735 0.1305 -0.2774 -1.8537 +35347TIP3 H261434 6.154 5.303 21.669 -0.3812 1.0694 -0.4826 +35348TIP3 OH261435 3.338 2.647 22.501 -0.2200 -0.0850 0.2306 +35348TIP3 H161436 3.317 2.700 22.424 0.5829 -0.6324 -0.3902 +35348TIP3 H261437 3.332 2.556 22.469 2.7351 -0.3107 0.0411 +35349TIP3 OH261438 9.388 10.233 22.965 0.5944 0.2094 -0.0191 +35349TIP3 H161439 9.376 10.174 23.040 1.3895 1.0148 0.7853 +35349TIP3 H261440 9.474 10.211 22.931 0.4452 0.1902 -0.3825 +35350TIP3 OH261441 1.907 3.009 1.443 0.4235 -0.0808 -0.3562 +35350TIP3 H161442 1.883 2.917 1.456 -1.2856 0.4421 0.4187 +35350TIP3 H261443 1.979 3.023 1.505 -1.8204 0.0509 2.4089 +35351TIP3 OH261444 0.771 2.108 2.808 0.6231 0.7226 0.0209 +35351TIP3 H161445 0.728 2.036 2.854 -2.6117 2.3216 -0.2113 +35351TIP3 H261446 0.826 2.149 2.875 -0.7191 0.4971 1.3194 +35352TIP3 OH261447 3.045 5.750 2.329 -0.4785 -0.0816 -0.0453 +35352TIP3 H161448 3.000 5.699 2.396 -0.1926 0.1606 0.3325 +35352TIP3 H261449 3.035 5.841 2.357 -1.0429 0.0906 -0.7490 +35353TIP3 OH261450 3.808 1.643 2.575 -0.1927 -0.0266 -0.1633 +35353TIP3 H161451 3.817 1.666 2.483 1.1421 3.0587 0.6022 +35353TIP3 H261452 3.885 1.590 2.595 0.1436 0.3185 -0.5463 +35354TIP3 OH261453 0.083 7.208 1.778 -0.2131 -0.6663 0.2652 +35354TIP3 H161454 0.036 7.144 1.725 -0.0853 0.5684 -1.4168 +35354TIP3 H261455 0.165 7.165 1.801 -0.1881 -1.1659 -0.7181 +35355TIP3 OH261456 10.918 4.800 3.497 -0.2010 -0.3229 -0.1112 +35355TIP3 H161457 10.908 4.748 3.577 -0.9537 -0.0561 -0.0266 +35355TIP3 H261458 10.973 4.874 3.524 2.3195 -1.8951 -0.6260 +35356TIP3 OH261459 1.659 0.577 21.127 -0.3101 -0.0784 -0.5950 +35356TIP3 H161460 1.664 0.499 21.073 -0.7544 -1.1373 0.8111 +35356TIP3 H261461 1.568 0.606 21.119 -0.4194 -0.3329 -0.3065 +35357TIP3 OH261462 10.139 2.403 21.842 0.1420 -0.0764 -0.1044 +35357TIP3 H161463 10.146 2.350 21.921 0.6943 0.9708 0.5624 +35357TIP3 H261464 10.171 2.346 21.772 1.2420 -0.4359 0.6759 +35358TIP3 OH261465 7.909 4.783 23.298 -0.2259 0.3649 0.9314 +35358TIP3 H161466 7.877 4.849 23.359 -0.6583 -0.9583 2.1845 +35358TIP3 H261467 7.912 4.702 23.349 2.8432 -0.0944 0.1839 +35359TIP3 OH261468 6.851 6.405 23.318 0.0554 0.6654 0.2634 +35359TIP3 H161469 6.917 6.425 23.384 0.2468 2.3298 -0.3802 +35359TIP3 H261470 6.793 6.342 23.360 0.3230 1.4707 1.9092 +35360TIP3 OH261471 5.530 10.327 22.857 0.8276 -0.7639 0.2549 +35360TIP3 H161472 5.524 10.335 22.762 1.8305 1.6126 0.3303 +35360TIP3 H261473 5.614 10.367 22.879 1.4000 -2.7681 2.0390 +35361TIP3 OH261474 5.032 0.176 2.476 -0.0254 -0.3923 -0.0128 +35361TIP3 H161475 4.982 0.209 2.401 2.6300 1.2749 -1.1677 +35361TIP3 H261476 5.024 0.245 2.542 1.0513 0.0729 -0.3584 +35362TIP3 OH261477 4.869 6.967 21.730 0.1865 0.5719 -0.4587 +35362TIP3 H161478 4.926 6.900 21.691 0.5048 0.5441 0.0406 +35362TIP3 H261479 4.792 6.969 21.673 0.7035 0.6383 -1.1670 +35363TIP3 OH261480 8.116 5.642 20.786 -0.2445 -0.3046 -0.5467 +35363TIP3 H161481 8.051 5.709 20.768 -2.9791 -2.6999 -0.2238 +35363TIP3 H261482 8.075 5.586 20.851 2.0160 -2.1810 -0.6173 +35364TIP3 OH261483 2.812 10.157 0.018 0.1591 0.2038 -0.2465 +35364TIP3 H161484 2.870 10.118 -0.048 -1.8684 -3.7505 0.0237 +35364TIP3 H261485 2.835 10.114 0.100 -0.4036 1.6984 0.7548 +35365TIP3 OH261486 9.412 5.468 19.574 -0.3931 0.5856 0.7678 +35365TIP3 H161487 9.420 5.386 19.621 2.1782 0.9115 1.0456 +35365TIP3 H261488 9.485 5.522 19.606 -0.3053 1.9117 -1.4198 +35366TIP3 OH261489 2.750 2.893 21.661 -0.0314 0.5993 0.0787 +35366TIP3 H161490 2.674 2.912 21.717 -1.1526 -0.7864 -0.8828 +35366TIP3 H261491 2.713 2.845 21.587 1.9286 -1.0526 0.0850 +35367TIP3 OH261492 2.687 6.170 3.417 0.4073 -0.0069 0.0480 +35367TIP3 H161493 2.732 6.204 3.494 0.6782 -0.9733 0.3311 +35367TIP3 H261494 2.758 6.140 3.360 0.2274 -3.9345 1.5758 +35368TIP3 OH261495 3.550 4.650 22.593 -0.2104 -0.1291 0.6003 +35368TIP3 H161496 3.456 4.670 22.589 -0.2135 -0.1317 0.6582 +35368TIP3 H261497 3.562 4.606 22.677 -0.2672 -0.7175 0.3062 +35369TIP3 OH261498 4.586 6.463 23.555 0.8059 -0.7102 0.2377 +35369TIP3 H161499 4.496 6.454 23.586 1.7304 -0.9468 3.0764 +35369TIP3 H261500 4.580 6.441 23.461 -2.1249 -0.2218 0.1960 +35370TIP3 OH261501 3.793 10.924 0.865 0.3601 0.7992 -0.1608 +35370TIP3 H161502 3.841 10.842 0.871 -0.3208 0.4712 1.8334 +35370TIP3 H261503 3.861 10.992 0.870 0.7289 0.3417 2.0785 +35371TIP3 OH261504 5.268 10.602 1.602 0.3897 0.0883 0.0003 +35371TIP3 H161505 5.335 10.628 1.665 1.3470 -1.1904 -0.4584 +35371TIP3 H261506 5.189 10.650 1.630 1.0552 0.3383 1.5372 +35372TIP3 OH261507 2.280 4.679 21.304 0.2635 0.1057 -0.2590 +35372TIP3 H161508 2.332 4.720 21.235 -0.8626 0.8079 -0.7250 +35372TIP3 H261509 2.293 4.734 21.381 -0.9667 1.2032 -0.7889 +35373TIP3 OH261510 5.574 2.929 0.588 0.1196 0.1773 0.0980 +35373TIP3 H161511 5.630 2.853 0.603 2.4728 1.7297 -0.4660 +35373TIP3 H261512 5.504 2.896 0.532 0.2439 -1.8907 1.0706 +35374TIP3 OH261513 9.017 8.833 0.152 0.1751 -0.4352 -0.1618 +35374TIP3 H161514 8.963 8.771 0.103 0.2923 0.0279 -0.8836 +35374TIP3 H261515 8.956 8.872 0.216 0.5162 -2.6607 1.6427 +35375TIP3 OH261516 7.416 7.541 1.932 -0.0020 0.4717 -0.2997 +35375TIP3 H161517 7.493 7.493 1.903 0.5761 1.3249 -0.2351 +35375TIP3 H261518 7.352 7.529 1.862 -0.2015 -1.1126 0.1250 +35376TIP3 OH261519 1.109 8.138 23.305 0.1986 -0.4486 -0.1196 +35376TIP3 H161520 1.070 8.148 23.391 -0.4677 1.6808 -0.6205 +35376TIP3 H261521 1.061 8.065 23.265 -0.0425 -0.9088 0.9735 +35377TIP3 OH261522 1.192 0.991 22.121 0.4654 -0.1224 0.6116 +35377TIP3 H161523 1.206 1.021 22.032 0.1093 1.6694 1.1307 +35377TIP3 H261524 1.114 0.934 22.115 2.3081 -2.7222 -0.7110 +35378TIP3 OH261525 7.625 4.192 3.661 -0.1334 -0.3164 -0.2466 +35378TIP3 H161526 7.625 4.112 3.607 -0.4458 -1.2068 1.0412 +35378TIP3 H261527 7.623 4.160 3.751 0.4791 1.1519 0.3106 +35379TIP3 OH261528 11.214 10.259 1.569 0.0631 -0.3152 -0.0412 +35379TIP3 H161529 11.291 10.305 1.535 -0.7983 0.9624 -0.3741 +35379TIP3 H261530 11.176 10.216 1.492 -0.9357 1.1611 -0.4141 +35380TIP3 OH261531 4.464 2.722 21.019 0.1622 -0.0144 -0.0189 +35380TIP3 H161532 4.420 2.637 21.017 0.3473 -0.2027 1.8946 +35380TIP3 H261533 4.552 2.703 21.051 0.1158 0.9118 0.7234 +35381TIP3 OH261534 1.241 9.618 20.078 -0.3062 0.0054 0.4074 +35381TIP3 H161535 1.290 9.536 20.084 -0.1820 -0.0429 -0.9282 +35381TIP3 H261536 1.254 9.660 20.163 -1.7410 -2.0884 1.7475 +35382TIP3 OH261537 4.690 5.919 2.117 0.4743 0.1551 0.0330 +35382TIP3 H161538 4.630 5.982 2.158 -0.3015 0.2572 -1.2026 +35382TIP3 H261539 4.633 5.850 2.084 1.1235 -0.1404 -0.4827 +35383TIP3 OH261540 10.474 8.417 21.153 -0.2398 0.0234 -0.0016 +35383TIP3 H161541 10.489 8.325 21.173 -1.2030 -0.5551 -1.7297 +35383TIP3 H261542 10.514 8.464 21.226 1.7036 -1.6812 0.1379 +35384TIP3 OH261543 6.381 8.250 21.069 -0.9440 -0.0724 -0.3293 +35384TIP3 H161544 6.408 8.242 20.978 -0.6059 0.7257 -0.3006 +35384TIP3 H261545 6.442 8.194 21.117 1.6343 2.7237 -0.0982 +35385TIP3 OH261546 1.083 10.117 2.744 -0.2899 -0.8958 -0.3830 +35385TIP3 H161547 1.026 10.086 2.674 0.8163 -2.4204 -0.6471 +35385TIP3 H261548 1.171 10.108 2.709 0.2203 -0.3250 0.6955 +35386TIP3 OH261549 5.343 6.724 21.431 0.3075 -0.0794 -0.6958 +35386TIP3 H161550 5.345 6.810 21.472 -1.5504 -0.2203 -0.2190 +35386TIP3 H261551 5.433 6.691 21.437 0.8629 1.4900 -0.1931 +35387TIP3 OH261552 4.556 1.163 20.586 0.4535 0.2333 0.1097 +35387TIP3 H161553 4.532 1.213 20.664 -0.5018 1.0095 -0.6650 +35387TIP3 H261554 4.589 1.228 20.524 -0.5070 -0.0998 -0.7910 +35388TIP3 OH261555 5.910 11.064 2.781 -0.0379 0.5208 -0.6233 +35388TIP3 H161556 5.930 11.153 2.751 1.4589 0.3434 -0.2164 +35388TIP3 H261557 5.897 11.073 2.875 0.5089 0.2668 -0.5170 +35389TIP3 OH261558 8.439 7.373 2.560 0.3610 -0.6908 -0.1819 +35389TIP3 H161559 8.429 7.420 2.642 1.0521 -0.4134 -0.2467 +35389TIP3 H261560 8.436 7.441 2.492 0.8823 -0.7906 -0.3092 +35390TIP3 OH261561 11.651 2.000 22.273 0.2242 0.1403 0.4813 +35390TIP3 H161562 11.712 2.069 22.247 -1.0775 0.9853 -0.4548 +35390TIP3 H261563 11.598 2.039 22.342 -1.6533 0.7447 -1.2090 +35391TIP3 OH261564 5.511 1.733 0.402 0.0275 0.3327 -0.7725 +35391TIP3 H161565 5.473 1.658 0.447 0.5614 0.5665 0.0808 +35391TIP3 H261566 5.541 1.790 0.472 -0.5494 1.4497 -1.4077 +35392TIP3 OH261567 6.363 11.055 22.580 -0.4625 -0.8395 0.1695 +35392TIP3 H161568 6.418 11.133 22.580 2.0007 -2.4784 -0.6082 +35392TIP3 H261569 6.298 11.071 22.512 -0.1674 0.6142 0.1981 +35393TIP3 OH261570 0.755 10.438 22.838 -0.2391 0.3217 -0.3196 +35393TIP3 H161571 0.681 10.381 22.859 0.7364 -1.0697 -0.4549 +35393TIP3 H261572 0.805 10.388 22.773 0.7833 1.2452 -0.2715 +35394TIP3 OH261573 7.732 3.061 2.936 0.1654 -0.1668 -0.4816 +35394TIP3 H161574 7.684 3.037 3.015 1.2044 -1.0056 -0.0710 +35394TIP3 H261575 7.811 3.007 2.939 2.0784 2.4496 -0.1746 +35395TIP3 OH261576 4.294 7.892 3.529 -0.0707 -0.3762 -0.1672 +35395TIP3 H161577 4.203 7.922 3.529 -0.2499 -0.9040 -0.4798 +35395TIP3 H261578 4.345 7.968 3.502 -0.3293 0.1695 0.8292 +35396TIP3 OH261579 2.081 0.799 21.323 0.6410 0.2376 -0.0953 +35396TIP3 H161580 2.060 0.707 21.309 -0.7197 0.3660 0.9046 +35396TIP3 H261581 2.106 0.805 21.415 1.2917 0.7769 -0.3008 +35397TIP3 OH261582 10.666 1.895 2.221 -0.1491 0.1565 -0.2175 +35397TIP3 H161583 10.746 1.853 2.187 0.2232 1.3325 -0.8398 +35397TIP3 H261584 10.676 1.987 2.199 0.4399 1.1844 3.7314 +35398TIP3 OH261585 4.451 0.757 20.324 0.1116 0.5335 -0.2730 +35398TIP3 H161586 4.503 0.828 20.362 -0.2511 1.0352 -0.6953 +35398TIP3 H261587 4.434 0.785 20.234 0.4609 -0.3694 -0.6234 +35399TIP3 OH261588 1.137 3.938 3.161 0.1182 -0.4973 0.2418 +35399TIP3 H161589 1.207 3.992 3.197 0.3797 0.7843 -2.0109 +35399TIP3 H261590 1.167 3.915 3.073 -1.1878 -2.1195 0.1670 +35400TIP3 OH261591 0.885 10.265 20.644 0.4550 -0.5046 0.4157 +35400TIP3 H161592 0.861 10.328 20.712 2.1990 -0.0797 0.6798 +35400TIP3 H261593 0.823 10.193 20.656 1.1615 -0.7830 2.9698 +35401TIP3 OH261594 1.327 7.563 20.845 0.3112 -0.0414 0.0150 +35401TIP3 H161595 1.342 7.614 20.925 -0.9655 0.3850 0.0012 +35401TIP3 H261596 1.415 7.542 20.814 0.9285 2.5151 -0.2218 +35402TIP3 OH261597 0.818 6.051 23.414 -0.7432 0.0206 -0.2162 +35402TIP3 H161598 0.869 6.124 23.380 1.2220 -1.9618 -1.7636 +35402TIP3 H261599 0.752 6.034 23.347 -0.2886 -0.4943 -0.5431 +35403TIP3 OH261600 5.107 0.248 1.035 -0.4058 -0.2077 -0.3660 +35403TIP3 H161601 5.186 0.210 0.997 0.0128 -0.8831 1.1022 +35403TIP3 H261602 5.133 0.337 1.060 -0.1114 -0.4064 0.0534 +35404TIP3 OH261603 10.086 3.463 0.882 0.2620 0.3027 0.2901 +35404TIP3 H161604 10.021 3.511 0.934 -0.2261 -0.2364 0.1853 +35404TIP3 H261605 10.168 3.510 0.897 -0.3411 1.6362 -0.4097 +35405TIP3 OH261606 5.666 0.882 19.995 -0.0892 -0.2154 -0.4953 +35405TIP3 H161607 5.760 0.876 19.980 0.1278 -0.8982 0.9926 +35405TIP3 H261608 5.655 0.961 20.047 -0.3858 0.0281 -0.9206 +35406TIP3 OH261609 10.346 5.179 2.687 0.3501 0.6664 0.7632 +35406TIP3 H161610 10.439 5.197 2.676 0.6887 -1.5962 -0.7079 +35406TIP3 H261611 10.303 5.244 2.631 1.0340 1.5667 1.2591 +35407TIP3 OH261612 7.112 10.858 23.030 0.4988 0.0623 -0.0989 +35407TIP3 H161613 7.203 10.843 23.003 0.1971 -1.0185 -0.5831 +35407TIP3 H261614 7.070 10.896 22.953 0.2452 -0.6311 -0.3096 +35408TIP3 OH261615 0.125 1.607 3.428 0.2247 0.1429 -0.2794 +35408TIP3 H161616 0.201 1.551 3.441 2.9217 2.7138 -3.0353 +35408TIP3 H261617 0.109 1.603 3.334 -1.9724 1.0189 0.0082 +35409TIP3 OH261618 7.867 5.200 1.767 0.0790 0.3498 0.5507 +35409TIP3 H161619 7.774 5.191 1.788 -0.5302 0.5619 -1.7794 +35409TIP3 H261620 7.891 5.287 1.799 -0.7672 0.6437 0.4004 +35410TIP3 OH261621 9.793 2.732 22.629 -0.3028 -0.2767 -0.7784 +35410TIP3 H161622 9.752 2.817 22.640 -0.3799 -0.2993 -0.8847 +35410TIP3 H261623 9.758 2.679 22.701 -0.0200 -0.1298 -0.5293 +35411TIP3 OH261624 9.926 10.609 22.906 0.2246 0.4872 -0.3590 +35411TIP3 H161625 9.980 10.676 22.948 0.2366 -0.5600 1.4408 +35411TIP3 H261626 9.841 10.651 22.893 -0.3995 0.3870 2.5659 +35412TIP3 OH261627 4.131 5.631 22.145 -0.5667 0.1042 0.3796 +35412TIP3 H161628 4.057 5.690 22.132 0.6058 1.5419 0.0132 +35412TIP3 H261629 4.207 5.688 22.148 0.8648 -1.5098 -1.9003 +35413TIP3 OH261630 1.076 10.473 22.882 0.1760 -0.2808 -0.3337 +35413TIP3 H161631 1.002 10.428 22.924 -0.4501 -0.0814 -1.1926 +35413TIP3 H261632 1.123 10.515 22.954 0.4803 -1.8648 0.4375 +35414TIP3 OH261633 6.838 4.830 3.970 -0.2410 0.2206 -0.4391 +35414TIP3 H161634 6.850 4.913 4.017 -0.4897 -0.5737 1.1183 +35414TIP3 H261635 6.771 4.783 4.020 -0.0031 -0.9820 -1.1865 +35415TIP3 OH261636 8.847 11.332 0.470 0.3721 0.3813 0.6652 +35415TIP3 H161637 8.821 11.362 0.557 0.7919 -0.9942 1.2836 +35415TIP3 H261638 8.791 11.257 0.452 -0.4799 1.3182 -0.7510 +35416TIP3 OH261639 2.102 11.045 0.507 -0.7963 0.4181 -0.5615 +35416TIP3 H161640 2.038 11.063 0.576 1.7542 1.1007 1.8130 +35416TIP3 H261641 2.093 10.951 0.490 -1.0256 0.0663 1.2773 +35417TIP3 OH261642 11.413 6.828 2.114 -0.1053 0.0274 0.0060 +35417TIP3 H161643 11.426 6.733 2.112 -0.0014 0.0219 0.6444 +35417TIP3 H261644 11.371 6.849 2.031 -0.1769 -0.5868 -0.1139 +35418TIP3 OH261645 3.770 2.173 22.480 0.1986 -0.3091 0.7484 +35418TIP3 H161646 3.709 2.133 22.418 0.4630 0.5976 -0.1320 +35418TIP3 H261647 3.714 2.221 22.541 -0.0256 -0.4197 0.6297 +35419TIP3 OH261648 9.468 5.774 20.628 0.6719 0.2865 0.3745 +35419TIP3 H161649 9.381 5.802 20.599 -0.3898 -2.0173 1.0686 +35419TIP3 H261650 9.506 5.731 20.551 0.1088 -0.9542 0.7595 +35420TIP3 OH261651 10.854 7.674 3.422 0.5985 -0.0384 -0.4789 +35420TIP3 H161652 10.869 7.717 3.506 2.6199 -0.2268 -0.6925 +35420TIP3 H261653 10.799 7.599 3.444 0.0651 0.6025 0.4633 +35421TIP3 OH261654 8.915 7.527 20.767 0.0345 -0.3145 0.3862 +35421TIP3 H161655 8.938 7.555 20.855 -0.6605 1.2059 0.1194 +35421TIP3 H261656 8.971 7.579 20.709 -1.8977 1.2905 -0.1536 +35422TIP3 OH261657 5.435 3.190 2.472 0.0015 0.4948 0.2763 +35422TIP3 H161658 5.368 3.179 2.539 -0.8331 0.6966 -0.5095 +35422TIP3 H261659 5.473 3.276 2.491 0.7272 -0.0337 1.3109 +35423TIP3 OH261660 3.578 4.416 0.468 0.6670 -0.0617 -0.3631 +35423TIP3 H161661 3.648 4.351 0.469 0.8042 0.0827 -0.4176 +35423TIP3 H261662 3.537 4.409 0.554 2.2712 1.4900 0.5966 +35424TIP3 OH261663 8.253 6.922 23.379 -0.0024 0.1146 0.6432 +35424TIP3 H161664 8.242 6.863 23.305 2.0837 0.7170 -0.2275 +35424TIP3 H261665 8.199 6.885 23.448 0.0826 -1.9740 -0.3427 +35425TIP3 OH261666 4.920 9.832 20.162 0.3383 0.1659 -0.1025 +35425TIP3 H161667 4.947 9.861 20.249 0.8394 -0.9868 0.1500 +35425TIP3 H261668 4.826 9.816 20.171 0.4582 -0.3234 0.3484 +35426TIP3 OH261669 0.957 8.981 19.923 0.1864 0.5993 0.1154 +35426TIP3 H161670 0.878 8.946 19.880 0.5602 0.4314 -0.4393 +35426TIP3 H261671 1.027 8.966 19.860 0.9380 -0.5740 1.1831 +35427TIP3 OH261672 1.026 2.822 23.380 0.8622 0.2392 0.3504 +35427TIP3 H161673 1.116 2.789 23.378 1.1444 0.9664 -2.1049 +35427TIP3 H261674 1.035 2.917 23.370 -0.1648 0.4497 1.2148 +35428TIP3 OH261675 2.371 4.756 19.782 0.7217 0.2571 0.2343 +35428TIP3 H161676 2.287 4.794 19.756 -0.4701 -0.9588 2.0774 +35428TIP3 H261677 2.377 4.773 19.876 1.0928 -2.2451 0.7204 +35429TIP3 OH261678 11.193 2.194 0.900 -0.4114 0.2481 0.1197 +35429TIP3 H161679 11.222 2.280 0.930 -0.0320 0.0395 0.3615 +35429TIP3 H261680 11.161 2.149 0.978 0.4853 -0.2587 0.2105 +35430TIP3 OH261681 4.247 8.303 0.284 -0.2948 -0.4488 -0.5981 +35430TIP3 H161682 4.172 8.254 0.250 -1.5833 0.5886 0.6540 +35430TIP3 H261683 4.310 8.235 0.307 -0.9440 -1.3649 -1.4203 +35431TIP3 OH261684 3.243 1.571 3.234 0.4113 0.1206 -0.5600 +35431TIP3 H161685 3.190 1.650 3.224 1.6274 0.9037 -1.1272 +35431TIP3 H261686 3.330 1.597 3.206 0.8105 -1.4886 -0.9230 +35432TIP3 OH261687 6.898 2.477 0.231 -0.0171 -0.2673 -1.1179 +35432TIP3 H161688 6.807 2.451 0.213 -0.2885 0.6583 -1.1328 +35432TIP3 H261689 6.949 2.436 0.161 -0.3740 -1.0506 -0.9342 +35433TIP3 OH261690 7.278 5.746 21.906 -0.1902 -0.3110 -0.2814 +35433TIP3 H161691 7.190 5.777 21.884 -0.0856 -0.1262 -0.4464 +35433TIP3 H261692 7.296 5.679 21.841 0.5396 0.9698 -1.4544 +35434TIP3 OH261693 7.215 9.464 0.388 -0.2630 0.3177 -0.1111 +35434TIP3 H161694 7.307 9.453 0.412 -0.1055 1.1360 -0.2882 +35434TIP3 H261695 7.169 9.393 0.432 0.3389 0.4168 0.6969 +35435TIP3 OH261696 7.718 10.999 20.261 -0.2336 -0.3481 -0.3528 +35435TIP3 H161697 7.722 10.910 20.226 0.5502 -0.4189 -0.0994 +35435TIP3 H261698 7.782 11.048 20.209 -2.4969 0.7311 -2.2901 +35436TIP3 OH261699 5.932 11.391 0.465 0.3583 0.6910 -0.2885 +35436TIP3 H161700 5.981 11.391 0.383 0.8111 -0.8702 -0.0623 +35436TIP3 H261701 5.968 11.465 0.514 -0.1659 1.8673 -1.6099 +35437TIP3 OH261702 3.122 1.490 2.235 -0.3041 -0.4472 0.1435 +35437TIP3 H161703 3.046 1.544 2.257 -0.0225 0.0481 -0.0890 +35437TIP3 H261704 3.110 1.470 2.142 0.1613 0.1414 -0.0476 +35438TIP3 OH261705 5.824 10.317 19.694 -0.0989 0.0654 -0.0185 +35438TIP3 H161706 5.798 10.279 19.778 -2.7890 0.1221 -0.7251 +35438TIP3 H261707 5.815 10.411 19.706 3.5493 0.4518 0.7811 +35439TIP3 OH261708 8.232 7.183 4.053 -0.0801 0.2341 0.1804 +35439TIP3 H161709 8.156 7.228 4.089 -0.3716 0.2844 -0.4789 +35439TIP3 H261710 8.307 7.218 4.102 -0.4565 0.3455 0.6793 +35440TIP3 OH261711 8.237 2.482 23.022 0.1162 -0.8691 -0.1238 +35440TIP3 H161712 8.245 2.440 23.107 -0.9155 -0.6111 0.1117 +35440TIP3 H261713 8.211 2.572 23.042 1.2072 -0.4034 -0.6648 +35441TIP3 OH261714 4.676 10.964 1.644 -0.6364 -0.2263 0.7557 +35441TIP3 H161715 4.738 11.037 1.650 1.2965 -1.9199 4.3716 +35441TIP3 H261716 4.679 10.938 1.552 3.7175 0.2064 0.5546 +35442TIP3 OH261717 10.675 2.859 23.098 -0.2194 0.3677 -0.2732 +35442TIP3 H161718 10.714 2.865 23.185 -0.6823 -1.5813 0.1038 +35442TIP3 H261719 10.749 2.846 23.039 -0.1246 -2.0380 0.2918 +35443TIP3 OH261720 6.262 9.634 20.837 0.5567 -0.5966 -0.3010 +35443TIP3 H161721 6.216 9.623 20.754 -0.6660 0.7404 0.1657 +35443TIP3 H261722 6.332 9.696 20.818 -0.2186 0.3384 -0.1834 +35444TIP3 OH261723 1.151 4.990 23.505 0.1907 0.0695 -0.3640 +35444TIP3 H161724 1.169 4.897 23.492 0.2504 0.1230 -0.6611 +35444TIP3 H261725 1.079 5.009 23.445 0.3145 0.2622 -0.4521 +35445TIP3 OH261726 4.196 0.088 3.402 -0.1194 0.8106 0.4251 +35445TIP3 H161727 4.262 0.157 3.399 0.7384 -0.0177 -1.2225 +35445TIP3 H261728 4.224 0.032 3.475 2.2053 -0.5969 -1.4104 +35446TIP3 OH261729 11.318 7.920 19.240 0.0733 0.0294 -0.1889 +35446TIP3 H161730 11.225 7.897 19.238 -0.0336 0.2763 1.1366 +35446TIP3 H261731 11.319 8.015 19.241 0.2787 0.0206 1.3625 +35447TIP3 OH261732 10.875 4.331 0.312 -0.2987 0.5992 -0.0609 +35447TIP3 H161733 10.868 4.373 0.226 -1.0474 -0.8972 -0.7713 +35447TIP3 H261734 10.785 4.307 0.335 0.1729 -1.5948 -0.2487 +35448TIP3 OH261735 1.389 6.946 2.851 0.0081 0.0315 0.3616 +35448TIP3 H161736 1.444 6.980 2.781 1.3850 -0.4460 1.1553 +35448TIP3 H261737 1.354 6.864 2.816 0.4433 -0.0549 0.1162 +35449TIP3 OH261738 10.622 6.581 22.605 -0.4651 0.2503 0.3102 +35449TIP3 H161739 10.547 6.523 22.621 -2.1317 1.8667 -1.1993 +35449TIP3 H261740 10.593 6.667 22.635 0.9249 0.8545 -0.0235 +35450TIP3 OH261741 9.678 3.256 22.591 0.4640 0.2385 1.0469 +35450TIP3 H161742 9.604 3.300 22.633 -0.7477 -0.2993 -0.4837 +35450TIP3 H261743 9.682 3.293 22.503 1.2788 -0.5930 0.7150 +35451TIP3 OH261744 4.444 5.127 22.831 -0.2259 0.2335 0.1635 +35451TIP3 H161745 4.358 5.168 22.819 -0.1664 -0.0683 -1.6520 +35451TIP3 H261746 4.442 5.093 22.920 -1.5908 1.1302 0.5181 +35452TIP3 OH261747 6.449 4.621 21.497 0.5231 -0.4689 -0.3047 +35452TIP3 H161748 6.461 4.716 21.498 -1.1102 -0.1933 -1.4844 +35452TIP3 H261749 6.505 4.589 21.568 0.2736 1.4723 0.8628 +35453TIP3 OH261750 11.367 4.213 21.675 0.2768 -0.6591 0.0942 +35453TIP3 H161751 11.360 4.267 21.596 0.3123 -2.3305 -1.0933 +35453TIP3 H261752 11.310 4.256 21.738 0.4673 0.8782 -0.7363 +35454TIP3 OH261753 7.386 10.063 0.836 -0.8712 0.4641 -0.3341 +35454TIP3 H161754 7.321 10.064 0.907 -1.5191 -2.1496 -0.7976 +35454TIP3 H261755 7.336 10.091 0.759 -1.0528 -0.0047 -0.3900 +35455TIP3 OH261756 11.350 4.462 20.716 0.8563 -0.0103 -0.1210 +35455TIP3 H161757 11.350 4.406 20.793 1.1432 1.3377 0.9070 +35455TIP3 H261758 11.264 4.451 20.677 1.3001 -2.0468 -0.6580 +35456TIP3 OH261759 3.909 8.115 20.093 -0.4543 -0.2630 0.4276 +35456TIP3 H161760 3.870 8.114 20.180 0.1390 1.3154 0.7480 +35456TIP3 H261761 3.940 8.205 20.081 -1.5966 -0.0882 -1.8873 +35457TIP3 OH261762 1.608 4.362 21.520 0.3991 -0.2156 -0.2634 +35457TIP3 H161763 1.558 4.420 21.463 1.0773 0.8074 0.1702 +35457TIP3 H261764 1.632 4.415 21.595 -0.1066 -1.4303 0.7985 +35458TIP3 OH261765 4.997 8.972 0.763 -0.5435 -0.1059 -0.1590 +35458TIP3 H161766 5.024 8.913 0.692 -2.5579 1.1340 -2.0821 +35458TIP3 H261767 4.907 8.996 0.741 -0.5422 1.9262 1.7603 +35459TIP3 OH261768 3.205 5.480 1.492 0.1642 -0.3053 -0.3795 +35459TIP3 H161769 3.245 5.463 1.577 2.6088 1.4704 -1.0836 +35459TIP3 H261770 3.264 5.440 1.429 0.3078 1.4006 -1.4004 +35460TIP3 OH261771 5.189 9.159 0.912 0.3631 0.2059 -0.5135 +35460TIP3 H161772 5.281 9.166 0.887 0.4348 0.2700 -0.2294 +35460TIP3 H261773 5.152 9.097 0.849 0.7792 -0.4406 -0.1298 +35461TIP3 OH261774 7.883 8.076 22.549 0.0230 0.0315 0.1021 +35461TIP3 H161775 7.808 8.129 22.520 0.8427 0.5171 -1.2745 +35461TIP3 H261776 7.862 8.050 22.638 -1.8302 0.0647 -0.2878 +35462TIP3 OH261777 10.114 1.857 2.681 0.0747 0.2769 0.7554 +35462TIP3 H161778 10.057 1.780 2.687 -1.4463 1.4292 2.1903 +35462TIP3 H261779 10.179 1.843 2.750 1.5328 -0.9610 -0.7762 +35463TIP3 OH261780 1.696 3.028 0.014 0.8153 -0.3585 -0.2418 +35463TIP3 H161781 1.781 3.014 0.056 0.2953 -1.2494 0.5481 +35463TIP3 H261782 1.694 3.122 -0.004 0.8197 0.2318 2.3488 +35464TIP3 OH261783 8.321 10.665 23.434 -0.3709 0.5410 0.1881 +35464TIP3 H161784 8.340 10.578 23.468 0.5722 0.1450 -1.2807 +35464TIP3 H261785 8.335 10.724 23.509 0.0789 -0.4516 0.9008 +35465TIP3 OH261786 6.328 4.014 3.138 0.6077 0.7816 -0.0088 +35465TIP3 H161787 6.258 4.019 3.074 1.3376 1.1289 -0.7868 +35465TIP3 H261788 6.393 4.078 3.109 0.8005 1.1968 1.2628 +35466TIP3 OH261789 9.487 7.827 22.116 -0.0364 -0.0269 0.0751 +35466TIP3 H161790 9.403 7.840 22.160 0.8148 1.3114 1.4330 +35466TIP3 H261791 9.488 7.894 22.047 -0.9525 -1.4738 -1.4141 +35467TIP3 OH261792 5.238 3.527 21.392 0.2581 -0.3487 0.1523 +35467TIP3 H161793 5.156 3.506 21.346 1.8326 0.0821 -3.1800 +35467TIP3 H261794 5.237 3.623 21.398 -0.4686 -0.4525 2.2481 +35468TIP3 OH261795 5.659 3.672 1.673 0.0555 -0.3616 -0.0780 +35468TIP3 H161796 5.716 3.681 1.749 -1.2080 -1.7886 1.1096 +35468TIP3 H261797 5.653 3.577 1.659 -0.2706 -0.1440 -1.5466 +35469TIP3 OH261798 7.556 9.653 21.295 0.1530 0.5126 0.2784 +35469TIP3 H161799 7.597 9.727 21.340 -0.5223 1.4158 -0.5449 +35469TIP3 H261800 7.464 9.656 21.322 0.0360 0.2249 -0.0678 +35470TIP3 OH261801 6.133 7.809 23.371 -0.7635 -0.1171 0.0322 +35470TIP3 H161802 6.046 7.768 23.372 -1.7599 1.8406 1.2957 +35470TIP3 H261803 6.168 7.792 23.458 0.3334 -1.2229 -0.5982 +35471TIP3 OH261804 2.299 11.210 0.398 0.4286 0.2531 -0.0828 +35471TIP3 H161805 2.368 11.150 0.369 0.9727 0.0490 1.5545 +35471TIP3 H261806 2.239 11.155 0.448 -0.6044 0.5575 -0.9514 +35472TIP3 OH261807 3.827 3.545 20.187 0.2456 0.3004 -0.1380 +35472TIP3 H161808 3.834 3.618 20.248 0.3710 1.4683 -1.4748 +35472TIP3 H261809 3.733 3.526 20.182 0.1358 0.8618 -0.3049 +35473TIP3 OH261810 5.395 9.589 2.751 0.0670 -0.0067 0.5060 +35473TIP3 H161811 5.409 9.520 2.686 0.4989 1.3051 -0.8461 +35473TIP3 H261812 5.312 9.629 2.727 -0.0331 0.1472 1.0894 +35474TIP3 OH261813 10.416 1.669 2.644 0.3416 -0.5113 -0.6061 +35474TIP3 H161814 10.395 1.653 2.736 0.1722 0.0353 -0.5479 +35474TIP3 H261815 10.331 1.675 2.600 0.3889 0.2978 -0.6089 +35475TIP3 OH261816 11.252 7.320 0.652 -0.2283 -0.5469 0.4029 +35475TIP3 H161817 11.258 7.238 0.701 0.8755 -0.9617 -0.3723 +35475TIP3 H261818 11.199 7.298 0.575 -0.4965 -0.3505 0.5293 +35476TIP3 OH261819 4.932 11.138 1.294 0.7406 -0.3394 -0.4245 +35476TIP3 H161820 4.991 11.064 1.279 0.8825 -0.1222 -0.9741 +35476TIP3 H261821 4.940 11.191 1.214 0.6122 0.2481 -0.0519 +35477TIP3 OH261822 3.792 7.748 23.277 0.2059 -0.6408 -0.2058 +35477TIP3 H161823 3.840 7.830 23.267 -1.0351 -0.0658 -1.8549 +35477TIP3 H261824 3.722 7.768 23.340 -2.0022 0.5728 -2.8415 +35478TIP3 OH261825 1.437 3.491 21.737 0.4186 -0.2950 -0.4853 +35478TIP3 H161826 1.529 3.479 21.712 0.4313 -0.5616 -0.3168 +35478TIP3 H261827 1.414 3.410 21.782 0.6068 0.4575 1.0054 +35479TIP3 OH261828 10.068 3.843 1.733 -0.7106 -0.5254 -0.1279 +35479TIP3 H161829 9.993 3.791 1.760 -0.4258 -2.0395 -2.0209 +35479TIP3 H261830 10.135 3.825 1.799 -1.0213 -1.6388 -0.0967 +35480TIP3 OH261831 4.688 11.030 22.226 0.1460 0.2699 -0.8072 +35480TIP3 H161832 4.595 11.037 22.203 0.4484 1.1187 -1.8792 +35480TIP3 H261833 4.698 10.942 22.260 -1.2019 0.4199 0.0380 +35481TIP3 OH261834 7.567 2.705 2.593 0.2486 0.0896 -0.1203 +35481TIP3 H161835 7.650 2.659 2.602 -0.5038 -1.0414 1.3247 +35481TIP3 H261836 7.574 2.780 2.652 0.7601 0.8138 -1.0734 +35482TIP3 OH261837 1.997 2.961 21.153 -0.2304 -0.3229 -0.2379 +35482TIP3 H161838 2.037 2.894 21.208 -0.8606 -1.7017 -1.4155 +35482TIP3 H261839 2.071 3.008 21.115 0.2352 0.9415 2.0142 +35483TIP3 OH261840 0.274 7.169 22.909 -0.0910 0.3415 -0.0129 +35483TIP3 H161841 0.187 7.137 22.886 -0.4826 0.7368 0.9186 +35483TIP3 H261842 0.334 7.104 22.871 -0.8025 -0.2270 -0.1745 +35484TIP3 OH261843 8.890 0.268 1.237 -0.1842 -0.0626 0.5684 +35484TIP3 H161844 8.907 0.263 1.331 0.7295 -0.1025 0.4086 +35484TIP3 H261845 8.806 0.312 1.230 0.8358 2.1089 1.3369 +35485TIP3 OH261846 11.231 6.571 22.021 -0.4376 -0.1653 -0.1610 +35485TIP3 H161847 11.175 6.505 21.979 -0.8567 0.0199 0.1013 +35485TIP3 H261848 11.229 6.645 21.961 0.3979 -0.5477 -0.6790 +35486TIP3 OH261849 3.383 6.178 20.248 -0.1179 0.0626 0.2381 +35486TIP3 H161850 3.306 6.234 20.245 -0.6534 -0.4858 2.2572 +35486TIP3 H261851 3.452 6.233 20.286 -0.6725 -0.5875 2.3238 +35487TIP3 OH261852 5.471 10.817 0.857 -0.1167 0.3400 0.2394 +35487TIP3 H161853 5.430 10.867 0.786 -0.6133 0.6555 0.7377 +35487TIP3 H261854 5.419 10.839 0.935 -0.3102 -0.9125 0.4870 +35488TIP3 OH261855 2.712 8.920 21.112 0.3995 -0.9566 0.2654 +35488TIP3 H161856 2.774 8.852 21.138 0.1794 -1.6100 -0.8737 +35488TIP3 H261857 2.711 8.917 21.017 0.0330 0.3368 0.2028 +35489TIP3 OH261858 3.145 6.863 2.034 -0.3865 0.4470 0.3793 +35489TIP3 H161859 3.117 6.855 2.125 -0.2974 2.1559 0.5835 +35489TIP3 H261860 3.111 6.784 1.992 -1.6407 0.2974 1.5889 +35490TIP3 OH261861 3.968 9.969 21.522 -0.1347 0.3611 -0.5500 +35490TIP3 H161862 4.062 9.947 21.525 0.1760 1.6126 -0.4236 +35490TIP3 H261863 3.924 9.885 21.532 0.9685 0.0061 2.0897 +35491TIP3 OH261864 2.086 9.726 0.182 -0.6059 -0.1334 -0.0244 +35491TIP3 H161865 2.060 9.800 0.127 0.1250 -2.1795 -3.3550 +35491TIP3 H261866 2.025 9.656 0.160 0.6796 -1.5147 0.5748 +35492TIP3 OH261867 9.000 8.632 2.438 -0.6593 -0.1233 0.2167 +35492TIP3 H161868 9.063 8.704 2.440 -0.2143 -0.5023 -0.0006 +35492TIP3 H261869 8.940 8.651 2.510 0.0483 -0.0571 0.8096 +35493TIP3 OH261870 11.013 6.809 21.698 -0.5427 0.1212 -0.3713 +35493TIP3 H161871 10.990 6.724 21.660 0.4193 -0.3514 0.0759 +35493TIP3 H261872 10.956 6.817 21.775 -1.0439 0.1514 -0.7434 +35494TIP3 OH261873 10.165 8.979 22.596 0.1802 0.1351 0.4160 +35494TIP3 H161874 10.077 9.015 22.609 0.0384 -0.1855 0.3398 +35494TIP3 H261875 10.168 8.901 22.651 0.0235 -0.4918 -0.4429 +35495TIP3 OH261876 6.896 9.829 22.058 0.2070 0.1419 0.0213 +35495TIP3 H161877 6.939 9.896 22.112 -0.2552 -0.5996 1.3658 +35495TIP3 H261878 6.869 9.875 21.979 1.0501 1.2367 0.3486 +35496TIP3 OH261879 1.475 10.618 19.390 -0.6692 -0.3062 0.0285 +35496TIP3 H161880 1.430 10.650 19.313 0.3115 1.8964 0.2769 +35496TIP3 H261881 1.406 10.580 19.444 -1.5824 -0.5956 -1.2948 +35497TIP3 OH261882 10.823 3.782 0.606 0.2087 -0.3115 -0.1067 +35497TIP3 H161883 10.918 3.787 0.614 -0.0059 2.3385 2.3644 +35497TIP3 H261884 10.795 3.726 0.678 -0.1939 1.1447 0.9189 +35498TIP3 OH261885 1.424 6.982 0.208 0.2828 -0.8698 0.1524 +35498TIP3 H161886 1.374 7.018 0.135 -0.4959 -2.5645 -0.2097 +35498TIP3 H261887 1.492 6.928 0.167 0.8033 -0.6129 0.6663 +35499TIP3 OH261888 4.553 2.234 3.075 -0.0137 -0.1208 0.6771 +35499TIP3 H161889 4.496 2.158 3.065 0.0518 -0.2394 1.2126 +35499TIP3 H261890 4.623 2.218 3.011 0.5011 -0.9846 1.4250 +35500TIP3 OH261891 4.902 4.860 3.017 -0.8470 -0.5231 0.2225 +35500TIP3 H161892 4.926 4.870 3.110 0.1772 0.2644 -0.1110 +35500TIP3 H261893 4.876 4.948 2.989 -0.3028 -0.5766 -0.4668 +35501TIP3 OH261894 3.166 9.930 1.076 0.5341 -0.2446 0.0075 +35501TIP3 H161895 3.153 9.945 0.983 0.3879 0.7207 0.1678 +35501TIP3 H261896 3.254 9.965 1.094 0.8117 -0.9735 0.1284 +35502TIP3 OH261897 8.615 1.858 20.829 0.2355 0.0492 0.3594 +35502TIP3 H161898 8.661 1.838 20.747 0.5666 0.3091 0.4801 +35502TIP3 H261899 8.522 1.856 20.805 0.3351 0.4287 -0.0929 +35503TIP3 OH261900 1.250 1.027 19.890 0.0387 -0.6017 0.0134 +35503TIP3 H161901 1.328 0.973 19.904 -0.0583 -0.6117 0.5235 +35503TIP3 H261902 1.213 1.039 19.977 0.2443 0.5682 -0.0461 +35504TIP3 OH261903 10.389 5.650 2.694 -0.3997 0.2144 -0.1170 +35504TIP3 H161904 10.317 5.602 2.735 -0.5218 -0.4587 -1.0968 +35504TIP3 H261905 10.362 5.661 2.603 1.4586 -1.6072 -0.9666 +35505TIP3 OH261906 2.860 5.826 0.073 0.0805 -0.1246 0.2147 +35505TIP3 H161907 2.823 5.806 -0.013 -1.9498 -1.2384 1.2735 +35505TIP3 H261908 2.799 5.787 0.135 1.4465 0.7118 2.1897 +35506TIP3 OH261909 5.166 4.959 3.649 -0.1022 -0.5442 -0.4899 +35506TIP3 H161910 5.258 4.978 3.665 -0.2203 -1.1198 1.1055 +35506TIP3 H261911 5.132 5.039 3.608 1.1682 -0.4847 -1.5003 +35507TIP3 OH261912 2.527 9.649 1.564 -0.5184 -0.0020 0.0682 +35507TIP3 H161913 2.611 9.687 1.540 -0.9430 0.9006 -0.0334 +35507TIP3 H261914 2.462 9.704 1.520 -1.1336 -1.4401 -0.9027 +35508TIP3 OH261915 11.010 11.263 21.817 0.6562 -0.0926 -0.1839 +35508TIP3 H161916 11.002 11.252 21.912 -0.5783 1.5268 -0.0499 +35508TIP3 H261917 10.974 11.183 21.780 1.1362 -0.7341 0.7100 +35509TIP3 OH261918 8.150 0.511 22.983 0.1886 0.0161 -0.1795 +35509TIP3 H161919 8.219 0.535 22.921 -0.1189 1.4100 -0.0338 +35509TIP3 H261920 8.133 0.418 22.967 1.0056 0.0474 -1.2966 +35510TIP3 OH261921 5.357 10.649 22.270 0.6002 0.1252 0.1880 +35510TIP3 H161922 5.365 10.638 22.175 -0.6031 -1.1159 0.2033 +35510TIP3 H261923 5.417 10.584 22.307 -1.5088 -1.9175 0.2440 +35511TIP3 OH261924 9.123 2.581 19.915 0.6843 0.1637 0.1159 +35511TIP3 H161925 9.199 2.597 19.970 0.5386 -0.5409 0.5404 +35511TIP3 H261926 9.068 2.521 19.967 -0.0012 0.4073 -0.3130 +35512TIP3 OH261927 1.384 0.609 0.296 -0.1598 0.3272 0.6355 +35512TIP3 H161928 1.396 0.681 0.234 -1.1464 2.1146 2.4152 +35512TIP3 H261929 1.468 0.563 0.297 0.4185 1.3116 -0.6991 +35513TIP3 OH261930 10.895 6.914 20.483 -0.0847 0.1381 -0.2813 +35513TIP3 H161931 10.859 6.906 20.571 0.4786 -0.7000 -0.1160 +35513TIP3 H261932 10.839 6.858 20.429 0.3576 -0.3846 -0.2055 +35514TIP3 OH261933 10.088 8.268 1.390 0.1405 0.2425 -0.1912 +35514TIP3 H161934 10.093 8.354 1.349 -1.7513 0.3351 -0.3155 +35514TIP3 H261935 10.125 8.281 1.477 -0.9240 1.4249 0.1197 +35515TIP3 OH261936 11.326 4.826 2.024 -0.1765 -0.0669 -0.1853 +35515TIP3 H161937 11.348 4.918 2.010 -0.6285 -0.2729 -2.5718 +35515TIP3 H261938 11.324 4.788 1.936 -1.4070 -2.0432 0.6376 +35516TIP3 OH261939 2.123 1.521 3.085 0.0778 0.4985 -1.2576 +35516TIP3 H161940 2.208 1.498 3.046 1.0117 2.4320 -0.5096 +35516TIP3 H261941 2.089 1.439 3.119 2.3061 -0.1361 -0.3871 +35517TIP3 OH261942 2.068 10.820 20.791 0.2860 -0.7524 0.4175 +35517TIP3 H161943 2.073 10.749 20.726 0.6180 0.1207 -0.5394 +35517TIP3 H261944 2.061 10.775 20.875 0.3316 -1.9228 -0.1840 +35518TIP3 OH261945 2.337 2.752 20.951 0.2632 0.2995 -0.0395 +35518TIP3 H161946 2.426 2.736 20.919 0.5994 0.3853 0.8145 +35518TIP3 H261947 2.291 2.670 20.936 0.8525 -0.1706 0.6697 +35519TIP3 OH261948 9.743 2.664 21.523 -0.1717 0.3038 -0.5499 +35519TIP3 H161949 9.703 2.583 21.555 0.7720 0.0788 0.1159 +35519TIP3 H261950 9.670 2.724 21.509 -0.8086 -0.3919 -0.2623 +35520TIP3 OH261951 8.508 1.812 23.331 -0.2976 0.8008 -0.4169 +35520TIP3 H161952 8.594 1.842 23.302 0.7425 0.2191 1.8763 +35520TIP3 H261953 8.509 1.717 23.316 -0.5933 0.8005 -0.4546 +35521TIP3 OH261954 11.218 4.616 22.889 -0.5593 0.8250 0.1168 +35521TIP3 H161955 11.186 4.580 22.806 -0.4600 0.9094 0.0416 +35521TIP3 H261956 11.302 4.572 22.903 -1.3629 -0.4677 1.0549 +35522TIP3 OH261957 2.245 5.859 21.032 -0.0125 -0.8264 -0.0402 +35522TIP3 H161958 2.248 5.939 21.085 -1.1250 -0.3220 -0.6856 +35522TIP3 H261959 2.187 5.801 21.080 -0.6170 -0.5590 -0.4262 +35523TIP3 OH261960 4.372 3.298 13.192 0.0598 -0.6899 0.0441 +35523TIP3 H161961 4.425 3.337 13.262 -0.8820 -0.2981 0.5519 +35523TIP3 H261962 4.313 3.239 13.237 -0.4427 -0.5631 -0.4397 +35524TIP3 OH261963 10.585 6.844 22.461 -0.0874 -0.4870 0.4390 +35524TIP3 H161964 10.661 6.900 22.448 0.8476 -2.0591 -1.3310 +35524TIP3 H261965 10.535 6.852 22.379 -0.1645 -1.8745 0.3311 +35525TIP3 OH261966 6.446 0.191 3.901 0.0898 0.3354 0.2611 +35525TIP3 H161967 6.511 0.258 3.922 0.5012 -0.6043 2.2503 +35525TIP3 H261968 6.386 0.193 3.975 -1.2309 0.0785 -0.7816 +35526TIP3 OH261969 7.812 5.806 1.199 0.1964 -0.1659 -0.4713 +35526TIP3 H161970 7.858 5.724 1.218 0.5037 0.0949 -0.0832 +35526TIP3 H261971 7.772 5.831 1.282 0.2465 0.1705 -0.5467 +35527TIP3 OH261972 4.255 1.521 20.521 0.3856 -0.2656 -0.4801 +35527TIP3 H161973 4.339 1.549 20.486 0.1706 -0.0997 -0.8719 +35527TIP3 H261974 4.193 1.535 20.449 0.0557 -0.5617 -0.2596 +35528TIP3 OH261975 11.027 0.658 20.551 -0.0089 0.1647 -0.5619 +35528TIP3 H161976 10.982 0.733 20.512 -0.0439 0.4397 0.0058 +35528TIP3 H261977 10.981 0.582 20.514 -0.2123 0.4245 -0.8519 +35529TIP3 OH261978 1.023 3.185 18.815 -0.3738 -0.1786 -0.1182 +35529TIP3 H161979 1.029 3.247 18.742 1.1620 0.8903 0.8486 +35529TIP3 H261980 1.107 3.139 18.813 -0.2530 -0.0257 1.0613 +35530TIP3 OH261981 7.407 8.165 0.563 0.0674 0.1008 0.2252 +35530TIP3 H161982 7.465 8.137 0.492 0.8990 -0.8191 1.2193 +35530TIP3 H261983 7.322 8.176 0.522 0.8391 1.0379 -1.1920 +35531TIP3 OH261984 10.920 6.248 21.643 0.4946 -0.3908 -0.0580 +35531TIP3 H161985 10.888 6.225 21.730 -0.4627 1.8890 0.2635 +35531TIP3 H261986 10.841 6.250 21.588 0.5101 1.7142 -0.0953 +35532TIP3 OH261987 5.424 11.406 3.354 0.1917 0.1231 0.5963 +35532TIP3 H161988 5.363 11.399 3.280 -0.0204 -0.7491 0.8470 +35532TIP3 H261989 5.398 11.488 3.397 0.5400 0.8190 -0.4784 +35533TIP3 OH261990 5.681 0.906 21.187 0.2609 0.9327 -0.0869 +35533TIP3 H161991 5.720 0.821 21.209 0.2594 0.4260 -1.9290 +35533TIP3 H261992 5.755 0.967 21.190 0.6635 0.4878 -0.7810 +35534TIP3 OH261993 10.656 3.208 0.498 -0.6233 0.0348 -0.0010 +35534TIP3 H161994 10.711 3.242 0.569 -0.3449 0.7438 -0.5484 +35534TIP3 H261995 10.714 3.153 0.446 -0.7175 -0.1376 0.0772 +35535TIP3 OH261996 7.788 7.665 22.595 0.5458 -0.0602 0.0838 +35535TIP3 H161997 7.871 7.621 22.609 -0.2312 -1.4386 0.6083 +35535TIP3 H261998 7.728 7.595 22.569 -0.7314 0.6923 0.8832 +35536TIP3 OH261999 4.875 0.276 20.916 0.3264 0.2176 0.5659 +35536TIP3 H162000 4.902 0.237 20.832 0.5892 1.7998 -0.1301 +35536TIP3 H262001 4.781 0.289 20.907 0.6005 2.0941 -0.3134 +35537TIP3 OH262002 6.224 5.322 23.457 -0.1961 -0.0942 -0.2279 +35537TIP3 H162003 6.210 5.228 23.443 -1.4893 0.0400 0.0017 +35537TIP3 H262004 6.309 5.328 23.500 0.1478 -1.1205 -0.7391 +35538TIP3 OH262005 9.538 8.665 20.690 0.0774 -0.0219 0.6017 +35538TIP3 H162006 9.623 8.621 20.693 0.6964 1.0552 -0.1213 +35538TIP3 H262007 9.527 8.702 20.777 1.2323 1.3598 0.2068 +35539TIP3 OH262008 9.528 7.944 22.836 0.3007 -0.1626 0.4589 +35539TIP3 H162009 9.600 7.905 22.886 1.2170 1.9775 0.9113 +35539TIP3 H262010 9.563 7.957 22.748 -0.1843 -0.8048 0.1581 +35540TIP3 OH262011 4.487 7.372 1.194 -0.0436 -0.3080 -0.5062 +35540TIP3 H162012 4.412 7.410 1.240 -0.6132 -0.2933 -1.4386 +35540TIP3 H262013 4.457 7.287 1.164 0.1308 -0.0729 -1.3658 +35541TIP3 OH262014 1.934 2.106 0.669 0.0632 0.5486 0.4838 +35541TIP3 H162015 1.898 2.099 0.581 0.3143 -1.1559 0.4749 +35541TIP3 H262016 1.864 2.146 0.721 -0.5353 0.4743 -0.2484 +35542TIP3 OH262017 5.255 5.900 21.490 0.1131 0.0780 0.3549 +35542TIP3 H162018 5.259 5.994 21.474 -1.1083 0.0105 -0.4253 +35542TIP3 H262019 5.312 5.887 21.566 -1.0613 1.6967 1.5852 +35543TIP3 OH262020 8.851 7.225 1.473 -0.0681 -0.2991 0.4574 +35543TIP3 H162021 8.761 7.252 1.454 0.7936 2.9514 0.3567 +35543TIP3 H262022 8.895 7.226 1.388 0.6601 0.8383 0.8291 +35544TIP3 OH262023 1.104 9.083 22.959 -0.3337 -0.2543 -0.2384 +35544TIP3 H162024 1.050 9.154 22.923 -0.6338 -0.8349 -0.9482 +35544TIP3 H262025 1.185 9.087 22.909 0.6534 1.1150 1.3418 +35545TIP3 OH262026 4.485 5.867 1.231 0.4927 0.0714 -0.1349 +35545TIP3 H162027 4.420 5.810 1.190 -1.1962 0.5759 1.6785 +35545TIP3 H262028 4.533 5.905 1.157 -0.3846 -1.3220 -1.4967 +35546TIP3 OH262029 7.899 11.725 1.689 0.0041 -0.2384 -0.0936 +35546TIP3 H162030 7.986 11.703 1.722 -0.2548 -0.9934 0.1038 +35546TIP3 H262031 7.850 11.642 1.691 -1.7417 0.7254 2.8403 +35547TIP3 OH262032 7.896 4.639 21.163 -0.0836 -0.0448 0.2006 +35547TIP3 H162033 7.945 4.558 21.151 -0.3248 -0.1118 -0.3263 +35547TIP3 H262034 7.959 4.708 21.139 0.0003 -0.0937 0.2802 +35548TIP3 OH262035 10.350 8.191 23.420 -0.1518 -0.6262 0.3232 +35548TIP3 H162036 10.400 8.266 23.389 1.3883 -1.1476 1.4493 +35548TIP3 H262037 10.302 8.161 23.343 -0.7890 1.4545 -0.1655 +35549TIP3 OH262038 7.279 10.944 0.233 0.2318 0.2328 0.2723 +35549TIP3 H162039 7.266 10.950 0.139 1.4216 0.7898 0.1126 +35549TIP3 H262040 7.262 11.033 0.265 -0.1538 0.0494 0.5762 +35550TIP3 OH262041 6.227 2.458 21.112 -0.2737 0.2304 -0.2613 +35550TIP3 H162042 6.164 2.387 21.103 -0.7184 0.6553 -0.5603 +35550TIP3 H262043 6.254 2.478 21.022 1.0768 -0.6340 -0.0790 +35551TIP3 OH262044 1.163 4.002 20.489 -0.3946 -0.0451 -0.8196 +35551TIP3 H162045 1.194 3.964 20.571 -1.2984 -1.1812 -0.9674 +35551TIP3 H262046 1.199 3.945 20.421 -1.0540 -0.1440 -1.0979 +35552TIP3 OH262047 2.832 4.528 23.148 -0.5595 -0.0063 -0.0239 +35552TIP3 H162048 2.810 4.536 23.055 -0.9272 -1.1023 -0.0426 +35552TIP3 H262049 2.887 4.450 23.153 -1.9979 -1.0065 0.9062 +35553TIP3 OH262050 10.832 1.390 22.247 -0.3155 -0.6564 0.3317 +35553TIP3 H162051 10.849 1.315 22.192 1.6286 -0.7064 0.9355 +35553TIP3 H262052 10.898 1.454 22.223 -0.9994 0.2900 0.8683 +35554TIP3 OH262053 8.098 4.587 2.066 -0.1126 -0.3504 -0.5987 +35554TIP3 H162054 8.054 4.522 2.012 -1.4477 1.3790 -1.6934 +35554TIP3 H262055 8.094 4.552 2.155 -2.9646 -0.6835 -0.7834 +35555TIP3 OH262056 2.668 6.054 20.011 -0.1375 -0.3746 0.5134 +35555TIP3 H162057 2.667 6.126 20.074 1.5417 2.8188 -2.7090 +35555TIP3 H262058 2.587 6.064 19.961 -1.4102 -2.8049 1.9236 +35556TIP3 OH262059 2.268 2.005 2.048 -0.5333 0.2045 0.0292 +35556TIP3 H162060 2.271 2.099 2.060 4.1859 0.6037 -1.9115 +35556TIP3 H262061 2.219 1.992 1.966 -0.0615 1.1726 -0.4211 +35557TIP3 OH262062 4.080 7.874 0.581 -0.3585 -0.4756 0.1037 +35557TIP3 H162063 4.006 7.852 0.638 -0.7402 -0.2778 -0.3072 +35557TIP3 H262064 4.112 7.789 0.550 -0.2255 -0.5770 0.5120 +35558TIP3 OH262065 8.614 3.090 0.751 0.0940 0.1794 0.1773 +35558TIP3 H162066 8.610 3.005 0.708 0.7138 0.8281 -1.2484 +35558TIP3 H262067 8.549 3.143 0.705 0.0535 0.6269 0.7355 +35559TIP3 OH262068 8.638 3.314 22.607 -0.4124 0.4301 -0.4630 +35559TIP3 H162069 8.671 3.272 22.528 -0.4858 2.4222 -1.6182 +35559TIP3 H262070 8.677 3.401 22.607 -1.3394 0.9016 1.0790 +35560TIP3 OH262071 3.268 8.349 0.530 0.2655 0.0602 -0.0816 +35560TIP3 H162072 3.250 8.416 0.596 -0.5805 0.4963 -0.7337 +35560TIP3 H262073 3.363 8.348 0.523 0.3394 0.4579 0.6761 +35561TIP3 OH262074 3.530 6.807 20.862 0.8364 0.0453 0.6620 +35561TIP3 H162075 3.558 6.732 20.809 -0.0538 1.2163 -1.6206 +35561TIP3 H262076 3.493 6.768 20.941 -0.1602 -1.9737 -0.7222 +35562TIP3 OH262077 8.360 8.788 3.364 -0.5957 -0.4070 -0.0281 +35562TIP3 H162078 8.319 8.713 3.324 0.1209 -1.2456 0.7534 +35562TIP3 H262079 8.450 8.759 3.383 -0.0910 0.8638 -0.3280 +35563TIP3 OH262080 4.581 3.061 2.601 0.2786 -0.0089 0.1308 +35563TIP3 H162081 4.590 2.988 2.540 0.1534 1.2175 -1.4179 +35563TIP3 H262082 4.489 3.062 2.625 -0.1265 0.7862 -1.3719 +35564TIP3 OH262083 2.292 1.478 2.639 -0.2688 0.3416 -0.0758 +35564TIP3 H162084 2.315 1.418 2.569 -0.8482 0.7642 -0.6393 +35564TIP3 H262085 2.205 1.449 2.667 -0.7651 1.2035 -0.6830 +35565TIP3 OH262086 4.186 5.691 4.344 0.1471 0.1711 0.6394 +35565TIP3 H162087 4.281 5.691 4.337 0.2284 -2.7406 0.4678 +35565TIP3 H262088 4.168 5.724 4.432 1.1861 2.0898 0.1755 +35566TIP3 OH262089 0.971 6.651 2.221 0.3886 -0.3269 0.2431 +35566TIP3 H162090 0.917 6.591 2.170 -1.0848 0.4357 0.8527 +35566TIP3 H262091 0.913 6.683 2.290 1.2829 1.4320 0.2175 +35567TIP3 OH262092 8.839 3.974 2.984 0.7070 -0.0526 -0.0610 +35567TIP3 H162093 8.759 3.993 3.033 0.6787 -1.3494 0.4369 +35567TIP3 H262094 8.821 3.890 2.941 1.5361 -0.0011 -0.5322 +35568TIP3 OH262095 4.800 3.523 22.052 0.3096 0.7089 -0.6375 +35568TIP3 H162096 4.848 3.464 22.110 -0.9159 -0.0671 -0.3644 +35568TIP3 H262097 4.820 3.611 22.085 -0.6834 0.2742 1.2865 +35569TIP3 OH262098 6.142 10.023 0.754 0.4473 -0.0945 0.7273 +35569TIP3 H162099 6.149 9.943 0.702 -0.6529 0.2193 0.0888 +35569TIP3 H262100 6.230 10.062 0.749 0.5950 -0.5204 -0.1488 +35570TIP3 OH262101 8.050 11.244 21.256 -0.1305 0.0926 -0.3460 +35570TIP3 H162102 7.971 11.222 21.304 0.7692 -1.1202 0.6528 +35570TIP3 H262103 8.110 11.172 21.274 1.1735 0.9271 -1.1589 +35571TIP3 OH262104 4.632 7.034 22.269 -0.2021 -0.1139 -0.4374 +35571TIP3 H162105 4.704 7.025 22.332 -0.6789 0.1158 0.1619 +35571TIP3 H262106 4.649 7.116 22.225 1.5034 -1.4401 -2.4345 +35572TIP3 OH262107 3.223 3.566 22.703 -0.1345 0.1072 -0.0814 +35572TIP3 H162108 3.143 3.609 22.672 0.2264 -0.3632 -1.7865 +35572TIP3 H262109 3.218 3.477 22.668 0.2782 -0.4955 1.3445 +35573TIP3 OH262110 1.787 9.976 2.080 0.2008 -0.0495 0.5000 +35573TIP3 H162111 1.790 10.067 2.050 -0.9919 0.1785 0.9797 +35573TIP3 H262112 1.742 9.981 2.165 0.3670 -1.0530 0.6532 +35574TIP3 OH262113 6.576 5.115 21.423 -0.3498 0.2762 -0.0343 +35574TIP3 H162114 6.532 5.071 21.350 -0.9353 1.1071 -0.1950 +35574TIP3 H262115 6.602 5.044 21.482 0.1168 -0.4007 -1.0352 +35575TIP3 OH262116 5.954 9.385 1.302 0.1513 -0.1739 0.3679 +35575TIP3 H162117 6.030 9.384 1.361 -0.0450 -1.7309 0.6574 +35575TIP3 H262118 5.936 9.292 1.286 -0.6503 0.2103 -1.0639 +35576TIP3 OH262119 1.054 4.111 21.507 0.4725 -0.1289 0.5849 +35576TIP3 H162120 1.043 4.177 21.438 -1.4306 -0.3637 0.6226 +35576TIP3 H262121 1.025 4.029 21.466 -0.4390 -0.3137 1.5663 +35577TIP3 OH262122 11.574 9.263 3.640 -0.0004 -0.5968 -0.2696 +35577TIP3 H162123 11.543 9.173 3.648 -0.2719 -0.4214 0.7476 +35577TIP3 H262124 11.521 9.313 3.702 -0.3894 0.4096 -1.3644 +35578TIP3 OH262125 4.814 1.260 2.605 0.0197 0.5572 0.1761 +35578TIP3 H162126 4.724 1.261 2.572 -1.0111 0.7337 2.7311 +35578TIP3 H262127 4.831 1.169 2.626 1.1097 0.2499 -1.7670 +35579TIP3 OH262128 0.589 7.679 22.380 -0.2192 0.5620 -0.3017 +35579TIP3 H162129 0.496 7.682 22.402 -0.4213 2.1758 -1.2101 +35579TIP3 H262130 0.632 7.724 22.453 -0.0273 -0.8912 0.5198 +35580TIP3 OH262131 8.200 1.002 1.439 0.0351 -0.0110 1.1496 +35580TIP3 H162132 8.116 1.048 1.427 0.2376 0.2499 0.6722 +35580TIP3 H262133 8.217 0.963 1.353 0.2679 -0.2904 1.3250 +35581TIP3 OH262134 6.080 8.522 3.226 0.3181 -0.3563 0.0001 +35581TIP3 H162135 5.995 8.484 3.201 0.4919 -1.0131 0.3816 +35581TIP3 H262136 6.059 8.584 3.296 -0.3176 2.2958 -2.3582 +35582TIP3 OH262137 8.969 3.007 22.460 -0.3781 0.6665 0.8685 +35582TIP3 H162138 8.964 2.914 22.439 -0.2325 0.5637 1.2643 +35582TIP3 H262139 8.984 3.009 22.555 -1.1478 1.1104 0.9900 +35583TIP3 OH262140 2.939 2.575 19.680 0.1406 -0.0805 -0.2540 +35583TIP3 H162141 2.982 2.652 19.717 0.5999 -1.3701 2.0531 +35583TIP3 H262142 2.855 2.571 19.726 0.1088 -0.9244 -0.3826 +35584TIP3 OH262143 2.066 5.665 1.276 -0.1637 -0.1694 -0.2305 +35584TIP3 H162144 2.158 5.669 1.303 0.1330 -1.3137 -0.9872 +35584TIP3 H262145 2.022 5.620 1.349 0.1714 -0.9779 -0.5088 +35585TIP3 OH262146 9.024 5.157 21.493 0.2899 -0.0799 0.1877 +35585TIP3 H162147 9.028 5.122 21.582 -0.3823 -1.7702 -0.3806 +35585TIP3 H262148 9.079 5.234 21.494 -0.1879 0.2908 2.2214 +35586TIP3 OH262149 8.467 1.034 23.079 0.0185 -0.2983 0.1643 +35586TIP3 H162150 8.378 1.004 23.062 0.0060 -0.6139 0.7627 +35586TIP3 H262151 8.484 1.011 23.170 0.4828 0.3423 0.2522 +35587TIP3 OH262152 10.353 8.682 2.564 0.2373 0.4578 0.3751 +35587TIP3 H162153 10.417 8.610 2.557 -1.1919 -0.9875 1.3722 +35587TIP3 H262154 10.297 8.671 2.488 -0.3021 0.1771 0.8087 +35588TIP3 OH262155 1.863 8.267 23.410 0.1186 0.0493 -0.3308 +35588TIP3 H162156 1.863 8.172 23.406 -0.9080 0.0518 -0.7980 +35588TIP3 H262157 1.825 8.288 23.495 -1.3070 0.0207 -0.9248 +35589TIP3 OH262158 11.106 7.559 1.164 -0.3987 -0.2183 0.1363 +35589TIP3 H162159 11.092 7.653 1.150 1.3613 0.2382 1.0636 +35589TIP3 H262160 11.024 7.528 1.203 -0.8064 1.0547 0.3362 +35590TIP3 OH262161 9.592 9.228 2.599 0.2650 -0.1939 -0.5248 +35590TIP3 H162162 9.543 9.173 2.537 -0.6290 -1.0511 0.8819 +35590TIP3 H262163 9.599 9.313 2.555 -2.3353 -0.0810 -0.8878 +35591TIP3 OH262164 2.265 4.932 21.547 0.2820 -0.0143 -0.5533 +35591TIP3 H162165 2.282 5.025 21.562 -1.5105 0.2398 0.0831 +35591TIP3 H262166 2.352 4.892 21.548 1.1309 1.6929 -1.2564 +35592TIP3 OH262167 7.152 1.673 1.655 -0.0160 -0.1188 0.3461 +35592TIP3 H162168 7.225 1.735 1.654 0.5782 -0.8046 0.4244 +35592TIP3 H262169 7.084 1.715 1.601 -0.6327 1.7407 2.4205 +35593TIP3 OH262170 7.022 10.393 2.939 -0.1847 0.3255 0.1811 +35593TIP3 H162171 7.061 10.391 2.852 -0.6288 0.2165 -0.0200 +35593TIP3 H262172 6.934 10.427 2.925 -0.5947 -0.5859 0.4451 +35594TIP3 OH262173 7.926 2.230 2.777 -0.1345 0.2498 -0.5653 +35594TIP3 H162174 7.962 2.143 2.796 0.2844 0.5685 0.1401 +35594TIP3 H262175 7.835 2.225 2.805 0.4838 0.7234 1.6512 +35595TIP3 OH262176 2.336 1.110 19.648 -0.0892 -0.1412 -0.1901 +35595TIP3 H162177 2.308 1.069 19.730 1.0728 -0.7472 -0.0720 +35595TIP3 H262178 2.429 1.088 19.641 0.1615 1.0739 -0.9797 +35596TIP3 OH262179 6.288 6.561 19.344 0.0058 0.4110 0.2612 +35596TIP3 H162180 6.228 6.625 19.306 -1.4271 -1.2752 -0.4427 +35596TIP3 H262181 6.236 6.514 19.408 0.1289 -1.9310 -1.2316 +35597TIP3 OH262182 7.755 6.206 2.033 -0.1190 -0.1011 -0.3204 +35597TIP3 H162183 7.669 6.165 2.033 -0.3783 0.3143 1.9734 +35597TIP3 H262184 7.771 6.229 2.125 1.2071 2.4281 -1.0896 +35598TIP3 OH262185 9.063 1.224 20.225 0.1104 0.0552 -0.2834 +35598TIP3 H162186 9.012 1.149 20.195 0.4082 -0.1692 -0.2299 +35598TIP3 H262187 9.088 1.270 20.145 -0.2488 0.2163 -0.3080 +35599TIP3 OH262188 5.798 4.080 21.839 0.0977 -0.1479 0.5098 +35599TIP3 H162189 5.807 4.029 21.759 -0.8600 0.7565 -0.2015 +35599TIP3 H262190 5.865 4.148 21.832 -0.0179 -0.0402 0.4610 +35600TIP3 OH262191 11.210 1.331 23.465 -0.0278 -0.0577 -0.1168 +35600TIP3 H162192 11.179 1.243 23.488 0.9885 -0.1499 0.9640 +35600TIP3 H262193 11.144 1.390 23.502 -0.1887 -0.3260 0.0235 +35601TIP3 OH262194 9.644 4.666 2.954 -0.5618 -0.2115 0.2799 +35601TIP3 H162195 9.626 4.599 2.888 0.4677 0.6583 -0.9419 +35601TIP3 H262196 9.715 4.718 2.916 -1.4150 1.6503 1.1234 +35602TIP3 OH262197 1.101 6.491 20.193 -0.5708 -0.7660 0.4035 +35602TIP3 H162198 1.186 6.459 20.222 -0.6205 -3.1080 -1.6512 +35602TIP3 H262199 1.038 6.426 20.226 -1.1795 -0.6391 -0.4593 +35603TIP3 OH262200 9.425 7.529 20.220 -0.2537 -0.5058 -0.7095 +35603TIP3 H162201 9.411 7.609 20.169 0.1729 -1.0278 -1.6689 +35603TIP3 H262202 9.480 7.556 20.294 1.0002 -0.1543 -1.7433 +35604TIP3 OH262203 4.018 2.832 0.180 0.0019 0.2526 0.2142 +35604TIP3 H162204 3.988 2.832 0.089 0.9398 -0.9006 -0.1307 +35604TIP3 H262205 4.039 2.923 0.199 -0.4559 0.5487 -0.6426 +35605TIP3 OH262206 0.863 6.176 1.297 0.0465 0.5630 0.1885 +35605TIP3 H162207 0.938 6.123 1.327 -0.9674 0.1142 2.0554 +35605TIP3 H262208 0.807 6.113 1.251 0.1357 0.6047 0.0209 +35606TIP3 OH262209 6.000 1.455 22.428 -0.3741 -0.2702 0.0650 +35606TIP3 H162210 6.038 1.493 22.507 0.2979 -1.9403 0.6053 +35606TIP3 H262211 6.027 1.513 22.357 0.3743 0.3822 0.8685 +35607TIP3 OH262212 1.330 9.507 22.793 0.2341 -0.2986 0.0601 +35607TIP3 H162213 1.324 9.586 22.846 -0.2083 -1.0105 1.0856 +35607TIP3 H262214 1.340 9.540 22.703 0.1749 0.9170 0.4779 +35608TIP3 OH262215 6.926 8.967 0.544 0.1685 0.2776 0.4692 +35608TIP3 H162216 6.868 9.042 0.534 0.5631 0.6549 0.9912 +35608TIP3 H262217 7.010 8.997 0.509 0.0711 -0.2502 -0.2380 +35609TIP3 OH262218 8.772 6.850 22.547 -0.0395 -0.3704 0.0767 +35609TIP3 H162219 8.811 6.764 22.537 2.9259 1.0253 -1.9576 +35609TIP3 H262220 8.790 6.875 22.638 -1.3696 -1.9893 0.8302 +35610TIP3 OH262221 10.803 6.106 19.512 -0.4650 -0.3499 0.3850 +35610TIP3 H162222 10.737 6.159 19.556 -2.4787 -3.1281 1.0340 +35610TIP3 H262223 10.784 6.116 19.418 -0.1996 0.7561 0.4416 +35611TIP3 OH262224 3.373 2.678 18.488 -0.0904 -0.1393 0.7546 +35611TIP3 H162225 3.389 2.764 18.449 2.9507 -0.5661 0.8326 +35611TIP3 H262226 3.360 2.696 18.581 0.2842 0.2712 0.7312 +35612TIP3 OH262227 5.735 11.501 22.567 -0.1238 -0.5367 -0.0765 +35612TIP3 H162228 5.653 11.509 22.518 -0.0638 0.0255 -0.0896 +35612TIP3 H262229 5.709 11.470 22.653 -0.1079 -3.0795 -0.8779 +35613TIP3 OH262230 3.789 1.050 23.324 -0.2934 0.3442 0.4936 +35613TIP3 H162231 3.878 1.038 23.292 -1.3241 0.1855 -2.6087 +35613TIP3 H262232 3.781 0.986 23.395 1.4548 -1.0504 -0.4784 +35614TIP3 OH262233 3.520 4.288 21.542 0.2740 -0.4220 -0.3310 +35614TIP3 H162234 3.428 4.290 21.567 0.8554 0.9148 1.9429 +35614TIP3 H262235 3.563 4.240 21.613 1.7293 1.7792 0.3711 +35615TIP3 OH262236 8.358 1.872 1.995 -0.7794 -0.1066 0.3196 +35615TIP3 H162237 8.354 1.967 1.999 0.8828 0.1130 -1.6448 +35615TIP3 H262238 8.313 1.849 1.914 -1.3886 -1.0356 0.8969 +35616TIP3 OH262239 5.622 1.888 0.626 -0.4490 0.1677 -0.0435 +35616TIP3 H162240 5.630 1.953 0.556 0.8480 -1.8270 -1.8632 +35616TIP3 H262241 5.594 1.939 0.702 0.2969 2.8207 -1.4013 +35617TIP3 OH262242 0.109 4.014 20.299 0.0664 -0.1794 0.5491 +35617TIP3 H162243 0.025 4.045 20.264 -0.1948 0.4675 1.6858 +35617TIP3 H262244 0.174 4.050 20.239 -0.3939 0.3870 0.3706 +35618TIP3 OH262245 0.751 1.094 3.623 -0.0770 -0.1077 -0.8874 +35618TIP3 H162246 0.815 1.076 3.554 0.5209 -2.1289 0.1158 +35618TIP3 H262247 0.770 1.029 3.691 -0.5332 1.8615 1.2811 +35619TIP3 OH262248 5.944 7.648 1.648 -0.7838 -0.3707 0.0664 +35619TIP3 H162249 5.916 7.604 1.729 -0.7716 1.9438 1.3966 +35619TIP3 H262250 5.869 7.702 1.622 -0.7408 -0.9781 -1.4423 +35620TIP3 OH262251 4.913 8.639 0.855 -0.3062 -0.0880 -0.2825 +35620TIP3 H162252 4.851 8.641 0.782 0.8539 -1.4954 -1.3398 +35620TIP3 H262253 4.858 8.647 0.933 -1.5818 1.3448 -1.2608 +35621TIP3 OH262254 4.616 9.405 0.660 0.4652 -0.2216 -0.2061 +35621TIP3 H162255 4.652 9.364 0.582 -0.3452 -1.6977 0.1531 +35621TIP3 H262256 4.521 9.405 0.645 0.4361 1.3909 -0.1115 +35622TIP3 OH262257 10.453 2.438 1.163 0.9359 -0.1773 0.0314 +35622TIP3 H162258 10.398 2.415 1.238 -1.3986 0.6585 -1.2953 +35622TIP3 H262259 10.535 2.468 1.201 0.2503 -0.8786 2.1827 +35623TIP3 OH262260 4.931 6.724 20.582 0.0049 0.7518 -0.3939 +35623TIP3 H162261 5.010 6.702 20.533 -0.7357 -1.8101 -0.6222 +35623TIP3 H262262 4.955 6.800 20.634 1.9663 1.2933 -1.9726 +35624TIP3 OH262263 9.208 3.987 2.075 0.4548 0.0346 -0.4602 +35624TIP3 H162264 9.127 3.950 2.112 0.3590 -0.1496 -0.8487 +35624TIP3 H262265 9.278 3.936 2.116 0.3052 -1.0457 -1.4638 +35625TIP3 OH262266 8.668 7.356 2.058 -0.2244 -0.4915 -0.1243 +35625TIP3 H162267 8.663 7.436 2.004 0.9944 0.7434 1.4782 +35625TIP3 H262268 8.586 7.355 2.107 -0.2751 -0.2543 -0.2034 +35626TIP3 OH262269 8.333 7.448 3.710 0.3839 0.1310 0.3210 +35626TIP3 H162270 8.365 7.449 3.619 2.1924 -0.4373 0.8993 +35626TIP3 H262271 8.391 7.386 3.755 -1.4948 -0.8183 1.5347 +35627TIP3 OH262272 8.937 5.938 0.310 0.2740 0.1479 0.0739 +35627TIP3 H162273 8.901 6.010 0.259 0.0651 0.1245 0.1880 +35627TIP3 H262274 9.030 5.936 0.286 -0.0739 -0.7192 -1.3275 +35628TIP3 OH262275 7.111 5.163 4.006 -0.0089 -0.0044 0.0186 +35628TIP3 H162276 7.126 5.130 3.918 -0.9352 -0.1694 -0.0909 +35628TIP3 H262277 7.108 5.084 4.061 -0.3879 0.0236 0.0422 +35629TIP3 OH262278 6.727 1.609 21.609 -0.0308 -0.7672 -0.6269 +35629TIP3 H162279 6.709 1.526 21.566 -3.0533 0.0269 -1.1169 +35629TIP3 H262280 6.759 1.666 21.539 2.1517 -1.4376 -0.2699 +35630TIP3 OH262281 9.243 1.301 22.739 -0.8255 -0.5714 -0.0721 +35630TIP3 H162282 9.230 1.278 22.647 0.1067 1.9358 -0.8992 +35630TIP3 H262283 9.163 1.349 22.764 0.1762 1.4272 -0.5472 +35631TIP3 OH262284 4.193 9.547 2.795 -0.0869 0.2751 0.1188 +35631TIP3 H162285 4.150 9.524 2.878 1.1553 2.2230 1.3954 +35631TIP3 H262286 4.275 9.587 2.822 -0.4536 2.6512 -2.0056 +35632TIP3 OH262287 0.488 0.890 20.338 0.2273 0.2001 1.3939 +35632TIP3 H162288 0.434 0.947 20.393 -1.2797 -1.9321 2.2607 +35632TIP3 H262289 0.482 0.927 20.250 0.1390 1.9075 2.0910 +35633TIP3 OH262290 8.172 0.387 20.914 0.0635 0.0981 -0.0856 +35633TIP3 H162291 8.182 0.301 20.953 1.3543 0.0523 -0.4867 +35633TIP3 H262292 8.194 0.448 20.985 -0.9729 0.1179 0.2359 +35634TIP3 OH262293 9.543 5.299 2.849 -0.3709 0.2275 -0.4712 +35634TIP3 H162294 9.552 5.393 2.866 0.3715 -0.0092 0.5530 +35634TIP3 H262295 9.512 5.293 2.759 -1.8148 1.5006 -0.1083 +35635TIP3 OH262296 4.110 4.116 23.494 -0.0165 0.2094 0.0420 +35635TIP3 H162297 4.067 4.032 23.480 -0.4434 0.6504 -1.6376 +35635TIP3 H262298 4.042 4.181 23.476 0.7638 0.9076 -0.5244 +35636TIP3 OH262299 9.439 2.683 21.235 -0.0987 -0.0455 0.0347 +35636TIP3 H162300 9.475 2.768 21.210 -1.4910 -0.1031 -2.5202 +35636TIP3 H262301 9.510 2.621 21.217 0.4980 0.4349 0.6943 +35637TIP3 OH262302 4.464 3.085 0.810 -0.4684 0.4475 0.6059 +35637TIP3 H162303 4.502 3.123 0.890 0.9650 1.1853 -0.3915 +35637TIP3 H262304 4.512 3.003 0.798 1.5265 1.7558 -1.0939 +35638TIP3 OH262305 0.191 0.170 0.729 -0.1441 -0.0816 -0.0134 +35638TIP3 H162306 0.155 0.198 0.645 0.4920 0.4046 -0.1318 +35638TIP3 H262307 0.281 0.144 0.709 -0.3740 -1.1545 0.2989 +35639TIP3 OH262308 9.630 1.999 19.981 -0.8415 0.6248 0.2942 +35639TIP3 H162309 9.669 1.940 20.046 1.2406 1.5946 0.0136 +35639TIP3 H262310 9.642 1.954 19.898 -3.3599 -0.5407 0.4739 +35640TIP3 OH262311 2.456 4.218 2.382 0.1460 -0.2314 -1.2279 +35640TIP3 H162312 2.548 4.225 2.408 -0.1357 2.2377 -0.6698 +35640TIP3 H262313 2.459 4.181 2.294 1.7845 1.0932 -1.7845 +35641TIP3 OH262314 9.044 0.532 0.310 -0.0205 -0.1841 -0.6108 +35641TIP3 H162315 8.958 0.571 0.294 -0.7835 -1.7124 -0.4663 +35641TIP3 H262316 9.062 0.549 0.402 0.1919 0.7785 -0.8188 +35642TIP3 OH262317 2.374 2.114 0.440 -0.2406 0.6308 0.0330 +35642TIP3 H162318 2.344 2.087 0.526 -2.9281 -1.7520 -1.4505 +35642TIP3 H262319 2.435 2.046 0.413 2.4086 2.5542 0.8226 +35643TIP3 OH262320 11.654 10.347 20.570 0.2208 -0.6029 -0.3799 +35643TIP3 H162321 11.728 10.408 20.571 -0.1951 -0.0830 -0.3676 +35643TIP3 H262322 11.606 10.370 20.491 -1.3341 0.8289 0.8967 +35644TIP3 OH262323 6.944 4.236 5.403 -0.0759 0.4753 1.2235 +35644TIP3 H162324 6.849 4.238 5.392 0.2098 1.3139 -2.0406 +35644TIP3 H262325 6.965 4.319 5.446 -0.6399 1.5092 -0.4268 +35645TIP3 OH262326 6.574 6.914 2.767 0.7410 0.0273 -0.0371 +35645TIP3 H162327 6.654 6.950 2.805 3.1574 -4.2507 -0.4413 +35645TIP3 H262328 6.591 6.911 2.673 -0.5192 0.3534 -0.2937 +35646TIP3 OH262329 0.613 10.378 0.214 -0.2307 -0.3028 -0.5440 +35646TIP3 H162330 0.670 10.452 0.192 0.3438 -0.6772 -0.3303 +35646TIP3 H262331 0.596 10.335 0.130 1.5768 -1.4554 -0.3627 +35647TIP3 OH262332 2.799 9.028 1.332 -0.1080 -0.0398 -0.0436 +35647TIP3 H162333 2.751 9.039 1.250 -0.0553 0.3947 -0.0171 +35647TIP3 H262334 2.746 9.074 1.397 -0.5169 -0.9805 0.3106 +35648TIP3 OH262335 9.114 1.115 2.076 -0.4160 0.2235 0.6281 +35648TIP3 H162336 9.174 1.160 2.016 -0.7137 1.0969 0.9746 +35648TIP3 H262337 9.056 1.065 2.019 -1.3379 1.8276 0.0860 +35649TIP3 OH262338 0.937 5.343 21.529 0.6088 0.7275 0.2724 +35649TIP3 H162339 0.872 5.323 21.461 -1.2707 2.2007 1.5275 +35649TIP3 H262340 0.936 5.438 21.535 3.0509 0.7959 0.2497 +35650TIP3 OH262341 0.263 3.640 20.354 -0.4515 -0.0371 0.2123 +35650TIP3 H162342 0.332 3.674 20.410 0.1707 -1.0160 0.0665 +35650TIP3 H262343 0.190 3.621 20.414 -0.5955 0.9609 0.3700 +35651TIP3 OH262344 7.959 1.820 21.299 0.2401 -0.4821 0.0725 +35651TIP3 H162345 7.926 1.733 21.277 0.3076 -0.5199 0.1207 +35651TIP3 H262346 8.013 1.845 21.224 -1.0959 0.2090 -0.7000 +35652TIP3 OH262347 1.064 3.254 21.927 0.3038 -0.3356 0.4784 +35652TIP3 H162348 1.117 3.316 21.876 0.8247 -1.5885 -0.5645 +35652TIP3 H262349 1.020 3.308 21.992 0.6605 1.1467 -0.4568 +35653TIP3 OH262350 10.736 5.248 2.010 -0.2317 -0.5255 0.1430 +35653TIP3 H162351 10.714 5.164 2.051 -0.6776 -0.1897 0.6082 +35653TIP3 H262352 10.708 5.237 1.919 -0.4040 -0.8403 0.2282 +35654TIP3 OH262353 1.063 4.647 1.017 0.0584 -0.4971 0.0332 +35654TIP3 H162354 1.064 4.561 1.060 1.7430 -1.2094 -1.3020 +35654TIP3 H262355 1.057 4.626 0.924 0.6844 0.8333 -0.3208 +35655TIP3 OH262356 9.852 7.315 23.108 -0.3946 -0.3197 -0.6003 +35655TIP3 H162357 9.839 7.365 23.189 -0.0716 0.1478 -0.8320 +35655TIP3 H262358 9.816 7.228 23.127 -0.8444 -0.0404 -0.1451 +35656TIP3 OH262359 10.719 5.376 23.575 0.1525 0.0445 1.1874 +35656TIP3 H162360 10.735 5.462 23.615 1.5960 0.3123 0.1013 +35656TIP3 H262361 10.675 5.395 23.493 1.8300 -0.1040 0.2123 +35657TIP3 OH262362 5.357 2.839 20.627 0.0394 -0.2967 -0.0261 +35657TIP3 H162363 5.320 2.926 20.609 -0.4147 -0.6556 -0.8760 +35657TIP3 H262364 5.427 2.856 20.690 -0.6102 0.5788 0.4907 +35658TIP3 OH262365 0.470 0.158 2.385 -0.2187 -0.1747 0.3722 +35658TIP3 H162366 0.532 0.207 2.440 -0.3066 -0.5263 0.7846 +35658TIP3 H262367 0.463 0.073 2.427 1.3903 -1.2401 -1.3616 +35659TIP3 OH262368 10.121 1.236 22.985 -0.0205 0.2688 0.0489 +35659TIP3 H162369 10.160 1.186 22.913 -0.3350 -0.0344 0.0819 +35659TIP3 H262370 10.050 1.180 23.016 0.0685 0.4279 0.5489 +35660TIP3 OH262371 0.279 5.588 1.472 -0.2542 0.0151 0.0917 +35660TIP3 H162372 0.317 5.521 1.528 -0.4536 -0.8934 -0.8233 +35660TIP3 H262373 0.342 5.660 1.474 -0.6990 0.4136 2.2124 +35661TIP3 OH262374 9.347 7.896 2.825 -0.0183 -0.0900 -0.4610 +35661TIP3 H162375 9.402 7.887 2.747 0.6662 -0.2586 0.0312 +35661TIP3 H262376 9.292 7.817 2.824 1.1223 -0.9374 0.0808 +35662TIP3 OH262377 4.495 2.995 21.487 0.1261 0.4881 0.0960 +35662TIP3 H162378 4.437 2.965 21.417 0.2119 0.3892 0.0673 +35662TIP3 H262379 4.443 3.059 21.535 0.4620 1.4263 -0.7558 +35663TIP3 OH262380 1.660 2.716 21.629 0.1024 0.6964 -0.2317 +35663TIP3 H162381 1.733 2.777 21.618 1.7636 -0.6984 2.1110 +35663TIP3 H262382 1.587 2.772 21.656 0.4041 2.0518 -2.0561 +35664TIP3 OH262383 11.246 8.481 20.530 -0.3397 0.2588 -0.8905 +35664TIP3 H162384 11.260 8.549 20.465 1.0991 1.2488 0.3926 +35664TIP3 H262385 11.309 8.500 20.599 0.2999 -2.5413 -0.5774 +35665TIP3 OH262386 3.668 11.120 0.307 0.1526 0.1142 -0.3376 +35665TIP3 H162387 3.724 11.062 0.358 0.0088 0.8566 0.6924 +35665TIP3 H262388 3.580 11.102 0.338 0.2509 2.0492 1.2491 +35666TIP3 OH262389 6.641 7.694 22.160 -0.2073 -0.3571 -0.5624 +35666TIP3 H162390 6.547 7.707 22.174 -0.1906 1.6015 -1.9613 +35666TIP3 H262391 6.673 7.664 22.245 -2.0717 -0.9963 -0.0327 +35667TIP3 OH262392 5.237 3.887 23.044 -0.4366 -0.4417 0.1254 +35667TIP3 H162393 5.238 3.904 23.138 2.4825 0.9978 -0.0799 +35667TIP3 H262394 5.288 3.807 23.034 -0.1487 -0.2056 -0.2946 +35668TIP3 OH262395 4.480 5.302 20.699 -0.4090 0.0176 0.7619 +35668TIP3 H162396 4.425 5.224 20.689 -0.7205 0.3378 -0.0202 +35668TIP3 H262397 4.466 5.328 20.790 -1.6663 0.1715 0.5485 +35669TIP3 OH262398 0.907 9.255 0.619 0.3535 -0.4262 -0.0112 +35669TIP3 H162399 0.898 9.337 0.669 0.4642 -0.3145 -0.1753 +35669TIP3 H262400 0.832 9.255 0.560 0.9075 0.0561 -0.7290 +35670TIP3 OH262401 5.069 11.388 2.909 0.5720 -0.5616 -0.5912 +35670TIP3 H162402 5.035 11.356 2.826 -0.9550 -0.9687 0.1527 +35670TIP3 H262403 5.062 11.313 2.968 2.9894 -0.7259 -0.4073 +35671TIP3 OH262404 3.346 7.654 1.528 -0.1107 -0.0488 -0.4156 +35671TIP3 H162405 3.414 7.644 1.461 -1.3980 0.1333 -1.8018 +35671TIP3 H262406 3.348 7.571 1.576 0.5174 -0.3880 -1.0085 +35672TIP3 OH262407 4.873 3.344 23.168 -0.2058 -0.3989 0.2504 +35672TIP3 H162408 4.931 3.272 23.143 -1.9210 -1.5987 -0.4877 +35672TIP3 H262409 4.859 3.393 23.088 1.2600 1.0444 0.8320 +35673TIP3 OH262410 5.609 7.021 21.396 0.0154 0.1330 0.1030 +35673TIP3 H162411 5.514 7.021 21.385 -0.0637 1.2938 0.6086 +35673TIP3 H262412 5.636 7.107 21.362 0.7430 0.2553 0.9704 +35674TIP3 OH262413 4.889 4.204 22.424 -0.3396 0.3272 0.2278 +35674TIP3 H162414 4.951 4.176 22.490 -0.8132 -1.1087 0.1016 +35674TIP3 H262415 4.836 4.271 22.467 0.6342 0.8472 0.6438 +35675TIP3 OH262416 9.979 11.649 3.530 0.2736 -0.3181 -0.6109 +35675TIP3 H162417 9.928 11.638 3.610 1.9660 0.9320 0.7112 +35675TIP3 H262418 10.070 11.648 3.559 0.9142 1.4111 -2.3318 +35676TIP3 OH262419 4.403 9.491 23.287 0.1715 0.3396 0.1074 +35676TIP3 H162420 4.478 9.515 23.234 0.4276 1.6442 0.9934 +35676TIP3 H262421 4.335 9.555 23.263 -0.9195 -1.2365 -1.1815 +35677TIP3 OH262422 5.661 7.146 2.827 0.6377 0.0598 0.1827 +35677TIP3 H162423 5.703 7.109 2.904 0.0204 -1.6356 -0.2598 +35677TIP3 H262424 5.568 7.152 2.850 0.5813 0.4014 -0.1134 +35678TIP3 OH262425 0.350 7.921 -0.022 0.4425 0.1262 -0.4430 +35678TIP3 H162426 0.259 7.941 0.004 0.3716 -0.1461 -0.4821 +35678TIP3 H262427 0.398 7.923 0.061 0.5505 1.0574 -0.5179 +35679TIP3 OH262428 8.434 7.314 4.242 -0.1884 -0.3411 0.3884 +35679TIP3 H162429 8.442 7.254 4.316 2.9517 0.9582 1.2592 +35679TIP3 H262430 8.443 7.401 4.280 -0.4230 0.4881 -1.3288 +35680TIP3 OH262431 5.160 6.360 1.261 1.1430 0.2352 -0.3320 +35680TIP3 H162432 5.086 6.348 1.320 0.3937 -0.2640 -1.3387 +35680TIP3 H262433 5.122 6.353 1.173 2.4960 -0.7528 -0.8764 +35681TIP3 OH262434 8.855 6.415 3.662 0.5851 0.0701 0.0859 +35681TIP3 H162435 8.917 6.345 3.680 -0.2248 -0.4418 0.9836 +35681TIP3 H262436 8.789 6.406 3.731 1.8237 3.3431 1.9580 +35682TIP3 OH262437 4.219 5.154 1.044 0.2857 0.0565 0.1883 +35682TIP3 H162438 4.197 5.204 1.123 -2.9443 -0.2796 -0.3715 +35682TIP3 H262439 4.134 5.134 1.004 1.6525 -2.6658 -1.6057 +35683TIP3 OH262440 7.287 8.735 0.082 -0.1830 -0.8432 0.6788 +35683TIP3 H162441 7.290 8.789 0.161 -1.8507 -2.0873 1.6459 +35683TIP3 H262442 7.379 8.711 0.067 0.3710 0.7933 1.2190 +35684TIP3 OH262443 7.786 3.647 2.134 0.1588 0.5571 0.0941 +35684TIP3 H162444 7.824 3.593 2.065 2.4167 -0.2192 1.7890 +35684TIP3 H262445 7.850 3.717 2.147 0.4340 -0.0178 2.1804 +35685TIP3 OH262446 7.544 6.890 2.013 0.3641 -0.2009 0.4211 +35685TIP3 H162447 7.635 6.862 2.017 -0.0224 -1.4378 1.4311 +35685TIP3 H262448 7.506 6.860 2.096 -0.7920 0.9108 0.3308 +35686TIP3 OH262449 5.380 4.175 2.627 -0.5550 -0.0987 -0.2947 +35686TIP3 H162450 5.369 4.082 2.647 0.7246 -0.3244 -0.5074 +35686TIP3 H262451 5.319 4.192 2.555 -1.5859 -0.4973 0.4756 +35687TIP3 OH262452 5.990 6.641 2.634 -0.0035 -0.5280 0.5404 +35687TIP3 H162453 6.052 6.576 2.666 -0.5618 -1.2391 0.2233 +35687TIP3 H262454 6.044 6.710 2.595 0.5889 -0.9566 0.5962 +35688TIP3 OH262455 5.964 4.817 1.463 0.3757 0.2005 -0.2056 +35688TIP3 H162456 6.023 4.848 1.395 0.1788 -0.9301 -0.9134 +35688TIP3 H262457 5.919 4.896 1.494 0.7422 0.7784 -1.1165 +35689TIP3 OH262458 0.507 10.642 1.657 -0.9410 0.2333 -0.1392 +35689TIP3 H162459 0.440 10.624 1.590 0.0822 -4.4443 -0.2261 +35689TIP3 H262460 0.589 10.649 1.607 -0.7150 0.9090 0.3243 +35690TIP3 OH262461 2.471 10.051 1.723 0.7081 0.3561 0.1163 +35690TIP3 H162462 2.507 10.046 1.811 0.9857 -1.0274 -0.0525 +35690TIP3 H262463 2.408 10.123 1.726 -0.4323 -0.6528 1.8685 +35691TIP3 OH262464 3.567 1.132 22.422 0.1117 0.0563 -0.0584 +35691TIP3 H162465 3.577 1.041 22.392 0.4756 0.2787 -0.6284 +35691TIP3 H262466 3.633 1.142 22.490 1.2805 0.3944 -1.1965 +35692TIP3 OH262467 10.973 3.632 1.939 -0.1708 0.0807 0.0674 +35692TIP3 H162468 10.947 3.718 1.973 0.1285 0.6375 -1.0348 +35692TIP3 H262469 11.045 3.651 1.878 -0.8548 -0.8121 -1.0639 +35693TIP3 OH262470 8.274 5.849 13.329 -0.0490 -0.2101 -0.1980 +35693TIP3 H162471 8.219 5.779 13.292 0.9064 -0.4525 -1.2243 +35693TIP3 H262472 8.232 5.870 13.412 -1.7191 -0.3460 -0.9462 +35694TIP3 OH262473 4.389 1.751 19.536 -0.3814 -0.1787 -0.0848 +35694TIP3 H162474 4.315 1.812 19.539 0.2035 0.5554 -0.0991 +35694TIP3 H262475 4.364 1.680 19.595 -1.4400 -0.3575 -0.7275 +35695TIP3 OH262476 1.851 1.114 19.562 0.0462 0.6253 -0.0046 +35695TIP3 H162477 1.847 1.082 19.652 0.7558 1.5379 0.3601 +35695TIP3 H262478 1.763 1.145 19.544 0.0587 1.0277 0.6011 +35696TIP3 OH262479 3.967 7.510 3.830 0.3889 0.3719 0.1627 +35696TIP3 H162480 3.940 7.587 3.880 -1.1188 1.2076 -1.7939 +35696TIP3 H262481 4.020 7.459 3.891 -1.2056 1.3731 2.5327 +35697TIP3 OH262482 7.564 2.256 23.210 -0.0777 -0.1857 -0.0953 +35697TIP3 H162483 7.652 2.220 23.213 0.3325 0.7641 -0.6320 +35697TIP3 H262484 7.542 2.260 23.117 0.1082 1.4459 -0.1030 +35698TIP3 OH262485 11.286 2.732 2.342 -0.1240 -0.9752 -0.0503 +35698TIP3 H162486 11.332 2.704 2.421 1.5724 1.1723 -0.1714 +35698TIP3 H262487 11.354 2.769 2.287 -1.5788 -0.5173 -1.6301 +35699TIP3 OH262488 0.924 0.517 22.120 -0.4106 0.2726 0.2592 +35699TIP3 H162489 0.965 0.565 22.192 2.2714 -1.0914 -0.2381 +35699TIP3 H262490 0.953 0.426 22.132 -1.0962 -0.2500 -1.7170 +35700TIP3 OH262491 3.900 3.962 23.320 -0.0195 0.8249 -0.0438 +35700TIP3 H162492 3.892 3.957 23.225 -1.3671 2.5852 -0.0740 +35700TIP3 H262493 3.810 3.959 23.352 0.4369 -0.2637 1.2337 +35701TIP3 OH262494 4.978 5.089 1.451 -0.2082 0.1055 0.1695 +35701TIP3 H162495 5.069 5.108 1.476 0.1337 1.1352 -1.6433 +35701TIP3 H262496 4.945 5.034 1.521 1.6790 0.0867 1.1175 +35702TIP3 OH262497 5.775 7.077 19.029 0.2744 0.2544 -0.0481 +35702TIP3 H162498 5.787 7.166 19.062 -0.0729 0.0649 0.6204 +35702TIP3 H262499 5.864 7.044 19.015 0.4361 0.3455 0.7070 +35703TIP3 OH262500 1.836 4.271 3.336 -0.3434 -0.1104 -0.5649 +35703TIP3 H162501 1.829 4.181 3.368 0.5919 -0.5164 -1.4197 +35703TIP3 H262502 1.929 4.293 3.347 -0.2724 0.2189 -1.6858 +35704TIP3 OH262503 0.991 0.205 3.029 -0.3165 -0.4550 0.2489 +35704TIP3 H162504 1.035 0.161 3.102 -0.1755 0.1519 0.5339 +35704TIP3 H262505 1.001 0.298 3.047 -0.2664 -0.2937 -0.5576 +35705TIP3 OH262506 9.219 9.324 2.777 -0.4697 0.2877 -0.7193 +35705TIP3 H162507 9.170 9.325 2.860 -1.5013 1.1275 -1.3088 +35705TIP3 H262508 9.216 9.415 2.747 0.5037 0.1284 -1.3423 +35706TIP3 OH262509 6.725 6.591 0.123 -0.0167 -0.1856 -0.4396 +35706TIP3 H162510 6.646 6.604 0.176 1.9361 1.9575 2.2826 +35706TIP3 H262511 6.757 6.680 0.108 1.8315 -0.9990 -1.5302 +35707TIP3 OH262512 7.192 9.007 22.051 -0.0058 0.2145 -0.6486 +35707TIP3 H162513 7.165 8.915 22.048 -0.2924 0.3060 -0.8622 +35707TIP3 H262514 7.259 9.014 21.983 2.7712 -0.7162 1.7769 +35708TIP3 OH262515 5.249 2.185 18.750 -0.0344 0.9181 0.3665 +35708TIP3 H162516 5.270 2.163 18.659 0.6041 -1.2112 0.9743 +35708TIP3 H262517 5.314 2.137 18.801 -2.0239 -0.0922 2.0611 +35709TIP3 OH262518 6.164 0.403 20.772 -0.1219 -0.4393 -0.5343 +35709TIP3 H162519 6.250 0.408 20.813 -0.1579 -0.7350 -0.4160 +35709TIP3 H262520 6.115 0.341 20.827 0.6307 -2.8642 -2.4383 +35710TIP3 OH262521 6.248 8.079 0.214 -0.6325 -0.4523 -0.2534 +35710TIP3 H162522 6.196 8.151 0.178 -0.3402 1.3616 2.6358 +35710TIP3 H262523 6.337 8.096 0.182 -1.2177 -2.0618 -3.0347 +35711TIP3 OH262524 2.209 7.711 20.026 -0.4054 0.2609 -0.2091 +35711TIP3 H162525 2.283 7.669 19.982 0.0030 -0.6163 1.2858 +35711TIP3 H262526 2.139 7.645 20.024 -0.5219 0.3743 0.0789 +35712TIP3 OH262527 4.181 5.986 2.138 -0.3636 0.0546 0.0215 +35712TIP3 H162528 4.123 6.061 2.152 0.3084 0.5575 0.1755 +35712TIP3 H262529 4.198 5.953 2.226 -2.5456 -1.7799 -0.1618 +35713TIP3 OH262530 1.117 8.394 3.132 -0.4643 -0.1273 -0.3576 +35713TIP3 H162531 1.111 8.328 3.201 -0.7112 0.3403 0.0722 +35713TIP3 H262532 1.181 8.358 3.070 -0.6337 -0.7904 -0.1554 +35714TIP3 OH262533 10.977 0.185 23.515 0.2147 -0.5564 0.0680 +35714TIP3 H162534 10.959 0.172 23.608 -0.5319 1.9976 0.3566 +35714TIP3 H262535 11.072 0.193 23.509 0.3009 -1.1661 0.5121 +35715TIP3 OH262536 2.843 9.689 0.135 -0.0889 0.1119 0.4509 +35715TIP3 H162537 2.765 9.634 0.130 -0.2516 0.4337 -0.9160 +35715TIP3 H262538 2.900 9.645 0.199 -1.4591 0.0011 1.6481 +35716TIP3 OH262539 8.012 4.463 0.882 0.3277 -0.3434 0.3854 +35716TIP3 H162540 8.022 4.395 0.948 -1.2052 -0.0909 0.9238 +35716TIP3 H262541 8.019 4.545 0.930 -0.6214 -0.1571 0.2324 +35717TIP3 OH262542 3.992 1.315 3.661 0.0684 0.3668 -0.1861 +35717TIP3 H162543 4.021 1.233 3.700 1.0429 -0.5052 -2.5504 +35717TIP3 H262544 3.914 1.339 3.710 -0.6111 -2.3142 0.1847 +35718TIP3 OH262545 4.058 5.454 3.105 0.5499 -0.0340 -0.8290 +35718TIP3 H162546 4.020 5.542 3.098 0.7325 -0.0162 -1.7936 +35718TIP3 H262547 4.075 5.442 3.198 -1.0085 0.2971 -0.4875 +35719TIP3 OH262548 6.487 1.185 20.002 -0.3713 -0.4528 -0.0586 +35719TIP3 H162549 6.566 1.238 20.009 -1.4556 1.1445 0.7056 +35719TIP3 H262550 6.429 1.234 19.944 -1.7753 -0.2512 1.4365 +35720TIP3 OH262551 6.254 10.717 22.552 0.2112 0.3179 -0.4773 +35720TIP3 H162552 6.253 10.627 22.584 0.2996 -0.1917 -1.8432 +35720TIP3 H262553 6.344 10.746 22.563 -0.0327 0.6174 0.9173 +35721TIP3 OH262554 5.603 8.876 23.420 0.5451 0.7071 0.8091 +35721TIP3 H162555 5.674 8.829 23.375 -0.2791 -0.2673 0.4947 +35721TIP3 H262556 5.647 8.927 23.488 1.5626 0.2712 0.4926 +35722TIP3 OH262557 8.925 9.305 3.693 -0.2715 -0.3071 -0.1579 +35722TIP3 H162558 8.938 9.221 3.738 1.4360 -0.7052 -1.3010 +35722TIP3 H262559 8.927 9.370 3.763 -0.4957 -1.1300 0.6321 +35723TIP3 OH262560 1.942 6.363 4.153 -0.1790 0.1556 0.1049 +35723TIP3 H162561 1.978 6.432 4.208 1.7457 -1.7056 1.3587 +35723TIP3 H262562 1.990 6.370 4.071 -0.8173 0.9983 -0.2049 +35724TIP3 OH262563 7.341 5.069 19.974 -0.4832 0.1053 0.0196 +35724TIP3 H162564 7.315 5.039 20.061 0.3985 1.5367 0.7996 +35724TIP3 H262565 7.349 4.988 19.923 1.5369 -1.0358 1.9520 +35725TIP3 OH262566 0.372 3.987 22.554 0.2686 -0.2819 -0.1920 +35725TIP3 H162567 0.421 3.923 22.606 0.0663 -0.3158 -0.0419 +35725TIP3 H262568 0.439 4.032 22.502 0.7651 1.1817 1.5837 +35726TIP3 OH262569 7.603 4.076 2.388 0.3929 0.0141 -0.3743 +35726TIP3 H162570 7.619 4.066 2.295 -0.8692 -0.0715 -0.5972 +35726TIP3 H262571 7.508 4.079 2.396 0.3763 -2.3190 1.1338 +35727TIP3 OH262572 0.362 8.390 19.366 0.2497 -0.0330 0.6869 +35727TIP3 H162573 0.290 8.445 19.397 0.6642 1.2227 -0.4432 +35727TIP3 H262574 0.320 8.312 19.331 -0.5186 0.4020 0.6282 +35728TIP3 OH262575 5.792 6.836 21.400 -0.4433 -0.3512 0.2476 +35728TIP3 H162576 5.729 6.909 21.400 0.0462 0.1067 -1.4413 +35728TIP3 H262577 5.873 6.875 21.368 0.4413 -1.1761 1.4115 +35729TIP3 OH262578 5.512 2.419 2.196 -0.2246 0.4769 0.1342 +35729TIP3 H162579 5.431 2.432 2.146 -1.9482 0.9375 2.8278 +35729TIP3 H262580 5.536 2.328 2.180 -2.0848 -0.0876 0.2754 +35730TIP3 OH262581 4.727 5.060 20.023 0.5697 -0.7043 0.3760 +35730TIP3 H162582 4.711 5.055 20.117 0.2300 -0.8619 0.3086 +35730TIP3 H262583 4.663 5.001 19.984 0.3641 -0.2415 0.0086 +35731TIP3 OH262584 4.894 8.033 2.980 0.0697 0.5053 -0.1912 +35731TIP3 H162585 4.956 8.067 2.915 1.9825 0.1654 1.3432 +35731TIP3 H262586 4.891 8.101 3.047 -2.4024 1.1499 -0.8531 +35732TIP3 OH262587 2.076 1.175 20.517 -0.0300 -0.3475 0.0885 +35732TIP3 H162588 2.048 1.145 20.603 -2.3041 0.2213 -0.3896 +35732TIP3 H262589 2.004 1.230 20.486 0.1247 -1.5279 -2.6996 +35733TIP3 OH262590 0.228 3.216 21.270 0.2192 -0.1491 0.1341 +35733TIP3 H162591 0.216 3.309 21.287 -0.0614 -0.3971 1.3926 +35733TIP3 H262592 0.140 3.183 21.252 0.3163 -0.1794 -0.2965 +35734TIP3 OH262593 4.694 3.363 21.735 0.0888 0.0113 0.1871 +35734TIP3 H162594 4.609 3.400 21.709 0.6514 0.4690 -1.0953 +35734TIP3 H262595 4.748 3.439 21.756 0.8338 -0.1107 -1.1466 +35735TIP3 OH262596 4.096 6.997 20.417 -0.1241 0.2164 -0.1899 +35735TIP3 H162597 4.013 7.044 20.423 -1.4616 -1.8718 -0.9190 +35735TIP3 H262598 4.134 7.026 20.334 -1.1515 -0.3002 -0.8606 +35736TIP3 OH262599 4.460 6.662 3.848 -0.1156 -0.5473 0.2810 +35736TIP3 H162600 4.426 6.719 3.779 -0.3132 1.1059 1.6693 +35736TIP3 H262601 4.424 6.698 3.929 -0.5336 -2.9142 1.2074 +35737TIP3 OH262602 9.490 4.636 23.236 -0.0846 -0.1631 0.3048 +35737TIP3 H162603 9.493 4.641 23.331 0.9174 0.9208 0.2500 +35737TIP3 H262604 9.582 4.627 23.209 -0.5365 -3.4947 -0.4865 +35738TIP3 OH262605 7.850 5.829 21.612 0.2769 -0.1357 0.8459 +35738TIP3 H162606 7.755 5.819 21.613 0.1776 0.7443 0.6465 +35738TIP3 H262607 7.881 5.766 21.678 -0.3914 -0.8459 0.4940 +35739TIP3 OH262608 8.209 0.649 2.418 -0.2063 0.7769 0.2276 +35739TIP3 H162609 8.180 0.667 2.329 1.9859 1.6739 -0.3733 +35739TIP3 H262610 8.142 0.590 2.454 -0.7998 -0.1327 -2.2069 +35740TIP3 OH262611 7.807 5.549 19.871 -0.6367 -0.3785 -0.2645 +35740TIP3 H162612 7.742 5.619 19.865 4.1576 4.7233 -1.0578 +35740TIP3 H262613 7.837 5.536 19.781 0.3301 -1.6000 0.1959 +35741TIP3 OH262614 5.852 6.313 20.206 0.6276 0.3583 -0.7318 +35741TIP3 H162615 5.878 6.297 20.116 0.2925 0.4939 -0.8567 +35741TIP3 H262616 5.795 6.390 20.201 0.0661 -0.0296 -0.5009 +35742TIP3 OH262617 5.885 6.082 21.106 -0.1506 0.3890 0.2250 +35742TIP3 H162618 5.968 6.088 21.057 0.1812 -0.5420 0.6506 +35742TIP3 H262619 5.895 6.143 21.179 -0.0490 0.6663 -0.0189 +35743TIP3 OH262620 7.567 5.198 2.663 -0.2546 -0.5001 -0.0176 +35743TIP3 H162621 7.551 5.247 2.583 0.1596 -2.5389 -1.4322 +35743TIP3 H262622 7.508 5.237 2.728 -0.1723 1.5841 -1.1254 +35744TIP3 OH262623 4.219 3.588 2.048 -0.2083 0.0902 0.4578 +35744TIP3 H162624 4.262 3.505 2.068 -1.5516 -0.2551 2.3016 +35744TIP3 H262625 4.154 3.566 1.982 0.0250 -0.1495 0.3081 +35745TIP3 OH262626 6.400 2.270 0.469 -0.6139 -0.2366 -0.4549 +35745TIP3 H162627 6.334 2.277 0.538 -1.0468 1.2845 -0.9668 +35745TIP3 H262628 6.476 2.318 0.503 -0.3768 -0.5597 -0.5292 +35746TIP3 OH262629 1.291 8.814 0.505 -0.8607 0.4974 0.2994 +35746TIP3 H162630 1.296 8.719 0.495 0.1070 0.3760 1.6952 +35746TIP3 H262631 1.215 8.829 0.561 -1.1433 0.5715 -0.0988 +35747TIP3 OH262632 9.604 6.629 20.047 -0.0457 0.1406 0.9609 +35747TIP3 H162633 9.601 6.560 20.113 -0.6574 0.5019 1.3240 +35747TIP3 H262634 9.589 6.584 19.964 -0.5482 -0.1510 1.2082 +35748TIP3 OH262635 10.930 10.111 2.068 0.0274 -0.4544 -0.4786 +35748TIP3 H162636 11.017 10.147 2.048 0.8560 -2.2672 -0.3265 +35748TIP3 H262637 10.917 10.042 2.004 -0.3084 -1.6855 0.8573 +35749TIP3 OH262638 4.555 0.737 23.299 0.2973 -0.5406 0.1646 +35749TIP3 H162639 4.478 0.757 23.352 -1.0257 -1.2380 -1.4036 +35749TIP3 H262640 4.580 0.820 23.260 0.4622 -0.2771 0.8181 +35750TIP3 OH262641 10.471 8.157 21.414 0.0660 0.0126 0.2727 +35750TIP3 H162642 10.380 8.175 21.441 -0.7956 -1.2805 -1.5594 +35750TIP3 H262643 10.503 8.094 21.479 0.3298 1.8008 1.9773 +35751TIP3 OH262644 5.861 4.875 22.685 0.5168 -0.3436 -0.4254 +35751TIP3 H162645 5.932 4.812 22.674 1.0607 0.1267 0.2547 +35751TIP3 H262646 5.888 4.928 22.761 -1.4057 -1.2880 0.9847 +35752TIP3 OH262647 5.486 10.207 22.215 0.8207 0.4865 -0.0686 +35752TIP3 H162648 5.407 10.177 22.171 0.8626 -1.0106 0.8135 +35752TIP3 H262649 5.555 10.149 22.182 1.0666 0.1243 1.0710 +35753TIP3 OH262650 5.960 1.409 20.640 -0.3310 -0.2038 0.2464 +35753TIP3 H162651 5.951 1.426 20.546 2.4529 -0.2195 -0.1229 +35753TIP3 H262652 5.968 1.314 20.646 -0.2431 -0.1824 0.4661 +35754TIP3 OH262653 6.253 3.539 19.502 0.6315 0.2279 -0.6851 +35754TIP3 H162654 6.240 3.481 19.577 0.9100 -0.0160 -0.8215 +35754TIP3 H262655 6.202 3.617 19.522 -1.2114 -0.7665 -1.3144 +35755TIP3 OH262656 5.406 4.320 0.481 0.5402 0.0967 0.3828 +35755TIP3 H162657 5.437 4.235 0.450 0.4075 0.2753 -0.2432 +35755TIP3 H262658 5.404 4.311 0.576 1.3447 -0.3233 0.3720 +35756TIP3 OH262659 9.892 7.076 21.774 0.0619 0.5061 0.1008 +35756TIP3 H162660 9.845 7.121 21.844 0.2889 -0.7014 1.0660 +35756TIP3 H262661 9.858 7.115 21.694 0.4932 2.6188 0.8750 +35757TIP3 OH262662 5.226 10.745 21.291 0.0773 -0.3001 0.1933 +35757TIP3 H162663 5.207 10.817 21.351 2.5491 0.5994 0.0376 +35757TIP3 H262664 5.194 10.774 21.206 -1.5451 -0.6739 0.6540 +35758TIP3 OH262665 10.027 1.246 0.641 0.3021 0.3389 -0.3978 +35758TIP3 H162666 9.994 1.156 0.648 1.8059 -0.1906 0.2509 +35758TIP3 H262667 9.965 1.289 0.582 0.5362 -1.6198 -2.2245 +35759TIP3 OH262668 9.271 6.106 19.858 -0.3380 -0.0504 -0.0670 +35759TIP3 H162669 9.214 6.046 19.810 -0.8167 1.3091 -1.2496 +35759TIP3 H262670 9.215 6.143 19.926 -0.0053 -0.9828 0.7551 +35760TIP3 OH262671 7.060 2.494 3.414 -0.1934 0.2623 -0.0378 +35760TIP3 H162672 7.133 2.555 3.423 0.5947 -0.8536 2.1427 +35760TIP3 H262673 7.039 2.470 3.505 -1.3252 -1.6629 -0.7588 +35761TIP3 OH262674 5.365 9.222 20.212 0.1394 -0.3992 0.9969 +35761TIP3 H162675 5.290 9.173 20.178 1.0043 -1.8455 1.1217 +35761TIP3 H262676 5.358 9.215 20.307 0.2998 -0.3277 1.0159 +35762TIP3 OH262677 8.535 11.013 21.681 0.4172 0.0870 -0.5613 +35762TIP3 H162678 8.512 11.070 21.754 1.0110 -0.4778 0.0772 +35762TIP3 H262679 8.512 10.925 21.711 -1.5446 0.0715 -1.9577 +35763TIP3 OH262680 3.027 0.810 19.064 0.1388 0.4750 -0.3295 +35763TIP3 H162681 3.093 0.821 19.133 -0.8137 0.4651 0.6028 +35763TIP3 H262682 2.950 0.856 19.096 -0.3800 0.3400 -1.3275 +35764TIP3 OH262683 6.995 11.402 20.643 -0.4606 -0.6491 -0.2892 +35764TIP3 H162684 6.968 11.404 20.735 -2.1199 -0.7255 -0.7357 +35764TIP3 H262685 7.010 11.309 20.624 -2.2758 -0.9017 -0.6439 +35765TIP3 OH262686 6.155 0.227 4.400 -0.3183 -0.4363 0.0914 +35765TIP3 H162687 6.249 0.234 4.413 -0.2468 0.7937 -0.9832 +35765TIP3 H262688 6.123 0.317 4.401 -1.9334 -0.8934 3.3581 +35766TIP3 OH262689 2.229 8.234 21.776 0.1614 0.0839 -0.1475 +35766TIP3 H162690 2.301 8.215 21.837 1.0624 -0.7645 -1.4161 +35766TIP3 H262691 2.273 8.262 21.695 -0.9035 -0.7992 -1.0609 +35767TIP3 OH262692 3.002 9.699 20.170 -0.4915 0.5245 0.0740 +35767TIP3 H162693 3.062 9.771 20.189 0.3353 -0.2083 0.2919 +35767TIP3 H262694 2.926 9.716 20.225 -0.7995 1.8357 -0.7047 +35768TIP3 OH262695 9.697 10.746 22.914 0.7191 -0.1648 -0.3508 +35768TIP3 H162696 9.713 10.801 22.991 -0.5025 -0.8943 0.4713 +35768TIP3 H262697 9.605 10.763 22.892 0.0926 -2.3204 0.3407 +35769TIP3 OH262698 6.112 5.705 0.117 0.0782 0.3644 -0.0544 +35769TIP3 H162699 6.085 5.614 0.121 2.1084 -0.3165 -0.7269 +35769TIP3 H262700 6.143 5.725 0.205 0.5016 0.1248 -0.1517 +35770TIP3 OH262701 3.440 3.697 0.056 -0.2615 -0.0920 -0.4629 +35770TIP3 H162702 3.373 3.706 -0.013 0.6794 2.2557 -1.1411 +35770TIP3 H262703 3.473 3.785 0.069 2.1853 -1.0701 0.4244 +35771TIP3 OH262704 0.329 10.592 1.451 0.7552 0.1573 -0.3434 +35771TIP3 H162705 0.310 10.498 1.455 1.1121 0.1177 1.2993 +35771TIP3 H262706 0.327 10.613 1.358 -0.0536 -1.3269 -0.7013 +35772TIP3 OH262707 2.995 7.540 2.984 -0.5278 -0.4075 0.2318 +35772TIP3 H162708 2.970 7.632 2.980 -1.0802 -0.4374 2.0600 +35772TIP3 H262709 3.056 7.535 3.057 -0.8589 -1.5544 0.4516 +35773TIP3 OH262710 9.435 11.492 21.563 -0.5833 0.0604 0.0450 +35773TIP3 H162711 9.344 11.515 21.579 -0.1368 1.3022 0.9640 +35773TIP3 H262712 9.443 11.402 21.595 -1.0148 0.6532 1.9382 +35774TIP3 OH262713 5.787 6.555 5.010 -0.2607 0.0603 0.0835 +35774TIP3 H162714 5.862 6.499 5.027 -0.0687 0.2818 -0.0244 +35774TIP3 H262715 5.714 6.512 5.054 0.0088 0.0580 0.5356 +35775TIP3 OH262716 9.404 2.253 19.773 -0.5525 -0.0590 0.0738 +35775TIP3 H162717 9.346 2.181 19.750 -0.9497 -0.1156 1.1940 +35775TIP3 H262718 9.364 2.330 19.735 -1.2622 -0.1322 0.6506 +35776TIP3 OH262719 10.844 3.761 1.659 0.0140 -0.3689 -0.1828 +35776TIP3 H162720 10.797 3.845 1.663 -0.2907 -0.4588 -1.4191 +35776TIP3 H262721 10.931 3.780 1.691 -0.6619 -0.0471 1.5512 +35777TIP3 OH262722 2.409 2.756 19.453 0.1252 -0.1839 0.2058 +35777TIP3 H162723 2.435 2.848 19.459 0.1816 -0.0556 -1.6035 +35777TIP3 H262724 2.480 2.713 19.406 -0.7225 -0.7701 -0.5922 +35778TIP3 OH262725 3.357 8.791 19.804 -0.1659 -1.1202 -0.3137 +35778TIP3 H162726 3.333 8.784 19.711 -0.0072 -2.8126 -0.2641 +35778TIP3 H262727 3.440 8.743 19.810 0.3369 -0.1833 0.5443 +35779TIP3 OH262728 7.746 4.068 20.197 0.2867 0.2404 0.1580 +35779TIP3 H162729 7.784 4.045 20.113 -0.5591 0.6859 -0.3644 +35779TIP3 H262730 7.651 4.059 20.184 0.0156 2.2530 0.4331 +35780TIP3 OH262731 11.029 8.390 21.500 0.7494 0.2133 0.3490 +35780TIP3 H162732 11.080 8.334 21.557 -0.4436 -0.2435 1.0060 +35780TIP3 H262733 10.973 8.330 21.450 -0.7912 0.7896 1.3035 +35781TIP3 OH262734 2.151 4.253 0.515 0.4075 0.4935 -0.1267 +35781TIP3 H162735 2.119 4.278 0.601 0.2316 0.7308 -0.2610 +35781TIP3 H262736 2.193 4.332 0.481 2.3417 -0.1783 0.5957 +35782TIP3 OH262737 6.617 1.053 0.580 -0.1426 0.5335 0.6559 +35782TIP3 H162738 6.627 1.086 0.491 0.6601 0.7388 0.8137 +35782TIP3 H262739 6.626 0.958 0.571 0.1701 0.5729 0.5509 +35783TIP3 OH262740 9.132 2.670 2.856 0.7473 -0.1802 0.1288 +35783TIP3 H162741 9.059 2.614 2.828 -1.5362 1.9646 1.4078 +35783TIP3 H262742 9.127 2.669 2.952 1.5030 1.1122 0.2035 +35784TIP3 OH262743 4.032 10.419 0.156 0.4047 -0.1152 -0.1196 +35784TIP3 H162744 4.092 10.375 0.096 1.2099 1.4132 -0.4863 +35784TIP3 H262745 4.068 10.507 0.167 -0.7381 0.2409 1.1649 +35785TIP3 OH262746 8.416 9.528 0.969 0.5716 0.1415 0.1242 +35785TIP3 H162747 8.447 9.438 0.966 1.9048 0.6091 -0.6964 +35785TIP3 H262748 8.483 9.576 1.016 -0.5610 0.5682 1.3658 +35786TIP3 OH262749 0.255 6.710 0.735 0.3806 -0.0347 0.0558 +35786TIP3 H162750 0.347 6.738 0.734 0.0397 1.1057 -0.2417 +35786TIP3 H262751 0.218 6.750 0.813 0.5288 -1.9191 1.1651 +35787TIP3 OH262752 10.789 11.397 2.119 -0.1835 0.7740 -0.1907 +35787TIP3 H162753 10.845 11.471 2.095 1.0959 -0.4197 -0.9996 +35787TIP3 H262754 10.847 11.335 2.161 -0.8931 -0.4913 -1.0113 +35788TIP3 OH262755 7.813 1.747 19.571 0.4762 0.0943 -0.5271 +35788TIP3 H162756 7.796 1.805 19.497 0.5972 1.7697 0.7052 +35788TIP3 H262757 7.892 1.782 19.611 0.0052 -0.3159 0.8181 +35789TIP3 OH262758 10.435 4.985 18.965 -0.2956 0.6739 0.6790 +35789TIP3 H162759 10.447 4.913 19.026 -0.1499 0.2375 0.1448 +35789TIP3 H262760 10.387 4.946 18.892 2.0779 0.4064 -0.8453 +35790TIP3 OH262761 2.004 3.459 0.498 -0.2319 -0.0457 0.3250 +35790TIP3 H162762 1.961 3.459 0.413 2.8138 0.4823 -1.3730 +35790TIP3 H262763 2.031 3.368 0.511 -1.5976 -0.3436 1.3042 +35791TIP3 OH262764 7.202 4.463 23.481 0.3504 0.2391 -0.2370 +35791TIP3 H162765 7.150 4.420 23.549 -1.1233 0.9474 -0.8879 +35791TIP3 H262766 7.241 4.390 23.432 -1.7734 -0.4162 -1.0717 +35792TIP3 OH262767 5.280 4.593 1.566 0.1357 0.6488 -0.0515 +35792TIP3 H162768 5.346 4.659 1.587 -0.0137 1.0552 -0.8524 +35792TIP3 H262769 5.266 4.547 1.649 2.8836 -0.7870 -0.2644 +35793TIP3 OH262770 4.270 10.541 3.511 -0.5466 -0.6778 -0.0048 +35793TIP3 H162771 4.305 10.462 3.552 -1.2033 -0.7626 0.4102 +35793TIP3 H262772 4.197 10.510 3.457 -0.6614 -0.3775 -0.0224 +35794TIP3 OH262773 3.919 10.453 4.307 -0.0163 -0.2416 -0.3775 +35794TIP3 H162774 3.914 10.383 4.243 -0.7716 -0.6121 0.0654 +35794TIP3 H262775 3.900 10.410 4.391 2.8843 -0.1713 0.4356 +35795TIP3 OH262776 6.401 6.583 0.482 0.3835 -0.5919 -0.0665 +35795TIP3 H162777 6.379 6.517 0.547 1.9406 -0.4744 0.6221 +35795TIP3 H262778 6.466 6.639 0.525 -0.6415 1.2228 -0.7267 +35796TIP3 OH262779 5.739 3.601 20.964 -0.2543 0.7212 0.5075 +35796TIP3 H162780 5.677 3.600 20.891 -1.6948 0.8644 1.6595 +35796TIP3 H262781 5.818 3.641 20.929 0.3608 -2.2920 -1.8886 +35797TIP3 OH262782 7.145 9.272 22.472 0.0550 -0.4288 -0.0488 +35797TIP3 H162783 7.120 9.209 22.405 0.6758 0.1121 -0.8212 +35797TIP3 H262784 7.069 9.279 22.529 -1.1866 0.3904 -1.6987 +35798TIP3 OH262785 10.022 2.016 3.039 0.1512 0.4832 0.0858 +35798TIP3 H162786 10.048 2.094 3.089 -0.3531 0.4091 0.4658 +35798TIP3 H262787 10.105 1.976 3.013 0.4167 1.2184 -0.2282 +35799TIP3 OH262788 0.623 4.687 21.045 -0.1084 -0.3187 0.1762 +35799TIP3 H162789 0.714 4.675 21.021 0.0441 -0.1100 0.6350 +35799TIP3 H262790 0.594 4.601 21.075 -0.3678 -0.6375 -0.9503 +35800TIP3 OH262791 5.619 8.688 23.058 -0.5436 0.0454 0.2074 +35800TIP3 H162792 5.628 8.597 23.027 -0.0258 -0.2376 1.1444 +35800TIP3 H262793 5.630 8.682 23.153 -1.9362 0.9033 0.4607 +35801TIP3 OH262794 10.556 0.181 0.731 -0.1757 0.0274 -0.5681 +35801TIP3 H162795 10.626 0.229 0.774 1.1811 -2.1216 -0.2531 +35801TIP3 H262796 10.476 0.218 0.768 0.8590 0.5514 1.2569 +35802TIP3 OH262797 6.087 3.905 0.861 0.3604 -0.1134 -0.1695 +35802TIP3 H162798 6.164 3.935 0.911 1.1275 -1.0003 -0.7842 +35802TIP3 H262799 6.031 3.864 0.926 1.0830 -0.7393 0.0746 +35803TIP3 OH262800 3.283 5.480 19.116 -0.5664 -0.7214 -0.1405 +35803TIP3 H162801 3.256 5.401 19.069 1.8038 -2.3301 1.0059 +35803TIP3 H262802 3.306 5.542 19.046 -1.0102 -1.5904 -1.0798 +35804TIP3 OH262803 10.451 9.535 1.416 0.1011 0.7406 -0.0764 +35804TIP3 H162804 10.503 9.464 1.378 3.4003 1.5561 2.4489 +35804TIP3 H262805 10.417 9.498 1.498 0.2248 1.5086 0.3227 +35805TIP3 OH262806 7.853 8.321 1.969 -0.0012 0.4280 -0.0195 +35805TIP3 H162807 7.867 8.262 1.895 -1.5581 -0.0960 0.0537 +35805TIP3 H262808 7.796 8.272 2.028 2.0433 0.3981 2.0922 +35806TIP3 OH262809 1.913 1.683 3.883 0.2381 0.4583 -0.7943 +35806TIP3 H162810 1.863 1.691 3.801 -0.3657 0.4488 -0.4300 +35806TIP3 H262811 1.858 1.629 3.940 1.1900 -0.5674 -0.7970 +35807TIP3 OH262812 10.271 8.180 23.158 -0.6440 -0.0005 0.1026 +35807TIP3 H162813 10.184 8.205 23.192 -0.7408 2.7051 -1.8003 +35807TIP3 H262814 10.288 8.243 23.088 2.5013 -1.0169 -0.1952 +35808TIP3 OH262815 7.429 7.010 1.508 -0.1589 0.4618 -0.0367 +35808TIP3 H162816 7.363 7.078 1.523 -0.2802 0.2901 0.2117 +35808TIP3 H262817 7.451 6.978 1.596 -0.9572 -0.6369 -0.2178 +35809TIP3 OH262818 1.756 2.983 0.875 -0.3391 0.2088 -0.0342 +35809TIP3 H162819 1.729 2.930 0.950 0.2975 -1.1793 -0.7415 +35809TIP3 H262820 1.674 3.012 0.835 -0.7791 -1.3730 -0.3813 +35810TIP3 OH262821 4.996 1.667 20.890 0.4848 -0.2814 0.1103 +35810TIP3 H162822 4.956 1.754 20.895 1.0794 -0.0391 0.9492 +35810TIP3 H262823 4.992 1.644 20.798 0.0024 0.4897 -0.0729 +35811TIP3 OH262824 1.735 5.952 4.199 0.1740 -0.1335 0.2915 +35811TIP3 H162825 1.647 5.916 4.191 0.1986 -0.5626 1.7661 +35811TIP3 H262826 1.722 6.047 4.203 -0.1618 -0.1588 -0.1139 +35812TIP3 OH262827 5.058 4.214 0.658 0.6963 0.4937 -0.1280 +35812TIP3 H162828 5.040 4.248 0.570 -0.6594 0.5697 0.1611 +35812TIP3 H262829 5.038 4.121 0.652 -0.4077 0.6911 0.3605 +35813TIP3 OH262830 8.130 2.701 23.129 0.2408 0.6336 0.1168 +35813TIP3 H162831 8.089 2.781 23.097 1.3558 0.5794 -1.6134 +35813TIP3 H262832 8.173 2.727 23.210 0.9302 1.9211 -0.6299 +35814TIP3 OH262833 5.515 6.334 1.250 -0.1023 -0.0975 0.4839 +35814TIP3 H162834 5.516 6.244 1.283 -0.4501 -0.5127 -0.5898 +35814TIP3 H262835 5.468 6.329 1.166 -0.5790 1.1706 0.6435 +35815TIP3 OH262836 0.612 6.225 21.386 0.2947 0.0474 -0.2026 +35815TIP3 H162837 0.660 6.283 21.445 -0.2691 0.9497 -0.6043 +35815TIP3 H262838 0.672 6.210 21.313 0.1422 0.8305 -0.5018 +35816TIP3 OH262839 2.192 11.251 23.313 -0.2298 -0.0925 -0.2457 +35816TIP3 H162840 2.254 11.189 23.273 -0.3853 0.4319 -1.3182 +35816TIP3 H262841 2.117 11.252 23.254 -1.0458 -0.2926 0.7573 +35817TIP3 OH262842 10.622 10.218 21.525 0.0508 -0.0620 0.3592 +35817TIP3 H162843 10.631 10.249 21.615 -0.2085 0.7273 0.1155 +35817TIP3 H262844 10.530 10.195 21.516 0.2187 -0.8025 0.5027 +35818TIP3 OH262845 8.705 9.051 4.340 -0.5874 -0.1933 0.5171 +35818TIP3 H162846 8.674 9.138 4.362 1.5344 0.3353 1.6433 +35818TIP3 H262847 8.749 9.062 4.256 0.7488 0.1348 1.2284 +35819TIP3 OH262848 7.206 10.952 20.629 0.5927 -0.0813 0.3129 +35819TIP3 H162849 7.156 11.004 20.566 0.1333 -1.0237 -0.1169 +35819TIP3 H262850 7.270 10.905 20.576 0.9003 -0.0893 0.6844 +35820TIP3 OH262851 7.500 10.212 23.023 -0.4890 -0.0014 0.0766 +35820TIP3 H162852 7.492 10.214 22.927 0.6723 -0.3098 -0.0414 +35820TIP3 H262853 7.476 10.123 23.047 -2.7922 0.6177 0.3053 +35821TIP3 OH262854 11.527 0.858 0.176 -0.1051 0.5038 0.0024 +35821TIP3 H162855 11.466 0.790 0.205 0.1905 0.1392 -0.2330 +35821TIP3 H262856 11.472 0.919 0.125 -0.4007 0.5393 0.3600 +35822TIP3 OH262857 0.255 11.012 21.154 -0.2909 0.1636 0.0874 +35822TIP3 H162858 0.313 10.947 21.192 0.3798 -0.0186 -1.1687 +35822TIP3 H262859 0.249 10.988 21.061 -1.5521 0.7921 -0.0206 +35823TIP3 OH262860 7.340 0.680 2.285 -0.1073 0.7756 -0.2413 +35823TIP3 H162861 7.284 0.757 2.275 1.3116 1.8003 -0.6890 +35823TIP3 H262862 7.388 0.675 2.202 0.5805 0.0401 0.1970 +35824TIP3 OH262863 4.285 6.126 19.854 -0.3925 0.3150 0.0717 +35824TIP3 H162864 4.355 6.079 19.808 0.0415 0.5983 0.4384 +35824TIP3 H262865 4.207 6.111 19.801 0.2940 1.4684 -1.3217 +35825TIP3 OH262866 9.543 1.617 20.597 -0.6042 0.4361 -0.1307 +35825TIP3 H162867 9.571 1.707 20.613 -1.4809 0.6752 0.1119 +35825TIP3 H262868 9.456 1.626 20.558 0.0941 -0.2307 -2.0055 +35826TIP3 OH262869 3.585 9.402 21.931 -0.0268 0.5964 -0.2086 +35826TIP3 H162870 3.506 9.362 21.894 1.0681 -1.2704 -0.6406 +35826TIP3 H262871 3.653 9.385 21.866 0.7153 2.4316 0.0211 +35827TIP3 OH262872 3.764 0.945 1.792 0.3170 0.6458 -0.0943 +35827TIP3 H162873 3.723 1.012 1.846 1.1718 1.1414 -0.0512 +35827TIP3 H262874 3.713 0.866 1.809 -0.4156 1.1748 0.2035 +35828TIP3 OH262875 1.293 0.162 2.328 -0.4592 -0.1654 0.4720 +35828TIP3 H162876 1.200 0.152 2.348 -0.5029 0.3538 0.5438 +35828TIP3 H262877 1.295 0.184 2.234 -0.3018 -1.8055 0.0518 +35829TIP3 OH262878 4.105 5.097 19.132 0.2592 -0.7040 0.1229 +35829TIP3 H162879 4.171 5.039 19.169 2.0971 1.0682 -0.2009 +35829TIP3 H262880 4.136 5.114 19.043 0.0935 1.1693 0.3815 +35830TIP3 OH262881 2.461 8.890 3.344 0.2280 -0.2995 -0.1918 +35830TIP3 H162882 2.429 8.833 3.413 1.1324 -1.6087 -0.7978 +35830TIP3 H262883 2.540 8.846 3.312 0.3780 0.7785 -1.3787 +35831TIP3 OH262884 10.366 9.324 20.338 -0.1474 0.2822 -0.0878 +35831TIP3 H162885 10.436 9.285 20.390 0.4411 0.2260 -0.9128 +35831TIP3 H262886 10.293 9.262 20.344 -0.5715 0.9016 1.7599 +35832TIP3 OH262887 10.179 11.104 1.538 -0.3862 -0.3764 -0.0228 +35832TIP3 H162888 10.157 11.197 1.543 0.6257 -0.1729 1.9183 +35832TIP3 H262889 10.114 11.067 1.480 -0.5485 1.6198 -1.2180 +35833TIP3 OH262890 2.129 7.085 1.185 0.2283 -0.0041 -0.2983 +35833TIP3 H162891 2.164 7.164 1.146 -0.3426 0.4096 0.0146 +35833TIP3 H262892 2.056 7.115 1.240 -1.0428 -0.8859 -1.4222 +35834TIP3 OH262893 6.604 4.749 20.821 0.1382 0.2090 0.6067 +35834TIP3 H162894 6.588 4.733 20.728 -0.9196 0.3838 0.7467 +35834TIP3 H262895 6.549 4.825 20.842 1.8381 1.3987 0.9357 +35835TIP3 OH262896 4.414 1.984 21.291 -0.4410 0.1104 0.2680 +35835TIP3 H162897 4.458 2.069 21.288 -2.0617 1.0922 2.1714 +35835TIP3 H262898 4.380 1.972 21.202 3.0010 -0.4575 -1.1595 +35836TIP3 OH262899 3.120 3.534 21.132 -0.0908 0.0967 -0.3552 +35836TIP3 H162900 3.205 3.557 21.095 -0.7977 1.4484 -1.2398 +35836TIP3 H262901 3.057 3.587 21.082 -1.3641 -0.1793 0.8790 +35837TIP3 OH262902 3.820 10.296 23.183 -0.2052 -0.1356 0.3561 +35837TIP3 H162903 3.850 10.354 23.253 3.0159 -0.5215 -0.5555 +35837TIP3 H262904 3.892 10.235 23.169 -1.9904 -2.0523 -1.2477 +35838TIP3 OH262905 6.223 10.591 21.290 0.1117 0.2080 -0.0836 +35838TIP3 H162906 6.176 10.631 21.217 -0.3156 -1.0247 -0.5134 +35838TIP3 H262907 6.159 10.588 21.361 -0.6108 -1.6898 -0.7421 +35839TIP3 OH262908 9.765 1.478 1.409 -0.3276 -0.3922 -0.6629 +35839TIP3 H162909 9.795 1.488 1.499 2.3066 -1.7626 -1.2701 +35839TIP3 H262910 9.804 1.395 1.380 1.7154 1.5046 -4.0212 +35840TIP3 OH262911 8.021 8.324 20.701 0.1151 -0.4242 0.2256 +35840TIP3 H162912 8.009 8.332 20.607 -0.5788 1.0848 0.4203 +35840TIP3 H262913 8.116 8.322 20.713 0.2131 -1.4719 -0.5379 +35841TIP3 OH262914 2.232 7.479 1.420 0.4004 0.0948 -0.4404 +35841TIP3 H162915 2.172 7.500 1.348 1.8874 0.7841 -1.5334 +35841TIP3 H262916 2.236 7.558 1.473 1.0853 0.3942 -0.9292 +35842TIP3 OH262917 11.519 1.590 2.280 0.2163 0.0149 0.0265 +35842TIP3 H162918 11.549 1.563 2.194 -0.2357 -0.2253 -0.0618 +35842TIP3 H262919 11.572 1.667 2.301 -0.6367 0.9445 -1.0868 +35843TIP3 OH262920 11.288 11.671 21.841 0.3810 0.2614 -0.0338 +35843TIP3 H162921 11.268 11.647 21.750 2.3283 0.4143 -0.5597 +35843TIP3 H262922 11.222 11.735 21.864 1.4783 2.4251 -2.3890 +35844TIP3 OH262923 8.618 3.408 0.416 -0.3216 0.1589 -0.0377 +35844TIP3 H162924 8.601 3.497 0.448 1.6001 -0.5142 3.3229 +35844TIP3 H262925 8.697 3.417 0.362 0.0620 0.5036 0.5602 +35845TIP3 OH262926 2.305 11.269 20.345 0.0383 0.1111 -0.6080 +35845TIP3 H162927 2.307 11.179 20.313 0.2548 -0.2833 0.4655 +35845TIP3 H262928 2.291 11.322 20.267 0.0896 -0.8401 -1.2799 +35846TIP3 OH262929 10.669 8.595 22.668 -0.0705 -0.6641 -0.1137 +35846TIP3 H162930 10.763 8.591 22.686 -0.3570 0.4006 1.9675 +35846TIP3 H262931 10.648 8.689 22.675 -1.3443 -0.9262 -0.1977 +35847TIP3 OH262932 4.554 7.672 20.304 -0.1102 0.1785 -0.4209 +35847TIP3 H162933 4.459 7.673 20.291 -0.1081 -0.7306 -0.5534 +35847TIP3 H262934 4.590 7.680 20.216 -0.0852 -1.4254 -0.5911 +35848TIP3 OH262935 7.144 9.483 2.603 -0.7653 -0.1780 0.0289 +35848TIP3 H162936 7.234 9.461 2.627 -0.5636 1.3491 0.7598 +35848TIP3 H262937 7.112 9.536 2.675 -0.9163 2.6040 -1.9323 +35849TIP3 OH262938 8.662 10.714 2.503 0.6609 -0.1589 -0.1152 +35849TIP3 H162939 8.672 10.760 2.420 0.1647 0.1198 -0.0231 +35849TIP3 H262940 8.696 10.626 2.486 -1.7476 -0.9343 -1.3742 +35850TIP3 OH262941 1.035 2.072 19.810 0.2712 0.2334 0.2150 +35850TIP3 H162942 0.986 2.043 19.733 0.1910 -0.3138 0.4701 +35850TIP3 H262943 1.042 2.167 19.800 1.0530 0.0727 -0.9324 +35851TIP3 OH262944 0.694 2.365 21.714 -0.0194 0.0249 -0.1538 +35851TIP3 H162945 0.776 2.338 21.754 0.6080 0.0309 -1.4001 +35851TIP3 H262946 0.638 2.390 21.788 1.9106 2.3763 0.6168 +35852TIP3 OH262947 1.815 10.257 2.005 -0.2975 0.0829 0.3002 +35852TIP3 H162948 1.872 10.256 1.928 -0.6576 0.4356 0.0224 +35852TIP3 H262949 1.871 10.288 2.076 -0.5355 2.1491 -0.3241 +35853TIP3 OH262950 7.082 2.566 20.548 -0.3166 0.1649 0.2449 +35853TIP3 H162951 7.119 2.653 20.537 -1.2272 0.7007 1.1964 +35853TIP3 H262952 7.111 2.517 20.471 1.2619 0.9193 0.3163 +35854TIP3 OH262953 3.787 4.342 0.708 0.0902 0.2304 -0.0468 +35854TIP3 H162954 3.694 4.328 0.696 0.2378 0.9660 -2.7803 +35854TIP3 H262955 3.827 4.256 0.696 -0.1432 0.1631 -0.3318 +35855TIP3 OH262956 11.404 4.877 2.532 0.0297 -0.1938 0.1545 +35855TIP3 H162957 11.410 4.834 2.447 -0.1713 2.1688 -1.1538 +35855TIP3 H262958 11.325 4.931 2.525 1.4484 2.0832 0.7757 +35856TIP3 OH262959 5.252 0.302 20.894 -0.3808 0.4533 -0.2309 +35856TIP3 H162960 5.264 0.379 20.837 2.9236 0.7062 0.6130 +35856TIP3 H262961 5.287 0.229 20.843 0.7093 0.3385 0.6409 +35857TIP3 OH262962 4.246 9.122 23.049 -0.6045 0.3478 -0.1168 +35857TIP3 H162963 4.171 9.106 22.991 0.1065 -1.0793 -0.6777 +35857TIP3 H262964 4.260 9.039 23.093 1.9959 -0.1153 -1.6342 +35858TIP3 OH262965 8.202 8.203 22.905 0.0041 0.2294 0.4521 +35858TIP3 H162966 8.122 8.240 22.866 0.0899 -1.9029 -2.0063 +35858TIP3 H262967 8.259 8.279 22.918 -1.0580 1.3813 -1.2114 +35859TIP3 OH262968 8.506 8.905 21.468 -0.2212 0.1656 -0.1639 +35859TIP3 H162969 8.447 8.945 21.532 -0.2666 2.6323 -1.6499 +35859TIP3 H262970 8.448 8.867 21.402 -0.1443 -0.1429 -0.0582 +35860TIP3 OH262971 4.008 0.468 21.454 0.1980 -0.5801 -0.3033 +35860TIP3 H162972 4.003 0.374 21.438 1.1790 -0.9691 1.3987 +35860TIP3 H262973 4.021 0.476 21.548 2.0770 1.1874 -0.6345 +35861TIP3 OH262974 3.831 5.828 4.379 -0.2286 0.3711 -0.0945 +35861TIP3 H162975 3.745 5.869 4.369 -0.5223 -0.4512 -1.0755 +35861TIP3 H262976 3.820 5.769 4.454 -0.1916 1.0433 0.4609 +35862TIP3 OH262977 6.335 5.114 0.248 -0.0075 0.1454 0.1086 +35862TIP3 H162978 6.399 5.108 0.319 0.8561 -1.1383 -0.7362 +35862TIP3 H262979 6.386 5.099 0.168 -1.3605 -1.0724 -0.5813 +35863TIP3 OH262980 0.269 0.614 22.543 0.5448 -0.2296 -0.0039 +35863TIP3 H162981 0.259 0.706 22.518 -0.5302 -0.4253 -0.3320 +35863TIP3 H262982 0.317 0.575 22.469 0.9382 0.0457 0.1029 +35864TIP3 OH262983 9.462 2.616 22.574 0.6493 -0.0209 -0.4429 +35864TIP3 H162984 9.473 2.529 22.613 1.3481 0.5573 0.6948 +35864TIP3 H262985 9.498 2.676 22.639 1.0020 1.0582 -1.6073 +35865TIP3 OH262986 8.074 10.803 1.123 0.2901 -0.7248 -0.3661 +35865TIP3 H162987 8.147 10.852 1.161 0.3057 -1.4435 0.5582 +35865TIP3 H262988 8.034 10.864 1.061 1.9106 -0.4529 -1.1988 +35866TIP3 OH262989 2.826 6.968 3.509 -0.0495 -0.4972 0.3085 +35866TIP3 H162990 2.845 6.997 3.598 -0.9047 -1.0644 0.6870 +35866TIP3 H262991 2.772 6.890 3.520 1.0887 -1.4587 -0.6965 +35867TIP3 OH262992 10.198 5.518 20.588 0.4977 0.0624 -0.6932 +35867TIP3 H162993 10.153 5.492 20.669 -0.0780 -0.1735 -1.0882 +35867TIP3 H262994 10.194 5.614 20.588 -1.0290 0.0129 -1.2951 +35868TIP3 OH262995 1.418 1.152 21.172 -0.0082 0.0327 0.6813 +35868TIP3 H162996 1.336 1.117 21.205 -0.1948 -0.1148 0.0846 +35868TIP3 H262997 1.485 1.114 21.229 -0.0739 -2.4726 -0.7571 +35869TIP3 OH262998 5.558 8.148 1.100 -0.8525 0.1815 0.1421 +35869TIP3 H162999 5.581 8.228 1.051 0.0553 -2.0472 -3.4883 +35869TIP3 H263000 5.473 8.122 1.064 -1.3894 -0.2274 1.6613 +35870TIP3 OH263001 2.832 4.409 20.879 0.7185 0.1002 -0.6702 +35870TIP3 H163002 2.741 4.383 20.886 1.3590 -1.9913 0.7051 +35870TIP3 H263003 2.829 4.500 20.848 -1.8445 0.6199 0.8277 +35871TIP3 OH263004 2.979 6.670 21.428 0.3355 -0.4280 -0.5152 +35871TIP3 H163005 2.923 6.737 21.469 1.2506 0.9119 -1.3589 +35871TIP3 H263006 2.917 6.610 21.386 -0.5307 -0.4808 0.7898 +35872TIP3 OH263007 3.409 0.152 0.006 0.5590 -0.1961 -0.7578 +35872TIP3 H163008 3.371 0.112 0.084 2.1158 0.1249 0.2238 +35872TIP3 H263009 3.340 0.149 -0.059 -1.0682 0.2163 0.8701 +35873TIP3 OH263010 4.617 5.320 3.545 -0.4074 0.4977 0.1514 +35873TIP3 H163011 4.584 5.322 3.635 1.8335 0.4650 1.0353 +35873TIP3 H263012 4.613 5.228 3.519 3.5918 -0.4823 2.1915 +35874TIP3 OH263013 10.438 1.839 21.510 -0.0094 -0.2412 0.4003 +35874TIP3 H163014 10.470 1.928 21.523 -1.3091 0.5512 -1.2964 +35874TIP3 H263015 10.475 1.813 21.426 -0.5735 -0.8475 0.3356 +35875TIP3 OH263016 5.855 11.604 22.920 -0.3512 0.5533 -0.8114 +35875TIP3 H163017 5.847 11.528 22.863 1.3256 0.0177 -0.3877 +35875TIP3 H263018 5.867 11.678 22.860 -0.9063 0.3405 -1.1910 +35876TIP3 OH263019 9.317 10.872 20.265 0.1228 0.5508 -0.5408 +35876TIP3 H163020 9.253 10.908 20.327 -1.6762 0.0819 -2.0406 +35876TIP3 H263021 9.346 10.947 20.214 0.6623 0.7344 0.0228 +35877TIP3 OH263022 7.281 2.961 1.137 0.6733 -0.5664 0.4810 +35877TIP3 H163023 7.199 2.963 1.185 -0.1384 1.8553 -0.8492 +35877TIP3 H263024 7.335 3.029 1.178 0.6791 0.2245 -0.7940 +35878TIP3 OH263025 5.365 5.781 3.738 0.1250 -0.0280 -0.1030 +35878TIP3 H163026 5.409 5.847 3.684 -2.5009 1.9484 -0.0771 +35878TIP3 H263027 5.368 5.817 3.827 -0.8049 -0.2127 0.0177 +35879TIP3 OH263028 2.950 7.233 20.731 0.2834 0.3339 -0.1040 +35879TIP3 H163029 3.031 7.244 20.780 0.3855 -0.2321 -0.1406 +35879TIP3 H263030 2.884 7.278 20.784 0.7401 1.4043 -0.4315 +35880TIP3 OH263031 4.298 10.513 22.490 -0.5083 -0.4819 -0.1711 +35880TIP3 H163032 4.216 10.530 22.444 -1.1660 -1.0152 0.7639 +35880TIP3 H263033 4.330 10.600 22.515 -2.4378 -0.3664 2.2166 +35881TIP3 OH263034 9.764 11.290 1.423 -0.1410 -0.0002 0.4769 +35881TIP3 H163035 9.695 11.355 1.431 -0.6630 -0.5999 0.9518 +35881TIP3 H263036 9.788 11.270 1.514 -0.4404 -0.9411 0.3607 +35882TIP3 OH263037 0.707 11.412 2.474 0.5507 0.9776 -0.0699 +35882TIP3 H163038 0.754 11.337 2.438 1.3593 1.4947 -0.1245 +35882TIP3 H263039 0.775 11.464 2.516 -0.4012 0.2534 2.5130 +35883TIP3 OH263040 10.931 6.561 19.720 0.3197 -0.2453 0.6741 +35883TIP3 H163041 10.967 6.582 19.806 -0.0682 -0.4792 0.9007 +35883TIP3 H263042 10.841 6.533 19.739 0.6661 -1.6479 0.3483 +35884TIP3 OH263043 11.645 11.070 4.034 0.2319 -0.3825 -0.0427 +35884TIP3 H163044 11.553 11.081 4.013 -0.1830 -0.5754 1.5584 +35884TIP3 H263045 11.685 11.040 3.953 -1.5241 -2.4714 -0.2175 +35885TIP3 OH263046 5.603 2.011 22.885 -0.2044 0.0442 -0.1932 +35885TIP3 H163047 5.696 2.016 22.905 -0.0101 -1.8310 -0.4425 +35885TIP3 H263048 5.598 2.018 22.789 -0.4277 1.0355 -0.1257 +35886TIP3 OH263049 9.985 10.569 0.634 0.1674 -0.3617 0.2202 +35886TIP3 H163050 9.980 10.649 0.582 -0.5441 -1.5422 -1.6269 +35886TIP3 H263051 10.070 10.574 0.678 1.0639 0.4433 -1.5156 +35887TIP3 OH263052 8.019 11.571 1.241 -0.4045 -0.7793 -0.5762 +35887TIP3 H163053 8.012 11.560 1.335 -1.9258 -0.4464 -0.6192 +35887TIP3 H263054 8.050 11.661 1.229 -1.7236 -0.2794 -0.3890 +35888TIP3 OH263055 9.552 10.185 2.519 0.7248 0.1516 -0.0022 +35888TIP3 H163056 9.488 10.196 2.589 -0.4893 3.7790 -1.4239 +35888TIP3 H263057 9.637 10.191 2.562 0.0119 1.5242 1.2834 +35889TIP3 OH263058 3.819 11.299 23.059 -0.0689 -0.8087 -0.4316 +35889TIP3 H163059 3.740 11.277 23.108 -0.4621 0.8579 -0.2485 +35889TIP3 H263060 3.816 11.394 23.051 2.1586 -0.6621 -0.0256 +35890TIP3 OH263061 3.438 4.136 1.286 -0.4591 0.1349 -0.0236 +35890TIP3 H163062 3.492 4.058 1.277 2.5326 2.1493 -1.2241 +35890TIP3 H263063 3.475 4.181 1.362 -1.8332 0.6379 0.3774 +35891TIP3 OH263064 6.828 7.815 2.796 0.6617 -0.0928 0.8567 +35891TIP3 H163065 6.785 7.852 2.719 0.8580 -0.6896 0.4534 +35891TIP3 H263066 6.896 7.879 2.818 -0.7499 1.1251 1.8260 +35892TIP3 OH263067 1.814 5.991 20.972 0.2102 -0.7948 -0.7932 +35892TIP3 H163068 1.745 5.968 20.910 -0.0996 -1.0213 -0.3668 +35892TIP3 H263069 1.892 5.948 20.937 0.4008 0.3928 -1.8970 +35893TIP3 OH263070 1.187 2.923 21.780 -0.7849 0.2532 0.2104 +35893TIP3 H163071 1.222 3.011 21.762 -0.0943 0.2759 1.5555 +35893TIP3 H263072 1.099 2.939 21.813 -0.9784 0.3774 -0.3504 +35894TIP3 OH263073 10.594 3.495 2.261 -0.7674 0.5849 0.5007 +35894TIP3 H163074 10.643 3.494 2.343 0.6201 -1.4422 -0.2832 +35894TIP3 H263075 10.505 3.468 2.286 -0.8513 1.7281 1.5482 +35895TIP3 OH263076 0.318 1.754 21.147 0.3700 0.9530 0.0173 +35895TIP3 H163077 0.388 1.721 21.091 0.5178 1.4017 -0.0608 +35895TIP3 H263078 0.362 1.782 21.227 0.1491 0.2321 0.4010 +35896TIP3 OH263079 9.412 5.424 3.325 0.6599 0.1015 -0.5564 +35896TIP3 H163080 9.338 5.476 3.356 0.4126 -1.5085 1.8057 +35896TIP3 H263081 9.376 5.337 3.309 2.0126 -0.8194 0.9827 +35897TIP3 OH263082 10.794 9.354 22.432 0.0422 -0.1714 0.5630 +35897TIP3 H163083 10.708 9.315 22.451 -0.6915 1.2634 0.3515 +35897TIP3 H263084 10.778 9.448 22.433 1.5178 0.1106 -0.0173 +35898TIP3 OH263085 1.272 7.753 1.817 0.4670 0.1794 -0.0639 +35898TIP3 H163086 1.190 7.797 1.840 0.0762 -0.9595 0.8181 +35898TIP3 H263087 1.249 7.660 1.814 1.5939 -0.1030 -0.4512 +35899TIP3 OH263088 8.524 3.294 2.153 -0.2694 -0.0142 -0.3639 +35899TIP3 H163089 8.481 3.226 2.205 -0.7720 0.0689 -0.6762 +35899TIP3 H263090 8.596 3.324 2.210 0.0461 -0.8945 -0.2722 +35900TIP3 OH263091 6.190 6.718 2.096 0.3467 -0.0415 -0.3556 +35900TIP3 H163092 6.279 6.689 2.075 -0.0031 -0.7329 -0.9368 +35900TIP3 H263093 6.163 6.663 2.169 -0.2176 -1.0405 -1.2841 +35901TIP3 OH263094 3.740 10.250 1.222 1.0874 -0.2513 -0.0506 +35901TIP3 H163095 3.832 10.273 1.211 0.6808 0.8985 -1.4066 +35901TIP3 H263096 3.707 10.313 1.286 1.1591 -0.4443 0.1778 +35902TIP3 OH263097 6.030 7.333 21.939 0.0489 0.3623 0.3738 +35902TIP3 H163098 6.091 7.371 21.876 1.3669 -0.4421 1.1323 +35902TIP3 H263099 6.066 7.356 22.025 -0.1976 -0.8940 0.8303 +35903TIP3 OH263100 8.142 5.467 3.839 -0.2196 -0.3921 0.5080 +35903TIP3 H163101 8.074 5.413 3.879 -0.1265 -0.2530 0.8557 +35903TIP3 H263102 8.133 5.451 3.745 -0.7833 -0.3193 0.5438 +35904TIP3 OH263103 8.714 8.026 0.307 -0.4153 -0.3029 -0.3290 +35904TIP3 H163104 8.682 7.958 0.249 0.0555 -0.4471 -0.4264 +35904TIP3 H263105 8.677 8.107 0.273 -2.4422 -0.6837 0.8228 +35905TIP3 OH263106 3.588 8.056 1.030 -0.0723 0.7819 0.4006 +35905TIP3 H163107 3.523 8.106 0.979 0.4709 1.5155 0.4220 +35905TIP3 H263108 3.659 8.118 1.045 -0.8275 1.0643 3.3262 +35906TIP3 OH263109 4.033 8.552 4.175 -0.7280 -0.0253 -0.3526 +35906TIP3 H163110 4.030 8.548 4.079 -1.9952 1.0471 -0.3799 +35906TIP3 H263111 4.072 8.468 4.201 -0.4741 -0.3841 -1.7893 +35907TIP3 OH263112 3.483 7.665 22.337 0.1363 0.0245 0.6745 +35907TIP3 H163113 3.550 7.708 22.390 3.1561 -1.1809 -1.8460 +35907TIP3 H263114 3.493 7.703 22.250 -1.5129 -1.2412 -0.1263 +35908TIP3 OH263115 2.224 3.877 2.480 0.2328 0.4362 0.3497 +35908TIP3 H163116 2.184 3.793 2.504 -1.7138 1.4263 0.8168 +35908TIP3 H263117 2.219 3.881 2.385 0.4942 -0.0416 0.3159 +35909TIP3 OH263118 5.670 5.683 2.965 -0.1226 -0.1829 -0.3463 +35909TIP3 H163119 5.757 5.695 2.929 -0.7387 -1.0729 -2.2105 +35909TIP3 H263120 5.619 5.755 2.928 -0.4058 -0.1868 0.0263 +35910TIP3 OH263121 2.526 7.384 19.567 -0.3843 0.6854 -0.0592 +35910TIP3 H163122 2.523 7.475 19.539 1.1242 1.0970 1.0290 +35910TIP3 H263123 2.500 7.386 19.659 -0.1592 0.0282 0.0211 +35911TIP3 OH263124 9.809 7.677 20.236 0.2648 -0.2725 -0.4339 +35911TIP3 H163125 9.894 7.633 20.245 1.1076 1.1453 -1.0627 +35911TIP3 H263126 9.785 7.665 20.144 0.5799 0.6501 -0.6538 +35912TIP3 OH263127 4.626 11.448 2.628 -0.2247 0.0668 0.9013 +35912TIP3 H163128 4.686 11.380 2.658 0.3275 -0.1876 -0.6545 +35912TIP3 H263129 4.659 11.529 2.665 0.9289 -0.1149 0.3062 +35913TIP3 OH263130 3.935 8.133 1.746 -0.7976 -0.4965 0.1835 +35913TIP3 H163131 3.848 8.140 1.707 -0.7701 -1.3710 -0.0620 +35913TIP3 H263132 3.967 8.047 1.717 1.0114 0.6731 -1.5118 +35914TIP3 OH263133 5.390 10.253 0.726 -0.2818 -0.0341 0.2595 +35914TIP3 H163134 5.418 10.185 0.665 -0.2239 -1.3442 1.6845 +35914TIP3 H263135 5.329 10.307 0.676 1.5145 0.3650 -1.6429 +35915TIP3 OH263136 6.491 10.777 21.173 0.3535 0.6193 -0.6316 +35915TIP3 H163137 6.421 10.721 21.141 0.0573 0.3418 0.4519 +35915TIP3 H263138 6.568 10.720 21.175 0.0790 0.2617 0.3565 +35916TIP3 OH263139 1.636 8.926 3.602 0.0772 -0.1992 -0.4700 +35916TIP3 H163140 1.712 8.900 3.655 1.3289 1.2627 -1.4510 +35916TIP3 H263141 1.571 8.955 3.665 1.2228 0.7038 0.3357 +35917TIP3 OH263142 9.689 6.523 23.216 0.3136 0.6144 0.3327 +35917TIP3 H163143 9.686 6.448 23.156 1.1628 0.4691 0.4625 +35917TIP3 H263144 9.776 6.519 23.255 0.0581 1.1781 0.9798 +35918TIP3 OH263145 0.405 10.486 3.477 -0.2305 -0.1560 0.7823 +35918TIP3 H163146 0.464 10.449 3.412 -1.1538 -0.0013 -0.1701 +35918TIP3 H263147 0.366 10.562 3.434 -0.9780 -0.1474 1.4535 +35919TIP3 OH263148 3.568 6.003 20.812 0.2306 0.2673 -0.2063 +35919TIP3 H163149 3.482 6.038 20.835 -0.3899 -0.7116 -0.9485 +35919TIP3 H263150 3.611 6.073 20.764 -1.2897 -0.1875 -2.3553 +35920TIP3 OH263151 9.590 1.099 2.232 0.3211 0.5491 -0.9125 +35920TIP3 H163152 9.647 1.042 2.180 1.4996 -1.0244 1.9012 +35920TIP3 H263153 9.534 1.039 2.280 0.1830 1.8515 0.6313 +35921TIP3 OH263154 9.726 11.489 2.464 -0.1650 0.0553 -0.2123 +35921TIP3 H163155 9.697 11.567 2.417 -1.1588 -0.4446 -0.4377 +35921TIP3 H263156 9.661 11.422 2.444 0.5470 -0.7744 0.1716 +35922TIP3 OH263157 4.965 9.406 22.888 0.6479 -0.3683 0.1161 +35922TIP3 H163158 5.016 9.436 22.814 -0.1086 0.2831 -0.1525 +35922TIP3 H263159 4.951 9.484 22.942 -2.5575 0.2287 -1.3189 +35923TIP3 OH263160 1.432 0.981 22.270 0.1362 0.4200 -0.0393 +35923TIP3 H163161 1.463 0.925 22.199 0.6854 0.4144 0.2010 +35923TIP3 H263162 1.342 1.003 22.245 0.0319 -0.2824 -0.3044 +35924TIP3 OH263163 3.089 10.653 22.451 -0.0328 0.1168 0.5094 +35924TIP3 H163164 3.056 10.578 22.400 0.6597 0.3476 -0.3080 +35924TIP3 H263165 3.093 10.621 22.541 -4.1714 0.6164 1.0698 +35925TIP3 OH263166 7.730 7.193 23.378 0.1058 0.5989 0.1230 +35925TIP3 H163167 7.819 7.227 23.385 -0.1631 1.2632 0.4915 +35925TIP3 H263168 7.674 7.268 23.399 -0.5742 0.4359 -0.9982 +35926TIP3 OH263169 8.845 1.403 21.873 0.2217 -0.0798 0.1900 +35926TIP3 H163170 8.902 1.473 21.905 -0.7103 0.0981 1.5795 +35926TIP3 H263171 8.785 1.447 21.812 -0.9813 0.6105 1.7715 +35927TIP3 OH263172 10.388 9.580 21.529 0.3338 -0.3234 0.1006 +35927TIP3 H163173 10.448 9.522 21.576 0.1570 -0.7019 -0.1402 +35927TIP3 H263174 10.318 9.522 21.498 -0.0301 0.0752 0.1711 +35928TIP3 OH263175 3.182 9.407 2.204 -0.8570 0.6392 -0.0656 +35928TIP3 H163176 3.133 9.406 2.286 0.0930 1.8555 0.5468 +35928TIP3 H263177 3.117 9.432 2.138 -1.8457 -1.2709 0.1193 +35929TIP3 OH263178 9.588 7.998 3.367 -0.2587 -0.0360 0.2408 +35929TIP3 H163179 9.554 8.031 3.450 -0.3042 -1.6579 0.8904 +35929TIP3 H263180 9.567 8.067 3.303 -1.6100 0.5428 1.2714 +35930TIP3 OH263181 5.078 6.741 21.738 0.1747 0.3962 0.3420 +35930TIP3 H163182 5.003 6.691 21.772 0.7797 -0.4082 0.5301 +35930TIP3 H263183 5.121 6.681 21.678 0.0674 1.2342 -0.5952 +35931TIP3 OH263184 4.595 10.310 2.116 -0.3903 0.2572 -0.4422 +35931TIP3 H163185 4.515 10.257 2.118 -0.4334 0.2980 -0.8891 +35931TIP3 H263186 4.563 10.400 2.114 -0.3155 0.3978 1.7979 +35932TIP3 OH263187 2.128 6.120 1.774 0.0642 -0.0595 -0.3210 +35932TIP3 H163188 2.132 6.178 1.698 0.9739 -0.4572 -0.5999 +35932TIP3 H263189 2.048 6.145 1.820 -1.1634 -0.6328 -2.0619 +35933TIP3 OH263190 6.182 4.111 2.820 -0.3549 0.1438 0.6824 +35933TIP3 H163191 6.095 4.136 2.789 -0.1246 -0.3705 -0.4252 +35933TIP3 H263192 6.168 4.028 2.866 -0.5264 0.3654 1.0432 +35934TIP3 OH263193 9.801 0.977 0.895 0.2174 0.5091 0.4356 +35934TIP3 H163194 9.832 0.902 0.947 0.4159 1.1034 1.1849 +35934TIP3 H263195 9.808 1.052 0.954 0.7512 1.2654 -0.5586 +35935TIP3 OH263196 8.906 7.445 22.350 -0.2177 -0.3218 0.5096 +35935TIP3 H163197 8.929 7.536 22.371 2.0222 -1.1410 2.0185 +35935TIP3 H263198 8.977 7.393 22.389 -2.2319 -2.8365 1.0829 +35936TIP3 OH263199 4.358 6.715 23.502 0.2155 0.2040 0.9393 +35936TIP3 H163200 4.341 6.775 23.429 1.8072 -0.2341 0.1589 +35936TIP3 H263201 4.271 6.693 23.536 -0.4471 2.3058 0.7443 +35937TIP3 OH263202 6.252 9.646 21.458 -0.5423 -0.1576 -0.0748 +35937TIP3 H163203 6.244 9.564 21.506 -1.2069 -0.1029 -0.0843 +35937TIP3 H263204 6.167 9.659 21.417 -0.7286 0.9693 0.6166 +35938TIP3 OH263205 0.908 2.418 1.365 0.8672 -0.4435 0.2472 +35938TIP3 H163206 0.827 2.428 1.315 0.7030 -0.7060 0.4541 +35938TIP3 H263207 0.964 2.490 1.336 0.6107 -0.3421 0.0031 +35939TIP3 OH263208 4.192 8.133 0.920 -0.5995 -0.0640 -0.1739 +35939TIP3 H163209 4.176 8.120 0.826 1.0328 0.9239 -0.6195 +35939TIP3 H263210 4.249 8.061 0.945 -0.3650 0.1413 -0.1227 +35940TIP3 OH263211 8.863 3.637 20.157 -0.0245 0.1834 -0.2771 +35940TIP3 H163212 8.956 3.617 20.169 -0.4157 -1.6454 -0.1167 +35940TIP3 H263213 8.859 3.683 20.073 0.7392 -2.1063 -1.6386 +35941TIP3 OH263214 4.330 10.635 21.832 -0.8841 -0.2519 -0.1237 +35941TIP3 H163215 4.299 10.574 21.899 0.4553 0.3554 1.1080 +35941TIP3 H263216 4.267 10.626 21.761 -2.3578 -0.9404 1.1967 +35942TIP3 OH263217 8.389 8.408 22.813 -0.5179 0.2735 0.4055 +35942TIP3 H163218 8.340 8.476 22.767 0.2679 0.5152 -0.0959 +35942TIP3 H263219 8.410 8.343 22.745 -0.8102 -0.2113 0.7733 +35943TIP3 OH263220 10.361 7.254 19.980 -0.0919 0.2779 0.5644 +35943TIP3 H163221 10.272 7.276 19.952 0.2892 2.4289 0.9210 +35943TIP3 H263222 10.373 7.300 20.063 1.3490 -0.0213 0.5529 +35944TIP3 OH263223 9.630 10.982 0.351 0.6938 -0.7457 -0.3358 +35944TIP3 H163224 9.710 11.013 0.392 -0.2060 0.8384 0.2778 +35944TIP3 H263225 9.598 10.913 0.409 0.9054 -0.4523 0.1344 +35945TIP3 OH263226 4.948 6.209 20.296 0.4257 -0.5861 0.1368 +35945TIP3 H163227 4.908 6.164 20.370 1.8114 -0.0326 1.2591 +35945TIP3 H263228 5.005 6.143 20.256 0.0132 -0.7495 -0.2035 +35946TIP3 OH263229 4.154 7.614 2.059 0.0588 0.0994 -0.1923 +35946TIP3 H163230 4.152 7.522 2.033 1.4176 -0.0324 0.0719 +35946TIP3 H263231 4.065 7.633 2.088 -0.0438 -1.3708 0.5420 +35947TIP3 OH263232 3.850 7.498 19.288 -0.3297 0.3626 0.2713 +35947TIP3 H163233 3.813 7.431 19.344 -0.3707 1.3735 1.4926 +35947TIP3 H263234 3.859 7.456 19.202 -2.1234 -0.6145 0.5186 +35948TIP3 OH263235 6.668 7.779 22.824 0.3871 -0.1734 0.6106 +35948TIP3 H163236 6.574 7.790 22.812 0.3653 -0.0986 0.8485 +35948TIP3 H263237 6.702 7.764 22.736 -0.0553 -1.8968 0.7051 +35949TIP3 OH263238 4.134 3.341 2.669 -0.0506 -0.2619 0.0057 +35949TIP3 H163239 4.045 3.331 2.636 -0.4213 1.7762 0.2432 +35949TIP3 H263240 4.124 3.350 2.763 0.6120 -1.8440 0.2592 +35950TIP3 OH263241 7.225 1.946 20.490 0.2001 -0.0892 0.0618 +35950TIP3 H163242 7.296 1.931 20.428 1.3583 -0.0138 1.3305 +35950TIP3 H263243 7.150 1.968 20.435 0.8881 -1.1374 -1.3638 +35951TIP3 OH263244 7.943 10.462 3.583 -0.1463 0.1186 0.0938 +35951TIP3 H163245 7.992 10.423 3.511 0.7788 -1.4950 1.5084 +35951TIP3 H263246 7.909 10.387 3.632 -2.0483 1.1845 0.5101 +35952TIP3 OH263247 5.059 8.425 22.803 0.0925 -0.0461 -0.2311 +35952TIP3 H163248 5.141 8.375 22.801 0.5765 0.7459 -0.6290 +35952TIP3 H263249 5.075 8.499 22.743 -0.2765 1.0863 1.0243 +35953TIP3 OH263250 4.152 0.870 20.804 -0.3914 -0.3187 0.2240 +35953TIP3 H163251 4.100 0.950 20.800 -0.1949 -0.1246 1.3169 +35953TIP3 H263252 4.165 0.845 20.712 0.3019 1.3929 -0.1853 +35954TIP3 OH263253 3.955 6.669 0.493 -0.2987 -0.2918 0.0760 +35954TIP3 H163254 3.862 6.658 0.474 -0.6317 -0.0370 1.4299 +35954TIP3 H263255 3.968 6.625 0.577 0.7709 -0.1996 -0.0273 +35955TIP3 OH263256 7.730 10.131 1.374 -0.8906 -0.3462 0.0353 +35955TIP3 H163257 7.819 10.122 1.409 -1.2730 2.2980 1.9602 +35955TIP3 H263258 7.741 10.172 1.289 -0.2080 -1.9529 -0.6837 +35956TIP3 OH263259 4.712 8.405 0.100 -0.3387 0.2582 0.2582 +35956TIP3 H163260 4.740 8.346 0.030 0.4899 1.1656 -0.1995 +35956TIP3 H263261 4.794 8.446 0.130 -1.0799 2.5954 -0.7352 +35957TIP3 OH263262 4.589 10.811 23.487 -0.3533 0.2195 -0.1664 +35957TIP3 H163263 4.538 10.833 23.409 -1.0250 1.2263 0.5444 +35957TIP3 H263264 4.675 10.787 23.453 0.2130 3.1612 -1.1134 +35958TIP3 OH263265 2.807 3.672 22.220 -1.0871 0.1024 -0.1492 +35958TIP3 H163266 2.836 3.601 22.277 0.2926 1.3326 0.7786 +35958TIP3 H263267 2.846 3.653 22.135 2.7237 1.6458 1.0247 +35959TIP3 OH263268 5.199 0.489 1.075 0.7793 -0.0405 -0.0411 +35959TIP3 H163269 5.258 0.564 1.082 -0.2818 0.8596 -0.4985 +35959TIP3 H263270 5.118 0.517 1.118 1.2143 -1.8938 2.2305 +35960TIP3 OH263271 0.963 8.134 0.278 -0.4494 -0.1275 -0.5632 +35960TIP3 H163272 0.975 8.203 0.343 0.8055 -0.0093 -0.8921 +35960TIP3 H263273 1.018 8.062 0.309 -1.0792 -0.6667 -0.6714 +35961TIP3 OH263274 0.440 1.684 21.737 -0.1224 -0.2593 0.2128 +35961TIP3 H163275 0.529 1.679 21.701 0.2683 0.3227 1.0684 +35961TIP3 H263276 0.430 1.775 21.763 0.4937 -1.0154 3.6329 +35962TIP3 OH263277 2.428 3.329 22.633 0.3387 -0.3504 -0.2705 +35962TIP3 H163278 2.406 3.411 22.677 -3.3250 -0.1449 -2.0841 +35962TIP3 H263279 2.390 3.261 22.688 -0.0652 -0.4720 -0.6883 +35963TIP3 OH263280 2.583 9.545 0.427 0.2236 0.6491 -0.2216 +35963TIP3 H163281 2.676 9.530 0.410 -0.0086 -1.7016 0.2373 +35963TIP3 H263282 2.540 9.465 0.397 -1.2600 0.3807 2.2917 +35964TIP3 OH263283 9.592 0.207 1.653 0.0563 0.0232 -0.5499 +35964TIP3 H163284 9.498 0.219 1.639 0.3001 0.9694 -1.5646 +35964TIP3 H263285 9.599 0.126 1.703 -1.2813 -0.2193 -0.7159 +35965TIP3 OH263286 8.423 9.246 20.865 0.0820 0.0035 -0.0369 +35965TIP3 H163287 8.456 9.179 20.805 -1.1140 -1.2003 0.5968 +35965TIP3 H263288 8.499 9.269 20.919 0.2092 -1.8929 0.6627 +35966TIP3 OH263289 7.405 11.195 3.371 -0.1359 -0.2279 0.2774 +35966TIP3 H163290 7.481 11.162 3.323 0.2556 -1.0607 1.4320 +35966TIP3 H263291 7.352 11.240 3.304 1.3124 0.2958 -0.5603 +35967TIP3 OH263292 2.168 4.003 0.891 -0.8502 -0.4593 0.0473 +35967TIP3 H163293 2.095 3.952 0.856 0.7641 -2.5100 -0.5626 +35967TIP3 H263294 2.132 4.049 0.966 -2.0674 -3.9840 1.8452 +35968TIP3 OH263295 9.393 10.355 20.780 -0.4122 -0.0247 0.3304 +35968TIP3 H163296 9.327 10.418 20.811 -0.2076 -0.0746 0.8813 +35968TIP3 H263297 9.456 10.408 20.733 0.5519 0.4301 2.0448 +35969TIP3 OH263298 8.898 5.128 2.696 -0.0192 -0.3234 -0.2426 +35969TIP3 H163299 8.911 5.149 2.788 -0.8508 -1.6434 0.1923 +35969TIP3 H263300 8.951 5.050 2.681 -0.9438 -0.9046 -0.5314 +35970TIP3 OH263301 7.175 9.306 1.900 0.4155 -0.0338 -0.3192 +35970TIP3 H163302 7.207 9.396 1.896 0.4887 -0.0650 -0.4240 +35970TIP3 H263303 7.231 9.258 1.840 0.6907 -0.2423 0.0994 +35971TIP3 OH263304 4.577 5.040 4.026 0.5250 0.4140 -0.2619 +35971TIP3 H163305 4.529 5.119 4.001 -0.5100 0.0897 0.6310 +35971TIP3 H263306 4.581 5.044 4.121 -0.5285 -1.1407 -0.1042 +35972TIP3 OH263307 3.708 6.493 1.790 0.1671 0.2817 -0.0043 +35972TIP3 H163308 3.743 6.581 1.775 1.1223 0.2282 1.6443 +35972TIP3 H263309 3.627 6.491 1.740 0.7086 1.6937 -1.0159 +35973TIP3 OH263310 8.519 2.265 22.737 0.5877 0.0070 0.4377 +35973TIP3 H163311 8.541 2.184 22.784 0.7423 -0.6215 -0.6977 +35973TIP3 H263312 8.597 2.285 22.685 1.2200 1.8349 1.9397 +35974TIP3 OH263313 4.055 3.145 21.817 -0.0603 0.1098 0.2351 +35974TIP3 H163314 4.036 3.231 21.853 -0.2329 -0.7267 2.2818 +35974TIP3 H263315 4.045 3.085 21.891 2.1704 -1.4335 -0.5994 +35975TIP3 OH263316 8.880 9.923 19.999 0.0976 -0.0810 -0.3727 +35975TIP3 H163317 8.862 9.951 19.909 -0.4218 -0.0661 -0.2654 +35975TIP3 H263318 8.918 10.001 20.041 -0.4827 0.1933 -0.3350 +35976TIP3 OH263319 6.218 2.984 2.772 0.0381 0.1877 -0.3564 +35976TIP3 H163320 6.170 3.049 2.721 0.5618 1.2915 0.5251 +35976TIP3 H263321 6.149 2.929 2.812 -0.8220 3.3008 3.0027 +35977TIP3 OH263322 0.323 7.487 2.283 -0.3463 0.7133 -0.2707 +35977TIP3 H163323 0.402 7.470 2.335 1.7872 1.8615 -2.8638 +35977TIP3 H263324 0.252 7.491 2.346 1.6961 -0.1784 2.2370 +35978TIP3 OH263325 5.469 4.298 23.246 0.3401 -1.0549 -0.6305 +35978TIP3 H163326 5.438 4.289 23.156 1.2463 -3.9478 -0.7767 +35978TIP3 H263327 5.397 4.264 23.300 0.9910 -2.3457 -0.5443 +35979TIP3 OH263328 3.104 8.107 2.501 0.0299 0.1223 -0.1944 +35979TIP3 H163329 3.198 8.123 2.494 0.3179 -1.0102 0.6925 +35979TIP3 H263330 3.064 8.176 2.448 1.4335 -0.4667 -2.1769 +35980TIP3 OH263331 10.704 7.601 0.782 -0.0837 0.0600 -0.0442 +35980TIP3 H163332 10.735 7.665 0.847 -0.6981 -0.0312 0.3402 +35980TIP3 H263333 10.658 7.535 0.833 -4.1261 1.9852 -0.8059 +35981TIP3 OH263334 9.718 4.026 3.404 -0.1657 -0.5501 0.1360 +35981TIP3 H163335 9.729 3.951 3.345 -0.0043 -0.2525 -0.2120 +35981TIP3 H263336 9.675 4.093 3.351 -0.0107 -0.2752 0.3536 +35982TIP3 OH263337 7.686 0.074 0.231 0.6813 -0.0902 -0.0055 +35982TIP3 H163338 7.733 0.104 0.308 -2.0945 -0.4878 1.9901 +35982TIP3 H263339 7.594 0.093 0.249 -0.0625 0.7275 -3.6935 +35983TIP3 OH263340 2.110 7.109 23.465 0.3316 -0.2885 0.1812 +35983TIP3 H163341 2.101 7.172 23.393 -1.8607 0.5741 1.1356 +35983TIP3 H263342 2.178 7.146 23.521 -2.0762 2.3514 1.6602 +35984TIP3 OH263343 8.889 3.532 21.349 0.0515 0.2480 0.0599 +35984TIP3 H163344 8.834 3.595 21.395 -0.1895 -2.0775 3.2578 +35984TIP3 H263345 8.830 3.491 21.285 -0.6647 0.9078 0.2809 +35985TIP3 OH263346 2.672 7.091 1.785 -0.1122 -0.5141 0.1602 +35985TIP3 H163347 2.711 7.167 1.829 0.7400 -1.5336 1.2222 +35985TIP3 H263348 2.746 7.049 1.740 -0.3317 -1.4111 0.6218 +35986TIP3 OH263349 3.717 2.120 2.639 -0.3942 -0.1931 -0.4203 +35986TIP3 H163350 3.668 2.040 2.619 -1.5935 -0.1402 1.9366 +35986TIP3 H263351 3.650 2.187 2.650 0.2919 0.2483 1.3813 +35987TIP3 OH263352 6.104 2.749 0.899 -0.7537 -0.2655 0.0672 +35987TIP3 H163353 6.129 2.839 0.880 1.2049 -0.7755 0.0241 +35987TIP3 H263354 6.033 2.730 0.838 -0.4324 0.8970 -0.7027 +35988TIP3 OH263355 6.482 2.144 21.389 -0.2771 0.6560 -0.0762 +35988TIP3 H163356 6.414 2.083 21.417 -1.2472 1.4251 -0.6638 +35988TIP3 H263357 6.544 2.147 21.462 -0.3434 -0.8033 0.0668 +35989TIP3 OH263358 10.267 4.397 23.479 0.3456 0.1337 -0.0392 +35989TIP3 H163359 10.179 4.361 23.471 0.4962 -0.9837 2.4227 +35989TIP3 H263360 10.259 4.466 23.545 1.1698 0.6248 -0.4292 +35990TIP3 OH263361 7.606 5.430 1.776 -0.3704 -0.1788 0.1890 +35990TIP3 H163362 7.698 5.458 1.775 0.2704 -1.6846 3.1199 +35990TIP3 H263363 7.558 5.507 1.806 0.3254 -0.0568 1.0420 +35991TIP3 OH263364 3.369 8.721 22.974 -0.4663 0.1853 -0.0672 +35991TIP3 H163365 3.453 8.729 22.929 -0.1638 -1.4036 0.1635 +35991TIP3 H263366 3.308 8.770 22.918 0.0318 -1.1073 -1.8376 +35992TIP3 OH263367 10.934 8.162 2.198 0.1465 -0.5242 0.3055 +35992TIP3 H163368 11.006 8.110 2.234 -0.0010 -0.7891 0.2186 +35992TIP3 H263369 10.911 8.223 2.268 -0.6309 -1.5273 0.9557 +35993TIP3 OH263370 10.125 3.796 22.412 0.3511 -0.3001 0.1940 +35993TIP3 H163371 10.069 3.787 22.490 -1.7347 2.0109 -0.8805 +35993TIP3 H263372 10.064 3.815 22.341 2.4153 1.6376 -1.2185 +35994TIP3 OH263373 0.380 7.817 20.631 -0.3634 0.0374 -0.5643 +35994TIP3 H163374 0.343 7.729 20.636 -0.2773 0.0049 -0.4920 +35994TIP3 H263375 0.315 7.873 20.675 0.6276 -0.3295 1.4691 +35995TIP3 OH263376 2.136 11.072 2.846 -0.1433 0.5568 -0.4078 +35995TIP3 H163377 2.078 10.997 2.837 0.9473 -0.3268 -0.2648 +35995TIP3 H263378 2.155 11.076 2.940 1.8706 -0.6305 -0.7151 +35996TIP3 OH263379 9.844 1.238 20.568 -0.1381 0.4149 0.0197 +35996TIP3 H163380 9.939 1.235 20.558 0.0271 -0.2685 1.4276 +35996TIP3 H263381 9.818 1.320 20.527 0.5057 -1.2044 -4.1480 +35997TIP3 OH263382 2.898 1.997 22.518 0.0892 0.3467 -0.0147 +35997TIP3 H163383 2.894 1.961 22.606 -0.1207 0.2086 -0.0795 +35997TIP3 H263384 2.979 1.960 22.481 0.1628 0.3838 0.1102 +35998TIP3 OH263385 6.055 1.336 21.985 -0.2584 0.1905 -0.3264 +35998TIP3 H163386 6.100 1.292 22.058 0.2414 1.1078 -0.0641 +35998TIP3 H263387 5.969 1.294 21.981 -0.2018 -0.0422 0.6357 +35999TIP3 OH263388 4.492 10.770 0.167 -0.1259 -0.1594 -0.2740 +35999TIP3 H163389 4.499 10.845 0.225 1.8064 -1.3784 1.2237 +35999TIP3 H263390 4.547 10.793 0.091 0.3341 0.0133 0.1080 +36000TIP3 OH263391 4.419 4.991 19.041 0.7874 0.1495 -0.6045 +36000TIP3 H163392 4.502 4.947 19.063 0.5561 -0.8874 -1.7198 +36000TIP3 H263393 4.440 5.045 18.965 0.5973 0.4198 -0.4637 +36001TIP3 OH263394 1.067 7.283 0.891 -0.2474 0.0738 -0.5005 +36001TIP3 H163395 1.072 7.299 0.797 -0.6416 -0.8110 -0.6876 +36001TIP3 H263396 1.150 7.315 0.926 0.1541 -0.1557 -1.2359 +36002TIP3 OH263397 1.989 6.709 0.754 -0.2046 0.1757 0.1061 +36002TIP3 H163398 2.004 6.758 0.673 -2.7816 1.7824 0.4543 +36002TIP3 H263399 1.919 6.758 0.798 -1.4771 -2.6978 1.5220 +36003TIP3 OH263400 7.999 2.875 2.099 -0.6185 -0.4489 -0.0202 +36003TIP3 H163401 8.084 2.838 2.125 -0.1495 0.1057 -0.7090 +36003TIP3 H263402 7.996 2.961 2.141 -0.0508 0.2639 -1.3533 +36004TIP3 OH263403 10.870 6.448 22.673 0.3118 0.6199 -0.0853 +36004TIP3 H163404 10.847 6.356 22.655 0.0323 0.4330 1.1220 +36004TIP3 H263405 10.788 6.495 22.660 0.1537 0.5095 0.4530 +36005TIP3 OH263406 3.595 6.840 1.550 -0.8498 0.9176 0.3472 +36005TIP3 H163407 3.594 6.837 1.646 -1.1544 -0.0468 0.3273 +36005TIP3 H263408 3.550 6.760 1.524 1.6262 -0.2441 -0.6231 +36006TIP3 OH263409 3.733 0.331 21.951 0.0021 -0.3202 0.1197 +36006TIP3 H163410 3.707 0.385 22.026 0.0448 -0.1572 0.0173 +36006TIP3 H263411 3.791 0.264 21.989 3.2304 2.0421 -0.2770 +36007TIP3 OH263412 3.931 8.013 3.286 -0.1222 -0.2564 1.0282 +36007TIP3 H163413 3.963 8.035 3.198 -0.9022 3.6331 1.5471 +36007TIP3 H263414 3.839 8.038 3.285 -0.7267 -2.1602 2.4263 +36008TIP3 OH263415 8.931 11.076 0.208 0.0519 0.1306 0.2875 +36008TIP3 H163416 8.863 11.026 0.254 -0.4918 0.3624 -0.2589 +36008TIP3 H263417 8.989 11.009 0.171 0.3573 -0.0629 1.0889 +36009TIP3 OH263418 3.094 2.347 22.229 -0.3575 0.3404 0.5217 +36009TIP3 H163419 3.056 2.433 22.209 -1.0059 0.3516 1.6774 +36009TIP3 H263420 3.042 2.315 22.303 -0.8121 -1.5167 -0.5430 +36010TIP3 OH263421 2.433 1.076 20.818 0.1965 0.5500 -0.3450 +36010TIP3 H163422 2.365 1.021 20.779 0.1902 1.3251 -1.4750 +36010TIP3 H263423 2.390 1.114 20.896 -0.1625 -0.1377 -0.1976 +36011TIP3 OH263424 10.826 3.266 22.393 0.4349 -0.0700 -0.3904 +36011TIP3 H163425 10.857 3.251 22.303 0.5134 0.7496 -0.5081 +36011TIP3 H263426 10.896 3.317 22.433 0.4105 -0.4563 0.1560 +36012TIP3 OH263427 1.938 1.286 1.452 -0.1850 -0.0860 0.4234 +36012TIP3 H163428 1.998 1.355 1.482 1.0061 -1.4420 1.2723 +36012TIP3 H263429 1.904 1.319 1.368 0.6353 1.3579 0.6203 +36013TIP3 OH263430 8.891 6.462 19.471 0.1830 -0.0585 -0.5195 +36013TIP3 H163431 8.829 6.534 19.480 -0.0186 -0.2890 -0.0624 +36013TIP3 H263432 8.865 6.418 19.390 0.7346 0.7872 -1.1725 +36014TIP3 OH263433 0.606 7.609 0.419 0.1832 -0.5574 -0.1505 +36014TIP3 H163434 0.650 7.556 0.486 -1.5119 0.8362 2.2163 +36014TIP3 H263435 0.513 7.596 0.435 -0.2762 0.5065 -1.7154 +36015TIP3 OH263436 3.042 10.840 21.655 0.2539 0.5161 -0.2332 +36015TIP3 H163437 2.994 10.891 21.591 -0.2884 2.1253 1.3735 +36015TIP3 H263438 3.035 10.890 21.736 2.0977 -0.7161 0.7706 +36016TIP3 OH263439 7.977 9.923 2.083 0.5392 0.0910 -0.1630 +36016TIP3 H163440 8.051 9.977 2.111 0.1457 0.6808 -0.2406 +36016TIP3 H263441 7.955 9.872 2.160 2.4734 -1.8024 -0.7657 +36017TIP3 OH263442 8.377 2.481 0.376 0.2430 -0.3151 0.4573 +36017TIP3 H163443 8.297 2.531 0.358 -0.6713 -2.0628 -0.7358 +36017TIP3 H263444 8.361 2.396 0.334 2.2391 -1.1501 1.2730 +36018TIP3 OH263445 6.404 0.892 21.412 -0.4724 0.6161 0.8662 +36018TIP3 H163446 6.485 0.857 21.375 -0.5079 2.3738 -1.0291 +36018TIP3 H263447 6.365 0.818 21.458 0.2454 -1.3874 -1.5644 +36019TIP3 OH263448 3.889 2.677 1.799 0.1001 0.0208 -0.6054 +36019TIP3 H163449 3.982 2.696 1.791 0.0505 0.1173 -0.9655 +36019TIP3 H263450 3.854 2.749 1.852 0.6124 -1.1561 1.4325 +36020TIP3 OH263451 7.247 0.056 4.446 -0.2366 0.2465 0.3178 +36020TIP3 H163452 7.180 0.003 4.402 0.2894 -0.4349 0.3421 +36020TIP3 H263453 7.233 0.144 4.410 -1.6190 0.2770 0.8606 +36021TIP3 OH263454 11.536 2.953 3.261 0.1148 -0.4057 -0.3615 +36021TIP3 H163455 11.538 2.966 3.166 1.3717 1.9599 -0.0651 +36021TIP3 H263456 11.505 3.036 3.296 2.9774 0.0268 1.4623 +36022TIP3 OH263457 3.365 9.062 2.355 -0.7802 -0.1118 -0.0643 +36022TIP3 H163458 3.278 9.095 2.376 -0.5543 0.2461 0.3354 +36022TIP3 H263459 3.412 9.138 2.320 0.0245 0.2704 1.7024 +36023TIP3 OH263460 3.096 0.261 22.969 -0.0006 0.4902 0.4252 +36023TIP3 H163461 3.106 0.180 22.919 -2.0398 1.6822 -2.1963 +36023TIP3 H263462 3.041 0.236 23.043 -1.4007 -0.4438 -0.8400 +36024TIP3 OH263463 0.545 11.251 1.454 0.3207 0.5085 -0.0836 +36024TIP3 H163464 0.578 11.267 1.543 0.2363 0.7204 -0.0905 +36024TIP3 H263465 0.555 11.156 1.442 -0.1025 0.4104 0.3265 +36025TIP3 OH263466 11.238 1.428 22.023 0.4106 0.2090 0.5118 +36025TIP3 H163467 11.308 1.426 21.957 0.0772 1.5248 0.1013 +36025TIP3 H263468 11.211 1.336 22.031 3.0238 -0.5530 1.6293 +36026TIP3 OH263469 11.140 0.632 2.302 -0.2303 0.4336 -0.3252 +36026TIP3 H163470 11.153 0.726 2.316 0.7051 0.3352 -0.4729 +36026TIP3 H263471 11.115 0.598 2.388 0.8205 0.5920 0.0465 +36027TIP3 OH263472 2.724 7.552 21.812 -0.3050 0.1618 -0.4311 +36027TIP3 H163473 2.717 7.634 21.861 -1.7260 -0.4469 0.4441 +36027TIP3 H263474 2.756 7.489 21.876 0.3755 -0.0846 -0.9946 +36028TIP3 OH263475 1.835 9.780 1.686 0.0122 0.4505 -0.5627 +36028TIP3 H163476 1.884 9.821 1.757 2.0475 0.0676 -1.6748 +36028TIP3 H263477 1.744 9.804 1.703 0.7855 3.0171 0.3853 +36029TIP3 OH263478 8.344 9.491 22.743 -0.1726 0.4038 0.0553 +36029TIP3 H163479 8.334 9.402 22.778 -1.0527 0.5131 0.1044 +36029TIP3 H263480 8.286 9.492 22.667 0.6142 0.6229 -0.5452 +36030TIP3 OH263481 2.140 3.145 1.555 -0.4476 0.2794 0.0074 +36030TIP3 H163482 2.151 3.222 1.611 2.6160 -0.4784 0.6174 +36030TIP3 H263483 2.218 3.092 1.572 -1.0939 -1.6295 -2.4840 +36031TIP3 OH263484 10.105 3.179 0.335 -0.1164 -0.1271 0.5874 +36031TIP3 H163485 10.199 3.190 0.352 -0.1322 1.1228 -0.0622 +36031TIP3 H263486 10.093 3.084 0.328 0.9939 -0.3322 1.2374 +36032TIP3 OH263487 3.451 3.349 0.431 -0.3668 -0.4607 -0.1229 +36032TIP3 H163488 3.436 3.254 0.434 0.9477 -0.6831 0.6754 +36032TIP3 H263489 3.409 3.378 0.351 -0.7053 -1.7440 -0.4355 +36033TIP3 OH263490 5.757 3.297 23.172 0.2157 0.2360 0.0980 +36033TIP3 H163491 5.721 3.345 23.097 -0.8522 1.0281 1.0857 +36033TIP3 H263492 5.755 3.205 23.144 0.0644 0.5363 -0.9324 +36034TIP3 OH263493 0.176 8.940 2.117 0.1857 -0.0361 0.7080 +36034TIP3 H163494 0.117 8.868 2.136 0.4462 0.0814 2.0597 +36034TIP3 H263495 0.120 9.009 2.081 -0.5740 0.1934 2.2701 +36035TIP3 OH263496 2.190 2.205 2.617 -0.4170 -0.4339 -0.1224 +36035TIP3 H163497 2.207 2.236 2.528 -3.0056 -2.0544 -1.3035 +36035TIP3 H263498 2.095 2.207 2.625 -0.3794 -2.5089 1.7691 +36036TIP3 OH263499 8.694 7.558 3.573 -0.6323 -0.3034 0.2691 +36036TIP3 H163500 8.667 7.603 3.493 -0.3590 -0.6591 -0.0263 +36036TIP3 H263501 8.652 7.608 3.644 1.1779 1.6107 0.1066 +36037TIP3 OH263502 0.631 7.582 2.172 -0.6695 0.3123 -0.3235 +36037TIP3 H163503 0.613 7.553 2.261 0.4780 -1.8864 -0.7318 +36037TIP3 H263504 0.726 7.594 2.169 -0.6252 -0.1419 -1.3651 +36038TIP3 OH263505 5.943 5.388 22.974 -0.1871 0.1663 0.4238 +36038TIP3 H163506 5.952 5.375 22.880 -0.2001 -0.1040 0.4587 +36038TIP3 H263507 6.019 5.343 23.012 -0.7831 -0.7082 0.6126 +36039TIP3 OH263508 10.861 1.753 3.822 0.0658 0.2747 0.3755 +36039TIP3 H163509 10.946 1.795 3.830 -0.3556 1.4393 -0.9605 +36039TIP3 H263510 10.823 1.760 3.910 1.3663 -0.3755 1.0221 +36040TIP3 OH263511 1.493 5.713 1.730 -0.0941 0.2378 0.0592 +36040TIP3 H163512 1.402 5.707 1.758 -0.7679 -0.7151 -2.1146 +36040TIP3 H263513 1.517 5.804 1.749 -1.5051 0.5314 0.6219 +36041TIP3 OH263514 6.923 7.218 4.047 -0.2695 -0.3902 -0.6912 +36041TIP3 H163515 6.922 7.238 3.953 -0.3631 -0.8297 -0.7869 +36041TIP3 H263516 6.842 7.168 4.061 -0.1106 -0.5784 -0.4351 +36042TIP3 OH263517 7.571 4.303 2.595 0.3708 0.6111 -0.2490 +36042TIP3 H163518 7.525 4.331 2.515 0.2453 -0.2266 -0.4789 +36042TIP3 H263519 7.544 4.212 2.607 1.5525 0.2694 -0.0862 +36043TIP3 OH263520 6.250 6.086 1.059 0.9197 -0.4621 -0.2670 +36043TIP3 H163521 6.277 6.099 1.149 0.5076 0.1471 -0.2205 +36043TIP3 H263522 6.306 6.145 1.008 0.9631 -0.5972 -0.3774 +36044TIP3 OH263523 4.205 7.772 0.247 0.7374 -0.1393 0.3611 +36044TIP3 H163524 4.154 7.738 0.173 -0.2428 3.0169 -0.5345 +36044TIP3 H263525 4.170 7.725 0.323 -0.5399 -1.0834 -0.7427 +36045TIP3 OH263526 3.632 10.279 22.990 -0.0007 -0.1268 -0.6018 +36045TIP3 H163527 3.699 10.273 23.058 0.9639 0.0211 -1.4977 +36045TIP3 H263528 3.630 10.191 22.951 0.4125 0.1343 -1.2344 +36046TIP3 OH263529 9.714 2.537 20.595 0.4079 0.0776 0.2125 +36046TIP3 H163530 9.632 2.502 20.559 -0.0482 1.8230 -0.5384 +36046TIP3 H263531 9.783 2.489 20.549 -0.1800 1.4599 -2.2685 +36047TIP3 OH263532 0.102 5.551 0.741 0.1524 -0.8312 -0.1021 +36047TIP3 H163533 0.008 5.533 0.736 0.3152 -1.3446 -1.8272 +36047TIP3 H263534 0.107 5.644 0.763 -0.7030 -1.5035 3.6816 +36048TIP3 OH263535 4.346 9.827 2.311 -0.1942 -0.4727 -0.4098 +36048TIP3 H163536 4.404 9.897 2.282 0.0290 -0.7794 -0.7246 +36048TIP3 H263537 4.307 9.859 2.392 2.6917 -1.4170 1.5310 +36049TIP3 OH263538 5.147 10.158 21.716 0.3955 -0.0664 0.3150 +36049TIP3 H163539 5.195 10.076 21.711 -0.2249 -0.3705 -1.6734 +36049TIP3 H263540 5.199 10.220 21.664 -0.5973 -0.0185 -0.6564 +36050TIP3 OH263541 10.258 10.090 0.033 -0.8628 -0.5369 -0.0313 +36050TIP3 H163542 10.309 10.040 -0.031 0.1481 -0.6234 0.8214 +36050TIP3 H263543 10.272 10.045 0.116 -0.6143 0.6511 0.6039 +36051TIP3 OH263544 3.015 8.176 1.879 0.0107 -0.1028 0.4083 +36051TIP3 H163545 2.998 8.269 1.862 -0.0633 -0.1398 0.2837 +36051TIP3 H263546 2.961 8.155 1.955 -0.4672 -0.2064 0.0469 +36052TIP3 OH263547 2.954 0.901 0.457 -0.1116 -0.3849 0.1670 +36052TIP3 H163548 2.881 0.910 0.518 -0.2038 1.9410 -0.1949 +36052TIP3 H263549 3.018 0.848 0.504 -1.0507 -0.4577 1.4273 +36053TIP3 OH263550 3.522 9.736 1.808 -0.1827 0.2718 0.1963 +36053TIP3 H163551 3.533 9.663 1.868 0.2843 0.5232 0.4253 +36053TIP3 H263552 3.544 9.813 1.860 -1.0064 0.6091 0.0561 +36054TIP3 OH263553 9.085 5.206 4.314 -0.2359 -0.0254 -0.0829 +36054TIP3 H163554 9.022 5.160 4.369 0.2347 -0.0772 0.4199 +36054TIP3 H263555 9.041 5.288 4.292 -0.5153 -0.0989 0.1872 +36055TIP3 OH263556 9.513 10.157 4.142 -0.5650 -0.1552 0.5367 +36055TIP3 H163557 9.428 10.182 4.105 0.1952 1.2097 -0.4019 +36055TIP3 H263558 9.518 10.205 4.225 -0.5904 0.0322 0.4319 +36056TIP3 OH263559 11.261 2.695 1.182 -0.1880 -0.6667 -0.1832 +36056TIP3 H163560 11.228 2.733 1.263 -0.5419 -0.5220 -0.3902 +36056TIP3 H263561 11.271 2.602 1.201 0.7645 -0.4611 0.3534 +36057TIP3 OH263562 10.705 10.438 21.313 -0.4996 0.2412 0.1121 +36057TIP3 H163563 10.654 10.368 21.354 -0.6527 -0.2470 -0.8855 +36057TIP3 H263564 10.640 10.493 21.269 -0.4710 1.5150 1.5524 +36058TIP3 OH263565 2.990 7.173 2.930 0.4957 -0.2965 -0.0601 +36058TIP3 H163566 2.897 7.170 2.905 -0.1202 0.7165 1.8873 +36058TIP3 H263567 3.016 7.263 2.913 1.0679 -0.5257 -0.3976 +36059TIP3 OH263568 6.115 4.682 20.180 -0.3508 -0.4372 0.2136 +36059TIP3 H163569 6.198 4.650 20.216 0.2294 -0.3306 -0.9890 +36059TIP3 H263570 6.049 4.651 20.242 0.5164 -1.0969 0.8385 +36060TIP3 OH263571 3.419 6.705 19.798 0.2305 0.0253 -0.0150 +36060TIP3 H163572 3.389 6.690 19.888 0.2915 -0.3332 -0.0528 +36060TIP3 H263573 3.376 6.637 19.747 1.8584 -1.1320 0.0822 +36061TIP3 OH263574 4.384 11.326 2.700 0.2236 0.1091 0.3418 +36061TIP3 H163575 4.452 11.378 2.657 -0.2506 0.1924 -0.3090 +36061TIP3 H263576 4.409 11.328 2.793 0.9194 0.4255 0.1585 +36062TIP3 OH263577 5.937 5.415 0.954 -0.3166 0.3085 0.2949 +36062TIP3 H163578 5.956 5.414 1.048 -0.0856 -2.3688 0.2974 +36062TIP3 H263579 5.857 5.363 0.945 -0.2828 0.4539 -1.0210 +36063TIP3 OH263580 1.410 0.566 21.070 0.0455 -0.0582 0.1875 +36063TIP3 H163581 1.360 0.556 20.989 -0.7581 -0.7712 0.7555 +36063TIP3 H263582 1.362 0.514 21.134 1.6195 -0.9127 0.7227 +36064TIP3 OH263583 0.143 9.129 22.563 -0.2540 0.1865 -0.2268 +36064TIP3 H163584 0.133 9.114 22.469 2.4684 0.1410 -0.5742 +36064TIP3 H263585 0.159 9.043 22.600 -2.5375 0.0268 0.5361 +36065TIP3 OH263586 10.654 6.422 22.894 0.1829 -0.3909 0.3107 +36065TIP3 H163587 10.746 6.446 22.883 1.9987 -6.3916 -1.5380 +36065TIP3 H263588 10.614 6.441 22.809 0.3296 0.1844 0.3683 +36066TIP3 OH263589 11.080 1.173 22.340 -0.6104 -0.1509 0.3018 +36066TIP3 H163590 11.168 1.195 22.371 -0.9960 -0.3154 1.5329 +36066TIP3 H263591 11.025 1.178 22.417 -1.9000 0.9774 -0.6413 +36067TIP3 OH263592 1.583 9.840 1.728 -0.2617 0.0256 -1.1843 +36067TIP3 H163593 1.549 9.841 1.818 1.9749 -0.9335 -0.2817 +36067TIP3 H263594 1.505 9.853 1.673 -1.6364 0.9499 0.8805 +36068TIP3 OH263595 9.088 4.401 22.726 -0.0026 0.6122 0.0842 +36068TIP3 H163596 9.179 4.416 22.702 0.4121 0.2044 1.3528 +36068TIP3 H263597 9.038 4.451 22.661 1.0523 -0.4324 -1.6317 +36069TIP3 OH263598 7.057 10.592 0.237 -0.0739 0.1245 -0.3731 +36069TIP3 H163599 7.039 10.661 0.300 -0.0790 -0.9344 0.8154 +36069TIP3 H263600 7.151 10.596 0.223 -0.1660 0.8277 -0.8839 +36070TIP3 OH263601 3.109 2.773 1.444 0.1792 -0.0155 -0.3036 +36070TIP3 H163602 3.160 2.817 1.375 -1.4590 1.0055 -0.9220 +36070TIP3 H263603 3.102 2.683 1.415 2.4966 -0.4616 0.3300 +36071TIP3 OH263604 6.609 9.452 1.851 0.3442 -0.1666 -0.3292 +36071TIP3 H163605 6.687 9.432 1.902 -1.0492 -1.5488 1.4030 +36071TIP3 H263606 6.619 9.401 1.770 0.3460 -1.9727 0.7626 +36072TIP3 OH263607 9.895 7.365 2.861 -0.0365 -0.0200 -0.4541 +36072TIP3 H163608 9.895 7.455 2.894 -1.2589 -0.5867 1.2117 +36072TIP3 H263609 9.983 7.333 2.879 0.0114 0.4296 0.1259 +36073TIP3 OH263610 3.284 9.096 2.937 -0.0931 0.1497 -0.5423 +36073TIP3 H163611 3.224 9.161 2.975 0.9430 -0.6072 2.7121 +36073TIP3 H263612 3.358 9.147 2.905 0.1771 0.7194 0.9023 +36074TIP3 OH263613 10.295 9.048 23.133 0.1191 0.2055 -0.0458 +36074TIP3 H163614 10.221 9.072 23.189 -0.6561 1.4987 -1.5376 +36074TIP3 H263615 10.332 9.132 23.105 0.6672 -0.4096 -1.2219 +36075TIP3 OH263616 10.117 7.273 19.876 -0.0825 -0.4554 -0.2927 +36075TIP3 H163617 10.046 7.330 19.847 -1.4329 -1.7102 0.3724 +36075TIP3 H263618 10.136 7.217 19.801 -2.8946 -3.0356 0.6825 +36076TIP3 OH263619 9.768 3.128 1.382 -0.1065 0.4440 0.0324 +36076TIP3 H163620 9.721 3.125 1.465 1.4376 -0.1595 0.9174 +36076TIP3 H263621 9.795 3.219 1.373 -0.2086 0.4925 0.2187 +36077TIP3 OH263622 3.245 2.413 19.022 0.5530 0.0164 0.7070 +36077TIP3 H163623 3.152 2.393 19.036 0.4793 -0.6272 -0.5277 +36077TIP3 H263624 3.291 2.340 19.063 0.4241 -0.6917 -0.3704 +36078TIP3 OH263625 10.651 1.442 0.841 -0.0635 -0.6780 0.3251 +36078TIP3 H163626 10.628 1.517 0.895 -1.5403 -0.7605 -0.1426 +36078TIP3 H263627 10.744 1.428 0.857 -0.1594 0.1706 1.7435 +36079TIP3 OH263628 5.459 9.291 22.752 0.1019 -0.7936 -0.3221 +36079TIP3 H163629 5.502 9.365 22.709 -0.8118 -0.2497 -0.3264 +36079TIP3 H263630 5.527 9.224 22.757 0.6132 -0.3766 -1.3643 +36080TIP3 OH263631 1.531 3.071 1.040 -0.2492 0.0188 0.6046 +36080TIP3 H163632 1.601 3.091 1.102 0.3486 1.8840 -0.6046 +36080TIP3 H263633 1.465 3.026 1.093 1.6623 -1.4704 1.8531 +36081TIP3 OH263634 11.578 1.612 21.017 0.3207 -0.2297 0.5347 +36081TIP3 H163635 11.584 1.520 20.992 -0.9678 -0.1864 -0.0177 +36081TIP3 H263636 11.484 1.630 21.018 0.5799 1.3320 -0.3244 +36082TIP3 OH263637 1.288 8.868 20.538 0.5332 -0.4308 0.4922 +36082TIP3 H163638 1.277 8.949 20.489 -0.1224 -0.4117 0.6600 +36082TIP3 H263639 1.353 8.819 20.488 0.2760 -0.1808 -0.1044 +36083TIP3 OH263640 3.682 5.776 3.714 -0.6303 0.8253 -0.2994 +36083TIP3 H163641 3.708 5.866 3.693 0.1126 0.9783 1.1541 +36083TIP3 H263642 3.712 5.763 3.804 -1.0017 -0.7835 -0.3849 +36084TIP3 OH263643 2.638 6.490 0.583 -0.1938 0.4179 0.1558 +36084TIP3 H163644 2.568 6.470 0.645 -0.6759 1.8451 0.0923 +36084TIP3 H263645 2.622 6.580 0.556 -0.8432 -0.5247 -3.0990 +36085TIP3 OH263646 9.282 11.333 23.237 0.0771 -0.5839 -0.2889 +36085TIP3 H163647 9.275 11.367 23.147 -0.0564 -0.0649 -0.0852 +36085TIP3 H263648 9.237 11.399 23.290 0.3443 -0.7877 0.1878 +36086TIP3 OH263649 10.553 1.213 3.167 -0.1551 0.0672 0.1206 +36086TIP3 H163650 10.510 1.238 3.086 0.2350 0.3216 -0.0121 +36086TIP3 H263651 10.483 1.216 3.233 -0.4716 -0.1445 -0.2010 +36087TIP3 OH263652 11.582 9.556 3.304 0.0071 -0.4163 0.0854 +36087TIP3 H163653 11.538 9.515 3.229 -0.9574 -0.8202 0.8569 +36087TIP3 H263654 11.515 9.563 3.371 0.5567 0.9969 0.5406 +36088TIP3 OH263655 4.781 0.511 1.820 0.4256 -0.1005 0.8660 +36088TIP3 H163656 4.794 0.428 1.865 1.1105 0.7399 2.2937 +36088TIP3 H263657 4.763 0.574 1.890 -1.7577 0.6706 -0.3037 +36089TIP3 OH263658 2.276 7.301 2.336 -0.1606 0.6698 -0.3016 +36089TIP3 H163659 2.236 7.303 2.422 2.2545 -1.4389 1.0240 +36089TIP3 H263660 2.210 7.262 2.279 -0.9633 -0.1675 1.1610 +36090TIP3 OH263661 6.730 1.843 23.437 0.0338 0.0757 -0.2643 +36090TIP3 H163662 6.692 1.907 23.377 -0.7205 -0.0018 0.1094 +36090TIP3 H263663 6.777 1.781 23.381 0.9299 1.0550 -0.6127 +36091TIP3 OH263664 9.070 8.343 3.316 0.6648 0.0770 -0.0250 +36091TIP3 H163665 9.122 8.410 3.270 -0.0852 0.7112 0.0377 +36091TIP3 H263666 9.121 8.262 3.305 0.5219 0.2021 -1.9707 +36092TIP3 OH263667 6.813 0.708 1.828 0.0644 -0.0925 -0.1792 +36092TIP3 H163668 6.771 0.794 1.822 1.4056 0.5291 -1.1618 +36092TIP3 H263669 6.814 0.675 1.738 0.7668 -0.5415 -0.0116 +36093TIP3 OH263670 10.505 8.016 4.780 -0.1505 0.0767 0.3198 +36093TIP3 H163671 10.477 7.976 4.697 0.8062 0.7957 -0.3599 +36093TIP3 H263672 10.576 8.074 4.756 -0.7952 1.3828 1.4574 +36094TIP3 OH263673 7.517 1.490 20.658 0.0655 -0.3834 0.1314 +36094TIP3 H163674 7.469 1.464 20.579 -0.4211 -1.6405 0.8155 +36094TIP3 H263675 7.602 1.519 20.626 -0.7660 0.9263 -1.0217 +36095TIP3 OH263676 1.567 7.000 2.276 0.1038 0.0274 -0.0448 +36095TIP3 H163677 1.552 7.094 2.283 -2.2021 -0.2236 -0.8622 +36095TIP3 H263678 1.606 6.988 2.189 1.8754 0.3341 0.6676 +36096TIP3 OH263679 6.933 7.926 19.866 0.0438 0.3654 0.0892 +36096TIP3 H163680 6.868 7.936 19.936 -0.8459 -1.9461 -0.3375 +36096TIP3 H263681 6.882 7.928 19.785 0.1158 -3.4059 -0.1949 +36097TIP3 OH263682 8.190 4.702 23.339 -0.2746 -0.1412 0.5670 +36097TIP3 H163683 8.236 4.763 23.280 1.2901 -0.8061 1.0391 +36097TIP3 H263684 8.100 4.701 23.307 -0.1554 1.7720 0.0396 +36098TIP3 OH263685 3.609 5.756 20.103 0.7518 0.3709 -0.4986 +36098TIP3 H163686 3.613 5.814 20.027 0.0871 0.9302 -0.1260 +36098TIP3 H263687 3.619 5.668 20.067 0.1193 0.6033 -1.2812 +36099TIP3 OH263688 3.072 6.882 23.052 -0.0657 0.1336 -0.0520 +36099TIP3 H163689 3.087 6.944 22.981 0.8732 0.1095 0.1124 +36099TIP3 H263690 2.982 6.899 23.080 0.8307 3.0308 1.4814 +36100TIP3 OH263691 0.765 10.349 21.277 0.2357 -0.2223 -0.2687 +36100TIP3 H163692 0.700 10.342 21.346 -1.0091 0.5990 -1.3162 +36100TIP3 H263693 0.751 10.271 21.223 0.7468 -0.5045 -0.0124 +36101TIP3 OH263694 9.601 7.121 21.110 -0.0294 0.5677 0.3392 +36101TIP3 H163695 9.577 7.188 21.046 0.9248 1.2021 0.6284 +36101TIP3 H263696 9.518 7.077 21.130 -1.2890 3.4656 2.1963 +36102TIP3 OH263697 6.740 3.793 21.303 0.0990 -0.9887 -0.3134 +36102TIP3 H163698 6.720 3.879 21.265 1.3905 -1.3502 -1.9453 +36102TIP3 H263699 6.829 3.775 21.274 -0.1650 -2.9045 -0.0383 +36103TIP3 OH263700 10.580 10.240 20.973 0.4383 0.0171 -0.5498 +36103TIP3 H163701 10.667 10.200 20.981 -0.0988 -1.4534 -1.5745 +36103TIP3 H263702 10.563 10.278 21.059 0.8734 -2.3009 0.6537 +36104TIP3 OH263703 2.627 8.529 2.928 -0.2868 0.2936 -0.6990 +36104TIP3 H163704 2.658 8.618 2.944 -2.7465 1.0115 0.5052 +36104TIP3 H263705 2.691 8.473 2.973 -0.1664 1.6233 0.8887 +36105TIP3 OH263706 9.378 3.473 22.491 0.2974 0.1821 -0.3450 +36105TIP3 H163707 9.473 3.476 22.499 0.2881 -1.3135 0.7693 +36105TIP3 H263708 9.347 3.540 22.553 0.6098 -1.1607 1.3531 +36106TIP3 OH263709 0.889 1.771 20.316 0.0738 -0.0929 -0.3547 +36106TIP3 H163710 0.947 1.826 20.368 -0.9190 -1.6468 2.6489 +36106TIP3 H263711 0.802 1.789 20.350 -0.4737 -2.2033 -0.4648 +36107TIP3 OH263712 6.400 0.433 20.907 -0.0333 0.3083 -0.1162 +36107TIP3 H163713 6.398 0.499 20.837 -1.6605 1.1017 0.6203 +36107TIP3 H263714 6.484 0.445 20.950 0.3223 0.8673 -0.9451 +36108TIP3 OH263715 5.568 2.348 0.752 0.2164 0.0120 -0.7987 +36108TIP3 H163716 5.647 2.396 0.777 0.5496 -0.9891 0.1780 +36108TIP3 H263717 5.500 2.382 0.810 0.6609 -1.2839 0.5514 +36109TIP3 OH263718 5.281 7.238 22.633 -0.2327 -0.0202 -0.3183 +36109TIP3 H163719 5.275 7.326 22.670 1.4081 -0.9411 2.4429 +36109TIP3 H263720 5.347 7.245 22.563 0.0397 0.8959 0.0257 +36110TIP3 OH263721 2.746 3.254 20.094 0.3977 0.3706 0.2903 +36110TIP3 H163722 2.733 3.343 20.128 0.2344 0.2416 0.5708 +36110TIP3 H263723 2.804 3.265 20.019 0.1340 0.7480 0.1400 +36111TIP3 OH263724 8.764 0.814 22.083 -0.3500 0.2465 0.4358 +36111TIP3 H163725 8.740 0.760 22.158 -0.0145 -0.0499 0.3297 +36111TIP3 H263726 8.779 0.752 22.012 0.8025 0.4096 0.5151 +36112TIP3 OH263727 11.683 1.206 4.154 -0.0791 -0.1952 0.3377 +36112TIP3 H163728 11.769 1.236 4.125 0.6637 -1.9978 0.5373 +36112TIP3 H263729 11.630 1.207 4.074 0.7769 -1.1657 -0.2702 +36113TIP3 OH263730 9.605 7.111 20.508 -0.2250 -0.5723 -0.4657 +36113TIP3 H163731 9.542 7.071 20.448 0.3036 0.0772 -1.4950 +36113TIP3 H263732 9.650 7.177 20.454 -0.6679 1.0066 1.0084 +36114TIP3 OH263733 7.103 3.434 20.294 -0.4043 -0.4574 0.0863 +36114TIP3 H163734 7.154 3.394 20.223 0.6788 -2.4731 1.8888 +36114TIP3 H263735 7.076 3.360 20.349 -3.7782 0.7047 0.2501 +36115TIP3 OH263736 1.424 3.489 21.435 -0.1541 -0.6229 0.5076 +36115TIP3 H163737 1.413 3.519 21.525 -0.7511 0.4920 0.0837 +36115TIP3 H263738 1.399 3.564 21.382 2.5568 -0.3952 -0.6219 +36116TIP3 OH263739 8.814 2.680 0.181 -0.0337 -0.9924 0.4015 +36116TIP3 H163740 8.892 2.659 0.232 1.4242 -0.7501 -1.6088 +36116TIP3 H263741 8.804 2.775 0.192 -1.6197 -1.3306 2.6685 +36117TIP3 OH263742 4.531 8.824 3.594 -0.2350 0.7207 0.8223 +36117TIP3 H163743 4.550 8.838 3.501 1.2600 -0.8834 0.8215 +36117TIP3 H263744 4.436 8.831 3.601 -0.5039 -0.3071 -1.0753 +36118TIP3 OH263745 7.456 1.032 23.437 0.0021 0.1104 -0.0959 +36118TIP3 H163746 7.546 1.032 23.403 0.8330 0.8857 1.9728 +36118TIP3 H263747 7.416 0.955 23.398 1.2539 0.2623 -1.8119 +36119TIP3 OH263748 1.576 11.662 22.081 0.2799 0.2905 0.0972 +36119TIP3 H163749 1.517 11.729 22.049 0.8640 0.2260 -1.1779 +36119TIP3 H263750 1.575 11.672 22.176 -0.9045 1.0062 0.0268 +36120TIP3 OH263751 10.195 7.733 21.390 0.1776 -0.2780 -0.0505 +36120TIP3 H163752 10.166 7.650 21.427 0.6741 -0.0342 0.9290 +36120TIP3 H263753 10.125 7.760 21.330 0.2405 -1.6329 -0.7578 +36121TIP3 OH263754 10.653 11.126 1.013 0.1935 -0.5334 -0.2671 +36121TIP3 H163755 10.648 11.031 1.007 0.7409 -0.5403 -0.6927 +36121TIP3 H263756 10.745 11.146 0.995 0.7735 -0.1334 2.6773 +36122TIP3 OH263757 4.376 6.585 3.253 -0.0822 -0.4238 0.3657 +36122TIP3 H163758 4.355 6.679 3.258 -0.9786 -0.6753 2.2306 +36122TIP3 H263759 4.296 6.544 3.222 -0.2400 -0.7416 1.1895 +36123TIP3 OH263760 4.635 7.924 3.539 -0.2441 0.9193 0.0933 +36123TIP3 H163761 4.600 7.951 3.454 -0.9387 0.5882 0.2654 +36123TIP3 H263762 4.724 7.960 3.541 0.1642 0.0229 -1.2105 +36124TIP3 OH263763 9.145 9.863 0.561 -0.4701 -0.0595 0.2039 +36124TIP3 H163764 9.130 9.850 0.654 -0.2511 0.8412 0.3778 +36124TIP3 H263765 9.169 9.776 0.528 -2.9222 -0.9425 0.4938 +36125TIP3 OH263766 1.000 9.391 22.230 -0.1576 0.1879 0.2536 +36125TIP3 H163767 0.979 9.479 22.198 0.4834 0.0685 -0.5630 +36125TIP3 H263768 1.075 9.404 22.288 0.2540 0.1434 -0.2518 +36126TIP3 OH263769 5.312 7.297 21.579 0.1366 -0.1764 0.3625 +36126TIP3 H163770 5.264 7.313 21.498 -0.5310 1.5619 1.0468 +36126TIP3 H263771 5.268 7.222 21.619 0.8465 -1.4214 -1.1358 +36127TIP3 OH263772 1.996 8.497 0.159 0.0207 -0.0149 0.0633 +36127TIP3 H163773 2.062 8.433 0.185 -0.2889 -1.8284 -3.0657 +36127TIP3 H263774 1.914 8.448 0.154 -0.9028 1.4009 0.5720 +36128TIP3 OH263775 8.464 10.333 4.049 0.0300 -0.5950 0.0452 +36128TIP3 H163776 8.409 10.281 4.107 -2.0183 2.4877 1.1450 +36128TIP3 H263777 8.552 10.326 4.086 -0.5091 -1.7901 1.1676 +36129TIP3 OH263778 4.018 5.624 2.676 0.5151 -0.0665 0.7844 +36129TIP3 H163779 4.048 5.617 2.766 0.8467 -0.6250 0.6340 +36129TIP3 H263780 3.951 5.693 2.678 1.8878 1.3137 1.0981 +36130TIP3 OH263781 7.983 7.353 1.850 0.2550 0.3920 -0.6431 +36130TIP3 H163782 7.928 7.330 1.925 -0.3100 1.9298 -0.5589 +36130TIP3 H263783 7.990 7.271 1.800 0.5384 -0.6241 1.0021 +36131TIP3 OH263784 4.784 6.306 1.588 0.1280 -0.6922 0.0597 +36131TIP3 H163785 4.877 6.299 1.610 -0.2443 -1.2961 1.5665 +36131TIP3 H263786 4.746 6.223 1.615 -0.9229 -0.3015 -0.1505 +36132TIP3 OH263787 9.874 2.181 21.920 0.4375 -0.2144 -0.2792 +36132TIP3 H163788 9.830 2.263 21.939 -0.6710 -0.6524 -0.8137 +36132TIP3 H263789 9.868 2.172 21.825 1.0189 -0.6582 -0.2805 +36133TIP3 OH263790 3.569 6.219 22.705 0.1501 0.1394 0.2886 +36133TIP3 H163791 3.582 6.209 22.799 -1.0047 2.7484 0.8028 +36133TIP3 H263792 3.510 6.147 22.682 -1.5022 0.8369 2.0718 +36134TIP3 OH263793 0.505 6.910 21.901 -0.0760 -0.1741 -0.3624 +36134TIP3 H163794 0.572 6.941 21.841 2.3098 -1.6653 1.3255 +36134TIP3 H263795 0.474 6.989 21.945 1.4171 0.4851 -0.4147 +36135TIP3 OH263796 8.086 0.489 4.120 -0.4467 0.4041 -0.3660 +36135TIP3 H163797 8.131 0.422 4.068 -1.5573 -0.1631 -0.6324 +36135TIP3 H263798 8.096 0.570 4.069 2.0281 0.7743 0.5918 +36136TIP3 OH263799 7.504 6.093 4.869 -0.1279 -0.1143 0.0809 +36136TIP3 H163800 7.548 6.069 4.787 0.1494 -0.5829 0.3636 +36136TIP3 H263801 7.553 6.168 4.902 -0.8874 0.7621 -0.7150 +36137TIP3 OH263802 2.930 4.780 19.112 -0.3339 0.5635 0.2258 +36137TIP3 H163803 2.986 4.858 19.108 1.2751 -0.5285 0.3297 +36137TIP3 H263804 2.910 4.760 19.021 -0.9951 1.2441 0.2119 +36138TIP3 OH263805 3.672 5.428 1.040 0.1606 -0.3908 0.0531 +36138TIP3 H163806 3.629 5.510 1.064 0.3106 -0.5627 0.9254 +36138TIP3 H263807 3.601 5.363 1.040 -0.0692 -0.1747 -1.2071 +36139TIP3 OH263808 7.624 5.552 21.334 -0.2972 -0.2864 -0.1501 +36139TIP3 H163809 7.542 5.587 21.299 -1.4375 -0.8205 1.8722 +36139TIP3 H263810 7.664 5.506 21.260 -0.2295 2.5869 -2.0680 +36140TIP3 OH263811 1.636 6.129 19.397 0.3417 -0.1463 -0.7365 +36140TIP3 H163812 1.599 6.194 19.338 -0.3101 -1.1288 -1.4375 +36140TIP3 H263813 1.663 6.057 19.340 3.7557 0.6244 -0.3439 +36141TIP3 OH263814 1.200 0.730 2.141 -0.1011 0.3252 0.0635 +36141TIP3 H163815 1.201 0.825 2.152 0.9910 0.3920 -0.4918 +36141TIP3 H263816 1.255 0.714 2.064 -0.2583 -0.7568 0.1613 +36142TIP3 OH263817 5.972 7.449 22.720 -0.2193 0.2839 0.5285 +36142TIP3 H163818 6.051 7.431 22.770 0.5150 2.0296 0.0600 +36142TIP3 H263819 5.999 7.512 22.653 -1.5037 -0.7736 -1.0964 +36143TIP3 OH263820 2.578 1.380 21.134 0.0997 0.0812 -0.0023 +36143TIP3 H163821 2.611 1.330 21.060 0.9138 -2.2624 1.8509 +36143TIP3 H263822 2.655 1.424 21.169 -0.3287 1.3903 -0.6275 +36144TIP3 OH263823 3.667 11.690 0.840 -0.4133 0.9834 -0.1243 +36144TIP3 H163824 3.659 11.599 0.812 1.9350 0.9661 -0.9401 +36144TIP3 H263825 3.584 11.709 0.883 -0.6197 -1.8096 0.8998 +36145TIP3 OH263826 11.339 4.795 1.724 0.3090 -0.5225 0.2505 +36145TIP3 H163827 11.315 4.831 1.639 0.6432 -2.4043 -0.6856 +36145TIP3 H263828 11.433 4.776 1.716 0.1062 -1.7300 0.6453 +36146TIP3 OH263829 9.955 10.151 21.631 0.1499 0.4190 0.4874 +36146TIP3 H163830 9.930 10.167 21.722 1.6886 0.2569 0.9637 +36146TIP3 H263831 9.980 10.237 21.598 0.0184 0.4064 0.3538 +36147TIP3 OH263832 10.311 9.410 20.966 0.5007 0.1168 -0.2893 +36147TIP3 H163833 10.343 9.374 20.884 -0.5602 0.1224 -0.7206 +36147TIP3 H263834 10.220 9.381 20.971 -0.0967 1.8851 -0.1546 +36148TIP3 OH263835 6.892 4.670 1.114 -0.2292 -0.1606 -0.2442 +36148TIP3 H163836 6.845 4.727 1.175 1.2021 1.0094 -0.1906 +36148TIP3 H263837 6.874 4.708 1.028 2.7065 2.0007 -0.0455 +36149TIP3 OH263838 1.971 9.794 21.013 0.8745 -0.1823 0.0904 +36149TIP3 H163839 1.911 9.741 21.065 -0.8448 -1.2010 -2.7276 +36149TIP3 H263840 1.937 9.883 21.020 -0.0031 -0.4902 -0.1655 +36150TIP3 OH263841 10.633 3.215 21.590 0.1664 0.2405 -0.3484 +36150TIP3 H163842 10.605 3.293 21.541 0.4838 -0.1997 -1.2532 +36150TIP3 H263843 10.679 3.250 21.666 0.5675 0.9458 -0.9017 +36151TIP3 OH263844 8.413 2.536 20.576 0.1211 0.1060 -0.1312 +36151TIP3 H163845 8.351 2.468 20.549 -0.2757 -0.1200 1.2804 +36151TIP3 H263846 8.389 2.556 20.666 -0.0821 2.4908 -0.6540 +36152TIP3 OH263847 6.355 6.316 5.239 -0.1961 0.1289 0.3780 +36152TIP3 H163848 6.410 6.394 5.244 1.0371 -0.7469 1.1339 +36152TIP3 H263849 6.370 6.282 5.150 -0.9546 0.8711 -0.0522 +36153TIP3 OH263850 1.030 7.322 4.175 -0.4916 -0.0081 0.0839 +36153TIP3 H163851 1.047 7.329 4.081 0.7173 -2.5270 0.0244 +36153TIP3 H263852 0.938 7.300 4.182 -0.6976 0.6479 -0.4620 +36154TIP3 OH263853 5.166 3.368 4.274 -0.1603 -0.4955 0.0490 +36154TIP3 H163854 5.097 3.391 4.337 0.7202 -1.8074 1.5731 +36154TIP3 H263855 5.239 3.339 4.329 1.4380 0.3594 -1.5387 +36155TIP3 OH263856 5.715 4.787 21.632 -0.8151 0.1352 0.1626 +36155TIP3 H163857 5.695 4.756 21.721 -1.4805 0.7163 0.2254 +36155TIP3 H263858 5.747 4.710 21.586 0.5907 0.0587 1.2199 +36156TIP3 OH263859 0.475 2.798 22.118 -0.2366 0.1099 0.1745 +36156TIP3 H163860 0.412 2.742 22.164 0.7180 -0.6041 0.6603 +36156TIP3 H263861 0.425 2.839 22.048 -0.8423 -1.8866 -0.6284 +36157TIP3 OH263862 0.537 9.402 22.991 0.1585 0.1342 -0.2683 +36157TIP3 H163863 0.569 9.491 23.009 -0.0905 0.0201 0.8084 +36157TIP3 H263864 0.467 9.415 22.927 -0.2795 0.7802 0.3265 +36158TIP3 OH263865 1.695 9.053 0.098 0.2355 -0.0938 0.2695 +36158TIP3 H163866 1.676 8.990 0.029 0.3349 -0.9302 0.9763 +36158TIP3 H263867 1.611 9.067 0.142 -0.1111 1.4618 -0.8185 +36159TIP3 OH263868 10.499 3.651 0.695 -0.3049 -0.9953 0.4779 +36159TIP3 H163869 10.556 3.574 0.701 1.5288 0.3294 0.9187 +36159TIP3 H263870 10.410 3.615 0.695 0.4864 -3.2143 -1.1400 +36160TIP3 OH263871 3.301 4.971 19.933 -0.1049 -0.2002 -0.0576 +36160TIP3 H163872 3.212 4.997 19.910 0.4699 1.0516 -0.9727 +36160TIP3 H263873 3.350 5.053 19.935 1.3316 -0.9977 -1.0289 +36161TIP3 OH263874 10.304 4.598 19.451 -0.0692 0.1500 -0.5954 +36161TIP3 H163875 10.232 4.611 19.389 -0.0115 -1.0662 -0.9353 +36161TIP3 H263876 10.375 4.653 19.417 0.4291 -1.5279 -2.4092 +36162TIP3 OH263877 7.097 10.187 23.458 0.5803 0.3258 0.1690 +36162TIP3 H163878 7.080 10.247 23.385 -2.1634 0.3216 0.6840 +36162TIP3 H263879 7.101 10.101 23.417 -0.8230 0.3371 -0.0659 +36163TIP3 OH263880 0.141 0.605 21.683 0.2175 0.1505 -0.2362 +36163TIP3 H163881 0.175 0.694 21.697 -0.4669 0.5341 -0.9359 +36163TIP3 H263882 0.049 0.611 21.707 -0.1853 0.0128 -1.6784 +36164TIP3 OH263883 6.665 8.855 23.232 0.2684 -0.1061 0.1468 +36164TIP3 H163884 6.714 8.800 23.170 0.1988 0.4033 -0.3719 +36164TIP3 H263885 6.694 8.944 23.213 -0.7188 0.1855 -0.0488 +36165TIP3 OH263886 9.849 5.713 2.217 -0.4936 1.1012 -0.4616 +36165TIP3 H163887 9.908 5.775 2.173 0.0821 -0.1562 -1.5249 +36165TIP3 H263888 9.862 5.729 2.310 0.0666 2.1778 -0.7103 +36166TIP3 OH263889 5.156 11.305 0.051 0.1239 0.0104 0.1062 +36166TIP3 H163890 5.097 11.256 -0.007 -0.2449 2.1210 -1.4217 +36166TIP3 H263891 5.127 11.283 0.139 -0.9284 -1.3915 -0.5483 +36167TIP3 OH263892 4.285 2.001 22.669 -0.1997 0.2135 0.7136 +36167TIP3 H163893 4.318 1.986 22.758 -0.7334 -0.8527 0.7426 +36167TIP3 H263894 4.349 1.958 22.613 0.0034 0.6732 0.5837 +36168TIP3 OH263895 3.374 8.928 22.554 -0.4081 0.0931 -0.1641 +36168TIP3 H163896 3.337 8.932 22.641 0.5461 0.6395 0.2311 +36168TIP3 H263897 3.383 9.019 22.527 -0.5151 -0.0652 -0.7559 +36169TIP3 OH263898 1.446 5.394 21.334 -0.2537 0.5528 -0.0023 +36169TIP3 H163899 1.398 5.425 21.258 -0.6086 -0.6921 -0.3160 +36169TIP3 H263900 1.495 5.318 21.302 -0.0534 0.2831 0.9042 +36170TIP3 OH263901 9.770 9.783 0.877 -0.0406 -0.3886 0.3263 +36170TIP3 H163902 9.793 9.712 0.817 2.1265 0.4995 0.0022 +36170TIP3 H263903 9.675 9.793 0.868 -0.1405 -2.0456 -0.9229 +36171TIP3 OH263904 6.110 8.919 1.325 -0.1060 -0.3713 -0.6853 +36171TIP3 H163905 6.116 8.901 1.419 1.4776 -2.7642 -1.1403 +36171TIP3 H263906 6.172 8.991 1.310 0.0825 -0.3847 0.0146 +36172TIP3 OH263907 6.993 6.194 22.924 -0.1256 -0.8813 -0.1117 +36172TIP3 H163908 7.004 6.100 22.935 1.2655 -0.8387 -0.9580 +36172TIP3 H263909 7.080 6.231 22.942 -0.0611 0.0137 -2.0392 +36173TIP3 OH263910 5.014 7.944 1.166 -0.2679 -0.5732 0.2377 +36173TIP3 H163911 4.937 7.966 1.114 0.0538 1.2226 0.4287 +36173TIP3 H263912 5.023 8.018 1.227 1.0685 -1.1935 0.8371 +36174TIP3 OH263913 1.081 7.401 3.879 0.4842 0.5702 -0.5428 +36174TIP3 H163914 1.159 7.370 3.834 -0.6240 -0.0515 -2.1469 +36174TIP3 H263915 1.016 7.332 3.864 -0.1351 0.6541 1.5025 +36175TIP3 OH263916 10.224 5.389 21.767 0.2422 -0.4240 0.0760 +36175TIP3 H163917 10.275 5.414 21.690 1.3608 -0.6297 0.7271 +36175TIP3 H263918 10.242 5.295 21.778 -1.7843 -0.9670 -0.7690 +36176TIP3 OH263919 5.261 2.766 22.692 -0.1559 -0.2143 0.8697 +36176TIP3 H163920 5.261 2.770 22.788 0.9726 -1.1085 0.9342 +36176TIP3 H263921 5.249 2.673 22.672 2.0731 -0.4186 0.2223 +36177TIP3 OH263922 1.122 10.192 0.277 -0.5152 0.3903 -0.1375 +36177TIP3 H163923 1.084 10.109 0.248 1.7093 -0.9813 0.6725 +36177TIP3 H263924 1.046 10.245 0.302 -2.1697 -0.4052 -3.0220 +36178TIP3 OH263925 10.038 7.151 0.822 0.0145 0.2955 -0.0145 +36178TIP3 H163926 10.009 7.241 0.814 -0.6120 -0.0753 -3.2198 +36178TIP3 H263927 9.977 7.101 0.768 1.1982 -1.8500 0.5102 +36179TIP3 OH263928 1.824 2.780 2.674 0.4319 0.3845 0.3826 +36179TIP3 H163929 1.907 2.802 2.633 0.4347 2.3895 1.3420 +36179TIP3 H263930 1.758 2.824 2.620 0.0452 -0.6311 0.0129 +36180TIP3 OH263931 2.681 1.361 22.830 -0.1126 -0.1359 -0.1851 +36180TIP3 H163932 2.676 1.302 22.905 -0.7125 -0.4427 -0.4617 +36180TIP3 H263933 2.614 1.426 22.847 -1.5460 -1.2509 -1.3372 +36181TIP3 OH263934 5.684 8.819 3.008 0.2805 -0.0568 -0.3805 +36181TIP3 H163935 5.653 8.903 3.042 -0.7908 -0.5852 -0.0151 +36181TIP3 H263936 5.607 8.762 3.010 1.1410 -1.2502 -0.0057 +36182TIP3 OH263937 4.879 5.446 21.970 0.0551 -0.4343 -0.0017 +36182TIP3 H163938 4.884 5.362 22.016 -0.2496 -0.9466 -0.8826 +36182TIP3 H263939 4.823 5.429 21.894 0.2575 0.4808 -0.3742 +36183TIP3 OH263940 5.213 3.905 3.854 0.1980 -0.0951 0.1672 +36183TIP3 H163941 5.154 3.979 3.870 1.4381 0.8641 0.4484 +36183TIP3 H263942 5.196 3.846 3.927 -0.5943 0.0292 0.1014 +36184TIP3 OH263943 7.644 4.656 0.952 0.3223 -0.5039 0.4792 +36184TIP3 H163944 7.649 4.694 0.864 -0.5819 -3.5798 -1.0285 +36184TIP3 H263945 7.553 4.667 0.979 0.2302 -0.9091 0.3459 +36185TIP3 OH263946 5.827 7.889 2.946 -0.2764 -0.2095 -0.4055 +36185TIP3 H163947 5.903 7.946 2.959 0.1532 -0.2748 -2.3230 +36185TIP3 H263948 5.756 7.932 2.994 0.0691 1.9244 -1.6476 +36186TIP3 OH263949 4.279 11.631 0.092 0.0489 -0.3219 0.0306 +36186TIP3 H163950 4.273 11.724 0.113 -0.6425 -0.3858 0.1155 +36186TIP3 H263951 4.341 11.596 0.156 0.1179 0.0316 0.1574 +36187TIP3 OH263952 8.672 6.440 3.865 -0.1644 -0.0930 -0.1551 +36187TIP3 H163953 8.722 6.372 3.912 1.8995 0.5178 -1.3402 +36187TIP3 H263954 8.633 6.493 3.935 3.2001 1.0820 1.0242 +36188TIP3 OH263955 5.893 10.235 21.318 -0.2040 0.8806 0.0739 +36188TIP3 H163956 5.800 10.218 21.299 -0.7192 1.0335 2.1650 +36188TIP3 H263957 5.896 10.329 21.335 0.6742 1.1669 -1.5057 +36189TIP3 OH263958 10.093 5.930 10.178 0.1811 0.1932 0.1598 +36189TIP3 H163959 10.170 5.919 10.234 0.2590 -1.4933 -0.1991 +36189TIP3 H263960 10.020 5.943 10.238 0.5194 0.1882 0.5779 +36190TIP3 OH263961 8.618 7.963 21.435 0.0005 0.0920 0.4199 +36190TIP3 H163962 8.633 7.973 21.341 1.4137 0.5274 0.6725 +36190TIP3 H263963 8.555 7.891 21.441 1.3270 -1.2487 -0.7950 +36191TIP3 OH263964 5.445 0.978 21.391 0.4273 0.1137 0.1454 +36191TIP3 H163965 5.491 1.061 21.403 0.9624 -0.2431 0.6058 +36191TIP3 H263966 5.503 0.927 21.334 -0.9764 0.9057 -2.1692 +36192TIP3 OH263967 4.875 6.580 22.734 -0.6482 -0.8781 -0.3510 +36192TIP3 H163968 4.880 6.525 22.812 -0.9483 0.1463 0.4104 +36192TIP3 H263969 4.788 6.620 22.739 -1.3731 -2.0988 -2.1191 +36193TIP3 OH263970 6.891 6.187 2.967 -0.2056 -0.4375 0.0387 +36193TIP3 H163971 6.986 6.197 2.954 -0.2717 -0.4804 -0.5405 +36193TIP3 H263972 6.853 6.258 2.914 -0.4565 0.5416 1.4738 +36194TIP3 OH263973 0.542 2.065 0.924 -0.1060 -0.2432 -0.0272 +36194TIP3 H163974 0.467 2.017 0.891 -1.3682 2.0068 -0.6098 +36194TIP3 H263975 0.548 2.041 1.017 -0.4556 -1.7300 -0.3697 +36195TIP3 OH263976 8.396 11.460 0.414 -0.0629 -0.0109 -0.0277 +36195TIP3 H163977 8.364 11.371 0.427 -1.9023 0.5524 -0.3983 +36195TIP3 H263978 8.393 11.500 0.501 -0.8109 0.1616 -0.1256 +36196TIP3 OH263979 1.803 5.662 1.774 -0.6309 0.1212 -0.5525 +36196TIP3 H163980 1.801 5.671 1.679 0.3480 0.8358 -0.5214 +36196TIP3 H263981 1.863 5.589 1.790 0.7495 1.2471 -0.4416 +36197TIP3 OH263982 1.683 3.752 2.903 -0.7694 0.0133 0.2687 +36197TIP3 H163983 1.680 3.755 2.807 -0.7748 1.6847 0.2917 +36197TIP3 H263984 1.775 3.764 2.925 -1.0023 1.8227 0.4666 +36198TIP3 OH263985 2.006 11.478 3.792 -0.0569 -0.2237 -0.1937 +36198TIP3 H163986 1.949 11.435 3.855 -0.3528 0.7441 0.2264 +36198TIP3 H263987 2.071 11.412 3.769 -1.6189 -1.5522 -1.0819 +36199TIP3 OH263988 2.500 5.484 19.534 -0.3841 0.2478 0.4722 +36199TIP3 H163989 2.484 5.568 19.491 -1.3877 -0.1626 -0.0187 +36199TIP3 H263990 2.474 5.498 19.625 -0.8123 0.3996 0.3289 +36200TIP3 OH263991 4.630 10.417 22.883 0.4472 0.1713 0.5366 +36200TIP3 H163992 4.541 10.428 22.850 0.7381 3.1652 0.4145 +36200TIP3 H263993 4.624 10.441 22.976 0.6400 -2.7287 1.3907 +36201TIP3 OH263994 8.818 4.216 21.064 0.6553 -0.4382 0.0245 +36201TIP3 H163995 8.739 4.255 21.104 2.4378 3.0307 0.5874 +36201TIP3 H263996 8.789 4.189 20.977 -1.4282 -0.4145 0.6418 +36202TIP3 OH263997 5.327 5.221 2.013 -0.2185 0.0876 0.3504 +36202TIP3 H163998 5.372 5.143 2.047 0.3378 0.4867 0.5460 +36202TIP3 H263999 5.373 5.295 2.054 0.3263 0.5732 -1.0835 +36203TIP3 OH264000 7.754 10.306 20.066 0.5587 -0.4434 -0.4385 +36203TIP3 H164001 7.674 10.326 20.018 0.8276 -1.3605 -1.3102 +36203TIP3 H264002 7.773 10.215 20.043 1.4593 -0.4668 0.3307 +36204TIP3 OH264003 1.797 3.996 21.072 0.6729 0.3947 -0.3295 +36204TIP3 H164004 1.723 3.945 21.106 0.2913 0.6339 -0.7865 +36204TIP3 H264005 1.762 4.085 21.064 1.6745 1.0138 1.5866 +36205TIP3 OH264006 3.397 3.185 20.072 -1.1063 0.2060 -0.4173 +36205TIP3 H164007 3.416 3.138 19.991 -1.3259 0.5021 -0.6395 +36205TIP3 H264008 3.328 3.247 20.049 -0.3006 1.1587 -0.3016 +36206TIP3 OH264009 9.366 7.352 19.984 0.3406 0.4846 -0.2258 +36206TIP3 H164010 9.428 7.304 20.040 -1.2629 -2.2796 -0.6426 +36206TIP3 H264011 9.401 7.341 19.896 -0.4850 -0.7534 -0.4199 +36207TIP3 OH264012 11.021 8.739 22.519 -0.2832 0.2909 0.0230 +36207TIP3 H164013 10.941 8.790 22.505 -0.5000 -0.0702 -0.1022 +36207TIP3 H264014 11.083 8.773 22.454 -0.3614 0.5221 0.0708 +36208TIP3 OH264015 0.587 10.596 22.156 0.1604 0.2959 0.7379 +36208TIP3 H164016 0.647 10.535 22.113 -1.3329 -0.4940 -0.3066 +36208TIP3 H264017 0.643 10.667 22.188 1.6086 -0.2887 -0.4093 +36209TIP3 OH264018 4.035 0.828 21.570 -0.2328 0.2411 -0.2845 +36209TIP3 H164019 4.028 0.921 21.549 -3.6979 0.1296 -0.2108 +36209TIP3 H264020 3.948 0.805 21.604 0.3536 -3.1422 -0.7733 +36210TIP3 OH264021 3.655 11.633 22.139 -0.0042 0.4964 -0.1128 +36210TIP3 H164022 3.632 11.545 22.110 1.2002 0.6140 -1.5278 +36210TIP3 H264023 3.583 11.658 22.198 0.1834 -1.8301 1.2314 +36211TIP3 OH264024 1.284 11.130 21.197 0.1454 0.3231 0.0247 +36211TIP3 H164025 1.361 11.109 21.249 0.3382 -1.5291 -0.9423 +36211TIP3 H264026 1.314 11.199 21.137 0.8705 0.0856 0.1009 +36212TIP3 OH264027 9.898 1.423 0.472 0.2276 0.0337 0.1713 +36212TIP3 H164028 9.965 1.490 0.457 0.8386 0.0649 2.6437 +36212TIP3 H264029 9.818 1.461 0.436 1.3669 0.2404 -2.3279 +36213TIP3 OH264030 8.873 11.635 22.585 0.0320 -0.6169 0.1689 +36213TIP3 H164031 8.798 11.652 22.527 0.0145 1.7404 0.7616 +36213TIP3 H264032 8.834 11.593 22.662 -0.9524 1.6426 0.9865 +36214TIP3 OH264033 9.986 3.375 3.527 -0.3399 0.0156 -0.1392 +36214TIP3 H164034 9.895 3.346 3.529 -0.3185 -0.2917 -2.1477 +36214TIP3 H264035 9.983 3.466 3.558 -1.1238 -0.3820 1.0189 +36215TIP3 OH264036 6.181 7.656 3.175 -0.0118 0.1556 1.0649 +36215TIP3 H164037 6.266 7.618 3.152 -1.7341 -4.0670 0.6765 +36215TIP3 H264038 6.144 7.685 3.091 -0.2702 -1.3169 0.6288 +36216TIP3 OH264039 0.441 5.886 20.402 0.0227 -0.6548 -0.3069 +36216TIP3 H164040 0.380 5.956 20.422 -0.2368 -0.1981 -2.4214 +36216TIP3 H264041 0.457 5.842 20.486 1.5036 2.9176 1.4647 +36217TIP3 OH264042 2.396 9.505 20.526 -0.0678 0.4888 -0.1999 +36217TIP3 H164043 2.336 9.431 20.519 0.8664 -0.1753 -1.6088 +36217TIP3 H264044 2.368 9.551 20.605 -0.7582 -1.2920 0.6456 +36218TIP3 OH264045 1.449 3.177 23.015 0.5673 -0.0173 -0.0452 +36218TIP3 H164046 1.496 3.229 23.079 -0.2418 1.2487 -0.4384 +36218TIP3 H264047 1.510 3.166 22.942 1.2969 -1.0011 0.7004 +36219TIP3 OH264048 1.917 10.743 1.560 0.5617 -0.2351 -0.2361 +36219TIP3 H164049 1.857 10.693 1.505 0.1664 1.4159 -1.3754 +36219TIP3 H264050 1.860 10.795 1.617 0.7928 1.7688 -1.7014 +36220TIP3 OH264051 3.323 3.505 0.654 0.2370 -0.3114 -0.8175 +36220TIP3 H164052 3.364 3.491 0.569 -0.1966 -0.2717 -1.0383 +36220TIP3 H264053 3.265 3.429 0.665 -0.8411 0.4252 -1.2464 +36221TIP3 OH264054 7.924 0.997 2.199 -0.1765 -0.5926 0.3495 +36221TIP3 H164055 7.834 1.022 2.218 -1.2096 -3.2930 -0.6123 +36221TIP3 H264056 7.938 1.024 2.109 -0.8100 -2.0359 -0.2151 +36222TIP3 OH264057 8.275 5.472 21.855 0.0376 0.6317 0.2359 +36222TIP3 H164058 8.256 5.512 21.770 -1.3845 1.3365 0.8408 +36222TIP3 H264059 8.297 5.381 21.835 -0.3297 0.7763 -0.8755 +36223TIP3 OH264060 6.127 9.019 21.387 -0.4183 -0.3556 -0.1647 +36223TIP3 H164061 6.160 9.013 21.477 -1.6605 0.3988 0.3553 +36223TIP3 H264062 6.086 8.934 21.371 2.6478 -1.8070 -1.2515 +36224TIP3 OH264063 0.749 6.679 2.751 0.1781 0.2761 -0.1782 +36224TIP3 H164064 0.761 6.605 2.692 1.8393 0.2844 0.1151 +36224TIP3 H264065 0.654 6.687 2.760 -0.0669 -0.6337 -1.6875 +36225TIP3 OH264066 0.954 3.823 19.880 0.3681 -0.6120 -0.1607 +36225TIP3 H164067 0.983 3.838 19.970 -1.4052 -1.0459 0.5292 +36225TIP3 H264068 0.952 3.728 19.871 -0.2472 -0.5816 -0.3833 +36226TIP3 OH264069 0.274 2.202 23.430 0.4000 -0.1742 -0.1978 +36226TIP3 H164070 0.290 2.180 23.338 0.1970 -0.4391 -0.1723 +36226TIP3 H264071 0.360 2.219 23.467 0.4155 0.8904 -0.6756 +36227TIP3 OH264072 11.091 2.711 20.425 0.6205 -0.2812 0.1450 +36227TIP3 H164073 11.172 2.726 20.473 0.3922 -1.5114 0.9577 +36227TIP3 H264074 11.071 2.618 20.439 0.0082 -0.4384 -1.5182 +36228TIP3 OH264075 3.608 11.054 21.005 0.2692 -0.8361 0.2215 +36228TIP3 H164076 3.690 11.019 21.040 1.4720 0.1047 -1.4726 +36228TIP3 H264077 3.540 11.000 21.044 1.7191 -1.8736 1.4295 +36229TIP3 OH264078 0.930 2.544 3.564 0.4545 0.0178 0.3643 +36229TIP3 H164079 0.984 2.568 3.488 1.5084 1.8107 1.5851 +36229TIP3 H264080 0.987 2.561 3.639 -0.8313 -0.9441 1.5912 +36230TIP3 OH264081 10.526 4.182 0.908 0.1768 -0.4082 -0.2689 +36230TIP3 H164082 10.590 4.151 0.973 -0.5279 -1.3192 -0.0033 +36230TIP3 H264083 10.576 4.191 0.827 0.7275 -0.7502 0.0285 +36231TIP3 OH264084 9.414 5.773 2.607 0.2445 -0.0041 0.1884 +36231TIP3 H164085 9.450 5.738 2.689 -2.1637 -1.9563 0.5195 +36231TIP3 H264086 9.471 5.847 2.586 -0.0082 1.7152 4.5236 +36232TIP3 OH264087 2.775 7.623 20.215 0.4862 0.4031 0.8251 +36232TIP3 H164088 2.685 7.651 20.224 -0.5168 -1.6803 -1.4495 +36232TIP3 H264089 2.787 7.556 20.282 0.0622 0.1137 0.6144 +36233TIP3 OH264090 10.426 5.110 3.927 -0.0844 -0.7516 -0.0918 +36233TIP3 H164091 10.509 5.125 3.881 1.2551 1.7774 2.7600 +36233TIP3 H264092 10.449 5.116 4.020 -3.3249 -0.9491 0.8395 +36234TIP3 OH264093 9.929 6.609 0.162 0.1003 -0.3851 -0.1485 +36234TIP3 H164094 9.985 6.619 0.239 -1.1828 1.0975 0.6713 +36234TIP3 H264095 9.866 6.542 0.188 0.4673 -0.8321 -0.4148 +36235TIP3 OH264096 8.363 3.515 0.912 0.2401 0.3896 -0.2442 +36235TIP3 H164097 8.418 3.523 0.990 -1.4305 -0.3506 1.0786 +36235TIP3 H264098 8.423 3.483 0.844 1.1193 -2.3953 1.6371 +36236TIP3 OH264099 2.242 4.312 0.190 -0.7921 0.0903 -0.0007 +36236TIP3 H164100 2.243 4.388 0.248 0.1319 0.1002 -0.0136 +36236TIP3 H264101 2.171 4.330 0.128 -0.9749 0.6569 0.3596 +36237TIP3 OH264102 6.969 0.061 0.552 -0.3067 0.1830 0.1711 +36237TIP3 H164103 6.966 -0.011 0.614 -1.0326 0.1633 0.1301 +36237TIP3 H264104 6.941 0.022 0.469 0.6725 0.2045 -0.1794 +36238TIP3 OH264105 2.091 6.616 19.335 0.0877 0.5309 -0.5195 +36238TIP3 H164106 2.046 6.700 19.327 -0.2936 0.3443 -0.3470 +36238TIP3 H264107 2.130 6.601 19.248 2.1074 1.9645 0.0548 +36239TIP3 OH264108 6.117 8.011 22.124 -0.4873 -0.0315 0.5853 +36239TIP3 H164109 6.109 7.935 22.067 0.6399 -0.0209 0.3910 +36239TIP3 H264110 6.071 8.081 22.077 1.1073 0.1885 -0.7441 +36240TIP3 OH264111 4.085 5.631 21.371 0.6609 0.1169 -0.1426 +36240TIP3 H164112 4.121 5.650 21.285 -0.7304 0.7375 -0.6153 +36240TIP3 H264113 4.159 5.595 21.421 1.1976 -1.3936 -1.9375 +36241TIP3 OH264114 9.510 3.815 1.323 0.1622 0.3622 -0.4142 +36241TIP3 H164115 9.468 3.901 1.314 -1.0104 -0.1735 -0.1955 +36241TIP3 H264116 9.442 3.758 1.357 1.7246 0.0269 2.4709 +36242TIP3 OH264117 5.383 10.024 0.192 0.4134 -0.3431 0.6307 +36242TIP3 H164118 5.376 10.092 0.259 -0.0741 -2.1131 2.4817 +36242TIP3 H264119 5.450 10.057 0.132 -0.3151 2.0640 1.0347 +36243TIP3 OH264120 1.322 4.601 4.177 0.4408 -0.1368 -0.2947 +36243TIP3 H164121 1.249 4.614 4.116 1.0886 -2.8409 -1.8034 +36243TIP3 H264122 1.397 4.582 4.121 1.4761 -1.0191 1.3126 +36244TIP3 OH264123 2.363 8.493 0.309 0.0312 -0.2666 -0.2957 +36244TIP3 H164124 2.441 8.483 0.362 0.1799 0.1509 -0.4265 +36244TIP3 H264125 2.332 8.582 0.327 -0.9144 -0.7217 0.4172 +36245TIP3 OH264126 5.364 4.091 22.323 0.9138 -0.2631 -0.0837 +36245TIP3 H164127 5.368 4.025 22.393 2.2292 -0.1945 -0.0727 +36245TIP3 H264128 5.334 4.171 22.367 -0.1939 -0.7098 0.0020 +36246TIP3 OH264129 3.057 10.782 0.203 -0.1773 -0.2610 0.0609 +36246TIP3 H164130 2.961 10.775 0.210 -0.1626 -0.9919 -0.3528 +36246TIP3 H264131 3.089 10.753 0.288 -0.2708 -1.5214 -0.3268 +36247TIP3 OH264132 1.107 8.916 0.721 0.4347 0.5319 0.5911 +36247TIP3 H164133 1.100 8.979 0.793 0.1262 1.8424 -0.5321 +36247TIP3 H264134 1.040 8.945 0.658 0.8438 -0.4381 -0.3138 +36248TIP3 OH264135 5.501 8.326 2.707 0.0284 -0.2434 -0.1419 +36248TIP3 H164136 5.436 8.271 2.663 0.9363 -0.1824 -1.6300 +36248TIP3 H264137 5.473 8.415 2.687 -0.3012 -0.1795 0.5643 +36249TIP3 OH264138 0.829 7.911 21.898 0.9125 -0.3142 -0.2523 +36249TIP3 H164139 0.821 7.946 21.987 -1.2668 0.7510 -0.7906 +36249TIP3 H264140 0.776 7.831 21.900 0.4561 -0.0262 -0.6979 +36250TIP3 OH264141 8.852 6.928 21.970 -0.1001 -0.2691 -0.1262 +36250TIP3 H164142 8.819 6.848 21.930 1.3043 -1.0284 0.1828 +36250TIP3 H264143 8.841 6.914 22.064 -3.6282 1.6083 -0.0978 +36251TIP3 OH264144 2.507 9.498 21.621 -0.5583 0.5967 -0.4337 +36251TIP3 H164145 2.517 9.409 21.654 3.2858 1.1163 0.1762 +36251TIP3 H264146 2.521 9.490 21.526 1.0639 0.6417 -0.2239 +36252TIP3 OH264147 4.004 10.804 0.548 -1.0304 -0.3040 0.0825 +36252TIP3 H164148 3.954 10.756 0.482 1.3522 0.2434 -2.3081 +36252TIP3 H264149 4.069 10.853 0.497 -0.6442 2.1412 2.7034 +36253TIP3 OH264150 6.002 3.969 23.229 0.2584 -0.0404 -0.0971 +36253TIP3 H164151 6.067 4.003 23.290 -1.2255 1.5365 0.6875 +36253TIP3 H264152 6.006 3.874 23.240 0.6488 0.1645 1.8335 +36254TIP3 OH264153 4.874 4.110 1.046 0.3354 -1.1802 0.3510 +36254TIP3 H164154 4.940 4.153 0.992 0.4263 0.3079 1.6022 +36254TIP3 H264155 4.924 4.066 1.115 0.0648 -0.6331 0.9002 +36255TIP3 OH264156 10.766 4.517 3.266 0.1475 0.3861 -0.5107 +36255TIP3 H164157 10.841 4.550 3.216 1.3482 -0.0571 0.9340 +36255TIP3 H264158 10.797 4.434 3.304 -0.7462 0.6527 0.8549 +36256TIP3 OH264159 6.701 1.857 21.096 -0.1430 -0.2754 -0.2640 +36256TIP3 H164160 6.674 1.931 21.041 -2.3167 -0.2237 0.7608 +36256TIP3 H264161 6.643 1.785 21.069 -1.7867 -0.0383 2.3686 +36257TIP3 OH264162 5.624 6.055 20.769 0.0776 0.7137 -0.6635 +36257TIP3 H164163 5.689 5.991 20.738 -0.0167 1.1244 -1.7454 +36257TIP3 H264164 5.612 6.034 20.862 3.1334 1.7912 0.0885 +36258TIP3 OH264165 5.494 6.066 1.379 0.0835 0.1881 -0.5058 +36258TIP3 H164166 5.531 5.984 1.411 -0.9590 -0.7239 -1.5244 +36258TIP3 H264167 5.409 6.072 1.421 0.0386 0.6055 -0.6516 +36259TIP3 OH264168 5.611 1.714 3.487 -0.2022 0.3271 0.4594 +36259TIP3 H164169 5.517 1.728 3.500 -0.3007 -0.4255 0.6230 +36259TIP3 H264170 5.616 1.637 3.430 0.3220 -0.1524 1.1298 +36260TIP3 OH264171 7.205 10.335 21.647 0.1264 -0.2716 0.0981 +36260TIP3 H164172 7.207 10.410 21.587 -2.9011 0.4034 0.6789 +36260TIP3 H264173 7.276 10.352 21.709 3.2492 -0.8824 -2.9749 +36261TIP3 OH264174 4.333 10.466 22.859 0.2514 -0.0646 0.0302 +36261TIP3 H164175 4.249 10.456 22.905 0.1679 -0.7551 -0.2508 +36261TIP3 H264176 4.313 10.521 22.784 0.1002 -0.0180 0.1037 +36262TIP3 OH264177 5.710 8.167 3.887 0.2576 -0.2460 0.2839 +36262TIP3 H164178 5.677 8.206 3.968 0.3517 -0.5480 0.4704 +36262TIP3 H264179 5.792 8.214 3.869 0.2598 -0.2101 0.3902 +36263TIP3 OH264180 3.795 10.404 22.350 -0.4816 -0.2626 0.4254 +36263TIP3 H164181 3.747 10.391 22.432 -0.8444 0.0711 0.2717 +36263TIP3 H264182 3.737 10.369 22.283 -0.8676 0.8357 0.1550 +36264TIP3 OH264183 9.490 8.159 21.677 -0.2242 0.1589 -0.3807 +36264TIP3 H164184 9.470 8.247 21.707 1.1660 -0.3365 2.2820 +36264TIP3 H264185 9.586 8.155 21.677 -0.1784 -2.1884 2.5920 +36265TIP3 OH264186 2.155 0.040 23.154 -0.3828 0.4489 -0.3343 +36265TIP3 H164187 2.090 0.071 23.217 -0.9457 0.2790 -0.8214 +36265TIP3 H264188 2.178 -0.048 23.183 -0.4379 0.4726 -0.2199 +36266TIP3 OH264189 7.869 11.027 0.615 -0.5142 0.1652 -0.3239 +36266TIP3 H164190 7.826 10.975 0.683 2.0814 -2.3992 -0.4709 +36266TIP3 H264191 7.876 10.968 0.540 1.1522 1.2468 -1.0693 +36267TIP3 OH264192 11.563 1.967 22.811 0.0439 -0.4878 0.2616 +36267TIP3 H164193 11.557 1.906 22.737 2.4968 -0.7759 0.2250 +36267TIP3 H264194 11.524 1.919 22.884 -1.9585 -0.3954 -0.6871 +36268TIP3 OH264195 4.286 3.838 2.654 -0.4415 0.3380 0.1255 +36268TIP3 H164196 4.206 3.787 2.671 0.5969 -1.0182 1.2046 +36268TIP3 H264197 4.284 3.907 2.720 -0.4181 -0.0870 0.5807 +36269TIP3 OH264198 1.656 8.076 1.178 -0.3443 -0.1210 0.4573 +36269TIP3 H164199 1.665 8.145 1.113 -4.4418 1.5201 1.3260 +36269TIP3 H264200 1.630 8.121 1.259 -3.4735 -2.4908 1.0258 +36270TIP3 OH264201 6.832 5.371 2.163 0.2372 -0.0162 -0.3869 +36270TIP3 H164202 6.893 5.416 2.222 2.0634 -1.7768 -0.8301 +36270TIP3 H264203 6.783 5.442 2.121 2.3049 1.5299 -0.3430 +36271TIP3 OH264204 9.296 7.040 23.496 -0.2761 0.2283 0.1886 +36271TIP3 H164205 9.323 6.952 23.470 -0.1743 -0.0387 1.1385 +36271TIP3 H264206 9.228 7.025 23.563 0.0800 0.8601 0.6985 +36272TIP3 OH264207 8.528 8.027 19.151 0.2481 -0.6762 0.0129 +36272TIP3 H164208 8.480 8.107 19.171 -0.5608 -1.8187 3.3555 +36272TIP3 H264209 8.618 8.055 19.137 -0.0474 0.8234 0.9081 +36273TIP3 OH264210 11.177 10.266 2.267 -0.5881 -0.9598 -0.0027 +36273TIP3 H164211 11.205 10.242 2.178 -0.2502 0.6319 -0.3685 +36273TIP3 H264212 11.222 10.350 2.283 -1.2420 -0.8611 1.3795 +36274TIP3 OH264213 5.394 5.221 19.574 -0.1766 0.1938 -0.3637 +36274TIP3 H164214 5.416 5.312 19.591 1.1002 -0.2575 0.6296 +36274TIP3 H264215 5.301 5.221 19.551 -0.1064 1.7653 -0.7063 +36275TIP3 OH264216 6.491 8.836 19.199 -0.2992 -0.3457 -0.1837 +36275TIP3 H164217 6.579 8.811 19.227 -0.5792 -0.8819 0.2198 +36275TIP3 H264218 6.481 8.927 19.229 0.2273 -0.1750 -0.5055 +36276TIP3 OH264219 8.769 5.688 0.338 0.2364 -0.1554 0.4076 +36276TIP3 H164220 8.814 5.617 0.291 -1.5845 -0.0233 -1.6599 +36276TIP3 H264221 8.829 5.762 0.332 -0.2640 0.1431 -2.6628 +36277TIP3 OH264222 2.179 2.263 2.307 0.0390 -0.2580 -0.4722 +36277TIP3 H164223 2.132 2.181 2.323 -1.3453 0.4039 -0.9439 +36277TIP3 H264224 2.237 2.244 2.233 -0.8218 -0.6200 -1.0711 +36278TIP3 OH264225 8.193 8.851 21.825 0.4755 -0.2045 -1.0126 +36278TIP3 H164226 8.256 8.828 21.893 0.9555 -0.6321 -1.5953 +36278TIP3 H264227 8.161 8.767 21.792 1.9669 -0.1145 -2.8976 +36279TIP3 OH264228 9.785 10.814 1.147 -0.0674 0.0898 -0.0408 +36279TIP3 H164229 9.785 10.822 1.242 1.4733 1.4528 -0.1120 +36279TIP3 H264230 9.853 10.748 1.129 -0.3768 -0.1874 -0.2135 +36280TIP3 OH264231 6.650 6.215 1.273 -0.5465 -0.0817 -0.2310 +36280TIP3 H164232 6.695 6.273 1.334 -0.7496 0.2053 -0.3499 +36280TIP3 H264233 6.719 6.164 1.232 -0.4409 -0.6389 0.6025 +36281TIP3 OH264234 7.954 6.550 22.519 0.1381 -0.3627 -0.1982 +36281TIP3 H164235 8.003 6.594 22.588 0.9124 -1.0374 -0.3028 +36281TIP3 H264236 8.012 6.480 22.489 -1.1173 -1.5537 0.0671 +36282TIP3 OH264237 8.767 11.311 22.614 -0.3435 -0.8203 0.1822 +36282TIP3 H164238 8.860 11.294 22.631 -0.5860 -3.0491 -0.3198 +36282TIP3 H264239 8.743 11.379 22.677 1.9726 0.9674 -0.7474 +36283TIP3 OH264240 4.706 2.451 4.096 0.3958 0.1925 0.4032 +36283TIP3 H164241 4.767 2.514 4.135 -2.5837 1.4731 3.5195 +36283TIP3 H264242 4.709 2.375 4.154 0.1359 -0.3790 -0.3115 +36284TIP3 OH264243 10.453 0.748 23.427 0.1139 -0.1950 -0.4794 +36284TIP3 H164244 10.546 0.766 23.441 0.4504 -1.4459 -0.9299 +36284TIP3 H264245 10.407 0.814 23.479 1.2562 -0.2746 0.6863 +36285TIP3 OH264246 4.080 9.343 0.719 0.2082 0.0336 -0.3843 +36285TIP3 H164247 4.103 9.327 0.627 0.8222 0.8263 -0.3842 +36285TIP3 H264248 3.985 9.339 0.721 0.2500 -2.5500 -0.5540 +36286TIP3 OH264249 11.377 10.939 3.195 0.3200 -0.7815 -0.0228 +36286TIP3 H164250 11.369 10.852 3.235 -0.8400 -0.4509 0.5094 +36286TIP3 H264251 11.389 10.922 3.102 -1.4481 -1.5168 -0.1516 +36287TIP3 OH264252 8.933 0.966 0.421 -0.0665 0.1507 -0.2224 +36287TIP3 H164253 8.887 1.046 0.447 -0.5328 -0.1781 -0.0293 +36287TIP3 H264254 8.977 0.936 0.500 -2.1296 -1.2860 0.4424 +36288TIP3 OH264255 6.405 2.766 22.022 0.0915 -0.1693 0.2741 +36288TIP3 H164256 6.381 2.850 22.060 -1.9358 -1.7206 2.6812 +36288TIP3 H264257 6.473 2.732 22.079 0.3629 -0.5215 -0.2472 +36289TIP3 OH264258 1.627 5.574 21.133 -0.0586 0.2230 -0.4398 +36289TIP3 H164259 1.651 5.631 21.060 1.1117 -0.6611 -0.7669 +36289TIP3 H264260 1.532 5.583 21.140 -0.2847 -0.1455 -2.4743 +36290TIP3 OH264261 1.432 3.639 0.895 -0.0862 0.1487 -0.2919 +36290TIP3 H164262 1.355 3.689 0.921 -0.2212 -0.1268 -0.1516 +36290TIP3 H264263 1.485 3.632 0.975 0.4466 0.9680 -0.5595 +36291TIP3 OH264264 1.804 0.979 4.137 -0.2019 -0.5319 -0.1398 +36291TIP3 H164265 1.823 0.904 4.193 -0.0141 -0.2641 0.1580 +36291TIP3 H264266 1.710 0.996 4.150 -0.0675 -0.2085 0.4194 +36292TIP3 OH264267 0.081 7.466 20.435 0.0267 -0.1374 -0.0033 +36292TIP3 H164268 0.051 7.378 20.458 -0.6119 0.5070 1.8574 +36292TIP3 H264269 0.009 7.503 20.384 -0.6781 0.0147 1.0527 +36293TIP3 OH264270 1.758 8.156 3.338 0.4738 0.0066 -0.1739 +36293TIP3 H164271 1.777 8.066 3.366 0.1656 -0.1137 -0.3434 +36293TIP3 H264272 1.844 8.193 3.317 0.6466 -0.1059 0.3084 +36294TIP3 OH264273 6.250 10.020 21.622 0.4763 -0.6594 -0.2840 +36294TIP3 H164274 6.304 9.978 21.689 -0.2120 0.5868 1.0988 +36294TIP3 H264275 6.163 10.027 21.662 0.4683 1.7130 -0.5730 +36295TIP3 OH264276 11.139 8.662 19.982 -0.5417 -0.5181 -0.1262 +36295TIP3 H164277 11.063 8.619 19.944 -0.5466 0.1990 -0.9352 +36295TIP3 H264278 11.195 8.589 20.011 -0.9326 -1.0635 -0.7130 +36296TIP3 OH264279 4.951 9.187 23.229 -0.2363 0.0471 0.7316 +36296TIP3 H164280 5.023 9.139 23.189 -0.0811 0.6435 0.2798 +36296TIP3 H264281 4.979 9.279 23.228 -1.9153 0.6202 -1.5352 +36297TIP3 OH264282 3.656 8.146 3.506 -0.0798 -0.2010 -0.0193 +36297TIP3 H164283 3.604 8.065 3.503 -2.1841 1.0546 0.2896 +36297TIP3 H264284 3.663 8.173 3.414 -1.4933 0.4822 0.0424 +36298TIP3 OH264285 5.972 4.497 20.005 -0.0352 -0.2316 0.0182 +36298TIP3 H164286 6.022 4.542 20.073 -0.0103 -0.9287 0.4705 +36298TIP3 H264287 5.947 4.413 20.045 -0.3295 -0.4976 -0.7072 +36299TIP3 OH264288 5.519 9.729 3.643 -0.5194 -0.1577 0.2059 +36299TIP3 H164289 5.590 9.710 3.704 -0.1979 -0.0432 -0.1292 +36299TIP3 H264290 5.559 9.784 3.576 -0.6709 -0.9554 -0.5496 +36300TIP3 OH264291 7.465 2.888 23.218 0.0276 -0.5101 -0.2100 +36300TIP3 H164292 7.385 2.862 23.171 -0.1848 0.3037 -0.3043 +36300TIP3 H264293 7.470 2.826 23.291 -1.0696 -0.1535 0.1902 +36301TIP3 OH264294 2.487 2.318 1.474 -0.3010 0.1471 0.2091 +36301TIP3 H164295 2.559 2.319 1.410 -0.9330 1.8598 -0.5273 +36301TIP3 H264296 2.413 2.280 1.426 -0.8388 1.6389 -0.1917 +36302TIP3 OH264297 4.353 6.611 1.562 0.5972 -0.5916 -0.2366 +36302TIP3 H164298 4.359 6.626 1.468 0.2700 -0.2688 -0.2080 +36302TIP3 H264299 4.387 6.522 1.575 1.5158 -0.2885 -0.5448 +36303TIP3 OH264300 1.531 1.194 22.412 -0.6296 -0.3445 -0.0160 +36303TIP3 H164301 1.515 1.121 22.353 0.7426 -0.2429 -0.5613 +36303TIP3 H264302 1.509 1.272 22.361 -2.2834 -0.3562 0.6315 +36304TIP3 OH264303 2.593 1.920 22.214 0.0163 0.2632 0.1945 +36304TIP3 H164304 2.563 1.963 22.134 0.9641 0.1037 -0.2659 +36304TIP3 H264305 2.559 1.975 22.285 -2.2831 -0.5155 -0.2219 +36305TIP3 OH264306 3.106 9.396 2.472 0.1118 -0.0581 0.6566 +36305TIP3 H164307 3.058 9.332 2.525 0.9527 -1.2023 0.0751 +36305TIP3 H264308 3.063 9.480 2.491 -1.2690 -0.8431 1.1303 +36306TIP3 OH264309 0.493 7.540 20.764 -0.0398 -0.8575 0.0870 +36306TIP3 H164310 0.419 7.542 20.704 -0.0152 -0.4598 0.0715 +36306TIP3 H264311 0.465 7.591 20.840 1.0339 1.2537 -0.8621 +36307TIP3 OH264312 3.298 10.251 22.477 0.2256 -0.3323 -0.0223 +36307TIP3 H164313 3.240 10.217 22.409 -0.1657 0.6490 -0.1991 +36307TIP3 H264314 3.343 10.325 22.436 1.8242 -1.2478 0.0354 +36308TIP3 OH264315 3.834 10.798 1.713 0.0477 0.2194 -0.3661 +36308TIP3 H164316 3.906 10.736 1.711 0.3731 0.6058 -1.0639 +36308TIP3 H264317 3.850 10.856 1.638 -1.2547 0.0062 -0.8253 +36309TIP3 OH264318 2.396 10.608 20.734 0.0381 0.1854 0.3303 +36309TIP3 H164319 2.435 10.618 20.821 0.7485 -1.5588 0.2578 +36309TIP3 H264320 2.373 10.697 20.707 1.6704 0.9878 1.4458 +36310TIP3 OH264321 1.054 2.321 4.198 -0.1669 -0.1147 -0.1062 +36310TIP3 H164322 1.015 2.301 4.283 1.1726 0.5107 0.6934 +36310TIP3 H264323 1.117 2.390 4.216 -0.7050 0.8931 -1.8326 +36311TIP3 OH264324 3.879 0.830 21.269 -0.1177 -0.2403 0.4559 +36311TIP3 H164325 3.787 0.840 21.293 0.0386 0.9925 0.6547 +36311TIP3 H264326 3.881 0.847 21.175 0.0265 0.8844 0.6385 +36312TIP3 OH264327 2.600 7.700 19.508 0.3637 -0.1549 0.2121 +36312TIP3 H164328 2.629 7.675 19.596 1.9387 0.2466 -0.1652 +36312TIP3 H264329 2.644 7.638 19.450 0.1196 0.2085 -0.3630 +36313TIP3 OH264330 7.718 3.205 0.269 -0.2470 -0.0714 0.2233 +36313TIP3 H164331 7.703 3.297 0.291 0.9771 0.2267 -0.1162 +36313TIP3 H264332 7.671 3.157 0.337 -0.6658 0.7987 0.5730 +36314TIP3 OH264333 9.492 2.105 1.530 -0.4728 0.2190 -0.1724 +36314TIP3 H164334 9.458 2.145 1.450 0.0979 -0.1485 -0.6103 +36314TIP3 H264335 9.457 2.016 1.530 0.0306 0.0193 -0.3361 +36315TIP3 OH264336 3.279 7.486 21.211 -0.1372 -0.0673 -0.5871 +36315TIP3 H164337 3.197 7.527 21.184 0.0295 -0.0416 -1.0484 +36315TIP3 H264338 3.257 7.442 21.293 -0.4625 0.4445 -0.3921 +36316TIP3 OH264339 9.263 4.334 23.456 -0.7881 -0.1001 0.2652 +36316TIP3 H164340 9.231 4.244 23.449 -0.5070 -0.1713 -0.1132 +36316TIP3 H264341 9.316 4.347 23.378 -0.9083 0.4275 0.2655 +36317TIP3 OH264342 11.468 2.692 22.195 0.2225 -0.0437 0.1495 +36317TIP3 H164343 11.443 2.753 22.125 0.8859 -0.3589 -0.3766 +36317TIP3 H264344 11.499 2.749 22.266 -1.0074 0.3056 0.4328 +36318TIP3 OH264345 8.322 1.926 22.434 0.8008 0.4870 0.0996 +36318TIP3 H164346 8.251 1.943 22.495 1.9003 1.1977 1.2476 +36318TIP3 H264347 8.290 1.855 22.378 -0.9633 1.1063 0.2649 +36319TIP3 OH264348 9.160 6.452 20.260 0.2562 0.1321 0.1146 +36319TIP3 H164349 9.180 6.546 20.263 -0.7292 0.3984 -1.0277 +36319TIP3 H264350 9.089 6.441 20.324 0.0792 0.2481 -0.0605 +36320TIP3 OH264351 2.067 4.764 23.386 0.2627 -0.0568 -0.2841 +36320TIP3 H164352 2.099 4.793 23.301 -0.0584 0.8255 -0.1131 +36320TIP3 H264353 2.138 4.710 23.421 1.8831 2.3445 0.3573 +36321TIP3 OH264354 7.265 4.089 1.417 0.1914 -0.0041 0.1770 +36321TIP3 H164355 7.290 4.181 1.427 3.6982 -0.8082 0.0581 +36321TIP3 H264356 7.296 4.047 1.497 1.0399 -1.4771 -0.8806 +36322TIP3 OH264357 8.875 1.856 2.988 -0.4492 0.7395 -0.9938 +36322TIP3 H164358 8.910 1.767 2.990 -0.9796 0.4919 -2.1247 +36322TIP3 H264359 8.785 1.848 3.019 -0.0032 1.1580 0.5098 +36323TIP3 OH264360 1.920 1.878 1.197 -0.7276 0.2466 0.5660 +36323TIP3 H164361 1.850 1.821 1.166 -0.6899 -0.7427 2.1749 +36323TIP3 H264362 1.886 1.967 1.188 -0.9498 -0.0110 -1.5961 +36324TIP3 OH264363 1.665 4.886 19.502 0.0507 0.0582 0.1825 +36324TIP3 H164364 1.658 4.852 19.412 -0.8099 -0.4115 0.4121 +36324TIP3 H264365 1.753 4.860 19.531 0.8819 1.4263 -0.9948 +36325TIP3 OH264366 5.114 8.148 2.842 0.3576 -0.5358 -0.0326 +36325TIP3 H164367 5.100 8.236 2.806 1.3080 -0.6656 -0.7561 +36325TIP3 H264368 5.143 8.096 2.767 1.7659 -0.9684 0.7784 +36326TIP3 OH264369 3.414 2.412 20.890 -0.8066 -0.5089 0.3639 +36326TIP3 H164370 3.419 2.340 20.954 -1.3869 -0.2498 0.7128 +36326TIP3 H264371 3.320 2.434 20.886 -0.8580 -0.8853 -0.9953 +36327TIP3 OH264372 3.799 3.231 3.166 -0.0156 -0.1568 0.2071 +36327TIP3 H164373 3.833 3.176 3.236 1.7958 -0.7590 -1.0689 +36327TIP3 H264374 3.826 3.319 3.190 -1.6511 0.0458 1.5128 +36328TIP3 OH264375 7.023 4.580 20.716 0.3715 0.0181 0.2212 +36328TIP3 H164376 7.095 4.630 20.678 0.1794 0.4687 0.4366 +36328TIP3 H264377 6.982 4.535 20.642 1.4878 -1.0570 0.2246 +36329TIP3 OH264378 10.404 4.725 19.929 0.5219 0.1719 0.5517 +36329TIP3 H164379 10.417 4.813 19.964 -0.0239 1.1930 -1.6113 +36329TIP3 H264380 10.314 4.702 19.953 1.0830 -0.3714 2.2274 +36330TIP3 OH264381 10.555 1.184 0.420 -0.5423 -0.1466 -0.3170 +36330TIP3 H164382 10.541 1.275 0.393 0.0379 0.0031 -0.1360 +36330TIP3 H264383 10.565 1.136 0.338 -1.6100 -0.1860 -0.4372 +36331TIP3 OH264384 3.786 9.788 2.825 0.0219 0.0117 0.1712 +36331TIP3 H164385 3.752 9.810 2.912 0.2744 0.2742 0.2058 +36331TIP3 H264386 3.861 9.846 2.813 0.1519 -0.2117 -0.1127 +36332TIP3 OH264387 2.223 7.535 23.493 -0.0498 0.0179 -0.2825 +36332TIP3 H164388 2.131 7.513 23.501 -0.3129 1.2548 0.3998 +36332TIP3 H264389 2.261 7.465 23.440 -0.9685 -1.5975 1.1168 +36333TIP3 OH264390 2.928 4.157 21.895 -0.1834 -0.1825 0.2578 +36333TIP3 H164391 2.840 4.146 21.931 0.0617 -0.5475 0.7691 +36333TIP3 H264392 2.984 4.104 21.952 0.2374 -0.6725 -0.5897 +36334TIP3 OH264393 4.028 4.320 2.576 -0.4379 -0.3604 0.1510 +36334TIP3 H164394 3.994 4.378 2.507 -1.0431 0.6795 1.2899 +36334TIP3 H264395 4.057 4.242 2.529 0.3226 0.8229 -1.4362 +36335TIP3 OH264396 4.516 7.925 21.374 0.3960 -0.1152 -0.1432 +36335TIP3 H164397 4.421 7.930 21.383 0.3454 -0.5569 -0.4034 +36335TIP3 H264398 4.543 7.860 21.440 0.3903 -0.8271 -0.8249 +36336TIP3 OH264399 7.331 9.927 19.920 -0.6417 0.2933 0.2617 +36336TIP3 H164400 7.290 9.859 19.974 -0.5162 0.6353 0.7946 +36336TIP3 H264401 7.412 9.948 19.966 -1.0619 1.3674 0.5320 +36337TIP3 OH264402 6.544 4.579 1.612 -0.4364 0.1504 0.1695 +36337TIP3 H164403 6.598 4.501 1.626 -1.5129 -0.6333 0.0746 +36337TIP3 H264404 6.459 4.557 1.650 -0.1326 2.1436 2.2589 +36338TIP3 OH264405 9.323 0.073 21.763 -0.4949 0.1898 -0.0127 +36338TIP3 H164406 9.235 0.052 21.731 -0.9365 0.3444 1.0518 +36338TIP3 H264407 9.323 0.044 21.854 0.3429 0.8029 0.1946 +36339TIP3 OH264408 7.025 8.602 2.853 0.0579 0.1080 0.4980 +36339TIP3 H164409 7.075 8.599 2.772 -0.5034 -0.0425 0.1507 +36339TIP3 H264410 7.050 8.685 2.894 -1.5400 1.4383 -1.0818 +36340TIP3 OH264411 8.468 3.314 2.826 -0.3920 0.5924 0.0913 +36340TIP3 H164412 8.464 3.251 2.755 -0.3837 0.1814 0.4513 +36340TIP3 H264413 8.377 3.336 2.844 -0.5034 -0.5455 1.0386 +36341TIP3 OH264414 3.549 8.970 3.344 -0.5949 -0.0088 0.2615 +36341TIP3 H164415 3.614 8.985 3.276 0.7934 -0.1478 1.4952 +36341TIP3 H264416 3.501 9.053 3.350 0.5827 0.6871 0.4468 +36342TIP3 OH264417 10.955 11.326 1.746 -0.4423 0.4828 -0.6270 +36342TIP3 H164418 10.872 11.327 1.794 -0.5259 0.1636 -0.7696 +36342TIP3 H264419 10.940 11.268 1.672 -0.4102 1.2176 -1.2253 +36343TIP3 OH264420 2.641 8.846 2.465 0.0508 -0.0598 0.2305 +36343TIP3 H164421 2.659 8.821 2.374 -1.3464 0.9908 -0.3817 +36343TIP3 H264422 2.663 8.939 2.469 -2.2205 0.5335 0.2350 +36344TIP3 OH264423 1.205 2.583 21.496 -0.4022 0.0581 -0.6629 +36344TIP3 H164424 1.295 2.566 21.524 -0.6273 -0.8815 -0.4905 +36344TIP3 H264425 1.196 2.538 21.413 -0.7090 0.1736 -0.6970 +36345TIP3 OH264426 7.781 8.828 1.701 -0.2092 -0.0298 0.6082 +36345TIP3 H164427 7.732 8.907 1.722 0.1445 0.5762 -0.7480 +36345TIP3 H264428 7.865 8.838 1.745 -0.2161 0.2949 0.5490 +36346TIP3 OH264429 7.989 5.255 20.005 -0.2894 0.2265 -0.0213 +36346TIP3 H164430 8.030 5.183 20.054 2.3192 0.7889 -1.1942 +36346TIP3 H264431 7.957 5.315 20.072 -0.5474 -0.9569 0.9551 +36347TIP3 OH264432 1.616 10.979 0.531 -0.2171 0.3033 -0.2892 +36347TIP3 H164433 1.611 10.996 0.437 2.2502 1.3254 -0.3017 +36347TIP3 H264434 1.641 10.887 0.537 -0.6636 0.1563 -0.6126 +36348TIP3 OH264435 0.157 10.686 23.513 0.3310 -0.3749 -0.3870 +36348TIP3 H164436 0.164 10.615 23.577 -2.6659 -1.6996 -1.3157 +36348TIP3 H264437 0.196 10.650 23.433 -0.4567 -0.7026 -0.6340 +36349TIP3 OH264438 10.129 1.109 2.828 -0.0268 -0.0924 0.4370 +36349TIP3 H164439 10.105 1.102 2.736 -1.5334 0.6055 0.7523 +36349TIP3 H264440 10.215 1.152 2.827 1.1921 -2.3556 -0.7002 +36350TIP3 OH264441 0.825 2.310 1.811 -0.1321 0.7465 0.2673 +36350TIP3 H164442 0.778 2.240 1.857 0.5233 1.0568 1.4479 +36350TIP3 H264443 0.891 2.339 1.874 1.4530 0.5135 -1.2449 +36351TIP3 OH264444 10.001 1.909 21.899 -0.4582 -0.0824 -0.4480 +36351TIP3 H164445 9.930 1.972 21.908 -1.2082 -1.0364 0.6605 +36351TIP3 H264446 10.040 1.928 21.814 0.7447 3.2660 0.6786 +36352TIP3 OH264447 0.128 1.929 22.808 0.2514 0.4620 -0.0729 +36352TIP3 H164448 0.172 2.008 22.777 1.4629 -0.7940 -1.7676 +36352TIP3 H264449 0.037 1.955 22.821 0.9078 2.4763 0.9137 +36353TIP3 OH264450 7.351 3.699 4.782 -0.0049 -0.1800 -0.2147 +36353TIP3 H164451 7.287 3.765 4.754 -0.2229 -0.9219 -1.5321 +36353TIP3 H264452 7.436 3.743 4.774 -0.1082 -0.1669 -1.5023 +36354TIP3 OH264453 5.005 1.364 2.747 -0.0752 -0.6465 0.0366 +36354TIP3 H164454 5.084 1.312 2.757 1.0259 0.7713 -0.9010 +36354TIP3 H264455 4.957 1.322 2.675 -0.0541 -1.3487 0.4261 +36355TIP3 OH264456 3.242 2.453 3.701 0.1764 -0.3005 0.0275 +36355TIP3 H164457 3.147 2.467 3.700 0.3949 1.8553 -2.3192 +36355TIP3 H264458 3.252 2.358 3.708 -2.1244 -0.5420 0.8700 +36356TIP3 OH264459 7.657 4.404 20.531 0.3554 -0.2693 -0.3166 +36356TIP3 H164460 7.691 4.489 20.505 -2.1180 0.5742 -1.1204 +36356TIP3 H264461 7.658 4.405 20.626 -0.3646 1.0202 -0.2983 +36357TIP3 OH264462 8.561 7.001 0.276 0.4041 0.0929 -0.2473 +36357TIP3 H164463 8.655 6.987 0.289 0.4958 1.5386 0.9472 +36357TIP3 H264464 8.520 6.920 0.307 1.2652 -0.9071 -1.6045 +36358TIP3 OH264465 11.463 1.153 22.623 -0.1470 -0.2752 -0.6514 +36358TIP3 H164466 11.472 1.102 22.542 0.8294 -3.0619 1.0676 +36358TIP3 H264467 11.553 1.166 22.653 -0.5391 0.0337 0.4047 +36359TIP3 OH264468 3.679 11.276 19.795 -0.2401 -0.1202 -0.8276 +36359TIP3 H164469 3.637 11.301 19.877 -2.2897 -0.3318 -1.7700 +36359TIP3 H264470 3.725 11.195 19.815 1.5033 1.1776 0.7404 +36360TIP3 OH264471 0.844 7.497 3.005 -0.5503 0.0971 -0.0108 +36360TIP3 H164472 0.749 7.490 3.014 -0.7839 -0.3060 -2.1061 +36360TIP3 H264473 0.859 7.588 2.979 -0.2119 0.4772 1.4253 +36361TIP3 OH264474 10.944 1.761 21.582 0.3172 0.1625 0.3252 +36361TIP3 H164475 10.904 1.792 21.501 -0.7560 0.0080 0.7804 +36361TIP3 H264476 10.892 1.685 21.608 0.3280 0.5001 1.4157 +36362TIP3 OH264477 3.763 10.981 3.500 0.8527 -0.1561 0.0119 +36362TIP3 H164478 3.693 10.918 3.514 2.2774 -1.7048 0.4782 +36362TIP3 H264479 3.742 11.053 3.560 -1.9988 0.9748 -2.1263 +36363TIP3 OH264480 3.373 10.198 20.707 -0.2986 -0.2496 0.0965 +36363TIP3 H164481 3.372 10.185 20.612 1.5439 -2.3509 0.2968 +36363TIP3 H264482 3.410 10.286 20.718 -0.6173 0.0552 -1.1175 +36364TIP3 OH264483 1.562 3.729 22.809 -0.1101 -0.5234 -0.0106 +36364TIP3 H164484 1.477 3.732 22.853 0.3685 -2.0544 1.0931 +36364TIP3 H264485 1.540 3.730 22.716 -1.2323 0.7344 0.2216 +36365TIP3 OH264486 2.482 3.664 20.623 -0.0258 -0.3262 -0.4583 +36365TIP3 H164487 2.447 3.749 20.596 -0.2052 -0.2843 -0.0929 +36365TIP3 H264488 2.473 3.663 20.718 -1.2946 -1.2964 -0.5518 +36366TIP3 OH264489 5.377 10.394 20.641 -0.1383 0.1209 0.2898 +36366TIP3 H164490 5.382 10.485 20.671 -1.0591 -0.2926 1.7917 +36366TIP3 H264491 5.467 10.372 20.616 0.1863 1.2749 0.4080 +36367TIP3 OH264492 10.119 4.695 21.050 -0.1646 -0.2682 -0.8124 +36367TIP3 H164493 10.064 4.740 21.114 0.9288 1.7057 -1.1797 +36367TIP3 H264494 10.120 4.604 21.079 0.7575 0.6173 2.3087 +36368TIP3 OH264495 10.747 8.886 21.062 -0.1208 -0.3260 0.5669 +36368TIP3 H164496 10.788 8.830 20.997 0.2598 1.9723 -1.3275 +36368TIP3 H264497 10.784 8.973 21.046 -2.6313 1.0371 1.5087 +36369TIP3 OH264498 0.908 7.585 22.645 0.4781 -0.0923 0.5034 +36369TIP3 H164499 0.890 7.498 22.607 -0.5722 -0.3357 1.4903 +36369TIP3 H264500 0.982 7.570 22.704 1.0247 -0.0667 -0.1610 +36370TIP3 OH264501 9.360 7.548 20.882 0.9171 0.6864 0.2647 +36370TIP3 H164502 9.309 7.628 20.870 -1.1711 -0.5436 0.4120 +36370TIP3 H264503 9.373 7.514 20.794 0.7442 0.5866 0.2765 +36371TIP3 OH264504 6.877 10.978 21.540 -0.1989 -0.3174 0.0087 +36371TIP3 H164505 6.856 10.885 21.544 0.6044 -0.5563 -0.9397 +36371TIP3 H264506 6.845 11.007 21.455 1.5219 -0.2567 -0.6574 +36372TIP3 OH264507 7.757 1.661 20.772 -0.0212 0.6222 -0.0179 +36372TIP3 H164508 7.721 1.713 20.700 0.2916 0.2965 -0.4205 +36372TIP3 H264509 7.688 1.659 20.838 -0.6495 0.2139 -0.6705 +36373TIP3 OH264510 5.063 5.802 23.246 -0.0816 -0.5068 0.1728 +36373TIP3 H164511 5.078 5.880 23.193 0.4193 -0.7588 -0.0639 +36373TIP3 H264512 5.149 5.784 23.285 -0.5515 -0.0308 1.4771 +36374TIP3 OH264513 10.672 1.775 2.654 -0.1593 0.0233 -0.0846 +36374TIP3 H164514 10.741 1.713 2.631 0.3775 0.0839 1.2969 +36374TIP3 H264515 10.592 1.723 2.653 0.5193 -1.3287 3.2171 +36375TIP3 OH264516 6.101 1.580 0.677 0.1981 -0.1552 -0.8293 +36375TIP3 H164517 6.136 1.491 0.678 0.3313 -0.1093 -1.1903 +36375TIP3 H264518 6.176 1.636 0.655 -0.3464 -0.1871 -3.0148 +36376TIP3 OH264519 0.934 3.724 0.579 -0.5035 0.3501 -0.5727 +36376TIP3 H164520 0.842 3.727 0.607 -0.8194 -0.6834 -1.4124 +36376TIP3 H264521 0.984 3.743 0.658 -1.4472 1.3321 -0.1862 +36377TIP3 OH264522 6.583 3.822 1.109 -0.0686 -0.0118 -0.4277 +36377TIP3 H164523 6.620 3.823 1.021 -1.8892 0.9561 -1.2450 +36377TIP3 H264524 6.640 3.880 1.160 1.0700 -0.6733 -0.9236 +36378TIP3 OH264525 11.575 5.696 2.616 -0.2397 -0.0000 -0.4161 +36378TIP3 H164526 11.564 5.690 2.711 -0.3678 0.6904 -0.3791 +36378TIP3 H264527 11.640 5.630 2.595 -0.9787 -0.8879 0.0099 +36379TIP3 OH264528 5.664 11.084 21.567 -0.1417 0.4598 -0.0097 +36379TIP3 H164529 5.660 11.042 21.653 -0.2602 2.6002 1.0784 +36379TIP3 H264530 5.661 11.011 21.505 1.0258 -1.2013 1.7907 +36380TIP3 OH264531 7.059 6.838 22.856 0.4389 -0.5354 0.2080 +36380TIP3 H164532 6.979 6.814 22.903 0.7373 1.3207 1.8030 +36380TIP3 H264533 7.105 6.897 22.916 3.0133 -1.5057 -0.6638 +36381TIP3 OH264534 9.515 0.191 23.415 0.1338 -0.2080 0.2469 +36381TIP3 H164535 9.547 0.261 23.357 0.7220 -0.0648 0.7408 +36381TIP3 H264536 9.547 0.215 23.502 0.0461 -0.9160 0.4805 +36382TIP3 OH264537 1.372 6.906 2.022 0.0277 0.4862 0.7099 +36382TIP3 H164538 1.345 6.996 2.005 -0.1877 0.3551 0.3446 +36382TIP3 H264539 1.299 6.868 2.071 0.7536 0.9375 2.1999 +36383TIP3 OH264540 3.990 3.827 21.016 0.5685 -0.2272 0.4639 +36383TIP3 H164541 4.051 3.889 20.974 0.7708 -0.2487 0.7246 +36383TIP3 H264542 3.923 3.883 21.055 2.2202 0.0517 3.1408 +36384TIP3 OH264543 9.555 11.389 23.402 0.8590 -1.0324 -0.5412 +36384TIP3 H164544 9.491 11.352 23.462 1.2591 0.9486 1.2219 +36384TIP3 H264545 9.585 11.315 23.349 -0.0807 -2.7113 1.1866 +36385TIP3 OH264546 5.858 6.861 22.089 -0.1108 -0.0340 0.0447 +36385TIP3 H164547 5.784 6.919 22.072 0.8102 1.2289 0.1460 +36385TIP3 H264548 5.927 6.893 22.031 0.1094 -1.7178 -0.6544 +36386TIP3 OH264549 11.486 8.647 0.868 -0.1004 -0.1409 0.6939 +36386TIP3 H164550 11.485 8.556 0.839 -0.3493 -0.9209 2.9692 +36386TIP3 H264551 11.455 8.644 0.958 1.5989 1.9926 1.4342 +36387TIP3 OH264552 1.108 9.771 3.973 -0.0760 -0.2299 -0.2057 +36387TIP3 H164553 1.148 9.684 3.969 -1.2144 -0.7476 -0.9257 +36387TIP3 H264554 1.074 9.786 3.885 0.6575 1.2348 -0.2688 +36388TIP3 OH264555 11.295 9.921 3.144 0.0240 0.7985 0.9461 +36388TIP3 H164556 11.361 9.971 3.095 -0.6798 0.8544 0.0376 +36388TIP3 H264557 11.251 9.986 3.199 -1.1867 1.3011 -0.5524 +36389TIP3 OH264558 11.164 8.907 21.614 -0.8261 0.1940 0.5369 +36389TIP3 H164559 11.137 8.825 21.655 -1.2819 -1.0705 -2.0835 +36389TIP3 H264560 11.082 8.952 21.593 -0.7534 -0.3675 -1.1266 +36390TIP3 OH264561 9.768 6.749 0.609 -0.1973 0.5149 -0.0697 +36390TIP3 H164562 9.742 6.706 0.690 -0.7193 1.3736 0.2274 +36390TIP3 H264563 9.686 6.780 0.571 -0.0983 -0.8402 -1.5079 +36391TIP3 OH264564 8.951 7.590 3.483 0.2672 -0.7113 -0.6360 +36391TIP3 H164565 8.983 7.552 3.401 -0.8004 0.3448 -1.5724 +36391TIP3 H264566 8.856 7.580 3.479 0.1078 0.4020 -0.0989 +36392TIP3 OH264567 0.551 5.011 22.029 -0.5245 -0.6037 -0.1275 +36392TIP3 H164568 0.523 5.088 22.078 0.1883 0.8092 -1.8467 +36392TIP3 H264569 0.644 5.001 22.051 0.4099 1.3542 -2.6638 +36393TIP3 OH264570 11.150 5.571 2.036 0.3261 0.0445 -0.3204 +36393TIP3 H164571 11.156 5.484 2.076 0.6639 1.1944 2.3207 +36393TIP3 H264572 11.240 5.594 2.015 0.1701 -0.4740 -1.6185 +36394TIP3 OH264573 2.373 4.541 19.522 -0.0820 -0.5410 -0.4318 +36394TIP3 H164574 2.407 4.496 19.445 2.3680 0.4866 -0.0431 +36394TIP3 H264575 2.422 4.503 19.595 -1.2054 -0.3555 0.4483 +36395TIP3 OH264576 8.341 11.177 18.673 -0.3029 0.7658 -0.8680 +36395TIP3 H164577 8.314 11.101 18.725 -0.5748 -0.3307 -2.5255 +36395TIP3 H264578 8.403 11.142 18.609 3.6215 2.8525 1.4246 +36396TIP3 OH264579 11.717 11.563 3.470 0.0873 0.0192 0.2331 +36396TIP3 H164580 11.635 11.603 3.441 0.3539 -0.4023 -1.1500 +36396TIP3 H264581 11.696 11.529 3.557 -1.1187 0.1743 0.0330 +36397TIP3 OH264582 5.050 4.371 20.498 0.4993 0.6625 0.1831 +36397TIP3 H164583 5.115 4.327 20.442 0.9309 0.3497 0.9166 +36397TIP3 H264584 5.028 4.306 20.564 -0.7063 0.7065 -0.1561 +36398TIP3 OH264585 6.527 9.307 2.900 -0.4242 -0.2266 0.2438 +36398TIP3 H164586 6.607 9.282 2.853 -0.1239 -0.2947 0.7804 +36398TIP3 H264587 6.472 9.349 2.834 0.3310 0.4161 0.0031 +36399TIP3 OH264588 9.330 2.224 3.021 0.4113 -0.2981 0.2544 +36399TIP3 H164589 9.372 2.227 3.107 1.7284 -0.4588 -0.3572 +36399TIP3 H264590 9.324 2.131 3.000 1.5500 -0.2273 -0.4861 +36400TIP3 OH264591 0.781 6.401 21.528 0.1682 -0.1427 0.1059 +36400TIP3 H164592 0.750 6.465 21.592 0.0950 0.0162 -0.0870 +36400TIP3 H264593 0.869 6.378 21.557 0.1526 -0.0377 0.2380 +36401TIP3 OH264594 0.547 1.040 21.440 -0.3438 -0.3088 -0.3684 +36401TIP3 H164595 0.470 1.044 21.496 1.7303 1.2936 2.7053 +36401TIP3 H264596 0.575 0.949 21.442 -0.4195 -0.3217 1.1820 +36402TIP3 OH264597 5.462 0.990 22.968 -0.3159 0.1686 0.5099 +36402TIP3 H164598 5.433 1.005 23.058 -2.1626 -1.9560 0.3705 +36402TIP3 H264599 5.486 0.897 22.966 2.1532 0.7562 -0.6139 +36403TIP3 OH264600 11.247 1.850 21.502 0.1476 -0.1314 -0.1291 +36403TIP3 H164601 11.313 1.917 21.520 -0.9301 0.6555 1.1033 +36403TIP3 H264602 11.206 1.878 21.420 -0.1841 0.6597 0.2939 +36404TIP3 OH264603 2.578 2.703 20.786 0.0887 -0.8317 -0.0606 +36404TIP3 H164604 2.578 2.688 20.691 -0.6542 1.0009 -0.3916 +36404TIP3 H264605 2.664 2.741 20.804 0.1676 -1.0274 -0.0198 +36405TIP3 OH264606 3.005 0.102 22.293 -0.0768 -0.2300 0.1107 +36405TIP3 H164607 3.086 0.151 22.306 0.0923 -0.6092 0.4937 +36405TIP3 H264608 3.032 0.011 22.291 -0.7671 -0.5712 2.7511 +36406TIP3 OH264609 0.376 1.660 0.239 -0.8373 -1.1962 0.2635 +36406TIP3 H164610 0.404 1.569 0.248 -0.0807 -1.1290 -1.0668 +36406TIP3 H264611 0.387 1.679 0.146 -0.1174 0.5324 0.6603 +36407TIP3 OH264612 1.035 7.486 20.341 0.6127 -0.4685 -0.0389 +36407TIP3 H164613 1.057 7.416 20.280 0.4580 0.4883 -1.2475 +36407TIP3 H264614 1.109 7.491 20.401 1.7474 -0.0901 -1.4268 +36408TIP3 OH264615 4.054 3.291 19.862 0.4889 0.3030 -0.2105 +36408TIP3 H164616 4.021 3.376 19.831 1.3985 0.8597 0.2984 +36408TIP3 H264617 4.072 3.305 19.955 2.8913 0.2731 -0.6297 +36409TIP3 OH264618 3.151 2.081 21.492 -0.0020 -0.7344 0.1324 +36409TIP3 H164619 3.188 2.148 21.549 -1.4712 0.3087 -0.0925 +36409TIP3 H264620 3.214 2.073 21.420 -0.2273 1.0808 -0.3063 +36410TIP3 OH264621 9.597 5.911 22.695 -0.2256 -0.1110 0.4650 +36410TIP3 H164622 9.627 5.830 22.654 0.3885 -0.3649 1.3653 +36410TIP3 H264623 9.610 5.978 22.628 0.0034 -0.6342 -0.0253 +36411TIP3 OH264624 4.167 10.753 0.157 -0.3345 -0.4370 0.1437 +36411TIP3 H164625 4.141 10.808 0.084 3.1024 0.7851 -0.3532 +36411TIP3 H264626 4.239 10.700 0.123 -0.0940 -1.4246 2.0530 +36412TIP3 OH264627 10.970 9.290 1.224 0.1343 0.0388 0.6057 +36412TIP3 H164628 10.984 9.243 1.306 -2.2722 -0.0791 1.0030 +36412TIP3 H264629 11.024 9.368 1.232 1.2785 -0.8026 1.5266 +36413TIP3 OH264630 5.691 2.327 19.227 -0.4172 -0.1759 0.3885 +36413TIP3 H164631 5.747 2.393 19.185 0.5921 -0.0300 1.8727 +36413TIP3 H264632 5.742 2.246 19.223 0.0351 -0.0062 1.8985 +36414TIP3 OH264633 2.895 0.866 3.099 0.1355 0.0793 0.0018 +36414TIP3 H164634 2.804 0.838 3.087 0.0584 -0.9340 2.3915 +36414TIP3 H264635 2.888 0.958 3.126 -0.3735 -0.5089 2.0302 +36415TIP3 OH264636 2.695 2.787 23.465 0.3315 -0.1157 0.0559 +36415TIP3 H164637 2.686 2.847 23.539 -0.5312 -0.0838 -0.0687 +36415TIP3 H264638 2.609 2.787 23.423 -0.1320 -2.4982 0.8635 +36416TIP3 OH264639 10.425 1.274 22.861 -0.0326 -0.0437 0.3315 +36416TIP3 H164640 10.466 1.217 22.926 1.3032 -0.3045 -0.7035 +36416TIP3 H264641 10.493 1.338 22.839 -1.0393 1.1114 0.4431 +36417TIP3 OH264642 6.080 10.884 1.328 0.1468 -0.5629 -0.0672 +36417TIP3 H164643 6.046 10.941 1.258 0.0867 -1.7167 -1.0067 +36417TIP3 H264644 6.003 10.862 1.380 0.4687 1.8764 1.6132 +36418TIP3 OH264645 0.140 8.815 3.759 -0.0820 0.3923 0.0751 +36418TIP3 H164646 0.210 8.793 3.698 0.5445 0.8587 0.6075 +36418TIP3 H264647 0.090 8.883 3.714 -1.7136 -1.6227 -1.3547 +36419TIP3 OH264648 7.055 3.121 3.264 -0.0090 -0.2857 -0.0516 +36419TIP3 H164649 6.967 3.134 3.229 -0.2836 -0.6134 0.5020 +36419TIP3 H264650 7.113 3.163 3.200 -0.4919 -0.9059 -0.9114 +36420TIP3 OH264651 0.078 6.711 2.703 0.2782 -0.1476 -0.3844 +36420TIP3 H164652 0.045 6.692 2.615 1.0628 1.1292 -0.9953 +36420TIP3 H264653 0.148 6.647 2.716 2.2247 1.4863 -1.9952 +36421TIP3 OH264654 1.057 7.164 22.688 0.0172 0.1351 -0.7408 +36421TIP3 H164655 0.990 7.207 22.741 1.5317 0.5370 0.9208 +36421TIP3 H264656 1.102 7.235 22.642 1.4143 0.2393 0.7037 +36422TIP3 OH264657 8.763 8.217 0.517 0.3131 0.7492 -0.7296 +36422TIP3 H164658 8.842 8.238 0.467 0.8475 -0.2033 -0.3171 +36422TIP3 H264659 8.726 8.141 0.472 2.1764 -1.7723 1.6550 +36423TIP3 OH264660 0.052 5.070 21.556 -0.4028 0.2126 0.0780 +36423TIP3 H164661 -0.022 5.027 21.512 1.1149 -2.2582 -0.2598 +36423TIP3 H264662 0.101 5.112 21.485 0.7491 -1.7562 -0.3668 +36424TIP3 OH264663 3.359 2.798 23.191 -0.2161 -0.0650 0.0855 +36424TIP3 H164664 3.421 2.798 23.265 -0.3577 -0.7289 0.2103 +36424TIP3 H264665 3.277 2.768 23.229 -1.5836 3.8772 0.6707 +36425TIP3 OH264666 2.300 6.816 22.922 0.1277 -0.0994 -0.4764 +36425TIP3 H164667 2.214 6.853 22.902 0.3689 0.4426 -0.5283 +36425TIP3 H264668 2.283 6.753 22.992 -0.4616 -0.7327 -1.1754 +36426TIP3 OH264669 9.838 2.013 2.774 0.4372 -0.3748 0.3671 +36426TIP3 H164670 9.809 1.943 2.833 -1.0261 0.2716 0.4610 +36426TIP3 H264671 9.919 1.980 2.736 0.8445 -1.2644 1.9189 +36427TIP3 OH264672 5.388 11.383 4.168 -0.1744 -0.4803 0.5660 +36427TIP3 H164673 5.317 11.437 4.201 0.0047 0.1001 0.0235 +36427TIP3 H264674 5.449 11.445 4.127 -0.1247 -1.1102 -0.3461 +36428TIP3 OH264675 10.075 4.652 3.657 -0.1741 -0.3703 -0.5746 +36428TIP3 H164676 10.066 4.743 3.684 -2.5462 -0.5885 -0.5007 +36428TIP3 H264677 10.124 4.610 3.728 1.2679 0.8646 -0.7811 +36429TIP3 OH264678 1.149 5.919 21.015 -0.1500 -0.0232 -0.0454 +36429TIP3 H164679 1.102 5.962 20.944 1.8385 0.9854 -0.8316 +36429TIP3 H264680 1.106 5.834 21.024 -1.9203 0.7433 -0.8623 +36430TIP3 OH264681 10.006 8.529 3.432 -0.4027 -0.4504 -0.0755 +36430TIP3 H164682 9.991 8.599 3.368 -0.1760 -0.3701 -0.0423 +36430TIP3 H264683 10.019 8.574 3.515 0.8469 -0.4580 -0.2470 +36431TIP3 OH264684 2.034 3.601 21.838 -0.4632 -0.5319 0.1904 +36431TIP3 H164685 2.089 3.523 21.832 -0.2814 -0.3437 -0.7734 +36431TIP3 H264686 2.057 3.640 21.922 1.0218 -0.3599 -0.2593 +36432TIP3 OH264687 8.760 5.853 20.542 -0.5160 -0.1730 0.8668 +36432TIP3 H164688 8.664 5.847 20.539 -0.4901 -0.2942 -0.4502 +36432TIP3 H264689 8.785 5.880 20.453 0.6627 -0.0045 1.2338 +36433TIP3 OH264690 8.485 2.866 21.326 -0.3264 -0.0718 0.1577 +36433TIP3 H164691 8.410 2.843 21.271 -0.7327 -1.8086 1.3490 +36433TIP3 H264692 8.505 2.785 21.374 1.4109 0.7582 0.9227 +36434TIP3 OH264693 7.412 2.183 1.647 -0.1890 0.5869 -0.1141 +36434TIP3 H164694 7.506 2.190 1.632 0.2424 -1.2334 1.4301 +36434TIP3 H264695 7.395 2.242 1.720 -0.1336 0.4587 0.0027 +36435TIP3 OH264696 5.140 11.444 21.915 0.5631 -0.5071 -0.1442 +36435TIP3 H164697 5.055 11.478 21.888 0.4759 -1.1015 -0.6593 +36435TIP3 H264698 5.185 11.518 21.955 -0.6586 -0.4786 1.2595 +36436TIP3 OH264699 2.632 3.238 3.058 0.6031 -0.1823 0.1301 +36436TIP3 H164700 2.680 3.185 3.122 -0.3365 -1.0942 0.1126 +36436TIP3 H264701 2.540 3.227 3.083 0.4214 2.2900 0.7523 +36437TIP3 OH264702 5.014 7.068 1.001 0.0628 0.1555 -0.0490 +36437TIP3 H164703 4.919 7.071 1.012 -0.0645 1.0976 -1.1790 +36437TIP3 H264704 5.048 7.128 1.068 -0.1860 0.3306 -0.0791 +36438TIP3 OH264705 3.699 6.412 0.453 0.6446 0.3944 0.2650 +36438TIP3 H164706 3.609 6.380 0.440 -0.0968 1.3554 2.5135 +36438TIP3 H264707 3.691 6.507 0.445 1.5849 0.4444 -0.1048 +36439TIP3 OH264708 10.411 3.439 1.248 -0.7323 0.3500 0.4567 +36439TIP3 H164709 10.471 3.366 1.234 2.0017 2.5194 -0.0505 +36439TIP3 H264710 10.463 3.505 1.293 -3.5747 1.4211 2.4867 +36440TIP3 OH264711 7.540 9.654 22.920 0.1265 0.4598 -0.2672 +36440TIP3 H164712 7.454 9.656 22.962 -0.0366 -2.4509 -0.3039 +36440TIP3 H264713 7.597 9.612 22.985 0.9237 0.0302 -1.2253 +36441TIP3 OH264714 3.299 5.909 1.390 -0.2168 0.0410 0.0534 +36441TIP3 H164715 3.295 5.999 1.359 -0.6846 -0.3124 -0.9709 +36441TIP3 H264716 3.334 5.915 1.479 0.3358 1.1745 -0.2255 +36442TIP3 OH264717 5.485 0.030 1.171 -0.3272 1.1056 -0.7175 +36442TIP3 H164718 5.548 -0.030 1.130 0.5718 1.5038 0.0362 +36442TIP3 H264719 5.431 0.061 1.099 1.3349 1.9249 -1.6722 +36443TIP3 OH264720 6.049 10.870 2.685 0.1431 0.2849 0.0868 +36443TIP3 H164721 6.110 10.858 2.757 -1.0956 -0.3508 1.0738 +36443TIP3 H264722 5.976 10.918 2.723 -0.7715 -0.5373 -0.5825 +36444TIP3 OH264723 8.206 8.135 1.066 0.3403 0.6356 0.0696 +36444TIP3 H164724 8.116 8.104 1.059 0.5703 0.2546 -2.1144 +36444TIP3 H264725 8.208 8.213 1.010 2.1529 -1.5217 -3.1937 +36445TIP3 OH264726 7.752 10.438 19.376 -0.4210 -0.1920 0.2571 +36445TIP3 H164727 7.733 10.351 19.409 -0.9012 -0.5613 -0.9683 +36445TIP3 H264728 7.842 10.432 19.343 -0.4138 -0.1919 0.2767 +36446TIP3 OH264729 5.750 9.910 0.167 -0.3572 0.2699 -0.5800 +36446TIP3 H164730 5.678 9.860 0.128 -0.3315 -0.5031 0.3529 +36446TIP3 H264731 5.816 9.845 0.189 1.1832 1.0646 -2.4910 +36447TIP3 OH264732 5.627 9.235 21.392 0.2392 -0.0819 0.2426 +36447TIP3 H164733 5.626 9.301 21.462 0.0877 0.4488 -0.2494 +36447TIP3 H264734 5.607 9.153 21.436 -0.5397 0.3547 0.7129 +36448TIP3 OH264735 5.052 6.314 1.002 0.1925 -0.0470 -0.1674 +36448TIP3 H164736 4.973 6.291 0.953 -0.5203 -0.7357 1.2467 +36448TIP3 H264737 5.099 6.374 0.944 0.1662 -1.9573 -2.3471 +36449TIP3 OH264738 2.739 5.155 2.684 0.3607 -0.3749 -0.6206 +36449TIP3 H164739 2.684 5.086 2.722 -0.0053 -0.0874 -0.6252 +36449TIP3 H264740 2.822 5.111 2.666 0.4361 -0.5941 0.2093 +36450TIP3 OH264741 0.028 8.558 2.445 -0.0468 -0.6205 -0.4671 +36450TIP3 H164742 0.072 8.635 2.480 -1.3192 0.3226 -0.8260 +36450TIP3 H264743 -0.063 8.568 2.474 -0.6567 -0.9512 -2.1375 +36451TIP3 OH264744 2.539 6.125 1.643 -0.0884 0.6077 0.0842 +36451TIP3 H164745 2.526 6.159 1.731 0.6473 0.6113 0.1980 +36451TIP3 H264746 2.465 6.066 1.628 -0.1826 0.5622 0.7258 +36452TIP3 OH264747 6.012 7.634 20.928 -0.2838 -0.1469 -0.0512 +36452TIP3 H164748 6.100 7.625 20.965 -0.3358 2.3840 0.8658 +36452TIP3 H264749 5.981 7.719 20.960 -3.0130 -0.8976 -0.4816 +36453TIP3 OH264750 9.616 2.827 23.532 0.0103 0.4031 0.3261 +36453TIP3 H164751 9.674 2.760 23.569 0.1372 0.5728 0.4335 +36453TIP3 H264752 9.562 2.779 23.469 1.1946 0.4788 -0.7911 +36454TIP3 OH264753 0.796 6.889 0.209 0.0323 -0.1488 -0.1950 +36454TIP3 H164754 0.740 6.821 0.172 0.1816 -0.5262 0.2706 +36454TIP3 H264755 0.737 6.963 0.223 -0.0996 -0.1285 -0.8464 +36455TIP3 OH264756 2.988 2.523 1.288 0.4704 0.0690 -0.4358 +36455TIP3 H164757 2.939 2.515 1.207 0.8125 0.8476 -0.7247 +36455TIP3 H264758 2.928 2.566 1.349 0.0925 -0.8263 -0.1584 +36456TIP3 OH264759 11.038 10.779 20.935 0.0127 -0.0828 0.6158 +36456TIP3 H164760 11.093 10.853 20.960 -0.1958 0.2919 -0.0198 +36456TIP3 H264761 10.961 10.819 20.894 -0.4309 -0.6258 0.8940 +36457TIP3 OH264762 6.268 8.897 1.855 0.3216 -0.3397 0.3007 +36457TIP3 H164763 6.348 8.923 1.900 0.5165 -0.4161 -0.0023 +36457TIP3 H264764 6.262 8.955 1.780 0.8834 -1.3094 -0.5135 +36458TIP3 OH264765 2.383 9.638 21.225 -0.6255 0.1352 -0.2934 +36458TIP3 H164766 2.465 9.605 21.188 -0.0561 1.0328 0.1200 +36458TIP3 H264767 2.349 9.565 21.277 -0.8823 -0.7628 -1.6700 +36459TIP3 OH264768 2.480 6.399 18.901 0.3217 -0.1787 -0.2976 +36459TIP3 H164769 2.482 6.474 18.842 -2.5659 1.4528 1.4586 +36459TIP3 H264770 2.520 6.328 18.851 -0.1577 1.5799 -3.4229 +36460TIP3 OH264771 0.654 10.304 1.656 0.0000 0.3368 0.3215 +36460TIP3 H164772 0.698 10.250 1.721 1.3193 1.1204 0.1172 +36460TIP3 H264773 0.652 10.251 1.577 -0.7389 -0.2493 0.7235 +36461TIP3 OH264774 8.840 1.735 20.969 -0.0145 -0.4256 -1.1852 +36461TIP3 H164775 8.851 1.644 20.942 -2.7096 -0.5273 -2.2569 +36461TIP3 H264776 8.754 1.760 20.936 -0.8626 1.4618 2.0113 +36462TIP3 OH264777 4.379 2.658 2.972 0.1506 -0.2641 0.0859 +36462TIP3 H164778 4.442 2.606 2.922 0.6535 0.5431 -0.1471 +36462TIP3 H264779 4.417 2.746 2.974 -2.6700 1.3052 -3.3219 +36463TIP3 OH264780 5.661 7.410 2.790 -0.0629 -0.1479 -0.0292 +36463TIP3 H164781 5.671 7.315 2.788 -0.4243 -0.1801 -0.5602 +36463TIP3 H264782 5.724 7.442 2.725 -0.8123 -0.1118 -0.7465 +36464TIP3 OH264783 5.523 6.287 0.514 0.0229 0.0243 0.3780 +36464TIP3 H164784 5.573 6.216 0.474 0.7695 1.3170 -1.0719 +36464TIP3 H264785 5.433 6.255 0.516 0.5999 -1.6975 1.5466 +36465TIP3 OH264786 6.272 4.678 0.458 0.1037 0.0142 0.4447 +36465TIP3 H164787 6.199 4.706 0.512 -0.5426 -1.1901 0.2368 +36465TIP3 H264788 6.259 4.584 0.447 1.9636 -0.3352 0.8381 +36466TIP3 OH264789 4.155 11.412 23.093 0.7319 0.3473 -0.1516 +36466TIP3 H164790 4.082 11.386 23.150 -0.2918 1.4163 -0.9184 +36466TIP3 H264791 4.231 11.368 23.131 -0.4710 -1.7444 0.0208 +36467TIP3 OH264792 11.000 9.516 20.151 0.0966 -0.1361 -0.2756 +36467TIP3 H164793 11.025 9.432 20.112 1.9248 -0.0106 0.4669 +36467TIP3 H264794 11.018 9.581 20.083 -1.5980 -0.3417 -0.9530 +36468TIP3 OH264795 0.828 8.252 1.915 0.4313 0.3929 -0.1207 +36468TIP3 H164796 0.808 8.345 1.919 3.3670 1.0840 1.1430 +36468TIP3 H264797 0.755 8.210 1.962 -1.5891 1.8399 -1.8012 +36469TIP3 OH264798 6.141 5.662 2.252 0.7759 0.0093 0.3077 +36469TIP3 H164799 6.136 5.620 2.166 1.5384 -2.9194 1.5883 +36469TIP3 H264800 6.234 5.678 2.265 0.7494 -0.3340 0.9329 +36470TIP3 OH264801 10.616 7.162 0.338 -0.2635 0.6055 0.0802 +36470TIP3 H164802 10.630 7.073 0.371 -0.2073 0.9546 1.0301 +36470TIP3 H264803 10.685 7.214 0.381 -0.9786 1.3073 0.4056 +36471TIP3 OH264804 4.789 3.074 21.255 -0.7066 -0.0181 0.3144 +36471TIP3 H164805 4.838 2.993 21.265 -0.8413 -0.0128 1.1029 +36471TIP3 H264806 4.798 3.119 21.339 -0.6401 0.7858 -0.1029 +36472TIP3 OH264807 6.324 0.392 1.677 -0.3148 0.6378 0.4353 +36472TIP3 H164808 6.332 0.488 1.674 1.3247 0.5560 0.8994 +36472TIP3 H264809 6.398 0.364 1.731 -0.1029 -0.9651 -0.6225 +36473TIP3 OH264810 6.946 0.540 4.155 -0.0446 0.0776 -0.4290 +36473TIP3 H164811 7.027 0.562 4.109 0.9349 -0.6109 0.8784 +36473TIP3 H264812 6.878 0.588 4.108 1.2846 1.6751 -0.8478 +36474TIP3 OH264813 7.771 2.514 0.963 0.5369 -0.4891 0.1349 +36474TIP3 H164814 7.846 2.464 0.930 0.7192 1.2273 -2.3215 +36474TIP3 H264815 7.788 2.604 0.935 -1.6296 0.2617 1.0173 +36475TIP3 OH264816 7.145 1.675 0.271 -0.0171 -0.2517 0.0628 +36475TIP3 H164817 7.056 1.697 0.242 0.4404 -0.2064 -1.3917 +36475TIP3 H264818 7.167 1.596 0.222 0.7290 -0.2945 0.4549 +36476TIP3 OH264819 1.694 2.484 20.932 -0.1288 0.4312 -0.6658 +36476TIP3 H164820 1.611 2.526 20.956 0.5028 -0.0562 2.8386 +36476TIP3 H264821 1.759 2.526 20.988 1.2005 -2.2718 -0.0282 +36477TIP3 OH264822 5.797 6.048 20.478 -0.0063 0.6897 -0.0971 +36477TIP3 H164823 5.761 6.044 20.390 -2.9593 1.8282 0.9273 +36477TIP3 H264824 5.765 6.130 20.514 0.5784 -0.0156 2.2642 +36478TIP3 OH264825 5.452 7.338 1.204 -0.0109 0.2694 -0.0451 +36478TIP3 H164826 5.451 7.257 1.254 1.7101 -0.4878 -1.1681 +36478TIP3 H264827 5.535 7.336 1.156 -0.7807 1.8009 -1.5393 +36479TIP3 OH264828 5.328 8.272 21.455 0.0193 -0.1516 -0.0959 +36479TIP3 H164829 5.285 8.217 21.520 0.9091 0.5337 1.1113 +36479TIP3 H264830 5.385 8.330 21.506 1.2431 -0.0302 -1.5253 +36480TIP3 OH264831 7.426 2.166 2.748 0.5455 0.1858 -0.1008 +36480TIP3 H164832 7.431 2.128 2.836 1.6755 0.1131 -0.1735 +36480TIP3 H264833 7.483 2.111 2.695 0.4606 0.6719 -0.7124 +36481TIP3 OH264834 6.072 7.643 21.466 0.1075 0.5355 -0.7150 +36481TIP3 H164835 6.138 7.581 21.498 0.4151 0.8957 -0.6465 +36481TIP3 H264836 6.021 7.593 21.402 -0.6497 -0.2562 0.4798 +36482TIP3 OH264837 3.604 3.641 2.656 0.0956 -0.2736 0.9755 +36482TIP3 H164838 3.525 3.658 2.708 1.1986 2.2209 1.9562 +36482TIP3 H264839 3.570 3.611 2.572 -1.8640 -0.2716 1.7090 +36483TIP3 OH264840 0.331 0.061 21.539 0.2709 -0.0871 -0.4654 +36483TIP3 H164841 0.243 0.053 21.502 0.3108 -0.4757 -0.4805 +36483TIP3 H264842 0.321 0.123 21.611 -0.2145 -0.8432 0.1353 +36484TIP3 OH264843 2.948 8.651 19.756 0.3183 -0.5266 -0.1301 +36484TIP3 H164844 2.950 8.621 19.847 -0.4283 0.0978 0.0984 +36484TIP3 H264845 2.911 8.577 19.708 -0.6009 -0.3560 0.2892 +36485TIP3 OH264846 4.858 5.866 20.085 -0.1526 -0.2826 -0.3020 +36485TIP3 H164847 4.773 5.883 20.126 -0.2719 -0.2501 -0.5615 +36485TIP3 H264848 4.893 5.791 20.132 -1.0684 -1.3673 -1.3022 +36486TIP3 OH264849 5.263 11.005 22.064 0.1157 0.5332 -0.3311 +36486TIP3 H164850 5.299 11.067 22.001 -0.3664 0.2532 -0.8966 +36486TIP3 H264851 5.197 11.055 22.112 -0.5822 0.3473 -1.0844 +36487TIP3 OH264852 0.859 5.907 21.149 -0.1861 0.4119 0.0839 +36487TIP3 H164853 0.868 5.874 21.238 -1.1567 1.4110 0.5793 +36487TIP3 H264854 0.886 5.834 21.094 -1.1705 -0.8338 1.1628 +36488TIP3 OH264855 1.536 1.486 22.972 -0.1384 0.8527 -0.0588 +36488TIP3 H164856 1.521 1.569 23.016 1.7299 1.6295 -0.8116 +36488TIP3 H264857 1.605 1.443 23.023 -1.7797 -0.7773 0.9441 +36489TIP3 OH264858 5.042 2.486 22.627 -0.1203 0.6429 -0.0466 +36489TIP3 H164859 4.980 2.506 22.557 -0.0146 2.1111 0.2587 +36489TIP3 H264860 5.105 2.426 22.586 -1.3658 -0.4124 -0.5201 +36490TIP3 OH264861 4.475 10.693 3.734 0.2699 0.5726 0.7072 +36490TIP3 H164862 4.499 10.624 3.796 0.9654 0.0429 -0.1219 +36490TIP3 H264863 4.405 10.741 3.777 -0.5113 -0.8903 1.1632 +36491TIP3 OH264864 10.023 0.891 20.251 -0.1566 -0.1898 -0.4494 +36491TIP3 H164865 10.009 0.918 20.341 0.8626 -1.7484 0.2264 +36491TIP3 H264866 9.936 0.875 20.216 -0.5918 1.0642 0.0420 +36492TIP3 OH264867 7.664 0.365 19.240 0.2171 0.4871 -0.4487 +36492TIP3 H164868 7.754 0.398 19.242 0.7941 -0.8101 -2.1902 +36492TIP3 H264869 7.623 0.410 19.166 -0.0896 -0.0030 -0.5853 +36493TIP3 OH264870 5.807 4.048 23.049 -0.3501 -0.1563 -0.7207 +36493TIP3 H164871 5.756 3.974 23.081 0.6677 -0.6448 -0.2115 +36493TIP3 H264872 5.891 4.042 23.095 -0.3417 1.4626 -0.4669 +36494TIP3 OH264873 11.004 6.596 3.569 0.1308 0.4267 0.1742 +36494TIP3 H164874 11.016 6.627 3.480 0.4719 0.2341 0.1474 +36494TIP3 H264875 11.002 6.675 3.623 -0.1886 0.5475 -0.0153 +36495TIP3 OH264876 3.020 1.385 0.809 0.4467 -0.0609 -0.7831 +36495TIP3 H164877 3.003 1.478 0.823 0.9617 0.0576 -0.9312 +36495TIP3 H264878 2.933 1.345 0.810 0.3218 -0.2078 3.6260 +36496TIP3 OH264879 7.135 6.985 1.284 0.4121 -0.2880 0.3284 +36496TIP3 H164880 7.220 7.031 1.282 0.9812 -1.3325 -0.2876 +36496TIP3 H264881 7.109 6.988 1.376 1.2896 -0.2566 0.5896 +36497TIP3 OH264882 9.629 8.470 21.871 -0.7283 0.3508 -0.1293 +36497TIP3 H164883 9.643 8.563 21.888 -1.4494 0.4308 0.0627 +36497TIP3 H264884 9.545 8.465 21.826 -0.4559 -0.1666 -0.5949 +36498TIP3 OH264885 6.387 1.914 3.954 -0.2930 -0.3478 0.0082 +36498TIP3 H164886 6.439 1.889 3.878 0.3751 0.0088 0.3459 +36498TIP3 H264887 6.342 1.833 3.980 0.9583 -0.9533 0.3879 +36499TIP3 OH264888 2.856 6.223 2.999 0.0391 -0.0298 -0.3024 +36499TIP3 H164889 2.906 6.299 3.028 1.4539 -0.9034 -0.3123 +36499TIP3 H264890 2.896 6.198 2.916 0.1300 -1.2362 0.0848 +36500TIP3 OH264891 7.436 10.338 3.422 0.0674 0.9225 0.4625 +36500TIP3 H164892 7.396 10.253 3.442 -2.1806 2.0740 1.1843 +36500TIP3 H264893 7.456 10.376 3.507 -0.0822 1.6369 0.1788 +36501TIP3 OH264894 9.856 5.065 21.003 0.1056 0.3771 -0.0224 +36501TIP3 H164895 9.886 5.004 21.070 -1.4527 0.1472 0.5172 +36501TIP3 H264896 9.761 5.058 21.005 -0.0072 -0.5888 -3.1726 +36502TIP3 OH264897 8.534 7.717 1.244 0.3793 -0.6588 0.4258 +36502TIP3 H164898 8.597 7.682 1.181 0.9707 -0.5003 0.9274 +36502TIP3 H264899 8.454 7.667 1.228 0.5445 -0.6666 -0.4069 +36503TIP3 OH264900 9.035 0.238 0.858 0.3133 -0.0395 -0.4198 +36503TIP3 H164901 9.038 0.310 0.921 -0.2276 0.0129 -0.4503 +36503TIP3 H264902 9.122 0.237 0.820 0.2938 0.6881 -0.5123 +36504TIP3 OH264903 8.643 9.737 19.977 0.4360 -0.0317 0.2295 +36504TIP3 H164904 8.715 9.796 19.955 0.0307 0.4176 0.0886 +36504TIP3 H264905 8.685 9.657 20.007 0.9904 0.4853 0.8323 +36505TIP3 OH264906 2.701 11.650 2.778 0.1940 -0.7628 0.1975 +36505TIP3 H164907 2.653 11.694 2.848 -1.3533 -0.6824 -0.8421 +36505TIP3 H264908 2.678 11.700 2.699 1.8680 -0.8573 -0.3748 +36506TIP3 OH264909 7.843 2.516 22.212 -0.1279 -0.5975 -0.1386 +36506TIP3 H164910 7.807 2.604 22.201 0.0182 -0.8130 -3.2403 +36506TIP3 H264911 7.920 2.528 22.268 0.6836 1.5090 -1.5679 +36507TIP3 OH264912 2.187 2.992 1.306 -0.3259 0.1254 -0.2455 +36507TIP3 H164913 2.118 2.929 1.284 1.1208 -1.1806 -1.2846 +36507TIP3 H264914 2.157 3.033 1.387 -1.5446 -1.6003 0.2456 +36508TIP3 OH264915 4.971 0.894 21.360 -0.0786 -0.4347 0.2066 +36508TIP3 H164916 4.912 0.929 21.427 0.1547 -0.2919 0.3432 +36508TIP3 H264917 5.049 0.868 21.409 -0.5342 -1.8620 0.2098 +36509TIP3 OH264918 4.799 8.495 2.829 0.0109 0.4444 0.0237 +36509TIP3 H164919 4.810 8.588 2.811 2.0044 0.1677 -0.4455 +36509TIP3 H264920 4.740 8.492 2.904 -0.4231 2.0586 -0.2131 +36510TIP3 OH264921 8.380 5.491 2.247 -0.0200 -0.0878 -0.8088 +36510TIP3 H164922 8.452 5.502 2.309 -1.3931 -0.2945 0.8614 +36510TIP3 H264923 8.356 5.580 2.222 -0.1441 0.0383 -0.2419 +36511TIP3 OH264924 0.368 2.921 22.492 0.3011 -0.1856 -0.9003 +36511TIP3 H164925 0.406 2.948 22.409 -0.3902 0.3035 -1.0626 +36511TIP3 H264926 0.287 2.876 22.467 0.1040 -0.0563 -0.4928 +36512TIP3 OH264927 4.529 3.806 23.207 -0.0650 0.3050 -0.0575 +36512TIP3 H164928 4.443 3.782 23.241 0.2886 0.5710 1.0716 +36512TIP3 H264929 4.590 3.749 23.254 0.5784 1.7444 0.9178 +36513TIP3 OH264930 4.132 5.707 2.904 0.1286 -0.1656 0.0244 +36513TIP3 H164931 4.228 5.702 2.903 0.0958 -0.8095 -0.6713 +36513TIP3 H264932 4.111 5.774 2.839 0.1095 0.2194 0.4190 +36514TIP3 OH264933 5.996 2.764 1.251 0.1325 0.1167 -0.0982 +36514TIP3 H164934 5.937 2.793 1.181 0.5407 -0.2944 -0.6313 +36514TIP3 H264935 5.962 2.678 1.277 -0.2538 0.4445 0.4968 +36515TIP3 OH264936 4.988 0.398 2.073 -0.3280 -0.9461 -0.0975 +36515TIP3 H164937 4.915 0.346 2.038 -0.8209 -1.0700 1.0814 +36515TIP3 H264938 4.991 0.375 2.166 1.7012 -1.5261 -0.2519 +36516TIP3 OH264939 5.466 11.163 2.026 0.0476 -0.0328 0.3633 +36516TIP3 H164940 5.540 11.105 2.048 0.1403 -0.7065 -1.5085 +36516TIP3 H264941 5.504 11.250 2.022 0.6229 -0.2890 0.0637 +36517TIP3 OH264942 0.829 8.403 20.201 0.2373 -0.0283 0.1353 +36517TIP3 H164943 0.906 8.408 20.258 1.0900 -1.7410 -0.8021 +36517TIP3 H264944 0.838 8.477 20.141 0.4999 0.4744 0.7782 +36518TIP3 OH264945 6.645 11.697 4.002 -0.0198 -0.0962 -0.4393 +36518TIP3 H164946 6.647 11.765 4.069 -3.2705 -0.0615 -0.2508 +36518TIP3 H264947 6.655 11.615 4.050 -1.5999 -0.0293 0.0484 +36519TIP3 OH264948 2.784 3.130 1.275 0.1496 -0.3222 -0.1555 +36519TIP3 H164949 2.845 3.088 1.336 0.7277 1.0288 0.2297 +36519TIP3 H264950 2.840 3.160 1.203 -0.4085 -1.1183 -0.9486 +36520TIP3 OH264951 1.811 1.321 21.951 -0.6411 0.4797 -0.6963 +36520TIP3 H164952 1.723 1.349 21.975 -1.2790 -2.3215 0.6839 +36520TIP3 H264953 1.867 1.357 22.019 -0.7118 2.0487 -1.4250 +36521TIP3 OH264954 8.589 5.622 2.412 0.0484 0.2943 -0.1807 +36521TIP3 H164955 8.578 5.654 2.501 1.2994 -1.3630 0.6256 +36521TIP3 H264956 8.563 5.695 2.357 -0.4411 1.4732 1.5381 +36522TIP3 OH264957 8.654 6.230 1.983 0.6117 0.1114 0.2348 +36522TIP3 H164958 8.682 6.157 1.927 -0.5060 -0.9445 1.0030 +36522TIP3 H264959 8.626 6.188 2.065 0.3657 1.4513 0.8633 +36523TIP3 OH264960 10.568 9.842 4.001 0.2577 0.6323 0.3610 +36523TIP3 H164961 10.638 9.833 4.067 -1.3581 -0.1846 2.0435 +36523TIP3 H264962 10.536 9.931 4.013 -0.1764 0.4183 0.8827 +36524TIP3 OH264963 7.983 1.740 21.611 -0.1391 -0.4818 0.3380 +36524TIP3 H164964 7.977 1.820 21.662 1.0772 0.6573 -1.1852 +36524TIP3 H264965 7.951 1.764 21.524 -0.1345 -1.7655 -0.0512 +36525TIP3 OH264966 3.271 8.151 21.081 -0.4618 -0.2363 0.3183 +36525TIP3 H164967 3.183 8.113 21.080 -0.8045 0.5291 0.2783 +36525TIP3 H264968 3.317 8.103 21.150 -1.8745 1.3991 2.5519 +36526TIP3 OH264969 6.220 3.779 4.791 -0.1080 -0.0931 -0.6821 +36526TIP3 H164970 6.224 3.842 4.863 0.2136 -0.2451 -0.5685 +36526TIP3 H264971 6.286 3.713 4.812 -0.3338 -0.3876 -0.8806 +36527TIP3 OH264972 5.768 6.233 1.435 0.3641 0.0547 -0.3801 +36527TIP3 H164973 5.859 6.246 1.461 1.1718 -2.7396 -1.4284 +36527TIP3 H264974 5.774 6.189 1.350 -1.9837 0.0132 -0.5734 +36528TIP3 OH264975 7.528 11.036 2.611 0.4208 -0.1960 0.1074 +36528TIP3 H164976 7.608 10.992 2.584 -1.6693 -2.8123 -2.5381 +36528TIP3 H264977 7.486 11.061 2.528 -1.4339 1.2483 1.3928 +36529TIP3 OH264978 0.557 7.688 21.402 -0.1278 0.2216 -0.0507 +36529TIP3 H164979 0.562 7.680 21.307 1.4783 0.9960 -0.0571 +36529TIP3 H264980 0.525 7.777 21.418 2.3087 1.1402 0.1004 +36530TIP3 OH264981 4.801 6.630 0.585 -0.8165 0.2360 -0.0914 +36530TIP3 H164982 4.884 6.613 0.630 -0.1048 -0.2254 -1.4892 +36530TIP3 H264983 4.773 6.716 0.616 0.6143 0.7621 -0.1831 +36531TIP3 OH264984 10.142 2.773 21.174 0.2416 -0.1587 -0.3109 +36531TIP3 H164985 10.061 2.750 21.220 0.3583 0.9637 0.4660 +36531TIP3 H264986 10.113 2.831 21.103 0.3893 0.4573 0.1286 +36532TIP3 OH264987 7.277 5.744 23.546 -0.0147 0.1787 -0.1473 +36532TIP3 H164988 7.197 5.733 23.495 -0.6371 -0.1016 0.8619 +36532TIP3 H264989 7.246 5.754 23.637 1.0921 0.0770 0.2497 +36533TIP3 OH264990 5.209 9.118 2.191 -0.4458 0.2657 0.0346 +36533TIP3 H164991 5.216 9.147 2.282 0.2027 1.6848 -0.4357 +36533TIP3 H264992 5.299 9.097 2.166 -0.4447 1.0173 -0.6227 +36534TIP3 OH264993 5.489 9.468 3.807 0.0511 -0.3617 0.1535 +36534TIP3 H164994 5.523 9.538 3.862 -1.1019 1.1775 -0.9811 +36534TIP3 H264995 5.412 9.507 3.765 0.0990 -1.9101 -1.4604 +36535TIP3 OH264996 2.603 7.989 19.917 0.1908 0.2566 0.6568 +36535TIP3 H164997 2.654 7.911 19.895 0.5747 0.4104 1.0008 +36535TIP3 H264998 2.653 8.062 19.881 -1.7347 0.1860 -2.6280 +36536TIP3 OH264999 10.656 6.580 21.598 0.0144 -0.1436 -0.2222 +36536TIP3 H165000 10.665 6.554 21.506 -1.3330 -0.7771 -0.2046 +36536TIP3 H265001 10.745 6.577 21.633 0.3950 -1.0481 -1.2044 +36537TIP3 OH265002 3.397 1.568 2.701 0.8556 0.8472 -0.6279 +36537TIP3 H165003 3.408 1.622 2.779 1.3909 2.4097 -1.7337 +36537TIP3 H265004 3.307 1.537 2.706 0.5434 1.8068 0.0753 +36538TIP3 OH265005 5.507 1.992 22.187 -0.6302 -0.1892 -0.4153 +36538TIP3 H165006 5.509 2.015 22.279 -2.2599 -1.9908 0.1217 +36538TIP3 H265007 5.596 1.961 22.168 -0.3966 -0.1997 0.6569 +36539TIP3 OH265008 8.455 2.367 2.020 0.5037 -0.1224 0.2011 +36539TIP3 H165009 8.542 2.350 1.984 -0.0753 -0.7991 -0.9863 +36539TIP3 H265010 8.411 2.419 1.952 0.3102 1.1314 1.2470 +36540TIP3 OH265011 10.280 7.904 4.376 0.2119 -0.5383 -0.0615 +36540TIP3 H165012 10.267 7.982 4.430 2.1878 0.3114 -0.6936 +36540TIP3 H265013 10.303 7.835 4.438 -1.5028 -0.6439 0.5025 +36541TIP3 OH265014 11.557 -0.005 20.692 0.0932 -0.3444 -0.3336 +36541TIP3 H165015 11.584 0.081 20.660 1.3011 -1.0499 -1.3329 +36541TIP3 H265016 11.596 -0.012 20.779 -2.5900 1.2956 1.1426 +36542TIP3 OH265017 10.739 4.168 22.556 0.6202 0.3822 0.4797 +36542TIP3 H165018 10.832 4.165 22.534 0.4004 0.0716 -0.4593 +36542TIP3 H265019 10.694 4.144 22.474 -0.3428 2.0179 0.4864 +36543TIP3 OH265020 4.151 5.462 1.934 0.0987 -0.3859 0.2853 +36543TIP3 H165021 4.153 5.482 2.028 -0.0041 0.2681 0.1558 +36543TIP3 H265022 4.165 5.547 1.892 -4.7205 0.3405 -0.4184 +36544TIP3 OH265023 10.126 6.820 22.740 -0.5917 0.2769 0.4280 +36544TIP3 H165024 10.052 6.876 22.761 -1.7612 -0.7912 -0.6851 +36544TIP3 H265025 10.191 6.879 22.701 -1.1290 1.1028 0.7527 +36545TIP3 OH265026 0.292 0.082 20.369 0.4647 0.0046 -0.4001 +36545TIP3 H165027 0.236 0.157 20.390 -1.3922 -1.3085 -0.3664 +36545TIP3 H265028 0.273 0.063 20.277 0.8027 -0.5100 -0.3681 +36546TIP3 OH265029 5.558 3.128 22.150 -0.4112 -0.5390 -0.3495 +36546TIP3 H165030 5.610 3.208 22.160 0.4945 -1.1395 -0.0817 +36546TIP3 H265031 5.577 3.077 22.229 -0.5782 -1.2353 -0.7517 +36547TIP3 OH265032 10.057 0.846 2.851 0.1593 -0.3946 0.1073 +36547TIP3 H165033 10.041 0.938 2.828 0.6065 -0.1101 0.8808 +36547TIP3 H265034 9.972 0.813 2.879 0.3548 0.3720 1.7449 +36548TIP3 OH265035 11.138 1.243 1.221 0.4087 0.1679 0.2821 +36548TIP3 H165036 11.209 1.258 1.283 0.6388 0.4127 -0.0364 +36548TIP3 H265037 11.177 1.261 1.135 -0.0472 0.3391 0.1076 +36549TIP3 OH265038 1.583 2.708 22.020 0.0437 0.2683 -0.1119 +36549TIP3 H165039 1.626 2.763 21.955 -0.4362 0.3350 -0.3756 +36549TIP3 H265040 1.583 2.620 21.981 -0.8558 0.4308 -0.5193 +36550TIP3 OH265041 11.417 8.914 1.695 0.4051 0.0953 -0.0009 +36550TIP3 H165042 11.449 8.869 1.773 -1.2606 0.0433 0.6937 +36550TIP3 H265043 11.457 9.001 1.699 -1.6083 1.0070 2.3395 +36551TIP3 OH265044 2.844 10.366 22.974 0.0754 -0.0796 0.1434 +36551TIP3 H165045 2.872 10.389 23.063 1.8887 -0.4948 -0.2744 +36551TIP3 H265046 2.924 10.334 22.932 -0.5501 0.9464 -1.9291 +36552TIP3 OH265047 8.607 3.072 1.955 0.2578 0.4131 -0.0070 +36552TIP3 H165048 8.513 3.054 1.953 -0.1672 2.3479 -0.0833 +36552TIP3 H265049 8.622 3.105 2.044 0.9946 -0.4041 0.1841 +36553TIP3 OH265050 4.155 3.646 0.817 0.0570 -0.3350 -0.0903 +36553TIP3 H165051 4.190 3.611 0.899 0.3261 -0.0398 -0.0772 +36553TIP3 H265052 4.111 3.727 0.844 1.7650 0.7741 -0.4849 +36554TIP3 OH265053 8.675 1.071 0.639 -0.3126 -0.0656 -0.0964 +36554TIP3 H165054 8.580 1.066 0.649 -0.2973 -0.8404 -0.2644 +36554TIP3 H265055 8.709 1.012 0.707 0.0553 0.2500 0.0002 +36555TIP3 OH265056 6.762 9.944 0.929 -0.2548 0.5227 0.0098 +36555TIP3 H165057 6.677 9.939 0.973 -0.6187 0.3678 -0.6853 +36555TIP3 H265058 6.825 9.916 0.995 -1.0324 -2.3236 -0.3092 +36556TIP3 OH265059 11.252 6.318 3.270 -0.0531 -0.3524 -0.1661 +36556TIP3 H165060 11.309 6.326 3.193 0.7128 0.0167 0.4152 +36556TIP3 H265061 11.165 6.304 3.235 0.3875 -0.8317 -1.0906 +36557TIP3 OH265062 1.805 4.050 3.456 -0.2217 -0.0573 0.1546 +36557TIP3 H165063 1.885 4.058 3.507 0.9121 -0.5673 -1.4558 +36557TIP3 H265064 1.826 3.986 3.388 -1.8465 0.1324 -0.5767 +36558TIP3 OH265065 11.341 6.843 21.833 0.3728 -0.1992 0.6362 +36558TIP3 H165066 11.422 6.820 21.879 0.8034 0.6521 0.3179 +36558TIP3 H265067 11.362 6.829 21.741 -1.3405 -4.7041 0.6656 +36559TIP3 OH265068 7.768 7.968 21.609 -0.8397 0.3446 -0.1074 +36559TIP3 H165069 7.826 7.949 21.536 -1.3287 2.2846 -1.0554 +36559TIP3 H265070 7.710 8.038 21.578 -1.3652 0.9258 1.9687 +36560TIP3 OH265071 8.522 1.920 2.956 0.5962 0.3959 0.2096 +36560TIP3 H165072 8.516 2.015 2.943 -1.9458 0.2675 -0.0641 +36560TIP3 H265073 8.540 1.884 2.869 1.9147 0.6265 0.3745 +36561TIP3 OH265074 11.597 5.939 1.420 -0.4616 0.1145 -0.1040 +36561TIP3 H165075 11.655 5.920 1.493 -0.0833 0.8477 -0.1978 +36561TIP3 H265076 11.569 6.030 1.434 -1.8251 -0.3207 0.0897 +36562TIP3 OH265077 6.079 9.396 22.691 0.4283 0.7774 0.5046 +36562TIP3 H165078 6.065 9.456 22.765 0.3567 0.3810 0.8185 +36562TIP3 H265079 6.049 9.444 22.614 0.1154 1.0436 0.7881 +36563TIP3 OH265080 5.898 4.289 22.535 -0.0223 -0.3705 0.2056 +36563TIP3 H165081 5.906 4.365 22.477 0.7461 -0.8160 -0.3029 +36563TIP3 H265082 5.827 4.237 22.497 -0.5000 0.0448 0.5114 +36564TIP3 OH265083 5.221 6.616 23.427 -0.1485 -0.2440 0.0877 +36564TIP3 H165084 5.169 6.555 23.479 -0.8371 0.5895 0.4043 +36564TIP3 H265085 5.196 6.703 23.460 0.2191 0.2419 -0.8776 +36565TIP3 OH265086 11.525 9.995 19.690 -0.3656 0.1492 -0.3739 +36565TIP3 H165087 11.573 9.981 19.608 -0.3437 0.4888 -0.4200 +36565TIP3 H265088 11.588 10.036 19.749 0.1141 -1.5405 0.3695 +36566TIP3 OH265089 7.222 10.986 21.749 0.3445 0.2226 -0.2938 +36566TIP3 H165090 7.194 11.041 21.676 0.6534 2.0468 0.9048 +36566TIP3 H265091 7.144 10.975 21.803 -0.1090 -1.8452 -1.2654 +36567TIP3 OH265092 2.023 9.664 21.796 -0.1959 0.2308 0.0571 +36567TIP3 H165093 1.939 9.709 21.803 0.0382 0.9210 -1.2590 +36567TIP3 H265094 2.088 9.732 21.814 0.0992 -0.2790 0.9875 +36568TIP3 OH265095 4.438 2.075 2.062 0.3875 -0.3304 -0.1731 +36568TIP3 H165096 4.487 2.062 2.144 1.2448 -2.2728 -0.9153 +36568TIP3 H265097 4.408 1.987 2.039 -0.8592 0.3748 -1.3377 +36569TIP3 OH265098 0.369 6.347 20.082 0.3576 0.5910 0.2061 +36569TIP3 H165099 0.302 6.369 20.146 -0.9253 -1.4695 -0.3615 +36569TIP3 H265100 0.438 6.305 20.134 0.1395 0.5645 0.4796 +36570TIP3 OH265101 7.987 11.631 22.031 0.0316 0.4197 -0.1713 +36570TIP3 H165102 8.046 11.558 22.049 0.2438 0.4568 -0.6825 +36570TIP3 H265103 7.945 11.607 21.948 -0.9114 0.2392 0.3451 +36571TIP3 OH265104 9.233 0.091 20.134 0.7407 0.2035 0.1270 +36571TIP3 H165105 9.320 0.128 20.118 1.0593 -0.8686 -0.6964 +36571TIP3 H265106 9.172 0.162 20.112 1.3804 0.9064 0.5430 +36572TIP3 OH265107 4.108 8.845 0.577 0.7367 0.4189 0.6952 +36572TIP3 H165108 4.164 8.782 0.532 0.9659 0.8757 0.3381 +36572TIP3 H265109 4.032 8.855 0.520 -1.1434 -2.3683 2.4853 +36573TIP3 OH265110 1.190 10.310 3.518 0.0583 0.1683 0.0234 +36573TIP3 H165111 1.121 10.331 3.456 -0.3914 2.1025 1.0902 +36573TIP3 H265112 1.228 10.228 3.486 1.0610 1.9056 -3.8155 +36574TIP3 OH265113 7.876 6.977 0.706 -0.3092 0.0209 -0.2476 +36574TIP3 H165114 7.911 6.938 0.786 -1.3508 -1.5749 -0.5109 +36574TIP3 H265115 7.781 6.980 0.721 -0.5847 -0.8548 -1.6131 +36575TIP3 OH265116 1.158 8.347 2.254 0.3127 0.2335 0.1078 +36575TIP3 H165117 1.244 8.328 2.292 1.6297 2.4420 -1.5663 +36575TIP3 H265118 1.157 8.298 2.172 -0.7709 -1.0942 0.8662 +36576TIP3 OH265119 2.497 5.783 3.724 -0.0164 0.6018 0.1081 +36576TIP3 H165120 2.583 5.818 3.701 0.3009 -0.1229 0.1387 +36576TIP3 H265121 2.463 5.748 3.641 -0.2994 0.9234 0.0877 +36577TIP3 OH265122 9.335 1.848 19.547 0.0865 0.3000 0.6809 +36577TIP3 H165123 9.281 1.817 19.619 -2.0901 0.3510 -0.8251 +36577TIP3 H265124 9.339 1.943 19.558 -2.1910 0.5991 -0.4203 +36578TIP3 OH265125 10.108 5.560 22.431 0.2131 0.4851 0.2065 +36578TIP3 H165126 10.101 5.582 22.524 -0.8030 0.0701 0.2380 +36578TIP3 H265127 10.100 5.464 22.428 -0.9067 0.5757 -0.3913 +36579TIP3 OH265128 6.947 5.563 2.398 -0.6585 -0.0017 0.7202 +36579TIP3 H165129 6.963 5.605 2.483 -0.8057 -0.1526 0.8241 +36579TIP3 H265130 6.877 5.500 2.416 0.5442 -1.3295 0.9117 +36580TIP3 OH265131 6.291 2.006 2.521 -0.2263 0.1123 0.5313 +36580TIP3 H165132 6.239 2.084 2.502 1.4424 0.7241 -2.0811 +36580TIP3 H265133 6.382 2.035 2.516 0.5079 -2.1743 -1.9331 +36581TIP3 OH265134 3.091 2.352 0.278 0.3143 -0.0354 0.3695 +36581TIP3 H165135 3.123 2.337 0.367 -0.7355 -0.5678 0.6813 +36581TIP3 H265136 3.064 2.444 0.277 -0.1492 -0.1664 0.7651 +36582TIP3 OH265137 6.901 4.091 3.494 -0.2591 0.0724 0.3238 +36582TIP3 H165138 6.853 4.128 3.569 -0.9423 0.7381 -0.4236 +36582TIP3 H265139 6.842 4.025 3.458 -0.0589 -0.0270 0.1806 +36583TIP3 OH265140 8.164 11.059 18.396 -0.2243 0.1121 -0.1793 +36583TIP3 H165141 8.219 11.071 18.474 2.4480 -1.3264 -1.7029 +36583TIP3 H265142 8.173 10.966 18.374 -0.8291 0.4845 -2.2432 +36584TIP3 OH265143 5.720 10.682 0.129 -0.1908 0.7694 0.8254 +36584TIP3 H165144 5.756 10.612 0.183 0.4175 0.8441 0.5332 +36584TIP3 H265145 5.637 10.705 0.170 0.3142 0.9082 1.7930 +36585TIP3 OH265146 8.481 9.034 3.150 0.3134 -0.1331 0.3016 +36585TIP3 H165147 8.490 8.939 3.138 -1.9862 -0.3333 -0.4286 +36585TIP3 H265148 8.515 9.050 3.238 1.9868 -1.3963 -0.0752 +36586TIP3 OH265149 8.331 4.813 3.695 -0.4639 0.1341 0.0896 +36586TIP3 H165150 8.248 4.790 3.653 -0.7761 -0.3289 0.9306 +36586TIP3 H265151 8.315 4.900 3.732 -0.3179 0.3697 -0.3863 +36587TIP3 OH265152 2.468 1.919 19.032 0.1992 0.0635 -0.2208 +36587TIP3 H165153 2.405 1.984 19.000 1.2977 0.7660 -1.0349 +36587TIP3 H265154 2.438 1.836 18.994 0.6827 0.6603 -1.9780 +36588TIP3 OH265155 0.095 8.704 0.539 0.1640 -0.2962 0.0562 +36588TIP3 H165156 0.116 8.646 0.612 1.1952 -0.3356 -0.2550 +36588TIP3 H265157 0.017 8.666 0.498 0.9638 -1.5990 -0.2915 +36589TIP3 OH265158 1.992 6.687 23.119 0.4188 0.2115 0.8133 +36589TIP3 H165159 1.938 6.643 23.186 -0.4328 -0.2178 -0.1344 +36589TIP3 H265160 1.952 6.774 23.110 -0.3835 -0.2487 -0.1778 +36590TIP3 OH265161 0.504 8.435 2.902 -0.7202 -0.3819 0.3779 +36590TIP3 H165162 0.475 8.398 2.985 1.5306 -1.1887 0.8937 +36590TIP3 H265163 0.553 8.513 2.926 -0.1640 -0.5499 -0.1792 +36591TIP3 OH265164 7.673 2.453 -0.000 -0.2400 0.4293 -0.2252 +36591TIP3 H165165 7.667 2.540 0.039 -1.2821 0.7383 -1.0354 +36591TIP3 H265166 7.588 2.413 0.015 0.2740 -0.5148 0.2563 +36592TIP3 OH265167 0.487 10.742 20.929 0.5662 -0.1189 -0.4841 +36592TIP3 H165168 0.466 10.827 20.890 0.1630 -0.1038 -0.2349 +36592TIP3 H265169 0.420 10.683 20.895 0.6808 -0.2793 -0.4340 +36593TIP3 OH265170 10.002 1.258 2.053 0.4464 -0.0331 0.0605 +36593TIP3 H165171 10.078 1.241 2.108 0.0378 -0.5886 0.4580 +36593TIP3 H265172 9.953 1.326 2.099 0.4341 -0.0428 0.0620 +36594TIP3 OH265173 10.173 10.877 22.548 -0.1751 -0.4744 -0.3732 +36594TIP3 H165174 10.141 10.831 22.470 -0.1968 0.2679 -0.8032 +36594TIP3 H265175 10.156 10.969 22.531 0.2216 -0.2642 0.3301 +36595TIP3 OH265176 2.416 3.494 3.530 0.1268 -0.6904 0.2532 +36595TIP3 H165177 2.495 3.548 3.528 1.0207 -1.9757 -0.0049 +36595TIP3 H265178 2.390 3.493 3.622 1.8112 -2.2091 0.7593 +36596TIP3 OH265179 2.683 1.282 0.681 0.4014 0.4359 0.2796 +36596TIP3 H165180 2.718 1.356 0.632 -2.7239 1.6905 -0.2837 +36596TIP3 H265181 2.615 1.245 0.624 0.5927 -1.7013 1.3417 +36597TIP3 OH265182 0.227 5.553 19.101 0.3561 0.3778 0.0322 +36597TIP3 H165183 0.250 5.467 19.066 -2.2508 0.0446 -1.0429 +36597TIP3 H265184 0.253 5.548 19.193 -0.8573 -2.0486 0.3217 +36598TIP3 OH265185 4.321 11.049 23.358 -0.3776 0.2279 -0.0295 +36598TIP3 H165186 4.312 11.031 23.452 0.7279 -3.4347 -0.4670 +36598TIP3 H265187 4.406 11.093 23.350 -1.4691 2.6427 0.7976 +36599TIP3 OH265188 2.377 5.129 1.165 0.5281 -0.4515 -0.0106 +36599TIP3 H165189 2.442 5.128 1.095 0.2365 -1.2720 -0.2770 +36599TIP3 H265190 2.372 5.221 1.192 -0.7255 0.2320 -2.3364 +36600TIP3 OH265191 2.084 9.157 21.528 -0.4115 -0.6390 0.0451 +36600TIP3 H165192 2.066 9.076 21.479 -1.0760 -0.9229 0.7448 +36600TIP3 H265193 2.044 9.226 21.474 -0.6200 -0.8776 -0.1097 +36601TIP3 OH265194 3.426 1.625 1.312 0.1310 -0.1579 0.4219 +36601TIP3 H165195 3.443 1.703 1.260 1.3324 -0.6443 0.0494 +36601TIP3 H265196 3.477 1.637 1.392 0.6040 -0.6998 0.2127 +36602TIP3 OH265197 11.368 2.988 0.760 -0.2979 0.4319 0.3449 +36602TIP3 H165198 11.308 2.992 0.685 -0.2115 -0.0280 0.2474 +36602TIP3 H265199 11.335 2.915 0.812 0.5601 -0.2527 -0.0463 +36603TIP3 OH265200 3.229 1.170 19.209 -0.1755 0.0799 0.2780 +36603TIP3 H165201 3.267 1.083 19.222 -0.7311 -0.2277 -0.0660 +36603TIP3 H265202 3.282 1.228 19.262 0.5564 -0.3822 0.0691 +36604TIP3 OH265203 10.779 10.756 1.269 -0.1146 -0.4984 0.2758 +36604TIP3 H165204 10.688 10.733 1.291 -0.1873 -0.7661 -0.2683 +36604TIP3 H265205 10.815 10.676 1.231 -0.3272 0.2067 -1.5466 +36605TIP3 OH265206 3.587 9.835 1.520 -0.6010 -0.4502 -0.0671 +36605TIP3 H165207 3.672 9.849 1.563 0.1221 -0.4906 -1.4191 +36605TIP3 H265208 3.530 9.903 1.557 0.5467 0.7700 -0.4583 +36606TIP3 OH265209 9.418 7.956 3.114 0.2158 -0.1831 -0.0526 +36606TIP3 H165210 9.447 8.045 3.131 1.3386 -0.3182 -1.0768 +36606TIP3 H265211 9.428 7.945 3.020 1.2485 -1.7401 0.1786 +36607TIP3 OH265212 11.212 5.866 22.110 -0.2212 0.0537 0.0485 +36607TIP3 H165213 11.275 5.806 22.071 -0.0823 0.6547 -0.6770 +36607TIP3 H265214 11.178 5.916 22.036 -0.8211 0.4126 0.5588 +36608TIP3 OH265215 10.398 10.338 20.363 0.3685 -0.6150 0.0178 +36608TIP3 H165216 10.363 10.306 20.280 -2.3463 -1.5617 1.3938 +36608TIP3 H265217 10.401 10.433 20.352 -0.9874 -0.6362 -0.8490 +36609TIP3 OH265218 6.224 11.631 0.437 -0.4120 0.1878 -0.8706 +36609TIP3 H165219 6.187 11.603 0.353 1.4591 -1.1251 -1.3410 +36609TIP3 H265220 6.294 11.692 0.412 -0.5507 0.6408 -0.1771 +36610TIP3 OH265221 9.741 8.919 22.489 -0.3763 -0.2966 -0.0806 +36610TIP3 H165222 9.706 8.846 22.539 0.0458 -0.6427 -0.2820 +36610TIP3 H265223 9.736 8.994 22.549 -1.5364 -0.3091 -0.1443 +36611TIP3 OH265224 8.022 7.909 21.879 -0.1961 0.1326 0.0805 +36611TIP3 H165225 8.048 7.920 21.970 1.9134 -0.7105 -0.3551 +36611TIP3 H265226 7.962 7.834 21.879 1.7141 -1.4719 0.5373 +36612TIP3 OH265227 4.697 5.823 20.694 -0.1278 0.2097 -0.1283 +36612TIP3 H165228 4.741 5.875 20.625 1.0354 -0.4472 0.0872 +36612TIP3 H265229 4.681 5.886 20.764 -0.3154 0.6471 -0.5550 +36613TIP3 OH265230 8.038 2.778 3.535 -0.8791 0.3725 0.5927 +36613TIP3 H165231 8.018 2.694 3.494 0.3808 0.5588 -0.4651 +36613TIP3 H265232 7.968 2.836 3.506 -0.1787 0.4158 -1.0940 +36614TIP3 OH265233 5.137 3.189 20.337 -0.3817 0.5981 -0.7680 +36614TIP3 H165234 5.159 3.250 20.267 -0.2715 0.8668 -0.5038 +36614TIP3 H265235 5.086 3.120 20.295 -1.7358 1.6032 -0.8151 +36615TIP3 OH265236 10.062 8.980 0.986 -0.6439 -0.9299 0.3912 +36615TIP3 H165237 10.126 8.985 0.915 -0.3173 -0.6034 0.7056 +36615TIP3 H265238 10.039 8.887 0.991 -0.4196 -1.0039 0.0748 +36616TIP3 OH265239 1.689 2.888 20.072 0.3933 -0.2997 0.1918 +36616TIP3 H165240 1.732 2.826 20.012 -0.8517 -0.3401 -0.7010 +36616TIP3 H265241 1.754 2.957 20.085 1.2050 -0.9920 -0.0936 +36617TIP3 OH265242 0.838 4.320 2.966 -0.2653 0.2778 0.0221 +36617TIP3 H165243 0.857 4.327 2.872 -0.3152 2.5009 0.1273 +36617TIP3 H265244 0.743 4.306 2.970 -0.1962 -0.2976 -0.2574 +36618TIP3 OH265245 9.717 5.396 0.884 -0.4850 0.7369 0.4169 +36618TIP3 H165246 9.742 5.477 0.928 -1.4201 0.9613 0.5562 +36618TIP3 H265247 9.650 5.358 0.941 0.1105 -0.2596 0.4822 +36619TIP3 OH265248 7.377 7.255 0.156 0.4914 0.4644 0.1477 +36619TIP3 H165249 7.414 7.171 0.184 -1.6307 -0.8573 -0.7220 +36619TIP3 H265250 7.319 7.280 0.228 -0.0320 0.3874 -0.2427 +36620TIP3 OH265251 2.209 4.126 22.290 -0.5121 -0.3948 -0.0853 +36620TIP3 H165252 2.147 4.125 22.363 0.1757 -0.4123 0.5099 +36620TIP3 H265253 2.235 4.218 22.281 0.6135 -0.6131 0.7484 +36621TIP3 OH265254 8.119 6.181 21.533 -0.5775 -0.1828 -0.5641 +36621TIP3 H165255 8.196 6.145 21.489 -0.4360 -0.6203 0.0395 +36621TIP3 H265256 8.070 6.224 21.463 1.1878 1.8258 -0.6478 +36622TIP3 OH265257 5.947 4.614 2.312 0.1052 -0.2538 0.4154 +36622TIP3 H165258 5.992 4.693 2.341 2.0220 -0.4947 -1.6256 +36622TIP3 H265259 5.959 4.552 2.384 0.6687 0.5622 1.0476 +36623TIP3 OH265260 4.504 3.731 2.811 0.5498 -0.0161 -0.0575 +36623TIP3 H165261 4.569 3.712 2.744 1.0757 -0.6243 0.6020 +36623TIP3 H265262 4.421 3.739 2.763 1.3497 2.6752 -1.1605 +36624TIP3 OH265263 9.938 8.401 1.087 0.3824 -0.0465 -0.1375 +36624TIP3 H165264 9.987 8.445 1.156 -0.5327 -1.4534 1.4834 +36624TIP3 H265265 9.979 8.315 1.080 0.5021 0.0911 -1.4422 +36625TIP3 OH265266 9.850 7.297 20.121 0.0600 -0.0914 -0.6734 +36625TIP3 H165267 9.851 7.201 20.114 -1.5414 -0.1498 -0.4119 +36625TIP3 H265268 9.828 7.327 20.033 -0.1828 0.0142 -0.5749 +36626TIP3 OH265269 11.392 0.276 3.717 -0.5902 0.4786 -0.3021 +36626TIP3 H165270 11.296 0.278 3.723 -0.6731 -0.7045 -0.8835 +36626TIP3 H265271 11.421 0.260 3.806 -0.9252 1.0288 -0.0906 +36627TIP3 OH265272 8.813 11.421 22.092 -0.3499 0.4394 0.0157 +36627TIP3 H165273 8.823 11.389 22.181 -0.6525 -1.6173 -0.6101 +36627TIP3 H265274 8.897 11.403 22.050 -0.5184 0.4928 -0.3535 +36628TIP3 OH265275 1.845 6.901 23.511 0.2249 -0.4218 0.1519 +36628TIP3 H165276 1.889 6.979 23.545 1.0562 -1.2450 1.0098 +36628TIP3 H265277 1.902 6.828 23.537 0.8239 -1.1437 -2.7771 +36629TIP3 OH265278 4.920 0.346 0.322 0.1928 -0.1898 -0.2241 +36629TIP3 H165279 4.957 0.342 0.234 0.7044 1.4601 -0.1224 +36629TIP3 H265280 4.996 0.339 0.380 0.1182 0.9270 0.0286 +36630TIP3 OH265281 3.244 7.814 3.618 -0.6523 -0.2987 0.4280 +36630TIP3 H165282 3.167 7.804 3.562 -0.7618 0.2873 0.4636 +36630TIP3 H265283 3.251 7.730 3.664 -0.1772 -1.0301 -0.9144 +36631TIP3 OH265284 8.109 1.234 20.981 0.1349 0.1714 -0.0530 +36631TIP3 H165285 8.122 1.145 20.950 -0.9891 0.8704 -2.9191 +36631TIP3 H265286 8.014 1.244 20.984 0.2203 1.5958 -1.0027 +36632TIP3 OH265287 4.116 4.259 1.317 -0.2295 0.0081 0.3285 +36632TIP3 H165288 4.086 4.199 1.248 0.1024 0.1301 0.0737 +36632TIP3 H265289 4.189 4.306 1.277 -0.3194 0.3945 0.6198 +36633TIP3 OH265290 2.531 0.940 0.759 0.5537 0.0772 -0.1502 +36633TIP3 H165291 2.500 0.918 0.671 -1.1608 -2.3845 0.9590 +36633TIP3 H265292 2.626 0.926 0.755 0.5441 0.2207 -1.6439 +36634TIP3 OH265293 6.880 4.208 2.512 0.9645 -0.0010 0.4627 +36634TIP3 H165294 6.789 4.201 2.542 0.7398 0.1559 -0.1636 +36634TIP3 H265295 6.925 4.135 2.554 0.5685 -0.0270 0.8478 +36635TIP3 OH265296 10.105 2.642 21.625 -0.1914 0.4343 0.5719 +36635TIP3 H165297 10.156 2.629 21.705 0.1043 -0.2269 0.2784 +36635TIP3 H265298 10.058 2.559 21.612 -0.8626 0.8177 0.4966 +36636TIP3 OH265299 4.165 3.154 21.458 -0.3347 0.1752 -0.3107 +36636TIP3 H165300 4.205 3.089 21.401 3.0494 0.6612 1.2690 +36636TIP3 H265301 4.208 3.143 21.542 1.8547 5.4509 -0.3374 +36637TIP3 OH265302 3.899 8.982 23.525 -0.0947 0.4018 0.2284 +36637TIP3 H165303 3.967 8.963 23.589 0.2480 1.1800 0.1091 +36637TIP3 H265304 3.841 9.044 23.569 0.4366 1.3553 -0.3767 +36638TIP3 OH265305 5.975 2.875 0.521 -0.4964 0.5580 0.1906 +36638TIP3 H165306 5.921 2.948 0.490 0.8216 1.2874 -0.4898 +36638TIP3 H265307 5.995 2.825 0.442 -0.9887 -0.2777 0.5831 +36639TIP3 OH265308 9.245 6.157 21.979 0.2635 -0.1558 0.6538 +36639TIP3 H165309 9.197 6.124 22.055 0.4007 1.3136 1.3987 +36639TIP3 H265310 9.337 6.152 22.004 0.4777 -1.8443 -0.3271 +36640TIP3 OH265311 3.502 2.195 23.140 0.0882 -0.0672 0.2881 +36640TIP3 H165312 3.511 2.125 23.075 2.3508 1.1304 -0.8220 +36640TIP3 H265313 3.592 2.216 23.166 -0.6030 1.4098 1.7072 +36641TIP3 OH265314 7.523 3.625 23.299 -0.2562 0.8708 -0.0412 +36641TIP3 H165315 7.442 3.677 23.299 -0.8200 0.0764 1.9784 +36641TIP3 H265316 7.583 3.673 23.357 0.7448 1.4249 -1.4784 +36642TIP3 OH265317 0.669 11.705 0.630 0.0717 -0.0893 0.0422 +36642TIP3 H165318 0.683 11.734 0.720 -3.9777 1.5513 0.3820 +36642TIP3 H265319 0.665 11.610 0.636 -1.7962 0.0168 2.0471 +36643TIP3 OH265320 9.389 7.905 0.497 -0.6138 -0.4979 0.3073 +36643TIP3 H165321 9.298 7.921 0.522 -0.1482 0.9577 1.2172 +36643TIP3 H265322 9.438 7.975 0.541 0.7359 -0.1858 -1.5902 +36644TIP3 OH265323 5.892 8.087 22.939 -0.0477 0.1552 0.3623 +36644TIP3 H165324 5.857 8.051 23.020 0.6064 2.7208 1.9305 +36644TIP3 H265325 5.815 8.108 22.886 -0.4779 -1.6765 0.2131 +36645TIP3 OH265326 10.771 10.727 21.810 0.0867 -0.1874 0.1763 +36645TIP3 H165327 10.759 10.661 21.743 0.9584 -0.5670 0.3885 +36645TIP3 H265328 10.690 10.779 21.807 -0.4396 -1.0143 -0.2501 +36646TIP3 OH265329 11.195 5.921 3.160 -0.1605 0.3646 0.1293 +36646TIP3 H165330 11.158 5.994 3.112 -1.2821 -0.3523 -0.1365 +36646TIP3 H265331 11.180 5.942 3.253 0.3338 0.8816 0.0937 +36647TIP3 OH265332 5.580 5.921 3.180 -0.1416 -0.1989 0.8764 +36647TIP3 H165333 5.621 5.997 3.139 0.6052 -0.1523 1.6985 +36647TIP3 H265334 5.624 5.911 3.264 -1.1248 -0.7602 1.3525 +36648TIP3 OH265335 0.814 7.667 4.085 -0.7397 0.3394 -0.0726 +36648TIP3 H165336 0.860 7.620 4.155 -2.5523 -0.3713 0.7058 +36648TIP3 H265337 0.740 7.611 4.063 -1.1833 1.3851 -1.3603 +36649TIP3 OH265338 8.472 2.173 21.916 0.1362 -0.1808 0.1812 +36649TIP3 H165339 8.540 2.134 21.971 -0.8965 -1.7358 0.4093 +36649TIP3 H265340 8.399 2.189 21.976 -0.5456 -0.7240 -0.4734 +36650TIP3 OH265341 5.827 2.172 20.177 0.3728 -0.1199 0.6350 +36650TIP3 H165342 5.875 2.144 20.254 -0.8970 -0.4022 1.3444 +36650TIP3 H265343 5.766 2.100 20.158 -0.6859 0.7568 0.5630 +36651TIP3 OH265344 4.991 4.581 2.546 0.1816 -0.3115 0.3698 +36651TIP3 H165345 5.004 4.518 2.476 2.6553 1.5395 -0.9845 +36651TIP3 H265346 5.030 4.540 2.623 1.1207 -0.7239 -0.3123 +36652TIP3 OH265347 3.783 7.992 20.373 -0.0371 0.2235 0.2217 +36652TIP3 H165348 3.694 8.008 20.407 -0.5202 1.9964 -1.7156 +36652TIP3 H265349 3.836 8.062 20.412 0.0593 0.4218 -0.2671 +36653TIP3 OH265350 3.487 9.269 2.927 -0.6423 0.4905 -0.4588 +36653TIP3 H165351 3.527 9.305 2.848 -2.5976 0.8890 -1.3243 +36653TIP3 H265352 3.539 9.305 2.999 1.4545 -0.2172 -1.5160 +36654TIP3 OH265353 1.840 0.167 22.046 0.4134 0.5201 -0.1664 +36654TIP3 H165354 1.763 0.110 22.050 -1.1021 2.4448 -0.6007 +36654TIP3 H265355 1.870 0.159 21.956 -0.7187 1.4931 -0.6640 +36655TIP3 OH265356 4.723 8.288 21.419 -0.2476 -0.0784 -0.1037 +36655TIP3 H165357 4.750 8.239 21.342 -1.0923 -0.3026 -0.2723 +36655TIP3 H265358 4.694 8.373 21.385 -0.4268 -0.1021 -0.0128 +36656TIP3 OH265359 9.308 11.190 0.966 -0.7592 0.1128 -0.2967 +36656TIP3 H165360 9.282 11.279 0.991 -0.2726 0.4085 -0.8074 +36656TIP3 H265361 9.362 11.160 1.039 1.0760 1.1620 -1.1497 +36657TIP3 OH265362 7.303 4.520 21.712 0.2781 0.3778 -0.0787 +36657TIP3 H165363 7.385 4.471 21.722 0.2257 0.4276 0.6634 +36657TIP3 H265364 7.263 4.518 21.799 -0.7509 -0.0558 -0.5461 +36658TIP3 OH265365 9.136 1.464 2.234 -0.2271 -0.2049 -0.0936 +36658TIP3 H165366 9.101 1.476 2.145 0.7438 1.4149 -0.3004 +36658TIP3 H265367 9.210 1.404 2.222 0.6004 0.8839 -0.5853 +36659TIP3 OH265368 1.556 3.849 21.287 -0.4704 0.1832 0.0544 +36659TIP3 H165369 1.470 3.806 21.280 -0.3811 -0.2639 1.4254 +36659TIP3 H265370 1.536 3.942 21.292 -0.7106 0.2946 -2.1870 +36660TIP3 OH265371 11.693 4.821 0.399 0.2142 0.2966 -0.1559 +36660TIP3 H165372 11.736 4.893 0.354 2.9001 -1.3570 -0.4454 +36660TIP3 H265373 11.654 4.768 0.329 0.1544 0.3219 -0.1410 +36661TIP3 OH265374 8.744 9.119 20.867 0.1296 -0.6644 -0.2958 +36661TIP3 H165375 8.833 9.114 20.900 1.4002 -2.3264 -3.5256 +36661TIP3 H265376 8.722 9.212 20.871 2.3666 -0.0903 -0.2014 +36662TIP3 OH265377 4.552 10.703 19.800 -0.7285 0.6628 0.3060 +36662TIP3 H165378 4.494 10.779 19.800 -3.0144 -0.8885 2.4538 +36662TIP3 H265379 4.636 10.736 19.832 -1.3532 2.4465 0.1750 +36663TIP3 OH265380 2.824 0.821 19.789 -0.3675 0.3474 0.3116 +36663TIP3 H165381 2.855 0.791 19.703 -0.9655 -0.0595 0.2321 +36663TIP3 H265382 2.896 0.873 19.823 0.1865 -0.1216 -0.1107 +36664TIP3 OH265383 9.708 5.129 23.063 0.3835 0.6510 -0.0046 +36664TIP3 H165384 9.644 5.132 22.991 -0.5528 1.9606 0.8171 +36664TIP3 H265385 9.712 5.220 23.094 0.5587 0.0749 1.7614 +36665TIP3 OH265386 6.629 0.562 20.465 0.3373 -0.2052 0.4367 +36665TIP3 H165387 6.685 0.634 20.494 -2.6330 2.0046 1.1940 +36665TIP3 H265388 6.634 0.564 20.370 2.7748 -1.2136 0.4834 +36666TIP3 OH265389 8.538 3.893 20.857 -0.2040 -0.5000 0.6075 +36666TIP3 H165390 8.563 3.841 20.934 1.4182 -0.6534 0.0135 +36666TIP3 H265391 8.588 3.856 20.785 -1.7665 -0.4127 -0.5776 +36667TIP3 OH265392 8.018 9.575 0.773 0.0703 0.1710 0.5263 +36667TIP3 H165393 8.111 9.560 0.786 -0.2102 -0.9589 1.4408 +36667TIP3 H265394 7.983 9.594 0.860 -0.9804 -2.1965 0.7014 +36668TIP3 OH265395 1.599 3.157 1.693 -0.5545 0.2922 0.1328 +36668TIP3 H165396 1.590 3.251 1.710 -0.4879 0.4168 -0.5046 +36668TIP3 H265397 1.692 3.145 1.677 -0.7827 0.4133 -1.4382 +36669TIP3 OH265398 2.583 4.432 20.482 0.3589 -0.5318 -0.6846 +36669TIP3 H165399 2.606 4.353 20.432 0.4469 -0.7429 -0.3153 +36669TIP3 H265400 2.644 4.432 20.556 0.2341 -0.2164 -0.5821 +36670TIP3 OH265401 3.872 7.415 2.501 0.3774 0.3795 0.6631 +36670TIP3 H165402 3.947 7.361 2.526 -0.2450 -0.9966 -0.3101 +36670TIP3 H265403 3.910 7.491 2.457 1.1723 -0.8635 -0.8618 +36671TIP3 OH265404 5.860 6.722 23.012 -0.4740 -0.2193 0.2155 +36671TIP3 H165405 5.820 6.762 23.089 -0.0249 1.0436 -0.1913 +36671TIP3 H265406 5.941 6.682 23.045 -0.6541 -0.3268 0.5292 +36672TIP3 OH265407 2.362 11.663 21.710 0.0392 -0.2505 0.6244 +36672TIP3 H165408 2.435 11.608 21.681 0.5298 1.1687 -0.9858 +36672TIP3 H265409 2.303 11.667 21.634 0.8226 2.7057 0.0397 +36673TIP3 OH265410 0.400 0.782 21.768 0.3495 0.2717 0.2856 +36673TIP3 H165411 0.342 0.850 21.803 0.1267 -0.3124 1.0792 +36673TIP3 H265412 0.480 0.790 21.819 -0.0041 -0.6370 0.9932 +36674TIP3 OH265413 11.706 10.015 2.631 0.6610 -0.3447 -0.4522 +36674TIP3 H165414 11.727 9.981 2.544 0.8116 0.8515 -0.8939 +36674TIP3 H265415 11.633 9.960 2.660 -0.3127 0.1249 -1.9119 +36675TIP3 OH265416 1.049 8.134 1.012 0.0816 -0.6483 0.2843 +36675TIP3 H165417 1.128 8.184 0.989 -0.0215 -0.6567 -0.1064 +36675TIP3 H265418 0.987 8.154 0.941 -1.1969 1.3971 1.8489 +36676TIP3 OH265419 10.928 9.199 23.408 -0.3880 -0.3210 -0.6222 +36676TIP3 H165420 10.931 9.192 23.503 3.1094 0.9483 -0.4912 +36676TIP3 H265421 10.860 9.263 23.390 -0.0742 0.5546 1.1500 +36677TIP3 OH265422 3.059 11.194 22.259 0.4101 0.3858 0.1025 +36677TIP3 H165423 3.054 11.245 22.178 2.4292 -0.6429 -0.7440 +36677TIP3 H265424 3.032 11.106 22.234 -0.3757 0.3772 0.9189 +36678TIP3 OH265425 8.378 6.544 2.567 -0.7807 0.1515 0.0794 +36678TIP3 H165426 8.385 6.522 2.474 -2.0652 -0.4248 0.1001 +36678TIP3 H265427 8.456 6.506 2.607 -0.5760 -0.2154 -0.6486 +36679TIP3 OH265428 6.211 1.947 1.566 0.1634 -0.8282 0.4572 +36679TIP3 H165429 6.249 2.028 1.531 0.8644 -2.0959 -1.9528 +36679TIP3 H265430 6.118 1.965 1.574 0.2175 0.0693 -0.6519 +36680TIP3 OH265431 1.589 8.207 23.000 -0.0418 -0.2327 -0.4940 +36680TIP3 H165432 1.584 8.137 23.065 0.9088 0.8050 0.7422 +36680TIP3 H265433 1.606 8.287 23.051 -1.2073 0.9409 -1.8357 +36681TIP3 OH265434 11.540 9.969 4.095 0.1835 0.1064 0.0267 +36681TIP3 H165435 11.540 9.978 4.191 -1.7949 -1.3019 0.2234 +36681TIP3 H265436 11.512 10.055 4.064 3.7453 1.5786 0.4498 +36682TIP3 OH265437 1.236 3.379 21.030 -0.1360 0.1025 -0.5516 +36682TIP3 H165438 1.323 3.372 20.990 -0.7240 -0.5040 -1.7889 +36682TIP3 H265439 1.207 3.468 21.007 -0.5298 -0.2904 -1.6612 +36683TIP3 OH265440 10.027 7.809 23.294 -0.2046 -0.2664 0.5005 +36683TIP3 H165441 10.046 7.717 23.312 0.0413 -0.0344 1.5025 +36683TIP3 H265442 10.110 7.854 23.305 -0.6621 0.3158 1.7970 +36684TIP3 OH265443 11.643 0.166 21.240 -0.1154 0.4499 0.2590 +36684TIP3 H165444 11.634 0.211 21.156 -0.4162 2.5768 1.3565 +36684TIP3 H265445 11.723 0.115 21.232 -0.8088 -0.4163 -1.7263 +36685TIP3 OH265446 5.760 7.020 19.856 0.2500 0.3191 -0.3514 +36685TIP3 H165447 5.796 7.051 19.939 0.4018 -1.5732 0.3377 +36685TIP3 H265448 5.666 7.036 19.863 0.1145 -0.8047 0.6763 +36686TIP3 OH265449 5.685 4.805 2.445 0.7126 0.1958 0.5093 +36686TIP3 H165450 5.702 4.898 2.462 3.1590 -0.2570 0.8669 +36686TIP3 H265451 5.701 4.762 2.529 -0.8268 -0.5513 0.4565 +36687TIP3 OH265452 0.928 6.951 22.999 0.4970 0.1481 -0.0649 +36687TIP3 H165453 0.945 7.045 23.007 -3.0597 0.8716 0.3515 +36687TIP3 H265454 0.941 6.916 23.087 0.4114 0.5398 0.1057 +36688TIP3 OH265455 3.557 5.184 21.352 -0.5782 0.0112 -0.6665 +36688TIP3 H165456 3.575 5.276 21.337 -1.1566 1.1800 4.1227 +36688TIP3 H265457 3.644 5.144 21.363 -0.3780 0.3195 -1.1108 +36689TIP3 OH265458 1.772 4.778 4.034 -0.0186 -0.0897 -0.0270 +36689TIP3 H165459 1.834 4.832 4.084 -0.6064 0.3616 0.2235 +36689TIP3 H265460 1.709 4.840 3.999 0.1725 -0.4514 -1.0271 +36690TIP3 OH265461 5.251 4.420 1.340 -0.1787 0.1157 -0.6257 +36690TIP3 H165462 5.293 4.467 1.413 1.4634 0.1173 -1.5208 +36690TIP3 H265463 5.178 4.374 1.381 0.8443 -0.0901 1.0874 +36691TIP3 OH265464 5.489 8.925 20.574 0.1101 0.6626 0.7462 +36691TIP3 H165465 5.438 8.941 20.653 -0.7241 -1.6914 0.7570 +36691TIP3 H265466 5.465 8.837 20.547 2.1747 0.4928 -0.7990 +36692TIP3 OH265467 0.199 5.902 2.301 0.2924 -1.2489 -0.0580 +36692TIP3 H165468 0.147 5.982 2.293 1.3807 -0.5683 -0.5873 +36692TIP3 H265469 0.208 5.889 2.395 -0.2814 -1.0066 0.0340 +36693TIP3 OH265470 1.320 11.429 23.020 0.2401 -0.1934 -0.2922 +36693TIP3 H165471 1.249 11.376 22.985 2.3299 -2.1512 -1.8359 +36693TIP3 H265472 1.321 11.508 22.965 0.4447 -1.0554 -1.5675 +36694TIP3 OH265473 0.651 3.131 21.045 0.0611 0.2193 0.2810 +36694TIP3 H165474 0.659 3.197 20.976 -1.6358 -0.1711 -0.3521 +36694TIP3 H265475 0.588 3.168 21.106 -0.1743 -0.4053 0.4238 +36695TIP3 OH265476 2.422 4.805 0.886 0.0348 -0.2689 -0.5879 +36695TIP3 H165477 2.511 4.775 0.867 -0.1193 -1.2625 0.1979 +36695TIP3 H265478 2.395 4.754 0.962 -1.7818 -1.1438 -1.7380 +36696TIP3 OH265479 8.106 2.645 1.863 0.0234 0.0623 -0.0381 +36696TIP3 H165480 8.130 2.702 1.936 -3.1309 1.0476 0.3863 +36696TIP3 H265481 8.158 2.678 1.789 1.1294 0.9320 1.0897 +36697TIP3 OH265482 5.797 0.619 1.916 -0.5514 0.0510 0.0894 +36697TIP3 H165483 5.718 0.635 1.865 -0.5563 0.6516 0.2701 +36697TIP3 H265484 5.851 0.697 1.902 -0.4265 0.0956 0.7572 +36698TIP3 OH265485 6.901 9.925 21.248 -0.5659 0.0669 -0.3434 +36698TIP3 H165486 6.960 9.946 21.176 -0.1514 0.8281 0.1978 +36698TIP3 H265487 6.873 9.835 21.231 1.0228 -0.4531 -0.4304 +36699TIP3 OH265488 10.909 11.626 0.630 -0.0954 0.1878 0.2681 +36699TIP3 H165489 10.924 11.709 0.675 2.1276 -0.1528 0.2991 +36699TIP3 H265490 10.947 11.560 0.689 -2.8491 -1.0509 0.8086 +36700TIP3 OH265491 10.828 8.835 4.059 0.1658 -0.3292 -0.3870 +36700TIP3 H165492 10.802 8.927 4.061 0.9800 -0.1006 1.6220 +36700TIP3 H265493 10.923 8.837 4.043 0.2998 -0.7773 0.3070 +36701TIP3 OH265494 8.791 5.538 2.748 0.3028 -0.0900 0.9426 +36701TIP3 H165495 8.880 5.531 2.714 -0.3670 -0.4458 -0.8796 +36701TIP3 H265496 8.747 5.458 2.716 -1.1397 0.9361 0.2291 +36702TIP3 OH265497 1.593 3.321 20.650 0.2904 0.3231 0.6989 +36702TIP3 H165498 1.685 3.341 20.633 0.3424 0.2772 0.9188 +36702TIP3 H265499 1.544 3.374 20.587 0.5325 -1.0802 -0.7170 +36703TIP3 OH265500 2.552 5.422 2.198 0.2607 0.4065 0.4042 +36703TIP3 H165501 2.596 5.504 2.175 0.5054 0.2986 0.4886 +36703TIP3 H265502 2.490 5.446 2.267 0.3888 0.5057 0.4851 +36704TIP3 OH265503 5.645 7.483 0.145 0.2657 0.5259 0.5419 +36704TIP3 H165504 5.660 7.578 0.140 -0.1742 0.6703 1.6844 +36704TIP3 H265505 5.694 7.455 0.222 1.2023 -0.3658 -0.3332 +36705TIP3 OH265506 1.258 1.760 2.348 -0.2704 -0.7374 0.1638 +36705TIP3 H165507 1.170 1.795 2.336 0.1789 0.4386 0.1835 +36705TIP3 H265508 1.278 1.717 2.265 -0.8252 -0.9504 0.1354 +36706TIP3 OH265509 10.366 2.679 23.571 -0.3008 0.0194 0.5903 +36706TIP3 H165510 10.452 2.718 23.582 -0.0782 0.8073 -2.8909 +36706TIP3 H265511 10.310 2.750 23.539 -1.1724 -1.3261 -1.0626 +36707TIP3 OH265512 1.220 0.216 1.803 -0.2697 -0.0552 -0.2320 +36707TIP3 H165513 1.136 0.186 1.838 -1.5276 1.0300 -2.0924 +36707TIP3 H265514 1.221 0.184 1.713 0.6699 1.1034 -0.6634 +36708TIP3 OH265515 1.383 0.687 21.442 0.2565 -0.3001 0.1035 +36708TIP3 H165516 1.385 0.593 21.423 -0.3846 0.0187 -1.7228 +36708TIP3 H265517 1.455 0.700 21.504 -0.0022 -2.0649 0.8490 +36709TIP3 OH265518 10.888 9.335 21.525 -0.2773 -0.0784 0.1843 +36709TIP3 H165519 10.874 9.317 21.432 0.6107 -1.0055 0.2213 +36709TIP3 H265520 10.884 9.431 21.531 0.9570 0.0856 -1.0409 +36710TIP3 OH265521 5.781 1.689 1.525 -0.5026 -0.7113 -0.7807 +36710TIP3 H165522 5.768 1.784 1.535 -0.2078 -0.7478 0.0241 +36710TIP3 H265523 5.704 1.659 1.478 -0.9583 -0.1733 -0.3914 +36711TIP3 OH265524 7.053 11.670 0.121 0.0619 0.2422 -0.3016 +36711TIP3 H165525 7.042 11.699 0.031 0.9460 -1.3391 -0.9460 +36711TIP3 H265526 6.964 11.663 0.155 -0.3722 -0.8175 -1.6096 +36712TIP3 OH265527 3.920 7.623 0.849 -0.0444 -0.3150 0.1355 +36712TIP3 H165528 3.857 7.554 0.866 -0.4487 -0.5145 -1.8697 +36712TIP3 H265529 3.997 7.577 0.814 0.3976 0.1069 0.5349 +36713TIP3 OH265530 6.326 4.424 1.733 0.1448 -0.3715 -0.1499 +36713TIP3 H165531 6.374 4.341 1.724 0.1913 -0.3546 -0.0577 +36713TIP3 H265532 6.279 4.433 1.650 0.4690 -0.2825 -0.3269 +36714TIP3 OH265533 8.934 6.569 20.936 -0.0050 -0.3016 0.0444 +36714TIP3 H165534 8.895 6.517 20.866 -0.6874 0.7582 -0.3844 +36714TIP3 H265535 8.910 6.522 21.016 0.2975 -1.2142 -0.3842 +36715TIP3 OH265536 0.153 0.331 20.329 -0.1138 0.1796 0.1377 +36715TIP3 H165537 0.215 0.387 20.282 -1.0970 1.3930 0.2534 +36715TIP3 H265538 0.077 0.326 20.271 -0.3640 -0.3679 0.5055 +36716TIP3 OH265539 6.635 2.967 21.995 1.1018 0.3772 0.4448 +36716TIP3 H165540 6.663 2.917 21.918 -0.6826 1.3912 -0.9466 +36716TIP3 H265541 6.611 3.052 21.961 -2.9382 -0.1428 1.4814 +36717TIP3 OH265542 3.522 6.964 21.869 -0.0197 -0.0849 -0.0251 +36717TIP3 H165543 3.604 6.916 21.855 0.5114 0.7429 0.1650 +36717TIP3 H265544 3.543 7.054 21.845 -0.9463 0.0913 -0.1904 +36718TIP3 OH265545 7.600 0.105 21.146 0.1198 0.1214 -0.3713 +36718TIP3 H165546 7.664 0.063 21.089 -0.4815 -1.5040 0.1110 +36718TIP3 H265547 7.515 0.078 21.111 -0.2970 1.1261 -0.1761 +36719TIP3 OH265548 7.546 8.991 20.958 -0.1299 -0.2709 -0.2314 +36719TIP3 H165549 7.626 9.013 21.006 0.5611 -0.5789 -1.2015 +36719TIP3 H265550 7.570 9.001 20.866 -1.7710 1.5119 -0.5223 +36720TIP3 OH265551 0.519 6.621 3.225 0.2885 -0.1104 -0.2781 +36720TIP3 H165552 0.473 6.702 3.200 0.8956 -0.1787 -1.7021 +36720TIP3 H265553 0.454 6.571 3.274 -0.4244 0.7910 -0.2690 +36721TIP3 OH265554 8.252 8.417 2.961 0.0221 0.3268 -0.4284 +36721TIP3 H165555 8.194 8.396 3.034 0.5673 -0.2895 -0.1675 +36721TIP3 H265556 8.220 8.501 2.929 -0.3331 0.5188 0.4070 +36722TIP3 OH265557 11.175 5.533 21.139 0.2743 -0.2339 0.5709 +36722TIP3 H165558 11.174 5.453 21.192 -1.1286 0.4271 1.6305 +36722TIP3 H265559 11.226 5.511 21.062 -2.4786 -3.1209 -0.6252 +36723TIP3 OH265560 1.287 9.471 23.388 -0.2610 0.1932 0.3036 +36723TIP3 H165561 1.234 9.401 23.426 0.4188 -0.4125 0.1679 +36723TIP3 H265562 1.269 9.467 23.294 -0.4045 0.3619 0.3225 +36724TIP3 OH265563 4.255 0.302 0.518 0.1787 -0.3045 -0.3475 +36724TIP3 H165564 4.198 0.353 0.575 2.2467 1.1975 0.5233 +36724TIP3 H265565 4.270 0.359 0.443 -0.3849 -1.1877 -1.1629 +36725TIP3 OH265566 2.200 3.477 23.559 -0.1146 -0.0382 -0.2175 +36725TIP3 H165567 2.105 3.463 23.567 0.1074 -0.6567 2.1575 +36725TIP3 H265568 2.236 3.389 23.545 0.2072 0.0157 0.2586 +36726TIP3 OH265569 6.819 9.919 0.253 -0.3262 -0.0231 0.5706 +36726TIP3 H165570 6.817 10.004 0.209 -2.0859 0.2774 1.1473 +36726TIP3 H265571 6.862 9.861 0.190 0.0517 1.0867 -0.2275 +36727TIP3 OH265572 1.834 0.994 19.840 0.1222 -0.6475 0.6537 +36727TIP3 H165573 1.872 1.072 19.880 0.7488 0.0415 -1.2066 +36727TIP3 H265574 1.740 1.007 19.846 0.1977 0.9920 -0.9193 +36728TIP3 OH265575 10.701 8.155 22.544 1.0038 0.0471 -0.3643 +36728TIP3 H165576 10.630 8.202 22.587 0.2771 -1.4993 0.1963 +36728TIP3 H265577 10.700 8.068 22.584 2.1732 -0.5175 -1.4929 +36729TIP3 OH265578 5.023 0.314 3.128 0.6315 -0.0446 0.3077 +36729TIP3 H165579 5.088 0.252 3.093 0.0607 -1.7763 2.0888 +36729TIP3 H265580 4.945 0.260 3.143 -0.1965 1.3238 1.1121 +36730TIP3 OH265581 7.438 5.263 21.987 0.3552 0.3101 0.1592 +36730TIP3 H165582 7.387 5.219 21.919 0.4555 0.1476 0.1891 +36730TIP3 H265583 7.401 5.231 22.070 -1.8666 2.7907 0.2984 +36731TIP3 OH265584 11.554 3.744 20.968 0.4657 0.0569 0.3517 +36731TIP3 H165585 11.617 3.766 20.900 -1.1449 -0.0118 -1.2373 +36731TIP3 H265586 11.538 3.650 20.958 0.6659 -0.0785 1.2290 +36732TIP3 OH265587 6.008 7.123 21.306 0.3650 -0.5828 -0.0432 +36732TIP3 H165588 5.958 7.155 21.231 0.7476 -0.2122 -0.1488 +36732TIP3 H265589 6.037 7.036 21.281 1.3293 -0.0751 -0.7423 +36733TIP3 OH265590 11.335 2.508 3.101 0.7019 -0.1131 1.0581 +36733TIP3 H165591 11.421 2.537 3.134 0.2461 0.1087 2.0864 +36733TIP3 H265592 11.287 2.589 3.086 -0.2448 -0.2614 3.0320 +36734TIP3 OH265593 3.893 5.209 0.079 0.0248 0.5781 1.0114 +36734TIP3 H165594 3.979 5.251 0.080 0.4933 -0.3633 1.6022 +36734TIP3 H265595 3.860 5.224 -0.010 -0.1362 2.7576 1.3932 +36735TIP3 OH265596 2.033 7.546 22.989 -0.8376 -0.3115 0.4392 +36735TIP3 H165597 2.096 7.618 22.976 -1.3457 -0.2135 -1.8257 +36735TIP3 H265598 2.088 7.470 23.007 -0.1164 0.0298 -0.2473 +36736TIP3 OH265599 7.456 6.898 4.382 -0.5528 -0.8401 -0.3475 +36736TIP3 H165600 7.485 6.838 4.451 -0.6465 -0.5132 -0.0186 +36736TIP3 H265601 7.536 6.929 4.341 -0.4057 0.2137 0.6875 +36737TIP3 OH265602 4.672 9.245 23.230 -0.6428 0.6736 0.9106 +36737TIP3 H165603 4.763 9.220 23.245 -0.5464 -2.1007 -2.9289 +36737TIP3 H265604 4.677 9.333 23.193 0.7473 -0.1392 -0.9879 +36738TIP3 OH265605 4.136 10.770 21.305 0.1334 -0.3015 -0.4245 +36738TIP3 H165606 4.193 10.815 21.367 2.2551 -1.2851 -1.5522 +36738TIP3 H265607 4.140 10.824 21.226 -1.7026 0.3803 -0.0895 +36739TIP3 OH265608 1.038 5.893 3.532 -0.1783 0.8422 0.1785 +36739TIP3 H165609 1.040 5.974 3.583 -0.4963 1.3960 -0.6786 +36739TIP3 H265610 1.081 5.916 3.450 -1.3964 0.4929 -0.5742 +36740TIP3 OH265611 5.777 1.294 22.162 -0.7443 -0.0408 -0.2828 +36740TIP3 H165612 5.786 1.215 22.109 -0.4290 -0.9042 1.0182 +36740TIP3 H265613 5.748 1.263 22.247 0.6954 1.0852 0.6779 +36741TIP3 OH265614 0.048 9.757 0.123 0.4400 0.3994 0.4348 +36741TIP3 H165615 0.022 9.720 0.207 0.0054 0.8351 0.4951 +36741TIP3 H265616 -0.026 9.742 0.066 1.5270 -1.8303 -0.5166 +36742TIP3 OH265617 11.089 7.252 19.477 -0.4871 -0.4078 -0.1095 +36742TIP3 H165618 11.178 7.217 19.474 -1.0369 -1.8115 -0.8314 +36742TIP3 H265619 11.099 7.340 19.515 1.4073 0.1471 -1.7095 +36743TIP3 OH265620 8.635 7.193 0.078 0.0848 -0.1548 -0.0946 +36743TIP3 H165621 8.593 7.130 0.137 0.6903 0.6982 1.3128 +36743TIP3 H265622 8.645 7.273 0.131 -0.1829 0.9715 -1.6533 +36744TIP3 OH265623 2.747 5.277 22.640 0.2870 0.0509 -0.5385 +36744TIP3 H165624 2.709 5.289 22.553 0.8691 -2.5898 -1.2637 +36744TIP3 H265625 2.672 5.259 22.697 0.0656 -0.4798 -0.9908 +36745TIP3 OH265626 9.479 10.132 23.452 0.0200 0.0863 0.5561 +36745TIP3 H165627 9.524 10.143 23.536 2.4911 -1.0809 -0.5340 +36745TIP3 H265628 9.504 10.045 23.422 -0.3414 0.6848 -1.6623 +36746TIP3 OH265629 10.368 10.023 21.861 -0.0887 0.1838 0.1751 +36746TIP3 H165630 10.420 10.044 21.939 -0.5549 1.1183 0.2496 +36746TIP3 H265631 10.337 9.934 21.876 -0.6711 0.5601 1.3561 +36747TIP3 OH265632 0.588 7.353 19.832 -0.3212 0.1076 0.4319 +36747TIP3 H165633 0.509 7.299 19.841 -0.0845 -0.1647 0.9151 +36747TIP3 H265634 0.576 7.398 19.749 -0.8422 -0.1712 0.3462 +36748TIP3 OH265635 4.293 5.700 1.816 0.5344 0.0853 0.2063 +36748TIP3 H165636 4.265 5.746 1.737 -1.4310 0.1170 0.8831 +36748TIP3 H265637 4.340 5.623 1.783 -1.3177 -0.5723 -1.0462 +36749TIP3 OH265638 7.720 8.086 23.202 -0.1055 -0.2656 0.2446 +36749TIP3 H165639 7.657 8.025 23.163 -0.4385 -0.2403 0.7379 +36749TIP3 H265640 7.739 8.050 23.288 1.3688 -0.8360 -0.2852 +36750TIP3 OH265641 0.985 5.356 23.394 -0.5315 0.1835 0.0189 +36750TIP3 H165642 1.034 5.364 23.475 -0.0443 0.3482 -0.2883 +36750TIP3 H265643 0.893 5.366 23.420 -0.4816 -1.0527 0.7197 +36751TIP3 OH265644 0.198 8.881 23.307 -0.0985 -0.2446 0.2710 +36751TIP3 H165645 0.241 8.796 23.297 -0.3768 -0.1770 -2.2346 +36751TIP3 H265646 0.264 8.945 23.280 -0.2700 0.2409 0.9868 +36752TIP3 OH265647 5.204 5.532 22.572 0.6106 -0.2040 -0.1245 +36752TIP3 H165648 5.151 5.604 22.606 1.1880 -0.4373 1.3252 +36752TIP3 H265649 5.281 5.530 22.628 0.8039 -1.6910 -0.3928 +36753TIP3 OH265650 9.163 9.353 0.922 -0.3252 0.5088 -0.7184 +36753TIP3 H165651 9.151 9.264 0.954 -2.7459 0.3034 -1.9181 +36753TIP3 H265652 9.083 9.399 0.948 -0.5058 1.4558 -2.7315 +36754TIP3 OH265653 1.683 3.264 20.070 -0.0078 -0.1002 -0.0716 +36754TIP3 H165654 1.648 3.265 20.159 -1.0789 -2.6444 -0.3820 +36754TIP3 H265655 1.651 3.345 20.031 0.4194 1.0337 1.7786 +36755TIP3 OH265656 8.436 9.424 21.909 -0.8185 0.7116 0.0482 +36755TIP3 H165657 8.485 9.346 21.883 -0.8791 0.6726 0.0495 +36755TIP3 H265658 8.502 9.488 21.934 -0.6771 1.2553 -1.5801 +36756TIP3 OH265659 8.127 11.586 1.762 0.1047 -0.2467 0.5136 +36756TIP3 H165660 8.119 11.504 1.812 0.8933 -1.4763 -1.2915 +36756TIP3 H265661 8.127 11.559 1.671 0.7724 1.7478 -0.1326 +36757TIP3 OH265662 4.389 6.161 3.076 0.5342 -0.6988 -0.2008 +36757TIP3 H165663 4.448 6.085 3.083 1.8156 0.4370 2.2661 +36757TIP3 H265664 4.446 6.237 3.086 -1.0427 0.5454 -0.2336 +36758TIP3 OH265665 7.051 2.144 1.751 0.1893 0.2915 0.3659 +36758TIP3 H165666 6.994 2.217 1.728 -0.5473 -0.4795 -0.3141 +36758TIP3 H265667 7.036 2.131 1.845 -0.1915 0.5810 0.3478 +36759TIP3 OH265668 1.785 1.973 2.997 -0.2040 0.3690 -0.2306 +36759TIP3 H165669 1.818 1.889 3.030 0.0328 0.6574 0.2836 +36759TIP3 H265670 1.690 1.968 3.010 -0.1841 0.2081 -0.1379 +36760TIP3 OH265671 4.835 2.621 0.274 -0.5978 -0.0076 -0.1323 +36760TIP3 H165672 4.888 2.563 0.328 -0.9701 -3.3661 -3.0087 +36760TIP3 H265673 4.879 2.620 0.189 -2.3759 1.4753 -1.1455 +36761TIP3 OH265674 1.771 2.696 19.889 0.2920 -0.2880 -0.0345 +36761TIP3 H165675 1.777 2.616 19.941 -0.8538 -0.7979 -0.6480 +36761TIP3 H265676 1.785 2.667 19.798 -2.6779 -0.3276 -0.6165 +36762TIP3 OH265677 1.912 3.752 21.358 -0.4815 0.2399 0.2850 +36762TIP3 H165678 1.907 3.695 21.435 -1.2643 1.1099 0.9146 +36762TIP3 H265679 1.838 3.726 21.303 0.0993 -0.4059 -0.1945 +36763TIP3 OH265680 0.149 9.540 21.749 0.3755 0.3153 0.2847 +36763TIP3 H165681 0.095 9.511 21.676 -0.8111 1.0211 0.8452 +36763TIP3 H265682 0.144 9.469 21.813 0.6436 0.0979 0.0623 +36764TIP3 OH265683 1.776 0.985 20.465 0.0860 0.2035 -0.2906 +36764TIP3 H165684 1.733 0.979 20.550 -1.4151 -0.2390 -1.0556 +36764TIP3 H265685 1.774 0.895 20.431 -0.3215 0.5744 -1.2691 +36765TIP3 OH265686 2.516 10.695 3.443 0.1003 -0.6636 -0.0959 +36765TIP3 H165687 2.476 10.677 3.528 -1.7568 -0.0095 -0.7643 +36765TIP3 H265688 2.500 10.616 3.392 1.9718 -1.3914 0.3833 +36766TIP3 OH265689 2.353 2.729 1.179 0.1242 0.1165 -0.2274 +36766TIP3 H165690 2.332 2.665 1.247 2.6150 0.0480 0.5944 +36766TIP3 H265691 2.326 2.813 1.215 0.5851 -0.0267 0.4688 +36767TIP3 OH265692 6.829 4.990 22.145 0.0452 -0.6863 -0.0667 +36767TIP3 H165693 6.738 4.997 22.175 0.3457 -0.1082 0.7178 +36767TIP3 H265694 6.866 4.920 22.198 0.0229 -1.0365 -0.5021 +36768TIP3 OH265695 2.278 8.675 21.372 -0.7740 0.3950 0.1358 +36768TIP3 H165696 2.323 8.616 21.313 -1.2862 0.0239 0.1062 +36768TIP3 H265697 2.199 8.627 21.398 -1.4761 1.2752 -0.3168 +36769TIP3 OH265698 3.644 9.797 21.178 0.6354 -0.1362 -0.0210 +36769TIP3 H165699 3.736 9.800 21.149 0.6947 1.9130 0.2639 +36769TIP3 H265700 3.618 9.889 21.186 -1.7871 -0.6598 -1.1088 +36770TIP3 OH265701 3.397 1.029 0.855 0.6951 -0.0407 0.4151 +36770TIP3 H165702 3.312 1.035 0.811 0.7328 -0.0434 0.3420 +36770TIP3 H265703 3.434 1.117 0.847 0.0460 0.3971 1.7678 +36771TIP3 OH265704 2.073 1.072 20.027 0.2005 -0.2957 -0.4877 +36771TIP3 H165705 2.158 1.035 20.053 0.5363 0.2441 -0.7990 +36771TIP3 H265706 2.095 1.137 19.960 -0.3026 0.9358 0.5069 +36772TIP3 OH265707 10.741 9.340 0.418 -0.4681 -0.5111 -0.9285 +36772TIP3 H165708 10.773 9.251 0.406 -1.1280 -0.8208 -0.4111 +36772TIP3 H265709 10.722 9.370 0.329 2.7131 0.2710 -1.4593 +36773TIP3 OH265710 2.585 11.147 21.358 -0.0083 0.0797 0.9715 +36773TIP3 H165711 2.552 11.095 21.432 -0.5737 -2.1501 -0.7561 +36773TIP3 H265712 2.510 11.199 21.330 -0.6097 -1.1009 0.3145 +36774TIP3 OH265713 3.444 9.521 20.259 -0.0782 0.0740 0.2442 +36774TIP3 H165714 3.512 9.579 20.224 1.4753 -1.3551 0.7493 +36774TIP3 H265715 3.482 9.486 20.339 -1.2389 -1.1298 0.2980 +36775TIP3 OH265716 7.620 11.180 3.224 0.1496 0.4924 -0.5157 +36775TIP3 H165717 7.644 11.155 3.134 1.4321 0.5893 -0.2141 +36775TIP3 H265718 7.703 11.199 3.267 -0.0170 -3.3329 1.8829 +36776TIP3 OH265719 8.233 5.845 1.875 0.6135 0.4597 0.1852 +36776TIP3 H165720 8.250 5.809 1.962 -0.1029 0.6066 0.3884 +36776TIP3 H265721 8.213 5.937 1.890 -1.8953 -0.0012 0.1593 +36777TIP3 OH265722 5.178 6.484 19.495 0.3612 0.0089 -0.1653 +36777TIP3 H165723 5.266 6.514 19.473 0.7543 -0.3039 0.9089 +36777TIP3 H265724 5.186 6.389 19.504 0.3673 0.1656 1.8308 +36778TIP3 OH265725 1.842 5.627 0.259 -0.1689 0.2596 0.6236 +36778TIP3 H165726 1.935 5.619 0.277 0.1759 0.1412 -1.0485 +36778TIP3 H265727 1.837 5.686 0.183 -1.3385 -0.8771 -0.2287 +36779TIP3 OH265728 10.167 2.628 20.749 0.1343 0.3351 0.0852 +36779TIP3 H165729 10.202 2.554 20.798 0.3440 -0.0588 -0.6461 +36779TIP3 H265730 10.082 2.645 20.789 -0.6853 -1.4074 -0.8100 +36780TIP3 OH265731 6.957 8.381 20.895 0.3337 -0.1674 -0.9017 +36780TIP3 H165732 7.025 8.318 20.873 1.5374 -0.2162 2.4131 +36780TIP3 H265733 7.005 8.459 20.923 -1.0518 0.7366 -0.9552 +36781TIP3 OH265734 9.885 1.009 0.628 -0.0761 0.2463 0.2113 +36781TIP3 H165735 9.864 0.917 0.615 1.3532 -0.2268 1.0348 +36781TIP3 H265736 9.863 1.027 0.719 1.9605 -0.0128 0.8168 +36782TIP3 OH265737 8.773 1.672 2.225 -0.2512 0.2343 -0.0938 +36782TIP3 H165738 8.722 1.713 2.155 0.0182 -0.5719 -0.7698 +36782TIP3 H265739 8.831 1.611 2.181 -1.1201 -1.4098 0.9459 +36783TIP3 OH265740 2.012 10.282 21.334 -0.3715 0.6797 0.2596 +36783TIP3 H165741 2.044 10.193 21.348 0.1621 0.4038 -2.2778 +36783TIP3 H265742 2.084 10.338 21.361 1.3158 0.1311 -2.7162 +36784TIP3 OH265743 11.299 6.557 0.017 -0.2904 -0.5345 -0.4665 +36784TIP3 H165744 11.245 6.635 0.004 -1.5354 -1.5181 -1.4248 +36784TIP3 H265745 11.322 6.559 0.110 0.7144 1.5826 -0.7047 +36785TIP3 OH265746 2.890 6.228 22.303 0.1583 0.1994 -0.1282 +36785TIP3 H165747 2.878 6.213 22.209 -1.8948 1.6513 -0.1519 +36785TIP3 H265748 2.802 6.234 22.339 0.8519 2.1732 1.4537 +36786TIP3 OH265749 5.777 5.872 4.835 -0.0758 0.2995 -0.2531 +36786TIP3 H165750 5.870 5.890 4.819 -0.0023 0.1889 0.0523 +36786TIP3 H265751 5.743 5.844 4.750 0.3400 -0.3894 -0.1964 +36787TIP3 OH265752 9.611 8.366 1.284 0.2167 0.0035 0.3402 +36787TIP3 H165753 9.524 8.397 1.310 0.7772 0.2423 2.0396 +36787TIP3 H265754 9.612 8.273 1.308 -0.6401 -0.8884 -2.6265 +36788TIP3 OH265755 0.924 1.308 1.483 0.4934 -0.1463 0.2100 +36788TIP3 H165756 0.937 1.378 1.420 0.8075 -0.4696 -0.0908 +36788TIP3 H265757 0.850 1.337 1.536 0.5381 0.3500 0.0081 +36789TIP3 OH265758 9.465 7.595 2.780 0.0039 0.0441 -0.1158 +36789TIP3 H165759 9.373 7.623 2.779 0.2998 1.0493 -1.0219 +36789TIP3 H265760 9.503 7.642 2.854 0.2000 1.0963 -0.8614 +36790TIP3 OH265761 6.497 7.198 0.473 -0.2983 0.3566 0.0582 +36790TIP3 H165762 6.485 7.104 0.470 -2.6430 0.4697 2.5974 +36790TIP3 H265763 6.458 7.229 0.391 -0.4514 -0.7914 -0.3222 +36791TIP3 OH265764 8.446 4.741 20.419 0.2941 0.2065 0.4790 +36791TIP3 H165765 8.524 4.756 20.472 0.8767 -1.0349 -0.0034 +36791TIP3 H265766 8.442 4.817 20.361 1.2782 0.1847 0.3583 +36792TIP3 OH265767 7.448 5.723 22.487 -0.1129 -0.1630 -0.8608 +36792TIP3 H165768 7.516 5.757 22.430 0.2460 0.5186 -0.0556 +36792TIP3 H265769 7.377 5.698 22.428 0.1271 0.7921 -1.5763 +36793TIP3 OH265770 3.798 7.372 20.406 0.0446 0.4253 -0.2708 +36793TIP3 H165771 3.797 7.417 20.491 0.6745 -0.7131 0.3563 +36793TIP3 H265772 3.706 7.363 20.383 -0.1102 1.7050 -0.2418 +36794TIP3 OH265773 8.037 0.472 0.661 -0.0410 -0.4347 0.5617 +36794TIP3 H165774 7.975 0.414 0.617 0.4676 0.6054 -1.6385 +36794TIP3 H265775 8.114 0.471 0.605 0.6688 0.9230 1.4722 +36795TIP3 OH265776 7.650 -0.018 21.406 0.0597 -0.2765 -0.0734 +36795TIP3 H165777 7.585 0.005 21.339 -1.3288 -1.4029 0.8511 +36795TIP3 H265778 7.733 0.014 21.370 -0.8953 0.6660 -1.5543 +36796TIP3 OH265779 0.057 5.768 22.918 -0.4215 -0.2833 -0.1842 +36796TIP3 H165780 0.048 5.797 22.827 -1.4886 0.8558 0.2608 +36796TIP3 H265781 -0.033 5.765 22.951 0.0405 0.7734 1.2623 +36797TIP3 OH265782 7.951 7.796 1.513 0.6439 0.0793 1.0498 +36797TIP3 H165783 7.905 7.879 1.527 1.8702 0.6344 2.0052 +36797TIP3 H265784 7.921 7.739 1.584 1.3692 0.4253 1.6445 +36798TIP3 OH265785 11.602 3.033 3.718 -0.4139 -0.1792 -0.1155 +36798TIP3 H165786 11.691 3.038 3.683 0.5451 -2.3307 1.7145 +36798TIP3 H265787 11.604 2.955 3.774 -3.9424 -1.3204 -1.3380 +36799TIP3 OH265788 6.601 8.931 21.906 0.0269 0.0621 0.2355 +36799TIP3 H165789 6.635 8.856 21.857 0.2387 -0.7540 1.5755 +36799TIP3 H265790 6.676 8.963 21.956 -0.1534 0.9433 -0.0461 +36800TIP3 OH265791 5.209 11.590 21.504 -0.2673 -0.0461 -0.1071 +36800TIP3 H165792 5.299 11.624 21.509 -0.0774 -0.2117 -1.7443 +36800TIP3 H265793 5.179 11.616 21.417 -1.4196 -0.9675 -0.0082 +36801TIP3 OH265794 1.787 5.414 21.357 0.1422 -0.6513 -0.1882 +36801TIP3 H165795 1.738 5.336 21.385 -0.6965 -0.2185 -0.4193 +36801TIP3 H265796 1.749 5.437 21.273 0.2978 0.0903 -0.0586 +36802TIP3 OH265797 10.911 11.137 1.211 0.4999 -0.2905 -0.3054 +36802TIP3 H165798 10.958 11.148 1.293 1.1219 -0.4365 -0.6372 +36802TIP3 H265799 10.960 11.070 1.163 0.8456 0.6468 -1.3064 +36803TIP3 OH265800 11.519 8.061 19.901 0.2608 0.1026 0.4959 +36803TIP3 H165801 11.535 8.137 19.845 0.3166 0.5350 1.0927 +36803TIP3 H265802 11.592 8.002 19.882 0.4784 0.4076 0.3803 +36804TIP3 OH265803 3.622 4.596 20.704 -0.0597 0.3120 0.1841 +36804TIP3 H165804 3.680 4.583 20.629 1.0476 0.5967 0.9600 +36804TIP3 H265805 3.645 4.525 20.765 1.5927 2.0657 1.7432 +36805TIP3 OH265806 1.031 11.296 1.576 0.2643 -0.1139 -0.0186 +36805TIP3 H165807 0.997 11.207 1.565 0.4970 -0.1792 -0.2549 +36805TIP3 H265808 1.057 11.301 1.668 1.0370 -0.5835 -0.2002 +36806TIP3 OH265809 5.791 9.771 4.103 -0.0823 -0.5101 -0.0535 +36806TIP3 H165810 5.737 9.735 4.174 -0.3236 -1.2263 -0.5817 +36806TIP3 H265811 5.750 9.854 4.082 0.3507 0.0052 1.0475 +36807TIP3 OH265812 4.194 1.270 20.579 0.0812 0.4304 -0.0208 +36807TIP3 H165813 4.103 1.286 20.605 -0.8289 -1.6469 -1.5919 +36807TIP3 H265814 4.221 1.352 20.537 -1.4611 0.7516 -0.4620 +36808TIP3 OH265815 8.349 5.317 20.795 0.1662 0.1697 -0.7729 +36808TIP3 H165816 8.292 5.248 20.763 -1.2159 0.4915 0.8219 +36808TIP3 H265817 8.436 5.277 20.799 -0.3243 -0.9939 -1.2969 +36809TIP3 OH265818 5.863 10.083 23.051 -0.0756 -0.0694 0.6791 +36809TIP3 H165819 5.892 10.072 23.141 -1.3144 -0.0376 1.1090 +36809TIP3 H265820 5.877 10.176 23.032 -0.3141 0.0428 1.0355 +36810TIP3 OH265821 5.552 7.139 21.099 -0.4010 0.0751 0.0088 +36810TIP3 H165822 5.525 7.230 21.087 -0.9140 0.0210 0.7106 +36810TIP3 H265823 5.606 7.120 21.022 -1.0603 0.6789 -0.6189 +36811TIP3 OH265824 3.326 6.066 22.931 0.6667 0.1900 0.0618 +36811TIP3 H165825 3.359 5.988 22.977 0.4018 -0.7955 -1.3506 +36811TIP3 H265826 3.280 6.031 22.855 2.1291 1.8102 -1.6500 +36812TIP3 OH265827 7.809 3.329 3.193 0.2718 0.0831 -0.0199 +36812TIP3 H165828 7.828 3.323 3.286 -0.7375 -0.4601 0.1621 +36812TIP3 H265829 7.863 3.261 3.152 -0.0599 -0.3745 0.2965 +36813TIP3 OH265830 5.017 1.163 22.850 0.4078 0.0744 0.0221 +36813TIP3 H165831 5.055 1.201 22.771 1.1660 1.3354 0.9514 +36813TIP3 H265832 4.961 1.093 22.818 2.2654 -0.8149 -1.5344 +36814TIP3 OH265833 5.382 5.821 3.006 -0.0703 0.2632 0.4105 +36814TIP3 H165834 5.460 5.831 3.060 0.3246 2.2803 -0.4545 +36814TIP3 H265835 5.316 5.785 3.065 1.0393 0.0687 1.5672 +36815TIP3 OH265836 7.261 4.262 5.387 -0.0569 0.1712 -0.0300 +36815TIP3 H165837 7.168 4.246 5.372 0.1794 -1.5280 0.0889 +36815TIP3 H265838 7.273 4.246 5.480 0.6680 -1.5990 -0.3826 +36816TIP3 OH265839 0.628 9.128 19.953 -0.4215 0.0102 0.1563 +36816TIP3 H165840 0.671 9.068 19.892 0.2889 0.5227 0.1372 +36816TIP3 H265841 0.614 9.208 19.903 -0.9919 0.0016 0.2977 +36817TIP3 OH265842 4.283 0.456 1.334 0.3709 -0.6416 0.0996 +36817TIP3 H165843 4.278 0.472 1.429 0.1508 -1.0719 0.1580 +36817TIP3 H265844 4.212 0.395 1.316 -0.6623 0.7057 -0.6175 +36818TIP3 OH265845 6.262 2.762 2.610 -0.1657 -0.4038 0.1599 +36818TIP3 H165846 6.208 2.837 2.585 0.4947 0.0363 0.0081 +36818TIP3 H265847 6.305 2.790 2.691 0.4834 -0.4036 -0.1733 +36819TIP3 OH265848 3.043 6.173 1.482 0.1611 0.1868 0.9080 +36819TIP3 H165849 3.127 6.136 1.453 0.2016 0.5150 0.6025 +36819TIP3 H265850 3.035 6.255 1.433 -0.6817 -0.1944 0.3868 +36820TIP3 OH265851 3.608 7.312 3.498 -0.3079 -0.1814 -0.2625 +36820TIP3 H165852 3.519 7.342 3.480 -0.1065 1.2142 0.8917 +36820TIP3 H265853 3.617 7.317 3.593 1.1326 0.1042 -0.3884 +36821TIP3 OH265854 6.530 1.930 0.065 0.1874 0.6022 -0.1310 +36821TIP3 H165855 6.514 1.973 -0.018 1.8817 1.5249 -0.0291 +36821TIP3 H265856 6.535 2.001 0.129 1.1402 0.1193 0.3661 +36822TIP3 OH265857 8.971 7.091 21.054 -0.3501 0.3915 -0.5450 +36822TIP3 H165858 8.910 7.075 20.981 -1.2067 1.3125 -0.0552 +36822TIP3 H265859 9.056 7.103 21.011 -0.3912 -1.3505 -1.2063 +36823TIP3 OH265860 11.114 2.440 22.833 0.2852 -0.4468 -0.0604 +36823TIP3 H165861 11.125 2.392 22.751 0.3696 1.4488 -1.2191 +36823TIP3 H265862 11.203 2.459 22.863 0.2449 -0.5972 0.1651 +36824TIP3 OH265863 4.856 6.881 21.995 -0.1844 0.4089 0.3398 +36824TIP3 H165864 4.861 6.901 21.902 -0.3269 -0.5701 0.1083 +36824TIP3 H265865 4.766 6.902 22.020 -0.1531 0.6480 0.2484 +36825TIP3 OH265866 9.856 5.237 20.737 -0.1475 0.1439 0.1603 +36825TIP3 H165867 9.821 5.305 20.680 0.7799 -0.2181 -0.8625 +36825TIP3 H265868 9.814 5.254 20.822 -0.6858 1.3769 -0.3218 +36826TIP3 OH265869 3.856 11.676 1.519 -0.4288 -0.0276 -0.2050 +36826TIP3 H165870 3.817 11.716 1.441 -1.3480 -0.1155 0.1991 +36826TIP3 H265871 3.830 11.584 1.514 1.6994 -0.6275 -1.1437 +36827TIP3 OH265872 3.903 1.992 23.275 -0.7210 -0.2331 -0.4580 +36827TIP3 H165873 3.992 2.003 23.306 -0.3551 -1.1426 -1.1133 +36827TIP3 H265874 3.856 2.068 23.307 -0.0743 -0.4936 1.1845 +36828TIP3 OH265875 6.182 6.775 0.840 -0.2390 -0.0553 -0.3982 +36828TIP3 H165876 6.134 6.847 0.880 -0.8411 0.3927 -1.8552 +36828TIP3 H265877 6.136 6.696 0.869 -0.5607 0.2416 -0.0880 +36829TIP3 OH265878 10.567 2.426 1.710 -0.2222 -0.1363 0.2106 +36829TIP3 H165879 10.477 2.409 1.683 -0.2557 -2.1549 1.3102 +36829TIP3 H265880 10.592 2.347 1.759 2.3949 0.0280 -0.6764 +36830TIP3 OH265881 7.103 4.184 3.333 0.1907 0.0615 -0.4299 +36830TIP3 H165882 7.024 4.165 3.383 0.5556 -0.4209 -0.0285 +36830TIP3 H265883 7.085 4.151 3.245 -0.0801 0.0237 -0.3601 +36831TIP3 OH265884 0.673 6.464 19.847 -0.1976 -0.3695 -0.4156 +36831TIP3 H165885 0.595 6.509 19.878 -0.3317 -0.3199 -0.8191 +36831TIP3 H265886 0.733 6.534 19.819 0.0436 -0.4015 0.0028 +36832TIP3 OH265887 4.279 2.923 21.312 -0.5441 -0.4459 0.4847 +36832TIP3 H165888 4.282 2.829 21.328 -0.0691 -0.5167 -0.0091 +36832TIP3 H265889 4.269 2.931 21.217 1.9580 0.0260 0.2119 +36833TIP3 OH265890 9.199 0.915 21.270 0.5862 -0.2085 0.4629 +36833TIP3 H165891 9.246 0.840 21.234 1.4325 -0.7801 2.5836 +36833TIP3 H265892 9.183 0.891 21.361 1.9864 2.6509 1.5638 +36834TIP3 OH265893 7.091 5.690 1.147 0.5247 -0.2464 0.3209 +36834TIP3 H165894 7.102 5.771 1.097 0.9015 -1.1069 -1.0254 +36834TIP3 H265895 7.026 5.712 1.214 0.3356 1.0570 -0.2583 +36835TIP3 OH265896 9.200 4.519 2.871 0.4517 0.7460 -0.2523 +36835TIP3 H165897 9.284 4.478 2.848 -0.4328 -0.2372 -2.0094 +36835TIP3 H265898 9.151 4.449 2.915 0.5249 1.3127 0.7564 +36836TIP3 OH265899 2.474 10.220 22.786 0.3685 -0.1128 -0.4281 +36836TIP3 H165900 2.498 10.131 22.814 -0.2816 0.1172 0.8996 +36836TIP3 H265901 2.409 10.249 22.850 -1.6052 0.2461 -2.4771 +36837TIP3 OH265902 2.651 3.184 0.896 0.1489 0.1305 -0.2330 +36837TIP3 H165903 2.746 3.194 0.899 0.3161 -1.1710 -0.7553 +36837TIP3 H265904 2.624 3.226 0.814 0.1516 1.2222 0.3009 +36838TIP3 OH265905 3.003 7.597 21.403 -0.1097 -0.0244 0.4958 +36838TIP3 H165906 3.076 7.658 21.398 0.5562 -0.8614 -0.2060 +36838TIP3 H265907 3.006 7.548 21.321 -1.3847 -0.1600 0.5125 +36839TIP3 OH265908 3.100 8.009 20.730 0.8804 0.3177 -0.4447 +36839TIP3 H165909 3.088 8.053 20.814 0.0425 1.6420 -1.2268 +36839TIP3 H265910 3.123 7.919 20.753 -0.8983 0.2347 1.1977 +36840TIP3 OH265911 7.786 10.048 22.803 0.3683 0.2605 0.1431 +36840TIP3 H165912 7.790 9.954 22.821 0.7751 0.1977 -0.2460 +36840TIP3 H265913 7.822 10.089 22.881 0.7591 0.0629 0.0715 +36841TIP3 OH265914 5.637 5.752 4.595 -0.2296 0.0022 0.1778 +36841TIP3 H165915 5.668 5.815 4.530 0.6961 -0.9337 -0.3157 +36841TIP3 H265916 5.546 5.734 4.570 -0.5295 1.1730 0.3702 +36842TIP3 OH265917 1.925 11.495 3.232 -0.5127 0.2095 -0.6836 +36842TIP3 H165918 1.947 11.435 3.160 3.5996 0.6001 0.0308 +36842TIP3 H265919 1.943 11.446 3.311 -2.4004 0.6915 0.1076 +36843TIP3 OH265920 11.450 0.402 1.413 -0.7409 0.0050 -0.0222 +36843TIP3 H165921 11.354 0.401 1.423 -0.6871 1.1995 1.0049 +36843TIP3 H265922 11.480 0.324 1.460 -1.0929 0.9317 1.8583 +36844TIP3 OH265923 7.229 0.467 22.935 -0.0047 0.3599 0.3733 +36844TIP3 H165924 7.236 0.385 22.886 -2.2052 1.1183 -1.3899 +36844TIP3 H265925 7.240 0.440 23.027 -0.8279 -1.9503 -0.1225 +36845TIP3 OH265926 8.708 1.543 0.162 0.0697 -0.3198 0.0350 +36845TIP3 H165927 8.794 1.576 0.190 0.4485 -0.9694 -0.3549 +36845TIP3 H265928 8.663 1.620 0.127 0.5469 -0.0056 0.1037 +36846TIP3 OH265929 6.320 10.564 3.163 0.2373 -0.4373 0.0923 +36846TIP3 H165930 6.367 10.481 3.159 3.0282 1.0912 -1.0419 +36846TIP3 H265931 6.350 10.613 3.087 -3.1541 0.7954 -0.6495 +36847TIP3 OH265932 1.376 8.512 20.360 0.5028 0.3374 0.1303 +36847TIP3 H165933 1.440 8.582 20.350 1.1958 -0.2426 0.4001 +36847TIP3 H265934 1.428 8.434 20.380 -0.1301 -0.5655 -1.5523 +36848TIP3 OH265935 4.484 2.566 3.808 -0.5793 -0.2705 -0.4407 +36848TIP3 H165936 4.459 2.511 3.734 0.3864 -0.6178 -0.5222 +36848TIP3 H265937 4.541 2.633 3.771 0.6098 -0.9570 0.1131 +36849TIP3 OH265938 3.336 10.337 0.048 -0.0457 -0.6960 0.0889 +36849TIP3 H165939 3.329 10.249 0.087 -0.5497 -0.0869 1.4252 +36849TIP3 H265940 3.424 10.366 0.071 -0.4759 -0.1851 1.1384 +36850TIP3 OH265941 1.909 8.998 0.396 0.2255 0.1771 0.3460 +36850TIP3 H165942 1.928 8.960 0.482 0.2988 -1.1124 -0.2189 +36850TIP3 H265943 1.892 8.923 0.340 4.2559 0.6074 -1.8318 +36851TIP3 OH265944 11.259 3.632 22.988 -0.3160 0.3551 -0.9346 +36851TIP3 H165945 11.268 3.718 22.946 -0.1199 -0.1553 -1.9709 +36851TIP3 H265946 11.339 3.586 22.965 2.7954 1.9508 4.8576 +36852TIP3 OH265947 8.446 0.635 20.714 -0.2620 0.3058 0.0736 +36852TIP3 H165948 8.369 0.659 20.766 -0.0910 1.2560 -0.0858 +36852TIP3 H265949 8.472 0.717 20.671 -0.3267 -0.4131 -1.4196 +36853TIP3 OH265950 2.822 4.286 2.781 0.5342 -0.0836 -0.4176 +36853TIP3 H165951 2.899 4.336 2.754 0.1797 2.4115 2.6455 +36853TIP3 H265952 2.748 4.332 2.742 0.3304 0.5036 0.6386 +36854TIP3 OH265953 5.762 9.574 18.860 -0.1299 0.2133 -0.0594 +36854TIP3 H165954 5.710 9.652 18.879 -0.6900 -0.5057 1.5242 +36854TIP3 H265955 5.700 9.502 18.865 0.8742 -0.5950 1.2193 +36855TIP3 OH265956 7.201 3.866 21.006 0.0498 -0.6525 -0.0338 +36855TIP3 H165957 7.238 3.800 21.065 -0.3147 -0.4490 0.4370 +36855TIP3 H265958 7.230 3.949 21.043 0.8298 -0.5587 -0.8517 +36856TIP3 OH265959 6.881 8.148 22.174 0.4755 -0.2769 0.5165 +36856TIP3 H165960 6.885 8.081 22.242 -1.1905 0.3473 1.2801 +36856TIP3 H265961 6.857 8.228 22.221 -0.1903 0.2792 -0.7336 +36857TIP3 OH265962 3.392 11.189 22.564 -0.1583 0.3543 -0.0343 +36857TIP3 H165963 3.455 11.116 22.562 -0.2408 0.2806 -1.7316 +36857TIP3 H265964 3.315 11.153 22.608 0.6878 0.2116 1.3802 +36858TIP3 OH265965 6.052 1.736 23.182 -0.1045 0.0516 0.2763 +36858TIP3 H165966 5.964 1.734 23.144 -0.7176 0.1838 1.6575 +36858TIP3 H265967 6.053 1.815 23.236 1.4103 0.9244 -0.9587 +36859TIP3 OH265968 1.364 4.515 1.704 -0.3703 -0.3533 0.2945 +36859TIP3 H165969 1.328 4.555 1.624 1.3602 0.5635 -0.0745 +36859TIP3 H265970 1.307 4.545 1.774 -1.9162 -1.1606 -0.5555 +36860TIP3 OH265971 5.550 9.877 21.694 -0.3181 -0.1369 0.2165 +36860TIP3 H165972 5.578 9.922 21.614 0.2571 -0.6704 0.1114 +36860TIP3 H265973 5.562 9.941 21.764 -1.6310 0.6304 -0.2294 +36861TIP3 OH265974 6.451 3.084 2.073 0.2339 -0.2818 0.5425 +36861TIP3 H165975 6.540 3.051 2.086 -0.4425 -1.6282 2.1138 +36861TIP3 H265976 6.457 3.138 1.994 2.8044 1.0826 1.5381 +36862TIP3 OH265977 6.836 9.048 22.022 0.0263 0.3093 0.1749 +36862TIP3 H165978 6.821 9.043 22.117 -0.2442 2.1373 0.2711 +36862TIP3 H265979 6.931 9.051 22.013 0.0447 1.9943 0.5610 +36863TIP3 OH265980 1.095 1.886 0.327 -0.4586 0.3413 0.1449 +36863TIP3 H165981 1.146 1.954 0.283 0.9907 -0.2887 0.7867 +36863TIP3 H265982 1.154 1.852 0.394 -1.8600 -0.2013 1.1404 +36864TIP3 OH265983 5.704 2.381 20.883 0.2779 -0.3073 0.1697 +36864TIP3 H165984 5.780 2.435 20.904 -0.7257 0.9924 0.5955 +36864TIP3 H265985 5.726 2.341 20.798 1.5509 -0.2299 0.4325 +36865TIP3 OH265986 4.938 6.348 4.218 0.0184 -0.0109 0.1748 +36865TIP3 H165987 4.964 6.257 4.204 -1.9049 -0.6586 0.5320 +36865TIP3 H265988 5.003 6.383 4.279 0.7381 -1.1559 0.0957 +36866TIP3 OH265989 10.180 5.476 2.548 -0.8488 0.1896 -0.0410 +36866TIP3 H165990 10.223 5.484 2.462 1.2444 -0.5250 0.8796 +36866TIP3 H265991 10.087 5.485 2.528 -0.4188 0.3078 -2.3564 +36867TIP3 OH265992 0.857 1.264 21.009 -0.4098 0.4682 -0.0338 +36867TIP3 H165993 0.807 1.206 21.067 -0.8775 0.5359 -0.3661 +36867TIP3 H265994 0.904 1.322 21.069 -0.0145 -0.1816 0.3015 +36868TIP3 OH265995 5.501 5.946 22.828 -0.0472 -0.4320 0.4154 +36868TIP3 H165996 5.449 5.974 22.904 0.6442 -0.1295 0.7876 +36868TIP3 H265997 5.462 5.994 22.754 0.7863 1.1866 0.9658 +36869TIP3 OH265998 3.548 0.239 1.773 0.5764 -0.1370 -0.2845 +36869TIP3 H165999 3.600 0.244 1.693 -0.7890 -0.0347 -1.1783 +36869TIP3 H266000 3.538 0.330 1.800 1.0813 -0.1744 0.0593 +36870TIP3 OH266001 3.800 7.787 19.749 0.0015 0.0216 -0.0588 +36870TIP3 H166002 3.872 7.830 19.794 0.7149 -1.8876 0.7218 +36870TIP3 H266003 3.827 7.787 19.657 1.7492 -1.9285 0.3872 +36871TIP3 OH266004 0.876 3.673 2.301 -0.3574 -0.2294 0.0085 +36871TIP3 H166005 0.937 3.626 2.245 -0.9392 1.6557 -2.3927 +36871TIP3 H266006 0.929 3.743 2.340 -0.7968 1.2833 -1.9195 +36872TIP3 OH266007 10.433 9.112 1.723 -0.1113 0.1333 0.3327 +36872TIP3 H166008 10.397 9.123 1.635 0.7636 0.1191 -0.0416 +36872TIP3 H266009 10.360 9.079 1.775 -1.1007 1.7122 0.0120 +36873TIP3 OH266010 7.121 8.526 22.884 -0.2774 -0.1754 -0.2465 +36873TIP3 H166011 7.180 8.467 22.931 -1.3712 -0.0578 1.3697 +36873TIP3 H266012 7.091 8.588 22.950 -1.7534 0.1225 -1.1376 +36874TIP3 OH266013 10.334 6.426 22.463 0.2180 -0.3209 -0.1304 +36874TIP3 H166014 10.372 6.488 22.401 0.9393 -0.0025 0.5983 +36874TIP3 H266015 10.410 6.389 22.509 -0.1816 -1.8388 -0.6214 +36875TIP3 OH266016 1.872 7.453 2.866 -0.3608 0.7736 0.3810 +36875TIP3 H166017 1.812 7.460 2.792 -0.4530 0.3047 0.4072 +36875TIP3 H266018 1.927 7.532 2.860 -0.6968 0.9918 0.1117 +36876TIP3 OH266019 2.430 4.795 21.117 -0.0997 0.0887 -0.4238 +36876TIP3 H166020 2.506 4.842 21.151 -0.7321 1.3988 -0.7249 +36876TIP3 H266021 2.419 4.830 21.028 0.0990 -1.5176 -1.1175 +36877TIP3 OH266022 6.416 7.605 0.567 0.0786 -0.5420 0.3211 +36877TIP3 H166023 6.356 7.616 0.493 -1.4500 0.9879 1.6918 +36877TIP3 H266024 6.422 7.510 0.578 -3.4137 -0.8436 1.0389 +36878TIP3 OH266025 4.126 5.783 19.495 0.3704 -0.1714 -0.3771 +36878TIP3 H166026 4.108 5.868 19.455 0.5240 -0.6689 -1.5329 +36878TIP3 H266027 4.108 5.719 19.426 2.4394 -0.9539 -0.2567 +36879TIP3 OH266028 0.543 4.877 2.056 0.4413 -0.7498 0.0404 +36879TIP3 H166029 0.454 4.870 2.022 1.2273 -1.6537 -2.0221 +36879TIP3 H266030 0.561 4.790 2.093 -0.0032 -0.1191 1.8337 +36880TIP3 OH266031 5.096 1.668 0.892 0.1275 -0.5693 -0.1143 +36880TIP3 H166032 5.097 1.667 0.797 -1.0526 -1.7453 -0.1384 +36880TIP3 H266033 5.005 1.688 0.915 0.4083 -0.2482 0.7648 +36881TIP3 OH266034 10.367 11.353 20.746 -0.8108 0.0720 -0.1697 +36881TIP3 H166035 10.390 11.422 20.809 0.8099 1.0510 -1.7475 +36881TIP3 H266036 10.452 11.321 20.714 -1.5716 -1.5331 -0.7027 +36882TIP3 OH266037 3.881 0.565 22.892 0.4355 -0.5352 -0.8942 +36882TIP3 H166038 3.790 0.536 22.888 0.7875 -1.9367 0.2641 +36882TIP3 H266039 3.881 0.631 22.962 0.0222 0.7488 -2.0714 +36883TIP3 OH266040 0.587 8.445 20.613 -0.2359 0.3009 -0.0610 +36883TIP3 H166041 0.532 8.521 20.632 1.1122 1.3692 -0.2878 +36883TIP3 H266042 0.625 8.464 20.527 0.0293 -0.6859 -0.1686 +36884TIP3 OH266043 7.698 8.306 20.017 -0.0105 -0.2104 0.1496 +36884TIP3 H166044 7.688 8.250 19.940 -1.2193 -0.7836 0.6902 +36884TIP3 H266045 7.719 8.392 19.981 -1.0889 -0.3413 -0.8706 +36885TIP3 OH266046 2.346 11.229 21.283 0.3262 -0.0962 0.2520 +36885TIP3 H166047 2.309 11.236 21.371 1.4334 0.9503 0.6560 +36885TIP3 H266048 2.270 11.212 21.226 -0.6373 1.0077 1.1693 +36886TIP3 OH266049 1.502 10.889 20.417 -0.0672 -0.1834 0.3210 +36886TIP3 H166050 1.407 10.898 20.430 -0.4501 0.1737 -2.1657 +36886TIP3 H266051 1.524 10.958 20.355 1.9825 0.1588 1.3616 +36887TIP3 OH266052 4.543 1.123 20.206 0.5353 -0.1141 -0.1725 +36887TIP3 H166053 4.603 1.103 20.134 1.1412 -0.5974 0.4649 +36887TIP3 H266054 4.533 1.218 20.203 -1.3230 -0.2714 -2.3890 +36888TIP3 OH266055 5.484 5.299 21.332 0.0157 0.4896 0.6891 +36888TIP3 H166056 5.471 5.335 21.244 -0.1449 2.1292 1.3438 +36888TIP3 H266057 5.471 5.374 21.391 -1.6365 -0.9243 2.2325 +36889TIP3 OH266058 0.506 2.382 20.844 -0.5732 -0.5200 0.4416 +36889TIP3 H166059 0.533 2.293 20.870 1.5618 -0.2389 -0.5918 +36889TIP3 H266060 0.587 2.433 20.847 -1.3054 0.8188 -1.3074 +36890TIP3 OH266061 7.885 3.948 1.987 -0.2061 0.4759 0.0259 +36890TIP3 H166062 7.906 3.961 2.079 1.2738 -2.0816 0.1475 +36890TIP3 H266063 7.970 3.933 1.945 -1.0830 -1.8021 -1.0844 +36891TIP3 OH266064 5.715 7.570 21.207 -0.4449 -0.2987 0.6258 +36891TIP3 H166065 5.743 7.661 21.196 0.1538 -0.7515 -2.2332 +36891TIP3 H266066 5.793 7.525 21.241 0.0235 -0.1760 -0.2634 +36892TIP3 OH266067 2.817 0.427 22.928 0.6141 0.2305 0.2659 +36892TIP3 H166068 2.837 0.519 22.947 -2.5685 1.0326 0.2605 +36892TIP3 H266069 2.844 0.380 23.007 -0.3178 1.6239 1.4835 +36893TIP3 OH266070 7.645 11.000 0.890 0.0009 -0.0213 -0.3943 +36893TIP3 H166071 7.555 11.018 0.916 0.0697 0.4545 -0.4710 +36893TIP3 H266072 7.684 11.087 0.878 0.8123 -0.1900 0.8430 +36894TIP3 OH266073 10.143 4.277 22.267 -0.1079 0.6338 0.5417 +36894TIP3 H166074 10.232 4.292 22.234 0.0132 -0.4765 0.3193 +36894TIP3 H266075 10.155 4.226 22.347 -0.5667 -0.2137 0.0828 +36895TIP3 OH266076 10.983 9.747 0.502 -0.2502 0.0988 0.0005 +36895TIP3 H166077 11.016 9.661 0.477 1.8345 0.3783 1.5313 +36895TIP3 H266078 10.905 9.728 0.554 0.6252 -0.9426 0.9832 +36896TIP3 OH266079 2.781 6.360 3.613 0.1453 -0.7893 0.0218 +36896TIP3 H166080 2.845 6.384 3.547 -0.2823 1.6609 0.3936 +36896TIP3 H266081 2.830 6.360 3.696 -0.4847 2.6777 0.5418 +36897TIP3 OH266082 11.001 5.476 3.585 -0.7405 0.2265 0.4806 +36897TIP3 H166083 10.957 5.557 3.561 0.0752 0.6450 0.3581 +36897TIP3 H266084 11.028 5.489 3.676 0.2693 0.5119 0.1601 +36898TIP3 OH266085 8.243 2.754 2.108 -0.1126 -0.6871 -0.5502 +36898TIP3 H166086 8.211 2.665 2.123 0.3196 -0.7228 0.2082 +36898TIP3 H266087 8.295 2.774 2.186 0.0794 0.1013 -0.8746 +36899TIP3 OH266088 7.784 10.946 22.557 0.1728 -0.2522 0.1870 +36899TIP3 H166089 7.691 10.961 22.575 -0.1632 -1.7549 -0.1925 +36899TIP3 H266090 7.802 10.996 22.478 -0.2372 0.2612 0.4155 +36900TIP3 OH266091 8.413 10.089 2.734 -0.3296 0.8471 0.3987 +36900TIP3 H166092 8.343 10.128 2.787 -0.8941 1.3145 -0.6573 +36900TIP3 H266093 8.418 10.145 2.657 0.4827 0.1820 -0.0443 +36901TIP3 OH266094 8.019 2.439 22.523 0.2790 0.5355 -0.1239 +36901TIP3 H166095 8.078 2.364 22.536 -1.2091 -0.9694 -1.4759 +36901TIP3 H266096 7.996 2.467 22.611 0.2536 -1.1409 0.4428 +36902TIP3 OH266097 4.202 5.863 0.343 -0.2051 0.6961 0.1964 +36902TIP3 H166098 4.251 5.840 0.265 -2.2020 2.2665 -1.6374 +36902TIP3 H266099 4.129 5.802 0.345 -0.0701 0.5412 0.9877 +36903TIP3 OH266100 6.953 9.860 1.097 0.2504 0.0548 0.5934 +36903TIP3 H166101 6.906 9.838 1.178 1.3613 1.8285 1.7970 +36903TIP3 H266102 7.017 9.788 1.087 -0.3633 -0.5454 0.8959 +36904TIP3 OH266103 7.061 5.071 23.454 0.0955 0.9158 0.2139 +36904TIP3 H166104 7.068 5.031 23.368 -1.6837 0.8230 0.0726 +36904TIP3 H266105 7.147 5.059 23.493 0.1599 -1.5180 -0.4917 +36905TIP3 OH266106 0.701 6.430 21.975 0.1219 0.2728 -0.2064 +36905TIP3 H166107 0.677 6.354 22.028 0.2366 1.7095 2.0016 +36905TIP3 H266108 0.627 6.490 21.984 0.7863 1.1481 -0.5117 +36906TIP3 OH266109 8.657 7.228 4.514 0.0096 -0.3483 0.1180 +36906TIP3 H166110 8.664 7.320 4.540 -0.1248 -0.7454 1.6308 +36906TIP3 H266111 8.680 7.228 4.421 -0.4576 1.2820 -0.0321 +36907TIP3 OH266112 4.757 10.721 20.674 -0.2072 -0.3637 0.5167 +36907TIP3 H166113 4.849 10.696 20.679 -0.1312 0.1031 2.9830 +36907TIP3 H266114 4.757 10.808 20.635 0.6049 0.3182 1.9562 +36908TIP3 OH266115 7.039 7.725 22.623 0.4313 0.7969 -0.3286 +36908TIP3 H166116 7.097 7.649 22.632 -2.0995 -1.2341 0.1199 +36908TIP3 H266117 7.049 7.753 22.532 0.9842 -0.4739 -0.6794 +36909TIP3 OH266118 3.186 8.613 21.664 -0.2517 -0.0815 -0.3146 +36909TIP3 H166119 3.230 8.550 21.606 0.4521 0.9519 -0.9428 +36909TIP3 H266120 3.237 8.693 21.654 -0.2406 0.1873 1.6006 +36910TIP3 OH266121 10.094 7.771 3.443 -0.0971 0.5803 -0.7271 +36910TIP3 H166122 10.070 7.863 3.447 -1.8736 0.2127 -1.7781 +36910TIP3 H266123 10.175 7.769 3.393 0.7579 1.6640 0.5624 +36911TIP3 OH266124 10.587 6.676 21.874 0.0939 0.2863 -0.1757 +36911TIP3 H166125 10.594 6.637 21.787 -0.0429 -1.4186 0.5359 +36911TIP3 H266126 10.651 6.628 21.927 0.0933 1.2205 0.7046 +36912TIP3 OH266127 11.266 0.786 0.023 0.4468 -0.2348 -0.3961 +36912TIP3 H166128 11.218 0.851 0.074 0.6125 0.4024 -1.0354 +36912TIP3 H266129 11.282 0.714 0.084 -1.0489 -0.3368 -0.0757 +36913TIP3 OH266130 8.242 9.462 20.671 -0.0200 -0.1631 0.1718 +36913TIP3 H166131 8.274 9.380 20.634 -1.3685 -1.4468 1.7388 +36913TIP3 H266132 8.150 9.446 20.691 -0.4743 1.9146 0.0666 +36914TIP3 OH266133 8.482 1.284 0.655 0.1350 -0.7590 0.1641 +36914TIP3 H166134 8.575 1.262 0.641 0.4061 -0.0017 0.7072 +36914TIP3 H266135 8.469 1.364 0.605 0.2516 0.1316 1.5174 +36915TIP3 OH266136 9.395 10.954 2.228 -0.4919 -0.2298 -0.2884 +36915TIP3 H166137 9.312 10.908 2.233 -1.6447 1.8592 1.9830 +36915TIP3 H266138 9.447 10.903 2.166 -2.3500 -3.3372 0.4824 +36916TIP3 OH266139 8.223 7.721 0.891 0.2060 -0.0231 0.6566 +36916TIP3 H166140 8.238 7.785 0.960 0.2527 -0.5593 1.1529 +36916TIP3 H266141 8.310 7.691 0.865 0.1512 -0.7711 1.2844 +36917TIP3 OH266142 0.683 10.749 21.569 -0.2653 -0.0119 -0.4498 +36917TIP3 H166143 0.595 10.722 21.594 -0.6581 1.7012 0.1663 +36917TIP3 H266144 0.705 10.693 21.494 -1.1797 -1.6174 0.4348 +36918TIP3 OH266145 3.336 4.291 22.441 0.4380 -0.5029 -0.1435 +36918TIP3 H166146 3.407 4.228 22.452 1.6668 0.5092 -1.7743 +36918TIP3 H266147 3.342 4.349 22.517 0.6727 -1.0652 0.2673 +36919TIP3 OH266148 2.449 6.584 20.138 -0.4379 -0.2628 -0.0544 +36919TIP3 H166149 2.421 6.584 20.046 -1.4387 -1.3950 0.2248 +36919TIP3 H266150 2.536 6.623 20.136 -0.7375 0.4313 -1.3868 +36920TIP3 OH266151 0.678 8.763 23.351 -1.1210 0.5390 0.2083 +36920TIP3 H166152 0.615 8.713 23.298 1.2035 0.0390 -2.3399 +36920TIP3 H266153 0.753 8.705 23.359 -0.2860 1.7541 1.6424 +36921TIP3 OH266154 6.195 10.638 20.128 -0.4525 -0.5176 -0.0001 +36921TIP3 H166155 6.164 10.716 20.175 -0.1774 1.5066 -2.8718 +36921TIP3 H266156 6.123 10.575 20.136 -2.0716 1.2216 -0.1689 +36922TIP3 OH266157 5.785 5.175 2.142 -0.3434 0.1062 -0.6035 +36922TIP3 H166158 5.859 5.234 2.151 -0.4896 0.5387 -1.9480 +36922TIP3 H266159 5.824 5.088 2.132 0.0277 0.3933 -1.8034 +36923TIP3 OH266160 3.265 3.446 2.143 -0.1930 -0.0484 -0.2298 +36923TIP3 H166161 3.352 3.408 2.159 -0.4352 -0.3544 0.4085 +36923TIP3 H266162 3.281 3.516 2.080 0.6196 0.3063 0.3458 +36924TIP3 OH266163 9.985 11.371 2.703 -0.3045 0.0071 0.1577 +36924TIP3 H166164 10.025 11.391 2.619 2.0326 1.1570 1.4523 +36924TIP3 H266165 9.977 11.455 2.747 0.5673 -0.7782 1.9182 +36925TIP3 OH266166 10.462 6.834 21.619 0.2983 0.3095 0.2128 +36925TIP3 H166167 10.389 6.788 21.578 0.6503 0.4027 -0.5336 +36925TIP3 H266168 10.533 6.829 21.555 0.6438 1.0598 0.5191 +36926TIP3 OH266169 6.115 6.655 21.048 -0.1972 -0.2142 -0.0590 +36926TIP3 H166170 6.097 6.587 20.984 -0.3210 -1.5129 1.3014 +36926TIP3 H266171 6.174 6.715 21.004 0.2806 -1.4449 -1.1503 +36927TIP3 OH266172 0.273 5.841 19.817 -0.1962 -0.4363 0.1620 +36927TIP3 H166173 0.265 5.932 19.847 1.6296 -0.6682 1.5225 +36927TIP3 H266174 0.191 5.800 19.844 -1.1571 0.8231 -0.6861 +36928TIP3 OH266175 3.494 1.006 19.698 -0.5585 0.4173 -0.2721 +36928TIP3 H166176 3.471 1.098 19.698 1.0309 0.8908 1.4054 +36928TIP3 H266177 3.589 1.005 19.688 -0.4130 -0.9518 0.8563 +36929TIP3 OH266178 2.351 5.171 1.744 -0.1627 -0.3603 -0.2474 +36929TIP3 H166179 2.425 5.227 1.721 0.0687 -0.0854 1.0891 +36929TIP3 H266180 2.275 5.215 1.705 0.4007 -0.8267 -1.9134 +36930TIP3 OH266181 1.954 11.598 1.682 -0.1187 0.0202 0.3805 +36930TIP3 H166182 1.895 11.525 1.700 -0.5399 0.4795 0.9253 +36930TIP3 H266183 1.942 11.617 1.589 0.4188 -0.9620 0.0952 +36931TIP3 OH266184 2.945 5.917 23.369 -0.4240 0.2836 0.4281 +36931TIP3 H166185 2.891 5.981 23.415 -1.3918 -0.4624 0.3616 +36931TIP3 H266186 2.948 5.949 23.279 -0.0300 0.7801 0.6085 + 21LEU N66187 9.789 2.507 16.221 0.7791 0.1743 -0.4025 + 21LEU HT166188 9.790 2.483 16.322 0.1156 4.7741 0.9107 + 21LEU HT266189 9.731 2.442 16.165 0.2991 0.8378 -0.6900 + 21LEU HT366190 9.757 2.605 16.213 -0.6612 0.1120 2.9505 + 21LEU CA66191 9.930 2.486 16.181 0.6055 0.0972 -0.0447 + 21LEU HA66192 9.948 2.561 16.106 0.0574 0.5370 0.2528 + 21LEU CB66193 10.014 2.497 16.310 -0.4232 -0.8095 -0.1732 + 21LEU HB166194 10.121 2.480 16.286 -0.6468 0.4652 -2.4052 + 21LEU HB266195 9.991 2.413 16.379 -0.2662 1.3086 2.5957 + 21LEU CG66196 10.017 2.631 16.390 -0.1459 0.1564 0.9489 + 21LEU HG66197 9.919 2.681 16.376 -0.5987 -1.3041 -1.6740 + 21LEU CD166198 10.025 2.597 16.542 0.4848 -0.3716 -0.7275 + 21LEU HD1166199 10.011 2.692 16.598 2.6597 0.0388 -0.7839 + 21LEU HD1266200 10.130 2.564 16.557 -0.1292 -1.7771 0.6750 + 21LEU HD1366201 9.957 2.517 16.578 -1.3187 1.4738 0.1668 + 21LEU CD266202 10.128 2.727 16.347 1.0119 0.1515 0.4764 + 21LEU HD2166203 10.224 2.671 16.353 1.1132 0.1895 -0.5550 + 21LEU HD2266204 10.127 2.825 16.398 -2.7997 0.4714 0.0448 + 21LEU HD2366205 10.120 2.764 16.242 -0.1513 1.1708 0.9084 + 21LEU C66206 9.957 2.354 16.115 0.4725 0.2997 0.6859 + 21LEU O66207 9.923 2.252 16.175 0.1761 -0.3832 0.0900 + 22GLY N66208 10.024 2.340 15.999 -0.3882 -0.1075 -0.1400 + 22GLY HN66209 10.059 2.425 15.962 0.7460 0.7951 2.7570 + 22GLY CA66210 10.052 2.217 15.921 -0.0055 0.1874 0.4417 + 22GLY HA166211 10.112 2.154 15.985 -0.7946 0.8432 1.8818 + 22GLY HA266212 10.100 2.244 15.829 -1.0577 -1.4750 -0.6629 + 22GLY C66213 9.938 2.128 15.873 0.0109 0.0691 -0.4766 + 22GLY O66214 9.815 2.151 15.883 -0.8021 -0.1069 -0.0487 + 23LEU N66215 9.985 2.027 15.798 -0.5113 0.2458 0.3455 + 23LEU HN66216 10.083 2.011 15.785 -0.7130 -0.4930 -0.3727 + 23LEU CA66217 9.910 1.936 15.712 0.3705 -0.0706 -0.2420 + 23LEU HA66218 9.851 2.007 15.655 0.8983 -0.1714 -0.9311 + 23LEU CB66219 9.996 1.846 15.622 0.3287 -0.0992 0.0798 + 23LEU HB166220 10.057 1.773 15.680 1.0969 -0.3889 -1.0862 + 23LEU HB266221 10.065 1.921 15.579 -0.9038 -0.1757 -2.1442 + 23LEU CG66222 9.922 1.769 15.509 0.2313 -0.2150 0.5937 + 23LEU HG66223 9.838 1.708 15.547 -1.9455 -0.0127 -3.3526 + 23LEU CD166224 9.876 1.867 15.398 0.1708 -0.1728 0.4275 + 23LEU HD1166225 9.814 1.811 15.326 1.8092 -2.2984 0.5421 + 23LEU HD1266226 9.960 1.911 15.341 0.3328 -1.2042 -0.1578 + 23LEU HD1366227 9.815 1.942 15.453 0.4917 -0.6129 1.4260 + 23LEU CD266228 10.026 1.681 15.447 0.3642 -0.6663 -0.5025 + 23LEU HD2166229 10.112 1.743 15.414 -0.4128 1.1832 0.8040 + 23LEU HD2266230 9.990 1.644 15.349 -1.1799 -0.8050 0.0884 + 23LEU HD2366231 10.051 1.592 15.510 1.0460 -0.1940 -0.0930 + 23LEU C66232 9.831 1.847 15.808 0.6493 0.4172 0.1963 + 23LEU O66233 9.883 1.781 15.901 0.1408 -0.5036 0.1991 + 24GLU N66234 9.700 1.832 15.790 0.1447 0.1090 0.1855 + 24GLU HN66235 9.657 1.879 15.713 1.1503 1.0042 0.1298 + 24GLU CA66236 9.617 1.762 15.886 -1.7057 -0.2905 -0.0175 + 24GLU HA66237 9.668 1.747 15.980 0.9858 -0.1470 -1.3687 + 24GLU CB66238 9.496 1.849 15.924 0.0253 0.4182 0.2675 + 24GLU HB166239 9.425 1.789 15.985 0.1671 -1.8424 -1.6225 + 24GLU HB266240 9.450 1.888 15.831 0.2235 0.7842 0.3235 + 24GLU CG66241 9.534 1.970 16.020 -1.0757 0.4951 -0.5119 + 24GLU HG166242 9.603 2.037 15.965 2.0253 -1.9536 0.0349 + 24GLU HG266243 9.575 1.942 16.120 1.7168 -0.6279 -1.8541 + 24GLU CD66244 9.408 2.048 16.052 1.0534 0.2084 -0.9876 + 24GLU OE166245 9.396 2.171 16.013 0.2733 0.0458 -0.0983 + 24GLU OE266246 9.315 1.993 16.114 -0.4875 0.0803 0.1872 + 24GLU C66247 9.572 1.626 15.829 0.3781 -0.2588 0.0543 + 24GLU O66248 9.572 1.609 15.708 -0.2379 -0.0038 -0.9148 + 25ASP N66249 9.545 1.519 15.905 -0.2224 0.7230 -0.3408 + 25ASP HN66250 9.540 1.531 16.004 1.7893 -0.1125 -0.1066 + 25ASP CA66251 9.509 1.383 15.860 -0.3297 -0.2103 -0.5775 + 25ASP HA66252 9.501 1.381 15.752 -2.0627 -2.0987 -0.4632 + 25ASP CB66253 9.614 1.281 15.917 0.4835 -0.3061 0.1605 + 25ASP HB166254 9.621 1.320 16.020 -0.4276 2.8575 -0.8421 + 25ASP HB266255 9.714 1.285 15.868 0.4153 -1.2558 -0.0824 + 25ASP CG66256 9.565 1.138 15.887 -0.3068 -0.9733 -0.7682 + 25ASP OD166257 9.489 1.102 15.791 -0.3854 0.4517 -0.0267 + 25ASP OD266258 9.615 1.044 15.959 -0.2458 0.6840 0.2532 + 25ASP C66259 9.366 1.350 15.918 -0.0410 -0.0844 0.1105 + 25ASP O66260 9.356 1.320 16.038 -0.6701 -0.0518 0.6178 + 26LEU N66261 9.255 1.335 15.837 0.4430 -0.3241 0.0214 + 26LEU HN66262 9.266 1.359 15.741 -2.5422 2.1169 0.1457 + 26LEU CA66263 9.115 1.303 15.879 0.3848 -0.4879 0.4526 + 26LEU HA66264 9.080 1.386 15.938 -0.3313 -0.9190 0.6467 + 26LEU CB66265 9.027 1.307 15.751 -0.7508 0.1562 0.2715 + 26LEU HB166266 9.067 1.231 15.681 -0.5422 -1.8539 2.4342 + 26LEU HB266267 9.033 1.404 15.697 -0.7063 -1.3375 -2.6079 + 26LEU CG66268 8.881 1.279 15.772 -0.1623 -0.5917 -0.4187 + 26LEU HG66269 8.871 1.171 15.796 2.4262 -0.7196 0.3893 + 26LEU CD166270 8.820 1.370 15.885 0.3597 0.2632 0.5966 + 26LEU HD1166271 8.842 1.472 15.848 -1.2913 -0.5483 -3.0708 + 26LEU HD1266272 8.856 1.345 15.987 0.3669 -2.3879 0.0249 + 26LEU HD1366273 8.710 1.356 15.877 0.5623 -2.0532 1.1033 + 26LEU CD266274 8.805 1.307 15.639 -0.0789 0.2223 0.4329 + 26LEU HD2166275 8.697 1.290 15.658 -0.2525 1.4618 0.6485 + 26LEU HD2266276 8.833 1.239 15.556 -0.5113 0.6216 -0.0499 + 26LEU HD2366277 8.804 1.416 15.616 -0.8011 0.1115 -0.1084 + 26LEU C66278 9.100 1.180 15.955 -0.4383 0.0046 0.2496 + 26LEU O66279 9.019 1.166 16.049 0.2665 0.1710 0.2461 + 27LEU N66280 9.171 1.075 15.914 0.1002 0.1090 0.0339 + 27LEU HN66281 9.227 1.080 15.832 -0.3074 3.0345 -0.1988 + 27LEU CA66282 9.176 0.948 15.982 0.3888 -0.1546 -0.1316 + 27LEU HA66283 9.074 0.911 15.988 0.8272 -1.5687 -1.0383 + 27LEU CB66284 9.277 0.851 15.903 -0.0052 -0.1508 0.4208 + 27LEU HB166285 9.296 0.762 15.967 1.2081 1.3218 2.2530 + 27LEU HB266286 9.375 0.904 15.905 -1.5225 2.8447 3.1332 + 27LEU CG66287 9.238 0.822 15.762 -0.4706 -0.1238 -0.1693 + 27LEU HG66288 9.238 0.914 15.700 -3.9348 -0.7774 -1.3821 + 27LEU CD166289 9.325 0.715 15.696 -0.5974 0.7305 -0.0190 + 27LEU HD1166290 9.308 0.718 15.586 0.4817 -1.1442 -0.2798 + 27LEU HD1266291 9.307 0.615 15.742 -0.1636 0.4414 -0.4652 + 27LEU HD1366292 9.428 0.747 15.722 -1.6579 3.5491 1.0926 + 27LEU CD266293 9.099 0.764 15.761 -0.2975 -0.3927 0.3703 + 27LEU HD2166294 9.094 0.674 15.825 -0.2360 -0.2682 0.5544 + 27LEU HD2266295 9.088 0.730 15.656 2.2749 0.5330 -0.2879 + 27LEU HD2366296 9.028 0.844 15.792 -1.5511 -0.3040 -2.3916 + 27LEU C66297 9.224 0.967 16.125 0.9196 0.4154 0.2022 + 27LEU O66298 9.154 0.918 16.216 -0.0482 0.1972 -0.4432 + 28SER N66299 9.332 1.045 16.150 0.2550 -1.0397 -0.2140 + 28SER HN66300 9.374 1.092 16.072 -2.0925 -1.0983 -1.6222 + 28SER CA66301 9.385 1.079 16.278 0.1025 0.1150 0.1704 + 28SER HA66302 9.413 0.984 16.322 0.6827 0.6579 1.0053 + 28SER CB66303 9.511 1.162 16.275 -0.4524 0.1327 -0.0271 + 28SER HB166304 9.542 1.198 16.376 3.1200 -1.5018 -0.3857 + 28SER HB266305 9.486 1.250 16.212 1.5601 -0.3977 -1.6801 + 28SER OG66306 9.624 1.088 16.234 0.1129 -0.3797 0.5202 + 28SER HG166307 9.619 1.046 16.147 2.6304 -0.1854 0.1936 + 28SER C66308 9.290 1.157 16.367 0.3236 0.2894 0.5865 + 28SER O66309 9.277 1.140 16.491 0.8473 0.5796 -0.6574 + 29LEU N66310 9.234 1.259 16.302 -0.0351 -0.5496 0.3204 + 29LEU HN66311 9.257 1.277 16.207 1.0272 3.1951 1.1205 + 29LEU CA66312 9.144 1.354 16.355 0.6661 0.4576 -0.1046 + 29LEU HA66313 9.179 1.404 16.444 1.3327 -1.6279 0.8730 + 29LEU CB66314 9.130 1.459 16.241 -0.5209 0.5270 0.1419 + 29LEU HB166315 9.088 1.414 16.149 -2.3463 2.3695 -0.0093 + 29LEU HB266316 9.231 1.499 16.220 -0.1214 -0.2867 0.4819 + 29LEU CG66317 9.035 1.579 16.263 -0.8298 0.6816 -0.0710 + 29LEU HG66318 8.931 1.544 16.246 -0.4463 -0.9183 0.6991 + 29LEU CD166319 9.049 1.638 16.402 0.0074 0.1638 0.4726 + 29LEU HD1166320 9.147 1.686 16.426 1.3294 -1.9031 -0.5124 + 29LEU HD1266321 9.023 1.560 16.476 -0.3943 -1.9906 -1.8004 + 29LEU HD1366322 8.969 1.715 16.413 -0.7401 -0.5241 -0.0410 + 29LEU CD266323 9.066 1.690 16.155 0.1919 0.7482 -0.6919 + 29LEU HD2166324 9.106 1.645 16.062 -0.1589 -1.1552 0.0393 + 29LEU HD2266325 9.136 1.762 16.203 -0.3365 1.1891 -0.5677 + 29LEU HD2366326 8.973 1.750 16.137 0.4104 1.8613 1.5736 + 29LEU C66327 9.015 1.288 16.400 0.3219 0.1963 -0.2363 + 29LEU O66328 8.968 1.320 16.509 0.5866 0.0690 0.6465 + 30THR N66329 8.958 1.199 16.316 0.3844 0.4727 0.6879 + 30THR HN66330 9.002 1.173 16.230 -2.1684 0.1730 -0.6370 + 30THR CA66331 8.837 1.125 16.356 -0.3209 -0.2472 -0.3588 + 30THR HA66332 8.762 1.194 16.394 0.4681 1.3590 -1.5856 + 30THR CB66333 8.766 1.049 16.237 -0.9727 0.2168 -0.2129 + 30THR HB66334 8.842 0.980 16.194 -1.8601 -1.3608 0.6712 + 30THR OG166335 8.727 1.142 16.134 0.2369 -0.1781 -0.2233 + 30THR HG166336 8.795 1.135 16.068 0.4252 0.1522 -0.0656 + 30THR CG266337 8.652 0.957 16.286 -0.2743 -0.0255 -0.0121 + 30THR HG2166338 8.582 0.930 16.204 -1.9242 -3.1047 2.2278 + 30THR HG2266339 8.587 1.012 16.357 -0.6923 0.9688 -1.1289 + 30THR HG2366340 8.689 0.866 16.338 -0.5375 0.7501 1.5777 + 30THR C66341 8.862 1.036 16.477 0.3122 -0.0157 0.3625 + 30THR O66342 8.781 1.029 16.568 0.1011 0.4073 0.0225 + 31VAL N66343 8.975 0.963 16.479 0.2285 0.0667 -0.9741 + 31VAL HN66344 9.042 0.973 16.406 -2.1939 -1.9563 -3.6739 + 31VAL CA66345 9.011 0.871 16.590 -0.4283 0.1420 0.3355 + 31VAL HA66346 8.928 0.802 16.599 1.0126 -2.0558 -1.8706 + 31VAL CB66347 9.131 0.777 16.563 0.0361 -0.3093 0.0066 + 31VAL HB66348 9.211 0.836 16.514 2.6233 -2.5247 1.2857 + 31VAL CG166349 9.186 0.708 16.691 0.6367 -0.4318 0.0074 + 31VAL HG1166350 9.104 0.650 16.740 0.6282 0.7306 1.4273 + 31VAL HG1266351 9.234 0.772 16.768 1.1009 0.7976 -1.2633 + 31VAL HG1366352 9.259 0.636 16.648 0.1076 -0.2842 -1.1805 + 31VAL CG266353 9.077 0.657 16.471 0.0090 0.0620 -0.2688 + 31VAL HG2166354 9.053 0.688 16.367 1.1689 0.1914 -0.5126 + 31VAL HG2266355 8.989 0.602 16.511 -1.2866 -0.5339 -3.6042 + 31VAL HG2366356 9.162 0.587 16.455 0.9349 1.0160 0.3273 + 31VAL C66357 9.027 0.950 16.720 -0.2368 -0.2909 -0.3914 + 31VAL O66358 8.976 0.915 16.827 -0.5074 -0.4120 0.4611 + 32TRP N66359 9.096 1.065 16.721 0.5974 0.0867 0.2222 + 32TRP HN66360 9.134 1.090 16.633 0.0529 -3.4897 -1.1665 + 32TRP CA66361 9.085 1.151 16.835 -0.2577 0.4866 -0.3752 + 32TRP HA66362 9.128 1.096 16.917 0.8225 -0.4115 -1.5016 + 32TRP CB66363 9.168 1.280 16.809 -0.6348 0.0707 0.1111 + 32TRP HB166364 9.129 1.325 16.715 -2.4973 -1.0129 0.3338 + 32TRP HB266365 9.273 1.246 16.798 -0.2860 1.1828 -0.1175 + 32TRP CG66366 9.164 1.399 16.906 0.9867 -0.0371 -0.4040 + 32TRP CD166367 9.194 1.397 17.043 -0.2607 0.2694 -0.4724 + 32TRP HD166368 9.239 1.315 17.096 -1.1169 0.1389 0.0615 + 32TRP NE166369 9.182 1.520 17.092 0.4936 -0.4519 0.1797 + 32TRP HE166370 9.184 1.550 17.185 -1.5526 0.1993 0.0658 + 32TRP CE266371 9.144 1.608 17.001 -0.0613 -0.6249 0.5571 + 32TRP CD266372 9.124 1.539 16.874 0.4821 0.6090 -0.3543 + 32TRP CE366373 9.076 1.609 16.766 0.4890 -0.5059 -0.5978 + 32TRP HE366374 9.064 1.560 16.670 0.4287 -0.1408 -0.7745 + 32TRP CZ366375 9.044 1.746 16.782 -0.1220 -0.3987 -0.2891 + 32TRP HZ366376 8.993 1.794 16.699 0.5331 -0.6113 -0.8304 + 32TRP CZ266377 9.111 1.744 17.012 -0.6641 0.5893 -0.1016 + 32TRP HZ266378 9.120 1.800 17.103 0.6347 1.1954 -0.5713 + 32TRP CH266379 9.065 1.812 16.904 -0.2649 0.4648 0.1261 + 32TRP HH266380 9.035 1.915 16.919 2.0320 1.1017 0.7747 + 32TRP C66381 8.951 1.204 16.877 0.1695 0.5976 -0.3067 + 32TRP O66382 8.918 1.192 16.996 -0.0709 0.2363 -0.6252 + 33ARG N66383 8.868 1.241 16.781 -0.3675 -0.0957 -0.2621 + 33ARG HN66384 8.895 1.269 16.689 -2.0059 0.2343 -0.6726 + 33ARG CA66385 8.729 1.271 16.818 0.4547 0.1458 0.3606 + 33ARG HA66386 8.726 1.347 16.894 2.1629 1.6761 -1.0065 + 33ARG CB66387 8.659 1.324 16.686 0.2600 0.4422 -0.1578 + 33ARG HB166388 8.551 1.323 16.708 0.5759 1.1837 1.6121 + 33ARG HB266389 8.683 1.254 16.603 -1.1052 -0.1076 -0.1031 + 33ARG CG66390 8.705 1.473 16.649 -0.0284 -0.4369 -0.0654 + 33ARG HG166391 8.814 1.480 16.669 -0.1718 -0.0933 0.6113 + 33ARG HG266392 8.658 1.537 16.726 -0.0116 -0.3030 -0.1652 + 33ARG CD66393 8.657 1.532 16.513 0.3859 -0.1035 -0.3203 + 33ARG HD166394 8.551 1.503 16.491 -0.5192 1.7862 1.2605 + 33ARG HD266395 8.711 1.486 16.428 -0.2294 -0.9477 -0.2714 + 33ARG NE66396 8.671 1.677 16.512 0.1994 0.2044 -0.2420 + 33ARG HE66397 8.652 1.735 16.592 -1.0330 -0.9451 0.3291 + 33ARG CZ66398 8.668 1.740 16.395 -0.4090 -0.2755 0.0877 + 33ARG NH166399 8.655 1.872 16.386 0.6137 -0.1247 -0.6483 + 33ARG HH1166400 8.666 1.922 16.471 -2.0641 -1.8418 0.8587 + 33ARG HH1266401 8.682 1.915 16.300 1.3370 3.6501 1.2574 + 33ARG NH266402 8.679 1.675 16.280 -0.1071 0.3655 -0.3208 + 33ARG HH2166403 8.682 1.575 16.275 1.7301 0.3604 0.2162 + 33ARG HH2266404 8.670 1.720 16.191 -1.1941 -2.8888 -2.0387 + 33ARG C66405 8.642 1.162 16.885 -0.1435 0.3200 -0.7719 + 33ARG O66406 8.574 1.177 16.990 -0.0809 -0.4301 0.4108 + 34ALA N66407 8.658 1.042 16.833 -0.0540 -0.2547 -0.7634 + 34ALA HN66408 8.711 1.034 16.749 -0.3241 0.0308 -0.9604 + 34ALA CA66409 8.599 0.923 16.884 0.1101 0.3953 0.4716 + 34ALA HA66410 8.493 0.938 16.896 0.2605 1.1571 0.8840 + 34ALA CB66411 8.638 0.815 16.776 0.2675 -0.5803 -0.4511 + 34ALA HB166412 8.612 0.854 16.675 -1.1174 0.5615 0.3185 + 34ALA HB266413 8.592 0.720 16.808 -0.9472 -0.2208 -1.0793 + 34ALA HB366414 8.749 0.808 16.777 0.2768 -1.1142 -2.0286 + 34ALA C66415 8.648 0.885 17.024 0.5386 -0.1219 -1.2048 + 34ALA O66416 8.572 0.843 17.108 0.9585 -0.3083 -0.2872 + 35SER N66417 8.780 0.899 17.046 -0.6591 -0.5897 -0.4906 + 35SER HN66418 8.833 0.924 16.966 0.2581 -1.4336 -0.1722 + 35SER CA66419 8.863 0.873 17.166 0.7317 -0.3127 -0.2320 + 35SER HA66420 8.833 0.774 17.197 0.4695 -0.0124 0.5096 + 35SER CB66421 9.014 0.875 17.136 0.4816 0.1548 0.4468 + 35SER HB166422 9.056 0.857 17.237 0.5139 -0.0268 0.4009 + 35SER HB266423 9.045 0.977 17.104 0.6055 0.0038 0.0703 + 35SER OG66424 9.054 0.781 17.034 -0.1235 0.0038 0.4855 + 35SER HG166425 9.020 0.812 16.950 1.1759 -0.7225 -0.3534 + 35SER C66426 8.819 0.962 17.277 0.0791 -0.0943 -0.5231 + 35SER O66427 8.808 0.923 17.391 0.1399 0.3876 -0.7294 + 36VAL N66428 8.797 1.093 17.248 0.4774 0.6149 -0.4107 + 36VAL HN66429 8.822 1.129 17.158 0.1879 0.6097 -0.4943 + 36VAL CA66430 8.747 1.194 17.339 0.5336 0.0817 -0.2586 + 36VAL HA66431 8.810 1.191 17.427 0.8519 1.9260 -0.3855 + 36VAL CB66432 8.753 1.336 17.294 0.3137 -0.0685 0.7420 + 36VAL HB66433 8.708 1.352 17.194 2.1815 -0.3173 -0.1798 + 36VAL CG166434 8.691 1.440 17.390 -0.4060 0.9430 -0.9386 + 36VAL HG1166435 8.743 1.535 17.364 1.1707 0.6439 0.8949 + 36VAL HG1266436 8.728 1.409 17.489 -1.1152 0.9383 -0.6714 + 36VAL HG1366437 8.581 1.431 17.377 -0.6455 0.0799 1.2710 + 36VAL CG266438 8.898 1.376 17.264 -0.2665 0.1855 0.2785 + 36VAL HG2166439 8.948 1.399 17.361 -1.1067 -0.2966 0.8325 + 36VAL HG2266440 8.904 1.468 17.201 2.7749 0.8132 1.3110 + 36VAL HG2366441 8.950 1.296 17.209 -1.7991 -1.0511 0.5599 + 36VAL C66442 8.604 1.172 17.379 -0.0721 -1.0025 0.2331 + 36VAL O66443 8.568 1.173 17.496 -0.2555 0.8265 0.2003 + 37ALA N66444 8.522 1.142 17.276 0.1515 0.2058 -0.2941 + 37ALA HN66445 8.549 1.133 17.181 -0.4912 -2.3398 -0.3046 + 37ALA CA66446 8.384 1.111 17.307 -0.4676 -0.2799 -0.7571 + 37ALA HA66447 8.342 1.199 17.352 0.6508 -0.1229 0.0357 + 37ALA CB66448 8.308 1.084 17.180 0.4008 -0.3851 -0.5505 + 37ALA HB166449 8.356 0.997 17.129 2.0564 1.1953 -1.8293 + 37ALA HB266450 8.336 1.161 17.105 -0.5618 1.3247 0.7910 + 37ALA HB366451 8.200 1.062 17.192 0.2759 0.8147 0.8350 + 37ALA C66452 8.370 0.989 17.405 0.0796 -0.5235 0.4308 + 37ALA O66453 8.313 0.998 17.514 0.0138 -0.0061 -0.7691 + 38GLU N66454 8.440 0.872 17.373 -0.0741 -0.3958 -0.2562 + 38GLU HN66455 8.488 0.868 17.286 0.4204 1.6915 -0.1363 + 38GLU CA66456 8.453 0.752 17.459 -0.0724 -0.4142 0.2601 + 38GLU HA66457 8.363 0.693 17.468 0.8488 -2.0630 -0.8732 + 38GLU CB66458 8.553 0.653 17.388 -0.4666 0.4120 0.1228 + 38GLU HB166459 8.593 0.583 17.464 0.7578 0.0080 -0.8747 + 38GLU HB266460 8.636 0.714 17.348 0.6279 1.1636 3.2259 + 38GLU CG66461 8.476 0.573 17.287 -0.3259 -0.2819 0.4358 + 38GLU HG166462 8.544 0.511 17.225 -0.0501 0.8073 -0.3794 + 38GLU HG266463 8.431 0.651 17.221 -0.9126 0.5029 1.7183 + 38GLU CD66464 8.360 0.490 17.331 0.7669 -0.7366 0.2244 + 38GLU OE166465 8.246 0.498 17.281 0.3255 0.6482 0.0136 + 38GLU OE266466 8.372 0.416 17.433 0.1633 -0.3021 -0.0754 + 38GLU C66467 8.504 0.791 17.597 -0.4083 -0.6439 0.2502 + 38GLU O66468 8.449 0.758 17.703 -0.5920 0.3262 -0.1047 + 39LEU N66469 8.613 0.872 17.605 0.6304 -0.0687 -0.7197 + 39LEU HN66470 8.668 0.903 17.528 0.9236 0.0917 -0.4494 + 39LEU CA66471 8.670 0.925 17.732 0.4247 -0.0753 0.1509 + 39LEU HA66472 8.686 0.834 17.788 0.5977 1.1474 2.1839 + 39LEU CB66473 8.811 0.982 17.715 0.4097 -0.2165 -0.6064 + 39LEU HB166474 8.834 1.042 17.624 -0.3029 1.7925 0.4744 + 39LEU HB266475 8.873 0.890 17.704 -1.3933 -1.4500 -0.8013 + 39LEU CG66476 8.880 1.061 17.827 -0.1634 0.2710 0.3319 + 39LEU HG66477 8.851 1.004 17.918 0.7970 -1.8026 -0.5916 + 39LEU CD166478 9.032 1.049 17.820 -0.4329 0.1583 0.0463 + 39LEU HD1166479 9.092 1.107 17.893 1.0177 0.9716 -1.6991 + 39LEU HD1266480 9.072 1.088 17.724 -3.7065 2.4293 -0.5183 + 39LEU HD1366481 9.060 0.941 17.815 2.2564 0.6827 1.5235 + 39LEU CD266482 8.848 1.205 17.838 0.1594 -0.8382 0.2613 + 39LEU HD2166483 8.839 1.265 17.745 -1.8515 0.3027 1.1169 + 39LEU HD2266484 8.918 1.261 17.904 -2.2948 0.7130 1.7153 + 39LEU HD2366485 8.755 1.229 17.893 -0.0061 -0.0536 -0.3487 + 39LEU C66486 8.579 1.013 17.810 -0.5676 1.1257 0.4116 + 39LEU O66487 8.573 1.001 17.933 -0.2071 -0.6611 -0.0890 + 40LEU N66488 8.506 1.105 17.744 -0.5062 -0.8102 -0.0223 + 40LEU HN66489 8.504 1.102 17.645 -4.4330 -1.9977 -0.0969 + 40LEU CA66490 8.408 1.179 17.818 0.1362 0.6910 0.3943 + 40LEU HA66491 8.452 1.223 17.906 -0.8205 -0.9903 1.7793 + 40LEU CB66492 8.356 1.285 17.720 -0.2527 -0.4804 -0.0906 + 40LEU HB166493 8.314 1.228 17.635 -1.6882 -0.6463 0.7049 + 40LEU HB266494 8.441 1.350 17.690 -0.6664 -0.3449 -1.0079 + 40LEU CG66495 8.250 1.385 17.776 0.7492 0.5731 -0.2725 + 40LEU HG66496 8.164 1.317 17.789 1.4530 -0.8153 -2.3844 + 40LEU CD166497 8.306 1.448 17.909 -0.4584 -0.3264 -0.1710 + 40LEU HD1166498 8.416 1.466 17.910 -0.1217 -2.1933 0.3791 + 40LEU HD1266499 8.291 1.381 17.997 -0.3353 2.3592 2.0446 + 40LEU HD1366500 8.259 1.546 17.932 0.3561 0.0518 -0.0738 + 40LEU CD266501 8.201 1.473 17.661 -0.2315 0.7582 -0.0562 + 40LEU HD2166502 8.173 1.405 17.578 1.7582 2.7211 -2.4712 + 40LEU HD2266503 8.287 1.534 17.625 0.8508 -0.7054 -0.0269 + 40LEU HD2366504 8.123 1.537 17.707 0.7721 1.7460 0.3050 + 40LEU C66505 8.300 1.090 17.881 1.0227 0.1907 -0.1963 + 40LEU O66506 8.273 1.105 18.000 0.1087 0.1575 0.6169 + 41GLY N66507 8.239 1.000 17.797 0.2283 -0.2644 -0.0801 + 41GLY HN66508 8.258 0.999 17.699 -3.3325 0.9650 -0.9409 + 41GLY CA66509 8.123 0.922 17.830 0.3995 -0.1134 -0.1188 + 41GLY HA166510 8.085 0.872 17.742 -2.3327 2.3592 -0.5161 + 41GLY HA266511 8.046 0.984 17.873 0.7523 -0.3717 0.8963 + 41GLY C66512 8.159 0.828 17.931 -0.1733 0.0422 0.1463 + 41GLY O66513 8.084 0.803 18.022 -0.5124 0.1549 -0.4771 + 42THR N66514 8.285 0.768 17.935 0.1616 -0.4543 -0.3865 + 42THR HN66515 8.353 0.788 17.866 0.9266 -2.9148 -0.4156 + 42THR CA66516 8.324 0.676 18.044 0.2620 0.3079 -0.6028 + 42THR HA66517 8.240 0.609 18.054 0.1959 0.4789 0.0152 + 42THR CB66518 8.447 0.586 18.021 -0.3866 -0.6643 0.1690 + 42THR HB66519 8.537 0.648 18.040 0.4878 -1.3757 -1.4363 + 42THR OG166520 8.458 0.537 17.890 0.4596 -0.3292 -0.0994 + 42THR HG166521 8.438 0.611 17.832 1.9052 -1.5134 -2.2028 + 42THR CG266522 8.447 0.476 18.122 -0.6778 0.3787 -0.3405 + 42THR HG2166523 8.466 0.501 18.229 -1.4986 2.8032 -0.6956 + 42THR HG2266524 8.524 0.400 18.097 -1.1993 -0.2141 -0.1642 + 42THR HG2366525 8.349 0.424 18.120 0.1592 -1.2434 -0.8999 + 42THR C66526 8.343 0.746 18.184 0.2514 -0.0596 0.2202 + 42THR O66527 8.317 0.702 18.292 -0.5908 0.1065 -0.1572 + 43ALA N66528 8.399 0.868 18.189 -0.1643 0.4067 -0.2367 + 43ALA HN66529 8.435 0.911 18.106 2.4179 -0.0861 0.5508 + 43ALA CA66530 8.416 0.954 18.305 0.5242 0.8092 -0.1325 + 43ALA HA66531 8.473 0.898 18.377 0.4743 -2.5726 -2.4926 + 43ALA CB66532 8.495 1.081 18.269 0.5944 0.1451 0.3262 + 43ALA HB166533 8.604 1.065 18.263 0.7162 0.1971 1.9221 + 43ALA HB266534 8.478 1.159 18.346 -0.1034 -0.1907 0.5217 + 43ALA HB366535 8.453 1.123 18.175 -2.1338 0.4227 1.5723 + 43ALA C66536 8.281 0.998 18.356 -0.2322 -0.5715 -0.5785 + 43ALA O66537 8.251 1.006 18.476 -0.0143 0.6156 -0.9681 + 44VAL N66538 8.191 1.037 18.263 0.0161 0.1982 -0.2448 + 44VAL HN66539 8.231 1.066 18.176 1.2540 -0.9214 -0.0763 + 44VAL CA66540 8.051 1.048 18.286 0.8542 -0.2197 -0.8949 + 44VAL HA66541 8.038 1.129 18.356 0.3621 0.5883 -1.8951 + 44VAL CB66542 7.973 1.094 18.162 0.3252 -0.0652 -0.7626 + 44VAL HB66543 8.017 1.041 18.075 1.6776 -0.2917 0.0314 + 44VAL CG166544 7.816 1.072 18.175 -0.9695 -0.4270 -0.5148 + 44VAL HG1166545 7.778 1.092 18.278 -1.8310 0.5825 -1.0134 + 44VAL HG1266546 7.797 0.965 18.155 1.2927 -1.1396 0.8243 + 44VAL HG1366547 7.779 1.138 18.094 1.0495 -0.1353 -1.2536 + 44VAL CG266548 8.003 1.249 18.140 -0.2294 0.7256 0.0831 + 44VAL HG2166549 7.967 1.309 18.226 3.1028 -0.3262 2.4142 + 44VAL HG2266550 7.949 1.291 18.053 -2.7385 1.8046 2.0362 + 44VAL HG2366551 8.110 1.276 18.126 -0.1956 1.1418 1.0859 + 44VAL C66552 7.985 0.919 18.339 0.8638 0.2012 -0.3167 + 44VAL O66553 7.907 0.923 18.440 -0.0427 0.1335 0.5200 + 45LEU N66554 8.007 0.799 18.284 -0.0936 -0.1198 -0.4768 + 45LEU HN66555 8.061 0.795 18.200 0.3150 -1.2415 -0.1760 + 45LEU CA66556 7.954 0.674 18.341 0.6026 -0.0266 -0.7519 + 45LEU HA66557 7.846 0.676 18.344 0.5626 -0.5813 2.3088 + 45LEU CB66558 7.984 0.546 18.251 -0.4154 -0.2427 -0.3327 + 45LEU HB166559 8.094 0.529 18.253 -0.5065 -0.7808 0.6477 + 45LEU HB266560 7.958 0.555 18.144 -2.9342 2.6627 0.3746 + 45LEU CG66561 7.920 0.420 18.311 0.2022 0.0883 0.2565 + 45LEU HG66562 7.954 0.409 18.416 -2.3283 -2.0729 0.9955 + 45LEU CD166563 7.761 0.422 18.313 -0.6112 -0.7223 0.1202 + 45LEU HD1166564 7.728 0.334 18.373 0.3873 -1.2541 -0.0820 + 45LEU HD1266565 7.736 0.424 18.204 0.8706 2.3953 -0.2624 + 45LEU HD1366566 7.709 0.515 18.344 2.0412 1.2077 -0.8927 + 45LEU CD266567 7.976 0.306 18.227 -0.1462 -0.4976 0.3137 + 45LEU HD2166568 8.081 0.325 18.198 -0.5427 1.0729 -0.1782 + 45LEU HD2266569 7.922 0.309 18.130 2.0160 0.8692 -0.9252 + 45LEU HD2366570 7.963 0.205 18.272 0.0886 -0.5568 0.2488 + 45LEU C66571 7.986 0.649 18.493 -0.2172 -0.3976 -0.9007 + 45LEU O66572 7.900 0.616 18.574 0.3308 -0.2036 -0.6603 + 46VAL N66573 8.114 0.666 18.528 0.0310 -0.1366 0.4393 + 46VAL HN66574 8.181 0.674 18.455 0.6025 -1.1781 0.8250 + 46VAL CA66575 8.163 0.655 18.666 0.2449 0.2496 -0.2833 + 46VAL HA66576 8.125 0.566 18.712 0.0110 0.7742 0.5505 + 46VAL CB66577 8.312 0.653 18.666 0.1866 0.0879 0.1891 + 46VAL HB66578 8.362 0.731 18.605 2.8166 -1.9224 -0.4352 + 46VAL CG166579 8.371 0.664 18.811 -0.4782 -0.1832 -0.8401 + 46VAL HG1166580 8.479 0.639 18.808 0.1899 2.5013 -2.9310 + 46VAL HG1266581 8.313 0.598 18.880 -4.2249 2.6274 -1.0088 + 46VAL HG1366582 8.378 0.766 18.855 2.4450 -0.5659 -0.1812 + 46VAL CG266583 8.359 0.519 18.598 0.3247 -0.6233 -0.8626 + 46VAL HG2166584 8.303 0.433 18.641 -2.1481 0.9187 -0.8535 + 46VAL HG2266585 8.469 0.512 18.615 0.0479 -0.1884 1.4946 + 46VAL HG2366586 8.334 0.528 18.490 1.4874 -0.0569 -1.1038 + 46VAL C66587 8.114 0.771 18.760 0.4718 1.1805 -0.5154 + 46VAL O66588 8.074 0.747 18.876 -0.3841 0.1310 0.3840 + 47PHE N66589 8.110 0.897 18.707 -0.6248 0.4693 -0.9515 + 47PHE HN66590 8.139 0.909 18.612 -0.0396 -1.6389 -1.0956 + 47PHE CA66591 8.048 1.005 18.779 0.0661 0.2962 0.0692 + 47PHE HA66592 8.089 1.009 18.879 0.8737 -0.2930 -0.2348 + 47PHE CB66593 8.086 1.137 18.706 0.2289 -0.0583 -0.4921 + 47PHE HB166594 8.045 1.123 18.603 -0.4255 -1.1664 -0.0959 + 47PHE HB266595 8.196 1.153 18.704 -0.0713 2.2574 -0.9763 + 47PHE CG66596 8.020 1.259 18.765 0.0025 -0.2065 0.1500 + 47PHE CD166597 8.097 1.339 18.844 0.6797 -0.2031 0.1877 + 47PHE HD166598 8.197 1.306 18.865 1.6143 1.7090 -1.0537 + 47PHE CE166599 8.044 1.453 18.911 0.5265 -0.5726 0.6441 + 47PHE HE166600 8.091 1.515 18.985 -0.6689 0.5816 0.4746 + 47PHE CZ66601 7.910 1.493 18.883 0.1103 0.0568 0.0999 + 47PHE HZ66602 7.859 1.571 18.938 -1.9506 -0.9246 -0.3286 + 47PHE CD266603 7.889 1.303 18.724 -0.2491 -0.4383 -0.4124 + 47PHE HD266604 7.824 1.248 18.659 -1.7841 0.6398 0.1638 + 47PHE CE266605 7.833 1.416 18.791 0.5250 0.4850 -0.2897 + 47PHE HE266606 7.731 1.443 18.766 -0.0043 -0.7090 0.4740 + 47PHE C66607 7.904 0.988 18.802 0.0489 -0.9270 0.5677 + 47PHE O66608 7.866 0.999 18.920 0.0741 0.4909 0.2575 + 48ALA N66609 7.818 0.955 18.702 -0.3874 -0.2581 0.4882 + 48ALA HN66610 7.859 0.933 18.614 0.3130 -2.4885 1.3003 + 48ALA CA66611 7.673 0.936 18.705 -0.2852 -0.1071 -0.5970 + 48ALA HA66612 7.638 1.028 18.749 1.5293 0.6583 -0.6688 + 48ALA CB66613 7.618 0.915 18.563 -0.5175 -0.2645 -0.6524 + 48ALA HB166614 7.644 0.816 18.521 1.6908 0.5510 -1.3577 + 48ALA HB266615 7.664 0.992 18.497 0.2772 0.1762 0.3869 + 48ALA HB366616 7.508 0.921 18.581 -0.4953 -2.6334 0.6410 + 48ALA C66617 7.624 0.824 18.797 0.2334 -0.5222 -0.4773 + 48ALA O66618 7.532 0.853 18.876 0.0242 -0.8645 -0.2101 + 49LEU N66619 7.666 0.701 18.794 0.1577 0.0188 0.3639 + 49LEU HN66620 7.744 0.672 18.739 0.4004 -0.0216 0.7204 + 49LEU CA66621 7.611 0.589 18.875 0.0423 0.1239 0.0582 + 49LEU HA66622 7.503 0.586 18.876 0.0134 0.8193 1.5097 + 49LEU CB66623 7.674 0.453 18.830 -0.5143 0.3000 -0.2092 + 49LEU HB166624 7.648 0.378 18.908 -0.2452 1.6884 1.2703 + 49LEU HB266625 7.784 0.468 18.828 -0.6234 1.0241 -1.2929 + 49LEU CG66626 7.637 0.410 18.688 -0.0623 0.2001 0.1402 + 49LEU HG66627 7.669 0.488 18.616 2.1821 -0.6884 0.0808 + 49LEU CD166628 7.725 0.283 18.652 0.1564 0.1036 0.4255 + 49LEU HD1166629 7.713 0.214 18.739 -1.5531 0.6168 0.6422 + 49LEU HD1266630 7.832 0.313 18.647 0.5252 -1.2963 -0.4410 + 49LEU HD1366631 7.689 0.238 18.557 1.7306 -0.0282 -0.1384 + 49LEU CD266632 7.492 0.380 18.659 0.6091 0.1596 -0.2378 + 49LEU HD2166633 7.456 0.330 18.752 2.1992 -1.2128 -0.3207 + 49LEU HD2266634 7.469 0.312 18.575 -1.3713 0.2471 0.1675 + 49LEU HD2366635 7.431 0.471 18.640 -1.9694 -1.2561 0.7540 + 49LEU C66636 7.639 0.618 19.028 -0.2351 -0.1562 -0.0430 + 49LEU O66637 7.563 0.585 19.113 -0.1005 0.1279 -0.6768 + 50ASP N66638 7.768 0.660 19.061 -0.9043 -0.1986 0.0715 + 50ASP HN66639 7.848 0.668 19.002 -0.6476 -0.8898 0.3255 + 50ASP CA66640 7.801 0.707 19.193 0.1040 0.0038 0.0370 + 50ASP HA66641 7.754 0.641 19.265 0.5708 0.2031 0.5362 + 50ASP CB66642 7.952 0.684 19.221 0.4660 -0.2590 0.7313 + 50ASP HB166643 7.982 0.718 19.323 -0.8462 -1.0555 1.4056 + 50ASP HB266644 8.013 0.746 19.152 -1.0299 -1.4005 -1.7293 + 50ASP CG66645 7.995 0.534 19.218 0.6510 0.3302 -0.0207 + 50ASP OD166646 7.910 0.445 19.236 -0.0526 -0.0560 0.0420 + 50ASP OD266647 8.118 0.514 19.203 0.0990 0.2789 -0.1347 + 50ASP C66648 7.742 0.845 19.241 0.5144 -0.1033 0.0776 + 50ASP O66649 7.708 0.851 19.357 -0.2764 -0.8478 -0.8381 + 51THR N66650 7.721 0.946 19.163 0.6925 -0.2276 0.1390 + 51THR HN66651 7.755 0.934 19.070 0.7408 -1.2219 0.2703 + 51THR CA66652 7.657 1.074 19.203 0.0958 0.0699 -0.7158 + 51THR HA66653 7.709 1.120 19.286 0.2152 0.0774 -0.7929 + 51THR CB66654 7.650 1.176 19.091 0.4162 -0.3400 0.3053 + 51THR HB66655 7.593 1.136 19.004 0.3774 1.0668 -0.3514 + 51THR OG166656 7.783 1.226 19.056 0.0129 -0.1922 0.0612 + 51THR HG166657 7.825 1.144 19.028 -1.2042 -0.5565 -0.7878 + 51THR CG266658 7.575 1.308 19.137 0.7858 0.1239 -0.2515 + 51THR HG2166659 7.614 1.325 19.239 -0.9991 1.5168 0.2373 + 51THR HG2266660 7.465 1.296 19.129 0.8711 -0.8966 0.0005 + 51THR HG2366661 7.606 1.395 19.074 -0.9791 -0.0726 -1.4856 + 51THR C66662 7.517 1.049 19.248 0.6086 0.7397 -1.0407 + 51THR O66663 7.475 1.091 19.356 0.1283 0.8416 -0.0093 + 52ILE N66664 7.439 0.965 19.174 0.3748 -0.1884 0.0461 + 52ILE HN66665 7.473 0.917 19.094 -0.5698 -0.6997 -0.0698 + 52ILE CA66666 7.304 0.925 19.207 0.4562 -0.3174 -0.2946 + 52ILE HA66667 7.254 1.018 19.231 1.2365 -0.2483 1.2161 + 52ILE CB66668 7.246 0.847 19.094 -0.6320 0.7430 0.4372 + 52ILE HB66669 7.321 0.770 19.065 0.9245 2.1997 0.4834 + 52ILE CG266670 7.121 0.770 19.123 -0.2912 0.4448 0.1321 + 52ILE HG2166671 7.145 0.689 19.196 0.4702 0.3674 -0.1934 + 52ILE HG2266672 7.090 0.718 19.030 1.7572 0.5869 -0.6902 + 52ILE HG2366673 7.047 0.844 19.159 1.7263 1.3056 2.9037 + 52ILE CG166674 7.214 0.932 18.977 -0.6149 0.0537 0.3157 + 52ILE HG1166675 7.172 0.875 18.891 0.0962 -1.4375 0.9160 + 52ILE HG1266676 7.317 0.958 18.943 -1.0292 2.7829 0.9904 + 52ILE CD66677 7.137 1.062 18.984 0.4662 -0.7323 -0.2552 + 52ILE HD166678 7.180 1.131 19.060 0.5543 0.2812 -1.1998 + 52ILE HD266679 7.026 1.053 18.990 0.3203 0.7640 -0.3201 + 52ILE HD366680 7.166 1.108 18.887 0.6651 -1.2577 -0.4455 + 52ILE C66681 7.300 0.848 19.343 -1.0558 0.1109 0.4733 + 52ILE O66682 7.217 0.878 19.431 -0.0740 0.1774 0.0818 + 53VAL N66683 7.389 0.754 19.360 0.2142 -0.2620 -0.3752 + 53VAL HN66684 7.445 0.717 19.286 -1.3691 0.2828 -1.9267 + 53VAL CA66685 7.409 0.691 19.490 0.5299 0.3791 -0.6985 + 53VAL HA66686 7.312 0.649 19.512 0.4991 0.5651 -0.4758 + 53VAL CB66687 7.507 0.575 19.486 0.1449 0.5752 -0.2001 + 53VAL HB66688 7.592 0.615 19.427 -0.0763 -1.5412 -2.0725 + 53VAL CG166689 7.577 0.522 19.610 -0.1959 -0.4148 0.4695 + 53VAL HG1166690 7.645 0.438 19.586 0.7151 0.5939 -0.6368 + 53VAL HG1266691 7.498 0.487 19.680 -1.2672 -0.9315 -0.9464 + 53VAL HG1366692 7.631 0.607 19.657 0.1347 0.0197 -0.6520 + 53VAL CG266693 7.434 0.458 19.410 0.6455 -0.2788 -0.3082 + 53VAL HG2166694 7.400 0.492 19.310 0.8156 -3.8818 -1.7097 + 53VAL HG2266695 7.353 0.421 19.476 0.0980 0.8875 -0.3083 + 53VAL HG2366696 7.499 0.370 19.394 2.2039 1.0704 -1.7368 + 53VAL C66697 7.442 0.779 19.604 0.0803 -0.1651 0.3984 + 53VAL O66698 7.388 0.775 19.709 -0.4085 -0.2393 -0.7503 + 54ILE N66699 7.542 0.864 19.588 0.0095 0.2817 0.6575 + 54ILE HN66700 7.595 0.873 19.504 -1.8661 2.3552 -0.4058 + 54ILE CA66701 7.587 0.968 19.684 -0.3088 0.2467 -0.4256 + 54ILE HA66702 7.600 0.912 19.776 0.3853 0.0961 -0.6111 + 54ILE CB66703 7.714 1.038 19.639 0.4688 -0.1916 0.0614 + 54ILE HB66704 7.700 1.063 19.532 -0.9223 0.6474 0.4135 + 54ILE CG266705 7.743 1.167 19.719 -0.0414 -0.1167 0.4287 + 54ILE HG2166706 7.781 1.148 19.821 -1.0301 -1.3346 0.5944 + 54ILE HG2266707 7.661 1.242 19.723 0.2595 0.2677 -0.3704 + 54ILE HG2366708 7.822 1.226 19.668 -1.3340 0.5785 -0.8618 + 54ILE CG166709 7.840 0.946 19.651 -0.5393 0.2462 -1.7440 + 54ILE HG1166710 7.927 1.009 19.623 1.1065 -0.6035 1.0817 + 54ILE HG1266711 7.830 0.857 19.585 -1.3270 1.3404 -3.1766 + 54ILE CD66712 7.862 0.892 19.797 -0.6228 -0.5073 0.5767 + 54ILE HD166713 7.787 0.823 19.841 -1.1238 0.1549 0.7748 + 54ILE HD266714 7.895 0.971 19.867 1.4339 -1.4749 0.7731 + 54ILE HD366715 7.954 0.830 19.792 -0.3274 -0.0216 -0.1350 + 54ILE C66716 7.485 1.070 19.717 -0.7044 -0.2690 -0.0478 + 54ILE O66717 7.469 1.116 19.829 -0.2155 0.3811 0.1166 + 55SER N66718 7.410 1.118 19.615 0.4016 -0.2789 0.4132 + 55SER HN66719 7.432 1.098 19.520 1.6204 0.8242 0.4372 + 55SER CA66720 7.294 1.199 19.639 0.1742 -0.5862 0.0101 + 55SER HA66721 7.315 1.276 19.712 0.6224 -1.7749 1.1746 + 55SER CB66722 7.243 1.271 19.511 0.0366 -0.3123 0.8795 + 55SER HB166723 7.228 1.192 19.434 0.7226 0.8437 -0.4803 + 55SER HB266724 7.323 1.331 19.463 -0.2075 0.9187 1.9724 + 55SER OG66725 7.110 1.330 19.517 -0.1548 -0.1407 0.2047 + 55SER HG166726 7.081 1.329 19.426 1.3017 1.4629 -0.3191 + 55SER C66727 7.185 1.123 19.718 0.0028 1.0020 -0.5257 + 55SER O66728 7.127 1.175 19.815 0.4953 -0.0859 0.5045 + 56THR N66729 7.155 0.998 19.685 0.1530 1.0636 -0.3014 + 56THR HN66730 7.207 0.961 19.608 -0.6565 0.8185 -0.7405 + 56THR CA66731 7.078 0.898 19.771 -0.1800 -0.3933 0.1257 + 56THR HA66732 6.979 0.934 19.792 0.6031 0.6262 2.4308 + 56THR CB66733 7.063 0.753 19.704 0.6870 0.0251 -0.6227 + 56THR HB66734 7.167 0.721 19.681 0.6595 1.3585 -2.8111 + 56THR OG166735 6.989 0.762 19.584 0.1114 0.0167 0.0354 + 56THR HG166736 7.033 0.838 19.543 1.4471 -0.6654 0.1561 + 56THR CG266737 6.990 0.652 19.807 -0.0337 0.5923 0.0892 + 56THR HG2166738 6.957 0.555 19.764 0.6403 0.4144 -0.0405 + 56THR HG2266739 6.907 0.711 19.850 -0.0377 1.0835 -0.5702 + 56THR HG2366740 7.065 0.638 19.888 -0.7890 -2.4646 0.3766 + 56THR C66741 7.130 0.887 19.917 0.0908 -0.1601 -0.1652 + 56THR O66742 7.055 0.893 20.019 0.3139 -0.2522 0.3561 + 57ILE N66743 7.264 0.876 19.941 0.5146 0.3417 -0.5346 + 57ILE HN66744 7.326 0.880 19.864 -0.3748 -1.2887 -1.3912 + 57ILE CA66745 7.330 0.874 20.073 -0.2605 0.0379 1.1857 + 57ILE HA66746 7.265 0.808 20.129 -1.8277 0.3034 -0.2309 + 57ILE CB66747 7.477 0.822 20.075 -0.0322 -0.1542 -0.3622 + 57ILE HB66748 7.536 0.879 19.999 1.5867 0.2536 1.1199 + 57ILE CG266749 7.545 0.856 20.210 0.0491 0.2646 0.4021 + 57ILE HG2166750 7.543 0.965 20.234 -1.8070 0.0841 1.2772 + 57ILE HG2266751 7.650 0.822 20.199 0.0415 0.1562 0.6698 + 57ILE HG2366752 7.508 0.796 20.296 -0.7920 0.7031 0.3632 + 57ILE CG166753 7.473 0.671 20.038 0.3610 -0.1126 0.4355 + 57ILE HG1166754 7.417 0.655 19.944 -0.2421 1.2098 0.5553 + 57ILE HG1266755 7.409 0.616 20.111 -1.3664 0.9127 -0.2427 + 57ILE CD66756 7.601 0.595 20.019 -0.2285 -0.4262 0.3441 + 57ILE HD166757 7.650 0.584 20.118 1.9637 1.9104 -0.3595 + 57ILE HD266758 7.669 0.660 19.959 0.2326 -1.6689 -0.5064 + 57ILE HD366759 7.599 0.502 19.959 0.9807 0.5424 -1.2979 + 57ILE C66760 7.312 1.007 20.149 -0.8010 0.5511 -0.1748 + 57ILE O66761 7.309 1.006 20.272 0.6387 0.3629 0.6363 + 58GLN N66762 7.320 1.118 20.080 0.5125 -0.6134 -0.3238 + 58GLN HN66763 7.346 1.122 19.984 -0.1199 0.0944 -0.4715 + 58GLN CA66764 7.267 1.246 20.130 0.4822 -0.6200 -0.2050 + 58GLN HA66765 7.321 1.268 20.221 -2.3251 2.4395 0.9384 + 58GLN CB66766 7.311 1.360 20.035 0.2719 -0.1791 -0.4858 + 58GLN HB166767 7.274 1.326 19.936 0.2497 -0.5687 -0.3465 + 58GLN HB266768 7.422 1.355 20.030 0.2510 -2.2949 0.1316 + 58GLN CG66769 7.248 1.495 20.058 -0.0985 0.1574 0.0184 + 58GLN HG166770 7.244 1.514 20.168 -0.9399 0.8862 -0.1334 + 58GLN HG266771 7.149 1.504 20.010 -0.1929 -0.2597 0.1275 + 58GLN CD66772 7.334 1.607 20.008 0.4473 0.1648 1.5205 + 58GLN OE166773 7.438 1.631 20.061 0.2785 -0.4203 -0.2625 + 58GLN NE266774 7.287 1.669 19.899 0.0563 -0.2571 0.5790 + 58GLN HE2166775 7.337 1.747 19.862 -1.0238 -0.2543 -0.9549 + 58GLN HE2266776 7.213 1.625 19.848 0.4233 -0.5069 0.2531 + 58GLN C66777 7.120 1.253 20.159 0.3204 0.5818 0.2094 + 58GLN O66778 7.090 1.324 20.256 -0.3623 0.1699 0.1824 + 59THR N66779 7.034 1.191 20.080 0.0096 0.1946 0.5190 + 59THR HN66780 7.063 1.132 20.004 -2.4056 -1.8399 1.0182 + 59THR CA66781 6.891 1.198 20.086 -0.4523 0.0283 -0.0795 + 59THR HA66782 6.863 1.106 20.038 -1.6852 -0.2962 1.2077 + 59THR CB66783 6.809 1.181 20.217 0.3110 -0.5862 0.4574 + 59THR HB66784 6.701 1.179 20.192 -0.4064 -0.4021 3.1900 + 59THR OG166785 6.827 1.293 20.311 -0.6903 0.0586 0.4158 + 59THR HG166786 6.912 1.333 20.289 -0.9739 1.1695 1.2368 + 59THR CG266787 6.860 1.054 20.297 0.0425 0.3888 -0.0650 + 59THR HG2166788 6.968 1.069 20.318 -0.0324 1.1105 -0.1983 + 59THR HG2266789 6.852 0.967 20.228 -2.9469 1.0505 -0.6953 + 59THR HG2366790 6.796 1.039 20.387 -2.2875 -1.8656 -1.9455 + 59THR C66791 6.838 1.298 19.993 -0.3456 -0.5411 -0.7041 + 59THR O66792 6.718 1.323 19.997 -0.0610 0.3386 0.1256 + 60GLY N66793 6.925 1.342 19.902 -0.1754 -0.1682 0.9029 + 60GLY HN66794 7.016 1.303 19.891 -0.2929 -0.0124 -0.9273 + 60GLY CA66795 6.877 1.427 19.787 -0.6593 0.2453 0.0901 + 60GLY HA166796 6.964 1.441 19.726 -0.1836 -1.7945 0.2399 + 60GLY HA266797 6.849 1.525 19.824 0.5058 1.6810 -2.5604 + 60GLY C66798 6.777 1.362 19.698 0.0168 -0.6508 0.4117 + 60GLY O66799 6.668 1.413 19.683 -0.2615 0.4344 -0.2202 + 61THR N66800 6.815 1.249 19.627 0.4755 0.0785 0.2523 + 61THR HN66801 6.908 1.217 19.642 0.4626 -0.5865 -0.9470 + 61THR CA66802 6.734 1.173 19.538 -0.2121 0.3201 0.2043 + 61THR HA66803 6.638 1.222 19.524 -0.7492 -0.3955 1.2946 + 61THR CB66804 6.793 1.171 19.395 -0.7386 0.1514 -0.2860 + 61THR HB66805 6.818 1.276 19.370 -0.7458 0.5154 1.1331 + 61THR OG166806 6.697 1.112 19.302 -0.2313 -0.4098 -0.2067 + 61THR HG166807 6.635 1.178 19.270 0.2429 0.8082 1.2846 + 61THR CG266808 6.912 1.071 19.398 0.8432 1.4256 -0.1226 + 61THR HG2166809 6.979 1.084 19.485 0.5185 0.4121 0.2926 + 61THR HG2266810 6.961 1.097 19.301 -0.7445 0.5597 -1.2060 + 61THR HG2366811 6.873 0.967 19.399 0.5299 1.5359 -0.4210 + 61THR C66812 6.698 1.042 19.605 0.1080 0.3291 -0.1496 + 61THR O66813 6.771 1.000 19.695 -0.5141 0.5665 -0.5299 + 62ASN N66814 6.581 0.973 19.570 -0.2629 -0.0914 -0.0704 + 62ASN HN66815 6.521 1.004 19.497 -0.8570 0.6004 0.6959 + 62ASN CA66816 6.545 0.847 19.630 0.2636 -0.1874 -0.7955 + 62ASN HA66817 6.633 0.785 19.642 0.1180 -0.0986 0.9487 + 62ASN CB66818 6.463 0.871 19.763 -0.3190 -0.7214 0.2176 + 62ASN HB166819 6.365 0.917 19.737 0.4166 0.2769 -0.9094 + 62ASN HB266820 6.517 0.939 19.832 0.6486 -0.6009 -0.6211 + 62ASN CG66821 6.435 0.740 19.838 0.3485 -0.3526 -0.0061 + 62ASN OD166822 6.314 0.719 19.857 0.1295 0.5766 0.1232 + 62ASN ND266823 6.532 0.650 19.864 0.0619 0.4258 -0.3084 + 62ASN HD2166824 6.510 0.557 19.895 1.9880 0.8454 2.7285 + 62ASN HD2266825 6.629 0.672 19.875 -0.3640 1.8046 0.9633 + 62ASN C66826 6.456 0.776 19.532 0.0944 0.6813 0.5446 + 62ASN O66827 6.345 0.819 19.507 -0.7517 -0.2414 -0.2158 + 63MET N66828 6.507 0.670 19.470 0.5979 0.1165 -0.2266 + 63MET HN66829 6.601 0.645 19.491 0.7113 0.9410 0.2626 + 63MET CA66830 6.450 0.606 19.354 -0.3819 -0.1278 -0.6451 + 63MET HA66831 6.427 0.681 19.281 -0.6327 -1.3367 -1.8548 + 63MET CB66832 6.553 0.521 19.274 0.4533 -0.1574 -0.1267 + 63MET HB166833 6.500 0.463 19.194 3.0303 0.8850 -2.7745 + 63MET HB266834 6.599 0.450 19.346 -1.5590 -1.0907 0.3217 + 63MET CG66835 6.642 0.604 19.193 0.1776 -0.1493 0.4837 + 63MET HG166836 6.593 0.684 19.134 -1.2567 -0.4636 1.1979 + 63MET HG266837 6.685 0.533 19.120 0.7216 -1.5681 2.1263 + 63MET SD66838 6.774 0.698 19.276 0.1772 -0.5740 0.0486 + 63MET CE66839 6.875 0.554 19.308 0.3622 0.7161 -0.1234 + 63MET HE166840 6.888 0.484 19.224 -0.5939 1.5950 -1.0457 + 63MET HE266841 6.828 0.493 19.388 0.1474 0.3242 -0.5446 + 63MET HE366842 6.975 0.582 19.347 -0.8866 3.3275 1.5178 + 63MET C66843 6.316 0.530 19.357 -0.2337 0.1408 -0.3454 + 63MET O66844 6.247 0.530 19.251 0.3548 -0.2667 0.3566 + 64PRO N66845 6.268 0.468 19.464 0.4285 -0.8273 -0.5779 + 64PRO CD66846 6.120 0.471 19.487 0.1205 0.8800 -0.4657 + 64PRO HD166847 6.075 0.388 19.429 3.2648 0.5933 -2.7666 + 64PRO HD266848 6.069 0.566 19.460 -2.6380 -0.5951 -0.7483 + 64PRO CA66849 6.338 0.410 19.580 0.2620 0.6136 0.2057 + 64PRO HA66850 6.383 0.498 19.625 -0.7585 2.1026 -1.5579 + 64PRO CB66851 6.223 0.342 19.660 -0.1807 -0.0900 0.2541 + 64PRO HB166852 6.229 0.320 19.768 -1.1805 2.1521 0.8452 + 64PRO HB266853 6.199 0.246 19.609 0.4772 0.8985 -2.0756 + 64PRO CG66854 6.097 0.438 19.634 -0.1858 0.1456 0.3661 + 64PRO HG166855 6.002 0.393 19.668 0.0699 -1.6435 -1.0925 + 64PRO HG266856 6.122 0.530 19.690 1.0859 1.0810 -1.6275 + 64PRO C66857 6.451 0.310 19.555 0.3534 0.0791 -0.0586 + 64PRO O66858 6.468 0.270 19.439 0.0555 -0.1484 -0.0004 + 65ASN N66859 6.537 0.273 19.652 -1.8742 0.0709 0.3307 + 65ASN HN66860 6.504 0.307 19.740 -1.5391 0.0151 0.4820 + 65ASN CA66861 6.668 0.204 19.642 -0.2824 0.0997 -0.5820 + 65ASN HA66862 6.734 0.282 19.606 -2.6718 0.7217 -4.0887 + 65ASN CB66863 6.697 0.151 19.782 -0.3773 0.5769 -0.6477 + 65ASN HB166864 6.782 0.080 19.787 -0.6422 0.3439 0.6995 + 65ASN HB266865 6.608 0.097 19.819 0.1768 0.1255 0.0273 + 65ASN CG66866 6.722 0.268 19.878 -0.1647 -0.0686 -0.8742 + 65ASN OD166867 6.710 0.390 19.852 -0.5288 0.3386 -0.5547 + 65ASN ND266868 6.759 0.227 20.003 -0.6066 0.2903 0.2961 + 65ASN HD2166869 6.759 0.293 20.077 -0.6331 -1.5430 2.0141 + 65ASN HD2266870 6.764 0.129 20.021 1.4560 0.0118 -1.4226 + 65ASN C66871 6.670 0.083 19.550 -0.3666 -0.2056 0.0885 + 65ASN O66872 6.761 0.068 19.471 -0.6017 -0.3366 0.5063 + 66LEU N66873 6.561 0.008 19.550 -0.1773 -0.0599 0.0746 + 66LEU HN66874 6.495 0.015 19.625 1.7432 0.4992 1.7916 + 66LEU CA66875 6.562 -0.103 19.447 0.4037 -0.2047 0.3590 + 66LEU HA66876 6.657 -0.154 19.453 1.1633 1.3009 2.3596 + 66LEU CB66877 6.455 -0.213 19.489 0.8415 -0.0969 0.3431 + 66LEU HB166878 6.357 -0.161 19.484 1.6993 1.4742 -1.3233 + 66LEU HB266879 6.475 -0.244 19.594 -1.0270 -0.6379 0.5776 + 66LEU CG66880 6.439 -0.336 19.390 -0.6380 -0.4421 0.1249 + 66LEU HG66881 6.438 -0.299 19.285 0.6188 2.2268 0.9524 + 66LEU CD166882 6.554 -0.433 19.423 0.0983 -0.0607 -0.9296 + 66LEU HD1166883 6.532 -0.502 19.507 1.5078 1.2561 0.5834 + 66LEU HD1266884 6.650 -0.380 19.444 -0.6160 0.4146 1.3510 + 66LEU HD1366885 6.564 -0.500 19.335 -0.2266 2.0605 -2.6546 + 66LEU CD266886 6.307 -0.408 19.409 -0.0179 -0.2874 0.3048 + 66LEU HD2166887 6.225 -0.343 19.369 0.3712 0.4299 0.6405 + 66LEU HD2266888 6.293 -0.425 19.518 0.1937 -2.5882 0.0103 + 66LEU HD2366889 6.309 -0.499 19.346 0.9469 1.0220 -1.6823 + 66LEU C66890 6.544 -0.069 19.305 0.1309 -0.5431 0.2514 + 66LEU O66891 6.586 -0.141 19.216 -0.0838 -0.1033 0.4188 + 67ILE N66892 6.482 0.050 19.278 -0.3827 -0.1682 0.9175 + 67ILE HN66893 6.453 0.106 19.355 0.0101 -0.1973 1.0882 + 67ILE CA66894 6.455 0.106 19.146 -0.5092 -0.6192 0.2434 + 67ILE HA66895 6.450 0.022 19.078 0.1146 -1.0118 0.6738 + 67ILE CB66896 6.322 0.182 19.140 -0.1827 0.3212 -0.6111 + 67ILE HB66897 6.332 0.278 19.195 1.8039 -0.1496 -0.0741 + 67ILE CG266898 6.267 0.201 19.000 -0.0378 -0.4730 0.0725 + 67ILE HG2166899 6.289 0.110 18.941 0.7824 0.5460 -1.2288 + 67ILE HG2266900 6.316 0.289 18.954 2.5149 -2.0842 -0.4530 + 67ILE HG2366901 6.157 0.213 19.011 -0.0906 -1.0208 0.1646 + 67ILE CG166902 6.221 0.110 19.230 0.1485 0.6416 -0.7465 + 67ILE HG1166903 6.133 0.178 19.231 1.3568 2.3141 1.2593 + 67ILE HG1266904 6.249 0.103 19.337 -1.7319 0.5903 -0.2352 + 67ILE CD66905 6.182 -0.037 19.192 0.2196 0.6083 0.4137 + 67ILE HD166906 6.250 -0.103 19.250 -2.0373 -1.2572 1.0420 + 67ILE HD266907 6.184 -0.050 19.081 0.9460 0.3118 0.4539 + 67ILE HD366908 6.076 -0.059 19.214 -0.1202 1.1831 -0.5746 + 67ILE C66909 6.571 0.195 19.095 0.2320 0.2972 0.3490 + 67ILE O66910 6.572 0.256 18.985 -0.8411 -0.6306 -0.5114 + 68LEU N66911 6.688 0.190 19.161 0.0183 -0.2692 -0.1524 + 68LEU HN66912 6.695 0.142 19.248 1.2551 -1.1983 -0.7214 + 68LEU CA66913 6.816 0.213 19.096 -0.2650 0.7826 0.6150 + 68LEU HA66914 6.821 0.315 19.060 -0.8317 1.0625 1.2918 + 68LEU CB66915 6.936 0.205 19.199 -0.2128 0.1691 0.0431 + 68LEU HB166916 6.920 0.107 19.250 -1.3333 1.1678 1.7090 + 68LEU HB266917 6.930 0.275 19.285 -0.5675 -1.4571 1.4111 + 68LEU CG66918 7.084 0.216 19.148 -0.7418 -0.1127 -0.4252 + 68LEU HG66919 7.094 0.157 19.054 -0.5422 0.3029 -0.6675 + 68LEU CD166920 7.123 0.359 19.114 -0.1097 -0.8784 0.5765 + 68LEU HD1166921 7.217 0.369 19.056 -0.1275 -0.0451 0.6685 + 68LEU HD1266922 7.145 0.422 19.203 0.4036 1.5382 -1.1608 + 68LEU HD1366923 7.055 0.410 19.042 0.3893 -2.6132 -1.2221 + 68LEU CD266924 7.184 0.170 19.251 -0.4875 -0.0122 -0.6892 + 68LEU HD2166925 7.286 0.177 19.209 -0.0893 -1.8226 -0.0904 + 68LEU HD2266926 7.162 0.065 19.278 0.8954 -0.3422 -0.8109 + 68LEU HD2366927 7.196 0.236 19.341 2.0330 1.2441 -1.8606 + 68LEU C66928 6.846 0.114 18.979 -0.3625 -0.8977 0.4462 + 68LEU O66929 6.905 0.155 18.875 -0.5523 0.1614 -0.0517 + 69SER N66930 6.810 -0.011 18.991 -0.1163 -0.4572 -0.0166 + 69SER HN66931 6.769 -0.043 19.076 1.1460 -1.3146 0.3022 + 69SER CA66932 6.846 -0.105 18.885 -0.1308 -0.2926 -0.2334 + 69SER HA66933 6.954 -0.111 18.875 -0.1195 -0.3283 -0.0769 + 69SER CB66934 6.788 -0.254 18.899 -0.7258 -0.5388 0.5744 + 69SER HB166935 6.833 -0.311 18.983 0.4862 -0.2165 0.1599 + 69SER HB266936 6.801 -0.318 18.810 1.8228 0.1446 0.3827 + 69SER OG66937 6.652 -0.246 18.925 -0.0566 -0.2076 -0.4415 + 69SER HG166938 6.648 -0.213 19.015 -1.0967 -2.6192 0.4913 + 69SER C66939 6.808 -0.070 18.749 -0.1231 -0.7889 0.1915 + 69SER O66940 6.888 -0.092 18.660 -0.3833 -0.2144 0.2986 + 70THR N66941 6.690 -0.002 18.725 0.0801 -0.5982 -0.1066 + 70THR HN66942 6.616 0.005 18.792 0.2331 -1.7105 0.2030 + 70THR CA66943 6.649 0.036 18.593 0.1720 -0.9797 0.1517 + 70THR HA66944 6.662 -0.042 18.518 2.0801 -1.3604 0.8140 + 70THR CB66945 6.501 0.081 18.590 0.0232 -0.6828 0.1746 + 70THR HB66946 6.483 0.142 18.682 -0.5553 -0.5084 -0.0509 + 70THR OG166947 6.419 -0.036 18.599 -0.2538 0.2209 -0.1127 + 70THR HG166948 6.409 -0.050 18.693 0.9991 1.1037 0.1715 + 70THR CG266949 6.443 0.159 18.464 -0.1866 0.1460 -0.7229 + 70THR HG2166950 6.492 0.258 18.459 0.9128 -0.1024 2.5501 + 70THR HG2266951 6.335 0.177 18.485 0.5816 3.3473 1.0163 + 70THR HG2366952 6.450 0.093 18.375 -1.0915 0.9061 -1.3677 + 70THR C66953 6.737 0.150 18.538 -0.6127 -1.0387 0.8418 + 70THR O66954 6.772 0.163 18.420 0.3741 -0.4778 -0.0577 + 71LEU N66955 6.771 0.247 18.626 0.2309 -0.1567 -0.8675 + 71LEU HN66956 6.754 0.245 18.725 0.9067 1.7264 -0.6840 + 71LEU CA66957 6.839 0.367 18.597 -0.7441 -0.5195 0.3296 + 71LEU HA66958 6.796 0.415 18.510 0.8981 -1.0603 -0.8220 + 71LEU CB66959 6.832 0.458 18.726 -0.0612 -0.3195 -0.6537 + 71LEU HB166960 6.880 0.402 18.810 -1.2416 -0.7075 -0.2259 + 71LEU HB266961 6.730 0.472 18.766 0.7089 1.1201 0.9394 + 71LEU CG66962 6.899 0.597 18.711 -0.9914 0.2013 -0.1498 + 71LEU HG66963 7.008 0.579 18.703 -1.0351 -0.2814 0.2458 + 71LEU CD166964 6.853 0.673 18.596 -0.5208 -0.2524 -0.0264 + 71LEU HD1166965 6.745 0.695 18.586 0.0934 2.1330 -2.6212 + 71LEU HD1266966 6.885 0.619 18.504 0.9821 -2.0180 1.4236 + 71LEU HD1366967 6.898 0.774 18.607 1.5843 -1.4127 5.1582 + 71LEU CD266968 6.878 0.674 18.850 -0.2013 0.1740 0.3674 + 71LEU HD2166969 6.927 0.628 18.938 -0.9509 0.1575 0.7863 + 71LEU HD2266970 6.772 0.667 18.882 0.0547 -2.3275 0.9110 + 71LEU HD2366971 6.899 0.781 18.833 2.8684 -0.2865 0.7311 + 71LEU C66972 6.987 0.346 18.549 -0.0439 0.1768 0.2620 + 71LEU O66973 7.040 0.402 18.454 0.5982 -0.7872 0.8116 + 72VAL N66974 7.051 0.245 18.611 0.3266 -0.2339 -0.1773 + 72VAL HN66975 7.008 0.204 18.692 1.8983 0.5482 1.1014 + 72VAL CA66976 7.177 0.187 18.568 -1.1518 -0.7914 0.2578 + 72VAL HA66977 7.250 0.267 18.570 -1.8936 -0.0631 -0.8350 + 72VAL CB66978 7.218 0.074 18.666 0.0025 -0.1702 -0.0599 + 72VAL HB66979 7.137 -0.001 18.677 1.4162 -1.6199 0.8937 + 72VAL CG166980 7.344 0.001 18.617 0.3396 0.2117 -0.9300 + 72VAL HG1166981 7.371 -0.069 18.699 -1.6339 0.2445 -0.1980 + 72VAL HG1266982 7.432 0.068 18.607 2.6053 -2.4290 0.0973 + 72VAL HG1366983 7.343 -0.043 18.515 1.1717 3.0113 -2.2265 + 72VAL CG266984 7.234 0.143 18.801 0.1203 -0.6934 0.6612 + 72VAL HG2166985 7.311 0.224 18.800 0.3226 -0.8849 0.3242 + 72VAL HG2266986 7.255 0.067 18.879 -0.0753 -0.5793 0.8243 + 72VAL HG2366987 7.135 0.186 18.827 -0.5590 -0.7512 -1.5740 + 72VAL C66988 7.179 0.140 18.424 0.8775 0.1423 0.4012 + 72VAL O66989 7.262 0.168 18.338 -0.5695 -0.1799 -0.2259 + 73ALA N66990 7.071 0.067 18.388 0.5771 -0.8167 0.2144 + 73ALA HN66991 6.993 0.054 18.448 -0.2337 -2.6430 -1.1291 + 73ALA CA66992 7.039 0.032 18.249 -0.1388 0.2940 -0.3315 + 73ALA HA66993 7.126 -0.018 18.210 0.7724 1.4407 0.1722 + 73ALA CB66994 6.923 -0.073 18.251 0.4432 0.0851 0.3285 + 73ALA HB166995 6.945 -0.158 18.320 -1.6831 -0.7386 0.0621 + 73ALA HB266996 6.925 -0.118 18.150 1.4446 -1.0201 0.8117 + 73ALA HB366997 6.821 -0.037 18.279 0.5685 -1.6341 3.5620 + 73ALA C66998 6.992 0.149 18.162 -0.9277 0.8951 0.2132 + 73ALA O66999 7.041 0.155 18.052 -0.5137 -0.2111 0.0272 + 74ILE N67000 6.909 0.241 18.210 -0.1434 0.1131 -0.1280 + 74ILE HN67001 6.864 0.217 18.295 1.5946 -0.1511 0.7531 + 74ILE CA67002 6.873 0.363 18.136 0.2823 0.1271 0.3779 + 74ILE HA67003 6.838 0.331 18.039 -1.5383 -0.3631 1.1547 + 74ILE CB67004 6.770 0.452 18.205 -0.0862 0.2482 0.4839 + 74ILE HB67005 6.794 0.456 18.313 -0.3028 0.9973 0.5101 + 74ILE CG267006 6.762 0.596 18.158 -0.2724 0.0131 -0.5125 + 74ILE HG2167007 6.741 0.597 18.049 -1.8476 1.9567 -0.2672 + 74ILE HG2267008 6.848 0.661 18.186 -1.2167 0.6290 1.1595 + 74ILE HG2367009 6.671 0.646 18.198 -0.9913 -0.9698 -0.8879 + 74ILE CG167010 6.634 0.370 18.191 -0.9872 -0.0165 0.4077 + 74ILE HG1167011 6.636 0.277 18.252 1.6434 -0.4139 -0.1657 + 74ILE HG1267012 6.621 0.330 18.088 -0.2635 2.1363 -0.5718 + 74ILE CD67013 6.507 0.452 18.214 0.0607 0.7124 -0.0615 + 74ILE HD167014 6.511 0.525 18.298 -0.4670 1.8711 -1.0007 + 74ILE HD267015 6.415 0.391 18.228 -0.9393 2.0119 -0.7125 + 74ILE HD367016 6.488 0.508 18.120 0.0645 -0.4941 -0.7899 + 74ILE C67017 6.998 0.446 18.093 0.0870 -0.6131 0.4358 + 74ILE O67018 7.014 0.471 17.971 0.0689 -0.6346 -0.6199 + 75ILE N67019 7.093 0.470 18.191 0.4289 -0.2250 -0.3000 + 75ILE HN67020 7.069 0.427 18.277 -0.0838 -0.4853 -0.5726 + 75ILE CA67021 7.221 0.537 18.173 0.0728 -0.1546 0.8164 + 75ILE HA67022 7.191 0.625 18.117 -1.0336 -1.5855 -0.9786 + 75ILE CB67023 7.278 0.589 18.299 -0.7826 -0.4616 0.3423 + 75ILE HB67024 7.281 0.508 18.374 -0.3567 -0.9308 -0.1754 + 75ILE CG267025 7.427 0.646 18.285 0.5200 0.5450 -0.3465 + 75ILE HG2167026 7.485 0.652 18.380 0.5002 -0.0481 -0.2923 + 75ILE HG2267027 7.423 0.745 18.235 0.5739 1.1771 0.8579 + 75ILE HG2367028 7.485 0.574 18.224 0.5408 2.1178 -2.2725 + 75ILE CG167029 7.184 0.697 18.363 0.6593 0.3313 0.3772 + 75ILE HG1167030 7.077 0.668 18.357 0.0395 2.7149 -2.4443 + 75ILE HG1267031 7.191 0.789 18.302 0.1449 -0.2398 -0.5654 + 75ILE CD67032 7.219 0.713 18.509 0.3657 0.3295 -0.3129 + 75ILE HD167033 7.325 0.734 18.534 0.8112 -1.0746 -0.9083 + 75ILE HD267034 7.177 0.622 18.556 -3.4531 1.3873 -1.3166 + 75ILE HD367035 7.156 0.793 18.552 -0.2647 -0.1586 -0.3171 + 75ILE C67036 7.320 0.463 18.077 0.2943 0.0244 -0.6830 + 75ILE O67037 7.374 0.519 17.977 -0.2606 -0.3068 -0.5622 + 76ILE N67038 7.346 0.328 18.101 0.7903 0.3263 0.1078 + 76ILE HN67039 7.313 0.287 18.185 -0.0672 0.0124 -0.3759 + 76ILE CA67040 7.411 0.249 17.993 -0.3694 0.6613 -0.0833 + 76ILE HA67041 7.502 0.301 17.968 0.5291 -1.5203 -1.7132 + 76ILE CB67042 7.445 0.113 18.049 0.3150 -0.1302 0.3768 + 76ILE HB67043 7.352 0.063 18.083 0.4990 -0.6919 0.0595 + 76ILE CG267044 7.517 0.026 17.944 -0.1642 0.1036 0.4819 + 76ILE HG2167045 7.600 0.078 17.891 1.3426 -0.2771 2.3503 + 76ILE HG2267046 7.456 -0.020 17.864 0.0377 1.3386 -0.4115 + 76ILE HG2367047 7.563 -0.051 18.009 -0.1234 -0.1758 0.1203 + 76ILE CG167048 7.531 0.120 18.178 -0.4591 -0.3090 -0.4677 + 76ILE HG1167049 7.500 0.193 18.256 1.9931 1.1861 -0.7879 + 76ILE HG1267050 7.636 0.133 18.144 -1.0233 1.5084 -1.6759 + 76ILE CD67051 7.531 -0.010 18.264 0.3856 -0.0227 -0.3355 + 76ILE HD167052 7.597 0.009 18.351 1.3563 -1.3421 -0.7516 + 76ILE HD267053 7.569 -0.098 18.207 1.6182 -0.1487 0.6474 + 76ILE HD367054 7.427 -0.022 18.302 0.8124 -0.6529 0.6543 + 76ILE C67055 7.354 0.244 17.851 0.2098 -0.0890 1.1351 + 76ILE O67056 7.411 0.273 17.746 0.2166 0.2604 -0.1395 + 77THR N67057 7.221 0.229 17.843 -0.0937 0.5833 -0.1307 + 77THR HN67058 7.174 0.216 17.929 1.8061 -0.0772 0.8710 + 77THR CA67059 7.148 0.231 17.711 -1.0004 -0.5878 0.1243 + 77THR HA67060 7.195 0.163 17.642 -1.0011 0.8214 -1.3127 + 77THR CB67061 7.002 0.189 17.718 -0.0045 -0.2017 0.4530 + 77THR HB67062 6.943 0.269 17.769 1.9327 0.3487 1.9770 + 77THR OG167063 6.987 0.072 17.796 -0.9250 0.0710 -0.1186 + 77THR HG167064 7.013 0.087 17.887 0.7477 3.0021 -0.9367 + 77THR CG267065 6.949 0.147 17.584 -1.0639 -0.0076 0.1916 + 77THR HG2167066 6.950 0.226 17.506 1.1584 -0.1741 -0.0316 + 77THR HG2267067 6.850 0.098 17.593 -1.1257 0.0738 -0.0224 + 77THR HG2367068 7.006 0.065 17.535 -2.4667 -0.4778 -0.7132 + 77THR C67069 7.165 0.360 17.638 0.1223 0.2404 -0.3972 + 77THR O67070 7.198 0.364 17.517 0.1093 0.7262 -0.3154 + 78ILE N67071 7.137 0.473 17.697 0.3735 -0.3217 -0.0139 + 78ILE HN67072 7.108 0.481 17.792 0.1208 -2.3637 0.1311 + 78ILE CA67073 7.160 0.604 17.632 -0.2669 0.5680 -0.3736 + 78ILE HA67074 7.117 0.589 17.535 1.0801 -2.3564 -0.6468 + 78ILE CB67075 7.078 0.710 17.692 0.1019 0.1225 0.4152 + 78ILE HB67076 6.980 0.665 17.719 -0.0019 -0.0874 -0.2923 + 78ILE CG267077 7.148 0.774 17.815 0.1176 -0.1252 -0.2369 + 78ILE HG2167078 7.236 0.819 17.765 0.2854 -0.2484 -0.0550 + 78ILE HG2267079 7.167 0.699 17.896 0.6582 0.3342 0.0732 + 78ILE HG2367080 7.089 0.861 17.852 0.5041 0.3238 -0.6720 + 78ILE CG167081 7.064 0.819 17.582 -0.4100 0.4781 0.2308 + 78ILE HG1167082 7.044 0.776 17.482 -0.1162 0.6320 0.1058 + 78ILE HG1267083 7.160 0.875 17.581 1.8077 -3.0218 0.2855 + 78ILE CD67084 6.956 0.915 17.612 -0.2441 0.2645 0.0582 + 78ILE HD167085 6.873 0.864 17.665 0.9369 -1.5085 0.2993 + 78ILE HD267086 6.922 0.964 17.518 2.0030 0.0171 -0.9440 + 78ILE HD367087 7.000 0.983 17.688 1.1915 0.3118 -0.7761 + 78ILE C67088 7.310 0.632 17.597 0.3775 0.1392 -0.1352 + 78ILE O67089 7.348 0.663 17.485 1.0333 -0.1622 0.0731 + 79LEU N67090 7.397 0.609 17.693 0.3849 0.3271 0.4743 + 79LEU HN67091 7.374 0.568 17.781 2.0600 -0.0453 0.7762 + 79LEU CA67092 7.538 0.645 17.673 -0.0830 0.5713 0.5700 + 79LEU HA67093 7.531 0.747 17.640 -0.3210 0.5229 0.4660 + 79LEU CB67094 7.627 0.636 17.802 -0.3063 0.3081 -0.7382 + 79LEU HB167095 7.731 0.657 17.770 -0.7575 4.8317 0.0111 + 79LEU HB267096 7.611 0.537 17.849 -0.8105 0.4835 -0.5343 + 79LEU CG67097 7.593 0.741 17.910 -0.2645 0.1949 0.0626 + 79LEU HG67098 7.485 0.745 17.934 0.0618 3.8200 1.5405 + 79LEU CD167099 7.660 0.696 18.042 0.3538 -0.1746 -0.0645 + 79LEU HD1167100 7.646 0.769 18.125 1.5380 -0.6844 0.6192 + 79LEU HD1267101 7.768 0.713 18.025 -0.0054 1.5760 -0.8150 + 79LEU HD1367102 7.631 0.597 18.082 -1.2211 0.5212 0.6280 + 79LEU CD267103 7.640 0.881 17.862 -0.2581 0.4101 -0.3894 + 79LEU HD2167104 7.586 0.911 17.769 0.6058 -0.4686 -1.2059 + 79LEU HD2267105 7.747 0.877 17.832 -0.5367 -0.5056 -1.3346 + 79LEU HD2367106 7.624 0.957 17.941 -0.0713 -0.5598 0.5964 + 79LEU C67107 7.610 0.560 17.567 -0.5201 -0.4711 0.0536 + 79LEU O67108 7.694 0.612 17.495 -0.2062 -0.3703 0.0464 + 80LEU N67109 7.555 0.442 17.549 -0.3481 0.7050 0.5154 + 80LEU HN67110 7.484 0.407 17.610 -0.0370 -1.0330 -0.0472 + 80LEU CA67111 7.601 0.354 17.448 0.3727 0.1880 0.9442 + 80LEU HA67112 7.707 0.350 17.470 -0.0726 -0.5244 3.3551 + 80LEU CB67113 7.545 0.206 17.471 0.2211 -0.4826 0.3384 + 80LEU HB167114 7.434 0.213 17.458 0.0603 -0.4727 1.5815 + 80LEU HB267115 7.559 0.179 17.577 -0.1371 0.6988 0.7078 + 80LEU CG67116 7.609 0.105 17.376 -0.4559 0.1802 0.1217 + 80LEU HG67117 7.574 0.129 17.273 0.3742 1.4814 0.1193 + 80LEU CD167118 7.760 0.102 17.391 -0.3141 -0.3604 -0.6354 + 80LEU HD1167119 7.803 0.021 17.329 2.1041 1.1138 -0.9951 + 80LEU HD1267120 7.781 0.092 17.500 -4.0750 0.5503 0.3205 + 80LEU HD1367121 7.805 0.199 17.362 -0.1109 0.1998 1.3780 + 80LEU CD267122 7.563 -0.039 17.414 0.2085 0.2978 0.0221 + 80LEU HD2167123 7.453 -0.037 17.399 0.4254 -1.2729 -2.4951 + 80LEU HD2267124 7.600 -0.057 17.517 2.9488 0.6984 -0.8056 + 80LEU HD2367125 7.606 -0.119 17.350 -1.4228 1.1271 -2.2432 + 80LEU C67126 7.570 0.416 17.308 0.3110 0.1417 0.5850 + 80LEU O67127 7.638 0.388 17.211 0.4029 0.5190 0.3944 + 81LEU N67128 7.455 0.493 17.295 -0.0806 0.0280 -0.2475 + 81LEU HN67129 7.393 0.509 17.372 -0.8860 -0.5091 -0.7672 + 81LEU CA67130 7.417 0.544 17.170 0.5152 -0.4026 -0.9059 + 81LEU HA67131 7.474 0.492 17.094 -1.0765 -0.7176 -1.9397 + 81LEU CB67132 7.262 0.528 17.163 0.6876 -0.1086 0.3813 + 81LEU HB167133 7.217 0.571 17.071 1.9058 0.7135 0.1402 + 81LEU HB267134 7.213 0.591 17.240 2.7288 3.0986 -0.7403 + 81LEU CG67135 7.216 0.381 17.163 0.4104 0.2743 0.1558 + 81LEU HG67136 7.288 0.331 17.231 2.3052 0.5365 -1.5650 + 81LEU CD167137 7.066 0.378 17.209 0.6913 -0.0863 -0.4262 + 81LEU HD1167138 7.000 0.434 17.139 -2.4357 -2.6689 0.2330 + 81LEU HD1267139 7.053 0.418 17.311 -1.3358 -0.1972 -0.6072 + 81LEU HD1367140 7.028 0.274 17.214 0.2554 0.1479 1.9480 + 81LEU CD267141 7.232 0.301 17.036 -0.7719 -0.4429 0.6812 + 81LEU HD2167142 7.234 0.191 17.053 0.2395 -0.4350 0.6800 + 81LEU HD2267143 7.334 0.325 16.999 0.2473 -0.9932 2.9426 + 81LEU HD2367144 7.155 0.325 16.960 -0.7373 0.8255 1.0304 + 81LEU C67145 7.448 0.696 17.157 0.0631 -0.4736 -0.3771 + 81LEU O67146 7.442 0.747 17.047 0.8711 0.5340 0.0790 + 82ALA N67147 7.495 0.764 17.263 0.1180 -0.0808 0.2386 + 82ALA HN67148 7.499 0.717 17.351 -2.2397 0.1446 0.5427 + 82ALA CA67149 7.552 0.899 17.259 -0.1112 0.0798 -0.1919 + 82ALA HA67150 7.488 0.963 17.199 0.5753 0.0284 -0.9942 + 82ALA CB67151 7.544 0.965 17.399 -0.2645 -0.2852 -0.1201 + 82ALA HB167152 7.621 0.923 17.468 0.5078 -0.8687 -1.2910 + 82ALA HB267153 7.443 0.955 17.444 0.3470 -1.6045 1.0467 + 82ALA HB367154 7.560 1.074 17.388 -0.2313 -0.4518 -2.3389 + 82ALA C67155 7.687 0.914 17.188 -0.2246 0.0564 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CA67173 7.783 0.594 16.864 -0.0826 -0.0216 0.3833 + 84PHE HA67174 7.868 0.528 16.861 1.1463 1.5158 -0.3897 + 84PHE CB67175 7.650 0.516 16.869 -0.7556 -0.2977 -0.8408 + 84PHE HB167176 7.572 0.595 16.875 0.2554 0.6534 0.3143 + 84PHE HB267177 7.652 0.454 16.961 1.1306 -2.6549 -2.3533 + 84PHE CG67178 7.616 0.429 16.750 0.5152 0.2193 -0.1449 + 84PHE CD167179 7.669 0.293 16.759 -0.3164 -0.1280 -0.0602 + 84PHE HD167180 7.728 0.276 16.848 -2.0169 1.3650 1.4459 + 84PHE CE167181 7.658 0.213 16.650 -0.1932 0.3183 0.8188 + 84PHE HE167182 7.706 0.116 16.649 1.0291 0.7385 4.3440 + 84PHE CZ67183 7.579 0.255 16.539 0.1663 0.3253 -0.1534 + 84PHE HZ67184 7.559 0.190 16.455 1.7267 -0.2100 -0.1447 + 84PHE CD267185 7.541 0.470 16.641 -0.1648 -0.6632 -0.5801 + 84PHE HD267186 7.497 0.568 16.635 -1.8913 -1.1559 2.4897 + 84PHE CE267187 7.526 0.384 16.534 0.6786 0.2128 0.3757 + 84PHE HE267188 7.468 0.414 16.447 -1.0172 1.2234 1.7731 + 84PHE C67189 7.799 0.665 16.732 0.1144 -0.0990 -0.2609 + 84PHE O67190 7.870 0.607 16.652 0.1684 0.5069 -0.0581 + 85PRO N67191 7.746 0.785 16.690 0.1794 -0.2023 -0.6848 + 85PRO CD67192 7.654 0.859 16.770 -0.0976 0.0793 -0.1868 + 85PRO HD167193 7.704 0.929 16.841 0.8112 0.5893 -1.2919 + 85PRO HD267194 7.591 0.800 16.840 2.0859 0.4437 2.2438 + 85PRO CA67195 7.772 0.843 16.560 -0.0152 0.3481 -0.7157 + 85PRO HA67196 7.770 0.760 16.491 1.9241 -0.8172 0.5177 + 85PRO CB67197 7.653 0.946 16.542 -0.1074 0.3120 0.0298 + 85PRO HB167198 7.596 0.904 16.457 1.5762 0.4596 -1.2506 + 85PRO HB267199 7.697 1.046 16.522 -0.9839 0.9576 1.1862 + 85PRO CG67200 7.578 0.940 16.672 -0.1108 0.2694 -0.9513 + 85PRO HG167201 7.568 1.047 16.701 -1.4577 0.1285 -0.8207 + 85PRO HG267202 7.475 0.903 16.655 1.0124 -2.8142 -1.6048 + 85PRO C67203 7.913 0.909 16.550 -0.4413 -0.8168 -0.1434 + 85PRO O67204 7.949 0.932 16.436 -0.2078 -0.3178 -0.0264 + 86ILE N67205 8.004 0.912 16.654 0.9258 0.5664 0.0153 + 86ILE HN67206 7.975 0.886 16.746 -0.7039 1.1742 -0.2979 + 86ILE CA67207 8.147 0.949 16.646 0.1652 0.1319 0.7553 + 86ILE HA67208 8.166 0.973 16.542 -1.3176 2.5064 0.9565 + 86ILE CB67209 8.175 1.083 16.723 -0.3831 0.6126 0.8672 + 86ILE HB67210 8.113 1.169 16.688 -0.5366 -0.3519 -1.4479 + 86ILE CG267211 8.157 1.051 16.873 -0.1933 0.1375 0.4447 + 86ILE HG2167212 8.199 1.135 16.933 -0.7633 0.4202 0.4565 + 86ILE HG2267213 8.209 0.965 16.920 1.2191 0.3988 -0.6011 + 86ILE HG2367214 8.047 1.046 16.893 -0.0675 -1.2730 0.9424 + 86ILE CG167215 8.319 1.135 16.686 -0.4247 -0.0218 -0.9686 + 86ILE HG1167216 8.386 1.069 16.744 -0.8980 0.7951 0.5477 + 86ILE HG1267217 8.333 1.238 16.725 -1.1837 0.0598 -0.9125 + 86ILE CD67218 8.357 1.148 16.536 0.2346 0.2771 -0.6212 + 86ILE HD167219 8.280 1.204 16.479 -0.7203 0.6748 0.9848 + 86ILE HD267220 8.368 1.050 16.485 0.8430 -0.0388 0.0887 + 86ILE HD367221 8.450 1.207 16.522 0.9935 -1.2460 -2.3979 + 86ILE C67222 8.249 0.832 16.683 -0.0067 0.2045 0.1339 + 86ILE O67223 8.363 0.835 16.639 0.0182 0.3834 -0.7147 + 87SER N67224 8.202 0.726 16.752 -0.1290 0.2324 0.1462 + 87SER HN67225 8.107 0.721 16.781 -0.6559 -1.7577 -1.6938 + 87SER CA67226 8.300 0.625 16.799 -0.4974 0.1058 0.7047 + 87SER HA67227 8.404 0.643 16.774 0.0883 -0.3814 2.6190 + 87SER CB67228 8.303 0.617 16.959 -0.1046 -0.2866 -0.6022 + 87SER HB167229 8.324 0.721 16.993 2.6682 -0.8439 -0.3664 + 87SER HB267230 8.385 0.545 16.982 -2.8565 -3.7761 -0.8634 + 87SER OG67231 8.177 0.573 17.017 0.5072 -0.1597 -0.1205 + 87SER HG167232 8.197 0.542 17.106 0.2761 -0.3472 -0.1297 + 87SER C67233 8.266 0.483 16.747 -0.3291 -0.6948 -0.0395 + 87SER O67234 8.349 0.393 16.740 -0.6843 0.1210 0.0262 + 88GLY N67235 8.133 0.460 16.729 0.8688 0.4641 -0.2599 + 88GLY HN67236 8.067 0.534 16.726 -0.5820 -0.8173 -2.8762 + 88GLY CA67237 8.078 0.327 16.709 -0.5704 -0.6156 -0.2062 + 88GLY HA167238 8.156 0.255 16.694 -0.4193 -0.8746 1.6230 + 88GLY HA267239 7.996 0.332 16.639 -0.6603 0.8609 -0.0397 + 88GLY C67240 8.018 0.273 16.840 -0.6793 -0.1041 0.3592 + 88GLY O67241 7.954 0.170 16.841 -0.0037 0.1341 0.2327 + 89GLY N67242 8.033 0.343 16.951 0.2643 0.0906 0.1831 + 89GLY HN67243 8.086 0.426 16.940 0.3433 0.1046 0.6513 + 89GLY CA67244 7.973 0.336 17.078 0.5012 0.4057 -0.1101 + 89GLY HA167245 7.866 0.327 17.068 0.6182 -2.6900 0.3621 + 89GLY HA267246 8.006 0.420 17.136 -0.3313 0.4268 0.3450 + 89GLY C67247 8.020 0.220 17.157 0.8045 0.1162 -0.3540 + 89GLY O67248 7.975 0.109 17.125 -0.1616 -0.3859 0.1559 + 90HSD N67249 8.101 0.228 17.268 0.3032 0.7990 0.4396 + 90HSD HN67250 8.131 0.320 17.292 1.3062 -0.2398 3.6067 + 90HSD CA67251 8.158 0.113 17.334 0.2595 -0.0496 -0.0200 + 90HSD HA67252 8.105 0.023 17.309 0.2057 0.0297 -0.1945 + 90HSD CB67253 8.299 0.104 17.283 0.3406 -0.1456 -0.2686 + 90HSD HB167254 8.345 0.008 17.314 -1.0314 -0.9232 -0.5732 + 90HSD HB267255 8.362 0.193 17.305 0.6173 -0.2872 -0.4811 + 90HSD ND167256 8.351 0.182 17.048 0.3074 0.4066 -0.1938 + 90HSD HD167257 8.386 0.272 17.072 1.7243 0.0685 -0.9003 + 90HSD CG67258 8.300 0.080 17.132 0.2031 0.0492 0.2908 + 90HSD CE167259 8.351 0.135 16.922 0.4984 -0.6215 0.2889 + 90HSD HE167260 8.389 0.196 16.840 0.5741 0.0338 0.8062 + 90HSD NE267261 8.314 0.011 16.915 0.1683 -0.4167 0.3738 + 90HSD CD267262 8.275 -0.024 17.042 -0.6314 -0.0472 -0.6528 + 90HSD HD267263 8.262 -0.129 17.068 -0.5300 0.1231 0.0982 + 90HSD C67264 8.148 0.131 17.487 0.5502 -0.2349 0.2022 + 90HSD O67265 8.101 0.042 17.555 -0.2010 0.4025 -0.3477 + 91ILE N67266 8.193 0.245 17.543 0.6221 0.1498 0.3935 + 91ILE HN67267 8.225 0.316 17.480 2.5614 -2.1240 -1.3825 + 91ILE CA67268 8.176 0.274 17.684 0.2171 -0.0209 -0.0878 + 91ILE HA67269 8.234 0.365 17.694 -1.0337 1.4240 -3.9801 + 91ILE CB67270 8.036 0.334 17.735 -0.4832 0.3485 0.6076 + 91ILE HB67271 7.968 0.254 17.773 -2.0084 1.2944 -0.0217 + 91ILE CG267272 8.043 0.435 17.852 -0.1902 0.3003 -0.0553 + 91ILE HG2167273 7.949 0.493 17.863 0.0590 0.7823 -0.4065 + 91ILE HG2267274 8.128 0.507 17.849 -0.7673 1.0380 0.7030 + 91ILE HG2367275 8.068 0.387 17.949 1.5790 0.2764 -0.4795 + 91ILE CG167276 7.965 0.400 17.621 0.1865 -0.1912 0.4204 + 91ILE HG1167277 7.866 0.447 17.641 -0.7009 0.0407 -3.5635 + 91ILE HG1267278 7.941 0.316 17.552 2.0402 0.0620 -0.5940 + 91ILE CD67279 8.036 0.515 17.538 0.1497 0.1683 -0.5304 + 91ILE HD167280 8.065 0.595 17.609 -1.2409 0.4184 -0.2121 + 91ILE HD267281 7.964 0.544 17.459 -0.4139 -0.0200 -0.0936 + 91ILE HD367282 8.131 0.489 17.488 1.1818 4.0489 -0.9098 + 91ILE C67283 8.221 0.181 17.797 -0.7567 -0.2743 0.8807 + 91ILE O67284 8.175 0.178 17.904 0.2153 -0.9082 -0.9360 + 92ASN N67285 8.316 0.094 17.756 -0.3267 0.6818 0.3077 + 92ASN HN67286 8.368 0.113 17.673 0.9892 -0.2351 0.8854 + 92ASN CA67287 8.335 -0.031 17.827 -0.1316 0.3944 0.9312 + 92ASN HA67288 8.380 -0.001 17.920 -0.0702 1.5307 0.5435 + 92ASN CB67289 8.206 -0.120 17.846 -0.8958 0.0616 -0.9557 + 92ASN HB167290 8.161 -0.124 17.745 -1.3425 -1.1475 -0.7395 + 92ASN HB267291 8.139 -0.069 17.919 0.9092 -1.5138 2.0249 + 92ASN CG67292 8.218 -0.262 17.908 0.1731 0.2181 -0.1377 + 92ASN OD167293 8.334 -0.301 17.928 0.2399 0.2736 -0.2624 + 92ASN ND267294 8.111 -0.341 17.943 0.2115 -0.5772 -1.0145 + 92ASN HD2167295 8.130 -0.431 17.981 0.9283 -0.3296 -0.7733 + 92ASN HD2267296 8.027 -0.289 17.961 2.4831 3.8427 -1.6728 + 92ASN C67297 8.441 -0.119 17.749 -0.0882 0.6479 -0.2397 + 92ASN O67298 8.416 -0.163 17.635 -0.2953 0.2191 -0.5089 + 93PRO N67299 8.564 -0.147 17.798 0.0675 1.1150 0.0698 + 93PRO CD67300 8.616 -0.077 17.912 -0.0408 0.1256 0.2979 + 93PRO HD167301 8.559 -0.106 18.003 -0.9095 -1.2632 -0.6479 + 93PRO HD267302 8.607 0.031 17.889 -1.6574 0.1356 0.8019 + 93PRO CA67303 8.659 -0.244 17.742 -0.4291 -0.0771 -0.1136 + 93PRO HA67304 8.692 -0.193 17.652 0.2699 0.0351 0.2002 + 93PRO CB67305 8.769 -0.254 17.854 0.0365 0.4536 -0.5286 + 93PRO HB167306 8.869 -0.269 17.809 -0.3179 -3.0985 -0.3624 + 93PRO HB267307 8.752 -0.342 17.919 -0.4454 2.6831 2.6206 + 93PRO CG67308 8.757 -0.116 17.927 -0.9449 0.5363 -0.4076 + 93PRO HG167309 8.799 -0.110 18.030 -0.0503 2.4267 -0.8439 + 93PRO HG267310 8.821 -0.043 17.873 -1.8031 0.8695 -0.9815 + 93PRO C67311 8.610 -0.382 17.694 0.5093 0.4201 0.2277 + 93PRO O67312 8.656 -0.441 17.595 -0.5735 0.2242 -0.0890 + 94ILE N67313 8.514 -0.439 17.763 -0.6953 0.3082 -0.0011 + 94ILE HN67314 8.476 -0.397 17.845 3.0971 0.6248 1.8444 + 94ILE CA67315 8.451 -0.559 17.716 0.2708 0.3705 0.3550 + 94ILE HA67316 8.520 -0.639 17.692 0.5166 -0.0474 2.2860 + 94ILE CB67317 8.377 -0.622 17.831 0.3238 0.9268 -1.0328 + 94ILE HB67318 8.295 -0.550 17.854 -1.0288 -0.4279 -1.4434 + 94ILE CG267319 8.307 -0.756 17.804 -0.9472 -0.2155 1.0998 + 94ILE HG2167320 8.374 -0.821 17.744 0.4693 1.2467 1.0459 + 94ILE HG2267321 8.231 -0.735 17.726 2.9393 -1.1369 -3.3757 + 94ILE HG2367322 8.265 -0.808 17.893 -1.0772 -0.1489 1.0783 + 94ILE CG167323 8.454 -0.638 17.963 0.0834 0.3289 -0.9344 + 94ILE HG1167324 8.511 -0.546 17.988 -2.8023 1.8962 0.3709 + 94ILE HG1267325 8.527 -0.721 17.949 -0.3941 -0.3751 0.5217 + 94ILE CD67326 8.363 -0.674 18.077 0.1606 0.0720 0.3822 + 94ILE HD167327 8.418 -0.676 18.174 -0.5510 0.8325 0.8134 + 94ILE HD267328 8.309 -0.771 18.073 0.3690 -0.0862 1.1376 + 94ILE HD367329 8.293 -0.591 18.101 1.2949 1.1378 0.1094 + 94ILE C67330 8.363 -0.546 17.593 -0.2469 0.0584 0.6598 + 94ILE O67331 8.373 -0.633 17.503 -0.5217 0.4313 -0.0630 + 95ILE N67332 8.287 -0.439 17.582 -0.1665 -0.2930 -0.7026 + 95ILE HN67333 8.278 -0.367 17.651 -0.1488 1.1005 -2.1210 + 95ILE CA67334 8.221 -0.399 17.462 -0.2772 0.7056 0.1246 + 95ILE HA67335 8.162 -0.484 17.433 0.3275 0.1740 0.4382 + 95ILE CB67336 8.121 -0.294 17.495 0.8634 -0.3709 -0.0600 + 95ILE HB67337 8.168 -0.207 17.545 -1.2996 1.1089 -0.4632 + 95ILE CG267338 8.050 -0.249 17.365 1.0714 0.4122 0.8295 + 95ILE HG2167339 8.115 -0.181 17.307 -0.4519 0.9978 -0.2675 + 95ILE HG2267340 7.957 -0.200 17.403 -0.2144 -1.3222 0.0595 + 95ILE HG2367341 8.027 -0.340 17.307 -1.5782 0.9913 0.8051 + 95ILE CG167342 8.013 -0.336 17.598 0.1256 0.0938 0.1480 + 95ILE HG1167343 7.947 -0.251 17.625 -2.1448 -1.4691 -0.1405 + 95ILE HG1267344 8.055 -0.366 17.697 0.1012 1.6820 0.6567 + 95ILE CD67345 7.923 -0.448 17.549 -0.1029 0.1287 -0.2021 + 95ILE HD167346 7.862 -0.410 17.464 1.4956 -0.5058 -1.6933 + 95ILE HD267347 7.866 -0.480 17.639 1.2050 -1.4774 0.0895 + 95ILE HD367348 7.977 -0.536 17.509 2.6374 1.3742 0.5508 + 95ILE C67349 8.316 -0.369 17.345 -0.3937 0.1666 0.1629 + 95ILE O67350 8.284 -0.403 17.231 -0.1686 -0.4234 -0.2059 + 96THR N67351 8.431 -0.301 17.368 0.1371 0.6245 0.0045 + 96THR HN67352 8.440 -0.273 17.463 -0.7878 -2.0532 0.9643 + 96THR CA67353 8.538 -0.277 17.272 0.2442 0.0637 0.1916 + 96THR HA67354 8.499 -0.228 17.184 0.2277 -0.1425 0.0825 + 96THR CB67355 8.654 -0.185 17.324 -0.2706 0.4986 -0.0379 + 96THR HB67356 8.709 -0.248 17.397 0.2071 -2.2044 -2.5016 + 96THR OG167357 8.588 -0.071 17.384 0.4767 0.1451 0.6486 + 96THR HG167358 8.640 -0.047 17.461 -0.2037 1.8813 0.6268 + 96THR CG267359 8.749 -0.133 17.216 -0.3574 -0.8712 0.1698 + 96THR HG2167360 8.766 -0.205 17.132 -0.9548 -2.4431 1.3408 + 96THR HG2267361 8.851 -0.115 17.256 -0.4426 -1.5075 0.7024 + 96THR HG2367362 8.709 -0.044 17.164 0.1133 -0.5307 0.3830 + 96THR C67363 8.611 -0.394 17.211 0.0140 0.0069 0.0091 + 96THR O67364 8.614 -0.414 17.088 0.1699 -0.1338 0.0199 + 97PHE N67365 8.644 -0.487 17.306 -0.2757 -0.1101 0.2743 + 97PHE HN67366 8.649 -0.467 17.403 1.8258 -2.3748 0.7337 + 97PHE CA67367 8.694 -0.624 17.276 -0.1763 -0.5392 0.2138 + 97PHE HA67368 8.776 -0.607 17.207 -1.8785 0.3445 -1.7010 + 97PHE CB67369 8.753 -0.684 17.405 -0.0495 -0.5399 -0.8102 + 97PHE HB167370 8.674 -0.684 17.484 -0.2188 -1.6587 -0.9594 + 97PHE HB267371 8.833 -0.613 17.434 -0.4581 0.2666 -1.6244 + 97PHE CG67372 8.795 -0.831 17.398 -0.1592 -0.7585 0.3425 + 97PHE CD167373 8.713 -0.933 17.445 -0.1698 0.0295 -0.0463 + 97PHE HD167374 8.622 -0.907 17.497 0.2075 -0.4301 0.8741 + 97PHE CE167375 8.754 -1.062 17.427 0.5842 -0.0521 0.4398 + 97PHE HE167376 8.684 -1.137 17.461 1.9621 -0.7418 1.9314 + 97PHE CZ67377 8.870 -1.091 17.353 -0.7771 -0.1486 0.0260 + 97PHE HZ67378 8.912 -1.191 17.353 0.6139 0.3862 -1.7762 + 97PHE CD267379 8.909 -0.859 17.330 -0.0705 0.3546 -0.5767 + 97PHE HD267380 8.973 -0.778 17.298 0.8466 0.3415 1.1048 + 97PHE CE267381 8.951 -0.992 17.303 -0.0258 0.0593 -0.2629 + 97PHE HE267382 9.044 -1.019 17.255 -0.8583 -1.4979 -1.0686 + 97PHE C67383 8.603 -0.718 17.201 -0.2160 0.1750 0.5230 + 97PHE O67384 8.636 -0.793 17.112 -0.7102 0.3388 0.1991 + 98ALA N67385 8.470 -0.709 17.234 0.4786 0.3567 0.5777 + 98ALA HN67386 8.434 -0.650 17.306 -0.7156 -0.5839 0.7841 + 98ALA CA67387 8.368 -0.777 17.153 0.0442 -0.1636 0.5753 + 98ALA HA67388 8.405 -0.877 17.136 -2.0134 -0.7443 -0.8583 + 98ALA CB67389 8.231 -0.769 17.211 0.0943 0.2251 -0.3312 + 98ALA HB167390 8.221 -0.676 17.271 -0.4954 -0.3000 0.4027 + 98ALA HB267391 8.206 -0.838 17.295 0.7765 -0.3285 -0.5757 + 98ALA HB367392 8.147 -0.775 17.138 0.8702 -1.0397 -1.1520 + 98ALA C67393 8.367 -0.718 17.010 -0.3198 -0.3392 0.2580 + 98ALA O67394 8.359 -0.787 16.910 0.3886 0.0532 0.2783 + 99ALA N67395 8.372 -0.583 16.997 1.0952 -0.6397 0.6093 + 99ALA HN67396 8.373 -0.530 17.082 -2.0938 -0.8286 0.8718 + 99ALA CA67397 8.382 -0.519 16.866 0.7829 0.0269 0.4643 + 99ALA HA67398 8.304 -0.552 16.799 2.1120 0.0206 -1.1462 + 99ALA CB67399 8.382 -0.370 16.889 -0.0723 -0.2914 -0.7849 + 99ALA HB167400 8.354 -0.323 16.792 -2.9615 -0.6982 -0.2358 + 99ALA HB267401 8.477 -0.331 16.929 0.5529 -1.4700 -1.0792 + 99ALA HB367402 8.302 -0.356 16.966 -0.0395 0.2775 -0.8471 + 99ALA C67403 8.505 -0.568 16.778 -0.0796 0.0401 0.8004 + 99ALA O67404 8.489 -0.608 16.660 -0.2626 0.4685 -0.6191 + 100PHE N67405 8.620 -0.587 16.840 -0.3613 0.2018 -0.1936 + 100PHE HN67406 8.630 -0.549 16.932 -0.0085 0.0850 -0.1810 + 100PHE CA67407 8.740 -0.657 16.799 -0.0777 0.6675 -0.2484 + 100PHE HA67408 8.768 -0.620 16.702 -0.9947 0.4767 -0.5915 + 100PHE CB67409 8.852 -0.648 16.904 -0.9271 0.4001 0.6193 + 100PHE HB167410 8.810 -0.683 17.001 -0.0892 -1.7651 0.2566 + 100PHE HB267411 8.882 -0.541 16.916 2.9085 0.0023 -3.1617 + 100PHE CG67412 8.970 -0.726 16.882 -0.1056 -0.1787 -0.0236 + 100PHE CD167413 9.042 -0.697 16.768 0.0933 -0.0252 0.0779 + 100PHE HD167414 9.022 -0.618 16.696 -3.0479 -1.2843 -0.6134 + 100PHE CE167415 9.146 -0.780 16.732 -0.1551 0.4939 0.2143 + 100PHE HE167416 9.202 -0.754 16.643 -0.1366 -0.2044 0.0107 + 100PHE CZ67417 9.184 -0.893 16.807 -0.7376 0.1184 -0.8199 + 100PHE HZ67418 9.260 -0.959 16.766 -1.7529 -0.1350 -2.4225 + 100PHE CD267419 9.003 -0.842 16.959 0.2419 -0.2928 0.3813 + 100PHE HD267420 8.942 -0.861 17.046 0.9103 -0.8128 0.7404 + 100PHE CE267421 9.112 -0.924 16.924 -0.2501 0.0277 -0.4746 + 100PHE HE267422 9.128 -1.015 16.979 0.4822 0.2698 -0.2855 + 100PHE C67423 8.720 -0.804 16.764 0.3831 0.8434 0.7131 + 100PHE O67424 8.776 -0.861 16.665 0.1390 0.3815 0.0296 + 101LEU N67425 8.639 -0.883 16.842 -0.3545 -0.0101 0.7617 + 101LEU HN67426 8.591 -0.841 16.919 -1.4266 -1.0781 0.7134 + 101LEU CA67427 8.604 -1.020 16.804 0.3480 -0.2648 0.1690 + 101LEU HA67428 8.700 -1.067 16.788 0.6606 0.4254 -0.0012 + 101LEU CB67429 8.527 -1.088 16.926 -0.1573 0.3067 0.3323 + 101LEU HB167430 8.481 -1.186 16.901 0.0627 -0.1838 1.7335 + 101LEU HB267431 8.453 -1.015 16.963 0.3094 0.9821 -0.0464 + 101LEU CG67432 8.620 -1.133 17.034 0.0107 -0.3052 -0.9948 + 101LEU HG67433 8.679 -1.047 17.073 0.5798 -0.3652 -1.7043 + 101LEU CD167434 8.538 -1.184 17.159 -0.4809 -0.1439 0.4339 + 101LEU HD1167435 8.473 -1.106 17.205 0.6211 -0.2099 2.1984 + 101LEU HD1267436 8.609 -1.212 17.240 0.6961 0.2640 -0.4438 + 101LEU HD1367437 8.475 -1.271 17.132 -1.7325 1.2503 -1.4123 + 101LEU CD267438 8.725 -1.239 16.993 0.1811 0.8527 -0.0695 + 101LEU HD2167439 8.791 -1.212 16.908 -0.5384 -0.0216 -0.9233 + 101LEU HD2267440 8.666 -1.326 16.956 0.7552 0.1234 0.6955 + 101LEU HD2367441 8.792 -1.275 17.074 0.4486 0.0931 -0.6200 + 101LEU C67442 8.523 -1.018 16.675 -0.5001 0.5760 -0.2078 + 101LEU O67443 8.555 -1.097 16.583 0.3639 -0.0909 -0.2242 + 102THR N67444 8.422 -0.937 16.665 0.0839 -0.1382 0.3098 + 102THR HN67445 8.409 -0.880 16.745 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8.703 -0.719 16.402 0.1018 -0.9012 -0.5855 + 103GLY C67463 8.568 -0.593 16.303 0.2362 0.2375 -0.6815 + 103GLY O67464 8.620 -0.534 16.208 0.1257 -0.1771 -0.7248 + 104LEU N67465 8.478 -0.535 16.379 0.0845 0.3179 -0.3785 + 104LEU HN67466 8.452 -0.585 16.461 -1.3253 1.2748 -0.2227 + 104LEU CA67467 8.426 -0.403 16.362 -0.0528 -0.1450 -0.3586 + 104LEU HA67468 8.389 -0.398 16.261 -0.9466 0.0227 -0.0256 + 104LEU CB67469 8.305 -0.377 16.449 0.4022 -0.2521 -1.0420 + 104LEU HB167470 8.263 -0.275 16.434 -2.2324 -1.2737 -1.1946 + 104LEU HB267471 8.330 -0.396 16.555 3.4125 -1.1354 -1.8084 + 104LEU CG67472 8.181 -0.458 16.407 0.4829 -0.7652 -0.2218 + 104LEU HG67473 8.210 -0.565 16.402 2.7956 -0.2151 0.3944 + 104LEU CD167474 8.073 -0.456 16.514 -0.2669 0.0775 0.4140 + 104LEU HD1167475 8.123 -0.484 16.609 0.8352 -0.2216 -0.2347 + 104LEU HD1267476 7.989 -0.529 16.505 0.2635 -0.6744 1.4129 + 104LEU HD1367477 8.033 -0.353 16.519 -0.1926 0.0554 1.8176 + 104LEU CD267478 8.126 -0.421 16.270 0.1625 0.2309 -0.2018 + 104LEU HD2167479 8.024 -0.464 16.256 -0.2745 0.9840 0.6026 + 104LEU HD2267480 8.201 -0.462 16.199 1.2824 0.6171 0.7192 + 104LEU HD2367481 8.115 -0.310 16.260 -0.4891 0.3595 1.6954 + 104LEU C67482 8.523 -0.293 16.391 -0.1510 0.2923 -0.1332 + 104LEU O67483 8.522 -0.191 16.319 0.6702 -0.0209 -0.0206 + 105ILE N67484 8.611 -0.320 16.492 0.5300 0.1124 0.4114 + 105ILE HN67485 8.613 -0.405 16.545 1.5893 1.0658 1.9887 + 105ILE CA67486 8.718 -0.232 16.535 -0.5990 -0.6844 -0.3730 + 105ILE HA67487 8.740 -0.161 16.456 -1.7357 -0.0709 -0.1707 + 105ILE CB67488 8.694 -0.167 16.674 0.5630 1.1241 -0.5706 + 105ILE HB67489 8.684 -0.259 16.735 -0.2332 1.5112 -0.1082 + 105ILE CG267490 8.806 -0.079 16.741 0.1776 0.6455 0.1538 + 105ILE HG2167491 8.763 -0.046 16.838 -2.0486 1.9097 -1.1806 + 105ILE HG2267492 8.820 0.011 16.677 1.3386 -0.6157 -1.4458 + 105ILE HG2367493 8.898 -0.139 16.756 -0.7537 -1.6469 -2.4050 + 105ILE CG167494 8.548 -0.110 16.681 -0.2373 -0.2081 -0.1501 + 105ILE HG1167495 8.529 -0.092 16.789 0.9753 0.3040 -0.0036 + 105ILE HG1267496 8.468 -0.183 16.654 -1.7421 0.8083 1.3649 + 105ILE CD67497 8.530 0.017 16.594 -0.8194 -0.0021 0.6826 + 105ILE HD167498 8.622 0.079 16.604 -1.6744 1.4311 -0.1214 + 105ILE HD267499 8.444 0.074 16.634 -2.3018 -2.8084 1.7664 + 105ILE HD367500 8.519 -0.013 16.487 0.6743 -0.3723 0.6077 + 105ILE C67501 8.846 -0.315 16.533 0.3289 -0.8872 0.3008 + 105ILE O67502 8.842 -0.413 16.594 -0.5770 0.2702 -0.0775 + 106SER N67503 8.954 -0.254 16.467 -0.1262 -0.0178 -0.0691 + 106SER HN67504 8.938 -0.173 16.410 0.4961 -1.3146 -2.1714 + 106SER CA67505 9.090 -0.315 16.475 -1.0864 -0.4959 0.3777 + 106SER HA67506 9.073 -0.420 16.458 1.0970 -1.0658 1.4200 + 106SER CB67507 9.194 -0.263 16.369 -0.3039 -0.2274 -0.5232 + 106SER HB167508 9.136 -0.249 16.275 -0.0228 0.2994 -0.6204 + 106SER HB267509 9.283 -0.327 16.355 -1.6637 -2.3851 0.2480 + 106SER OG67510 9.232 -0.132 16.401 0.0473 -0.9115 0.5815 + 106SER HG167511 9.302 -0.107 16.340 -0.3536 1.4667 1.0010 + 106SER C67512 9.164 -0.325 16.609 0.3516 -0.1484 0.1984 + 106SER O67513 9.133 -0.252 16.705 -0.1852 -0.3664 0.0581 + 107LEU N67514 9.258 -0.416 16.633 -0.4523 -0.3435 -0.4120 + 107LEU HN67515 9.290 -0.487 16.571 3.8403 1.3636 -0.4972 + 107LEU CA67516 9.336 -0.426 16.758 0.0871 0.6914 -0.4439 + 107LEU HA67517 9.261 -0.453 16.831 0.4092 -0.1480 -0.4189 + 107LEU CB67518 9.442 -0.535 16.761 -0.2456 -0.6398 0.7801 + 107LEU HB167519 9.517 -0.522 16.680 -1.2095 -1.3401 -0.2518 + 107LEU HB267520 9.407 -0.637 16.735 0.8106 -0.6398 -0.7270 + 107LEU CG67521 9.500 -0.567 16.894 0.2103 0.5946 -0.4916 + 107LEU HG67522 9.549 -0.480 16.945 -1.6616 0.8578 0.9544 + 107LEU CD167523 9.401 -0.627 16.996 0.3479 0.5936 -0.0601 + 107LEU HD1167524 9.343 -0.709 16.947 0.3480 -0.7391 2.0436 + 107LEU HD1267525 9.336 -0.541 17.022 -0.1123 1.3592 -3.2718 + 107LEU HD1367526 9.459 -0.670 17.080 -1.2725 -0.7781 0.4267 + 107LEU CD267527 9.617 -0.671 16.882 -0.0377 -0.4536 -0.3804 + 107LEU HD2167528 9.694 -0.621 16.820 0.1219 1.7003 1.4313 + 107LEU HD2267529 9.576 -0.765 16.838 -0.6991 0.0575 -0.8722 + 107LEU HD2367530 9.658 -0.684 16.984 -0.3130 2.7783 0.2343 + 107LEU C67531 9.404 -0.299 16.802 0.8412 -0.5033 -0.1293 + 107LEU O67532 9.410 -0.261 16.919 0.0443 0.8522 0.1170 + 108SER N67533 9.464 -0.222 16.711 0.0150 -0.5694 0.5116 + 108SER HN67534 9.462 -0.249 16.615 2.7015 0.0126 0.2227 + 108SER CA67535 9.533 -0.102 16.735 0.3493 0.0341 -0.6421 + 108SER HA67536 9.605 -0.117 16.814 0.7198 1.1877 -0.7411 + 108SER CB67537 9.620 -0.056 16.620 0.2066 0.6098 -0.9599 + 108SER HB167538 9.711 -0.120 16.623 -0.1981 0.0609 0.6448 + 108SER HB267539 9.642 0.052 16.634 -0.3583 0.6264 -0.1349 + 108SER OG67540 9.548 -0.062 16.496 0.1713 -0.0476 0.1932 + 108SER HG167541 9.506 0.025 16.497 -0.8938 -0.5465 0.3046 + 108SER C67542 9.445 0.012 16.786 0.0112 -0.2011 0.7444 + 108SER O67543 9.468 0.086 16.886 0.2352 0.4973 -0.0307 + 109LYS N67544 9.328 0.027 16.726 -0.1491 0.5641 0.3075 + 109LYS HN67545 9.321 -0.031 16.645 -0.7639 0.2744 0.5653 + 109LYS CA67546 9.219 0.116 16.762 -0.7188 0.3301 0.2711 + 109LYS HA67547 9.269 0.210 16.774 -0.1865 -0.1437 2.0923 + 109LYS CB67548 9.117 0.125 16.648 0.0438 0.0131 0.1268 + 109LYS HB167549 9.035 0.051 16.653 -1.6622 1.8375 0.3645 + 109LYS HB267550 9.176 0.108 16.556 -0.1545 0.9754 -0.1907 + 109LYS CG67551 9.058 0.265 16.636 0.0763 -0.0740 -0.0734 + 109LYS HG167552 9.134 0.331 16.588 0.8347 -1.1180 -0.3406 + 109LYS HG267553 9.042 0.313 16.735 -1.2239 -0.6131 0.0070 + 109LYS CD67554 8.935 0.269 16.546 0.5610 0.5837 0.4589 + 109LYS HD167555 8.889 0.369 16.559 0.9178 0.6229 1.5794 + 109LYS HD267556 8.861 0.201 16.593 0.8794 0.0250 0.1602 + 109LYS CE67557 8.953 0.223 16.396 -0.3357 0.0030 -0.3294 + 109LYS HE167558 8.854 0.212 16.348 0.2938 -2.2135 -1.2341 + 109LYS HE267559 9.008 0.126 16.397 -0.4923 -0.1215 2.2303 + 109LYS NZ67560 9.039 0.322 16.319 0.3269 -0.6666 -0.0042 + 109LYS HZ167561 9.052 0.271 16.230 -0.1689 0.2433 -0.6223 + 109LYS HZ267562 9.136 0.329 16.357 1.0923 -1.3709 -1.7134 + 109LYS HZ367563 8.988 0.413 16.314 -0.1817 -1.0186 -1.5520 + 109LYS C67564 9.148 0.081 16.889 0.6393 0.0848 0.0545 + 109LYS O67565 9.103 0.172 16.963 0.3591 0.2948 -0.1608 + 110THR N67566 9.140 -0.052 16.914 -0.7260 0.5961 -0.4300 + 110THR HN67567 9.155 -0.108 16.833 -1.4028 -1.5541 0.8362 + 110THR CA67568 9.079 -0.104 17.036 -0.0579 0.2863 0.0795 + 110THR HA67569 8.978 -0.070 17.047 -0.5405 -1.0258 -0.1779 + 110THR CB67570 9.089 -0.256 17.046 -0.4852 -0.4424 -0.2511 + 110THR HB67571 9.193 -0.290 17.024 0.6542 0.7595 2.6702 + 110THR OG167572 9.007 -0.317 16.952 -0.1920 0.6646 0.0127 + 110THR HG167573 9.046 -0.309 16.865 0.1627 2.0372 0.2748 + 110THR CG267574 9.050 -0.322 17.177 0.1651 -0.4094 0.4854 + 110THR HG2167575 9.105 -0.273 17.260 -1.5453 1.8644 0.3663 + 110THR HG2267576 9.056 -0.433 17.179 -1.4594 -0.5519 -0.7240 + 110THR HG2367577 8.942 -0.304 17.191 0.7108 3.0883 1.2328 + 110THR C67578 9.162 -0.066 17.150 0.1972 0.0060 -0.5464 + 110THR O67579 9.108 -0.017 17.258 0.1076 -0.4900 0.0537 + 111PHE N67580 9.304 -0.073 17.138 0.9467 -0.4070 -0.5981 + 111PHE HN67581 9.356 -0.105 17.058 1.3467 -1.2652 -0.0181 + 111PHE CA67582 9.390 -0.033 17.245 -0.7444 0.6971 -0.6165 + 111PHE HA67583 9.368 -0.095 17.330 0.9699 0.3050 -0.4291 + 111PHE CB67584 9.542 -0.068 17.205 0.1049 0.0536 -0.2135 + 111PHE HB167585 9.569 -0.022 17.107 0.2055 -1.8299 -1.1313 + 111PHE HB267586 9.539 -0.179 17.197 0.2820 -0.1744 2.1887 + 111PHE CG67587 9.643 -0.029 17.315 0.0097 0.6119 0.1357 + 111PHE CD167588 9.636 -0.084 17.443 -0.6838 -0.2471 -0.1337 + 111PHE HD167589 9.555 -0.150 17.470 -0.0831 -0.3312 1.6345 + 111PHE CE167590 9.717 -0.030 17.545 0.3946 -0.1922 -0.0874 + 111PHE HE167591 9.714 -0.061 17.648 2.9873 0.9925 0.4260 + 111PHE CZ67592 9.815 0.069 17.509 0.1107 -0.2389 0.3845 + 111PHE HZ67593 9.874 0.104 17.592 0.3865 -0.1756 0.1606 + 111PHE CD267594 9.752 0.054 17.282 0.1183 -0.4306 -0.4745 + 111PHE HD267595 9.749 0.088 17.179 2.0237 -0.3113 -0.5312 + 111PHE CE267596 9.838 0.107 17.379 -0.0121 -0.2913 -0.0994 + 111PHE HE267597 9.915 0.178 17.353 -0.2290 0.0283 0.1250 + 111PHE C67598 9.372 0.113 17.283 0.1464 0.5583 -0.0544 + 111PHE O67599 9.357 0.142 17.399 -0.2479 0.6505 0.0438 + 112ILE N67600 9.366 0.205 17.187 0.6780 -0.2615 -0.8043 + 112ILE HN67601 9.397 0.169 17.100 1.2673 -3.8899 0.7189 + 112ILE CA67602 9.337 0.346 17.203 0.3795 -0.2725 -0.0358 + 112ILE HA67603 9.404 0.390 17.275 -0.2594 1.6451 -0.5530 + 112ILE CB67604 9.343 0.422 17.065 0.2885 0.1885 0.3261 + 112ILE HB67605 9.279 0.370 16.991 -2.1626 2.0015 1.0380 + 112ILE CG267606 9.280 0.560 17.082 -0.1295 -0.3877 -0.0619 + 112ILE HG2167607 9.169 0.566 17.069 -0.5564 1.2698 3.1612 + 112ILE HG2267608 9.313 0.627 16.999 -1.9381 -0.9363 -1.2867 + 112ILE HG2367609 9.296 0.613 17.179 2.7895 0.4236 -0.8893 + 112ILE CG167610 9.484 0.431 17.001 -0.7785 -0.0341 -0.1578 + 112ILE HG1167611 9.473 0.490 16.908 -1.5999 1.4610 0.8495 + 112ILE HG1267612 9.529 0.338 16.960 1.1580 0.9793 -0.4461 + 112ILE CD67613 9.588 0.485 17.106 -0.2460 -0.6762 -0.6821 + 112ILE HD167614 9.688 0.476 17.059 -0.1558 -1.3846 -0.3721 + 112ILE HD267615 9.578 0.417 17.194 -2.2327 -0.2179 -0.4989 + 112ILE HD367616 9.568 0.589 17.140 3.0369 0.4588 -1.8042 + 112ILE C67617 9.199 0.369 17.266 -0.0167 0.7270 -0.0340 + 112ILE O67618 9.196 0.438 17.371 0.0348 0.1165 0.8555 + 113TYR N67619 9.091 0.307 17.221 -0.0433 0.3958 0.0957 + 113TYR HN67620 9.081 0.261 17.133 -0.3133 1.6583 -0.5711 + 113TYR CA67621 8.968 0.310 17.295 0.6495 0.1701 0.1244 + 113TYR HA67622 8.953 0.416 17.310 0.6105 0.1955 -0.0823 + 113TYR CB67623 8.855 0.243 17.211 -0.3164 0.6101 0.3122 + 113TYR HB167624 8.756 0.248 17.262 -1.8858 -0.0502 -2.4506 + 113TYR HB267625 8.872 0.134 17.204 -1.1431 0.4848 0.1083 + 113TYR CG67626 8.823 0.302 17.082 -0.5719 0.0622 0.2199 + 113TYR CD167627 8.834 0.443 17.056 -0.1819 0.6051 0.6175 + 113TYR HD167628 8.888 0.501 17.130 2.6186 -1.5584 0.4486 + 113TYR CE167629 8.769 0.503 16.945 -0.7803 0.0845 -1.6585 + 113TYR HE167630 8.761 0.609 16.924 -1.1556 0.6766 1.0983 + 113TYR CZ67631 8.706 0.420 16.850 0.4683 -0.3916 -0.1476 + 113TYR OH67632 8.655 0.481 16.730 0.3514 -0.0287 -0.4216 + 113TYR HH67633 8.595 0.418 16.689 1.4874 -2.0036 0.8127 + 113TYR CD267634 8.775 0.219 16.978 -0.5243 0.4767 -1.0978 + 113TYR HD267635 8.764 0.114 16.998 -1.5476 0.8514 0.5203 + 113TYR CE267636 8.717 0.281 16.865 -0.2055 0.2192 -0.0146 + 113TYR HE267637 8.665 0.220 16.793 -1.1385 0.9374 0.0408 + 113TYR C67638 8.969 0.260 17.438 0.3361 0.4836 0.8463 + 113TYR O67639 8.924 0.327 17.532 0.1968 0.4493 -0.0185 + 114ILE N67640 9.035 0.143 17.465 0.5672 0.2968 0.3818 + 114ILE HN67641 9.063 0.090 17.385 -0.9726 -0.7306 0.4600 + 114ILE CA67642 9.046 0.090 17.597 0.0859 -0.0033 -0.5383 + 114ILE HA67643 8.945 0.082 17.635 0.1152 -0.6581 -0.5789 + 114ILE CB67644 9.099 -0.059 17.596 0.0228 -0.3714 -0.1860 + 114ILE HB67645 9.193 -0.068 17.537 1.2707 2.4158 1.1786 + 114ILE CG267646 9.144 -0.089 17.739 0.3087 -0.0707 -0.5433 + 114ILE HG2167647 9.225 -0.021 17.771 0.4983 -0.4210 -0.2690 + 114ILE HG2267648 9.194 -0.188 17.728 2.9694 1.2371 -0.9963 + 114ILE HG2367649 9.063 -0.082 17.815 0.3599 0.2700 -0.5204 + 114ILE CG167650 8.984 -0.146 17.548 -0.6602 -0.7131 -0.2109 + 114ILE HG1167651 8.948 -0.105 17.451 1.0408 -0.6310 -0.8407 + 114ILE HG1267652 8.911 -0.138 17.631 0.7733 0.3877 0.9951 + 114ILE CD67653 9.015 -0.295 17.526 0.1507 -0.0759 0.2894 + 114ILE HD167654 9.114 -0.298 17.476 -0.3450 -0.6965 -0.6960 + 114ILE HD267655 8.942 -0.339 17.455 0.8058 0.1369 -0.5291 + 114ILE HD367656 9.024 -0.357 17.618 -1.5758 -1.2259 -0.2703 + 114ILE C67657 9.119 0.189 17.689 -0.6369 0.7251 0.3798 + 114ILE O67658 9.074 0.222 17.798 -0.6493 -0.0945 -0.1338 + 115LEU N67659 9.226 0.242 17.632 -0.1033 0.0654 -0.2303 + 115LEU HN67660 9.258 0.196 17.549 0.3616 -0.3450 0.1734 + 115LEU CA67661 9.307 0.343 17.700 -1.0648 0.7378 0.0354 + 115LEU HA67662 9.343 0.304 17.794 -0.7023 0.7708 -0.0910 + 115LEU CB67663 9.427 0.383 17.610 0.2757 -1.1630 -0.1059 + 115LEU HB167664 9.383 0.390 17.508 -1.7334 -0.1954 0.7684 + 115LEU HB267665 9.490 0.292 17.601 -0.2879 -1.3597 -2.7535 + 115LEU CG67666 9.499 0.516 17.640 0.1981 0.0236 -0.4049 + 115LEU HG67667 9.426 0.599 17.636 -0.0415 -0.2318 -1.9820 + 115LEU CD167668 9.548 0.515 17.785 -0.1794 -0.5283 0.4010 + 115LEU HD1167669 9.472 0.513 17.866 -1.2301 2.0734 -0.4309 + 115LEU HD1267670 9.595 0.614 17.805 -0.3118 -1.0354 3.8073 + 115LEU HD1367671 9.614 0.427 17.800 2.9218 0.5068 -4.8006 + 115LEU CD267672 9.620 0.530 17.545 -0.0824 0.3981 0.5526 + 115LEU HD2167673 9.691 0.445 17.543 2.0925 2.1112 -2.2635 + 115LEU HD2267674 9.675 0.622 17.575 -1.6192 1.1717 1.1472 + 115LEU HD2367675 9.586 0.535 17.439 -0.7805 -0.9571 0.6955 + 115LEU C67676 9.226 0.466 17.733 -0.7829 -0.1824 -0.1625 + 115LEU O67677 9.225 0.498 17.850 -0.3019 0.0257 0.1706 + 116ALA N67678 9.156 0.532 17.642 0.4178 0.5169 0.7829 + 116ALA HN67679 9.166 0.511 17.545 -0.1401 3.6718 -0.0820 + 116ALA CA67680 9.054 0.639 17.667 -0.4005 -0.5765 1.3302 + 116ALA HA67681 9.098 0.724 17.717 1.5271 -1.6067 1.4736 + 116ALA CB67682 8.976 0.668 17.538 -0.3012 -0.9179 -0.0297 + 116ALA HB167683 8.917 0.578 17.507 -1.2891 -0.0893 -0.6423 + 116ALA HB267684 9.049 0.688 17.457 0.1544 -0.2850 0.5288 + 116ALA HB367685 8.901 0.748 17.558 1.2947 0.6968 -0.2202 + 116ALA C67686 8.946 0.604 17.769 0.2993 -0.3039 0.3961 + 116ALA O67687 8.911 0.686 17.856 -0.1414 -0.3639 0.1225 + 117GLN N67688 8.886 0.485 17.768 -0.1672 -0.4751 0.7852 + 117GLN HN67689 8.920 0.416 17.705 -1.9394 -3.4269 2.7985 + 117GLN CA67690 8.788 0.440 17.863 0.3730 0.5451 0.5922 + 117GLN HA67691 8.718 0.521 17.878 1.3278 1.6535 -0.7329 + 117GLN CB67692 8.710 0.310 17.826 -0.3192 0.2515 -0.0128 + 117GLN HB167693 8.628 0.279 17.894 -0.7453 -0.8987 -1.0191 + 117GLN HB267694 8.779 0.223 17.831 -0.8373 -0.1407 0.5137 + 117GLN CG67695 8.638 0.317 17.690 0.9106 -0.1592 -0.1440 + 117GLN HG167696 8.697 0.376 17.617 -1.2127 -2.2092 -3.8616 + 117GLN HG267697 8.540 0.368 17.704 -0.3134 -1.8688 -1.9616 + 117GLN CD67698 8.615 0.186 17.612 -0.8697 -0.8081 -0.0758 + 117GLN OE167699 8.681 0.084 17.630 0.4485 -0.8080 -0.2774 + 117GLN NE267700 8.525 0.186 17.517 -0.2211 -0.2487 0.1232 + 117GLN HE2167701 8.467 0.267 17.510 0.9504 0.5711 -0.4027 + 117GLN HE2267702 8.533 0.110 17.452 -1.2956 -0.1374 -0.1584 + 117GLN C67703 8.849 0.419 18.000 -0.7019 0.2531 -0.2498 + 117GLN O67704 8.796 0.444 18.103 -0.7984 -0.0858 -0.4483 + 118CYS N67705 8.975 0.364 18.006 -0.8620 0.1073 -1.1544 + 118CYS HN67706 9.017 0.340 17.919 -3.0968 -0.7195 -2.0820 + 118CYS CA67707 9.051 0.339 18.133 0.0471 0.3224 -0.2279 + 118CYS HA67708 8.990 0.282 18.202 1.2764 0.7029 1.2252 + 118CYS CB67709 9.175 0.251 18.102 0.0632 0.4515 0.1545 + 118CYS HB167710 9.240 0.251 18.193 2.9595 0.5086 -1.7878 + 118CYS HB267711 9.235 0.301 18.023 -1.0211 2.7027 0.6803 + 118CYS SG67712 9.135 0.074 18.069 0.1957 -0.2634 -0.2986 + 118CYS HG167713 9.088 0.114 17.951 -0.0783 -0.2820 -0.1969 + 118CYS C67714 9.093 0.462 18.211 -0.0439 -0.3078 0.9801 + 118CYS O67715 9.085 0.477 18.333 -0.5353 0.1501 0.9569 + 119VAL N67716 9.146 0.565 18.140 0.2008 0.6480 0.4607 + 119VAL HN67717 9.173 0.541 18.047 -0.5088 -0.2845 0.4690 + 119VAL CA67718 9.173 0.699 18.188 -0.0828 0.0462 0.0370 + 119VAL HA67719 9.215 0.693 18.288 0.3347 1.2232 -0.0508 + 119VAL CB67720 9.290 0.756 18.103 1.2492 -0.3585 -0.1441 + 119VAL HB67721 9.273 0.760 17.993 0.1408 -0.2935 0.0164 + 119VAL CG167722 9.323 0.898 18.159 0.3539 0.1281 -0.8853 + 119VAL HG1167723 9.337 0.898 18.270 -0.2019 3.2453 -0.7042 + 119VAL HG1267724 9.240 0.970 18.140 1.3790 0.9945 -2.2236 + 119VAL HG1367725 9.409 0.943 18.105 0.4659 0.6150 -0.3209 + 119VAL CG267726 9.407 0.651 18.124 -0.9334 0.6021 0.5321 + 119VAL HG2167727 9.436 0.633 18.230 0.5542 1.1435 0.2489 + 119VAL HG2267728 9.497 0.692 18.073 -0.6146 0.0659 0.6585 + 119VAL HG2367729 9.378 0.554 18.079 -1.6149 0.3309 1.5178 + 119VAL C67730 9.047 0.792 18.194 0.3205 -0.2739 0.3741 + 119VAL O67731 9.040 0.887 18.270 0.1730 -0.8136 0.2440 + 120GLY N67732 8.938 0.746 18.133 -0.5091 -0.2972 -0.4025 + 120GLY HN67733 8.947 0.669 18.071 -0.7338 -1.5125 1.0312 + 120GLY CA67734 8.803 0.797 18.154 0.5562 -0.3923 0.1325 + 120GLY HA167735 8.731 0.762 18.082 0.3457 -0.7337 0.5060 + 120GLY HA267736 8.815 0.904 18.142 0.8888 -0.6653 -2.2780 + 120GLY C67737 8.738 0.765 18.285 0.2495 -0.1522 -0.8198 + 120GLY O67738 8.680 0.845 18.357 -0.2612 0.3347 0.0906 + 121ALA N67739 8.752 0.640 18.333 0.1127 0.5179 -0.3432 + 121ALA HN67740 8.782 0.567 18.272 -0.1227 -0.0439 0.2073 + 121ALA CA67741 8.724 0.599 18.471 0.7899 -0.5111 0.5045 + 121ALA HA67742 8.619 0.611 18.493 0.6530 2.7582 -1.3207 + 121ALA CB67743 8.755 0.450 18.497 0.3751 0.1859 0.0819 + 121ALA HB167744 8.700 0.393 18.419 -0.7869 0.8232 0.4059 + 121ALA HB267745 8.731 0.418 18.600 1.1599 -0.6651 0.0148 + 121ALA HB367746 8.861 0.429 18.473 0.1933 -1.0842 0.3020 + 121ALA C67747 8.797 0.677 18.581 -0.2127 0.5550 0.2673 + 121ALA O67748 8.736 0.712 18.681 0.0771 0.3134 0.0254 + 122ILE N67749 8.929 0.699 18.568 -0.5027 -0.0743 0.1014 + 122ILE HN67750 8.975 0.670 18.484 -2.3247 1.0499 -1.3557 + 122ILE CA67751 9.015 0.784 18.657 -0.5523 0.7503 -0.0461 + 122ILE HA67752 8.986 0.761 18.759 -3.3322 4.1224 0.0770 + 122ILE CB67753 9.166 0.756 18.644 -0.5569 -0.8799 -0.4822 + 122ILE HB67754 9.201 0.796 18.546 2.2823 0.0469 0.7932 + 122ILE CG267755 9.243 0.847 18.752 0.3416 -0.3960 0.5245 + 122ILE HG2167756 9.208 0.816 18.853 -2.3386 0.2954 -0.1055 + 122ILE HG2267757 9.218 0.955 18.753 1.4777 -0.0978 -0.4317 + 122ILE HG2367758 9.354 0.838 18.753 0.4006 0.3039 1.7004 + 122ILE CG167759 9.200 0.603 18.661 0.3720 -0.1773 -0.6453 + 122ILE HG1167760 9.122 0.534 18.620 2.0256 -1.5246 -1.6705 + 122ILE HG1267761 9.200 0.585 18.770 -0.6478 0.1040 -0.5866 + 122ILE CD67762 9.329 0.554 18.599 -0.6512 -0.2831 -1.0472 + 122ILE HD167763 9.358 0.448 18.615 -1.0041 -1.2788 -5.6650 + 122ILE HD267764 9.412 0.610 18.646 -0.6849 -0.5909 -0.6107 + 122ILE HD367765 9.340 0.584 18.493 3.4773 2.6984 -0.0480 + 122ILE C67766 8.975 0.930 18.644 0.2736 -0.3146 0.0641 + 122ILE O67767 8.958 0.992 18.743 0.7041 -0.0499 0.3075 + 123PHE N67768 8.947 0.990 18.526 0.1661 -0.3224 -0.6344 + 123PHE HN67769 8.991 0.955 18.443 -0.2850 -0.2888 -0.8901 + 123PHE CA67770 8.887 1.123 18.517 -0.0999 0.5313 -0.2282 + 123PHE HA67771 8.951 1.187 18.576 -1.8249 0.5355 1.7431 + 123PHE CB67772 8.884 1.169 18.375 0.0834 -0.1018 0.3581 + 123PHE HB167773 8.812 1.099 18.326 -0.8090 0.8339 0.2926 + 123PHE HB267774 8.985 1.145 18.337 0.3249 0.1006 0.8705 + 123PHE CG67775 8.829 1.311 18.344 -0.2289 -0.4065 -0.1089 + 123PHE CD167776 8.843 1.415 18.434 -0.6430 -0.3417 -0.5707 + 123PHE HD167777 8.891 1.399 18.530 -0.8596 -1.8783 -0.6954 + 123PHE CE167778 8.777 1.537 18.416 0.6396 0.5261 0.1231 + 123PHE HE167779 8.784 1.613 18.493 1.7530 -0.3137 0.8739 + 123PHE CZ67780 8.720 1.563 18.293 -0.3295 0.0416 -0.5840 + 123PHE HZ67781 8.688 1.662 18.263 0.2673 0.1605 -0.8369 + 123PHE CD267782 8.755 1.331 18.226 0.1255 0.2548 -0.6032 + 123PHE HD267783 8.741 1.247 18.160 -0.9710 -0.5358 0.5865 + 123PHE CE267784 8.715 1.461 18.192 0.6550 0.0515 0.3802 + 123PHE HE267785 8.656 1.482 18.104 2.3987 1.2276 -0.5769 + 123PHE C67786 8.750 1.130 18.580 -0.5236 -0.2238 0.0850 + 123PHE O67787 8.719 1.214 18.666 0.0450 -0.5347 0.4633 + 124GLY N67788 8.672 1.030 18.558 1.1668 0.4849 -0.4957 + 124GLY HN67789 8.702 0.974 18.482 1.5839 0.1537 -0.0967 + 124GLY CA67790 8.538 1.006 18.617 -0.1596 0.3714 -0.3882 + 124GLY HA167791 8.509 0.905 18.594 -0.8442 0.8783 -1.9723 + 124GLY HA267792 8.473 1.086 18.582 -0.1439 0.9442 0.8459 + 124GLY C67793 8.516 1.007 18.763 0.1789 -0.1774 -0.5387 + 124GLY O67794 8.433 1.081 18.818 0.0177 -0.1637 -0.1049 + 125ALA N67795 8.602 0.933 18.838 -0.0692 0.0987 -0.5546 + 125ALA HN67796 8.658 0.867 18.788 -0.8279 -2.2739 1.5046 + 125ALA CA67797 8.604 0.943 18.980 -0.2121 -0.0234 0.3786 + 125ALA HA67798 8.501 0.948 19.011 -1.3568 1.7768 -3.0828 + 125ALA CB67799 8.676 0.823 19.030 0.4050 -0.7006 0.0870 + 125ALA HB167800 8.776 0.809 18.985 1.0251 2.3000 0.3594 + 125ALA HB267801 8.616 0.737 18.994 2.1049 -1.4093 -1.1909 + 125ALA HB367802 8.680 0.827 19.141 1.4008 2.8462 0.0247 + 125ALA C67803 8.679 1.071 19.029 -0.6379 0.1314 -0.0639 + 125ALA O67804 8.644 1.130 19.127 0.2043 -0.1493 -0.8474 + 126LEU N67805 8.778 1.128 18.960 0.1274 0.0664 0.2557 + 126LEU HN67806 8.815 1.084 18.878 -0.6324 -1.1646 0.5306 + 126LEU CA67807 8.845 1.253 18.986 0.3976 0.5596 0.1164 + 126LEU HA67808 8.874 1.248 19.090 1.4372 0.8782 -0.1441 + 126LEU CB67809 8.958 1.295 18.885 0.4073 0.3502 -0.0036 + 126LEU HB167810 8.916 1.272 18.784 0.8884 2.0597 -0.6415 + 126LEU HB267811 9.032 1.213 18.893 -0.0038 -0.2410 -1.6748 + 126LEU CG67812 9.029 1.430 18.889 -0.5372 -1.0621 0.6450 + 126LEU HG67813 8.961 1.517 18.877 1.9513 1.1095 1.2566 + 126LEU CD167814 9.126 1.451 19.009 -0.3434 0.1715 -0.1390 + 126LEU HD1167815 9.212 1.383 19.024 0.1189 1.3154 3.1180 + 126LEU HD1267816 9.071 1.439 19.104 -1.3957 0.7782 -0.6545 + 126LEU HD1367817 9.170 1.553 19.009 -1.2386 0.5787 -0.7121 + 126LEU CD267818 9.105 1.442 18.759 0.1736 -0.4398 -0.3033 + 126LEU HD2167819 9.167 1.534 18.768 0.3107 -0.6142 0.7092 + 126LEU HD2267820 9.041 1.455 18.670 1.0826 0.0975 -0.8916 + 126LEU HD2367821 9.170 1.353 18.743 -1.6251 -1.6586 -1.2263 + 126LEU C67822 8.743 1.361 18.980 -0.4697 0.0132 0.0888 + 126LEU O67823 8.744 1.447 19.064 -0.3506 -0.6318 0.3897 + 127ALA N67824 8.649 1.366 18.884 -0.2675 0.2719 -0.3387 + 127ALA HN67825 8.659 1.303 18.808 2.4918 3.0907 -2.5468 + 127ALA CA67826 8.549 1.467 18.859 -0.7476 0.0748 -0.1620 + 127ALA HA67827 8.603 1.559 18.877 0.8213 -0.8664 0.0820 + 127ALA CB67828 8.489 1.444 18.712 0.4090 0.1713 0.1830 + 127ALA HB167829 8.458 1.338 18.704 0.2912 0.1500 0.8661 + 127ALA HB267830 8.563 1.472 18.634 -0.5142 -0.8608 -1.0997 + 127ALA HB367831 8.397 1.501 18.686 0.4478 -0.3275 -1.1265 + 127ALA C67832 8.446 1.455 18.969 -0.0441 0.1798 0.6478 + 127ALA O67833 8.407 1.558 19.021 -0.5577 0.7892 -0.1128 + 128LEU N67834 8.415 1.333 19.012 -0.8655 -0.1202 -0.5002 + 128LEU HN67835 8.461 1.252 18.976 2.4678 0.8926 1.1090 + 128LEU CA67836 8.326 1.304 19.127 0.1878 -0.3018 0.2475 + 128LEU HA67837 8.233 1.356 19.108 2.3922 4.0472 0.0557 + 128LEU CB67838 8.288 1.148 19.148 -0.2070 -0.4679 1.1971 + 128LEU HB167839 8.390 1.106 19.157 -0.1241 -0.4557 0.3325 + 128LEU HB267840 8.248 1.107 19.053 -0.6330 -0.5116 1.3909 + 128LEU CG67841 8.184 1.112 19.262 -0.2503 -0.0125 -0.6835 + 128LEU HG67842 8.215 1.168 19.353 2.2559 -3.1507 0.5682 + 128LEU CD167843 8.043 1.146 19.207 -0.3360 -0.3347 0.1651 + 128LEU HD1167844 7.963 1.143 19.283 -1.9241 -1.7011 -1.4569 + 128LEU HD1267845 8.025 1.087 19.114 3.9270 -4.5682 1.6067 + 128LEU HD1367846 8.045 1.255 19.184 1.3451 -0.5138 -0.7276 + 128LEU CD267847 8.167 0.964 19.291 0.8926 0.2955 0.5627 + 128LEU HD2167848 8.104 0.947 19.381 -1.6320 0.8076 -1.0098 + 128LEU HD2267849 8.265 0.914 19.308 0.4055 -0.8377 0.1830 + 128LEU HD2367850 8.124 0.913 19.202 0.9853 1.2496 -0.0430 + 128LEU C67851 8.388 1.366 19.255 -0.0157 -0.0360 0.7786 + 128LEU O67852 8.328 1.443 19.330 -0.4649 -0.3658 0.0746 + 129LYS N67853 8.520 1.344 19.274 0.1276 0.0005 -0.0504 + 129LYS HN67854 8.573 1.308 19.198 1.5495 0.6342 0.6053 + 129LYS CA67855 8.595 1.391 19.393 -0.1490 0.7353 0.1130 + 129LYS HA67856 8.540 1.356 19.479 -2.8604 2.7364 -0.6676 + 129LYS CB67857 8.743 1.332 19.379 0.1676 -0.1818 0.2587 + 129LYS HB167858 8.806 1.377 19.300 -0.5339 0.5893 0.1260 + 129LYS HB267859 8.718 1.232 19.338 1.1316 0.2501 -1.4834 + 129LYS CG67860 8.818 1.333 19.515 -0.2118 0.4261 0.7182 + 129LYS HG167861 8.832 1.442 19.530 -1.3701 1.0422 -2.0461 + 129LYS HG267862 8.914 1.283 19.490 -1.1916 -0.9462 -0.5089 + 129LYS CD67863 8.741 1.265 19.632 0.0556 -0.1530 0.5239 + 129LYS HD167864 8.697 1.167 19.603 0.6989 0.3796 -2.5840 + 129LYS HD267865 8.661 1.336 19.658 -1.9280 -2.1735 0.2141 + 129LYS CE67866 8.825 1.249 19.760 0.9189 -0.1870 0.3447 + 129LYS HE167867 8.759 1.226 19.846 -1.6465 1.3374 -1.0925 + 129LYS HE267868 8.883 1.340 19.789 0.7496 0.2548 -0.6611 + 129LYS NZ67869 8.914 1.142 19.747 -0.8075 0.6373 0.2095 + 129LYS HZ167870 9.000 1.164 19.693 -0.3159 -0.5340 0.4835 + 129LYS HZ267871 8.865 1.057 19.712 0.8589 0.5939 -2.2824 + 129LYS HZ367872 8.951 1.123 19.842 2.4163 3.0991 -0.3697 + 129LYS C67873 8.603 1.538 19.421 -1.0776 0.1188 -0.1725 + 129LYS O67874 8.597 1.585 19.539 -0.7404 0.4752 0.1431 + 130ALA N67875 8.617 1.618 19.317 -0.1345 -0.3266 -0.2968 + 130ALA HN67876 8.621 1.576 19.227 -0.6545 -0.9309 -0.0475 + 130ALA CA67877 8.604 1.763 19.316 0.2933 0.0927 0.1309 + 130ALA HA67878 8.684 1.805 19.375 2.2946 -0.2864 -2.1343 + 130ALA CB67879 8.627 1.807 19.168 -0.5106 -0.2973 -0.3413 + 130ALA HB167880 8.648 1.916 19.166 2.4076 -0.7683 -1.5216 + 130ALA HB267881 8.549 1.780 19.093 -2.0929 0.7870 0.8466 + 130ALA HB367882 8.728 1.772 19.136 0.4501 -0.5509 2.6266 + 130ALA C67883 8.460 1.801 19.361 -0.0286 -0.4590 0.4413 + 130ALA O67884 8.443 1.900 19.430 0.2782 0.5276 0.5845 + 131VAL N67885 8.352 1.733 19.306 -0.2480 -0.0127 1.1018 + 131VAL HN67886 8.371 1.647 19.258 1.2568 1.7155 -1.6356 + 131VAL CA67887 8.211 1.764 19.323 0.2199 0.0593 -1.0318 + 131VAL HA67888 8.198 1.870 19.309 -3.8581 -0.0886 0.3551 + 131VAL CB67889 8.118 1.708 19.218 0.3387 -0.3682 -0.9344 + 131VAL HB67890 8.138 1.598 19.210 1.9242 -0.0830 -1.3280 + 131VAL CG167891 7.966 1.735 19.239 0.3886 0.8945 -0.7089 + 131VAL HG1167892 7.929 1.677 19.326 1.8171 -0.0686 -0.7081 + 131VAL HG1267893 7.902 1.687 19.161 0.9552 -1.7459 0.3499 + 131VAL HG1367894 7.945 1.841 19.266 -1.5585 0.1454 0.8770 + 131VAL CG267895 8.154 1.773 19.084 0.5768 0.1866 -0.7007 + 131VAL HG2167896 8.265 1.773 19.076 0.5851 -1.6517 -0.9460 + 131VAL HG2267897 8.109 1.874 19.092 0.5732 0.0395 2.3744 + 131VAL HG2367898 8.108 1.715 19.002 -1.4787 -1.0545 1.2190 + 131VAL C67899 8.166 1.735 19.463 -0.3602 0.5575 0.3420 + 131VAL O67900 8.098 1.807 19.540 -0.4310 0.2072 -0.1628 + 132VAL N67901 8.202 1.611 19.516 -0.9392 0.1771 0.6000 + 132VAL HN67902 8.244 1.555 19.445 -2.9521 0.9873 -1.3966 + 132VAL CA67903 8.138 1.552 19.631 0.1112 1.0765 -0.1049 + 132VAL HA67904 8.056 1.614 19.666 1.4179 1.7566 1.9464 + 132VAL CB67905 8.094 1.407 19.612 -0.3105 -0.5221 0.0882 + 132VAL HB67906 8.021 1.384 19.692 1.0605 0.7111 1.7742 + 132VAL CG167907 8.006 1.400 19.485 -0.3455 -0.5756 0.4874 + 132VAL HG1167908 7.967 1.297 19.497 1.2861 -1.0957 1.6326 + 132VAL HG1267909 8.061 1.412 19.389 1.7015 -1.2246 1.5268 + 132VAL HG1367910 7.920 1.470 19.490 -0.2565 -0.5405 2.0151 + 132VAL CG267911 8.213 1.302 19.607 -0.2045 0.2244 -0.3628 + 132VAL HG2167912 8.281 1.307 19.695 0.5624 -0.1822 -0.9154 + 132VAL HG2267913 8.276 1.328 19.519 -2.4326 0.4708 -1.9777 + 132VAL HG2367914 8.177 1.197 19.611 1.2678 -0.3649 -1.4600 + 132VAL C67915 8.237 1.557 19.746 -0.9654 0.1349 0.1466 + 132VAL O67916 8.203 1.532 19.864 0.0696 0.7890 0.8752 + 133ASN N67917 8.364 1.602 19.731 0.1299 0.3765 -0.8005 + 133ASN HN67918 8.393 1.616 19.636 -0.9887 1.6056 -0.9854 + 133ASN CA67919 8.461 1.605 19.842 -0.1633 0.5307 0.9310 + 133ASN HA67920 8.558 1.623 19.798 -1.7896 0.9654 -2.8050 + 133ASN CB67921 8.434 1.728 19.929 0.1154 -0.5379 -0.0275 + 133ASN HB167922 8.334 1.713 19.976 0.5757 -2.6929 0.4075 + 133ASN HB267923 8.422 1.811 19.857 0.3508 -0.9508 -0.5537 + 133ASN CG67924 8.553 1.760 20.028 -0.4346 -0.1508 0.5368 + 133ASN OD167925 8.670 1.729 20.000 -0.2671 0.5313 -0.6568 + 133ASN ND267926 8.530 1.832 20.146 0.4403 0.0099 0.3524 + 133ASN HD2167927 8.595 1.821 20.222 1.5776 0.2347 -0.5674 + 133ASN HD2267928 8.437 1.868 20.154 -0.4722 -1.9344 -0.7512 + 133ASN C67929 8.483 1.474 19.908 -0.0234 -0.0522 -0.7572 + 133ASN O67930 8.503 1.373 19.841 -0.5695 -0.0883 0.5169 + 134SER N67931 8.468 1.462 20.038 0.0488 -0.0094 0.1626 + 134SER HN67932 8.444 1.542 20.093 1.3854 0.3279 0.2903 + 134SER CA67933 8.522 1.353 20.118 0.2458 0.2606 -0.1587 + 134SER HA67934 8.598 1.298 20.064 1.1017 2.4439 -1.3118 + 134SER CB67935 8.574 1.408 20.250 -0.2137 -0.2297 -0.3888 + 134SER HB167936 8.648 1.489 20.231 -1.3101 1.2140 1.1405 + 134SER HB267937 8.630 1.336 20.312 -0.0847 0.6791 0.5835 + 134SER OG67938 8.474 1.470 20.333 -0.7256 -0.0090 0.8893 + 134SER HG167939 8.504 1.512 20.414 -3.7634 0.5274 1.8679 + 134SER C67940 8.412 1.245 20.148 -0.4470 -0.2499 -0.2478 + 134SER O67941 8.445 1.151 20.223 0.4916 -0.6736 0.0597 + 135GLU N67942 8.290 1.261 20.084 -0.1521 1.0434 0.3288 + 135GLU HN67943 8.288 1.333 20.015 -0.3944 2.0032 1.3271 + 135GLU CA67944 8.179 1.177 20.109 1.4856 0.1765 0.2128 + 135GLU HA67945 8.179 1.162 20.216 2.2808 -0.8891 0.0788 + 135GLU CB67946 8.053 1.253 20.068 -0.9238 0.3026 0.6606 + 135GLU HB167947 7.964 1.188 20.059 -0.3629 -0.3061 -0.8489 + 135GLU HB267948 8.071 1.285 19.963 0.7685 -0.8427 0.5611 + 135GLU CG67949 8.028 1.380 20.158 0.9355 -0.5491 0.0950 + 135GLU HG167950 7.939 1.438 20.122 1.1158 -0.9380 -1.0176 + 135GLU HG267951 8.107 1.458 20.153 -0.9998 1.4970 -0.6283 + 135GLU CD67952 8.006 1.358 20.308 0.3014 0.8262 -0.5469 + 135GLU OE167953 7.913 1.281 20.349 0.1903 -0.0381 0.6643 + 135GLU OE267954 8.079 1.421 20.389 -0.3207 0.0599 1.0048 + 135GLU C67955 8.189 1.040 20.060 0.6734 0.4874 0.0853 + 135GLU O67956 8.132 0.945 20.119 0.5467 0.1080 0.5028 + 136ILE N67957 8.270 1.025 19.955 -0.2303 -0.3447 -0.3247 + 136ILE HN67958 8.321 1.103 19.920 0.7456 -0.8711 -0.1298 + 136ILE CA67959 8.291 0.910 19.873 -0.0577 -0.0128 0.2605 + 136ILE HA67960 8.200 0.853 19.878 -0.1334 0.1376 0.6312 + 136ILE CB67961 8.329 0.948 19.728 0.4019 -0.4839 -0.2810 + 136ILE HB67962 8.255 1.020 19.686 0.6526 -0.5045 -0.7622 + 136ILE CG267963 8.468 1.029 19.716 0.3041 0.2066 -0.6100 + 136ILE HG2167964 8.506 1.063 19.617 3.6708 -1.6032 -0.1001 + 136ILE HG2267965 8.553 0.972 19.759 -0.4629 0.7384 1.7664 + 136ILE HG2367966 8.468 1.123 19.776 -0.4659 0.6341 -1.2656 + 136ILE CG167967 8.313 0.831 19.631 0.1959 -0.3065 -0.8320 + 136ILE HG1167968 8.389 0.750 19.644 -1.0397 -1.4647 -0.6231 + 136ILE HG1267969 8.318 0.871 19.528 -2.0458 -4.0873 -2.6323 + 136ILE CD67970 8.169 0.773 19.628 -0.4441 0.0955 0.4170 + 136ILE HD167971 8.157 0.735 19.524 3.3014 -0.6586 0.1396 + 136ILE HD267972 8.097 0.856 19.646 2.0124 2.1801 1.2709 + 136ILE HD367973 8.157 0.700 19.711 0.6442 -1.2436 -0.5660 + 136ILE C67974 8.403 0.826 19.935 -0.0934 0.3366 0.3337 + 136ILE O67975 8.425 0.715 19.899 -0.1388 -0.3215 -0.5114 + 137GLU N67976 8.473 0.874 20.036 -0.2691 -0.4391 0.4896 + 137GLU HN67977 8.463 0.967 20.071 1.1855 -1.0091 2.6520 + 137GLU CA67978 8.566 0.787 20.104 -0.4385 -0.4838 0.6992 + 137GLU HA67979 8.608 0.713 20.037 0.1059 -0.3927 0.9347 + 137GLU CB67980 8.685 0.880 20.146 -0.1664 -0.1355 0.0486 + 137GLU HB167981 8.758 0.816 20.201 1.7842 2.9042 1.3040 + 137GLU HB267982 8.635 0.957 20.208 -1.5637 -2.0284 1.3868 + 137GLU CG67983 8.770 0.941 20.033 0.2950 0.5933 -0.0083 + 137GLU HG167984 8.700 1.019 19.997 -0.1635 -0.1013 -0.6465 + 137GLU HG267985 8.805 0.876 19.950 0.7553 -0.4837 0.9960 + 137GLU CD67986 8.898 1.001 20.086 0.3096 0.4408 0.3400 + 137GLU OE167987 8.977 1.041 19.997 -0.6244 -0.9197 0.1398 + 137GLU OE267988 8.920 1.015 20.208 -0.6453 -0.3793 0.2679 + 137GLU C67989 8.506 0.733 20.237 0.0724 -0.2193 0.4348 + 137GLU O67990 8.562 0.640 20.290 0.4498 -0.1860 -0.4491 + 138LYS N67991 8.391 0.784 20.284 -0.5314 0.2884 -0.0168 + 138LYS HN67992 8.341 0.857 20.236 -0.0797 -0.5463 -1.8497 + 138LYS CA67993 8.328 0.727 20.405 -0.1370 0.7537 0.4518 + 138LYS HA67994 8.392 0.727 20.491 -0.7260 -0.0296 0.9064 + 138LYS CB67995 8.198 0.798 20.440 -0.1160 0.3542 -0.2672 + 138LYS HB167996 8.150 0.744 20.525 0.5428 -1.9323 -1.2746 + 138LYS HB267997 8.141 0.793 20.346 -0.6886 -1.3165 0.1485 + 138LYS CG67998 8.220 0.942 20.484 0.2541 -0.6530 0.9859 + 138LYS HG167999 8.265 0.999 20.400 -2.3583 -1.0545 -0.7917 + 138LYS HG268000 8.291 0.945 20.570 -0.0697 -0.0385 1.2337 + 138LYS CD68001 8.085 1.007 20.519 0.0184 0.2568 0.0650 + 138LYS HD168002 8.023 0.932 20.572 0.3910 0.0487 0.2181 + 138LYS HD268003 8.038 1.034 20.423 -1.1406 -0.8971 0.2786 + 138LYS CE68004 8.098 1.133 20.606 -1.2000 0.1541 -0.4096 + 138LYS HE168005 8.182 1.198 20.575 -1.1034 1.3690 2.0738 + 138LYS HE268006 8.115 1.117 20.715 -2.3767 1.4724 -0.0081 + 138LYS NZ68007 7.969 1.214 20.605 -0.2842 -0.2047 -0.2551 + 138LYS HZ168008 7.959 1.250 20.508 0.0374 -2.2659 -1.1219 + 138LYS HZ268009 7.973 1.293 20.672 0.2190 -2.0142 1.9866 + 138LYS HZ368010 7.880 1.166 20.632 -1.7883 2.6603 0.2739 + 138LYS C68011 8.297 0.577 20.384 -0.0915 0.1733 -0.0301 + 138LYS O68012 8.241 0.541 20.282 -0.4145 -0.1486 0.1185 + 139THR N68013 8.321 0.495 20.482 -0.7071 -0.5671 0.2321 + 139THR HN68014 8.363 0.535 20.563 0.5993 -2.4715 0.5588 + 139THR CA68015 8.318 0.350 20.457 -0.4692 1.3020 0.0579 + 139THR HA68016 8.390 0.342 20.377 1.3037 0.4648 1.6368 + 139THR CB68017 8.384 0.267 20.572 -0.2507 -0.2688 -0.6635 + 139THR HB68018 8.330 0.277 20.669 -2.4651 -1.3890 -1.6964 + 139THR OG168019 8.518 0.305 20.605 -0.0750 -0.1306 0.0381 + 139THR HG168020 8.510 0.375 20.670 -0.6443 -0.8147 0.7317 + 139THR CG268021 8.368 0.118 20.548 0.0083 0.0735 -0.1646 + 139THR HG2168022 8.445 0.062 20.605 0.2763 -2.4156 -2.6955 + 139THR HG2268023 8.378 0.086 20.442 1.9431 1.6626 -0.4954 + 139THR HG2368024 8.267 0.080 20.575 -0.0070 -1.4035 -2.0137 + 139THR C68025 8.186 0.293 20.414 0.1906 0.0515 -0.3979 + 139THR O68026 8.178 0.198 20.333 0.2476 -0.8491 -0.6192 + 140TYR N68027 8.077 0.349 20.474 0.3180 0.0444 0.2783 + 140TYR HN68028 8.087 0.425 20.538 -0.7831 1.2230 -0.9041 + 140TYR CA68029 7.938 0.322 20.438 -0.7244 -0.5511 -0.9331 + 140TYR HA68030 7.914 0.218 20.455 -1.1001 -0.2701 0.3455 + 140TYR CB68031 7.850 0.392 20.539 -0.5059 0.2950 0.0839 + 140TYR HB168032 7.895 0.494 20.543 3.4715 -1.1918 -1.7313 + 140TYR HB268033 7.852 0.334 20.634 -1.9110 0.1749 0.0582 + 140TYR CG68034 7.700 0.384 20.505 -0.1449 -0.8060 -0.2826 + 140TYR CD168035 7.628 0.268 20.523 0.6493 -0.4254 -0.0952 + 140TYR HD168036 7.672 0.176 20.558 0.7795 -1.1342 -2.0223 + 140TYR CE168037 7.494 0.270 20.490 -0.2589 -0.1777 -0.0688 + 140TYR HE168038 7.445 0.174 20.485 -1.3443 0.3969 -0.9858 + 140TYR CZ68039 7.437 0.391 20.431 -0.4994 0.2777 0.2723 + 140TYR OH68040 7.306 0.382 20.387 0.0295 -0.1952 0.3886 + 140TYR HH68041 7.261 0.308 20.429 2.1067 -1.1356 1.1126 + 140TYR CD268042 7.643 0.506 20.453 0.0732 -1.1297 -0.1468 + 140TYR HD268043 7.685 0.604 20.436 -0.8302 -0.5176 0.9744 + 140TYR CE268044 7.510 0.500 20.410 -0.3735 -0.5576 -0.1669 + 140TYR HE268045 7.463 0.587 20.366 1.8211 0.8455 0.1180 + 140TYR C68046 7.907 0.345 20.292 0.1145 -0.2987 -0.0271 + 140TYR O68047 7.849 0.257 20.231 0.1523 -0.2167 0.0714 + 141SER N68048 7.957 0.460 20.231 0.4946 -0.2393 -0.1295 + 141SER HN68049 7.997 0.543 20.268 -1.7230 1.2716 -0.9231 + 141SER CA68050 7.942 0.487 20.085 0.2346 0.2138 0.0676 + 141SER HA68051 7.836 0.483 20.064 0.1244 -1.8965 0.7777 + 141SER CB68052 8.007 0.620 20.048 0.0863 -0.5236 -0.1047 + 141SER HB168053 7.980 0.639 19.942 0.7307 -0.9711 -0.3579 + 141SER HB268054 8.118 0.625 20.046 0.0324 1.1782 -2.1054 + 141SER OG68055 7.963 0.732 20.123 1.0612 0.4017 0.1290 + 141SER HG168056 8.014 0.809 20.098 1.7420 -0.2133 -0.3811 + 141SER C68057 8.010 0.378 20.004 -0.4325 -0.0101 0.3770 + 141SER O68058 7.956 0.325 19.904 0.4772 -0.4293 -0.7548 + 142LEU N68059 8.137 0.345 20.035 0.0795 0.1223 0.1255 + 142LEU HN68060 8.189 0.387 20.109 3.3620 -0.0952 -1.8754 + 142LEU CA68061 8.202 0.234 19.966 -0.2696 0.3638 -0.1286 + 142LEU HA68062 8.217 0.259 19.862 2.5593 1.3284 0.4429 + 142LEU CB68063 8.344 0.203 20.013 0.0216 0.7901 -0.5178 + 142LEU HB168064 8.387 0.119 19.955 -1.3220 0.5770 -1.2613 + 142LEU HB268065 8.344 0.176 20.120 0.3856 0.4745 -0.5948 + 142LEU CG68066 8.442 0.328 20.008 0.0960 -0.2588 -0.2416 + 142LEU HG68067 8.397 0.427 20.029 -1.2211 -1.2105 1.7362 + 142LEU CD168068 8.565 0.324 20.102 -0.0571 0.8125 0.2262 + 142LEU HD1168069 8.638 0.407 20.090 -0.2135 1.1294 1.4195 + 142LEU HD1268070 8.619 0.227 20.092 -0.0669 0.5930 2.0786 + 142LEU HD1368071 8.527 0.331 20.206 -0.1156 0.7623 0.2099 + 142LEU CD268072 8.496 0.335 19.862 -0.3529 0.2804 0.1773 + 142LEU HD2168073 8.535 0.435 19.833 0.0750 -0.5088 -2.2056 + 142LEU HD2268074 8.413 0.320 19.790 -1.2905 -1.0616 1.4680 + 142LEU HD2368075 8.565 0.249 19.845 0.1937 0.1706 2.5886 + 142LEU C68076 8.130 0.097 19.963 0.1576 0.7803 -0.2492 + 142LEU O68077 8.143 0.021 19.868 0.5090 -0.9685 -0.5751 + 143GLY N68078 8.050 0.069 20.069 0.1050 0.9480 -0.6656 + 143GLY HN68079 8.061 0.127 20.150 1.6674 -1.3354 0.8873 + 143GLY CA68080 7.956 -0.039 20.081 0.0944 0.2295 0.5234 + 143GLY HA168081 7.923 -0.048 20.183 -1.7766 0.5923 -0.0096 + 143GLY HA268082 8.002 -0.133 20.052 1.2594 1.1380 -0.7383 + 143GLY C68083 7.827 -0.021 20.000 -0.6172 -0.1508 0.0252 + 143GLY O68084 7.772 -0.111 19.933 0.4599 -0.2934 0.9102 + 144GLY N68085 7.780 0.102 20.009 -0.1363 0.4352 0.1154 + 144GLY HN68086 7.815 0.170 20.073 -1.0584 1.1242 -0.0941 + 144GLY CA68087 7.662 0.152 19.937 -0.4001 -0.1856 0.3815 + 144GLY HA168088 7.638 0.250 19.975 -0.1936 -0.2910 0.7964 + 144GLY HA268089 7.583 0.084 19.966 -0.0913 -0.6537 0.1454 + 144GLY C68090 7.679 0.164 19.781 -0.4444 -0.3509 -0.9255 + 144GLY O68091 7.586 0.127 19.707 0.5272 0.3727 0.8353 + 145CYS N68092 7.793 0.199 19.722 0.7498 0.6184 -0.6548 + 145CYS HN68093 7.875 0.219 19.774 0.6278 -2.6438 1.0903 + 145CYS CA68094 7.810 0.205 19.574 0.0140 -0.5285 -0.4489 + 145CYS HA68095 7.731 0.271 19.540 -1.6420 -2.0836 0.1907 + 145CYS CB68096 7.941 0.277 19.530 0.9408 -0.2749 1.0393 + 145CYS HB168097 7.952 0.249 19.423 2.0355 -0.1101 1.0903 + 145CYS HB268098 8.029 0.225 19.577 1.6990 -0.7577 -0.8350 + 145CYS SG68099 7.941 0.458 19.558 -0.1364 0.2240 0.1358 + 145CYS HG168100 7.847 0.488 19.470 -0.5603 0.8150 0.7774 + 145CYS C68101 7.803 0.068 19.507 -0.0384 -0.0443 0.6142 + 145CYS O68102 7.810 -0.033 19.564 -0.2993 0.0918 -0.2549 + 146THR N68103 7.772 0.074 19.374 -0.2687 -0.0361 -0.2003 + 146THR HN68104 7.755 0.164 19.336 -2.3798 0.8442 2.4388 + 146THR CA68105 7.763 -0.041 19.285 0.0948 -0.1927 -1.0278 + 146THR HA68106 7.729 -0.124 19.344 1.0083 -0.2797 -0.6159 + 146THR CB68107 7.670 -0.034 19.163 -0.1276 0.3459 -0.0743 + 146THR HB68108 7.656 -0.137 19.125 1.7823 0.9404 -2.6900 + 146THR OG168109 7.724 0.049 19.063 -0.0844 -0.3601 0.3219 + 146THR HG168110 7.714 0.001 18.981 1.6311 -1.8172 0.8778 + 146THR CG268111 7.535 0.018 19.200 -0.0726 -0.3381 -0.6087 + 146THR HG2168112 7.482 -0.054 19.266 -0.0718 -0.2466 -0.5070 + 146THR HG2268113 7.469 0.010 19.112 -1.7914 1.2065 0.4897 + 146THR HG2368114 7.537 0.115 19.253 1.1162 -0.6715 0.0012 + 146THR C68115 7.906 -0.096 19.247 0.3983 0.0027 0.4019 + 146THR O68116 7.936 -0.126 19.127 -0.1185 -0.2660 0.0366 + 147LEU N68117 7.989 -0.125 19.346 0.3038 0.2156 0.2663 + 147LEU HN68118 7.967 -0.107 19.441 -0.4508 -1.8437 0.5305 + 147LEU CA68119 8.123 -0.179 19.325 0.4411 0.1867 0.1275 + 147LEU HA68120 8.161 -0.153 19.228 -0.1292 3.4881 0.6749 + 147LEU CB68121 8.221 -0.124 19.428 0.6189 -0.8685 0.4956 + 147LEU HB168122 8.324 -0.159 19.405 0.2639 -0.8683 -1.2611 + 147LEU HB268123 8.194 -0.153 19.531 0.1769 2.9751 1.6153 + 147LEU CG68124 8.231 0.029 19.432 -0.2401 -0.1896 0.0293 + 147LEU HG68125 8.131 0.077 19.438 0.7843 1.8919 3.1373 + 147LEU CD168126 8.301 0.069 19.560 0.2158 -0.8666 0.2081 + 147LEU HD1168127 8.410 0.049 19.565 0.2312 -1.0695 -0.7710 + 147LEU HD1268128 8.256 0.020 19.649 -1.0252 -1.0314 -0.4748 + 147LEU HD1368129 8.294 0.180 19.569 3.0129 -0.2781 -2.7858 + 147LEU CD268130 8.302 0.094 19.309 -0.2761 -0.3746 -0.0864 + 147LEU HD2168131 8.241 0.077 19.218 -1.9971 3.2713 0.2011 + 147LEU HD2268132 8.408 0.063 19.296 0.3552 1.1730 1.0186 + 147LEU HD2368133 8.298 0.203 19.330 -2.3580 -0.7235 1.7075 + 147LEU C68134 8.120 -0.331 19.345 -0.2086 -0.8459 0.1186 + 147LEU O68135 8.065 -0.378 19.446 -0.3715 0.2765 0.3353 + 148THR N68136 8.181 -0.416 19.262 -0.3867 -0.2188 -0.0670 + 148THR HN68137 8.219 -0.384 19.175 1.2930 -0.6828 0.4669 + 148THR CA68138 8.164 -0.565 19.276 0.3702 0.8554 0.0659 + 148THR HA68139 8.064 -0.601 19.292 1.3459 -1.8915 0.4214 + 148THR CB68140 8.221 -0.637 19.149 0.6211 0.1745 0.0476 + 148THR HB68141 8.326 -0.659 19.180 -0.1004 -1.2640 1.6393 + 148THR OG168142 8.227 -0.552 19.033 -0.2002 0.1899 -0.1000 + 148THR HG168143 8.263 -0.605 18.962 -0.1853 -0.9087 0.7065 + 148THR CG268144 8.148 -0.775 19.118 -0.0733 0.6903 -0.1336 + 148THR HG2168145 8.069 -0.769 19.040 -1.6888 -0.1894 1.3801 + 148THR HG2268146 8.103 -0.817 19.210 1.3972 0.4007 0.4875 + 148THR HG2368147 8.220 -0.841 19.065 -1.5092 0.8808 -2.4862 + 148THR C68148 8.239 -0.616 19.390 -0.0796 0.3793 -0.0697 + 148THR O68149 8.187 -0.696 19.469 -0.2408 0.5956 -0.0788 + 149ILE N68150 8.358 -0.567 19.417 0.2974 0.3334 -0.2832 + 149ILE HN68151 8.394 -0.495 19.358 0.6676 0.0402 -0.4142 + 149ILE CA68152 8.440 -0.602 19.538 0.0401 0.1187 0.3528 + 149ILE HA68153 8.369 -0.632 19.614 -0.9244 0.6523 -0.3147 + 149ILE CB68154 8.543 -0.711 19.525 0.2311 0.2900 -0.4938 + 149ILE HB68155 8.479 -0.801 19.515 -0.3078 0.7393 -1.0930 + 149ILE CG268156 8.628 -0.689 19.396 -0.0452 -0.3428 -0.3578 + 149ILE HG2168157 8.712 -0.762 19.391 0.8628 0.6007 0.7912 + 149ILE HG2268158 8.673 -0.588 19.391 1.1952 -0.9283 -2.0969 + 149ILE HG2368159 8.558 -0.705 19.311 2.8609 0.9531 -3.2020 + 149ILE CG168160 8.648 -0.728 19.638 -0.7703 0.3434 -0.3859 + 149ILE HG1168161 8.712 -0.640 19.659 0.5664 -0.5247 -0.6702 + 149ILE HG1268162 8.722 -0.803 19.605 1.3184 1.8234 0.7000 + 149ILE CD68163 8.596 -0.767 19.766 0.1212 0.1206 -0.0994 + 149ILE HD168164 8.508 -0.710 19.805 -1.2488 -0.8607 -1.6001 + 149ILE HD268165 8.675 -0.774 19.843 -0.7507 0.2473 0.8292 + 149ILE HD368166 8.564 -0.873 19.766 0.0732 0.1319 0.3736 + 149ILE C68167 8.508 -0.473 19.585 0.3160 0.0687 -0.0363 + 149ILE O68168 8.567 -0.398 19.511 0.4042 -0.2985 0.1458 + 150VAL N68169 8.506 -0.453 19.718 -0.0603 -0.2190 -0.7185 + 150VAL HN68170 8.443 -0.506 19.773 1.2464 -0.2156 0.8657 + 150VAL CA68171 8.586 -0.355 19.798 -0.4591 0.1399 0.2666 + 150VAL HA68172 8.681 -0.335 19.751 -0.1080 -0.7863 0.5595 + 150VAL CB68173 8.509 -0.227 19.810 0.6767 0.9283 0.5452 + 150VAL HB68174 8.478 -0.198 19.707 -2.2119 0.2443 1.1402 + 150VAL CG168175 8.368 -0.227 19.872 0.0750 0.3873 -0.4343 + 150VAL HG1168176 8.310 -0.316 19.839 0.2795 0.3803 -0.7821 + 150VAL HG1268177 8.318 -0.133 19.841 -1.1618 -0.5303 -1.3133 + 150VAL HG1368178 8.372 -0.229 19.983 2.5821 -2.1528 -0.4409 + 150VAL CG268179 8.608 -0.116 19.870 -0.2393 -0.3011 0.3789 + 150VAL HG2168180 8.591 -0.013 19.831 2.3311 -0.3231 -1.0769 + 150VAL HG2268181 8.712 -0.135 19.834 -0.1916 -0.5245 0.6358 + 150VAL HG2368182 8.601 -0.126 19.980 -0.3917 -0.7876 0.3278 + 150VAL C68183 8.620 -0.420 19.928 -0.1676 0.5675 -0.7298 + 150VAL O68184 8.531 -0.469 19.998 0.3031 -0.2741 0.3950 + 151ALA N68185 8.749 -0.418 19.964 -0.1265 0.0672 -0.3059 + 151ALA HN68186 8.819 -0.370 19.912 -0.2945 3.3096 2.1507 + 151ALA CA68187 8.790 -0.468 20.096 -0.5014 -0.7666 0.3506 + 151ALA HA68188 8.772 -0.573 20.112 1.3044 -1.3339 -0.9963 + 151ALA CB68189 8.947 -0.479 20.111 0.1757 0.2583 0.1483 + 151ALA HB168190 8.966 -0.535 20.205 0.4519 -1.3936 -0.8562 + 151ALA HB268191 9.008 -0.386 20.114 1.5968 -0.6192 -0.1339 + 151ALA HB368192 8.992 -0.538 20.028 1.2320 2.5205 -0.9975 + 151ALA C68193 8.735 -0.403 20.220 -0.7420 -0.6566 -0.1495 + 151ALA O68194 8.679 -0.473 20.302 0.0956 -0.1324 -0.2445 + 152PRO N68195 8.729 -0.267 20.232 0.2666 0.5488 -0.1972 + 152PRO CD68196 8.833 -0.174 20.183 -0.9272 -0.4132 -0.2945 + 152PRO HD168197 8.813 -0.177 20.073 0.5009 -1.1226 -0.5552 + 152PRO HD268198 8.938 -0.201 20.208 -1.5780 -1.7198 1.2010 + 152PRO CA68199 8.633 -0.191 20.309 0.4932 -0.4929 0.2765 + 152PRO HA68200 8.661 -0.201 20.413 -1.3451 -0.0339 0.8396 + 152PRO CB68201 8.651 -0.040 20.250 0.4649 1.0185 -0.3015 + 152PRO HB168202 8.604 0.030 20.322 1.2862 0.4956 0.7794 + 152PRO HB268203 8.590 -0.024 20.159 -1.1513 1.7255 0.8590 + 152PRO CG68204 8.799 -0.036 20.233 -0.7316 -0.4576 0.2606 + 152PRO HG168205 8.849 0.042 20.173 0.9410 -1.7318 -0.0644 + 152PRO HG268206 8.853 -0.024 20.329 -1.1705 -1.3985 0.6347 + 152PRO C68207 8.487 -0.241 20.316 -0.1611 0.3985 0.7787 + 152PRO O68208 8.434 -0.274 20.204 0.2931 0.3080 -0.4355 + 153GLY N68209 8.424 -0.252 20.435 0.0411 -0.6801 0.4172 + 153GLY HN68210 8.475 -0.241 20.520 1.1590 0.0105 -0.3106 + 153GLY CA68211 8.285 -0.293 20.436 -0.1299 -0.6143 -0.4513 + 153GLY HA168212 8.294 -0.399 20.455 -0.8703 -0.1623 3.1684 + 153GLY HA268213 8.235 -0.262 20.345 -0.2799 0.7596 0.0699 + 153GLY C68214 8.217 -0.226 20.554 0.4211 0.0218 0.6805 + 153GLY O68215 8.282 -0.162 20.632 -0.1231 -0.2493 -0.1117 + 154PRO N68216 8.083 -0.240 20.577 -0.8076 -0.0716 0.0660 + 154PRO CD68217 7.993 -0.319 20.485 0.2857 -0.7493 -0.5963 + 154PRO HD168218 8.036 -0.420 20.468 2.6403 0.0029 0.3429 + 154PRO HD268219 7.984 -0.257 20.393 0.4146 0.2068 0.0194 + 154PRO CA68220 8.012 -0.194 20.695 -0.0397 -0.0407 -0.4507 + 154PRO HA68221 8.034 -0.092 20.720 -1.2874 -0.7135 4.4030 + 154PRO CB68222 7.858 -0.213 20.657 0.2765 -0.4571 0.0924 + 154PRO HB168223 7.810 -0.128 20.604 0.2510 0.2984 1.2925 + 154PRO HB268224 7.793 -0.214 20.747 -3.2547 1.0540 -2.2019 + 154PRO CG68225 7.862 -0.335 20.569 -0.1469 0.8464 0.6562 + 154PRO HG168226 7.871 -0.428 20.629 1.7554 0.9204 0.5392 + 154PRO HG268227 7.778 -0.342 20.497 1.4802 0.9292 -1.3629 + 154PRO C68228 8.042 -0.282 20.818 0.0851 -0.4863 0.3914 + 154PRO O68229 7.970 -0.277 20.921 -0.0689 -0.1743 0.3603 + 155HSD N68230 8.140 -0.370 20.814 -0.3743 0.0626 0.1437 + 155HSD HN68231 8.197 -0.375 20.732 -0.8385 1.5714 -0.2954 + 155HSD CA68232 8.175 -0.445 20.933 0.2601 -0.4032 -0.3688 + 155HSD HA68233 8.134 -0.400 21.022 -1.3354 -1.6066 -0.4510 + 155HSD CB68234 8.134 -0.588 20.914 -0.0636 -0.4987 -0.0651 + 155HSD HB168235 8.155 -0.644 21.008 0.6728 -0.1847 -0.0349 + 155HSD HB268236 8.199 -0.639 20.839 -0.4533 -1.4318 0.2139 + 155HSD ND168237 7.960 -0.664 20.744 0.5305 -0.5227 -0.0502 + 155HSD HD168238 8.016 -0.683 20.663 -1.5895 0.1160 -1.7422 + 155HSD CG68239 7.989 -0.607 20.862 0.0153 -0.5828 -0.0692 + 155HSD CE168240 7.821 -0.663 20.736 -1.1617 -0.1453 -0.0169 + 155HSD HE168241 7.770 -0.722 20.660 0.8014 -2.0618 0.0512 + 155HSD NE268242 7.765 -0.616 20.845 -0.2750 -0.3159 0.1370 + 155HSD CD268243 7.874 -0.579 20.924 0.1418 -0.4930 0.0895 + 155HSD HD268244 7.854 -0.523 21.015 1.7286 -0.5086 0.4684 + 155HSD C68245 8.323 -0.435 20.952 0.4125 -0.0887 0.2402 + 155HSD O68246 8.390 -0.360 20.880 -0.2974 -1.3310 -0.0810 + 156GLY N68247 8.380 -0.505 21.055 0.1633 0.0102 -0.3943 + 156GLY HN68248 8.312 -0.553 21.108 -0.4678 0.2419 -0.9799 + 156GLY CA68249 8.522 -0.518 21.081 -0.5633 0.9098 0.0976 + 156GLY HA168250 8.521 -0.594 21.158 -0.9006 1.4682 0.6477 + 156GLY HA268251 8.560 -0.424 21.119 -1.4953 -0.1985 4.2305 + 156GLY C68252 8.613 -0.560 20.970 -0.2822 0.8428 -0.1872 + 156GLY O68253 8.573 -0.619 20.868 -0.0956 -0.0624 0.0228 + 157PRO N68254 8.742 -0.544 20.990 0.0122 -0.4049 0.7353 + 157PRO CD68255 8.807 -0.501 21.111 0.1246 0.0406 -0.4688 + 157PRO HD168256 8.773 -0.558 21.200 -1.1691 -1.2465 -1.7412 + 157PRO HD268257 8.790 -0.391 21.121 -1.1188 -0.2058 0.2738 + 157PRO CA68258 8.833 -0.583 20.882 -1.7590 0.3665 0.3110 + 157PRO HA68259 8.800 -0.555 20.783 -0.5062 -1.3140 -0.6389 + 157PRO CB68260 8.960 -0.504 20.920 -0.0049 0.1014 0.2098 + 157PRO HB168261 8.952 -0.399 20.887 0.5978 -0.1032 -0.6321 + 157PRO HB268262 9.045 -0.554 20.869 -1.1968 -1.4715 -0.3262 + 157PRO CG68263 8.956 -0.512 21.078 0.3260 0.0705 -0.3491 + 157PRO HG168264 8.989 -0.610 21.119 0.7779 0.8647 1.2334 + 157PRO HG268265 9.018 -0.431 21.121 2.6112 -0.4115 -2.4889 + 157PRO C68266 8.866 -0.732 20.887 -0.0486 0.9004 0.3728 + 157PRO O68267 8.981 -0.784 20.889 -0.2487 0.0720 -0.0444 + 158THR N68268 8.754 -0.815 20.878 0.0496 0.0149 0.2004 + 158THR HN68269 8.669 -0.765 20.864 0.9340 1.5633 0.1051 + 158THR CA68270 8.761 -0.964 20.867 0.5739 0.3806 -0.2587 + 158THR HA68271 8.841 -1.001 20.929 1.1091 -0.3313 -1.3606 + 158THR CB68272 8.635 -1.030 20.932 0.3509 0.2610 -0.6413 + 158THR HB68273 8.621 -0.975 21.027 -0.7155 0.2939 -0.8052 + 158THR OG168274 8.657 -1.175 20.954 -0.4622 -0.3723 0.5409 + 158THR HG168275 8.635 -1.187 21.046 -1.3772 -1.9841 0.1592 + 158THR CG268276 8.498 -1.022 20.860 0.2383 -0.0903 0.1869 + 158THR HG2168277 8.503 -1.072 20.760 1.6165 1.5227 -0.6057 + 158THR HG2268278 8.474 -0.914 20.852 1.0926 0.3605 2.8126 + 158THR HG2368279 8.417 -1.065 20.922 -0.0836 0.0403 -0.1353 + 158THR C68280 8.783 -1.010 20.719 -0.1234 -0.1682 0.8036 + 158THR O68281 8.798 -0.925 20.626 0.6520 0.5265 -0.3514 + 159VAL N68282 8.810 -1.146 20.699 0.3272 -0.5447 -0.4098 + 159VAL HN68283 8.783 -1.196 20.781 1.3472 1.5397 1.2821 + 159VAL CA68284 8.849 -1.213 20.579 0.0818 -0.0858 -0.1920 + 159VAL HA68285 8.942 -1.165 20.554 0.6506 -0.8278 0.4344 + 159VAL CB68286 8.893 -1.355 20.588 0.6249 -0.5586 0.0105 + 159VAL HB68287 8.811 -1.409 20.640 2.6991 -1.4229 2.5812 + 159VAL CG168288 8.912 -1.426 20.455 0.2831 -0.0675 0.3976 + 159VAL HG1168289 8.821 -1.446 20.396 1.3715 -1.6837 -0.8326 + 159VAL HG1268290 8.962 -1.525 20.466 -2.0882 -1.7508 -2.5263 + 159VAL HG1368291 8.987 -1.375 20.391 2.7960 -2.0420 1.5430 + 159VAL CG268292 9.014 -1.367 20.676 0.0988 -0.8117 -0.6085 + 159VAL HG2168293 8.982 -1.381 20.781 -0.2869 0.4316 -0.5492 + 159VAL HG2268294 9.075 -1.275 20.667 1.4664 -1.5985 0.2814 + 159VAL HG2368295 9.080 -1.453 20.651 1.3665 0.1214 -0.5108 + 159VAL C68296 8.737 -1.193 20.473 -0.1747 0.0944 0.3909 + 159VAL O68297 8.618 -1.213 20.493 -0.7418 -0.0350 0.5583 + 160ILE N68298 8.781 -1.147 20.353 0.0610 -0.2250 0.9036 + 160ILE HN68299 8.879 -1.134 20.338 -0.1513 -0.3679 -0.8122 + 160ILE CA68300 8.706 -1.087 20.247 -0.1295 1.0226 0.3572 + 160ILE HA68301 8.613 -1.046 20.284 -1.1135 -0.0738 -0.7899 + 160ILE CB68302 8.778 -0.962 20.195 0.7460 -0.6784 0.8401 + 160ILE HB68303 8.819 -0.894 20.273 0.8259 -1.8952 1.8959 + 160ILE CG268304 8.886 -1.005 20.097 -0.0637 -0.2018 -0.1465 + 160ILE HG2168305 8.846 -1.066 20.013 -0.6420 -1.7790 1.2313 + 160ILE HG2268306 8.963 -1.061 20.155 0.5629 0.1152 -0.6483 + 160ILE HG2368307 8.931 -0.910 20.061 -4.2865 2.1837 0.2984 + 160ILE CG168308 8.675 -0.874 20.123 -0.1823 -0.3942 0.0464 + 160ILE HG1168309 8.618 -0.932 20.047 1.4918 -0.1967 -1.4192 + 160ILE HG1268310 8.731 -0.794 20.070 1.5373 -1.8560 -0.4343 + 160ILE CD68311 8.568 -0.814 20.219 -0.2007 0.0294 0.1957 + 160ILE HD168312 8.620 -0.752 20.295 1.8842 0.0808 -1.1997 + 160ILE HD268313 8.505 -0.889 20.271 1.4317 -0.0771 2.1246 + 160ILE HD368314 8.498 -0.746 20.165 0.1844 -0.8881 -1.5581 + 160ILE C68315 8.681 -1.195 20.140 0.2948 -0.5280 -0.2747 + 160ILE O68316 8.631 -1.170 20.031 -0.2137 0.7596 -0.3244 + 161GLY N68317 8.718 -1.318 20.167 -0.7317 -0.0042 0.2027 + 161GLY HN68318 8.752 -1.338 20.259 0.7289 -0.2615 -0.3636 + 161GLY CA68319 8.724 -1.434 20.076 -0.0520 0.4938 0.1216 + 161GLY HA168320 8.757 -1.525 20.125 -0.3084 0.1825 -0.2865 + 161GLY HA268321 8.788 -1.404 19.994 -0.2448 -0.4424 -0.3817 + 161GLY C68322 8.596 -1.463 20.006 0.3220 -0.6428 -0.6034 + 161GLY O68323 8.591 -1.469 19.883 0.1120 -0.0574 -0.1165 + 162LEU N68324 8.480 -1.478 20.079 0.6720 -0.1857 -0.1789 + 162LEU HN68325 8.481 -1.468 20.178 -0.5437 1.6562 -0.3162 + 162LEU CA68326 8.346 -1.492 20.031 0.3633 0.3487 0.8080 + 162LEU HA68327 8.343 -1.584 19.975 1.1197 0.0400 1.2576 + 162LEU CB68328 8.240 -1.493 20.146 0.2967 -0.6699 0.5865 + 162LEU HB168329 8.134 -1.513 20.120 0.0044 1.6211 -0.2051 + 162LEU HB268330 8.239 -1.392 20.193 2.1603 -0.6573 0.6931 + 162LEU CG68331 8.272 -1.593 20.258 -0.0781 -0.6617 -0.2720 + 162LEU HG68332 8.374 -1.582 20.302 -1.5365 1.3635 3.0093 + 162LEU CD168333 8.186 -1.573 20.386 0.1478 -0.2151 0.4414 + 162LEU HD1168334 8.084 -1.555 20.345 0.9566 1.2060 -1.0966 + 162LEU HD1268335 8.214 -1.483 20.445 -1.4759 0.9338 -0.4492 + 162LEU HD1368336 8.188 -1.655 20.461 0.6504 0.6665 1.4109 + 162LEU CD268337 8.257 -1.731 20.206 0.2675 0.8576 0.0901 + 162LEU HD2168338 8.311 -1.748 20.111 -0.8266 -0.3269 -0.3365 + 162LEU HD2268339 8.151 -1.751 20.180 -0.3805 3.9674 -0.1269 + 162LEU HD2368340 8.284 -1.805 20.285 -5.1371 0.2618 1.7678 + 162LEU C68341 8.310 -1.382 19.939 0.8521 0.3101 -0.0063 + 162LEU O68342 8.272 -1.412 19.825 0.1684 0.2813 -0.1641 + 163GLU N68343 8.330 -1.254 19.985 -0.0516 0.2116 0.1430 + 163GLU HN68344 8.360 -1.239 20.078 -0.5482 -0.8286 0.4806 + 163GLU CA68345 8.307 -1.136 19.902 0.1921 0.4095 0.8103 + 163GLU HA68346 8.204 -1.134 19.868 1.0507 -1.0506 -2.2382 + 163GLU CB68347 8.322 -1.005 19.983 -0.3155 0.6487 0.2350 + 163GLU HB168348 8.334 -0.922 19.911 1.9242 2.0993 2.1170 + 163GLU HB268349 8.414 -1.010 20.045 -0.7896 0.3760 0.9271 + 163GLU CG68350 8.206 -0.977 20.080 -0.2226 0.0891 -0.9328 + 163GLU HG168351 8.187 -1.063 20.147 0.7155 0.0200 -0.7500 + 163GLU HG268352 8.114 -0.981 20.017 0.4451 -1.3869 -1.8539 + 163GLU CD68353 8.199 -0.846 20.162 -0.4556 -0.6001 -0.6811 + 163GLU OE168354 8.208 -0.732 20.113 0.3807 -0.5895 0.6221 + 163GLU OE268355 8.197 -0.857 20.289 -0.1168 -0.3847 0.9909 + 163GLU C68356 8.385 -1.138 19.776 -0.6019 -0.3411 -0.1525 + 163GLU O68357 8.331 -1.113 19.669 -0.3534 1.0217 -0.3528 + 164THR N68358 8.518 -1.174 19.782 0.7704 -0.6608 0.2339 + 164THR HN68359 8.562 -1.196 19.869 0.0490 0.0861 0.8066 + 164THR CA68360 8.598 -1.195 19.657 -0.1275 -0.0900 0.0626 + 164THR HA68361 8.600 -1.104 19.600 1.0998 -1.1806 -1.7574 + 164THR CB68362 8.741 -1.238 19.694 -0.0569 0.1254 0.4398 + 164THR HB68363 8.745 -1.320 19.769 -0.7286 1.6044 2.1700 + 164THR OG168364 8.813 -1.129 19.744 0.1891 -0.1725 0.2413 + 164THR HG168365 8.756 -1.080 19.803 -0.3772 0.0815 -0.5091 + 164THR CG268366 8.821 -1.285 19.566 -0.4351 0.2197 0.2211 + 164THR HG2168367 8.931 -1.277 19.584 -0.6384 -0.6887 2.1488 + 164THR HG2268368 8.790 -1.225 19.478 -0.0461 0.3125 0.1422 + 164THR HG2368369 8.813 -1.396 19.559 0.7164 0.0642 1.0161 + 164THR C68370 8.537 -1.303 19.568 0.0787 -0.4653 0.9102 + 164THR O68371 8.519 -1.288 19.447 0.0315 -0.0399 0.2161 + 165ASN N68372 8.502 -1.424 19.615 -0.4297 -0.1497 0.0477 + 165ASN HN68373 8.530 -1.456 19.705 0.2848 -0.6490 -0.3450 + 165ASN CA68374 8.426 -1.528 19.533 -0.5775 0.2215 -0.2905 + 165ASN HA68375 8.478 -1.551 19.441 -0.6248 -0.5102 -0.1410 + 165ASN CB68376 8.375 -1.642 19.626 -0.5099 0.1625 -0.1745 + 165ASN HB168377 8.301 -1.710 19.580 -0.5174 -0.3299 0.5486 + 165ASN HB268378 8.326 -1.602 19.718 -0.3524 -1.8883 0.8495 + 165ASN CG68379 8.486 -1.744 19.656 -0.3205 0.0505 0.4499 + 165ASN OD168380 8.596 -1.730 19.599 0.5101 -0.2765 -0.6335 + 165ASN ND268381 8.454 -1.837 19.740 0.3267 -0.3089 0.2602 + 165ASN HD2168382 8.524 -1.908 19.747 1.3455 0.6347 -0.0436 + 165ASN HD2268383 8.357 -1.843 19.767 0.4695 -0.8984 0.6522 + 165ASN C68384 8.291 -1.482 19.476 0.0258 -0.4405 -0.1440 + 165ASN O68385 8.259 -1.508 19.361 -0.0221 -0.4532 -0.4284 + 166GLN N68386 8.208 -1.414 19.556 -0.0667 0.3058 -0.3630 + 166GLN HN68387 8.233 -1.410 19.652 -2.0165 -1.0603 0.2651 + 166GLN CA68388 8.082 -1.367 19.519 -0.2253 0.1009 0.6042 + 166GLN HA68389 8.028 -1.449 19.474 1.1328 -0.3954 -0.1990 + 166GLN CB68390 8.004 -1.313 19.638 0.0795 0.6077 -0.4082 + 166GLN HB168391 7.921 -1.249 19.602 -0.4921 0.9605 1.3864 + 166GLN HB268392 8.079 -1.252 19.693 3.3658 -3.6463 0.3560 + 166GLN CG68393 7.949 -1.422 19.738 -0.0907 0.1462 0.6659 + 166GLN HG168394 7.889 -1.389 19.825 0.2464 -1.4176 1.5405 + 166GLN HG268395 8.033 -1.487 19.771 -0.8638 -0.6527 1.1035 + 166GLN CD68396 7.858 -1.511 19.653 0.0789 -0.2595 0.4873 + 166GLN OE168397 7.787 -1.467 19.565 -0.1775 0.3627 0.1669 + 166GLN NE268398 7.871 -1.642 19.673 0.2043 -0.0646 -0.0981 + 166GLN HE2168399 7.817 -1.707 19.619 0.6122 -0.4330 -0.0632 + 166GLN HE2268400 7.919 -1.664 19.758 0.4050 0.9826 0.0722 + 166GLN C68401 8.098 -1.263 19.414 0.6495 0.1399 0.3776 + 166GLN O68402 8.017 -1.250 19.319 0.3183 0.3871 -0.5906 + 167ALA N68403 8.200 -1.177 19.427 0.0295 0.2207 -0.0044 + 167ALA HN68404 8.260 -1.186 19.506 0.1556 0.7259 -0.0350 + 167ALA CA68405 8.239 -1.078 19.322 0.0393 0.6016 0.2326 + 167ALA HA68406 8.148 -1.022 19.309 -0.4334 -0.2981 -0.4840 + 167ALA CB68407 8.346 -0.978 19.367 0.3093 1.1248 -0.3642 + 167ALA HB168408 8.445 -1.027 19.373 0.4447 1.5296 1.0444 + 167ALA HB268409 8.311 -0.932 19.462 1.6090 1.2775 0.0693 + 167ALA HB368410 8.363 -0.896 19.294 1.7528 0.5189 -0.7501 + 167ALA C68411 8.276 -1.144 19.185 -0.5855 -0.1840 0.3068 + 167ALA O68412 8.224 -1.106 19.085 0.8077 -0.1566 0.6808 + 168LEU N68413 8.355 -1.256 19.190 0.3611 0.3008 -0.8007 + 168LEU HN68414 8.383 -1.283 19.282 -1.2819 0.9106 -0.0628 + 168LEU CA68415 8.409 -1.332 19.078 -0.4213 0.1084 0.1067 + 168LEU HA68416 8.457 -1.259 19.015 2.1272 -0.2453 1.5293 + 168LEU CB68417 8.519 -1.434 19.123 0.0917 0.0835 0.5687 + 168LEU HB168418 8.501 -1.514 19.199 1.2762 -0.8046 -0.0456 + 168LEU HB268419 8.593 -1.370 19.175 0.0870 1.3009 -0.8615 + 168LEU CG68420 8.592 -1.502 19.005 0.0924 -0.5097 0.5929 + 168LEU HG68421 8.521 -1.569 18.951 1.0870 0.1868 -1.6894 + 168LEU CD168422 8.646 -1.397 18.902 -0.2644 0.1773 0.4457 + 168LEU HD1168423 8.558 -1.354 18.849 1.1495 1.5663 -0.8792 + 168LEU HD1268424 8.720 -1.436 18.829 -0.6345 0.4968 -0.1086 + 168LEU HD1368425 8.689 -1.308 18.953 -2.1343 2.2542 -1.3612 + 168LEU CD268426 8.706 -1.595 19.049 -0.3473 0.1565 -0.0703 + 168LEU HD2168427 8.694 -1.627 19.154 -0.5178 1.9704 0.5029 + 168LEU HD2268428 8.804 -1.543 19.052 0.6256 -1.5075 -1.2058 + 168LEU HD2368429 8.715 -1.681 18.979 0.2007 0.3826 -0.2883 + 168LEU C68430 8.305 -1.389 18.986 -0.6184 -0.5014 0.4858 + 168LEU O68431 8.300 -1.365 18.867 -0.1054 0.1473 0.2120 + 169TRP N68432 8.204 -1.462 19.036 -0.3328 0.2754 -0.2766 + 169TRP HN68433 8.199 -1.482 19.133 1.2662 -1.1407 -0.4266 + 169TRP CA68434 8.119 -1.534 18.939 -0.0023 0.8163 -0.0372 + 169TRP HA68435 8.184 -1.591 18.875 -0.0402 0.4249 0.2701 + 169TRP CB68436 8.051 -1.649 19.015 0.2209 0.1399 0.4051 + 169TRP HB168437 8.132 -1.700 19.072 -1.2623 -0.5623 2.0101 + 169TRP HB268438 8.004 -1.716 18.941 -0.4491 2.0726 -1.0186 + 169TRP CG68439 7.949 -1.599 19.110 0.2434 -0.3002 -0.0234 + 169TRP CD168440 7.953 -1.590 19.250 -0.1316 0.1936 0.2780 + 169TRP HD168441 8.036 -1.613 19.314 0.1284 -0.3321 -0.2268 + 169TRP NE168442 7.829 -1.540 19.294 0.5661 -0.3264 0.3181 + 169TRP HE168443 7.800 -1.527 19.387 -0.5495 1.3581 -0.2072 + 169TRP CE268444 7.738 -1.531 19.193 -0.2029 0.0165 -0.3964 + 169TRP CD268445 7.808 -1.569 19.078 0.0675 0.2712 0.2704 + 169TRP CE368446 7.728 -1.575 18.964 -0.1262 0.2665 0.5769 + 169TRP HE368447 7.778 -1.609 18.874 -0.9722 0.0178 0.1929 + 169TRP CZ368448 7.605 -1.518 18.958 -0.0925 -0.0305 -0.0182 + 169TRP HZ368449 7.542 -1.521 18.870 0.8123 0.4220 -0.7016 + 169TRP CZ268450 7.611 -1.483 19.196 -0.4204 -0.1166 0.1939 + 169TRP HZ268451 7.568 -1.450 19.290 0.1276 0.4067 0.2620 + 169TRP CH268452 7.544 -1.472 19.072 -0.1362 0.4947 0.6278 + 169TRP HH268453 7.441 -1.441 19.067 -0.3545 -0.4076 -3.1014 + 169TRP C68454 8.020 -1.443 18.871 0.1845 0.4480 0.0387 + 169TRP O68455 7.968 -1.464 18.761 -0.0751 -0.9121 0.0799 + 170LEU N68456 7.991 -1.338 18.944 0.5006 -0.1068 0.0865 + 170LEU HN68457 8.030 -1.316 19.033 1.2117 -3.2270 0.6832 + 170LEU CA68458 7.910 -1.234 18.888 -0.0633 -0.4449 0.6269 + 170LEU HA68459 7.817 -1.275 18.852 0.5526 0.4033 -2.1368 + 170LEU CB68460 7.873 -1.126 18.998 0.4234 0.2053 0.1421 + 170LEU HB168461 7.958 -1.072 19.046 -1.0393 2.0600 0.7690 + 170LEU HB268462 7.806 -1.167 19.076 1.2003 -0.0115 0.7151 + 170LEU CG68463 7.781 -1.010 18.949 -0.1150 -0.0912 -0.1634 + 170LEU HG68464 7.826 -0.948 18.868 -1.9574 0.5708 -0.7555 + 170LEU CD168465 7.642 -1.056 18.891 -0.2981 -0.1778 -0.5855 + 170LEU HD1168466 7.591 -0.963 18.858 -1.9878 -1.8930 -3.1843 + 170LEU HD1268467 7.591 -1.114 18.971 -1.9266 0.9088 -0.8099 + 170LEU HD1368468 7.667 -1.128 18.810 1.1028 -2.2074 1.5133 + 170LEU CD268469 7.758 -0.909 19.055 0.1054 -0.1892 -0.3757 + 170LEU HD2168470 7.695 -0.954 19.135 -0.1890 1.2940 0.2670 + 170LEU HD2268471 7.703 -0.817 19.026 0.1858 0.2747 0.8519 + 170LEU HD2368472 7.856 -0.882 19.100 -1.6365 0.9429 3.1511 + 170LEU C68473 7.977 -1.162 18.770 -0.6611 0.4371 0.2055 + 170LEU O68474 7.915 -1.114 18.678 -0.3674 -0.0257 0.2377 + 171GLU N68475 8.109 -1.148 18.779 0.3948 -0.0208 0.0272 + 171GLU HN68476 8.160 -1.173 18.862 -1.1907 -0.6271 0.8588 + 171GLU CA68477 8.188 -1.101 18.668 0.3433 0.5110 -0.3871 + 171GLU HA68478 8.136 -1.014 18.631 -0.2680 0.4171 0.2198 + 171GLU CB68479 8.334 -1.065 18.708 0.0387 0.6386 -0.1976 + 171GLU HB168480 8.394 -1.038 18.619 -0.3576 2.7825 0.1477 + 171GLU HB268481 8.378 -1.156 18.756 1.6482 1.5402 0.0880 + 171GLU CG68482 8.352 -0.946 18.804 0.2001 -0.2865 -0.0427 + 171GLU HG168483 8.455 -0.944 18.845 -0.3923 -1.5583 1.6114 + 171GLU HG268484 8.289 -0.956 18.895 2.3036 4.4409 2.3224 + 171GLU CD68485 8.315 -0.817 18.736 -0.4276 0.1460 -0.1216 + 171GLU OE168486 8.281 -0.718 18.813 -0.5929 0.3600 0.1592 + 171GLU OE268487 8.328 -0.810 18.614 -0.3363 -0.1611 -0.1405 + 171GLU C68488 8.184 -1.197 18.551 0.7121 -0.4955 0.1489 + 171GLU O68489 8.183 -1.156 18.434 -0.3138 -0.2556 0.0941 + 172ILE N68490 8.176 -1.329 18.574 -0.0043 -0.8995 0.3961 + 172ILE HN68491 8.178 -1.365 18.667 -2.4547 -2.5555 -0.0924 + 172ILE CA68492 8.182 -1.421 18.469 0.2149 -0.7326 -0.2382 + 172ILE HA68493 8.248 -1.392 18.389 -0.0269 -0.0605 -0.1948 + 172ILE CB68494 8.227 -1.557 18.522 -0.6168 -0.4260 0.3217 + 172ILE HB68495 8.166 -1.589 18.609 -3.2745 1.5179 -0.7110 + 172ILE CG268496 8.201 -1.677 18.422 0.0659 -0.1190 -0.2496 + 172ILE HG2168497 8.091 -1.692 18.415 0.2029 -0.7099 -1.4438 + 172ILE HG2268498 8.244 -1.777 18.444 -0.7370 -0.2611 0.7186 + 172ILE HG2368499 8.248 -1.651 18.325 1.1983 2.6248 0.9404 + 172ILE CG168500 8.377 -1.552 18.553 0.1195 -0.5241 0.3039 + 172ILE HG1168501 8.406 -1.457 18.602 2.2771 -0.7539 -0.4091 + 172ILE HG1268502 8.441 -1.554 18.462 1.8964 -0.1424 1.4926 + 172ILE CD68503 8.422 -1.659 18.648 0.4335 0.1088 0.3211 + 172ILE HD168504 8.381 -1.753 18.605 0.5863 -0.3720 1.1819 + 172ILE HD268505 8.370 -1.665 18.747 -1.1215 1.7561 -0.3579 + 172ILE HD368506 8.532 -1.658 18.661 0.4930 0.8135 -0.2521 + 172ILE C68507 8.044 -1.422 18.407 -0.5738 -0.2325 -0.0208 + 172ILE O68508 8.038 -1.428 18.284 -0.6034 -0.3214 -0.8004 + 173ILE N68509 7.929 -1.411 18.487 0.0761 -0.7051 0.5527 + 173ILE HN68510 7.946 -1.398 18.584 -1.1418 -0.1231 0.7108 + 173ILE CA68511 7.796 -1.386 18.429 0.0024 -0.1343 -0.1037 + 173ILE HA68512 7.781 -1.454 18.347 2.7363 1.1191 -1.7878 + 173ILE CB68513 7.686 -1.404 18.533 -0.0073 -0.2851 0.2421 + 173ILE HB68514 7.706 -1.337 18.619 0.0000 -0.9593 0.7799 + 173ILE CG268515 7.549 -1.363 18.467 0.1662 -0.9710 -0.2688 + 173ILE HG2168516 7.523 -1.420 18.376 1.6069 -1.3334 -0.4918 + 173ILE HG2268517 7.554 -1.255 18.442 2.4666 -0.7958 0.6476 + 173ILE HG2368518 7.475 -1.380 18.548 -0.2736 3.0485 0.3600 + 173ILE CG168519 7.681 -1.547 18.595 -0.1742 0.5425 0.1670 + 173ILE HG1168520 7.590 -1.559 18.656 -0.0035 -0.8025 0.1877 + 173ILE HG1268521 7.771 -1.573 18.655 -0.3701 0.7869 0.5681 + 173ILE CD68522 7.653 -1.657 18.500 0.4027 -0.4618 0.3272 + 173ILE HD168523 7.578 -1.635 18.422 0.9029 -1.9147 -0.6056 + 173ILE HD268524 7.611 -1.745 18.553 -0.2303 0.0749 0.7276 + 173ILE HD368525 7.746 -1.692 18.450 1.5077 -0.3473 2.1945 + 173ILE C68526 7.799 -1.259 18.347 -0.6644 -0.1091 0.1205 + 173ILE O68527 7.757 -1.259 18.230 0.0703 0.4239 0.1514 + 174CYS N68528 7.845 -1.147 18.404 -0.2312 0.1394 -0.9512 + 174CYS HN68529 7.876 -1.144 18.498 -0.5894 1.8191 -0.8512 + 174CYS CA68530 7.843 -1.019 18.318 0.2204 0.6337 -0.1394 + 174CYS HA68531 7.744 -0.996 18.283 0.3354 0.0291 -0.8847 + 174CYS CB68532 7.889 -0.889 18.394 0.1663 0.4894 -0.0925 + 174CYS HB168533 7.867 -0.804 18.325 -0.5127 2.0573 1.9694 + 174CYS HB268534 7.998 -0.899 18.413 0.0740 -2.8855 -0.7432 + 174CYS SG68535 7.814 -0.847 18.549 -0.0344 -0.3445 0.0686 + 174CYS HG168536 7.819 -0.966 18.607 0.5033 -0.2849 0.1515 + 174CYS C68537 7.927 -1.025 18.189 -0.3372 0.9126 -0.0365 + 174CYS O68538 7.900 -0.963 18.085 0.4655 0.2362 0.4530 + 175GLY N68539 8.050 -1.097 18.194 -0.3317 0.4586 0.1849 + 175GLY HN68540 8.075 -1.149 18.276 -1.8218 -1.4655 -0.5100 + 175GLY CA68541 8.145 -1.099 18.080 -0.1099 -0.4368 -0.4497 + 175GLY HA168542 8.230 -1.161 18.107 0.9517 0.6697 -1.1578 + 175GLY HA268543 8.156 -0.998 18.043 -0.7804 -0.4446 -0.6805 + 175GLY C68544 8.081 -1.180 17.970 0.4504 -0.1525 0.0704 + 175GLY O68545 8.093 -1.142 17.854 -0.3532 0.4377 -0.3640 + 176PHE N68546 8.026 -1.295 18.008 1.4889 -0.2375 0.1259 + 176PHE HN68547 8.010 -1.311 18.105 1.3672 1.1747 0.3552 + 176PHE CA68548 7.965 -1.381 17.910 0.0079 -0.4777 -0.2440 + 176PHE HA68549 8.036 -1.387 17.829 1.8475 1.8931 1.0447 + 176PHE CB68550 7.946 -1.524 17.976 0.2735 0.2052 -0.6386 + 176PHE HB168551 7.883 -1.522 18.067 2.7034 -1.0941 1.1817 + 176PHE HB268552 8.046 -1.561 18.009 1.1704 -0.2492 -3.5402 + 176PHE CG68553 7.879 -1.635 17.890 -0.3029 -0.3757 -0.2991 + 176PHE CD168554 7.960 -1.745 17.852 0.5886 0.2404 -0.2705 + 176PHE HD168555 8.063 -1.753 17.882 0.2965 0.7571 0.9611 + 176PHE CE168556 7.898 -1.857 17.787 -0.1919 0.7922 0.3818 + 176PHE HE168557 7.959 -1.938 17.749 -1.7284 -1.4783 2.5366 + 176PHE CZ68558 7.760 -1.859 17.764 -0.2019 0.4487 -0.6503 + 176PHE HZ68559 7.718 -1.939 17.704 1.2597 -1.1792 0.3875 + 176PHE CD268560 7.740 -1.647 17.866 -0.0705 -0.1827 -0.1376 + 176PHE HD268561 7.677 -1.563 17.891 -0.5401 -0.3806 -0.6583 + 176PHE CE268562 7.683 -1.748 17.802 0.5988 0.3856 -0.4103 + 176PHE HE268563 7.575 -1.748 17.794 0.5742 1.3604 -0.1881 + 176PHE C68564 7.834 -1.330 17.857 -0.3464 -0.1383 0.6996 + 176PHE O68565 7.812 -1.330 17.733 0.1565 0.4422 -0.7698 + 177VAL N68566 7.748 -1.266 17.934 -0.1223 0.4051 -0.1027 + 177VAL HN68567 7.756 -1.274 18.033 0.8248 -3.5761 -0.3289 + 177VAL CA68568 7.626 -1.200 17.880 -0.4114 -0.1479 0.1702 + 177VAL HA68569 7.559 -1.268 17.829 0.7546 0.5504 -2.4176 + 177VAL CB68570 7.563 -1.143 18.007 -0.7116 -0.2749 -0.0295 + 177VAL HB68571 7.635 -1.082 18.064 -1.4027 2.1471 -1.5897 + 177VAL CG168572 7.444 -1.046 17.983 0.4209 -0.0824 -0.3848 + 177VAL HG1168573 7.388 -1.043 18.079 0.0850 -0.1037 -0.5781 + 177VAL HG1268574 7.382 -1.091 17.902 -2.2416 1.0736 0.8903 + 177VAL HG1368575 7.466 -0.940 17.962 -1.5471 0.1441 -1.6227 + 177VAL CG268576 7.499 -1.268 18.082 0.1648 0.2058 -0.4224 + 177VAL HG2168577 7.470 -1.227 18.181 4.0893 0.3832 0.8319 + 177VAL HG2268578 7.568 -1.354 18.099 0.1913 0.4250 0.6944 + 177VAL HG2368579 7.417 -1.297 18.013 1.3379 -2.4948 -0.8055 + 177VAL C68580 7.661 -1.089 17.779 0.5290 -0.0595 -0.2790 + 177VAL O68581 7.607 -1.080 17.670 -0.0148 0.1252 -0.2231 + 178PHE N68582 7.764 -1.014 17.806 0.2068 0.3640 -0.0170 + 178PHE HN68583 7.811 -1.010 17.894 1.4293 -1.1311 -0.5485 + 178PHE CA68584 7.816 -0.912 17.716 -0.0125 0.8545 0.2675 + 178PHE HA68585 7.731 -0.850 17.688 1.0906 2.5570 0.5484 + 178PHE CB68586 7.925 -0.813 17.780 0.0611 0.2935 -0.0586 + 178PHE HB168587 7.962 -0.741 17.703 1.7727 1.6346 1.8800 + 178PHE HB268588 8.011 -0.868 17.823 -1.8229 -1.4878 1.6110 + 178PHE CG68589 7.874 -0.711 17.888 -0.1299 0.7587 0.3809 + 178PHE CD168590 7.962 -0.691 17.997 0.3135 0.1498 -0.2903 + 178PHE HD168591 8.064 -0.727 18.005 1.1793 2.1560 -1.4502 + 178PHE CE168592 7.918 -0.609 18.099 1.4065 -0.1566 0.7345 + 178PHE HE168593 7.979 -0.591 18.187 -1.4022 1.2661 2.5227 + 178PHE CZ68594 7.790 -0.551 18.103 -0.6589 0.6090 -0.0458 + 178PHE HZ68595 7.762 -0.476 18.176 0.9450 2.5420 -1.3002 + 178PHE CD268596 7.749 -0.655 17.884 -0.1800 -0.3361 0.6993 + 178PHE HD268597 7.696 -0.692 17.798 0.5321 -0.9226 0.5053 + 178PHE CE268598 7.707 -0.573 17.987 -0.2422 -0.1665 -0.2426 + 178PHE HE268599 7.603 -0.542 17.993 0.0353 0.7165 0.0622 + 178PHE C68600 7.867 -0.968 17.582 -1.0523 -0.2374 -0.3581 + 178PHE O68601 7.832 -0.917 17.477 0.1620 0.5431 -0.6325 + 179LEU N68602 7.952 -1.069 17.584 0.1208 0.0372 0.2529 + 179LEU HN68603 7.988 -1.109 17.668 0.9412 -4.2826 -1.8768 + 179LEU CA68604 8.004 -1.129 17.466 0.0652 0.4099 -0.3890 + 179LEU HA68605 8.037 -1.050 17.400 0.0941 0.1356 -0.7043 + 179LEU CB68606 8.118 -1.221 17.506 0.0749 0.2318 0.4084 + 179LEU HB168607 8.158 -1.281 17.421 -0.5594 2.8687 -1.8813 + 179LEU HB268608 8.096 -1.301 17.580 1.6045 -0.6680 -0.0630 + 179LEU CG68609 8.239 -1.152 17.570 -0.5325 0.2002 -0.1615 + 179LEU HG68610 8.218 -1.099 17.665 0.9555 -0.7472 0.7457 + 179LEU CD168611 8.340 -1.262 17.604 -0.3352 1.1607 0.1960 + 179LEU HD1168612 8.432 -1.227 17.657 0.2963 -1.4663 0.9974 + 179LEU HD1268613 8.381 -1.313 17.514 1.4179 1.4156 0.7957 + 179LEU HD1368614 8.304 -1.338 17.676 -0.0768 0.8474 -0.0058 + 179LEU CD268615 8.303 -1.049 17.482 0.7103 0.0557 -0.5114 + 179LEU HD2168616 8.258 -0.948 17.491 0.3216 -0.1221 -0.4158 + 179LEU HD2268617 8.288 -1.078 17.375 -1.4396 1.1115 -0.5425 + 179LEU HD2368618 8.408 -1.041 17.516 0.4505 -1.0030 0.5913 + 179LEU C68619 7.899 -1.204 17.384 -0.7923 0.2105 -0.1156 + 179LEU O68620 7.898 -1.194 17.261 0.0090 0.1349 -0.0029 + 180PHE N68621 7.797 -1.273 17.454 0.7691 -0.2201 0.3564 + 180PHE HN68622 7.795 -1.283 17.553 1.0876 -0.2915 0.3573 + 180PHE CA68623 7.688 -1.343 17.392 0.0056 0.4532 -0.4633 + 180PHE HA68624 7.724 -1.406 17.312 -0.9617 -1.6742 0.6804 + 180PHE CB68625 7.612 -1.439 17.496 0.4479 0.1336 -0.0429 + 180PHE HB168626 7.604 -1.384 17.592 0.9007 0.0692 0.0330 + 180PHE HB268627 7.662 -1.535 17.520 -2.1281 -1.3829 -0.3138 + 180PHE CG68628 7.469 -1.472 17.458 -0.6228 -0.4673 0.6004 + 180PHE CD168629 7.428 -1.569 17.369 -0.6447 -0.6336 -0.1986 + 180PHE HD168630 7.501 -1.633 17.321 -0.5151 0.5833 -1.6902 + 180PHE CE168631 7.299 -1.582 17.319 -0.3614 0.0014 0.2466 + 180PHE HE168632 7.264 -1.661 17.255 -0.7844 -0.9656 1.6254 + 180PHE CZ68633 7.205 -1.490 17.357 0.4090 0.2206 0.3071 + 180PHE HZ68634 7.101 -1.501 17.327 0.3752 1.1765 0.0094 + 180PHE CD268635 7.370 -1.382 17.488 -0.2953 -0.7796 -0.1583 + 180PHE HD268636 7.395 -1.295 17.547 -0.7157 -0.4707 -0.4309 + 180PHE CE268637 7.239 -1.388 17.442 -0.3337 0.4384 -0.1994 + 180PHE HE268638 7.158 -1.324 17.474 -0.6462 -0.2531 0.4631 + 180PHE C68639 7.598 -1.234 17.326 0.0753 1.2779 -0.3060 + 180PHE O68640 7.561 -1.266 17.215 0.7651 -0.6836 0.4306 + 181ALA N68641 7.573 -1.116 17.388 0.0962 0.1227 -0.6852 + 181ALA HN68642 7.631 -1.078 17.459 2.0248 0.5359 -2.3980 + 181ALA CA68643 7.475 -1.020 17.342 -0.0104 -0.5083 0.9441 + 181ALA HA68644 7.388 -1.078 17.315 0.6219 -1.1607 0.2662 + 181ALA CB68645 7.440 -0.925 17.460 0.4502 -0.6164 -0.8691 + 181ALA HB168646 7.397 -0.976 17.548 1.2770 -0.1798 -0.2003 + 181ALA HB268647 7.371 -0.839 17.447 1.0281 -0.1875 -1.1178 + 181ALA HB368648 7.527 -0.867 17.496 -1.1617 1.7323 -0.4787 + 181ALA C68649 7.520 -0.934 17.216 -0.0724 0.3326 0.4728 + 181ALA O68650 7.454 -0.842 17.175 -0.3084 0.5212 0.2885 + 182SER N68651 7.643 -0.964 17.170 -0.3362 0.1850 -0.4769 + 182SER HN68652 7.682 -1.052 17.193 -2.6614 -1.9789 -3.8712 + 182SER CA68653 7.716 -0.881 17.076 -1.0820 -0.0602 0.2342 + 182SER HA68654 7.659 -0.819 17.008 0.1891 -0.4521 -1.2646 + 182SER CB68655 7.826 -0.802 17.148 0.6296 -0.4920 0.1235 + 182SER HB168656 7.775 -0.727 17.212 2.5282 0.4329 0.6259 + 182SER HB268657 7.882 -0.738 17.077 1.5808 -1.8999 -0.4488 + 182SER OG68658 7.913 -0.876 17.227 -1.3458 0.3390 -0.1023 + 182SER HG168659 7.860 -0.892 17.306 -1.1622 1.4190 0.2549 + 182SER C68660 7.771 -0.973 16.973 0.0888 -0.5227 0.4202 + 182SER O68661 7.713 -0.979 16.862 -0.8161 -0.0320 -0.2306 + 183VAL N68662 7.879 -1.039 17.002 -0.2053 0.1163 0.0489 + 183VAL HN68663 7.915 -1.014 17.092 -0.4998 1.1720 -0.1101 + 183VAL CA68664 7.959 -1.120 16.915 -0.2348 -0.2386 -0.2358 + 183VAL HA68665 7.986 -1.058 16.831 2.7141 -0.6047 0.3340 + 183VAL CB68666 8.091 -1.158 16.981 0.2025 0.3335 -0.2083 + 183VAL HB68667 8.064 -1.213 17.074 -0.6814 -0.2905 -0.8089 + 183VAL CG168668 8.178 -1.243 16.885 0.2300 0.2113 -0.4555 + 183VAL HG1168669 8.264 -1.293 16.935 1.1438 1.0308 -1.1685 + 183VAL HG1268670 8.218 -1.175 16.807 1.3412 0.1980 0.0764 + 183VAL HG1368671 8.123 -1.320 16.828 0.1645 1.5157 -2.2144 + 183VAL CG268672 8.167 -1.029 17.013 -0.1156 0.5887 0.2464 + 183VAL HG2168673 8.251 -1.061 17.078 -1.3105 -1.5678 0.8344 + 183VAL HG2268674 8.105 -0.958 17.072 -0.1917 1.2016 -0.5563 + 183VAL HG2368675 8.212 -0.982 16.924 0.4157 0.1925 0.3044 + 183VAL C68676 7.882 -1.241 16.850 0.4397 -0.3227 -0.3930 + 183VAL O68677 7.899 -1.268 16.734 0.2021 -0.1526 -0.0095 + 184TRP N68678 7.800 -1.316 16.926 0.3359 -0.5185 -1.1202 + 184TRP HN68679 7.791 -1.299 17.024 -0.5311 -0.7770 -1.1493 + 184TRP CA68680 7.732 -1.431 16.871 0.1645 -0.0794 -0.1148 + 184TRP HA68681 7.780 -1.479 16.787 0.2110 1.3054 -0.9040 + 184TRP CB68682 7.711 -1.533 16.993 0.3927 -0.2278 -0.0893 + 184TRP HB168683 7.653 -1.489 17.077 -2.1307 0.4905 -2.0958 + 184TRP HB268684 7.812 -1.569 17.022 1.0363 -0.1931 -2.1143 + 184TRP CG68685 7.639 -1.655 16.948 0.8159 0.0347 -0.2920 + 184TRP CD168686 7.688 -1.778 16.899 0.0301 -0.5462 -0.4323 + 184TRP HD168687 7.788 -1.800 16.866 -0.4231 -1.4989 -1.2359 + 184TRP NE168688 7.582 -1.857 16.876 0.7641 0.0897 -0.2143 + 184TRP HE168689 7.594 -1.954 16.868 1.5712 0.0589 1.0134 + 184TRP CE268690 7.466 -1.792 16.901 -0.1715 0.0545 0.8156 + 184TRP CD268691 7.493 -1.666 16.954 -0.8377 -0.0221 0.2862 + 184TRP CE368692 7.388 -1.586 16.999 0.3215 -0.1299 -0.4189 + 184TRP HE368693 7.408 -1.497 17.057 -0.7685 -0.1175 -0.0331 + 184TRP CZ368694 7.256 -1.625 16.990 -0.3790 0.9709 0.7721 + 184TRP HZ368695 7.176 -1.566 17.032 -1.1941 -0.7416 1.7613 + 184TRP CZ268696 7.337 -1.843 16.895 -0.0750 -0.8108 -0.5093 + 184TRP HZ268697 7.304 -1.941 16.865 -1.4746 -1.2370 2.0564 + 184TRP CH268698 7.229 -1.755 16.935 -0.0233 0.0500 -0.3845 + 184TRP HH268699 7.127 -1.789 16.937 -0.1047 -0.0909 -3.4173 + 184TRP C68700 7.602 -1.386 16.806 0.1321 0.2253 -0.4993 + 184TRP O68701 7.544 -1.455 16.720 -0.5465 -0.6492 -0.6844 + 185MET N68702 7.563 -1.259 16.836 -0.1483 0.9014 -0.0286 + 185MET HN68703 7.614 -1.209 16.905 0.5082 -2.3769 2.0814 + 185MET CA68704 7.440 -1.201 16.777 0.0039 0.3752 0.3869 + 185MET HA68705 7.364 -1.274 16.751 -0.3730 0.9521 -0.1719 + 185MET CB68706 7.366 -1.105 16.884 -0.3725 -0.1318 -0.1337 + 185MET HB168707 7.284 -1.047 16.834 0.9220 1.5655 -0.3833 + 185MET HB268708 7.439 -1.033 16.927 0.5091 -0.9859 -0.1775 + 185MET CG68709 7.313 -1.182 17.000 0.4034 0.5004 0.6396 + 185MET HG168710 7.302 -1.117 17.090 -3.3199 0.1820 0.5439 + 185MET HG268711 7.384 -1.258 17.040 0.1543 0.2617 0.6316 + 185MET SD68712 7.160 -1.280 16.976 0.3294 0.3057 0.1456 + 185MET CE68713 7.065 -1.120 16.971 0.4997 0.4026 -0.9414 + 185MET HE168714 7.092 -1.060 17.061 -1.2002 0.4825 -0.4426 + 185MET HE268715 6.956 -1.139 16.964 0.4840 0.4113 -0.7250 + 185MET HE368716 7.085 -1.062 16.878 -0.9510 0.9633 -0.9269 + 185MET C68717 7.466 -1.124 16.647 0.6374 -0.0899 -0.1908 + 185MET O68718 7.374 -1.059 16.594 -0.7094 -0.6392 0.2733 + 186ALA N68719 7.591 -1.124 16.598 0.0413 0.4011 -0.7128 + 186ALA HN68720 7.662 -1.181 16.639 -1.0020 1.0703 2.2676 + 186ALA CA68721 7.639 -1.027 16.498 -0.9100 -0.1268 -0.3025 + 186ALA HA68722 7.576 -0.940 16.493 0.5905 1.0694 0.7778 + 186ALA CB68723 7.778 -0.984 16.552 0.5040 -0.1604 -0.8595 + 186ALA HB168724 7.842 -1.075 16.560 -1.0066 -1.3222 -1.5520 + 186ALA HB268725 7.751 -0.933 16.647 -1.8416 -0.7238 -1.1689 + 186ALA HB368726 7.833 -0.920 16.479 3.2243 -0.4697 0.7549 + 186ALA C68727 7.654 -1.089 16.356 0.7019 -0.3420 -0.0083 + 186ALA O68728 7.728 -1.180 16.328 -0.4222 0.3585 -0.2122 + 187PHE N68729 7.581 -1.034 16.255 -0.1148 -0.6460 -0.5440 + 187PHE HN68730 7.508 -0.975 16.287 0.2350 -0.6270 0.2481 + 187PHE CA68731 7.591 -1.077 16.116 0.0109 -0.2174 -1.0828 + 187PHE HA68732 7.685 -1.126 16.094 -1.0526 -2.4463 -0.9201 + 187PHE CB68733 7.490 -1.186 16.074 -0.2829 1.1479 0.3184 + 187PHE HB168734 7.524 -1.227 15.977 -1.6840 1.8301 -0.4802 + 187PHE HB268735 7.389 -1.145 16.056 -0.8824 -0.6636 -0.6772 + 187PHE CG68736 7.481 -1.296 16.172 0.5272 0.4367 -0.2839 + 187PHE CD168737 7.535 -1.419 16.144 0.4412 0.2571 0.0520 + 187PHE HD168738 7.592 -1.433 16.054 2.5509 1.6335 1.0966 + 187PHE CE168739 7.519 -1.520 16.240 -0.4803 -0.0348 0.1935 + 187PHE HE168740 7.558 -1.620 16.229 -1.1508 -0.1899 -0.8527 + 187PHE CZ68741 7.450 -1.502 16.359 0.5108 -0.1256 -0.0126 + 187PHE HZ68742 7.438 -1.576 16.437 -1.3419 0.0535 -0.0794 + 187PHE CD268743 7.404 -1.273 16.291 -0.1770 -0.3532 0.7537 + 187PHE HD268744 7.352 -1.181 16.309 0.8862 0.3991 0.1052 + 187PHE CE268745 7.389 -1.377 16.391 -0.2058 -0.5053 0.2813 + 187PHE HE268746 7.336 -1.352 16.481 -0.2047 1.2090 -0.1555 + 187PHE C68747 7.579 -0.957 16.020 -0.6574 -0.2344 -1.0661 + 187PHE O68748 7.482 -0.880 16.037 -0.2429 -0.3686 -0.0777 + 188ASP N68749 7.666 -0.943 15.920 -0.1602 -0.1473 -0.0061 + 188ASP HN68750 7.752 -0.993 15.925 0.2588 0.5834 3.9664 + 188ASP CA68751 7.650 -0.831 15.829 -0.3341 0.4570 0.3374 + 188ASP HA68752 7.585 -0.757 15.872 -1.4215 -2.3899 4.0209 + 188ASP CB68753 7.794 -0.784 15.794 -0.2230 -0.3445 -0.2245 + 188ASP HB168754 7.794 -0.719 15.704 -1.5100 -0.2337 -0.1603 + 188ASP HB268755 7.866 -0.869 15.788 0.2403 0.1395 -2.3596 + 188ASP CG68756 7.836 -0.685 15.899 -0.5761 -0.1104 0.1161 + 188ASP OD168757 7.758 -0.649 15.991 0.0547 0.1322 -0.5018 + 188ASP OD268758 7.950 -0.627 15.889 -0.3813 -0.3941 0.3031 + 188ASP C68759 7.603 -0.866 15.688 -0.1952 -0.1066 -0.1629 + 188ASP O68760 7.643 -0.968 15.630 0.5841 0.5330 0.0508 + 189HSD N68761 7.520 -0.773 15.628 0.1774 -0.1666 -0.1047 + 189HSD HN68762 7.499 -0.696 15.687 -0.0745 -0.5368 0.2982 + 189HSD CA68763 7.459 -0.793 15.498 -0.1266 -0.0905 0.2823 + 189HSD HA68764 7.522 -0.843 15.427 -0.4735 -0.2883 0.1137 + 189HSD CB68765 7.326 -0.874 15.507 -0.5513 -0.7245 0.5824 + 189HSD HB168766 7.352 -0.975 15.546 -1.2025 -1.2676 -0.3622 + 189HSD HB268767 7.296 -0.888 15.401 0.9989 0.1952 -0.0134 + 189HSD ND168768 7.105 -0.752 15.556 0.2983 0.0482 0.0562 + 189HSD HD168769 7.075 -0.724 15.464 -1.3887 -1.6198 0.0456 + 189HSD CG68770 7.222 -0.812 15.597 0.3451 -0.1562 0.0451 + 189HSD CE168771 7.036 -0.714 15.669 -0.5228 -0.4641 0.5133 + 189HSD HE168772 6.948 -0.650 15.669 -0.6064 -0.5127 -1.3327 + 189HSD NE268773 7.099 -0.753 15.781 0.4277 -1.1495 -0.3081 + 189HSD CD268774 7.217 -0.818 15.732 -0.0977 0.3326 -0.2039 + 189HSD HD268775 7.289 -0.854 15.804 0.4644 0.5812 -0.6309 + 189HSD C68776 7.417 -0.670 15.427 0.0245 0.1805 0.1369 + 189HSD O68777 7.413 -0.678 15.307 -0.0593 -0.1807 0.3876 + 190ARG N68778 7.397 -0.555 15.493 0.2522 -0.4478 -0.0480 + 190ARG HN68779 7.410 -0.552 15.592 0.4633 -0.1124 -0.0875 + 190ARG CA68780 7.376 -0.426 15.429 -0.4000 1.1169 -0.2869 + 190ARG HA68781 7.329 -0.428 15.332 0.9109 0.4398 -0.9398 + 190ARG CB68782 7.306 -0.333 15.525 -0.1583 -0.3666 -0.2263 + 190ARG HB168783 7.360 -0.327 15.622 -0.7911 -1.7272 0.2299 + 190ARG HB268784 7.210 -0.383 15.548 -0.6382 0.3829 -0.5520 + 190ARG CG68785 7.263 -0.193 15.470 -0.2729 0.2466 -0.7952 + 190ARG HG168786 7.203 -0.219 15.380 1.0323 -2.2778 -1.0359 + 190ARG HG268787 7.350 -0.141 15.425 -0.3716 0.4527 -0.7517 + 190ARG CD68788 7.170 -0.117 15.564 0.5737 -0.0006 -0.7398 + 190ARG HD168789 7.090 -0.192 15.585 2.4859 -2.4045 -1.6130 + 190ARG HD268790 7.122 -0.020 15.539 -0.3959 -0.0844 0.6419 + 190ARG NE68791 7.237 -0.112 15.691 -0.7067 -0.4031 -0.2101 + 190ARG HE68792 7.222 -0.176 15.766 -0.4454 -0.7968 -0.4940 + 190ARG CZ68793 7.310 -0.010 15.734 -0.0318 -0.4024 -0.1246 + 190ARG NH168794 7.369 -0.033 15.851 -0.1475 -0.2090 -0.6570 + 190ARG HH1168795 7.356 -0.115 15.906 -0.3875 1.3906 1.8095 + 190ARG HH1268796 7.437 0.038 15.870 -1.6499 1.0976 0.0493 + 190ARG NH268797 7.336 0.103 15.668 -0.0803 0.5924 0.1913 + 190ARG HH2168798 7.319 0.093 15.570 2.9356 -2.5998 -0.2086 + 190ARG HH2268799 7.402 0.169 15.704 0.9498 -2.1511 3.9525 + 190ARG C68800 7.516 -0.368 15.381 0.4308 0.0818 -0.1729 + 190ARG O68801 7.623 -0.396 15.435 0.8961 0.4372 0.5224 + 191GLN N68802 7.514 -0.286 15.276 -0.7749 -0.4162 -0.5877 + 191GLN HN68803 7.432 -0.257 15.229 -0.4754 -0.5754 -1.2184 + 191GLN CA68804 7.642 -0.235 15.221 0.3155 -0.0655 -0.1122 + 191GLN HA68805 7.721 -0.302 15.251 3.4525 2.9269 -1.0389 + 191GLN CB68806 7.641 -0.237 15.071 -0.0063 0.8398 0.0525 + 191GLN HB168807 7.724 -0.185 15.020 -1.6480 0.5459 -3.1759 + 191GLN HB268808 7.551 -0.191 15.026 0.4715 1.2957 -0.4479 + 191GLN CG68809 7.633 -0.383 15.006 0.2727 -0.5703 -0.3926 + 191GLN HG168810 7.636 -0.366 14.896 0.0063 1.2056 -0.1462 + 191GLN HG268811 7.536 -0.435 15.019 0.1209 0.3195 2.9332 + 191GLN CD68812 7.743 -0.483 15.043 0.0208 -0.4420 -0.2639 + 191GLN OE168813 7.729 -0.564 15.133 -0.3556 0.0951 -0.5511 + 191GLN NE268814 7.860 -0.461 14.978 -0.0675 0.0479 0.0262 + 191GLN HE2168815 7.861 -0.394 14.904 -0.7143 1.3648 1.1632 + 191GLN HE2268816 7.937 -0.519 15.005 -0.4501 -0.3085 0.3725 + 191GLN C68817 7.668 -0.086 15.257 -0.3280 1.3456 -0.1996 + 191GLN O68818 7.576 -0.010 15.265 -0.1394 0.5364 -0.2006 + 192ALA N68819 7.791 -0.052 15.292 -0.3132 -0.0331 -0.1250 + 192ALA HN68820 7.866 -0.117 15.279 0.6539 0.9303 0.4959 + 192ALA CA68821 7.827 0.085 15.331 0.1486 0.4895 0.3037 + 192ALA HA68822 7.934 0.082 15.325 0.1782 -2.3735 0.9504 + 192ALA CB68823 7.771 0.199 15.233 0.1178 -0.1295 0.3394 + 192ALA HB168824 7.669 0.238 15.254 0.4768 0.7373 0.5513 + 192ALA HB268825 7.786 0.165 15.129 1.6633 -0.5866 0.6954 + 192ALA HB368826 7.842 0.285 15.234 -0.3064 0.2492 -0.8765 + 192ALA C68827 7.789 0.124 15.477 0.3288 0.5326 -0.2640 + 192ALA O68828 7.700 0.206 15.503 0.4046 0.2070 0.3388 + 193GLN N68829 7.846 0.052 15.578 -0.0207 0.3136 -0.2834 + 193GLN HN68830 7.918 -0.017 15.567 0.1394 0.2682 0.9313 + 193GLN CA68831 7.787 0.040 15.716 -0.3268 -0.3984 0.4021 + 193GLN HA68832 7.694 0.095 15.716 0.2639 0.7794 -2.1525 + 193GLN CB68833 7.782 -0.107 15.755 0.4006 -0.4375 -0.0695 + 193GLN HB168834 7.742 -0.111 15.859 1.2045 0.2662 0.2837 + 193GLN HB268835 7.881 -0.157 15.759 0.1446 -1.0395 -1.1565 + 193GLN CG68836 7.688 -0.177 15.671 -0.6196 0.5376 -0.0884 + 193GLN HG168837 7.726 -0.203 15.570 1.0643 3.3758 -0.2701 + 193GLN HG268838 7.594 -0.128 15.639 -1.3020 -2.1496 -2.5909 + 193GLN CD68839 7.628 -0.308 15.734 -0.0156 -0.2664 -0.2634 + 193GLN OE168840 7.518 -0.306 15.790 0.2076 -0.6048 -0.1118 + 193GLN NE268841 7.699 -0.423 15.742 -0.1277 0.4199 -0.7253 + 193GLN HE2168842 7.790 -0.421 15.701 1.3846 1.0105 2.3439 + 193GLN HE2268843 7.660 -0.511 15.768 -1.9741 1.3366 -0.2458 + 193GLN C68844 7.874 0.115 15.819 0.2496 0.5955 -0.0843 + 193GLN O68845 7.843 0.108 15.934 -0.0126 -0.4015 -0.2987 + 194GLY N68846 7.975 0.181 15.774 -0.4539 -0.4772 -0.4530 + 194GLY HN68847 7.989 0.192 15.676 0.8296 -4.3928 -0.8909 + 194GLY CA68848 8.061 0.265 15.855 -0.2530 0.0956 0.2388 + 194GLY HA168849 8.007 0.354 15.885 -0.7765 0.8260 -2.6067 + 194GLY HA268850 8.130 0.301 15.780 -1.6614 2.3237 -0.0712 + 194GLY C68851 8.123 0.200 15.975 0.4773 -0.3619 -0.2670 + 194GLY O68852 8.150 0.079 15.976 -0.3178 -0.0261 -0.1605 + 195ILE N68853 8.131 0.279 16.084 0.6020 0.0391 0.5966 + 195ILE HN68854 8.101 0.374 16.081 -4.7731 -1.3696 -2.1103 + 195ILE CA68855 8.186 0.234 16.211 -0.0793 -0.3586 0.1555 + 195ILE HA68856 8.248 0.150 16.184 0.7111 0.4290 -0.5535 + 195ILE CB68857 8.268 0.342 16.288 0.2084 0.4144 -0.1564 + 195ILE HB68858 8.196 0.416 16.330 -1.6267 -0.7380 -1.1623 + 195ILE CG268859 8.349 0.278 16.399 0.5204 -0.2315 -0.2894 + 195ILE HG2168860 8.428 0.212 16.357 1.6740 1.1312 -0.3549 + 195ILE HG2268861 8.284 0.216 16.464 -1.1759 1.3393 -0.3976 + 195ILE HG2368862 8.403 0.352 16.463 0.0752 -1.2816 1.3687 + 195ILE CG168863 8.358 0.424 16.192 0.6056 -0.1333 0.1064 + 195ILE HG1168864 8.408 0.492 16.265 -1.4793 0.7944 0.7593 + 195ILE HG1268865 8.300 0.490 16.124 -0.5727 -0.9063 0.3330 + 195ILE CD68866 8.453 0.340 16.109 -0.6548 0.2992 0.5951 + 195ILE HD168867 8.427 0.232 16.117 -0.1854 -0.0380 -1.6824 + 195ILE HD268868 8.560 0.349 16.137 0.6286 -2.3253 -2.8113 + 195ILE HD368869 8.448 0.370 16.003 0.6949 0.9700 0.6953 + 195ILE C68870 8.065 0.192 16.298 -0.1356 -0.0375 -0.5448 + 195ILE O68871 7.974 0.262 16.341 -0.3928 -0.8254 0.0007 + 196GLY N68872 8.060 0.061 16.338 0.0868 0.3459 0.0314 + 196GLY HN68873 8.137 0.001 16.323 -0.0726 0.2251 -0.3172 + 196GLY CA68874 7.954 0.005 16.421 0.2792 -0.0705 0.4925 + 196GLY HA168875 7.935 0.062 16.511 1.6958 -0.1561 0.8763 + 196GLY HA268876 7.986 -0.095 16.446 1.9801 0.2780 -0.1291 + 196GLY C68877 7.821 -0.011 16.358 0.5263 0.5478 0.9742 + 196GLY O68878 7.802 0.028 16.244 -0.2180 -0.2819 0.5187 + 197ARG N68879 7.736 -0.086 16.429 -0.2896 0.6382 0.6699 + 197ARG HN68880 7.766 -0.127 16.515 -0.3469 0.3456 0.5485 + 197ARG CA68881 7.609 -0.121 16.382 0.1378 -0.0175 0.2354 + 197ARG HA68882 7.583 -0.055 16.301 1.1814 0.3589 0.1915 + 197ARG CB68883 7.594 -0.275 16.347 -0.6317 -0.2864 -0.0174 + 197ARG HB168884 7.497 -0.310 16.305 -1.3316 1.2886 0.1877 + 197ARG HB268885 7.590 -0.325 16.446 -0.4307 5.0313 3.0915 + 197ARG CG68886 7.711 -0.330 16.258 0.0647 0.2044 -0.0805 + 197ARG HG168887 7.704 -0.441 16.265 -0.2340 0.1384 -1.2427 + 197ARG HG268888 7.814 -0.307 16.293 0.8242 -0.7690 -1.5605 + 197ARG CD68889 7.698 -0.292 16.118 0.5404 1.0284 0.5074 + 197ARG HD168890 7.707 -0.182 16.107 -2.8363 1.4360 0.7454 + 197ARG HD268891 7.602 -0.322 16.071 0.8145 0.7055 0.1504 + 197ARG NE68892 7.814 -0.351 16.044 -0.1948 -0.1441 0.4069 + 197ARG HE68893 7.802 -0.444 16.009 -0.5582 0.2250 -0.4906 + 197ARG CZ68894 7.932 -0.295 16.018 0.5294 0.0039 -0.2231 + 197ARG NH168895 8.027 -0.369 15.967 -0.0568 0.1661 0.0584 + 197ARG HH1168896 7.997 -0.457 15.930 -1.1262 0.3179 0.5275 + 197ARG HH1268897 8.116 -0.324 15.973 -0.2061 0.2598 2.5254 + 197ARG NH268898 7.966 -0.177 16.045 0.2269 -0.1059 -0.3954 + 197ARG HH2168899 8.061 -0.148 16.028 0.8429 -1.0486 1.2568 + 197ARG HH2268900 7.899 -0.119 16.090 -0.3800 -2.2315 1.6388 + 197ARG C68901 7.498 -0.108 16.491 0.7168 -0.2492 0.1796 + 197ARG O68902 7.535 -0.121 16.604 0.6614 0.2263 -0.0435 + 198VAL N68903 7.369 -0.068 16.464 -0.0280 -0.0512 0.0894 + 198VAL HN68904 7.339 -0.041 16.372 -2.8138 -0.9204 0.6594 + 198VAL CA68905 7.266 -0.062 16.567 -1.0705 -0.5361 0.2505 + 198VAL HA68906 7.323 -0.031 16.653 -0.0487 2.3106 -1.3223 + 198VAL CB68907 7.164 0.045 16.535 0.1806 0.2834 -0.4913 + 198VAL HB68908 7.115 0.016 16.440 -2.2322 -1.8848 1.2456 + 198VAL CG168909 7.067 0.065 16.658 0.0143 0.6490 -0.1867 + 198VAL HG1168910 6.996 0.150 16.647 0.5101 1.2193 0.8906 + 198VAL HG1268911 7.125 0.074 16.752 1.8602 -1.6794 -1.0080 + 198VAL HG1368912 7.008 -0.027 16.675 1.2019 0.0391 0.7519 + 198VAL CG268913 7.239 0.173 16.504 0.0823 0.3649 -0.3293 + 198VAL HG2168914 7.164 0.253 16.491 1.7625 1.5634 -3.7537 + 198VAL HG2268915 7.303 0.162 16.414 -1.4161 1.3597 -1.5558 + 198VAL HG2368916 7.293 0.194 16.599 -0.1933 2.8512 -0.6623 + 198VAL C68917 7.213 -0.206 16.587 -0.6244 -0.0700 -0.4596 + 198VAL O68918 7.132 -0.262 16.509 -0.5724 -0.1991 -0.5787 + 199ARG N68919 7.242 -0.264 16.707 0.1967 -0.6524 0.4644 + 199ARG HN68920 7.313 -0.220 16.761 -0.5465 1.4025 -0.1231 + 199ARG CA68921 7.178 -0.382 16.756 -0.1442 -0.5778 -0.5740 + 199ARG HA68922 7.166 -0.443 16.667 -0.8850 0.0182 -0.9005 + 199ARG CB68923 7.272 -0.440 16.864 0.0093 0.5560 -0.1797 + 199ARG HB168924 7.214 -0.521 16.911 -0.1049 1.4097 1.2223 + 199ARG HB268925 7.282 -0.368 16.949 -0.2470 -0.4555 0.7219 + 199ARG CG68926 7.404 -0.493 16.815 -0.1968 -0.4904 0.1430 + 199ARG HG168927 7.462 -0.535 16.900 -0.1306 1.1068 0.9132 + 199ARG HG268928 7.457 -0.400 16.786 -1.4461 -0.0853 -0.9650 + 199ARG CD68929 7.396 -0.603 16.704 0.8592 -0.8457 -0.4877 + 199ARG HD168930 7.324 -0.565 16.628 0.6665 2.5163 1.1738 + 199ARG HD268931 7.351 -0.698 16.740 -0.6505 0.3729 1.0003 + 199ARG NE68932 7.532 -0.615 16.640 -0.1054 0.1585 -0.2092 + 199ARG HE68933 7.607 -0.623 16.705 -0.4117 0.5505 0.1949 + 199ARG CZ68934 7.560 -0.627 16.515 0.5705 -0.0421 0.0625 + 199ARG NH168935 7.685 -0.640 16.479 -0.1931 1.2410 0.1210 + 199ARG HH1168936 7.714 -0.662 16.385 0.8484 0.5725 0.5730 + 199ARG HH1268937 7.752 -0.631 16.553 0.5647 0.6259 -0.4608 + 199ARG NH268938 7.467 -0.630 16.423 -0.2514 0.2530 -0.5483 + 199ARG HH2168939 7.377 -0.591 16.442 0.1555 1.8459 -1.6318 + 199ARG HH2268940 7.505 -0.653 16.334 0.7018 -0.0408 -0.0832 + 199ARG C68941 7.039 -0.352 16.810 -1.0594 -0.4118 -0.4558 + 199ARG O68942 7.003 -0.239 16.842 -0.0131 -0.2189 -0.2526 + 200VAL N68943 6.961 -0.458 16.823 0.3466 0.7908 0.3687 + 200VAL HN68944 6.991 -0.551 16.806 2.4671 0.9007 2.9210 + 200VAL CA68945 6.819 -0.444 16.862 -0.2967 0.1596 0.3639 + 200VAL HA68946 6.770 -0.380 16.790 -4.4089 -1.8344 1.0461 + 200VAL CB68947 6.730 -0.572 16.830 -0.4910 0.1394 -0.9743 + 200VAL HB68948 6.774 -0.658 16.884 -1.6009 -0.5793 -1.1658 + 200VAL CG168949 6.594 -0.555 16.891 -0.6645 -0.6494 -0.8798 + 200VAL HG1168950 6.594 -0.542 17.001 1.3641 -1.0528 -0.7866 + 200VAL HG1268951 6.529 -0.644 16.876 -1.1113 -0.2156 -1.5487 + 200VAL HG1368952 6.528 -0.477 16.848 -0.2664 0.7867 0.9650 + 200VAL CG268953 6.722 -0.593 16.674 -0.5537 -0.7558 -0.2907 + 200VAL HG2168954 6.626 -0.638 16.641 -0.6082 -0.7450 -0.1460 + 200VAL HG2268955 6.813 -0.644 16.635 1.9071 2.0640 1.3520 + 200VAL HG2368956 6.739 -0.492 16.631 1.8939 -1.8332 -2.1050 + 200VAL C68957 6.792 -0.391 17.003 0.0409 -0.6700 0.1186 + 200VAL O68958 6.819 -0.448 17.113 0.5410 0.4465 -0.4213 + 201LEU N68959 6.724 -0.278 17.010 0.1857 -0.0526 -0.3752 + 201LEU HN68960 6.681 -0.231 16.934 -0.3333 -2.7434 -1.8761 + 201LEU CA68961 6.725 -0.188 17.123 0.1865 -0.5460 0.4883 + 201LEU HA68962 6.823 -0.185 17.168 0.2092 -0.7079 0.4487 + 201LEU CB68963 6.677 -0.046 17.077 0.3091 -0.1247 -0.5767 + 201LEU HB168964 6.569 -0.040 17.053 0.4482 1.8345 -0.8456 + 201LEU HB268965 6.735 -0.018 16.986 -1.4089 2.0902 -1.0621 + 201LEU CG68966 6.705 0.063 17.173 0.3278 0.1198 -0.0729 + 201LEU HG68967 6.630 0.055 17.254 0.7583 0.0589 0.3224 + 201LEU CD168968 6.851 0.045 17.232 0.0836 0.2525 -0.1495 + 201LEU HD1168969 6.871 0.137 17.291 0.0260 0.2148 -0.0704 + 201LEU HD1268970 6.928 0.046 17.152 0.2668 -0.1379 0.0126 + 201LEU HD1368971 6.860 -0.050 17.290 0.2773 0.7373 0.6341 + 201LEU CD268972 6.686 0.192 17.094 -0.1108 0.0727 -0.0489 + 201LEU HD2168973 6.678 0.281 17.160 -1.2691 -0.0624 0.0152 + 201LEU HD2268974 6.593 0.175 17.035 -0.0161 -0.9116 0.0642 + 201LEU HD2368975 6.768 0.200 17.019 0.7840 -0.6191 0.8336 + 201LEU C68976 6.639 -0.236 17.237 -0.9795 -0.2282 -0.3096 + 201LEU O68977 6.672 -0.225 17.356 0.4039 0.1918 -0.2544 + 202ILE N68978 6.523 -0.296 17.207 -0.5447 -0.2983 0.0872 + 202ILE HN68979 6.491 -0.290 17.113 -0.8935 -1.1587 0.1448 + 202ILE CA68980 6.438 -0.356 17.315 -0.5491 0.8570 -0.1958 + 202ILE HA68981 6.422 -0.277 17.387 0.4202 2.2025 -1.3836 + 202ILE CB68982 6.302 -0.391 17.253 0.2671 -0.0967 0.1085 + 202ILE HB68983 6.265 -0.306 17.192 0.2080 -0.3267 -0.1819 + 202ILE CG268984 6.315 -0.507 17.147 0.2471 0.8094 0.6664 + 202ILE HG2168985 6.210 -0.521 17.112 0.4147 -0.1944 0.5557 + 202ILE HG2268986 6.352 -0.605 17.183 0.1947 1.0768 1.4884 + 202ILE HG2368987 6.379 -0.473 17.064 0.4516 -0.4303 0.3022 + 202ILE CG168988 6.204 -0.431 17.363 -0.3428 0.3802 0.6321 + 202ILE HG1168989 6.196 -0.342 17.429 -1.1078 -0.7914 2.1718 + 202ILE HG1268990 6.248 -0.504 17.434 1.4329 2.1604 1.4469 + 202ILE CD68991 6.068 -0.483 17.309 0.0517 1.0319 0.2622 + 202ILE HD168992 6.092 -0.578 17.257 2.9575 1.4598 0.6540 + 202ILE HD268993 6.029 -0.407 17.238 1.7752 1.1376 -0.6295 + 202ILE HD368994 5.990 -0.497 17.388 -0.0028 1.1030 0.2215 + 202ILE C68995 6.521 -0.474 17.372 0.8511 -0.5022 -0.1351 + 202ILE O68996 6.513 -0.492 17.495 -0.3439 -0.2304 0.2186 + 203ILE N68997 6.599 -0.557 17.293 0.2384 -0.1312 -0.0519 + 203ILE HN68998 6.607 -0.544 17.195 2.2525 0.3420 0.1299 + 203ILE CA68999 6.679 -0.667 17.348 0.3783 -0.1464 0.5131 + 203ILE HA69000 6.624 -0.731 17.415 0.0731 -0.5016 -0.0683 + 203ILE CB69001 6.722 -0.764 17.237 -0.1459 0.4844 -0.3053 + 203ILE HB69002 6.749 -0.699 17.151 1.7137 0.6539 0.3598 + 203ILE CG269003 6.837 -0.856 17.282 -0.0050 -0.8879 0.3097 + 203ILE HG2169004 6.935 -0.808 17.264 -1.0760 2.6127 2.7109 + 203ILE HG2269005 6.843 -0.942 17.212 1.2889 -0.1411 -0.5328 + 203ILE HG2369006 6.830 -0.897 17.384 0.8836 0.8416 1.1074 + 203ILE CG169007 6.594 -0.847 17.188 -0.0418 -0.0735 -0.2131 + 203ILE HG1169008 6.505 -0.780 17.191 -0.4341 -0.6226 1.1521 + 203ILE HG1269009 6.567 -0.934 17.251 0.0914 -0.5105 -0.7578 + 203ILE CD69010 6.604 -0.900 17.049 -0.3489 -0.0547 -0.4242 + 203ILE HD169011 6.653 -1.000 17.039 0.5210 0.4731 -1.9047 + 203ILE HD269012 6.668 -0.830 16.990 1.6871 0.1589 1.8906 + 203ILE HD369013 6.504 -0.906 17.002 0.5781 -2.7817 -2.3144 + 203ILE C69014 6.799 -0.622 17.429 -0.4158 -0.0984 -0.4082 + 203ILE O69015 6.838 -0.689 17.519 0.4103 0.8382 -0.1400 + 204VAL N69016 6.857 -0.505 17.402 -0.4899 0.2950 0.7359 + 204VAL HN69017 6.818 -0.448 17.330 -2.2962 -0.7975 0.7968 + 204VAL CA69018 6.957 -0.443 17.490 -0.0363 0.6464 -0.3886 + 204VAL HA69019 7.029 -0.523 17.485 -2.5182 -1.8643 1.3251 + 204VAL CB69020 7.029 -0.310 17.450 -0.0558 -0.1494 -0.4605 + 204VAL HB69021 6.954 -0.230 17.429 -2.4045 -2.1772 -0.2974 + 204VAL CG169022 7.128 -0.249 17.556 0.3920 0.4960 0.4706 + 204VAL HG1169023 7.215 -0.314 17.577 0.2220 -0.2085 -0.8819 + 204VAL HG1269024 7.068 -0.225 17.646 -2.0845 -1.7823 -0.4418 + 204VAL HG1369025 7.184 -0.163 17.512 -2.7299 1.6458 -1.6168 + 204VAL CG269026 7.104 -0.338 17.315 0.1387 -0.1198 0.2150 + 204VAL HG2169027 7.182 -0.415 17.335 -0.4578 -1.2627 -1.5681 + 204VAL HG2269028 7.144 -0.237 17.293 0.7063 -0.5618 -0.8626 + 204VAL HG2369029 7.037 -0.385 17.239 1.3815 -0.6113 -0.6210 + 204VAL C69030 6.904 -0.426 17.634 0.0817 -0.3789 -0.5664 + 204VAL O69031 6.976 -0.438 17.737 -0.1947 0.7173 0.7892 + 205GLY N69032 6.770 -0.397 17.639 0.3033 -0.1031 0.2165 + 205GLY HN69033 6.721 -0.376 17.555 -1.0571 1.8086 1.4261 + 205GLY CA69034 6.691 -0.387 17.755 0.0000 -0.0360 -0.5750 + 205GLY HA169035 6.593 -0.355 17.723 -0.7059 -1.7271 -0.2393 + 205GLY HA269036 6.749 -0.319 17.815 1.5232 -1.2926 -0.5496 + 205GLY C69037 6.680 -0.521 17.830 0.0283 -1.0497 -0.6269 + 205GLY O69038 6.700 -0.525 17.952 -0.4199 -0.0521 0.1336 + 206ILE N69039 6.652 -0.621 17.756 -0.0148 0.0454 -0.1350 + 206ILE HN69040 6.626 -0.608 17.660 -0.2318 1.8959 0.1453 + 206ILE CA69041 6.658 -0.759 17.796 0.4792 0.0429 -0.0711 + 206ILE HA69042 6.590 -0.775 17.878 -0.1990 -1.6288 -0.9218 + 206ILE CB69043 6.594 -0.847 17.682 0.0666 -0.0904 -0.8794 + 206ILE HB69044 6.655 -0.834 17.590 -0.6977 1.3901 -1.2050 + 206ILE CG269045 6.604 -1.000 17.730 0.2419 0.1921 0.9719 + 206ILE HG2169046 6.555 -1.059 17.650 1.4262 1.3924 -0.7047 + 206ILE HG2269047 6.555 -1.016 17.829 -1.3561 1.9264 0.5044 + 206ILE HG2369048 6.713 -1.022 17.726 0.1181 -0.9457 2.7008 + 206ILE CG169049 6.445 -0.807 17.641 0.0974 0.6245 0.5365 + 206ILE HG1169050 6.397 -0.887 17.581 -1.5895 0.3756 2.1285 + 206ILE HG1269051 6.454 -0.720 17.573 -0.4592 0.4888 0.2866 + 206ILE CD69052 6.348 -0.786 17.756 -0.0019 0.4183 -0.7248 + 206ILE HD169053 6.384 -0.698 17.813 -2.4538 -0.5490 2.6274 + 206ILE HD269054 6.326 -0.871 17.824 -2.0300 -0.8656 -2.8077 + 206ILE HD369055 6.247 -0.759 17.717 -0.6998 -0.4525 0.4231 + 206ILE C69056 6.789 -0.815 17.850 -0.1453 1.0039 0.6142 + 206ILE O69057 6.791 -0.877 17.954 -0.0781 -0.2194 0.0063 + 207VAL N69058 6.904 -0.785 17.779 -0.6183 -0.1500 -0.1036 + 207VAL HN69059 6.888 -0.738 17.693 2.3370 0.6329 -0.3452 + 207VAL CA69060 7.040 -0.823 17.823 1.0831 0.3524 -0.0895 + 207VAL HA69061 7.041 -0.927 17.851 5.1804 0.8699 2.5612 + 207VAL CB69062 7.138 -0.785 17.721 -0.2747 0.3812 -0.6439 + 207VAL HB69063 7.127 -0.681 17.683 1.1940 2.0655 3.0658 + 207VAL CG169064 7.288 -0.796 17.765 0.1745 0.2560 0.2892 + 207VAL HG1169065 7.357 -0.771 17.681 0.9443 0.0773 0.8618 + 207VAL HG1269066 7.309 -0.893 17.815 -0.3681 -0.7644 -1.3773 + 207VAL HG1369067 7.313 -0.715 17.837 0.9587 0.2618 0.0196 + 207VAL CG269068 7.109 -0.879 17.601 0.5521 0.5147 0.0888 + 207VAL HG2169069 7.128 -0.828 17.505 -0.5995 1.0393 0.1274 + 207VAL HG2269070 7.006 -0.918 17.594 1.1053 -1.2898 1.1571 + 207VAL HG2369071 7.172 -0.970 17.615 -1.4506 -0.7565 1.4727 + 207VAL C69072 7.066 -0.747 17.953 -0.5029 0.1735 -0.0901 + 207VAL O69073 7.117 -0.799 18.052 0.1346 -0.3921 0.2357 + 208LEU N69074 7.047 -0.614 17.957 -0.3941 0.3881 0.4599 + 208LEU HN69075 6.999 -0.559 17.889 0.9165 -0.1937 -0.9901 + 208LEU CA69076 7.082 -0.529 18.069 -0.2483 0.0369 0.2838 + 208LEU HA69077 7.181 -0.553 18.106 0.1545 0.6749 -0.3608 + 208LEU CB69078 7.082 -0.376 18.047 -0.1486 -0.3202 0.3694 + 208LEU HB169079 7.083 -0.337 18.152 -0.4188 0.5363 0.0615 + 208LEU HB269080 6.986 -0.363 17.993 -0.1974 -3.6828 -0.5693 + 208LEU CG69081 7.202 -0.318 17.963 0.2001 -0.1042 0.2195 + 208LEU HG69082 7.205 -0.394 17.882 -2.7104 0.1079 -0.1870 + 208LEU CD169083 7.165 -0.185 17.895 -0.7143 -0.5090 -0.0119 + 208LEU HD1169084 7.056 -0.191 17.876 -1.1563 -1.6715 2.4742 + 208LEU HD1269085 7.234 -0.167 17.810 0.0519 0.2571 0.7485 + 208LEU HD1369086 7.184 -0.091 17.952 1.1083 0.3819 -1.9436 + 208LEU CD269087 7.334 -0.312 18.032 -0.9280 0.3938 0.7604 + 208LEU HD2169088 7.420 -0.294 17.963 -2.0903 0.2831 -0.7695 + 208LEU HD2269089 7.354 -0.415 18.066 1.7644 0.2699 -0.8625 + 208LEU HD2369090 7.333 -0.244 18.120 1.3793 2.4873 -0.7074 + 208LEU C69091 6.999 -0.568 18.192 -0.1710 0.7034 0.6129 + 208LEU O69092 7.049 -0.579 18.305 -0.0832 0.2270 0.7431 + 209GLY N69093 6.873 -0.609 18.172 0.1324 -0.1485 0.5095 + 209GLY HN69094 6.830 -0.589 18.085 1.0797 -2.1344 -0.4837 + 209GLY CA69095 6.785 -0.669 18.265 0.9836 -0.9902 0.6632 + 209GLY HA169096 6.698 -0.708 18.214 -1.2016 2.6609 1.2972 + 209GLY HA269097 6.765 -0.582 18.325 1.8569 -1.8568 2.2723 + 209GLY C69098 6.828 -0.772 18.365 0.0337 -0.2234 0.1430 + 209GLY O69099 6.809 -0.760 18.486 0.2095 -0.2667 -0.4506 + 210LEU N69100 6.898 -0.872 18.300 -0.3926 -0.3940 -0.6251 + 210LEU HN69101 6.914 -0.871 18.202 -2.7095 -0.1163 -1.0675 + 210LEU CA69102 6.954 -0.982 18.379 -0.1212 0.0301 -0.4225 + 210LEU HA69103 6.876 -1.041 18.424 -1.9909 1.0018 -2.1803 + 210LEU CB69104 7.029 -1.078 18.285 -0.9417 -0.7887 -0.5770 + 210LEU HB169105 7.095 -1.024 18.214 -1.0080 0.8302 0.5299 + 210LEU HB269106 6.963 -1.126 18.210 -1.5322 2.0593 -2.0342 + 210LEU CG69107 7.122 -1.183 18.345 -0.2150 0.6288 0.0341 + 210LEU HG69108 7.212 -1.135 18.390 -0.3958 0.1311 0.9403 + 210LEU CD169109 7.053 -1.274 18.442 0.4623 -0.0962 -0.3128 + 210LEU HD1169110 6.962 -1.325 18.404 -0.0269 -0.8190 1.6874 + 210LEU HD1269111 7.028 -1.215 18.533 -0.6730 0.4855 -0.9851 + 210LEU HD1369112 7.121 -1.355 18.476 0.5209 0.9604 2.3123 + 210LEU CD269113 7.172 -1.271 18.228 -0.1515 -0.6328 0.3182 + 210LEU HD2169114 7.242 -1.345 18.272 1.4559 0.5625 -0.1391 + 210LEU HD2269115 7.218 -1.213 18.145 -3.0455 1.0567 -0.2411 + 210LEU HD2369116 7.087 -1.330 18.186 -1.8100 0.8752 1.3846 + 210LEU C69117 7.051 -0.923 18.488 -0.0281 -0.5319 0.2084 + 210LEU O69118 7.027 -0.944 18.610 -0.1904 0.3974 -0.8034 + 211LEU N69119 7.150 -0.837 18.438 -0.3045 -0.2143 0.7187 + 211LEU HN69120 7.152 -0.817 18.341 0.3547 -0.0114 0.7714 + 211LEU CA69121 7.260 -0.793 18.523 0.7854 -0.7089 -0.9027 + 211LEU HA69122 7.297 -0.877 18.581 -0.8689 -0.6002 0.3954 + 211LEU CB69123 7.371 -0.730 18.439 0.8416 0.2671 -0.1325 + 211LEU HB169124 7.463 -0.715 18.499 1.1977 -1.4685 -0.1715 + 211LEU HB269125 7.340 -0.635 18.390 0.3934 -0.6285 -1.6688 + 211LEU CG69126 7.421 -0.831 18.336 0.0726 0.1399 -0.1610 + 211LEU HG69127 7.346 -0.850 18.257 0.9760 0.2070 -1.0628 + 211LEU CD169128 7.535 -0.772 18.248 -0.2458 0.2494 0.0261 + 211LEU HD1169129 7.573 -0.849 18.177 0.0965 -0.6524 1.1615 + 211LEU HD1269130 7.626 -0.750 18.308 -0.7795 -1.3833 1.5094 + 211LEU HD1369131 7.496 -0.680 18.198 -0.7277 -0.2776 -0.5997 + 211LEU CD269132 7.460 -0.963 18.397 0.0618 -0.6070 -0.1425 + 211LEU HD2169133 7.510 -1.030 18.324 0.0359 0.7347 -1.4326 + 211LEU HD2269134 7.362 -1.005 18.426 0.6350 -3.3324 -1.7440 + 211LEU HD2369135 7.523 -0.954 18.488 0.3847 0.9866 -0.5010 + 211LEU C69136 7.218 -0.686 18.627 -0.0233 -0.5022 0.9378 + 211LEU O69137 7.267 -0.676 18.739 -0.8876 0.0076 -0.2941 + 212VAL N69138 7.125 -0.597 18.586 -0.3163 -0.1287 -0.4599 + 212VAL HN69139 7.086 -0.597 18.494 -1.3915 2.1996 -0.0846 + 212VAL CA69140 7.075 -0.498 18.679 -0.1016 -0.0590 0.1917 + 212VAL HA69141 7.162 -0.463 18.732 -1.1812 1.8582 0.7701 + 212VAL CB69142 7.017 -0.376 18.609 0.3707 -0.1858 0.7022 + 212VAL HB69143 6.991 -0.301 18.687 0.0338 1.1369 -0.6132 + 212VAL CG169144 7.128 -0.314 18.522 -0.3863 0.0136 -0.0698 + 212VAL HG1169145 7.161 -0.375 18.436 -0.5983 -0.1800 -0.0118 + 212VAL HG1269146 7.223 -0.288 18.574 0.3917 -2.7132 0.0255 + 212VAL HG1369147 7.104 -0.217 18.473 0.4268 0.6550 0.7418 + 212VAL CG269148 6.881 -0.407 18.527 -0.4653 0.6254 -0.1595 + 212VAL HG2169149 6.901 -0.488 18.453 0.9000 -0.3599 1.2208 + 212VAL HG2269150 6.846 -0.319 18.469 1.6498 0.8348 -1.1952 + 212VAL HG2369151 6.806 -0.438 18.603 0.9877 1.9154 1.9059 + 212VAL C69152 6.979 -0.556 18.779 0.8292 -0.7663 -0.1515 + 212VAL O69153 6.992 -0.529 18.896 0.1947 -0.2236 -0.0273 + 213PHE N69154 6.887 -0.647 18.742 -0.6829 0.4536 0.2855 + 213PHE HN69155 6.881 -0.691 18.653 1.1626 -0.6382 0.6425 + 213PHE CA69156 6.773 -0.691 18.833 -0.4461 0.0657 0.1464 + 213PHE HA69157 6.755 -0.601 18.892 0.9691 1.0846 -0.9029 + 213PHE CB69158 6.647 -0.752 18.763 0.0582 -0.7194 -0.3977 + 213PHE HB169159 6.564 -0.796 18.822 0.7052 -1.4084 0.0205 + 213PHE HB269160 6.691 -0.832 18.699 0.7866 -0.2865 -0.4422 + 213PHE CG69161 6.572 -0.659 18.666 0.2618 -0.0522 0.0358 + 213PHE CD169162 6.535 -0.710 18.538 -0.9488 0.1607 -0.1286 + 213PHE HD169163 6.555 -0.813 18.512 0.3223 0.2326 0.5071 + 213PHE CE169164 6.478 -0.619 18.453 0.3050 0.0815 0.6568 + 213PHE HE169165 6.458 -0.653 18.353 2.7322 1.6021 -0.4498 + 213PHE CZ69166 6.443 -0.488 18.494 0.4139 0.0926 -0.2628 + 213PHE HZ69167 6.397 -0.419 18.425 -3.8684 0.9829 3.0264 + 213PHE CD269168 6.528 -0.537 18.715 -0.2134 0.5666 -0.1878 + 213PHE HD269169 6.552 -0.503 18.814 -1.3958 2.9363 -0.6335 + 213PHE CE269170 6.457 -0.449 18.628 0.0303 -0.2290 0.3859 + 213PHE HE269171 6.446 -0.346 18.660 -0.2390 -0.3773 0.7745 + 213PHE C69172 6.823 -0.790 18.934 0.2920 -0.0300 -0.2939 + 213PHE O69173 6.773 -0.781 19.048 0.8110 -0.6371 0.5766 + 214VAL N69174 6.923 -0.875 18.908 -0.1823 0.1084 0.1352 + 214VAL HN69175 6.945 -0.894 18.813 -0.3831 -2.0076 0.4506 + 214VAL CA69176 6.974 -0.976 19.007 0.1098 -0.5750 -0.3646 + 214VAL HA69177 6.900 -1.050 19.030 -0.8499 0.6517 0.6504 + 214VAL CB69178 7.083 -1.066 18.951 -0.4838 0.4759 0.4855 + 214VAL HB69179 7.039 -1.103 18.856 -0.4963 -1.5303 1.2202 + 214VAL CG169180 7.206 -0.997 18.911 -0.0892 -0.0064 -0.0510 + 214VAL HG1169181 7.277 -0.999 18.997 -1.4535 -0.7662 1.1185 + 214VAL HG1269182 7.197 -0.890 18.881 1.9311 0.2314 0.0890 + 214VAL HG1369183 7.256 -1.054 18.830 -0.3828 -0.2423 -0.0674 + 214VAL CG269184 7.109 -1.187 19.042 -0.3860 0.1458 0.3920 + 214VAL HG2169185 7.164 -1.263 18.982 0.1350 2.0237 -1.6387 + 214VAL HG2269186 7.006 -1.222 19.066 -0.2877 0.5047 1.4036 + 214VAL HG2369187 7.163 -1.156 19.134 0.6901 1.2687 -0.5899 + 214VAL C69188 7.022 -0.913 19.138 -0.0466 0.3139 -0.4862 + 214VAL O69189 6.969 -0.956 19.241 0.1627 0.0926 -0.0531 + 215SER N69190 7.098 -0.802 19.148 0.1824 -0.0937 -0.2378 + 215SER HN69191 7.128 -0.750 19.068 0.2847 -0.2216 -0.2810 + 215SER CA69192 7.158 -0.766 19.276 -0.8025 -0.0672 -0.3046 + 215SER HA69193 7.091 -0.790 19.358 2.4339 -0.3010 2.5043 + 215SER CB69194 7.299 -0.829 19.290 -0.7198 0.0685 -0.0533 + 215SER HB169195 7.283 -0.939 19.291 -0.0028 -0.0417 -0.4271 + 215SER HB269196 7.358 -0.795 19.377 1.9191 -1.0538 -1.2888 + 215SER OG69197 7.390 -0.798 19.186 -0.1183 -0.2911 0.1537 + 215SER HG169198 7.470 -0.841 19.218 0.0488 -0.2623 -0.2159 + 215SER C69199 7.171 -0.613 19.301 0.4657 0.0588 0.7152 + 215SER O69200 7.205 -0.572 19.412 -0.1767 0.4298 -0.4388 + 216THR N69201 7.140 -0.532 19.191 0.3202 -0.2811 -0.3494 + 216THR HN69202 7.107 -0.560 19.101 0.8465 0.4759 -0.7882 + 216THR CA69203 7.153 -0.391 19.203 0.2590 -0.1464 0.0780 + 216THR HA69204 7.246 -0.382 19.258 -0.4062 1.4034 1.0267 + 216THR CB69205 7.171 -0.312 19.076 -0.0062 0.8186 -0.6022 + 216THR HB69206 7.111 -0.362 18.998 -0.2505 1.2256 -0.6784 + 216THR OG169207 7.312 -0.333 19.043 -0.4096 0.4255 0.1427 + 216THR HG169208 7.314 -0.429 19.044 -1.0198 0.3599 -1.5781 + 216THR CG269209 7.144 -0.158 19.077 -0.1161 -0.2350 -1.1434 + 216THR HG2169210 7.180 -0.105 18.985 0.6565 2.0483 0.3812 + 216THR HG2269211 7.204 -0.117 19.161 2.6225 -0.4415 -2.8873 + 216THR HG2369212 7.036 -0.133 19.089 0.3450 1.6150 -0.5179 + 216THR C69213 7.047 -0.326 19.290 0.2618 0.2228 -0.8769 + 216THR O69214 6.927 -0.332 19.271 0.5036 -0.5681 0.1828 + 217THR N69215 7.097 -0.263 19.404 -0.6192 -0.3202 0.2436 + 217THR HN69216 7.193 -0.253 19.428 -0.2262 -0.1551 -1.2586 + 217THR CA69217 7.011 -0.208 19.503 0.3059 -0.7816 0.1778 + 217THR HA69218 6.935 -0.152 19.450 1.6366 0.9714 0.0167 + 217THR CB69219 6.942 -0.301 19.604 -1.3286 -0.2116 -0.3096 + 217THR HB69220 6.876 -0.375 19.553 -3.8504 0.8382 1.2660 + 217THR OG169221 6.849 -0.235 19.694 0.0471 -0.4224 0.4238 + 217THR HG169222 6.814 -0.314 19.735 1.9355 -1.9812 -0.7971 + 217THR CG269223 7.052 -0.373 19.688 0.8758 0.2609 -0.2166 + 217THR HG2169224 7.120 -0.302 19.742 -0.5298 1.5034 -0.0243 + 217THR HG2269225 7.108 -0.436 19.616 0.8153 0.9083 -0.8326 + 217THR HG2369226 7.010 -0.441 19.765 0.6503 0.6687 0.0207 + 217THR C69227 7.093 -0.099 19.579 -0.0271 -0.2377 -0.1066 + 217THR O69228 7.210 -0.087 19.548 0.3850 0.1283 0.3312 + 218VAL N69229 7.044 -0.030 19.680 -0.2509 0.7686 -0.5016 + 218VAL HN69230 6.950 -0.058 19.695 0.5674 -1.4181 1.0757 + 218VAL CA69231 7.116 0.068 19.768 -0.8324 -0.0285 -0.1095 + 218VAL HA69232 7.220 0.051 19.745 -0.8526 -0.1068 -0.1444 + 218VAL CB69233 7.075 0.217 19.740 0.3905 -0.1708 -0.1132 + 218VAL HB69234 6.973 0.236 19.781 1.0185 -0.3987 1.6667 + 218VAL CG169235 7.180 0.315 19.797 -0.4471 -0.4062 -0.3281 + 218VAL HG1169236 7.281 0.296 19.754 -0.1696 0.7433 -0.2280 + 218VAL HG1269237 7.187 0.306 19.907 -2.1375 0.1449 -0.1444 + 218VAL HG1369238 7.152 0.420 19.775 -1.6015 -0.6356 -0.0152 + 218VAL CG269239 7.058 0.244 19.584 -0.2709 0.2332 -0.5699 + 218VAL HG2169240 7.051 0.355 19.580 1.2829 0.4141 0.8058 + 218VAL HG2269241 6.966 0.200 19.540 0.0322 0.4458 -1.4211 + 218VAL HG2369242 7.153 0.213 19.536 -1.2118 0.3215 -2.5679 + 218VAL C69243 7.095 0.030 19.912 -0.2018 0.1519 0.0407 + 218VAL O69244 6.983 0.015 19.965 0.4211 0.0195 -0.2610 + 219THR N69245 7.208 0.008 19.985 -0.1553 0.4911 0.4349 + 219THR HN69246 7.298 0.026 19.945 0.3233 -1.6755 0.4500 + 219THR CA69247 7.219 -0.042 20.124 -0.9118 0.4586 -0.0677 + 219THR HA69248 7.211 0.048 20.183 3.0349 0.6567 0.3998 + 219THR CB69249 7.135 -0.158 20.158 0.0587 0.3266 -0.0761 + 219THR HB69250 7.031 -0.122 20.173 -0.6943 -1.5569 -0.4658 + 219THR OG169251 7.173 -0.213 20.286 -0.0954 -0.1838 -0.1426 + 219THR HG169252 7.116 -0.290 20.287 -0.0270 -0.2347 0.5966 + 219THR CG269253 7.140 -0.275 20.048 -0.0840 -0.7388 0.1023 + 219THR HG2169254 7.055 -0.257 19.978 0.1238 2.5102 0.5304 + 219THR HG2269255 7.132 -0.375 20.095 0.4962 -0.6257 0.4545 + 219THR HG2369256 7.236 -0.292 19.996 0.3425 -1.0805 0.9718 + 219THR C69257 7.367 -0.070 20.124 -0.3726 -0.5272 0.4590 + 219THR O69258 7.429 -0.077 20.014 0.5743 -0.1661 0.4315 + 220ALA N69259 7.430 -0.083 20.238 -0.4304 -0.1084 0.4666 + 220ALA HN69260 7.377 -0.075 20.323 0.5166 1.5111 0.9498 + 220ALA CA69261 7.570 -0.130 20.234 -0.4256 1.2708 0.1608 + 220ALA HA69262 7.614 -0.113 20.138 0.0368 -2.6044 -0.4552 + 220ALA CB69263 7.644 -0.063 20.352 0.7167 0.5580 0.0196 + 220ALA HB169264 7.750 -0.091 20.369 1.1868 0.4202 -2.6111 + 220ALA HB269265 7.583 -0.090 20.440 -0.8300 -0.9843 -1.4436 + 220ALA HB369266 7.622 0.046 20.347 0.0150 0.5001 1.4865 + 220ALA C69267 7.574 -0.284 20.249 -0.1888 0.4180 -0.3000 + 220ALA O69268 7.673 -0.345 20.218 -0.3039 -0.1534 0.3193 + 221THR N69269 7.458 -0.345 20.293 0.4557 0.0378 -0.0467 + 221THR HN69270 7.382 -0.286 20.319 1.2128 1.6677 -1.3119 + 221THR CA69271 7.452 -0.483 20.328 -0.1931 0.5073 -0.5085 + 221THR HA69272 7.547 -0.533 20.313 -1.6106 -2.5236 -0.1413 + 221THR CB69273 7.416 -0.513 20.471 -0.2088 -0.0862 -0.2924 + 221THR HB69274 7.415 -0.623 20.484 1.8297 -0.3857 -2.1432 + 221THR OG169275 7.301 -0.452 20.527 0.2957 -0.3535 0.3004 + 221THR HG169276 7.226 -0.496 20.487 -0.1282 -1.4397 2.2065 + 221THR CG269277 7.530 -0.462 20.558 -0.0586 -0.2974 -0.1904 + 221THR HG2169278 7.628 -0.507 20.531 0.4485 0.4990 0.2743 + 221THR HG2269279 7.517 -0.484 20.666 2.1689 -0.8668 0.0186 + 221THR HG2369280 7.553 -0.353 20.553 2.3766 -0.7680 -0.7241 + 221THR C69281 7.361 -0.562 20.238 0.9391 0.1195 -0.3972 + 221THR O69282 7.242 -0.536 20.238 -0.1650 0.1639 0.2113 + 222LYS N69283 7.404 -0.657 20.159 -0.2342 -0.3683 0.0034 + 222LYS HN69284 7.501 -0.674 20.142 -0.5289 -0.7797 -1.3634 + 222LYS CA69285 7.325 -0.755 20.077 -0.4512 -0.0581 0.3793 + 222LYS HA69286 7.233 -0.790 20.123 -1.1484 -1.0342 -1.6416 + 222LYS CB69287 7.290 -0.701 19.942 0.3405 -0.7174 0.7937 + 222LYS HB169288 7.223 -0.613 19.951 0.9798 -0.2720 1.3080 + 222LYS HB269289 7.237 -0.767 19.871 -1.6964 2.1516 -0.5600 + 222LYS CG69290 7.414 -0.651 19.859 0.2702 -0.5523 -0.3541 + 222LYS HG169291 7.477 -0.741 19.844 0.4053 -0.1042 -3.0906 + 222LYS HG269292 7.456 -0.568 19.919 0.5936 -2.1439 1.7170 + 222LYS CD69293 7.378 -0.597 19.717 0.2333 -0.3641 -0.2312 + 222LYS HD169294 7.307 -0.515 19.737 -0.8360 -1.4756 0.7168 + 222LYS HD269295 7.312 -0.667 19.661 -0.6598 1.5296 -1.6440 + 222LYS CE69296 7.499 -0.569 19.629 0.3017 0.7140 0.6136 + 222LYS HE169297 7.462 -0.527 19.533 -0.2930 -0.7535 0.1765 + 222LYS HE269298 7.560 -0.657 19.600 2.3951 2.5120 -0.7202 + 222LYS NZ69299 7.588 -0.473 19.693 -0.4752 -0.1433 0.2354 + 222LYS HZ169300 7.526 -0.400 19.734 -1.6757 0.1770 -1.9749 + 222LYS HZ269301 7.654 -0.426 19.627 -1.8016 0.7457 -0.4985 + 222LYS HZ369302 7.633 -0.526 19.770 1.4346 3.0885 1.5536 + 222LYS C69303 7.401 -0.891 20.072 -0.2760 0.0319 0.0578 + 222LYS O69304 7.516 -0.904 20.109 -0.1302 0.1979 -0.0882 + 223GLY N69305 7.334 -0.997 20.027 0.7659 0.3563 0.8375 + 223GLY HN69306 7.238 -0.987 20.001 1.1104 -0.4594 -0.8615 + 223GLY CA69307 7.378 -1.137 20.024 0.0414 -1.0870 0.3751 + 223GLY HA169308 7.296 -1.199 19.994 -1.0131 -0.3258 1.5379 + 223GLY HA269309 7.423 -1.156 20.121 0.7553 -1.4578 -0.0216 + 223GLY C69310 7.480 -1.160 19.910 0.1718 0.6423 -0.4301 + 223GLY O69311 7.585 -1.223 19.936 -0.6997 0.1877 -0.1354 + 224TYR N69312 7.452 -1.124 19.785 0.0182 -0.1563 0.0818 + 224TYR HN69313 7.376 -1.062 19.767 -0.0405 -1.0529 -3.5759 + 224TYR CA69314 7.550 -1.141 19.678 -0.3256 -0.3404 -0.1122 + 224TYR HA69315 7.630 -1.205 19.710 -0.1856 -0.5006 -0.7619 + 224TYR CB69316 7.480 -1.203 19.545 0.0411 -0.3517 0.2779 + 224TYR HB169317 7.549 -1.194 19.459 1.1277 -1.2045 1.0278 + 224TYR HB269318 7.393 -1.138 19.523 0.1471 0.2180 1.4480 + 224TYR CG69319 7.438 -1.351 19.560 -1.0834 -0.7447 -0.2353 + 224TYR CD169320 7.314 -1.390 19.508 -0.2621 -0.0141 0.1653 + 224TYR HD169321 7.262 -1.323 19.440 -3.0615 -1.9034 0.2770 + 224TYR CE169322 7.257 -1.510 19.539 0.1873 0.1269 -0.3145 + 224TYR HE169323 7.153 -1.531 19.519 0.1532 -0.7915 0.7112 + 224TYR CZ69324 7.317 -1.598 19.628 -0.0402 0.1665 0.2570 + 224TYR OH69325 7.257 -1.720 19.661 0.1323 0.0197 0.1671 + 224TYR HH69326 7.284 -1.746 19.749 1.5946 0.7112 -0.0510 + 224TYR CD269327 7.495 -1.437 19.659 -0.3551 0.3076 0.5107 + 224TYR HD269328 7.595 -1.409 19.688 -0.0203 0.3645 -0.6716 + 224TYR CE269329 7.443 -1.567 19.681 -0.4918 -0.4117 -0.6115 + 224TYR HE269330 7.499 -1.637 19.742 -0.3917 -0.5580 -0.8711 + 224TYR C69331 7.626 -1.010 19.647 0.0125 -0.6961 0.1680 + 224TYR O69332 7.604 -0.906 19.711 -0.3515 -0.1409 0.0568 + 225ALA N69333 7.715 -1.006 19.549 -0.3698 -0.2135 -0.2339 + 225ALA HN69334 7.728 -1.096 19.508 -2.6367 -1.3844 1.4102 + 225ALA CA69335 7.780 -0.884 19.501 0.3393 0.2155 -0.4457 + 225ALA HA69336 7.817 -0.832 19.588 -1.4992 -1.0239 1.1678 + 225ALA CB69337 7.910 -0.923 19.434 0.2611 -0.3682 -0.0957 + 225ALA HB169338 7.892 -0.964 19.332 0.5477 -0.6217 -0.0453 + 225ALA HB269339 7.953 -1.006 19.495 -0.4677 -0.5862 0.1364 + 225ALA HB369340 7.975 -0.834 19.426 -0.4173 0.1839 0.3572 + 225ALA C69341 7.692 -0.796 19.422 0.2753 0.6800 0.3951 + 225ALA O69342 7.590 -0.836 19.373 0.5765 -0.7741 -0.7906 + 226GLY N69343 7.746 -0.680 19.388 0.6499 0.3373 0.8669 + 226GLY HN69344 7.830 -0.648 19.431 0.6928 0.2902 0.8171 + 226GLY CA69345 7.683 -0.579 19.301 -0.1916 0.0074 -0.8953 + 226GLY HA169346 7.699 -0.482 19.345 2.3064 -0.9415 0.4613 + 226GLY HA269347 7.577 -0.601 19.298 -0.0933 -1.0304 1.1572 + 226GLY C69348 7.755 -0.572 19.172 0.1547 0.1191 -0.3093 + 226GLY O69349 7.876 -0.583 19.164 -0.3265 -0.0260 -0.4726 + 227ALA N69350 7.680 -0.537 19.067 -0.3518 0.1261 0.4009 + 227ALA HN69351 7.582 -0.516 19.065 -0.1757 0.8930 -0.8920 + 227ALA CA69352 7.748 -0.536 18.936 -0.1246 0.1697 0.7792 + 227ALA HA69353 7.829 -0.607 18.935 -0.3729 -0.1359 -1.2149 + 227ALA CB69354 7.654 -0.573 18.825 0.3257 -0.3647 0.3781 + 227ALA HB169355 7.575 -0.496 18.836 -0.4831 -1.1814 0.4111 + 227ALA HB269356 7.607 -0.673 18.836 0.5047 -0.8446 -2.4556 + 227ALA HB369357 7.699 -0.577 18.723 -0.2273 -2.1209 0.1729 + 227ALA C69358 7.815 -0.395 18.920 0.0407 -0.7849 -0.0032 + 227ALA O69359 7.751 -0.289 18.916 -0.0613 -0.0075 -0.3682 + 228GLY N69360 7.951 -0.400 18.908 0.1481 -0.1450 -0.4767 + 228GLY HN69361 7.992 -0.489 18.926 -0.1000 -0.2584 -0.4627 + 228GLY CA69362 8.030 -0.284 18.858 0.7674 0.7311 0.3082 + 228GLY HA169363 8.130 -0.324 18.869 0.1590 -1.2552 -0.8928 + 228GLY HA269364 8.017 -0.198 18.922 0.6475 -0.3286 1.7520 + 228GLY C69365 8.013 -0.249 18.705 0.1774 0.6047 -0.5086 + 228GLY O69366 7.996 -0.134 18.662 -0.3912 0.4758 0.3582 + 229LEU N69367 8.011 -0.358 18.624 -0.0527 -0.2582 0.4557 + 229LEU HN69368 8.047 -0.443 18.661 -2.4744 -0.7551 1.9317 + 229LEU CA69369 7.972 -0.369 18.481 0.8246 0.3443 0.0261 + 229LEU HA69370 7.948 -0.472 18.461 -1.3317 1.1171 -1.8111 + 229LEU CB69371 7.835 -0.294 18.450 0.0671 -0.3451 -0.0770 + 229LEU HB169372 7.820 -0.285 18.340 -1.4669 -1.3327 0.0292 + 229LEU HB269373 7.846 -0.191 18.491 -3.7279 0.1489 0.1249 + 229LEU CG69374 7.717 -0.365 18.522 -0.2843 -0.2385 0.0473 + 229LEU HG69375 7.742 -0.383 18.628 -1.5914 -1.1317 0.2145 + 229LEU CD169376 7.586 -0.290 18.509 -0.4693 0.0876 0.4051 + 229LEU HD1169377 7.493 -0.339 18.546 -0.6525 2.5761 3.7149 + 229LEU HD1269378 7.571 -0.258 18.404 -0.1946 1.5755 0.8006 + 229LEU HD1369379 7.584 -0.193 18.563 1.4925 0.5318 -0.2521 + 229LEU CD269380 7.684 -0.500 18.452 0.4745 0.0866 -0.1669 + 229LEU HD2169381 7.774 -0.563 18.431 0.4024 0.0408 -0.3445 + 229LEU HD2269382 7.651 -0.484 18.347 0.1483 1.1510 0.0902 + 229LEU HD2369383 7.612 -0.563 18.507 -0.2512 -1.6741 -2.8917 + 229LEU C69384 8.073 -0.326 18.374 -0.1431 0.4877 -0.7173 + 229LEU O69385 8.049 -0.323 18.254 -0.3199 0.2928 -0.6164 + 230ASN N69386 8.186 -0.280 18.421 0.3668 -0.0507 -0.5200 + 230ASN HN69387 8.205 -0.294 18.518 -3.3911 0.6376 0.4688 + 230ASN CA69388 8.284 -0.229 18.330 -0.4363 -0.1609 -0.3529 + 230ASN HA69389 8.283 -0.285 18.237 1.4217 1.3377 -1.3431 + 230ASN CB69390 8.232 -0.080 18.294 -0.0596 -0.0445 -0.1038 + 230ASN HB169391 8.191 -0.028 18.384 -1.3359 0.7170 -1.0843 + 230ASN HB269392 8.159 -0.088 18.211 0.3661 0.1500 -0.5014 + 230ASN CG69393 8.350 0.011 18.255 0.0504 0.5001 -1.3390 + 230ASN OD169394 8.468 -0.027 18.244 0.2444 -0.1076 -0.1084 + 230ASN ND269395 8.304 0.129 18.212 -0.2861 0.3392 0.0151 + 230ASN HD2169396 8.369 0.190 18.167 0.2435 -0.0771 0.1999 + 230ASN HD2269397 8.206 0.149 18.208 -0.1127 1.5171 1.0575 + 230ASN C69398 8.419 -0.250 18.398 -0.0360 0.1533 -0.1182 + 230ASN O69399 8.422 -0.217 18.517 0.1281 -0.0648 0.0739 + 231PRO N69400 8.526 -0.302 18.337 1.0115 0.1803 0.4494 + 231PRO CD69401 8.528 -0.345 18.197 -0.7026 0.6567 0.2100 + 231PRO HD169402 8.508 -0.258 18.132 -0.8391 -0.0739 -0.7606 + 231PRO HD269403 8.454 -0.427 18.189 1.3714 -1.3064 -0.1642 + 231PRO CA69404 8.641 -0.347 18.412 0.3008 0.3246 0.0846 + 231PRO HA69405 8.613 -0.401 18.501 -0.4078 -0.1726 -0.4209 + 231PRO CB69406 8.710 -0.440 18.313 0.0859 0.4444 0.4786 + 231PRO HB169407 8.675 -0.545 18.317 2.1685 -0.3334 -0.3056 + 231PRO HB269408 8.818 -0.446 18.341 0.1315 3.5633 1.4216 + 231PRO CG69409 8.673 -0.385 18.182 0.3044 0.5325 -0.3674 + 231PRO HG169410 8.739 -0.304 18.143 -0.3614 -0.0814 -2.9472 + 231PRO HG269411 8.676 -0.467 18.107 -0.8863 0.9894 -0.9461 + 231PRO C69412 8.728 -0.232 18.462 -0.6192 0.2990 0.5318 + 231PRO O69413 8.831 -0.252 18.526 -0.3588 0.5135 0.2053 + 232ALA N69414 8.696 -0.108 18.427 0.0722 0.0614 0.1200 + 232ALA HN69415 8.617 -0.102 18.366 0.9426 -1.5798 -1.2624 + 232ALA CA69416 8.760 0.012 18.470 0.3820 -0.4482 0.0697 + 232ALA HA69417 8.859 -0.011 18.506 1.5460 2.0682 -1.2683 + 232ALA CB69418 8.782 0.087 18.331 -0.2158 -0.2333 -0.4593 + 232ALA HB169419 8.851 0.173 18.348 0.3417 -0.2225 -2.5268 + 232ALA HB269420 8.694 0.124 18.274 -1.1062 0.5686 1.3282 + 232ALA HB369421 8.848 0.018 18.275 1.0210 0.0928 0.5445 + 232ALA C69422 8.671 0.091 18.564 0.3362 1.0857 0.4982 + 232ALA O69423 8.727 0.163 18.649 -0.2357 0.9139 -0.5380 + 233ARG N69424 8.538 0.071 18.562 -0.7729 -0.1747 -0.7076 + 233ARG HN69425 8.491 0.002 18.507 -1.9175 0.8732 -1.0688 + 233ARG CA69426 8.449 0.145 18.645 -0.8322 -0.0940 0.3096 + 233ARG HA69427 8.460 0.246 18.608 -1.9936 -0.1834 -0.3469 + 233ARG CB69428 8.299 0.109 18.613 -0.1548 0.0348 0.9187 + 233ARG HB169429 8.301 -0.002 18.618 1.4242 0.0225 0.3251 + 233ARG HB269430 8.276 0.133 18.507 0.9803 -1.7390 0.2336 + 233ARG CG69431 8.184 0.163 18.709 -0.6417 -0.8814 0.4586 + 233ARG HG169432 8.087 0.159 18.655 -0.6077 -0.2585 0.3428 + 233ARG HG269433 8.202 0.271 18.725 -1.2176 -1.1507 3.7168 + 233ARG CD69434 8.164 0.081 18.834 -0.2838 0.3821 -0.6806 + 233ARG HD169435 8.248 0.077 18.907 -2.4635 -2.0017 1.9432 + 233ARG HD269436 8.138 -0.027 18.823 3.0651 -0.8024 1.5551 + 233ARG NE69437 8.050 0.132 18.909 -0.8074 -0.3998 0.9605 + 233ARG HE69438 7.958 0.095 18.920 -1.5518 1.7589 2.7023 + 233ARG CZ69439 8.059 0.217 19.008 -0.2887 -0.8933 0.3563 + 233ARG NH169440 8.161 0.293 19.024 -0.3561 -0.4292 -0.5528 + 233ARG HH1169441 8.145 0.372 19.083 -0.8383 -1.5026 0.7950 + 233ARG HH1269442 8.244 0.277 18.970 0.9448 0.9329 0.8997 + 233ARG NH269443 7.951 0.230 19.079 -0.1874 -0.0450 0.0773 + 233ARG HH2169444 7.871 0.170 19.065 -1.0950 1.7563 -3.5662 + 233ARG HH2269445 7.954 0.302 19.148 -1.2773 1.2344 -1.1445 + 233ARG C69446 8.480 0.152 18.793 0.0513 0.0199 -0.1902 + 233ARG O69447 8.465 0.260 18.852 -0.1306 0.1541 0.3562 + 234CYS N69448 8.522 0.036 18.855 0.0989 -0.5476 0.0715 + 234CYS HN69449 8.551 -0.043 18.802 -1.2145 0.1311 -1.7630 + 234CYS CA69450 8.551 0.037 18.996 1.1265 -0.0691 -0.2826 + 234CYS HA69451 8.489 0.114 19.039 -0.0605 -0.9539 -0.3560 + 234CYS CB69452 8.511 -0.104 19.065 0.1806 0.1489 -0.0238 + 234CYS HB169453 8.537 -0.098 19.173 1.6907 -3.5943 -0.0302 + 234CYS HB269454 8.594 -0.169 19.031 1.7699 2.8019 -1.5735 + 234CYS SG69455 8.347 -0.168 19.038 0.0237 -0.4224 0.0355 + 234CYS HG169456 8.384 -0.242 18.934 1.0523 1.9970 -1.4045 + 234CYS C69457 8.702 0.063 19.032 0.4366 -0.1144 0.0933 + 234CYS O69458 8.727 0.095 19.148 0.1370 0.0181 0.1941 + 235LEU N69459 8.790 0.055 18.933 -0.4343 0.2728 0.1261 + 235LEU HN69460 8.748 0.038 18.845 -2.7528 1.9668 0.8092 + 235LEU CA69461 8.936 0.059 18.947 0.9021 0.6421 -0.1748 + 235LEU HA69462 8.959 0.016 19.044 -3.6456 -2.1806 -0.0706 + 235LEU CB69463 9.004 -0.028 18.837 0.6053 0.3376 0.2851 + 235LEU HB169464 9.001 0.030 18.742 -0.7720 -0.8599 -0.4344 + 235LEU HB269465 8.936 -0.114 18.817 2.4972 -0.9426 -1.0470 + 235LEU CG69466 9.151 -0.076 18.856 -0.1030 0.5922 0.4281 + 235LEU HG69467 9.209 0.017 18.873 -0.5838 0.6162 2.1074 + 235LEU CD169468 9.172 -0.161 18.991 -0.2082 -0.1395 0.4375 + 235LEU HD1169469 9.278 -0.193 18.989 0.0584 0.5588 1.7934 + 235LEU HD1269470 9.097 -0.242 18.982 1.8128 -1.9215 -1.2365 + 235LEU HD1369471 9.152 -0.096 19.080 -2.1170 -2.0357 1.4910 + 235LEU CD269472 9.203 -0.160 18.736 -0.2988 -0.1134 0.0460 + 235LEU HD2169473 9.145 -0.255 18.728 -0.6350 0.1113 -0.2630 + 235LEU HD2269474 9.311 -0.185 18.745 0.4909 3.3446 1.5733 + 235LEU HD2369475 9.175 -0.111 18.640 1.8413 0.5726 -0.2586 + 235LEU C69476 8.970 0.206 18.945 0.4007 0.6070 0.6265 + 235LEU O69477 9.044 0.256 19.027 -0.6973 0.3327 -0.2358 + 236GLY N69478 8.915 0.286 18.849 0.2859 -0.5302 0.2878 + 236GLY HN69479 8.861 0.244 18.777 -0.6278 0.1820 0.5341 + 236GLY CA69480 8.916 0.434 18.857 0.5183 0.4015 0.6904 + 236GLY HA169481 8.856 0.476 18.778 1.3036 1.7956 0.8010 + 236GLY HA269482 9.019 0.455 18.833 -0.3337 1.2584 -2.8208 + 236GLY C69483 8.888 0.506 18.981 -0.3419 -0.2323 -0.1364 + 236GLY O69484 8.978 0.576 19.028 -0.1808 -0.5047 0.4702 + 237PRO N69485 8.779 0.484 19.048 -0.1001 -0.4975 0.8487 + 237PRO CD69486 8.651 0.436 18.994 -0.2506 -0.3279 0.3206 + 237PRO HD169487 8.665 0.328 18.971 1.7088 0.4601 -2.8993 + 237PRO HD269488 8.630 0.483 18.896 1.1433 -2.0024 -0.8461 + 237PRO CA69489 8.756 0.509 19.189 -0.5429 -0.3542 0.3824 + 237PRO HA69490 8.742 0.616 19.184 -2.0937 -0.5750 -1.5942 + 237PRO CB69491 8.627 0.439 19.229 0.3345 0.3449 0.0910 + 237PRO HB169492 8.581 0.481 19.321 -0.1580 -0.9362 0.4539 + 237PRO HB269493 8.639 0.330 19.248 0.6788 -0.1874 -2.7268 + 237PRO CG69494 8.550 0.462 19.102 -0.1261 -0.6325 -0.5162 + 237PRO HG169495 8.460 0.397 19.101 -1.7696 1.4718 -3.2237 + 237PRO HG269496 8.515 0.567 19.094 1.4186 -0.0266 0.3855 + 237PRO C69497 8.870 0.474 19.284 -0.3019 -0.1182 -0.5717 + 237PRO O69498 8.919 0.562 19.364 0.6907 0.1143 0.0851 + 238ALA N69499 8.928 0.350 19.269 0.5956 -0.0654 -0.8228 + 238ALA HN69500 8.891 0.286 19.202 -0.9829 -1.9354 1.6465 + 238ALA CA69501 9.019 0.305 19.370 -0.1115 0.1651 -0.4946 + 238ALA HA69502 8.983 0.318 19.471 0.5164 0.2032 -0.2703 + 238ALA CB69503 9.039 0.151 19.355 0.2838 0.1086 -0.5328 + 238ALA HB169504 9.110 0.123 19.436 -0.1830 1.1539 0.2588 + 238ALA HB269505 9.089 0.127 19.259 1.3641 -0.4425 0.1494 + 238ALA HB369506 8.952 0.085 19.381 -0.1334 0.2659 -1.4815 + 238ALA C69507 9.155 0.376 19.344 -0.4845 0.9871 -0.3001 + 238ALA O69508 9.229 0.404 19.435 -0.0291 0.2717 0.1079 + 239ILE N69509 9.188 0.412 19.215 -0.1111 -0.0321 -0.2037 + 239ILE HN69510 9.126 0.389 19.140 0.1140 0.1670 -0.4490 + 239ILE CA69511 9.310 0.486 19.189 0.3936 0.0973 0.2501 + 239ILE HA69512 9.386 0.444 19.253 -0.0872 0.8540 1.3432 + 239ILE CB69513 9.348 0.484 19.044 -0.3537 0.1484 0.2872 + 239ILE HB69514 9.263 0.513 18.979 2.0253 -0.1549 -3.2126 + 239ILE CG269515 9.451 0.585 19.000 -0.7142 -1.0922 0.0008 + 239ILE HG2169516 9.412 0.688 19.009 2.3836 0.0070 4.7601 + 239ILE HG2269517 9.477 0.580 18.892 -3.2230 2.8531 -0.9950 + 239ILE HG2369518 9.550 0.571 19.050 -0.6830 -0.8760 -0.0001 + 239ILE CG169519 9.376 0.340 19.009 1.1213 -0.1667 0.6640 + 239ILE HG1169520 9.288 0.279 19.038 0.7824 0.0010 -0.0044 + 239ILE HG1269521 9.462 0.303 19.070 1.6373 2.3499 1.5700 + 239ILE CD69522 9.422 0.316 18.865 -0.7115 0.1723 -0.0061 + 239ILE HD169523 9.452 0.211 18.847 -0.3451 0.4713 -1.3035 + 239ILE HD269524 9.513 0.375 18.840 1.2565 -2.0534 1.4751 + 239ILE HD369525 9.335 0.341 18.801 -0.4937 1.8921 0.3114 + 239ILE C69526 9.316 0.621 19.244 -0.1257 -0.4857 0.1877 + 239ILE O69527 9.408 0.666 19.310 -0.5829 0.1025 0.2675 + 240VAL N69528 9.207 0.696 19.228 0.1211 0.0367 0.2684 + 240VAL HN69529 9.128 0.653 19.185 -0.3235 0.1785 0.9303 + 240VAL CA69530 9.181 0.827 19.281 0.4955 0.0991 -0.2626 + 240VAL HA69531 9.245 0.899 19.232 -1.3512 0.3707 -2.4390 + 240VAL CB69532 9.040 0.876 19.229 -0.2557 -0.2951 0.1878 + 240VAL HB69533 8.957 0.802 19.237 0.5390 -1.2077 0.1794 + 240VAL CG169534 8.991 1.003 19.297 0.0934 -0.0770 0.0221 + 240VAL HG1169535 8.936 1.068 19.226 -1.0467 0.4240 1.3177 + 240VAL HG1269536 9.073 1.069 19.331 2.9069 -2.5103 -1.5122 + 240VAL HG1369537 8.936 0.986 19.392 1.5631 0.2518 0.9680 + 240VAL CG269538 9.055 0.881 19.072 0.0516 -0.4340 0.4898 + 240VAL HG2169539 9.124 0.964 19.046 0.4496 -0.4902 1.3450 + 240VAL HG2269540 8.954 0.897 19.028 -0.4991 -0.5726 1.6691 + 240VAL HG2369541 9.091 0.785 19.029 -3.3361 -1.6035 -0.0300 + 240VAL C69542 9.176 0.824 19.431 0.2535 0.0915 -0.2567 + 240VAL O69543 9.250 0.896 19.491 -0.7831 -0.0556 -0.9499 + 241ARG N69544 9.102 0.733 19.494 -0.3577 0.6639 0.3775 + 241ARG HN69545 9.032 0.685 19.442 -1.5657 1.3752 1.2855 + 241ARG CA69546 9.108 0.711 19.641 -0.4115 -0.5248 0.7641 + 241ARG HA69547 9.085 0.810 19.675 -0.6157 0.2341 -1.4099 + 241ARG CB69548 9.001 0.599 19.676 0.4668 0.8561 0.7311 + 241ARG HB169549 9.016 0.512 19.608 -2.1112 0.8638 0.0447 + 241ARG HB269550 8.900 0.635 19.647 0.5344 0.5349 0.0627 + 241ARG CG69551 8.994 0.529 19.814 -0.3837 -0.2797 0.6498 + 241ARG HG169552 9.082 0.464 19.831 -0.3618 -0.4256 0.0227 + 241ARG HG269553 8.911 0.456 19.807 1.3922 -2.2678 -1.3625 + 241ARG CD69554 8.976 0.635 19.924 -0.1259 -0.0594 0.4829 + 241ARG HD169555 8.869 0.665 19.911 -0.5728 -0.6087 2.5114 + 241ARG HD269556 9.043 0.724 19.918 2.2140 -1.6353 1.9385 + 241ARG NE69557 8.996 0.566 20.056 0.6084 -0.4555 0.5787 + 241ARG HE69558 8.918 0.550 20.117 -1.3949 0.1041 -1.6959 + 241ARG CZ69559 9.110 0.550 20.118 0.4280 -0.8537 0.8867 + 241ARG NH169560 9.094 0.520 20.245 -0.3650 0.1873 0.4997 + 241ARG HH1169561 9.006 0.550 20.283 0.4608 1.5979 1.3844 + 241ARG HH1269562 9.172 0.522 20.307 -0.3777 1.7522 0.5181 + 241ARG NH269563 9.228 0.588 20.079 -0.4104 0.0423 -0.1386 + 241ARG HH2169564 9.238 0.635 19.990 -0.1894 2.4403 1.0632 + 241ARG HH2269565 9.307 0.587 20.140 1.1858 1.1940 -2.0098 + 241ARG C69566 9.241 0.674 19.707 -0.8371 -0.2438 -0.0500 + 241ARG O69567 9.274 0.727 19.816 0.4057 0.2610 0.3299 + 242GLY N69568 9.321 0.591 19.635 -0.1992 -0.0742 0.7478 + 242GLY HN69569 9.290 0.574 19.542 -2.0857 2.2997 0.8351 + 242GLY CA69570 9.433 0.535 19.697 -0.6140 -0.6812 0.2451 + 242GLY HA169571 9.504 0.612 19.721 0.2937 -1.8196 1.3476 + 242GLY HA269572 9.479 0.481 19.616 0.7351 -0.1817 0.6519 + 242GLY C69573 9.411 0.447 19.820 0.8532 0.4507 0.2568 + 242GLY O69574 9.312 0.373 19.825 -0.1208 -0.1749 0.5252 + 243GLY N69575 9.495 0.458 19.924 0.1994 0.0776 0.0421 + 243GLY HN69576 9.574 0.519 19.917 0.7871 -0.4980 1.2832 + 243GLY CA69577 9.477 0.385 20.047 -0.5131 0.0502 0.2563 + 243GLY HA169578 9.371 0.375 20.066 -0.3568 -0.6231 0.8246 + 243GLY HA269579 9.524 0.439 20.128 0.9433 -0.8258 0.0183 + 243GLY C69580 9.529 0.247 20.050 -0.5869 0.4064 0.0380 + 243GLY O69581 9.513 0.169 20.145 -0.4479 0.0141 0.2092 + 244HSD N69582 9.589 0.214 19.934 0.0349 -0.0388 -0.0600 + 244HSD HN69583 9.593 0.285 19.864 -2.4970 1.1932 0.9252 + 244HSD CA69584 9.652 0.092 19.892 -0.6603 0.2273 0.1451 + 244HSD HA69585 9.711 0.123 19.806 -2.6031 -0.2599 -1.4470 + 244HSD CB69586 9.748 0.028 19.999 -0.4111 0.0798 0.5364 + 244HSD HB169587 9.684 -0.029 20.069 -2.8191 3.7792 1.6533 + 244HSD HB269588 9.791 0.122 20.041 2.5646 -1.1863 0.5350 + 244HSD ND169589 9.842 -0.180 19.886 -0.5700 -0.2860 -0.0286 + 244HSD HD169590 9.752 -0.224 19.891 -0.8185 0.0026 -1.5041 + 244HSD CG69591 9.863 -0.050 19.934 -0.1606 -0.1309 -0.1322 + 244HSD CE169592 9.960 -0.222 19.837 0.0576 0.6034 -0.0385 + 244HSD HE169593 9.974 -0.326 19.809 0.7014 0.5270 0.5586 + 244HSD NE269594 10.057 -0.133 19.847 1.1402 0.0216 -0.0575 + 244HSD CD269595 9.999 -0.031 19.914 -1.0212 0.3156 0.3332 + 244HSD HD269596 10.062 0.055 19.931 -1.6288 0.8345 0.0153 + 244HSD C69597 9.545 -0.005 19.838 0.9540 -0.6386 0.3947 + 244HSD O69598 9.556 -0.123 19.858 -0.5932 -0.0897 -0.9681 + 245LEU N69599 9.436 0.054 19.774 -0.3201 0.6259 -0.2639 + 245LEU HN69600 9.450 0.152 19.762 2.6666 0.7450 2.8083 + 245LEU CA69601 9.322 -0.025 19.751 -0.1412 -0.8744 0.4553 + 245LEU HA69602 9.308 -0.102 19.826 -1.5363 -0.2789 0.8386 + 245LEU CB69603 9.198 0.072 19.758 0.3627 0.3177 1.2097 + 245LEU HB169604 9.213 0.133 19.667 -0.4709 -1.6044 -0.2654 + 245LEU HB269605 9.207 0.138 19.847 -0.8109 2.1023 0.0709 + 245LEU CG69606 9.054 0.007 19.752 0.0951 -0.3378 -0.0574 + 245LEU HG69607 9.042 -0.054 19.660 -2.2004 0.4201 -0.3101 + 245LEU CD169608 9.037 -0.082 19.874 -0.6884 0.4214 -0.0295 + 245LEU HD1169609 9.059 -0.030 19.970 0.8732 3.3200 -1.8357 + 245LEU HD1269610 9.109 -0.166 19.872 0.2524 1.1980 0.5040 + 245LEU HD1369611 8.937 -0.131 19.879 -2.4266 3.6265 -0.5476 + 245LEU CD269612 8.946 0.120 19.755 -0.0157 -0.1431 -0.0205 + 245LEU HD2169613 8.844 0.076 19.751 0.0012 -0.1105 -0.9225 + 245LEU HD2269614 8.952 0.171 19.656 0.3548 -1.8435 -0.9116 + 245LEU HD2369615 8.965 0.184 19.844 2.5465 -2.7790 1.5175 + 245LEU C69616 9.344 -0.109 19.622 -0.2347 0.4325 -0.1559 + 245LEU O69617 9.319 -0.068 19.512 -0.8391 0.4316 -0.1827 + 246TRP N69618 9.393 -0.235 19.646 0.1252 1.1568 0.5136 + 246TRP HN69619 9.416 -0.260 19.740 -0.6841 0.6122 0.5703 + 246TRP CA69620 9.421 -0.325 19.539 0.4378 -0.5522 0.4101 + 246TRP HA69621 9.366 -0.281 19.457 -0.4500 0.1048 1.3315 + 246TRP CB69622 9.577 -0.331 19.511 -0.5547 -0.6028 0.4511 + 246TRP HB169623 9.592 -0.415 19.439 -1.6901 -0.0842 -0.4180 + 246TRP HB269624 9.619 -0.355 19.611 -1.9872 0.7921 1.4281 + 246TRP CG69625 9.637 -0.204 19.465 -0.4685 0.0835 0.6957 + 246TRP CD169626 9.709 -0.117 19.537 -0.2382 -0.2455 -1.3485 + 246TRP HD169627 9.712 -0.127 19.645 1.0433 1.1019 -1.2367 + 246TRP NE169628 9.742 -0.004 19.465 0.0057 -0.1888 -0.2001 + 246TRP HE169629 9.804 0.066 19.492 0.9838 -1.2041 0.2472 + 246TRP CE269630 9.689 -0.017 19.341 -0.0680 -0.2930 -0.4092 + 246TRP CD269631 9.626 -0.143 19.337 0.3318 0.0854 -0.3176 + 246TRP CE369632 9.568 -0.184 19.210 0.2188 -0.4120 -0.1497 + 246TRP HE369633 9.529 -0.284 19.193 -2.1403 0.4034 0.1278 + 246TRP CZ369634 9.564 -0.090 19.102 0.0895 -0.4250 0.0098 + 246TRP HZ369635 9.522 -0.127 19.010 -0.8442 0.2477 0.1460 + 246TRP CZ269636 9.687 0.068 19.235 -1.0464 -0.2852 0.1821 + 246TRP HZ269637 9.738 0.163 19.244 -0.4042 -0.8302 3.3838 + 246TRP CH269638 9.620 0.037 19.120 -0.2321 -0.4906 -0.0366 + 246TRP HH269639 9.630 0.102 19.034 -0.2540 -0.9530 -0.3906 + 246TRP C69640 9.367 -0.457 19.560 0.8255 -0.0633 -0.4020 + 246TRP O69641 9.346 -0.542 19.470 -0.0438 -0.1841 0.0247 + 247ASN N69642 9.321 -0.490 19.687 -0.5285 -0.1884 -0.3152 + 247ASN HN69643 9.306 -0.418 19.755 -7.5942 -2.3318 1.3000 + 247ASN CA69644 9.284 -0.623 19.737 -0.5581 0.1488 0.1325 + 247ASN HA69645 9.358 -0.697 19.709 0.6923 -0.2544 3.9148 + 247ASN CB69646 9.258 -0.625 19.887 0.6754 -0.2502 -0.4070 + 247ASN HB169647 9.214 -0.723 19.916 0.2751 -0.3449 -1.2966 + 247ASN HB269648 9.189 -0.541 19.914 -1.6614 -2.4561 0.8883 + 247ASN CG69649 9.380 -0.615 19.974 0.4230 0.6462 0.2354 + 247ASN OD169650 9.493 -0.631 19.925 -0.7811 -0.8422 0.0106 + 247ASN ND269651 9.373 -0.596 20.106 -0.1719 0.5093 -0.3211 + 247ASN HD2169652 9.459 -0.567 20.148 0.4003 2.1430 -2.4624 + 247ASN HD2269653 9.294 -0.559 20.155 -1.7450 -2.4565 -0.4127 + 247ASN C69654 9.155 -0.669 19.666 -0.0678 -0.1476 0.3033 + 247ASN O69655 9.052 -0.604 19.665 -0.2085 0.1555 0.0248 + 248GLY N69656 9.171 -0.784 19.600 0.4648 0.1139 0.5685 + 248GLY HN69657 9.257 -0.835 19.607 -0.7199 -2.1756 -0.5195 + 248GLY CA69658 9.077 -0.851 19.509 -0.2030 -0.2767 -0.5695 + 248GLY HA169659 8.981 -0.859 19.559 0.1596 -1.6477 -0.0719 + 248GLY HA269660 9.118 -0.949 19.491 -2.1667 -1.0359 -1.1946 + 248GLY C69661 9.039 -0.786 19.382 0.1589 1.1675 -0.0866 + 248GLY O69662 8.949 -0.832 19.316 0.4173 0.0637 -0.1556 + 249HSD N69663 9.111 -0.684 19.332 -0.2154 -0.0143 0.2433 + 249HSD HN69664 9.186 -0.650 19.389 -1.0505 1.0685 0.7381 + 249HSD CA69665 9.076 -0.616 19.209 -0.3397 -0.4468 0.3528 + 249HSD HA69666 8.968 -0.609 19.204 -0.3781 -1.2050 -0.0642 + 249HSD CB69667 9.132 -0.470 19.189 -0.3488 -0.2227 0.7113 + 249HSD HB169668 9.076 -0.428 19.103 -0.6679 -0.4278 0.8180 + 249HSD HB269669 9.242 -0.456 19.187 -0.5932 2.5098 1.8269 + 249HSD ND169670 9.125 -0.254 19.305 -0.9080 -0.3169 -0.7982 + 249HSD HD169671 9.187 -0.214 19.238 -0.6431 -0.6501 -0.7579 + 249HSD CG69672 9.081 -0.384 19.302 0.2264 -0.2389 -0.3538 + 249HSD CE169673 9.073 -0.195 19.415 -0.1047 -0.3165 0.3327 + 249HSD HE169674 9.093 -0.095 19.453 3.8109 -0.9122 0.1589 + 249HSD NE269675 8.989 -0.281 19.471 -0.1486 -0.0282 0.0011 + 249HSD CD269676 8.992 -0.399 19.399 0.3149 0.6208 0.1865 + 249HSD HD269677 8.929 -0.477 19.439 -2.4294 2.3468 -0.5124 + 249HSD C69678 9.128 -0.684 19.085 0.4938 -0.1568 -0.2461 + 249HSD O69679 9.102 -0.628 18.975 -0.3753 0.0445 -0.1118 + 250TRP N69680 9.192 -0.799 19.095 0.1111 -0.6906 0.2824 + 250TRP HN69681 9.221 -0.841 19.180 -1.0789 -0.0260 1.0416 + 250TRP CA69682 9.222 -0.869 18.973 -0.4780 -0.1871 -0.2347 + 250TRP HA69683 9.270 -0.802 18.903 -0.6352 0.4329 0.2455 + 250TRP CB69684 9.337 -0.978 18.996 0.2807 0.3366 -0.1702 + 250TRP HB169685 9.431 -0.919 19.006 1.1886 -0.4406 -3.2172 + 250TRP HB269686 9.339 -1.044 18.907 0.6811 1.6703 -1.1699 + 250TRP CG69687 9.313 -1.071 19.114 -0.8705 -0.2366 -0.0693 + 250TRP CD169688 9.366 -1.041 19.232 0.1094 0.0207 0.6149 + 250TRP HD169689 9.440 -0.967 19.260 0.0666 -0.0937 1.0371 + 250TRP NE169690 9.307 -1.134 19.318 -0.4664 0.1230 0.1552 + 250TRP HE169691 9.344 -1.144 19.407 -2.3398 1.4734 1.1545 + 250TRP CE269692 9.220 -1.220 19.252 -0.2425 -0.1844 -0.2651 + 250TRP CD269693 9.219 -1.179 19.119 -0.5221 0.4220 0.2938 + 250TRP CE369694 9.125 -1.241 19.035 -0.4953 -0.1965 -0.0088 + 250TRP HE369695 9.116 -1.211 18.932 0.7488 3.5775 0.8146 + 250TRP CZ369696 9.044 -1.347 19.085 -0.3657 0.3127 0.0837 + 250TRP HZ369697 8.964 -1.382 19.020 -0.7085 2.1066 -0.5045 + 250TRP CZ269698 9.143 -1.319 19.301 -0.5748 -0.0199 0.2072 + 250TRP HZ269699 9.148 -1.355 19.403 -0.0572 -2.8220 -0.7136 + 250TRP CH269700 9.059 -1.397 19.211 -0.5789 -0.1575 1.1658 + 250TRP HH269701 9.005 -1.484 19.247 -1.4896 -0.1303 -0.0823 + 250TRP C69702 9.090 -0.926 18.914 -0.1473 -0.2184 0.8079 + 250TRP O69703 9.079 -0.948 18.788 0.5571 0.0699 -0.0802 + 251VAL N69704 8.982 -0.940 19.003 0.7304 -0.0941 0.4817 + 251VAL HN69705 8.979 -0.912 19.098 -0.0214 0.1018 0.4072 + 251VAL CA69706 8.845 -0.986 18.965 0.3656 0.0658 0.2862 + 251VAL HA69707 8.856 -1.086 18.926 -0.7327 0.6480 -1.6443 + 251VAL CB69708 8.761 -0.980 19.091 0.3823 0.4199 -0.0531 + 251VAL HB69709 8.776 -0.886 19.148 0.1628 -0.0494 0.7981 + 251VAL CG169710 8.615 -1.014 19.070 -0.3194 -0.3783 -0.3607 + 251VAL HG1169711 8.567 -1.039 19.167 0.5230 3.2565 1.1687 + 251VAL HG1269712 8.609 -1.099 18.999 -1.7733 -0.3350 -0.3092 + 251VAL HG1369713 8.562 -0.926 19.026 -0.3494 -1.1248 -1.8902 + 251VAL CG269714 8.817 -1.089 19.190 -0.1244 1.0530 -0.1067 + 251VAL HG2169715 8.766 -1.092 19.289 0.5301 -0.5868 0.2105 + 251VAL HG2269716 8.925 -1.083 19.214 0.0891 -5.0238 2.0049 + 251VAL HG2369717 8.799 -1.188 19.144 -2.8899 1.7277 -0.6443 + 251VAL C69718 8.790 -0.912 18.852 -0.3316 0.5322 -0.1247 + 251VAL O69719 8.724 -0.966 18.764 -0.2616 -0.0915 0.0185 + 252PHE N69720 8.820 -0.775 18.838 -0.0591 -0.1225 -0.1915 + 252PHE HN69721 8.867 -0.714 18.901 -0.6926 -0.2185 0.3848 + 252PHE CA69722 8.760 -0.695 18.734 0.3045 -0.1468 0.4153 + 252PHE HA69723 8.652 -0.704 18.731 0.2263 0.9065 -0.6873 + 252PHE CB69724 8.796 -0.542 18.763 -0.3956 0.2322 -0.2479 + 252PHE HB169725 8.775 -0.461 18.689 -1.2591 0.3434 0.1052 + 252PHE HB269726 8.907 -0.547 18.765 -0.4039 -0.6968 -1.4042 + 252PHE CG69727 8.748 -0.497 18.897 0.3846 -0.3425 -0.0992 + 252PHE CD169728 8.636 -0.553 18.955 0.2200 -0.4605 -0.3613 + 252PHE HD169729 8.575 -0.627 18.906 1.2142 0.9154 -3.9983 + 252PHE CE169730 8.589 -0.519 19.084 0.4986 0.0321 1.0782 + 252PHE HE169731 8.496 -0.559 19.121 -1.1024 1.8720 -0.6686 + 252PHE CZ69732 8.663 -0.417 19.156 -0.8919 0.4218 0.0721 + 252PHE HZ69733 8.619 -0.367 19.241 -0.6333 1.8597 -0.6144 + 252PHE CD269734 8.828 -0.408 18.977 -0.5034 0.0445 -0.2915 + 252PHE HD269735 8.913 -0.362 18.928 -0.1952 -0.1904 0.0136 + 252PHE CE269736 8.784 -0.363 19.104 0.6451 0.4733 0.2739 + 252PHE HE269737 8.831 -0.288 19.166 -1.8787 0.2881 2.5968 + 252PHE C69738 8.803 -0.722 18.593 0.0613 -0.2764 -0.3732 + 252PHE O69739 8.724 -0.707 18.498 -0.7023 0.1252 -0.2040 + 253TRP N69740 8.925 -0.779 18.571 -1.0969 0.1966 0.2448 + 253TRP HN69741 8.988 -0.800 18.645 -0.8057 0.3253 0.0346 + 253TRP CA69742 8.979 -0.810 18.446 0.3061 0.1969 -0.5725 + 253TRP HA69743 8.916 -0.762 18.373 -0.1069 0.4865 -0.0279 + 253TRP CB69744 9.118 -0.740 18.430 0.3565 0.5294 -0.2005 + 253TRP HB169745 9.144 -0.771 18.327 -0.8510 -0.2028 -0.2971 + 253TRP HB269746 9.193 -0.773 18.505 -0.0324 -1.1722 -0.5186 + 253TRP CG69747 9.109 -0.593 18.429 -0.5747 -0.1118 0.2634 + 253TRP CD169748 9.108 -0.512 18.540 -0.0053 0.3365 0.1379 + 253TRP HD169749 9.121 -0.539 18.643 0.3888 2.5955 0.7405 + 253TRP NE169750 9.108 -0.379 18.498 0.2185 0.3661 -0.2104 + 253TRP HE169751 9.098 -0.298 18.552 -0.9577 -0.1131 0.3225 + 253TRP CE269752 9.111 -0.371 18.361 0.8169 0.7540 -0.0156 + 253TRP CD269753 9.115 -0.509 18.312 -0.3196 0.4539 -0.6707 + 253TRP CE369754 9.123 -0.536 18.174 0.6865 0.2058 -0.0892 + 253TRP HE369755 9.116 -0.637 18.136 0.2885 0.8068 -1.7110 + 253TRP CZ369756 9.147 -0.425 18.089 -0.4419 0.4383 0.1486 + 253TRP HZ369757 9.150 -0.448 17.984 -0.4350 -1.6012 0.5649 + 253TRP CZ269758 9.117 -0.270 18.270 -0.2559 -0.0741 -0.3261 + 253TRP HZ269759 9.121 -0.168 18.305 -0.8286 0.2011 -1.0350 + 253TRP CH269760 9.136 -0.297 18.133 -0.2074 -0.0693 -0.1974 + 253TRP HH269761 9.137 -0.220 18.057 -0.4717 -0.5252 -0.6723 + 253TRP C69762 8.990 -0.963 18.423 0.5661 -0.3486 -0.1337 + 253TRP O69763 8.969 -1.015 18.316 -0.5985 0.0432 0.4068 + 254VAL N69764 9.016 -1.042 18.533 -0.7438 0.2728 0.4421 + 254VAL HN69765 9.027 -0.995 18.620 -0.1211 0.9267 0.0339 + 254VAL CA69766 9.012 -1.186 18.525 -0.0915 0.0609 -0.3595 + 254VAL HA69767 9.058 -1.221 18.434 1.8754 -2.2990 1.4253 + 254VAL CB69768 9.095 -1.254 18.635 -0.3615 -0.1622 -0.0729 + 254VAL HB69769 9.069 -1.221 18.738 -3.3094 -1.7243 -0.2093 + 254VAL CG169770 9.077 -1.412 18.644 0.0675 0.3488 -0.5725 + 254VAL HG1169771 9.086 -1.449 18.540 -0.9295 -2.0814 0.1284 + 254VAL HG1269772 8.983 -1.442 18.695 1.5959 0.4538 2.5177 + 254VAL HG1369773 9.157 -1.450 18.711 0.6461 1.6364 -0.5131 + 254VAL CG269774 9.235 -1.208 18.607 -0.5077 -0.0589 -0.1050 + 254VAL HG2169775 9.263 -1.187 18.502 1.0479 1.0130 0.4865 + 254VAL HG2269776 9.309 -1.286 18.637 1.8803 0.3570 -4.2161 + 254VAL HG2369777 9.258 -1.115 18.664 1.7458 -0.5289 -0.1280 + 254VAL C69778 8.870 -1.246 18.510 -0.9590 -0.0645 0.3894 + 254VAL O69779 8.863 -1.346 18.439 0.0821 0.5071 0.8016 + 255GLY N69780 8.763 -1.186 18.565 -0.9439 0.0344 -0.3500 + 255GLY HN69781 8.778 -1.116 18.634 1.8678 -0.1973 -0.5970 + 255GLY CA69782 8.631 -1.221 18.525 0.0850 0.4001 0.0836 + 255GLY HA169783 8.570 -1.147 18.575 -1.4565 -1.3175 0.8625 + 255GLY HA269784 8.621 -1.322 18.560 0.0164 0.0812 -0.8190 + 255GLY C69785 8.584 -1.233 18.380 -0.4925 -0.2676 0.6081 + 255GLY O69786 8.522 -1.334 18.345 0.1035 -0.7366 -0.0385 + 256PRO N69787 8.611 -1.136 18.292 -0.0882 -0.6899 -0.2066 + 256PRO CD69788 8.634 -0.997 18.335 0.0836 0.0789 -0.2386 + 256PRO HD169789 8.726 -0.978 18.395 -0.8282 0.9949 0.9080 + 256PRO HD269790 8.545 -0.965 18.393 -2.0815 -2.6116 -1.8416 + 256PRO CA69791 8.555 -1.140 18.157 0.1825 0.4646 0.1632 + 256PRO HA69792 8.458 -1.186 18.148 -0.3084 1.2923 0.9840 + 256PRO CB69793 8.550 -0.995 18.120 -0.0687 -1.2257 -0.2388 + 256PRO HB169794 8.448 -0.955 18.136 1.3900 3.4493 -1.1195 + 256PRO HB269795 8.571 -0.976 18.013 -1.4514 0.2892 -0.2817 + 256PRO CG69796 8.647 -0.921 18.204 0.0684 -0.2636 -1.5288 + 256PRO HG169797 8.754 -0.925 18.178 0.4759 -1.1761 0.1647 + 256PRO HG269798 8.612 -0.815 18.212 -0.5257 -0.4625 -1.4539 + 256PRO C69799 8.661 -1.211 18.076 -0.0560 0.5355 0.3356 + 256PRO O69800 8.629 -1.280 17.977 0.3912 -0.0441 0.4745 + 257ALA N69801 8.792 -1.215 18.129 -0.3450 0.0411 -0.2505 + 257ALA HN69802 8.804 -1.166 18.215 3.0667 -2.2064 0.7410 + 257ALA CA69803 8.891 -1.303 18.073 -0.1397 -0.2955 -0.1123 + 257ALA HA69804 8.897 -1.286 17.967 0.0409 -1.5274 -0.3190 + 257ALA CB69805 9.034 -1.276 18.115 0.3225 -0.1576 -0.6044 + 257ALA HB169806 9.055 -1.315 18.217 -0.0529 -0.6205 -0.7016 + 257ALA HB269807 9.050 -1.167 18.107 2.9423 -0.5577 -1.8273 + 257ALA HB369808 9.105 -1.324 18.043 -0.6211 -1.3664 -0.7597 + 257ALA C69809 8.867 -1.451 18.085 -0.2780 0.5591 0.1033 + 257ALA O69810 8.894 -1.535 17.998 0.0492 0.4237 0.0385 + 258ILE N69811 8.818 -1.496 18.200 -0.0205 0.4665 -0.3447 + 258ILE HN69812 8.830 -1.440 18.282 -0.6722 -1.1982 0.9452 + 258ILE CA69813 8.759 -1.628 18.221 -1.2088 0.3741 -0.6219 + 258ILE HA69814 8.832 -1.696 18.179 -0.5232 -0.3266 1.5714 + 258ILE CB69815 8.734 -1.662 18.367 -0.6538 -0.3301 0.2684 + 258ILE HB69816 8.685 -1.584 18.430 -0.3034 -1.6530 2.2959 + 258ILE CG269817 8.632 -1.772 18.395 0.1031 -0.2604 0.0908 + 258ILE HG2169818 8.527 -1.735 18.394 -0.0923 -0.8085 0.2519 + 258ILE HG2269819 8.637 -1.809 18.500 -2.4316 0.9494 0.7299 + 258ILE HG2369820 8.644 -1.859 18.328 0.7845 -0.6434 0.6990 + 258ILE CG169821 8.876 -1.688 18.427 0.6185 -0.4149 -0.2490 + 258ILE HG1169822 8.881 -1.690 18.538 0.1017 -0.6127 -0.2266 + 258ILE HG1269823 8.942 -1.604 18.397 -1.7464 1.5523 -0.2111 + 258ILE CD69824 8.939 -1.816 18.374 0.2424 -0.4593 -0.3194 + 258ILE HD169825 8.973 -1.797 18.270 -0.6132 -0.8000 -0.6695 + 258ILE HD269826 8.870 -1.903 18.369 -1.1639 0.5940 0.1632 + 258ILE HD369827 9.034 -1.846 18.423 -0.3498 -1.0640 0.4718 + 258ILE C69828 8.636 -1.654 18.145 0.2902 -0.0062 -0.1580 + 258ILE O69829 8.618 -1.755 18.074 -0.2236 -0.1061 0.4392 + 259ALA N69830 8.551 -1.549 18.140 -0.2354 0.2694 0.1496 + 259ALA HN69831 8.569 -1.463 18.186 -1.7540 0.8397 -0.2654 + 259ALA CA69832 8.424 -1.565 18.070 0.2041 -0.0498 0.4205 + 259ALA HA69833 8.386 -1.663 18.096 1.6197 -0.3559 1.4382 + 259ALA CB69834 8.325 -1.455 18.104 0.0396 -0.0704 -0.1993 + 259ALA HB169835 8.309 -1.457 18.214 0.4474 3.9092 0.1028 + 259ALA HB269836 8.229 -1.462 18.050 -0.4435 2.9860 0.0648 + 259ALA HB369837 8.367 -1.356 18.075 0.6516 -0.1117 0.4901 + 259ALA C69838 8.434 -1.566 17.916 -0.4655 -0.0626 0.1656 + 259ALA O69839 8.346 -1.617 17.848 -0.0915 -0.3418 0.2542 + 260CYS N69840 8.547 -1.521 17.860 0.2238 0.6466 0.0292 + 260CYS HN69841 8.604 -1.462 17.916 -1.0692 1.1894 0.8380 + 260CYS CA69842 8.574 -1.541 17.721 0.3976 0.5563 0.0985 + 260CYS HA69843 8.487 -1.521 17.661 0.7815 -0.6928 -0.9267 + 260CYS CB69844 8.697 -1.448 17.692 -0.2977 -0.1848 0.3715 + 260CYS HB169845 8.790 -1.475 17.747 1.0938 0.4306 -1.5833 + 260CYS HB269846 8.678 -1.354 17.749 3.6174 0.0199 1.6572 + 260CYS SG69847 8.717 -1.411 17.516 0.2922 -0.3848 -0.1567 + 260CYS HG169848 8.747 -1.535 17.480 1.2044 -0.5756 1.2130 + 260CYS C69849 8.607 -1.685 17.687 -0.4243 0.0724 -0.0570 + 260CYS O69850 8.559 -1.735 17.581 0.3423 0.0736 0.0895 + 261VAL N69851 8.680 -1.753 17.778 0.0408 0.4148 0.3772 + 261VAL HN69852 8.719 -1.707 17.858 1.1134 0.5375 -0.1997 + 261VAL CA69853 8.711 -1.894 17.773 0.4226 -0.4081 -0.5998 + 261VAL HA69854 8.756 -1.914 17.677 -1.3290 0.2927 -1.5944 + 261VAL CB69855 8.804 -1.950 17.879 -0.0147 -0.0453 -0.0402 + 261VAL HB69856 8.760 -1.940 17.981 1.7572 -1.5281 0.9256 + 261VAL CG169857 8.832 -2.102 17.870 -0.1789 0.5617 -0.0903 + 261VAL HG1169858 8.853 -2.125 17.763 -0.0046 0.1003 0.0402 + 261VAL HG1269859 8.738 -2.155 17.896 0.6120 -0.2363 1.2711 + 261VAL HG1369860 8.919 -2.134 17.931 -0.1038 1.5645 0.3482 + 261VAL CG269861 8.936 -1.875 17.885 -0.7943 0.2320 0.1381 + 261VAL HG2169862 8.925 -1.772 17.925 -0.0902 1.0017 -1.5462 + 261VAL HG2269863 8.990 -1.870 17.788 1.1797 1.4450 1.2346 + 261VAL HG2369864 9.014 -1.919 17.951 0.0161 -1.5091 -1.8603 + 261VAL C69865 8.578 -1.973 17.777 -0.8320 0.4250 0.0582 + 261VAL O69866 8.550 -2.053 17.693 0.1418 -0.4732 0.6756 + 262ALA N69867 8.490 -1.935 17.871 -0.1940 0.1491 0.6370 + 262ALA HN69868 8.523 -1.871 17.940 -0.2607 2.7700 -1.5493 + 262ALA CA69869 8.354 -1.986 17.876 -0.2741 0.4362 -0.0355 + 262ALA HA69870 8.364 -2.093 17.892 1.3504 0.4353 -0.7823 + 262ALA CB69871 8.280 -1.926 18.001 0.6293 0.1534 -0.3577 + 262ALA HB169872 8.175 -1.958 17.989 0.2608 1.7837 -1.9757 + 262ALA HB269873 8.305 -1.818 18.004 0.3170 0.2031 0.5762 + 262ALA HB369874 8.337 -1.961 18.090 1.6176 1.8850 -0.2686 + 262ALA C69875 8.272 -1.961 17.745 0.5957 0.3746 0.2235 + 262ALA O69876 8.201 -2.051 17.690 -0.2972 0.0453 -0.0896 + 263PHE N69877 8.285 -1.839 17.685 0.0408 -0.2365 0.1083 + 263PHE HN69878 8.339 -1.765 17.727 -0.5438 -0.3461 1.0838 + 263PHE CA69879 8.227 -1.796 17.559 -0.3613 -0.4872 0.0702 + 263PHE HA69880 8.121 -1.813 17.576 -0.0253 -0.0658 3.3529 + 263PHE CB69881 8.254 -1.642 17.528 -0.9120 -0.1848 0.2533 + 263PHE HB169882 8.363 -1.620 17.529 -0.6419 -1.2535 -1.4615 + 263PHE HB269883 8.203 -1.585 17.608 0.6223 2.7851 -0.7168 + 263PHE CG69884 8.200 -1.589 17.397 -0.3278 -0.2418 -0.1786 + 263PHE CD169885 8.060 -1.563 17.380 -0.6115 -0.5634 -0.0893 + 263PHE HD169886 7.996 -1.566 17.466 -1.6837 0.9664 -0.7949 + 263PHE CE169887 8.023 -1.503 17.259 0.0597 -0.0645 -0.2388 + 263PHE HE169888 7.923 -1.464 17.248 1.3185 2.9365 -2.2917 + 263PHE CZ69889 8.113 -1.487 17.156 -0.3451 0.0094 -0.0240 + 263PHE HZ69890 8.082 -1.444 17.062 1.5538 0.6104 -0.4328 + 263PHE CD269891 8.295 -1.564 17.297 -0.4633 0.2087 -0.1100 + 263PHE HD269892 8.399 -1.593 17.310 -0.7660 -0.9063 -0.0280 + 263PHE CE269893 8.247 -1.524 17.175 0.0078 -0.1347 0.4407 + 263PHE HE269894 8.315 -1.493 17.097 -1.4017 -0.6386 -1.0669 + 263PHE C69895 8.276 -1.880 17.441 0.0550 0.3595 0.6511 + 263PHE O69896 8.198 -1.922 17.353 0.4716 -0.2769 0.5891 + 264ALA N69897 8.405 -1.920 17.449 0.3393 -0.4068 0.8997 + 264ALA HN69898 8.463 -1.888 17.523 0.4685 -0.3392 0.7693 + 264ALA CA69899 8.459 -2.006 17.348 0.1855 -0.3130 0.2616 + 264ALA HA69900 8.438 -1.964 17.250 0.5541 0.2844 0.4327 + 264ALA CB69901 8.613 -2.008 17.374 0.3182 0.2691 0.1341 + 264ALA HB169902 8.652 -1.904 17.386 1.3719 -0.3137 2.2715 + 264ALA HB269903 8.672 -2.061 17.296 1.1591 0.8279 0.3698 + 264ALA HB369904 8.643 -2.052 17.472 0.8701 -0.1947 -0.2409 + 264ALA C69905 8.415 -2.150 17.345 0.2139 -0.0674 0.0103 + 264ALA O69906 8.383 -2.204 17.235 0.0255 0.5226 -0.8996 + 265VAL N69907 8.390 -2.203 17.469 0.3249 -0.5996 -0.1985 + 265VAL HN69908 8.414 -2.151 17.551 -2.5142 -0.0200 0.3853 + 265VAL CA69909 8.318 -2.330 17.488 0.3462 0.3954 -0.8297 + 265VAL HA69910 8.360 -2.405 17.424 -0.2548 1.0779 -2.0713 + 265VAL CB69911 8.344 -2.381 17.631 -0.0934 -0.1598 0.3012 + 265VAL HB69912 8.294 -2.320 17.709 -1.5673 -1.0836 0.1252 + 265VAL CG169913 8.297 -2.518 17.649 0.1647 -0.1152 0.0064 + 265VAL HG1169914 8.186 -2.516 17.652 0.1785 0.8616 2.6379 + 265VAL HG1269915 8.310 -2.573 17.744 0.3219 1.5463 0.9863 + 265VAL HG1369916 8.331 -2.577 17.562 -1.6405 -0.6717 -0.3662 + 265VAL CG269917 8.500 -2.378 17.657 -0.1800 0.6825 0.1797 + 265VAL HG2169918 8.551 -2.447 17.586 0.5503 -1.3877 2.5927 + 265VAL HG2269919 8.525 -2.399 17.763 -0.7317 -3.9115 -0.4087 + 265VAL HG2369920 8.533 -2.272 17.642 0.0583 0.2872 -2.8088 + 265VAL C69921 8.174 -2.331 17.447 0.1691 0.2466 0.5195 + 265VAL O69922 8.131 -2.421 17.371 -0.3436 -0.9298 0.1512 + 266TYR N69923 8.098 -2.224 17.484 -0.0342 0.0442 -0.3840 + 266TYR HN69924 8.139 -2.150 17.537 0.1132 0.6112 -1.2786 + 266TYR CA69925 7.959 -2.201 17.429 -0.5177 -0.1416 -0.0041 + 266TYR HA69926 7.903 -2.291 17.450 -1.4323 -0.1254 -2.1587 + 266TYR CB69927 7.880 -2.097 17.514 -0.0760 -0.0864 -0.4837 + 266TYR HB169928 7.950 -2.011 17.513 -2.6973 2.2638 -3.5059 + 266TYR HB269929 7.855 -2.131 17.617 0.2603 -0.4353 -0.5172 + 266TYR CG69930 7.759 -2.052 17.451 -0.0475 0.5079 0.2344 + 266TYR CD169931 7.656 -2.146 17.419 0.4778 -0.0441 0.9202 + 266TYR HD169932 7.672 -2.248 17.451 2.3441 0.7053 2.5868 + 266TYR CE169933 7.547 -2.113 17.334 0.3642 0.5251 0.1753 + 266TYR HE169934 7.469 -2.180 17.303 0.8563 -0.7888 1.6333 + 266TYR CZ69935 7.536 -1.986 17.287 -0.3376 0.3502 -0.4364 + 266TYR OH69936 7.414 -1.943 17.230 0.1027 0.0895 0.0618 + 266TYR HH69937 7.417 -1.850 17.204 -1.2826 -0.7574 -3.8174 + 266TYR CD269938 7.751 -1.925 17.393 -0.1850 0.3187 0.3152 + 266TYR HD269939 7.827 -1.851 17.411 -0.8330 0.6605 1.7932 + 266TYR CE269940 7.643 -1.891 17.310 -0.0970 0.6195 0.7749 + 266TYR HE269941 7.633 -1.791 17.271 0.3971 -0.1691 -1.4872 + 266TYR C69942 7.947 -2.190 17.274 0.2987 -0.2640 -0.4091 + 266TYR O69943 7.870 -2.264 17.214 -0.2267 0.3918 -0.1294 + 267THR N69944 8.020 -2.098 17.206 -0.2827 0.4705 -0.5840 + 267THR HN69945 8.090 -2.041 17.247 -0.9949 0.0975 1.2477 + 267THR CA69946 8.017 -2.083 17.060 -0.4651 -0.4498 0.1908 + 267THR HA69947 7.913 -2.081 17.030 0.0013 0.0811 -1.5353 + 267THR CB69948 8.069 -1.953 16.998 0.5437 0.0612 0.0978 + 267THR HB69949 8.023 -1.875 17.062 -1.4705 -2.2645 1.6943 + 267THR OG169950 8.025 -1.939 16.865 -0.0878 0.7357 0.6163 + 267THR HG169951 8.024 -1.844 16.852 1.7446 0.8043 0.7442 + 267THR CG269952 8.221 -1.950 17.005 0.4620 0.1508 -0.0113 + 267THR HG2169953 8.260 -1.847 16.997 -0.3540 0.4827 0.1871 + 267THR HG2269954 8.271 -2.024 16.939 -0.2934 0.6530 -1.1837 + 267THR HG2369955 8.258 -1.968 17.108 0.1410 -1.1036 -0.0979 + 267THR C69956 8.058 -2.205 16.972 0.2469 -0.4456 -0.5752 + 267THR O69957 7.988 -2.255 16.881 0.2828 -0.3357 -0.0620 + 268LYS N69958 8.168 -2.270 17.007 0.3675 -0.2041 0.0356 + 268LYS HN69959 8.216 -2.250 17.092 0.5034 1.5170 -0.4095 + 268LYS CA69960 8.225 -2.372 16.927 -0.7060 0.9004 0.0054 + 268LYS HA69961 8.231 -2.340 16.824 -0.2656 -0.9320 -0.5843 + 268LYS CB69962 8.372 -2.414 16.970 0.1542 0.3811 0.4871 + 268LYS HB169963 8.409 -2.504 16.916 1.8058 0.1142 1.9638 + 268LYS HB269964 8.380 -2.431 17.079 0.3240 -1.4410 0.2194 + 268LYS CG69965 8.477 -2.309 16.929 -0.7693 0.5447 0.4121 + 268LYS HG169966 8.575 -2.353 16.957 -2.4020 -3.1024 0.9109 + 268LYS HG269967 8.475 -2.221 16.998 0.6518 1.1018 -0.2008 + 268LYS CD69968 8.466 -2.274 16.779 0.4748 0.3832 0.4361 + 268LYS HD169969 8.378 -2.209 16.759 -0.3331 -0.1829 2.0095 + 268LYS HD269970 8.459 -2.368 16.720 -0.8470 0.6483 0.1570 + 268LYS CE69971 8.583 -2.188 16.729 -0.4521 0.2554 0.0429 + 268LYS HE169972 8.670 -2.257 16.726 -0.7187 -0.0579 -1.1743 + 268LYS HE269973 8.611 -2.102 16.794 0.6162 -0.8093 1.0461 + 268LYS NZ69974 8.563 -2.130 16.601 0.3190 0.0936 0.0019 + 268LYS HZ169975 8.500 -2.047 16.597 -0.8434 -0.7254 0.7222 + 268LYS HZ269976 8.516 -2.203 16.543 2.0992 -1.8977 0.9205 + 268LYS HZ369977 8.649 -2.104 16.548 0.2002 -0.1629 -0.3242 + 268LYS C69978 8.149 -2.502 16.909 -0.2741 -0.4540 -0.0838 + 268LYS O69979 8.160 -2.571 16.810 0.0007 0.1972 0.3956 + 269ILE N69980 8.076 -2.547 17.011 0.0401 -0.0084 0.8285 + 269ILE HN69981 8.088 -2.502 17.099 0.2233 1.1337 0.2416 + 269ILE CA69982 8.011 -2.674 17.018 -0.6540 0.8011 0.1652 + 269ILE HA69983 8.062 -2.745 16.954 -1.8770 0.0607 -0.0230 + 269ILE CB69984 8.017 -2.734 17.168 -0.7798 -1.4296 -0.0178 + 269ILE HB69985 7.969 -2.668 17.243 -0.3633 -2.8796 1.5806 + 269ILE CG269986 7.954 -2.873 17.163 0.0781 -0.3243 0.0145 + 269ILE HG2169987 7.853 -2.871 17.116 0.1706 0.1341 -0.1753 + 269ILE HG2269988 7.942 -2.924 17.261 1.4761 0.8778 0.8509 + 269ILE HG2369989 8.012 -2.937 17.093 0.7904 -1.0685 1.2695 + 269ILE CG169990 8.166 -2.738 17.216 0.3303 -0.1082 -0.7048 + 269ILE HG1169991 8.203 -2.634 17.233 0.4490 -0.0050 -1.5219 + 269ILE HG1269992 8.224 -2.785 17.134 0.0834 -1.1647 -0.2798 + 269ILE CD69993 8.179 -2.829 17.342 -0.0612 -0.6492 -0.2238 + 269ILE HD169994 8.142 -2.790 17.439 0.2248 -0.1421 -0.3097 + 269ILE HD269995 8.287 -2.836 17.370 0.6014 2.0006 -1.7485 + 269ILE HD369996 8.138 -2.930 17.323 -0.3073 -0.1995 -2.4109 + 269ILE C69997 7.872 -2.652 16.968 0.3478 0.4951 -0.0640 + 269ILE O69998 7.826 -2.717 16.868 0.1156 -0.7479 0.0614 + 270ILE N69999 7.787 -2.596 17.056 -0.1961 -0.0917 0.0539 + 270ILE HN70000 7.820 -2.545 17.135 -0.5511 -1.5650 1.2220 + 270ILE CA70001 7.636 -2.614 17.043 0.7460 1.0284 -0.0857 + 270ILE HA70002 7.613 -2.718 17.025 0.2048 0.8219 1.6215 + 270ILE CB70003 7.565 -2.586 17.175 0.5969 0.1724 -0.0043 + 270ILE HB70004 7.580 -2.477 17.184 0.2779 0.3084 -1.0105 + 270ILE CG270005 7.415 -2.627 17.163 0.6189 -0.3155 0.5653 + 270ILE HG2170006 7.394 -2.733 17.139 -1.1255 0.1013 0.1335 + 270ILE HG2270007 7.376 -2.548 17.095 2.6078 -0.0006 -0.2790 + 270ILE HG2370008 7.370 -2.610 17.263 -0.2685 0.8604 -0.0071 + 270ILE CG170009 7.634 -2.648 17.292 0.7439 -0.4477 0.0007 + 270ILE HG1170010 7.743 -2.629 17.300 0.6337 -0.5740 4.2088 + 270ILE HG1270011 7.624 -2.758 17.275 -0.9487 -0.3062 -0.1014 + 270ILE CD70012 7.577 -2.605 17.429 -0.2033 -0.1169 -0.8603 + 270ILE HD170013 7.643 -2.650 17.507 0.4751 0.4002 -1.1297 + 270ILE HD270014 7.471 -2.630 17.451 0.2595 -0.3059 1.5260 + 270ILE HD370015 7.587 -2.495 17.446 -1.0541 0.0509 -1.3845 + 270ILE C70016 7.568 -2.540 16.919 -0.4791 -0.3214 -0.1618 + 270ILE O70017 7.513 -2.615 16.837 -0.4652 0.6946 -0.7147 + 271PRO N70018 7.574 -2.409 16.891 0.0049 0.0098 -0.2064 + 271PRO CD70019 7.661 -2.309 16.953 -0.1011 0.5158 -0.4680 + 271PRO HD170020 7.764 -2.332 16.918 -0.0176 3.7225 -2.7029 + 271PRO HD270021 7.647 -2.311 17.063 -2.2805 0.5598 -0.7110 + 271PRO CA70022 7.492 -2.348 16.782 -0.5112 0.3551 -0.6913 + 271PRO HA70023 7.394 -2.393 16.784 1.2470 -3.8467 0.8925 + 271PRO CB70024 7.486 -2.201 16.829 0.3494 0.5742 0.3791 + 271PRO HB170025 7.405 -2.194 16.904 0.4869 -0.6736 0.6654 + 271PRO HB270026 7.452 -2.134 16.748 -0.8600 0.8335 1.0848 + 271PRO CG70027 7.616 -2.178 16.902 -0.2076 -0.1744 0.7513 + 271PRO HG170028 7.692 -2.144 16.828 -1.2939 1.1246 0.1851 + 271PRO HG270029 7.600 -2.107 16.986 -0.0349 0.3199 0.3744 + 271PRO C70030 7.541 -2.365 16.642 -0.0400 0.0902 0.0931 + 271PRO O70031 7.517 -2.275 16.565 -0.2360 -0.1975 0.5247 + 272ARG N70032 7.595 -2.484 16.611 -0.4178 -0.0047 -0.3565 + 272ARG HN70033 7.610 -2.552 16.682 2.0874 2.2442 1.4924 + 272ARG CA70034 7.665 -2.502 16.485 0.3749 0.5855 0.1133 + 272ARG HA70035 7.672 -2.410 16.430 -1.6481 -0.1023 -1.4033 + 272ARG CB70036 7.808 -2.549 16.502 0.7732 0.8055 -0.8457 + 272ARG HB170037 7.858 -2.567 16.404 1.0047 0.3145 -0.6412 + 272ARG HB270038 7.803 -2.644 16.559 5.1292 1.1240 0.4588 + 272ARG CG70039 7.894 -2.451 16.593 0.2074 0.3990 -0.0243 + 272ARG HG170040 7.979 -2.502 16.643 -2.1075 -2.0780 1.6729 + 272ARG HG270041 7.825 -2.418 16.674 1.1698 3.3848 -0.2991 + 272ARG CD70042 7.958 -2.337 16.516 -0.1325 -0.6095 0.3763 + 272ARG HD170043 7.874 -2.286 16.464 1.6977 1.5236 -0.6666 + 272ARG HD270044 8.022 -2.371 16.432 -0.6940 1.3446 -0.9111 + 272ARG NE70045 8.022 -2.233 16.602 -0.1801 -0.0748 0.6282 + 272ARG HE70046 8.005 -2.240 16.700 0.2662 -1.0655 0.6439 + 272ARG CZ70047 8.112 -2.145 16.560 1.1564 0.0807 -0.3106 + 272ARG NH170048 8.142 -2.127 16.434 0.6801 -0.0298 -0.3236 + 272ARG HH1170049 8.082 -2.160 16.361 -0.9186 -2.1383 1.7591 + 272ARG HH1270050 8.210 -2.061 16.403 -0.7776 2.2981 1.0977 + 272ARG NH270051 8.181 -2.071 16.646 0.2180 -0.4523 0.3929 + 272ARG HH2170052 8.147 -2.057 16.739 0.0959 -1.0131 0.4367 + 272ARG HH2270053 8.244 -2.004 16.608 -1.4585 -0.3911 -2.5661 + 272ARG C70054 7.581 -2.591 16.393 -0.1971 -0.3651 -0.4385 + 272ARG O70055 7.515 -2.678 16.439 0.3016 0.1168 0.0722 + 273GLN N70056 7.599 -2.575 16.260 -0.4015 -0.5715 0.2375 + 273GLN HN70057 7.550 -2.640 16.201 -1.8436 -0.7313 1.5432 + 273GLN CA70058 7.665 -2.463 16.190 0.0695 -0.8427 0.1587 + 273GLN HA70059 7.772 -2.470 16.207 -0.0168 -0.5572 0.8270 + 273GLN CB70060 7.647 -2.478 16.035 -0.1320 0.4796 0.0009 + 273GLN HB170061 7.537 -2.475 16.021 -0.5004 -1.0215 2.1115 + 273GLN HB270062 7.676 -2.583 16.015 0.1498 0.4332 0.6279 + 273GLN CG70063 7.706 -2.373 15.940 -0.1837 -0.3318 -0.1974 + 273GLN HG170064 7.807 -2.338 15.969 -0.6762 2.0544 -1.1795 + 273GLN HG270065 7.637 -2.286 15.935 0.8741 0.5410 -0.0017 + 273GLN CD70066 7.724 -2.430 15.804 0.0497 0.0855 0.0002 + 273GLN OE170067 7.703 -2.546 15.781 0.3326 0.1312 0.2583 + 273GLN NE270068 7.793 -2.351 15.716 0.4145 -0.1971 0.5760 + 273GLN HE2170069 7.818 -2.388 15.626 -2.4832 -3.5993 0.9636 + 273GLN HE2270070 7.787 -2.252 15.728 1.5301 -0.1360 0.7730 + 273GLN C70071 7.618 -2.322 16.222 -0.0551 0.2539 -0.1039 + 273GLN O70072 7.499 -2.310 16.226 0.1551 0.7399 0.1588 + 274LEU N70073 7.707 -2.222 16.231 0.7642 -0.1656 -0.1065 + 274LEU HN70074 7.805 -2.242 16.233 1.1452 1.6267 0.7282 + 274LEU CA70075 7.677 -2.086 16.255 -0.2677 -0.2721 0.5735 + 274LEU HA70076 7.575 -2.066 16.283 -0.9718 -1.0836 -1.2629 + 274LEU CB70077 7.760 -2.049 16.386 0.4011 -0.0546 1.2171 + 274LEU HB170078 7.870 -2.054 16.373 0.2253 -1.2717 -0.0376 + 274LEU HB270079 7.721 -2.115 16.466 -2.4490 -0.2642 -0.2208 + 274LEU CG70080 7.731 -1.902 16.442 0.6681 -0.4018 0.1025 + 274LEU HG70081 7.765 -1.834 16.360 -0.2851 0.0767 0.0972 + 274LEU CD170082 7.587 -1.871 16.475 0.3759 -0.8626 -0.4404 + 274LEU HD1170083 7.522 -1.880 16.385 -2.1429 0.5699 1.1146 + 274LEU HD1270084 7.582 -1.766 16.510 -0.4832 -1.0386 -0.0092 + 274LEU HD1370085 7.545 -1.937 16.554 2.2236 0.3815 1.6915 + 274LEU CD270086 7.813 -1.866 16.568 -0.2130 -0.3618 0.1731 + 274LEU HD2170087 7.920 -1.887 16.546 -0.0815 0.1953 0.2668 + 274LEU HD2270088 7.784 -1.921 16.660 -0.2801 1.4581 1.2902 + 274LEU HD2370089 7.812 -1.760 16.603 1.2564 -1.2464 3.2345 + 274LEU C70090 7.704 -2.008 16.122 -0.1603 0.5063 0.0507 + 274LEU OT170091 7.821 -1.967 16.095 -0.3517 0.4062 -0.6874 + 274LEU OT270092 7.606 -1.982 16.049 -0.0188 -0.2385 -0.1413 + 21LEU N70093 1.796 10.459 15.522 -0.4642 -0.0491 -0.3213 + 21LEU HT170094 1.888 10.492 15.487 1.4412 -1.9092 2.5420 + 21LEU HT270095 1.778 10.357 15.513 0.3513 -0.1479 -0.9047 + 21LEU HT370096 1.796 10.479 15.624 -2.0046 1.9982 -0.6413 + 21LEU CA70097 1.682 10.538 15.461 -0.2983 -0.4767 0.4974 + 21LEU HA70098 1.649 10.477 15.379 -3.2755 -0.4644 1.5363 + 21LEU CB70099 1.569 10.570 15.568 -0.4562 0.7857 -0.1904 + 21LEU HB170100 1.489 10.623 15.512 -0.7776 0.5022 -0.0013 + 21LEU HB270101 1.597 10.651 15.640 -1.1186 0.0312 0.9441 + 21LEU CG70102 1.508 10.450 15.643 -0.1732 -0.1265 -0.3528 + 21LEU HG70103 1.586 10.404 15.707 1.9759 2.2385 -1.0840 + 21LEU CD170104 1.394 10.513 15.731 0.2824 -0.4350 -0.6504 + 21LEU HD1170105 1.441 10.586 15.800 1.2959 -1.5049 -0.1804 + 21LEU HD1270106 1.347 10.436 15.795 -3.6131 3.8964 2.4050 + 21LEU HD1370107 1.319 10.573 15.675 -1.0358 -0.4891 1.0023 + 21LEU CD270108 1.444 10.344 15.550 -0.5694 0.0460 0.3827 + 21LEU HD2170109 1.349 10.375 15.502 -0.0645 1.3978 0.1843 + 21LEU HD2270110 1.422 10.257 15.615 -1.4044 -0.9705 -1.2227 + 21LEU HD2370111 1.519 10.304 15.479 -0.9583 -1.0726 0.5864 + 21LEU C70112 1.734 10.667 15.388 0.3199 0.2272 -0.0832 + 21LEU O70113 1.828 10.723 15.434 0.5991 -0.5172 0.0237 + 22GLY N70114 1.685 10.705 15.276 0.7630 0.3399 -0.4714 + 22GLY HN70115 1.605 10.662 15.234 -1.1328 2.0338 1.1949 + 22GLY CA70116 1.745 10.810 15.198 0.4090 -0.5931 0.4798 + 22GLY HA170117 1.716 10.909 15.230 0.0776 0.6236 -3.1047 + 22GLY HA270118 1.697 10.795 15.103 1.6358 0.3454 -0.3087 + 22GLY C70119 1.893 10.809 15.182 -0.0182 -0.2869 0.9850 + 22GLY O70120 1.961 10.709 15.171 0.2151 0.2626 -0.2482 + 23LEU N70121 1.952 10.930 15.186 -0.7482 -0.3953 -0.3235 + 23LEU HN70122 1.902 11.014 15.205 0.7752 0.5061 -0.1975 + 23LEU CA70123 2.088 10.952 15.153 0.0221 -0.2696 0.4168 + 23LEU HA70124 2.119 10.882 15.076 -2.0920 -0.6458 -0.1653 + 23LEU CB70125 2.097 11.097 15.085 0.4829 0.0301 0.5841 + 23LEU HB170126 2.202 11.132 15.076 -0.1676 1.8490 -0.3001 + 23LEU HB270127 2.044 11.168 15.153 -1.2146 -0.0336 -0.6102 + 23LEU CG70128 2.025 11.105 14.946 0.0143 -0.8218 0.0971 + 23LEU HG70129 1.920 11.072 14.960 -0.1020 -0.5653 -0.1910 + 23LEU CD170130 2.000 11.253 14.913 0.0324 -0.3353 -0.3001 + 23LEU HD1170131 2.076 11.326 14.949 -1.4956 1.0165 0.3262 + 23LEU HD1270132 1.901 11.287 14.950 0.0200 -1.8714 1.1676 + 23LEU HD1370133 1.997 11.268 14.802 -0.2212 4.8672 0.1231 + 23LEU CD270134 2.090 11.026 14.834 0.5319 0.3798 -0.3190 + 23LEU HD2170135 2.111 10.920 14.861 -2.2486 0.1598 1.3249 + 23LEU HD2270136 2.194 11.057 14.811 0.1832 0.4325 -2.0296 + 23LEU HD2370137 2.026 11.029 14.743 0.2517 -0.8949 -0.1850 + 23LEU C70138 2.189 10.930 15.259 -0.3205 0.1913 -0.4892 + 23LEU O70139 2.182 10.982 15.368 0.3451 0.2503 0.4002 + 24GLU N70140 2.300 10.858 15.225 0.4344 -0.4942 0.5989 + 24GLU HN70141 2.303 10.817 15.134 0.0499 1.6154 -0.4180 + 24GLU CA70142 2.412 10.830 15.316 0.0268 0.1366 -0.1222 + 24GLU HA70143 2.377 10.808 15.415 -1.0500 0.4825 -0.4190 + 24GLU CB70144 2.491 10.697 15.277 -0.1553 -0.0453 0.2836 + 24GLU HB170145 2.578 10.675 15.342 1.1574 -1.5017 -1.8234 + 24GLU HB270146 2.535 10.721 15.178 -0.1294 -2.4720 -0.3649 + 24GLU CG70147 2.401 10.572 15.276 0.3285 0.4995 -0.0064 + 24GLU HG170148 2.328 10.586 15.194 1.2164 1.0962 -0.7240 + 24GLU HG270149 2.348 10.563 15.373 -0.8179 0.5689 -0.6195 + 24GLU CD70150 2.488 10.451 15.237 -0.3278 0.6234 -0.5497 + 24GLU OE170151 2.453 10.332 15.246 0.6130 -0.4666 -0.0186 + 24GLU OE270152 2.608 10.476 15.206 0.2119 -0.2044 0.5035 + 24GLU C70153 2.506 10.948 15.321 -0.1878 -0.4297 0.3873 + 24GLU O70154 2.592 10.964 15.233 -0.0027 0.2052 -0.3635 + 25ASP N70155 2.505 11.039 15.422 -0.3674 0.1243 0.6716 + 25ASP HN70156 2.439 11.025 15.495 -2.9126 2.5241 -0.9822 + 25ASP CA70157 2.584 11.157 15.421 -0.3621 0.1686 0.0322 + 25ASP HA70158 2.623 11.184 15.323 2.9850 -0.0867 1.1594 + 25ASP CB70159 2.506 11.271 15.478 -0.1956 0.1211 -0.5897 + 25ASP HB170160 2.463 11.231 15.572 0.3205 -4.4780 -2.0939 + 25ASP HB270161 2.423 11.310 15.414 0.7131 1.6301 -0.9201 + 25ASP CG70162 2.578 11.404 15.506 -0.7341 -0.4904 -0.3872 + 25ASP OD170163 2.689 11.423 15.451 0.7621 0.0658 -0.3494 + 25ASP OD270164 2.524 11.490 15.577 0.1648 0.4726 -0.3262 + 25ASP C70165 2.708 11.130 15.499 -0.1720 0.4625 -0.5055 + 25ASP O70166 2.700 11.109 15.623 -0.0690 -0.1293 0.1089 + 26LEU N70167 2.832 11.125 15.441 0.2470 -0.5338 0.2764 + 26LEU HN70168 2.839 11.141 15.343 1.6415 0.4427 0.4953 + 26LEU CA70169 2.955 11.078 15.500 -0.0744 -0.2930 0.2355 + 26LEU HA70170 2.944 10.977 15.537 2.3440 -1.0428 -0.9360 + 26LEU CB70171 3.081 11.062 15.402 0.0281 -0.3048 -0.4075 + 26LEU HB170172 3.103 11.158 15.351 -1.2123 0.0707 -0.2720 + 26LEU HB270173 3.059 10.995 15.315 1.4938 -2.2985 0.6681 + 26LEU CG70174 3.212 11.007 15.471 0.2289 -0.3840 -0.2185 + 26LEU HG70175 3.228 11.064 15.565 1.2623 -0.1914 -0.4897 + 26LEU CD170176 3.203 10.857 15.502 0.9072 0.7100 -0.4511 + 26LEU HD1170177 3.301 10.832 15.550 0.5026 -0.1196 -0.0443 + 26LEU HD1270178 3.198 10.807 15.403 0.3117 -2.0692 0.9092 + 26LEU HD1370179 3.116 10.832 15.566 0.9418 2.2242 0.2313 + 26LEU CD270180 3.331 11.030 15.368 0.4160 -0.7833 0.0206 + 26LEU HD2170181 3.422 10.974 15.399 -0.2427 -1.9520 -0.1143 + 26LEU HD2270182 3.346 11.140 15.358 -2.5459 -0.4482 -1.8800 + 26LEU HD2370183 3.303 10.997 15.266 2.2059 1.6757 -1.4004 + 26LEU C70184 2.980 11.159 15.627 -0.1163 -0.0553 0.4963 + 26LEU O70185 3.022 11.108 15.729 -0.0879 -0.4465 -0.9671 + 27LEU N70186 2.950 11.292 15.619 -0.4608 -0.2822 -0.6195 + 27LEU HN70187 2.906 11.329 15.538 -2.0445 2.3862 1.3238 + 27LEU CA70188 2.966 11.389 15.725 0.2043 -0.0913 0.6655 + 27LEU HA70189 3.067 11.377 15.762 0.5001 -0.3092 -0.1992 + 27LEU CB70190 2.945 11.537 15.676 -0.0487 0.1250 -0.1801 + 27LEU HB170191 2.864 11.534 15.600 0.7802 -2.7550 -1.0838 + 27LEU HB270192 3.039 11.564 15.623 -0.1630 2.0464 0.4807 + 27LEU CG70193 2.926 11.644 15.790 0.1197 -0.1831 0.2016 + 27LEU HG70194 2.837 11.630 15.855 0.3845 1.1203 0.8798 + 27LEU CD170195 3.042 11.655 15.888 -0.2340 -0.0661 -0.4420 + 27LEU HD1170196 3.131 11.702 15.841 0.2464 -2.1046 -1.7130 + 27LEU HD1270197 3.072 11.553 15.921 0.7134 0.3555 0.0474 + 27LEU HD1370198 3.018 11.714 15.979 -2.4944 0.8703 -1.5835 + 27LEU CD270199 2.903 11.773 15.712 -0.2587 -0.1284 -0.1049 + 27LEU HD2170200 2.996 11.800 15.657 -0.0717 0.6389 0.5763 + 27LEU HD2270201 2.889 11.860 15.779 -1.8389 -1.7222 1.7637 + 27LEU HD2370202 2.808 11.777 15.654 -0.7151 2.5567 0.6974 + 27LEU C70203 2.874 11.364 15.846 -0.2362 0.1544 0.5114 + 27LEU O70204 2.926 11.355 15.958 -0.1963 0.4575 0.0456 + 28SER N70205 2.742 11.330 15.821 -0.8818 -0.0739 0.3732 + 28SER HN70206 2.702 11.340 15.730 -0.4391 1.6242 0.3357 + 28SER CA70207 2.650 11.290 15.923 0.3720 0.3640 0.0670 + 28SER HA70208 2.658 11.375 15.989 0.0863 2.4181 -2.4289 + 28SER CB70209 2.511 11.272 15.868 0.1185 0.5418 0.3634 + 28SER HB170210 2.443 11.221 15.940 1.8820 -0.8465 1.1288 + 28SER HB270211 2.514 11.201 15.783 -0.8397 -0.6258 1.2617 + 28SER OG70212 2.461 11.400 15.832 -0.3869 0.1151 0.6964 + 28SER HG170213 2.497 11.429 15.748 -1.2852 0.9905 0.5924 + 28SER C70214 2.698 11.159 15.990 0.1537 -0.5858 0.2596 + 28SER O70215 2.706 11.155 16.113 0.5538 -0.6326 -0.0189 + 29LEU N70216 2.750 11.064 15.910 0.0322 0.4359 -0.0966 + 29LEU HN70217 2.748 11.076 15.811 1.7826 0.3859 -0.1737 + 29LEU CA70218 2.792 10.940 15.965 0.3442 -0.1692 0.5182 + 29LEU HA70219 2.719 10.917 16.041 -0.7380 2.1821 0.2751 + 29LEU CB70220 2.807 10.837 15.850 -0.3052 -0.4180 -0.3305 + 29LEU HB170221 2.848 10.742 15.891 0.9329 0.4677 0.5355 + 29LEU HB270222 2.886 10.871 15.780 -1.6186 1.5437 -0.9471 + 29LEU CG70223 2.677 10.794 15.774 -0.0051 -0.2375 0.2681 + 29LEU HG70224 2.641 10.886 15.722 -1.4000 0.3185 2.0917 + 29LEU CD170225 2.716 10.697 15.662 0.6669 -0.2166 0.3921 + 29LEU HD1170226 2.635 10.692 15.587 0.9128 2.5083 -0.1657 + 29LEU HD1270227 2.742 10.598 15.706 0.6553 -0.2961 0.2220 + 29LEU HD1370228 2.808 10.734 15.612 0.7372 -1.2169 -0.2516 + 29LEU CD270229 2.564 10.737 15.860 0.4441 0.3825 -0.4502 + 29LEU HD2170230 2.592 10.639 15.904 -1.0405 0.8830 1.7807 + 29LEU HD2270231 2.485 10.711 15.787 -0.4819 2.8693 -0.4572 + 29LEU HD2370232 2.519 10.804 15.937 -0.2756 0.6523 -1.0934 + 29LEU C70233 2.921 10.942 16.053 0.5725 -0.5422 -0.1117 + 29LEU O70234 2.938 10.864 16.147 -0.2931 -0.0359 -0.3576 + 30THR N70235 3.008 11.030 16.015 -0.2484 -0.5068 -0.4931 + 30THR HN70236 2.999 11.069 15.924 0.3041 -0.6155 -0.5996 + 30THR CA70237 3.129 11.066 16.074 0.2556 -0.0947 -0.2616 + 30THR HA70238 3.177 10.971 16.093 -2.4424 -1.7667 -1.0840 + 30THR CB70239 3.225 11.157 15.985 -0.5494 -0.0889 -0.1022 + 30THR HB70240 3.175 11.254 15.964 0.9473 0.6582 -0.3039 + 30THR OG170241 3.258 11.100 15.861 0.0217 -0.0258 0.4515 + 30THR HG170242 3.172 11.106 15.817 -0.8391 -2.2335 1.6586 + 30THR CG270243 3.359 11.192 16.054 0.1384 -0.2108 -0.8078 + 30THR HG2170244 3.440 11.230 15.988 1.0424 -1.2190 -0.3196 + 30THR HG2270245 3.423 11.122 16.113 2.1181 1.0309 -1.3976 + 30THR HG2370246 3.330 11.278 16.118 1.8529 -0.4357 0.3405 + 30THR C70247 3.109 11.143 16.200 -0.5018 -0.0518 -0.2404 + 30THR O70248 3.169 11.109 16.301 -0.4885 0.2127 -0.2213 + 31VAL N70249 3.014 11.234 16.198 -0.4867 -0.6079 -0.3531 + 31VAL HN70250 2.968 11.269 16.116 -0.3326 -0.4294 -0.3663 + 31VAL CA70251 2.970 11.301 16.329 0.6070 0.3453 0.5554 + 31VAL HA70252 3.057 11.348 16.372 0.3442 2.3178 -0.8974 + 31VAL CB70253 2.879 11.423 16.288 0.6419 -0.1554 -0.3708 + 31VAL HB70254 2.798 11.388 16.221 0.0787 -1.4300 0.9169 + 31VAL CG170255 2.807 11.500 16.410 0.4910 -0.6954 -0.2405 + 31VAL HG1170256 2.883 11.533 16.484 0.9533 -2.4248 0.0981 + 31VAL HG1270257 2.722 11.450 16.462 -1.4780 1.2319 -1.4292 + 31VAL HG1370258 2.755 11.587 16.364 0.1762 -0.4979 0.4789 + 31VAL CG270259 2.974 11.523 16.217 0.5140 -0.2841 0.7209 + 31VAL HG2170260 3.035 11.581 16.290 -1.1916 1.6331 0.6996 + 31VAL HG2270261 2.914 11.599 16.163 -0.0481 -1.2333 -0.0328 + 31VAL HG2370262 3.046 11.469 16.152 0.5993 0.2337 0.3889 + 31VAL C70263 2.900 11.213 16.425 0.9794 0.4155 0.6672 + 31VAL O70264 2.933 11.221 16.546 -0.1168 0.4543 0.0835 + 32TRP N70265 2.804 11.125 16.374 0.3223 -0.4474 0.8323 + 32TRP HN70266 2.757 11.135 16.287 0.5984 2.1173 0.9111 + 32TRP CA70267 2.738 11.022 16.455 0.4978 -0.2997 -0.6913 + 32TRP HA70268 2.691 11.079 16.534 1.2320 -0.8696 0.1843 + 32TRP CB70269 2.645 10.938 16.369 0.0632 0.0976 -0.1362 + 32TRP HB170270 2.635 10.838 16.415 -1.6020 0.0836 -0.4781 + 32TRP HB270271 2.688 10.916 16.269 -0.3161 -0.7209 -0.1251 + 32TRP CG70272 2.512 11.005 16.352 0.2595 -0.5240 0.2918 + 32TRP CD170273 2.444 11.027 16.233 -0.4413 -0.1140 0.2915 + 32TRP HD170274 2.478 11.020 16.131 -1.8660 -2.5153 -0.0893 + 32TRP NE170275 2.322 11.092 16.257 -0.6689 0.1480 0.4631 + 32TRP HE170276 2.251 11.121 16.197 0.5624 -1.2978 -1.8476 + 32TRP CE270277 2.312 11.106 16.394 -0.1113 0.7307 0.0912 + 32TRP CD270278 2.426 11.049 16.454 0.8292 0.0239 -0.7375 + 32TRP CE370279 2.426 11.050 16.598 -0.0018 -0.5681 0.2959 + 32TRP HE370280 2.510 11.004 16.649 0.8220 -0.8537 -1.2547 + 32TRP CZ370281 2.317 11.105 16.668 -0.5850 -0.3060 0.2941 + 32TRP HZ370282 2.311 11.095 16.775 -0.0778 -0.6898 0.2895 + 32TRP CZ270283 2.200 11.148 16.459 -0.4033 -0.5232 -0.4798 + 32TRP HZ270284 2.113 11.187 16.408 0.4837 2.3288 0.0042 + 32TRP CH270285 2.201 11.141 16.598 1.0211 0.1696 0.8207 + 32TRP HH270286 2.121 11.182 16.657 -1.6203 -0.3195 -2.1321 + 32TRP C70287 2.843 10.935 16.520 -0.0265 -0.4188 0.1472 + 32TRP O70288 2.841 10.908 16.639 0.3150 -0.1883 -0.0638 + 33ARG N70289 2.944 10.891 16.445 0.0195 -0.4013 0.6042 + 33ARG HN70290 2.940 10.907 16.347 2.0832 0.7333 0.6402 + 33ARG CA70291 3.050 10.801 16.489 0.5595 -0.3546 0.0784 + 33ARG HA70292 3.013 10.710 16.534 1.5085 -0.6447 0.2939 + 33ARG CB70293 3.127 10.757 16.359 -0.2515 0.1703 -0.4015 + 33ARG HB170294 3.167 10.841 16.298 1.5894 1.1412 2.0122 + 33ARG HB270295 3.054 10.714 16.287 -0.6280 1.3730 -0.7690 + 33ARG CG70296 3.248 10.668 16.381 0.4765 -0.1083 -0.0631 + 33ARG HG170297 3.306 10.701 16.470 0.3729 -0.3063 0.0806 + 33ARG HG270298 3.317 10.676 16.295 1.9606 -2.4809 0.7914 + 33ARG CD70299 3.206 10.518 16.380 -0.3163 0.1889 0.0303 + 33ARG HD170300 3.181 10.485 16.277 -1.0487 -1.9283 0.8537 + 33ARG HD270301 3.118 10.501 16.445 0.3650 -0.7270 0.7453 + 33ARG NE70302 3.323 10.437 16.424 0.4861 0.2030 0.4399 + 33ARG HE70303 3.411 10.475 16.451 1.5448 -2.1070 0.4196 + 33ARG CZ70304 3.338 10.306 16.431 0.1017 0.4954 0.4133 + 33ARG NH170305 3.444 10.240 16.471 -0.2841 -0.8118 -0.1733 + 33ARG HH1170306 3.531 10.289 16.471 -0.0897 -1.0621 2.3714 + 33ARG HH1270307 3.429 10.141 16.466 1.0738 -1.1004 0.9399 + 33ARG NH270308 3.236 10.229 16.398 0.2286 0.1284 -0.3573 + 33ARG HH2170309 3.151 10.280 16.382 -1.9850 -2.6188 1.6402 + 33ARG HH2270310 3.245 10.132 16.419 -0.8590 0.4318 1.8637 + 33ARG C70311 3.140 10.869 16.586 -0.6979 0.6274 -0.5322 + 33ARG O70312 3.171 10.807 16.691 -0.4813 -0.2195 0.4495 + 34ALA N70313 3.199 10.983 16.556 -0.1296 -0.0506 0.0883 + 34ALA HN70314 3.179 11.040 16.477 1.7949 0.6863 0.0817 + 34ALA CA70315 3.284 11.057 16.652 -0.2916 0.1270 0.4061 + 34ALA HA70316 3.362 10.989 16.684 0.3553 1.1939 1.1591 + 34ALA CB70317 3.340 11.168 16.579 -0.2349 -0.2010 0.3941 + 34ALA HB170318 3.413 11.233 16.633 -1.1945 0.9281 0.3563 + 34ALA HB270319 3.251 11.226 16.549 0.7041 -0.3697 -3.2294 + 34ALA HB370320 3.401 11.138 16.491 1.8887 -1.1870 2.0915 + 34ALA C70321 3.211 11.099 16.782 0.1654 1.0286 0.3006 + 34ALA O70322 3.264 11.089 16.890 0.1132 0.2443 -0.1684 + 35SER N70323 3.083 11.137 16.771 -0.4265 0.7328 -0.3877 + 35SER HN70324 3.049 11.144 16.677 -0.5308 -1.0979 -0.5259 + 35SER CA70325 3.003 11.174 16.884 0.3948 0.1514 -0.2291 + 35SER HA70326 3.057 11.257 16.927 -0.6732 0.8209 -0.1682 + 35SER CB70327 2.860 11.221 16.857 0.3088 0.1570 0.0970 + 35SER HB170328 2.814 11.230 16.957 0.9052 -1.3478 0.5459 + 35SER HB270329 2.799 11.148 16.799 1.0239 0.8921 -1.6578 + 35SER OG70330 2.843 11.343 16.780 -0.0776 -0.0532 -0.4351 + 35SER HG170331 2.869 11.330 16.689 1.1758 0.6684 -0.2171 + 35SER C70332 2.998 11.061 16.997 -0.6747 -0.2651 0.6465 + 35SER O70333 3.019 11.080 17.116 -0.0485 -0.3410 -0.5221 + 36VAL N70334 2.967 10.940 16.947 0.2227 0.5343 0.2055 + 36VAL HN70335 2.942 10.924 16.852 -0.2360 1.5966 0.1334 + 36VAL CA70336 2.984 10.814 17.025 -0.0197 -0.5236 -0.2588 + 36VAL HA70337 2.924 10.826 17.114 1.0554 -0.0376 0.4346 + 36VAL CB70338 2.930 10.697 16.932 -0.2279 0.0769 -0.6970 + 36VAL HB70339 2.970 10.698 16.829 0.3210 -0.0029 -0.4846 + 36VAL CG170340 2.939 10.557 16.999 -0.4405 -0.6010 -0.1627 + 36VAL HG1170341 2.887 10.476 16.943 -1.3978 1.4440 -2.4230 + 36VAL HG1270342 2.891 10.565 17.099 0.1141 2.1041 -0.0323 + 36VAL HG1370343 3.039 10.524 17.035 -1.3980 -2.1573 1.1845 + 36VAL CG270344 2.776 10.724 16.927 0.0734 0.2700 0.2585 + 36VAL HG2170345 2.736 10.725 17.030 0.4890 2.4539 0.4407 + 36VAL HG2270346 2.727 10.647 16.863 1.3249 1.4684 -2.3282 + 36VAL HG2370347 2.743 10.821 16.883 -2.1983 -0.0809 1.0788 + 36VAL C70348 3.124 10.790 17.076 0.2335 0.1226 -0.3439 + 36VAL O70349 3.140 10.756 17.190 -0.3477 -0.3117 -0.1925 + 37ALA N70350 3.225 10.805 16.986 0.3381 0.0151 0.0665 + 37ALA HN70351 3.197 10.818 16.891 0.2095 0.1505 0.1227 + 37ALA CA70352 3.365 10.786 17.019 0.4644 -0.5727 0.4856 + 37ALA HA70353 3.374 10.679 17.033 -1.2799 -0.7469 0.3913 + 37ALA CB70354 3.456 10.811 16.891 0.2458 -0.3369 0.5378 + 37ALA HB170355 3.458 10.915 16.853 -1.9810 -0.2407 0.5354 + 37ALA HB270356 3.423 10.743 16.809 2.7760 0.5467 -1.3575 + 37ALA HB370357 3.565 10.793 16.902 0.3234 -0.8481 -0.8389 + 37ALA C70358 3.420 10.863 17.145 0.1028 -0.0878 0.4007 + 37ALA O70359 3.479 10.812 17.240 0.1540 0.1489 0.1771 + 38GLU N70360 3.388 10.997 17.134 0.1798 0.0606 0.0951 + 38GLU HN70361 3.344 11.032 17.051 0.9425 -0.1597 -0.4113 + 38GLU CA70362 3.414 11.100 17.231 0.4219 -0.3172 -0.0565 + 38GLU HA70363 3.515 11.085 17.269 0.6237 1.7136 0.3821 + 38GLU CB70364 3.414 11.244 17.167 -0.3089 0.1296 -0.2198 + 38GLU HB170365 3.429 11.322 17.245 -0.6729 0.3591 -0.3720 + 38GLU HB270366 3.308 11.260 17.136 -0.5570 1.6052 1.2265 + 38GLU CG70367 3.515 11.242 17.049 -0.4110 -0.0488 -0.2539 + 38GLU HG170368 3.480 11.184 16.961 0.7611 -0.3803 -0.5161 + 38GLU HG270369 3.610 11.196 17.085 0.2072 0.3505 -1.3333 + 38GLU CD70370 3.568 11.375 17.008 0.4888 0.7943 -0.2260 + 38GLU OE170371 3.678 11.374 16.943 0.1672 0.5177 -0.5068 + 38GLU OE270372 3.514 11.481 17.045 -0.1866 -0.3549 -0.5776 + 38GLU C70373 3.323 11.093 17.354 0.0209 -0.3296 -0.7032 + 38GLU O70374 3.365 11.124 17.467 -1.0588 0.1375 0.3924 + 39LEU N70375 3.198 11.050 17.353 -0.0715 0.3556 0.5207 + 39LEU HN70376 3.142 11.029 17.273 1.0224 2.5852 -0.9285 + 39LEU CA70377 3.127 11.020 17.476 -0.3095 0.1767 0.5225 + 39LEU HA70378 3.126 11.118 17.521 -0.7928 0.5759 -0.3480 + 39LEU CB70379 2.989 10.966 17.429 0.2868 -0.4077 -1.0893 + 39LEU HB170380 3.012 10.885 17.357 0.9900 -1.7836 0.6128 + 39LEU HB270381 2.942 11.050 17.373 -2.5496 -1.2791 -0.1761 + 39LEU CG70382 2.877 10.916 17.527 0.1879 0.3182 -0.3387 + 39LEU HG70383 2.868 10.998 17.602 0.2346 0.1138 -0.1055 + 39LEU CD170384 2.744 10.912 17.453 -0.0160 -0.1085 -0.1636 + 39LEU HD1170385 2.663 10.873 17.519 -0.1615 0.6679 0.1241 + 39LEU HD1270386 2.734 10.837 17.371 -1.9684 0.4678 -0.5073 + 39LEU HD1370387 2.707 11.012 17.422 -1.1978 -0.8280 -1.2176 + 39LEU CD270388 2.903 10.780 17.586 0.1155 0.5937 -0.8890 + 39LEU HD2170389 2.815 10.752 17.649 -1.0769 3.0190 -1.3822 + 39LEU HD2270390 2.989 10.788 17.656 -1.3058 -0.6179 1.1386 + 39LEU HD2370391 2.920 10.702 17.509 0.9568 -0.6426 0.4999 + 39LEU C70392 3.192 10.913 17.566 -0.4451 -0.1461 0.6273 + 39LEU O70393 3.200 10.942 17.686 0.4122 0.0687 1.1093 + 40LEU N70394 3.239 10.801 17.502 -0.0786 -0.2429 -0.4748 + 40LEU HN70395 3.225 10.780 17.405 2.0242 -0.6276 -0.7348 + 40LEU CA70396 3.316 10.700 17.573 -0.3218 0.6645 -0.5857 + 40LEU HA70397 3.264 10.675 17.665 -0.2229 -1.1228 -0.9960 + 40LEU CB70398 3.325 10.562 17.491 -0.0187 0.5424 -0.4949 + 40LEU HB170399 3.400 10.493 17.535 -0.9638 -0.2313 -0.0477 + 40LEU HB270400 3.370 10.580 17.391 -1.6753 0.7153 -1.2418 + 40LEU CG70401 3.197 10.488 17.474 -0.6751 0.4789 -0.6875 + 40LEU HG70402 3.129 10.557 17.420 0.7404 -0.5811 -4.0444 + 40LEU CD170403 3.227 10.372 17.376 -0.4527 -0.6009 -0.9512 + 40LEU HD1170404 3.263 10.288 17.439 1.6781 0.2740 -0.8978 + 40LEU HD1270405 3.290 10.402 17.289 -2.4177 -0.6489 -2.4731 + 40LEU HD1370406 3.131 10.343 17.328 -1.3637 0.5933 0.0623 + 40LEU CD270407 3.138 10.431 17.615 0.0996 0.4035 0.3237 + 40LEU HD2170408 3.219 10.391 17.680 2.0737 0.0329 -2.1734 + 40LEU HD2270409 3.062 10.354 17.594 -0.1581 1.1362 -1.6283 + 40LEU HD2370410 3.090 10.516 17.667 0.8228 1.2375 -0.3337 + 40LEU C70411 3.453 10.738 17.628 -0.2032 -0.1349 -0.6258 + 40LEU O70412 3.492 10.708 17.744 -0.3355 -0.3036 -0.1403 + 41GLY N70413 3.524 10.821 17.549 0.5509 0.7867 -0.4200 + 41GLY HN70414 3.476 10.847 17.466 2.6508 2.2859 -1.2360 + 41GLY CA70415 3.636 10.905 17.590 0.5032 0.1045 -0.3959 + 41GLY HA170416 3.666 10.963 17.504 3.8170 -0.8635 -0.0664 + 41GLY HA270417 3.722 10.844 17.617 -0.8566 -2.2511 -1.0856 + 41GLY C70418 3.615 10.995 17.713 -0.1113 0.1575 0.2558 + 41GLY O70419 3.684 10.980 17.814 0.2146 0.1083 -0.0998 + 42THR N70420 3.509 11.076 17.710 0.1981 0.1490 0.1778 + 42THR HN70421 3.441 11.076 17.637 -0.4974 0.5808 0.8147 + 42THR CA70422 3.467 11.160 17.826 0.5332 -0.2919 0.5312 + 42THR HA70423 3.550 11.225 17.851 1.0988 -0.5148 -0.6949 + 42THR CB70424 3.357 11.262 17.795 0.2030 0.5583 -0.1947 + 42THR HB70425 3.265 11.207 17.768 0.9143 -0.8537 0.1419 + 42THR OG170426 3.397 11.339 17.683 0.3640 -0.0359 -0.0496 + 42THR HG170427 3.392 11.280 17.608 0.0982 0.9867 -0.8669 + 42THR CG270428 3.334 11.360 17.906 0.2932 -0.0832 0.5650 + 42THR HG2170429 3.274 11.446 17.871 2.2930 0.9027 -0.6380 + 42THR HG2270430 3.431 11.408 17.931 0.0900 0.2578 0.7078 + 42THR HG2370431 3.311 11.315 18.005 1.7713 -1.7942 0.1893 + 42THR C70432 3.421 11.088 17.951 0.9828 0.3724 -0.0579 + 42THR O70433 3.439 11.130 18.062 -0.0484 0.1563 -0.4960 + 43ALA N70434 3.360 10.968 17.940 -0.1235 -0.5202 -0.3321 + 43ALA HN70435 3.346 10.936 17.846 2.2658 0.4911 -1.1126 + 43ALA CA70436 3.323 10.883 18.051 -0.9891 0.5127 -0.3191 + 43ALA HA70437 3.270 10.939 18.126 1.6737 0.3881 1.8175 + 43ALA CB70438 3.235 10.766 17.999 -0.1277 0.1954 -1.1440 + 43ALA HB170439 3.300 10.704 17.935 -2.5583 -0.8499 -2.7270 + 43ALA HB270440 3.150 10.812 17.944 0.5306 0.3990 -2.0093 + 43ALA HB370441 3.196 10.692 18.072 1.5523 0.5913 0.1982 + 43ALA C70442 3.444 10.823 18.125 -0.1708 -0.3607 0.6868 + 43ALA O70443 3.460 10.829 18.247 -0.1789 0.0041 -0.3660 + 44VAL N70444 3.543 10.765 18.054 0.7155 0.0804 -0.2584 + 44VAL HN70445 3.533 10.759 17.955 -3.3076 -2.1080 0.0760 + 44VAL CA70446 3.669 10.726 18.112 0.1887 0.2446 -0.4635 + 44VAL HA70447 3.653 10.655 18.192 0.1799 0.0954 -0.5984 + 44VAL CB70448 3.740 10.643 18.009 -0.6055 -0.2854 -0.2186 + 44VAL HB70449 3.740 10.693 17.910 -0.3314 0.4597 0.1561 + 44VAL CG170450 3.878 10.603 18.052 0.1774 0.8511 -0.3728 + 44VAL HG1170451 3.871 10.548 18.149 3.8230 -0.6198 -0.7481 + 44VAL HG1270452 3.949 10.687 18.067 0.8051 0.6005 -1.7791 + 44VAL HG1370453 3.929 10.539 17.976 1.8954 0.3054 1.1607 + 44VAL CG270454 3.661 10.514 17.979 0.2475 -0.9635 -0.9474 + 44VAL HG2170455 3.646 10.461 18.076 -1.2747 2.1714 0.6939 + 44VAL HG2270456 3.725 10.443 17.923 1.7867 -1.3704 1.2048 + 44VAL HG2370457 3.563 10.519 17.928 -0.1266 -0.7173 -0.2244 + 44VAL C70458 3.749 10.843 18.176 0.8885 -0.0850 -0.2732 + 44VAL O70459 3.788 10.831 18.291 0.2531 -0.3205 0.6325 + 45LEU N70460 3.759 10.955 18.097 -0.1494 -0.3381 0.1353 + 45LEU HN70461 3.720 10.958 18.006 0.1125 -1.7612 -0.0444 + 45LEU CA70462 3.830 11.069 18.149 -0.6615 0.1663 -0.0415 + 45LEU HA70463 3.928 11.030 18.172 -0.5622 0.7501 0.5599 + 45LEU CB70464 3.840 11.175 18.031 0.0318 0.6946 0.0688 + 45LEU HB170465 3.735 11.197 18.000 -0.0892 2.2435 1.4194 + 45LEU HB270466 3.885 11.119 17.947 -3.5258 1.5074 -2.5998 + 45LEU CG70467 3.903 11.310 18.054 -0.0787 -0.2658 0.5826 + 45LEU HG70468 3.846 11.378 18.121 0.0979 -0.1670 0.6349 + 45LEU CD170469 4.045 11.296 18.109 -0.0279 0.2347 0.3475 + 45LEU HD1170470 4.109 11.238 18.038 -0.6755 -2.4096 1.7936 + 45LEU HD1270471 4.044 11.233 18.201 2.5815 -0.3050 0.0982 + 45LEU HD1370472 4.091 11.395 18.128 -1.4986 1.0203 -0.0308 + 45LEU CD270473 3.915 11.384 17.921 0.2347 0.1503 -0.2288 + 45LEU HD2170474 3.946 11.491 17.920 -2.6395 1.1154 -2.7939 + 45LEU HD2270475 3.820 11.389 17.864 0.7084 -0.6068 -1.1093 + 45LEU HD2370476 3.989 11.330 17.857 1.2238 0.9677 0.1933 + 45LEU C70477 3.769 11.135 18.273 0.3478 -0.3845 -0.0119 + 45LEU O70478 3.841 11.159 18.369 -0.2336 -1.5435 0.1605 + 46VAL N70479 3.636 11.158 18.271 -0.1419 -0.1774 -0.2203 + 46VAL HN70480 3.579 11.135 18.192 0.8306 -1.4521 -0.5897 + 46VAL CA70481 3.570 11.221 18.383 -0.4066 0.2966 0.4400 + 46VAL HA70482 3.641 11.301 18.399 3.5594 -3.0704 1.6522 + 46VAL CB70483 3.432 11.277 18.359 0.4778 -0.3447 -0.1750 + 46VAL HB70484 3.373 11.203 18.302 1.6914 0.0887 -2.0567 + 46VAL CG170485 3.354 11.321 18.488 0.4250 -0.4151 -0.4373 + 46VAL HG1170486 3.412 11.398 18.543 -0.6740 1.9993 -2.4203 + 46VAL HG1270487 3.327 11.232 18.547 3.2092 0.9449 3.2478 + 46VAL HG1370488 3.260 11.374 18.458 0.7920 -0.5856 -1.9987 + 46VAL CG270489 3.440 11.394 18.261 0.7319 0.2377 1.3633 + 46VAL HG2170490 3.511 11.473 18.294 -0.4142 1.8939 0.0756 + 46VAL HG2270491 3.345 11.449 18.244 0.5137 0.1497 2.2478 + 46VAL HG2370492 3.471 11.354 18.162 2.4802 -4.8347 3.6424 + 46VAL C70493 3.591 11.143 18.514 -0.2797 0.4623 -0.2218 + 46VAL O70494 3.607 11.198 18.623 0.4927 -0.0217 0.4542 + 47PHE N70495 3.585 11.006 18.501 -0.1381 0.5537 -0.2103 + 47PHE HN70496 3.576 10.966 18.410 0.3814 1.2810 -0.5926 + 47PHE CA70497 3.608 10.905 18.613 -0.5745 -0.0772 -0.2120 + 47PHE HA70498 3.542 10.948 18.688 1.1418 1.9754 0.2131 + 47PHE CB70499 3.580 10.759 18.552 0.4666 0.6121 0.1821 + 47PHE HB170500 3.644 10.739 18.463 0.0782 1.0434 -0.2019 + 47PHE HB270501 3.474 10.750 18.520 0.4857 1.9422 -0.3057 + 47PHE CG70502 3.618 10.639 18.646 -0.1715 -0.0445 -0.8519 + 47PHE CD170503 3.743 10.589 18.652 0.2823 -0.5563 -0.0501 + 47PHE HD170504 3.818 10.622 18.581 0.4120 -1.1814 -0.2081 + 47PHE CE170505 3.773 10.477 18.729 -0.0385 0.3310 0.1663 + 47PHE HE170506 3.871 10.432 18.735 0.6464 1.3451 -2.3037 + 47PHE CZ70507 3.681 10.413 18.808 0.9331 -0.3585 0.0805 + 47PHE HZ70508 3.713 10.326 18.864 0.2669 -0.7443 -0.1295 + 47PHE CD270509 3.522 10.580 18.725 1.0049 0.1142 -0.8443 + 47PHE HD270510 3.423 10.624 18.725 1.0747 0.2943 0.1485 + 47PHE CE270511 3.547 10.462 18.808 -0.6470 -0.6110 0.6224 + 47PHE HE270512 3.475 10.413 18.871 0.7910 -0.8983 2.1032 + 47PHE C70513 3.750 10.919 18.668 -0.5552 0.2834 -0.0919 + 47PHE O70514 3.785 10.907 18.786 0.4246 -0.0312 -0.0657 + 48ALA N70515 3.841 10.934 18.571 0.2021 0.5219 0.2036 + 48ALA HN70516 3.800 10.940 18.480 0.4858 -0.6530 -0.0192 + 48ALA CA70517 3.987 10.923 18.580 1.1426 0.1804 -0.2148 + 48ALA HA70518 4.015 10.834 18.634 -1.5174 -0.4117 0.3354 + 48ALA CB70519 4.050 10.928 18.440 -0.0041 0.0791 -0.2528 + 48ALA HB170520 4.160 10.915 18.433 -0.0397 0.5701 -3.8549 + 48ALA HB270521 4.034 11.022 18.382 0.6981 2.1426 2.6886 + 48ALA HB370522 4.009 10.846 18.376 4.1514 -0.6296 -2.3388 + 48ALA C70523 4.051 11.047 18.653 0.2544 0.5368 -0.4349 + 48ALA O70524 4.126 11.034 18.749 0.6659 0.2093 0.8009 + 49LEU N70525 4.009 11.165 18.618 -0.2282 -0.1421 0.7600 + 49LEU HN70526 3.954 11.171 18.535 1.0449 -0.0545 -0.1001 + 49LEU CA70527 4.037 11.288 18.686 0.2293 -0.0479 0.3667 + 49LEU HA70528 4.144 11.301 18.687 0.5983 -2.5566 1.2912 + 49LEU CB70529 3.972 11.406 18.615 0.1826 -0.3673 -0.3496 + 49LEU HB170530 4.001 11.502 18.663 0.7074 0.2406 -1.8396 + 49LEU HB270531 3.864 11.382 18.621 -0.1479 1.0359 -0.3413 + 49LEU CG70532 4.027 11.413 18.469 0.3874 -0.1016 0.0405 + 49LEU HG70533 4.017 11.316 18.416 -2.3647 0.3218 -0.3516 + 49LEU CD170534 3.948 11.515 18.395 -0.0253 1.0956 0.3214 + 49LEU HD1170535 3.838 11.502 18.398 0.2162 -1.6954 -0.3741 + 49LEU HD1270536 3.988 11.503 18.292 1.3499 -0.4386 0.9980 + 49LEU HD1370537 3.975 11.619 18.426 -1.5915 1.2972 1.0814 + 49LEU CD270538 4.181 11.438 18.463 0.4115 0.0868 -0.3897 + 49LEU HD2170539 4.235 11.345 18.492 -1.3672 -0.9047 -0.1151 + 49LEU HD2270540 4.208 11.515 18.538 -0.3982 1.3933 -1.4088 + 49LEU HD2370541 4.207 11.467 18.359 1.0699 -0.1723 -0.3019 + 49LEU C70542 4.007 11.295 18.833 -0.3952 0.2419 -0.2852 + 49LEU O70543 4.099 11.328 18.906 0.4557 -0.4469 -0.5171 + 50ASP N70544 3.889 11.257 18.888 0.5854 -0.4949 0.4080 + 50ASP HN70545 3.811 11.227 18.833 0.9136 0.2265 -0.4732 + 50ASP CA70546 3.884 11.243 19.034 0.0556 -0.4494 0.4405 + 50ASP HA70547 3.922 11.330 19.086 -0.0116 -0.6652 0.8575 + 50ASP CB70548 3.734 11.222 19.077 0.2054 -0.5755 0.2980 + 50ASP HB170549 3.729 11.224 19.188 -1.3155 0.3706 0.2339 + 50ASP HB270550 3.681 11.128 19.053 0.5319 -0.9195 0.8892 + 50ASP CG70551 3.656 11.346 19.036 -0.6917 -0.0465 0.2730 + 50ASP OD170552 3.538 11.328 18.996 -0.3739 0.2862 0.4585 + 50ASP OD270553 3.699 11.456 19.075 -0.3509 0.3123 0.0807 + 50ASP C70554 3.967 11.133 19.096 0.0116 0.3931 -0.0664 + 50ASP O70555 4.027 11.149 19.197 -0.6041 0.0023 0.0676 + 51THR N70556 3.968 11.013 19.031 -0.0770 -0.0778 0.9016 + 51THR HN70557 3.903 11.005 18.957 0.2160 1.3685 0.4648 + 51THR CA70558 4.052 10.898 19.065 -0.1702 -0.2719 -0.2539 + 51THR HA70559 4.028 10.870 19.167 -2.7614 -0.7832 -0.9347 + 51THR CB70560 4.037 10.786 18.968 -0.1890 -0.0287 -0.9461 + 51THR HB70561 4.074 10.822 18.870 2.4050 -2.9095 -1.1656 + 51THR OG170562 3.899 10.741 18.964 -0.6419 0.0327 0.7159 + 51THR HG170563 3.839 10.800 18.917 -0.8956 0.0383 1.0434 + 51THR CG270564 4.120 10.658 19.003 -0.2329 0.1936 -0.6309 + 51THR HG2170565 4.066 10.616 19.091 -1.1348 0.3448 -1.0970 + 51THR HG2270566 4.227 10.679 19.023 -0.1927 0.0653 -0.7117 + 51THR HG2370567 4.124 10.581 18.923 -1.1676 -0.5659 0.0360 + 51THR C70568 4.201 10.942 19.079 0.1888 0.8643 0.1807 + 51THR O70569 4.260 10.930 19.181 0.3031 -0.2180 -0.2107 + 52ILE N70570 4.258 11.001 18.978 -0.7152 -0.3245 -0.5065 + 52ILE HN70571 4.210 11.021 18.893 0.4375 -0.1874 -1.1494 + 52ILE CA70572 4.406 11.043 18.983 0.6002 0.3019 -0.4365 + 52ILE HA70573 4.470 10.958 18.998 -0.3870 -0.6358 -1.2884 + 52ILE CB70574 4.458 11.090 18.846 0.2796 -0.3017 -0.4107 + 52ILE HB70575 4.391 11.168 18.803 -0.4289 -0.6554 0.0511 + 52ILE CG270576 4.599 11.154 18.859 -0.4420 -0.3305 0.3378 + 52ILE HG2170577 4.656 11.158 18.764 -0.6302 -1.4083 0.1690 + 52ILE HG2270578 4.666 11.081 18.909 -0.8790 -1.5112 -0.7415 + 52ILE HG2370579 4.610 11.243 18.924 -0.7414 -0.6761 0.8744 + 52ILE CG170580 4.460 10.965 18.745 -0.2501 0.0880 0.3068 + 52ILE HG1170581 4.366 10.906 18.753 0.0778 -0.6176 -0.8695 + 52ILE HG1270582 4.552 10.908 18.770 0.8885 1.7440 0.1061 + 52ILE CD70583 4.460 11.025 18.602 -0.4150 -0.2589 0.2204 + 52ILE HD170584 4.365 11.071 18.567 0.4520 0.1436 -1.7500 + 52ILE HD270585 4.505 10.967 18.519 -0.3157 1.1582 -0.7458 + 52ILE HD370586 4.517 11.120 18.598 -2.7728 1.2250 -0.3960 + 52ILE C70587 4.437 11.150 19.087 0.5636 0.5492 -0.1965 + 52ILE O70588 4.530 11.146 19.168 -1.2922 -0.2413 -0.7143 + 53VAL N70589 4.358 11.261 19.086 -0.1595 0.7982 0.3985 + 53VAL HN70590 4.282 11.274 19.023 0.0183 3.5148 0.6361 + 53VAL CA70591 4.371 11.377 19.178 -0.5509 0.8184 0.5970 + 53VAL HA70592 4.474 11.409 19.176 0.5900 -2.3883 -2.4004 + 53VAL CB70593 4.264 11.479 19.151 -0.7326 -0.3449 -0.6059 + 53VAL HB70594 4.165 11.430 19.157 -0.8768 0.0657 0.7115 + 53VAL CG170595 4.263 11.597 19.253 0.2212 0.1008 -0.2020 + 53VAL HG1170596 4.364 11.633 19.283 0.0930 -1.4486 2.3655 + 53VAL HG1270597 4.207 11.575 19.347 -2.9043 2.4216 -1.3371 + 53VAL HG1370598 4.209 11.678 19.200 2.0446 0.1476 -2.0945 + 53VAL CG270599 4.277 11.541 19.017 -0.1820 0.6845 0.5980 + 53VAL HG2170600 4.358 11.612 18.990 1.6197 -0.2956 3.0917 + 53VAL HG2270601 4.186 11.602 18.998 0.0434 0.6909 -0.5561 + 53VAL HG2370602 4.291 11.461 18.941 -0.2659 0.8326 0.4243 + 53VAL C70603 4.360 11.334 19.323 0.4073 0.1399 0.2013 + 53VAL O70604 4.437 11.377 19.407 -0.1356 -0.1582 -0.1401 + 54ILE N70605 4.256 11.256 19.364 -0.0342 0.4589 -0.0087 + 54ILE HN70606 4.187 11.226 19.298 -0.9559 1.1806 0.5995 + 54ILE CA70607 4.242 11.206 19.496 -0.4971 -0.9507 -0.0675 + 54ILE HA70608 4.252 11.291 19.562 -0.0460 -1.0393 -0.0198 + 54ILE CB70609 4.104 11.143 19.517 -0.1724 -0.6834 0.4943 + 54ILE HB70610 4.092 11.054 19.452 1.3134 -1.1705 0.8527 + 54ILE CG270611 4.086 11.106 19.666 -0.2585 0.1083 -0.2663 + 54ILE HG2170612 4.145 11.171 19.735 0.6904 -0.0803 -0.8760 + 54ILE HG2270613 4.107 10.997 19.671 -0.3201 0.0899 -0.3915 + 54ILE HG2370614 3.977 11.101 19.685 -0.1575 -0.3779 0.1945 + 54ILE CG170615 3.989 11.242 19.485 -0.7564 0.0310 0.0226 + 54ILE HG1170616 3.889 11.194 19.491 -0.1651 -1.2097 0.1382 + 54ILE HG1270617 3.998 11.275 19.379 -0.8016 0.1015 0.0398 + 54ILE CD70618 4.000 11.371 19.568 0.9086 -0.1033 -0.1210 + 54ILE HD170619 4.076 11.435 19.518 0.6260 1.2822 1.1463 + 54ILE HD270620 4.023 11.363 19.676 -0.4454 3.0321 0.4976 + 54ILE HD370621 3.905 11.425 19.553 -0.3919 -1.6254 2.0791 + 54ILE C70622 4.351 11.119 19.542 -0.5446 0.1043 -0.3543 + 54ILE O70623 4.380 11.109 19.661 -0.2867 0.4215 0.4406 + 55SER N70624 4.409 11.035 19.449 -0.0336 -0.0212 0.0640 + 55SER HN70625 4.395 11.043 19.350 2.8815 -0.0444 -0.4552 + 55SER CA70626 4.506 10.932 19.491 -0.6732 0.8452 -0.1663 + 55SER HA70627 4.483 10.913 19.595 3.0701 -0.7872 0.5158 + 55SER CB70628 4.488 10.803 19.393 0.5781 0.5343 0.4706 + 55SER HB170629 4.389 10.757 19.419 -0.1026 1.5547 -0.2581 + 55SER HB270630 4.565 10.724 19.403 -0.7357 -0.8809 -0.0441 + 55SER OG70631 4.487 10.843 19.261 0.2066 0.1374 0.6837 + 55SER HG170632 4.405 10.892 19.249 -0.3034 -0.2376 2.4250 + 55SER C70633 4.655 10.958 19.481 -0.1127 -0.3425 0.3586 + 55SER O70634 4.747 10.870 19.496 0.4663 0.5306 0.2857 + 56THR N70635 4.689 11.082 19.450 -0.5722 -0.8621 0.2383 + 56THR HN70636 4.606 11.133 19.428 -0.9085 -1.0540 1.0355 + 56THR CA70637 4.823 11.128 19.428 0.0996 -0.2714 -0.6640 + 56THR HA70638 4.891 11.054 19.469 -0.9752 -1.8786 -1.6664 + 56THR CB70639 4.866 11.141 19.280 0.0412 0.1710 -0.8419 + 56THR HB70640 4.975 11.160 19.275 0.4861 -2.1994 -1.4652 + 56THR OG170641 4.791 11.247 19.222 0.4863 0.7396 -0.3979 + 56THR HG170642 4.709 11.205 19.196 -0.5535 0.7524 2.4923 + 56THR CG270643 4.844 11.013 19.195 0.1899 -0.3282 -0.4066 + 56THR HG2170644 4.743 10.967 19.210 -0.2208 1.2704 2.6064 + 56THR HG2270645 4.929 10.952 19.232 0.1582 0.7146 1.5052 + 56THR HG2370646 4.869 11.040 19.091 -0.7743 -1.0659 -0.8519 + 56THR C70647 4.850 11.263 19.510 0.5491 0.4612 0.7180 + 56THR O70648 4.963 11.309 19.518 0.5151 -0.3261 -0.3499 + 57ILE N70649 4.751 11.328 19.571 0.0728 -0.5945 -0.2040 + 57ILE HN70650 4.656 11.302 19.582 -0.7923 2.7782 2.0349 + 57ILE CA70651 4.778 11.461 19.636 -0.4062 -0.2357 0.3042 + 57ILE HA70652 4.884 11.484 19.636 -0.1482 -1.3458 0.6227 + 57ILE CB70653 4.727 11.577 19.545 -0.0808 -0.5429 -0.4099 + 57ILE HB70654 4.620 11.551 19.526 0.5986 -1.2717 -4.1093 + 57ILE CG270655 4.727 11.712 19.624 0.2615 0.7015 -0.2458 + 57ILE HG2170656 4.701 11.790 19.549 1.6145 -0.1533 -1.6513 + 57ILE HG2270657 4.826 11.715 19.674 -0.2340 -0.1873 0.8348 + 57ILE HG2370658 4.649 11.707 19.703 0.0777 0.6360 -0.4308 + 57ILE CG170659 4.805 11.598 19.410 0.4284 0.5078 -0.5610 + 57ILE HG1170660 4.749 11.674 19.351 0.5669 0.7195 -0.4209 + 57ILE HG1270661 4.795 11.503 19.354 -2.8867 1.6303 -2.1540 + 57ILE CD70662 4.953 11.646 19.418 -0.0295 -0.3694 0.3015 + 57ILE HD170663 5.021 11.560 19.438 -0.5546 -0.6307 0.9901 + 57ILE HD270664 4.982 11.721 19.494 1.3969 -0.1445 -0.4191 + 57ILE HD370665 4.968 11.695 19.319 -0.0346 -1.6612 -0.3636 + 57ILE C70666 4.722 11.466 19.775 -0.0856 -0.1362 0.3453 + 57ILE O70667 4.600 11.454 19.796 0.5536 -0.6422 0.3786 + 58GLN N70668 4.820 11.475 19.866 0.2471 0.2476 0.9026 + 58GLN HN70669 4.900 11.511 19.819 -0.4215 -0.0691 -0.5263 + 58GLN CA70670 4.800 11.510 20.010 -0.1335 0.1430 -0.0249 + 58GLN HA70671 4.695 11.515 20.037 -0.0681 0.3011 0.2072 + 58GLN CB70672 4.861 11.401 20.105 -0.5280 -0.4378 -0.0904 + 58GLN HB170673 4.967 11.408 20.072 0.1907 1.0109 2.3215 + 58GLN HB270674 4.809 11.309 20.072 0.5048 -0.9199 -0.4195 + 58GLN CG70675 4.832 11.418 20.257 0.1209 0.1007 0.4672 + 58GLN HG170676 4.727 11.432 20.289 -0.0582 1.2905 -0.5266 + 58GLN HG270677 4.879 11.508 20.305 1.8363 -0.9816 0.9182 + 58GLN CD70678 4.888 11.298 20.334 -0.5696 -0.1406 -0.0921 + 58GLN OE170679 4.943 11.202 20.282 -0.4369 0.2824 0.0448 + 58GLN NE270680 4.863 11.304 20.469 -0.6888 -0.1961 0.3254 + 58GLN HE2170681 4.894 11.233 20.533 0.9070 0.6639 0.5499 + 58GLN HE2270682 4.836 11.395 20.501 -2.4293 -0.3215 -0.6736 + 58GLN C70683 4.861 11.645 20.044 -0.8045 -0.3477 0.9610 + 58GLN O70684 4.974 11.692 20.020 0.1719 0.2211 0.3280 + 59THR N70685 4.772 11.735 20.096 -0.8879 0.6607 -0.0382 + 59THR HN70686 4.683 11.702 20.124 -1.0102 -0.7547 -1.9077 + 59THR CA70687 4.799 11.879 20.107 -0.0406 0.1100 0.1354 + 59THR HA70688 4.841 11.906 20.011 -0.8554 -0.6118 -0.4289 + 59THR CB70689 4.689 11.976 20.114 0.7390 -0.1202 -0.1703 + 59THR HB70690 4.732 12.077 20.130 -0.8668 0.6547 -0.5348 + 59THR OG170691 4.587 11.939 20.208 0.5480 0.2711 -0.0499 + 59THR HG170692 4.535 12.020 20.209 1.6352 0.9899 0.4383 + 59THR CG270693 4.615 11.964 19.981 -0.4680 -0.2431 0.5199 + 59THR HG2170694 4.526 12.031 19.971 -0.6074 -0.4681 0.2459 + 59THR HG2270695 4.585 11.861 19.951 -0.3463 0.4352 -2.2310 + 59THR HG2370696 4.682 11.989 19.897 -0.5660 -3.9420 -0.8365 + 59THR C70697 4.905 11.906 20.212 -0.2298 -0.6325 0.4208 + 59THR O70698 4.887 11.887 20.331 0.0117 0.5775 -0.2741 + 60GLY N70699 5.022 11.957 20.164 -0.4162 -0.1336 -0.0463 + 60GLY HN70700 5.025 11.958 20.065 -1.4390 -1.1339 -0.1030 + 60GLY CA70701 5.131 11.986 20.256 0.1245 -0.4427 0.2715 + 60GLY HA170702 5.098 12.000 20.358 -2.4276 1.0423 -0.6651 + 60GLY HA270703 5.185 12.077 20.231 -3.1228 1.7628 0.7053 + 60GLY C70704 5.237 11.881 20.251 1.0722 0.2637 0.4486 + 60GLY O70705 5.326 11.881 20.334 0.4129 -0.4768 0.3673 + 61THR N70706 5.221 11.783 20.162 -0.2900 -0.4297 0.0396 + 61THR HN70707 5.136 11.785 20.110 -0.8731 0.2525 0.9673 + 61THR CA70708 5.319 11.670 20.141 0.4079 -0.0965 -0.6623 + 61THR HA70709 5.405 11.680 20.205 1.4734 -0.5223 -1.9693 + 61THR CB70710 5.263 11.534 20.169 0.4755 -0.6726 -0.6004 + 61THR HB70711 5.174 11.513 20.105 -0.4540 2.0615 -0.3345 + 61THR OG170712 5.205 11.521 20.296 0.1781 0.4345 -0.4489 + 61THR HG170713 5.172 11.607 20.323 0.9085 -0.0982 2.5570 + 61THR CG270714 5.379 11.432 20.146 -0.4679 -0.0123 0.0563 + 61THR HG2170715 5.467 11.476 20.197 -1.5725 0.2606 1.7960 + 61THR HG2270716 5.403 11.413 20.039 -1.0162 -2.1165 0.2507 + 61THR HG2370717 5.338 11.337 20.187 -1.1062 -0.2412 -1.0415 + 61THR C70718 5.362 11.681 19.999 0.4751 0.3546 0.1066 + 61THR O70719 5.274 11.688 19.912 -0.3819 -0.0632 -0.0045 + 62ASN N70720 5.498 11.681 19.969 0.2433 0.1335 -0.3016 + 62ASN HN70721 5.569 11.661 20.036 -0.3254 0.5532 0.4492 + 62ASN CA70722 5.542 11.678 19.828 0.1653 -0.0090 0.3077 + 62ASN HA70723 5.466 11.708 19.757 -0.6841 -0.6888 0.9162 + 62ASN CB70724 5.680 11.751 19.824 0.4582 -0.0228 0.0495 + 62ASN HB170725 5.760 11.685 19.864 -1.5038 -1.7114 1.3645 + 62ASN HB270726 5.676 11.849 19.877 -0.7272 1.7202 -3.0059 + 62ASN CG70727 5.734 11.799 19.695 -0.5775 0.2677 -0.0770 + 62ASN OD170728 5.659 11.809 19.595 0.5245 0.2961 0.9559 + 62ASN ND270729 5.876 11.801 19.681 0.0576 0.0319 0.5355 + 62ASN HD2170730 5.917 11.831 19.595 1.6873 0.8449 1.5505 + 62ASN HD2270731 5.940 11.764 19.748 0.7390 -0.3855 -0.3235 + 62ASN C70732 5.570 11.532 19.787 0.0252 -0.6600 -0.8403 + 62ASN O70733 5.636 11.460 19.858 -0.7556 0.2735 0.1925 + 63MET N70734 5.517 11.483 19.676 -0.2417 0.3161 0.5534 + 63MET HN70735 5.453 11.531 19.618 -0.2952 0.5421 0.7968 + 63MET CA70736 5.533 11.344 19.642 -0.7392 -0.6169 -0.1056 + 63MET HA70737 5.535 11.291 19.737 1.1556 2.0761 1.4904 + 63MET CB70738 5.412 11.301 19.562 0.8665 -0.5086 -0.0730 + 63MET HB170739 5.432 11.213 19.497 2.3830 0.3483 -0.8057 + 63MET HB270740 5.385 11.384 19.493 3.3461 -0.6774 -1.3460 + 63MET CG70741 5.279 11.295 19.644 -0.7959 0.4432 -0.1774 + 63MET HG170742 5.215 11.227 19.583 1.7623 -2.4390 0.0872 + 63MET HG270743 5.230 11.394 19.647 0.4385 1.0549 0.7665 + 63MET SD70744 5.285 11.209 19.801 -0.1440 -0.3272 -0.3200 + 63MET CE70745 5.154 11.305 19.880 0.4811 -0.3378 -0.0567 + 63MET HE170746 5.186 11.411 19.889 -0.1633 -0.1236 -0.3101 + 63MET HE270747 5.144 11.262 19.982 0.8687 2.0163 1.0398 + 63MET HE370748 5.057 11.289 19.828 0.0039 0.0126 0.7230 + 63MET C70749 5.666 11.294 19.577 -0.4315 -0.5315 0.3148 + 63MET O70750 5.690 11.174 19.577 1.0008 0.2772 -0.0366 + 64PRO N70751 5.750 11.373 19.508 -0.4918 -0.0592 0.1956 + 64PRO CD70752 5.884 11.318 19.469 0.2278 0.4670 0.4322 + 64PRO HD170753 5.889 11.214 19.431 -0.1764 0.2452 0.9803 + 64PRO HD270754 5.954 11.331 19.554 1.1002 -1.9188 0.1289 + 64PRO CA70755 5.725 11.506 19.450 0.0292 0.4366 1.3389 + 64PRO HA70756 5.718 11.578 19.530 0.7006 0.4867 1.3616 + 64PRO CB70757 5.849 11.532 19.359 0.3835 -0.3473 0.3106 + 64PRO HB170758 5.909 11.606 19.415 0.5489 1.4213 -2.0552 + 64PRO HB270759 5.818 11.555 19.255 -2.5745 -0.5428 1.0522 + 64PRO CG70760 5.927 11.401 19.349 -0.0234 -0.4856 -0.0740 + 64PRO HG170761 5.915 11.345 19.253 -0.4458 1.4381 -1.1947 + 64PRO HG270762 6.037 11.419 19.355 0.2285 -2.0917 0.7153 + 64PRO C70763 5.596 11.522 19.371 -0.5724 0.1933 0.8050 + 64PRO O70764 5.549 11.440 19.295 -0.3284 0.3852 -0.3492 + 65ASN N70765 5.540 11.645 19.381 0.0843 -0.0465 -0.2010 + 65ASN HN70766 5.578 11.711 19.446 0.2843 -0.6260 0.2744 + 65ASN CA70767 5.407 11.687 19.324 -0.5277 0.4836 -0.1569 + 65ASN HA70768 5.340 11.604 19.341 -1.0163 0.5800 -1.4899 + 65ASN CB70769 5.357 11.803 19.402 -0.3831 0.2057 0.1858 + 65ASN HB170770 5.268 11.852 19.357 0.1323 2.2659 1.2487 + 65ASN HB270771 5.433 11.881 19.424 -1.2547 1.3671 -0.7802 + 65ASN CG70772 5.296 11.762 19.539 0.3458 -0.3070 -0.9608 + 65ASN OD170773 5.294 11.643 19.562 -0.1722 0.2888 -0.2405 + 65ASN ND270774 5.265 11.862 19.621 -0.1432 -0.1587 0.5588 + 65ASN HD2170775 5.253 11.842 19.718 0.1022 -2.7893 0.1001 + 65ASN HD2270776 5.256 11.953 19.579 0.8077 -0.9419 -1.4373 + 65ASN C70777 5.402 11.707 19.174 -0.0910 0.4854 -0.1725 + 65ASN O70778 5.336 11.799 19.131 0.2643 0.6287 0.4342 + 66LEU N70779 5.477 11.627 19.096 -0.0637 0.3044 0.2344 + 66LEU HN70780 5.543 11.563 19.134 -1.0191 1.1425 3.7303 + 66LEU CA70781 5.464 11.633 18.946 0.1018 -0.6168 -0.1296 + 66LEU HA70782 5.424 11.728 18.915 -1.6939 -0.4913 2.3302 + 66LEU CB70783 5.605 11.612 18.882 -0.8053 -0.2343 -0.1058 + 66LEU HB170784 5.592 11.664 18.785 -1.4562 -0.3651 -0.0972 + 66LEU HB270785 5.625 11.508 18.849 -2.9798 -0.9927 0.7624 + 66LEU CG70786 5.726 11.658 18.959 0.0737 -0.4721 -0.1029 + 66LEU HG70787 5.713 11.603 19.055 -3.6289 1.7107 0.8279 + 66LEU CD170788 5.858 11.617 18.884 -0.2587 -0.2857 -0.1054 + 66LEU HD1170789 5.870 11.673 18.789 1.5422 2.9980 1.8167 + 66LEU HD1270790 5.871 11.508 18.873 0.3668 -0.1059 -1.2603 + 66LEU HD1370791 5.940 11.653 18.951 0.1203 -3.6855 1.4658 + 66LEU CD270792 5.734 11.809 18.996 -0.1346 0.0400 0.0984 + 66LEU HD2170793 5.737 11.873 18.905 -0.1465 1.5408 1.1146 + 66LEU HD2270794 5.829 11.818 19.053 0.0753 1.1284 -0.3938 + 66LEU HD2370795 5.656 11.846 19.067 3.1166 0.7383 3.6738 + 66LEU C70796 5.370 11.521 18.912 -0.0677 -0.2840 -0.2046 + 66LEU O70797 5.329 11.502 18.800 0.1836 0.1852 0.0648 + 67ILE N70798 5.348 11.427 19.005 -0.3317 -0.1005 -0.0766 + 67ILE HN70799 5.380 11.438 19.099 0.2267 1.6031 -0.4396 + 67ILE CA70800 5.279 11.303 18.985 -0.2744 -0.8813 0.2222 + 67ILE HA70801 5.332 11.259 18.902 -0.6794 1.3995 -1.3415 + 67ILE CB70802 5.295 11.217 19.118 -0.5939 -0.8050 -0.4968 + 67ILE HB70803 5.406 11.211 19.124 -0.2649 0.9801 -3.1880 + 67ILE CG270804 5.230 11.294 19.238 -0.2047 0.1593 0.0094 + 67ILE HG2170805 5.280 11.391 19.257 -0.4508 0.3610 -0.3576 + 67ILE HG2270806 5.235 11.246 19.338 -2.5591 -0.0419 0.0850 + 67ILE HG2370807 5.122 11.307 19.220 -0.2356 -1.7021 -1.5063 + 67ILE CG170808 5.234 11.074 19.093 -0.5472 -0.4681 0.5228 + 67ILE HG1170809 5.269 11.040 18.993 -0.3600 -1.1339 0.8104 + 67ILE HG1270810 5.124 11.080 19.079 -0.3096 2.0511 -0.8166 + 67ILE CD70811 5.288 10.977 19.209 -0.6521 0.6260 0.2838 + 67ILE HD170812 5.267 10.869 19.193 -0.5986 0.8926 -1.8133 + 67ILE HD270813 5.241 11.005 19.306 2.3529 0.8254 1.7963 + 67ILE HD370814 5.397 10.996 19.215 -0.5523 -0.0235 0.6282 + 67ILE C70815 5.127 11.310 18.938 -0.6910 -1.0086 0.2722 + 67ILE O70816 5.092 11.229 18.854 0.4766 0.1485 0.2837 + 68LEU N70817 5.045 11.408 18.992 -0.5093 0.4542 -0.0528 + 68LEU HN70818 5.069 11.467 19.068 -0.1683 -0.0273 0.2190 + 68LEU CA70819 4.915 11.438 18.927 1.2507 0.3450 0.1465 + 68LEU HA70820 4.851 11.351 18.919 -0.2609 1.3935 0.4205 + 68LEU CB70821 4.842 11.541 19.015 0.2003 -0.2121 -0.5244 + 68LEU HB170822 4.896 11.637 19.030 -1.6308 0.5045 2.1488 + 68LEU HB270823 4.838 11.506 19.120 -0.7791 0.9216 -0.1598 + 68LEU CG70824 4.692 11.557 18.986 0.5086 -0.6019 -0.8622 + 68LEU HG70825 4.639 11.460 18.990 1.4486 -1.0881 0.5772 + 68LEU CD170826 4.632 11.631 19.113 0.2774 0.1866 0.3603 + 68LEU HD1170827 4.632 11.561 19.199 -2.0980 -1.1142 -0.5952 + 68LEU HD1270828 4.526 11.660 19.096 0.8839 2.8372 0.7250 + 68LEU HD1370829 4.691 11.722 19.137 1.4830 -0.6684 0.7614 + 68LEU CD270830 4.666 11.622 18.861 0.1499 -0.0545 0.5368 + 68LEU HD2170831 4.655 11.559 18.770 0.3154 2.4104 -1.3040 + 68LEU HD2270832 4.743 11.693 18.824 -2.2663 1.4780 -2.0589 + 68LEU HD2370833 4.580 11.692 18.876 0.3888 0.1473 0.9989 + 68LEU C70834 4.932 11.480 18.786 -0.3962 -0.1106 -0.2957 + 68LEU O70835 4.896 11.411 18.691 0.3566 -0.4499 0.0122 + 69SER N70836 5.001 11.591 18.766 0.0926 0.2351 -0.7856 + 69SER HN70837 5.043 11.632 18.846 -0.2471 -2.0816 0.6913 + 69SER CA70838 5.024 11.658 18.637 -0.6552 0.2642 0.0900 + 69SER HA70839 4.924 11.666 18.599 -1.1433 -0.0361 1.2743 + 69SER CB70840 5.096 11.796 18.635 0.2416 0.2695 0.9275 + 69SER HB170841 5.020 11.863 18.682 1.5223 1.0553 1.9472 + 69SER HB270842 5.115 11.833 18.533 1.8013 0.9022 1.4170 + 69SER OG70843 5.211 11.799 18.722 0.2680 -0.4268 -0.2897 + 69SER HG170844 5.283 11.783 18.661 1.2364 0.7791 0.4905 + 69SER C70845 5.089 11.567 18.529 0.4693 -0.5737 -0.3253 + 69SER O70846 5.045 11.567 18.419 0.3486 0.1747 0.7259 + 70THR N70847 5.183 11.477 18.573 -0.0264 0.2862 0.5867 + 70THR HN70848 5.210 11.481 18.669 1.4178 -1.7212 0.3312 + 70THR CA70849 5.254 11.382 18.485 -0.1965 -0.0181 -0.2442 + 70THR HA70850 5.293 11.437 18.401 0.3904 0.2284 0.1810 + 70THR CB70851 5.364 11.308 18.563 -0.2618 -0.1661 0.2249 + 70THR HB70852 5.318 11.266 18.655 -1.5230 -3.5305 -1.7485 + 70THR OG170853 5.477 11.388 18.589 -0.1458 -0.3512 0.5393 + 70THR HG170854 5.445 11.446 18.659 0.1093 -0.2165 0.5477 + 70THR CG270855 5.422 11.191 18.488 0.9272 0.8241 0.7061 + 70THR HG2170856 5.512 11.145 18.535 -1.1358 -0.9729 3.1835 + 70THR HG2270857 5.461 11.215 18.387 0.7870 -0.3923 0.3459 + 70THR HG2370858 5.349 11.108 18.477 0.1239 1.8487 -2.7944 + 70THR C70859 5.148 11.278 18.442 -0.6301 0.6080 0.5952 + 70THR O70860 5.131 11.247 18.323 0.2281 -0.0387 0.1454 + 71LEU N70861 5.069 11.223 18.529 0.2408 1.0588 -0.2100 + 71LEU HN70862 5.076 11.240 18.627 -2.4274 -1.0940 0.4780 + 71LEU CA70863 4.991 11.111 18.498 0.3063 -0.3682 -0.1791 + 71LEU HA70864 5.045 11.049 18.429 1.8609 -0.8641 1.4144 + 71LEU CB70865 4.964 11.022 18.620 0.4425 0.3266 0.4633 + 71LEU HB170866 4.915 11.078 18.702 -1.0997 -1.6192 0.9612 + 71LEU HB270867 5.063 10.981 18.649 1.6204 2.0161 -0.9870 + 71LEU CG70868 4.873 10.892 18.602 -0.0408 -0.4140 -0.4408 + 71LEU HG70869 4.768 10.916 18.575 0.1187 0.0993 -0.6325 + 71LEU CD170870 4.923 10.799 18.489 -0.1753 0.2038 -0.2242 + 71LEU HD1170871 4.953 10.859 18.400 0.2638 0.2017 -0.0810 + 71LEU HD1270872 4.845 10.724 18.463 0.1190 -0.2930 0.3012 + 71LEU HD1370873 5.012 10.750 18.534 -1.9291 -0.0291 3.3721 + 71LEU CD270874 4.868 10.819 18.733 0.4415 -0.1086 0.7364 + 71LEU HD2170875 4.955 10.750 18.735 0.6812 0.1643 -0.1102 + 71LEU HD2270876 4.777 10.756 18.718 0.4373 0.0771 -0.0711 + 71LEU HD2370877 4.872 10.895 18.814 -3.2354 0.7751 0.2972 + 71LEU C70878 4.855 11.155 18.437 0.0464 0.6446 0.8076 + 71LEU O70879 4.802 11.076 18.357 -0.1968 -0.4499 0.4868 + 72VAL N70880 4.802 11.276 18.458 -0.0844 0.6329 -0.5934 + 72VAL HN70881 4.840 11.342 18.522 -1.5099 1.0809 -0.1586 + 72VAL CA70882 4.695 11.323 18.375 -0.7013 0.0957 0.7563 + 72VAL HA70883 4.617 11.249 18.382 -0.7572 0.1934 1.1857 + 72VAL CB70884 4.643 11.455 18.432 0.5450 -1.0450 -0.2328 + 72VAL HB70885 4.730 11.522 18.446 1.1852 -1.8931 -0.0138 + 72VAL CG170886 4.549 11.529 18.341 -0.6215 0.0509 -0.2208 + 72VAL HG1170887 4.484 11.603 18.395 -0.8397 -0.7833 0.6919 + 72VAL HG1270888 4.492 11.456 18.280 1.9112 0.6771 -3.5928 + 72VAL HG1370889 4.609 11.586 18.267 1.7088 1.7231 2.7198 + 72VAL CG270890 4.569 11.415 18.560 0.1272 -0.1045 -0.0181 + 72VAL HG2170891 4.526 11.506 18.607 0.5962 -0.0808 0.3732 + 72VAL HG2270892 4.638 11.365 18.631 1.7114 -2.6517 -3.1673 + 72VAL HG2370893 4.487 11.345 18.533 0.7132 -0.2488 -1.5187 + 72VAL C70894 4.750 11.341 18.232 0.3687 -0.3927 -0.0608 + 72VAL O70895 4.690 11.310 18.126 1.0333 0.2473 -0.1538 + 73ALA N70896 4.870 11.404 18.220 -0.5108 -0.1984 0.0580 + 73ALA HN70897 4.923 11.444 18.295 0.6245 0.1869 -0.9194 + 73ALA CA70898 4.923 11.426 18.089 -0.9184 -0.3153 -0.0183 + 73ALA HA70899 4.848 11.476 18.029 0.2675 2.1581 0.4184 + 73ALA CB70900 5.053 11.505 18.105 -0.5246 -0.5430 -0.7382 + 73ALA HB170901 5.022 11.593 18.166 -0.2729 -0.9583 -0.0054 + 73ALA HB270902 5.096 11.521 18.004 2.2071 -2.2309 0.0652 + 73ALA HB370903 5.125 11.452 18.170 -0.3526 -0.3264 -0.7481 + 73ALA C70904 4.952 11.302 18.005 -0.1005 -0.4418 0.3676 + 73ALA O70905 4.915 11.300 17.888 0.1626 0.1602 0.1627 + 74ILE N70906 5.016 11.194 18.057 0.0049 -0.4743 0.1886 + 74ILE HN70907 5.051 11.202 18.149 0.3859 -3.1464 0.3480 + 74ILE CA70908 5.009 11.064 17.999 -0.7692 -0.6542 0.2582 + 74ILE HA70909 5.052 11.078 17.901 -0.5463 0.7830 0.5465 + 74ILE CB70910 5.094 10.965 18.090 0.4634 -0.0182 0.0071 + 74ILE HB70911 5.047 10.959 18.191 2.2722 -0.6932 0.8482 + 74ILE CG270912 5.089 10.818 18.039 0.0106 0.4895 0.4370 + 74ILE HG2170913 4.986 10.784 18.015 0.7138 -0.2310 -1.8122 + 74ILE HG2270914 5.150 10.757 18.109 1.2057 -0.2078 -1.1581 + 74ILE HG2370915 5.149 10.813 17.946 -0.1896 -1.0342 0.3710 + 74ILE CG170916 5.243 11.010 18.105 0.2654 -0.5519 -0.3961 + 74ILE HG1170917 5.255 11.085 18.186 0.6493 -1.8353 0.7849 + 74ILE HG1270918 5.283 11.063 18.016 -1.7599 1.1212 -0.3892 + 74ILE CD70919 5.355 10.913 18.135 -0.2665 0.0725 0.1460 + 74ILE HD170920 5.378 10.847 18.049 1.6670 0.3334 0.4053 + 74ILE HD270921 5.345 10.848 18.224 -0.4093 1.7060 1.3706 + 74ILE HD370922 5.445 10.975 18.154 -1.7873 2.8284 -0.9035 + 74ILE C70923 4.869 11.013 17.972 0.7250 0.8387 -0.0289 + 74ILE O70924 4.840 10.971 17.865 0.4833 0.4844 0.1985 + 75ILE N70925 4.775 11.007 18.068 0.7372 0.4125 0.9054 + 75ILE HN70926 4.792 11.050 18.156 -1.0224 0.6260 1.1817 + 75ILE CA70927 4.637 10.946 18.053 0.4771 0.1120 -0.0438 + 75ILE HA70928 4.650 10.844 18.019 -0.6466 -0.5792 1.5075 + 75ILE CB70929 4.561 10.953 18.189 0.6786 -0.1015 -0.4045 + 75ILE HB70930 4.588 11.053 18.229 1.0874 0.3935 -1.8554 + 75ILE CG270931 4.405 10.946 18.174 0.3041 0.6209 0.0770 + 75ILE HG2170932 4.354 10.942 18.272 -0.8312 0.1714 -0.5086 + 75ILE HG2270933 4.371 10.857 18.116 -2.0516 -0.2436 2.5846 + 75ILE HG2370934 4.378 11.040 18.121 -2.1140 -1.3105 -2.4343 + 75ILE CG170935 4.605 10.840 18.285 -0.5895 0.0838 -0.0469 + 75ILE HG1170936 4.537 10.846 18.372 -0.9823 -0.0247 -0.3425 + 75ILE HG1270937 4.709 10.857 18.318 -1.0080 0.3646 1.1663 + 75ILE CD70938 4.592 10.696 18.231 -0.9301 -0.0529 0.4638 + 75ILE HD170939 4.615 10.622 18.310 0.1737 -0.3703 -0.1367 + 75ILE HD270940 4.674 10.682 18.157 -2.3581 -2.9879 -0.6790 + 75ILE HD370941 4.498 10.675 18.177 0.7426 -1.0577 -2.2738 + 75ILE C70942 4.558 11.005 17.940 0.0459 -0.2102 -0.1509 + 75ILE O70943 4.480 10.940 17.867 -0.1829 -0.0113 -0.3989 + 76ILE N70944 4.564 11.135 17.932 -0.4162 0.2279 -0.3431 + 76ILE HN70945 4.611 11.194 17.997 -1.5724 -0.5733 1.2656 + 76ILE CA70946 4.489 11.212 17.832 -0.3086 -0.4490 0.3751 + 76ILE HA70947 4.389 11.171 17.821 0.1993 -1.7270 0.2954 + 76ILE CB70948 4.479 11.363 17.857 0.2213 0.4470 0.1560 + 76ILE HB70949 4.580 11.396 17.890 0.0125 -0.5342 1.9332 + 76ILE CG270950 4.419 11.444 17.740 0.1190 0.9440 -0.1466 + 76ILE HG2170951 4.479 11.434 17.647 -1.3209 0.9364 -1.1080 + 76ILE HG2270952 4.402 11.552 17.761 -0.8569 0.6367 0.7276 + 76ILE HG2370953 4.323 11.401 17.705 1.1901 -0.1065 -1.9690 + 76ILE CG170954 4.402 11.388 17.988 0.2592 -0.0201 1.1000 + 76ILE HG1170955 4.437 11.323 18.071 1.2950 0.3384 0.9663 + 76ILE HG1270956 4.293 11.381 17.967 0.7503 -0.5892 -1.5868 + 76ILE CD70957 4.420 11.530 18.039 -0.4966 0.3426 0.0686 + 76ILE HD170958 4.403 11.607 17.961 -1.3111 0.1117 0.0121 + 76ILE HD270959 4.527 11.542 18.069 -0.3208 0.0649 -0.4333 + 76ILE HD370960 4.351 11.551 18.124 -0.4227 0.8211 0.0096 + 76ILE C70961 4.546 11.192 17.694 -0.0282 0.0979 0.8221 + 76ILE O70962 4.474 11.176 17.593 0.0960 0.0764 0.3041 + 77THR N70963 4.685 11.183 17.680 -0.4137 -0.1155 0.0141 + 77THR HN70964 4.739 11.177 17.763 -0.6320 2.7410 0.4425 + 77THR CA70965 4.746 11.152 17.550 -0.2997 -0.9895 0.4371 + 77THR HA70966 4.707 11.226 17.481 0.2680 -1.8539 -0.8603 + 77THR CB70967 4.898 11.179 17.547 0.1655 0.7280 0.9203 + 77THR HB70968 4.952 11.097 17.598 -0.1761 0.3816 0.7292 + 77THR OG170969 4.935 11.304 17.592 -0.1491 -0.4007 -0.3119 + 77THR HG170970 4.889 11.299 17.676 -1.6978 -3.3593 -1.1921 + 77THR CG270971 4.924 11.173 17.391 -0.8014 0.5018 -0.4970 + 77THR HG2170972 4.886 11.265 17.341 0.0035 1.4019 0.4856 + 77THR HG2270973 4.900 11.077 17.341 0.5589 -0.3982 0.5122 + 77THR HG2370974 5.034 11.174 17.374 -0.9678 -1.2017 -1.9004 + 77THR C70975 4.710 11.016 17.495 -0.1689 0.3370 -0.6796 + 77THR O70976 4.685 11.007 17.375 0.1085 0.5962 -0.1618 + 78ILE N70977 4.713 10.911 17.575 -0.3936 -0.1490 0.1792 + 78ILE HN70978 4.748 10.917 17.668 1.9366 -1.1111 -0.5518 + 78ILE CA70979 4.684 10.780 17.528 0.5765 0.8290 0.4495 + 78ILE HA70980 4.736 10.757 17.437 -1.3120 1.0766 -0.7398 + 78ILE CB70981 4.730 10.666 17.624 -0.9421 0.2332 -0.0263 + 78ILE HB70982 4.688 10.690 17.724 -1.0567 -1.0059 0.2404 + 78ILE CG270983 4.700 10.520 17.583 0.3192 0.0021 -0.7103 + 78ILE HG2170984 4.722 10.498 17.477 -0.7992 0.9470 -1.1623 + 78ILE HG2270985 4.591 10.502 17.586 0.4250 -0.6094 -0.4498 + 78ILE HG2370986 4.743 10.438 17.644 -1.7852 -0.9686 -0.4508 + 78ILE CG170987 4.884 10.673 17.639 0.7273 -0.0155 0.6244 + 78ILE HG1170988 4.917 10.776 17.614 -1.1684 0.3709 -0.4481 + 78ILE HG1270989 4.938 10.610 17.565 -0.8302 1.1986 -1.6478 + 78ILE CD70990 4.932 10.641 17.779 -0.2519 -0.1480 -0.0107 + 78ILE HD170991 5.042 10.657 17.779 0.3964 -3.8227 -1.1678 + 78ILE HD270992 4.912 10.535 17.806 1.9472 -0.4192 0.7127 + 78ILE HD370993 4.881 10.697 17.861 0.0026 0.9579 -0.5822 + 78ILE C70994 4.539 10.756 17.497 -0.7480 -0.5381 0.9283 + 78ILE O70995 4.508 10.691 17.397 0.2764 0.0449 0.1619 + 79LEU N70996 4.450 10.824 17.575 0.8139 -0.1528 -0.5168 + 79LEU HN70997 4.470 10.890 17.647 0.1040 -0.2031 -0.2632 + 79LEU CA70998 4.309 10.818 17.543 0.3736 -0.0497 -1.3320 + 79LEU HA70999 4.275 10.716 17.527 -2.0747 0.4256 0.2360 + 79LEU CB71000 4.226 10.880 17.658 -0.5211 -0.2668 -0.5116 + 79LEU HB171001 4.278 10.974 17.686 -0.2896 0.2133 -2.4141 + 79LEU HB271002 4.238 10.811 17.744 -0.3580 0.3175 -0.0625 + 79LEU CG71003 4.080 10.901 17.632 0.5530 -0.2262 -0.9127 + 79LEU HG71004 4.049 10.831 17.551 2.6083 -1.9210 -0.3080 + 79LEU CD171005 3.992 10.856 17.746 0.1477 0.1705 0.1719 + 79LEU HD1171006 4.027 10.898 17.843 0.2323 0.1165 0.1649 + 79LEU HD1271007 3.991 10.745 17.751 1.3735 -0.0631 -2.9348 + 79LEU HD1371008 3.890 10.891 17.722 -0.0185 1.0323 1.9628 + 79LEU CD271009 4.044 11.047 17.596 -0.9096 0.6323 -0.5158 + 79LEU HD2171010 4.107 11.081 17.511 2.3537 -0.0372 1.4633 + 79LEU HD2271011 4.068 11.105 17.688 -0.8208 0.9537 -0.7381 + 79LEU HD2371012 3.937 11.056 17.570 -1.3037 0.8204 1.1016 + 79LEU C71013 4.267 10.882 17.408 0.3812 -0.3125 -0.4699 + 79LEU O71014 4.181 10.836 17.332 -0.9112 -0.1737 0.9729 + 80LEU N71015 4.327 10.999 17.373 0.3292 -0.2384 0.6732 + 80LEU HN71016 4.389 11.050 17.431 0.0552 -0.0596 0.8114 + 80LEU CA71017 4.302 11.059 17.244 -0.5742 -0.4585 -0.8571 + 80LEU HA71018 4.195 11.071 17.239 -0.4739 0.1476 -1.7141 + 80LEU CB71019 4.347 11.205 17.236 -0.1520 -0.8915 -0.3893 + 80LEU HB171020 4.334 11.253 17.137 -1.3495 -0.8129 -0.2099 + 80LEU HB271021 4.456 11.208 17.258 -0.3821 -1.0609 0.8595 + 80LEU CG71022 4.293 11.302 17.339 -0.5020 0.1362 0.2463 + 80LEU HG71023 4.285 11.260 17.442 -1.8808 0.5335 0.3267 + 80LEU CD171024 4.369 11.434 17.344 0.6545 -0.1993 0.7515 + 80LEU HD1171025 4.311 11.518 17.389 0.2487 -0.2419 0.3111 + 80LEU HD1271026 4.382 11.480 17.243 1.5756 0.3606 1.1132 + 80LEU HD1371027 4.470 11.428 17.389 0.1708 -0.4366 1.8427 + 80LEU CD271028 4.148 11.336 17.308 0.4436 0.4028 -0.5207 + 80LEU HD2171029 4.129 11.377 17.206 0.6007 0.6244 -0.4624 + 80LEU HD2271030 4.111 11.405 17.387 0.3306 -2.1129 1.7362 + 80LEU HD2371031 4.085 11.244 17.305 -0.8328 1.1881 0.7262 + 80LEU C71032 4.348 10.975 17.131 0.2092 -0.2384 -0.1996 + 80LEU O71033 4.275 10.951 17.034 0.1065 0.1600 0.0524 + 81LEU N71034 4.466 10.909 17.150 -0.3616 0.1664 -0.1067 + 81LEU HN71035 4.523 10.939 17.226 0.5025 -0.1542 -0.6188 + 81LEU CA71036 4.521 10.804 17.066 0.4578 0.2659 0.0116 + 81LEU HA71037 4.526 10.844 16.966 0.0139 0.6444 0.1351 + 81LEU CB71038 4.669 10.762 17.113 -0.4190 -0.4145 0.3538 + 81LEU HB171039 4.663 10.710 17.211 -0.3622 1.0072 1.1328 + 81LEU HB271040 4.735 10.850 17.120 -0.2784 -0.1501 -2.7123 + 81LEU CG71041 4.730 10.660 17.006 1.0538 0.0824 -0.0786 + 81LEU HG71042 4.660 10.576 16.987 1.3132 0.0376 -0.8700 + 81LEU CD171043 4.772 10.726 16.870 -0.4852 -0.0958 0.4815 + 81LEU HD1171044 4.693 10.778 16.811 1.3752 1.6827 -0.5821 + 81LEU HD1271045 4.810 10.647 16.802 0.3131 0.9663 -0.3549 + 81LEU HD1371046 4.842 10.811 16.887 -1.5942 0.5642 1.9603 + 81LEU CD271047 4.859 10.597 17.059 0.0232 -0.0261 0.0650 + 81LEU HD2171048 4.905 10.527 16.986 0.0373 0.4764 -0.4161 + 81LEU HD2271049 4.829 10.547 17.153 -0.2953 1.5923 0.8582 + 81LEU HD2371050 4.921 10.684 17.088 1.0433 -1.3278 1.9563 + 81LEU C71051 4.439 10.675 17.051 0.2893 -0.1031 -0.1611 + 81LEU O71052 4.392 10.643 16.946 -0.6042 -0.6635 -0.2647 + 82ALA N71053 4.399 10.621 17.166 0.3262 0.0038 0.5643 + 82ALA HN71054 4.415 10.670 17.251 -0.4119 0.5889 0.3778 + 82ALA CA71055 4.301 10.514 17.165 1.2947 -0.1236 0.3342 + 82ALA HA71056 4.341 10.444 17.093 -0.6105 -1.1807 0.2533 + 82ALA CB71057 4.279 10.457 17.307 -0.2091 0.5295 0.9877 + 82ALA HB171058 4.367 10.399 17.341 0.8284 1.0819 -0.5916 + 82ALA HB271059 4.198 10.382 17.316 1.5525 -1.2832 2.8549 + 82ALA HB371060 4.265 10.534 17.385 -2.3673 -1.4640 2.7080 + 82ALA C71061 4.165 10.542 17.101 0.7167 -0.0370 0.2267 + 82ALA O71062 4.103 10.459 17.029 -0.0180 -0.4367 0.3273 + 83THR N71063 4.109 10.664 17.128 0.2114 -0.4255 0.1186 + 83THR HN71064 4.165 10.722 17.187 -0.3578 -1.5497 1.8373 + 83THR CA71065 3.988 10.716 17.061 0.5398 0.1190 0.0835 + 83THR HA71066 3.913 10.639 17.068 -0.6473 1.2143 -0.4259 + 83THR CB71067 3.917 10.847 17.108 0.5499 -0.2699 -0.0407 + 83THR HB71068 3.847 10.876 17.027 1.4951 0.1450 -0.7283 + 83THR OG171069 4.008 10.952 17.124 0.5700 -0.0631 -0.0459 + 83THR HG171070 4.081 10.927 17.181 -1.5030 -0.2408 2.7985 + 83THR CG271071 3.844 10.820 17.236 0.1178 -0.4004 0.1411 + 83THR HG2171072 3.770 10.737 17.233 0.1624 -0.4581 0.5113 + 83THR HG2271073 3.793 10.912 17.271 -0.7196 -0.7004 -0.2545 + 83THR HG2371074 3.916 10.793 17.316 -0.1210 0.9539 0.8358 + 83THR C71075 3.999 10.735 16.909 -0.4483 -0.5355 0.0812 + 83THR O71076 3.901 10.724 16.838 0.2714 -0.0155 0.3556 + 84PHE N71077 4.116 10.783 16.860 -0.6879 0.6257 -0.0980 + 84PHE HN71078 4.188 10.804 16.926 0.3090 -0.5904 -0.7416 + 84PHE CA71079 4.139 10.821 16.723 -0.0522 -0.9681 0.5056 + 84PHE HA71080 4.070 10.900 16.700 1.4129 -0.4865 -2.7253 + 84PHE CB71081 4.282 10.882 16.712 0.2128 -0.4645 -0.2346 + 84PHE HB171082 4.349 10.817 16.772 1.4899 -0.4014 -1.5183 + 84PHE HB271083 4.296 10.978 16.766 0.3911 -1.8552 2.3252 + 84PHE CG71084 4.338 10.892 16.564 -0.1272 0.0047 -0.2900 + 84PHE CD171085 4.446 10.806 16.519 0.0834 0.1043 -0.7760 + 84PHE HD171086 4.492 10.733 16.583 0.0579 0.9376 0.2204 + 84PHE CE171087 4.499 10.820 16.393 0.0454 -0.5291 0.7181 + 84PHE HE171088 4.580 10.758 16.357 1.0487 1.8847 -1.5077 + 84PHE CZ71089 4.430 10.905 16.305 -1.1517 -0.1878 -0.5674 + 84PHE HZ71090 4.460 10.915 16.202 -2.0891 2.3239 -0.6799 + 84PHE CD271091 4.279 10.977 16.474 -0.1741 0.1096 -0.4830 + 84PHE HD271092 4.191 11.027 16.511 0.6066 0.5348 0.8401 + 84PHE CE271093 4.335 10.996 16.346 0.6611 0.3914 -0.5172 + 84PHE HE271094 4.291 11.066 16.276 -1.2701 -0.6578 -0.4277 + 84PHE C71095 4.100 10.723 16.613 0.5103 -0.2950 0.2131 + 84PHE O71096 4.030 10.772 16.522 -0.2779 0.1514 -0.6600 + 85PRO N71097 4.122 10.591 16.601 0.0831 -0.2125 0.2979 + 85PRO CD71098 4.230 10.527 16.683 -0.2477 -0.2752 0.0079 + 85PRO HD171099 4.180 10.478 16.770 0.1927 -1.2070 -0.2566 + 85PRO HD271100 4.304 10.604 16.712 2.2244 -1.4606 -2.7209 + 85PRO CA71101 4.069 10.499 16.499 -0.2968 0.2044 1.2201 + 85PRO HA71102 4.086 10.547 16.404 -0.8181 -2.4859 -0.3420 + 85PRO CB71103 4.151 10.364 16.512 -0.8965 -0.2711 0.3547 + 85PRO HB171104 4.171 10.342 16.405 -1.0681 -0.6011 0.3903 + 85PRO HB271105 4.083 10.291 16.561 -1.6366 -0.1070 -0.4069 + 85PRO CG71106 4.279 10.410 16.594 -0.7213 -0.6594 0.0916 + 85PRO HG171107 4.320 10.317 16.639 0.7556 -0.4524 -0.7679 + 85PRO HG271108 4.352 10.439 16.516 0.5246 -1.3088 0.9697 + 85PRO C71109 3.914 10.468 16.519 -0.2877 0.0998 0.2403 + 85PRO O71110 3.857 10.398 16.433 0.2812 -0.3757 -0.1775 + 86ILE N71111 3.851 10.517 16.624 -0.3817 0.1356 -0.3901 + 86ILE HN71112 3.910 10.549 16.698 0.3992 -1.2754 -0.3747 + 86ILE CA71113 3.708 10.515 16.642 0.3255 0.1774 0.7150 + 86ILE HA71114 3.670 10.430 16.588 -0.0785 0.1359 1.0627 + 86ILE CB71115 3.670 10.494 16.789 -0.2201 0.9925 0.0064 + 86ILE HB71116 3.670 10.595 16.836 2.0299 0.0242 2.3167 + 86ILE CG271117 3.527 10.435 16.796 0.1832 0.1286 0.0268 + 86ILE HG2171118 3.501 10.409 16.901 0.0824 -0.7267 -0.2024 + 86ILE HG2271119 3.519 10.336 16.747 0.8937 -0.4245 0.9871 + 86ILE HG2371120 3.446 10.496 16.751 -2.2798 -1.6018 1.8776 + 86ILE CG171121 3.772 10.410 16.872 0.0046 -0.2909 -0.1348 + 86ILE HG1171122 3.867 10.465 16.860 -0.3758 0.3134 -0.4322 + 86ILE HG1271123 3.772 10.310 16.823 0.3911 0.2414 -1.2195 + 86ILE CD71124 3.739 10.411 17.020 -0.2773 0.1182 0.1649 + 86ILE HD171125 3.687 10.316 17.045 -0.0202 -0.7771 -2.3405 + 86ILE HD271126 3.675 10.496 17.052 2.2896 2.3135 -0.2168 + 86ILE HD371127 3.834 10.423 17.076 -1.2010 2.0648 1.4057 + 86ILE C71128 3.648 10.643 16.592 0.1129 0.0882 0.4776 + 86ILE O71129 3.529 10.648 16.560 -0.0900 0.1812 -0.4594 + 87SER N71130 3.735 10.748 16.573 0.3042 -0.1690 0.5216 + 87SER HN71131 3.827 10.724 16.603 0.2411 -1.4434 -0.2557 + 87SER CA71132 3.704 10.882 16.517 -0.2051 0.0601 -0.1227 + 87SER HA71133 3.791 10.897 16.455 -0.0407 -1.1953 -0.2214 + 87SER CB71134 3.571 10.902 16.435 0.6515 -0.8535 0.3638 + 87SER HB171135 3.561 11.008 16.403 2.5407 -0.5779 0.5977 + 87SER HB271136 3.479 10.889 16.496 -1.6898 0.3562 -2.6664 + 87SER OG71137 3.555 10.826 16.316 -0.3598 0.6263 -0.1628 + 87SER HG171138 3.558 10.733 16.342 2.1194 -0.4142 -3.3940 + 87SER C71139 3.717 10.990 16.626 -0.0666 0.5080 0.1469 + 87SER O71140 3.665 11.099 16.603 -0.2014 0.5692 -0.4912 + 88GLY N71141 3.778 10.968 16.742 -0.0306 -1.0125 -0.2962 + 88GLY HN71142 3.810 10.882 16.779 -0.4839 -0.7384 0.7621 + 88GLY CA71143 3.793 11.076 16.837 -0.4817 -0.0513 0.2438 + 88GLY HA171144 3.827 11.032 16.930 -0.2447 0.6550 0.5013 + 88GLY HA271145 3.699 11.126 16.851 -0.3749 -0.2603 1.9426 + 88GLY C71146 3.893 11.177 16.807 0.0697 -0.1634 -0.1208 + 88GLY O71147 3.936 11.206 16.697 -0.2530 0.2072 -0.1096 + 89GLY N71148 3.939 11.251 16.905 0.5090 0.0894 -0.5591 + 89GLY HN71149 3.889 11.247 16.992 3.0726 -0.8677 0.9885 + 89GLY CA71150 4.062 11.327 16.906 -0.0302 -0.5250 0.2237 + 89GLY HA171151 4.108 11.329 16.808 0.0444 0.2834 0.2728 + 89GLY HA271152 4.123 11.283 16.984 0.3960 1.0273 0.8004 + 89GLY C71153 4.038 11.471 16.955 -0.6979 -0.2327 -0.1367 + 89GLY O71154 4.134 11.546 16.967 0.0845 0.0056 0.2282 + 90HSD N71155 3.912 11.505 16.987 -0.0775 -0.2461 0.1097 + 90HSD HN71156 3.837 11.443 16.967 1.3833 -1.7780 -0.8338 + 90HSD CA71157 3.888 11.635 17.039 0.5697 0.2303 0.1288 + 90HSD HA71158 3.979 11.693 17.037 -0.1440 1.3616 -1.7813 + 90HSD CB71159 3.775 11.704 16.959 0.0938 0.0651 0.4257 + 90HSD HB171160 3.741 11.794 17.015 -1.3186 0.1980 -0.5690 + 90HSD HB271161 3.688 11.637 16.942 0.9173 -0.8282 -0.4440 + 90HSD ND171162 3.743 11.751 16.721 -0.1370 0.3944 0.2570 + 90HSD HD171163 3.644 11.768 16.724 -0.7592 -2.5513 -0.5790 + 90HSD CG71164 3.830 11.740 16.828 0.0328 -0.0124 0.3658 + 90HSD CE171165 3.819 11.801 16.613 -0.0551 0.7272 -0.4439 + 90HSD HE171166 3.771 11.829 16.519 -1.7329 -0.1363 0.1262 + 90HSD NE271167 3.944 11.820 16.654 -0.0269 0.0257 0.5917 + 90HSD CD271168 3.953 11.783 16.788 -0.4687 -0.5114 -0.0557 + 90HSD HD271169 4.040 11.809 16.847 -0.7442 -1.5912 0.8688 + 90HSD C71170 3.850 11.626 17.189 -0.3842 -0.3210 0.2864 + 90HSD O71171 3.918 11.683 17.272 0.2816 -0.2075 -0.4171 + 91ILE N71172 3.735 11.569 17.218 -0.7743 -0.3190 -0.1981 + 91ILE HN71173 3.685 11.530 17.140 -0.5334 0.7957 -0.9248 + 91ILE CA71174 3.700 11.543 17.353 0.0853 -0.4186 -0.2382 + 91ILE HA71175 3.612 11.480 17.349 -1.3568 1.5591 -2.8169 + 91ILE CB71176 3.813 11.471 17.437 0.0531 0.0740 0.2331 + 91ILE HB71177 3.912 11.521 17.442 0.6341 -1.1832 2.4772 + 91ILE CG271178 3.772 11.450 17.589 -0.8586 -0.1244 0.2512 + 91ILE HG2171179 3.787 11.545 17.644 1.0211 0.6736 -1.5321 + 91ILE HG2271180 3.834 11.373 17.640 -1.8385 -2.7305 -2.2420 + 91ILE HG2371181 3.662 11.434 17.589 -1.3698 2.8920 0.1698 + 91ILE CG171182 3.831 11.324 17.376 0.7218 -0.4328 -0.1487 + 91ILE HG1171183 3.907 11.264 17.430 1.0850 -0.1883 -0.3899 + 91ILE HG1271184 3.864 11.331 17.270 -0.1887 -0.3079 -0.4362 + 91ILE CD71185 3.711 11.235 17.372 0.4112 -0.6865 0.0860 + 91ILE HD171186 3.636 11.277 17.302 2.2571 -0.8635 -2.1036 + 91ILE HD271187 3.670 11.225 17.475 2.3382 0.3434 1.0245 + 91ILE HD371188 3.752 11.136 17.344 2.7678 0.4086 -0.5853 + 91ILE C71189 3.637 11.660 17.417 0.9257 -0.6671 -0.0199 + 91ILE O71190 3.513 11.669 17.427 0.2070 0.6783 -0.4030 + 92ASN N71191 3.714 11.759 17.459 -0.1518 0.3224 -0.2859 + 92ASN HN71192 3.808 11.755 17.427 -0.3656 0.7570 -0.9928 + 92ASN CA71193 3.684 11.879 17.531 1.0694 0.9957 -0.2576 + 92ASN HA71194 3.638 11.844 17.622 -0.5734 -3.1744 -2.4275 + 92ASN CB71195 3.813 11.953 17.576 -0.4804 -0.2340 0.6716 + 92ASN HB171196 3.859 12.025 17.504 -1.6381 1.8089 1.8735 + 92ASN HB271197 3.892 11.882 17.609 1.2232 0.8630 -0.8331 + 92ASN CG71198 3.779 12.054 17.691 0.6496 -0.1228 -0.1341 + 92ASN OD171199 3.661 12.081 17.716 0.6750 0.6310 -0.5359 + 92ASN ND271200 3.879 12.099 17.766 -0.5100 -0.2317 -0.2242 + 92ASN HD2171201 3.857 12.144 17.852 -1.6984 -1.5781 0.2277 + 92ASN HD2271202 3.972 12.097 17.728 -0.4680 2.1928 -0.3635 + 92ASN C71203 3.589 11.972 17.452 -0.0794 -0.3540 -0.5370 + 92ASN O71204 3.645 12.015 17.346 0.7665 -0.0251 -0.7556 + 93PRO N71205 3.467 12.006 17.490 0.5208 -1.1117 -0.2145 + 93PRO CD71206 3.394 11.932 17.596 -0.0687 0.6957 -0.0551 + 93PRO HD171207 3.421 11.960 17.700 -0.8966 -0.0148 0.3656 + 93PRO HD271208 3.411 11.822 17.592 -0.9319 0.5224 0.6318 + 93PRO CA71209 3.376 12.088 17.411 -0.4132 -0.1544 0.8558 + 93PRO HA71210 3.373 12.044 17.312 0.9281 1.7401 -0.0832 + 93PRO CB71211 3.239 12.090 17.483 -0.7846 -0.5218 -0.3073 + 93PRO HB171212 3.152 12.117 17.420 1.2692 2.7022 -2.0619 + 93PRO HB271213 3.249 12.169 17.560 -2.3309 -1.6612 1.1242 + 93PRO CG71214 3.245 11.961 17.567 0.1194 0.1525 0.0912 + 93PRO HG171215 3.186 11.960 17.661 1.6524 0.0773 1.0819 + 93PRO HG271216 3.203 11.873 17.514 0.5659 -0.0920 0.1375 + 93PRO C71217 3.428 12.228 17.378 -0.3381 -0.0858 0.6433 + 93PRO O71218 3.362 12.297 17.301 0.1549 -0.4348 0.1628 + 94ILE N71219 3.540 12.272 17.437 0.1125 -0.0424 -0.2687 + 94ILE HN71220 3.579 12.204 17.499 2.3382 -0.4465 -1.9812 + 94ILE CA71221 3.606 12.395 17.424 -0.1303 0.0924 0.4437 + 94ILE HA71222 3.532 12.471 17.441 -1.6832 -1.3305 0.3046 + 94ILE CB71223 3.722 12.413 17.534 0.4216 -0.0940 -0.2613 + 94ILE HB71224 3.804 12.337 17.530 0.6340 0.0942 0.5152 + 94ILE CG271225 3.785 12.549 17.496 0.2455 0.8296 -0.3893 + 94ILE HG2171226 3.825 12.545 17.392 0.4862 -1.3019 -0.2720 + 94ILE HG2271227 3.877 12.567 17.555 -1.2535 1.5171 1.8676 + 94ILE HG2371228 3.709 12.625 17.524 1.2877 1.4147 0.9759 + 94ILE CG171229 3.660 12.410 17.676 -0.1355 -0.1596 -0.3878 + 94ILE HG1171230 3.618 12.311 17.702 -1.8261 0.9927 1.6199 + 94ILE HG1271231 3.577 12.483 17.692 -0.6499 -1.2589 2.6004 + 94ILE CD71232 3.768 12.439 17.776 -0.0880 -0.6343 0.9119 + 94ILE HD171233 3.805 12.543 17.759 -0.2708 -0.9262 -1.7696 + 94ILE HD271234 3.850 12.365 17.771 -3.3083 -4.5518 -3.4455 + 94ILE HD371235 3.724 12.439 17.878 -1.9936 -1.5175 0.1432 + 94ILE C71236 3.655 12.396 17.278 -0.1789 -0.4553 0.1223 + 94ILE O71237 3.633 12.499 17.213 -0.9894 -0.0799 0.4286 + 95ILE N71238 3.703 12.280 17.223 -0.3306 -0.4736 0.4756 + 95ILE HN71239 3.701 12.197 17.278 -1.0283 -1.8411 -1.4966 + 95ILE CA71240 3.730 12.263 17.082 0.5092 0.2136 -0.6592 + 95ILE HA71241 3.802 12.339 17.054 2.6993 -1.2713 0.6883 + 95ILE CB71242 3.802 12.129 17.047 -0.2015 0.4968 -0.5208 + 95ILE HB71243 3.748 12.044 17.093 -1.2747 2.4179 2.0178 + 95ILE CG271244 3.818 12.093 16.893 0.3206 0.3332 -0.0693 + 95ILE HG2171245 3.718 12.099 16.844 -0.0179 1.4454 0.7124 + 95ILE HG2271246 3.858 11.990 16.881 -0.3789 -0.0429 0.7155 + 95ILE HG2371247 3.881 12.166 16.838 -0.2052 1.1878 0.4414 + 95ILE CG171248 3.937 12.141 17.124 -0.9473 0.5832 -0.1670 + 95ILE HG1171249 3.926 12.165 17.232 -0.1888 -1.1369 0.3229 + 95ILE HG1271250 3.979 12.232 17.077 -0.9013 1.0158 0.6862 + 95ILE CD71251 4.023 12.015 17.111 0.1681 -0.2508 0.7830 + 95ILE HD171252 4.012 11.986 17.004 -0.9254 -1.7846 1.2872 + 95ILE HD271253 3.995 11.928 17.174 -1.0510 -1.8201 -1.7864 + 95ILE HD371254 4.129 12.041 17.134 0.1952 -0.0821 0.4694 + 95ILE C71255 3.607 12.273 16.996 0.4293 -0.7374 -0.0140 + 95ILE O71256 3.613 12.336 16.889 -0.8418 0.4112 -0.1937 + 96THR N71257 3.494 12.221 17.041 -0.0813 0.3675 -0.1223 + 96THR HN71258 3.496 12.159 17.118 -1.8836 0.3530 -0.0451 + 96THR CA71259 3.359 12.244 16.974 0.1480 -0.1138 0.4573 + 96THR HA71260 3.376 12.228 16.869 -2.0973 1.7070 -0.2697 + 96THR CB71261 3.248 12.144 17.014 -0.1152 -0.4599 0.6174 + 96THR HB71262 3.238 12.144 17.125 0.4929 -0.1413 0.6768 + 96THR OG171263 3.286 12.015 16.962 -0.7453 0.4817 -0.3017 + 96THR HG171264 3.375 12.010 16.997 0.0844 0.2742 -2.2878 + 96THR CG271265 3.111 12.172 16.948 -0.1712 -0.7962 0.5212 + 96THR HG2171266 3.064 12.260 16.998 -1.4500 0.2090 -2.2580 + 96THR HG2271267 3.038 12.095 16.979 -0.1089 0.0728 3.0762 + 96THR HG2371268 3.126 12.175 16.838 -0.9825 -1.8536 0.3704 + 96THR C71269 3.316 12.393 16.963 0.3678 -0.1164 0.1000 + 96THR O71270 3.257 12.437 16.865 -0.3895 0.0076 0.3741 + 97PHE N71271 3.335 12.472 17.069 0.6457 -0.2040 -0.2761 + 97PHE HN71272 3.368 12.432 17.154 0.4311 1.2191 0.5217 + 97PHE CA71273 3.298 12.613 17.079 -0.1153 -0.7890 -0.2473 + 97PHE HA71274 3.194 12.627 17.056 -0.6933 0.6065 2.6661 + 97PHE CB71275 3.323 12.671 17.221 0.5831 -0.1893 0.8816 + 97PHE HB171276 3.328 12.781 17.212 0.8434 -0.2924 -0.6563 + 97PHE HB271277 3.428 12.644 17.245 1.9241 2.0665 -1.7933 + 97PHE CG71278 3.238 12.629 17.342 -0.8797 -0.4005 0.5078 + 97PHE CD171279 3.102 12.608 17.341 -0.0130 0.6304 0.3793 + 97PHE HD171280 3.061 12.615 17.241 -0.3692 0.4511 0.5084 + 97PHE CE171281 3.027 12.584 17.460 0.1279 0.1158 0.2884 + 97PHE HE171282 2.924 12.553 17.453 -1.0336 2.9805 2.6839 + 97PHE CZ71283 3.095 12.586 17.581 0.3150 -1.0594 0.0619 + 97PHE HZ71284 3.047 12.556 17.673 -1.5320 0.1814 -0.4488 + 97PHE CD271285 3.300 12.638 17.466 0.2718 0.4458 0.1495 + 97PHE HD271286 3.402 12.671 17.473 0.7005 -0.5235 -1.1228 + 97PHE CE271287 3.233 12.615 17.586 -0.4696 0.0681 -0.6776 + 97PHE HE271288 3.286 12.610 17.680 -0.9837 0.6251 -0.3462 + 97PHE C71289 3.370 12.697 16.976 0.5274 -0.2572 -0.3190 + 97PHE O71290 3.309 12.778 16.905 0.0821 0.8838 -0.3306 + 98ALA N71291 3.504 12.676 16.952 0.8319 0.0415 0.0159 + 98ALA HN71292 3.552 12.601 16.995 1.1450 -0.1623 -0.6705 + 98ALA CA71293 3.572 12.753 16.844 0.8019 0.3957 -0.7743 + 98ALA HA71294 3.529 12.852 16.843 -0.5310 -0.1426 0.7200 + 98ALA CB71295 3.724 12.756 16.881 -0.3806 0.4561 -0.5078 + 98ALA HB171296 3.775 12.832 16.817 0.0726 0.4716 -0.1268 + 98ALA HB271297 3.767 12.655 16.866 2.1408 0.7520 3.3321 + 98ALA HB371298 3.731 12.774 16.990 -0.2550 0.3815 -0.5040 + 98ALA C71299 3.553 12.693 16.709 -0.1020 0.1275 -0.1027 + 98ALA O71300 3.546 12.771 16.614 -0.3637 -0.6911 -0.0005 + 99ALA N71301 3.524 12.565 16.691 0.3563 -0.1562 0.0747 + 99ALA HN71302 3.525 12.510 16.774 -0.9124 0.0754 0.2604 + 99ALA CA71303 3.464 12.503 16.574 -0.4430 0.5656 0.0636 + 99ALA HA71304 3.526 12.528 16.489 -0.7060 2.1297 0.3122 + 99ALA CB71305 3.455 12.350 16.593 -0.1508 0.1984 -0.1872 + 99ALA HB171306 3.409 12.323 16.690 1.0048 0.9955 0.6207 + 99ALA HB271307 3.557 12.306 16.599 -0.1821 -0.0776 -1.3277 + 99ALA HB371308 3.402 12.295 16.513 -0.5877 -1.7465 1.3823 + 99ALA C71309 3.328 12.565 16.535 0.5669 -0.2123 0.1233 + 99ALA O71310 3.311 12.602 16.422 0.2653 -0.8665 -0.0779 + 100PHE N71311 3.231 12.575 16.626 -0.1621 -0.4960 -0.5120 + 100PHE HN71312 3.246 12.542 16.718 -1.3403 2.6162 0.9286 + 100PHE CA71313 3.104 12.641 16.604 -0.0741 0.2623 -0.3542 + 100PHE HA71314 3.063 12.593 16.517 -2.2260 -0.3558 0.9317 + 100PHE CB71315 3.006 12.606 16.719 -0.0902 0.2319 0.1587 + 100PHE HB171316 3.064 12.627 16.811 0.8083 -2.6706 0.3527 + 100PHE HB271317 2.974 12.500 16.716 2.1797 -0.4936 -1.7002 + 100PHE CG71318 2.883 12.699 16.713 -0.6149 0.7558 0.1303 + 100PHE CD171319 2.789 12.654 16.620 -0.0795 0.1883 -0.6130 + 100PHE HD171320 2.804 12.568 16.556 -0.8786 0.0725 -0.6528 + 100PHE CE171321 2.661 12.719 16.608 0.1590 0.4133 0.0518 + 100PHE HE171322 2.592 12.678 16.535 1.5100 -1.1326 -0.4211 + 100PHE CZ71323 2.636 12.826 16.697 -0.5307 0.1023 -0.0174 + 100PHE HZ71324 2.541 12.877 16.705 -0.3016 0.3011 1.7455 + 100PHE CD271325 2.862 12.808 16.794 0.1805 0.5065 -0.2898 + 100PHE HD271326 2.930 12.852 16.865 1.6766 -0.6313 -0.9693 + 100PHE CE271327 2.740 12.869 16.785 -0.9822 0.0815 0.1018 + 100PHE HE271328 2.721 12.957 16.844 2.6688 0.4614 0.8982 + 100PHE C71329 3.117 12.789 16.568 0.1437 0.2565 0.0523 + 100PHE O71330 3.055 12.831 16.472 -0.3019 0.3640 0.0705 + 101LEU N71331 3.195 12.863 16.637 -0.0154 -0.0513 -0.3378 + 101LEU HN71332 3.242 12.821 16.715 -0.6481 -1.8455 -0.8811 + 101LEU CA71333 3.221 13.005 16.618 0.6669 0.3548 0.1704 + 101LEU HA71334 3.129 13.055 16.594 0.4806 -0.0354 0.0731 + 101LEU CB71335 3.274 13.073 16.746 0.1024 -0.4997 -0.0874 + 101LEU HB171336 3.319 13.170 16.718 0.3988 -0.2440 1.2026 + 101LEU HB271337 3.361 13.018 16.789 0.8970 0.9680 0.2368 + 101LEU CG71338 3.166 13.097 16.855 0.5447 -0.2083 -0.7246 + 101LEU HG71339 3.129 12.995 16.877 -1.4599 0.7518 0.6668 + 101LEU CD171340 3.239 13.151 16.988 0.3212 0.6591 0.1081 + 101LEU HD1171341 3.175 13.141 17.078 -1.0465 -1.8185 -1.0260 + 101LEU HD1271342 3.261 13.256 16.959 -1.5334 0.9485 -0.3664 + 101LEU HD1371343 3.332 13.092 17.000 -0.6231 -0.4691 2.7847 + 101LEU CD271344 3.049 13.181 16.819 -0.8459 -0.0564 0.5503 + 101LEU HD2171345 2.987 13.145 16.734 -0.0231 -0.1610 -0.0129 + 101LEU HD2271346 3.078 13.287 16.804 -0.9418 -0.1853 -0.6361 + 101LEU HD2371347 2.983 13.187 16.908 -0.9015 1.3145 0.4273 + 101LEU C71348 3.294 13.037 16.494 -0.0419 0.6860 0.5059 + 101LEU O71349 3.292 13.151 16.435 -0.2605 0.4637 -0.2375 + 102THR N71350 3.368 12.944 16.434 0.5396 -0.2460 0.1833 + 102THR HN71351 3.374 12.859 16.487 -0.4760 0.4993 1.5630 + 102THR CA71352 3.433 12.969 16.308 0.6172 0.4001 -0.0186 + 102THR HA71353 3.442 13.075 16.292 -3.4790 0.9076 -0.1339 + 102THR CB71354 3.569 12.915 16.320 0.0966 0.0861 0.4877 + 102THR HB71355 3.570 12.804 16.320 -0.8670 -0.1115 -3.8522 + 102THR OG171356 3.632 12.955 16.440 -0.0784 0.1385 0.2173 + 102THR HG171357 3.598 12.886 16.497 -2.1289 0.6801 -0.2575 + 102THR CG271358 3.660 12.957 16.204 0.1052 0.0059 -0.3088 + 102THR HG2171359 3.617 12.922 16.108 -1.1876 1.0359 -0.1282 + 102THR HG2271360 3.752 12.901 16.231 0.6362 1.2034 0.4387 + 102THR HG2371361 3.675 13.067 16.210 -1.0251 0.1020 2.0002 + 102THR C71362 3.349 12.901 16.197 -0.0050 0.0015 0.0462 + 102THR O71363 3.394 12.875 16.088 -0.4223 -0.1540 0.0322 + 103GLY N71364 3.228 12.861 16.235 0.7969 -0.2543 -0.2118 + 103GLY HN71365 3.201 12.893 16.325 1.2474 0.1081 -0.2017 + 103GLY CA71366 3.134 12.800 16.140 -0.2405 -0.7487 -0.5979 + 103GLY HA171367 3.120 12.866 16.056 -0.2023 -0.7118 -0.5755 + 103GLY HA271368 3.042 12.782 16.193 -0.8788 -0.8999 -1.7321 + 103GLY C71369 3.171 12.660 16.080 -0.0470 0.1286 0.0954 + 103GLY O71370 3.124 12.634 15.969 0.5431 0.1284 -0.0284 + 104LEU N71371 3.233 12.575 16.157 -0.7814 -0.0493 0.0196 + 104LEU HN71372 3.266 12.599 16.248 2.9859 0.1957 -1.2459 + 104LEU CA71373 3.278 12.448 16.102 -0.1010 -0.3030 -0.8041 + 104LEU HA71374 3.278 12.448 15.994 0.5625 -0.7679 -0.8098 + 104LEU CB71375 3.424 12.417 16.157 -0.0790 -0.0580 -0.0255 + 104LEU HB171376 3.464 12.328 16.103 -0.9601 0.6616 -1.9376 + 104LEU HB271377 3.425 12.385 16.263 -2.7919 -0.4863 -0.0619 + 104LEU CG71378 3.528 12.530 16.143 -0.3682 -0.0966 -0.3205 + 104LEU HG71379 3.488 12.614 16.204 1.9910 -0.3780 1.7833 + 104LEU CD171380 3.664 12.502 16.214 0.6924 -0.2176 0.1108 + 104LEU HD1171381 3.644 12.448 16.309 1.4029 0.0437 0.4198 + 104LEU HD1271382 3.709 12.598 16.249 1.8767 -1.4260 2.0738 + 104LEU HD1371383 3.728 12.446 16.142 -2.0504 -2.1797 -0.9457 + 104LEU CD271384 3.564 12.571 15.998 0.2274 -0.3632 -0.3416 + 104LEU HD2171385 3.653 12.636 16.006 -1.2765 1.6258 1.5618 + 104LEU HD2271386 3.489 12.640 15.955 0.4862 0.5198 0.5792 + 104LEU HD2371387 3.601 12.490 15.932 1.5774 0.8868 -1.1651 + 104LEU C71388 3.189 12.329 16.137 0.5877 0.4450 -0.5535 + 104LEU O71389 3.198 12.221 16.074 -0.4154 0.0056 0.6064 + 105ILE N71390 3.086 12.347 16.221 -0.0601 -0.2955 0.3090 + 105ILE HN71391 3.082 12.436 16.264 0.8489 -0.5125 0.8691 + 105ILE CA71392 2.981 12.251 16.251 0.2104 -0.0622 -0.1401 + 105ILE HA71393 2.969 12.181 16.170 -1.1768 1.7318 -1.5908 + 105ILE CB71394 3.018 12.161 16.379 -0.2568 0.4187 0.0579 + 105ILE HB71395 3.094 12.091 16.338 -0.4086 -0.3241 1.0037 + 105ILE CG271396 3.079 12.242 16.499 -0.4310 -0.9186 0.2246 + 105ILE HG2171397 3.176 12.291 16.473 -1.1379 2.2952 2.9886 + 105ILE HG2271398 3.083 12.184 16.593 0.2750 1.6756 1.8828 + 105ILE HG2371399 3.012 12.323 16.535 -1.2645 -1.9131 0.9708 + 105ILE CG171400 2.906 12.062 16.429 -0.2518 -0.1417 0.8547 + 105ILE HG1171401 2.831 12.036 16.352 -0.8792 3.2204 0.2012 + 105ILE HG1271402 2.839 12.113 16.501 -2.3103 0.5312 -1.4074 + 105ILE CD71403 2.964 11.936 16.487 -0.0662 -0.3985 0.0351 + 105ILE HD171404 2.996 11.962 16.590 -1.1671 -0.4762 0.4115 + 105ILE HD271405 3.046 11.900 16.421 0.0242 -0.5125 0.2111 + 105ILE HD371406 2.884 11.859 16.491 -0.4606 0.0742 2.4430 + 105ILE C71407 2.841 12.314 16.268 0.0255 0.1876 -0.9001 + 105ILE O71408 2.827 12.425 16.320 0.1513 0.3787 -0.1253 + 106SER N71409 2.740 12.243 16.216 0.1202 0.5076 -0.2340 + 106SER HN71410 2.758 12.148 16.191 -1.3648 -0.2321 1.2788 + 106SER CA71411 2.602 12.284 16.211 0.7888 0.0214 0.2562 + 106SER HA71412 2.599 12.385 16.175 0.1942 0.7873 2.3206 + 106SER CB71413 2.515 12.185 16.120 0.1332 -0.7221 -0.4286 + 106SER HB171414 2.530 12.207 16.012 -1.6797 0.5932 -0.4519 + 106SER HB271415 2.408 12.212 16.133 0.9385 2.4683 0.2624 + 106SER OG71416 2.550 12.049 16.135 0.0018 -0.5240 -0.4251 + 106SER HG171417 2.635 12.034 16.092 1.0434 -2.4252 2.0280 + 106SER C71418 2.543 12.290 16.353 0.1111 -0.6298 -0.7384 + 106SER O71419 2.597 12.237 16.449 0.0161 0.2582 0.2963 + 107LEU N71420 2.443 12.381 16.380 0.1184 -0.3572 0.3807 + 107LEU HN71421 2.403 12.432 16.304 -0.4545 -0.5025 0.5780 + 107LEU CA71422 2.383 12.413 16.503 0.9213 0.7168 -0.0407 + 107LEU HA71423 2.459 12.454 16.568 1.6542 -0.2042 -0.2963 + 107LEU CB71424 2.282 12.532 16.485 0.6553 0.4596 1.0907 + 107LEU HB171425 2.210 12.489 16.412 0.4115 1.8483 0.4797 + 107LEU HB271426 2.333 12.621 16.442 1.2981 -0.7335 -0.7393 + 107LEU CG71427 2.202 12.576 16.613 -0.5173 0.2652 -0.2027 + 107LEU HG71428 2.154 12.488 16.662 1.8304 -2.1719 -2.0330 + 107LEU CD171429 2.296 12.638 16.717 0.6303 -0.1544 -0.2247 + 107LEU HD1171430 2.249 12.675 16.811 0.8055 0.9904 -0.5754 + 107LEU HD1271431 2.345 12.725 16.668 -1.7052 0.5509 -1.4680 + 107LEU HD1371432 2.379 12.570 16.748 0.1209 -0.9790 -0.6258 + 107LEU CD271433 2.096 12.676 16.576 -0.0840 -0.1860 -0.3107 + 107LEU HD2171434 2.155 12.769 16.564 1.6756 -1.2812 -0.4898 + 107LEU HD2271435 2.028 12.684 16.664 1.4657 0.2634 0.8883 + 107LEU HD2371436 2.034 12.642 16.491 -0.8882 -0.0727 0.2110 + 107LEU C71437 2.314 12.290 16.571 -1.1318 -0.3457 -0.2848 + 107LEU O71438 2.322 12.274 16.696 0.2126 -0.6750 0.4157 + 108SER N71439 2.240 12.205 16.495 0.1741 -0.1637 -0.7443 + 108SER HN71440 2.225 12.224 16.399 -2.0986 -0.8064 -0.5723 + 108SER CA71441 2.181 12.082 16.542 -0.7896 0.4611 0.8972 + 108SER HA71442 2.121 12.105 16.628 -1.0992 -0.4144 0.9294 + 108SER CB71443 2.090 12.014 16.429 -0.2088 0.4805 0.1125 + 108SER HB171444 1.995 12.071 16.423 -0.2083 0.3310 -2.6034 + 108SER HB271445 2.064 11.911 16.464 1.1178 -0.2527 -0.9584 + 108SER OG71446 2.152 11.998 16.305 -0.3882 -0.3174 0.0882 + 108SER HG171447 2.143 12.082 16.259 -0.0695 -0.2468 0.1578 + 108SER C71448 2.291 11.974 16.584 -0.1176 -0.2774 0.3925 + 108SER O71449 2.288 11.909 16.691 -0.1673 -0.6681 -0.1684 + 109LYS N71450 2.400 11.959 16.499 0.0877 -0.6441 0.0128 + 109LYS HN71451 2.396 11.991 16.405 -2.6550 -0.4669 0.0994 + 109LYS CA71452 2.504 11.862 16.542 0.3083 -0.8715 0.1262 + 109LYS HA71453 2.460 11.779 16.594 1.3809 -1.6590 -0.1943 + 109LYS CB71454 2.587 11.832 16.419 -0.1648 -0.6384 -0.1065 + 109LYS HB171455 2.671 11.765 16.445 0.2245 0.1929 0.8742 + 109LYS HB271456 2.636 11.925 16.382 0.9573 -1.5735 -1.0302 + 109LYS CG71457 2.501 11.776 16.306 -0.6859 -0.5611 0.4536 + 109LYS HG171458 2.444 11.855 16.254 0.7492 0.5113 0.4544 + 109LYS HG271459 2.427 11.698 16.335 -0.4889 -1.1388 -0.5321 + 109LYS CD71460 2.580 11.713 16.188 -0.1789 -0.4293 0.2831 + 109LYS HD171461 2.625 11.613 16.204 1.1155 -0.0297 -0.6625 + 109LYS HD271462 2.656 11.790 16.161 0.2462 -1.5755 -2.0467 + 109LYS CE71463 2.495 11.703 16.056 -0.1265 -0.0198 0.3614 + 109LYS HE171464 2.568 11.675 15.977 1.7989 -0.1763 2.1107 + 109LYS HE271465 2.434 11.788 16.020 0.2867 0.0180 -0.2655 + 109LYS NZ71466 2.393 11.591 16.064 0.4676 0.1763 0.4110 + 109LYS HZ171467 2.312 11.627 16.118 0.6063 0.3069 0.5328 + 109LYS HZ271468 2.428 11.506 16.113 0.0207 -0.1398 0.1881 + 109LYS HZ371469 2.356 11.570 15.970 -0.6848 2.4138 0.3142 + 109LYS C71470 2.593 11.924 16.647 0.5737 0.0907 -0.6942 + 109LYS O71471 2.657 11.849 16.723 -0.1809 0.3105 0.2183 + 110THR N71472 2.597 12.058 16.666 0.0726 0.2798 0.2327 + 110THR HN71473 2.550 12.115 16.598 0.4877 -0.4407 -0.6788 + 110THR CA71474 2.654 12.127 16.773 -0.2177 -0.0724 -0.2776 + 110THR HA71475 2.756 12.090 16.780 -0.6027 -0.9990 0.8396 + 110THR CB71476 2.665 12.277 16.748 -0.5530 0.7551 -0.1497 + 110THR HB71477 2.569 12.326 16.720 -0.9704 -0.4471 -0.8970 + 110THR OG171478 2.763 12.311 16.653 -0.1312 0.3213 -0.3545 + 110THR HG171479 2.737 12.266 16.572 -1.5071 0.8245 -0.2226 + 110THR CG271480 2.718 12.339 16.879 -0.6924 -0.0398 -0.4826 + 110THR HG2171481 2.651 12.335 16.968 0.2815 -2.6068 0.2228 + 110THR HG2271482 2.747 12.442 16.850 -1.0346 0.3700 0.5920 + 110THR HG2371483 2.806 12.283 16.917 -2.5928 -3.0438 -0.1956 + 110THR C71484 2.582 12.090 16.906 -0.1294 -0.6056 0.1889 + 110THR O71485 2.652 12.062 17.004 0.7212 -0.0313 0.2688 + 111PHE N71486 2.454 12.086 16.905 0.2129 0.2110 -0.6897 + 111PHE HN71487 2.419 12.137 16.827 1.9190 -0.8709 -2.2434 + 111PHE CA71488 2.364 12.038 17.013 0.3726 0.0253 0.6823 + 111PHE HA71489 2.401 12.097 17.096 1.7791 1.1365 -0.6609 + 111PHE CB71490 2.219 12.088 16.996 -0.3031 -0.0988 0.2815 + 111PHE HB171491 2.155 12.037 17.071 0.0779 -0.9494 0.0341 + 111PHE HB271492 2.180 12.050 16.899 -0.7086 -1.5280 0.9758 + 111PHE CG71493 2.201 12.239 17.021 -0.2349 0.3642 0.3017 + 111PHE CD171494 2.130 12.319 16.938 0.5472 -0.5921 -0.3181 + 111PHE HD171495 2.083 12.285 16.846 -1.6206 1.0764 0.1026 + 111PHE CE171496 2.111 12.461 16.959 1.2210 0.5023 -0.4341 + 111PHE HE171497 2.067 12.527 16.886 -2.3978 2.5489 3.1305 + 111PHE CZ71498 2.170 12.518 17.075 -1.4021 0.2294 0.0935 + 111PHE HZ71499 2.166 12.625 17.092 -2.3130 -0.2017 3.1010 + 111PHE CD271500 2.250 12.296 17.144 -0.2778 -0.5740 0.9620 + 111PHE HD271501 2.301 12.241 17.222 -1.0676 -1.9237 0.5642 + 111PHE CE271502 2.234 12.435 17.164 0.1840 -0.0039 -0.3502 + 111PHE HE271503 2.271 12.481 17.255 -0.1600 1.7043 -1.0506 + 111PHE C71504 2.383 11.892 17.049 -0.4227 -0.0079 0.4398 + 111PHE O71505 2.407 11.863 17.168 0.0457 0.0776 0.2295 + 112ILE N71506 2.374 11.802 16.946 0.1298 0.1127 -0.3170 + 112ILE HN71507 2.359 11.837 16.853 -0.6419 3.3265 0.8817 + 112ILE CA71508 2.396 11.662 16.975 -0.6791 0.3496 1.2995 + 112ILE HA71509 2.333 11.628 17.056 -1.7213 -1.3773 -0.1548 + 112ILE CB71510 2.365 11.577 16.848 0.4485 0.1915 -0.1889 + 112ILE HB71511 2.435 11.613 16.769 -1.1435 1.8854 -0.8912 + 112ILE CG271512 2.403 11.429 16.874 -0.2859 -1.0769 0.3906 + 112ILE HG2171513 2.380 11.367 16.785 0.3536 -0.1619 -0.4407 + 112ILE HG2271514 2.349 11.398 16.966 -1.7899 -0.4994 -0.2612 + 112ILE HG2371515 2.513 11.427 16.890 -0.3045 -1.1818 0.5094 + 112ILE CG171516 2.216 11.594 16.809 0.4580 0.8184 -0.0653 + 112ILE HG1171517 2.198 11.519 16.728 1.6436 -1.7915 1.9376 + 112ILE HG1271518 2.188 11.696 16.775 3.2563 1.5918 -0.2821 + 112ILE CD71519 2.112 11.557 16.919 -0.1804 0.8419 -0.1651 + 112ILE HD171520 2.017 11.593 16.873 -0.4139 -1.0308 -1.2235 + 112ILE HD271521 2.124 11.614 17.014 -1.5006 0.2242 0.4038 + 112ILE HD371522 2.120 11.451 16.948 0.3455 1.6553 3.0952 + 112ILE C71523 2.541 11.639 17.019 -0.4840 0.0873 -0.8643 + 112ILE O71524 2.561 11.565 17.115 -0.3465 -0.3731 0.1253 + 113TYR N71525 2.648 11.695 16.955 0.0562 -0.8254 -0.3038 + 113TYR HN71526 2.637 11.763 16.883 2.1355 -0.8402 -0.7185 + 113TYR CA71527 2.788 11.664 16.983 0.7503 -0.1401 -0.7898 + 113TYR HA71528 2.801 11.556 16.981 -1.1158 -0.4023 -2.0226 + 113TYR CB71529 2.878 11.704 16.862 -1.1933 -0.1138 0.0162 + 113TYR HB171530 2.863 11.813 16.844 0.2521 0.1078 0.0700 + 113TYR HB271531 2.849 11.641 16.776 3.4873 0.2267 -2.1124 + 113TYR CG71532 3.028 11.670 16.863 -0.1252 -0.7257 -1.0345 + 113TYR CD171533 3.082 11.573 16.945 -0.3711 0.3614 -0.1878 + 113TYR HD171534 3.019 11.505 17.001 -0.0158 0.3740 0.2280 + 113TYR CE171535 3.225 11.558 16.943 0.4545 -0.3255 -0.4274 + 113TYR HE171536 3.269 11.486 17.010 1.2067 -0.2601 -0.8425 + 113TYR CZ71537 3.303 11.641 16.858 -0.4233 1.1036 -0.6327 + 113TYR OH71538 3.447 11.624 16.850 0.1331 -0.7447 0.2556 + 113TYR HH71539 3.478 11.558 16.912 0.5634 -0.4149 0.3932 + 113TYR CD271540 3.101 11.751 16.774 0.1554 0.6113 0.4306 + 113TYR HD271541 3.043 11.820 16.713 -1.8487 -0.8946 0.5303 + 113TYR CE271542 3.237 11.736 16.779 -0.0510 -0.1518 -0.7736 + 113TYR HE271543 3.311 11.787 16.719 -0.1695 -0.0749 -0.8531 + 113TYR C71544 2.832 11.697 17.127 0.2972 -0.4095 -0.2069 + 113TYR O71545 2.901 11.623 17.198 -0.1805 0.3399 -0.6524 + 114ILE N71546 2.791 11.823 17.172 -0.2147 0.3840 -0.0801 + 114ILE HN71547 2.749 11.883 17.104 -3.4871 -0.5442 0.9518 + 114ILE CA71548 2.802 11.875 17.314 -0.6659 0.1816 0.0334 + 114ILE HA71549 2.906 11.859 17.341 -0.4202 -0.1239 -1.0427 + 114ILE CB71550 2.795 12.027 17.317 0.8233 -0.0403 -0.3367 + 114ILE HB71551 2.707 12.072 17.267 0.1905 0.5171 1.2178 + 114ILE CG271552 2.778 12.069 17.464 0.0970 0.2756 -0.5714 + 114ILE HG2171553 2.755 12.177 17.480 0.4087 0.4680 -1.4017 + 114ILE HG2271554 2.875 12.042 17.511 0.2939 -2.6810 -2.4548 + 114ILE HG2371555 2.693 12.018 17.516 0.4483 -1.1417 -1.3437 + 114ILE CG171556 2.919 12.092 17.248 -0.3788 0.0243 -0.2106 + 114ILE HG1171557 2.926 12.076 17.138 -0.4989 1.0508 -0.3820 + 114ILE HG1271558 3.007 12.040 17.290 0.0054 1.5643 1.0062 + 114ILE CD71559 2.936 12.240 17.268 0.0731 0.1511 -0.0025 + 114ILE HD171560 3.020 12.287 17.214 -1.0852 1.7831 -0.4722 + 114ILE HD271561 2.952 12.267 17.375 0.3059 0.4861 -0.1206 + 114ILE HD371562 2.840 12.285 17.234 0.5181 1.3287 0.2519 + 114ILE C71563 2.714 11.792 17.419 -0.5483 0.6714 -0.4207 + 114ILE O71564 2.772 11.741 17.518 -0.2703 -0.0289 -0.3079 + 115LEU N71565 2.587 11.763 17.396 0.1399 0.8933 -0.3463 + 115LEU HN71566 2.541 11.803 17.317 -1.0761 -0.4041 -0.3448 + 115LEU CA71567 2.498 11.669 17.476 0.0500 0.1020 -0.4095 + 115LEU HA71568 2.476 11.712 17.573 -2.6439 2.5612 -1.9356 + 115LEU CB71569 2.366 11.659 17.404 -0.1132 0.6034 -0.6247 + 115LEU HB171570 2.385 11.602 17.310 -0.4477 -1.6303 0.5931 + 115LEU HB271571 2.333 11.763 17.384 1.3807 1.2694 0.2822 + 115LEU CG71572 2.251 11.582 17.472 0.5718 0.2998 0.1578 + 115LEU HG71573 2.290 11.487 17.514 0.5675 0.9906 1.8142 + 115LEU CD171574 2.204 11.650 17.604 -0.1113 0.4444 0.0457 + 115LEU HD1171575 2.171 11.753 17.580 -0.5788 0.6474 1.4578 + 115LEU HD1271576 2.279 11.654 17.686 0.5303 3.3078 -0.5597 + 115LEU HD1371577 2.114 11.598 17.643 0.0486 -0.6070 -0.9355 + 115LEU CD271578 2.131 11.553 17.377 -0.7355 0.8271 0.2158 + 115LEU HD2171579 2.081 11.649 17.351 -1.0231 0.9424 1.1833 + 115LEU HD2271580 2.066 11.471 17.415 2.0794 -0.9476 1.5248 + 115LEU HD2371581 2.182 11.521 17.283 0.5894 0.9067 0.8925 + 115LEU C71582 2.560 11.533 17.503 0.0246 0.0363 0.3951 + 115LEU O71583 2.543 11.472 17.605 -0.7731 0.1283 -0.3014 + 116ALA N71584 2.635 11.479 17.401 -0.5047 -0.0603 0.0732 + 116ALA HN71585 2.642 11.529 17.314 -1.0532 -0.7529 -0.3813 + 116ALA CA71586 2.713 11.354 17.410 -0.6381 0.5033 0.7642 + 116ALA HA71587 2.646 11.282 17.455 -1.7389 2.4958 2.4888 + 116ALA CB71588 2.759 11.312 17.260 0.5541 -0.2113 -1.2078 + 116ALA HB171589 2.841 11.374 17.220 -1.7971 4.1922 0.1703 + 116ALA HB271590 2.663 11.310 17.204 -1.1041 -0.2119 1.4177 + 116ALA HB371591 2.794 11.207 17.257 1.4803 -0.0472 1.4794 + 116ALA C71592 2.827 11.354 17.517 0.0892 -0.1807 -0.2279 + 116ALA O71593 2.836 11.260 17.594 -0.0090 0.1642 -0.1588 + 117GLN N71594 2.909 11.466 17.519 0.6239 0.3783 0.9830 + 117GLN HN71595 2.890 11.535 17.449 2.6799 -0.6060 -0.6445 + 117GLN CA71596 3.014 11.479 17.622 0.1119 0.8168 0.0279 + 117GLN HA71597 3.082 11.395 17.617 0.4700 1.1526 -0.8807 + 117GLN CB71598 3.092 11.612 17.597 -0.4135 -0.2592 0.6814 + 117GLN HB171599 3.180 11.610 17.665 0.3652 0.8676 -0.2296 + 117GLN HB271600 3.030 11.701 17.618 1.8412 1.9391 -1.2212 + 117GLN CG71601 3.162 11.622 17.457 0.1140 0.4262 -0.4485 + 117GLN HG171602 3.259 11.672 17.477 1.1025 -0.4129 -2.7793 + 117GLN HG271603 3.103 11.692 17.394 -0.9837 -1.0947 -1.2003 + 117GLN CD71604 3.198 11.495 17.385 0.6748 -0.6330 0.2381 + 117GLN OE171605 3.290 11.423 17.430 0.2668 -0.4218 0.2418 + 117GLN NE271606 3.117 11.467 17.277 -0.7723 0.6772 0.3537 + 117GLN HE2171607 3.039 11.520 17.245 -1.1658 -0.7267 -1.1807 + 117GLN HE2271608 3.142 11.388 17.220 -1.3612 0.9519 -0.3021 + 117GLN C71609 2.946 11.477 17.761 0.3408 -0.0796 0.5950 + 117GLN O71610 2.990 11.411 17.848 0.5170 0.3314 0.1311 + 118CYS N71611 2.839 11.562 17.780 -0.0535 -0.4738 -0.1429 + 118CYS HN71612 2.785 11.604 17.708 -0.7808 0.3389 0.8421 + 118CYS CA71613 2.782 11.577 17.911 0.0824 -0.3143 -0.7301 + 118CYS HA71614 2.865 11.595 17.978 -0.6889 -1.3890 0.5647 + 118CYS CB71615 2.661 11.684 17.900 0.1394 0.0627 0.5385 + 118CYS HB171616 2.619 11.704 18.001 -2.3229 1.6135 -0.6719 + 118CYS HB271617 2.587 11.635 17.834 0.3145 -0.2864 0.6012 + 118CYS SG71618 2.707 11.840 17.813 0.0934 0.1724 0.1522 + 118CYS HG171619 2.759 11.796 17.700 1.0356 0.1831 0.5770 + 118CYS C71620 2.714 11.451 17.957 0.4771 0.3010 0.3463 + 118CYS O71621 2.719 11.417 18.076 0.0922 -0.2495 -0.3710 + 119VAL N71622 2.646 11.379 17.866 -0.5063 0.3079 0.1104 + 119VAL HN71623 2.645 11.414 17.773 0.4961 -1.0903 -0.4581 + 119VAL CA71624 2.602 11.244 17.901 0.0171 -0.1782 -0.2313 + 119VAL HA71625 2.537 11.248 17.987 -1.2581 -0.6078 -1.1315 + 119VAL CB71626 2.518 11.191 17.784 0.5609 0.2824 -0.2592 + 119VAL HB71627 2.567 11.206 17.685 -1.2791 -2.8496 -1.8011 + 119VAL CG171628 2.479 11.041 17.792 -0.2184 0.1992 0.6750 + 119VAL HG1171629 2.562 10.970 17.773 -0.3373 -0.0962 1.2408 + 119VAL HG1271630 2.390 11.019 17.728 0.8965 -3.4972 0.1940 + 119VAL HG1371631 2.440 11.023 17.894 -1.3090 2.1304 0.6558 + 119VAL CG271632 2.386 11.271 17.786 0.9322 -0.1874 -0.2961 + 119VAL HG2171633 2.313 11.228 17.857 0.1326 1.6864 0.0762 + 119VAL HG2271634 2.346 11.266 17.682 0.9370 -1.6851 -0.2425 + 119VAL HG2371635 2.406 11.378 17.806 0.8950 -0.2216 -0.0751 + 119VAL C71636 2.712 11.143 17.924 0.4087 -0.4850 -0.7140 + 119VAL O71637 2.705 11.066 18.020 0.2388 -0.2550 -0.2657 + 120GLY N71638 2.820 11.140 17.846 -0.1624 0.0337 -0.4239 + 120GLY HN71639 2.827 11.204 17.770 0.6985 0.4599 0.0016 + 120GLY CA71640 2.935 11.061 17.882 -0.2105 -0.4711 -0.7792 + 120GLY HA171641 3.011 11.079 17.806 -0.1679 -1.8110 -1.0878 + 120GLY HA271642 2.901 10.960 17.863 -0.5594 -0.7261 1.0645 + 120GLY C71643 2.999 11.091 18.017 -0.1254 -0.6078 -0.3573 + 120GLY O71644 3.015 11.005 18.105 0.0849 0.4383 -0.2393 + 121ALA N71645 3.020 11.222 18.047 0.3276 0.4526 0.2129 + 121ALA HN71646 3.004 11.288 17.974 -1.2986 -0.9306 -0.7606 + 121ALA CA71647 3.056 11.264 18.179 -0.9176 0.4691 0.6778 + 121ALA HA71648 3.149 11.216 18.204 -2.0094 -2.1239 0.1496 + 121ALA CB71649 3.063 11.418 18.185 -0.8427 0.4870 -0.2823 + 121ALA HB171650 2.991 11.473 18.120 0.7928 2.3518 -0.6230 + 121ALA HB271651 3.162 11.444 18.143 0.3892 -2.1157 0.8180 + 121ALA HB371652 3.065 11.451 18.291 1.5266 2.0878 -0.7581 + 121ALA C71653 2.971 11.223 18.295 -0.3483 -0.0187 0.6015 + 121ALA O71654 3.021 11.191 18.403 0.0156 0.5089 0.0557 + 122ILE N71655 2.836 11.218 18.278 0.2549 -0.0190 -0.4312 + 122ILE HN71656 2.799 11.248 18.191 -1.9681 -0.7878 0.1804 + 122ILE CA71657 2.730 11.162 18.368 -0.0840 -0.0028 0.0264 + 122ILE HA71658 2.766 11.209 18.458 3.3610 -0.5069 -0.9482 + 122ILE CB71659 2.599 11.202 18.329 -1.1968 -0.5313 -0.1056 + 122ILE HB71660 2.580 11.206 18.219 -1.1627 -1.7648 -0.1743 + 122ILE CG271661 2.486 11.106 18.375 -0.5605 -0.1928 0.5309 + 122ILE HG2171662 2.398 11.159 18.332 0.0583 -0.4171 -1.1041 + 122ILE HG2271663 2.485 11.115 18.486 -1.9204 -1.4151 0.6537 + 122ILE HG2371664 2.498 11.001 18.339 0.5785 0.2043 -0.3014 + 122ILE CG171665 2.586 11.350 18.371 0.3086 -0.2036 -0.2609 + 122ILE HG1171666 2.658 11.409 18.310 -0.9710 2.4285 0.6249 + 122ILE HG1271667 2.616 11.346 18.477 -0.7861 0.5294 0.0976 + 122ILE CD71668 2.447 11.412 18.367 -0.4056 -0.9622 -0.4354 + 122ILE HD171669 2.379 11.354 18.432 -0.2577 0.3446 0.9590 + 122ILE HD271670 2.413 11.421 18.262 0.4187 1.3600 -0.5570 + 122ILE HD371671 2.451 11.516 18.405 -0.0737 -1.9378 2.4535 + 122ILE C71672 2.745 11.019 18.401 0.2451 0.3071 0.8437 + 122ILE O71673 2.737 10.981 18.517 -0.0281 0.0435 0.0849 + 123PHE N71674 2.768 10.938 18.294 0.0887 0.2999 -0.1854 + 123PHE HN71675 2.751 10.970 18.201 1.8870 0.1680 -0.5978 + 123PHE CA71676 2.800 10.798 18.308 0.8778 0.3356 0.1034 + 123PHE HA71677 2.723 10.757 18.372 0.4960 0.3023 -0.3788 + 123PHE CB71678 2.817 10.722 18.170 -0.0958 -0.3274 -0.1424 + 123PHE HB171679 2.858 10.621 18.192 0.7232 -0.2641 -1.2936 + 123PHE HB271680 2.882 10.778 18.099 -1.8857 -1.1185 -2.5247 + 123PHE CG71681 2.690 10.725 18.087 0.2343 0.2325 -0.4901 + 123PHE CD171682 2.555 10.735 18.133 0.4792 -0.0236 0.4087 + 123PHE HD171683 2.531 10.758 18.236 -1.8327 4.3488 -0.8680 + 123PHE CE171684 2.448 10.737 18.041 0.3190 -0.4222 0.1330 + 123PHE HE171685 2.350 10.744 18.085 0.0161 1.1555 -0.7080 + 123PHE CZ71686 2.476 10.720 17.897 -0.0056 0.4182 0.4522 + 123PHE HZ71687 2.397 10.731 17.824 0.2953 2.4850 0.3784 + 123PHE CD271688 2.713 10.703 17.949 -0.3048 -0.2544 0.1050 + 123PHE HD271689 2.815 10.684 17.919 -0.0535 1.4965 -0.2337 + 123PHE CE271690 2.607 10.704 17.855 -0.3908 0.4374 0.0289 + 123PHE HE271691 2.641 10.701 17.752 0.2380 -0.6640 0.2524 + 123PHE C71692 2.931 10.766 18.392 -0.3010 0.0591 0.2483 + 123PHE O71693 2.940 10.674 18.474 0.2326 -0.1971 0.2229 + 124GLY N71694 3.041 10.839 18.355 0.5328 0.1567 -0.0363 + 124GLY HN71695 3.030 10.903 18.279 -0.6952 0.4489 0.3706 + 124GLY CA71696 3.170 10.840 18.428 -0.3378 -0.0319 1.0971 + 124GLY HA171697 3.236 10.915 18.386 -1.2950 0.7751 0.9948 + 124GLY HA271698 3.212 10.741 18.416 -0.7742 0.0227 -1.3413 + 124GLY C71699 3.171 10.862 18.572 0.0053 0.1356 0.5595 + 124GLY O71700 3.239 10.795 18.650 0.0211 0.0188 0.0058 + 125ALA N71701 3.103 10.971 18.612 0.3650 0.5745 0.1350 + 125ALA HN71702 3.083 11.051 18.556 -1.4146 -0.0557 -0.1545 + 125ALA CA71703 3.061 11.015 18.746 -0.0058 -0.6965 0.0000 + 125ALA HA71704 3.154 11.036 18.795 0.2147 -1.2863 -0.1542 + 125ALA CB71705 2.990 11.152 18.723 -0.0668 0.0277 0.8169 + 125ALA HB171706 2.991 11.222 18.809 -0.6250 0.1844 0.6962 + 125ALA HB271707 2.884 11.146 18.693 -0.1727 0.9462 0.9819 + 125ALA HB371708 3.042 11.209 18.643 -1.6824 -1.2547 -1.2378 + 125ALA C71709 2.976 10.918 18.829 0.4437 -0.0415 -0.0906 + 125ALA O71710 3.001 10.894 18.943 0.1157 0.0515 0.2894 + 126LEU N71711 2.873 10.857 18.768 -0.1016 -0.2807 0.0126 + 126LEU HN71712 2.849 10.870 18.672 1.2033 -0.0254 -0.2956 + 126LEU CA71713 2.800 10.743 18.833 -0.2536 -0.4793 0.6144 + 126LEU HA71714 2.764 10.781 18.927 -2.3747 1.3596 -0.8469 + 126LEU CB71715 2.681 10.696 18.750 -0.0305 0.1856 -0.1358 + 126LEU HB171716 2.633 10.604 18.789 0.1508 -0.1500 -0.6964 + 126LEU HB271717 2.712 10.684 18.644 -0.4192 -2.3655 -0.0138 + 126LEU CG71718 2.554 10.784 18.741 0.1499 0.0334 -0.3714 + 126LEU HG71719 2.592 10.884 18.710 -0.0513 -0.6060 -2.9257 + 126LEU CD171720 2.466 10.728 18.632 -0.6174 0.7069 -0.6581 + 126LEU HD1171721 2.442 10.622 18.657 0.6894 0.2309 -1.3346 + 126LEU HD1271722 2.512 10.722 18.531 3.0321 0.1925 0.8902 + 126LEU HD1371723 2.367 10.777 18.618 -1.2311 -0.0603 0.7341 + 126LEU CD271724 2.493 10.795 18.879 0.2696 0.1858 0.9351 + 126LEU HD2171725 2.401 10.858 18.881 -0.5435 -0.9216 0.1109 + 126LEU HD2271726 2.572 10.839 18.943 2.8473 0.1608 -1.9817 + 126LEU HD2371727 2.460 10.702 18.931 -1.7480 1.5237 2.1917 + 126LEU C71728 2.884 10.626 18.860 0.4864 -0.2028 -0.0279 + 126LEU O71729 2.878 10.570 18.973 -0.6110 -0.3076 0.0578 + 127ALA N71730 2.967 10.581 18.763 0.6141 -0.2758 0.2452 + 127ALA HN71731 2.970 10.623 18.673 2.6392 0.4358 0.6013 + 127ALA CA71732 3.061 10.473 18.790 0.2381 -0.6440 0.7695 + 127ALA HA71733 3.005 10.390 18.831 -1.8780 1.0052 1.4056 + 127ALA CB71734 3.123 10.444 18.653 0.6748 0.0840 0.9207 + 127ALA HB171735 3.041 10.424 18.581 1.6663 -1.2560 0.1168 + 127ALA HB271736 3.181 10.349 18.659 -0.2805 -0.5496 0.5494 + 127ALA HB371737 3.179 10.523 18.599 -0.8594 1.3206 1.0629 + 127ALA C71738 3.164 10.517 18.888 0.6505 0.4972 -0.0848 + 127ALA O71739 3.217 10.439 18.967 0.5251 0.1274 0.5755 + 128LEU N71740 3.207 10.645 18.890 0.0635 0.4149 0.2776 + 128LEU HN71741 3.195 10.705 18.812 2.5997 0.2710 -0.2843 + 128LEU CA71742 3.304 10.699 18.990 0.2432 0.1681 0.0137 + 128LEU HA71743 3.385 10.627 18.986 -0.1070 -0.1700 -1.7759 + 128LEU CB71744 3.352 10.843 18.953 -0.7309 -0.3540 0.3976 + 128LEU HB171745 3.264 10.911 18.960 -1.4743 -1.1277 -1.0745 + 128LEU HB271746 3.376 10.850 18.845 0.2894 -0.4188 0.6051 + 128LEU CG71747 3.479 10.910 19.015 -0.1058 -0.6465 0.2453 + 128LEU HG71748 3.518 10.984 18.943 -0.0926 0.1944 1.1034 + 128LEU CD171749 3.443 10.985 19.143 -0.0615 0.0073 -0.0621 + 128LEU HD1171750 3.396 10.913 19.213 2.6175 -1.2150 0.6174 + 128LEU HD1271751 3.366 11.058 19.110 0.8571 1.1676 0.2845 + 128LEU HD1371752 3.535 11.024 19.192 -0.1719 -1.6215 1.5495 + 128LEU CD271753 3.588 10.804 19.039 0.4856 -0.0118 -0.1136 + 128LEU HD2171754 3.605 10.752 18.942 -1.8106 0.6763 -0.9636 + 128LEU HD2271755 3.551 10.727 19.110 -1.3293 0.0795 -0.9110 + 128LEU HD2371756 3.683 10.850 19.074 0.9084 -0.6315 -0.4219 + 128LEU C71757 3.249 10.686 19.130 0.0497 0.1024 0.3046 + 128LEU O71758 3.309 10.625 19.219 -0.1877 -0.6907 -0.3222 + 129LYS N71759 3.123 10.727 19.147 -0.1168 -0.0942 0.5203 + 129LYS HN71760 3.078 10.780 19.075 0.6904 0.9129 0.7422 + 129LYS CA71761 3.045 10.707 19.264 0.9101 0.0179 0.2828 + 129LYS HA71762 3.101 10.758 19.342 0.4292 -0.1959 0.7721 + 129LYS CB71763 2.910 10.775 19.237 -0.4165 0.7162 0.0129 + 129LYS HB171764 2.863 10.727 19.149 -0.3752 0.3825 0.1709 + 129LYS HB271765 2.937 10.881 19.214 2.4795 0.1937 0.5347 + 129LYS CG71766 2.807 10.790 19.351 -0.6699 -0.3453 -0.0071 + 129LYS HG171767 2.777 10.695 19.400 0.3159 0.4000 2.1543 + 129LYS HG271768 2.709 10.834 19.324 -0.2164 1.1031 0.6015 + 129LYS CD71769 2.859 10.875 19.464 -0.4965 0.3518 -0.1288 + 129LYS HD171770 2.936 10.947 19.428 1.7356 -2.2602 -0.8641 + 129LYS HD271771 2.905 10.804 19.536 -0.1842 1.3319 0.6638 + 129LYS CE71772 2.744 10.942 19.544 0.2046 -0.2840 -0.7267 + 129LYS HE171773 2.684 10.997 19.468 1.0688 0.6068 -0.7901 + 129LYS HE271774 2.762 11.018 19.623 0.7766 -1.0864 -0.0796 + 129LYS NZ71775 2.645 10.848 19.603 -0.0335 0.1367 -0.3065 + 129LYS HZ171776 2.695 10.763 19.637 2.7812 1.9768 0.5351 + 129LYS HZ271777 2.576 10.831 19.527 -0.7973 -0.1726 0.4470 + 129LYS HZ371778 2.592 10.897 19.677 -0.5228 0.6769 -1.0086 + 129LYS C71779 3.023 10.565 19.305 0.3275 0.5156 0.1181 + 129LYS O71780 2.978 10.533 19.418 -0.1584 -0.2484 0.5327 + 130ALA N71781 3.047 10.469 19.208 -0.5236 -0.9295 -0.1515 + 130ALA HN71782 3.069 10.498 19.115 -1.4658 2.7743 0.6152 + 130ALA CA71783 3.026 10.327 19.237 0.2172 0.1176 0.0714 + 130ALA HA71784 2.945 10.317 19.308 -0.8916 0.7966 -1.0625 + 130ALA CB71785 2.984 10.260 19.107 0.5238 0.8100 -0.3875 + 130ALA HB171786 2.896 10.314 19.066 0.0805 0.8450 0.5835 + 130ALA HB271787 2.953 10.154 19.119 3.0641 0.1476 0.9390 + 130ALA HB371788 3.064 10.257 19.030 1.2214 0.3844 0.3443 + 130ALA C71789 3.156 10.259 19.292 0.4338 0.2438 -0.2589 + 130ALA O71790 3.175 10.251 19.414 0.2020 0.1201 0.0770 + 131VAL N71791 3.233 10.191 19.206 -0.2045 -0.0110 -0.0596 + 131VAL HN71792 3.220 10.226 19.113 -0.0145 -0.3752 -0.2261 + 131VAL CA71793 3.348 10.097 19.229 -0.6522 0.4075 -0.1896 + 131VAL HA71794 3.310 10.010 19.281 0.9802 -1.3760 -1.7897 + 131VAL CB71795 3.398 10.038 19.095 0.3532 -0.5156 -0.5117 + 131VAL HB71796 3.468 9.960 19.131 0.1931 -0.3975 0.0509 + 131VAL CG171797 3.278 9.966 19.020 0.1738 0.3166 0.1954 + 131VAL HG1171798 3.244 9.889 19.092 -0.1677 0.4971 0.2291 + 131VAL HG1271799 3.300 9.927 18.918 1.2182 -0.2748 0.6358 + 131VAL HG1371800 3.186 10.027 19.005 0.2647 0.0192 -1.9144 + 131VAL CG271801 3.463 10.150 19.011 0.0978 -0.4691 1.0309 + 131VAL HG2171802 3.398 10.239 18.993 0.9559 0.1289 0.7766 + 131VAL HG2271803 3.480 10.125 18.904 1.3707 1.1324 0.8117 + 131VAL HG2371804 3.563 10.178 19.050 0.7735 -0.2197 -0.7780 + 131VAL C71805 3.459 10.151 19.314 -0.5046 0.4933 0.0013 + 131VAL O71806 3.507 10.068 19.396 -0.5688 -0.1640 0.0835 + 132VAL N71807 3.511 10.276 19.300 0.1342 -0.2018 -0.0854 + 132VAL HN71808 3.467 10.343 19.242 0.8825 -0.2031 -0.6758 + 132VAL CA71809 3.624 10.314 19.381 -0.5507 0.1148 -0.2840 + 132VAL HA71810 3.675 10.227 19.420 -0.2235 -0.0782 -1.1142 + 132VAL CB71811 3.736 10.390 19.303 -0.0820 0.3075 0.7408 + 132VAL HB71812 3.808 10.451 19.361 1.3571 1.0805 -1.6877 + 132VAL CG171813 3.807 10.285 19.220 0.0294 0.2391 -0.2985 + 132VAL HG1171814 3.861 10.214 19.286 -0.7260 0.5322 0.6775 + 132VAL HG1271815 3.882 10.335 19.155 -0.7027 0.6179 -0.8671 + 132VAL HG1371816 3.749 10.216 19.155 -1.3393 0.0309 1.0913 + 132VAL CG271817 3.662 10.491 19.210 -0.2256 -0.2803 0.0557 + 132VAL HG2171818 3.619 10.444 19.119 -0.8559 0.2130 0.0959 + 132VAL HG2271819 3.729 10.572 19.174 -1.3702 1.0083 0.7571 + 132VAL HG2371820 3.580 10.538 19.268 0.1340 -1.7603 1.8572 + 132VAL C71821 3.588 10.389 19.504 0.5778 -0.2267 -0.0888 + 132VAL O71822 3.675 10.426 19.576 0.1553 -0.5219 -0.1771 + 133ASN N71823 3.457 10.418 19.528 0.5501 0.0998 -0.1412 + 133ASN HN71824 3.392 10.362 19.478 0.8100 0.4559 -0.8998 + 133ASN CA71825 3.397 10.515 19.606 0.0756 -0.6494 0.2417 + 133ASN HA71826 3.421 10.607 19.555 1.2343 -0.9859 0.1497 + 133ASN CB71827 3.248 10.500 19.599 0.3073 -0.4215 -0.2087 + 133ASN HB171828 3.207 10.398 19.607 -1.9206 0.5298 1.5153 + 133ASN HB271829 3.216 10.536 19.498 -1.8848 0.2093 0.6475 + 133ASN CG71830 3.168 10.584 19.704 -0.0259 0.4573 -0.1267 + 133ASN OD171831 3.136 10.540 19.817 -0.4494 0.3824 0.5969 + 133ASN ND271832 3.135 10.703 19.661 -1.0134 -0.2225 0.0840 + 133ASN HD2171833 3.106 10.772 19.728 -2.7662 -0.8363 0.0085 + 133ASN HD2271834 3.175 10.728 19.573 0.4733 -1.0598 0.4807 + 133ASN C71835 3.443 10.526 19.752 -0.1003 1.0344 0.1285 + 133ASN O71836 3.474 10.628 19.802 0.3033 -0.2248 -0.6165 + 134SER N71837 3.458 10.397 19.812 -0.2799 -0.1175 -0.2537 + 134SER HN71838 3.437 10.312 19.763 1.0125 -2.0958 2.3497 + 134SER CA71839 3.510 10.371 19.946 -1.0310 -0.3416 0.3460 + 134SER HA71840 3.442 10.422 20.012 0.2177 1.1143 0.5508 + 134SER CB71841 3.513 10.220 19.984 -0.2917 0.1835 1.2358 + 134SER HB171842 3.416 10.166 19.995 0.3643 -1.8345 -1.7274 + 134SER HB271843 3.558 10.204 20.084 0.3660 -0.3478 0.8660 + 134SER OG71844 3.582 10.138 19.886 0.3248 0.4350 -0.0306 + 134SER HG171845 3.523 10.117 19.813 -0.8261 -0.9806 1.2397 + 134SER C71846 3.643 10.442 19.965 -0.2724 0.6264 0.2297 + 134SER O71847 3.661 10.515 20.061 0.5680 -0.7830 0.0816 + 135GLU N71848 3.743 10.419 19.874 0.8011 -0.4655 0.4321 + 135GLU HN71849 3.743 10.359 19.795 3.8032 -0.2826 0.2105 + 135GLU CA71850 3.871 10.484 19.881 0.0052 0.1388 -0.6478 + 135GLU HA71851 3.907 10.503 19.981 5.1451 1.5707 -2.4462 + 135GLU CB71852 3.974 10.405 19.800 0.3398 -0.0660 -0.2009 + 135GLU HB171853 4.068 10.463 19.791 0.2991 -0.1441 -1.3434 + 135GLU HB271854 3.928 10.406 19.699 -0.0640 -1.3270 -0.0480 + 135GLU CG71855 3.998 10.263 19.852 -0.6319 -0.1955 0.2316 + 135GLU HG171856 3.907 10.202 19.831 -0.5867 -0.3905 0.6046 + 135GLU HG271857 4.013 10.266 19.962 -0.2722 1.0196 0.1604 + 135GLU CD71858 4.114 10.179 19.784 0.7300 -0.5102 0.4400 + 135GLU OE171859 4.092 10.143 19.663 -0.5484 -0.2517 -0.1143 + 135GLU OE271860 4.225 10.163 19.841 -0.5075 0.8428 0.5279 + 135GLU C71861 3.868 10.626 19.834 0.2395 0.0651 -0.3166 + 135GLU O71862 3.933 10.715 19.891 -0.4612 0.0537 -0.0763 + 136ILE N71863 3.780 10.656 19.735 -0.7208 0.3344 0.5703 + 136ILE HN71864 3.732 10.583 19.688 1.9608 -0.6423 -0.8066 + 136ILE CA71865 3.760 10.799 19.702 0.4938 0.5303 0.5998 + 136ILE HA71866 3.852 10.852 19.681 -0.2381 2.2999 1.7014 + 136ILE CB71867 3.666 10.817 19.582 0.2620 0.4102 0.5293 + 136ILE HB71868 3.578 10.753 19.605 0.3627 0.1369 0.1682 + 136ILE CG271869 3.623 10.960 19.560 -0.2123 -0.2937 -0.2959 + 136ILE HG2171870 3.708 11.030 19.574 -0.6134 0.0534 0.4030 + 136ILE HG2271871 3.537 10.996 19.619 0.0731 0.1279 -0.1359 + 136ILE HG2371872 3.597 10.966 19.452 1.5283 -0.1166 -0.7445 + 136ILE CG171873 3.712 10.755 19.451 0.6508 0.6532 -0.2649 + 136ILE HG1171874 3.651 10.759 19.358 1.4450 1.1975 -0.7810 + 136ILE HG1271875 3.730 10.647 19.471 -0.1361 0.4326 -0.6743 + 136ILE CD71876 3.846 10.820 19.412 0.1654 -0.7973 0.7611 + 136ILE HD171877 3.836 10.928 19.388 0.0668 -1.2655 -1.6147 + 136ILE HD271878 3.879 10.781 19.313 -2.1527 1.5862 -1.1089 + 136ILE HD371879 3.922 10.807 19.492 1.0377 -2.0753 -0.2301 + 136ILE C71880 3.707 10.889 19.814 0.0664 0.1970 0.0409 + 136ILE O71881 3.756 11.004 19.830 0.3704 -0.5237 0.1477 + 137GLU N71882 3.615 10.840 19.901 -0.2210 0.3426 -0.3403 + 137GLU HN71883 3.596 10.742 19.901 1.2967 0.0158 0.6448 + 137GLU CA71884 3.557 10.912 20.019 0.3391 0.2693 -0.2696 + 137GLU HA71885 3.592 11.014 20.019 0.4748 0.3149 3.0219 + 137GLU CB71886 3.402 10.912 20.023 -0.6905 -0.1424 0.4115 + 137GLU HB171887 3.372 10.978 20.106 -1.7893 1.4853 -1.2017 + 137GLU HB271888 3.368 10.808 20.038 0.6370 -0.5530 0.7721 + 137GLU CG71889 3.341 10.978 19.894 0.3631 -0.7168 -0.4815 + 137GLU HG171890 3.361 10.923 19.800 0.9026 -1.5575 0.1034 + 137GLU HG271891 3.384 11.080 19.885 -0.3319 -0.4312 -0.6490 + 137GLU CD71892 3.192 10.994 19.901 -0.6412 0.1800 0.1174 + 137GLU OE171893 3.143 11.089 19.962 0.3417 -0.5194 -0.0699 + 137GLU OE271894 3.118 10.917 19.837 0.4848 0.5323 -0.1799 + 137GLU C71895 3.621 10.877 20.155 0.3543 0.0370 0.4313 + 137GLU O71896 3.578 10.917 20.261 0.1760 -0.1667 0.3370 + 138LYS N71897 3.742 10.823 20.142 0.2059 0.2746 -0.0586 + 138LYS HN71898 3.788 10.822 20.054 0.8318 0.9619 0.2453 + 138LYS CA71899 3.825 10.796 20.261 0.6754 -0.4334 0.0833 + 138LYS HA71900 3.779 10.719 20.320 -0.1015 -0.3061 -0.3395 + 138LYS CB71901 3.961 10.751 20.206 0.1588 -0.8431 0.4599 + 138LYS HB171902 4.000 10.825 20.132 -1.0704 -0.5603 0.0774 + 138LYS HB271903 3.940 10.672 20.131 0.9799 1.5599 -2.5173 + 138LYS CG71904 4.070 10.708 20.302 -0.2371 0.7900 -0.0156 + 138LYS HG171905 4.033 10.605 20.325 -1.1972 0.9857 -0.6352 + 138LYS HG271906 4.076 10.783 20.384 -1.1638 2.4718 -1.4437 + 138LYS CD71907 4.212 10.716 20.238 0.2716 0.0460 -0.4606 + 138LYS HD171908 4.240 10.816 20.198 -1.6290 1.0003 0.4515 + 138LYS HD271909 4.203 10.653 20.147 0.3062 -1.5284 0.5774 + 138LYS CE71910 4.309 10.654 20.337 0.2430 -0.5123 -0.5567 + 138LYS HE171911 4.280 10.547 20.342 0.7444 -0.5888 1.8551 + 138LYS HE271912 4.300 10.698 20.438 -1.8211 -0.5078 -0.7125 + 138LYS NZ71913 4.451 10.676 20.289 -0.3777 -0.4599 0.6503 + 138LYS HZ171914 4.526 10.620 20.334 0.2566 -1.7144 -1.7566 + 138LYS HZ271915 4.455 10.780 20.286 -1.7484 -0.3837 0.6934 + 138LYS HZ371916 4.448 10.649 20.189 1.5601 2.2213 -0.2476 + 138LYS C71917 3.856 10.910 20.353 0.1815 0.1386 -0.4302 + 138LYS O71918 3.855 10.892 20.474 -0.0824 0.0636 -0.1206 + 139THR N71919 3.882 11.030 20.302 0.4947 0.3570 0.2183 + 139THR HN71920 3.904 11.042 20.205 0.8768 -0.1448 0.2368 + 139THR CA71921 3.903 11.145 20.383 -0.0341 0.0493 0.2603 + 139THR HA71922 3.893 11.118 20.487 -0.6090 -1.1821 -0.1052 + 139THR CB71923 4.036 11.214 20.352 0.4491 0.3300 0.8026 + 139THR HB71924 4.028 11.286 20.267 -0.0032 0.4310 0.9266 + 139THR OG171925 4.137 11.122 20.311 -0.1810 -0.1301 -0.0116 + 139THR HG171926 4.131 11.126 20.215 -0.7043 1.9700 0.0564 + 139THR CG271927 4.085 11.287 20.479 0.3873 -0.0969 -0.2026 + 139THR HG2171928 4.091 11.217 20.566 1.2399 0.6101 0.3326 + 139THR HG2271929 4.011 11.362 20.514 2.8716 2.1247 0.6312 + 139THR HG2371930 4.182 11.342 20.472 -0.4204 1.6370 1.4990 + 139THR C71931 3.786 11.239 20.375 -0.3722 -0.3722 -0.5807 + 139THR O71932 3.712 11.270 20.469 -0.5143 -0.3109 0.5581 + 140TYR N71933 3.761 11.287 20.255 -0.3267 -0.5818 0.0345 + 140TYR HN71934 3.815 11.257 20.177 -0.3924 -0.1352 -0.1898 + 140TYR CA71935 3.668 11.391 20.226 -0.0420 0.1892 0.2821 + 140TYR HA71936 3.623 11.430 20.316 -0.3627 -0.8133 0.5686 + 140TYR CB71937 3.740 11.506 20.147 1.0417 -0.0496 -0.5812 + 140TYR HB171938 3.674 11.595 20.139 1.7387 0.5863 0.4494 + 140TYR HB271939 3.762 11.470 20.044 -0.5672 1.5017 -1.5071 + 140TYR CG71940 3.874 11.542 20.219 0.2574 -0.2002 0.3035 + 140TYR CD171941 3.871 11.568 20.358 0.0023 0.1973 0.0602 + 140TYR HD171942 3.778 11.547 20.410 0.3250 1.5441 1.2269 + 140TYR CE171943 3.993 11.615 20.415 -0.1478 0.1015 -0.0240 + 140TYR HE171944 3.984 11.625 20.522 -0.0097 -3.5461 0.4351 + 140TYR CZ71945 4.113 11.623 20.345 -0.5061 -0.4137 -0.1905 + 140TYR OH71946 4.235 11.678 20.399 -0.0544 -0.0173 0.5746 + 140TYR HH71947 4.223 11.680 20.494 -5.5627 2.1759 0.1927 + 140TYR CD271948 3.993 11.551 20.150 0.0419 0.5736 0.3441 + 140TYR HD271949 3.989 11.533 20.044 -0.5329 0.2149 0.4213 + 140TYR CE271950 4.112 11.591 20.210 0.7194 -0.3863 -0.6899 + 140TYR HE271951 4.212 11.595 20.168 2.1685 -1.3316 2.3083 + 140TYR C71952 3.554 11.340 20.136 0.1892 0.3729 0.3304 + 140TYR O71953 3.585 11.275 20.035 0.3295 -0.3342 0.0451 + 141SER N71954 3.424 11.363 20.162 -0.3755 -0.0996 -0.2820 + 141SER HN71955 3.405 11.405 20.251 -4.3804 -0.8617 -0.6224 + 141SER CA71956 3.312 11.338 20.079 -0.0432 -0.2013 -0.0042 + 141SER HA71957 3.310 11.240 20.035 -3.4327 0.8660 -2.6919 + 141SER CB71958 3.178 11.348 20.152 0.5999 -0.1097 0.2066 + 141SER HB171959 3.165 11.455 20.179 0.2372 -0.4142 1.3152 + 141SER HB271960 3.171 11.276 20.236 -0.6999 -1.2305 -0.8203 + 141SER OG71961 3.063 11.316 20.073 0.0054 -0.5241 0.2428 + 141SER HG171962 3.091 11.234 20.030 0.0360 -0.7414 0.6733 + 141SER C71963 3.313 11.429 19.955 0.5280 0.2592 0.6051 + 141SER O71964 3.282 11.383 19.845 -0.4279 0.0962 0.0375 + 142LEU N71965 3.353 11.556 19.967 -0.8918 0.0421 0.3248 + 142LEU HN71966 3.386 11.583 20.057 -1.7628 2.8726 -0.1039 + 142LEU CA71967 3.342 11.666 19.873 -0.1294 0.0185 0.4094 + 142LEU HA71968 3.288 11.632 19.786 0.4600 -2.3767 0.8959 + 142LEU CB71969 3.267 11.788 19.923 -0.6720 -0.6416 0.3661 + 142LEU HB171970 3.258 11.860 19.839 -0.0892 -0.2202 0.6609 + 142LEU HB271971 3.322 11.839 20.005 -0.7766 -1.5975 1.0434 + 142LEU CG71972 3.121 11.758 19.972 -0.4128 0.1372 -0.4691 + 142LEU HG71973 3.125 11.672 20.042 0.6328 0.6922 0.1886 + 142LEU CD171974 3.068 11.874 20.057 -0.7957 -0.0827 0.4108 + 142LEU HD1171975 3.075 11.966 19.995 0.0797 0.1826 0.8895 + 142LEU HD1271976 3.128 11.885 20.150 1.5180 0.6052 -1.0768 + 142LEU HD1371977 2.960 11.862 20.083 -1.3814 1.7338 -0.9877 + 142LEU CD271978 3.031 11.709 19.854 0.2466 0.2704 -0.0989 + 142LEU HD2171979 3.045 11.599 19.842 1.7478 0.6003 -1.7197 + 142LEU HD2271980 3.072 11.759 19.764 3.1875 -0.7773 0.5293 + 142LEU HD2371981 2.926 11.730 19.884 -0.0662 -1.0685 -0.2031 + 142LEU C71982 3.481 11.704 19.816 0.3852 0.2593 -0.1106 + 142LEU O71983 3.504 11.823 19.801 0.0365 -0.0327 0.6014 + 143GLY N71984 3.578 11.612 19.811 -0.2959 -0.3288 0.8082 + 143GLY HN71985 3.563 11.515 19.826 1.4181 -0.5033 1.5495 + 143GLY CA71986 3.717 11.641 19.775 0.4789 -0.6381 -0.0080 + 143GLY HA171987 3.766 11.549 19.801 0.9919 -0.0956 1.0006 + 143GLY HA271988 3.762 11.722 19.831 -1.6087 0.4676 0.1899 + 143GLY C71989 3.736 11.661 19.626 0.3416 0.6455 0.0711 + 143GLY O71990 3.815 11.749 19.578 0.1443 0.2027 -0.2301 + 144GLY N71991 3.657 11.583 19.552 -0.6282 0.5849 -0.0368 + 144GLY HN71992 3.615 11.503 19.594 2.2559 -0.2486 1.5730 + 144GLY CA71993 3.652 11.578 19.408 0.7491 -0.0496 0.7825 + 144GLY HA171994 3.576 11.510 19.373 -1.0950 1.9505 0.6769 + 144GLY HA271995 3.754 11.559 19.380 0.7879 0.9309 0.2307 + 144GLY C71996 3.615 11.703 19.332 -0.0671 -0.4349 -0.9452 + 144GLY O71997 3.577 11.804 19.395 -0.6851 0.5996 0.2171 + 145CYS N71998 3.639 11.706 19.199 -0.1381 0.5712 0.0488 + 145CYS HN71999 3.662 11.618 19.160 0.9039 0.2703 1.2597 + 145CYS CA72000 3.601 11.811 19.104 0.4764 -0.8335 -0.7081 + 145CYS HA72001 3.685 11.821 19.037 0.1047 -1.6478 -1.3238 + 145CYS CB72002 3.494 11.750 19.012 0.5532 0.1796 -0.0155 + 145CYS HB172003 3.405 11.733 19.077 1.0742 0.9137 0.9233 + 145CYS HB272004 3.540 11.653 18.984 2.5060 0.4348 1.9975 + 145CYS SG72005 3.461 11.851 18.862 -0.1010 -0.4275 0.4659 + 145CYS HG172006 3.397 11.947 18.927 -0.5203 -0.0342 -0.5044 + 145CYS C72007 3.578 11.950 19.153 0.8849 -0.3524 0.1423 + 145CYS O72008 3.666 12.023 19.203 0.3392 0.0273 -0.3299 + 146THR N72009 3.458 12.003 19.123 0.4275 -0.0404 -0.4216 + 146THR HN72010 3.387 11.952 19.075 -0.9680 0.2897 1.2077 + 146THR CA72011 3.418 12.143 19.155 0.1652 -0.4064 -0.6382 + 146THR HA72012 3.503 12.207 19.173 -0.5062 -0.4615 3.5729 + 146THR CB72013 3.336 12.195 19.039 0.6364 0.3614 -0.3817 + 146THR HB72014 3.287 12.293 19.060 1.1435 0.3740 0.7662 + 146THR OG172015 3.242 12.092 18.992 -0.0161 -0.5221 -0.9121 + 146THR HG172016 3.159 12.135 19.013 0.0806 0.5410 -2.4687 + 146THR CG272017 3.424 12.226 18.917 -0.8632 0.5099 -0.1572 + 146THR HG2172018 3.486 12.138 18.888 -0.4739 0.9267 -0.6170 + 146THR HG2272019 3.501 12.299 18.949 1.6664 -2.3031 0.6754 + 146THR HG2372020 3.363 12.256 18.829 0.5952 2.0809 -0.6825 + 146THR C72021 3.333 12.160 19.280 -0.0517 -0.5116 0.0897 + 146THR O72022 3.289 12.270 19.314 0.4587 -0.0562 0.1244 + 147LEU N72023 3.312 12.045 19.348 -0.2681 0.3265 -1.2131 + 147LEU HN72024 3.367 11.970 19.313 0.9462 0.6207 0.0155 + 147LEU CA72025 3.237 12.018 19.473 0.2861 -1.0257 0.3421 + 147LEU HA72026 3.139 12.063 19.464 1.0176 0.3268 -1.7193 + 147LEU CB72027 3.238 11.869 19.515 -0.2976 0.4668 -0.3429 + 147LEU HB172028 3.162 11.856 19.595 0.3671 -1.6964 -0.0098 + 147LEU HB272029 3.334 11.838 19.562 -0.2155 2.7161 1.1458 + 147LEU CG72030 3.226 11.761 19.410 0.4490 0.5277 0.2847 + 147LEU HG72031 3.319 11.774 19.350 0.6512 1.0709 0.7102 + 147LEU CD172032 3.235 11.633 19.493 -0.4512 1.1384 -0.4067 + 147LEU HD1172033 3.320 11.627 19.564 -0.7577 0.4565 -0.0840 + 147LEU HD1272034 3.251 11.556 19.414 0.7376 0.6463 0.2922 + 147LEU HD1372035 3.139 11.606 19.543 -1.0569 3.2104 -0.3470 + 147LEU CD272036 3.098 11.770 19.323 0.6269 -0.4693 0.2928 + 147LEU HD2172037 3.007 11.732 19.374 0.7385 -0.7368 0.2930 + 147LEU HD2272038 3.106 11.721 19.224 0.5597 -0.4266 0.2655 + 147LEU HD2372039 3.086 11.878 19.298 -1.4006 -0.6657 0.2312 + 147LEU C72040 3.306 12.097 19.578 -0.2038 -0.4471 0.4061 + 147LEU O72041 3.421 12.074 19.620 0.1257 -0.3133 0.6401 + 148THR N72042 3.229 12.191 19.639 -0.1261 -0.3830 0.1412 + 148THR HN72043 3.144 12.211 19.591 0.6400 -0.9746 -1.5608 + 148THR CA72044 3.286 12.265 19.752 0.2179 0.8596 -0.5772 + 148THR HA72045 3.363 12.206 19.799 -1.9868 -1.0426 0.8574 + 148THR CB72046 3.330 12.400 19.710 0.1736 -0.1045 0.2409 + 148THR HB72047 3.398 12.386 19.623 -1.5646 -3.4221 -0.7409 + 148THR OG172048 3.394 12.470 19.814 0.1154 -0.1913 0.0133 + 148THR HG172049 3.413 12.561 19.790 1.4299 -0.3583 0.3452 + 148THR CG272050 3.208 12.491 19.671 -0.4997 0.0727 0.1974 + 148THR HG2172051 3.245 12.581 19.616 0.4903 -1.1158 -1.1499 + 148THR HG2272052 3.149 12.529 19.757 0.7192 0.9110 0.6983 + 148THR HG2372053 3.146 12.434 19.599 0.8787 1.0004 -1.8173 + 148THR C72054 3.179 12.277 19.863 -0.1528 -0.3130 0.5051 + 148THR O72055 3.057 12.273 19.848 -0.5871 -0.1133 0.8368 + 149ILE N72056 3.224 12.295 19.988 0.0976 -0.1883 -0.0701 + 149ILE HN72057 3.322 12.289 20.005 0.0053 -0.2815 0.4347 + 149ILE CA72058 3.135 12.328 20.096 0.3529 0.1079 0.8674 + 149ILE HA72059 3.050 12.263 20.086 0.1843 0.0755 2.2889 + 149ILE CB72060 3.191 12.296 20.232 -0.2159 0.4367 0.0416 + 149ILE HB72061 3.122 12.340 20.307 0.2842 0.3821 0.5415 + 149ILE CG272062 3.202 12.146 20.242 -0.1646 0.4764 -0.5836 + 149ILE HG2172063 3.276 12.123 20.163 -1.9394 2.0525 -2.8273 + 149ILE HG2272064 3.106 12.094 20.221 0.7786 -2.0304 0.7701 + 149ILE HG2372065 3.232 12.107 20.342 -1.9430 0.5291 0.0006 + 149ILE CG172066 3.331 12.356 20.263 0.1009 -0.4484 0.1188 + 149ILE HG1172067 3.320 12.460 20.224 0.3079 -0.2771 0.5139 + 149ILE HG1272068 3.417 12.305 20.214 0.7131 -0.4728 1.1980 + 149ILE CD72069 3.363 12.367 20.414 0.0536 0.1629 -0.6243 + 149ILE HD172070 3.292 12.431 20.471 1.3013 1.3694 -0.3640 + 149ILE HD272071 3.462 12.413 20.434 -0.6168 1.0115 0.8963 + 149ILE HD372072 3.354 12.266 20.459 -0.4361 -0.0581 -1.1877 + 149ILE C72073 3.074 12.467 20.084 0.3756 0.8407 0.2366 + 149ILE O72074 2.956 12.485 20.115 -0.2145 -0.5124 -0.2794 + 150VAL N72075 3.157 12.572 20.052 -0.5652 0.0658 0.1949 + 150VAL HN72076 3.253 12.558 20.032 -0.6641 0.0235 -0.2674 + 150VAL CA72077 3.121 12.715 20.068 0.2175 0.6292 0.0487 + 150VAL HA72078 3.067 12.726 20.161 -0.5578 -1.8488 -0.0141 + 150VAL CB72079 3.251 12.805 20.085 -0.3549 0.4095 -0.0768 + 150VAL HB72080 3.237 12.915 20.081 -1.4986 0.3546 1.5504 + 150VAL CG172081 3.312 12.788 20.220 -0.2597 1.1829 -0.0321 + 150VAL HG1172082 3.421 12.812 20.228 0.1640 -0.8035 0.8010 + 150VAL HG1272083 3.302 12.680 20.243 -1.1532 0.9835 -1.2401 + 150VAL HG1372084 3.259 12.850 20.295 -1.1486 0.4104 -0.0083 + 150VAL CG272085 3.356 12.769 19.985 -0.2348 -0.0697 0.6299 + 150VAL HG2172086 3.316 12.742 19.885 -0.3693 1.5575 0.2268 + 150VAL HG2272087 3.414 12.684 20.027 1.1782 -0.0714 -1.1722 + 150VAL HG2372088 3.423 12.857 19.981 -0.5602 0.1547 -0.0606 + 150VAL C72089 3.034 12.765 19.958 0.5510 0.3333 -0.8889 + 150VAL O72090 3.036 12.723 19.844 0.4979 0.4207 -0.5888 + 151ALA N72091 2.947 12.866 19.988 0.3065 0.4914 -0.4814 + 151ALA HN72092 2.950 12.912 20.077 -0.7262 -1.3584 0.5630 + 151ALA CA72093 2.856 12.935 19.901 -0.0913 -0.2381 -0.2947 + 151ALA HA72094 2.870 12.898 19.800 -0.2812 1.1954 -0.8722 + 151ALA CB72095 2.708 12.895 19.942 0.4795 0.1295 -0.1932 + 151ALA HB172096 2.630 12.921 19.868 -0.0000 -0.3057 0.1511 + 151ALA HB272097 2.673 12.939 20.037 -0.7045 2.0084 -1.4379 + 151ALA HB372098 2.717 12.784 19.945 -0.2536 -0.0204 -2.0622 + 151ALA C72099 2.868 13.083 19.909 -0.5363 -0.2439 -0.0953 + 151ALA O72100 2.889 13.134 20.019 0.0123 0.2382 -0.5089 + 152PRO N72101 2.870 13.154 19.803 0.0700 -0.0891 -0.5081 + 152PRO CD72102 2.868 13.107 19.671 0.4130 0.4760 0.1039 + 152PRO HD172103 2.771 13.057 19.653 -0.7205 2.9614 -1.2325 + 152PRO HD272104 2.949 13.037 19.642 0.0157 0.1155 -0.1355 + 152PRO CA72105 2.861 13.302 19.810 0.4362 0.1290 -0.7135 + 152PRO HA72106 2.961 13.336 19.832 -0.3307 1.6586 0.6217 + 152PRO CB72107 2.808 13.335 19.667 -0.6581 -0.9636 0.6965 + 152PRO HB172108 2.831 13.441 19.644 1.2453 -1.4634 0.0326 + 152PRO HB272109 2.698 13.321 19.667 -1.0287 1.5642 0.1502 + 152PRO CG72110 2.878 13.234 19.584 0.1516 0.6571 0.2067 + 152PRO HG172111 2.812 13.215 19.497 -0.7161 0.1259 0.9667 + 152PRO HG272112 2.984 13.256 19.556 0.4539 -3.0174 -2.1487 + 152PRO C72113 2.758 13.365 19.914 -0.3364 -0.0824 0.6306 + 152PRO O72114 2.639 13.345 19.915 -0.7430 0.0267 0.2699 + 153GLY N72115 2.803 13.459 19.996 0.2081 0.2150 0.4655 + 153GLY HN72116 2.898 13.487 19.985 -0.3555 1.2903 -2.7406 + 153GLY CA72117 2.705 13.521 20.091 -0.1508 -0.1404 0.3579 + 153GLY HA172118 2.761 13.575 20.165 0.7806 -0.4722 -0.0949 + 153GLY HA272119 2.644 13.442 20.132 -1.7398 0.7202 -0.2593 + 153GLY C72120 2.600 13.616 20.029 0.1002 -0.0643 0.0580 + 153GLY O72121 2.640 13.681 19.928 0.1178 0.2705 0.0071 + 154PRO N72122 2.479 13.628 20.090 0.4230 0.2329 0.1661 + 154PRO CD72123 2.441 13.566 20.218 0.1584 0.0082 -0.1554 + 154PRO HD172124 2.489 13.606 20.310 -1.6594 0.7503 0.5137 + 154PRO HD272125 2.441 13.456 20.202 0.2701 -0.3322 1.9157 + 154PRO CA72126 2.364 13.681 20.020 -0.3308 -0.4880 0.6431 + 154PRO HA72127 2.368 13.659 19.914 1.6834 1.2487 0.3059 + 154PRO CB72128 2.248 13.603 20.084 0.0629 0.1030 -0.0068 + 154PRO HB172129 2.247 13.500 20.042 -1.1265 0.4725 -0.9215 + 154PRO HB272130 2.149 13.651 20.072 -0.8741 -1.4094 1.2895 + 154PRO CG72131 2.289 13.604 20.231 -0.4583 -0.3829 0.1346 + 154PRO HG172132 2.295 13.702 20.283 -4.4085 -0.4076 0.9444 + 154PRO HG272133 2.241 13.529 20.297 1.6475 0.7256 3.1624 + 154PRO C72134 2.341 13.828 20.026 0.1073 -0.2317 0.2954 + 154PRO O72135 2.251 13.876 19.962 -0.5825 -0.7857 -0.5828 + 155HSD N72136 2.426 13.903 20.094 0.2026 0.7472 -0.3397 + 155HSD HN72137 2.473 13.858 20.169 -1.3062 -2.2819 -1.0684 + 155HSD CA72138 2.431 14.047 20.088 0.5388 -0.4972 0.4753 + 155HSD HA72139 2.414 14.078 19.986 0.4915 0.9557 0.8991 + 155HSD CB72140 2.313 14.102 20.173 0.2229 0.2904 0.0395 + 155HSD HB172141 2.217 14.048 20.158 0.9891 -1.4575 1.1044 + 155HSD HB272142 2.287 14.200 20.129 -0.0134 0.0384 -0.3843 + 155HSD ND172143 2.355 14.248 20.377 0.1803 -0.3179 -0.0295 + 155HSD HD172144 2.346 14.335 20.328 -1.3876 0.5349 1.6479 + 155HSD CG72145 2.334 14.122 20.324 0.0280 0.9659 -0.5143 + 155HSD CE172146 2.368 14.236 20.505 0.3464 -0.0681 -0.2742 + 155HSD HE172147 2.381 14.314 20.580 -0.5444 0.8348 -1.0214 + 155HSD NE272148 2.354 14.112 20.547 -0.0945 0.0932 0.7161 + 155HSD CD272149 2.336 14.035 20.430 -0.7315 0.1089 -0.1747 + 155HSD HD272150 2.336 13.929 20.449 2.5349 0.2914 1.5716 + 155HSD C72151 2.559 14.099 20.144 -0.2032 0.0113 0.0427 + 155HSD O72152 2.625 14.033 20.220 0.2291 0.9264 -0.4336 + 156GLY N72153 2.604 14.222 20.100 -0.0071 0.0354 0.2402 + 156GLY HN72154 2.554 14.270 20.029 -0.2615 -0.7821 -0.1502 + 156GLY CA72155 2.738 14.271 20.132 -0.5748 -0.3405 -0.1345 + 156GLY HA172156 2.755 14.270 20.238 0.4053 -2.1586 -0.2679 + 156GLY HA272157 2.750 14.361 20.074 0.6219 -2.2814 -3.1997 + 156GLY C72158 2.853 14.184 20.076 0.1760 0.6798 0.5352 + 156GLY O72159 2.829 14.074 20.017 -0.5161 0.3377 -0.0203 + 157PRO N72160 2.975 14.225 20.088 -0.3116 -0.1911 -0.3845 + 157PRO CD72161 3.014 14.360 20.151 -1.0047 -0.0256 0.3966 + 157PRO HD172162 3.007 14.357 20.262 -2.4364 -0.6100 0.3156 + 157PRO HD272163 2.932 14.430 20.121 -0.6396 -0.7544 -2.6073 + 157PRO CA72164 3.094 14.166 20.033 -0.2276 -0.5560 -0.5095 + 157PRO HA72165 3.090 14.163 19.925 2.2045 -2.8585 -0.6515 + 157PRO CB72166 3.215 14.251 20.081 0.4490 -0.9879 0.2334 + 157PRO HB172167 3.301 14.245 20.010 1.5648 -1.0502 1.5472 + 157PRO HB272168 3.242 14.224 20.185 -0.9986 -1.7643 0.4227 + 157PRO CG72169 3.150 14.390 20.094 0.3506 -0.3975 -0.6181 + 157PRO HG172170 3.207 14.466 20.151 0.3834 -1.0445 0.2375 + 157PRO HG272171 3.133 14.432 19.993 0.2664 2.3507 0.4760 + 157PRO C72172 3.109 14.017 20.073 -0.4178 -0.7371 0.3108 + 157PRO O72173 3.122 13.975 20.187 -0.6518 -0.9545 -0.1169 + 158THR N72174 3.110 13.933 19.973 -0.1068 -0.2808 -0.1969 + 158THR HN72175 3.108 13.968 19.880 -0.3897 -0.5678 -0.3003 + 158THR CA72176 3.148 13.788 19.980 0.3670 0.9022 0.0669 + 158THR HA72177 3.166 13.769 20.085 0.8600 0.7130 -0.0503 + 158THR CB72178 3.040 13.693 19.924 0.7822 0.1423 -0.9833 + 158THR HB72179 2.960 13.680 20.000 0.2847 -0.3407 -1.5836 + 158THR OG172180 3.092 13.557 19.914 -0.1770 0.7485 0.3550 + 158THR HG172181 3.135 13.527 19.994 1.5921 1.8214 -0.1229 + 158THR CG272182 2.987 13.733 19.789 0.6620 -0.3518 -0.0118 + 158THR HG2172183 2.915 13.660 19.747 -0.4819 1.3656 -1.1955 + 158THR HG2272184 3.067 13.725 19.713 0.7703 -2.4843 0.2770 + 158THR HG2372185 2.933 13.829 19.804 -0.8018 -1.2094 0.4304 + 158THR C72186 3.276 13.766 19.900 0.3319 -0.7693 -0.9145 + 158THR O72187 3.289 13.799 19.781 0.1032 0.2395 -0.0248 + 159VAL N72188 3.382 13.715 19.974 0.2346 -0.1154 0.4341 + 159VAL HN72189 3.375 13.703 20.072 -0.8606 1.3286 0.5642 + 159VAL CA72190 3.507 13.659 19.920 1.0798 -0.0765 0.5797 + 159VAL HA72191 3.545 13.740 19.860 0.2749 -0.2553 -0.1901 + 159VAL CB72192 3.601 13.635 20.025 -0.6810 0.1755 0.1683 + 159VAL HB72193 3.684 13.570 19.991 -1.9262 -0.6239 -1.4999 + 159VAL CG172194 3.663 13.767 20.075 -0.1916 0.1154 -0.4481 + 159VAL HG1172195 3.707 13.751 20.175 -1.3739 -2.1735 -0.2464 + 159VAL HG1272196 3.587 13.844 20.100 0.6407 0.1522 2.2583 + 159VAL HG1372197 3.729 13.812 19.998 0.0345 0.3132 -0.1406 + 159VAL CG272198 3.541 13.570 20.150 -0.3690 -0.1339 0.1431 + 159VAL HG2172199 3.507 13.467 20.128 2.2113 -1.8010 3.0670 + 159VAL HG2272200 3.469 13.636 20.202 -1.6693 -3.1866 2.5414 + 159VAL HG2372201 3.630 13.553 20.215 -0.8951 -0.0049 0.9065 + 159VAL C72202 3.472 13.539 19.826 0.5487 -0.8157 -0.0409 + 159VAL O72203 3.511 13.538 19.712 -0.5465 -0.0440 0.1506 + 160ILE N72204 3.386 13.446 19.870 -0.7104 -0.0058 0.0339 + 160ILE HN72205 3.336 13.451 19.956 0.5196 1.3515 0.7058 + 160ILE CA72206 3.353 13.326 19.792 -0.5859 0.0430 -0.4212 + 160ILE HA72207 3.445 13.275 19.766 -1.2357 -0.8532 -1.0094 + 160ILE CB72208 3.287 13.213 19.881 -0.8160 -0.0155 0.1110 + 160ILE HB72209 3.194 13.265 19.911 -0.3673 1.2145 -0.5553 + 160ILE CG272210 3.249 13.088 19.802 -0.3027 0.0489 -0.2990 + 160ILE HG2172211 3.338 13.069 19.738 -0.1297 -1.7968 0.4292 + 160ILE HG2272212 3.172 13.112 19.725 -1.5230 0.2922 0.9473 + 160ILE HG2372213 3.228 12.997 19.863 -0.4236 2.0593 2.8786 + 160ILE CG172214 3.381 13.185 20.003 0.6322 0.1153 0.1257 + 160ILE HG1172215 3.330 13.109 20.066 -0.0612 -0.3998 -1.0208 + 160ILE HG1272216 3.398 13.271 20.071 0.8276 -1.6434 2.4224 + 160ILE CD72217 3.516 13.128 19.976 -0.6650 0.1940 -0.1178 + 160ILE HD172218 3.565 13.097 20.071 -0.2726 -1.7186 -0.8849 + 160ILE HD272219 3.583 13.205 19.933 -0.5084 1.4426 2.2090 + 160ILE HD372220 3.510 13.041 19.907 -2.4344 -0.1645 0.4312 + 160ILE C72221 3.282 13.351 19.659 -0.2768 -0.4332 -0.3287 + 160ILE O72222 3.322 13.289 19.561 -0.2812 -1.0526 0.2365 + 161GLY N72223 3.180 13.442 19.657 -1.0817 0.0341 0.6574 + 161GLY HN72224 3.142 13.485 19.738 -0.4185 2.3738 -0.1819 + 161GLY CA72225 3.129 13.483 19.527 -0.4109 -0.3344 0.0289 + 161GLY HA172226 3.041 13.542 19.548 0.2386 0.1006 1.6868 + 161GLY HA272227 3.086 13.398 19.474 -0.7322 0.5691 -1.1996 + 161GLY C72228 3.218 13.571 19.431 0.0631 -0.2004 0.3237 + 161GLY O72229 3.215 13.552 19.309 0.0980 0.0012 -0.0784 + 162LEU N72230 3.305 13.661 19.494 0.3709 -0.6308 0.4871 + 162LEU HN72231 3.304 13.675 19.593 0.8443 1.6300 0.2069 + 162LEU CA72232 3.414 13.724 19.419 0.6820 0.4530 0.0066 + 162LEU HA72233 3.370 13.767 19.330 1.1024 -0.9657 -0.9226 + 162LEU CB72234 3.480 13.834 19.499 -0.9016 -1.3374 -0.5838 + 162LEU HB172235 3.522 13.793 19.594 -2.0915 -0.1140 0.5047 + 162LEU HB272236 3.406 13.909 19.533 0.7639 0.0631 0.1162 + 162LEU CG72237 3.588 13.921 19.416 0.3504 -0.3583 -0.2115 + 162LEU HG72238 3.663 13.842 19.396 -0.1536 -0.8810 -0.0669 + 162LEU CD172239 3.546 13.984 19.285 -0.8288 1.0153 0.0266 + 162LEU HD1172240 3.489 14.079 19.297 -2.7547 0.2679 -2.3817 + 162LEU HD1272241 3.497 13.903 19.227 0.0510 0.6406 -0.2109 + 162LEU HD1372242 3.637 14.013 19.228 -0.4913 0.0559 0.0533 + 162LEU CD272243 3.664 14.033 19.503 -0.5640 -0.6086 -0.4416 + 162LEU HD2172244 3.717 13.984 19.587 0.5261 1.0249 -0.1205 + 162LEU HD2272245 3.583 14.101 19.539 -0.7847 -0.5405 -1.0578 + 162LEU HD2372246 3.740 14.090 19.445 -0.8278 0.4121 0.1945 + 162LEU C72247 3.513 13.617 19.365 -0.0340 -0.3258 1.2675 + 162LEU O72248 3.555 13.621 19.249 0.1954 -0.8110 0.0012 + 163GLU N72249 3.550 13.511 19.441 0.2273 -0.2045 -0.3499 + 163GLU HN72250 3.532 13.514 19.539 -0.6425 -0.0432 -0.5077 + 163GLU CA72251 3.631 13.395 19.402 0.2686 -0.8607 -0.2793 + 163GLU HA72252 3.722 13.443 19.369 -1.6484 2.3164 -1.4476 + 163GLU CB72253 3.660 13.306 19.527 0.1235 -0.3623 0.3136 + 163GLU HB172254 3.697 13.210 19.487 1.1210 0.0671 0.1639 + 163GLU HB272255 3.565 13.284 19.580 1.0397 0.6447 2.5127 + 163GLU CG72256 3.765 13.369 19.624 -0.1615 -0.2628 0.0692 + 163GLU HG172257 3.713 13.425 19.704 0.5991 -1.1868 1.2401 + 163GLU HG272258 3.845 13.428 19.575 0.2100 -0.0214 0.9524 + 163GLU CD72259 3.849 13.260 19.702 -0.3210 0.4932 0.7887 + 163GLU OE172260 3.940 13.306 19.777 0.7246 0.1811 0.5730 + 163GLU OE272261 3.827 13.140 19.677 0.2532 0.8813 -0.1309 + 163GLU C72262 3.577 13.324 19.285 0.6066 -0.1747 0.0824 + 163GLU O72263 3.644 13.262 19.201 0.0101 0.6168 0.3163 + 164THR N72264 3.442 13.315 19.267 0.5877 -0.3001 0.1644 + 164THR HN72265 3.380 13.359 19.332 0.6856 -0.0999 0.1233 + 164THR CA72266 3.371 13.274 19.143 -0.0558 -0.1298 -0.2071 + 164THR HA72267 3.394 13.170 19.126 0.6291 -0.3190 1.6656 + 164THR CB72268 3.214 13.267 19.156 -0.9945 0.0935 0.0325 + 164THR HB72269 3.181 13.373 19.166 1.4507 0.7368 2.4864 + 164THR OG172270 3.171 13.191 19.269 -0.1899 -0.0186 0.4328 + 164THR HG172271 3.253 13.156 19.303 -0.3099 -0.8203 -0.0695 + 164THR CG272272 3.152 13.193 19.037 -0.4842 0.3182 -0.4051 + 164THR HG2172273 3.170 13.263 18.953 -0.2362 -1.2266 -1.6728 + 164THR HG2272274 3.041 13.188 19.032 -0.5601 1.9702 -1.0091 + 164THR HG2372275 3.191 13.094 19.006 0.0653 0.1813 0.6862 + 164THR C72276 3.406 13.355 19.019 -0.5263 0.3226 0.0387 + 164THR O72277 3.432 13.309 18.909 0.2083 -0.2553 -0.2820 + 165ASN N72278 3.410 13.486 19.035 0.0579 0.2926 -0.2055 + 165ASN HN72279 3.386 13.528 19.122 1.3737 0.0039 0.3189 + 165ASN CA72280 3.453 13.582 18.941 0.3086 0.2738 -0.1745 + 165ASN HA72281 3.395 13.562 18.852 0.7471 -0.2920 -0.3404 + 165ASN CB72282 3.437 13.731 18.991 -1.0210 -0.0278 -0.3018 + 165ASN HB172283 3.464 13.799 18.907 -0.6028 -0.9534 -0.9344 + 165ASN HB272284 3.498 13.758 19.080 1.7549 0.0989 -2.1084 + 165ASN CG72285 3.291 13.760 19.014 0.4078 -0.2251 0.4159 + 165ASN OD172286 3.266 13.842 19.107 0.3356 -0.3357 -0.1102 + 165ASN ND272287 3.194 13.684 18.966 -0.6533 -0.1457 0.0511 + 165ASN HD2172288 3.104 13.702 19.004 0.3029 2.6545 1.2174 + 165ASN HD2272289 3.211 13.621 18.890 1.4657 -1.2882 1.3790 + 165ASN C72290 3.597 13.553 18.903 0.1640 -0.2816 0.2238 + 165ASN O72291 3.626 13.557 18.784 -0.1251 -0.7846 -0.2321 + 166GLN N72292 3.682 13.519 18.997 0.1822 0.0810 -0.4650 + 166GLN HN72293 3.645 13.518 19.090 -0.0686 0.3273 -0.5610 + 166GLN CA72294 3.823 13.477 18.975 0.6912 -0.2493 0.0083 + 166GLN HA72295 3.868 13.556 18.917 2.9743 0.4355 2.5294 + 166GLN CB72296 3.895 13.469 19.109 0.3068 0.0856 0.4334 + 166GLN HB172297 3.996 13.428 19.088 -0.3272 -1.5904 0.4938 + 166GLN HB272298 3.845 13.392 19.171 2.0148 -1.4309 0.0300 + 166GLN CG72299 3.908 13.605 19.170 -0.0564 -0.0456 0.6041 + 166GLN HG172300 3.813 13.663 19.167 0.6325 1.0374 -1.3976 + 166GLN HG272301 3.979 13.667 19.113 -0.7107 0.9531 0.8407 + 166GLN CD72302 3.942 13.607 19.321 0.2928 -0.7429 0.0895 + 166GLN OE172303 3.882 13.660 19.415 -0.4823 -0.4652 -0.1795 + 166GLN NE272304 4.051 13.534 19.348 -0.0173 -0.1485 0.1554 + 166GLN HE2172305 4.042 13.504 19.443 0.2574 2.0963 0.9762 + 166GLN HE2272306 4.116 13.504 19.278 -0.5090 -1.7829 0.3599 + 166GLN C72307 3.840 13.354 18.887 -0.0099 -0.2344 0.9002 + 166GLN O72308 3.931 13.330 18.814 0.5338 -0.4506 0.4830 + 167ALA N72309 3.754 13.257 18.922 0.0687 0.6580 0.3191 + 167ALA HN72310 3.693 13.274 19.000 -2.1116 1.2102 -1.3984 + 167ALA CA72311 3.739 13.134 18.854 -0.2489 -0.3449 -0.3858 + 167ALA HA72312 3.840 13.095 18.848 -0.0010 0.2807 -0.2963 + 167ALA CB72313 3.635 13.039 18.917 0.3689 0.0730 -0.6738 + 167ALA HB172314 3.644 12.941 18.865 2.2192 -1.1975 1.8482 + 167ALA HB272315 3.531 13.078 18.923 0.2528 -0.3904 0.7242 + 167ALA HB372316 3.671 13.014 19.019 0.1877 -0.2626 -0.6883 + 167ALA C72317 3.703 13.153 18.708 -0.7153 -0.3558 -0.2070 + 167ALA O72318 3.769 13.097 18.618 0.4617 -0.2353 0.1692 + 168LEU N72319 3.612 13.246 18.669 -0.0946 -0.3920 -0.2747 + 168LEU HN72320 3.552 13.286 18.738 1.9964 1.5446 0.5384 + 168LEU CA72321 3.578 13.288 18.534 0.2004 -0.5149 0.4831 + 168LEU HA72322 3.551 13.200 18.478 -0.0102 -0.7195 0.9010 + 168LEU CB72323 3.456 13.390 18.543 -0.9001 0.5552 0.4839 + 168LEU HB172324 3.480 13.459 18.626 -0.4436 -0.1739 0.9653 + 168LEU HB272325 3.372 13.329 18.583 0.8037 -1.4763 1.1332 + 168LEU CG72326 3.423 13.472 18.423 0.0027 0.1417 0.2819 + 168LEU HG72327 3.511 13.528 18.383 0.7125 -0.7357 0.6010 + 168LEU CD172328 3.353 13.386 18.322 0.0318 0.2746 -0.1603 + 168LEU HD1172329 3.308 13.450 18.243 -2.4598 1.1044 1.7912 + 168LEU HD1272330 3.277 13.319 18.369 -0.3445 1.3293 0.7595 + 168LEU HD1372331 3.426 13.315 18.278 1.4719 1.4776 0.2110 + 168LEU CD272332 3.315 13.575 18.462 -0.3660 0.0615 0.1858 + 168LEU HD2172333 3.297 13.641 18.375 2.5973 -0.2934 -0.8306 + 168LEU HD2272334 3.346 13.643 18.545 -0.8578 -0.6767 0.9854 + 168LEU HD2372335 3.225 13.523 18.500 -2.0386 2.0005 -0.8953 + 168LEU C72336 3.690 13.352 18.462 0.2452 -0.5140 -0.5292 + 168LEU O72337 3.721 13.320 18.346 0.3509 -0.5314 0.1307 + 169TRP N72338 3.767 13.447 18.525 0.7571 0.7839 0.0971 + 169TRP HN72339 3.732 13.480 18.612 1.2234 0.7280 0.3098 + 169TRP CA72340 3.892 13.504 18.474 0.2194 0.2764 0.0101 + 169TRP HA72341 3.869 13.552 18.380 -1.1419 0.4132 0.3875 + 169TRP CB72342 3.944 13.623 18.569 1.1222 -0.0117 0.9075 + 169TRP HB172343 4.045 13.654 18.534 0.8980 -0.5631 -0.2415 + 169TRP HB272344 3.958 13.571 18.667 -0.6300 0.4002 1.4205 + 169TRP CG72345 3.850 13.744 18.588 -0.4225 -0.3431 -0.0148 + 169TRP CD172346 3.764 13.795 18.495 0.6779 0.3252 0.0026 + 169TRP HD172347 3.759 13.777 18.389 1.7950 3.1632 -0.5991 + 169TRP NE172348 3.681 13.885 18.563 0.4772 -0.3410 -0.4653 + 169TRP HE172349 3.590 13.910 18.538 -0.4262 -0.8384 2.0475 + 169TRP CE272350 3.711 13.893 18.690 1.0342 0.4078 0.1029 + 169TRP CD272351 3.824 13.808 18.711 0.6116 0.8166 0.0270 + 169TRP CE372352 3.878 13.800 18.837 0.1331 -0.1845 -0.2844 + 169TRP HE372353 3.959 13.733 18.860 1.0576 1.1649 0.5826 + 169TRP CZ372354 3.829 13.884 18.942 -0.0852 -0.0019 -0.5801 + 169TRP HZ372355 3.878 13.870 19.037 0.0100 -2.3633 -0.9349 + 169TRP CZ272356 3.654 13.961 18.795 0.3022 -0.6457 0.1402 + 169TRP HZ272357 3.566 14.020 18.773 0.1835 -1.0055 -0.3641 + 169TRP CH272358 3.713 13.958 18.923 -0.1545 0.6521 -0.5440 + 169TRP HH272359 3.674 14.033 18.991 -1.1013 0.1267 -0.4983 + 169TRP C72360 4.004 13.405 18.449 -0.7616 -0.0063 0.0434 + 169TRP O72361 4.081 13.410 18.351 -0.5570 0.1218 -0.7646 + 170LEU N72362 4.016 13.304 18.538 -0.3007 0.4978 -0.2583 + 170LEU HN72363 3.970 13.293 18.626 3.4378 -1.0167 1.7496 + 170LEU CA72364 4.104 13.185 18.521 0.3159 -0.7837 0.0017 + 170LEU HA72365 4.204 13.215 18.496 0.2436 -0.7800 -0.2828 + 170LEU CB72366 4.109 13.099 18.653 0.1570 0.4579 0.3200 + 170LEU HB172367 4.007 13.062 18.677 0.9884 -3.3318 -1.2748 + 170LEU HB272368 4.153 13.163 18.732 -0.0870 1.1014 -0.0502 + 170LEU CG72369 4.208 12.979 18.637 -0.5728 0.7542 0.3620 + 170LEU HG72370 4.171 12.903 18.564 1.4055 0.3957 -0.3303 + 170LEU CD172371 4.348 13.012 18.590 0.0487 0.4071 -0.3301 + 170LEU HD1172372 4.414 12.922 18.596 -0.8544 -0.2716 -0.4006 + 170LEU HD1272373 4.388 13.089 18.659 -1.4010 1.0296 -0.1549 + 170LEU HD1372374 4.343 13.055 18.488 0.1363 -2.8185 -1.8219 + 170LEU CD272375 4.209 12.913 18.775 -0.6099 -0.2366 0.6985 + 170LEU HD2172376 4.107 12.881 18.806 0.1617 -2.9824 0.6944 + 170LEU HD2272377 4.235 12.996 18.844 -1.6117 0.3231 0.4088 + 170LEU HD2372378 4.283 12.829 18.780 0.7735 0.8561 -0.7280 + 170LEU C72379 4.060 13.105 18.402 0.1232 0.0049 -0.2677 + 170LEU O72380 4.144 13.057 18.321 -0.1666 0.4595 -0.7734 + 171GLU N72381 3.926 13.085 18.383 0.1740 -0.4149 -0.2974 + 171GLU HN72382 3.861 13.114 18.452 2.6176 0.3414 1.8365 + 171GLU CA72383 3.874 13.002 18.270 0.1660 0.2077 -0.3573 + 171GLU HA72384 3.910 12.901 18.278 0.3625 0.2402 -0.8062 + 171GLU CB72385 3.715 12.983 18.256 -0.3594 -1.1123 0.0758 + 171GLU HB172386 3.686 12.961 18.151 0.9474 0.1158 -0.5803 + 171GLU HB272387 3.666 13.081 18.278 -0.8453 -1.0594 -1.1428 + 171GLU CG72388 3.660 12.878 18.350 -0.2208 -0.1683 -0.1339 + 171GLU HG172389 3.550 12.865 18.340 -0.3996 -1.1262 2.4427 + 171GLU HG272390 3.685 12.901 18.456 -0.2018 0.6928 -0.3142 + 171GLU CD72391 3.719 12.741 18.323 0.9742 0.4468 -0.0584 + 171GLU OE172392 3.804 12.696 18.399 0.2316 0.6196 -0.4142 + 171GLU OE272393 3.676 12.671 18.221 0.0620 -0.1957 -0.1608 + 171GLU C72394 3.920 13.061 18.143 0.0049 0.5620 0.1250 + 171GLU O72395 3.961 12.991 18.052 -0.7068 -0.5106 0.7078 + 172ILE N72396 3.905 13.196 18.125 0.0201 -0.3864 0.1040 + 172ILE HN72397 3.863 13.242 18.203 1.6483 -0.2861 0.9793 + 172ILE CA72398 3.934 13.278 18.007 -0.1086 -0.0112 0.2910 + 172ILE HA72399 3.882 13.239 17.921 -0.4130 0.5789 0.2016 + 172ILE CB72400 3.882 13.419 18.032 -0.0494 -0.0075 -0.1581 + 172ILE HB72401 3.920 13.454 18.130 -0.0871 -2.8056 0.9652 + 172ILE CG272402 3.943 13.521 17.929 -0.0770 0.9596 0.6196 + 172ILE HG2172403 3.937 13.479 17.827 1.8923 -0.1084 0.8831 + 172ILE HG2272404 4.053 13.528 17.947 0.0904 -0.7932 0.4259 + 172ILE HG2372405 3.887 13.617 17.932 -0.1379 0.9842 -0.7070 + 172ILE CG172406 3.732 13.421 18.025 0.1329 -0.5155 0.5820 + 172ILE HG1172407 3.694 13.331 18.078 -1.2193 -1.3061 -1.5858 + 172ILE HG1272408 3.690 13.421 17.922 0.8280 -2.5020 0.2427 + 172ILE CD72409 3.674 13.541 18.099 0.6044 0.1956 -0.2257 + 172ILE HD172410 3.716 13.544 18.202 1.1095 -0.0515 -0.4208 + 172ILE HD272411 3.566 13.518 18.106 0.7840 -0.2874 1.3516 + 172ILE HD372412 3.685 13.643 18.058 -2.3618 0.8218 0.3119 + 172ILE C72413 4.084 13.271 17.970 0.2061 -0.3897 0.5855 + 172ILE O72414 4.120 13.248 17.857 0.2739 -0.1751 -0.0261 + 173ILE N72415 4.166 13.279 18.075 -0.7315 0.1381 0.5017 + 173ILE HN72416 4.126 13.285 18.166 -3.1928 0.3547 -0.5032 + 173ILE CA72417 4.316 13.278 18.053 -0.4972 0.0566 -0.6877 + 173ILE HA72418 4.332 13.356 17.981 -0.7353 0.8227 0.0664 + 173ILE CB72419 4.401 13.305 18.181 -0.4781 -0.0175 -0.0419 + 173ILE HB72420 4.357 13.243 18.262 0.3300 0.8137 1.0474 + 173ILE CG272421 4.556 13.269 18.174 0.3003 -0.7228 -0.4795 + 173ILE HG2172422 4.597 13.317 18.083 -2.1365 -1.0514 -1.8514 + 173ILE HG2272423 4.586 13.162 18.165 -2.8271 -1.6450 -1.3785 + 173ILE HG2372424 4.610 13.318 18.257 -1.8303 0.9990 -0.0171 + 173ILE CG172425 4.375 13.460 18.211 0.0375 -0.7601 -0.3451 + 173ILE HG1172426 4.264 13.459 18.214 0.0401 0.1755 0.4026 + 173ILE HG1272427 4.408 13.522 18.125 1.1035 1.4836 1.5713 + 173ILE CD72428 4.418 13.519 18.350 -0.5632 -0.0767 -0.2778 + 173ILE HD172429 4.383 13.624 18.361 -0.4867 0.3735 -3.3424 + 173ILE HD272430 4.529 13.520 18.348 -0.5396 1.9089 -0.5789 + 173ILE HD372431 4.390 13.449 18.431 1.0518 0.2809 0.6167 + 173ILE C72432 4.362 13.145 17.994 0.1409 -0.8792 0.3899 + 173ILE O72433 4.419 13.137 17.887 0.1982 -0.0391 0.3340 + 174CYS N72434 4.314 13.032 18.061 0.0496 -0.2651 -0.4274 + 174CYS HN72435 4.259 13.061 18.138 -0.3445 3.3297 -1.8558 + 174CYS CA72436 4.333 12.891 18.042 -0.4205 -0.0623 -0.4274 + 174CYS HA72437 4.436 12.858 18.042 -0.7668 -1.1804 0.1677 + 174CYS CB72438 4.265 12.800 18.147 0.1637 0.1510 -0.5282 + 174CYS HB172439 4.256 12.696 18.108 0.0811 -0.3760 0.8566 + 174CYS HB272440 4.162 12.840 18.153 0.8813 1.8205 2.1888 + 174CYS SG72441 4.343 12.807 18.313 0.4377 0.0605 -0.1871 + 174CYS HG172442 4.217 12.824 18.350 0.5117 0.0528 0.0681 + 174CYS C72443 4.284 12.854 17.905 -0.0170 0.6000 0.0275 + 174CYS O72444 4.353 12.785 17.835 -0.2465 0.2254 -0.2399 + 175GLY N72445 4.165 12.910 17.869 -0.1390 -0.5637 0.0137 + 175GLY HN72446 4.113 12.957 17.940 0.1741 -1.8508 1.1294 + 175GLY CA72447 4.100 12.887 17.738 -0.0769 0.1252 -0.0841 + 175GLY HA172448 4.001 12.929 17.743 -1.4224 -2.7442 -0.5775 + 175GLY HA272449 4.107 12.781 17.718 2.3995 0.4554 -1.3355 + 175GLY C72450 4.161 12.952 17.620 -0.2285 -0.5313 0.2617 + 175GLY O72451 4.174 12.896 17.510 0.4209 -0.0684 -0.4300 + 176PHE N72452 4.203 13.079 17.634 -0.7926 -0.1376 0.0193 + 176PHE HN72453 4.192 13.139 17.714 0.6939 0.9330 -0.5194 + 176PHE CA72454 4.273 13.149 17.526 0.5089 -0.0245 -0.0821 + 176PHE HA72455 4.210 13.141 17.438 -2.4885 2.6923 1.5927 + 176PHE CB72456 4.297 13.301 17.554 0.1068 0.9441 -1.3043 + 176PHE HB172457 4.349 13.294 17.652 -2.5613 -3.1485 0.0771 + 176PHE HB272458 4.199 13.354 17.553 1.0307 2.7589 -1.0997 + 176PHE CG72459 4.381 13.368 17.447 -0.4218 0.0929 0.3228 + 176PHE CD172460 4.329 13.418 17.332 0.2615 -0.3966 0.5216 + 176PHE HD172461 4.223 13.418 17.315 0.3652 1.9051 -0.4589 + 176PHE CE172462 4.406 13.483 17.236 0.0880 0.6330 0.3362 + 176PHE HE172463 4.349 13.527 17.155 -1.0203 0.9882 1.2812 + 176PHE CZ72464 4.543 13.489 17.243 -0.7846 0.2180 -0.2695 + 176PHE HZ72465 4.608 13.549 17.180 0.2978 -1.7171 -1.0740 + 176PHE CD272466 4.522 13.368 17.457 0.2501 -0.4291 -0.1262 + 176PHE HD272467 4.567 13.344 17.552 0.7043 1.6653 0.2326 + 176PHE CE272468 4.602 13.431 17.362 -0.2902 0.0112 0.6549 + 176PHE HE272469 4.708 13.436 17.384 -0.4520 -1.3240 1.8816 + 176PHE C72470 4.401 13.071 17.496 -0.3017 0.6171 0.6791 + 176PHE O72471 4.428 13.034 17.381 0.3182 0.4578 -0.3187 + 177VAL N72472 4.484 13.034 17.598 0.0393 -0.7146 -0.1465 + 177VAL HN72473 4.467 13.073 17.689 -0.4772 -0.6451 -0.2662 + 177VAL CA72474 4.610 12.952 17.585 -0.0022 0.2973 -0.1802 + 177VAL HA72475 4.654 12.987 17.493 -2.2650 1.1857 -1.0109 + 177VAL CB72476 4.718 12.981 17.695 -0.5313 -0.0914 -0.2751 + 177VAL HB72477 4.809 12.929 17.656 0.3398 -2.7145 4.4381 + 177VAL CG172478 4.747 13.127 17.707 -0.9866 -0.9643 -0.2685 + 177VAL HG1172479 4.656 13.176 17.747 -1.1391 -1.9729 0.6646 + 177VAL HG1272480 4.758 13.167 17.604 -0.0922 -0.1490 0.1305 + 177VAL HG1372481 4.844 13.150 17.757 -0.4766 0.2975 -1.7444 + 177VAL CG272482 4.675 12.932 17.835 -0.4418 -0.7455 0.6498 + 177VAL HG2172483 4.751 12.942 17.916 -0.4693 -3.7910 1.1652 + 177VAL HG2272484 4.650 12.824 17.836 1.0657 -1.1155 0.7230 + 177VAL HG2372485 4.588 12.982 17.882 0.1435 -0.4001 1.3919 + 177VAL C72486 4.591 12.804 17.555 -0.5570 0.0793 -0.4934 + 177VAL O72487 4.665 12.744 17.476 -0.0315 -0.4718 0.0881 + 178PHE N72488 4.490 12.738 17.599 -0.6435 -0.2080 0.3064 + 178PHE HN72489 4.453 12.772 17.684 0.8561 1.1145 0.4839 + 178PHE CA72490 4.451 12.612 17.547 -0.0303 -0.3413 0.4470 + 178PHE HA72491 4.546 12.560 17.557 0.3634 0.3492 0.4023 + 178PHE CB72492 4.350 12.539 17.643 0.3740 -0.0618 0.0428 + 178PHE HB172493 4.257 12.601 17.650 -0.0456 -0.7173 0.4715 + 178PHE HB272494 4.383 12.533 17.749 -2.0862 3.2980 1.2185 + 178PHE CG72495 4.303 12.403 17.583 0.0123 0.0888 -0.4424 + 178PHE CD172496 4.400 12.303 17.557 -0.1553 0.0760 -0.9679 + 178PHE HD172497 4.504 12.316 17.584 -0.3558 0.4754 -0.3703 + 178PHE CE172498 4.357 12.182 17.486 0.2259 -0.4241 -0.0860 + 178PHE HE172499 4.427 12.115 17.437 0.0553 -1.7621 1.4111 + 178PHE CZ72500 4.221 12.164 17.461 -0.1984 0.2162 -0.3061 + 178PHE HZ72501 4.201 12.072 17.409 4.4128 -1.0768 -0.2718 + 178PHE CD272502 4.162 12.374 17.559 -0.4080 -0.4376 -0.2144 + 178PHE HD272503 4.078 12.439 17.579 -0.7739 -1.1776 0.8088 + 178PHE CE272504 4.122 12.254 17.501 -0.5444 -0.2558 0.1069 + 178PHE HE272505 4.016 12.238 17.486 -0.3746 -2.8028 1.0914 + 178PHE C72506 4.413 12.605 17.400 0.3891 0.1052 0.4311 + 178PHE O72507 4.463 12.520 17.323 0.3528 0.1872 0.0538 + 179LEU N72508 4.327 12.701 17.354 0.3087 -0.5302 -0.3797 + 179LEU HN72509 4.281 12.767 17.413 -1.2111 -1.6578 -0.2599 + 179LEU CA72510 4.296 12.722 17.214 -0.4373 0.0383 0.5275 + 179LEU HA72511 4.249 12.633 17.174 1.8977 -0.6455 -0.9404 + 179LEU CB72512 4.195 12.837 17.204 -0.1667 -0.5514 0.0505 + 179LEU HB172513 4.182 12.869 17.098 -1.8764 0.6078 0.5663 + 179LEU HB272514 4.239 12.924 17.257 -0.4700 0.6574 -1.5905 + 179LEU CG72515 4.050 12.807 17.254 0.2229 0.6703 0.5273 + 179LEU HG72516 4.060 12.752 17.350 1.8630 1.4911 0.8573 + 179LEU CD172517 3.967 12.936 17.259 -0.4702 0.1409 -0.3456 + 179LEU HD1172518 3.999 12.999 17.174 -0.2909 -0.8525 -1.0429 + 179LEU HD1272519 4.004 12.983 17.352 2.2072 -1.0695 -0.6991 + 179LEU HD1372520 3.858 12.916 17.270 -0.3469 -0.2990 0.1431 + 179LEU CD272521 3.992 12.710 17.151 0.2805 0.0860 -0.6789 + 179LEU HD2172522 4.005 12.747 17.047 1.3947 -1.7285 -1.2403 + 179LEU HD2272523 3.883 12.707 17.171 0.4040 1.6952 0.4019 + 179LEU HD2372524 4.025 12.604 17.159 -1.8209 -0.7365 -1.9361 + 179LEU C72525 4.415 12.755 17.128 -0.0000 0.4133 0.6737 + 179LEU O72526 4.425 12.714 17.009 -0.4668 0.3605 0.0896 + 180PHE N72527 4.509 12.834 17.174 0.5272 0.3459 0.2739 + 180PHE HN72528 4.510 12.848 17.273 -0.4571 -1.0890 0.5186 + 180PHE CA72529 4.629 12.865 17.104 -0.0559 -0.5445 0.1112 + 180PHE HA72530 4.603 12.903 17.006 1.0125 -1.9463 -0.7694 + 180PHE CB72531 4.712 12.970 17.172 -0.7308 0.4928 0.1539 + 180PHE HB172532 4.800 12.936 17.229 -1.6493 -2.8161 -0.2033 + 180PHE HB272533 4.645 13.021 17.245 -2.4000 -3.0093 1.2639 + 180PHE CG72534 4.755 13.074 17.064 -0.4109 -0.8022 -0.0767 + 180PHE CD172535 4.714 13.208 17.083 0.8448 -0.2916 -0.4252 + 180PHE HD172536 4.650 13.227 17.168 1.8140 -1.6856 0.6546 + 180PHE CE172537 4.759 13.308 16.992 0.1622 0.1038 0.5883 + 180PHE HE172538 4.730 13.410 17.011 -2.8387 -0.6900 0.7195 + 180PHE CZ72539 4.846 13.277 16.885 0.3792 0.2652 -0.0533 + 180PHE HZ72540 4.874 13.349 16.809 2.1337 0.0911 0.3875 + 180PHE CD272541 4.850 13.042 16.963 -0.7879 -0.1216 -0.3637 + 180PHE HD272542 4.877 12.940 16.940 -0.2667 -0.5957 2.0714 + 180PHE CE272543 4.885 13.144 16.871 0.3878 0.0106 0.1855 + 180PHE HE272544 4.949 13.128 16.786 -1.3614 0.1008 -1.1919 + 180PHE C72545 4.720 12.740 17.087 0.1615 -0.0806 -0.1390 + 180PHE O72546 4.756 12.706 16.979 0.0993 0.0395 0.0330 + 181ALA N72547 4.744 12.662 17.192 0.3762 -0.1349 0.0668 + 181ALA HN72548 4.705 12.697 17.277 -0.4697 -1.2665 0.1781 + 181ALA CA72549 4.821 12.539 17.191 -0.2536 -0.0426 -0.1657 + 181ALA HA72550 4.910 12.556 17.133 -0.5885 0.1751 -0.6147 + 181ALA CB72551 4.854 12.503 17.337 -0.0304 -0.2927 -0.5504 + 181ALA HB172552 4.766 12.504 17.405 0.7331 1.3456 0.5022 + 181ALA HB272553 4.914 12.584 17.385 0.2812 0.1071 -1.5836 + 181ALA HB372554 4.913 12.409 17.346 1.4952 0.5032 -1.6360 + 181ALA C72555 4.753 12.417 17.124 0.8161 -0.0230 -1.0042 + 181ALA O72556 4.815 12.314 17.098 -0.2612 -0.2169 0.1746 + 182SER N72557 4.621 12.426 17.089 -0.0462 0.3246 0.3772 + 182SER HN72558 4.577 12.516 17.093 0.6320 0.7280 -0.7853 + 182SER CA72559 4.550 12.307 17.027 0.2795 -0.4029 0.2109 + 182SER HA72560 4.626 12.239 16.991 -0.2681 0.1949 -2.2794 + 182SER CB72561 4.447 12.239 17.119 0.4063 0.2224 0.5915 + 182SER HB172562 4.505 12.196 17.203 0.6736 -0.2113 0.1860 + 182SER HB272563 4.402 12.146 17.077 -0.6247 -0.4025 2.9140 + 182SER OG72564 4.351 12.325 17.186 0.2654 -0.3681 0.5425 + 182SER HG172565 4.399 12.378 17.251 -1.5488 1.5314 0.4112 + 182SER C72566 4.483 12.354 16.893 -0.4038 -0.0119 0.1891 + 182SER O72567 4.544 12.320 16.787 -0.3402 0.2178 0.4076 + 183VAL N72568 4.371 12.430 16.898 -0.0338 0.2976 0.3562 + 183VAL HN72569 4.332 12.442 16.989 0.8669 0.2527 0.7581 + 183VAL CA72570 4.301 12.475 16.783 -0.2805 -0.5016 -0.1676 + 183VAL HA72571 4.270 12.385 16.732 -0.4279 0.2595 -1.4821 + 183VAL CB72572 4.160 12.538 16.831 0.9722 0.3700 0.4331 + 183VAL HB72573 4.181 12.623 16.899 -1.6399 0.8851 0.7303 + 183VAL CG172574 4.080 12.605 16.707 -0.6443 0.0951 -0.6438 + 183VAL HG1172575 3.974 12.618 16.738 -0.5359 0.2585 -0.3295 + 183VAL HG1272576 4.056 12.534 16.625 -3.7507 1.1931 -0.8214 + 183VAL HG1372577 4.136 12.694 16.674 -0.8233 0.6644 0.5345 + 183VAL CG272578 4.070 12.430 16.905 -0.2838 0.1147 0.0593 + 183VAL HG2172579 4.055 12.332 16.856 2.8183 -0.0144 -0.8538 + 183VAL HG2272580 3.972 12.480 16.924 0.3955 0.7800 2.0771 + 183VAL HG2372581 4.117 12.404 17.002 -0.5535 4.1169 1.4669 + 183VAL C72582 4.367 12.557 16.681 0.3885 0.3859 -0.6509 + 183VAL O72583 4.350 12.533 16.563 0.0585 -0.4432 0.0135 + 184TRP N72584 4.448 12.661 16.716 -0.3095 -0.2149 -0.0484 + 184TRP HN72585 4.448 12.696 16.809 0.9850 -0.6252 0.1270 + 184TRP CA72586 4.533 12.725 16.621 -0.6129 -0.2287 0.0540 + 184TRP HA72587 4.464 12.749 16.541 -0.3044 0.0950 -0.1153 + 184TRP CB72588 4.600 12.858 16.686 0.0692 0.1578 0.8308 + 184TRP HB172589 4.647 12.836 16.784 1.7570 -1.2378 -0.2333 + 184TRP HB272590 4.511 12.923 16.701 0.6438 0.9777 0.7674 + 184TRP CG72591 4.704 12.930 16.602 0.4652 0.2356 0.4512 + 184TRP CD172592 4.674 13.017 16.501 0.5898 -0.1512 -0.9301 + 184TRP HD172593 4.573 13.053 16.490 0.0408 -0.7893 1.4638 + 184TRP NE172594 4.791 13.044 16.431 0.3577 0.3186 0.7719 + 184TRP HE172595 4.796 13.096 16.348 2.5292 0.9915 1.2641 + 184TRP CE272596 4.889 12.966 16.476 -0.8287 0.3799 -0.2513 + 184TRP CD272597 4.845 12.897 16.594 0.4351 0.6693 0.4390 + 184TRP CE372598 4.938 12.814 16.666 -1.0878 -0.4603 0.2402 + 184TRP HE372599 4.907 12.761 16.755 -0.8797 -0.3856 0.3556 + 184TRP CZ372600 5.070 12.824 16.621 -0.1791 0.1908 -0.4859 + 184TRP HZ372601 5.153 12.780 16.674 0.5695 1.2809 -0.7079 + 184TRP CZ272602 5.016 12.961 16.431 -0.4925 0.6648 0.0124 + 184TRP HZ272603 5.047 13.013 16.341 -0.3675 0.3115 -0.1486 + 184TRP CH272604 5.112 12.895 16.508 -0.1537 -0.1874 0.0415 + 184TRP HH272605 5.217 12.891 16.481 0.1700 0.0776 1.2152 + 184TRP C72606 4.639 12.639 16.556 -1.1581 -0.3846 0.5291 + 184TRP O72607 4.664 12.655 16.438 -0.5835 0.0830 0.2933 + 185MET N72608 4.708 12.549 16.629 0.6531 0.6983 -0.0485 + 185MET HN72609 4.674 12.525 16.719 -0.4366 0.7928 -0.4226 + 185MET CA72610 4.829 12.470 16.584 0.7089 -0.7634 -1.0332 + 185MET HA72611 4.891 12.539 16.528 0.1002 -1.1555 -2.2361 + 185MET CB72612 4.911 12.447 16.708 0.0598 -0.5495 -0.3073 + 185MET HB172613 4.846 12.408 16.789 1.0022 -0.5016 0.4852 + 185MET HB272614 4.950 12.542 16.751 -0.1026 -1.4864 2.0744 + 185MET CG72615 5.010 12.336 16.697 0.0809 -0.3929 0.2922 + 185MET HG172616 4.949 12.257 16.649 0.6798 -1.2762 0.9451 + 185MET HG272617 5.036 12.295 16.797 -0.0982 1.4378 1.1407 + 185MET SD72618 5.161 12.390 16.604 -0.5367 0.2111 -0.2740 + 185MET CE72619 5.230 12.226 16.588 0.3251 -0.1137 -0.0652 + 185MET HE172620 5.334 12.227 16.551 0.1816 -3.2064 -0.7771 + 185MET HE272621 5.166 12.164 16.522 -2.0391 -0.7749 2.6328 + 185MET HE372622 5.217 12.177 16.687 1.6096 -0.1227 0.1125 + 185MET C72623 4.812 12.363 16.479 -0.0187 -0.5758 -0.1048 + 185MET O72624 4.727 12.272 16.499 0.0089 -0.3673 0.1911 + 186ALA N72625 4.889 12.372 16.364 -0.2166 0.5745 0.1533 + 186ALA HN72626 4.938 12.457 16.345 1.3859 0.3774 2.8407 + 186ALA CA72627 4.886 12.280 16.255 -0.2206 0.0068 0.6041 + 186ALA HA72628 4.801 12.312 16.196 0.7582 2.2642 0.3243 + 186ALA CB72629 5.011 12.286 16.165 -0.5374 0.3428 0.8981 + 186ALA HB172630 5.100 12.237 16.209 -1.3854 -3.7351 -1.4331 + 186ALA HB272631 5.035 12.391 16.137 -0.5640 -0.0381 -0.6326 + 186ALA HB372632 5.001 12.221 16.075 2.2262 -2.0637 2.1646 + 186ALA C72633 4.867 12.132 16.283 -0.2838 -0.5208 0.4136 + 186ALA O72634 4.911 12.083 16.391 0.2994 -0.3902 0.4249 + 187PHE N72635 4.802 12.069 16.186 0.7565 -0.4594 -0.4433 + 187PHE HN72636 4.780 12.129 16.109 1.2539 1.2036 0.6455 + 187PHE CA72637 4.774 11.927 16.183 0.9048 -0.0914 0.5286 + 187PHE HA72638 4.718 11.904 16.273 -1.3268 -0.2301 -0.8170 + 187PHE CB72639 4.679 11.899 16.064 -0.3117 0.4464 -0.7372 + 187PHE HB172640 4.665 11.789 16.067 0.7468 0.2985 2.2219 + 187PHE HB272641 4.729 11.935 15.971 -0.1898 2.4495 0.0623 + 187PHE CG72642 4.549 11.965 16.094 -0.7970 0.0037 0.1469 + 187PHE CD172643 4.511 12.087 16.043 0.1326 -0.6198 0.3809 + 187PHE HD172644 4.577 12.154 15.991 -2.6957 0.5684 -1.9880 + 187PHE CE172645 4.387 12.145 16.075 0.0039 -0.7017 -0.1963 + 187PHE HE172646 4.373 12.248 16.048 2.3358 -0.4100 -0.4874 + 187PHE CZ72647 4.292 12.069 16.148 0.2010 -0.1029 0.1499 + 187PHE HZ72648 4.201 12.115 16.185 1.1645 0.7436 1.5937 + 187PHE CD272649 4.455 11.890 16.168 0.3115 -0.2747 -0.3592 + 187PHE HD272650 4.470 11.792 16.211 0.5163 0.3627 1.1010 + 187PHE CE272651 4.335 11.948 16.200 -0.1754 -0.4361 0.2797 + 187PHE HE272652 4.261 11.889 16.252 -2.5602 0.7098 -1.6037 + 187PHE C72653 4.899 11.838 16.182 -0.3038 0.3044 -0.2938 + 187PHE O72654 5.003 11.871 16.124 0.6491 -0.1789 -0.0239 + 188ASP N72655 4.898 11.724 16.266 0.0634 -0.1416 0.0693 + 188ASP HN72656 4.818 11.705 16.322 0.0604 0.1400 0.1635 + 188ASP CA72657 5.007 11.626 16.270 -0.1805 -0.5217 0.9024 + 188ASP HA72658 5.099 11.682 16.275 -0.2227 -0.2145 -1.0803 + 188ASP CB72659 4.995 11.540 16.400 -0.3200 -0.0299 0.2951 + 188ASP HB172660 4.907 11.472 16.400 -0.8688 0.6092 -1.6509 + 188ASP HB272661 4.982 11.614 16.482 0.3576 1.1580 -0.6344 + 188ASP CG72662 5.131 11.467 16.430 -0.2607 -0.1552 -0.2366 + 188ASP OD172663 5.240 11.508 16.397 0.4643 -0.1157 0.0036 + 188ASP OD272664 5.120 11.373 16.511 -0.2546 0.0335 -0.4469 + 188ASP C72665 5.019 11.537 16.142 0.3336 0.4050 -0.3563 + 188ASP O72666 4.935 11.529 16.055 -0.3957 -0.2094 -0.2412 + 189HSD N72667 5.136 11.475 16.119 0.5864 -0.0775 0.2309 + 189HSD HN72668 5.208 11.478 16.189 -0.3356 1.0621 1.1644 + 189HSD CA72669 5.176 11.391 16.001 -0.3224 -0.3442 -0.8607 + 189HSD HA72670 5.152 11.441 15.908 -0.2479 0.8783 -0.2442 + 189HSD CB72671 5.323 11.341 16.019 -0.5547 0.5329 -0.9516 + 189HSD HB172672 5.358 11.288 15.928 3.7878 -0.2565 0.9548 + 189HSD HB272673 5.329 11.255 16.089 0.4445 0.6198 -0.9188 + 189HSD ND172674 5.466 11.481 16.178 0.4728 -1.0291 -0.1726 + 189HSD HD172675 5.433 11.437 16.261 1.1807 -0.2002 0.5597 + 189HSD CG72676 5.407 11.450 16.057 0.2450 -0.5217 0.9810 + 189HSD CE172677 5.538 11.596 16.157 0.7193 -0.3287 0.3019 + 189HSD HE172678 5.597 11.631 16.241 0.8556 -0.5085 0.2812 + 189HSD NE272679 5.514 11.646 16.039 0.0308 -0.2646 -0.6913 + 189HSD CD272680 5.427 11.562 15.978 -0.2913 0.2605 0.3389 + 189HSD HD272681 5.404 11.574 15.873 0.1631 0.8731 0.3100 + 189HSD C72682 5.081 11.264 16.001 -0.1732 -1.1068 -0.0637 + 189HSD O72683 5.037 11.220 16.108 0.1672 0.4124 -0.1386 + 190ARG N72684 5.041 11.210 15.886 0.0255 -0.5173 0.0586 + 190ARG HN72685 5.053 11.261 15.801 -0.8282 -0.0982 0.1819 + 190ARG CA72686 4.944 11.097 15.874 -0.3755 0.0511 0.4308 + 190ARG HA72687 4.866 11.113 15.948 0.0323 0.1269 0.8537 + 190ARG CB72688 4.873 11.092 15.731 0.9075 -0.0023 0.4011 + 190ARG HB172689 4.948 11.078 15.650 -1.4554 0.9114 -2.1223 + 190ARG HB272690 4.839 11.198 15.718 -1.7797 -0.7255 0.7764 + 190ARG CG72691 4.761 10.989 15.710 -0.7818 0.0825 0.1957 + 190ARG HG172692 4.685 11.000 15.790 -0.1431 1.9970 0.5932 + 190ARG HG272693 4.809 10.889 15.720 -1.8118 -0.6706 -1.8650 + 190ARG CD72694 4.689 10.993 15.576 0.3287 0.5702 -0.3316 + 190ARG HD172695 4.645 11.095 15.568 0.7065 0.9496 1.8271 + 190ARG HD272696 4.608 10.917 15.574 1.4253 -0.7291 1.5865 + 190ARG NE72697 4.788 10.961 15.468 -0.0368 -0.3544 0.8430 + 190ARG HE72698 4.849 11.033 15.436 -1.3325 0.8111 0.9349 + 190ARG CZ72699 4.821 10.835 15.428 0.5890 0.6864 -0.3166 + 190ARG NH172700 4.905 10.816 15.332 0.1847 -0.1539 0.2945 + 190ARG HH1172701 4.901 10.885 15.260 1.4766 1.3873 1.6235 + 190ARG HH1272702 4.933 10.722 15.311 -0.0484 -0.1536 -0.0105 + 190ARG NH272703 4.783 10.735 15.499 -0.0679 0.0695 -0.5489 + 190ARG HH2172704 4.724 10.749 15.579 1.2680 -1.2522 0.7294 + 190ARG HH2272705 4.820 10.642 15.491 -3.7442 -1.5222 -1.3043 + 190ARG C72706 5.001 10.963 15.917 0.2417 -0.0165 0.1397 + 190ARG O72707 5.102 10.921 15.858 0.2208 0.2601 -0.1674 + 191GLN N72708 4.943 10.893 16.020 -0.2554 -0.0545 0.0025 + 191GLN HN72709 4.865 10.926 16.073 -1.5929 -0.5143 -1.6130 + 191GLN CA72710 4.978 10.755 16.056 0.4015 -0.0573 0.0111 + 191GLN HA72711 5.084 10.745 16.038 1.1154 -1.0141 3.9296 + 191GLN CB72712 4.945 10.736 16.212 -0.2061 -0.1412 -0.0497 + 191GLN HB172713 5.016 10.652 16.228 1.7871 0.8961 -2.5991 + 191GLN HB272714 4.837 10.710 16.216 0.2277 -2.4980 -1.3167 + 191GLN CG72715 4.977 10.844 16.315 -0.2468 0.5563 0.1331 + 191GLN HG172716 4.995 10.795 16.413 -0.2458 0.2811 -0.0018 + 191GLN HG272717 4.901 10.923 16.335 1.9524 2.4099 1.5837 + 191GLN CD72718 5.118 10.911 16.308 -0.4898 0.4902 1.2246 + 191GLN OE172719 5.229 10.859 16.285 -0.3089 0.1344 0.2135 + 191GLN NE272720 5.117 11.045 16.331 -0.1522 0.0153 -0.2505 + 191GLN HE2172721 5.205 11.090 16.339 -0.7480 0.8376 2.7987 + 191GLN HE2272722 5.031 11.086 16.362 0.2699 0.7074 0.0134 + 191GLN C72723 4.910 10.649 15.968 -0.0992 -0.9854 -0.0799 + 191GLN O72724 4.807 10.682 15.909 -0.3339 0.7557 0.5680 + 192ALA N72725 4.970 10.534 15.953 0.5965 0.5250 0.3770 + 192ALA HN72726 5.060 10.510 15.987 0.2123 -2.7718 -0.5908 + 192ALA CA72727 4.910 10.417 15.887 0.1159 0.6019 0.3520 + 192ALA HA72728 4.885 10.442 15.784 -0.9236 -1.1222 0.1369 + 192ALA CB72729 4.998 10.288 15.882 -0.4885 -0.2491 0.3220 + 192ALA HB172730 4.951 10.227 15.802 -1.2452 2.6990 -1.6386 + 192ALA HB272731 5.011 10.235 15.979 -0.4754 -2.1353 -0.6687 + 192ALA HB372732 5.101 10.312 15.846 0.0282 0.2389 2.0245 + 192ALA C72733 4.781 10.374 15.948 0.2745 0.0176 -0.2990 + 192ALA O72734 4.676 10.364 15.882 -0.4545 -0.3612 -0.7415 + 193GLN N72735 4.782 10.356 16.086 0.0042 -0.1471 0.4432 + 193GLN HN72736 4.861 10.381 16.141 0.0408 -0.5349 0.5647 + 193GLN CA72737 4.659 10.316 16.147 0.1862 -0.5919 -0.6740 + 193GLN HA72738 4.605 10.267 16.067 0.5800 -2.4378 0.1298 + 193GLN CB72739 4.685 10.210 16.256 -0.5261 -0.5257 -0.2887 + 193GLN HB172740 4.603 10.187 16.328 0.5516 -1.1918 0.7760 + 193GLN HB272741 4.754 10.259 16.329 -0.9712 0.9440 -0.8253 + 193GLN CG72742 4.752 10.077 16.204 0.1843 0.0843 -0.4610 + 193GLN HG172743 4.743 9.998 16.282 -1.2166 -2.4457 -3.0042 + 193GLN HG272744 4.857 10.104 16.184 1.2473 -0.9669 3.0282 + 193GLN CD72745 4.688 10.030 16.071 0.0284 0.2141 0.6104 + 193GLN OE172746 4.756 10.011 15.973 0.8558 0.1753 0.1082 + 193GLN NE272747 4.556 10.012 16.072 0.1360 -0.6066 -0.1316 + 193GLN HE2172748 4.516 9.966 15.993 0.9063 -1.4656 -0.0368 + 193GLN HE2272749 4.511 10.032 16.159 1.4771 0.1309 0.4237 + 193GLN C72750 4.560 10.429 16.191 -0.3126 -0.3417 0.1425 + 193GLN O72751 4.612 10.530 16.248 0.0455 -0.6005 0.3164 + 194GLY N72752 4.430 10.443 16.151 0.6322 0.7590 -0.6211 + 194GLY HN72753 4.387 10.387 16.080 2.1685 0.4736 -1.3597 + 194GLY CA72754 4.343 10.556 16.177 0.3491 0.9711 0.0708 + 194GLY HA172755 4.400 10.631 16.229 1.1604 0.1212 0.4371 + 194GLY HA272756 4.256 10.515 16.226 3.0123 -2.8817 2.1368 + 194GLY C72757 4.300 10.621 16.037 -0.5720 0.1493 0.5811 + 194GLY O72758 4.367 10.599 15.933 0.2530 -0.1209 -0.2909 + 195ILE N72759 4.195 10.702 16.041 0.4367 0.2983 0.2205 + 195ILE HN72760 4.141 10.727 16.121 0.5987 0.8496 0.1652 + 195ILE CA72761 4.161 10.777 15.919 -0.0505 0.9720 -0.2113 + 195ILE HA72762 4.228 10.762 15.836 -0.3734 1.5179 -0.5776 + 195ILE CB72763 4.022 10.731 15.867 -0.7317 -0.6382 0.2442 + 195ILE HB72764 3.972 10.717 15.966 -0.2322 -0.5047 0.5187 + 195ILE CG272765 3.957 10.835 15.776 0.6419 0.2848 0.2864 + 195ILE HG2172766 3.942 10.928 15.834 -1.6784 1.4112 -1.9004 + 195ILE HG2272767 3.861 10.806 15.728 0.6534 0.5720 0.0836 + 195ILE HG2372768 4.028 10.860 15.694 -0.9341 1.7089 -0.6929 + 195ILE CG172769 4.027 10.587 15.802 0.0862 -0.3471 -0.0084 + 195ILE HG1172770 4.093 10.525 15.866 0.1354 1.3191 1.6259 + 195ILE HG1272771 4.051 10.589 15.694 -1.4750 0.5206 -0.3670 + 195ILE CD72772 3.883 10.514 15.804 -0.6128 -0.1502 -0.0080 + 195ILE HD172773 3.901 10.419 15.750 2.5373 0.6544 -0.6285 + 195ILE HD272774 3.797 10.560 15.751 -0.3017 -0.7111 -1.0449 + 195ILE HD372775 3.855 10.492 15.909 2.0536 -2.0609 0.4089 + 195ILE C72776 4.185 10.929 15.945 0.7179 -0.3157 0.2668 + 195ILE O72777 4.138 10.993 16.040 0.3017 -0.7163 0.1180 + 196GLY N72778 4.258 11.000 15.858 0.2794 -0.4953 -0.3138 + 196GLY HN72779 4.296 10.946 15.783 0.1354 -0.4211 -0.4415 + 196GLY CA72780 4.297 11.147 15.867 -0.4722 0.3762 0.2511 + 196GLY HA172781 4.206 11.200 15.893 -0.7485 0.2896 -0.4917 + 196GLY HA272782 4.334 11.178 15.770 0.0968 0.3321 0.4528 + 196GLY C72783 4.405 11.192 15.966 -0.1706 0.1408 0.0746 + 196GLY O72784 4.487 11.119 16.022 -0.2179 0.3363 0.1422 + 197ARG N72785 4.403 11.322 15.997 -0.3636 0.4045 -0.2570 + 197ARG HN72786 4.325 11.379 15.970 0.6425 3.2023 2.2185 + 197ARG CA72787 4.507 11.381 16.069 0.0536 0.7245 1.0435 + 197ARG HA72788 4.588 11.311 16.085 0.1764 -0.1494 -2.5013 + 197ARG CB72789 4.578 11.497 15.984 -0.5171 0.3496 -0.0822 + 197ARG HB172790 4.650 11.546 16.053 -1.8001 2.2217 -0.0275 + 197ARG HB272791 4.498 11.569 15.955 -0.3561 0.7636 0.4939 + 197ARG CG72792 4.652 11.444 15.863 -0.4279 -0.2208 -0.2289 + 197ARG HG172793 4.590 11.382 15.796 -1.3364 -1.4441 1.6516 + 197ARG HG272794 4.729 11.375 15.905 -0.3813 -0.8220 -1.2692 + 197ARG CD72795 4.703 11.559 15.767 -0.6011 -0.6678 0.1481 + 197ARG HD172796 4.627 11.634 15.738 0.5793 -0.0163 -1.4149 + 197ARG HD272797 4.745 11.516 15.673 0.0952 2.3405 -1.0306 + 197ARG NE72798 4.817 11.627 15.832 0.6194 -0.8315 -0.5652 + 197ARG HE72799 4.836 11.601 15.926 -0.3434 1.9023 0.4988 + 197ARG CZ72800 4.886 11.729 15.781 -0.3748 0.2098 -0.2920 + 197ARG NH172801 4.989 11.768 15.858 0.1582 -0.2591 -0.7689 + 197ARG HH1172802 4.996 11.743 15.954 -0.4440 -2.2579 -1.2114 + 197ARG HH1272803 5.042 11.850 15.836 1.4316 -0.2339 2.0106 + 197ARG NH272804 4.859 11.783 15.667 0.2715 -0.6130 0.7538 + 197ARG HH2172805 4.926 11.840 15.620 0.9901 -1.7816 0.3303 + 197ARG HH2272806 4.790 11.743 15.607 1.8377 -1.5479 -0.4756 + 197ARG C72807 4.460 11.438 16.200 1.1078 -0.1307 0.1162 + 197ARG O72808 4.346 11.490 16.218 0.5939 -0.0242 -0.7959 + 198VAL N72809 4.543 11.433 16.308 -0.2545 -0.3054 0.6059 + 198VAL HN72810 4.631 11.387 16.302 0.5899 1.4259 -2.0529 + 198VAL CA72811 4.505 11.485 16.435 0.8562 -0.4649 0.1463 + 198VAL HA72812 4.409 11.536 16.441 0.4397 -1.2786 0.5086 + 198VAL CB72813 4.506 11.377 16.546 0.1662 -0.3173 -0.3031 + 198VAL HB72814 4.498 11.427 16.644 2.0978 -2.4516 1.0474 + 198VAL CG172815 4.377 11.294 16.517 0.0484 -0.2270 0.5095 + 198VAL HG1172816 4.350 11.226 16.601 0.1073 -1.2925 -0.3181 + 198VAL HG1272817 4.397 11.236 16.425 1.7777 -1.5592 1.6476 + 198VAL HG1372818 4.291 11.361 16.496 -0.7448 -1.4285 -0.1481 + 198VAL CG272819 4.625 11.283 16.547 -0.2645 1.2041 -0.4689 + 198VAL HG2172820 4.643 11.244 16.444 -0.1899 0.1602 -0.0760 + 198VAL HG2272821 4.618 11.197 16.617 0.4200 0.5747 -1.1606 + 198VAL HG2372822 4.717 11.339 16.574 0.1426 -0.1331 1.0445 + 198VAL C72823 4.592 11.608 16.461 -0.4740 0.6207 -0.4838 + 198VAL O72824 4.664 11.655 16.380 -0.0649 -0.3797 1.3104 + 199ARG N72825 4.581 11.653 16.580 0.1192 0.0569 -0.2190 + 199ARG HN72826 4.506 11.621 16.638 0.3793 -1.7985 -0.8398 + 199ARG CA72827 4.664 11.758 16.634 0.1906 0.0341 0.4329 + 199ARG HA72828 4.704 11.816 16.553 -0.3665 0.3514 0.3826 + 199ARG CB72829 4.586 11.849 16.729 0.1717 0.5326 -0.0875 + 199ARG HB172830 4.655 11.922 16.777 -1.0995 1.1917 0.7765 + 199ARG HB272831 4.549 11.783 16.810 1.9833 -2.2569 -1.3710 + 199ARG CG72832 4.467 11.926 16.673 -0.1848 0.6577 -0.4200 + 199ARG HG172833 4.401 11.956 16.758 -0.4122 -0.0654 -0.3326 + 199ARG HG272834 4.399 11.865 16.610 -0.4827 -0.1743 0.6700 + 199ARG CD72835 4.512 12.047 16.599 -0.0760 -0.3366 0.5861 + 199ARG HD172836 4.574 12.021 16.511 -1.7862 -1.4254 -0.3694 + 199ARG HD272837 4.561 12.124 16.662 1.9080 -0.7730 -0.3563 + 199ARG NE72838 4.377 12.106 16.547 0.1296 0.4831 0.4020 + 199ARG HE72839 4.295 12.091 16.602 -0.8811 1.2014 -0.8880 + 199ARG CZ72840 4.368 12.211 16.466 0.5047 -0.6450 -0.4946 + 199ARG NH172841 4.245 12.248 16.430 -0.1933 -0.4832 0.1083 + 199ARG HH1172842 4.233 12.326 16.369 -1.1983 0.3891 1.3619 + 199ARG HH1272843 4.171 12.181 16.443 0.6264 -1.1900 1.4384 + 199ARG NH272844 4.468 12.274 16.407 0.7512 0.0785 0.4424 + 199ARG HH2172845 4.558 12.250 16.443 0.3068 -0.8979 0.9276 + 199ARG HH2272846 4.463 12.349 16.341 1.1612 -0.3901 -0.1365 + 199ARG C72847 4.787 11.691 16.691 -0.1188 0.3695 0.2289 + 199ARG O72848 4.796 11.569 16.691 -0.3989 0.1543 -0.4273 + 200VAL N72849 4.885 11.765 16.741 0.3119 -0.2709 0.1343 + 200VAL HN72850 4.872 11.864 16.739 0.3304 -0.1432 2.9719 + 200VAL CA72851 4.993 11.706 16.824 0.1434 -0.9266 -0.2808 + 200VAL HA72852 5.031 11.617 16.776 0.0449 -0.0947 -1.9609 + 200VAL CB72853 5.110 11.805 16.838 -0.7561 0.3272 -0.2398 + 200VAL HB72854 5.085 11.892 16.902 -1.8841 -0.0517 -0.1311 + 200VAL CG172855 5.233 11.741 16.910 0.3439 0.9101 -0.3508 + 200VAL HG1172856 5.223 11.751 17.021 -0.0208 -2.4972 0.0331 + 200VAL HG1272857 5.332 11.782 16.883 1.9069 -0.7435 2.3430 + 200VAL HG1372858 5.234 11.630 16.902 -1.0917 0.8715 -0.1922 + 200VAL CG272859 5.162 11.854 16.699 0.9389 0.4355 -0.7040 + 200VAL HG2172860 5.227 11.938 16.732 0.1992 1.4426 -1.7336 + 200VAL HG2272861 5.088 11.898 16.629 3.6562 2.2161 -2.6230 + 200VAL HG2372862 5.223 11.777 16.648 0.7647 0.9778 -1.7560 + 200VAL C72863 4.942 11.672 16.966 -0.6728 0.4803 0.0830 + 200VAL O72864 4.933 11.758 17.052 -0.3947 0.0391 -0.4907 + 201LEU N72865 4.904 11.547 16.987 0.1165 -0.4231 -0.2107 + 201LEU HN72866 4.931 11.489 16.910 0.5047 0.2446 -0.5774 + 201LEU CA72867 4.830 11.488 17.100 0.5866 0.0647 -0.0928 + 201LEU HA72868 4.744 11.553 17.111 1.4139 1.0617 0.6675 + 201LEU CB72869 4.766 11.344 17.067 0.4313 -0.6643 1.3358 + 201LEU HB172870 4.712 11.316 17.160 -1.4674 -1.6610 0.0034 + 201LEU HB272871 4.846 11.273 17.036 1.1576 -0.0838 1.8443 + 201LEU CG72872 4.656 11.345 16.957 -0.6548 0.1675 0.3497 + 201LEU HG72873 4.706 11.368 16.861 -0.4181 -1.5438 0.0304 + 201LEU CD172874 4.608 11.197 16.927 -0.2649 -0.1345 0.3012 + 201LEU HD1172875 4.683 11.128 16.883 0.2198 0.1064 0.7276 + 201LEU HD1272876 4.528 11.202 16.851 1.7919 1.4060 -1.9154 + 201LEU HD1372877 4.590 11.140 17.021 2.3259 -1.6979 -0.0487 + 201LEU CD272878 4.540 11.447 16.981 0.5085 0.8906 -0.7215 + 201LEU HD2172879 4.470 11.433 16.896 1.7597 0.0715 -1.6741 + 201LEU HD2272880 4.575 11.552 16.976 -0.3477 1.1833 -0.6777 + 201LEU HD2372881 4.490 11.433 17.079 -0.6291 0.1709 -1.3851 + 201LEU C72882 4.914 11.506 17.228 0.7817 -0.9367 0.7104 + 201LEU O72883 4.862 11.550 17.337 -0.5281 -0.2171 -0.0691 + 202ILE N72884 5.044 11.487 17.226 -0.1362 -0.5191 0.1549 + 202ILE HN72885 5.084 11.440 17.148 0.1204 -1.8239 1.0419 + 202ILE CA72886 5.138 11.509 17.339 -0.7081 -0.1050 0.1005 + 202ILE HA72887 5.094 11.449 17.417 0.3494 -0.6714 0.2666 + 202ILE CB72888 5.280 11.464 17.294 0.1774 0.4523 -0.0092 + 202ILE HB72889 5.319 11.499 17.196 -1.3978 2.3917 0.0004 + 202ILE CG272890 5.380 11.504 17.402 -0.4062 -0.5078 -0.1883 + 202ILE HG2172891 5.359 11.467 17.504 1.8611 -3.1460 -0.5868 + 202ILE HG2272892 5.400 11.613 17.391 -1.0445 -0.3531 0.1023 + 202ILE HG2372893 5.477 11.457 17.377 -0.3251 0.4140 -1.7931 + 202ILE CG172894 5.277 11.310 17.287 -0.2339 0.0219 -0.4307 + 202ILE HG1172895 5.195 11.286 17.216 -0.6511 0.2853 -0.0396 + 202ILE HG1272896 5.254 11.275 17.390 -1.4976 1.4959 -0.1753 + 202ILE CD72897 5.408 11.249 17.239 0.1800 0.4592 -0.4554 + 202ILE HD172898 5.384 11.142 17.219 0.5181 0.7101 -2.2925 + 202ILE HD272899 5.493 11.264 17.310 -0.9497 -1.7691 1.5053 + 202ILE HD372900 5.428 11.292 17.139 0.9872 0.7867 -0.1634 + 202ILE C72901 5.135 11.649 17.401 0.1884 0.2312 0.3308 + 202ILE O72902 5.135 11.668 17.518 -0.4208 -0.2285 -0.2279 + 203ILE N72903 5.122 11.752 17.317 0.0192 -0.0157 0.4773 + 203ILE HN72904 5.115 11.725 17.222 0.5390 -0.5757 0.5971 + 203ILE CA72905 5.110 11.897 17.358 0.2797 0.3739 -0.2978 + 203ILE HA72906 5.178 11.917 17.439 0.1877 0.7191 -0.3035 + 203ILE CB72907 5.137 11.989 17.238 -0.5788 0.1254 -0.3831 + 203ILE HB72908 5.076 11.954 17.151 -1.3734 1.6791 -0.5011 + 203ILE CG272909 5.087 12.131 17.260 -0.2269 -0.7220 -0.1344 + 203ILE HG2172910 5.108 12.191 17.170 -2.9266 -0.7784 -0.9116 + 203ILE HG2272911 5.120 12.172 17.358 2.4377 0.3209 -1.4063 + 203ILE HG2372912 4.976 12.134 17.257 -0.1784 0.0700 -2.3890 + 203ILE CG172913 5.289 11.989 17.215 -0.5189 -0.2325 -0.3602 + 203ILE HG1172914 5.317 11.882 17.204 -0.8541 -0.6667 2.2351 + 203ILE HG1272915 5.342 12.025 17.307 1.7148 -0.4198 -1.5136 + 203ILE CD72916 5.340 12.070 17.096 -0.4327 -0.1946 -0.2445 + 203ILE HD172917 5.336 12.177 17.127 -1.6421 0.4753 -2.5223 + 203ILE HD272918 5.280 12.053 17.004 1.5569 1.5286 -1.9591 + 203ILE HD372919 5.447 12.042 17.084 0.6505 1.9319 3.0495 + 203ILE C72920 4.983 11.917 17.433 0.9981 0.0828 0.3504 + 203ILE O72921 4.981 11.971 17.545 -0.2026 -0.0169 -0.1419 + 204VAL N72922 4.869 11.870 17.377 0.4077 0.0161 0.3096 + 204VAL HN72923 4.872 11.820 17.291 0.5739 0.5700 -0.0114 + 204VAL CA72924 4.740 11.876 17.442 0.4883 -0.5804 -0.0167 + 204VAL HA72925 4.717 11.981 17.449 -0.6393 -0.8122 -0.0448 + 204VAL CB72926 4.625 11.814 17.357 0.1827 -0.1780 -0.8093 + 204VAL HB72927 4.664 11.712 17.336 0.4919 -0.9513 2.8844 + 204VAL CG172928 4.490 11.812 17.429 0.1738 -0.1042 -0.0456 + 204VAL HG1172929 4.496 11.757 17.525 -0.9486 0.1678 0.1971 + 204VAL HG1272930 4.408 11.772 17.367 -0.7071 1.2828 0.1682 + 204VAL HG1372931 4.465 11.917 17.459 0.4779 -0.7029 2.5859 + 204VAL CG272932 4.618 11.877 17.220 0.4786 -0.6444 0.8061 + 204VAL HG2172933 4.722 11.891 17.183 0.9644 0.4690 2.5088 + 204VAL HG2272934 4.564 11.974 17.222 -0.7194 -1.3108 2.0611 + 204VAL HG2372935 4.554 11.814 17.154 1.7747 -1.8211 0.6002 + 204VAL C72936 4.737 11.814 17.580 -0.2067 -0.0968 -0.3273 + 204VAL O72937 4.691 11.872 17.682 -0.1380 -0.4306 0.4548 + 205GLY N72938 4.801 11.688 17.597 0.6082 -0.7157 -1.0785 + 205GLY HN72939 4.849 11.637 17.526 -0.9674 -2.8278 -0.7292 + 205GLY CA72940 4.814 11.615 17.730 -0.8506 -1.1883 -0.0159 + 205GLY HA172941 4.857 11.517 17.714 -0.7268 -1.5473 2.2656 + 205GLY HA272942 4.717 11.611 17.777 -0.1812 -0.2548 1.5316 + 205GLY C72943 4.899 11.685 17.829 -0.3340 -0.3066 -0.7496 + 205GLY O72944 4.864 11.694 17.949 0.0057 0.5935 0.2083 + 206ILE N72945 5.019 11.742 17.784 0.4999 0.4753 -0.7328 + 206ILE HN72946 5.051 11.736 17.690 0.0233 -1.6937 -0.7977 + 206ILE CA72947 5.094 11.821 17.883 0.2462 0.6849 0.1548 + 206ILE HA72948 5.094 11.754 17.968 -0.2855 0.0764 -0.3132 + 206ILE CB72949 5.240 11.842 17.832 -0.1550 0.5868 0.7077 + 206ILE HB72950 5.270 11.742 17.793 -2.0530 -0.1054 0.9160 + 206ILE CG272951 5.259 11.932 17.716 0.3785 0.0433 0.1644 + 206ILE HG2172952 5.361 11.948 17.674 0.5705 0.5473 0.8223 + 206ILE HG2272953 5.217 12.033 17.731 1.0670 0.3427 0.1025 + 206ILE HG2372954 5.200 11.885 17.634 1.7783 -1.6422 0.0706 + 206ILE CG172955 5.329 11.889 17.942 -0.3162 -0.1493 0.6996 + 206ILE HG1172956 5.314 11.999 17.946 -1.0356 -0.0287 -2.6393 + 206ILE HG1272957 5.430 11.864 17.901 -0.3194 -0.4265 0.8531 + 206ILE CD72958 5.326 11.810 18.070 -0.4965 -0.2775 -0.9515 + 206ILE HD172959 5.321 11.701 18.051 -0.2374 -0.1945 -1.5006 + 206ILE HD272960 5.231 11.843 18.118 0.1235 1.3076 -0.7729 + 206ILE HD372961 5.410 11.817 18.142 -0.6971 -2.2871 -0.4422 + 206ILE C72962 5.027 11.947 17.931 0.3791 -0.3659 -0.9337 + 206ILE O72963 5.030 11.976 18.054 -0.1637 0.3532 0.6513 + 207VAL N72964 4.977 12.025 17.841 0.2711 0.4307 0.1711 + 207VAL HN72965 4.981 12.008 17.743 0.2030 1.1718 0.0356 + 207VAL CA72966 4.891 12.145 17.869 0.1586 -0.4817 0.6795 + 207VAL HA72967 4.956 12.207 17.929 0.9750 -0.8698 0.2147 + 207VAL CB72968 4.856 12.222 17.742 0.9355 -0.2943 0.2749 + 207VAL HB72969 4.833 12.157 17.654 1.6765 0.9406 -0.8743 + 207VAL CG172970 4.752 12.330 17.772 0.0751 -0.3079 0.5369 + 207VAL HG1172971 4.783 12.410 17.842 1.3756 0.0044 -0.3639 + 207VAL HG1272972 4.652 12.286 17.793 0.3512 -2.4552 -2.1358 + 207VAL HG1372973 4.736 12.392 17.682 -1.4639 -1.6083 -0.1252 + 207VAL CG272974 4.975 12.291 17.696 0.2204 -0.5850 -0.0744 + 207VAL HG2172975 4.974 12.340 17.596 1.3033 -0.1813 0.0989 + 207VAL HG2272976 5.054 12.217 17.672 -1.7532 -2.6198 -0.6632 + 207VAL HG2372977 5.007 12.359 17.778 -2.3528 0.0215 0.5332 + 207VAL C72978 4.773 12.124 17.951 -0.1108 -0.3404 -0.7708 + 207VAL O72979 4.753 12.193 18.052 0.4430 -0.0489 0.3374 + 208LEU N72980 4.686 12.023 17.924 -0.3829 0.5388 -0.0114 + 208LEU HN72981 4.698 11.960 17.848 -1.5512 -0.8475 0.8925 + 208LEU CA72982 4.563 12.004 18.007 -0.0930 -0.2937 -0.2651 + 208LEU HA72983 4.513 12.099 18.020 -0.6870 -0.8274 1.7235 + 208LEU CB72984 4.458 11.908 17.939 -0.0855 0.4718 0.0975 + 208LEU HB172985 4.390 11.873 18.020 -0.3361 -0.1908 -0.3937 + 208LEU HB272986 4.513 11.820 17.901 2.5175 1.9313 0.2631 + 208LEU CG72987 4.383 11.968 17.819 0.7868 0.2616 -0.1059 + 208LEU HG72988 4.458 11.984 17.738 -0.5606 -0.1602 -1.5015 + 208LEU CD172989 4.268 11.867 17.765 -0.1116 0.2800 -0.1992 + 208LEU HD1172990 4.201 11.832 17.847 1.4187 0.6327 1.2575 + 208LEU HD1272991 4.322 11.772 17.745 0.4646 0.8456 -1.4194 + 208LEU HD1372992 4.211 11.904 17.678 -0.4344 -0.9533 -0.5363 + 208LEU CD272993 4.303 12.096 17.849 -0.5282 0.2103 -0.5829 + 208LEU HD2172994 4.213 12.061 17.904 -0.1558 -0.7551 -0.5641 + 208LEU HD2272995 4.262 12.135 17.753 0.1609 0.9038 -0.6045 + 208LEU HD2372996 4.351 12.180 17.903 -0.6240 -1.0411 1.5515 + 208LEU C72997 4.608 11.956 18.150 0.3528 -0.4597 -0.3290 + 208LEU O72998 4.538 11.980 18.250 0.0633 -0.6174 0.3320 + 209GLY N72999 4.720 11.882 18.168 -0.1509 0.3681 0.4049 + 209GLY HN73000 4.785 11.875 18.093 -1.3369 -0.7771 -0.5696 + 209GLY CA73001 4.767 11.838 18.299 -0.2754 -0.2107 0.2545 + 209GLY HA173002 4.845 11.767 18.280 -0.2765 0.0043 -0.6051 + 209GLY HA273003 4.682 11.799 18.354 -2.3200 1.7650 -1.2735 + 209GLY C73004 4.819 11.953 18.381 -0.0010 0.1155 0.4991 + 209GLY O73005 4.790 11.960 18.500 -0.2750 -0.2361 0.4443 + 210LEU N73006 4.905 12.046 18.328 -0.4082 0.0081 -0.3530 + 210LEU HN73007 4.948 12.027 18.240 -1.0424 -1.2304 -0.4241 + 210LEU CA73008 4.941 12.172 18.386 -0.7157 -0.3876 -0.2038 + 210LEU HA73009 4.968 12.140 18.485 -0.4694 -1.3509 -0.5800 + 210LEU CB73010 5.060 12.226 18.310 0.2635 -0.3077 -0.3495 + 210LEU HB173011 5.088 12.329 18.342 -1.3562 -0.2270 0.9206 + 210LEU HB273012 5.023 12.236 18.206 -2.4951 1.4238 0.6903 + 210LEU CG73013 5.187 12.142 18.299 -0.4267 -0.2022 -0.4623 + 210LEU HG73014 5.171 12.032 18.300 -3.0971 0.1246 0.1685 + 210LEU CD173015 5.261 12.175 18.174 0.1269 0.6801 0.5168 + 210LEU HD1173016 5.295 12.281 18.177 -3.1585 1.8348 1.2705 + 210LEU HD1273017 5.196 12.170 18.084 -0.4440 -1.1174 0.9896 + 210LEU HD1373018 5.347 12.107 18.157 1.0888 2.5712 -3.2472 + 210LEU CD273019 5.283 12.158 18.423 0.6748 -0.1622 0.5370 + 210LEU HD2173020 5.228 12.140 18.518 3.3794 -1.7176 1.9543 + 210LEU HD2273021 5.320 12.262 18.420 -0.3734 0.1983 -0.7276 + 210LEU HD2373022 5.362 12.080 18.430 1.3295 0.5341 1.1744 + 210LEU C73023 4.837 12.276 18.406 -0.0163 -0.2738 -0.0138 + 210LEU O73024 4.831 12.325 18.516 -0.2757 -0.3375 0.0991 + 211LEU N73025 4.748 12.309 18.309 -0.1900 -0.2249 0.2375 + 211LEU HN73026 4.748 12.275 18.215 -2.2178 -0.5912 0.3157 + 211LEU CA73027 4.646 12.408 18.344 0.1727 -0.2336 -1.5080 + 211LEU HA73028 4.695 12.495 18.386 -1.8166 0.0116 0.4546 + 211LEU CB73029 4.572 12.464 18.218 -0.4314 0.4678 -1.1326 + 211LEU HB173030 4.486 12.527 18.248 -0.2422 -0.8012 2.5812 + 211LEU HB273031 4.519 12.379 18.170 -0.8702 -0.3663 0.7318 + 211LEU CG73032 4.653 12.542 18.115 0.2865 -0.3370 0.5097 + 211LEU HG73033 4.741 12.479 18.091 -0.3835 -1.4549 0.8980 + 211LEU CD173034 4.568 12.560 17.987 0.1061 -0.2150 0.2041 + 211LEU HD1173035 4.614 12.631 17.915 2.1521 -2.0350 -0.4140 + 211LEU HD1273036 4.467 12.600 18.011 -0.0513 0.4568 -1.4366 + 211LEU HD1373037 4.559 12.460 17.939 -0.2322 0.6161 -1.5286 + 211LEU CD273038 4.696 12.678 18.176 -0.3276 0.3417 -0.2770 + 211LEU HD2173039 4.616 12.738 18.224 -0.7647 -0.6269 0.2338 + 211LEU HD2273040 4.746 12.735 18.095 -0.6920 1.3292 0.1771 + 211LEU HD2373041 4.762 12.662 18.264 -0.5777 1.4857 0.1269 + 211LEU C73042 4.547 12.358 18.456 0.0727 -0.2613 0.5119 + 211LEU O73043 4.495 12.432 18.539 -0.1019 -0.0784 0.1535 + 212VAL N73044 4.499 12.229 18.449 0.1987 -0.5715 0.5488 + 212VAL HN73045 4.529 12.169 18.375 0.2328 0.8298 -0.6309 + 212VAL CA73046 4.407 12.182 18.549 -0.4674 0.3159 0.5215 + 212VAL HA73047 4.327 12.255 18.552 0.3925 1.3513 -0.4335 + 212VAL CB73048 4.339 12.048 18.526 0.0350 0.1948 0.1972 + 212VAL HB73049 4.315 12.047 18.417 -0.4105 2.4605 0.2216 + 212VAL CG173050 4.428 11.926 18.543 0.2909 0.0631 -0.9829 + 212VAL HG1173051 4.444 11.900 18.650 0.8439 0.3183 -0.9986 + 212VAL HG1273052 4.533 11.949 18.514 0.0606 2.3965 -0.1872 + 212VAL HG1373053 4.394 11.837 18.486 -0.7467 -0.7450 0.8055 + 212VAL CG273054 4.202 12.033 18.603 -0.3154 0.1187 0.2019 + 212VAL HG2173055 4.144 11.948 18.563 0.8819 0.1587 -1.7500 + 212VAL HG2273056 4.140 12.124 18.588 -1.4906 -0.7596 -0.4570 + 212VAL HG2373057 4.216 12.013 18.711 -0.3498 0.9689 0.3775 + 212VAL C73058 4.458 12.190 18.689 -0.4977 0.9026 0.8964 + 212VAL O73059 4.388 12.214 18.787 0.0485 -0.8396 0.5942 + 213PHE N73060 4.592 12.156 18.702 -0.1785 -0.2054 0.5148 + 213PHE HN73061 4.649 12.141 18.621 -2.6388 0.8190 -1.5557 + 213PHE CA73062 4.657 12.145 18.830 0.3801 -0.3590 0.2785 + 213PHE HA73063 4.611 12.067 18.888 -0.8691 0.4703 0.4501 + 213PHE CB73064 4.802 12.109 18.802 0.1930 0.8884 0.6650 + 213PHE HB173065 4.842 12.198 18.749 -0.3468 1.6605 1.5100 + 213PHE HB273066 4.821 12.020 18.739 0.3652 0.6862 0.9954 + 213PHE CG73067 4.884 12.070 18.917 -0.2113 -0.0089 -0.3326 + 213PHE CD173068 4.837 11.983 19.018 0.4979 -0.5412 0.1710 + 213PHE HD173069 4.737 11.941 19.016 -0.0738 0.5100 2.7776 + 213PHE CE173070 4.918 11.947 19.129 0.2535 0.9293 0.6312 + 213PHE HE173071 4.878 11.874 19.198 -0.4384 0.1559 -0.5524 + 213PHE CZ73072 5.053 11.986 19.129 -0.2375 -0.4477 0.4586 + 213PHE HZ73073 5.120 11.951 19.207 2.3989 2.3809 -0.3116 + 213PHE CD273074 5.019 12.109 18.920 0.7566 -0.4711 0.4036 + 213PHE HD273075 5.050 12.168 18.835 2.4993 -2.3283 -0.3214 + 213PHE CE273076 5.105 12.071 19.027 -0.6492 -0.1913 0.3502 + 213PHE HE273077 5.212 12.085 19.023 -0.5570 -0.9829 -0.1786 + 213PHE C73078 4.646 12.263 18.923 -0.1265 -0.4121 -0.4825 + 213PHE O73079 4.669 12.254 19.045 -0.3401 -0.0743 0.4006 + 214VAL N73080 4.629 12.381 18.858 -0.0347 0.4506 0.0893 + 214VAL HN73081 4.619 12.370 18.759 -0.5503 -0.3958 0.2345 + 214VAL CA73082 4.647 12.510 18.917 -0.1570 -1.1003 -0.0730 + 214VAL HA73083 4.742 12.519 18.966 0.6099 -1.2234 -1.4874 + 214VAL CB73084 4.639 12.620 18.806 -0.2435 -0.4104 -0.7049 + 214VAL HB73085 4.547 12.602 18.748 0.7296 0.3499 -2.5677 + 214VAL CG173086 4.636 12.759 18.867 0.3502 -0.1060 -0.1220 + 214VAL HG1173087 4.709 12.779 18.949 1.1581 -2.6100 -0.1255 + 214VAL HG1273088 4.536 12.780 18.911 0.1146 -1.6647 0.1482 + 214VAL HG1373089 4.658 12.820 18.777 -1.4422 -1.6422 -1.6737 + 214VAL CG273090 4.755 12.602 18.712 0.4534 -0.4680 0.3211 + 214VAL HG2173091 4.727 12.666 18.626 -0.0768 -0.3491 0.5795 + 214VAL HG2273092 4.777 12.499 18.677 1.1652 -0.9577 2.0614 + 214VAL HG2373093 4.844 12.649 18.760 1.1334 -1.5825 0.1948 + 214VAL C73094 4.548 12.540 19.024 0.1385 -0.0287 -0.3287 + 214VAL O73095 4.582 12.591 19.129 -0.1226 0.7538 -0.6031 + 215SER N73096 4.424 12.496 19.002 0.4620 -0.1977 -0.1363 + 215SER HN73097 4.400 12.447 18.919 -1.9495 0.8171 -0.1328 + 215SER CA73098 4.317 12.521 19.097 -0.7029 -0.1627 0.5889 + 215SER HA73099 4.359 12.566 19.186 2.4292 -1.2871 -0.1778 + 215SER CB73100 4.207 12.611 19.029 -0.1339 0.3147 -0.3611 + 215SER HB173101 4.146 12.557 18.954 -0.7902 -0.8161 0.9509 + 215SER HB273102 4.263 12.686 18.968 2.1723 -0.2240 0.9499 + 215SER OG73103 4.104 12.667 19.111 0.4701 0.4088 -0.3755 + 215SER HG173104 4.091 12.610 19.187 -1.5204 -0.2837 -1.1444 + 215SER C73105 4.258 12.398 19.156 -0.2610 0.4377 0.0391 + 215SER O73106 4.171 12.397 19.240 0.3780 0.1366 -0.2014 + 216THR N73107 4.306 12.282 19.111 -0.2307 0.0143 0.1500 + 216THR HN73108 4.384 12.280 19.049 0.5176 -0.2799 1.0833 + 216THR CA73109 4.268 12.151 19.164 -0.2082 0.1439 0.1574 + 216THR HA73110 4.160 12.145 19.166 -0.2334 -0.6471 -1.7825 + 216THR CB73111 4.308 12.044 19.070 -0.6913 0.8066 0.1479 + 216THR HB73112 4.418 12.053 19.054 -0.8123 -0.6545 -2.0842 + 216THR OG173113 4.230 12.036 18.950 -0.1120 -0.1405 -0.6307 + 216THR HG173114 4.278 12.085 18.884 0.6749 -1.6826 -1.2429 + 216THR CG273115 4.288 11.909 19.140 -0.2951 0.0659 -0.2713 + 216THR HG2173116 4.182 11.897 19.171 -0.0803 0.2643 0.5667 + 216THR HG2273117 4.348 11.896 19.233 -1.8060 -0.8115 0.6099 + 216THR HG2373118 4.314 11.825 19.072 4.2216 -0.1426 1.3966 + 216THR C73119 4.316 12.122 19.306 -0.3669 0.0344 -0.3497 + 216THR O73120 4.437 12.130 19.326 0.4161 0.0739 0.1120 + 217THR N73121 4.228 12.090 19.397 0.0911 0.4114 0.0146 + 217THR HN73122 4.134 12.063 19.379 0.5624 -0.8034 -0.7522 + 217THR CA73123 4.270 12.049 19.533 -0.6205 0.0509 0.3770 + 217THR HA73124 4.369 12.005 19.526 -0.0980 0.9488 1.6532 + 217THR CB73125 4.282 12.155 19.641 -0.1862 0.5051 0.5245 + 217THR HB73126 4.351 12.234 19.604 0.3624 0.0628 0.5892 + 217THR OG173127 4.336 12.113 19.765 -0.4479 -0.0645 -0.1591 + 217THR HG173128 4.357 12.193 19.814 -2.7812 0.3628 0.2871 + 217THR CG273129 4.156 12.229 19.678 0.4804 -0.5721 0.5622 + 217THR HG2173130 4.076 12.165 19.723 0.5041 -0.7144 0.4042 + 217THR HG2273131 4.116 12.287 19.592 -1.0081 -1.2618 0.7544 + 217THR HG2373132 4.185 12.301 19.757 0.0646 0.2328 -0.0088 + 217THR C73133 4.176 11.952 19.585 0.5344 0.2293 -0.0225 + 217THR O73134 4.058 11.949 19.547 0.2028 -0.0170 0.0371 + 218VAL N73135 4.229 11.856 19.665 -0.1394 0.0671 0.1888 + 218VAL HN73136 4.326 11.853 19.688 -0.4369 0.3509 1.5264 + 218VAL CA73137 4.146 11.745 19.721 -0.0692 0.6942 0.1432 + 218VAL HA73138 4.068 11.713 19.653 -0.6491 -0.2732 1.2202 + 218VAL CB73139 4.229 11.620 19.762 -0.5235 -0.0489 0.5164 + 218VAL HB73140 4.157 11.541 19.794 1.1148 -1.4145 0.9683 + 218VAL CG173141 4.311 11.574 19.632 -0.4257 -0.0454 0.1361 + 218VAL HG1173142 4.241 11.564 19.546 -0.5509 -0.8198 0.3207 + 218VAL HG1273143 4.352 11.475 19.662 1.7550 1.1047 1.1391 + 218VAL HG1373144 4.394 11.642 19.603 -1.8086 1.6750 0.0213 + 218VAL CG273145 4.322 11.650 19.885 0.6592 -0.3029 -0.0027 + 218VAL HG2173146 4.265 11.703 19.964 -0.7714 -0.8131 -0.6789 + 218VAL HG2273147 4.410 11.714 19.861 0.4009 0.2289 0.4497 + 218VAL HG2373148 4.348 11.548 19.921 -2.6235 -1.0263 0.6434 + 218VAL C73149 4.066 11.796 19.844 0.2626 -0.3917 -0.5796 + 218VAL O73150 3.988 11.721 19.905 0.1195 -0.3423 0.6364 + 219THR N73151 4.084 11.918 19.894 -0.1483 0.8391 -0.0566 + 219THR HN73152 4.153 11.962 19.836 1.6892 -0.9482 0.6856 + 219THR CA73153 4.032 11.971 20.016 -0.2107 -1.1092 -0.0229 + 219THR HA73154 4.028 11.896 20.094 0.8597 -0.8556 0.2952 + 219THR CB73155 4.101 12.091 20.080 -0.4216 0.0736 0.1915 + 219THR HB73156 4.038 12.126 20.165 -0.2624 1.1375 -0.1114 + 219THR OG173157 4.127 12.202 19.989 0.1876 -0.1259 -0.0971 + 219THR HG173158 4.043 12.237 19.957 1.0566 1.6968 -0.4847 + 219THR CG273159 4.245 12.048 20.129 0.1343 0.6754 -0.6704 + 219THR HG2173160 4.288 12.122 20.200 3.1653 -1.5960 0.0520 + 219THR HG2273161 4.319 12.033 20.047 2.0554 -0.7479 1.2104 + 219THR HG2373162 4.231 11.953 20.186 1.3951 0.0984 -1.2775 + 219THR C73163 3.878 11.991 19.998 0.1944 -0.4015 0.2371 + 219THR O73164 3.829 12.009 19.885 -0.6302 -0.0828 0.3868 + 220ALA N73165 3.790 11.989 20.096 0.3402 0.2944 -0.1412 + 220ALA HN73166 3.834 11.971 20.184 2.0247 -0.1207 -1.0416 + 220ALA CA73167 3.645 12.013 20.080 -0.3817 -0.3517 -0.5336 + 220ALA HA73168 3.613 11.952 19.998 -0.9951 0.0208 -0.5797 + 220ALA CB73169 3.574 11.980 20.211 -0.6976 0.0268 0.0481 + 220ALA HB173170 3.468 11.955 20.185 -1.0616 0.8969 0.6676 + 220ALA HB273171 3.586 12.046 20.299 0.9005 -2.1664 1.5723 + 220ALA HB373172 3.614 11.881 20.242 -1.1051 0.2124 1.2343 + 220ALA C73173 3.615 12.158 20.044 0.8945 0.1390 -0.2695 + 220ALA O73174 3.537 12.187 19.957 -0.6711 0.0714 -0.0003 + 221THR N73175 3.681 12.249 20.110 0.3230 -0.1668 0.2869 + 221THR HN73176 3.747 12.242 20.184 1.7858 2.5507 -0.6155 + 221THR CA73177 3.692 12.387 20.059 0.2355 -0.0494 -0.5943 + 221THR HA73178 3.594 12.426 20.033 -0.1711 -0.9508 -0.4600 + 221THR CB73179 3.743 12.486 20.164 -0.1805 -0.0432 -0.0264 + 221THR HB73180 3.840 12.447 20.201 -0.2898 -0.9684 -0.6844 + 221THR OG173181 3.657 12.483 20.273 0.2387 0.7824 0.2205 + 221THR HG173182 3.693 12.418 20.333 -0.1471 0.3003 -0.0618 + 221THR CG273183 3.737 12.634 20.117 0.5836 0.4930 0.1266 + 221THR HG2173184 3.816 12.659 20.042 -0.8712 0.5074 -1.4568 + 221THR HG2273185 3.744 12.701 20.205 2.5732 2.7546 -1.6114 + 221THR HG2373186 3.637 12.656 20.075 0.8218 1.5467 0.0819 + 221THR C73187 3.777 12.395 19.933 0.3192 0.2831 -0.1170 + 221THR O73188 3.885 12.336 19.927 0.2397 -0.0893 0.0040 + 222LYS N73189 3.720 12.458 19.828 0.2182 0.3604 -0.6647 + 222LYS HN73190 3.642 12.519 19.844 0.0249 -0.3866 1.4996 + 222LYS CA73191 3.793 12.473 19.707 0.5568 -0.2780 0.9288 + 222LYS HA73192 3.877 12.405 19.696 0.7875 0.3069 -1.6483 + 222LYS CB73193 3.707 12.440 19.583 -0.0620 0.0209 0.4120 + 222LYS HB173194 3.774 12.454 19.495 -0.1970 -2.4311 -0.1430 + 222LYS HB273195 3.621 12.509 19.570 -0.0123 -0.1646 -1.0790 + 222LYS CG73196 3.668 12.297 19.575 -0.5799 -0.4523 -0.4857 + 222LYS HG173197 3.604 12.273 19.487 -0.8146 -1.5238 -0.0308 + 222LYS HG273198 3.602 12.284 19.663 -3.4347 -0.5688 -2.4938 + 222LYS CD73199 3.784 12.195 19.578 0.3214 -0.1096 -0.1793 + 222LYS HD173200 3.824 12.197 19.681 -0.9126 0.4992 0.3101 + 222LYS HD273201 3.864 12.231 19.510 0.8821 -0.5849 0.2175 + 222LYS CE73202 3.740 12.050 19.534 0.4592 0.7463 0.2865 + 222LYS HE173203 3.820 11.978 19.505 -2.3596 -2.7623 0.5512 + 222LYS HE273204 3.667 12.060 19.451 0.1060 4.1999 0.8540 + 222LYS NZ73205 3.673 11.986 19.646 0.1992 0.4969 0.3754 + 222LYS HZ173206 3.717 12.004 19.739 -0.8349 -1.0655 1.2219 + 222LYS HZ273207 3.655 11.888 19.617 2.4770 0.3357 -0.7337 + 222LYS HZ373208 3.578 12.026 19.649 1.0392 2.6765 -0.3397 + 222LYS C73209 3.845 12.620 19.701 0.0226 -0.2838 0.2152 + 222LYS O73210 3.770 12.716 19.725 0.2602 0.2564 -0.3682 + 223GLY N73211 3.976 12.650 19.666 -0.1967 0.0301 0.6053 + 223GLY HN73212 4.040 12.584 19.627 -1.9544 -0.4868 -1.6649 + 223GLY CA73213 4.023 12.780 19.624 0.4326 -0.1695 0.7984 + 223GLY HA173214 4.131 12.779 19.617 0.3222 -1.1149 -1.7750 + 223GLY HA273215 3.980 12.853 19.692 -1.3994 -1.1017 0.6997 + 223GLY C73216 3.960 12.820 19.495 -0.3899 0.0470 -0.4916 + 223GLY O73217 3.955 12.739 19.402 0.0693 -0.2566 -0.0894 + 224TYR N73218 3.911 12.944 19.478 0.3685 1.1254 0.3819 + 224TYR HN73219 3.909 13.003 19.559 0.9731 0.4476 0.9004 + 224TYR CA73220 3.855 12.992 19.347 0.0533 0.5820 -0.2354 + 224TYR HA73221 3.828 13.095 19.362 -0.2482 0.1481 2.7262 + 224TYR CB73222 3.941 13.004 19.219 -1.3844 -0.0229 -0.1620 + 224TYR HB173223 3.894 13.060 19.135 -0.1353 -0.3187 -1.0772 + 224TYR HB273224 3.979 12.904 19.190 1.9223 0.5774 1.5686 + 224TYR CG73225 4.069 13.082 19.257 0.7960 -0.1404 0.2565 + 224TYR CD173226 4.184 13.062 19.170 0.0737 -0.0837 0.5123 + 224TYR HD173227 4.180 12.996 19.085 -1.0264 -0.4520 0.8236 + 224TYR CE173228 4.304 13.131 19.185 -0.3048 -0.3963 -0.5309 + 224TYR HE173229 4.385 13.107 19.118 0.7388 -0.8119 0.8381 + 224TYR CZ73230 4.316 13.226 19.285 -0.4737 0.5992 0.0734 + 224TYR OH73231 4.438 13.296 19.293 -0.2285 -0.0648 0.0364 + 224TYR HH73232 4.427 13.358 19.366 0.0666 0.0725 -0.0378 + 224TYR CD273233 4.090 13.169 19.364 -0.0526 0.1565 0.0456 + 224TYR HD273234 4.012 13.191 19.436 -1.1925 -0.1646 -1.0671 + 224TYR CE273235 4.210 13.241 19.374 0.2824 -1.1142 -0.1746 + 224TYR HE273236 4.229 13.306 19.458 -2.4124 0.2021 -0.4984 + 224TYR C73237 3.725 12.915 19.310 0.1354 0.2285 -0.5082 + 224TYR O73238 3.618 12.952 19.355 -0.1225 0.3864 0.1637 + 225ALA N73239 3.735 12.801 19.232 -0.0570 -0.2967 0.4387 + 225ALA HN73240 3.811 12.783 19.170 -1.7848 -2.6575 -1.2155 + 225ALA CA73241 3.616 12.723 19.195 -0.1853 -0.1280 -0.7905 + 225ALA HA73242 3.538 12.728 19.270 0.0871 1.7315 -0.5585 + 225ALA CB73243 3.544 12.771 19.068 -0.2110 0.1618 -0.5434 + 225ALA HB173244 3.506 12.875 19.082 -0.3998 0.4069 -2.5985 + 225ALA HB273245 3.449 12.720 19.041 0.2101 0.6411 -3.2564 + 225ALA HB373246 3.603 12.758 18.975 1.3332 -0.4268 0.4730 + 225ALA C73247 3.643 12.576 19.180 -0.0853 -0.1240 -0.0322 + 225ALA O73248 3.558 12.503 19.132 0.0746 -0.7767 -0.4155 + 226GLY N73249 3.759 12.521 19.228 -0.0876 -0.2032 0.7151 + 226GLY HN73250 3.825 12.583 19.270 -0.0086 -0.3791 0.8551 + 226GLY CA73251 3.800 12.378 19.220 -0.4363 -0.4135 0.5338 + 226GLY HA173252 3.715 12.316 19.245 -0.3258 -0.7159 0.1780 + 226GLY HA273253 3.888 12.372 19.282 0.1815 -0.6770 -0.3432 + 226GLY C73254 3.855 12.339 19.088 0.6963 0.2795 -0.5403 + 226GLY O73255 3.869 12.215 19.073 0.0985 -0.1202 0.2346 + 227ALA N73256 3.891 12.432 18.996 -0.8046 -0.3409 0.1952 + 227ALA HN73257 3.875 12.530 19.007 1.7789 -0.0436 2.2802 + 227ALA CA73258 3.945 12.402 18.863 0.0707 0.2897 -0.2122 + 227ALA HA73259 3.988 12.496 18.831 0.2340 -0.1639 -1.3961 + 227ALA CB73260 4.060 12.294 18.850 0.3622 -0.0957 -0.6307 + 227ALA HB173261 4.090 12.278 18.744 1.6512 2.5974 -0.7707 + 227ALA HB273262 4.020 12.191 18.865 0.5803 -0.4494 -2.3269 + 227ALA HB373263 4.149 12.323 18.911 -0.3250 4.1596 -1.3497 + 227ALA C73264 3.832 12.368 18.766 0.3002 -0.6842 -0.8801 + 227ALA O73265 3.742 12.282 18.787 0.2662 -0.2309 0.1524 + 228GLY N73266 3.828 12.433 18.651 -0.0191 -0.3879 1.0651 + 228GLY HN73267 3.894 12.504 18.630 -2.3643 2.5553 2.7274 + 228GLY CA73268 3.736 12.405 18.545 -0.0874 -0.0823 -0.1505 + 228GLY HA173269 3.690 12.497 18.513 -2.4038 -0.3466 2.0627 + 228GLY HA273270 3.654 12.339 18.572 -1.6615 1.6671 -0.4972 + 228GLY C73271 3.811 12.339 18.427 -0.4036 0.1979 -0.2299 + 228GLY O73272 3.868 12.228 18.447 -0.2746 -0.0943 -0.4794 + 229LEU N73273 3.811 12.397 18.302 -0.0724 0.0775 0.8134 + 229LEU HN73274 3.752 12.477 18.296 -0.4401 -0.2337 0.0667 + 229LEU CA73275 3.885 12.348 18.189 0.3612 -0.9335 -0.8805 + 229LEU HA73276 3.886 12.436 18.126 -0.7165 0.8918 1.4687 + 229LEU CB73277 4.030 12.317 18.232 0.4443 -0.3204 1.4755 + 229LEU HB173278 4.040 12.216 18.277 0.1683 -0.7950 0.4973 + 229LEU HB273279 4.070 12.388 18.308 1.7525 -1.0608 1.5141 + 229LEU CG73280 4.126 12.312 18.114 0.5709 0.1465 -0.1933 + 229LEU HG73281 4.111 12.219 18.056 -1.4078 0.5927 -0.4686 + 229LEU CD173282 4.121 12.426 18.013 -0.3781 0.4252 0.5404 + 229LEU HD1173283 4.034 12.424 17.944 0.2547 0.7655 -0.2824 + 229LEU HD1273284 4.211 12.419 17.948 0.5593 1.2829 1.7057 + 229LEU HD1373285 4.126 12.517 18.076 0.1980 0.8375 -0.0893 + 229LEU CD273286 4.274 12.305 18.173 0.7452 0.2248 0.9659 + 229LEU HD2173287 4.294 12.393 18.239 1.2694 -1.3141 2.9381 + 229LEU HD2273288 4.349 12.293 18.092 -0.0119 -0.0374 0.2823 + 229LEU HD2373289 4.287 12.226 18.249 -0.2466 1.2777 2.2880 + 229LEU C73290 3.818 12.239 18.104 -0.0157 -0.1157 -0.6860 + 229LEU O73291 3.877 12.159 18.031 0.3193 0.0566 0.3535 + 230ASN N73292 3.685 12.224 18.115 -0.2878 -0.2501 0.1666 + 230ASN HN73293 3.638 12.303 18.153 0.6480 0.4813 -0.1701 + 230ASN CA73294 3.610 12.124 18.048 0.1134 -0.0171 -0.2213 + 230ASN HA73295 3.606 12.153 17.945 -0.1346 0.0173 -0.2011 + 230ASN CB73296 3.666 11.978 18.039 0.0453 0.1847 0.0884 + 230ASN HB173297 3.702 11.955 18.142 1.6316 0.3087 -0.4121 + 230ASN HB273298 3.757 11.982 17.976 -0.5441 -0.5433 -0.8412 + 230ASN CG73299 3.584 11.858 17.978 0.1056 0.7973 0.3900 + 230ASN OD173300 3.464 11.871 17.960 0.2872 0.2339 0.3432 + 230ASN ND273301 3.652 11.740 17.956 0.2076 -0.2021 0.2729 + 230ASN HD2173302 3.604 11.669 17.904 -0.8389 0.0554 0.8514 + 230ASN HD2273303 3.744 11.737 17.994 0.6180 3.5470 -0.0389 + 230ASN C73304 3.463 12.128 18.096 -0.0622 0.5900 -0.4721 + 230ASN O73305 3.441 12.103 18.219 -0.4242 0.0412 0.1461 + 231PRO N73306 3.352 12.173 18.023 0.1562 0.1550 -0.0538 + 231PRO CD73307 3.357 12.207 17.880 0.1539 0.2973 -0.9004 + 231PRO HD173308 3.411 12.135 17.815 -2.0377 -1.6859 -0.6318 + 231PRO HD273309 3.412 12.304 17.871 2.4099 -0.7162 0.9375 + 231PRO CA73310 3.226 12.198 18.080 0.3120 -0.3426 -0.9097 + 231PRO HA73311 3.228 12.265 18.164 -0.5090 -0.3854 -0.8554 + 231PRO CB73312 3.149 12.273 17.976 0.0619 0.6636 0.5051 + 231PRO HB173313 3.162 12.383 17.980 0.1038 0.7447 -1.0187 + 231PRO HB273314 3.039 12.256 17.968 0.0027 1.5940 -1.4343 + 231PRO CG73315 3.209 12.218 17.843 -0.0862 -0.7745 0.2090 + 231PRO HG173316 3.176 12.117 17.811 -0.9523 0.2500 -2.4319 + 231PRO HG273317 3.185 12.293 17.765 -2.5625 -0.2657 1.3530 + 231PRO C73318 3.155 12.066 18.116 0.1522 0.2253 0.1402 + 231PRO O73319 3.086 12.061 18.219 -0.1405 -0.5591 -0.0368 + 232ALA N73320 3.175 11.955 18.039 0.0638 0.3366 -0.6766 + 232ALA HN73321 3.236 11.965 17.961 3.1136 1.6571 1.6798 + 232ALA CA73322 3.127 11.821 18.059 -0.4892 0.1644 0.3200 + 232ALA HA73323 3.022 11.838 18.077 -0.4234 2.5296 -1.1155 + 232ALA CB73324 3.148 11.722 17.940 0.3666 -0.2920 0.8009 + 232ALA HB173325 3.086 11.753 17.853 -0.6011 -0.2576 1.4906 + 232ALA HB273326 3.123 11.616 17.962 -0.8510 -0.1949 -0.0026 + 232ALA HB373327 3.252 11.732 17.903 0.1965 1.5228 0.7180 + 232ALA C73328 3.169 11.755 18.189 0.3610 -0.7334 0.1412 + 232ALA O73329 3.085 11.710 18.267 -0.7539 0.1281 -0.4421 + 233ARG N73330 3.301 11.767 18.224 0.0250 -0.7533 -0.0198 + 233ARG HN73331 3.365 11.814 18.164 1.0588 0.1808 1.7210 + 233ARG CA73332 3.364 11.738 18.351 0.1865 0.8207 0.0714 + 233ARG HA73333 3.354 11.633 18.372 1.1230 0.6749 -0.1654 + 233ARG CB73334 3.512 11.770 18.341 0.6235 -0.0057 0.2145 + 233ARG HB173335 3.518 11.857 18.272 -1.4892 -0.5363 -0.7414 + 233ARG HB273336 3.550 11.682 18.285 0.7209 0.5111 -0.5458 + 233ARG CG73337 3.591 11.798 18.470 0.2565 0.8629 0.0680 + 233ARG HG173338 3.546 11.883 18.526 0.2898 1.0309 -0.1619 + 233ARG HG273339 3.685 11.839 18.427 0.2697 -1.4046 -2.2731 + 233ARG CD73340 3.617 11.691 18.576 -0.6600 -0.1854 0.3107 + 233ARG HD173341 3.629 11.598 18.516 -1.8299 -0.2052 0.0787 + 233ARG HD273342 3.541 11.672 18.654 0.1542 0.3854 1.2637 + 233ARG NE73343 3.741 11.734 18.653 -0.0855 0.0169 -0.2869 + 233ARG HE73344 3.773 11.826 18.633 -0.6503 0.9187 2.4721 + 233ARG CZ73345 3.786 11.683 18.767 -0.3112 -0.5532 -0.3430 + 233ARG NH173346 3.738 11.574 18.817 -0.2230 0.2513 0.2942 + 233ARG HH1173347 3.732 11.583 18.917 -0.6653 2.4492 0.1306 + 233ARG HH1273348 3.673 11.514 18.772 0.2634 0.0319 -0.1236 + 233ARG NH273349 3.873 11.753 18.835 -0.7422 -0.6875 -0.0085 + 233ARG HH2173350 3.890 11.852 18.830 -1.6116 -0.5685 -1.6587 + 233ARG HH2273351 3.928 11.710 18.906 0.4160 0.5518 -0.1145 + 233ARG C73352 3.312 11.808 18.473 -0.0627 -0.0785 -0.5702 + 233ARG O73353 3.284 11.746 18.575 0.1723 0.1974 0.0962 + 234CYS N73354 3.292 11.941 18.456 -0.1735 -0.3618 -0.1628 + 234CYS HN73355 3.312 11.995 18.375 -2.0841 0.5832 -0.0744 + 234CYS CA73356 3.230 12.014 18.564 0.2920 -0.4215 -0.2388 + 234CYS HA73357 3.284 11.989 18.653 -0.0131 1.3928 0.5019 + 234CYS CB73358 3.235 12.158 18.530 -0.5248 -0.3512 -1.0790 + 234CYS HB173359 3.173 12.225 18.593 -0.6515 0.5198 -2.0993 + 234CYS HB273360 3.195 12.180 18.429 -0.0634 0.7474 -1.0414 + 234CYS SG73361 3.411 12.219 18.533 0.1043 0.2382 0.3409 + 234CYS HG173362 3.424 12.178 18.658 1.1783 0.2429 0.2400 + 234CYS C73363 3.082 11.974 18.587 -0.4257 -0.3986 -0.6497 + 234CYS O73364 3.039 11.963 18.703 -0.4543 0.7507 -0.0060 + 235LEU N73365 3.010 11.942 18.476 -0.0587 0.3663 -0.6113 + 235LEU HN73366 3.041 11.961 18.383 -0.2446 0.3798 -0.6743 + 235LEU CA73367 2.866 11.903 18.491 0.7020 1.0648 -0.3064 + 235LEU HA73368 2.814 11.956 18.569 -1.8065 -0.0574 -1.1354 + 235LEU CB73369 2.784 11.906 18.356 0.2440 -0.0540 -0.0336 + 235LEU HB173370 2.843 11.860 18.274 -1.9352 1.3321 -2.5131 + 235LEU HB273371 2.781 12.011 18.320 1.5168 -0.4628 -1.4450 + 235LEU CG73372 2.639 11.855 18.367 0.7209 0.8893 0.0121 + 235LEU HG73373 2.594 11.875 18.467 -0.0254 -1.6103 0.2409 + 235LEU CD173374 2.551 11.937 18.270 0.6137 -0.0258 0.1809 + 235LEU HD1173375 2.443 11.915 18.280 0.5448 -0.1652 -0.7339 + 235LEU HD1273376 2.574 11.917 18.163 0.6574 0.4622 0.0931 + 235LEU HD1373377 2.558 12.048 18.278 -0.7223 0.4048 -2.9168 + 235LEU CD273378 2.625 11.708 18.329 0.1625 0.2872 -0.0439 + 235LEU HD2173379 2.535 11.680 18.270 0.7233 -1.3023 -0.1906 + 235LEU HD2273380 2.629 11.647 18.421 -0.3878 -0.2544 -0.3693 + 235LEU HD2373381 2.707 11.675 18.262 -1.0410 -1.7791 -0.6019 + 235LEU C73382 2.849 11.769 18.558 0.2055 0.5344 0.2730 + 235LEU O73383 2.777 11.754 18.656 0.3925 -0.1130 0.3116 + 236GLY N73384 2.931 11.666 18.516 0.4371 0.4504 -0.4397 + 236GLY HN73385 2.997 11.680 18.442 -0.7147 0.5600 -1.4859 + 236GLY CA73386 2.905 11.524 18.563 -0.7763 0.5762 -0.0737 + 236GLY HA173387 2.984 11.459 18.528 0.7703 2.1655 0.3018 + 236GLY HA273388 2.814 11.488 18.518 0.0101 -2.5659 0.6123 + 236GLY C73389 2.885 11.494 18.714 0.2094 0.0883 0.3207 + 236GLY O73390 2.782 11.434 18.747 -0.5236 0.6605 -0.4022 + 237PRO N73391 2.968 11.524 18.808 -0.6730 0.6858 0.5417 + 237PRO CD73392 3.107 11.579 18.789 0.7880 -0.4229 0.7952 + 237PRO HD173393 3.109 11.680 18.743 0.7690 -0.5564 0.4965 + 237PRO HD273394 3.164 11.506 18.728 0.8309 -1.2141 1.7506 + 237PRO CA73395 2.940 11.488 18.943 -0.2955 -0.6577 -0.4400 + 237PRO HA73396 2.898 11.389 18.931 -0.4094 -0.4892 -1.6144 + 237PRO CB73397 3.080 11.490 19.013 0.1273 0.5381 0.3555 + 237PRO HB173398 3.129 11.392 18.994 0.5101 0.6026 1.0075 + 237PRO HB273399 3.069 11.511 19.121 2.1925 4.2606 -0.0033 + 237PRO CG73400 3.160 11.598 18.935 -0.5426 0.3695 -0.0630 + 237PRO HG173401 3.139 11.698 18.979 -2.4923 -1.2816 3.1751 + 237PRO HG273402 3.270 11.583 18.934 -0.6111 -1.4489 3.4604 + 237PRO C73403 2.846 11.580 19.011 -0.1095 0.3693 -0.0382 + 237PRO O73404 2.786 11.540 19.108 0.1705 0.1523 -0.6032 + 238ALA N73405 2.831 11.702 18.965 0.0076 0.8166 -0.6215 + 238ALA HN73406 2.883 11.735 18.886 -0.0953 2.1567 -0.1448 + 238ALA CA73407 2.757 11.802 19.032 0.2310 0.1042 0.0164 + 238ALA HA73408 2.794 11.808 19.134 0.9949 0.3459 -0.2632 + 238ALA CB73409 2.775 11.928 18.954 -0.2138 -0.0046 -0.6681 + 238ALA HB173410 2.882 11.952 18.938 -0.4108 0.1687 -1.7897 + 238ALA HB273411 2.726 12.016 19.001 1.5365 -0.1959 1.7065 + 238ALA HB373412 2.723 11.916 18.857 0.7090 -0.6956 -1.0888 + 238ALA C73413 2.606 11.755 19.035 0.8430 0.0895 -0.0738 + 238ALA O73414 2.532 11.763 19.136 0.0473 -0.1244 -0.4830 + 239ILE N73415 2.558 11.705 18.917 0.0216 -0.9946 -0.4103 + 239ILE HN73416 2.622 11.712 18.841 1.9285 -0.8723 1.1183 + 239ILE CA73417 2.422 11.652 18.902 -0.9163 0.3636 0.7727 + 239ILE HA73418 2.350 11.720 18.945 -1.8047 0.2747 -0.5052 + 239ILE CB73419 2.399 11.632 18.751 0.3382 -0.3180 0.4887 + 239ILE HB73420 2.478 11.571 18.702 -0.1903 -0.3506 -0.3555 + 239ILE CG273421 2.266 11.560 18.721 -0.3138 -0.2962 0.1538 + 239ILE HG2173422 2.194 11.623 18.777 -0.0315 0.4561 -0.3029 + 239ILE HG2273423 2.266 11.452 18.747 0.0797 -1.1055 -2.7691 + 239ILE HG2373424 2.244 11.571 18.613 -0.0648 -0.6564 0.0657 + 239ILE CG173425 2.409 11.767 18.669 0.5241 -0.0495 -0.4288 + 239ILE HG1173426 2.373 11.734 18.569 0.1373 0.1580 -0.3593 + 239ILE HG1273427 2.516 11.796 18.674 0.7523 -1.0013 3.0942 + 239ILE CD73428 2.311 11.869 18.709 0.8085 0.0036 -0.6588 + 239ILE HD173429 2.326 11.893 18.817 -1.1505 -0.9575 -0.1056 + 239ILE HD273430 2.207 11.829 18.716 -0.1752 2.5224 1.2657 + 239ILE HD373431 2.306 11.960 18.645 -0.1935 -0.2276 -0.9224 + 239ILE C73432 2.398 11.522 18.970 0.4690 -0.0974 0.2512 + 239ILE O73433 2.295 11.497 19.032 -0.3541 -0.2352 0.5027 + 240VAL N73434 2.497 11.437 18.959 -0.1518 -0.1197 -0.2450 + 240VAL HN73435 2.583 11.449 18.911 1.1647 -0.4014 1.9413 + 240VAL CA73436 2.497 11.310 19.031 0.0620 -0.0041 0.1915 + 240VAL HA73437 2.408 11.256 19.003 0.6054 -1.3127 0.8953 + 240VAL CB73438 2.612 11.216 18.991 -0.0750 0.1650 -0.0995 + 240VAL HB73439 2.707 11.273 18.986 -0.6463 1.0257 -1.7284 + 240VAL CG173440 2.632 11.101 19.086 -0.8289 0.1620 -0.1232 + 240VAL HG1173441 2.541 11.041 19.108 0.5997 -1.3933 2.1960 + 240VAL HG1273442 2.685 11.128 19.180 -0.6348 -0.5650 -0.0105 + 240VAL HG1373443 2.697 11.024 19.038 1.8539 1.9474 0.4237 + 240VAL CG273444 2.592 11.153 18.859 -0.2149 0.1479 0.1329 + 240VAL HG2173445 2.672 11.081 18.831 -0.2045 -0.1841 0.9886 + 240VAL HG2273446 2.592 11.236 18.785 -2.2237 0.4499 0.4332 + 240VAL HG2373447 2.497 11.096 18.856 -0.5773 0.7436 0.1424 + 240VAL C73448 2.500 11.316 19.184 -0.4431 -0.8844 0.5149 + 240VAL O73449 2.425 11.251 19.262 -0.2128 -0.2296 -0.0758 + 241ARG N73450 2.586 11.403 19.237 0.7465 1.5388 -0.0312 + 241ARG HN73451 2.655 11.435 19.172 -0.5718 -1.3370 -3.1943 + 241ARG CA73452 2.596 11.447 19.370 0.2199 -0.1616 -1.0435 + 241ARG HA73453 2.613 11.355 19.425 3.9818 1.3261 0.6260 + 241ARG CB73454 2.724 11.536 19.406 0.3168 -0.7435 -0.2078 + 241ARG HB173455 2.709 11.583 19.505 0.1539 -0.6924 -0.2567 + 241ARG HB273456 2.727 11.610 19.323 -0.3817 0.5476 0.8970 + 241ARG CG73457 2.852 11.458 19.430 0.0091 -0.5996 0.3712 + 241ARG HG173458 2.933 11.533 19.439 1.2052 -1.6850 -0.9670 + 241ARG HG273459 2.869 11.392 19.342 0.5299 0.4141 -0.3030 + 241ARG CD73460 2.854 11.373 19.555 0.2124 -0.0549 0.4652 + 241ARG HD173461 2.764 11.307 19.559 1.3116 -1.5750 1.8416 + 241ARG HD273462 2.851 11.436 19.646 0.3945 -2.4366 2.2275 + 241ARG NE73463 2.984 11.300 19.565 0.3509 0.5582 -0.4628 + 241ARG HE73464 3.047 11.292 19.488 1.8200 -0.9789 0.8179 + 241ARG CZ73465 3.023 11.217 19.658 0.1256 -0.4061 -0.8422 + 241ARG NH173466 3.118 11.124 19.638 -0.0365 -0.3334 -0.2114 + 241ARG HH1173467 3.181 11.142 19.563 0.1602 -1.0490 -0.2170 + 241ARG HH1273468 3.131 11.051 19.705 -0.4054 -1.6842 -1.5548 + 241ARG NH273469 2.955 11.202 19.769 0.0475 -0.4475 -0.5837 + 241ARG HH2173470 2.892 11.275 19.793 0.4702 -0.0110 -0.7728 + 241ARG HH2273471 2.992 11.148 19.844 -2.4086 0.4515 1.3982 + 241ARG C73472 2.473 11.509 19.429 0.3777 -0.5112 0.3242 + 241ARG O73473 2.438 11.482 19.541 -0.0087 0.3800 -0.4249 + 242GLY N73474 2.408 11.589 19.346 -0.4489 0.3307 -0.2774 + 242GLY HN73475 2.454 11.598 19.258 -0.2448 2.1797 -0.0206 + 242GLY CA73476 2.292 11.676 19.368 -0.1407 -0.1969 -0.7102 + 242GLY HA173477 2.219 11.607 19.408 -0.0833 0.5292 0.7170 + 242GLY HA273478 2.259 11.728 19.279 1.2754 0.9573 -0.5921 + 242GLY C73479 2.311 11.778 19.468 0.0616 -0.6503 0.1400 + 242GLY O73480 2.425 11.820 19.492 -0.0359 -0.0746 -0.1170 + 243GLY N73481 2.196 11.819 19.531 0.1502 -0.1713 0.0617 + 243GLY HN73482 2.107 11.794 19.494 -0.9351 2.3947 0.7070 + 243GLY CA73483 2.198 11.931 19.629 0.8703 0.0338 0.1899 + 243GLY HA173484 2.272 11.908 19.704 0.4756 -0.5833 0.4092 + 243GLY HA273485 2.106 11.934 19.687 0.6730 -0.9607 -0.0386 + 243GLY C73486 2.230 12.062 19.560 -0.3125 0.2997 -0.3085 + 243GLY O73487 2.198 12.080 19.439 0.9403 -0.9025 0.0373 + 244HSD N73488 2.298 12.159 19.628 -0.3940 0.0485 0.4927 + 244HSD HN73489 2.334 12.135 19.717 0.4487 2.6285 0.9353 + 244HSD CA73490 2.319 12.286 19.564 0.5282 -0.0804 -0.6698 + 244HSD HA73491 2.248 12.302 19.485 0.2984 -1.9569 -0.8833 + 244HSD CB73492 2.299 12.390 19.670 -0.0516 -0.4151 -0.3496 + 244HSD HB173493 2.327 12.494 19.645 2.7749 -1.1729 -0.7503 + 244HSD HB273494 2.373 12.373 19.751 -0.6278 -0.7131 0.1178 + 244HSD ND173495 2.058 12.461 19.677 0.1780 0.0756 -0.6015 + 244HSD HD173496 2.057 12.528 19.602 -0.4720 0.7301 -0.0290 + 244HSD CG73497 2.158 12.375 19.721 -0.6167 -0.3786 0.3228 + 244HSD CE173498 1.959 12.448 19.768 0.7001 -1.0589 0.3183 + 244HSD HE173499 1.864 12.500 19.750 1.7715 0.7955 -0.2160 + 244HSD NE273500 1.989 12.365 19.863 0.5438 0.2303 -0.2855 + 244HSD CD273501 2.115 12.315 19.835 0.3746 -0.1036 0.3051 + 244HSD HD273502 2.166 12.246 19.902 0.1705 0.0310 0.5991 + 244HSD C73503 2.463 12.300 19.503 0.4708 0.3847 -0.3413 + 244HSD O73504 2.527 12.406 19.492 -0.5231 -0.3570 -1.0270 + 245LEU N73505 2.507 12.193 19.442 -0.0937 0.0304 0.3496 + 245LEU HN73506 2.446 12.115 19.443 -0.3643 0.0777 -2.6849 + 245LEU CA73507 2.642 12.172 19.381 0.1533 0.4831 0.2888 + 245LEU HA73508 2.704 12.253 19.416 0.7569 1.3105 -2.4288 + 245LEU CB73509 2.705 12.031 19.415 -0.4316 0.6593 0.3553 + 245LEU HB173510 2.797 12.010 19.355 -0.3882 -0.6503 0.8405 + 245LEU HB273511 2.629 11.952 19.399 -1.9762 1.7505 1.9984 + 245LEU CG73512 2.740 12.004 19.565 0.6262 0.7469 0.9914 + 245LEU HG73513 2.647 11.981 19.620 1.0309 1.4073 1.9782 + 245LEU CD173514 2.821 11.876 19.578 0.0840 0.0340 -0.1312 + 245LEU HD1173515 2.849 11.858 19.683 1.7960 -0.9706 -0.7193 + 245LEU HD1273516 2.904 11.866 19.505 -0.4220 2.5554 -1.1583 + 245LEU HD1373517 2.752 11.795 19.545 1.1135 -0.0907 -2.1500 + 245LEU CD273518 2.819 12.121 19.629 -0.4509 0.1464 0.3279 + 245LEU HD2173519 2.759 12.214 19.620 -2.9333 -1.4877 -1.9255 + 245LEU HD2273520 2.922 12.131 19.590 -0.6250 -0.6875 -0.3912 + 245LEU HD2373521 2.838 12.100 19.736 0.5641 -0.4432 0.0487 + 245LEU C73522 2.646 12.192 19.229 0.1919 -0.1845 0.1510 + 245LEU O73523 2.751 12.196 19.166 -0.8601 -0.5382 -0.6510 + 246TRP N73524 2.541 12.222 19.160 0.6845 0.2469 -0.8100 + 246TRP HN73525 2.450 12.192 19.187 -0.2212 3.0687 -0.3844 + 246TRP CA73526 2.559 12.263 19.017 0.0510 0.4912 1.0026 + 246TRP HA73527 2.650 12.225 18.973 -0.7673 1.1987 -1.4553 + 246TRP CB73528 2.446 12.191 18.927 0.0018 0.5094 0.1137 + 246TRP HB173529 2.345 12.235 18.944 0.0262 1.0215 -0.9652 + 246TRP HB273530 2.437 12.085 18.960 -0.2879 0.6566 0.5152 + 246TRP CG73531 2.459 12.193 18.781 0.0265 -0.2902 0.2079 + 246TRP CD173532 2.576 12.173 18.714 -0.0003 0.2883 0.2141 + 246TRP HD173533 2.657 12.120 18.761 -0.2173 0.9828 1.4045 + 246TRP NE173534 2.557 12.176 18.584 0.3761 -0.0238 0.2722 + 246TRP HE173535 2.630 12.182 18.520 0.6808 -1.0558 0.5142 + 246TRP CE273536 2.427 12.206 18.561 0.8531 0.2634 0.7365 + 246TRP CD273537 2.357 12.219 18.685 -0.2191 0.0698 0.3867 + 246TRP CE373538 2.219 12.246 18.690 -0.2271 -0.5583 -0.2021 + 246TRP HE373539 2.175 12.249 18.788 -1.3946 -1.4075 -0.6633 + 246TRP CZ373540 2.155 12.272 18.564 0.9040 -0.7137 0.4824 + 246TRP HZ373541 2.051 12.299 18.561 1.1149 0.1165 0.2908 + 246TRP CZ273542 2.360 12.234 18.443 1.3013 -0.2060 -0.1868 + 246TRP HZ273543 2.405 12.214 18.347 0.0096 -0.1669 -0.8262 + 246TRP CH273544 2.218 12.261 18.444 0.1055 -0.2919 0.2265 + 246TRP HH273545 2.171 12.283 18.350 -0.1245 -1.1053 0.1371 + 246TRP C73546 2.557 12.413 19.006 0.1336 -0.0400 -0.1213 + 246TRP O73547 2.545 12.476 18.899 -0.7823 0.0131 -0.1895 + 247ASN N73548 2.567 12.481 19.127 0.1147 0.5043 0.1371 + 247ASN HN73549 2.579 12.424 19.208 1.7014 -0.9147 -1.0090 + 247ASN CA73550 2.563 12.630 19.134 -0.3916 0.4898 0.2284 + 247ASN HA73551 2.502 12.664 19.052 -1.5542 -1.7504 0.0714 + 247ASN CB73552 2.499 12.676 19.267 0.2842 0.0461 -0.7076 + 247ASN HB173553 2.471 12.784 19.274 -2.7824 -0.7190 0.5648 + 247ASN HB273554 2.558 12.640 19.353 -0.8852 -0.4518 -0.0998 + 247ASN CG73555 2.353 12.618 19.281 -0.2904 -1.2687 -0.0720 + 247ASN OD173556 2.297 12.569 19.183 -0.5442 -0.3051 0.6105 + 247ASN ND273557 2.302 12.633 19.411 -0.3850 0.0624 -0.8408 + 247ASN HD2173558 2.216 12.588 19.436 -0.4992 0.1976 -0.9865 + 247ASN HD2273559 2.364 12.675 19.477 1.2776 0.4014 -2.5219 + 247ASN C73560 2.698 12.685 19.104 -0.0053 -0.1411 0.2558 + 247ASN O73561 2.801 12.640 19.159 -0.6973 0.0617 0.6923 + 248GLY N73562 2.705 12.786 19.017 -0.3719 -0.3569 0.0107 + 248GLY HN73563 2.622 12.833 18.987 -2.6782 -3.5969 0.7730 + 248GLY CA73564 2.830 12.848 18.965 -0.4864 0.3083 0.2952 + 248GLY HA173565 2.909 12.863 19.038 0.1398 2.1629 -0.6951 + 248GLY HA273566 2.791 12.944 18.935 -0.5266 0.6625 1.4054 + 248GLY C73567 2.885 12.766 18.844 -0.1357 0.5057 1.0039 + 248GLY O73568 3.001 12.779 18.802 0.2253 -0.1463 0.1822 + 249HSD N73569 2.802 12.679 18.784 -0.1851 -0.5494 -0.5748 + 249HSD HN73570 2.709 12.662 18.816 -0.2688 -1.0339 -1.0577 + 249HSD CA73571 2.844 12.595 18.674 0.1251 -0.1572 -0.1711 + 249HSD HA73572 2.942 12.558 18.700 0.6920 1.1797 -0.3230 + 249HSD CB73573 2.744 12.479 18.655 -0.8024 -0.8115 0.1137 + 249HSD HB173574 2.643 12.523 18.644 -0.6409 -0.0755 1.3972 + 249HSD HB273575 2.738 12.413 18.745 -0.8762 -0.5246 0.3188 + 249HSD ND173576 2.859 12.295 18.527 -0.3156 -0.1429 -0.3209 + 249HSD HD173577 2.905 12.271 18.613 2.5318 0.8973 -1.4074 + 249HSD CG73578 2.766 12.396 18.529 0.0709 -0.1408 -0.8176 + 249HSD CE173579 2.839 12.230 18.409 -0.2309 0.2286 0.0851 + 249HSD HE173580 2.901 12.142 18.390 -1.2171 -1.0830 2.5310 + 249HSD NE273581 2.744 12.285 18.336 -0.2417 -0.3019 0.5961 + 249HSD CD273582 2.694 12.389 18.413 -0.6476 0.0843 0.6315 + 249HSD HD273583 2.598 12.431 18.387 -0.3232 0.4462 0.0143 + 249HSD C73584 2.844 12.680 18.542 -0.3745 -0.1517 0.1387 + 249HSD O73585 2.905 12.630 18.440 0.5451 -0.0017 -0.3799 + 250TRP N73586 2.786 12.801 18.544 -0.2782 0.7264 -0.1166 + 250TRP HN73587 2.754 12.829 18.635 -1.4997 0.6748 -0.5084 + 250TRP CA73588 2.777 12.884 18.429 -0.7006 0.3671 0.8772 + 250TRP HA73589 2.734 12.833 18.343 1.5241 -0.6267 0.2890 + 250TRP CB73590 2.681 13.007 18.461 -0.2754 -0.1225 -0.1841 + 250TRP HB173591 2.590 12.955 18.497 -1.1858 2.8268 2.2055 + 250TRP HB273592 2.665 13.071 18.372 -1.7535 0.6752 0.6199 + 250TRP CG73593 2.730 13.105 18.570 -0.2869 0.3670 -1.0752 + 250TRP CD173594 2.705 13.082 18.702 -0.6120 0.0467 -0.3916 + 250TRP HD173595 2.629 13.012 18.737 -1.1241 -0.0377 -1.6206 + 250TRP NE173596 2.774 13.177 18.770 -0.4312 0.3478 0.2942 + 250TRP HE173597 2.767 13.202 18.865 2.9772 1.4298 0.4136 + 250TRP CE273598 2.836 13.262 18.686 -0.8097 0.1160 -0.6005 + 250TRP CD273599 2.814 13.219 18.557 0.4181 -0.3882 1.0174 + 250TRP CE373600 2.856 13.295 18.454 -0.1211 -0.5213 0.2867 + 250TRP HE373601 2.828 13.273 18.352 2.6445 0.7807 -0.8479 + 250TRP CZ373602 2.941 13.407 18.471 0.2119 0.2145 0.3538 + 250TRP HZ373603 2.964 13.449 18.374 -0.6743 -2.1345 -0.9565 + 250TRP CZ273604 2.917 13.373 18.716 -0.2299 -0.0409 0.5306 + 250TRP HZ273605 2.951 13.396 18.816 -1.2221 0.0698 0.8479 + 250TRP CH273606 2.965 13.450 18.602 0.4606 -0.1460 -0.1877 + 250TRP HH273607 3.025 13.538 18.618 -0.8171 0.7378 -0.1118 + 250TRP C73608 2.916 12.936 18.378 0.3355 -0.0255 0.8571 + 250TRP O73609 2.935 12.967 18.259 -0.2273 0.1983 -0.3088 + 251VAL N73610 3.013 12.950 18.466 0.1732 -0.3265 -0.3298 + 251VAL HN73611 2.990 12.924 18.560 -1.7851 -0.3447 -0.7793 + 251VAL CA73612 3.154 13.004 18.450 0.3217 -0.6830 0.1204 + 251VAL HA73613 3.160 13.107 18.418 2.0589 -0.8208 -0.0595 + 251VAL CB73614 3.214 12.991 18.584 0.5162 -1.0171 -0.6477 + 251VAL HB73615 3.205 12.893 18.636 -1.6041 -0.3884 0.2385 + 251VAL CG173616 3.364 13.007 18.578 1.0283 -0.1051 0.5072 + 251VAL HG1173617 3.409 13.017 18.679 0.5706 0.5785 0.6478 + 251VAL HG1273618 3.393 13.086 18.505 2.0203 -2.9062 -2.3350 + 251VAL HG1373619 3.417 12.924 18.526 0.8770 1.2775 -2.0112 + 251VAL CG273620 3.155 13.100 18.674 -0.3662 -0.7410 -0.4739 + 251VAL HG2173621 3.177 13.208 18.659 -1.7548 -0.5924 -1.6508 + 251VAL HG2273622 3.178 13.069 18.778 -1.3499 -1.9613 -0.6020 + 251VAL HG2373623 3.044 13.093 18.670 -0.5021 -1.1096 2.0461 + 251VAL C73624 3.226 12.914 18.346 -0.5067 -0.0877 -0.5951 + 251VAL O73625 3.302 12.956 18.258 -0.0479 -0.3119 -0.0369 + 252PHE N73626 3.206 12.781 18.341 0.2408 0.7698 0.5403 + 252PHE HN73627 3.152 12.746 18.417 0.9275 1.2105 1.2430 + 252PHE CA73628 3.284 12.684 18.269 0.3006 0.1584 0.3957 + 252PHE HA73629 3.388 12.714 18.267 0.3894 -0.1614 0.2983 + 252PHE CB73630 3.259 12.561 18.348 -0.6793 0.0116 0.6786 + 252PHE HB173631 3.317 12.477 18.303 -1.3792 -0.9858 1.5958 + 252PHE HB273632 3.156 12.523 18.331 -0.8182 1.7526 -3.3168 + 252PHE CG73633 3.305 12.572 18.491 0.6997 0.5291 -0.7164 + 252PHE CD173634 3.436 12.614 18.520 -0.4437 -0.0015 -0.4222 + 252PHE HD173635 3.504 12.632 18.437 3.3274 1.3167 2.6636 + 252PHE CE173636 3.482 12.619 18.651 0.0490 -0.0826 -0.6479 + 252PHE HE173637 3.585 12.632 18.680 -0.5226 0.2034 1.3999 + 252PHE CZ73638 3.395 12.593 18.759 0.2649 0.4997 -0.3228 + 252PHE HZ73639 3.410 12.616 18.863 -1.1999 -0.2618 0.0941 + 252PHE CD273640 3.222 12.538 18.601 -0.1146 0.0193 -0.1292 + 252PHE HD273641 3.121 12.502 18.589 0.5499 -2.1628 0.3422 + 252PHE CE273642 3.265 12.547 18.734 0.1435 -0.6612 -0.2320 + 252PHE HE273643 3.190 12.533 18.811 -1.4895 1.2692 -1.3787 + 252PHE C73644 3.231 12.667 18.124 -0.1844 -0.5180 -0.3366 + 252PHE O73645 3.301 12.609 18.040 0.1692 0.1936 0.2448 + 253TRP N73646 3.118 12.735 18.094 0.1295 -0.8481 -0.7458 + 253TRP HN73647 3.065 12.783 18.163 2.0305 1.5523 -0.8020 + 253TRP CA73648 3.064 12.753 17.956 0.3562 -0.2818 -0.2221 + 253TRP HA73649 3.113 12.687 17.886 3.2822 2.0632 -0.5876 + 253TRP CB73650 2.911 12.749 17.945 -0.1648 0.3584 -0.2432 + 253TRP HB173651 2.881 12.768 17.840 -1.4127 -1.3065 -0.2335 + 253TRP HB273652 2.868 12.824 18.014 -1.8826 -2.0531 1.4787 + 253TRP CG73653 2.851 12.620 17.985 -0.0949 0.3559 -0.2707 + 253TRP CD173654 2.850 12.577 18.111 0.0264 -0.3355 0.6835 + 253TRP HD173655 2.856 12.634 18.202 -2.6928 -0.8808 1.2835 + 253TRP NE173656 2.832 12.443 18.107 -0.1745 -0.1842 0.0956 + 253TRP HE173657 2.810 12.385 18.182 1.4463 0.4021 1.0786 + 253TRP CE273658 2.803 12.399 17.987 -0.0771 0.6280 0.1566 + 253TRP CD273659 2.821 12.509 17.900 -0.5603 0.4321 0.4272 + 253TRP CE373660 2.811 12.497 17.763 0.3179 0.2251 0.1977 + 253TRP HE373661 2.820 12.587 17.703 0.9636 1.7196 2.4094 + 253TRP CZ373662 2.781 12.371 17.711 -0.1328 0.1046 -0.3206 + 253TRP HZ373663 2.766 12.358 17.605 -1.7219 0.7827 -0.2081 + 253TRP CZ273664 2.771 12.271 17.938 0.0112 -0.5109 -0.2126 + 253TRP HZ273665 2.757 12.181 17.997 0.7345 0.1177 0.9620 + 253TRP CH273666 2.762 12.260 17.798 0.0262 0.2846 -0.4281 + 253TRP HH273667 2.732 12.164 17.759 -1.0902 0.6996 -0.5972 + 253TRP C73668 3.103 12.896 17.918 0.1712 0.0961 -0.5912 + 253TRP O73669 3.170 12.907 17.815 0.2439 -0.4436 0.0537 + 254VAL N73670 3.060 13.000 17.993 0.3845 0.0503 0.0322 + 254VAL HN73671 2.997 12.977 18.067 -0.0269 -3.7746 -1.2808 + 254VAL CA73672 3.087 13.140 17.964 0.9857 0.0925 -0.7129 + 254VAL HA73673 3.044 13.157 17.866 -0.5714 -0.9278 -0.2408 + 254VAL CB73674 3.025 13.238 18.069 -0.2140 -0.5681 0.4331 + 254VAL HB73675 3.046 13.195 18.170 -1.6958 -0.1266 0.9566 + 254VAL CG173676 3.072 13.379 18.064 -0.2503 0.4559 0.5183 + 254VAL HG1173677 3.075 13.414 17.958 1.0362 0.9825 0.7032 + 254VAL HG1273678 3.175 13.385 18.105 -0.2957 0.8861 0.5763 + 254VAL HG1373679 3.007 13.444 18.126 -1.0144 -1.7432 2.1118 + 254VAL CG273680 2.874 13.230 18.048 0.2539 -0.1630 0.6555 + 254VAL HG2173681 2.852 13.265 17.945 -0.2105 0.3849 0.9356 + 254VAL HG2273682 2.815 13.299 18.112 0.4239 1.4943 -0.8953 + 254VAL HG2373683 2.824 13.131 18.053 -2.2586 0.9058 -1.3010 + 254VAL C73684 3.235 13.172 17.949 0.6195 0.3053 0.3932 + 254VAL O73685 3.272 13.229 17.843 0.0489 -0.2617 0.3891 + 255GLY N73686 3.320 13.130 18.048 0.6500 -0.1654 0.1648 + 255GLY HN73687 3.275 13.083 18.123 -0.0753 -0.0078 -0.1620 + 255GLY CA73688 3.454 13.164 18.041 0.4112 -0.5123 -0.4408 + 255GLY HA173689 3.504 13.122 18.127 -3.0191 -1.7592 1.1360 + 255GLY HA273690 3.468 13.271 18.045 -0.4423 -0.4188 0.3270 + 255GLY C73691 3.542 13.127 17.920 0.4561 0.3107 0.3295 + 255GLY O73692 3.593 13.210 17.849 -0.4098 -0.0926 -0.2434 + 256PRO N73693 3.547 12.998 17.879 0.0623 -0.0784 -0.5627 + 256PRO CD73694 3.501 12.883 17.958 0.0337 -0.0641 -0.3851 + 256PRO HD173695 3.390 12.879 17.947 -0.1205 -0.7007 1.1067 + 256PRO HD273696 3.526 12.881 18.066 0.8898 1.3912 -0.5313 + 256PRO CA73697 3.577 12.958 17.744 0.2089 -0.5332 -0.2679 + 256PRO HA73698 3.682 12.979 17.732 0.7155 -1.7361 1.5748 + 256PRO CB73699 3.551 12.812 17.734 0.3037 0.3233 0.1387 + 256PRO HB173700 3.625 12.765 17.667 -1.5937 -0.4340 -1.5268 + 256PRO HB273701 3.447 12.792 17.699 0.5743 1.1657 -1.2086 + 256PRO CG73702 3.564 12.766 17.883 -0.0416 0.2670 -0.3871 + 256PRO HG173703 3.507 12.672 17.896 1.7436 -0.6178 1.6573 + 256PRO HG273704 3.669 12.750 17.916 -0.7132 -0.2937 1.5931 + 256PRO C73705 3.502 13.030 17.632 0.4056 -0.0253 0.2717 + 256PRO O73706 3.568 13.051 17.534 0.0961 -0.0274 0.2162 + 257ALA N73707 3.374 13.059 17.633 -0.0297 -0.1275 0.4202 + 257ALA HN73708 3.317 13.054 17.715 0.3678 2.9209 1.0213 + 257ALA CA73709 3.306 13.122 17.523 0.2260 -0.0098 -0.1417 + 257ALA HA73710 3.303 13.059 17.435 -1.2894 -1.3874 0.8194 + 257ALA CB73711 3.161 13.137 17.568 -0.1539 0.0335 0.3389 + 257ALA HB173712 3.099 13.174 17.483 -2.2939 -0.7157 1.5045 + 257ALA HB273713 3.145 13.204 17.655 1.5368 0.1363 0.6091 + 257ALA HB373714 3.127 13.036 17.598 1.7574 -0.2180 1.8163 + 257ALA C73715 3.361 13.263 17.489 -0.0696 0.1228 -0.6640 + 257ALA O73716 3.385 13.297 17.375 -0.1857 0.0083 -0.1450 + 258ILE N73717 3.385 13.345 17.600 0.4794 -0.4005 -0.0252 + 258ILE HN73718 3.354 13.306 17.686 -0.2264 0.6618 0.2320 + 258ILE CA73719 3.467 13.471 17.599 -0.7733 0.5022 -0.0733 + 258ILE HA73720 3.413 13.533 17.530 0.0281 -0.2165 -1.3861 + 258ILE CB73721 3.461 13.537 17.739 -0.3720 -0.4328 0.1196 + 258ILE HB73722 3.501 13.469 17.818 -0.7033 1.4109 1.9706 + 258ILE CG273723 3.544 13.669 17.743 -1.0989 -0.5023 -0.1700 + 258ILE HG2173724 3.649 13.652 17.712 -1.4729 0.0438 -1.8404 + 258ILE HG2273725 3.547 13.709 17.847 0.5168 0.6363 -0.6099 + 258ILE HG2373726 3.503 13.748 17.677 -1.5393 -1.1601 -0.6900 + 258ILE CG173727 3.311 13.566 17.768 -0.0032 0.1096 0.0600 + 258ILE HG1173728 3.250 13.477 17.742 1.9386 -0.9714 -1.0550 + 258ILE HG1273729 3.284 13.655 17.708 0.7993 -0.0520 -0.5581 + 258ILE CD73730 3.292 13.588 17.922 0.0258 0.6334 0.3123 + 258ILE HD173731 3.369 13.657 17.964 0.6870 -1.5004 2.9100 + 258ILE HD273732 3.308 13.488 17.969 -1.2071 0.4033 0.2757 + 258ILE HD373733 3.191 13.630 17.941 -0.3631 -0.2224 0.1813 + 258ILE C73734 3.611 13.452 17.544 -0.6068 -0.6190 0.3279 + 258ILE O73735 3.656 13.528 17.454 0.5185 0.3245 0.0421 + 259ALA N73736 3.677 13.344 17.582 -0.9388 -0.4534 -0.2954 + 259ALA HN73737 3.643 13.281 17.651 -0.1897 -0.9264 -0.3433 + 259ALA CA73738 3.800 13.311 17.524 -0.0734 0.0435 -0.4008 + 259ALA HA73739 3.862 13.398 17.538 2.0559 -1.2898 -1.1082 + 259ALA CB73740 3.862 13.203 17.606 -0.2404 -0.2741 -0.2611 + 259ALA HB173741 3.795 13.115 17.607 1.3211 -1.5187 -0.6755 + 259ALA HB273742 3.877 13.234 17.712 -0.9118 0.3880 -0.3497 + 259ALA HB373743 3.954 13.183 17.547 0.0877 -2.0564 0.7947 + 259ALA C73744 3.800 13.280 17.382 0.0812 0.4582 -0.6537 + 259ALA O73745 3.887 13.320 17.303 0.1243 0.3887 0.3989 + 260CYS N73746 3.695 13.213 17.341 0.3100 -0.1528 0.3263 + 260CYS HN73747 3.634 13.188 17.416 1.3900 2.3938 2.2094 + 260CYS CA73748 3.670 13.185 17.200 -0.2281 1.0995 0.4157 + 260CYS HA73749 3.763 13.142 17.167 0.5997 3.4257 -0.5258 + 260CYS CB73750 3.562 13.075 17.180 0.4473 0.0212 0.3203 + 260CYS HB173751 3.561 13.062 17.069 -2.3300 -1.2531 0.4199 + 260CYS HB273752 3.469 13.119 17.221 -0.3323 1.2548 -2.5129 + 260CYS SG73753 3.604 12.902 17.234 0.0630 -0.0217 0.2247 + 260CYS HG173754 3.632 12.947 17.355 1.9063 -0.9504 0.1836 + 260CYS C73755 3.655 13.307 17.112 0.1130 0.1702 -0.1218 + 260CYS O73756 3.707 13.317 17.002 0.0762 0.1669 -0.5256 + 261VAL N73757 3.579 13.408 17.151 -0.5344 0.2885 -0.4700 + 261VAL HN73758 3.534 13.405 17.240 -4.5894 -2.4874 -2.3118 + 261VAL CA73759 3.566 13.528 17.072 0.1803 -0.7236 0.0368 + 261VAL HA73760 3.535 13.509 16.970 0.5102 2.5754 -0.8176 + 261VAL CB73761 3.452 13.618 17.134 0.8488 0.4976 -0.0342 + 261VAL HB73762 3.472 13.635 17.242 1.8073 3.3695 -0.5901 + 261VAL CG173763 3.451 13.760 17.073 -0.2715 -0.5902 0.2001 + 261VAL HG1173764 3.408 13.756 16.971 -1.1988 0.7890 0.5080 + 261VAL HG1273765 3.539 13.826 17.082 -1.3871 1.0327 -0.2584 + 261VAL HG1373766 3.374 13.809 17.137 -0.2007 -0.8746 0.5087 + 261VAL CG273767 3.318 13.555 17.102 0.2824 0.1114 -0.2913 + 261VAL HG2173768 3.237 13.624 17.135 -0.8903 -1.9124 1.3779 + 261VAL HG2273769 3.304 13.460 17.158 -1.2906 -0.0095 -0.8461 + 261VAL HG2373770 3.306 13.530 16.995 4.1262 -0.7892 -0.6472 + 261VAL C73771 3.701 13.612 17.063 0.0143 -0.9915 -0.0687 + 261VAL O73772 3.728 13.667 16.953 0.0617 0.3432 0.3825 + 262ALA N73773 3.771 13.622 17.181 0.8502 0.6941 0.3142 + 262ALA HN73774 3.741 13.573 17.263 -0.6091 0.6953 -0.2017 + 262ALA CA73775 3.897 13.684 17.194 -0.3313 0.2363 -0.0001 + 262ALA HA73776 3.881 13.787 17.162 1.2761 -0.1847 -2.4163 + 262ALA CB73777 3.954 13.679 17.330 0.0903 0.9524 -0.5011 + 262ALA HB173778 3.878 13.729 17.394 -2.3305 0.3037 -2.7164 + 262ALA HB273779 4.049 13.736 17.343 1.3915 -1.5898 2.6370 + 262ALA HB373780 3.962 13.576 17.372 4.1619 1.4505 0.4109 + 262ALA C73781 4.002 13.618 17.099 -0.2548 0.9249 0.1157 + 262ALA O73782 4.067 13.689 17.030 -0.2685 -0.0010 -0.2377 + 263PHE N73783 4.004 13.481 17.091 0.1645 0.2434 -0.2115 + 263PHE HN73784 3.942 13.434 17.153 -2.1072 1.7688 -1.2024 + 263PHE CA73785 4.086 13.392 17.007 0.2375 -0.2752 0.5388 + 263PHE HA73786 4.189 13.416 17.029 0.1278 -0.3769 1.1609 + 263PHE CB73787 4.055 13.251 17.059 0.3810 -0.2003 -0.2880 + 263PHE HB173788 3.945 13.244 17.073 0.3451 -1.2200 -0.9859 + 263PHE HB273789 4.109 13.240 17.155 -1.5234 -0.7279 0.7639 + 263PHE CG73790 4.114 13.143 16.965 -0.7129 0.2949 -0.1948 + 263PHE CD173791 4.253 13.137 16.948 -0.5038 -0.0152 1.0321 + 263PHE HD173792 4.314 13.208 17.002 -1.2958 1.3464 0.1957 + 263PHE CE173793 4.306 13.042 16.860 -0.3917 0.3177 -0.5625 + 263PHE HE173794 4.413 13.031 16.856 -0.4417 -0.6796 0.2613 + 263PHE CZ73795 4.222 12.960 16.791 0.5368 0.1070 -1.7083 + 263PHE HZ73796 4.259 12.895 16.714 0.3423 -0.2512 -1.5015 + 263PHE CD273797 4.026 13.057 16.904 -0.4202 0.5913 0.1926 + 263PHE HD273798 3.919 13.061 16.922 -0.4788 0.2566 -0.0508 + 263PHE CE273799 4.081 12.968 16.813 -0.6177 0.0720 0.5812 + 263PHE HE273800 4.017 12.903 16.756 -1.7208 0.8045 0.9554 + 263PHE C73801 4.067 13.414 16.851 -0.1542 -0.2060 -0.7447 + 263PHE O73802 4.161 13.432 16.767 0.6555 0.6871 -0.4905 + 264ALA N73803 3.938 13.421 16.813 0.5114 -0.1096 -0.1095 + 264ALA HN73804 3.867 13.400 16.879 0.5505 0.5544 0.1526 + 264ALA CA73805 3.906 13.450 16.669 0.3381 0.2413 0.9193 + 264ALA HA73806 3.958 13.373 16.613 -1.2724 -0.3251 0.1216 + 264ALA CB73807 3.748 13.436 16.662 -0.1993 -0.7305 0.3268 + 264ALA HB173808 3.706 13.483 16.753 1.8756 1.9044 0.0394 + 264ALA HB273809 3.704 13.334 16.669 -1.5704 -0.2268 -0.6316 + 264ALA HB373810 3.709 13.482 16.569 2.7247 -1.5113 -1.4434 + 264ALA C73811 3.950 13.588 16.627 -0.2773 -0.2453 0.5483 + 264ALA O73812 4.007 13.607 16.521 -0.2781 -0.6327 0.2633 + 265VAL N73813 3.925 13.694 16.710 -0.2905 -0.0450 0.2230 + 265VAL HN73814 3.871 13.687 16.794 1.2602 0.4287 1.2998 + 265VAL CA73815 3.972 13.825 16.669 -0.0799 -0.6864 -0.2624 + 265VAL HA73816 3.934 13.864 16.575 0.2287 5.0396 1.6038 + 265VAL CB73817 3.903 13.918 16.767 0.2918 0.4088 -0.4057 + 265VAL HB73818 3.912 13.878 16.870 -2.2218 -0.2854 -0.3830 + 265VAL CG173819 3.958 14.058 16.750 -0.3939 0.7786 0.3179 + 265VAL HG1173820 3.910 14.125 16.825 0.1889 1.1541 0.3642 + 265VAL HG1273821 3.947 14.104 16.649 -3.1740 -1.3666 -0.4728 + 265VAL HG1373822 4.062 14.065 16.787 -0.4397 1.2100 0.3724 + 265VAL CG273823 3.745 13.906 16.735 -0.6811 -0.1330 -0.7430 + 265VAL HG2173824 3.710 13.801 16.745 0.5241 -0.6440 -1.7468 + 265VAL HG2273825 3.726 13.952 16.636 -1.1189 -3.1269 -2.1466 + 265VAL HG2373826 3.690 13.970 16.808 0.3289 -0.2470 0.1412 + 265VAL C73827 4.122 13.839 16.668 0.8745 0.3013 -0.2278 + 265VAL O73828 4.171 13.903 16.577 0.0703 -0.0140 0.6948 + 266TYR N73829 4.194 13.772 16.762 -0.5938 -0.8712 -0.3659 + 266TYR HN73830 4.143 13.711 16.823 1.1088 -2.9060 -0.8612 + 266TYR CA73831 4.338 13.784 16.780 0.0777 -0.1808 -0.3053 + 266TYR HA73832 4.371 13.887 16.780 -1.9879 0.5800 1.6292 + 266TYR CB73833 4.383 13.722 16.914 -0.0357 0.0463 -0.5433 + 266TYR HB173834 4.369 13.611 16.916 3.4099 -0.5076 -0.3507 + 266TYR HB273835 4.347 13.775 17.004 1.9080 1.8426 -0.7515 + 266TYR CG73836 4.529 13.738 16.931 -0.2686 0.1269 -0.0938 + 266TYR CD173837 4.589 13.850 16.992 -0.0934 0.0415 -0.1708 + 266TYR HD173838 4.524 13.926 17.032 -1.3429 -1.3900 0.6415 + 266TYR CE173839 4.734 13.869 16.994 0.2363 -0.1711 0.3502 + 266TYR HE173840 4.781 13.949 17.049 -1.1091 0.0422 1.2449 + 266TYR CZ73841 4.818 13.776 16.932 -0.4499 0.2615 -0.7179 + 266TYR OH73842 4.959 13.793 16.944 0.4203 0.1281 1.2066 + 266TYR HH73843 4.999 13.718 16.899 -0.3687 0.3552 0.0740 + 266TYR CD273844 4.614 13.642 16.882 0.2250 -0.2231 -0.1585 + 266TYR HD273845 4.571 13.557 16.832 0.4687 0.1456 -1.0137 + 266TYR CE273846 4.760 13.657 16.879 0.2263 -0.0743 0.5181 + 266TYR HE273847 4.823 13.583 16.831 -0.7328 0.5373 -1.8500 + 266TYR C73848 4.403 13.714 16.662 -0.3454 -0.3960 -0.4869 + 266TYR O73849 4.496 13.770 16.611 0.2675 -0.1294 0.3040 + 267THR N73850 4.349 13.593 16.617 -0.2901 -0.3870 -0.0166 + 267THR HN73851 4.265 13.572 16.668 -0.7835 1.3947 -0.0490 + 267THR CA73852 4.406 13.514 16.516 -0.2152 -0.0844 0.8170 + 267THR HA73853 4.513 13.519 16.535 -0.3309 -0.0608 1.4842 + 267THR CB73854 4.369 13.371 16.516 -0.3107 0.2019 0.1130 + 267THR HB73855 4.397 13.322 16.420 -0.1029 -0.8102 0.6758 + 267THR OG173856 4.228 13.354 16.531 0.2542 0.1034 0.1437 + 267THR HG173857 4.201 13.383 16.618 -1.7172 -1.4381 0.1188 + 267THR CG273858 4.446 13.294 16.623 -0.2494 0.2531 0.0959 + 267THR HG2173859 4.452 13.354 16.717 1.5666 1.6544 -0.8500 + 267THR HG2273860 4.554 13.284 16.599 0.4152 2.3487 1.8202 + 267THR HG2373861 4.409 13.191 16.643 1.0978 -0.0885 0.9542 + 267THR C73862 4.392 13.580 16.378 0.4523 -0.3658 -0.1175 + 267THR O73863 4.492 13.591 16.303 0.3902 0.1663 0.6269 + 268LYS N73864 4.267 13.634 16.349 -1.2824 -0.6593 -0.5743 + 268LYS HN73865 4.198 13.617 16.419 1.9870 0.1406 3.2668 + 268LYS CA73866 4.238 13.698 16.222 -0.8928 0.0021 -0.0902 + 268LYS HA73867 4.288 13.637 16.149 1.9017 0.2972 1.4458 + 268LYS CB73868 4.087 13.700 16.187 0.3039 0.0143 0.1193 + 268LYS HB173869 4.052 13.787 16.128 1.6683 -0.0369 -0.8127 + 268LYS HB273870 4.030 13.710 16.282 1.7224 1.2535 0.8927 + 268LYS CG73871 4.027 13.574 16.120 0.1669 1.2203 -0.1511 + 268LYS HG173872 4.081 13.576 16.023 -0.8606 3.2566 -0.7401 + 268LYS HG273873 3.925 13.604 16.091 -0.1545 2.0578 1.6849 + 268LYS CD73874 4.036 13.444 16.205 0.1557 0.1094 -0.1014 + 268LYS HD173875 3.989 13.462 16.304 0.0869 -0.4895 -0.0205 + 268LYS HD273876 4.143 13.415 16.209 0.2828 0.4894 -0.6497 + 268LYS CE73877 3.956 13.339 16.125 0.2859 0.9533 0.1043 + 268LYS HE173878 4.015 13.315 16.035 0.6637 -1.0689 0.8380 + 268LYS HE273879 3.852 13.369 16.100 -0.4278 -0.9784 0.5383 + 268LYS NZ73880 3.934 13.211 16.196 -0.1537 0.1028 0.0833 + 268LYS HZ173881 3.914 13.134 16.129 -0.4573 1.9845 -2.0784 + 268LYS HZ273882 3.858 13.211 16.267 -0.0225 0.5469 0.2296 + 268LYS HZ373883 4.027 13.194 16.241 1.0533 -0.8907 -2.5473 + 268LYS C73884 4.308 13.836 16.207 0.3209 -0.7588 0.2647 + 268LYS O73885 4.342 13.880 16.097 0.2957 -0.0676 -0.3202 + 269ILE N73886 4.326 13.910 16.317 -0.3342 -0.0120 0.2299 + 269ILE HN73887 4.303 13.876 16.408 0.3226 -1.5207 -0.1414 + 269ILE CA73888 4.382 14.046 16.317 0.7569 0.3281 -0.1358 + 269ILE HA73889 4.369 14.087 16.218 1.3261 -0.8370 -0.7222 + 269ILE CB73890 4.304 14.143 16.405 -0.6437 -0.9180 -0.3476 + 269ILE HB73891 4.302 14.112 16.512 -1.0077 1.7295 0.4880 + 269ILE CG273892 4.364 14.286 16.416 0.1052 -0.1097 0.4550 + 269ILE HG2173893 4.372 14.348 16.324 -0.3254 -0.2224 0.3359 + 269ILE HG2273894 4.466 14.281 16.458 0.7840 1.3488 -0.9299 + 269ILE HG2373895 4.312 14.342 16.496 -0.9514 2.1868 -1.7200 + 269ILE CG173896 4.152 14.158 16.375 -1.2302 0.0754 0.3205 + 269ILE HG1173897 4.124 14.235 16.451 0.9841 -1.2784 2.6365 + 269ILE HG1273898 4.098 14.067 16.408 -2.5478 0.8702 0.4480 + 269ILE CD73899 4.111 14.181 16.228 0.7855 -0.0032 -0.6829 + 269ILE HD173900 4.142 14.104 16.154 -0.3806 0.7363 -2.0048 + 269ILE HD273901 4.141 14.277 16.181 0.2020 0.6242 0.1893 + 269ILE HD373902 4.001 14.168 16.236 1.0295 -1.4740 0.8101 + 269ILE C73903 4.532 14.062 16.332 0.5544 -0.2051 -0.1643 + 269ILE O73904 4.599 14.151 16.272 -0.1508 0.2816 0.2816 + 270ILE N73905 4.594 13.973 16.406 -0.0431 0.3661 0.2494 + 270ILE HN73906 4.554 13.890 16.444 0.7603 -0.5208 -0.7620 + 270ILE CA73907 4.732 14.002 16.450 -0.2282 0.7007 0.3090 + 270ILE HA73908 4.771 14.101 16.431 -0.6497 0.9878 0.9003 + 270ILE CB73909 4.760 13.982 16.599 -0.3002 -0.0818 -0.1373 + 270ILE HB73910 4.722 13.888 16.642 3.6719 -1.4166 0.8995 + 270ILE CG273911 4.916 13.983 16.632 0.2414 0.5269 -0.9274 + 270ILE HG2173912 4.933 13.974 16.742 -2.0449 2.0234 -0.3858 + 270ILE HG2273913 4.968 14.077 16.604 2.3341 0.2155 1.4749 + 270ILE HG2373914 4.976 13.899 16.592 2.0958 0.8234 1.0159 + 270ILE CG173915 4.681 14.082 16.686 -0.5983 -0.2974 0.7294 + 270ILE HG1173916 4.700 14.067 16.794 -1.6526 1.5472 1.2215 + 270ILE HG1273917 4.572 14.066 16.670 -0.2969 -2.1637 0.3393 + 270ILE CD73918 4.712 14.234 16.658 -0.4748 -0.0793 1.0798 + 270ILE HD173919 4.628 14.283 16.712 -2.1844 -0.1875 -1.3171 + 270ILE HD273920 4.702 14.241 16.547 2.2476 0.4752 0.7998 + 270ILE HD373921 4.808 14.257 16.709 0.0945 -0.7709 0.3591 + 270ILE C73922 4.832 13.928 16.358 0.3516 -0.5313 0.5363 + 270ILE O73923 4.894 13.996 16.275 -0.0436 -0.9886 -0.1299 + 271PRO N73924 4.859 13.796 16.348 -0.3300 0.2094 -0.2340 + 271PRO CD73925 4.777 13.699 16.427 -0.0836 -0.0567 0.5123 + 271PRO HD173926 4.667 13.710 16.411 -0.1503 -0.1827 0.8549 + 271PRO HD273927 4.790 13.721 16.535 -1.4535 -0.4492 0.7836 + 271PRO CA73928 4.964 13.728 16.267 -0.9748 0.2261 -0.6956 + 271PRO HA73929 5.059 13.779 16.276 -0.0373 -1.6458 0.9722 + 271PRO CB73930 4.972 13.590 16.334 -0.0838 -0.3891 -0.0276 + 271PRO HB173931 5.036 13.603 16.424 -1.0422 0.5180 0.5451 + 271PRO HB273932 5.012 13.504 16.276 1.3909 -0.4106 0.9755 + 271PRO CG73933 4.829 13.566 16.381 -0.4574 0.4734 -0.2072 + 271PRO HG173934 4.767 13.549 16.290 -0.4038 -0.1035 -0.1391 + 271PRO HG273935 4.818 13.485 16.455 -0.6277 0.3837 -0.3302 + 271PRO C73936 4.941 13.716 16.125 -0.2878 -0.1742 0.2091 + 271PRO O73937 4.985 13.613 16.069 0.5728 -0.5459 0.4567 + 272ARG N73938 4.891 13.815 16.056 0.4284 0.0622 -0.5981 + 272ARG HN73939 4.883 13.900 16.107 2.8731 -0.9613 1.7498 + 272ARG CA73940 4.860 13.811 15.913 -0.5420 -0.4349 0.0935 + 272ARG HA73941 4.799 13.724 15.894 0.0778 -0.5218 -1.7386 + 272ARG CB73942 4.765 13.931 15.874 -0.5644 0.9164 -0.7049 + 272ARG HB173943 4.741 13.922 15.765 0.2986 0.1833 -0.8472 + 272ARG HB273944 4.822 14.025 15.889 1.7400 -0.3868 -0.7009 + 272ARG CG73945 4.636 13.940 15.953 0.2535 -0.4697 -0.6060 + 272ARG HG173946 4.664 13.949 16.060 -1.7043 -1.1104 -0.0096 + 272ARG HG273947 4.581 13.843 15.951 -0.5990 -0.0055 0.0230 + 272ARG CD73948 4.538 14.056 15.904 -1.1551 0.3707 -0.1999 + 272ARG HD173949 4.599 14.149 15.904 0.0413 -0.3727 -1.4760 + 272ARG HD273950 4.452 14.064 15.974 0.6012 1.4935 1.9134 + 272ARG NE73951 4.502 14.032 15.760 0.0800 0.0229 -0.1160 + 272ARG HE73952 4.552 14.074 15.685 -0.1634 -0.3454 -0.4908 + 272ARG CZ73953 4.391 13.968 15.723 -0.6079 -0.4638 0.0741 + 272ARG NH173954 4.312 13.900 15.805 0.1779 -0.2150 -0.0453 + 272ARG HH1173955 4.326 13.894 15.904 -1.6425 -1.1491 0.1907 + 272ARG HH1273956 4.223 13.866 15.776 -0.8394 1.2315 1.1983 + 272ARG NH273957 4.364 13.970 15.596 0.1422 -0.0553 -0.2632 + 272ARG HH2173958 4.416 14.023 15.529 -1.4883 0.1712 -1.4248 + 272ARG HH2273959 4.289 13.914 15.562 0.6989 -1.4623 0.7310 + 272ARG C73960 4.990 13.828 15.822 -0.1673 0.3697 0.2883 + 272ARG O73961 5.087 13.891 15.859 0.6021 -0.0744 -0.0549 + 273GLN N73962 4.987 13.783 15.697 0.4860 0.0359 0.4930 + 273GLN HN73963 5.076 13.786 15.652 0.9595 -1.4299 1.2692 + 273GLN CA73964 4.888 13.712 15.622 0.6847 0.3541 -0.0292 + 273GLN HA73965 4.795 13.766 15.633 -0.2701 -1.1781 -0.3012 + 273GLN CB73966 4.907 13.712 15.464 0.4100 -0.0442 -0.3043 + 273GLN HB173967 4.858 13.622 15.421 0.6014 -0.0481 -0.5114 + 273GLN HB273968 5.017 13.700 15.452 0.4832 1.4585 -1.3742 + 273GLN CG73969 4.863 13.848 15.389 1.0757 0.4162 0.4903 + 273GLN HG173970 4.752 13.860 15.389 1.1630 1.2851 0.7829 + 273GLN HG273971 4.901 13.843 15.285 -0.3288 0.4270 -0.0385 + 273GLN CD73972 4.905 13.978 15.448 0.1087 0.4465 -0.4473 + 273GLN OE173973 4.831 14.062 15.501 -0.3517 -0.3246 0.7243 + 273GLN NE273974 5.038 13.989 15.466 0.0375 0.5353 0.5178 + 273GLN HE2173975 5.073 14.066 15.520 -1.3639 1.6875 -0.1460 + 273GLN HE2273976 5.084 13.904 15.442 -1.4032 0.1605 -1.1406 + 273GLN C73977 4.855 13.574 15.665 0.1267 -0.5063 -0.1764 + 273GLN O73978 4.936 13.501 15.723 -0.3467 -0.0129 -0.5612 + 274LEU N73979 4.726 13.537 15.644 -0.4898 0.4911 0.4861 + 274LEU HN73980 4.654 13.591 15.601 -1.1731 -0.3466 0.5657 + 274LEU CA73981 4.660 13.418 15.679 0.1026 0.2180 -0.3099 + 274LEU HA73982 4.701 13.372 15.768 -1.3323 0.0414 0.2901 + 274LEU CB73983 4.510 13.454 15.700 0.2773 -0.2612 0.1827 + 274LEU HB173984 4.451 13.361 15.712 0.2906 -0.6092 -2.0096 + 274LEU HB273985 4.476 13.509 15.610 -0.9654 -1.0434 0.1547 + 274LEU CG73986 4.472 13.551 15.812 -0.4847 0.1322 0.9017 + 274LEU HG73987 4.497 13.654 15.780 0.8296 -0.7310 -1.0814 + 274LEU CD173988 4.320 13.555 15.841 -0.4770 -0.3927 -0.0434 + 274LEU HD1173989 4.309 13.613 15.935 -2.1329 0.1863 -0.5632 + 274LEU HD1273990 4.271 13.457 15.860 -1.1825 -0.2409 -0.9754 + 274LEU HD1373991 4.260 13.607 15.763 0.6686 -0.1254 -0.7854 + 274LEU CD273992 4.549 13.522 15.940 -0.3231 -0.4748 -0.3343 + 274LEU HD2173993 4.657 13.504 15.925 0.6796 1.7203 3.0722 + 274LEU HD2273994 4.495 13.445 15.999 -2.0125 0.6276 -0.3696 + 274LEU HD2373995 4.538 13.604 16.014 -0.0268 -0.9454 0.2414 + 274LEU C73996 4.692 13.312 15.571 0.2815 0.0818 0.6000 + 274LEU OT173997 4.606 13.282 15.480 0.0850 0.6851 0.1623 + 274LEU OT273998 4.808 13.266 15.559 -0.0456 0.1073 -0.0143 + 21LEU N73999 4.987 8.060 15.785 0.5879 -0.2510 -0.4185 + 21LEU HT174000 4.942 8.136 15.840 -0.3672 0.3993 -2.0157 + 21LEU HT274001 4.932 7.972 15.785 3.0727 -1.9044 0.5313 + 21LEU HT374002 4.994 8.086 15.684 -2.9604 1.2525 -0.4312 + 21LEU CA74003 5.123 8.048 15.837 -0.5212 -0.0682 -0.7752 + 21LEU HA74004 5.121 7.981 15.922 1.2794 -0.4398 -0.9739 + 21LEU CB74005 5.211 7.984 15.733 0.1479 -0.1137 -0.0336 + 21LEU HB174006 5.317 7.999 15.763 -0.2556 -1.5777 2.3712 + 21LEU HB274007 5.196 8.028 15.632 -2.7921 1.0944 0.8280 + 21LEU CG74008 5.189 7.832 15.728 0.9555 0.3659 0.5585 + 21LEU HG74009 5.080 7.813 15.739 0.6945 -0.5892 -2.5582 + 21LEU CD174010 5.239 7.761 15.601 -0.0281 0.1919 0.0141 + 21LEU HD1174011 5.348 7.742 15.610 -0.5091 -2.8263 0.7042 + 21LEU HD1274012 5.238 7.825 15.511 -1.0855 -0.0639 -0.1722 + 21LEU HD1374013 5.203 7.658 15.580 -1.9612 0.7985 0.1450 + 21LEU CD274014 5.254 7.756 15.847 -0.3486 0.3378 -1.2606 + 21LEU HD2174015 5.360 7.782 15.864 -0.4639 0.1663 -0.2407 + 21LEU HD2274016 5.256 7.647 15.830 -1.7202 0.1692 -0.5361 + 21LEU HD2374017 5.196 7.777 15.939 0.6739 2.1372 -0.9823 + 21LEU C74018 5.189 8.178 15.876 -0.4017 -0.2245 -0.5443 + 21LEU O74019 5.167 8.278 15.811 0.1065 0.2606 0.5548 + 22GLY N74020 5.278 8.172 15.984 0.2048 -0.3722 -0.0463 + 22GLY HN74021 5.288 8.098 16.050 -0.6779 1.1170 1.8393 + 22GLY CA74022 5.361 8.290 16.024 -0.1508 -0.0708 -0.2409 + 22GLY HA174023 5.404 8.273 16.121 -0.4733 2.0461 0.3233 + 22GLY HA274024 5.304 8.381 16.016 -0.4771 -0.1097 1.2528 + 22GLY C74025 5.482 8.298 15.931 -0.1968 -0.1361 -0.0695 + 22GLY O74026 5.500 8.213 15.849 0.3744 0.3179 -0.2969 + 23LEU N74027 5.564 8.401 15.952 0.1963 -0.4424 0.4832 + 23LEU HN74028 5.530 8.477 16.008 -0.1350 1.5034 -2.1611 + 23LEU CA74029 5.701 8.411 15.902 -0.2288 0.0782 0.2299 + 23LEU HA74030 5.684 8.400 15.796 1.6025 -2.4722 0.0968 + 23LEU CB74031 5.772 8.530 15.971 -0.0982 -0.0025 0.3312 + 23LEU HB174032 5.878 8.532 15.939 -0.1236 2.3932 0.1727 + 23LEU HB274033 5.756 8.523 16.081 0.4873 0.9669 0.4908 + 23LEU CG74034 5.725 8.671 15.939 0.1843 0.2159 0.2461 + 23LEU HG74035 5.637 8.694 16.003 1.3919 0.5407 1.8507 + 23LEU CD174036 5.832 8.774 15.979 -0.4621 -0.2807 0.5559 + 23LEU HD1174037 5.853 8.768 16.088 -0.4710 2.9249 0.8401 + 23LEU HD1274038 5.800 8.880 15.975 1.7297 0.4466 1.1165 + 23LEU HD1374039 5.927 8.760 15.924 -2.3940 1.2551 -3.5661 + 23LEU CD274040 5.673 8.696 15.796 0.5604 -0.5384 0.2952 + 23LEU HD2174041 5.581 8.635 15.784 1.2266 -1.6239 0.5706 + 23LEU HD2274042 5.745 8.653 15.724 -0.3019 0.5940 -1.3011 + 23LEU HD2374043 5.664 8.805 15.775 -2.2708 -1.0475 -1.6863 + 23LEU C74044 5.781 8.283 15.925 -0.4563 -0.2821 0.3371 + 23LEU O74045 5.766 8.200 16.016 0.0006 -0.0162 0.4961 + 24GLU N74046 5.882 8.273 15.836 0.0766 0.7303 -0.0139 + 24GLU HN74047 5.879 8.340 15.763 -0.0272 -0.0753 -0.7697 + 24GLU CA74048 5.991 8.183 15.857 -0.1887 -0.4345 0.4601 + 24GLU HA74049 5.954 8.087 15.890 0.6600 -0.9184 0.0431 + 24GLU CB74050 6.054 8.168 15.723 -1.1775 0.5623 0.4095 + 24GLU HB174051 6.164 8.150 15.725 -1.4774 -1.4758 1.0816 + 24GLU HB274052 6.054 8.270 15.680 0.0150 -0.3234 -1.9129 + 24GLU CG74053 5.985 8.072 15.625 0.4832 -0.6897 -0.7582 + 24GLU HG174054 5.902 8.123 15.573 0.9286 -0.5240 -1.3167 + 24GLU HG274055 5.945 7.981 15.674 0.4440 -0.2554 0.0295 + 24GLU CD74056 6.084 8.031 15.519 0.3115 -0.0530 0.0611 + 24GLU OE174057 6.070 7.910 15.479 0.6687 0.0543 -0.2970 + 24GLU OE274058 6.162 8.114 15.474 -0.3535 1.3530 0.2910 + 24GLU C74059 6.088 8.254 15.959 0.1612 -0.4305 0.0382 + 24GLU O74060 6.106 8.371 15.978 -0.2497 -0.9647 -0.1392 + 25ASP N74061 6.162 8.174 16.031 0.0946 -0.1528 -0.4231 + 25ASP HN74062 6.157 8.076 16.017 2.1082 -0.3222 -0.2878 + 25ASP CA74063 6.253 8.201 16.143 0.7652 0.8409 0.3326 + 25ASP HA74064 6.205 8.263 16.218 1.8141 0.7123 1.1405 + 25ASP CB74065 6.285 8.068 16.224 -0.5478 -0.0092 0.3825 + 25ASP HB174066 6.356 8.092 16.306 -0.1967 -1.4339 0.5348 + 25ASP HB274067 6.335 7.997 16.154 0.1843 2.0374 -1.2618 + 25ASP CG74068 6.164 8.011 16.283 -0.0086 -0.4445 0.0815 + 25ASP OD174069 6.060 8.084 16.313 0.2006 -0.0438 0.9905 + 25ASP OD274070 6.175 7.893 16.326 -0.2361 -0.3142 -0.8525 + 25ASP C74071 6.386 8.262 16.096 -0.0876 -0.7575 -0.4158 + 25ASP O74072 6.432 8.240 15.988 -0.5162 -0.0773 0.3664 + 26LEU N74073 6.448 8.348 16.180 -1.0430 0.5020 0.8312 + 26LEU HN74074 6.399 8.377 16.263 -1.5658 -0.7064 0.9599 + 26LEU CA74075 6.586 8.394 16.154 0.3553 -0.0195 0.8334 + 26LEU HA74076 6.591 8.433 16.053 -2.2245 -0.3687 0.4889 + 26LEU CB74077 6.615 8.507 16.254 0.4559 0.6109 -0.0470 + 26LEU HB174078 6.724 8.531 16.252 0.5932 -0.0342 -0.3678 + 26LEU HB274079 6.596 8.456 16.351 -0.9556 1.7902 0.3374 + 26LEU CG74080 6.531 8.631 16.233 -0.7003 -0.3844 0.2711 + 26LEU HG74081 6.425 8.600 16.239 -1.1254 1.1079 1.0950 + 26LEU CD174082 6.559 8.725 16.352 0.1970 0.2327 -0.1222 + 26LEU HD1174083 6.669 8.743 16.356 0.2548 0.4447 -1.8768 + 26LEU HD1274084 6.517 8.699 16.451 -0.2598 0.8992 -0.1374 + 26LEU HD1374085 6.519 8.825 16.325 1.6368 1.0070 0.4838 + 26LEU CD274086 6.547 8.700 16.095 0.4381 -0.4477 0.4114 + 26LEU HD2174087 6.533 8.629 16.010 -2.1257 -0.8503 1.0857 + 26LEU HD2274088 6.650 8.737 16.075 0.8891 -1.6708 0.3945 + 26LEU HD2374089 6.478 8.785 16.076 -0.6092 -1.2274 0.6403 + 26LEU C74090 6.692 8.285 16.165 -0.1960 -0.0536 -0.7301 + 26LEU O74091 6.669 8.187 16.229 0.2681 0.0982 0.5807 + 27LEU N74092 6.815 8.302 16.111 -0.5252 -0.0176 0.0801 + 27LEU HN74093 6.838 8.391 16.073 -0.5967 0.5517 1.3079 + 27LEU CA74094 6.924 8.206 16.112 -0.3093 0.1634 0.3073 + 27LEU HA74095 6.873 8.116 16.081 1.5753 -1.1928 1.0050 + 27LEU CB74096 7.038 8.239 16.018 -0.2143 -0.1871 0.4191 + 27LEU HB174097 7.113 8.157 16.012 -1.5066 -1.3527 -0.6778 + 27LEU HB274098 7.084 8.334 16.053 1.0454 0.6985 -3.2299 + 27LEU CG74099 6.999 8.273 15.872 -0.0137 0.6822 -0.5080 + 27LEU HG74100 6.919 8.349 15.866 -0.6842 0.0150 -0.2237 + 27LEU CD174101 7.120 8.334 15.811 -0.1037 0.3028 1.4949 + 27LEU HD1174102 7.204 8.263 15.822 1.0464 1.0740 -1.4744 + 27LEU HD1274103 7.148 8.431 15.858 0.9111 1.4359 -1.2425 + 27LEU HD1374104 7.109 8.362 15.705 0.1898 0.6290 1.5472 + 27LEU CD274105 6.948 8.147 15.805 0.0045 0.2487 0.1089 + 27LEU HD2174106 6.850 8.126 15.852 -0.7905 -1.8980 -2.2796 + 27LEU HD2274107 7.018 8.062 15.822 0.8961 0.1739 -3.2419 + 27LEU HD2374108 6.918 8.159 15.699 0.5115 -0.1438 -0.0867 + 27LEU C74109 6.983 8.180 16.245 0.8726 0.1778 0.4798 + 27LEU O74110 6.980 8.278 16.325 -0.6996 0.7921 0.7510 + 28SER N74111 7.047 8.056 16.273 -0.2602 0.1477 0.0753 + 28SER HN74112 7.047 7.986 16.202 0.8841 -0.5087 0.7007 + 28SER CA74113 7.098 8.002 16.393 -0.4555 -0.3271 0.0386 + 28SER HA74114 7.015 7.998 16.462 1.0106 -0.1472 1.8829 + 28SER CB74115 7.165 7.857 16.377 0.6847 0.4922 -0.5484 + 28SER HB174116 7.083 7.787 16.352 0.9312 0.0166 -0.0660 + 28SER HB274117 7.217 7.827 16.471 -0.0042 1.4188 0.1434 + 28SER OG74118 7.258 7.847 16.271 0.1940 -0.0946 -0.7277 + 28SER HG174119 7.206 7.832 16.192 -2.8822 -0.5652 1.1936 + 28SER C74120 7.185 8.097 16.473 0.2611 -0.2471 -0.1104 + 28SER O74121 7.160 8.124 16.592 -0.4094 0.5162 0.5661 + 29LEU N74122 7.286 8.160 16.411 0.2918 -0.2652 -0.4508 + 29LEU HN74123 7.316 8.123 16.323 -0.2113 -0.6381 -0.4735 + 29LEU CA74124 7.366 8.263 16.477 1.0078 0.1690 0.5690 + 29LEU HA74125 7.393 8.218 16.572 -0.4238 -1.4863 0.2555 + 29LEU CB74126 7.488 8.288 16.393 -0.4546 -0.7633 0.1935 + 29LEU HB174127 7.465 8.302 16.286 -1.7378 -1.5261 0.3473 + 29LEU HB274128 7.543 8.191 16.386 1.9278 0.4657 0.8275 + 29LEU CG74129 7.595 8.386 16.454 0.0709 0.4644 -0.1411 + 29LEU HG74130 7.547 8.483 16.480 -0.3625 0.2516 -0.1215 + 29LEU CD174131 7.659 8.335 16.583 0.3365 0.7258 0.3458 + 29LEU HD1174132 7.589 8.328 16.669 2.5017 -2.8687 2.0684 + 29LEU HD1274133 7.735 8.407 16.620 -0.9142 2.1468 0.2562 + 29LEU HD1374134 7.711 8.238 16.569 0.4469 0.3811 2.7607 + 29LEU CD274135 7.709 8.395 16.355 -0.1091 0.4998 0.2991 + 29LEU HD2174136 7.738 8.290 16.335 -1.8945 -0.0534 0.4915 + 29LEU HD2274137 7.798 8.452 16.389 -0.6057 1.1798 0.4758 + 29LEU HD2374138 7.675 8.448 16.263 -1.4433 0.2834 0.6607 + 29LEU C74139 7.281 8.395 16.513 0.3836 -0.1666 0.1432 + 29LEU O74140 7.292 8.458 16.620 -0.2515 0.0021 -0.1172 + 30THR N74141 7.194 8.447 16.419 0.6304 -0.2825 -0.3361 + 30THR HN74142 7.193 8.408 16.327 -0.5659 -0.1801 -0.3748 + 30THR CA74143 7.111 8.558 16.457 0.1838 -0.6941 -0.2900 + 30THR HA74144 7.183 8.630 16.492 0.1609 -0.1456 -1.3351 + 30THR CB74145 7.027 8.614 16.345 0.0744 0.6403 0.5565 + 30THR HB74146 6.970 8.532 16.297 0.8619 0.3969 0.0024 + 30THR OG174147 7.112 8.677 16.248 0.0236 -0.1409 0.3186 + 30THR HG174148 7.060 8.752 16.218 -1.1673 -0.3023 1.8778 + 30THR CG274149 6.925 8.712 16.388 1.1887 -0.0797 0.4315 + 30THR HG2174150 6.884 8.770 16.302 0.0468 1.8360 2.1758 + 30THR HG2274151 6.961 8.787 16.461 1.9764 0.0433 -0.0749 + 30THR HG2374152 6.846 8.661 16.448 -0.4647 2.9947 1.0847 + 30THR C74153 7.020 8.524 16.578 0.0508 0.7268 0.8874 + 30THR O74154 7.000 8.595 16.672 -0.4603 0.0421 -0.1226 + 31VAL N74155 6.961 8.400 16.579 -0.2138 0.1553 0.4315 + 31VAL HN74156 6.977 8.334 16.505 0.7664 0.5161 0.3063 + 31VAL CA74157 6.887 8.349 16.696 0.3439 -0.2950 0.4389 + 31VAL HA74158 6.807 8.419 16.715 0.7414 0.5473 -0.8779 + 31VAL CB74159 6.834 8.206 16.666 -0.0910 0.6087 -0.3909 + 31VAL HB74160 6.917 8.140 16.633 -0.5304 -0.0092 -0.2855 + 31VAL CG174161 6.754 8.143 16.785 -0.3381 -0.1410 0.1073 + 31VAL HG1174162 6.664 8.205 16.806 0.3912 0.9986 -0.0431 + 31VAL HG1274163 6.825 8.135 16.870 0.3646 2.9006 -0.0822 + 31VAL HG1374164 6.726 8.040 16.753 -1.0522 0.3612 -0.9324 + 31VAL CG274165 6.741 8.214 16.543 -0.0122 0.5964 -0.5217 + 31VAL HG2174166 6.798 8.240 16.451 1.0906 -0.2868 -0.1100 + 31VAL HG2274167 6.670 8.296 16.569 0.0731 -0.3866 3.4650 + 31VAL HG2374168 6.687 8.121 16.517 0.2909 0.6184 -1.2594 + 31VAL C74169 6.963 8.343 16.824 0.4333 0.5509 -0.0375 + 31VAL O74170 6.906 8.378 16.930 0.4533 0.0742 -0.8327 + 32TRP N74171 7.088 8.305 16.816 -0.5057 0.2854 -0.4312 + 32TRP HN74172 7.129 8.262 16.736 2.4050 -1.3729 1.7515 + 32TRP CA74173 7.166 8.315 16.937 -0.3282 -0.0623 0.3597 + 32TRP HA74174 7.105 8.272 17.015 -1.2746 1.2986 0.3891 + 32TRP CB74175 7.295 8.230 16.929 -0.1455 0.2055 -0.3253 + 32TRP HB174176 7.338 8.232 17.031 -0.4802 -1.4693 -0.1349 + 32TRP HB274177 7.368 8.277 16.859 -1.4580 1.3842 -0.9695 + 32TRP CG74178 7.279 8.083 16.889 0.1044 0.7052 0.0902 + 32TRP CD174179 7.366 8.028 16.796 1.0862 -0.1516 0.2653 + 32TRP HD174180 7.463 8.064 16.766 0.8374 0.3352 0.0388 + 32TRP NE174181 7.313 7.901 16.758 -0.3596 -0.5517 -0.0426 + 32TRP HE174182 7.352 7.832 16.701 0.9378 0.0306 0.1188 + 32TRP CE274183 7.192 7.882 16.820 0.0444 0.6000 -0.6353 + 32TRP CD274184 7.178 7.979 16.918 -0.0862 -0.0095 -0.1339 + 32TRP CE374185 7.065 7.980 17.008 -0.4020 0.1854 -0.2377 + 32TRP HE374186 7.063 8.059 17.081 -0.6191 -0.7676 0.8138 + 32TRP CZ374187 6.966 7.887 16.988 0.4222 0.2714 0.7091 + 32TRP HZ374188 6.883 7.881 17.057 -2.1745 1.2753 -2.1267 + 32TRP CZ274189 7.092 7.787 16.805 0.4962 0.4449 0.1019 + 32TRP HZ274190 7.113 7.701 16.743 -1.6127 -0.0780 0.0390 + 32TRP CH274191 6.983 7.793 16.890 0.1291 0.1896 -0.6584 + 32TRP HH274192 6.915 7.709 16.893 -0.4669 0.6833 0.1757 + 32TRP C74193 7.195 8.456 16.989 -0.6174 0.3551 0.1579 + 32TRP O74194 7.195 8.500 17.106 -0.1224 0.3351 0.6662 + 33ARG N74195 7.235 8.550 16.892 -0.0553 -0.1301 0.0680 + 33ARG HN74196 7.251 8.523 16.798 0.7569 1.9672 -0.4460 + 33ARG CA74197 7.250 8.698 16.925 0.2392 0.4503 0.0730 + 33ARG HA74198 7.315 8.701 17.011 -0.4132 -0.5917 0.6334 + 33ARG CB74199 7.313 8.772 16.802 -0.2855 -0.2032 0.1467 + 33ARG HB174200 7.307 8.877 16.838 -0.4213 -0.0911 -0.2008 + 33ARG HB274201 7.255 8.746 16.711 0.0440 -1.3027 0.2396 + 33ARG CG74202 7.454 8.713 16.789 0.7264 0.6831 -0.3993 + 33ARG HG174203 7.458 8.603 16.799 3.0531 0.8763 2.3533 + 33ARG HG274204 7.515 8.757 16.870 0.2148 -1.3905 1.1985 + 33ARG CD74205 7.516 8.751 16.660 0.0380 0.1136 -0.2481 + 33ARG HD174206 7.500 8.861 16.653 -0.8540 0.3760 3.5012 + 33ARG HD274207 7.458 8.699 16.580 -0.8418 1.1078 -0.2734 + 33ARG NE74208 7.662 8.712 16.650 -0.1795 -0.5649 -0.0421 + 33ARG HE74209 7.723 8.690 16.725 -0.9363 0.9944 1.0988 + 33ARG CZ74210 7.737 8.730 16.535 0.5424 0.5761 -0.3650 + 33ARG NH174211 7.865 8.701 16.543 0.2587 0.2473 -0.9542 + 33ARG HH1174212 7.903 8.687 16.634 -0.9233 -1.8177 -0.7167 + 33ARG HH1274213 7.915 8.729 16.462 1.0374 -0.4106 -0.7150 + 33ARG NH274214 7.676 8.762 16.424 0.0861 0.3844 0.0618 + 33ARG HH2174215 7.576 8.764 16.418 -0.1188 -0.6538 2.2999 + 33ARG HH2274216 7.736 8.770 16.344 -0.2804 -2.1319 -0.5515 + 33ARG C74217 7.126 8.768 16.973 0.4623 0.3557 -0.5463 + 33ARG O74218 7.132 8.842 17.069 -0.0324 0.0594 -0.2415 + 34ALA N74219 7.010 8.752 16.910 0.4876 1.0367 0.0809 + 34ALA HN74220 7.013 8.695 16.828 -0.4677 4.4892 -2.5650 + 34ALA CA74221 6.877 8.787 16.960 0.3117 -0.0525 -0.2939 + 34ALA HA74222 6.898 8.892 16.978 2.7828 -0.4715 -0.3873 + 34ALA CB74223 6.764 8.769 16.861 -0.3885 0.1893 -0.3466 + 34ALA HB174224 6.671 8.808 16.908 -0.3743 -0.5841 0.3387 + 34ALA HB274225 6.745 8.665 16.826 -0.1140 -0.0902 0.3239 + 34ALA HB374226 6.780 8.832 16.771 -0.0423 -0.0731 -0.4699 + 34ALA C74227 6.830 8.726 17.091 -0.3441 -0.1616 -0.2432 + 34ALA O74228 6.769 8.784 17.172 -0.2144 1.1968 -0.3058 + 35SER N74229 6.860 8.595 17.113 0.6919 0.0578 0.6365 + 35SER HN74230 6.919 8.542 17.051 0.4588 -1.5913 1.7573 + 35SER CA74231 6.838 8.532 17.241 -0.3075 0.0096 0.0827 + 35SER HA74232 6.734 8.539 17.267 -1.1938 -0.2733 -3.0156 + 35SER CB74233 6.871 8.377 17.249 -0.4253 -0.6186 -0.7386 + 35SER HB174234 6.878 8.333 17.351 0.1652 0.0791 -0.4675 + 35SER HB274235 6.973 8.359 17.208 0.4646 0.2768 0.9600 + 35SER OG74236 6.771 8.294 17.183 0.0455 -0.2689 -0.4633 + 35SER HG174237 6.793 8.300 17.090 3.3327 0.5506 0.2119 + 35SER C74238 6.928 8.596 17.347 0.4921 0.7328 -0.1384 + 35SER O74239 6.888 8.639 17.451 0.4035 0.6294 -0.2274 + 36VAL N74240 7.051 8.632 17.315 0.3014 -0.2789 0.0847 + 36VAL HN74241 7.082 8.601 17.226 0.4914 0.0745 0.0266 + 36VAL CA74242 7.140 8.696 17.409 -0.0963 -0.1019 0.2143 + 36VAL HA74243 7.129 8.651 17.507 -0.1300 1.4363 0.9487 + 36VAL CB74244 7.296 8.680 17.374 0.4000 -0.4180 0.3109 + 36VAL HB74245 7.300 8.699 17.264 -0.7792 -2.9164 -0.2345 + 36VAL CG174246 7.390 8.777 17.448 0.0687 0.1227 0.5057 + 36VAL HG1174247 7.492 8.765 17.406 0.1409 1.0651 0.3940 + 36VAL HG1274248 7.400 8.747 17.555 2.6896 2.3390 1.0139 + 36VAL HG1374249 7.354 8.881 17.436 1.5951 0.4191 -2.5020 + 36VAL CG274250 7.321 8.527 17.404 0.0668 -0.6744 -0.0928 + 36VAL HG2174251 7.422 8.512 17.360 0.8899 -1.0346 1.8317 + 36VAL HG2274252 7.248 8.453 17.365 0.6147 -1.5137 0.4204 + 36VAL HG2374253 7.339 8.527 17.514 1.7111 1.4789 -0.3010 + 36VAL C74254 7.107 8.846 17.444 -0.5077 -0.7727 -0.2217 + 36VAL O74255 7.130 8.894 17.554 -0.4520 -0.0790 -0.3457 + 37ALA N74256 7.064 8.927 17.342 -0.4404 -0.1825 0.0123 + 37ALA HN74257 7.062 8.890 17.249 2.0735 -0.5010 0.0300 + 37ALA CA74258 7.027 9.064 17.364 -0.9003 -0.0515 0.6407 + 37ALA HA74259 7.120 9.108 17.400 -0.1156 0.0803 -1.4121 + 37ALA CB74260 7.005 9.123 17.217 -0.4959 -0.8059 -0.7435 + 37ALA HB174261 7.093 9.101 17.152 -0.6584 0.3722 -1.3763 + 37ALA HB274262 6.980 9.231 17.222 0.0847 -0.6353 -1.3704 + 37ALA HB374263 6.918 9.074 17.168 0.2145 -1.1002 -1.7427 + 37ALA C74264 6.912 9.088 17.462 -0.1958 0.3250 0.3439 + 37ALA O74265 6.915 9.164 17.558 0.1030 -0.6423 0.4485 + 38GLU N74266 6.803 9.007 17.439 -0.2939 0.4385 -0.6337 + 38GLU HN74267 6.801 8.942 17.364 -1.3537 1.4305 -1.5058 + 38GLU CA74268 6.688 8.993 17.527 -0.1610 -0.2802 0.5017 + 38GLU HA74269 6.649 9.093 17.542 1.2065 0.2588 0.5993 + 38GLU CB74270 6.578 8.904 17.463 0.9965 -0.3819 0.0685 + 38GLU HB174271 6.488 8.881 17.523 -0.9009 0.0740 -2.4348 + 38GLU HB274272 6.626 8.806 17.441 0.4084 -1.1311 1.9063 + 38GLU CG74273 6.519 8.963 17.330 -0.2819 0.1459 -0.3446 + 38GLU HG174274 6.446 8.888 17.290 -2.7487 0.7448 2.6469 + 38GLU HG274275 6.600 8.986 17.258 0.9635 1.4683 1.4065 + 38GLU CD74276 6.427 9.083 17.343 -0.4626 0.8161 0.5949 + 38GLU OE174277 6.442 9.171 17.252 -0.0003 0.1950 -0.5516 + 38GLU OE274278 6.354 9.098 17.442 0.2567 -0.0335 -0.4619 + 38GLU C74279 6.733 8.940 17.663 0.4321 0.2031 0.2151 + 38GLU O74280 6.699 8.995 17.773 -0.0277 -0.2214 0.0333 + 39LEU N74281 6.814 8.831 17.672 0.0416 -0.6855 0.3619 + 39LEU HN74282 6.852 8.797 17.587 -0.9709 3.7230 -2.1794 + 39LEU CA74283 6.855 8.766 17.797 -0.5827 -0.0770 0.8043 + 39LEU HA74284 6.765 8.748 17.854 0.2250 -0.4362 1.9991 + 39LEU CB74285 6.936 8.636 17.762 -0.0385 0.0148 0.2668 + 39LEU HB174286 7.024 8.667 17.702 -0.8994 -0.1473 -1.1225 + 39LEU HB274287 6.880 8.567 17.695 -2.1816 2.0024 -0.1322 + 39LEU CG74288 6.998 8.546 17.872 0.2150 0.2117 -0.2594 + 39LEU HG74289 6.922 8.551 17.952 -0.5547 2.4715 -1.0522 + 39LEU CD174290 7.026 8.402 17.826 0.8773 -0.6250 -0.6374 + 39LEU HD1174291 7.093 8.352 17.899 -0.8588 0.1782 1.5997 + 39LEU HD1274292 7.079 8.403 17.728 -2.1319 -1.9612 -2.4265 + 39LEU HD1374293 6.931 8.344 17.816 0.3876 -0.5218 2.5695 + 39LEU CD274294 7.125 8.600 17.929 -0.3047 -1.2323 0.2614 + 39LEU HD2174295 7.175 8.534 18.003 1.0414 0.8437 1.3017 + 39LEU HD2274296 7.117 8.696 17.985 -2.2809 0.0193 -1.9807 + 39LEU HD2374297 7.205 8.629 17.858 -1.3784 -1.0973 -0.9156 + 39LEU C74298 6.935 8.857 17.891 -0.1293 -0.3851 -0.6953 + 39LEU O74299 6.899 8.874 18.004 -0.0659 0.3136 -0.2536 + 40LEU N74300 7.044 8.918 17.839 0.7099 0.3271 -0.2560 + 40LEU HN74301 7.071 8.905 17.744 -2.5999 0.1450 -1.3097 + 40LEU CA74302 7.133 9.001 17.912 -0.2247 0.1384 -0.2027 + 40LEU HA74303 7.173 8.945 17.994 3.2681 0.0461 -1.7937 + 40LEU CB74304 7.255 9.035 17.814 0.2712 0.1059 0.3869 + 40LEU HB174305 7.223 9.099 17.729 -1.3373 -0.6060 0.4217 + 40LEU HB274306 7.287 8.935 17.778 0.3482 0.0827 0.5231 + 40LEU CG74307 7.377 9.107 17.885 -0.3637 -0.3160 -0.1754 + 40LEU HG74308 7.345 9.211 17.909 0.1254 0.0223 -0.9419 + 40LEU CD174309 7.418 9.043 18.020 0.2580 0.3491 0.8944 + 40LEU HD1174310 7.428 8.933 18.026 2.4733 0.3802 -0.7415 + 40LEU HD1274311 7.355 9.079 18.103 -0.3984 0.5723 0.3112 + 40LEU HD1374312 7.517 9.086 18.045 -1.3530 4.1066 1.4970 + 40LEU CD274313 7.497 9.119 17.794 -0.1755 0.0468 -0.5371 + 40LEU HD2174314 7.577 9.179 17.843 -1.5718 0.9661 0.7506 + 40LEU HD2274315 7.462 9.162 17.698 0.3020 0.0922 -0.6927 + 40LEU HD2374316 7.543 9.021 17.769 3.1344 0.8456 1.7011 + 40LEU C74317 7.062 9.129 17.962 0.1279 0.2274 1.3283 + 40LEU O74318 7.073 9.174 18.075 0.3245 -0.0039 0.3942 + 41GLY N74319 6.970 9.180 17.879 -0.0346 -0.1028 0.0558 + 41GLY HN74320 6.953 9.143 17.788 0.6607 0.6239 -0.3890 + 41GLY CA74321 6.886 9.300 17.904 -0.3686 -0.3775 -0.5029 + 41GLY HA174322 6.826 9.309 17.814 -1.0036 0.2036 -0.0367 + 41GLY HA274323 6.951 9.384 17.922 1.4554 -1.5092 -1.5477 + 41GLY C74324 6.790 9.263 18.013 -0.2613 -0.5607 -0.5597 + 41GLY O74325 6.760 9.343 18.109 -0.8407 0.4721 -0.1080 + 42THR N74326 6.729 9.149 18.011 0.6660 0.4723 0.0622 + 42THR HN74327 6.753 9.083 17.940 1.9702 -0.5534 1.3887 + 42THR CA74328 6.632 9.098 18.113 -0.7212 0.2134 -0.3179 + 42THR HA74329 6.551 9.169 18.127 -0.5342 0.5661 -0.9978 + 42THR CB74330 6.565 8.966 18.088 -0.3981 -0.7229 -1.0507 + 42THR HB74331 6.645 8.896 18.058 2.2199 2.2606 -1.5812 + 42THR OG174332 6.468 8.981 17.986 0.4001 0.5698 0.0591 + 42THR HG174333 6.511 8.985 17.901 -1.3938 0.1639 -0.9181 + 42THR CG274334 6.489 8.916 18.212 0.0257 0.6425 -0.3452 + 42THR HG2174335 6.558 8.895 18.296 -2.0083 -1.8007 0.8481 + 42THR HG2274336 6.450 8.819 18.173 -1.8557 0.4342 1.8223 + 42THR HG2374337 6.401 8.980 18.235 -0.4709 -0.3387 0.6075 + 42THR C74338 6.708 9.083 18.249 -0.4026 0.6489 0.0868 + 42THR O74339 6.661 9.112 18.359 0.4121 -0.3493 -0.1711 + 43ALA N74340 6.834 9.031 18.241 -0.0260 -0.0674 0.3759 + 43ALA HN74341 6.872 9.024 18.149 -1.5612 0.0756 -0.3034 + 43ALA CA74342 6.927 9.004 18.353 0.2494 -1.1900 -0.5723 + 43ALA HA74343 6.878 8.947 18.430 1.6954 -0.3940 0.9898 + 43ALA CB74344 7.047 8.921 18.305 -0.4980 0.0215 0.0213 + 43ALA HB174345 7.111 8.972 18.230 1.0782 -0.3641 1.0433 + 43ALA HB274346 7.000 8.833 18.257 -2.2338 0.5871 0.5987 + 43ALA HB374347 7.118 8.882 18.381 0.4065 1.7145 0.1086 + 43ALA C74348 6.965 9.139 18.425 -0.1908 0.7503 0.6537 + 43ALA O74349 6.952 9.150 18.547 0.1829 0.0141 0.3054 + 44VAL N74350 6.994 9.243 18.337 -0.2929 -0.0414 0.3547 + 44VAL HN74351 7.013 9.223 18.241 -0.7682 3.1539 -0.5181 + 44VAL CA74352 7.014 9.378 18.391 0.4409 -0.8626 -0.2193 + 44VAL HA74353 7.084 9.375 18.473 -1.6141 0.0314 1.7024 + 44VAL CB74354 7.065 9.468 18.284 0.5848 0.3173 0.1710 + 44VAL HB74355 7.000 9.446 18.197 1.4442 -1.7359 -0.0207 + 44VAL CG174356 7.075 9.618 18.320 0.5025 0.2810 0.0744 + 44VAL HG1174357 7.142 9.668 18.247 1.5875 -1.6026 -0.2786 + 44VAL HG1274358 7.119 9.622 18.421 1.6681 -0.5244 -0.3824 + 44VAL HG1374359 6.978 9.671 18.334 0.5619 0.0110 1.6748 + 44VAL CG274360 7.204 9.420 18.247 -0.2233 -0.4448 -0.0830 + 44VAL HG2174361 7.233 9.492 18.168 -2.9463 0.1542 -0.6588 + 44VAL HG2274362 7.217 9.315 18.212 -0.4624 -0.5411 0.1114 + 44VAL HG2374363 7.266 9.421 18.340 0.6154 -1.0387 -0.6237 + 44VAL C74364 6.892 9.437 18.463 0.2380 -0.4904 -0.5663 + 44VAL O74365 6.900 9.492 18.573 0.6692 -0.0394 -0.7096 + 45LEU N74366 6.775 9.419 18.403 -0.3187 -0.0629 -0.1763 + 45LEU HN74367 6.772 9.377 18.313 0.2933 -0.1236 -0.1681 + 45LEU CA74368 6.644 9.475 18.459 -0.7005 0.5834 0.1464 + 45LEU HA74369 6.666 9.580 18.464 0.4898 0.4058 -0.9027 + 45LEU CB74370 6.537 9.461 18.344 0.2379 0.0035 -0.3966 + 45LEU HB174371 6.532 9.352 18.320 -0.3450 -0.3812 1.3329 + 45LEU HB274372 6.569 9.514 18.252 1.6727 -0.1232 0.0100 + 45LEU CG74373 6.404 9.505 18.395 -0.6166 -0.3506 -0.0379 + 45LEU HG74374 6.383 9.441 18.484 -1.0415 -0.5086 -0.2494 + 45LEU CD174375 6.396 9.658 18.438 0.8584 -0.2820 -0.0525 + 45LEU HD1174376 6.458 9.680 18.528 -1.4017 0.7853 1.3344 + 45LEU HD1274377 6.292 9.686 18.463 1.7445 1.8663 1.5530 + 45LEU HD1374378 6.440 9.724 18.360 1.9280 -0.5383 0.3151 + 45LEU CD274379 6.299 9.470 18.287 -0.8159 -0.0687 -0.1385 + 45LEU HD2174380 6.287 9.361 18.267 1.7373 -0.5282 0.4502 + 45LEU HD2274381 6.338 9.511 18.191 0.5724 1.8239 1.1592 + 45LEU HD2374382 6.200 9.518 18.304 -1.2556 -1.2229 0.7027 + 45LEU C74383 6.606 9.416 18.588 0.2871 0.5511 -0.7643 + 45LEU O74384 6.568 9.489 18.685 -0.2901 0.6370 -0.0138 + 46VAL N74385 6.618 9.282 18.601 0.0636 -0.5360 -0.1129 + 46VAL HN74386 6.627 9.224 18.521 -1.7671 1.5971 -2.0092 + 46VAL CA74387 6.590 9.206 18.721 0.3019 -0.4798 -0.5662 + 46VAL HA74388 6.486 9.231 18.736 0.3003 -1.3679 1.0994 + 46VAL CB74389 6.600 9.065 18.687 -0.4295 0.8901 0.1399 + 46VAL HB74390 6.691 9.055 18.624 -0.4892 1.5088 -0.0542 + 46VAL CG174391 6.608 8.971 18.810 0.2382 -0.0277 -0.1793 + 46VAL HG1174392 6.557 9.016 18.898 1.8914 1.2054 0.2212 + 46VAL HG1274393 6.715 8.961 18.837 0.7582 0.0228 -2.0820 + 46VAL HG1374394 6.567 8.869 18.804 1.6102 -0.5464 -1.1754 + 46VAL CG274395 6.465 9.029 18.618 -0.1708 0.4202 0.1873 + 46VAL HG2174396 6.385 9.023 18.694 0.1114 -0.1354 0.4491 + 46VAL HG2274397 6.471 8.941 18.551 1.7328 0.8916 -0.3431 + 46VAL HG2374398 6.436 9.112 18.550 0.8119 0.5549 -0.0881 + 46VAL C74399 6.674 9.252 18.839 0.1065 0.4735 -0.0393 + 46VAL O74400 6.613 9.279 18.942 -0.1627 -0.8005 -0.5809 + 47PHE N74401 6.804 9.266 18.813 0.6949 0.4066 0.1202 + 47PHE HN74402 6.838 9.231 18.726 0.9802 -0.2979 0.5013 + 47PHE CA74403 6.897 9.324 18.906 0.6750 0.0560 0.1403 + 47PHE HA74404 6.894 9.248 18.983 0.1572 -2.5900 -2.3118 + 47PHE CB74405 7.036 9.327 18.847 -0.1502 -0.0568 0.7914 + 47PHE HB174406 7.034 9.373 18.745 1.1837 -1.7458 -0.0355 + 47PHE HB274407 7.065 9.221 18.835 0.6782 0.2617 -0.1353 + 47PHE CG74408 7.140 9.396 18.942 -0.7491 -0.2464 -0.4598 + 47PHE CD174409 7.188 9.530 18.936 0.0610 -0.0327 0.0955 + 47PHE HD174410 7.153 9.594 18.857 -0.7174 0.6784 0.9979 + 47PHE CE174411 7.273 9.585 19.033 -0.7595 0.0290 -0.2584 + 47PHE HE174412 7.317 9.683 19.025 3.4006 -1.4519 1.6291 + 47PHE CZ74413 7.329 9.506 19.131 -0.0385 0.1791 0.4326 + 47PHE HZ74414 7.408 9.546 19.193 -1.5000 1.4429 1.5493 + 47PHE CD274415 7.189 9.319 19.051 0.3252 0.2762 0.8681 + 47PHE HD274416 7.149 9.219 19.062 -1.5010 0.5400 -2.3152 + 47PHE CE274417 7.284 9.368 19.142 0.2743 -0.0966 0.5450 + 47PHE HE274418 7.329 9.307 19.220 0.0568 -0.2841 0.5234 + 47PHE C74419 6.851 9.456 18.965 0.3477 0.1343 0.5233 + 47PHE O74420 6.845 9.483 19.081 -0.2180 0.5233 0.1754 + 48ALA N74421 6.825 9.549 18.873 0.6138 0.5338 -0.0204 + 48ALA HN74422 6.818 9.516 18.779 -0.0168 -1.0657 0.5438 + 48ALA CA74423 6.796 9.692 18.900 -0.8505 0.4414 0.2282 + 48ALA HA74424 6.881 9.730 18.955 0.9677 0.4010 -2.3750 + 48ALA CB74425 6.789 9.772 18.775 -0.2007 0.3247 0.2542 + 48ALA HB174426 6.710 9.735 18.706 -0.6727 2.0628 -0.2062 + 48ALA HB274427 6.887 9.765 18.723 -0.7316 1.8426 -1.0231 + 48ALA HB374428 6.760 9.877 18.796 -1.7220 -0.2683 1.3275 + 48ALA C74429 6.673 9.722 18.979 0.5771 -0.1229 0.1818 + 48ALA O74430 6.675 9.809 19.070 0.1450 0.3342 -0.0046 + 49LEU N74431 6.568 9.650 18.953 0.4198 -0.3809 -0.3303 + 49LEU HN74432 6.567 9.585 18.877 1.6825 -0.3123 -0.4304 + 49LEU CA74433 6.433 9.651 19.023 -0.4914 0.1027 0.9869 + 49LEU HA74434 6.399 9.753 19.013 -1.2574 -0.2550 -0.2956 + 49LEU CB74435 6.347 9.556 18.934 -0.3353 -0.6419 -1.0119 + 49LEU HB174436 6.266 9.494 18.978 0.6212 -2.3322 -1.5235 + 49LEU HB274437 6.422 9.485 18.892 1.6606 1.2348 -0.7614 + 49LEU CG74438 6.283 9.632 18.824 -0.0565 0.0347 0.2016 + 49LEU HG74439 6.352 9.703 18.772 1.7656 -1.4655 0.4625 + 49LEU CD174440 6.228 9.537 18.717 0.2029 0.0854 -0.1037 + 49LEU HD1174441 6.185 9.601 18.636 1.7734 0.9078 -0.3302 + 49LEU HD1274442 6.144 9.473 18.751 -0.8471 1.0438 -0.7755 + 49LEU HD1374443 6.307 9.473 18.672 -0.9817 -0.8669 -0.9115 + 49LEU CD274444 6.161 9.714 18.872 -0.0464 -0.2922 0.0997 + 49LEU HD2174445 6.113 9.758 18.782 -0.2337 -0.1034 0.2947 + 49LEU HD2274446 6.188 9.799 18.938 -0.6176 0.6728 -0.8799 + 49LEU HD2374447 6.099 9.648 18.937 -3.2348 1.6703 -0.7425 + 49LEU C74448 6.437 9.613 19.172 0.3786 -0.1111 -0.2727 + 49LEU O74449 6.366 9.661 19.261 0.4104 0.1201 0.2904 + 50ASP N74450 6.529 9.520 19.208 0.4205 -0.0562 -0.5042 + 50ASP HN74451 6.583 9.481 19.134 -0.5608 -0.4642 -1.0366 + 50ASP CA74452 6.541 9.475 19.347 -0.4826 -0.3474 0.7769 + 50ASP HA74453 6.446 9.479 19.397 0.0546 2.3009 1.7444 + 50ASP CB74454 6.587 9.323 19.349 0.0194 0.5587 0.1983 + 50ASP HB174455 6.607 9.302 19.457 -1.4427 0.8625 0.5570 + 50ASP HB274456 6.683 9.314 19.295 0.6818 0.7689 1.2990 + 50ASP CG74457 6.487 9.217 19.317 0.1369 -0.1233 -0.4000 + 50ASP OD174458 6.373 9.259 19.280 -0.1585 -0.1839 0.0560 + 50ASP OD274459 6.518 9.095 19.324 -0.2464 -0.1498 -0.9924 + 50ASP C74460 6.640 9.566 19.412 -0.4000 -0.8178 -0.6668 + 50ASP O74461 6.629 9.605 19.530 -0.3871 0.0214 -0.3078 + 51THR N74462 6.748 9.607 19.346 -0.0835 -0.1613 0.1746 + 51THR HN74463 6.767 9.572 19.255 -2.9006 0.6838 -0.8560 + 51THR CA74464 6.854 9.690 19.405 -0.4391 -0.3751 -0.1693 + 51THR HA74465 6.892 9.644 19.495 1.2379 1.8838 0.3810 + 51THR CB74466 6.982 9.704 19.325 -0.6271 -0.3553 0.8012 + 51THR HB74467 7.041 9.793 19.354 -2.3257 1.0791 0.0614 + 51THR OG174468 6.954 9.719 19.189 0.3473 0.6865 0.0244 + 51THR HG174469 6.911 9.638 19.160 0.8979 0.4918 -0.2500 + 51THR CG274470 7.063 9.574 19.353 0.0945 0.1782 0.4013 + 51THR HG2174471 7.000 9.485 19.332 -0.1646 0.1802 1.1457 + 51THR HG2274472 7.088 9.555 19.459 2.0968 -3.4653 -0.5614 + 51THR HG2374473 7.148 9.562 19.282 1.7397 1.5157 2.0498 + 51THR C74474 6.802 9.833 19.442 -0.1611 -0.5690 -0.5774 + 51THR O74475 6.830 9.883 19.549 -0.0540 0.6216 -0.7979 + 52ILE N74476 6.714 9.897 19.365 -0.1161 0.3897 0.1463 + 52ILE HN74477 6.693 9.855 19.277 0.7449 -1.7063 0.8623 + 52ILE CA74478 6.662 10.031 19.398 0.7918 0.2225 0.5244 + 52ILE HA74479 6.755 10.080 19.424 0.5074 0.0226 2.0598 + 52ILE CB74480 6.592 10.101 19.285 -0.6907 0.3354 0.2989 + 52ILE HB74481 6.657 10.075 19.199 -0.2527 -4.2220 1.7406 + 52ILE CG274482 6.454 10.057 19.255 -0.2284 0.5204 0.1914 + 52ILE HG2174483 6.450 9.946 19.266 0.3737 0.5435 0.6964 + 52ILE HG2274484 6.428 10.093 19.154 0.2148 2.3422 0.6957 + 52ILE HG2374485 6.386 10.092 19.337 1.2061 -0.8699 2.0683 + 52ILE CG174486 6.581 10.256 19.289 -0.4290 -0.0564 -0.2975 + 52ILE HG1174487 6.505 10.276 19.368 -0.2021 -0.4750 0.0305 + 52ILE HG1274488 6.530 10.291 19.196 0.4642 1.1102 -0.3739 + 52ILE CD74489 6.707 10.341 19.321 0.0896 0.0010 -0.4107 + 52ILE HD174490 6.689 10.445 19.288 -1.5620 -0.1347 -0.0078 + 52ILE HD274491 6.794 10.302 19.263 0.5694 1.0832 -0.4389 + 52ILE HD374492 6.726 10.332 19.430 -2.1369 1.2959 0.1315 + 52ILE C74493 6.574 10.022 19.519 -0.2540 -0.3698 -0.1683 + 52ILE O74494 6.578 10.112 19.600 0.7698 -0.3340 0.1074 + 53VAL N74495 6.489 9.913 19.530 -0.6335 -0.4942 0.4832 + 53VAL HN74496 6.492 9.854 19.450 3.8833 1.2908 -0.9701 + 53VAL CA74497 6.396 9.886 19.639 -1.0702 0.7254 0.3462 + 53VAL HA74498 6.332 9.970 19.661 0.1020 1.5424 0.7550 + 53VAL CB74499 6.295 9.782 19.594 -0.4886 -0.3348 0.1289 + 53VAL HB74500 6.344 9.689 19.557 -0.0300 -0.7577 1.7249 + 53VAL CG174501 6.200 9.748 19.710 -0.1098 -0.4154 -0.1100 + 53VAL HG1174502 6.254 9.669 19.767 -0.9084 -1.6533 -1.0080 + 53VAL HG1274503 6.098 9.718 19.679 -0.1330 -0.7215 0.2500 + 53VAL HG1374504 6.189 9.829 19.784 -0.8535 0.2957 -0.9837 + 53VAL CG274505 6.226 9.852 19.474 0.5754 0.2296 0.2903 + 53VAL HG2174506 6.202 9.958 19.497 -0.2136 0.0587 0.2902 + 53VAL HG2274507 6.129 9.806 19.443 0.9584 0.7547 -1.8815 + 53VAL HG2374508 6.282 9.849 19.378 1.8738 -1.2921 1.0525 + 53VAL C74509 6.476 9.843 19.764 -0.3267 -0.3733 -0.0307 + 53VAL O74510 6.435 9.878 19.873 -0.2911 -0.5669 -0.0163 + 54ILE N74511 6.586 9.771 19.740 0.0160 0.5496 -0.0358 + 54ILE HN74512 6.605 9.737 19.648 2.6244 0.1249 0.5810 + 54ILE CA74513 6.681 9.744 19.852 0.1630 0.0593 0.5941 + 54ILE HA74514 6.628 9.717 19.943 2.2390 0.2365 1.9279 + 54ILE CB74515 6.782 9.633 19.817 -0.2620 0.7740 -0.2825 + 54ILE HB74516 6.807 9.625 19.709 -2.8094 -4.6232 -0.7987 + 54ILE CG274517 6.904 9.635 19.905 0.2186 0.3573 0.3113 + 54ILE HG2174518 6.982 9.564 19.867 1.8591 1.9971 0.4873 + 54ILE HG2274519 6.875 9.606 20.008 -1.0170 -1.5138 -0.5006 + 54ILE HG2374520 6.958 9.732 19.906 -0.8101 0.9591 -0.5799 + 54ILE CG174521 6.696 9.512 19.846 -0.2978 0.1105 0.5191 + 54ILE HG1174522 6.606 9.504 19.782 -0.4124 3.1518 0.1645 + 54ILE HG1274523 6.668 9.507 19.953 -0.7371 -3.7716 0.3553 + 54ILE CD74524 6.775 9.378 19.819 0.7412 -0.2117 -0.5493 + 54ILE HD174525 6.709 9.290 19.835 0.7647 0.0584 1.2779 + 54ILE HD274526 6.863 9.366 19.887 0.1421 0.8455 0.4533 + 54ILE HD374527 6.800 9.376 19.711 -0.1059 -0.2192 -0.7475 + 54ILE C74528 6.741 9.875 19.899 -0.0939 0.9798 0.0274 + 54ILE O74529 6.751 9.891 20.021 -0.9125 0.1544 -0.3432 + 55SER N74530 6.775 9.971 19.806 -0.0424 -0.0486 0.0453 + 55SER HN74531 6.770 9.952 19.709 0.0213 3.5090 -0.7934 + 55SER CA74532 6.842 10.097 19.850 -0.5315 0.0929 0.6227 + 55SER HA74533 6.923 10.071 19.917 0.2800 1.3752 0.1887 + 55SER CB74534 6.902 10.162 19.726 -0.3794 -0.6423 0.9824 + 55SER HB174535 6.825 10.175 19.647 0.7478 2.3213 0.2471 + 55SER HB274536 6.982 10.102 19.678 0.4514 0.2012 1.2744 + 55SER OG74537 6.978 10.278 19.766 0.1962 0.7105 0.3127 + 55SER HG174538 7.048 10.253 19.826 -0.6737 -0.2142 0.9617 + 55SER C74539 6.743 10.189 19.920 0.9014 -0.0134 -0.4346 + 55SER O74540 6.777 10.242 20.025 -0.0102 -0.6564 0.1250 + 56THR N74541 6.623 10.202 19.876 0.5285 0.0217 0.2885 + 56THR HN74542 6.614 10.171 19.782 1.8963 -1.4064 0.5855 + 56THR CA74543 6.512 10.279 19.941 0.4352 0.5024 0.4861 + 56THR HA74544 6.550 10.380 19.956 -0.1739 0.5904 1.5854 + 56THR CB74545 6.398 10.305 19.843 -0.6192 0.4300 -0.1405 + 56THR HB74546 6.311 10.341 19.903 -0.6823 -1.3920 0.9167 + 56THR OG174547 6.355 10.183 19.785 0.2334 -0.0926 -0.1444 + 56THR HG174548 6.420 10.152 19.721 -0.6258 0.3574 -1.2774 + 56THR CG274549 6.432 10.395 19.729 0.1397 -0.0180 0.4330 + 56THR HG2174550 6.505 10.355 19.656 -1.0263 -0.4807 -0.5243 + 56THR HG2274551 6.472 10.490 19.770 -1.6116 -0.1256 2.5812 + 56THR HG2374552 6.337 10.424 19.679 0.4001 1.3761 0.7245 + 56THR C74553 6.465 10.231 20.068 0.8664 0.1561 0.0083 + 56THR O74554 6.463 10.300 20.171 0.3758 0.1753 0.3297 + 57ILE N74555 6.444 10.099 20.089 0.4865 -0.4456 -0.0022 + 57ILE HN74556 6.449 10.040 20.008 1.1129 0.3287 -0.5389 + 57ILE CA74557 6.414 10.034 20.219 0.2691 -0.0820 -0.4881 + 57ILE HA74558 6.327 10.083 20.261 1.1557 1.5887 -0.4816 + 57ILE CB74559 6.363 9.894 20.215 0.1073 -0.2128 0.7445 + 57ILE HB74560 6.449 9.831 20.183 0.7527 0.7784 0.4602 + 57ILE CG274561 6.322 9.832 20.356 -0.0647 0.0915 -0.1281 + 57ILE HG2174562 6.240 9.880 20.414 -0.1149 -0.9113 0.6714 + 57ILE HG2274563 6.413 9.824 20.419 1.4715 0.5570 -2.2083 + 57ILE HG2374564 6.281 9.731 20.338 -1.3266 0.8657 -1.8789 + 57ILE CG174565 6.241 9.877 20.113 0.6076 0.1041 -0.4099 + 57ILE HG1174566 6.249 9.768 20.094 1.5906 0.0709 0.0950 + 57ILE HG1274567 6.261 9.947 20.030 0.7209 1.0602 0.4096 + 57ILE CD74568 6.102 9.912 20.181 -0.3525 -0.5341 0.1903 + 57ILE HD174569 6.023 9.911 20.102 -1.7429 -0.3054 1.5365 + 57ILE HD274570 6.106 10.000 20.249 0.0822 0.4581 -1.0675 + 57ILE HD374571 6.079 9.827 20.248 1.2170 1.7808 4.0163 + 57ILE C74572 6.523 10.052 20.317 -0.0454 -0.3294 -0.5141 + 57ILE O74573 6.501 10.086 20.435 0.0453 -0.2901 -0.6935 + 58GLN N74574 6.648 10.045 20.274 0.0329 -0.0101 -0.3951 + 58GLN HN74575 6.664 10.011 20.182 -3.6485 0.3787 -1.3029 + 58GLN CA74576 6.769 10.071 20.357 -0.1647 -0.0357 -0.3657 + 58GLN HA74577 6.746 10.048 20.460 1.3350 0.7016 0.1481 + 58GLN CB74578 6.891 9.983 20.319 -0.3855 0.2974 -0.3863 + 58GLN HB174579 6.979 9.999 20.385 -1.8139 2.3383 1.1213 + 58GLN HB274580 6.909 10.005 20.211 -3.7781 2.4670 -0.6677 + 58GLN CG74581 6.866 9.830 20.335 -0.0608 0.5417 -0.3226 + 58GLN HG174582 6.957 9.769 20.318 -0.8482 -0.7475 -0.0529 + 58GLN HG274583 6.802 9.797 20.250 -0.9813 3.6506 -0.9743 + 58GLN CD74584 6.798 9.799 20.470 0.3452 0.7406 -0.7587 + 58GLN OE174585 6.867 9.804 20.575 -1.1607 0.1066 0.5060 + 58GLN NE274586 6.672 9.768 20.473 0.6320 0.8370 0.0835 + 58GLN HE2174587 6.623 9.755 20.559 -2.7753 -0.0791 -1.8230 + 58GLN HE2274588 6.619 9.747 20.391 0.3232 1.2571 0.1721 + 58GLN C74589 6.816 10.213 20.381 -0.0731 0.5001 -0.0653 + 58GLN O74590 6.930 10.240 20.418 -0.4571 -0.3295 -0.1152 + 59THR N74591 6.730 10.306 20.346 0.4438 -0.0557 -0.0834 + 59THR HN74592 6.642 10.269 20.316 0.4170 -0.6284 0.6675 + 59THR CA74593 6.740 10.454 20.355 0.7579 0.8636 0.1815 + 59THR HA74594 6.651 10.488 20.303 1.2075 -0.4570 -1.5125 + 59THR CB74595 6.712 10.501 20.488 -0.2495 -0.0094 -0.5506 + 59THR HB74596 6.719 10.612 20.486 -0.9936 0.0293 -1.4693 + 59THR OG174597 6.802 10.445 20.585 -0.1070 0.4425 -0.0491 + 59THR HG174598 6.889 10.470 20.553 0.4199 -1.5818 -0.3277 + 59THR CG274599 6.572 10.460 20.522 0.1242 -0.0614 -0.0562 + 59THR HG2174600 6.548 10.497 20.624 0.8595 -2.0683 0.8994 + 59THR HG2274601 6.564 10.349 20.513 1.8746 -0.1024 -1.9226 + 59THR HG2374602 6.494 10.495 20.450 -0.0881 1.1291 0.7283 + 59THR C74603 6.849 10.512 20.286 0.1761 0.2953 -0.7119 + 59THR O74604 6.885 10.627 20.322 0.0588 0.2186 0.3666 + 60GLY N74605 6.898 10.447 20.179 0.0297 1.2525 0.1318 + 60GLY HN74606 6.866 10.354 20.158 0.7513 1.1946 -0.7474 + 60GLY CA74607 7.020 10.488 20.122 0.5065 -0.2689 0.9033 + 60GLY HA174608 7.072 10.396 20.096 0.1609 -0.5891 1.3198 + 60GLY HA274609 7.061 10.571 20.177 -2.2344 1.3125 0.7529 + 60GLY C74610 6.985 10.567 20.000 0.1174 0.0839 -0.3027 + 60GLY O74611 7.061 10.638 19.944 0.5699 0.3739 0.0450 + 61THR N74612 6.859 10.555 19.950 0.3506 0.1965 0.3195 + 61THR HN74613 6.798 10.484 19.984 0.7350 0.4011 1.4899 + 61THR CA74614 6.798 10.624 19.838 -0.0354 -0.0494 0.0337 + 61THR HA74615 6.858 10.713 19.830 -2.4192 1.7756 1.2811 + 61THR CB74616 6.788 10.549 19.698 0.1850 -0.3195 0.0647 + 61THR HB74617 6.752 10.446 19.716 -1.1933 0.0380 -0.4828 + 61THR OG174618 6.915 10.539 19.640 0.2901 0.5928 -0.2216 + 61THR HG174619 6.945 10.458 19.683 -0.4712 0.8061 0.7565 + 61THR CG274620 6.700 10.619 19.597 -0.2698 -0.2777 -0.2391 + 61THR HG2174621 6.680 10.558 19.507 0.5819 -0.5104 -0.2721 + 61THR HG2274622 6.745 10.711 19.554 0.3390 -2.0015 -3.5899 + 61THR HG2374623 6.602 10.641 19.646 0.9172 0.5767 1.8690 + 61THR C74624 6.670 10.673 19.892 -0.5949 -0.4589 -0.4474 + 61THR O74625 6.586 10.597 19.948 0.1091 0.2006 -0.1927 + 62ASN N74626 6.646 10.806 19.886 -0.0662 0.0136 0.4531 + 62ASN HN74627 6.707 10.871 19.842 1.2529 -0.5471 1.3904 + 62ASN CA74628 6.516 10.867 19.925 -0.1421 -0.5984 0.0923 + 62ASN HA74629 6.452 10.789 19.961 -0.2331 -1.2095 -1.3165 + 62ASN CB74630 6.543 10.958 20.044 -0.7294 0.2763 -0.1158 + 62ASN HB174631 6.607 11.046 20.023 -0.9756 0.7988 1.2284 + 62ASN HB274632 6.598 10.904 20.124 -0.5197 2.3245 1.1944 + 62ASN CG74633 6.424 11.024 20.100 0.0054 0.4568 0.0514 + 62ASN OD174634 6.412 11.150 20.110 0.0743 0.0232 0.9437 + 62ASN ND274635 6.326 10.947 20.151 0.5231 0.2472 -0.0728 + 62ASN HD2174636 6.238 10.987 20.173 1.0112 1.2170 0.1788 + 62ASN HD2274637 6.336 10.847 20.157 -0.4313 0.1029 -0.7016 + 62ASN C74638 6.453 10.942 19.806 -0.4402 0.1434 0.2239 + 62ASN O74639 6.527 11.027 19.754 0.1991 0.0874 -0.1052 + 63MET N74640 6.333 10.902 19.766 0.1274 -0.3495 0.4549 + 63MET HN74641 6.300 10.811 19.788 1.7139 -1.6215 -1.9742 + 63MET CA74642 6.256 10.977 19.658 -0.6064 -0.4889 -0.9431 + 63MET HA74643 6.329 11.044 19.614 2.3194 -0.4988 3.2312 + 63MET CB74644 6.217 10.872 19.552 -0.0387 0.2198 0.1432 + 63MET HB174645 6.156 10.927 19.477 -2.8114 -0.7317 1.5391 + 63MET HB274646 6.154 10.801 19.610 0.5969 1.8647 3.0370 + 63MET CG74647 6.327 10.794 19.481 -0.7197 0.3586 -0.3452 + 63MET HG174648 6.284 10.720 19.411 -0.1286 -1.3665 1.0655 + 63MET HG274649 6.374 10.737 19.563 -1.0414 0.4651 -0.0823 + 63MET SD74650 6.458 10.887 19.396 0.3988 0.4269 -0.3320 + 63MET CE74651 6.536 10.765 19.295 -0.2046 0.9070 -0.0409 + 63MET HE174652 6.586 10.688 19.358 0.2631 0.5593 -0.8317 + 63MET HE274653 6.614 10.818 19.235 -1.1791 0.7488 -1.4956 + 63MET HE374654 6.470 10.714 19.223 -0.6722 1.1483 0.2088 + 63MET C74655 6.149 11.072 19.716 -1.0325 -0.0607 0.4635 + 63MET O74656 6.188 11.186 19.736 -0.0404 -0.2459 -0.3808 + 64PRO N74657 6.024 11.038 19.747 -0.0876 -0.0153 0.3614 + 64PRO CD74658 5.935 11.139 19.804 0.3990 0.1308 -0.1859 + 64PRO HD174659 5.892 11.194 19.718 0.2769 2.9180 1.5395 + 64PRO HD274660 5.977 11.219 19.868 -3.8874 1.0974 1.8228 + 64PRO CA74661 5.974 10.901 19.783 -0.5124 0.7440 0.1326 + 64PRO HA74662 6.058 10.834 19.792 0.0602 0.8980 -2.9591 + 64PRO CB74663 5.903 10.930 19.915 0.2416 0.0072 -1.1592 + 64PRO HB174664 5.983 10.929 19.992 -2.7008 0.1009 2.1426 + 64PRO HB274665 5.832 10.851 19.946 1.1934 -0.6431 -0.5726 + 64PRO CG74666 5.841 11.068 19.906 0.1371 0.4036 -0.6557 + 64PRO HG174667 5.740 11.070 19.859 0.2938 2.6565 -1.0068 + 64PRO HG274668 5.823 11.112 20.006 2.7835 0.9645 -0.3566 + 64PRO C74669 5.884 10.839 19.671 -0.6846 -0.4849 0.0121 + 64PRO O74670 5.891 10.719 19.658 0.1421 0.1710 -0.4228 + 65ASN N74671 5.810 10.919 19.590 0.1344 0.6664 -0.0420 + 65ASN HN74672 5.805 11.019 19.590 -0.5879 0.6397 0.8582 + 65ASN CA74673 5.745 10.856 19.476 -1.1172 0.2132 -0.1410 + 65ASN HA74674 5.766 10.750 19.484 2.8696 0.9605 2.7689 + 65ASN CB74675 5.594 10.875 19.462 0.5616 -0.3769 0.6066 + 65ASN HB174676 5.551 10.820 19.376 3.3753 -0.7556 -0.6761 + 65ASN HB274677 5.559 10.979 19.443 -0.3428 -0.5710 1.1079 + 65ASN CG74678 5.523 10.834 19.588 -0.6397 -0.6385 -0.3894 + 65ASN OD174679 5.486 10.717 19.599 -0.5966 1.2590 -0.3376 + 65ASN ND274680 5.504 10.926 19.682 0.1388 -0.0020 -0.4442 + 65ASN HD2174681 5.445 10.900 19.758 -2.7193 2.2967 -1.7131 + 65ASN HD2274682 5.513 11.023 19.659 -1.0611 0.5362 1.1502 + 65ASN C74683 5.811 10.901 19.339 -0.2010 0.1666 0.5013 + 65ASN O74684 5.903 10.980 19.326 0.3300 0.0905 -0.1133 + 66LEU N74685 5.756 10.845 19.224 0.4547 -0.1011 -0.5469 + 66LEU HN74686 5.704 10.762 19.241 0.0323 0.6864 2.4131 + 66LEU CA74687 5.772 10.886 19.084 0.6618 0.1902 -0.9453 + 66LEU HA74688 5.714 10.816 19.026 1.0939 -1.5739 0.6401 + 66LEU CB74689 5.732 11.036 19.078 -0.0020 0.4113 0.2903 + 66LEU HB174690 5.807 11.106 19.121 0.9588 -0.3343 -0.1401 + 66LEU HB274691 5.638 11.044 19.137 -0.4649 -1.3907 -0.1225 + 66LEU CG74692 5.720 11.092 18.936 0.0351 -0.2587 0.2096 + 66LEU HG74693 5.811 11.067 18.877 -0.0167 0.2228 -0.0774 + 66LEU CD174694 5.590 11.032 18.874 0.1214 0.0465 0.0118 + 66LEU HD1174695 5.561 11.076 18.776 -1.0520 0.4380 0.5184 + 66LEU HD1274696 5.516 11.052 18.954 0.4759 -3.1832 1.2787 + 66LEU HD1374697 5.589 10.922 18.856 1.4032 -0.0696 0.5457 + 66LEU CD274698 5.713 11.247 18.939 0.2948 -0.5900 -0.4447 + 66LEU HD2174699 5.677 11.276 18.838 -0.4223 -1.5664 -0.4809 + 66LEU HD2274700 5.810 11.296 18.963 -0.2119 0.2783 -0.1344 + 66LEU HD2374701 5.641 11.266 19.022 1.5253 0.8696 0.3404 + 66LEU C74702 5.912 10.851 19.036 -0.5011 0.1812 0.0162 + 66LEU O74703 5.922 10.770 18.944 -0.4396 0.0260 0.6927 + 67ILE N74704 6.023 10.905 19.087 -0.0169 -0.2644 -0.2589 + 67ILE HN74705 6.004 10.964 19.165 -1.3132 -0.4126 -0.4414 + 67ILE CA74706 6.157 10.903 19.031 0.5490 0.5817 0.2612 + 67ILE HA74707 6.157 10.930 18.926 -1.3583 0.2917 0.1385 + 67ILE CB74708 6.251 10.994 19.097 0.7875 0.0903 -0.3418 + 67ILE HB74709 6.267 10.953 19.199 -0.3345 0.2273 -0.0992 + 67ILE CG274710 6.391 11.015 19.036 0.2711 -0.1137 0.3049 + 67ILE HG2174711 6.442 10.917 19.023 1.2697 -0.3838 4.6525 + 67ILE HG2274712 6.459 11.068 19.106 0.5731 1.1491 -0.9074 + 67ILE HG2374713 6.402 11.050 18.931 1.3776 -0.8794 0.1365 + 67ILE CG174714 6.188 11.134 19.111 -0.2339 0.3126 -1.0274 + 67ILE HG1174715 6.265 11.203 19.152 -0.0435 -0.3987 -0.1368 + 67ILE HG1274716 6.108 11.122 19.188 0.9312 -3.2329 -0.1366 + 67ILE CD74717 6.127 11.196 18.987 -0.1272 -0.4829 -0.4279 + 67ILE HD174718 6.083 11.296 19.007 0.9632 0.4189 -2.2250 + 67ILE HD274719 6.040 11.137 18.952 -0.8921 -0.0659 0.7360 + 67ILE HD374720 6.199 11.206 18.903 -0.8781 -1.7091 -1.2505 + 67ILE C74721 6.208 10.759 19.022 -0.1491 0.2882 0.5039 + 67ILE O74722 6.276 10.721 18.926 0.3308 0.6373 -0.3739 + 68LEU N74723 6.181 10.680 19.121 0.0847 -0.0780 -0.6715 + 68LEU HN74724 6.135 10.718 19.200 1.3409 -0.0452 0.0666 + 68LEU CA74725 6.207 10.535 19.119 0.4521 0.0019 -0.3945 + 68LEU HA74726 6.313 10.515 19.124 0.7769 1.2544 -1.5320 + 68LEU CB74727 6.163 10.469 19.254 -0.5677 0.1114 -0.2769 + 68LEU HB174728 6.230 10.511 19.332 -0.8294 -0.6158 0.3589 + 68LEU HB274729 6.183 10.360 19.247 -0.9537 -0.0012 0.2895 + 68LEU CG74730 6.012 10.482 19.303 -0.3331 -0.3684 -0.4413 + 68LEU HG74731 5.968 10.577 19.264 0.9607 0.3550 -0.2040 + 68LEU CD174732 5.923 10.364 19.265 0.6669 -0.2223 0.5162 + 68LEU HD1174733 5.912 10.346 19.156 1.7016 -1.6108 0.6167 + 68LEU HD1274734 5.823 10.366 19.314 0.2852 -1.0232 -0.2125 + 68LEU HD1374735 5.969 10.269 19.299 -0.2231 -0.7359 0.3084 + 68LEU CD274736 6.007 10.509 19.453 0.6073 -0.1031 -0.0153 + 68LEU HD2174737 6.066 10.600 19.476 1.7279 0.0550 -3.0603 + 68LEU HD2274738 6.048 10.420 19.505 -2.9368 -0.9570 1.6276 + 68LEU HD2374739 5.899 10.518 19.478 -0.1415 1.2391 -3.1446 + 68LEU C74740 6.138 10.467 19.003 0.2557 -1.0115 0.2144 + 68LEU O74741 6.207 10.391 18.937 -0.4262 0.0787 0.3281 + 69SER N74742 6.007 10.498 18.981 0.7607 0.8665 -0.5540 + 69SER HN74743 5.960 10.570 19.030 1.1584 1.1252 -0.5440 + 69SER CA74744 5.932 10.448 18.868 0.1920 0.4410 1.0492 + 69SER HA74745 5.955 10.343 18.875 1.5054 0.7317 1.3259 + 69SER CB74746 5.786 10.485 18.880 -0.8365 -0.2517 -0.3405 + 69SER HB174747 5.732 10.423 18.805 0.6772 -3.1790 0.8114 + 69SER HB274748 5.766 10.594 18.876 -0.3479 -0.1242 0.5399 + 69SER OG74749 5.724 10.448 19.006 -0.2538 -0.2489 0.2074 + 69SER HG174750 5.737 10.353 19.007 2.4000 0.0155 1.7893 + 69SER C74751 5.977 10.492 18.732 -0.2893 0.3852 -0.4775 + 69SER O74752 5.992 10.411 18.637 0.5820 0.0991 0.3369 + 70THR N74753 6.011 10.629 18.725 0.0344 0.9922 0.0498 + 70THR HN74754 6.005 10.688 18.805 1.4461 0.6625 0.4251 + 70THR CA74755 6.063 10.689 18.603 0.7687 -0.2344 0.1056 + 70THR HA74756 5.997 10.660 18.522 -0.1782 -0.3335 0.8870 + 70THR CB74757 6.092 10.841 18.616 -0.3029 0.7432 -0.0438 + 70THR HB74758 6.143 10.865 18.712 0.5791 -0.6236 -0.1397 + 70THR OG174759 5.976 10.913 18.606 0.3690 0.1187 -0.1992 + 70THR HG174760 5.915 10.877 18.672 0.9102 -2.3520 -0.9358 + 70THR CG274761 6.180 10.896 18.504 0.1359 0.5402 -0.3159 + 70THR HG2174762 6.184 11.006 18.510 -0.6276 0.5797 -0.4499 + 70THR HG2274763 6.131 10.867 18.408 1.7530 0.2139 -1.0777 + 70THR HG2374764 6.286 10.862 18.502 0.2244 0.8138 -0.2002 + 70THR C74765 6.196 10.626 18.570 -0.1877 -0.0878 0.9245 + 70THR O74766 6.219 10.594 18.454 0.0089 0.4535 -0.0839 + 71LEU N74767 6.289 10.603 18.670 0.3046 0.1477 0.5529 + 71LEU HN74768 6.271 10.640 18.761 0.7487 -2.3517 1.7379 + 71LEU CA74769 6.414 10.533 18.644 -0.9818 -0.2515 0.0314 + 71LEU HA74770 6.462 10.582 18.561 -0.0089 0.3283 0.9104 + 71LEU CB74771 6.507 10.540 18.766 -0.6105 -0.5534 -0.1167 + 71LEU HB174772 6.456 10.504 18.858 -0.3951 1.2777 0.7603 + 71LEU HB274773 6.518 10.650 18.781 0.6910 -0.3626 -2.1225 + 71LEU CG74774 6.642 10.466 18.769 0.5779 0.4527 0.2320 + 71LEU HG74775 6.627 10.361 18.737 -1.9769 0.9375 -0.4090 + 71LEU CD174776 6.745 10.532 18.670 0.2689 0.3766 -0.6705 + 71LEU HD1174777 6.836 10.471 18.650 1.2381 1.2523 0.8679 + 71LEU HD1274778 6.788 10.626 18.710 1.1221 -0.4472 0.4369 + 71LEU HD1374779 6.689 10.545 18.575 -4.0477 0.1787 1.6284 + 71LEU CD274780 6.693 10.466 18.903 -0.4078 0.2205 -0.0293 + 71LEU HD2174781 6.694 10.563 18.957 2.1943 0.1618 0.1470 + 71LEU HD2274782 6.799 10.434 18.913 -0.3617 0.5417 0.5979 + 71LEU HD2374783 6.625 10.407 18.968 -0.9846 0.3723 -0.4874 + 71LEU C74784 6.406 10.390 18.591 -0.4003 0.0416 -0.6900 + 71LEU O74785 6.477 10.357 18.497 -0.3164 -0.7114 -0.2347 + 72VAL N74786 6.314 10.306 18.643 -0.6669 0.3786 -0.3943 + 72VAL HN74787 6.252 10.343 18.711 -0.0456 -2.0912 1.6837 + 72VAL CA74788 6.293 10.174 18.582 0.2884 -0.0586 -0.1298 + 72VAL HA74789 6.386 10.120 18.593 1.4593 1.9498 0.3016 + 72VAL CB74790 6.180 10.119 18.668 0.2148 0.1390 0.7787 + 72VAL HB74791 6.108 10.202 18.686 1.0535 1.7753 -2.5103 + 72VAL CG174792 6.099 10.001 18.606 -0.5143 1.2569 -0.2459 + 72VAL HG1174793 6.157 9.912 18.573 -1.3237 0.2978 0.8308 + 72VAL HG1274794 6.023 10.034 18.531 -2.0015 2.3813 1.6524 + 72VAL HG1374795 6.035 9.961 18.687 3.0409 0.0560 2.1664 + 72VAL CG274796 6.252 10.072 18.801 -0.3652 -0.4902 0.1219 + 72VAL HG2174797 6.331 9.997 18.779 0.3879 0.4626 -0.4838 + 72VAL HG2274798 6.192 10.048 18.891 0.3063 0.5416 0.8647 + 72VAL HG2374799 6.302 10.165 18.836 -2.5060 0.2739 1.3287 + 72VAL C74800 6.248 10.190 18.437 0.3196 -0.0323 -0.6564 + 72VAL O74801 6.284 10.115 18.351 -0.1134 -0.1464 0.0267 + 73ALA N74802 6.165 10.296 18.406 0.4175 0.4128 -0.1112 + 73ALA HN74803 6.133 10.357 18.478 -0.8594 -0.6441 0.2425 + 73ALA CA74804 6.128 10.318 18.257 0.3000 -0.5254 -0.2326 + 73ALA HA74805 6.099 10.221 18.219 -0.1475 0.3131 -2.1720 + 73ALA CB74806 6.011 10.419 18.236 0.3364 -0.4705 0.2231 + 73ALA HB174807 5.998 10.441 18.128 0.0104 -0.3951 0.2785 + 73ALA HB274808 6.049 10.516 18.275 -0.3458 0.1909 -0.7233 + 73ALA HB374809 5.909 10.391 18.268 0.2157 -0.1710 0.1058 + 73ALA C74810 6.247 10.350 18.168 1.2341 -0.3160 0.7450 + 73ALA O74811 6.268 10.289 18.064 -0.3602 -0.1577 0.2372 + 74ILE N74812 6.336 10.442 18.220 0.5561 0.3478 -0.0078 + 74ILE HN74813 6.308 10.488 18.304 -0.5589 -0.6839 0.2186 + 74ILE CA74814 6.461 10.470 18.149 0.4320 -0.1807 0.3021 + 74ILE HA74815 6.433 10.495 18.048 -0.0726 0.0248 0.4877 + 74ILE CB74816 6.537 10.579 18.220 -0.3952 0.4417 0.0713 + 74ILE HB74817 6.560 10.544 18.323 -0.7852 -0.4734 -0.1473 + 74ILE CG274818 6.674 10.607 18.142 0.0983 0.1665 0.1866 + 74ILE HG2174819 6.707 10.711 18.161 0.6165 0.6833 -2.8955 + 74ILE HG2274820 6.669 10.609 18.031 2.9684 -0.2406 -0.0214 + 74ILE HG2374821 6.756 10.536 18.166 -0.2871 -0.2652 0.2347 + 74ILE CG174822 6.462 10.716 18.243 0.2929 -0.3779 -0.2489 + 74ILE HG1174823 6.527 10.778 18.308 -0.1111 0.3425 -0.5214 + 74ILE HG1274824 6.368 10.698 18.301 1.4892 -2.6447 1.1203 + 74ILE CD74825 6.422 10.788 18.106 0.0940 -0.0184 -0.5805 + 74ILE HD174826 6.510 10.843 18.067 1.0212 -0.8121 0.3300 + 74ILE HD274827 6.348 10.868 18.127 0.1793 -0.0982 0.0529 + 74ILE HD374828 6.381 10.711 18.038 0.3561 -1.2135 0.5780 + 74ILE C74829 6.557 10.342 18.127 -0.4658 0.7777 -0.2165 + 74ILE O74830 6.603 10.306 18.015 -0.3435 0.1104 0.5051 + 75ILE N74831 6.579 10.256 18.231 -0.2313 0.3725 -0.2112 + 75ILE HN74832 6.548 10.274 18.324 0.5668 -1.9386 0.5898 + 75ILE CA74833 6.658 10.127 18.216 0.1936 -0.4451 0.0300 + 75ILE HA74834 6.751 10.154 18.168 0.1580 2.0174 1.1850 + 75ILE CB74835 6.688 10.070 18.351 -0.4091 -0.5559 -0.0168 + 75ILE HB74836 6.592 10.048 18.404 -0.4206 0.2964 0.3270 + 75ILE CG274837 6.756 9.934 18.343 0.0012 0.3929 0.4204 + 75ILE HG2174838 6.759 9.887 18.444 -0.3478 -0.9355 -0.1615 + 75ILE HG2274839 6.861 9.947 18.309 -0.3650 2.0626 -0.1700 + 75ILE HG2374840 6.713 9.856 18.277 1.0995 0.8637 -0.9074 + 75ILE CG174841 6.769 10.163 18.448 -0.5927 -1.0218 0.0132 + 75ILE HG1174842 6.724 10.264 18.446 0.6325 -0.4033 1.4779 + 75ILE HG1274843 6.869 10.180 18.403 -1.2195 0.5733 -0.8723 + 75ILE CD74844 6.773 10.104 18.589 -0.1421 -0.8061 0.1820 + 75ILE HD174845 6.820 10.004 18.588 1.1947 -0.2096 -0.4101 + 75ILE HD274846 6.669 10.107 18.628 -0.0938 0.8216 0.2643 + 75ILE HD374847 6.830 10.173 18.654 -0.9295 -1.5690 1.7187 + 75ILE C74848 6.588 10.031 18.112 -0.3645 0.2330 -0.2645 + 75ILE O74849 6.643 9.982 18.015 0.1813 0.0905 0.6784 + 76ILE N74850 6.461 10.027 18.116 -0.3709 -0.1537 -0.0842 + 76ILE HN74851 6.413 10.063 18.196 2.0230 1.0022 0.9223 + 76ILE CA74852 6.381 9.960 18.018 -0.3456 -0.1133 0.7577 + 76ILE HA74853 6.410 9.858 18.002 -1.1014 -0.1743 -0.3696 + 76ILE CB74854 6.236 9.952 18.051 0.5390 -1.1006 -0.5997 + 76ILE HB74855 6.203 10.040 18.110 -0.8219 -1.3036 -1.0121 + 76ILE CG274856 6.138 9.931 17.933 0.2219 0.7071 0.0064 + 76ILE HG2174857 6.180 9.846 17.874 0.5899 1.1750 -0.4154 + 76ILE HG2274858 6.131 10.022 17.869 2.7873 0.3329 -0.8994 + 76ILE HG2374859 6.037 9.892 17.958 0.9667 -0.6040 1.0926 + 76ILE CG174860 6.215 9.832 18.154 0.8126 0.2028 0.0717 + 76ILE HG1174861 6.302 9.849 18.221 0.1530 2.3555 0.4629 + 76ILE HG1274862 6.217 9.737 18.097 0.6241 -0.8983 1.8189 + 76ILE CD74863 6.082 9.837 18.236 -0.1216 0.0780 0.2489 + 76ILE HD174864 5.991 9.812 18.177 1.1420 -0.5628 -1.5283 + 76ILE HD274865 6.075 9.937 18.284 3.6372 0.5604 0.0955 + 76ILE HD374866 6.085 9.765 18.321 0.0194 -1.6928 -1.1903 + 76ILE C74867 6.400 10.023 17.874 0.1416 -1.0445 -0.7427 + 76ILE O74868 6.422 9.957 17.777 0.1417 0.0293 -0.3789 + 77THR N74869 6.392 10.159 17.863 -0.1285 0.0143 -0.2734 + 77THR HN74870 6.381 10.217 17.942 -2.0368 -0.2435 -0.3030 + 77THR CA74871 6.393 10.232 17.736 -0.3156 0.4859 -0.6380 + 77THR HA74872 6.323 10.186 17.669 1.0740 -1.4589 -0.8323 + 77THR CB74873 6.346 10.380 17.757 1.5739 -0.3537 1.1363 + 77THR HB74874 6.420 10.433 17.821 1.2166 -0.0360 1.2884 + 77THR OG174875 6.215 10.387 17.812 0.1488 -0.9321 -0.1098 + 77THR HG174876 6.216 10.335 17.892 2.3892 -0.7538 0.0370 + 77THR CG274877 6.323 10.449 17.618 -0.3364 -0.6247 0.2127 + 77THR HG2174878 6.419 10.457 17.563 -0.2394 -1.9276 0.1553 + 77THR HG2274879 6.284 10.552 17.628 2.2699 0.2949 1.8057 + 77THR HG2374880 6.254 10.392 17.552 1.2980 -2.4865 0.0219 + 77THR C74881 6.533 10.236 17.672 0.2463 -0.7508 0.3053 + 77THR O74882 6.542 10.232 17.551 0.4851 0.3380 0.3539 + 78ILE N74883 6.644 10.243 17.752 -0.5093 -0.6138 -0.3319 + 78ILE HN74884 6.624 10.253 17.849 -1.6020 -2.0828 -0.3767 + 78ILE CA74885 6.788 10.226 17.706 -0.6926 0.1999 -0.3454 + 78ILE HA74886 6.801 10.286 17.617 -1.0439 2.4509 1.0648 + 78ILE CB74887 6.882 10.286 17.813 -0.1763 0.6504 -0.5994 + 78ILE HB74888 6.830 10.379 17.846 -0.3467 0.4858 -0.3998 + 78ILE CG274889 6.911 10.186 17.932 -0.0309 0.1435 0.1555 + 78ILE HG2174890 6.941 10.240 18.024 0.2581 -0.6263 0.5230 + 78ILE HG2274891 6.988 10.110 17.905 -1.4883 -1.9993 1.7445 + 78ILE HG2374892 6.815 10.137 17.960 -0.8794 1.6299 -0.0242 + 78ILE CG174893 7.011 10.343 17.752 -0.1820 -0.5067 -0.5766 + 78ILE HG1174894 6.981 10.417 17.675 0.4764 1.4614 0.9970 + 78ILE HG1274895 7.062 10.254 17.708 -1.5072 -2.0050 0.7608 + 78ILE CD74896 7.101 10.424 17.850 0.9736 0.0200 0.5698 + 78ILE HD174897 7.137 10.360 17.933 1.4361 -0.8766 -0.3008 + 78ILE HD274898 7.049 10.516 17.884 0.7154 -0.5714 1.8256 + 78ILE HD374899 7.189 10.460 17.793 -0.7459 1.1495 -1.4976 + 78ILE C74900 6.815 10.087 17.653 -1.0507 -0.3785 -0.1314 + 78ILE O74901 6.877 10.059 17.553 0.2160 -0.0060 0.1276 + 79LEU N74902 6.756 9.984 17.724 0.0729 -0.6073 -0.3515 + 79LEU HN74903 6.691 10.004 17.797 -1.0088 -3.6192 -0.3493 + 79LEU CA74904 6.763 9.850 17.674 -0.0467 -0.3584 -0.0523 + 79LEU HA74905 6.865 9.826 17.648 0.4938 2.2436 -0.6677 + 79LEU CB74906 6.716 9.749 17.774 -0.2035 0.4780 -0.0648 + 79LEU HB174907 6.676 9.660 17.721 -0.2322 1.8011 -2.4039 + 79LEU HB274908 6.633 9.794 17.831 -2.9074 -4.1556 0.1508 + 79LEU CG74909 6.820 9.712 17.877 0.4218 0.5690 0.0531 + 79LEU HG74910 6.853 9.807 17.923 -0.1756 -0.7553 3.4802 + 79LEU CD174911 6.754 9.624 17.982 0.0350 0.4536 -0.9091 + 79LEU HD1174912 6.670 9.681 18.028 -0.8216 -1.0624 -0.5195 + 79LEU HD1274913 6.827 9.591 18.059 0.7005 4.1562 0.2686 + 79LEU HD1374914 6.705 9.541 17.927 -1.7883 -1.1301 2.7677 + 79LEU CD274915 6.951 9.643 17.828 0.1876 0.9341 -0.0480 + 79LEU HD2174916 7.017 9.717 17.777 -1.9635 3.1571 0.2151 + 79LEU HD2274917 6.937 9.561 17.754 0.2598 -0.3029 1.2709 + 79LEU HD2374918 7.002 9.606 17.919 -2.6651 -1.8205 0.6064 + 79LEU C74919 6.676 9.836 17.542 0.0593 -0.3755 -0.3308 + 79LEU O74920 6.724 9.771 17.452 -0.2186 0.3296 -0.4824 + 80LEU N74921 6.565 9.901 17.514 -0.0341 0.1055 -0.7564 + 80LEU HN74922 6.523 9.941 17.596 0.5089 1.2919 -1.0303 + 80LEU CA74923 6.505 9.921 17.378 0.1163 -0.2262 0.2728 + 80LEU HA74924 6.485 9.825 17.333 0.5068 0.4463 -1.4080 + 80LEU CB74925 6.368 9.995 17.380 -0.4469 -0.0123 -0.1289 + 80LEU HB174926 6.332 9.989 17.275 2.0279 -0.8131 -0.9992 + 80LEU HB274927 6.364 10.104 17.402 1.8997 -0.2086 1.6157 + 80LEU CG74928 6.266 9.915 17.465 -0.9879 0.1677 0.0045 + 80LEU HG74929 6.312 9.917 17.567 -0.2913 4.2331 -0.2221 + 80LEU CD174930 6.135 9.993 17.461 -0.0871 -0.5901 0.3295 + 80LEU HD1174931 6.155 10.086 17.518 -1.3596 0.3349 -0.6788 + 80LEU HD1274932 6.047 9.942 17.506 0.3439 -2.5981 -0.9814 + 80LEU HD1374933 6.095 10.003 17.358 -0.1686 1.7729 0.5258 + 80LEU CD274934 6.241 9.777 17.410 -0.9246 -0.1773 0.0248 + 80LEU HD2174935 6.326 9.708 17.429 -0.6273 0.4006 0.8579 + 80LEU HD2274936 6.214 9.773 17.302 0.0740 -0.9558 -0.2075 + 80LEU HD2374937 6.163 9.736 17.476 1.1903 -2.2817 1.3700 + 80LEU C74938 6.589 9.997 17.271 0.3374 -0.3855 0.4374 + 80LEU O74939 6.602 9.954 17.160 -0.3806 -0.2968 0.0028 + 81LEU N74940 6.660 10.104 17.314 0.0775 -0.8211 0.1801 + 81LEU HN74941 6.637 10.131 17.407 -0.2008 0.3260 -0.2019 + 81LEU CA74942 6.760 10.168 17.232 0.4150 0.1649 -0.4638 + 81LEU HA74943 6.700 10.188 17.144 -0.6467 -0.3915 0.1212 + 81LEU CB74944 6.815 10.300 17.298 -0.0547 -0.1236 -0.4268 + 81LEU HB174945 6.909 10.330 17.248 0.6303 0.7248 1.2818 + 81LEU HB274946 6.829 10.267 17.404 -0.9010 2.4481 0.5621 + 81LEU CG74947 6.708 10.410 17.300 -0.1884 -0.1884 -0.4448 + 81LEU HG74948 6.613 10.366 17.336 0.3306 0.2308 1.5473 + 81LEU CD174949 6.738 10.517 17.413 0.3768 -0.4732 0.1472 + 81LEU HD1174950 6.715 10.473 17.513 -0.0907 0.2194 0.3527 + 81LEU HD1274951 6.671 10.604 17.398 2.3290 1.0688 -0.0062 + 81LEU HD1374952 6.845 10.543 17.403 -0.0114 0.5542 -1.8362 + 81LEU CD274953 6.687 10.485 17.166 0.4291 1.2052 -0.9643 + 81LEU HD2174954 6.657 10.414 17.086 1.7378 -1.6042 0.8408 + 81LEU HD2274955 6.783 10.531 17.135 -0.8449 3.4268 -1.7974 + 81LEU HD2374956 6.616 10.569 17.177 -1.0490 -0.1215 0.0887 + 81LEU C74957 6.870 10.073 17.190 0.3049 -0.5191 -0.3675 + 81LEU O74958 6.923 10.080 17.079 0.1143 0.0022 -0.4345 + 82ALA N74959 6.917 9.985 17.282 -0.0369 0.5536 -0.8834 + 82ALA HN74960 6.892 10.003 17.377 -0.0130 0.2989 -0.8257 + 82ALA CA74961 7.009 9.879 17.245 -0.3972 0.0913 -0.0364 + 82ALA HA74962 7.084 9.917 17.177 0.0502 -2.4420 -1.0570 + 82ALA CB74963 7.068 9.806 17.372 0.3771 0.7987 0.1558 + 82ALA HB174964 6.986 9.807 17.446 -1.3388 -1.5750 -1.5534 + 82ALA HB274965 7.151 9.863 17.418 -1.1648 0.9151 3.0355 + 82ALA HB374966 7.093 9.700 17.347 -0.3368 0.9167 -1.1656 + 82ALA C74967 6.947 9.773 17.156 0.2278 -0.3192 -0.0316 + 82ALA O74968 7.009 9.719 17.062 -0.7288 -0.4731 -0.1859 + 83THR N74969 6.811 9.734 17.175 0.2001 -0.4361 0.1977 + 83THR HN74970 6.759 9.769 17.252 -0.6182 -0.4522 -0.3314 + 83THR CA74971 6.752 9.609 17.124 -0.2125 0.4910 -0.1139 + 83THR HA74972 6.831 9.559 17.070 -1.5325 0.7571 -2.4559 + 83THR CB74973 6.709 9.514 17.237 -0.3874 0.1034 0.1501 + 83THR HB74974 6.669 9.419 17.194 -1.4933 0.8929 -0.6112 + 83THR OG174975 6.615 9.574 17.320 0.8294 0.0708 0.3586 + 83THR HG174976 6.667 9.643 17.362 2.1160 -0.9950 0.5587 + 83THR CG274977 6.828 9.477 17.322 -0.0754 -0.1072 -0.0448 + 83THR HG2174978 6.889 9.558 17.367 1.7206 -2.0879 1.2809 + 83THR HG2274979 6.907 9.432 17.258 2.0006 2.3106 0.6752 + 83THR HG2374980 6.793 9.416 17.408 -1.6048 -0.5388 -0.9179 + 83THR C74981 6.654 9.617 17.012 1.4580 -0.7894 -0.2425 + 83THR O74982 6.616 9.513 16.956 -0.2328 0.1326 0.1355 + 84PHE N74983 6.624 9.739 16.958 0.1559 -0.5888 0.1387 + 84PHE HN74984 6.636 9.823 17.010 1.0482 -1.1290 0.8384 + 84PHE CA74985 6.562 9.744 16.828 -0.1481 0.2300 0.8927 + 84PHE HA74986 6.466 9.697 16.846 -0.1476 1.0455 3.5963 + 84PHE CB74987 6.520 9.892 16.793 0.9052 -0.3181 -0.2917 + 84PHE HB174988 6.500 9.910 16.685 -1.2319 0.4222 0.1729 + 84PHE HB274989 6.606 9.951 16.831 -0.7949 0.8273 2.0547 + 84PHE CG74990 6.395 9.950 16.870 -0.5480 -0.0303 0.0274 + 84PHE CD174991 6.338 9.898 16.985 0.0203 0.2287 -0.0241 + 84PHE HD174992 6.371 9.804 17.026 -0.5446 -0.7925 -1.8295 + 84PHE CE174993 6.216 9.946 17.034 -0.0912 -0.5693 -0.2040 + 84PHE HE174994 6.172 9.885 17.111 0.2308 0.8206 1.1412 + 84PHE CZ74995 6.148 10.055 16.974 -0.3169 0.0233 0.2618 + 84PHE HZ74996 6.065 10.101 17.026 0.8205 1.5971 0.7539 + 84PHE CD274997 6.329 10.065 16.820 0.3914 -0.6752 0.1506 + 84PHE HD274998 6.371 10.110 16.731 2.6971 -1.5681 0.7179 + 84PHE CE274999 6.211 10.119 16.869 0.1410 0.0039 -1.2682 + 84PHE HE275000 6.168 10.206 16.821 -0.7802 1.2850 1.5935 + 84PHE C75001 6.627 9.677 16.711 -0.1626 -0.2154 -0.9315 + 84PHE O75002 6.552 9.606 16.643 0.2275 -0.1032 -0.3303 + 85PRO N75003 6.764 9.697 16.680 0.3002 0.1891 -0.2901 + 85PRO CD75004 6.846 9.807 16.735 -0.0003 0.3806 -0.1265 + 85PRO HD175005 6.824 9.823 16.843 -2.8982 3.2139 -0.9707 + 85PRO HD275006 6.809 9.895 16.679 -2.4718 -0.5905 -0.1481 + 85PRO CA75007 6.827 9.637 16.563 -0.4079 -0.1432 -0.4218 + 85PRO HA75008 6.766 9.662 16.477 -1.1589 0.8057 0.3671 + 85PRO CB75009 6.962 9.706 16.552 0.8193 0.9208 0.5192 + 85PRO HB175010 6.944 9.794 16.486 -0.4456 1.4845 1.5795 + 85PRO HB275011 7.049 9.645 16.517 -0.5517 -0.7175 -0.1858 + 85PRO CG75012 6.985 9.774 16.687 0.5205 -0.1837 0.5738 + 85PRO HG175013 7.038 9.701 16.753 0.6103 -1.6799 -1.0732 + 85PRO HG275014 7.049 9.865 16.683 2.2531 -1.3811 -2.7985 + 85PRO C75015 6.843 9.487 16.577 1.1346 -0.0391 0.8223 + 85PRO O75016 6.795 9.422 16.487 0.4738 0.2998 -0.4176 + 86ILE N75017 6.904 9.428 16.683 -0.0665 -0.4588 -0.5334 + 86ILE HN75018 6.954 9.480 16.751 -0.7823 -0.1776 -0.2114 + 86ILE CA75019 6.942 9.291 16.683 -0.4637 -0.6234 0.1355 + 86ILE HA75020 6.970 9.263 16.583 1.0405 1.2279 -0.0249 + 86ILE CB75021 7.068 9.285 16.767 0.5753 -0.5536 0.6724 + 86ILE HB75022 7.139 9.364 16.733 -2.3586 2.0569 0.1598 + 86ILE CG275023 7.035 9.322 16.912 -0.1188 -0.4437 0.0747 + 86ILE HG2175024 7.134 9.328 16.962 -0.3827 0.6623 0.4893 + 86ILE HG2275025 6.978 9.238 16.955 -1.1990 -0.1740 -0.7855 + 86ILE HG2375026 6.980 9.417 16.928 -0.1899 -0.4883 0.0966 + 86ILE CG175027 7.144 9.148 16.758 0.2826 0.0001 0.7955 + 86ILE HG1175028 7.073 9.064 16.772 0.0236 0.1980 0.6609 + 86ILE HG1275029 7.215 9.140 16.844 1.3871 -1.9546 -0.2243 + 86ILE CD75030 7.217 9.120 16.622 -0.2748 0.4904 0.1797 + 86ILE HD175031 7.268 9.021 16.631 0.0553 0.7531 1.3656 + 86ILE HD275032 7.295 9.194 16.597 0.1232 -0.6321 -2.2240 + 86ILE HD375033 7.142 9.106 16.541 0.5932 0.8390 -0.6983 + 86ILE C75034 6.834 9.199 16.730 0.5071 0.0477 0.0082 + 86ILE O75035 6.847 9.077 16.712 0.4237 -0.2438 0.1463 + 87SER N75036 6.723 9.249 16.777 0.6893 0.0826 0.0445 + 87SER HN75037 6.722 9.345 16.804 -1.3157 -0.1768 1.0612 + 87SER CA75038 6.610 9.158 16.814 0.3286 0.3221 -0.5068 + 87SER HA75039 6.613 9.070 16.752 -0.2090 1.0896 -1.6675 + 87SER CB75040 6.634 9.114 16.966 0.0001 0.0983 0.3584 + 87SER HB175041 6.739 9.079 16.967 -0.4296 -1.2773 2.0059 + 87SER HB275042 6.568 9.029 16.993 1.8535 -1.8439 -0.9439 + 87SER OG75043 6.626 9.225 17.063 -0.3158 0.0456 -0.4403 + 87SER HG175044 6.562 9.199 17.130 -2.7151 0.2432 -2.5043 + 87SER C75045 6.469 9.209 16.795 0.3651 0.0271 0.0449 + 87SER O75046 6.379 9.128 16.768 -0.3577 -0.5732 -0.0274 + 88GLY N75047 6.443 9.341 16.804 -0.2900 0.2287 0.1553 + 88GLY HN75048 6.518 9.402 16.824 -1.3407 1.5208 0.2714 + 88GLY CA75049 6.317 9.411 16.786 0.5151 -0.2972 0.3340 + 88GLY HA175050 6.244 9.348 16.738 1.2331 0.0297 -1.2797 + 88GLY HA275051 6.345 9.494 16.722 1.8437 0.1737 1.4568 + 88GLY C75052 6.269 9.473 16.909 0.2429 -0.4191 0.4525 + 88GLY O75053 6.175 9.559 16.909 0.5867 -0.3287 0.0711 + 89GLY N75054 6.334 9.435 17.023 0.2655 -0.3318 -0.0362 + 89GLY HN75055 6.414 9.378 17.007 0.3151 0.2893 -2.4049 + 89GLY CA75056 6.313 9.473 17.163 -0.0012 0.4313 0.3622 + 89GLY HA175057 6.323 9.580 17.172 2.8575 0.0769 3.1839 + 89GLY HA275058 6.395 9.425 17.215 0.4035 -2.0447 -2.3016 + 89GLY C75059 6.188 9.422 17.225 0.3360 0.3270 -0.2044 + 89GLY O75060 6.078 9.489 17.232 0.2549 -0.5362 0.2614 + 90HSD N75061 6.194 9.303 17.282 -0.1408 0.0705 -0.6245 + 90HSD HN75062 6.281 9.257 17.298 -0.8555 -0.5734 1.8667 + 90HSD CA75063 6.066 9.247 17.343 -0.0701 0.6229 0.3193 + 90HSD HA75064 5.986 9.290 17.285 -0.5692 -1.3188 -0.4917 + 90HSD CB75065 6.055 9.090 17.333 0.0641 -0.3235 0.2970 + 90HSD HB175066 5.955 9.069 17.377 0.1567 2.6685 2.2067 + 90HSD HB275067 6.133 9.034 17.389 -0.2083 -0.1148 0.9007 + 90HSD ND175068 6.184 9.044 17.123 0.3341 0.3269 0.1378 + 90HSD HD175069 6.277 9.058 17.158 -0.0133 -0.7383 1.5721 + 90HSD CG75070 6.061 9.048 17.191 -0.2291 -0.2723 0.2218 + 90HSD CE175071 6.158 9.019 16.990 -0.4518 -1.2108 -0.9125 + 90HSD HE175072 6.225 9.020 16.904 -0.7730 0.2393 -1.1677 + 90HSD NE275073 6.027 9.017 16.967 0.3956 0.6668 0.2092 + 90HSD CD275074 5.966 9.021 17.095 -0.7078 0.1569 -0.4358 + 90HSD HD275075 5.858 9.025 17.102 -0.7154 -0.9431 0.3064 + 90HSD C75076 6.052 9.292 17.496 -0.0651 0.4528 -0.4461 + 90HSD O75077 5.952 9.357 17.533 -0.8105 0.4002 -0.1093 + 91ILE N75078 6.152 9.256 17.582 -0.1508 0.0835 -0.9167 + 91ILE HN75079 6.232 9.210 17.545 -0.3358 -1.6445 0.6901 + 91ILE CA75080 6.174 9.310 17.715 -0.0543 -0.6307 -0.3093 + 91ILE HA75081 6.268 9.269 17.750 0.4466 0.9057 0.1896 + 91ILE CB75082 6.210 9.461 17.715 -0.4543 -0.8386 0.1004 + 91ILE HB75083 6.273 9.487 17.629 -1.2235 -0.8967 -0.4932 + 91ILE CG275084 6.091 9.557 17.714 -0.4083 0.5188 0.3467 + 91ILE HG2175085 6.018 9.541 17.796 0.4808 0.5121 1.1649 + 91ILE HG2275086 6.046 9.550 17.613 -0.1940 -0.0999 0.2854 + 91ILE HG2375087 6.135 9.658 17.726 1.4008 -0.2326 0.5167 + 91ILE CG175088 6.299 9.490 17.838 -0.2157 -0.2571 -0.0567 + 91ILE HG1175089 6.368 9.404 17.852 1.8266 1.4285 0.6825 + 91ILE HG1275090 6.223 9.502 17.919 0.5714 -0.4077 0.7129 + 91ILE CD75091 6.400 9.613 17.831 0.0646 0.8277 -0.1144 + 91ILE HD175092 6.340 9.705 17.847 -0.0256 0.8661 -0.6582 + 91ILE HD275093 6.443 9.624 17.729 -0.5509 0.4074 -0.4249 + 91ILE HD375094 6.484 9.596 17.902 0.2369 -0.5598 -0.6235 + 91ILE C75095 6.087 9.253 17.826 -0.4533 -0.5341 0.1132 + 91ILE O75096 6.137 9.234 17.937 -0.0072 0.5467 0.7114 + 92ASN N75097 5.961 9.229 17.791 -0.2671 0.1889 0.6597 + 92ASN HN75098 5.953 9.243 17.693 2.5884 -0.4161 0.2293 + 92ASN CA75099 5.855 9.192 17.874 0.4165 0.0271 0.0860 + 92ASN HA75100 5.885 9.155 17.971 0.7438 1.1038 0.4110 + 92ASN CB75101 5.772 9.317 17.908 -0.3073 -0.3213 0.5327 + 92ASN HB175102 5.756 9.375 17.815 0.5508 0.9611 1.1428 + 92ASN HB275103 5.841 9.373 17.975 0.7694 -1.0154 0.0484 + 92ASN CG75104 5.646 9.290 17.981 -0.4168 -0.4757 0.2847 + 92ASN OD175105 5.573 9.192 17.963 0.0974 -0.1657 1.0671 + 92ASN ND275106 5.611 9.392 18.068 -0.5526 -0.1740 -0.2961 + 92ASN HD2175107 5.527 9.377 18.119 -0.2962 -0.2787 0.1060 + 92ASN HD2275108 5.678 9.463 18.088 -1.2046 0.9532 -1.9476 + 92ASN C75109 5.775 9.080 17.802 0.0900 0.2341 -0.7045 + 92ASN O75110 5.755 9.087 17.678 -0.1582 0.5602 0.4236 + 93PRO N75111 5.727 8.971 17.864 -0.1873 -0.4853 0.3959 + 93PRO CD75112 5.778 8.930 18.000 0.5221 -0.5794 0.4480 + 93PRO HD175113 5.714 8.969 18.082 0.9682 -1.9425 1.4866 + 93PRO HD275114 5.883 8.959 18.018 0.1902 -0.2129 1.8798 + 93PRO CA75115 5.684 8.850 17.789 -0.1558 -0.4952 -0.4106 + 93PRO HA75116 5.766 8.823 17.725 0.4458 -0.2038 0.2301 + 93PRO CB75117 5.659 8.750 17.898 0.4168 0.8124 0.5507 + 93PRO HB175118 5.680 8.647 17.864 -1.9996 -0.0880 1.6103 + 93PRO HB275119 5.557 8.759 17.939 -0.0731 1.4672 -0.7625 + 93PRO CG75120 5.770 8.779 17.997 0.2688 0.5125 -0.3383 + 93PRO HG175121 5.746 8.720 18.087 -0.4203 -2.3322 -2.2423 + 93PRO HG275122 5.867 8.741 17.958 0.3898 0.4092 0.0594 + 93PRO C75123 5.554 8.872 17.710 0.6498 0.5213 0.1950 + 93PRO O75124 5.527 8.793 17.617 -0.1563 0.0005 0.6085 + 94ILE N75125 5.474 8.976 17.740 0.4251 -0.2661 -0.0841 + 94ILE HN75126 5.508 9.032 17.815 0.4500 0.3511 -0.5498 + 94ILE CA75127 5.347 9.004 17.672 -0.2420 -0.0461 -0.3977 + 94ILE HA75128 5.281 8.919 17.681 -2.5899 1.4774 -2.0745 + 94ILE CB75129 5.275 9.118 17.755 0.3399 0.3771 0.5057 + 94ILE HB75130 5.342 9.207 17.755 -0.4599 1.0478 -1.4714 + 94ILE CG275131 5.148 9.160 17.672 0.1892 -0.3320 0.6982 + 94ILE HG2175132 5.175 9.206 17.574 -0.7156 -0.1820 0.5074 + 94ILE HG2275133 5.075 9.224 17.726 -1.3589 0.2134 -1.8425 + 94ILE HG2375134 5.088 9.070 17.645 -1.2572 0.5558 0.8574 + 94ILE CG175135 5.251 9.077 17.897 -0.1853 -0.1891 0.4068 + 94ILE HG1175136 5.343 9.059 17.955 0.1288 2.5226 0.9075 + 94ILE HG1275137 5.195 8.981 17.896 -3.0444 1.3527 -0.8701 + 94ILE CD75138 5.166 9.161 17.987 0.5234 -0.0095 0.2623 + 94ILE HD175139 5.183 9.138 18.094 -0.2753 0.8308 0.5810 + 94ILE HD275140 5.061 9.147 17.953 0.3139 1.3111 0.2977 + 94ILE HD375141 5.200 9.266 17.976 0.4387 -0.0441 -0.4111 + 94ILE C75142 5.360 9.033 17.529 -0.2773 -0.3884 0.4543 + 94ILE O75143 5.283 8.986 17.448 -0.3366 0.3300 0.0641 + 95ILE N75144 5.471 9.098 17.494 0.1815 0.3045 0.0617 + 95ILE HN75145 5.534 9.126 17.566 -1.6644 -1.6415 2.6600 + 95ILE CA75146 5.511 9.131 17.356 -0.6621 -0.2501 -0.9985 + 95ILE HA75147 5.426 9.176 17.308 1.1106 4.6921 -0.0762 + 95ILE CB75148 5.626 9.241 17.369 -0.0148 -0.7279 -0.6033 + 95ILE HB75149 5.704 9.192 17.431 -1.0447 1.2425 2.4899 + 95ILE CG275150 5.686 9.279 17.236 0.7053 -0.5419 -0.1344 + 95ILE HG2175151 5.734 9.379 17.247 0.5525 -0.5323 0.4975 + 95ILE HG2275152 5.604 9.277 17.161 -1.1235 1.2234 1.6877 + 95ILE HG2375153 5.768 9.217 17.193 1.1034 -0.2762 0.2285 + 95ILE CG175154 5.577 9.365 17.450 0.3920 0.0518 0.5438 + 95ILE HG1175155 5.677 9.410 17.469 1.2127 -1.9208 1.2013 + 95ILE HG1275156 5.533 9.335 17.547 0.9309 -0.5742 0.6030 + 95ILE CD75157 5.480 9.458 17.375 -0.3396 -0.1517 -0.1302 + 95ILE HD175158 5.450 9.538 17.447 -2.5373 -1.7395 0.8346 + 95ILE HD275159 5.387 9.412 17.335 -0.2636 1.5233 -2.4815 + 95ILE HD375160 5.531 9.498 17.284 -2.5286 -1.3753 -2.0318 + 95ILE C75161 5.563 9.009 17.277 -0.0393 -0.4044 -0.4118 + 95ILE O75162 5.536 9.000 17.157 -0.0677 0.1836 0.3139 + 96THR N75163 5.641 8.924 17.347 0.3953 0.2393 0.0403 + 96THR HN75164 5.656 8.945 17.443 -0.9778 -0.2600 0.3912 + 96THR CA75165 5.700 8.797 17.305 -0.3862 0.3159 0.1845 + 96THR HA75166 5.765 8.817 17.221 0.8253 2.0020 1.4436 + 96THR CB75167 5.793 8.734 17.409 -0.1145 0.3027 1.0418 + 96THR HB75168 5.739 8.662 17.474 -1.2956 -0.6527 -0.9117 + 96THR OG175169 5.864 8.831 17.488 -0.5625 0.1946 0.0887 + 96THR HG175170 5.923 8.778 17.542 0.9137 1.6667 0.0078 + 96THR CG275171 5.895 8.647 17.325 -0.1805 0.6212 0.3870 + 96THR HG2175172 5.847 8.552 17.294 -0.3421 0.6535 0.5335 + 96THR HG2275173 5.973 8.613 17.396 -0.1887 -1.1201 -0.3959 + 96THR HG2375174 5.937 8.699 17.236 1.2419 0.4323 0.9251 + 96THR C75175 5.587 8.696 17.270 -0.4719 -0.3653 -0.5432 + 96THR O75176 5.597 8.625 17.174 -0.5979 0.6472 0.2631 + 97PHE N75177 5.478 8.692 17.353 0.3964 0.1283 0.2007 + 97PHE HN75178 5.473 8.725 17.447 1.6609 -2.6069 1.3444 + 97PHE CA75179 5.355 8.628 17.308 -0.2013 -0.1928 -0.5216 + 97PHE HA75180 5.378 8.532 17.263 -2.3090 -1.0876 0.1938 + 97PHE CB75181 5.261 8.593 17.425 -0.2535 0.0106 -0.3109 + 97PHE HB175182 5.240 8.689 17.477 -1.0361 0.7932 -1.9927 + 97PHE HB275183 5.318 8.518 17.484 -3.9275 -0.9086 2.4395 + 97PHE CG75184 5.129 8.539 17.392 -0.1817 -0.0495 0.1501 + 97PHE CD175185 5.010 8.603 17.410 0.1901 -0.3846 -0.1227 + 97PHE HD175186 5.023 8.699 17.457 3.1501 -1.6916 2.0437 + 97PHE CE175187 4.893 8.560 17.364 0.3948 0.4072 -0.0363 + 97PHE HE175188 4.801 8.615 17.378 0.7293 1.1113 -0.5636 + 97PHE CZ75189 4.880 8.428 17.310 -0.2733 -0.3639 0.1936 + 97PHE HZ75190 4.782 8.394 17.279 -0.1883 -0.2339 -0.2192 + 97PHE CD275191 5.115 8.408 17.327 -0.0810 -1.2195 1.0379 + 97PHE HD275192 5.206 8.352 17.310 0.3861 -0.6355 1.5379 + 97PHE CE275193 4.994 8.357 17.288 0.6896 -0.4498 -0.1632 + 97PHE HE275194 4.994 8.255 17.251 -1.2460 -0.6329 0.2453 + 97PHE C75195 5.275 8.702 17.196 -0.4028 -0.1350 -0.1752 + 97PHE O75196 5.241 8.636 17.092 0.2296 -0.0134 -0.1168 + 98ALA N75197 5.261 8.834 17.204 0.0885 -0.2873 0.2503 + 98ALA HN75198 5.296 8.889 17.280 -0.1197 2.2077 -1.3547 + 98ALA CA75199 5.198 8.909 17.099 0.2189 1.2509 -0.0674 + 98ALA HA75200 5.092 8.890 17.092 0.2224 1.3995 -0.5815 + 98ALA CB75201 5.203 9.051 17.139 0.2951 -0.8105 -0.0144 + 98ALA HB175202 5.158 9.124 17.069 -0.3755 -1.4835 -0.3017 + 98ALA HB275203 5.312 9.074 17.146 0.3042 -0.7139 -0.4725 + 98ALA HB375204 5.153 9.059 17.238 -1.3105 -2.9568 -0.5798 + 98ALA C75205 5.257 8.890 16.957 0.1437 0.1640 0.7205 + 98ALA O75206 5.196 8.886 16.851 -0.3417 0.5989 0.7012 + 99ALA N75207 5.395 8.869 16.952 -0.2361 -0.6282 -0.4767 + 99ALA HN75208 5.441 8.863 17.040 -2.5894 0.0161 0.8992 + 99ALA CA75209 5.466 8.836 16.835 -0.5740 0.5561 0.1285 + 99ALA HA75210 5.459 8.922 16.770 1.1053 0.7180 0.1264 + 99ALA CB75211 5.611 8.818 16.881 -1.0426 -0.3862 0.4451 + 99ALA HB175212 5.685 8.790 16.803 -0.5728 -0.9839 1.0922 + 99ALA HB275213 5.626 8.735 16.954 -2.5871 0.2595 1.5287 + 99ALA HB375214 5.646 8.910 16.933 0.5098 -1.1518 0.8197 + 99ALA C75215 5.417 8.711 16.764 -0.1230 0.3009 0.1928 + 99ALA O75216 5.385 8.712 16.646 0.4066 0.0894 0.4301 + 100PHE N75217 5.416 8.597 16.835 -0.0399 0.8344 -0.1052 + 100PHE HN75218 5.463 8.590 16.923 0.0752 0.9542 -0.1599 + 100PHE CA75219 5.346 8.484 16.787 -0.4724 0.2371 0.4583 + 100PHE HA75220 5.394 8.448 16.697 0.1517 -0.2774 0.9926 + 100PHE CB75221 5.351 8.374 16.890 -0.4348 -0.7453 -0.7129 + 100PHE HB175222 5.308 8.416 16.984 -2.2325 -1.0366 -1.3863 + 100PHE HB275223 5.459 8.355 16.909 -0.6090 -0.3879 0.8257 + 100PHE CG75224 5.290 8.237 16.871 0.0390 0.1199 -0.3451 + 100PHE CD175225 5.330 8.162 16.763 0.1759 0.6672 0.0528 + 100PHE HD175226 5.416 8.200 16.710 0.7035 -0.4710 0.0579 + 100PHE CE175227 5.278 8.035 16.749 0.5081 0.6704 -0.4258 + 100PHE HE175228 5.296 7.968 16.666 -0.1222 -0.2184 0.1386 + 100PHE CZ75229 5.180 7.980 16.836 -0.3266 0.4744 -0.1094 + 100PHE HZ75230 5.140 7.881 16.821 -0.7652 0.6528 -0.1473 + 100PHE CD275231 5.194 8.189 16.963 -0.2668 -0.1294 0.3359 + 100PHE HD275232 5.165 8.250 17.047 -0.0953 -2.4582 2.1681 + 100PHE CE275233 5.139 8.058 16.948 -0.5804 0.1406 0.2303 + 100PHE HE275234 5.077 8.014 17.024 0.0719 0.6738 1.0967 + 100PHE C75235 5.199 8.504 16.744 -0.3844 0.0035 -0.6760 + 100PHE O75236 5.162 8.481 16.631 0.0366 0.0816 0.1604 + 101LEU N75237 5.124 8.564 16.837 0.2158 0.3081 0.0428 + 101LEU HN75238 5.161 8.581 16.928 -2.3471 0.1790 1.2102 + 101LEU CA75239 4.989 8.605 16.814 0.4815 0.5238 0.0774 + 101LEU HA75240 4.923 8.519 16.816 0.7908 0.2899 1.6099 + 101LEU CB75241 4.933 8.692 16.928 -0.1724 0.0281 0.1245 + 101LEU HB175242 4.977 8.793 16.915 0.2399 -0.2651 -0.8505 + 101LEU HB275243 4.971 8.646 17.022 -2.0012 -3.4401 -0.6301 + 101LEU CG75244 4.778 8.717 16.940 0.0124 0.6051 0.1300 + 101LEU HG75245 4.734 8.716 16.838 -1.3164 0.1036 0.6862 + 101LEU CD175246 4.715 8.605 17.018 0.1131 -0.0336 0.1823 + 101LEU HD1175247 4.756 8.589 17.120 1.2696 0.4258 -0.1935 + 101LEU HD1275248 4.737 8.509 16.967 -1.7815 -1.2966 1.6002 + 101LEU HD1375249 4.604 8.610 17.018 0.1494 1.4029 -0.7244 + 101LEU CD275250 4.741 8.852 17.008 1.1295 0.4731 0.5715 + 101LEU HD2175251 4.635 8.846 17.041 0.5567 -2.7571 -1.4131 + 101LEU HD2275252 4.760 8.931 16.932 2.1083 0.3403 0.6681 + 101LEU HD2375253 4.802 8.881 17.097 -0.2751 1.7055 1.1688 + 101LEU C75254 4.959 8.679 16.687 -0.9369 0.3729 0.5106 + 101LEU O75255 4.863 8.646 16.622 -0.0317 -0.1461 -0.0004 + 102THR N75256 5.044 8.773 16.645 0.0753 -0.0431 0.3540 + 102THR HN75257 5.128 8.793 16.695 -0.3935 -0.6214 1.3941 + 102THR CA75258 5.019 8.857 16.516 0.4083 0.4581 -0.0028 + 102THR HA75259 4.918 8.833 16.487 -0.2024 -0.2594 2.4250 + 102THR CB75260 5.046 9.010 16.532 0.1611 0.5443 1.0833 + 102THR HB75261 5.050 9.052 16.429 1.2346 -0.4097 0.7194 + 102THR OG175262 5.164 9.043 16.599 -0.2108 -0.3467 -0.0354 + 102THR HG175263 5.173 8.994 16.681 1.7548 0.1198 0.0721 + 102THR CG275264 4.919 9.064 16.604 -0.9151 -0.5168 0.6733 + 102THR HG2175265 4.925 9.029 16.710 0.0126 -0.9441 0.4885 + 102THR HG2275266 4.820 9.038 16.560 -1.3180 -0.5940 1.5912 + 102THR HG2375267 4.926 9.174 16.613 -0.3145 -0.6459 2.2288 + 102THR C75268 5.109 8.796 16.410 0.0121 -0.3392 0.8460 + 102THR O75269 5.122 8.843 16.297 0.9459 -1.0465 -0.2469 + 103GLY N75270 5.178 8.688 16.440 -0.1461 -0.1550 -0.5276 + 103GLY HN75271 5.178 8.648 16.531 1.2153 1.6519 0.3346 + 103GLY CA75272 5.226 8.597 16.333 0.1414 -0.2450 0.4555 + 103GLY HA175273 5.170 8.609 16.242 -0.5395 -0.2009 0.8787 + 103GLY HA275274 5.211 8.495 16.366 -1.8461 -0.2702 -0.3782 + 103GLY C75275 5.369 8.617 16.292 -0.6890 0.0234 -0.0663 + 103GLY O75276 5.412 8.579 16.182 -0.1688 0.2387 -0.7670 + 104LEU N75277 5.455 8.685 16.372 -0.4943 -0.0855 -1.3971 + 104LEU HN75278 5.421 8.711 16.462 -0.0462 -2.1937 -0.5715 + 104LEU CA75279 5.590 8.732 16.343 0.3832 -0.5436 0.0489 + 104LEU HA75280 5.592 8.751 16.236 -1.3135 2.1864 0.4165 + 104LEU CB75281 5.627 8.854 16.440 -0.9796 1.0191 0.5764 + 104LEU HB175282 5.735 8.875 16.423 -0.2903 -2.3390 0.0253 + 104LEU HB275283 5.612 8.815 16.543 0.5017 -1.3481 -0.0247 + 104LEU CG75284 5.536 8.978 16.418 0.7864 0.0290 0.1943 + 104LEU HG75285 5.435 8.951 16.454 1.5448 -3.1473 0.2961 + 104LEU CD175286 5.578 9.104 16.494 -0.3281 0.2747 -0.3731 + 104LEU HD1175287 5.520 9.185 16.447 0.0358 -0.3556 -1.9998 + 104LEU HD1275288 5.684 9.131 16.472 -0.2559 -0.8385 -1.5491 + 104LEU HD1375289 5.553 9.098 16.602 -1.1589 0.6490 -0.5431 + 104LEU CD275290 5.521 9.007 16.262 -0.6318 1.1151 0.8294 + 104LEU HD2175291 5.455 8.923 16.230 0.5744 0.2010 0.6471 + 104LEU HD2275292 5.620 8.998 16.211 -0.9537 -1.8961 0.5659 + 104LEU HD2375293 5.477 9.105 16.237 -1.8841 0.2567 -0.4883 + 104LEU C75294 5.694 8.624 16.375 0.4252 -0.1645 -0.0117 + 104LEU O75295 5.807 8.629 16.331 0.7876 0.4560 0.1591 + 105ILE N75296 5.661 8.527 16.458 0.4263 0.6244 0.0741 + 105ILE HN75297 5.574 8.525 16.506 0.1537 0.6945 -0.4137 + 105ILE CA75298 5.751 8.426 16.505 -0.0233 0.0111 0.2104 + 105ILE HA75299 5.817 8.397 16.425 1.5727 -1.3785 1.9402 + 105ILE CB75300 5.820 8.458 16.638 -0.0524 -0.2200 -0.3777 + 105ILE HB75301 5.897 8.383 16.667 0.5889 0.7795 0.5543 + 105ILE CG275302 5.902 8.593 16.627 0.3994 0.3534 -0.5883 + 105ILE HG2175303 5.956 8.600 16.531 2.1194 1.3783 0.4182 + 105ILE HG2275304 5.968 8.610 16.714 1.6986 -1.1799 -1.2299 + 105ILE HG2375305 5.834 8.679 16.610 -1.2495 -1.2804 -2.7995 + 105ILE CG175306 5.726 8.459 16.761 -0.4806 -0.2722 -0.1028 + 105ILE HG1175307 5.646 8.382 16.755 -0.0450 -0.6220 -2.3943 + 105ILE HG1275308 5.683 8.561 16.772 -0.0780 0.0291 -1.1664 + 105ILE CD75309 5.810 8.428 16.886 1.0460 0.6792 -0.6267 + 105ILE HD175310 5.736 8.421 16.969 0.8772 0.1174 -0.8216 + 105ILE HD275311 5.886 8.508 16.900 1.1954 0.3298 0.7080 + 105ILE HD375312 5.857 8.328 16.874 1.0296 0.7285 -1.1290 + 105ILE C75313 5.671 8.299 16.509 -1.0834 0.5021 0.2117 + 105ILE O75314 5.545 8.288 16.503 -0.0692 -0.2478 -0.4427 + 106SER N75315 5.748 8.187 16.515 -0.1920 -0.5806 -0.0725 + 106SER HN75316 5.844 8.196 16.539 0.1538 -0.5021 -1.3809 + 106SER CA75317 5.699 8.052 16.512 0.4555 -0.3424 0.1426 + 106SER HA75318 5.605 8.058 16.459 0.1475 -0.5230 0.6616 + 106SER CB75319 5.795 7.949 16.440 -0.5952 -0.3392 -0.1437 + 106SER HB175320 5.807 7.980 16.334 2.3903 -0.3289 0.1128 + 106SER HB275321 5.757 7.845 16.441 -0.0383 -0.5415 0.5393 + 106SER OG75322 5.925 7.955 16.499 0.6188 0.0861 0.1434 + 106SER HG175323 5.972 8.011 16.437 0.6701 1.0301 1.0193 + 106SER C75324 5.672 7.991 16.652 -0.4149 0.0361 0.1027 + 106SER O75325 5.724 8.037 16.753 -0.0737 -0.0280 0.2007 + 107LEU N75326 5.586 7.881 16.661 -0.0886 0.1085 0.2590 + 107LEU HN75327 5.551 7.844 16.575 -0.7828 -0.0323 0.5973 + 107LEU CA75328 5.565 7.806 16.785 -0.3271 0.0090 0.6201 + 107LEU HA75329 5.515 7.877 16.849 0.3079 1.5638 -0.5344 + 107LEU CB75330 5.480 7.683 16.747 0.2385 0.3572 -0.1472 + 107LEU HB175331 5.529 7.620 16.670 -1.3119 -0.4416 -0.5289 + 107LEU HB275332 5.394 7.723 16.689 0.3842 0.3416 -0.3740 + 107LEU CG75333 5.432 7.604 16.869 0.0096 -0.4078 0.2618 + 107LEU HG75334 5.522 7.574 16.926 1.6502 3.4811 0.0375 + 107LEU CD175335 5.336 7.697 16.952 -0.2357 -0.4141 0.1372 + 107LEU HD1175336 5.390 7.791 16.977 0.0162 -1.1147 2.5126 + 107LEU HD1275337 5.329 7.643 17.049 0.3712 -1.2284 -0.2620 + 107LEU HD1375338 5.232 7.722 16.925 0.6046 0.3901 -2.7281 + 107LEU CD275339 5.363 7.468 16.829 0.1019 -0.1528 -0.5008 + 107LEU HD2175340 5.267 7.478 16.776 0.1771 -0.8297 -0.7839 + 107LEU HD2275341 5.341 7.405 16.919 -0.6565 0.6896 -0.0851 + 107LEU HD2375342 5.422 7.405 16.759 0.6202 -1.9365 1.4015 + 107LEU C75343 5.702 7.755 16.840 0.5828 0.5612 0.6797 + 107LEU O75344 5.727 7.756 16.959 -0.4360 0.8172 0.5373 + 108SER N75345 5.797 7.711 16.750 0.3456 -0.0215 0.2969 + 108SER HN75346 5.784 7.699 16.652 -0.1725 0.2952 0.3282 + 108SER CA75347 5.932 7.674 16.798 -0.1399 -0.4445 -0.1302 + 108SER HA75348 5.911 7.598 16.872 0.4586 -0.2470 0.2520 + 108SER CB75349 6.011 7.587 16.700 0.2703 0.3419 -0.4527 + 108SER HB175350 6.044 7.654 16.617 -0.1477 -0.8899 -1.6452 + 108SER HB275351 5.954 7.501 16.659 2.0818 -0.6882 -0.9207 + 108SER OG75352 6.126 7.524 16.749 -0.1668 0.0437 0.9172 + 108SER HG175353 6.149 7.456 16.685 -0.3782 -0.0810 0.9718 + 108SER C75354 6.018 7.786 16.866 -0.2154 0.4922 -0.1525 + 108SER O75355 6.095 7.763 16.965 -0.2050 -0.3189 0.1154 + 109LYS N75356 6.009 7.913 16.811 0.5726 0.6301 -0.1856 + 109LYS HN75357 5.964 7.928 16.723 2.4581 0.9483 -1.1600 + 109LYS CA75358 6.080 8.029 16.864 -0.4944 -0.1337 0.2756 + 109LYS HA75359 6.174 7.992 16.904 1.0085 -0.8829 -3.4769 + 109LYS CB75360 6.107 8.133 16.749 -1.0670 -0.2012 -0.0104 + 109LYS HB175361 6.176 8.211 16.789 3.0047 -2.4407 -1.9651 + 109LYS HB275362 6.013 8.174 16.708 -1.8257 -2.4797 -0.7371 + 109LYS CG75363 6.200 8.077 16.635 0.1262 0.1038 0.1831 + 109LYS HG175364 6.213 8.158 16.560 0.9637 1.4587 1.7357 + 109LYS HG275365 6.160 7.988 16.581 1.4043 -1.2047 1.3009 + 109LYS CD75366 6.336 8.027 16.681 0.4839 -0.0672 0.7013 + 109LYS HD175367 6.329 7.945 16.756 0.5251 0.2312 1.0323 + 109LYS HD275368 6.390 8.101 16.744 -0.4412 0.8969 0.3782 + 109LYS CE75369 6.430 7.982 16.566 -0.2024 0.2524 0.9557 + 109LYS HE175370 6.531 7.962 16.609 0.2111 2.1492 0.9278 + 109LYS HE275371 6.438 8.059 16.486 -0.6074 0.8854 1.5239 + 109LYS NZ75372 6.379 7.860 16.495 -0.1932 -0.3127 -0.4411 + 109LYS HZ175373 6.369 7.780 16.561 0.2964 1.4569 1.9409 + 109LYS HZ275374 6.442 7.832 16.418 0.9588 0.2581 0.2793 + 109LYS HZ375375 6.290 7.883 16.446 0.4165 2.2199 -0.5013 + 109LYS C75376 6.019 8.093 16.982 0.3557 -0.2255 -0.5832 + 109LYS O75377 6.078 8.173 17.053 -0.0834 0.2265 -0.2370 + 110THR N75378 5.890 8.070 17.003 -0.1824 0.5958 0.2000 + 110THR HN75379 5.850 8.006 16.937 2.7007 -1.3130 0.1208 + 110THR CA75380 5.827 8.131 17.115 -0.4423 0.7473 -0.4168 + 110THR HA75381 5.857 8.235 17.122 -0.7040 0.7133 1.9964 + 110THR CB75382 5.679 8.126 17.112 0.4303 0.8742 -0.2818 + 110THR HB75383 5.638 8.023 17.123 -1.1404 1.6196 1.3062 + 110THR OG175384 5.629 8.184 16.987 0.2138 -0.3455 0.1709 + 110THR HG175385 5.668 8.126 16.920 -0.2600 0.0400 -0.4502 + 110THR CG275386 5.620 8.212 17.227 -1.1591 0.4177 0.8332 + 110THR HG2175387 5.634 8.168 17.328 1.9709 -0.0204 0.3198 + 110THR HG2275388 5.513 8.225 17.199 -0.8566 1.6523 0.1914 + 110THR HG2375389 5.667 8.312 17.232 0.9468 -0.5766 2.7552 + 110THR C75390 5.873 8.073 17.252 0.5979 -0.3890 0.1076 + 110THR O75391 5.895 8.148 17.350 -0.7273 -0.3156 -0.0987 + 111PHE N75392 5.894 7.937 17.257 -0.2984 -0.2805 0.0280 + 111PHE HN75393 5.866 7.874 17.186 -0.2202 0.2079 -0.4437 + 111PHE CA75394 5.954 7.873 17.372 -0.5076 0.4409 -0.1541 + 111PHE HA75395 5.893 7.892 17.460 -1.4457 1.0861 -0.9329 + 111PHE CB75396 5.949 7.718 17.340 -0.6205 0.1513 0.2453 + 111PHE HB175397 5.994 7.664 17.427 1.2617 0.5534 -0.4198 + 111PHE HB275398 6.000 7.691 17.245 0.9175 -1.2127 1.3791 + 111PHE CG75399 5.809 7.675 17.330 -0.4747 0.1760 -0.0636 + 111PHE CD175400 5.715 7.688 17.438 0.6358 0.5718 0.2312 + 111PHE HD175401 5.736 7.739 17.531 -1.9749 -0.3826 1.4649 + 111PHE CE175402 5.587 7.634 17.421 0.7538 0.5020 0.6883 + 111PHE HE175403 5.516 7.644 17.502 0.4922 -1.3700 0.7231 + 111PHE CZ75404 5.549 7.573 17.300 0.6586 0.2855 -0.0876 + 111PHE HZ75405 5.452 7.526 17.290 0.6474 -0.1606 1.6633 + 111PHE CD275406 5.776 7.602 17.221 0.2848 -0.0495 -0.1618 + 111PHE HD275407 5.848 7.604 17.140 -0.6016 -0.0412 -0.9647 + 111PHE CE275408 5.642 7.564 17.196 0.1434 0.2603 0.3676 + 111PHE HE275409 5.640 7.503 17.107 1.6149 1.0891 -0.2619 + 111PHE C75410 6.102 7.924 17.391 0.4963 0.2912 0.8234 + 111PHE O75411 6.144 7.954 17.507 0.0477 -0.4714 0.2229 + 112ILE N75412 6.185 7.929 17.285 -0.1358 -0.7032 1.0169 + 112ILE HN75413 6.152 7.907 17.194 -1.8598 -0.7620 1.6178 + 112ILE CA75414 6.328 7.967 17.294 0.2214 0.3371 0.1290 + 112ILE HA75415 6.360 7.910 17.379 0.6115 -1.1679 -0.9856 + 112ILE CB75416 6.406 7.916 17.175 0.4900 -0.1995 0.2061 + 112ILE HB75417 6.352 7.836 17.120 0.1149 0.5598 -0.5623 + 112ILE CG275418 6.425 8.026 17.069 1.1152 0.2263 0.4707 + 112ILE HG2175419 6.323 8.052 17.035 -0.4832 -1.6647 3.4748 + 112ILE HG2275420 6.471 7.984 16.977 0.1263 -0.7240 0.3926 + 112ILE HG2375421 6.471 8.122 17.102 0.9410 0.2564 0.6271 + 112ILE CG175422 6.529 7.847 17.225 -0.2144 0.0651 0.2718 + 112ILE HG1175423 6.517 7.797 17.323 -2.7380 -0.0499 -0.0405 + 112ILE HG1275424 6.610 7.921 17.242 0.8483 -0.9233 -0.3129 + 112ILE CD75425 6.581 7.738 17.125 0.0236 -0.0805 0.1887 + 112ILE HD175426 6.497 7.669 17.101 2.9366 -3.0672 -2.2272 + 112ILE HD275427 6.661 7.673 17.166 -0.1493 0.5370 1.5902 + 112ILE HD375428 6.596 7.778 17.022 -0.8398 -0.6573 -0.1745 + 112ILE C75429 6.353 8.113 17.334 0.0240 -0.2160 0.7679 + 112ILE O75430 6.431 8.142 17.426 0.9533 0.5113 -0.6311 + 113TYR N75431 6.271 8.208 17.277 -0.0148 0.0241 -0.0992 + 113TYR HN75432 6.208 8.201 17.200 0.6125 1.3406 -0.7671 + 113TYR CA75433 6.263 8.345 17.316 -0.7285 -0.2204 -0.2449 + 113TYR HA75434 6.364 8.383 17.318 -0.8784 0.1561 0.5253 + 113TYR CB75435 6.190 8.427 17.201 -0.2799 -0.0805 0.7587 + 113TYR HB175436 6.176 8.531 17.239 -0.4276 -0.9274 3.2197 + 113TYR HB275437 6.099 8.370 17.173 2.2632 -4.4874 0.5634 + 113TYR CG75438 6.274 8.437 17.069 -0.1139 -1.1020 0.4423 + 113TYR CD175439 6.200 8.457 16.950 -0.0929 -0.8649 0.0459 + 113TYR HD175440 6.092 8.460 16.957 -0.0612 -1.6989 1.0469 + 113TYR CE175441 6.267 8.467 16.824 -0.6464 1.3055 0.0649 + 113TYR HE175442 6.205 8.479 16.736 2.0000 0.3781 -2.0922 + 113TYR CZ75443 6.407 8.444 16.820 -0.5025 -0.2240 -0.2444 + 113TYR OH75444 6.462 8.440 16.686 0.2695 -0.4252 -0.0280 + 113TYR HH75445 6.392 8.446 16.621 1.1945 1.0371 -0.9541 + 113TYR CD275446 6.409 8.426 17.060 -0.2229 -0.4714 0.3241 + 113TYR HD275447 6.468 8.400 17.147 1.6764 0.8896 -0.4809 + 113TYR CE275448 6.477 8.417 16.941 -0.0741 0.4408 0.3331 + 113TYR HE275449 6.583 8.405 16.928 0.3677 2.9748 1.0120 + 113TYR C75450 6.207 8.366 17.457 -0.0820 0.6080 -0.0398 + 113TYR O75451 6.254 8.462 17.518 0.1758 0.5036 0.3413 + 114ILE N75452 6.111 8.286 17.499 -0.0185 -0.7209 0.3752 + 114ILE HN75453 6.059 8.219 17.447 -1.8280 0.0549 1.1203 + 114ILE CA75454 6.055 8.298 17.639 -0.0641 0.1764 -0.1773 + 114ILE HA75455 6.036 8.402 17.662 -1.2014 -0.2103 0.6774 + 114ILE CB75456 5.919 8.235 17.668 -0.2079 -0.0570 0.0155 + 114ILE HB75457 5.905 8.145 17.604 2.4113 -1.6673 1.5273 + 114ILE CG275458 5.895 8.201 17.812 0.5030 -0.1678 -0.4781 + 114ILE HG2175459 5.921 8.275 17.890 -1.1206 0.1950 -0.2516 + 114ILE HG2275460 5.946 8.105 17.837 -0.2140 -1.1463 -2.5655 + 114ILE HG2375461 5.786 8.186 17.828 0.0573 0.8464 -2.3081 + 114ILE CG175462 5.806 8.327 17.612 0.2580 0.0148 -0.2244 + 114ILE HG1175463 5.719 8.264 17.637 1.9436 -0.8983 4.3238 + 114ILE HG1275464 5.805 8.340 17.502 0.8367 0.8160 -0.1476 + 114ILE CD75465 5.785 8.460 17.683 -0.6692 0.1558 -0.3582 + 114ILE HD175466 5.837 8.541 17.629 0.0075 0.2942 0.4831 + 114ILE HD275467 5.830 8.446 17.783 -0.3622 0.0831 -0.5063 + 114ILE HD375468 5.679 8.490 17.698 -0.5110 0.8655 -0.6090 + 114ILE C75469 6.166 8.247 17.735 1.1422 -0.0549 0.0253 + 114ILE O75470 6.183 8.302 17.847 -0.4558 -0.0353 -0.2661 + 115LEU N75471 6.245 8.143 17.696 -0.2044 -0.7502 0.1362 + 115LEU HN75472 6.235 8.089 17.613 0.2197 -0.2283 -0.2643 + 115LEU CA75473 6.348 8.084 17.773 -0.6971 0.5414 -0.1062 + 115LEU HA75474 6.303 8.052 17.866 -1.5064 -2.2300 -1.3423 + 115LEU CB75475 6.405 7.959 17.699 -0.8106 -0.0958 -1.4803 + 115LEU HB175476 6.419 7.975 17.590 1.3793 -0.1455 -1.2414 + 115LEU HB275477 6.323 7.887 17.720 -1.3413 1.2551 1.5991 + 115LEU CG75478 6.539 7.899 17.755 0.2017 1.0789 -0.3386 + 115LEU HG75479 6.621 7.974 17.761 1.2569 -0.0259 -0.4909 + 115LEU CD175480 6.525 7.832 17.895 -0.7286 -0.3054 0.7309 + 115LEU HD1175481 6.621 7.786 17.928 -0.2294 1.7766 2.3372 + 115LEU HD1275482 6.438 7.764 17.902 -0.2107 -1.1099 -0.2514 + 115LEU HD1375483 6.502 7.908 17.972 0.3960 0.3553 0.4370 + 115LEU CD275484 6.587 7.793 17.658 0.6628 -0.7654 -0.1575 + 115LEU HD2175485 6.510 7.713 17.657 -0.4899 0.2866 0.6109 + 115LEU HD2275486 6.684 7.756 17.697 0.6612 -0.2702 0.3255 + 115LEU HD2375487 6.605 7.843 17.561 0.3608 0.4648 0.4003 + 115LEU C75488 6.460 8.179 17.805 -0.4109 -0.2868 -0.5189 + 115LEU O75489 6.517 8.190 17.912 0.0182 0.1416 0.4969 + 116ALA N75490 6.497 8.260 17.704 0.2706 -0.3334 -0.2187 + 116ALA HN75491 6.449 8.257 17.616 -3.8526 -0.0354 1.7897 + 116ALA CA75492 6.598 8.367 17.710 0.3933 -0.2980 0.5012 + 116ALA HA75493 6.696 8.325 17.724 0.1643 -0.6927 0.9441 + 116ALA CB75494 6.614 8.438 17.575 0.6883 -0.4709 0.2170 + 116ALA HB175495 6.703 8.504 17.573 1.4573 -1.4724 0.3285 + 116ALA HB275496 6.524 8.498 17.554 0.1840 -0.8531 1.1836 + 116ALA HB375497 6.621 8.360 17.496 -1.4984 -2.9453 2.2713 + 116ALA C75498 6.564 8.471 17.815 -0.0397 0.4805 -0.0239 + 116ALA O75499 6.651 8.522 17.885 0.2599 -0.2969 -0.0864 + 117GLN N75500 6.439 8.513 17.829 -0.1491 -0.7684 0.4767 + 117GLN HN75501 6.375 8.467 17.768 -1.0583 0.8657 0.1360 + 117GLN CA75502 6.385 8.605 17.937 -0.0482 0.1921 -0.9386 + 117GLN HA75503 6.445 8.693 17.950 -0.3432 0.0936 1.4452 + 117GLN CB75504 6.239 8.657 17.904 -0.3633 -0.8167 0.5880 + 117GLN HB175505 6.196 8.739 17.965 -0.3023 0.5367 -1.0902 + 117GLN HB275506 6.174 8.567 17.911 -1.2096 -0.6427 -2.9011 + 117GLN CG75507 6.234 8.700 17.750 -0.3113 -0.4080 0.8034 + 117GLN HG175508 6.236 8.603 17.694 -0.7195 0.2369 -0.3650 + 117GLN HG275509 6.325 8.756 17.719 0.2436 -0.9490 1.4029 + 117GLN CD75510 6.120 8.788 17.717 -0.0344 -0.5681 -0.6110 + 117GLN OE175511 6.004 8.746 17.701 -0.0781 -0.0744 -0.1835 + 117GLN NE275512 6.142 8.917 17.712 0.0235 0.2998 -0.1286 + 117GLN HE2175513 6.228 8.953 17.748 0.2144 0.6065 -0.8857 + 117GLN HE2275514 6.058 8.970 17.701 -0.8043 -1.1077 -0.8532 + 117GLN C75515 6.393 8.535 18.073 -0.6532 0.3859 0.0233 + 117GLN O75516 6.440 8.593 18.176 -0.1517 -0.1035 0.3055 + 118CYS N75517 6.355 8.405 18.081 -0.4133 -0.5361 -0.1175 + 118CYS HN75518 6.322 8.365 17.997 1.3320 -0.1417 -1.0374 + 118CYS CA75519 6.373 8.326 18.209 -0.3679 -0.1238 0.1658 + 118CYS HA75520 6.322 8.372 18.293 0.1712 -0.2572 0.5690 + 118CYS CB75521 6.300 8.187 18.180 0.2878 0.0228 0.0874 + 118CYS HB175522 6.321 8.121 18.267 -2.5305 -0.5991 0.3993 + 118CYS HB275523 6.347 8.143 18.090 2.5878 1.3013 0.5805 + 118CYS SG75524 6.122 8.187 18.164 -0.6211 -0.4163 0.0954 + 118CYS HG175525 6.127 8.270 18.061 -0.0444 3.6199 3.1160 + 118CYS C75526 6.510 8.302 18.259 -0.6105 -0.0465 -0.2377 + 118CYS O75527 6.545 8.328 18.370 0.0566 0.9441 0.2115 + 119VAL N75528 6.601 8.263 18.163 0.3868 0.0741 0.2705 + 119VAL HN75529 6.561 8.232 18.077 -0.8465 -0.3866 0.9757 + 119VAL CA75530 6.741 8.248 18.197 0.6847 0.5147 0.4563 + 119VAL HA75531 6.752 8.185 18.283 -0.7440 1.4044 1.3382 + 119VAL CB75532 6.809 8.198 18.073 -0.1624 -0.3234 0.2242 + 119VAL HB75533 6.783 8.266 17.989 2.3207 1.2537 0.6437 + 119VAL CG175534 6.961 8.206 18.077 0.0809 0.5731 -0.1388 + 119VAL HG1175535 6.994 8.145 18.164 -2.4217 1.4076 1.5028 + 119VAL HG1275536 7.012 8.304 18.075 -0.1041 0.7967 -4.8594 + 119VAL HG1375537 7.000 8.159 17.985 0.8255 0.9437 -0.0187 + 119VAL CG275538 6.766 8.053 18.051 0.2271 0.3687 -0.0504 + 119VAL HG2175539 6.800 7.996 18.140 1.3816 -1.9114 -1.8404 + 119VAL HG2275540 6.802 8.012 17.954 0.5800 -0.2067 0.3170 + 119VAL HG2375541 6.655 8.047 18.046 0.1150 2.1296 -4.3042 + 119VAL C75542 6.800 8.377 18.231 -0.5044 -0.5433 0.0796 + 119VAL O75543 6.882 8.392 18.322 -0.6668 0.1656 -0.2202 + 120GLY N75544 6.753 8.491 18.174 -0.0047 0.5865 -0.0921 + 120GLY HN75545 6.690 8.477 18.098 1.5599 -2.5666 -0.9773 + 120GLY CA75546 6.791 8.630 18.200 0.0441 -0.0827 -0.1345 + 120GLY HA175547 6.731 8.700 18.143 2.4634 2.7591 0.5491 + 120GLY HA275548 6.895 8.656 18.183 -0.1571 0.6467 -0.3087 + 120GLY C75549 6.772 8.669 18.344 -0.6013 0.1915 -0.2411 + 120GLY O75550 6.863 8.707 18.420 0.1545 0.5644 0.3947 + 121ALA N75551 6.647 8.657 18.396 0.0861 -0.1908 -0.4972 + 121ALA HN75552 6.576 8.625 18.333 2.0019 -0.6377 -2.5510 + 121ALA CA75553 6.613 8.675 18.535 0.1078 0.1755 -0.5232 + 121ALA HA75554 6.646 8.772 18.571 1.0101 0.7989 -2.8811 + 121ALA CB75555 6.459 8.650 18.551 0.0486 0.1537 -0.4264 + 121ALA HB175556 6.434 8.547 18.518 0.7102 -0.5779 1.2204 + 121ALA HB275557 6.403 8.728 18.496 -1.1001 -1.1036 -1.1032 + 121ALA HB375558 6.436 8.653 18.660 2.4647 -2.0638 0.2311 + 121ALA C75559 6.686 8.581 18.622 -0.0109 0.3764 0.4995 + 121ALA O75560 6.728 8.621 18.726 -0.5281 0.3730 0.1661 + 122ILE N75561 6.711 8.457 18.582 0.2042 -1.1160 -0.1473 + 122ILE HN75562 6.677 8.430 18.492 -0.2344 0.1802 -0.3939 + 122ILE CA75563 6.790 8.361 18.660 -0.4281 -0.3668 -0.9224 + 122ILE HA75564 6.756 8.370 18.762 0.5730 0.7519 -0.6605 + 122ILE CB75565 6.772 8.216 18.607 -0.2583 -1.2005 -1.2366 + 122ILE HB75566 6.769 8.227 18.496 -2.3793 -0.0794 -1.1273 + 122ILE CG275567 6.880 8.118 18.649 0.0200 -0.3122 0.1723 + 122ILE HG2175568 6.882 8.116 18.760 -1.0406 0.3374 0.2171 + 122ILE HG2275569 6.977 8.154 18.609 1.0383 0.1325 2.7843 + 122ILE HG2375570 6.870 8.013 18.615 -0.1787 -0.6515 1.2158 + 122ILE CG175571 6.627 8.176 18.635 0.5469 -0.4078 -0.2415 + 122ILE HG1175572 6.560 8.249 18.585 -0.0031 -0.4430 0.4376 + 122ILE HG1275573 6.610 8.185 18.745 -1.8278 2.2638 -0.7075 + 122ILE CD75574 6.597 8.033 18.592 -0.1341 -0.2207 0.9093 + 122ILE HD175575 6.491 8.016 18.564 -0.4881 -0.3820 2.3040 + 122ILE HD275576 6.628 7.955 18.665 -0.1188 -0.4314 0.6811 + 122ILE HD375577 6.662 8.021 18.502 1.1671 0.3967 1.7421 + 122ILE C75578 6.934 8.410 18.685 -0.0192 0.3389 0.3792 + 122ILE O75579 6.993 8.389 18.791 -0.1776 -0.1738 -0.5499 + 123PHE N75580 6.994 8.474 18.582 0.5468 -0.5305 0.2607 + 123PHE HN75581 6.937 8.496 18.503 1.0731 1.1146 0.3033 + 123PHE CA75582 7.125 8.529 18.594 0.2473 -0.1180 -1.0062 + 123PHE HA75583 7.189 8.461 18.648 1.5577 0.3276 -1.9499 + 123PHE CB75584 7.181 8.561 18.451 -0.3460 -0.2831 0.5886 + 123PHE HB175585 7.111 8.628 18.396 -1.5914 -1.5923 0.5066 + 123PHE HB275586 7.173 8.468 18.390 -0.2709 0.8555 -1.2490 + 123PHE CG75587 7.314 8.618 18.448 0.0325 0.3148 0.6886 + 123PHE CD175588 7.353 8.721 18.362 -0.3037 -0.4403 0.2778 + 123PHE HD175589 7.272 8.774 18.314 0.1147 -0.2930 -0.2671 + 123PHE CE175590 7.483 8.764 18.352 0.2807 0.2795 0.5556 + 123PHE HE175591 7.511 8.844 18.285 0.0859 -1.7144 -2.0594 + 123PHE CZ75592 7.584 8.685 18.416 -0.4363 -0.0527 -0.6728 + 123PHE HZ75593 7.689 8.711 18.414 -0.0067 -1.2932 1.8400 + 123PHE CD275594 7.417 8.548 18.513 0.6074 -0.3143 0.8102 + 123PHE HD275595 7.393 8.463 18.575 -2.4564 -0.5748 -0.5924 + 123PHE CE275596 7.547 8.580 18.501 -0.2905 0.4597 -0.0120 + 123PHE HE275597 7.621 8.527 18.559 0.5823 -1.1386 -2.4275 + 123PHE C75598 7.121 8.661 18.679 -0.0926 0.7171 -0.6119 + 123PHE O75599 7.215 8.695 18.751 0.1839 0.5202 -0.4264 + 124GLY N75600 7.005 8.731 18.673 0.2197 0.1351 -0.0955 + 124GLY HN75601 6.943 8.694 18.605 0.5800 -3.1258 1.1688 + 124GLY CA75602 6.983 8.851 18.755 -0.0370 0.6106 0.2447 + 124GLY HA175603 6.879 8.871 18.735 -0.4400 0.3490 1.9635 + 124GLY HA275604 7.044 8.939 18.735 -0.7444 1.3459 1.2667 + 124GLY C75605 6.990 8.817 18.902 0.1586 0.5697 -0.0894 + 124GLY O75606 7.044 8.881 18.992 0.1765 0.0651 0.2837 + 125ALA N75607 6.934 8.698 18.929 -0.0359 -0.7366 0.2077 + 125ALA HN75608 6.895 8.640 18.857 -0.8830 -1.0664 0.9135 + 125ALA CA75609 6.931 8.646 19.063 0.1902 -0.0734 0.4864 + 125ALA HA75610 6.898 8.728 19.126 0.7284 -0.7460 1.6712 + 125ALA CB75611 6.830 8.532 19.064 0.4410 -0.1902 -0.4206 + 125ALA HB175612 6.858 8.449 18.996 -1.1040 -2.4780 1.5842 + 125ALA HB275613 6.728 8.571 19.046 0.7573 1.5038 1.1474 + 125ALA HB375614 6.831 8.480 19.163 -0.3352 0.5025 -0.0343 + 125ALA C75615 7.062 8.611 19.128 0.2958 -0.0778 0.9490 + 125ALA O75616 7.089 8.648 19.241 0.0324 0.0145 -0.0574 + 126LEU N75617 7.148 8.545 19.044 -0.3094 -0.1571 -0.3441 + 126LEU HN75618 7.123 8.509 18.954 0.3692 0.3403 -0.7396 + 126LEU CA75619 7.290 8.520 19.077 -0.2242 -0.5195 -0.2982 + 126LEU HA75620 7.304 8.479 19.176 0.8194 2.7208 1.0186 + 126LEU CB75621 7.350 8.434 18.960 0.4731 0.0512 0.1677 + 126LEU HB175622 7.330 8.480 18.860 -0.1041 -1.7659 -0.5893 + 126LEU HB275623 7.294 8.338 18.959 0.4721 0.0355 1.2691 + 126LEU CG75624 7.495 8.392 18.977 -0.1552 -0.4399 -0.6900 + 126LEU HG75625 7.558 8.471 19.023 1.3033 -0.0907 -3.1562 + 126LEU CD175626 7.506 8.257 19.054 0.1226 0.1744 -0.0822 + 126LEU HD1175627 7.441 8.183 19.002 -0.1659 0.4909 -0.1780 + 126LEU HD1275628 7.473 8.266 19.160 0.1478 3.2791 -0.2676 + 126LEU HD1375629 7.603 8.204 19.047 -0.4206 -0.9721 0.6407 + 126LEU CD275630 7.550 8.375 18.838 0.8526 0.1834 0.1892 + 126LEU HD2175631 7.513 8.283 18.787 0.7577 0.4060 -0.1410 + 126LEU HD2275632 7.659 8.363 18.858 0.8242 -2.0644 -0.6946 + 126LEU HD2375633 7.538 8.471 18.784 0.5162 1.4487 2.4138 + 126LEU C75634 7.376 8.648 19.099 0.2243 -0.6934 0.2404 + 126LEU O75635 7.457 8.646 19.192 -0.3330 -0.6439 0.0270 + 127ALA N75636 7.363 8.759 19.026 0.0206 0.1323 -0.4518 + 127ALA HN75637 7.296 8.762 18.952 0.1785 1.0084 -0.5737 + 127ALA CA75638 7.429 8.881 19.048 -0.1995 -0.1074 -0.0694 + 127ALA HA75639 7.536 8.877 19.063 -0.4413 0.3794 2.1523 + 127ALA CB75640 7.391 8.988 18.935 -0.2994 0.0084 0.5580 + 127ALA HB175641 7.449 9.082 18.923 1.4402 -1.2414 -1.5580 + 127ALA HB275642 7.283 9.015 18.936 -0.1589 0.6661 2.1762 + 127ALA HB375643 7.413 8.940 18.837 0.1780 -0.6580 0.9822 + 127ALA C75644 7.384 8.942 19.184 -0.7347 -0.2012 -0.1524 + 127ALA O75645 7.466 8.971 19.271 -0.2810 0.0481 0.4495 + 128LEU N75646 7.252 8.944 19.216 -0.0547 -0.9241 0.2335 + 128LEU HN75647 7.179 8.928 19.150 -0.6969 0.9890 0.4183 + 128LEU CA75648 7.188 8.981 19.342 0.3640 0.3451 -1.1553 + 128LEU HA75649 7.210 9.085 19.359 -0.1516 0.5458 -1.6719 + 128LEU CB75650 7.036 8.962 19.332 0.4062 -0.2366 -0.0839 + 128LEU HB175651 6.994 8.980 19.434 2.0143 0.1390 0.5501 + 128LEU HB275652 7.012 8.855 19.315 -0.9796 -0.1569 1.1180 + 128LEU CG75653 6.961 9.065 19.248 -0.2150 -0.1328 -0.6895 + 128LEU HG75654 7.012 9.069 19.149 0.2914 2.3888 -0.3803 + 128LEU CD175655 6.816 9.015 19.218 -0.4439 -0.1401 0.8163 + 128LEU HD1175656 6.755 9.003 19.311 -0.7945 -0.8680 0.5004 + 128LEU HD1275657 6.823 8.919 19.163 -0.9998 -1.4727 2.9501 + 128LEU HD1375658 6.760 9.091 19.160 0.1501 -1.4196 -1.5342 + 128LEU CD275659 6.966 9.207 19.320 0.0600 0.8601 -0.0264 + 128LEU HD2175660 6.935 9.285 19.247 -0.8021 1.2697 0.7511 + 128LEU HD2275661 7.064 9.233 19.365 0.2843 -0.6018 0.3711 + 128LEU HD2375662 6.884 9.208 19.395 0.5881 1.0623 0.5532 + 128LEU C75663 7.240 8.899 19.453 0.4220 -0.1307 -1.0424 + 128LEU O75664 7.256 8.951 19.564 0.4435 -0.6751 -0.0112 + 129LYS N75665 7.271 8.770 19.432 -0.5262 -0.3760 0.4296 + 129LYS HN75666 7.265 8.734 19.339 -2.2631 -1.5934 0.9718 + 129LYS CA75667 7.323 8.679 19.534 0.0924 -0.7993 -0.4627 + 129LYS HA75668 7.258 8.683 19.620 2.1092 2.3884 1.1004 + 129LYS CB75669 7.336 8.538 19.473 -0.7815 -1.1108 -0.3396 + 129LYS HB175670 7.410 8.522 19.392 -0.3969 -0.4524 -0.1223 + 129LYS HB275671 7.240 8.508 19.424 -1.0594 -1.9297 0.6512 + 129LYS CG75672 7.371 8.434 19.587 0.1411 -0.0064 -0.3929 + 129LYS HG175673 7.474 8.443 19.628 1.1288 0.7895 -2.8739 + 129LYS HG275674 7.377 8.334 19.540 2.5186 -0.5732 0.9789 + 129LYS CD75675 7.265 8.438 19.704 0.3735 -0.4003 0.8160 + 129LYS HD175676 7.160 8.447 19.668 -0.7041 -0.0260 3.7260 + 129LYS HD275677 7.284 8.533 19.759 1.6224 -0.0916 -0.1216 + 129LYS CE75678 7.264 8.330 19.815 0.0537 0.0805 0.2488 + 129LYS HE175679 7.245 8.226 19.778 0.9768 0.7478 -2.3193 + 129LYS HE275680 7.183 8.359 19.885 0.5295 1.3893 0.2830 + 129LYS NZ75681 7.390 8.336 19.886 0.5005 0.1057 0.1069 + 129LYS HZ175682 7.474 8.296 19.839 -0.1082 -1.4776 0.2887 + 129LYS HZ275683 7.383 8.285 19.977 -0.8030 -0.1299 -0.1083 + 129LYS HZ375684 7.407 8.434 19.915 -1.8103 0.3604 0.8357 + 129LYS C75685 7.461 8.725 19.595 0.1929 0.7154 -0.5555 + 129LYS O75686 7.479 8.739 19.715 -0.2409 -0.0738 0.0749 + 130ALA N75687 7.558 8.755 19.498 0.5763 -0.0199 0.4815 + 130ALA HN75688 7.540 8.727 19.404 -0.6701 0.1167 0.6655 + 130ALA CA75689 7.687 8.812 19.537 0.2418 0.2471 -0.6243 + 130ALA HA75690 7.719 8.743 19.613 -0.1851 1.3500 0.6020 + 130ALA CB75691 7.774 8.807 19.409 -0.6168 -0.2972 -0.0766 + 130ALA HB175692 7.874 8.849 19.433 -0.0202 -0.5844 -1.9204 + 130ALA HB275693 7.742 8.881 19.332 -0.4373 0.7716 0.8401 + 130ALA HB375694 7.757 8.703 19.375 -0.0100 -0.0666 -1.1169 + 130ALA C75695 7.673 8.952 19.595 -0.1409 -0.8067 -0.4653 + 130ALA O75696 7.736 8.980 19.698 -0.1683 0.7589 0.0503 + 131VAL N75697 7.590 9.048 19.538 -0.3328 0.4252 0.4770 + 131VAL HN75698 7.533 9.011 19.465 1.3726 0.0801 -0.7456 + 131VAL CA75699 7.569 9.181 19.586 -0.1959 0.0773 -0.0655 + 131VAL HA75700 7.663 9.233 19.596 -0.6870 0.6281 2.1614 + 131VAL CB75701 7.494 9.259 19.482 0.5943 -0.4537 0.1818 + 131VAL HB75702 7.407 9.203 19.443 0.2562 -0.7550 1.3156 + 131VAL CG175703 7.427 9.388 19.535 -0.3029 -0.4071 0.0829 + 131VAL HG1175704 7.496 9.451 19.595 -1.1496 0.4407 0.1904 + 131VAL HG1275705 7.343 9.359 19.601 -1.2005 -0.9353 -1.2537 + 131VAL HG1375706 7.386 9.452 19.453 0.4927 0.0910 0.0595 + 131VAL CG275707 7.590 9.280 19.359 -0.5139 0.2607 0.5004 + 131VAL HG2175708 7.633 9.192 19.307 -0.8051 -0.5507 1.5844 + 131VAL HG2275709 7.676 9.336 19.402 1.1067 -1.4864 -0.3370 + 131VAL HG2375710 7.545 9.342 19.278 0.2946 1.6998 1.1108 + 131VAL C75711 7.510 9.188 19.726 0.6558 -0.7365 0.5352 + 131VAL O75712 7.562 9.267 19.807 0.0092 -0.1007 -0.0125 + 132VAL N75713 7.401 9.118 19.756 0.5978 -0.2960 -0.3974 + 132VAL HN75714 7.373 9.057 19.683 0.8191 0.0821 -0.8017 + 132VAL CA75715 7.301 9.139 19.869 0.1540 -0.2716 0.5315 + 132VAL HA75716 7.286 9.245 19.876 0.7103 -0.1280 -0.2378 + 132VAL CB75717 7.159 9.094 19.829 -0.5537 -0.9476 -0.0137 + 132VAL HB75718 7.164 8.990 19.790 -1.2077 -1.4266 1.1344 + 132VAL CG175719 7.061 9.094 19.950 0.0710 0.1521 -0.0875 + 132VAL HG1175720 7.039 9.192 19.998 -1.8906 -0.2704 -0.0608 + 132VAL HG1275721 7.098 9.025 20.029 -0.6129 0.9666 0.9676 + 132VAL HG1375722 6.963 9.062 19.908 0.2857 -0.5395 -0.0656 + 132VAL CG275723 7.108 9.192 19.721 0.6413 0.4746 0.1228 + 132VAL HG2175724 7.009 9.156 19.687 1.5417 -3.8369 1.5334 + 132VAL HG2275725 7.176 9.197 19.633 0.3504 -0.5954 -0.1728 + 132VAL HG2375726 7.094 9.296 19.758 -2.1677 1.0894 -2.2696 + 132VAL C75727 7.346 9.086 20.000 -0.3448 0.9275 0.4472 + 132VAL O75728 7.306 9.128 20.105 0.7201 -0.3265 0.1287 + 133ASN N75729 7.446 8.992 19.984 -0.2650 0.1643 -0.6218 + 133ASN HN75730 7.476 8.977 19.890 0.7556 -1.6170 -0.0421 + 133ASN CA75731 7.506 8.919 20.088 -0.0581 -0.2973 -0.0059 + 133ASN HA75732 7.578 8.850 20.045 -0.2570 -1.0283 0.7975 + 133ASN CB75733 7.590 9.019 20.176 -0.8813 0.1562 -0.0008 + 133ASN HB175734 7.529 9.090 20.237 -0.1581 1.2393 -0.5032 + 133ASN HB275735 7.639 9.089 20.105 -1.0948 -1.0746 -1.3953 + 133ASN CG75736 7.687 8.954 20.273 -0.5569 -0.2401 -0.4890 + 133ASN OD175737 7.715 8.835 20.257 0.0904 -0.2446 -0.5463 + 133ASN ND275738 7.753 9.030 20.366 -0.2768 -0.4154 0.1059 + 133ASN HD2175739 7.795 8.986 20.445 2.2791 2.0709 0.2928 + 133ASN HD2275740 7.710 9.120 20.376 0.6342 0.1029 -0.5088 + 133ASN C75741 7.413 8.831 20.159 0.1735 -0.3064 0.6485 + 133ASN O75742 7.358 8.738 20.098 -0.0121 0.0821 -0.8657 + 134SER N75743 7.381 8.855 20.286 -0.1389 0.3260 0.2201 + 134SER HN75744 7.414 8.941 20.324 -1.6468 0.9237 0.2709 + 134SER CA75745 7.310 8.764 20.375 -0.2596 -0.2772 0.1312 + 134SER HA75746 7.302 8.667 20.328 -2.3440 -0.7242 1.2792 + 134SER CB75747 7.379 8.738 20.513 -0.7247 0.8271 0.4837 + 134SER HB175748 7.324 8.659 20.568 -0.6838 -0.1301 -0.7889 + 134SER HB275749 7.386 8.828 20.578 0.1716 0.1790 1.3176 + 134SER OG75750 7.510 8.684 20.490 0.1185 0.1827 -0.4643 + 134SER HG175751 7.542 8.660 20.577 -0.8139 -0.4374 -0.2794 + 134SER C75752 7.159 8.806 20.401 0.3285 0.8582 0.3850 + 134SER O75753 7.098 8.751 20.492 -0.2344 0.5578 0.0980 + 135GLU N75754 7.119 8.911 20.325 -0.1269 0.0446 0.1320 + 135GLU HN75755 7.177 8.960 20.260 -0.7729 -0.0508 -0.5261 + 135GLU CA75756 6.988 8.983 20.339 0.1382 0.9050 0.5440 + 135GLU HA75757 6.932 8.956 20.427 2.3996 0.1361 1.8503 + 135GLU CB75758 7.014 9.138 20.341 -0.1681 -0.8872 -0.1671 + 135GLU HB175759 6.919 9.193 20.328 -0.7057 -1.7223 0.0864 + 135GLU HB275760 7.087 9.173 20.266 0.2771 -1.2672 0.0850 + 135GLU CG75761 7.065 9.186 20.479 0.0130 -0.3287 0.2822 + 135GLU HG175762 7.062 9.297 20.471 1.4521 -0.1025 2.1062 + 135GLU HG275763 7.171 9.162 20.503 -0.9236 -2.9609 2.2018 + 135GLU CD75764 6.982 9.146 20.601 0.7896 -0.6747 0.1894 + 135GLU OE175765 7.031 9.090 20.699 -0.1470 0.1454 -0.2206 + 135GLU OE275766 6.858 9.168 20.590 -0.0758 -0.1896 -0.1521 + 135GLU C75767 6.904 8.946 20.216 0.9386 -0.1170 0.3283 + 135GLU O75768 6.796 9.013 20.197 -0.4454 0.0732 0.4609 + 136ILE N75769 6.928 8.836 20.141 0.3366 -0.1496 -0.2786 + 136ILE HN75770 6.999 8.778 20.180 1.0412 1.1842 0.5469 + 136ILE CA75771 6.864 8.797 20.022 -0.5600 0.2658 -0.3682 + 136ILE HA75772 6.825 8.886 19.977 -2.5168 0.7677 2.1112 + 136ILE CB75773 6.959 8.721 19.916 -0.3000 -0.6410 -0.2818 + 136ILE HB75774 7.049 8.785 19.906 -0.1336 -0.8089 0.1038 + 136ILE CG275775 6.993 8.576 19.960 0.1932 -0.1099 -0.0139 + 136ILE HG2175776 6.905 8.508 19.964 0.1451 0.0033 1.0166 + 136ILE HG2275777 7.049 8.559 20.054 2.7499 -0.7164 -1.5303 + 136ILE HG2375778 7.057 8.543 19.874 -1.7017 0.8503 -1.8715 + 136ILE CG175779 6.896 8.709 19.773 -0.1591 0.4149 0.9913 + 136ILE HG1175780 6.798 8.660 19.791 0.4575 -1.0242 0.6185 + 136ILE HG1275781 6.959 8.655 19.699 -1.1321 -1.1177 1.2307 + 136ILE CD75782 6.875 8.844 19.694 0.2636 0.1589 -0.2042 + 136ILE HD175783 6.965 8.909 19.694 -0.1684 0.7977 0.8953 + 136ILE HD275784 6.796 8.899 19.750 2.5395 3.9679 -0.4032 + 136ILE HD375785 6.828 8.829 19.595 3.3627 -4.2658 -1.3241 + 136ILE C75786 6.735 8.721 20.041 -0.1190 1.1863 -0.5562 + 136ILE O75787 6.651 8.703 19.955 0.5102 -0.0171 0.1378 + 137GLU N75788 6.703 8.667 20.164 0.2991 -0.1248 0.4349 + 137GLU HN75789 6.769 8.669 20.239 0.6467 -1.4451 0.1703 + 137GLU CA75790 6.581 8.603 20.205 -0.4936 -0.0591 0.2991 + 137GLU HA75791 6.547 8.546 20.120 2.6159 -1.4478 -0.1209 + 137GLU CB75792 6.608 8.476 20.293 0.1145 -0.0583 -0.1242 + 137GLU HB175793 6.510 8.435 20.324 0.6294 0.2601 2.1177 + 137GLU HB275794 6.663 8.492 20.388 0.4405 -3.2693 0.3343 + 137GLU CG75795 6.684 8.374 20.211 0.1740 -0.3031 -0.0461 + 137GLU HG175796 6.786 8.414 20.192 0.5740 -1.1211 0.3171 + 137GLU HG275797 6.635 8.356 20.113 -2.4580 -0.1989 1.1732 + 137GLU CD75798 6.702 8.241 20.283 -0.5215 -0.0286 -0.0392 + 137GLU OE175799 6.792 8.213 20.364 -0.1827 0.1561 -0.4345 + 137GLU OE275800 6.620 8.153 20.248 0.9243 0.2597 0.4200 + 137GLU C75801 6.473 8.694 20.255 -0.6148 0.0292 -0.4627 + 137GLU O75802 6.369 8.644 20.297 -0.8667 -0.7807 0.5688 + 138LYS N75803 6.498 8.827 20.260 -0.4640 0.0273 -0.5612 + 138LYS HN75804 6.588 8.864 20.243 -0.1469 -0.1727 0.6163 + 138LYS CA75805 6.392 8.927 20.296 0.0274 0.3809 -0.5951 + 138LYS HA75806 6.335 8.882 20.376 -1.1517 -3.0844 -3.1273 + 138LYS CB75807 6.469 9.055 20.333 0.4442 0.3505 0.4781 + 138LYS HB175808 6.392 9.135 20.343 0.0417 0.1626 -0.8033 + 138LYS HB275809 6.519 9.094 20.241 -0.8973 -0.8883 -0.8257 + 138LYS CG75810 6.569 9.055 20.450 0.1244 -0.1620 -0.5414 + 138LYS HG175811 6.625 9.150 20.456 -1.7842 1.0293 -0.8213 + 138LYS HG275812 6.648 8.979 20.432 0.2810 -0.5764 1.6188 + 138LYS CD75813 6.500 9.032 20.585 0.5463 0.1217 0.6343 + 138LYS HD175814 6.405 8.974 20.578 -1.3291 3.0574 0.1467 + 138LYS HD275815 6.487 9.134 20.627 1.3494 0.0148 1.1668 + 138LYS CE75816 6.599 8.945 20.677 0.1713 -0.7372 0.4300 + 138LYS HE175817 6.658 8.871 20.618 -0.6694 -0.7307 -0.4407 + 138LYS HE275818 6.538 8.885 20.747 0.8091 -1.5902 0.2781 + 138LYS NZ75819 6.705 9.026 20.744 -0.5460 0.3047 -0.2156 + 138LYS HZ175820 6.771 9.076 20.681 -0.3047 -0.0990 -0.2841 + 138LYS HZ275821 6.763 8.962 20.802 2.4362 3.6634 0.9398 + 138LYS HZ375822 6.668 9.092 20.816 -1.4713 -1.0902 0.6408 + 138LYS C75823 6.283 8.941 20.186 0.1361 0.3667 0.1762 + 138LYS O75824 6.307 8.910 20.072 0.4365 0.2104 0.0127 + 139THR N75825 6.165 8.989 20.212 -0.5205 0.8322 -0.1753 + 139THR HN75826 6.139 9.020 20.303 -0.4030 -0.3157 0.2722 + 139THR CA75827 6.045 8.976 20.119 -0.0831 0.5930 -0.3912 + 139THR HA75828 6.046 8.893 20.051 -0.1066 -0.9763 1.4282 + 139THR CB75829 5.911 8.970 20.207 -0.3231 0.0009 0.4230 + 139THR HB75830 5.825 8.983 20.139 0.1950 0.5695 -0.1367 + 139THR OG175831 5.889 9.080 20.296 -0.7042 0.1591 -0.2240 + 139THR HG175832 5.795 9.080 20.311 -0.8179 0.1675 -0.8837 + 139THR CG275833 5.902 8.838 20.273 0.8998 -0.3123 0.0595 + 139THR HG2175834 5.986 8.805 20.338 0.7454 -0.8239 0.0038 + 139THR HG2275835 5.891 8.756 20.200 -1.3075 0.3287 -0.3996 + 139THR HG2375836 5.811 8.831 20.337 1.7822 -1.2444 1.2624 + 139THR C75837 6.027 9.099 20.036 -0.4783 0.0416 -0.2272 + 139THR O75838 5.918 9.149 20.003 -0.0956 -0.2787 -0.0312 + 140TYR N75839 6.141 9.166 20.015 -0.2152 0.1085 0.7540 + 140TYR HN75840 6.226 9.120 20.040 0.1095 0.8519 1.0294 + 140TYR CA75841 6.143 9.295 19.939 0.7118 -0.9477 -1.2735 + 140TYR HA75842 6.063 9.347 19.990 -0.3167 -1.9368 -1.8372 + 140TYR CB75843 6.281 9.372 19.948 -0.2613 -0.1147 0.1899 + 140TYR HB175844 6.275 9.471 19.898 -0.8355 0.0146 0.5106 + 140TYR HB275845 6.344 9.305 19.887 2.2240 0.7868 1.5923 + 140TYR CG75846 6.338 9.389 20.080 0.0314 0.3882 -0.0204 + 140TYR CD175847 6.266 9.442 20.189 0.0216 -0.0003 -0.2511 + 140TYR HD175848 6.164 9.472 20.170 -0.8360 -1.2324 1.9919 + 140TYR CE175849 6.326 9.458 20.316 0.0692 0.0490 0.0699 + 140TYR HE175850 6.268 9.492 20.400 -0.2066 0.8964 -0.4512 + 140TYR CZ75851 6.459 9.417 20.334 -0.6140 -0.6608 0.7998 + 140TYR OH75852 6.494 9.429 20.470 0.0338 -1.1302 -0.1281 + 140TYR HH75853 6.415 9.416 20.524 -0.2464 1.9140 0.4204 + 140TYR CD275854 6.472 9.371 20.103 0.3258 0.1445 0.6415 + 140TYR HD275855 6.520 9.324 20.019 -2.0374 -0.4900 -0.4320 + 140TYR CE275856 6.543 9.391 20.219 -0.0367 0.0981 -0.0986 + 140TYR HE275857 6.642 9.348 20.224 -0.4192 -1.2000 -2.3831 + 140TYR C75858 6.091 9.297 19.797 -0.0429 0.2231 -0.2143 + 140TYR O75859 6.010 9.384 19.757 -0.3577 -0.0493 0.4097 + 141SER N75860 6.132 9.196 19.713 0.3882 0.0115 0.4752 + 141SER HN75861 6.196 9.125 19.742 1.4844 0.9801 0.4823 + 141SER CA75862 6.102 9.183 19.571 0.4734 -0.0470 -0.3942 + 141SER HA75863 6.099 9.280 19.523 -0.7430 1.2564 2.1040 + 141SER CB75864 6.202 9.100 19.493 -0.0272 0.3161 -0.8912 + 141SER HB175865 6.199 8.994 19.525 -0.1458 -0.0165 -1.9645 + 141SER HB275866 6.304 9.133 19.522 0.0453 0.4397 -1.2775 + 141SER OG75867 6.186 9.095 19.355 0.2768 0.0629 0.6977 + 141SER HG175868 6.256 9.151 19.322 0.6855 -0.1218 1.2427 + 141SER C75869 5.966 9.130 19.557 -0.6663 -0.1850 -0.5099 + 141SER O75870 5.901 9.163 19.459 -0.0530 -0.3805 -0.2830 + 142LEU N75871 5.908 9.053 19.654 -0.1933 0.9083 0.4427 + 142LEU HN75872 5.969 9.016 19.723 1.4970 2.9668 0.1608 + 142LEU CA75873 5.774 9.007 19.651 -0.0411 0.3451 -0.1948 + 142LEU HA75874 5.757 8.955 19.559 -0.3582 1.8136 -0.9978 + 142LEU CB75875 5.755 8.905 19.771 0.1572 -0.3560 0.0712 + 142LEU HB175876 5.647 8.883 19.782 -0.0068 -0.5890 -1.7020 + 142LEU HB275877 5.799 8.954 19.861 1.5692 0.5318 -1.0462 + 142LEU CG75878 5.830 8.773 19.752 -0.5636 0.0742 0.3906 + 142LEU HG75879 5.933 8.793 19.715 0.1352 -3.2725 0.2254 + 142LEU CD175880 5.839 8.698 19.886 -0.4288 -0.2870 1.2952 + 142LEU HD1175881 5.921 8.748 19.942 0.3127 -0.0371 0.0169 + 142LEU HD1275882 5.860 8.589 19.878 -2.4653 -0.6432 -0.1350 + 142LEU HD1375883 5.747 8.709 19.948 -1.0380 -1.4682 0.6371 + 142LEU CD275884 5.763 8.684 19.645 -0.5288 -0.2955 0.1595 + 142LEU HD2175885 5.837 8.638 19.576 -0.4566 -0.9813 0.6880 + 142LEU HD2275886 5.682 8.734 19.587 0.3365 -2.0068 -2.7235 + 142LEU HD2375887 5.716 8.601 19.700 -0.2284 0.7992 2.1493 + 142LEU C75888 5.667 9.121 19.676 -0.6951 0.3800 0.2308 + 142LEU O75889 5.551 9.119 19.641 0.1394 0.4491 -0.0538 + 143GLY N75890 5.719 9.233 19.735 0.0801 -0.1773 -0.7183 + 143GLY HN75891 5.816 9.221 19.752 -0.0761 -2.4098 -1.1101 + 143GLY CA75892 5.648 9.361 19.746 -0.3365 -0.2221 -0.3710 + 143GLY HA175893 5.696 9.428 19.816 -1.3356 -1.0505 1.1563 + 143GLY HA275894 5.551 9.334 19.784 -0.4331 0.8399 0.1626 + 143GLY C75895 5.603 9.433 19.622 -0.5718 0.1059 -0.1174 + 143GLY O75896 5.517 9.512 19.618 -0.1368 0.2147 -0.3164 + 144GLY N75897 5.672 9.404 19.512 -0.4356 -0.0786 -0.6077 + 144GLY HN75898 5.734 9.327 19.525 1.2562 1.1180 -1.2862 + 144GLY CA75899 5.669 9.468 19.380 0.5302 -0.0807 0.1723 + 144GLY HA175900 5.768 9.501 19.352 0.6742 -1.0958 -0.5498 + 144GLY HA275901 5.584 9.534 19.366 0.5412 -0.3307 -1.1588 + 144GLY C75902 5.634 9.366 19.273 0.3531 0.5594 1.2281 + 144GLY O75903 5.658 9.384 19.151 0.0143 0.1527 -0.2929 + 145CYS N75904 5.587 9.250 19.326 1.0652 0.4985 -0.1554 + 145CYS HN75905 5.559 9.238 19.421 0.0462 2.4833 -0.1529 + 145CYS CA75906 5.558 9.136 19.238 0.4052 -0.2458 -0.3376 + 145CYS HA75907 5.614 9.153 19.147 -0.6815 0.8407 -0.8163 + 145CYS CB75908 5.601 9.000 19.289 0.6936 1.1948 0.4488 + 145CYS HB175909 5.540 8.930 19.227 0.2582 2.5147 -0.6653 + 145CYS HB275910 5.575 8.984 19.396 -0.7525 -1.4220 -0.2067 + 145CYS SG75911 5.781 8.972 19.256 -0.1481 0.0588 -0.1373 + 145CYS HG175912 5.829 9.092 19.283 0.9960 -0.1224 -1.2505 + 145CYS C75913 5.411 9.130 19.197 0.1416 -0.3366 0.4692 + 145CYS O75914 5.318 9.196 19.247 0.0753 0.6226 0.7588 + 146THR N75915 5.380 9.044 19.098 0.3635 0.4725 0.2649 + 146THR HN75916 5.447 8.990 19.048 0.7817 -0.4616 1.7614 + 146THR CA75917 5.246 9.032 19.042 0.1123 0.3427 -0.1978 + 146THR HA75918 5.216 9.133 19.018 0.7808 0.3839 -0.9052 + 146THR CB75919 5.259 8.968 18.906 0.8134 0.8071 0.2791 + 146THR HB75920 5.160 8.953 18.859 1.4955 -1.3103 -0.6520 + 146THR OG175921 5.336 8.846 18.927 -0.0272 -0.8066 -0.6209 + 146THR HG175922 5.272 8.774 18.917 -1.2793 0.3329 -1.0376 + 146THR CG275923 5.346 9.052 18.809 -0.0049 0.0732 -0.7826 + 146THR HG2175924 5.308 9.154 18.790 0.3769 0.6001 1.0163 + 146THR HG2275925 5.372 8.990 18.721 -2.7266 -1.6663 -0.4834 + 146THR HG2375926 5.444 9.055 18.861 -0.1260 -1.1000 -0.4488 + 146THR C75927 5.150 8.953 19.128 0.1150 0.4038 -0.2569 + 146THR O75928 5.030 8.956 19.109 0.0363 0.4042 0.1953 + 147LEU N75929 5.209 8.892 19.232 0.0597 0.3043 0.4077 + 147LEU HN75930 5.307 8.878 19.214 -0.6170 -1.8684 -2.2578 + 147LEU CA75931 5.149 8.813 19.346 -0.2161 -0.1068 0.2280 + 147LEU HA75932 5.056 8.768 19.314 -1.7878 0.4544 3.6329 + 147LEU CB75933 5.237 8.697 19.394 0.0183 0.3681 -0.4774 + 147LEU HB175934 5.339 8.736 19.417 0.2031 0.4184 -1.3751 + 147LEU HB275935 5.255 8.632 19.306 -1.9638 -1.3982 0.3254 + 147LEU CG75936 5.174 8.620 19.515 0.3419 0.2896 -0.0839 + 147LEU HG75937 5.135 8.693 19.590 -1.7118 0.1116 -0.8966 + 147LEU CD175938 5.044 8.537 19.482 -0.0777 0.6350 -0.5999 + 147LEU HD1175939 4.958 8.597 19.446 0.5618 1.8215 -0.2121 + 147LEU HD1275940 5.004 8.488 19.573 0.7637 -1.2252 -1.1937 + 147LEU HD1375941 5.067 8.451 19.416 0.6093 -1.5388 2.2896 + 147LEU CD275942 5.274 8.529 19.586 -0.3765 0.8550 0.1110 + 147LEU HD2175943 5.228 8.466 19.664 1.3797 -0.3979 0.1835 + 147LEU HD2275944 5.355 8.590 19.631 0.9114 -1.4584 1.0512 + 147LEU HD2375945 5.318 8.466 19.506 -1.4214 2.1600 -1.5631 + 147LEU C75946 5.105 8.904 19.456 -0.0356 -0.4934 0.3820 + 147LEU O75947 5.188 8.966 19.521 -0.5042 -0.2605 -0.3616 + 148THR N75948 4.975 8.907 19.486 -0.1912 -0.0605 -0.4254 + 148THR HN75949 4.904 8.844 19.458 -1.1341 0.9081 -0.2786 + 148THR CA75950 4.918 9.019 19.561 0.6352 -0.8903 -0.1879 + 148THR HA75951 4.964 9.114 19.537 -2.3144 0.7666 0.2151 + 148THR CB75952 4.768 9.033 19.526 0.0966 -0.8602 0.1150 + 148THR HB75953 4.721 9.104 19.597 -0.1853 -2.7037 1.8870 + 148THR OG175954 4.699 8.906 19.536 0.0589 -0.1006 -0.2426 + 148THR HG175955 4.605 8.924 19.538 -0.1094 -0.9623 1.4586 + 148THR CG275956 4.753 9.085 19.386 -0.7717 0.1265 0.4744 + 148THR HG2175957 4.786 9.188 19.361 -3.5783 1.3798 1.5299 + 148THR HG2275958 4.648 9.084 19.348 -0.7802 1.6307 0.4005 + 148THR HG2375959 4.811 9.025 19.313 -1.4513 1.6437 -1.4363 + 148THR C75960 4.923 9.014 19.709 -0.2869 0.0863 -0.3767 + 148THR O75961 4.898 9.116 19.779 -0.6600 -0.2875 -0.2977 + 149ILE N75962 4.969 8.897 19.765 0.2389 0.2032 0.3499 + 149ILE HN75963 5.000 8.819 19.711 0.2421 -0.3462 1.1180 + 149ILE CA75964 4.960 8.866 19.910 0.5755 -0.1105 0.5019 + 149ILE HA75965 4.948 8.965 19.953 0.7265 0.8603 -1.6008 + 149ILE CB75966 4.836 8.791 19.946 -0.0672 -0.8987 0.5472 + 149ILE HB75967 4.758 8.869 19.937 1.2749 0.2676 -1.8443 + 149ILE CG275968 4.785 8.695 19.839 0.2008 0.0906 0.2952 + 149ILE HG2175969 4.689 8.647 19.867 0.0094 -1.1699 -2.2068 + 149ILE HG2275970 4.857 8.615 19.812 0.2774 -0.2735 1.4927 + 149ILE HG2375971 4.751 8.744 19.746 -0.9541 -0.6038 0.3292 + 149ILE CG175972 4.834 8.748 20.091 -0.5451 0.4380 -0.0417 + 149ILE HG1175973 4.918 8.675 20.098 -1.3772 -0.5485 -0.1155 + 149ILE HG1275974 4.739 8.696 20.114 -0.9382 1.2814 0.2631 + 149ILE CD75975 4.835 8.848 20.204 0.1073 -0.0292 -0.2544 + 149ILE HD175976 4.777 8.804 20.288 -1.3770 -0.3171 -1.3840 + 149ILE HD275977 4.790 8.943 20.170 1.4735 -0.3504 -3.3151 + 149ILE HD375978 4.938 8.862 20.242 0.1326 -0.4633 -0.1529 + 149ILE C75979 5.088 8.798 19.959 -0.2865 0.5794 0.4400 + 149ILE O75980 5.131 8.708 19.887 -0.1649 0.0526 0.2446 + 150VAL N75981 5.155 8.835 20.066 -0.2340 0.3244 -0.5073 + 150VAL HN75982 5.127 8.908 20.126 -1.5495 0.2829 -1.0441 + 150VAL CA75983 5.289 8.777 20.109 0.4899 -0.1510 0.0790 + 150VAL HA75984 5.341 8.736 20.024 2.3405 1.3794 0.4078 + 150VAL CB75985 5.391 8.874 20.163 0.5057 -0.0562 0.3121 + 150VAL HB75986 5.356 8.917 20.260 1.5029 -0.2250 0.7586 + 150VAL CG175987 5.518 8.794 20.184 0.5245 -0.0127 -0.2653 + 150VAL HG1175988 5.511 8.730 20.274 -1.3276 1.1899 0.5011 + 150VAL HG1275989 5.596 8.865 20.217 1.2702 -0.2915 -1.3552 + 150VAL HG1375990 5.562 8.735 20.101 1.2351 -0.8722 0.6950 + 150VAL CG275991 5.407 8.972 20.044 -0.2286 0.7998 0.3894 + 150VAL HG2175992 5.482 9.044 20.082 1.3235 -0.3881 -0.3245 + 150VAL HG2275993 5.306 9.018 20.033 -0.3320 0.5297 0.1932 + 150VAL HG2375994 5.440 8.929 19.947 -0.5193 1.2474 0.0888 + 150VAL C75995 5.271 8.665 20.216 -0.1152 0.0802 -0.0287 + 150VAL O75996 5.221 8.684 20.327 0.0730 0.0677 0.1820 + 151ALA N75997 5.322 8.540 20.189 -0.1820 -0.2156 0.1780 + 151ALA HN75998 5.372 8.528 20.103 0.5811 1.2689 0.3696 + 151ALA CA75999 5.290 8.425 20.276 -0.0280 -0.1691 -0.2042 + 151ALA HA76000 5.184 8.429 20.296 -0.6439 -1.2707 -2.8064 + 151ALA CB76001 5.319 8.301 20.193 0.8199 0.0456 0.4410 + 151ALA HB176002 5.428 8.279 20.192 0.9974 0.8887 -0.1663 + 151ALA HB276003 5.278 8.309 20.090 1.8035 2.3515 0.1671 + 151ALA HB376004 5.266 8.217 20.242 0.7501 0.0850 0.4346 + 151ALA C76005 5.375 8.425 20.405 -0.1982 -0.1478 -0.3406 + 151ALA O76006 5.326 8.386 20.512 -0.0014 -0.2390 0.8220 + 152PRO N76007 5.505 8.464 20.421 0.1265 0.5255 0.3964 + 152PRO CD76008 5.608 8.438 20.320 -0.0040 -0.0396 -0.5618 + 152PRO HD176009 5.612 8.495 20.224 2.2878 -0.4853 -0.7910 + 152PRO HD276010 5.601 8.335 20.278 -0.5825 0.3420 -1.4456 + 152PRO CA76011 5.559 8.491 20.554 0.6607 0.4395 -0.1953 + 152PRO HA76012 5.540 8.399 20.608 -3.9751 0.1928 -1.7430 + 152PRO CB76013 5.701 8.544 20.532 0.1309 0.4096 0.6677 + 152PRO HB176014 5.761 8.511 20.619 2.9507 0.4231 -1.1332 + 152PRO HB276015 5.711 8.655 20.523 -1.3104 0.5456 0.4791 + 152PRO CG76016 5.743 8.469 20.399 0.2957 -0.4729 0.0198 + 152PRO HG176017 5.818 8.529 20.344 -2.4821 2.3201 -1.0046 + 152PRO HG276018 5.791 8.372 20.425 -0.4441 -0.5886 1.0475 + 152PRO C76019 5.482 8.596 20.630 -0.3672 -0.5549 0.4533 + 152PRO O76020 5.406 8.679 20.579 0.3505 0.8147 0.5107 + 153GLY N76021 5.501 8.589 20.767 0.3343 0.0186 0.0541 + 153GLY HN76022 5.549 8.507 20.796 2.3424 0.7844 -0.9348 + 153GLY CA76023 5.458 8.687 20.871 0.0328 -0.0903 0.1137 + 153GLY HA176024 5.503 8.783 20.847 0.6181 -0.6661 -1.1668 + 153GLY HA276025 5.498 8.652 20.965 -0.2215 0.1692 0.3208 + 153GLY C76026 5.304 8.704 20.887 0.1261 0.6024 0.1268 + 153GLY O76027 5.220 8.633 20.826 0.2597 -0.2057 0.5670 + 154PRO N76028 5.266 8.795 20.974 0.1383 0.5819 -0.2086 + 154PRO CD76029 5.347 8.843 21.082 0.0587 -0.3499 0.8973 + 154PRO HD176030 5.423 8.907 21.031 -3.2851 1.0436 -2.9083 + 154PRO HD276031 5.382 8.757 21.142 0.5598 -1.0209 -0.3131 + 154PRO CA76032 5.121 8.802 21.006 -0.0602 0.5590 -0.1010 + 154PRO HA76033 5.090 8.715 21.061 -1.5458 -0.3040 -2.1864 + 154PRO CB76034 5.125 8.932 21.089 -0.1623 0.3297 -0.5347 + 154PRO HB176035 5.034 8.941 21.153 -1.9506 1.8771 -3.1019 + 154PRO HB276036 5.129 9.022 21.025 0.9986 0.8610 0.2520 + 154PRO CG76037 5.252 8.922 21.175 0.4574 0.1605 0.0655 + 154PRO HG176038 5.303 9.014 21.211 1.3813 0.1634 -1.1939 + 154PRO HG276039 5.222 8.855 21.259 -0.5066 -0.3967 -0.6982 + 154PRO C76040 5.026 8.823 20.895 -0.2574 0.3213 0.5420 + 154PRO O76041 5.060 8.877 20.789 -0.3438 -0.2987 -0.3063 + 155HSD N76042 4.894 8.781 20.915 -0.4946 0.0644 0.0753 + 155HSD HN76043 4.867 8.764 21.009 0.3404 1.6453 0.6425 + 155HSD CA76044 4.795 8.764 20.808 -0.1329 0.6899 -0.8907 + 155HSD HA76045 4.834 8.692 20.738 3.6132 1.6560 -0.0364 + 155HSD CB76046 4.663 8.699 20.854 0.0955 -0.1384 0.0982 + 155HSD HB176047 4.681 8.605 20.911 0.4596 2.0084 3.8858 + 155HSD HB276048 4.603 8.669 20.766 -1.2607 -0.2922 1.0488 + 155HSD ND176049 4.512 8.897 20.888 -0.1385 -0.3803 -0.2703 + 155HSD HD176050 4.531 8.939 20.799 1.9025 -2.1539 -0.7457 + 155HSD CG76051 4.574 8.787 20.945 0.4018 -0.1298 -0.0709 + 155HSD CE176052 4.425 8.952 20.976 0.4477 0.0315 0.0520 + 155HSD HE176053 4.364 9.042 20.966 -0.1484 -0.5341 -1.9254 + 155HSD NE276054 4.424 8.872 21.083 0.5683 0.3691 -0.1006 + 155HSD CD276055 4.512 8.769 21.062 -0.1268 0.8771 -0.3197 + 155HSD HD276056 4.526 8.691 21.137 0.5971 0.8932 -0.4395 + 155HSD C76057 4.762 8.877 20.722 -0.1534 -0.2173 -0.6513 + 155HSD O76058 4.776 9.000 20.745 0.0551 -0.4874 -0.1001 + 156GLY N76059 4.712 8.844 20.603 0.3280 -0.0569 -0.4307 + 156GLY HN76060 4.695 8.751 20.571 0.4649 0.5050 -2.2579 + 156GLY CA76061 4.679 8.954 20.506 0.3150 -0.2145 -0.1308 + 156GLY HA176062 4.634 8.897 20.427 -0.4516 0.9386 -0.5440 + 156GLY HA276063 4.770 8.995 20.465 0.5250 -0.1550 0.3782 + 156GLY C76064 4.568 9.052 20.541 0.1102 0.5632 -0.0849 + 156GLY O76065 4.490 9.030 20.633 -0.1801 -0.3979 0.4762 + 157PRO N76066 4.557 9.161 20.466 -0.0851 -0.4898 -0.3745 + 157PRO CD76067 4.663 9.217 20.383 0.4406 -0.2887 -0.5318 + 157PRO HD176068 4.685 9.152 20.296 0.1263 0.7198 -1.3845 + 157PRO HD276069 4.753 9.237 20.444 1.6008 -0.3362 -2.1579 + 157PRO CA76070 4.444 9.251 20.468 -0.0651 -1.1086 0.2651 + 157PRO HA76071 4.436 9.313 20.556 -0.6739 -0.1860 -0.4200 + 157PRO CB76072 4.461 9.339 20.340 0.6592 0.0012 -0.3055 + 157PRO HB176073 4.402 9.433 20.339 -0.5456 -0.7143 1.1030 + 157PRO HB276074 4.432 9.277 20.253 1.5657 -0.9670 0.0629 + 157PRO CG76075 4.613 9.349 20.327 -0.4299 0.0277 -0.1818 + 157PRO HG176076 4.658 9.371 20.228 -0.0243 -0.2256 -0.0560 + 157PRO HG276077 4.643 9.433 20.394 1.1014 -2.0121 1.8722 + 157PRO C76078 4.307 9.187 20.466 -0.5983 0.4146 -0.0939 + 157PRO O76079 4.286 9.088 20.392 0.4069 0.2557 -0.3208 + 158THR N76080 4.205 9.230 20.545 -0.5310 0.0103 0.0291 + 158THR HN76081 4.216 9.293 20.622 0.0696 -0.9537 0.7463 + 158THR CA76082 4.065 9.183 20.534 -0.6090 1.2444 -0.4873 + 158THR HA76083 4.068 9.076 20.548 0.6570 1.4603 1.2826 + 158THR CB76084 3.975 9.243 20.644 -0.0045 -0.7842 -0.5672 + 158THR HB76085 3.872 9.206 20.623 -1.3328 2.5544 -0.5181 + 158THR OG176086 3.970 9.386 20.652 0.1396 -0.2058 -0.5080 + 158THR HG176087 3.884 9.401 20.691 0.3173 -1.3376 0.3969 + 158THR CG276088 4.022 9.195 20.785 -0.4473 -0.2351 -0.0212 + 158THR HG2176089 4.035 9.085 20.783 2.6181 0.0100 -2.2025 + 158THR HG2276090 3.947 9.216 20.864 -0.3315 -1.5008 0.4585 + 158THR HG2376091 4.124 9.235 20.808 -0.7722 0.2206 0.6541 + 158THR C76092 3.998 9.217 20.397 0.0088 -0.4344 -0.5206 + 158THR O76093 3.898 9.166 20.343 -0.6954 -0.7456 -0.0570 + 159VAL N76094 4.065 9.321 20.336 0.0629 0.2138 0.1842 + 159VAL HN76095 4.146 9.365 20.375 -0.9752 0.8911 1.7149 + 159VAL CA76096 4.030 9.368 20.201 -0.2304 1.2533 0.1478 + 159VAL HA76097 3.936 9.321 20.177 0.9775 -0.3777 -1.8358 + 159VAL CB76098 4.028 9.514 20.175 0.0960 -0.5574 0.5101 + 159VAL HB76099 4.004 9.544 20.071 2.0547 -1.0833 -0.1387 + 159VAL CG176100 3.923 9.584 20.258 -0.0613 0.0012 -0.5295 + 159VAL HG1176101 3.903 9.686 20.219 0.9531 0.8835 1.1410 + 159VAL HG1276102 3.953 9.595 20.364 1.5190 -2.0133 -0.7036 + 159VAL HG1376103 3.828 9.527 20.247 -0.0043 -0.1924 -0.0698 + 159VAL CG276104 4.170 9.580 20.209 -0.0314 -0.3167 0.2638 + 159VAL HG2176105 4.205 9.552 20.311 1.1705 -0.1630 -0.0832 + 159VAL HG2276106 4.154 9.690 20.212 0.2426 -0.2191 -1.1381 + 159VAL HG2376107 4.251 9.566 20.135 0.0619 -0.5649 0.4119 + 159VAL C76108 4.125 9.304 20.094 -0.1734 0.5063 -0.5036 + 159VAL O76109 4.126 9.353 19.981 -0.5853 0.2821 0.7621 + 160ILE N76110 4.207 9.198 20.127 -0.0771 -0.6526 0.0837 + 160ILE HN76111 4.221 9.158 20.217 3.4551 -4.0842 -1.6729 + 160ILE CA76112 4.304 9.143 20.027 0.7517 -0.1634 0.7000 + 160ILE HA76113 4.379 9.219 20.008 3.4323 -2.5031 1.2503 + 160ILE CB76114 4.399 9.031 20.088 0.3878 0.0989 -0.1961 + 160ILE HB76115 4.427 9.073 20.187 2.2525 0.0494 -0.6589 + 160ILE CG276116 4.313 8.906 20.121 -0.2353 0.2655 0.1161 + 160ILE HG2176117 4.297 8.837 20.035 -0.9687 -1.4127 1.5513 + 160ILE HG2276118 4.212 8.939 20.154 -0.2804 0.7555 -0.4857 + 160ILE HG2376119 4.359 8.840 20.197 -1.5952 0.9633 1.5798 + 160ILE CG176120 4.526 9.002 20.002 0.0806 0.2676 0.1961 + 160ILE HG1176121 4.502 8.942 19.911 1.3320 -0.4266 0.3155 + 160ILE HG1276122 4.592 8.940 20.065 -0.1920 2.5804 2.9567 + 160ILE CD76123 4.602 9.130 19.959 0.1294 0.3023 -0.0229 + 160ILE HD176124 4.546 9.182 19.878 2.2081 2.4484 -0.1734 + 160ILE HD276125 4.703 9.101 19.922 0.3204 -0.2648 0.9321 + 160ILE HD376126 4.629 9.199 20.041 0.4693 2.3235 -1.7392 + 160ILE C76127 4.248 9.090 19.892 -0.0630 -0.0666 0.6917 + 160ILE O76128 4.308 9.112 19.783 0.6804 -0.4344 -0.4092 + 161GLY N76129 4.133 9.026 19.894 -0.0588 0.5349 0.1863 + 161GLY HN76130 4.085 9.002 19.978 -0.1940 0.7046 0.1593 + 161GLY CA76131 4.054 9.003 19.777 -0.0890 0.1186 0.5851 + 161GLY HA176132 3.964 8.956 19.812 -0.4732 1.3998 1.3653 + 161GLY HA276133 4.114 8.940 19.714 1.8352 1.4444 0.9840 + 161GLY C76134 4.017 9.128 19.693 -0.5892 0.2907 -0.0903 + 161GLY O76135 4.041 9.132 19.573 0.1693 -0.1514 0.2967 + 162LEU N76136 3.972 9.242 19.754 -0.1950 0.0176 0.3653 + 162LEU HN76137 3.962 9.252 19.853 -0.1595 2.3515 0.1779 + 162LEU CA76138 3.949 9.374 19.687 0.2439 0.5688 0.1680 + 162LEU HA76139 3.873 9.357 19.612 0.0157 -0.6068 0.6509 + 162LEU CB76140 3.873 9.480 19.774 0.3608 -0.3707 -0.0924 + 162LEU HB176141 3.837 9.568 19.716 1.3605 -0.9443 -1.6641 + 162LEU HB276142 3.950 9.525 19.840 -0.1162 0.1005 0.1447 + 162LEU CG76143 3.755 9.431 19.867 0.3052 -0.0913 -0.8340 + 162LEU HG76144 3.786 9.333 19.908 -1.3250 -0.1912 0.2255 + 162LEU CD176145 3.714 9.534 19.975 -0.6872 0.2034 0.8800 + 162LEU HD1176146 3.800 9.564 20.039 -1.0009 -2.5128 2.7608 + 162LEU HD1276147 3.657 9.493 20.061 2.7250 -0.8994 2.8257 + 162LEU HD1376148 3.668 9.624 19.930 -1.0169 -0.8894 -1.0666 + 162LEU CD276149 3.623 9.406 19.787 0.4354 -0.5233 0.1340 + 162LEU HD2176150 3.550 9.344 19.844 0.4285 -1.1241 -0.5201 + 162LEU HD2276151 3.653 9.350 19.696 -0.9091 1.1580 -1.4097 + 162LEU HD2376152 3.567 9.498 19.761 1.1123 -0.1262 0.0811 + 162LEU C76153 4.076 9.432 19.630 0.0905 0.2191 0.9191 + 162LEU O76154 4.073 9.489 19.523 -0.2489 -0.8871 0.0039 + 163GLU N76155 4.186 9.431 19.704 0.1224 0.0224 -0.8065 + 163GLU HN76156 4.160 9.399 19.795 1.5538 2.5224 0.5705 + 163GLU CA76157 4.317 9.468 19.658 -0.2497 -0.1268 -0.7398 + 163GLU HA76158 4.316 9.564 19.608 1.0773 -0.8903 -2.3319 + 163GLU CB76159 4.419 9.457 19.779 -0.5457 -0.3826 -0.1060 + 163GLU HB176160 4.513 9.485 19.727 -1.0185 -0.4459 -1.0137 + 163GLU HB276161 4.425 9.349 19.802 -1.3142 -0.2598 0.7478 + 163GLU CG76162 4.408 9.555 19.899 -0.9613 0.7854 0.1262 + 163GLU HG176163 4.472 9.520 19.982 0.6187 -1.3768 -1.8959 + 163GLU HG276164 4.301 9.537 19.925 -0.8558 0.1987 0.1536 + 163GLU CD76165 4.416 9.701 19.875 0.3592 -1.1694 0.2647 + 163GLU OE176166 4.513 9.763 19.934 -0.8997 0.6980 0.0066 + 163GLU OE276167 4.327 9.765 19.808 -0.2296 0.1113 -0.7910 + 163GLU C76168 4.360 9.392 19.532 0.1655 0.2144 -0.5043 + 163GLU O76169 4.398 9.454 19.437 -0.2711 0.0853 -0.4470 + 164THR N76170 4.339 9.255 19.535 0.1860 -0.3651 0.4778 + 164THR HN76171 4.304 9.223 19.623 0.1419 -0.5936 0.3778 + 164THR CA76172 4.361 9.156 19.431 0.1487 -0.5839 -0.2685 + 164THR HA76173 4.465 9.170 19.407 -0.0014 -0.9164 -1.1313 + 164THR CB76174 4.349 9.013 19.477 0.1003 -0.6430 -0.6144 + 164THR HB76175 4.247 8.974 19.500 0.8556 -1.7137 1.1525 + 164THR OG176176 4.434 8.987 19.592 -0.3618 -0.4079 0.8701 + 164THR HG176177 4.399 9.028 19.671 1.2263 1.0834 0.8581 + 164THR CG276178 4.391 8.917 19.365 0.0402 0.5245 0.2938 + 164THR HG2176179 4.346 8.943 19.267 1.6205 -0.3943 -0.7201 + 164THR HG2276180 4.357 8.814 19.388 -1.0001 0.7259 -0.2574 + 164THR HG2376181 4.499 8.903 19.344 0.3314 0.8528 1.4963 + 164THR C76182 4.283 9.187 19.305 0.4979 -0.3553 0.4990 + 164THR O76183 4.332 9.180 19.192 -0.6203 -0.6117 -0.2463 + 165ASN N76184 4.153 9.208 19.320 0.6092 -0.1809 0.9817 + 165ASN HN76185 4.110 9.190 19.408 -1.7541 -2.6949 -0.5235 + 165ASN CA76186 4.058 9.246 19.217 -0.3070 0.0205 -0.3424 + 165ASN HA76187 4.053 9.160 19.151 0.0094 -0.9857 0.9056 + 165ASN CB76188 3.919 9.258 19.286 -0.5409 0.7937 0.7832 + 165ASN HB176189 3.852 9.300 19.208 0.1406 -0.6252 -0.6508 + 165ASN HB276190 3.923 9.335 19.366 1.4227 0.1849 1.3392 + 165ASN CG76191 3.862 9.124 19.335 -0.0268 -0.2634 0.5749 + 165ASN OD176192 3.908 9.016 19.299 -0.0052 0.1925 0.0885 + 165ASN ND276193 3.760 9.138 19.417 0.5183 -0.0442 -0.5580 + 165ASN HD2176194 3.718 9.058 19.459 0.2767 0.1786 -0.3720 + 165ASN HD2276195 3.712 9.224 19.432 -3.3474 -1.8405 -1.3168 + 165ASN C76196 4.095 9.379 19.143 0.2405 -0.4125 -0.3987 + 165ASN O76197 4.099 9.396 19.018 0.3228 -0.3117 -0.3133 + 166GLN N76198 4.116 9.483 19.230 0.1172 -0.0445 -0.1468 + 166GLN HN76199 4.103 9.482 19.329 -0.9580 2.7791 -0.1853 + 166GLN CA76200 4.172 9.608 19.180 0.4712 -0.5319 -0.1791 + 166GLN HA76201 4.095 9.640 19.111 -0.6780 -1.0610 0.8113 + 166GLN CB76202 4.182 9.712 19.296 -0.2789 1.0274 0.1760 + 166GLN HB176203 4.263 9.687 19.368 0.7472 1.4742 -0.8002 + 166GLN HB276204 4.085 9.700 19.350 0.2318 -1.3741 0.7023 + 166GLN CG76205 4.205 9.852 19.253 -0.2452 -0.3593 0.2545 + 166GLN HG176206 4.114 9.877 19.194 -1.0421 -2.5075 0.4604 + 166GLN HG276207 4.295 9.857 19.188 1.0968 -0.4560 2.0391 + 166GLN CD76208 4.214 9.949 19.370 -0.0045 -0.1210 -0.6053 + 166GLN OE176209 4.322 9.996 19.412 0.7424 -0.3373 0.2965 + 166GLN NE276210 4.099 9.989 19.427 -0.2772 0.1379 -0.2619 + 166GLN HE2176211 4.102 10.047 19.509 1.3215 0.8366 -0.7818 + 166GLN HE2276212 4.017 9.961 19.378 0.3624 -0.9957 -0.7107 + 166GLN C76213 4.300 9.609 19.095 -0.1725 0.1059 0.8571 + 166GLN O76214 4.310 9.679 18.991 -0.6024 0.1965 0.1374 + 167ALA N76215 4.399 9.523 19.138 0.2337 0.5923 0.1341 + 167ALA HN76216 4.398 9.491 19.232 1.1344 0.2420 0.0435 + 167ALA CA76217 4.524 9.490 19.072 0.5057 -0.2703 0.1742 + 167ALA HA76218 4.573 9.584 19.055 0.7632 -0.4953 -0.3624 + 167ALA CB76219 4.610 9.394 19.156 -0.5528 -0.5378 0.7610 + 167ALA HB176220 4.699 9.356 19.102 -0.6235 1.2038 -0.6851 + 167ALA HB276221 4.547 9.311 19.193 0.2266 -1.4696 0.0506 + 167ALA HB376222 4.648 9.453 19.242 -2.9209 -0.8145 2.0793 + 167ALA C76223 4.497 9.435 18.935 -0.3587 0.2103 0.1768 + 167ALA O76224 4.539 9.492 18.834 -0.1828 0.6122 0.2116 + 168LEU N76225 4.412 9.332 18.926 1.0383 0.2086 -0.4320 + 168LEU HN76226 4.377 9.296 19.012 2.5606 -0.9396 -0.2620 + 168LEU CA76227 4.364 9.266 18.806 -0.4654 0.0636 0.1424 + 168LEU HA76228 4.451 9.231 18.752 -0.8123 -1.8755 0.7937 + 168LEU CB76229 4.273 9.144 18.847 -0.2080 0.4772 0.5012 + 168LEU HB176230 4.201 9.177 18.924 -1.6682 -0.4030 -0.4227 + 168LEU HB276231 4.338 9.066 18.893 -0.7021 1.0435 2.2158 + 168LEU CG76232 4.194 9.065 18.741 0.3437 -0.2766 0.3948 + 168LEU HG76233 4.117 9.131 18.697 0.2557 0.3292 1.4297 + 168LEU CD176234 4.280 9.027 18.624 0.0489 -0.2064 0.4416 + 168LEU HD1176235 4.219 8.983 18.542 1.5774 -1.0488 -0.2897 + 168LEU HD1276236 4.370 8.971 18.658 -0.4239 -0.0817 1.9227 + 168LEU HD1376237 4.324 9.114 18.571 -1.7312 0.6586 0.3218 + 168LEU CD276238 4.140 8.930 18.800 0.0630 -0.4769 -0.4233 + 168LEU HD2176239 4.090 8.951 18.897 0.7556 1.1123 -0.3777 + 168LEU HD2276240 4.227 8.868 18.830 -0.0784 -0.1768 0.6331 + 168LEU HD2376241 4.083 8.876 18.722 1.5715 1.5366 -3.1060 + 168LEU C76242 4.294 9.358 18.707 -0.0239 -0.3228 1.1448 + 168LEU O76243 4.337 9.375 18.595 -0.6740 -0.3434 0.1308 + 169TRP N76244 4.188 9.433 18.755 0.8886 -0.5008 -0.6199 + 169TRP HN76245 4.135 9.409 18.836 0.8831 -1.3456 -0.8610 + 169TRP CA76246 4.129 9.557 18.692 -0.2096 -0.7820 -0.5624 + 169TRP HA76247 4.092 9.521 18.597 -1.0516 -1.2210 -0.0810 + 169TRP CB76248 4.021 9.618 18.789 0.3640 0.2204 0.4024 + 169TRP HB176249 4.077 9.644 18.881 1.2463 -2.1214 0.5869 + 169TRP HB276250 3.958 9.535 18.827 0.5242 0.9262 2.3300 + 169TRP CG76251 3.940 9.743 18.749 -0.8613 -0.1078 0.1305 + 169TRP CD176252 3.830 9.755 18.664 -0.4359 -0.3844 -0.6577 + 169TRP HD176253 3.778 9.674 18.616 -2.6419 1.3483 -1.3480 + 169TRP NE176254 3.786 9.885 18.654 -0.1650 -0.1848 0.1197 + 169TRP HE176255 3.713 9.924 18.602 -1.1029 -0.3152 1.2943 + 169TRP CE276256 3.861 9.962 18.737 -0.3013 -0.2723 -0.3863 + 169TRP CD276257 3.958 9.877 18.800 0.0496 -0.8041 0.3134 + 169TRP CE376258 4.049 9.932 18.893 0.1193 -0.1831 -0.3947 + 169TRP HE376259 4.138 9.883 18.929 0.3397 -0.6763 -1.5664 + 169TRP CZ376260 4.036 10.068 18.928 -0.2169 -0.6753 -0.0565 + 169TRP HZ376261 4.096 10.108 19.009 -0.3359 -1.1651 0.2796 + 169TRP CZ276262 3.853 10.093 18.767 -1.3631 -0.0907 -0.1887 + 169TRP HZ276263 3.788 10.161 18.715 1.3988 1.5994 -1.6810 + 169TRP CH276264 3.942 10.148 18.867 0.1331 0.5088 0.2467 + 169TRP HH276265 3.940 10.255 18.879 1.0454 0.7393 -1.2850 + 169TRP C76266 4.225 9.651 18.637 0.2796 -0.2761 0.6640 + 169TRP O76267 4.215 9.690 18.520 0.3060 -0.7313 -0.1631 + 170LEU N76268 4.324 9.696 18.713 -0.2027 -0.0497 -0.2266 + 170LEU HN76269 4.322 9.674 18.811 -2.0089 0.1198 -0.1900 + 170LEU CA76270 4.429 9.788 18.665 0.2510 -0.4554 0.0661 + 170LEU HA76271 4.378 9.868 18.614 -0.7530 -1.3188 -0.3143 + 170LEU CB76272 4.528 9.839 18.776 0.4690 0.6811 -0.3324 + 170LEU HB176273 4.622 9.884 18.737 0.1595 0.9289 -0.7994 + 170LEU HB276274 4.561 9.755 18.842 -1.0606 0.5448 0.3026 + 170LEU CG76275 4.469 9.955 18.861 -0.2815 0.2569 -0.2305 + 170LEU HG76276 4.375 9.919 18.907 -1.2354 2.3419 -0.4573 + 170LEU CD176277 4.558 9.991 18.973 -0.3450 -0.3579 -0.1437 + 170LEU HD1176278 4.639 10.062 18.945 1.0123 -1.4645 0.8004 + 170LEU HD1276279 4.597 9.902 19.026 -1.3393 -0.6958 0.0517 + 170LEU HD1376280 4.507 10.051 19.052 0.7761 1.3603 -0.6594 + 170LEU CD276281 4.429 10.082 18.778 -0.1993 -0.3751 -0.6494 + 170LEU HD2176282 4.518 10.126 18.728 1.6320 -1.1894 1.7193 + 170LEU HD2276283 4.384 10.149 18.854 0.1157 0.4750 -1.1884 + 170LEU HD2376284 4.347 10.064 18.704 -0.5119 -0.8030 -0.2021 + 170LEU C76285 4.514 9.732 18.552 0.0579 -0.1784 0.3664 + 170LEU O76286 4.533 9.796 18.442 -0.6569 -0.1045 0.2003 + 171GLU N76287 4.560 9.610 18.568 0.7406 0.4082 -0.0298 + 171GLU HN76288 4.532 9.565 18.652 -1.1636 -4.4983 -2.8414 + 171GLU CA76289 4.638 9.535 18.471 -0.0271 -0.2363 -0.0895 + 171GLU HA76290 4.724 9.598 18.455 0.6496 -0.8177 1.1519 + 171GLU CB76291 4.672 9.396 18.535 -0.0418 0.1004 -0.2824 + 171GLU HB176292 4.579 9.350 18.573 -0.2928 1.3853 0.7195 + 171GLU HB276293 4.736 9.415 18.624 -0.6515 0.7831 0.0173 + 171GLU CG76294 4.755 9.299 18.440 0.2338 0.0092 0.3913 + 171GLU HG176295 4.844 9.355 18.405 0.7707 -2.1437 -1.9954 + 171GLU HG276296 4.695 9.267 18.351 -0.5641 -2.0321 1.5906 + 171GLU CD76297 4.795 9.175 18.516 0.6812 -0.2810 -0.3944 + 171GLU OE176298 4.709 9.108 18.580 0.3490 0.5667 0.1583 + 171GLU OE276299 4.921 9.147 18.521 0.0999 -0.0917 0.0560 + 171GLU C76300 4.560 9.521 18.336 0.6223 1.2722 -0.3484 + 171GLU O76301 4.613 9.527 18.225 0.5129 -0.8447 -0.3784 + 172ILE N76302 4.429 9.481 18.345 0.1955 0.1014 -0.3008 + 172ILE HN76303 4.395 9.460 18.437 2.0281 -0.2063 0.3443 + 172ILE CA76304 4.341 9.473 18.232 0.5803 1.0483 -0.0616 + 172ILE HA76305 4.385 9.397 18.168 -1.0059 -1.2197 1.3810 + 172ILE CB76306 4.198 9.429 18.254 0.5154 0.7974 -0.2705 + 172ILE HB76307 4.146 9.493 18.329 -1.8018 0.2090 -1.2898 + 172ILE CG276308 4.107 9.418 18.129 0.1725 0.8188 -0.2482 + 172ILE HG2176309 4.013 9.360 18.144 0.3856 -0.0743 -2.1967 + 172ILE HG2276310 4.152 9.372 18.039 0.3143 -0.6500 0.5426 + 172ILE HG2376311 4.064 9.518 18.105 -0.1582 1.0370 1.1550 + 172ILE CG176312 4.191 9.286 18.317 0.5940 -0.1288 -0.2055 + 172ILE HG1176313 4.285 9.276 18.375 1.1436 -0.1506 -1.0692 + 172ILE HG1276314 4.207 9.207 18.240 0.9725 -0.3661 0.1129 + 172ILE CD76315 4.068 9.253 18.400 0.1352 -0.4809 -0.7769 + 172ILE HD176316 4.077 9.166 18.469 0.2673 -0.1884 -0.4177 + 172ILE HD276317 3.979 9.248 18.333 1.5403 -2.4586 -2.6235 + 172ILE HD376318 4.049 9.344 18.461 -1.4794 -1.4399 0.2309 + 172ILE C76319 4.330 9.605 18.154 -0.3658 0.1573 -0.2885 + 172ILE O76320 4.339 9.601 18.034 -0.1477 0.1395 0.1721 + 173ILE N76321 4.305 9.719 18.218 0.1619 -0.4202 -0.4637 + 173ILE HN76322 4.302 9.729 18.317 -0.0512 2.2978 -0.6613 + 173ILE CA76323 4.282 9.849 18.150 -1.6002 0.4112 0.3467 + 173ILE HA76324 4.222 9.838 18.061 -0.5555 1.4768 -0.5182 + 173ILE CB76325 4.232 9.948 18.264 -0.5392 0.0579 0.4402 + 173ILE HB76326 4.290 9.924 18.356 0.3915 2.8081 0.6595 + 173ILE CG276327 4.276 10.090 18.224 -0.0998 -0.4875 0.2672 + 173ILE HG2176328 4.215 10.151 18.294 -0.1292 -0.3755 0.1437 + 173ILE HG2276329 4.253 10.114 18.118 -1.3589 2.1026 1.0458 + 173ILE HG2376330 4.384 10.108 18.241 0.0268 -0.0748 -0.9055 + 173ILE CG176331 4.088 9.911 18.288 0.1069 -0.2040 0.2144 + 173ILE HG1176332 4.051 9.954 18.383 -1.7458 -0.3368 -0.4082 + 173ILE HG1276333 4.073 9.801 18.292 2.8308 -0.5999 1.4545 + 173ILE CD76334 3.995 9.951 18.172 0.6794 0.2578 -0.2647 + 173ILE HD176335 4.000 9.903 18.071 -4.9842 -1.1452 -0.1948 + 173ILE HD276336 4.017 10.059 18.159 0.1474 0.5064 0.8224 + 173ILE HD376337 3.898 9.945 18.225 1.0694 2.0098 0.7050 + 173ILE C76338 4.417 9.897 18.083 -0.6444 0.0358 -0.5108 + 173ILE O76339 4.427 9.937 17.966 -0.2082 -0.0437 -0.3016 + 174CYS N76340 4.529 9.892 18.159 -0.0388 -0.2823 -0.4927 + 174CYS HN76341 4.526 9.853 18.252 1.9092 1.3656 0.3237 + 174CYS CA76342 4.659 9.918 18.111 0.3596 0.6978 0.0761 + 174CYS HA76343 4.660 10.017 18.069 -1.9423 -0.1315 -2.1403 + 174CYS CB76344 4.766 9.918 18.224 -0.2461 -0.6013 0.2285 + 174CYS HB176345 4.864 9.940 18.176 -1.3990 1.0568 -1.4645 + 174CYS HB276346 4.770 9.817 18.271 -2.3825 -0.9358 -0.2091 + 174CYS SG76347 4.722 10.038 18.348 0.0556 -0.1963 0.3332 + 174CYS HG176348 4.665 9.947 18.427 -1.5167 -0.2147 -0.7856 + 174CYS C76349 4.705 9.819 18.011 -0.0093 -0.1676 -0.0942 + 174CYS O76350 4.785 9.856 17.926 0.4014 -0.5047 -0.7404 + 175GLY N76351 4.675 9.693 18.022 -0.1574 -0.5039 0.5554 + 175GLY HN76352 4.606 9.659 18.085 -0.0253 -0.6192 0.6390 + 175GLY CA76353 4.724 9.588 17.937 -0.3227 -0.2634 -0.3113 + 175GLY HA176354 4.709 9.488 17.975 -3.2419 -0.1236 -0.8675 + 175GLY HA276355 4.829 9.606 17.918 -0.0538 -1.4713 -0.0712 + 175GLY C76356 4.664 9.599 17.799 0.7296 0.3236 0.5466 + 175GLY O76357 4.729 9.582 17.698 0.2810 -0.3172 0.2432 + 176PHE N76358 4.532 9.630 17.794 -0.1113 0.3562 -0.1678 + 176PHE HN76359 4.482 9.650 17.877 0.6343 -2.1367 0.9831 + 176PHE CA76360 4.453 9.651 17.674 0.8545 -0.7984 0.1586 + 176PHE HA76361 4.459 9.568 17.605 -0.1823 -1.0815 0.3852 + 176PHE CB76362 4.305 9.689 17.703 0.4527 -0.3605 -0.6093 + 176PHE HB176363 4.290 9.754 17.792 2.1468 0.0375 -0.5660 + 176PHE HB276364 4.261 9.589 17.724 -1.3847 0.0283 -2.2958 + 176PHE CG76365 4.227 9.742 17.578 0.4040 0.7780 -0.2126 + 176PHE CD176366 4.203 9.872 17.565 -0.1378 0.0732 -0.2381 + 176PHE HD176367 4.221 9.946 17.642 -1.9804 0.4576 -0.1262 + 176PHE CE176368 4.135 9.935 17.454 0.3479 0.0805 0.2968 + 176PHE HE176369 4.117 10.041 17.447 -0.3769 0.0191 1.0484 + 176PHE CZ76370 4.093 9.844 17.353 0.2720 0.0065 0.1123 + 176PHE HZ76371 4.055 9.889 17.263 -1.3847 1.6772 1.5626 + 176PHE CD276372 4.189 9.652 17.473 0.8010 -0.3810 0.1753 + 176PHE HD276373 4.214 9.548 17.483 -0.7747 -0.7885 0.0620 + 176PHE CE276374 4.122 9.706 17.362 -0.0180 -0.3204 -0.2535 + 176PHE HE276375 4.101 9.646 17.275 0.6469 0.4521 -0.9663 + 176PHE C76376 4.522 9.775 17.598 -0.1718 0.1567 -0.4963 + 176PHE O76377 4.547 9.770 17.475 0.4681 0.5236 0.7662 + 177VAL N76378 4.557 9.894 17.666 0.0067 -0.0574 0.8697 + 177VAL HN76379 4.525 9.914 17.759 1.5366 -0.4622 1.5108 + 177VAL CA76380 4.611 10.006 17.582 0.0771 0.1176 -0.9336 + 177VAL HA76381 4.553 10.014 17.491 1.3681 1.7017 -1.6691 + 177VAL CB76382 4.596 10.143 17.655 -0.6433 -0.3657 0.6240 + 177VAL HB76383 4.654 10.221 17.603 0.3041 0.9022 3.3881 + 177VAL CG176384 4.454 10.186 17.652 0.0853 0.0276 -0.0217 + 177VAL HG1176385 4.449 10.290 17.691 0.9563 -0.7229 2.2766 + 177VAL HG1276386 4.399 10.127 17.729 0.5684 0.8940 1.0058 + 177VAL HG1376387 4.406 10.176 17.553 -0.9492 -2.7664 0.6559 + 177VAL CG276388 4.647 10.141 17.800 0.3972 -0.1200 0.5627 + 177VAL HG2176389 4.582 10.075 17.862 -1.8555 1.1556 -0.2997 + 177VAL HG2276390 4.645 10.245 17.840 2.1036 -0.1970 0.9073 + 177VAL HG2376391 4.751 10.104 17.800 0.7270 0.4082 -3.0974 + 177VAL C76392 4.753 9.994 17.544 -0.1891 -0.5121 -0.4557 + 177VAL O76393 4.789 10.053 17.445 -0.8164 -0.4383 0.5498 + 178PHE N76394 4.824 9.908 17.621 0.3092 0.2847 -0.4040 + 178PHE HN76395 4.782 9.875 17.705 -1.0357 -0.6575 -1.4139 + 178PHE CA76396 4.961 9.858 17.603 -0.2058 -0.6946 0.9031 + 178PHE HA76397 5.017 9.949 17.587 -1.5457 0.0535 0.2475 + 178PHE CB76398 5.008 9.777 17.729 0.6272 0.0824 -0.2292 + 178PHE HB176399 4.950 9.683 17.739 1.7191 -0.4749 1.1928 + 178PHE HB276400 5.000 9.835 17.824 -1.5225 -4.2769 2.5631 + 178PHE CG76401 5.146 9.732 17.703 -0.1490 -0.4527 -0.1173 + 178PHE CD176402 5.254 9.822 17.722 0.7237 0.3567 0.1326 + 178PHE HD176403 5.223 9.922 17.748 0.8772 1.0182 -2.0351 + 178PHE CE176404 5.383 9.787 17.719 0.0749 0.1592 0.4120 + 178PHE HE176405 5.461 9.860 17.735 0.9372 -0.2873 -1.4142 + 178PHE CZ76406 5.413 9.648 17.697 -0.3297 -0.5761 -0.0425 + 178PHE HZ76407 5.515 9.612 17.701 -0.2275 -0.3669 -0.6371 + 178PHE CD276408 5.180 9.600 17.692 0.0372 0.5303 -0.2807 + 178PHE HD276409 5.101 9.528 17.687 -0.8522 1.2709 1.9873 + 178PHE CE276410 5.312 9.552 17.690 -0.0119 0.1993 -0.7682 + 178PHE HE276411 5.322 9.444 17.691 -1.8100 -0.0922 3.0745 + 178PHE C76412 4.979 9.783 17.468 -0.9509 0.7498 -0.3976 + 178PHE O76413 5.066 9.812 17.387 -0.5503 -0.9788 -0.3441 + 179LEU N76414 4.894 9.683 17.441 0.2907 -0.6841 0.2695 + 179LEU HN76415 4.827 9.653 17.508 -0.0801 -0.4812 -0.0034 + 179LEU CA76416 4.893 9.598 17.327 -0.2252 0.0844 0.3254 + 179LEU HA76417 4.996 9.568 17.312 -0.3062 -0.1637 0.2613 + 179LEU CB76418 4.799 9.474 17.346 -0.3752 -0.2047 -0.1286 + 179LEU HB176419 4.767 9.420 17.255 -1.5896 -2.3365 1.4719 + 179LEU HB276420 4.706 9.517 17.389 -1.0491 -1.5386 -0.2215 + 179LEU CG76421 4.862 9.370 17.435 0.0770 0.5247 0.6477 + 179LEU HG76422 4.900 9.419 17.527 1.6250 1.6188 -0.5040 + 179LEU CD176423 4.763 9.266 17.491 0.1866 0.4216 -0.5602 + 179LEU HD1176424 4.818 9.189 17.550 0.3338 1.0868 0.1878 + 179LEU HD1276425 4.704 9.219 17.410 0.9513 -0.5358 -0.5757 + 179LEU HD1376426 4.702 9.319 17.568 0.7742 0.5018 -0.1403 + 179LEU CD276427 4.971 9.297 17.360 0.3170 0.2607 0.2844 + 179LEU HD2176428 5.059 9.364 17.348 0.6258 -0.4282 -1.5912 + 179LEU HD2276429 4.943 9.256 17.261 0.0061 -1.0506 0.8965 + 179LEU HD2376430 4.999 9.214 17.428 -0.0866 -0.0420 0.0804 + 179LEU C76431 4.857 9.675 17.204 -0.5241 0.5043 -0.8130 + 179LEU O76432 4.927 9.671 17.106 -0.0713 -0.1087 -0.1163 + 180PHE N76433 4.757 9.760 17.220 -0.8869 -0.1126 0.2801 + 180PHE HN76434 4.712 9.776 17.308 -1.6947 1.0572 -0.3150 + 180PHE CA76435 4.708 9.852 17.115 0.2966 0.3152 -0.4729 + 180PHE HA76436 4.677 9.792 17.031 -2.3820 -0.9640 1.2692 + 180PHE CB76437 4.581 9.924 17.175 0.3298 0.2623 -0.4084 + 180PHE HB176438 4.597 9.953 17.281 0.7199 -1.1251 -0.0558 + 180PHE HB276439 4.498 9.850 17.185 1.8211 -1.1966 2.5921 + 180PHE CG76440 4.532 10.053 17.101 0.3903 -0.0832 0.6360 + 180PHE CD176441 4.448 10.038 16.990 0.0238 0.2997 -0.0440 + 180PHE HD176442 4.407 9.943 16.957 0.1239 -0.0407 0.7955 + 180PHE CE176443 4.409 10.152 16.917 -0.0840 0.6909 0.0597 + 180PHE HE176444 4.335 10.149 16.838 -0.6357 -1.6538 0.5997 + 180PHE CZ76445 4.458 10.275 16.948 0.5399 0.1188 -0.9757 + 180PHE HZ76446 4.430 10.357 16.883 1.5455 -0.6809 -2.4959 + 180PHE CD276447 4.579 10.181 17.137 -1.0497 0.1437 0.6329 + 180PHE HD276448 4.653 10.187 17.215 -0.0418 -0.7474 -0.2285 + 180PHE CE276449 4.542 10.297 17.059 0.5198 0.8785 0.3404 + 180PHE HE276450 4.567 10.397 17.091 -0.4223 0.9847 0.7472 + 180PHE C76451 4.813 9.955 17.070 -0.2685 0.1928 -0.5256 + 180PHE O76452 4.836 9.978 16.953 0.0074 0.0788 0.1842 + 181ALA N76453 4.878 10.021 17.162 -0.2530 -0.5410 0.1631 + 181ALA HN76454 4.854 10.006 17.258 0.0253 -1.7648 0.0496 + 181ALA CA76455 4.982 10.113 17.128 0.0358 -0.3294 -0.6415 + 181ALA HA76456 4.953 10.190 17.058 0.1560 -0.6650 -1.0630 + 181ALA CB76457 5.028 10.187 17.258 -0.7619 -0.4097 0.5551 + 181ALA HB176458 4.939 10.222 17.314 -1.3414 -1.6093 0.4244 + 181ALA HB276459 5.086 10.278 17.231 -0.7759 -0.5100 0.1765 + 181ALA HB376460 5.088 10.118 17.321 0.0591 0.5441 0.8416 + 181ALA C76461 5.104 10.051 17.068 -0.3443 -0.3532 0.2866 + 181ALA O76462 5.166 10.098 16.968 0.0014 -0.4499 -0.1641 + 182SER N76463 5.154 9.943 17.135 0.7210 0.4177 -0.2621 + 182SER HN76464 5.088 9.904 17.198 1.4907 -0.6564 -0.0847 + 182SER CA76465 5.277 9.876 17.096 0.8750 0.4612 -0.5096 + 182SER HA76466 5.345 9.956 17.073 0.9496 0.5871 0.1199 + 182SER CB76467 5.349 9.803 17.210 0.5646 -0.1118 -1.0122 + 182SER HB176468 5.290 9.711 17.233 0.7644 -0.1008 -0.4482 + 182SER HB276469 5.350 9.871 17.297 -2.3090 -0.5115 -0.5880 + 182SER OG76470 5.473 9.761 17.171 0.0674 0.0680 0.0157 + 182SER HG176471 5.461 9.676 17.128 -2.4823 0.1269 0.4512 + 182SER C76472 5.269 9.790 16.967 0.1297 -0.4915 -0.0813 + 182SER O76473 5.349 9.797 16.875 0.2025 0.2320 0.8058 + 183VAL N76474 5.164 9.702 16.957 -0.1241 0.1898 -0.3792 + 183VAL HN76475 5.082 9.705 17.015 -0.2602 -1.2791 -0.4767 + 183VAL CA76476 5.149 9.596 16.864 0.0211 -0.5272 -0.6557 + 183VAL HA76477 5.248 9.579 16.825 0.9095 -0.4507 1.4689 + 183VAL CB76478 5.099 9.474 16.936 0.6553 0.3940 0.6196 + 183VAL HB76479 4.992 9.488 16.961 0.4459 -0.3047 0.0991 + 183VAL CG176480 5.104 9.345 16.845 -0.3606 0.2809 -0.0205 + 183VAL HG1176481 5.202 9.331 16.794 -1.0051 0.7248 -1.4168 + 183VAL HG1276482 5.026 9.340 16.766 -1.1253 -0.0424 0.7435 + 183VAL HG1376483 5.089 9.259 16.915 -1.0437 1.8391 1.8423 + 183VAL CG276484 5.179 9.437 17.072 -0.4355 1.2549 -0.1486 + 183VAL HG2176485 5.133 9.350 17.125 0.4034 0.2907 -0.9621 + 183VAL HG2276486 5.174 9.523 17.143 0.0712 1.1749 -0.0104 + 183VAL HG2376487 5.286 9.413 17.058 0.4028 4.4146 0.0573 + 183VAL C76488 5.055 9.636 16.752 0.0446 -0.6772 0.4069 + 183VAL O76489 5.003 9.551 16.669 -0.3319 -0.3916 -0.8558 + 184TRP N76490 5.016 9.764 16.737 0.2152 0.2869 0.4154 + 184TRP HN76491 5.063 9.835 16.789 -0.0013 1.2053 -0.5880 + 184TRP CA76492 4.944 9.798 16.617 0.0334 -0.0122 0.0800 + 184TRP HA76493 4.976 9.736 16.535 -2.0058 1.4550 -1.9581 + 184TRP CB76494 4.786 9.784 16.637 -0.0388 0.0870 0.3211 + 184TRP HB176495 4.742 9.848 16.717 0.9580 -0.7146 1.5521 + 184TRP HB276496 4.766 9.681 16.675 -3.3533 -0.4585 -2.4640 + 184TRP CG76497 4.700 9.789 16.513 0.6731 -0.4803 0.1971 + 184TRP CD176498 4.714 9.725 16.390 -0.5062 0.3246 0.2274 + 184TRP HD176499 4.787 9.646 16.375 -1.8925 -0.9527 -0.1015 + 184TRP NE176500 4.611 9.751 16.308 0.2661 0.3015 0.3481 + 184TRP HE176501 4.588 9.705 16.226 -0.3799 -0.9713 1.2189 + 184TRP CE276502 4.524 9.844 16.376 0.0534 -0.2153 -0.2902 + 184TRP CD276503 4.583 9.871 16.500 0.2433 -0.2665 -0.2254 + 184TRP CE376504 4.521 9.971 16.578 0.4151 -0.0829 0.1376 + 184TRP HE376505 4.560 10.006 16.672 -1.3155 2.8404 -0.1070 + 184TRP CZ376506 4.388 10.012 16.544 -0.2081 -0.0040 -0.0616 + 184TRP HZ376507 4.332 10.076 16.611 1.2312 1.0238 0.2054 + 184TRP CZ276508 4.402 9.897 16.335 0.3535 -0.4867 -0.3384 + 184TRP HZ276509 4.361 9.877 16.237 1.9727 -2.3826 -0.6731 + 184TRP CH276510 4.336 9.982 16.419 -0.2329 0.4037 -0.2844 + 184TRP HH276511 4.244 10.032 16.390 0.1049 2.1120 1.3688 + 184TRP C76512 4.981 9.937 16.591 -0.2256 -0.4220 -0.0754 + 184TRP O76513 5.052 9.967 16.498 0.5737 0.1774 -0.9161 + 185MET N76514 4.943 10.034 16.677 0.1280 -0.2690 0.0146 + 185MET HN76515 4.883 10.008 16.752 -0.0487 0.9754 0.3199 + 185MET CA76516 4.964 10.174 16.645 0.3262 0.3133 -0.4785 + 185MET HA76517 4.908 10.209 16.560 -0.0205 -0.2916 -0.4988 + 185MET CB76518 4.909 10.266 16.762 -0.7186 1.0691 -0.0201 + 185MET HB176519 4.937 10.373 16.758 0.8324 0.6913 -0.0300 + 185MET HB276520 4.966 10.246 16.855 -1.0050 2.2952 0.4293 + 185MET CG76521 4.757 10.248 16.785 0.0495 -0.5764 0.4771 + 185MET HG176522 4.719 10.296 16.878 -1.4312 -3.1812 1.3275 + 185MET HG276523 4.733 10.141 16.806 0.8943 -1.2744 -1.8545 + 185MET SD76524 4.652 10.303 16.653 -0.0514 -0.0137 -0.1770 + 185MET CE76525 4.688 10.477 16.625 0.0930 -0.2005 0.4102 + 185MET HE176526 4.625 10.538 16.693 -2.1760 -0.3246 -1.4888 + 185MET HE276527 4.665 10.504 16.520 0.0583 -2.2188 -0.1300 + 185MET HE376528 4.793 10.504 16.652 -0.3066 -0.7280 2.7265 + 185MET C76529 5.104 10.224 16.621 0.7019 -0.1585 -0.0374 + 185MET O76530 5.120 10.321 16.539 0.0226 0.3468 -0.0820 + 186ALA N76531 5.206 10.177 16.691 0.3154 -0.2169 -0.2444 + 186ALA HN76532 5.181 10.115 16.765 0.4432 -0.2270 -0.2075 + 186ALA CA76533 5.344 10.219 16.679 0.0225 -0.9027 0.1648 + 186ALA HA76534 5.353 10.326 16.669 4.0711 -1.0365 0.6063 + 186ALA CB76535 5.422 10.187 16.807 -0.4631 0.4087 0.9475 + 186ALA HB176536 5.529 10.214 16.797 -0.4297 0.2324 0.8270 + 186ALA HB276537 5.420 10.081 16.840 5.1313 0.0137 0.9876 + 186ALA HB376538 5.395 10.242 16.900 0.6735 -0.1249 1.6079 + 186ALA C76539 5.420 10.192 16.562 0.0368 -0.3588 -0.8735 + 186ALA O76540 5.509 10.274 16.528 0.5683 -0.5619 0.0536 + 187PHE N76541 5.406 10.078 16.496 -0.2375 0.1813 -0.0490 + 187PHE HN76542 5.345 10.010 16.536 -1.4203 -0.5643 -2.8949 + 187PHE CA76543 5.473 10.046 16.374 -0.1912 -0.7627 -0.7413 + 187PHE HA76544 5.577 10.031 16.399 0.4363 3.4261 -0.1378 + 187PHE CB76545 5.419 9.911 16.314 -0.2948 -0.1254 -0.3496 + 187PHE HB176546 5.462 9.886 16.215 -0.8126 -0.8034 -0.4128 + 187PHE HB276547 5.310 9.920 16.295 -0.8562 -1.7653 1.6469 + 187PHE CG76548 5.439 9.795 16.410 0.3287 0.0042 -0.1957 + 187PHE CD176549 5.564 9.749 16.445 -0.9462 -0.1410 0.9432 + 187PHE HD176550 5.654 9.792 16.403 -0.8064 -2.1680 -1.0040 + 187PHE CE176551 5.582 9.634 16.524 1.3258 -0.9727 0.0380 + 187PHE HE176552 5.677 9.599 16.562 0.7296 -0.9646 1.6292 + 187PHE CZ76553 5.469 9.564 16.574 -0.1144 -0.3532 0.0462 + 187PHE HZ76554 5.483 9.467 16.619 -0.8013 -1.0655 -1.2031 + 187PHE CD276555 5.330 9.724 16.463 -0.4643 0.0270 -0.6560 + 187PHE HD276556 5.229 9.756 16.444 -1.5402 -0.4436 3.4394 + 187PHE CE276557 5.342 9.608 16.536 -0.4696 0.5912 -0.0582 + 187PHE HE276558 5.257 9.553 16.574 -0.0610 0.2726 0.4107 + 187PHE C76559 5.479 10.144 16.253 -0.4318 0.2284 -0.4259 + 187PHE O76560 5.380 10.197 16.212 0.3162 0.3940 0.0368 + 188ASP N76561 5.590 10.154 16.186 0.2485 0.7663 0.0059 + 188ASP HN76562 5.667 10.117 16.237 0.1473 1.2253 0.4999 + 188ASP CA76563 5.617 10.218 16.065 -0.3641 -0.1232 -0.3038 + 188ASP HA76564 5.537 10.196 15.996 -1.6449 0.8784 0.7945 + 188ASP CB76565 5.638 10.372 16.094 0.0680 0.7799 0.0015 + 188ASP HB176566 5.723 10.380 16.164 0.8703 0.8851 -0.9624 + 188ASP HB276567 5.552 10.400 16.159 0.7179 2.3349 0.2189 + 188ASP CG76568 5.656 10.459 15.973 0.2924 0.1812 -0.2821 + 188ASP OD176569 5.687 10.576 15.992 0.4607 0.2942 0.2645 + 188ASP OD276570 5.616 10.418 15.861 0.6876 -0.6613 0.1507 + 188ASP C76571 5.743 10.146 16.022 -0.3073 -0.6184 -0.1886 + 188ASP O76572 5.787 10.047 16.078 -0.0004 0.5870 -1.0070 + 189HSD N76573 5.807 10.193 15.913 0.5271 -0.0566 -0.5112 + 189HSD HN76574 5.774 10.269 15.857 2.1524 1.2809 0.2632 + 189HSD CA76575 5.935 10.152 15.871 0.3829 -0.0412 -0.0171 + 189HSD HA76576 5.976 10.226 15.804 -1.4166 0.6694 -0.4087 + 189HSD CB76577 6.049 10.145 15.967 0.1499 -0.4814 -0.4405 + 189HSD HB176578 6.146 10.112 15.923 1.4743 1.8178 0.5536 + 189HSD HB276579 6.027 10.068 16.044 -0.7769 2.4200 2.4123 + 189HSD ND176580 6.114 10.381 16.006 0.8893 -0.4518 -0.0366 + 189HSD HD176581 6.137 10.405 15.911 -0.0151 0.0546 -0.1415 + 189HSD CG76582 6.059 10.263 16.049 -0.3014 0.1729 -0.1943 + 189HSD CE176583 6.112 10.463 16.113 -0.4007 0.3102 -0.6895 + 189HSD HE176584 6.175 10.552 16.103 -1.2207 1.0612 0.6877 + 189HSD NE276585 6.069 10.407 16.224 -0.4624 -0.2988 0.1913 + 189HSD CD276586 6.031 10.283 16.178 -0.3236 0.0752 0.4373 + 189HSD HD276587 5.977 10.220 16.247 1.5138 -1.9204 0.1577 + 189HSD C76588 5.925 10.025 15.787 -0.9597 -0.3300 -0.3310 + 189HSD O76589 5.879 9.921 15.834 -0.1797 -0.2538 0.0454 + 190ARG N76590 5.962 10.028 15.658 0.3754 -0.3522 -0.6510 + 190ARG HN76591 5.987 10.118 15.622 -1.2066 0.4100 0.0820 + 190ARG CA76592 5.942 9.918 15.564 0.2101 0.6866 -0.1515 + 190ARG HA76593 5.843 9.877 15.581 -0.2292 1.0744 -1.6821 + 190ARG CB76594 5.956 9.973 15.421 -0.0774 0.1591 0.4128 + 190ARG HB176595 6.061 9.971 15.385 -1.1222 -2.3532 -2.9786 + 190ARG HB276596 5.927 10.080 15.422 -0.8785 0.0364 3.9916 + 190ARG CG76597 5.873 9.899 15.317 0.2478 0.0534 -0.7982 + 190ARG HG176598 5.896 9.790 15.326 0.2562 0.1702 1.2573 + 190ARG HG276599 5.905 9.919 15.213 -1.1875 1.2728 -1.0296 + 190ARG CD76600 5.719 9.917 15.332 -0.9988 0.1645 0.1442 + 190ARG HD176601 5.682 10.021 15.320 -0.8038 0.0443 -1.7316 + 190ARG HD276602 5.681 9.875 15.428 -0.1061 0.0454 0.4567 + 190ARG NE76603 5.662 9.837 15.222 0.2867 -0.3894 0.2674 + 190ARG HE76604 5.716 9.788 15.154 -1.8540 0.8768 -2.5217 + 190ARG CZ76605 5.538 9.839 15.184 -0.2280 -0.3054 -0.0044 + 190ARG NH176606 5.509 9.772 15.075 -0.6767 -0.9655 -0.2986 + 190ARG HH1176607 5.584 9.731 15.023 0.5102 0.8305 -0.1054 + 190ARG HH1276608 5.417 9.787 15.039 -1.3567 2.2841 2.3143 + 190ARG NH276609 5.451 9.917 15.250 -0.0934 -0.2513 -0.7198 + 190ARG HH2176610 5.474 9.945 15.343 0.0074 -2.3221 -0.0675 + 190ARG HH2276611 5.353 9.909 15.233 -0.5001 -0.6929 1.5356 + 190ARG C76612 6.037 9.800 15.579 0.3412 0.3910 -0.7765 + 190ARG O76613 6.013 9.682 15.543 0.5183 -0.2289 -0.5638 + 191GLN N76614 6.157 9.835 15.630 -0.0566 0.2003 -0.0665 + 191GLN HN76615 6.159 9.932 15.654 -0.4386 -0.4708 3.1480 + 191GLN CA76616 6.263 9.745 15.664 0.0113 -0.4723 -0.0668 + 191GLN HA76617 6.250 9.644 15.627 5.0907 -0.7605 -1.8805 + 191GLN CB76618 6.396 9.778 15.597 -0.7492 0.1933 1.3579 + 191GLN HB176619 6.468 9.706 15.642 0.7656 0.5994 -0.2841 + 191GLN HB276620 6.423 9.886 15.608 0.0127 0.0225 1.2140 + 191GLN CG76621 6.397 9.757 15.439 0.1536 0.5629 -0.3128 + 191GLN HG176622 6.364 9.653 15.420 2.5897 -0.5504 1.0516 + 191GLN HG276623 6.505 9.758 15.411 0.9000 -0.9145 2.1986 + 191GLN CD76624 6.326 9.871 15.361 0.4994 -0.2933 0.4884 + 191GLN OE176625 6.247 9.849 15.271 0.7293 -0.0201 0.1902 + 191GLN NE276626 6.360 10.002 15.393 -0.0745 0.0896 -0.4911 + 191GLN HE2176627 6.290 10.066 15.361 -0.7296 -1.1892 -1.7035 + 191GLN HE2276628 6.439 10.032 15.447 0.7980 0.6501 -2.0162 + 191GLN C76629 6.279 9.726 15.814 -0.5696 0.4888 -0.4224 + 191GLN O76630 6.290 9.817 15.897 -0.3463 -0.3434 0.5083 + 192ALA N76631 6.305 9.604 15.861 -0.0848 -0.1978 0.1033 + 192ALA HN76632 6.283 9.520 15.812 -0.4950 0.1748 -0.3637 + 192ALA CA76633 6.351 9.575 15.990 0.1240 0.0605 0.1943 + 192ALA HA76634 6.400 9.657 16.040 2.1217 0.1038 -1.6640 + 192ALA CB76635 6.231 9.514 16.066 -0.0472 -0.1712 0.2186 + 192ALA HB176636 6.257 9.464 16.162 0.7217 1.8020 1.0998 + 192ALA HB276637 6.170 9.440 16.009 -1.2800 1.4990 -0.7168 + 192ALA HB376638 6.162 9.591 16.106 0.6819 0.2879 0.6188 + 192ALA C76639 6.453 9.465 15.981 0.8808 -0.1327 0.1367 + 192ALA O76640 6.480 9.412 15.874 0.4834 -0.0722 -0.3176 + 193GLN N76641 6.521 9.432 16.090 -0.1483 -0.6541 -0.2638 + 193GLN HN76642 6.520 9.488 16.172 0.3763 -0.1680 -0.5838 + 193GLN CA76643 6.620 9.324 16.080 0.1745 -0.4903 0.1729 + 193GLN HA76644 6.603 9.260 15.994 1.5432 -0.0398 -0.4497 + 193GLN CB76645 6.769 9.362 16.075 0.2598 0.1479 0.1185 + 193GLN HB176646 6.784 9.392 15.969 1.6280 0.4232 0.3670 + 193GLN HB276647 6.835 9.276 16.098 2.4406 1.5682 -0.4448 + 193GLN CG76648 6.803 9.497 16.155 0.1391 -0.6731 0.4032 + 193GLN HG176649 6.774 9.483 16.261 -0.8017 -0.8782 0.1259 + 193GLN HG276650 6.745 9.584 16.118 -0.0781 -0.0279 2.1468 + 193GLN CD76651 6.953 9.529 16.136 0.5706 -0.3954 -0.0469 + 193GLN OE176652 7.002 9.626 16.074 -0.0365 -0.0734 0.2428 + 193GLN NE276653 7.029 9.441 16.203 0.4759 0.1596 0.7319 + 193GLN HE2176654 7.125 9.465 16.193 -0.2495 3.5771 0.8595 + 193GLN HE2276655 6.994 9.394 16.285 -0.0938 3.5386 2.5928 + 193GLN C76656 6.609 9.241 16.208 -0.2635 0.1413 -0.7282 + 193GLN O76657 6.650 9.125 16.218 -0.5981 -0.3389 0.2422 + 194GLY N76658 6.565 9.300 16.321 -0.0694 0.5483 0.5810 + 194GLY HN76659 6.548 9.399 16.320 1.2016 0.7858 -0.7601 + 194GLY CA76660 6.491 9.228 16.429 -0.1994 0.4155 -0.2180 + 194GLY HA176661 6.485 9.295 16.513 -1.3979 -0.9020 0.7825 + 194GLY HA276662 6.556 9.146 16.456 -0.6483 0.6011 1.5467 + 194GLY C76663 6.355 9.174 16.400 0.7793 0.4058 0.0871 + 194GLY O76664 6.309 9.180 16.285 -0.1513 0.4319 -0.0809 + 195ILE N76665 6.281 9.124 16.502 0.2798 0.4074 0.1067 + 195ILE HN76666 6.319 9.118 16.595 -1.4570 -1.1896 0.7702 + 195ILE CA76667 6.146 9.071 16.491 -0.1891 -0.2773 0.0341 + 195ILE HA76668 6.151 9.014 16.399 1.9718 2.0656 -1.4185 + 195ILE CB76669 6.098 8.981 16.612 0.7454 0.9234 0.3718 + 195ILE HB76670 6.087 9.045 16.702 -1.7560 0.0233 0.7939 + 195ILE CG276671 5.954 8.932 16.588 0.2679 -0.3437 0.2121 + 195ILE HG2176672 5.951 8.849 16.514 -3.2070 0.4802 -0.7420 + 195ILE HG2276673 5.887 9.006 16.540 0.2891 -1.0350 -0.9361 + 195ILE HG2376674 5.919 8.897 16.687 1.0056 3.3232 1.9293 + 195ILE CG176675 6.195 8.860 16.642 0.0792 0.1900 0.7794 + 195ILE HG1176676 6.137 8.789 16.704 -2.3454 0.1168 -1.3957 + 195ILE HG1276677 6.280 8.903 16.699 2.0481 0.2599 -2.0174 + 195ILE CD76678 6.246 8.774 16.525 -0.7837 -1.3513 -0.1105 + 195ILE HD176679 6.315 8.829 16.457 -0.7369 -1.0293 0.1952 + 195ILE HD276680 6.168 8.726 16.461 -0.9044 -0.4517 -0.6584 + 195ILE HD376681 6.308 8.691 16.565 -0.3543 -0.9510 0.0705 + 195ILE C76682 6.042 9.181 16.471 0.6455 0.6657 -0.0780 + 195ILE O76683 6.024 9.265 16.557 -0.2718 -0.2689 -0.6234 + 196GLY N76684 5.965 9.170 16.364 -1.1301 0.6335 0.0701 + 196GLY HN76685 5.976 9.092 16.303 0.6762 -0.1685 1.3364 + 196GLY CA76686 5.862 9.263 16.326 -0.2046 0.0380 -0.2719 + 196GLY HA176687 5.801 9.275 16.414 -0.0899 -4.0126 0.5938 + 196GLY HA276688 5.803 9.219 16.247 -0.5923 -0.2310 0.1601 + 196GLY C76689 5.911 9.395 16.273 0.3402 0.2643 0.2991 + 196GLY O76690 6.029 9.414 16.269 0.2380 0.0875 0.4923 + 197ARG N76691 5.820 9.484 16.236 -0.1986 0.0261 -0.3212 + 197ARG HN76692 5.725 9.454 16.236 -0.9352 1.9389 3.1008 + 197ARG CA76693 5.845 9.619 16.198 0.2701 -0.1605 -0.0286 + 197ARG HA76694 5.929 9.621 16.130 1.8007 3.1739 1.6801 + 197ARG CB76695 5.730 9.697 16.137 0.7168 0.8705 -0.7783 + 197ARG HB176696 5.739 9.807 16.142 0.8910 0.8004 0.9999 + 197ARG HB276697 5.633 9.674 16.185 -0.2269 2.8107 -1.6270 + 197ARG CG76698 5.704 9.657 15.986 -0.9049 -0.7640 -0.2481 + 197ARG HG176699 5.794 9.703 15.940 -0.8849 -0.5777 -0.0221 + 197ARG HG276700 5.610 9.704 15.951 -0.4288 1.2587 1.0636 + 197ARG CD76701 5.711 9.520 15.939 -0.1363 0.7012 -0.0080 + 197ARG HD176702 5.805 9.462 15.953 -0.7224 -0.2928 -0.0649 + 197ARG HD276703 5.697 9.530 15.829 -0.4325 0.6698 0.0249 + 197ARG NE76704 5.599 9.435 15.999 -0.2736 -0.1236 -0.0651 + 197ARG HE76705 5.518 9.482 16.033 -0.8782 -0.6369 -0.7506 + 197ARG CZ76706 5.566 9.318 15.946 0.0930 0.2437 -0.0899 + 197ARG NH176707 5.449 9.258 15.960 -0.6035 0.0762 0.3311 + 197ARG HH1176708 5.392 9.286 16.038 -2.2861 0.2528 -0.9031 + 197ARG HH1276709 5.443 9.168 15.918 2.6417 -0.1053 0.0291 + 197ARG NH276710 5.648 9.239 15.875 0.6042 0.0653 0.2044 + 197ARG HH2176711 5.601 9.167 15.825 1.1310 -2.0490 2.5336 + 197ARG HH2276712 5.748 9.240 15.884 0.5642 -2.1036 1.8225 + 197ARG C76713 5.904 9.701 16.320 -0.3355 -0.0342 0.2545 + 197ARG O76714 5.879 9.665 16.436 -0.6604 0.0249 -0.2676 + 198VAL N76715 5.980 9.808 16.297 0.7381 -0.4520 -0.3382 + 198VAL HN76716 6.001 9.840 16.205 -0.0879 0.1454 -0.3343 + 198VAL CA76717 6.036 9.899 16.396 0.2379 0.6086 0.1459 + 198VAL HA76718 6.059 9.834 16.479 -2.9300 2.4941 2.7127 + 198VAL CB76719 6.164 9.969 16.350 0.0515 -0.7309 -0.1013 + 198VAL HB76720 6.140 10.023 16.256 -0.4860 -1.3024 -0.3022 + 198VAL CG176721 6.219 10.066 16.454 0.0381 0.1954 -0.3394 + 198VAL HG1176722 6.163 10.162 16.453 1.1925 0.8722 -1.1787 + 198VAL HG1276723 6.323 10.090 16.426 0.6663 -0.4159 1.3176 + 198VAL HG1376724 6.219 10.026 16.558 2.1851 -1.6853 -0.9747 + 198VAL CG276725 6.268 9.867 16.331 -0.1003 0.6794 0.1436 + 198VAL HG2176726 6.363 9.918 16.305 0.8144 -1.2870 -0.5586 + 198VAL HG2276727 6.248 9.806 16.240 -0.9039 1.1539 -0.0053 + 198VAL HG2376728 6.277 9.798 16.418 0.7497 -0.1279 -0.5520 + 198VAL C76729 5.934 9.991 16.446 0.4070 0.0201 -0.2425 + 198VAL O76730 5.885 10.082 16.387 -0.1140 -0.8528 -0.2583 + 199ARG N76731 5.900 9.969 16.574 -0.1812 0.3496 -0.6026 + 199ARG HN76732 5.953 9.899 16.621 -1.7311 0.3946 1.3081 + 199ARG CA76733 5.796 10.047 16.647 -0.0495 -0.5034 0.5126 + 199ARG HA76734 5.714 10.052 16.577 -0.9574 2.0284 1.6566 + 199ARG CB76735 5.764 9.971 16.781 -0.1452 -0.9029 0.0501 + 199ARG HB176736 5.713 10.047 16.844 0.8229 -0.1589 -0.0489 + 199ARG HB276737 5.866 9.959 16.823 -0.7213 -0.6171 1.6289 + 199ARG CG76738 5.687 9.842 16.768 -0.5552 -0.4959 -1.0423 + 199ARG HG176739 5.737 9.771 16.699 -1.6357 -1.8395 -0.4817 + 199ARG HG276740 5.589 9.867 16.722 -0.5345 0.5161 -0.5537 + 199ARG CD76741 5.666 9.783 16.900 0.1801 0.3545 -0.0428 + 199ARG HD176742 5.611 9.688 16.886 0.3773 0.3621 -0.9063 + 199ARG HD276743 5.611 9.844 16.975 0.4518 -0.5852 0.9563 + 199ARG NE76744 5.797 9.756 16.958 -0.1734 -0.4243 0.3539 + 199ARG HE76745 5.874 9.753 16.894 1.4598 4.0485 1.7253 + 199ARG CZ76746 5.830 9.729 17.085 0.1431 0.1263 0.3049 + 199ARG NH176747 5.952 9.696 17.117 -0.2556 0.7065 -0.4839 + 199ARG HH1176748 5.973 9.633 17.191 1.4142 0.8020 -0.8433 + 199ARG HH1276749 6.014 9.687 17.039 -2.1136 -1.4911 -1.8447 + 199ARG NH276750 5.752 9.735 17.190 0.2450 -0.5159 0.2495 + 199ARG HH2176751 5.775 9.702 17.281 2.3276 -1.1933 -0.4460 + 199ARG HH2276752 5.655 9.747 17.172 0.4018 0.5915 0.0180 + 199ARG C76753 5.841 10.194 16.665 -0.5222 0.6007 -0.1547 + 199ARG O76754 5.959 10.222 16.688 0.5923 0.0120 0.2724 + 200VAL N76755 5.752 10.299 16.657 -0.0569 0.1138 0.0958 + 200VAL HN76756 5.657 10.296 16.626 -0.9563 2.8535 2.2049 + 200VAL CA76757 5.787 10.439 16.694 -0.7222 0.3438 0.3606 + 200VAL HA76758 5.889 10.455 16.660 -0.8593 0.6206 0.0755 + 200VAL CB76759 5.696 10.543 16.633 -0.1987 -0.5668 0.2696 + 200VAL HB76760 5.597 10.499 16.657 -0.4448 0.1251 0.5476 + 200VAL CG176761 5.721 10.682 16.687 -0.4823 -0.0085 -0.3024 + 200VAL HG1176762 5.698 10.688 16.796 0.5073 1.1830 -0.1278 + 200VAL HG1276763 5.654 10.744 16.623 0.1815 -0.4591 -1.4544 + 200VAL HG1376764 5.827 10.711 16.673 -1.4257 2.8135 -2.8728 + 200VAL CG276765 5.718 10.539 16.482 0.8617 0.1305 0.4644 + 200VAL HG2176766 5.668 10.453 16.431 -0.8430 1.3172 0.0636 + 200VAL HG2276767 5.826 10.538 16.459 0.8463 -1.9189 0.2359 + 200VAL HG2376768 5.673 10.631 16.439 -0.2909 -0.1811 0.9489 + 200VAL C76769 5.796 10.445 16.842 0.1638 -0.1216 -0.0428 + 200VAL O76770 5.690 10.429 16.909 0.2700 -0.1121 0.3915 + 201LEU N76771 5.916 10.474 16.898 0.6705 0.4301 -0.3952 + 201LEU HN76772 5.984 10.517 16.839 -0.0882 1.4960 -0.5238 + 201LEU CA76773 5.948 10.458 17.047 -0.0556 -0.7351 0.3666 + 201LEU HA76774 5.925 10.355 17.072 -0.2991 -0.6306 0.5767 + 201LEU CB76775 6.102 10.473 17.063 0.4285 0.2123 -0.1466 + 201LEU HB176776 6.146 10.559 17.007 -1.0529 0.8028 -0.4355 + 201LEU HB276777 6.155 10.390 17.013 0.2939 0.6308 -0.9946 + 201LEU CG76778 6.160 10.466 17.209 -0.7378 -0.1022 0.0074 + 201LEU HG76779 6.122 10.546 17.276 0.9032 0.9873 -0.3281 + 201LEU CD176780 6.125 10.332 17.270 -0.2056 0.1155 0.0853 + 201LEU HD1176781 6.156 10.243 17.212 0.3807 1.0476 -1.0767 + 201LEU HD1276782 6.017 10.311 17.281 -0.0911 0.4461 2.2905 + 201LEU HD1376783 6.170 10.327 17.372 -0.9857 -1.3256 0.3866 + 201LEU CD276784 6.311 10.474 17.183 -0.5437 0.1159 -0.2899 + 201LEU HD2176785 6.352 10.402 17.108 0.6712 -1.0450 1.4126 + 201LEU HD2276786 6.370 10.467 17.277 -0.7393 -1.3993 -0.2564 + 201LEU HD2376787 6.327 10.576 17.143 -0.5055 0.6169 0.9610 + 201LEU C76788 5.878 10.559 17.141 -0.9395 0.7788 0.1218 + 201LEU O76789 5.858 10.541 17.258 -0.5324 0.1188 0.0392 + 202ILE N76790 5.840 10.668 17.083 0.1814 0.1962 0.5255 + 202ILE HN76791 5.892 10.690 17.001 1.8056 0.6215 1.6136 + 202ILE CA76792 5.760 10.775 17.146 -0.3722 0.0137 -0.4848 + 202ILE HA76793 5.805 10.790 17.242 -3.4835 -0.6361 1.2078 + 202ILE CB76794 5.762 10.903 17.072 -0.1435 0.6007 -0.3228 + 202ILE HB76795 5.725 10.884 16.969 -1.6357 -0.1655 0.3223 + 202ILE CG276796 5.685 11.012 17.154 -0.4693 0.6963 -0.0973 + 202ILE HG2176797 5.730 11.031 17.253 1.7941 2.3007 -1.3340 + 202ILE HG2276798 5.577 10.989 17.144 -0.4452 0.6121 -0.1712 + 202ILE HG2376799 5.711 11.109 17.107 2.8771 1.0183 2.0722 + 202ILE CG176800 5.916 10.946 17.045 0.9592 -0.0453 -0.5709 + 202ILE HG1176801 5.961 10.869 16.979 0.4250 -1.1439 0.3191 + 202ILE HG1276802 5.971 10.952 17.141 -1.2478 -1.6112 0.8770 + 202ILE CD76803 5.926 11.080 16.978 -0.0511 0.0276 0.2130 + 202ILE HD176804 5.887 11.163 17.041 -0.4685 -0.0876 0.1134 + 202ILE HD276805 5.863 11.075 16.887 -0.6877 -2.2773 0.7161 + 202ILE HD376806 6.030 11.099 16.946 -0.4868 -0.0638 -1.3004 + 202ILE C76807 5.617 10.729 17.196 0.2690 0.4276 0.5172 + 202ILE O76808 5.596 10.730 17.319 0.3079 0.5521 0.9287 + 203ILE N76809 5.536 10.660 17.108 0.1346 -0.2234 -0.0694 + 203ILE HN76810 5.562 10.668 17.012 -2.8003 1.4457 -0.8456 + 203ILE CA76811 5.410 10.593 17.130 -1.1155 0.4073 -0.1512 + 203ILE HA76812 5.342 10.665 17.171 -1.6555 0.0731 -0.4485 + 203ILE CB76813 5.349 10.550 16.997 -0.2195 0.2730 -0.0080 + 203ILE HB76814 5.417 10.476 16.951 0.4023 0.2230 0.9768 + 203ILE CG276815 5.222 10.468 17.036 -0.0541 -0.4584 0.2443 + 203ILE HG2176816 5.174 10.434 16.941 -0.7427 1.3670 -0.1044 + 203ILE HG2276817 5.153 10.529 17.097 -1.8773 -1.8479 -0.3154 + 203ILE HG2376818 5.236 10.380 17.102 -2.2118 -0.7858 0.3403 + 203ILE CG176819 5.314 10.663 16.903 0.0912 -0.6286 -0.0501 + 203ILE HG1176820 5.392 10.742 16.901 1.4681 -1.9551 -1.2564 + 203ILE HG1276821 5.224 10.710 16.949 0.5775 -1.8028 2.3019 + 203ILE CD76822 5.289 10.625 16.759 -0.5955 -0.7633 -0.0086 + 203ILE HD176823 5.384 10.578 16.726 -0.3262 1.1081 -2.0493 + 203ILE HD276824 5.269 10.709 16.690 0.3342 0.6020 1.3292 + 203ILE HD376825 5.205 10.552 16.754 -0.5209 -0.7748 -1.3380 + 203ILE C76826 5.424 10.478 17.229 -0.3220 0.0815 0.8315 + 203ILE O76827 5.347 10.453 17.326 0.0252 0.0342 0.1337 + 204VAL N76828 5.532 10.395 17.216 0.2364 -0.2031 0.2706 + 204VAL HN76829 5.584 10.414 17.133 0.2976 1.8901 0.7440 + 204VAL CA76830 5.564 10.283 17.305 -0.2410 -0.3963 0.3030 + 204VAL HA76831 5.475 10.225 17.321 -1.3160 1.0423 -0.2105 + 204VAL CB76832 5.670 10.203 17.233 -0.0476 -0.1028 -0.4684 + 204VAL HB76833 5.759 10.262 17.204 0.9805 -1.2009 0.3255 + 204VAL CG176834 5.725 10.091 17.330 0.0807 -0.3408 0.1737 + 204VAL HG1176835 5.777 10.011 17.274 1.3249 0.0171 0.7954 + 204VAL HG1276836 5.645 10.037 17.385 0.8330 -0.7063 0.9340 + 204VAL HG1376837 5.799 10.134 17.401 0.6601 -1.7309 0.4440 + 204VAL CG276838 5.622 10.141 17.093 -0.2740 -0.4165 0.1015 + 204VAL HG2176839 5.698 10.069 17.055 0.0323 -0.6028 1.0560 + 204VAL HG2276840 5.624 10.227 17.022 -2.5959 1.3058 1.9944 + 204VAL HG2376841 5.534 10.073 17.098 2.3792 -4.0891 1.0533 + 204VAL C76842 5.603 10.327 17.448 0.4768 -0.2357 0.1304 + 204VAL O76843 5.571 10.264 17.545 -0.4439 0.1967 0.1809 + 205GLY N76844 5.677 10.435 17.454 0.1194 0.2843 -0.0243 + 205GLY HN76845 5.702 10.484 17.370 -0.7496 0.1620 -0.3607 + 205GLY CA76846 5.722 10.499 17.579 0.3544 0.3070 0.4081 + 205GLY HA176847 5.803 10.560 17.542 0.4807 1.1521 1.9628 + 205GLY HA276848 5.762 10.420 17.641 2.2101 0.2181 -0.8492 + 205GLY C76849 5.611 10.579 17.649 0.0390 -0.4527 -0.4454 + 205GLY O76850 5.599 10.578 17.776 0.0311 0.3506 -0.3346 + 206ILE N76851 5.515 10.646 17.577 0.1936 -0.2813 -0.4257 + 206ILE HN76852 5.514 10.639 17.478 -0.8227 -1.2552 -0.3718 + 206ILE CA76853 5.403 10.714 17.643 0.0940 0.5381 0.0007 + 206ILE HA76854 5.431 10.776 17.727 -2.5790 -0.0163 1.4190 + 206ILE CB76855 5.316 10.807 17.555 -0.5113 0.4794 -0.6842 + 206ILE HB76856 5.386 10.846 17.478 1.6938 -2.3745 -0.2343 + 206ILE CG276857 5.211 10.740 17.483 0.3932 -0.1442 0.1240 + 206ILE HG2176858 5.167 10.798 17.399 -1.2664 -0.5347 0.6882 + 206ILE HG2276859 5.128 10.727 17.556 0.3658 -0.8821 -0.0280 + 206ILE HG2376860 5.234 10.641 17.438 1.6643 0.4872 -0.6718 + 206ILE CG176861 5.248 10.923 17.634 -0.7382 -0.1241 0.4705 + 206ILE HG1176862 5.179 10.883 17.711 0.1382 -1.4246 0.6159 + 206ILE HG1276863 5.189 10.977 17.557 1.8901 -1.5193 -2.7789 + 206ILE CD76864 5.344 11.028 17.697 0.3851 0.2122 0.0701 + 206ILE HD176865 5.385 11.081 17.608 -0.2583 -0.9865 -0.9631 + 206ILE HD276866 5.425 10.971 17.746 -1.1492 -1.0234 1.2797 + 206ILE HD376867 5.283 11.088 17.768 0.4451 -0.2211 0.4864 + 206ILE C76868 5.315 10.616 17.715 -0.5606 -0.6949 -0.1293 + 206ILE O76869 5.270 10.643 17.826 0.3220 0.0868 0.4642 + 207VAL N76870 5.292 10.494 17.654 0.2014 0.4939 0.0682 + 207VAL HN76871 5.325 10.481 17.561 -1.5728 -0.3590 -0.4889 + 207VAL CA76872 5.214 10.391 17.728 -0.1047 0.6202 0.5045 + 207VAL HA76873 5.129 10.438 17.775 -0.5179 -0.8635 1.2916 + 207VAL CB76874 5.141 10.284 17.641 0.5293 0.6459 0.0681 + 207VAL HB76875 5.080 10.335 17.564 -0.3130 -1.2167 -0.5646 + 207VAL CG176876 5.240 10.193 17.577 0.5125 -0.1849 -0.3608 + 207VAL HG1176877 5.291 10.129 17.653 0.6632 1.2853 0.8218 + 207VAL HG1276878 5.312 10.257 17.522 0.3367 1.3700 1.1412 + 207VAL HG1376879 5.195 10.132 17.496 1.9798 -0.6530 -0.8534 + 207VAL CG276880 5.047 10.202 17.740 0.5799 -0.1984 -0.2522 + 207VAL HG2176881 4.972 10.277 17.773 -0.6994 -0.6580 -1.9627 + 207VAL HG2276882 5.098 10.151 17.823 -2.2754 -1.9055 0.6012 + 207VAL HG2376883 4.992 10.122 17.686 0.0788 -0.6206 0.8664 + 207VAL C76884 5.298 10.321 17.834 0.0666 -0.2965 0.1076 + 207VAL O76885 5.251 10.292 17.945 0.2975 -0.0171 -0.7279 + 208LEU N76886 5.435 10.309 17.816 0.4395 -0.3434 0.3690 + 208LEU HN76887 5.470 10.316 17.723 2.3408 -2.3536 0.8398 + 208LEU CA76888 5.530 10.258 17.913 0.2728 -0.0896 0.0319 + 208LEU HA76889 5.501 10.159 17.946 4.7507 -2.0543 -1.1485 + 208LEU CB76890 5.669 10.236 17.852 -0.8234 -0.2828 -0.3682 + 208LEU HB176891 5.695 10.338 17.814 -0.4039 -0.1659 0.2109 + 208LEU HB276892 5.668 10.165 17.767 0.6107 -0.5591 -0.1926 + 208LEU CG76893 5.785 10.202 17.951 0.4317 1.3661 0.4193 + 208LEU HG76894 5.798 10.277 18.032 -0.1893 0.7568 1.0950 + 208LEU CD176895 5.761 10.061 18.020 0.3194 -0.6462 -0.1705 + 208LEU HD1176896 5.661 10.053 18.067 -0.5013 -1.1832 -1.8962 + 208LEU HD1276897 5.835 10.038 18.099 -1.0760 0.7886 1.6502 + 208LEU HD1376898 5.773 9.978 17.947 0.3861 -0.3269 -0.5292 + 208LEU CD276899 5.924 10.203 17.882 -0.2689 0.0358 0.4413 + 208LEU HD2176900 5.944 10.307 17.846 1.2752 0.8301 3.2266 + 208LEU HD2276901 5.933 10.131 17.798 -1.5501 0.6622 -0.2576 + 208LEU HD2376902 6.004 10.178 17.955 -1.3098 0.1069 1.6445 + 208LEU C76903 5.541 10.342 18.038 0.2574 -0.5638 -0.2966 + 208LEU O76904 5.540 10.284 18.148 0.0874 0.2664 -0.1528 + 209GLY N76905 5.537 10.477 18.038 -0.6879 -0.0763 -0.2283 + 209GLY HN76906 5.540 10.515 17.946 1.6487 0.1394 -0.1226 + 209GLY CA76907 5.538 10.568 18.153 0.0116 -0.2396 0.1104 + 209GLY HA176908 5.532 10.669 18.116 -1.9642 -0.1220 0.6332 + 209GLY HA276909 5.620 10.538 18.217 0.2436 -1.4825 -0.7273 + 209GLY C76910 5.416 10.543 18.238 -0.3925 0.1441 0.3702 + 209GLY O76911 5.428 10.527 18.359 0.1125 0.3073 0.1592 + 210LEU N76912 5.298 10.520 18.186 -0.7275 -0.0558 1.0091 + 210LEU HN76913 5.292 10.522 18.086 0.8683 2.9163 0.8756 + 210LEU CA76914 5.193 10.465 18.262 -0.7275 0.0935 0.0619 + 210LEU HA76915 5.172 10.530 18.346 -1.3268 0.2769 -0.2270 + 210LEU CB76916 5.064 10.458 18.181 -0.1271 0.1369 0.0375 + 210LEU HB176917 5.095 10.392 18.097 -0.0531 2.2263 -1.6646 + 210LEU HB276918 5.045 10.560 18.141 1.0444 -0.0853 -1.1791 + 210LEU CG76919 4.946 10.398 18.246 0.6481 0.2998 0.1836 + 210LEU HG76920 4.980 10.306 18.298 -0.1610 -0.1621 -0.0816 + 210LEU CD176921 4.874 10.491 18.340 -0.3855 -1.0790 -0.3464 + 210LEU HD1176922 4.769 10.464 18.364 -1.7041 1.2062 -2.9534 + 210LEU HD1276923 4.851 10.587 18.288 -0.6205 -0.7878 0.2728 + 210LEU HD1376924 4.923 10.511 18.438 -1.7767 1.3408 -0.0266 + 210LEU CD276925 4.839 10.361 18.146 -0.2863 1.0071 0.2175 + 210LEU HD2176926 4.893 10.301 18.070 -0.5556 -0.5297 1.2124 + 210LEU HD2276927 4.809 10.459 18.101 1.2542 0.7437 -1.5386 + 210LEU HD2376928 4.764 10.306 18.205 -0.4629 -0.0813 -0.9780 + 210LEU C76929 5.228 10.328 18.319 0.3162 0.1382 0.2162 + 210LEU O76930 5.201 10.294 18.435 -0.2151 0.1784 -0.2850 + 211LEU N76931 5.272 10.232 18.235 -0.1674 -0.5074 -0.3039 + 211LEU HN76932 5.288 10.255 18.139 3.3017 3.4571 0.9224 + 211LEU CA76933 5.293 10.091 18.279 -0.4484 -0.5295 -0.2042 + 211LEU HA76934 5.200 10.055 18.320 -1.4182 -0.2310 -2.0450 + 211LEU CB76935 5.345 10.008 18.161 0.2969 0.1894 -0.0618 + 211LEU HB176936 5.441 10.048 18.122 -1.2113 -0.1312 -4.5747 + 211LEU HB276937 5.270 10.027 18.082 -1.3778 0.6239 1.5529 + 211LEU CG76938 5.355 9.855 18.196 0.1552 -0.0915 0.8359 + 211LEU HG76939 5.298 9.823 18.286 -1.3556 -1.2823 -0.4801 + 211LEU CD176940 5.306 9.768 18.073 0.8236 -0.3140 0.0898 + 211LEU HD1176941 5.198 9.773 18.048 1.2282 1.2160 -1.5356 + 211LEU HD1276942 5.341 9.665 18.096 -0.4396 -1.0085 -1.0065 + 211LEU HD1376943 5.362 9.801 17.983 0.3451 1.5070 0.4082 + 211LEU CD276944 5.499 9.817 18.226 1.1761 0.0148 -0.1804 + 211LEU HD2176945 5.517 9.708 18.223 -0.3017 -0.2843 1.0803 + 211LEU HD2276946 5.517 9.851 18.330 -0.6032 -0.7785 0.4196 + 211LEU HD2376947 5.573 9.858 18.153 0.1652 -1.1658 -1.9440 + 211LEU C76948 5.390 10.072 18.398 0.5877 0.3563 -0.1358 + 211LEU O76949 5.354 10.004 18.494 -0.0078 0.3992 -0.2643 + 212VAL N76950 5.502 10.151 18.406 0.5921 0.6084 0.3231 + 212VAL HN76951 5.525 10.211 18.329 -1.7367 0.4587 -0.5696 + 212VAL CA76952 5.588 10.146 18.519 -0.0834 -0.0162 -0.0032 + 212VAL HA76953 5.611 10.042 18.538 2.1592 0.3823 -0.2668 + 212VAL CB76954 5.725 10.210 18.500 -0.3123 0.1122 0.0765 + 212VAL HB76955 5.779 10.191 18.595 1.5764 2.9068 -0.3115 + 212VAL CG176956 5.793 10.131 18.385 -0.0467 0.3305 -0.3176 + 212VAL HG1176957 5.784 10.023 18.407 -2.4454 1.0322 2.9267 + 212VAL HG1276958 5.898 10.156 18.359 0.1675 -0.1962 0.0217 + 212VAL HG1376959 5.741 10.144 18.288 0.9400 0.9244 -0.7884 + 212VAL CG276960 5.708 10.356 18.476 0.3344 0.0348 -0.2275 + 212VAL HG2176961 5.652 10.419 18.548 -1.3409 0.5616 -1.9105 + 212VAL HG2276962 5.671 10.372 18.373 1.2628 1.1199 -0.4111 + 212VAL HG2376963 5.809 10.401 18.467 -0.4863 2.4621 1.6635 + 212VAL C76964 5.523 10.203 18.640 0.5216 -0.2032 -0.8521 + 212VAL O76965 5.551 10.151 18.747 0.2826 0.1755 -0.5625 + 213PHE N76966 5.441 10.307 18.631 0.4240 0.1261 0.1196 + 213PHE HN76967 5.416 10.342 18.541 0.3252 -1.3799 -0.4577 + 213PHE CA76968 5.384 10.361 18.755 0.4934 -0.5433 0.1355 + 213PHE HA76969 5.466 10.368 18.826 1.1911 1.3557 -0.7798 + 213PHE CB76970 5.341 10.510 18.736 0.2963 0.0187 -0.0236 + 213PHE HB176971 5.292 10.530 18.638 0.9532 -2.2454 -0.9020 + 213PHE HB276972 5.425 10.582 18.745 -0.8617 1.2760 1.2074 + 213PHE CG76973 5.259 10.552 18.860 -0.1717 -0.2448 -0.0960 + 213PHE CD176974 5.118 10.560 18.856 0.0172 0.5519 0.2486 + 213PHE HD176975 5.074 10.545 18.758 -0.4359 0.4463 0.4665 + 213PHE CE176976 5.043 10.604 18.969 -0.7942 0.9408 0.0254 + 213PHE HE176977 4.935 10.611 18.966 -0.9213 -0.6887 0.2988 + 213PHE CZ76978 5.114 10.626 19.088 0.5041 0.1950 0.1536 + 213PHE HZ76979 5.060 10.659 19.175 4.3474 2.2014 2.0628 + 213PHE CD276980 5.327 10.584 18.975 0.6694 -0.2487 -0.5694 + 213PHE HD276981 5.434 10.579 18.964 0.5449 0.6714 -2.5528 + 213PHE CE276982 5.253 10.610 19.094 0.1724 -0.2286 -0.5539 + 213PHE HE276983 5.305 10.626 19.187 -0.2128 -3.4849 0.3290 + 213PHE C76984 5.291 10.264 18.829 -0.3955 0.1356 0.4054 + 213PHE O76985 5.306 10.257 18.947 -0.2472 -0.2687 0.5305 + 214VAL N76986 5.194 10.192 18.763 0.0005 0.0374 0.4996 + 214VAL HN76987 5.181 10.193 18.664 -1.0779 -0.4978 0.6158 + 214VAL CA76988 5.120 10.088 18.832 -0.0715 0.0339 0.5065 + 214VAL HA76989 5.071 10.128 18.919 -1.6998 -0.5958 -0.0752 + 214VAL CB76990 4.996 10.024 18.753 -0.0930 0.2367 0.7228 + 214VAL HB76991 4.957 9.937 18.810 2.1140 0.0011 1.9909 + 214VAL CG176992 4.885 10.124 18.744 -0.7531 -0.6825 -0.0063 + 214VAL HG1176993 4.917 10.223 18.705 -2.6898 0.0755 0.2017 + 214VAL HG1276994 4.851 10.144 18.848 -0.3505 -1.4849 0.2894 + 214VAL HG1376995 4.794 10.079 18.699 0.1024 -1.7995 -0.6664 + 214VAL CG276996 5.040 9.969 18.614 -0.6084 0.0090 0.2879 + 214VAL HG2176997 5.082 10.048 18.548 1.2571 -0.3414 0.9875 + 214VAL HG2276998 4.953 9.924 18.561 -0.9659 1.4465 -0.3848 + 214VAL HG2376999 5.125 9.898 18.621 -0.3064 0.3949 0.6212 + 214VAL C77000 5.210 9.974 18.885 0.3738 -0.1364 0.2480 + 214VAL O77001 5.199 9.914 18.993 -0.3401 0.0938 -0.0309 + 215SER N77002 5.304 9.926 18.799 -0.3180 -0.3062 -0.1316 + 215SER HN77003 5.319 9.977 18.715 -0.8619 1.3687 0.7388 + 215SER CA77004 5.383 9.809 18.825 0.2205 0.2823 0.4766 + 215SER HA77005 5.327 9.744 18.890 0.3465 0.3797 0.6825 + 215SER CB77006 5.417 9.741 18.688 -0.3838 0.0819 0.1639 + 215SER HB177007 5.320 9.724 18.637 -0.9862 1.9056 0.6148 + 215SER HB277008 5.453 9.640 18.717 2.5762 0.2658 -2.4528 + 215SER OG77009 5.501 9.819 18.603 -0.6698 -0.2684 -0.5192 + 215SER HG177010 5.447 9.881 18.555 -0.9576 -0.4433 -0.4201 + 215SER C77011 5.508 9.838 18.908 0.0555 -0.0775 -0.0282 + 215SER O77012 5.586 9.749 18.931 0.4390 -0.1916 0.4990 + 216THR N77013 5.523 9.959 18.968 -0.0724 0.0310 0.4342 + 216THR HN77014 5.474 10.040 18.938 -1.8022 -1.1876 -0.2250 + 216THR CA77015 5.625 9.982 19.072 0.0984 -0.4667 0.0474 + 216THR HA77016 5.657 9.888 19.115 -1.9604 -0.5809 1.4523 + 216THR CB77017 5.760 10.055 19.024 0.2160 -0.0775 0.4435 + 216THR HB77018 5.827 10.073 19.111 2.2044 -3.3391 -0.2364 + 216THR OG177019 5.724 10.181 18.963 -0.3226 0.1028 -0.1712 + 216THR HG177020 5.647 10.162 18.909 -0.1126 -0.3352 -0.3205 + 216THR CG277021 5.837 9.964 18.927 -0.1326 0.3864 0.2843 + 216THR HG2177022 5.788 9.942 18.830 1.4467 -2.6791 0.0566 + 216THR HG2277023 5.862 9.863 18.968 1.7689 1.5033 2.0701 + 216THR HG2377024 5.927 10.024 18.905 -1.3147 3.5668 3.2824 + 216THR C77025 5.566 10.059 19.191 -0.3296 0.0907 -0.4081 + 216THR O77026 5.466 10.133 19.171 -0.2847 0.0634 -0.4063 + 217THR N77027 5.640 10.065 19.307 0.6340 0.4898 -0.4975 + 217THR HN77028 5.730 10.024 19.316 0.2301 -0.3304 -0.1158 + 217THR CA77029 5.615 10.159 19.419 -0.0985 -0.0210 -0.8012 + 217THR HA77030 5.709 10.210 19.435 -0.2664 -0.0651 0.3634 + 217THR CB77031 5.504 10.266 19.418 0.0228 -0.0262 0.2744 + 217THR HB77032 5.405 10.217 19.403 -0.1230 0.5847 -0.8301 + 217THR OG177033 5.535 10.354 19.305 -0.2695 0.3473 0.2599 + 217THR HG177034 5.528 10.290 19.234 3.7921 0.8012 -0.7818 + 217THR CG277035 5.503 10.350 19.550 0.0731 0.1047 -0.1601 + 217THR HG2177036 5.443 10.440 19.526 -0.7888 -0.4178 -0.0188 + 217THR HG2277037 5.608 10.387 19.561 0.5196 -1.5327 1.6164 + 217THR HG2377038 5.473 10.310 19.649 -0.1393 3.7361 1.4047 + 217THR C77039 5.577 10.079 19.540 -0.0719 -0.1025 0.8657 + 217THR O77040 5.464 10.046 19.569 -0.0390 -0.1407 0.2015 + 218VAL N77041 5.674 10.034 19.622 -0.0645 0.1829 0.7629 + 218VAL HN77042 5.767 10.048 19.589 -0.7283 -1.1252 -1.9457 + 218VAL CA77043 5.657 9.960 19.752 -0.0808 -0.7710 -0.0515 + 218VAL HA77044 5.566 9.903 19.746 0.0129 -0.7983 -1.5581 + 218VAL CB77045 5.774 9.870 19.790 -0.6087 0.4308 0.3650 + 218VAL HB77046 5.873 9.919 19.803 0.9683 -1.6884 -2.6224 + 218VAL CG177047 5.743 9.785 19.918 0.0397 -0.6593 -0.0366 + 218VAL HG1177048 5.824 9.719 19.953 1.3427 0.5104 -0.7376 + 218VAL HG1277049 5.655 9.721 19.894 -0.0297 -0.6695 0.2405 + 218VAL HG1377050 5.717 9.857 19.999 3.0035 1.9528 -1.1781 + 218VAL CG277051 5.796 9.774 19.666 0.1989 0.1614 -0.0423 + 218VAL HG2177052 5.873 9.696 19.686 -0.6188 -1.0824 -1.5090 + 218VAL HG2277053 5.822 9.832 19.575 -1.9651 1.7567 0.2759 + 218VAL HG2377054 5.705 9.713 19.650 -0.6602 1.1286 0.9562 + 218VAL C77055 5.627 10.065 19.868 -0.0914 0.2198 0.0191 + 218VAL O77056 5.699 10.162 19.882 0.2519 0.0705 0.1111 + 219THR N77057 5.528 10.033 19.947 -0.4839 -0.2465 0.1294 + 219THR HN77058 5.467 9.957 19.927 0.3511 -0.8720 -0.0869 + 219THR CA77059 5.496 10.108 20.064 0.7675 0.4171 0.0627 + 219THR HA77060 5.586 10.131 20.118 2.7353 -0.2359 -2.7450 + 219THR CB77061 5.431 10.247 20.027 0.2248 -0.3961 0.4540 + 219THR HB77062 5.509 10.297 19.967 -1.1291 -0.0351 -1.0945 + 219THR OG177063 5.389 10.329 20.133 0.0723 0.0722 0.6863 + 219THR HG177064 5.377 10.415 20.093 -2.1605 -1.3183 -2.0553 + 219THR CG277065 5.304 10.239 19.931 0.8614 -0.2727 0.3227 + 219THR HG2177066 5.332 10.182 19.840 -1.9211 0.0194 -0.7979 + 219THR HG2277067 5.253 10.337 19.915 -0.8118 -1.3138 -0.9765 + 219THR HG2377068 5.216 10.189 19.977 2.5217 -1.1253 2.7702 + 219THR C77069 5.396 10.040 20.154 -0.1747 0.6991 -0.4798 + 219THR O77070 5.332 9.942 20.116 -0.3598 -0.0014 0.3015 + 220ALA N77071 5.379 10.081 20.282 0.2392 0.4849 0.0561 + 220ALA HN77072 5.442 10.155 20.306 0.7562 0.8364 -2.0807 + 220ALA CA77073 5.274 10.044 20.376 -0.3687 -0.3843 0.2333 + 220ALA HA77074 5.292 9.940 20.403 -0.7333 -0.6650 -0.5745 + 220ALA CB77075 5.296 10.136 20.500 0.4297 -0.4697 -0.0496 + 220ALA HB177076 5.217 10.119 20.575 -0.1119 -0.2633 -0.5639 + 220ALA HB277077 5.288 10.243 20.469 3.2511 0.1990 1.2095 + 220ALA HB377078 5.393 10.112 20.548 0.2849 0.6283 0.8220 + 220ALA C77079 5.126 10.054 20.328 -0.0923 0.3231 0.2232 + 220ALA O77080 5.028 9.991 20.363 -0.1655 -0.1535 0.6541 + 221THR N77081 5.104 10.161 20.254 0.8063 0.0240 0.0417 + 221THR HN77082 5.175 10.226 20.227 -0.7111 2.0019 0.5895 + 221THR CA77083 4.967 10.180 20.201 0.0719 -0.4957 -0.1960 + 221THR HA77084 4.934 10.085 20.163 -1.1419 -0.2544 0.2176 + 221THR CB77085 4.869 10.228 20.309 -0.0064 -0.4571 -0.1545 + 221THR HB77086 4.826 10.145 20.370 0.2193 0.6911 1.6554 + 221THR OG177087 4.758 10.301 20.267 0.6303 -0.8858 -0.9006 + 221THR HG177088 4.718 10.239 20.205 -1.3306 -2.1446 1.4562 + 221THR CG277089 4.934 10.320 20.417 -0.0963 0.5094 0.4561 + 221THR HG2177090 4.857 10.380 20.470 -1.3104 1.3633 -2.1261 + 221THR HG2277091 5.014 10.382 20.371 0.2232 0.0725 0.4179 + 221THR HG2377092 4.976 10.246 20.489 -1.6460 -1.0127 -0.1454 + 221THR C77093 4.968 10.273 20.089 -0.5321 0.2696 0.0227 + 221THR O77094 5.029 10.379 20.095 0.0449 0.2655 0.2042 + 222LYS N77095 4.906 10.239 19.978 -0.2939 -0.2344 0.4565 + 222LYS HN77096 4.854 10.153 19.976 -1.4604 0.4469 -2.4960 + 222LYS CA77097 4.881 10.320 19.858 -0.4841 0.0726 -0.4883 + 222LYS HA77098 4.892 10.425 19.883 -3.0155 0.4317 -0.6484 + 222LYS CB77099 4.986 10.286 19.745 -0.0223 -0.9053 0.3304 + 222LYS HB177100 5.090 10.311 19.774 0.9984 -4.3339 0.1373 + 222LYS HB277101 4.955 10.338 19.652 -1.0451 -1.4920 0.3267 + 222LYS CG77102 4.992 10.135 19.713 0.3732 -0.4770 -0.1193 + 222LYS HG177103 4.898 10.098 19.667 -1.6330 3.0410 0.7349 + 222LYS HG277104 5.011 10.077 19.806 -1.5132 -1.8051 -0.5282 + 222LYS CD77105 5.110 10.107 19.622 -0.6129 -0.4996 -0.3114 + 222LYS HD177106 5.200 10.139 19.680 -0.9710 1.5229 -0.7722 + 222LYS HD277107 5.102 10.163 19.526 -0.5246 0.1878 0.0694 + 222LYS CE77108 5.111 9.958 19.591 -0.0998 0.1110 -0.5381 + 222LYS HE177109 5.027 9.917 19.531 0.1511 -0.6263 -0.3917 + 222LYS HE277110 5.087 9.900 19.682 -3.4056 0.7257 -0.8837 + 222LYS NZ77111 5.239 9.917 19.534 -0.2569 -0.1880 0.0806 + 222LYS HZ177112 5.241 9.814 19.528 0.4569 -0.2308 0.8343 + 222LYS HZ277113 5.322 9.949 19.587 -0.6269 -0.9026 1.1267 + 222LYS HZ377114 5.247 9.956 19.438 -0.1129 0.6516 0.4244 + 222LYS C77115 4.734 10.308 19.812 -0.2670 0.7107 -0.1562 + 222LYS O77116 4.667 10.204 19.843 -0.0783 -0.0116 -0.1007 + 223GLY N77117 4.687 10.403 19.722 -0.6094 0.0862 -0.0889 + 223GLY HN77118 4.746 10.478 19.693 0.2931 0.5744 2.7580 + 223GLY CA77119 4.560 10.386 19.660 -0.5094 -0.2579 0.4622 + 223GLY HA177120 4.536 10.472 19.599 4.0101 0.7429 -0.2583 + 223GLY HA277121 4.485 10.357 19.732 -0.6730 -1.1596 -0.0571 + 223GLY C77122 4.564 10.278 19.555 0.2282 0.5150 -0.3689 + 223GLY O77123 4.459 10.212 19.545 0.0450 -0.7342 -0.5268 + 224TYR N77124 4.669 10.270 19.476 0.2836 -0.3727 0.0037 + 224TYR HN77125 4.745 10.332 19.492 -1.4121 1.9759 -0.4621 + 224TYR CA77126 4.673 10.182 19.367 0.1428 0.3293 -0.1506 + 224TYR HA77127 4.575 10.179 19.320 0.2790 -1.8225 -0.4150 + 224TYR CB77128 4.774 10.240 19.258 0.8299 -0.0206 -0.3259 + 224TYR HB177129 4.802 10.182 19.168 -0.0344 1.1440 -1.3773 + 224TYR HB277130 4.873 10.254 19.308 1.5370 -0.0577 -1.6684 + 224TYR CG77131 4.729 10.370 19.206 -0.0686 -0.1763 0.3647 + 224TYR CD177132 4.606 10.363 19.133 -0.2418 0.1665 -0.3279 + 224TYR HD177133 4.545 10.276 19.117 -1.9719 1.0072 1.2238 + 224TYR CE177134 4.554 10.481 19.060 0.2297 0.0972 -0.8039 + 224TYR HE177135 4.457 10.475 19.012 0.6322 2.1885 -1.9883 + 224TYR CZ77136 4.625 10.597 19.068 0.4946 -0.5584 -0.7800 + 224TYR OH77137 4.565 10.709 19.016 -0.1441 0.2206 0.4986 + 224TYR HH77138 4.545 10.771 19.087 0.3484 2.1144 -0.9447 + 224TYR CD277139 4.791 10.499 19.220 -0.4239 0.1254 -0.2075 + 224TYR HD277140 4.875 10.519 19.285 -0.0531 0.4966 -0.7858 + 224TYR CE277141 4.742 10.612 19.148 0.6375 0.4213 -0.1924 + 224TYR HE277142 4.784 10.711 19.165 -0.0935 0.6326 0.3920 + 224TYR C77143 4.714 10.035 19.401 -0.5515 0.0145 0.1478 + 224TYR O77144 4.825 10.005 19.440 -0.4766 -0.5626 -0.1573 + 225ALA N77145 4.623 9.934 19.389 -0.2020 0.7409 -0.2232 + 225ALA HN77146 4.530 9.946 19.354 -0.8260 -3.7333 -0.6489 + 225ALA CA77147 4.657 9.801 19.435 -0.2247 0.4535 -0.0246 + 225ALA HA77148 4.717 9.809 19.524 -0.9977 0.6932 0.4817 + 225ALA CB77149 4.530 9.726 19.483 -0.2402 0.5841 -0.4444 + 225ALA HB177150 4.473 9.676 19.402 -0.9029 0.3981 0.1200 + 225ALA HB277151 4.473 9.802 19.541 -0.1003 1.4566 -1.4258 + 225ALA HB377152 4.554 9.653 19.564 0.5887 1.1658 -0.1478 + 225ALA C77153 4.750 9.720 19.336 0.2669 -0.3192 0.3952 + 225ALA O77154 4.746 9.747 19.212 -0.0700 0.4798 -0.0093 + 226GLY N77155 4.824 9.624 19.395 0.3689 0.2691 0.2279 + 226GLY HN77156 4.811 9.602 19.492 -0.9954 -0.9350 -0.1999 + 226GLY CA77157 4.917 9.539 19.312 0.4172 -0.2432 -0.1762 + 226GLY HA177158 4.852 9.467 19.263 1.5160 -2.4250 1.4044 + 226GLY HA277159 4.979 9.483 19.381 1.3361 -0.8002 -1.4194 + 226GLY C77160 5.011 9.607 19.208 -0.3210 0.4688 0.6464 + 226GLY O77161 5.043 9.724 19.205 0.1430 0.0567 -0.5786 + 227ALA N77162 5.057 9.534 19.111 0.1968 -0.3362 -0.0052 + 227ALA HN77163 5.013 9.444 19.107 -1.2754 0.0804 3.3001 + 227ALA CA77164 5.166 9.555 19.028 0.7326 -0.1581 0.0623 + 227ALA HA77165 5.164 9.648 18.974 1.1592 -0.5440 -0.6202 + 227ALA CB77166 5.299 9.558 19.119 -0.4728 0.3734 0.1836 + 227ALA HB177167 5.319 9.465 19.177 -1.6558 -0.2188 -0.3311 + 227ALA HB277168 5.297 9.653 19.176 0.0921 -1.1170 2.8529 + 227ALA HB377169 5.385 9.571 19.049 -0.8163 -0.8925 -0.5022 + 227ALA C77170 5.178 9.445 18.929 0.3421 -0.2315 -0.3575 + 227ALA O77171 5.279 9.377 18.923 0.1574 0.1472 0.0879 + 228GLY N77172 5.075 9.427 18.844 -0.5668 0.2451 0.3112 + 228GLY HN77173 4.989 9.476 18.847 -0.2249 0.8053 1.1264 + 228GLY CA77174 5.089 9.332 18.735 0.3901 -0.0029 0.5133 + 228GLY HA177175 4.989 9.300 18.706 -0.3870 0.8739 2.1124 + 228GLY HA277176 5.146 9.248 18.772 0.8119 1.1318 2.5467 + 228GLY C77177 5.168 9.375 18.611 0.7024 0.1326 -0.2597 + 228GLY O77178 5.264 9.456 18.614 -0.0748 0.1743 0.2915 + 229LEU N77179 5.135 9.318 18.489 0.5193 0.0320 0.3271 + 229LEU HN77180 5.073 9.240 18.497 2.0705 -1.1127 2.5040 + 229LEU CA77181 5.198 9.358 18.360 -0.1691 0.5277 -0.2471 + 229LEU HA77182 5.145 9.308 18.281 1.2038 -2.7794 0.7420 + 229LEU CB77183 5.181 9.509 18.318 -0.7293 -0.3116 -0.1330 + 229LEU HB177184 5.218 9.509 18.213 0.0391 0.5592 0.1188 + 229LEU HB277185 5.259 9.565 18.375 1.0504 -1.4595 -1.3359 + 229LEU CG77186 5.044 9.577 18.328 0.0055 1.2563 -0.0881 + 229LEU HG77187 4.992 9.530 18.413 1.4937 -1.5905 -0.6346 + 229LEU CD177188 5.059 9.727 18.363 0.2672 -0.8878 -0.0299 + 229LEU HD1177189 5.112 9.782 18.282 1.9355 -0.8552 1.0463 + 229LEU HD1277190 5.132 9.742 18.446 1.1856 3.8841 -1.4032 + 229LEU HD1377191 4.959 9.774 18.376 -0.4044 -1.4874 -2.5507 + 229LEU CD277192 4.956 9.561 18.202 0.5740 -0.2992 -0.2964 + 229LEU HD2177193 4.968 9.639 18.125 1.6828 -1.8515 -1.7622 + 229LEU HD2277194 4.849 9.561 18.232 -0.3365 -1.2015 -3.3019 + 229LEU HD2377195 4.979 9.468 18.146 1.6065 -0.5616 0.5123 + 229LEU C77196 5.346 9.302 18.343 0.3183 -0.2566 -0.1117 + 229LEU O77197 5.423 9.369 18.278 0.1686 -0.5099 -0.0010 + 230ASN N77198 5.388 9.189 18.404 0.4771 0.2011 -0.0604 + 230ASN HN77199 5.326 9.148 18.470 1.0308 1.0187 1.0157 + 230ASN CA77200 5.515 9.131 18.382 -0.4564 -0.0300 -0.0046 + 230ASN HA77201 5.542 9.128 18.278 0.1722 -1.5624 0.1795 + 230ASN CB77202 5.634 9.207 18.441 -0.2322 0.3841 0.6785 + 230ASN HB177203 5.608 9.242 18.544 -2.7133 1.9281 -0.3898 + 230ASN HB277204 5.665 9.298 18.385 -0.3396 -0.7589 -1.3199 + 230ASN CG77205 5.764 9.118 18.429 1.0104 -0.1127 -0.1424 + 230ASN OD177206 5.770 9.025 18.350 -0.4732 0.9843 -0.1812 + 230ASN ND277207 5.868 9.149 18.506 -0.3805 0.6543 0.9199 + 230ASN HD2177208 5.960 9.115 18.486 -1.6009 -0.4289 -4.2337 + 230ASN HD2277209 5.859 9.239 18.550 0.5819 1.6553 -0.8518 + 230ASN C77210 5.504 8.985 18.424 0.2385 0.6180 -0.0760 + 230ASN O77211 5.527 8.955 18.543 0.3109 0.0182 0.1811 + 231PRO N77212 5.466 8.895 18.337 -0.5143 0.5702 -1.1155 + 231PRO CD77213 5.389 8.925 18.212 0.1229 -0.7217 0.0746 + 231PRO HD177214 5.454 8.926 18.121 -0.4070 0.2678 -0.3129 + 231PRO HD277215 5.324 9.015 18.216 0.9018 -0.1028 -0.8022 + 231PRO CA77216 5.450 8.752 18.378 0.6775 0.7259 -0.3010 + 231PRO HA77217 5.385 8.739 18.463 0.6540 0.3896 -0.3674 + 231PRO CB77218 5.383 8.693 18.254 -0.1294 -0.6150 -1.2493 + 231PRO HB177219 5.329 8.598 18.277 0.8099 -1.0015 -0.6130 + 231PRO HB277220 5.457 8.670 18.175 0.3926 1.0870 -1.2990 + 231PRO CG77221 5.296 8.804 18.193 0.5639 -0.4869 0.2463 + 231PRO HG177222 5.255 8.779 18.093 -2.4099 -0.1602 1.2702 + 231PRO HG277223 5.209 8.823 18.259 0.8732 -0.3330 0.6168 + 231PRO C77224 5.580 8.680 18.413 -0.0396 0.2054 -0.1096 + 231PRO O77225 5.574 8.564 18.457 0.3873 0.5021 0.3958 + 232ALA N77226 5.696 8.745 18.403 0.2979 -0.7895 -0.2456 + 232ALA HN77227 5.700 8.838 18.366 -2.0257 -0.4778 0.1276 + 232ALA CA77228 5.834 8.694 18.433 -0.2954 -0.0559 0.2885 + 232ALA HA77229 5.829 8.588 18.449 -2.2004 0.0360 0.4382 + 232ALA CB77230 5.932 8.726 18.321 -0.8305 0.1525 -0.0834 + 232ALA HB177231 5.946 8.836 18.307 -1.2284 -0.1003 -2.9299 + 232ALA HB277232 5.908 8.695 18.218 1.7588 1.2745 -1.1285 + 232ALA HB377233 6.031 8.678 18.337 -0.8463 0.3241 0.5755 + 232ALA C77234 5.887 8.754 18.559 0.0706 0.7384 0.0170 + 232ALA O77235 6.002 8.733 18.594 -0.2820 0.3370 0.3133 + 233ARG N77236 5.800 8.837 18.626 0.2519 -0.6104 0.3163 + 233ARG HN77237 5.707 8.858 18.597 0.1242 0.3679 1.3422 + 233ARG CA77238 5.828 8.914 18.749 -0.1148 0.3539 -0.7981 + 233ARG HA77239 5.903 8.985 18.720 -1.0371 1.5260 -0.4190 + 233ARG CB77240 5.706 8.988 18.796 -0.8117 0.6390 -0.6299 + 233ARG HB177241 5.621 8.921 18.819 1.2360 -2.4729 -1.4323 + 233ARG HB277242 5.676 9.055 18.713 0.7267 1.7854 -0.3139 + 233ARG CG77243 5.744 9.095 18.910 -0.1196 -0.4276 -0.0940 + 233ARG HG177244 5.776 9.034 18.997 2.2390 -1.5241 -1.6454 + 233ARG HG277245 5.653 9.150 18.940 0.4922 1.4837 -1.5316 + 233ARG CD77246 5.847 9.192 18.872 0.5325 -0.1716 0.1266 + 233ARG HD177247 5.810 9.259 18.791 -2.0665 0.0632 1.4313 + 233ARG HD277248 5.934 9.133 18.835 0.7300 -0.1176 0.4992 + 233ARG NE77249 5.889 9.271 18.990 -0.6612 -0.4612 -0.8448 + 233ARG HE77250 5.841 9.354 19.015 -1.6798 -0.8983 -1.3130 + 233ARG CZ77251 5.970 9.236 19.090 -0.9060 -0.1549 0.5423 + 233ARG NH177252 6.034 9.120 19.096 0.3452 -0.1999 -0.0869 + 233ARG HH1177253 6.093 9.093 19.172 0.2210 -0.2917 -0.0226 + 233ARG HH1277254 6.021 9.049 19.027 -1.7438 -0.2562 0.2833 + 233ARG NH277255 6.005 9.324 19.177 -0.0679 0.1905 -0.3747 + 233ARG HH2177256 5.955 9.410 19.169 -2.6515 -1.2475 -1.2160 + 233ARG HH2277257 6.082 9.298 19.236 -0.2017 -0.1502 -0.3458 + 233ARG C77258 5.881 8.833 18.866 0.3637 -0.0337 0.0546 + 233ARG O77259 5.977 8.878 18.926 0.2779 0.0143 -0.2235 + 234CYS N77260 5.822 8.710 18.889 -0.0772 0.2380 -0.0436 + 234CYS HN77261 5.749 8.670 18.836 -0.6174 1.6211 -0.3981 + 234CYS CA77262 5.849 8.635 19.006 -0.0560 -0.1281 -0.0937 + 234CYS HA77263 5.889 8.713 19.070 0.1839 2.4464 -3.1565 + 234CYS CB77264 5.725 8.566 19.059 -0.0189 -0.1973 -0.1014 + 234CYS HB177265 5.746 8.488 19.134 -2.3240 0.5480 1.4365 + 234CYS HB277266 5.669 8.523 18.973 0.0934 -0.4567 -0.0458 + 234CYS SG77267 5.599 8.680 19.135 -0.0557 0.2645 0.3139 + 234CYS HG177268 5.549 8.754 19.037 -0.1540 -0.3325 -0.0892 + 234CYS C77269 5.952 8.525 18.986 -0.9033 0.0702 0.4102 + 234CYS O77270 5.986 8.460 19.083 0.3989 -0.5994 0.2571 + 235LEU N77271 6.016 8.507 18.869 0.3419 -0.7274 -0.7300 + 235LEU HN77272 6.001 8.568 18.791 1.1348 0.5392 0.0650 + 235LEU CA77273 6.118 8.401 18.847 -0.2000 0.3692 -0.2122 + 235LEU HA77274 6.067 8.308 18.867 -1.2107 1.3074 1.9287 + 235LEU CB77275 6.171 8.398 18.699 -0.2560 0.0877 -0.4809 + 235LEU HB177276 6.263 8.337 18.686 -1.1200 -1.2230 -0.6662 + 235LEU HB277277 6.214 8.492 18.661 1.9359 -1.9291 -3.3907 + 235LEU CG77278 6.063 8.344 18.604 -0.8856 0.3280 0.0987 + 235LEU HG77279 5.972 8.403 18.629 -1.9898 -1.1538 -0.3020 + 235LEU CD177280 6.108 8.366 18.460 0.3426 0.1883 0.1369 + 235LEU HD1177281 6.130 8.475 18.456 -2.3730 0.8844 1.6732 + 235LEU HD1277282 6.027 8.332 18.393 2.8851 -0.9922 -2.5352 + 235LEU HD1377283 6.198 8.302 18.454 1.1979 1.2363 1.1395 + 235LEU CD277284 6.046 8.191 18.621 -0.0491 0.1030 -0.1042 + 235LEU HD2177285 5.950 8.161 18.575 0.3319 -1.0546 -0.1788 + 235LEU HD2277286 6.044 8.158 18.726 -2.2757 0.5310 0.0324 + 235LEU HD2377287 6.130 8.138 18.570 0.3928 0.0122 0.7068 + 235LEU C77288 6.236 8.407 18.941 -0.0995 0.4813 -0.4003 + 235LEU O77289 6.284 8.302 18.996 0.0594 0.1077 -0.0351 + 236GLY N77290 6.294 8.528 18.954 -0.4544 0.5962 0.1559 + 236GLY HN77291 6.260 8.596 18.889 1.0632 -1.1117 -2.6199 + 236GLY CA77292 6.405 8.557 19.043 0.6596 0.1400 0.2299 + 236GLY HA177293 6.426 8.662 19.032 -2.2662 0.6841 -1.1443 + 236GLY HA277294 6.481 8.489 19.006 0.1129 0.2461 -1.1561 + 236GLY C77295 6.377 8.524 19.185 -0.4507 0.0936 0.0107 + 236GLY O77296 6.459 8.451 19.246 0.2650 -0.4085 -0.3512 + 237PRO N77297 6.271 8.563 19.245 -0.8053 -0.2245 -0.1292 + 237PRO CD77298 6.210 8.692 19.209 -0.1961 0.2069 -0.2409 + 237PRO HD177299 6.126 8.657 19.146 -1.7530 5.4460 -1.5931 + 237PRO HD277300 6.266 8.768 19.151 0.5508 0.7547 1.1527 + 237PRO CA77301 6.232 8.528 19.380 -0.0284 0.0777 0.0623 + 237PRO HA77302 6.318 8.535 19.444 0.8652 -0.2859 -1.0652 + 237PRO CB77303 6.121 8.628 19.421 0.2714 -0.1660 -0.1716 + 237PRO HB177304 6.127 8.645 19.531 0.4521 0.1902 -0.2362 + 237PRO HB277305 6.021 8.590 19.393 -0.7564 1.5384 1.0163 + 237PRO CG77306 6.149 8.755 19.337 0.1640 0.2797 0.3397 + 237PRO HG177307 6.047 8.792 19.311 0.2576 -0.0449 -0.5202 + 237PRO HG277308 6.207 8.829 19.396 -2.0301 -0.6591 4.0312 + 237PRO C77309 6.184 8.385 19.392 0.4434 0.4366 -0.1762 + 237PRO O77310 6.191 8.322 19.502 0.4798 0.1126 0.0824 + 238ALA N77311 6.130 8.319 19.285 -0.2276 -0.3248 0.3791 + 238ALA HN77312 6.120 8.360 19.195 -0.7523 1.0258 1.0135 + 238ALA CA77313 6.095 8.176 19.290 -0.9026 0.4723 -0.0574 + 238ALA HA77314 6.023 8.158 19.369 -0.5836 -0.7849 -0.0322 + 238ALA CB77315 6.034 8.130 19.154 -0.1064 0.5003 -0.1688 + 238ALA HB177316 6.013 8.021 19.157 1.9021 0.0913 1.6807 + 238ALA HB277317 6.111 8.143 19.074 2.8297 1.7406 2.6286 + 238ALA HB377318 5.948 8.196 19.132 -0.4526 -0.0346 -0.4345 + 238ALA C77319 6.219 8.083 19.299 -0.6412 1.0485 -0.0253 + 238ALA O77320 6.223 7.987 19.378 -0.4677 -0.5531 0.2132 + 239ILE N77321 6.322 8.122 19.226 -0.0618 0.3653 -0.0945 + 239ILE HN77322 6.315 8.211 19.180 -0.7977 -0.4762 -1.6971 + 239ILE CA77323 6.447 8.047 19.224 1.0032 -0.0178 0.0410 + 239ILE HA77324 6.410 7.947 19.218 -1.1084 0.7942 -1.3259 + 239ILE CB77325 6.549 8.063 19.098 0.3721 0.3220 -0.6275 + 239ILE HB77326 6.488 8.055 19.005 -1.1109 -0.0759 0.3375 + 239ILE CG277327 6.626 8.193 19.102 0.5948 0.0985 -0.5002 + 239ILE HG2177328 6.685 8.216 19.192 0.6889 0.7511 -0.7234 + 239ILE HG2277329 6.568 8.284 19.078 0.0833 -0.0394 0.1793 + 239ILE HG2377330 6.709 8.185 19.028 0.6424 -4.0702 -0.2313 + 239ILE CG177331 6.647 7.941 19.087 -0.6189 0.4522 -1.1886 + 239ILE HG1177332 6.584 7.855 19.120 2.3375 -1.4992 -0.2749 + 239ILE HG1277333 6.730 7.939 19.160 0.0971 -1.8603 -1.9892 + 239ILE CD77334 6.704 7.915 18.949 -0.3972 -0.1962 0.4610 + 239ILE HD177335 6.752 8.004 18.903 -1.7835 -1.1644 -3.1445 + 239ILE HD277336 6.628 7.868 18.883 1.6943 -2.3696 -0.5589 + 239ILE HD377337 6.778 7.833 18.959 -0.7634 -0.5155 0.5908 + 239ILE C77338 6.531 8.058 19.355 0.3946 -0.1998 -0.4696 + 239ILE O77339 6.589 7.957 19.400 0.0478 -0.1933 0.1136 + 240VAL N77340 6.533 8.178 19.421 -0.1583 -0.1678 0.2596 + 240VAL HN77341 6.491 8.257 19.376 0.6562 -0.3908 -0.9439 + 240VAL CA77342 6.574 8.200 19.564 0.2287 0.2671 0.4584 + 240VAL HA77343 6.678 8.172 19.575 0.8060 2.1248 0.1220 + 240VAL CB77344 6.569 8.348 19.579 -0.0554 -0.1330 -0.2336 + 240VAL HB77345 6.485 8.409 19.539 1.4994 0.7339 -2.3954 + 240VAL CG177346 6.600 8.391 19.726 0.1294 0.1121 0.2187 + 240VAL HG1177347 6.614 8.500 19.742 0.8687 -0.3516 3.3691 + 240VAL HG1277348 6.693 8.339 19.758 0.7804 -0.2762 -2.1077 + 240VAL HG1377349 6.514 8.359 19.789 -0.2653 1.1240 0.2182 + 240VAL CG277350 6.689 8.395 19.496 0.4332 0.3107 0.1080 + 240VAL HG2177351 6.736 8.488 19.534 -0.1332 0.0757 1.4602 + 240VAL HG2277352 6.680 8.395 19.386 -0.2364 0.5077 0.1603 + 240VAL HG2377353 6.766 8.316 19.513 -1.1262 -1.0760 1.0809 + 240VAL C77354 6.490 8.118 19.666 0.2199 -0.2167 0.1968 + 240VAL O77355 6.548 8.057 19.759 0.4197 0.3456 -0.2659 + 241ARG N77356 6.362 8.114 19.654 0.3787 0.4777 0.0894 + 241ARG HN77357 6.318 8.159 19.576 1.7685 0.3074 -0.8146 + 241ARG CA77358 6.267 8.082 19.760 -0.2834 0.1305 0.4714 + 241ARG HA77359 6.316 8.076 19.856 0.0441 -0.8680 0.2535 + 241ARG CB77360 6.162 8.199 19.776 -0.1599 -0.6447 -0.4200 + 241ARG HB177361 6.100 8.175 19.865 0.2394 2.8943 0.9582 + 241ARG HB277362 6.090 8.211 19.692 0.0270 -0.9320 -0.6235 + 241ARG CG77363 6.226 8.337 19.803 0.1180 -0.1064 0.4703 + 241ARG HG177364 6.288 8.355 19.713 0.2270 -3.7182 -0.3310 + 241ARG HG277365 6.292 8.327 19.892 1.6571 -1.9242 -0.7953 + 241ARG CD77366 6.123 8.452 19.816 -0.6215 -0.1681 0.1898 + 241ARG HD177367 6.047 8.446 19.735 0.3651 0.3439 -0.8064 + 241ARG HD277368 6.183 8.545 19.810 -0.6258 0.0810 2.8068 + 241ARG NE77369 6.069 8.437 19.956 0.1931 -0.3064 -0.0036 + 241ARG HE77370 5.990 8.378 19.971 -0.6914 1.1522 1.3206 + 241ARG CZ77371 6.110 8.497 20.063 0.1787 0.2510 -0.4083 + 241ARG NH177372 6.056 8.477 20.180 0.1196 0.6001 -0.4754 + 241ARG HH1177373 6.000 8.396 20.196 -0.6147 1.1532 -0.2071 + 241ARG HH1277374 6.086 8.522 20.264 0.2978 -0.8318 0.2710 + 241ARG NH277375 6.204 8.592 20.060 -0.7552 0.3482 0.1862 + 241ARG HH2177376 6.268 8.606 19.984 -0.9411 1.1180 0.1567 + 241ARG HH2277377 6.251 8.618 20.145 1.1817 -2.4319 0.1069 + 241ARG C77378 6.186 7.948 19.747 -0.1927 0.0066 -0.1520 + 241ARG O77379 6.115 7.899 19.834 -0.1201 -0.1477 -0.0099 + 242GLY N77380 6.184 7.888 19.630 0.6370 -0.4928 -0.0214 + 242GLY HN77381 6.216 7.933 19.547 -3.3518 0.7295 -1.0827 + 242GLY CA77382 6.103 7.772 19.593 -0.2006 -0.9314 -0.9227 + 242GLY HA177383 6.127 7.680 19.645 -0.8843 0.2296 1.6024 + 242GLY HA277384 6.112 7.782 19.486 -1.4890 2.3072 -0.8231 + 242GLY C77385 5.953 7.780 19.614 -0.4858 -0.1889 -0.7779 + 242GLY O77386 5.898 7.888 19.621 0.6465 -0.1742 -0.6281 + 243GLY N77387 5.882 7.662 19.610 0.1113 -0.2999 -0.5345 + 243GLY HN77388 5.938 7.580 19.601 3.6977 2.0738 -2.8150 + 243GLY CA77389 5.742 7.644 19.644 -0.3571 -0.1520 0.3631 + 243GLY HA177390 5.733 7.668 19.749 0.4178 1.9865 -0.0084 + 243GLY HA277391 5.716 7.542 19.622 0.1962 -0.0207 -0.9565 + 243GLY C77392 5.646 7.730 19.572 -0.1364 0.2243 -0.2114 + 243GLY O77393 5.647 7.741 19.447 0.4199 0.2987 -0.0626 + 244HSD N77394 5.554 7.790 19.649 -0.1689 -0.5293 -0.0514 + 244HSD HN77395 5.571 7.787 19.748 -2.0869 1.5275 0.4457 + 244HSD CA77396 5.440 7.864 19.606 -0.4511 0.2014 -0.2840 + 244HSD HA77397 5.367 7.792 19.570 0.1469 0.3690 -1.8611 + 244HSD CB77398 5.383 7.949 19.723 0.2975 0.2231 -0.5896 + 244HSD HB177399 5.287 8.003 19.705 0.8581 1.2976 -0.4885 + 244HSD HB277400 5.463 8.020 19.752 2.8423 -2.3033 -0.9996 + 244HSD ND177401 5.311 7.748 19.856 0.1638 0.1515 0.4015 + 244HSD HD177402 5.255 7.719 19.778 -1.0354 1.8030 0.6223 + 244HSD CG77403 5.367 7.870 19.854 0.1968 -0.5540 -0.4276 + 244HSD CE177404 5.336 7.694 19.983 0.6292 1.0031 0.3059 + 244HSD HE177405 5.300 7.596 20.012 -0.8888 1.9909 1.9297 + 244HSD NE277406 5.405 7.778 20.060 -0.3341 -0.1041 0.2013 + 244HSD CD277407 5.425 7.885 19.979 -0.2259 0.1897 0.0128 + 244HSD HD277408 5.474 7.973 20.019 -1.6029 0.3768 1.3588 + 244HSD C77409 5.450 7.953 19.484 -0.2192 -0.0946 -0.0202 + 244HSD O77410 5.366 7.956 19.395 -0.5790 0.1770 -0.4221 + 245LEU N77411 5.563 8.024 19.476 -0.1692 0.2239 0.1145 + 245LEU HN77412 5.637 8.013 19.542 2.4104 -1.1316 -2.7264 + 245LEU CA77413 5.598 8.115 19.368 -1.2282 -0.2089 0.3429 + 245LEU HA77414 5.517 8.185 19.357 -1.6748 -0.9197 -1.2117 + 245LEU CB77415 5.736 8.192 19.403 0.0595 -0.1655 -0.0863 + 245LEU HB177416 5.775 8.249 19.316 1.2541 -0.7590 0.0426 + 245LEU HB277417 5.811 8.112 19.422 -1.9491 -2.6849 -1.9718 + 245LEU CG77418 5.709 8.293 19.516 -0.5463 -1.2777 -0.1967 + 245LEU HG77419 5.641 8.254 19.595 0.1636 -0.7073 0.7176 + 245LEU CD177420 5.828 8.335 19.591 -0.0855 0.1011 0.4347 + 245LEU HD1177421 5.867 8.248 19.649 -1.7213 -0.5072 0.6639 + 245LEU HD1277422 5.807 8.410 19.671 0.3779 -0.9980 1.6363 + 245LEU HD1377423 5.905 8.368 19.518 -1.4173 1.1527 -0.5319 + 245LEU CD277424 5.646 8.416 19.460 -0.2120 0.5503 -0.7915 + 245LEU HD2177425 5.612 8.477 19.547 0.2964 -1.0902 0.5990 + 245LEU HD2277426 5.551 8.404 19.403 -0.4723 1.5491 -0.5913 + 245LEU HD2377427 5.717 8.476 19.398 0.0462 -0.5454 -1.5784 + 245LEU C77428 5.613 8.045 19.230 0.0342 0.4787 -0.0094 + 245LEU O77429 5.579 8.113 19.136 0.0528 0.1599 0.6577 + 246TRP N77430 5.671 7.927 19.218 0.0629 0.7165 -0.1354 + 246TRP HN77431 5.690 7.874 19.300 -0.2329 0.5603 -0.1693 + 246TRP CA77432 5.668 7.848 19.089 -0.5413 -0.3498 0.1760 + 246TRP HA77433 5.707 7.911 19.010 1.3252 1.5863 2.4883 + 246TRP CB77434 5.760 7.716 19.107 -0.2689 0.2641 -0.0081 + 246TRP HB177435 5.742 7.646 19.023 -0.3461 -0.7756 0.8701 + 246TRP HB277436 5.726 7.674 19.203 0.1440 1.1829 0.5603 + 246TRP CG77437 5.908 7.731 19.114 0.4649 -0.5851 0.0373 + 246TRP CD177438 5.991 7.686 19.211 -0.0857 0.1060 -0.4728 + 246TRP HD177439 5.965 7.637 19.304 -0.1371 2.2368 0.7030 + 246TRP NE177440 6.119 7.721 19.171 -0.1548 0.2321 -0.8299 + 246TRP HE177441 6.190 7.686 19.229 -0.2912 0.0683 -0.7625 + 246TRP CE277442 6.121 7.781 19.053 -0.2583 0.2275 -0.3355 + 246TRP CD277443 5.987 7.781 19.005 0.0314 -0.1367 -0.2719 + 246TRP CE377444 5.958 7.822 18.871 -0.1029 -1.1744 -0.6495 + 246TRP HE377445 5.861 7.806 18.827 -0.0659 -0.0958 -1.1367 + 246TRP CZ377446 6.064 7.875 18.794 0.0325 -0.5139 0.5053 + 246TRP HZ377447 6.048 7.907 18.692 -0.5487 0.1455 0.7902 + 246TRP CZ277448 6.225 7.829 18.978 0.0113 -0.1671 0.8282 + 246TRP HZ277449 6.329 7.842 19.004 0.3988 0.0393 -0.7298 + 246TRP CH277450 6.193 7.879 18.848 -1.1657 0.1161 0.4103 + 246TRP HH277451 6.270 7.923 18.785 -0.3436 -3.4110 -1.3076 + 246TRP C77452 5.525 7.803 19.060 -1.0414 -0.4443 -0.0128 + 246TRP O77453 5.474 7.822 18.947 1.0429 0.6394 0.7906 + 247ASN N77454 5.459 7.762 19.164 0.8321 0.2911 0.1173 + 247ASN HN77455 5.511 7.758 19.249 0.6918 2.0560 0.3258 + 247ASN CA77456 5.322 7.717 19.156 0.3258 -0.1871 -0.2790 + 247ASN HA77457 5.316 7.644 19.077 -1.2955 -0.6906 0.2638 + 247ASN CB77458 5.276 7.640 19.288 0.1884 0.3487 0.5780 + 247ASN HB177459 5.190 7.575 19.261 -0.5557 0.9914 1.3208 + 247ASN HB277460 5.234 7.717 19.357 -1.2377 -0.4429 0.6394 + 247ASN CG77461 5.384 7.551 19.355 0.7269 -0.1526 -0.9486 + 247ASN OD177462 5.473 7.495 19.292 -0.2988 -0.1762 -0.4567 + 247ASN ND277463 5.385 7.558 19.492 -0.1246 0.4383 -0.9945 + 247ASN HD2177464 5.436 7.487 19.542 -0.2904 2.1846 1.8851 + 247ASN HD2277465 5.323 7.614 19.547 1.0203 0.6471 0.1203 + 247ASN C77466 5.221 7.829 19.114 0.8034 -0.2183 0.2351 + 247ASN O77467 5.134 7.802 19.033 0.4428 -0.7545 0.0222 + 248GLY N77468 5.234 7.957 19.161 0.0270 0.2595 0.0775 + 248GLY HN77469 5.299 7.977 19.233 1.8277 -0.0951 -1.3600 + 248GLY CA77470 5.152 8.071 19.114 -0.6404 0.5824 -0.7046 + 248GLY HA177471 5.194 8.161 19.156 1.7860 0.5035 -2.7591 + 248GLY HA277472 5.050 8.043 19.137 -0.1085 -0.5382 0.4405 + 248GLY C77473 5.155 8.115 18.976 0.4537 -1.1529 0.4336 + 248GLY O77474 5.090 8.212 18.947 -0.6490 0.0332 0.1772 + 249HSD N77475 5.240 8.064 18.877 0.4540 -0.6331 -0.2223 + 249HSD HN77476 5.300 7.988 18.900 -0.0936 -0.9221 0.3141 + 249HSD CA77477 5.282 8.142 18.757 0.4185 -0.1919 -0.3258 + 249HSD HA77478 5.296 8.246 18.781 0.0403 0.1637 -1.5519 + 249HSD CB77479 5.403 8.079 18.679 -0.7698 0.0779 -0.6306 + 249HSD HB177480 5.411 8.116 18.575 1.1347 -0.0107 -0.5554 + 249HSD HB277481 5.420 7.971 18.698 0.3557 0.5383 1.2287 + 249HSD ND177482 5.580 8.126 18.861 -0.4917 0.0244 0.1700 + 249HSD HD177483 5.551 8.065 18.935 1.0291 0.4351 1.1497 + 249HSD CG77484 5.530 8.151 18.734 -0.8531 -0.0911 -0.2153 + 249HSD CE177485 5.695 8.201 18.871 0.8352 0.0118 0.2826 + 249HSD HE177486 5.744 8.189 18.968 0.3559 -0.7139 0.4456 + 249HSD NE277487 5.722 8.273 18.765 0.0856 -0.0216 0.3376 + 249HSD CD277488 5.619 8.238 18.680 -0.9828 0.2867 -0.0189 + 249HSD HD277489 5.612 8.290 18.585 0.5573 -1.9590 -1.4734 + 249HSD C77490 5.172 8.145 18.650 0.0972 0.0840 -0.4424 + 249HSD O77491 5.174 8.228 18.561 0.0540 0.0834 -0.3276 + 250TRP N77492 5.075 8.052 18.658 0.7094 0.1460 0.6844 + 250TRP HN77493 5.075 7.989 18.735 -1.1838 1.1766 1.6045 + 250TRP CA77494 4.957 8.052 18.574 0.3145 0.1519 0.2406 + 250TRP HA77495 4.997 8.056 18.474 2.7204 1.4150 1.1704 + 250TRP CB77496 4.882 7.922 18.602 -0.4963 0.0320 0.1019 + 250TRP HB177497 4.941 7.835 18.568 -0.6766 -0.3227 0.6910 + 250TRP HB277498 4.798 7.915 18.529 -0.6600 -0.6749 0.3539 + 250TRP CG77499 4.824 7.893 18.739 0.0244 0.2646 -0.0416 + 250TRP CD177500 4.887 7.868 18.854 -0.1481 0.7519 -0.8005 + 250TRP HD177501 4.994 7.857 18.853 0.1219 2.9925 -0.8415 + 250TRP NE177502 4.793 7.843 18.955 0.1455 -0.5382 -0.0307 + 250TRP HE177503 4.816 7.829 19.049 1.6497 -0.2326 -0.3292 + 250TRP CE277504 4.666 7.867 18.908 -0.3518 -0.4349 -0.0754 + 250TRP CD277505 4.681 7.897 18.767 1.4936 0.8755 -0.4695 + 250TRP CE377506 4.565 7.926 18.689 -0.6958 0.2712 0.2571 + 250TRP HE377507 4.581 7.961 18.588 3.1248 1.4533 1.0794 + 250TRP CZ377508 4.434 7.913 18.753 -0.3303 0.3390 -0.5286 + 250TRP HZ377509 4.345 7.940 18.698 0.4872 0.2188 -1.9509 + 250TRP CZ277510 4.544 7.862 18.970 0.8934 0.4100 -0.1333 + 250TRP HZ277511 4.534 7.837 19.075 -0.9343 0.6063 -0.2146 + 250TRP CH277512 4.427 7.890 18.895 -0.0175 -0.3156 -0.7227 + 250TRP HH277513 4.331 7.893 18.943 -0.5096 0.2264 -1.7039 + 250TRP C77514 4.862 8.172 18.603 -0.0880 -0.3249 0.1764 + 250TRP O77515 4.794 8.213 18.511 -0.3703 -0.1724 -0.0238 + 251VAL N77516 4.861 8.236 18.723 0.5932 0.1213 -0.3884 + 251VAL HN77517 4.932 8.204 18.786 -0.8913 -0.1397 1.2134 + 251VAL CA77518 4.766 8.337 18.764 -0.6082 -0.4864 -0.1924 + 251VAL HA77519 4.679 8.311 18.705 -0.5152 1.0574 -1.0449 + 251VAL CB77520 4.740 8.324 18.915 -0.1910 -0.8178 0.3698 + 251VAL HB77521 4.827 8.351 18.978 0.3617 1.0066 -1.0833 + 251VAL CG177522 4.621 8.423 18.951 1.1967 -0.5304 0.2201 + 251VAL HG1177523 4.537 8.422 18.878 1.1612 1.9066 0.1291 + 251VAL HG1277524 4.660 8.526 18.965 0.1915 -0.2625 1.2527 + 251VAL HG1377525 4.583 8.386 19.049 -2.2136 -0.0354 -0.7982 + 251VAL CG277526 4.703 8.181 18.960 -0.0713 0.0504 -0.3327 + 251VAL HG2177527 4.647 8.127 18.880 -0.7986 0.1848 0.0809 + 251VAL HG2277528 4.646 8.186 19.054 1.2102 0.0235 0.4692 + 251VAL HG2377529 4.798 8.131 18.987 -1.3244 -1.7280 0.9608 + 251VAL C77530 4.802 8.478 18.721 -0.1682 0.4848 -0.6559 + 251VAL O77531 4.724 8.567 18.700 0.2448 0.6549 -0.0864 + 252PHE N77532 4.936 8.494 18.689 0.0695 -0.6196 0.3593 + 252PHE HN77533 5.008 8.425 18.689 0.7324 0.0502 -0.0307 + 252PHE CA77534 4.983 8.622 18.635 -0.3261 -0.1852 0.3013 + 252PHE HA77535 4.939 8.706 18.687 1.8102 -0.3793 2.6320 + 252PHE CB77536 5.141 8.636 18.660 0.0303 -0.0055 0.7270 + 252PHE HB177537 5.160 8.745 18.651 -2.2597 0.4465 0.8165 + 252PHE HB277538 5.194 8.584 18.577 -1.9649 0.8038 -1.1691 + 252PHE CG77539 5.189 8.589 18.795 -0.3741 -0.1613 -0.2726 + 252PHE CD177540 5.128 8.618 18.914 -0.0686 -0.3767 -0.4405 + 252PHE HD177541 5.038 8.678 18.921 0.4790 0.3756 0.3267 + 252PHE CE177542 5.177 8.574 19.040 0.5053 0.1330 0.2764 + 252PHE HE177543 5.131 8.600 19.134 -0.3493 1.5660 -0.5037 + 252PHE CZ77544 5.301 8.510 19.047 -0.0100 -0.0346 -0.2687 + 252PHE HZ77545 5.340 8.500 19.147 1.8782 0.4648 -0.9268 + 252PHE CD277546 5.308 8.506 18.804 0.3203 -0.2101 -0.4360 + 252PHE HD277547 5.364 8.488 18.713 1.5761 1.6761 -0.0924 + 252PHE CE277548 5.371 8.479 18.932 -0.4938 -0.4050 0.4875 + 252PHE HE277549 5.457 8.415 18.942 -0.2235 -0.1794 -0.3009 + 252PHE C77550 4.970 8.643 18.486 -0.4506 -0.1651 -0.3564 + 252PHE O77551 5.027 8.742 18.440 0.1635 0.1141 0.3797 + 253TRP N77552 4.908 8.551 18.412 0.2139 0.5055 -0.1866 + 253TRP HN77553 4.875 8.469 18.458 -0.5021 1.8494 1.7983 + 253TRP CA77554 4.872 8.575 18.274 -0.0489 -0.3924 0.4125 + 253TRP HA77555 4.916 8.667 18.237 -0.6349 -0.6247 -0.9287 + 253TRP CB77556 4.908 8.458 18.184 -0.1339 -0.5458 0.1593 + 253TRP HB177557 4.864 8.474 18.083 1.5998 2.4199 -0.2679 + 253TRP HB277558 4.868 8.366 18.231 1.2387 -1.4697 -0.4101 + 253TRP CG77559 5.056 8.443 18.168 -0.0965 0.3648 0.0163 + 253TRP CD177560 5.139 8.351 18.228 -0.0208 -0.2806 -0.4142 + 253TRP HD177561 5.115 8.307 18.323 1.9300 -1.7106 -0.5207 + 253TRP NE177562 5.261 8.351 18.158 -0.4346 -0.9339 -0.3730 + 253TRP HE177563 5.350 8.320 18.182 0.8714 3.6080 1.6721 + 253TRP CE277564 5.257 8.452 18.062 -0.6284 1.4569 -0.3881 + 253TRP CD277565 5.130 8.514 18.062 -0.0475 0.3785 0.4790 + 253TRP CE377566 5.098 8.606 17.965 0.2621 0.4115 -0.7711 + 253TRP HE377567 5.001 8.654 17.959 0.0914 0.0949 -0.5432 + 253TRP CZ377568 5.188 8.639 17.865 0.3340 0.0797 0.1488 + 253TRP HZ377569 5.172 8.700 17.777 0.5584 0.3978 0.3259 + 253TRP CZ277570 5.355 8.489 17.973 0.4067 0.0752 -0.3029 + 253TRP HZ277571 5.456 8.449 17.968 0.8390 1.1915 -0.8319 + 253TRP CH277572 5.322 8.584 17.883 0.2594 -0.1463 0.0158 + 253TRP HH277573 5.388 8.602 17.800 -0.0552 1.2326 0.0436 + 253TRP C77574 4.726 8.598 18.258 -0.6026 -1.0824 0.4051 + 253TRP O77575 4.682 8.651 18.152 -0.5879 0.3904 0.3101 + 254VAL N77576 4.646 8.582 18.362 0.0681 -0.5820 0.5605 + 254VAL HN77577 4.679 8.556 18.452 0.3642 2.0930 1.2996 + 254VAL CA77578 4.500 8.606 18.356 0.2310 -0.2230 0.7555 + 254VAL HA77579 4.468 8.532 18.285 -0.9601 1.7678 -0.9037 + 254VAL CB77580 4.440 8.574 18.495 0.1735 0.1042 0.4411 + 254VAL HB77581 4.497 8.635 18.568 0.0153 0.6965 0.0722 + 254VAL CG177582 4.292 8.616 18.498 -0.3108 0.1898 -0.0953 + 254VAL HG1177583 4.236 8.567 18.415 -1.0500 0.1376 0.4232 + 254VAL HG1277584 4.286 8.727 18.493 1.2899 0.2762 -0.6612 + 254VAL HG1377585 4.262 8.587 18.601 1.3697 -1.1071 0.0711 + 254VAL CG277586 4.465 8.421 18.520 0.3862 -0.0478 0.6851 + 254VAL HG2177587 4.463 8.402 18.630 0.2046 1.3445 0.9327 + 254VAL HG2277588 4.565 8.389 18.484 -0.1039 0.4757 -1.2096 + 254VAL HG2377589 4.393 8.357 18.464 1.1349 1.0541 -1.6574 + 254VAL C77590 4.452 8.737 18.304 -0.0139 -0.1615 -0.6665 + 254VAL O77591 4.365 8.737 18.215 -0.2424 -0.1235 -0.5470 + 255GLY N77592 4.508 8.856 18.356 -0.8295 0.4244 -1.1881 + 255GLY HN77593 4.574 8.833 18.427 1.0312 0.7567 -2.7234 + 255GLY CA77594 4.487 8.999 18.307 0.8497 -0.0379 0.4513 + 255GLY HA177595 4.531 9.073 18.373 0.4163 0.1938 0.4792 + 255GLY HA277596 4.381 9.009 18.289 0.7388 -3.3232 -1.6143 + 255GLY C77597 4.537 9.030 18.169 -0.5318 0.0972 -0.0433 + 255GLY O77598 4.453 9.070 18.082 0.1311 0.1151 -0.0694 + 256PRO N77599 4.666 9.001 18.131 -0.4729 0.3211 0.2019 + 256PRO CD77600 4.774 8.964 18.221 0.3267 -0.0160 -0.0234 + 256PRO HD177601 4.760 8.866 18.272 -1.8026 0.2510 -0.0047 + 256PRO HD277602 4.783 9.048 18.292 0.8050 3.2992 -3.6765 + 256PRO CA77603 4.712 8.980 17.994 -0.1695 -0.0928 0.4733 + 256PRO HA77604 4.725 9.079 17.953 -0.3696 0.7006 2.2205 + 256PRO CB77605 4.847 8.903 17.999 -0.3525 0.3157 0.3057 + 256PRO HB177606 4.907 8.936 17.912 -0.7898 2.2337 0.6738 + 256PRO HB277607 4.833 8.793 18.011 0.6827 0.0247 -0.9947 + 256PRO CG77608 4.900 8.948 18.135 -0.6981 -0.0905 0.9894 + 256PRO HG177609 4.971 8.878 18.184 0.7761 0.5322 -0.1766 + 256PRO HG277610 4.947 9.048 18.139 -1.9155 0.5071 0.7655 + 256PRO C77611 4.609 8.914 17.899 0.0379 -0.4884 -0.7542 + 256PRO O77612 4.583 8.969 17.795 -0.1673 0.1252 0.2700 + 257ALA N77613 4.555 8.795 17.932 -0.5689 0.3974 0.0035 + 257ALA HN77614 4.581 8.755 18.020 1.0455 0.5820 -0.3480 + 257ALA CA77615 4.463 8.725 17.846 0.4888 0.5645 0.3105 + 257ALA HA77616 4.511 8.693 17.755 1.3223 1.2456 0.5024 + 257ALA CB77617 4.440 8.589 17.914 0.2721 0.1215 0.6663 + 257ALA HB177618 4.396 8.607 18.014 -1.0783 0.5273 0.0248 + 257ALA HB277619 4.533 8.529 17.926 0.8547 0.3684 -1.8762 + 257ALA HB377620 4.363 8.529 17.861 -0.7818 0.3717 1.8993 + 257ALA C77621 4.335 8.796 17.811 -0.6382 -0.6136 0.4142 + 257ALA O77622 4.293 8.814 17.697 0.1690 0.5511 -0.6209 + 258ILE N77623 4.270 8.845 17.920 0.1694 0.4537 -0.2179 + 258ILE HN77624 4.307 8.833 18.012 -2.2030 -0.5315 0.6837 + 258ILE CA77625 4.153 8.931 17.907 0.1969 0.1065 -0.1053 + 258ILE HA77626 4.087 8.868 17.849 1.0131 0.0361 -0.9800 + 258ILE CB77627 4.109 8.969 18.045 -0.2299 0.1066 0.4327 + 258ILE HB77628 4.193 9.010 18.105 2.3076 -1.8036 -1.5819 + 258ILE CG277629 3.988 9.074 18.041 -1.1760 -0.1631 0.7755 + 258ILE HG2177630 4.002 9.173 17.992 -0.1027 -0.6009 0.1709 + 258ILE HG2277631 3.962 9.103 18.145 1.4023 2.2086 0.8566 + 258ILE HG2377632 3.893 9.035 17.996 -1.5738 -1.0465 2.3134 + 258ILE CG177633 4.066 8.847 18.134 0.6387 0.2361 -0.1950 + 258ILE HG1177634 4.131 8.757 18.120 -0.8787 -0.8237 -0.6570 + 258ILE HG1277635 3.966 8.813 18.100 0.3399 -1.3083 2.0109 + 258ILE CD77636 4.062 8.892 18.281 0.1516 0.9907 0.1014 + 258ILE HD177637 4.020 8.802 18.332 1.2883 1.0848 1.2520 + 258ILE HD277638 3.989 8.968 18.317 -1.3824 -0.2586 -0.2658 + 258ILE HD377639 4.164 8.906 18.323 0.4156 1.9745 -0.8467 + 258ILE C77640 4.174 9.052 17.817 0.4752 0.0569 -0.3722 + 258ILE O77641 4.090 9.088 17.735 -0.2776 -0.3416 0.0753 + 259ALA N77642 4.290 9.117 17.838 0.5755 -0.3119 -0.5778 + 259ALA HN77643 4.359 9.102 17.908 1.6772 1.3908 -1.2198 + 259ALA CA77644 4.333 9.218 17.745 -0.1277 -0.0569 0.2337 + 259ALA HA77645 4.261 9.299 17.749 -0.3659 -0.3186 2.5701 + 259ALA CB77646 4.464 9.279 17.806 -0.0531 -0.3255 0.0777 + 259ALA HB177647 4.444 9.321 17.906 2.6345 0.3518 0.4293 + 259ALA HB277648 4.493 9.364 17.740 -1.4867 0.5719 0.5778 + 259ALA HB377649 4.541 9.199 17.803 0.3877 0.1019 -2.5044 + 259ALA C77650 4.355 9.181 17.604 -0.3326 0.2695 -0.1608 + 259ALA O77651 4.310 9.241 17.506 -0.1945 -0.6781 -0.3149 + 260CYS N77652 4.423 9.066 17.589 0.1973 -0.1663 0.0276 + 260CYS HN77653 4.468 9.025 17.668 0.4814 0.2353 0.0810 + 260CYS CA77654 4.438 8.994 17.461 -0.4196 0.6129 0.4627 + 260CYS HA77655 4.485 9.060 17.390 -2.6814 -0.6792 -2.4639 + 260CYS CB77656 4.544 8.880 17.470 0.3051 -0.6385 -0.8432 + 260CYS HB177657 4.514 8.806 17.547 -3.3498 -0.3098 -1.7615 + 260CYS HB277658 4.636 8.934 17.500 0.3175 -0.5149 -1.1036 + 260CYS SG77659 4.572 8.802 17.308 -0.1695 0.1681 0.0324 + 260CYS HG177660 4.470 8.718 17.305 -0.0803 0.0649 -2.3269 + 260CYS C77661 4.313 8.959 17.384 -0.1512 0.0512 0.0694 + 260CYS O77662 4.310 8.982 17.260 0.1415 0.3811 -0.5333 + 261VAL N77663 4.208 8.910 17.454 0.2293 -0.5217 0.2886 + 261VAL HN77664 4.214 8.886 17.551 -0.7159 1.3627 0.8637 + 261VAL CA77665 4.068 8.902 17.400 -0.0157 -0.2945 -0.2917 + 261VAL HA77666 4.068 8.830 17.319 -1.7508 0.0169 -0.6105 + 261VAL CB77667 3.968 8.850 17.503 -0.1627 -0.9873 0.4261 + 261VAL HB77668 3.974 8.906 17.599 -0.3655 -0.1494 -0.0444 + 261VAL CG177669 3.821 8.851 17.445 -0.7566 -0.1914 -0.2964 + 261VAL HG1177670 3.826 8.820 17.338 -1.1322 -2.9300 0.4165 + 261VAL HG1277671 3.770 8.948 17.467 -1.6971 -0.2487 -1.9964 + 261VAL HG1377672 3.765 8.771 17.497 1.2391 -1.3456 0.1566 + 261VAL CG277673 4.014 8.704 17.539 -0.5234 -0.0522 0.5432 + 261VAL HG2177674 3.942 8.646 17.600 -3.9583 -0.0302 -3.0837 + 261VAL HG2277675 4.111 8.701 17.593 -1.2413 3.4229 2.2906 + 261VAL HG2377676 4.028 8.644 17.447 0.2023 0.6194 0.1974 + 261VAL C77677 4.023 9.033 17.342 0.1115 0.2537 -0.0254 + 261VAL O77678 3.995 9.043 17.227 -0.3874 0.2374 0.1679 + 262ALA N77679 4.026 9.146 17.420 -0.4796 0.6215 -0.3612 + 262ALA HN77680 4.056 9.140 17.515 -0.2951 -0.9634 -0.4881 + 262ALA CA77681 3.987 9.280 17.388 -0.1262 -0.5308 0.7269 + 262ALA HA77682 3.880 9.274 17.376 -0.3094 1.7583 0.9475 + 262ALA CB77683 4.001 9.361 17.519 -0.1093 -0.2146 -0.4238 + 262ALA HB177684 4.110 9.372 17.537 0.1611 -1.3336 -1.2536 + 262ALA HB277685 3.959 9.305 17.605 -0.1695 -2.3124 -1.7448 + 262ALA HB377686 3.936 9.451 17.508 -0.6655 -0.1832 2.4053 + 262ALA C77687 4.062 9.344 17.272 0.6642 0.0903 0.2854 + 262ALA O77688 3.995 9.390 17.179 -0.1321 0.1186 0.4440 + 263PHE N77689 4.197 9.325 17.273 0.0222 0.2813 -0.0847 + 263PHE HN77690 4.238 9.279 17.351 -0.8562 -1.5702 -0.6604 + 263PHE CA77691 4.281 9.352 17.153 0.6185 0.6091 -1.5811 + 263PHE HA77692 4.279 9.459 17.142 -0.6529 1.1776 2.4887 + 263PHE CB77693 4.421 9.299 17.192 0.6801 -0.2125 -0.5612 + 263PHE HB177694 4.408 9.189 17.187 -0.1953 -0.1259 -0.2395 + 263PHE HB277695 4.436 9.327 17.299 -0.5150 -0.7493 -0.2426 + 263PHE CG77696 4.527 9.332 17.093 0.7829 -0.8977 0.1837 + 263PHE CD177697 4.538 9.471 17.056 0.0350 0.3731 -0.2133 + 263PHE HD177698 4.480 9.547 17.105 -1.0473 0.4404 -1.5409 + 263PHE CE177699 4.641 9.501 16.959 0.0553 -0.8209 0.6472 + 263PHE HE177700 4.662 9.601 16.925 -0.1129 -0.4021 1.7290 + 263PHE CZ77701 4.724 9.403 16.906 -0.1146 0.3126 0.5052 + 263PHE HZ77702 4.798 9.425 16.830 -1.7486 1.0928 -0.9454 + 263PHE CD277703 4.600 9.231 17.035 0.0984 -0.5613 0.0767 + 263PHE HD277704 4.582 9.127 17.057 -0.3565 -0.5474 -0.2242 + 263PHE CE277705 4.698 9.270 16.942 -0.6500 0.1444 -0.3083 + 263PHE HE277706 4.738 9.189 16.882 0.3671 -0.6919 1.4352 + 263PHE C77707 4.226 9.278 17.024 -0.2095 -0.2242 0.6027 + 263PHE O77708 4.190 9.341 16.919 0.5129 -0.3871 0.2200 + 264ALA N77709 4.206 9.147 17.031 -0.3919 0.0175 0.5257 + 264ALA HN77710 4.234 9.100 17.114 -1.8677 2.1650 2.3588 + 264ALA CA77711 4.161 9.075 16.908 -0.2559 0.3219 -0.3701 + 264ALA HA77712 4.228 9.088 16.825 -0.7295 1.8570 -0.5322 + 264ALA CB77713 4.150 8.924 16.938 -0.0648 -1.1018 -0.3153 + 264ALA HB177714 4.246 8.880 16.974 -0.0389 -0.9592 -0.2127 + 264ALA HB277715 4.126 8.881 16.839 0.2506 -2.6204 0.2325 + 264ALA HB377716 4.072 8.893 17.011 0.7752 0.5365 1.3428 + 264ALA C77717 4.023 9.124 16.850 -0.0096 0.3437 0.3471 + 264ALA O77718 4.008 9.149 16.730 0.3185 -0.2031 0.2600 + 265VAL N77719 3.926 9.136 16.938 -0.2133 -0.1620 -0.3795 + 265VAL HN77720 3.936 9.096 17.029 -1.5983 -1.3942 -0.7265 + 265VAL CA77721 3.796 9.186 16.901 0.5327 -0.2161 -0.6140 + 265VAL HA77722 3.746 9.130 16.823 0.1752 -1.6618 0.6122 + 265VAL CB77723 3.701 9.162 17.019 -0.0603 0.5927 0.2007 + 265VAL HB77724 3.756 9.181 17.113 -1.2639 -0.5253 1.1717 + 265VAL CG177725 3.574 9.243 17.016 0.1979 0.0845 0.2561 + 265VAL HG1177726 3.496 9.203 17.084 -0.2121 -0.9371 -0.7739 + 265VAL HG1277727 3.520 9.249 16.919 1.1564 2.4745 -0.1968 + 265VAL HG1377728 3.591 9.346 17.052 -0.4108 0.7066 -1.1772 + 265VAL CG277729 3.656 9.009 17.016 -0.5119 -0.2137 -0.1000 + 265VAL HG2177730 3.734 8.944 17.061 -0.8523 0.6507 1.8214 + 265VAL HG2277731 3.630 8.976 16.913 3.3176 0.1234 -1.3158 + 265VAL HG2377732 3.566 8.998 17.080 -1.2311 -0.6821 -1.1592 + 265VAL C77733 3.796 9.332 16.851 0.7699 -0.9887 -0.1340 + 265VAL O77734 3.722 9.366 16.756 0.2771 0.4337 0.0307 + 266TYR N77735 3.874 9.422 16.916 0.2213 -0.4685 -0.2451 + 266TYR HN77736 3.916 9.399 17.003 1.4156 -0.7521 -0.8682 + 266TYR CA77737 3.895 9.565 16.878 -0.1337 -0.6448 0.2885 + 266TYR HA77738 3.794 9.601 16.870 1.0236 2.8440 -0.1315 + 266TYR CB77739 3.953 9.656 16.997 1.0163 0.0830 -0.4541 + 266TYR HB177740 4.044 9.608 17.039 -0.4100 -2.4209 -0.0018 + 266TYR HB277741 3.882 9.656 17.083 0.2187 -0.4843 -1.0945 + 266TYR CG77742 3.981 9.803 16.963 0.4035 0.7632 -0.2103 + 266TYR CD177743 3.908 9.904 17.028 0.5748 -0.3054 -0.6506 + 266TYR HD177744 3.829 9.876 17.096 -0.3876 -0.2970 -1.7338 + 266TYR CE177745 3.951 10.033 17.013 0.1841 -0.3369 0.4180 + 266TYR HE177746 3.893 10.117 17.048 0.7929 1.2370 -2.1044 + 266TYR CZ77747 4.048 10.073 16.921 0.9539 0.0593 -0.4388 + 266TYR OH77748 4.062 10.208 16.887 -0.2502 -0.4595 0.0528 + 266TYR HH77749 4.013 10.261 16.950 -1.4438 -1.3052 -0.1342 + 266TYR CD277750 4.083 9.839 16.870 0.2683 0.6179 0.1582 + 266TYR HD277751 4.138 9.761 16.819 -0.8814 0.0959 -0.3220 + 266TYR CE277752 4.101 9.974 16.837 -0.5947 -0.1085 -0.1353 + 266TYR HE277753 4.165 10.015 16.760 -1.1396 2.5141 0.6841 + 266TYR C77754 3.957 9.582 16.742 -0.4271 -0.7658 0.8393 + 266TYR O77755 3.911 9.660 16.663 0.1408 0.3756 0.5067 + 267THR N77756 4.057 9.503 16.707 0.1474 0.8938 0.0295 + 267THR HN77757 4.094 9.437 16.772 0.4252 0.2299 -0.7906 + 267THR CA77758 4.130 9.504 16.583 0.4648 -0.3379 -0.2991 + 267THR HA77759 4.124 9.606 16.547 -0.6300 -0.1048 0.4792 + 267THR CB77760 4.283 9.479 16.601 0.6876 0.8028 0.1338 + 267THR HB77761 4.333 9.486 16.502 -1.1395 2.2912 -0.7566 + 267THR OG177762 4.310 9.344 16.662 -0.0945 0.1125 0.4349 + 267THR HG177763 4.277 9.356 16.751 0.0398 -1.0903 0.6675 + 267THR CG277764 4.345 9.586 16.694 -0.4918 0.7351 -0.0267 + 267THR HG2177765 4.321 9.564 16.800 0.0437 1.3349 0.2222 + 267THR HG2277766 4.305 9.685 16.664 -2.9596 -1.0265 -3.2591 + 267THR HG2377767 4.454 9.584 16.671 -0.9496 -1.6951 -2.6063 + 267THR C77768 4.077 9.416 16.469 -0.2638 0.0572 0.4409 + 267THR O77769 4.116 9.408 16.353 0.1917 1.1875 -0.1234 + 268LYS N77770 3.958 9.357 16.493 0.0923 -0.2833 0.8293 + 268LYS HN77771 3.928 9.342 16.587 -0.7969 -1.2272 0.4061 + 268LYS CA77772 3.862 9.321 16.393 1.0519 0.1598 -0.3354 + 268LYS HA77773 3.902 9.328 16.293 3.7297 -1.2023 0.5183 + 268LYS CB77774 3.823 9.176 16.421 0.5956 0.6677 0.1519 + 268LYS HB177775 3.728 9.158 16.365 0.4106 0.1384 0.6338 + 268LYS HB277776 3.801 9.159 16.528 0.1170 -0.8528 -0.1714 + 268LYS CG77777 3.927 9.071 16.387 0.2287 -0.3007 -0.0513 + 268LYS HG177778 3.879 8.970 16.391 -0.8399 0.2261 0.8508 + 268LYS HG277779 4.012 9.084 16.456 0.3736 2.5111 -0.6587 + 268LYS CD77780 3.983 9.080 16.243 0.5633 -0.2530 -0.2518 + 268LYS HD177781 4.070 9.011 16.239 0.3037 -0.6158 0.1496 + 268LYS HD277782 4.027 9.181 16.242 2.6151 -1.1144 -0.7770 + 268LYS CE77783 3.894 9.043 16.125 -0.6288 0.8457 0.0851 + 268LYS HE177784 3.961 9.026 16.038 -1.3977 -2.7882 0.0559 + 268LYS HE277785 3.819 9.123 16.106 0.4864 1.7784 -0.4799 + 268LYS NZ77786 3.838 8.906 16.142 0.0682 -0.4032 -0.3009 + 268LYS HZ177787 3.903 8.850 16.201 0.7730 -0.5992 -1.2507 + 268LYS HZ277788 3.821 8.861 16.050 -2.1930 0.0765 -0.1729 + 268LYS HZ377789 3.751 8.917 16.198 -0.7983 -1.6318 -1.3612 + 268LYS C77790 3.732 9.415 16.383 -0.0115 0.2339 0.6691 + 268LYS O77791 3.703 9.453 16.267 -0.0410 0.3418 0.2039 + 269ILE N77792 3.662 9.449 16.494 -0.1538 0.1280 -0.0302 + 269ILE HN77793 3.679 9.400 16.579 -2.5280 0.9157 0.9827 + 269ILE CA77794 3.552 9.541 16.490 0.1943 0.2283 0.6909 + 269ILE HA77795 3.491 9.517 16.404 0.4991 1.1672 0.2063 + 269ILE CB77796 3.461 9.516 16.613 0.4419 0.2263 0.0464 + 269ILE HB77797 3.524 9.540 16.701 0.3982 1.5761 -0.2671 + 269ILE CG277798 3.351 9.618 16.619 0.1127 -0.3439 -0.1057 + 269ILE HG2177799 3.300 9.631 16.521 -0.3252 -0.5699 0.0926 + 269ILE HG2277800 3.400 9.717 16.633 -0.0747 -0.2152 -0.3511 + 269ILE HG2377801 3.286 9.607 16.708 1.8379 -0.7654 1.1539 + 269ILE CG177802 3.407 9.374 16.622 -0.6043 0.2466 0.0485 + 269ILE HG1177803 3.344 9.362 16.713 -0.1236 0.7550 0.4598 + 269ILE HG1277804 3.492 9.306 16.649 -1.7682 -0.8918 0.9715 + 269ILE CD77805 3.323 9.328 16.500 -0.6014 0.8255 -0.4356 + 269ILE HD177806 3.273 9.231 16.522 1.8705 -0.9361 -2.0949 + 269ILE HD277807 3.394 9.312 16.417 0.1380 -0.2168 0.3700 + 269ILE HD377808 3.254 9.414 16.488 0.1298 1.4207 -0.4367 + 269ILE C77809 3.578 9.688 16.461 0.5159 -0.4402 -0.2748 + 269ILE O77810 3.501 9.742 16.380 0.2568 0.4414 -0.3579 + 270ILE N77811 3.671 9.754 16.524 -0.2125 0.6538 -0.0502 + 270ILE HN77812 3.740 9.708 16.580 -1.6283 0.7341 1.8358 + 270ILE CA77813 3.693 9.895 16.501 0.8838 0.1043 0.2115 + 270ILE HA77814 3.599 9.947 16.514 1.0804 0.0094 2.3973 + 270ILE CB77815 3.771 9.954 16.616 -0.1438 -0.6398 -0.2862 + 270ILE HB77816 3.870 9.906 16.632 0.5664 0.6857 -0.5779 + 270ILE CG277817 3.823 10.092 16.581 -0.8130 -0.2226 -0.5935 + 270ILE HG2177818 3.881 10.121 16.672 -0.6672 -0.0386 -0.7438 + 270ILE HG2277819 3.748 10.172 16.564 -0.0627 0.1936 -2.1409 + 270ILE HG2377820 3.895 10.097 16.496 -1.4250 -0.6058 -1.1365 + 270ILE CG177821 3.689 9.952 16.747 0.1436 0.4176 -0.7198 + 270ILE HG1177822 3.753 9.998 16.825 -1.4126 0.9538 0.2795 + 270ILE HG1277823 3.678 9.847 16.781 0.8104 -0.7894 -3.8904 + 270ILE CD77824 3.550 10.025 16.745 -0.4955 -0.8172 0.4903 + 270ILE HD177825 3.583 10.124 16.706 0.7075 -1.2193 0.4800 + 270ILE HD277826 3.513 10.045 16.848 0.0739 -1.2388 0.7775 + 270ILE HD377827 3.463 9.984 16.689 -1.3896 0.7105 0.6871 + 270ILE C77828 3.737 9.940 16.360 -0.7084 -0.3649 0.3556 + 270ILE O77829 3.670 10.034 16.308 -0.5318 -0.4140 -0.4449 + 271PRO N77830 3.839 9.886 16.284 0.0563 -0.1880 -0.3091 + 271PRO CD77831 3.941 9.787 16.322 -0.3892 0.5188 -0.6134 + 271PRO HD177832 3.895 9.686 16.326 -2.1056 1.2221 -1.4333 + 271PRO HD277833 3.983 9.812 16.422 0.6084 -0.4064 -0.7866 + 271PRO CA77834 3.881 9.964 16.165 0.5333 0.5119 -0.5583 + 271PRO HA77835 3.885 10.070 16.184 -0.3315 0.3106 0.9436 + 271PRO CB77836 4.027 9.923 16.146 0.7173 0.6038 0.0599 + 271PRO HB177837 4.091 9.997 16.200 -1.4416 1.9152 0.9612 + 271PRO HB277838 4.050 9.919 16.037 -1.8037 -0.0427 -0.5151 + 271PRO CG77839 4.042 9.780 16.210 0.1008 -0.3431 0.8431 + 271PRO HG177840 4.016 9.706 16.133 1.5976 -0.0252 -0.0188 + 271PRO HG277841 4.147 9.756 16.238 0.1794 -0.8188 0.1440 + 271PRO C77842 3.785 9.918 16.052 -0.1062 0.5584 -0.2348 + 271PRO O77843 3.795 9.802 16.007 -0.6417 -0.2614 -0.3662 + 272ARG N77844 3.705 10.008 16.006 0.4531 0.4259 -0.4435 + 272ARG HN77845 3.688 10.095 16.053 -1.1889 -0.4869 0.7601 + 272ARG CA77846 3.609 9.977 15.897 -0.4094 -0.4335 -0.6030 + 272ARG HA77847 3.646 9.892 15.841 3.0518 0.4641 0.0560 + 272ARG CB77848 3.460 9.957 15.932 -0.0315 0.4793 0.1695 + 272ARG HB177849 3.406 9.926 15.840 1.5937 0.0760 -0.6780 + 272ARG HB277850 3.419 10.056 15.964 -2.1470 -0.5867 0.9867 + 272ARG CG77851 3.417 9.857 16.041 -0.1444 0.5139 -0.2442 + 272ARG HG177852 3.308 9.875 16.058 0.0455 0.8344 0.6964 + 272ARG HG277853 3.469 9.881 16.136 -0.7929 -0.9510 0.5236 + 272ARG CD77854 3.450 9.714 15.992 -0.5271 -0.3939 -0.2752 + 272ARG HD177855 3.560 9.718 16.005 -0.7711 -0.9208 2.4840 + 272ARG HD277856 3.414 9.691 15.890 -1.1686 1.0615 -0.3983 + 272ARG NE77857 3.390 9.632 16.101 0.0187 -0.1644 -0.3607 + 272ARG HE77858 3.323 9.659 16.169 0.8819 -0.8718 0.8109 + 272ARG CZ77859 3.408 9.497 16.098 0.2221 -0.0411 0.1722 + 272ARG NH177860 3.502 9.447 16.026 0.2098 0.1627 -0.1141 + 272ARG HH1177861 3.558 9.495 15.959 0.6965 1.8022 1.3890 + 272ARG HH1277862 3.521 9.350 16.038 -0.2589 -0.1473 -1.6139 + 272ARG NH277863 3.331 9.427 16.178 0.2246 -0.1353 -1.0082 + 272ARG HH2177864 3.278 9.483 16.243 1.8668 -0.6959 0.9304 + 272ARG HH2277865 3.349 9.330 16.193 -0.3475 -0.3538 -1.6511 + 272ARG C77866 3.625 10.099 15.809 0.0454 -0.4271 -1.3167 + 272ARG O77867 3.610 10.211 15.856 0.6540 -0.2544 0.4309 + 273GLN N77868 3.672 10.091 15.683 -0.0300 0.0319 -0.7628 + 273GLN HN77869 3.686 10.178 15.637 1.0621 0.9193 1.1334 + 273GLN CA77870 3.715 9.978 15.602 0.1449 -0.0993 0.0312 + 273GLN HA77871 3.732 10.024 15.505 0.6546 -0.7053 -0.1688 + 273GLN CB77872 3.851 9.914 15.644 0.5543 -0.5555 -0.1947 + 273GLN HB177873 3.894 9.852 15.562 -2.8824 0.0494 -2.6793 + 273GLN HB277874 3.835 9.851 15.734 0.3473 -1.9835 -1.1881 + 273GLN CG77875 3.959 10.020 15.687 -0.0909 0.2279 -0.6160 + 273GLN HG177876 4.004 9.981 15.781 -4.1457 -0.0801 1.3900 + 273GLN HG277877 3.918 10.120 15.713 0.1412 -0.0506 0.9549 + 273GLN CD77878 4.067 10.051 15.582 0.7283 0.0645 -0.3433 + 273GLN OE177879 4.167 9.981 15.570 -0.4405 -0.1526 0.4247 + 273GLN NE277880 4.042 10.145 15.492 0.1411 0.5939 0.1748 + 273GLN HE2177881 4.105 10.169 15.418 0.2209 -0.0854 0.0141 + 273GLN HE2277882 3.962 10.203 15.510 -0.4712 -0.2978 0.3982 + 273GLN C77883 3.612 9.876 15.565 0.2079 -0.5528 -0.2855 + 273GLN O77884 3.496 9.904 15.547 0.0717 -0.3281 0.1094 + 274LEU N77885 3.649 9.748 15.548 -0.1281 0.3440 -0.1366 + 274LEU HN77886 3.742 9.714 15.563 -0.0568 0.9051 0.7713 + 274LEU CA77887 3.561 9.635 15.547 -0.3284 -0.1088 0.7130 + 274LEU HA77888 3.459 9.666 15.564 -1.1337 -2.3119 0.2331 + 274LEU CB77889 3.538 9.571 15.409 0.9124 -0.6092 0.6573 + 274LEU HB177890 3.446 9.510 15.422 0.9813 -0.5462 1.4809 + 274LEU HB277891 3.623 9.512 15.370 -1.5989 -4.1727 0.0735 + 274LEU CG77892 3.505 9.671 15.296 0.4462 0.2817 0.5692 + 274LEU HG77893 3.458 9.765 15.333 0.5459 -0.5630 3.0239 + 274LEU CD177894 3.637 9.717 15.220 0.8199 -0.2045 0.0439 + 274LEU HD1177895 3.687 9.627 15.178 -0.4535 0.5251 -3.4051 + 274LEU HD1277896 3.715 9.758 15.287 1.2108 -0.3015 -0.3495 + 274LEU HD1377897 3.608 9.789 15.141 1.6565 0.8535 0.6798 + 274LEU CD277898 3.406 9.603 15.197 0.1479 0.4101 0.6374 + 274LEU HD2177899 3.315 9.572 15.252 1.2778 -0.2395 2.2244 + 274LEU HD2277900 3.455 9.523 15.137 -0.4919 0.2113 0.3665 + 274LEU HD2377901 3.365 9.681 15.130 0.4550 2.0954 2.3185 + 274LEU C77902 3.619 9.532 15.637 -0.2239 -0.0923 -0.9634 + 274LEU OT177903 3.546 9.493 15.733 0.5019 0.3649 -1.1470 + 274LEU OT277904 3.727 9.474 15.619 -0.3682 0.1817 0.8027 + 21LEU N77905 4.529 3.773 15.476 0.1652 0.4212 0.3871 + 21LEU HT177906 4.428 3.750 15.480 0.1877 0.4533 1.5647 + 21LEU HT277907 4.577 3.722 15.553 2.7997 -0.0929 -1.4490 + 21LEU HT377908 4.574 3.744 15.387 -2.7949 1.8017 -1.7035 + 21LEU CA77909 4.547 3.915 15.481 -0.8911 0.1655 1.0250 + 21LEU HA77910 4.512 3.951 15.386 -0.5937 0.3536 0.9854 + 21LEU CB77911 4.464 3.978 15.599 -0.4697 0.1294 0.0091 + 21LEU HB177912 4.356 3.965 15.575 -0.4487 -1.4588 0.6176 + 21LEU HB277913 4.491 4.084 15.579 3.2988 -1.0497 -2.0516 + 21LEU CG77914 4.499 3.957 15.747 -0.2959 -0.0219 -0.5081 + 21LEU HG77915 4.518 3.850 15.773 0.4552 0.1275 -0.4178 + 21LEU CD177916 4.630 4.031 15.798 0.0031 0.1807 -0.2969 + 21LEU HD1177917 4.623 4.142 15.800 -1.7115 0.0900 -0.1155 + 21LEU HD1277918 4.718 3.992 15.742 0.2115 -0.9524 0.7797 + 21LEU HD1377919 4.652 4.012 15.905 -1.1637 0.4380 -0.0003 + 21LEU CD277920 4.383 4.008 15.834 0.3007 0.2519 -0.1333 + 21LEU HD2177921 4.400 4.005 15.944 -1.1408 1.0506 0.1286 + 21LEU HD2277922 4.296 3.944 15.808 -1.2513 1.4082 1.9398 + 21LEU HD2377923 4.344 4.111 15.819 -2.4533 -0.4542 1.5864 + 21LEU C77924 4.695 3.945 15.489 0.0045 0.5790 -0.3011 + 21LEU O77925 4.775 3.867 15.543 -0.2428 -0.3804 -0.3012 + 22GLY N77926 4.735 4.070 15.458 -0.1662 0.1610 -0.0428 + 22GLY HN77927 4.678 4.142 15.420 -1.0877 0.8709 2.4876 + 22GLY CA77928 4.878 4.109 15.455 0.4035 -0.1764 -0.3418 + 22GLY HA177929 4.912 4.105 15.558 -1.8913 -0.0622 0.4923 + 22GLY HA277930 4.877 4.207 15.409 -3.1121 0.5900 1.0538 + 22GLY C77931 4.980 4.016 15.381 0.1500 -0.1663 0.4390 + 22GLY O77932 4.952 3.948 15.279 1.0742 -0.6920 -0.1398 + 23LEU N77933 5.106 4.012 15.421 0.2657 0.2631 -0.7546 + 23LEU HN77934 5.126 4.068 15.501 -0.6448 0.5372 -0.7046 + 23LEU CA77935 5.221 3.941 15.361 -0.9971 -0.3190 0.5521 + 23LEU HA77936 5.230 3.997 15.269 0.5819 0.3697 1.0906 + 23LEU CB77937 5.349 3.979 15.431 -0.2618 0.2152 -0.0021 + 23LEU HB177938 5.346 3.947 15.537 1.0175 -0.1926 -0.0732 + 23LEU HB277939 5.354 4.089 15.445 1.3044 -0.1115 2.5728 + 23LEU CG77940 5.476 3.942 15.361 0.8693 0.7067 -0.6047 + 23LEU HG77941 5.450 3.924 15.254 -0.7905 -0.6422 -0.0228 + 23LEU CD177942 5.588 4.045 15.371 -0.3246 0.3287 -0.3042 + 23LEU HD1177943 5.565 4.133 15.308 0.1994 -1.0742 -2.5868 + 23LEU HD1277944 5.686 4.008 15.332 0.2740 1.2065 0.3273 + 23LEU HD1377945 5.610 4.074 15.476 -1.6300 2.2107 -0.5034 + 23LEU CD277946 5.522 3.816 15.423 -0.1754 0.2087 -0.6782 + 23LEU HD2177947 5.532 3.827 15.534 0.3423 2.0248 -0.8785 + 23LEU HD2277948 5.619 3.798 15.373 -0.4146 1.2262 -1.5339 + 23LEU HD2377949 5.461 3.727 15.396 0.8616 -0.8099 0.2066 + 23LEU C77950 5.223 3.791 15.328 -0.2315 -0.0235 -0.5882 + 23LEU O77951 5.270 3.748 15.222 0.3097 -0.7736 0.0730 + 24GLU N77952 5.167 3.717 15.425 -0.3041 0.8184 -0.3252 + 24GLU HN77953 5.110 3.760 15.494 -0.7146 -1.1458 0.6381 + 24GLU CA77954 5.149 3.569 15.432 0.6321 0.2428 0.2621 + 24GLU HA77955 5.116 3.554 15.534 1.5033 -0.1834 0.4922 + 24GLU CB77956 5.033 3.500 15.342 -0.0459 -0.0153 0.0327 + 24GLU HB177957 5.026 3.391 15.362 -1.9969 0.0415 -0.0791 + 24GLU HB277958 5.055 3.502 15.233 0.6565 -0.8943 0.1515 + 24GLU CG77959 4.886 3.549 15.375 -0.3982 -0.0317 0.4875 + 24GLU HG177960 4.869 3.658 15.370 0.5115 0.2340 2.3991 + 24GLU HG277961 4.870 3.505 15.476 0.9988 -1.5466 0.1093 + 24GLU CD77962 4.790 3.476 15.295 -0.0592 0.3103 0.1809 + 24GLU OE177963 4.801 3.486 15.168 -0.2115 -0.2268 0.0308 + 24GLU OE277964 4.713 3.397 15.346 0.5502 -0.0689 -0.3408 + 24GLU C77965 5.277 3.485 15.420 -0.5009 -0.0864 0.7710 + 24GLU O77966 5.281 3.401 15.323 -0.4386 0.4438 0.1000 + 25ASP N77967 5.381 3.492 15.508 -0.0079 0.2249 -0.3847 + 25ASP HN77968 5.380 3.555 15.586 -0.1573 1.2786 -1.2122 + 25ASP CA77969 5.501 3.410 15.511 0.1775 -0.1362 0.0360 + 25ASP HA77970 5.531 3.413 15.407 -0.8817 -1.2812 -0.3260 + 25ASP CB77971 5.612 3.481 15.591 -0.0492 0.3803 -0.4697 + 25ASP HB177972 5.574 3.520 15.688 -0.9981 0.5360 -0.8998 + 25ASP HB277973 5.639 3.575 15.539 1.5928 0.2457 0.0828 + 25ASP CG77974 5.739 3.397 15.618 0.2318 0.1117 -0.9670 + 25ASP OD177975 5.784 3.317 15.533 -0.1832 -0.1157 -0.8666 + 25ASP OD277976 5.796 3.410 15.730 -0.1184 0.7525 0.1267 + 25ASP C77977 5.470 3.264 15.551 -0.1000 -0.0918 -0.5437 + 25ASP O77978 5.428 3.235 15.664 -0.6729 -0.3821 -0.2520 + 26LEU N77979 5.496 3.169 15.461 -0.3978 0.1738 0.0117 + 26LEU HN77980 5.510 3.194 15.365 1.2028 0.4969 0.3063 + 26LEU CA77981 5.491 3.023 15.486 -0.3314 -0.2011 0.4904 + 26LEU HA77982 5.388 2.995 15.500 -0.6228 -0.7707 -2.2219 + 26LEU CB77983 5.526 2.945 15.356 0.0849 0.1348 0.0351 + 26LEU HB177984 5.635 2.961 15.343 -0.1847 0.0555 -3.0862 + 26LEU HB277985 5.480 2.983 15.263 -2.5986 0.1532 1.2738 + 26LEU CG77986 5.514 2.793 15.373 -0.1472 0.6670 -0.5780 + 26LEU HG77987 5.596 2.767 15.444 -0.7460 0.4318 0.0382 + 26LEU CD177988 5.380 2.731 15.426 -0.0098 0.5515 0.3659 + 26LEU HD1177989 5.391 2.621 15.431 2.1286 0.6649 -0.7291 + 26LEU HD1277990 5.291 2.748 15.361 -0.3507 -0.6031 0.5097 + 26LEU HD1377991 5.351 2.769 15.526 0.9436 0.7834 0.5653 + 26LEU CD277992 5.549 2.718 15.246 0.1504 0.1872 -0.4546 + 26LEU HD2177993 5.552 2.608 15.258 -2.1693 0.1418 0.2988 + 26LEU HD2277994 5.654 2.738 15.216 1.0977 -2.9992 0.4298 + 26LEU HD2377995 5.484 2.743 15.160 0.8097 0.2686 -0.9316 + 26LEU C77996 5.581 2.975 15.604 -0.3974 0.2657 -0.3424 + 26LEU O77997 5.531 2.898 15.688 0.1788 -0.1910 -0.3279 + 27LEU N77998 5.708 3.031 15.622 0.2304 -0.4769 -0.2850 + 27LEU HN77999 5.737 3.111 15.570 -2.0652 -0.1474 -1.1920 + 27LEU CA78000 5.794 3.005 15.742 -0.2317 -0.2215 0.0798 + 27LEU HA78001 5.810 2.898 15.743 -0.6438 -0.2795 0.5476 + 27LEU CB78002 5.933 3.078 15.726 0.0969 0.3519 0.1485 + 27LEU HB178003 5.908 3.185 15.715 -3.0676 -0.3575 -0.2904 + 27LEU HB278004 5.980 3.046 15.630 2.7625 -1.4618 1.8830 + 27LEU CG78005 6.037 3.047 15.836 -0.7283 0.7398 0.0749 + 27LEU HG78006 6.010 3.081 15.938 0.5346 -0.0966 0.7092 + 27LEU CD178007 6.049 2.889 15.853 -0.1851 0.2537 0.0620 + 27LEU HD1178008 6.123 2.875 15.934 -0.0464 -2.2748 -0.4140 + 27LEU HD1278009 6.091 2.839 15.764 -0.2558 -0.7777 0.5873 + 27LEU HD1378010 5.955 2.839 15.887 0.3077 -0.3460 0.5894 + 27LEU CD278011 6.181 3.090 15.790 0.0608 0.4806 -0.1067 + 27LEU HD2178012 6.195 3.086 15.680 1.5820 -0.5742 0.1045 + 27LEU HD2278013 6.250 3.023 15.845 2.3243 0.2813 -2.9196 + 27LEU HD2378014 6.187 3.194 15.828 -0.9444 0.7661 -0.6715 + 27LEU C78015 5.725 3.040 15.872 0.4556 -0.4868 -1.1754 + 27LEU O78016 5.708 2.956 15.959 0.2661 -0.3099 -0.4351 + 28SER N78017 5.687 3.172 15.886 0.0665 -0.3242 0.1192 + 28SER HN78018 5.699 3.242 15.816 -0.7314 0.7548 1.0247 + 28SER CA78019 5.627 3.226 16.010 -0.1045 0.2519 -0.2683 + 28SER HA78020 5.696 3.213 16.093 -3.9137 -1.1871 3.0120 + 28SER CB78021 5.588 3.379 16.002 0.2860 -0.5339 0.1448 + 28SER HB178022 5.513 3.397 15.922 0.0815 0.0655 0.4680 + 28SER HB278023 5.678 3.436 15.972 1.0808 -1.9208 -0.2138 + 28SER OG78024 5.540 3.427 16.128 -0.1867 0.4297 0.1677 + 28SER HG178025 5.445 3.437 16.114 -0.1548 -0.2973 -0.7110 + 28SER C78026 5.503 3.145 16.052 0.3624 -0.0593 -0.3280 + 28SER O78027 5.477 3.100 16.166 -0.6200 -0.3136 0.2477 + 29LEU N78028 5.419 3.112 15.950 -0.0999 -0.8143 0.0528 + 29LEU HN78029 5.441 3.138 15.856 2.0313 -1.2793 0.3752 + 29LEU CA78030 5.302 3.027 15.973 -0.1219 0.6885 0.1070 + 29LEU HA78031 5.242 3.084 16.042 -0.0219 0.7976 0.1035 + 29LEU CB78032 5.216 3.023 15.838 -0.9204 -0.0260 -0.0711 + 29LEU HB178033 5.285 3.006 15.753 0.3524 0.7677 0.7672 + 29LEU HB278034 5.165 3.122 15.828 0.6131 1.1027 2.4299 + 29LEU CG78035 5.092 2.933 15.836 1.4200 -0.2520 0.0053 + 29LEU HG78036 5.133 2.830 15.846 -1.7244 -1.6104 0.4004 + 29LEU CD178037 4.989 2.969 15.943 0.0093 0.0159 -0.2671 + 29LEU HD1178038 4.905 2.897 15.940 1.5463 -1.9244 0.7044 + 29LEU HD1278039 4.951 3.073 15.934 -2.8368 -1.0780 -2.2258 + 29LEU HD1378040 5.030 2.950 16.044 -1.2187 -1.2689 0.0243 + 29LEU CD278041 5.039 2.942 15.694 0.0620 -0.7104 -0.1188 + 29LEU HD2178042 5.027 3.047 15.658 -0.3271 -0.1190 1.6128 + 29LEU HD2278043 4.936 2.903 15.682 -0.1695 -0.0609 -0.2986 + 29LEU HD2378044 5.103 2.889 15.620 2.7410 0.6657 1.0768 + 29LEU C78045 5.332 2.891 16.029 0.2342 -0.1751 0.3377 + 29LEU O78046 5.280 2.846 16.131 0.2765 0.0771 -0.6163 + 30THR N78047 5.429 2.815 15.968 -0.6223 -0.3541 0.2650 + 30THR HN78048 5.471 2.841 15.881 1.6719 -0.4194 1.2539 + 30THR CA78049 5.493 2.688 16.010 0.3688 -0.3962 -1.0345 + 30THR HA78050 5.418 2.610 16.015 -0.0498 0.0727 1.2546 + 30THR CB78051 5.596 2.638 15.906 -0.3451 0.0344 0.6585 + 30THR HB78052 5.672 2.717 15.888 0.9376 -1.4713 -0.9182 + 30THR OG178053 5.535 2.613 15.777 -0.1137 -0.0483 -0.2886 + 30THR HG178054 5.536 2.695 15.727 -1.7525 -0.4791 -1.0860 + 30THR CG278055 5.671 2.508 15.942 0.0430 -0.8456 -0.1634 + 30THR HG2178056 5.611 2.415 15.955 1.9998 -2.4141 -1.6828 + 30THR HG2278057 5.729 2.535 16.033 -0.5807 -0.8543 0.2427 + 30THR HG2378058 5.745 2.478 15.865 1.1197 0.6240 0.2624 + 30THR C78059 5.559 2.701 16.150 -0.1678 -0.1119 -0.8799 + 30THR O78060 5.538 2.618 16.239 0.2531 -0.1123 0.1074 + 31VAL N78061 5.630 2.811 16.183 0.1576 -0.6720 0.4760 + 31VAL HN78062 5.652 2.881 16.115 1.0299 -0.7789 0.6341 + 31VAL CA78063 5.675 2.839 16.322 -0.9938 -0.6459 0.4235 + 31VAL HA78064 5.740 2.761 16.357 0.8843 0.3261 -0.7082 + 31VAL CB78065 5.762 2.959 16.316 -0.3017 -0.3932 0.5722 + 31VAL HB78066 5.702 3.039 16.268 0.7912 0.8946 1.2859 + 31VAL CG178067 5.811 3.016 16.452 -0.1707 0.4048 -0.1744 + 31VAL HG1178068 5.747 3.033 16.541 0.4295 0.0975 0.3305 + 31VAL HG1278069 5.860 3.110 16.419 0.3894 0.5407 0.9798 + 31VAL HG1378070 5.903 2.960 16.480 1.2328 2.1471 -1.1088 + 31VAL CG278071 5.892 2.927 16.231 -0.1640 -0.0788 -0.5427 + 31VAL HG2178072 5.856 2.881 16.136 -0.4143 -0.8840 -0.0669 + 31VAL HG2278073 5.953 2.859 16.294 1.5421 0.9474 -1.0064 + 31VAL HG2378074 5.961 3.012 16.212 -0.0984 0.3386 1.3767 + 31VAL C78075 5.567 2.845 16.425 0.6008 -0.8899 -0.4506 + 31VAL O78076 5.577 2.790 16.531 -0.2885 0.2254 0.0291 + 32TRP N78077 5.455 2.916 16.387 0.2908 0.7680 -0.5784 + 32TRP HN78078 5.467 2.977 16.309 0.5627 1.9483 0.3563 + 32TRP CA78079 5.343 2.930 16.473 -0.0482 -0.2929 0.8531 + 32TRP HA78080 5.369 2.969 16.570 -3.1996 1.7390 0.9966 + 32TRP CB78081 5.240 3.026 16.412 -0.5640 -0.0393 0.6563 + 32TRP HB178082 5.157 3.014 16.486 -1.4609 1.3748 -0.0848 + 32TRP HB278083 5.188 2.992 16.320 1.7382 -0.5714 -0.5062 + 32TRP CG78084 5.262 3.176 16.390 0.0106 -0.0737 0.0465 + 32TRP CD178085 5.190 3.252 16.305 0.4564 -0.2458 -0.2762 + 32TRP HD178086 5.125 3.216 16.227 0.8175 0.4167 -0.8894 + 32TRP NE178087 5.238 3.384 16.310 0.1325 0.4805 0.2234 + 32TRP HE178088 5.233 3.450 16.239 -0.5030 0.8373 0.5853 + 32TRP CE278089 5.331 3.399 16.406 0.2059 0.7238 0.2194 + 32TRP CD278090 5.345 3.272 16.463 -0.8999 0.6998 0.3216 + 32TRP CE378091 5.445 3.257 16.563 0.0728 -0.2691 -0.1854 + 32TRP HE378092 5.467 3.160 16.604 -0.4777 0.3556 1.7165 + 32TRP CZ378093 5.502 3.374 16.621 0.0803 0.1248 -0.2873 + 32TRP HZ378094 5.561 3.361 16.710 -1.1568 0.0520 0.5416 + 32TRP CZ278095 5.399 3.505 16.455 -0.2915 -0.6049 0.1198 + 32TRP HZ278096 5.374 3.603 16.417 -0.3146 -0.6441 0.0353 + 32TRP CH278097 5.476 3.503 16.567 -0.7300 -0.0302 0.4862 + 32TRP HH278098 5.532 3.588 16.604 1.4516 -0.1152 -2.2403 + 32TRP C78099 5.284 2.793 16.505 0.5205 0.4861 0.0988 + 32TRP O78100 5.262 2.752 16.618 -0.0109 -0.3928 -0.2141 + 33ARG N78101 5.263 2.715 16.403 0.5557 1.1534 -0.2962 + 33ARG HN78102 5.290 2.746 16.312 3.9788 0.0548 0.1924 + 33ARG CA78103 5.217 2.577 16.421 0.0746 -0.3199 -0.1683 + 33ARG HA78104 5.113 2.568 16.450 -0.0204 -2.9228 -1.0774 + 33ARG CB78105 5.191 2.501 16.279 -0.6621 -0.1764 0.0895 + 33ARG HB178106 5.154 2.397 16.287 1.7838 -1.3600 -2.4566 + 33ARG HB278107 5.288 2.494 16.225 -1.6651 -2.0951 -1.6070 + 33ARG CG78108 5.086 2.571 16.186 0.4186 0.4628 -0.1251 + 33ARG HG178109 5.108 2.678 16.164 -0.0547 0.6294 0.1827 + 33ARG HG278110 4.989 2.558 16.238 0.6968 0.7448 0.4765 + 33ARG CD78111 5.066 2.495 16.055 0.0559 0.0563 -0.3320 + 33ARG HD178112 5.043 2.387 16.069 1.1112 0.0923 2.0636 + 33ARG HD278113 5.155 2.510 15.990 -0.9774 -0.5528 -1.9629 + 33ARG NE78114 4.952 2.555 15.981 0.5851 0.3049 0.0731 + 33ARG HE78115 4.863 2.567 16.026 0.3903 0.2809 -0.3031 + 33ARG CZ78116 4.944 2.590 15.854 -0.8004 -0.7092 -0.2977 + 33ARG NH178117 4.835 2.636 15.802 0.1380 -0.3010 -0.3879 + 33ARG HH1178118 4.754 2.646 15.859 0.2071 0.5206 -0.4267 + 33ARG HH1278119 4.827 2.676 15.711 -3.5366 1.2669 0.4584 + 33ARG NH278120 5.039 2.566 15.759 -0.2278 0.6816 -0.7303 + 33ARG HH2178121 5.133 2.542 15.783 -1.0503 -0.6295 1.4046 + 33ARG HH2278122 5.017 2.573 15.661 -0.5925 -2.1352 -0.9522 + 33ARG C78123 5.293 2.492 16.519 0.6267 -0.0181 -0.0318 + 33ARG O78124 5.240 2.421 16.603 0.3375 -0.4745 -0.1508 + 34ALA N78125 5.424 2.492 16.502 -0.1524 -0.0475 -0.0315 + 34ALA HN78126 5.460 2.532 16.418 -1.1795 -1.1372 -1.0322 + 34ALA CA78127 5.518 2.432 16.588 0.0918 -0.2813 0.0249 + 34ALA HA78128 5.499 2.326 16.585 -0.9180 -0.0864 -0.7684 + 34ALA CB78129 5.661 2.451 16.531 0.0202 0.1971 -0.1246 + 34ALA HB178130 5.663 2.401 16.432 -1.3782 -0.9187 0.3845 + 34ALA HB278131 5.735 2.406 16.601 0.5933 1.9959 0.4751 + 34ALA HB378132 5.697 2.555 16.516 2.1499 -0.3433 0.8172 + 34ALA C78133 5.514 2.493 16.731 0.5113 0.2268 -0.1225 + 34ALA O78134 5.529 2.423 16.832 0.0470 -0.1619 -0.0861 + 35SER N78135 5.497 2.628 16.735 -0.2845 0.0344 0.1369 + 35SER HN78136 5.497 2.682 16.651 2.3528 0.1827 0.1568 + 35SER CA78137 5.495 2.696 16.867 -0.2806 -0.0952 0.1557 + 35SER HA78138 5.585 2.668 16.920 0.5595 0.4652 -0.9375 + 35SER CB78139 5.503 2.852 16.868 -0.0785 -0.2426 -0.6800 + 35SER HB178140 5.541 2.885 16.967 1.4522 -2.8212 -0.3206 + 35SER HB278141 5.402 2.892 16.844 -0.0068 -1.1573 -2.6888 + 35SER OG78142 5.588 2.908 16.776 -0.1124 0.7694 1.1617 + 35SER HG178143 5.565 2.876 16.688 -1.0259 1.9308 0.9685 + 35SER C78144 5.375 2.660 16.948 0.9705 -0.4490 -0.2905 + 35SER O78145 5.386 2.661 17.072 0.5133 0.3216 0.5943 + 36VAL N78146 5.249 2.644 16.891 0.1677 0.1290 0.3819 + 36VAL HN78147 5.236 2.646 16.792 -3.8685 0.4951 0.7671 + 36VAL CA78148 5.131 2.605 16.967 0.9136 -0.9146 0.4046 + 36VAL HA78149 5.111 2.672 17.050 2.2901 -0.3321 0.3020 + 36VAL CB78150 4.998 2.616 16.893 0.2522 0.8661 0.0196 + 36VAL HB78151 5.006 2.573 16.791 0.8802 -0.9578 0.7888 + 36VAL CG178152 4.882 2.542 16.971 -0.7071 0.6566 0.6046 + 36VAL HG1178153 4.882 2.435 16.940 -0.6001 0.9412 -0.4122 + 36VAL HG1278154 4.785 2.593 16.950 -0.2034 1.5164 0.3237 + 36VAL HG1378155 4.902 2.546 17.080 3.0199 2.0834 0.0137 + 36VAL CG278156 4.960 2.763 16.870 -0.5966 0.0831 0.4588 + 36VAL HG2178157 4.880 2.771 16.794 0.2707 0.3395 -0.4427 + 36VAL HG2278158 5.051 2.807 16.824 -0.0202 -2.4856 -1.0390 + 36VAL HG2378159 4.939 2.811 16.968 0.8101 -1.8907 1.8084 + 36VAL C78160 5.153 2.463 17.023 0.6449 0.4764 -0.2643 + 36VAL O78161 5.122 2.438 17.143 0.3431 0.5229 0.4324 + 37ALA N78162 5.219 2.378 16.940 0.0114 0.1521 -0.3553 + 37ALA HN78163 5.243 2.406 16.848 -0.4757 2.7585 0.2293 + 37ALA CA78164 5.268 2.251 16.986 -0.8306 -0.3811 0.7349 + 37ALA HA78165 5.187 2.191 17.027 -0.3070 -0.3911 1.8031 + 37ALA CB78166 5.326 2.167 16.869 0.1443 -0.3621 0.2305 + 37ALA HB178167 5.248 2.150 16.792 0.6134 -0.4746 -0.2171 + 37ALA HB278168 5.358 2.070 16.913 -0.9428 -0.4246 0.9208 + 37ALA HB378169 5.416 2.211 16.822 1.2209 -1.7467 0.9271 + 37ALA C78170 5.368 2.263 17.098 -0.4946 -0.4351 0.0211 + 37ALA O78171 5.364 2.188 17.198 0.4740 0.5271 0.0298 + 38GLU N78172 5.467 2.357 17.090 -0.0748 -0.1005 -0.1510 + 38GLU HN78173 5.472 2.403 17.002 -1.4286 -0.6342 -0.5297 + 38GLU CA78174 5.562 2.377 17.188 0.4980 -0.2147 -0.9748 + 38GLU HA78175 5.614 2.285 17.207 -1.1015 -0.9234 0.2254 + 38GLU CB78176 5.666 2.482 17.143 -0.0003 -0.2352 0.5584 + 38GLU HB178177 5.713 2.526 17.234 -0.7445 1.5977 0.1035 + 38GLU HB278178 5.609 2.562 17.091 -1.3679 -0.5320 1.5175 + 38GLU CG78179 5.784 2.428 17.057 1.0874 -0.0461 -0.2358 + 38GLU HG178180 5.860 2.508 17.054 1.4052 -0.2911 0.8140 + 38GLU HG278181 5.743 2.428 16.954 -1.3488 1.1386 0.6659 + 38GLU CD78182 5.850 2.297 17.092 0.7963 0.0531 -0.0209 + 38GLU OE178183 5.886 2.222 16.993 -0.1941 0.3466 0.8242 + 38GLU OE278184 5.857 2.266 17.213 0.7565 0.1015 0.5290 + 38GLU C78185 5.502 2.417 17.325 0.0374 0.1415 -0.2510 + 38GLU O78186 5.537 2.368 17.433 0.3811 0.0027 0.1784 + 39LEU N78187 5.403 2.507 17.317 0.2651 0.3479 -0.5661 + 39LEU HN78188 5.375 2.548 17.231 1.6052 2.6719 0.0111 + 39LEU CA78189 5.312 2.532 17.429 -0.0325 -0.2430 -0.0498 + 39LEU HA78190 5.373 2.573 17.508 0.5532 2.2425 -1.6676 + 39LEU CB78191 5.208 2.638 17.379 -0.1385 0.1506 -0.7845 + 39LEU HB178192 5.146 2.612 17.291 1.8155 -3.1760 -1.3471 + 39LEU HB278193 5.264 2.731 17.354 -3.6608 2.6399 -0.2236 + 39LEU CG78194 5.125 2.690 17.491 0.4757 0.3807 0.6597 + 39LEU HG78195 5.178 2.675 17.588 0.9417 -2.8843 0.0001 + 39LEU CD178196 5.092 2.843 17.468 -0.1725 0.2234 -0.0980 + 39LEU HD1178197 5.047 2.888 17.559 -0.8931 0.7580 -0.7054 + 39LEU HD1278198 5.037 2.882 17.380 -0.3675 -0.0461 -0.0957 + 39LEU HD1378199 5.194 2.888 17.470 0.2563 -0.7040 2.3837 + 39LEU CD278200 4.994 2.620 17.510 0.0087 0.0330 0.0979 + 39LEU HD2178201 5.005 2.512 17.532 -1.8613 -0.1046 0.5339 + 39LEU HD2278202 4.935 2.625 17.417 1.3237 -2.5802 -0.9734 + 39LEU HD2378203 4.942 2.679 17.588 -0.9612 0.6223 -0.9605 + 39LEU C78204 5.244 2.415 17.486 0.4873 -0.2067 0.2634 + 39LEU O78205 5.247 2.398 17.606 -0.0289 0.2178 -0.6298 + 40LEU N78206 5.170 2.336 17.404 0.8930 -0.1795 0.5190 + 40LEU HN78207 5.164 2.367 17.309 -0.5983 0.8115 0.9034 + 40LEU CA78208 5.095 2.217 17.436 0.1985 0.4492 -0.0612 + 40LEU HA78209 5.012 2.247 17.498 -0.6401 2.1601 -1.9118 + 40LEU CB78210 5.023 2.170 17.307 0.5909 -0.2836 -0.3935 + 40LEU HB178211 5.101 2.138 17.234 0.8418 1.5427 -0.9824 + 40LEU HB278212 4.966 2.258 17.270 -0.6780 -0.7942 0.3189 + 40LEU CG78213 4.913 2.059 17.317 -0.0973 0.4306 0.6148 + 40LEU HG78214 4.837 2.082 17.240 -1.2672 0.8162 1.8559 + 40LEU CD178215 4.980 1.924 17.282 -0.3235 -0.1726 -0.5638 + 40LEU HD1178216 4.910 1.841 17.307 0.3466 0.1506 2.9486 + 40LEU HD1278217 5.057 1.906 17.360 0.7503 -0.5480 -1.6965 + 40LEU HD1378218 5.020 1.919 17.179 0.5265 0.2466 -0.2605 + 40LEU CD278219 4.843 2.047 17.457 0.3170 -0.0582 -0.4758 + 40LEU HD2178220 4.905 1.993 17.532 0.0904 1.8475 1.1398 + 40LEU HD2278221 4.748 1.995 17.435 0.0751 0.4785 -0.7128 + 40LEU HD2378222 4.808 2.142 17.501 -0.4200 -0.9936 1.0345 + 40LEU C78223 5.178 2.101 17.493 0.2029 -0.3798 -0.1148 + 40LEU O78224 5.144 2.046 17.595 0.2827 0.6239 0.0242 + 41GLY N78225 5.293 2.076 17.434 0.1307 0.5684 -0.2294 + 41GLY HN78226 5.320 2.124 17.350 0.0076 -1.8127 -1.7249 + 41GLY CA78227 5.389 1.979 17.483 -0.3341 -0.0679 0.1597 + 41GLY HA178228 5.468 1.979 17.408 -0.1269 0.4936 0.3735 + 41GLY HA278229 5.335 1.887 17.500 -1.6707 0.4089 -1.2680 + 41GLY C78230 5.445 2.021 17.607 -0.2508 -1.1508 -0.0908 + 41GLY O78231 5.463 1.940 17.694 -0.4009 -0.3487 0.4876 + 42THR N78232 5.474 2.158 17.628 0.2501 0.4293 0.8491 + 42THR HN78233 5.452 2.226 17.558 1.4130 -1.2884 -1.3266 + 42THR CA78234 5.514 2.207 17.760 -0.0363 0.1097 -0.4678 + 42THR HA78235 5.591 2.137 17.789 0.8082 1.2095 0.0348 + 42THR CB78236 5.593 2.335 17.745 0.0354 -0.3951 -0.5911 + 42THR HB78237 5.528 2.422 17.724 1.5925 0.7057 -1.1104 + 42THR OG178238 5.696 2.328 17.638 -0.5465 -0.4384 -0.1023 + 42THR HG178239 5.656 2.327 17.550 2.1257 0.6570 -1.4517 + 42THR CG278240 5.673 2.347 17.866 -0.1274 0.2798 -1.3459 + 42THR HG2178241 5.736 2.258 17.888 -1.5719 -0.4683 -0.0571 + 42THR HG2278242 5.614 2.359 17.959 1.5712 -1.9759 0.1469 + 42THR HG2378243 5.748 2.428 17.853 -0.0687 0.4137 -0.2693 + 42THR C78244 5.414 2.200 17.870 0.1616 0.2342 0.2805 + 42THR O78245 5.445 2.151 17.978 -0.7093 0.7881 -0.4381 + 43ALA N78246 5.289 2.238 17.838 -0.5234 0.4824 0.0661 + 43ALA HN78247 5.275 2.293 17.756 0.4012 0.6147 -0.0145 + 43ALA CA78248 5.181 2.216 17.928 -0.1339 0.0521 -0.2608 + 43ALA HA78249 5.206 2.269 18.018 -3.6151 0.6631 0.5057 + 43ALA CB78250 5.056 2.266 17.858 -0.3214 -0.0039 0.4308 + 43ALA HB178251 5.077 2.373 17.838 -1.6141 0.3313 0.7253 + 43ALA HB278252 4.967 2.248 17.922 0.2349 0.5699 1.3783 + 43ALA HB378253 5.043 2.221 17.757 2.1859 1.0128 -0.4152 + 43ALA C78254 5.158 2.072 17.972 0.1267 0.2248 0.2892 + 43ALA O78255 5.160 2.049 18.094 -0.3770 -0.2072 -0.5122 + 44VAL N78256 5.154 1.973 17.879 -0.6275 0.0750 0.4788 + 44VAL HN78257 5.142 1.986 17.781 0.2132 3.7930 0.7450 + 44VAL CA78258 5.141 1.833 17.923 -0.2162 -0.4761 0.4483 + 44VAL HA78259 5.051 1.836 17.982 0.9976 1.2790 2.3724 + 44VAL CB78260 5.108 1.749 17.802 0.2428 0.2738 0.3442 + 44VAL HB78261 5.187 1.766 17.725 1.2375 1.0274 1.4956 + 44VAL CG178262 5.095 1.593 17.814 0.4003 -1.0682 0.0383 + 44VAL HG1178263 5.016 1.576 17.890 0.7481 -0.0457 0.6565 + 44VAL HG1278264 5.185 1.538 17.850 1.4231 1.1920 1.1560 + 44VAL HG1378265 5.065 1.546 17.718 1.5911 -0.3027 -0.7386 + 44VAL CG278266 4.969 1.797 17.746 0.5217 -0.0516 0.3080 + 44VAL HG2178267 4.941 1.749 17.650 1.9751 -0.9438 0.3024 + 44VAL HG2278268 4.966 1.907 17.725 2.7340 -0.1359 -0.6883 + 44VAL HG2378269 4.884 1.779 17.815 0.0917 2.3021 0.4984 + 44VAL C78270 5.252 1.776 18.014 -0.3578 0.4855 -0.4410 + 44VAL O78271 5.220 1.701 18.105 0.1140 -0.2962 -0.2149 + 45LEU N78272 5.377 1.814 17.978 -0.4921 0.1446 -0.6180 + 45LEU HN78273 5.399 1.861 17.893 -0.4670 0.2060 -0.5775 + 45LEU CA78274 5.491 1.780 18.063 -0.6502 -0.3163 -0.1581 + 45LEU HA78275 5.486 1.672 18.073 -1.7062 -0.2305 0.3693 + 45LEU CB78276 5.624 1.809 17.971 0.7858 -0.1473 0.4233 + 45LEU HB178277 5.624 1.915 17.937 -2.7337 -0.5058 -1.0493 + 45LEU HB278278 5.612 1.748 17.879 -2.0980 1.1118 -0.1223 + 45LEU CG78279 5.763 1.768 18.026 1.0400 -0.4925 0.0935 + 45LEU HG78280 5.773 1.838 18.112 0.7219 0.7988 -0.8711 + 45LEU CD178281 5.774 1.619 18.069 -0.5115 -0.6433 -0.0855 + 45LEU HD1178282 5.870 1.595 18.119 -1.0162 0.3997 1.4746 + 45LEU HD1278283 5.758 1.556 17.979 -3.5072 -1.3072 0.7927 + 45LEU HD1378284 5.701 1.596 18.149 -2.3073 0.2639 -1.3810 + 45LEU CD278285 5.867 1.796 17.917 -0.6033 -0.3352 -0.2228 + 45LEU HD2178286 5.868 1.901 17.882 -0.8285 -0.8514 -1.8615 + 45LEU HD2278287 5.852 1.723 17.835 -0.2056 -0.1216 -0.4861 + 45LEU HD2378288 5.963 1.779 17.971 1.2728 -0.6553 -3.3861 + 45LEU C78289 5.501 1.839 18.204 0.3895 0.1560 0.0608 + 45LEU O78290 5.522 1.773 18.305 0.1232 -0.1234 -0.5981 + 46VAL N78291 5.467 1.970 18.212 0.2329 -0.1840 -0.6180 + 46VAL HN78292 5.438 2.012 18.126 1.1788 0.1392 -0.7963 + 46VAL CA78293 5.475 2.042 18.331 -0.1872 -1.2820 -0.7563 + 46VAL HA78294 5.556 2.008 18.393 0.5015 -0.6357 -1.2781 + 46VAL CB78295 5.497 2.194 18.307 0.2106 -0.5665 0.4909 + 46VAL HB78296 5.420 2.209 18.228 0.1547 -1.5088 0.3465 + 46VAL CG178297 5.487 2.287 18.431 0.2104 0.5399 -0.4482 + 46VAL HG1178298 5.380 2.301 18.459 -0.0672 -2.0368 0.0173 + 46VAL HG1278299 5.523 2.392 18.417 0.3285 0.4360 -0.9637 + 46VAL HG1378300 5.539 2.250 18.521 -0.0542 -0.5965 -0.7431 + 46VAL CG278301 5.642 2.203 18.247 0.4867 -0.5536 -0.6446 + 46VAL HG2178302 5.644 2.152 18.149 -1.4642 1.1579 -1.6417 + 46VAL HG2278303 5.709 2.143 18.314 -2.1909 -1.3368 1.5508 + 46VAL HG2378304 5.673 2.309 18.241 0.7299 -0.6761 -1.7332 + 46VAL C78305 5.354 2.021 18.419 0.0492 -0.3122 0.1651 + 46VAL O78306 5.365 2.036 18.539 0.3847 0.0732 -0.3625 + 47PHE N78307 5.242 1.976 18.361 0.0284 0.7372 -0.6630 + 47PHE HN78308 5.244 1.960 18.263 -0.2571 -0.6890 -0.4531 + 47PHE CA78309 5.144 1.910 18.437 -0.1622 0.6998 -0.4260 + 47PHE HA78310 5.136 1.980 18.519 0.4875 1.4836 -1.0009 + 47PHE CB78311 5.023 1.901 18.343 0.1056 -0.2710 0.5402 + 47PHE HB178312 5.044 1.850 18.246 -1.0113 -0.3383 0.3204 + 47PHE HB278313 4.983 2.001 18.314 -0.1857 -0.0816 1.5681 + 47PHE CG78314 4.913 1.819 18.403 -0.5159 -0.1172 -0.5632 + 47PHE CD178315 4.839 1.873 18.508 -0.2437 -0.5979 0.2523 + 47PHE HD178316 4.863 1.967 18.554 -1.9531 -0.0036 0.0188 + 47PHE CE178317 4.735 1.800 18.572 -0.0119 -0.1256 0.6548 + 47PHE HE178318 4.662 1.846 18.638 1.0066 0.0342 1.6983 + 47PHE CZ78319 4.711 1.668 18.531 0.3483 0.5642 0.7670 + 47PHE HZ78320 4.631 1.613 18.578 1.7180 -0.1126 2.3561 + 47PHE CD278321 4.892 1.683 18.370 0.3607 0.9018 -0.3211 + 47PHE HD278322 4.954 1.639 18.293 -0.7522 -0.3032 -0.5434 + 47PHE CE278323 4.791 1.607 18.435 -0.5576 -0.9396 -0.0302 + 47PHE HE278324 4.768 1.502 18.417 0.7115 -1.3611 0.7431 + 47PHE C78325 5.192 1.775 18.494 0.4695 -0.4202 0.1299 + 47PHE O78326 5.180 1.762 18.614 0.0819 -0.8701 -0.2998 + 48ALA N78327 5.247 1.675 18.411 -0.2057 0.3054 -0.2058 + 48ALA HN78328 5.282 1.700 18.321 0.5056 1.9030 0.4823 + 48ALA CA78329 5.269 1.541 18.445 0.8278 0.6578 -0.3276 + 48ALA HA78330 5.180 1.489 18.475 0.7184 -0.5298 -2.4869 + 48ALA CB78331 5.325 1.459 18.329 -0.0859 -0.1299 0.5826 + 48ALA HB178332 5.358 1.356 18.351 2.1832 0.4941 0.3451 + 48ALA HB278333 5.414 1.512 18.289 -0.1807 -0.6613 -0.3715 + 48ALA HB378334 5.259 1.462 18.239 -0.2624 -1.5566 0.6414 + 48ALA C78335 5.366 1.535 18.562 0.2072 0.4433 -0.2776 + 48ALA O78336 5.339 1.479 18.665 -0.2275 -0.4169 -0.2033 + 49LEU N78337 5.475 1.612 18.557 0.0827 0.5123 0.2785 + 49LEU HN78338 5.492 1.665 18.473 -1.0443 0.5212 0.0376 + 49LEU CA78339 5.582 1.619 18.655 0.1693 0.3088 0.5373 + 49LEU HA78340 5.629 1.522 18.642 0.2214 0.4670 -0.6267 + 49LEU CB78341 5.688 1.730 18.612 0.8967 0.5438 -0.2998 + 49LEU HB178342 5.757 1.735 18.699 1.0168 -0.8452 -0.2943 + 49LEU HB278343 5.639 1.827 18.589 -2.3330 -0.9888 -0.3653 + 49LEU CG78344 5.770 1.694 18.491 0.2758 -0.4060 0.1798 + 49LEU HG78345 5.705 1.668 18.404 -1.1320 1.9474 0.4221 + 49LEU CD178346 5.853 1.819 18.451 -0.3785 -0.2517 0.4094 + 49LEU HD1178347 5.948 1.797 18.398 -0.5699 3.5357 -1.8525 + 49LEU HD1278348 5.892 1.878 18.537 1.1680 -1.1349 0.3495 + 49LEU HD1378349 5.786 1.891 18.399 0.1577 -0.5877 -0.7798 + 49LEU CD278350 5.862 1.574 18.521 -0.1847 0.1414 -0.0212 + 49LEU HD2178351 5.932 1.553 18.437 -0.4848 -0.4869 -0.1201 + 49LEU HD2278352 5.817 1.477 18.552 0.6651 -0.5331 -0.8065 + 49LEU HD2378353 5.930 1.611 18.600 0.2417 0.7932 -0.6798 + 49LEU C78354 5.546 1.644 18.800 0.2648 -0.0339 -0.3787 + 49LEU O78355 5.589 1.577 18.895 -0.0654 0.2966 0.4883 + 50ASP N78356 5.462 1.741 18.832 0.0646 -0.2961 0.8691 + 50ASP HN78357 5.431 1.788 18.750 -0.5937 -0.8611 0.7845 + 50ASP CA78358 5.407 1.765 18.959 -0.3947 -0.2000 0.0149 + 50ASP HA78359 5.491 1.748 19.025 -0.2217 1.7889 0.3739 + 50ASP CB78360 5.353 1.915 18.970 -0.6514 0.0432 0.5224 + 50ASP HB178361 5.286 1.932 19.057 -3.5478 -0.3442 -1.4723 + 50ASP HB278362 5.286 1.931 18.883 0.0109 0.5420 0.0913 + 50ASP CG78363 5.469 1.998 18.964 -0.4131 -0.0315 0.6302 + 50ASP OD178364 5.462 2.103 18.902 -0.1843 0.4642 0.1808 + 50ASP OD278365 5.570 1.968 19.031 0.8182 0.2629 0.5104 + 50ASP C78366 5.296 1.670 18.997 -0.1245 -0.1486 0.0366 + 50ASP O78367 5.273 1.643 19.114 -0.0388 0.1901 0.0386 + 51THR N78368 5.212 1.627 18.896 -0.1764 0.2690 0.1801 + 51THR HN78369 5.241 1.633 18.801 -1.0288 1.8299 -0.0154 + 51THR CA78370 5.085 1.565 18.931 -0.3056 -0.6257 -0.6111 + 51THR HA78371 5.043 1.637 18.999 1.6474 1.6685 -1.6346 + 51THR CB78372 4.984 1.538 18.820 0.1587 0.5504 -0.3552 + 51THR HB78373 4.969 1.635 18.769 -0.8879 0.7813 0.3583 + 51THR OG178374 4.859 1.490 18.874 0.0342 -0.3507 0.8721 + 51THR HG178375 4.829 1.556 18.937 -0.2437 -0.5468 0.9516 + 51THR CG278376 5.027 1.437 18.714 -0.0103 0.8600 0.2788 + 51THR HG2178377 4.948 1.423 18.637 -0.9498 -0.7953 1.4678 + 51THR HG2278378 5.045 1.337 18.759 -1.1361 -0.1620 -1.4253 + 51THR HG2378379 5.112 1.484 18.661 -1.7196 1.1918 -2.3864 + 51THR C78380 5.108 1.431 19.007 -0.1494 0.6274 0.3939 + 51THR O78381 5.040 1.410 19.108 0.0909 0.4143 -0.3479 + 52ILE N78382 5.210 1.344 18.970 -0.4851 -0.0572 0.4595 + 52ILE HN78383 5.266 1.370 18.892 0.4359 1.1418 1.4690 + 52ILE CA78384 5.244 1.220 19.039 0.3644 -0.4471 -0.1798 + 52ILE HA78385 5.152 1.167 19.056 -1.2417 2.4775 1.1464 + 52ILE CB78386 5.345 1.139 18.952 0.0955 -0.0370 -0.2494 + 52ILE HB78387 5.433 1.205 18.935 0.0505 0.6893 2.0543 + 52ILE CG278388 5.399 1.005 19.021 0.0139 -0.4452 0.0014 + 52ILE HG2178389 5.316 0.932 19.009 1.0834 -1.4112 -1.9488 + 52ILE HG2278390 5.436 1.024 19.124 0.0445 -1.1223 0.1146 + 52ILE HG2378391 5.478 0.961 18.957 0.5227 -0.1760 0.4336 + 52ILE CG178392 5.287 1.108 18.816 -0.2167 0.4252 0.3566 + 52ILE HG1178393 5.356 1.040 18.761 -1.0707 -0.4922 0.3746 + 52ILE HG1278394 5.281 1.205 18.763 3.5658 1.3882 1.3872 + 52ILE CD78395 5.145 1.051 18.820 0.6954 -0.1365 0.2404 + 52ILE HD178396 5.135 0.956 18.876 -0.3478 0.0170 0.3227 + 52ILE HD278397 5.108 1.028 18.718 0.1120 -0.6504 0.5651 + 52ILE HD378398 5.078 1.116 18.879 0.6226 -1.1760 1.3346 + 52ILE C78399 5.304 1.237 19.179 0.0153 -0.0673 0.2492 + 52ILE O78400 5.286 1.154 19.268 0.8934 0.5116 -0.4634 + 53VAL N78401 5.374 1.350 19.200 -0.0882 0.0170 0.2328 + 53VAL HN78402 5.394 1.410 19.123 2.4098 0.6557 1.2891 + 53VAL CA78403 5.434 1.386 19.329 -0.2149 -0.3035 0.2296 + 53VAL HA78404 5.509 1.315 19.360 -0.0195 0.3958 1.4370 + 53VAL CB78405 5.512 1.516 19.321 -0.3657 0.1716 -0.3417 + 53VAL HB78406 5.437 1.595 19.301 1.6488 2.4763 0.6581 + 53VAL CG178407 5.580 1.553 19.457 -0.0135 0.4443 0.7437 + 53VAL HG1178408 5.609 1.660 19.455 0.3795 0.3355 -0.5459 + 53VAL HG1278409 5.672 1.492 19.469 0.6808 1.5389 1.0662 + 53VAL HG1378410 5.501 1.537 19.533 -0.0472 -1.5077 0.3678 + 53VAL CG278411 5.625 1.506 19.206 -0.1505 0.4959 0.6447 + 53VAL HG2178412 5.579 1.512 19.105 0.6615 1.2897 0.3104 + 53VAL HG2278413 5.682 1.411 19.212 1.4168 1.3403 -0.2285 + 53VAL HG2378414 5.694 1.593 19.204 -0.9698 1.1485 -0.4944 + 53VAL C78415 5.323 1.400 19.435 -0.3701 0.2913 0.6459 + 53VAL O78416 5.321 1.341 19.540 -0.1052 0.0136 -0.2837 + 54ILE N78417 5.223 1.483 19.396 0.0672 0.3409 0.0329 + 54ILE HN78418 5.225 1.518 19.303 0.1321 0.2989 0.0195 + 54ILE CA78419 5.108 1.505 19.483 0.9674 -0.4236 -0.4939 + 54ILE HA78420 5.148 1.526 19.581 1.3492 -0.3993 -0.6541 + 54ILE CB78421 5.024 1.629 19.437 0.4117 -0.0947 0.4190 + 54ILE HB78422 5.004 1.619 19.328 1.1225 -0.3213 0.3050 + 54ILE CG278423 4.892 1.635 19.510 0.5175 0.6073 -0.6818 + 54ILE HG2178424 4.823 1.717 19.478 0.6992 0.8769 -0.3941 + 54ILE HG2278425 4.896 1.642 19.621 -2.0412 -0.8296 -0.4286 + 54ILE HG2378426 4.830 1.545 19.494 -0.7099 0.7230 2.7366 + 54ILE CG178427 5.106 1.759 19.462 0.7644 0.0386 1.0712 + 54ILE HG1178428 5.205 1.752 19.413 -0.6560 -1.4452 -1.8902 + 54ILE HG1278429 5.129 1.776 19.569 -1.2341 -0.2865 1.5937 + 54ILE CD78430 5.031 1.877 19.403 0.3206 0.0914 0.1258 + 54ILE HD178431 4.938 1.884 19.464 0.0064 -0.1703 -0.3177 + 54ILE HD278432 5.011 1.876 19.294 1.6873 1.0149 -0.1584 + 54ILE HD378433 5.082 1.975 19.412 1.4837 -0.5697 1.0360 + 54ILE C78434 5.026 1.382 19.499 0.9718 -0.0111 1.1753 + 54ILE O78435 4.975 1.350 19.610 0.9640 -0.2700 0.1097 + 55SER N78436 5.004 1.309 19.387 -0.0997 0.2927 -0.4835 + 55SER HN78437 5.038 1.344 19.300 -0.9854 -0.2840 -1.0713 + 55SER CA78438 4.903 1.204 19.381 0.3173 -0.4703 0.3483 + 55SER HA78439 4.807 1.245 19.407 0.1308 -0.6503 -0.0368 + 55SER CB78440 4.870 1.150 19.234 0.2659 0.2322 0.1030 + 55SER HB178441 4.793 1.070 19.231 -0.1959 0.6891 -1.5462 + 55SER HB278442 4.958 1.101 19.187 1.1602 0.9262 0.9974 + 55SER OG78443 4.821 1.262 19.168 0.3192 0.0432 0.7663 + 55SER HG178444 4.885 1.315 19.119 -0.2922 -0.5210 -0.7191 + 55SER C78445 4.910 1.091 19.474 0.4949 -0.1188 -0.3312 + 55SER O78446 4.806 1.049 19.522 -0.1404 -0.0145 -0.1181 + 56THR N78447 5.037 1.052 19.507 0.1551 -0.3058 -0.4239 + 56THR HN78448 5.114 1.106 19.472 -0.9470 2.5536 1.2287 + 56THR CA78449 5.062 0.951 19.619 0.1271 -0.0696 0.3393 + 56THR HA78450 5.022 0.853 19.596 -0.7717 0.6204 -1.2262 + 56THR CB78451 5.216 0.916 19.633 -0.3860 0.2783 0.1564 + 56THR HB78452 5.254 0.871 19.539 -0.7305 -0.7942 0.5099 + 56THR OG178453 5.240 0.820 19.737 -0.0210 -0.0565 -0.0679 + 56THR HG178454 5.172 0.754 19.722 -0.2193 -0.1253 1.0195 + 56THR CG278455 5.292 1.043 19.670 -0.3868 0.6839 0.6198 + 56THR HG2178456 5.398 1.026 19.696 -0.7585 -2.3331 0.4525 + 56THR HG2278457 5.256 1.097 19.760 -0.3871 0.0124 1.0260 + 56THR HG2378458 5.295 1.109 19.580 -2.2869 -1.9997 -1.6090 + 56THR C78459 5.004 0.985 19.754 -0.2004 1.0725 0.2812 + 56THR O78460 4.965 0.892 19.826 -1.0743 -0.1333 -0.1850 + 57ILE N78461 4.975 1.114 19.780 0.3600 0.9189 0.1877 + 57ILE HN78462 4.995 1.187 19.715 1.0349 -1.6473 -2.7684 + 57ILE CA78463 4.901 1.144 19.904 -0.6302 -0.5155 0.1496 + 57ILE HA78464 4.938 1.077 19.980 -0.3055 -0.2074 0.2651 + 57ILE CB78465 4.930 1.286 19.958 -0.3246 0.0461 -0.8308 + 57ILE HB78466 4.884 1.361 19.890 -0.7761 -0.2237 -0.8240 + 57ILE CG278467 4.868 1.310 20.095 0.1408 -0.1851 0.4909 + 57ILE HG2178468 4.759 1.293 20.108 0.2139 0.5998 2.5955 + 57ILE HG2278469 4.894 1.412 20.133 -1.2078 -0.2470 1.6913 + 57ILE HG2378470 4.911 1.241 20.171 -2.1278 -3.1178 -0.7206 + 57ILE CG178471 5.081 1.315 19.966 1.0462 -0.0345 0.3364 + 57ILE HG1178472 5.100 1.404 20.031 -0.1881 1.0047 -0.6681 + 57ILE HG1278473 5.108 1.352 19.865 -0.6065 0.5440 0.0660 + 57ILE CD78474 5.160 1.202 20.020 1.0710 -0.2383 0.9094 + 57ILE HD178475 5.103 1.155 20.103 -0.3732 -4.1246 -1.9594 + 57ILE HD278476 5.259 1.233 20.060 1.2196 1.4150 -0.6301 + 57ILE HD378477 5.166 1.113 19.952 -1.3101 -0.5428 1.0267 + 57ILE C78478 4.752 1.121 19.891 0.4610 -0.5368 -0.7283 + 57ILE O78479 4.690 1.064 19.981 -0.3049 0.0625 0.4684 + 58GLN N78480 4.695 1.175 19.783 -0.0933 -0.3767 0.7401 + 58GLN HN78481 4.752 1.201 19.705 -0.5133 -1.6016 -0.0034 + 58GLN CA78482 4.547 1.174 19.761 -0.5379 0.4318 -0.3710 + 58GLN HA78483 4.495 1.221 19.843 -0.9464 -1.0572 0.2613 + 58GLN CB78484 4.500 1.252 19.631 0.5200 -0.3791 -0.2031 + 58GLN HB178485 4.392 1.246 19.606 0.7363 0.4800 -1.5046 + 58GLN HB278486 4.557 1.212 19.544 -0.9816 0.6914 -1.7401 + 58GLN CG78487 4.540 1.400 19.623 0.1423 -0.8628 0.3301 + 58GLN HG178488 4.511 1.435 19.522 1.3950 0.0310 0.2586 + 58GLN HG278489 4.649 1.418 19.618 -0.4655 3.6212 -1.1668 + 58GLN CD78490 4.462 1.493 19.727 -0.3028 0.6500 0.3321 + 58GLN OE178491 4.353 1.534 19.698 0.5291 0.0176 0.4846 + 58GLN NE278492 4.525 1.524 19.847 0.4384 -0.0105 0.9224 + 58GLN HE2178493 4.469 1.576 19.912 -0.3185 0.3652 -0.0005 + 58GLN HE2278494 4.619 1.497 19.868 0.6670 1.4864 2.0023 + 58GLN C78495 4.490 1.032 19.760 0.3233 -0.6128 -0.0115 + 58GLN O78496 4.396 1.000 19.833 0.4842 -0.4537 -0.1009 + 59THR N78497 4.547 0.934 19.690 0.6131 -0.8826 0.5158 + 59THR HN78498 4.613 0.963 19.621 -1.1055 -0.0076 -0.8267 + 59THR CA78499 4.516 0.790 19.677 0.0379 0.2173 0.5616 + 59THR HA78500 4.408 0.781 19.666 0.1244 -0.8694 0.4332 + 59THR CB78501 4.588 0.720 19.560 0.2655 -0.1773 0.2467 + 59THR HB78502 4.576 0.610 19.553 -1.7380 0.0900 -1.0703 + 59THR OG178503 4.724 0.762 19.546 0.1485 0.3089 0.0128 + 59THR HG178504 4.744 0.754 19.452 0.6724 0.6753 0.0880 + 59THR CG278505 4.520 0.781 19.434 0.4068 0.6701 0.6674 + 59THR HG2178506 4.519 0.891 19.444 2.8572 0.7015 1.0865 + 59THR HG2278507 4.421 0.734 19.416 0.6193 0.5091 -0.1434 + 59THR HG2378508 4.570 0.754 19.339 -1.4153 -1.5745 0.2580 + 59THR C78509 4.556 0.713 19.801 -0.9712 0.2817 0.4350 + 59THR O78510 4.500 0.610 19.846 -0.3813 -0.0673 0.1011 + 60GLY N78511 4.671 0.761 19.856 0.3745 -0.2535 0.2518 + 60GLY HN78512 4.709 0.849 19.831 2.2076 -1.2239 -0.5776 + 60GLY CA78513 4.742 0.680 19.962 0.4035 -0.4215 0.2186 + 60GLY HA178514 4.676 0.629 20.029 2.3121 -0.4779 2.1604 + 60GLY HA278515 4.810 0.748 20.012 1.4288 0.2180 -1.8891 + 60GLY C78516 4.835 0.574 19.908 -1.1403 0.1988 -0.2055 + 60GLY O78517 4.891 0.484 19.979 0.1065 -0.0268 0.4163 + 61THR N78518 4.849 0.574 19.773 -0.1629 -0.6933 -0.4319 + 61THR HN78519 4.800 0.637 19.713 0.1652 -0.4327 -0.4325 + 61THR CA78520 4.936 0.472 19.702 -0.5433 0.7109 0.6926 + 61THR HA78521 4.936 0.373 19.747 1.1017 0.4632 0.2191 + 61THR CB78522 4.888 0.451 19.560 -0.0992 0.4626 0.1167 + 61THR HB78523 4.884 0.542 19.497 1.9541 0.0626 -0.6807 + 61THR OG178524 4.754 0.410 19.574 -0.1628 0.2220 0.4309 + 61THR HG178525 4.721 0.397 19.485 -1.0773 -0.1607 0.8057 + 61THR CG278526 4.974 0.337 19.494 -0.0081 0.5965 -0.4063 + 61THR HG2178527 4.930 0.333 19.392 -0.7824 1.3707 -0.1147 + 61THR HG2278528 4.967 0.244 19.553 -0.1337 0.9164 0.0873 + 61THR HG2378529 5.080 0.357 19.465 -0.2678 0.1840 -1.6919 + 61THR C78530 5.072 0.525 19.681 -0.4330 -0.3490 -0.6382 + 61THR O78531 5.091 0.628 19.623 0.2526 -0.6181 -0.1155 + 62ASN N78532 5.179 0.457 19.734 -0.1195 -0.4493 -0.4811 + 62ASN HN78533 5.163 0.366 19.770 1.6045 -0.7623 -0.4157 + 62ASN CA78534 5.321 0.488 19.712 -0.2475 0.7804 0.1697 + 62ASN HA78535 5.341 0.592 19.735 0.7781 1.1331 -2.1285 + 62ASN CB78536 5.423 0.397 19.792 -0.2527 -0.2580 -0.1977 + 62ASN HB178537 5.530 0.392 19.766 -0.3759 -1.6181 -0.4930 + 62ASN HB278538 5.391 0.293 19.770 0.3341 -0.4243 -0.2624 + 62ASN CG78539 5.414 0.420 19.945 0.2366 0.1820 -0.2580 + 62ASN OD178540 5.394 0.329 20.028 0.4191 -0.4958 0.2355 + 62ASN ND278541 5.425 0.554 19.983 -0.4658 1.1819 0.0725 + 62ASN HD2178542 5.383 0.576 20.071 0.6205 0.1140 0.8948 + 62ASN HD2278543 5.457 0.628 19.923 -0.0940 0.3728 -0.7400 + 62ASN C78544 5.355 0.490 19.563 0.8909 -0.5509 0.7465 + 62ASN O78545 5.326 0.394 19.491 -0.2206 0.3752 -0.1710 + 63MET N78546 5.421 0.598 19.512 0.1706 0.0074 -0.2982 + 63MET HN78547 5.459 0.668 19.572 -0.7254 -1.9861 2.8067 + 63MET CA78548 5.452 0.599 19.375 0.6009 0.2112 -0.8706 + 63MET HA78549 5.407 0.516 19.322 -2.7014 1.3842 -0.1677 + 63MET CB78550 5.373 0.706 19.301 0.2244 0.3996 -0.3949 + 63MET HB178551 5.419 0.723 19.201 1.5458 -0.2231 0.0826 + 63MET HB278552 5.390 0.798 19.362 1.3866 -0.6312 0.8956 + 63MET CG78553 5.224 0.677 19.289 -0.9621 0.1389 -0.2274 + 63MET HG178554 5.192 0.684 19.396 0.6514 0.3875 0.2628 + 63MET HG278555 5.204 0.577 19.248 0.7060 0.7112 -2.6155 + 63MET SD78556 5.140 0.806 19.193 0.4087 -0.1287 -0.1058 + 63MET CE78557 4.969 0.741 19.194 -0.5338 0.6714 0.0504 + 63MET HE178558 4.937 0.713 19.297 1.7010 1.7924 1.1088 + 63MET HE278559 4.959 0.649 19.132 -1.4955 0.5715 0.3372 + 63MET HE378560 4.892 0.814 19.161 -1.6341 -0.8092 -0.7621 + 63MET C78561 5.601 0.606 19.346 -0.0399 0.7820 -0.5091 + 63MET O78562 5.663 0.704 19.382 -1.0473 -0.6013 -0.0509 + 64PRO N78563 5.673 0.504 19.299 -0.4628 -0.1994 -0.1536 + 64PRO CD78564 5.643 0.360 19.316 1.3636 0.2091 -0.0874 + 64PRO HD178565 5.558 0.337 19.248 2.3275 0.8449 -1.5588 + 64PRO HD278566 5.623 0.346 19.424 1.1448 4.7593 0.6509 + 64PRO CA78567 5.810 0.522 19.247 -0.6755 0.5342 -0.1856 + 64PRO HA78568 5.866 0.559 19.331 -0.2120 2.6487 -1.3563 + 64PRO CB78569 5.852 0.384 19.205 0.0867 -0.0903 0.0845 + 64PRO HB178570 5.962 0.369 19.204 -0.0940 -1.5972 -0.3141 + 64PRO HB278571 5.821 0.362 19.101 2.3511 -1.5413 -0.3530 + 64PRO CG78572 5.774 0.289 19.295 -0.4037 0.8090 0.2416 + 64PRO HG178573 5.765 0.188 19.250 1.8082 0.7369 -0.1565 + 64PRO HG278574 5.832 0.283 19.390 0.0377 -0.6146 -0.0969 + 64PRO C78575 5.826 0.626 19.139 -0.1575 0.1082 0.1154 + 64PRO O78576 5.734 0.654 19.064 0.3570 0.4477 -0.2670 + 65ASN N78577 5.952 0.687 19.130 0.3722 0.0231 -0.4173 + 65ASN HN78578 6.020 0.667 19.200 -1.7494 -0.7088 1.5748 + 65ASN CA78579 5.987 0.776 19.021 0.0106 -0.2701 -0.0425 + 65ASN HA78580 5.922 0.861 19.031 -1.6474 -1.0677 -3.0353 + 65ASN CB78581 6.133 0.826 19.042 -0.8918 -0.5616 0.7315 + 65ASN HB178582 6.154 0.895 18.958 -2.0384 -2.5062 -1.2719 + 65ASN HB278583 6.201 0.739 19.023 0.4635 0.4342 0.8684 + 65ASN CG78584 6.166 0.889 19.175 -0.0775 0.4148 -0.3417 + 65ASN OD178585 6.075 0.922 19.255 -0.3815 0.2795 -0.6815 + 65ASN ND278586 6.299 0.926 19.197 0.0629 -0.2674 -0.4551 + 65ASN HD2178587 6.323 0.976 19.280 -0.2660 -0.5622 -0.1783 + 65ASN HD2278588 6.376 0.905 19.137 0.3757 -0.4415 0.0011 + 65ASN C78589 5.975 0.721 18.873 0.5858 -0.2067 -0.2486 + 65ASN O78590 5.937 0.793 18.778 -0.2414 -0.5305 -0.4167 + 66LEU N78591 6.000 0.586 18.855 -0.0442 -0.2550 -0.5629 + 66LEU HN78592 6.034 0.528 18.928 1.3210 0.1558 -0.8302 + 66LEU CA78593 5.983 0.515 18.729 -0.0245 -0.3794 0.4354 + 66LEU HA78594 6.057 0.553 18.660 -2.4714 1.8719 -1.1571 + 66LEU CB78595 6.027 0.361 18.747 0.2447 -0.4196 -0.3638 + 66LEU HB178596 5.956 0.328 18.826 0.9401 1.2441 1.0205 + 66LEU HB278597 6.130 0.372 18.787 -0.3141 3.5762 0.4788 + 66LEU CG78598 6.017 0.267 18.631 -0.3183 0.3429 -0.0523 + 66LEU HG78599 5.910 0.263 18.603 0.1090 2.2392 -2.3889 + 66LEU CD178600 6.089 0.325 18.508 0.2086 0.1308 -0.0403 + 66LEU HD1178601 6.195 0.351 18.531 0.8802 -0.6076 -2.1061 + 66LEU HD1278602 6.044 0.424 18.486 -0.9564 -0.0058 1.5248 + 66LEU HD1378603 6.075 0.257 18.422 -0.7370 1.1959 -0.7608 + 66LEU CD278604 6.095 0.135 18.662 0.2075 -0.8315 -0.0397 + 66LEU HD2178605 6.071 0.102 18.765 -0.2509 0.7819 0.4042 + 66LEU HD2278606 6.203 0.163 18.661 0.1748 -0.7086 -0.2203 + 66LEU HD2378607 6.078 0.049 18.593 -2.4455 -0.8620 0.5651 + 66LEU C78608 5.841 0.535 18.675 0.4900 -0.6906 -0.0815 + 66LEU O78609 5.814 0.544 18.556 0.0981 -0.4235 1.0136 + 67ILE N78610 5.739 0.550 18.760 0.1072 0.0393 0.0349 + 67ILE HN78611 5.757 0.560 18.857 1.2241 -0.5161 -0.0980 + 67ILE CA78612 5.600 0.576 18.718 0.9229 -0.7487 0.0716 + 67ILE HA78613 5.558 0.512 18.642 -2.4330 0.7187 0.5147 + 67ILE CB78614 5.494 0.577 18.830 -0.7520 -0.0952 0.1882 + 67ILE HB78615 5.511 0.665 18.896 1.1129 0.4323 -0.9184 + 67ILE CG278616 5.347 0.587 18.784 0.7374 0.2230 -0.1295 + 67ILE HG2178617 5.326 0.691 18.750 0.8774 0.5325 0.7092 + 67ILE HG2278618 5.279 0.569 18.870 1.5116 2.5028 1.0446 + 67ILE HG2378619 5.319 0.510 18.710 -2.4536 0.4454 0.7300 + 67ILE CG178620 5.510 0.451 18.915 -0.5261 0.6156 -0.2945 + 67ILE HG1178621 5.426 0.453 18.988 -0.3838 -0.5738 -0.0858 + 67ILE HG1278622 5.601 0.456 18.978 -1.0746 1.1277 0.4907 + 67ILE CD78623 5.502 0.317 18.844 -0.2436 0.3869 0.0076 + 67ILE HD178624 5.409 0.327 18.783 -1.1849 1.1647 1.5233 + 67ILE HD278625 5.483 0.239 18.920 1.0163 -0.8389 -0.8828 + 67ILE HD378626 5.580 0.280 18.774 1.8763 0.4841 2.1914 + 67ILE C78627 5.576 0.703 18.653 0.0908 -0.7179 0.5942 + 67ILE O78628 5.515 0.709 18.542 0.1667 -0.3153 -0.0703 + 68LEU N78629 5.628 0.811 18.705 0.1588 -0.1107 -0.4258 + 68LEU HN78630 5.696 0.789 18.774 0.8117 0.2162 -0.9566 + 68LEU CA78631 5.628 0.943 18.650 -0.1685 0.1753 -0.1509 + 68LEU HA78632 5.528 0.979 18.633 0.0602 0.2665 -1.4523 + 68LEU CB78633 5.696 1.047 18.746 -0.4052 0.4203 0.1095 + 68LEU HB178634 5.797 1.013 18.777 0.0130 -0.0453 -1.6506 + 68LEU HB278635 5.645 1.063 18.843 1.2922 0.2668 1.0727 + 68LEU CG78636 5.722 1.187 18.682 -0.1749 1.1567 0.1567 + 68LEU HG78637 5.802 1.174 18.605 -3.2775 -2.4964 -2.8495 + 68LEU CD178638 5.592 1.237 18.621 0.0589 -0.1619 -0.0073 + 68LEU HD1178639 5.519 1.257 18.702 -1.1928 -0.4910 -1.0216 + 68LEU HD1278640 5.560 1.158 18.550 0.7139 -1.3549 0.9884 + 68LEU HD1378641 5.609 1.329 18.561 -1.7797 1.3821 1.7129 + 68LEU CD278642 5.755 1.284 18.792 -0.6642 -0.3526 -0.2010 + 68LEU HD2178643 5.671 1.296 18.863 0.1975 -1.7126 1.1147 + 68LEU HD2278644 5.765 1.385 18.747 0.4020 0.3731 1.5928 + 68LEU HD2378645 5.849 1.274 18.850 -0.3048 1.9865 -0.2891 + 68LEU C78646 5.709 0.946 18.521 0.5409 0.2927 0.0355 + 68LEU O78647 5.659 0.993 18.420 0.0618 -0.5326 0.0462 + 69SER N78648 5.835 0.883 18.524 0.4316 0.4692 0.0417 + 69SER HN78649 5.876 0.844 18.606 2.0403 0.4483 -0.7335 + 69SER CA78650 5.925 0.879 18.407 -1.0738 -0.1203 -0.5276 + 69SER HA78651 5.937 0.980 18.372 -1.1675 0.2587 0.4989 + 69SER CB78652 6.069 0.825 18.426 0.2022 -0.0299 0.1191 + 69SER HB178653 6.122 0.896 18.493 0.4593 -0.4525 0.3688 + 69SER HB278654 6.129 0.845 18.334 0.9236 -2.3431 0.0053 + 69SER OG78655 6.082 0.696 18.472 -0.0464 0.4521 -0.4724 + 69SER HG178656 6.076 0.637 18.396 0.2850 -0.0447 -0.1183 + 69SER C78657 5.861 0.810 18.287 -0.0977 0.0879 -0.6834 + 69SER O78658 5.871 0.865 18.178 0.2924 -0.7950 -0.3701 + 70THR N78659 5.793 0.701 18.309 -0.0247 -0.0429 0.2508 + 70THR HN78660 5.797 0.657 18.398 -2.1185 2.2471 1.5997 + 70THR CA78661 5.720 0.628 18.209 -0.0967 1.4777 0.1895 + 70THR HA78662 5.782 0.594 18.128 -0.6070 0.6261 0.1443 + 70THR CB78663 5.663 0.494 18.262 0.9376 0.7000 -0.5114 + 70THR HB78664 5.577 0.517 18.328 0.9629 0.3371 -0.3489 + 70THR OG178665 5.756 0.417 18.338 -1.4586 0.1051 0.0391 + 70THR HG178666 5.773 0.465 18.419 -1.6011 -0.1166 0.2003 + 70THR CG278667 5.610 0.407 18.150 -0.3173 -0.4011 -0.4547 + 70THR HG2178668 5.588 0.312 18.202 1.4215 0.5200 2.1959 + 70THR HG2278669 5.691 0.384 18.077 1.9565 -0.5426 1.9743 + 70THR HG2378670 5.524 0.451 18.095 1.1953 3.2077 -0.2262 + 70THR C78671 5.614 0.707 18.141 1.3076 0.8820 0.1044 + 70THR O78672 5.621 0.727 18.017 0.6354 0.1807 -0.3240 + 71LEU N78673 5.514 0.766 18.219 -0.5457 -0.1921 -0.5060 + 71LEU HN78674 5.524 0.752 18.317 -1.9934 -1.1109 -0.4635 + 71LEU CA78675 5.398 0.844 18.187 -0.1451 -0.2939 -0.6668 + 71LEU HA78676 5.331 0.794 18.118 -0.3747 -0.8824 -0.0231 + 71LEU CB78677 5.332 0.884 18.325 -0.1177 0.7705 0.3592 + 71LEU HB178678 5.413 0.927 18.388 0.3182 1.4953 -0.6777 + 71LEU HB278679 5.296 0.785 18.362 0.0782 0.9288 0.9907 + 71LEU CG78680 5.218 0.975 18.298 1.0949 -0.7089 0.1821 + 71LEU HG78681 5.250 1.067 18.244 -1.3752 0.3540 0.3817 + 71LEU CD178682 5.103 0.899 18.221 -0.0438 -0.3011 -0.6891 + 71LEU HD1178683 5.030 0.969 18.176 0.0563 -1.1796 -2.2929 + 71LEU HD1278684 5.047 0.840 18.297 -0.8066 0.5909 -0.5477 + 71LEU HD1378685 5.146 0.830 18.146 -0.2231 -2.0401 0.7385 + 71LEU CD278686 5.161 1.032 18.431 0.0730 0.8556 0.2079 + 71LEU HD2178687 5.059 1.074 18.420 -0.5899 -0.4009 1.3012 + 71LEU HD2278688 5.229 1.105 18.480 1.8075 -0.8159 0.4333 + 71LEU HD2378689 5.147 0.950 18.505 -0.4178 -0.5902 -1.4365 + 71LEU C78690 5.448 0.966 18.105 -0.3513 0.3499 0.6928 + 71LEU O78691 5.400 0.982 17.992 0.0401 -0.0859 -0.0487 + 72VAL N78692 5.553 1.037 18.152 -0.0070 0.2138 -0.1376 + 72VAL HN78693 5.592 1.022 18.243 -1.1314 -0.3073 0.2756 + 72VAL CA78694 5.625 1.144 18.080 -0.9817 0.6860 0.7566 + 72VAL HA78695 5.556 1.225 18.062 -0.0047 1.4954 0.5744 + 72VAL CB78696 5.734 1.206 18.170 -0.0783 -0.0577 -0.1526 + 72VAL HB78697 5.799 1.122 18.202 -1.1831 -0.3581 1.4262 + 72VAL CG178698 5.823 1.299 18.079 -0.3153 0.4275 -0.6972 + 72VAL HG1178699 5.767 1.351 17.998 0.8927 2.8604 -0.0528 + 72VAL HG1278700 5.898 1.233 18.030 0.7833 1.0720 0.0832 + 72VAL HG1378701 5.883 1.369 18.141 1.1329 0.6478 -2.2859 + 72VAL CG278702 5.674 1.287 18.283 0.0286 -0.4962 0.3701 + 72VAL HG2178703 5.616 1.378 18.256 -2.5210 -1.8297 1.0506 + 72VAL HG2278704 5.761 1.330 18.336 0.5892 -0.1250 -0.8047 + 72VAL HG2378705 5.616 1.215 18.345 0.0282 -1.9431 -1.2211 + 72VAL C78706 5.687 1.097 17.947 -0.6991 0.5654 -0.0082 + 72VAL O78707 5.659 1.155 17.844 -0.1321 -0.1817 0.2761 + 73ALA N78708 5.768 0.987 17.942 -0.0420 0.0925 -0.5716 + 73ALA HN78709 5.808 0.955 18.028 0.1285 3.3295 0.7018 + 73ALA CA78710 5.823 0.943 17.815 0.1239 0.6229 -0.1865 + 73ALA HA78711 5.870 1.029 17.770 -0.3715 0.7984 -0.3706 + 73ALA CB78712 5.924 0.825 17.849 0.6746 -0.3558 0.2146 + 73ALA HB178713 5.972 0.853 17.945 -1.0266 1.9458 0.4785 + 73ALA HB278714 5.998 0.824 17.765 -1.6148 -0.4173 -1.8943 + 73ALA HB378715 5.878 0.725 17.863 0.5102 -0.5709 -1.6452 + 73ALA C78716 5.716 0.907 17.711 0.0966 0.0720 -0.7553 + 73ALA O78717 5.733 0.954 17.597 0.1812 -0.3257 -0.1636 + 74ILE N78718 5.609 0.834 17.738 -0.2951 0.3070 0.3720 + 74ILE HN78719 5.589 0.803 17.830 0.3209 -2.5955 -0.3870 + 74ILE CA78720 5.512 0.794 17.638 0.2195 0.0870 0.2739 + 74ILE HA78721 5.567 0.782 17.545 1.2029 -0.1709 0.8727 + 74ILE CB78722 5.434 0.666 17.673 -0.2712 0.2184 0.4509 + 74ILE HB78723 5.499 0.576 17.676 0.0718 0.4662 0.4921 + 74ILE CG278724 5.364 0.673 17.809 0.9010 0.0520 -0.0058 + 74ILE HG2178725 5.423 0.642 17.898 -0.4805 0.7344 1.1909 + 74ILE HG2278726 5.274 0.609 17.805 0.4902 0.6618 -0.6666 + 74ILE HG2378727 5.322 0.772 17.834 1.0614 0.3203 -0.7777 + 74ILE CG178728 5.327 0.640 17.563 0.2032 0.1298 -0.2412 + 74ILE HG1178729 5.251 0.720 17.548 -0.6884 -0.5185 0.7135 + 74ILE HG1278730 5.263 0.558 17.603 0.9625 0.1995 1.1694 + 74ILE CD78731 5.385 0.620 17.424 -0.4113 0.1153 -0.1685 + 74ILE HD178732 5.311 0.586 17.349 1.1092 -0.7748 -1.3189 + 74ILE HD278733 5.465 0.543 17.418 1.1463 1.7968 -3.1663 + 74ILE HD378734 5.427 0.719 17.396 -0.4476 0.3389 0.5546 + 74ILE C78735 5.427 0.907 17.586 0.2996 -0.2336 0.0092 + 74ILE O78736 5.398 0.919 17.466 0.1206 -0.2110 0.7434 + 75ILE N78737 5.372 0.992 17.676 0.3431 -0.1478 0.3946 + 75ILE HN78738 5.398 0.989 17.772 -1.7561 -1.2141 1.0075 + 75ILE CA78739 5.273 1.094 17.632 0.1795 0.4927 -0.4880 + 75ILE HA78740 5.196 1.054 17.567 0.0120 -1.6416 0.8946 + 75ILE CB78741 5.198 1.156 17.757 0.0047 0.3438 0.7248 + 75ILE HB78742 5.275 1.190 17.830 -1.1786 2.9674 0.8569 + 75ILE CG278743 5.107 1.271 17.716 0.1541 0.1158 1.0497 + 75ILE HG2178744 5.053 1.309 17.805 -1.2926 -0.1599 0.3227 + 75ILE HG2278745 5.032 1.254 17.636 2.1753 1.7412 -1.3871 + 75ILE HG2378746 5.165 1.355 17.672 2.4431 -1.8227 0.1462 + 75ILE CG178747 5.120 1.058 17.841 -0.2681 0.2700 0.6566 + 75ILE HG1178748 5.090 1.094 17.941 0.3758 1.8205 0.3212 + 75ILE HG1278749 5.186 0.974 17.869 -0.1452 0.5687 1.2857 + 75ILE CD78750 5.006 0.987 17.756 0.1509 0.6273 0.3702 + 75ILE HD178751 5.060 0.941 17.671 0.8108 -1.5122 1.8688 + 75ILE HD278752 4.935 1.065 17.723 -2.2638 -1.6118 -0.0597 + 75ILE HD378753 4.944 0.912 17.811 -3.6915 2.3503 -1.2476 + 75ILE C78754 5.342 1.197 17.550 0.0849 0.0475 -0.6759 + 75ILE O78755 5.289 1.238 17.445 -0.0197 -0.0570 -0.1051 + 76ILE N78756 5.465 1.230 17.595 0.2595 -0.2945 -0.4042 + 76ILE HN78757 5.514 1.184 17.668 1.3695 0.4358 -0.6658 + 76ILE CA78758 5.537 1.334 17.518 0.1887 0.3346 -0.1430 + 76ILE HA78759 5.465 1.411 17.495 -0.5243 -0.2221 0.2001 + 76ILE CB78760 5.640 1.412 17.601 0.0705 0.2954 -0.1455 + 76ILE HB78761 5.706 1.338 17.650 -1.5897 -1.2915 -0.2049 + 76ILE CG278762 5.710 1.532 17.530 -0.6184 0.5638 0.1481 + 76ILE HG2178763 5.787 1.492 17.460 -0.4940 1.9994 -0.5583 + 76ILE HG2278764 5.754 1.606 17.600 -2.6033 2.6924 -0.7580 + 76ILE HG2378765 5.637 1.574 17.457 -0.9863 -0.6611 -0.2169 + 76ILE CG178766 5.572 1.476 17.727 -0.1327 0.1240 -0.4956 + 76ILE HG1178767 5.655 1.526 17.780 0.2489 -0.2014 -0.7845 + 76ILE HG1278768 5.556 1.388 17.793 -0.2599 1.9411 2.0572 + 76ILE CD78769 5.443 1.560 17.711 -0.1480 -0.1976 -0.3011 + 76ILE HD178770 5.454 1.641 17.637 -0.7111 2.3247 2.1997 + 76ILE HD278771 5.420 1.615 17.805 0.6798 -0.9046 0.3353 + 76ILE HD378772 5.364 1.489 17.680 -1.3038 1.5476 -1.5136 + 76ILE C78773 5.598 1.265 17.392 -0.3737 1.2972 0.4714 + 76ILE O78774 5.598 1.337 17.290 0.8274 -0.2836 0.0252 + 77THR N78775 5.634 1.134 17.388 0.2611 -0.1226 -0.6361 + 77THR HN78776 5.644 1.076 17.468 3.5124 -0.1909 -0.9584 + 77THR CA78777 5.690 1.064 17.269 0.2028 -0.3809 -0.6819 + 77THR HA78778 5.787 1.105 17.247 -0.1407 1.1935 0.5290 + 77THR CB78779 5.716 0.913 17.285 0.0799 -0.1518 -0.2650 + 77THR HB78780 5.635 0.869 17.346 0.8992 -0.4029 0.6767 + 77THR OG178781 5.836 0.891 17.366 0.0167 -0.2559 -0.2589 + 77THR HG178782 5.803 0.906 17.455 -0.0809 -0.2047 -0.3019 + 77THR CG278783 5.737 0.838 17.152 0.4224 0.3832 -0.3143 + 77THR HG2178784 5.782 0.737 17.163 -0.9750 -0.2652 -0.3741 + 77THR HG2278785 5.800 0.901 17.085 -2.0084 -0.4329 -3.5838 + 77THR HG2378786 5.641 0.823 17.098 1.3198 0.9070 -2.1480 + 77THR C78787 5.597 1.088 17.141 0.3107 0.6646 -0.1706 + 77THR O78788 5.648 1.123 17.038 -0.0068 -0.7051 0.3436 + 78ILE N78789 5.467 1.062 17.159 -0.8202 0.0101 -0.0178 + 78ILE HN78790 5.446 1.024 17.249 2.0302 -3.7660 -0.6865 + 78ILE CA78791 5.368 1.083 17.052 -0.1116 0.7381 -1.5691 + 78ILE HA78792 5.399 1.026 16.965 -1.5136 -3.9310 0.6537 + 78ILE CB78793 5.226 1.026 17.091 -0.0844 -0.2447 0.5425 + 78ILE HB78794 5.213 1.062 17.196 2.8116 -1.5200 1.4550 + 78ILE CG278795 5.112 1.081 17.004 -0.1989 0.0584 0.4058 + 78ILE HG2178796 5.126 1.042 16.901 1.0393 -2.2627 1.3666 + 78ILE HG2278797 5.107 1.192 16.995 0.3337 0.1609 1.2123 + 78ILE HG2378798 5.009 1.055 17.035 -1.0436 2.1031 -0.4908 + 78ILE CG178799 5.231 0.875 17.106 0.3353 0.6714 -0.3659 + 78ILE HG1178800 5.132 0.829 17.125 1.6209 -1.7189 1.2344 + 78ILE HG1278801 5.293 0.851 17.196 1.5663 2.7424 -0.5973 + 78ILE CD78802 5.283 0.804 16.978 -0.3279 -0.3831 -0.1407 + 78ILE HD178803 5.244 0.858 16.889 0.9416 -2.0907 -1.7962 + 78ILE HD278804 5.254 0.698 16.962 -2.3971 -0.3753 2.8042 + 78ILE HD378805 5.391 0.818 16.955 -0.4135 0.4002 -0.1142 + 78ILE C78806 5.358 1.235 17.005 0.2350 0.6839 -0.4386 + 78ILE O78807 5.361 1.265 16.889 0.0488 0.0565 0.6919 + 79LEU N78808 5.355 1.331 17.108 -0.5407 0.8785 -0.3169 + 79LEU HN78809 5.366 1.301 17.202 0.5996 1.9059 -0.0930 + 79LEU CA78810 5.359 1.473 17.082 0.1316 0.1129 -0.2502 + 79LEU HA78811 5.278 1.491 17.013 0.1077 0.9318 -0.0185 + 79LEU CB78812 5.351 1.553 17.207 0.3720 -0.1293 0.2833 + 79LEU HB178813 5.366 1.661 17.186 0.2461 -0.3697 -1.1057 + 79LEU HB278814 5.445 1.545 17.265 0.6498 1.7880 0.1769 + 79LEU CG78815 5.204 1.538 17.283 0.0841 0.2252 0.2979 + 79LEU HG78816 5.204 1.436 17.326 -1.0324 -0.0903 -0.4191 + 79LEU CD178817 5.201 1.637 17.395 0.5149 -0.3987 0.2783 + 79LEU HD1178818 5.228 1.739 17.359 -0.8068 -0.5739 -1.3213 + 79LEU HD1278819 5.276 1.621 17.476 2.5671 1.1623 -1.1877 + 79LEU HD1378820 5.103 1.656 17.442 0.0360 0.5127 -1.0278 + 79LEU CD278821 5.074 1.561 17.195 -0.6811 -0.1255 -0.3359 + 79LEU HD2178822 5.062 1.490 17.111 -0.5907 -0.4247 -0.0945 + 79LEU HD2278823 5.077 1.665 17.155 1.0246 0.5091 1.3189 + 79LEU HD2378824 4.980 1.550 17.254 0.9438 -3.1462 1.9149 + 79LEU C78825 5.477 1.525 16.998 0.3680 -0.6287 -0.7272 + 79LEU O78826 5.460 1.615 16.920 0.0784 0.2398 -0.0508 + 80LEU N78827 5.605 1.476 17.010 0.8671 0.3250 0.1897 + 80LEU HN78828 5.633 1.424 17.090 0.6511 -0.2143 -0.0811 + 80LEU CA78829 5.722 1.505 16.927 0.2469 -0.2178 0.2262 + 80LEU HA78830 5.745 1.610 16.939 0.8541 -0.3881 0.6481 + 80LEU CB78831 5.841 1.427 16.979 0.7416 -0.5551 0.3189 + 80LEU HB178832 5.821 1.318 16.979 -1.5132 -0.3089 -3.0617 + 80LEU HB278833 5.851 1.449 17.087 -0.6336 -1.9213 0.7493 + 80LEU CG78834 5.973 1.455 16.908 0.4143 0.4577 -0.6131 + 80LEU HG78835 5.950 1.526 16.825 -0.9052 0.2591 -0.4425 + 80LEU CD178836 6.061 1.538 17.001 0.1697 0.6836 0.4666 + 80LEU HD1178837 6.002 1.631 17.016 0.3627 0.6050 1.8109 + 80LEU HD1278838 6.156 1.566 16.950 0.5110 0.2673 0.8642 + 80LEU HD1378839 6.092 1.491 17.097 0.9302 0.2879 0.0414 + 80LEU CD278840 6.037 1.333 16.836 -0.2876 -0.5965 -0.0840 + 80LEU HD2178841 6.130 1.361 16.780 -0.0842 -3.2894 -1.2576 + 80LEU HD2278842 5.960 1.291 16.768 -0.1301 -1.3483 0.1954 + 80LEU HD2378843 6.063 1.249 16.904 -1.2607 0.5159 1.6993 + 80LEU C78844 5.690 1.468 16.780 -0.0284 -0.6135 -0.2214 + 80LEU O78845 5.723 1.547 16.689 -0.4583 0.5330 -0.5596 + 81LEU N78846 5.625 1.354 16.756 0.3083 -0.3703 0.5694 + 81LEU HN78847 5.594 1.291 16.827 -2.2356 1.5046 1.2575 + 81LEU CA78848 5.603 1.303 16.620 -0.3864 0.0996 0.2094 + 81LEU HA78849 5.693 1.315 16.561 0.4957 0.3716 1.5566 + 81LEU CB78850 5.570 1.153 16.636 0.5094 0.4326 0.3101 + 81LEU HB178851 5.480 1.145 16.701 -0.1498 2.0934 -0.3273 + 81LEU HB278852 5.641 1.096 16.700 2.2515 -0.2927 -2.1091 + 81LEU CG78853 5.537 1.071 16.511 -0.4424 -0.4329 -0.0651 + 81LEU HG78854 5.460 1.117 16.445 -1.8089 -2.2697 0.1687 + 81LEU CD178855 5.662 1.062 16.427 0.0077 -0.7200 -0.0662 + 81LEU HD1178856 5.653 0.978 16.356 -1.0855 -0.4019 -0.3207 + 81LEU HD1278857 5.758 1.053 16.483 -0.0427 -0.8717 -0.0028 + 81LEU HD1378858 5.658 1.157 16.369 -1.6125 -0.3547 0.5840 + 81LEU CD278859 5.489 0.936 16.547 -0.2596 -0.5903 -0.1579 + 81LEU HD2178860 5.538 0.907 16.642 1.7478 0.3244 -0.8622 + 81LEU HD2278861 5.506 0.866 16.463 -1.1821 -0.4530 -0.4756 + 81LEU HD2378862 5.380 0.945 16.567 -0.1227 -0.1843 0.4254 + 81LEU C78863 5.510 1.383 16.548 0.2476 0.2771 -0.1047 + 81LEU O78864 5.499 1.380 16.422 0.6581 -0.0261 -0.4138 + 82ALA N78865 5.423 1.462 16.617 -0.5785 0.2809 -0.1010 + 82ALA HN78866 5.418 1.464 16.717 0.0333 -1.3627 0.0028 + 82ALA CA78867 5.309 1.529 16.556 0.0164 -0.7586 -0.4604 + 82ALA HA78868 5.268 1.483 16.468 0.2399 -1.9828 0.0604 + 82ALA CB78869 5.196 1.537 16.662 0.5095 -0.0713 -0.0218 + 82ALA HB178870 5.232 1.580 16.758 -0.4683 1.4577 -0.3068 + 82ALA HB278871 5.151 1.436 16.677 0.7660 -0.5110 -1.9474 + 82ALA HB378872 5.109 1.601 16.635 0.1196 0.2228 1.7924 + 82ALA C78873 5.348 1.670 16.523 0.4236 -0.2797 0.0274 + 82ALA O78874 5.277 1.748 16.455 0.0130 -0.4784 -0.1397 + 83THR N78875 5.468 1.715 16.569 -0.2907 0.3327 0.3107 + 83THR HN78876 5.508 1.658 16.641 -3.1773 -0.7191 1.2218 + 83THR CA78877 5.526 1.848 16.529 -0.3931 -0.8227 0.1652 + 83THR HA78878 5.459 1.889 16.455 -0.6360 -0.7997 0.3956 + 83THR CB78879 5.536 1.947 16.648 0.3949 0.1670 0.2369 + 83THR HB78880 5.434 1.973 16.685 0.3925 0.4673 0.0253 + 83THR OG178881 5.598 2.066 16.616 0.3328 0.1486 -0.2507 + 83THR HG178882 5.626 2.099 16.702 0.4540 -1.2405 0.2671 + 83THR CG278883 5.616 1.886 16.758 -0.1263 -0.3314 -0.0866 + 83THR HG2178884 5.581 1.783 16.782 -0.0458 0.1158 2.1267 + 83THR HG2278885 5.616 1.947 16.851 -1.5019 1.4824 -1.2083 + 83THR HG2378886 5.720 1.877 16.721 -0.3098 -1.1610 -0.4394 + 83THR C78887 5.665 1.831 16.462 -0.2242 -0.2786 0.9920 + 83THR O78888 5.729 1.924 16.415 -0.1700 0.1476 -0.4895 + 84PHE N78889 5.703 1.708 16.440 0.8559 0.0409 0.2278 + 84PHE HN78890 5.647 1.630 16.466 0.2104 0.2562 -0.4502 + 84PHE CA78891 5.815 1.678 16.358 -0.1211 -0.0725 1.0347 + 84PHE HA78892 5.897 1.729 16.407 1.1414 -0.9580 -0.0616 + 84PHE CB78893 5.851 1.525 16.376 0.0481 0.6147 0.1185 + 84PHE HB178894 5.759 1.463 16.380 0.2421 0.1717 -1.4904 + 84PHE HB278895 5.906 1.519 16.472 -0.7686 1.0056 0.6326 + 84PHE CG78896 5.942 1.462 16.281 1.0626 -0.3646 -0.6224 + 84PHE CD178897 6.061 1.516 16.231 0.3008 -0.2378 0.1310 + 84PHE HD178898 6.071 1.622 16.252 -0.4549 -0.1490 0.0546 + 84PHE CE178899 6.141 1.453 16.135 -0.2236 -0.4171 -0.4477 + 84PHE HE178900 6.214 1.521 16.093 -0.8086 1.9777 2.1846 + 84PHE CZ78901 6.106 1.324 16.091 -0.7867 -0.5140 -1.1282 + 84PHE HZ78902 6.171 1.269 16.025 0.8004 -0.7337 0.5134 + 84PHE CD278903 5.912 1.325 16.249 -0.0479 0.0624 -0.7499 + 84PHE HD278904 5.822 1.278 16.285 -0.3607 0.5125 -0.9447 + 84PHE CE278905 6.001 1.257 16.158 0.8247 -0.3531 -0.2825 + 84PHE HE278906 5.982 1.154 16.130 -1.1612 -0.1601 0.2097 + 84PHE C78907 5.810 1.738 16.211 -0.8568 0.4399 0.7655 + 84PHE O78908 5.904 1.818 16.186 0.8983 -0.0314 0.2121 + 85PRO N78909 5.725 1.720 16.117 -0.3044 -0.7363 1.1907 + 85PRO CD78910 5.625 1.614 16.121 0.5774 0.3161 0.1046 + 85PRO HD178911 5.564 1.624 16.213 1.0977 -0.9442 0.6011 + 85PRO HD278912 5.686 1.522 16.130 1.9232 1.3324 1.9501 + 85PRO CA78913 5.737 1.777 15.977 -0.1414 0.1591 0.0346 + 85PRO HA78914 5.839 1.765 15.944 0.0665 0.2815 0.6221 + 85PRO CB78915 5.634 1.693 15.895 0.3243 -0.4093 0.4890 + 85PRO HB178916 5.685 1.613 15.837 2.2035 0.2146 1.2216 + 85PRO HB278917 5.588 1.755 15.814 1.1466 -0.5759 -0.1128 + 85PRO CG78918 5.544 1.621 15.995 0.2297 0.3740 0.1072 + 85PRO HG178919 5.470 1.702 16.015 -0.6138 -0.0858 -1.0503 + 85PRO HG278920 5.491 1.531 15.958 1.1055 -1.5594 3.1962 + 85PRO C78921 5.713 1.927 15.983 0.6490 -0.4008 0.1058 + 85PRO O78922 5.727 1.992 15.874 -0.1824 -0.4898 -0.1480 + 86ILE N78923 5.675 1.995 16.094 1.0409 -0.8906 0.0502 + 86ILE HN78924 5.660 1.953 16.183 -1.8864 -1.7637 -0.7707 + 86ILE CA78925 5.645 2.134 16.100 0.5944 -0.4003 0.0548 + 86ILE HA78926 5.617 2.174 16.003 -0.5396 1.5649 1.1069 + 86ILE CB78927 5.528 2.140 16.206 -0.0001 0.1466 0.0971 + 86ILE HB78928 5.569 2.099 16.301 1.3520 -0.0182 -0.5379 + 86ILE CG278929 5.471 2.286 16.227 0.0228 0.2704 0.2780 + 86ILE HG2178930 5.385 2.280 16.297 -0.4198 1.7475 -0.1010 + 86ILE HG2278931 5.444 2.324 16.126 -1.5677 0.9213 0.9129 + 86ILE HG2378932 5.533 2.355 16.288 -0.8045 -0.5477 2.1589 + 86ILE CG178933 5.406 2.047 16.168 0.1412 0.0202 0.2219 + 86ILE HG1178934 5.326 2.036 16.245 1.0724 2.3213 1.6204 + 86ILE HG1278935 5.433 1.940 16.155 -3.0068 -0.5718 -3.0093 + 86ILE CD78936 5.341 2.081 16.028 0.2186 -0.7137 -0.0164 + 86ILE HD178937 5.254 2.013 16.012 -0.2810 -0.2902 0.8850 + 86ILE HD278938 5.415 2.067 15.946 -0.7312 1.2017 -1.2728 + 86ILE HD378939 5.307 2.186 16.013 0.0694 -0.8850 -0.9425 + 86ILE C78940 5.768 2.196 16.163 -0.0434 -0.5996 -0.0629 + 86ILE O78941 5.792 2.310 16.205 0.4034 -0.3774 0.2266 + 87SER N78942 5.873 2.114 16.179 0.5312 0.5196 -1.2285 + 87SER HN78943 5.864 2.020 16.147 0.9288 -0.3630 1.0525 + 87SER CA78944 6.015 2.147 16.220 0.1871 0.4782 0.2708 + 87SER HA78945 6.052 2.045 16.224 -0.6084 0.1284 -0.8247 + 87SER CB78946 6.093 2.232 16.117 0.1059 -0.0835 -0.1726 + 87SER HB178947 6.196 2.256 16.150 0.9558 2.1558 -3.8608 + 87SER HB278948 6.047 2.326 16.080 -0.6162 -1.1650 -2.1956 + 87SER OG78949 6.102 2.162 15.992 0.1048 0.0330 -0.2067 + 87SER HG178950 6.028 2.176 15.933 -0.7094 0.0865 0.7910 + 87SER C78951 6.025 2.187 16.360 -0.1020 -0.4214 0.0269 + 87SER O78952 6.113 2.261 16.401 -0.9664 0.1920 -0.2959 + 88GLY N78953 5.922 2.147 16.435 0.6412 -0.0434 0.4441 + 88GLY HN78954 5.846 2.098 16.394 1.8609 0.3332 -2.4619 + 88GLY CA78955 5.935 2.166 16.581 -0.0769 -0.7110 0.7298 + 88GLY HA178956 5.836 2.168 16.623 -0.4514 0.4360 -0.1485 + 88GLY HA278957 5.985 2.258 16.610 0.1021 -0.5416 -0.0899 + 88GLY C78958 5.996 2.053 16.656 0.1193 -0.3117 -0.3271 + 88GLY O78959 6.078 1.972 16.612 -0.1729 -0.1805 0.3275 + 89GLY N78960 5.941 2.032 16.773 -0.1874 -0.1115 -0.3222 + 89GLY HN78961 5.869 2.087 16.814 1.7460 2.0690 0.3310 + 89GLY CA78962 5.975 1.913 16.860 0.2103 0.4534 0.0321 + 89GLY HA178963 5.995 1.819 16.811 -0.8731 1.5663 -2.7990 + 89GLY HA278964 5.900 1.910 16.938 0.1334 -0.6029 -0.0717 + 89GLY C78965 6.103 1.945 16.938 -0.9339 -0.1343 -0.4482 + 89GLY O78966 6.177 1.852 16.980 0.1016 -0.1503 -0.6735 + 90HSD N78967 6.123 2.072 16.965 0.2432 1.1561 0.1813 + 90HSD HN78968 6.050 2.135 16.942 -1.9537 -1.3005 0.0346 + 90HSD CA78969 6.229 2.113 17.051 0.1250 -0.4826 0.7766 + 90HSD HA78970 6.320 2.077 17.005 -0.4640 -0.4412 -0.4679 + 90HSD CB78971 6.231 2.269 17.051 -0.3155 -0.4923 0.1247 + 90HSD HB178972 6.313 2.305 17.117 0.5348 -2.8251 0.4365 + 90HSD HB278973 6.134 2.300 17.094 -0.2787 -0.1118 -0.0600 + 90HSD ND178974 6.142 2.353 16.833 0.2946 -0.4636 0.3768 + 90HSD HD178975 6.047 2.335 16.857 0.1594 0.8132 0.8749 + 90HSD CG78976 6.248 2.332 16.918 0.0199 -0.5091 -0.4416 + 90HSD CE178977 6.190 2.415 16.721 0.6917 0.3432 -0.1950 + 90HSD HE178978 6.131 2.464 16.644 -0.8720 2.2062 2.0268 + 90HSD NE278979 6.316 2.439 16.731 -0.3371 0.2411 -0.1277 + 90HSD CD278980 6.358 2.388 16.852 0.0859 0.7763 -0.9261 + 90HSD HD278981 6.464 2.387 16.874 -0.0436 2.3785 -0.1043 + 90HSD C78982 6.223 2.069 17.199 0.5950 0.0512 0.3709 + 90HSD O78983 6.330 2.032 17.240 0.0565 0.3595 -0.0749 + 91ILE N78984 6.105 2.075 17.260 -0.1386 -0.1208 0.0966 + 91ILE HN78985 6.025 2.114 17.215 -0.3574 -0.2307 0.3918 + 91ILE CA78986 6.070 2.012 17.388 0.3232 0.2981 0.2244 + 91ILE HA78987 5.963 2.016 17.380 0.2398 -0.2381 0.9692 + 91ILE CB78988 6.123 1.865 17.402 -0.0359 -1.3067 -0.1778 + 91ILE HB78989 6.226 1.862 17.362 0.5516 1.1379 0.9944 + 91ILE CG278990 6.114 1.812 17.541 -0.1619 0.4087 -0.6420 + 91ILE HG2178991 6.120 1.701 17.542 0.3979 0.4350 -0.8252 + 91ILE HG2278992 6.020 1.835 17.595 0.5170 0.5040 0.5224 + 91ILE HG2378993 6.200 1.850 17.599 -2.6505 -0.3550 4.0632 + 91ILE CG178994 6.049 1.762 17.313 0.1159 -0.1645 0.9254 + 91ILE HG1178995 6.065 1.654 17.333 -1.7764 -0.7563 -0.4813 + 91ILE HG1278996 6.088 1.769 17.210 -0.7806 -0.5841 0.5438 + 91ILE CD78997 5.897 1.769 17.310 0.0711 0.1401 -0.1783 + 91ILE HD178998 5.852 1.683 17.257 -0.0480 1.4265 -2.2823 + 91ILE HD278999 5.857 1.851 17.247 0.4962 -0.2920 -1.0387 + 91ILE HD379000 5.861 1.762 17.415 0.8763 -1.5051 0.0389 + 91ILE C79001 6.109 2.097 17.515 0.6748 -0.3492 -0.1048 + 91ILE O79002 6.032 2.122 17.598 0.0680 -0.2271 -0.6413 + 92ASN N79003 6.230 2.160 17.519 0.0335 -0.0205 -0.4559 + 92ASN HN79004 6.301 2.164 17.449 1.2365 -1.3307 0.6127 + 92ASN CA79005 6.276 2.208 17.641 -0.3136 -0.4137 0.2088 + 92ASN HA79006 6.193 2.254 17.692 -0.7662 -0.2231 -0.6999 + 92ASN CB79007 6.327 2.099 17.746 -0.5802 -0.3682 0.2629 + 92ASN HB179008 6.399 2.023 17.707 0.5065 -0.6493 2.6492 + 92ASN HB279009 6.238 2.040 17.776 -2.2561 1.6476 -0.5417 + 92ASN CG79010 6.406 2.148 17.866 -0.2793 -0.4151 0.1936 + 92ASN OD179011 6.429 2.262 17.898 0.0579 -0.6479 -0.0344 + 92ASN ND279012 6.450 2.045 17.941 -0.0932 -0.7485 -0.1581 + 92ASN HD2179013 6.514 2.078 18.010 -1.1876 -1.7871 1.4173 + 92ASN HD2279014 6.456 1.952 17.905 2.1181 -0.7718 0.1266 + 92ASN C79015 6.369 2.325 17.610 0.1393 -0.2176 -0.0652 + 92ASN O79016 6.454 2.313 17.519 0.2676 -0.2919 -0.1451 + 93PRO N79017 6.358 2.448 17.673 -0.3040 -0.5504 -0.1995 + 93PRO CD79018 6.247 2.476 17.767 0.0133 -0.1102 0.0017 + 93PRO HD179019 6.272 2.436 17.868 0.2068 1.7525 0.7248 + 93PRO HD279020 6.150 2.455 17.718 -0.0128 3.2210 -1.6903 + 93PRO CA79021 6.445 2.567 17.656 -0.4862 -0.4515 0.3584 + 93PRO HA79022 6.426 2.613 17.560 2.2746 0.8756 0.3586 + 93PRO CB79023 6.405 2.646 17.770 -0.0312 -0.4143 -0.2012 + 93PRO HB179024 6.433 2.753 17.761 -1.0608 0.0590 1.6408 + 93PRO HB279025 6.457 2.606 17.859 0.5421 2.3443 0.8167 + 93PRO CG79026 6.255 2.635 17.778 -0.0852 -0.3993 0.1282 + 93PRO HG179027 6.213 2.671 17.875 1.3519 -1.6493 1.2683 + 93PRO HG279028 6.205 2.684 17.692 -1.1675 -3.1679 -0.9293 + 93PRO C79029 6.593 2.535 17.644 0.0625 -0.3284 -0.2877 + 93PRO O79030 6.658 2.603 17.566 0.1822 -0.6201 0.1520 + 94ILE N79031 6.648 2.437 17.726 -0.1921 0.5377 -1.0848 + 94ILE HN79032 6.596 2.393 17.799 2.1552 -0.3081 0.1867 + 94ILE CA79033 6.784 2.389 17.715 -0.5483 -0.6789 0.4091 + 94ILE HA79034 6.848 2.476 17.723 -1.4023 0.2457 -1.8697 + 94ILE CB79035 6.809 2.287 17.829 -0.8756 0.6806 -0.0638 + 94ILE HB79036 6.772 2.344 17.917 0.8421 0.4685 0.8367 + 94ILE CG279037 6.735 2.153 17.808 -0.5970 -0.2060 0.7101 + 94ILE HG2179038 6.778 2.104 17.718 0.6763 1.6777 0.2345 + 94ILE HG2279039 6.629 2.178 17.788 -0.4237 0.4224 0.5592 + 94ILE HG2379040 6.741 2.087 17.897 -0.3922 -2.4319 -0.8709 + 94ILE CG179041 6.961 2.256 17.848 -0.4987 0.1077 -0.2708 + 94ILE HG1179042 7.022 2.349 17.845 2.9420 -1.7667 2.7882 + 94ILE HG1279043 6.994 2.209 17.753 -2.1673 -0.7430 -0.4630 + 94ILE CD79044 7.020 2.174 17.967 0.0730 0.0808 0.5030 + 94ILE HD179045 7.036 2.230 18.061 0.6312 2.5091 -0.9435 + 94ILE HD279046 7.128 2.160 17.947 0.3098 3.3825 -1.3437 + 94ILE HD379047 6.966 2.079 17.985 -1.0846 0.4597 -0.7231 + 94ILE C79048 6.819 2.339 17.578 0.4961 -0.3162 -0.0622 + 94ILE O79049 6.925 2.367 17.532 -0.5038 -0.1465 -0.1700 + 95ILE N79050 6.733 2.256 17.519 0.3414 0.0712 -0.2319 + 95ILE HN79051 6.644 2.235 17.557 -0.4141 3.7956 0.3901 + 95ILE CA79052 6.748 2.198 17.388 -0.1285 -0.1813 1.4540 + 95ILE HA79053 6.845 2.152 17.380 0.0583 0.0776 2.1644 + 95ILE CB79054 6.647 2.085 17.370 0.4712 0.9672 0.1754 + 95ILE HB79055 6.543 2.119 17.387 0.1833 0.8146 -1.2226 + 95ILE CG279056 6.670 2.033 17.221 -0.0986 0.9786 1.0250 + 95ILE HG2179057 6.775 2.011 17.194 -0.5086 2.5505 -2.3559 + 95ILE HG2279058 6.631 2.113 17.154 0.9516 1.8969 1.4663 + 95ILE HG2379059 6.608 1.944 17.199 -0.6210 1.6834 -0.4636 + 95ILE CG179060 6.668 1.967 17.473 -0.0540 0.8154 0.0553 + 95ILE HG1179061 6.637 2.010 17.571 0.4779 0.9189 0.1808 + 95ILE HG1279062 6.776 1.941 17.473 0.3108 2.2314 -0.0747 + 95ILE CD79063 6.576 1.848 17.450 0.2476 0.7781 -0.5039 + 95ILE HD179064 6.470 1.883 17.448 0.2115 0.6654 -1.7770 + 95ILE HD279065 6.593 1.786 17.540 -1.3069 1.5595 0.3633 + 95ILE HD379066 6.594 1.786 17.359 0.9749 1.1572 -0.6204 + 95ILE C79067 6.734 2.314 17.284 -0.2640 0.2989 0.3723 + 95ILE O79068 6.818 2.327 17.200 -0.0784 0.0625 0.4636 + 96THR N79069 6.635 2.397 17.297 -0.0091 -0.1071 0.5460 + 96THR HN79070 6.558 2.374 17.356 -0.5427 -1.0337 -0.4827 + 96THR CA79071 6.607 2.512 17.210 0.4202 -0.3949 -0.1508 + 96THR HA79072 6.585 2.477 17.110 -0.7705 1.8311 -0.7413 + 96THR CB79073 6.485 2.589 17.250 0.3170 0.4192 -0.3293 + 96THR HB79074 6.515 2.659 17.331 0.2396 1.6213 -1.3093 + 96THR OG179075 6.370 2.513 17.291 0.5518 -0.1033 -0.1480 + 96THR HG179076 6.308 2.566 17.342 2.4743 2.5175 -0.3557 + 96THR CG279077 6.437 2.684 17.139 0.2167 0.0178 -0.4243 + 96THR HG2179078 6.385 2.627 17.059 0.3487 -1.9032 0.7855 + 96THR HG2279079 6.511 2.755 17.097 0.0049 0.8742 0.5876 + 96THR HG2379080 6.356 2.750 17.179 1.0170 2.2974 -2.3575 + 96THR C79081 6.717 2.611 17.200 -0.9564 -0.2581 -0.3834 + 96THR O79082 6.758 2.646 17.092 0.8887 -0.5166 0.0007 + 97PHE N79083 6.768 2.656 17.319 0.1695 -0.2294 0.1716 + 97PHE HN79084 6.728 2.634 17.408 -1.0130 -0.1025 -0.2996 + 97PHE CA79085 6.886 2.735 17.323 -0.3075 0.2512 1.1883 + 97PHE HA79086 6.856 2.822 17.265 -1.9261 -0.6023 0.6613 + 97PHE CB79087 6.889 2.786 17.476 -0.1701 -0.6434 0.0448 + 97PHE HB179088 6.917 2.710 17.552 0.2472 0.4613 1.0218 + 97PHE HB279089 6.796 2.837 17.507 0.5551 0.4509 0.4901 + 97PHE CG79090 6.995 2.898 17.485 0.3425 0.0502 -0.9198 + 97PHE CD179091 6.980 3.016 17.417 -0.1249 -0.2649 0.8380 + 97PHE HD179092 6.910 3.031 17.336 -1.9366 -0.7432 2.2676 + 97PHE CE179093 7.065 3.122 17.448 0.7111 0.4677 -0.1576 + 97PHE HE179094 7.069 3.216 17.394 3.9745 -0.2931 -1.4248 + 97PHE CZ79095 7.164 3.108 17.539 -0.3973 0.0478 0.9421 + 97PHE HZ79096 7.232 3.191 17.547 0.7887 -0.9680 1.8761 + 97PHE CD279097 7.088 2.890 17.589 -0.0451 0.1583 0.1998 + 97PHE HD279098 7.093 2.798 17.646 0.3722 0.2781 0.3559 + 97PHE CE279099 7.170 3.000 17.620 0.4027 -0.5478 0.0072 + 97PHE HE279100 7.237 3.000 17.705 -0.7142 0.0571 0.8967 + 97PHE C79101 7.017 2.672 17.276 -0.1229 -0.4441 0.5937 + 97PHE O79102 7.101 2.736 17.214 -0.3145 0.5871 0.3293 + 98ALA N79103 7.037 2.539 17.298 -0.2377 -0.4945 -0.1663 + 98ALA HN79104 6.981 2.487 17.362 -1.2253 -0.0576 -0.6449 + 98ALA CA79105 7.160 2.478 17.247 -0.1077 -0.0408 -0.3297 + 98ALA HA79106 7.246 2.540 17.267 1.8016 -1.8147 -2.4467 + 98ALA CB79107 7.162 2.340 17.318 -0.1917 -0.2370 -0.6855 + 98ALA HB179108 7.062 2.293 17.315 0.3134 -1.8513 2.8728 + 98ALA HB279109 7.179 2.352 17.427 1.1319 0.8685 -0.9773 + 98ALA HB379110 7.247 2.279 17.279 0.8822 1.7615 -1.6496 + 98ALA C79111 7.152 2.459 17.094 -0.4171 -0.5294 0.5783 + 98ALA O79112 7.251 2.464 17.020 0.4011 0.0418 -0.3166 + 99ALA N79113 7.024 2.443 17.043 -0.1145 0.5378 0.2654 + 99ALA HN79114 6.953 2.413 17.106 1.2712 -2.7235 0.4892 + 99ALA CA79115 7.005 2.439 16.898 0.6896 -0.2100 -0.5160 + 99ALA HA79116 7.063 2.359 16.854 0.8323 0.0499 -0.8038 + 99ALA CB79117 6.858 2.400 16.868 -0.4022 0.2130 -0.4885 + 99ALA HB179118 6.840 2.411 16.759 -1.3762 1.5277 -0.2271 + 99ALA HB279119 6.783 2.466 16.917 0.4131 0.9362 -0.1946 + 99ALA HB379120 6.841 2.292 16.886 -0.9893 0.4106 0.2141 + 99ALA C79121 7.038 2.577 16.834 -0.2049 -0.4792 -0.8731 + 99ALA O79122 7.102 2.588 16.725 -0.1617 0.5669 -0.3585 + 100PHE N79123 7.000 2.686 16.908 0.0072 0.4217 -0.0617 + 100PHE HN79124 6.944 2.664 16.987 -0.4680 -3.6730 -1.3259 + 100PHE CA79125 7.030 2.823 16.869 0.1855 -0.2512 0.2292 + 100PHE HA79126 6.982 2.846 16.774 -0.8655 0.8457 0.9899 + 100PHE CB79127 6.959 2.917 16.964 -0.2187 0.4234 0.1017 + 100PHE HB179128 6.956 2.867 17.064 -1.3635 1.3908 0.5721 + 100PHE HB279129 6.852 2.923 16.938 0.0887 0.9906 -1.0487 + 100PHE CG79130 7.019 3.054 16.967 -0.5641 0.3962 1.1838 + 100PHE CD179131 7.012 3.138 16.857 -0.9936 0.0294 -0.0423 + 100PHE HD179132 6.957 3.105 16.770 0.1054 -2.4767 0.1267 + 100PHE CE179133 7.055 3.272 16.868 -0.8626 -0.3611 -0.2631 + 100PHE HE179134 7.053 3.340 16.784 1.9903 0.9897 0.6515 + 100PHE CZ79135 7.122 3.318 16.981 -0.1379 -0.6131 -0.5206 + 100PHE HZ79136 7.176 3.412 16.982 -2.6246 0.9602 1.5958 + 100PHE CD279137 7.092 3.096 17.078 0.6261 -0.6414 -1.0787 + 100PHE HD279138 7.119 3.031 17.160 1.8267 0.3321 -0.6483 + 100PHE CE279139 7.144 3.224 17.088 0.1117 -0.3651 0.1685 + 100PHE HE279140 7.206 3.253 17.171 -0.1806 -0.5281 0.4493 + 100PHE C79141 7.174 2.846 16.858 -0.2524 0.3495 0.3828 + 100PHE O79142 7.226 2.894 16.756 -0.2398 0.2543 -0.1043 + 101LEU N79143 7.261 2.797 16.949 -0.1478 0.2330 0.0626 + 101LEU HN79144 7.230 2.751 17.032 -0.1316 1.4160 0.7471 + 101LEU CA79145 7.406 2.823 16.959 0.4916 0.5883 -0.4376 + 101LEU HA79146 7.432 2.924 16.935 0.0230 0.4224 -1.7112 + 101LEU CB79147 7.462 2.807 17.104 0.5193 -0.2924 0.5855 + 101LEU HB179148 7.571 2.822 17.116 0.9046 -1.2265 -1.2451 + 101LEU HB279149 7.450 2.700 17.132 -1.3549 0.2604 2.0453 + 101LEU CG79150 7.384 2.889 17.209 -0.5303 0.3639 -0.8674 + 101LEU HG79151 7.279 2.896 17.173 -0.7831 0.6054 -0.0955 + 101LEU CD179152 7.388 2.823 17.344 0.6800 0.7212 -0.4699 + 101LEU HD1179153 7.319 2.736 17.346 1.3679 0.1725 -0.5464 + 101LEU HD1279154 7.354 2.892 17.425 0.4575 -1.9105 1.8150 + 101LEU HD1379155 7.488 2.777 17.358 -0.0044 -0.2463 1.5627 + 101LEU CD279156 7.433 3.028 17.236 -0.3295 -0.4775 0.0401 + 101LEU HD2179157 7.377 3.074 17.320 -0.7245 0.2852 -0.6317 + 101LEU HD2279158 7.399 3.089 17.150 -1.2688 -0.0136 0.7132 + 101LEU HD2379159 7.544 3.024 17.244 -0.4274 -0.5103 1.9931 + 101LEU C79160 7.485 2.733 16.868 0.5196 0.3957 0.8828 + 101LEU O79161 7.596 2.766 16.832 -0.2105 0.0249 0.3102 + 102THR N79162 7.428 2.616 16.835 0.0909 0.0733 0.1817 + 102THR HN79163 7.341 2.595 16.878 0.2913 0.9756 1.0740 + 102THR CA79164 7.495 2.524 16.740 -0.1272 -0.4609 -0.1057 + 102THR HA79165 7.599 2.550 16.745 -0.7139 1.8350 1.8550 + 102THR CB79166 7.479 2.370 16.761 -0.0324 0.5689 -0.0378 + 102THR HB79167 7.507 2.309 16.672 -0.7920 -2.5450 1.7190 + 102THR OG179168 7.343 2.333 16.784 0.1183 0.0693 -0.7507 + 102THR HG179169 7.315 2.389 16.858 -0.3248 -0.2015 -0.7149 + 102THR CG279170 7.563 2.330 16.885 0.2105 0.1966 0.3796 + 102THR HG2179171 7.511 2.371 16.974 -0.8726 -1.5433 0.6088 + 102THR HG2279172 7.668 2.363 16.869 0.8022 -1.9356 -0.4826 + 102THR HG2379173 7.559 2.219 16.885 1.1029 0.1498 1.2060 + 102THR C79174 7.452 2.550 16.603 -0.1218 -0.1117 0.2511 + 102THR O79175 7.491 2.484 16.510 0.2520 0.0412 0.4202 + 103GLY N79176 7.364 2.659 16.584 -0.0362 0.3680 0.1357 + 103GLY HN79177 7.323 2.687 16.671 -1.3712 -2.3695 0.4718 + 103GLY CA79178 7.334 2.734 16.455 -0.4510 -0.5157 0.2089 + 103GLY HA179179 7.420 2.730 16.390 0.4821 -2.2342 1.4427 + 103GLY HA279180 7.313 2.834 16.489 1.8519 -0.4802 1.7388 + 103GLY C79181 7.218 2.684 16.381 -0.0973 1.1175 -0.1533 + 103GLY O79182 7.188 2.716 16.266 0.0749 -0.2190 0.1768 + 104LEU N79183 7.137 2.602 16.444 -0.1398 -0.4574 -0.6609 + 104LEU HN79184 7.153 2.583 16.540 -1.3310 -0.0045 -0.3485 + 104LEU CA79185 7.022 2.542 16.379 0.7869 0.9339 0.3302 + 104LEU HA79186 7.045 2.521 16.276 0.3013 -2.1235 0.7361 + 104LEU CB79187 6.997 2.404 16.439 -0.2653 0.1481 -0.4678 + 104LEU HB179188 6.890 2.377 16.427 -1.0181 0.5725 3.8060 + 104LEU HB279189 7.012 2.409 16.549 -1.9831 -0.0555 -0.1996 + 104LEU CG79190 7.076 2.290 16.382 0.6053 -0.0550 -0.7949 + 104LEU HG79191 7.050 2.289 16.274 -0.7813 -0.7588 -0.4857 + 104LEU CD179192 7.224 2.309 16.382 -0.3203 0.3216 -0.4482 + 104LEU HD1179193 7.265 2.389 16.317 0.4699 0.7225 0.5169 + 104LEU HD1279194 7.276 2.214 16.360 -0.7724 0.0818 -0.4987 + 104LEU HD1379195 7.248 2.348 16.484 2.6551 1.3755 -1.4535 + 104LEU CD279196 7.026 2.159 16.459 0.2158 -0.7636 0.4136 + 104LEU HD2179197 7.060 2.078 16.390 -0.4097 -0.0412 -0.7733 + 104LEU HD2279198 6.916 2.148 16.460 0.0980 -0.8474 -2.9660 + 104LEU HD2379199 7.070 2.154 16.561 -1.5297 -0.4161 1.2190 + 104LEU C79200 6.889 2.619 16.377 -0.5209 -0.3308 0.4085 + 104LEU O79201 6.808 2.597 16.291 -0.4144 0.3473 0.3947 + 105ILE N79202 6.873 2.731 16.454 -0.1816 0.6315 0.4434 + 105ILE HN79203 6.945 2.769 16.511 -1.2347 0.4172 1.9934 + 105ILE CA79204 6.756 2.814 16.458 0.9457 -0.3227 0.3856 + 105ILE HA79205 6.704 2.802 16.364 -0.4660 0.1973 1.0692 + 105ILE CB79206 6.658 2.777 16.572 0.3608 -0.0218 0.4602 + 105ILE HB79207 6.576 2.852 16.573 -0.5539 -0.9995 1.5812 + 105ILE CG279208 6.593 2.639 16.545 -0.3616 -0.6011 0.6284 + 105ILE HG2179209 6.520 2.621 16.628 -0.8999 3.1835 1.1243 + 105ILE HG2279210 6.669 2.558 16.544 -1.4985 -1.8108 -3.0770 + 105ILE HG2379211 6.544 2.653 16.446 0.8619 -0.9312 -0.0423 + 105ILE CG179212 6.729 2.766 16.703 0.0075 -0.2979 -0.1449 + 105ILE HG1179213 6.792 2.856 16.720 -2.5729 1.3514 1.4859 + 105ILE HG1279214 6.795 2.678 16.718 0.6641 0.1260 -0.5072 + 105ILE CD79215 6.627 2.767 16.816 -0.4748 0.0955 -0.7202 + 105ILE HD179216 6.532 2.813 16.781 0.8152 2.6179 -1.1600 + 105ILE HD279217 6.670 2.819 16.905 -1.3611 0.0714 -0.2646 + 105ILE HD379218 6.618 2.662 16.849 2.5549 -0.1342 -0.3216 + 105ILE C79219 6.791 2.965 16.479 0.0669 -0.0512 -0.5982 + 105ILE O79220 6.885 3.001 16.551 0.4932 0.3633 0.3374 + 106SER N79221 6.714 3.050 16.413 -0.1340 -0.1407 0.3168 + 106SER HN79222 6.647 3.013 16.349 0.9793 1.2776 -1.7930 + 106SER CA79223 6.737 3.193 16.418 0.2730 -0.0585 0.7733 + 106SER HA79224 6.842 3.217 16.408 -0.2529 1.9214 -0.6341 + 106SER CB79225 6.666 3.255 16.293 -0.0771 -0.6209 -0.1446 + 106SER HB179226 6.557 3.237 16.303 -0.6742 0.7178 -3.1037 + 106SER HB279227 6.706 3.192 16.210 -0.4471 -0.6553 -0.2995 + 106SER OG79228 6.704 3.393 16.280 -0.2139 -0.1534 -0.9207 + 106SER HG179229 6.793 3.390 16.242 0.2554 -2.7894 0.1354 + 106SER C79230 6.689 3.259 16.549 -0.6088 -0.2045 -0.1567 + 106SER O79231 6.601 3.213 16.619 -0.2087 -0.3606 -0.3468 + 107LEU N79232 6.754 3.373 16.584 0.2756 0.0796 -0.3575 + 107LEU HN79233 6.828 3.410 16.528 1.1034 -0.4889 0.3104 + 107LEU CA79234 6.723 3.444 16.707 0.6071 -0.5124 -0.6555 + 107LEU HA79235 6.739 3.378 16.791 -1.5147 1.0761 1.1210 + 107LEU CB79236 6.812 3.571 16.732 0.0100 -0.1042 -0.9817 + 107LEU HB179237 6.793 3.653 16.659 0.1528 0.3033 -0.5638 + 107LEU HB279238 6.917 3.541 16.709 0.7867 1.7706 -0.1021 + 107LEU CG79239 6.806 3.648 16.870 0.1966 -0.1928 0.0289 + 107LEU HG79240 6.702 3.688 16.869 -0.7174 -2.4390 0.5030 + 107LEU CD179241 6.822 3.552 16.989 0.6087 0.7235 -0.4970 + 107LEU HD1179242 6.758 3.461 16.991 3.2300 -1.2424 1.9594 + 107LEU HD1279243 6.823 3.623 17.074 1.5006 0.4803 -0.2932 + 107LEU HD1379244 6.925 3.513 17.002 0.0791 -0.4935 0.2265 + 107LEU CD279245 6.891 3.772 16.901 -0.2660 0.3459 -0.5709 + 107LEU HD2179246 6.888 3.840 16.813 -1.2326 -2.4919 -2.8977 + 107LEU HD2279247 6.993 3.730 16.919 -0.3798 0.5684 0.6524 + 107LEU HD2379248 6.859 3.823 16.994 0.7632 1.4619 -0.7858 + 107LEU C79249 6.579 3.485 16.735 -0.0705 0.0807 -0.5975 + 107LEU O79250 6.528 3.471 16.849 -0.0353 0.2881 0.0126 + 108SER N79251 6.509 3.537 16.629 0.2342 -0.1742 -0.3936 + 108SER HN79252 6.553 3.541 16.539 -0.5058 -1.0956 -0.8163 + 108SER CA79253 6.358 3.560 16.641 0.3081 -0.3514 -0.3141 + 108SER HA79254 6.342 3.615 16.733 0.0533 0.2433 -0.7046 + 108SER CB79255 6.291 3.635 16.528 -0.4990 0.2940 0.6773 + 108SER HB179256 6.330 3.739 16.515 1.8501 -0.6319 -0.1254 + 108SER HB279257 6.180 3.641 16.531 -0.5333 0.2263 -0.2394 + 108SER OG79258 6.321 3.581 16.402 -0.6362 0.5436 -0.1077 + 108SER HG179259 6.270 3.628 16.336 -1.5258 -0.2161 0.0043 + 108SER C79260 6.281 3.439 16.668 0.9844 -0.1476 -0.4459 + 108SER O79261 6.178 3.446 16.743 0.4651 0.0805 -0.1727 + 109LYS N79262 6.317 3.328 16.608 -0.4791 0.2989 -0.1336 + 109LYS HN79263 6.385 3.342 16.536 1.0303 0.3031 1.2347 + 109LYS CA79264 6.266 3.189 16.617 0.3718 0.2171 0.0724 + 109LYS HA79265 6.159 3.195 16.607 0.4936 0.0077 -1.6802 + 109LYS CB79266 6.308 3.099 16.498 -0.2169 -0.1332 -0.3607 + 109LYS HB179267 6.290 3.000 16.546 0.5006 0.6804 1.6986 + 109LYS HB279268 6.417 3.099 16.475 -0.1817 -1.5757 -0.3136 + 109LYS CG79269 6.218 3.114 16.366 -0.9988 -0.0462 -0.8533 + 109LYS HG179270 6.115 3.115 16.409 0.1539 -0.0957 2.1843 + 109LYS HG279271 6.238 3.021 16.309 2.6261 0.4006 -0.5752 + 109LYS CD79272 6.253 3.241 16.284 0.0757 -0.2323 0.0577 + 109LYS HD179273 6.363 3.250 16.271 0.2346 -1.2700 0.5191 + 109LYS HD279274 6.221 3.329 16.343 -1.0462 -1.5456 1.5032 + 109LYS CE79275 6.177 3.243 16.152 -0.4622 0.5099 0.5571 + 109LYS HE179276 6.071 3.212 16.151 -0.6036 0.9419 -1.1982 + 109LYS HE279277 6.228 3.178 16.078 -3.3200 0.7430 -1.8094 + 109LYS NZ79278 6.175 3.378 16.095 0.3111 -0.0714 0.3975 + 109LYS HZ179279 6.124 3.382 16.004 -1.2817 0.6409 1.2712 + 109LYS HZ279280 6.272 3.415 16.089 0.3974 -0.3148 0.2603 + 109LYS HZ379281 6.116 3.433 16.161 -1.8528 2.0232 -2.9577 + 109LYS C79282 6.289 3.131 16.756 0.2365 0.3140 0.3997 + 109LYS O79283 6.199 3.074 16.821 -0.6324 -0.2966 -0.5629 + 110THR N79284 6.410 3.150 16.808 -0.0448 0.1393 -0.0389 + 110THR HN79285 6.476 3.192 16.746 1.6038 -2.3308 -0.0715 + 110THR CA79286 6.455 3.110 16.942 -0.3822 0.0094 0.6200 + 110THR HA79287 6.438 3.005 16.954 0.4351 -0.4316 -1.5592 + 110THR CB79288 6.602 3.154 16.969 -0.3463 -0.0662 0.2043 + 110THR HB79289 6.622 3.263 16.976 -0.4612 -0.0281 -0.0424 + 110THR OG179290 6.689 3.095 16.868 0.0305 0.2905 0.3501 + 110THR HG179291 6.676 3.134 16.781 0.6999 -0.5048 -0.1118 + 110THR CG279292 6.641 3.080 17.091 0.4022 1.1919 -0.7341 + 110THR HG2179293 6.587 3.100 17.186 0.2954 -1.6706 -0.1257 + 110THR HG2279294 6.747 3.100 17.120 -0.3305 -0.3416 3.6309 + 110THR HG2379295 6.628 2.970 17.084 0.7350 1.0199 0.9360 + 110THR C79296 6.380 3.175 17.044 -0.5009 -0.5431 -0.2729 + 110THR O79297 6.334 3.115 17.141 0.3111 0.1077 0.6109 + 111PHE N79298 6.357 3.306 17.036 0.4702 0.1776 -0.7597 + 111PHE HN79299 6.385 3.356 16.955 0.0236 -0.1399 -1.1170 + 111PHE CA79300 6.286 3.390 17.131 -0.7560 0.3935 0.2478 + 111PHE HA79301 6.323 3.364 17.229 -1.0498 -0.1034 0.2335 + 111PHE CB79302 6.297 3.544 17.102 0.0340 0.7372 -0.6001 + 111PHE HB179303 6.239 3.569 17.010 -2.8468 -0.2784 0.8110 + 111PHE HB279304 6.402 3.569 17.079 -0.0779 1.8715 0.0725 + 111PHE CG79305 6.254 3.622 17.225 0.0715 0.7474 0.0087 + 111PHE CD179306 6.118 3.657 17.244 0.5007 0.0779 -0.1770 + 111PHE HD179307 6.041 3.603 17.190 -0.5151 -0.4494 1.7019 + 111PHE CE179308 6.079 3.753 17.336 -0.3214 -0.5341 0.1622 + 111PHE HE179309 5.975 3.780 17.351 -0.8255 0.5715 -4.0180 + 111PHE CZ79310 6.181 3.827 17.403 -0.2117 0.4242 -0.0724 + 111PHE HZ79311 6.147 3.900 17.475 1.0525 1.1820 -0.2112 + 111PHE CD279312 6.351 3.690 17.300 -0.0691 0.2723 0.1893 + 111PHE HD279313 6.456 3.683 17.277 0.0636 -1.3819 1.1453 + 111PHE CE279314 6.309 3.799 17.380 -0.2160 -0.4087 0.1808 + 111PHE HE279315 6.388 3.859 17.422 0.4624 -0.0546 -1.5173 + 111PHE C79316 6.145 3.341 17.144 -0.4318 -0.2597 0.0775 + 111PHE O79317 6.096 3.313 17.253 0.0611 0.0898 -0.0426 + 112ILE N79318 6.072 3.317 17.032 -0.5215 -0.2242 -0.3101 + 112ILE HN79319 6.121 3.330 16.946 0.4445 -2.0787 -0.1003 + 112ILE CA79320 5.941 3.264 17.018 -0.0724 0.2396 -0.3047 + 112ILE HA79321 5.871 3.329 17.068 -0.4557 0.4717 -1.1208 + 112ILE CB79322 5.888 3.270 16.875 0.7079 -0.5129 -0.4751 + 112ILE HB79323 5.964 3.223 16.809 2.6622 0.1021 1.2211 + 112ILE CG279324 5.757 3.191 16.862 0.8308 -0.0507 -0.0195 + 112ILE HG2179325 5.765 3.081 16.874 -2.3638 -0.4154 -0.2288 + 112ILE HG2279326 5.713 3.205 16.761 1.2179 0.2515 -0.1468 + 112ILE HG2379327 5.683 3.243 16.927 0.9971 0.7199 -0.4416 + 112ILE CG179328 5.864 3.417 16.820 0.2493 0.7420 -0.2589 + 112ILE HG1179329 5.953 3.474 16.855 0.4060 0.1830 0.2611 + 112ILE HG1279330 5.774 3.457 16.872 0.0566 -0.8968 0.7337 + 112ILE CD79331 5.867 3.421 16.670 -0.2006 0.2610 0.6521 + 112ILE HD179332 5.890 3.527 16.643 1.3272 -0.0231 0.7145 + 112ILE HD279333 5.784 3.379 16.611 0.3954 1.9031 -1.4894 + 112ILE HD379334 5.956 3.366 16.632 -0.8544 0.0810 -0.6336 + 112ILE C79335 5.918 3.123 17.075 0.0035 0.1213 0.5111 + 112ILE O79336 5.831 3.100 17.153 0.2252 -0.3984 0.5708 + 113TYR N79337 6.003 3.025 17.042 -0.2501 0.3512 0.8924 + 113TYR HN79338 6.066 3.033 16.965 -1.3290 1.0355 0.0499 + 113TYR CA79339 6.004 2.891 17.102 0.0297 0.4148 0.0028 + 113TYR HA79340 5.909 2.843 17.090 1.0648 -1.7182 -0.0946 + 113TYR CB79341 6.105 2.799 17.040 0.5080 0.4050 -0.4110 + 113TYR HB179342 6.109 2.699 17.088 -1.1762 0.7520 0.5459 + 113TYR HB279343 6.206 2.844 17.034 1.3344 -1.1202 1.2999 + 113TYR CG79344 6.063 2.763 16.896 -0.0916 -0.5751 0.2363 + 113TYR CD179345 6.170 2.737 16.812 0.0601 0.5483 -0.2466 + 113TYR HD179346 6.271 2.762 16.840 0.2128 0.3470 -0.6195 + 113TYR CE179347 6.153 2.703 16.679 -0.0850 0.1656 -0.0967 + 113TYR HE179348 6.236 2.678 16.615 0.0628 2.7496 -1.0493 + 113TYR CZ79349 6.023 2.679 16.637 -0.6252 0.7044 0.0641 + 113TYR OH79350 6.004 2.636 16.502 0.8212 0.3449 0.5081 + 113TYR HH79351 6.089 2.597 16.484 1.0478 0.1651 1.8440 + 113TYR CD279352 5.934 2.748 16.846 0.0470 -0.4866 -0.2261 + 113TYR HD279353 5.843 2.763 16.903 1.4059 -1.1300 2.3033 + 113TYR CE279354 5.911 2.709 16.722 0.1878 0.1460 0.0826 + 113TYR HE279355 5.813 2.700 16.677 1.4594 -2.2791 -2.4749 + 113TYR C79356 6.011 2.892 17.257 -1.0434 -0.8869 0.0700 + 113TYR O79357 5.925 2.839 17.326 0.3934 0.4128 0.5196 + 114ILE N79358 6.113 2.968 17.307 -0.4201 -0.2046 -0.5235 + 114ILE HN79359 6.163 3.031 17.248 -1.8415 0.6599 -0.8481 + 114ILE CA79360 6.137 2.979 17.450 0.5466 -0.3988 -0.0598 + 114ILE HA79361 6.136 2.880 17.494 -0.1925 -0.4658 -0.2112 + 114ILE CB79362 6.270 3.049 17.480 0.3610 0.1513 -0.7264 + 114ILE HB79363 6.281 3.140 17.417 -1.5168 1.0929 0.2318 + 114ILE CG279364 6.295 3.087 17.633 -0.8262 -0.3305 0.0417 + 114ILE HG2179365 6.395 3.133 17.646 -1.3356 0.9873 -0.5026 + 114ILE HG2279366 6.286 2.999 17.700 0.9658 0.9097 2.0343 + 114ILE HG2379367 6.209 3.153 17.659 0.7093 2.6813 -1.9292 + 114ILE CG179368 6.379 2.944 17.430 -0.0644 0.0410 0.5695 + 114ILE HG1179369 6.357 2.922 17.323 -1.4678 -1.0747 1.0513 + 114ILE HG1279370 6.358 2.849 17.484 -1.4853 0.5825 1.0241 + 114ILE CD79371 6.530 2.988 17.452 -0.3207 0.3251 0.4503 + 114ILE HD179372 6.542 3.095 17.425 1.4140 0.5330 1.8837 + 114ILE HD279373 6.587 2.931 17.375 -1.1302 -2.4191 1.7416 + 114ILE HD379374 6.569 2.975 17.555 2.2585 3.0579 -0.0455 + 114ILE C79375 6.024 3.043 17.519 0.8196 1.0163 -0.7069 + 114ILE O79376 5.977 2.992 17.621 0.1183 -0.7158 -0.6882 + 115LEU N79377 5.963 3.153 17.463 -0.4821 0.4372 0.5625 + 115LEU HN79378 5.991 3.184 17.372 0.4002 1.2304 1.0939 + 115LEU CA79379 5.845 3.221 17.506 -0.1759 -0.7225 0.5151 + 115LEU HA79380 5.865 3.264 17.603 -0.8055 1.2527 -0.1843 + 115LEU CB79381 5.821 3.346 17.430 0.4521 0.2179 0.5298 + 115LEU HB179382 5.812 3.308 17.326 3.0421 1.8307 -0.3586 + 115LEU HB279383 5.908 3.414 17.424 0.6600 -0.0994 -0.2709 + 115LEU CG79384 5.698 3.429 17.466 0.1875 0.1248 -0.2376 + 115LEU HG79385 5.608 3.365 17.457 0.2752 -0.0456 0.0873 + 115LEU CD179386 5.691 3.480 17.603 -0.1626 -0.2825 -0.3768 + 115LEU HD1179387 5.604 3.542 17.631 0.9919 -0.0283 3.2088 + 115LEU HD1279388 5.781 3.538 17.632 -0.4110 -0.9918 2.0774 + 115LEU HD1379389 5.679 3.402 17.682 -1.9148 -1.3149 -1.6067 + 115LEU CD279390 5.681 3.550 17.379 -0.3857 0.4776 0.3291 + 115LEU HD2179391 5.756 3.625 17.412 1.8172 -1.6795 0.5542 + 115LEU HD2279392 5.583 3.599 17.399 0.4324 1.7916 1.3150 + 115LEU HD2379393 5.700 3.526 17.272 1.5314 -1.6875 1.0925 + 115LEU C79394 5.723 3.129 17.511 -0.2246 -0.5911 -1.1009 + 115LEU O79395 5.670 3.113 17.620 -0.0356 -0.6649 -0.2932 + 116ALA N79396 5.681 3.058 17.410 0.0008 -0.3435 0.1372 + 116ALA HN79397 5.726 3.064 17.321 -2.2164 0.8476 -0.9904 + 116ALA CA79398 5.571 2.961 17.417 0.1045 -0.2086 0.1614 + 116ALA HA79399 5.479 3.010 17.445 -0.8089 -1.0859 -1.1695 + 116ALA CB79400 5.552 2.919 17.270 -0.9052 -0.2725 -0.0666 + 116ALA HB179401 5.466 2.849 17.257 -1.5177 0.8522 -2.7837 + 116ALA HB279402 5.648 2.888 17.224 0.0941 -0.1720 1.8540 + 116ALA HB379403 5.505 3.004 17.216 -3.4287 -0.2482 2.0052 + 116ALA C79404 5.599 2.852 17.511 -0.5266 -0.2547 0.1984 + 116ALA O79405 5.505 2.812 17.579 -0.5712 -0.3279 -0.0563 + 117GLN N79406 5.726 2.804 17.521 -0.7253 -0.5706 -0.2992 + 117GLN HN79407 5.805 2.833 17.467 0.0449 -0.2721 0.9270 + 117GLN CA79408 5.759 2.711 17.617 0.2965 -0.2594 -0.5181 + 117GLN HA79409 5.679 2.638 17.613 -1.1006 1.2058 -0.1977 + 117GLN CB79410 5.902 2.658 17.593 0.2356 -0.8836 -0.2695 + 117GLN HB179411 5.954 2.603 17.675 2.2503 1.4545 0.1315 + 117GLN HB279412 5.960 2.751 17.574 1.9712 -1.4598 1.7632 + 117GLN CG79413 5.910 2.571 17.471 0.2267 0.6765 0.1618 + 117GLN HG179414 5.828 2.595 17.401 0.9913 0.4575 -0.8450 + 117GLN HG279415 5.913 2.463 17.496 0.5374 0.5633 -0.3364 + 117GLN CD79416 6.041 2.570 17.394 -0.7620 0.3137 0.0550 + 117GLN OE179417 6.142 2.638 17.409 0.0712 -0.5455 0.3140 + 117GLN NE279418 6.032 2.481 17.291 -0.0546 0.3058 0.1763 + 117GLN HE2179419 5.953 2.421 17.285 0.1885 -0.4109 2.9697 + 117GLN HE2279420 6.114 2.450 17.243 -0.5186 -1.9175 0.7289 + 117GLN C79421 5.745 2.759 17.765 -0.3865 -0.3580 0.8398 + 117GLN O79422 5.687 2.689 17.848 0.1478 -0.2758 0.1853 + 118CYS N79423 5.780 2.879 17.795 -0.2202 -0.2920 -0.2741 + 118CYS HN79424 5.834 2.943 17.742 -1.9900 2.2617 0.7988 + 118CYS CA79425 5.742 2.940 17.923 -0.0666 0.0845 -0.1239 + 118CYS HA79426 5.773 2.878 18.006 1.7313 -0.4121 -1.1165 + 118CYS CB79427 5.811 3.081 17.935 0.0262 -0.5682 -0.8324 + 118CYS HB179428 5.774 3.142 18.020 -0.0751 -0.8670 -0.6595 + 118CYS HB279429 5.795 3.139 17.842 1.9777 -0.4268 -1.1189 + 118CYS SG79430 5.992 3.056 17.935 -0.3002 0.3302 -0.1518 + 118CYS HG179431 6.020 3.136 18.037 -0.9801 0.4382 -0.0453 + 118CYS C79432 5.593 2.955 17.951 0.5505 0.2651 -0.1305 + 118CYS O79433 5.545 2.921 18.061 0.6007 0.1431 -0.2749 + 119VAL N79434 5.514 3.009 17.851 -0.4570 -0.1832 -0.4096 + 119VAL HN79435 5.552 3.047 17.767 -0.8162 1.3499 0.0965 + 119VAL CA79436 5.366 3.019 17.861 0.5669 -0.0070 -0.0895 + 119VAL HA79437 5.338 3.070 17.953 -1.1087 -1.1384 0.0763 + 119VAL CB79438 5.311 3.091 17.732 -0.4369 -0.0719 0.2650 + 119VAL HB79439 5.351 3.037 17.644 1.2829 1.0660 0.3006 + 119VAL CG179440 5.159 3.087 17.732 0.4901 0.1010 -0.0408 + 119VAL HG1179441 5.113 2.987 17.714 -2.1397 1.4216 -1.2006 + 119VAL HG1279442 5.119 3.127 17.637 -1.3184 -2.3657 -0.4405 + 119VAL HG1379443 5.119 3.139 17.821 -0.7714 0.6516 -0.9127 + 119VAL CG279444 5.363 3.227 17.733 -0.6395 -0.1586 -0.2405 + 119VAL HG2179445 5.473 3.221 17.721 -0.8150 -5.0678 -1.7006 + 119VAL HG2279446 5.339 3.281 17.827 1.0752 -3.7936 2.5051 + 119VAL HG2379447 5.314 3.279 17.648 -0.1554 0.9076 0.1188 + 119VAL C79448 5.300 2.883 17.881 -0.7738 0.2262 -0.8499 + 119VAL O79449 5.214 2.864 17.969 -0.5046 -0.2398 -0.1958 + 120GLY N79450 5.352 2.781 17.806 0.5364 -0.6113 0.0244 + 120GLY HN79451 5.425 2.809 17.745 -0.0095 -1.2132 -0.9378 + 120GLY CA79452 5.319 2.640 17.814 0.5245 -0.8876 1.1322 + 120GLY HA179453 5.384 2.605 17.735 -1.6973 0.3717 -1.4124 + 120GLY HA279454 5.219 2.613 17.784 0.3075 0.4068 0.6202 + 120GLY C79455 5.355 2.573 17.940 -0.5121 0.0927 -0.2181 + 120GLY O79456 5.272 2.503 18.000 0.4103 -0.5994 -0.5546 + 121ALA N79457 5.469 2.611 17.997 0.3187 0.3202 -0.4384 + 121ALA HN79458 5.525 2.673 17.943 -0.8143 0.9172 -0.9669 + 121ALA CA79459 5.492 2.568 18.139 0.2403 0.7738 -0.1152 + 121ALA HA79460 5.474 2.462 18.144 -1.0790 1.0086 0.5904 + 121ALA CB79461 5.627 2.608 18.182 0.3270 -0.5871 -0.1228 + 121ALA HB179462 5.705 2.567 18.114 0.8786 -1.7076 1.1419 + 121ALA HB279463 5.648 2.560 18.280 2.8732 -0.7958 -0.6899 + 121ALA HB379464 5.643 2.718 18.186 1.5288 -0.6155 -2.2850 + 121ALA C79465 5.388 2.628 18.234 0.2054 0.4717 0.0583 + 121ALA O79466 5.347 2.559 18.328 0.2042 -0.1616 -0.4663 + 122ILE N79467 5.349 2.756 18.212 0.0223 -0.3538 -0.3303 + 122ILE HN79468 5.393 2.806 18.138 -0.2610 -1.2529 -1.1252 + 122ILE CA79469 5.263 2.835 18.299 -0.2001 0.0262 0.0332 + 122ILE HA79470 5.296 2.815 18.399 1.2146 -0.4021 -0.5007 + 122ILE CB79471 5.280 2.982 18.284 0.3545 0.1346 0.3275 + 122ILE HB79472 5.261 3.006 18.177 -0.2273 -1.1272 0.1307 + 122ILE CG279473 5.174 3.059 18.364 -0.3302 -0.1666 -0.2890 + 122ILE HG2179474 5.078 3.033 18.313 -1.0086 0.4085 0.6716 + 122ILE HG2279475 5.189 3.169 18.368 0.1940 -0.1193 -2.3991 + 122ILE HG2379476 5.174 3.023 18.469 -0.8154 -0.2071 -0.3005 + 122ILE CG179477 5.420 3.030 18.317 0.4770 0.2382 0.0756 + 122ILE HG1179478 5.500 2.955 18.305 0.3444 -0.1159 1.2304 + 122ILE HG1279479 5.425 3.040 18.428 0.0694 -0.5456 0.1664 + 122ILE CD79480 5.456 3.168 18.264 -0.1492 1.2511 1.2317 + 122ILE HD179481 5.480 3.155 18.156 -0.3830 0.1799 1.2916 + 122ILE HD279482 5.550 3.198 18.314 -1.0250 0.8242 3.2408 + 122ILE HD379483 5.387 3.253 18.284 -0.3327 1.9116 -1.8302 + 122ILE C79484 5.120 2.783 18.293 0.7289 0.0757 -0.1923 + 122ILE O79485 5.050 2.773 18.394 -0.6111 0.3814 0.0715 + 123PHE N79486 5.079 2.734 18.179 0.2771 0.1522 0.1581 + 123PHE HN79487 5.129 2.757 18.096 0.6005 -1.2711 -0.0789 + 123PHE CA79488 4.966 2.654 18.155 -0.5376 0.0879 -0.0653 + 123PHE HA79489 4.888 2.708 18.206 -0.8894 1.5198 -1.9963 + 123PHE CB79490 4.944 2.629 18.006 -0.1447 -0.6342 0.4866 + 123PHE HB179491 5.022 2.559 17.969 0.1694 0.2944 -0.6789 + 123PHE HB279492 4.953 2.724 17.949 -0.6759 -0.8522 0.0398 + 123PHE CG79493 4.809 2.569 17.963 0.0142 0.0881 -0.4449 + 123PHE CD179494 4.796 2.506 17.832 -0.6200 -1.0583 -0.3451 + 123PHE HD179495 4.883 2.499 17.768 -0.0150 1.3672 0.1248 + 123PHE CE179496 4.671 2.454 17.794 1.0449 0.3310 -0.7027 + 123PHE HE179497 4.661 2.410 17.696 -0.1621 0.1198 -0.5079 + 123PHE CZ79498 4.561 2.459 17.878 -0.6952 -0.0675 0.0436 + 123PHE HZ79499 4.470 2.415 17.838 -1.1471 0.8014 0.1041 + 123PHE CD279500 4.695 2.559 18.053 0.1569 0.3682 0.2412 + 123PHE HD279501 4.699 2.592 18.155 -0.6430 -2.8346 1.4210 + 123PHE CE279502 4.574 2.499 18.010 -0.2670 0.1438 -0.4444 + 123PHE HE279503 4.497 2.481 18.082 2.7567 -2.0092 2.5746 + 123PHE C79504 4.977 2.518 18.228 0.1609 0.7240 0.3823 + 123PHE O79505 4.885 2.475 18.292 0.0578 0.2627 -0.2017 + 124GLY N79506 5.090 2.439 18.220 -0.4539 0.1002 -0.6267 + 124GLY HN79507 5.165 2.475 18.165 1.3097 -1.7887 0.3777 + 124GLY CA79508 5.108 2.312 18.294 0.7830 0.5592 0.0883 + 124GLY HA179509 5.214 2.291 18.290 0.8036 0.8132 -0.7572 + 124GLY HA279510 5.043 2.238 18.250 1.7795 0.6007 -1.4880 + 124GLY C79511 5.077 2.327 18.443 -0.0975 -0.4217 -0.0881 + 124GLY O79512 5.006 2.250 18.500 0.3959 0.4666 0.2558 + 125ALA N79513 5.119 2.438 18.500 -0.1445 0.2880 -0.4071 + 125ALA HN79514 5.186 2.498 18.456 1.1960 0.3467 1.5909 + 125ALA CA79515 5.100 2.462 18.641 1.1132 0.0660 0.9047 + 125ALA HA79516 5.117 2.370 18.694 -0.4168 -1.3948 -0.9551 + 125ALA CB79517 5.203 2.570 18.682 0.1814 -0.1918 0.2112 + 125ALA HB179518 5.204 2.655 18.612 1.9183 -0.8758 -0.6574 + 125ALA HB279519 5.301 2.518 18.681 1.2812 1.8280 -1.2848 + 125ALA HB379520 5.169 2.610 18.780 -1.5624 0.9368 -0.8074 + 125ALA C79521 4.953 2.504 18.669 0.1901 -0.4851 0.1365 + 125ALA O79522 4.900 2.477 18.775 0.4902 0.2798 0.3612 + 126LEU N79523 4.884 2.562 18.573 0.3328 0.1922 -0.0874 + 126LEU HN79524 4.931 2.582 18.488 -1.3083 0.2541 -1.0174 + 126LEU CA79525 4.745 2.606 18.581 -0.3344 0.0841 -0.2764 + 126LEU HA79526 4.737 2.660 18.675 0.6911 1.8607 -1.1494 + 126LEU CB79527 4.705 2.709 18.476 0.5360 -0.4441 0.8075 + 126LEU HB179528 4.719 2.658 18.378 0.2868 -1.8021 1.4441 + 126LEU HB279529 4.775 2.794 18.488 -0.7567 0.8237 -0.3460 + 126LEU CG79530 4.562 2.763 18.473 -0.5300 0.4263 -0.1678 + 126LEU HG79531 4.486 2.684 18.451 0.1814 -0.1018 -0.8229 + 126LEU CD179532 4.537 2.829 18.610 0.3366 0.0255 -0.3470 + 126LEU HD1179533 4.624 2.894 18.630 0.4981 -0.4760 0.6232 + 126LEU HD1279534 4.538 2.756 18.694 -1.0994 0.2500 -0.1092 + 126LEU HD1379535 4.439 2.881 18.606 0.4282 0.2054 -0.2693 + 126LEU CD279536 4.555 2.855 18.354 -0.2513 -0.6064 0.0352 + 126LEU HD2179537 4.625 2.941 18.360 -1.5419 0.4230 0.8822 + 126LEU HD2279538 4.456 2.899 18.328 -0.1933 -0.8743 -0.6665 + 126LEU HD2379539 4.572 2.804 18.256 -0.6576 -0.3052 -0.1958 + 126LEU C79540 4.651 2.494 18.589 0.1474 0.0493 0.7633 + 126LEU O79541 4.564 2.486 18.673 -0.2234 -0.1109 0.0998 + 127ALA N79542 4.664 2.393 18.500 0.2637 0.1499 0.2792 + 127ALA HN79543 4.727 2.409 18.425 0.3480 0.2755 0.3768 + 127ALA CA79544 4.602 2.262 18.499 -0.2602 0.6011 -0.3318 + 127ALA HA79545 4.495 2.275 18.486 -0.6541 -3.1033 -2.0483 + 127ALA CB79546 4.642 2.175 18.378 -0.6595 -0.5983 -0.4420 + 127ALA HB179547 4.569 2.091 18.371 -1.9147 0.3233 0.8952 + 127ALA HB279548 4.746 2.141 18.397 -0.4054 1.2527 2.1833 + 127ALA HB379549 4.645 2.242 18.290 -0.4883 0.1638 0.1299 + 127ALA C79550 4.623 2.182 18.630 0.1158 0.0287 0.0390 + 127ALA O79551 4.535 2.127 18.689 -0.4182 -0.4892 -0.0540 + 128LEU N79552 4.750 2.191 18.685 0.3583 -0.1344 0.0700 + 128LEU HN79553 4.827 2.226 18.632 1.2713 -0.0124 1.4251 + 128LEU CA79554 4.774 2.126 18.816 0.5676 0.0150 -0.2816 + 128LEU HA79555 4.742 2.023 18.812 1.0272 -0.1885 0.8462 + 128LEU CB79556 4.926 2.123 18.844 -0.7529 -0.1655 0.1838 + 128LEU HB179557 4.964 2.226 18.864 0.1970 -0.3702 -0.5421 + 128LEU HB279558 4.981 2.070 18.764 -0.9353 -2.4383 1.4801 + 128LEU CG79559 4.976 2.046 18.969 0.1477 0.5026 0.6612 + 128LEU HG79560 5.084 2.026 18.953 -0.3372 -0.5709 -1.6172 + 128LEU CD179561 4.959 2.123 19.104 -0.0954 -1.1473 0.4037 + 128LEU HD1179562 4.853 2.128 19.138 0.0050 -0.3819 0.6403 + 128LEU HD1279563 4.982 2.230 19.083 1.5423 -1.6421 -0.4435 + 128LEU HD1379564 5.016 2.082 19.190 0.7539 -0.9981 -0.0815 + 128LEU CD279565 4.919 1.906 18.974 0.2963 0.4680 -0.0790 + 128LEU HD2179566 4.808 1.916 18.976 0.0710 -1.4729 -1.1954 + 128LEU HD2279567 4.938 1.856 19.072 -1.2869 2.3095 1.2626 + 128LEU HD2379568 4.951 1.835 18.895 0.7590 0.7818 -0.1771 + 128LEU C79569 4.702 2.193 18.925 0.4413 0.1247 0.0797 + 128LEU O79570 4.644 2.131 19.014 0.3413 -0.2453 -0.0812 + 129LYS N79571 4.700 2.329 18.917 -0.4633 0.3847 -0.6485 + 129LYS HN79572 4.739 2.372 18.836 -2.5752 -0.5257 -2.2499 + 129LYS CA79573 4.624 2.408 19.005 -0.1569 -0.5747 -0.3276 + 129LYS HA79574 4.660 2.402 19.106 0.3441 4.8063 0.1142 + 129LYS CB79575 4.667 2.558 18.975 0.3129 -0.1009 -0.6259 + 129LYS HB179576 4.673 2.565 18.865 -1.4626 1.2119 -0.6696 + 129LYS HB279577 4.766 2.566 19.026 -0.2810 -0.7215 0.6713 + 129LYS CG79578 4.577 2.672 19.020 -0.3477 0.5565 -0.5811 + 129LYS HG179579 4.476 2.669 18.973 -1.3653 -0.1009 1.5549 + 129LYS HG279580 4.611 2.773 18.989 -2.4432 1.3274 -0.5419 + 129LYS CD79581 4.552 2.682 19.170 0.2427 -0.0546 0.0263 + 129LYS HD179582 4.646 2.705 19.225 0.5813 0.1485 -0.6354 + 129LYS HD279583 4.524 2.578 19.196 1.1155 -0.6081 -1.1741 + 129LYS CE79584 4.433 2.771 19.202 -0.2001 -0.5181 -0.2563 + 129LYS HE179585 4.420 2.783 19.312 1.8584 -1.2674 0.1163 + 129LYS HE279586 4.346 2.728 19.149 1.2095 -1.2836 -2.0599 + 129LYS NZ79587 4.452 2.907 19.150 -0.1626 0.3521 0.5549 + 129LYS HZ179588 4.475 2.915 19.049 0.6378 1.3815 0.8032 + 129LYS HZ279589 4.520 2.964 19.203 -0.4057 -0.0489 1.3187 + 129LYS HZ379590 4.358 2.952 19.156 -0.4148 -0.1676 0.5823 + 129LYS C79591 4.473 2.378 19.014 -0.2414 -0.2691 0.4615 + 129LYS O79592 4.419 2.371 19.123 0.5121 0.2781 0.5597 + 130ALA N79593 4.415 2.355 18.893 -0.1305 -0.5266 0.0069 + 130ALA HN79594 4.460 2.364 18.805 -1.0044 1.9929 -0.2674 + 130ALA CA79595 4.279 2.307 18.875 -0.7296 0.1537 0.5861 + 130ALA HA79596 4.227 2.370 18.946 0.1032 0.6537 0.7629 + 130ALA CB79597 4.242 2.322 18.723 0.8931 -0.6213 0.0176 + 130ALA HB179598 4.308 2.259 18.660 1.0740 -0.1622 -0.2483 + 130ALA HB279599 4.251 2.428 18.691 -1.9099 -0.2812 0.1124 + 130ALA HB379600 4.136 2.295 18.704 1.0042 -0.3701 -0.9847 + 130ALA C79601 4.251 2.169 18.918 0.6831 0.3057 1.0874 + 130ALA O79602 4.155 2.146 18.990 -0.2008 -0.4074 -0.3449 + 131VAL N79603 4.331 2.069 18.879 0.1708 -0.2122 -0.5429 + 131VAL HN79604 4.404 2.080 18.812 0.0136 -1.9813 -1.0659 + 131VAL CA79605 4.307 1.927 18.932 -0.6230 -0.0616 -0.5014 + 131VAL HA79606 4.205 1.900 18.911 -0.6320 -0.2677 -0.2116 + 131VAL CB79607 4.390 1.826 18.859 -0.2390 0.4768 -0.8020 + 131VAL HB79608 4.484 1.872 18.824 -1.0208 2.9770 0.2081 + 131VAL CG179609 4.410 1.684 18.925 0.0031 -0.4692 0.6390 + 131VAL HG1179610 4.466 1.627 18.849 -0.2033 2.0864 -1.5988 + 131VAL HG1279611 4.310 1.638 18.938 0.6764 -2.1426 0.1359 + 131VAL HG1379612 4.474 1.684 19.016 0.5952 1.5825 0.2750 + 131VAL CG279613 4.306 1.800 18.725 0.4380 0.1243 0.1917 + 131VAL HG2179614 4.366 1.738 18.653 -1.8751 -0.1750 -1.5918 + 131VAL HG2279615 4.273 1.894 18.676 -1.6606 -0.7644 -0.1981 + 131VAL HG2379616 4.217 1.740 18.755 0.4062 -0.6482 -1.3319 + 131VAL C79617 4.322 1.908 19.086 0.1686 -0.1683 -0.4343 + 131VAL O79618 4.237 1.836 19.147 -0.6640 0.4843 0.7794 + 132VAL N79619 4.421 1.965 19.145 -0.5169 -0.2481 0.0353 + 132VAL HN79620 4.484 2.021 19.092 -0.3100 0.1767 0.7051 + 132VAL CA79621 4.437 1.975 19.290 0.3662 -0.4465 -0.3005 + 132VAL HA79622 4.426 1.878 19.336 0.1558 -0.3238 -0.0908 + 132VAL CB79623 4.583 2.019 19.326 -0.2520 -0.2285 -0.1974 + 132VAL HB79624 4.610 2.102 19.258 1.9268 -1.5957 -1.0977 + 132VAL CG179625 4.605 2.051 19.468 -1.0287 0.0427 0.3531 + 132VAL HG1179626 4.552 1.978 19.533 0.5539 -2.1246 -0.6662 + 132VAL HG1279627 4.583 2.159 19.481 1.0977 0.3316 2.1875 + 132VAL HG1379628 4.715 2.049 19.488 -1.2177 0.8087 1.6350 + 132VAL CG279629 4.684 1.905 19.288 0.1048 0.0490 0.3831 + 132VAL HG2179630 4.788 1.943 19.284 -0.4715 1.6169 -1.9022 + 132VAL HG2279631 4.661 1.866 19.186 3.4700 0.6942 -0.7505 + 132VAL HG2379632 4.678 1.820 19.358 0.5967 -1.1759 -1.0101 + 132VAL C79633 4.327 2.065 19.362 -0.5581 -0.4436 0.2897 + 132VAL O79634 4.280 2.035 19.473 -0.2578 -0.0587 0.2576 + 133ASN N79635 4.298 2.182 19.300 -0.2834 0.3208 0.1607 + 133ASN HN79636 4.344 2.210 19.216 1.5347 -0.3556 0.9010 + 133ASN CA79637 4.203 2.295 19.352 0.2237 0.6546 0.2842 + 133ASN HA79638 4.257 2.382 19.319 -0.8728 0.2289 -3.0252 + 133ASN CB79639 4.073 2.298 19.270 0.5804 -0.2408 -0.2238 + 133ASN HB179640 4.004 2.212 19.284 -1.2929 1.0903 -0.7778 + 133ASN HB279641 4.095 2.298 19.161 -1.1950 -3.1164 -0.6850 + 133ASN CG79642 3.987 2.429 19.288 0.1999 -0.5558 0.0156 + 133ASN OD179643 4.024 2.520 19.359 0.5877 0.4074 0.0674 + 133ASN ND279644 3.871 2.426 19.228 0.6151 -0.1660 -0.5418 + 133ASN HD2179645 3.816 2.509 19.234 -0.1678 -0.7925 3.0135 + 133ASN HD2279646 3.860 2.348 19.165 2.4766 -1.0483 0.1295 + 133ASN C79647 4.182 2.309 19.504 -0.3285 0.2902 -0.0717 + 133ASN O79648 4.237 2.398 19.564 0.7445 0.1027 -0.0166 + 134SER N79649 4.091 2.228 19.561 -0.1060 -0.2534 -0.0878 + 134SER HN79650 4.045 2.157 19.508 1.7966 -1.2215 -0.5273 + 134SER CA79651 4.047 2.228 19.699 -0.2176 -0.1299 -0.2442 + 134SER HA79652 4.008 2.323 19.731 0.3872 -0.4599 1.6165 + 134SER CB79653 3.941 2.117 19.728 0.6160 -0.0077 -0.9695 + 134SER HB179654 3.842 2.152 19.693 0.3644 -0.0343 -0.2988 + 134SER HB279655 3.937 2.103 19.838 0.3630 1.5187 -0.7626 + 134SER OG79656 3.972 1.988 19.666 -0.0487 -0.0231 -0.2234 + 134SER HG179657 3.919 1.980 19.586 -1.0049 -0.4526 0.4434 + 134SER C79658 4.160 2.213 19.804 0.3796 -0.1098 -0.4539 + 134SER O79659 4.148 2.268 19.912 0.4774 0.1554 -0.1656 + 135GLU N79660 4.259 2.142 19.770 0.1277 0.2471 -0.1971 + 135GLU HN79661 4.257 2.085 19.689 -0.2049 -0.9017 0.5872 + 135GLU CA79662 4.374 2.109 19.846 -0.0493 0.3304 0.0770 + 135GLU HA79663 4.345 2.130 19.948 -4.0989 -3.8387 0.0987 + 135GLU CB79664 4.402 1.956 19.834 -0.2844 -0.6076 0.3380 + 135GLU HB179665 4.505 1.943 19.876 -0.1987 1.7517 1.0178 + 135GLU HB279666 4.398 1.936 19.725 -0.1311 -0.3840 0.2899 + 135GLU CG79667 4.293 1.870 19.908 0.0957 0.0806 0.5862 + 135GLU HG179668 4.307 1.765 19.874 -1.9741 0.5214 -1.9247 + 135GLU HG279669 4.194 1.908 19.875 1.1396 1.5963 -0.9937 + 135GLU CD79670 4.308 1.894 20.057 -0.1280 -0.1140 -0.0310 + 135GLU OE179671 4.380 1.818 20.128 0.2680 0.2915 -0.5525 + 135GLU OE279672 4.243 1.996 20.107 0.3797 0.0822 0.5405 + 135GLU C79673 4.498 2.188 19.806 -0.4905 -0.4180 -0.6268 + 135GLU O79674 4.610 2.166 19.857 -0.0015 -0.1208 0.2580 + 136ILE N79675 4.487 2.296 19.723 0.2089 -1.0821 -0.0873 + 136ILE HN79676 4.395 2.326 19.700 0.3900 0.6668 1.2447 + 136ILE CA79677 4.597 2.372 19.665 0.4604 -0.4690 0.6485 + 136ILE HA79678 4.653 2.301 19.608 0.4036 1.7940 -2.4845 + 136ILE CB79679 4.546 2.488 19.569 -0.0722 0.5331 0.7892 + 136ILE HB79680 4.486 2.447 19.485 1.7433 -2.0951 0.6194 + 136ILE CG279681 4.453 2.587 19.643 0.2099 0.0888 -0.5462 + 136ILE HG2179682 4.387 2.639 19.571 1.6072 1.5829 -0.8124 + 136ILE HG2279683 4.526 2.663 19.679 2.8292 -1.6099 -1.8954 + 136ILE HG2379684 4.396 2.541 19.726 -2.0089 0.9076 -1.5591 + 136ILE CG179685 4.669 2.554 19.496 0.1560 0.1845 -0.4602 + 136ILE HG1179686 4.745 2.597 19.564 1.0014 -0.9352 -0.6740 + 136ILE HG1279687 4.622 2.639 19.442 -0.6427 1.3068 1.8734 + 136ILE CD79688 4.746 2.466 19.396 -0.5036 -0.1349 1.1156 + 136ILE HD179689 4.799 2.383 19.448 -0.8538 -0.1351 1.4811 + 136ILE HD279690 4.820 2.519 19.333 -0.0517 -0.2783 1.5213 + 136ILE HD379691 4.681 2.414 19.323 -0.4531 1.4059 -0.0779 + 136ILE C79692 4.699 2.426 19.766 0.5763 -0.3027 0.2909 + 136ILE O79693 4.820 2.417 19.749 -0.4932 0.2365 0.0403 + 137GLU N79694 4.659 2.485 19.881 0.5331 0.2467 0.1513 + 137GLU HN79695 4.568 2.472 19.919 0.1831 -1.0496 -1.0488 + 137GLU CA79696 4.752 2.561 19.959 -0.4847 1.0581 -0.1396 + 137GLU HA79697 4.831 2.591 19.892 -0.2962 1.2334 0.1584 + 137GLU CB79698 4.697 2.687 20.025 -0.2084 -0.4876 0.5061 + 137GLU HB179699 4.759 2.722 20.110 -0.6556 -0.0663 0.6627 + 137GLU HB279700 4.605 2.659 20.080 0.0581 0.9895 1.7692 + 137GLU CG79701 4.692 2.807 19.930 0.2339 -0.3289 0.5279 + 137GLU HG179702 4.637 2.771 19.840 1.3040 -2.4802 0.6557 + 137GLU HG279703 4.793 2.841 19.897 -0.3104 2.2683 1.3800 + 137GLU CD79704 4.618 2.927 19.980 1.1692 -0.2915 -0.3255 + 137GLU OE179705 4.505 2.961 19.929 -0.3616 -0.1333 -0.2591 + 137GLU OE279706 4.665 2.998 20.078 0.0263 0.1334 -0.3944 + 137GLU C79707 4.825 2.475 20.061 0.2273 0.5226 -0.2142 + 137GLU O79708 4.927 2.516 20.123 0.6403 -0.2649 -0.6575 + 138LYS N79709 4.772 2.347 20.078 -0.4731 0.2858 0.2206 + 138LYS HN79710 4.701 2.324 20.011 -1.4868 3.2140 0.1610 + 138LYS CA79711 4.825 2.238 20.157 0.0247 -0.4390 -0.0114 + 138LYS HA79712 4.833 2.277 20.257 -0.0646 -1.3284 0.3495 + 138LYS CB79713 4.748 2.104 20.131 0.2535 0.9644 -0.1976 + 138LYS HB179714 4.803 2.026 20.187 0.3192 1.3501 0.2783 + 138LYS HB279715 4.763 2.075 20.025 1.1700 1.1307 -0.1207 + 138LYS CG79716 4.604 2.098 20.178 -0.0972 -0.4770 0.0745 + 138LYS HG179717 4.555 2.006 20.138 -1.7383 1.0211 -1.6201 + 138LYS HG279718 4.541 2.179 20.134 -2.3047 -2.4238 -0.5889 + 138LYS CD79719 4.604 2.106 20.326 -0.2895 -0.0688 0.0749 + 138LYS HD179720 4.691 2.164 20.366 0.6130 2.7434 -5.0666 + 138LYS HD279721 4.627 2.005 20.365 -2.3109 -1.1689 -1.4231 + 138LYS CE79722 4.471 2.153 20.381 0.3913 1.1986 -0.2592 + 138LYS HE179723 4.430 2.246 20.337 -1.5998 0.9511 0.9446 + 138LYS HE279724 4.473 2.177 20.489 -1.1348 -0.9597 0.3156 + 138LYS NZ79725 4.367 2.047 20.365 -0.5717 0.1961 0.1118 + 138LYS HZ179726 4.271 2.079 20.385 -0.4484 -0.3372 1.6661 + 138LYS HZ279727 4.384 1.978 20.442 1.7128 -0.5258 -0.9305 + 138LYS HZ379728 4.367 2.008 20.269 0.3066 0.2251 0.0849 + 138LYS C79729 4.974 2.208 20.121 0.6081 -0.3660 0.0381 + 138LYS O79730 5.029 2.220 20.011 0.4301 -0.0223 -0.4733 + 139THR N79731 5.058 2.160 20.220 0.6317 -0.1912 -0.2196 + 139THR HN79732 5.031 2.150 20.315 0.8938 -2.6475 -0.3494 + 139THR CA79733 5.203 2.158 20.194 0.8338 -0.4610 0.4436 + 139THR HA79734 5.221 2.247 20.135 1.4084 -1.1562 -0.4666 + 139THR CB79735 5.292 2.167 20.326 -0.0252 -0.0371 0.9085 + 139THR HB79736 5.396 2.139 20.301 0.0988 0.3906 0.9362 + 139THR OG179737 5.238 2.079 20.425 -0.1485 -0.3655 -0.0894 + 139THR HG179738 5.266 1.990 20.401 -0.2542 -0.7244 1.0658 + 139THR CG279739 5.293 2.308 20.392 -0.5734 -0.1425 0.3419 + 139THR HG2179740 5.351 2.374 20.324 0.7346 0.3106 1.8520 + 139THR HG2279741 5.347 2.308 20.489 1.1095 0.5602 -0.5612 + 139THR HG2379742 5.194 2.357 20.406 0.4029 1.6628 1.1993 + 139THR C79743 5.234 2.029 20.125 0.4398 -0.4310 0.1631 + 139THR O79744 5.346 2.015 20.084 0.3048 -0.3633 -0.2364 + 140TYR N79745 5.133 1.935 20.097 0.3015 0.1126 -0.0613 + 140TYR HN79746 5.045 1.933 20.144 0.0289 0.2953 -0.5584 + 140TYR CA79747 5.152 1.819 20.019 -0.4923 -0.4462 -0.2171 + 140TYR HA79748 5.259 1.806 20.014 -0.1600 1.9090 -0.5807 + 140TYR CB79749 5.088 1.689 20.086 0.2731 0.3848 -0.1864 + 140TYR HB179750 5.154 1.649 20.166 1.0763 1.9149 -0.0453 + 140TYR HB279751 5.074 1.608 20.011 0.5786 -1.4463 1.6348 + 140TYR CG79752 4.950 1.708 20.144 0.2160 -0.4268 0.8025 + 140TYR CD179753 4.924 1.695 20.281 0.4569 0.1031 -0.6251 + 140TYR HD179754 4.997 1.661 20.354 1.6057 1.2938 -1.1680 + 140TYR CE179755 4.792 1.692 20.334 1.1451 0.1213 0.0227 + 140TYR HE179756 4.765 1.675 20.437 -1.3665 -2.4808 -0.9142 + 140TYR CZ79757 4.691 1.738 20.255 0.3943 -0.1395 0.4940 + 140TYR OH79758 4.557 1.754 20.308 -0.3388 0.5473 0.1970 + 140TYR HH79759 4.502 1.779 20.233 1.9868 0.7133 -1.5912 + 140TYR CD279760 4.837 1.756 20.059 0.4444 0.7347 -0.2984 + 140TYR HD279761 4.856 1.773 19.955 2.3017 0.0420 -0.1085 + 140TYR CE279762 4.711 1.762 20.118 0.4826 -0.2926 -1.1773 + 140TYR HE279763 4.629 1.793 20.056 0.3641 0.0928 -0.8346 + 140TYR C79764 5.099 1.839 19.877 -0.5238 -0.1130 0.8369 + 140TYR O79765 5.096 1.744 19.800 0.0495 -0.0492 0.1139 + 141SER N79766 5.065 1.961 19.841 -0.6168 0.0685 -0.0171 + 141SER HN79767 5.040 2.023 19.915 0.3075 -0.5871 0.8616 + 141SER CA79768 5.008 2.006 19.717 -0.2093 0.7849 -0.0067 + 141SER HA79769 4.999 1.922 19.650 0.4636 0.1721 0.6573 + 141SER CB79770 4.877 2.069 19.750 -0.6353 0.3187 -0.2920 + 141SER HB179771 4.834 2.130 19.668 0.9259 -0.8404 -2.0549 + 141SER HB279772 4.886 2.146 19.830 0.3783 0.2076 -0.2869 + 141SER OG79773 4.784 1.970 19.787 -0.1063 0.0808 -0.0917 + 141SER HG179774 4.712 2.025 19.816 -0.2163 -1.0981 2.0579 + 141SER C79775 5.089 2.118 19.655 0.0556 0.4650 -0.0651 + 141SER O79776 5.035 2.200 19.582 -0.4695 0.2650 0.5448 + 142LEU N79777 5.220 2.114 19.687 -0.6159 0.0357 0.0878 + 142LEU HN79778 5.260 2.048 19.750 1.0169 2.0927 1.3698 + 142LEU CA79779 5.314 2.213 19.639 -0.3962 -0.4525 1.3622 + 142LEU HA79780 5.257 2.298 19.606 1.2845 -0.0711 -0.7619 + 142LEU CB79781 5.418 2.253 19.745 -0.0159 0.0987 1.0206 + 142LEU HB179782 5.484 2.326 19.693 1.8650 -1.2606 1.4073 + 142LEU HB279783 5.477 2.165 19.781 -0.4616 -1.3509 -1.5632 + 142LEU CG79784 5.355 2.316 19.868 0.1559 0.1261 0.0347 + 142LEU HG79785 5.283 2.244 19.913 -1.8907 1.5644 -0.7819 + 142LEU CD179786 5.459 2.363 19.963 -0.2881 0.4439 0.2620 + 142LEU HD1179787 5.519 2.277 20.001 0.2334 1.2717 1.3912 + 142LEU HD1279788 5.428 2.430 20.046 0.0960 0.7340 0.1747 + 142LEU HD1379789 5.534 2.419 19.903 -1.5910 0.7257 -1.1347 + 142LEU CD279790 5.283 2.435 19.826 0.5400 0.0100 -0.4402 + 142LEU HD2179791 5.191 2.418 19.766 -0.5812 -1.8399 1.6281 + 142LEU HD2279792 5.343 2.511 19.771 0.5844 0.7258 0.5661 + 142LEU HD2379793 5.244 2.493 19.912 -1.8830 0.3897 -1.7295 + 142LEU C79794 5.386 2.158 19.516 -0.3179 0.0584 0.5617 + 142LEU O79795 5.472 2.220 19.453 -0.4466 -0.1376 -0.0585 + 143GLY N79796 5.346 2.033 19.475 -0.5032 0.3520 0.2227 + 143GLY HN79797 5.277 1.990 19.532 0.4504 0.6162 1.6192 + 143GLY CA79798 5.419 1.975 19.360 -0.3478 -0.2955 -0.2034 + 143GLY HA179799 5.424 2.053 19.286 -2.6786 -0.3718 -0.5039 + 143GLY HA279800 5.362 1.887 19.339 -1.8105 0.7920 -0.9553 + 143GLY C79801 5.558 1.927 19.386 -0.4549 0.5793 0.6782 + 143GLY O79802 5.602 1.917 19.503 -0.4949 0.1620 0.2672 + 144GLY N79803 5.626 1.896 19.275 0.1286 -0.0042 -0.6388 + 144GLY HN79804 5.590 1.914 19.184 0.6782 -1.1205 -1.0996 + 144GLY CA79805 5.773 1.873 19.270 0.0933 0.2125 0.5722 + 144GLY HA179806 5.801 1.847 19.169 -2.4687 -0.6867 0.0351 + 144GLY HA279807 5.788 1.787 19.334 -1.4785 1.3702 2.6316 + 144GLY C79808 5.858 1.993 19.318 0.0362 -0.4531 -0.3007 + 144GLY O79809 5.821 2.108 19.295 -0.0990 0.0235 -0.1792 + 145CYS N79810 5.979 1.970 19.375 0.6202 0.0804 -0.0864 + 145CYS HN79811 6.012 1.876 19.380 -0.5414 -0.2859 1.3541 + 145CYS CA79812 6.051 2.082 19.434 0.3269 -0.0034 -0.1791 + 145CYS HA79813 5.978 2.148 19.478 0.9204 1.3190 -1.1138 + 145CYS CB79814 6.147 2.031 19.544 -0.2886 0.2757 -0.0703 + 145CYS HB179815 6.219 1.959 19.499 -1.3846 -0.9359 0.0350 + 145CYS HB279816 6.080 1.972 19.610 0.8585 0.3248 1.1721 + 145CYS SG79817 6.242 2.162 19.630 -0.0946 -0.0564 -0.2842 + 145CYS HG179818 6.142 2.188 19.713 -1.0738 -0.7664 -1.2150 + 145CYS C79819 6.137 2.165 19.329 -0.7722 -1.2987 0.0320 + 145CYS O79820 6.241 2.126 19.281 0.5708 0.2351 -0.1339 + 146THR N79821 6.090 2.286 19.297 0.0624 0.2894 0.0135 + 146THR HN79822 5.999 2.316 19.324 -1.5582 -0.8293 -3.5338 + 146THR CA79823 6.156 2.370 19.208 -0.7769 -0.3043 0.3735 + 146THR HA79824 6.229 2.311 19.155 0.9397 1.2336 0.9488 + 146THR CB79825 6.058 2.428 19.100 -0.9459 0.3571 0.5133 + 146THR HB79826 6.104 2.504 19.034 -1.9533 1.6759 1.2790 + 146THR OG179827 5.944 2.476 19.159 -0.4232 -0.4267 -0.3895 + 146THR HG179828 5.954 2.571 19.146 -1.9526 -0.0401 0.9671 + 146THR CG279829 6.010 2.301 19.022 0.4112 1.0946 -0.5769 + 146THR HG2179830 5.951 2.230 19.084 1.7278 -0.3172 -0.8736 + 146THR HG2279831 6.102 2.256 18.977 0.7396 -0.1668 1.2547 + 146THR HG2379832 5.941 2.334 18.941 -1.9291 -2.4022 -0.1928 + 146THR C79833 6.242 2.471 19.270 0.3629 -0.6832 0.1232 + 146THR O79834 6.269 2.584 19.215 0.7390 0.0908 0.0739 + 147LEU N79835 6.279 2.439 19.397 -0.0959 -0.2016 0.8539 + 147LEU HN79836 6.253 2.349 19.430 -2.0032 -0.2742 -0.6576 + 147LEU CA79837 6.338 2.537 19.490 -0.1732 1.2201 0.1309 + 147LEU HA79838 6.337 2.632 19.438 -2.3156 1.1424 -0.0505 + 147LEU CB79839 6.253 2.559 19.618 0.1305 0.7746 0.0019 + 147LEU HB179840 6.295 2.651 19.664 0.9834 0.5689 -0.3468 + 147LEU HB279841 6.262 2.473 19.687 -1.3255 -0.0802 -0.8301 + 147LEU CG79842 6.103 2.568 19.593 0.1493 -0.1131 -0.4465 + 147LEU HG79843 6.063 2.478 19.542 -0.2532 -0.0179 -0.3027 + 147LEU CD179844 6.029 2.572 19.729 -0.7900 -0.2569 0.2142 + 147LEU HD1179845 6.077 2.500 19.798 2.7950 1.0075 -0.7454 + 147LEU HD1279846 5.921 2.546 19.722 -0.4469 -1.4277 -1.2787 + 147LEU HD1379847 6.044 2.670 19.778 0.8501 0.2762 -1.2532 + 147LEU CD279848 6.075 2.696 19.511 -0.0320 -0.0159 0.1876 + 147LEU HD2179849 5.976 2.694 19.459 -0.1322 2.7473 0.0905 + 147LEU HD2279850 6.151 2.717 19.433 1.2761 -2.6574 0.6727 + 147LEU HD2379851 6.065 2.785 19.577 0.1758 2.8080 -3.2701 + 147LEU C79852 6.480 2.500 19.553 0.9086 0.2085 0.0392 + 147LEU O79853 6.516 2.387 19.575 0.3710 0.1181 -0.1079 + 148THR N79854 6.552 2.600 19.588 -0.0627 0.2066 -0.1172 + 148THR HN79855 6.532 2.696 19.571 -0.1202 0.1481 -0.3882 + 148THR CA79856 6.683 2.573 19.650 -0.6051 0.1505 0.2431 + 148THR HA79857 6.731 2.481 19.622 0.9801 0.7161 0.9373 + 148THR CB79858 6.788 2.673 19.616 -0.4826 0.4914 0.5784 + 148THR HB79859 6.886 2.645 19.661 0.3640 -1.3319 -2.1770 + 148THR OG179860 6.760 2.808 19.660 0.2578 0.3751 -0.2822 + 148THR HG179861 6.829 2.869 19.634 -0.9919 2.5475 1.1965 + 148THR CG279862 6.797 2.681 19.464 0.3836 -0.4749 -0.4129 + 148THR HG2179863 6.709 2.720 19.408 1.0235 -0.3337 -1.3431 + 148THR HG2279864 6.812 2.578 19.425 2.5074 -0.8859 1.3264 + 148THR HG2379865 6.883 2.738 19.421 -1.0360 0.0012 -2.8499 + 148THR C79866 6.673 2.568 19.798 0.4130 0.3155 0.2441 + 148THR O79867 6.753 2.492 19.856 -0.0759 0.2780 -0.0639 + 149ILE N79868 6.569 2.640 19.852 0.1984 0.4177 0.7698 + 149ILE HN79869 6.526 2.713 19.800 -0.9357 -1.2434 -0.7140 + 149ILE CA79870 6.519 2.606 19.979 -0.7502 -0.1506 0.0167 + 149ILE HA79871 6.555 2.507 20.003 1.5423 -0.3555 -3.6361 + 149ILE CB79872 6.581 2.702 20.093 0.2367 -0.7371 0.1305 + 149ILE HB79873 6.687 2.683 20.068 -0.6000 -1.5831 -3.3897 + 149ILE CG279874 6.551 2.852 20.062 0.0318 -0.6862 0.2318 + 149ILE HG2179875 6.616 2.878 19.976 1.7012 -0.4536 1.5152 + 149ILE HG2279876 6.582 2.925 20.140 3.4240 0.5221 -1.9911 + 149ILE HG2379877 6.441 2.861 20.048 0.3101 1.2666 -1.2583 + 149ILE CG179878 6.549 2.671 20.238 0.3015 0.0092 -0.5020 + 149ILE HG1179879 6.577 2.565 20.253 1.9987 0.3829 -0.7427 + 149ILE HG1279880 6.443 2.685 20.267 0.4838 3.5725 -1.0690 + 149ILE CD79881 6.625 2.763 20.336 -0.2513 -0.1989 -0.7486 + 149ILE HD179882 6.588 2.866 20.320 -0.4741 -0.0995 0.3445 + 149ILE HD279883 6.735 2.758 20.323 -0.1991 0.6649 -0.7068 + 149ILE HD379884 6.610 2.727 20.440 -1.7784 0.7492 -0.6119 + 149ILE C79885 6.369 2.608 19.985 0.3115 -0.0563 -0.3746 + 149ILE O79886 6.304 2.694 19.923 -0.0579 -0.0389 0.5658 + 150VAL N79887 6.308 2.521 20.076 -0.3448 -0.2828 0.2086 + 150VAL HN79888 6.367 2.460 20.130 -0.1199 1.8481 2.5988 + 150VAL CA79889 6.166 2.503 20.101 -0.4108 0.2228 -1.2087 + 150VAL HA79890 6.125 2.457 20.012 -1.0629 1.4386 -1.5590 + 150VAL CB79891 6.144 2.399 20.209 0.4190 0.0948 -0.3256 + 150VAL HB79892 6.039 2.392 20.243 1.8664 -2.5537 4.4491 + 150VAL CG179893 6.181 2.261 20.157 -0.3131 -0.0599 -0.5482 + 150VAL HG1179894 6.168 2.251 20.047 0.7670 0.5030 -0.7416 + 150VAL HG1279895 6.119 2.188 20.213 -2.2086 0.6776 -1.5889 + 150VAL HG1379896 6.291 2.247 20.168 -0.4587 -0.0437 1.3115 + 150VAL CG279897 6.215 2.432 20.342 0.0353 -0.1690 0.6941 + 150VAL HG2179898 6.323 2.459 20.331 0.2580 -0.8568 1.0994 + 150VAL HG2279899 6.211 2.347 20.414 2.2013 -0.3603 0.6807 + 150VAL HG2379900 6.157 2.515 20.387 -2.3776 -0.8772 -0.9101 + 150VAL C79901 6.088 2.628 20.122 0.0211 0.2879 0.2776 + 150VAL O79902 6.138 2.724 20.172 -0.1441 -0.3955 0.0643 + 151ALA N79903 5.963 2.622 20.075 -0.1888 -0.0166 -0.0550 + 151ALA HN79904 5.936 2.547 20.015 1.0200 0.2821 -1.0323 + 151ALA CA79905 5.864 2.723 20.097 -0.5967 0.3975 -0.5239 + 151ALA HA79906 5.913 2.810 20.057 0.8617 -0.3641 -0.4552 + 151ALA CB79907 5.744 2.704 20.001 -0.4376 -0.2329 -0.9582 + 151ALA HB179908 5.777 2.719 19.896 -1.0139 -1.4243 -1.3265 + 151ALA HB279909 5.664 2.778 20.020 -2.3611 -2.2079 -1.0160 + 151ALA HB379910 5.704 2.602 20.022 0.8239 -0.5776 -0.0478 + 151ALA C79911 5.827 2.742 20.242 0.1283 1.0932 -0.7031 + 151ALA O79912 5.842 2.852 20.294 -0.0039 -0.1377 0.1073 + 152PRO N79913 5.779 2.639 20.326 -0.5928 0.0414 0.2433 + 152PRO CD79914 5.743 2.502 20.283 -0.3073 -0.6334 0.2039 + 152PRO HD179915 5.822 2.448 20.225 -0.4423 -1.9880 1.2190 + 152PRO HD279916 5.647 2.497 20.227 -1.6464 0.2457 2.3118 + 152PRO CA79917 5.769 2.659 20.470 0.2963 0.2239 0.3177 + 152PRO HA79918 5.726 2.755 20.495 -2.4682 -0.7814 -0.1741 + 152PRO CB79919 5.678 2.553 20.509 0.1248 -0.3072 -0.0117 + 152PRO HB179920 5.577 2.594 20.488 0.1922 0.2739 0.7607 + 152PRO HB279921 5.686 2.528 20.617 -1.3573 0.1310 0.2241 + 152PRO CG79922 5.729 2.446 20.420 -0.0806 0.3875 0.5592 + 152PRO HG179923 5.833 2.418 20.448 0.5741 2.3572 0.1994 + 152PRO HG279924 5.663 2.357 20.431 1.3235 -0.5662 1.5923 + 152PRO C79925 5.903 2.652 20.551 -0.4463 0.3792 -0.5028 + 152PRO O79926 5.906 2.603 20.666 0.5821 -0.3057 -0.7726 + 153GLY N79927 6.014 2.709 20.497 -0.2717 -0.0143 0.6139 + 153GLY HN79928 6.008 2.747 20.405 -0.1943 -3.2056 -0.8682 + 153GLY CA79929 6.149 2.703 20.555 -0.2056 -0.2351 -0.1746 + 153GLY HA179930 6.219 2.719 20.474 1.8819 2.4591 1.9828 + 153GLY HA279931 6.161 2.613 20.612 2.6426 0.0279 -0.2309 + 153GLY C79932 6.166 2.811 20.664 0.2445 0.3890 -0.2831 + 153GLY O79933 6.060 2.854 20.722 -0.1388 -0.4775 0.8473 + 154PRO N79934 6.281 2.853 20.686 -0.2015 -0.3693 0.1724 + 154PRO CD79935 6.403 2.779 20.652 0.3507 0.0248 0.2575 + 154PRO HD179936 6.426 2.794 20.544 0.0298 -3.1076 -0.3520 + 154PRO HD279937 6.375 2.671 20.655 3.3070 -1.0487 -3.4857 + 154PRO CA79938 6.308 2.966 20.779 -0.1438 0.3041 -0.0023 + 154PRO HA79939 6.285 2.924 20.875 0.3978 -0.8476 -0.3579 + 154PRO CB79940 6.459 2.979 20.765 -0.4887 0.9753 0.0220 + 154PRO HB179941 6.500 3.036 20.852 0.9629 3.3902 -2.0875 + 154PRO HB279942 6.487 3.034 20.672 -0.4731 2.4775 0.8768 + 154PRO CG79943 6.510 2.837 20.738 -0.2515 -0.3319 0.2763 + 154PRO HG179944 6.604 2.863 20.686 0.6266 -2.5998 0.6178 + 154PRO HG279945 6.522 2.782 20.834 -1.7532 2.4167 2.1863 + 154PRO C79946 6.230 3.092 20.768 -0.0550 0.2681 0.6055 + 154PRO O79947 6.229 3.158 20.664 0.2182 -0.5541 0.4789 + 155HSD N79948 6.171 3.126 20.892 0.0733 -0.1297 0.1759 + 155HSD HN79949 6.168 3.065 20.971 0.4166 1.5245 1.5197 + 155HSD CA79950 6.093 3.245 20.921 0.3091 -0.3244 -0.0950 + 155HSD HA79951 6.003 3.261 20.865 0.1281 -1.1086 -0.0472 + 155HSD CB79952 6.042 3.232 21.075 0.1894 -0.5869 0.5058 + 155HSD HB179953 5.956 3.301 21.087 0.9266 0.1078 1.9482 + 155HSD HB279954 6.119 3.278 21.141 -0.7727 -0.5095 1.5952 + 155HSD ND179955 6.106 3.014 21.191 0.3324 0.2459 -0.4510 + 155HSD HD179956 6.190 3.050 21.233 -0.8847 2.2673 0.3860 + 155HSD CG79957 6.015 3.100 21.124 0.6714 0.2640 -1.0146 + 155HSD CE179958 6.041 2.900 21.207 -0.4606 0.9089 -1.7026 + 155HSD HE179959 6.079 2.808 21.254 -0.6616 1.8618 0.4618 + 155HSD NE279960 5.916 2.906 21.175 -0.1194 0.4295 -0.3681 + 155HSD CD279961 5.895 3.032 21.118 0.1295 -0.4720 0.3228 + 155HSD HD279962 5.798 3.070 21.090 -0.1516 -0.1291 1.6906 + 155HSD C79963 6.183 3.369 20.905 0.1704 0.6305 0.1385 + 155HSD O79964 6.127 3.476 20.884 0.1487 0.1970 -0.2397 + 156GLY N79965 6.317 3.352 20.931 0.6578 -0.0551 -0.0442 + 156GLY HN79966 6.362 3.264 20.943 1.5471 0.7095 3.2499 + 156GLY CA79967 6.407 3.467 20.931 -0.5356 -0.1019 -0.0147 + 156GLY HA179968 6.434 3.468 21.035 -1.1874 -2.3830 0.2412 + 156GLY HA279969 6.360 3.556 20.892 0.1457 0.2741 -0.0006 + 156GLY C79970 6.530 3.436 20.846 -0.5404 -0.6604 -0.6709 + 156GLY O79971 6.528 3.328 20.785 -0.5226 0.3499 0.0553 + 157PRO N79972 6.629 3.524 20.830 0.6888 0.9268 0.2228 + 157PRO CD79973 6.626 3.663 20.875 -0.4092 -0.1946 0.5482 + 157PRO HD179974 6.621 3.667 20.986 -2.4643 -2.6406 0.6587 + 157PRO HD279975 6.538 3.712 20.828 1.6133 0.0461 -3.4646 + 157PRO CA79976 6.759 3.496 20.754 0.6248 0.2414 0.2682 + 157PRO HA79977 6.723 3.493 20.652 0.3325 -1.2182 0.3893 + 157PRO CB79978 6.848 3.613 20.796 -0.5865 0.1742 0.1178 + 157PRO HB179979 6.936 3.636 20.732 -0.9690 -1.4552 -1.0439 + 157PRO HB279980 6.896 3.591 20.894 0.0207 -0.1498 -0.2461 + 157PRO CG79981 6.753 3.727 20.812 0.2112 -0.0320 -0.0695 + 157PRO HG179982 6.802 3.797 20.883 -0.4285 -1.3626 1.7592 + 157PRO HG279983 6.734 3.783 20.718 0.4628 2.4331 1.2639 + 157PRO C79984 6.828 3.365 20.768 0.1472 0.1370 0.0302 + 157PRO O79985 6.831 3.308 20.878 0.3266 -0.4286 -0.9022 + 158THR N79986 6.868 3.305 20.659 0.0626 0.2183 -0.2450 + 158THR HN79987 6.846 3.362 20.581 0.5936 2.2314 0.9820 + 158THR CA79988 6.930 3.173 20.661 -0.0005 0.1130 0.3679 + 158THR HA79989 6.969 3.154 20.760 0.8200 2.7136 0.6295 + 158THR CB79990 6.833 3.057 20.630 -0.1665 0.1766 -0.2108 + 158THR HB79991 6.764 3.058 20.718 0.6146 -0.9362 0.4419 + 158THR OG179992 6.894 2.927 20.629 0.1805 -0.1132 -0.2943 + 158THR HG179993 6.948 2.925 20.550 1.4056 0.0789 0.5043 + 158THR CG279994 6.759 3.080 20.498 -0.0532 -0.0817 0.0135 + 158THR HG2179995 6.834 3.065 20.417 1.8749 -0.6259 1.8332 + 158THR HG2279996 6.710 3.179 20.501 1.7404 0.8678 -0.3798 + 158THR HG2379997 6.683 2.999 20.490 -1.4723 1.3588 -3.1749 + 158THR C79998 7.054 3.171 20.571 -0.9532 0.2833 -0.5448 + 158THR O79999 7.053 3.214 20.458 -0.0771 -0.0428 0.7338 + 159VAL N80000 7.167 3.120 20.622 -0.3833 0.2556 0.0498 + 159VAL HN80001 7.173 3.102 20.720 -1.5914 0.8391 0.2481 + 159VAL CA80002 7.281 3.069 20.537 -0.8346 0.0524 0.2691 + 159VAL HA80003 7.317 3.148 20.472 1.6303 0.7079 2.2676 + 159VAL CB80004 7.407 3.031 20.608 0.0402 -0.3978 0.1447 + 159VAL HB80005 7.384 2.965 20.695 -0.0818 -1.0628 -0.3813 + 159VAL CG180006 7.505 2.950 20.516 0.8475 -0.2131 0.6850 + 159VAL HG1180007 7.450 2.858 20.485 -3.0338 1.8936 0.6301 + 159VAL HG1280008 7.599 2.916 20.564 0.0365 -4.7906 -0.4377 + 159VAL HG1380009 7.530 3.009 20.425 -0.8497 0.3548 0.5447 + 159VAL CG280010 7.469 3.160 20.663 -0.3655 -0.5446 -0.2278 + 159VAL HG2180011 7.504 3.222 20.578 -1.1354 -0.8315 -0.7581 + 159VAL HG2280012 7.557 3.133 20.726 -0.4853 -0.6928 -0.1215 + 159VAL HG2380013 7.386 3.216 20.711 0.9405 1.5291 -0.2910 + 159VAL C80014 7.231 2.947 20.457 -1.0160 -0.7362 0.2540 + 159VAL O80015 7.176 2.845 20.509 -0.5387 -0.0879 -0.0086 + 160ILE N80016 7.246 2.958 20.323 -0.1526 -0.3711 0.2293 + 160ILE HN80017 7.286 3.041 20.285 2.1283 -1.3412 0.3396 + 160ILE CA80018 7.201 2.865 20.220 -0.2291 -0.4426 0.2113 + 160ILE HA80019 7.216 2.762 20.245 0.9184 0.0895 1.8931 + 160ILE CB80020 7.050 2.895 20.188 0.4088 0.3910 0.5715 + 160ILE HB80021 6.993 2.909 20.283 -2.4623 0.3136 -1.0503 + 160ILE CG280022 7.033 3.029 20.112 -0.0613 0.0250 -0.0612 + 160ILE HG2180023 6.923 3.038 20.103 0.0661 0.6271 -1.1480 + 160ILE HG2280024 7.069 3.053 20.010 -1.6773 -1.1869 -0.9729 + 160ILE HG2380025 7.071 3.112 20.175 0.2526 0.2541 -0.5462 + 160ILE CG180026 6.984 2.782 20.106 0.1969 0.7996 0.3358 + 160ILE HG1180027 7.013 2.761 20.001 0.3958 -1.0894 0.7303 + 160ILE HG1280028 6.881 2.823 20.101 0.4069 1.1709 -2.7032 + 160ILE CD80029 6.978 2.644 20.176 0.5529 0.5397 -0.3137 + 160ILE HD180030 6.891 2.578 20.154 -1.2753 0.2388 5.9525 + 160ILE HD280031 6.968 2.658 20.286 2.0191 -1.1008 0.0667 + 160ILE HD380032 7.067 2.584 20.149 -0.1584 -0.2593 -0.9665 + 160ILE C80033 7.279 2.896 20.088 -0.2075 0.7647 -0.3322 + 160ILE O80034 7.263 2.826 19.987 -0.0521 0.2042 -0.6199 + 161GLY N80035 7.386 2.984 20.084 -0.9311 0.3401 -0.4238 + 161GLY HN80036 7.402 3.043 20.164 -0.2777 0.1694 -0.4167 + 161GLY CA80037 7.480 3.004 19.970 0.2004 -0.7223 -0.0920 + 161GLY HA180038 7.551 3.065 20.024 -1.2931 -0.7301 2.0504 + 161GLY HA280039 7.427 3.049 19.887 0.2483 1.6236 1.0626 + 161GLY C80040 7.564 2.888 19.918 1.0963 -0.9331 0.2545 + 161GLY O80041 7.585 2.875 19.796 -0.1968 -0.1681 -0.0140 + 162LEU N80042 7.620 2.806 20.003 -0.0455 0.5499 -0.2050 + 162LEU HN80043 7.614 2.820 20.101 0.5785 0.2927 -0.1307 + 162LEU CA80044 7.686 2.682 19.964 0.0999 -0.3276 0.5070 + 162LEU HA80045 7.755 2.693 19.882 1.8724 -3.9655 1.3043 + 162LEU CB80046 7.767 2.612 20.073 0.3360 -0.0494 -0.0462 + 162LEU HB180047 7.700 2.576 20.155 2.0530 -3.1749 0.1543 + 162LEU HB280048 7.841 2.685 20.112 0.9802 -0.8855 0.3396 + 162LEU CG80049 7.851 2.491 20.041 0.0886 -0.0907 -0.1786 + 162LEU HG80050 7.791 2.405 20.004 0.2401 0.0860 -0.8520 + 162LEU CD180051 7.967 2.522 19.954 0.1041 0.2891 0.8052 + 162LEU HD1180052 7.925 2.562 19.859 -0.5732 0.4864 1.1847 + 162LEU HD1280053 8.020 2.428 19.929 -1.3479 -0.4870 0.5066 + 162LEU HD1380054 8.027 2.604 19.998 -0.6350 -0.5361 3.5531 + 162LEU CD280055 7.909 2.443 20.176 -0.1980 0.3360 0.0916 + 162LEU HD2180056 7.985 2.517 20.207 -1.4300 1.1481 1.2693 + 162LEU HD2280057 7.961 2.348 20.148 -3.0704 -1.5323 0.6238 + 162LEU HD2380058 7.843 2.424 20.263 0.7406 -0.7566 0.5918 + 162LEU C80059 7.592 2.587 19.899 0.5792 -0.0433 -0.6271 + 162LEU O80060 7.615 2.539 19.791 0.1001 0.2165 0.2014 + 163GLU N80061 7.477 2.558 19.962 -0.0358 0.1659 0.1840 + 163GLU HN80062 7.452 2.592 20.053 -4.3615 -0.0126 -0.7133 + 163GLU CA80063 7.375 2.471 19.909 1.0219 0.2476 0.5020 + 163GLU HA80064 7.413 2.373 19.884 0.1667 -0.3881 1.5934 + 163GLU CB80065 7.253 2.443 19.999 0.3102 -0.1060 0.0074 + 163GLU HB180066 7.179 2.378 19.947 -0.5606 -0.2143 1.3334 + 163GLU HB280067 7.205 2.542 20.018 -0.3217 -0.3577 -0.2300 + 163GLU CG80068 7.287 2.372 20.127 0.6040 0.5759 -0.6679 + 163GLU HG180069 7.355 2.429 20.195 -1.9164 -0.0263 2.6092 + 163GLU HG280070 7.339 2.277 20.103 -2.3160 -1.9454 2.1482 + 163GLU CD80071 7.156 2.341 20.198 -0.6385 0.1963 0.0218 + 163GLU OE180072 7.128 2.389 20.312 0.0138 -0.3449 0.3701 + 163GLU OE280073 7.073 2.269 20.139 0.1030 0.3670 0.2226 + 163GLU C80074 7.320 2.524 19.773 -0.0932 -0.2330 -1.2004 + 163GLU O80075 7.315 2.453 19.673 -0.9642 0.1341 -0.1019 + 164THR N80076 7.291 2.656 19.772 -0.1077 -0.0366 -0.3761 + 164THR HN80077 7.289 2.707 19.857 -3.8929 1.6023 -1.2400 + 164THR CA80078 7.258 2.737 19.648 -0.3935 0.1413 -0.8529 + 164THR HA80079 7.171 2.693 19.601 -0.1308 1.6079 -2.8272 + 164THR CB80080 7.244 2.883 19.677 -0.0397 0.4341 0.1334 + 164THR HB80081 7.325 2.923 19.740 0.6806 0.1915 -0.6232 + 164THR OG180082 7.124 2.903 19.740 0.4529 0.2052 0.0308 + 164THR HG180083 7.136 2.910 19.834 -0.9923 -0.4111 0.2908 + 164THR CG280084 7.245 2.970 19.553 -0.4426 0.3127 0.4032 + 164THR HG2180085 7.349 2.984 19.516 -0.9273 1.1689 -0.6999 + 164THR HG2280086 7.209 3.071 19.582 1.4186 0.8270 1.0305 + 164THR HG2380087 7.177 2.928 19.475 -0.7215 1.1665 0.1801 + 164THR C80088 7.362 2.722 19.533 0.4204 0.4939 -0.0711 + 164THR O80089 7.326 2.686 19.423 0.0463 0.2616 0.2451 + 165ASN N80090 7.492 2.746 19.563 0.4754 0.4301 -0.0512 + 165ASN HN80091 7.526 2.773 19.653 0.8663 0.8265 -0.3095 + 165ASN CA80092 7.593 2.751 19.462 0.4131 -0.6264 0.4269 + 165ASN HA80093 7.548 2.790 19.371 2.1552 0.8502 0.1554 + 165ASN CB80094 7.719 2.828 19.497 -0.1553 -0.2157 -0.4443 + 165ASN HB180095 7.797 2.812 19.420 0.7950 0.7953 0.2671 + 165ASN HB280096 7.754 2.788 19.595 -0.2932 1.2727 0.2389 + 165ASN CG80097 7.694 2.979 19.499 0.8112 -0.7615 0.2436 + 165ASN OD180098 7.586 3.037 19.482 0.5990 0.2612 -0.0229 + 165ASN ND280099 7.803 3.059 19.529 0.4400 0.1826 0.5661 + 165ASN HD2180100 7.791 3.158 19.535 -0.2486 0.0674 1.5360 + 165ASN HD2280101 7.874 3.011 19.581 1.2592 -0.6992 -1.2779 + 165ASN C80102 7.641 2.612 19.412 -0.2252 0.3127 0.5513 + 165ASN O80103 7.670 2.597 19.293 -0.8187 0.1008 0.3135 + 166GLN N80104 7.646 2.512 19.503 0.1180 -0.2468 0.0110 + 166GLN HN80105 7.616 2.515 19.599 -0.3105 -0.2695 -0.1187 + 166GLN CA80106 7.673 2.371 19.467 0.2001 -0.3851 0.2153 + 166GLN HA80107 7.764 2.369 19.411 -1.4338 2.0760 -2.7970 + 166GLN CB80108 7.697 2.290 19.603 0.2792 -0.1899 0.4111 + 166GLN HB180109 7.613 2.326 19.667 0.7877 2.7089 -0.4141 + 166GLN HB280110 7.786 2.322 19.662 1.0443 1.4105 -1.5016 + 166GLN CG80111 7.715 2.135 19.588 -0.1056 0.6967 0.1744 + 166GLN HG180112 7.632 2.081 19.537 0.9621 -1.5644 0.7313 + 166GLN HG280113 7.721 2.089 19.689 -0.1904 1.0465 0.3417 + 166GLN CD80114 7.842 2.080 19.515 0.6139 -0.0535 0.0713 + 166GLN OE180115 7.828 2.003 19.423 -0.3143 -0.1047 -0.0092 + 166GLN NE280116 7.959 2.131 19.560 -0.4042 0.1722 -0.1358 + 166GLN HE2180117 8.039 2.088 19.519 -0.3028 1.2079 -1.0945 + 166GLN HE2280118 7.956 2.174 19.650 0.7745 -1.3498 0.6612 + 166GLN C80119 7.553 2.312 19.388 -0.4112 0.5389 -0.3191 + 166GLN O80120 7.582 2.229 19.297 0.2723 0.0822 -0.4052 + 167ALA N80121 7.431 2.350 19.420 0.3711 -0.6048 0.5423 + 167ALA HN80122 7.408 2.402 19.501 -0.2899 -0.7846 0.4764 + 167ALA CA80123 7.321 2.318 19.332 0.5086 0.4085 -0.2706 + 167ALA HA80124 7.317 2.213 19.309 -1.0845 0.2580 0.4932 + 167ALA CB80125 7.184 2.361 19.386 0.0426 -0.2949 0.6589 + 167ALA HB180126 7.099 2.368 19.314 1.2759 -0.6913 -0.8882 + 167ALA HB280127 7.200 2.455 19.442 0.0886 -1.6201 2.9923 + 167ALA HB380128 7.154 2.291 19.466 -1.3150 1.5227 1.8118 + 167ALA C80129 7.337 2.379 19.192 1.3211 -0.7216 0.2799 + 167ALA O80130 7.305 2.321 19.089 0.0037 0.5552 -0.2133 + 168LEU N80131 7.386 2.498 19.185 -0.1572 0.6133 -0.6833 + 168LEU HN80132 7.407 2.552 19.267 -1.3922 1.5647 -0.9555 + 168LEU CA80133 7.414 2.568 19.059 -0.4253 0.5584 0.3169 + 168LEU HA80134 7.333 2.547 18.991 -0.5678 2.4679 -0.1540 + 168LEU CB80135 7.444 2.717 19.065 -0.5342 -0.2515 0.6578 + 168LEU HB180136 7.528 2.741 19.134 0.4747 -0.0785 -0.5941 + 168LEU HB280137 7.355 2.775 19.098 -0.0779 1.8946 -1.5302 + 168LEU CG80138 7.487 2.789 18.932 0.2546 0.0432 -0.2261 + 168LEU HG80139 7.577 2.742 18.887 -0.0533 -0.4949 -0.2874 + 168LEU CD180140 7.370 2.782 18.833 -0.8723 0.4972 0.3760 + 168LEU HD1180141 7.415 2.822 18.739 -1.0523 -1.5081 -0.6196 + 168LEU HD1280142 7.279 2.843 18.850 -1.6565 -0.5208 -0.0475 + 168LEU HD1380143 7.338 2.676 18.829 -2.0783 0.8911 -1.0879 + 168LEU CD280144 7.528 2.934 18.958 -0.1232 0.6555 -0.0297 + 168LEU HD2180145 7.553 2.987 18.863 0.7746 -0.8199 -0.6520 + 168LEU HD2280146 7.617 2.939 19.024 1.2216 -0.6625 -1.6371 + 168LEU HD2380147 7.444 2.985 19.009 -1.3033 -0.7287 -0.5271 + 168LEU C80148 7.520 2.497 18.975 0.7185 -0.1712 -0.3926 + 168LEU O80149 7.507 2.478 18.853 0.3560 0.4406 -0.0651 + 169TRP N80150 7.622 2.446 19.039 -0.2324 -0.7483 -0.2958 + 169TRP HN80151 7.646 2.474 19.132 0.0527 -0.9632 -0.3024 + 169TRP CA80152 7.723 2.357 18.977 0.0988 -0.2933 0.6185 + 169TRP HA80153 7.768 2.412 18.895 -0.6356 -1.0950 -0.3422 + 169TRP CB80154 7.826 2.320 19.091 0.4313 -0.1635 0.9167 + 169TRP HB180155 7.774 2.257 19.166 0.6645 -1.3589 0.1080 + 169TRP HB280156 7.853 2.413 19.147 -2.9088 1.2681 0.3401 + 169TRP CG80157 7.948 2.247 19.057 0.4884 0.2964 0.7138 + 169TRP CD180158 8.008 2.158 19.146 -0.4900 0.4072 0.3693 + 169TRP HD180159 7.950 2.115 19.226 -0.1468 1.9214 1.4589 + 169TRP NE180160 8.133 2.114 19.093 -0.1780 -0.4127 0.0915 + 169TRP HE180161 8.196 2.055 19.140 -0.5115 0.8408 2.1989 + 169TRP CE280162 8.137 2.161 18.962 -0.0022 0.6209 -0.3786 + 169TRP CD280163 8.030 2.245 18.939 0.4927 -0.3414 -0.8874 + 169TRP CE380164 8.022 2.313 18.816 -0.5929 0.0305 0.9054 + 169TRP HE380165 7.950 2.390 18.790 -1.3239 -0.7315 0.6369 + 169TRP CZ380166 8.112 2.274 18.712 0.3292 0.2174 -0.9677 + 169TRP HZ380167 8.099 2.319 18.615 -1.0766 -0.7307 -1.2621 + 169TRP CZ280168 8.235 2.139 18.861 -0.1092 0.2399 -0.1142 + 169TRP HZ280169 8.319 2.074 18.883 -1.9119 -1.7674 1.2143 + 169TRP CH280170 8.216 2.190 18.734 0.2940 -0.0782 0.4060 + 169TRP HH280171 8.292 2.177 18.658 -0.8517 -0.6430 -0.6780 + 169TRP C80172 7.665 2.232 18.922 -0.1851 -0.1974 -0.2035 + 169TRP O80173 7.685 2.203 18.806 0.1010 0.0916 -0.1204 + 170LEU N80174 7.577 2.165 19.002 -0.5369 0.2448 -0.5853 + 170LEU HN80175 7.566 2.186 19.099 1.3625 3.0205 -0.8609 + 170LEU CA80176 7.511 2.044 18.952 0.2407 0.6112 0.0947 + 170LEU HA80177 7.586 1.975 18.919 0.8799 0.2374 2.2076 + 170LEU CB80178 7.446 1.972 19.068 -0.0816 -0.0407 -0.4521 + 170LEU HB180179 7.389 2.044 19.131 0.5075 -0.7764 0.9735 + 170LEU HB280180 7.533 1.946 19.131 -1.2445 0.3502 1.4093 + 170LEU CG80181 7.374 1.839 19.045 -0.5626 0.0745 0.0162 + 170LEU HG80182 7.284 1.849 18.980 0.7932 0.2325 -1.9020 + 170LEU CD180183 7.476 1.737 18.989 0.2588 -0.2218 -0.0014 + 170LEU HD1180184 7.508 1.757 18.885 -1.2364 0.7167 -0.3063 + 170LEU HD1280185 7.420 1.641 18.980 0.7456 -0.8150 2.5548 + 170LEU HD1380186 7.559 1.720 19.061 -0.5753 -1.4385 0.7166 + 170LEU CD280187 7.316 1.804 19.182 0.2659 0.0131 0.2150 + 170LEU HD2180188 7.227 1.741 19.163 0.2602 -0.5152 1.8285 + 170LEU HD2280189 7.295 1.898 19.237 1.2050 0.5593 -0.3203 + 170LEU HD2380190 7.385 1.751 19.252 -0.9728 -1.0137 0.6914 + 170LEU C80191 7.416 2.069 18.831 0.0370 -0.4328 -0.1621 + 170LEU O80192 7.412 1.987 18.739 0.0897 -0.3397 -0.4604 + 171GLU N80193 7.338 2.179 18.835 0.3829 0.5435 0.0998 + 171GLU HN80194 7.322 2.232 18.917 0.1515 -2.3797 2.0995 + 171GLU CA80195 7.252 2.205 18.713 -0.4228 0.4330 -0.4646 + 171GLU HA80196 7.177 2.130 18.697 -1.6347 1.3576 0.6505 + 171GLU CB80197 7.163 2.332 18.739 -0.4169 -0.0679 -0.9934 + 171GLU HB180198 7.128 2.385 18.648 -0.7731 3.5009 1.0397 + 171GLU HB280199 7.236 2.406 18.777 -0.8178 -0.3893 0.4625 + 171GLU CG80200 7.052 2.314 18.842 -0.2339 0.8019 -0.1573 + 171GLU HG180201 7.018 2.417 18.868 0.4850 0.9570 0.2073 + 171GLU HG280202 7.093 2.260 18.930 1.8769 -0.0037 -1.5500 + 171GLU CD80203 6.939 2.248 18.776 -0.2726 0.4813 0.1204 + 171GLU OE180204 6.897 2.273 18.664 0.1965 0.6260 0.3054 + 171GLU OE280205 6.887 2.149 18.831 0.7331 0.3452 -0.4602 + 171GLU C80206 7.329 2.221 18.589 -0.4143 0.2380 -0.4753 + 171GLU O80207 7.279 2.174 18.488 -0.0970 -0.0054 0.0655 + 172ILE N80208 7.449 2.278 18.595 0.4422 -0.1839 0.0803 + 172ILE HN80209 7.489 2.306 18.682 1.6526 1.9291 -1.0810 + 172ILE CA80210 7.538 2.284 18.479 -0.1091 -0.0973 -0.1858 + 172ILE HA80211 7.474 2.325 18.402 -0.0573 0.4477 0.0520 + 172ILE CB80212 7.658 2.373 18.512 0.1769 0.4845 0.1634 + 172ILE HB80213 7.687 2.352 18.617 -0.9340 -1.6488 0.1064 + 172ILE CG280214 7.774 2.348 18.412 -0.3056 -0.1576 -0.5840 + 172ILE HG2180215 7.830 2.255 18.436 0.8029 0.6999 0.2770 + 172ILE HG2280216 7.849 2.420 18.451 -0.1257 -0.3481 -0.5705 + 172ILE HG2380217 7.749 2.373 18.307 0.3673 3.4352 -0.0215 + 172ILE CG180218 7.603 2.516 18.518 -0.5586 0.0499 -0.8271 + 172ILE HG1180219 7.517 2.520 18.589 -0.6629 -0.5318 -0.9116 + 172ILE HG1280220 7.564 2.553 18.420 0.5737 -2.5117 -2.3463 + 172ILE CD80221 7.706 2.623 18.570 0.2907 -0.4374 0.3729 + 172ILE HD180222 7.729 2.616 18.678 -1.8265 -2.6792 0.7650 + 172ILE HD280223 7.671 2.725 18.543 1.3742 -0.2996 -0.6082 + 172ILE HD380224 7.803 2.615 18.516 0.5059 -0.0487 0.7010 + 172ILE C80225 7.585 2.143 18.430 -0.1060 -0.4084 -0.0609 + 172ILE O80226 7.569 2.113 18.313 -0.5868 -0.4094 -0.1232 + 173ILE N80227 7.634 2.058 18.525 0.3132 0.6127 -0.3641 + 173ILE HN80228 7.635 2.087 18.620 -0.1016 1.2160 -0.5361 + 173ILE CA80229 7.676 1.922 18.500 0.4371 -0.6962 -0.9980 + 173ILE HA80230 7.748 1.932 18.420 1.6530 1.0091 0.2243 + 173ILE CB80231 7.734 1.853 18.634 0.1050 -0.1785 0.5459 + 173ILE HB80232 7.657 1.872 18.712 2.3425 2.0782 2.3909 + 173ILE CG280233 7.755 1.701 18.607 0.5421 -0.7843 0.5491 + 173ILE HG2180234 7.812 1.680 18.513 0.0892 1.2449 -0.2496 + 173ILE HG2280235 7.662 1.641 18.606 -1.3257 1.9524 -0.2970 + 173ILE HG2380236 7.819 1.665 18.690 2.3653 0.6040 -0.1894 + 173ILE CG180237 7.860 1.926 18.684 0.2203 0.4321 -0.5402 + 173ILE HG1180238 7.834 2.034 18.687 0.4090 0.6327 -3.1604 + 173ILE HG1280239 7.950 1.917 18.620 0.5213 0.8845 -0.1848 + 173ILE CD80240 7.912 1.888 18.822 -0.0315 0.2493 -0.7079 + 173ILE HD180241 7.934 1.778 18.821 1.9307 0.6012 -1.7507 + 173ILE HD280242 7.837 1.895 18.903 2.9266 -1.0479 2.4355 + 173ILE HD380243 7.996 1.952 18.857 -1.9148 1.7029 1.4869 + 173ILE C80244 7.563 1.839 18.446 -0.0058 -0.5758 -0.2177 + 173ILE O80245 7.572 1.772 18.349 -0.0909 0.4628 -0.2536 + 174CYS N80246 7.448 1.843 18.510 0.5751 0.5363 0.0433 + 174CYS HN80247 7.434 1.877 18.603 -1.9480 0.6280 -0.2898 + 174CYS CA80248 7.332 1.763 18.462 -1.2734 0.1390 -0.1409 + 174CYS HA80249 7.359 1.659 18.456 1.7031 0.6907 1.5733 + 174CYS CB80250 7.218 1.781 18.565 0.2745 0.3120 -0.0100 + 174CYS HB180251 7.129 1.722 18.535 1.3149 -2.4389 1.7978 + 174CYS HB280252 7.192 1.889 18.572 -1.8681 -0.2247 1.1269 + 174CYS SG80253 7.268 1.708 18.725 -0.3326 -0.2611 0.1784 + 174CYS HG180254 7.256 1.816 18.801 0.8800 1.7016 -2.2907 + 174CYS C80255 7.277 1.808 18.329 -0.2970 -0.0084 -0.2484 + 174CYS O80256 7.249 1.731 18.234 -0.2342 0.5136 -0.7932 + 175GLY N80257 7.273 1.944 18.305 0.5416 0.6116 0.0089 + 175GLY HN80258 7.304 2.006 18.377 1.5978 0.1468 -0.0328 + 175GLY CA80259 7.241 2.010 18.178 0.5210 0.0916 -0.6841 + 175GLY HA180260 7.261 2.115 18.188 1.6126 -0.0079 -1.5295 + 175GLY HA280261 7.138 1.984 18.161 0.3160 0.7618 -0.4600 + 175GLY C80262 7.330 1.970 18.069 0.6126 0.9588 0.5583 + 175GLY O80263 7.272 1.941 17.960 -0.7384 0.2514 0.3272 + 176PHE N80264 7.459 1.971 18.088 -0.0927 -0.0634 0.6168 + 176PHE HN80265 7.490 1.989 18.182 -1.3171 0.2983 0.9734 + 176PHE CA80266 7.558 1.925 17.988 0.0464 -0.0882 0.6604 + 176PHE HA80267 7.546 1.984 17.898 0.6040 -0.3392 0.4114 + 176PHE CB80268 7.696 1.967 18.028 0.3572 0.2427 0.4066 + 176PHE HB180269 7.727 1.931 18.128 -0.8856 -2.0577 0.0191 + 176PHE HB280270 7.708 2.078 18.032 1.1742 0.3028 -1.8164 + 176PHE CG80271 7.812 1.928 17.932 -0.0883 -0.1649 0.3653 + 176PHE CD180272 7.889 1.818 17.957 -0.4856 1.0168 -0.2481 + 176PHE HD180273 7.850 1.735 18.014 -1.9654 0.2117 -2.2866 + 176PHE CE180274 8.008 1.791 17.891 0.5235 0.0943 0.2780 + 176PHE HE180275 8.052 1.692 17.902 0.7394 0.3622 2.0422 + 176PHE CZ80276 8.051 1.877 17.788 0.5287 0.7705 0.2729 + 176PHE HZ80277 8.139 1.860 17.728 1.5635 0.5470 1.7864 + 176PHE CD280278 7.857 2.017 17.833 0.0805 -0.4291 -0.2192 + 176PHE HD280279 7.799 2.104 17.808 -1.2674 -0.4666 2.4671 + 176PHE CE280280 7.968 1.985 17.758 0.0304 -0.6569 -0.9434 + 176PHE HE280281 7.992 2.039 17.668 -1.5741 -0.0907 -1.0623 + 176PHE C80282 7.541 1.781 17.955 -0.4005 0.6735 1.6122 + 176PHE O80283 7.558 1.732 17.844 -0.6450 0.2126 -0.1067 + 177VAL N80284 7.521 1.703 18.060 -0.0380 1.1196 -0.6438 + 177VAL HN80285 7.516 1.736 18.154 -2.5464 0.6811 -0.5527 + 177VAL CA80286 7.504 1.555 18.052 -0.3812 0.5287 0.3452 + 177VAL HA80287 7.587 1.525 17.990 -0.7900 0.4568 -0.1773 + 177VAL CB80288 7.546 1.480 18.166 0.1688 0.4539 -0.3753 + 177VAL HB80289 7.492 1.529 18.250 0.7911 -0.6340 0.7096 + 177VAL CG180290 7.511 1.322 18.156 -0.8830 -0.4379 -0.1053 + 177VAL HG1180291 7.558 1.262 18.237 -0.8233 -2.5552 -1.6228 + 177VAL HG1280292 7.554 1.274 18.066 1.4420 -0.6902 1.0760 + 177VAL HG1380293 7.402 1.299 18.155 -0.7000 -1.3734 0.6006 + 177VAL CG280294 7.695 1.497 18.205 -0.3442 0.9734 -0.1919 + 177VAL HG2180295 7.728 1.603 18.209 0.3578 0.7361 2.8672 + 177VAL HG2280296 7.758 1.452 18.125 -0.4151 0.8394 -0.1730 + 177VAL HG2380297 7.716 1.444 18.301 -0.8339 0.4223 -0.3823 + 177VAL C80298 7.379 1.504 17.979 0.1347 0.2865 0.2610 + 177VAL O80299 7.387 1.420 17.886 -0.3616 0.5162 0.0385 + 178PHE N80300 7.257 1.565 18.008 0.0814 0.1600 -0.0112 + 178PHE HN80301 7.262 1.639 18.076 1.6731 -0.6143 0.7694 + 178PHE CA80302 7.131 1.555 17.938 0.1960 -0.7229 0.1062 + 178PHE HA80303 7.106 1.450 17.932 0.8064 -0.8658 0.0493 + 178PHE CB80304 7.025 1.651 18.013 -0.5520 0.1055 -0.1922 + 178PHE HB180305 7.064 1.754 18.019 1.8775 -0.7511 -0.3448 + 178PHE HB280306 7.017 1.607 18.115 -0.2508 -1.0225 -0.6385 + 178PHE CG80307 6.887 1.641 17.944 0.6743 0.3402 0.1478 + 178PHE CD180308 6.833 1.744 17.873 -0.3980 0.0820 -0.2211 + 178PHE HD180309 6.896 1.832 17.878 2.6082 -1.9282 0.2914 + 178PHE CE180310 6.724 1.726 17.790 -0.5238 0.2702 -0.4181 + 178PHE HE180311 6.686 1.813 17.738 2.0761 2.2000 0.6652 + 178PHE CZ80312 6.659 1.603 17.793 0.3081 -0.0456 0.4258 + 178PHE HZ80313 6.571 1.583 17.733 0.5276 -2.3526 0.7789 + 178PHE CD280314 6.823 1.511 17.945 -0.4250 -0.5653 0.5684 + 178PHE HD280315 6.874 1.425 17.986 1.0264 -0.4480 -0.9211 + 178PHE CE280316 6.709 1.490 17.863 -0.3073 -0.4733 0.3419 + 178PHE HE280317 6.660 1.394 17.868 -0.1925 -0.6172 -1.0955 + 178PHE C80318 7.144 1.599 17.792 -0.1059 0.5844 -0.1223 + 178PHE O80319 7.103 1.521 17.705 0.0593 0.4146 0.2346 + 179LEU N80320 7.202 1.717 17.768 -0.3103 0.3444 0.5001 + 179LEU HN80321 7.235 1.768 17.847 2.5123 -0.7425 0.1541 + 179LEU CA80322 7.242 1.761 17.632 0.2142 -0.0942 -0.2038 + 179LEU HA80323 7.147 1.748 17.582 -2.0294 2.6816 2.8184 + 179LEU CB80324 7.298 1.910 17.629 0.2313 0.0331 -0.2090 + 179LEU HB180325 7.326 1.929 17.523 -2.0941 -0.9154 -1.0532 + 179LEU HB280326 7.391 1.914 17.690 0.1375 0.2290 -0.0782 + 179LEU CG80327 7.215 2.028 17.663 0.5158 0.5037 0.6217 + 179LEU HG80328 7.156 2.015 17.756 -3.4162 0.8814 -1.6190 + 179LEU CD180329 7.292 2.167 17.673 -0.2341 -0.5669 -0.0199 + 179LEU HD1180330 7.346 2.171 17.770 1.2917 0.3926 -0.8645 + 179LEU HD1280331 7.217 2.249 17.662 -0.8168 -1.3054 -1.9075 + 179LEU HD1380332 7.366 2.178 17.591 -0.4467 -1.2719 -0.3068 + 179LEU CD280333 7.111 2.061 17.544 0.2045 0.2763 -1.5194 + 179LEU HD2180334 7.064 2.162 17.549 1.1033 0.6653 1.7076 + 179LEU HD2280335 7.027 1.988 17.551 -0.4714 1.1695 3.7820 + 179LEU HD2380336 7.163 2.063 17.446 1.2950 0.7004 -0.9447 + 179LEU C80337 7.329 1.669 17.553 0.2559 -0.1121 -0.5328 + 179LEU O80338 7.297 1.646 17.438 -0.3990 0.8104 0.2544 + 180PHE N80339 7.434 1.609 17.616 -0.2330 -0.3548 -0.6108 + 180PHE HN80340 7.445 1.636 17.711 -2.1380 -0.5116 -0.3176 + 180PHE CA80341 7.533 1.515 17.561 -0.1190 -0.2902 -0.3328 + 180PHE HA80342 7.545 1.554 17.462 -1.5120 -1.0554 -0.8363 + 180PHE CB80343 7.660 1.498 17.649 0.3822 0.0385 -0.1751 + 180PHE HB180344 7.620 1.476 17.750 1.0136 -0.9720 -0.1398 + 180PHE HB280345 7.722 1.590 17.652 -0.1705 0.4031 0.1958 + 180PHE CG80346 7.751 1.381 17.620 0.4273 0.0209 -0.0846 + 180PHE CD180347 7.782 1.292 17.729 -1.0630 0.3693 -0.8966 + 180PHE HD180348 7.742 1.307 17.828 -0.1025 -0.5000 -0.3569 + 180PHE CE180349 7.856 1.170 17.712 0.5388 0.8150 0.7278 + 180PHE HE180350 7.866 1.098 17.792 -1.2953 -0.9697 -0.5450 + 180PHE CZ80351 7.895 1.138 17.580 0.3807 -0.3509 0.0408 + 180PHE HZ80352 7.943 1.047 17.549 -3.5223 -2.1454 -1.3397 + 180PHE CD280353 7.790 1.342 17.495 -0.4584 0.2018 0.0407 + 180PHE HD280354 7.762 1.398 17.407 4.3377 0.0579 -1.8673 + 180PHE CE280355 7.864 1.224 17.469 0.0473 0.0916 -0.4570 + 180PHE HE280356 7.904 1.201 17.372 1.0096 -0.4050 0.0480 + 180PHE C80357 7.462 1.381 17.523 0.1177 0.4617 0.6149 + 180PHE O80358 7.471 1.328 17.410 -1.1514 0.2108 0.3048 + 181ALA N80359 7.358 1.345 17.603 -0.2481 -0.9164 0.2836 + 181ALA HN80360 7.369 1.393 17.690 2.1999 -1.3291 0.2842 + 181ALA CA80361 7.269 1.228 17.568 0.2039 -0.0928 0.1443 + 181ALA HA80362 7.318 1.166 17.495 1.5035 2.0302 -0.8923 + 181ALA CB80363 7.260 1.145 17.698 -0.2140 -0.1074 -0.1436 + 181ALA HB180364 7.197 1.054 17.691 -1.1047 0.4246 0.6352 + 181ALA HB280365 7.232 1.218 17.777 -0.1087 0.3761 -0.5503 + 181ALA HB380366 7.361 1.105 17.718 1.2452 2.3864 -2.0034 + 181ALA C80367 7.134 1.258 17.511 -0.4405 -0.4890 -0.1492 + 181ALA O80368 7.047 1.175 17.520 0.3449 1.0316 -0.2253 + 182SER N80369 7.107 1.371 17.443 0.3869 0.3789 0.4777 + 182SER HN80370 7.175 1.445 17.446 0.5893 0.3812 -2.1275 + 182SER CA80371 6.970 1.385 17.387 -0.7543 -0.5725 -0.4321 + 182SER HA80372 6.921 1.290 17.374 -1.5148 -0.2366 -0.0931 + 182SER CB80373 6.865 1.453 17.477 -0.1570 -0.2009 -0.0482 + 182SER HB180374 6.871 1.400 17.574 -1.0149 -0.9367 -0.3783 + 182SER HB280375 6.762 1.456 17.434 -0.5024 2.8699 0.7228 + 182SER OG80376 6.905 1.588 17.515 0.0842 0.0655 0.7452 + 182SER HG180377 6.986 1.583 17.567 1.8855 3.7736 -1.2497 + 182SER C80378 6.979 1.458 17.257 -0.1810 -0.3200 -0.5371 + 182SER O80379 6.903 1.426 17.172 0.1891 -0.5316 -0.2160 + 183VAL N80380 7.063 1.561 17.240 -0.2863 -0.4015 0.9007 + 183VAL HN80381 7.118 1.594 17.316 -0.7056 0.0979 0.9933 + 183VAL CA80382 7.086 1.646 17.115 -0.2513 0.0944 -0.3091 + 183VAL HA80383 6.997 1.665 17.058 -0.7628 0.2567 0.5193 + 183VAL CB80384 7.133 1.780 17.169 0.0289 -0.2196 -0.2916 + 183VAL HB80385 7.235 1.774 17.212 0.5798 -1.3982 -1.6617 + 183VAL CG180386 7.144 1.890 17.066 0.1338 -0.6137 0.2516 + 183VAL HG1180387 7.057 1.885 16.997 2.1637 0.7575 -2.6141 + 183VAL HG1280388 7.240 1.870 17.013 1.9901 0.4113 3.0316 + 183VAL HG1380389 7.145 1.990 17.114 2.3432 -1.3037 1.8093 + 183VAL CG280390 7.041 1.828 17.285 -0.7157 0.2773 -0.5991 + 183VAL HG2180391 7.062 1.934 17.311 0.5949 0.9626 -3.9347 + 183VAL HG2280392 7.048 1.763 17.375 2.0819 -0.0956 -1.0060 + 183VAL HG2380393 6.934 1.810 17.259 -0.6554 -2.2372 0.6167 + 183VAL C80394 7.201 1.582 17.031 -0.3301 0.2998 0.8226 + 183VAL O80395 7.294 1.528 17.089 -0.3531 0.2539 -0.2251 + 184TRP N80396 7.180 1.578 16.892 -0.2102 -0.0882 -0.1571 + 184TRP HN80397 7.103 1.634 16.861 -0.0787 -0.0896 -0.4808 + 184TRP CA80398 7.258 1.523 16.785 0.3869 -0.0366 0.0289 + 184TRP HA80399 7.202 1.552 16.698 -0.5686 -0.2038 0.5726 + 184TRP CB80400 7.404 1.581 16.779 0.3646 0.2708 -0.9357 + 184TRP HB180401 7.448 1.573 16.880 0.2896 -2.2779 -1.0423 + 184TRP HB280402 7.386 1.689 16.759 -0.5237 0.1904 -0.6486 + 184TRP CG80403 7.506 1.531 16.691 1.1430 0.1740 1.1224 + 184TRP CD180404 7.507 1.545 16.552 -0.2428 -0.3859 -0.2430 + 184TRP HD180405 7.450 1.617 16.495 -2.6616 -1.1173 1.1075 + 184TRP NE180406 7.616 1.473 16.503 -0.2520 0.5732 -0.9437 + 184TRP HE180407 7.634 1.451 16.409 1.7305 -0.1862 -0.4302 + 184TRP CE280408 7.680 1.411 16.599 0.6336 0.7566 -0.0919 + 184TRP CD280409 7.604 1.429 16.721 -0.1233 -0.0297 0.1144 + 184TRP CE380410 7.632 1.356 16.838 -0.5008 0.2955 0.1419 + 184TRP HE380411 7.588 1.371 16.936 1.3185 0.5272 0.9634 + 184TRP CZ380412 7.734 1.258 16.824 -0.9157 0.3743 0.3180 + 184TRP HZ380413 7.774 1.201 16.907 3.1135 1.1260 -0.8627 + 184TRP CZ280414 7.788 1.327 16.594 -0.4223 -0.0698 0.1204 + 184TRP HZ280415 7.843 1.317 16.502 0.8127 1.1798 0.6926 + 184TRP CH280416 7.819 1.240 16.708 -0.0643 -0.4177 0.8529 + 184TRP HH280417 7.895 1.163 16.703 1.2203 0.8439 0.4297 + 184TRP C80418 7.262 1.370 16.784 -0.7833 -0.6501 -0.1214 + 184TRP O80419 7.286 1.306 16.682 -0.1986 0.0615 0.1449 + 185MET N80420 7.248 1.302 16.897 -0.1733 0.6115 0.1951 + 185MET HN80421 7.252 1.350 16.984 -2.8850 2.5593 -0.6123 + 185MET CA80422 7.269 1.162 16.911 0.9558 0.6395 0.4507 + 185MET HA80423 7.345 1.127 16.844 2.6799 0.7694 2.2373 + 185MET CB80424 7.330 1.124 17.052 0.4641 0.1238 -0.0393 + 185MET HB180425 7.420 1.189 17.053 0.1593 0.6074 -1.5254 + 185MET HB280426 7.368 1.020 17.047 2.0787 0.7337 -2.5677 + 185MET CG80427 7.246 1.158 17.181 0.0096 -0.4041 0.4046 + 185MET HG180428 7.239 1.268 17.194 4.2200 -0.1398 1.9704 + 185MET HG280429 7.317 1.139 17.264 -0.1138 0.2910 0.6771 + 185MET SD80430 7.091 1.065 17.209 -0.3434 0.1443 0.0279 + 185MET CE80431 7.165 0.900 17.222 0.1998 0.0233 0.0742 + 185MET HE180432 7.240 0.898 17.304 0.9307 0.0214 -0.5803 + 185MET HE280433 7.221 0.867 17.131 0.4070 0.8765 -0.1114 + 185MET HE380434 7.094 0.818 17.245 -1.6313 1.0233 -1.6911 + 185MET C80435 7.148 1.071 16.885 -0.3974 -0.0641 -0.1822 + 185MET O80436 7.152 0.949 16.872 -0.0264 -0.0375 -0.1543 + 186ALA N80437 7.031 1.132 16.874 0.9277 -0.2953 0.0394 + 186ALA HN80438 7.023 1.231 16.877 0.7432 -0.2601 -1.2509 + 186ALA CA80439 6.902 1.061 16.866 -0.1960 -0.2106 0.4014 + 186ALA HA80440 6.914 0.961 16.906 -2.2738 -0.5648 0.2523 + 186ALA CB80441 6.800 1.149 16.944 0.4189 -0.3189 -0.2295 + 186ALA HB180442 6.704 1.094 16.949 1.2728 -1.8330 0.6036 + 186ALA HB280443 6.786 1.249 16.899 2.3916 1.0444 1.9555 + 186ALA HB380444 6.838 1.179 17.044 -0.1916 -0.7597 0.1397 + 186ALA C80445 6.855 1.044 16.722 -0.8107 -0.5373 -0.3885 + 186ALA O80446 6.753 0.984 16.698 0.3773 0.0690 -0.8487 + 187PHE N80447 6.927 1.091 16.620 -0.0460 0.2001 -0.3527 + 187PHE HN80448 7.000 1.153 16.645 -0.0675 -0.6399 1.9748 + 187PHE CA80449 6.895 1.065 16.481 -0.8082 0.0175 0.4965 + 187PHE HA80450 6.789 1.076 16.464 -0.4006 -0.3201 -3.1615 + 187PHE CB80451 6.981 1.155 16.385 0.3315 0.1759 0.8837 + 187PHE HB180452 6.945 1.142 16.280 0.0445 0.4522 0.9466 + 187PHE HB280453 7.091 1.136 16.382 0.5377 1.3525 -0.7757 + 187PHE CG80454 6.964 1.301 16.410 0.2746 -0.7175 0.3333 + 187PHE CD180455 6.833 1.361 16.396 -0.7176 0.9791 0.1018 + 187PHE HD180456 6.755 1.295 16.363 0.0497 0.5785 -0.9973 + 187PHE CE180457 6.813 1.491 16.428 0.0574 -0.4557 -0.5605 + 187PHE HE180458 6.715 1.536 16.421 -0.5552 -1.4653 0.9175 + 187PHE CZ80459 6.922 1.577 16.462 -0.0282 0.0540 0.8889 + 187PHE HZ80460 6.903 1.683 16.469 1.3961 0.5672 -1.6678 + 187PHE CD280461 7.067 1.390 16.455 -0.2430 -0.9690 -0.4945 + 187PHE HD280462 7.167 1.349 16.466 0.1714 0.3500 0.8340 + 187PHE CE280463 7.047 1.525 16.466 -0.0106 0.2256 -0.1488 + 187PHE HE280464 7.126 1.593 16.493 -2.2646 2.5197 1.0957 + 187PHE C80465 6.911 0.927 16.440 -0.1493 0.4631 -0.4507 + 187PHE O80466 6.998 0.858 16.488 0.4964 0.6912 0.0816 + 188ASP N80467 6.831 0.862 16.353 -0.6465 -0.0266 -0.3090 + 188ASP HN80468 6.748 0.910 16.328 -0.4830 -0.8375 -2.6391 + 188ASP CA80469 6.853 0.736 16.285 -0.3235 0.2627 -0.0628 + 188ASP HA80470 6.863 0.655 16.356 -0.0695 1.1396 0.9251 + 188ASP CB80471 6.732 0.701 16.201 -0.1102 -0.1516 0.4655 + 188ASP HB180472 6.738 0.774 16.117 1.4800 0.4316 1.0569 + 188ASP HB280473 6.632 0.712 16.248 -1.6446 -2.5351 -1.8788 + 188ASP CG80474 6.727 0.554 16.146 -0.6906 0.3349 -0.3506 + 188ASP OD180475 6.815 0.470 16.185 -0.1180 0.1193 0.6739 + 188ASP OD280476 6.631 0.531 16.069 0.2566 -0.7758 -0.6713 + 188ASP C80477 6.986 0.742 16.201 -0.0391 0.5778 -0.4956 + 188ASP O80478 7.039 0.848 16.174 -0.3637 0.1282 0.0501 + 189HSD N80479 7.038 0.628 16.173 -0.0702 -0.3810 -0.1405 + 189HSD HN80480 6.976 0.550 16.176 1.1678 -1.5090 -1.8316 + 189HSD CA80481 7.159 0.601 16.101 -0.5928 0.2011 0.0402 + 189HSD HA80482 7.226 0.682 16.122 -0.0733 -0.2277 0.0470 + 189HSD CB80483 7.225 0.481 16.163 0.7013 -0.0742 -0.3404 + 189HSD HB180484 7.226 0.500 16.273 -0.5828 -2.6512 0.1944 + 189HSD HB280485 7.330 0.490 16.128 0.8858 1.3292 0.5098 + 189HSD ND180486 7.073 0.294 16.216 -0.0670 -0.7899 -0.9519 + 189HSD HD180487 7.014 0.336 16.284 -0.4188 -0.0055 -1.7196 + 189HSD CG80488 7.160 0.353 16.123 0.3079 1.0868 -0.2364 + 189HSD CE180489 7.060 0.163 16.182 -0.5573 0.4809 0.1825 + 189HSD HE180490 7.006 0.088 16.238 -0.5146 0.5554 0.3221 + 189HSD NE280491 7.132 0.136 16.074 0.4996 0.0377 0.2291 + 189HSD CD280492 7.196 0.254 16.040 -0.2262 0.1844 -0.2901 + 189HSD HD280493 7.265 0.257 15.957 1.5973 0.2724 1.1595 + 189HSD C80494 7.138 0.573 15.952 0.2077 0.2573 0.2654 + 189HSD O80495 7.229 0.540 15.876 -0.4807 0.1209 -0.8272 + 190ARG N80496 7.018 0.571 15.903 0.1888 0.5176 -0.4781 + 190ARG HN80497 6.951 0.607 15.968 0.3025 0.8678 -0.5527 + 190ARG CA80498 6.976 0.518 15.773 -0.0752 0.2461 0.4081 + 190ARG HA80499 7.058 0.489 15.708 -1.5286 1.7842 -2.2936 + 190ARG CB80500 6.894 0.392 15.794 0.5948 -0.1673 -0.8251 + 190ARG HB180501 6.800 0.431 15.839 1.5428 0.9978 0.2619 + 190ARG HB280502 6.931 0.323 15.872 -1.8864 0.1003 0.7250 + 190ARG CG80503 6.869 0.325 15.663 0.4979 -0.4810 -0.3723 + 190ARG HG180504 6.829 0.395 15.586 2.2768 3.1716 1.7565 + 190ARG HG280505 6.792 0.247 15.682 0.6053 -0.2592 1.0493 + 190ARG CD80506 6.987 0.266 15.594 -0.6126 0.4734 0.4511 + 190ARG HD180507 7.062 0.211 15.656 0.2980 2.3868 1.1182 + 190ARG HD280508 7.047 0.346 15.545 0.9063 0.1615 1.7095 + 190ARG NE80509 6.946 0.181 15.486 0.0937 0.0656 0.0932 + 190ARG HE80510 6.921 0.233 15.404 -0.5141 2.1238 1.4905 + 190ARG CZ80511 6.880 0.067 15.492 -0.2974 0.0429 0.4696 + 190ARG NH180512 6.825 0.025 15.384 0.5989 0.6007 0.3509 + 190ARG HH1180513 6.811 0.080 15.302 0.0654 0.7706 0.5571 + 190ARG HH1280514 6.775 -0.061 15.392 2.0346 -0.4256 -0.9490 + 190ARG NH280515 6.868 -0.008 15.602 -0.2833 -0.2215 0.5076 + 190ARG HH2180516 6.897 0.026 15.692 4.2999 -1.7444 -0.1301 + 190ARG HH2280517 6.819 -0.095 15.594 0.0362 -0.5669 1.9804 + 190ARG C80518 6.905 0.631 15.712 0.1343 -0.2570 0.4436 + 190ARG O80519 6.807 0.683 15.772 -0.0254 0.2856 0.4006 + 191GLN N80520 6.938 0.677 15.594 0.6371 0.3964 -0.0522 + 191GLN HN80521 7.019 0.639 15.550 1.5466 0.0239 1.8765 + 191GLN CA80522 6.869 0.789 15.534 0.6746 -0.4263 0.1675 + 191GLN HA80523 6.851 0.862 15.612 1.7818 -2.0465 2.0134 + 191GLN CB80524 6.955 0.859 15.425 0.3345 -0.3680 0.1463 + 191GLN HB180525 6.888 0.908 15.350 2.4257 0.5776 -1.1977 + 191GLN HB280526 7.024 0.793 15.368 -0.7197 0.1684 -1.8670 + 191GLN CG80527 7.049 0.959 15.484 0.5971 -0.2705 0.2718 + 191GLN HG180528 7.115 0.910 15.559 0.7653 0.0857 0.3600 + 191GLN HG280529 7.003 1.037 15.550 0.1131 -1.2572 1.1257 + 191GLN CD80530 7.144 1.029 15.376 -0.5404 0.1656 -0.9659 + 191GLN OE180531 7.268 1.025 15.397 0.0823 -0.6271 0.0047 + 191GLN NE280532 7.091 1.100 15.273 0.3123 -0.2598 -0.3475 + 191GLN HE2180533 7.154 1.138 15.206 0.5655 -0.1559 -0.0536 + 191GLN HE2280534 6.996 1.081 15.249 0.3230 -0.3078 -0.3504 + 191GLN C80535 6.733 0.759 15.486 0.1485 0.3527 0.2920 + 191GLN O80536 6.701 0.644 15.450 -0.7411 -0.6598 0.3251 + 192ALA N80537 6.640 0.851 15.483 -0.8715 -0.2741 0.5373 + 192ALA HN80538 6.674 0.943 15.501 1.2290 -0.9205 0.1646 + 192ALA CA80539 6.499 0.831 15.437 -0.2679 -0.6727 -0.2917 + 192ALA HA80540 6.500 0.744 15.374 1.2526 -0.0184 -1.2364 + 192ALA CB80541 6.417 0.818 15.562 0.2787 -0.2190 -0.3029 + 192ALA HB180542 6.435 0.906 15.628 -0.0042 -0.1679 -0.2931 + 192ALA HB280543 6.457 0.725 15.608 0.5458 -0.2249 -0.5466 + 192ALA HB380544 6.307 0.812 15.548 -0.0171 -0.7722 1.8213 + 192ALA C80545 6.445 0.936 15.350 0.0502 -0.0904 -0.6909 + 192ALA O80546 6.493 1.045 15.332 -0.2127 -0.9523 -0.1322 + 193GLN N80547 6.344 0.894 15.270 0.1634 0.1546 -0.4888 + 193GLN HN80548 6.320 0.799 15.255 1.1444 -0.4933 1.6830 + 193GLN CA80549 6.275 0.986 15.172 0.9216 -0.8103 -0.2401 + 193GLN HA80550 6.352 1.018 15.103 -0.4444 0.8086 -1.0896 + 193GLN CB80551 6.158 0.898 15.100 0.1211 0.1512 -0.3923 + 193GLN HB180552 6.077 0.960 15.055 0.4679 -1.3871 -3.4339 + 193GLN HB280553 6.101 0.832 15.168 2.0679 0.5946 1.7959 + 193GLN CG80554 6.205 0.811 14.983 -0.2188 -0.5529 -0.3852 + 193GLN HG180555 6.126 0.756 14.927 -1.3790 1.6875 -1.0951 + 193GLN HG280556 6.280 0.739 15.022 0.6710 0.8541 0.5803 + 193GLN CD80557 6.271 0.907 14.886 -1.0312 0.2825 0.0866 + 193GLN OE180558 6.397 0.902 14.893 -0.3254 -0.3255 -0.1718 + 193GLN NE280559 6.201 0.990 14.813 -0.0738 0.2501 -0.2086 + 193GLN HE2180560 6.251 1.065 14.769 0.6337 -0.3828 -0.4995 + 193GLN HE2280561 6.101 0.988 14.812 -0.0935 -2.2254 0.2950 + 193GLN C80562 6.224 1.116 15.216 0.4444 -0.2979 -0.0708 + 193GLN O80563 6.266 1.223 15.165 -0.0350 0.4941 -0.3322 + 194GLY N80564 6.133 1.111 15.318 0.4377 -0.3993 0.2569 + 194GLY HN80565 6.108 1.025 15.364 -0.8398 0.4602 1.2456 + 194GLY CA80566 6.068 1.226 15.374 -0.3826 -0.4445 -0.8298 + 194GLY HA180567 6.014 1.187 15.459 2.7376 -1.3805 0.8595 + 194GLY HA280568 6.001 1.268 15.300 -1.0346 0.4485 0.2266 + 194GLY C80569 6.160 1.340 15.428 0.1043 -0.3979 0.3117 + 194GLY O80570 6.279 1.322 15.463 -0.6619 -0.0136 0.5906 + 195ILE N80571 6.101 1.460 15.437 0.0073 -0.5602 -0.6307 + 195ILE HN80572 6.008 1.464 15.402 -1.7259 -1.2299 3.3670 + 195ILE CA80573 6.166 1.575 15.495 0.9113 0.1766 -0.1939 + 195ILE HA80574 6.259 1.589 15.442 -0.1135 2.0575 -1.6196 + 195ILE CB80575 6.092 1.699 15.484 0.1857 0.3001 0.3413 + 195ILE HB80576 6.147 1.780 15.535 0.4575 0.7319 -0.6168 + 195ILE CG280577 6.069 1.742 15.344 -0.7495 -0.2206 0.3132 + 195ILE HG2180578 6.018 1.669 15.276 -0.5972 -1.9027 1.9335 + 195ILE HG2280579 6.169 1.766 15.303 -1.0303 0.9986 0.2876 + 195ILE HG2380580 6.016 1.840 15.350 1.9614 1.3378 0.6347 + 195ILE CG180581 5.946 1.689 15.551 0.3289 0.3123 -0.3703 + 195ILE HG1180582 5.943 1.620 15.638 2.6997 1.7616 0.9659 + 195ILE HG1280583 5.866 1.649 15.484 -1.3915 1.1445 1.1174 + 195ILE CD80584 5.897 1.822 15.602 -0.4993 -0.2537 0.3325 + 195ILE HD180585 5.967 1.870 15.674 -3.4013 1.1725 2.3680 + 195ILE HD280586 5.795 1.809 15.644 -0.1680 0.0182 1.2438 + 195ILE HD380587 5.888 1.897 15.520 -1.1689 1.6087 2.0191 + 195ILE C80588 6.209 1.556 15.641 0.1533 -0.0580 0.4809 + 195ILE O80589 6.149 1.485 15.726 0.3755 -0.5254 0.2693 + 196GLY N80590 6.323 1.614 15.676 0.1487 -0.7251 -0.4269 + 196GLY HN80591 6.375 1.652 15.600 1.3744 0.7311 1.0741 + 196GLY CA80592 6.389 1.618 15.807 -0.3919 -0.2165 0.0992 + 196GLY HA180593 6.312 1.635 15.881 -0.1829 1.6181 -0.0391 + 196GLY HA280594 6.466 1.694 15.801 -0.3741 -0.1448 1.0313 + 196GLY C80595 6.458 1.497 15.847 0.9071 -0.1449 0.1417 + 196GLY O80596 6.445 1.394 15.783 -0.1825 0.5209 -0.0572 + 197ARG N80597 6.532 1.498 15.954 0.4319 -0.4233 -0.7137 + 197ARG HN80598 6.553 1.577 16.011 2.4114 -1.7399 0.5019 + 197ARG CA80599 6.589 1.374 16.007 -0.3788 -0.2649 0.1455 + 197ARG HA80600 6.607 1.303 15.927 0.9594 2.0509 -1.7581 + 197ARG CB80601 6.721 1.388 16.085 0.1214 -0.3872 -0.2167 + 197ARG HB180602 6.743 1.293 16.138 -0.9556 0.1239 1.1998 + 197ARG HB280603 6.728 1.471 16.158 -0.3079 -0.2236 -0.3586 + 197ARG CG80604 6.845 1.420 15.994 0.1541 0.3143 -0.0056 + 197ARG HG180605 6.823 1.495 15.916 1.3006 1.8702 1.1049 + 197ARG HG280606 6.853 1.328 15.932 -0.0345 -0.2068 0.7316 + 197ARG CD80607 6.981 1.450 16.059 -0.1164 -0.2946 -0.5778 + 197ARG HD180608 7.065 1.427 15.989 -1.0085 -0.4433 -1.6298 + 197ARG HD280609 6.999 1.401 16.157 -0.2602 1.4869 0.3786 + 197ARG NE80610 6.987 1.592 16.094 0.3500 -0.4266 0.1123 + 197ARG HE80611 6.913 1.650 16.059 0.7130 0.5051 0.8533 + 197ARG CZ80612 7.100 1.648 16.128 0.9283 -0.6174 -0.5564 + 197ARG NH180613 7.101 1.773 16.152 -0.2553 -0.0947 -0.1530 + 197ARG HH1180614 7.026 1.839 16.140 1.4613 1.6210 -2.7000 + 197ARG HH1280615 7.180 1.814 16.196 -0.4450 -1.0205 1.0864 + 197ARG NH280616 7.211 1.581 16.163 -0.2082 -0.2886 -0.1411 + 197ARG HH2180617 7.292 1.631 16.193 -0.1205 -0.8597 0.5837 + 197ARG HH2280618 7.224 1.483 16.150 0.8025 -0.1057 -0.5958 + 197ARG C80619 6.497 1.303 16.102 0.3652 0.1269 0.8904 + 197ARG O80620 6.442 1.351 16.198 -0.1065 -0.0360 0.5534 + 198VAL N80621 6.470 1.173 16.075 -0.1120 0.2491 0.7271 + 198VAL HN80622 6.522 1.132 16.000 -2.8984 -0.4915 -0.9620 + 198VAL CA80623 6.412 1.089 16.180 0.0862 0.0848 -0.6107 + 198VAL HA80624 6.312 1.130 16.180 0.4480 1.0070 -0.0120 + 198VAL CB80625 6.391 0.946 16.138 -0.5491 0.2227 -0.7111 + 198VAL HB80626 6.483 0.885 16.128 -0.8106 0.0426 -2.1765 + 198VAL CG180627 6.303 0.864 16.233 0.3549 -0.6184 0.9888 + 198VAL HG1180628 6.347 0.864 16.335 -0.2515 0.5957 1.2697 + 198VAL HG1280629 6.291 0.767 16.181 2.0919 -1.1907 1.5852 + 198VAL HG1380630 6.212 0.927 16.228 1.2788 0.6958 -3.2252 + 198VAL CG280631 6.330 0.945 15.999 0.5288 -0.3443 -0.8973 + 198VAL HG2180632 6.306 0.841 15.968 1.1866 -0.4394 -1.0920 + 198VAL HG2280633 6.397 0.976 15.917 0.0960 1.0353 -0.7656 + 198VAL HG2380634 6.234 1.001 16.002 1.5431 1.4407 1.3093 + 198VAL C80635 6.482 1.085 16.323 -0.1299 -0.5921 0.1916 + 198VAL O80636 6.593 1.032 16.324 -0.3097 0.6603 -0.5511 + 199ARG N80637 6.416 1.126 16.432 -0.3730 -0.3827 -0.3868 + 199ARG HN80638 6.342 1.193 16.433 1.2731 1.5470 -1.9232 + 199ARG CA80639 6.466 1.088 16.557 -0.2361 0.1120 -1.0689 + 199ARG HA80640 6.571 1.062 16.548 -0.2702 -1.7491 2.4745 + 199ARG CB80641 6.468 1.209 16.668 -0.3427 -0.0173 -0.1026 + 199ARG HB180642 6.501 1.173 16.768 0.7317 2.0518 0.3667 + 199ARG HB280643 6.372 1.264 16.667 1.0677 2.6806 -1.6127 + 199ARG CG80644 6.568 1.323 16.620 0.8571 -0.0369 0.1032 + 199ARG HG180645 6.530 1.384 16.535 -0.3743 0.8338 1.2552 + 199ARG HG280646 6.663 1.275 16.589 2.0346 2.5078 -0.4747 + 199ARG CD80647 6.599 1.419 16.732 0.1119 -0.2023 -0.0874 + 199ARG HD180648 6.684 1.483 16.699 -1.1543 1.7314 0.2358 + 199ARG HD280649 6.632 1.366 16.823 2.8410 0.6590 -0.5020 + 199ARG NE80650 6.472 1.496 16.745 -0.1678 0.1667 -0.2254 + 199ARG HE80651 6.399 1.484 16.678 0.0150 1.0405 -0.5931 + 199ARG CZ80652 6.450 1.591 16.838 -0.0566 0.2536 -0.3277 + 199ARG NH180653 6.348 1.668 16.818 -0.2807 -0.6670 0.2711 + 199ARG HH1180654 6.359 1.757 16.864 0.6718 -0.4881 -0.2761 + 199ARG HH1280655 6.309 1.675 16.726 -0.3876 -0.1078 0.3550 + 199ARG NH280656 6.522 1.615 16.945 0.2569 -0.2694 -0.6651 + 199ARG HH2180657 6.600 1.559 16.974 0.8255 1.6614 1.9203 + 199ARG HH2280658 6.477 1.672 17.014 0.1173 -0.7652 -0.3337 + 199ARG C80659 6.401 0.958 16.611 0.5963 0.1396 -0.2162 + 199ARG O80660 6.276 0.952 16.616 0.1583 -0.1473 -0.1882 + 200VAL N80661 6.480 0.857 16.653 -0.3405 0.0267 -0.5513 + 200VAL HN80662 6.579 0.865 16.649 -0.3769 0.4255 -0.6882 + 200VAL CA80663 6.416 0.732 16.688 -0.4389 -0.6809 -0.6234 + 200VAL HA80664 6.365 0.699 16.599 0.8846 -0.4117 -1.5204 + 200VAL CB80665 6.521 0.628 16.736 -0.0328 0.1220 0.4043 + 200VAL HB80666 6.589 0.655 16.820 0.6451 -0.2632 -0.0163 + 200VAL CG180667 6.459 0.489 16.759 -0.8503 -0.2016 -0.0653 + 200VAL HG1180668 6.393 0.486 16.848 -1.9146 0.7914 -0.7921 + 200VAL HG1280669 6.543 0.418 16.775 0.0723 0.7999 -0.3601 + 200VAL HG1380670 6.394 0.447 16.679 -0.7467 -1.7459 0.6241 + 200VAL CG280671 6.613 0.602 16.618 0.0956 0.0085 -0.4569 + 200VAL HG2180672 6.555 0.596 16.524 0.8204 0.4748 -0.9388 + 200VAL HG2280673 6.668 0.507 16.637 0.9312 0.6885 0.6424 + 200VAL HG2380674 6.692 0.678 16.602 -1.8696 1.8490 -2.0752 + 200VAL C80675 6.323 0.749 16.812 0.0178 0.0940 0.1123 + 200VAL O80676 6.369 0.810 16.911 0.1500 0.5501 -0.6695 + 201LEU N80677 6.196 0.705 16.808 0.4250 -0.2263 -0.6720 + 201LEU HN80678 6.156 0.665 16.726 -2.1329 -2.4328 1.4736 + 201LEU CA80679 6.103 0.725 16.918 0.0311 0.5889 0.9041 + 201LEU HA80680 6.102 0.832 16.933 1.8001 0.8624 -0.6127 + 201LEU CB80681 5.959 0.664 16.869 -0.3798 -0.0054 -0.3580 + 201LEU HB180682 5.899 0.670 16.962 2.3959 -1.2672 1.6613 + 201LEU HB280683 5.965 0.557 16.839 0.4696 -0.2107 0.4688 + 201LEU CG80684 5.877 0.745 16.756 -0.4217 0.0594 -0.0161 + 201LEU HG80685 5.955 0.763 16.679 -0.2870 3.3278 0.7557 + 201LEU CD180686 5.760 0.667 16.704 -0.6908 -0.3364 -0.3837 + 201LEU HD1180687 5.786 0.568 16.660 -0.1675 -0.5754 0.4566 + 201LEU HD1280688 5.714 0.725 16.621 -1.3497 -0.3815 -0.0557 + 201LEU HD1380689 5.684 0.655 16.784 -0.6316 1.1598 -0.0661 + 201LEU CD280690 5.826 0.886 16.798 -0.3215 -0.0957 -0.0979 + 201LEU HD2180691 5.889 0.945 16.868 1.4834 0.5900 -2.1750 + 201LEU HD2280692 5.729 0.880 16.852 -1.5123 3.2045 -1.5898 + 201LEU HD2380693 5.793 0.941 16.707 -1.5540 -1.2173 -0.3525 + 201LEU C80694 6.143 0.660 17.047 -0.1466 -0.3962 -0.0233 + 201LEU O80695 6.115 0.717 17.157 -0.5496 0.5711 0.4906 + 202ILE N80696 6.200 0.534 17.039 -0.7061 -0.6543 0.3536 + 202ILE HN80697 6.211 0.488 16.951 -0.0008 0.0964 0.0342 + 202ILE CA80698 6.256 0.462 17.154 0.5754 -0.4495 -0.1172 + 202ILE HA80699 6.178 0.463 17.229 0.6002 -1.4384 -0.0661 + 202ILE CB80700 6.283 0.318 17.131 0.0967 0.2818 -0.7774 + 202ILE HB80701 6.361 0.306 17.053 -1.5140 0.2388 -2.4499 + 202ILE CG280702 6.336 0.245 17.261 -0.3023 -0.2057 -0.9942 + 202ILE HG2180703 6.445 0.257 17.276 -0.5303 0.7614 0.0281 + 202ILE HG2280704 6.311 0.138 17.272 0.8129 -0.2723 1.6622 + 202ILE HG2380705 6.290 0.288 17.353 0.2048 -3.3546 0.8503 + 202ILE CG180706 6.148 0.243 17.080 -0.0103 -0.2627 -0.4941 + 202ILE HG1180707 6.157 0.133 17.086 -0.1606 -0.3236 -1.3212 + 202ILE HG1280708 6.129 0.253 16.971 -2.5898 -1.9530 -0.2630 + 202ILE CD80709 6.020 0.279 17.156 -0.1390 0.0677 0.3097 + 202ILE HD180710 5.936 0.220 17.113 2.0819 -1.3545 -2.4762 + 202ILE HD280711 6.000 0.388 17.166 0.5579 0.0134 3.5014 + 202ILE HD380712 6.024 0.251 17.264 -0.0077 1.4612 0.6790 + 202ILE C80713 6.364 0.539 17.225 -0.2342 -0.8260 -0.2775 + 202ILE O80714 6.367 0.543 17.345 0.0554 -0.0923 -0.1501 + 203ILE N80715 6.458 0.602 17.153 -0.1842 0.8133 0.7619 + 203ILE HN80716 6.445 0.611 17.055 -1.3450 0.2730 0.8484 + 203ILE CA80717 6.566 0.687 17.210 0.5347 -0.0909 -1.2932 + 203ILE HA80718 6.618 0.631 17.286 0.5603 1.6643 0.0449 + 203ILE CB80719 6.680 0.730 17.120 0.1641 0.4657 -0.3855 + 203ILE HB80720 6.632 0.793 17.042 -1.9354 -0.8238 -0.1982 + 203ILE CG280721 6.777 0.833 17.191 -0.3067 0.2477 -0.7290 + 203ILE HG2180722 6.736 0.934 17.171 -0.1047 0.2106 -1.3492 + 203ILE HG2280723 6.880 0.832 17.149 0.0278 -1.5819 0.0278 + 203ILE HG2380724 6.778 0.814 17.301 -1.1355 1.2070 -0.5517 + 203ILE CG180725 6.761 0.607 17.050 -0.0168 0.0125 -0.2140 + 203ILE HG1180726 6.685 0.540 17.004 -0.5233 -1.2387 2.3086 + 203ILE HG1280727 6.809 0.544 17.127 0.6628 -1.1240 -1.5154 + 203ILE CD80728 6.860 0.654 16.939 0.2968 0.4781 -0.1550 + 203ILE HD180729 6.807 0.713 16.861 -2.7488 -0.4216 1.0786 + 203ILE HD280730 6.907 0.567 16.890 -1.5013 0.9613 -2.9671 + 203ILE HD380731 6.935 0.716 16.992 0.1789 0.9604 -0.5419 + 203ILE C80732 6.511 0.824 17.275 -0.5374 -0.4322 0.7591 + 203ILE O80733 6.551 0.860 17.387 0.0317 -0.5313 0.6971 + 204VAL N80734 6.412 0.886 17.205 0.7844 0.7176 -0.3756 + 204VAL HN80735 6.404 0.869 17.108 2.0150 -0.6882 -0.2567 + 204VAL CA80736 6.342 1.007 17.253 -0.2196 -0.7309 0.2190 + 204VAL HA80737 6.411 1.088 17.269 0.0846 -1.0194 0.3740 + 204VAL CB80738 6.245 1.065 17.146 -0.4545 -0.7695 -0.2045 + 204VAL HB80739 6.193 0.971 17.118 -2.3946 0.6483 -1.7112 + 204VAL CG180740 6.156 1.181 17.187 0.8855 -0.3606 -0.1507 + 204VAL HG1180741 6.094 1.160 17.277 0.8871 -1.2547 -0.3441 + 204VAL HG1280742 6.090 1.221 17.107 -1.7061 -2.9650 0.4921 + 204VAL HG1380743 6.217 1.265 17.225 0.4391 -0.0871 -0.0235 + 204VAL CG280744 6.321 1.115 17.017 -0.5469 0.4433 0.3984 + 204VAL HG2180745 6.376 1.211 17.028 0.8471 -0.0650 -1.6768 + 204VAL HG2280746 6.244 1.125 16.938 -0.8471 -3.5937 -0.0066 + 204VAL HG2380747 6.387 1.034 16.981 -1.9254 -0.5983 0.1299 + 204VAL C80748 6.280 0.982 17.390 0.3497 0.8065 0.0668 + 204VAL O80749 6.280 1.059 17.484 0.2761 -0.1724 0.2869 + 205GLY N80750 6.217 0.863 17.412 -0.1630 0.7113 0.3630 + 205GLY HN80751 6.209 0.805 17.332 0.5181 1.7740 -0.4979 + 205GLY CA80752 6.166 0.823 17.539 -0.3507 0.0222 -0.9289 + 205GLY HA180753 6.123 0.725 17.525 -0.3180 -0.2561 0.7755 + 205GLY HA280754 6.086 0.890 17.569 0.3924 0.3883 0.3014 + 205GLY C80755 6.265 0.797 17.649 -0.0381 0.6756 0.4450 + 205GLY O80756 6.246 0.835 17.760 -0.1952 -0.6166 0.3922 + 206ILE N80757 6.382 0.731 17.616 1.2614 -0.3706 -0.1276 + 206ILE HN80758 6.394 0.698 17.522 1.3992 0.6410 -0.4714 + 206ILE CA80759 6.488 0.710 17.712 0.7975 -0.3300 -0.4351 + 206ILE HA80760 6.444 0.668 17.801 1.0158 0.5606 0.1109 + 206ILE CB80761 6.596 0.611 17.658 0.7659 -0.3239 0.4243 + 206ILE HB80762 6.621 0.647 17.556 3.0701 0.7978 1.3297 + 206ILE CG280763 6.723 0.614 17.742 -0.3056 0.0169 -0.4196 + 206ILE HG2180764 6.801 0.566 17.679 0.4874 0.9637 -0.1801 + 206ILE HG2280765 6.714 0.568 17.843 -0.1374 -0.6257 -0.6927 + 206ILE HG2380766 6.756 0.718 17.759 1.9379 -0.5806 -0.7673 + 206ILE CG180767 6.547 0.466 17.662 -0.3216 0.0421 -0.2751 + 206ILE HG1180768 6.440 0.473 17.632 -0.8631 2.1127 1.8504 + 206ILE HG1280769 6.565 0.427 17.765 2.1008 1.2210 -0.2028 + 206ILE CD80770 6.615 0.371 17.567 -0.3191 -0.0681 -0.4549 + 206ILE HD180771 6.580 0.265 17.574 -2.8063 0.7225 0.2919 + 206ILE HD280772 6.725 0.372 17.580 -0.2145 0.8294 -1.3799 + 206ILE HD380773 6.596 0.404 17.463 0.4127 -0.5411 -0.7482 + 206ILE C80774 6.549 0.838 17.759 0.1129 -0.0921 -0.1514 + 206ILE O80775 6.574 0.861 17.880 -0.1857 -0.1694 0.2183 + 207VAL N80776 6.563 0.935 17.665 0.3982 -0.0605 0.2270 + 207VAL HN80777 6.550 0.913 17.569 -1.1783 1.9273 -0.0894 + 207VAL CA80778 6.583 1.075 17.698 0.4095 -0.0576 0.7699 + 207VAL HA80779 6.679 1.088 17.746 -0.2584 0.3177 2.0666 + 207VAL CB80780 6.583 1.166 17.563 -0.2515 0.3285 -0.4400 + 207VAL HB80781 6.508 1.111 17.502 -1.3906 -1.3765 2.2658 + 207VAL CG180782 6.539 1.311 17.583 0.5918 0.2479 -0.9395 + 207VAL HG1180783 6.576 1.368 17.671 -0.6899 0.9307 -0.8074 + 207VAL HG1280784 6.428 1.312 17.586 0.5476 0.2998 -2.0496 + 207VAL HG1380785 6.565 1.377 17.497 0.9775 -0.2188 -1.1838 + 207VAL CG280786 6.715 1.145 17.488 0.3967 0.0404 0.3883 + 207VAL HG2180787 6.746 1.039 17.488 1.4378 0.3361 1.1362 + 207VAL HG2280788 6.793 1.204 17.541 0.7934 0.4205 -0.5894 + 207VAL HG2380789 6.711 1.186 17.385 3.3696 3.0588 1.3112 + 207VAL C80790 6.481 1.133 17.790 -0.4630 0.1124 -0.0653 + 207VAL O80791 6.514 1.197 17.892 -0.4998 -0.2564 0.2707 + 208LEU N80792 6.346 1.113 17.769 -0.3343 -0.3598 -0.6363 + 208LEU HN80793 6.318 1.061 17.689 -0.7312 -1.5018 0.2258 + 208LEU CA80794 6.246 1.172 17.859 0.2500 1.2117 -0.6127 + 208LEU HA80795 6.275 1.276 17.866 2.1752 0.8151 -1.8498 + 208LEU CB80796 6.116 1.164 17.784 0.2457 0.5841 -0.4479 + 208LEU HB180797 6.030 1.184 17.851 -0.3065 1.0530 -1.2854 + 208LEU HB280798 6.107 1.065 17.734 0.0833 0.2069 0.3105 + 208LEU CG80799 6.105 1.264 17.660 -0.3079 -0.3432 0.1837 + 208LEU HG80800 6.201 1.269 17.605 -0.0998 1.2052 0.6438 + 208LEU CD180801 5.980 1.232 17.573 -0.3417 -0.0752 -0.2569 + 208LEU HD1180802 5.891 1.214 17.637 0.7495 0.2280 1.4217 + 208LEU HD1280803 6.004 1.135 17.525 1.0482 0.8271 -1.4625 + 208LEU HD1380804 5.961 1.311 17.497 0.7995 3.4493 2.8274 + 208LEU CD280805 6.073 1.414 17.718 0.5910 0.3481 -0.2420 + 208LEU HD2180806 5.973 1.405 17.766 1.0927 1.0460 0.9752 + 208LEU HD2280807 6.074 1.492 17.638 2.1740 0.7200 0.1189 + 208LEU HD2380808 6.152 1.435 17.793 1.7352 0.5318 -1.4722 + 208LEU C80809 6.235 1.111 17.989 -0.2633 0.1591 -0.7387 + 208LEU O80810 6.211 1.186 18.087 0.1178 -0.7693 -0.5603 + 209GLY N80811 6.256 0.982 18.000 -0.2260 0.1642 1.0197 + 209GLY HN80812 6.261 0.924 17.919 1.2974 1.7080 -0.0765 + 209GLY CA80813 6.276 0.928 18.136 0.0370 -0.7283 0.6485 + 209GLY HA180814 6.253 0.823 18.136 -5.1156 0.1041 1.7819 + 209GLY HA280815 6.197 0.975 18.193 0.5714 0.7267 0.2393 + 209GLY C80816 6.405 0.957 18.210 -0.5199 -0.5317 -0.6746 + 209GLY O80817 6.404 0.974 18.329 -0.4316 -0.1405 -0.2888 + 210LEU N80818 6.518 0.978 18.136 -0.1996 -0.1620 -0.3985 + 210LEU HN80819 6.517 0.946 18.042 -1.4931 1.1314 -0.8556 + 210LEU CA80820 6.638 1.038 18.193 -0.7942 -0.6506 0.4151 + 210LEU HA80821 6.670 0.969 18.270 1.1675 1.7322 1.8867 + 210LEU CB80822 6.741 1.035 18.081 -0.5547 0.0557 -0.2396 + 210LEU HB180823 6.692 1.075 17.990 -2.4882 -2.2442 -0.2930 + 210LEU HB280824 6.759 0.927 18.063 1.7911 0.1545 1.0296 + 210LEU CG80825 6.877 1.094 18.113 0.4878 0.1391 0.2072 + 210LEU HG80826 6.861 1.200 18.139 0.7000 0.1582 0.2673 + 210LEU CD180827 6.957 1.031 18.232 0.3385 -0.4381 0.4284 + 210LEU HD1180828 6.896 1.011 18.323 1.7230 -0.2084 1.4488 + 210LEU HD1280829 7.037 1.103 18.260 -0.4869 0.2739 1.0550 + 210LEU HD1380830 6.989 0.927 18.213 -0.6557 -0.2142 -3.2544 + 210LEU CD280831 6.959 1.101 17.978 0.4090 0.6390 -0.8569 + 210LEU HD2180832 7.019 1.010 17.959 0.8214 1.1725 -2.2389 + 210LEU HD2280833 7.026 1.189 17.976 -1.3780 2.1090 0.1148 + 210LEU HD2380834 6.894 1.119 17.889 -1.2372 1.3791 0.4302 + 210LEU C80835 6.617 1.174 18.251 -0.0682 -0.5220 0.0544 + 210LEU O80836 6.655 1.210 18.365 -0.6269 0.0145 -0.0607 + 211LEU N80837 6.545 1.264 18.180 0.1185 0.0817 -0.0445 + 211LEU HN80838 6.504 1.228 18.097 -0.7304 2.1921 -0.6036 + 211LEU CA80839 6.508 1.406 18.216 -0.3788 -0.0386 -0.6323 + 211LEU HA80840 6.599 1.462 18.233 0.4551 -1.6261 0.4065 + 211LEU CB80841 6.426 1.462 18.101 -0.0723 -0.2172 0.9534 + 211LEU HB180842 6.346 1.388 18.080 -1.1415 0.7364 1.5789 + 211LEU HB280843 6.487 1.479 18.010 -0.1260 0.6920 1.0815 + 211LEU CG80844 6.350 1.605 18.117 0.1041 0.4646 0.0358 + 211LEU HG80845 6.282 1.599 18.205 -0.0754 -0.5653 -0.1701 + 211LEU CD180846 6.459 1.714 18.147 -0.0385 0.0510 -0.0987 + 211LEU HD1180847 6.551 1.698 18.086 0.8259 2.7683 0.3894 + 211LEU HD1280848 6.486 1.696 18.253 0.1242 -1.1413 -0.3168 + 211LEU HD1380849 6.415 1.814 18.127 -1.7820 -0.9136 -1.4046 + 211LEU CD280850 6.265 1.620 17.992 -0.7277 -0.3143 -0.2979 + 211LEU HD2180851 6.209 1.715 18.005 -1.3745 -0.9296 2.0059 + 211LEU HD2280852 6.191 1.537 17.986 -0.2610 -0.9235 1.6320 + 211LEU HD2380853 6.335 1.618 17.906 -0.0257 -2.8369 0.2341 + 211LEU C80854 6.434 1.403 18.346 0.8497 0.5510 0.5528 + 211LEU O80855 6.458 1.476 18.442 0.4681 0.0264 0.4508 + 212VAL N80856 6.331 1.314 18.363 0.2007 0.5660 -0.0270 + 212VAL HN80857 6.311 1.242 18.297 -0.4549 1.0001 -0.3051 + 212VAL CA80858 6.267 1.277 18.496 -0.4207 -0.2895 0.5266 + 212VAL HA80859 6.232 1.372 18.532 0.0831 -0.0263 0.3335 + 212VAL CB80860 6.152 1.185 18.479 0.0269 0.4020 -0.5219 + 212VAL HB80861 6.189 1.091 18.432 -3.0220 -1.3137 0.2175 + 212VAL CG180862 6.093 1.153 18.619 0.2445 -0.0429 0.2900 + 212VAL HG1180863 6.038 1.239 18.665 -0.0875 0.2148 -0.5743 + 212VAL HG1280864 6.159 1.109 18.697 0.4179 -1.3516 -0.5792 + 212VAL HG1380865 6.005 1.088 18.602 0.4549 0.1436 -1.6748 + 212VAL CG280866 6.041 1.258 18.403 0.4014 -0.0676 0.0663 + 212VAL HG2180867 6.083 1.270 18.300 1.7426 -2.1632 0.3084 + 212VAL HG2280868 6.033 1.354 18.458 0.1494 0.0826 -0.2263 + 212VAL HG2380869 5.951 1.193 18.412 0.8795 -0.7594 -0.0622 + 212VAL C80870 6.358 1.232 18.609 0.3557 -0.1866 0.6476 + 212VAL O80871 6.344 1.286 18.720 -0.1995 0.0389 0.0539 + 213PHE N80872 6.437 1.128 18.586 1.0052 0.0740 0.1109 + 213PHE HN80873 6.441 1.089 18.495 3.3228 -0.2710 0.2826 + 213PHE CA80874 6.523 1.063 18.685 -0.1914 0.5591 0.3017 + 213PHE HA80875 6.457 1.026 18.762 1.7080 -2.1998 0.7567 + 213PHE CB80876 6.597 0.932 18.635 -0.2208 -0.6433 0.1282 + 213PHE HB180877 6.702 0.920 18.670 0.2426 0.7625 -0.6713 + 213PHE HB280878 6.587 0.939 18.525 0.3902 -0.6001 0.0728 + 213PHE CG80879 6.524 0.796 18.665 0.6314 0.0196 -0.0360 + 213PHE CD180880 6.510 0.756 18.797 0.2615 0.5305 0.1132 + 213PHE HD180881 6.547 0.823 18.873 0.3152 1.4481 -0.7004 + 213PHE CE180882 6.446 0.629 18.824 -0.4388 0.6718 -0.9006 + 213PHE HE180883 6.431 0.599 18.927 -1.3664 -1.2552 -1.5560 + 213PHE CZ80884 6.389 0.557 18.716 0.5334 0.0535 -0.0084 + 213PHE HZ80885 6.344 0.459 18.727 -0.6084 0.5245 -0.3593 + 213PHE CD280886 6.479 0.719 18.562 0.3097 0.8375 -0.2894 + 213PHE HD280887 6.484 0.760 18.462 1.3617 0.1507 -0.5436 + 213PHE CE280888 6.412 0.595 18.583 -0.3918 -0.1632 0.0022 + 213PHE HE280889 6.377 0.530 18.505 -0.1219 -0.6885 0.3131 + 213PHE C80890 6.616 1.159 18.742 -1.3005 0.3087 0.2504 + 213PHE O80891 6.622 1.168 18.862 0.3897 0.5562 0.1005 + 214VAL N80892 6.690 1.234 18.661 0.2297 -0.0960 -0.1067 + 214VAL HN80893 6.701 1.217 18.563 -1.9614 -0.1901 -0.3883 + 214VAL CA80894 6.774 1.336 18.711 -0.3995 0.7325 -0.2993 + 214VAL HA80895 6.834 1.289 18.787 -1.1822 -0.9020 -0.6446 + 214VAL CB80896 6.855 1.403 18.592 -0.2483 -0.2562 -0.2037 + 214VAL HB80897 6.791 1.441 18.509 -0.4670 2.2043 1.0008 + 214VAL CG180898 6.935 1.528 18.652 -0.4300 0.5115 0.2412 + 214VAL HG1180899 7.008 1.563 18.576 -0.0119 0.9245 0.8237 + 214VAL HG1280900 6.988 1.515 18.749 1.4747 -0.3423 -0.8549 + 214VAL HG1380901 6.861 1.608 18.673 -1.5649 -0.2010 -0.9113 + 214VAL CG280902 6.944 1.296 18.536 0.0271 0.9070 0.8116 + 214VAL HG2180903 6.880 1.232 18.471 0.4449 2.1135 -0.8449 + 214VAL HG2280904 7.014 1.250 18.609 1.1116 1.7026 0.3050 + 214VAL HG2380905 7.011 1.346 18.463 0.2016 -2.6074 -1.7178 + 214VAL C80906 6.701 1.451 18.778 0.2712 -0.3053 0.1840 + 214VAL O80907 6.730 1.491 18.892 -0.5424 -0.7139 0.4880 + 215SER N80908 6.593 1.513 18.717 -0.6903 0.0868 -0.2070 + 215SER HN80909 6.569 1.488 18.624 -0.9752 -0.9980 0.1393 + 215SER CA80910 6.530 1.633 18.772 0.9419 0.7516 0.7020 + 215SER HA80911 6.606 1.707 18.795 2.0372 0.3871 -1.4782 + 215SER CB80912 6.437 1.710 18.672 -0.0118 0.5409 0.5791 + 215SER HB180913 6.513 1.728 18.594 0.2415 0.1604 0.7333 + 215SER HB280914 6.408 1.810 18.711 -2.0345 -0.6191 2.2918 + 215SER OG80915 6.325 1.629 18.622 -0.0821 0.0607 -0.3838 + 215SER HG180916 6.363 1.571 18.556 0.9034 0.0519 0.1744 + 215SER C80917 6.441 1.610 18.891 -0.6063 -0.2735 -0.1288 + 215SER O80918 6.430 1.702 18.974 0.8107 0.0509 0.3825 + 216THR N80919 6.367 1.496 18.906 0.0194 0.7302 0.0175 + 216THR HN80920 6.379 1.427 18.836 -0.7977 1.4767 -0.8777 + 216THR CA80921 6.249 1.486 18.994 -0.2585 0.0364 0.4568 + 216THR HA80922 6.247 1.574 19.056 -0.2700 -0.3908 1.0750 + 216THR CB80923 6.114 1.480 18.913 -1.4856 0.0527 1.0587 + 216THR HB80924 6.109 1.382 18.860 -4.4802 0.0447 1.1785 + 216THR OG180925 6.117 1.594 18.826 0.3974 -0.0129 0.0114 + 216THR HG180926 6.198 1.591 18.774 0.0872 2.4014 -0.7687 + 216THR CG280927 5.992 1.496 19.002 0.6426 -0.2658 -0.1066 + 216THR HG2180928 5.953 1.408 19.057 -1.6699 0.2567 -0.8152 + 216THR HG2280929 5.910 1.530 18.935 0.7820 -0.8709 -0.5966 + 216THR HG2380930 5.998 1.585 19.069 -2.3513 1.3113 -1.7188 + 216THR C80931 6.240 1.367 19.098 0.4182 -0.3003 0.0322 + 216THR O80932 6.290 1.263 19.063 0.1865 -0.3595 -0.3948 + 217THR N80933 6.189 1.388 19.220 0.3915 0.2985 -0.0505 + 217THR HN80934 6.158 1.476 19.255 -0.0930 -0.3776 1.2819 + 217THR CA80935 6.171 1.291 19.326 -0.0420 0.0919 -0.3801 + 217THR HA80936 6.206 1.195 19.292 0.5977 0.4722 -0.7946 + 217THR CB80937 6.248 1.328 19.457 -0.1250 -0.0165 -0.5636 + 217THR HB80938 6.221 1.431 19.488 -1.5586 -0.7598 0.8270 + 217THR OG180939 6.389 1.325 19.428 0.3064 0.2003 0.5860 + 217THR HG180940 6.410 1.413 19.394 -0.6328 0.5986 1.0056 + 217THR CG280941 6.231 1.222 19.563 0.0045 -0.2676 0.0660 + 217THR HG2180942 6.129 1.216 19.608 -0.2657 -1.5307 -0.6549 + 217THR HG2280943 6.298 1.233 19.651 -1.7859 -2.3588 1.8283 + 217THR HG2380944 6.248 1.120 19.523 3.4498 -1.2374 3.4658 + 217THR C80945 6.031 1.305 19.375 -0.1875 -0.4399 0.1603 + 217THR O80946 5.998 1.416 19.414 0.0793 0.7703 -0.2038 + 218VAL N80947 5.948 1.202 19.360 0.3854 0.7463 -0.4204 + 218VAL HN80948 5.986 1.112 19.342 -0.2536 0.1774 0.9108 + 218VAL CA80949 5.807 1.186 19.407 -0.1669 0.0940 -0.4425 + 218VAL HA80950 5.747 1.263 19.360 -0.5422 -0.1127 -0.2951 + 218VAL CB80951 5.740 1.064 19.341 0.1695 0.0069 0.1418 + 218VAL HB80952 5.812 0.982 19.361 0.5996 0.1229 -0.8996 + 218VAL CG180953 5.600 1.025 19.386 0.0511 -0.2346 -1.1396 + 218VAL HG1180954 5.542 0.951 19.326 -1.6918 0.0368 0.1339 + 218VAL HG1280955 5.543 1.120 19.394 0.2636 -0.1709 -0.3391 + 218VAL HG1380956 5.601 0.989 19.491 0.5289 2.7373 -0.0321 + 218VAL CG280957 5.733 1.083 19.187 0.3194 -0.1046 0.0325 + 218VAL HG2180958 5.839 1.080 19.157 1.5679 -0.0102 3.8641 + 218VAL HG2280959 5.678 1.176 19.159 -0.9447 -0.3424 1.5690 + 218VAL HG2380960 5.679 1.001 19.135 0.5203 -0.1602 -0.0861 + 218VAL C80961 5.784 1.206 19.554 0.2656 -0.1242 -0.3808 + 218VAL O80962 5.698 1.274 19.605 0.2856 -0.2990 -0.0377 + 219THR N80963 5.870 1.133 19.633 0.4778 -0.4427 0.4151 + 219THR HN80964 5.938 1.073 19.593 -0.2995 0.9290 -3.3224 + 219THR CA80965 5.876 1.162 19.775 0.5063 -1.2592 -0.2252 + 219THR HA80966 5.774 1.141 19.801 0.0031 -0.4473 -1.4634 + 219THR CB80967 5.971 1.071 19.849 -0.3583 -0.3739 -0.1774 + 219THR HB80968 6.076 1.087 19.816 0.3102 -0.0566 1.9363 + 219THR OG180969 5.932 0.936 19.825 -0.1456 -0.4890 0.1614 + 219THR HG180970 5.969 0.907 19.741 -0.3391 -1.3774 0.3703 + 219THR CG280971 5.960 1.090 20.000 0.7898 -0.6505 0.1144 + 219THR HG2180972 5.854 1.088 20.035 -0.1050 -1.7101 -2.3981 + 219THR HG2280973 6.006 1.187 20.027 -1.0656 0.1586 0.5761 + 219THR HG2380974 6.024 1.021 20.060 2.5541 -0.3857 -1.3901 + 219THR C80975 5.897 1.308 19.811 -0.0553 -0.0024 -0.0889 + 219THR O80976 5.976 1.382 19.753 0.5295 0.0050 -0.4780 + 220ALA N80977 5.829 1.358 19.920 0.8643 0.3445 0.8192 + 220ALA HN80978 5.759 1.298 19.959 1.0108 0.8465 1.9056 + 220ALA CA80979 5.864 1.492 19.974 0.6410 0.6867 0.1928 + 220ALA HA80980 5.867 1.561 19.891 1.2910 -0.3773 -0.6797 + 220ALA CB80981 5.756 1.523 20.076 0.3391 0.0506 -0.0815 + 220ALA HB180982 5.658 1.540 20.028 1.2200 0.1516 -1.9570 + 220ALA HB280983 5.773 1.613 20.139 -1.9458 0.0551 0.5886 + 220ALA HB380984 5.756 1.433 20.140 -1.6951 0.8217 1.0787 + 220ALA C80985 6.005 1.506 20.034 0.1032 -0.0646 0.3969 + 220ALA O80986 6.059 1.405 20.083 0.1673 0.3920 0.2969 + 221THR N80987 6.075 1.625 20.028 0.3471 -0.7903 0.8721 + 221THR HN80988 6.023 1.705 19.999 3.5724 1.3581 0.6184 + 221THR CA80989 6.214 1.656 20.059 0.6058 0.2324 0.8069 + 221THR HA80990 6.284 1.601 19.998 1.3120 1.2480 0.6759 + 221THR CB80991 6.252 1.803 20.031 0.5112 0.0809 -0.1697 + 221THR HB80992 6.227 1.818 19.924 0.3281 -0.6632 -0.2398 + 221THR OG180993 6.396 1.832 20.037 -0.0884 -1.0085 -0.0871 + 221THR HG180994 6.427 1.792 19.956 -2.1648 1.7826 -2.4945 + 221THR CG280995 6.178 1.902 20.122 0.2634 -0.2181 0.7089 + 221THR HG2180996 6.204 2.005 20.089 -0.6458 -0.7695 -1.9260 + 221THR HG2280997 6.225 1.899 20.223 0.1762 2.6956 0.9209 + 221THR HG2380998 6.069 1.888 20.110 0.1904 1.1822 -0.5783 + 221THR C80999 6.244 1.624 20.201 -0.5944 0.1457 0.1225 + 221THR O81000 6.165 1.629 20.295 -0.1573 0.3279 0.1470 + 222LYS N81001 6.371 1.581 20.225 -0.4267 -0.4376 -0.4191 + 222LYS HN81002 6.429 1.559 20.147 -1.0788 -3.3558 -0.1854 + 222LYS CA81003 6.430 1.556 20.354 -0.2551 -0.3013 0.5400 + 222LYS HA81004 6.355 1.539 20.430 -0.7924 -1.8600 -0.2774 + 222LYS CB81005 6.521 1.434 20.360 0.8634 0.5432 0.7716 + 222LYS HB181006 6.578 1.422 20.455 0.6947 1.4094 0.9994 + 222LYS HB281007 6.590 1.444 20.274 2.5240 0.0068 1.9819 + 222LYS CG81008 6.444 1.298 20.337 0.3083 0.6345 0.2602 + 222LYS HG181009 6.517 1.216 20.354 -0.1503 0.4619 1.4737 + 222LYS HG281010 6.415 1.295 20.230 2.5014 -0.5810 -0.3771 + 222LYS CD81011 6.324 1.274 20.430 -0.3449 -0.6374 0.1085 + 222LYS HD181012 6.280 1.175 20.405 -0.1223 -0.8414 0.5186 + 222LYS HD281013 6.249 1.355 20.410 0.2604 -0.1052 -0.0437 + 222LYS CE81014 6.364 1.274 20.584 0.2918 -0.0513 0.8631 + 222LYS HE181015 6.276 1.249 20.647 -0.1026 -1.7832 -0.2998 + 222LYS HE281016 6.406 1.375 20.600 -0.7247 0.4215 0.6763 + 222LYS NZ81017 6.465 1.171 20.625 0.4254 -0.2823 0.0211 + 222LYS HZ181018 6.441 1.076 20.590 -0.2698 -0.2926 0.5048 + 222LYS HZ281019 6.452 1.159 20.727 -0.0762 -2.2240 -0.2251 + 222LYS HZ381020 6.565 1.193 20.604 0.5217 -0.5720 0.1715 + 222LYS C81021 6.508 1.679 20.401 0.4121 0.6821 -0.6612 + 222LYS O81022 6.587 1.665 20.493 0.3933 0.1816 0.0261 + 223GLY N81023 6.482 1.803 20.342 -0.0120 0.5445 -0.2702 + 223GLY HN81024 6.424 1.823 20.264 0.5279 -0.2734 -0.8972 + 223GLY CA81025 6.562 1.917 20.392 -0.0199 0.2602 0.4560 + 223GLY HA181026 6.618 1.890 20.481 -0.4565 -1.4595 0.2386 + 223GLY HA281027 6.497 2.002 20.400 1.0614 1.2131 -0.4191 + 223GLY C81028 6.663 1.955 20.287 0.6793 -0.2599 -0.0595 + 223GLY O81029 6.773 1.990 20.319 -0.1037 -0.9444 0.0310 + 224TYR N81030 6.638 1.955 20.157 0.1203 -0.4731 0.0609 + 224TYR HN81031 6.550 1.952 20.110 -0.2028 1.6332 0.4407 + 224TYR CA81032 6.751 1.958 20.059 -0.4173 -0.0558 0.3527 + 224TYR HA81033 6.838 2.015 20.089 -1.7987 2.5791 -0.2951 + 224TYR CB81034 6.792 1.815 20.019 -0.5027 0.4236 -0.4695 + 224TYR HB181035 6.851 1.833 19.927 -0.6137 3.0885 -0.1000 + 224TYR HB281036 6.705 1.752 19.989 -0.4487 0.6939 -1.2268 + 224TYR CG81037 6.869 1.763 20.133 0.2501 0.0644 -0.1332 + 224TYR CD181038 6.805 1.671 20.216 0.2751 -0.0344 -0.3261 + 224TYR HD181039 6.701 1.647 20.197 0.2366 0.6008 -0.9611 + 224TYR CE181040 6.871 1.618 20.330 0.1516 0.2173 -0.2780 + 224TYR HE181041 6.810 1.564 20.401 0.5580 -1.0144 -0.8359 + 224TYR CZ81042 7.006 1.650 20.351 -0.5016 0.0728 0.1056 + 224TYR OH81043 7.081 1.588 20.458 0.4094 -0.0103 -0.7270 + 224TYR HH81044 7.174 1.613 20.450 0.6823 -0.5311 0.6489 + 224TYR CD281045 7.002 1.788 20.152 -0.3018 0.0200 0.1297 + 224TYR HD281046 7.048 1.858 20.082 -0.9764 -0.5347 -0.8919 + 224TYR CE281047 7.073 1.737 20.264 -0.0525 0.4110 -0.5638 + 224TYR HE281048 7.178 1.759 20.269 -0.4906 2.4976 1.6419 + 224TYR C81049 6.707 2.023 19.929 0.4479 -0.4500 -0.0578 + 224TYR O81050 6.596 2.012 19.881 -0.0357 -0.0694 -1.2383 + 225ALA N81051 6.806 2.089 19.865 -0.5160 -0.1632 0.5339 + 225ALA HN81052 6.902 2.092 19.889 0.5062 1.8378 -3.0505 + 225ALA CA81053 6.793 2.152 19.737 -0.1167 -0.5154 -0.1307 + 225ALA HA81054 6.710 2.219 19.755 -1.4109 -1.7191 -1.3967 + 225ALA CB81055 6.919 2.241 19.707 0.5693 0.5593 -0.4719 + 225ALA HB181056 6.920 2.313 19.792 -0.3581 1.6307 -1.3468 + 225ALA HB281057 6.898 2.302 19.617 0.5035 1.7275 0.3186 + 225ALA HB381058 7.009 2.177 19.700 1.0947 1.2244 0.0550 + 225ALA C81059 6.749 2.067 19.620 -0.5950 0.1627 0.0283 + 225ALA O81060 6.800 1.955 19.598 0.5549 -0.4067 0.1738 + 226GLY N81061 6.640 2.115 19.547 0.1530 0.3117 0.5046 + 226GLY HN81062 6.606 2.204 19.577 0.5092 0.6106 0.0212 + 226GLY CA81063 6.571 2.041 19.440 0.2532 0.1067 0.3598 + 226GLY HA181064 6.476 2.086 19.420 0.1544 -0.4217 -0.4054 + 226GLY HA281065 6.574 1.936 19.464 0.8265 -0.1191 -0.6411 + 226GLY C81066 6.657 2.051 19.318 0.1252 0.2877 0.0828 + 226GLY O81067 6.772 2.086 19.310 0.4557 -0.6177 0.0542 + 227ALA N81068 6.598 2.016 19.201 0.1345 -0.3048 -0.2523 + 227ALA HN81069 6.507 1.974 19.202 -1.7559 3.3630 0.6089 + 227ALA CA81070 6.661 2.023 19.076 0.3327 0.3389 0.3515 + 227ALA HA81071 6.741 2.096 19.072 -0.9916 1.9337 1.5481 + 227ALA CB81072 6.726 1.894 19.035 -0.0534 0.7537 0.5664 + 227ALA HB181073 6.754 1.888 18.928 0.5322 0.5911 0.7263 + 227ALA HB281074 6.666 1.803 19.056 1.7053 -0.8598 -0.9924 + 227ALA HB381075 6.831 1.886 19.072 -0.2910 1.5817 1.4692 + 227ALA C81076 6.559 2.062 18.975 0.2001 -0.3472 0.1395 + 227ALA O81077 6.437 2.050 18.993 -0.1807 0.2960 0.7625 + 228GLY N81078 6.606 2.124 18.862 0.3168 0.1173 -0.3335 + 228GLY HN81079 6.703 2.142 18.852 0.1936 0.8250 -0.3216 + 228GLY CA81080 6.513 2.168 18.760 0.0217 0.0126 -0.7454 + 228GLY HA181081 6.530 2.275 18.754 -0.5874 0.1286 -0.4462 + 228GLY HA281082 6.409 2.150 18.780 0.0876 0.7337 0.3390 + 228GLY C81083 6.530 2.109 18.626 0.4873 0.0641 -0.6968 + 228GLY O81084 6.448 2.032 18.589 -0.1480 -0.0768 -0.1327 + 229LEU N81085 6.641 2.137 18.551 -0.4655 0.5434 0.1871 + 229LEU HN81086 6.712 2.188 18.599 0.3855 -2.9154 3.0133 + 229LEU CA81087 6.676 2.083 18.423 -0.3009 -0.4072 0.1508 + 229LEU HA81088 6.764 2.137 18.392 1.3471 -1.7273 2.2415 + 229LEU CB81089 6.704 1.934 18.435 0.4153 -0.6323 -0.6518 + 229LEU HB181090 6.610 1.882 18.461 0.3687 0.0072 0.5317 + 229LEU HB281091 6.782 1.919 18.513 1.2728 -1.8554 -1.6979 + 229LEU CG81092 6.759 1.861 18.312 0.3513 0.2575 0.3007 + 229LEU HG81093 6.677 1.861 18.237 0.5558 -0.3754 0.0687 + 229LEU CD181094 6.893 1.920 18.258 -0.0519 -0.3668 -0.6985 + 229LEU HD1181095 6.913 1.873 18.159 -0.5568 1.9601 -1.9961 + 229LEU HD1281096 6.977 1.902 18.327 0.0957 2.2844 -0.0663 + 229LEU HD1381097 6.876 2.030 18.248 -1.3999 -0.6094 -1.4141 + 229LEU CD281098 6.785 1.711 18.355 -0.4479 0.0878 -0.3847 + 229LEU HD2181099 6.864 1.724 18.431 -0.8743 0.5781 -0.0141 + 229LEU HD2281100 6.814 1.644 18.272 -0.3427 0.0138 -0.2882 + 229LEU HD2381101 6.696 1.674 18.411 -1.0336 1.1780 -0.5589 + 229LEU C81102 6.578 2.128 18.313 -0.6134 0.3946 0.3647 + 229LEU O81103 6.561 2.066 18.206 -0.1681 -0.2477 -0.3855 + 230ASN N81104 6.516 2.243 18.333 0.2617 -0.5326 0.3071 + 230ASN HN81105 6.551 2.292 18.412 2.6505 0.8734 -1.4619 + 230ASN CA81106 6.411 2.315 18.260 -0.2264 0.1218 -0.4741 + 230ASN HA81107 6.465 2.328 18.167 3.1762 -1.5204 1.0990 + 230ASN CB81108 6.287 2.226 18.233 -0.6222 -0.0907 -0.4545 + 230ASN HB181109 6.250 2.174 18.324 -1.2259 0.7770 -0.1938 + 230ASN HB281110 6.317 2.147 18.160 -2.0693 0.9035 -2.2241 + 230ASN CG81111 6.166 2.291 18.164 -0.4717 -0.3542 0.5883 + 230ASN OD181112 6.155 2.414 18.147 0.4629 0.4723 0.0717 + 230ASN ND281113 6.076 2.209 18.105 0.1620 0.5751 -0.0124 + 230ASN HD2181114 6.014 2.260 18.046 -0.0289 0.1876 -0.1511 + 230ASN HD2281115 6.101 2.112 18.098 1.8009 0.9610 0.0246 + 230ASN C81116 6.365 2.451 18.332 0.7885 -0.2785 -0.3167 + 230ASN O81117 6.298 2.449 18.429 0.0046 -0.2955 -0.3163 + 231PRO N81118 6.410 2.567 18.281 0.0836 -0.1942 -0.0160 + 231PRO CD81119 6.508 2.587 18.174 -0.3220 -0.6376 -0.5902 + 231PRO HD181120 6.447 2.588 18.082 0.4787 -0.7114 -1.1339 + 231PRO HD281121 6.582 2.504 18.163 -0.8602 -0.8645 -2.8995 + 231PRO CA81122 6.384 2.699 18.348 0.6201 -0.1286 -0.6411 + 231PRO HA81123 6.407 2.681 18.452 0.2125 -0.7712 -0.6499 + 231PRO CB81124 6.473 2.810 18.279 0.4391 0.6873 0.7450 + 231PRO HB181125 6.519 2.882 18.350 -0.4356 1.6032 0.4087 + 231PRO HB281126 6.417 2.862 18.199 -0.7789 1.2783 1.9345 + 231PRO CG81127 6.581 2.724 18.201 0.6623 0.0383 -0.8793 + 231PRO HG181128 6.616 2.774 18.108 0.1152 0.3395 -0.9300 + 231PRO HG281129 6.662 2.697 18.272 -0.1393 1.1249 0.4996 + 231PRO C81130 6.237 2.736 18.335 -0.0915 -0.4807 0.3019 + 231PRO O81131 6.179 2.792 18.435 -1.1379 -0.2263 0.4759 + 232ALA N81132 6.168 2.706 18.222 0.2002 0.1032 -0.8391 + 232ALA HN81133 6.202 2.632 18.164 -1.1880 -1.9922 0.8327 + 232ALA CA81134 6.028 2.724 18.199 -0.0561 -0.1814 -0.7882 + 232ALA HA81135 6.009 2.831 18.200 0.2305 -0.1315 -0.6800 + 232ALA CB81136 5.996 2.670 18.052 0.1823 0.9854 -0.4590 + 232ALA HB181137 6.047 2.742 17.983 1.1338 2.0593 1.2876 + 232ALA HB281138 5.887 2.673 18.031 0.2316 -0.5562 -1.0506 + 232ALA HB381139 6.037 2.569 18.032 2.9896 2.1285 -0.9378 + 232ALA C81140 5.940 2.648 18.296 0.5108 -0.2651 -0.2714 + 232ALA O81141 5.838 2.699 18.352 0.5095 -0.4884 0.3409 + 233ARG N81142 5.979 2.525 18.325 -0.3833 -0.2284 -0.0114 + 233ARG HN81143 6.052 2.481 18.273 1.1126 -0.0665 1.8252 + 233ARG CA81144 5.918 2.435 18.425 0.0291 -0.1303 -0.5847 + 233ARG HA81145 5.812 2.435 18.409 -0.3280 -2.1890 1.2571 + 233ARG CB81146 5.971 2.294 18.417 -0.0911 0.6142 -0.3163 + 233ARG HB181147 6.082 2.290 18.421 -0.1077 -0.6909 -0.5571 + 233ARG HB281148 5.946 2.241 18.322 3.8934 -2.3160 0.0063 + 233ARG CG81149 5.922 2.191 18.525 -0.0512 0.0828 -0.8467 + 233ARG HG181150 5.931 2.091 18.477 -0.2647 0.0923 -0.9083 + 233ARG HG281151 5.812 2.199 18.539 -0.0287 -0.8040 -0.1256 + 233ARG CD81152 5.990 2.195 18.662 0.3408 -0.4037 -0.8342 + 233ARG HD181153 5.978 2.290 18.718 -1.6095 -0.4934 -1.0236 + 233ARG HD281154 6.097 2.172 18.640 1.0503 1.3276 0.5605 + 233ARG NE81155 5.938 2.087 18.746 0.7981 0.0563 -0.3668 + 233ARG HE81156 5.995 2.007 18.766 -3.2436 -3.0400 0.0204 + 233ARG CZ81157 5.814 2.096 18.805 0.4961 0.5512 -0.5130 + 233ARG NH181158 5.722 2.191 18.794 0.2070 -0.0544 -0.2258 + 233ARG HH1181159 5.637 2.172 18.843 0.1843 -1.1357 -0.6630 + 233ARG HH1281160 5.743 2.273 18.740 1.6106 0.5102 1.1067 + 233ARG NH281161 5.779 1.987 18.869 0.8977 -0.5488 0.1213 + 233ARG HH2181162 5.853 1.925 18.893 -0.3316 -1.7882 0.8602 + 233ARG HH2281163 5.706 1.994 18.937 1.1265 -0.6363 0.3774 + 233ARG C81164 5.927 2.495 18.562 0.5866 -0.2737 0.9371 + 233ARG O81165 5.827 2.488 18.634 -0.3550 -0.1540 -0.5123 + 234CYS N81166 6.030 2.565 18.595 0.1349 0.7290 -0.0312 + 234CYS HN81167 6.111 2.577 18.538 1.3745 -1.1052 1.2118 + 234CYS CA81168 6.041 2.635 18.715 0.5747 0.4006 0.4206 + 234CYS HA81169 5.992 2.579 18.793 -1.0380 0.5137 -0.4852 + 234CYS CB81170 6.194 2.657 18.741 -0.0601 0.9325 0.0218 + 234CYS HB181171 6.210 2.718 18.832 0.2532 -0.6758 1.0823 + 234CYS HB281172 6.231 2.721 18.659 -1.2743 2.1412 0.3720 + 234CYS SG81173 6.284 2.500 18.760 0.0290 -0.3704 0.2951 + 234CYS HG181174 6.253 2.448 18.643 1.9673 0.4300 -0.6113 + 234CYS C81175 5.977 2.769 18.722 0.8000 1.1492 -0.3937 + 234CYS O81176 5.930 2.819 18.822 0.2977 -0.3603 -0.1705 + 235LEU N81177 5.960 2.834 18.602 -0.3118 0.0393 0.1086 + 235LEU HN81178 6.019 2.801 18.529 -1.0612 -0.1216 -0.4281 + 235LEU CA81179 5.879 2.951 18.589 0.4707 -0.3701 1.0232 + 235LEU HA81180 5.910 3.028 18.658 0.3831 0.0517 0.5993 + 235LEU CB81181 5.906 3.013 18.449 0.1938 0.1527 -0.6122 + 235LEU HB181182 5.866 2.942 18.374 -1.6671 0.7299 -0.2236 + 235LEU HB281183 6.015 3.013 18.428 0.5098 1.3199 0.8803 + 235LEU CG81184 5.851 3.154 18.431 -0.6928 0.5029 -0.0675 + 235LEU HG81185 5.756 3.172 18.486 1.0805 3.6722 2.3242 + 235LEU CD181186 5.948 3.255 18.491 0.4121 0.0751 0.2402 + 235LEU HD1181187 6.046 3.260 18.439 -0.1700 0.0512 -0.8882 + 235LEU HD1281188 5.965 3.239 18.599 -3.0786 1.1172 1.0443 + 235LEU HD1381189 5.908 3.358 18.499 -1.2435 -0.6699 1.9976 + 235LEU CD281190 5.825 3.184 18.284 -0.4767 -0.2051 -0.0815 + 235LEU HD2181191 5.783 3.285 18.268 2.1875 1.0742 0.4845 + 235LEU HD2281192 5.771 3.104 18.229 -0.9672 0.9174 -1.2766 + 235LEU HD2381193 5.924 3.200 18.235 -1.0747 0.3536 -1.1255 + 235LEU C81194 5.727 2.929 18.612 0.4910 -0.3672 -0.1664 + 235LEU O81195 5.665 3.007 18.683 -0.2012 -0.3131 -0.4020 + 236GLY N81196 5.672 2.818 18.571 0.1827 -0.1240 0.0060 + 236GLY HN81197 5.720 2.749 18.517 2.9477 0.1456 1.8872 + 236GLY CA81198 5.521 2.781 18.589 0.3573 -0.4124 0.0330 + 236GLY HA181199 5.502 2.684 18.546 -0.3042 0.3163 -1.4186 + 236GLY HA281200 5.464 2.851 18.530 1.1548 1.1002 1.0081 + 236GLY C81201 5.465 2.796 18.725 -0.2226 0.7359 -0.2590 + 236GLY O81202 5.377 2.877 18.738 -0.1478 -0.5330 -0.5920 + 237PRO N81203 5.505 2.720 18.829 -0.5336 0.0347 -0.3939 + 237PRO CD81204 5.615 2.622 18.826 0.9025 0.3893 -0.0152 + 237PRO HD181205 5.707 2.667 18.783 1.0383 2.0934 1.8794 + 237PRO HD281206 5.584 2.533 18.768 3.3437 0.3125 -1.3623 + 237PRO CA81207 5.444 2.740 18.963 0.1503 0.1065 0.7197 + 237PRO HA81208 5.336 2.739 18.957 0.1871 1.3714 -0.8155 + 237PRO CB81209 5.491 2.612 19.038 -0.2751 0.2087 0.0858 + 237PRO HB181210 5.426 2.533 18.994 -0.8784 0.4955 0.4474 + 237PRO HB281211 5.481 2.610 19.149 0.4878 -1.2887 0.1634 + 237PRO CG81212 5.634 2.592 18.977 0.4492 -0.4521 0.1105 + 237PRO HG181213 5.702 2.667 19.021 0.4835 -0.1683 -0.4098 + 237PRO HG281214 5.663 2.489 19.007 -2.6530 -1.2322 0.7633 + 237PRO C81215 5.492 2.873 19.020 -0.2407 0.0880 0.3576 + 237PRO O81216 5.422 2.931 19.102 0.0391 -0.0041 -0.4628 + 238ALA N81217 5.604 2.930 18.969 -0.6129 0.4844 0.1349 + 238ALA HN81218 5.655 2.891 18.893 -1.2534 2.3345 -1.3168 + 238ALA CA81219 5.646 3.066 19.016 -0.1611 0.5186 -0.2584 + 238ALA HA81220 5.643 3.080 19.123 -0.6637 -0.4406 -0.1344 + 238ALA CB81221 5.788 3.102 18.958 -0.5750 -0.3223 0.4189 + 238ALA HB181222 5.793 3.121 18.849 -0.8140 -1.4078 0.2033 + 238ALA HB281223 5.856 3.015 18.970 1.8882 1.6298 1.3885 + 238ALA HB381224 5.835 3.189 19.008 1.4963 -0.2536 -1.4861 + 238ALA C81225 5.553 3.177 18.974 0.0450 0.1017 0.0232 + 238ALA O81226 5.512 3.255 19.060 -0.0221 0.3944 0.1939 + 239ILE N81227 5.518 3.177 18.847 -0.1625 -0.0979 0.3099 + 239ILE HN81228 5.564 3.125 18.776 0.1742 0.4344 0.1393 + 239ILE CA81229 5.408 3.259 18.802 0.7277 0.1690 1.0195 + 239ILE HA81230 5.427 3.360 18.836 2.6011 1.3228 -2.8202 + 239ILE CB81231 5.406 3.275 18.644 -0.8971 -0.9110 -0.0652 + 239ILE HB81232 5.405 3.173 18.599 -0.4154 -0.3048 -1.5129 + 239ILE CG281233 5.281 3.363 18.602 -0.2797 0.0413 -0.1413 + 239ILE HG2181234 5.258 3.444 18.675 0.0840 0.9276 -0.9815 + 239ILE HG2281235 5.189 3.302 18.593 0.2710 -1.1224 1.6382 + 239ILE HG2381236 5.293 3.411 18.502 1.1868 -0.0926 -0.0556 + 239ILE CG181237 5.542 3.347 18.600 0.8627 -0.0660 0.6267 + 239ILE HG1181238 5.558 3.347 18.490 -1.5528 2.4776 0.1569 + 239ILE HG1281239 5.627 3.285 18.636 1.3287 -0.4893 -1.1089 + 239ILE CD81240 5.574 3.481 18.654 -0.7006 0.5227 -0.0481 + 239ILE HD181241 5.522 3.563 18.601 -0.7797 -0.5209 -1.6615 + 239ILE HD281242 5.680 3.509 18.636 -1.4013 2.3295 -1.8486 + 239ILE HD381243 5.555 3.503 18.761 -2.1892 3.3977 -0.7904 + 239ILE C81244 5.276 3.216 18.855 0.5290 -0.0103 0.3479 + 239ILE O81245 5.190 3.299 18.889 -0.7385 -0.5897 0.4111 + 240VAL N81246 5.241 3.085 18.852 -0.4789 0.4555 -0.5368 + 240VAL HN81247 5.304 3.014 18.822 0.6286 1.2187 -0.0917 + 240VAL CA81248 5.100 3.048 18.896 0.3299 -0.0715 -0.3972 + 240VAL HA81249 5.042 3.128 18.853 2.5067 1.1222 -1.2735 + 240VAL CB81250 5.049 2.915 18.843 -0.7882 -0.4058 -0.1815 + 240VAL HB81251 5.125 2.844 18.880 -0.1904 1.5206 2.5905 + 240VAL CG181252 4.908 2.880 18.908 0.2010 0.4585 -0.2582 + 240VAL HG1181253 4.842 2.970 18.913 0.8024 0.8437 1.4511 + 240VAL HG1281254 4.915 2.829 19.007 -0.5372 0.3957 -0.2274 + 240VAL HG1381255 4.869 2.803 18.838 0.7239 0.8903 -1.0273 + 240VAL CG281256 5.039 2.926 18.693 -0.1529 0.2590 0.4086 + 240VAL HG2181257 4.982 3.021 18.682 -0.0161 0.3345 0.3516 + 240VAL HG2281258 4.980 2.841 18.654 1.0824 -0.5670 0.2894 + 240VAL HG2381259 5.139 2.935 18.647 -1.0788 1.1302 -1.5811 + 240VAL C81260 5.075 3.072 19.044 0.2651 -0.6996 -0.1206 + 240VAL O81261 4.973 3.123 19.095 -0.3442 -0.0338 0.0006 + 241ARG N81262 5.182 3.056 19.131 0.2140 0.6726 0.0431 + 241ARG HN81263 5.263 3.003 19.105 1.3998 1.7195 1.4078 + 241ARG CA81264 5.152 3.049 19.278 -0.3477 -1.0590 0.4462 + 241ARG HA81265 5.047 3.057 19.302 0.0135 -1.8296 2.5047 + 241ARG CB81266 5.188 2.915 19.332 -0.0589 -0.6384 0.6241 + 241ARG HB181267 5.139 2.915 19.431 2.8888 -1.5418 2.2067 + 241ARG HB281268 5.297 2.908 19.355 0.0467 -0.6468 0.1303 + 241ARG CG81269 5.142 2.789 19.258 -0.4196 0.3506 0.3145 + 241ARG HG181270 5.196 2.782 19.161 -1.4004 -2.4098 -0.1207 + 241ARG HG281271 5.033 2.803 19.242 -0.6472 -2.1032 -0.7497 + 241ARG CD81272 5.172 2.660 19.332 -0.8951 -0.1989 0.5309 + 241ARG HD181273 5.280 2.634 19.335 -1.2535 -1.7957 1.1415 + 241ARG HD281274 5.121 2.581 19.273 -0.1597 -0.4598 0.2249 + 241ARG NE81275 5.124 2.669 19.474 -0.1708 0.0310 -0.6837 + 241ARG HE81276 5.103 2.762 19.507 2.4934 0.8518 -1.0468 + 241ARG CZ81277 5.074 2.578 19.549 -0.4112 -0.1766 0.2228 + 241ARG NH181278 4.997 2.604 19.651 0.1936 0.1981 0.0717 + 241ARG HH1181279 4.995 2.700 19.676 -0.6382 -0.3592 2.3364 + 241ARG HH1281280 4.941 2.527 19.683 -1.0697 1.4115 0.8714 + 241ARG NH281281 5.104 2.451 19.522 -0.7404 0.0413 -0.1635 + 241ARG HH2181282 5.168 2.424 19.450 -2.0701 0.4834 -1.5620 + 241ARG HH2281283 5.051 2.375 19.561 -0.4166 -1.2968 -2.1798 + 241ARG C81284 5.219 3.162 19.357 -0.0914 0.0170 -0.4681 + 241ARG O81285 5.170 3.198 19.467 -0.1610 0.2959 -0.8606 + 242GLY N81286 5.331 3.217 19.314 -0.5629 -0.3820 -0.7907 + 242GLY HN81287 5.378 3.192 19.229 1.1054 2.7627 -0.9611 + 242GLY CA81288 5.390 3.328 19.397 0.2885 0.3652 0.2641 + 242GLY HA181289 5.321 3.410 19.410 0.4502 0.2475 2.1242 + 242GLY HA281290 5.476 3.373 19.350 -2.3187 1.3496 -4.2127 + 242GLY C81291 5.447 3.276 19.531 -0.4368 -0.2156 0.3704 + 242GLY O81292 5.488 3.161 19.550 -0.3900 0.1944 0.2284 + 243GLY N81293 5.455 3.360 19.629 -0.2719 -0.5863 -0.0524 + 243GLY HN81294 5.414 3.448 19.606 2.4186 0.7219 -0.2395 + 243GLY CA81295 5.510 3.333 19.768 0.1845 -0.2521 -0.8672 + 243GLY HA181296 5.448 3.255 19.809 1.4101 -1.1664 -0.6740 + 243GLY HA281297 5.503 3.419 19.833 -0.8542 -1.2345 0.3774 + 243GLY C81298 5.655 3.291 19.771 0.0530 -0.0244 0.5418 + 243GLY O81299 5.740 3.362 19.724 -0.3249 -0.1308 -0.5128 + 244HSD N81300 5.684 3.172 19.821 0.6845 1.0840 -0.3995 + 244HSD HN81301 5.621 3.098 19.844 1.6894 0.1528 -0.5790 + 244HSD CA81302 5.815 3.113 19.838 -0.3615 0.1324 -0.1205 + 244HSD HA81303 5.886 3.194 19.831 -0.4277 0.0601 -2.3038 + 244HSD CB81304 5.829 3.050 19.982 0.0643 0.0052 0.3342 + 244HSD HB181305 5.929 3.006 20.000 -0.0609 -0.5703 -0.3179 + 244HSD HB281306 5.761 2.963 19.993 0.3092 -0.5681 -2.0095 + 244HSD ND181307 5.876 3.258 20.125 -0.7820 0.2010 0.3425 + 244HSD HD181308 5.965 3.278 20.082 -1.7213 0.9125 -1.3731 + 244HSD CG81309 5.794 3.153 20.088 0.1431 -0.1133 0.5377 + 244HSD CE181310 5.814 3.323 20.227 -0.0434 0.1258 0.0379 + 244HSD HE181311 5.856 3.405 20.286 1.6842 -0.7080 0.0379 + 244HSD NE281312 5.706 3.263 20.266 0.0175 -0.4953 -0.1209 + 244HSD CD281313 5.688 3.162 20.175 0.1734 0.9449 -0.2160 + 244HSD HD281314 5.607 3.090 20.176 0.4714 0.6106 0.1978 + 244HSD C81315 5.839 3.004 19.721 0.4206 -0.3217 0.5686 + 244HSD O81316 5.948 2.948 19.716 -0.2102 -0.0920 -0.6135 + 245LEU N81317 5.756 3.002 19.613 -0.1982 0.4604 0.8041 + 245LEU HN81318 5.673 3.055 19.604 0.0586 0.5629 -1.4322 + 245LEU CA81319 5.784 2.915 19.501 0.0752 -0.1872 -0.2511 + 245LEU HA81320 5.825 2.818 19.526 -1.2221 -1.4767 -2.8137 + 245LEU CB81321 5.659 2.876 19.422 -0.7893 -0.1618 0.5014 + 245LEU HB181322 5.686 2.847 19.318 -0.9150 -0.1070 0.4542 + 245LEU HB281323 5.601 2.969 19.408 1.4856 1.1763 -0.7255 + 245LEU CG81324 5.576 2.759 19.489 0.0603 0.2465 -0.2910 + 245LEU HG81325 5.481 2.770 19.432 0.5701 -0.3726 -1.2920 + 245LEU CD181326 5.651 2.627 19.466 -0.4213 -0.6359 -0.2532 + 245LEU HD1181327 5.689 2.626 19.362 2.3773 1.7572 0.6006 + 245LEU HD1281328 5.582 2.541 19.478 -1.0741 -0.1337 -0.3715 + 245LEU HD1381329 5.739 2.621 19.534 -1.2528 -0.2512 0.8867 + 245LEU CD281330 5.541 2.761 19.637 -0.6885 0.2294 -0.0914 + 245LEU HD2181331 5.461 2.836 19.657 -1.3378 -0.2888 -0.6923 + 245LEU HD2281332 5.630 2.792 19.695 1.2082 0.5314 -2.9207 + 245LEU HD2381333 5.507 2.659 19.663 1.4347 -0.4906 0.0260 + 245LEU C81334 5.892 2.978 19.415 0.2005 -0.5296 -0.0928 + 245LEU O81335 5.937 2.927 19.313 -0.5760 -0.1189 -0.2349 + 246TRP N81336 5.944 3.104 19.454 -0.4750 0.6897 0.2884 + 246TRP HN81337 5.897 3.135 19.536 -0.6946 -1.5053 1.0700 + 246TRP CA81338 6.041 3.185 19.384 -0.1896 0.4320 0.0153 + 246TRP HA81339 6.036 3.167 19.278 -0.5645 0.9848 -0.0658 + 246TRP CB81340 6.024 3.338 19.396 0.1650 -0.2929 -0.3107 + 246TRP HB181341 6.110 3.387 19.345 0.3185 -0.8097 -0.5539 + 246TRP HB281342 6.012 3.382 19.497 0.2072 3.2312 -1.6828 + 246TRP CG81343 5.902 3.391 19.324 -0.2187 -0.0682 1.1430 + 246TRP CD181344 5.786 3.434 19.380 -0.2649 -0.3654 0.5482 + 246TRP HD181345 5.770 3.427 19.486 1.3652 1.9273 1.0178 + 246TRP NE181346 5.706 3.479 19.281 -0.4442 0.0827 0.0285 + 246TRP HE181347 5.616 3.513 19.297 -0.7096 0.6898 -2.3709 + 246TRP CE281348 5.768 3.474 19.158 0.6980 -0.1144 0.0327 + 246TRP CD281349 5.896 3.419 19.182 -0.7776 -0.2569 -0.2236 + 246TRP CE381350 5.982 3.398 19.065 0.0740 -0.4466 -0.5916 + 246TRP HE381351 6.087 3.371 19.071 -0.0101 -1.2949 -2.3186 + 246TRP CZ381352 5.937 3.432 18.941 0.2723 -0.5512 0.2471 + 246TRP HZ381353 6.006 3.410 18.861 1.3328 1.1153 0.6434 + 246TRP CZ281354 5.720 3.494 19.029 0.5299 -0.5057 -0.1605 + 246TRP HZ281355 5.615 3.518 19.019 0.8695 0.8404 -0.7072 + 246TRP CH281356 5.807 3.471 18.921 -0.1949 -0.2308 0.2706 + 246TRP HH281357 5.766 3.486 18.822 0.1477 0.1369 0.1846 + 246TRP C81358 6.181 3.146 19.437 0.1173 -0.1797 -0.9524 + 246TRP O81359 6.275 3.208 19.394 0.4656 -0.3205 -0.4124 + 247ASN N81360 6.189 3.059 19.543 0.0579 -0.6064 0.1700 + 247ASN HN81361 6.111 3.005 19.572 0.6290 -2.3050 -1.2627 + 247ASN CA81362 6.305 3.042 19.618 -0.2013 0.5607 0.5988 + 247ASN HA81363 6.352 3.131 19.658 2.9677 -0.1468 -1.2080 + 247ASN CB81364 6.286 2.957 19.748 -0.1491 -0.0628 0.4329 + 247ASN HB181365 6.377 2.903 19.782 -0.8422 -0.5240 1.6509 + 247ASN HB281366 6.217 2.877 19.712 -0.5008 0.8314 -0.9463 + 247ASN CG81367 6.221 3.027 19.864 0.4053 -0.1399 -0.0114 + 247ASN OD181368 6.185 3.148 19.859 -0.1628 0.5148 0.4761 + 247ASN ND281369 6.185 2.944 19.970 0.3798 -0.5373 0.2048 + 247ASN HD2181370 6.144 2.985 20.051 1.0644 -0.9811 0.7850 + 247ASN HD2281371 6.198 2.845 19.963 -0.1519 -0.5843 -0.1830 + 247ASN C81372 6.433 2.982 19.548 -0.1634 0.1944 -0.2212 + 247ASN O81373 6.442 2.860 19.541 0.1775 -0.0755 0.1854 + 248GLY N81374 6.526 3.065 19.509 -0.4617 -0.5344 -0.2297 + 248GLY HN81375 6.517 3.161 19.534 -2.3510 -1.2672 2.3409 + 248GLY CA81376 6.647 3.029 19.428 -0.4354 0.2820 0.4638 + 248GLY HA181377 6.671 2.925 19.446 0.2176 0.4984 0.9013 + 248GLY HA281378 6.729 3.096 19.450 1.8998 -2.3533 0.3643 + 248GLY C81379 6.619 3.048 19.287 0.5338 -0.3486 0.7171 + 248GLY O81380 6.681 2.981 19.206 -0.5799 0.3425 -0.3163 + 249HSD N81381 6.527 3.134 19.241 0.1087 0.3067 0.0772 + 249HSD HN81382 6.504 3.209 19.302 1.2864 2.0469 -1.5423 + 249HSD CA81383 6.467 3.125 19.105 0.1297 -0.3296 -0.6596 + 249HSD HA81384 6.422 3.028 19.088 -0.4068 -0.6711 2.2379 + 249HSD CB81385 6.356 3.237 19.072 -0.1030 0.5754 0.0177 + 249HSD HB181386 6.400 3.335 19.042 1.2209 -0.1146 -0.3381 + 249HSD HB281387 6.291 3.260 19.160 -0.2282 -1.2952 0.4538 + 249HSD ND181388 6.195 3.076 18.959 -0.7876 0.1086 -0.0672 + 249HSD HD181389 6.207 3.000 19.022 -1.2250 -0.3825 -0.5700 + 249HSD CG81390 6.269 3.192 18.949 0.7023 -0.3083 -0.1763 + 249HSD CE181391 6.111 3.072 18.853 0.2108 0.0624 -0.0935 + 249HSD HE181392 6.029 3.002 18.836 0.4273 0.2900 -2.3311 + 249HSD NE281393 6.144 3.170 18.766 0.1595 -0.4458 -0.0110 + 249HSD CD281394 6.232 3.254 18.835 -0.2277 1.0327 0.8248 + 249HSD HD281395 6.270 3.342 18.786 0.3082 -0.7684 -2.2889 + 249HSD C81396 6.572 3.140 18.993 -0.8115 -0.1572 0.0429 + 249HSD O81397 6.561 3.077 18.885 -1.1196 -0.0088 0.2592 + 250TRP N81398 6.679 3.226 19.017 0.2030 0.5596 -0.3201 + 250TRP HN81399 6.667 3.284 19.097 -2.1856 -0.0405 -0.1565 + 250TRP CA81400 6.775 3.255 18.912 0.4486 0.0341 -0.6002 + 250TRP HA81401 6.728 3.299 18.826 -1.1434 0.9417 0.6672 + 250TRP CB81402 6.863 3.366 18.975 0.6036 -1.0758 0.7190 + 250TRP HB181403 6.810 3.459 19.005 -2.0318 -1.5355 -2.0280 + 250TRP HB281404 6.928 3.391 18.889 0.8678 -1.0779 0.9195 + 250TRP CG81405 6.954 3.335 19.091 -0.6804 -0.0371 -0.6799 + 250TRP CD181406 6.930 3.339 19.228 -0.0067 -0.3124 -0.2489 + 250TRP HD181407 6.831 3.355 19.269 0.9264 1.8957 1.3158 + 250TRP NE181408 7.042 3.302 19.300 0.4856 0.2855 -0.1979 + 250TRP HE181409 7.045 3.278 19.395 0.6032 -1.3337 -0.5742 + 250TRP CE281410 7.147 3.269 19.208 1.0366 -0.5911 -0.2515 + 250TRP CD281411 7.092 3.291 19.075 -0.4177 0.3120 -0.9478 + 250TRP CE381412 7.176 3.283 18.967 -0.4356 -0.1605 0.1665 + 250TRP HE381413 7.145 3.301 18.866 -0.8776 1.5267 0.5740 + 250TRP CZ381414 7.309 3.242 18.991 0.3109 -0.1605 -0.2535 + 250TRP HZ381415 7.369 3.248 18.902 -1.8448 -1.3904 -1.8794 + 250TRP CZ281416 7.282 3.245 19.233 -0.9558 0.6714 0.6769 + 250TRP HZ281417 7.338 3.235 19.325 1.0716 0.2784 -0.5366 + 250TRP CH281418 7.361 3.225 19.121 0.0247 -0.0394 -0.2052 + 250TRP HH281419 7.468 3.211 19.120 0.2518 1.4238 1.1807 + 250TRP C81420 6.861 3.136 18.876 0.8362 0.7847 0.7357 + 250TRP O81421 6.907 3.114 18.766 0.1035 -0.5395 0.9108 + 251VAL N81422 6.896 3.047 18.974 0.7488 0.4770 -0.2557 + 251VAL HN81423 6.863 3.068 19.066 -2.1365 0.8274 -1.2601 + 251VAL CA81424 6.980 2.930 18.963 -0.1241 -0.1733 -0.0106 + 251VAL HA81425 7.084 2.954 18.944 0.0726 -0.7676 0.2882 + 251VAL CB81426 6.965 2.846 19.093 0.1323 0.0646 0.2446 + 251VAL HB81427 6.859 2.820 19.114 -0.6801 1.4832 -1.8012 + 251VAL CG181428 7.047 2.713 19.089 0.1244 0.7640 0.3228 + 251VAL HG1181429 7.005 2.652 19.006 0.6667 0.6115 0.1572 + 251VAL HG1281430 7.011 2.651 19.174 0.1893 2.6855 1.8438 + 251VAL HG1381431 7.158 2.719 19.092 0.0822 1.2599 1.7275 + 251VAL CG281432 7.030 2.926 19.201 0.0511 0.1182 0.1258 + 251VAL HG2181433 6.978 3.021 19.227 2.3600 1.8953 -1.3633 + 251VAL HG2281434 7.137 2.943 19.180 0.5168 -2.9886 -0.4284 + 251VAL HG2381435 7.032 2.862 19.292 -0.7316 -0.8723 -0.5242 + 251VAL C81436 6.940 2.836 18.843 0.6968 -0.4331 0.0156 + 251VAL O81437 7.023 2.793 18.762 -0.6656 -0.2099 0.5420 + 252PHE N81438 6.810 2.809 18.831 -0.1452 1.1218 -0.0178 + 252PHE HN81439 6.752 2.854 18.898 -1.0631 0.8658 -0.6355 + 252PHE CA81440 6.763 2.711 18.731 -0.2976 0.6192 -0.2619 + 252PHE HA81441 6.821 2.621 18.716 1.2126 1.4489 0.3983 + 252PHE CB81442 6.618 2.670 18.778 -0.0578 -0.5754 -0.4554 + 252PHE HB181443 6.562 2.605 18.707 -2.5363 -0.2788 1.0925 + 252PHE HB281444 6.558 2.762 18.795 -2.8705 -2.1509 -1.1117 + 252PHE CG81445 6.626 2.598 18.909 0.6117 -0.1049 0.3096 + 252PHE CD181446 6.701 2.476 18.915 0.1461 -0.2197 -0.5413 + 252PHE HD181447 6.750 2.438 18.826 0.0180 -0.7642 -0.3783 + 252PHE CE181448 6.719 2.422 19.044 0.3279 0.3262 -0.3796 + 252PHE HE181449 6.780 2.333 19.054 -0.0377 -0.1229 -1.8189 + 252PHE CZ81450 6.656 2.476 19.157 0.0358 0.2479 0.8250 + 252PHE HZ81451 6.679 2.433 19.253 3.6962 1.3926 0.6370 + 252PHE CD281452 6.578 2.657 19.023 0.7037 -0.4131 -0.5384 + 252PHE HD281453 6.530 2.754 19.014 -0.1659 -0.9448 -2.2574 + 252PHE CE281454 6.578 2.595 19.149 -0.2617 0.8396 -0.8550 + 252PHE HE281455 6.528 2.646 19.231 1.0088 4.5940 -2.1869 + 252PHE C81456 6.746 2.778 18.599 0.2411 -0.0831 -0.5949 + 252PHE O81457 6.735 2.718 18.496 -0.1285 0.1139 -0.8650 + 253TRP N81458 6.747 2.912 18.590 0.7697 -0.3047 0.0288 + 253TRP HN81459 6.762 2.976 18.665 1.1731 1.1193 -1.2305 + 253TRP CA81460 6.753 2.991 18.467 0.3899 -0.0232 -0.4303 + 253TRP HA81461 6.699 2.950 18.384 -0.3265 -0.3519 0.1840 + 253TRP CB81462 6.691 3.132 18.484 0.6793 0.7614 0.0800 + 253TRP HB181463 6.734 3.207 18.414 -0.7247 1.3111 -0.2279 + 253TRP HB281464 6.711 3.150 18.592 -0.0068 1.3534 0.1137 + 253TRP CG81465 6.545 3.145 18.466 0.1922 0.0905 0.4196 + 253TRP CD181466 6.440 3.148 18.556 -0.3947 -0.0377 -0.5266 + 253TRP HD181467 6.452 3.139 18.663 -0.5408 1.8900 -0.3093 + 253TRP NE181468 6.319 3.140 18.494 0.7900 -0.1983 0.1155 + 253TRP HE181469 6.230 3.131 18.532 1.8639 0.8156 3.1561 + 253TRP CE281470 6.338 3.133 18.357 0.2286 0.5415 -0.0928 + 253TRP CD281471 6.476 3.147 18.335 -0.0054 -0.1582 0.0215 + 253TRP CE381472 6.526 3.161 18.202 -0.5597 0.1948 -0.0094 + 253TRP HE381473 6.630 3.151 18.177 0.0580 -1.5605 2.7403 + 253TRP CZ381474 6.427 3.168 18.098 0.7075 -0.0035 0.8220 + 253TRP HZ381475 6.454 3.172 17.994 0.0096 -1.2240 0.5715 + 253TRP CZ281476 6.245 3.140 18.259 -0.3486 0.4486 0.5277 + 253TRP HZ281477 6.138 3.138 18.271 -0.8329 3.6704 -1.9628 + 253TRP CH281478 6.296 3.150 18.126 0.6888 0.8390 0.4138 + 253TRP HH281479 6.221 3.155 18.049 -1.1990 -0.5495 2.0363 + 253TRP C81480 6.894 2.992 18.419 0.5461 -0.8804 0.3926 + 253TRP O81481 6.917 2.963 18.303 0.2626 0.3152 0.3948 + 254VAL N81482 6.993 3.021 18.499 0.5310 0.5687 0.3379 + 254VAL HN81483 6.973 3.037 18.596 1.1104 -0.4943 0.6476 + 254VAL CA81484 7.140 3.036 18.460 0.6012 0.0110 -0.2154 + 254VAL HA81485 7.135 3.093 18.369 2.4658 -0.7861 -0.8747 + 254VAL CB81486 7.219 3.100 18.580 -0.0540 0.8332 0.1984 + 254VAL HB81487 7.191 3.051 18.675 -0.4242 0.2035 -0.2319 + 254VAL CG181488 7.369 3.080 18.555 -0.3346 -0.0397 0.1149 + 254VAL HG1181489 7.428 3.129 18.635 0.0560 0.4956 -0.4825 + 254VAL HG1281490 7.403 3.113 18.454 -0.7793 -3.3437 -1.2336 + 254VAL HG1381491 7.411 2.977 18.549 0.2407 0.0994 1.4076 + 254VAL CG281492 7.191 3.245 18.581 -0.7172 0.0214 -0.3884 + 254VAL HG2181493 7.235 3.295 18.669 1.0161 2.2535 -2.4071 + 254VAL HG2281494 7.081 3.257 18.591 -0.4666 1.1972 1.4720 + 254VAL HG2381495 7.229 3.294 18.489 -3.2397 3.1712 0.0996 + 254VAL C81496 7.203 2.906 18.422 0.3476 -0.0292 0.3039 + 254VAL O81497 7.278 2.902 18.328 -0.8031 -0.3595 0.0037 + 255GLY N81498 7.169 2.797 18.497 -0.5743 0.1136 1.0410 + 255GLY HN81499 7.115 2.809 18.579 1.0497 4.0583 1.7894 + 255GLY CA81500 7.236 2.665 18.483 0.6440 -0.4614 -0.0832 + 255GLY HA181501 7.184 2.606 18.557 -1.6723 -0.5413 -1.6787 + 255GLY HA281502 7.343 2.675 18.494 0.8846 -0.0321 -2.3732 + 255GLY C81503 7.222 2.601 18.349 -0.5877 -0.3250 -0.0766 + 255GLY O81504 7.326 2.557 18.303 -0.4531 0.5512 0.3334 + 256PRO N81505 7.102 2.585 18.288 0.8109 0.4021 -0.0392 + 256PRO CD81506 6.974 2.586 18.357 -0.0474 0.2358 0.0037 + 256PRO HD181507 6.937 2.691 18.355 -1.1405 0.0145 -5.1308 + 256PRO HD281508 6.978 2.553 18.463 -0.1318 1.7574 0.5037 + 256PRO CA81509 7.088 2.525 18.157 0.1341 0.9274 -0.7343 + 256PRO HA81510 7.153 2.439 18.154 0.0440 0.8743 -1.4707 + 256PRO CB81511 6.944 2.491 18.136 0.2866 -0.0781 0.4338 + 256PRO HB181512 6.925 2.393 18.088 0.5841 -0.4457 1.0552 + 256PRO HB281513 6.887 2.577 18.095 0.4754 -0.3805 -0.4958 + 256PRO CG81514 6.886 2.483 18.279 0.5993 -0.5476 -0.2896 + 256PRO HG181515 6.783 2.522 18.295 0.3521 -1.1276 -0.4392 + 256PRO HG281516 6.899 2.387 18.333 1.2351 -0.7699 -0.8269 + 256PRO C81517 7.150 2.617 18.048 -0.2678 -0.4817 0.3379 + 256PRO O81518 7.213 2.564 17.958 0.0403 0.6492 -0.1253 + 257ALA N81519 7.145 2.752 18.062 -0.4717 0.5244 0.9968 + 257ALA HN81520 7.085 2.796 18.129 -2.0332 0.1760 -0.0991 + 257ALA CA81521 7.211 2.845 17.972 -0.7831 0.4841 0.6567 + 257ALA HA81522 7.174 2.836 17.871 2.2979 -1.4069 -0.4279 + 257ALA CB81523 7.180 2.986 18.031 -0.4001 -0.5950 0.3354 + 257ALA HB181524 7.203 3.073 17.966 0.1184 -1.9052 -1.3118 + 257ALA HB281525 7.230 2.998 18.130 1.2781 -2.3768 -0.2327 + 257ALA HB381526 7.069 2.989 18.037 -0.3861 0.7741 0.1999 + 257ALA C81527 7.363 2.830 17.961 0.2746 -0.0689 -0.1666 + 257ALA O81528 7.416 2.830 17.846 -0.0531 0.1715 0.1404 + 258ILE N81529 7.431 2.813 18.082 0.6021 0.7520 0.0439 + 258ILE HN81530 7.387 2.823 18.171 -1.0261 -2.3782 -0.2733 + 258ILE CA81531 7.576 2.795 18.088 0.3161 -0.7060 0.6646 + 258ILE HA81532 7.629 2.869 18.030 0.7360 -2.7361 -1.7233 + 258ILE CB81533 7.628 2.807 18.228 0.5765 -0.6628 -0.4384 + 258ILE HB81534 7.569 2.739 18.294 0.2771 0.3087 0.3240 + 258ILE CG281535 7.774 2.768 18.264 -0.5999 0.2592 -0.3695 + 258ILE HG2181536 7.781 2.657 18.258 -0.7171 0.2890 -1.1508 + 258ILE HG2281537 7.791 2.793 18.371 1.6595 -1.1377 -0.3248 + 258ILE HG2381538 7.852 2.812 18.198 -0.5684 -0.5837 -0.9106 + 258ILE CG181539 7.621 2.958 18.270 -0.3883 -0.4521 0.3047 + 258ILE HG1181540 7.644 2.938 18.377 -1.8327 -0.7854 0.5753 + 258ILE HG1281541 7.514 2.983 18.261 -1.4503 -3.9198 1.5878 + 258ILE CD81542 7.718 3.052 18.223 0.1188 -0.0640 -0.2991 + 258ILE HD181543 7.823 3.016 18.221 -0.2220 -1.1244 0.1357 + 258ILE HD281544 7.719 3.139 18.292 1.7369 -0.1874 -0.1244 + 258ILE HD381545 7.694 3.090 18.122 0.6577 1.5472 0.1449 + 258ILE C81546 7.608 2.660 18.034 -0.5215 0.0520 -0.1263 + 258ILE O81547 7.710 2.649 17.964 0.9387 0.2170 0.3539 + 259ALA N81548 7.531 2.554 18.058 -0.0928 -0.4960 0.2267 + 259ALA HN81549 7.461 2.561 18.128 0.4605 -1.2574 0.8752 + 259ALA CA81550 7.542 2.422 18.002 0.4638 -0.5559 0.4165 + 259ALA HA81551 7.639 2.383 18.027 0.0280 -1.9466 0.0345 + 259ALA CB81552 7.448 2.328 18.064 0.4972 0.3882 0.2713 + 259ALA HB181553 7.343 2.361 18.050 -0.2849 -1.9719 0.2683 + 259ALA HB281554 7.467 2.322 18.173 1.2640 -1.3716 0.0592 + 259ALA HB381555 7.457 2.225 18.026 -2.0813 -0.0177 0.5696 + 259ALA C81556 7.527 2.415 17.854 0.3039 0.2044 -0.1486 + 259ALA O81557 7.608 2.351 17.788 0.1104 0.4883 0.2707 + 260CYS N81558 7.431 2.486 17.795 -0.3706 -0.3133 -0.6763 + 260CYS HN81559 7.359 2.528 17.849 -1.1725 -2.1741 -0.2065 + 260CYS CA81560 7.420 2.501 17.654 0.2242 -0.2256 0.5947 + 260CYS HA81561 7.402 2.403 17.613 0.3811 0.0715 -0.1932 + 260CYS CB81562 7.296 2.589 17.622 0.1499 0.1078 0.5222 + 260CYS HB181563 7.286 2.598 17.512 -1.6547 -1.4130 0.5062 + 260CYS HB281564 7.304 2.692 17.664 -0.9719 1.5046 -2.3990 + 260CYS SG81565 7.132 2.516 17.665 0.5378 -0.3694 0.3392 + 260CYS HG181566 7.142 2.541 17.794 0.4377 0.4535 0.1941 + 260CYS C81567 7.537 2.566 17.573 -0.9037 0.0076 -1.0123 + 260CYS O81568 7.577 2.516 17.470 -0.5862 -0.0296 0.6789 + 261VAL N81569 7.599 2.676 17.626 0.0660 0.0897 0.2355 + 261VAL HN81570 7.550 2.729 17.696 1.2596 1.5315 0.0285 + 261VAL CA81571 7.715 2.737 17.571 -0.3563 0.3067 -0.6796 + 261VAL HA81572 7.687 2.748 17.467 -2.3250 -0.1033 -0.2337 + 261VAL CB81573 7.728 2.881 17.617 0.2524 -0.1746 0.3037 + 261VAL HB81574 7.820 2.927 17.577 1.7101 -0.6400 2.8675 + 261VAL CG181575 7.607 2.966 17.571 -0.3575 -0.4217 0.1817 + 261VAL HG1181576 7.612 2.955 17.460 -0.0059 -1.0642 0.2541 + 261VAL HG1281577 7.628 3.068 17.609 2.2076 -0.6845 -0.3077 + 261VAL HG1381578 7.504 2.941 17.603 -0.5964 0.3645 0.0457 + 261VAL CG281579 7.736 2.885 17.774 -0.0553 -0.3812 0.6640 + 261VAL HG2181580 7.818 2.821 17.813 0.3136 0.2932 0.9964 + 261VAL HG2281581 7.645 2.841 17.822 0.3025 1.0443 2.7468 + 261VAL HG2381582 7.761 2.983 17.818 -0.0750 -0.8154 1.6716 + 261VAL C81583 7.838 2.649 17.569 0.5543 -0.4786 -0.2606 + 261VAL O81584 7.911 2.646 17.471 -0.8390 -0.5338 0.5298 + 262ALA N81585 7.868 2.582 17.678 -0.7181 0.4083 -0.2932 + 262ALA HN81586 7.814 2.589 17.762 0.5767 0.2244 0.5785 + 262ALA CA81587 7.975 2.488 17.688 -0.3568 -0.5304 -0.6049 + 262ALA HA81588 8.067 2.532 17.651 0.5434 0.4576 2.5068 + 262ALA CB81589 8.006 2.434 17.825 0.7530 0.2707 0.6488 + 262ALA HB181590 7.931 2.365 17.871 -0.6350 1.7991 0.7764 + 262ALA HB281591 8.014 2.508 17.908 0.7958 1.4519 -0.3765 + 262ALA HB381592 8.098 2.372 17.823 0.4946 -0.1136 -1.1016 + 262ALA C81593 7.955 2.367 17.592 -0.0575 0.3527 0.4042 + 262ALA O81594 8.048 2.322 17.525 0.5052 -0.2643 -0.1315 + 263PHE N81595 7.833 2.317 17.588 -0.1507 0.2218 -0.6167 + 263PHE HN81596 7.768 2.329 17.662 0.2089 -1.3323 -0.0094 + 263PHE CA81597 7.788 2.219 17.490 0.2341 0.5048 0.1074 + 263PHE HA81598 7.855 2.135 17.496 0.0747 0.2683 -1.1654 + 263PHE CB81599 7.642 2.174 17.517 -0.7592 0.1881 -0.1019 + 263PHE HB181600 7.559 2.247 17.513 0.5615 1.8207 0.8565 + 263PHE HB281601 7.642 2.145 17.625 -0.8893 -1.8809 -0.6125 + 263PHE CG81602 7.602 2.061 17.428 -0.3295 -0.2427 -0.5353 + 263PHE CD181603 7.653 1.927 17.447 -0.5694 -0.0050 -0.7216 + 263PHE HD181604 7.714 1.894 17.529 -1.2859 -0.5984 -0.4210 + 263PHE CE181605 7.614 1.828 17.357 -0.4783 0.5422 -0.5180 + 263PHE HE181606 7.644 1.725 17.371 1.5648 1.1857 0.1613 + 263PHE CZ81607 7.517 1.850 17.265 0.4591 0.3394 0.2413 + 263PHE HZ81608 7.481 1.763 17.213 -0.3279 2.8500 -3.8330 + 263PHE CD281609 7.499 2.076 17.341 1.1001 -0.7769 0.8507 + 263PHE HD281610 7.457 2.175 17.336 2.6716 0.0095 2.2882 + 263PHE CE281611 7.460 1.974 17.256 -0.4536 -0.3142 0.7653 + 263PHE HE281612 7.385 1.994 17.181 -0.0093 -1.1398 0.0815 + 263PHE C81613 7.806 2.258 17.339 0.7540 -0.6458 0.0171 + 263PHE O81614 7.848 2.181 17.247 -0.4279 0.4305 -0.9719 + 264ALA N81615 7.783 2.388 17.301 0.2048 0.6889 -0.5273 + 264ALA HN81616 7.734 2.444 17.367 -2.1722 0.6689 -2.1702 + 264ALA CA81617 7.812 2.454 17.180 -0.3423 -0.1468 0.1216 + 264ALA HA81618 7.768 2.393 17.103 0.2614 -0.0222 -0.3266 + 264ALA CB81619 7.749 2.596 17.183 -0.1497 -0.0270 -0.3575 + 264ALA HB181620 7.772 2.636 17.082 0.8159 0.3297 -0.0100 + 264ALA HB281621 7.781 2.673 17.257 -0.1871 1.9152 -2.2603 + 264ALA HB381622 7.641 2.595 17.208 0.1033 2.5619 1.2284 + 264ALA C81623 7.957 2.453 17.144 -0.6825 0.2507 -0.2747 + 264ALA O81624 7.987 2.416 17.034 -0.1779 0.5177 0.4507 + 265VAL N81625 8.051 2.482 17.244 -0.8950 -0.2716 -0.4387 + 265VAL HN81626 8.027 2.510 17.336 -1.2196 1.5300 -1.0394 + 265VAL CA81627 8.194 2.456 17.231 0.7050 -0.3042 -0.6195 + 265VAL HA81628 8.222 2.512 17.143 -1.0231 3.8246 1.1888 + 265VAL CB81629 8.273 2.518 17.337 -0.2485 -0.7480 -0.0279 + 265VAL HB81630 8.223 2.483 17.430 -2.7960 0.9819 -0.6576 + 265VAL CG181631 8.420 2.464 17.339 0.2695 0.2231 0.2304 + 265VAL HG1181632 8.428 2.356 17.367 -1.7778 -0.3630 -1.1805 + 265VAL HG1281633 8.481 2.529 17.405 -2.0478 1.6594 1.0723 + 265VAL HG1381634 8.459 2.462 17.235 -2.2416 1.0822 -0.8252 + 265VAL CG281635 8.274 2.668 17.319 -0.1715 -0.7956 -0.0210 + 265VAL HG2181636 8.325 2.705 17.410 -1.3064 0.4254 0.1511 + 265VAL HG2281637 8.170 2.708 17.320 -0.0026 -0.2239 3.2211 + 265VAL HG2381638 8.339 2.709 17.239 1.0246 1.2597 1.8986 + 265VAL C81639 8.236 2.313 17.200 -0.0499 -0.6854 -0.8676 + 265VAL O81640 8.312 2.289 17.109 -0.4249 0.5373 -0.3004 + 266TYR N81641 8.183 2.221 17.281 -0.1780 0.2242 -0.6520 + 266TYR HN81642 8.124 2.255 17.354 0.6101 -0.8664 0.5335 + 266TYR CA81643 8.197 2.078 17.256 -0.4928 0.0111 -0.2143 + 266TYR HA81644 8.303 2.057 17.248 -0.3955 0.5192 -0.3117 + 266TYR CB81645 8.131 2.005 17.365 0.2081 0.0431 0.0591 + 266TYR HB181646 8.025 2.036 17.374 -0.5853 -1.1922 -3.5037 + 266TYR HB281647 8.188 2.031 17.457 0.7688 -1.3535 0.1361 + 266TYR CG81648 8.125 1.860 17.355 0.1563 -0.3951 0.5991 + 266TYR CD181649 8.240 1.778 17.356 -0.3423 -0.7058 -0.9570 + 266TYR HD181650 8.336 1.827 17.370 -1.7577 3.1252 -3.0004 + 266TYR CE181651 8.219 1.644 17.333 -0.1126 -0.5143 -0.6480 + 266TYR HE181652 8.298 1.571 17.318 0.8997 0.5110 -0.4819 + 266TYR CZ81653 8.093 1.585 17.313 0.4811 -0.9322 -0.1348 + 266TYR OH81654 8.080 1.455 17.260 0.4225 -0.0523 0.2059 + 266TYR HH81655 7.989 1.450 17.229 0.3577 0.7525 0.2482 + 266TYR CD281656 7.994 1.805 17.339 -0.2473 -0.0149 0.4953 + 266TYR HD281657 7.907 1.869 17.350 1.4825 2.3308 1.3477 + 266TYR CE281658 7.977 1.671 17.330 0.0583 -0.2234 0.4571 + 266TYR HE281659 7.877 1.633 17.313 -0.6980 1.5649 0.7797 + 266TYR C81660 8.154 2.027 17.113 0.2211 -0.5308 0.1134 + 266TYR O81661 8.224 1.952 17.048 -0.5132 -0.1127 -0.0150 + 267THR N81662 8.034 2.075 17.074 -0.8895 -0.7557 0.0986 + 267THR HN81663 7.985 2.135 17.136 0.4604 -1.4795 1.9769 + 267THR CA81664 7.970 2.036 16.946 0.0945 -0.7196 -0.2261 + 267THR HA81665 7.969 1.929 16.935 -1.9492 -0.9338 1.4034 + 267THR CB81666 7.823 2.079 16.936 0.3579 -0.1079 0.3605 + 267THR HB81667 7.806 2.188 16.934 -2.1181 -0.4496 0.3601 + 267THR OG181668 7.742 2.029 17.044 0.4919 -0.3880 0.8850 + 267THR HG181669 7.753 2.090 17.117 1.2179 1.6950 -0.8490 + 267THR CG281670 7.770 2.034 16.805 -1.2581 0.0196 0.1176 + 267THR HG2181671 7.780 1.924 16.794 1.0485 0.1935 0.0878 + 267THR HG2281672 7.819 2.081 16.718 0.1628 1.4324 1.6169 + 267THR HG2381673 7.664 2.064 16.787 -0.6450 1.8940 -0.5700 + 267THR C81674 8.047 2.081 16.832 -0.4218 0.3305 0.2991 + 267THR O81675 8.057 2.013 16.726 0.2921 -0.5189 -0.3647 + 268LYS N81676 8.109 2.204 16.843 -0.3492 -0.4414 0.7893 + 268LYS HN81677 8.092 2.254 16.928 -1.1299 -1.1390 1.0640 + 268LYS CA81678 8.196 2.274 16.740 -0.0148 0.0364 -0.2752 + 268LYS HA81679 8.148 2.281 16.643 0.7439 2.0481 -0.5501 + 268LYS CB81680 8.235 2.421 16.775 -0.3928 0.3631 -0.4710 + 268LYS HB181681 8.273 2.424 16.880 0.1978 1.1984 -0.6989 + 268LYS HB281682 8.144 2.483 16.767 -1.6600 -1.2797 0.6320 + 268LYS CG81683 8.344 2.490 16.685 0.8934 0.4131 0.2702 + 268LYS HG181684 8.428 2.421 16.705 -1.6708 -3.5940 -1.5583 + 268LYS HG281685 8.377 2.592 16.716 -2.3826 1.9414 -0.8102 + 268LYS CD81686 8.327 2.481 16.539 -0.1943 -0.0346 0.2094 + 268LYS HD181687 8.219 2.478 16.513 -1.1504 1.1742 3.4424 + 268LYS HD281688 8.365 2.394 16.481 -0.9483 0.7180 -1.4674 + 268LYS CE81689 8.396 2.599 16.466 -0.4195 -0.2260 -0.0975 + 268LYS HE181690 8.502 2.611 16.495 -0.8726 -1.9315 2.6106 + 268LYS HE281691 8.340 2.692 16.495 -1.1110 -0.6857 0.0774 + 268LYS NZ81692 8.382 2.596 16.323 -0.2606 0.1091 -0.2773 + 268LYS HZ181693 8.396 2.690 16.282 -0.2726 -0.1971 -1.0060 + 268LYS HZ281694 8.287 2.567 16.291 0.4232 -2.5221 -0.1349 + 268LYS HZ381695 8.452 2.534 16.278 1.5802 0.3402 2.1122 + 268LYS C81696 8.316 2.194 16.707 -0.0985 0.8144 0.7028 + 268LYS O81697 8.353 2.171 16.591 0.1574 -0.3912 0.1245 + 269ILE N81698 8.381 2.133 16.810 -0.2937 -0.1750 -0.6829 + 269ILE HN81699 8.342 2.143 16.901 -0.9481 -1.4344 -0.8136 + 269ILE CA81700 8.525 2.078 16.800 0.5905 -0.1681 0.3421 + 269ILE HA81701 8.584 2.121 16.721 0.0661 0.1139 0.1023 + 269ILE CB81702 8.609 2.113 16.921 -0.0603 -0.3181 0.4363 + 269ILE HB81703 8.567 2.053 17.004 0.7767 -1.4595 0.0484 + 269ILE CG281704 8.760 2.064 16.889 0.0509 0.1232 -0.5375 + 269ILE HG2181705 8.824 2.071 16.979 -1.3078 0.1576 0.4554 + 269ILE HG2281706 8.799 2.124 16.804 -0.2310 2.1878 0.7027 + 269ILE HG2381707 8.765 1.955 16.867 1.3996 -0.2161 1.2075 + 269ILE CG181708 8.607 2.266 16.960 0.1506 -0.5579 0.3582 + 269ILE HG1181709 8.507 2.314 16.962 0.4687 0.1107 2.6452 + 269ILE HG1281710 8.676 2.314 16.888 0.7497 0.5433 1.6317 + 269ILE CD81711 8.675 2.278 17.103 -0.0541 -0.0227 -0.1423 + 269ILE HD181712 8.779 2.239 17.109 0.4379 0.6240 -3.0927 + 269ILE HD281713 8.607 2.231 17.178 -0.3326 0.9283 0.2128 + 269ILE HD381714 8.680 2.377 17.152 3.4620 -0.2518 0.2393 + 269ILE C81715 8.515 1.928 16.780 -1.0420 -0.1450 0.0498 + 269ILE O81716 8.595 1.868 16.703 -0.1400 -0.4245 0.4785 + 270ILE N81717 8.426 1.851 16.852 0.1156 -0.8755 1.0597 + 270ILE HN81718 8.361 1.905 16.904 -1.6883 1.0168 -2.7329 + 270ILE CA81719 8.434 1.708 16.876 0.3260 -0.0768 0.1410 + 270ILE HA81720 8.531 1.682 16.836 -0.7191 -1.5053 -1.6337 + 270ILE CB81721 8.431 1.675 17.030 -0.3059 -0.3137 -0.2138 + 270ILE HB81722 8.338 1.717 17.075 -0.0782 0.7096 -0.6719 + 270ILE CG281723 8.441 1.524 17.049 -0.0994 -0.8002 0.2219 + 270ILE HG2181724 8.528 1.486 16.990 -0.1730 2.2235 -2.0619 + 270ILE HG2281725 8.350 1.468 17.018 0.3757 -2.7530 2.1058 + 270ILE HG2381726 8.464 1.499 17.155 -2.4549 -0.4520 0.8558 + 270ILE CG181727 8.548 1.746 17.108 -0.4282 0.4753 0.4826 + 270ILE HG1181728 8.546 1.714 17.214 0.2888 0.9775 0.6579 + 270ILE HG1281729 8.522 1.854 17.111 -1.7499 0.1503 1.6368 + 270ILE CD81730 8.692 1.728 17.049 -0.5027 0.0265 0.3680 + 270ILE HD181731 8.774 1.773 17.108 1.1283 -0.5577 -1.3184 + 270ILE HD281732 8.679 1.783 16.953 -1.7098 1.4257 1.3055 + 270ILE HD381733 8.708 1.620 17.025 1.6681 0.3609 0.1341 + 270ILE C81734 8.346 1.617 16.795 -0.1323 0.0092 0.0396 + 270ILE O81735 8.398 1.525 16.729 0.8046 -0.2269 0.5776 + 271PRO N81736 8.207 1.630 16.786 -0.1528 0.1774 0.1926 + 271PRO CD81737 8.136 1.715 16.871 0.4153 0.3920 -0.3024 + 271PRO HD181738 8.156 1.822 16.852 -2.2875 1.6173 2.7802 + 271PRO HD281739 8.152 1.689 16.978 0.7107 -1.2728 -0.7259 + 271PRO CA81740 8.128 1.517 16.732 -0.0889 -0.7626 0.4526 + 271PRO HA81741 8.177 1.427 16.766 3.0811 0.5571 -0.2465 + 271PRO CB81742 7.991 1.531 16.807 -0.3094 0.0685 0.0890 + 271PRO HB181743 7.995 1.471 16.901 -2.2198 -0.3437 -0.0467 + 271PRO HB281744 7.901 1.498 16.750 -0.6538 0.9153 0.1277 + 271PRO CG81745 7.989 1.682 16.845 1.2882 0.3119 -0.2786 + 271PRO HG181746 7.951 1.737 16.756 4.6343 0.4410 -1.7685 + 271PRO HG281747 7.924 1.711 16.930 -1.3528 -1.6588 -1.4761 + 271PRO C81748 8.119 1.525 16.579 0.7792 0.2598 0.6328 + 271PRO O81749 8.007 1.521 16.527 0.3433 0.4949 0.9742 + 272ARG N81750 8.222 1.526 16.500 0.4199 0.4788 0.2927 + 272ARG HN81751 8.302 1.523 16.559 0.5672 -1.7287 0.0593 + 272ARG CA81752 8.222 1.545 16.361 -0.2334 0.1238 -0.3361 + 272ARG HA81753 8.120 1.551 16.326 -1.0680 0.4987 2.0312 + 272ARG CB81754 8.288 1.680 16.335 -0.5372 -0.3024 0.3761 + 272ARG HB181755 8.302 1.687 16.225 -2.6691 0.0382 0.0825 + 272ARG HB281756 8.386 1.685 16.388 -0.4573 0.4895 0.1735 + 272ARG CG81757 8.223 1.807 16.400 0.6881 0.3007 0.1320 + 272ARG HG181758 8.199 1.778 16.504 -2.3614 1.6171 -0.1159 + 272ARG HG281759 8.128 1.838 16.351 1.1537 0.6893 -0.5470 + 272ARG CD81760 8.321 1.925 16.412 -0.0125 -0.6388 0.8065 + 272ARG HD181761 8.401 1.901 16.485 2.4692 -1.6961 -2.0925 + 272ARG HD281762 8.260 2.006 16.458 -0.6703 0.5221 -1.9013 + 272ARG NE81763 8.365 1.960 16.273 -0.3561 0.0278 -0.0619 + 272ARG HE81764 8.343 1.900 16.197 -0.5097 0.3119 -0.2427 + 272ARG CZ81765 8.407 2.084 16.244 0.4301 0.1130 -0.2809 + 272ARG NH181766 8.419 2.186 16.328 -0.2892 0.9788 -0.7974 + 272ARG HH1181767 8.415 2.177 16.427 -0.4370 1.8882 -0.7101 + 272ARG HH1281768 8.443 2.275 16.288 -0.1419 2.1158 1.6475 + 272ARG NH281769 8.434 2.114 16.118 0.5262 -0.4040 0.0509 + 272ARG HH2181770 8.427 2.045 16.046 -0.3918 2.2411 -2.5995 + 272ARG HH2281771 8.430 2.207 16.083 2.5570 -0.5863 -0.7613 + 272ARG C81772 8.297 1.432 16.283 -1.0640 -0.9325 -0.3123 + 272ARG O81773 8.410 1.401 16.327 -0.0659 -0.1545 -0.2662 + 273GLN N81774 8.254 1.368 16.175 0.2715 -0.5580 0.6587 + 273GLN HN81775 8.321 1.318 16.122 0.2281 -1.8398 1.7693 + 273GLN CA81776 8.116 1.378 16.130 -0.2906 -0.1529 0.4205 + 273GLN HA81777 8.104 1.302 16.055 0.3474 -0.9340 1.0838 + 273GLN CB81778 8.000 1.337 16.221 0.3596 0.3855 -0.0703 + 273GLN HB181779 7.906 1.346 16.163 0.7425 0.3122 -0.7122 + 273GLN HB281780 7.977 1.413 16.299 -3.0465 -2.1784 1.6859 + 273GLN CG81781 8.007 1.192 16.278 0.0775 -0.9927 0.5458 + 273GLN HG181782 7.917 1.171 16.340 0.3567 -1.4871 0.7916 + 273GLN HG281783 8.096 1.186 16.345 0.8528 2.4967 0.0346 + 273GLN CD81784 8.009 1.082 16.176 0.0042 0.7661 0.1742 + 273GLN OE181785 8.117 1.034 16.137 0.5167 -0.0795 0.1974 + 273GLN NE281786 7.883 1.049 16.119 0.0652 0.1957 0.5354 + 273GLN HE2181787 7.862 0.964 16.071 -0.8213 -1.2217 3.2378 + 273GLN HE2281788 7.801 1.099 16.147 -2.3788 -2.7170 -0.9028 + 273GLN C81789 8.080 1.501 16.047 0.2044 0.1361 -0.1313 + 273GLN O81790 8.140 1.610 16.066 -0.2917 -0.1055 0.3297 + 274LEU N81791 7.991 1.483 15.948 -0.1382 0.6041 -0.5627 + 274LEU HN81792 7.951 1.397 15.916 -0.1034 -0.0478 1.0782 + 274LEU CA81793 7.920 1.585 15.874 -0.1307 0.5567 -0.1721 + 274LEU HA81794 7.952 1.686 15.895 -1.3084 0.5206 2.1249 + 274LEU CB81795 7.917 1.544 15.722 -1.3326 -0.4163 -0.2143 + 274LEU HB181796 7.863 1.448 15.706 -0.2928 -1.2539 1.0156 + 274LEU HB281797 8.020 1.542 15.681 -1.1792 3.0533 -0.2607 + 274LEU CG81798 7.838 1.648 15.637 0.1102 0.4038 -0.2666 + 274LEU HG81799 7.736 1.652 15.680 0.0564 -1.6692 -0.0815 + 274LEU CD181800 7.894 1.792 15.648 -1.2328 -0.2611 -0.6132 + 274LEU HD1181801 8.005 1.786 15.657 -1.2953 1.3645 3.2811 + 274LEU HD1281802 7.860 1.841 15.742 -1.7187 -2.8426 0.6485 + 274LEU HD1381803 7.867 1.844 15.554 -1.8897 -0.0407 -0.3043 + 274LEU CD281804 7.816 1.608 15.490 -0.7264 0.9390 0.7494 + 274LEU HD2181805 7.901 1.644 15.428 1.1103 -0.3113 2.4185 + 274LEU HD2281806 7.720 1.649 15.452 -0.5983 0.9189 0.3982 + 274LEU HD2381807 7.796 1.499 15.490 1.0705 0.5794 1.1648 + 274LEU C81808 7.780 1.588 15.934 0.0246 0.3080 -0.3153 + 274LEU OT181809 7.709 1.484 15.928 -0.9825 -0.2565 -0.0340 + 274LEU OT281810 7.738 1.683 16.003 -0.0461 0.3201 0.0955 +36932POPC N81811 4.188 7.602 19.918 -0.5190 -0.2280 -0.7661 +36932POPC C1281812 4.102 7.627 19.793 -0.6286 -0.9848 0.1330 +36932POPC H12A81813 4.025 7.701 19.808 -0.0312 0.0342 -1.5605 +36932POPC H12B81814 4.057 7.537 19.756 0.9983 -1.3199 -1.1599 +36932POPC C1381815 4.303 7.508 19.877 -0.1818 -0.6747 -0.1444 +36932POPC H13A81816 4.370 7.481 19.957 0.7168 -1.3000 -1.0741 +36932POPC H13B81817 4.261 7.417 19.835 -1.0166 -0.5175 0.3116 +36932POPC H13C81818 4.367 7.551 19.802 -0.1416 -0.4601 0.0114 +36932POPC C1481819 4.245 7.723 19.980 0.3598 -0.1477 0.4209 +36932POPC H14A81820 4.302 7.784 19.912 -0.2226 0.6173 0.6074 +36932POPC H14B81821 4.154 7.776 20.006 -0.8947 -1.4295 -1.0959 +36932POPC H14C81822 4.301 7.690 20.066 -0.8476 -0.9029 0.9505 +36932POPC C1581823 4.116 7.533 20.022 0.4660 0.3797 0.7768 +36932POPC H15A81824 4.178 7.476 20.091 -0.4442 0.2783 1.5427 +36932POPC H15B81825 4.044 7.463 19.983 1.3995 -0.0577 -0.2100 +36932POPC H15C81826 4.058 7.607 20.075 0.9367 0.1875 1.5852 +36932POPC C1181827 4.170 7.687 19.666 0.2608 0.2938 -0.3953 +36932POPC H11A81828 4.096 7.684 19.583 0.5154 1.9248 -0.7187 +36932POPC H11B81829 4.246 7.616 19.628 1.5196 1.9500 -1.0714 +36932POPC P81830 4.147 7.951 19.679 -0.0310 0.0372 -0.1321 +36932POPC O1381831 4.242 8.061 19.696 0.0605 -0.1014 -0.2034 +36932POPC O1481832 4.035 7.943 19.777 -0.3483 -0.0850 -0.0019 +36932POPC O1281833 4.227 7.815 19.688 -0.2458 0.7591 0.3146 +36932POPC O1181834 4.092 7.952 19.533 -0.2998 -0.4429 0.1568 +36932POPC C181835 4.176 7.954 19.418 -0.3976 0.0597 -0.2241 +36932POPC HA81836 4.180 7.848 19.383 -2.8473 -0.0214 -0.4460 +36932POPC HB81837 4.279 7.992 19.432 0.5579 -2.3266 -0.1555 +36932POPC C281838 4.107 8.030 19.293 0.3914 0.6429 0.1184 +36932POPC HS81839 4.083 8.133 19.325 1.8749 0.7968 0.8306 +36932POPC O2181840 3.975 7.967 19.273 -0.2769 -0.3867 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3.212 8.807 17.906 3.8879 -0.8693 -0.3687 +36932POPC C31581938 3.042 8.687 17.867 0.3355 -1.2440 -0.3575 +36932POPC H15X81939 2.986 8.725 17.955 -0.1496 -0.9158 -0.8022 +36932POPC H15Y81940 3.015 8.580 17.849 0.6313 -1.2169 -0.9949 +36932POPC C31681941 3.002 8.772 17.740 -0.4606 -0.0492 0.0047 +36932POPC H16X81942 3.087 8.756 17.669 -0.1480 -1.3977 0.6445 +36932POPC H16Y81943 2.993 8.881 17.762 3.4128 0.3177 0.5827 +36932POPC H16Z81944 2.911 8.726 17.697 -0.5078 0.5308 -0.5449 +36933POPC N81945 5.673 3.823 19.778 0.4270 -0.0208 0.4236 +36933POPC C1281946 5.684 3.825 19.627 -0.6506 0.0333 0.1335 +36933POPC H12A81947 5.722 3.923 19.604 0.6049 0.1884 2.5398 +36933POPC H12B81948 5.587 3.819 19.580 -0.2951 -1.9904 -0.4239 +36933POPC C1381949 5.816 3.836 19.838 0.3731 -0.4665 -0.0321 +36933POPC H13A81950 5.852 3.933 19.808 -1.0912 -0.4539 -1.9369 +36933POPC H13B81951 5.816 3.817 19.944 0.3424 1.2751 0.3118 +36933POPC H13C81952 5.878 3.753 19.810 -0.5461 -2.2283 2.6899 +36933POPC C1481953 5.581 3.931 19.824 -0.1367 0.7470 0.4132 +36933POPC H14A81954 5.478 3.919 19.793 -0.3180 0.1648 1.1990 +36933POPC H14B81955 5.575 3.928 19.932 2.0530 0.4589 0.5568 +36933POPC H14C81956 5.610 4.034 19.808 -0.3321 1.2761 2.9157 +36933POPC C1581957 5.629 3.689 19.824 -0.1467 -0.7245 0.3872 +36933POPC H15A81958 5.689 3.605 19.793 -1.2463 -1.7907 1.0539 +36933POPC H15B81959 5.534 3.663 19.780 0.6617 -2.1172 -0.6164 +36933POPC H15C81960 5.632 3.697 19.932 -0.1134 -0.1089 0.3433 +36933POPC C1181961 5.766 3.710 19.561 0.3027 -0.5389 -0.5153 +36933POPC H11A81962 5.765 3.705 19.450 0.3339 -1.5263 -0.4777 +36933POPC H11B81963 5.729 3.613 19.599 -0.5474 -0.0194 0.0042 +36933POPC P81964 5.995 3.833 19.529 -0.4151 -0.3816 -0.0623 +36933POPC O1381965 6.135 3.789 19.550 0.1970 -0.7443 0.2951 +36933POPC O1481966 5.962 3.963 19.588 0.4847 -0.3976 0.1477 +36933POPC O1281967 5.904 3.719 19.592 -0.2410 -0.1840 0.0254 +36933POPC O1181968 5.962 3.838 19.371 0.0093 0.6010 0.1902 +36933POPC C181969 6.009 3.728 19.284 -0.1822 -0.5928 0.4720 +36933POPC HA81970 5.928 3.710 19.210 0.8398 0.3274 -0.9206 +36933POPC HB81971 6.039 3.638 19.341 1.1613 -0.5104 -0.0876 +36933POPC C281972 6.130 3.767 19.190 0.3687 -0.6624 -0.3792 +36933POPC HS81973 6.220 3.783 19.254 0.4924 1.0759 -0.9216 +36933POPC O2181974 6.104 3.884 19.110 0.3260 -0.0610 0.1256 +36933POPC C2181975 6.137 4.000 19.164 -0.3915 0.5376 0.2910 +36933POPC O2281976 6.204 4.017 19.263 -0.3390 0.4106 0.2063 +36933POPC C2281977 6.097 4.115 19.075 0.4789 0.1486 0.2706 +36933POPC H2R81978 6.102 4.202 19.143 -1.3104 2.4866 -2.3687 +36933POPC H2S81979 5.991 4.096 19.046 0.5201 1.1001 -0.5273 +36933POPC C381980 6.174 3.650 19.096 -0.4077 -0.0471 -0.2978 +36933POPC HX81981 6.092 3.648 19.021 1.6030 0.8436 -2.6687 +36933POPC HY81982 6.182 3.557 19.156 2.5188 -1.0775 -2.0878 +36933POPC O3181983 6.302 3.684 19.040 -0.2967 0.3767 -0.3304 +36933POPC C3181984 6.330 3.639 18.918 0.1659 -0.0047 -0.3331 +36933POPC O3281985 6.263 3.570 18.841 -0.2364 -0.3004 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0.8959 +37067POPC C1199917 0.639 2.601 19.637 -0.0233 -0.2340 0.0035 +37067POPC H11A99918 0.620 2.662 19.728 -0.8057 -3.5079 2.2581 +37067POPC H11B99919 0.543 2.591 19.582 -0.3003 1.1612 0.1993 +37067POPC P99920 0.698 2.778 19.454 0.0489 -0.1206 -0.3282 +37067POPC O1399921 0.823 2.854 19.429 0.2562 0.1245 -0.2329 +37067POPC O1499922 0.590 2.854 19.523 0.2063 -0.8854 0.0395 +37067POPC O1299923 0.734 2.656 19.548 0.1566 0.3842 -0.1088 +37067POPC O1199924 0.653 2.707 19.322 -0.4779 0.2128 -0.8594 +37067POPC C199925 0.525 2.660 19.291 0.5046 -0.5973 0.0437 +37067POPC HA99926 0.447 2.706 19.356 -0.6607 -1.6903 -0.5246 +37067POPC HB99927 0.522 2.550 19.304 3.9421 -0.6606 1.2478 +37067POPC C299928 0.493 2.694 19.141 0.2482 0.0293 0.6514 +37067POPC HS99929 0.395 2.648 19.117 -0.0004 -0.0012 1.6927 +37067POPC O2199930 0.599 2.636 19.067 -0.3173 -0.0560 0.4438 +37067POPC C2199931 0.573 2.613 18.933 -0.1152 0.2012 -1.0484 +37067POPC O2299932 0.468 2.612 18.881 0.5619 0.2766 -0.0601 +37067POPC 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18.681 -0.1729 2.2853 -1.3826 +37067POPC H4S99950 0.600 2.675 18.532 1.4709 1.9635 -1.1886 +37067POPC C2599951 0.719 2.841 18.626 -0.3552 0.2953 -0.4104 +37067POPC H5R99952 0.817 2.817 18.579 0.5230 -1.8345 2.2619 +37067POPC H5S99953 0.732 2.871 18.732 -1.6359 -1.5865 0.3293 +37067POPC C2699954 0.650 2.951 18.557 0.2023 -0.1119 -0.1267 +37067POPC H6R99955 0.556 2.980 18.610 -1.4457 -0.7517 -2.5455 +37067POPC H6S99956 0.618 2.910 18.459 2.4690 -0.1429 -0.9016 +37067POPC C2799957 0.748 3.067 18.532 0.4209 -0.8097 -0.2107 +37067POPC H7R99958 0.820 3.029 18.456 0.7725 -0.9878 0.2043 +37067POPC H7S99959 0.812 3.096 18.618 0.0513 1.9945 -0.7924 +37067POPC C2899960 0.682 3.200 18.483 0.1263 0.2741 -0.9549 +37067POPC H8R99961 0.642 3.250 18.574 -0.8058 -1.3199 -0.4497 +37067POPC H8S99962 0.599 3.178 18.413 0.5145 1.5554 -1.8653 +37067POPC C2999963 0.775 3.290 18.407 -0.0198 -0.0760 0.7027 +37067POPC H9199964 0.830 3.374 18.452 -0.2740 0.8721 -0.7007 +37067POPC C21099965 0.792 3.293 18.268 0.0741 0.6236 0.0567 +37067POPC H10199966 0.863 3.361 18.217 0.1791 -0.4478 -1.2953 +37067POPC C21199967 0.713 3.212 18.166 -0.3843 0.2513 -0.7963 +37067POPC H11R99968 0.644 3.136 18.208 0.7967 -0.0875 0.6414 +37067POPC H11S99969 0.782 3.152 18.103 -1.8326 -1.3301 -0.9375 +37067POPC C21299970 0.637 3.313 18.083 0.2972 -1.0657 0.1630 +37067POPC H12R99971 0.705 3.387 18.037 2.0524 -1.8153 1.4321 +37067POPC H12S99972 0.570 3.365 18.155 3.8337 0.7563 2.4292 +37067POPC C21399973 0.566 3.243 17.969 -0.1096 -0.6513 0.5779 +37067POPC H13R99974 0.509 3.156 18.006 -1.9139 0.2536 0.0711 +37067POPC H13S99975 0.638 3.209 17.891 0.5815 0.4645 0.7101 +37067POPC C21499976 0.480 3.350 17.889 0.3379 0.2995 -0.2795 +37067POPC H14R99977 0.541 3.429 17.841 -2.1311 1.0969 -2.3394 +37067POPC H14S99978 0.419 3.406 17.964 0.7886 0.1880 0.1756 +37067POPC C21599979 0.386 3.288 17.782 -0.7527 -0.1129 0.6490 +37067POPC H15R99980 0.319 3.375 17.764 0.9955 1.3397 0.7761 +37067POPC H15S99981 0.326 3.213 17.837 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0.0291 -0.2450 1.2288 +37067POPC C3599998 0.039 2.822 18.551 -0.8057 -0.0640 -0.0025 +37067POPC H5X99999 -0.054 2.842 18.607 -2.0096 -0.9297 -1.6084 +37067POPC H5Y 0 0.053 2.712 18.556 1.4210 0.0613 -1.7334 +37067POPC C36 1 0.019 2.845 18.403 -0.8301 -0.6928 0.4764 +37067POPC H6X 2 0.121 2.860 18.361 -0.8582 0.2722 0.7355 +37067POPC H6Y 3 -0.045 2.935 18.393 -0.9615 -0.2708 3.9147 +37067POPC C37 4 -0.039 2.734 18.314 -0.9199 0.5343 -0.6764 +37067POPC H7X 5 -0.135 2.694 18.354 -1.8563 1.0777 -2.2836 +37067POPC H7Y 6 0.027 2.645 18.307 0.9927 2.0033 -2.9585 +37067POPC C38 7 -0.060 2.771 18.171 -0.1146 -0.1255 0.2942 +37067POPC H8X 8 0.035 2.817 18.137 -0.1430 -1.5000 -1.8640 +37067POPC H8Y 9 -0.139 2.845 18.148 -0.4713 -0.3856 0.6797 +37067POPC C39 10 -0.081 2.645 18.077 -0.2548 0.1611 0.6992 +37067POPC H9X 11 -0.168 2.587 18.115 -0.2287 -0.5110 -0.2219 +37067POPC H9Y 12 0.014 2.588 18.094 -1.0445 -1.0722 1.1341 +37067POPC C310 13 -0.120 2.681 17.926 -0.1241 -0.1361 -0.2971 +37067POPC H10X 14 -0.126 2.590 17.862 -2.9996 2.0836 -3.5279 +37067POPC H10Y 15 -0.048 2.749 17.877 -1.6521 0.6007 -1.6147 +37067POPC C311 16 -0.258 2.745 17.919 -0.8000 -0.4468 0.4803 +37067POPC H11X 17 -0.274 2.789 17.818 -0.5734 -0.1621 0.5668 +37067POPC H11Y 18 -0.270 2.832 17.987 -2.7297 0.1961 -0.5870 +37067POPC C312 19 -0.371 2.649 17.948 -0.2348 -0.3867 -0.7688 +37067POPC H12X 20 -0.362 2.619 18.055 0.1534 -1.8546 -1.1898 +37067POPC H12Y 21 -0.356 2.556 17.889 -0.5544 -1.2657 0.4846 +37067POPC C313 22 -0.510 2.706 17.914 0.6880 0.0708 -0.2349 +37067POPC H13X 23 -0.504 2.734 17.806 -0.6708 1.7926 0.0979 +37067POPC H13Y 24 -0.552 2.793 17.969 -2.1003 -0.1163 -1.8503 +37067POPC C314 25 -0.611 2.592 17.926 -0.1157 0.0166 0.3350 +37067POPC H14X 26 -0.673 2.597 18.018 1.0802 0.9087 1.1092 +37067POPC H14Y 27 -0.558 2.495 17.937 -0.6942 -0.2413 0.9177 +37067POPC C315 28 -0.698 2.574 17.797 0.7182 -0.1098 -0.4472 +37067POPC H15X 29 -0.641 2.526 17.715 0.5118 -1.0011 -0.0779 +37067POPC H15Y 30 -0.731 2.668 17.746 0.3024 -1.1440 -2.1949 +37067POPC C316 31 -0.811 2.483 17.825 0.2722 -0.2502 -0.2032 +37067POPC H16X 32 -0.874 2.528 17.904 1.0515 -2.3056 1.6934 +37067POPC H16Y 33 -0.783 2.386 17.871 -3.2370 -1.2573 0.0429 +37067POPC H16Z 34 -0.883 2.475 17.741 1.3890 4.1899 -1.8499 +37068POPC N 35 0.160 3.363 19.750 0.2351 0.0211 -0.0139 +37068POPC C12 36 0.124 3.244 19.660 0.1900 0.4169 0.4782 +37068POPC H12A 37 0.158 3.145 19.689 1.8548 -0.0350 -2.6251 +37068POPC H12B 38 0.191 3.249 19.576 0.1650 2.3537 0.5288 +37068POPC C13 39 0.300 3.361 19.801 -0.0988 0.0391 0.4464 +37068POPC H13A 40 0.315 3.259 19.832 -2.3360 -0.6067 -0.4101 +37068POPC H13B 41 0.371 3.388 19.724 -0.9157 -0.0297 -0.3483 +37068POPC H13C 42 0.312 3.427 19.885 -1.1992 -1.2227 1.6426 +37068POPC C14 43 0.146 3.489 19.676 0.5273 -0.3620 0.2647 +37068POPC H14A 44 0.044 3.503 19.643 0.5804 -0.2817 0.1360 +37068POPC H14B 45 0.169 3.563 19.751 0.2266 -0.1298 0.1306 +37068POPC H14C 46 0.218 3.501 19.597 1.0653 0.2383 0.8385 +37068POPC C15 47 0.067 3.371 19.867 -0.0327 -0.6998 0.3514 +37068POPC H15A 48 0.114 3.418 19.952 1.6848 -0.9118 -0.4312 +37068POPC H15B 49 0.035 3.273 19.900 -0.1719 -0.1062 2.0993 +37068POPC H15C 50 -0.021 3.427 19.840 -0.0014 -0.5955 0.4655 +37068POPC C11 51 -0.024 3.230 19.608 -0.2858 0.9910 0.3384 +37068POPC H11A 52 -0.092 3.215 19.695 -1.9586 1.6334 -0.8132 +37068POPC H11B 53 -0.023 3.136 19.550 -0.1252 -0.5515 2.6967 +37068POPC P 54 -0.206 3.397 19.538 -0.1108 0.2274 -0.6428 +37068POPC O13 55 -0.215 3.518 19.621 -0.3238 -0.0931 1.6196 +37068POPC O14 56 -0.298 3.285 19.566 -0.3896 0.2340 0.5647 +37068POPC O12 57 -0.055 3.347 19.531 -0.4376 -0.2015 -0.2309 +37068POPC O11 58 -0.221 3.439 19.391 0.3566 0.0243 0.1498 +37068POPC C1 59 -0.173 3.366 19.279 -0.0902 -0.4318 -0.2611 +37068POPC HA 60 -0.238 3.276 19.273 0.5118 -0.8401 -0.7558 +37068POPC HB 61 -0.070 3.331 19.299 -0.9065 -1.2742 3.0191 +37068POPC C2 62 -0.204 3.433 19.141 -0.0816 -0.3810 0.0725 +37068POPC HS 63 -0.186 3.358 19.061 -1.7978 1.4409 -2.1630 +37068POPC O21 64 -0.124 3.551 19.122 0.3957 1.2740 -0.2990 +37068POPC C21 65 -0.009 3.532 19.064 -0.5691 -0.1727 -0.2185 +37068POPC O22 66 0.027 3.430 19.007 -0.2973 0.1820 0.1368 +37068POPC C22 67 0.073 3.660 19.079 0.7872 -0.3831 0.0120 +37068POPC H2R 68 0.179 3.629 19.071 0.8539 -0.5303 1.3001 +37068POPC H2S 69 0.037 3.713 19.170 1.7772 1.0809 -0.4200 +37068POPC C3 70 -0.355 3.469 19.123 0.6416 -0.2312 0.2714 +37068POPC HX 71 -0.385 3.543 19.200 -1.1023 -0.3172 -0.3080 +37068POPC HY 72 -0.426 3.385 19.139 -0.1173 0.3614 0.0730 +37068POPC O31 73 -0.366 3.509 18.990 0.5829 -0.2380 0.2372 +37068POPC C31 74 -0.380 3.644 18.975 -0.0279 -0.4990 0.8351 +37068POPC O32 75 -0.377 3.730 19.058 0.2753 0.4691 -0.5681 +37068POPC C32 76 -0.396 3.678 18.833 0.5249 0.1006 0.4026 +37068POPC H2X 77 -0.315 3.623 18.780 -0.4789 -2.7586 1.6194 +37068POPC H2Y 78 -0.393 3.787 18.816 -2.5566 -0.1287 -3.0848 +37068POPC C23 79 0.042 3.751 18.954 0.0666 0.1555 0.3596 +37068POPC H3R 80 0.092 3.849 18.971 -0.9130 0.5415 1.1171 +37068POPC H3S 81 -0.067 3.762 18.934 0.0614 0.6821 0.6383 +37068POPC C24 82 0.090 3.706 18.819 0.8027 -0.3359 -0.2361 +37068POPC H4R 83 0.055 3.601 18.804 0.1136 -0.2919 0.9377 +37068POPC H4S 84 0.200 3.714 18.822 1.2339 -4.2388 1.1826 +37068POPC C25 85 0.019 3.779 18.699 -0.7328 -0.1670 0.4192 +37068POPC H5R 86 0.049 3.886 18.696 -0.7735 -0.1649 -1.7125 +37068POPC H5S 87 -0.088 3.747 18.702 -0.2616 -2.3287 -1.7512 +37068POPC C26 88 0.066 3.723 18.556 -0.2265 -0.4091 -1.0718 +37068POPC H6R 89 0.063 3.613 18.550 1.7847 -0.5680 -0.1596 +37068POPC H6S 90 0.173 3.750 18.544 -0.3459 0.3389 -0.5989 +37068POPC C27 91 -0.011 3.795 18.439 -0.1250 -0.0928 -0.3656 +37068POPC H7R 92 0.011 3.903 18.454 -0.5403 -0.1006 0.3705 +37068POPC H7S 93 -0.118 3.773 18.460 -0.6239 3.0762 1.0574 +37068POPC C28 94 0.035 3.748 18.301 0.4680 0.0353 0.5740 +37068POPC H8R 95 0.142 3.772 18.284 1.2504 -3.5198 -0.4598 +37068POPC H8S 96 -0.027 3.801 18.226 0.6552 -1.1008 -0.4216 +37068POPC C29 97 0.027 3.602 18.270 -0.1688 0.8266 -0.3471 +37068POPC H91 98 -0.044 3.545 18.330 1.4766 -0.2669 0.6423 +37068POPC C210 99 0.107 3.533 18.184 -0.2985 0.0570 -0.4752 +37068POPC H101 100 0.097 3.426 18.163 1.1593 -0.5008 1.4125 +37068POPC C211 101 0.209 3.589 18.094 -0.4446 0.2026 0.1341 +37068POPC H11R 102 0.305 3.534 18.104 -1.3186 -1.3892 0.0610 +37068POPC H11S 103 0.243 3.691 18.124 1.5131 -0.4433 0.2120 +37068POPC C212 104 0.179 3.599 17.946 -0.6543 0.0353 0.0976 +37068POPC H12R 105 0.161 3.498 17.903 1.0982 0.4640 -1.8210 +37068POPC H12S 106 0.275 3.638 17.905 0.1511 1.0131 2.7158 +37068POPC C213 107 0.062 3.687 17.903 -0.3980 0.3558 -0.3979 +37068POPC H13R 108 -0.032 3.667 17.959 1.3965 -3.6320 1.6277 +37068POPC H13S 109 0.053 3.670 17.793 0.1721 -3.5323 0.0156 +37068POPC C214 110 0.093 3.832 17.925 -0.0929 0.0293 -0.0589 +37068POPC H14R 111 0.189 3.846 17.871 0.5107 -0.5906 0.8279 +37068POPC H14S 112 0.108 3.858 18.032 0.8059 0.2576 -0.2374 +37068POPC C215 113 -0.012 3.922 17.860 -0.6840 -0.2058 -0.0103 +37068POPC H15R 114 -0.113 3.916 17.906 0.1414 2.5512 2.5746 +37068POPC H15S 115 -0.018 3.892 17.754 0.3225 -2.8038 0.5787 +37068POPC C216 116 0.024 4.067 17.871 -0.7299 0.5519 -0.3610 +37068POPC H16R 117 -0.069 4.125 17.854 -2.4652 -1.8510 0.4983 +37068POPC H16S 118 0.091 4.079 17.783 1.6397 0.4217 1.3227 +37068POPC C217 119 0.076 4.120 18.007 0.1733 -0.2964 0.0849 +37068POPC H17R 120 0.110 4.226 17.998 1.4852 -0.8515 -2.2080 +37068POPC H17S 121 0.164 4.062 18.043 -1.1957 -2.3292 0.3116 +37068POPC C218 122 -0.041 4.117 18.106 -0.2384 -0.1882 0.2031 +37068POPC H18R 123 -0.119 4.192 18.082 -0.1909 0.6258 2.3654 +37068POPC H18S 124 -0.025 4.154 18.210 -2.6648 0.2608 0.4749 +37068POPC H18T 125 -0.073 4.011 18.118 2.8872 -1.1432 1.3241 +37068POPC C33 126 -0.525 3.626 18.773 0.0893 0.0901 0.4004 +37068POPC H3X 127 -0.609 3.661 18.837 -0.2544 0.3225 -0.1735 +37068POPC H3Y 128 -0.525 3.515 18.776 0.1468 -0.0451 -2.2744 +37068POPC C34 129 -0.550 3.670 18.622 0.3147 -0.4308 -0.0386 +37068POPC H4X 130 -0.470 3.642 18.550 0.3505 -0.8373 0.1583 +37068POPC H4Y 131 -0.556 3.780 18.615 -0.2106 -0.4159 0.5790 +37068POPC C35 132 -0.688 3.631 18.574 0.1130 -0.2790 -0.1799 +37068POPC H5X 133 -0.768 3.680 18.634 -0.4012 -1.7970 0.4303 +37068POPC H5Y 134 -0.703 3.523 18.594 -0.9138 -0.2158 -0.5319 +37068POPC C36 135 -0.724 3.655 18.425 0.1007 0.5231 0.0413 +37068POPC H6X 136 -0.734 3.766 18.417 0.1426 0.4720 -0.7720 +37068POPC H6Y 137 -0.825 3.610 18.413 0.5939 -0.4811 -0.5098 +37068POPC C37 138 -0.629 3.590 18.314 -0.0761 -0.6080 -0.4219 +37068POPC H7X 139 -0.603 3.483 18.331 -0.8932 -0.9624 -1.3167 +37068POPC H7Y 140 -0.541 3.654 18.332 -1.0635 0.3531 1.2917 +37068POPC C38 141 -0.685 3.616 18.174 0.4021 0.4210 -0.0378 +37068POPC H8X 142 -0.709 3.724 18.177 0.1406 0.3411 0.8817 +37068POPC H8Y 143 -0.782 3.562 18.166 -0.3320 0.8199 4.0381 +37068POPC C39 144 -0.587 3.597 18.058 -0.4588 -0.0217 0.8637 +37068POPC H9X 145 -0.498 3.662 18.071 1.3922 -1.7727 -2.0348 +37068POPC H9Y 146 -0.639 3.640 17.970 1.2213 0.6547 0.1524 +37068POPC C310 147 -0.528 3.458 18.017 0.5634 -0.3752 0.1376 +37068POPC H10X 148 -0.607 3.407 17.957 0.9640 -0.5210 -0.2757 +37068POPC H10Y 149 -0.516 3.393 18.106 -0.7212 -0.6185 0.1558 +37068POPC C311 150 -0.392 3.464 17.950 0.2021 0.4322 0.1705 +37068POPC H11X 151 -0.341 3.367 17.931 2.0612 1.6673 -1.5495 +37068POPC H11Y 152 -0.327 3.522 18.019 -1.8893 1.6302 1.2121 +37068POPC C312 153 -0.393 3.524 17.805 -0.1373 0.0200 0.2039 +37068POPC H12X 154 -0.287 3.552 17.786 -0.4055 0.5816 -0.5222 +37068POPC H12Y 155 -0.433 3.627 17.797 2.1431 0.8448 -1.8423 +37068POPC C313 156 -0.437 3.417 17.708 0.7034 -0.0318 0.2730 +37068POPC H13X 157 -0.546 3.409 17.726 0.3021 -0.1445 -1.9513 +37068POPC H13Y 158 -0.384 3.321 17.728 1.3533 0.5268 1.3031 +37068POPC C314 159 -0.400 3.453 17.566 1.1308 0.5622 0.6254 +37068POPC H14X 160 -0.291 3.430 17.570 0.2950 -4.5156 3.3259 +37068POPC H14Y 161 -0.424 3.559 17.545 -0.3110 0.2885 0.8131 +37068POPC C315 162 -0.472 3.360 17.458 0.0193 -0.0851 -0.3843 +37068POPC H15X 163 -0.572 3.402 17.433 0.2282 -0.4605 -1.9772 +37068POPC H15Y 164 -0.481 3.260 17.507 1.6912 -0.8591 -1.5703 +37068POPC C316 165 -0.392 3.336 17.332 0.3261 0.3861 -0.1772 +37068POPC H16X 166 -0.292 3.294 17.356 -0.9173 -1.4357 2.3890 +37068POPC H16Y 167 -0.370 3.432 17.280 -0.4856 0.2776 -0.7310 +37068POPC H16Z 168 -0.443 3.257 17.273 0.8589 -2.7720 3.1511 +37069POPC N 169 1.537 6.831 19.395 -0.0542 -0.1473 -0.2051 +37069POPC C12 170 1.518 6.900 19.262 0.7108 0.2044 -0.6745 +37069POPC H12A 171 1.429 6.866 19.212 0.7717 -1.0198 0.0167 +37069POPC H12B 172 1.602 6.874 19.199 0.4135 -2.2528 -0.1441 +37069POPC C13 173 1.533 6.684 19.367 -0.5244 0.5504 -0.2916 +37069POPC H13A 174 1.457 6.666 19.292 0.2136 0.3393 -1.0056 +37069POPC H13B 175 1.626 6.649 19.324 0.9211 1.4303 1.9754 +37069POPC H13C 176 1.504 6.626 19.454 -0.2291 1.4024 0.3878 +37069POPC C14 177 1.660 6.866 19.471 0.2591 0.1755 -0.1782 +37069POPC H14A 178 1.741 6.861 19.400 1.1764 1.0890 0.7644 +37069POPC H14B 179 1.651 6.972 19.494 0.5834 0.5701 -1.7252 +37069POPC H14C 180 1.678 6.806 19.559 -2.7831 -3.3472 -1.6943 +37069POPC C15 181 1.411 6.860 19.480 -0.4705 -0.0509 0.0093 +37069POPC H15A 182 1.427 6.813 19.576 -0.4308 -1.7034 -0.7597 +37069POPC H15B 183 1.322 6.827 19.427 0.4279 0.9494 -2.2658 +37069POPC H15C 184 1.402 6.965 19.503 -2.3995 0.0551 -1.0063 +37069POPC C11 185 1.500 7.051 19.253 -0.0353 -0.2427 0.2887 +37069POPC H11A 186 1.406 7.091 19.296 -0.8707 -1.0858 -0.6960 +37069POPC H11B 187 1.487 7.086 19.149 2.0242 0.1393 0.1041 +37069POPC P 188 1.739 7.170 19.261 0.2403 0.1867 0.1576 +37069POPC O13 189 1.842 7.062 19.285 0.2310 0.4504 -0.2480 +37069POPC O14 190 1.775 7.297 19.317 0.5872 -0.5522 0.1102 +37069POPC O12 191 1.607 7.119 19.323 0.3103 0.2946 -0.0728 +37069POPC O11 192 1.710 7.175 19.111 0.7535 -0.5353 -0.0406 +37069POPC C1 193 1.817 7.143 19.016 0.0675 -0.1653 0.6898 +37069POPC HA 194 1.860 7.041 19.032 3.0687 0.4592 -2.3739 +37069POPC HB 195 1.901 7.215 19.022 -1.1303 1.3763 -0.3311 +37069POPC C2 196 1.767 7.135 18.867 0.2049 -0.3975 -0.4272 +37069POPC HS 197 1.851 7.087 18.812 1.8447 3.1211 -1.2809 +37069POPC O21 198 1.728 7.255 18.813 -0.4874 0.0693 -0.1972 +37069POPC C21 199 1.827 7.343 18.787 0.6586 -0.0634 0.1906 +37069POPC O22 200 1.949 7.328 18.810 0.6190 0.0592 -0.1320 +37069POPC C22 201 1.761 7.474 18.737 0.4127 0.1475 0.3510 +37069POPC H2R 202 1.783 7.549 18.816 -0.5893 -0.6851 1.4543 +37069POPC H2S 203 1.651 7.458 18.738 0.5746 -1.6256 3.5858 +37069POPC C3 204 1.632 7.056 18.882 0.1266 0.0796 0.7944 +37069POPC HX 205 1.556 7.122 18.930 -0.4924 0.7091 -0.9576 +37069POPC HY 206 1.638 6.964 18.945 1.8588 -0.4238 -0.0542 +37069POPC O31 207 1.585 7.016 18.746 -0.1101 0.0176 -0.0885 +37069POPC C31 208 1.646 6.913 18.701 -0.4998 -0.8305 -0.1042 +37069POPC O32 209 1.727 6.844 18.765 -0.3389 -0.1879 0.4268 +37069POPC C32 210 1.607 6.880 18.553 -0.2357 -0.4759 0.2112 +37069POPC H2X 211 1.577 6.967 18.492 -0.3134 -1.1000 -0.6520 +37069POPC H2Y 212 1.511 6.824 18.559 -0.6503 0.2785 0.8549 +37069POPC C23 213 1.821 7.518 18.601 -0.0495 0.3769 0.2323 +37069POPC H3R 214 1.816 7.420 18.548 -1.8111 0.0796 0.8749 +37069POPC H3S 215 1.926 7.551 18.615 -0.7655 3.0209 -0.2066 +37069POPC C24 216 1.745 7.633 18.526 0.5918 0.1291 -0.3508 +37069POPC H4R 217 1.635 7.622 18.531 0.2231 3.3030 0.6904 +37069POPC H4S 218 1.767 7.630 18.417 -1.1008 -1.8417 -0.7034 +37069POPC C25 219 1.780 7.763 18.597 0.1257 0.7286 -0.1842 +37069POPC H5R 220 1.879 7.787 18.550 -0.7960 1.0595 -2.0548 +37069POPC H5S 221 1.784 7.749 18.707 -0.8103 0.4651 -0.1818 +37069POPC C26 222 1.701 7.885 18.567 -0.2021 0.2440 -0.0345 +37069POPC H6R 223 1.655 7.867 18.468 0.0002 1.8405 -0.4444 +37069POPC H6S 224 1.763 7.976 18.576 -0.3040 0.2224 1.0881 +37069POPC C27 225 1.589 7.877 18.670 0.3621 0.3149 -0.0907 +37069POPC H7R 226 1.626 7.895 18.773 -0.6948 0.0000 0.3629 +37069POPC H7S 227 1.539 7.778 18.658 -0.3238 0.6550 -0.1332 +37069POPC C28 228 1.475 7.977 18.642 -0.3851 -0.2576 0.5015 +37069POPC H8R 229 1.445 7.965 18.536 -2.1120 -3.5864 1.2308 +37069POPC H8S 230 1.521 8.076 18.663 2.6399 -1.6152 0.7946 +37069POPC C29 231 1.364 7.949 18.737 -0.2113 0.7261 0.0520 +37069POPC H91 232 1.378 7.972 18.844 -1.1122 0.6586 0.1894 +37069POPC C210 233 1.236 7.906 18.708 -0.4059 0.5598 -0.2406 +37069POPC H101 234 1.162 7.893 18.788 -0.5233 1.1675 -0.2524 +37069POPC C211 235 1.179 7.884 18.571 -0.2063 0.5974 0.9529 +37069POPC H11R 236 1.231 7.943 18.492 0.4164 -2.5470 -1.1544 +37069POPC H11S 237 1.069 7.894 18.561 0.0418 2.1959 -0.7697 +37069POPC C212 238 1.225 7.739 18.521 0.2190 -0.2417 0.1736 +37069POPC H12R 239 1.162 7.661 18.569 -0.2967 0.2118 0.2413 +37069POPC H12S 240 1.332 7.713 18.536 0.2709 -1.1896 -1.5118 +37069POPC C213 241 1.213 7.723 18.370 0.6785 -0.2961 0.0984 +37069POPC H13R 242 1.116 7.770 18.342 1.2238 0.5419 -0.4271 +37069POPC H13S 243 1.214 7.614 18.347 -0.5258 -0.8651 2.4290 +37069POPC C214 244 1.326 7.797 18.296 0.2782 -0.3464 0.2704 +37069POPC H14R 245 1.419 7.750 18.334 -0.9051 -0.7470 2.8821 +37069POPC H14S 246 1.318 7.907 18.306 -0.8582 -0.4215 0.3863 +37069POPC C215 247 1.325 7.760 18.139 -0.4061 -0.4629 -0.0652 +37069POPC H15R 248 1.224 7.789 18.102 -0.6645 -2.8645 -1.4645 +37069POPC H15S 249 1.344 7.651 18.128 1.1857 -0.1670 -0.4677 +37069POPC C216 250 1.436 7.842 18.069 -0.1936 0.5514 0.2632 +37069POPC H16R 251 1.414 7.951 18.066 -3.6089 -0.0231 0.5376 +37069POPC H16S 252 1.444 7.811 17.962 1.2115 1.8236 -0.0295 +37069POPC C217 253 1.585 7.835 18.122 0.3404 0.0616 0.0438 +37069POPC H17R 254 1.617 7.730 18.139 -1.5786 -0.9056 -1.9248 +37069POPC H17S 255 1.592 7.883 18.222 4.5539 -1.0410 0.4801 +37069POPC C218 256 1.692 7.901 18.032 0.2581 -1.0511 -0.5716 +37069POPC H18R 257 1.653 7.984 17.970 0.4802 -1.0127 -0.6617 +37069POPC H18S 258 1.723 7.828 17.955 1.3821 0.6633 -1.8297 +37069POPC H18T 259 1.780 7.939 18.089 0.0337 0.6189 -1.2715 +37069POPC C33 260 1.707 6.779 18.481 0.3544 -0.5954 -0.1521 +37069POPC H3X 261 1.729 6.697 18.552 -2.0083 -0.8917 0.3212 +37069POPC H3Y 262 1.803 6.828 18.452 0.5543 -0.9006 -0.0069 +37069POPC C34 263 1.639 6.718 18.364 0.7701 1.1510 -0.0781 +37069POPC H4X 264 1.563 6.646 18.402 0.0644 1.7376 -0.3589 +37069POPC H4Y 265 1.714 6.654 18.312 -2.2707 -1.7274 -1.2680 +37069POPC C35 266 1.585 6.814 18.263 -0.2685 0.1558 0.4280 +37069POPC H5X 267 1.659 6.881 18.214 0.5887 -1.5036 -0.6458 +37069POPC H5Y 268 1.507 6.878 18.307 1.3698 2.1264 0.5967 +37069POPC C36 269 1.512 6.739 18.150 -1.1484 0.2451 -0.4934 +37069POPC H6X 270 1.421 6.685 18.185 -1.1690 -0.1537 -1.1454 +37069POPC H6Y 271 1.586 6.665 18.115 0.1441 0.8333 0.8946 +37069POPC C37 272 1.480 6.829 18.028 -0.0451 0.1381 0.2608 +37069POPC H7X 273 1.572 6.890 18.009 -1.3736 2.7260 1.5770 +37069POPC H7Y 274 1.392 6.891 18.054 -0.2156 -0.9765 2.6381 +37069POPC C38 275 1.446 6.744 17.900 0.1100 -0.3003 0.0459 +37069POPC H8X 276 1.353 6.685 17.917 0.7538 -1.4966 -0.4514 +37069POPC H8Y 277 1.529 6.672 17.881 -0.6442 -0.7614 -1.7265 +37069POPC C39 278 1.413 6.834 17.782 -0.7765 -0.0936 -0.1001 +37069POPC H9X 279 1.337 6.910 17.809 -0.9115 -0.2254 -0.1030 +37069POPC H9Y 280 1.370 6.762 17.709 -0.0328 -0.0477 -0.5883 +37069POPC C310 281 1.538 6.889 17.705 0.1739 -0.2949 -0.7776 +37069POPC H10X 282 1.614 6.809 17.695 1.4079 0.8164 -0.6905 +37069POPC H10Y 283 1.593 6.963 17.767 -1.5404 0.7239 -0.4240 +37069POPC C311 284 1.495 6.964 17.579 0.5481 0.1700 0.0455 +37069POPC H11X 285 1.422 7.040 17.616 -0.5515 -0.5013 -0.6670 +37069POPC H11Y 286 1.453 6.893 17.505 0.8774 0.5668 -0.5333 +37069POPC C312 287 1.600 7.035 17.515 -0.1104 -0.4910 0.5813 +37069POPC H12X 288 1.681 6.963 17.492 -0.2488 0.1842 -2.5205 +37069POPC H12Y 289 1.639 7.118 17.577 0.9557 0.3182 -1.0919 +37069POPC C313 290 1.552 7.095 17.376 -0.2246 -0.1622 -0.3264 +37069POPC H13X 291 1.505 7.012 17.319 -0.4283 1.1076 -2.1281 +37069POPC H13Y 292 1.642 7.128 17.320 1.1158 -0.0679 1.7863 +37069POPC C314 293 1.451 7.217 17.377 -0.5893 0.2722 0.1864 +37069POPC H14X 294 1.517 7.298 17.415 1.4338 -0.0508 -2.3795 +37069POPC H14Y 295 1.371 7.207 17.455 0.0673 -0.3273 0.8014 +37069POPC C315 296 1.394 7.273 17.243 -0.0875 0.5959 0.7717 +37069POPC H15X 297 1.342 7.191 17.189 -1.0898 2.4420 -1.2458 +37069POPC H15Y 298 1.480 7.290 17.174 -2.6185 0.4176 -2.7211 +37069POPC C316 299 1.307 7.398 17.280 -0.0305 0.1755 1.0315 +37069POPC H16X 300 1.221 7.374 17.347 -0.1091 2.6421 1.9204 +37069POPC H16Y 301 1.265 7.445 17.188 0.1193 1.9399 1.8279 +37069POPC H16Z 302 1.366 7.470 17.340 -2.8621 0.5325 3.6759 +37070POPC N 303 11.675 5.208 19.186 0.3049 0.1198 0.0209 +37070POPC C12 304 11.538 5.197 19.125 -0.9610 0.1597 0.2870 +37070POPC H12A 305 11.510 5.277 19.058 1.0763 -0.1951 -1.0678 +37070POPC H12B 306 11.459 5.187 19.198 -1.8159 1.8682 -0.3410 +37070POPC C13 307 11.781 5.171 19.094 0.2757 0.5384 0.4193 +37070POPC H13A 308 11.870 5.164 19.155 -0.0011 2.6149 1.1450 +37070POPC H13B 309 11.767 5.068 19.064 -0.0338 0.3246 1.2574 +37070POPC H13C 310 11.788 5.229 19.004 -0.2644 1.3564 0.8891 +37070POPC C14 311 11.706 5.345 19.226 0.1541 -0.6434 0.1443 +37070POPC H14A 312 11.629 5.391 19.287 -0.0846 -0.8805 0.0227 +37070POPC H14B 313 11.794 5.344 19.289 -0.3438 -1.0823 0.8553 +37070POPC H14C 314 11.728 5.411 19.144 -0.9412 -2.4399 -1.6656 +37070POPC C15 315 11.687 5.114 19.305 -0.1450 1.2697 0.0006 +37070POPC H15A 316 11.665 5.010 19.287 -0.8894 1.5264 -0.6592 +37070POPC H15B 317 11.610 5.134 19.378 -1.2605 0.7758 -0.9996 +37070POPC H15C 318 11.778 5.118 19.363 -0.4076 -1.6968 0.7688 +37070POPC C11 319 11.514 5.077 19.029 0.1896 -0.1292 -0.0830 +37070POPC H11A 320 11.588 5.080 18.945 0.5309 -2.5441 0.0762 +37070POPC H11B 321 11.415 5.078 18.979 0.3462 -3.2430 -0.6903 +37070POPC P 322 11.418 4.878 19.184 0.0260 -0.0905 -0.0537 +37070POPC O13 323 11.302 4.836 19.101 0.4562 -0.1400 0.4091 +37070POPC O14 324 11.392 4.971 19.296 -0.0883 0.5541 -0.3501 +37070POPC O12 325 11.529 4.952 19.100 0.3868 0.8745 0.1206 +37070POPC O11 326 11.482 4.760 19.262 0.1900 0.3962 0.8957 +37070POPC C1 327 11.621 4.715 19.240 -0.1141 -0.1766 -1.0773 +37070POPC HA 328 11.656 4.694 19.343 0.1630 -2.3831 -1.5714 +37070POPC HB 329 11.699 4.789 19.214 0.6797 0.7798 3.1754 +37070POPC C2 330 11.628 4.578 19.160 1.0521 0.0642 0.1638 +37070POPC HS 331 11.732 4.541 19.163 1.1973 0.5541 2.0077 +37070POPC O21 332 11.592 4.597 19.027 -0.4589 -0.2960 -0.4670 +37070POPC C21 333 11.664 4.682 18.958 0.0149 0.1642 -0.3613 +37070POPC O22 334 11.769 4.741 18.989 0.0792 0.1634 -0.4838 +37070POPC C22 335 11.606 4.690 18.816 -0.1099 0.5346 0.1070 +37070POPC H2R 336 11.584 4.585 18.789 -1.2662 1.1275 -1.3878 +37070POPC H2S 337 11.687 4.719 18.747 1.5021 -2.2868 0.6423 +37070POPC C3 338 11.533 4.470 19.216 0.4577 0.0908 0.0343 +37070POPC HX 339 11.428 4.482 19.181 0.4715 2.0238 0.5189 +37070POPC HY 340 11.533 4.475 19.327 0.8182 0.0214 0.0375 +37070POPC O31 341 11.593 4.345 19.175 0.8915 0.1134 -0.1724 +37070POPC C31 342 11.527 4.272 19.079 0.4729 -1.3394 -0.7897 +37070POPC O32 343 11.426 4.318 19.022 0.2756 0.4208 -0.4507 +37070POPC C32 344 11.588 4.138 19.061 -0.5876 -0.1828 -0.0675 +37070POPC H2X 345 11.583 4.088 19.159 -0.4459 2.5859 1.4551 +37070POPC H2Y 346 11.691 4.162 19.027 0.7549 1.1863 4.2796 +37070POPC C23 347 11.493 4.796 18.801 0.2374 0.6530 0.0532 +37070POPC H3R 348 11.528 4.902 18.796 -1.7952 1.4287 1.0952 +37070POPC H3S 349 11.424 4.805 18.888 1.6612 0.6141 1.2278 +37070POPC C24 350 11.422 4.777 18.670 0.2864 -0.0982 0.7071 +37070POPC H4R 351 11.370 4.679 18.672 1.0827 -0.5326 0.4550 +37070POPC H4S 352 11.497 4.770 18.589 0.1452 0.6159 0.5036 +37070POPC C25 353 11.320 4.887 18.632 -0.0700 0.1486 -0.0092 +37070POPC H5R 354 11.363 4.988 18.618 0.0807 -0.1288 -1.7219 +37070POPC H5S 355 11.254 4.893 18.722 0.3168 -1.8384 0.4601 +37070POPC C26 356 11.228 4.854 18.514 -0.3764 0.1302 -0.3265 +37070POPC H6R 357 11.142 4.920 18.540 1.0498 2.1071 -0.3566 +37070POPC H6S 358 11.203 4.747 18.501 -1.0434 0.1518 0.6159 +37070POPC C27 359 11.294 4.896 18.379 -0.0117 -0.1810 -0.2899 +37070POPC H7R 360 11.391 4.843 18.365 -0.7205 -1.5019 -0.3984 +37070POPC H7S 361 11.318 5.004 18.380 1.0463 -0.3964 0.3942 +37070POPC C28 362 11.200 4.862 18.262 -0.8737 -0.2286 0.2516 +37070POPC H8R 363 11.197 4.754 18.234 -0.6689 -0.3033 0.5098 +37070POPC H8S 364 11.245 4.916 18.176 -1.5488 1.0836 0.6884 +37070POPC C29 365 11.058 4.915 18.283 -0.1598 0.1957 0.5471 +37070POPC H91 366 10.980 4.842 18.310 2.1005 -1.4605 3.0830 +37070POPC C210 367 11.014 5.043 18.260 0.4114 0.4292 0.2494 +37070POPC H101 368 10.908 5.058 18.287 0.2218 0.2947 -0.4151 +37070POPC C211 369 11.094 5.151 18.196 -0.0013 -0.3071 -0.0020 +37070POPC H11R 370 11.199 5.115 18.188 0.5743 1.5546 -1.5901 +37070POPC H11S 371 11.098 5.242 18.259 -0.2937 -0.7265 0.6393 +37070POPC C212 372 11.051 5.199 18.053 0.1577 -0.1503 0.1805 +37070POPC H12R 373 11.033 5.109 17.991 -0.4725 1.1249 -1.5606 +37070POPC H12S 374 11.134 5.262 18.013 0.4039 0.4665 1.5900 +37070POPC C213 375 10.929 5.293 18.054 -0.1377 0.2572 0.5652 +37070POPC H13R 376 10.948 5.397 18.088 -0.0313 0.4171 0.0280 +37070POPC H13S 377 10.865 5.247 18.132 1.3648 -2.6275 0.2048 +37070POPC C214 378 10.859 5.304 17.914 0.7009 -0.2125 0.0623 +37070POPC H14R 379 10.902 5.223 17.852 -2.2228 -0.3174 -2.0145 +37070POPC H14S 380 10.882 5.405 17.875 0.2002 0.5221 1.5989 +37070POPC C215 381 10.707 5.290 17.926 -0.2898 0.2488 0.2648 +37070POPC H15R 382 10.666 5.382 17.973 -0.6333 -0.0151 0.4877 +37070POPC H15S 383 10.686 5.193 17.974 -1.2769 0.6271 0.6256 +37070POPC C216 384 10.626 5.279 17.792 0.1187 0.6256 0.2251 +37070POPC H16R 385 10.518 5.260 17.810 -0.4020 0.6370 -2.4343 +37070POPC H16S 386 10.660 5.198 17.725 -0.1089 0.7377 -0.0275 +37070POPC C217 387 10.621 5.405 17.708 0.1509 0.5215 0.7115 +37070POPC H17R 388 10.727 5.434 17.689 -0.3753 -0.1464 -4.4479 +37070POPC H17S 389 10.572 5.488 17.764 0.3054 0.3570 1.0967 +37070POPC C218 390 10.557 5.380 17.573 0.6190 -0.0837 -0.0180 +37070POPC H18R 391 10.450 5.356 17.587 1.2387 -2.9487 0.4928 +37070POPC H18S 392 10.614 5.293 17.534 3.1883 1.6674 -0.4351 +37070POPC H18T 393 10.573 5.459 17.496 1.0361 1.7932 1.8906 +37070POPC C33 394 11.508 4.057 18.956 -0.8594 0.0668 0.3817 +37070POPC H3X 395 11.399 4.055 18.974 -0.6121 -0.1417 2.0284 +37070POPC H3Y 396 11.532 3.949 18.975 -1.3229 0.2868 2.5108 +37070POPC C34 397 11.535 4.085 18.808 -0.4047 -0.2463 0.3536 +37070POPC H4X 398 11.639 4.053 18.788 0.1458 0.7805 1.4844 +37070POPC H4Y 399 11.511 4.193 18.799 -1.4169 -0.4223 0.8372 +37070POPC C35 400 11.440 4.011 18.713 0.0193 -0.6229 -0.0386 +37070POPC H5X 401 11.332 4.014 18.740 -0.6498 -0.4980 -2.4782 +37070POPC H5Y 402 11.467 3.903 18.711 1.9244 -0.2122 1.1017 +37070POPC C36 403 11.441 4.065 18.567 0.6404 1.0691 0.3768 +37070POPC H6X 404 11.547 4.062 18.535 0.5018 1.8075 -0.1856 +37070POPC H6Y 405 11.402 4.169 18.577 -0.6831 1.1162 -3.4512 +37070POPC C37 406 11.356 3.972 18.478 -0.3082 -0.5940 -0.2412 +37070POPC H7X 407 11.247 3.973 18.501 -0.4562 0.6324 -0.9378 +37070POPC H7Y 408 11.395 3.868 18.490 1.7083 -0.0236 -1.4574 +37070POPC C38 409 11.373 3.998 18.327 0.2617 0.1354 -0.1220 +37070POPC H8X 410 11.478 3.977 18.297 -0.3029 -0.9251 -1.4471 +37070POPC H8Y 411 11.364 4.107 18.307 -0.8449 -0.1042 -1.0597 +37070POPC C39 412 11.279 3.909 18.249 0.3135 0.4330 -0.1521 +37070POPC H9X 413 11.193 3.885 18.315 -0.4816 -1.1414 -1.6927 +37070POPC H9Y 414 11.326 3.811 18.228 0.7661 0.7907 -0.8966 +37070POPC C310 415 11.214 3.963 18.124 -0.3156 -0.4541 -0.2180 +37070POPC H10X 416 11.167 4.060 18.150 1.1096 -0.0949 1.1424 +37070POPC H10Y 417 11.126 3.901 18.099 -1.0816 -0.0748 1.4253 +37070POPC C311 418 11.328 3.975 18.011 0.3267 0.1018 -0.2247 +37070POPC H11X 419 11.387 3.881 18.010 -1.0103 -0.8683 2.4523 +37070POPC H11Y 420 11.394 4.064 18.025 -2.3345 2.3624 -1.0644 +37070POPC C312 421 11.259 3.990 17.872 -0.2922 -0.2050 0.2961 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0.2324 -0.2231 -0.0524 +37074POPC H13X 961 0.616 6.810 18.085 -0.2455 -2.6369 0.0920 +37074POPC H13Y 962 0.518 6.854 18.218 -1.3339 -2.2454 -3.2137 +37074POPC C314 963 0.633 6.683 18.262 -0.1353 -0.5734 -0.4384 +37074POPC H14X 964 0.657 6.710 18.367 0.1417 1.5451 -0.9889 +37074POPC H14Y 965 0.713 6.616 18.226 0.1779 -0.9728 0.9433 +37074POPC C315 966 0.496 6.613 18.258 -0.3410 0.8340 0.2343 +37074POPC H15X 967 0.412 6.683 18.278 -0.0774 0.8332 1.4372 +37074POPC H15Y 968 0.481 6.547 18.347 -0.1449 1.0769 0.4508 +37074POPC C316 969 0.478 6.526 18.135 -0.2793 -0.5252 -0.0058 +37074POPC H16X 970 0.574 6.493 18.089 0.1964 -0.9633 1.2542 +37074POPC H16Y 971 0.419 6.593 18.069 -2.7173 -2.1517 0.4083 +37074POPC H16Z 972 0.411 6.440 18.158 -0.5836 -0.0374 1.0194 +37075POPC N 973 10.633 3.880 19.866 0.3622 0.3714 0.3107 +37075POPC C12 974 10.704 4.002 19.805 0.0601 0.6601 0.1924 +37075POPC H12A 975 10.734 4.066 19.887 -2.4501 -0.9922 2.5840 +37075POPC H12B 976 10.630 4.056 19.747 -0.4826 0.6320 0.8427 +37075POPC C13 977 10.739 3.801 19.941 -0.1291 0.4414 -0.0395 +37075POPC H13A 978 10.784 3.864 20.016 -2.5574 3.1605 -0.6656 +37075POPC H13B 979 10.698 3.720 20.000 1.1528 -1.3931 -1.5366 +37075POPC H13C 980 10.818 3.768 19.875 -0.9089 -2.0529 0.1723 +37075POPC C14 981 10.520 3.917 19.958 -0.1128 0.2550 -0.0419 +37075POPC H14A 982 10.437 3.965 19.908 -2.1457 -1.9009 1.0645 +37075POPC H14B 983 10.465 3.836 20.004 2.1801 -0.6364 1.3138 +37075POPC H14C 984 10.540 3.976 20.046 -2.1445 0.1916 0.5113 +37075POPC C15 985 10.574 3.780 19.767 -0.0660 -0.7585 -0.3664 +37075POPC H15A 986 10.649 3.760 19.692 1.6850 0.3591 1.0263 +37075POPC H15B 987 10.487 3.820 19.717 0.5427 2.6498 1.0953 +37075POPC H15C 988 10.544 3.693 19.824 -1.4592 -0.2159 -0.2243 +37075POPC C11 989 10.837 3.970 19.730 0.3070 0.1770 -0.0731 +37075POPC H11A 990 10.860 4.059 19.666 -1.9578 0.1789 -0.9623 +37075POPC H11B 991 10.812 3.881 19.669 0.2575 -1.0999 1.7360 +37075POPC P 992 11.045 4.039 19.883 -0.0767 -0.3978 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0.0914 +37075POPC H11S 1041 10.817 3.963 18.451 1.7234 0.0141 1.3854 +37075POPC C212 1042 10.875 4.077 18.271 -0.2335 -0.0844 -0.2812 +37075POPC H12R 1043 10.964 4.021 18.235 -0.7583 0.3712 -2.4399 +37075POPC H12S 1044 10.892 4.185 18.255 0.1710 0.2226 1.8938 +37075POPC C213 1045 10.758 4.015 18.190 -0.2805 0.7864 -0.3473 +37075POPC H13R 1046 10.664 4.056 18.232 0.3035 1.2724 0.5139 +37075POPC H13S 1047 10.772 3.905 18.193 1.0957 0.9310 -0.6777 +37075POPC C214 1048 10.782 4.043 18.042 0.9841 0.1531 -0.0085 +37075POPC H14R 1049 10.885 4.006 18.024 1.5729 1.2096 1.0797 +37075POPC H14S 1050 10.787 4.153 18.027 0.8429 0.5283 2.3412 +37075POPC C215 1051 10.682 3.976 17.950 -0.0528 0.6829 0.5846 +37075POPC H15R 1052 10.577 4.010 17.962 0.0397 0.0730 3.8497 +37075POPC H15S 1053 10.682 3.868 17.976 0.2486 0.6968 0.6389 +37075POPC C216 1054 10.732 3.991 17.806 -0.2629 0.1641 0.8608 +37075POPC H16R 1055 10.836 3.953 17.802 0.4868 2.1723 -1.7666 +37075POPC H16S 1056 10.745 4.097 17.775 -0.6699 0.5339 1.9240 +37075POPC C217 1057 10.644 3.929 17.698 0.5993 -0.1243 0.2576 +37075POPC H17R 1058 10.638 3.818 17.700 -1.4366 -0.0529 -0.1796 +37075POPC H17S 1059 10.693 3.962 17.604 1.8323 3.1505 1.8799 +37075POPC C218 1060 10.496 3.980 17.695 0.6691 -0.1318 0.2105 +37075POPC H18R 1061 10.441 3.951 17.787 0.1699 0.0563 -0.0220 +37075POPC H18S 1062 10.438 3.954 17.604 1.2929 0.2655 -0.3129 +37075POPC H18T 1063 10.495 4.091 17.696 -3.7980 0.0208 1.4862 +37075POPC C33 1064 10.873 3.726 19.288 0.1424 0.0342 -0.5253 +37075POPC H3X 1065 10.825 3.797 19.359 1.3845 0.3831 -0.0069 +37075POPC H3Y 1066 10.890 3.632 19.345 -0.5443 -0.5009 -1.1740 +37075POPC C34 1067 10.781 3.700 19.165 0.1248 -0.1624 0.6723 +37075POPC H4X 1068 10.748 3.795 19.117 -0.9052 -0.7623 0.1409 +37075POPC H4Y 1069 10.688 3.656 19.208 -0.5542 -1.1064 -1.5579 +37075POPC C35 1070 10.845 3.607 19.058 0.5169 -0.3322 -0.0555 +37075POPC H5X 1071 10.892 3.517 19.102 0.6380 -0.6992 -0.9025 +37075POPC H5Y 1072 10.930 3.661 19.012 1.6764 -0.5688 1.7324 +37075POPC C36 1073 10.743 3.553 18.954 -0.4391 -0.6171 0.9434 +37075POPC H6X 1074 10.670 3.490 19.008 -0.8550 0.5264 1.7434 +37075POPC H6Y 1075 10.801 3.490 18.882 0.5124 2.2455 -0.9715 +37075POPC C37 1076 10.703 3.673 18.860 0.3191 0.1516 -0.4408 +37075POPC H7X 1077 10.799 3.718 18.826 0.5206 -1.4063 -2.1078 +37075POPC H7Y 1078 10.643 3.738 18.927 -1.5634 -0.4961 -1.4169 +37075POPC C38 1079 10.614 3.618 18.747 0.0392 -0.1854 0.0772 +37075POPC H8X 1080 10.523 3.572 18.792 -1.7036 1.2211 -1.8395 +37075POPC H8Y 1081 10.672 3.545 18.688 -1.3857 -0.4626 -1.0219 +37075POPC C39 1082 10.564 3.734 18.649 0.1187 0.0268 -0.0364 +37075POPC H9X 1083 10.658 3.773 18.606 0.4740 0.6220 1.2098 +37075POPC H9Y 1084 10.515 3.818 18.703 -1.3856 1.2969 -3.1656 +37075POPC C310 1085 10.466 3.693 18.546 -0.0944 -0.0196 0.0056 +37075POPC H10X 1086 10.368 3.692 18.599 -0.4009 -0.9325 -0.5416 +37075POPC H10Y 1087 10.492 3.590 18.514 2.2287 0.9640 -1.5439 +37075POPC C311 1088 10.464 3.780 18.421 0.1394 0.0952 0.1225 +37075POPC H11X 1089 10.396 3.733 18.347 -0.1490 1.7042 -0.6728 +37075POPC H11Y 1090 10.569 3.776 18.383 -0.2258 0.0133 -0.8986 +37075POPC C312 1091 10.424 3.930 18.446 0.3927 0.1561 -0.2388 +37075POPC H12X 1092 10.516 3.977 18.488 0.3552 0.0505 -0.0395 +37075POPC H12Y 1093 10.338 3.918 18.515 -0.6400 0.5788 -1.4203 +37075POPC C313 1094 10.383 4.000 18.312 0.7866 -0.1911 0.6463 +37075POPC H13X 1095 10.279 3.974 18.280 0.6678 0.8367 0.1680 +37075POPC H13Y 1096 10.448 3.956 18.233 0.9310 -0.3047 0.8294 +37075POPC C314 1097 10.394 4.150 18.321 -0.3841 -0.2129 -0.5493 +37075POPC H14X 1098 10.495 4.189 18.345 -0.1709 -0.1172 -1.5503 +37075POPC H14Y 1099 10.331 4.175 18.410 1.0240 3.4837 -0.4097 +37075POPC C315 1100 10.337 4.215 18.192 -0.1173 0.3571 -0.4095 +37075POPC H15X 1101 10.231 4.229 18.221 0.2204 -1.8842 2.3246 +37075POPC H15Y 1102 10.342 4.154 18.099 0.6875 1.0451 -0.8331 +37075POPC C316 1103 10.400 4.363 18.182 0.7089 -0.3427 0.3034 +37075POPC H16X 1104 10.510 4.350 18.173 0.7133 0.2189 -0.5832 +37075POPC H16Y 1105 10.369 4.414 18.275 2.1893 0.7584 0.2241 +37075POPC H16Z 1106 10.365 4.405 18.085 1.5370 -0.1252 0.0880 +37076POPC N 1107 11.000 5.743 19.130 -0.0939 0.2858 0.1779 +37076POPC C12 1108 11.005 5.893 19.110 0.7158 -0.5223 0.4805 +37076POPC H12A 1109 11.087 5.908 19.042 0.1797 -0.2203 -0.1228 +37076POPC H12B 1110 11.029 5.932 19.207 2.1812 -1.0656 0.3543 +37076POPC C13 1111 10.940 5.671 19.013 -0.0645 0.2715 -0.1686 +37076POPC H13A 1112 11.006 5.643 18.932 0.7582 -3.8682 1.6772 +37076POPC H13B 1113 10.897 5.574 19.036 2.2980 -1.1460 -1.3208 +37076POPC H13C 1114 10.867 5.738 18.971 -1.2899 0.0067 1.4478 +37076POPC C14 1115 11.139 5.691 19.142 0.5904 -0.1273 -0.3779 +37076POPC H14A 1116 11.190 5.763 19.206 -0.2110 -0.9097 1.2057 +37076POPC H14B 1117 11.140 5.597 19.195 -0.5887 0.4144 0.6466 +37076POPC H14C 1118 11.181 5.690 19.043 -1.8095 2.0362 -1.5477 +37076POPC C15 1119 10.920 5.702 19.260 -0.4471 -0.6955 0.3923 +37076POPC H15A 1120 10.830 5.763 19.262 -1.0012 -1.5056 1.1835 +37076POPC H15B 1121 10.983 5.721 19.346 -0.8922 -0.8757 0.7659 +37076POPC H15C 1122 10.897 5.597 19.261 -1.3368 -0.5305 -0.7239 +37076POPC C11 1123 10.871 5.960 19.065 -0.8354 -0.5424 0.5078 +37076POPC H11A 1124 10.853 5.937 18.957 -0.3187 -1.9028 0.6841 +37076POPC H11B 1125 10.894 6.068 19.077 2.1921 -1.2649 2.1972 +37076POPC P 1126 10.636 6.004 19.164 -0.0545 0.0524 -0.0893 +37076POPC O13 1127 10.695 6.122 19.233 0.1760 -0.4359 0.5540 +37076POPC O14 1128 10.537 5.923 19.240 0.4030 -0.4559 0.0109 +37076POPC O12 1129 10.757 5.912 19.130 -0.2705 -0.3580 -0.1062 +37076POPC O11 1130 10.572 6.042 19.029 -0.1068 0.0323 -0.0947 +37076POPC C1 1131 10.525 5.940 18.940 0.1281 0.0745 -0.3675 +37076POPC HA 1132 10.457 5.867 18.990 2.2908 -1.5388 0.3558 +37076POPC HB 1133 10.607 5.872 18.910 -2.4920 -2.7619 -1.6525 +37076POPC C2 1134 10.465 6.000 18.809 0.4119 -0.6460 0.1134 +37076POPC HS 1135 10.466 5.914 18.739 -0.7755 -1.8799 1.5310 +37076POPC O21 1136 10.543 6.114 18.767 0.3702 -0.4608 0.2247 +37076POPC C21 1137 10.652 6.088 18.703 1.0789 0.3575 0.7578 +37076POPC O22 1138 10.701 5.980 18.685 0.3139 0.3237 -0.5924 +37076POPC C22 1139 10.694 6.223 18.638 -0.3165 -0.4427 0.7409 +37076POPC H2R 1140 10.639 6.302 18.694 0.7363 2.4049 -1.9693 +37076POPC H2S 1141 10.669 6.221 18.530 1.4371 3.2453 0.1076 +37076POPC C3 1142 10.315 6.031 18.818 0.0217 0.6326 -0.2344 +37076POPC HX 1143 10.302 6.121 18.882 0.2535 0.5281 -0.0378 +37076POPC HY 1144 10.260 5.945 18.860 -0.6087 0.0071 -2.2321 +37076POPC O31 1145 10.285 6.059 18.678 0.9005 0.4057 -0.0753 +37076POPC C31 1146 10.171 6.133 18.669 0.5005 -0.0589 0.9691 +37076POPC O32 1147 10.088 6.149 18.757 -1.0607 -0.0961 0.7667 +37076POPC C32 1148 10.160 6.189 18.526 -0.1168 0.7523 0.5500 +37076POPC H2X 1149 10.267 6.206 18.501 0.6601 -1.9925 1.5947 +37076POPC H2Y 1150 10.106 6.286 18.527 0.4518 1.0754 1.5007 +37076POPC C23 1151 10.846 6.235 18.647 0.4917 0.1154 -0.6741 +37076POPC H3R 1152 10.882 6.196 18.745 2.7280 0.0458 -1.4703 +37076POPC H3S 1153 10.867 6.344 18.647 0.8065 0.0926 1.2491 +37076POPC C24 1154 10.931 6.173 18.537 0.5684 -0.1017 -0.6112 +37076POPC H4R 1155 10.891 6.074 18.509 0.8241 -0.4041 0.0856 +37076POPC H4S 1156 11.040 6.167 18.554 0.1805 0.0159 2.4409 +37076POPC C25 1157 10.915 6.261 18.408 -0.2141 0.1927 -0.1085 +37076POPC H5R 1158 11.001 6.331 18.404 -0.0230 0.0990 1.5265 +37076POPC H5S 1159 10.827 6.327 18.418 0.9738 1.5689 1.9936 +37076POPC C26 1160 10.911 6.180 18.278 -0.9749 -0.2723 -0.5846 +37076POPC H6R 1161 10.880 6.251 18.199 1.1916 1.3205 -0.0823 +37076POPC H6S 1162 10.837 6.097 18.286 -0.9397 -0.1995 0.6943 +37076POPC C27 1163 11.052 6.113 18.242 0.3740 -1.0336 0.3869 +37076POPC H7R 1164 11.079 6.055 18.333 -1.8650 -1.6869 0.7105 +37076POPC H7S 1165 11.119 6.199 18.223 -0.0294 -1.1167 -1.6365 +37076POPC C28 1166 11.044 6.022 18.115 -0.3719 -1.0068 -0.1148 +37076POPC H8R 1167 11.137 6.001 18.059 -1.6914 -2.4934 -1.8832 +37076POPC H8S 1168 10.981 6.078 18.041 0.8897 -0.4915 -0.8267 +37076POPC C29 1169 10.981 5.891 18.153 0.3847 0.3587 0.2418 +37076POPC H91 1170 11.007 5.842 18.248 -1.2543 -0.0575 0.5161 +37076POPC C210 1171 10.893 5.820 18.085 -0.3419 0.4357 -0.6494 +37076POPC H101 1172 10.858 5.721 18.117 -0.2709 0.3363 -0.8702 +37076POPC C211 1173 10.847 5.859 17.950 0.0556 0.3167 -0.1567 +37076POPC H11R 1174 10.921 5.925 17.900 0.9208 -0.6371 -0.1666 +37076POPC H11S 1175 10.746 5.905 17.955 -1.6646 -3.2607 0.8361 +37076POPC C212 1176 10.827 5.744 17.859 -0.5030 0.1687 -0.8429 +37076POPC H12R 1177 10.769 5.663 17.908 0.3194 -0.0351 -0.1886 +37076POPC H12S 1178 10.932 5.713 17.841 -0.4352 0.0798 -0.3190 +37076POPC C213 1179 10.764 5.782 17.732 0.8610 -0.0952 0.2894 +37076POPC H13R 1180 10.664 5.819 17.764 1.0750 -1.5558 2.9090 +37076POPC H13S 1181 10.745 5.694 17.667 -0.2250 0.7950 -0.6574 +37076POPC C214 1182 10.836 5.894 17.644 -0.1296 0.7238 -0.1210 +37076POPC H14R 1183 10.846 5.984 17.708 -0.1764 0.6218 0.0304 +37076POPC H14S 1184 10.777 5.919 17.554 -2.1143 0.0940 0.9483 +37076POPC C215 1185 10.974 5.850 17.588 -0.1359 0.2184 -0.7661 +37076POPC H15R 1186 10.973 5.755 17.530 0.7618 -0.4737 0.3224 +37076POPC H15S 1187 11.046 5.842 17.672 -2.2230 -2.5300 0.9064 +37076POPC C216 1188 11.030 5.961 17.497 0.3945 -0.2650 0.3878 +37076POPC H16R 1189 11.052 6.047 17.564 0.5155 1.0835 -1.3084 +37076POPC H16S 1190 10.956 6.000 17.423 2.3380 1.1918 -0.8860 +37076POPC C217 1191 11.160 5.938 17.426 -0.1239 -0.0860 -0.8994 +37076POPC H17R 1192 11.181 6.033 17.371 -2.3437 0.1175 -1.4787 +37076POPC H17S 1193 11.148 5.853 17.356 0.4375 -0.3521 -0.6776 +37076POPC C218 1194 11.280 5.923 17.517 -0.2922 -0.1449 -0.5262 +37076POPC H18R 1195 11.291 5.817 17.546 -0.4831 0.7068 3.1938 +37076POPC H18S 1196 11.275 5.997 17.600 -1.0380 -0.8306 0.0479 +37076POPC H18T 1197 11.377 5.950 17.471 0.2705 1.3480 1.4135 +37076POPC C33 1198 10.098 6.090 18.418 0.6810 -0.6190 -0.3187 +37076POPC H3X 1199 9.989 6.083 18.436 0.3432 1.4446 -1.2912 +37076POPC H3Y 1200 10.155 5.997 18.443 0.1875 -0.7125 0.5113 +37076POPC C34 1201 10.122 6.134 18.274 0.1764 -1.0830 0.1924 +37076POPC H4X 1202 10.227 6.168 18.263 -0.4091 0.5060 -0.8085 +37076POPC H4Y 1203 10.072 6.232 18.259 1.3847 -0.1857 1.6641 +37076POPC C35 1204 10.078 6.028 18.173 0.2967 0.3297 0.1119 +37076POPC H5X 1205 9.969 6.030 18.192 0.4609 0.4897 1.1019 +37076POPC H5Y 1206 10.129 5.934 18.204 -0.2127 -0.6383 -1.8130 +37076POPC C36 1207 10.110 6.054 18.027 0.5356 0.7316 0.2851 +37076POPC H6X 1208 10.219 6.073 18.018 0.9552 -2.1616 -2.0713 +37076POPC H6Y 1209 10.050 6.143 17.998 -0.1345 0.3239 0.3927 +37076POPC C37 1210 10.063 5.940 17.935 -0.2453 0.4192 0.1757 +37076POPC H7X 1211 9.952 5.939 17.942 -0.4020 2.8781 -1.0239 +37076POPC H7Y 1212 10.106 5.846 17.974 -1.2725 -0.5371 -0.9051 +37076POPC C38 1213 10.103 5.954 17.793 0.1482 -0.3813 -0.0894 +37076POPC H8X 1214 10.213 5.969 17.795 -0.1350 2.1720 0.9701 +37076POPC H8Y 1215 10.069 6.047 17.744 0.9986 -0.2176 -0.3838 +37076POPC C39 1216 10.052 5.835 17.709 -0.3041 -0.4835 -0.1275 +37076POPC H9X 1217 10.064 5.736 17.759 -0.1264 -0.3307 0.1306 +37076POPC H9Y 1218 10.103 5.834 17.610 0.6244 1.3625 0.2884 +37076POPC C310 1219 9.902 5.848 17.678 0.7263 -0.0067 -0.3141 +37076POPC H10X 1220 9.872 5.941 17.626 0.4818 0.4180 0.5619 +37076POPC H10Y 1221 9.843 5.854 17.773 0.1120 -0.9831 -0.6243 +37076POPC C311 1222 9.833 5.735 17.594 -0.6850 -0.9448 0.1024 +37076POPC H11X 1223 9.725 5.728 17.621 -1.5288 -0.6731 -2.8364 +37076POPC H11Y 1224 9.886 5.638 17.604 1.9789 0.4427 0.1987 +37076POPC C312 1225 9.846 5.781 17.446 -0.3222 0.6997 -0.0172 +37076POPC H12X 1226 9.952 5.776 17.414 0.1730 1.5139 1.3872 +37076POPC H12Y 1227 9.819 5.888 17.435 -1.4623 0.2979 -1.2743 +37076POPC C313 1228 9.770 5.680 17.360 -0.0448 0.0391 -0.0882 +37076POPC H13X 1229 9.660 5.681 17.377 -0.3904 -1.5562 -1.9056 +37076POPC H13Y 1230 9.803 5.581 17.398 -0.1938 1.0617 3.0558 +37076POPC C314 1231 9.805 5.708 17.212 0.2440 0.0054 -0.1323 +37076POPC H14X 1232 9.913 5.705 17.187 0.0543 -0.3106 -0.9422 +37076POPC H14Y 1233 9.770 5.811 17.190 0.6909 0.1974 0.0408 +37076POPC C315 1234 9.740 5.594 17.119 -0.6623 -0.4595 -0.0767 +37076POPC H15X 1235 9.629 5.608 17.114 -1.1003 -2.0822 3.0760 +37076POPC H15Y 1236 9.759 5.496 17.166 1.8608 1.0630 2.3682 +37076POPC C316 1237 9.812 5.596 16.976 0.0153 0.7938 -0.6611 +37076POPC H16X 1238 9.779 5.690 16.928 -0.9032 0.0042 -1.6370 +37076POPC H16Y 1239 9.770 5.506 16.925 0.8056 0.1278 -0.1613 +37076POPC H16Z 1240 9.923 5.598 16.987 -0.0038 0.3876 -0.3682 +37077POPC N 1241 2.164 4.271 19.319 0.8356 0.0434 0.1698 +37077POPC C12 1242 2.285 4.262 19.417 1.0280 -0.2060 0.0884 +37077POPC H12A 1243 2.280 4.174 19.478 3.9120 -0.5624 -0.0272 +37077POPC H12B 1244 2.275 4.346 19.485 0.1374 0.4387 -0.8081 +37077POPC C13 1245 2.141 4.142 19.243 -0.8346 -0.4996 0.3336 +37077POPC H13A 1246 2.220 4.135 19.169 -1.2568 0.5616 -0.2346 +37077POPC H13B 1247 2.152 4.050 19.299 0.3345 0.1495 1.2307 +37077POPC H13C 1248 2.050 4.151 19.186 -0.6379 -0.6041 -0.0025 +37077POPC C14 1249 2.048 4.287 19.415 0.6436 0.5854 0.1090 +37077POPC H14A 1250 2.052 4.391 19.446 0.6267 0.7188 -0.3257 +37077POPC H14B 1251 1.957 4.275 19.358 -0.7068 -0.3632 2.3199 +37077POPC H14C 1252 2.036 4.221 19.500 0.7546 1.4286 0.8010 +37077POPC C15 1253 2.180 4.392 19.228 -0.1841 -1.0669 0.2112 +37077POPC H15A 1254 2.282 4.392 19.194 -0.5602 -1.8614 -1.0043 +37077POPC H15B 1255 2.176 4.483 19.285 1.1934 -1.5338 1.1054 +37077POPC H15C 1256 2.112 4.387 19.143 -0.2174 -0.8361 0.2256 +37077POPC C11 1257 2.427 4.264 19.355 -0.4974 -0.6330 -0.7652 +37077POPC H11A 1258 2.451 4.175 19.292 0.7823 -0.4657 -0.5437 +37077POPC H11B 1259 2.495 4.250 19.442 -0.4984 -0.6127 -0.7618 +37077POPC P 1260 2.580 4.413 19.205 -0.2302 0.3142 -0.0795 +37077POPC O13 1261 2.694 4.332 19.267 0.6195 -0.1347 -0.8608 +37077POPC O14 1262 2.590 4.558 19.198 -0.1277 0.6670 0.4737 +37077POPC O12 1263 2.448 4.387 19.288 0.1442 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0.0494 0.2746 +37077POPC H12Y 1361 2.972 5.476 17.732 0.1250 1.0387 2.2830 +37077POPC C313 1362 2.918 5.272 17.682 -0.1049 1.3184 1.1642 +37077POPC H13X 1363 2.926 5.166 17.716 -0.6142 0.5514 -0.9615 +37077POPC H13Y 1364 2.983 5.260 17.592 -1.3774 -1.8776 0.5530 +37077POPC C314 1365 2.780 5.290 17.639 -0.1911 -0.0023 -0.1463 +37077POPC H14X 1366 2.764 5.395 17.606 -3.5802 -0.1896 0.5750 +37077POPC H14Y 1367 2.726 5.275 17.735 -0.6700 0.5516 -0.3228 +37077POPC C315 1368 2.724 5.199 17.529 -0.7487 -0.1999 -0.3587 +37077POPC H15X 1369 2.744 5.096 17.565 -0.3184 -0.5558 -1.5510 +37077POPC H15Y 1370 2.782 5.218 17.436 2.8043 -0.7099 1.5849 +37077POPC C316 1371 2.577 5.216 17.500 0.2477 -0.3253 0.2350 +37077POPC H16X 1372 2.532 5.171 17.591 2.0084 0.2850 1.4607 +37077POPC H16Y 1373 2.548 5.163 17.407 -0.8861 4.0334 -2.1602 +37077POPC H16Z 1374 2.551 5.324 17.498 -0.5882 -0.5284 -1.1003 +37078POPC N 1375 0.298 6.001 19.423 0.0307 -0.7276 0.7135 +37078POPC C12 1376 0.316 6.016 19.271 -0.1546 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0.796 6.300 18.208 -0.2589 0.3375 0.3610 +37078POPC H5R 1426 0.768 6.400 18.168 -3.2603 0.1835 1.8419 +37078POPC H5S 1427 0.700 6.249 18.229 -0.2847 -0.2444 -1.0534 +37078POPC C26 1428 0.884 6.217 18.113 -0.5478 0.1056 0.5678 +37078POPC H6R 1429 0.939 6.129 18.154 -1.7448 -1.1723 -0.4715 +37078POPC H6S 1430 0.962 6.290 18.082 -0.2597 -1.0949 -1.7647 +37078POPC C27 1431 0.808 6.180 17.982 -0.2504 1.3848 -1.4266 +37078POPC H7R 1432 0.713 6.238 17.988 -0.2790 1.1745 1.2433 +37078POPC H7S 1433 0.787 6.072 17.968 -0.3161 0.9843 1.2426 +37078POPC C28 1434 0.888 6.230 17.872 -0.1814 0.4939 -0.3519 +37078POPC H8R 1435 0.969 6.156 17.854 1.3831 1.7799 1.0945 +37078POPC H8S 1436 0.931 6.328 17.901 1.5722 -1.1587 3.2889 +37078POPC C29 1437 0.798 6.256 17.751 -0.1119 0.3293 0.1020 +37078POPC H91 1438 0.713 6.319 17.781 1.6580 2.2040 1.4941 +37078POPC C210 1439 0.811 6.214 17.626 0.7594 0.3642 0.7302 +37078POPC H101 1440 0.738 6.236 17.548 0.2655 -0.7353 0.8662 +37078POPC C211 1441 0.918 6.116 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0.6001 -0.4681 0.6200 +37078POPC H5Y 1474 0.501 5.808 18.195 -0.9492 -3.2439 -1.9265 +37078POPC C36 1475 0.655 5.723 18.062 -0.0221 0.3671 0.0839 +37078POPC H6X 1476 0.729 5.643 18.083 0.5422 0.4976 -1.2758 +37078POPC H6Y 1477 0.704 5.805 18.005 -0.5239 -0.3787 -1.4781 +37078POPC C37 1478 0.542 5.658 17.980 0.0591 -0.0797 0.2437 +37078POPC H7X 1479 0.460 5.733 17.984 -0.0330 -0.2016 0.6694 +37078POPC H7Y 1480 0.503 5.567 18.030 -0.3158 -0.2555 -0.3526 +37078POPC C38 1481 0.594 5.632 17.839 -0.5747 0.0180 -0.1065 +37078POPC H8X 1482 0.679 5.561 17.846 -0.2106 0.4583 -0.0423 +37078POPC H8Y 1483 0.641 5.731 17.820 -1.0843 -0.0729 -2.0980 +37078POPC C39 1484 0.482 5.589 17.744 -0.3644 0.2803 -0.1523 +37078POPC H9X 1485 0.413 5.517 17.793 0.4408 0.6709 1.6291 +37078POPC H9Y 1486 0.527 5.524 17.666 -3.7144 -1.2051 -1.0307 +37078POPC C310 1487 0.398 5.711 17.688 0.1043 -0.2725 -0.4107 +37078POPC H10X 1488 0.477 5.782 17.656 0.0316 0.3585 0.7594 +37078POPC H10Y 1489 0.342 5.756 17.773 0.8269 2.1179 -1.1292 +37078POPC C311 1490 0.294 5.668 17.577 -0.0446 -0.2954 -0.2252 +37078POPC H11X 1491 0.234 5.582 17.614 1.7632 -1.5606 -0.1337 +37078POPC H11Y 1492 0.349 5.619 17.494 -0.6064 -1.0487 -0.1670 +37078POPC C312 1493 0.198 5.777 17.525 -0.4209 0.6141 -0.0839 +37078POPC H12X 1494 0.124 5.734 17.454 -0.0781 0.0724 -0.1181 +37078POPC H12Y 1495 0.261 5.850 17.470 0.3759 1.7815 2.2477 +37078POPC C313 1496 0.112 5.849 17.629 0.2873 0.3731 0.6184 +37078POPC H13X 1497 0.174 5.888 17.713 -1.7898 3.5245 0.8499 +37078POPC H13Y 1498 0.034 5.779 17.664 -0.2694 -0.5390 -2.1808 +37078POPC C314 1499 0.047 5.977 17.575 0.0128 0.6828 -0.2600 +37078POPC H14X 1500 0.026 5.949 17.470 -1.3459 2.3815 -0.4873 +37078POPC H14Y 1501 0.117 6.064 17.574 0.9513 -0.0523 0.0633 +37078POPC C315 1502 -0.078 6.025 17.653 -0.7558 0.4436 -0.3215 +37078POPC H15X 1503 -0.056 6.033 17.761 -2.4228 -0.9139 0.1699 +37078POPC H15Y 1504 -0.153 5.945 17.633 0.4802 -0.4021 -1.8602 +37078POPC C316 1505 -0.134 6.169 17.616 0.0124 -0.3710 0.1860 +37078POPC H16X 1506 -0.223 6.187 17.679 1.2177 -0.4718 1.9865 +37078POPC H16Y 1507 -0.165 6.178 17.510 0.9660 1.8661 0.0382 +37078POPC H16Z 1508 -0.056 6.244 17.641 -0.8407 -0.4743 3.6385 +37079POPC N 1509 11.112 7.986 19.789 -0.1724 0.5967 -0.0508 +37079POPC C12 1510 11.060 7.901 19.674 -0.0430 0.9926 0.1936 +37079POPC H12A 1511 10.974 7.952 19.632 -0.4273 -0.9773 -1.5580 +37079POPC H12B 1512 11.020 7.813 19.721 0.9418 1.0197 1.1349 +37079POPC C13 1513 11.010 7.997 19.894 -0.5729 0.0119 0.3801 +37079POPC H13A 1514 10.910 8.010 19.854 0.4278 1.6366 -1.7902 +37079POPC H13B 1515 11.012 7.909 19.956 -0.4204 0.9811 1.7775 +37079POPC H13C 1516 11.035 8.080 19.957 1.0753 1.0494 -1.5165 +37079POPC C14 1517 11.238 7.929 19.843 0.0987 0.3752 -0.7127 +37079POPC H14A 1518 11.279 8.000 19.914 -3.9947 2.3797 -0.0381 +37079POPC H14B 1519 11.228 7.836 19.896 -1.8600 -0.0918 -1.8061 +37079POPC H14C 1520 11.309 7.905 19.765 0.0903 1.1574 -0.9791 +37079POPC C15 1521 11.143 8.121 19.735 0.0810 0.1496 0.5402 +37079POPC H15A 1522 11.207 8.113 19.648 2.9586 -3.2425 2.6661 +37079POPC H15B 1523 11.204 8.177 19.804 0.4961 -0.1530 0.4240 +37079POPC H15C 1524 11.056 8.177 19.703 0.3050 0.8018 1.0483 +37079POPC C11 1525 11.155 7.859 19.553 -0.1760 -0.1926 0.6151 +37079POPC H11A 1526 11.193 7.951 19.503 -1.8406 0.4139 0.3909 +37079POPC H11B 1527 11.088 7.813 19.477 2.4266 -0.1518 -1.8702 +37079POPC P 1528 11.219 7.619 19.602 -0.0458 0.0871 -0.2348 +37079POPC O13 1529 11.090 7.607 19.672 -0.6220 -0.1010 0.1683 +37079POPC O14 1530 11.336 7.546 19.661 0.4514 0.1544 0.4798 +37079POPC O12 1531 11.264 7.774 19.595 -0.3455 -0.1631 -0.1402 +37079POPC O11 1532 11.194 7.572 19.456 -0.5726 0.2517 0.2339 +37079POPC C1 1533 11.249 7.622 19.335 0.1667 0.0533 -0.0051 +37079POPC HA 1534 11.356 7.595 19.325 -0.0408 -0.8947 0.1802 +37079POPC HB 1535 11.253 7.733 19.336 2.4246 0.0177 0.2338 +37079POPC C2 1536 11.171 7.569 19.216 0.0279 -0.9050 0.3528 +37079POPC HS 1537 11.213 7.626 19.130 1.3841 -0.2005 1.4314 +37079POPC O21 1538 11.025 7.595 19.228 -0.1779 0.1093 -0.3616 +37079POPC C21 1539 10.986 7.719 19.203 0.1669 0.2316 -0.2969 +37079POPC O22 1540 11.055 7.812 19.177 0.0005 0.0335 0.1110 +37079POPC C22 1541 10.835 7.725 19.186 -0.0712 -0.5698 0.5821 +37079POPC H2R 1542 10.804 7.828 19.162 0.8471 -0.5377 -0.5683 +37079POPC H2S 1543 10.794 7.701 19.287 0.1332 -0.4663 0.6897 +37079POPC C3 1544 11.209 7.425 19.181 0.4415 -0.2229 0.7455 +37079POPC HX 1545 11.157 7.363 19.257 0.8245 -1.2410 0.1884 +37079POPC HY 1546 11.319 7.415 19.195 0.7809 -1.0215 -1.8768 +37079POPC O31 1547 11.162 7.379 19.046 -0.2856 -0.2806 0.0606 +37079POPC C31 1548 11.218 7.435 18.938 0.1246 -0.5070 0.1006 +37079POPC O32 1549 11.318 7.500 18.940 -0.4841 0.5007 0.2737 +37079POPC C32 1550 11.152 7.394 18.812 -0.1671 0.0789 -0.4165 +37079POPC H2X 1551 11.042 7.393 18.828 -0.7450 0.1289 -3.7441 +37079POPC H2Y 1552 11.179 7.288 18.794 -0.0039 0.2731 -1.3366 +37079POPC C23 1553 10.780 7.619 19.085 -0.4528 -0.3204 0.4412 +37079POPC H3R 1554 10.669 7.624 19.073 -0.3340 -0.6111 -0.9548 +37079POPC H3S 1555 10.804 7.519 19.125 -1.6768 -0.6991 0.2756 +37079POPC C24 1556 10.836 7.639 18.943 -0.0859 0.6313 -0.2617 +37079POPC H4R 1557 10.930 7.579 18.933 -0.1572 0.2451 1.1820 +37079POPC H4S 1558 10.876 7.742 18.935 -0.7054 0.8097 -1.1539 +37079POPC C25 1559 10.730 7.606 18.838 0.1847 -0.2899 0.0524 +37079POPC H5R 1560 10.650 7.683 18.845 1.2217 1.0264 -1.6726 +37079POPC H5S 1561 10.689 7.503 18.844 -0.5956 -0.0035 -0.2362 +37079POPC C26 1562 10.785 7.630 18.689 0.1628 0.3423 -0.3772 +37079POPC H6R 1563 10.874 7.563 18.678 -1.1661 -1.5828 0.0326 +37079POPC H6S 1564 10.838 7.727 18.688 1.5152 -0.3109 1.6608 +37079POPC C27 1565 10.673 7.613 18.582 -0.6032 -0.3622 0.0957 +37079POPC H7R 1566 10.692 7.658 18.482 -2.1334 -1.0709 -0.5467 +37079POPC H7S 1567 10.590 7.685 18.599 0.3692 0.7519 0.3121 +37079POPC C28 1568 10.613 7.472 18.560 -0.0270 0.2254 0.2646 +37079POPC H8R 1569 10.533 7.479 18.483 0.2131 -1.8473 -0.2557 +37079POPC H8S 1570 10.552 7.444 18.648 -2.6299 -0.2375 -1.5529 +37079POPC C29 1571 10.716 7.363 18.533 -0.4198 -0.4442 0.0113 +37079POPC H91 1572 10.788 7.343 18.614 0.4731 -0.6134 -0.8192 +37079POPC C210 1573 10.728 7.301 18.411 -0.3521 0.0780 0.3747 +37079POPC H101 1574 10.800 7.218 18.409 -1.3171 -0.8722 2.1057 +37079POPC C211 1575 10.654 7.310 18.287 -0.0287 0.1996 -0.2466 +37079POPC H11R 1576 10.579 7.392 18.294 -0.8302 -0.3209 -2.2336 +37079POPC H11S 1577 10.603 7.217 18.256 -0.9256 0.6758 -0.2246 +37079POPC C212 1578 10.743 7.345 18.174 0.2707 0.8111 0.0343 +37079POPC H12R 1579 10.814 7.426 18.200 -0.1821 0.3610 2.9821 +37079POPC H12S 1580 10.677 7.382 18.092 -0.5369 0.2366 0.4132 +37079POPC C213 1581 10.837 7.232 18.119 -0.3233 -0.2955 -0.7195 +37079POPC H13R 1582 10.895 7.179 18.197 0.6737 1.0689 -0.5161 +37079POPC H13S 1583 10.903 7.282 18.046 -2.7581 -0.1600 -3.0091 +37079POPC C214 1584 10.763 7.130 18.034 0.5345 -0.1984 0.3852 +37079POPC H14R 1585 10.700 7.186 17.961 1.0984 -0.0399 0.0135 +37079POPC H14S 1586 10.696 7.071 18.100 1.4590 -3.5472 -1.4237 +37079POPC C215 1587 10.863 7.040 17.965 -0.2357 -0.3351 0.4488 +37079POPC H15R 1588 10.941 7.017 18.040 -0.8287 0.1831 1.2413 +37079POPC H15S 1589 10.920 7.097 17.888 -1.6500 -0.8503 -1.0460 +37079POPC C216 1590 10.798 6.909 17.910 -0.1633 -0.5603 -0.8021 +37079POPC H16R 1591 10.871 6.859 17.844 -1.6988 -0.2856 -2.8141 +37079POPC H16S 1592 10.705 6.925 17.851 -0.1363 -1.5879 -1.1395 +37079POPC C217 1593 10.764 6.811 18.016 -0.3604 0.3440 -0.5225 +37079POPC H17R 1594 10.711 6.869 18.095 -0.7831 -1.4367 0.5625 +37079POPC H17S 1595 10.857 6.774 18.063 -0.5942 1.3024 0.7380 +37079POPC C218 1596 10.671 6.700 17.968 0.2863 0.0503 0.2750 +37079POPC H18R 1597 10.705 6.653 17.873 -0.4688 -0.2518 0.1465 +37079POPC H18S 1598 10.575 6.744 17.936 -0.6692 -2.3666 -0.4003 +37079POPC H18T 1599 10.643 6.623 18.043 0.7722 -0.9142 -0.5024 +37079POPC C33 1600 11.195 7.481 18.696 -0.1196 -0.2788 -0.4041 +37079POPC H3X 1601 11.306 7.479 18.691 -0.1590 -0.5296 -1.4691 +37079POPC H3Y 1602 11.164 7.586 18.713 -0.1641 -0.4374 0.5803 +37079POPC C34 1603 11.141 7.423 18.561 -0.2615 -0.0589 1.0118 +37079POPC H4X 1604 11.103 7.505 18.496 0.0685 0.2119 1.1544 +37079POPC H4Y 1605 11.047 7.367 18.579 0.0840 -0.8079 0.5215 +37079POPC C35 1606 11.243 7.338 18.471 0.4224 0.2109 0.5919 +37079POPC H5X 1607 11.294 7.269 18.542 -0.7547 1.5165 2.7910 +37079POPC H5Y 1608 11.313 7.416 18.435 -0.8001 1.3148 0.5534 +37079POPC C36 1609 11.167 7.256 18.373 0.1377 0.7929 -0.4058 +37079POPC H6X 1610 11.152 7.305 18.274 0.3251 -0.0452 -0.8657 +37079POPC H6Y 1611 11.066 7.222 18.403 0.7377 -1.5033 -0.8174 +37079POPC C37 1612 11.253 7.134 18.338 -0.1304 0.0920 -0.5308 +37079POPC H7X 1613 11.262 7.064 18.424 -0.9426 0.9906 0.3148 +37079POPC H7Y 1614 11.351 7.172 18.304 -0.6087 1.0113 -0.9291 +37079POPC C38 1615 11.176 7.057 18.235 -0.4997 0.4411 0.2579 +37079POPC H8X 1616 11.163 7.107 18.137 2.2331 0.5280 -0.1315 +37079POPC H8Y 1617 11.073 7.035 18.272 -0.6926 -1.0971 -1.0698 +37079POPC C39 1618 11.239 6.910 18.218 0.3022 0.3207 0.4723 +37079POPC H9X 1619 11.260 6.871 18.319 -0.3609 1.0993 0.9275 +37079POPC H9Y 1620 11.334 6.915 18.159 -0.2736 -0.1572 -0.5166 +37079POPC C310 1621 11.133 6.812 18.149 0.1137 -0.2419 -0.1548 +37079POPC H10X 1622 11.144 6.826 18.040 -0.4006 -1.9995 -0.4698 +37079POPC H10Y 1623 11.025 6.830 18.173 -0.1039 1.6946 -2.2662 +37079POPC C311 1624 11.162 6.670 18.183 -0.3221 -0.5237 -0.1614 +37079POPC H11X 1625 11.178 6.668 18.293 0.2064 0.1885 -0.2160 +37079POPC H11Y 1626 11.262 6.642 18.143 0.5971 -0.5753 2.0357 +37079POPC C312 1627 11.051 6.564 18.151 0.3725 0.3437 -0.0055 +37079POPC H12X 1628 10.953 6.613 18.170 0.3175 -0.8075 3.2049 +37079POPC H12Y 1629 11.059 6.473 18.214 -1.5007 -1.7063 -2.5306 +37079POPC C313 1630 11.039 6.522 18.001 -0.5265 -0.3666 -0.0020 +37079POPC H13X 1631 11.095 6.594 17.937 2.1133 -2.0896 0.1947 +37079POPC H13Y 1632 10.931 6.522 17.978 -0.1283 -2.0771 -2.1984 +37079POPC C314 1633 11.103 6.384 17.983 0.5171 -0.5139 -0.6545 +37079POPC H14X 1634 11.029 6.313 18.026 -2.0571 1.0224 -2.2153 +37079POPC H14Y 1635 11.200 6.376 18.035 -0.4818 -2.2952 1.0662 +37079POPC C315 1636 11.129 6.357 17.838 -0.4021 0.2727 -0.4386 +37079POPC H15X 1637 11.214 6.423 17.811 -0.5680 1.0172 0.7663 +37079POPC H15Y 1638 11.034 6.381 17.785 -0.7075 1.1185 0.4693 +37079POPC C316 1639 11.172 6.217 17.808 -0.6534 0.1169 -0.1598 +37079POPC H16X 1640 11.264 6.201 17.868 -1.4029 -1.5889 0.5936 +37079POPC H16Y 1641 11.190 6.201 17.700 -0.3809 2.5432 -0.5215 +37079POPC H16Z 1642 11.089 6.147 17.830 -1.1249 1.3906 2.5432 +37080POPC N 1643 0.937 4.520 19.252 -0.8079 -0.5215 -0.6374 +37080POPC C12 1644 1.014 4.619 19.163 0.3123 -0.4511 0.6710 +37080POPC H12A 1645 1.055 4.567 19.078 -1.2847 0.1705 -0.5132 +37080POPC H12B 1646 1.096 4.659 19.221 -0.0520 0.1156 0.8117 +37080POPC C13 1647 0.815 4.464 19.189 0.1467 -0.6382 0.8996 +37080POPC H13A 1648 0.749 4.415 19.260 -0.5984 2.5257 2.5633 +37080POPC H13B 1649 0.754 4.542 19.148 1.2578 -0.5460 -0.6396 +37080POPC H13C 1650 0.843 4.400 19.107 -1.5522 -1.4318 0.8956 +37080POPC C14 1651 1.034 4.406 19.275 0.9092 -0.4569 -0.5256 +37080POPC H14A 1652 0.988 4.335 19.341 -0.2940 -0.5720 -1.4545 +37080POPC H14B 1653 1.068 4.352 19.188 3.0492 -0.0499 -0.0128 +37080POPC H14C 1654 1.121 4.439 19.331 -0.1222 1.0579 0.2741 +37080POPC C15 1655 0.906 4.585 19.380 0.2938 -0.1981 0.0852 +37080POPC H15A 1656 0.834 4.664 19.363 1.6146 1.4823 1.8702 +37080POPC H15B 1657 0.991 4.631 19.427 -0.7653 0.6707 1.2314 +37080POPC H15C 1658 0.854 4.513 19.442 1.6454 -1.5856 -0.3140 +37080POPC C11 1659 0.946 4.751 19.114 0.4073 0.4521 -0.1356 +37080POPC H11A 1660 0.845 4.735 19.070 0.4446 1.0797 -0.4710 +37080POPC H11B 1661 1.004 4.781 19.024 -1.0698 -3.5491 -2.6743 +37080POPC P 1662 1.086 4.922 19.263 -0.0495 -0.2592 0.4558 +37080POPC O13 1663 1.190 4.824 19.290 0.4962 0.4071 0.0788 +37080POPC O14 1664 1.047 5.009 19.374 -0.4690 -0.0394 0.5923 +37080POPC O12 1665 0.946 4.839 19.226 -0.0554 -0.5729 0.0206 +37080POPC O11 1666 1.115 5.008 19.134 0.5627 -0.1421 0.2440 +37080POPC C1 1667 1.016 5.084 19.073 0.1140 -0.0289 -0.4639 +37080POPC HA 1668 1.019 5.192 19.102 0.9392 -0.5290 1.4600 +37080POPC HB 1669 0.917 5.054 19.114 0.7430 -2.2135 -0.4331 +37080POPC C2 1670 1.004 5.069 18.916 -0.0948 0.2083 0.1973 +37080POPC HS 1671 0.959 5.165 18.882 1.3857 1.1031 0.6570 +37080POPC O21 1672 0.928 4.954 18.891 -0.5311 0.0086 0.5496 +37080POPC C21 1673 0.822 4.975 18.819 -0.2851 -0.5220 0.8935 +37080POPC O22 1674 0.769 5.084 18.798 0.2705 -0.1886 -0.8293 +37080POPC C22 1675 0.787 4.840 18.748 0.1836 0.3130 0.2734 +37080POPC H2R 1676 0.734 4.782 18.826 0.6663 0.6012 0.8229 +37080POPC H2S 1677 0.881 4.786 18.724 0.0472 -0.5815 1.6453 +37080POPC C3 1678 1.141 5.067 18.848 -0.5247 0.7642 0.1790 +37080POPC HX 1679 1.204 4.983 18.884 2.3229 2.5127 -0.4538 +37080POPC HY 1680 1.195 5.160 18.876 -0.2613 0.0589 2.1400 +37080POPC O31 1681 1.128 5.045 18.706 -0.0834 0.0051 0.2384 +37080POPC C31 1682 1.094 5.155 18.630 -0.2870 -0.4188 -0.5395 +37080POPC O32 1683 1.066 5.265 18.678 -0.2257 -0.2012 -0.5969 +37080POPC C32 1684 1.104 5.127 18.487 -0.2908 -0.6024 0.3614 +37080POPC H2X 1685 1.096 5.017 18.471 -0.8728 -0.6045 0.6552 +37080POPC H2Y 1686 1.201 5.161 18.444 -1.2216 -0.3503 -1.6150 +37080POPC C23 1687 0.686 4.860 18.630 0.0865 -0.0309 -0.2300 +37080POPC H3R 1688 0.719 4.947 18.570 1.2337 -0.9555 -0.9834 +37080POPC H3S 1689 0.584 4.876 18.672 0.8682 0.8799 1.4418 +37080POPC C24 1690 0.683 4.732 18.538 -0.0857 -0.4482 0.0577 +37080POPC H4R 1691 0.686 4.649 18.612 -0.0354 -0.1735 0.3664 +37080POPC H4S 1692 0.775 4.709 18.481 0.0199 1.0305 -0.3976 +37080POPC C25 1693 0.560 4.712 18.446 -0.0688 0.1341 -0.1366 +37080POPC H5R 1694 0.471 4.741 18.505 0.3004 2.2061 -0.5006 +37080POPC H5S 1695 0.557 4.603 18.429 -0.1152 0.0555 0.3920 +37080POPC C26 1696 0.551 4.797 18.320 -0.0192 -0.4921 0.1488 +37080POPC H6R 1697 0.570 4.903 18.348 0.2725 -1.3421 3.5793 +37080POPC H6S 1698 0.452 4.777 18.276 0.2807 -3.0340 0.4634 +37080POPC C27 1699 0.653 4.768 18.212 0.3350 -0.1078 0.5963 +37080POPC H7R 1700 0.640 4.668 18.164 1.3592 -0.5651 1.2464 +37080POPC H7S 1701 0.756 4.766 18.253 0.1400 0.0651 1.0889 +37080POPC C28 1702 0.658 4.870 18.097 -0.5002 0.0539 -0.0240 +37080POPC H8R 1703 0.754 4.861 18.041 -1.3872 -0.0102 -1.5904 +37080POPC H8S 1704 0.656 4.979 18.120 2.3184 0.4003 -1.0020 +37080POPC C29 1705 0.550 4.843 17.994 -0.1524 0.1355 0.0159 +37080POPC H91 1706 0.449 4.870 18.030 -0.2886 1.8003 -1.4856 +37080POPC C210 1707 0.550 4.778 17.875 -0.7877 -0.0350 -0.2632 +37080POPC H101 1708 0.467 4.769 17.803 1.5113 -0.1328 -3.0936 +37080POPC C211 1709 0.664 4.708 17.806 0.3181 0.1890 0.1037 +37080POPC H11R 1710 0.648 4.598 17.796 0.1748 0.3628 -2.0408 +37080POPC H11S 1711 0.761 4.717 17.859 0.3658 2.1387 -0.2703 +37080POPC C212 1712 0.677 4.758 17.663 -0.1885 -0.5041 -0.1407 +37080POPC H12R 1713 0.689 4.867 17.651 -2.4260 -0.2585 -0.5176 +37080POPC H12S 1714 0.585 4.730 17.608 0.5654 0.1259 -1.7675 +37080POPC C213 1715 0.800 4.690 17.593 -0.5205 -0.8433 -1.0084 +37080POPC H13R 1716 0.808 4.584 17.625 -0.4185 -0.9492 -1.3730 +37080POPC H13S 1717 0.891 4.737 17.636 0.0514 -0.5186 -2.4961 +37080POPC C214 1718 0.816 4.701 17.441 0.3059 0.4880 0.2829 +37080POPC H14R 1719 0.749 4.629 17.388 -0.6816 0.5608 1.3896 +37080POPC H14S 1720 0.922 4.671 17.426 0.8752 1.9269 1.2190 +37080POPC C215 1721 0.780 4.834 17.382 0.0459 0.2109 -0.3848 +37080POPC H15R 1722 0.858 4.909 17.409 1.3763 -1.1324 -0.3792 +37080POPC H15S 1723 0.680 4.875 17.408 -0.0066 -0.5079 0.5805 +37080POPC C216 1724 0.769 4.820 17.230 0.0194 -0.1219 0.1607 +37080POPC H16R 1725 0.677 4.760 17.213 1.3235 -1.6295 -2.0759 +37080POPC H16S 1726 0.858 4.767 17.189 0.2623 0.9300 -0.7212 +37080POPC C217 1727 0.745 4.947 17.161 -0.1765 -0.0659 0.0355 +37080POPC H17R 1728 0.832 5.013 17.179 0.5673 -0.8593 -0.5678 +37080POPC H17S 1729 0.657 5.005 17.197 0.7359 1.5267 -0.2284 +37080POPC C218 1730 0.723 4.934 17.008 -0.4713 -0.2314 0.4546 +37080POPC H18R 1731 0.634 4.868 17.005 -0.3919 -0.4240 1.9453 +37080POPC H18S 1732 0.816 4.890 16.967 0.2061 -0.3069 2.0160 +37080POPC H18T 1733 0.703 5.037 16.972 2.8368 0.1393 -0.6061 +37080POPC C33 1734 0.985 5.194 18.408 0.9704 -0.0432 0.7277 +37080POPC H3X 1735 0.994 5.305 18.414 0.3155 -0.0099 1.2196 +37080POPC H3Y 1736 0.900 5.160 18.471 -0.2935 -0.7746 -1.2688 +37080POPC C34 1737 0.984 5.159 18.255 -0.0001 0.0272 -1.1250 +37080POPC H4X 1738 0.880 5.187 18.230 -1.0401 -1.5812 1.0817 +37080POPC H4Y 1739 0.988 5.048 18.250 -0.4749 -0.0223 -0.4885 +37080POPC C35 1740 1.086 5.241 18.166 0.4750 -0.1639 -0.5734 +37080POPC H5X 1741 1.193 5.220 18.187 0.6654 0.2694 -1.0931 +37080POPC H5Y 1742 1.066 5.345 18.201 1.4034 0.1094 -0.8497 +37080POPC C36 1743 1.064 5.211 18.015 0.9556 -0.4729 -0.2397 +37080POPC H6X 1744 1.059 5.100 18.006 -4.4608 -0.6149 1.0321 +37080POPC H6Y 1745 1.153 5.243 17.959 -0.6968 2.0388 -1.6185 +37080POPC C37 1746 0.939 5.283 17.956 0.1835 0.0640 -0.5812 +37080POPC H7X 1747 0.954 5.392 17.939 0.6172 0.7116 3.0233 +37080POPC H7Y 1748 0.861 5.273 18.035 0.0448 -2.2276 -0.9506 +37080POPC C38 1749 0.886 5.222 17.828 0.7831 -0.3778 0.2049 +37080POPC H8X 1750 0.841 5.122 17.846 1.3342 -0.6633 -0.0130 +37080POPC H8Y 1751 0.972 5.205 17.760 -0.1419 -1.9608 -0.6333 +37080POPC C39 1752 0.778 5.299 17.760 0.0083 -0.0723 -0.3388 +37080POPC H9X 1753 0.812 5.401 17.735 1.4099 -0.7292 -1.2752 +37080POPC H9Y 1754 0.689 5.303 17.826 0.4518 0.2419 0.2471 +37080POPC C310 1755 0.752 5.234 17.627 -0.0312 -0.2123 -0.4097 +37080POPC H10X 1756 0.747 5.125 17.646 0.5774 -0.1706 0.0385 +37080POPC H10Y 1757 0.845 5.254 17.571 -0.1876 0.8809 -0.3129 +37080POPC C311 1758 0.625 5.288 17.558 -0.8644 0.5916 -0.1773 +37080POPC H11X 1759 0.641 5.394 17.531 1.0899 -0.0468 -1.7915 +37080POPC H11Y 1760 0.551 5.278 17.641 -1.8108 0.0703 -1.0609 +37080POPC C312 1761 0.579 5.206 17.436 -0.1311 -0.2469 -0.4652 +37080POPC H12X 1762 0.581 5.098 17.462 -2.1983 0.3622 2.8117 +37080POPC H12Y 1763 0.648 5.214 17.349 1.1842 -4.6493 -0.0761 +37080POPC C313 1764 0.439 5.253 17.395 -0.0457 -0.2092 -0.8481 +37080POPC H13X 1765 0.379 5.278 17.485 1.4298 1.3302 -0.2291 +37080POPC H13Y 1766 0.383 5.167 17.352 0.3713 -0.7589 -0.3120 +37080POPC C314 1767 0.437 5.374 17.295 0.5017 -0.4565 0.3813 +37080POPC H14X 1768 0.483 5.344 17.198 0.4687 0.2361 0.1440 +37080POPC H14Y 1769 0.500 5.451 17.345 0.2981 -0.1401 0.1585 +37080POPC C315 1770 0.298 5.426 17.264 0.1018 -0.0414 0.6299 +37080POPC H15X 1771 0.251 5.457 17.360 0.3358 -1.7410 1.3231 +37080POPC H15Y 1772 0.237 5.352 17.209 1.1982 -0.7061 0.2864 +37080POPC C316 1773 0.306 5.552 17.179 0.1144 -0.3946 -0.1990 +37080POPC H16X 1774 0.321 5.638 17.247 0.5665 -0.5024 -0.1587 +37080POPC H16Y 1775 0.205 5.557 17.132 -0.8264 2.0953 1.8539 +37080POPC H16Z 1776 0.377 5.565 17.094 -0.3282 -0.6610 -0.6158 +37081POPC N 1777 1.363 5.827 19.401 0.6730 -0.2005 -0.8497 +37081POPC C12 1778 1.462 5.790 19.294 0.3396 -0.3943 0.4443 +37081POPC H12A 1779 1.499 5.875 19.239 0.8021 -1.8901 -1.6663 +37081POPC H12B 1780 1.416 5.723 19.223 -1.4431 2.8437 -1.7262 +37081POPC C13 1781 1.252 5.902 19.347 -0.0775 0.4601 -0.4905 +37081POPC H13A 1782 1.283 5.992 19.297 1.4863 -0.2686 -0.9055 +37081POPC H13B 1783 1.184 5.843 19.288 0.3802 0.5889 -1.1561 +37081POPC H13C 1784 1.190 5.933 19.430 -1.2192 -2.4965 -0.1125 +37081POPC C14 1785 1.300 5.701 19.457 0.2851 -0.3530 -0.4606 +37081POPC H14A 1786 1.379 5.644 19.503 0.2331 -1.3770 -1.5830 +37081POPC H14B 1787 1.228 5.727 19.533 -0.3320 -1.7484 -0.5315 +37081POPC H14C 1788 1.251 5.634 19.387 2.0685 -3.1094 0.7448 +37081POPC C15 1789 1.436 5.904 19.512 -0.2032 0.2192 1.1279 +37081POPC H15A 1790 1.477 5.996 19.471 2.3489 -1.6694 -0.9023 +37081POPC H15B 1791 1.517 5.853 19.562 -0.9911 -0.1550 2.0538 +37081POPC H15C 1792 1.366 5.919 19.593 -1.7824 1.8411 -0.4380 +37081POPC C11 1793 1.591 5.712 19.346 -1.1138 -0.2677 0.4189 +37081POPC H11A 1794 1.567 5.605 19.363 -0.6250 -0.5261 -0.4906 +37081POPC H11B 1795 1.635 5.765 19.433 0.1610 -0.0825 -0.3126 +37081POPC P 1796 1.801 5.816 19.214 0.1616 -0.3860 0.9532 +37081POPC O13 1797 1.920 5.798 19.296 -0.1724 0.4507 0.2322 +37081POPC O14 1798 1.742 5.949 19.224 0.0911 0.3700 0.8035 +37081POPC O12 1799 1.688 5.702 19.244 -0.1365 0.0252 -0.6717 +37081POPC O11 1800 1.839 5.796 19.066 0.0076 0.1649 0.1998 +37081POPC C1 1801 1.814 5.677 18.993 0.1200 0.0076 0.1373 +37081POPC HA 1802 1.705 5.657 18.997 -0.0199 0.7263 0.1152 +37081POPC HB 1803 1.869 5.595 19.045 -0.7434 -0.6820 -0.0097 +37081POPC C2 1804 1.870 5.682 18.846 -0.5444 0.3756 -0.8225 +37081POPC HS 1805 1.962 5.743 18.849 -1.1379 1.2722 1.5352 +37081POPC O21 1806 1.760 5.725 18.761 -0.1754 -0.1605 0.2921 +37081POPC C21 1807 1.790 5.807 18.659 -0.1821 0.2903 -0.3256 +37081POPC O22 1808 1.902 5.836 18.627 0.1527 -0.5676 -0.6618 +37081POPC C22 1809 1.675 5.837 18.580 -0.7676 0.0858 -0.7358 +37081POPC H2R 1810 1.639 5.940 18.600 -0.4420 -0.1952 1.6632 +37081POPC H2S 1811 1.591 5.764 18.587 -1.2211 0.6301 -0.3876 +37081POPC C3 1812 1.910 5.543 18.795 -0.2457 0.4069 0.1468 +37081POPC HX 1813 1.820 5.477 18.789 1.1883 -1.5110 -1.7835 +37081POPC HY 1814 1.988 5.499 18.860 1.4849 1.8863 -0.8343 +37081POPC O31 1815 1.950 5.554 18.656 -0.0275 -0.4531 -0.7384 +37081POPC C31 1816 2.083 5.570 18.638 0.1984 -0.1819 -0.2433 +37081POPC O32 1817 2.168 5.575 18.727 -0.2036 -0.2931 -0.2265 +37081POPC C32 1818 2.121 5.565 18.486 0.6273 0.1653 -0.1454 +37081POPC H2X 1819 2.072 5.653 18.439 0.9893 -0.0093 -0.8599 +37081POPC H2Y 1820 2.061 5.476 18.455 -0.8982 1.4516 -1.0515 +37081POPC C23 1821 1.708 5.842 18.429 -0.0809 0.4230 0.2639 +37081POPC H3R 1822 1.751 5.745 18.395 0.6174 1.1437 -0.9826 +37081POPC H3S 1823 1.789 5.916 18.412 -1.8369 2.3687 -0.0580 +37081POPC C24 1824 1.588 5.873 18.348 -0.2911 -0.1063 0.0377 +37081POPC H4R 1825 1.537 5.966 18.383 1.0557 0.7996 -0.3384 +37081POPC H4S 1826 1.516 5.789 18.352 -1.1892 0.6702 0.7412 +37081POPC C25 1827 1.636 5.896 18.204 -0.7535 0.0515 0.0809 +37081POPC H5R 1828 1.709 5.820 18.170 0.4986 0.8405 0.9357 +37081POPC H5S 1829 1.683 5.997 18.196 -1.2403 0.3724 1.0539 +37081POPC C26 1830 1.515 5.895 18.108 0.1966 0.0958 0.6592 +37081POPC H6R 1831 1.549 5.916 18.004 -0.0127 0.6459 0.6969 +37081POPC H6S 1832 1.441 5.970 18.142 -0.5290 0.0343 -0.7321 +37081POPC C27 1833 1.456 5.756 18.082 0.0916 0.3659 0.1783 +37081POPC H7R 1834 1.358 5.771 18.030 0.9653 -2.6001 -2.7071 +37081POPC H7S 1835 1.431 5.708 18.179 -3.6579 1.9781 0.1691 +37081POPC C28 1836 1.545 5.666 17.991 0.2348 -0.0585 0.5616 +37081POPC H8R 1837 1.648 5.646 18.029 1.6999 -0.9422 -3.4380 +37081POPC H8S 1838 1.572 5.723 17.899 1.8161 -0.0901 0.9695 +37081POPC C29 1839 1.472 5.535 17.982 0.2735 -0.2936 -0.1472 +37081POPC H91 1840 1.454 5.481 18.076 0.5653 -0.5348 -0.2289 +37081POPC C210 1841 1.416 5.479 17.876 -0.2736 0.2170 0.0523 +37081POPC H101 1842 1.360 5.385 17.865 1.0719 -0.6331 0.2988 +37081POPC C211 1843 1.449 5.546 17.745 0.6412 -0.5980 0.5072 +37081POPC H11R 1844 1.546 5.601 17.743 -0.3554 1.1992 -0.6026 +37081POPC H11S 1845 1.374 5.622 17.715 -0.1557 -1.0328 1.3533 +37081POPC C212 1846 1.457 5.437 17.631 0.2909 -0.1401 -0.1856 +37081POPC H12R 1847 1.446 5.486 17.532 1.5211 -0.2722 -0.4053 +37081POPC H12S 1848 1.372 5.366 17.634 -1.2672 1.4859 -2.2941 +37081POPC C213 1849 1.587 5.352 17.638 -0.6380 -0.8167 0.3699 +37081POPC H13R 1850 1.577 5.288 17.728 1.0094 2.4222 3.1170 +37081POPC H13S 1851 1.677 5.415 17.654 -0.7520 -0.5306 -0.0879 +37081POPC C214 1852 1.612 5.264 17.520 -0.1556 0.7237 0.5119 +37081POPC H14R 1853 1.694 5.192 17.542 0.1169 1.0057 0.4288 +37081POPC H14S 1854 1.649 5.323 17.433 -0.8599 0.2472 -0.1198 +37081POPC C215 1855 1.491 5.170 17.466 -0.5060 0.0100 0.1486 +37081POPC H15R 1856 1.536 5.089 17.404 -0.7837 -2.3407 2.8180 +37081POPC H15S 1857 1.429 5.230 17.396 1.1176 0.0101 -1.3848 +37081POPC C216 1858 1.402 5.092 17.569 0.0111 -0.3522 0.3383 +37081POPC H16R 1859 1.353 5.163 17.639 -0.9738 -0.3873 -0.2957 +37081POPC H16S 1860 1.464 5.024 17.631 0.5428 -0.0138 0.1823 +37081POPC C217 1861 1.281 5.024 17.498 -0.2570 -0.0943 0.9598 +37081POPC H17R 1862 1.317 4.968 17.409 -0.9910 2.0660 -0.7617 +37081POPC H17S 1863 1.206 5.094 17.456 0.0446 -0.0858 0.4205 +37081POPC C218 1864 1.206 4.936 17.596 0.3469 -0.0160 -0.6967 +37081POPC H18R 1865 1.169 4.997 17.681 -0.0333 2.2285 -2.3825 +37081POPC H18S 1866 1.268 4.856 17.643 -1.1098 -0.2742 0.8798 +37081POPC H18T 1867 1.114 4.891 17.553 -0.3870 -2.3703 2.8985 +37081POPC C33 1868 2.273 5.562 18.447 0.0422 -0.0196 -0.4886 +37081POPC H3X 1869 2.324 5.495 18.520 2.7038 0.8616 -1.3922 +37081POPC H3Y 1870 2.318 5.661 18.471 2.7155 -1.4540 0.9567 +37081POPC C34 1871 2.289 5.507 18.306 0.5155 -0.0198 0.0334 +37081POPC H4X 1872 2.214 5.552 18.238 -0.4131 -0.3665 0.7970 +37081POPC H4Y 1873 2.269 5.398 18.298 0.3940 -0.0133 0.2465 +37081POPC C35 1874 2.433 5.543 18.254 -0.1300 0.2140 -0.3101 +37081POPC H5X 1875 2.508 5.484 18.310 0.0225 -0.1941 -0.9367 +37081POPC H5Y 1876 2.448 5.651 18.276 -1.9436 0.4421 -0.0434 +37081POPC C36 1877 2.455 5.520 18.105 -0.6004 -0.2131 -0.4477 +37081POPC H6X 1878 2.445 5.410 18.099 -0.3311 -0.2473 -0.2849 +37081POPC H6Y 1879 2.559 5.549 18.080 -0.1137 -2.1147 -0.7480 +37081POPC C37 1880 2.357 5.584 18.013 -0.9160 0.0336 -0.0132 +37081POPC H7X 1881 2.361 5.691 18.041 0.0761 -0.5195 2.1811 +37081POPC H7Y 1882 2.258 5.545 18.045 0.3687 -1.6998 2.1499 +37081POPC C38 1883 2.388 5.567 17.866 0.4180 0.3969 -0.6324 +37081POPC H8X 1884 2.294 5.554 17.807 0.6190 -2.0010 -0.5148 +37081POPC H8Y 1885 2.433 5.466 17.859 -1.3714 -0.8257 3.1172 +37081POPC C39 1886 2.479 5.678 17.810 -0.6931 -0.4720 0.2191 +37081POPC H9X 1887 2.571 5.683 17.872 0.1014 0.6105 -1.0023 +37081POPC H9Y 1888 2.426 5.775 17.817 -0.2889 -0.3575 4.2841 +37081POPC C310 1889 2.533 5.651 17.668 -0.2652 0.1657 -0.2554 +37081POPC H10X 1890 2.450 5.665 17.596 0.3507 3.5422 -0.4740 +37081POPC H10Y 1891 2.574 5.548 17.678 2.6926 1.4410 3.1621 +37081POPC C311 1892 2.648 5.736 17.621 -0.1752 0.1160 0.4795 +37081POPC H11X 1893 2.735 5.700 17.680 1.2565 1.2079 -0.8769 +37081POPC H11Y 1894 2.624 5.841 17.646 -0.0171 -0.3629 2.8161 +37081POPC C312 1895 2.685 5.733 17.472 -0.2173 -0.2930 -0.0513 +37081POPC H12X 1896 2.751 5.818 17.445 1.0684 -1.3410 -0.3467 +37081POPC H12Y 1897 2.596 5.751 17.408 -0.5729 0.1264 0.5586 +37081POPC C313 1898 2.751 5.608 17.428 -0.1768 -0.3351 0.6537 +37081POPC H13X 1899 2.695 5.513 17.442 0.9811 -0.8809 1.8021 +37081POPC H13Y 1900 2.844 5.588 17.486 1.2658 -0.6360 -1.6160 +37081POPC C314 1901 2.797 5.616 17.277 0.0392 0.2263 -0.2716 +37081POPC H14X 1902 2.860 5.707 17.269 -2.1379 1.8153 -0.0900 +37081POPC H14Y 1903 2.714 5.630 17.205 0.1127 -1.6396 -0.7781 +37081POPC C315 1904 2.868 5.486 17.239 0.5908 0.5208 0.5088 +37081POPC H15X 1905 2.822 5.403 17.297 0.2108 0.7435 0.5309 +37081POPC H15Y 1906 2.979 5.485 17.251 0.6502 -1.0874 0.1311 +37081POPC C316 1907 2.845 5.472 17.087 -0.0404 -0.7220 -0.3649 +37081POPC H16X 1908 2.740 5.490 17.056 0.7342 0.6821 -2.4307 +37081POPC H16Y 1909 2.893 5.385 17.037 1.8133 0.8697 -1.5156 +37081POPC H16Z 1910 2.902 5.555 17.038 -0.1139 -1.3430 -1.5413 +37082POPC N 1911 10.876 5.469 19.772 -0.1834 -0.2640 0.0806 +37082POPC C12 1912 10.878 5.527 19.633 0.0033 0.3349 -0.0307 +37082POPC H12A 1913 10.924 5.625 19.632 0.7871 -0.0297 -0.2301 +37082POPC H12B 1914 10.778 5.549 19.599 -0.1518 -1.6580 -0.9795 +37082POPC C13 1915 10.798 5.553 19.877 0.2188 -0.5994 0.8006 +37082POPC H13A 1916 10.692 5.547 19.854 0.0556 1.6562 0.7702 +37082POPC H13B 1917 10.821 5.515 19.975 0.6532 0.2615 1.0459 +37082POPC H13C 1918 10.817 5.659 19.875 -0.4567 -0.4138 2.5199 +37082POPC C14 1919 10.801 5.336 19.775 -0.0477 -0.3191 -0.3061 +37082POPC H14A 1920 10.698 5.338 19.743 -0.2930 1.4502 0.4980 +37082POPC H14B 1921 10.852 5.274 19.703 -0.9236 0.1585 -1.3699 +37082POPC H14C 1922 10.807 5.306 19.878 -4.8380 1.7861 0.8677 +37082POPC C15 1923 11.014 5.442 19.820 0.0254 -0.6430 -0.3582 +37082POPC H15A 1924 11.071 5.525 19.860 1.9629 -1.6101 -0.9632 +37082POPC H15B 1925 11.074 5.414 19.734 -0.9411 -0.4673 -1.1045 +37082POPC H15C 1926 11.021 5.365 19.896 0.0988 1.0181 1.3911 +37082POPC C11 1927 10.947 5.439 19.524 0.0472 0.2482 0.7295 +37082POPC H11A 1928 10.932 5.486 19.424 1.4283 0.3205 0.5312 +37082POPC H11B 1929 10.885 5.349 19.500 -0.4358 0.5806 0.7222 +37082POPC P 1930 11.192 5.502 19.466 0.0826 -0.0801 0.4536 +37082POPC O13 1931 11.330 5.483 19.517 -0.8233 0.3143 0.6582 +37082POPC O14 1932 11.138 5.641 19.471 0.6271 0.6628 -0.1347 +37082POPC O12 1933 11.085 5.407 19.550 -0.3298 0.3035 0.1653 +37082POPC O11 1934 11.165 5.447 19.324 -0.2061 -0.1948 -0.0023 +37082POPC C1 1935 11.209 5.314 19.290 0.9560 0.1180 0.5194 +37082POPC HA 1936 11.195 5.243 19.375 1.9195 -0.4881 0.1870 +37082POPC HB 1937 11.316 5.304 19.262 0.3013 -0.1755 -2.1253 +37082POPC C2 1938 11.125 5.267 19.166 -0.4791 -0.3803 0.0394 +37082POPC HS 1939 11.155 5.164 19.137 -1.5068 -0.9029 0.7745 +37082POPC O21 1940 11.142 5.359 19.058 -0.8116 -0.7579 -0.0482 +37082POPC C21 1941 11.148 5.295 18.940 -0.5212 0.6324 0.3928 +37082POPC O22 1942 11.131 5.174 18.922 -0.0494 -0.5151 0.6561 +37082POPC C22 1943 11.159 5.396 18.834 0.1853 -0.4683 0.1240 +37082POPC H2R 1944 11.214 5.487 18.866 2.8326 -1.9468 0.0467 +37082POPC H2S 1945 11.055 5.428 18.809 -0.1747 -0.9673 0.9647 +37082POPC C3 1946 10.969 5.262 19.195 -0.3814 -0.7376 -0.1933 +37082POPC HX 1947 10.929 5.366 19.198 -0.7652 -0.8000 -2.0926 +37082POPC HY 1948 10.962 5.234 19.303 1.7974 0.1200 0.2166 +37082POPC O31 1949 10.890 5.171 19.119 -0.2049 0.0711 0.0531 +37082POPC C31 1950 10.830 5.223 19.006 0.4926 0.0247 -0.0573 +37082POPC O32 1951 10.837 5.335 18.972 0.1686 0.3859 -0.4942 +37082POPC C32 1952 10.778 5.113 18.914 -0.3187 0.9132 -0.2093 +37082POPC H2X 1953 10.709 5.060 18.983 1.9233 2.9759 3.9620 +37082POPC H2Y 1954 10.860 5.045 18.882 0.2474 2.3672 -2.0213 +37082POPC C23 1955 11.232 5.352 18.700 0.3906 -0.5906 0.0474 +37082POPC H3R 1956 11.338 5.325 18.714 0.9322 1.7706 0.9539 +37082POPC H3S 1957 11.228 5.444 18.638 -0.0388 -1.0218 -0.5845 +37082POPC C24 1958 11.175 5.226 18.630 0.4372 -0.9815 -0.1945 +37082POPC H4R 1959 11.183 5.131 18.688 1.7707 -0.9104 -0.2361 +37082POPC H4S 1960 11.240 5.209 18.542 1.9598 -4.1380 1.3604 +37082POPC C25 1961 11.022 5.246 18.596 0.8901 -0.5868 -0.3791 +37082POPC H5R 1962 10.968 5.232 18.692 -0.1254 2.8763 -0.3129 +37082POPC H5S 1963 10.993 5.164 18.527 1.4926 -0.9066 -0.2550 +37082POPC C26 1964 10.994 5.378 18.517 -0.3190 -0.1266 0.2611 +37082POPC H6R 1965 11.066 5.388 18.433 -0.4987 -0.2528 0.0944 +37082POPC H6S 1966 11.009 5.471 18.577 1.0657 0.8126 -1.4259 +37082POPC C27 1967 10.854 5.379 18.455 0.1689 -0.0098 -1.1500 +37082POPC H7R 1968 10.776 5.387 18.534 1.6518 -2.9637 0.8312 +37082POPC H7S 1969 10.834 5.287 18.397 0.2413 0.5192 -2.0211 +37082POPC C28 1970 10.842 5.487 18.350 0.0851 0.0393 -0.1823 +37082POPC H8R 1971 10.742 5.469 18.306 0.3492 -1.0296 -0.3666 +37082POPC H8S 1972 10.915 5.484 18.266 -0.4932 -0.9106 -0.6661 +37082POPC C29 1973 10.845 5.623 18.413 0.4785 0.1212 0.7188 +37082POPC H91 1974 10.944 5.649 18.451 1.1429 1.5203 -1.7530 +37082POPC C210 1975 10.752 5.717 18.432 -0.1376 -0.2313 0.3683 +37082POPC H101 1976 10.781 5.805 18.491 -0.4226 0.3869 -0.3877 +37082POPC C211 1977 10.601 5.729 18.394 -0.2165 -0.9568 -0.4620 +37082POPC H11R 1978 10.536 5.760 18.479 0.6092 1.4983 -0.6564 +37082POPC H11S 1979 10.560 5.630 18.362 -2.9316 -0.4187 0.9637 +37082POPC C212 1980 10.592 5.845 18.281 -0.1323 -1.2044 0.5867 +37082POPC H12R 1981 10.634 5.805 18.187 0.3267 -2.9433 1.4977 +37082POPC H12S 1982 10.639 5.940 18.314 -0.5717 -0.2728 -1.3265 +37082POPC C213 1983 10.445 5.879 18.241 0.1438 0.6222 -0.6143 +37082POPC H13R 1984 10.431 5.971 18.181 1.4998 1.2563 0.0015 +37082POPC H13S 1985 10.384 5.900 18.332 1.0509 -2.1334 0.7347 +37082POPC C214 1986 10.367 5.762 18.169 -0.2289 -0.5465 0.5345 +37082POPC H14R 1987 10.279 5.797 18.110 -0.2894 -0.7145 0.5243 +37082POPC H14S 1988 10.317 5.703 18.248 2.8595 -2.0746 1.4888 +37082POPC C215 1989 10.449 5.662 18.083 -0.2657 -0.0207 -0.1880 +37082POPC H15R 1990 10.505 5.598 18.155 0.4325 -1.4239 -1.8657 +37082POPC H15S 1991 10.517 5.719 18.016 -1.8595 2.4190 0.1586 +37082POPC C216 1992 10.377 5.570 17.995 -0.0790 0.4143 -0.1267 +37082POPC H16R 1993 10.289 5.532 18.051 2.4266 -1.7758 2.7184 +37082POPC H16S 1994 10.438 5.479 17.975 -1.2453 -0.8964 1.8324 +37082POPC C217 1995 10.327 5.632 17.862 -0.5454 0.3844 -0.3382 +37082POPC H17R 1996 10.418 5.676 17.816 1.3594 -1.3920 1.5336 +37082POPC H17S 1997 10.261 5.720 17.878 -2.0897 -0.7049 -0.5072 +37082POPC C218 1998 10.250 5.527 17.782 0.6831 0.3629 0.5672 +37082POPC H18R 1999 10.298 5.428 17.799 1.0530 -0.0183 -2.2221 +37082POPC H18S 2000 10.228 5.544 17.674 0.7022 -3.1885 -0.1213 +37082POPC H18T 2001 10.159 5.526 17.847 1.4805 -0.0747 1.7016 +37082POPC C33 2002 10.700 5.166 18.792 -0.1523 -0.2384 0.3623 +37082POPC H3X 2003 10.760 5.245 18.741 -0.2717 -0.0692 0.4842 +37082POPC H3Y 2004 10.604 5.201 18.835 -0.0285 -2.6226 2.8607 +37082POPC C34 2005 10.682 5.062 18.681 0.2109 -0.9534 -0.9811 +37082POPC H4X 2006 10.635 4.970 18.720 -3.1541 1.1719 0.3771 +37082POPC H4Y 2007 10.785 5.044 18.643 1.0181 2.3160 -0.6096 +37082POPC C35 2008 10.585 5.111 18.571 0.0094 0.0885 0.3088 +37082POPC H5X 2009 10.599 5.216 18.535 -1.1685 -0.2555 -1.2599 +37082POPC H5Y 2010 10.480 5.105 18.606 0.1165 -2.4835 0.3179 +37082POPC C36 2011 10.609 5.032 18.439 0.5731 0.3887 0.2570 +37082POPC H6X 2012 10.573 4.930 18.465 -0.0117 1.4321 4.1592 +37082POPC H6Y 2013 10.715 5.031 18.405 0.5234 -0.9913 0.0966 +37082POPC C37 2014 10.536 5.092 18.322 -0.4475 -0.3728 0.6662 +37082POPC H7X 2015 10.563 5.200 18.320 -0.3400 -0.3961 0.8263 +37082POPC H7Y 2016 10.426 5.083 18.327 -0.7371 0.0234 -2.6533 +37082POPC C38 2017 10.578 5.031 18.185 0.1817 0.1808 0.1558 +37082POPC H8X 2018 10.673 5.082 18.160 1.1029 -1.6301 -0.2301 +37082POPC H8Y 2019 10.522 5.060 18.094 2.8360 -0.4714 -1.7963 +37082POPC C39 2020 10.590 4.880 18.181 -0.2818 -0.1072 0.3104 +37082POPC H9X 2021 10.509 4.820 18.227 0.6126 -3.5603 -2.1637 +37082POPC H9Y 2022 10.679 4.841 18.235 0.9166 2.7050 0.5344 +37082POPC C310 2023 10.615 4.820 18.043 -0.7310 0.3449 -0.0960 +37082POPC H10X 2024 10.531 4.859 17.982 0.1245 3.3462 0.4567 +37082POPC H10Y 2025 10.608 4.710 18.055 -0.2450 0.3055 -0.1498 +37082POPC C311 2026 10.752 4.863 17.977 -0.9723 0.1932 0.3090 +37082POPC H11X 2027 10.835 4.803 18.019 -1.5730 -0.9496 -0.0845 +37082POPC H11Y 2028 10.762 4.970 18.006 -1.9795 1.2105 -2.6987 +37082POPC C312 2029 10.747 4.853 17.822 0.3754 -0.3277 -0.2384 +37082POPC H12X 2030 10.850 4.876 17.786 0.9413 -0.5809 1.1466 +37082POPC H12Y 2031 10.680 4.934 17.789 0.5030 1.1781 2.8863 +37082POPC C313 2032 10.715 4.705 17.772 0.5564 -0.2160 -0.2803 +37082POPC H13X 2033 10.748 4.630 17.847 -1.5141 -2.0358 -1.0762 +37082POPC H13Y 2034 10.783 4.680 17.687 2.8252 2.2598 0.6668 +37082POPC C314 2035 10.567 4.674 17.729 -0.2760 0.1792 0.4959 +37082POPC H14X 2036 10.552 4.740 17.642 2.0843 2.8814 1.9813 +37082POPC H14Y 2037 10.487 4.698 17.803 0.3235 1.6235 0.6915 +37082POPC C315 2038 10.541 4.529 17.665 -0.1123 -0.0584 -0.9281 +37082POPC H15X 2039 10.543 4.450 17.742 -0.8217 1.0422 0.2581 +37082POPC H15Y 2040 10.625 4.516 17.593 1.7707 -1.8491 1.4538 +37082POPC C316 2041 10.405 4.528 17.597 0.0572 0.2540 0.1891 +37082POPC H16X 2042 10.409 4.569 17.494 3.4302 0.9298 0.4511 +37082POPC H16Y 2043 10.333 4.583 17.661 1.0038 2.2302 -0.3643 +37082POPC H16Z 2044 10.364 4.425 17.595 -0.6882 0.5133 1.4483 +37083POPC N 2045 10.979 4.816 19.298 0.4463 -0.7731 0.3117 +37083POPC C12 2046 10.877 4.861 19.190 1.0776 -0.3849 0.1648 +37083POPC H12A 2047 10.937 4.889 19.105 0.7121 2.0496 0.6503 +37083POPC H12B 2048 10.827 4.952 19.219 1.4823 -0.5108 1.3193 +37083POPC C13 2049 11.085 4.924 19.297 0.3735 0.3081 0.4593 +37083POPC H13A 2050 11.161 4.907 19.371 1.1497 -0.7608 -0.5458 +37083POPC H13B 2051 11.139 4.928 19.203 -0.7376 3.6305 -0.1651 +37083POPC H13C 2052 11.031 5.017 19.302 -0.9777 -0.4539 0.7697 +37083POPC C14 2053 10.928 4.816 19.442 0.6139 -0.0822 -0.4465 +37083POPC H14A 2054 10.881 4.909 19.468 0.6269 -0.9573 3.2914 +37083POPC H14B 2055 10.855 4.738 19.455 0.5350 -0.0384 -0.6177 +37083POPC H14C 2056 11.013 4.797 19.506 1.6930 1.4567 -1.3371 +37083POPC C15 2057 11.043 4.688 19.267 0.0466 0.5085 0.0447 +37083POPC H15A 2058 11.078 4.702 19.166 1.1004 -0.4047 0.2687 +37083POPC H15B 2059 10.971 4.609 19.279 -1.5964 2.0533 0.7891 +37083POPC H15C 2060 11.128 4.669 19.331 -1.6812 -0.4881 2.1573 +37083POPC C11 2061 10.767 4.758 19.141 -0.5874 -0.0017 0.4268 +37083POPC H11A 2062 10.822 4.663 19.123 1.2535 1.0098 0.4131 +37083POPC H11B 2063 10.721 4.786 19.044 -0.3743 -0.1542 0.2812 +37083POPC P 2064 10.550 4.833 19.269 -0.3768 -0.2982 0.2833 +37083POPC O13 2065 10.597 4.972 19.258 -0.0375 0.8267 -0.2092 +37083POPC O14 2066 10.475 4.799 19.392 -0.4366 0.2554 -0.2432 +37083POPC O12 2067 10.671 4.736 19.248 0.3734 0.0849 -0.3758 +37083POPC O11 2068 10.458 4.798 19.146 -0.5680 -0.2617 0.4953 +37083POPC C1 2069 10.390 4.671 19.143 -1.0877 -0.1174 -0.3361 +37083POPC HA 2070 10.294 4.671 19.198 -0.9080 0.1329 -0.0188 +37083POPC HB 2071 10.454 4.587 19.177 -0.1006 0.2434 -1.2219 +37083POPC C2 2072 10.340 4.645 18.999 -0.7305 0.6636 0.0557 +37083POPC HS 2073 10.297 4.544 18.979 -1.1920 0.9592 -0.5062 +37083POPC O21 2074 10.440 4.672 18.896 -0.2681 0.6163 0.8092 +37083POPC C21 2075 10.542 4.583 18.881 -0.3209 0.2025 0.0425 +37083POPC O22 2076 10.547 4.481 18.945 0.1947 0.0933 -0.5824 +37083POPC C22 2077 10.626 4.628 18.761 0.0463 0.0376 0.4792 +37083POPC H2R 2078 10.724 4.660 18.803 -1.3456 1.5803 2.7655 +37083POPC H2S 2079 10.585 4.722 18.718 1.6646 -0.2025 -1.7671 +37083POPC C3 2080 10.213 4.733 18.972 -0.4246 0.5014 -0.0427 +37083POPC HX 2081 10.227 4.838 19.007 -1.7755 0.4692 0.6615 +37083POPC HY 2082 10.143 4.700 19.052 -1.1251 1.4421 -0.2550 +37083POPC O31 2083 10.163 4.714 18.840 0.7764 0.4803 -0.1157 +37083POPC C31 2084 10.204 4.793 18.744 0.3890 0.0865 -0.3405 +37083POPC O32 2085 10.293 4.879 18.758 0.1240 0.4059 0.9218 +37083POPC C32 2086 10.130 4.753 18.616 0.6513 -0.7329 0.7689 +37083POPC H2X 2087 10.025 4.775 18.642 -0.2791 -0.6436 -2.6371 +37083POPC H2Y 2088 10.141 4.644 18.604 0.6484 -0.5235 -1.4818 +37083POPC C23 2089 10.667 4.526 18.653 -0.6543 -0.0997 -0.2651 +37083POPC H3R 2090 10.591 4.447 18.635 -1.4044 0.2724 1.1039 +37083POPC H3S 2091 10.756 4.473 18.692 -0.6415 0.3787 0.3736 +37083POPC C24 2092 10.702 4.584 18.516 -0.1108 0.0287 -0.1283 +37083POPC H4R 2093 10.772 4.670 18.527 -0.6971 0.4080 0.7185 +37083POPC H4S 2094 10.611 4.627 18.469 -0.5022 -0.6452 -0.0007 +37083POPC C25 2095 10.776 4.491 18.426 -0.1266 0.2613 -0.3697 +37083POPC H5R 2096 10.709 4.405 18.406 0.5335 -1.0728 2.5971 +37083POPC H5S 2097 10.864 4.447 18.478 -0.5230 2.2466 2.2095 +37083POPC C26 2098 10.831 4.554 18.302 0.1473 0.4110 -0.4726 +37083POPC H6R 2099 10.903 4.634 18.329 0.2585 0.1626 -0.0099 +37083POPC H6S 2100 10.744 4.604 18.254 0.1371 1.5252 0.6433 +37083POPC C27 2101 10.891 4.447 18.211 -0.8974 0.7754 0.1642 +37083POPC H7R 2102 10.804 4.386 18.178 -0.9468 0.5785 0.6420 +37083POPC H7S 2103 10.960 4.392 18.279 0.6109 0.4471 -1.5551 +37083POPC C28 2104 10.956 4.511 18.083 -0.4736 0.3451 0.0797 +37083POPC H8R 2105 11.030 4.568 18.144 -2.6663 -1.2709 4.7633 +37083POPC H8S 2106 10.886 4.591 18.050 0.0970 1.1070 0.6780 +37083POPC C29 2107 11.012 4.414 17.981 0.0134 -0.2983 0.3808 +37083POPC H91 2108 10.938 4.346 17.936 -0.6521 1.7732 -1.8806 +37083POPC C210 2109 11.141 4.419 17.933 0.1136 -0.5444 -0.9197 +37083POPC H101 2110 11.167 4.341 17.861 -0.3404 -2.2951 0.7336 +37083POPC C211 2111 11.249 4.504 17.986 0.3158 -0.1400 -0.0940 +37083POPC H11R 2112 11.215 4.553 18.079 0.0372 0.1898 -0.3700 +37083POPC H11S 2113 11.275 4.591 17.922 1.0942 -0.6435 -0.4948 +37083POPC C212 2114 11.375 4.426 18.010 -0.8549 0.2344 -0.5137 +37083POPC H12R 2115 11.423 4.403 17.913 -2.5368 0.2370 -1.3999 +37083POPC H12S 2116 11.364 4.329 18.062 -0.6626 1.2385 1.5222 +37083POPC C213 2117 11.483 4.509 18.088 0.3978 0.0888 -1.0492 +37083POPC H13R 2118 11.492 4.610 18.043 0.8873 0.4641 -0.1432 +37083POPC H13S 2119 11.577 4.451 18.082 0.3846 -0.0035 -0.4152 +37083POPC C214 2120 11.440 4.525 18.233 -0.4650 -0.6326 0.2135 +37083POPC H14R 2121 11.331 4.505 18.240 -1.0014 1.9727 0.2194 +37083POPC H14S 2122 11.459 4.630 18.262 -2.1427 -0.1600 -0.2973 +37083POPC C215 2123 11.520 4.443 18.338 -0.2186 -0.9154 -0.3769 +37083POPC H15R 2124 11.628 4.469 18.326 -0.3226 0.5806 1.5132 +37083POPC H15S 2125 11.509 4.334 18.319 -1.0234 -0.9798 0.4175 +37083POPC C216 2126 11.475 4.457 18.482 0.2217 -0.2991 0.1443 +37083POPC H16R 2127 11.504 4.556 18.524 -1.7459 0.3215 0.1305 +37083POPC H16S 2128 11.526 4.384 18.550 -0.5749 -1.8063 -0.8197 +37083POPC C217 2129 11.327 4.415 18.500 -0.8744 -0.1070 0.3511 +37083POPC H17R 2130 11.312 4.313 18.459 -2.6996 0.1566 0.2642 +37083POPC H17S 2131 11.255 4.486 18.454 1.0557 1.6226 -0.1611 +37083POPC C218 2132 11.288 4.400 18.648 0.4978 0.1770 -0.1816 +37083POPC H18R 2133 11.183 4.362 18.646 0.3766 0.4772 0.4280 +37083POPC H18S 2134 11.284 4.492 18.709 -0.0940 0.2170 -0.2645 +37083POPC H18T 2135 11.349 4.331 18.710 0.9799 -0.3271 -1.1908 +37083POPC C33 2136 10.175 4.840 18.497 0.3862 -0.4788 -0.1880 +37083POPC H3X 2137 10.211 4.942 18.524 1.1284 -0.5777 -0.7802 +37083POPC H3Y 2138 10.085 4.868 18.437 -1.1090 1.2574 2.6596 +37083POPC C34 2139 10.285 4.770 18.418 0.1228 -0.7381 0.1491 +37083POPC H4X 2140 10.334 4.699 18.488 0.0347 -0.5140 0.4422 +37083POPC H4Y 2141 10.359 4.846 18.386 1.5837 -1.1686 2.3113 +37083POPC C35 2142 10.240 4.710 18.282 0.0222 0.3897 -0.0009 +37083POPC H5X 2143 10.159 4.640 18.311 0.2094 0.0065 -0.3841 +37083POPC H5Y 2144 10.325 4.651 18.241 -0.5108 -0.0185 -0.5258 +37083POPC C36 2145 10.199 4.805 18.179 0.2728 -0.2703 -0.3597 +37083POPC H6X 2146 10.265 4.893 18.189 0.2862 -0.4699 1.6266 +37083POPC H6Y 2147 10.094 4.837 18.195 -0.7198 -1.5170 -3.5304 +37083POPC C37 2148 10.203 4.733 18.045 0.1219 -0.1331 -0.7278 +37083POPC H7X 2149 10.304 4.707 18.007 -0.4398 0.1618 -2.4878 +37083POPC H7Y 2150 10.171 4.805 17.967 0.6444 0.0242 -0.7990 +37083POPC C38 2151 10.112 4.604 18.039 0.2209 0.0060 0.2103 +37083POPC H8X 2152 10.016 4.633 18.087 -0.9764 -0.4330 -1.8003 +37083POPC H8Y 2153 10.155 4.519 18.096 -0.3410 -1.5966 -1.6349 +37083POPC C39 2154 10.062 4.558 17.899 0.8660 -0.1714 0.0653 +37083POPC H9X 2155 10.150 4.544 17.834 2.0598 -2.1368 1.9584 +37083POPC H9Y 2156 10.005 4.648 17.865 -1.9917 -0.0776 4.2973 +37083POPC C310 2157 9.962 4.448 17.906 0.2876 0.7436 -0.9486 +37083POPC H10X 2158 9.887 4.461 17.826 -2.1899 0.5495 1.2059 +37083POPC H10Y 2159 9.897 4.452 17.997 -2.5805 -1.3062 -2.7412 +37083POPC C311 2160 10.019 4.308 17.895 -0.5677 0.1094 -0.5858 +37083POPC H11X 2161 10.070 4.267 17.985 -1.1392 0.9728 0.1523 +37083POPC H11Y 2162 10.084 4.303 17.805 -0.4683 -0.5055 -0.4827 +37083POPC C312 2163 9.910 4.204 17.851 0.1022 -1.0107 -0.0472 +37083POPC H12X 2164 9.949 4.102 17.831 -0.3204 -1.5617 1.7626 +37083POPC H12Y 2165 9.858 4.250 17.764 0.8717 1.6620 0.7973 +37083POPC C313 2166 9.804 4.192 17.964 -0.6528 0.8481 0.1235 +37083POPC H13X 2167 9.765 4.296 17.970 1.4948 1.6958 0.5121 +37083POPC H13Y 2168 9.866 4.181 18.055 -0.0472 -0.6003 -0.4312 +37083POPC C314 2169 9.709 4.076 17.933 -0.2181 0.7143 -0.1819 +37083POPC H14X 2170 9.748 3.985 17.983 -1.3932 0.9565 1.2696 +37083POPC H14Y 2171 9.701 4.057 17.824 1.1223 0.0180 -0.1750 +37083POPC C315 2172 9.571 4.099 17.992 -0.6267 0.2969 0.0701 +37083POPC H15X 2173 9.508 4.166 17.931 -1.1032 -1.5385 -1.5742 +37083POPC H15Y 2174 9.580 4.132 18.098 2.0318 -3.0616 1.1101 +37083POPC C316 2175 9.494 3.969 17.985 -0.4149 0.5659 0.1072 +37083POPC H16X 2176 9.529 3.891 18.056 -1.3013 0.4328 0.4132 +37083POPC H16Y 2177 9.505 3.926 17.883 -0.1843 -0.1215 0.4145 +37083POPC H16Z 2178 9.385 3.981 18.000 -0.9013 -1.3489 -1.3982 +37084POPC N 2179 1.445 5.165 19.324 -0.0050 -0.8020 -0.1079 +37084POPC C12 2180 1.339 5.190 19.219 -0.6182 0.0475 0.3689 +37084POPC H12A 2181 1.240 5.216 19.252 -2.1172 -3.1785 -1.1290 +37084POPC H12B 2182 1.326 5.095 19.169 -2.0246 0.9548 -1.0552 +37084POPC C13 2183 1.577 5.120 19.262 -0.2821 0.3656 -0.2095 +37084POPC H13A 2184 1.654 5.088 19.331 1.0614 1.2531 -1.2428 +37084POPC H13B 2185 1.559 5.027 19.209 -1.1671 0.9191 -0.9020 +37084POPC H13C 2186 1.617 5.194 19.195 -0.8254 -0.5404 -1.5701 +37084POPC C14 2187 1.461 5.284 19.407 0.5560 0.4577 0.0216 +37084POPC H14A 2188 1.502 5.372 19.359 0.0346 0.8546 0.2919 +37084POPC H14B 2189 1.372 5.306 19.464 2.0799 1.2633 2.2155 +37084POPC H14C 2190 1.537 5.262 19.480 0.0116 -1.1212 0.1651 +37084POPC C15 2191 1.395 5.056 19.414 -0.1283 -0.2720 -0.3000 +37084POPC H15A 2192 1.457 5.025 19.497 0.6595 1.5548 -0.1367 +37084POPC H15B 2193 1.376 4.964 19.362 -0.5981 -0.3954 0.0770 +37084POPC H15C 2194 1.307 5.092 19.466 0.6257 -0.7917 1.4038 +37084POPC C11 2195 1.374 5.281 19.105 -0.7192 -0.5942 0.1334 +37084POPC H11A 2196 1.411 5.379 19.143 0.3136 -0.9623 0.1233 +37084POPC H11B 2197 1.282 5.300 19.047 -1.4076 -1.1449 1.0159 +37084POPC P 2198 1.550 5.302 18.909 0.1223 0.0077 -0.0847 +37084POPC O13 2199 1.563 5.224 18.785 0.3410 0.2979 -0.6469 +37084POPC O14 2200 1.669 5.346 18.989 0.5071 0.4628 -0.1724 +37084POPC O12 2201 1.455 5.217 19.001 -0.0819 -0.4060 0.2942 +37084POPC O11 2202 1.459 5.425 18.867 -0.3855 -0.4449 -0.1167 +37084POPC C1 2203 1.340 5.405 18.800 0.3043 0.4005 -0.0922 +37084POPC HA 2204 1.252 5.401 18.868 0.0800 0.5767 -0.3693 +37084POPC HB 2205 1.332 5.304 18.756 -1.6300 0.7484 -0.6553 +37084POPC C2 2206 1.318 5.517 18.691 -0.1966 0.3363 -0.2684 +37084POPC HS 2207 1.231 5.477 18.635 0.7612 -1.9151 -0.2736 +37084POPC O21 2208 1.429 5.543 18.613 0.4628 -0.3078 -0.4132 +37084POPC C21 2209 1.458 5.449 18.533 -0.1056 -0.2769 0.5577 +37084POPC O22 2210 1.388 5.355 18.500 0.1310 -0.1973 0.1378 +37084POPC C22 2211 1.596 5.479 18.480 -0.0833 0.3844 0.2338 +37084POPC H2R 2212 1.663 5.508 18.564 1.6014 0.6269 -1.1523 +37084POPC H2S 2213 1.587 5.569 18.415 -2.3193 1.6918 2.1937 +37084POPC C3 2214 1.274 5.652 18.748 0.0441 0.2224 0.6218 +37084POPC HX 2215 1.356 5.719 18.780 0.8809 0.9065 -2.6529 +37084POPC HY 2216 1.220 5.643 18.845 0.2783 -1.0097 0.6528 +37084POPC O31 2217 1.208 5.734 18.646 0.5879 0.4330 0.0875 +37084POPC C31 2218 1.073 5.727 18.651 -0.6923 0.1884 0.5183 +37084POPC O32 2219 1.020 5.666 18.736 -0.3374 0.1316 -0.3920 +37084POPC C32 2220 1.007 5.801 18.542 -0.4363 -0.0139 -0.5490 +37084POPC H2X 2221 1.034 5.908 18.558 -2.3257 0.1479 2.2316 +37084POPC H2Y 2222 0.898 5.802 18.564 -0.4007 1.1834 -0.3317 +37084POPC C23 2223 1.653 5.362 18.394 -0.4291 0.7488 -0.4257 +37084POPC H3R 2224 1.590 5.335 18.306 0.0758 1.9499 -1.1710 +37084POPC H3S 2225 1.660 5.270 18.456 -3.4447 -0.4275 -1.5964 +37084POPC C24 2226 1.785 5.410 18.339 -0.2343 0.0807 -0.9536 +37084POPC H4R 2227 1.841 5.320 18.307 1.0034 0.0928 1.0067 +37084POPC H4S 2228 1.850 5.442 18.423 -0.6377 -0.9062 -0.2562 +37084POPC C25 2229 1.776 5.512 18.229 0.0613 -0.0389 -0.0752 +37084POPC H5R 2230 1.711 5.601 18.244 0.2460 -0.2311 2.0485 +37084POPC H5S 2231 1.730 5.460 18.141 0.9046 1.1272 -1.2483 +37084POPC C26 2232 1.925 5.548 18.191 -0.0080 0.4725 0.1153 +37084POPC H6R 2233 1.984 5.456 18.173 0.0459 0.4845 0.2282 +37084POPC H6S 2234 1.981 5.605 18.269 -0.1402 0.6554 0.0767 +37084POPC C27 2235 1.939 5.629 18.053 -0.0188 -0.4898 0.2465 +37084POPC H7R 2236 2.043 5.665 18.043 -0.4511 0.2144 -2.6007 +37084POPC H7S 2237 1.872 5.717 18.065 -1.0904 -1.3672 0.9104 +37084POPC C28 2238 1.904 5.547 17.922 -0.8025 0.5619 -0.2124 +37084POPC H8R 2239 1.878 5.622 17.844 -0.3356 0.6159 -0.3156 +37084POPC H8S 2240 1.809 5.497 17.951 0.0875 -2.2095 -1.6930 +37084POPC C29 2241 2.008 5.452 17.889 0.1747 0.8047 0.2763 +37084POPC H91 2242 2.071 5.408 17.968 1.7491 -1.2053 -1.9599 +37084POPC C210 2243 2.053 5.423 17.762 0.1647 0.4468 0.8680 +37084POPC H101 2244 2.124 5.341 17.748 -1.7767 -1.4107 1.2848 +37084POPC C211 2245 1.981 5.487 17.644 -0.0469 0.6002 -0.9941 +37084POPC H11R 2246 1.875 5.502 17.673 0.0943 -1.1620 0.5921 +37084POPC H11S 2247 1.979 5.422 17.554 1.3190 1.0167 -1.3475 +37084POPC C212 2248 2.059 5.613 17.605 0.3106 -1.1086 0.2877 +37084POPC H12R 2249 2.155 5.581 17.560 0.8881 0.9102 -0.0221 +37084POPC H12S 2250 2.068 5.676 17.697 1.2351 0.4695 -0.8227 +37084POPC C213 2251 1.984 5.703 17.505 -0.0163 -0.1049 -0.2796 +37084POPC H13R 2252 1.957 5.648 17.412 -1.8181 -0.0787 0.1768 +37084POPC H13S 2253 2.048 5.789 17.478 -0.0802 -0.3241 -1.1368 +37084POPC C214 2254 1.855 5.765 17.562 -1.0254 0.3158 0.4857 +37084POPC H14R 2255 1.889 5.827 17.647 -3.4106 1.6955 0.5259 +37084POPC H14S 2256 1.786 5.688 17.604 0.5454 -2.1119 -1.1669 +37084POPC C215 2257 1.779 5.852 17.465 -0.2676 0.1116 0.0269 +37084POPC H15R 2258 1.716 5.780 17.408 -1.6371 1.5153 -0.2980 +37084POPC H15S 2259 1.854 5.905 17.403 0.9074 1.2989 2.3392 +37084POPC C216 2260 1.680 5.950 17.531 0.2992 0.7485 -0.6477 +37084POPC H16R 2261 1.661 6.032 17.459 1.3074 1.6336 0.0772 +37084POPC H16S 2262 1.729 5.986 17.624 2.9983 -1.0793 -1.2566 +37084POPC C217 2263 1.551 5.881 17.581 0.2807 0.3724 -0.0404 +37084POPC H17R 2264 1.575 5.794 17.644 1.5976 1.3113 0.8059 +37084POPC H17S 2265 1.501 5.842 17.489 -0.9201 0.3764 0.5916 +37084POPC C218 2266 1.456 5.970 17.658 -0.5305 0.8960 -0.5631 +37084POPC H18R 2267 1.419 6.056 17.599 -2.3572 0.4891 -0.0644 +37084POPC H18S 2268 1.502 6.012 17.750 0.9067 -0.4452 -0.6152 +37084POPC H18T 2269 1.364 5.912 17.678 -0.4661 0.7482 -0.6870 +37084POPC C33 2270 1.038 5.741 18.404 -0.4321 0.3316 -0.3148 +37084POPC H3X 2271 0.964 5.660 18.386 -0.5685 0.5018 -0.5311 +37084POPC H3Y 2272 1.140 5.698 18.406 -1.1382 -1.4547 1.6850 +37084POPC C34 2273 1.037 5.844 18.291 0.0745 0.5010 0.0937 +37084POPC H4X 2274 1.094 5.935 18.316 -0.6095 0.2454 2.9652 +37084POPC H4Y 2275 0.931 5.865 18.268 -0.2480 0.5373 1.4996 +37084POPC C35 2276 1.097 5.767 18.170 -0.0301 -0.9075 0.2686 +37084POPC H5X 2277 1.053 5.665 18.159 0.5094 -0.9396 -2.0735 +37084POPC H5Y 2278 1.206 5.753 18.180 -0.0489 -0.4982 1.1026 +37084POPC C36 2279 1.055 5.841 18.042 0.4599 0.1399 -0.1728 +37084POPC H6X 2280 1.132 5.918 18.022 -0.5869 2.0308 2.6159 +37084POPC H6Y 2281 0.952 5.882 18.032 -0.7497 -2.6897 -0.4346 +37084POPC C37 2282 1.053 5.753 17.917 0.5605 0.3918 -0.4938 +37084POPC H7X 2283 0.958 5.697 17.931 -0.3313 1.9668 0.0533 +37084POPC H7Y 2284 1.137 5.680 17.919 1.7600 1.7226 1.1403 +37084POPC C38 2285 1.066 5.845 17.781 -1.1141 0.8068 -0.8107 +37084POPC H8X 2286 1.171 5.880 17.780 -0.4417 -1.0309 0.5448 +37084POPC H8Y 2287 0.989 5.925 17.790 -2.8153 -0.8123 -0.4766 +37084POPC C39 2288 1.036 5.754 17.664 1.1653 -0.3098 0.8050 +37084POPC H9X 2289 1.080 5.654 17.683 1.2086 -0.4981 -0.2250 +37084POPC H9Y 2290 1.084 5.800 17.575 1.3985 -1.7555 0.1708 +37084POPC C310 2291 0.883 5.738 17.642 0.0813 0.3242 0.8149 +37084POPC H10X 2292 0.841 5.829 17.595 -1.0531 -1.9109 -2.9321 +37084POPC H10Y 2293 0.829 5.719 17.737 0.5434 1.2047 1.2762 +37084POPC C311 2294 0.855 5.626 17.549 0.2723 -0.4518 0.0838 +37084POPC H11X 2295 0.745 5.626 17.530 0.3182 3.1308 -1.0322 +37084POPC H11Y 2296 0.881 5.537 17.610 -2.6764 -0.5933 1.2906 +37084POPC C312 2297 0.930 5.619 17.416 -0.0156 0.0378 -0.7163 +37084POPC H12X 2298 1.039 5.630 17.434 -0.2052 -2.0601 2.6450 +37084POPC H12Y 2299 0.898 5.702 17.349 -0.7876 0.2680 -0.0822 +37084POPC C313 2300 0.893 5.484 17.345 -0.8087 -0.3993 0.1143 +37084POPC H13X 2301 0.787 5.483 17.311 -1.3500 -1.1171 1.7240 +37084POPC H13Y 2302 0.900 5.404 17.421 -1.8440 -1.3704 -0.7828 +37084POPC C314 2303 0.978 5.468 17.218 -0.3585 -0.1200 -0.5419 +37084POPC H14X 2304 1.083 5.460 17.254 -0.3565 -1.0855 -0.7141 +37084POPC H14Y 2305 0.977 5.557 17.153 1.5277 -0.0783 -0.5575 +37084POPC C315 2306 0.936 5.336 17.148 -0.3407 -0.1437 -0.4496 +37084POPC H15X 2307 0.918 5.260 17.226 1.8682 -0.5432 -0.2525 +37084POPC H15Y 2308 1.021 5.300 17.086 -0.1685 -0.7197 0.1149 +37084POPC C316 2309 0.821 5.350 17.049 0.5128 0.2190 0.3018 +37084POPC H16X 2310 0.798 5.262 16.986 0.1455 0.2280 0.4174 +37084POPC H16Y 2311 0.833 5.443 16.989 -3.2328 0.3601 -0.4573 +37084POPC H16Z 2312 0.724 5.384 17.093 1.0773 0.4095 1.4363 +37085POPC N 2313 0.105 4.439 19.785 0.0823 -0.5635 -0.9430 +37085POPC C12 2314 0.143 4.514 19.658 -0.7315 0.7771 0.3605 +37085POPC H12A 2315 0.240 4.560 19.668 -1.9028 3.5440 -0.1853 +37085POPC H12B 2316 0.077 4.597 19.639 -1.3559 -0.3156 -2.9197 +37085POPC C13 2317 0.204 4.341 19.835 -0.1101 0.0011 0.0056 +37085POPC H13A 2318 0.286 4.396 19.879 -1.4360 2.2690 -0.2248 +37085POPC H13B 2319 0.163 4.281 19.915 1.3823 -0.8276 0.1777 +37085POPC H13C 2320 0.253 4.283 19.759 -0.2932 1.4447 -1.2650 +37085POPC C14 2321 0.071 4.533 19.903 -0.0108 -0.6559 -0.2360 +37085POPC H14A 2322 0.028 4.470 19.980 0.4296 0.5259 1.0278 +37085POPC H14B 2323 0.157 4.587 19.939 -0.4693 -0.1676 0.1583 +37085POPC H14C 2324 -0.003 4.608 19.878 -0.3877 -0.2029 1.9559 +37085POPC C15 2325 -0.029 4.373 19.767 0.3657 0.0475 0.0738 +37085POPC H15A 2326 -0.067 4.313 19.848 2.3554 1.0453 1.8225 +37085POPC H15B 2327 -0.023 4.306 19.682 0.4331 0.6590 -0.4137 +37085POPC H15C 2328 -0.102 4.448 19.742 0.6333 0.4688 0.5575 +37085POPC C11 2329 0.145 4.432 19.523 0.2378 -0.4796 0.1663 +37085POPC H11A 2330 0.162 4.497 19.435 0.0291 0.4115 0.7708 +37085POPC H11B 2331 0.051 4.380 19.495 0.7923 -0.9891 -0.7898 +37085POPC P 2332 0.390 4.372 19.494 -0.3389 -0.4023 0.0768 +37085POPC O13 2333 0.479 4.303 19.587 0.3245 -0.2455 0.1484 +37085POPC O14 2334 0.411 4.517 19.481 1.0787 0.3494 -0.4572 +37085POPC O12 2335 0.247 4.337 19.531 -0.5701 -0.6880 -0.2119 +37085POPC O11 2336 0.416 4.312 19.351 0.3357 -0.4038 0.1875 +37085POPC C1 2337 0.335 4.207 19.295 0.3039 0.3176 0.3304 +37085POPC HA 2338 0.238 4.200 19.349 0.0801 1.1138 0.0418 +37085POPC HB 2339 0.385 4.108 19.300 -1.4519 -0.5581 2.6886 +37085POPC C2 2340 0.291 4.239 19.153 -0.5433 0.2860 0.3115 +37085POPC HS 2341 0.198 4.181 19.135 -2.2767 2.4462 1.8078 +37085POPC O21 2342 0.400 4.201 19.063 0.2157 0.3243 0.0504 +37085POPC C21 2343 0.417 4.066 19.043 -0.6737 -0.3298 -0.2939 +37085POPC O22 2344 0.351 3.977 19.100 -0.2811 0.2568 0.1728 +37085POPC C22 2345 0.530 4.060 18.937 0.6041 0.2010 -0.3044 +37085POPC H2R 2346 0.605 3.987 18.973 -0.1679 -0.1740 0.6022 +37085POPC H2S 2347 0.574 4.161 18.926 -2.1269 1.7000 1.3959 +37085POPC C3 2348 0.253 4.383 19.144 0.2950 -0.2382 0.5651 +37085POPC HX 2349 0.338 4.446 19.176 0.0174 -1.3541 3.8571 +37085POPC HY 2350 0.172 4.413 19.214 1.8046 1.4673 1.6572 +37085POPC O31 2351 0.200 4.417 19.011 0.0801 0.4901 -0.3441 +37085POPC C31 2352 0.288 4.458 18.926 -0.1070 0.7283 -0.3587 +37085POPC O32 2353 0.403 4.491 18.949 0.0582 0.5985 -0.0326 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2370 0.144 4.277 18.361 1.1596 0.6420 0.7621 +37085POPC H7S 2371 0.176 4.103 18.357 1.4354 -0.2139 -4.6615 +37085POPC C28 2372 0.340 4.220 18.283 0.8024 0.9250 -0.3260 +37085POPC H8R 2373 0.295 4.192 18.185 2.8010 -0.2889 -0.9581 +37085POPC H8S 2374 0.412 4.137 18.304 -1.0311 -0.6656 0.0249 +37085POPC C29 2375 0.412 4.348 18.295 -1.1581 -0.0738 -0.3811 +37085POPC H91 2376 0.481 4.360 18.380 -1.2407 2.3235 -0.5894 +37085POPC C210 2377 0.397 4.458 18.210 0.1808 0.1486 0.8398 +37085POPC H101 2378 0.461 4.545 18.233 1.6195 -0.6063 -0.1279 +37085POPC C211 2379 0.316 4.462 18.080 -0.3816 -0.1144 -0.8931 +37085POPC H11R 2380 0.278 4.566 18.071 0.0822 0.2727 1.0821 +37085POPC H11S 2381 0.238 4.383 18.084 0.9855 -1.4955 1.0510 +37085POPC C212 2382 0.419 4.441 17.967 0.4950 0.0533 0.4042 +37085POPC H12R 2383 0.463 4.339 17.975 0.3537 -0.0910 -0.4615 +37085POPC H12S 2384 0.504 4.510 17.982 1.8689 -1.1389 -1.3784 +37085POPC C213 2385 0.353 4.454 17.826 -0.1458 0.4588 -0.0633 +37085POPC H13R 2386 0.320 4.558 17.806 -0.5654 0.1923 -0.8245 +37085POPC H13S 2387 0.264 4.388 17.824 0.4460 -0.4089 0.8954 +37085POPC C214 2388 0.435 4.400 17.711 0.2257 -0.1061 -0.5523 +37085POPC H14R 2389 0.431 4.290 17.724 -0.3583 0.0896 1.2717 +37085POPC H14S 2390 0.542 4.429 17.722 0.1233 -0.5595 2.5913 +37085POPC C215 2391 0.376 4.442 17.579 -0.7859 0.3208 -0.7610 +37085POPC H15R 2392 0.400 4.549 17.558 1.1968 -0.0246 -0.4962 +37085POPC H15S 2393 0.268 4.418 17.570 -0.5107 -0.8884 -1.0272 +37085POPC C216 2394 0.451 4.365 17.470 0.3746 -0.0406 0.2090 +37085POPC H16R 2395 0.395 4.270 17.454 -1.9131 1.0231 1.4555 +37085POPC H16S 2396 0.553 4.332 17.500 0.9499 0.2004 -1.3758 +37085POPC C217 2397 0.453 4.443 17.336 1.1017 0.3818 -0.2953 +37085POPC H17R 2398 0.533 4.519 17.353 -1.3622 2.6960 1.9395 +37085POPC H17S 2399 0.352 4.487 17.323 -0.1107 -0.8377 3.5186 +37085POPC C218 2400 0.484 4.350 17.219 0.1773 0.3198 0.8738 +37085POPC H18R 2401 0.395 4.290 17.192 -0.1682 1.1077 0.2058 +37085POPC H18S 2402 0.566 4.279 17.243 -1.7458 -2.3113 0.1053 +37085POPC H18T 2403 0.501 4.418 17.132 -0.7365 0.3869 0.7445 +37085POPC C33 2404 0.249 4.591 18.711 0.1404 0.3120 -0.0381 +37085POPC H3X 2405 0.359 4.601 18.703 0.3792 -1.4653 0.5508 +37085POPC H3Y 2406 0.210 4.677 18.770 -2.3349 -1.3186 0.8871 +37085POPC C34 2407 0.170 4.594 18.582 -0.4126 -0.5770 0.2450 +37085POPC H4X 2408 0.066 4.555 18.582 0.2599 -2.4811 0.3607 +37085POPC H4Y 2409 0.211 4.518 18.512 2.4760 0.4282 0.7257 +37085POPC C35 2410 0.170 4.729 18.513 -0.0560 -0.0811 0.4664 +37085POPC H5X 2411 0.272 4.772 18.511 -0.4906 1.0417 1.4392 +37085POPC H5Y 2412 0.115 4.795 18.583 0.5232 0.6422 0.2486 +37085POPC C36 2413 0.113 4.738 18.369 0.3754 -0.8671 -0.6711 +37085POPC H6X 2414 0.005 4.709 18.372 0.0214 0.4156 -0.5876 +37085POPC H6Y 2415 0.163 4.664 18.302 -0.7945 -2.2873 -0.0357 +37085POPC C37 2416 0.134 4.875 18.308 -0.4311 -0.1008 0.1998 +37085POPC H7X 2417 0.243 4.895 18.301 -0.4857 0.4341 0.7891 +37085POPC H7Y 2418 0.099 4.952 18.380 0.2335 2.4898 -2.0937 +37085POPC C38 2419 0.069 4.888 18.173 0.0263 -0.3069 -0.2137 +37085POPC H8X 2420 0.096 4.986 18.128 -1.2864 0.6065 0.9038 +37085POPC H8Y 2421 -0.041 4.892 18.188 0.0693 0.6687 -0.0889 +37085POPC C39 2422 0.101 4.787 18.072 -0.4503 0.1939 0.0678 +37085POPC H9X 2423 0.055 4.692 18.105 -0.1414 -0.8954 -2.4035 +37085POPC H9Y 2424 0.211 4.776 18.069 -0.2758 0.4990 2.8555 +37085POPC C310 2425 0.038 4.811 17.935 0.1996 -0.2928 0.3349 +37085POPC H10X 2426 0.106 4.878 17.878 -0.5341 -0.7997 -1.2023 +37085POPC H10Y 2427 -0.064 4.853 17.946 -0.2247 -1.0073 -0.6806 +37085POPC C311 2428 0.025 4.681 17.860 -0.5138 -0.2347 0.1645 +37085POPC H11X 2429 -0.019 4.606 17.928 -0.1700 0.0458 0.7041 +37085POPC H11Y 2430 0.130 4.649 17.839 -1.4283 -3.1421 -0.3655 +37085POPC C312 2431 -0.044 4.708 17.726 0.1775 -0.2650 0.3311 +37085POPC H12X 2432 0.021 4.786 17.680 -2.3641 1.3893 -0.6252 +37085POPC H12Y 2433 -0.144 4.750 17.750 1.1960 1.5632 1.6209 +37085POPC C313 2434 -0.046 4.595 17.631 -0.1156 0.6463 0.2458 +37085POPC H13X 2435 0.053 4.552 17.603 -1.6300 -2.6748 -0.4667 +37085POPC H13Y 2436 -0.094 4.623 17.535 0.4216 1.1438 0.1149 +37085POPC C314 2437 -0.122 4.475 17.683 0.0899 0.4834 0.0243 +37085POPC H14X 2438 -0.214 4.508 17.736 -0.4741 -0.0992 -0.5730 +37085POPC H14Y 2439 -0.060 4.450 17.771 0.9314 1.8226 -0.1589 +37085POPC C315 2440 -0.154 4.361 17.590 -0.1119 -0.5637 -0.5113 +37085POPC H15X 2441 -0.206 4.398 17.499 1.8606 -0.0875 -1.5245 +37085POPC H15Y 2442 -0.235 4.298 17.631 -0.3982 -2.0663 -3.1436 +37085POPC C316 2443 -0.032 4.277 17.538 0.9858 0.0713 -0.3920 +37085POPC H16X 2444 0.027 4.338 17.467 -1.2532 1.1347 -1.4382 +37085POPC H16Y 2445 -0.062 4.185 17.483 3.6863 -2.0825 1.4853 +37085POPC H16Z 2446 0.025 4.248 17.629 1.9315 0.7083 -0.7768 +37086POPC N 2447 0.652 3.913 19.588 0.1094 -0.3946 -0.3469 +37086POPC C12 2448 0.693 3.918 19.442 -0.2384 -0.3339 -0.1161 +37086POPC H12A 2449 0.778 3.853 19.436 -0.0923 -0.4770 2.3603 +37086POPC H12B 2450 0.728 4.019 19.424 1.2961 0.1220 4.1397 +37086POPC C13 2451 0.751 3.970 19.675 -0.0730 0.6029 0.2641 +37086POPC H13A 2452 0.777 4.068 19.637 0.4083 0.2178 -0.4177 +37086POPC H13B 2453 0.727 3.977 19.780 1.3178 -0.6373 0.7020 +37086POPC H13C 2454 0.837 3.905 19.687 -1.2805 -1.2412 -0.6408 +37086POPC C14 2455 0.515 3.986 19.609 0.2736 0.5504 0.4670 +37086POPC H14A 2456 0.441 3.920 19.568 -0.4693 0.5559 1.7598 +37086POPC H14B 2457 0.490 3.999 19.713 -0.4930 0.6103 0.2820 +37086POPC H14C 2458 0.517 4.081 19.556 -1.0568 0.8703 0.9548 +37086POPC C15 2459 0.620 3.769 19.630 -0.3246 -0.2029 -0.3449 +37086POPC H15A 2460 0.606 3.763 19.737 0.5492 0.1263 -0.2015 +37086POPC H15B 2461 0.710 3.712 19.610 -0.4692 -0.6081 0.1351 +37086POPC H15C 2462 0.534 3.732 19.575 0.0254 1.8619 -2.4338 +37086POPC C11 2463 0.599 3.861 19.337 0.3494 -0.1305 0.1291 +37086POPC H11A 2464 0.496 3.902 19.330 0.7615 1.0881 0.9066 +37086POPC H11B 2465 0.589 3.751 19.349 -0.1004 -0.1094 -0.0484 +37086POPC P 2466 0.808 3.811 19.189 0.2796 0.4722 -0.2545 +37086POPC O13 2467 0.831 3.716 19.301 -0.9500 -0.0150 0.0879 +37086POPC O14 2468 0.913 3.909 19.154 0.3105 -0.9430 0.6318 +37086POPC O12 2469 0.663 3.878 19.210 -0.1892 -0.4400 -0.2107 +37086POPC O11 2470 0.777 3.722 19.059 -0.1456 0.0142 0.1192 +37086POPC C1 2471 0.659 3.641 19.052 -1.1107 0.4101 0.1517 +37086POPC HA 2472 0.567 3.683 19.098 -1.2606 -0.6679 0.8702 +37086POPC HB 2473 0.686 3.561 19.124 0.7793 2.3833 1.8297 +37086POPC C2 2474 0.630 3.597 18.906 -0.3607 -1.0671 -0.4448 +37086POPC HS 2475 0.683 3.500 18.895 0.5438 -0.4450 -1.8691 +37086POPC O21 2476 0.669 3.698 18.802 -0.2929 -0.3966 0.0345 +37086POPC C21 2477 0.705 3.648 18.694 0.3837 0.6358 0.2824 +37086POPC O22 2478 0.727 3.529 18.672 -0.2697 0.4075 0.4275 +37086POPC C22 2479 0.725 3.758 18.588 0.3493 -0.2730 0.6134 +37086POPC H2R 2480 0.809 3.726 18.522 -0.6332 1.1013 -1.4361 +37086POPC H2S 2481 0.749 3.853 18.639 1.6454 -1.3615 2.1186 +37086POPC C3 2482 0.479 3.563 18.895 0.4817 0.2989 -0.6583 +37086POPC HX 2483 0.427 3.655 18.929 0.6144 1.3360 -3.0458 +37086POPC HY 2484 0.459 3.489 18.975 0.9541 1.0199 0.1388 +37086POPC O31 2485 0.431 3.537 18.766 -0.1216 -0.5432 0.1438 +37086POPC C31 2486 0.399 3.409 18.744 0.0292 0.4338 0.4932 +37086POPC O32 2487 0.396 3.323 18.828 0.6421 0.2804 0.0668 +37086POPC C32 2488 0.333 3.407 18.604 -0.0249 -0.4814 0.5239 +37086POPC H2X 2489 0.377 3.482 18.536 0.5565 0.7377 2.1800 +37086POPC H2Y 2490 0.229 3.440 18.628 -0.5418 -1.9971 0.5002 +37086POPC C23 2491 0.605 3.770 18.490 0.1047 0.2463 -0.4970 +37086POPC H3R 2492 0.530 3.839 18.534 0.9303 -0.1299 1.6464 +37086POPC H3S 2493 0.566 3.666 18.475 -1.1883 0.4141 1.3622 +37086POPC C24 2494 0.646 3.831 18.356 0.7047 -0.1556 0.1616 +37086POPC H4R 2495 0.737 3.787 18.310 1.2775 2.5686 -1.5758 +37086POPC H4S 2496 0.670 3.939 18.367 -1.2282 0.1677 1.5748 +37086POPC C25 2497 0.532 3.806 18.252 0.5931 0.2113 -0.1018 +37086POPC H5R 2498 0.437 3.840 18.299 0.9308 -0.0527 0.8070 +37086POPC H5S 2499 0.510 3.699 18.232 -1.1563 0.2782 1.2003 +37086POPC C26 2500 0.552 3.893 18.125 -0.1014 0.7992 0.2568 +37086POPC H6R 2501 0.639 3.852 18.070 0.5502 0.5291 1.4531 +37086POPC H6S 2502 0.577 3.998 18.151 2.6526 0.5074 -0.9055 +37086POPC C27 2503 0.426 3.894 18.042 0.0949 0.3735 0.4012 +37086POPC H7R 2504 0.345 3.920 18.114 -0.4383 -1.4005 0.4877 +37086POPC H7S 2505 0.404 3.797 17.993 -0.8608 0.3969 0.7556 +37086POPC C28 2506 0.431 4.008 17.940 0.2765 0.6069 0.1769 +37086POPC H8R 2507 0.430 4.108 17.990 -1.5734 -0.5706 2.6672 +37086POPC H8S 2508 0.338 4.012 17.879 0.0560 1.1954 0.5450 +37086POPC C29 2509 0.553 3.998 17.846 -0.2902 0.1453 0.2501 +37086POPC H91 2510 0.645 4.038 17.892 -0.4264 0.3281 0.3658 +37086POPC C210 2511 0.565 3.924 17.735 -0.4711 0.8208 1.3663 +37086POPC H101 2512 0.668 3.926 17.697 -0.5144 1.3537 1.2611 +37086POPC C211 2513 0.453 3.849 17.666 0.0978 -0.8999 -0.4850 +37086POPC H11R 2514 0.457 3.864 17.556 -2.6658 -2.8056 -0.9660 +37086POPC H11S 2515 0.349 3.879 17.693 0.6381 0.1962 0.4335 +37086POPC C212 2516 0.464 3.691 17.672 -0.4194 -0.4931 0.0048 +37086POPC H12R 2517 0.375 3.659 17.613 -0.8060 -0.0635 0.3539 +37086POPC H12S 2518 0.446 3.669 17.779 -0.9081 1.6403 0.4006 +37086POPC C213 2519 0.592 3.629 17.607 -0.2823 0.0468 -0.6464 +37086POPC H13R 2520 0.596 3.519 17.619 0.2145 0.3206 2.7771 +37086POPC H13S 2521 0.683 3.669 17.657 -0.0734 -2.0546 0.7559 +37086POPC C214 2522 0.612 3.650 17.454 -0.0438 0.5845 -0.6237 +37086POPC H14R 2523 0.709 3.600 17.434 -1.4101 -2.2502 -0.6235 +37086POPC H14S 2524 0.622 3.755 17.420 -2.9712 0.6606 -1.5658 +37086POPC C215 2525 0.506 3.588 17.364 0.1480 0.0403 0.4079 +37086POPC H15R 2526 0.417 3.654 17.356 0.2103 0.3163 1.7425 +37086POPC H15S 2527 0.461 3.501 17.417 2.6705 -1.1415 0.7647 +37086POPC C216 2528 0.552 3.551 17.224 -0.0666 -0.7826 0.2652 +37086POPC H16R 2529 0.634 3.475 17.227 0.4948 -0.3925 -2.5127 +37086POPC H16S 2530 0.585 3.644 17.173 1.8284 -0.1992 2.3944 +37086POPC C217 2531 0.441 3.493 17.145 -0.9687 -0.3248 -0.0986 +37086POPC H17R 2532 0.355 3.564 17.150 0.5890 1.5960 0.4797 +37086POPC H17S 2533 0.390 3.410 17.199 -2.3407 -0.7949 -2.0010 +37086POPC C218 2534 0.476 3.448 17.006 -0.2346 0.5958 0.1307 +37086POPC H18R 2535 0.548 3.519 16.960 -1.4138 1.8317 0.1464 +37086POPC H18S 2536 0.382 3.444 16.948 0.1582 -1.5594 -0.4628 +37086POPC H18T 2537 0.519 3.347 16.992 -0.8782 0.5957 -2.3089 +37086POPC C33 2538 0.328 3.260 18.545 -0.0169 0.3888 0.5306 +37086POPC H3X 2539 0.252 3.197 18.594 -1.0414 0.3239 -1.0822 +37086POPC H3Y 2540 0.429 3.213 18.541 -0.6681 -0.9403 -1.0784 +37086POPC C34 2541 0.283 3.270 18.394 -0.6512 0.0446 -0.2400 +37086POPC H4X 2542 0.348 3.335 18.332 0.3240 0.1289 0.8494 +37086POPC H4Y 2543 0.186 3.325 18.393 -1.2521 -0.9865 -0.3421 +37086POPC C35 2544 0.281 3.128 18.322 -0.0451 -0.0313 0.0037 +37086POPC H5X 2545 0.217 3.053 18.374 1.3710 -1.2113 0.1104 +37086POPC H5Y 2546 0.387 3.094 18.326 0.1174 0.3439 -1.0572 +37086POPC C36 2547 0.218 3.134 18.188 0.6244 -0.6665 0.1632 +37086POPC H6X 2548 0.231 3.036 18.137 -1.1379 -1.9317 2.0077 +37086POPC H6Y 2549 0.269 3.212 18.127 -1.4119 0.1871 -0.5655 +37086POPC C37 2550 0.068 3.170 18.174 -0.6614 -0.1343 -0.5685 +37086POPC H7X 2551 0.037 3.249 18.246 0.7369 1.3148 -1.5110 +37086POPC H7Y 2552 0.012 3.077 18.199 0.3809 -0.4641 0.6702 +37086POPC C38 2553 0.037 3.220 18.040 -0.2869 0.5107 0.4554 +37086POPC H8X 2554 0.121 3.284 18.005 -0.2497 -0.0196 -0.4584 +37086POPC H8Y 2555 -0.058 3.275 18.027 0.0184 0.8463 -0.4448 +37086POPC C39 2556 0.041 3.114 17.928 -0.3031 -0.2561 0.3222 +37086POPC H9X 2557 -0.010 3.022 17.966 0.6164 -0.2479 1.6296 +37086POPC H9Y 2558 0.144 3.076 17.915 -1.2963 -2.6567 -1.4019 +37086POPC C310 2559 -0.013 3.172 17.798 0.1662 0.2383 -0.4133 +37086POPC H10X 2560 0.071 3.221 17.744 0.1346 -0.2536 -0.9135 +37086POPC H10Y 2561 -0.096 3.241 17.823 0.3954 0.4068 -0.1023 +37086POPC C311 2562 -0.068 3.051 17.716 -0.5927 0.0671 0.3684 +37086POPC H11X 2563 -0.131 3.089 17.632 -1.0921 -1.7697 -0.1423 +37086POPC H11Y 2564 -0.144 3.001 17.780 -0.5996 -2.3641 -1.3931 +37086POPC C312 2565 0.035 2.948 17.664 -0.6023 -0.2939 -0.4163 +37086POPC H12X 2566 0.096 2.906 17.747 0.1967 1.1070 -0.2627 +37086POPC H12Y 2567 0.106 3.015 17.611 0.6376 -1.2793 -0.0618 +37086POPC C313 2568 -0.034 2.842 17.577 0.5287 0.6291 0.2877 +37086POPC H13X 2569 -0.123 2.799 17.628 0.2974 -1.7199 -1.9115 +37086POPC H13Y 2570 0.042 2.761 17.565 -1.0380 -1.1802 1.8262 +37086POPC C314 2571 -0.066 2.887 17.435 -0.0839 0.3428 -0.1558 +37086POPC H14X 2572 -0.076 2.996 17.417 -1.5183 0.5888 1.8324 +37086POPC H14Y 2573 -0.162 2.838 17.409 0.3857 -0.7498 0.0781 +37086POPC C315 2574 0.029 2.829 17.334 -0.1980 -0.5095 0.4559 +37086POPC H15X 2575 0.042 2.719 17.344 -2.9784 -1.0137 -0.5023 +37086POPC H15Y 2576 0.120 2.885 17.365 -0.8595 1.6574 -1.2996 +37086POPC C316 2577 -0.004 2.868 17.190 0.1665 0.3534 -0.0439 +37086POPC H16X 2578 0.087 2.860 17.127 -1.0235 -0.3191 -1.7269 +37086POPC H16Y 2579 -0.046 2.969 17.170 0.5208 0.6041 0.4447 +37086POPC H16Z 2580 -0.079 2.795 17.154 -0.1375 0.3121 0.6601 +37087POPC N 2581 0.551 6.687 19.268 0.5151 -0.1485 -0.1518 +37087POPC C12 2582 0.513 6.839 19.277 0.1121 -0.2842 0.6317 +37087POPC H12A 2583 0.500 6.874 19.378 -0.4044 0.8544 0.1926 +37087POPC H12B 2584 0.416 6.845 19.231 0.6396 -1.1104 -0.6547 +37087POPC C13 2585 0.580 6.649 19.130 -0.4013 -0.5045 -0.0407 +37087POPC H13A 2586 0.645 6.721 19.082 0.3061 -0.3042 1.1733 +37087POPC H13B 2587 0.627 6.552 19.120 -0.9316 -0.7296 -0.3918 +37087POPC H13C 2588 0.487 6.644 19.075 -0.1730 -2.0488 -0.3389 +37087POPC C14 2589 0.669 6.670 19.352 0.3191 -0.5144 0.0738 +37087POPC H14A 2590 0.750 6.736 19.328 0.9189 -1.9080 -1.9414 +37087POPC H14B 2591 0.643 6.679 19.457 1.4447 0.4761 0.2809 +37087POPC H14C 2592 0.721 6.576 19.343 2.3257 0.4642 0.8178 +37087POPC C15 2593 0.442 6.600 19.309 -0.5391 0.3543 -0.1201 +37087POPC H15A 2594 0.397 6.631 19.403 -1.5335 1.6811 -0.9936 +37087POPC H15B 2595 0.479 6.500 19.322 -1.7188 -0.0377 0.4304 +37087POPC H15C 2596 0.367 6.590 19.232 1.9156 -3.0280 -2.3028 +37087POPC C11 2597 0.616 6.938 19.206 0.0551 0.3521 0.2728 +37087POPC H11A 2598 0.571 7.040 19.205 0.6232 0.6111 1.0890 +37087POPC H11B 2599 0.640 6.915 19.100 1.4699 1.6780 0.2704 +37087POPC P 2600 0.861 7.030 19.227 0.0778 -0.0570 -0.1014 +37087POPC O13 2601 0.969 6.928 19.201 -0.2439 0.1508 -0.3882 +37087POPC O14 2602 0.894 7.127 19.335 -0.6478 0.2164 0.0637 +37087POPC O12 2603 0.735 6.952 19.284 0.4480 -0.3630 0.0548 +37087POPC O11 2604 0.802 7.096 19.098 0.1709 0.6269 0.7959 +37087POPC C1 2605 0.869 7.188 19.007 -0.1793 -0.0863 0.1224 +37087POPC HA 2606 0.976 7.202 19.033 -0.3299 2.3052 -0.3155 +37087POPC HB 2607 0.834 7.292 19.023 1.5635 0.9702 -2.2265 +37087POPC C2 2608 0.879 7.134 18.862 0.2521 0.4411 0.7916 +37087POPC HS 2609 0.939 7.198 18.795 0.6389 0.5314 1.2200 +37087POPC O21 2610 0.749 7.121 18.808 0.7109 0.1897 0.5136 +37087POPC C21 2611 0.663 7.221 18.798 -0.0363 0.4495 0.2622 +37087POPC O22 2612 0.685 7.333 18.838 0.0873 -0.2701 0.7189 +37087POPC C22 2613 0.522 7.174 18.756 -0.0055 0.4955 0.0135 +37087POPC H2R 2614 0.481 7.140 18.853 1.2187 1.9500 1.0869 +37087POPC H2S 2615 0.548 7.089 18.690 -0.0411 1.6449 -1.5516 +37087POPC C3 2616 0.951 6.991 18.871 0.4866 0.7383 0.8853 +37087POPC HX 2617 0.893 6.931 18.943 1.1204 0.6078 1.2953 +37087POPC HY 2618 1.050 7.016 18.916 0.4840 1.6086 0.4285 +37087POPC O31 2619 0.959 6.933 18.735 -1.0554 -0.5983 0.3926 +37087POPC C31 2620 1.069 6.867 18.706 -0.4472 0.2805 1.5891 +37087POPC O32 2621 1.164 6.857 18.775 0.0060 -0.4637 -0.0481 +37087POPC C32 2622 1.062 6.821 18.560 0.1610 -1.1495 -0.8659 +37087POPC H2X 2623 1.010 6.900 18.502 -0.9514 -3.1297 -2.6778 +37087POPC H2Y 2624 1.016 6.721 18.547 -0.6913 -0.7277 -1.1159 +37087POPC C23 2625 0.438 7.280 18.678 -0.9432 -0.0331 -0.6492 +37087POPC H3R 2626 0.422 7.378 18.727 0.0776 0.0311 -0.4248 +37087POPC H3S 2627 0.336 7.237 18.671 -1.2169 0.4152 0.4675 +37087POPC C24 2628 0.484 7.298 18.532 -0.7684 -0.4299 0.5491 +37087POPC H4R 2629 0.488 7.201 18.478 0.0196 -1.0232 1.6311 +37087POPC H4S 2630 0.589 7.335 18.528 -1.0127 0.1696 -2.8902 +37087POPC C25 2631 0.386 7.383 18.449 -0.0210 -0.1399 -0.1093 +37087POPC H5R 2632 0.369 7.486 18.486 0.0849 -0.2092 0.1379 +37087POPC H5S 2633 0.290 7.328 18.459 -0.3113 0.3985 0.0781 +37087POPC C26 2634 0.427 7.391 18.299 -0.4775 0.1929 -0.2069 +37087POPC H6R 2635 0.454 7.289 18.265 -0.0857 -0.2619 1.3574 +37087POPC H6S 2636 0.522 7.449 18.295 -0.6423 0.7445 2.0866 +37087POPC C27 2637 0.322 7.459 18.212 -0.1446 0.1170 0.2022 +37087POPC H7R 2638 0.279 7.550 18.260 -0.7031 0.3275 -0.6789 +37087POPC H7S 2639 0.244 7.382 18.193 0.0272 0.2676 -1.2344 +37087POPC C28 2640 0.370 7.520 18.080 -0.2766 0.6386 0.1367 +37087POPC H8R 2641 0.437 7.605 18.102 -0.7446 1.1956 -0.5503 +37087POPC H8S 2642 0.286 7.577 18.035 -1.8451 -0.8914 0.9788 +37087POPC C29 2643 0.430 7.418 17.985 0.1393 0.0385 -0.3441 +37087POPC H91 2644 0.517 7.365 18.025 -1.3747 -2.2193 0.1777 +37087POPC C210 2645 0.367 7.373 17.878 0.0991 -0.2469 -0.4536 +37087POPC H101 2646 0.411 7.290 17.821 -0.8297 -1.9830 1.2806 +37087POPC C211 2647 0.242 7.433 17.815 -0.3036 -0.0746 0.1306 +37087POPC H11R 2648 0.208 7.525 17.867 2.3021 0.8145 0.3655 +37087POPC H11S 2649 0.165 7.353 17.825 0.8622 -1.1492 0.9431 +37087POPC C212 2650 0.257 7.473 17.674 -0.4015 -0.0805 -0.0273 +37087POPC H12R 2651 0.165 7.522 17.636 1.3733 1.9426 -2.0425 +37087POPC H12S 2652 0.264 7.388 17.603 -1.5438 -2.6391 2.7159 +37087POPC C213 2653 0.373 7.573 17.652 -0.8362 -0.1886 -0.3368 +37087POPC H13R 2654 0.468 7.518 17.669 -0.4024 1.0563 1.5832 +37087POPC H13S 2655 0.376 7.638 17.743 0.2009 0.9059 -1.1246 +37087POPC C214 2656 0.378 7.653 17.523 0.5826 -0.0496 0.3306 +37087POPC H14R 2657 0.471 7.713 17.514 0.8112 -0.5202 -0.5365 +37087POPC H14S 2658 0.288 7.718 17.525 0.6782 0.0672 1.2590 +37087POPC C215 2659 0.361 7.562 17.398 0.3548 -0.5620 -0.0831 +37087POPC H15R 2660 0.254 7.531 17.400 -0.2540 0.8272 -3.6874 +37087POPC H15S 2661 0.430 7.476 17.387 0.9335 -0.1238 0.0699 +37087POPC C216 2662 0.384 7.647 17.273 0.2705 0.6340 0.0244 +37087POPC H16R 2663 0.318 7.737 17.275 -0.1503 0.3635 -0.9659 +37087POPC H16S 2664 0.346 7.584 17.189 0.4568 1.0069 -0.3435 +37087POPC C217 2665 0.532 7.694 17.244 0.1368 0.1818 0.2852 +37087POPC H17R 2666 0.596 7.605 17.265 -1.9489 -1.3362 0.4594 +37087POPC H17S 2667 0.579 7.765 17.316 -0.3545 -0.0102 0.8021 +37087POPC C218 2668 0.550 7.752 17.101 0.5968 0.2140 0.1293 +37087POPC H18R 2669 0.483 7.839 17.084 2.8961 2.2285 0.7396 +37087POPC H18S 2670 0.521 7.672 17.030 1.9189 0.4425 -0.7074 +37087POPC H18T 2671 0.652 7.791 17.083 -0.5541 1.9547 -3.4335 +37087POPC C33 2672 1.198 6.795 18.492 0.3747 -0.7575 -0.3173 +37087POPC H3X 2673 1.261 6.736 18.563 3.4136 1.3592 -1.0202 +37087POPC H3Y 2674 1.246 6.894 18.477 -2.1190 0.7979 1.2332 +37087POPC C34 2675 1.174 6.716 18.360 -0.4136 0.0234 -0.2988 +37087POPC H4X 2676 1.100 6.635 18.375 -1.8707 0.6156 -3.4496 +37087POPC H4Y 2677 1.268 6.669 18.324 -0.2597 0.1627 -0.0802 +37087POPC C35 2678 1.134 6.804 18.243 -0.0357 0.8618 -0.2128 +37087POPC H5X 2679 1.213 6.878 18.217 3.3440 -2.5741 -0.8204 +37087POPC H5Y 2680 1.042 6.857 18.272 -1.0065 -2.1012 2.6941 +37087POPC C36 2681 1.095 6.724 18.124 -0.3999 0.1150 0.4992 +37087POPC H6X 2682 1.009 6.655 18.142 -0.2852 -0.8217 -2.1054 +37087POPC H6Y 2683 1.184 6.661 18.106 -1.2840 -0.8384 -0.7364 +37087POPC C37 2684 1.072 6.808 17.998 -0.7437 0.6198 0.8619 +37087POPC H7X 2685 1.170 6.859 17.986 -0.5771 0.2302 0.5614 +37087POPC H7Y 2686 0.994 6.886 18.012 -0.1788 1.1615 1.0285 +37087POPC C38 2687 1.046 6.729 17.870 0.0865 -0.1905 0.4469 +37087POPC H8X 2688 1.078 6.623 17.874 1.1787 0.1335 0.7609 +37087POPC H8Y 2689 1.084 6.788 17.783 3.4816 -1.5002 0.8953 +37087POPC C39 2690 0.887 6.723 17.858 0.0534 -0.2661 0.9423 +37087POPC H9X 2691 0.850 6.825 17.836 2.0383 0.0546 -1.3181 +37087POPC H9Y 2692 0.860 6.693 17.962 0.8634 1.5698 1.7250 +37087POPC C310 2693 0.821 6.615 17.761 0.6701 -0.0613 0.1525 +37087POPC H10X 2694 0.716 6.645 17.745 0.5489 0.2516 1.4085 +37087POPC H10Y 2695 0.830 6.516 17.811 -0.7243 -1.0426 -1.4583 +37087POPC C311 2696 0.889 6.596 17.630 -0.3274 -0.4131 -0.5428 +37087POPC H11X 2697 0.836 6.514 17.577 0.2392 -0.4028 -1.1307 +37087POPC H11Y 2698 0.987 6.547 17.647 -0.3802 -1.1825 -2.3164 +37087POPC C312 2699 0.907 6.730 17.554 0.1803 0.8174 -0.7991 +37087POPC H12X 2700 0.945 6.814 17.617 -3.1991 2.2074 -0.4217 +37087POPC H12Y 2701 0.807 6.770 17.527 1.2705 2.7912 -2.1845 +37087POPC C313 2702 0.986 6.720 17.425 -0.2776 -0.1275 0.7289 +37087POPC H13X 2703 0.971 6.817 17.373 0.9678 0.1805 0.9220 +37087POPC H13Y 2704 0.951 6.638 17.359 -1.6023 -0.0065 1.2452 +37087POPC C314 2705 1.134 6.710 17.443 0.3535 -0.2948 0.2003 +37087POPC H14X 2706 1.155 6.625 17.511 -0.0166 0.2609 1.0265 +37087POPC H14Y 2707 1.160 6.787 17.519 -1.1117 -1.4512 1.9668 +37087POPC C315 2708 1.214 6.711 17.312 0.1300 -0.0026 0.0550 +37087POPC H15X 2709 1.319 6.718 17.346 -0.0502 0.6258 0.4929 +37087POPC H15Y 2710 1.197 6.806 17.258 0.1986 -0.2321 -0.3782 +37087POPC C316 2711 1.189 6.593 17.221 -0.2673 -0.2511 -0.5417 +37087POPC H16X 2712 1.082 6.566 17.216 -0.0665 -1.2693 0.2866 +37087POPC H16Y 2713 1.255 6.508 17.250 2.0904 0.8359 -2.3464 +37087POPC H16Z 2714 1.230 6.621 17.121 1.9103 -1.3049 -0.0044 +37088POPC N 2715 0.766 5.477 18.874 -0.4569 -0.4649 0.0645 +37088POPC C12 2716 0.728 5.616 18.920 -0.9707 -0.1472 0.3319 +37088POPC H12A 2717 0.630 5.640 18.881 -0.3087 -0.3683 -1.5866 +37088POPC H12B 2718 0.790 5.690 18.873 -0.1297 -0.4757 0.8913 +37088POPC C13 2719 0.668 5.377 18.934 -0.2155 -0.0502 -0.4970 +37088POPC H13A 2720 0.568 5.410 18.911 -0.2984 1.3243 1.4993 +37088POPC H13B 2721 0.693 5.278 18.900 -3.3030 -0.6571 -1.2930 +37088POPC H13C 2722 0.664 5.373 19.042 0.0963 -0.8137 -0.5100 +37088POPC C14 2723 0.770 5.464 18.730 -0.0725 -0.3226 -0.2208 +37088POPC H14A 2724 0.836 5.541 18.692 -0.6032 -0.7485 -2.1184 +37088POPC H14B 2725 0.826 5.376 18.701 -0.0323 0.0088 -1.1768 +37088POPC H14C 2726 0.676 5.453 18.678 -0.2182 -2.4540 0.4111 +37088POPC C15 2727 0.905 5.456 18.916 0.1720 0.1621 0.7159 +37088POPC H15A 2728 0.946 5.370 18.864 3.0216 2.3603 -0.9949 +37088POPC H15B 2729 0.901 5.444 19.023 -2.2091 1.7792 0.8726 +37088POPC H15C 2730 0.964 5.543 18.892 -2.1938 1.3298 -1.4402 +37088POPC C11 2731 0.708 5.647 19.068 0.2786 -0.3267 0.4022 +37088POPC H11A 2732 0.637 5.580 19.121 0.6558 1.2829 3.1248 +37088POPC H11B 2733 0.656 5.743 19.084 0.3091 -0.1491 -0.5274 +37088POPC P 2734 0.905 5.774 19.176 0.3101 0.2763 0.5055 +37088POPC O13 2735 1.047 5.737 19.186 0.0903 -0.2574 0.1859 +37088POPC O14 2736 0.840 5.829 19.297 0.1593 -0.0471 -0.0633 +37088POPC O12 2737 0.821 5.641 19.145 0.1238 0.1661 -1.1679 +37088POPC O11 2738 0.875 5.861 19.044 -0.4888 0.0914 -0.5977 +37088POPC C1 2739 0.981 5.883 18.940 0.3456 -0.1237 -0.3892 +37088POPC HA 2740 0.941 5.901 18.838 -0.4709 0.2546 -0.0093 +37088POPC HB 2741 1.047 5.795 18.922 -0.1042 -0.2309 -1.6271 +37088POPC C2 2742 1.079 5.992 18.982 0.6997 0.1673 0.5937 +37088POPC HS 2743 1.105 5.978 19.089 1.7077 2.4689 0.7339 +37088POPC O21 2744 1.026 6.128 18.972 0.4858 0.4342 0.7996 +37088POPC C21 2745 1.102 6.225 19.012 0.4856 -0.3428 0.5226 +37088POPC O22 2746 1.205 6.210 19.077 0.1204 -0.1431 0.3542 +37088POPC C22 2747 1.037 6.368 18.969 -0.7671 -0.0164 -0.3097 +37088POPC H2R 2748 0.964 6.392 19.049 -1.0956 -2.2857 0.1649 +37088POPC H2S 2749 0.981 6.355 18.875 0.2451 -0.0680 -0.9218 +37088POPC C3 2750 1.216 5.973 18.903 1.1209 0.2539 0.3400 +37088POPC HX 2751 1.257 5.871 18.920 0.2580 -0.1793 -0.1440 +37088POPC HY 2752 1.284 6.050 18.946 1.3412 0.5327 -0.4931 +37088POPC O31 2753 1.203 6.003 18.760 -0.0947 0.5860 0.2184 +37088POPC C31 2754 1.319 6.018 18.696 -0.3495 0.4926 0.4088 +37088POPC O32 2755 1.430 6.003 18.742 0.5634 0.6613 0.4945 +37088POPC C32 2756 1.290 6.044 18.545 0.6351 -0.1054 0.7611 +37088POPC H2X 2757 1.252 5.951 18.497 -2.8471 0.8450 1.3846 +37088POPC H2Y 2758 1.388 6.061 18.495 1.4046 0.4542 2.3858 +37088POPC C23 2759 1.143 6.474 18.942 0.2133 -0.1278 -0.5562 +37088POPC H3R 2760 1.185 6.501 19.041 -1.5974 0.1789 0.1676 +37088POPC H3S 2761 1.091 6.559 18.894 -0.2261 -0.2423 -0.2868 +37088POPC C24 2762 1.259 6.428 18.854 -0.0779 0.1602 0.3366 +37088POPC H4R 2763 1.223 6.397 18.754 1.2260 -4.0542 0.9485 +37088POPC H4S 2764 1.306 6.341 18.905 -0.0905 0.1823 0.3847 +37088POPC C25 2765 1.366 6.530 18.823 -0.2235 0.4614 -1.0940 +37088POPC H5R 2766 1.424 6.562 18.912 0.0885 0.3906 -1.2691 +37088POPC H5S 2767 1.321 6.624 18.786 0.9284 1.8584 0.8884 +37088POPC C26 2768 1.471 6.474 18.738 -0.1759 -0.0147 -0.3079 +37088POPC H6R 2769 1.520 6.558 18.686 1.4214 -1.4517 -1.2478 +37088POPC H6S 2770 1.441 6.410 18.651 1.6323 -0.9263 -0.3145 +37088POPC C27 2771 1.577 6.400 18.828 0.4085 -0.2842 -0.1629 +37088POPC H7R 2772 1.521 6.305 18.842 0.6675 -0.2463 1.3663 +37088POPC H7S 2773 1.582 6.452 18.926 -0.4203 -1.3837 0.4873 +37088POPC C28 2774 1.705 6.379 18.765 -0.3691 1.2716 0.0834 +37088POPC H8R 2775 1.781 6.365 18.845 -0.0573 -1.1651 -0.5581 +37088POPC H8S 2776 1.740 6.475 18.722 2.0203 0.3094 -0.2788 +37088POPC C29 2777 1.717 6.262 18.667 0.3118 0.1907 0.5389 +37088POPC H91 2778 1.711 6.164 18.717 0.2649 -0.2774 -0.3746 +37088POPC C210 2779 1.700 6.261 18.534 0.2705 -0.7395 -0.3887 +37088POPC H101 2780 1.718 6.174 18.469 2.6178 0.2810 -1.2143 +37088POPC C211 2781 1.663 6.373 18.448 -0.4754 -0.2586 -0.2064 +37088POPC H11R 2782 1.740 6.453 18.440 0.3605 -1.0475 -0.2214 +37088POPC H11S 2783 1.572 6.415 18.495 -0.1288 -1.4252 1.5693 +37088POPC C212 2784 1.647 6.347 18.301 -0.1754 0.3547 -0.6503 +37088POPC H12R 2785 1.611 6.444 18.259 -1.7779 0.2285 0.3523 +37088POPC H12S 2786 1.572 6.269 18.273 -1.6836 1.4885 0.0598 +37088POPC C213 2787 1.777 6.310 18.232 -0.1467 0.6626 0.4607 +37088POPC H13R 2788 1.787 6.202 18.254 -0.9522 0.7081 1.1036 +37088POPC H13S 2789 1.865 6.364 18.274 0.2482 0.8216 -0.5568 +37088POPC C214 2790 1.782 6.335 18.074 -0.1498 0.2983 0.0641 +37088POPC H14R 2791 1.769 6.445 18.073 2.1020 0.6265 -1.0825 +37088POPC H14S 2792 1.694 6.293 18.021 -1.2202 -0.1476 2.0841 +37088POPC C215 2793 1.918 6.294 18.012 0.2996 0.0217 0.2268 +37088POPC H15R 2794 1.926 6.185 18.028 2.5052 0.0653 -0.2552 +37088POPC H15S 2795 1.997 6.348 18.068 0.9708 -1.1279 0.4165 +37088POPC C216 2796 1.939 6.328 17.867 0.6866 -0.1871 -0.1512 +37088POPC H16R 2797 2.045 6.331 17.834 -0.1876 0.2491 -3.1948 +37088POPC H16S 2798 1.907 6.433 17.853 -0.2514 -0.4328 0.0565 +37088POPC C217 2799 1.871 6.231 17.776 0.3165 0.3601 0.0540 +37088POPC H17R 2800 1.765 6.199 17.788 1.0736 -1.8413 1.5002 +37088POPC H17S 2801 1.922 6.133 17.791 -0.1320 0.2705 1.0533 +37088POPC C218 2802 1.879 6.275 17.629 -0.1048 0.4646 0.1770 +37088POPC H18R 2803 1.828 6.372 17.609 1.5167 1.7137 1.7010 +37088POPC H18S 2804 1.833 6.193 17.571 1.9597 0.2067 -1.2176 +37088POPC H18T 2805 1.986 6.279 17.597 0.2419 1.1197 1.3617 +37088POPC C33 2806 1.192 6.160 18.518 -0.3055 -0.5225 0.2128 +37088POPC H3X 2807 1.181 6.213 18.614 1.1296 -0.9709 0.6419 +37088POPC H3Y 2808 1.091 6.119 18.495 0.1460 -0.9309 -1.1493 +37088POPC C34 2809 1.251 6.263 18.422 -0.0015 -0.1204 0.1629 +37088POPC H4X 2810 1.359 6.275 18.443 0.1969 -0.8392 -0.4183 +37088POPC H4Y 2811 1.192 6.356 18.439 1.2842 0.5711 1.0641 +37088POPC C35 2812 1.237 6.215 18.276 -0.4012 -0.1996 -0.1524 +37088POPC H5X 2813 1.136 6.172 18.254 -0.4673 0.5048 -1.2365 +37088POPC H5Y 2814 1.304 6.130 18.251 -1.8038 -1.5049 0.3141 +37088POPC C36 2815 1.261 6.325 18.175 -0.7378 -0.3912 0.3997 +37088POPC H6X 2816 1.349 6.387 18.205 1.4487 -2.6048 -1.0690 +37088POPC H6Y 2817 1.169 6.385 18.189 0.8685 1.8277 2.2066 +37088POPC C37 2818 1.270 6.264 18.038 -0.2005 0.0341 0.5340 +37088POPC H7X 2819 1.175 6.212 18.009 -1.1376 0.9879 1.8057 +37088POPC H7Y 2820 1.351 6.188 18.040 -0.9992 -0.8562 2.8089 +37088POPC C38 2821 1.302 6.368 17.929 -0.2981 0.2453 -0.1760 +37088POPC H8X 2822 1.410 6.394 17.937 0.3415 -2.3247 0.5734 +37088POPC H8Y 2823 1.241 6.461 17.934 1.9222 1.7693 0.1054 +37088POPC C39 2824 1.286 6.304 17.789 -0.1482 -0.5728 -0.5636 +37088POPC H9X 2825 1.180 6.273 17.775 -0.1152 -1.3402 0.6638 +37088POPC H9Y 2826 1.340 6.208 17.790 -0.0520 -0.5503 1.5855 +37088POPC C310 2827 1.314 6.395 17.666 0.2504 0.5790 0.0036 +37088POPC H10X 2828 1.275 6.497 17.690 1.3422 1.3223 -1.2565 +37088POPC H10Y 2829 1.250 6.363 17.581 1.1312 0.1303 -0.4970 +37088POPC C311 2830 1.461 6.418 17.619 -0.1169 1.0554 -0.3052 +37088POPC H11X 2831 1.502 6.319 17.592 -1.4874 1.1825 -3.2345 +37088POPC H11Y 2832 1.524 6.459 17.700 0.7099 -1.7975 0.5983 +37088POPC C312 2833 1.468 6.502 17.496 0.3580 0.0056 -0.4943 +37088POPC H12X 2834 1.431 6.603 17.524 -2.0976 -1.2608 1.2809 +37088POPC H12Y 2835 1.414 6.457 17.410 -0.5472 0.4832 -0.1832 +37088POPC C313 2836 1.617 6.517 17.451 -0.0377 -0.2327 0.3308 +37088POPC H13X 2837 1.658 6.419 17.419 -2.5170 -1.2235 0.0090 +37088POPC H13Y 2838 1.675 6.567 17.531 0.4127 -2.3897 1.4180 +37088POPC C314 2839 1.618 6.608 17.325 0.0682 -0.8117 -1.3674 +37088POPC H14X 2840 1.586 6.706 17.366 1.9987 -0.5514 -0.3511 +37088POPC H14Y 2841 1.556 6.557 17.248 0.4626 -1.4994 -1.2409 +37088POPC C315 2842 1.765 6.613 17.267 0.0214 -0.7397 0.2279 +37088POPC H15X 2843 1.794 6.509 17.243 -1.5319 -1.3100 0.7458 +37088POPC H15Y 2844 1.836 6.649 17.345 -0.5927 -0.2350 0.5704 +37088POPC C316 2845 1.763 6.714 17.145 -0.5912 0.6384 -0.1528 +37088POPC H16X 2846 1.855 6.705 17.082 -1.3238 -0.7761 -1.0718 +37088POPC H16Y 2847 1.752 6.819 17.180 -2.4685 0.1182 0.9712 +37088POPC H16Z 2848 1.679 6.699 17.074 -1.1519 1.4363 0.3293 +37089POPC N 2849 3.403 1.417 15.491 0.0171 0.2188 -0.6165 +37089POPC C12 2850 3.539 1.428 15.556 0.3091 0.2650 0.1347 +37089POPC H12A 2851 3.606 1.398 15.476 0.5766 1.7109 -0.2074 +37089POPC H12B 2852 3.541 1.353 15.633 2.0032 0.0259 -0.0916 +37089POPC C13 2853 3.363 1.273 15.456 -0.0806 -0.0410 0.1461 +37089POPC H13A 2854 3.445 1.232 15.399 0.1456 -0.0924 0.5013 +37089POPC H13B 2855 3.350 1.219 15.548 0.5667 1.4893 1.1872 +37089POPC H13C 2856 3.275 1.280 15.394 1.4332 4.4205 -1.9093 +37089POPC C14 2857 3.296 1.483 15.577 0.4366 -0.0451 -0.0484 +37089POPC H14A 2858 3.298 1.458 15.682 1.4459 -0.4330 -0.1493 +37089POPC H14B 2859 3.314 1.589 15.585 -2.7120 0.6393 -0.5141 +37089POPC H14C 2860 3.195 1.481 15.537 0.3762 1.2355 0.0063 +37089POPC C15 2861 3.412 1.489 15.362 0.2724 -0.3622 0.0961 +37089POPC H15A 2862 3.310 1.515 15.336 0.1725 0.9278 1.6418 +37089POPC H15B 2863 3.457 1.437 15.279 -0.5127 -0.1849 -0.4550 +37089POPC H15C 2864 3.469 1.580 15.370 0.5751 -0.2711 -2.3565 +37089POPC C11 2865 3.603 1.558 15.605 0.3682 0.1247 -0.2696 +37089POPC H11A 2866 3.580 1.637 15.529 1.3243 -0.2438 -0.9770 +37089POPC H11B 2867 3.714 1.551 15.608 0.3494 0.0281 0.2695 +37089POPC P 2868 3.553 1.531 15.859 0.2859 0.1645 -0.1930 +37089POPC O13 2869 3.666 1.574 15.939 0.7781 -0.3752 -0.0555 +37089POPC O14 2870 3.543 1.384 15.841 0.4895 0.1562 0.5170 +37089POPC O12 2871 3.545 1.609 15.721 0.1919 0.2263 -0.6016 +37089POPC O11 2872 3.423 1.590 15.922 0.3722 1.0333 0.0634 +37089POPC C1 2873 3.375 1.576 16.060 -0.1612 0.1247 0.3961 +37089POPC HA 2874 3.411 1.489 16.118 -0.3491 -1.7617 -2.1275 +37089POPC HB 2875 3.264 1.570 16.071 -0.2878 0.6893 -0.4605 +37089POPC C2 2876 3.413 1.699 16.139 0.5618 -0.0737 -0.1752 +37089POPC HS 2877 3.523 1.696 16.155 0.7384 3.2023 0.0114 +37089POPC O21 2878 3.340 1.698 16.263 0.2693 -0.5590 0.3622 +37089POPC C21 2879 3.405 1.729 16.371 0.0947 0.4637 -0.7404 +37089POPC O22 2880 3.528 1.740 16.383 -0.0770 0.1789 -0.0123 +37089POPC C22 2881 3.301 1.747 16.490 0.4389 -0.1725 0.1934 +37089POPC H2R 2882 3.328 1.667 16.562 1.5784 -0.5343 -0.6098 +37089POPC H2S 2883 3.199 1.744 16.445 1.0980 -0.2096 -1.3553 +37089POPC C3 2884 3.372 1.828 16.073 -0.1195 0.2337 -0.0491 +37089POPC HX 2885 3.262 1.830 16.058 -0.2451 -4.0492 -0.8561 +37089POPC HY 2886 3.413 1.820 15.969 0.2634 -3.7995 0.2716 +37089POPC O31 2887 3.415 1.952 16.131 -0.0411 0.2696 -0.9431 +37089POPC C31 2888 3.550 1.979 16.136 0.9725 0.4478 -0.0843 +37089POPC O32 2889 3.628 1.915 16.072 0.0528 0.6459 -0.2726 +37089POPC C32 2890 3.579 2.079 16.247 -0.1108 -0.4359 -0.5227 +37089POPC H2X 2891 3.558 2.033 16.346 0.5685 1.1258 0.3752 +37089POPC H2Y 2892 3.513 2.168 16.249 1.7962 1.0384 1.5154 +37089POPC C23 2893 3.327 1.885 16.548 0.0101 -0.2221 -0.0014 +37089POPC H3R 2894 3.434 1.900 16.569 -0.1778 0.6966 0.3491 +37089POPC H3S 2895 3.272 1.890 16.644 1.1905 -0.9297 0.7280 +37089POPC C24 2896 3.271 1.992 16.458 -0.1243 -0.3951 0.4123 +37089POPC H4R 2897 3.160 1.995 16.457 -0.1519 -1.2095 -0.8585 +37089POPC H4S 2898 3.290 1.978 16.350 -0.7920 2.4469 -0.1478 +37089POPC C25 2899 3.323 2.127 16.509 -0.2538 -0.3190 0.2407 +37089POPC H5R 2900 3.301 2.205 16.433 0.5111 2.7752 2.9665 +37089POPC H5S 2901 3.430 2.129 16.537 -0.5383 0.1302 1.3575 +37089POPC C26 2902 3.240 2.182 16.626 -0.2577 0.7430 -0.4395 +37089POPC H6R 2903 3.241 2.107 16.708 -0.2988 1.9806 0.7452 +37089POPC H6S 2904 3.134 2.187 16.595 0.1544 -0.8563 -2.2661 +37089POPC C27 2905 3.290 2.311 16.690 -0.4215 -0.2439 -0.7967 +37089POPC H7R 2906 3.315 2.380 16.606 -0.0764 0.4640 -0.1192 +37089POPC H7S 2907 3.387 2.286 16.738 -0.6583 -0.5077 -0.4515 +37089POPC C28 2908 3.204 2.374 16.803 0.8826 -0.4689 -0.5442 +37089POPC H8R 2909 3.272 2.434 16.868 0.2140 1.4997 -1.5790 +37089POPC H8S 2910 3.152 2.301 16.869 0.8143 0.8513 0.9199 +37089POPC C29 2911 3.102 2.469 16.747 -0.0477 -0.2271 -0.1583 +37089POPC H91 2912 3.032 2.405 16.691 -1.3727 -0.3311 1.5423 +37089POPC C210 2913 3.070 2.595 16.768 -0.4022 -1.0555 -0.3565 +37089POPC H101 2914 2.991 2.642 16.708 -0.7140 -1.2691 -0.1117 +37089POPC C211 2915 3.149 2.686 16.854 0.0603 0.2194 -0.4183 +37089POPC H11R 2916 3.133 2.793 16.827 0.2721 0.7172 1.3167 +37089POPC H11S 2917 3.257 2.663 16.843 0.0593 0.3888 -0.8130 +37089POPC C212 2918 3.115 2.666 17.004 0.4505 -0.1992 0.3930 +37089POPC H12R 2919 3.178 2.585 17.046 -0.6249 -0.2369 2.0206 +37089POPC H12S 2920 3.010 2.633 17.018 0.0399 1.2869 1.1021 +37089POPC C213 2921 3.123 2.797 17.074 -0.5856 0.9578 0.1243 +37089POPC H13R 2922 3.039 2.848 17.023 -1.1008 0.5352 0.5310 +37089POPC H13S 2923 3.216 2.856 17.067 -1.0472 2.1661 2.8619 +37089POPC C214 2924 3.081 2.777 17.223 -0.9325 -1.2066 -0.2462 +37089POPC H14R 2925 3.133 2.692 17.272 0.7748 0.2467 0.5870 +37089POPC H14S 2926 2.971 2.769 17.230 -0.9763 0.3500 1.6224 +37089POPC C215 2927 3.120 2.899 17.312 -0.3898 -0.6465 0.4206 +37089POPC H15R 2928 3.097 2.998 17.268 -1.8731 -1.1137 0.1022 +37089POPC H15S 2929 3.229 2.902 17.333 -0.4537 -1.7818 1.0448 +37089POPC C216 2930 3.033 2.881 17.439 -0.6093 0.4320 -0.3644 +37089POPC H16R 2931 3.055 2.780 17.478 0.4999 1.4761 1.9075 +37089POPC H16S 2932 2.924 2.892 17.418 -0.6005 1.0986 -0.1074 +37089POPC C217 2933 3.067 2.982 17.549 -0.1891 -0.3357 0.1055 +37089POPC H17R 2934 2.978 2.978 17.615 -3.3095 1.9878 -3.5051 +37089POPC H17S 2935 3.075 3.084 17.506 0.5342 -1.1787 -1.8622 +37089POPC C218 2936 3.206 2.952 17.616 -0.2524 -0.1545 0.3609 +37089POPC H18R 2937 3.231 3.056 17.646 -1.4676 -0.0036 0.9234 +37089POPC H18S 2938 3.273 2.905 17.541 -0.8764 0.1649 -0.4127 +37089POPC H18T 2939 3.192 2.889 17.706 -1.3275 -0.8958 -0.3093 +37089POPC C33 2940 3.733 2.114 16.248 0.2556 -0.4355 -0.0391 +37089POPC H3X 2941 3.757 2.158 16.149 0.3617 -1.1087 -0.3154 +37089POPC H3Y 2942 3.789 2.019 16.262 -2.3205 -1.9000 0.9722 +37089POPC C34 2943 3.764 2.218 16.361 -0.0958 -0.4947 -0.4193 +37089POPC H4X 2944 3.874 2.230 16.372 -0.3277 -0.1272 2.1697 +37089POPC H4Y 2945 3.726 2.180 16.458 -0.8474 0.7646 -0.1972 +37089POPC C35 2946 3.709 2.351 16.310 -0.2238 0.3273 0.2258 +37089POPC H5X 2947 3.602 2.333 16.290 0.3113 -1.1909 -1.6465 +37089POPC H5Y 2948 3.769 2.370 16.218 -0.1096 -0.5314 0.1127 +37089POPC C36 2949 3.724 2.475 16.406 -0.1631 0.3985 0.4092 +37089POPC H6X 2950 3.744 2.568 16.349 -1.3440 0.4875 0.1144 +37089POPC H6Y 2951 3.813 2.453 16.468 -0.3930 -1.8117 0.0385 +37089POPC C37 2952 3.595 2.512 16.490 0.0181 0.2481 -0.4230 +37089POPC H7X 2953 3.580 2.430 16.563 -0.0029 -0.2787 -1.0131 +37089POPC H7Y 2954 3.502 2.532 16.432 0.9480 3.7998 -0.9365 +37089POPC C38 2955 3.605 2.641 16.567 -0.0455 0.9911 -0.3409 +37089POPC H8X 2956 3.601 2.735 16.508 0.6395 1.4101 0.2621 +37089POPC H8Y 2957 3.698 2.647 16.627 0.4530 0.4329 -1.0415 +37089POPC C39 2958 3.483 2.645 16.669 -0.1761 -0.4822 0.1908 +37089POPC H9X 2959 3.477 2.549 16.724 -0.1355 0.1585 1.3268 +37089POPC H9Y 2960 3.393 2.669 16.608 0.9174 2.5587 -0.3930 +37089POPC C310 2961 3.508 2.749 16.781 0.5254 -0.0348 -0.8125 +37089POPC H10X 2962 3.416 2.795 16.823 0.1286 -0.7276 -0.9009 +37089POPC H10Y 2963 3.562 2.833 16.733 -1.1302 -0.2717 -3.2292 +37089POPC C311 2964 3.579 2.679 16.904 -0.0133 0.1925 0.1435 +37089POPC H11X 2965 3.620 2.755 16.973 -1.4754 1.2771 -0.1217 +37089POPC H11Y 2966 3.663 2.616 16.869 0.4428 -0.6171 2.5418 +37089POPC C312 2967 3.487 2.591 16.992 -0.4886 -0.3063 0.7826 +37089POPC H12X 2968 3.443 2.504 16.941 -0.3939 1.4254 -2.5140 +37089POPC H12Y 2969 3.405 2.652 17.036 0.2481 1.4934 -0.1821 +37089POPC C313 2970 3.567 2.544 17.112 -0.6144 -0.4297 -0.3451 +37089POPC H13X 2971 3.492 2.500 17.181 0.3053 -0.4327 0.6821 +37089POPC H13Y 2972 3.643 2.617 17.147 1.7366 -1.8171 -2.2664 +37089POPC C314 2973 3.652 2.422 17.081 -0.2387 -0.4901 -0.2629 +37089POPC H14X 2974 3.722 2.448 16.998 -0.2205 -2.2727 -0.8629 +37089POPC H14Y 2975 3.589 2.340 17.039 -0.8548 0.1626 -0.6417 +37089POPC C315 2976 3.724 2.372 17.206 -0.2413 -0.1907 0.2300 +37089POPC H15X 2977 3.780 2.458 17.250 2.5367 -1.9833 0.4692 +37089POPC H15Y 2978 3.804 2.302 17.174 -0.4324 0.4574 -1.7567 +37089POPC C316 2979 3.631 2.312 17.306 0.8017 0.8142 0.4471 +37089POPC H16X 2980 3.550 2.250 17.261 0.3181 1.3001 0.6337 +37089POPC H16Y 2981 3.576 2.393 17.359 -0.8064 0.6346 -0.8698 +37089POPC H16Z 2982 3.673 2.240 17.379 0.3712 0.5900 0.4773 +37090POPC N 2983 8.244 10.207 16.326 -0.1497 -0.4799 0.5336 +37090POPC C12 2984 8.354 10.111 16.285 -0.0735 -0.8094 0.3404 +37090POPC H12A 2985 8.433 10.160 16.230 1.1774 -1.8668 1.1118 +37090POPC H12B 2986 8.299 10.047 16.217 -3.8146 1.5790 0.8727 +37090POPC C13 2987 8.137 10.120 16.382 -0.5802 0.2682 0.1376 +37090POPC H13A 2988 8.064 10.188 16.425 -0.6015 3.2609 -3.9926 +37090POPC H13B 2989 8.105 10.062 16.297 1.1586 -0.2945 -0.1726 +37090POPC H13C 2990 8.176 10.049 16.454 0.0413 -1.7062 -2.0319 +37090POPC C14 2991 8.280 10.296 16.439 0.2369 -0.3734 -0.3970 +37090POPC H14A 2992 8.363 10.361 16.413 0.9371 -0.3506 1.6826 +37090POPC H14B 2993 8.196 10.352 16.478 -0.5643 -2.5925 1.2510 +37090POPC H14C 2994 8.321 10.240 16.522 0.3684 1.7905 1.0913 +37090POPC C15 2995 8.188 10.293 16.215 -0.3486 -0.1819 -0.6294 +37090POPC H15A 2996 8.111 10.361 16.249 0.7792 1.1634 -0.6490 +37090POPC H15B 2997 8.147 10.236 16.133 0.3230 -2.1421 0.3328 +37090POPC H15C 2998 8.261 10.356 16.166 -1.6535 -0.1515 -2.6611 +37090POPC C11 2999 8.429 10.034 16.404 0.9213 0.0850 0.3423 +37090POPC H11A 3000 8.498 10.109 16.450 0.7204 -0.2927 1.2727 +37090POPC H11B 3001 8.483 9.956 16.345 -1.1607 0.2566 -1.9649 +37090POPC P 3002 8.379 9.936 16.643 -0.0961 0.0151 0.1218 +37090POPC O13 3003 8.419 9.791 16.640 -0.6616 -0.6879 0.2774 +37090POPC O14 3004 8.268 9.965 16.739 -0.0228 -0.3088 0.3413 +37090POPC O12 3005 8.339 9.974 16.495 0.5068 -0.7414 0.1255 +37090POPC O11 3006 8.500 10.032 16.671 -0.0269 0.8516 0.7383 +37090POPC C1 3007 8.637 9.993 16.658 0.4453 -0.3026 -0.0782 +37090POPC HA 3008 8.690 10.089 16.640 -2.1629 1.0784 -1.0477 +37090POPC HB 3009 8.650 9.920 16.575 0.2558 1.0151 -1.3100 +37090POPC C2 3010 8.690 9.918 16.785 -0.1535 -0.3934 0.0103 +37090POPC HS 3011 8.656 9.813 16.778 -0.7071 -0.3203 1.3658 +37090POPC O21 3012 8.638 9.982 16.902 -0.8407 -0.0829 -0.2788 +37090POPC C21 3013 8.641 9.901 17.003 0.2847 0.2552 -0.0281 +37090POPC O22 3014 8.660 9.781 16.994 0.2168 -0.4421 -0.4906 +37090POPC C22 3015 8.600 9.977 17.130 0.5227 0.2721 -0.6690 +37090POPC H2R 3016 8.578 9.903 17.210 -0.1339 -1.9193 -2.7490 +37090POPC H2S 3017 8.513 10.040 17.103 0.6078 0.3122 -0.8608 +37090POPC C3 3018 8.845 9.931 16.780 0.0385 -0.3571 -0.0608 +37090POPC HX 3019 8.865 10.038 16.803 -1.0340 -0.8652 3.8386 +37090POPC HY 3020 8.889 9.913 16.679 0.4518 -0.1569 0.0789 +37090POPC O31 3021 8.921 9.865 16.888 -0.1968 -0.1984 0.2417 +37090POPC C31 3022 8.923 9.728 16.868 -0.3426 -0.4093 0.6526 +37090POPC O32 3023 8.883 9.672 16.765 0.1339 -0.2390 -0.1870 +37090POPC C32 3024 8.962 9.645 16.992 -0.6143 -0.3883 -0.0852 +37090POPC H2X 3025 8.932 9.705 17.080 -0.3658 -0.3324 -0.0356 +37090POPC H2Y 3026 9.069 9.617 16.983 -0.2786 0.3470 1.3620 +37090POPC C23 3027 8.711 10.081 17.161 -0.1487 -0.6542 0.1193 +37090POPC H3R 3028 8.668 10.176 17.198 0.5477 -0.7259 1.1500 +37090POPC H3S 3029 8.761 10.100 17.064 1.5159 -1.5766 0.7541 +37090POPC C24 3030 8.821 10.025 17.257 0.0738 -0.1899 0.0386 +37090POPC H4R 3031 8.836 9.915 17.248 -0.2826 -0.3115 0.8594 +37090POPC H4S 3032 8.794 10.058 17.359 -1.4227 -1.4531 0.0883 +37090POPC C25 3033 8.961 10.073 17.216 0.1490 -0.5150 0.0296 +37090POPC H5R 3034 8.963 10.181 17.192 0.1506 -0.4179 0.4581 +37090POPC H5S 3035 8.988 10.026 17.119 0.1465 0.2922 -0.3664 +37090POPC C26 3036 9.064 10.038 17.335 -0.2395 -0.2749 -0.4782 +37090POPC H6R 3037 9.165 10.076 17.307 0.4162 -2.3672 -1.1086 +37090POPC H6S 3038 9.064 9.927 17.343 -3.7901 -0.4725 -1.3139 +37090POPC C27 3039 9.034 10.097 17.475 -0.1631 -0.8700 -0.4491 +37090POPC H7R 3040 8.946 10.042 17.515 0.0093 -0.2209 0.8914 +37090POPC H7S 3041 9.023 10.207 17.471 2.9242 -0.4686 -0.0805 +37090POPC C28 3042 9.153 10.073 17.569 -0.2805 0.4175 -0.0794 +37090POPC H8R 3043 9.237 10.118 17.511 -2.0539 3.4648 -0.4695 +37090POPC H8S 3044 9.166 9.963 17.579 2.0184 0.6061 -0.4203 +37090POPC C29 3045 9.151 10.116 17.710 -0.0335 0.1347 0.2633 +37090POPC H91 3046 9.086 10.059 17.778 0.9257 1.0042 1.9703 +37090POPC C210 3047 9.216 10.220 17.763 0.6679 -0.6404 0.6096 +37090POPC H101 3048 9.215 10.247 17.869 1.2534 0.7219 0.2918 +37090POPC C211 3049 9.314 10.314 17.705 0.0764 -0.4144 -0.2588 +37090POPC H11R 3050 9.327 10.304 17.595 0.9536 -0.1962 -0.1799 +37090POPC H11S 3051 9.416 10.305 17.748 -0.3397 0.6020 1.0161 +37090POPC C212 3052 9.262 10.456 17.742 -0.1260 0.1491 -0.0022 +37090POPC H12R 3053 9.330 10.529 17.693 0.7107 0.2301 1.2513 +37090POPC H12S 3054 9.266 10.472 17.852 0.3061 0.0303 0.0005 +37090POPC C213 3055 9.121 10.493 17.699 -0.2688 -0.5631 0.5812 +37090POPC H13R 3056 9.053 10.408 17.721 0.0009 -1.2523 -1.0491 +37090POPC H13S 3057 9.128 10.500 17.588 -0.1470 -1.0220 0.5615 +37090POPC C214 3058 9.078 10.626 17.763 0.5856 -0.2224 0.1419 +37090POPC H14R 3059 9.156 10.703 17.750 -1.0346 1.9181 2.1410 +37090POPC H14S 3060 9.061 10.609 17.872 -1.4987 -0.5998 -0.1866 +37090POPC C215 3061 8.949 10.674 17.699 0.0284 -0.4159 0.1965 +37090POPC H15R 3062 8.881 10.588 17.683 2.1828 -1.7240 -2.8459 +37090POPC H15S 3063 8.959 10.718 17.598 -0.5245 2.2986 1.2397 +37090POPC C216 3064 8.867 10.781 17.778 0.1326 0.1920 -0.1848 +37090POPC H16R 3065 8.828 10.727 17.866 1.6344 1.9472 1.6587 +37090POPC H16S 3066 8.777 10.812 17.722 0.4613 0.5431 -0.5252 +37090POPC C217 3067 8.944 10.908 17.827 -0.1877 0.0057 0.3285 +37090POPC H17R 3068 8.954 10.978 17.741 0.7686 -0.3419 0.1496 +37090POPC H17S 3069 9.044 10.875 17.861 -0.2707 1.3877 2.0634 +37090POPC C218 3070 8.872 10.982 17.947 -0.1221 -0.6959 0.1783 +37090POPC H18R 3071 8.881 10.914 18.034 3.5507 -1.5701 -0.7199 +37090POPC H18S 3072 8.763 10.997 17.929 -0.2788 1.5567 2.4159 +37090POPC H18T 3073 8.921 11.076 17.981 0.0326 -0.5565 -0.4066 +37090POPC C33 3074 8.882 9.514 17.001 -0.0176 0.4832 -0.4555 +37090POPC H3X 3075 8.875 9.463 16.903 -1.8823 -0.8755 0.3410 +37090POPC H3Y 3076 8.783 9.557 17.027 0.1761 0.3436 0.5536 +37090POPC C34 3077 8.936 9.418 17.106 -0.1113 0.3263 0.3185 +37090POPC H4X 3078 9.039 9.443 17.138 -0.2220 0.2668 0.7380 +37090POPC H4Y 3079 8.929 9.317 17.061 -2.7849 -0.2014 1.7015 +37090POPC C35 3080 8.846 9.399 17.227 0.4380 -0.1255 0.4233 +37090POPC H5X 3081 8.746 9.367 17.191 0.1651 0.5032 0.6024 +37090POPC H5Y 3082 8.832 9.498 17.277 -1.9973 -0.2473 0.1067 +37090POPC C36 3083 8.915 9.306 17.328 -0.3690 0.2449 0.3906 +37090POPC H6X 3084 9.019 9.344 17.341 -0.0470 -0.4319 -0.1629 +37090POPC H6Y 3085 8.927 9.205 17.284 -0.5803 1.2054 -2.0027 +37090POPC C37 3086 8.837 9.280 17.460 0.1126 -0.2225 0.3831 +37090POPC H7X 3087 8.750 9.212 17.445 -1.8261 1.8198 1.7557 +37090POPC H7Y 3088 8.791 9.377 17.488 1.5251 0.0523 1.9442 +37090POPC C38 3089 8.931 9.229 17.564 -1.3422 -0.7131 -0.2231 +37090POPC H8X 3090 9.027 9.279 17.540 -2.3534 0.4569 -2.0729 +37090POPC H8Y 3091 8.946 9.121 17.543 -2.0652 -0.7162 -0.7660 +37090POPC C39 3092 8.886 9.246 17.706 0.3382 0.2367 0.3578 +37090POPC H9X 3093 8.792 9.186 17.712 -0.5822 1.1742 -2.9116 +37090POPC H9Y 3094 8.873 9.354 17.726 1.1266 0.6348 -1.1576 +37090POPC C310 3095 8.986 9.191 17.810 0.0092 0.2576 0.2387 +37090POPC H10X 3096 9.079 9.251 17.806 -0.2723 0.6642 -0.3453 +37090POPC H10Y 3097 9.026 9.093 17.778 -0.3507 0.1824 0.0159 +37090POPC C311 3098 8.930 9.170 17.951 -0.2426 -1.2392 -0.5105 +37090POPC H11X 3099 8.850 9.093 17.945 -1.1384 -0.4178 0.4538 +37090POPC H11Y 3100 8.887 9.269 17.976 0.1924 -1.1364 -0.1575 +37090POPC C312 3101 9.026 9.135 18.064 1.0715 0.2212 0.8040 +37090POPC H12X 3102 8.989 9.159 18.166 0.8302 0.3134 0.6967 +37090POPC H12Y 3103 9.128 9.176 18.045 1.2820 -1.1993 -1.5618 +37090POPC C313 3104 9.041 8.981 18.057 -0.5653 -0.0001 -0.2199 +37090POPC H13X 3105 9.088 8.933 17.968 0.6012 -1.1516 0.9585 +37090POPC H13Y 3106 8.943 8.929 18.062 0.2123 -1.4885 0.2953 +37090POPC C314 3107 9.118 8.935 18.184 0.2338 -0.5990 0.1297 +37090POPC H14X 3108 9.055 8.970 18.269 -2.5374 -2.1412 -1.1593 +37090POPC H14Y 3109 9.218 8.983 18.188 -0.1454 0.1292 1.1054 +37090POPC C315 3110 9.151 8.779 18.194 -0.6483 -0.5686 -0.7947 +37090POPC H15X 3111 9.207 8.748 18.103 1.1272 -0.2894 0.1571 +37090POPC H15Y 3112 9.056 8.723 18.202 -1.0370 -0.3559 -3.2220 +37090POPC C316 3113 9.247 8.753 18.316 -0.1829 -0.1789 0.1365 +37090POPC H16X 3114 9.337 8.816 18.298 -0.2837 -0.1160 -0.1393 +37090POPC H16Y 3115 9.280 8.647 18.320 -0.5360 -0.2878 0.2198 +37090POPC H16Z 3116 9.197 8.778 18.412 -0.4241 -0.3476 0.0581 +37091POPC N 3117 7.966 2.057 16.079 -0.1211 0.5603 1.0281 +37091POPC C12 3118 7.883 2.131 16.178 0.0494 -0.5120 -0.8093 +37091POPC H12A 3119 7.926 2.135 16.278 -0.6916 -0.7398 -0.4722 +37091POPC H12B 3120 7.788 2.081 16.193 -0.0534 -0.0573 0.1714 +37091POPC C13 3121 8.107 2.095 16.073 -0.1677 -0.8262 0.2996 +37091POPC H13A 3122 8.170 2.011 16.047 0.8383 0.4384 -1.5434 +37091POPC H13B 3123 8.125 2.181 16.011 -0.1871 -1.4096 -0.5271 +37091POPC H13C 3124 8.143 2.115 16.173 -0.2532 -1.0108 0.3676 +37091POPC C14 3125 7.972 1.909 16.110 0.0114 0.1295 -0.6559 +37091POPC H14A 3126 8.027 1.840 16.048 -0.7933 -1.8611 0.7098 +37091POPC H14B 3127 8.006 1.895 16.211 -0.0406 -3.7235 -0.9996 +37091POPC H14C 3128 7.873 1.865 16.108 0.6240 -1.3423 0.0424 +37091POPC C15 3129 7.920 2.074 15.930 0.1809 -0.1636 -1.0825 +37091POPC H15A 3130 7.968 2.005 15.862 0.3470 -0.9548 -0.1836 +37091POPC H15B 3131 7.939 2.177 15.902 -0.0669 -0.4111 -2.2011 +37091POPC H15C 3132 7.816 2.047 15.923 -0.6521 1.9180 1.4710 +37091POPC C11 3133 7.865 2.281 16.147 0.0141 0.3886 -0.1394 +37091POPC H11A 3134 7.795 2.311 16.229 -0.6931 -3.6540 0.9826 +37091POPC H11B 3135 7.811 2.300 16.052 1.6091 0.9376 -0.9692 +37091POPC P 3136 8.055 2.405 16.279 -0.0406 -0.5617 0.0655 +37091POPC O13 3137 8.149 2.519 16.249 0.0129 -0.5877 0.0873 +37091POPC O14 3138 8.111 2.290 16.349 -0.2336 -0.2015 0.6702 +37091POPC O12 3139 7.984 2.350 16.142 0.0467 0.0111 -0.7881 +37091POPC O11 3140 7.937 2.471 16.368 -0.0490 0.1179 -0.1462 +37091POPC C1 3141 7.891 2.603 16.331 0.6411 0.4098 0.0105 +37091POPC HA 3142 7.783 2.607 16.358 1.0525 0.0206 1.8477 +37091POPC HB 3143 7.894 2.615 16.220 0.6807 -2.1818 -0.3271 +37091POPC C2 3144 7.955 2.720 16.411 -0.1277 0.3821 0.2883 +37091POPC HS 3145 8.063 2.733 16.387 -0.8088 0.5324 -3.2978 +37091POPC O21 3146 7.935 2.677 16.546 0.3847 0.4714 -0.4401 +37091POPC C21 3147 8.014 2.735 16.635 -0.0415 -1.1709 -0.2471 +37091POPC O22 3148 8.118 2.796 16.613 0.4584 0.0037 0.1136 +37091POPC C22 3149 7.947 2.735 16.778 -0.5950 -0.0833 -0.4227 +37091POPC H2R 3150 7.942 2.626 16.800 -0.2526 -0.5612 -2.5423 +37091POPC H2S 3151 7.839 2.763 16.771 -0.4353 0.2663 -1.5297 +37091POPC C3 3152 7.873 2.854 16.387 0.1579 0.5487 -0.7477 +37091POPC HX 3153 7.771 2.822 16.417 -0.0716 0.2979 -1.7620 +37091POPC HY 3154 7.882 2.872 16.277 -2.3859 -0.9995 -1.2986 +37091POPC O31 3155 7.923 2.968 16.467 -0.1569 -0.8522 0.0711 +37091POPC C31 3156 8.042 3.011 16.427 0.7264 -0.5307 -0.4108 +37091POPC O32 3157 8.110 2.960 16.337 -0.5300 0.2126 0.7717 +37091POPC C32 3158 8.069 3.144 16.484 -0.2452 -0.0959 0.6169 +37091POPC H2X 3159 7.994 3.173 16.561 -1.7073 1.3643 -1.2529 +37091POPC H2Y 3160 8.060 3.221 16.405 1.1944 -0.9342 -0.4067 +37091POPC C23 3161 8.031 2.836 16.873 -0.1830 -0.6092 0.5038 +37091POPC H3R 3162 8.024 2.934 16.821 -0.0420 -1.6621 -1.5666 +37091POPC H3S 3163 8.133 2.791 16.874 -0.2501 -0.7629 1.5674 +37091POPC C24 3164 7.966 2.837 17.014 -0.1203 0.2654 0.0037 +37091POPC H4R 3165 7.930 2.734 17.038 0.4575 0.1069 0.1949 +37091POPC H4S 3166 7.874 2.898 17.027 -0.6352 -0.7217 1.2530 +37091POPC C25 3167 8.070 2.864 17.130 -0.0551 0.0667 -0.2737 +37091POPC H5R 3168 8.159 2.802 17.105 1.3526 0.4320 3.2438 +37091POPC H5S 3169 8.025 2.820 17.222 -0.6593 -0.5530 -0.8568 +37091POPC C26 3170 8.109 3.013 17.137 0.0017 -0.2128 -0.1442 +37091POPC H6R 3171 8.014 3.069 17.132 -0.3530 -0.5150 2.2542 +37091POPC H6S 3172 8.168 3.030 17.044 2.0110 -1.1338 0.8902 +37091POPC C27 3173 8.176 3.040 17.269 -0.1608 -0.2722 0.4599 +37091POPC H7R 3174 8.198 3.149 17.268 0.2848 -0.3597 0.5334 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6.804 4.775 17.010 0.6987 -0.9292 -0.6827 +37100POPC C214 4398 6.801 4.837 17.220 -0.5824 -0.7055 0.3259 +37100POPC H14R 4399 6.840 4.937 17.189 -0.0542 -1.3830 -1.3102 +37100POPC H14S 4400 6.854 4.819 17.316 -0.4792 0.0012 0.4097 +37100POPC C215 4401 6.657 4.830 17.238 0.3494 0.1444 0.2881 +37100POPC H15R 4402 6.645 4.723 17.266 0.2748 0.4418 1.4482 +37100POPC H15S 4403 6.603 4.849 17.143 -0.0084 -0.7353 0.3089 +37100POPC C216 4404 6.603 4.932 17.344 0.4910 0.0694 1.0951 +37100POPC H16R 4405 6.493 4.942 17.335 0.4390 -0.5114 1.0355 +37100POPC H16S 4406 6.641 5.032 17.313 -0.8923 0.2087 -0.2466 +37100POPC C217 4407 6.652 4.917 17.490 -0.8590 0.4896 -0.1974 +37100POPC H17R 4408 6.763 4.923 17.491 -0.8505 0.4666 1.7951 +37100POPC H17S 4409 6.640 4.815 17.531 0.1661 -0.0438 -1.1956 +37100POPC C218 4410 6.595 5.028 17.578 0.5017 -0.6041 -0.1535 +37100POPC H18R 4411 6.626 5.018 17.684 -1.7686 -1.1337 0.5049 +37100POPC H18S 4412 6.484 5.023 17.581 0.3384 2.2078 1.3347 +37100POPC H18T 4413 6.620 5.126 17.532 -0.5117 -0.4024 -0.2957 +37100POPC C33 4414 6.432 4.359 16.339 0.1360 -0.4304 -0.3008 +37100POPC H3X 4415 6.453 4.252 16.363 1.8745 0.1970 1.1387 +37100POPC H3Y 4416 6.352 4.374 16.263 1.1561 -2.7977 -1.9907 +37100POPC C34 4417 6.391 4.440 16.462 -0.3042 -0.2198 0.3407 +37100POPC H4X 4418 6.383 4.547 16.432 -2.9478 -0.7264 -1.0632 +37100POPC H4Y 4419 6.470 4.434 16.540 0.6298 -0.8526 -0.6155 +37100POPC C35 4420 6.254 4.408 16.517 0.1419 -0.1200 0.2424 +37100POPC H5X 4421 6.178 4.408 16.436 -0.1703 0.4595 0.5296 +37100POPC H5Y 4422 6.227 4.493 16.583 -0.5394 0.7862 -1.1678 +37100POPC C36 4423 6.256 4.277 16.600 0.0694 0.6029 0.3905 +37100POPC H6X 4424 6.311 4.303 16.693 1.7981 0.8961 -0.6600 +37100POPC H6Y 4425 6.323 4.196 16.562 -0.6897 -0.5899 1.5115 +37100POPC C37 4426 6.124 4.211 16.639 0.1464 -0.6440 -0.3239 +37100POPC H7X 4427 6.053 4.293 16.662 -1.1244 -1.8042 0.0453 +37100POPC H7Y 4428 6.144 4.156 16.733 -1.1589 0.8992 0.9290 +37100POPC C38 4429 6.062 4.129 16.526 -0.0476 0.3949 0.4806 +37100POPC H8X 4430 6.145 4.063 16.495 -1.4990 -0.7438 -1.1123 +37100POPC H8Y 4431 6.048 4.205 16.446 -1.5245 -0.2549 0.0911 +37100POPC C39 4432 5.939 4.043 16.554 0.1063 1.3538 -0.0407 +37100POPC H9X 4433 5.916 3.988 16.460 -1.4745 0.5532 0.7812 +37100POPC H9Y 4434 5.850 4.104 16.579 -1.2752 -0.6696 0.1770 +37100POPC C310 4435 5.968 3.937 16.664 -0.4111 -0.1942 0.0040 +37100POPC H10X 4436 6.030 3.981 16.745 -0.4569 -1.2390 0.6308 +37100POPC H10Y 4437 6.025 3.850 16.625 0.5165 1.7127 -3.2918 +37100POPC C311 4438 5.837 3.874 16.716 -0.2503 -0.8175 -0.0796 +37100POPC H11X 4439 5.780 3.821 16.637 0.6615 -0.9227 -0.6760 +37100POPC H11Y 4440 5.769 3.953 16.755 -0.9332 -1.5558 0.2555 +37100POPC C312 4441 5.848 3.770 16.828 -0.5825 0.3112 0.6128 +37100POPC H12X 4442 5.917 3.691 16.792 1.0629 1.1050 1.8322 +37100POPC H12Y 4443 5.745 3.730 16.832 -0.3646 -0.4967 -1.1380 +37100POPC C313 4444 5.903 3.822 16.963 0.8510 -0.0420 -0.2808 +37100POPC H13X 4445 6.002 3.866 16.936 1.6489 -1.9551 -0.6082 +37100POPC H13Y 4446 5.917 3.741 17.039 -1.5017 -0.4749 -0.2556 +37100POPC C314 4447 5.822 3.928 17.033 -0.2169 -0.0155 0.5340 +37100POPC H14X 4448 5.783 3.996 16.954 0.2244 -0.3786 -0.0024 +37100POPC H14Y 4449 5.895 3.979 17.099 1.1187 -1.9855 0.6510 +37100POPC C315 4450 5.702 3.866 17.111 0.2203 -0.2379 0.4510 +37100POPC H15X 4451 5.743 3.783 17.172 1.2034 0.0278 0.1840 +37100POPC H15Y 4452 5.632 3.813 17.043 -0.0577 0.6782 0.0064 +37100POPC C316 4453 5.608 3.963 17.179 -1.3586 0.2102 0.0162 +37100POPC H16X 4454 5.675 4.023 17.244 -2.0055 0.5934 0.3410 +37100POPC H16Y 4455 5.531 3.907 17.236 -0.2669 -1.8660 -0.4422 +37100POPC H16Z 4456 5.561 4.032 17.106 -2.7784 -0.2914 0.4248 +37101POPC N 4457 6.556 6.904 16.204 0.3226 -0.3739 -0.4866 +37101POPC C12 4458 6.580 7.030 16.283 0.4786 -0.1671 0.5131 +37101POPC H12A 4459 6.630 6.998 16.373 -0.9137 -0.1592 1.3248 +37101POPC H12B 4460 6.486 7.078 16.308 -0.3956 -1.2726 -0.4902 +37101POPC C13 4461 6.466 6.929 16.091 0.1138 0.4608 -0.1342 +37101POPC H13A 4462 6.501 7.014 16.034 -1.2072 1.3056 0.2537 +37101POPC H13B 4463 6.467 6.857 16.010 -0.9586 3.3938 -2.9586 +37101POPC H13C 4464 6.363 6.945 16.119 -1.2325 -3.0232 -2.3141 +37101POPC C14 4465 6.682 6.841 16.157 -0.7341 -0.3214 0.2774 +37101POPC H14A 4466 6.652 6.764 16.089 0.2831 -1.3486 0.9533 +37101POPC H14B 4467 6.741 6.913 16.101 -1.2924 0.6444 0.8982 +37101POPC H14C 4468 6.739 6.800 16.239 -0.6414 0.9493 0.8726 +37101POPC C15 4469 6.503 6.791 16.287 -0.2751 -0.1139 0.3670 +37101POPC H15A 4470 6.513 6.702 16.226 -1.4578 -0.4391 0.6310 +37101POPC H15B 4471 6.398 6.801 16.309 0.1567 0.4663 2.3178 +37101POPC H15C 4472 6.557 6.787 16.380 1.2500 2.4341 -0.2842 +37101POPC C11 4473 6.665 7.139 16.204 0.8087 0.0993 0.6195 +37101POPC H11A 4474 6.766 7.102 16.176 1.0541 -1.7165 3.5134 +37101POPC H11B 4475 6.700 7.210 16.282 -2.1441 1.2496 1.0276 +37101POPC P 4476 6.466 7.303 16.127 -0.0645 0.1000 0.4376 +37101POPC O13 4477 6.393 7.307 16.002 -0.5648 0.3495 0.2197 +37101POPC O14 4478 6.506 7.429 16.191 -0.2282 0.8163 0.4061 +37101POPC O12 4479 6.594 7.214 16.108 0.0338 -0.7303 0.3886 +37101POPC O11 4480 6.382 7.218 16.232 -0.0053 0.6214 0.3994 +37101POPC C1 4481 6.270 7.279 16.289 -0.1175 -0.1033 -0.6606 +37101POPC HA 4482 6.190 7.301 16.216 0.8394 -0.9520 -1.9982 +37101POPC HB 4483 6.287 7.379 16.335 -0.8436 -0.1294 -0.3182 +37101POPC C2 4484 6.199 7.188 16.398 -0.4307 0.6330 0.2176 +37101POPC HS 4485 6.113 7.242 16.443 -0.6899 1.4582 -1.2317 +37101POPC O21 4486 6.295 7.148 16.496 0.1213 -0.4582 -0.0640 +37101POPC C21 4487 6.332 7.251 16.571 -0.1993 -0.0635 0.1326 +37101POPC O22 4488 6.282 7.362 16.573 -0.7115 -0.3516 -0.0977 +37101POPC C22 4489 6.433 7.195 16.668 -0.2616 0.0834 0.1410 +37101POPC H2R 4490 6.510 7.139 16.609 -1.6942 -1.5606 -0.2460 +37101POPC H2S 4491 6.384 7.115 16.726 0.2059 0.8487 1.6372 +37101POPC C3 4492 6.150 7.069 16.319 0.4713 -0.0142 -0.3055 +37101POPC HX 4493 6.235 7.009 16.280 2.9153 1.6986 1.9603 +37101POPC HY 4494 6.094 7.113 16.234 -1.1453 0.3040 0.8600 +37101POPC O31 4495 6.058 6.995 16.411 0.3013 -0.6431 -0.2526 +37101POPC C31 4496 6.105 6.877 16.451 0.4034 -0.3767 0.6671 +37101POPC O32 4497 6.209 6.830 16.416 -0.5436 0.1837 0.4297 +37101POPC C32 4498 6.005 6.815 16.553 0.4245 -0.7994 -0.3257 +37101POPC H2X 4499 6.013 6.704 16.558 0.5056 -0.8196 -0.9357 +37101POPC H2Y 4500 5.903 6.843 16.519 -0.4466 -1.7474 1.3370 +37101POPC C23 4501 6.493 7.300 16.772 0.3029 0.2005 1.0979 +37101POPC H3R 4502 6.403 7.341 16.824 1.2577 -0.7907 3.6755 +37101POPC H3S 4503 6.545 7.370 16.702 0.6202 -1.1574 -0.0686 +37101POPC C24 4504 6.591 7.234 16.862 -0.3301 -0.0427 -0.0702 +37101POPC H4R 4505 6.695 7.225 16.824 0.6171 -2.0284 2.6800 +37101POPC H4S 4506 6.561 7.129 16.881 -2.0912 -0.2234 -3.1071 +37101POPC C25 4507 6.592 7.311 16.997 0.4542 0.2405 -0.3731 +37101POPC H5R 4508 6.489 7.336 17.031 0.9755 1.9258 0.0345 +37101POPC H5S 4509 6.627 7.414 16.974 2.1611 -0.6432 -2.0226 +37101POPC C26 4510 6.666 7.257 17.118 0.1123 -0.2791 0.5291 +37101POPC H6R 4511 6.774 7.263 17.092 1.0235 -0.1248 3.9281 +37101POPC H6S 4512 6.632 7.152 17.126 -0.5485 -0.3881 -2.6453 +37101POPC C27 4513 6.642 7.325 17.257 0.1164 -0.0368 0.1970 +37101POPC H7R 4514 6.531 7.331 17.268 -0.0643 -1.2008 -0.7796 +37101POPC H7S 4515 6.680 7.429 17.250 0.3219 -0.0671 0.8435 +37101POPC C28 4516 6.708 7.263 17.386 0.0931 0.2934 -0.4753 +37101POPC H8R 4517 6.818 7.250 17.376 0.0325 -0.2895 -0.3629 +37101POPC H8S 4518 6.668 7.169 17.429 2.4049 -0.4028 0.3237 +37101POPC C29 4519 6.677 7.365 17.493 0.4781 -0.1435 -0.2910 +37101POPC H91 4520 6.600 7.331 17.563 -2.4568 3.0219 -1.6902 +37101POPC C210 4521 6.743 7.478 17.522 0.1057 0.0954 0.1343 +37101POPC H101 4522 6.711 7.536 17.610 2.1171 -1.2451 1.8434 +37101POPC C211 4523 6.854 7.553 17.457 -0.6605 -0.3819 -0.3053 +37101POPC H11R 4524 6.827 7.656 17.426 -1.5266 -1.2120 -2.4907 +37101POPC H11S 4525 6.900 7.494 17.375 0.6571 0.9501 -0.5596 +37101POPC C212 4526 6.973 7.566 17.560 0.2893 0.1015 -0.1421 +37101POPC H12R 4527 7.010 7.465 17.590 -1.7552 -0.6626 -0.0397 +37101POPC H12S 4528 6.946 7.617 17.655 0.7582 -2.5648 1.5350 +37101POPC C213 4529 7.103 7.634 17.509 0.8202 0.6152 -0.4727 +37101POPC H13R 4530 7.066 7.730 17.468 0.9246 0.6315 -0.5303 +37101POPC H13S 4531 7.151 7.576 17.428 3.7958 0.5130 1.2419 +37101POPC C214 4532 7.214 7.641 17.620 0.6258 0.3511 -0.0812 +37101POPC H14R 4533 7.246 7.538 17.648 0.1135 0.7622 2.1232 +37101POPC H14S 4534 7.163 7.679 17.710 0.0238 1.3078 -0.8093 +37101POPC C215 4535 7.336 7.728 17.581 -0.2633 -0.3386 -0.1224 +37101POPC H15R 4536 7.294 7.830 17.571 -1.4362 -0.7649 0.2911 +37101POPC H15S 4537 7.371 7.701 17.479 0.5025 -3.6743 0.8877 +37101POPC C216 4538 7.445 7.719 17.685 0.6262 -0.2046 -0.2966 +37101POPC H16R 4539 7.530 7.777 17.644 1.7499 -1.2996 0.4089 +37101POPC H16S 4540 7.469 7.610 17.683 1.9485 0.0686 -0.2249 +37101POPC C217 4541 7.403 7.765 17.827 -0.4203 -0.1261 -0.6927 +37101POPC H17R 4542 7.475 7.732 17.905 -1.5453 1.5838 1.1986 +37101POPC H17S 4543 7.305 7.725 17.860 0.1275 -0.9685 -0.0664 +37101POPC C218 4544 7.404 7.916 17.841 0.0745 1.0941 0.6816 +37101POPC H18R 4545 7.497 7.950 17.791 0.7832 -0.3057 1.0200 +37101POPC H18S 4546 7.398 7.953 17.946 -1.3325 -0.0241 1.0291 +37101POPC H18T 4547 7.330 7.962 17.772 1.3214 0.6484 -1.0139 +37101POPC C33 4548 6.037 6.862 16.693 -0.1532 -0.1540 -0.5767 +37101POPC H3X 4549 6.133 6.817 16.727 0.1050 0.1035 -0.9606 +37101POPC H3Y 4550 5.956 6.816 16.753 -1.8908 -0.0351 -2.6771 +37101POPC C34 4551 6.050 7.013 16.714 0.7268 -0.0001 -0.0475 +37101POPC H4X 4552 5.954 7.059 16.684 0.3534 -2.3222 -2.7741 +37101POPC H4Y 4553 6.142 7.063 16.676 0.4810 0.2146 -0.3587 +37101POPC C35 4554 6.046 7.052 16.863 -0.6109 -0.2825 0.0354 +37101POPC H5X 4555 6.152 7.055 16.896 -0.7566 0.8351 0.4481 +37101POPC H5Y 4556 5.991 6.980 16.927 -0.9802 0.1506 0.2129 +37101POPC C36 4557 5.981 7.195 16.873 0.1908 -0.1674 -0.6291 +37101POPC H6X 4558 5.874 7.177 16.893 0.2952 0.9202 1.0794 +37101POPC H6Y 4559 5.996 7.257 16.782 -0.7191 0.6640 -0.2153 +37101POPC C37 4560 6.022 7.271 16.997 -0.2657 -0.1824 -0.7368 +37101POPC H7X 4561 5.993 7.212 17.087 -1.4794 2.6557 0.8479 +37101POPC H7Y 4562 5.973 7.370 17.005 -0.7748 -0.2213 -2.8644 +37101POPC C38 4563 6.176 7.303 17.006 -0.0491 0.7024 -0.0568 +37101POPC H8X 4564 6.196 7.333 16.901 -2.8827 -1.8522 -1.4663 +37101POPC H8Y 4565 6.233 7.210 17.025 -1.7766 -0.4506 -0.2977 +37101POPC C39 4566 6.214 7.412 17.111 -0.1644 0.0728 0.8047 +37101POPC H9X 4567 6.133 7.488 17.110 1.2758 1.6926 -0.9890 +37101POPC H9Y 4568 6.304 7.470 17.082 -0.8258 0.4207 -0.6513 +37101POPC C310 4569 6.238 7.362 17.248 -0.4695 -0.7859 0.4162 +37101POPC H10X 4570 6.317 7.285 17.243 -1.9251 -2.2305 -1.7115 +37101POPC H10Y 4571 6.146 7.314 17.289 -1.0917 0.5553 0.6387 +37101POPC C311 4572 6.262 7.476 17.346 0.1505 0.3381 0.4041 +37101POPC H11X 4573 6.178 7.548 17.356 1.6028 1.8985 2.2729 +37101POPC H11Y 4574 6.362 7.522 17.330 -0.0526 0.5851 -0.1568 +37101POPC C312 4575 6.281 7.426 17.488 0.2592 -0.3395 0.0122 +37101POPC H12X 4576 6.347 7.337 17.488 0.6193 -0.1113 -1.8157 +37101POPC H12Y 4577 6.190 7.387 17.539 1.5188 -2.9041 0.4570 +37101POPC C313 4578 6.326 7.534 17.589 -0.8120 0.4599 -0.1735 +37101POPC H13X 4579 6.271 7.628 17.567 -1.2220 0.1848 -0.3381 +37101POPC H13Y 4580 6.434 7.547 17.566 -0.9125 1.5835 -0.0332 +37101POPC C314 4581 6.309 7.511 17.738 0.1709 0.3807 -0.6546 +37101POPC H14X 4582 6.201 7.514 17.766 0.6545 -2.4809 2.1160 +37101POPC H14Y 4583 6.361 7.591 17.796 -1.0841 1.3846 -0.8669 +37101POPC C315 4584 6.366 7.379 17.793 -0.9510 0.0374 -0.2946 +37101POPC H15X 4585 6.476 7.371 17.775 -0.9706 -0.4280 -0.2360 +37101POPC H15Y 4586 6.328 7.299 17.726 0.7071 0.1555 -1.4330 +37101POPC C316 4587 6.345 7.359 17.941 0.3823 0.1080 -0.3250 +37101POPC H16X 4588 6.379 7.446 18.002 0.7740 -0.1468 -0.1729 +37101POPC H16Y 4589 6.399 7.269 17.978 -2.9993 -1.7533 0.4491 +37101POPC H16Z 4590 6.244 7.324 17.969 0.1238 0.8123 -0.3627 +37102POPC N 4591 8.896 10.217 15.882 -0.3877 -0.6269 -0.3628 +37102POPC C12 4592 8.812 10.341 15.910 0.3287 0.1301 -0.6220 +37102POPC H12A 4593 8.716 10.305 15.943 -0.6086 2.8847 -0.0716 +37102POPC H12B 4594 8.799 10.393 15.817 2.2698 0.5641 -0.7016 +37102POPC C13 4595 9.020 10.258 15.801 0.5369 -0.1854 -0.5139 +37102POPC H13A 4596 9.056 10.170 15.751 -0.9239 0.5694 -3.0732 +37102POPC H13B 4597 8.994 10.316 15.714 1.9876 -0.9787 -1.5200 +37102POPC H13C 4598 9.088 10.318 15.860 0.7662 1.3290 -2.2404 +37102POPC C14 4599 8.942 10.145 16.009 -0.0097 -0.0725 0.4487 +37102POPC H14A 4600 8.996 10.057 15.978 -0.5613 -0.6004 0.9457 +37102POPC H14B 4601 9.007 10.209 16.067 -1.1231 1.3893 0.1259 +37102POPC H14C 4602 8.856 10.109 16.064 -0.8430 -0.3839 -1.0201 +37102POPC C15 4603 8.814 10.116 15.808 0.0846 -0.1560 0.2279 +37102POPC H15A 4604 8.774 10.162 15.719 2.8397 0.3040 -0.8770 +37102POPC H15B 4605 8.737 10.078 15.873 -0.3403 1.0710 0.4773 +37102POPC H15C 4606 8.878 10.037 15.773 -0.7949 -1.6344 1.7749 +37102POPC C11 4607 8.863 10.434 16.022 -0.0446 0.3385 0.2001 +37102POPC H11A 4608 8.870 10.375 16.116 -1.1046 -0.7934 -0.4016 +37102POPC H11B 4609 8.784 10.508 16.047 0.1317 -0.0248 1.9772 +37102POPC P 4610 9.101 10.523 16.076 -0.2988 0.2055 -0.4193 +37102POPC O13 4611 9.095 10.658 16.131 -0.0239 0.2797 -0.0373 +37102POPC O14 4612 9.227 10.481 16.005 -0.5400 0.2231 -0.0903 +37102POPC O12 4613 8.979 10.500 15.972 0.1485 0.0618 0.2794 +37102POPC O11 4614 9.073 10.422 16.198 -0.1992 0.2968 0.9064 +37102POPC C1 4615 9.181 10.381 16.289 0.8842 0.2538 0.0793 +37102POPC HA 4616 9.238 10.472 16.317 0.9686 0.9602 -2.1838 +37102POPC HB 4617 9.251 10.319 16.229 2.2232 3.5957 -2.0644 +37102POPC C2 4618 9.141 10.291 16.403 0.4679 0.4990 0.1884 +37102POPC HS 4619 9.094 10.199 16.362 -1.0073 2.0364 -1.7205 +37102POPC O21 4620 9.046 10.359 16.484 0.3084 0.0977 0.0842 +37102POPC C21 4621 8.991 10.297 16.580 -0.2058 -0.3822 0.3342 +37102POPC O22 4622 8.985 10.173 16.593 0.3992 -0.2114 -0.1205 +37102POPC C22 4623 8.931 10.391 16.680 0.1835 -0.5717 0.3420 +37102POPC H2R 4624 8.842 10.342 16.723 -0.4809 0.4826 0.2178 +37102POPC H2S 4625 8.903 10.492 16.642 0.1697 0.1281 2.1264 +37102POPC C3 4626 9.267 10.240 16.488 -0.4922 -0.5140 0.1863 +37102POPC HX 4627 9.337 10.207 16.408 0.9138 1.7931 0.3922 +37102POPC HY 4628 9.237 10.156 16.554 -1.3905 -0.0535 0.3811 +37102POPC O31 4629 9.322 10.350 16.562 0.6211 0.0090 -0.4151 +37102POPC C31 4630 9.400 10.337 16.666 0.3440 -0.0356 0.8279 +37102POPC O32 4631 9.447 10.231 16.707 0.0318 -0.4767 -0.0793 +37102POPC C32 4632 9.446 10.483 16.716 0.7058 -0.0880 -0.3891 +37102POPC H2X 4633 9.373 10.543 16.774 1.0580 0.0052 -0.0384 +37102POPC H2Y 4634 9.478 10.546 16.631 0.3046 0.9139 0.1876 +37102POPC C23 4635 9.030 10.424 16.800 -0.3029 0.2425 1.1176 +37102POPC H3R 4636 8.963 10.497 16.851 -2.4851 -0.0406 -1.0896 +37102POPC H3S 4637 9.121 10.470 16.756 0.7776 -2.5328 0.2286 +37102POPC C24 4638 9.070 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H16X 5392 10.071 8.970 18.151 1.1899 2.4888 0.7038 +37107POPC H16Y 5393 9.917 9.043 18.213 -2.3698 1.5926 -2.3834 +37107POPC H16Z 5394 9.937 8.999 18.039 2.0196 -1.1069 0.1920 +37108POPC N 5395 1.970 0.451 15.831 -0.8234 -0.8674 0.4493 +37108POPC C12 5396 1.962 0.319 15.902 0.1934 0.7267 -0.1000 +37108POPC H12A 5397 1.913 0.245 15.841 -1.3366 0.9570 0.8038 +37108POPC H12B 5398 1.891 0.319 15.983 -0.9603 0.2995 -1.0861 +37108POPC C13 5399 2.061 0.548 15.895 0.2758 0.1610 -0.0800 +37108POPC H13A 5400 2.027 0.570 15.995 0.2789 -0.7149 0.1221 +37108POPC H13B 5401 2.164 0.516 15.897 -0.4693 -2.5724 -1.1390 +37108POPC H13C 5402 2.069 0.637 15.835 -0.6227 0.2812 -0.0296 +37108POPC C14 5403 2.029 0.423 15.699 -0.3909 0.2951 0.1885 +37108POPC H14A 5404 2.058 0.519 15.658 0.9028 0.4824 1.4593 +37108POPC H14B 5405 2.114 0.356 15.701 0.4054 1.2850 2.1171 +37108POPC H14C 5406 1.959 0.370 15.636 1.6352 0.2532 -2.2064 +37108POPC C15 5407 1.838 0.513 15.809 1.0449 -0.3455 -0.0084 +37108POPC H15A 5408 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1.220 16.395 -0.3383 -1.5421 2.7131 +37110POPC H5S 5715 1.107 1.178 16.464 0.3125 1.0935 1.9078 +37110POPC C26 5716 1.157 1.372 16.525 0.6255 -0.5352 0.7941 +37110POPC H6R 5717 1.051 1.405 16.537 0.7103 0.1008 -0.0675 +37110POPC H6S 5718 1.222 1.455 16.490 -1.6925 0.9403 -0.2413 +37110POPC C27 5719 1.221 1.316 16.653 0.6027 0.0668 -0.3116 +37110POPC H7R 5720 1.187 1.211 16.666 -0.9727 0.3507 -1.8395 +37110POPC H7S 5721 1.181 1.361 16.747 -1.9809 -2.0841 -0.2761 +37110POPC C28 5722 1.377 1.320 16.643 -0.5286 0.5758 -0.3974 +37110POPC H8R 5723 1.400 1.287 16.540 -1.3476 -0.6667 -0.2032 +37110POPC H8S 5724 1.416 1.236 16.704 -2.0674 0.3716 0.3628 +37110POPC C29 5725 1.435 1.454 16.680 0.2040 -0.2963 0.0346 +37110POPC H91 5726 1.467 1.514 16.593 -0.4885 1.2545 0.8141 +37110POPC C210 5727 1.426 1.515 16.803 0.0593 -0.2725 -0.3897 +37110POPC H101 5728 1.472 1.615 16.813 1.1576 -0.6153 -1.6396 +37110POPC C211 5729 1.368 1.455 16.932 0.4516 -0.2326 0.1953 +37110POPC H11R 5730 1.452 1.458 17.005 2.3460 2.3206 -1.8886 +37110POPC H11S 5731 1.348 1.347 16.920 0.1186 -0.0116 -1.5183 +37110POPC C212 5732 1.249 1.532 16.987 -0.2485 0.0344 0.1041 +37110POPC H12R 5733 1.192 1.459 17.048 1.6112 -0.0828 1.8154 +37110POPC H12S 5734 1.177 1.577 16.916 -0.6651 -1.0249 -0.1751 +37110POPC C213 5735 1.285 1.645 17.091 0.1061 0.8095 -0.1178 +37110POPC H13R 5736 1.335 1.730 17.039 1.6204 -0.1151 -0.2579 +37110POPC H13S 5737 1.347 1.590 17.165 -2.8509 -1.3634 0.9506 +37110POPC C214 5738 1.174 1.694 17.183 0.4393 -0.2794 0.1875 +37110POPC H14R 5739 1.104 1.613 17.214 -2.3980 0.9334 -2.4906 +37110POPC H14S 5740 1.110 1.761 17.121 0.0894 0.5116 1.3778 +37110POPC C215 5741 1.233 1.772 17.305 -0.3313 -0.1198 0.7859 +37110POPC H15R 5742 1.342 1.790 17.295 -0.7250 2.3821 0.2888 +37110POPC H15S 5743 1.195 1.727 17.399 -0.0107 0.7236 1.3293 +37110POPC C216 5744 1.191 1.917 17.303 -0.0688 0.4208 -0.1216 +37110POPC H16R 5745 1.080 1.922 17.301 -0.2675 -1.0127 2.5770 +37110POPC H16S 5746 1.233 1.967 17.213 0.1750 1.4682 0.5546 +37110POPC C217 5747 1.233 1.983 17.434 1.0482 -0.0138 0.4941 +37110POPC H17R 5748 1.192 1.917 17.514 0.4239 -0.7116 -0.3883 +37110POPC H17S 5749 1.174 2.077 17.440 0.2189 -0.4739 -0.2636 +37110POPC C218 5750 1.381 1.992 17.447 -0.1680 0.9866 -0.1484 +37110POPC H18R 5751 1.422 2.047 17.360 -0.5513 0.5385 -0.6211 +37110POPC H18S 5752 1.411 2.040 17.543 0.4742 -0.9232 0.6767 +37110POPC H18T 5753 1.427 1.892 17.462 -2.3468 0.0697 0.9675 +37110POPC C33 5754 1.421 1.814 16.181 0.3865 0.0270 0.9187 +37110POPC H3X 5755 1.407 1.924 16.186 -0.5112 -0.0766 0.8936 +37110POPC H3Y 5756 1.473 1.792 16.086 -0.8753 -0.0771 0.2271 +37110POPC C34 5757 1.515 1.781 16.301 0.0633 0.2369 -0.0863 +37110POPC H4X 5758 1.616 1.824 16.288 0.5945 0.6188 3.9878 +37110POPC H4Y 5759 1.529 1.672 16.281 0.2327 -0.3943 3.0258 +37110POPC C35 5760 1.456 1.803 16.446 -0.0034 -0.6953 0.1990 +37110POPC H5X 5761 1.546 1.790 16.510 0.5568 2.5590 0.2425 +37110POPC H5Y 5762 1.370 1.738 16.471 1.4352 -3.4584 -1.5813 +37110POPC C36 5763 1.412 1.947 16.469 0.3527 0.2109 0.6752 +37110POPC H6X 5764 1.313 1.954 16.420 0.6077 -0.1013 0.1044 +37110POPC H6Y 5765 1.482 2.019 16.420 -0.8123 1.1571 0.3661 +37110POPC C37 5766 1.407 1.989 16.616 0.7363 -0.0229 -0.0078 +37110POPC H7X 5767 1.512 1.981 16.649 0.1816 0.0861 1.9244 +37110POPC H7Y 5768 1.339 1.921 16.672 1.0308 -0.7850 -0.5591 +37110POPC C38 5769 1.359 2.132 16.653 0.0799 0.2180 -0.0459 +37110POPC H8X 5770 1.248 2.132 16.653 0.0307 0.3651 -2.2653 +37110POPC H8Y 5771 1.396 2.210 16.582 0.0946 1.8146 1.6287 +37110POPC C39 5772 1.405 2.166 16.792 -0.6096 0.5264 -0.0447 +37110POPC H9X 5773 1.506 2.122 16.807 -1.8965 -2.5221 0.4928 +37110POPC H9Y 5774 1.340 2.106 16.859 -2.0987 0.2077 -1.6821 +37110POPC C310 5775 1.387 2.308 16.833 -0.2219 -0.4942 -0.1148 +37110POPC H10X 5776 1.291 2.355 16.805 -0.0172 -0.6777 -1.1777 +37110POPC H10Y 5777 1.461 2.363 16.771 0.2247 -1.2830 -0.3088 +37110POPC C311 5778 1.408 2.337 16.986 0.4772 -0.3463 0.0370 +37110POPC H11X 5779 1.367 2.255 17.048 1.3243 0.7436 2.1242 +37110POPC H11Y 5780 1.352 2.428 17.017 1.3506 -0.2390 1.3428 +37110POPC C312 5781 1.559 2.353 17.022 0.1947 0.1114 -0.5559 +37110POPC H12X 5782 1.594 2.429 16.949 1.1771 1.9424 1.7064 +37110POPC H12Y 5783 1.613 2.258 16.999 0.7337 -0.0457 1.1992 +37110POPC C313 5784 1.594 2.396 17.161 0.6012 0.3187 0.1270 +37110POPC H13X 5785 1.705 2.388 17.168 0.5384 -0.2696 0.4519 +37110POPC H13Y 5786 1.542 2.326 17.229 -1.3068 3.0074 1.6477 +37110POPC C314 5787 1.548 2.543 17.207 0.2983 -0.0787 0.5773 +37110POPC H14X 5788 1.583 2.561 17.311 0.2949 1.0947 0.3852 +37110POPC H14Y 5789 1.438 2.551 17.193 0.4768 -1.2544 -2.2435 +37110POPC C315 5790 1.622 2.646 17.128 -0.1711 0.2470 0.9890 +37110POPC H15X 5791 1.590 2.656 17.022 1.9593 1.3807 0.3921 +37110POPC H15Y 5792 1.731 2.627 17.121 -0.1869 0.7162 -1.5606 +37110POPC C316 5793 1.625 2.781 17.200 0.3327 -0.1008 -0.5786 +37110POPC H16X 5794 1.679 2.859 17.142 0.1751 -0.9990 -1.9754 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15.998 0.1417 0.7228 -2.8087 +37111POPC C24 5844 5.808 4.191 16.119 0.4439 -0.3055 0.5255 +37111POPC H4R 5845 5.905 4.137 16.131 1.8740 1.9330 -0.3116 +37111POPC H4S 5846 5.723 4.122 16.102 -0.7235 1.0672 0.6676 +37111POPC C25 5847 5.785 4.261 16.246 -0.1819 0.0519 0.1031 +37111POPC H5R 5848 5.876 4.318 16.273 -0.1918 0.7417 -1.2423 +37111POPC H5S 5849 5.769 4.181 16.322 -3.3090 0.6253 0.2119 +37111POPC C26 5850 5.665 4.364 16.241 0.2086 -0.5573 -0.5909 +37111POPC H6R 5851 5.578 4.320 16.189 -1.2173 1.3883 0.0245 +37111POPC H6S 5852 5.708 4.441 16.173 -0.4667 -0.5847 -1.0598 +37111POPC C27 5853 5.616 4.423 16.378 0.0327 -0.0095 0.0144 +37111POPC H7R 5854 5.592 4.337 16.444 -1.2117 -0.4280 -0.9447 +37111POPC H7S 5855 5.521 4.479 16.362 0.1885 -0.0024 -0.9974 +37111POPC C28 5856 5.715 4.517 16.447 0.2759 -0.3503 0.7871 +37111POPC H8R 5857 5.814 4.466 16.437 -0.7154 -2.0877 -0.7538 +37111POPC H8S 5858 5.679 4.520 16.552 -0.0432 -0.9791 0.6992 +37111POPC C29 5859 5.718 4.661 16.405 0.1667 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16.914 -0.2928 0.9835 0.2688 +37118POPC H11X 6851 3.990 2.732 16.884 0.8134 1.2254 0.5420 +37118POPC H11Y 6852 3.864 2.857 16.859 -0.3960 2.7413 1.1069 +37118POPC C312 6853 3.910 2.850 17.061 1.0244 1.0259 -0.1390 +37118POPC H12X 6854 3.833 2.770 17.067 2.3752 -0.3540 -0.6379 +37118POPC H12Y 6855 3.863 2.949 17.078 0.6208 0.5888 1.5096 +37118POPC C313 6856 4.024 2.823 17.165 -0.2207 0.0107 -0.8340 +37118POPC H13X 6857 4.099 2.904 17.149 -1.9663 1.7648 -0.5094 +37118POPC H13Y 6858 4.074 2.727 17.138 -2.6309 -1.1459 -1.4275 +37118POPC C314 6859 3.971 2.803 17.307 -0.3296 -0.4109 -0.3240 +37118POPC H14X 6860 4.063 2.767 17.358 0.8869 -0.0312 -2.1626 +37118POPC H14Y 6861 3.888 2.730 17.318 -0.3391 -0.0790 2.3587 +37118POPC C315 6862 3.920 2.925 17.379 -0.0258 -0.6698 0.2032 +37118POPC H15X 6863 3.872 2.894 17.475 0.3931 0.9782 0.9896 +37118POPC H15Y 6864 3.837 2.974 17.323 -0.6199 -1.3129 0.5057 +37118POPC C316 6865 4.022 3.039 17.408 0.4074 -0.1182 0.1184 +37118POPC H16X 6866 3.969 3.119 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17.563 -0.1565 -0.4123 -0.3778 +37132POPC H17R 8696 8.093 4.043 17.612 0.0986 0.5638 1.7943 +37132POPC H17S 8697 8.037 4.202 17.626 0.0642 -0.0293 -0.4917 +37132POPC C218 8698 8.251 4.205 17.584 0.3060 0.0587 0.2702 +37132POPC H18R 8699 8.252 4.309 17.544 0.4716 -0.3236 -0.7688 +37132POPC H18S 8700 8.323 4.154 17.516 -1.5322 -2.0813 -0.1670 +37132POPC H18T 8701 8.281 4.192 17.690 1.3503 -0.0710 -0.0254 +37132POPC C33 8702 8.067 3.926 16.489 -0.1041 -0.0499 -0.3764 +37132POPC H3X 8703 8.031 3.834 16.540 -0.1259 -1.1106 -2.2103 +37132POPC H3Y 8704 7.988 3.997 16.519 0.8510 0.0870 1.9548 +37132POPC C34 8705 8.204 3.969 16.548 0.0753 0.0877 0.4102 +37132POPC H4X 8706 8.222 4.073 16.513 -1.2643 0.1897 0.0015 +37132POPC H4Y 8707 8.283 3.903 16.506 0.4975 1.1514 -0.5105 +37132POPC C35 8708 8.203 3.970 16.704 0.6543 -0.1367 0.1403 +37132POPC H5X 8709 8.219 3.870 16.750 0.3537 -0.2948 -0.1013 +37132POPC H5Y 8710 8.107 4.014 16.737 -0.0549 0.0032 -1.9904 +37132POPC C36 8711 8.318 4.048 16.768 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10.410 7.342 17.448 -0.5057 -0.4384 -0.7727 +37140POPC C217 9767 10.604 7.257 17.369 -0.0092 -0.9601 -0.6628 +37140POPC H17R 9768 10.676 7.287 17.289 -0.8591 -0.1550 -1.1454 +37140POPC H17S 9769 10.566 7.157 17.340 -0.0342 -1.3607 0.7108 +37140POPC C218 9770 10.687 7.232 17.500 -0.4975 0.1451 -0.1340 +37140POPC H18R 9771 10.740 7.325 17.529 1.1487 -0.1402 -2.0103 +37140POPC H18S 9772 10.772 7.165 17.474 0.0013 0.8391 -0.3112 +37140POPC H18T 9773 10.632 7.192 17.588 -0.5801 -0.9055 -0.6495 +37140POPC C33 9774 10.478 8.332 16.775 0.0521 -0.4337 0.0743 +37140POPC H3X 9775 10.516 8.420 16.719 -1.6889 -0.9998 -2.1169 +37140POPC H3Y 9776 10.546 8.247 16.752 -2.3219 -2.1867 -0.8429 +37140POPC C34 9777 10.482 8.343 16.930 -0.1368 0.6654 -0.2078 +37140POPC H4X 9778 10.386 8.352 16.985 -0.0645 1.2001 -0.1634 +37140POPC H4Y 9779 10.518 8.446 16.949 -0.3896 1.0308 -1.6067 +37140POPC C35 9780 10.590 8.248 16.996 -0.2133 -1.0298 0.1311 +37140POPC H5X 9781 10.678 8.281 16.936 -0.5024 -0.1151 0.1976 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7.061 16.156 -0.0188 -0.3371 0.8027 +37214POPC C3219640 11.800 6.961 16.321 -0.3754 0.5585 -0.9417 +37214POPC H2X19641 11.815 6.851 16.311 -0.1631 0.3423 1.3569 +37214POPC H2Y19642 11.787 6.991 16.427 0.6628 -0.0317 -0.6406 +37214POPC C2319643 11.500 6.387 16.135 0.2319 -0.2838 0.6756 +37214POPC H3R19644 11.529 6.322 16.050 1.5862 0.7477 0.3136 +37214POPC H3S19645 11.413 6.451 16.106 -0.7905 -1.6066 0.7565 +37214POPC C2419646 11.437 6.299 16.242 -0.2110 0.2522 -0.3473 +37214POPC H4R19647 11.386 6.360 16.319 -2.2110 -1.6749 -0.0295 +37214POPC H4S19648 11.514 6.246 16.303 -0.6345 -1.2449 -1.0614 +37214POPC C2519649 11.338 6.202 16.184 -0.0629 0.2357 -0.2853 +37214POPC H5R19650 11.395 6.118 16.139 -0.4727 1.5872 -3.5872 +37214POPC H5S19651 11.290 6.246 16.093 0.2354 -1.4942 -1.3156 +37214POPC C2619652 11.242 6.147 16.292 0.6335 -0.6208 0.4634 +37214POPC H6R19653 11.168 6.082 16.240 -0.4874 1.5215 -0.7275 +37214POPC H6S19654 11.187 6.227 16.346 -1.9315 -0.8796 -1.5665 +37214POPC C2719655 11.310 6.054 16.390 0.3979 -0.4944 -0.5156 +37214POPC H7R19656 11.382 6.112 16.451 0.3339 -2.2873 1.3992 +37214POPC H7S19657 11.356 5.966 16.341 0.4834 -0.1309 -1.0887 +37214POPC C2819658 11.205 5.993 16.499 -0.9058 -0.3176 0.2126 +37214POPC H8R19659 11.131 5.932 16.443 -0.4031 -0.8694 0.1493 +37214POPC H8S19660 11.158 6.081 16.548 1.0003 0.7909 0.1395 +37214POPC C2919661 11.279 5.895 16.585 -0.1239 0.2099 -0.1500 +37214POPC H9119662 11.320 5.812 16.524 -1.5136 -0.4903 -0.1737 +37214POPC C21019663 11.310 5.912 16.713 -0.6099 -0.6968 0.0488 +37214POPC H10119664 11.358 5.827 16.764 -0.4137 0.4739 1.8912 +37214POPC C21119665 11.281 6.037 16.800 -0.7298 0.3824 0.5413 +37214POPC H11R19666 11.184 6.037 16.855 -0.5768 -1.3757 0.8757 +37214POPC H11S19667 11.255 6.120 16.731 0.3979 0.5592 0.3099 +37214POPC C21219668 11.399 6.076 16.900 0.0390 -0.2456 -0.3760 +37214POPC H12R19669 11.406 6.187 16.897 0.7478 -0.2698 0.1585 +37214POPC H12S19670 11.501 6.044 16.868 0.5577 0.8338 0.1658 +37214POPC 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-0.2804 +37214POPC H7X19703 11.905 7.423 16.330 1.2521 0.0189 1.2327 +37214POPC H7Y19704 11.946 7.512 16.178 1.7551 1.9001 -0.0105 +37214POPC C3819705 12.046 7.578 16.364 -0.0137 -0.5841 0.0686 +37214POPC H8X19706 12.112 7.521 16.433 0.9233 -0.4564 -0.7100 +37214POPC H8Y19707 11.956 7.625 16.410 0.9469 -0.3948 1.8514 +37214POPC C3919708 12.138 7.682 16.292 -0.6082 -0.4348 -0.8848 +37214POPC H9X19709 12.091 7.720 16.199 -0.5886 -2.8024 -1.9272 +37214POPC H9Y19710 12.225 7.627 16.250 -0.3754 0.0474 -1.0325 +37214POPC C31019711 12.184 7.802 16.373 0.5282 -1.1988 -0.0250 +37214POPC H10X19712 12.097 7.856 16.414 2.4454 2.5486 -0.4739 +37214POPC H10Y19713 12.229 7.882 16.311 -0.3652 -1.3045 -0.8317 +37214POPC C31119714 12.281 7.771 16.492 0.3894 0.4973 -0.2089 +37214POPC H11X19715 12.378 7.737 16.451 0.6387 -1.3770 1.7630 +37214POPC H11Y19716 12.240 7.683 16.545 0.3716 -0.6186 -1.9790 +37214POPC C31219717 12.296 7.891 16.578 -0.4819 -0.1985 -0.7899 +37214POPC H12X19718 12.199 7.903 16.631 -1.3187 0.5481 -2.4125 +37214POPC H12Y19719 12.308 7.985 16.519 -0.8145 0.8170 0.7007 +37214POPC C31319720 12.418 7.884 16.671 0.4073 -0.2449 -0.4613 +37214POPC H13X19721 12.514 7.878 16.617 0.8077 0.7348 0.1168 +37214POPC H13Y19722 12.421 7.789 16.727 2.7392 1.7482 3.1611 +37214POPC C31419723 12.444 8.001 16.770 -0.9087 0.1109 -0.0769 +37214POPC H14X19724 12.524 8.066 16.728 -2.8525 1.1114 -2.4557 +37214POPC H14Y19725 12.488 7.949 16.859 -0.9388 2.1932 1.2202 +37214POPC C31519726 12.326 8.090 16.809 -0.0392 0.2272 -0.1953 +37214POPC H15X19727 12.238 8.022 16.815 1.8385 -2.5659 -1.8641 +37214POPC H15Y19728 12.298 8.165 16.732 -0.7699 -0.3653 -0.5255 +37214POPC C31619729 12.364 8.159 16.949 -0.1760 0.1183 0.2407 +37214POPC H16X19730 12.389 8.079 17.022 -1.1445 0.9161 1.4936 +37214POPC H16Y19731 12.283 8.223 16.991 -1.1757 -1.2092 0.4168 +37214POPC H16Z19732 12.453 8.224 16.937 0.1617 -0.5701 -1.2914 +37215POPC N19733 0.097 7.284 15.354 0.0254 0.5345 0.0736 +37215POPC C1219734 0.222 7.196 15.352 -0.3013 0.0220 0.3401 +37215POPC H12A19735 0.205 7.113 15.285 -4.0148 1.1469 -0.3514 +37215POPC H12B19736 0.232 7.152 15.450 0.0786 2.1324 1.3063 +37215POPC C1319737 0.087 7.373 15.475 0.6716 -1.0871 0.4164 +37215POPC H13A19738 -0.007 7.426 15.483 1.7991 1.1375 -0.3888 +37215POPC H13B19739 0.101 7.311 15.562 -1.1962 -2.2303 -0.0230 +37215POPC H13C19740 0.168 7.444 15.477 2.4305 -2.9373 -0.9057 +37215POPC C1419741 0.086 7.369 15.232 -0.3285 0.1185 -0.0460 +37215POPC H14A19742 0.120 7.316 15.144 0.7688 1.1333 -0.2504 +37215POPC H14B19743 -0.014 7.407 15.219 0.0087 0.5205 -1.5735 +37215POPC H14C19744 0.146 7.458 15.234 -0.9413 0.5441 -0.5700 +37215POPC C1519745 -0.026 7.194 15.369 0.0377 -0.9595 -0.0506 +37215POPC H15A19746 -0.020 7.138 15.461 1.2214 -2.4157 -0.9707 +37215POPC H15B19747 -0.017 7.137 15.277 0.7958 -0.4624 -0.3015 +37215POPC H15C19748 -0.118 7.248 15.356 0.5535 -0.0741 -0.1289 +37215POPC C1119749 0.363 7.264 15.326 0.3384 1.1108 0.0160 +37215POPC H11A19750 0.355 7.313 15.226 -1.4634 3.9164 1.4248 +37215POPC H11B19751 0.444 7.188 15.318 -0.8784 -0.2083 -0.1962 +37215POPC P19752 0.434 7.306 15.569 -0.1821 -0.4577 0.2926 +37215POPC O1319753 0.313 7.249 15.631 0.5585 -0.1403 0.2049 +37215POPC O1419754 0.497 7.423 15.629 -0.3001 -0.0686 -0.0570 +37215POPC O1219755 0.391 7.358 15.423 0.0441 -0.0120 0.4708 +37215POPC O1119756 0.541 7.203 15.542 -0.1777 -0.3515 -0.0146 +37215POPC C119757 0.664 7.233 15.472 0.2878 0.1028 0.4525 +37215POPC HA19758 0.673 7.325 15.410 0.1715 -2.2170 -3.3399 +37215POPC HB19759 0.676 7.151 15.398 1.5726 1.2550 -0.6714 +37215POPC C219760 0.785 7.226 15.561 -0.5239 -0.0556 1.2114 +37215POPC HS19761 0.800 7.117 15.575 -2.7950 -0.4608 0.8098 +37215POPC O2119762 0.769 7.299 15.688 -0.8264 -0.2029 0.1590 +37215POPC C2119763 0.734 7.232 15.791 0.9661 0.2691 0.2136 +37215POPC O2219764 0.706 7.113 15.789 0.0756 -0.6728 -0.0097 +37215POPC C2219765 0.710 7.328 15.908 0.0893 0.1382 0.6490 +37215POPC H2R19766 0.644 7.276 15.981 -1.2176 -0.2087 -0.7446 +37215POPC H2S19767 0.656 7.416 15.867 0.1068 -0.1903 -0.0875 +37215POPC C319768 0.918 7.278 15.496 -0.3373 -0.3311 -0.3856 +37215POPC HX19769 0.901 7.386 15.474 -0.9660 -0.2361 0.5227 +37215POPC HY19770 0.933 7.211 15.409 1.6971 0.0072 -0.3387 +37215POPC O3119771 1.029 7.257 15.587 -0.2025 -0.2897 0.0137 +37215POPC C3119772 1.079 7.128 15.605 0.3728 -0.8326 -0.1548 +37215POPC O3219773 1.044 7.037 15.533 0.5327 -0.2970 -0.3199 +37215POPC C3219774 1.181 7.111 15.716 0.3182 -0.2012 -0.7650 +37215POPC H2X19775 1.264 7.184 15.708 0.9746 -1.0801 -2.4744 +37215POPC H2Y19776 1.230 7.011 15.705 -0.2381 -0.5527 -0.1392 +37215POPC C2319777 0.838 7.380 15.972 0.1987 0.5484 0.1172 +37215POPC H3R19778 0.911 7.431 15.906 -0.3344 0.3204 -0.6587 +37215POPC H3S19779 0.901 7.295 16.006 1.2830 -0.2011 -3.4445 +37215POPC C2419780 0.790 7.460 16.098 0.4680 0.1834 -0.5500 +37215POPC H4R19781 0.697 7.422 16.145 0.3198 -0.7372 -1.5448 +37215POPC H4S19782 0.775 7.566 16.067 2.8129 0.7093 -0.0252 +37215POPC C2519783 0.907 7.467 16.195 0.1232 -0.1909 -0.6460 +37215POPC H5R19784 0.990 7.509 16.133 0.0614 -0.5549 -0.9825 +37215POPC H5S19785 0.939 7.362 16.215 -0.4287 -0.5907 -1.7771 +37215POPC C2619786 0.892 7.542 16.332 -0.5216 -0.6113 0.5292 +37215POPC H6R19787 0.844 7.639 16.306 1.4166 -0.1874 -1.7818 +37215POPC H6S19788 0.990 7.564 16.379 -1.3315 -0.2430 2.1323 +37215POPC C2719789 0.811 7.457 16.434 -0.8329 0.4867 0.1835 +37215POPC H7R19790 0.846 7.353 16.420 1.3610 1.2456 -0.3174 +37215POPC H7S19791 0.704 7.467 16.404 -0.5533 -0.4534 -1.1833 +37215POPC C2819792 0.843 7.500 16.576 0.1898 0.1823 0.0776 +37215POPC H8R19793 0.847 7.610 16.586 -2.5409 0.2805 0.9030 +37215POPC H8S19794 0.937 7.461 16.619 -0.6920 0.0367 1.9879 +37215POPC C2919795 0.734 7.438 16.666 0.2464 0.1874 0.4463 +37215POPC H9119796 0.636 7.436 16.618 0.9429 -1.3830 -1.0264 +37215POPC C21019797 0.753 7.367 16.782 -0.0948 -0.0379 1.0627 +37215POPC H10119798 0.667 7.326 16.838 -0.1661 -2.4003 -0.6480 +37215POPC C21119799 0.882 7.351 16.857 0.2865 0.4496 0.5644 +37215POPC H11R19800 0.964 7.392 16.795 -0.4713 1.1631 0.0196 +37215POPC H11S19801 0.898 7.241 16.866 -0.3027 0.4792 2.4548 +37215POPC C21219802 0.870 7.431 16.991 -0.2421 0.5422 -0.3980 +37215POPC H12R19803 0.790 7.396 17.059 -3.7355 4.1826 -2.2182 +37215POPC H12S19804 0.848 7.537 16.966 1.2531 0.8955 -0.3215 +37215POPC C21319805 0.997 7.426 17.068 -0.4262 -0.0503 -0.3663 +37215POPC H13R19806 1.070 7.476 17.001 -0.1093 -1.8439 -1.4172 +37215POPC H13S19807 1.037 7.326 17.093 -1.8905 -0.6578 -0.3648 +37215POPC C21419808 0.982 7.509 17.203 -0.1553 -0.6532 0.3460 +37215POPC H14R19809 1.069 7.517 17.272 -0.1159 -0.0937 0.2380 +37215POPC H14S19810 0.904 7.452 17.259 0.5891 -0.1944 1.9136 +37215POPC C21519811 0.930 7.650 17.194 -0.1129 -0.3180 -0.2060 +37215POPC H15R19812 0.829 7.653 17.149 0.6180 -1.4675 -2.0440 +37215POPC H15S19813 1.000 7.702 17.125 -0.2167 -0.6590 -0.5670 +37215POPC C21619814 0.941 7.726 17.332 0.1863 0.0835 -0.0846 +37215POPC H16R19815 1.044 7.716 17.374 0.5882 -1.0913 -1.2735 +37215POPC H16S19816 0.872 7.680 17.406 -0.2375 -1.4519 -1.3752 +37215POPC C21719817 0.899 7.870 17.317 0.5670 -0.6654 0.7620 +37215POPC H17R19818 0.792 7.876 17.287 1.1901 -2.2945 -2.2086 +37215POPC H17S19819 0.955 7.916 17.232 -2.5675 -0.2702 -1.2471 +37215POPC C21819820 0.923 7.936 17.445 -0.8857 -0.2453 0.3469 +37215POPC H18R19821 0.896 7.868 17.528 1.7165 0.1802 1.6443 +37215POPC H18S19822 0.865 8.030 17.460 0.9818 0.8137 1.3606 +37215POPC H18T19823 1.029 7.959 17.469 -1.0740 -0.7144 1.6926 +37215POPC C3319824 1.116 7.123 15.854 0.8799 0.3393 -0.5446 +37215POPC H3X19825 1.033 7.050 15.866 2.0580 -1.1861 -1.2625 +37215POPC H3Y19826 1.071 7.222 15.874 -1.3288 -0.6134 -0.5786 +37215POPC C3419827 1.211 7.094 15.977 -0.3910 0.6444 1.5474 +37215POPC H4X19828 1.288 7.174 15.974 0.3899 -0.1151 -0.6271 +37215POPC H4Y19829 1.256 6.994 15.962 -0.4998 1.0345 -3.0332 +37215POPC C3519830 1.152 7.095 16.119 -0.6092 -0.0522 0.6366 +37215POPC H5X19831 1.059 7.035 16.112 -0.2101 -0.4471 -2.5014 +37215POPC H5Y19832 1.116 7.199 16.133 -1.4918 0.1628 -2.4494 +37215POPC C3619833 1.245 7.062 16.232 -0.4352 0.2489 -0.4634 +37215POPC H6X19834 1.299 7.150 16.273 -1.3138 0.2832 0.6952 +37215POPC H6Y19835 1.325 6.994 16.198 -0.6953 -0.0821 -0.4237 +37215POPC C3719836 1.153 7.014 16.348 -0.1022 -0.1432 -0.7014 +37215POPC H7X19837 1.210 6.943 16.411 0.3793 1.9909 1.3991 +37215POPC H7Y19838 1.069 6.955 16.306 0.5441 -0.1094 -2.0917 +37215POPC C3819839 1.082 7.123 16.432 0.4167 -0.6002 -0.7399 +37215POPC H8X19840 1.004 7.076 16.495 -0.0535 0.1995 -0.7152 +37215POPC H8Y19841 1.020 7.191 16.370 -0.9721 1.7540 2.9387 +37215POPC C3919842 1.174 7.210 16.529 -0.6349 0.4889 -0.0789 +37215POPC H9X19843 1.113 7.260 16.607 1.3850 0.7891 1.3697 +37215POPC H9Y19844 1.207 7.296 16.468 -0.4438 -0.7566 -1.8345 +37215POPC C31019845 1.286 7.149 16.592 -0.2997 0.1297 -0.0317 +37215POPC H10X19846 1.360 7.131 16.511 0.2774 1.4932 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15.591 -0.5203 -0.2139 0.6942 +37216POPC H3R19912 0.859 2.881 15.507 1.3846 -1.3792 1.0037 +37216POPC H3S19913 0.820 3.040 15.583 0.7318 1.1235 4.0761 +37216POPC C2419914 0.868 2.876 15.728 -0.1961 -0.0604 -0.4951 +37216POPC H4R19915 0.905 2.948 15.805 0.7301 -1.0975 0.0575 +37216POPC H4S19916 0.950 2.802 15.716 -0.9296 -1.0210 0.3052 +37216POPC C2519917 0.741 2.808 15.772 -0.0380 0.3075 0.2198 +37216POPC H5R19918 0.730 2.711 15.720 0.3414 -0.3190 1.2903 +37216POPC H5S19919 0.664 2.876 15.728 0.9246 0.9412 -0.5486 +37216POPC C2619920 0.729 2.793 15.924 -0.1502 -0.2891 -0.0549 +37216POPC H6R19921 0.728 2.897 15.964 0.2644 -0.4150 0.3033 +37216POPC H6S19922 0.821 2.744 15.963 -0.3868 1.5587 3.1743 +37216POPC C2719923 0.613 2.710 15.982 0.0219 -0.9049 0.0596 +37216POPC H7R19924 0.616 2.605 15.945 -2.9956 -0.9680 -0.3056 +37216POPC H7S19925 0.514 2.745 15.947 -0.1002 -0.6943 0.5965 +37216POPC C2819926 0.599 2.711 16.136 -0.1112 0.6610 -0.0605 +37216POPC H8R19927 0.683 2.648 16.172 -0.2771 0.4555 -0.0348 +37216POPC H8S19928 0.503 2.661 16.161 -0.7660 1.8022 -0.2637 +37216POPC C2919929 0.598 2.850 16.188 -0.4765 0.7802 0.4486 +37216POPC H9119930 0.516 2.913 16.152 -2.1542 -1.2245 0.5602 +37216POPC C21019931 0.680 2.913 16.273 -0.2185 -0.1441 0.0663 +37216POPC H10119932 0.652 3.015 16.301 -0.3219 0.1920 -1.2250 +37216POPC C21119933 0.794 2.851 16.348 -0.0007 -0.2065 -0.2281 +37216POPC H11R19934 0.888 2.890 16.305 0.0907 -2.7985 -2.6847 +37216POPC H11S19935 0.795 2.740 16.337 -0.8070 -0.1236 -1.2362 +37216POPC C21219936 0.778 2.885 16.501 -0.4680 0.1014 -0.7496 +37216POPC H12R19937 0.767 2.993 16.528 1.2333 -0.5218 3.1122 +37216POPC H12S19938 0.872 2.851 16.548 -0.6619 0.9249 0.2923 +37216POPC C21319939 0.666 2.811 16.573 -0.1913 0.4859 0.4131 +37216POPC H13R19940 0.689 2.702 16.578 3.2594 1.0225 -0.9665 +37216POPC H13S19941 0.570 2.820 16.518 -1.2859 1.2933 2.3737 +37216POPC C21419942 0.641 2.859 16.719 -0.4619 0.4549 0.0835 +37216POPC H14R19943 0.572 2.946 16.714 -0.4957 0.4053 -0.3816 +37216POPC H14S19944 0.744 2.879 16.757 0.3450 -2.4387 -0.3945 +37216POPC C21519945 0.577 2.750 16.806 0.3001 -0.2191 0.2103 +37216POPC H15R19946 0.644 2.664 16.829 -1.7639 -1.5906 1.3861 +37216POPC H15S19947 0.484 2.721 16.753 0.0850 0.1218 0.3986 +37216POPC C21619948 0.513 2.800 16.934 0.0581 -1.2075 -0.3560 +37216POPC H16R19949 0.435 2.733 16.975 0.9778 -2.2266 -0.2432 +37216POPC H16S19950 0.483 2.907 16.934 0.6557 -1.0300 -0.9657 +37216POPC C21719951 0.615 2.797 17.049 -0.0800 -0.0696 0.4112 +37216POPC H17R19952 0.708 2.855 17.029 0.0083 -0.8539 -1.8154 +37216POPC H17S19953 0.651 2.692 17.049 2.6763 0.7863 0.3051 +37216POPC C21819954 0.556 2.844 17.183 -0.6869 -0.0874 0.3351 +37216POPC H18R19955 0.461 2.794 17.210 -0.6794 0.0504 0.6216 +37216POPC H18S19956 0.536 2.953 17.183 2.0666 0.5508 -1.9523 +37216POPC H18T19957 0.632 2.824 17.262 -0.9676 -0.4189 0.5235 +37216POPC C3319958 1.463 2.664 15.551 -0.1572 -0.0953 0.1761 +37216POPC H3X19959 1.435 2.769 15.569 -1.9695 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1.2492 +37217POPC H13C20008 11.276 3.833 14.846 -0.5980 1.6562 2.9149 +37217POPC C1420009 11.473 3.796 15.008 0.4757 0.6508 0.5959 +37217POPC H14A20010 11.422 3.878 15.056 -1.1406 0.8196 -1.2483 +37217POPC H14B20011 11.549 3.765 15.077 1.2570 1.0629 -0.0500 +37217POPC H14C20012 11.516 3.839 14.918 -1.1576 -0.6842 -0.8917 +37217POPC C1520013 11.453 3.600 14.871 0.2478 0.8520 0.3770 +37217POPC H15A20014 11.395 3.516 14.835 -0.1806 0.9033 0.9242 +37217POPC H15B20015 11.532 3.563 14.935 2.0460 3.6854 -0.0921 +37217POPC H15C20016 11.491 3.658 14.789 2.4939 -0.7567 0.1813 +37217POPC C1120017 11.459 3.563 15.189 0.5889 -0.0942 -0.8905 +37217POPC H11A20018 11.411 3.513 15.276 0.0444 -1.5682 -2.0065 +37217POPC H11B20019 11.511 3.650 15.236 -0.4454 0.7863 -1.3226 +37217POPC P20020 11.536 3.311 15.142 -0.3001 -0.6075 -0.2287 +37217POPC O1320021 11.654 3.245 15.090 0.5170 -0.7182 -0.1549 +37217POPC O1420022 11.402 3.283 15.084 -0.3777 -0.1236 -0.1206 +37217POPC O1220023 11.553 3.473 15.125 -0.0219 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0.3452 -0.2400 +37270POT POT23778 4.474 8.716 14.193 0.2358 0.2181 -0.0837 +37271POT POT23779 3.480 5.787 20.592 -0.2225 -0.3122 -0.2761 +37272POT POT23780 8.826 11.601 2.647 0.3217 0.0088 0.1753 +37273POT POT23781 10.379 6.084 9.153 -0.3973 -0.2546 -0.2187 +37274POT POT23782 3.301 8.042 22.384 0.1351 0.0335 -0.0248 +37275POT POT23783 3.504 8.042 9.234 -0.2441 -0.1498 -0.1149 +37276POT POT23784 7.131 9.906 13.777 -0.0324 0.4279 -0.2276 +37277POT POT23785 4.152 0.740 21.328 -0.1312 -0.1177 -0.4207 +37278POT POT23786 8.717 9.210 10.408 0.0591 0.1143 0.5226 +37279POT POT23787 6.140 2.467 12.603 0.2518 -0.0681 0.6325 +37280POT POT23788 0.078 2.354 8.674 -0.2146 0.6576 -0.3197 +37281POT POT23789 6.911 9.496 15.626 -0.5203 -0.2273 -0.0352 +37282POT POT23790 8.289 2.378 22.777 0.2827 -0.3825 0.0602 +37283POT POT23791 4.340 10.014 19.687 -0.0510 0.0332 0.0867 +37284POT POT23792 7.737 3.106 14.894 -0.3196 0.5253 -0.3475 +37285POT POT23793 7.982 10.580 10.594 0.1866 0.2452 0.0934 +37286POT POT23794 2.618 9.816 10.316 -0.0698 -0.0450 0.0828 +37287POT POT23795 6.641 5.561 23.171 0.2893 0.0852 -0.0569 +37288POT POT23796 11.201 1.077 19.890 0.1108 0.0781 -0.1158 +37289POT POT23797 2.434 1.783 2.063 -0.4871 0.0570 -0.2083 +37290POT POT23798 8.825 2.112 8.730 -0.1142 0.1593 -0.1909 +37291POT POT23799 1.617 10.644 19.606 0.2961 0.1570 -0.1353 +37292POT POT23800 7.191 4.441 13.467 -0.2655 0.0322 0.2188 +37293POT POT23801 1.551 10.565 10.651 0.2855 0.4287 -0.3775 +37294POT POT23802 6.626 0.926 11.410 -0.1111 -0.4651 0.3599 +37295POT POT23803 10.471 4.557 21.977 0.0845 0.5291 0.2261 +37296POT POT23804 7.861 4.699 9.122 -0.2410 -0.1612 -0.1392 +37297POT POT23805 7.588 1.630 21.814 -0.1910 0.0226 0.2045 +37298POT POT23806 9.770 10.718 22.223 -0.0305 0.0425 -0.3445 +37299POT POT23807 9.989 0.511 22.085 0.1851 -0.8460 -0.0744 +37300POT POT23808 2.690 6.721 10.823 -0.0773 -0.2257 -0.1046 +37301POT POT23809 10.364 4.253 3.019 -0.2925 -0.1869 0.0274 +37302POT POT23810 1.976 8.016 8.841 0.2046 0.1803 -0.0179 +37303POT POT23811 4.745 1.840 10.169 0.3237 0.0100 -0.2336 +37304POT POT23812 8.450 0.674 9.141 0.2157 -0.2416 0.1864 +37305POT POT23813 4.070 3.046 19.735 0.4205 0.1670 0.2339 +37306POT POT23814 11.254 7.259 8.469 -0.2711 0.1330 0.2424 +37307POT POT23815 2.544 11.642 23.352 -0.5646 0.1274 0.1083 +37308POT POT23816 2.362 10.927 9.169 0.1281 0.3040 0.2786 +37309POT POT23817 2.706 11.268 11.545 -0.1999 -0.1765 0.2080 +37310POT POT23818 8.848 3.838 13.305 0.4354 0.1754 -0.0880 +37311POT POT23819 8.777 7.105 21.806 -0.5586 0.0853 0.0864 +37312POT POT23820 0.586 8.577 22.396 -0.4625 -0.4127 -0.0435 +37313POT POT23821 11.092 8.473 14.184 -0.0236 -0.1875 0.4589 +37314POT POT23822 4.609 6.061 8.944 0.3430 0.3013 -0.1401 +37315POT POT23823 4.544 7.374 21.982 0.0168 0.2084 -0.1470 +37316POT POT23824 3.770 11.057 13.857 0.0293 -0.2917 0.4685 +37317POT POT23825 6.555 0.025 3.724 0.1957 -0.1398 0.2078 +37318POT POT23826 2.803 9.113 11.037 0.0720 0.1567 -0.3308 +37319POT POT23827 4.041 4.270 11.787 0.2965 0.1804 0.3048 +37320POT POT23828 11.007 8.256 15.932 -0.6388 0.1862 0.3526 +37321POT POT23829 4.424 4.887 10.325 -0.0725 0.0430 0.2794 +37322POT POT23830 1.199 6.191 10.831 -0.1324 -0.2116 -0.1551 +37323POT POT23831 11.059 11.134 9.852 -0.5358 0.2371 -0.1404 +37324POT POT23832 4.172 10.608 11.833 0.1024 -0.0491 0.2735 +37325POT POT23833 3.522 4.203 13.052 0.1188 -0.3146 0.0446 +37326POT POT23834 6.288 2.345 21.361 0.0535 0.0562 -0.2868 +37327POT POT23835 1.890 9.193 0.216 0.1102 -0.1151 -0.3983 +37328POT POT23836 10.289 3.118 23.443 -0.5629 -0.1981 0.0168 +37329POT POT23837 9.658 11.496 11.798 -0.1220 -0.2904 0.2996 +37330POT POT23838 2.305 5.927 3.605 0.0278 0.0728 -0.2632 +37331POT POT23839 0.074 1.117 0.910 0.3183 -0.0227 0.0313 +37332POT POT23840 4.741 0.731 1.187 0.1967 -0.1438 -0.3707 +37333POT POT23841 1.375 1.773 13.373 -0.1010 -0.6688 0.0458 +37334POT POT23842 7.888 6.161 19.264 -0.1176 0.3238 -0.2018 +37335POT POT23843 1.494 6.674 12.810 -0.4481 -0.2010 -0.0381 +37336POT POT23844 10.304 11.415 10.416 0.2335 0.1814 0.4578 +37337POT POT23845 10.469 6.920 8.032 0.6782 -0.4025 0.1823 +37338POT POT23846 3.356 5.057 20.907 0.1823 -0.0499 -0.1451 +37339POT POT23847 5.452 2.183 13.023 0.1616 -0.0685 0.0212 +37340POT POT23848 3.883 5.461 1.542 0.1276 0.4500 -0.1541 +37341POT POT23849 6.639 7.583 2.458 0.6053 -0.0161 0.1349 +37342CLA CLA23850 7.108 11.644 22.818 -0.1427 -0.4019 -0.0904 +37343CLA CLA23851 7.227 0.063 12.534 0.1583 0.1321 -0.0625 +37344CLA CLA23852 5.760 10.637 9.921 -0.3693 0.2187 0.4221 +37345CLA CLA23853 3.408 1.618 11.422 -0.0787 0.1294 0.0260 +37346CLA CLA23854 10.493 8.095 14.191 -0.3246 0.1350 -0.1649 +37347CLA CLA23855 1.907 8.862 2.042 0.0090 0.4210 0.1376 +37348CLA CLA23856 4.506 10.879 0.746 0.2653 -0.0036 -0.1348 +37349CLA CLA23857 1.814 4.457 10.439 0.2132 0.0252 -0.0490 +37350CLA CLA23858 9.538 10.667 21.742 0.1291 0.0672 0.1163 +37351CLA CLA23859 7.100 7.885 14.754 -0.4734 0.3066 -0.1474 +37352CLA CLA23860 7.217 6.813 3.053 -0.0213 0.0988 0.0619 +37353CLA CLA23861 8.197 10.029 2.242 -0.0958 -0.3049 -0.0347 +37354CLA CLA23862 4.471 7.681 22.952 0.1223 -0.1239 0.0526 +37355CLA CLA23863 9.713 0.825 20.182 -0.0318 0.2799 0.4067 +37356CLA CLA23864 0.258 2.081 11.634 -0.2194 0.0980 0.3055 +37357CLA CLA23865 2.480 1.284 14.303 0.0577 0.2811 0.0232 +37358CLA CLA23866 6.714 8.577 21.296 0.2722 0.2587 0.3997 +37359CLA CLA23867 0.523 9.469 3.287 -0.1429 0.2808 -0.0176 +37360CLA CLA23868 5.026 6.068 0.343 0.1352 0.3437 0.3527 +37361CLA CLA23869 9.860 1.699 11.243 -0.3703 0.0853 0.2007 +37362CLA CLA23870 10.055 10.295 10.321 -0.0973 0.3848 0.0080 +37363CLA CLA23871 4.126 8.611 11.862 0.1937 -0.1332 -0.8249 +37364CLA CLA23872 11.181 4.102 14.852 0.1725 0.0906 0.0804 +37365CLA CLA23873 1.129 6.405 3.397 -0.0583 -0.1324 -0.0900 +37366CLA CLA23874 6.327 7.172 0.220 0.3221 -0.0190 0.1078 +37367CLA CLA23875 2.222 6.393 13.445 -0.1010 -0.2158 -0.2297 +37368CLA CLA23876 8.218 4.693 1.589 -0.0749 0.0239 -0.0352 +37369CLA CLA23877 5.042 5.020 13.211 -0.0447 -0.3135 0.0352 +37370CLA CLA23878 0.583 6.578 20.750 -0.1590 -0.0506 -0.0175 +37371CLA CLA23879 6.298 11.253 2.986 -0.2691 -0.0401 0.1153 +37372CLA CLA23880 6.762 2.089 11.883 -0.2401 0.0248 -0.1987 +37373CLA CLA23881 1.143 4.104 23.051 0.2280 0.0802 -0.1176 +37374CLA CLA23882 10.830 5.608 2.860 -0.0781 -0.1373 0.0045 +37375CLA CLA23883 0.291 5.914 2.596 0.0163 -0.0771 -0.0559 +37376CLA CLA23884 3.791 6.563 11.732 -0.0781 0.2393 0.0149 +37377CLA CLA23885 4.282 10.397 12.019 0.2717 0.2199 0.1007 +37378CLA CLA23886 2.251 0.969 23.359 -0.0676 -0.2049 0.3591 +37379CLA CLA23887 4.385 8.472 13.448 0.4942 -0.0890 0.3955 +37380CLA CLA23888 8.198 6.447 4.185 -0.3726 0.1736 0.2760 +37381CLA CLA23889 9.969 0.740 8.733 -0.2738 -0.6677 0.2525 +37382CLA CLA23890 1.904 8.088 12.894 0.2812 0.2510 0.0068 +37383CLA CLA23891 2.740 10.752 20.930 -0.0190 0.2261 -0.4099 +37384CLA CLA23892 3.300 7.334 3.519 0.2799 -0.0906 0.1812 +37385CLA CLA23893 7.863 6.681 1.697 0.2620 0.4679 -0.4603 +37386CLA CLA23894 8.138 9.489 13.338 0.0891 -0.2274 0.0515 +37387CLA CLA23895 8.251 0.120 22.357 0.1517 -0.4230 -0.0481 +37388CLA CLA23896 8.567 8.347 20.507 0.0022 -0.6085 -0.7824 +37389CLA CLA23897 0.086 1.008 10.774 0.4649 -0.1654 0.4509 +37390CLA CLA23898 10.170 8.535 1.268 0.3049 -0.4565 -0.1503 +37391CLA CLA23899 0.482 0.354 23.201 -0.0136 0.0508 -0.0014 +37392CLA CLA23900 0.706 3.696 21.295 0.0265 -0.2330 0.0675 +37393CLA CLA23901 10.906 7.370 11.894 -0.2966 -0.0103 -0.0085 +37394CLA CLA23902 0.953 9.456 9.451 -0.2174 -0.3030 0.5283 +37395CLA CLA23903 8.467 3.450 15.375 0.1639 0.1031 0.0613 +37396CLA CLA23904 5.733 6.269 3.594 -0.0540 0.2247 0.1607 +37397CLA CLA23905 1.909 7.566 10.808 0.2396 0.5604 -0.7682 +37398CLA CLA23906 11.380 5.406 20.820 0.3996 0.1523 0.0606 +37399CLA CLA23907 7.773 8.945 0.660 0.1062 0.0122 -0.3169 +37400CLA CLA23908 7.109 9.209 0.516 0.0026 0.2634 -0.1708 +37401CLA CLA23909 7.851 1.844 22.114 0.3967 0.0559 0.2824 +37402CLA CLA23910 9.025 3.594 8.413 0.5566 0.5887 0.0370 +37403CLA CLA23911 5.694 11.123 1.059 0.6436 0.2876 0.0818 +37404CLA CLA23912 3.554 3.064 13.599 -0.1430 0.4585 0.1939 +37405CLA CLA23913 5.906 5.329 13.548 -0.7951 0.0859 0.1905 +37406CLA CLA23914 4.519 3.917 19.688 0.0520 0.0129 0.1065 +37407CLA CLA23915 7.152 7.533 10.231 -0.2437 0.2627 0.0061 +37408CLA CLA23916 5.668 5.853 0.661 -0.0868 -0.1922 -0.0673 +37409CLA CLA23917 5.328 8.129 0.837 0.0726 -0.0994 0.2961 +37410CLA CLA23918 2.844 5.111 9.737 -0.1868 0.2410 0.2045 +37411CLA CLA23919 4.928 0.951 9.575 0.4729 -0.2849 -0.2906 +37412CLA CLA23920 11.276 5.503 8.509 -0.1246 -0.1486 0.2763 +37413CLA CLA23921 3.206 3.648 2.547 -0.3395 0.4606 0.2892 +37414CLA CLA23922 0.676 6.006 1.107 0.0407 -0.0334 0.0069 +37415CLA CLA23923 0.506 0.602 3.038 -0.2967 -0.0277 -0.0738 +37416CLA CLA23924 0.798 4.487 14.919 -0.0090 0.5471 -0.3469 +37417CLA CLA23925 10.664 6.901 0.528 0.4961 0.3126 0.0244 +37418CLA CLA23926 11.380 11.122 0.078 -0.1995 0.0636 -0.3081 +37419CLA CLA23927 0.991 9.671 22.060 -0.3938 -0.4973 -0.3478 +37420CLA CLA23928 11.293 1.494 1.012 0.2275 0.1374 0.3297 +37421CLA CLA23929 11.417 8.913 22.184 0.1637 0.3252 0.3726 +37422CLA CLA23930 7.342 2.808 13.464 -0.3340 0.0896 -0.0903 +37423CLA CLA23931 7.205 7.863 14.056 0.0306 -0.0922 0.1304 +37424CLA CLA23932 4.463 1.147 11.083 0.0853 0.3289 -0.2469 +37425CLA CLA23933 2.566 5.939 1.997 0.0648 -0.1464 0.2548 +37426CLA CLA23934 1.588 1.457 0.113 -0.1272 0.5400 -0.2527 +37427CLA CLA23935 0.034 0.043 11.877 -0.1560 -0.4512 0.0413 +37428CLA CLA23936 1.589 6.542 23.510 -0.1624 -0.1101 -0.0394 +37429CLA CLA23937 9.682 8.787 8.786 -0.3619 -0.0299 0.3349 +37430CLA CLA23938 5.629 2.985 9.046 -0.3757 -0.0847 0.0576 +37431CLA CLA23939 9.911 5.980 10.419 -0.2678 0.0503 0.1732 +37432CLA CLA23940 10.490 2.665 2.096 -0.1252 0.0759 0.0972 +37433CLA CLA23941 11.330 3.245 10.701 -0.1551 0.0012 0.0793 +37434CLA CLA23942 8.612 0.165 10.298 -0.0600 0.0638 -0.3602 +37435CLA CLA23943 10.320 7.755 3.216 -0.0646 0.1521 -0.0460 +37436CLA CLA23944 4.518 3.690 10.501 -0.2501 -0.0428 -0.0406 +37437CLA CLA23945 11.431 10.559 8.982 -0.4514 -0.0659 0.4050 +37438CLA CLA23946 8.484 11.592 21.328 -0.0944 -0.1992 0.2383 +37439CLA CLA23947 4.688 8.596 15.058 -0.0922 0.4320 -0.3131 +37440CLA CLA23948 0.200 11.101 12.113 0.5075 -0.6201 0.0063 +37441CLA CLA23949 2.267 2.032 13.505 -0.1476 0.4353 -0.1639 +37442CLA CLA23950 10.137 5.308 23.088 0.2917 0.2162 -0.2531 +37443CLA CLA23951 4.848 10.196 13.286 0.3403 -0.0705 -0.0775 +37444CLA CLA23952 5.485 1.250 2.855 -0.0300 -0.2085 0.0056 +37445CLA CLA23953 4.082 2.284 21.856 0.2203 0.3531 0.3709 +37446CLA CLA23954 2.772 10.057 9.004 -0.0551 -0.0688 0.3264 +37447CLA CLA23955 6.171 0.793 13.320 -0.2923 -0.4670 -0.1141 +37448CLA CLA23956 3.775 5.199 23.355 0.2076 -0.4087 0.1098 +37449CLA CLA23957 11.117 4.214 8.541 -0.0534 -0.1030 -0.1198 +37450CLA CLA23958 6.924 10.440 22.201 0.5371 -0.3477 -0.3276 +37451TIP3 OH223959 6.365 2.979 21.816 -0.0019 0.1837 0.7411 +37451TIP3 H123960 6.450 2.984 21.860 -0.0630 0.8780 0.7852 +37451TIP3 H223961 6.373 3.036 21.740 -0.1118 -0.5141 0.1938 +37452TIP3 OH223962 2.031 2.917 4.196 0.1339 0.1545 -0.1431 +37452TIP3 H123963 2.120 2.881 4.188 0.6408 0.9281 1.5176 +37452TIP3 H223964 2.041 2.993 4.254 -1.6469 0.1387 0.2409 +37453TIP3 OH223965 2.609 7.939 22.206 -0.3487 -0.6017 -0.0712 +37453TIP3 H123966 2.633 7.902 22.291 -2.2546 -0.5249 0.5609 +37453TIP3 H223967 2.514 7.952 22.212 -0.4028 0.1718 -1.9264 +37454TIP3 OH223968 5.066 1.608 22.071 0.1252 0.3178 0.2952 +37454TIP3 H123969 5.042 1.551 21.998 0.2871 -0.1116 0.5699 +37454TIP3 H223970 5.067 1.550 22.147 2.6014 0.1458 0.2091 +37455TIP3 OH223971 7.331 4.160 0.304 -0.1083 -0.0885 -0.3246 +37455TIP3 H123972 7.285 4.092 0.255 0.7003 -0.6953 -0.2613 +37455TIP3 H223973 7.273 4.180 0.377 0.7505 -2.6055 1.1759 +37456TIP3 OH223974 6.617 5.615 20.639 -0.2691 -0.0331 0.0526 +37456TIP3 H123975 6.569 5.582 20.715 0.4105 -0.1354 0.4565 +37456TIP3 H223976 6.709 5.610 20.666 0.1118 -1.6409 -1.3856 +37457TIP3 OH223977 3.456 9.258 3.955 0.6010 -0.0276 0.7170 +37457TIP3 H123978 3.502 9.190 3.906 0.5217 0.3839 0.0690 +37457TIP3 H223979 3.365 9.228 3.957 0.4937 0.2476 0.0961 +37458TIP3 OH223980 8.227 4.151 2.884 -0.3865 -0.5598 -0.0073 +37458TIP3 H123981 8.190 4.107 2.960 0.5711 0.1537 0.9151 +37458TIP3 H223982 8.218 4.088 2.813 -0.8440 -1.4489 0.8089 +37459TIP3 OH223983 11.040 1.597 2.215 0.1961 -0.1145 0.0385 +37459TIP3 H123984 10.994 1.651 2.280 1.6301 0.0898 0.9419 +37459TIP3 H223985 11.056 1.657 2.142 -0.7359 -0.1310 -0.1989 +37460TIP3 OH223986 3.320 8.566 1.671 -0.1695 -0.0094 0.1548 +37460TIP3 H123987 3.413 8.579 1.686 -0.5088 0.7702 1.8254 +37460TIP3 H223988 3.281 8.567 1.758 -1.8685 0.7565 -0.5571 +37461TIP3 OH223989 8.387 1.878 1.496 -0.2880 -0.1148 0.1666 +37461TIP3 H123990 8.322 1.837 1.438 -1.5028 0.9994 0.6861 +37461TIP3 H223991 8.471 1.862 1.452 -0.8948 -1.5171 -0.5768 +37462TIP3 OH223992 9.327 1.399 21.274 0.2451 0.2590 -0.4443 +37462TIP3 H123993 9.271 1.438 21.208 1.4614 0.1190 -1.6115 +37462TIP3 H223994 9.306 1.305 21.271 -2.0995 0.5942 1.7955 +37463TIP3 OH223995 11.577 4.397 1.099 -0.2597 -0.0461 -0.0796 +37463TIP3 H123996 11.609 4.395 1.189 -0.3756 -1.0012 -0.0600 +37463TIP3 H223997 11.604 4.484 1.067 -0.8693 0.5975 1.0927 +37464TIP3 OH223998 0.857 11.099 22.264 0.0740 0.8092 0.0492 +37464TIP3 H123999 0.925 11.147 22.216 0.7312 0.0049 0.1476 +37464TIP3 H224000 0.886 11.102 22.355 -1.2442 2.4589 0.4584 +37465TIP3 OH224001 5.636 1.958 21.790 0.2553 -0.2578 0.0806 +37465TIP3 H124002 5.550 1.916 21.792 -0.0898 0.2692 -1.7235 +37465TIP3 H224003 5.697 1.889 21.818 -0.6988 -0.7147 1.1254 +37466TIP3 OH224004 7.946 3.454 1.546 0.3363 -0.5134 -0.3061 +37466TIP3 H124005 7.950 3.405 1.463 -1.0531 -0.2613 -0.5380 +37466TIP3 H224006 7.959 3.388 1.613 -0.3615 -1.0240 -0.6636 +37467TIP3 OH224007 2.902 10.100 2.076 0.1948 -0.3348 -0.1984 +37467TIP3 H124008 2.973 10.052 2.033 1.5498 1.1274 0.3038 +37467TIP3 H224009 2.921 10.192 2.058 -2.0782 0.0842 -0.7491 +37468TIP3 OH224010 0.092 1.940 21.566 0.6832 0.4083 0.2002 +37468TIP3 H124011 0.129 1.854 21.588 0.7548 0.8997 2.1711 +37468TIP3 H224012 0.142 1.968 21.490 1.5289 -0.7535 0.2885 +37469TIP3 OH224013 6.418 4.358 4.424 0.1124 -0.2907 -0.5077 +37469TIP3 H124014 6.465 4.411 4.488 -2.1220 1.2911 -0.0558 +37469TIP3 H224015 6.354 4.309 4.476 0.3708 -1.4426 -1.2318 +37470TIP3 OH224016 1.729 4.545 1.182 -0.0852 0.1765 0.4101 +37470TIP3 H124017 1.731 4.542 1.278 1.9537 -1.2419 0.3770 +37470TIP3 H224018 1.686 4.463 1.157 -0.6684 0.5715 0.0850 +37471TIP3 OH224019 0.607 8.439 0.550 0.4619 0.1781 -0.2698 +37471TIP3 H124020 0.562 8.355 0.549 1.0220 -0.1457 0.7198 +37471TIP3 H224021 0.538 8.504 0.559 -0.1666 -0.0101 -2.8669 +37472TIP3 OH224022 1.356 6.147 1.020 0.5832 -0.0074 0.2012 +37472TIP3 H124023 1.300 6.157 0.944 -0.5519 -0.7020 0.9201 +37472TIP3 H224024 1.311 6.195 1.090 1.9312 1.1735 0.2994 +37473TIP3 OH224025 7.995 8.293 22.734 0.1345 0.8497 0.1144 +37473TIP3 H124026 7.901 8.311 22.738 0.1581 0.9615 0.1746 +37473TIP3 H224027 8.002 8.216 22.677 0.1332 1.8182 -1.2595 +37474TIP3 OH224028 8.849 9.366 0.838 0.0320 0.0954 -0.3946 +37474TIP3 H124029 8.774 9.336 0.889 0.5113 0.1053 0.3201 +37474TIP3 H224030 8.873 9.289 0.785 0.1511 -0.2344 0.1295 +37475TIP3 OH224031 10.103 6.834 20.747 0.5730 -0.1744 -0.8212 +37475TIP3 H124032 10.109 6.927 20.725 1.0187 -0.0327 -0.1364 +37475TIP3 H224033 10.160 6.791 20.683 1.4531 0.1767 -0.2934 +37476TIP3 OH224034 9.986 5.729 1.454 -0.6131 -0.1077 -0.1768 +37476TIP3 H124035 9.944 5.644 1.464 1.5525 -1.1139 0.9542 +37476TIP3 H224036 10.077 5.715 1.482 -0.1325 2.5273 -0.1444 +37477TIP3 OH224037 0.597 0.913 2.615 0.4296 -0.1203 0.0000 +37477TIP3 H124038 0.557 0.934 2.531 -2.3370 0.3238 1.3418 +37477TIP3 H224039 0.561 0.828 2.638 1.4936 -0.4332 0.6005 +37478TIP3 OH224040 4.039 7.433 21.726 -0.0003 -0.6029 0.1165 +37478TIP3 H124041 4.134 7.424 21.722 0.4899 2.1771 2.2210 +37478TIP3 H224042 4.009 7.417 21.636 2.4189 -1.4698 -0.6121 +37479TIP3 OH224043 0.791 9.439 21.997 -0.1858 -0.4359 0.1348 +37479TIP3 H124044 0.762 9.426 21.906 0.2998 -0.1718 -0.0619 +37479TIP3 H224045 0.847 9.517 21.993 1.4472 -1.5495 0.3018 +37480TIP3 OH224046 2.242 0.965 1.047 -0.0024 -0.2529 -0.4960 +37480TIP3 H124047 2.188 1.040 1.024 1.1771 0.3871 -1.2911 +37480TIP3 H224048 2.204 0.892 0.998 -2.7165 -0.8212 2.2134 +37481TIP3 OH224049 7.582 10.083 1.016 -0.5837 0.5634 -0.0749 +37481TIP3 H124050 7.525 10.039 0.953 -1.0435 -0.0318 0.7329 +37481TIP3 H224051 7.556 10.175 1.011 -4.9674 -0.1244 3.4233 +37482TIP3 OH224052 8.632 2.817 20.611 -0.0924 -0.1662 -0.5085 +37482TIP3 H124053 8.597 2.836 20.524 -1.6987 0.0752 0.1489 +37482TIP3 H224054 8.615 2.724 20.624 -1.5100 0.1655 0.2166 +37483TIP3 OH224055 11.242 9.478 2.889 -0.3870 -0.1986 -0.2002 +37483TIP3 H124056 11.237 9.531 2.968 1.3747 -0.7589 0.3337 +37483TIP3 H224057 11.189 9.526 2.825 -2.6150 -0.2113 1.5275 +37484TIP3 OH224058 5.081 2.503 22.196 0.0011 0.1686 0.3024 +37484TIP3 H124059 5.094 2.564 22.269 -1.3494 -1.3944 1.9606 +37484TIP3 H224060 5.016 2.546 22.140 -0.7777 0.3926 1.3355 +37485TIP3 OH224061 7.544 4.700 2.193 -0.0820 0.5340 0.1017 +37485TIP3 H124062 7.581 4.726 2.109 1.2350 -1.8439 -0.1295 +37485TIP3 H224063 7.484 4.628 2.172 0.0060 0.1346 1.1571 +37486TIP3 OH224064 6.758 11.609 2.159 -0.8726 -0.2177 0.0276 +37486TIP3 H124065 6.733 11.573 2.244 0.0573 -0.2645 0.2916 +37486TIP3 H224066 6.847 11.578 2.145 -0.7446 0.4143 -0.6303 +37487TIP3 OH224067 4.731 5.442 3.017 0.3387 0.0167 0.1614 +37487TIP3 H124068 4.644 5.480 3.030 -0.2893 -1.3786 0.3088 +37487TIP3 H224069 4.775 5.454 3.101 -0.1943 -0.3922 0.5087 +37488TIP3 OH224070 7.022 7.572 2.618 0.1326 -0.2871 -0.1281 +37488TIP3 H124071 6.990 7.610 2.536 2.0421 1.6925 -0.0544 +37488TIP3 H224072 7.027 7.646 2.678 -0.9976 -1.6614 1.7373 +37489TIP3 OH224073 9.666 6.024 22.937 0.0930 0.3304 0.2210 +37489TIP3 H124074 9.655 5.991 22.847 -1.4221 -0.0209 0.5031 +37489TIP3 H224075 9.643 6.117 22.932 -0.2268 0.2557 0.2820 +37490TIP3 OH224076 7.480 5.311 2.440 -0.3148 -0.4348 -0.2700 +37490TIP3 H124077 7.530 5.291 2.361 -0.7081 -1.0053 -0.3807 +37490TIP3 H224078 7.389 5.288 2.418 -0.4695 -0.3524 0.2560 +37491TIP3 OH224079 3.638 5.634 22.022 -0.5936 0.2076 -0.2039 +37491TIP3 H124080 3.719 5.663 22.064 0.9411 -1.4402 -1.8421 +37491TIP3 H224081 3.611 5.709 21.968 1.0623 0.0597 -1.2963 +37492TIP3 OH224082 4.214 2.537 4.220 -0.3916 0.4200 -0.4491 +37492TIP3 H124083 4.290 2.515 4.167 1.3516 -1.9095 2.6160 +37492TIP3 H224084 4.144 2.482 4.186 -0.2288 1.2129 -2.1451 +37493TIP3 OH224085 0.404 8.111 20.007 0.0730 0.2560 -0.0664 +37493TIP3 H124086 0.496 8.133 19.994 0.1520 0.0111 0.0607 +37493TIP3 H224087 0.403 8.068 20.093 -0.1862 0.4120 0.0082 +37494TIP3 OH224088 7.984 9.323 1.751 -0.3423 0.3680 0.0739 +37494TIP3 H124089 7.920 9.252 1.747 -0.1015 -0.0432 2.2699 +37494TIP3 H224090 7.931 9.403 1.752 -0.7523 0.1010 0.1244 +37495TIP3 OH224091 1.630 1.800 0.640 0.1576 -0.1278 0.5050 +37495TIP3 H124092 1.619 1.723 0.696 0.7720 -1.2261 -0.8016 +37495TIP3 H224093 1.606 1.768 0.552 -0.7376 1.5129 0.1149 +37496TIP3 OH224094 8.503 6.598 20.284 -0.2407 0.4298 0.0306 +37496TIP3 H124095 8.460 6.563 20.206 0.2312 -2.0740 0.7939 +37496TIP3 H224096 8.596 6.593 20.265 -0.1352 0.3034 0.5535 +37497TIP3 OH224097 0.797 10.479 3.557 -0.7334 -0.2980 -0.2070 +37497TIP3 H124098 0.876 10.494 3.609 -1.7350 2.7302 0.6620 +37497TIP3 H224099 0.780 10.386 3.566 2.1483 -0.8713 0.3916 +37498TIP3 OH224100 1.244 7.261 20.219 -0.5683 0.5150 0.7666 +37498TIP3 H124101 1.315 7.300 20.169 -0.2713 1.3673 1.8152 +37498TIP3 H224102 1.198 7.206 20.156 0.9558 0.0071 0.0366 +37499TIP3 OH224103 4.818 3.163 21.830 0.1302 0.5314 0.2627 +37499TIP3 H124104 4.775 3.243 21.802 -0.7356 -0.0347 -0.0908 +37499TIP3 H224105 4.907 3.189 21.853 0.1767 1.4145 -0.8429 +37500TIP3 OH224106 7.019 5.217 1.781 -0.6628 0.3674 0.3475 +37500TIP3 H124107 7.006 5.202 1.874 -0.4304 0.4819 0.3989 +37500TIP3 H224108 7.016 5.313 1.772 -3.5350 0.3227 -0.1672 +37501TIP3 OH224109 2.518 2.631 2.425 0.3213 0.3725 0.0596 +37501TIP3 H124110 2.504 2.626 2.520 -0.8857 -0.8080 -0.1530 +37501TIP3 H224111 2.453 2.694 2.394 -1.9592 -2.0021 -0.3921 +37502TIP3 OH224112 1.507 0.814 22.016 -0.2207 -0.4929 0.0031 +37502TIP3 H124113 1.484 0.725 21.988 0.1541 -0.5616 -0.0872 +37502TIP3 H224114 1.588 0.803 22.066 -0.1481 -0.1949 -0.0475 +37503TIP3 OH224115 4.848 6.820 1.759 -0.1263 -0.2481 0.0892 +37503TIP3 H124116 4.888 6.904 1.737 1.4948 -0.2263 2.6506 +37503TIP3 H224117 4.756 6.828 1.732 0.2129 1.9803 -0.5377 +37504TIP3 OH224118 1.561 0.411 2.430 0.0129 1.2923 0.1069 +37504TIP3 H124119 1.588 0.319 2.435 0.2418 1.2814 -1.0321 +37504TIP3 H224120 1.537 0.424 2.338 -1.7675 1.9069 0.6225 +37505TIP3 OH224121 4.834 10.851 3.488 -0.2126 0.6570 -0.3079 +37505TIP3 H124122 4.828 10.890 3.401 -3.2080 2.6022 0.6192 +37505TIP3 H224123 4.745 10.820 3.507 0.7662 -1.3764 1.3924 +37506TIP3 OH224124 3.190 10.749 3.128 0.6765 0.3119 0.3978 +37506TIP3 H124125 3.216 10.767 3.038 0.6391 -0.8210 0.1489 +37506TIP3 H224126 3.126 10.817 3.148 -0.2365 -0.1322 -0.8570 +37507TIP3 OH224127 10.376 6.277 1.125 -0.0036 0.0241 0.0211 +37507TIP3 H124128 10.377 6.368 1.157 -0.3782 -0.1064 0.4031 +37507TIP3 H224129 10.305 6.235 1.174 -0.7513 -0.1147 -1.1641 +37508TIP3 OH224130 7.041 5.040 20.620 0.1721 -0.3292 -0.3120 +37508TIP3 H124131 7.121 5.017 20.668 -0.1149 -0.8345 -0.0606 +37508TIP3 H224132 7.009 5.119 20.664 -0.7855 -1.4946 1.2203 +37509TIP3 OH224133 2.208 5.681 3.696 0.0165 0.2863 -0.0278 +37509TIP3 H124134 2.256 5.604 3.667 1.7667 1.6855 -1.0540 +37509TIP3 H224135 2.117 5.662 3.677 0.2170 -2.0548 1.0195 +37510TIP3 OH224136 6.461 0.613 22.189 0.1338 -0.2255 -0.0363 +37510TIP3 H124137 6.452 0.625 22.283 -2.0434 -0.8195 -0.1165 +37510TIP3 H224138 6.487 0.522 22.178 1.1989 0.0559 -0.0179 +37511TIP3 OH224139 11.223 10.980 20.429 -0.4397 0.0532 -0.1235 +37511TIP3 H124140 11.276 10.942 20.360 -0.1396 0.9336 -0.3972 +37511TIP3 H224141 11.278 11.050 20.466 -0.9445 0.1910 0.3874 +37512TIP3 OH224142 7.481 10.785 23.404 0.7807 0.0602 0.2708 +37512TIP3 H124143 7.491 10.691 23.412 -3.4496 -0.6069 -0.3122 +37512TIP3 H224144 7.497 10.803 23.311 2.1243 0.0741 0.4848 +37513TIP3 OH224145 10.438 10.954 2.401 -0.1729 -0.0020 0.4448 +37513TIP3 H124146 10.515 11.007 2.381 -0.4438 0.8877 1.6432 +37513TIP3 H224147 10.390 10.948 2.318 0.3530 0.8176 0.0735 +37514TIP3 OH224148 3.249 11.371 21.482 -0.2788 0.0844 0.2688 +37514TIP3 H124149 3.235 11.347 21.390 0.7159 -0.5524 0.2594 +37514TIP3 H224150 3.343 11.356 21.495 -0.4232 0.1324 1.4000 +37515TIP3 OH224151 0.258 8.481 20.263 -0.0103 0.6401 -0.0403 +37515TIP3 H124152 0.342 8.437 20.276 0.9880 2.3873 -0.3961 +37515TIP3 H224153 0.206 8.417 20.214 1.3633 -0.1876 -0.4791 +37516TIP3 OH224154 5.385 0.503 20.415 0.6029 -0.2600 0.3108 +37516TIP3 H124155 5.352 0.567 20.352 1.4621 1.6002 1.6800 +37516TIP3 H224156 5.470 0.477 20.380 1.3947 1.2954 0.9815 +37517TIP3 OH224157 10.324 2.202 22.566 0.1261 -0.4508 0.0462 +37517TIP3 H124158 10.233 2.177 22.581 -1.0347 3.3926 0.3840 +37517TIP3 H224159 10.344 2.263 22.636 2.0963 0.7803 -1.4949 +37518TIP3 OH224160 6.877 2.082 2.272 -0.0070 -0.6247 -0.0034 +37518TIP3 H124161 6.824 2.099 2.350 0.4451 0.7892 0.0304 +37518TIP3 H224162 6.895 1.988 2.275 -0.6902 -0.7408 1.1470 +37519TIP3 OH224163 4.806 4.553 20.980 -0.7616 0.2272 0.5876 +37519TIP3 H124164 4.718 4.560 20.944 -0.4169 1.3047 -0.0714 +37519TIP3 H224165 4.862 4.537 20.904 -0.5649 -2.3329 1.1753 +37520TIP3 OH224166 10.247 2.912 21.541 0.0917 0.6883 0.2046 +37520TIP3 H124167 10.243 2.818 21.520 -2.9563 0.5656 0.8957 +37520TIP3 H224168 10.249 2.915 21.637 1.1934 1.3740 0.1828 +37521TIP3 OH224169 2.935 3.847 20.273 0.2006 -0.0819 -0.1939 +37521TIP3 H124170 2.869 3.784 20.301 0.2724 -0.3838 -0.6832 +37521TIP3 H224171 2.991 3.798 20.213 0.9060 0.1515 0.2601 +37522TIP3 OH224172 8.227 4.459 3.295 0.3049 -0.4307 -0.3121 +37522TIP3 H124173 8.301 4.512 3.324 0.4890 -0.3114 -0.9889 +37522TIP3 H224174 8.151 4.500 3.337 0.4262 0.4663 -0.9369 +37523TIP3 OH224175 8.590 10.985 0.534 0.2164 0.0902 -0.1025 +37523TIP3 H124176 8.521 11.019 0.590 1.8847 1.9327 0.9691 +37523TIP3 H224177 8.633 11.063 0.499 2.3399 -0.9434 0.0506 +37524TIP3 OH224178 7.009 5.671 22.218 -0.1557 0.5160 -0.3259 +37524TIP3 H124179 7.091 5.671 22.268 -0.5383 -1.2064 0.3998 +37524TIP3 H224180 6.984 5.579 22.215 -1.9740 0.9915 -0.6810 +37525TIP3 OH224181 9.638 4.832 23.404 0.6271 -0.2094 0.4830 +37525TIP3 H124182 9.728 4.846 23.373 0.0383 0.6426 -0.9164 +37525TIP3 H224183 9.583 4.863 23.333 -0.7986 -1.1901 1.1166 +37526TIP3 OH224184 2.838 10.857 20.656 -0.6396 -0.4062 0.4390 +37526TIP3 H124185 2.799 10.822 20.737 -1.0522 0.0874 0.4633 +37526TIP3 H224186 2.879 10.782 20.615 -2.8587 -1.3100 -0.3082 +37527TIP3 OH224187 9.527 1.641 0.165 0.1481 0.0165 -0.7683 +37527TIP3 H124188 9.475 1.683 0.096 0.3462 -0.3163 -1.1223 +37527TIP3 H224189 9.482 1.558 0.182 0.6512 -0.3437 -1.1852 +37528TIP3 OH224190 10.385 7.430 21.433 0.2208 0.4453 0.2647 +37528TIP3 H124191 10.478 7.423 21.410 -0.2146 -0.9033 -1.2023 +37528TIP3 H224192 10.385 7.484 21.513 2.0514 2.5778 -1.0513 +37529TIP3 OH224193 7.862 0.665 22.570 0.3664 0.2825 -0.0180 +37529TIP3 H124194 7.779 0.622 22.552 -0.0869 0.8748 0.6336 +37529TIP3 H224195 7.908 0.607 22.630 0.1890 0.2285 0.0634 +37530TIP3 OH224196 5.984 5.784 3.455 -0.2813 -0.1797 0.4812 +37530TIP3 H124197 6.022 5.867 3.487 -2.0402 1.2935 -1.0085 +37530TIP3 H224198 6.018 5.776 3.365 -2.1635 0.3706 -0.3307 +37531TIP3 OH224199 6.479 3.578 1.802 0.0628 -0.5750 -0.8905 +37531TIP3 H124200 6.471 3.561 1.896 -0.2645 -2.3355 -1.2002 +37531TIP3 H224201 6.421 3.653 1.786 0.3535 -0.0582 0.3322 +37532TIP3 OH224202 11.334 9.795 2.005 0.7688 -0.0627 0.8715 +37532TIP3 H124203 11.250 9.770 1.968 0.3228 1.4222 0.8076 +37532TIP3 H224204 11.313 9.831 2.091 1.3625 0.1058 0.9509 +37533TIP3 OH224205 10.908 8.516 3.365 -0.4287 0.3338 0.1279 +37533TIP3 H124206 10.964 8.438 3.369 -1.5788 -0.6025 -0.9259 +37533TIP3 H224207 10.828 8.485 3.323 -1.4583 1.7901 0.9244 +37534TIP3 OH224208 4.434 8.739 0.751 0.5884 0.1058 -0.1503 +37534TIP3 H124209 4.453 8.778 0.666 -0.2641 1.3721 0.2118 +37534TIP3 H224210 4.446 8.811 0.814 -2.0052 0.1228 0.4422 +37535TIP3 OH224211 3.546 7.699 1.346 -0.3409 0.0087 -0.0573 +37535TIP3 H124212 3.554 7.688 1.252 0.3682 0.4787 -0.0619 +37535TIP3 H224213 3.636 7.695 1.378 -0.3650 2.0002 0.3548 +37536TIP3 OH224214 10.327 11.062 1.779 -0.0325 -0.1324 1.1075 +37536TIP3 H124215 10.297 11.052 1.688 1.3678 0.0933 0.5885 +37536TIP3 H224216 10.276 11.135 1.813 1.8057 2.1403 -0.6549 +37537TIP3 OH224217 7.496 9.439 0.460 0.9388 0.4236 -0.5413 +37537TIP3 H124218 7.561 9.480 0.517 1.9826 -1.2822 -0.4524 +37537TIP3 H224219 7.514 9.345 0.466 -1.4084 -0.0896 -0.6831 +37538TIP3 OH224220 0.452 3.165 3.132 -0.8905 -0.2030 -0.2471 +37538TIP3 H124221 0.533 3.130 3.170 -0.2312 -0.5767 -1.8669 +37538TIP3 H224222 0.468 3.259 3.122 0.2676 -0.5514 -2.4823 +37539TIP3 OH224223 0.330 4.849 19.079 0.3533 0.1820 -0.1158 +37539TIP3 H124224 0.246 4.853 19.033 -0.2289 0.3571 0.9418 +37539TIP3 H224225 0.311 4.803 19.161 1.6365 -1.2982 -0.5809 +37540TIP3 OH224226 7.716 9.778 0.907 -0.1339 0.3636 0.5056 +37540TIP3 H124227 7.772 9.724 0.962 0.5285 -1.3913 -1.7278 +37540TIP3 H224228 7.636 9.726 0.896 -0.1589 0.5763 -0.3556 +37541TIP3 OH224229 0.131 8.198 2.974 -0.1309 0.2662 -0.3046 +37541TIP3 H124230 0.143 8.291 2.954 2.2350 0.1569 0.3668 +37541TIP3 H224231 0.155 8.153 2.893 3.1160 0.1124 0.6277 +37542TIP3 OH224232 1.874 1.200 0.271 0.5505 -0.7932 -0.5266 +37542TIP3 H124233 1.845 1.114 0.299 1.1962 -0.9454 -0.3037 +37542TIP3 H224234 1.938 1.227 0.337 0.8807 -0.4508 -0.9740 +37543TIP3 OH224235 5.073 5.124 -0.000 -0.6028 -0.0784 -0.0167 +37543TIP3 H124236 4.981 5.127 0.025 -0.8575 2.0420 -0.9952 +37543TIP3 H224237 5.103 5.215 0.009 0.8601 -0.3654 -1.5104 +37544TIP3 OH224238 9.172 5.875 21.158 0.9084 0.0578 0.0989 +37544TIP3 H124239 9.088 5.831 21.169 0.8628 -0.1079 -0.8340 +37544TIP3 H224240 9.150 5.966 21.137 0.9877 0.2355 0.7421 +37545TIP3 OH224241 7.204 9.970 20.251 -0.3157 -0.1400 -0.0573 +37545TIP3 H124242 7.180 9.937 20.164 0.0212 0.8813 -0.5623 +37545TIP3 H224243 7.261 10.044 20.233 1.1649 -0.9547 1.0852 +37546TIP3 OH224244 1.317 0.431 2.708 0.5545 -0.1565 -0.6963 +37546TIP3 H124245 1.383 0.486 2.751 -1.0361 0.4580 1.0980 +37546TIP3 H224246 1.297 0.477 2.627 0.2284 1.2341 0.1403 +37547TIP3 OH224247 5.035 2.393 21.537 -0.3711 -0.1644 0.2404 +37547TIP3 H124248 4.980 2.421 21.610 1.2496 -2.8875 2.7277 +37547TIP3 H224249 5.072 2.475 21.503 -0.9167 1.2233 2.7284 +37548TIP3 OH224250 2.951 4.076 19.686 -0.4104 0.3451 0.0932 +37548TIP3 H124251 2.912 4.044 19.605 2.2771 -1.1953 -0.7122 +37548TIP3 H224252 2.996 3.999 19.723 0.6149 1.6379 1.6705 +37549TIP3 OH224253 5.438 0.099 23.518 -0.3558 0.2241 -0.1850 +37549TIP3 H124254 5.487 0.046 23.580 -1.0250 0.5218 0.6147 +37549TIP3 H224255 5.450 0.054 23.434 0.2653 -0.3820 0.2116 +37550TIP3 OH224256 7.126 10.526 2.228 -0.2973 -0.0836 -0.2884 +37550TIP3 H124257 7.210 10.563 2.255 -0.3675 -0.0818 -0.0700 +37550TIP3 H224258 7.095 10.585 2.159 -0.0441 -0.1760 -0.4804 +37551TIP3 OH224259 1.024 4.450 20.170 -0.6237 -0.3704 -0.8268 +37551TIP3 H124260 1.059 4.377 20.221 0.5353 0.0465 -1.0032 +37551TIP3 H224261 0.939 4.468 20.210 -0.5416 -1.2470 -0.2272 +37552TIP3 OH224262 5.830 0.206 0.352 -0.0727 -0.1744 0.3016 +37552TIP3 H124263 5.743 0.210 0.311 -0.3946 -0.7867 0.9073 +37552TIP3 H224264 5.812 0.196 0.446 0.6554 0.2260 0.4898 +37553TIP3 OH224265 0.728 8.184 21.804 0.3460 -0.8456 -0.2453 +37553TIP3 H124266 0.651 8.131 21.785 0.1690 -0.5520 -0.3596 +37553TIP3 H224267 0.802 8.127 21.783 0.1601 -0.7587 -1.1969 +37554TIP3 OH224268 2.450 5.499 3.847 0.3153 -0.1419 -0.2057 +37554TIP3 H124269 2.544 5.518 3.847 -0.0016 1.6196 -0.4549 +37554TIP3 H224270 2.427 5.492 3.755 -0.0409 0.9598 -0.2228 +37555TIP3 OH224271 5.800 10.601 3.704 -1.0713 0.2385 0.1805 +37555TIP3 H124272 5.747 10.584 3.782 -0.4136 2.6216 1.2165 +37555TIP3 H224273 5.781 10.691 3.681 0.5039 0.3016 -1.0333 +37556TIP3 OH224274 2.532 4.958 1.719 -0.4320 -0.0657 0.2881 +37556TIP3 H124275 2.465 5.026 1.710 -0.3627 -0.0531 -0.1514 +37556TIP3 H224276 2.587 4.988 1.791 -2.2763 -1.2285 2.3071 +37557TIP3 OH224277 7.568 1.231 1.361 0.9368 -0.3917 -0.0502 +37557TIP3 H124278 7.541 1.321 1.342 -0.8407 -0.8953 -0.0187 +37557TIP3 H224279 7.609 1.201 1.279 2.2762 0.6720 0.1875 +37558TIP3 OH224280 11.527 6.579 4.033 -0.8563 0.4016 0.3855 +37558TIP3 H124281 11.576 6.649 3.990 1.1430 -1.9307 -1.4569 +37558TIP3 H224282 11.584 6.551 4.105 -0.9059 -0.3024 0.1590 +37559TIP3 OH224283 10.756 4.587 22.986 0.6307 0.1263 -0.1993 +37559TIP3 H124284 10.680 4.593 22.927 0.0788 0.3095 0.5254 +37559TIP3 H224285 10.827 4.554 22.930 -0.1108 -0.5478 -0.7599 +37560TIP3 OH224286 8.053 0.446 22.415 -0.5996 -0.1982 -0.7587 +37560TIP3 H124287 8.018 0.525 22.454 0.3331 -1.2508 2.5405 +37560TIP3 H224288 8.147 0.462 22.408 -0.0910 -1.5535 1.7530 +37561TIP3 OH224289 0.291 8.284 2.486 0.6506 -0.6392 0.1161 +37561TIP3 H124290 0.220 8.299 2.548 0.1979 -1.6931 -0.1297 +37561TIP3 H224291 0.332 8.370 2.475 -0.0831 -0.1835 0.8649 +37562TIP3 OH224292 6.543 6.061 3.668 0.4851 0.0182 -0.0896 +37562TIP3 H124293 6.632 6.092 3.686 1.0395 -1.0458 -0.8913 +37562TIP3 H224294 6.543 5.970 3.698 -0.3386 0.0252 -0.0623 +37563TIP3 OH224295 7.191 6.556 2.261 -0.3487 -0.3438 0.1657 +37563TIP3 H124296 7.118 6.518 2.310 -1.0777 0.4861 -0.2449 +37563TIP3 H224297 7.252 6.484 2.249 -1.2471 -1.1386 0.2549 +37564TIP3 OH224298 6.958 1.748 19.516 0.2519 0.3103 0.5768 +37564TIP3 H124299 6.984 1.744 19.424 0.5077 1.6979 0.5668 +37564TIP3 H224300 6.898 1.822 19.521 -1.3168 -0.9342 1.1949 +37565TIP3 OH224301 10.463 8.127 4.273 0.3376 0.5006 -0.0447 +37565TIP3 H124302 10.558 8.125 4.282 0.3014 -0.3427 0.2196 +37565TIP3 H224303 10.442 8.220 4.260 1.2408 0.6257 -0.6596 +37566TIP3 OH224304 3.303 5.915 20.234 0.0217 0.1525 0.3539 +37566TIP3 H124305 3.358 5.993 20.225 0.4265 -0.1580 0.0829 +37566TIP3 H224306 3.261 5.925 20.319 0.9429 0.1237 0.8328 +37567TIP3 OH224307 2.226 5.055 22.198 -0.2369 0.1870 0.4567 +37567TIP3 H124308 2.270 5.139 22.209 -0.0510 0.0494 0.7724 +37567TIP3 H224309 2.196 5.056 22.107 -1.4154 1.1442 0.8312 +37568TIP3 OH224310 10.467 11.489 -0.031 0.2180 0.0419 0.0164 +37568TIP3 H124311 10.427 11.509 0.054 -0.4238 -2.1446 0.2998 +37568TIP3 H224312 10.559 11.473 -0.011 0.1992 0.1391 0.1872 +37569TIP3 OH224313 10.046 0.296 1.240 -0.4159 0.7996 -0.6277 +37569TIP3 H124314 9.958 0.279 1.272 -0.1473 -0.7732 -0.6741 +37569TIP3 H224315 10.104 0.252 1.303 0.2726 0.6342 -1.3642 +37570TIP3 OH224316 2.328 4.958 21.894 0.8017 -0.1281 0.4720 +37570TIP3 H124317 2.368 4.972 21.979 0.2301 0.7909 0.6161 +37570TIP3 H224318 2.368 4.878 21.860 -0.1194 -1.4069 2.2812 +37571TIP3 OH224319 1.828 10.128 3.547 0.3012 -0.5666 0.1780 +37571TIP3 H124320 1.848 10.105 3.638 -0.8943 -2.4263 0.0103 +37571TIP3 H224321 1.810 10.222 3.550 -0.9024 -0.8045 2.1168 +37572TIP3 OH224322 8.866 0.706 21.418 -0.4412 -0.4545 0.0331 +37572TIP3 H124323 8.954 0.681 21.390 -0.0843 0.4462 0.3190 +37572TIP3 H224324 8.832 0.629 21.463 0.5202 -0.5446 0.6344 +37573TIP3 OH224325 11.385 5.460 3.050 -0.3094 -0.1098 -0.2454 +37573TIP3 H124326 11.472 5.492 3.031 0.0530 -1.3117 -0.6860 +37573TIP3 H224327 11.330 5.539 3.054 1.0791 0.8318 1.7431 +37574TIP3 OH224328 10.464 0.581 22.967 0.0155 -0.0616 -0.2751 +37574TIP3 H124329 10.526 0.517 23.002 2.0226 1.2624 -1.1699 +37574TIP3 H224330 10.410 0.605 23.041 2.3241 0.6345 1.2958 +37575TIP3 OH224331 9.967 3.109 22.379 -0.2388 -0.6094 0.8420 +37575TIP3 H124332 10.053 3.151 22.384 -2.0532 3.5046 1.4025 +37575TIP3 H224333 9.955 3.091 22.285 0.5131 0.5212 0.5022 +37576TIP3 OH224334 9.467 10.478 1.228 -0.5399 0.1568 0.6073 +37576TIP3 H124335 9.447 10.386 1.209 0.8045 -0.2125 0.8895 +37576TIP3 H224336 9.545 10.497 1.175 -0.7766 1.1254 0.5862 +37577TIP3 OH224337 9.219 6.294 20.634 -0.5083 -0.3511 0.8088 +37577TIP3 H124338 9.207 6.217 20.690 0.9622 -1.7974 -0.7459 +37577TIP3 H224339 9.300 6.277 20.587 -2.0684 0.3161 -2.4351 +37578TIP3 OH224340 9.046 10.395 20.998 -0.1405 0.4091 0.2298 +37578TIP3 H124341 9.038 10.410 21.092 -1.4150 1.1938 0.0152 +37578TIP3 H224342 9.055 10.300 20.990 1.2732 0.4297 1.2018 +37579TIP3 OH224343 2.352 6.445 1.414 0.5116 0.0159 0.3110 +37579TIP3 H124344 2.363 6.536 1.387 0.6848 -0.6059 -1.8694 +37579TIP3 H224345 2.440 6.413 1.430 0.5173 -0.0166 0.2154 +37580TIP3 OH224346 1.636 1.106 3.367 0.0886 0.5286 0.7332 +37580TIP3 H124347 1.567 1.111 3.301 0.7044 -0.3420 -0.0038 +37580TIP3 H224348 1.648 1.012 3.383 2.1026 0.5542 -0.2711 +37581TIP3 OH224349 5.228 5.997 1.677 -0.1290 0.7495 -0.1809 +37581TIP3 H124350 5.237 6.091 1.690 -1.1897 1.1115 -1.8339 +37581TIP3 H224351 5.220 5.986 1.582 0.9507 -1.1052 -0.1151 +37582TIP3 OH224352 3.072 8.026 22.177 0.3559 0.0593 0.6864 +37582TIP3 H124353 3.071 7.966 22.103 -0.9106 0.3668 0.4338 +37582TIP3 H224354 3.025 7.979 22.246 2.2423 -0.5786 1.6321 +37583TIP3 OH224355 0.286 1.297 0.006 -0.0009 -0.3617 -0.2292 +37583TIP3 H124356 0.327 1.229 0.059 -0.9667 -1.7888 -1.2414 +37583TIP3 H224357 0.196 1.301 0.037 0.1011 0.6407 -0.0265 +37584TIP3 OH224358 5.115 5.330 23.173 0.0851 -0.0929 -0.4858 +37584TIP3 H124359 5.144 5.241 23.192 1.4294 0.1997 -1.0615 +37584TIP3 H224360 5.173 5.387 23.223 -1.8712 0.4646 1.2819 +37585TIP3 OH224361 2.482 5.132 23.405 -0.3754 0.0384 -0.3739 +37585TIP3 H124362 2.440 5.079 23.473 -1.3298 0.6080 -0.5075 +37585TIP3 H224363 2.499 5.070 23.334 -0.5887 -0.2956 -0.1358 +37586TIP3 OH224364 7.269 3.788 23.309 0.2687 0.3544 0.2937 +37586TIP3 H124365 7.233 3.719 23.364 -0.3883 0.3573 -0.1228 +37586TIP3 H224366 7.223 3.868 23.338 -1.8973 -0.0067 -1.8371 +37587TIP3 OH224367 11.473 0.062 1.798 0.0266 0.1589 0.2678 +37587TIP3 H124368 11.434 0.036 1.715 -0.1869 -0.8183 0.6604 +37587TIP3 H224369 11.416 0.023 1.865 -1.1668 2.8155 0.9603 +37588TIP3 OH224370 1.063 11.578 21.592 0.7908 -0.3610 0.0488 +37588TIP3 H124371 1.094 11.506 21.538 0.8646 0.3585 -0.8960 +37588TIP3 H224372 0.987 11.543 21.639 -2.7859 0.3609 -4.5002 +37589TIP3 OH224373 3.223 6.446 12.537 -0.5145 0.7657 -0.1315 +37589TIP3 H124374 3.248 6.460 12.628 2.3174 -0.4807 -0.6046 +37589TIP3 H224375 3.155 6.512 12.520 -0.2583 1.8240 2.4980 +37590TIP3 OH224376 9.042 4.982 20.834 0.4058 -0.3021 0.2189 +37590TIP3 H124377 8.990 4.904 20.854 -2.0013 1.5882 1.9651 +37590TIP3 H224378 9.007 5.015 20.751 -0.5791 0.4374 0.9097 +37591TIP3 OH224379 1.721 5.932 1.809 -0.0362 0.0082 -0.0306 +37591TIP3 H124380 1.759 5.844 1.813 -0.3944 -0.2351 -1.6705 +37591TIP3 H224381 1.792 5.989 1.839 0.2370 -0.8107 0.9522 +37592TIP3 OH224382 2.743 4.761 2.002 -0.1335 0.0689 0.0544 +37592TIP3 H124383 2.664 4.743 2.054 0.6419 2.1068 2.1436 +37592TIP3 H224384 2.805 4.694 2.029 -0.1937 0.2833 0.7594 +37593TIP3 OH224385 0.062 4.871 21.369 0.1917 -0.0826 -0.1120 +37593TIP3 H124386 0.064 4.874 21.464 -1.1282 -0.5100 -0.0543 +37593TIP3 H224387 0.069 4.778 21.347 0.3545 0.0002 -0.4250 +37594TIP3 OH224388 5.159 9.313 21.173 -0.1381 0.0141 0.5276 +37594TIP3 H124389 5.119 9.246 21.228 0.2168 -0.3213 0.3774 +37594TIP3 H224390 5.244 9.277 21.148 0.2810 0.7342 0.8743 +37595TIP3 OH224391 7.411 1.124 3.716 -0.2894 0.2295 -0.6550 +37595TIP3 H124392 7.450 1.048 3.672 -0.2682 -0.3661 0.3633 +37595TIP3 H224393 7.321 1.097 3.736 0.2290 -0.2445 1.2999 +37596TIP3 OH224394 4.453 10.535 21.233 -0.3398 0.6106 -0.2861 +37596TIP3 H124395 4.364 10.504 21.215 0.4186 -1.2445 -1.0263 +37596TIP3 H224396 4.502 10.515 21.153 1.2136 -0.3027 0.8546 +37597TIP3 OH224397 10.140 1.734 20.417 0.2751 -0.1541 -0.3021 +37597TIP3 H124398 10.105 1.684 20.492 1.5805 0.1034 0.4954 +37597TIP3 H224399 10.141 1.825 20.447 0.1418 0.0529 -0.9075 +37598TIP3 OH224400 7.615 9.609 22.643 -0.1457 0.0890 0.0762 +37598TIP3 H124401 7.562 9.603 22.722 0.5274 -0.3423 0.5049 +37598TIP3 H224402 7.551 9.617 22.572 -0.7852 -0.5206 0.5707 +37599TIP3 OH224403 5.935 4.765 19.951 0.0188 -0.4770 0.1315 +37599TIP3 H124404 5.960 4.673 19.954 -0.6768 -0.6577 0.4565 +37599TIP3 H224405 5.849 4.769 19.993 0.2777 0.3971 0.6048 +37600TIP3 OH224406 4.437 4.569 1.464 -0.5242 0.1584 -0.4740 +37600TIP3 H124407 4.423 4.652 1.508 -0.6161 0.0272 -0.2539 +37600TIP3 H224408 4.515 4.583 1.411 -0.9779 0.6194 -1.0283 +37601TIP3 OH224409 3.012 10.575 1.224 -0.0767 0.2527 -0.2548 +37601TIP3 H124410 2.998 10.547 1.134 -0.5400 -1.0290 0.1914 +37601TIP3 H224411 2.932 10.623 1.247 -1.3384 -2.0162 0.4030 +37602TIP3 OH224412 11.420 5.804 19.264 -0.1258 0.1434 -0.4095 +37602TIP3 H124413 11.386 5.857 19.192 0.4722 -0.0998 -0.8831 +37602TIP3 H224414 11.471 5.865 19.317 0.3028 0.1124 -0.7807 +37603TIP3 OH224415 3.757 10.734 1.976 -0.3612 0.2947 0.9237 +37603TIP3 H124416 3.844 10.702 1.999 -0.1039 -0.1492 -0.5262 +37603TIP3 H224417 3.765 10.761 1.884 -1.6499 0.6106 0.8814 +37604TIP3 OH224418 8.861 0.347 2.582 -0.3616 -0.1024 -0.1754 +37604TIP3 H124419 8.804 0.375 2.653 1.0347 0.5330 0.7303 +37604TIP3 H224420 8.817 0.377 2.502 -2.3637 -1.5475 0.3237 +37605TIP3 OH224421 10.299 8.134 0.303 -0.1850 -0.3174 0.1000 +37605TIP3 H124422 10.242 8.058 0.289 0.0701 -0.5397 0.2617 +37605TIP3 H224423 10.376 8.117 0.249 0.8237 -1.2037 1.7602 +37606TIP3 OH224424 2.429 5.854 20.841 -0.2407 0.4051 -0.5241 +37606TIP3 H124425 2.382 5.884 20.919 -1.1570 0.5815 -1.1310 +37606TIP3 H224426 2.426 5.759 20.846 0.9204 0.4071 0.3706 +37607TIP3 OH224427 11.582 11.131 2.277 -0.0389 -0.2777 -0.6734 +37607TIP3 H124428 11.513 11.080 2.233 -1.4250 0.4204 0.6022 +37607TIP3 H224429 11.623 11.181 2.206 -1.2096 -0.3067 -1.3995 +37608TIP3 OH224430 3.220 2.558 0.012 0.3170 -0.5756 -0.5443 +37608TIP3 H124431 3.138 2.544 0.059 0.6714 -3.3801 -0.5640 +37608TIP3 H224432 3.257 2.637 0.050 -1.5665 -0.2175 0.6674 +37609TIP3 OH224433 2.958 7.344 19.081 0.1482 -0.3483 0.3117 +37609TIP3 H124434 2.914 7.373 19.001 -1.3460 -2.8336 0.1400 +37609TIP3 H224435 2.987 7.425 19.123 2.0422 1.0558 -3.2583 +37610TIP3 OH224436 7.720 2.295 22.111 -0.3038 -0.2889 0.1513 +37610TIP3 H124437 7.658 2.265 22.176 1.5787 0.0577 2.2430 +37610TIP3 H224438 7.751 2.380 22.144 1.5284 -0.6203 -0.5554 +37611TIP3 OH224439 10.596 8.198 20.869 -0.1520 0.3107 -0.3432 +37611TIP3 H124440 10.658 8.125 20.865 -0.1905 0.3312 -1.3747 +37611TIP3 H224441 10.544 8.180 20.948 -0.5293 -1.0715 -0.8866 +37612TIP3 OH224442 7.129 5.438 2.690 -0.2330 -0.1051 -0.2305 +37612TIP3 H124443 7.221 5.410 2.693 0.4360 1.9496 0.4426 +37612TIP3 H224444 7.094 5.410 2.775 0.5058 1.2137 0.5589 +37613TIP3 OH224445 5.945 2.332 2.308 -0.0806 -0.4144 0.2753 +37613TIP3 H124446 5.942 2.371 2.221 0.2674 -0.3741 0.2791 +37613TIP3 H224447 5.914 2.242 2.295 -1.1585 -0.0617 0.3167 +37614TIP3 OH224448 8.631 7.700 3.355 -0.1156 0.8106 0.2505 +37614TIP3 H124449 8.581 7.753 3.293 -0.7651 -0.9458 -0.8189 +37614TIP3 H224450 8.669 7.631 3.301 1.5855 0.7808 1.4260 +37615TIP3 OH224451 7.707 5.190 21.966 0.8321 0.3036 -0.1057 +37615TIP3 H124452 7.692 5.121 22.030 1.4029 -0.0366 -0.3333 +37615TIP3 H224453 7.626 5.243 21.968 1.2100 0.8879 1.5884 +37616TIP3 OH224454 5.188 9.098 20.713 -0.6734 -0.3595 -0.5863 +37616TIP3 H124455 5.102 9.138 20.713 -1.0229 -1.0197 0.9120 +37616TIP3 H224456 5.172 9.006 20.732 0.4385 -0.1162 1.9975 +37617TIP3 OH224457 1.764 11.154 23.224 -0.8079 -0.8498 -0.1360 +37617TIP3 H124458 1.751 11.152 23.319 1.3665 -2.7547 0.2042 +37617TIP3 H224459 1.676 11.142 23.187 -1.4611 -1.9333 1.6708 +37618TIP3 OH224460 6.867 5.479 22.531 0.1893 0.2891 -0.3829 +37618TIP3 H124461 6.871 5.387 22.502 -0.3110 -0.1484 0.9026 +37618TIP3 H224462 6.958 5.500 22.552 0.3294 0.1388 -0.8204 +37619TIP3 OH224463 6.825 11.361 23.088 -0.1495 -0.8172 0.0734 +37619TIP3 H124464 6.885 11.364 23.013 1.8214 -0.0998 1.5905 +37619TIP3 H224465 6.845 11.277 23.130 0.2260 -0.3202 0.9070 +37620TIP3 OH224466 8.586 7.821 2.945 -0.0446 -0.0067 -0.7553 +37620TIP3 H124467 8.663 7.770 2.921 1.4779 2.5957 -1.8381 +37620TIP3 H224468 8.540 7.835 2.862 -1.4506 -1.0614 -0.1993 +37621TIP3 OH224469 8.905 2.714 3.334 -0.4932 0.1975 -0.2061 +37621TIP3 H124470 8.862 2.665 3.405 1.8290 -1.6781 0.0340 +37621TIP3 H224471 8.849 2.790 3.320 -2.3439 -0.6559 1.9505 +37622TIP3 OH224472 4.736 3.012 22.287 -0.6745 0.5798 -0.1628 +37622TIP3 H124473 4.710 3.095 22.247 0.8860 1.7362 1.0599 +37622TIP3 H224474 4.740 3.031 22.381 -0.6723 -1.0021 0.1841 +37623TIP3 OH224475 2.124 0.014 3.172 0.1251 -0.0984 0.0481 +37623TIP3 H124476 2.091 0.058 3.094 1.1564 -0.0578 -0.3868 +37623TIP3 H224477 2.052 -0.042 3.201 -0.7853 0.9627 -0.0850 +37624TIP3 OH224478 10.562 3.489 21.961 -0.4460 -0.4076 0.4344 +37624TIP3 H124479 10.544 3.434 21.885 -0.4608 -0.4952 0.5006 +37624TIP3 H224480 10.503 3.457 22.029 -3.4416 2.3124 -0.6670 +37625TIP3 OH224481 1.290 3.366 19.273 -0.6396 -0.2738 0.5186 +37625TIP3 H124482 1.239 3.302 19.224 0.1177 -0.5637 0.0921 +37625TIP3 H224483 1.321 3.429 19.207 0.1851 -0.5343 0.6409 +37626TIP3 OH224484 10.174 0.885 2.222 0.4570 0.5913 -0.6925 +37626TIP3 H124485 10.216 0.804 2.192 0.5462 0.2658 0.2872 +37626TIP3 H224486 10.081 0.865 2.223 0.1912 1.3773 -3.0633 +37627TIP3 OH224487 1.284 11.326 21.030 0.2793 0.3387 0.0057 +37627TIP3 H124488 1.236 11.313 20.948 0.2598 -0.5629 0.1494 +37627TIP3 H224489 1.375 11.337 21.002 0.0366 1.8785 -0.2522 +37628TIP3 OH224490 11.000 9.122 22.439 0.1833 -0.1365 -0.0728 +37628TIP3 H124491 11.034 9.082 22.519 1.5920 0.6550 -0.2465 +37628TIP3 H224492 10.952 9.199 22.469 0.6413 0.1143 0.0205 +37629TIP3 OH224493 9.915 0.362 3.292 0.4603 0.2510 -0.2500 +37629TIP3 H124494 9.893 0.368 3.385 0.3331 -1.0456 -0.1770 +37629TIP3 H224495 9.968 0.282 3.285 1.2693 0.8330 -1.1525 +37630TIP3 OH224496 2.214 0.670 21.518 -0.4197 -0.0762 -0.1016 +37630TIP3 H124497 2.270 0.672 21.441 -0.3707 -0.8520 -0.0976 +37630TIP3 H224498 2.273 0.691 21.591 0.2710 -2.4678 0.1102 +37631TIP3 OH224499 2.401 7.892 2.827 0.0944 0.1973 -0.0800 +37631TIP3 H124500 2.366 7.828 2.889 1.8520 -0.1729 0.5849 +37631TIP3 H224501 2.375 7.977 2.862 1.0438 -0.0107 1.1840 +37632TIP3 OH224502 2.773 4.043 0.447 0.0143 0.3029 0.1399 +37632TIP3 H124503 2.816 4.119 0.488 1.1482 -0.2004 -0.0829 +37632TIP3 H224504 2.688 4.076 0.419 -0.2800 1.0028 1.7380 +37633TIP3 OH224505 8.451 9.328 3.108 0.4172 -0.2106 -0.5278 +37633TIP3 H124506 8.495 9.338 3.192 -0.4312 -1.8545 0.1746 +37633TIP3 H224507 8.486 9.247 3.072 -1.1823 -0.9853 -0.4401 +37634TIP3 OH224508 9.234 9.577 3.411 -0.1952 0.0685 -0.2362 +37634TIP3 H124509 9.214 9.506 3.472 0.1505 -1.2675 -1.6081 +37634TIP3 H224510 9.303 9.542 3.355 -0.2653 1.3615 -1.1885 +37635TIP3 OH224511 9.774 11.606 1.234 0.0455 0.1130 0.2690 +37635TIP3 H124512 9.786 11.576 1.144 1.1922 -0.5136 0.6100 +37635TIP3 H224513 9.683 11.583 1.255 -0.3164 0.5121 -0.8013 +37636TIP3 OH224514 8.957 0.457 22.670 -0.4650 0.0555 -0.6304 +37636TIP3 H124515 8.922 0.448 22.582 1.3280 0.6881 -1.4435 +37636TIP3 H224516 9.051 0.444 22.661 -0.3625 -1.0805 1.3984 +37637TIP3 OH224517 2.609 5.638 0.131 -0.3675 0.4645 0.0047 +37637TIP3 H124518 2.528 5.587 0.136 0.1917 -0.6077 -1.3250 +37637TIP3 H224519 2.665 5.601 0.199 -0.4216 0.1495 -0.1213 +37638TIP3 OH224520 8.650 4.834 2.811 0.1552 -0.4630 0.0601 +37638TIP3 H124521 8.731 4.800 2.773 0.5647 1.2585 -0.6878 +37638TIP3 H224522 8.601 4.870 2.737 -0.4142 0.2493 0.7632 +37639TIP3 OH224523 11.556 3.513 20.155 -0.0268 -1.0346 0.3884 +37639TIP3 H124524 11.642 3.553 20.159 -0.3075 -0.3324 -0.3631 +37639TIP3 H224525 11.535 3.510 20.062 -0.3745 -2.1597 0.4913 +37640TIP3 OH224526 2.786 6.850 23.151 0.5855 -0.1321 -0.0646 +37640TIP3 H124527 2.702 6.861 23.108 -0.2995 -1.9467 1.0663 +37640TIP3 H224528 2.806 6.756 23.142 1.5580 -0.0984 1.2697 +37641TIP3 OH224529 9.364 2.477 21.856 -0.2346 -0.3616 0.3951 +37641TIP3 H124530 9.365 2.415 21.929 -0.5367 -0.1522 0.5747 +37641TIP3 H224531 9.452 2.469 21.817 -0.0495 -0.4187 0.8211 +37642TIP3 OH224532 2.228 8.310 21.047 0.2500 -0.6106 -0.1479 +37642TIP3 H124533 2.165 8.378 21.023 1.4074 0.3069 -0.6730 +37642TIP3 H224534 2.293 8.354 21.101 0.4438 -1.5475 0.4131 +37643TIP3 OH224535 2.763 7.389 22.565 -0.2498 -0.2218 -0.0328 +37643TIP3 H124536 2.841 7.418 22.611 -0.7656 -0.6181 1.1305 +37643TIP3 H224537 2.787 7.392 22.473 1.1282 -0.3198 0.3038 +37644TIP3 OH224538 11.166 5.500 23.476 0.0165 -0.1933 0.1152 +37644TIP3 H124539 11.155 5.405 23.480 -2.4105 0.0279 0.0353 +37644TIP3 H224540 11.105 5.528 23.407 0.3729 1.4684 0.4452 +37645TIP3 OH224541 0.896 3.939 3.579 0.0554 0.4411 0.4115 +37645TIP3 H124542 0.857 4.022 3.551 -2.3550 -0.7044 0.0804 +37645TIP3 H224543 0.905 3.948 3.674 -0.5907 0.9372 0.4359 +37646TIP3 OH224544 9.674 1.149 20.784 0.4680 0.3143 0.4539 +37646TIP3 H124545 9.735 1.183 20.718 -0.3878 1.4821 0.2478 +37646TIP3 H224546 9.616 1.222 20.804 -0.6747 -0.6718 0.8908 +37647TIP3 OH224547 4.964 5.456 4.802 -0.2508 0.1863 0.1837 +37647TIP3 H124548 5.003 5.463 4.890 -1.0912 -0.9104 0.6643 +37647TIP3 H224549 4.925 5.369 4.800 1.5845 -0.7080 -2.0609 +37648TIP3 OH224550 7.196 8.810 2.542 -0.1111 0.5192 -0.3280 +37648TIP3 H124551 7.122 8.865 2.566 -0.3667 -0.3531 1.0418 +37648TIP3 H224552 7.199 8.813 2.446 -1.6998 0.8590 -0.3946 +37649TIP3 OH224553 8.302 5.281 20.059 -0.1532 -0.0059 0.6591 +37649TIP3 H124554 8.378 5.296 20.003 -0.6490 -1.5340 -0.5031 +37649TIP3 H224555 8.263 5.368 20.070 0.9259 0.5757 0.0512 +37650TIP3 OH224556 7.860 2.583 1.964 -0.1424 0.5961 1.1686 +37650TIP3 H124557 7.952 2.599 1.948 -0.2531 1.6018 1.4797 +37650TIP3 H224558 7.856 2.493 1.997 0.6906 0.4700 0.9293 +37651TIP3 OH224559 10.439 1.268 0.669 0.5798 0.1749 -0.4883 +37651TIP3 H124560 10.477 1.221 0.594 1.2654 -0.9053 0.5105 +37651TIP3 H224561 10.514 1.308 0.713 0.2169 0.5257 -0.1850 +37652TIP3 OH224562 6.675 4.575 22.610 0.4912 -0.5928 0.0470 +37652TIP3 H124563 6.762 4.540 22.593 0.2633 -1.4718 0.5769 +37652TIP3 H224564 6.673 4.588 22.705 -0.4988 -2.1927 0.2873 +37653TIP3 OH224565 10.570 3.782 2.499 0.1499 0.3156 0.0631 +37653TIP3 H124566 10.578 3.689 2.519 -0.6155 0.4029 0.8436 +37653TIP3 H224567 10.476 3.801 2.507 0.4187 1.3818 1.0244 +37654TIP3 OH224568 9.607 6.411 1.543 0.1757 0.2605 0.3040 +37654TIP3 H124569 9.593 6.330 1.495 -0.4115 0.3397 0.3337 +37654TIP3 H224570 9.598 6.386 1.635 1.5459 0.0583 0.4037 +37655TIP3 OH224571 1.139 9.130 1.299 0.3328 0.1278 -0.0299 +37655TIP3 H124572 1.155 9.203 1.359 1.2971 0.1168 -0.2531 +37655TIP3 H224573 1.226 9.093 1.283 -0.0889 -0.7773 -0.2940 +37656TIP3 OH224574 2.013 10.929 3.724 0.5382 0.2746 -0.1732 +37656TIP3 H124575 1.991 10.951 3.815 1.7924 2.4752 -0.3360 +37656TIP3 H224576 1.951 10.981 3.672 1.2390 0.7097 -0.5755 +37657TIP3 OH224577 9.801 10.679 3.105 0.2021 0.0026 0.3695 +37657TIP3 H124578 9.805 10.645 3.194 1.3085 1.4751 0.9161 +37657TIP3 H224579 9.886 10.656 3.066 -1.3602 -3.4650 -1.4881 +37658TIP3 OH224580 0.408 0.339 22.434 -0.4904 0.0100 -0.0927 +37658TIP3 H124581 0.501 0.358 22.441 -0.8958 1.6844 1.3609 +37658TIP3 H224582 0.375 0.403 22.371 -0.7812 -0.1181 -0.0730 +37659TIP3 OH224583 10.426 9.571 2.353 0.4489 -0.2881 -0.5969 +37659TIP3 H124584 10.400 9.662 2.366 -0.5503 -0.6051 -0.3500 +37659TIP3 H224585 10.468 9.546 2.435 -0.3022 -0.3913 -0.2361 +37660TIP3 OH224586 7.907 6.564 3.959 0.2138 0.4950 -0.2947 +37660TIP3 H124587 7.824 6.541 4.002 1.5223 -1.4135 1.3752 +37660TIP3 H224588 7.943 6.480 3.931 2.0846 1.1622 -0.0035 +37661TIP3 OH224589 1.799 9.928 2.779 -0.6576 0.2925 -0.2061 +37661TIP3 H124590 1.880 9.968 2.748 -0.9777 0.9315 -0.2279 +37661TIP3 H224591 1.730 9.967 2.725 -1.1023 0.5950 0.5613 +37662TIP3 OH224592 9.749 9.953 23.190 0.4455 -0.1361 -0.4494 +37662TIP3 H124593 9.759 10.043 23.160 1.8789 -0.2473 -0.3944 +37662TIP3 H224594 9.791 9.951 23.276 0.2592 -0.8074 -0.3669 +37663TIP3 OH224595 1.973 3.531 20.456 0.1403 0.3431 -0.0366 +37663TIP3 H124596 1.942 3.455 20.505 2.4203 -0.4856 0.2103 +37663TIP3 H224597 1.949 3.512 20.365 -0.8804 0.1999 0.2452 +37664TIP3 OH224598 10.318 10.711 1.574 -0.0721 0.3436 0.2254 +37664TIP3 H124599 10.399 10.761 1.580 0.7252 -0.9124 0.3682 +37664TIP3 H224600 10.345 10.620 1.589 -1.7066 0.0495 1.6982 +37665TIP3 OH224601 10.205 0.529 0.818 0.2181 -0.3696 0.4225 +37665TIP3 H124602 10.240 0.580 0.892 0.4688 0.7536 -0.4506 +37665TIP3 H224603 10.182 0.594 0.752 -0.3404 -1.3350 -0.3649 +37666TIP3 OH224604 5.905 1.355 0.763 -0.3576 -0.4405 -0.2624 +37666TIP3 H124605 5.840 1.422 0.784 -0.2601 0.2172 -1.9245 +37666TIP3 H224606 5.981 1.377 0.818 -0.5199 0.4896 -0.4059 +37667TIP3 OH224607 0.028 8.308 0.642 0.3280 0.0109 0.4917 +37667TIP3 H124608 0.107 8.360 0.659 0.4423 -0.1149 0.3420 +37667TIP3 H224609 0.058 8.236 0.587 -0.2144 0.9573 -1.1191 +37668TIP3 OH224610 11.586 4.043 1.214 0.0327 -0.3358 -0.3352 +37668TIP3 H124611 11.585 3.949 1.233 -0.6112 -0.0166 1.4833 +37668TIP3 H224612 11.493 4.067 1.209 0.1973 0.1425 -1.1130 +37669TIP3 OH224613 8.020 9.427 23.001 -0.0686 -0.3659 -0.0918 +37669TIP3 H124614 7.986 9.375 23.073 0.3855 1.8503 1.8320 +37669TIP3 H224615 8.002 9.518 23.026 -0.7620 0.5002 -3.2415 +37670TIP3 OH224616 3.064 5.038 1.269 0.1728 0.0911 -0.3239 +37670TIP3 H124617 3.013 4.973 1.220 0.4334 -1.1681 1.0297 +37670TIP3 H224618 3.002 5.075 1.332 0.6301 -0.6005 0.5386 +37671TIP3 OH224619 6.165 4.997 20.663 0.2579 0.0898 0.2522 +37671TIP3 H124620 6.088 5.037 20.623 0.7567 -0.1396 -1.0066 +37671TIP3 H224621 6.165 5.029 20.753 0.3357 2.4973 -0.5314 +37672TIP3 OH224622 8.973 10.632 0.809 0.0094 0.5890 -0.7940 +37672TIP3 H124623 9.012 10.587 0.734 -0.7689 0.7612 -1.3155 +37672TIP3 H224624 8.900 10.576 0.834 1.5109 -0.5810 1.2004 +37673TIP3 OH224625 4.827 7.684 21.368 0.4215 0.0379 0.0319 +37673TIP3 H124626 4.739 7.649 21.353 -0.5623 2.0141 0.8566 +37673TIP3 H224627 4.847 7.734 21.289 -0.0825 1.2839 0.6780 +37674TIP3 OH224628 9.730 1.853 23.323 -0.3751 0.4767 -0.0604 +37674TIP3 H124629 9.686 1.769 23.333 1.3774 -0.5656 -0.7319 +37674TIP3 H224630 9.727 1.871 23.229 2.0054 -0.4620 -0.3854 +37675TIP3 OH224631 10.534 0.308 20.528 -0.6503 0.0489 -0.1512 +37675TIP3 H124632 10.474 0.247 20.484 -0.8873 0.8184 -0.9094 +37675TIP3 H224633 10.524 0.287 20.621 -0.8390 -0.9651 -0.3815 +37676TIP3 OH224634 2.389 5.371 0.460 0.1165 0.1382 -0.1865 +37676TIP3 H124635 2.379 5.362 0.555 -0.7267 0.5919 -0.2223 +37676TIP3 H224636 2.398 5.465 0.446 -0.4021 0.1283 -0.6113 +37677TIP3 OH224637 3.925 3.378 1.647 -0.2614 -0.4340 0.3122 +37677TIP3 H124638 3.844 3.408 1.607 -0.6729 -1.4721 0.3387 +37677TIP3 H224639 3.981 3.355 1.573 -0.6604 -1.4149 0.2998 +37678TIP3 OH224640 4.701 8.256 22.332 -0.2503 0.3047 0.5618 +37678TIP3 H124641 4.753 8.203 22.271 0.0693 1.6487 -0.3775 +37678TIP3 H224642 4.746 8.248 22.416 0.4618 0.0323 0.1597 +37679TIP3 OH224643 10.408 0.100 2.668 -0.4246 0.4723 0.1886 +37679TIP3 H124644 10.494 0.065 2.643 0.6187 1.3151 2.3204 +37679TIP3 H224645 10.351 0.024 2.673 0.6867 -0.3653 0.5216 +37680TIP3 OH224646 11.663 5.112 0.992 -0.4840 0.7402 0.8207 +37680TIP3 H124647 11.751 5.074 1.000 -1.0468 -0.5208 1.2593 +37680TIP3 H224648 11.659 5.178 1.061 0.3110 1.2052 0.4317 +37681TIP3 OH224649 8.503 3.450 20.271 0.4118 0.3584 -0.6960 +37681TIP3 H124650 8.564 3.498 20.327 -1.3596 -0.9915 2.6539 +37681TIP3 H224651 8.540 3.362 20.264 -0.0730 0.1351 -0.4861 +37682TIP3 OH224652 5.332 8.374 22.188 0.0015 -0.1884 -0.3148 +37682TIP3 H124653 5.390 8.300 22.207 -2.0649 -1.8707 -0.1578 +37682TIP3 H224654 5.347 8.435 22.260 0.8817 -1.0149 0.2319 +37683TIP3 OH224655 2.425 3.367 21.863 0.2975 0.0476 0.5880 +37683TIP3 H124656 2.481 3.385 21.788 -0.6199 -0.8013 -0.3220 +37683TIP3 H224657 2.484 3.335 21.931 0.8314 -1.7259 -0.6536 +37684TIP3 OH224658 11.281 4.327 20.922 -0.2351 0.1711 -0.0651 +37684TIP3 H124659 11.189 4.315 20.901 -0.6979 1.7332 0.8727 +37684TIP3 H224660 11.282 4.399 20.986 1.5499 -0.4293 0.6667 +37685TIP3 OH224661 5.536 5.954 3.613 0.6660 0.4930 -0.2615 +37685TIP3 H124662 5.587 5.921 3.538 -0.8909 -0.3853 -0.9940 +37685TIP3 H224663 5.516 6.044 3.590 0.9890 0.5170 -0.4631 +37686TIP3 OH224664 3.978 10.966 22.106 -0.2630 -0.7530 0.1124 +37686TIP3 H124665 3.999 11.039 22.048 -0.5493 -1.7738 -1.3076 +37686TIP3 H224666 3.891 10.988 22.141 -0.1894 -0.2457 -0.0128 +37687TIP3 OH224667 4.446 5.492 0.956 0.2875 0.1658 0.3189 +37687TIP3 H124668 4.391 5.547 1.012 2.1346 -0.1140 2.5717 +37687TIP3 H224669 4.498 5.554 0.906 -0.3683 0.4358 -0.0373 +37688TIP3 OH224670 9.740 2.249 2.827 0.8633 -0.2647 0.1222 +37688TIP3 H124671 9.690 2.304 2.766 -1.9720 0.1206 2.5381 +37688TIP3 H224672 9.767 2.174 2.775 1.1838 1.3974 -2.2750 +37689TIP3 OH224673 6.701 6.200 22.899 0.6545 -0.4346 0.4261 +37689TIP3 H124674 6.699 6.273 22.838 -0.2849 -0.2292 0.6901 +37689TIP3 H224675 6.793 6.193 22.925 0.6440 1.1061 0.9558 +37690TIP3 OH224676 9.179 5.214 0.496 -0.3673 0.3214 -0.1136 +37690TIP3 H124677 9.239 5.145 0.468 0.0409 0.8936 -0.7103 +37690TIP3 H224678 9.177 5.208 0.591 -1.2728 -1.2684 -0.1976 +37691TIP3 OH224679 11.145 8.044 0.156 -0.7177 0.2137 0.4404 +37691TIP3 H124680 11.212 8.109 0.140 -0.5262 -0.1466 -0.2577 +37691TIP3 H224681 11.129 8.004 0.071 0.8067 -2.2281 1.1944 +37692TIP3 OH224682 9.910 2.335 1.480 0.2664 -0.1328 -0.0826 +37692TIP3 H124683 9.986 2.394 1.482 0.1913 -0.0355 -0.1324 +37692TIP3 H224684 9.945 2.251 1.509 0.5404 -0.2462 -0.7126 +37693TIP3 OH224685 5.485 0.390 22.639 -0.0168 -0.2230 -0.4516 +37693TIP3 H124686 5.558 0.332 22.615 0.3875 0.6394 -1.3903 +37693TIP3 H224687 5.489 0.395 22.734 0.0325 -1.6073 -0.3676 +37694TIP3 OH224688 11.658 11.312 21.906 0.6055 -0.2544 0.1591 +37694TIP3 H124689 11.625 11.338 21.820 1.8600 0.0208 -0.2571 +37694TIP3 H224690 11.738 11.262 21.887 1.2535 0.3553 1.1768 +37695TIP3 OH224691 1.811 0.671 0.872 -0.3251 -0.2501 -0.4710 +37695TIP3 H124692 1.861 0.697 0.795 1.2861 -0.7181 0.3759 +37695TIP3 H224693 1.818 0.746 0.931 -0.0418 -0.5959 -0.0666 +37696TIP3 OH224694 8.378 2.867 4.229 -0.8045 -0.7421 -0.7652 +37696TIP3 H124695 8.440 2.823 4.171 -0.5291 -2.5478 0.7987 +37696TIP3 H224696 8.405 2.959 4.227 0.3806 -1.0814 -2.0044 +37697TIP3 OH224697 7.962 1.912 1.552 -0.7053 -0.0252 -0.0651 +37697TIP3 H124698 7.881 1.885 1.595 -0.3568 -1.0514 -0.0220 +37697TIP3 H224699 7.945 1.900 1.459 -1.8337 3.2145 -0.3849 +37698TIP3 OH224700 4.515 4.717 0.886 0.2029 0.0834 0.8192 +37698TIP3 H124701 4.463 4.792 0.916 -0.1492 -0.7400 2.3645 +37698TIP3 H224702 4.483 4.700 0.798 -1.4720 0.2206 1.3659 +37699TIP3 OH224703 1.260 10.011 1.177 0.5464 -0.4867 0.1507 +37699TIP3 H124704 1.319 10.063 1.232 0.8233 -0.8321 0.1816 +37699TIP3 H224705 1.175 10.054 1.186 1.0303 0.7528 -0.8287 +37700TIP3 OH224706 9.205 7.232 22.654 0.3653 0.9964 -0.0872 +37700TIP3 H124707 9.179 7.322 22.677 -0.2200 0.9300 -0.4627 +37700TIP3 H224708 9.123 7.189 22.632 0.6643 0.4021 -0.0443 +37701TIP3 OH224709 8.532 6.981 2.094 0.0170 -0.4485 0.7097 +37701TIP3 H124710 8.502 7.008 2.007 -0.4489 0.5675 1.1628 +37701TIP3 H224711 8.510 7.055 2.150 0.8469 -0.8512 1.5867 +37702TIP3 OH224712 2.045 6.122 21.994 0.1794 0.5362 -0.3965 +37702TIP3 H124713 2.063 6.216 21.991 -0.4057 0.7662 1.6572 +37702TIP3 H224714 2.112 6.086 22.053 1.2207 -0.6055 -2.1667 +37703TIP3 OH224715 11.623 7.030 2.188 0.5250 0.1365 -0.2845 +37703TIP3 H124716 11.628 7.110 2.135 -0.2633 0.7506 0.5509 +37703TIP3 H224717 11.537 6.993 2.167 -0.2567 0.9497 1.3199 +37704TIP3 OH224718 2.615 5.720 2.621 0.2155 0.2388 -0.2354 +37704TIP3 H124719 2.553 5.722 2.548 0.8009 -0.6758 -0.7711 +37704TIP3 H224720 2.688 5.775 2.591 0.6444 -0.4804 -0.5188 +37705TIP3 OH224721 8.828 3.261 21.425 -0.6271 0.0495 -0.0044 +37705TIP3 H124722 8.738 3.281 21.450 -1.3957 -2.3503 -0.6773 +37705TIP3 H224723 8.874 3.252 21.509 -0.9525 1.3114 0.3424 +37706TIP3 OH224724 5.882 9.154 23.098 -0.1344 0.3747 -0.5143 +37706TIP3 H124725 5.974 9.159 23.072 0.0217 -2.9454 -1.0655 +37706TIP3 H224726 5.833 9.172 23.018 0.0937 0.1373 -0.7117 +37707TIP3 OH224727 10.032 10.402 21.544 0.5225 -0.4322 0.4250 +37707TIP3 H124728 9.955 10.459 21.538 0.7292 -0.2542 -0.8734 +37707TIP3 H224729 10.040 10.363 21.457 1.4047 -1.1174 0.7935 +37708TIP3 OH224730 2.516 5.534 22.936 -0.0580 0.5549 0.2320 +37708TIP3 H124731 2.562 5.617 22.922 1.0032 0.0960 0.8621 +37708TIP3 H224732 2.577 5.481 22.987 -0.7354 -0.6028 -0.1187 +37709TIP3 OH224733 4.820 5.732 3.430 0.1288 -0.1992 0.0951 +37709TIP3 H124734 4.803 5.723 3.336 1.8757 -0.4861 -0.2240 +37709TIP3 H224735 4.810 5.643 3.464 -1.2684 0.0298 0.3516 +37710TIP3 OH224736 1.122 10.904 1.260 0.0809 0.3759 0.1252 +37710TIP3 H124737 1.148 10.943 1.176 -0.1800 0.0171 -0.1238 +37710TIP3 H224738 1.177 10.947 1.325 0.0153 0.9363 -0.1875 +37711TIP3 OH224739 1.650 4.228 21.120 -0.0803 -0.8694 0.1442 +37711TIP3 H124740 1.702 4.283 21.179 -0.4243 -1.1875 0.7614 +37711TIP3 H224741 1.575 4.201 21.174 -1.4279 0.4056 -1.0097 +37712TIP3 OH224742 10.118 4.495 2.557 -1.0521 -0.4351 0.4024 +37712TIP3 H124743 10.145 4.447 2.479 -0.3245 -0.0385 0.3953 +37712TIP3 H224744 10.038 4.451 2.586 -0.6094 -1.4111 0.1905 +37713TIP3 OH224745 5.385 4.741 20.930 -0.1502 0.3250 0.1087 +37713TIP3 H124746 5.427 4.796 20.996 0.2536 -0.9554 0.9573 +37713TIP3 H224747 5.446 4.744 20.855 -0.1241 0.9913 0.1466 +37714TIP3 OH224748 3.696 6.472 21.312 0.2434 -0.6550 0.1879 +37714TIP3 H124749 3.736 6.455 21.397 -3.0076 -4.1448 1.3291 +37714TIP3 H224750 3.722 6.397 21.258 -1.1327 -0.7411 -0.4034 +37715TIP3 OH224751 10.966 4.529 23.458 0.0363 -0.3650 -0.0161 +37715TIP3 H124752 10.913 4.573 23.392 -0.1485 -1.4989 -0.6607 +37715TIP3 H224753 10.905 4.508 23.529 -0.2170 -0.9280 -0.3905 +37716TIP3 OH224754 8.836 10.670 1.517 -0.7629 -0.6182 0.3384 +37716TIP3 H124755 8.926 10.697 1.538 -0.0425 -2.4357 -0.2289 +37716TIP3 H224756 8.808 10.733 1.451 0.1952 -0.1649 0.3346 +37717TIP3 OH224757 4.715 9.112 1.883 -0.0273 -0.5839 -0.4754 +37717TIP3 H124758 4.800 9.126 1.925 0.2176 -2.7483 -0.1505 +37717TIP3 H224759 4.654 9.167 1.932 0.7521 -0.9021 0.8938 +37718TIP3 OH224760 2.414 11.300 19.761 -0.2332 0.3924 0.7094 +37718TIP3 H124761 2.451 11.355 19.830 1.8813 0.3928 -0.3342 +37718TIP3 H224762 2.400 11.361 19.688 1.3013 -0.2354 -0.1573 +37719TIP3 OH224763 6.537 8.039 2.433 -0.4492 -0.1413 0.1897 +37719TIP3 H124764 6.631 8.035 2.451 0.3715 0.6331 -3.2304 +37719TIP3 H224765 6.511 8.125 2.465 0.6957 0.7942 -1.2551 +37720TIP3 OH224766 4.068 2.781 2.580 0.0593 -0.4548 -0.5033 +37720TIP3 H124767 4.052 2.689 2.601 -0.7757 0.2052 2.1203 +37720TIP3 H224768 4.153 2.801 2.619 -0.1223 0.0787 -0.3644 +37721TIP3 OH224769 9.068 1.831 20.340 -0.1728 -0.2974 0.2241 +37721TIP3 H124770 9.085 1.918 20.375 1.1931 -0.5397 0.2121 +37721TIP3 H224771 9.032 1.782 20.414 -0.6731 0.1892 0.3054 +37722TIP3 OH224772 9.914 2.492 1.151 -0.3829 0.1682 0.2288 +37722TIP3 H124773 9.847 2.445 1.100 0.0223 1.3274 -1.4798 +37722TIP3 H224774 9.877 2.579 1.162 -0.2655 0.0595 1.6177 +37723TIP3 OH224775 6.868 5.253 20.735 -0.1009 -0.1029 0.2673 +37723TIP3 H124776 6.787 5.294 20.764 0.0059 -0.8189 1.6922 +37723TIP3 H224777 6.866 5.166 20.775 1.5134 -0.0046 0.6315 +37724TIP3 OH224778 1.386 4.019 0.560 -0.5870 0.0572 -0.2523 +37724TIP3 H124779 1.423 4.096 0.604 1.0043 -0.0876 -1.2611 +37724TIP3 H224780 1.415 4.028 0.469 0.8959 -2.4474 -0.1086 +37725TIP3 OH224781 7.904 3.923 21.089 -0.4408 -0.0095 -0.0727 +37725TIP3 H124782 7.841 3.895 21.023 -0.4733 -0.5415 0.1710 +37725TIP3 H224783 7.983 3.946 21.040 -0.5190 -0.2474 -0.3136 +37726TIP3 OH224784 2.345 3.681 19.854 0.6024 -0.3799 -0.4115 +37726TIP3 H124785 2.376 3.597 19.887 -0.0497 -0.3393 0.3445 +37726TIP3 H224786 2.370 3.682 19.761 0.8716 -1.2722 -0.3536 +37727TIP3 OH224787 7.636 0.321 1.668 -0.1174 -0.0042 0.1207 +37727TIP3 H124788 7.610 0.400 1.715 0.3558 -0.2206 0.7734 +37727TIP3 H224789 7.560 0.297 1.615 -0.0774 1.1884 -0.5036 +37728TIP3 OH224790 9.533 5.528 3.050 0.5066 0.1825 -0.0161 +37728TIP3 H124791 9.491 5.503 3.133 0.7323 2.9733 1.0513 +37728TIP3 H224792 9.626 5.512 3.066 0.3734 -1.1579 -0.4960 +37729TIP3 OH224793 5.116 -0.033 23.040 0.3667 -0.3044 -0.4920 +37729TIP3 H124794 5.177 0.002 22.976 0.6545 1.7053 0.8049 +37729TIP3 H224795 5.070 0.043 23.074 -0.5358 -1.4313 0.9448 +37730TIP3 OH224796 3.804 0.674 20.566 0.0158 -0.0047 0.4088 +37730TIP3 H124797 3.819 0.608 20.634 -0.1694 0.6209 1.0741 +37730TIP3 H224798 3.755 0.743 20.611 1.5300 1.2929 0.1410 +37731TIP3 OH224799 5.427 9.732 3.330 -0.2055 -0.3388 0.0363 +37731TIP3 H124800 5.504 9.750 3.383 -1.1341 -0.2141 1.3757 +37731TIP3 H224801 5.367 9.803 3.350 -0.0741 0.5251 -2.2769 +37732TIP3 OH224802 7.853 0.131 3.141 0.0525 -0.1865 0.1107 +37732TIP3 H124803 7.758 0.127 3.128 0.1168 -1.4385 -0.1534 +37732TIP3 H224804 7.868 0.211 3.190 -1.2691 -0.5449 1.1561 +37733TIP3 OH224805 11.633 6.503 23.167 -0.3144 0.1113 -0.2907 +37733TIP3 H124806 11.543 6.489 23.137 -0.3423 -2.1814 0.6988 +37733TIP3 H224807 11.630 6.588 23.212 -1.9573 0.1265 -0.3513 +37734TIP3 OH224808 1.984 5.058 21.390 -0.2462 -0.1036 -0.4552 +37734TIP3 H124809 2.079 5.064 21.383 0.0647 -1.1687 2.0218 +37734TIP3 H224810 1.961 5.123 21.456 -0.6233 -2.7880 2.2590 +37735TIP3 OH224811 2.352 5.844 0.459 0.0836 0.5984 0.7979 +37735TIP3 H124812 2.319 5.821 0.372 0.8849 -0.0912 0.6589 +37735TIP3 H224813 2.281 5.819 0.518 0.4179 -1.1602 0.5365 +37736TIP3 OH224814 4.975 4.026 22.227 -0.6611 -0.6696 -0.1012 +37736TIP3 H124815 5.037 4.043 22.156 -2.4283 -0.7645 -1.7621 +37736TIP3 H224816 4.950 4.112 22.259 0.1482 -0.6260 0.4296 +37737TIP3 OH224817 3.614 5.589 20.760 0.1735 -0.1884 0.2102 +37737TIP3 H124818 3.562 5.537 20.821 1.0734 -0.6764 0.5684 +37737TIP3 H224819 3.654 5.657 20.815 -1.7829 1.5719 -0.3890 +37738TIP3 OH224820 11.204 6.266 0.571 -0.6749 -0.0755 -0.0869 +37738TIP3 H124821 11.136 6.277 0.505 -1.5819 1.9380 1.0999 +37738TIP3 H224822 11.160 6.286 0.654 0.9352 -0.4993 0.9084 +37739TIP3 OH224823 7.618 3.429 4.174 0.1686 -0.4430 -0.3558 +37739TIP3 H124824 7.544 3.373 4.198 0.3708 -0.2502 0.7888 +37739TIP3 H224825 7.695 3.376 4.194 0.3530 0.0186 0.2102 +37740TIP3 OH224826 4.728 4.812 4.458 -0.1495 0.0552 0.1936 +37740TIP3 H124827 4.698 4.777 4.541 -0.2072 1.1203 0.6395 +37740TIP3 H224828 4.717 4.740 4.396 -1.8495 -0.1733 0.7254 +37741TIP3 OH224829 2.090 8.638 20.715 0.4467 -0.0265 0.0741 +37741TIP3 H124830 2.040 8.684 20.648 -1.4672 -0.4807 1.1016 +37741TIP3 H224831 2.049 8.664 20.798 0.6904 -1.8622 0.8284 +37742TIP3 OH224832 6.843 9.412 2.876 0.1403 -0.8125 -0.1512 +37742TIP3 H124833 6.848 9.326 2.918 0.2790 -1.2814 -1.1229 +37742TIP3 H224834 6.814 9.394 2.787 -1.7104 0.3058 0.1620 +37743TIP3 OH224835 7.805 6.251 22.429 0.0286 0.6377 -0.0703 +37743TIP3 H124836 7.836 6.160 22.434 0.8026 0.9638 3.2735 +37743TIP3 H224837 7.713 6.246 22.456 -0.0057 0.8282 -0.1495 +37744TIP3 OH224838 2.010 0.939 21.671 -0.3119 0.5402 -0.1725 +37744TIP3 H124839 2.097 0.918 21.703 -0.6107 -0.9270 -0.2625 +37744TIP3 H224840 1.951 0.913 21.741 -0.7884 -0.1918 -0.8258 +37745TIP3 OH224841 10.416 3.617 23.089 0.2435 -0.7657 0.6328 +37745TIP3 H124842 10.366 3.607 23.170 0.8761 -1.5376 0.9404 +37745TIP3 H224843 10.443 3.528 23.065 1.6918 -0.3597 0.6256 +37746TIP3 OH224844 1.648 8.415 4.201 -0.1668 0.3868 0.1496 +37746TIP3 H124845 1.707 8.483 4.168 0.6528 0.3941 1.5258 +37746TIP3 H224846 1.584 8.463 4.254 1.1162 0.0423 2.1074 +37747TIP3 OH224847 0.324 9.074 0.059 0.4587 0.0365 0.4434 +37747TIP3 H124848 0.362 9.161 0.047 -0.6454 0.4734 -0.0352 +37747TIP3 H224849 0.354 9.024 -0.017 1.4707 -0.1612 0.9518 +37748TIP3 OH224850 8.583 4.119 21.847 -0.4345 0.3859 -0.5097 +37748TIP3 H124851 8.503 4.149 21.892 -1.0556 -0.3965 -1.0606 +37748TIP3 H224852 8.650 4.181 21.874 -0.7702 -0.0643 1.5279 +37749TIP3 OH224853 3.192 3.218 19.505 -0.2332 -0.0289 -0.6622 +37749TIP3 H124854 3.221 3.163 19.432 2.7119 -0.5497 0.7907 +37749TIP3 H224855 3.144 3.158 19.562 2.0886 -0.9715 0.4098 +37750TIP3 OH224856 3.160 2.495 2.121 -0.1381 0.9271 -0.8059 +37750TIP3 H124857 3.136 2.440 2.196 -1.6815 -0.0725 -1.9867 +37750TIP3 H224858 3.253 2.516 2.136 0.2344 -1.1827 0.1878 +37751TIP3 OH224859 6.743 9.750 21.551 0.6207 -0.5041 -1.3629 +37751TIP3 H124860 6.650 9.764 21.532 0.0625 -3.0021 -0.7466 +37751TIP3 H224861 6.747 9.741 21.646 1.7058 0.6919 -1.2647 +37752TIP3 OH224862 5.121 9.650 0.710 0.0735 0.2247 -0.3976 +37752TIP3 H124863 5.053 9.656 0.777 -1.1254 -0.1896 -1.5453 +37752TIP3 H224864 5.138 9.741 0.685 0.3252 0.3626 0.2404 +37753TIP3 OH224865 10.846 9.016 2.111 -0.3531 0.1793 -0.1935 +37753TIP3 H124866 10.805 8.980 2.189 -0.0013 -1.1019 -0.5793 +37753TIP3 H224867 10.919 9.067 2.144 -0.4477 -0.0208 0.3365 +37754TIP3 OH224868 0.517 9.709 21.396 -0.2851 0.0899 -0.1091 +37754TIP3 H124869 0.600 9.739 21.432 0.1523 -0.2330 -0.8374 +37754TIP3 H224870 0.500 9.766 21.321 0.0981 -0.8538 -0.9485 +37755TIP3 OH224871 9.796 11.396 0.335 -0.0255 0.7468 -0.2668 +37755TIP3 H124872 9.729 11.343 0.378 0.7923 1.0657 1.4770 +37755TIP3 H224873 9.802 11.360 0.247 -0.9525 -0.6937 0.2235 +37756TIP3 OH224874 11.420 4.523 19.961 0.1018 -0.1757 0.1203 +37756TIP3 H124875 11.408 4.480 19.876 2.7690 -1.2548 0.1974 +37756TIP3 H224876 11.407 4.453 20.025 1.6200 -0.2463 0.3864 +37757TIP3 OH224877 4.210 1.886 20.608 0.3240 -0.1889 0.0002 +37757TIP3 H124878 4.250 1.812 20.653 1.8625 -0.2291 -1.3765 +37757TIP3 H224879 4.168 1.848 20.531 -0.8435 0.1118 0.4511 +37758TIP3 OH224880 11.470 8.590 22.896 -0.5341 0.2269 -0.4391 +37758TIP3 H124881 11.382 8.574 22.930 -1.2964 1.2609 -1.7943 +37758TIP3 H224882 11.499 8.670 22.940 -0.4867 0.1740 -0.3750 +37759TIP3 OH224883 1.939 1.906 22.095 0.5372 -0.2640 0.0308 +37759TIP3 H124884 1.983 1.958 22.028 0.5249 0.8521 0.8518 +37759TIP3 H224885 1.925 1.968 22.167 -2.1311 -0.6438 -0.0874 +37760TIP3 OH224886 4.974 4.030 1.743 -0.9586 0.2788 -0.8902 +37760TIP3 H124887 4.937 4.075 1.666 0.4249 2.2635 -0.4655 +37760TIP3 H224888 5.038 3.968 1.706 -1.4625 0.0468 -1.3938 +37761TIP3 OH224889 6.591 5.491 2.892 0.5196 -0.0139 0.1645 +37761TIP3 H124890 6.596 5.493 2.988 1.3417 -1.9906 0.2142 +37761TIP3 H224891 6.529 5.420 2.873 2.0690 -1.1817 -0.7407 +37762TIP3 OH224892 9.135 5.702 20.433 0.2802 0.5029 -0.0427 +37762TIP3 H124893 9.168 5.788 20.460 -0.7944 1.3871 -1.4255 +37762TIP3 H224894 9.092 5.718 20.349 -1.0183 -1.1640 0.2598 +37763TIP3 OH224895 4.001 5.806 20.692 -0.5075 -0.5390 -0.7012 +37763TIP3 H124896 3.994 5.821 20.787 0.0359 2.4666 -1.0343 +37763TIP3 H224897 4.095 5.795 20.677 -0.4095 0.5632 -1.0198 +37764TIP3 OH224898 3.834 7.053 21.666 -0.1592 -0.3969 0.6633 +37764TIP3 H124899 3.892 7.104 21.722 1.2858 0.2422 -1.2807 +37764TIP3 H224900 3.812 6.975 21.717 -0.0718 0.8033 2.5953 +37765TIP3 OH224901 10.779 8.312 20.142 0.1447 0.1359 -0.0544 +37765TIP3 H124902 10.818 8.238 20.189 0.6614 0.4570 0.0239 +37765TIP3 H224903 10.686 8.306 20.162 0.0357 -1.0332 -0.7639 +37766TIP3 OH224904 0.152 10.768 0.649 -0.0399 0.1336 0.4544 +37766TIP3 H124905 0.229 10.805 0.693 1.4823 0.7613 -2.4942 +37766TIP3 H224906 0.163 10.673 0.659 -0.3060 0.2444 2.1988 +37767TIP3 OH224907 2.292 3.205 20.512 0.3611 0.0698 0.4165 +37767TIP3 H124908 2.249 3.252 20.441 0.2181 -1.2443 -0.3938 +37767TIP3 H224909 2.223 3.153 20.553 0.5548 0.3881 1.1661 +37768TIP3 OH224910 2.372 5.471 3.591 -0.2352 -0.0882 0.1640 +37768TIP3 H124911 2.326 5.486 3.508 -0.8173 0.9624 0.6635 +37768TIP3 H224912 2.355 5.379 3.611 1.6780 -1.0172 -1.9215 +37769TIP3 OH224913 3.919 3.344 3.455 -0.6189 -0.3187 -0.5022 +37769TIP3 H124914 3.932 3.260 3.412 -0.8576 -0.4604 -0.3003 +37769TIP3 H224915 3.934 3.326 3.548 0.5344 0.1180 -0.5831 +37770TIP3 OH224916 0.865 6.656 19.753 -0.3405 -0.1566 -0.5084 +37770TIP3 H124917 0.857 6.732 19.811 1.0210 -0.9412 0.7743 +37770TIP3 H224918 0.924 6.684 19.684 -1.9586 0.7809 -1.5680 +37771TIP3 OH224919 2.027 5.469 23.069 -0.2898 -0.0944 -0.3967 +37771TIP3 H124920 1.973 5.547 23.079 -0.9741 0.0199 -3.7249 +37771TIP3 H224921 1.978 5.414 23.007 1.5349 -1.8393 -0.3984 +37772TIP3 OH224922 4.040 3.016 18.532 0.2135 0.6352 -0.1603 +37772TIP3 H124923 3.996 3.102 18.527 -0.1498 0.5361 1.0243 +37772TIP3 H224924 3.999 2.965 18.462 -0.5477 0.9961 0.0048 +37773TIP3 OH224925 8.988 9.907 22.220 -0.5446 0.2028 0.2671 +37773TIP3 H124926 9.030 9.993 22.217 -1.1129 0.5151 1.0547 +37773TIP3 H224927 9.060 9.846 22.235 0.1760 0.2710 -2.4033 +37774TIP3 OH224928 4.882 8.007 23.231 -0.1480 -0.0833 -0.1344 +37774TIP3 H124929 4.928 8.066 23.291 0.5295 -0.0676 -0.6615 +37774TIP3 H224930 4.790 8.019 23.253 0.0799 0.0357 0.7975 +37775TIP3 OH224931 5.879 2.521 1.381 -0.2204 0.1576 -0.0009 +37775TIP3 H124932 5.797 2.478 1.407 -0.4862 0.4975 -0.2660 +37775TIP3 H224933 5.864 2.614 1.399 1.2355 -0.0549 2.9910 +37776TIP3 OH224934 1.637 11.350 2.981 -0.5927 0.1892 0.0923 +37776TIP3 H124935 1.640 11.445 2.969 -1.4419 0.2364 0.2206 +37776TIP3 H224936 1.709 11.317 2.927 0.6465 1.0037 1.1872 +37777TIP3 OH224937 2.776 7.749 0.156 0.0502 0.0953 -0.0876 +37777TIP3 H124938 2.745 7.734 0.067 -0.4427 0.7243 -0.0257 +37777TIP3 H224939 2.830 7.827 0.150 -0.3400 0.3912 0.2447 +37778TIP3 OH224940 10.613 7.188 19.936 -0.0768 0.1459 0.0130 +37778TIP3 H124941 10.520 7.193 19.960 -0.3261 -1.5446 -0.4652 +37778TIP3 H224942 10.622 7.251 19.865 -1.5758 -1.6640 -1.9151 +37779TIP3 OH224943 4.481 2.353 2.795 1.0089 0.4301 0.5963 +37779TIP3 H124944 4.412 2.308 2.844 0.8134 1.1032 0.9566 +37779TIP3 H224945 4.434 2.403 2.728 1.2721 -0.4738 -0.2938 +37780TIP3 OH224946 6.806 5.158 21.229 -0.5880 -0.1007 -0.2935 +37780TIP3 H124947 6.761 5.080 21.197 -1.2548 0.6764 -1.2924 +37780TIP3 H224948 6.736 5.219 21.250 -0.0446 0.9798 -1.4710 +37781TIP3 OH224949 3.744 9.273 3.241 -0.3154 -0.3371 -0.1484 +37781TIP3 H124950 3.751 9.368 3.249 -2.2850 -0.2287 1.1105 +37781TIP3 H224951 3.660 9.252 3.283 0.0346 -2.6258 -0.4682 +37782TIP3 OH224952 10.432 6.571 22.250 0.0372 -0.2782 0.2193 +37782TIP3 H124953 10.392 6.618 22.177 0.6631 1.2604 0.8014 +37782TIP3 H224954 10.525 6.593 22.245 -0.2717 2.7793 3.3298 +37783TIP3 OH224955 0.989 5.828 22.089 0.0334 -0.2802 0.1612 +37783TIP3 H124956 1.045 5.781 22.151 -0.4549 0.2126 0.9906 +37783TIP3 H224957 1.003 5.920 22.109 0.8629 -0.0469 -1.3452 +37784TIP3 OH224958 9.028 3.394 2.738 -0.2369 -0.0014 -0.0843 +37784TIP3 H124959 8.968 3.430 2.803 -0.2529 -2.3433 1.3121 +37784TIP3 H224960 9.090 3.342 2.789 0.1271 -1.4433 -1.8890 +37785TIP3 OH224961 7.481 1.857 3.226 -0.0364 0.7341 0.5401 +37785TIP3 H124962 7.547 1.800 3.185 0.3980 -0.1643 2.4132 +37785TIP3 H224963 7.472 1.930 3.164 0.5823 -0.5407 -1.1429 +37786TIP3 OH224964 8.913 8.093 1.850 0.2035 -0.2108 0.2648 +37786TIP3 H124965 8.919 8.130 1.938 -2.3162 -0.7953 0.7721 +37786TIP3 H224966 8.841 8.030 1.855 0.8531 -1.2285 -1.9068 +37787TIP3 OH224967 6.243 8.585 22.063 -0.4912 0.2569 -0.2969 +37787TIP3 H124968 6.324 8.633 22.050 -0.7731 1.6019 2.2484 +37787TIP3 H224969 6.205 8.578 21.976 1.6928 0.7407 -1.3627 +37788TIP3 OH224970 3.114 0.025 2.092 0.3619 0.2450 -0.3500 +37788TIP3 H124971 3.145 0.084 2.023 0.8632 -0.3290 -0.6204 +37788TIP3 H224972 3.165 0.050 2.169 0.2668 0.4486 -0.3514 +37789TIP3 OH224973 4.156 2.400 20.829 0.1976 -0.1616 0.4888 +37789TIP3 H124974 4.212 2.474 20.808 -0.5119 -0.0112 -1.0202 +37789TIP3 H224975 4.073 2.420 20.784 0.4279 -2.4774 -1.1142 +37790TIP3 OH224976 11.667 5.135 22.037 0.3274 0.3911 -0.1817 +37790TIP3 H124977 11.692 5.161 21.948 0.0437 1.2761 -0.0135 +37790TIP3 H224978 11.732 5.069 22.062 1.3993 1.3190 -0.4364 +37791TIP3 OH224979 0.285 5.077 22.168 -0.5676 -0.0738 -0.6956 +37791TIP3 H124980 0.238 5.160 22.181 -2.9067 -1.5632 1.3872 +37791TIP3 H224981 0.340 5.069 22.246 -0.1455 -0.3565 -1.0230 +37792TIP3 OH224982 8.211 1.791 20.962 0.0439 0.0271 0.4425 +37792TIP3 H124983 8.190 1.700 20.940 0.5455 -0.2439 1.0608 +37792TIP3 H224984 8.159 1.843 20.901 -0.4663 -0.6697 0.2717 +37793TIP3 OH224985 0.741 9.007 20.730 -0.0177 -0.2648 -0.5727 +37793TIP3 H124986 0.733 9.009 20.635 -1.0996 0.0279 -0.4938 +37793TIP3 H224987 0.651 9.001 20.761 0.3899 -1.4951 0.4239 +37794TIP3 OH224988 4.992 3.014 2.977 0.1162 0.1707 0.0980 +37794TIP3 H124989 5.062 2.951 2.993 0.4742 0.5650 0.0790 +37794TIP3 H224990 5.019 3.093 3.022 -0.3813 0.2869 0.2018 +37795TIP3 OH224991 5.849 2.954 20.858 -0.3203 -0.1710 -0.2409 +37795TIP3 H124992 5.812 3.033 20.819 1.4050 0.9087 0.1949 +37795TIP3 H224993 5.940 2.954 20.830 0.2652 -0.8268 1.5457 +37796TIP3 OH224994 0.319 4.288 1.292 0.0742 0.3247 0.1718 +37796TIP3 H124995 0.228 4.272 1.268 0.0137 -1.1352 1.2092 +37796TIP3 H224996 0.322 4.274 1.387 0.8978 2.8245 0.5758 +37797TIP3 OH224997 7.410 4.717 3.185 0.3317 -0.7054 -0.8377 +37797TIP3 H124998 7.328 4.759 3.210 0.6104 -1.1419 0.9674 +37797TIP3 H224999 7.388 4.624 3.175 0.7767 -1.0147 0.7576 +37798TIP3 OH225000 8.793 5.576 22.977 0.1834 0.2301 -0.3926 +37798TIP3 H125001 8.848 5.653 22.991 0.6945 -0.2086 0.0826 +37798TIP3 H225002 8.712 5.596 23.024 0.5210 0.2627 0.1867 +37799TIP3 OH225003 7.113 3.614 22.894 -0.5283 0.5614 0.0493 +37799TIP3 H125004 7.088 3.629 22.803 -0.2567 0.0311 -0.1201 +37799TIP3 H225005 7.030 3.602 22.940 -0.6320 -1.7767 -0.6111 +37800TIP3 OH225006 5.677 9.145 21.127 0.0166 -0.1141 -0.1814 +37800TIP3 H125007 5.644 9.178 21.210 0.2730 2.6719 -1.0772 +37800TIP3 H225008 5.772 9.160 21.131 -0.1533 1.6873 -1.5637 +37801TIP3 OH225009 7.042 10.509 21.075 -0.0146 -0.1608 -0.0734 +37801TIP3 H125010 7.020 10.504 20.982 -2.9729 -1.5165 0.5906 +37801TIP3 H225011 7.063 10.418 21.100 2.3040 0.4074 0.3441 +37802TIP3 OH225012 7.633 11.362 1.117 0.3951 0.4132 -0.2281 +37802TIP3 H125013 7.658 11.323 1.201 -0.0943 -1.8590 -1.0840 +37802TIP3 H225014 7.717 11.377 1.072 0.5760 -0.3735 -0.1711 +37803TIP3 OH225015 1.694 1.760 22.442 0.4655 -0.5354 -0.4345 +37803TIP3 H125016 1.755 1.762 22.516 0.1193 0.7059 -0.1645 +37803TIP3 H225017 1.630 1.828 22.462 -0.7750 -1.5286 -0.9156 +37804TIP3 OH225018 9.200 1.762 2.152 -0.8323 -0.3321 -0.7376 +37804TIP3 H125019 9.254 1.692 2.116 -1.1851 -0.5237 -0.8995 +37804TIP3 H225020 9.127 1.770 2.091 -1.2488 -0.4139 -0.2599 +37805TIP3 OH225021 9.586 2.912 0.885 -0.3381 0.4356 -0.5601 +37805TIP3 H125022 9.662 2.954 0.844 0.1286 0.2720 0.1214 +37805TIP3 H225023 9.536 2.984 0.922 -0.1184 0.4848 -0.3567 +37806TIP3 OH225024 2.526 8.033 21.439 0.1241 0.0403 -0.4457 +37806TIP3 H125025 2.472 8.032 21.360 0.0601 -0.9721 -0.4041 +37806TIP3 H225026 2.611 8.066 21.410 -0.6180 2.1746 -0.4091 +37807TIP3 OH225027 6.792 3.350 1.138 -0.4619 0.2680 -0.8045 +37807TIP3 H125028 6.858 3.297 1.094 -0.7841 -0.7085 -0.1477 +37807TIP3 H225029 6.769 3.417 1.074 -1.2239 -1.3596 -2.3288 +37808TIP3 OH225030 2.842 0.349 21.536 -0.0250 0.3762 -0.2706 +37808TIP3 H125031 2.890 0.369 21.617 0.7721 0.4967 -0.7562 +37808TIP3 H225032 2.772 0.413 21.534 -3.0530 -2.4507 2.6846 +37809TIP3 OH225033 5.654 9.829 3.427 0.7485 -0.4006 -0.2782 +37809TIP3 H125034 5.689 9.744 3.454 -0.5108 -1.4307 -1.7343 +37809TIP3 H225035 5.730 9.887 3.427 2.0806 -2.0537 -1.3814 +37810TIP3 OH225036 6.677 3.126 23.078 0.0066 -0.2471 -0.0232 +37810TIP3 H125037 6.708 3.202 23.128 0.6256 -0.5252 0.0246 +37810TIP3 H225038 6.750 3.103 23.021 -0.0413 -1.0297 0.2239 +37811TIP3 OH225039 7.999 7.330 20.613 0.0436 0.0152 -0.2147 +37811TIP3 H125040 8.073 7.382 20.644 1.6044 -1.7983 -0.6751 +37811TIP3 H225041 7.951 7.389 20.555 1.2880 1.1722 -0.1163 +37812TIP3 OH225042 4.153 5.063 0.219 -0.0489 -0.7008 0.1901 +37812TIP3 H125043 4.083 5.002 0.241 -1.3004 0.8730 0.8390 +37812TIP3 H225044 4.113 5.124 0.157 0.9886 -0.1995 -0.0082 +37813TIP3 OH225045 8.520 7.506 0.439 0.3578 -0.8063 -0.2279 +37813TIP3 H125046 8.511 7.411 0.449 -0.4086 -0.6866 0.2476 +37813TIP3 H225047 8.480 7.524 0.353 -0.7340 -0.7491 0.2753 +37814TIP3 OH225048 10.712 0.042 19.859 -0.1708 0.4416 0.3652 +37814TIP3 H125049 10.661 0.033 19.940 1.1139 1.6490 1.3601 +37814TIP3 H225050 10.803 0.036 19.887 0.2973 -0.8998 -1.2672 +37815TIP3 OH225051 0.095 9.843 20.655 -0.2049 -0.1049 0.2187 +37815TIP3 H125052 0.083 9.789 20.577 -0.4109 1.0570 -0.5737 +37815TIP3 H225053 0.181 9.883 20.644 1.2962 -2.4736 2.2099 +37816TIP3 OH225054 1.396 7.745 19.034 -0.3504 0.4408 -0.6567 +37816TIP3 H125055 1.311 7.788 19.045 0.3715 1.6733 0.4035 +37816TIP3 H225056 1.377 7.666 18.983 -2.1968 0.4491 -0.0508 +37817TIP3 OH225057 9.686 5.289 1.289 0.4464 0.3315 0.1844 +37817TIP3 H125058 9.654 5.291 1.199 -1.7051 1.1628 0.9051 +37817TIP3 H225059 9.714 5.379 1.307 -1.6206 0.8579 1.1077 +37818TIP3 OH225060 1.207 9.555 3.058 0.6267 0.0885 -0.1858 +37818TIP3 H125061 1.273 9.574 2.991 -1.0016 1.0806 -1.5798 +37818TIP3 H225062 1.257 9.515 3.129 2.6262 0.1844 -1.4428 +37819TIP3 OH225063 6.586 4.764 4.359 -0.4868 -0.1021 0.0493 +37819TIP3 H125064 6.578 4.841 4.303 -1.7842 -0.4886 -0.3380 +37819TIP3 H225065 6.513 4.771 4.421 -0.2107 -0.6627 0.4493 +37820TIP3 OH225066 0.157 1.310 2.547 0.1520 0.0392 -0.6666 +37820TIP3 H125067 0.063 1.324 2.531 0.0894 -0.1038 -0.4225 +37820TIP3 H225068 0.170 1.338 2.637 0.5923 1.2701 -1.0950 +37821TIP3 OH225069 10.738 3.436 3.061 0.3180 -0.1375 -0.6216 +37821TIP3 H125070 10.798 3.362 3.047 -1.2648 -1.6254 0.0011 +37821TIP3 H225071 10.735 3.448 3.155 -0.8158 -0.5334 -0.5833 +37822TIP3 OH225072 9.400 2.263 20.840 0.2106 0.7401 0.0609 +37822TIP3 H125073 9.422 2.267 20.747 -0.3780 -0.5011 -0.1559 +37822TIP3 H225074 9.304 2.258 20.841 0.2338 0.2579 0.6972 +37823TIP3 OH225075 5.316 1.403 22.654 0.5469 0.1555 0.0019 +37823TIP3 H125076 5.262 1.336 22.613 0.0121 1.1273 -0.9293 +37823TIP3 H225077 5.406 1.372 22.644 0.3526 -0.0902 -1.0271 +37824TIP3 OH225078 5.273 0.957 21.164 -0.5864 -0.2229 0.1560 +37824TIP3 H125079 5.327 0.933 21.240 -0.2205 0.7541 0.2106 +37824TIP3 H225080 5.202 0.893 21.165 -0.0340 -0.8526 0.7265 +37825TIP3 OH225081 8.556 9.288 1.303 0.3356 0.1591 -0.0060 +37825TIP3 H125082 8.512 9.356 1.354 -1.3243 -2.1076 1.7607 +37825TIP3 H225083 8.580 9.221 1.366 -0.2379 -1.9994 -1.9441 +37826TIP3 OH225084 4.334 4.069 21.711 -0.5057 0.0617 -0.1026 +37826TIP3 H125085 4.290 4.150 21.738 -2.2829 -0.8379 -0.1823 +37826TIP3 H225086 4.372 4.035 21.792 -0.9199 0.2779 0.1876 +37827TIP3 OH225087 6.685 6.424 0.601 -0.7605 -0.0884 -0.2748 +37827TIP3 H125088 6.735 6.364 0.546 -0.7146 -0.2827 -0.0218 +37827TIP3 H225089 6.594 6.411 0.574 -0.6572 0.4514 -0.9140 +37828TIP3 OH225090 9.742 5.378 0.379 0.5476 -0.1125 0.0541 +37828TIP3 H125091 9.724 5.359 0.471 -0.7053 -0.0974 -0.1662 +37828TIP3 H225092 9.664 5.424 0.348 1.1730 0.3643 -0.8825 +37829TIP3 OH225093 8.290 2.074 19.992 0.3120 0.2999 0.2702 +37829TIP3 H125094 8.247 2.043 19.912 1.7524 -0.9631 -0.0324 +37829TIP3 H225095 8.227 2.054 20.062 -0.5147 0.4825 -0.3984 +37830TIP3 OH225096 4.663 9.774 20.151 0.0145 0.4058 0.3076 +37830TIP3 H125097 4.615 9.759 20.070 -0.5781 1.8370 0.3590 +37830TIP3 H225098 4.618 9.720 20.216 1.2595 -1.7464 -0.5115 +37831TIP3 OH225099 8.840 8.144 22.122 0.3355 0.1882 0.3733 +37831TIP3 H125100 8.779 8.218 22.123 2.8143 2.4986 -1.4631 +37831TIP3 H225101 8.807 8.087 22.052 0.7831 2.0252 -1.4591 +37832TIP3 OH225102 8.512 3.334 21.829 -0.0157 -0.6022 -0.0151 +37832TIP3 H125103 8.555 3.405 21.876 -0.5423 -1.6948 2.2407 +37832TIP3 H225104 8.418 3.349 21.843 -0.2297 -0.6185 -1.2809 +37833TIP3 OH225105 6.995 9.370 23.202 -0.4616 -0.4224 -0.3494 +37833TIP3 H125106 6.978 9.363 23.108 -0.5509 0.2695 -0.3925 +37833TIP3 H225107 6.934 9.438 23.232 1.5226 1.4325 -0.3209 +37834TIP3 OH225108 7.100 4.823 22.483 0.1739 -0.3004 -0.5909 +37834TIP3 H125109 7.046 4.816 22.404 1.2590 -1.7814 -1.2526 +37834TIP3 H225110 7.190 4.811 22.452 0.9220 1.9588 0.4965 +37835TIP3 OH225111 7.787 6.105 20.345 -0.0414 -0.0160 -0.3508 +37835TIP3 H125112 7.865 6.154 20.370 0.0095 0.0934 -0.7132 +37835TIP3 H225113 7.725 6.120 20.416 0.0681 0.3630 -0.3317 +37836TIP3 OH225114 1.533 10.742 23.526 0.3003 0.1683 0.2525 +37836TIP3 H125115 1.596 10.809 23.500 0.9216 -0.9107 -1.1045 +37836TIP3 H225116 1.575 10.696 23.599 -0.1299 1.2257 1.1931 +37837TIP3 OH225117 3.216 10.259 20.224 -0.0301 -0.0925 0.3997 +37837TIP3 H125118 3.195 10.194 20.157 0.1545 -2.4857 2.5051 +37837TIP3 H225119 3.135 10.308 20.236 0.2641 1.3243 -2.3469 +37838TIP3 OH225120 9.683 0.736 21.333 0.5287 0.4230 -0.0988 +37838TIP3 H125121 9.623 0.735 21.407 1.5563 1.7436 0.7900 +37838TIP3 H225122 9.678 0.647 21.297 -2.0895 0.5558 -0.2086 +37839TIP3 OH225123 6.836 10.255 3.361 -0.5764 -0.3510 0.4028 +37839TIP3 H125124 6.930 10.238 3.369 -0.5849 0.3681 2.5626 +37839TIP3 H225125 6.796 10.168 3.360 -0.0109 -0.6474 1.7712 +37840TIP3 OH225126 7.407 1.457 1.455 -0.0961 -0.3857 -0.5255 +37840TIP3 H125127 7.425 1.469 1.548 -1.1903 0.0356 -0.3514 +37840TIP3 H225128 7.397 1.546 1.421 -0.3580 -0.5609 -0.9125 +37841TIP3 OH225129 9.316 7.117 21.230 0.3279 0.7289 -0.0261 +37841TIP3 H125130 9.294 7.135 21.321 0.8819 0.3376 0.1935 +37841TIP3 H225131 9.305 7.201 21.185 -0.9323 0.7034 0.1900 +37842TIP3 OH225132 4.042 2.924 0.786 0.1731 -0.7310 0.1066 +37842TIP3 H125133 4.087 2.907 0.703 -0.6717 -2.6140 -0.0196 +37842TIP3 H225134 4.018 3.016 0.782 1.4079 -0.4320 -1.0993 +37843TIP3 OH225135 8.191 4.097 20.708 0.6236 0.1402 -0.1033 +37843TIP3 H125136 8.104 4.133 20.723 0.5946 -0.0194 0.1032 +37843TIP3 H225137 8.181 4.042 20.630 0.7963 1.0357 -0.7831 +37844TIP3 OH225138 5.756 10.440 20.691 -0.6731 0.0610 0.6910 +37844TIP3 H125139 5.771 10.354 20.730 0.1758 0.1171 0.5265 +37844TIP3 H225140 5.831 10.492 20.721 -2.3851 1.4776 2.7912 +37845TIP3 OH225141 1.311 0.017 23.119 0.8634 -0.3568 0.3506 +37845TIP3 H125142 1.247 0.042 23.052 0.4621 0.3678 0.9858 +37845TIP3 H225143 1.272 -0.057 23.164 0.7730 -0.3366 0.3052 +37846TIP3 OH225144 6.734 1.320 1.206 1.0320 0.0988 -0.0211 +37846TIP3 H125145 6.753 1.320 1.113 -0.4801 -0.0239 -0.3414 +37846TIP3 H225146 6.818 1.297 1.247 1.4786 -0.8520 -1.3949 +37847TIP3 OH225147 6.941 0.414 2.177 -0.2391 0.4179 -0.0006 +37847TIP3 H125148 6.885 0.365 2.238 2.0155 -0.9291 1.1218 +37847TIP3 H225149 6.880 0.457 2.117 -2.4824 -0.0421 1.8211 +37848TIP3 OH225150 9.012 7.747 4.272 1.3117 0.3587 0.0071 +37848TIP3 H125151 8.930 7.771 4.230 0.7953 0.9241 1.2635 +37848TIP3 H225152 9.080 7.779 4.213 0.6610 -0.7994 -1.4231 +37849TIP3 OH225153 6.478 0.413 20.263 -0.2361 -0.3490 -0.4375 +37849TIP3 H125154 6.402 0.378 20.309 -0.2433 -1.5422 -1.3009 +37849TIP3 H225155 6.468 0.508 20.268 -1.1780 -0.4813 0.4360 +37850TIP3 OH225156 8.023 7.079 1.780 0.0616 0.1751 -0.1010 +37850TIP3 H125157 8.009 7.003 1.836 0.0015 0.6015 0.4700 +37850TIP3 H225158 8.029 7.043 1.692 -1.2133 -0.3780 0.0150 +37851TIP3 OH225159 3.805 9.706 20.583 -0.3614 0.0894 0.3191 +37851TIP3 H125160 3.753 9.765 20.636 -1.4425 -1.7276 1.4030 +37851TIP3 H225161 3.894 9.714 20.618 -0.9732 -0.7687 2.2235 +37852TIP3 OH225162 3.343 5.833 23.132 -0.2437 0.3271 -0.3344 +37852TIP3 H125163 3.430 5.802 23.104 -0.0449 1.1248 -0.6198 +37852TIP3 H225164 3.282 5.783 23.078 0.0155 -0.4982 0.1135 +37853TIP3 OH225165 3.649 4.826 0.610 -0.2911 0.2146 -0.3029 +37853TIP3 H125166 3.721 4.812 0.672 0.6678 -1.2031 -1.6492 +37853TIP3 H225167 3.625 4.918 0.621 -0.4495 -0.0700 2.4253 +37854TIP3 OH225168 5.889 7.080 1.195 -0.0182 0.2695 -0.3696 +37854TIP3 H125169 5.929 6.997 1.166 -0.6102 -0.1437 -0.0141 +37854TIP3 H225170 5.830 7.055 1.266 -1.5353 0.7674 -1.4224 +37855TIP3 OH225171 10.063 6.437 20.203 -0.0588 -0.5203 0.2024 +37855TIP3 H125172 10.022 6.473 20.125 -1.6615 -1.6938 0.4592 +37855TIP3 H225173 10.027 6.488 20.275 0.8556 0.0713 0.2583 +37856TIP3 OH225174 10.394 3.212 3.551 0.2393 -0.3841 0.1308 +37856TIP3 H125175 10.298 3.210 3.547 0.1888 1.2395 -0.4411 +37856TIP3 H225176 10.414 3.211 3.645 -0.4106 0.4713 0.2971 +37857TIP3 OH225177 6.131 3.474 23.061 0.2316 -0.2218 -0.0203 +37857TIP3 H125178 6.167 3.477 23.149 -0.5581 -0.5150 0.3271 +37857TIP3 H225179 6.161 3.555 23.019 -0.7660 0.7520 1.0767 +37858TIP3 OH225180 9.174 5.500 22.921 -0.3210 0.3060 0.6629 +37858TIP3 H125181 9.244 5.531 22.864 -1.3457 -0.5818 -1.1722 +37858TIP3 H225182 9.154 5.574 22.977 1.9556 0.6317 1.1347 +37859TIP3 OH225183 2.728 0.237 22.119 -0.5212 -0.5771 -0.2490 +37859TIP3 H125184 2.784 0.268 22.190 -2.1539 0.7355 0.5273 +37859TIP3 H225185 2.771 0.157 22.088 1.1458 -0.2447 1.0501 +37860TIP3 OH225186 5.271 8.451 0.970 -0.3564 1.1431 -0.2739 +37860TIP3 H125187 5.279 8.363 0.934 1.9962 2.1353 -2.5159 +37860TIP3 H225188 5.345 8.459 1.030 0.1457 1.9369 -0.9757 +37861TIP3 OH225189 7.983 9.252 20.619 -0.0311 0.0480 0.1412 +37861TIP3 H125190 8.023 9.219 20.538 -0.9626 -0.9388 0.0620 +37861TIP3 H225191 8.040 9.218 20.688 -0.0997 -0.4258 -0.0263 +37862TIP3 OH225192 3.145 5.775 0.272 0.3808 -0.0388 0.2723 +37862TIP3 H125193 3.073 5.838 0.278 0.2263 -0.0746 -0.9841 +37862TIP3 H225194 3.195 5.802 0.195 0.1925 -1.5657 -0.4243 +37863TIP3 OH225195 11.261 6.965 2.701 -0.0734 0.4271 0.3624 +37863TIP3 H125196 11.263 6.980 2.607 -0.9608 -1.5165 -0.0180 +37863TIP3 H225197 11.295 6.876 2.712 1.4520 1.1680 2.0426 +37864TIP3 OH225198 7.013 2.790 22.650 -0.3072 -0.5182 -0.7314 +37864TIP3 H125199 6.925 2.781 22.613 -0.7686 0.9528 -0.0459 +37864TIP3 H225200 7.052 2.864 22.604 0.1487 -0.4296 -0.2229 +37865TIP3 OH225201 8.442 4.213 20.431 -0.7181 0.3490 -0.2192 +37865TIP3 H125202 8.518 4.214 20.372 -0.2990 0.6045 0.3144 +37865TIP3 H225203 8.426 4.305 20.451 0.8784 0.1754 2.2266 +37866TIP3 OH225204 10.839 9.434 20.824 0.1712 -0.0809 0.2872 +37866TIP3 H125205 10.845 9.507 20.886 -2.0408 0.6773 -0.2755 +37866TIP3 H225206 10.754 9.393 20.843 0.3911 -1.1343 -0.8533 +37867TIP3 OH225207 6.210 6.334 0.306 0.1934 0.7625 0.0209 +37867TIP3 H125208 6.177 6.395 0.372 1.3031 -0.4284 1.7513 +37867TIP3 H225209 6.280 6.382 0.262 1.3231 0.6618 1.6321 +37868TIP3 OH225210 7.424 6.796 2.239 -0.0331 -0.5270 0.1260 +37868TIP3 H125211 7.425 6.852 2.317 -0.1771 -2.6382 1.7309 +37868TIP3 H225212 7.332 6.798 2.210 0.2366 1.1522 -0.7168 +37869TIP3 OH225213 4.309 8.598 3.193 0.1475 -0.3483 -0.0547 +37869TIP3 H125214 4.217 8.571 3.195 0.2315 -0.6280 0.1036 +37869TIP3 H225215 4.338 8.593 3.284 0.0011 0.8648 0.0786 +37870TIP3 OH225216 0.110 10.308 1.525 0.1062 0.3031 0.1956 +37870TIP3 H125217 0.058 10.321 1.605 -2.2191 -1.8208 -0.8295 +37870TIP3 H225218 0.199 10.332 1.551 -0.8372 1.3111 2.9201 +37871TIP3 OH225219 1.933 5.642 3.662 -0.0266 -0.0959 -0.0749 +37871TIP3 H125220 1.860 5.674 3.715 0.3028 1.6789 -0.6173 +37871TIP3 H225221 1.918 5.679 3.575 1.7758 0.7709 -0.0622 +37872TIP3 OH225222 1.053 5.936 2.367 -0.1465 0.1200 0.3443 +37872TIP3 H125223 1.036 6.029 2.350 -0.4236 0.3410 1.6886 +37872TIP3 H225224 1.016 5.891 2.291 -1.5209 1.0145 0.4369 +37873TIP3 OH225225 8.460 5.318 3.303 0.2884 -0.2254 0.3916 +37873TIP3 H125226 8.516 5.379 3.255 0.0404 -1.1421 -1.1213 +37873TIP3 H225227 8.517 5.281 3.370 1.0195 0.1407 -0.0138 +37874TIP3 OH225228 6.579 8.074 23.084 0.0063 -0.1800 -0.2008 +37874TIP3 H125229 6.498 8.083 23.034 0.3665 -1.6667 -1.0912 +37874TIP3 H225230 6.550 8.061 23.174 -0.6829 1.1696 -0.2125 +37875TIP3 OH225231 7.963 11.119 2.213 -0.6702 -0.1946 -0.2832 +37875TIP3 H125232 7.918 11.035 2.225 0.8918 -0.8822 1.1595 +37875TIP3 H225233 7.998 11.140 2.300 0.7437 0.9008 -1.0759 +37876TIP3 OH225234 7.889 6.753 2.985 0.2026 -0.1653 0.2280 +37876TIP3 H125235 7.977 6.732 3.015 -0.0757 -0.5800 0.7675 +37876TIP3 H225236 7.901 6.780 2.894 0.7992 -0.9861 0.0453 +37877TIP3 OH225237 6.214 6.707 0.331 0.2952 0.2495 -0.3008 +37877TIP3 H125238 6.231 6.693 0.238 1.2997 1.5735 -0.3397 +37877TIP3 H225239 6.283 6.657 0.375 -0.5365 -0.8762 -0.2149 +37878TIP3 OH225240 8.378 2.845 22.842 0.2827 0.3729 -0.2571 +37878TIP3 H125241 8.427 2.867 22.763 -0.5313 -0.7714 -1.1259 +37878TIP3 H225242 8.343 2.929 22.873 2.8692 1.2528 0.5136 +37879TIP3 OH225243 10.786 10.552 2.270 0.3547 -0.2864 0.1299 +37879TIP3 H125244 10.787 10.500 2.190 0.5523 0.4310 -0.3529 +37879TIP3 H225245 10.789 10.643 2.239 0.8902 -0.0050 0.9624 +37880TIP3 OH225246 10.984 3.104 0.392 0.0853 0.0661 -0.0102 +37880TIP3 H125247 10.931 3.184 0.387 -0.9121 -0.4496 1.5014 +37880TIP3 H225248 10.931 3.037 0.349 0.6720 0.0937 -0.7814 +37881TIP3 OH225249 1.311 2.320 21.021 -0.1582 0.0795 0.5276 +37881TIP3 H125250 1.372 2.300 20.949 -0.4368 0.7579 0.0893 +37881TIP3 H225251 1.300 2.415 21.017 -0.1398 0.1288 1.5097 +37882TIP3 OH225252 10.161 7.992 22.786 -0.1256 -0.1329 0.1519 +37882TIP3 H125253 10.090 8.053 22.806 1.0232 1.1712 0.4220 +37882TIP3 H225254 10.170 7.939 22.865 -1.6281 -1.2044 -0.3554 +37883TIP3 OH225255 1.520 8.782 21.021 -0.1445 0.0455 -0.5138 +37883TIP3 H125256 1.465 8.859 21.030 -1.2718 -0.5717 -1.7539 +37883TIP3 H225257 1.493 8.724 21.092 -0.3691 0.1851 -0.4861 +37884TIP3 OH225258 9.232 5.299 23.282 -0.1214 -0.5844 -0.8029 +37884TIP3 H125259 9.285 5.285 23.204 -1.4250 -0.6212 -1.7188 +37884TIP3 H225260 9.158 5.239 23.272 -0.9896 0.3516 -0.2038 +37885TIP3 OH225261 11.249 5.057 1.552 0.2618 0.2155 0.7271 +37885TIP3 H125262 11.206 5.106 1.482 -1.0994 -0.1501 1.2760 +37885TIP3 H225263 11.311 5.000 1.507 0.3826 0.9570 -0.0680 +37886TIP3 OH225264 1.161 9.763 1.945 0.0764 -0.0173 0.0842 +37886TIP3 H125265 1.178 9.717 1.862 -1.6018 -0.2336 -0.1797 +37886TIP3 H225266 1.224 9.726 2.006 1.5873 0.3834 -1.1623 +37887TIP3 OH225267 2.640 6.292 22.061 0.1255 -0.3381 0.0133 +37887TIP3 H125268 2.556 6.258 22.030 0.3298 -1.4610 0.6312 +37887TIP3 H225269 2.692 6.214 22.080 0.0461 0.2265 3.0546 +37888TIP3 OH225270 8.287 3.331 22.281 0.5935 -0.3429 0.0520 +37888TIP3 H125271 8.244 3.391 22.342 -0.8119 -1.5579 0.3327 +37888TIP3 H225272 8.293 3.249 22.329 2.8929 -0.3651 -0.1547 +37889TIP3 OH225273 3.298 6.659 20.028 -0.0036 0.6017 0.0400 +37889TIP3 H125274 3.299 6.600 20.103 -0.9607 0.5025 -0.0043 +37889TIP3 H225275 3.229 6.722 20.048 1.4043 2.1143 0.3682 +37890TIP3 OH225276 2.722 4.222 20.316 0.0793 0.4313 -0.1010 +37890TIP3 H125277 2.697 4.151 20.256 -0.2062 -0.7387 1.3412 +37890TIP3 H225278 2.818 4.215 20.323 0.0729 0.3182 -0.1286 +37891TIP3 OH225279 4.363 8.500 19.413 -0.2550 0.3977 -0.0917 +37891TIP3 H125280 4.337 8.509 19.322 -1.4278 0.0810 0.1991 +37891TIP3 H225281 4.406 8.414 19.417 -2.7516 -0.9147 0.1904 +37892TIP3 OH225282 2.753 4.524 0.978 0.1764 0.1617 0.2668 +37892TIP3 H125283 2.819 4.478 0.927 -0.6810 -0.6941 -0.1119 +37892TIP3 H225284 2.778 4.508 1.069 1.9749 2.0871 0.1794 +37893TIP3 OH225285 6.472 0.343 22.134 0.6097 0.1189 -0.0996 +37893TIP3 H125286 6.491 0.256 22.171 1.4663 -0.4328 -1.7335 +37893TIP3 H225287 6.546 0.361 22.076 0.7017 2.1963 0.5844 +37894TIP3 OH225288 10.470 7.913 22.705 -0.1299 0.6756 -0.2289 +37894TIP3 H125289 10.410 7.968 22.653 -0.3469 2.1373 1.4478 +37894TIP3 H225290 10.476 7.959 22.789 1.2346 -0.9007 0.5766 +37895TIP3 OH225291 11.324 5.694 1.250 -0.2812 -0.4018 -0.1091 +37895TIP3 H125292 11.278 5.777 1.262 1.1193 0.3101 0.4662 +37895TIP3 H225293 11.326 5.681 1.155 1.2892 1.2980 -0.3615 +37896TIP3 OH225294 1.538 5.974 1.464 -0.4195 -0.0877 -0.1618 +37896TIP3 H125295 1.544 6.066 1.492 -3.1329 -0.2402 1.3295 +37896TIP3 H225296 1.514 5.979 1.372 1.7881 0.5964 -0.7540 +37897TIP3 OH225297 0.019 1.231 2.085 -0.6477 -0.4681 0.1806 +37897TIP3 H125298 -0.027 1.174 2.147 0.3060 -2.5873 -0.9702 +37897TIP3 H225299 0.016 1.185 2.002 1.2463 0.5620 -0.5349 +37898TIP3 OH225300 9.655 10.262 20.938 0.0219 0.2046 -0.4788 +37898TIP3 H125301 9.657 10.244 20.844 0.4374 -1.2342 -0.2197 +37898TIP3 H225302 9.660 10.176 20.980 2.9597 0.9263 0.8937 +37899TIP3 OH225303 0.113 0.418 21.330 0.3008 -0.1707 0.3489 +37899TIP3 H125304 0.122 0.352 21.399 -0.3288 1.4381 2.0474 +37899TIP3 H225305 0.021 0.443 21.331 0.1100 -0.5965 -1.6125 +37900TIP3 OH225306 10.683 9.528 4.421 -0.3487 0.0956 -0.2078 +37900TIP3 H125307 10.659 9.439 4.444 -2.6653 0.7774 0.2682 +37900TIP3 H225308 10.602 9.578 4.430 0.6052 2.0343 -1.6194 +37901TIP3 OH225309 5.378 9.046 23.338 -0.1627 -0.9658 -0.1850 +37901TIP3 H125310 5.455 8.999 23.368 -0.1999 -0.3623 0.9122 +37901TIP3 H225311 5.327 9.062 23.418 0.3060 1.7571 -0.3317 +37902TIP3 OH225312 11.480 9.746 0.836 0.3518 -0.7777 -0.0749 +37902TIP3 H125313 11.405 9.689 0.820 0.2668 -0.6323 -0.1928 +37902TIP3 H225314 11.544 9.689 0.879 -0.2570 -0.6123 1.0656 +37903TIP3 OH225315 7.130 6.576 22.995 -0.0072 -0.1718 -0.0876 +37903TIP3 H125316 7.136 6.606 22.904 -1.8166 2.0500 0.4311 +37903TIP3 H225317 7.185 6.637 23.044 1.7917 -1.9731 0.2699 +37904TIP3 OH225318 9.452 7.192 19.397 0.1033 -0.2417 -0.0806 +37904TIP3 H125319 9.441 7.278 19.439 0.3231 0.2592 -1.0233 +37904TIP3 H225320 9.363 7.165 19.375 0.1816 0.9561 -2.1096 +37905TIP3 OH225321 10.729 5.172 0.812 -0.0756 0.1952 -0.8199 +37905TIP3 H125322 10.809 5.204 0.771 1.5542 -1.6418 0.6940 +37905TIP3 H225323 10.691 5.248 0.854 1.1699 1.0239 -1.1425 +37906TIP3 OH225324 7.935 10.733 23.189 -0.2533 0.4566 -0.6646 +37906TIP3 H125325 7.867 10.707 23.127 -1.0285 2.5771 -0.7982 +37906TIP3 H225326 8.017 10.708 23.147 -0.8809 -0.5595 -1.3122 +37907TIP3 OH225327 0.215 5.608 21.155 0.0867 -0.8993 -0.2841 +37907TIP3 H125328 0.269 5.639 21.082 -1.2145 -0.7013 -1.2022 +37907TIP3 H225329 0.177 5.688 21.192 -0.7272 -1.1294 -0.5965 +37908TIP3 OH225330 3.097 2.356 19.721 0.8361 -0.3895 0.2047 +37908TIP3 H125331 3.103 2.285 19.657 -0.8849 -0.2486 -0.1839 +37908TIP3 H225332 3.031 2.415 19.685 2.2094 1.4389 0.5168 +37909TIP3 OH225333 6.143 4.823 2.150 -0.0420 -0.1398 -0.1802 +37909TIP3 H125334 6.099 4.861 2.074 -0.3174 2.3236 1.0792 +37909TIP3 H225335 6.108 4.873 2.225 3.5541 0.7654 1.0866 +37910TIP3 OH225336 1.473 6.433 21.961 -0.3720 0.0871 -0.3630 +37910TIP3 H125337 1.556 6.438 21.912 -0.4483 2.0123 -0.3820 +37910TIP3 H225338 1.499 6.406 22.049 0.1942 -0.0252 -0.5585 +37911TIP3 OH225339 7.604 5.430 4.173 -0.1437 -0.1437 0.2492 +37911TIP3 H125340 7.686 5.479 4.168 -0.7374 0.8604 0.0742 +37911TIP3 H225341 7.628 5.340 4.148 0.8772 0.1549 0.1222 +37912TIP3 OH225342 6.702 6.570 4.274 0.2746 -0.4190 0.7539 +37912TIP3 H125343 6.673 6.658 4.249 -0.2382 -0.6507 0.5300 +37912TIP3 H225344 6.732 6.580 4.365 -0.6451 -0.2012 1.0408 +37913TIP3 OH225345 4.367 8.424 21.817 -0.2087 0.1164 0.2958 +37913TIP3 H125346 4.316 8.446 21.739 -0.0154 -2.2385 -0.6060 +37913TIP3 H225347 4.305 8.380 21.875 -0.5763 2.6826 1.9728 +37914TIP3 OH225348 9.205 7.434 2.968 0.9582 0.1419 -0.0715 +37914TIP3 H125349 9.153 7.362 2.933 -0.1062 1.3172 -1.0345 +37914TIP3 H225350 9.278 7.392 3.014 0.2137 -1.5259 -0.3509 +37915TIP3 OH225351 3.100 2.586 18.541 -0.1539 -0.8581 -0.1905 +37915TIP3 H125352 3.110 2.546 18.627 0.1409 -0.4123 -0.0138 +37915TIP3 H225353 3.187 2.581 18.501 0.2059 0.7138 0.3291 +37916TIP3 OH225354 11.261 9.098 0.762 -0.2693 -0.4638 0.3065 +37916TIP3 H125355 11.327 9.145 0.813 0.1925 -0.2000 -0.5142 +37916TIP3 H225356 11.310 9.029 0.717 -0.6829 -0.7350 0.2656 +37917TIP3 OH225357 8.046 2.387 1.947 0.3991 0.1589 0.0559 +37917TIP3 H125358 8.082 2.315 1.894 0.5751 -0.2469 0.7212 +37917TIP3 H225359 8.085 2.466 1.910 1.4834 -0.2213 0.3536 +37918TIP3 OH225360 9.355 8.607 2.622 -0.1025 -0.3550 0.2225 +37918TIP3 H125361 9.346 8.688 2.671 -0.0724 0.0328 -0.4024 +37918TIP3 H225362 9.270 8.563 2.632 -0.3307 0.0455 0.0489 +37919TIP3 OH225363 6.547 5.203 20.399 0.1896 -0.2915 -0.0952 +37919TIP3 H125364 6.462 5.228 20.363 -0.6122 -1.5237 0.8364 +37919TIP3 H225365 6.602 5.188 20.323 0.2836 2.6737 -0.7087 +37920TIP3 OH225366 6.553 5.204 0.680 -0.1907 -0.4717 -0.5423 +37920TIP3 H125367 6.543 5.292 0.716 -0.8360 -0.7048 -0.1304 +37920TIP3 H225368 6.647 5.186 0.687 -0.2011 -0.2343 0.3873 +37921TIP3 OH225369 3.192 3.915 1.772 0.2010 -0.0887 0.4597 +37921TIP3 H125370 3.219 3.982 1.710 -0.5923 -0.5669 -0.4361 +37921TIP3 H225371 3.246 3.839 1.749 2.2198 0.6373 2.4765 +37922TIP3 OH225372 9.239 8.271 0.725 0.2019 -0.0109 -0.4290 +37922TIP3 H125373 9.239 8.363 0.751 1.9593 0.1489 -0.9041 +37922TIP3 H225374 9.177 8.267 0.652 -0.8105 0.5240 0.3560 +37923TIP3 OH225375 8.860 4.203 19.731 0.3668 -0.1256 0.3684 +37923TIP3 H125376 8.796 4.182 19.798 -0.6051 1.6374 0.0431 +37923TIP3 H225377 8.847 4.296 19.713 1.9510 -0.0947 -0.8414 +37924TIP3 OH225378 2.367 0.926 3.082 -0.1132 -0.7284 -0.1212 +37924TIP3 H125379 2.276 0.948 3.101 -0.4053 -0.6190 -1.5010 +37924TIP3 H225380 2.363 0.838 3.045 0.2882 -0.5931 -0.5066 +37925TIP3 OH225381 2.020 6.009 22.365 0.1739 -0.4044 0.2333 +37925TIP3 H125382 2.092 6.063 22.333 -1.3265 0.5397 -1.7463 +37925TIP3 H225383 1.944 6.037 22.314 -1.2794 -2.4556 1.1199 +37926TIP3 OH225384 4.807 7.700 21.644 0.4492 -0.1616 -0.4053 +37926TIP3 H125385 4.809 7.683 21.550 -1.1964 -1.1722 -0.3006 +37926TIP3 H225386 4.715 7.721 21.662 0.4124 -1.5314 1.2036 +37927TIP3 OH225387 5.896 9.468 2.873 -0.3326 0.6993 -0.2786 +37927TIP3 H125388 5.991 9.471 2.882 -0.4712 0.0602 1.9304 +37927TIP3 H225389 5.866 9.550 2.912 -0.6535 1.7544 -2.5981 +37928TIP3 OH225390 5.303 7.595 21.246 0.4912 -0.4829 -0.1937 +37928TIP3 H125391 5.232 7.584 21.309 -1.0127 -2.5044 -2.1080 +37928TIP3 H225392 5.296 7.686 21.217 0.8828 0.3350 2.0612 +37929TIP3 OH225393 5.451 5.349 0.524 0.0850 0.0063 -0.0388 +37929TIP3 H125394 5.514 5.282 0.551 1.6105 1.0931 -0.7449 +37929TIP3 H225395 5.466 5.422 0.584 -0.4888 0.2804 -0.2286 +37930TIP3 OH225396 1.380 7.315 0.066 0.4097 -0.3508 0.3022 +37930TIP3 H125397 1.325 7.238 0.052 2.0273 -1.4676 -0.2715 +37930TIP3 H225398 1.329 7.388 0.031 -0.2388 -1.5048 -1.2713 +37931TIP3 OH225399 7.718 1.418 2.150 0.2518 0.4096 0.3237 +37931TIP3 H125400 7.747 1.420 2.059 -0.4610 0.0999 0.0879 +37931TIP3 H225401 7.636 1.369 2.149 -0.1679 1.0597 1.0160 +37932TIP3 OH225402 1.139 8.291 3.747 0.0648 0.4169 0.2030 +37932TIP3 H125403 1.085 8.357 3.791 0.1967 0.8701 -0.3144 +37932TIP3 H225404 1.076 8.235 3.702 -0.0178 0.5408 0.1628 +37933TIP3 OH225405 5.249 3.079 0.430 0.2825 -0.1677 1.1516 +37933TIP3 H125406 5.179 3.112 0.373 2.2494 -0.2113 -1.5053 +37933TIP3 H225407 5.232 3.120 0.515 -0.2684 3.7680 -0.6044 +37934TIP3 OH225408 8.974 9.001 2.130 -0.1975 -0.6314 0.5863 +37934TIP3 H125409 8.886 9.008 2.168 -0.6754 -1.4204 -0.3168 +37934TIP3 H225410 9.002 8.911 2.151 0.6152 -0.2317 1.2920 +37935TIP3 OH225411 6.101 7.561 2.616 -0.2810 -0.2719 0.3981 +37935TIP3 H125412 6.097 7.592 2.707 -1.9760 0.4862 0.1099 +37935TIP3 H225413 6.057 7.476 2.619 2.2700 -1.6611 0.7638 +37936TIP3 OH225414 7.667 4.115 0.099 -0.1729 0.0783 -0.3123 +37936TIP3 H125415 7.748 4.096 0.052 -0.2443 1.7807 -1.1962 +37936TIP3 H225416 7.627 4.030 0.115 2.3394 -0.8970 1.1959 +37937TIP3 OH225417 7.339 1.811 23.432 -0.1657 0.1205 0.1132 +37937TIP3 H125418 7.380 1.817 23.518 0.3434 -1.2389 -0.0221 +37937TIP3 H225419 7.248 1.789 23.450 -0.3539 1.0115 0.3270 +37938TIP3 OH225420 5.248 4.169 1.086 0.2059 0.2112 -0.1501 +37938TIP3 H125421 5.176 4.178 1.024 -0.8300 0.9951 1.0981 +37938TIP3 H225422 5.256 4.075 1.102 -0.7892 0.1419 -0.0380 +37939TIP3 OH225423 4.102 8.691 21.230 0.5245 -0.0316 -0.3829 +37939TIP3 H125424 4.035 8.656 21.289 -0.0203 0.7282 -0.5483 +37939TIP3 H225425 4.120 8.620 21.169 1.1310 -0.8603 0.7039 +37940TIP3 OH225426 0.300 9.969 2.119 0.5263 0.1239 0.1561 +37940TIP3 H125427 0.282 10.059 2.089 -0.8073 0.6998 2.4742 +37940TIP3 H225428 0.246 9.914 2.062 -1.7543 1.1583 1.2038 +37941TIP3 OH225429 10.349 11.005 20.728 0.0508 0.5126 0.3998 +37941TIP3 H125430 10.327 11.009 20.821 -1.2537 1.0005 0.0984 +37941TIP3 H225431 10.430 11.054 20.720 0.2314 0.3767 1.2961 +37942TIP3 OH225432 6.847 6.540 2.960 -0.4548 0.5636 0.5240 +37942TIP3 H125433 6.917 6.498 3.011 -1.2397 -1.5331 -0.0028 +37942TIP3 H225434 6.807 6.467 2.912 -2.6370 1.7954 0.3780 +37943TIP3 OH225435 7.597 5.715 21.611 0.3746 -0.6414 -0.5781 +37943TIP3 H125436 7.585 5.676 21.698 3.3123 0.8131 0.6173 +37943TIP3 H225437 7.595 5.640 21.551 -0.8482 -1.7837 0.8066 +37944TIP3 OH225438 11.037 11.400 22.513 0.3447 0.2232 0.2290 +37944TIP3 H125439 10.966 11.385 22.450 0.7177 -0.1253 -0.1202 +37944TIP3 H225440 11.023 11.333 22.580 0.9925 -0.5798 -0.4233 +37945TIP3 OH225441 0.522 4.333 2.736 0.2776 0.1916 -0.4005 +37945TIP3 H125442 0.549 4.242 2.725 1.4374 0.6237 -1.3190 +37945TIP3 H225443 0.602 4.383 2.725 0.6604 1.1784 4.6458 +37946TIP3 OH225444 3.628 7.163 20.007 0.7437 0.1091 0.2454 +37946TIP3 H125445 3.723 7.152 20.004 1.0090 2.2789 -2.3202 +37946TIP3 H225446 3.594 7.077 19.981 1.9702 -0.5773 0.7898 +37947TIP3 OH225447 0.034 10.904 21.869 0.0105 0.5524 0.0915 +37947TIP3 H125448 0.106 10.967 21.877 -0.0086 0.5835 0.0180 +37947TIP3 H225449 -0.039 10.945 21.915 0.2204 0.2477 0.7085 +37948TIP3 OH225450 5.155 8.046 19.994 -0.2470 0.0931 -0.0794 +37948TIP3 H125451 5.201 7.962 19.992 0.7510 0.6053 0.4809 +37948TIP3 H225452 5.138 8.061 20.087 -2.1504 -0.3792 -0.3068 +37949TIP3 OH225453 2.344 9.994 2.043 0.6421 0.1641 0.1780 +37949TIP3 H125454 2.409 10.057 2.013 -1.4848 2.3809 -0.0545 +37949TIP3 H225455 2.283 9.986 1.970 -0.1465 -0.7313 0.9106 +37950TIP3 OH225456 6.453 8.615 4.040 -0.2247 0.1030 0.6533 +37950TIP3 H125457 6.540 8.641 4.009 -0.3042 0.9022 1.0657 +37950TIP3 H225458 6.393 8.644 3.972 -0.2598 0.5000 0.8498 +37951TIP3 OH225459 6.970 8.329 1.979 0.3326 0.2674 0.0648 +37951TIP3 H125460 6.899 8.393 1.978 -1.1244 -1.2788 -0.0996 +37951TIP3 H225461 7.013 8.343 2.063 -0.5018 0.8930 0.4103 +37952TIP3 OH225462 3.124 6.215 20.037 0.5944 0.1028 -0.2595 +37952TIP3 H125463 3.140 6.261 20.119 0.5162 -1.3235 0.5971 +37952TIP3 H225464 3.211 6.196 20.002 0.7073 -1.2165 0.6511 +37953TIP3 OH225465 4.185 5.832 21.176 0.1372 -0.0077 0.2536 +37953TIP3 H125466 4.093 5.856 21.163 0.0832 -0.8125 -1.1220 +37953TIP3 H225467 4.232 5.915 21.177 -0.3994 0.3441 -1.0562 +37954TIP3 OH225468 8.288 6.308 0.112 0.4384 -0.2286 -0.6569 +37954TIP3 H125469 8.271 6.266 0.196 1.0452 1.8915 0.6044 +37954TIP3 H225470 8.202 6.314 0.070 -0.1686 0.2540 0.6153 +37955TIP3 OH225471 9.281 0.397 0.521 -0.4069 -0.8926 0.0106 +37955TIP3 H125472 9.373 0.412 0.499 -0.6023 2.1702 0.8276 +37955TIP3 H225473 9.254 0.477 0.565 -2.8430 -2.6584 1.9702 +37956TIP3 OH225474 3.456 5.963 3.018 0.1474 0.2220 -0.1647 +37956TIP3 H125475 3.540 5.917 3.024 -0.1570 -0.6904 -2.0694 +37956TIP3 H225476 3.409 5.918 2.947 -1.2030 1.8782 -0.3887 +37957TIP3 OH225477 2.152 6.514 3.798 0.3840 0.0265 -0.1881 +37957TIP3 H125478 2.132 6.602 3.829 -3.3800 -0.8249 0.2549 +37957TIP3 H225479 2.167 6.524 3.704 -0.0897 1.1353 -0.1574 +37958TIP3 OH225480 1.803 4.476 0.854 -0.1626 0.0474 0.0060 +37958TIP3 H125481 1.812 4.385 0.825 2.5516 -0.0523 0.8377 +37958TIP3 H225482 1.793 4.470 0.949 2.2026 0.5992 0.3523 +37959TIP3 OH225483 9.010 9.521 22.564 0.0685 0.5837 -0.0197 +37959TIP3 H125484 8.991 9.429 22.579 0.6961 0.5105 0.3554 +37959TIP3 H225485 8.983 9.565 22.645 1.4530 0.4743 0.5322 +37960TIP3 OH225486 3.433 9.952 3.531 0.7214 -0.4073 0.2039 +37960TIP3 H125487 3.388 9.876 3.567 -0.0549 -0.2742 -0.4627 +37960TIP3 H225488 3.453 10.006 3.607 -0.7340 -0.2124 0.4794 +37961TIP3 OH225489 0.459 0.534 3.725 0.6568 0.1279 0.3799 +37961TIP3 H125490 0.520 0.465 3.751 0.8130 0.9095 2.2364 +37961TIP3 H225491 0.404 0.548 3.802 -0.7542 0.6414 -0.6739 +37962TIP3 OH225492 4.256 7.878 3.815 -0.4883 0.3592 0.8626 +37962TIP3 H125493 4.254 7.847 3.725 -1.2746 0.9357 0.6747 +37962TIP3 H225494 4.324 7.945 3.816 -0.7601 0.6414 0.5953 +37963TIP3 OH225495 2.105 6.804 0.512 -0.0160 -0.2352 0.0421 +37963TIP3 H125496 2.178 6.830 0.456 0.4552 0.0296 0.7611 +37963TIP3 H225497 2.043 6.761 0.453 -0.8399 2.4899 -1.2314 +37964TIP3 OH225498 8.584 4.232 3.918 -0.0377 -0.0190 0.0196 +37964TIP3 H125499 8.615 4.187 3.997 -1.7804 0.1811 0.8590 +37964TIP3 H225500 8.560 4.320 3.948 -2.2835 -0.4480 -0.3233 +37965TIP3 OH225501 5.490 7.431 21.112 -0.3941 0.5477 0.4433 +37965TIP3 H125502 5.426 7.482 21.163 -0.6735 -1.4207 2.1996 +37965TIP3 H225503 5.575 7.455 21.149 -0.3947 0.7896 0.2890 +37966TIP3 OH225504 8.129 2.851 4.124 -0.2118 -0.0704 -0.8013 +37966TIP3 H125505 8.069 2.891 4.187 -0.8321 -1.8151 -0.2281 +37966TIP3 H225506 8.211 2.842 4.172 0.5737 2.3020 -1.5799 +37967TIP3 OH225507 9.300 4.423 2.002 -0.1974 0.5477 -0.1382 +37967TIP3 H125508 9.318 4.330 1.990 -0.0650 0.6997 -1.1683 +37967TIP3 H225509 9.268 4.453 1.917 2.3404 2.0377 -0.6765 +37968TIP3 OH225510 3.025 9.693 22.500 -0.1376 -0.0923 0.3726 +37968TIP3 H125511 3.089 9.628 22.472 -0.2838 -0.3419 0.6143 +37968TIP3 H225512 2.945 9.643 22.515 0.0103 -0.0166 1.5131 +37969TIP3 OH225513 2.463 11.555 1.561 -0.0671 0.3411 -0.0265 +37969TIP3 H125514 2.405 11.539 1.486 1.8814 -0.7300 -1.3825 +37969TIP3 H225515 2.445 11.483 1.622 -0.2642 0.0974 -0.3727 +37970TIP3 OH225516 6.744 7.048 1.415 0.8650 0.1405 0.4124 +37970TIP3 H125517 6.675 7.053 1.348 -0.8573 1.4971 2.1757 +37970TIP3 H225518 6.758 6.954 1.427 -1.0464 -0.1890 0.3429 +37971TIP3 OH225519 2.901 8.746 1.160 -0.0463 0.2941 -0.3491 +37971TIP3 H125520 2.841 8.695 1.214 -2.1925 -0.1685 -2.9461 +37971TIP3 H225521 2.951 8.798 1.222 -1.7041 -0.8242 2.0870 +37972TIP3 OH225522 8.819 5.287 22.594 0.1222 0.2228 0.7489 +37972TIP3 H125523 8.895 5.231 22.578 0.7437 1.2872 -0.1632 +37972TIP3 H225524 8.852 5.355 22.653 -0.0110 0.9150 0.0291 +37973TIP3 OH225525 11.563 7.707 21.008 -0.2121 -0.2504 -0.2414 +37973TIP3 H125526 11.606 7.629 21.043 -0.2621 -0.2580 -0.1959 +37973TIP3 H225527 11.601 7.718 20.921 1.7642 1.2196 0.7436 +37974TIP3 OH225528 11.393 2.579 20.587 0.4810 0.4289 0.4365 +37974TIP3 H125529 11.360 2.532 20.664 0.7581 -0.4544 0.0289 +37974TIP3 H225530 11.447 2.649 20.623 2.9522 -1.6675 1.0724 +37975TIP3 OH225531 5.769 1.911 22.385 -0.1970 -0.1815 0.0355 +37975TIP3 H125532 5.799 1.933 22.297 2.1177 -2.2432 0.2081 +37975TIP3 H225533 5.749 1.818 22.381 0.4811 -0.4416 1.7840 +37976TIP3 OH225534 4.403 8.730 19.710 -0.5271 -0.3102 0.9279 +37976TIP3 H125535 4.375 8.663 19.647 0.8293 -0.6065 0.6073 +37976TIP3 H225536 4.391 8.813 19.664 2.2095 -0.6116 -0.5032 +37977TIP3 OH225537 6.487 5.439 2.375 -0.6454 -0.2120 -0.3738 +37977TIP3 H125538 6.507 5.525 2.337 0.0312 -1.0972 -2.1404 +37977TIP3 H225539 6.433 5.459 2.451 0.1837 1.8218 -0.2449 +37978TIP3 OH225540 7.700 7.087 20.063 -0.5416 -0.4567 -0.0663 +37978TIP3 H125541 7.778 7.091 20.008 0.2597 -0.2198 1.0781 +37978TIP3 H225542 7.710 7.158 20.126 -1.2451 -0.9834 0.6628 +37979TIP3 OH225543 10.972 7.325 2.970 -0.0245 0.3283 0.1549 +37979TIP3 H125544 10.912 7.293 2.902 -1.4764 0.2245 1.4232 +37979TIP3 H225545 11.045 7.263 2.968 -1.2495 -1.1834 0.3657 +37980TIP3 OH225546 2.224 7.058 1.570 -0.0448 0.1427 0.3433 +37980TIP3 H125547 2.264 6.971 1.570 0.4889 0.3607 -0.9410 +37980TIP3 H225548 2.137 7.044 1.534 0.2574 0.2089 -0.4398 +37981TIP3 OH225549 3.016 10.319 1.009 0.0420 0.1541 0.2082 +37981TIP3 H125550 2.989 10.363 0.929 0.7464 1.7739 0.8265 +37981TIP3 H225551 3.111 10.329 1.012 0.5067 -2.9164 -0.4534 +37982TIP3 OH225552 5.980 9.307 18.178 0.9393 0.3999 -0.0111 +37982TIP3 H125553 6.060 9.313 18.126 0.2030 0.9103 -1.1435 +37982TIP3 H225554 6.000 9.243 18.246 1.8588 -0.5321 -1.1091 +37983TIP3 OH225555 0.859 1.429 21.502 -0.1065 -0.5394 -0.2435 +37983TIP3 H125556 0.850 1.493 21.431 -0.8567 0.1081 0.4119 +37983TIP3 H225557 0.886 1.348 21.459 -2.0791 -0.6108 -1.4729 +37984TIP3 OH225558 9.531 2.477 3.153 -0.3687 -0.2060 -0.1992 +37984TIP3 H125559 9.585 2.411 3.195 -2.4005 -0.8060 1.6713 +37984TIP3 H225560 9.514 2.442 3.065 2.0973 -0.0240 -0.8068 +37985TIP3 OH225561 3.615 1.839 2.670 0.2092 -0.5346 -0.5645 +37985TIP3 H125562 3.689 1.816 2.613 -0.5893 1.0707 -2.3613 +37985TIP3 H225563 3.540 1.845 2.612 -0.8435 0.3166 0.8110 +37986TIP3 OH225564 7.269 4.411 3.138 0.2176 -0.1691 -0.7807 +37986TIP3 H125565 7.317 4.330 3.152 -0.0882 -0.1485 0.5690 +37986TIP3 H225566 7.301 4.444 3.054 1.3846 -0.9538 -0.6703 +37987TIP3 OH225567 3.445 3.627 22.899 0.0167 -0.2919 -0.5366 +37987TIP3 H125568 3.390 3.584 22.833 1.6922 -1.7454 -1.0687 +37987TIP3 H225569 3.503 3.684 22.848 -1.2349 1.6257 0.0575 +37988TIP3 OH225570 0.154 3.632 1.617 0.2999 0.3342 -0.0903 +37988TIP3 H125571 0.244 3.644 1.587 -0.1044 1.9300 -0.7898 +37988TIP3 H225572 0.158 3.646 1.711 1.1802 -2.2957 0.3526 +37989TIP3 OH225573 0.873 10.430 1.175 -0.1352 0.1038 0.0205 +37989TIP3 H125574 0.895 10.354 1.121 -2.0091 0.4510 -1.3110 +37989TIP3 H225575 0.911 10.505 1.128 2.6151 0.0093 1.8524 +37990TIP3 OH225576 7.262 6.305 23.002 -0.0543 -0.3438 -0.2026 +37990TIP3 H125577 7.241 6.248 23.077 0.8361 0.3634 0.6202 +37990TIP3 H225578 7.211 6.385 23.017 1.4887 0.5326 0.6757 +37991TIP3 OH225579 1.658 10.137 22.558 0.2424 0.3919 0.4319 +37991TIP3 H125580 1.630 10.227 22.576 -1.7495 0.2266 -1.3332 +37991TIP3 H225581 1.751 10.145 22.535 -0.2986 2.3459 -1.4781 +37992TIP3 OH225582 3.150 10.616 22.730 0.2347 -0.1838 -0.4986 +37992TIP3 H125583 3.214 10.556 22.769 -0.8513 0.1784 2.0424 +37992TIP3 H225584 3.168 10.701 22.772 -0.9150 0.2863 -0.9154 +37993TIP3 OH225585 10.755 9.209 21.222 -0.0662 0.2666 0.2311 +37993TIP3 H125586 10.815 9.158 21.168 -1.3623 0.7439 -1.7846 +37993TIP3 H225587 10.704 9.261 21.159 -1.5168 1.0419 1.9428 +37994TIP3 OH225588 1.933 2.859 22.355 -0.0770 0.0547 0.2910 +37994TIP3 H125589 1.861 2.894 22.303 0.4644 0.9672 0.1396 +37994TIP3 H225590 1.890 2.809 22.424 -0.8966 1.2163 0.6571 +37995TIP3 OH225591 5.503 10.674 23.485 -0.2502 0.4592 0.4320 +37995TIP3 H125592 5.597 10.693 23.477 -0.1217 -0.5021 -0.7379 +37995TIP3 H225593 5.499 10.598 23.543 -0.2933 0.4635 0.4334 +37996TIP3 OH225594 4.038 9.920 20.475 0.2499 0.0207 -0.4353 +37996TIP3 H125595 4.029 9.927 20.380 0.5948 0.6304 -0.4247 +37996TIP3 H225596 4.007 10.004 20.508 0.8001 0.0765 -0.0530 +37997TIP3 OH225597 11.698 1.224 0.039 0.5442 0.0187 -0.1462 +37997TIP3 H125598 11.683 1.177 -0.043 -1.3531 -1.2613 0.8381 +37997TIP3 H225599 11.623 1.283 0.047 0.0800 -0.6995 1.1615 +37998TIP3 OH225600 10.634 6.745 22.851 -0.4013 0.0379 0.5574 +37998TIP3 H125601 10.605 6.835 22.843 -1.6503 -0.4421 -0.8850 +37998TIP3 H225602 10.567 6.702 22.903 -1.5052 -0.7029 -1.3628 +37999TIP3 OH225603 6.279 11.013 2.796 0.5903 -0.1299 -0.3633 +37999TIP3 H125604 6.267 11.083 2.860 -2.1810 0.0916 -1.0172 +37999TIP3 H225605 6.292 10.934 2.850 2.3133 0.6043 0.3791 +38000TIP3 OH225606 7.082 8.113 2.637 0.8235 -0.0723 -0.2602 +38000TIP3 H125607 7.021 8.108 2.564 -0.5816 0.6504 0.8213 +38000TIP3 H225608 7.163 8.075 2.603 -0.5920 -2.2976 -1.3306 +38001TIP3 OH225609 10.308 10.526 3.445 -0.1517 0.6241 0.5750 +38001TIP3 H125610 10.270 10.490 3.365 -0.1599 -1.0721 1.3025 +38001TIP3 H225611 10.313 10.451 3.505 1.0408 1.5752 1.7201 +38002TIP3 OH225612 6.985 2.014 23.234 -0.2332 0.8162 -0.4294 +38002TIP3 H125613 7.045 2.040 23.304 -0.9879 -0.5582 0.7991 +38002TIP3 H225614 7.041 2.005 23.157 1.1461 -0.2928 0.6359 +38003TIP3 OH225615 7.124 10.103 21.549 0.4199 -0.2394 0.2881 +38003TIP3 H125616 7.042 10.116 21.502 0.0456 -0.2100 0.9457 +38003TIP3 H225617 7.137 10.183 21.599 0.2423 -0.7070 1.0988 +38004TIP3 OH225618 9.962 10.602 1.604 -0.2362 -0.1992 -0.1180 +38004TIP3 H125619 9.983 10.515 1.570 1.5054 0.7290 -1.6340 +38004TIP3 H225620 10.019 10.661 1.555 -1.7676 1.8801 0.4554 +38005TIP3 OH225621 4.246 6.331 23.412 -0.3244 0.3654 -0.0401 +38005TIP3 H125622 4.187 6.406 23.404 0.2319 0.7759 -0.3119 +38005TIP3 H225623 4.281 6.338 23.501 -2.2108 -1.0263 0.8867 +38006TIP3 OH225624 1.239 2.901 0.603 -0.3043 0.2136 -0.3715 +38006TIP3 H125625 1.161 2.846 0.606 -1.2168 1.4671 0.4833 +38006TIP3 H225626 1.250 2.931 0.694 0.5698 0.8635 -0.6761 +38007TIP3 OH225627 3.694 0.091 3.165 -0.2479 -0.4777 0.1855 +38007TIP3 H125628 3.765 0.088 3.229 -0.6280 1.0192 0.7358 +38007TIP3 H225629 3.615 0.106 3.218 -0.3906 2.3731 -0.6436 +38008TIP3 OH225630 2.142 11.540 22.135 -0.3024 -0.6528 0.0561 +38008TIP3 H125631 2.128 11.626 22.174 0.3794 0.2283 -1.5399 +38008TIP3 H225632 2.071 11.531 22.071 0.1853 -0.8325 -0.4722 +38009TIP3 OH225633 4.965 4.433 22.707 -0.4222 0.3913 0.2864 +38009TIP3 H125634 4.968 4.494 22.780 -1.3470 0.5795 0.1709 +38009TIP3 H225635 4.931 4.484 22.634 0.2864 0.1465 -0.2316 +38010TIP3 OH225636 5.536 1.094 2.067 -0.4235 -0.3034 -0.2278 +38010TIP3 H125637 5.467 1.156 2.043 0.8117 1.5054 0.6479 +38010TIP3 H225638 5.566 1.058 1.983 -0.3275 1.2522 -0.9005 +38011TIP3 OH225639 1.335 11.605 3.167 -0.3037 0.0944 -0.2432 +38011TIP3 H125640 1.310 11.694 3.194 -0.1884 -0.0046 0.2071 +38011TIP3 H225641 1.416 11.616 3.118 0.6276 0.0928 1.2242 +38012TIP3 OH225642 6.272 3.207 0.980 -0.0918 0.5881 -0.5097 +38012TIP3 H125643 6.322 3.288 0.979 0.9444 -0.0251 -1.4573 +38012TIP3 H225644 6.324 3.147 1.034 -1.4005 0.8482 1.1145 +38013TIP3 OH225645 2.815 4.920 21.345 0.3312 -0.3071 0.1124 +38013TIP3 H125646 2.796 4.937 21.437 0.2938 -3.7179 0.8779 +38013TIP3 H225647 2.900 4.961 21.330 -0.2171 1.3522 1.2798 +38014TIP3 OH225648 11.470 3.476 21.800 0.1127 -0.1894 0.4672 +38014TIP3 H125649 11.416 3.527 21.741 0.2411 0.1212 0.6184 +38014TIP3 H225650 11.409 3.416 21.843 -0.0236 -0.2128 0.2404 +38015TIP3 OH225651 10.219 3.569 20.042 0.2129 -0.4266 0.1799 +38015TIP3 H125652 10.153 3.499 20.037 -0.6902 0.4290 -0.2742 +38015TIP3 H225653 10.280 3.549 19.972 -0.1653 -0.6410 -0.0951 +38016TIP3 OH225654 4.619 2.774 0.330 0.4706 -0.0269 -0.6118 +38016TIP3 H125655 4.692 2.718 0.301 1.3949 0.7945 0.0558 +38016TIP3 H225656 4.587 2.733 0.410 1.4755 0.6437 0.1541 +38017TIP3 OH225657 8.322 10.646 20.446 -0.3465 0.2263 -0.8047 +38017TIP3 H125658 8.279 10.711 20.391 -1.4334 -0.5800 -0.9298 +38017TIP3 H225659 8.365 10.698 20.514 -0.3772 1.1306 -1.4576 +38018TIP3 OH225660 1.623 3.293 23.203 0.0478 -0.3171 -0.8412 +38018TIP3 H125661 1.610 3.387 23.199 0.5112 -0.2680 -1.4094 +38018TIP3 H225662 1.709 3.282 23.243 -0.5313 -0.5422 0.3658 +38019TIP3 OH225663 5.332 4.350 22.438 -0.5961 -0.1310 -0.2484 +38019TIP3 H125664 5.301 4.402 22.364 0.3036 -0.8669 -1.1742 +38019TIP3 H225665 5.368 4.414 22.499 0.9450 0.3424 -1.5844 +38020TIP3 OH225666 0.721 11.027 1.317 -0.5063 0.0623 0.0733 +38020TIP3 H125667 0.664 10.951 1.305 1.5581 -1.3252 -1.6041 +38020TIP3 H225668 0.764 11.039 1.233 -0.5909 3.0219 0.3508 +38021TIP3 OH225669 10.994 11.625 22.221 -0.3091 -0.3092 0.4612 +38021TIP3 H125670 11.031 11.665 22.300 0.8336 1.1267 -0.7431 +38021TIP3 H225671 11.061 11.564 22.190 -0.2263 0.0316 -0.0495 +38022TIP3 OH225672 5.631 9.999 1.573 0.4358 0.5478 -0.2031 +38022TIP3 H125673 5.558 10.057 1.551 0.4524 0.6453 -0.0068 +38022TIP3 H225674 5.605 9.959 1.657 -0.1838 -0.7412 -0.9754 +38023TIP3 OH225675 3.146 10.782 21.924 0.1907 0.2096 0.0807 +38023TIP3 H125676 3.060 10.747 21.901 -0.0127 1.4802 -1.2702 +38023TIP3 H225677 3.137 10.877 21.914 1.6150 0.4053 0.3640 +38024TIP3 OH225678 7.265 11.250 21.391 -0.0158 -0.0254 0.2321 +38024TIP3 H125679 7.253 11.186 21.321 0.7783 -0.4075 0.4351 +38024TIP3 H225680 7.217 11.214 21.465 -1.1282 0.5364 -0.1985 +38025TIP3 OH225681 0.066 8.424 3.935 -0.2008 -0.2672 0.8161 +38025TIP3 H125682 0.101 8.367 4.003 0.8419 -0.9868 -0.2866 +38025TIP3 H225683 0.087 8.380 3.853 -2.5705 -0.1053 0.0187 +38026TIP3 OH225684 7.037 11.612 2.176 -0.2583 0.0167 -0.5237 +38026TIP3 H125685 7.130 11.629 2.190 -0.3691 1.0283 -0.9962 +38026TIP3 H225686 6.996 11.636 2.259 -0.0519 -0.9491 -0.1232 +38027TIP3 OH225687 8.040 2.990 19.694 0.7838 -0.4215 -0.5263 +38027TIP3 H125688 8.108 3.017 19.755 0.1543 -1.4668 0.6994 +38027TIP3 H225689 8.076 2.914 19.649 0.0335 -1.7530 1.0133 +38028TIP3 OH225690 0.777 9.918 3.456 -0.5213 -0.3984 0.0061 +38028TIP3 H125691 0.686 9.916 3.428 -1.3654 0.4212 2.4986 +38028TIP3 H225692 0.780 9.864 3.535 1.0595 -0.0448 0.2394 +38029TIP3 OH225693 6.973 2.788 2.683 0.0394 0.0242 -0.0805 +38029TIP3 H125694 7.041 2.847 2.716 -1.5944 1.5610 0.6909 +38029TIP3 H225695 7.020 2.730 2.622 1.9476 1.2824 0.0871 +38030TIP3 OH225696 0.186 8.666 22.995 0.4209 -0.0099 0.0659 +38030TIP3 H125697 0.140 8.749 22.987 1.4246 0.5818 0.3363 +38030TIP3 H225698 0.256 8.671 22.930 0.7886 -0.4414 0.4206 +38031TIP3 OH225699 1.083 1.878 21.455 -0.0494 0.0592 -0.6821 +38031TIP3 H125700 1.068 1.796 21.503 0.4034 -0.6621 -1.7343 +38031TIP3 H225701 1.014 1.937 21.486 1.0671 0.1460 1.9271 +38032TIP3 OH225702 3.604 10.777 0.149 0.0154 0.7747 0.7528 +38032TIP3 H125703 3.514 10.774 0.118 0.4999 -1.6182 -0.6616 +38032TIP3 H225704 3.638 10.861 0.116 -0.5439 -0.0659 -2.2805 +38033TIP3 OH225705 6.064 5.683 4.588 0.8895 0.0174 0.3487 +38033TIP3 H125706 6.029 5.754 4.534 -2.3545 -0.8016 1.1595 +38033TIP3 H225707 6.102 5.621 4.525 -0.5426 0.2616 -0.7973 +38034TIP3 OH225708 6.842 3.107 3.060 -0.0455 0.6755 0.3507 +38034TIP3 H125709 6.887 3.128 2.978 -0.9468 -1.3036 -0.7150 +38034TIP3 H225710 6.753 3.084 3.033 -0.2644 -0.3531 1.8499 +38035TIP3 OH225711 8.024 8.904 0.468 -0.6821 0.5509 -0.1387 +38035TIP3 H125712 7.948 8.930 0.520 -0.1575 1.3032 0.2738 +38035TIP3 H225713 8.045 8.982 0.416 -2.1324 -0.6312 -2.6959 +38036TIP3 OH225714 5.007 7.742 20.259 0.1693 -0.3843 0.5054 +38036TIP3 H125715 5.034 7.670 20.202 0.9320 -0.4910 0.9928 +38036TIP3 H225716 5.062 7.733 20.337 0.9876 1.3306 0.1718 +38037TIP3 OH225717 7.955 2.514 1.635 0.0848 -0.7993 -0.5619 +38037TIP3 H125718 7.941 2.563 1.716 2.1507 -0.5738 -0.3025 +38037TIP3 H225719 8.033 2.553 1.596 0.6896 -2.6621 -1.3087 +38038TIP3 OH225720 6.922 5.267 20.138 0.0202 -0.5517 0.1978 +38038TIP3 H125721 6.973 5.247 20.059 -0.5474 -2.1954 0.2173 +38038TIP3 H225722 6.941 5.196 20.198 0.3786 0.6440 1.5523 +38039TIP3 OH225723 4.235 4.721 0.088 -0.0784 -0.1947 -0.0920 +38039TIP3 H125724 4.308 4.737 0.027 -0.3853 -1.0190 -0.6909 +38039TIP3 H225725 4.269 4.750 0.173 0.3354 1.0472 -0.6465 +38040TIP3 OH225726 8.901 4.509 2.256 -0.1034 -0.3004 0.1968 +38040TIP3 H125727 8.897 4.594 2.299 0.6123 0.8204 -1.8633 +38040TIP3 H225728 8.968 4.461 2.305 -0.7976 0.1305 1.6312 +38041TIP3 OH225729 1.365 9.335 20.104 -0.0126 0.0385 0.1925 +38041TIP3 H125730 1.392 9.250 20.139 0.1302 -0.2815 -0.6678 +38041TIP3 H225731 1.437 9.362 20.047 0.2369 1.0582 0.9533 +38042TIP3 OH225732 2.188 1.158 0.322 -0.5499 0.6334 0.5217 +38042TIP3 H125733 2.101 1.122 0.335 0.1670 -0.7118 1.9481 +38042TIP3 H225734 2.236 1.090 0.275 0.2736 0.4818 1.5284 +38043TIP3 OH225735 3.187 8.166 1.119 -0.2615 -0.0218 -0.1839 +38043TIP3 H125736 3.118 8.206 1.172 1.5182 2.1818 0.6001 +38043TIP3 H225737 3.234 8.110 1.181 0.6136 1.0171 0.1072 +38044TIP3 OH225738 6.631 0.764 22.028 0.0386 -0.0490 -0.3021 +38044TIP3 H125739 6.580 0.802 22.100 -1.0457 -0.4443 -0.8398 +38044TIP3 H225740 6.608 0.671 22.029 1.7338 -0.4820 0.2278 +38045TIP3 OH225741 8.570 3.233 21.546 0.1228 0.2699 0.1790 +38045TIP3 H125742 8.544 3.246 21.638 1.2133 -0.8225 0.6691 +38045TIP3 H225743 8.498 3.184 21.508 -0.4158 0.8735 0.4004 +38046TIP3 OH225744 2.004 5.974 0.511 -0.1610 -0.4093 0.4375 +38046TIP3 H125745 1.935 6.023 0.555 0.6509 0.9231 0.2853 +38046TIP3 H225746 1.969 5.957 0.424 0.2594 1.6830 -0.2080 +38047TIP3 OH225747 3.323 8.461 0.967 0.0722 0.2647 0.7248 +38047TIP3 H125748 3.242 8.511 0.957 -1.2231 -1.7469 0.4958 +38047TIP3 H225749 3.347 8.473 1.059 -1.2189 -0.0915 1.1365 +38048TIP3 OH225750 10.853 0.498 2.312 -0.3103 -0.4381 0.1035 +38048TIP3 H125751 10.927 0.545 2.276 0.9292 -1.3749 1.3232 +38048TIP3 H225752 10.856 0.515 2.406 -2.6396 0.8295 0.0302 +38049TIP3 OH225753 7.844 3.300 3.480 -0.0132 -0.0511 0.6994 +38049TIP3 H125754 7.917 3.237 3.473 -0.0768 -0.3310 2.2325 +38049TIP3 H225755 7.805 3.281 3.565 -2.9026 -0.9682 -0.7175 +38050TIP3 OH225756 1.083 3.323 3.217 -0.1137 -0.0129 0.0660 +38050TIP3 H125757 1.175 3.315 3.243 0.4246 -0.9517 -1.9001 +38050TIP3 H225758 1.068 3.417 3.211 1.2120 0.1800 -0.9992 +38051TIP3 OH225759 8.447 7.314 22.815 -0.4390 -0.3079 0.3667 +38051TIP3 H125760 8.358 7.284 22.797 -1.2199 1.8962 0.2237 +38051TIP3 H225761 8.494 7.300 22.733 -1.5895 1.5143 -0.6616 +38052TIP3 OH225762 7.846 7.273 2.416 0.0807 0.5543 0.7405 +38052TIP3 H125763 7.870 7.210 2.483 -1.6429 -0.6108 0.3355 +38052TIP3 H225764 7.925 7.284 2.364 0.2020 -2.1089 0.2111 +38053TIP3 OH225765 7.824 8.357 0.819 -0.2753 -0.3093 0.0092 +38053TIP3 H125766 7.801 8.450 0.813 0.8648 0.0435 0.7325 +38053TIP3 H225767 7.904 8.348 0.767 0.4488 -0.5624 1.1281 +38054TIP3 OH225768 5.888 10.056 2.885 0.5435 0.3593 -0.3721 +38054TIP3 H125769 5.982 10.058 2.866 0.6242 -0.6268 -0.1270 +38054TIP3 H225770 5.848 10.102 2.812 1.0295 -1.3322 -1.7507 +38055TIP3 OH225771 2.741 8.533 1.676 0.3692 0.0393 0.2561 +38055TIP3 H125772 2.649 8.508 1.665 0.2260 0.0374 1.3670 +38055TIP3 H225773 2.738 8.623 1.708 0.7316 -0.2041 0.9880 +38056TIP3 OH225774 0.185 6.836 20.348 0.2489 -0.4314 -0.5705 +38056TIP3 H125775 0.132 6.841 20.428 -1.4957 0.7405 -1.7188 +38056TIP3 H225776 0.130 6.789 20.286 -0.0993 1.9924 -2.2249 +38057TIP3 OH225777 4.268 0.083 0.334 0.1563 -0.2622 0.3263 +38057TIP3 H125778 4.351 0.036 0.343 0.8980 0.9608 0.1004 +38057TIP3 H225779 4.260 0.135 0.413 0.0390 0.2944 -0.0434 +38058TIP3 OH225780 5.095 8.537 2.467 -0.6523 -0.1363 0.8806 +38058TIP3 H125781 5.072 8.568 2.379 -0.0064 -1.4647 0.2200 +38058TIP3 H225782 5.027 8.473 2.487 -1.3982 0.8980 1.8216 +38059TIP3 OH225783 6.833 1.169 3.469 0.4456 0.1807 -0.0620 +38059TIP3 H125784 6.863 1.246 3.518 -0.4563 -0.3418 1.3439 +38059TIP3 H225785 6.780 1.205 3.398 -1.2711 0.8456 1.4849 +38060TIP3 OH225786 2.414 0.946 1.420 0.2412 -0.0915 -0.1473 +38060TIP3 H125787 2.415 1.035 1.385 0.5293 0.2734 0.7666 +38060TIP3 H225788 2.415 0.890 1.342 1.2687 0.6909 -0.7291 +38061TIP3 OH225789 2.120 9.007 1.797 0.0485 -0.1515 -0.6025 +38061TIP3 H125790 2.192 9.060 1.831 0.1980 -0.7527 0.0307 +38061TIP3 H225791 2.064 8.992 1.873 -0.7120 0.2502 -1.0763 +38062TIP3 OH225792 1.814 0.201 0.171 -0.3559 0.0274 -0.6815 +38062TIP3 H125793 1.821 0.195 0.267 -1.9484 0.2332 -0.5206 +38062TIP3 H225794 1.883 0.144 0.138 0.8672 0.7251 0.5821 +38063TIP3 OH225795 11.026 8.890 1.110 -0.0275 0.4920 -0.0947 +38063TIP3 H125796 11.104 8.885 1.055 1.0274 -0.8202 1.4187 +38063TIP3 H225797 10.953 8.891 1.048 1.1334 0.2187 -1.5290 +38064TIP3 OH225798 4.420 0.203 20.632 -0.4842 -0.0895 -0.0192 +38064TIP3 H125799 4.493 0.155 20.593 -1.4350 0.3157 -2.5111 +38064TIP3 H225800 4.376 0.140 20.688 0.5409 -0.9496 -0.1555 +38065TIP3 OH225801 10.018 0.324 0.340 -0.2334 -0.2250 -0.1232 +38065TIP3 H125802 9.983 0.374 0.414 3.2034 1.1897 0.7666 +38065TIP3 H225803 10.080 0.263 0.380 1.4719 0.3556 -1.7284 +38066TIP3 OH225804 2.736 8.725 3.225 -0.0600 0.0022 0.2463 +38066TIP3 H125805 2.830 8.707 3.213 0.4244 -0.2055 3.4682 +38066TIP3 H225806 2.702 8.646 3.267 -2.2410 -0.7529 -2.6312 +38067TIP3 OH225807 0.787 0.053 21.280 0.3116 0.2421 -0.3605 +38067TIP3 H125808 0.745 0.052 21.365 0.9961 0.8319 -0.0074 +38067TIP3 H225809 0.716 0.068 21.218 -0.2957 -0.9084 0.0295 +38068TIP3 OH225810 4.049 11.330 0.511 -0.7742 -0.6654 0.1176 +38068TIP3 H125811 4.086 11.418 0.507 0.0674 -1.0460 -1.9294 +38068TIP3 H225812 3.958 11.341 0.482 0.0393 -0.7360 -2.7584 +38069TIP3 OH225813 7.723 2.485 1.390 -0.0674 -0.1351 -0.5755 +38069TIP3 H125814 7.711 2.564 1.337 -0.3910 -0.7652 -1.4503 +38069TIP3 H225815 7.813 2.492 1.423 0.0663 0.3702 -1.0310 +38070TIP3 OH225816 1.673 5.729 2.919 0.7522 -0.4884 -0.3827 +38070TIP3 H125817 1.625 5.652 2.889 1.4905 -0.9813 -0.3166 +38070TIP3 H225818 1.638 5.801 2.867 -1.9652 -0.3385 1.4671 +38071TIP3 OH225819 1.213 1.084 2.844 -0.8426 -0.1498 0.3027 +38071TIP3 H125820 1.246 1.047 2.761 -1.3680 -0.2711 0.1459 +38071TIP3 H225821 1.291 1.089 2.900 -0.2346 1.0634 -0.5959 +38072TIP3 OH225822 5.678 4.487 0.329 -0.2107 0.2574 0.1711 +38072TIP3 H125823 5.671 4.395 0.304 1.2372 -0.2992 1.6287 +38072TIP3 H225824 5.611 4.499 0.397 0.2748 -0.0284 0.7157 +38073TIP3 OH225825 3.882 0.543 2.823 0.2264 -0.0018 -0.3382 +38073TIP3 H125826 3.937 0.597 2.766 1.7849 -0.0356 1.0567 +38073TIP3 H225827 3.933 0.464 2.837 0.1889 0.2689 1.5864 +38074TIP3 OH225828 8.169 11.382 0.201 -0.5162 -0.2661 -0.3192 +38074TIP3 H125829 8.088 11.424 0.174 -0.4130 0.7207 0.8185 +38074TIP3 H225830 8.236 11.449 0.190 -0.3440 -0.0874 1.5058 +38075TIP3 OH225831 4.087 4.244 21.442 -0.3451 -0.2904 -0.1657 +38075TIP3 H125832 4.036 4.170 21.410 -2.6582 0.8661 0.6462 +38075TIP3 H225833 4.089 4.234 21.537 1.9805 -0.8921 -0.2134 +38076TIP3 OH225834 5.193 5.056 20.567 -0.3790 -0.0364 -0.7708 +38076TIP3 H125835 5.250 5.131 20.549 -0.7056 0.3806 -0.0939 +38076TIP3 H225836 5.247 4.980 20.545 0.0024 0.3842 -1.3362 +38077TIP3 OH225837 2.022 4.026 21.653 0.7530 -0.1219 -0.2731 +38077TIP3 H125838 1.959 4.050 21.585 1.7263 0.8625 -0.8717 +38077TIP3 H225839 2.004 4.085 21.725 0.3782 -0.4913 -0.0555 +38078TIP3 OH225840 10.805 2.792 1.372 0.2282 0.0371 -0.5699 +38078TIP3 H125841 10.743 2.856 1.408 1.5958 1.3722 -0.4911 +38078TIP3 H225842 10.813 2.725 1.440 1.8285 1.8816 1.1916 +38079TIP3 OH225843 4.732 2.975 19.570 -0.5782 -0.2432 0.2576 +38079TIP3 H125844 4.645 2.937 19.554 0.0294 -1.6890 0.2626 +38079TIP3 H225845 4.730 3.059 19.523 -1.7851 -0.4944 -0.1829 +38080TIP3 OH225846 10.514 4.669 0.711 -0.0645 -0.4067 -0.0608 +38080TIP3 H125847 10.598 4.714 0.715 0.3363 -1.2008 2.5501 +38080TIP3 H225848 10.469 4.695 0.791 -1.1442 -2.1007 -0.0600 +38081TIP3 OH225849 4.127 1.819 0.667 0.4418 -0.1105 0.2335 +38081TIP3 H125850 4.195 1.769 0.622 1.4485 0.0842 1.4761 +38081TIP3 H225851 4.075 1.858 0.596 2.1426 0.4407 -0.7708 +38082TIP3 OH225852 9.420 6.093 2.902 0.7793 -0.0615 0.1936 +38082TIP3 H125853 9.361 6.070 2.830 -1.0189 -1.3246 1.9533 +38082TIP3 H225854 9.416 6.017 2.960 1.1969 1.4094 2.2248 +38083TIP3 OH225855 1.548 7.193 23.095 -0.2776 0.1211 0.0465 +38083TIP3 H125856 1.456 7.176 23.114 -0.2049 0.5981 0.8352 +38083TIP3 H225857 1.590 7.107 23.100 -0.3660 0.1437 1.4772 +38084TIP3 OH225858 6.719 2.211 20.544 -0.0985 -0.3520 0.1438 +38084TIP3 H125859 6.735 2.262 20.464 1.1269 -0.0647 0.5546 +38084TIP3 H225860 6.800 2.219 20.594 0.2459 -2.8725 0.1402 +38085TIP3 OH225861 0.447 3.691 1.709 0.0118 0.2839 -0.1774 +38085TIP3 H125862 0.501 3.618 1.677 -1.4565 -0.3572 -1.3086 +38085TIP3 H225863 0.454 3.758 1.642 0.0556 0.5274 0.0699 +38086TIP3 OH225864 4.357 4.870 2.342 0.5376 0.1910 0.5921 +38086TIP3 H125865 4.269 4.845 2.312 1.2705 -0.8675 -0.7925 +38086TIP3 H225866 4.414 4.799 2.311 1.6086 -0.2660 3.3198 +38087TIP3 OH225867 1.738 8.703 2.277 0.0602 -0.2405 0.9071 +38087TIP3 H125868 1.758 8.745 2.193 0.2572 -1.1934 0.4622 +38087TIP3 H225869 1.821 8.703 2.324 0.2417 -0.7888 0.5999 +38088TIP3 OH225870 4.668 1.702 20.961 -0.1565 0.6446 -0.0232 +38088TIP3 H125871 4.760 1.724 20.945 -0.2854 1.5710 0.4643 +38088TIP3 H225872 4.663 1.688 21.056 0.2047 -2.9334 -0.4073 +38089TIP3 OH225873 7.718 11.003 19.840 0.1499 0.0858 -0.2783 +38089TIP3 H125874 7.687 10.923 19.799 -1.2074 -0.6331 1.9916 +38089TIP3 H225875 7.803 10.980 19.878 0.8165 0.4054 -1.5103 +38090TIP3 OH225876 11.524 10.838 20.584 0.0487 0.0570 0.6634 +38090TIP3 H125877 11.570 10.852 20.501 1.0587 0.4332 1.2715 +38090TIP3 H225878 11.493 10.925 20.609 -0.1324 -0.0319 0.7482 +38091TIP3 OH225879 7.390 11.227 2.019 -0.1118 -0.2679 -0.0071 +38091TIP3 H125880 7.353 11.315 2.020 -0.4657 -0.3011 3.5896 +38091TIP3 H225881 7.479 11.237 2.054 0.0437 -1.2656 -0.0682 +38092TIP3 OH225882 6.121 10.385 20.211 -0.0143 0.0588 -0.3026 +38092TIP3 H125883 6.089 10.440 20.283 0.2862 2.0467 -1.6167 +38092TIP3 H225884 6.156 10.307 20.255 0.3382 1.2773 1.7320 +38093TIP3 OH225885 7.059 2.678 2.984 0.7589 -0.0242 0.3687 +38093TIP3 H125886 7.018 2.724 3.058 -3.6467 -1.0884 -1.1585 +38093TIP3 H225887 7.081 2.592 3.019 1.7005 0.5051 1.1650 +38094TIP3 OH225888 5.707 4.218 0.278 -0.0324 0.5356 -0.6975 +38094TIP3 H125889 5.762 4.204 0.201 0.8857 1.8773 -0.3276 +38094TIP3 H225890 5.660 4.135 0.289 0.0029 0.2304 -2.5233 +38095TIP3 OH225891 11.292 9.251 3.283 0.0688 0.2580 -0.3318 +38095TIP3 H125892 11.376 9.223 3.319 0.6688 1.4797 -0.7513 +38095TIP3 H225893 11.286 9.344 3.304 -1.6168 0.0055 0.5244 +38096TIP3 OH225894 6.241 10.048 0.385 0.0686 0.2131 -0.2473 +38096TIP3 H125895 6.291 10.125 0.412 -0.9646 0.8639 -0.1294 +38096TIP3 H225896 6.149 10.071 0.403 -0.6158 0.3114 -3.2494 +38097TIP3 OH225897 9.667 5.960 22.182 -0.6963 0.3033 0.5736 +38097TIP3 H125898 9.590 5.904 22.174 1.4319 -2.8997 0.5779 +38097TIP3 H225899 9.716 5.924 22.256 2.0453 0.5070 -0.9817 +38098TIP3 OH225900 10.262 4.549 3.816 -0.6496 -0.0592 -0.0028 +38098TIP3 H125901 10.333 4.523 3.757 0.2810 1.2186 0.5112 +38098TIP3 H225902 10.259 4.480 3.882 -0.2509 -0.3989 -0.3342 +38099TIP3 OH225903 10.384 5.421 22.598 -0.0243 -0.0688 -0.5733 +38099TIP3 H125904 10.380 5.513 22.574 0.1746 -0.2869 -1.5058 +38099TIP3 H225905 10.309 5.407 22.656 0.1360 0.7437 -0.1580 +38100TIP3 OH225906 9.615 7.700 3.713 -0.9420 -0.0554 0.6869 +38100TIP3 H125907 9.698 7.672 3.676 -1.3007 -0.3750 0.1056 +38100TIP3 H225908 9.555 7.702 3.638 -0.9198 2.3927 0.6512 +38101TIP3 OH225909 3.329 11.133 1.891 -0.1133 0.2579 -0.1970 +38101TIP3 H125910 3.265 11.071 1.927 1.5015 -1.0759 0.4947 +38101TIP3 H225911 3.311 11.133 1.797 -1.8610 0.8106 0.0947 +38102TIP3 OH225912 0.709 10.824 20.517 0.5949 -0.0910 0.6281 +38102TIP3 H125913 0.761 10.891 20.474 0.4503 -0.3477 0.0425 +38102TIP3 H225914 0.772 10.767 20.559 0.8596 -0.9652 -0.8978 +38103TIP3 OH225915 10.632 1.733 1.283 0.3708 0.2219 0.1665 +38103TIP3 H125916 10.539 1.719 1.303 -0.0126 -1.0333 -2.0625 +38103TIP3 H225917 10.649 1.823 1.310 -2.0892 1.2078 -1.1577 +38104TIP3 OH225918 9.950 5.521 22.681 0.3637 0.1114 -0.2294 +38104TIP3 H125919 9.956 5.489 22.771 3.1706 0.1831 -0.3124 +38104TIP3 H225920 9.950 5.617 22.690 0.4147 0.1174 -0.2933 +38105TIP3 OH225921 7.532 10.748 21.981 -0.4350 -0.0282 -0.3520 +38105TIP3 H125922 7.561 10.707 22.062 0.1070 1.4687 0.2412 +38105TIP3 H225923 7.437 10.738 21.981 -0.4526 0.1296 0.5541 +38106TIP3 OH225924 8.182 0.284 3.076 -0.3417 0.1715 -0.2410 +38106TIP3 H125925 8.236 0.314 3.149 0.0754 -0.1830 -0.3995 +38106TIP3 H225926 8.122 0.357 3.059 0.6078 0.8936 -0.5815 +38107TIP3 OH225927 2.546 2.426 0.724 0.0471 0.2649 -0.5867 +38107TIP3 H125928 2.632 2.456 0.753 0.3520 0.9577 -2.1291 +38107TIP3 H225929 2.497 2.413 0.806 1.5471 -0.0179 0.3138 +38108TIP3 OH225930 2.005 8.670 23.212 0.1391 -0.2629 -0.1928 +38108TIP3 H125931 1.971 8.601 23.155 1.8329 -0.1509 -1.4170 +38108TIP3 H225932 2.017 8.627 23.297 1.8089 -1.7462 -1.0961 +38109TIP3 OH225933 5.153 7.894 21.618 -0.0296 0.3609 0.4099 +38109TIP3 H125934 5.218 7.832 21.583 0.1839 1.0891 -0.5096 +38109TIP3 H225935 5.102 7.842 21.680 -0.0431 -0.8144 -0.5603 +38110TIP3 OH225936 2.038 3.937 20.986 -0.2550 -0.3761 -0.2938 +38110TIP3 H125937 2.050 3.842 20.986 -0.7340 -0.5169 -2.9983 +38110TIP3 H225938 1.953 3.951 21.029 -0.2165 -1.1493 0.0489 +38111TIP3 OH225939 1.894 10.810 2.325 -0.0796 -0.2993 -0.0945 +38111TIP3 H125940 1.977 10.815 2.371 -0.2306 -2.9122 0.6404 +38111TIP3 H225941 1.918 10.792 2.234 0.1663 1.0706 -0.3111 +38112TIP3 OH225942 0.785 1.507 2.921 0.0837 0.4375 0.0017 +38112TIP3 H125943 0.694 1.520 2.893 -0.4111 -2.3196 0.0670 +38112TIP3 H225944 0.779 1.486 3.014 0.4820 -2.1038 -0.4890 +38113TIP3 OH225945 6.400 8.936 0.953 0.6453 0.1094 0.3521 +38113TIP3 H125946 6.307 8.934 0.933 -0.3678 0.4105 4.2162 +38113TIP3 H225947 6.433 9.013 0.907 -1.3717 0.8739 0.1029 +38114TIP3 OH225948 8.521 9.926 1.511 -0.0598 0.4259 0.3959 +38114TIP3 H125949 8.608 9.959 1.537 0.2811 -1.7048 2.1455 +38114TIP3 H225950 8.461 9.966 1.573 0.1024 -0.6224 1.2454 +38115TIP3 OH225951 4.491 3.659 20.625 0.1183 0.2211 0.2002 +38115TIP3 H125952 4.418 3.630 20.679 0.6882 -1.0029 0.3560 +38115TIP3 H225953 4.450 3.693 20.546 -0.7512 2.4056 1.5155 +38116TIP3 OH225954 4.762 7.857 4.138 0.0467 -0.0146 -0.1171 +38116TIP3 H125955 4.781 7.786 4.076 1.0575 0.0234 0.1300 +38116TIP3 H225956 4.667 7.855 4.148 -0.1731 0.1939 -1.9201 +38117TIP3 OH225957 3.547 5.469 2.268 -0.0711 -0.2836 -0.1870 +38117TIP3 H125958 3.598 5.536 2.314 -0.8672 0.0361 0.2573 +38117TIP3 H225959 3.590 5.387 2.292 -1.1081 -0.2487 2.1233 +38118TIP3 OH225960 7.625 6.870 3.452 0.5680 -0.3422 0.3292 +38118TIP3 H125961 7.614 6.839 3.362 0.6371 -1.0269 0.5505 +38118TIP3 H225962 7.603 6.963 3.448 -0.4933 -0.5982 -0.1899 +38119TIP3 OH225963 8.131 10.106 21.204 0.7208 -0.0935 -0.2179 +38119TIP3 H125964 8.099 10.026 21.246 0.6633 -0.3042 -0.6550 +38119TIP3 H225965 8.091 10.177 21.254 0.0729 -0.3460 -0.3741 +38120TIP3 OH225966 8.702 3.518 0.070 0.0862 0.2904 -0.1686 +38120TIP3 H125967 8.773 3.457 0.051 1.0615 0.9445 1.1958 +38120TIP3 H225968 8.745 3.593 0.113 -1.2945 1.1607 -0.2304 +38121TIP3 OH225969 5.463 6.236 4.938 0.1633 -0.2090 0.2549 +38121TIP3 H125970 5.479 6.287 4.859 0.7961 -0.8296 -0.0293 +38121TIP3 H225971 5.458 6.146 4.908 -0.8802 -0.3288 0.7582 +38122TIP3 OH225972 8.720 6.709 21.421 -0.4122 -0.0329 -0.7921 +38122TIP3 H125973 8.761 6.630 21.456 -1.3969 -0.0898 0.2789 +38122TIP3 H225974 8.793 6.760 21.386 0.2278 -1.5145 -1.7545 +38123TIP3 OH225975 7.051 6.721 3.280 -0.2970 0.2147 0.0175 +38123TIP3 H125976 7.090 6.637 3.304 -0.6298 0.2255 0.6133 +38123TIP3 H225977 7.099 6.748 3.202 -0.5978 -0.8157 -0.5413 +38124TIP3 OH225978 1.254 10.804 22.545 0.1729 -0.2927 0.2372 +38124TIP3 H125979 1.203 10.737 22.499 0.1796 -0.4557 0.4690 +38124TIP3 H225980 1.215 10.887 22.516 -0.1281 -0.4101 0.2967 +38125TIP3 OH225981 9.462 7.211 23.017 0.2692 0.1652 0.2872 +38125TIP3 H125982 9.444 7.125 23.057 0.9001 -0.3300 -0.4682 +38125TIP3 H225983 9.438 7.274 23.084 1.9474 -0.6507 1.7241 +38126TIP3 OH225984 7.853 9.452 0.474 -0.0447 0.1046 0.5756 +38126TIP3 H125985 7.801 9.372 0.472 -1.1192 0.6768 2.7762 +38126TIP3 H225986 7.941 9.423 0.501 0.1526 -0.5378 -0.6553 +38127TIP3 OH225987 9.014 8.859 20.755 0.1639 0.1580 -0.7407 +38127TIP3 H125988 9.003 8.899 20.668 0.3334 0.4916 -0.6108 +38127TIP3 H225989 9.069 8.783 20.739 -1.0867 -0.6889 -1.1739 +38128TIP3 OH225990 5.789 2.298 1.804 -0.4493 0.2220 0.2029 +38128TIP3 H125991 5.846 2.276 1.878 2.3939 1.7154 -1.3507 +38128TIP3 H225992 5.751 2.383 1.826 1.5363 1.3746 -0.5134 +38129TIP3 OH225993 6.120 5.696 3.235 0.2888 -0.4994 -0.4962 +38129TIP3 H125994 6.027 5.683 3.214 0.3869 1.8252 -3.0065 +38129TIP3 H225995 6.167 5.658 3.160 1.4094 -1.5697 0.6989 +38130TIP3 OH225996 10.489 2.241 -0.002 0.0146 -0.3496 -0.0684 +38130TIP3 H125997 10.477 2.301 0.072 -1.7432 0.1759 -0.7267 +38130TIP3 H225998 10.574 2.201 0.013 0.0169 0.2858 1.8464 +38131TIP3 OH225999 3.520 9.259 22.485 0.1983 0.0292 0.4240 +38131TIP3 H126000 3.594 9.210 22.451 0.2609 1.0807 -1.0582 +38131TIP3 H226001 3.555 9.310 22.558 0.4602 -0.9244 0.9894 +38132TIP3 OH226002 9.135 4.140 3.530 0.0341 -0.4286 0.8400 +38132TIP3 H126003 9.048 4.147 3.569 0.6611 -2.4312 2.8235 +38132TIP3 H226004 9.128 4.185 3.446 -2.6256 0.2927 1.3721 +38133TIP3 OH226005 8.957 5.290 21.138 0.0915 -0.2834 0.1890 +38133TIP3 H126006 9.010 5.309 21.216 0.0584 -3.6833 1.2006 +38133TIP3 H226007 8.992 5.348 21.071 2.5836 0.2502 1.8135 +38134TIP3 OH226008 0.530 1.152 3.837 0.7409 -0.1566 0.4746 +38134TIP3 H126009 0.609 1.198 3.810 -0.3768 1.3515 -0.3681 +38134TIP3 H226010 0.517 1.084 3.770 1.1551 -0.2335 0.4702 +38135TIP3 OH226011 11.316 5.077 19.906 0.0327 0.7009 -0.2394 +38135TIP3 H126012 11.364 5.039 19.979 0.5665 1.8892 0.0506 +38135TIP3 H226013 11.250 5.134 19.946 -0.9330 -0.0995 -0.6552 +38136TIP3 OH226014 11.308 10.779 22.679 0.0670 0.6563 -0.0376 +38136TIP3 H126015 11.325 10.808 22.769 1.1493 -0.6561 0.2078 +38136TIP3 H226016 11.378 10.819 22.628 0.3699 0.1377 -0.0322 +38137TIP3 OH226017 7.248 3.397 23.452 -0.0374 -0.4735 0.2513 +38137TIP3 H126018 7.154 3.391 23.437 -0.2561 -3.4113 1.9471 +38137TIP3 H226019 7.287 3.350 23.379 0.1197 0.2250 -0.1293 +38138TIP3 OH226020 7.053 9.540 20.229 0.8927 1.5145 -0.6257 +38138TIP3 H126021 7.029 9.550 20.321 -3.6027 0.8002 -1.4657 +38138TIP3 H226022 7.104 9.459 20.226 0.9708 1.4494 1.2242 +38139TIP3 OH226023 0.547 5.419 2.604 0.2719 0.3877 0.2677 +38139TIP3 H126024 0.537 5.501 2.555 2.3383 0.2689 -0.4503 +38139TIP3 H226025 0.633 5.427 2.646 -0.5873 -0.3776 2.2665 +38140TIP3 OH226026 10.045 2.700 1.956 -0.1061 0.2201 -0.1916 +38140TIP3 H126027 10.003 2.784 1.973 -0.2954 -0.1631 1.3316 +38140TIP3 H226028 10.113 2.692 2.023 -0.4671 -1.0894 0.0595 +38141TIP3 OH226029 8.326 2.110 0.929 -0.2130 0.0949 0.2918 +38141TIP3 H126030 8.357 2.074 1.012 2.8024 0.2491 -0.6164 +38141TIP3 H226031 8.385 2.072 0.864 -0.5314 2.2955 -1.3822 +38142TIP3 OH226032 2.073 4.577 19.928 0.4051 -0.8286 0.0437 +38142TIP3 H126033 2.023 4.543 20.002 -0.5734 1.0870 0.3243 +38142TIP3 H226034 2.117 4.500 19.891 1.1551 -1.8150 2.7712 +38143TIP3 OH226035 2.432 7.586 20.889 0.1805 -0.1036 0.5411 +38143TIP3 H126036 2.383 7.649 20.837 1.4689 -0.6517 -1.4522 +38143TIP3 H226037 2.436 7.624 20.976 0.2239 2.1797 -0.3997 +38144TIP3 OH226038 10.262 9.534 2.694 -0.2551 0.5915 0.2712 +38144TIP3 H126039 10.350 9.569 2.678 -0.0731 0.3638 0.7609 +38144TIP3 H226040 10.206 9.579 2.630 0.2665 0.5129 -0.2458 +38145TIP3 OH226041 8.093 1.971 20.774 -0.3359 0.2069 0.1515 +38145TIP3 H126042 8.094 2.053 20.824 -0.6991 -0.6586 1.6384 +38145TIP3 H226043 8.074 1.998 20.684 -1.1510 1.6925 0.7320 +38146TIP3 OH226044 1.761 0.162 19.944 0.0386 -0.0966 -0.0633 +38146TIP3 H126045 1.776 0.122 19.859 1.6613 1.2128 -0.4693 +38146TIP3 H226046 1.719 0.246 19.924 -2.0509 -0.9061 0.6644 +38147TIP3 OH226047 11.319 9.089 23.526 -0.1398 0.5986 0.0510 +38147TIP3 H126048 11.287 9.107 23.437 -1.0517 1.8117 0.6037 +38147TIP3 H226049 11.354 9.173 23.556 0.4017 0.1310 0.7595 +38148TIP3 OH226050 1.571 5.521 2.492 1.0893 -0.5137 0.2296 +38148TIP3 H126051 1.647 5.521 2.550 1.0564 -0.1200 0.2734 +38148TIP3 H226052 1.551 5.613 2.479 -1.7001 -0.4992 3.2485 +38149TIP3 OH226053 4.313 4.060 2.866 0.4536 0.4606 0.2509 +38149TIP3 H126054 4.380 4.011 2.914 1.9306 1.9525 -0.1907 +38149TIP3 H226055 4.361 4.129 2.821 -1.2863 1.0242 -0.8572 +38150TIP3 OH226056 11.376 1.506 19.786 0.1963 -0.6810 0.4258 +38150TIP3 H126057 11.453 1.503 19.842 0.8693 -0.6621 -0.4865 +38150TIP3 H226058 11.401 1.561 19.712 -0.7658 -0.4931 0.2224 +38151TIP3 OH226059 6.557 6.507 20.634 0.5041 0.5025 0.0581 +38151TIP3 H126060 6.639 6.461 20.649 0.9432 1.3786 0.4199 +38151TIP3 H226061 6.578 6.573 20.568 0.1593 0.9100 0.3475 +38152TIP3 OH226062 7.407 4.606 0.047 0.1867 0.4069 -0.3229 +38152TIP3 H126063 7.324 4.577 0.009 0.8732 -0.8742 -0.9028 +38152TIP3 H226064 7.410 4.700 0.029 -0.3459 0.1616 -1.8438 +38153TIP3 OH226065 9.550 7.605 22.596 0.4677 0.3344 0.2850 +38153TIP3 H126066 9.486 7.640 22.534 -0.5639 0.8301 1.5766 +38153TIP3 H226067 9.635 7.628 22.559 -0.1390 1.1166 -0.6520 +38154TIP3 OH226068 8.636 9.378 3.330 -0.5654 -0.2058 -0.1183 +38154TIP3 H126069 8.573 9.448 3.319 -0.4684 0.1886 1.4863 +38154TIP3 H226070 8.721 9.421 3.331 -0.4574 -0.4180 0.2197 +38155TIP3 OH226071 7.025 10.274 1.627 0.2540 0.0445 -0.1718 +38155TIP3 H126072 6.992 10.314 1.708 -2.2631 -0.2260 -0.9682 +38155TIP3 H226073 6.984 10.187 1.625 -0.8223 0.5338 -2.3078 +38156TIP3 OH226074 5.620 5.777 22.660 -0.1512 -0.2293 0.1645 +38156TIP3 H126075 5.597 5.848 22.720 -0.8687 -0.2876 -0.0314 +38156TIP3 H226076 5.616 5.816 22.573 -0.2513 -0.4324 0.0766 +38157TIP3 OH226077 8.285 4.896 22.558 0.2269 -0.1393 -0.1842 +38157TIP3 H126078 8.285 4.831 22.628 1.4493 -0.1428 -0.1604 +38157TIP3 H226079 8.202 4.943 22.569 -0.4462 -1.3427 0.1107 +38158TIP3 OH226080 1.204 10.666 0.661 0.4384 -0.4028 0.1116 +38158TIP3 H126081 1.269 10.690 0.595 -0.4381 0.8033 -0.3570 +38158TIP3 H226082 1.160 10.589 0.625 0.0128 0.2044 -0.7058 +38159TIP3 OH226083 2.294 2.607 1.728 0.6103 0.0270 0.4758 +38159TIP3 H126084 2.255 2.523 1.751 1.0766 -0.2134 0.4085 +38159TIP3 H226085 2.270 2.666 1.800 -1.1484 0.3021 -0.2788 +38160TIP3 OH226086 9.191 4.142 23.008 -0.0020 -0.6282 -0.1340 +38160TIP3 H126087 9.145 4.225 23.024 -3.7530 -2.2602 -1.2742 +38160TIP3 H226088 9.264 4.166 22.951 -0.8933 1.9164 -0.3411 +38161TIP3 OH226089 10.154 11.091 21.189 -0.2250 -0.1948 -0.7052 +38161TIP3 H126090 10.072 11.136 21.172 -1.0339 -1.5669 -0.6146 +38161TIP3 H226091 10.193 11.139 21.262 -0.6138 0.8711 -1.1805 +38162TIP3 OH226092 5.259 10.761 23.195 -0.1342 -0.5353 0.7291 +38162TIP3 H126093 5.260 10.856 23.182 -2.4526 -0.5575 0.0563 +38162TIP3 H226094 5.335 10.730 23.146 0.3656 0.9215 0.5356 +38163TIP3 OH226095 10.590 2.582 23.015 0.4365 0.2174 -0.4184 +38163TIP3 H126096 10.610 2.675 23.029 0.4987 0.5860 -2.6000 +38163TIP3 H226097 10.623 2.564 22.927 -0.6777 -1.5650 -0.5059 +38164TIP3 OH226098 9.388 4.446 20.142 0.3311 -0.3857 0.4103 +38164TIP3 H126099 9.367 4.450 20.048 -1.2505 -0.0062 0.7443 +38164TIP3 H226100 9.309 4.478 20.185 1.7556 1.5188 1.8251 +38165TIP3 OH226101 4.594 6.970 3.586 0.2500 -0.4407 0.7515 +38165TIP3 H126102 4.507 6.967 3.625 -0.0271 -0.1695 0.1722 +38165TIP3 H226103 4.583 6.930 3.500 0.4792 0.4667 0.2867 +38166TIP3 OH226104 0.195 1.353 0.916 -0.1108 -0.4213 -0.8293 +38166TIP3 H126105 0.238 1.374 0.833 1.2760 -2.0507 -0.5901 +38166TIP3 H226106 0.241 1.406 0.981 1.4397 -1.9359 -0.6170 +38167TIP3 OH226107 9.865 10.934 2.153 -0.4633 -0.0035 0.5246 +38167TIP3 H126108 9.957 10.914 2.166 -0.6220 -3.0703 -1.8443 +38167TIP3 H226109 9.819 10.860 2.194 -1.8249 0.8142 0.5456 +38168TIP3 OH226110 9.610 10.627 20.084 -0.1527 -0.3625 -0.4364 +38168TIP3 H126111 9.535 10.620 20.025 -0.2833 -0.5175 -0.2518 +38168TIP3 H226112 9.616 10.721 20.103 -0.7765 -0.4341 0.1610 +38169TIP3 OH226113 8.634 0.261 0.049 0.5554 0.1462 -0.8103 +38169TIP3 H126114 8.580 0.244 0.127 0.6483 1.1820 -0.5035 +38169TIP3 H226115 8.623 0.183 -0.005 0.3112 -0.5036 0.1435 +38170TIP3 OH226116 1.087 2.197 0.249 -0.2015 0.3626 0.2583 +38170TIP3 H126117 1.006 2.170 0.292 0.1990 -1.1492 0.1409 +38170TIP3 H226118 1.072 2.288 0.224 -1.7386 0.2079 0.5079 +38171TIP3 OH226119 3.408 6.290 3.903 -0.1653 -0.5550 -0.1737 +38171TIP3 H126120 3.312 6.294 3.907 -0.1057 1.3442 0.7698 +38171TIP3 H226121 3.428 6.287 3.809 -1.1271 -2.4964 -0.3745 +38172TIP3 OH226122 1.395 9.591 0.059 0.2523 0.0523 -0.3396 +38172TIP3 H126123 1.379 9.552 -0.027 0.5630 0.9848 -0.8455 +38172TIP3 H226124 1.309 9.616 0.091 0.1682 0.0408 -0.5574 +38173TIP3 OH226125 4.401 1.434 23.090 -0.2903 0.1834 0.1455 +38173TIP3 H126126 4.333 1.369 23.110 -0.0039 -0.8078 -1.7893 +38173TIP3 H226127 4.435 1.461 23.175 -0.0971 -2.5891 1.0663 +38174TIP3 OH226128 9.618 3.584 22.652 -0.0284 0.1671 -0.1848 +38174TIP3 H126129 9.711 3.583 22.628 -0.6116 0.4541 -2.8008 +38174TIP3 H226130 9.595 3.677 22.657 -0.3286 0.0957 -0.2061 +38175TIP3 OH226131 10.896 5.224 2.886 -0.7594 -0.5865 0.4841 +38175TIP3 H126132 10.815 5.269 2.863 -1.4194 -1.4041 1.1392 +38175TIP3 H226133 10.954 5.239 2.812 -1.1324 0.9144 0.4800 +38176TIP3 OH226134 8.642 9.143 0.385 0.7369 0.3341 0.1985 +38176TIP3 H126135 8.628 9.085 0.310 0.3650 0.8242 -0.1253 +38176TIP3 H226136 8.569 9.206 0.380 1.1619 0.8569 0.5012 +38177TIP3 OH226137 5.041 3.986 1.247 -0.0169 0.2411 -0.4842 +38177TIP3 H126138 5.020 3.918 1.311 0.9837 -0.7964 -1.2461 +38177TIP3 H226139 5.117 3.953 1.199 1.0164 2.2378 -0.3418 +38178TIP3 OH226140 7.424 11.337 0.788 -0.3201 -0.7004 0.1863 +38178TIP3 H126141 7.444 11.272 0.855 -0.2836 -0.9432 -0.0589 +38178TIP3 H226142 7.428 11.289 0.706 -0.1620 -0.3567 -0.0082 +38179TIP3 OH226143 6.001 5.915 3.912 -0.2058 0.2937 0.3622 +38179TIP3 H126144 5.990 5.964 3.830 -0.5062 1.8615 1.2891 +38179TIP3 H226145 5.957 5.969 3.978 -2.1915 -2.1424 1.1836 +38180TIP3 OH226146 8.280 2.740 3.328 0.2745 -0.1437 0.0098 +38180TIP3 H126147 8.315 2.829 3.325 0.1576 -0.1165 -0.7716 +38180TIP3 H226148 8.187 2.750 3.309 0.4921 -0.5416 -1.3910 +38181TIP3 OH226149 0.088 2.743 20.222 1.3505 0.3471 0.8948 +38181TIP3 H126150 0.140 2.664 20.204 1.2135 0.2097 1.0919 +38181TIP3 H226151 0.048 2.725 20.307 0.3815 0.1400 0.4023 +38182TIP3 OH226152 0.294 8.729 3.543 0.3777 0.2897 0.2495 +38182TIP3 H126153 0.230 8.750 3.474 -0.0889 1.4754 1.0218 +38182TIP3 H226154 0.373 8.776 3.517 2.3378 -3.9626 -2.6781 +38183TIP3 OH226155 0.017 11.168 20.584 0.0104 0.2068 -0.4321 +38183TIP3 H126156 -0.023 11.255 20.586 -0.9430 -0.2282 0.4223 +38183TIP3 H226157 0.096 11.179 20.531 -1.1410 1.1453 -2.0196 +38184TIP3 OH226158 2.299 8.015 2.334 0.4167 0.0796 0.2693 +38184TIP3 H126159 2.255 8.082 2.386 0.5795 0.6409 -0.3080 +38184TIP3 H226160 2.369 7.983 2.392 1.5131 1.7065 -0.0662 +38185TIP3 OH226161 11.067 4.522 22.684 -0.1076 -0.4104 -0.1492 +38185TIP3 H126162 11.013 4.563 22.616 -0.7287 0.5949 0.9027 +38185TIP3 H226163 11.019 4.443 22.708 -0.8356 0.1654 0.3566 +38186TIP3 OH226164 10.242 0.497 22.196 -0.4646 0.4702 0.1489 +38186TIP3 H126165 10.263 0.587 22.220 -1.3667 0.1586 2.3292 +38186TIP3 H226166 10.326 0.451 22.196 -0.2484 0.8278 1.3655 +38187TIP3 OH226167 7.575 6.964 23.430 0.2262 0.4248 0.0398 +38187TIP3 H126168 7.480 6.968 23.439 0.1565 0.5862 -0.7160 +38187TIP3 H226169 7.599 7.047 23.389 0.5303 -0.1717 -1.0236 +38188TIP3 OH226170 8.733 3.848 20.658 -0.1738 -0.1528 -0.6119 +38188TIP3 H126171 8.788 3.917 20.621 -0.5429 0.5982 0.1869 +38188TIP3 H226172 8.791 3.772 20.666 0.2942 0.1213 -1.3118 +38189TIP3 OH226173 6.002 5.600 1.155 0.0633 -0.1152 0.2565 +38189TIP3 H126174 6.004 5.608 1.060 -1.2321 -0.8594 0.1394 +38189TIP3 H226175 5.990 5.690 1.186 -1.8403 -0.0905 -0.4206 +38190TIP3 OH226176 2.787 5.978 2.249 -0.2253 -0.1086 -0.1451 +38190TIP3 H126177 2.757 5.944 2.164 0.1412 0.6514 -0.5870 +38190TIP3 H226178 2.722 6.044 2.273 0.2158 0.3960 -0.3275 +38191TIP3 OH226179 9.552 7.680 3.971 0.4799 -0.0213 0.4163 +38191TIP3 H126180 9.577 7.684 3.879 0.3664 1.9933 0.4361 +38191TIP3 H226181 9.457 7.696 3.972 0.2455 -1.2673 0.8227 +38192TIP3 OH226182 8.888 6.369 22.088 0.4354 -0.8789 -0.2521 +38192TIP3 H126183 8.905 6.282 22.053 0.2950 -0.5285 -1.2049 +38192TIP3 H226184 8.793 6.379 22.084 0.4692 -0.5963 -0.3419 +38193TIP3 OH226185 7.698 5.683 22.767 0.4365 -0.1688 -0.3363 +38193TIP3 H126186 7.676 5.773 22.742 -0.0479 -0.1944 -0.0094 +38193TIP3 H226187 7.616 5.646 22.801 1.3433 0.3333 2.6923 +38194TIP3 OH226188 7.301 8.134 21.470 -0.1514 -0.3446 0.6900 +38194TIP3 H126189 7.237 8.120 21.539 0.8870 -1.0543 1.5514 +38194TIP3 H226190 7.249 8.157 21.393 -1.4354 -0.9936 1.3334 +38195TIP3 OH226191 2.341 2.514 23.501 -0.4652 0.3996 -0.0946 +38195TIP3 H126192 2.246 2.529 23.502 -0.6381 -0.5852 0.0617 +38195TIP3 H226193 2.350 2.421 23.522 0.4966 0.2655 -1.0408 +38196TIP3 OH226194 1.934 9.913 22.000 0.3013 0.0702 -0.1015 +38196TIP3 H126195 1.871 9.867 21.944 0.3776 -1.6374 1.1528 +38196TIP3 H226196 1.881 9.977 22.048 0.0663 0.8236 -1.3256 +38197TIP3 OH226197 4.642 9.685 1.370 0.0550 0.6164 0.2990 +38197TIP3 H126198 4.662 9.598 1.405 -1.0122 -0.2323 -1.1193 +38197TIP3 H226199 4.713 9.740 1.403 0.9469 -0.8488 0.9594 +38198TIP3 OH226200 1.922 11.511 3.520 -0.0510 0.0500 -0.6100 +38198TIP3 H126201 1.992 11.517 3.585 0.3297 2.2713 -1.1523 +38198TIP3 H226202 1.846 11.479 3.569 0.6372 0.1449 0.5593 +38199TIP3 OH226203 4.823 1.928 1.606 0.1634 -0.2645 -0.0647 +38199TIP3 H126204 4.847 1.942 1.515 -0.8539 -1.3244 -0.5289 +38199TIP3 H226205 4.898 1.960 1.657 0.9421 -0.1033 -1.2861 +38200TIP3 OH226206 4.875 10.693 2.736 0.0737 -0.2353 -0.0334 +38200TIP3 H126207 4.964 10.677 2.767 0.5644 -0.5596 -1.5082 +38200TIP3 H226208 4.874 10.785 2.710 0.2605 -0.4451 -0.8214 +38201TIP3 OH226209 4.751 2.148 2.887 -0.4130 -0.5474 -0.1465 +38201TIP3 H126210 4.713 2.120 2.804 0.2438 -3.3318 0.3904 +38201TIP3 H226211 4.846 2.152 2.870 -0.2963 -0.9080 0.3762 +38202TIP3 OH226212 3.237 2.091 1.935 -0.2720 0.2524 0.2426 +38202TIP3 H126213 3.202 2.160 1.990 -1.6699 -0.9484 0.9111 +38202TIP3 H226214 3.227 2.124 1.845 -0.2354 1.2040 0.5783 +38203TIP3 OH226215 3.115 7.233 21.993 -0.6645 -0.0153 0.0351 +38203TIP3 H126216 3.070 7.149 21.997 -0.5292 -0.1490 -0.9301 +38203TIP3 H226217 3.174 7.225 21.918 0.2905 0.4868 0.7082 +38204TIP3 OH226218 8.863 8.405 22.791 -0.0650 0.3832 -0.1100 +38204TIP3 H126219 8.851 8.404 22.886 1.1708 0.2640 0.0672 +38204TIP3 H226220 8.956 8.423 22.779 -0.5743 2.4952 -1.3397 +38205TIP3 OH226221 10.327 0.078 20.530 -0.3204 0.4542 -0.4252 +38205TIP3 H126222 10.362 0.010 20.473 0.0241 -0.4381 0.8106 +38205TIP3 H226223 10.289 0.031 20.604 0.2302 1.5956 0.6251 +38206TIP3 OH226224 5.717 0.013 23.381 -0.1317 -0.0620 0.0949 +38206TIP3 H126225 5.659 -0.057 23.353 1.6441 -1.4175 -0.3629 +38206TIP3 H226226 5.739 0.060 23.301 -2.2119 1.8440 0.5295 +38207TIP3 OH226227 10.091 2.323 21.336 -0.0739 0.0448 0.0525 +38207TIP3 H126228 10.055 2.245 21.294 0.0436 0.4017 -0.7484 +38207TIP3 H226229 10.092 2.388 21.266 0.8654 0.4316 0.4166 +38208TIP3 OH226230 3.494 4.982 21.172 0.1603 0.5352 -0.2495 +38208TIP3 H126231 3.589 4.988 21.184 0.0164 -0.0262 1.4417 +38208TIP3 H226232 3.459 5.058 21.219 -0.2693 0.2313 -0.0682 +38209TIP3 OH226233 8.091 2.612 21.446 -0.4488 -0.2632 -0.2563 +38209TIP3 H126234 8.179 2.596 21.413 -0.4334 0.6477 -0.6904 +38209TIP3 H226235 8.045 2.529 21.436 -0.7006 0.1295 -3.3386 +38210TIP3 OH226236 10.709 5.020 20.733 0.4959 -0.0995 -0.3543 +38210TIP3 H126237 10.674 5.030 20.644 -0.3460 3.8950 0.2154 +38210TIP3 H226238 10.798 4.987 20.721 -0.3635 -1.8687 -2.4580 +38211TIP3 OH226239 4.127 6.763 2.874 -0.3771 0.7085 -0.4585 +38211TIP3 H126240 4.095 6.853 2.885 -0.3504 0.7158 -0.4422 +38211TIP3 H226241 4.220 6.772 2.855 -0.1884 0.6431 0.4048 +38212TIP3 OH226242 8.750 6.421 1.310 0.0363 0.3919 0.5387 +38212TIP3 H126243 8.693 6.349 1.283 2.2710 -0.5022 -2.2703 +38212TIP3 H226244 8.770 6.403 1.402 -0.5648 -1.8295 0.2822 +38213TIP3 OH226245 4.082 1.186 1.552 -0.0039 -0.6506 -0.3524 +38213TIP3 H126246 4.041 1.207 1.468 -0.8142 -0.2642 0.1234 +38213TIP3 H226247 4.087 1.270 1.597 -0.1711 -0.9577 0.2447 +38214TIP3 OH226248 5.106 5.917 4.874 -0.1860 -0.2903 0.3313 +38214TIP3 H126249 5.187 5.895 4.828 0.0531 -0.7545 0.9634 +38214TIP3 H226250 5.135 5.944 4.961 -0.7607 -1.1507 0.7996 +38215TIP3 OH226251 7.720 5.727 22.272 -0.2324 -0.3311 -0.5489 +38215TIP3 H126252 7.716 5.639 22.234 -3.3462 -1.1081 1.1822 +38215TIP3 H226253 7.676 5.783 22.208 1.4247 -0.0303 -1.4806 +38216TIP3 OH226254 4.590 4.320 21.399 0.1584 -0.1614 -0.3338 +38216TIP3 H126255 4.504 4.332 21.360 -1.1101 -3.5248 1.0059 +38216TIP3 H226256 4.640 4.271 21.333 0.9765 1.3886 -0.9256 +38217TIP3 OH226257 11.545 5.208 19.860 0.1882 0.3566 0.1906 +38217TIP3 H126258 11.461 5.162 19.858 1.1802 -1.5272 -0.3362 +38217TIP3 H226259 11.564 5.227 19.768 1.0874 -0.7088 0.1388 +38218TIP3 OH226260 6.320 7.165 22.257 0.2445 0.2747 -0.3601 +38218TIP3 H126261 6.356 7.116 22.183 0.3019 -2.0972 1.1186 +38218TIP3 H226262 6.247 7.111 22.287 1.9168 -0.3760 2.9728 +38219TIP3 OH226263 6.385 8.750 22.327 0.1181 0.0443 0.0739 +38219TIP3 H126264 6.341 8.829 22.294 2.2721 1.4660 0.4238 +38219TIP3 H226265 6.415 8.705 22.248 -2.2526 -1.2362 -0.2074 +38220TIP3 OH226266 11.243 11.601 2.430 0.5067 0.1556 0.5190 +38220TIP3 H126267 11.332 11.581 2.401 0.1870 0.2798 -0.6156 +38220TIP3 H226268 11.229 11.693 2.404 -0.8225 -0.5946 -1.7394 +38221TIP3 OH226269 5.862 0.371 1.425 -0.3210 0.1886 -0.1290 +38221TIP3 H126270 5.819 0.456 1.440 1.6883 1.5137 -1.3176 +38221TIP3 H226271 5.872 0.333 1.512 -2.1143 0.7155 0.3428 +38222TIP3 OH226272 0.901 9.145 20.137 -0.6046 -0.2059 0.2825 +38222TIP3 H126273 0.910 9.102 20.051 -3.9561 0.7278 -0.6615 +38222TIP3 H226274 0.852 9.082 20.190 -1.0678 0.3600 0.5426 +38223TIP3 OH226275 9.103 9.725 20.039 0.3364 0.0787 0.2189 +38223TIP3 H126276 9.163 9.743 19.967 -0.0469 0.5743 0.0202 +38223TIP3 H226277 9.027 9.781 20.022 -0.0742 -0.3535 0.6027 +38224TIP3 OH226278 8.793 7.077 4.005 -0.1490 -0.0819 -0.4684 +38224TIP3 H126279 8.740 7.023 3.946 0.2785 -0.5021 -0.4656 +38224TIP3 H226280 8.854 7.123 3.947 -0.5331 0.4384 -0.4755 +38225TIP3 OH226281 9.412 10.526 0.182 0.3362 -0.2033 0.9194 +38225TIP3 H126282 9.495 10.563 0.211 0.1528 -0.9528 2.5198 +38225TIP3 H226283 9.402 10.446 0.234 -0.5691 -1.0386 -0.4950 +38226TIP3 OH226284 5.483 9.751 22.830 -0.3773 0.1045 0.0577 +38226TIP3 H126285 5.551 9.734 22.895 -0.9184 0.2222 0.6551 +38226TIP3 H226286 5.405 9.770 22.881 -0.6866 0.6973 -0.6246 +38227TIP3 OH226287 7.675 11.388 0.614 -0.2755 -0.2263 -0.0866 +38227TIP3 H126288 7.634 11.473 0.633 1.1682 0.1287 1.7410 +38227TIP3 H226289 7.714 11.399 0.528 -0.3640 0.8814 -0.0091 +38228TIP3 OH226290 9.993 7.654 2.462 0.2150 0.0921 0.3071 +38228TIP3 H126291 10.048 7.676 2.387 1.1551 -0.1727 0.8938 +38228TIP3 H226292 10.055 7.632 2.531 -0.5337 2.6056 1.9094 +38229TIP3 OH226293 10.632 2.014 0.727 -0.1333 -0.4199 -0.0805 +38229TIP3 H126294 10.577 1.946 0.687 -0.2236 -0.6188 0.3688 +38229TIP3 H226295 10.590 2.096 0.702 -0.0183 -0.5258 -0.6367 +38230TIP3 OH226296 7.150 7.014 21.369 0.3285 0.6243 0.7520 +38230TIP3 H126297 7.205 7.047 21.440 -1.2431 -0.2665 2.4468 +38230TIP3 H226298 7.077 6.972 21.412 -0.3413 -0.5859 -1.4028 +38231TIP3 OH226299 0.486 6.894 20.549 0.4022 -0.4190 0.1675 +38231TIP3 H126300 0.479 6.854 20.462 -0.4566 0.5970 -0.2478 +38231TIP3 H226301 0.568 6.860 20.584 1.1617 -0.2498 -1.3584 +38232TIP3 OH226302 1.290 2.168 20.593 -0.1115 -0.0090 -0.1214 +38232TIP3 H126303 1.330 2.087 20.626 -0.2606 -0.6566 -1.4555 +38232TIP3 H226304 1.359 2.211 20.543 -0.7510 -0.6500 -1.6209 +38233TIP3 OH226305 10.591 1.633 2.199 -0.1564 0.1209 -0.2890 +38233TIP3 H126306 10.618 1.638 2.107 -4.0163 -1.0104 -1.6747 +38233TIP3 H226307 10.605 1.722 2.233 2.4607 0.2783 -1.5200 +38234TIP3 OH226308 10.424 6.674 3.044 -0.6706 -0.2715 0.3987 +38234TIP3 H126309 10.462 6.590 3.018 -0.3233 -0.2166 0.7262 +38234TIP3 H226310 10.426 6.672 3.139 -1.1335 -0.1031 0.4118 +38235TIP3 OH226311 3.840 7.910 21.678 -0.1363 0.4166 -0.2364 +38235TIP3 H126312 3.826 7.992 21.631 1.0106 1.0990 0.5877 +38235TIP3 H226313 3.790 7.846 21.627 0.8353 1.1668 -2.2531 +38236TIP3 OH226314 5.637 4.276 2.932 0.4693 0.1558 -0.0157 +38236TIP3 H126315 5.556 4.290 2.981 0.0511 -1.9758 0.0341 +38236TIP3 H226316 5.635 4.340 2.862 -0.6189 0.9933 0.7497 +38237TIP3 OH226317 10.947 2.785 21.317 -0.2966 -0.0708 -0.2194 +38237TIP3 H126318 11.004 2.750 21.248 1.1183 3.2268 -0.8958 +38237TIP3 H226319 11.006 2.798 21.391 -1.4482 -1.8797 1.1145 +38238TIP3 OH226320 4.750 4.855 2.091 0.1329 0.0983 -0.2736 +38238TIP3 H126321 4.826 4.807 2.058 -0.4985 -0.0542 -1.5458 +38238TIP3 H226322 4.784 4.905 2.165 1.2332 -0.7924 -0.1571 +38239TIP3 OH226323 10.608 9.805 20.842 0.3155 -0.2284 -0.0102 +38239TIP3 H126324 10.636 9.896 20.835 -1.5120 0.3014 -1.0418 +38239TIP3 H226325 10.618 9.785 20.935 3.9237 -0.1189 -0.2585 +38240TIP3 OH226326 4.275 5.073 3.948 0.5181 -0.4418 -0.1735 +38240TIP3 H126327 4.309 5.011 4.012 -1.3188 -1.2454 0.0973 +38240TIP3 H226328 4.330 5.062 3.871 -0.3153 -3.1255 -0.4683 +38241TIP3 OH226329 3.481 6.615 3.522 0.4302 -0.1210 0.0583 +38241TIP3 H126330 3.544 6.665 3.469 0.1279 1.6683 1.2972 +38241TIP3 H226331 3.512 6.525 3.517 1.7387 0.3571 -1.2495 +38242TIP3 OH226332 8.252 7.560 2.266 0.1454 0.2312 -0.1979 +38242TIP3 H126333 8.282 7.637 2.219 -0.2560 0.6447 0.2196 +38242TIP3 H226334 8.197 7.594 2.336 0.1574 -0.4169 0.1369 +38243TIP3 OH226335 9.883 4.097 2.099 -0.2591 -0.3377 -0.2289 +38243TIP3 H126336 9.863 4.178 2.147 -0.0485 -0.0241 -0.6638 +38243TIP3 H226337 9.903 4.126 2.010 1.7839 -0.6557 0.0883 +38244TIP3 OH226338 10.624 7.309 4.309 0.2819 0.0254 -0.2867 +38244TIP3 H126339 10.552 7.318 4.247 0.3943 -1.4204 -0.6524 +38244TIP3 H226340 10.620 7.218 4.338 -0.4614 0.8961 2.7155 +38245TIP3 OH226341 7.124 2.511 0.939 -0.3762 -0.0156 -0.4275 +38245TIP3 H126342 7.184 2.542 1.006 -0.3966 -3.6687 1.5196 +38245TIP3 H226343 7.037 2.535 0.971 -0.3535 -1.3005 0.6391 +38246TIP3 OH226344 1.902 10.890 21.983 -0.3113 -0.0634 -0.4446 +38246TIP3 H126345 1.966 10.822 22.005 -3.2296 -3.0840 -0.4798 +38246TIP3 H226346 1.913 10.903 21.889 0.4782 -0.2708 -0.3924 +38247TIP3 OH226347 0.299 4.835 21.729 0.1075 -0.1315 -0.5925 +38247TIP3 H126348 0.338 4.811 21.645 0.0663 -0.6779 -0.4635 +38247TIP3 H226349 0.208 4.805 21.723 -0.1065 0.5259 -0.6387 +38248TIP3 OH226350 5.200 10.360 21.063 -0.3035 0.4244 -0.3597 +38248TIP3 H126351 5.149 10.330 21.138 -0.3016 -0.8254 -0.8294 +38248TIP3 H226352 5.152 10.435 21.030 -1.2258 -0.0466 -0.1154 +38249TIP3 OH226353 9.786 3.739 22.885 0.4101 0.2114 -0.2437 +38249TIP3 H126354 9.755 3.649 22.872 1.4866 -0.2062 -0.0451 +38249TIP3 H226355 9.785 3.750 22.980 3.6994 -0.9254 0.0704 +38250TIP3 OH226356 11.459 9.366 23.220 0.6399 0.0052 0.1053 +38250TIP3 H126357 11.392 9.299 23.231 0.4313 0.3132 0.8078 +38250TIP3 H226358 11.520 9.350 23.293 0.3439 0.8495 0.5508 +38251TIP3 OH226359 1.852 8.236 20.283 -0.3752 0.1766 -0.0625 +38251TIP3 H126360 1.816 8.149 20.300 -1.5597 0.4480 -1.0249 +38251TIP3 H226361 1.847 8.246 20.188 2.6588 0.0994 -0.3551 +38252TIP3 OH226362 0.377 8.953 3.289 0.1592 -0.7841 -0.0481 +38252TIP3 H126363 0.453 8.947 3.231 -0.4383 0.4405 -0.9958 +38252TIP3 H226364 0.414 8.975 3.375 0.9060 -0.4940 -0.4381 +38253TIP3 OH226365 3.507 7.109 1.239 0.2218 -0.0773 0.3768 +38253TIP3 H126366 3.518 7.082 1.330 -1.9814 -0.3017 0.6223 +38253TIP3 H226367 3.482 7.202 1.244 0.8041 0.1160 -0.0628 +38254TIP3 OH226368 10.992 1.476 0.552 -0.3300 -0.6606 0.2762 +38254TIP3 H126369 11.011 1.528 0.630 1.5472 -2.2783 0.9989 +38254TIP3 H226370 10.949 1.397 0.586 -0.0893 -1.0848 -0.3877 +38255TIP3 OH226371 7.287 2.053 22.301 -0.5471 -0.0232 -0.0697 +38255TIP3 H126372 7.270 2.119 22.368 -1.4934 -0.3501 0.0256 +38255TIP3 H226373 7.201 2.017 22.281 -0.1802 -0.4404 -0.9370 +38256TIP3 OH226374 8.406 2.037 1.197 -0.1767 -0.4353 -0.2028 +38256TIP3 H126375 8.355 1.975 1.145 0.0963 -1.4359 0.6842 +38256TIP3 H226376 8.478 1.985 1.233 -0.1326 0.3081 0.8338 +38257TIP3 OH226377 6.949 7.213 23.291 0.0869 0.6619 0.3337 +38257TIP3 H126378 6.929 7.140 23.349 3.9300 1.6592 3.3212 +38257TIP3 H226379 6.877 7.275 23.305 -1.7051 -1.2222 -0.0513 +38258TIP3 OH226380 11.491 1.277 3.114 -0.3006 0.6119 -0.5724 +38258TIP3 H126381 11.408 1.302 3.155 -0.0424 1.5012 -0.5876 +38258TIP3 H226382 11.552 1.269 3.187 -0.6374 -1.1555 -0.4258 +38259TIP3 OH226383 4.223 8.571 20.063 0.2708 0.5214 0.1724 +38259TIP3 H126384 4.314 8.572 20.035 0.1361 -0.3130 -0.3411 +38259TIP3 H226385 4.227 8.577 20.158 0.8889 -0.0728 0.1923 +38260TIP3 OH226386 3.843 0.632 22.530 0.0974 -0.1781 -0.5220 +38260TIP3 H126387 3.880 0.544 22.514 -1.0375 -1.2016 1.9679 +38260TIP3 H226388 3.756 0.615 22.566 -0.2648 2.0012 -0.2714 +38261TIP3 OH226389 0.718 11.362 19.334 0.4762 -0.5191 -0.1084 +38261TIP3 H126390 0.798 11.310 19.322 0.2297 -0.3809 -3.0681 +38261TIP3 H226391 0.647 11.298 19.332 0.1998 -0.2854 -3.3865 +38262TIP3 OH226392 7.594 1.876 21.937 0.2427 -0.1065 0.2728 +38262TIP3 H126393 7.674 1.881 21.988 0.8811 -0.0260 -0.7114 +38262TIP3 H226394 7.578 1.966 21.907 0.1964 -0.2454 -0.1324 +38263TIP3 OH226395 6.319 9.201 21.025 -0.4817 0.0711 -0.6633 +38263TIP3 H126396 6.248 9.234 20.969 -0.3005 0.1538 -0.8475 +38263TIP3 H226397 6.292 9.225 21.114 -0.2426 0.9414 -0.8143 +38264TIP3 OH226398 8.766 7.207 22.309 -0.1123 0.0841 0.3897 +38264TIP3 H126399 8.701 7.271 22.336 -1.2383 -0.1935 -1.4752 +38264TIP3 H226400 8.850 7.245 22.334 -0.9292 0.7614 2.2384 +38265TIP3 OH226401 3.967 2.704 2.331 0.0966 -0.7902 -0.8121 +38265TIP3 H126402 4.007 2.749 2.406 0.1283 -3.0047 0.5797 +38265TIP3 H226403 4.029 2.716 2.260 0.7108 0.2341 -0.1383 +38266TIP3 OH226404 5.427 9.643 1.933 0.2114 0.2690 -0.4192 +38266TIP3 H126405 5.474 9.582 1.991 -0.3001 0.8866 0.6873 +38266TIP3 H226406 5.342 9.602 1.919 0.1219 0.3884 -0.2400 +38267TIP3 OH226407 10.038 7.520 3.531 0.2823 0.4321 0.1171 +38267TIP3 H126408 10.057 7.608 3.498 0.2466 0.8236 1.0957 +38267TIP3 H226409 10.090 7.462 3.476 -1.7217 0.7866 -2.3450 +38268TIP3 OH226410 6.292 3.796 1.965 0.0979 -0.0988 -0.4390 +38268TIP3 H126411 6.385 3.785 1.943 0.4398 -0.0658 0.8852 +38268TIP3 H226412 6.287 3.883 2.005 -0.4304 -0.2787 -0.1113 +38269TIP3 OH226413 6.287 3.911 22.583 0.4129 0.1972 -0.0970 +38269TIP3 H126414 6.337 3.944 22.657 2.3244 -0.0130 -1.2131 +38269TIP3 H226415 6.231 3.983 22.556 0.4080 0.5890 0.9430 +38270TIP3 OH226416 3.143 7.159 0.734 0.3320 -0.1874 -0.0106 +38270TIP3 H126417 3.121 7.184 0.823 -0.0739 0.1608 -0.2080 +38270TIP3 H226418 3.059 7.140 0.692 0.6447 -2.5777 0.3160 +38271TIP3 OH226419 5.625 9.131 1.440 0.2096 -0.1660 0.4892 +38271TIP3 H126420 5.553 9.115 1.379 0.0231 -0.2696 0.7334 +38271TIP3 H226421 5.629 9.226 1.449 2.1653 0.0807 -1.9852 +38272TIP3 OH226422 5.681 5.957 3.856 -0.0679 -0.0272 -0.0874 +38272TIP3 H126423 5.622 5.959 3.781 1.0845 2.1662 -1.0091 +38272TIP3 H226424 5.768 5.947 3.818 0.4256 -0.3073 1.0685 +38273TIP3 OH226425 4.754 6.648 0.104 -0.5636 0.1707 -0.2139 +38273TIP3 H126426 4.690 6.710 0.071 -1.5148 0.5561 2.1627 +38273TIP3 H226427 4.717 6.562 0.084 -0.4514 0.3607 -1.2923 +38274TIP3 OH226428 1.058 3.790 23.377 0.0905 -0.3549 0.2150 +38274TIP3 H126429 1.030 3.862 23.434 -0.7117 -0.2438 -0.3116 +38274TIP3 H226430 0.979 3.737 23.365 0.2390 -0.3437 -0.8456 +38275TIP3 OH226431 10.012 3.251 4.201 0.3977 -0.1756 -0.3753 +38275TIP3 H126432 10.007 3.223 4.293 -1.0258 -1.1472 -0.7264 +38275TIP3 H226433 9.936 3.212 4.159 -0.5570 2.5358 -1.3837 +38276TIP3 OH226434 9.803 7.645 1.194 0.0793 0.1163 -0.1455 +38276TIP3 H126435 9.867 7.702 1.237 0.4805 -0.0238 -0.5537 +38276TIP3 H226436 9.799 7.678 1.104 0.1934 -0.4004 -0.3405 +38277TIP3 OH226437 4.649 9.918 3.642 -0.3628 -0.5508 0.0459 +38277TIP3 H126438 4.631 9.847 3.582 0.0854 -0.1805 -0.5390 +38277TIP3 H226439 4.660 9.995 3.586 0.4719 -0.2785 0.5631 +38278TIP3 OH226440 0.029 6.516 21.545 0.3172 0.2411 0.2550 +38278TIP3 H126441 0.018 6.605 21.511 -1.8041 -0.0206 0.1368 +38278TIP3 H226442 0.123 6.498 21.535 0.2376 1.0339 -3.3975 +38279TIP3 OH226443 10.702 3.088 21.984 0.0669 -0.1314 0.7086 +38279TIP3 H126444 10.715 3.173 21.942 2.4434 -0.5165 0.5712 +38279TIP3 H226445 10.625 3.052 21.939 0.0686 1.1945 -0.4590 +38280TIP3 OH226446 0.687 11.689 22.089 0.5989 0.6886 0.0330 +38280TIP3 H126447 0.609 11.672 22.142 0.7455 0.0963 0.0655 +38280TIP3 H226448 0.654 11.706 22.001 0.5613 -2.8207 -0.7621 +38281TIP3 OH226449 4.819 5.978 4.894 0.8338 -0.0909 0.1335 +38281TIP3 H126450 4.909 5.946 4.886 0.2757 -2.0875 1.1294 +38281TIP3 H226451 4.828 6.060 4.942 2.1182 -0.3087 0.3176 +38282TIP3 OH226452 8.164 5.764 0.124 0.3490 0.7067 -0.3713 +38282TIP3 H126453 8.175 5.787 0.031 -0.9198 0.9504 -0.4858 +38282TIP3 H226454 8.182 5.670 0.127 0.0290 0.6183 -0.9425 +38283TIP3 OH226455 3.227 8.215 20.258 0.2654 0.7841 0.4045 +38283TIP3 H126456 3.221 8.170 20.174 0.7367 0.2119 0.6686 +38283TIP3 H226457 3.259 8.148 20.319 -1.7534 0.6803 1.4404 +38284TIP3 OH226458 7.334 5.096 21.549 0.3444 -0.4372 -0.1849 +38284TIP3 H126459 7.429 5.090 21.539 0.3109 0.5876 -1.4675 +38284TIP3 H226460 7.300 5.021 21.501 0.4629 0.4282 -1.6933 +38285TIP3 OH226461 3.363 9.138 19.979 0.0130 -0.0038 0.1906 +38285TIP3 H126462 3.348 9.201 20.050 1.0227 -0.7980 1.1560 +38285TIP3 H226463 3.456 9.146 19.960 0.0825 -0.9529 0.0920 +38286TIP3 OH226464 7.367 1.715 1.366 -0.4424 -0.1672 -0.3520 +38286TIP3 H126465 7.290 1.758 1.403 -0.6110 -1.3421 0.7205 +38286TIP3 H226466 7.360 1.730 1.271 -0.9546 1.3591 -0.0894 +38287TIP3 OH226467 0.733 4.658 2.995 0.2146 -0.5185 0.4696 +38287TIP3 H126468 0.726 4.574 2.950 1.7711 -1.6367 2.1634 +38287TIP3 H226469 0.807 4.648 3.055 -0.0424 1.7984 1.3119 +38288TIP3 OH226470 7.083 5.871 1.799 -0.0328 -0.5945 -0.1379 +38288TIP3 H126471 7.029 5.860 1.877 1.5017 -0.7916 0.9414 +38288TIP3 H226472 7.021 5.879 1.727 -1.4639 -1.4157 0.9729 +38289TIP3 OH226473 2.683 3.371 23.586 -0.0948 0.2909 -0.3117 +38289TIP3 H126474 2.716 3.459 23.567 -1.1237 0.4319 -1.6009 +38289TIP3 H226475 2.735 3.313 23.530 -0.8155 0.3355 -1.0626 +38290TIP3 OH226476 4.386 9.409 0.485 0.1287 -0.0730 -0.0326 +38290TIP3 H126477 4.376 9.341 0.419 0.4689 -0.2143 0.0584 +38290TIP3 H226478 4.393 9.491 0.436 -3.1792 0.2913 -0.0776 +38291TIP3 OH226479 8.241 9.604 3.114 0.0563 -0.6404 -0.2823 +38291TIP3 H126480 8.162 9.658 3.111 -0.7352 -1.7887 -0.6519 +38291TIP3 H226481 8.209 9.514 3.110 1.2543 -1.2191 1.6093 +38292TIP3 OH226482 7.188 7.502 23.278 -0.3557 -0.1932 -0.3435 +38292TIP3 H126483 7.171 7.465 23.365 -1.2560 0.5352 -0.1872 +38292TIP3 H226484 7.108 7.483 23.229 -0.3995 0.5696 -0.5868 +38293TIP3 OH226485 3.643 4.111 23.530 -0.2302 0.4737 -0.4170 +38293TIP3 H126486 3.626 4.038 23.471 -2.3951 -0.6594 1.4717 +38293TIP3 H226487 3.633 4.189 23.474 1.5545 -0.5870 -2.3318 +38294TIP3 OH226488 9.724 10.139 20.629 0.1467 -0.6110 -0.3931 +38294TIP3 H126489 9.785 10.112 20.698 0.0487 -0.5998 -0.3025 +38294TIP3 H226490 9.749 10.086 20.553 0.7714 -0.0599 -0.5865 +38295TIP3 OH226491 2.169 4.237 2.345 0.3701 0.3352 -0.0116 +38295TIP3 H126492 2.251 4.209 2.384 1.2239 1.9048 -0.5939 +38295TIP3 H226493 2.101 4.199 2.401 1.2953 -3.5540 -1.1793 +38296TIP3 OH226494 2.962 6.617 3.343 0.7354 -0.0188 0.0784 +38296TIP3 H126495 3.052 6.625 3.310 1.2447 0.6742 1.5514 +38296TIP3 H226496 2.962 6.667 3.425 -1.2702 0.8536 -0.4008 +38297TIP3 OH226497 5.608 4.589 21.146 -0.5709 0.1473 -0.2340 +38297TIP3 H126498 5.650 4.571 21.062 -1.1666 0.5755 -0.6309 +38297TIP3 H226499 5.516 4.565 21.132 -1.1867 2.4537 -0.4673 +38298TIP3 OH226500 5.845 9.284 0.458 0.1561 0.0908 -0.7225 +38298TIP3 H126501 5.877 9.295 0.548 -2.1637 2.3132 -0.0524 +38298TIP3 H226502 5.829 9.190 0.449 1.6271 -0.3286 0.7308 +38299TIP3 OH226503 1.324 6.574 3.734 -0.3130 0.1022 -0.3831 +38299TIP3 H126504 1.371 6.537 3.659 1.7757 0.1296 0.8280 +38299TIP3 H226505 1.349 6.666 3.734 -0.8051 0.2383 -0.0050 +38300TIP3 OH226506 6.164 5.194 21.310 -0.0466 -0.2351 -0.7487 +38300TIP3 H126507 6.165 5.229 21.221 1.2412 0.0372 -0.6535 +38300TIP3 H226508 6.206 5.262 21.363 1.8865 -1.5941 -0.4395 +38301TIP3 OH226509 5.929 2.887 2.921 -0.5345 -0.3138 0.2210 +38301TIP3 H126510 5.949 2.960 2.980 0.9859 -1.3440 1.0809 +38301TIP3 H226511 5.844 2.855 2.950 -0.6066 0.3018 0.7080 +38302TIP3 OH226512 0.796 7.570 1.077 -0.3133 -0.2623 -0.0275 +38302TIP3 H126513 0.844 7.605 1.002 3.1186 -0.7906 1.7262 +38302TIP3 H226514 0.820 7.628 1.149 -1.8819 -0.9741 1.1211 +38303TIP3 OH226515 10.568 10.618 3.367 0.4625 0.0542 0.1774 +38303TIP3 H126516 10.560 10.706 3.402 0.8120 1.0944 -2.1426 +38303TIP3 H226517 10.483 10.577 3.383 0.3738 0.7163 1.4667 +38304TIP3 OH226518 2.317 3.941 1.919 0.2908 -0.4710 -0.1088 +38304TIP3 H126519 2.308 3.969 1.828 -0.8247 0.3154 0.2187 +38304TIP3 H226520 2.293 4.018 1.970 0.4779 -1.0334 0.8503 +38305TIP3 OH226521 0.461 9.573 4.227 0.0928 -0.5310 0.5027 +38305TIP3 H126522 0.417 9.542 4.147 0.9256 -1.5872 0.4312 +38305TIP3 H226523 0.424 9.520 4.297 1.3136 -1.5301 0.4235 +38306TIP3 OH226524 7.725 1.328 2.656 0.2010 -0.1522 0.1274 +38306TIP3 H126525 7.719 1.334 2.752 -0.1187 -0.6434 0.1417 +38306TIP3 H226526 7.737 1.235 2.639 -1.5819 -0.3257 -0.3970 +38307TIP3 OH226527 11.625 4.979 2.623 0.6425 0.5022 0.0925 +38307TIP3 H126528 11.619 5.040 2.549 1.2163 0.0204 -0.3542 +38307TIP3 H226529 11.550 4.920 2.612 0.5040 0.6692 0.1215 +38308TIP3 OH226530 10.922 6.738 22.437 0.0768 0.5148 0.2622 +38308TIP3 H126531 10.994 6.800 22.433 1.0221 -0.4298 1.5982 +38308TIP3 H226532 10.874 6.762 22.517 -0.5644 0.5681 -0.1297 +38309TIP3 OH226533 1.428 2.152 19.803 0.6051 0.0891 0.3097 +38309TIP3 H126534 1.512 2.152 19.757 0.5090 1.9027 0.0710 +38309TIP3 H226535 1.378 2.222 19.762 -0.2955 0.3426 1.7642 +38310TIP3 OH226536 0.707 6.909 23.472 -0.1323 0.3696 -0.0523 +38310TIP3 H126537 0.726 6.843 23.538 0.8616 -0.8108 -1.4385 +38310TIP3 H226538 0.632 6.874 23.423 -0.0286 0.5794 -0.3696 +38311TIP3 OH226539 9.633 11.238 2.869 0.1143 0.2676 -0.2834 +38311TIP3 H126540 9.641 11.173 2.799 -0.8118 0.0443 -0.1985 +38311TIP3 H226541 9.644 11.188 2.950 -1.5527 0.0088 -0.1767 +38312TIP3 OH226542 6.715 7.403 2.941 -0.3542 -0.1600 0.0982 +38312TIP3 H126543 6.758 7.433 3.021 -0.0804 -0.4656 0.0658 +38312TIP3 H226544 6.786 7.371 2.886 -0.5425 0.0439 -0.2675 +38313TIP3 OH226545 5.009 10.059 4.333 -0.0560 0.3891 0.7770 +38313TIP3 H126546 5.081 10.022 4.383 0.3843 1.2466 0.8006 +38313TIP3 H226547 4.946 10.087 4.399 0.5424 1.5569 0.8953 +38314TIP3 OH226548 3.340 10.554 22.001 -0.1618 -0.3751 0.8485 +38314TIP3 H126549 3.377 10.598 22.078 0.3285 -0.2894 0.5692 +38314TIP3 H226550 3.298 10.625 21.952 1.0915 -0.1001 0.1262 +38315TIP3 OH226551 8.386 11.529 0.691 -0.2854 0.4560 0.1974 +38315TIP3 H126552 8.413 11.619 0.674 1.7463 -0.4474 -1.8806 +38315TIP3 H226553 8.461 11.489 0.735 -1.1971 -0.2454 1.1811 +38316TIP3 OH226554 7.909 6.993 22.613 -0.0653 -0.2036 -0.2489 +38316TIP3 H126555 7.844 7.061 22.630 -0.0562 0.2022 -1.7418 +38316TIP3 H226556 7.889 6.925 22.677 0.8174 1.7400 2.2703 +38317TIP3 OH226557 10.689 0.168 22.637 -0.1111 0.5979 -0.4225 +38317TIP3 H126558 10.667 0.076 22.621 1.0357 0.0296 1.0014 +38317TIP3 H226559 10.678 0.210 22.552 0.4794 -1.1032 -1.3953 +38318TIP3 OH226560 2.070 0.298 21.370 0.0866 -0.4504 0.0265 +38318TIP3 H126561 2.030 0.384 21.354 -0.6163 -0.8328 -0.3088 +38318TIP3 H226562 2.163 0.317 21.379 -0.1252 0.4281 0.5512 +38319TIP3 OH226563 9.159 7.606 21.165 -0.0203 -0.8093 0.9016 +38319TIP3 H126564 9.219 7.532 21.153 -0.6833 -1.6824 2.6789 +38319TIP3 H226565 9.076 7.575 21.129 -0.1560 -0.7120 1.1327 +38320TIP3 OH226566 4.003 7.033 1.326 1.0049 0.7350 0.3258 +38320TIP3 H126567 4.089 6.999 1.351 0.3896 -0.1391 1.3530 +38320TIP3 H226568 3.998 7.021 1.231 1.2118 -1.1647 0.5235 +38321TIP3 OH226569 1.693 10.486 3.166 0.1774 0.0005 -0.6546 +38321TIP3 H126570 1.673 10.574 3.134 -0.2310 0.0673 -0.2308 +38321TIP3 H226571 1.613 10.435 3.148 0.3196 -0.2212 -0.6683 +38322TIP3 OH226572 2.463 7.298 0.233 0.2756 -0.7951 0.7412 +38322TIP3 H126573 2.540 7.342 0.198 -0.6233 -0.9578 -1.6214 +38322TIP3 H226574 2.425 7.360 0.295 0.9397 0.3139 0.0631 +38323TIP3 OH226575 3.021 8.772 22.625 -0.5641 -0.4693 -0.0086 +38323TIP3 H126576 3.101 8.796 22.673 -0.3946 0.1236 -0.5805 +38323TIP3 H226577 2.997 8.687 22.661 0.0460 -0.4264 0.5247 +38324TIP3 OH226578 2.956 10.378 23.253 0.1152 -0.1070 -0.2204 +38324TIP3 H126579 3.048 10.390 23.228 0.3683 0.0672 0.7383 +38324TIP3 H226580 2.960 10.350 23.345 -0.5936 -3.9944 -1.1707 +38325TIP3 OH226581 4.648 11.018 20.775 -0.1599 0.3958 0.8483 +38325TIP3 H126582 4.654 10.993 20.683 -1.8155 2.0554 0.2279 +38325TIP3 H226583 4.603 10.944 20.816 0.5807 -0.3534 0.3455 +38326TIP3 OH226584 5.642 2.366 22.839 -0.2537 0.7324 -0.0871 +38326TIP3 H126585 5.566 2.350 22.783 -1.1868 1.7106 0.8547 +38326TIP3 H226586 5.664 2.458 22.824 -0.2385 0.8851 0.8009 +38327TIP3 OH226587 7.392 10.852 22.381 -0.3543 -0.2234 0.3479 +38327TIP3 H126588 7.315 10.895 22.418 -0.6078 0.0448 -0.4533 +38327TIP3 H226589 7.410 10.902 22.301 1.4161 0.5244 1.1598 +38328TIP3 OH226590 4.794 6.545 21.044 -0.3425 0.1461 0.4119 +38328TIP3 H126591 4.809 6.636 21.065 1.4402 -0.1702 0.6075 +38328TIP3 H226592 4.868 6.498 21.081 -0.1400 -1.1402 -1.4414 +38329TIP3 OH226593 3.293 0.682 0.875 -0.1192 -0.5541 -1.0204 +38329TIP3 H126594 3.312 0.747 0.942 1.1691 -0.7556 -1.1724 +38329TIP3 H226595 3.336 0.715 0.796 -1.5226 -0.3739 -1.7531 +38330TIP3 OH226596 11.049 1.851 1.551 0.5334 0.1044 0.1048 +38330TIP3 H126597 10.976 1.888 1.600 -0.0102 -0.6210 -0.1488 +38330TIP3 H226598 11.098 1.799 1.616 0.2866 -0.1790 0.0648 +38331TIP3 OH226599 6.883 11.646 21.401 0.3050 -0.2282 -0.1514 +38331TIP3 H126600 6.879 11.550 21.400 -1.6093 -0.1681 -0.3898 +38331TIP3 H226601 6.910 11.670 21.313 -0.8656 -0.5071 -0.5969 +38332TIP3 OH226602 6.761 3.366 19.724 0.1641 -0.6351 -0.0804 +38332TIP3 H126603 6.837 3.415 19.755 1.4738 -3.5531 1.7679 +38332TIP3 H226604 6.781 3.344 19.633 0.1723 0.9899 -0.4997 +38333TIP3 OH226605 6.738 10.945 22.000 0.3325 -0.0886 -0.1152 +38333TIP3 H126606 6.773 10.860 21.975 -1.1365 -0.1959 -1.9840 +38333TIP3 H226607 6.813 11.004 21.995 0.6692 -0.6262 -2.2798 +38334TIP3 OH226608 6.545 10.810 0.785 -0.2662 0.5871 -0.5824 +38334TIP3 H126609 6.610 10.809 0.715 0.2841 0.7174 -0.0750 +38334TIP3 H226610 6.533 10.718 0.808 0.5982 0.6395 0.1109 +38335TIP3 OH226611 8.120 10.273 2.881 0.0465 0.2971 -0.1986 +38335TIP3 H126612 8.108 10.179 2.868 -2.0072 0.3541 0.8036 +38335TIP3 H226613 8.099 10.287 2.973 0.6797 1.7017 -0.2422 +38336TIP3 OH226614 6.265 8.655 20.871 0.3339 -0.3382 -0.5556 +38336TIP3 H126615 6.237 8.744 20.892 -0.1828 0.1023 -2.9084 +38336TIP3 H226616 6.312 8.626 20.950 -0.4395 1.5799 0.6820 +38337TIP3 OH226617 2.101 3.281 3.513 -0.0106 0.6151 -0.2675 +38337TIP3 H126618 2.115 3.234 3.431 1.1353 1.6618 -0.6849 +38337TIP3 H226619 2.042 3.353 3.490 -0.9238 0.0329 0.1646 +38338TIP3 OH226620 7.214 1.887 2.228 0.1471 -0.7909 -0.4180 +38338TIP3 H126621 7.280 1.937 2.181 0.8971 0.0514 1.4398 +38338TIP3 H226622 7.262 1.840 2.296 -1.1155 -0.2959 0.8686 +38339TIP3 OH226623 6.309 3.222 21.316 0.0874 0.3744 -0.3714 +38339TIP3 H126624 6.300 3.314 21.292 -0.0230 0.4010 -0.2273 +38339TIP3 H226625 6.234 3.204 21.374 -0.0721 0.1123 -0.6510 +38340TIP3 OH226626 2.395 2.823 20.284 0.0490 -0.0594 0.4668 +38340TIP3 H126627 2.343 2.902 20.298 -0.9244 -0.7898 1.0153 +38340TIP3 H226628 2.422 2.829 20.192 -0.3854 0.6846 0.3816 +38341TIP3 OH226629 9.262 1.952 3.029 -0.0955 -0.4618 -0.3414 +38341TIP3 H126630 9.198 1.884 3.048 0.2959 -0.8587 -0.4481 +38341TIP3 H226631 9.346 1.915 3.055 0.1833 -0.2251 -0.8838 +38342TIP3 OH226632 9.014 1.981 21.204 0.8757 0.7114 -0.5516 +38342TIP3 H126633 9.017 2.074 21.185 -0.5006 0.7669 -0.5900 +38342TIP3 H226634 8.972 1.975 21.290 1.0475 0.1412 -0.5033 +38343TIP3 OH226635 10.004 0.101 0.817 0.3794 -0.1273 0.0936 +38343TIP3 H126636 10.079 0.102 0.877 0.5835 1.6245 -0.1554 +38343TIP3 H226637 9.927 0.104 0.875 0.5588 0.7066 0.2960 +38344TIP3 OH226638 6.166 8.895 0.845 -0.2581 0.0379 0.3198 +38344TIP3 H126639 6.166 8.805 0.813 1.5492 -0.1229 0.6622 +38344TIP3 H226640 6.095 8.898 0.909 -1.4786 -0.6416 -0.9527 +38345TIP3 OH226641 9.699 6.518 21.584 -0.6394 -0.2157 1.0894 +38345TIP3 H126642 9.641 6.564 21.646 0.5550 -1.4855 3.2641 +38345TIP3 H226643 9.651 6.438 21.562 -1.0537 0.2241 0.3596 +38346TIP3 OH226644 6.060 8.459 0.695 -0.2711 0.1942 -0.0342 +38346TIP3 H126645 6.088 8.546 0.668 -2.7855 0.6982 -1.2838 +38346TIP3 H226646 5.971 8.472 0.729 -0.8309 -1.9331 -0.5578 +38347TIP3 OH226647 9.906 6.601 1.760 0.2814 -0.2141 0.1034 +38347TIP3 H126648 9.925 6.509 1.744 1.5650 -0.2242 1.4506 +38347TIP3 H226649 9.946 6.647 1.686 0.7988 -0.6496 0.1030 +38348TIP3 OH226650 3.284 6.008 21.995 -0.2724 0.1228 -0.6045 +38348TIP3 H126651 3.196 5.970 21.998 -0.0475 -0.3437 0.8753 +38348TIP3 H226652 3.279 6.084 22.053 0.3725 -0.0885 -0.2560 +38349TIP3 OH226653 6.483 9.917 1.367 0.0595 0.0606 0.6155 +38349TIP3 H126654 6.577 9.929 1.351 0.1630 0.6044 1.5902 +38349TIP3 H226655 6.448 10.005 1.378 -0.6814 -0.1030 -0.3004 +38350TIP3 OH226656 4.923 5.545 2.334 -0.0907 0.2686 -0.0790 +38350TIP3 H126657 4.862 5.617 2.315 -0.4987 0.0461 0.3477 +38350TIP3 H226658 4.986 5.583 2.395 0.3762 0.5817 -0.7463 +38351TIP3 OH226659 5.963 10.239 20.022 -0.1162 -0.0041 0.2864 +38351TIP3 H126660 6.008 10.297 20.083 -1.4868 2.3826 -0.8110 +38351TIP3 H226661 5.874 10.274 20.017 -0.9841 -2.1607 -0.5750 +38352TIP3 OH226662 9.691 4.038 21.773 0.4043 -0.0481 -0.4934 +38352TIP3 H126663 9.624 4.086 21.725 2.0925 2.2932 -0.6864 +38352TIP3 H226664 9.771 4.053 21.722 1.5907 -0.3414 1.2297 +38353TIP3 OH226665 1.702 1.637 20.620 -0.0670 0.0958 0.2371 +38353TIP3 H126666 1.698 1.595 20.706 -1.5432 -0.2733 0.0110 +38353TIP3 H226667 1.794 1.630 20.594 0.4093 0.2314 1.7814 +38354TIP3 OH226668 11.700 3.650 2.250 -0.2998 0.0373 0.1451 +38354TIP3 H126669 11.663 3.727 2.206 0.4739 0.3240 -0.0303 +38354TIP3 H226670 11.648 3.640 2.330 -0.8606 0.3144 -0.1800 +38355TIP3 OH226671 8.729 2.394 2.036 -0.0747 -0.1821 -0.1935 +38355TIP3 H126672 8.753 2.477 1.994 -0.9765 -0.0596 -0.4959 +38355TIP3 H226673 8.672 2.420 2.108 -1.0400 -0.5775 -0.7985 +38356TIP3 OH226674 4.605 10.960 21.898 0.1084 0.1495 -0.0474 +38356TIP3 H126675 4.588 10.978 21.991 -0.3731 -0.4743 -0.0053 +38356TIP3 H226676 4.556 11.027 21.851 -1.9929 -1.1735 0.0889 +38357TIP3 OH226677 7.332 10.880 3.294 0.3775 -0.5592 0.1201 +38357TIP3 H126678 7.414 10.914 3.258 -0.1232 -0.5100 -1.0302 +38357TIP3 H226679 7.308 10.942 3.362 0.5516 0.2463 -0.5350 +38358TIP3 OH226680 9.846 1.740 2.431 -0.0949 -0.0156 -0.0164 +38358TIP3 H126681 9.808 1.827 2.433 -1.8446 -0.7207 2.3126 +38358TIP3 H226682 9.798 1.694 2.362 0.8916 0.8319 -1.3049 +38359TIP3 OH226683 1.208 10.566 1.862 -0.4065 0.1688 -0.4789 +38359TIP3 H126684 1.163 10.630 1.918 -1.7610 0.7295 -2.1333 +38359TIP3 H226685 1.137 10.518 1.819 0.6050 -0.7795 -1.1191 +38360TIP3 OH226686 0.734 0.336 2.340 0.0066 -0.0171 0.0642 +38360TIP3 H126687 0.787 0.396 2.393 -0.8921 -0.4998 1.5636 +38360TIP3 H226688 0.669 0.392 2.298 1.2880 0.4983 -1.3398 +38361TIP3 OH226689 5.211 5.791 18.893 -0.2632 0.0005 0.3498 +38361TIP3 H126690 5.264 5.822 18.967 -0.4090 2.3656 -0.4275 +38361TIP3 H226691 5.275 5.762 18.828 0.5179 4.6747 -1.3919 +38362TIP3 OH226692 3.872 4.873 20.866 0.3175 0.3160 0.6702 +38362TIP3 H126693 3.886 4.811 20.795 1.7407 -0.2420 1.3915 +38362TIP3 H226694 3.886 4.959 20.827 -2.3818 0.2955 -0.5065 +38363TIP3 OH226695 3.105 3.024 21.996 -0.5532 -0.2600 0.3224 +38363TIP3 H126696 3.045 2.949 22.000 -0.6696 -0.1007 1.8427 +38363TIP3 H226697 3.192 2.986 22.007 -0.6129 -0.1762 1.1022 +38364TIP3 OH226698 2.268 1.789 23.217 -0.0026 0.3220 -0.0618 +38364TIP3 H126699 2.291 1.697 23.205 1.6400 0.5824 0.8949 +38364TIP3 H226700 2.281 1.828 23.130 -1.6113 -0.4877 -0.7109 +38365TIP3 OH226701 2.111 10.276 20.282 -0.4829 0.0231 0.2375 +38365TIP3 H126702 2.091 10.236 20.198 -1.4638 -0.0003 0.4717 +38365TIP3 H226703 2.026 10.298 20.319 -0.0196 1.1513 0.6819 +38366TIP3 OH226704 10.301 11.512 22.296 -0.4424 -0.1851 0.7562 +38366TIP3 H126705 10.352 11.492 22.375 -1.0133 -2.4394 0.6266 +38366TIP3 H226706 10.343 11.462 22.226 0.8568 2.7909 -0.7643 +38367TIP3 OH226707 3.777 3.361 22.243 -0.2704 0.0101 -0.3381 +38367TIP3 H126708 3.736 3.430 22.296 -4.1511 -0.3222 -2.5325 +38367TIP3 H226709 3.762 3.281 22.294 0.5124 0.2358 0.2781 +38368TIP3 OH226710 0.170 10.482 0.670 -0.4295 0.2661 -0.6484 +38368TIP3 H126711 0.090 10.442 0.702 -1.3306 0.3808 -2.6027 +38368TIP3 H226712 0.235 10.412 0.673 -0.5447 0.1930 1.0202 +38369TIP3 OH226713 10.897 1.357 21.953 0.0284 0.0779 -0.4732 +38369TIP3 H126714 10.949 1.296 21.901 1.8115 1.6844 -0.6759 +38369TIP3 H226715 10.809 1.318 21.955 0.4425 -1.1550 -2.7590 +38370TIP3 OH226716 4.148 7.335 22.797 0.3522 -0.8847 0.9434 +38370TIP3 H126717 4.106 7.252 22.772 -1.8070 1.0142 -2.3817 +38370TIP3 H226718 4.228 7.338 22.745 -1.4990 0.6729 -2.0825 +38371TIP3 OH226719 8.454 0.463 2.938 0.1009 0.1470 -0.8893 +38371TIP3 H126720 8.428 0.463 3.030 0.3660 -0.8579 -0.7937 +38371TIP3 H226721 8.371 0.456 2.890 -0.1723 2.2870 -0.8214 +38372TIP3 OH226722 1.907 11.006 21.400 -0.5504 0.0210 -0.0954 +38372TIP3 H126723 1.864 10.930 21.439 -0.2351 -0.1026 0.0129 +38372TIP3 H226724 1.888 11.078 21.461 -0.5543 -0.0458 -0.0169 +38373TIP3 OH226725 4.972 8.583 20.343 0.0407 -0.2878 -0.1239 +38373TIP3 H126726 5.032 8.657 20.348 -0.7803 0.5937 -2.2063 +38373TIP3 H226727 5.005 8.521 20.409 2.6017 0.5718 -0.4752 +38374TIP3 OH226728 9.260 2.574 23.459 0.2178 -0.4083 0.3045 +38374TIP3 H126729 9.325 2.505 23.469 -0.3858 -1.1052 -0.4897 +38374TIP3 H226730 9.311 2.654 23.449 0.9643 -0.9745 -0.5504 +38375TIP3 OH226731 6.935 4.056 22.877 -0.4032 -0.3383 0.5988 +38375TIP3 H126732 7.001 3.993 22.847 1.9421 1.9369 0.6008 +38375TIP3 H226733 6.903 4.097 22.796 -1.1246 -0.7685 0.6602 +38376TIP3 OH226734 2.590 7.418 1.664 -0.3296 -0.2175 -0.0220 +38376TIP3 H126735 2.591 7.418 1.759 1.0986 -0.2861 -0.0214 +38376TIP3 H226736 2.499 7.399 1.641 -1.1140 1.6138 1.3123 +38377TIP3 OH226737 8.637 4.936 22.293 -0.2723 0.0837 -0.2480 +38377TIP3 H126738 8.689 4.933 22.373 -0.8021 -0.1425 0.0918 +38377TIP3 H226739 8.585 5.016 22.301 0.7323 0.8361 -1.0428 +38378TIP3 OH226740 6.251 5.031 19.762 0.5408 -0.8470 -0.4293 +38378TIP3 H126741 6.158 5.051 19.751 0.3238 -1.0056 0.9384 +38378TIP3 H226742 6.265 4.952 19.709 0.1633 -0.2173 -1.5045 +38379TIP3 OH226743 11.205 9.396 1.489 -0.8407 -0.3534 -0.4617 +38379TIP3 H126744 11.180 9.444 1.568 -1.2059 -0.2607 -0.6319 +38379TIP3 H226745 11.179 9.306 1.506 -0.5487 -0.4108 -0.3144 +38380TIP3 OH226746 6.056 9.914 20.730 0.1454 -0.4950 -0.4731 +38380TIP3 H126747 6.033 10.006 20.743 1.9526 0.0884 -0.9961 +38380TIP3 H226748 6.062 9.877 20.818 1.5249 0.4893 -0.1250 +38381TIP3 OH226749 9.371 5.267 23.054 0.6804 0.4637 0.1289 +38381TIP3 H126750 9.403 5.213 22.982 0.1015 0.4704 -0.1310 +38381TIP3 H226751 9.416 5.351 23.042 1.1047 0.2446 0.1765 +38382TIP3 OH226752 1.642 9.691 0.088 -0.3101 -0.1056 -0.0577 +38382TIP3 H126753 1.564 9.635 0.087 -0.1552 -0.3457 0.4974 +38382TIP3 H226754 1.629 9.747 0.165 0.0815 -0.1701 0.0542 +38383TIP3 OH226755 5.596 7.634 21.429 -0.2370 -0.5721 0.0386 +38383TIP3 H126756 5.664 7.685 21.473 -1.2093 1.1492 -0.3638 +38383TIP3 H226757 5.627 7.627 21.339 1.2691 -3.2353 0.6755 +38384TIP3 OH226758 4.808 4.807 23.180 0.1146 -0.3605 -0.5882 +38384TIP3 H126759 4.898 4.785 23.156 -0.9273 -3.8335 -1.9130 +38384TIP3 H226760 4.799 4.780 23.271 -0.1837 -2.4179 -1.1839 +38385TIP3 OH226761 0.506 7.084 0.969 0.4958 -0.2047 0.1801 +38385TIP3 H126762 0.423 7.045 0.997 0.1193 0.1924 -0.3531 +38385TIP3 H226763 0.480 7.164 0.924 1.0920 -0.6354 -0.9733 +38386TIP3 OH226764 11.506 4.089 1.860 0.0519 -0.4661 -0.5226 +38386TIP3 H126765 11.539 4.174 1.830 -0.0509 -0.1286 0.2756 +38386TIP3 H226766 11.481 4.105 1.952 -2.0201 -0.7702 -0.9711 +38387TIP3 OH226767 8.725 5.225 2.070 0.3119 0.2498 0.2638 +38387TIP3 H126768 8.795 5.171 2.032 0.4841 0.9103 -0.3835 +38387TIP3 H226769 8.745 5.228 2.163 0.1719 -0.9840 0.3488 +38388TIP3 OH226770 9.718 1.908 3.476 -0.2259 0.0652 0.3848 +38388TIP3 H126771 9.784 1.880 3.540 0.1450 0.7154 0.2879 +38388TIP3 H226772 9.730 1.848 3.402 0.3147 0.2356 0.3327 +38389TIP3 OH226773 7.190 3.561 20.914 0.3427 0.6727 -0.5222 +38389TIP3 H126774 7.169 3.479 20.869 -0.1828 0.0773 0.7382 +38389TIP3 H226775 7.274 3.588 20.879 1.3600 -1.3211 0.2230 +38390TIP3 OH226776 1.681 3.209 3.236 -0.0771 -0.4894 0.5835 +38390TIP3 H126777 1.764 3.207 3.188 0.1754 -1.6633 1.0382 +38390TIP3 H226778 1.614 3.199 3.168 0.2242 -1.0224 0.3577 +38391TIP3 OH226779 10.534 2.721 4.037 0.5737 0.2607 0.0770 +38391TIP3 H126780 10.469 2.658 4.067 0.0695 0.9602 0.4987 +38391TIP3 H226781 10.569 2.760 4.117 -0.4910 1.8539 -0.1740 +38392TIP3 OH226782 1.796 6.639 2.044 0.0496 0.2408 0.2669 +38392TIP3 H126783 1.887 6.661 2.020 0.2369 -1.2485 -0.5251 +38392TIP3 H226784 1.785 6.676 2.131 2.2970 -1.6761 1.5095 +38393TIP3 OH226785 6.359 6.219 1.753 -0.0172 -0.4635 0.1077 +38393TIP3 H126786 6.405 6.252 1.830 -0.6612 1.0017 -0.1059 +38393TIP3 H226787 6.276 6.186 1.788 0.0993 -0.7015 0.1612 +38394TIP3 OH226788 8.170 1.032 22.134 0.9919 0.1382 -0.0670 +38394TIP3 H126789 8.087 1.058 22.096 0.4277 0.4603 1.3266 +38394TIP3 H226790 8.168 1.066 22.224 0.7406 -3.4761 1.4897 +38395TIP3 OH226791 10.339 7.371 1.105 -0.1774 -0.0582 0.1356 +38395TIP3 H126792 10.314 7.457 1.139 -0.1969 0.7805 -1.8806 +38395TIP3 H226793 10.257 7.321 1.105 -0.8283 0.9265 -1.4140 +38396TIP3 OH226794 8.497 1.486 21.377 -0.2969 0.4973 0.2062 +38396TIP3 H126795 8.533 1.523 21.297 -0.2156 0.4928 0.2393 +38396TIP3 H226796 8.403 1.483 21.363 -0.1766 -0.8775 -0.4752 +38397TIP3 OH226797 1.434 0.215 19.922 0.1092 -0.0164 0.0755 +38397TIP3 H126798 1.457 0.221 20.015 -2.4780 2.0459 0.7110 +38397TIP3 H226799 1.340 0.233 19.919 -0.0380 -0.7459 -2.9014 +38398TIP3 OH226800 5.534 7.525 22.418 0.1118 -0.0164 -0.0176 +38398TIP3 H126801 5.547 7.431 22.405 -2.1367 -0.2530 -1.1242 +38398TIP3 H226802 5.615 7.556 22.458 1.9387 -1.9179 -2.0540 +38399TIP3 OH226803 5.527 11.304 0.490 -0.2926 -0.2870 0.0730 +38399TIP3 H126804 5.500 11.216 0.517 -1.1729 0.1807 0.7396 +38399TIP3 H226805 5.576 11.338 0.564 2.1882 -1.0975 -1.0873 +38400TIP3 OH226806 4.017 6.598 1.281 0.5439 -0.7994 -0.0150 +38400TIP3 H126807 4.099 6.639 1.307 0.3259 -1.0871 1.1987 +38400TIP3 H226808 4.041 6.508 1.260 0.7345 -0.5432 -0.9352 +38401TIP3 OH226809 5.323 3.357 22.407 0.0469 -0.3253 -0.1691 +38401TIP3 H126810 5.262 3.283 22.400 -0.1876 -0.2457 0.8994 +38401TIP3 H226811 5.319 3.399 22.321 0.0705 -1.4663 -0.7476 +38402TIP3 OH226812 2.124 8.148 1.197 0.7179 0.1316 -0.2214 +38402TIP3 H126813 2.090 8.059 1.209 0.1610 0.2942 -0.5126 +38402TIP3 H226814 2.062 8.203 1.244 1.3266 0.3331 0.3595 +38403TIP3 OH226815 4.683 11.320 1.008 -0.0071 -0.2014 -0.2080 +38403TIP3 H126816 4.602 11.274 0.985 -0.0037 -0.7825 0.8982 +38403TIP3 H226817 4.656 11.412 1.016 -0.2973 -0.2005 -1.0316 +38404TIP3 OH226818 10.221 3.609 23.301 0.7110 -0.4967 0.0535 +38404TIP3 H126819 10.176 3.681 23.344 0.9900 -0.4633 0.2882 +38404TIP3 H226820 10.176 3.530 23.332 1.7945 -0.5858 1.5368 +38405TIP3 OH226821 3.324 0.785 21.641 -0.3581 0.4949 0.0390 +38405TIP3 H126822 3.368 0.870 21.638 0.7443 0.0175 1.3264 +38405TIP3 H226823 3.245 0.796 21.588 0.3588 1.9570 -0.7825 +38406TIP3 OH226824 2.037 2.438 19.316 -0.1102 -0.1865 0.1152 +38406TIP3 H126825 2.090 2.472 19.244 1.8813 -2.2798 0.4801 +38406TIP3 H226826 1.956 2.409 19.274 -0.5682 1.9957 -0.6463 +38407TIP3 OH226827 4.315 4.929 3.554 0.6102 0.0253 0.1400 +38407TIP3 H126828 4.303 4.885 3.470 0.0568 -0.1533 0.3106 +38407TIP3 H226829 4.284 4.865 3.619 -2.1042 1.3686 0.2836 +38408TIP3 OH226830 7.504 4.959 21.175 0.1188 -0.2302 -0.0094 +38408TIP3 H126831 7.555 4.965 21.094 4.6249 -0.7514 2.4749 +38408TIP3 H226832 7.488 4.866 21.186 0.7403 -0.2984 0.3486 +38409TIP3 OH226833 6.425 7.729 3.052 -0.0612 -0.1869 0.1166 +38409TIP3 H126834 6.499 7.677 3.082 2.0986 2.2304 -0.7238 +38409TIP3 H226835 6.404 7.786 3.126 -0.5549 -0.3148 0.0767 +38410TIP3 OH226836 10.333 0.285 0.883 -0.1570 0.5518 -0.1404 +38410TIP3 H126837 10.267 0.342 0.843 -1.5399 -0.4806 0.5747 +38410TIP3 H226838 10.399 0.345 0.917 -0.7665 1.6312 -0.7870 +38411TIP3 OH226839 5.224 1.849 1.822 0.0064 -0.6482 0.2489 +38411TIP3 H126840 5.138 1.892 1.812 0.1658 -0.1258 1.0098 +38411TIP3 H226841 5.258 1.844 1.732 -1.3411 -2.0024 -0.2319 +38412TIP3 OH226842 4.272 9.685 0.269 -0.2352 0.1443 -0.4751 +38412TIP3 H126843 4.333 9.614 0.249 -1.3897 -1.0411 0.0338 +38412TIP3 H226844 4.216 9.691 0.192 -0.8355 -0.2809 -0.0883 +38413TIP3 OH226845 11.667 7.918 21.605 -0.6027 -0.7536 -0.2158 +38413TIP3 H126846 11.649 7.824 21.602 0.0881 -0.8719 -0.7052 +38413TIP3 H226847 11.612 7.950 21.677 -0.3429 -1.6364 0.3915 +38414TIP3 OH226848 5.392 9.320 3.166 -0.0292 -0.3304 0.7033 +38414TIP3 H126849 5.370 9.413 3.176 -2.3075 -0.6634 -0.4942 +38414TIP3 H226850 5.416 9.312 3.074 -0.6496 -1.0414 0.5915 +38415TIP3 OH226851 6.888 8.703 23.171 -0.2105 0.1264 -0.2714 +38415TIP3 H126852 6.983 8.697 23.167 -0.2943 -1.0469 -0.6633 +38415TIP3 H226853 6.860 8.623 23.215 -0.8487 1.9595 3.0037 +38416TIP3 OH226854 2.475 1.600 1.419 0.3010 0.2306 0.6041 +38416TIP3 H126855 2.493 1.543 1.344 -0.6819 0.4983 0.1462 +38416TIP3 H226856 2.396 1.563 1.458 -0.2400 1.1700 0.4108 +38417TIP3 OH226857 10.983 6.594 1.788 0.5629 0.2389 0.1111 +38417TIP3 H126858 10.902 6.604 1.838 0.9940 -1.0890 1.1437 +38417TIP3 H226859 10.969 6.517 1.734 1.1100 0.0184 0.2706 +38418TIP3 OH226860 3.766 1.467 1.977 -0.8959 0.1201 0.2461 +38418TIP3 H126861 3.806 1.385 1.950 -1.4115 -0.0281 -0.0735 +38418TIP3 H226862 3.840 1.526 1.992 -0.4277 -0.8156 1.9392 +38419TIP3 OH226863 3.881 5.811 20.233 -0.4060 0.0405 -0.6918 +38419TIP3 H126864 3.830 5.792 20.154 -1.5069 -0.6332 0.1622 +38419TIP3 H226865 3.916 5.727 20.260 -2.7286 -0.3916 1.3428 +38420TIP3 OH226866 9.505 3.705 1.626 -0.0598 -0.2265 0.0126 +38420TIP3 H126867 9.467 3.780 1.671 -0.1957 0.1642 -0.7264 +38420TIP3 H226868 9.513 3.734 1.535 0.1206 -1.0199 -0.2317 +38421TIP3 OH226869 1.834 10.479 2.610 0.5666 -0.6697 0.3243 +38421TIP3 H126870 1.821 10.473 2.516 2.2220 -2.9399 0.1574 +38421TIP3 H226871 1.898 10.549 2.622 2.1403 -1.9097 -0.5007 +38422TIP3 OH226872 0.099 5.250 20.382 -0.5801 0.3174 -0.0884 +38422TIP3 H126873 0.083 5.343 20.367 -0.0224 0.3051 -0.8916 +38422TIP3 H226874 0.052 5.206 20.312 0.2807 0.0966 -0.5507 +38423TIP3 OH226875 10.711 2.657 20.794 -0.4211 -0.0729 -0.0871 +38423TIP3 H126876 10.717 2.705 20.876 -0.6692 -0.9923 0.4882 +38423TIP3 H226877 10.755 2.713 20.730 0.0065 0.5417 0.7239 +38424TIP3 OH226878 7.135 0.667 22.471 -0.0016 -0.0712 0.3264 +38424TIP3 H126879 7.160 0.691 22.560 0.6010 0.0943 0.1135 +38424TIP3 H226880 7.218 0.659 22.424 -0.3536 3.4294 -1.1797 +38425TIP3 OH226881 8.626 5.180 2.965 -0.0495 -0.2773 -0.0551 +38425TIP3 H126882 8.675 5.124 3.025 0.4271 0.3534 0.1568 +38425TIP3 H226883 8.548 5.206 3.015 0.3055 0.1799 0.2702 +38426TIP3 OH226884 9.308 2.666 2.665 0.0046 0.0308 -0.2010 +38426TIP3 H126885 9.268 2.596 2.613 0.6969 0.7557 -1.7524 +38426TIP3 H226886 9.255 2.669 2.745 -1.3957 -0.8043 -1.0501 +38427TIP3 OH226887 7.097 5.210 0.735 0.6823 -0.0393 -0.2566 +38427TIP3 H126888 7.076 5.274 0.803 -0.5747 -1.5182 0.8082 +38427TIP3 H226889 7.192 5.204 0.736 0.6554 -0.9259 2.2766 +38428TIP3 OH226890 0.437 11.508 0.795 0.2424 0.3856 -0.1205 +38428TIP3 H126891 0.418 11.498 0.702 -1.3213 -1.0363 0.3056 +38428TIP3 H226892 0.505 11.443 0.813 -2.4415 -2.5013 0.4918 +38429TIP3 OH226893 8.339 7.832 19.520 -0.1341 0.1427 -0.1676 +38429TIP3 H126894 8.266 7.873 19.473 -0.2003 -0.8623 -0.9560 +38429TIP3 H226895 8.398 7.801 19.452 0.6657 0.2613 0.4521 +38430TIP3 OH226896 10.334 5.981 19.893 -0.3417 -0.0438 0.1534 +38430TIP3 H126897 10.379 5.956 19.813 1.4562 1.5618 0.5782 +38430TIP3 H226898 10.312 5.898 19.935 0.2385 -0.9021 -1.1696 +38431TIP3 OH226899 4.784 3.522 23.531 -0.8756 0.0971 -0.4453 +38431TIP3 H126900 4.747 3.597 23.578 -0.0539 -0.2533 0.8017 +38431TIP3 H226901 4.860 3.557 23.485 -0.2365 -0.0306 0.4846 +38432TIP3 OH226902 0.096 2.750 3.058 0.2263 0.1433 0.6763 +38432TIP3 H126903 0.105 2.825 3.117 -1.9795 -0.0966 1.4115 +38432TIP3 H226904 0.016 2.768 3.008 -0.2686 -1.6090 0.7593 +38433TIP3 OH226905 8.373 6.598 23.429 0.4904 0.5593 0.2713 +38433TIP3 H126906 8.456 6.549 23.423 -0.0861 -0.5268 0.8198 +38433TIP3 H226907 8.357 6.606 23.523 0.1115 1.0210 0.1684 +38434TIP3 OH226908 4.071 8.322 3.142 0.0001 -0.6137 0.1256 +38434TIP3 H126909 4.031 8.403 3.172 1.5425 0.3673 -0.3184 +38434TIP3 H226910 4.050 8.318 3.049 -2.7651 -2.4305 0.7130 +38435TIP3 OH226911 0.444 4.780 3.031 0.3285 0.3253 0.1393 +38435TIP3 H126912 0.538 4.778 3.049 0.6810 1.4290 -1.3484 +38435TIP3 H226913 0.429 4.708 2.970 0.7542 1.7031 -1.6953 +38436TIP3 OH226914 11.165 10.043 2.436 0.3138 -0.4240 0.4042 +38436TIP3 H126915 11.168 10.097 2.357 -0.1142 -2.3910 -1.0308 +38436TIP3 H226916 11.191 10.102 2.506 -1.4429 2.0021 -0.8364 +38437TIP3 OH226917 3.519 6.618 23.015 0.0864 0.5367 0.4253 +38437TIP3 H126918 3.446 6.676 23.034 -0.9272 -0.8211 0.8257 +38437TIP3 H226919 3.507 6.593 22.923 -0.5759 -0.4905 0.7701 +38438TIP3 OH226920 5.516 10.926 20.062 -0.8431 -0.0639 0.1387 +38438TIP3 H126921 5.508 11.019 20.041 -1.4661 -0.3209 -0.8209 +38438TIP3 H226922 5.426 10.896 20.075 -0.6491 -0.5471 0.4206 +38439TIP3 OH226923 9.775 8.399 23.226 -0.3417 0.4227 -0.4358 +38439TIP3 H126924 9.748 8.418 23.316 -0.3446 -1.5646 0.0400 +38439TIP3 H226925 9.854 8.345 23.236 -0.2455 0.3186 -1.6317 +38440TIP3 OH226926 10.934 9.971 3.328 0.7184 -0.0377 0.2399 +38440TIP3 H126927 10.907 10.054 3.288 -2.7276 -0.9466 0.3290 +38440TIP3 H226928 10.867 9.953 3.394 1.5025 -2.7468 0.4341 +38441TIP3 OH226929 8.074 4.342 20.265 -0.2312 0.0536 -0.2665 +38441TIP3 H126930 8.134 4.387 20.205 0.2131 0.7560 0.6892 +38441TIP3 H226931 8.113 4.256 20.280 0.0212 0.1418 -0.4211 +38442TIP3 OH226932 3.305 9.791 19.830 0.6261 -0.0888 -0.1417 +38442TIP3 H126933 3.309 9.698 19.848 -1.9040 -0.8852 -2.9273 +38442TIP3 H226934 3.384 9.809 19.777 1.4464 -0.4344 0.9257 +38443TIP3 OH226935 3.585 5.344 20.347 -0.6251 -0.7669 -0.3255 +38443TIP3 H126936 3.532 5.314 20.273 1.4528 -0.4273 -2.0456 +38443TIP3 H226937 3.675 5.343 20.314 0.3579 -0.2979 2.1225 +38444TIP3 OH226938 3.042 3.106 20.033 -0.0975 -0.2595 -0.9346 +38444TIP3 H126939 2.967 3.047 20.022 0.5973 -1.2206 -0.6619 +38444TIP3 H226940 3.055 3.111 20.127 -0.5482 0.8759 -0.9154 +38445TIP3 OH226941 9.719 3.989 0.889 -0.2807 0.1364 -0.2717 +38445TIP3 H126942 9.675 4.052 0.831 -1.4986 -1.3793 -1.0738 +38445TIP3 H226943 9.724 3.909 0.837 0.1113 -0.7988 1.1582 +38446TIP3 OH226944 4.865 0.967 22.351 -0.0381 0.3817 0.3774 +38446TIP3 H126945 4.783 0.925 22.378 -0.5198 1.1057 0.0820 +38446TIP3 H226946 4.887 1.024 22.424 0.3475 -0.0014 0.5648 +38447TIP3 OH226947 4.852 5.204 0.537 -0.3568 0.5521 -0.0371 +38447TIP3 H126948 4.773 5.208 0.483 0.4477 1.3475 -1.2096 +38447TIP3 H226949 4.922 5.179 0.476 -0.0350 -2.6463 1.4023 +38448TIP3 OH226950 9.836 0.539 2.442 0.2368 0.8962 -0.0844 +38448TIP3 H126951 9.774 0.594 2.395 2.4492 3.1638 -0.5946 +38448TIP3 H226952 9.839 0.576 2.530 0.7185 0.6881 -0.0076 +38449TIP3 OH226953 11.514 10.208 19.387 -0.0189 0.1009 0.5115 +38449TIP3 H126954 11.508 10.115 19.366 0.8735 0.1203 0.1284 +38449TIP3 H226955 11.596 10.236 19.347 0.8178 0.5723 2.4773 +38450TIP3 OH226956 3.419 9.326 3.638 0.0346 -0.9665 -0.6462 +38450TIP3 H126957 3.486 9.301 3.701 0.5206 -0.5280 -0.9787 +38450TIP3 H226958 3.336 9.310 3.684 0.2704 -3.6003 -1.0105 +38451TIP3 OH226959 7.588 10.722 2.357 0.5471 -0.0668 0.4277 +38451TIP3 H126960 7.493 10.729 2.352 0.6551 1.4972 -0.0030 +38451TIP3 H226961 7.611 10.650 2.299 -0.3058 0.2213 -0.2761 +38452TIP3 OH226962 4.343 3.460 0.410 0.5202 0.1543 -0.2574 +38452TIP3 H126963 4.257 3.444 0.371 0.7547 -1.0489 -0.3351 +38452TIP3 H226964 4.404 3.413 0.352 1.0955 0.0220 0.4412 +38453TIP3 OH226965 0.775 4.363 2.667 -0.2291 -0.2379 -0.1277 +38453TIP3 H126966 0.807 4.275 2.650 0.8711 -0.0145 0.6402 +38453TIP3 H226967 0.814 4.416 2.598 -0.1714 -0.2202 -0.0824 +38454TIP3 OH226968 1.496 1.063 20.401 -0.2996 0.0044 -0.1829 +38454TIP3 H126969 1.475 1.054 20.494 -0.1729 0.4592 -0.1039 +38454TIP3 H226970 1.502 1.158 20.387 -0.6159 -0.0495 -0.7234 +38455TIP3 OH226971 10.400 3.069 2.867 0.1573 -0.3299 0.1314 +38455TIP3 H126972 10.486 3.033 2.885 -1.5281 -2.4891 5.6142 +38455TIP3 H226973 10.406 3.161 2.894 0.7057 -0.5246 0.6845 +38456TIP3 OH226974 5.234 9.897 2.037 0.1990 0.0742 0.3495 +38456TIP3 H126975 5.300 9.827 2.029 -1.2760 -1.2328 -1.0030 +38456TIP3 H226976 5.185 9.874 2.116 1.3339 1.0801 1.3902 +38457TIP3 OH226977 10.625 4.472 19.824 -0.3098 0.2932 0.8099 +38457TIP3 H126978 10.548 4.523 19.848 0.4301 1.0361 1.7013 +38457TIP3 H226979 10.671 4.527 19.760 -1.0411 -0.6179 -0.5385 +38458TIP3 OH226980 2.372 7.674 1.884 -0.3596 -0.0868 0.9917 +38458TIP3 H126981 2.291 7.666 1.834 -0.5076 -0.1872 1.2484 +38458TIP3 H226982 2.347 7.720 1.964 -0.3202 -0.8355 1.4396 +38459TIP3 OH226983 2.919 6.172 1.930 0.9695 -0.3005 0.3843 +38459TIP3 H126984 2.951 6.084 1.949 0.7780 -0.7317 -1.1432 +38459TIP3 H226985 2.861 6.160 1.855 0.0690 0.9848 0.8469 +38460TIP3 OH226986 8.488 10.210 21.168 -0.7949 0.7461 -0.2393 +38460TIP3 H126987 8.490 10.152 21.243 0.5199 0.1617 -0.6881 +38460TIP3 H226988 8.469 10.153 21.093 -0.1440 0.9716 -0.5935 +38461TIP3 OH226989 9.632 8.028 22.603 0.1815 0.3840 -0.4610 +38461TIP3 H126990 9.641 8.122 22.591 0.4833 0.4839 0.4619 +38461TIP3 H226991 9.660 7.990 22.520 0.4465 1.0866 -0.6980 +38462TIP3 OH226992 11.206 3.630 22.322 0.4238 0.1600 -0.0531 +38462TIP3 H126993 11.292 3.670 22.328 0.7380 -0.5988 0.7144 +38462TIP3 H226994 11.196 3.607 22.230 0.2568 1.9034 -0.5118 +38463TIP3 OH226995 0.130 10.564 2.308 0.2253 0.6795 0.0756 +38463TIP3 H126996 0.103 10.651 2.280 -0.6785 -0.0152 -1.3275 +38463TIP3 H226997 0.219 10.554 2.274 -1.0175 -0.3482 -3.3112 +38464TIP3 OH226998 8.095 7.042 21.102 0.1582 0.4528 -0.1786 +38464TIP3 H126999 8.144 7.004 21.029 0.5033 -0.0470 0.3089 +38464TIP3 H227000 8.007 7.058 21.066 0.5316 0.8991 -0.9109 +38465TIP3 OH227001 6.615 0.131 2.520 0.0325 0.1675 -0.3720 +38465TIP3 H127002 6.619 0.194 2.592 -1.0772 0.6193 -0.6902 +38465TIP3 H227003 6.679 0.064 2.544 -0.0617 0.4928 0.8612 +38466TIP3 OH227004 5.684 3.428 1.828 -0.2521 -0.2411 -0.5133 +38466TIP3 H127005 5.732 3.346 1.815 -0.3614 -0.3204 -0.4265 +38466TIP3 H227006 5.594 3.400 1.844 -0.7383 -0.0155 -2.5656 +38467TIP3 OH227007 9.245 8.842 1.994 0.4672 0.6141 0.3206 +38467TIP3 H127008 9.306 8.900 2.040 1.1440 -0.2219 0.4917 +38467TIP3 H227009 9.253 8.758 2.038 1.0106 -0.1648 -1.1845 +38468TIP3 OH227010 11.612 10.520 3.397 -0.4722 0.6036 0.5013 +38468TIP3 H127011 11.534 10.468 3.377 -0.0834 -0.0996 0.7584 +38468TIP3 H227012 11.682 10.455 3.408 0.6032 1.2975 -1.6149 +38469TIP3 OH227013 9.066 10.872 4.189 0.1973 -0.4851 0.1370 +38469TIP3 H127014 9.126 10.799 4.204 -0.5595 -1.2749 -0.6203 +38469TIP3 H227015 8.981 10.840 4.219 -0.2893 -0.1938 -0.8949 +38470TIP3 OH227016 0.952 6.506 21.923 -0.3165 -0.0978 -0.0878 +38470TIP3 H127017 1.011 6.504 21.998 -1.5021 0.0353 0.8884 +38470TIP3 H227018 0.867 6.478 21.959 -1.0764 0.6754 -1.2150 +38471TIP3 OH227019 7.216 0.164 2.425 0.1614 0.1420 -0.4768 +38471TIP3 H127020 7.228 0.077 2.387 0.5720 -0.0829 0.1599 +38471TIP3 H227021 7.202 0.148 2.519 -0.4996 0.7128 -0.4678 +38472TIP3 OH227022 1.085 1.116 0.690 -0.0346 -0.2607 -0.5023 +38472TIP3 H127023 1.038 1.069 0.621 -0.8003 0.5551 -0.5722 +38472TIP3 H227024 1.016 1.144 0.750 0.3118 1.1803 -0.7318 +38473TIP3 OH227025 6.700 2.665 1.612 -0.6381 -0.2058 0.2285 +38473TIP3 H127026 6.679 2.572 1.611 0.0909 -0.3768 -1.1090 +38473TIP3 H227027 6.615 2.709 1.616 -0.9723 -0.8981 1.8386 +38474TIP3 OH227028 6.292 9.788 22.366 -0.9369 -0.4085 -0.2142 +38474TIP3 H127029 6.225 9.719 22.372 -0.5518 -0.9245 -1.5765 +38474TIP3 H227030 6.360 9.761 22.427 -1.4783 -0.4354 0.3881 +38475TIP3 OH227031 3.752 2.145 21.184 -0.1010 -0.1229 -0.1727 +38475TIP3 H127032 3.772 2.155 21.091 -1.2675 -0.9564 -0.5228 +38475TIP3 H227033 3.836 2.161 21.228 0.8028 -1.1811 -1.4471 +38476TIP3 OH227034 4.355 4.998 23.124 0.5872 0.1738 0.1010 +38476TIP3 H127035 4.295 5.042 23.184 -0.5303 1.5617 -1.9259 +38476TIP3 H227036 4.441 5.037 23.143 0.4460 -0.0635 1.3597 +38477TIP3 OH227037 11.618 5.125 1.338 -0.3199 0.4831 -0.0355 +38477TIP3 H127038 11.574 5.192 1.285 0.2595 1.1754 0.3456 +38477TIP3 H227039 11.683 5.173 1.389 1.0690 -0.5436 -0.7687 +38478TIP3 OH227040 7.805 10.435 21.104 0.0227 0.2305 0.7488 +38478TIP3 H127041 7.856 10.486 21.040 -1.0271 0.1270 -0.2068 +38478TIP3 H227042 7.813 10.484 21.186 2.5005 -0.3367 0.9080 +38479TIP3 OH227043 0.972 2.423 21.092 0.2162 -0.5375 -0.1560 +38479TIP3 H127044 1.029 2.499 21.103 -1.8116 1.1234 -0.4162 +38479TIP3 H227045 1.007 2.378 21.016 0.1390 1.4828 -1.4689 +38480TIP3 OH227046 3.373 7.898 0.719 -0.0353 -0.8934 0.1581 +38480TIP3 H127047 3.285 7.922 0.747 0.3588 -0.8232 1.3634 +38480TIP3 H227048 3.424 7.978 0.726 -0.0164 -0.7522 -1.2324 +38481TIP3 OH227049 5.151 5.887 4.388 -0.1220 -0.2991 0.4853 +38481TIP3 H127050 5.072 5.898 4.441 -0.8421 1.3186 -0.8563 +38481TIP3 H227051 5.180 5.976 4.370 1.2662 -0.8629 -0.1509 +38482TIP3 OH227052 2.835 10.828 1.132 -0.6705 -0.3372 0.5292 +38482TIP3 H127053 2.762 10.873 1.175 -1.4215 -0.7471 -0.2812 +38482TIP3 H227054 2.910 10.886 1.144 -1.5607 1.0504 -0.3052 +38483TIP3 OH227055 11.393 3.260 2.163 -0.0160 0.1832 0.1303 +38483TIP3 H127056 11.419 3.235 2.074 0.4170 -1.5570 0.7043 +38483TIP3 H227057 11.308 3.217 2.175 -1.3243 2.4982 -0.2963 +38484TIP3 OH227058 9.144 7.854 20.449 0.0108 0.0883 0.4376 +38484TIP3 H127059 9.172 7.927 20.504 -1.1733 0.3746 0.6810 +38484TIP3 H227060 9.057 7.879 20.418 0.6079 -0.1057 -1.5182 +38485TIP3 OH227061 8.987 0.741 1.983 -0.1653 0.3575 0.3285 +38485TIP3 H127062 8.965 0.830 2.008 1.1611 0.3802 1.5246 +38485TIP3 H227063 8.903 0.700 1.962 -0.8796 1.6140 0.6595 +38486TIP3 OH227064 8.274 6.359 19.780 0.0105 -0.3963 -0.0835 +38486TIP3 H127065 8.273 6.302 19.703 1.1760 -1.4851 0.6720 +38486TIP3 H227066 8.183 6.382 19.794 -0.3973 -1.4230 -0.8966 +38487TIP3 OH227067 4.832 3.754 20.246 0.3411 0.3058 -0.3432 +38487TIP3 H127068 4.904 3.768 20.184 -0.4239 -0.5342 -1.4544 +38487TIP3 H227069 4.754 3.751 20.192 -0.5350 1.0454 0.8443 +38488TIP3 OH227070 11.194 5.619 21.878 -0.1871 -0.1025 0.2598 +38488TIP3 H127071 11.192 5.532 21.919 0.2941 -1.3439 -2.1342 +38488TIP3 H227072 11.228 5.602 21.790 -2.5360 2.1557 -1.1943 +38489TIP3 OH227073 3.174 9.485 0.470 0.1266 0.3819 -0.1387 +38489TIP3 H127074 3.155 9.559 0.528 0.8515 1.4206 -1.1874 +38489TIP3 H227075 3.231 9.428 0.523 1.0862 1.4966 0.0686 +38490TIP3 OH227076 3.693 5.943 22.769 0.2903 -0.2327 -0.0058 +38490TIP3 H127077 3.747 6.018 22.791 -1.4126 1.0143 0.0788 +38490TIP3 H227078 3.742 5.897 22.700 1.7289 0.4751 0.5120 +38491TIP3 OH227079 5.661 0.740 21.753 0.3881 -0.0472 0.0027 +38491TIP3 H127080 5.675 0.669 21.691 0.9048 0.7623 -0.8376 +38491TIP3 H227081 5.724 0.723 21.823 -2.6082 -3.0255 2.2971 +38492TIP3 OH227082 4.014 8.936 21.315 -0.5298 0.0837 0.7229 +38492TIP3 H127083 4.070 8.868 21.278 0.4039 0.6024 1.1148 +38492TIP3 H227084 4.072 8.984 21.375 -1.7877 -0.2912 2.3144 +38493TIP3 OH227085 8.570 4.843 21.313 0.2834 -0.5963 -0.0646 +38493TIP3 H127086 8.518 4.813 21.388 0.2764 0.7273 0.4946 +38493TIP3 H227087 8.506 4.870 21.248 0.2625 -0.2353 0.1000 +38494TIP3 OH227088 11.321 9.934 22.055 0.2436 -0.3724 -0.0422 +38494TIP3 H127089 11.361 9.884 21.983 -0.0739 0.4394 -0.8044 +38494TIP3 H227090 11.376 9.914 22.131 0.5566 -1.2934 -0.4918 +38495TIP3 OH227091 5.189 9.513 1.909 0.0354 -0.5939 -0.0547 +38495TIP3 H127092 5.111 9.527 1.964 0.1027 -1.9218 0.4150 +38495TIP3 H227093 5.155 9.510 1.820 -0.2170 0.5006 -0.0192 +38496TIP3 OH227094 2.813 8.616 4.599 -0.0983 -0.6252 0.0688 +38496TIP3 H127095 2.897 8.621 4.553 1.5526 -1.9449 2.6344 +38496TIP3 H227096 2.810 8.526 4.631 -3.5374 -1.2498 -1.5716 +38497TIP3 OH227097 8.187 7.370 21.453 -0.9674 0.2820 0.5858 +38497TIP3 H127098 8.166 7.461 21.470 -1.7848 -0.1685 2.1772 +38497TIP3 H227099 8.125 7.344 21.385 -1.0722 0.7736 0.4896 +38498TIP3 OH227100 0.400 9.122 0.839 0.0360 -0.3066 0.1323 +38498TIP3 H127101 0.355 9.200 0.875 -0.5061 -0.6034 0.1150 +38498TIP3 H227102 0.468 9.158 0.783 1.2598 0.1965 1.8427 +38499TIP3 OH227103 5.715 2.016 2.988 0.3986 -0.4937 -0.5310 +38499TIP3 H127104 5.670 1.979 3.064 0.7204 0.8776 0.3620 +38499TIP3 H227105 5.733 1.941 2.931 0.4826 -1.5998 0.9182 +38500TIP3 OH227106 5.341 0.390 1.286 0.4090 -0.2491 -0.5021 +38500TIP3 H127107 5.340 0.301 1.321 -1.6369 0.0735 0.3946 +38500TIP3 H227108 5.302 0.382 1.199 -1.9663 0.0256 0.4645 +38501TIP3 OH227109 9.513 5.584 1.844 -0.2858 0.2899 0.0471 +38501TIP3 H127110 9.491 5.650 1.779 1.8358 0.9481 -0.0755 +38501TIP3 H227111 9.604 5.563 1.826 0.2220 0.1496 2.5124 +38502TIP3 OH227112 6.037 6.397 20.402 -0.0869 -0.0986 -0.3914 +38502TIP3 H127113 5.962 6.343 20.377 -1.8079 2.4336 -1.1779 +38502TIP3 H227114 6.099 6.387 20.330 -1.2719 0.4672 -1.5428 +38503TIP3 OH227115 0.289 5.856 23.223 -0.0702 0.0940 0.0797 +38503TIP3 H127116 0.312 5.896 23.139 -0.4851 -1.7446 -0.9634 +38503TIP3 H227117 0.363 5.798 23.243 -0.4484 -0.2802 0.4357 +38504TIP3 OH227118 3.186 1.445 1.352 -0.3221 0.3073 -0.2543 +38504TIP3 H127119 3.260 1.505 1.358 1.1246 -1.4696 0.2739 +38504TIP3 H227120 3.225 1.359 1.342 -2.3349 -0.6782 -0.1179 +38505TIP3 OH227121 10.193 8.057 20.407 0.4232 0.1073 -0.3916 +38505TIP3 H127122 10.190 8.095 20.495 0.3676 0.1740 -0.4225 +38505TIP3 H227123 10.170 7.965 20.420 -1.4526 0.5124 -0.5752 +38506TIP3 OH227124 5.580 3.681 2.712 0.0116 -0.1125 -0.3233 +38506TIP3 H127125 5.530 3.740 2.656 0.7569 0.2774 -0.5885 +38506TIP3 H227126 5.659 3.661 2.663 1.0472 0.8515 0.8835 +38507TIP3 OH227127 9.724 4.595 2.098 0.7607 0.0621 0.6547 +38507TIP3 H127128 9.721 4.650 2.020 2.5959 -0.3103 0.2793 +38507TIP3 H227129 9.633 4.588 2.126 0.1359 0.6981 -1.0918 +38508TIP3 OH227130 2.879 9.507 3.371 0.4274 0.1432 0.2070 +38508TIP3 H127131 2.831 9.588 3.351 -0.3244 -0.3402 0.0128 +38508TIP3 H227132 2.849 9.444 3.306 0.3254 -0.5530 0.9089 +38509TIP3 OH227133 0.153 3.089 1.991 0.2004 -0.0526 -0.0017 +38509TIP3 H127134 0.127 3.060 1.903 0.0977 -0.6899 0.2352 +38509TIP3 H227135 0.145 3.185 1.987 0.5341 -0.0464 -0.7894 +38510TIP3 OH227136 1.715 5.978 1.123 0.4973 -0.8169 -0.2555 +38510TIP3 H127137 1.749 6.067 1.121 -0.2582 -0.5346 -1.9358 +38510TIP3 H227138 1.791 5.923 1.103 0.6281 -0.4253 -0.8644 +38511TIP3 OH227139 2.548 4.532 2.412 -0.2357 0.1425 0.1994 +38511TIP3 H127140 2.597 4.451 2.395 1.3875 1.7922 -4.2620 +38511TIP3 H227141 2.462 4.516 2.375 0.4008 0.6678 -1.6127 +38512TIP3 OH227142 4.700 9.833 22.836 -0.3465 0.8808 0.2801 +38512TIP3 H127143 4.655 9.872 22.761 -0.5632 -1.3887 -0.8296 +38512TIP3 H227144 4.630 9.817 22.900 -0.7845 -0.5197 -0.5218 +38513TIP3 OH227145 2.471 4.677 20.538 0.6530 0.1286 -0.2237 +38513TIP3 H127146 2.513 4.705 20.620 2.0994 -0.1981 -0.8207 +38513TIP3 H227147 2.511 4.593 20.518 -0.3774 -0.2399 -0.7888 +38514TIP3 OH227148 7.437 9.070 21.517 -0.0011 -0.2490 0.4529 +38514TIP3 H127149 7.367 9.129 21.545 -0.0916 -0.4822 0.7233 +38514TIP3 H227150 7.391 8.994 21.480 0.1121 -0.2961 0.4104 +38515TIP3 OH227151 11.401 2.855 21.962 0.0054 -0.3209 0.1573 +38515TIP3 H127152 11.322 2.803 21.975 -0.6961 0.9082 1.0034 +38515TIP3 H227153 11.375 2.944 21.982 1.4841 0.1950 -0.0633 +38516TIP3 OH227154 1.893 10.211 2.701 -0.0369 -0.0451 -0.0989 +38516TIP3 H127155 1.843 10.199 2.782 0.4614 -0.3251 0.1678 +38516TIP3 H227156 1.868 10.298 2.670 0.7321 0.5975 1.0376 +38517TIP3 OH227157 9.415 1.635 20.946 -0.4028 0.3229 0.2967 +38517TIP3 H127158 9.346 1.609 21.007 -0.1027 -0.3736 0.3473 +38517TIP3 H227159 9.412 1.570 20.876 0.5702 -0.0596 0.5848 +38518TIP3 OH227160 3.516 5.671 20.353 -0.5343 -0.2412 0.1940 +38518TIP3 H127161 3.466 5.599 20.315 0.5186 -0.3016 -1.1942 +38518TIP3 H227162 3.543 5.723 20.277 -0.1629 0.8658 1.0637 +38519TIP3 OH227163 7.480 4.332 1.536 -0.5673 -0.1692 -0.4210 +38519TIP3 H127164 7.461 4.394 1.465 1.8823 -0.4603 -1.4408 +38519TIP3 H227165 7.441 4.372 1.614 -1.2942 1.3374 -1.5002 +38520TIP3 OH227166 1.125 7.646 2.762 0.1746 0.0912 -0.1394 +38520TIP3 H127167 1.151 7.598 2.840 -0.1620 0.0638 -0.0426 +38520TIP3 H227168 1.087 7.728 2.795 -2.0881 -0.8810 -0.1357 +38521TIP3 OH227169 3.913 7.291 1.381 0.1216 0.2676 0.1112 +38521TIP3 H127170 3.938 7.298 1.473 -2.6142 -2.7470 1.2740 +38521TIP3 H227171 3.951 7.209 1.351 -2.3517 -0.9260 -0.0687 +38522TIP3 OH227172 5.273 1.305 20.811 0.4641 0.0708 0.2300 +38522TIP3 H127173 5.261 1.211 20.826 -0.6961 0.2290 0.4501 +38522TIP3 H227174 5.262 1.344 20.898 -0.6267 0.5279 -0.0944 +38523TIP3 OH227175 4.973 9.317 19.965 -0.6438 -0.0192 0.1519 +38523TIP3 H127176 5.067 9.310 19.945 -0.2221 0.6152 1.7874 +38523TIP3 H227177 4.931 9.263 19.898 0.8640 -0.1051 -0.7783 +38524TIP3 OH227178 6.999 2.513 0.509 0.1494 0.0486 0.4379 +38524TIP3 H127179 6.939 2.485 0.578 -1.3976 3.3362 0.6158 +38524TIP3 H227180 6.946 2.508 0.429 0.1117 1.4327 0.3580 +38525TIP3 OH227181 1.201 2.573 2.467 -0.4197 0.1313 -0.2450 +38525TIP3 H127182 1.157 2.508 2.413 0.6686 0.2637 -1.3290 +38525TIP3 H227183 1.294 2.556 2.455 -0.1336 0.6768 0.9860 +38526TIP3 OH227184 10.613 6.090 1.215 -0.1975 0.1330 0.0434 +38526TIP3 H127185 10.527 6.052 1.197 -0.1228 -0.2113 0.3876 +38526TIP3 H227186 10.600 6.141 1.295 -0.2337 0.6232 -0.2696 +38527TIP3 OH227187 2.754 11.277 22.281 -0.5640 -0.3272 -0.3289 +38527TIP3 H127188 2.735 11.333 22.356 -0.4809 2.9606 -2.5468 +38527TIP3 H227189 2.826 11.322 22.236 0.8132 -3.2832 -1.3368 +38528TIP3 OH227190 3.910 2.396 3.744 -0.2992 0.6546 0.1088 +38528TIP3 H127191 3.878 2.319 3.697 1.5489 0.4375 -0.8866 +38528TIP3 H227192 3.852 2.467 3.715 0.4667 0.4221 -2.1553 +38529TIP3 OH227193 1.629 3.783 21.569 0.2945 -0.6425 0.1632 +38529TIP3 H127194 1.608 3.786 21.476 0.3341 -0.1947 0.1677 +38529TIP3 H227195 1.658 3.872 21.590 -0.3232 -0.5746 0.7410 +38530TIP3 OH227196 11.666 9.785 22.409 0.6194 -1.2675 -0.3931 +38530TIP3 H127197 11.654 9.715 22.473 0.5206 -0.2533 0.7537 +38530TIP3 H227198 11.757 9.813 22.421 0.8491 -1.6189 -1.2853 +38531TIP3 OH227199 4.072 5.836 21.582 0.1785 0.2440 0.1561 +38531TIP3 H127200 4.040 5.860 21.495 -1.5333 0.3264 0.7674 +38531TIP3 H227201 4.127 5.759 21.567 -0.6994 -0.1952 -0.9249 +38532TIP3 OH227202 4.612 9.174 1.173 0.1264 0.3608 0.7495 +38532TIP3 H127203 4.659 9.256 1.160 -0.6440 0.7985 0.6421 +38532TIP3 H227204 4.531 9.185 1.124 -0.6237 0.1091 1.8776 +38533TIP3 OH227205 2.976 2.500 3.699 -0.4066 0.4723 -0.4860 +38533TIP3 H127206 2.922 2.579 3.699 0.8507 1.4007 0.5482 +38533TIP3 H227207 2.917 2.430 3.725 -1.6731 0.9458 -1.9196 +38534TIP3 OH227208 8.267 1.691 22.332 0.4123 0.6273 0.0272 +38534TIP3 H127209 8.196 1.641 22.292 0.3658 0.2985 0.5128 +38534TIP3 H227210 8.341 1.680 22.272 0.2235 0.4777 -0.1771 +38535TIP3 OH227211 10.763 3.417 0.058 -0.4065 -0.2326 -0.5049 +38535TIP3 H127212 10.682 3.380 0.024 -2.4040 0.1204 3.3637 +38535TIP3 H227213 10.763 3.507 0.026 -1.9054 -0.0427 -0.0356 +38536TIP3 OH227214 2.096 7.672 2.466 -0.4306 -0.2545 -0.3604 +38536TIP3 H127215 2.110 7.610 2.394 0.9086 0.5335 -0.8134 +38536TIP3 H227216 2.143 7.633 2.540 0.0147 -0.0139 -0.5151 +38537TIP3 OH227217 6.309 8.374 3.247 0.3397 0.2436 0.4510 +38537TIP3 H127218 6.338 8.356 3.157 -0.2942 0.9237 0.0987 +38537TIP3 H227219 6.240 8.440 3.237 -0.7326 -0.7195 1.3345 +38538TIP3 OH227220 4.932 2.373 3.360 -0.1471 0.2858 -0.0432 +38538TIP3 H127221 4.867 2.307 3.337 0.4847 -0.4334 0.1654 +38538TIP3 H227222 4.980 2.335 3.434 2.4481 -0.5604 -1.9903 +38539TIP3 OH227223 3.231 4.817 0.500 -0.1531 -0.0221 0.3356 +38539TIP3 H127224 3.254 4.878 0.430 1.3328 1.7509 2.2449 +38539TIP3 H227225 3.300 4.751 0.498 0.7910 0.9059 1.0615 +38540TIP3 OH227226 11.472 0.111 20.370 -0.3875 0.1268 0.4661 +38540TIP3 H127227 11.432 0.113 20.457 -3.1799 0.0463 -0.6996 +38540TIP3 H227228 11.525 0.032 20.369 -0.8441 -0.2244 1.8896 +38541TIP3 OH227229 11.512 3.185 1.913 -0.3940 0.5464 -0.0712 +38541TIP3 H127230 11.578 3.169 1.845 0.7432 -0.7160 1.2595 +38541TIP3 H227231 11.458 3.105 1.913 0.7483 -0.2730 1.6925 +38542TIP3 OH227232 6.960 8.562 0.320 -0.4825 -0.1812 -0.1826 +38542TIP3 H127233 6.976 8.601 0.234 -0.2646 0.1062 -0.0160 +38542TIP3 H227234 7.048 8.549 0.357 -0.3930 -2.9988 -1.1605 +38543TIP3 OH227235 0.191 11.463 21.309 -0.0941 -0.2464 -0.0827 +38543TIP3 H127236 0.256 11.394 21.315 -0.8271 -1.0582 -1.2254 +38543TIP3 H227237 0.154 11.469 21.397 -0.8544 -2.1535 -0.2380 +38544TIP3 OH227238 11.131 3.914 2.692 0.5845 0.3213 0.4540 +38544TIP3 H127239 11.198 3.847 2.702 0.4730 -0.2740 -1.9806 +38544TIP3 H227240 11.048 3.866 2.694 0.4180 0.6000 0.3583 +38545TIP3 OH227241 10.009 5.368 19.716 -0.3374 -0.0864 -0.0729 +38545TIP3 H127242 10.052 5.432 19.660 -0.3364 0.0934 0.1325 +38545TIP3 H227243 9.917 5.370 19.688 -0.9131 1.9537 1.6914 +38546TIP3 OH227244 6.847 8.071 3.524 -0.3594 -0.0223 -0.2478 +38546TIP3 H127245 6.827 7.990 3.570 -0.8277 0.7618 0.9921 +38546TIP3 H227246 6.884 8.043 3.440 -1.6003 -1.5188 -0.3498 +38547TIP3 OH227247 1.723 1.502 3.980 -0.0128 -0.2735 -0.1192 +38547TIP3 H127248 1.646 1.553 3.956 0.7276 0.1988 -1.5956 +38547TIP3 H227249 1.688 1.421 4.018 -1.2137 0.2214 -0.1404 +38548TIP3 OH227250 0.655 8.889 2.954 -0.0835 -0.5339 -0.3090 +38548TIP3 H127251 0.686 8.966 3.002 1.7362 -1.6733 0.4281 +38548TIP3 H227252 0.571 8.916 2.918 -0.9264 0.8082 2.4189 +38549TIP3 OH227253 1.111 0.474 1.568 -0.4640 0.3519 -0.8341 +38549TIP3 H127254 1.047 0.545 1.562 -0.4001 0.5989 0.7710 +38549TIP3 H227255 1.155 0.489 1.652 0.1950 -1.0636 -0.8963 +38550TIP3 OH227256 5.363 7.406 2.682 0.3314 -0.0003 0.4999 +38550TIP3 H127257 5.429 7.471 2.707 0.6600 1.1455 -2.7371 +38550TIP3 H227258 5.281 7.455 2.677 0.4086 0.0459 -1.0779 +38551TIP3 OH227259 10.958 2.795 1.138 -0.1815 -0.2266 0.2169 +38551TIP3 H127260 10.918 2.770 1.221 1.1086 1.2231 1.3489 +38551TIP3 H227261 10.919 2.737 1.073 -2.8355 0.0199 1.4638 +38552TIP3 OH227262 6.279 10.952 22.813 -0.0475 0.6057 0.1577 +38552TIP3 H127263 6.256 11.036 22.851 0.5553 0.9948 -0.3182 +38552TIP3 H227264 6.323 10.974 22.731 1.6215 -0.0999 0.8095 +38553TIP3 OH227265 5.967 5.854 1.227 -0.0656 0.5549 -0.2659 +38553TIP3 H127266 5.910 5.930 1.242 -1.4196 -0.5254 0.4058 +38553TIP3 H227267 6.034 5.861 1.295 -1.2208 0.2508 0.9804 +38554TIP3 OH227268 10.790 0.637 23.492 0.1594 0.1554 -0.4479 +38554TIP3 H127269 10.774 0.727 23.521 0.1376 -0.3020 1.0494 +38554TIP3 H227270 10.869 0.643 23.437 -0.1943 1.1630 -0.8680 +38555TIP3 OH227271 4.615 9.751 3.965 0.1457 0.7589 -0.5296 +38555TIP3 H127272 4.580 9.668 3.933 -1.0453 0.7640 0.6298 +38555TIP3 H227273 4.537 9.805 3.980 0.6150 0.9226 1.8054 +38556TIP3 OH227274 4.909 5.333 19.300 -0.1403 -0.4155 0.4141 +38556TIP3 H127275 4.823 5.324 19.340 0.4374 -2.3028 1.3677 +38556TIP3 H227276 4.892 5.370 19.214 -1.7636 0.4601 1.0744 +38557TIP3 OH227277 2.981 11.590 20.431 0.0072 -0.2177 0.0429 +38557TIP3 H127278 2.971 11.570 20.338 -1.6913 1.0716 -0.1121 +38557TIP3 H227279 3.023 11.513 20.468 0.9748 -0.6617 -1.8209 +38558TIP3 OH227280 6.754 5.111 3.249 0.2650 0.2829 0.0129 +38558TIP3 H127281 6.742 5.063 3.331 0.7666 -1.0851 -0.6877 +38558TIP3 H227282 6.668 5.109 3.207 0.3954 -0.4318 -0.2302 +38559TIP3 OH227283 2.572 8.613 21.070 0.1069 -0.9713 0.6307 +38559TIP3 H127284 2.541 8.671 21.000 0.0896 0.1028 1.5045 +38559TIP3 H227285 2.638 8.559 21.028 -1.1509 -1.5842 -0.6565 +38560TIP3 OH227286 6.494 7.357 1.875 -0.9860 -0.8993 0.3984 +38560TIP3 H127287 6.421 7.409 1.842 0.2352 0.4222 -0.3078 +38560TIP3 H227288 6.525 7.405 1.952 1.4836 0.6789 -1.4628 +38561TIP3 OH227289 0.930 3.513 1.662 0.1433 0.0053 0.0454 +38561TIP3 H127290 0.914 3.546 1.750 0.6129 -0.7017 0.4095 +38561TIP3 H227291 0.956 3.590 1.612 -0.1813 0.4221 0.5111 +38562TIP3 OH227292 2.705 7.247 3.576 0.0468 0.1849 0.1174 +38562TIP3 H127293 2.746 7.324 3.615 2.3435 -0.4563 -0.8697 +38562TIP3 H227294 2.739 7.244 3.487 0.8761 -2.5191 0.4470 +38563TIP3 OH227295 5.039 4.982 1.885 -0.9438 0.2205 0.0268 +38563TIP3 H127296 5.070 5.072 1.883 0.6958 -0.2870 0.5783 +38563TIP3 H227297 5.049 4.955 1.977 -0.0206 -0.9506 -0.3883 +38564TIP3 OH227298 6.647 5.249 4.216 -0.0302 -0.5382 -0.6840 +38564TIP3 H127299 6.684 5.179 4.163 0.3414 -0.1748 -0.8987 +38564TIP3 H227300 6.640 5.210 4.304 -1.9344 -1.6190 -1.2470 +38565TIP3 OH227301 10.198 2.023 22.231 -0.0741 -0.3492 -0.2429 +38565TIP3 H127302 10.163 2.110 22.211 1.2726 0.4458 0.7231 +38565TIP3 H227303 10.250 2.000 22.154 0.3209 0.1241 -0.1262 +38566TIP3 OH227304 10.570 3.201 22.489 -0.4853 -0.5188 0.0335 +38566TIP3 H127305 10.647 3.246 22.455 0.9672 -1.6094 1.7357 +38566TIP3 H227306 10.543 3.143 22.418 0.2707 -0.1371 -0.5792 +38567TIP3 OH227307 0.280 6.660 3.781 -0.3230 -0.5622 -0.0060 +38567TIP3 H127308 0.268 6.684 3.873 -1.3738 0.8222 -0.4615 +38567TIP3 H227309 0.365 6.696 3.757 0.7805 -2.4560 0.8445 +38568TIP3 OH227310 6.021 6.792 4.632 -0.2317 -0.0179 -0.1222 +38568TIP3 H127311 5.944 6.770 4.579 0.0009 -0.5474 -0.2491 +38568TIP3 H227312 5.996 6.766 4.721 -0.5933 0.8001 0.0289 +38569TIP3 OH227313 0.900 11.485 21.244 0.3118 0.2266 0.4054 +38569TIP3 H127314 0.862 11.569 21.272 2.0721 0.7542 1.3955 +38569TIP3 H227315 0.973 11.510 21.187 0.1348 -0.6906 -0.2439 +38570TIP3 OH227316 8.196 3.075 2.913 0.4146 0.0239 0.4492 +38570TIP3 H127317 8.227 3.025 2.837 -0.8834 -0.0737 -0.0410 +38570TIP3 H227318 8.269 3.132 2.936 1.2943 -0.8669 -0.0659 +38571TIP3 OH227319 8.649 3.060 1.487 -0.3660 0.0622 0.1219 +38571TIP3 H127320 8.733 3.039 1.445 -0.5281 1.1586 -0.7891 +38571TIP3 H227321 8.667 3.054 1.581 1.4716 2.7905 0.0489 +38572TIP3 OH227322 0.263 0.824 1.139 -0.0064 -0.0631 -0.0651 +38572TIP3 H127323 0.201 0.789 1.203 0.9074 -1.0794 0.2970 +38572TIP3 H227324 0.314 0.888 1.188 1.2347 -1.4227 0.4883 +38573TIP3 OH227325 10.121 4.773 2.387 -0.5673 -0.3931 -0.5337 +38573TIP3 H127326 10.202 4.771 2.337 0.5425 2.0897 0.9788 +38573TIP3 H227327 10.148 4.757 2.478 -1.7269 0.6059 0.0195 +38574TIP3 OH227328 8.911 3.052 1.392 -0.1349 0.0822 0.7083 +38574TIP3 H127329 8.913 3.008 1.308 -1.6981 3.3628 -1.2290 +38574TIP3 H227330 9.000 3.043 1.426 0.9371 -0.1544 -1.9536 +38575TIP3 OH227331 6.001 10.473 0.503 -0.0136 -0.1859 0.8488 +38575TIP3 H127332 5.994 10.393 0.555 2.0308 -0.5637 0.6244 +38575TIP3 H227333 6.077 10.519 0.540 0.6676 0.1832 -0.9295 +38576TIP3 OH227334 4.151 0.528 23.485 -0.4103 -0.1086 0.2443 +38576TIP3 H127335 4.091 0.455 23.503 -1.7287 0.8902 0.0841 +38576TIP3 H227336 4.169 0.520 23.391 -0.8844 0.0087 0.1409 +38577TIP3 OH227337 10.687 1.535 3.979 0.5572 -0.0720 -0.6126 +38577TIP3 H127338 10.605 1.515 4.024 0.4870 -0.5745 -0.9544 +38577TIP3 H227339 10.731 1.597 4.036 0.5008 -0.7446 0.1826 +38578TIP3 OH227340 4.602 2.041 4.200 0.1763 0.4571 0.1351 +38578TIP3 H127341 4.636 1.952 4.195 1.6447 1.0191 -0.6549 +38578TIP3 H227342 4.508 2.032 4.186 0.0441 -1.1004 1.6439 +38579TIP3 OH227343 6.715 5.512 0.248 0.0696 -0.3387 -0.0559 +38579TIP3 H127344 6.778 5.530 0.318 -0.4341 -0.0818 0.3371 +38579TIP3 H227345 6.683 5.599 0.222 1.3224 -0.3011 -1.6224 +38580TIP3 OH227346 4.832 3.299 1.531 -0.0265 0.2707 -0.0051 +38580TIP3 H127347 4.778 3.343 1.465 -0.5739 -0.4703 -0.0756 +38580TIP3 H227348 4.773 3.289 1.606 0.7623 1.6285 0.8408 +38581TIP3 OH227349 5.826 5.963 2.996 0.1569 0.2521 0.1084 +38581TIP3 H127350 5.753 6.022 2.984 -0.1931 -0.2546 -0.2864 +38581TIP3 H227351 5.855 5.941 2.908 -1.0069 -1.7344 0.1591 +38582TIP3 OH227352 10.081 8.250 0.608 -0.3147 0.3650 0.6158 +38582TIP3 H127353 10.027 8.198 0.667 0.9206 -1.1057 0.4955 +38582TIP3 H227354 10.043 8.236 0.522 -0.0181 -0.2995 0.5914 +38583TIP3 OH227355 2.720 1.660 22.791 -0.3945 0.2774 -0.1734 +38583TIP3 H127356 2.761 1.728 22.845 0.0776 0.5604 -0.8789 +38583TIP3 H227357 2.790 1.598 22.773 -0.5687 0.1444 -0.4006 +38584TIP3 OH227358 0.306 11.522 2.958 0.4835 -0.0755 0.2088 +38584TIP3 H127359 0.388 11.482 2.987 0.0715 -1.0455 0.0810 +38584TIP3 H227360 0.247 11.510 3.032 -1.3001 -4.6547 -1.5578 +38585TIP3 OH227361 8.698 8.545 3.863 0.2226 0.5442 -0.0106 +38585TIP3 H127362 8.651 8.489 3.924 1.8189 -1.4487 -0.5093 +38585TIP3 H227363 8.770 8.582 3.915 1.8711 -1.5345 -0.6917 +38586TIP3 OH227364 3.951 11.275 21.022 -0.0403 -0.5298 0.2048 +38586TIP3 H127365 4.001 11.296 21.100 -0.2994 2.1468 -0.2565 +38586TIP3 H227366 3.859 11.280 21.049 -0.1191 -0.4180 -0.0746 +38587TIP3 OH227367 1.135 5.106 0.687 0.7326 -0.1917 -0.3983 +38587TIP3 H127368 1.219 5.151 0.692 0.3469 0.4991 -0.0020 +38587TIP3 H227369 1.083 5.143 0.759 0.4154 -1.3006 -0.0396 +38588TIP3 OH227370 1.824 11.211 3.533 0.2382 0.0126 -0.1847 +38588TIP3 H127371 1.770 11.250 3.602 0.2795 -0.4365 0.1108 +38588TIP3 H227372 1.766 11.149 3.489 0.4799 -0.4066 0.0759 +38589TIP3 OH227373 3.976 7.287 20.197 0.3307 0.2233 -0.8752 +38589TIP3 H127374 4.067 7.303 20.223 0.0044 0.2293 0.3508 +38589TIP3 H227375 3.924 7.327 20.267 -0.6164 0.0304 -1.4497 +38590TIP3 OH227376 7.556 3.934 21.969 0.5690 -0.1993 0.0564 +38590TIP3 H127377 7.587 3.852 22.007 -0.5998 -0.3840 0.6873 +38590TIP3 H227378 7.515 3.909 21.886 -0.9491 -0.4751 0.8545 +38591TIP3 OH227379 7.765 0.773 22.323 -0.3487 -0.1836 0.8995 +38591TIP3 H127380 7.844 0.783 22.375 -0.5544 0.2972 1.1219 +38591TIP3 H227381 7.693 0.793 22.384 -0.5570 1.2004 0.2280 +38592TIP3 OH227382 8.637 5.853 21.798 -0.1260 0.3938 0.0441 +38592TIP3 H127383 8.578 5.888 21.731 -0.5755 -0.7251 -0.1653 +38592TIP3 H227384 8.650 5.926 21.859 0.7591 1.6172 -1.5482 +38593TIP3 OH227385 0.845 2.553 22.702 0.2113 -0.0374 -0.1412 +38593TIP3 H127386 0.917 2.503 22.663 -0.4558 0.6409 -2.3943 +38593TIP3 H227387 0.818 2.501 22.777 0.6525 -2.2213 -1.4074 +38594TIP3 OH227388 3.439 6.342 3.357 0.1839 0.3395 0.0768 +38594TIP3 H127389 3.458 6.296 3.275 -0.0550 0.2786 0.0550 +38594TIP3 H227390 3.523 6.346 3.402 0.4174 0.8073 -0.3891 +38595TIP3 OH227391 0.122 2.856 22.175 -0.0820 -0.1666 -0.3428 +38595TIP3 H127392 0.100 2.903 22.256 -1.9510 -0.6642 -0.5016 +38595TIP3 H227393 0.119 2.923 22.107 0.7847 0.1217 -0.1076 +38596TIP3 OH227394 3.514 9.256 3.373 -0.0917 0.1938 -0.3129 +38596TIP3 H127395 3.449 9.293 3.313 -0.5338 -0.1025 -0.0164 +38596TIP3 H227396 3.481 9.277 3.460 0.8074 1.0763 -0.1610 +38597TIP3 OH227397 11.435 5.058 0.533 0.0243 0.2191 0.0819 +38597TIP3 H127398 11.458 5.098 0.450 3.1408 -0.5787 0.4253 +38597TIP3 H227399 11.519 5.042 0.576 -1.4217 -0.0282 3.1036 +38598TIP3 OH227400 1.718 5.170 20.605 -0.3905 -0.6898 0.4514 +38598TIP3 H127401 1.712 5.219 20.687 0.0477 -0.1279 0.1512 +38598TIP3 H227402 1.804 5.129 20.608 -0.4872 -0.8951 0.3991 +38599TIP3 OH227403 6.372 1.161 22.710 0.3775 0.1956 0.4695 +38599TIP3 H127404 6.335 1.249 22.709 2.6140 1.3235 2.7753 +38599TIP3 H227405 6.335 1.121 22.789 -0.5876 -0.9713 -0.5377 +38600TIP3 OH227406 3.986 0.019 19.358 -0.3212 -0.3438 0.2494 +38600TIP3 H127407 4.024 0.104 19.334 -1.4050 -0.0062 -0.3067 +38600TIP3 H227408 3.959 0.030 19.449 -0.5319 -0.0665 0.1524 +38601TIP3 OH227409 0.546 10.469 2.821 0.0719 -0.6182 -0.3545 +38601TIP3 H127410 0.456 10.436 2.821 0.4620 -1.7209 0.7196 +38601TIP3 H227411 0.579 10.450 2.909 0.2355 2.9530 0.5136 +38602TIP3 OH227412 2.572 8.251 22.223 -0.0475 0.1285 -0.6910 +38602TIP3 H127413 2.516 8.204 22.162 -1.5897 1.0949 -0.0705 +38602TIP3 H227414 2.655 8.202 22.222 -0.8960 -1.3630 -1.5940 +38603TIP3 OH227415 1.681 7.178 3.271 0.5903 0.4109 -0.5684 +38603TIP3 H127416 1.732 7.256 3.296 0.6990 -0.0874 0.8304 +38603TIP3 H227417 1.633 7.206 3.193 0.8164 1.8037 -0.2461 +38604TIP3 OH227418 1.461 7.505 20.444 -0.5992 0.1964 -0.4608 +38604TIP3 H127419 1.495 7.415 20.440 1.3287 0.9104 -0.8129 +38604TIP3 H227420 1.366 7.493 20.443 -0.4104 -1.8664 0.0927 +38605TIP3 OH227421 1.286 1.314 2.084 -0.3482 -0.5456 -0.5903 +38605TIP3 H127422 1.283 1.306 2.180 0.4194 -0.1400 -0.5241 +38605TIP3 H227423 1.197 1.338 2.059 -0.5641 -0.6890 0.0168 +38606TIP3 OH227424 2.164 7.576 21.157 0.3930 0.2181 -0.5738 +38606TIP3 H127425 2.246 7.618 21.132 -0.3052 2.0124 -0.0129 +38606TIP3 H227426 2.173 7.562 21.251 -0.5475 1.9886 -0.1724 +38607TIP3 OH227427 8.544 6.982 21.925 0.0400 -0.2641 0.8300 +38607TIP3 H127428 8.525 6.981 22.019 0.8638 -0.6417 0.9971 +38607TIP3 H227429 8.462 7.010 21.885 -0.2980 -0.0214 1.6652 +38608TIP3 OH227430 3.463 11.132 20.414 0.2527 -0.8883 0.5376 +38608TIP3 H127431 3.547 11.176 20.400 0.4014 -1.2783 0.1777 +38608TIP3 H227432 3.466 11.056 20.356 0.5299 -2.1100 2.1114 +38609TIP3 OH227433 5.780 8.531 3.632 0.5845 0.2565 -0.4195 +38609TIP3 H127434 5.721 8.533 3.556 0.2308 -1.2706 -0.2207 +38609TIP3 H227435 5.862 8.568 3.600 0.2223 0.2927 -1.3431 +38610TIP3 OH227436 9.171 10.525 1.334 -0.0492 0.5348 0.0663 +38610TIP3 H127437 9.129 10.570 1.261 0.5846 0.3751 -0.4079 +38610TIP3 H227438 9.265 10.544 1.322 0.0312 0.7811 1.0263 +38611TIP3 OH227439 8.059 10.607 22.980 -0.3023 0.4151 -0.3141 +38611TIP3 H127440 8.126 10.547 23.012 -0.1924 0.8509 0.2968 +38611TIP3 H227441 8.033 10.572 22.895 -0.6810 -0.8339 0.3050 +38612TIP3 OH227442 3.340 7.221 2.841 -0.0374 0.3481 0.0042 +38612TIP3 H127443 3.281 7.292 2.817 -0.7494 0.0240 0.7531 +38612TIP3 H227444 3.293 7.173 2.909 1.7528 1.0295 1.8152 +38613TIP3 OH227445 9.738 7.112 0.297 0.2824 -0.2871 0.1296 +38613TIP3 H127446 9.662 7.061 0.269 1.2174 -1.0146 -1.1759 +38613TIP3 H227447 9.711 7.203 0.286 -0.2843 -0.5404 -0.6763 +38614TIP3 OH227448 8.453 4.638 3.344 0.5094 0.0482 -0.3634 +38614TIP3 H127449 8.479 4.728 3.325 -1.0916 0.7409 0.5132 +38614TIP3 H227450 8.512 4.584 3.291 1.8019 1.5828 -0.5522 +38615TIP3 OH227451 10.622 3.961 0.701 0.0986 -0.3345 0.1131 +38615TIP3 H127452 10.575 3.880 0.721 -0.5228 0.0674 0.3032 +38615TIP3 H227453 10.711 3.945 0.733 0.1206 -1.1250 -0.3127 +38616TIP3 OH227454 2.088 11.161 3.551 0.1949 -0.5919 -0.0619 +38616TIP3 H127455 1.998 11.187 3.530 0.2557 -0.0793 0.3110 +38616TIP3 H227456 2.100 11.186 3.642 0.7857 -0.4731 -0.1686 +38617TIP3 OH227457 11.511 5.317 22.193 0.3194 -0.0874 -0.5932 +38617TIP3 H127458 11.425 5.316 22.151 1.2529 -0.1612 -2.6271 +38617TIP3 H227459 11.564 5.257 22.140 1.7159 0.2134 0.4146 +38618TIP3 OH227460 0.751 8.767 22.311 -0.4329 -0.0876 -0.2790 +38618TIP3 H127461 0.729 8.860 22.309 1.2306 0.3217 -1.3167 +38618TIP3 H227462 0.826 8.761 22.371 0.7761 -0.4189 -1.7690 +38619TIP3 OH227463 8.819 2.635 1.926 0.1470 -0.4700 -0.0622 +38619TIP3 H127464 8.882 2.639 1.855 -1.2020 2.5929 -1.2671 +38619TIP3 H227465 8.852 2.697 1.991 -1.6577 1.4778 -0.8828 +38620TIP3 OH227466 3.005 0.276 3.569 -0.0979 -0.0431 -0.5950 +38620TIP3 H127467 2.982 0.183 3.575 -0.0326 -0.0559 -0.5440 +38620TIP3 H227468 2.984 0.310 3.656 0.2816 -0.0996 -0.4790 +38621TIP3 OH227469 3.090 2.387 23.220 0.6692 -0.0437 -0.3080 +38621TIP3 H127470 3.182 2.387 23.194 0.3016 1.6610 -1.8052 +38621TIP3 H227471 3.078 2.469 23.267 -0.0874 -0.2835 -0.0626 +38622TIP3 OH227472 3.845 4.336 22.811 0.2988 -0.3224 0.1198 +38622TIP3 H127473 3.908 4.264 22.818 0.5414 -0.2500 -1.0680 +38622TIP3 H227474 3.899 4.415 22.806 0.1173 -0.2431 -0.6941 +38623TIP3 OH227475 2.161 1.604 19.777 -0.3203 -0.3741 0.2068 +38623TIP3 H127476 2.125 1.572 19.859 -1.9002 -1.2355 -0.7834 +38623TIP3 H227477 2.242 1.555 19.765 -1.2991 -2.0144 0.0879 +38624TIP3 OH227478 3.909 10.775 3.377 0.5253 0.4190 0.4721 +38624TIP3 H127479 3.874 10.841 3.436 -1.0912 0.5515 -0.5746 +38624TIP3 H227480 3.948 10.825 3.306 -0.4846 0.2779 -0.2011 +38625TIP3 OH227481 8.401 8.861 0.664 -0.3166 0.2487 0.2549 +38625TIP3 H127482 8.360 8.943 0.692 -0.8639 0.4032 -0.9739 +38625TIP3 H227483 8.495 8.879 0.668 -0.3661 0.2991 1.8474 +38626TIP3 OH227484 4.084 6.545 23.510 0.7593 0.1050 -0.0176 +38626TIP3 H127485 4.008 6.604 23.513 1.1572 0.6803 -0.9438 +38626TIP3 H227486 4.062 6.475 23.571 -0.4811 0.3130 -0.2002 +38627TIP3 OH227487 0.593 10.259 23.536 0.2934 0.0136 -0.1994 +38627TIP3 H127488 0.503 10.227 23.530 -0.1087 0.3841 2.4103 +38627TIP3 H227489 0.600 10.326 23.469 -1.4545 0.1298 -0.3031 +38628TIP3 OH227490 7.481 9.452 1.761 -0.2016 0.0621 0.2809 +38628TIP3 H127491 7.460 9.530 1.813 -0.5517 -0.3822 0.8213 +38628TIP3 H227492 7.434 9.465 1.678 -1.1073 -0.0428 0.7595 +38629TIP3 OH227493 4.469 7.408 19.609 -0.9404 -0.6240 0.2633 +38629TIP3 H127494 4.522 7.328 19.617 -2.3773 -1.6301 0.1976 +38629TIP3 H227495 4.379 7.376 19.602 -1.4426 0.9667 -1.1443 +38630TIP3 OH227496 8.780 10.995 2.568 -0.4529 0.1040 -0.3152 +38630TIP3 H127497 8.689 10.987 2.598 -0.1452 0.7182 0.8567 +38630TIP3 H227498 8.830 11.012 2.648 0.7641 -0.6914 -0.8814 +38631TIP3 OH227499 1.527 6.675 1.912 -0.1171 -0.4259 -0.4807 +38631TIP3 H127500 1.502 6.761 1.946 -1.2405 -1.3082 1.0553 +38631TIP3 H227501 1.599 6.647 1.967 -1.4138 -1.5136 0.7583 +38632TIP3 OH227502 0.911 5.265 1.387 -0.0401 0.4762 -0.4375 +38632TIP3 H127503 0.940 5.247 1.477 0.4498 1.5427 -0.3708 +38632TIP3 H227504 0.928 5.358 1.375 2.4241 -0.1353 -2.5450 +38633TIP3 OH227505 4.883 10.174 2.626 0.3560 -0.3978 0.0441 +38633TIP3 H127506 4.949 10.209 2.567 1.5971 -0.5424 1.2958 +38633TIP3 H227507 4.896 10.221 2.708 -0.6289 -0.9411 0.5354 +38634TIP3 OH227508 6.669 7.896 22.575 -0.4290 -0.1133 0.6891 +38634TIP3 H127509 6.604 7.938 22.630 -1.1639 -0.6811 0.2701 +38634TIP3 H227510 6.753 7.931 22.605 -1.0413 2.5608 -0.4130 +38635TIP3 OH227511 6.532 4.731 2.999 0.3263 -0.2718 -1.0730 +38635TIP3 H127512 6.557 4.796 2.935 -0.8374 1.0863 -0.2136 +38635TIP3 H227513 6.440 4.711 2.979 -0.7001 1.6054 1.2065 +38636TIP3 OH227514 5.187 1.461 21.082 -0.5742 -0.0194 -0.4298 +38636TIP3 H127515 5.238 1.536 21.053 -0.3563 -0.7578 -2.0375 +38636TIP3 H227516 5.131 1.495 21.151 0.6901 1.2436 0.0161 +38637TIP3 OH227517 1.661 9.030 22.078 -1.1823 -0.0142 -0.1515 +38637TIP3 H127518 1.726 9.094 22.050 -0.4131 -1.5321 -2.0074 +38637TIP3 H227519 1.683 8.950 22.030 -1.4978 -2.0189 2.7691 +38638TIP3 OH227520 6.038 1.775 3.079 0.0298 -0.3684 -0.5772 +38638TIP3 H127521 6.083 1.703 3.124 -1.0449 -1.9178 -1.8244 +38638TIP3 H227522 5.947 1.767 3.107 -0.0034 0.8983 -0.2974 +38639TIP3 OH227523 3.597 7.744 21.658 -1.1416 -0.1119 0.3709 +38639TIP3 H127524 3.639 7.661 21.681 -1.8926 -0.9718 -1.1800 +38639TIP3 H227525 3.510 7.738 21.697 -1.1148 0.0501 0.4572 +38640TIP3 OH227526 3.855 2.734 20.160 0.4470 -0.1579 -0.2910 +38640TIP3 H127527 3.866 2.828 20.146 -2.3971 0.4587 0.9858 +38640TIP3 H227528 3.853 2.697 20.072 -2.4034 1.5986 -1.1031 +38641TIP3 OH227529 2.746 1.624 1.027 0.1467 0.1315 0.3537 +38641TIP3 H127530 2.837 1.631 1.054 0.3712 0.3602 -0.4353 +38641TIP3 H227531 2.736 1.533 0.998 -0.1536 -0.1772 1.3788 +38642TIP3 OH227532 0.204 8.844 21.528 -0.0867 -0.3343 -0.1893 +38642TIP3 H127533 0.122 8.804 21.500 -0.6809 -0.0642 1.1036 +38642TIP3 H227534 0.232 8.791 21.603 2.6827 -2.5119 -2.5285 +38643TIP3 OH227535 7.127 10.046 0.412 -0.0040 -0.1622 -0.0174 +38643TIP3 H127536 7.188 9.977 0.388 1.5167 0.8714 0.7306 +38643TIP3 H227537 7.092 10.078 0.328 0.6608 -0.6079 -0.4677 +38644TIP3 OH227538 6.485 8.032 1.479 -0.1002 0.0670 -0.4198 +38644TIP3 H127539 6.549 8.086 1.527 1.3339 -3.0213 1.4304 +38644TIP3 H227540 6.427 8.096 1.438 1.2687 3.0080 1.8028 +38645TIP3 OH227541 10.139 1.461 2.843 -0.2967 -0.1090 0.1051 +38645TIP3 H127542 10.101 1.426 2.763 0.5299 1.6295 -1.1026 +38645TIP3 H227543 10.078 1.528 2.872 1.2744 2.1233 -1.3961 +38646TIP3 OH227544 8.308 9.125 21.171 -0.2589 -0.3191 0.0005 +38646TIP3 H127545 8.380 9.069 21.200 -0.2255 -0.4451 -0.3221 +38646TIP3 H227546 8.321 9.134 21.077 -0.6280 -0.2855 -0.0489 +38647TIP3 OH227547 3.784 6.859 0.779 -0.4769 0.2281 0.1000 +38647TIP3 H127548 3.706 6.895 0.820 -0.8720 -1.5774 0.9974 +38647TIP3 H227549 3.798 6.914 0.701 -3.0743 0.1065 -0.5208 +38648TIP3 OH227550 8.939 7.246 21.289 -0.4632 -0.1762 0.1203 +38648TIP3 H127551 8.956 7.189 21.214 -0.4392 -2.0138 1.4587 +38648TIP3 H227552 8.973 7.198 21.364 -1.6851 1.0127 1.5035 +38649TIP3 OH227553 1.555 5.143 1.227 0.5292 0.0789 0.0651 +38649TIP3 H127554 1.629 5.172 1.173 0.9920 0.0947 0.6956 +38649TIP3 H227555 1.512 5.076 1.174 0.3805 0.7959 -0.7476 +38650TIP3 OH227556 5.317 1.909 0.300 -0.3560 0.1742 -0.2697 +38650TIP3 H127557 5.258 1.855 0.246 -0.7350 1.8912 -1.6782 +38650TIP3 H227558 5.395 1.855 0.311 -0.6968 -0.6703 -1.6677 +38651TIP3 OH227559 5.449 6.267 20.486 0.3740 0.2637 0.3446 +38651TIP3 H127560 5.423 6.347 20.441 2.1827 0.6906 -0.0086 +38651TIP3 H227561 5.480 6.297 20.571 0.9321 -0.0678 0.2603 +38652TIP3 OH227562 2.590 3.577 19.350 0.1170 0.1344 0.0303 +38652TIP3 H127563 2.506 3.577 19.304 -0.0345 1.1438 0.2756 +38652TIP3 H227564 2.649 3.530 19.291 -0.1330 1.1865 -1.1253 +38653TIP3 OH227565 11.670 2.686 19.962 -0.6092 -0.1284 -0.3170 +38653TIP3 H127566 11.754 2.724 19.936 -1.2380 0.6859 -1.2174 +38653TIP3 H227567 11.675 2.680 20.058 0.6984 -0.6674 -0.3952 +38654TIP3 OH227568 6.853 3.064 22.859 -0.4627 -0.3729 0.7051 +38654TIP3 H127569 6.947 3.069 22.840 -0.6477 -1.8397 -0.8697 +38654TIP3 H227570 6.813 3.117 22.790 -0.7831 0.8291 1.7881 +38655TIP3 OH227571 0.644 7.544 19.640 -0.0921 -0.2544 0.6414 +38655TIP3 H127572 0.730 7.503 19.628 -0.6276 -1.0996 -0.4897 +38655TIP3 H227573 0.664 7.634 19.667 1.1541 -0.3057 -0.0201 +38656TIP3 OH227574 3.901 11.198 2.200 -0.2737 -0.3575 0.5967 +38656TIP3 H127575 3.915 11.157 2.115 -1.1399 0.2142 0.1693 +38656TIP3 H227576 3.806 11.209 2.207 -0.4533 -2.3833 2.5934 +38657TIP3 OH227577 6.614 11.230 20.951 -0.3655 -0.2320 -0.1513 +38657TIP3 H127578 6.555 11.161 20.982 0.1010 -0.8971 -0.7256 +38657TIP3 H227579 6.702 11.199 20.972 -0.1332 0.0305 -0.7065 +38658TIP3 OH227580 2.945 9.273 20.616 -0.3375 -0.0258 -0.4932 +38658TIP3 H127581 2.878 9.259 20.683 -0.0881 -0.3200 -0.3020 +38658TIP3 H227582 2.922 9.211 20.547 1.3600 -2.2090 0.8006 +38659TIP3 OH227583 8.871 7.838 0.117 0.2253 -0.1856 -0.3471 +38659TIP3 H127584 8.952 7.884 0.143 -0.8107 1.0613 0.8583 +38659TIP3 H227585 8.814 7.907 0.084 -1.1228 -0.6917 0.8340 +38660TIP3 OH227586 11.223 11.586 2.770 -0.3375 0.0263 -0.0604 +38660TIP3 H127587 11.152 11.626 2.722 -0.3411 -0.0774 -0.1410 +38660TIP3 H227588 11.220 11.626 2.857 -0.0075 0.5887 -0.3049 +38661TIP3 OH227589 0.208 4.814 23.337 -0.7745 0.3106 -0.0607 +38661TIP3 H127590 0.188 4.892 23.286 -0.1318 0.4732 -0.0675 +38661TIP3 H227591 0.204 4.742 23.274 -0.6503 0.4258 -0.1988 +38662TIP3 OH227592 2.497 6.729 1.376 0.1242 -0.0458 -0.0354 +38662TIP3 H127593 2.444 6.800 1.341 0.4091 0.1951 0.0213 +38662TIP3 H227594 2.587 6.756 1.361 0.2369 -0.3788 0.0203 +38663TIP3 OH227595 6.417 7.544 20.774 0.3373 -0.2108 0.2701 +38663TIP3 H127596 6.447 7.506 20.856 -0.4690 -0.9275 0.2462 +38663TIP3 H227597 6.400 7.636 20.794 2.9304 0.3791 0.1747 +38664TIP3 OH227598 11.061 0.413 22.928 0.2470 -0.5407 0.0999 +38664TIP3 H127599 11.031 0.323 22.936 1.0057 -0.7971 0.1849 +38664TIP3 H227600 11.079 0.440 23.018 0.1284 -0.3389 0.0645 +38665TIP3 OH227601 4.804 8.028 4.522 0.0325 0.4449 0.3160 +38665TIP3 H127602 4.876 7.972 4.494 -0.5177 0.6071 -1.5615 +38665TIP3 H227603 4.800 8.017 4.617 2.7353 0.6959 0.5417 +38666TIP3 OH227604 8.571 6.732 1.377 0.4701 -0.5142 0.1869 +38666TIP3 H127605 8.538 6.674 1.445 0.3555 0.4351 0.9683 +38666TIP3 H227606 8.609 6.806 1.425 1.6762 -0.4988 -0.7536 +38667TIP3 OH227607 3.584 9.619 21.373 0.4663 0.2476 -0.3598 +38667TIP3 H127608 3.596 9.662 21.288 -0.8162 -1.1542 -1.3102 +38667TIP3 H227609 3.662 9.564 21.383 0.6438 0.4518 -0.6112 +38668TIP3 OH227610 4.304 10.334 19.356 -0.0101 -0.4032 -0.0329 +38668TIP3 H127611 4.357 10.272 19.405 -0.2597 -0.1147 0.6255 +38668TIP3 H227612 4.219 10.333 19.401 0.4704 1.6033 1.0510 +38669TIP3 OH227613 0.331 7.594 0.357 -0.4772 -0.0139 0.2264 +38669TIP3 H127614 0.236 7.603 0.363 -0.3783 1.0898 0.5085 +38669TIP3 H227615 0.351 7.511 0.400 -1.4397 -1.0580 -1.2512 +38670TIP3 OH227616 2.548 0.371 23.482 -0.2980 0.1789 0.3542 +38670TIP3 H127617 2.537 0.449 23.537 -0.6010 0.3025 0.1186 +38670TIP3 H227618 2.615 0.396 23.418 0.0279 0.0475 0.6374 +38671TIP3 OH227619 7.889 2.438 3.169 0.0564 0.3971 -0.2656 +38671TIP3 H127620 7.804 2.414 3.132 0.3937 0.9761 -1.4567 +38671TIP3 H227621 7.951 2.377 3.129 0.6949 2.1681 -2.1380 +38672TIP3 OH227622 3.158 11.164 21.644 0.7976 -0.1413 -0.3348 +38672TIP3 H127623 3.176 11.236 21.584 0.4658 -0.6280 -1.0455 +38672TIP3 H227624 3.209 11.091 21.609 1.8604 -0.0142 0.9150 +38673TIP3 OH227625 4.615 4.178 22.075 -0.2743 -0.0978 -0.2217 +38673TIP3 H127626 4.682 4.216 22.018 -1.3961 -0.9817 -2.2207 +38673TIP3 H227627 4.584 4.252 22.128 0.4678 0.8724 -1.0948 +38674TIP3 OH227628 8.219 7.723 1.481 -0.0631 0.8900 0.0379 +38674TIP3 H127629 8.202 7.633 1.509 2.2110 0.9526 1.8998 +38674TIP3 H227630 8.132 7.762 1.475 -1.1087 -1.3744 -0.7437 +38675TIP3 OH227631 8.295 8.401 20.362 0.0697 0.5424 0.0677 +38675TIP3 H127632 8.372 8.368 20.410 0.4787 -0.6618 -1.3733 +38675TIP3 H227633 8.332 8.440 20.283 -0.7141 1.2949 0.0627 +38676TIP3 OH227634 1.137 11.114 20.203 0.7110 -0.1077 -0.0621 +38676TIP3 H127635 1.169 11.141 20.289 -1.1336 -0.4864 0.7929 +38676TIP3 H227636 1.065 11.174 20.184 1.6243 0.5371 -1.7930 +38677TIP3 OH227637 11.011 7.504 23.127 -0.7860 0.1155 -0.2262 +38677TIP3 H127638 10.975 7.486 23.041 -2.5666 -0.1425 0.5387 +38677TIP3 H227639 10.949 7.465 23.188 -0.3722 1.6255 1.2366 +38678TIP3 OH227640 8.868 5.615 0.017 0.2674 0.2407 -0.1602 +38678TIP3 H127641 8.826 5.600 -0.068 0.4539 -1.3751 0.0092 +38678TIP3 H227642 8.808 5.576 0.080 0.4559 0.8407 0.4038 +38679TIP3 OH227643 0.344 1.161 23.282 -0.1021 -0.5812 0.3165 +38679TIP3 H127644 0.404 1.230 23.311 -1.2335 0.1977 0.8718 +38679TIP3 H227645 0.275 1.208 23.235 -0.1111 -1.4972 -0.6096 +38680TIP3 OH227646 8.917 6.945 2.492 -0.5671 0.7204 0.3388 +38680TIP3 H127647 8.922 7.033 2.455 0.8248 0.6354 0.2554 +38680TIP3 H227648 8.993 6.900 2.455 -0.4859 -0.0873 1.4539 +38681TIP3 OH227649 10.530 5.513 19.723 0.1657 -0.2768 -0.3119 +38681TIP3 H127650 10.553 5.491 19.633 2.0922 -1.0987 0.3290 +38681TIP3 H227651 10.508 5.428 19.763 0.3497 -0.0636 0.2496 +38682TIP3 OH227652 11.149 6.607 3.066 0.3168 0.3627 -0.2476 +38682TIP3 H127653 11.128 6.646 3.151 -0.3050 -0.3507 -0.0653 +38682TIP3 H227654 11.163 6.681 3.008 -0.3738 0.8573 0.2086 +38683TIP3 OH227655 0.698 2.501 4.497 -0.0684 -0.3065 0.1977 +38683TIP3 H127656 0.774 2.462 4.454 -0.0898 -0.7341 0.5381 +38683TIP3 H227657 0.735 2.556 4.566 -0.0193 0.7480 -0.6631 +38684TIP3 OH227658 7.080 7.494 2.071 0.0741 -0.1464 -0.1388 +38684TIP3 H127659 7.096 7.399 2.068 1.4337 0.0839 -1.8648 +38684TIP3 H227660 7.129 7.523 2.148 -2.5128 -1.1126 2.0422 +38685TIP3 OH227661 10.612 8.688 19.616 0.4125 -0.0881 -0.1950 +38685TIP3 H127662 10.569 8.683 19.702 1.5358 1.0982 0.4678 +38685TIP3 H227663 10.604 8.780 19.591 2.8047 0.2623 0.1128 +38686TIP3 OH227664 0.237 2.954 3.852 -0.5742 0.0687 0.6199 +38686TIP3 H127665 0.167 2.889 3.841 -0.1234 -0.8429 2.7977 +38686TIP3 H227666 0.291 2.944 3.773 -0.0077 -2.8765 1.2823 +38687TIP3 OH227667 0.201 10.637 2.700 0.6270 0.4979 -0.4296 +38687TIP3 H127668 0.250 10.641 2.618 1.8269 1.6006 0.3026 +38687TIP3 H227669 0.213 10.723 2.740 0.4726 -0.1688 1.1305 +38688TIP3 OH227670 4.105 3.829 19.631 0.0668 0.4418 0.2798 +38688TIP3 H127671 4.114 3.737 19.656 3.7444 0.4267 -0.6031 +38688TIP3 H227672 4.064 3.827 19.545 1.3895 -0.5264 -0.3551 +38689TIP3 OH227673 3.906 9.257 22.044 -0.4218 0.1060 -0.1103 +38689TIP3 H127674 3.915 9.311 21.966 -1.0476 0.1665 -0.1420 +38689TIP3 H227675 3.890 9.319 22.115 0.3762 0.0695 0.1126 +38690TIP3 OH227676 2.018 9.486 3.233 -0.0494 -0.2862 0.3185 +38690TIP3 H127677 1.928 9.475 3.202 -0.2627 1.4673 0.2026 +38690TIP3 H227678 2.020 9.444 3.319 -1.9549 2.4971 1.8616 +38691TIP3 OH227679 3.312 7.012 20.169 -0.3000 0.1170 0.5656 +38691TIP3 H127680 3.345 7.033 20.257 0.2067 1.1815 0.1447 +38691TIP3 H227681 3.329 7.092 20.118 1.6924 -1.3072 -1.1541 +38692TIP3 OH227682 5.792 7.526 0.903 0.0777 0.0842 0.2453 +38692TIP3 H127683 5.864 7.536 0.840 -1.1337 0.8007 -1.0798 +38692TIP3 H227684 5.831 7.550 0.987 2.2222 -2.5824 0.1529 +38693TIP3 OH227685 8.467 4.434 1.035 0.1201 -0.0649 0.2509 +38693TIP3 H127686 8.473 4.448 1.129 -1.1395 1.1837 0.1789 +38693TIP3 H227687 8.506 4.512 0.996 0.6435 -0.5744 -0.2685 +38694TIP3 OH227688 7.867 8.671 2.359 0.7508 -0.4047 -0.5541 +38694TIP3 H127689 7.880 8.584 2.397 1.5352 -0.3360 -0.6578 +38694TIP3 H227690 7.946 8.687 2.308 0.3316 0.1060 -1.0571 +38695TIP3 OH227691 2.538 11.482 0.415 -0.1807 -0.1367 -0.0661 +38695TIP3 H127692 2.456 11.443 0.387 -0.6179 0.6549 0.0921 +38695TIP3 H227693 2.517 11.574 0.434 1.4548 1.2464 -3.8516 +38696TIP3 OH227694 2.345 11.615 22.823 0.2259 -0.0187 -0.6037 +38696TIP3 H127695 2.361 11.679 22.892 2.4519 -2.4440 1.3467 +38696TIP3 H227696 2.411 11.635 22.756 1.0590 -0.3482 0.0979 +38697TIP3 OH227697 9.476 10.114 19.734 0.2356 -0.4105 0.4025 +38697TIP3 H127698 9.478 10.104 19.829 2.6289 1.2936 0.6469 +38697TIP3 H227699 9.535 10.047 19.701 -0.3963 -0.8381 0.1303 +38698TIP3 OH227700 6.651 4.164 2.645 0.0923 -0.4090 -0.5195 +38698TIP3 H127701 6.666 4.099 2.714 -0.4013 0.7341 0.7157 +38698TIP3 H227702 6.559 4.152 2.621 -0.5639 0.9475 1.0189 +38699TIP3 OH227703 1.518 10.283 20.083 0.1247 0.0425 -0.2185 +38699TIP3 H127704 1.537 10.218 20.016 0.2256 -0.9088 0.7123 +38699TIP3 H227705 1.572 10.358 20.060 1.3645 -0.8544 -0.3290 +38700TIP3 OH227706 1.543 4.347 20.887 -0.3594 -0.5934 -0.5940 +38700TIP3 H127707 1.633 4.359 20.855 -0.3261 0.3044 -0.1909 +38700TIP3 H227708 1.554 4.314 20.976 -0.4512 -2.5629 -1.2755 +38701TIP3 OH227709 10.067 4.578 21.335 -0.0673 -0.0955 -0.3265 +38701TIP3 H127710 10.030 4.559 21.249 0.4088 -3.4833 0.0746 +38701TIP3 H227711 10.003 4.544 21.397 -0.5529 2.5667 0.7987 +38702TIP3 OH227712 8.064 8.497 21.298 0.6740 -0.2506 -0.4485 +38702TIP3 H127713 7.997 8.544 21.247 -0.5113 -0.7761 0.5885 +38702TIP3 H227714 8.147 8.540 21.274 0.3165 -1.0651 -3.5120 +38703TIP3 OH227715 1.237 4.054 2.763 0.0230 0.1534 -0.1563 +38703TIP3 H127716 1.272 4.044 2.674 -2.2329 -1.2711 -0.9753 +38703TIP3 H227717 1.258 4.145 2.787 1.9174 0.1368 -1.5455 +38704TIP3 OH227718 2.057 10.693 0.029 -0.1222 0.6557 1.1363 +38704TIP3 H127719 2.007 10.613 0.045 -0.1272 0.8334 2.0359 +38704TIP3 H227720 2.145 10.662 0.008 -0.8646 0.2624 -1.8967 +38705TIP3 OH227721 1.103 4.557 0.184 -0.4607 -0.0211 0.4669 +38705TIP3 H127722 1.186 4.509 0.179 -0.6747 -0.3810 0.3468 +38705TIP3 H227723 1.120 4.628 0.246 -0.0186 -0.0054 0.3309 +38706TIP3 OH227724 0.953 8.281 22.236 -0.3446 -0.7737 -0.0668 +38706TIP3 H127725 0.912 8.219 22.176 1.0256 -1.6384 -0.1361 +38706TIP3 H227726 0.981 8.353 22.179 -0.5803 -0.7841 -0.2010 +38707TIP3 OH227727 9.141 3.277 4.051 0.3122 -0.4285 -0.5800 +38707TIP3 H127728 9.059 3.234 4.076 0.5154 -2.5120 -3.0491 +38707TIP3 H227729 9.199 3.265 4.127 -0.3357 -2.8324 -0.3796 +38708TIP3 OH227730 2.807 5.735 23.159 0.2204 -0.0033 0.0307 +38708TIP3 H127731 2.868 5.808 23.168 -0.6028 0.4952 2.9527 +38708TIP3 H227732 2.726 5.767 23.201 -0.4190 -2.2956 0.6918 +38709TIP3 OH227733 11.579 8.249 3.147 -0.1359 -0.2924 0.3122 +38709TIP3 H127734 11.498 8.282 3.108 0.8363 1.6740 -0.1783 +38709TIP3 H227735 11.637 8.235 3.073 1.1292 1.7540 0.8290 +38710TIP3 OH227736 11.034 10.925 2.582 -0.2739 0.5717 0.0958 +38710TIP3 H127737 11.126 10.950 2.581 0.1119 -0.7059 0.7603 +38710TIP3 H227738 10.992 10.986 2.642 0.7930 -0.7502 2.3373 +38711TIP3 OH227739 3.143 10.995 1.692 -0.0085 0.2120 0.4434 +38711TIP3 H127740 3.049 11.001 1.711 -0.3320 -1.9667 -0.1655 +38711TIP3 H227741 3.155 11.046 1.612 -0.2823 2.0812 1.5478 +38712TIP3 OH227742 5.772 11.207 17.532 0.1659 0.7764 -0.1870 +38712TIP3 H127743 5.854 11.206 17.580 1.0325 1.8531 -1.5653 +38712TIP3 H227744 5.754 11.300 17.518 0.2366 0.5169 -2.3485 +38713TIP3 OH227745 4.830 11.168 22.005 -0.3495 0.5257 -0.2303 +38713TIP3 H127746 4.780 11.124 22.074 -1.5198 2.4508 0.2457 +38713TIP3 H227747 4.870 11.097 21.955 -0.3186 -0.9766 1.7863 +38714TIP3 OH227748 11.206 10.012 21.108 -0.1910 -0.6385 0.6335 +38714TIP3 H127749 11.221 10.025 21.202 -0.5127 1.4048 0.4470 +38714TIP3 H227750 11.213 10.100 21.071 1.2641 -1.5650 -1.4708 +38715TIP3 OH227751 0.885 2.201 22.086 0.7046 0.1364 0.7953 +38715TIP3 H127752 0.798 2.163 22.098 0.8469 -0.7304 -0.6433 +38715TIP3 H227753 0.869 2.286 22.046 0.5221 -0.7562 -1.1598 +38716TIP3 OH227754 10.374 0.443 0.492 -0.2736 -0.2054 0.4157 +38716TIP3 H127755 10.314 0.381 0.534 -1.1601 1.2844 1.4652 +38716TIP3 H227756 10.446 0.452 0.554 0.0864 -0.5208 0.0494 +38717TIP3 OH227757 1.291 1.397 22.594 0.0297 0.4816 -0.1573 +38717TIP3 H127758 1.247 1.401 22.679 1.4366 0.1251 0.6360 +38717TIP3 H227759 1.289 1.304 22.570 -0.4674 0.5983 -0.5824 +38718TIP3 OH227760 9.683 5.716 2.516 0.2614 -0.0215 0.4246 +38718TIP3 H127761 9.635 5.675 2.588 0.5427 -0.8907 0.1205 +38718TIP3 H227762 9.691 5.808 2.543 -0.6756 -0.0787 0.9426 +38719TIP3 OH227763 4.325 3.432 21.993 0.3870 0.1537 -0.3549 +38719TIP3 H127764 4.308 3.450 21.900 -2.0161 1.0578 0.1727 +38719TIP3 H227765 4.373 3.508 22.024 2.4664 -0.7850 -1.1105 +38720TIP3 OH227766 3.681 9.026 19.870 0.1800 0.0109 -0.7574 +38720TIP3 H127767 3.687 8.937 19.905 0.8039 -0.4704 -2.0357 +38720TIP3 H227768 3.749 9.075 19.918 0.1051 -0.2957 -0.3359 +38721TIP3 OH227769 4.557 8.474 20.212 -0.6708 -0.2837 -0.0058 +38721TIP3 H127770 4.555 8.509 20.123 2.2396 0.9357 0.2850 +38721TIP3 H227771 4.476 8.506 20.253 -0.8382 1.3175 -1.4673 +38722TIP3 OH227772 6.758 7.928 22.317 0.3674 0.6293 1.4578 +38722TIP3 H127773 6.725 7.907 22.404 -0.4213 -1.6451 0.6851 +38722TIP3 H227774 6.680 7.950 22.266 0.4499 -0.7536 0.6712 +38723TIP3 OH227775 6.144 5.752 0.390 0.5445 0.1089 -0.4631 +38723TIP3 H127776 6.149 5.817 0.460 -1.8240 -0.8116 0.6762 +38723TIP3 H227777 6.085 5.684 0.425 0.3074 -1.0243 -2.8700 +38724TIP3 OH227778 5.299 10.793 1.077 -0.2523 -0.2821 0.7021 +38724TIP3 H127779 5.280 10.719 1.134 -0.7098 0.3309 1.3673 +38724TIP3 H227780 5.261 10.769 0.992 -1.2906 -0.3912 1.1820 +38725TIP3 OH227781 0.271 5.507 22.948 -0.2083 0.0807 0.3567 +38725TIP3 H127782 0.276 5.533 23.040 -1.3987 0.3970 0.3489 +38725TIP3 H227783 0.346 5.449 22.935 0.4083 0.6408 1.3221 +38726TIP3 OH227784 4.000 3.452 22.754 0.2860 -0.1588 -0.2558 +38726TIP3 H127785 3.961 3.430 22.669 -0.9463 0.6034 0.0880 +38726TIP3 H227786 3.963 3.537 22.776 0.0936 -0.6276 1.3417 +38727TIP3 OH227787 3.927 11.044 23.189 -0.3835 0.2011 0.1640 +38727TIP3 H127788 3.834 11.064 23.198 -0.3886 -0.1061 0.8978 +38727TIP3 H227789 3.972 11.123 23.219 -0.4053 0.2999 -0.0631 +38728TIP3 OH227790 6.000 7.917 21.384 0.6663 0.2572 0.8559 +38728TIP3 H127791 6.015 7.832 21.424 -0.9327 0.5085 2.1399 +38728TIP3 H227792 5.905 7.926 21.382 0.7771 2.6368 2.2614 +38729TIP3 OH227793 2.733 6.788 3.938 0.0091 0.1044 -0.3513 +38729TIP3 H127794 2.654 6.751 3.898 1.4111 -1.5009 -1.7892 +38729TIP3 H227795 2.804 6.765 3.878 1.5682 1.7201 0.7528 +38730TIP3 OH227796 11.205 8.918 20.030 -0.0312 0.1535 -0.6799 +38730TIP3 H127797 11.178 8.830 20.003 -0.5857 0.3801 -0.8950 +38730TIP3 H227798 11.123 8.963 20.051 0.2159 0.7104 -0.8672 +38731TIP3 OH227799 1.885 3.051 23.169 -0.5029 -0.4214 -0.1292 +38731TIP3 H127800 1.904 3.121 23.232 -1.9920 0.5758 -0.7328 +38731TIP3 H227801 1.876 3.096 23.085 -0.3922 -1.5022 -0.7403 +38732TIP3 OH227802 5.021 2.064 1.760 0.1291 -0.6007 0.4974 +38732TIP3 H127803 5.103 2.111 1.752 -0.4348 0.2898 -0.2501 +38732TIP3 H227804 4.959 2.129 1.794 0.3459 -1.9626 3.9710 +38733TIP3 OH227805 6.145 4.145 20.127 0.0086 0.3099 -0.4995 +38733TIP3 H127806 6.055 4.165 20.101 -0.4716 1.1406 1.5716 +38733TIP3 H227807 6.183 4.099 20.052 -2.9752 -2.5681 -0.4590 +38734TIP3 OH227808 11.332 0.733 1.014 0.3818 1.1661 -0.0638 +38734TIP3 H127809 11.387 0.727 0.937 0.9846 1.3693 0.3393 +38734TIP3 H227810 11.357 0.658 1.068 -0.0169 1.0374 -0.0553 +38735TIP3 OH227811 10.439 1.072 2.774 0.0887 0.7076 0.2721 +38735TIP3 H127812 10.499 1.057 2.846 0.0068 -0.0310 0.1909 +38735TIP3 H227813 10.465 1.157 2.738 -0.7592 1.7629 2.0432 +38736TIP3 OH227814 10.099 4.001 20.410 0.0824 -0.2674 0.3864 +38736TIP3 H127815 10.077 4.080 20.360 2.1270 -1.5024 -2.7971 +38736TIP3 H227816 10.046 3.932 20.370 -0.7732 -0.8149 2.3261 +38737TIP3 OH227817 2.916 8.103 22.698 0.1746 -0.3008 -0.1644 +38737TIP3 H127818 2.827 8.068 22.699 0.2116 -0.5092 2.5873 +38737TIP3 H227819 2.911 8.184 22.748 1.6158 -0.6427 0.5966 +38738TIP3 OH227820 3.677 0.736 0.787 -0.1969 -0.1958 0.2105 +38738TIP3 H127821 3.586 0.742 0.756 -0.5972 -1.2271 1.1387 +38738TIP3 H227822 3.691 0.817 0.836 -0.8888 -0.3731 0.7222 +38739TIP3 OH227823 7.642 9.408 1.067 -0.0668 0.5655 0.2668 +38739TIP3 H127824 7.655 9.474 1.136 0.4779 1.6131 -0.8075 +38739TIP3 H227825 7.719 9.352 1.073 -0.8845 -0.4751 1.6742 +38740TIP3 OH227826 5.705 2.569 2.707 -0.1601 -0.1175 -0.5423 +38740TIP3 H127827 5.625 2.618 2.729 1.0174 1.5773 0.2371 +38740TIP3 H227828 5.724 2.518 2.786 -0.1712 -0.0875 -0.5204 +38741TIP3 OH227829 0.276 0.361 19.843 -0.2805 -0.9062 -0.3404 +38741TIP3 H127830 0.214 0.433 19.854 0.4206 -0.0548 -1.6424 +38741TIP3 H227831 0.242 0.311 19.769 0.1308 -0.9153 -0.5286 +38742TIP3 OH227832 10.640 0.699 22.244 0.6019 0.2286 0.1324 +38742TIP3 H127833 10.584 0.721 22.169 1.4577 0.7042 -0.3785 +38742TIP3 H227834 10.675 0.783 22.273 0.7264 -0.0201 0.7113 +38743TIP3 OH227835 11.661 1.212 23.171 0.7071 -0.1154 -0.0469 +38743TIP3 H127836 11.699 1.285 23.122 -0.4371 1.3933 1.2060 +38743TIP3 H227837 11.566 1.222 23.159 0.4975 -0.8687 0.8563 +38744TIP3 OH227838 4.122 1.788 3.502 -0.2272 0.0228 0.4561 +38744TIP3 H127839 4.192 1.794 3.437 0.4551 1.4622 1.2578 +38744TIP3 H227840 4.149 1.716 3.559 -1.1512 -1.6722 -1.1469 +38745TIP3 OH227841 4.189 4.614 2.346 -0.0599 0.3720 -0.1140 +38745TIP3 H127842 4.119 4.609 2.411 -0.1927 -1.8415 -0.3455 +38745TIP3 H227843 4.148 4.589 2.263 0.9368 -0.9168 -0.2647 +38746TIP3 OH227844 2.014 8.996 20.730 -0.1576 0.1572 0.2524 +38746TIP3 H127845 1.970 8.961 20.808 -1.6090 0.9403 -0.1751 +38746TIP3 H227846 1.988 8.937 20.660 -2.2896 1.7430 -0.3947 +38747TIP3 OH227847 2.799 1.628 22.261 0.0666 0.5237 -0.1581 +38747TIP3 H127848 2.816 1.608 22.169 -0.7045 -2.9166 0.2997 +38747TIP3 H227849 2.836 1.554 22.308 -0.4468 1.7114 2.2363 +38748TIP3 OH227850 4.715 10.079 22.200 0.4142 -0.4158 -0.1554 +38748TIP3 H127851 4.631 10.125 22.202 -0.9748 -2.6166 -2.2968 +38748TIP3 H227852 4.714 10.025 22.279 -0.2146 -0.4799 -0.2017 +38749TIP3 OH227853 0.528 5.690 2.205 0.4572 0.2171 0.2860 +38749TIP3 H127854 0.489 5.618 2.255 0.0646 0.7458 0.7461 +38749TIP3 H227855 0.598 5.648 2.154 1.1820 -0.2511 1.6238 +38750TIP3 OH227856 2.455 8.507 21.491 0.0721 0.5472 1.0793 +38750TIP3 H127857 2.420 8.418 21.493 -0.7773 0.7851 -1.1549 +38750TIP3 H227858 2.378 8.564 21.497 0.5995 1.1734 2.4260 +38751TIP3 OH227859 10.032 11.439 2.433 -0.2957 -0.5248 0.0580 +38751TIP3 H127860 9.955 11.434 2.376 -0.5089 0.4657 0.2405 +38751TIP3 H227861 10.055 11.532 2.434 -0.0404 -0.5896 1.2647 +38752TIP3 OH227862 7.194 3.007 20.888 0.1718 0.5002 -0.6669 +38752TIP3 H127863 7.254 3.051 20.947 -0.2460 1.8980 -1.2077 +38752TIP3 H227864 7.247 2.945 20.840 0.5173 -0.6515 1.1278 +38753TIP3 OH227865 10.647 6.760 18.996 0.0948 -0.1005 0.1147 +38753TIP3 H127866 10.701 6.718 19.063 -0.1426 0.2288 0.5125 +38753TIP3 H227867 10.709 6.813 18.945 0.3839 -0.8460 -0.3366 +38754TIP3 OH227868 0.622 0.916 22.732 0.3970 0.1311 0.1812 +38754TIP3 H127869 0.647 0.838 22.683 -1.4961 -0.6331 0.3135 +38754TIP3 H227870 0.604 0.883 22.821 1.6611 1.1085 0.8245 +38755TIP3 OH227871 5.931 2.739 19.098 0.1015 0.1804 -0.0012 +38755TIP3 H127872 5.946 2.791 19.177 1.7944 -1.5360 0.9070 +38755TIP3 H227873 5.915 2.803 19.029 2.3969 1.9428 0.9835 +38756TIP3 OH227874 1.583 2.973 22.435 -0.5455 -0.2125 0.4431 +38756TIP3 H127875 1.597 3.066 22.449 1.2951 -0.5872 1.5169 +38756TIP3 H227876 1.579 2.963 22.339 -0.8675 0.9727 0.3270 +38757TIP3 OH227877 5.380 8.523 1.279 -0.0626 -0.5302 -0.4121 +38757TIP3 H127878 5.380 8.619 1.279 -0.7800 -0.4638 1.6508 +38757TIP3 H227879 5.460 8.498 1.233 1.2041 1.1144 0.7789 +38758TIP3 OH227880 7.723 2.358 21.719 -0.2748 -0.2455 0.1784 +38758TIP3 H127881 7.814 2.362 21.751 0.2771 -0.1089 -1.3520 +38758TIP3 H227882 7.713 2.434 21.663 -1.5474 0.0671 0.7983 +38759TIP3 OH227883 0.594 9.900 1.666 0.3762 -0.1651 -0.3377 +38759TIP3 H127884 0.686 9.923 1.681 0.9576 -1.2583 -1.9966 +38759TIP3 H227885 0.585 9.812 1.701 0.4506 -0.7562 -1.7431 +38760TIP3 OH227886 0.164 4.656 2.853 0.2691 -1.1676 -0.2925 +38760TIP3 H127887 0.256 4.630 2.851 0.6117 0.0094 -1.0852 +38760TIP3 H227888 0.117 4.577 2.880 1.5462 -1.6593 0.5667 +38761TIP3 OH227889 1.909 9.251 1.934 0.2393 -0.9090 -0.2037 +38761TIP3 H127890 1.963 9.229 1.858 -1.2133 -1.1326 -1.2111 +38761TIP3 H227891 1.887 9.343 1.922 -0.2882 -1.0395 -0.2401 +38762TIP3 OH227892 9.287 0.596 2.435 -1.0275 -0.0491 0.4943 +38762TIP3 H127893 9.248 0.676 2.399 -1.0512 -0.2789 0.0163 +38762TIP3 H227894 9.212 0.544 2.464 -0.9800 0.4961 1.6555 +38763TIP3 OH227895 8.344 4.279 21.426 -0.1128 -0.1236 -0.3244 +38763TIP3 H127896 8.436 4.255 21.435 -0.6108 -1.8822 0.6521 +38763TIP3 H227897 8.327 4.336 21.502 -0.0936 -0.7434 0.1542 +38764TIP3 OH227898 8.187 10.515 3.052 0.3693 0.1836 0.1230 +38764TIP3 H127899 8.211 10.574 2.981 0.7585 -2.4635 -2.1011 +38764TIP3 H227900 8.260 10.522 3.114 1.3736 0.5575 -1.0655 +38765TIP3 OH227901 2.058 7.293 12.024 -0.4738 0.2592 -0.0788 +38765TIP3 H127902 2.020 7.269 12.108 -0.2563 1.2916 0.3270 +38765TIP3 H227903 2.152 7.278 12.034 -0.4729 0.1639 -0.2185 +38766TIP3 OH227904 4.968 8.242 23.348 -0.2045 0.5346 -0.2705 +38766TIP3 H127905 4.905 8.290 23.293 -0.1034 2.2412 1.0158 +38766TIP3 H227906 4.918 8.213 23.424 0.3381 1.0808 0.3102 +38767TIP3 OH227907 2.461 6.354 20.535 -0.1820 0.3143 0.1566 +38767TIP3 H127908 2.482 6.443 20.565 -0.3607 0.2911 0.3599 +38767TIP3 H227909 2.540 6.303 20.553 1.4547 1.2477 -3.5832 +38768TIP3 OH227910 7.489 9.681 3.356 -0.0350 0.1608 0.8339 +38768TIP3 H127911 7.577 9.693 3.394 1.1559 0.7764 -1.9027 +38768TIP3 H227912 7.470 9.765 3.314 -1.3320 -0.4517 0.1617 +38769TIP3 OH227913 0.403 9.697 20.452 -0.0771 -0.4526 -0.2882 +38769TIP3 H127914 0.486 9.650 20.459 -0.0724 -0.5981 -1.2022 +38769TIP3 H227915 0.376 9.711 20.542 1.2231 0.0936 0.0381 +38770TIP3 OH227916 5.843 5.892 20.010 -0.4928 -0.1537 0.2164 +38770TIP3 H127917 5.830 5.811 20.058 0.8824 -0.1855 0.5707 +38770TIP3 H227918 5.770 5.896 19.949 -3.4986 0.8196 3.5239 +38771TIP3 OH227919 9.375 7.007 1.653 -0.4983 0.1339 -0.1588 +38771TIP3 H127920 9.305 7.008 1.587 -0.8559 -3.6437 -0.0264 +38771TIP3 H227921 9.329 7.021 1.736 -0.8479 -0.5298 -0.2373 +38772TIP3 OH227922 11.172 4.518 20.342 -0.7530 0.1207 -0.4881 +38772TIP3 H127923 11.230 4.473 20.280 -0.4202 0.6385 -0.5618 +38772TIP3 H227924 11.085 4.485 20.323 -0.4592 -0.8300 -0.2420 +38773TIP3 OH227925 8.115 4.540 3.923 0.2917 0.2050 -0.2768 +38773TIP3 H127926 8.149 4.466 3.973 -0.3553 0.6726 0.8856 +38773TIP3 H227927 8.143 4.618 3.971 0.1746 0.6937 -0.9700 +38774TIP3 OH227928 6.879 2.122 21.489 -0.1744 -0.2272 0.0624 +38774TIP3 H127929 6.789 2.096 21.505 -0.8088 0.5621 -1.8953 +38774TIP3 H227930 6.886 2.126 21.393 2.3636 -1.6876 0.0754 +38775TIP3 OH227931 2.626 9.714 0.856 0.3921 -0.6213 0.2156 +38775TIP3 H127932 2.563 9.642 0.847 -2.0461 0.9924 2.6955 +38775TIP3 H227933 2.673 9.696 0.937 1.2764 -0.4617 -0.2464 +38776TIP3 OH227934 7.183 7.959 19.977 0.3006 0.0606 0.4346 +38776TIP3 H127935 7.093 7.944 19.948 0.3469 -0.2515 0.4393 +38776TIP3 H227936 7.235 7.953 19.897 0.3756 -0.3184 0.5081 +38777TIP3 OH227937 5.110 0.015 0.546 -0.5443 0.1312 -0.3333 +38777TIP3 H127938 5.062 0.087 0.586 -0.5034 0.5476 -1.0264 +38777TIP3 H227939 5.198 0.020 0.584 -0.0163 1.5165 -1.6205 +38778TIP3 OH227940 1.380 9.816 0.773 -0.9280 -0.2591 0.0738 +38778TIP3 H127941 1.311 9.868 0.734 -1.5012 0.1070 1.5231 +38778TIP3 H227942 1.337 9.735 0.800 -0.4427 -0.7029 -0.4440 +38779TIP3 OH227943 6.828 9.018 22.312 0.4440 -0.1821 0.0957 +38779TIP3 H127944 6.922 9.037 22.313 0.9094 -2.1290 -1.1757 +38779TIP3 H227945 6.819 8.938 22.363 -0.6458 0.3279 0.7429 +38780TIP3 OH227946 11.344 5.565 22.441 0.0561 -0.4760 -0.4449 +38780TIP3 H127947 11.373 5.476 22.460 -1.1916 -0.7155 0.4211 +38780TIP3 H227948 11.414 5.621 22.476 -0.5684 -1.0356 1.8249 +38781TIP3 OH227949 1.731 5.130 2.059 0.0535 0.3864 0.0992 +38781TIP3 H127950 1.766 5.172 2.138 1.7092 -0.7483 0.0267 +38781TIP3 H227951 1.773 5.177 1.986 -0.6276 0.7190 -0.0853 +38782TIP3 OH227952 5.558 7.589 1.815 -0.4266 -0.1464 0.0925 +38782TIP3 H127953 5.494 7.520 1.832 0.1283 -0.4638 0.9491 +38782TIP3 H227954 5.509 7.670 1.827 -1.1763 -0.3625 -1.2832 +38783TIP3 OH227955 3.762 2.847 0.795 -0.4118 0.2100 -0.4145 +38783TIP3 H127956 3.729 2.867 0.882 -1.3331 -0.9425 -0.4736 +38783TIP3 H227957 3.850 2.883 0.794 -0.0274 -0.5763 1.3366 +38784TIP3 OH227958 1.757 10.352 1.183 0.3838 0.3812 0.4882 +38784TIP3 H127959 1.752 10.258 1.199 1.5610 0.6159 2.6647 +38784TIP3 H227960 1.668 10.384 1.197 -0.5140 -0.5854 -2.3003 +38785TIP3 OH227961 7.449 3.548 22.078 0.0528 0.7161 -0.3179 +38785TIP3 H127962 7.516 3.583 22.136 -0.9662 -0.3638 1.6254 +38785TIP3 H227963 7.476 3.458 22.061 -0.8502 0.2712 0.4830 +38786TIP3 OH227964 1.128 4.726 19.573 0.2182 -0.2183 0.7401 +38786TIP3 H127965 1.047 4.775 19.580 0.3192 0.0149 0.3438 +38786TIP3 H227966 1.177 4.772 19.504 0.3726 -0.7900 0.4664 +38787TIP3 OH227967 6.419 0.832 22.811 -0.6292 0.0501 -0.3293 +38787TIP3 H127968 6.506 0.864 22.788 -0.8896 0.6927 -0.4265 +38787TIP3 H227969 6.392 0.781 22.734 0.5246 -1.9790 0.5319 +38788TIP3 OH227970 8.486 4.758 4.007 -0.0848 -1.1145 0.8640 +38788TIP3 H127971 8.494 4.770 4.101 -0.1640 -1.0303 0.8603 +38788TIP3 H227972 8.402 4.798 3.984 0.6128 0.2156 0.5293 +38789TIP3 OH227973 2.821 3.451 1.839 0.3357 0.1323 -0.4664 +38789TIP3 H127974 2.870 3.522 1.881 -0.5652 0.6601 -0.2871 +38789TIP3 H227975 2.761 3.495 1.779 -0.0140 -0.4944 -0.5885 +38790TIP3 OH227976 6.017 4.890 4.658 -0.1931 -0.6472 0.8846 +38790TIP3 H127977 6.022 4.958 4.725 -1.3707 -2.3090 2.7883 +38790TIP3 H227978 6.106 4.883 4.623 0.2058 0.9960 1.5211 +38791TIP3 OH227979 3.878 1.452 23.397 0.4089 0.3306 0.5771 +38791TIP3 H127980 3.817 1.508 23.445 1.3493 0.5770 1.5050 +38791TIP3 H227981 3.851 1.461 23.305 -0.3014 1.2319 0.8541 +38792TIP3 OH227982 7.233 8.206 1.879 0.1600 0.0325 -0.1646 +38792TIP3 H127983 7.156 8.264 1.879 -0.0034 -0.1062 -2.6953 +38792TIP3 H227984 7.289 8.242 1.949 -0.9307 1.8669 -0.1456 +38793TIP3 OH227985 7.684 3.039 1.081 0.1524 -0.2906 0.3374 +38793TIP3 H127986 7.591 3.062 1.078 -0.0596 -1.1798 -2.5657 +38793TIP3 H227987 7.727 3.107 1.029 1.4096 0.8001 2.6053 +38794TIP3 OH227988 9.157 1.508 21.094 0.4810 -0.4940 0.4652 +38794TIP3 H127989 9.085 1.447 21.080 1.0160 -1.6338 2.3251 +38794TIP3 H227990 9.127 1.567 21.163 1.2011 -0.8370 1.0940 +38795TIP3 OH227991 3.715 2.160 1.665 0.0895 -0.3982 0.1118 +38795TIP3 H127992 3.747 2.205 1.587 -1.3635 0.6178 0.0512 +38795TIP3 H227993 3.619 2.167 1.659 -0.0959 -1.5042 1.2876 +38796TIP3 OH227994 9.839 1.410 3.100 0.2664 0.1682 -0.3605 +38796TIP3 H127995 9.852 1.390 3.007 0.1120 0.3288 -0.4181 +38796TIP3 H227996 9.917 1.457 3.126 -0.6372 2.1037 -0.9848 +38797TIP3 OH227997 5.888 8.397 22.813 0.3200 -0.2332 -0.6901 +38797TIP3 H127998 5.968 8.385 22.762 2.1713 -3.0124 2.5227 +38797TIP3 H227999 5.880 8.492 22.822 0.9202 0.3262 -4.3208 +38798TIP3 OH228000 6.941 2.851 3.212 0.2859 -0.3707 0.1430 +38798TIP3 H128001 7.021 2.842 3.264 -0.3420 -1.4492 0.9496 +38798TIP3 H228002 6.948 2.938 3.173 1.4217 -0.0822 0.9434 +38799TIP3 OH228003 6.525 5.201 23.090 -0.2383 0.1115 0.0570 +38799TIP3 H128004 6.475 5.122 23.070 0.1254 0.0682 -0.7094 +38799TIP3 H228005 6.590 5.173 23.155 3.9577 -1.8350 -4.4158 +38800TIP3 OH228006 9.270 7.748 3.268 -0.0633 -0.5512 -0.0584 +38800TIP3 H128007 9.293 7.830 3.225 -1.0395 -1.2359 -2.0309 +38800TIP3 H228008 9.176 7.737 3.250 -0.4204 -1.1324 1.8977 +38801TIP3 OH228009 0.367 7.550 22.077 -0.4036 -0.2894 0.1662 +38801TIP3 H128010 0.459 7.543 22.054 -0.5476 -0.1224 -0.4809 +38801TIP3 H228011 0.336 7.626 22.029 -1.2634 -1.2935 -0.9304 +38802TIP3 OH228012 2.312 2.028 3.197 -0.4564 0.4544 -0.2935 +38802TIP3 H128013 2.239 2.018 3.135 -0.8034 -2.0509 0.3916 +38802TIP3 H228014 2.274 2.073 3.272 -1.4575 -1.1327 0.2009 +38803TIP3 OH228015 9.575 3.063 23.372 0.3402 0.0426 -0.1363 +38803TIP3 H128016 9.554 2.993 23.435 -0.0093 0.3443 0.0895 +38803TIP3 H228017 9.519 3.044 23.296 -1.7216 1.4959 0.9087 +38804TIP3 OH228018 2.442 4.195 0.036 -0.3284 -0.5640 0.4017 +38804TIP3 H128019 2.406 4.238 0.114 0.5146 -1.4633 1.3118 +38804TIP3 H228020 2.441 4.102 0.057 2.2341 -0.6543 0.3638 +38805TIP3 OH228021 9.076 6.702 1.172 -0.6564 -0.5038 0.1860 +38805TIP3 H128022 8.999 6.751 1.199 0.8132 2.2252 -0.2728 +38805TIP3 H228023 9.061 6.613 1.205 -3.7994 -0.0101 0.3722 +38806TIP3 OH228024 3.882 0.700 20.992 -0.3263 0.3653 -0.0487 +38806TIP3 H128025 3.934 0.646 21.051 0.4034 0.4705 -0.5879 +38806TIP3 H228026 3.800 0.652 20.982 0.0853 -0.3449 -0.0471 +38807TIP3 OH228027 8.163 8.719 0.629 0.2127 -0.3176 -0.4740 +38807TIP3 H128028 8.109 8.782 0.582 -1.1493 -0.5131 0.7604 +38807TIP3 H228029 8.247 8.763 0.641 -0.3067 0.7692 -0.7128 +38808TIP3 OH228030 7.653 4.504 -0.009 -0.4801 -1.0609 -0.1889 +38808TIP3 H128031 7.686 4.498 0.080 0.7095 3.0661 -0.1501 +38808TIP3 H228032 7.560 4.522 -0.000 -0.2392 0.0130 0.3053 +38809TIP3 OH228033 5.650 1.553 22.519 0.2273 -0.0541 0.2101 +38809TIP3 H128034 5.726 1.580 22.467 -0.0068 -0.0150 -0.1110 +38809TIP3 H228035 5.660 1.458 22.527 -0.0832 -0.1473 -0.4618 +38810TIP3 OH228036 7.536 0.378 2.498 -0.5958 0.1088 -0.2760 +38810TIP3 H128037 7.513 0.369 2.406 -2.0724 0.2335 0.0441 +38810TIP3 H228038 7.512 0.294 2.537 -1.3372 0.5401 0.2322 +38811TIP3 OH228039 3.204 8.564 20.491 0.9064 -0.0617 0.2586 +38811TIP3 H128040 3.151 8.511 20.550 0.1033 -0.7526 -1.0375 +38811TIP3 H228041 3.295 8.544 20.516 0.7143 -3.3661 -1.1853 +38812TIP3 OH228042 1.533 9.093 22.626 -0.0644 -0.6475 -0.5142 +38812TIP3 H128043 1.589 9.164 22.659 -1.6044 0.1651 0.4862 +38812TIP3 H228044 1.592 9.018 22.619 1.4138 0.4726 -0.7018 +38813TIP3 OH228045 3.975 6.973 1.884 0.1265 -0.0452 0.0339 +38813TIP3 H128046 3.990 6.889 1.840 -0.5183 -0.1315 -0.0320 +38813TIP3 H228047 3.905 7.014 1.834 0.5063 0.5847 0.0069 +38814TIP3 OH228048 6.128 1.416 22.885 -0.1774 0.3859 0.1137 +38814TIP3 H128049 6.033 1.411 22.871 0.0641 -0.7479 -1.5216 +38814TIP3 H228050 6.141 1.391 22.976 -1.5103 1.4710 0.6195 +38815TIP3 OH228051 2.390 9.385 22.229 0.4270 0.1902 -0.2314 +38815TIP3 H128052 2.403 9.437 22.150 0.9475 -0.1302 -0.3555 +38815TIP3 H228053 2.376 9.296 22.198 0.4858 0.0891 0.0300 +38816TIP3 OH228054 6.552 1.185 2.678 -0.2564 -0.3438 -0.1929 +38816TIP3 H128055 6.586 1.209 2.591 -1.3731 -1.4700 -0.9682 +38816TIP3 H228056 6.619 1.128 2.715 -0.2571 -0.7159 -0.7590 +38817TIP3 OH228057 4.512 4.658 3.611 0.7152 0.5512 -0.1838 +38817TIP3 H128058 4.433 4.693 3.652 1.5887 -0.3105 2.4378 +38817TIP3 H228059 4.482 4.581 3.562 -0.2015 0.8045 -0.0354 +38818TIP3 OH228060 5.500 0.613 2.137 0.3493 0.5006 -0.1096 +38818TIP3 H128061 5.461 0.552 2.074 1.1217 -0.5105 0.3589 +38818TIP3 H228062 5.428 0.639 2.193 -0.1747 0.7288 -0.8665 +38819TIP3 OH228063 9.990 3.797 23.143 -0.3975 0.6254 0.0833 +38819TIP3 H128064 9.905 3.759 23.165 -0.1904 -0.4776 -0.8741 +38819TIP3 H228065 10.018 3.748 23.065 1.9610 -0.3463 1.4256 +38820TIP3 OH228066 3.872 2.328 2.563 0.2960 0.2005 0.1832 +38820TIP3 H128067 3.851 2.236 2.580 -0.8679 0.3533 -0.3662 +38820TIP3 H228068 3.788 2.370 2.550 0.8771 0.7554 -2.5863 +38821TIP3 OH228069 7.613 3.919 22.363 0.5742 0.2643 -0.1979 +38821TIP3 H128070 7.615 3.932 22.458 0.1387 0.6326 -0.2346 +38821TIP3 H228071 7.658 3.835 22.349 -1.6652 -1.1773 0.6162 +38822TIP3 OH228072 7.478 0.163 0.780 -0.0633 0.6766 -0.0052 +38822TIP3 H128073 7.434 0.136 0.861 0.2281 0.4578 0.0815 +38822TIP3 H228074 7.543 0.228 0.808 0.4238 0.1907 0.0180 +38823TIP3 OH228075 7.298 4.838 21.409 0.0750 0.3501 -0.2731 +38823TIP3 H128076 7.325 4.747 21.426 -1.2768 -0.3399 -1.6190 +38823TIP3 H228077 7.316 4.851 21.316 -1.7499 0.7131 -0.6008 +38824TIP3 OH228078 5.346 10.666 3.286 -0.3593 0.0086 -0.0824 +38824TIP3 H128079 5.329 10.653 3.379 -0.9801 -1.0732 -0.3305 +38824TIP3 H228080 5.441 10.666 3.278 -0.2510 1.6668 0.7377 +38825TIP3 OH228081 4.742 7.430 2.623 0.0412 -0.1209 -0.6231 +38825TIP3 H128082 4.804 7.357 2.621 -1.1817 -1.1756 -0.8833 +38825TIP3 H228083 4.661 7.393 2.656 -0.6945 1.0675 -1.0092 +38826TIP3 OH228084 4.690 0.931 20.341 -0.6438 -0.3754 0.2722 +38826TIP3 H128085 4.771 0.964 20.379 -0.8986 -1.6906 2.0618 +38826TIP3 H228086 4.643 1.010 20.314 -0.3342 0.6613 2.5120 +38827TIP3 OH228087 2.286 11.270 2.243 -0.1757 0.3800 -0.3997 +38827TIP3 H128088 2.227 11.304 2.310 -0.9677 0.0261 -0.9115 +38827TIP3 H228089 2.336 11.347 2.215 2.0550 0.1327 2.3748 +38828TIP3 OH228090 6.860 0.956 3.311 -0.0941 0.3558 0.3188 +38828TIP3 H128091 6.933 0.996 3.263 -1.2086 1.7060 -0.3112 +38828TIP3 H228092 6.842 1.016 3.383 -0.8708 0.2658 0.2081 +38829TIP3 OH228093 0.896 10.831 4.345 -0.0576 0.3675 -0.6324 +38829TIP3 H128094 0.972 10.778 4.368 0.3234 0.5976 -1.3399 +38829TIP3 H228095 0.866 10.868 4.429 0.0368 -0.4647 -0.2185 +38830TIP3 OH228096 1.530 3.910 3.119 -0.1398 0.4180 0.3699 +38830TIP3 H128097 1.545 3.904 3.024 0.9403 0.4980 0.5234 +38830TIP3 H228098 1.462 3.845 3.137 -0.1320 0.1838 -0.4178 +38831TIP3 OH228099 1.450 8.940 1.785 -0.5466 -0.3739 -0.2069 +38831TIP3 H128100 1.361 8.971 1.801 -0.4698 -0.4337 0.3588 +38831TIP3 H228101 1.459 8.939 1.689 -0.5360 1.3888 -0.2567 +38832TIP3 OH228102 3.268 3.478 1.818 -0.4602 -0.0604 -0.0546 +38832TIP3 H128103 3.195 3.454 1.761 0.5536 -2.9819 -0.3134 +38832TIP3 H228104 3.308 3.394 1.841 -0.2173 0.9873 4.2237 +38833TIP3 OH228105 2.675 1.029 21.384 0.1935 -0.0742 -0.6136 +38833TIP3 H128106 2.613 0.975 21.434 0.8310 -0.7902 -0.5760 +38833TIP3 H228107 2.627 1.055 21.306 0.3175 -1.9206 -1.3593 +38834TIP3 OH228108 7.628 1.322 21.391 0.1395 -0.1731 0.3579 +38834TIP3 H128109 7.602 1.413 21.408 1.1311 0.5635 -1.7294 +38834TIP3 H228110 7.578 1.297 21.313 1.5171 -0.6191 -0.4125 +38835TIP3 OH228111 1.995 4.489 1.877 -0.2316 -0.2448 -0.0482 +38835TIP3 H128112 1.907 4.528 1.876 0.4620 1.3889 0.5121 +38835TIP3 H228113 1.995 4.432 1.954 -1.5912 -2.2863 -1.4390 +38836TIP3 OH228114 8.458 8.532 0.627 -0.0962 -0.3092 -0.2244 +38836TIP3 H128115 8.540 8.492 0.656 0.7603 -0.3227 -2.4971 +38836TIP3 H228116 8.479 8.624 0.615 -0.4605 -0.2755 -0.6221 +38837TIP3 OH228117 9.151 9.589 2.692 -0.4745 0.2812 -0.3516 +38837TIP3 H128118 9.181 9.667 2.645 0.1835 0.1588 -0.1514 +38837TIP3 H228119 9.154 9.614 2.785 2.6791 -0.8690 -0.0089 +38838TIP3 OH228120 2.729 7.570 19.690 -0.1681 0.0812 -0.5222 +38838TIP3 H128121 2.780 7.515 19.631 3.4176 2.7429 -0.2926 +38838TIP3 H228122 2.738 7.526 19.775 2.2256 0.6001 -0.4203 +38839TIP3 OH228123 0.444 6.180 2.436 0.2630 -0.4273 0.7607 +38839TIP3 H128124 0.383 6.133 2.493 1.4712 -0.1603 2.3325 +38839TIP3 H228125 0.530 6.142 2.456 0.8835 0.5389 0.0208 +38840TIP3 OH228126 11.551 0.997 3.159 -0.8969 -0.0695 -0.1084 +38840TIP3 H128127 11.567 1.080 3.114 1.0574 -1.0106 -1.3233 +38840TIP3 H228128 11.534 1.022 3.250 1.5612 1.6327 -0.0006 +38841TIP3 OH228129 4.308 8.581 4.139 -0.3623 0.2625 0.6007 +38841TIP3 H128130 4.214 8.585 4.157 -0.4079 1.7633 0.1754 +38841TIP3 H228131 4.314 8.540 4.052 -0.5115 -1.1694 1.2387 +38842TIP3 OH228132 6.794 10.933 2.232 -0.0500 0.2662 -0.3645 +38842TIP3 H128133 6.761 11.019 2.258 -0.3103 0.2664 -0.6855 +38842TIP3 H228134 6.806 10.940 2.137 -0.1106 -0.0628 -0.3965 +38843TIP3 OH228135 11.268 1.041 2.301 -0.4401 -0.2599 0.0960 +38843TIP3 H128136 11.273 1.029 2.206 0.8956 -1.2609 0.2536 +38843TIP3 H228137 11.348 1.000 2.334 0.1706 1.8950 1.5070 +38844TIP3 OH228138 7.737 9.090 3.001 0.0585 0.7649 -0.6860 +38844TIP3 H128139 7.765 9.037 2.926 0.3720 -0.9759 0.5921 +38844TIP3 H228140 7.642 9.085 3.000 0.0351 1.2494 -1.2960 +38845TIP3 OH228141 7.830 5.601 4.002 0.3379 0.2378 0.7367 +38845TIP3 H128142 7.917 5.641 4.001 0.3890 0.2530 -1.9740 +38845TIP3 H228143 7.789 5.631 3.920 -1.5194 -1.2330 1.0608 +38846TIP3 OH228144 7.304 5.043 0.059 -0.2886 0.2087 0.1093 +38846TIP3 H128145 7.277 5.007 0.144 0.7053 0.5130 0.5674 +38846TIP3 H228146 7.354 4.973 0.018 0.4505 0.5538 0.4007 +38847TIP3 OH228147 0.854 11.385 22.840 0.0111 -0.3632 -0.0477 +38847TIP3 H128148 0.798 11.461 22.855 -1.2609 -1.4100 0.7256 +38847TIP3 H228149 0.927 11.419 22.788 -0.2876 1.4606 0.6441 +38848TIP3 OH228150 1.959 7.071 1.417 0.2665 -0.1787 0.0271 +38848TIP3 H128151 1.905 7.046 1.492 0.1589 -0.0913 -0.0210 +38848TIP3 H228152 1.927 7.016 1.345 -0.4926 0.6320 -0.2725 +38849TIP3 OH228153 4.716 11.667 2.765 0.3382 -0.1401 0.7045 +38849TIP3 H128154 4.718 11.673 2.860 0.2528 0.2145 0.6874 +38849TIP3 H228155 4.764 11.745 2.735 -3.0451 2.0200 0.4140 +38850TIP3 OH228156 4.033 9.965 1.287 0.2006 0.2422 -0.4588 +38850TIP3 H128157 3.997 10.036 1.340 0.5719 0.8137 -0.9396 +38850TIP3 H228158 4.078 10.011 1.215 -0.2891 -0.4992 -1.2568 +38851TIP3 OH228159 1.919 10.183 23.078 0.5339 -0.0942 -0.2527 +38851TIP3 H128160 1.847 10.228 23.034 1.1262 -0.6091 -1.8439 +38851TIP3 H228161 1.998 10.224 23.041 1.0549 -0.5451 0.3519 +38852TIP3 OH228162 1.885 1.736 0.086 0.4131 0.1859 0.4807 +38852TIP3 H128163 1.873 1.780 0.171 -1.2639 0.6218 0.0386 +38852TIP3 H228164 1.855 1.647 0.101 0.3766 0.1882 0.4206 +38853TIP3 OH228165 6.826 7.558 2.133 0.3065 0.1614 -0.0561 +38853TIP3 H128166 6.917 7.529 2.122 0.4980 0.0847 1.4995 +38853TIP3 H228167 6.777 7.477 2.148 0.3074 0.3652 1.0604 +38854TIP3 OH228168 10.915 5.172 21.990 0.5969 0.2518 0.2906 +38854TIP3 H128169 10.998 5.170 22.039 1.4430 1.2232 -1.0270 +38854TIP3 H228170 10.928 5.239 21.924 -0.3138 -1.3043 -1.5779 +38855TIP3 OH228171 7.460 3.117 0.412 0.1818 -0.0728 0.0380 +38855TIP3 H128172 7.461 3.064 0.332 -1.9087 0.0668 -0.1456 +38855TIP3 H228173 7.451 3.052 0.482 -1.0058 -0.0682 -0.0885 +38856TIP3 OH228174 3.603 9.086 22.045 0.3579 -0.3246 0.0105 +38856TIP3 H128175 3.649 9.114 21.966 1.6301 0.7005 1.0651 +38856TIP3 H228176 3.660 9.114 22.117 -1.2336 -0.3121 1.3244 +38857TIP3 OH228177 0.379 0.636 0.976 -0.3578 -0.3354 0.4377 +38857TIP3 H128178 0.354 0.653 0.886 -0.9187 0.6565 0.7640 +38857TIP3 H228179 0.333 0.703 1.027 0.2617 -0.6251 1.4139 +38858TIP3 OH228180 0.223 5.623 1.883 0.3573 0.2341 0.8352 +38858TIP3 H128181 0.301 5.621 1.827 0.3782 -0.1868 0.8716 +38858TIP3 H228182 0.237 5.697 1.942 1.1274 -0.3397 1.4000 +38859TIP3 OH228183 4.508 5.463 22.171 0.2845 -0.1052 0.1678 +38859TIP3 H128184 4.448 5.421 22.233 0.7712 -0.7300 0.2336 +38859TIP3 H228185 4.594 5.457 22.213 1.1854 -3.2558 -1.7703 +38860TIP3 OH228186 2.166 10.810 2.434 0.0154 0.3129 0.7579 +38860TIP3 H128187 2.188 10.853 2.351 -0.3317 -0.6332 0.1626 +38860TIP3 H228188 2.219 10.857 2.499 1.2346 0.2768 -0.1599 +38861TIP3 OH228189 10.529 10.652 1.860 0.2143 0.0409 0.0502 +38861TIP3 H128190 10.460 10.610 1.910 1.3884 -0.4513 1.3374 +38861TIP3 H228191 10.522 10.745 1.883 0.3594 -0.0985 0.6898 +38862TIP3 OH228192 11.293 7.472 0.963 -0.1578 -0.2391 0.6554 +38862TIP3 H128193 11.305 7.377 0.968 1.1504 -0.0504 1.4485 +38862TIP3 H228194 11.220 7.490 1.022 1.1201 -0.5073 2.3819 +38863TIP3 OH228195 2.140 10.769 23.259 0.0225 0.2497 -0.3407 +38863TIP3 H128196 2.076 10.822 23.305 0.5983 0.1297 0.6110 +38863TIP3 H228197 2.149 10.690 23.312 1.7595 0.7356 0.1446 +38864TIP3 OH228198 3.087 1.537 20.174 -0.2673 0.3212 -0.2283 +38864TIP3 H128199 3.123 1.477 20.239 0.3440 1.6684 0.7131 +38864TIP3 H228200 3.012 1.490 20.137 0.1342 -0.9674 0.5556 +38865TIP3 OH228201 1.567 9.589 23.072 -0.2948 -0.0544 0.1809 +38865TIP3 H128202 1.536 9.524 23.136 -0.7413 -0.0262 0.0021 +38865TIP3 H228203 1.621 9.538 23.011 -0.4580 -0.2188 0.1706 +38866TIP3 OH228204 7.034 6.142 2.113 -0.1693 -0.4845 -0.0095 +38866TIP3 H128205 7.027 6.188 2.029 -1.0287 -2.6025 -1.1719 +38866TIP3 H228206 6.968 6.185 2.168 1.4845 1.9913 0.2066 +38867TIP3 OH228207 9.513 7.733 3.416 0.5106 0.2564 -0.7115 +38867TIP3 H128208 9.546 7.822 3.400 0.6704 -0.1175 -2.6450 +38867TIP3 H228209 9.425 7.733 3.378 -1.0801 0.6400 2.6282 +38868TIP3 OH228210 9.175 4.061 19.920 0.3514 -0.2105 -0.0489 +38868TIP3 H128211 9.094 4.082 19.873 0.9641 1.4018 -0.4767 +38868TIP3 H228212 9.188 4.136 19.978 1.5153 -0.4546 0.0314 +38869TIP3 OH228213 2.812 1.146 2.082 0.1264 0.1630 0.1245 +38869TIP3 H128214 2.835 1.239 2.081 -0.6361 0.4186 2.3900 +38869TIP3 H228215 2.717 1.145 2.094 -0.1122 -0.9417 -1.5384 +38870TIP3 OH228216 0.958 6.930 19.783 0.6099 -0.4640 0.6680 +38870TIP3 H128217 1.053 6.933 19.777 0.7333 2.2418 2.4247 +38870TIP3 H228218 0.928 6.981 19.707 0.7210 0.9472 1.5329 +38871TIP3 OH228219 10.263 10.257 1.186 -0.6267 0.0796 0.1276 +38871TIP3 H128220 10.307 10.339 1.206 -1.0853 0.2442 0.4811 +38871TIP3 H228221 10.332 10.190 1.195 -0.0014 0.5160 -1.1868 +38872TIP3 OH228222 10.114 6.022 23.233 -0.4235 0.5417 0.1085 +38872TIP3 H128223 10.124 5.930 23.211 -1.1135 0.7256 -1.0275 +38872TIP3 H228224 10.033 6.026 23.284 -0.0192 0.4417 0.7850 +38873TIP3 OH228225 7.846 5.101 4.889 0.8205 -0.1592 0.0854 +38873TIP3 H128226 7.869 5.069 4.977 2.1960 0.6646 0.0554 +38873TIP3 H228227 7.911 5.169 4.871 -0.0681 0.3905 -1.1665 +38874TIP3 OH228228 9.098 1.323 20.491 -0.2236 -0.3806 0.5831 +38874TIP3 H128229 9.082 1.320 20.397 -0.7692 -1.3541 0.6927 +38874TIP3 H228230 9.011 1.314 20.531 -0.0553 0.5359 1.1802 +38875TIP3 OH228231 4.597 8.210 2.088 0.0777 0.5956 0.2044 +38875TIP3 H128232 4.645 8.177 2.163 -0.8174 -0.5385 0.3053 +38875TIP3 H228233 4.665 8.243 2.028 0.8162 1.0694 1.2767 +38876TIP3 OH228234 6.751 2.656 2.540 0.0194 0.4357 0.2269 +38876TIP3 H128235 6.768 2.612 2.456 -2.3556 1.7672 -1.0546 +38876TIP3 H228236 6.827 2.635 2.594 1.6259 -0.5241 -2.2374 +38877TIP3 OH228237 0.722 10.947 3.042 -0.3837 0.6937 0.1200 +38877TIP3 H128238 0.652 10.892 3.078 0.2236 -0.3550 -0.2459 +38877TIP3 H228239 0.743 10.906 2.958 -0.2225 1.7696 -0.3762 +38878TIP3 OH228240 8.561 11.249 21.875 0.1183 -0.4032 0.3244 +38878TIP3 H128241 8.652 11.261 21.849 0.1692 -0.7341 0.3550 +38878TIP3 H228242 8.525 11.338 21.875 0.5900 -0.2087 0.8671 +38879TIP3 OH228243 7.606 6.173 3.471 0.3504 -0.4605 -1.1049 +38879TIP3 H128244 7.655 6.191 3.551 -1.2933 -0.9287 0.0748 +38879TIP3 H228245 7.649 6.097 3.433 1.6666 0.2800 -1.1380 +38880TIP3 OH228246 4.041 9.611 4.108 -0.2110 -0.6615 -0.3639 +38880TIP3 H128247 4.006 9.687 4.061 -2.0996 -0.1213 1.7577 +38880TIP3 H228248 4.129 9.599 4.072 -0.8698 0.7950 -2.6974 +38881TIP3 OH228249 1.900 4.293 20.306 -0.9858 0.1536 0.4101 +38881TIP3 H128250 1.895 4.377 20.353 0.5638 -0.4709 1.7672 +38881TIP3 H228251 1.984 4.256 20.331 -1.4304 -1.6153 -0.5383 +38882TIP3 OH228252 8.184 7.019 0.524 0.3625 -0.1353 -0.0626 +38882TIP3 H128253 8.193 6.956 0.595 -0.0713 -0.5083 -0.3297 +38882TIP3 H228254 8.101 6.996 0.483 0.0066 0.8739 0.0873 +38883TIP3 OH228255 5.717 5.490 19.021 -0.4637 -0.4253 0.0969 +38883TIP3 H128256 5.799 5.452 18.991 -0.6968 -0.3987 -0.5888 +38883TIP3 H228257 5.736 5.523 19.109 -0.1851 -1.8464 0.5969 +38884TIP3 OH228258 2.236 4.383 21.917 0.0760 -0.9661 -0.3288 +38884TIP3 H128259 2.215 4.300 21.959 1.5594 -1.2213 -0.0226 +38884TIP3 H228260 2.303 4.360 21.852 1.0181 0.0721 0.2472 +38885TIP3 OH228261 5.121 3.758 22.554 0.6102 -0.2147 -0.0364 +38885TIP3 H128262 5.132 3.667 22.526 0.4994 0.2658 -1.7930 +38885TIP3 H228263 5.034 3.760 22.594 1.3210 -1.2191 1.6741 +38886TIP3 OH228264 9.916 4.376 3.279 -0.0142 -0.3062 1.0888 +38886TIP3 H128265 9.868 4.425 3.211 -0.1773 -0.5460 1.0313 +38886TIP3 H228266 9.936 4.442 3.346 -0.3301 -0.1827 1.0639 +38887TIP3 OH228267 0.858 2.922 3.915 -0.1737 0.5313 -0.0140 +38887TIP3 H128268 0.841 2.963 4.000 -2.3322 1.2609 -0.7317 +38887TIP3 H228269 0.945 2.953 3.890 -0.0736 1.3970 1.3315 +38888TIP3 OH228270 0.319 2.828 0.326 -0.0617 -0.4332 -0.2249 +38888TIP3 H128271 0.248 2.888 0.346 -0.3267 -1.6099 2.7879 +38888TIP3 H228272 0.281 2.741 0.335 1.4365 -1.0769 0.2421 +38889TIP3 OH228273 3.089 5.451 21.057 0.1015 -0.0095 0.3808 +38889TIP3 H128274 3.021 5.516 21.036 0.0812 0.0978 0.7809 +38889TIP3 H228275 3.107 5.464 21.150 -2.0321 -2.5578 1.2466 +38890TIP3 OH228276 7.138 10.146 2.918 0.4762 -0.9747 0.3544 +38890TIP3 H128277 7.086 10.220 2.951 -1.7745 -3.1156 1.9411 +38890TIP3 H228278 7.110 10.136 2.827 -0.8961 -1.2067 0.7811 +38891TIP3 OH228279 8.557 1.125 20.465 0.5041 0.3694 0.4046 +38891TIP3 H128280 8.507 1.180 20.526 3.0146 3.3061 0.0470 +38891TIP3 H228281 8.512 1.136 20.382 -0.9166 -0.8772 0.9545 +38892TIP3 OH228282 8.083 2.163 20.403 0.3679 0.4008 -0.5250 +38892TIP3 H128283 8.151 2.110 20.443 -0.6937 -0.7203 -0.1403 +38892TIP3 H228284 8.070 2.236 20.463 1.4063 0.7896 -0.7462 +38893TIP3 OH228285 10.300 4.193 20.780 0.0609 -0.1676 -0.3043 +38893TIP3 H128286 10.256 4.112 20.804 1.6380 -0.5223 1.5781 +38893TIP3 H228287 10.231 4.247 20.741 -1.2722 -1.9276 -0.4944 +38894TIP3 OH228288 7.637 3.545 22.883 0.0592 0.6376 0.0891 +38894TIP3 H128289 7.730 3.550 22.860 -0.2021 1.0449 -0.9225 +38894TIP3 H228290 7.591 3.550 22.799 -0.9229 1.6325 0.6687 +38895TIP3 OH228291 7.347 2.388 22.745 -0.2570 -0.4599 -0.0284 +38895TIP3 H128292 7.437 2.400 22.715 0.6599 -0.7153 2.3741 +38895TIP3 H228293 7.298 2.462 22.708 1.1132 0.1037 -0.7530 +38896TIP3 OH228294 3.561 1.479 22.777 0.7433 -0.3339 0.4357 +38896TIP3 H128295 3.537 1.554 22.832 -1.3244 -0.7540 0.1891 +38896TIP3 H228296 3.594 1.518 22.696 0.6145 0.3112 0.6880 +38897TIP3 OH228297 0.073 7.502 1.406 0.4265 0.2649 -0.4783 +38897TIP3 H128298 0.092 7.454 1.486 0.5964 1.2973 0.1086 +38897TIP3 H228299 0.094 7.593 1.426 -1.1174 0.8096 -1.1512 +38898TIP3 OH228300 9.633 5.678 23.407 -0.0419 0.0266 -0.5112 +38898TIP3 H128301 9.554 5.665 23.459 -0.4862 -0.4117 -1.2871 +38898TIP3 H228302 9.684 5.598 23.422 0.1828 0.2355 -0.1441 +38899TIP3 OH228303 5.055 7.127 21.850 0.1195 -0.1219 0.4704 +38899TIP3 H128304 5.007 7.210 21.857 -0.5463 -0.3928 -0.5647 +38899TIP3 H228305 4.989 7.064 21.821 0.9907 -0.6077 -0.5379 +38900TIP3 OH228306 7.491 5.864 1.183 0.1429 0.2235 1.2268 +38900TIP3 H128307 7.439 5.944 1.174 -0.1405 -0.0828 -0.1873 +38900TIP3 H228308 7.559 5.886 1.247 0.6668 1.9179 0.1632 +38901TIP3 OH228309 6.309 1.071 3.045 -0.4046 0.2436 0.2311 +38901TIP3 H128310 6.368 1.041 3.114 -0.0895 0.4935 0.0686 +38901TIP3 H228311 6.282 1.159 3.073 0.2771 0.6351 -0.3101 +38902TIP3 OH228312 2.767 2.764 3.241 0.7654 0.3007 0.3941 +38902TIP3 H128313 2.843 2.746 3.186 1.3920 -0.6652 1.5463 +38902TIP3 H228314 2.765 2.693 3.305 -0.9522 0.4561 0.5737 +38903TIP3 OH228315 2.349 3.756 21.689 -0.5620 0.0648 0.1113 +38903TIP3 H128316 2.322 3.689 21.752 1.7238 -1.3697 -0.3064 +38903TIP3 H228317 2.286 3.749 21.618 -0.2035 -1.9151 -0.0587 +38904TIP3 OH228318 10.587 7.447 22.234 -0.3717 0.6179 0.1195 +38904TIP3 H128319 10.607 7.364 22.190 0.5166 0.5687 0.6030 +38904TIP3 H228320 10.562 7.506 22.162 -0.2007 0.1694 -0.3167 +38905TIP3 OH228321 6.918 4.067 21.854 -0.6454 -0.0913 0.0246 +38905TIP3 H128322 6.949 4.085 21.943 0.9671 0.2616 -0.5626 +38905TIP3 H228323 6.853 3.998 21.864 0.1827 -0.7141 1.4016 +38906TIP3 OH228324 0.274 8.007 19.791 1.0358 0.4198 -0.4775 +38906TIP3 H128325 0.299 8.027 19.881 2.6162 0.6034 -0.9230 +38906TIP3 H228326 0.234 8.088 19.759 -0.8819 -0.0943 0.4621 +38907TIP3 OH228327 6.741 7.869 2.007 0.1011 0.3577 -0.1254 +38907TIP3 H128328 6.832 7.894 1.991 -0.4781 2.6462 -0.3274 +38907TIP3 H228329 6.740 7.835 2.096 1.2630 -0.3435 -0.3690 +38908TIP3 OH228330 0.668 11.318 20.476 -0.3165 -0.3704 -0.1949 +38908TIP3 H128331 0.626 11.265 20.409 0.6130 0.1079 -1.1996 +38908TIP3 H228332 0.604 11.325 20.546 -0.8474 -1.9328 -0.4842 +38909TIP3 OH228333 11.107 3.774 23.262 0.5805 -0.1742 -0.0642 +38909TIP3 H128334 11.095 3.686 23.228 1.0874 0.2204 -1.2962 +38909TIP3 H228335 11.182 3.767 23.321 1.7809 -0.2228 -1.5525 +38910TIP3 OH228336 0.433 8.768 22.952 0.5306 0.5987 0.6820 +38910TIP3 H128337 0.487 8.720 23.015 -0.2653 1.3734 1.9755 +38910TIP3 H228338 0.429 8.857 22.986 0.5839 1.2123 -0.8049 +38911TIP3 OH228339 0.215 6.487 2.722 -0.8172 -0.0565 -0.0331 +38911TIP3 H128340 0.293 6.436 2.743 -0.5250 -0.5463 -2.1040 +38911TIP3 H228341 0.143 6.436 2.760 -0.2408 -0.0558 1.1248 +38912TIP3 OH228342 5.397 2.869 20.110 -0.2497 0.4912 0.1261 +38912TIP3 H128343 5.362 2.788 20.146 0.2559 0.5401 0.7363 +38912TIP3 H228344 5.417 2.923 20.186 1.4490 0.3453 -0.1691 +38913TIP3 OH228345 0.545 7.004 0.305 -0.3098 -0.7343 0.3537 +38913TIP3 H128346 0.576 7.024 0.394 -0.3339 -1.8177 0.6227 +38913TIP3 H228347 0.458 7.042 0.301 0.6795 1.6347 -0.1254 +38914TIP3 OH228348 2.209 6.412 19.492 -0.2664 0.2307 -0.0284 +38914TIP3 H128349 2.148 6.390 19.563 -0.5324 0.5265 -0.1577 +38914TIP3 H228350 2.167 6.486 19.447 -0.2859 -0.1978 -0.7317 +38915TIP3 OH228351 7.072 4.752 1.682 0.4485 0.3355 0.4985 +38915TIP3 H128352 7.070 4.733 1.775 0.9161 -1.5651 0.1456 +38915TIP3 H228353 7.160 4.788 1.667 0.9165 -0.7379 0.5627 +38916TIP3 OH228354 1.165 5.514 19.116 -0.4011 -0.0340 -0.4067 +38916TIP3 H128355 1.246 5.527 19.066 -1.2982 0.2173 -1.8600 +38916TIP3 H228356 1.137 5.602 19.140 -0.8317 -0.0349 -0.8933 +38917TIP3 OH228357 4.107 6.203 3.179 0.0968 -0.3541 0.7337 +38917TIP3 H128358 4.012 6.215 3.174 0.4132 2.7455 -0.2776 +38917TIP3 H228359 4.127 6.140 3.110 -1.1594 -0.7702 0.7171 +38918TIP3 OH228360 2.728 8.053 21.958 0.0291 -0.1814 0.2042 +38918TIP3 H128361 2.716 7.961 21.934 -1.2436 0.2802 -1.0633 +38918TIP3 H228362 2.658 8.071 22.021 0.4971 -0.1588 0.7258 +38919TIP3 OH228363 5.408 8.795 1.275 -0.1925 0.0862 0.0850 +38919TIP3 H128364 5.410 8.799 1.179 -0.9216 -0.0255 0.0618 +38919TIP3 H228365 5.458 8.871 1.303 -2.1299 1.6135 -0.3918 +38920TIP3 OH228366 5.721 1.219 20.423 -0.4926 -0.2313 0.7624 +38920TIP3 H128367 5.734 1.145 20.483 -1.8330 0.1968 1.6179 +38920TIP3 H228368 5.810 1.245 20.398 0.0738 -0.8711 2.0114 +38921TIP3 OH228369 8.066 4.589 22.872 0.1987 -0.4182 -0.1960 +38921TIP3 H128370 7.998 4.548 22.818 1.2731 -1.2839 -0.9313 +38921TIP3 H228371 8.062 4.541 22.955 -0.8920 0.3596 0.2267 +38922TIP3 OH228372 0.364 8.052 3.480 -0.7626 -0.5891 -0.3211 +38922TIP3 H128373 0.363 7.998 3.558 0.1749 0.0990 0.1937 +38922TIP3 H228374 0.455 8.048 3.449 -0.3750 1.5134 0.3656 +38923TIP3 OH228375 3.058 7.628 22.481 0.1632 -0.3341 -0.0698 +38923TIP3 H128376 3.011 7.579 22.414 -0.7764 0.6356 -0.1464 +38923TIP3 H228377 3.127 7.674 22.433 1.2992 -1.8255 0.0537 +38924TIP3 OH228378 5.520 9.032 2.192 0.3444 -0.1489 -0.3608 +38924TIP3 H128379 5.476 8.951 2.218 0.0404 0.5921 1.5872 +38924TIP3 H228380 5.584 9.003 2.127 1.3364 -2.2412 1.3930 +38925TIP3 OH228381 2.501 1.336 2.833 0.6677 0.4527 -0.2003 +38925TIP3 H128382 2.433 1.390 2.792 -0.2712 -1.3224 -1.1011 +38925TIP3 H228383 2.456 1.292 2.906 1.3081 0.5695 0.2703 +38926TIP3 OH228384 9.238 7.240 20.311 -0.1584 -0.1909 0.1529 +38926TIP3 H128385 9.226 7.166 20.370 0.9433 -0.0035 0.6431 +38926TIP3 H228386 9.333 7.243 20.296 -0.3130 0.4266 -0.7597 +38927TIP3 OH228387 9.557 6.877 3.353 0.2985 -0.0417 -0.0566 +38927TIP3 H128388 9.592 6.932 3.423 -0.4190 1.9258 -1.1832 +38927TIP3 H228389 9.566 6.930 3.274 -2.9326 -0.4056 -0.7699 +38928TIP3 OH228390 1.619 1.714 19.723 0.1191 -0.6441 -0.5728 +38928TIP3 H128391 1.661 1.785 19.772 -2.2039 0.1632 0.3869 +38928TIP3 H228392 1.587 1.654 19.791 -1.3129 -0.5942 -1.1663 +38929TIP3 OH228393 2.550 6.487 3.594 0.1758 -0.2846 0.1952 +38929TIP3 H128394 2.632 6.440 3.609 1.1037 0.7164 -1.4976 +38929TIP3 H228395 2.504 6.434 3.529 0.0587 -0.1861 0.1976 +38930TIP3 OH228396 8.553 8.770 3.096 0.0284 0.0706 0.3493 +38930TIP3 H128397 8.529 8.701 3.035 -0.5946 -1.2754 2.0323 +38930TIP3 H228398 8.631 8.736 3.141 0.4688 1.0252 0.3318 +38931TIP3 OH228399 1.288 2.094 23.109 -0.1563 0.4103 -0.4386 +38931TIP3 H128400 1.350 2.058 23.045 -0.9532 -0.6459 -0.6449 +38931TIP3 H228401 1.322 2.181 23.129 0.7959 0.2679 -1.3526 +38932TIP3 OH228402 0.382 6.028 1.765 -0.0618 0.1686 -0.1848 +38932TIP3 H128403 0.363 6.067 1.850 1.1374 -0.7972 0.5602 +38932TIP3 H228404 0.457 6.078 1.732 0.1390 -0.1340 -0.1898 +38933TIP3 OH228405 6.895 4.795 23.339 0.6989 -0.5591 -0.4531 +38933TIP3 H128406 6.881 4.849 23.261 -3.1963 -2.6027 -1.4190 +38933TIP3 H228407 6.976 4.747 23.321 0.4091 -0.2774 -2.8405 +38934TIP3 OH228408 9.104 0.246 23.036 0.1264 -0.1775 0.4002 +38934TIP3 H128409 9.074 0.310 23.101 0.5361 2.0405 -1.4455 +38934TIP3 H228410 9.192 0.276 23.012 0.6822 -1.9762 0.0684 +38935TIP3 OH228411 7.056 1.324 20.534 0.0902 -0.0338 0.1308 +38935TIP3 H128412 7.043 1.419 20.533 -1.0513 -0.1824 -0.8109 +38935TIP3 H228413 7.082 1.302 20.444 -0.6462 -0.7388 0.0816 +38936TIP3 OH228414 0.190 4.502 3.373 0.3125 -0.0645 0.6700 +38936TIP3 H128415 0.158 4.526 3.460 0.6988 -1.2948 1.1666 +38936TIP3 H228416 0.131 4.548 3.313 -0.5423 0.0649 1.5714 +38937TIP3 OH228417 9.868 8.212 21.506 -0.1438 0.6204 0.2686 +38937TIP3 H128418 9.807 8.203 21.579 -0.8192 0.2756 -0.3147 +38937TIP3 H228419 9.920 8.289 21.527 -1.3921 1.4754 0.3766 +38938TIP3 OH228420 7.509 1.526 20.295 0.1049 0.0567 0.2624 +38938TIP3 H128421 7.473 1.562 20.214 0.3617 -3.0144 -1.3519 +38938TIP3 H228422 7.437 1.474 20.332 1.1947 -1.9206 -0.2600 +38939TIP3 OH228423 10.930 0.920 22.600 -0.9683 0.2163 0.3783 +38939TIP3 H128424 10.994 0.914 22.672 -1.0697 0.7804 0.5167 +38939TIP3 H228425 10.853 0.961 22.639 -0.2165 2.6955 -0.5719 +38940TIP3 OH228426 5.631 5.987 22.178 -0.0494 0.3694 0.7341 +38940TIP3 H128427 5.585 6.069 22.160 0.2755 0.0940 -1.6476 +38940TIP3 H228428 5.724 6.013 22.181 0.1303 0.0116 -0.8849 +38941TIP3 OH228429 7.998 10.848 2.335 0.0056 -0.2122 0.2895 +38941TIP3 H128430 8.058 10.846 2.410 0.7684 0.4325 -0.2791 +38941TIP3 H228431 7.915 10.815 2.369 -0.2931 2.0373 2.0032 +38942TIP3 OH228432 8.890 4.753 20.971 0.1994 0.2884 0.3976 +38942TIP3 H128433 8.881 4.756 21.067 1.9173 0.5037 0.5815 +38942TIP3 H228434 8.841 4.675 20.945 0.8442 -0.5457 1.6088 +38943TIP3 OH228435 5.121 10.914 20.589 0.1746 -0.0194 0.2613 +38943TIP3 H128436 5.079 10.988 20.634 0.9686 1.0882 -0.7832 +38943TIP3 H228437 5.073 10.838 20.621 -3.2500 1.2171 -1.4887 +38944TIP3 OH228438 6.810 7.774 0.593 0.5180 0.2489 -0.7218 +38944TIP3 H128439 6.749 7.775 0.519 0.1309 -1.4272 -0.4498 +38944TIP3 H228440 6.754 7.761 0.669 1.0189 0.9944 -0.2155 +38945TIP3 OH228441 3.479 8.356 21.408 -0.4384 -0.3461 0.2298 +38945TIP3 H128442 3.444 8.437 21.370 -1.1679 0.9737 3.4421 +38945TIP3 H228443 3.572 8.358 21.386 -0.6645 0.7612 -0.7401 +38946TIP3 OH228444 0.933 1.844 22.214 0.8942 0.0811 -0.0012 +38946TIP3 H128445 0.965 1.901 22.144 0.2990 2.7815 1.7595 +38946TIP3 H228446 0.843 1.873 22.229 0.5454 -1.3830 0.9558 +38947TIP3 OH228447 9.041 6.337 19.951 0.3258 -0.2631 -0.5302 +38947TIP3 H128448 9.050 6.363 19.859 -0.2062 1.3472 -0.1676 +38947TIP3 H228449 9.117 6.377 19.994 -0.7618 1.2176 0.1262 +38948TIP3 OH228450 11.510 1.729 20.493 0.1442 -0.1580 0.1914 +38948TIP3 H128451 11.492 1.647 20.447 2.7642 -0.7899 0.1140 +38948TIP3 H228452 11.493 1.710 20.585 -1.1030 -0.1650 -0.0271 +38949TIP3 OH228453 1.200 6.692 0.777 0.2759 0.0393 0.0198 +38949TIP3 H128454 1.149 6.619 0.742 0.7646 -0.0059 -0.6038 +38949TIP3 H228455 1.233 6.659 0.861 -0.3838 -0.0689 0.2467 +38950TIP3 OH228456 10.878 6.333 22.166 -0.2018 0.1896 0.3063 +38950TIP3 H128457 10.911 6.401 22.225 -1.7655 0.1239 1.3061 +38950TIP3 H228458 10.873 6.254 22.220 -0.2913 -0.2328 -0.3079 +38951TIP3 OH228459 8.566 9.775 22.175 -0.2268 -0.0887 0.0555 +38951TIP3 H128460 8.540 9.758 22.266 -0.1371 1.1479 0.3222 +38951TIP3 H228461 8.608 9.860 22.177 -1.7846 0.7772 -1.4306 +38952TIP3 OH228462 2.572 8.220 2.867 0.2367 0.3293 0.2684 +38952TIP3 H128463 2.495 8.190 2.914 -0.5990 2.2072 0.1782 +38952TIP3 H228464 2.539 8.257 2.785 1.4103 -0.3994 -0.5757 +38953TIP3 OH228465 2.470 0.573 2.485 -0.2248 0.0263 0.1448 +38953TIP3 H128466 2.476 0.542 2.575 0.8963 0.8582 0.3701 +38953TIP3 H228467 2.472 0.494 2.431 -1.8107 -0.5425 0.8574 +38954TIP3 OH228468 1.529 6.210 22.200 0.5647 0.3884 0.6204 +38954TIP3 H128469 1.575 6.131 22.230 3.9815 1.3959 -1.3610 +38954TIP3 H228470 1.442 6.179 22.175 1.4949 -2.6079 0.6869 +38955TIP3 OH228471 3.436 4.125 2.947 -0.2737 0.5155 0.2463 +38955TIP3 H128472 3.452 4.087 3.033 -0.8167 2.2084 1.1418 +38955TIP3 H228473 3.341 4.117 2.934 0.0386 -1.5682 -1.1399 +38956TIP3 OH228474 8.105 8.667 22.050 0.3985 -0.2006 0.3710 +38956TIP3 H128475 8.130 8.604 22.118 -1.4316 0.1069 1.3914 +38956TIP3 H228476 8.111 8.752 22.093 2.0675 0.3160 -0.7694 +38957TIP3 OH228477 0.697 4.886 19.361 -0.5380 -0.1875 -0.1570 +38957TIP3 H128478 0.648 4.804 19.371 0.6294 -0.8005 0.7989 +38957TIP3 H228479 0.757 4.869 19.288 -0.3416 -0.1523 -0.0027 +38958TIP3 OH228480 8.209 1.293 0.215 0.0306 0.2074 -0.1121 +38958TIP3 H128481 8.177 1.286 0.125 -1.1954 0.8552 0.2517 +38958TIP3 H228482 8.291 1.342 0.207 1.1227 -1.6555 -1.0795 +38959TIP3 OH228483 4.275 1.122 3.722 -0.1262 0.8253 0.3170 +38959TIP3 H128484 4.333 1.196 3.706 2.2997 -0.7561 1.2463 +38959TIP3 H228485 4.296 1.094 3.811 -0.6787 -1.2114 -0.1408 +38960TIP3 OH228486 1.696 2.102 22.797 -0.1102 0.1763 0.3860 +38960TIP3 H128487 1.692 2.188 22.755 -0.5814 -0.9001 -1.9507 +38960TIP3 H228488 1.787 2.091 22.822 0.3775 0.5720 -1.1378 +38961TIP3 OH228489 11.405 2.672 2.577 0.2696 -0.2601 0.6198 +38961TIP3 H128490 11.485 2.706 2.538 -0.2544 0.3739 0.0660 +38961TIP3 H228491 11.397 2.719 2.661 0.3756 -0.1830 0.5869 +38962TIP3 OH228492 1.906 3.740 0.384 -0.3418 -0.3032 -0.0345 +38962TIP3 H128493 1.853 3.671 0.425 0.3775 -2.7071 -2.8122 +38962TIP3 H228494 1.842 3.796 0.340 -0.8347 -0.2450 0.7359 +38963TIP3 OH228495 3.821 1.341 21.515 0.5907 0.0750 0.4111 +38963TIP3 H128496 3.840 1.330 21.608 0.0249 1.3996 0.7134 +38963TIP3 H228497 3.760 1.415 21.512 1.9166 1.1593 -1.1489 +38964TIP3 OH228498 10.024 8.881 23.503 -0.3000 0.4760 -0.3725 +38964TIP3 H128499 9.933 8.899 23.527 0.0410 -0.4146 1.8496 +38964TIP3 H228500 10.074 8.953 23.542 -0.0370 1.1600 -1.8899 +38965TIP3 OH228501 2.989 1.729 20.374 -0.0101 0.3295 -0.1382 +38965TIP3 H128502 3.085 1.729 20.373 0.0296 -1.1650 0.4492 +38965TIP3 H228503 2.965 1.704 20.285 0.1336 1.2269 -0.4307 +38966TIP3 OH228504 6.934 3.970 0.360 0.4538 -0.5470 0.8154 +38966TIP3 H128505 7.009 4.027 0.346 0.2385 -0.3448 0.4810 +38966TIP3 H228506 6.876 4.019 0.418 -1.4813 1.2211 -2.3145 +38967TIP3 OH228507 2.579 6.493 4.011 -0.3812 0.2264 -0.7841 +38967TIP3 H128508 2.568 6.563 3.947 -1.7240 0.0201 -0.8009 +38967TIP3 H228509 2.567 6.535 4.096 0.6549 0.3533 -0.6851 +38968TIP3 OH228510 6.233 7.585 0.190 -0.3564 -0.1305 0.3568 +38968TIP3 H128511 6.203 7.545 0.272 0.5606 0.8192 1.1908 +38968TIP3 H228512 6.187 7.669 0.186 2.7504 1.8528 2.2133 +38969TIP3 OH228513 9.490 7.203 0.623 0.3941 -0.5351 -0.0975 +38969TIP3 H128514 9.477 7.136 0.690 0.9787 -0.9067 -0.3451 +38969TIP3 H228515 9.445 7.169 0.546 -1.0065 0.2877 0.3367 +38970TIP3 OH228516 5.746 9.092 3.402 -0.2929 0.1571 0.2645 +38970TIP3 H128517 5.796 9.122 3.326 -0.8261 1.2821 0.3260 +38970TIP3 H228518 5.654 9.101 3.376 -0.4755 -0.3928 0.6955 +38971TIP3 OH228519 3.359 2.517 22.011 0.3781 -0.6825 -0.5609 +38971TIP3 H128520 3.297 2.456 22.051 0.0807 0.4798 0.8553 +38971TIP3 H228521 3.323 2.604 22.031 1.4183 -0.0172 -1.4718 +38972TIP3 OH228522 8.944 0.550 21.106 -0.5780 0.3225 0.4596 +38972TIP3 H128523 8.994 0.616 21.153 0.5320 -0.5995 0.6417 +38972TIP3 H228524 8.935 0.585 21.017 0.0592 0.6790 0.5317 +38973TIP3 OH228525 8.002 7.872 3.895 -0.7857 -0.3954 -0.3335 +38973TIP3 H128526 8.057 7.881 3.817 -0.8083 1.6346 -0.1617 +38973TIP3 H228527 8.003 7.958 3.936 -1.8498 -1.0592 1.2125 +38974TIP3 OH228528 11.442 0.815 19.436 0.1508 0.3096 -0.4961 +38974TIP3 H128529 11.461 0.908 19.451 0.0963 0.3121 -0.4417 +38974TIP3 H228530 11.353 0.814 19.403 -0.4513 0.1492 1.0761 +38975TIP3 OH228531 5.321 8.249 19.797 0.1291 -0.2968 -0.4299 +38975TIP3 H128532 5.267 8.209 19.865 1.2223 2.8285 2.5865 +38975TIP3 H228533 5.271 8.325 19.768 1.1590 0.3474 -0.5578 +38976TIP3 OH228534 10.446 6.296 2.781 -0.2664 0.3991 0.1551 +38976TIP3 H128535 10.456 6.389 2.757 -0.1926 0.1334 -0.9076 +38976TIP3 H228536 10.382 6.263 2.717 -1.3043 0.0196 1.3567 +38977TIP3 OH228537 1.434 4.136 22.206 0.2365 -0.2534 -0.5921 +38977TIP3 H128538 1.496 4.185 22.260 -0.5267 1.4810 -1.2379 +38977TIP3 H228539 1.348 4.154 22.244 -0.2138 0.2231 -1.7864 +38978TIP3 OH228540 5.313 8.911 2.509 -0.1880 0.6758 0.2375 +38978TIP3 H128541 5.330 8.888 2.417 -0.6366 -3.0447 0.9454 +38978TIP3 H228542 5.400 8.917 2.548 0.0549 3.1475 -0.4927 +38979TIP3 OH228543 4.104 9.708 1.718 -0.0747 -0.1031 -0.0514 +38979TIP3 H128544 4.130 9.616 1.707 -0.2884 -0.2449 0.6026 +38979TIP3 H228545 4.154 9.754 1.651 1.3355 -0.4680 0.6991 +38980TIP3 OH228546 1.174 2.586 20.324 0.2665 0.0621 0.0476 +38980TIP3 H128547 1.159 2.669 20.369 0.4286 0.5575 -0.7810 +38980TIP3 H228548 1.254 2.552 20.364 0.6130 0.6719 -0.1135 +38981TIP3 OH228549 5.415 4.244 4.872 0.5291 0.3213 -0.0884 +38981TIP3 H128550 5.424 4.227 4.779 0.4146 -0.7876 0.0861 +38981TIP3 H228551 5.442 4.335 4.883 -3.5434 2.0043 -1.8388 +38982TIP3 OH228552 1.816 2.568 22.661 -0.4476 0.5139 -0.1678 +38982TIP3 H128553 1.872 2.608 22.728 -0.7996 -1.3754 1.3263 +38982TIP3 H228554 1.771 2.643 22.620 0.0306 1.7518 1.4756 +38983TIP3 OH228555 8.375 1.744 2.255 0.2024 -0.5805 -0.4540 +38983TIP3 H128556 8.359 1.801 2.179 -0.4318 0.6473 0.5584 +38983TIP3 H228557 8.288 1.714 2.281 0.5238 -2.0346 -0.9484 +38984TIP3 OH228558 8.479 7.117 1.427 -0.0537 -0.3285 0.4548 +38984TIP3 H128559 8.438 7.113 1.340 1.8320 -0.1618 -0.4847 +38984TIP3 H228560 8.488 7.211 1.445 -0.5981 -0.3596 0.9284 +38985TIP3 OH228561 7.998 4.893 22.218 0.0048 0.1006 0.4905 +38985TIP3 H128562 8.086 4.867 22.244 -0.6807 -1.0792 1.7419 +38985TIP3 H228563 7.995 4.987 22.235 1.3132 0.3584 -0.5103 +38986TIP3 OH228564 0.448 6.799 21.131 -0.1517 -0.1238 0.3697 +38986TIP3 H128565 0.509 6.873 21.141 0.6529 -0.8636 1.0699 +38986TIP3 H228566 0.451 6.778 21.038 0.4234 0.0529 0.3453 +38987TIP3 OH228567 9.819 10.612 20.601 -0.0955 -0.4717 0.3431 +38987TIP3 H128568 9.817 10.531 20.551 -0.6353 -1.0840 1.3172 +38987TIP3 H228569 9.909 10.619 20.632 -0.0454 -0.6961 0.2490 +38988TIP3 OH228570 7.403 9.699 1.548 0.1310 0.4602 -0.2455 +38988TIP3 H128571 7.467 9.754 1.504 1.2555 -0.9420 -0.4468 +38988TIP3 H228572 7.386 9.744 1.631 3.0559 -0.1519 0.7971 +38989TIP3 OH228573 6.315 11.608 3.771 -0.0177 -0.0345 0.4000 +38989TIP3 H128574 6.301 11.515 3.791 -1.0964 -0.3511 -1.5927 +38989TIP3 H228575 6.259 11.654 3.834 -0.2586 -0.7648 0.7346 +38990TIP3 OH228576 6.465 7.370 23.092 -0.1139 -0.0963 0.3548 +38990TIP3 H128577 6.475 7.465 23.099 -0.8181 -0.0230 0.4303 +38990TIP3 H228578 6.547 7.335 23.126 0.4190 0.4947 -0.3045 +38991TIP3 OH228579 8.507 2.825 1.488 -0.3282 0.0416 0.0011 +38991TIP3 H128580 8.576 2.780 1.536 -1.9005 -1.6375 0.8102 +38991TIP3 H228581 8.542 2.913 1.471 1.6516 -0.4954 1.0621 +38992TIP3 OH228582 2.906 2.359 2.305 -0.5790 -0.5038 -0.3255 +38992TIP3 H128583 2.986 2.389 2.347 -1.6091 -1.4559 2.5749 +38992TIP3 H228584 2.923 2.268 2.283 -0.0142 0.0162 -2.1618 +38993TIP3 OH228585 11.322 9.888 20.406 0.1078 -0.3949 -0.4436 +38993TIP3 H128586 11.254 9.916 20.344 -0.4859 -1.7716 -0.4496 +38993TIP3 H228587 11.277 9.880 20.490 0.5023 -0.3001 -0.2208 +38994TIP3 OH228588 7.503 6.323 0.893 -0.2014 0.5143 -0.3686 +38994TIP3 H128589 7.590 6.308 0.931 -0.7507 -0.9872 0.4147 +38994TIP3 H228590 7.515 6.307 0.799 0.5423 1.2310 -0.4082 +38995TIP3 OH228591 4.982 5.136 21.284 0.4848 -0.3026 0.0362 +38995TIP3 H128592 5.033 5.215 21.303 0.5776 -0.2359 -0.4888 +38995TIP3 H228593 4.923 5.162 21.214 1.8762 -1.2214 -1.5546 +38996TIP3 OH228594 2.460 9.151 2.544 -0.1237 -0.1096 -0.0779 +38996TIP3 H128595 2.400 9.155 2.469 0.1358 -0.0238 -0.2830 +38996TIP3 H228596 2.407 9.116 2.615 -0.7303 1.0430 0.0570 +38997TIP3 OH228597 2.119 2.788 21.353 -0.0019 0.1264 -0.0725 +38997TIP3 H128598 2.168 2.802 21.434 -0.4210 -0.5297 0.3088 +38997TIP3 H228599 2.181 2.740 21.297 -0.0640 -0.3732 0.2693 +38998TIP3 OH228600 10.260 4.311 0.694 -0.6398 0.1388 -0.0661 +38998TIP3 H128601 10.323 4.240 0.680 0.7466 1.0797 1.1168 +38998TIP3 H228602 10.313 4.390 0.690 -1.7435 0.9590 1.0898 +38999TIP3 OH228603 10.164 3.653 21.120 -0.1687 0.1894 0.6560 +38999TIP3 H128604 10.206 3.567 21.124 -0.0354 0.1555 -0.8209 +38999TIP3 H228605 10.086 3.638 21.067 -0.5525 0.8372 1.0317 +39000TIP3 OH228606 2.813 0.600 20.563 -0.2215 -0.2964 -0.2392 +39000TIP3 H128607 2.812 0.557 20.478 -0.1237 0.8773 -0.8586 +39000TIP3 H228608 2.776 0.687 20.547 0.4795 0.2141 0.7580 +39001TIP3 OH228609 0.575 8.626 21.186 0.7306 0.5256 -0.1285 +39001TIP3 H128610 0.655 8.592 21.227 0.9398 0.8379 -0.2696 +39001TIP3 H228611 0.573 8.584 21.100 -0.8946 -1.8969 0.9766 +39002TIP3 OH228612 2.511 8.155 21.708 0.2308 0.3299 0.8776 +39002TIP3 H128613 2.533 8.062 21.696 0.0732 0.5413 -1.6943 +39002TIP3 H228614 2.594 8.196 21.731 1.1802 0.0358 -1.6610 +39003TIP3 OH228615 7.760 6.442 22.239 -0.7820 0.0808 -0.0215 +39003TIP3 H128616 7.765 6.377 22.309 -2.7611 -0.3575 -0.2460 +39003TIP3 H228617 7.668 6.466 22.234 -0.9810 -0.8596 -3.3003 +39004TIP3 OH228618 1.388 5.122 2.446 -0.1205 -0.0678 -0.7584 +39004TIP3 H128619 1.294 5.134 2.431 -0.2001 0.4224 0.0901 +39004TIP3 H228620 1.427 5.131 2.359 -1.0231 -2.1406 -1.4356 +39005TIP3 OH228621 11.610 4.470 21.610 0.4367 0.8118 0.3840 +39005TIP3 H128622 11.533 4.519 21.581 0.6856 0.6910 -0.5180 +39005TIP3 H228623 11.592 4.448 21.701 -1.2229 -0.3795 -0.1793 +39006TIP3 OH228624 11.461 10.013 21.771 0.3790 -0.7236 0.2904 +39006TIP3 H128625 11.473 9.995 21.677 1.5946 -2.2910 0.6947 +39006TIP3 H228626 11.381 10.065 21.776 0.9267 0.4081 -1.7138 +39007TIP3 OH228627 3.817 0.154 20.693 0.0324 -0.0913 0.2177 +39007TIP3 H128628 3.903 0.186 20.665 1.0333 -0.2916 2.8452 +39007TIP3 H228629 3.755 0.205 20.641 1.6449 3.1334 1.2027 +39008TIP3 OH228630 9.654 5.767 1.166 -0.1173 -0.4814 -0.1651 +39008TIP3 H128631 9.559 5.776 1.173 -0.2768 0.7438 -2.7741 +39008TIP3 H228632 9.689 5.850 1.197 -0.0843 0.0068 -1.4504 +39009TIP3 OH228633 9.961 4.493 0.479 -0.3226 -0.5671 0.0156 +39009TIP3 H128634 9.971 4.404 0.513 1.1860 0.1988 1.7259 +39009TIP3 H228635 9.948 4.481 0.385 0.9132 -2.5752 0.0381 +39010TIP3 OH228636 7.601 4.337 2.926 0.2930 -0.3162 0.2465 +39010TIP3 H128637 7.610 4.294 2.841 1.9354 0.2013 0.1194 +39010TIP3 H228638 7.688 4.375 2.943 -0.0607 -0.2285 2.0554 +39011TIP3 OH228639 8.755 6.472 21.650 -0.1334 -0.0214 0.7481 +39011TIP3 H128640 8.681 6.432 21.604 0.0993 0.7658 -0.3535 +39011TIP3 H228641 8.774 6.412 21.722 1.5475 -3.0768 -1.9867 +39012TIP3 OH228642 5.598 3.812 21.871 0.2674 -0.2766 0.4850 +39012TIP3 H128643 5.575 3.902 21.894 -1.0431 -0.7375 1.0114 +39012TIP3 H228644 5.670 3.822 21.808 0.9703 1.1021 1.4369 +39013TIP3 OH228645 10.174 10.635 1.845 0.0886 0.0762 0.0829 +39013TIP3 H128646 10.109 10.573 1.812 1.7234 -0.8463 -1.6284 +39013TIP3 H228647 10.221 10.665 1.767 2.8170 -0.6232 1.3231 +39014TIP3 OH228648 0.485 10.431 1.136 -0.0780 0.0615 -0.3718 +39014TIP3 H128649 0.524 10.511 1.101 0.0952 -0.0920 -0.5354 +39014TIP3 H228650 0.463 10.379 1.058 1.3462 -0.7804 -0.2586 +39015TIP3 OH228651 3.309 2.326 20.526 -0.0031 -0.0373 -0.0273 +39015TIP3 H128652 3.315 2.357 20.616 -4.1647 -1.4764 0.9604 +39015TIP3 H228653 3.228 2.274 20.523 -0.3374 0.2843 -4.6998 +39016TIP3 OH228654 7.274 10.552 3.735 0.4625 -0.1444 0.0677 +39016TIP3 H128655 7.257 10.533 3.828 0.3593 -1.9040 -0.2808 +39016TIP3 H228656 7.342 10.490 3.710 -0.8173 -1.0064 -1.4927 +39017TIP3 OH228657 1.563 7.679 21.890 -0.1864 0.0257 -0.3981 +39017TIP3 H128658 1.638 7.621 21.882 0.7614 1.0419 0.8760 +39017TIP3 H228659 1.496 7.639 21.833 0.3212 -2.4432 0.6050 +39018TIP3 OH228660 5.538 3.848 20.885 -0.0108 -0.3022 0.3818 +39018TIP3 H128661 5.623 3.872 20.848 -0.8225 -0.2629 -1.6235 +39018TIP3 H228662 5.522 3.759 20.853 -2.1610 0.8771 -2.2936 +39019TIP3 OH228663 6.746 11.599 2.842 0.2571 -0.1427 -0.1593 +39019TIP3 H128664 6.650 11.604 2.845 0.1835 -1.4159 0.3019 +39019TIP3 H228665 6.774 11.629 2.929 0.1397 -1.7275 0.4599 +39020TIP3 OH228666 0.079 1.882 1.811 -0.1239 -0.1757 -0.2175 +39020TIP3 H128667 0.091 1.908 1.903 1.2089 -1.4709 0.0118 +39020TIP3 H228668 0.107 1.959 1.761 1.5016 -0.2731 0.4662 +39021TIP3 OH228669 5.539 1.789 23.020 0.6057 -0.3901 0.2576 +39021TIP3 H128670 5.543 1.739 22.938 1.0622 1.2780 -0.7990 +39021TIP3 H228671 5.584 1.871 23.000 -1.8126 1.2998 1.2771 +39022TIP3 OH228672 10.120 5.768 0.243 0.0056 -0.0369 -0.0431 +39022TIP3 H128673 10.153 5.681 0.267 0.9532 -0.1828 -1.6718 +39022TIP3 H228674 10.043 5.750 0.189 -0.0335 0.1400 -0.0475 +39023TIP3 OH228675 3.075 10.657 21.414 0.4643 -0.0683 0.0481 +39023TIP3 H128676 3.048 10.685 21.501 0.7433 0.3140 0.0165 +39023TIP3 H228677 3.102 10.738 21.371 -0.6907 -0.0967 -0.7718 +39024TIP3 OH228678 2.451 5.703 19.365 -0.0679 0.3021 -0.8022 +39024TIP3 H128679 2.356 5.710 19.367 -0.0642 0.2158 0.0527 +39024TIP3 H228680 2.479 5.774 19.308 -0.4546 2.7276 1.8128 +39025TIP3 OH228681 10.319 1.698 0.992 -0.3444 -0.3714 0.2636 +39025TIP3 H128682 10.251 1.661 1.049 -1.5254 -0.9095 -1.3993 +39025TIP3 H228683 10.291 1.674 0.903 1.5965 0.1348 -0.5382 +39026TIP3 OH228684 0.794 9.491 0.747 0.5374 0.3205 -0.0000 +39026TIP3 H128685 0.807 9.577 0.707 -1.1791 1.1001 0.9737 +39026TIP3 H228686 0.773 9.510 0.838 -1.9244 -0.9375 -0.2100 +39027TIP3 OH228687 9.611 2.496 3.489 -0.1282 -0.0477 -0.0084 +39027TIP3 H128688 9.584 2.507 3.580 0.8296 -0.4469 0.3395 +39027TIP3 H228689 9.570 2.413 3.462 1.0638 -0.8908 0.6630 +39028TIP3 OH228690 7.863 6.011 21.362 -0.2223 0.0146 0.3139 +39028TIP3 H128691 7.903 5.954 21.427 -0.4739 -1.4396 -0.7627 +39028TIP3 H228692 7.843 6.091 21.410 -1.3973 -1.3916 2.3398 +39029TIP3 OH228693 9.566 9.549 1.056 0.7656 0.3102 -0.0961 +39029TIP3 H128694 9.550 9.643 1.050 1.2173 0.4814 1.0814 +39029TIP3 H228695 9.626 9.539 1.130 -1.3839 -1.1417 1.5882 +39030TIP3 OH228696 3.209 9.830 23.391 0.5984 0.0908 -0.9693 +39030TIP3 H128697 3.241 9.749 23.432 -1.5293 -0.4603 -0.2438 +39030TIP3 H228698 3.257 9.900 23.436 0.2809 -0.6468 0.5963 +39031TIP3 OH228699 9.334 0.193 20.534 0.1662 -0.1308 0.3341 +39031TIP3 H128700 9.426 0.214 20.517 -0.4579 0.3690 -3.1427 +39031TIP3 H228701 9.319 0.111 20.486 -1.8410 1.3566 -1.7867 +39032TIP3 OH228702 9.473 9.109 1.758 -0.3984 0.0117 -0.3342 +39032TIP3 H128703 9.445 9.158 1.836 -0.1661 0.4827 -0.5451 +39032TIP3 H228704 9.422 9.147 1.686 -0.1530 -0.0024 -0.5152 +39033TIP3 OH228705 2.549 2.784 4.644 -0.5800 -0.5682 -0.7912 +39033TIP3 H128706 2.493 2.770 4.567 -1.6893 -1.5495 0.1423 +39033TIP3 H228707 2.586 2.698 4.663 -1.2210 -0.6153 0.4022 +39034TIP3 OH228708 8.458 1.502 3.793 0.6377 0.1881 -0.3922 +39034TIP3 H128709 8.503 1.522 3.875 0.5876 -0.5138 -0.1897 +39034TIP3 H228710 8.405 1.580 3.775 0.6705 0.3550 0.2240 +39035TIP3 OH228711 10.197 1.666 0.746 -0.8820 -0.4352 0.3699 +39035TIP3 H128712 10.123 1.711 0.705 -0.9889 0.0897 1.1300 +39035TIP3 H228713 10.218 1.595 0.685 1.0547 2.1754 -2.3234 +39036TIP3 OH228714 10.425 5.127 23.092 0.1223 0.1260 0.0153 +39036TIP3 H128715 10.484 5.192 23.054 -0.3645 1.3182 1.2592 +39036TIP3 H228716 10.338 5.167 23.086 -0.6035 -1.5229 -1.6110 +39037TIP3 OH228717 4.403 5.073 19.872 0.0014 -0.4176 -0.5478 +39037TIP3 H128718 4.429 4.982 19.882 0.7745 -0.2069 -0.5547 +39037TIP3 H228719 4.392 5.105 19.961 -0.4286 -0.5567 -0.5480 +39038TIP3 OH228720 3.341 1.160 22.027 -0.3287 -0.1086 -0.7029 +39038TIP3 H128721 3.291 1.111 22.092 0.5232 -1.9431 -1.3444 +39038TIP3 H228722 3.367 1.241 22.071 -1.4978 -0.3738 0.5222 +39039TIP3 OH228723 0.210 5.638 21.631 -0.2881 0.5356 0.0233 +39039TIP3 H128724 0.294 5.682 21.614 -0.0562 -0.6435 -2.1434 +39039TIP3 H228725 0.225 5.547 21.606 -1.9492 0.0796 0.5787 +39040TIP3 OH228726 6.665 7.667 5.230 -0.5969 0.0328 1.2331 +39040TIP3 H128727 6.656 7.610 5.154 -0.9995 1.1709 0.3980 +39040TIP3 H228728 6.616 7.623 5.299 -2.0064 -0.0078 0.2417 +39041TIP3 OH228729 11.463 6.885 23.360 0.9062 -0.2368 0.4725 +39041TIP3 H128730 11.528 6.815 23.358 0.5145 -0.6822 1.9392 +39041TIP3 H228731 11.388 6.847 23.407 -0.2200 0.4285 -0.7176 +39042TIP3 OH228732 1.857 9.310 20.425 -0.5606 0.6174 0.1137 +39042TIP3 H128733 1.798 9.307 20.350 -1.4888 2.2704 0.7161 +39042TIP3 H228734 1.800 9.324 20.500 0.5460 2.2437 0.7131 +39043TIP3 OH228735 3.875 5.779 22.068 -0.2129 -0.1562 0.2925 +39043TIP3 H128736 3.918 5.774 21.983 0.2743 -1.2032 0.5846 +39043TIP3 H228737 3.882 5.872 22.092 1.0543 -0.1246 -0.1008 +39044TIP3 OH228738 3.359 0.841 1.101 0.0859 0.0276 0.0514 +39044TIP3 H128739 3.389 0.846 1.192 -1.3266 0.2340 0.5261 +39044TIP3 H228740 3.403 0.913 1.057 -0.7973 1.2169 1.0643 +39045TIP3 OH228741 8.263 1.560 1.033 0.4823 0.1906 -0.3876 +39045TIP3 H128742 8.255 1.500 1.107 -2.1214 1.9622 0.9227 +39045TIP3 H228743 8.189 1.538 0.976 2.3854 -1.0856 -2.5556 +39046TIP3 OH228744 10.455 3.550 4.114 0.2657 -0.1340 0.6111 +39046TIP3 H128745 10.360 3.546 4.113 0.2342 0.5423 -0.2944 +39046TIP3 H228746 10.484 3.459 4.108 -0.3337 -0.2301 -1.7189 +39047TIP3 OH228747 0.756 7.842 20.989 0.1067 0.0478 -0.7606 +39047TIP3 H128748 0.726 7.894 20.915 0.9833 0.7178 -0.6645 +39047TIP3 H228749 0.810 7.902 21.040 0.6308 -0.7878 -0.3117 +39048TIP3 OH228750 7.775 8.147 21.849 -0.7548 -0.1527 0.5444 +39048TIP3 H128751 7.805 8.099 21.773 0.9782 1.7651 -0.0896 +39048TIP3 H228752 7.835 8.121 21.919 -0.1242 0.6345 0.3209 +39049TIP3 OH228753 1.487 2.146 21.476 -0.3976 0.0323 0.0864 +39049TIP3 H128754 1.513 2.217 21.535 0.9369 -2.4479 2.7430 +39049TIP3 H228755 1.568 2.097 21.462 -1.6659 -2.2455 0.2545 +39050TIP3 OH228756 7.666 9.975 2.149 0.6131 -0.4456 -0.0860 +39050TIP3 H128757 7.754 10.010 2.163 0.1697 0.3757 0.7861 +39050TIP3 H228758 7.616 10.004 2.225 -0.9987 1.1174 -1.6279 +39051TIP3 OH228759 6.548 6.207 23.114 -0.1999 -0.5854 0.4669 +39051TIP3 H128760 6.570 6.121 23.149 -1.0584 -1.5667 -1.2531 +39051TIP3 H228761 6.599 6.214 23.033 -0.3776 0.3959 0.4192 +39052TIP3 OH228762 11.289 3.295 21.919 0.2071 0.2258 -0.4812 +39052TIP3 H128763 11.335 3.236 21.859 -0.8700 -0.4022 -0.7024 +39052TIP3 H228764 11.258 3.239 21.989 0.6585 0.8154 0.2091 +39053TIP3 OH228765 7.330 7.862 23.337 0.2620 0.4296 0.4086 +39053TIP3 H128766 7.402 7.848 23.398 -0.0988 2.8438 1.4641 +39053TIP3 H228767 7.253 7.825 23.381 0.3614 0.2904 0.4671 +39054TIP3 OH228768 9.682 7.465 2.721 0.1192 -0.1207 -0.1883 +39054TIP3 H128769 9.732 7.433 2.797 0.6071 0.0462 -0.4298 +39054TIP3 H228770 9.600 7.497 2.758 0.4286 0.1294 0.3016 +39055TIP3 OH228771 1.924 8.787 20.571 0.4634 -0.2531 0.2654 +39055TIP3 H128772 1.916 8.756 20.481 1.1648 -2.4238 0.9033 +39055TIP3 H228773 1.836 8.820 20.592 0.2606 0.1831 -1.1581 +39056TIP3 OH228774 5.071 3.493 2.768 -0.0887 0.0176 -0.8267 +39056TIP3 H128775 5.129 3.567 2.751 0.6757 -0.5840 -0.8964 +39056TIP3 H228776 5.042 3.465 2.681 -0.6927 0.4812 -0.7753 +39057TIP3 OH228777 5.717 1.139 23.080 -0.0444 -0.3435 -0.8874 +39057TIP3 H128778 5.658 1.205 23.044 -1.2555 -1.1780 -0.4639 +39057TIP3 H228779 5.677 1.111 23.162 0.5443 -1.4715 -0.9537 +39058TIP3 OH228780 3.018 11.022 2.273 -0.3624 0.2993 -0.5923 +39058TIP3 H128781 2.927 11.026 2.243 -1.5822 0.2060 2.6863 +39058TIP3 H228782 3.033 10.929 2.291 -0.1480 0.4921 0.2675 +39059TIP3 OH228783 5.689 2.827 22.608 0.9543 0.1385 0.2850 +39059TIP3 H128784 5.699 2.754 22.547 -2.5004 0.7816 -1.3057 +39059TIP3 H228785 5.763 2.884 22.590 1.8412 -1.3245 -0.9146 +39060TIP3 OH228786 2.568 6.056 19.407 -0.6956 -0.4370 -0.4375 +39060TIP3 H128787 2.527 6.020 19.328 -0.2946 1.2330 -1.4708 +39060TIP3 H228788 2.550 6.150 19.402 -0.1198 -0.2113 1.1531 +39061TIP3 OH228789 8.839 7.876 3.693 -0.2818 -0.1415 0.9983 +39061TIP3 H128790 8.852 7.903 3.784 -0.0039 -0.3968 1.0362 +39061TIP3 H228791 8.888 7.794 3.685 -1.4663 -0.8710 0.9996 +39062TIP3 OH228792 2.449 0.209 20.471 0.2601 -0.3594 0.2876 +39062TIP3 H128793 2.518 0.227 20.535 -1.7772 2.0536 1.9955 +39062TIP3 H228794 2.411 0.295 20.451 -0.4878 -1.2513 -2.7640 +39063TIP3 OH228795 4.334 7.838 2.700 -0.3039 -0.2118 -0.1538 +39063TIP3 H128796 4.299 7.763 2.748 -0.9464 0.3655 0.3117 +39063TIP3 H228797 4.378 7.801 2.624 -3.0113 -0.9442 -1.4869 +39064TIP3 OH228798 1.345 9.744 23.269 -0.4761 -0.2732 0.2638 +39064TIP3 H128799 1.372 9.786 23.187 -0.4569 -0.3043 0.2542 +39064TIP3 H228800 1.316 9.657 23.243 0.2328 -0.5495 0.3849 +39065TIP3 OH228801 2.898 1.250 0.379 -0.6493 -0.3287 0.1834 +39065TIP3 H128802 2.840 1.322 0.403 -0.1258 0.4423 -0.7986 +39065TIP3 H228803 2.925 1.270 0.289 -0.9287 -2.0276 -0.3327 +39066TIP3 OH228804 10.641 10.599 0.239 0.0794 -0.1360 -0.3393 +39066TIP3 H128805 10.725 10.633 0.270 0.6007 -0.6784 -1.1120 +39066TIP3 H228806 10.607 10.666 0.180 0.4119 -0.3009 -0.7273 +39067TIP3 OH228807 3.466 9.165 1.161 0.5005 0.3164 -0.3178 +39067TIP3 H128808 3.467 9.099 1.091 0.2458 -1.1449 1.0037 +39067TIP3 H228809 3.556 9.166 1.193 0.5637 0.8227 -0.5070 +39068TIP3 OH228810 9.508 5.522 22.994 -0.2857 0.9370 -0.2112 +39068TIP3 H128811 9.478 5.534 22.903 1.7801 -0.1593 -1.1075 +39068TIP3 H228812 9.526 5.610 23.026 1.0096 1.2408 -1.6508 +39069TIP3 OH228813 11.108 10.316 23.239 -0.1545 0.4264 -0.2782 +39069TIP3 H128814 11.064 10.387 23.192 -0.1661 0.5228 -0.1197 +39069TIP3 H228815 11.080 10.237 23.194 1.3208 0.6374 -1.6581 +39070TIP3 OH228816 4.650 0.188 0.964 -0.6280 -0.1668 0.2783 +39070TIP3 H128817 4.677 0.098 0.982 -1.4735 -0.0651 2.3411 +39070TIP3 H228818 4.555 0.187 0.970 -0.6782 0.7729 -0.1381 +39071TIP3 OH228819 5.907 9.517 0.926 0.2905 -0.6917 -0.1975 +39071TIP3 H128820 5.955 9.550 1.002 0.2118 0.7509 -0.7381 +39071TIP3 H228821 5.818 9.552 0.936 0.1050 -1.0248 -0.6242 +39072TIP3 OH228822 11.296 3.988 21.446 -0.0953 0.2922 0.8016 +39072TIP3 H128823 11.246 3.977 21.527 -1.1028 0.5220 0.2218 +39072TIP3 H228824 11.381 4.021 21.475 -0.1163 -0.5170 1.8356 +39073TIP3 OH228825 8.830 4.525 23.066 0.3842 -0.1086 -0.1012 +39073TIP3 H128826 8.737 4.502 23.067 0.1633 0.7600 -0.1312 +39073TIP3 H228827 8.852 4.542 23.157 -0.1968 2.3620 -0.3367 +39074TIP3 OH228828 4.530 3.436 0.633 -0.3433 0.1741 -0.0240 +39074TIP3 H128829 4.457 3.483 0.593 -0.9551 0.7448 1.6659 +39074TIP3 H228830 4.527 3.349 0.594 -2.3956 -0.0456 0.5014 +39075TIP3 OH228831 6.596 2.937 1.704 -0.1926 -0.3564 0.0966 +39075TIP3 H128832 6.585 2.934 1.799 -0.6054 -0.0110 0.0652 +39075TIP3 H228833 6.507 2.938 1.669 -0.1239 1.8001 -0.1972 +39076TIP3 OH228834 0.342 3.136 2.396 0.0332 -0.3574 -0.2851 +39076TIP3 H128835 0.319 3.043 2.392 -0.6477 -0.1555 -1.8083 +39076TIP3 H228836 0.315 3.163 2.484 -0.9873 -1.2999 -0.2800 +39077TIP3 OH228837 1.418 1.672 4.404 0.1440 -0.2044 0.2589 +39077TIP3 H128838 1.436 1.591 4.452 -1.9406 -1.0754 -0.3253 +39077TIP3 H228839 1.484 1.673 4.334 1.2848 -0.4741 1.2947 +39078TIP3 OH228840 6.382 5.905 1.975 0.1292 0.2737 -0.6957 +39078TIP3 H128841 6.404 5.942 2.061 -1.0045 0.2414 -0.3783 +39078TIP3 H228842 6.303 5.951 1.948 -0.9426 -1.4326 -0.5933 +39079TIP3 OH228843 4.485 1.253 2.094 -0.2730 -0.0772 0.2761 +39079TIP3 H128844 4.489 1.267 1.999 0.5846 0.8256 0.4354 +39079TIP3 H228845 4.493 1.340 2.132 -1.8162 -0.2900 1.1781 +39080TIP3 OH228846 9.187 7.468 2.126 0.2670 -0.3487 -0.2481 +39080TIP3 H128847 9.175 7.433 2.215 -0.2490 0.2770 -0.0623 +39080TIP3 H228848 9.108 7.439 2.079 -0.3527 0.8415 0.0094 +39081TIP3 OH228849 7.855 10.889 21.227 -0.1657 -0.2246 0.6852 +39081TIP3 H128850 7.868 10.967 21.282 -0.1723 -1.4118 2.4736 +39081TIP3 H228851 7.921 10.827 21.258 -0.2178 -0.9651 -0.6411 +39082TIP3 OH228852 9.249 9.560 22.436 0.4314 0.3339 0.4360 +39082TIP3 H128853 9.174 9.561 22.495 -0.9381 0.5922 -1.2404 +39082TIP3 H228854 9.222 9.505 22.363 2.4392 -0.7633 0.4500 +39083TIP3 OH228855 7.738 6.222 0.952 -0.0700 -0.1728 -0.3150 +39083TIP3 H128856 7.812 6.201 0.895 0.3085 1.4275 -0.4546 +39083TIP3 H228857 7.769 6.200 1.040 1.2082 1.9598 -0.1790 +39084TIP3 OH228858 5.840 8.527 21.885 0.4363 -0.1030 -0.4799 +39084TIP3 H128859 5.925 8.537 21.842 1.8639 -0.3799 2.1084 +39084TIP3 H228860 5.781 8.581 21.832 2.3957 0.8488 -1.8312 +39085TIP3 OH228861 9.394 8.434 21.717 0.1400 -0.2094 -0.1261 +39085TIP3 H128862 9.446 8.469 21.644 0.6991 -1.7387 -0.5060 +39085TIP3 H228863 9.304 8.432 21.683 0.1143 0.6775 -0.1424 +39086TIP3 OH228864 4.997 3.346 1.057 -0.3580 -0.1947 -0.1022 +39086TIP3 H128865 5.024 3.355 1.149 0.9186 -0.5774 -0.4148 +39086TIP3 H228866 4.951 3.427 1.037 1.0799 0.7794 0.3308 +39087TIP3 OH228867 2.113 3.185 19.085 -0.1334 0.0279 0.3339 +39087TIP3 H128868 2.095 3.278 19.095 0.5763 0.2444 -0.3587 +39087TIP3 H228869 2.027 3.146 19.068 -0.5385 0.4410 1.3349 +39088TIP3 OH228870 1.360 8.963 0.182 -0.3812 0.0361 0.0987 +39088TIP3 H128871 1.339 9.033 0.244 -0.7334 -0.5489 0.6604 +39088TIP3 H228872 1.276 8.940 0.143 -0.3457 -0.3848 0.2610 +39089TIP3 OH228873 3.089 10.554 2.049 -0.6281 -0.0033 0.3956 +39089TIP3 H128874 3.133 10.621 2.102 0.6317 0.0548 -0.6692 +39089TIP3 H228875 3.153 10.483 2.044 -0.5239 0.1715 -1.3796 +39090TIP3 OH228876 4.761 0.267 1.940 0.1036 0.1778 -0.2060 +39090TIP3 H128877 4.782 0.198 1.877 -0.6567 0.6551 -1.0098 +39090TIP3 H228878 4.673 0.247 1.970 -0.5127 1.2971 -1.1767 +39091TIP3 OH228879 2.665 0.134 21.719 0.1496 -0.1508 0.1890 +39091TIP3 H128880 2.587 0.184 21.697 0.2371 -0.2546 -0.3688 +39091TIP3 H228881 2.699 0.103 21.635 0.0911 -1.1590 0.5294 +39092TIP3 OH228882 1.580 0.570 2.657 0.1737 -0.3107 -0.1562 +39092TIP3 H128883 1.556 0.519 2.580 0.8918 -0.9540 0.0391 +39092TIP3 H228884 1.592 0.506 2.727 -1.8514 0.3594 0.9016 +39093TIP3 OH228885 9.643 11.058 20.487 -0.1384 -0.1556 0.2595 +39093TIP3 H128886 9.734 11.081 20.466 0.1454 0.5836 2.1432 +39093TIP3 H228887 9.650 10.979 20.540 -0.6150 -0.2602 0.1657 +39094TIP3 OH228888 4.191 4.851 22.544 0.2771 0.0487 -0.5270 +39094TIP3 H128889 4.133 4.891 22.479 2.0966 1.3000 -1.4776 +39094TIP3 H228890 4.132 4.813 22.609 -1.5947 1.5334 -1.2555 +39095TIP3 OH228891 3.370 0.635 21.354 0.1592 0.0830 -0.3077 +39095TIP3 H128892 3.299 0.686 21.393 -0.8728 -0.9263 -0.8035 +39095TIP3 H228893 3.437 0.631 21.423 0.0220 1.5826 -0.0582 +39096TIP3 OH228894 8.506 10.468 0.198 -0.3514 0.1200 -0.1134 +39096TIP3 H128895 8.535 10.377 0.203 -0.9342 -0.0775 -0.2761 +39096TIP3 H228896 8.446 10.470 0.124 -0.0354 0.7265 -0.3613 +39097TIP3 OH228897 8.251 5.507 20.572 -0.3604 -0.0056 -0.2480 +39097TIP3 H128898 8.174 5.514 20.628 -0.5674 -2.0437 -0.1797 +39097TIP3 H228899 8.300 5.433 20.609 0.2942 -0.3929 -1.8225 +39098TIP3 OH228900 2.948 9.037 3.192 -0.6433 0.1071 0.3001 +39098TIP3 H128901 2.952 9.124 3.153 1.9404 0.5129 1.2786 +39098TIP3 H228902 2.861 9.031 3.230 -2.3195 0.7043 -3.0846 +39099TIP3 OH228903 1.884 7.762 22.056 0.4971 0.8011 -0.0492 +39099TIP3 H128904 1.917 7.775 22.145 1.9620 2.1875 -0.7550 +39099TIP3 H228905 1.955 7.791 21.999 -1.0021 1.4681 -1.6813 +39100TIP3 OH228906 11.502 7.104 3.269 0.1643 -0.3462 0.1356 +39100TIP3 H128907 11.533 7.095 3.179 0.0032 0.9830 -0.0703 +39100TIP3 H228908 11.534 7.025 3.313 1.1491 -0.5111 -0.8271 +39101TIP3 OH228909 2.918 1.900 0.935 0.1627 0.1088 -0.5431 +39101TIP3 H128910 2.846 1.858 0.887 0.3927 0.3550 -1.1149 +39101TIP3 H228911 2.876 1.946 1.007 -0.0426 -1.7318 0.5765 +39102TIP3 OH228912 0.159 10.922 2.495 -0.3191 0.0499 -0.5150 +39102TIP3 H128913 0.186 10.884 2.579 -0.0256 -1.3304 -1.2119 +39102TIP3 H228914 0.064 10.928 2.501 -0.3649 -0.7678 -0.3794 +39103TIP3 OH228915 10.801 10.588 20.989 -0.1761 0.0641 -0.5201 +39103TIP3 H128916 10.857 10.531 21.041 -0.4545 1.3245 1.2533 +39103TIP3 H228917 10.851 10.604 20.909 1.7700 0.6174 0.7314 +39104TIP3 OH228918 8.147 10.010 2.804 0.3849 0.0379 0.2935 +39104TIP3 H128919 8.229 9.961 2.798 0.5954 0.2622 1.2542 +39104TIP3 H228920 8.138 10.052 2.718 1.2829 0.0342 0.1889 +39105TIP3 OH228921 5.583 11.425 0.869 -0.0305 0.2814 0.6097 +39105TIP3 H128922 5.648 11.396 0.805 -0.6501 0.8224 -0.2887 +39105TIP3 H228923 5.513 11.360 0.864 -0.8083 1.1541 -0.4422 +39106TIP3 OH228924 0.087 9.747 22.778 0.0872 -0.3034 0.5516 +39106TIP3 H128925 0.151 9.784 22.839 0.6124 1.2192 -0.8678 +39106TIP3 H228926 0.002 9.764 22.820 0.4730 -0.1415 1.2905 +39107TIP3 OH228927 3.692 9.220 21.039 0.5740 0.1348 -0.0775 +39107TIP3 H128928 3.711 9.275 20.962 -1.4255 -0.0475 -0.7639 +39107TIP3 H228929 3.778 9.200 21.076 1.4471 2.9815 -0.3170 +39108TIP3 OH228930 0.528 9.379 0.713 0.1466 0.0126 0.4360 +39108TIP3 H128931 0.604 9.420 0.671 0.7350 -0.7657 0.6959 +39108TIP3 H228932 0.553 9.374 0.806 -0.2823 -0.1249 0.5442 +39109TIP3 OH228933 1.276 3.304 19.889 -0.2949 -0.0444 0.1412 +39109TIP3 H128934 1.221 3.329 19.963 -1.6151 0.1770 -0.8722 +39109TIP3 H228935 1.360 3.281 19.928 -0.5097 1.4099 1.5725 +39110TIP3 OH228936 3.190 8.647 20.934 -0.5895 -0.1666 0.2525 +39110TIP3 H128937 3.242 8.726 20.953 -0.3382 -0.6284 1.6324 +39110TIP3 H228938 3.247 8.593 20.880 -1.4559 1.3565 -2.3597 +39111TIP3 OH228939 7.133 8.408 3.676 -0.1128 0.1774 0.1087 +39111TIP3 H128940 7.052 8.427 3.629 -1.5948 -0.7735 2.1215 +39111TIP3 H228941 7.153 8.489 3.722 -0.0027 0.3701 -0.2769 +39112TIP3 OH228942 5.990 11.078 21.734 -0.1835 0.2235 0.1534 +39112TIP3 H128943 6.066 11.021 21.728 -0.1346 0.3378 -0.3377 +39112TIP3 H228944 5.915 11.024 21.709 -0.2766 0.0986 0.6781 +39113TIP3 OH228945 5.730 2.846 2.638 -0.3277 -0.0190 0.5634 +39113TIP3 H128946 5.745 2.782 2.708 -1.4252 0.1521 0.9727 +39113TIP3 H228947 5.744 2.931 2.681 0.3237 0.0476 0.2277 +39114TIP3 OH228948 10.490 3.141 20.437 -0.4901 -0.3010 -0.2975 +39114TIP3 H128949 10.546 3.064 20.450 -0.6156 -0.8384 -2.5686 +39114TIP3 H228950 10.416 3.109 20.387 -0.4871 1.3145 -1.4090 +39115TIP3 OH228951 1.473 5.455 22.079 -0.3795 0.6349 -0.0752 +39115TIP3 H128952 1.568 5.440 22.072 -0.6070 -0.5168 -0.9449 +39115TIP3 H228953 1.434 5.369 22.068 -1.5400 1.0984 0.3061 +39116TIP3 OH228954 8.984 7.840 3.295 0.0683 0.1501 -0.5666 +39116TIP3 H128955 8.950 7.784 3.225 0.6049 0.7368 -1.3036 +39116TIP3 H228956 8.933 7.921 3.288 -1.0119 -0.3646 0.7772 +39117TIP3 OH228957 6.477 7.355 3.086 0.5332 -0.6636 -0.1170 +39117TIP3 H128958 6.510 7.359 2.997 -1.1606 0.6083 -0.7410 +39117TIP3 H228959 6.512 7.434 3.128 -1.3410 0.5848 -0.7238 +39118TIP3 OH228960 4.453 0.070 2.646 -0.7509 0.4606 0.1686 +39118TIP3 H128961 4.536 0.092 2.689 -0.7582 0.9758 -0.0711 +39118TIP3 H228962 4.479 0.044 2.557 -0.5958 -1.9439 0.8622 +39119TIP3 OH228963 10.777 8.126 2.564 0.3429 0.3916 0.7116 +39119TIP3 H128964 10.789 8.037 2.529 1.9691 0.2394 1.5553 +39119TIP3 H228965 10.700 8.119 2.620 -0.0402 -0.2715 0.1274 +39120TIP3 OH228966 6.034 7.102 20.194 0.5183 -0.1242 0.0547 +39120TIP3 H128967 5.958 7.146 20.234 0.7740 0.2596 0.1176 +39120TIP3 H228968 6.048 7.148 20.112 -0.3323 -1.2501 -0.7521 +39121TIP3 OH228969 4.211 4.563 3.158 0.4821 0.5021 -0.1636 +39121TIP3 H128970 4.203 4.522 3.244 -2.3239 0.1336 -0.5187 +39121TIP3 H228971 4.213 4.657 3.176 -1.2980 0.4840 0.3091 +39122TIP3 OH228972 8.731 8.258 0.873 -0.2212 -0.0850 0.5763 +39122TIP3 H128973 8.759 8.166 0.878 2.5442 0.6724 0.5948 +39122TIP3 H228974 8.753 8.294 0.958 -0.3072 0.8572 0.2103 +39123TIP3 OH228975 3.925 5.297 20.526 -0.5608 -0.0072 -0.1234 +39123TIP3 H128976 3.843 5.341 20.505 -0.9480 -1.1759 -1.1849 +39123TIP3 H228977 3.969 5.286 20.442 -0.6414 -1.9163 0.0359 +39124TIP3 OH228978 3.369 8.016 19.333 -0.2980 -0.2824 0.2240 +39124TIP3 H128979 3.382 8.110 19.344 -0.4977 -0.3784 1.4416 +39124TIP3 H228980 3.334 8.006 19.245 0.3166 0.7226 -0.1470 +39125TIP3 OH228981 0.549 0.809 1.791 0.3402 0.7479 0.2420 +39125TIP3 H128982 0.582 0.731 1.747 -2.0901 0.2602 -0.8684 +39125TIP3 H228983 0.476 0.778 1.844 1.8973 1.6616 3.1463 +39126TIP3 OH228984 4.242 11.143 1.313 0.7774 -0.4218 0.2826 +39126TIP3 H128985 4.275 11.178 1.396 -1.6669 0.5913 0.9276 +39126TIP3 H228986 4.303 11.073 1.291 1.8349 -0.3560 2.6524 +39127TIP3 OH228987 3.693 6.220 20.705 0.7048 0.5301 0.4811 +39127TIP3 H128988 3.783 6.247 20.685 0.0317 1.2000 -1.8703 +39127TIP3 H228989 3.639 6.294 20.679 -0.6899 -0.5938 0.0581 +39128TIP3 OH228990 1.642 11.430 23.080 0.5508 0.0896 0.2596 +39128TIP3 H128991 1.586 11.365 23.123 1.6591 -0.2096 1.3039 +39128TIP3 H228992 1.602 11.441 22.993 -1.1101 -0.0990 0.9523 +39129TIP3 OH228993 6.321 6.645 22.487 -0.4198 -0.5440 0.1894 +39129TIP3 H128994 6.314 6.692 22.570 0.4180 0.8598 -0.5013 +39129TIP3 H228995 6.237 6.600 22.478 -0.9613 0.2032 1.2417 +39130TIP3 OH228996 10.628 5.139 21.963 -0.1355 -0.1585 0.0969 +39130TIP3 H128997 10.590 5.086 22.033 -0.2021 1.9627 1.7941 +39130TIP3 H228998 10.713 5.165 21.997 -1.1000 2.8319 0.5285 +39131TIP3 OH228999 9.943 8.477 3.070 0.1400 0.5144 0.3012 +39131TIP3 H129000 9.950 8.508 3.160 1.0852 -1.1764 0.8503 +39131TIP3 H229001 9.998 8.398 3.067 -0.6270 -0.0065 -1.5018 +39132TIP3 OH229002 11.666 9.159 0.299 -0.0777 0.5911 -0.2810 +39132TIP3 H129003 11.624 9.117 0.375 -1.4137 0.5428 -1.0053 +39132TIP3 H229004 11.759 9.142 0.310 -0.4889 -1.9237 -0.1374 +39133TIP3 OH229005 5.048 3.510 14.075 -0.0221 0.2908 -0.1055 +39133TIP3 H129006 4.971 3.477 14.030 -0.4348 -0.5161 1.1433 +39133TIP3 H229007 5.014 3.567 14.144 0.6350 2.3544 -1.3839 +39134TIP3 OH229008 6.361 9.094 2.798 -0.1160 -0.3379 -0.7341 +39134TIP3 H129009 6.350 9.000 2.808 -1.0846 -0.3595 -1.7652 +39134TIP3 H229010 6.409 9.103 2.715 -2.1801 0.1217 -1.9334 +39135TIP3 OH229011 0.951 10.148 3.894 0.3015 -0.6222 0.0950 +39135TIP3 H129012 1.017 10.186 3.836 0.1397 -0.0992 0.2541 +39135TIP3 H229013 0.998 10.134 3.977 0.1804 -0.1201 0.2518 +39136TIP3 OH229014 0.113 7.500 0.606 0.0401 0.1019 0.3137 +39136TIP3 H129015 0.180 7.546 0.656 0.4822 2.1031 -1.8983 +39136TIP3 H229016 0.031 7.518 0.653 0.5447 1.1877 0.8187 +39137TIP3 OH229017 7.047 3.611 22.620 0.1425 -0.3839 -0.2687 +39137TIP3 H129018 7.116 3.657 22.573 -0.7216 -1.8893 -3.2902 +39137TIP3 H229019 6.974 3.672 22.620 0.4514 -0.0116 -0.0391 +39138TIP3 OH229020 2.650 6.301 22.723 -0.1482 -0.3600 -0.2033 +39138TIP3 H129021 2.677 6.393 22.714 0.2688 -0.4704 -0.0666 +39138TIP3 H229022 2.569 6.295 22.672 -1.2535 0.5631 1.3436 +39139TIP3 OH229023 0.455 2.547 21.393 -0.0141 -0.2931 0.4221 +39139TIP3 H129024 0.465 2.457 21.364 1.5136 -0.3726 1.0789 +39139TIP3 H229025 0.524 2.559 21.459 -0.9012 1.0163 1.1629 +39140TIP3 OH229026 1.070 3.682 18.680 0.5579 -0.4177 -0.7840 +39140TIP3 H129027 1.158 3.720 18.680 0.4582 -0.0615 1.3980 +39140TIP3 H229028 1.014 3.751 18.716 -0.7214 -0.4952 -2.5084 +39141TIP3 OH229029 10.042 6.322 0.455 0.2146 0.2016 0.6452 +39141TIP3 H129030 10.023 6.267 0.378 0.4115 -1.2642 1.5973 +39141TIP3 H229031 9.987 6.399 0.443 0.3970 0.1051 -1.0682 +39142TIP3 OH229032 11.100 3.639 3.436 -0.2571 -0.5685 0.2877 +39142TIP3 H129033 11.189 3.628 3.471 0.0090 1.3645 0.3310 +39142TIP3 H229034 11.063 3.711 3.487 0.4530 3.0695 -3.6705 +39143TIP3 OH229035 9.020 11.450 2.532 -0.1456 0.4104 -0.1136 +39143TIP3 H129036 9.062 11.371 2.497 -0.0983 -0.0436 0.9432 +39143TIP3 H229037 9.090 11.496 2.579 0.0082 1.4734 -1.3110 +39144TIP3 OH229038 2.205 9.459 22.656 0.2809 -0.8977 0.3644 +39144TIP3 H129039 2.136 9.510 22.700 1.4571 0.4676 0.7309 +39144TIP3 H229040 2.250 9.413 22.727 -0.2890 -1.8627 0.1170 +39145TIP3 OH229041 9.837 0.721 20.448 -0.3434 0.8907 -0.3276 +39145TIP3 H129042 9.762 0.661 20.452 -0.9393 1.6920 1.9703 +39145TIP3 H229043 9.838 0.751 20.357 -4.1048 2.3872 -0.0469 +39146TIP3 OH229044 9.636 10.791 1.741 0.3591 -0.2314 0.6941 +39146TIP3 H129045 9.625 10.740 1.660 -0.5272 -1.0273 1.2837 +39146TIP3 H229046 9.631 10.882 1.713 -1.0026 -0.4941 -0.0406 +39147TIP3 OH229047 10.563 7.940 0.743 -0.1156 0.3151 -0.1155 +39147TIP3 H129048 10.570 8.031 0.716 -0.1204 0.2137 -0.4725 +39147TIP3 H229049 10.583 7.940 0.836 -1.1018 0.8188 0.1011 +39148TIP3 OH229050 2.222 10.462 22.142 -0.2409 0.1130 -0.3017 +39148TIP3 H129051 2.213 10.556 22.157 0.7985 -0.0691 1.7442 +39148TIP3 H229052 2.297 10.454 22.083 1.4869 0.4972 1.7438 +39149TIP3 OH229053 10.997 1.499 23.419 0.1901 -0.1066 0.7158 +39149TIP3 H129054 10.939 1.573 23.406 2.5039 1.4760 -1.5593 +39149TIP3 H229055 10.957 1.427 23.370 0.0871 0.9414 -0.7998 +39150TIP3 OH229056 8.228 9.891 21.432 -0.0248 -0.1942 -0.2541 +39150TIP3 H129057 8.133 9.904 21.439 -0.0374 -0.3222 -0.1929 +39150TIP3 H229058 8.239 9.827 21.362 -0.0523 -1.1089 0.5542 +39151TIP3 OH229059 5.586 10.329 20.436 -0.1607 -0.3129 0.1936 +39151TIP3 H129060 5.636 10.367 20.508 0.8993 1.7078 -1.5034 +39151TIP3 H229061 5.652 10.288 20.380 -0.4189 1.5004 -1.5505 +39152TIP3 OH229062 10.852 0.895 1.121 -0.2992 -0.2495 -0.1373 +39152TIP3 H129063 10.857 0.988 1.139 2.2478 -0.5998 1.3360 +39152TIP3 H229064 10.759 0.873 1.133 -0.5266 1.6122 2.0869 +39153TIP3 OH229065 5.418 0.858 0.665 -0.7665 -0.2229 -0.2551 +39153TIP3 H129066 5.361 0.900 0.602 -1.3046 -2.0664 -1.0747 +39153TIP3 H229067 5.505 0.862 0.626 -0.7950 0.2157 -0.2718 +39154TIP3 OH229068 0.410 0.680 0.459 0.5176 0.7283 0.2454 +39154TIP3 H129069 0.440 0.594 0.430 2.2926 1.2293 0.4784 +39154TIP3 H229070 0.374 0.721 0.380 0.7023 0.1837 -0.1251 +39155TIP3 OH229071 3.021 7.203 0.064 0.3747 -0.2431 -0.1872 +39155TIP3 H129072 3.051 7.294 0.059 -1.9498 0.5873 -0.0022 +39155TIP3 H229073 3.005 7.177 -0.027 -0.8115 0.2130 -0.1193 +39156TIP3 OH229074 4.494 4.237 0.039 -0.3621 -0.7548 0.0243 +39156TIP3 H129075 4.476 4.181 -0.037 -0.3962 -0.3805 -0.2463 +39156TIP3 H229076 4.464 4.324 0.012 0.5812 -0.4038 0.0808 +39157TIP3 OH229077 11.483 2.948 23.379 -0.3416 -0.1293 -0.0647 +39157TIP3 H129078 11.459 2.906 23.462 1.7076 -0.3051 0.4876 +39157TIP3 H229079 11.423 3.023 23.372 -0.9190 -0.4285 1.2932 +39158TIP3 OH229080 2.993 0.041 21.336 -0.3866 0.6370 0.4925 +39158TIP3 H129081 3.061 0.028 21.269 0.1665 1.3272 0.9076 +39158TIP3 H229082 2.943 -0.041 21.336 0.3906 0.1558 0.1193 +39159TIP3 OH229083 11.514 11.507 2.745 0.2162 0.5418 0.1293 +39159TIP3 H129084 11.440 11.520 2.686 0.6258 1.3225 -0.2321 +39159TIP3 H229085 11.591 11.527 2.692 0.8246 -1.7257 0.0623 +39160TIP3 OH229086 11.142 4.089 20.569 0.5627 0.2272 -0.7846 +39160TIP3 H129087 11.172 4.012 20.521 -0.3980 -0.8314 0.2363 +39160TIP3 H229088 11.047 4.078 20.573 0.5937 0.3937 1.1248 +39161TIP3 OH229089 8.001 1.176 3.090 0.2286 -0.2276 -0.2741 +39161TIP3 H129090 8.079 1.218 3.054 0.4114 -0.4474 -0.1395 +39161TIP3 H229091 7.977 1.110 3.025 0.1898 -0.1999 -0.2878 +39162TIP3 OH229092 8.434 7.508 2.792 0.0705 -0.2303 0.2535 +39162TIP3 H129093 8.340 7.522 2.794 -0.1249 -0.9812 -1.6088 +39162TIP3 H229094 8.452 7.455 2.870 -0.7659 1.1898 1.4663 +39163TIP3 OH229095 11.643 5.545 22.121 0.0391 0.0813 -0.3152 +39163TIP3 H129096 11.571 5.484 22.133 -0.3105 0.6459 0.5535 +39163TIP3 H229097 11.674 5.529 22.032 0.3296 -1.7364 0.0884 +39164TIP3 OH229098 10.158 6.985 20.462 0.3540 -0.2934 -0.1491 +39164TIP3 H129099 10.167 7.057 20.400 -0.6144 -0.6790 -0.7694 +39164TIP3 H229100 10.126 7.026 20.543 -0.3660 -0.0396 -0.5543 +39165TIP3 OH229101 7.092 6.554 1.002 -0.1032 0.1120 -0.1032 +39165TIP3 H129102 7.081 6.626 0.941 -0.0544 1.5028 1.4675 +39165TIP3 H229103 7.006 6.543 1.043 0.2136 0.2061 0.6172 +39166TIP3 OH229104 10.311 7.757 1.383 0.9710 0.3562 -0.3952 +39166TIP3 H129105 10.350 7.756 1.470 0.9062 -1.4763 -0.3603 +39166TIP3 H229106 10.267 7.842 1.378 0.2636 0.1739 1.6873 +39167TIP3 OH229107 5.102 1.617 0.640 0.3364 -0.1979 -0.4444 +39167TIP3 H129108 5.166 1.605 0.570 1.1422 0.1718 0.2016 +39167TIP3 H229109 5.084 1.529 0.672 -0.4310 -0.4125 -1.4486 +39168TIP3 OH229110 5.302 3.048 19.699 0.4859 -0.4481 -0.1411 +39168TIP3 H129111 5.369 3.090 19.644 0.6526 -0.9818 -0.3619 +39168TIP3 H229112 5.219 3.086 19.670 0.6222 -0.3606 -0.4221 +39169TIP3 OH229113 2.127 3.809 21.529 -0.0023 0.0085 -0.0552 +39169TIP3 H129114 2.061 3.785 21.465 -0.0248 -0.2315 0.0590 +39169TIP3 H229115 2.096 3.892 21.565 -0.4154 -0.2739 0.2426 +39170TIP3 OH229116 9.153 5.417 20.306 -0.0211 0.5146 0.3492 +39170TIP3 H129117 9.091 5.490 20.309 -0.2681 0.3407 -0.3130 +39170TIP3 H229118 9.172 5.406 20.213 -0.4770 -0.6756 0.3840 +39171TIP3 OH229119 9.296 6.706 19.810 -0.6578 -0.2237 -0.4360 +39171TIP3 H129120 9.239 6.672 19.741 0.1392 0.3323 -1.4045 +39171TIP3 H229121 9.320 6.793 19.780 -1.4506 0.6288 1.2711 +39172TIP3 OH229122 9.587 3.099 3.085 0.3646 -0.4216 -0.6403 +39172TIP3 H129123 9.642 3.038 3.135 -0.4510 0.8027 1.9209 +39172TIP3 H229124 9.525 3.043 3.038 2.0842 -1.6893 -1.5244 +39173TIP3 OH229125 0.415 8.333 21.872 -0.5413 0.1896 0.6094 +39173TIP3 H129126 0.388 8.296 21.957 -1.9601 -1.0050 -0.2971 +39173TIP3 H229127 0.456 8.416 21.894 -1.7218 0.3605 2.4282 +39174TIP3 OH229128 4.093 1.260 23.411 -0.2050 -0.3593 0.1333 +39174TIP3 H129129 4.030 1.330 23.390 -0.0730 -0.5433 -0.9126 +39174TIP3 H229130 4.052 1.180 23.376 -0.6591 -0.9490 1.8720 +39175TIP3 OH229131 0.694 8.656 4.285 0.4966 0.4461 -0.4877 +39175TIP3 H129132 0.613 8.606 4.297 0.0750 0.7603 -1.8505 +39175TIP3 H229133 0.761 8.589 4.270 0.1461 0.2413 -1.1718 +39176TIP3 OH229134 9.983 3.835 2.636 -0.1250 -0.1398 -0.2043 +39176TIP3 H129135 9.903 3.811 2.682 -0.3170 0.4397 -0.2331 +39176TIP3 H229136 9.955 3.886 2.561 0.1647 -1.4629 -1.2537 +39177TIP3 OH229137 4.156 11.668 1.646 0.3498 0.0737 0.2496 +39177TIP3 H129138 4.206 11.653 1.566 -0.8696 3.8153 -1.4822 +39177TIP3 H229139 4.065 11.670 1.617 -0.0880 2.1055 1.5261 +39178TIP3 OH229140 9.031 0.818 20.322 0.3356 0.1897 -0.0977 +39178TIP3 H129141 8.958 0.786 20.376 -0.0569 0.2998 -0.5573 +39178TIP3 H229142 8.992 0.887 20.269 0.6824 -0.0372 -0.6487 +39179TIP3 OH229143 2.754 8.186 3.791 0.4742 -0.5764 -0.0646 +39179TIP3 H129144 2.833 8.185 3.738 0.6365 -1.5353 0.1789 +39179TIP3 H229145 2.684 8.163 3.730 0.7028 -2.0073 0.1619 +39180TIP3 OH229146 6.157 9.016 3.211 -0.2820 0.0908 -0.3378 +39180TIP3 H129147 6.247 9.047 3.204 -0.4481 0.4857 -0.7420 +39180TIP3 H229148 6.165 8.928 3.248 0.1531 0.8582 1.4829 +39181TIP3 OH229149 6.672 0.266 20.449 -0.2280 0.3489 -0.5694 +39181TIP3 H129150 6.631 0.286 20.365 -0.7455 -0.4671 -0.5270 +39181TIP3 H229151 6.725 0.343 20.469 -1.1958 1.1412 -0.9673 +39182TIP3 OH229152 3.853 11.538 22.910 0.2067 -0.3488 0.4940 +39182TIP3 H129153 3.870 11.615 22.965 0.5348 -1.4897 2.0653 +39182TIP3 H229154 3.925 11.538 22.847 0.0991 0.7211 0.3399 +39183TIP3 OH229155 5.748 3.282 2.433 -0.2545 0.7989 -0.4540 +39183TIP3 H129156 5.664 3.291 2.388 -0.3449 0.8188 -0.2827 +39183TIP3 H229157 5.729 3.306 2.524 -0.5312 -1.1438 0.0616 +39184TIP3 OH229158 3.386 10.267 20.453 0.3479 -0.2604 0.1864 +39184TIP3 H129159 3.445 10.308 20.390 0.2967 -0.8827 -0.2737 +39184TIP3 H229160 3.305 10.252 20.404 0.7268 -1.9175 0.0036 +39185TIP3 OH229161 5.696 6.055 18.963 0.3822 0.0750 0.0292 +39185TIP3 H129162 5.633 6.118 18.928 -0.4925 -0.4528 0.6364 +39185TIP3 H229163 5.775 6.107 18.980 0.5854 0.5074 -1.9419 +39186TIP3 OH229164 8.937 8.966 21.257 0.6191 0.0493 0.4722 +39186TIP3 H129165 8.927 8.875 21.285 -1.3139 0.4851 1.3592 +39186TIP3 H229166 9.006 9.001 21.313 0.5788 -0.5764 0.9209 +39187TIP3 OH229167 1.981 6.902 18.740 -0.2391 0.0111 0.2690 +39187TIP3 H129168 1.892 6.869 18.753 0.0352 -0.4122 1.1539 +39187TIP3 H229169 2.036 6.844 18.792 0.7733 -0.8046 -1.6275 +39188TIP3 OH229170 3.262 9.913 20.195 0.0300 0.3190 0.0107 +39188TIP3 H129171 3.313 9.981 20.239 0.1509 0.1974 0.0579 +39188TIP3 H229172 3.236 9.954 20.112 -0.0055 0.4668 0.0937 +39189TIP3 OH229173 5.507 5.329 0.854 0.4054 0.3556 -0.9945 +39189TIP3 H129174 5.421 5.303 0.820 -0.2111 2.3672 -1.1012 +39189TIP3 H229175 5.527 5.410 0.808 1.2148 1.2334 0.8108 +39190TIP3 OH229176 2.485 5.693 3.134 -0.2499 -0.0520 -0.5378 +39190TIP3 H129177 2.579 5.677 3.140 -0.1942 -0.5711 -2.2820 +39190TIP3 H229178 2.449 5.609 3.106 -1.3424 -0.0643 0.8213 +39191TIP3 OH229179 4.562 2.034 2.294 0.2141 0.1642 -0.5893 +39191TIP3 H129180 4.530 2.089 2.366 -0.1833 1.6775 -1.8670 +39191TIP3 H229181 4.640 1.991 2.329 -0.3010 0.4129 0.9212 +39192TIP3 OH229182 1.457 7.861 0.754 0.1533 -0.3881 0.2274 +39192TIP3 H129183 1.447 7.865 0.849 -1.4845 0.3127 0.0561 +39192TIP3 H229184 1.391 7.921 0.720 -1.4616 -2.9055 -1.4597 +39193TIP3 OH229185 7.385 6.632 21.214 -0.2244 -0.1931 -0.0042 +39193TIP3 H129186 7.310 6.586 21.251 0.4886 -0.6676 0.9159 +39193TIP3 H229187 7.434 6.662 21.291 1.7876 -1.9768 -0.4921 +39194TIP3 OH229188 10.947 1.105 19.847 0.1668 -0.5916 0.1109 +39194TIP3 H129189 10.912 1.034 19.793 -0.7942 -0.3892 0.4508 +39194TIP3 H229190 10.914 1.185 19.807 1.8191 -0.2817 -0.6758 +39195TIP3 OH229191 8.091 6.984 2.131 0.3662 -0.0605 -0.4596 +39195TIP3 H129192 8.156 6.955 2.195 0.0893 -0.3267 -0.2968 +39195TIP3 H229193 8.045 6.904 2.105 -1.3517 0.3663 1.0420 +39196TIP3 OH229194 1.223 9.766 2.807 -0.2237 0.2681 0.2222 +39196TIP3 H129195 1.138 9.736 2.775 -0.4226 -0.4114 1.3455 +39196TIP3 H229196 1.287 9.713 2.758 -0.5651 -1.9947 2.0633 +39197TIP3 OH229197 8.914 6.137 21.962 -0.4247 -0.2121 -0.7029 +39197TIP3 H129198 8.975 6.108 22.030 1.9502 3.2956 -1.0590 +39197TIP3 H229199 8.941 6.091 21.883 0.4356 -0.2186 -0.4090 +39198TIP3 OH229200 0.062 5.141 19.590 -0.7037 -0.3594 -0.6147 +39198TIP3 H129201 0.062 5.135 19.686 -1.4232 -1.6403 -0.6662 +39198TIP3 H229202 -0.011 5.199 19.570 0.0545 0.6954 -0.3667 +39199TIP3 OH229203 6.403 6.460 23.404 0.4488 -0.1818 0.3828 +39199TIP3 H129204 6.474 6.521 23.388 0.1613 0.1120 0.2160 +39199TIP3 H229205 6.323 6.510 23.388 0.2002 -0.4935 0.6068 +39200TIP3 OH229206 3.568 3.541 21.015 -0.0661 0.4574 0.8003 +39200TIP3 H129207 3.633 3.515 20.950 0.3360 0.7280 1.0930 +39200TIP3 H229208 3.614 3.601 21.073 -0.3210 -0.0470 1.5392 +39201TIP3 OH229209 0.717 3.144 1.345 -0.3775 0.6853 -0.5143 +39201TIP3 H129210 0.698 3.070 1.402 -2.4670 0.1433 -1.8032 +39201TIP3 H229211 0.756 3.210 1.403 0.7904 -1.0722 0.8125 +39202TIP3 OH229212 3.768 2.358 23.279 -0.3029 0.4399 0.4227 +39202TIP3 H129213 3.782 2.295 23.208 2.0378 1.9421 -0.5464 +39202TIP3 H229214 3.808 2.316 23.356 -0.8351 -0.2329 0.3380 +39203TIP3 OH229215 8.297 6.486 23.140 0.0429 -0.4528 -0.2604 +39203TIP3 H129216 8.266 6.400 23.169 -0.4743 -0.2755 -0.2821 +39203TIP3 H229217 8.272 6.546 23.210 1.1321 -0.4377 0.1466 +39204TIP3 OH229218 10.734 7.372 3.453 -0.1658 0.2785 0.3649 +39204TIP3 H129219 10.705 7.281 3.454 -0.4807 0.3787 0.0887 +39204TIP3 H229220 10.714 7.403 3.366 -1.6075 1.1194 0.9707 +39205TIP3 OH229221 10.076 10.901 20.683 -0.0735 0.2276 -0.4471 +39205TIP3 H129222 10.101 10.813 20.655 -0.0122 -0.3011 1.1870 +39205TIP3 H229223 10.112 10.959 20.615 0.1431 -0.9759 -1.3821 +39206TIP3 OH229224 9.820 8.006 3.564 -1.0061 0.6131 0.6637 +39206TIP3 H129225 9.763 7.929 3.576 0.1092 -0.3832 -0.1478 +39206TIP3 H229226 9.759 8.078 3.546 -2.0571 -0.2425 0.6456 +39207TIP3 OH229227 9.529 5.038 1.020 0.0724 0.3978 -0.2507 +39207TIP3 H129228 9.497 5.044 1.110 1.0034 0.5482 0.0823 +39207TIP3 H229229 9.496 4.953 0.988 -0.8194 0.6386 -0.0061 +39208TIP3 OH229230 0.555 9.742 23.270 0.1540 0.4276 0.2000 +39208TIP3 H129231 0.497 9.774 23.339 0.6759 1.1255 0.3170 +39208TIP3 H229232 0.631 9.800 23.273 0.2227 0.4127 -0.8990 +39209TIP3 OH229233 9.777 7.248 0.609 0.1852 0.3155 -0.2257 +39209TIP3 H129234 9.811 7.160 0.595 1.1632 0.8093 -1.0756 +39209TIP3 H229235 9.688 7.235 0.640 0.9879 -1.0274 1.7178 +39210TIP3 OH229236 10.607 10.328 3.964 -0.1370 -0.0618 -0.5912 +39210TIP3 H129237 10.627 10.407 4.015 -0.2396 0.2798 -1.0730 +39210TIP3 H229238 10.538 10.285 4.014 0.2218 -0.0781 -0.0943 +39211TIP3 OH229239 5.674 9.239 1.789 0.2871 -0.4655 -0.0029 +39211TIP3 H129240 5.756 9.287 1.780 0.0259 -0.1221 -0.6100 +39211TIP3 H229241 5.701 9.149 1.807 0.8209 -0.5162 -0.9663 +39212TIP3 OH229242 4.357 9.266 22.701 -0.1140 -0.0872 -0.3899 +39212TIP3 H129243 4.442 9.276 22.744 0.1239 -1.8939 -0.3520 +39212TIP3 H229244 4.298 9.323 22.751 0.4866 -0.9587 1.4006 +39213TIP3 OH229245 10.407 8.607 3.714 0.0921 0.3376 0.3581 +39213TIP3 H129246 10.496 8.586 3.743 -0.4509 -1.1788 1.0179 +39213TIP3 H229247 10.374 8.526 3.677 -1.1630 0.7638 0.4946 +39214TIP3 OH229248 6.756 7.336 21.791 0.5515 0.1190 0.2974 +39214TIP3 H129249 6.809 7.279 21.734 0.9411 -0.9929 1.7156 +39214TIP3 H229250 6.722 7.403 21.732 1.0554 -0.8987 -1.2196 +39215TIP3 OH229251 7.835 8.974 22.957 0.0521 0.1446 0.0526 +39215TIP3 H129252 7.788 8.901 22.997 1.5474 -0.6401 0.4470 +39215TIP3 H229253 7.821 9.047 23.018 -0.9456 0.0358 -0.0321 +39216TIP3 OH229254 3.913 3.191 22.563 0.3020 -0.0683 -0.1765 +39216TIP3 H129255 3.937 3.107 22.524 0.6307 0.4147 -1.0391 +39216TIP3 H229256 3.846 3.169 22.627 -0.6397 -0.8396 -1.3823 +39217TIP3 OH229257 11.643 7.502 23.509 0.1175 0.2327 -0.6900 +39217TIP3 H129258 11.657 7.584 23.462 1.2268 -0.2693 -1.2648 +39217TIP3 H229259 11.731 7.468 23.524 -0.2763 -0.2223 0.6914 +39218TIP3 OH229260 2.676 3.994 22.915 0.3094 -0.1832 0.2327 +39218TIP3 H129261 2.605 4.048 22.951 0.2540 -0.9855 1.3771 +39218TIP3 H229262 2.728 3.970 22.992 -0.3032 -2.6637 -0.0675 +39219TIP3 OH229263 8.690 0.145 21.842 -0.2489 -0.0634 -1.0973 +39219TIP3 H129264 8.692 0.060 21.887 -0.6143 0.9205 0.9060 +39219TIP3 H229265 8.687 0.209 21.913 -1.4341 1.5982 -2.5661 +39220TIP3 OH229266 0.418 5.728 18.970 0.4915 0.3402 -0.1184 +39220TIP3 H129267 0.377 5.650 19.007 2.3048 -0.1378 0.9769 +39220TIP3 H229268 0.344 5.783 18.944 -0.8636 -0.4308 1.8524 +39221TIP3 OH229269 1.585 3.488 22.562 -0.5245 -0.1019 0.7080 +39221TIP3 H129270 1.658 3.538 22.526 -1.1286 0.5291 0.3372 +39221TIP3 H229271 1.508 3.542 22.545 -1.0612 -0.6798 1.2447 +39222TIP3 OH229272 8.971 1.098 21.256 -0.2333 -0.2960 -0.1402 +39222TIP3 H129273 9.038 1.030 21.251 -0.2095 -0.4081 1.3148 +39222TIP3 H229274 8.984 1.138 21.342 -1.0578 0.7117 -0.4667 +39223TIP3 OH229275 10.791 11.417 23.165 0.2390 0.0046 -0.0393 +39223TIP3 H129276 10.753 11.504 23.177 -0.0531 -0.1209 -0.0464 +39223TIP3 H229277 10.720 11.357 23.187 0.6085 -0.2332 0.5301 +39224TIP3 OH229278 3.996 2.362 0.747 -0.2017 -0.1354 -0.3082 +39224TIP3 H129279 3.991 2.353 0.843 -0.4124 -0.8037 -0.3777 +39224TIP3 H229280 4.003 2.456 0.733 -1.7676 0.1147 0.3107 +39225TIP3 OH229281 5.504 1.338 19.801 -0.2025 0.2364 0.0308 +39225TIP3 H129282 5.578 1.327 19.741 0.0034 1.7256 -0.0313 +39225TIP3 H229283 5.428 1.310 19.750 -0.0905 1.8520 -1.1220 +39226TIP3 OH229284 1.449 10.847 1.771 -0.7492 -0.0018 0.3480 +39226TIP3 H129285 1.433 10.837 1.677 1.1972 -0.7964 0.0540 +39226TIP3 H229286 1.459 10.941 1.784 -1.8546 0.1884 -0.0669 +39227TIP3 OH229287 7.159 10.893 0.996 -0.3353 -0.1029 0.3497 +39227TIP3 H129288 7.243 10.886 1.042 0.4085 0.8797 -0.8043 +39227TIP3 H229289 7.156 10.983 0.965 -0.7059 -0.7558 -1.6572 +39228TIP3 OH229290 5.363 4.243 0.737 -0.1099 0.7885 -0.0292 +39228TIP3 H129291 5.403 4.269 0.821 -0.0469 0.8870 -0.0892 +39228TIP3 H229292 5.307 4.169 0.759 0.6556 0.1827 -0.0597 +39229TIP3 OH229293 6.315 1.329 23.205 -0.1840 -0.1222 0.1565 +39229TIP3 H129294 6.219 1.333 23.209 -0.2553 -1.9223 2.8197 +39229TIP3 H229295 6.344 1.397 23.265 0.0977 -1.2415 1.3225 +39230TIP3 OH229296 4.713 7.239 3.624 -0.2086 -0.1797 -0.2347 +39230TIP3 H129297 4.680 7.150 3.613 0.9642 -0.8621 1.3440 +39230TIP3 H229298 4.645 7.283 3.675 -0.0763 -0.6510 0.3574 +39231TIP3 OH229299 4.580 2.415 1.527 -0.0212 -0.1752 0.1261 +39231TIP3 H129300 4.500 2.450 1.489 -0.6883 -1.1013 0.6702 +39231TIP3 H229301 4.603 2.341 1.472 0.2455 -0.1584 0.2118 +39232TIP3 OH229302 1.617 6.723 22.307 0.1745 -0.3110 -0.0947 +39232TIP3 H129303 1.667 6.673 22.372 -0.8676 0.0777 1.0531 +39232TIP3 H229304 1.588 6.657 22.243 -0.5579 -1.0855 0.9902 +39233TIP3 OH229305 7.862 6.022 0.289 -0.0623 -0.0193 -0.8097 +39233TIP3 H129306 7.770 6.043 0.299 0.1108 0.2355 0.4985 +39233TIP3 H229307 7.863 5.929 0.265 -0.6385 -0.3298 0.3027 +39234TIP3 OH229308 5.138 8.554 0.728 0.1746 0.1810 0.0728 +39234TIP3 H129309 5.160 8.476 0.778 0.6292 0.4711 0.3272 +39234TIP3 H229310 5.059 8.588 0.771 -1.2554 -1.2533 -1.2807 +39235TIP3 OH229311 5.066 6.646 21.037 -0.4918 -0.1360 -0.3069 +39235TIP3 H129312 5.106 6.606 21.114 1.0596 -2.0164 -1.9569 +39235TIP3 H229313 5.018 6.721 21.071 0.2974 -0.7490 2.4353 +39236TIP3 OH229314 2.846 6.394 1.726 0.4512 0.2344 -0.2176 +39236TIP3 H129315 2.862 6.398 1.820 1.1427 0.2308 -0.3293 +39236TIP3 H229316 2.916 6.448 1.688 0.9464 -0.7959 -0.8052 +39237TIP3 OH229317 9.353 9.786 19.915 0.0266 0.2023 -0.2221 +39237TIP3 H129318 9.444 9.768 19.941 -0.2007 -1.9576 -0.7238 +39237TIP3 H229319 9.337 9.726 19.842 -2.1286 -0.2254 0.5370 +39238TIP3 OH229320 2.999 8.414 0.781 0.1032 -0.5794 0.2730 +39238TIP3 H129321 3.036 8.327 0.792 -0.0834 -0.6423 0.4280 +39238TIP3 H229322 3.014 8.458 0.865 1.8047 0.1717 -0.3952 +39239TIP3 OH229323 3.113 2.727 3.577 0.1052 -0.2392 0.1014 +39239TIP3 H129324 3.019 2.718 3.594 0.0065 -0.8138 -0.7036 +39239TIP3 H229325 3.155 2.693 3.656 -0.3438 2.0904 1.4376 +39240TIP3 OH229326 1.085 0.457 22.404 0.3463 -0.8675 -0.4164 +39240TIP3 H129327 1.154 0.405 22.364 1.0138 -0.0800 -0.3021 +39240TIP3 H229328 1.114 0.471 22.494 1.6787 2.1925 -1.2013 +39241TIP3 OH229329 0.966 7.481 23.269 0.1761 0.1706 -0.3476 +39241TIP3 H129330 1.003 7.399 23.237 0.4643 0.5465 -1.0063 +39241TIP3 H229331 0.924 7.458 23.351 4.5702 0.2601 2.2159 +39242TIP3 OH229332 2.599 7.168 20.016 0.1199 -0.4751 0.2103 +39242TIP3 H129333 2.651 7.088 20.017 -0.6256 -0.9864 -0.7211 +39242TIP3 H229334 2.509 7.139 20.030 -0.3135 0.0481 -1.2455 +39243TIP3 OH229335 6.510 5.677 21.325 0.6082 -0.7362 -0.0048 +39243TIP3 H129336 6.486 5.602 21.379 -1.2456 1.0855 1.8553 +39243TIP3 H229337 6.597 5.702 21.355 0.1030 -0.5039 1.3016 +39244TIP3 OH229338 9.955 7.499 4.102 0.3150 0.3886 0.0468 +39244TIP3 H129339 9.996 7.579 4.070 1.9827 0.0046 1.1005 +39244TIP3 H229340 10.026 7.435 4.105 -0.7072 -0.7772 0.4432 +39245TIP3 OH229341 6.887 0.875 0.491 -0.4819 0.0838 -0.1821 +39245TIP3 H129342 6.838 0.831 0.561 0.0860 1.4972 1.1537 +39245TIP3 H229343 6.946 0.807 0.457 -1.6077 -0.9560 -0.1617 +39246TIP3 OH229344 5.672 2.335 22.062 -0.2236 0.0118 0.3834 +39246TIP3 H129345 5.680 2.301 21.973 -0.0497 0.2378 0.3144 +39246TIP3 H229346 5.739 2.288 22.111 -0.6030 -0.4289 0.4915 +39247TIP3 OH229347 7.164 1.890 0.699 0.3203 -0.2017 -0.4595 +39247TIP3 H129348 7.228 1.955 0.729 0.2653 0.3153 -1.4442 +39247TIP3 H229349 7.216 1.825 0.651 0.4049 -1.0231 0.6931 +39248TIP3 OH229350 6.714 2.194 21.873 0.0119 0.3423 0.2630 +39248TIP3 H129351 6.665 2.218 21.952 1.5178 1.7303 0.8282 +39248TIP3 H229352 6.751 2.108 21.893 -1.5388 -0.4127 0.0952 +39249TIP3 OH229353 5.825 4.892 2.124 -0.0992 -0.2056 -0.0243 +39249TIP3 H129354 5.828 4.893 2.220 -1.1008 -0.2226 0.0148 +39249TIP3 H229355 5.831 4.800 2.101 3.1495 -0.0738 -0.1273 +39250TIP3 OH229356 1.271 2.206 20.023 -0.2545 0.1579 -0.0394 +39250TIP3 H129357 1.335 2.199 19.952 0.0545 0.4660 0.2098 +39250TIP3 H229358 1.244 2.298 20.022 1.8061 0.8834 2.0074 +39251TIP3 OH229359 1.042 1.352 3.174 -0.2715 -0.2678 -0.1882 +39251TIP3 H129360 1.073 1.420 3.235 -1.2671 0.6028 -0.6259 +39251TIP3 H229361 0.947 1.363 3.172 -0.3894 -1.3120 -0.7087 +39252TIP3 OH229362 8.645 7.171 19.710 -0.1849 -0.5582 0.1989 +39252TIP3 H129363 8.612 7.209 19.792 -0.0326 -1.1551 0.5429 +39252TIP3 H229364 8.608 7.227 19.641 1.3520 1.2235 0.7317 +39253TIP3 OH229365 0.531 9.878 1.156 0.5344 0.5486 0.2235 +39253TIP3 H129366 0.450 9.848 1.114 -0.3848 -0.0603 2.3331 +39253TIP3 H229367 0.600 9.853 1.094 -0.3607 -3.9696 0.7137 +39254TIP3 OH229368 7.709 8.273 21.309 -0.4612 0.0036 -0.0798 +39254TIP3 H129369 7.791 8.226 21.293 -0.9554 -0.6674 -0.7124 +39254TIP3 H229370 7.668 8.225 21.381 -0.4889 0.0927 -0.0365 +39255TIP3 OH229371 11.267 3.780 20.494 0.3226 -0.4611 0.4297 +39255TIP3 H129372 11.339 3.820 20.543 -0.3585 -0.2606 1.2966 +39255TIP3 H229373 11.310 3.729 20.426 1.2120 1.7215 -0.7349 +39256TIP3 OH229374 8.013 9.836 0.665 0.0579 -0.1716 -0.2720 +39256TIP3 H129375 7.981 9.757 0.708 -1.4359 1.4944 1.9192 +39256TIP3 H229376 8.065 9.881 0.732 -1.8505 2.2478 -0.2651 +39257TIP3 OH229377 7.942 10.471 22.762 -0.4444 0.1200 0.0174 +39257TIP3 H129378 7.937 10.490 22.669 -0.8667 -0.7238 -0.1383 +39257TIP3 H229379 7.851 10.468 22.792 -0.3072 0.6145 0.5135 +39258TIP3 OH229380 0.303 7.179 21.169 0.1625 -0.4217 -0.0600 +39258TIP3 H129381 0.309 7.271 21.143 -0.5066 -0.5902 -0.8689 +39258TIP3 H229382 0.371 7.167 21.235 -0.2365 0.8339 0.5947 +39259TIP3 OH229383 1.202 5.200 1.259 -0.1385 0.1280 -0.0517 +39259TIP3 H129384 1.109 5.215 1.241 0.0093 -0.2735 -1.2349 +39259TIP3 H229385 1.246 5.270 1.211 0.1481 0.7554 1.0955 +39260TIP3 OH229386 3.475 2.192 0.311 0.4184 0.2124 0.4227 +39260TIP3 H129387 3.425 2.269 0.337 1.5651 1.7410 -1.5802 +39260TIP3 H229388 3.438 2.120 0.362 -2.6864 1.5248 0.2125 +39261TIP3 OH229389 4.979 3.540 20.615 -0.2445 -0.0799 0.8132 +39261TIP3 H129390 4.962 3.482 20.541 1.8306 -0.9496 0.9629 +39261TIP3 H229391 4.921 3.507 20.684 -1.3842 0.0542 -0.0364 +39262TIP3 OH229392 6.481 10.518 2.219 -0.4800 -0.3706 0.1988 +39262TIP3 H129393 6.434 10.547 2.297 0.8409 0.7324 0.6295 +39262TIP3 H229394 6.478 10.593 2.160 -1.0767 -1.0399 -0.6388 +39263TIP3 OH229395 1.109 3.737 2.627 -0.0818 0.1596 -0.0222 +39263TIP3 H129396 1.096 3.781 2.544 1.2675 -0.7051 -0.7440 +39263TIP3 H229397 1.204 3.729 2.635 -0.2057 -0.2544 1.3395 +39264TIP3 OH229398 10.907 2.859 2.737 -0.2013 -0.1387 -0.4033 +39264TIP3 H129399 10.859 2.777 2.723 -1.0946 0.4270 -0.7805 +39264TIP3 H229400 10.917 2.865 2.832 1.3237 -1.4720 -0.4428 +39265TIP3 OH229401 10.914 5.111 2.432 -0.5160 0.2845 0.2524 +39265TIP3 H129402 10.825 5.143 2.449 -0.7536 -0.6846 0.9445 +39265TIP3 H229403 10.931 5.051 2.504 1.6959 2.3421 1.5950 +39266TIP3 OH229404 0.052 5.248 3.279 -0.0851 -0.3642 -0.3656 +39266TIP3 H129405 0.096 5.333 3.265 1.5266 -0.7859 1.5969 +39266TIP3 H229406 0.028 5.219 3.191 -0.1502 1.8484 -1.1453 +39267TIP3 OH229407 0.744 6.242 0.686 0.0751 0.0631 0.4976 +39267TIP3 H129408 0.720 6.328 0.720 -1.2611 -0.5983 1.3376 +39267TIP3 H229409 0.836 6.231 0.710 0.6296 1.7183 -0.6839 +39268TIP3 OH229410 9.713 2.500 19.771 -0.1521 -0.3902 -0.2538 +39268TIP3 H129411 9.724 2.412 19.736 1.0321 0.1518 -1.3270 +39268TIP3 H229412 9.801 2.536 19.776 -0.7863 1.8852 -2.9721 +39269TIP3 OH229413 8.417 9.986 0.872 0.3823 0.1675 -0.4732 +39269TIP3 H129414 8.472 9.971 0.949 -2.1123 -1.8980 1.1178 +39269TIP3 H229415 8.476 9.979 0.797 2.7055 1.0570 1.1869 +39270TIP3 OH229416 5.167 4.184 2.024 -0.4453 -0.3233 -0.4595 +39270TIP3 H129417 5.249 4.144 2.051 -0.2807 -0.0110 -0.5008 +39270TIP3 H229418 5.104 4.111 2.022 0.3034 -0.9902 -2.5132 +39271TIP3 OH229419 1.175 10.041 20.618 -0.0080 0.8894 -0.8175 +39271TIP3 H129420 1.127 10.035 20.536 0.4097 -0.4613 -0.9851 +39271TIP3 H229421 1.110 10.067 20.683 -0.3628 1.8698 -1.5382 +39272TIP3 OH229422 2.635 10.220 4.027 -0.0551 -0.7243 0.3156 +39272TIP3 H129423 2.723 10.214 4.063 0.4636 0.4044 -0.7088 +39272TIP3 H229424 2.614 10.313 4.030 0.1831 -0.4999 -2.5746 +39273TIP3 OH229425 8.658 2.544 3.294 0.1892 -0.5766 -0.6697 +39273TIP3 H129426 8.728 2.492 3.334 -0.3064 -0.0345 0.9939 +39273TIP3 H229427 8.578 2.497 3.315 -0.1922 0.4005 0.1182 +39274TIP3 OH229428 8.997 2.062 20.507 0.0302 0.3930 -0.3473 +39274TIP3 H129429 8.957 1.976 20.521 -0.5313 0.6513 -0.3445 +39274TIP3 H229430 8.964 2.115 20.579 1.3471 0.2935 0.3696 +39275TIP3 OH229431 1.255 5.597 21.962 -0.0160 0.1777 0.1915 +39275TIP3 H129432 1.317 5.550 22.017 -0.7993 -2.7772 -1.2403 +39275TIP3 H229433 1.309 5.647 21.900 1.0511 -2.3677 -1.0581 +39276TIP3 OH229434 8.783 10.115 22.492 -0.6577 0.4318 -0.1724 +39276TIP3 H129435 8.706 10.136 22.439 -0.2394 2.5297 -0.0044 +39276TIP3 H229436 8.762 10.147 22.579 -0.0841 -0.1657 0.1935 +39277TIP3 OH229437 10.385 2.339 20.509 0.0729 -0.6982 0.1322 +39277TIP3 H129438 10.429 2.413 20.549 -1.5402 0.5374 -0.2661 +39277TIP3 H229439 10.427 2.330 20.423 -1.7104 1.8597 -1.1576 +39278TIP3 OH229440 10.605 10.596 3.085 0.3398 0.0253 -0.5905 +39278TIP3 H129441 10.599 10.603 3.180 1.8972 1.0270 -0.5310 +39278TIP3 H229442 10.581 10.683 3.053 -2.3629 -0.8658 -1.3124 +39279TIP3 OH229443 2.315 1.331 1.091 0.2072 0.2735 -0.7817 +39279TIP3 H129444 2.376 1.289 1.030 0.0507 0.1184 -0.8314 +39279TIP3 H229445 2.228 1.316 1.052 0.1174 0.2804 -0.5827 +39280TIP3 OH229446 10.791 9.077 0.485 0.3472 0.0592 0.7715 +39280TIP3 H129447 10.818 9.120 0.566 1.8874 -1.3160 1.0487 +39280TIP3 H229448 10.847 9.000 0.480 -0.9576 -0.8398 -0.7051 +39281TIP3 OH229449 2.622 2.658 1.678 0.0789 0.1538 -0.6211 +39281TIP3 H129450 2.583 2.623 1.758 2.0718 -1.8686 -0.4116 +39281TIP3 H229451 2.551 2.657 1.614 -1.0107 -0.2489 0.5444 +39282TIP3 OH229452 7.243 7.416 20.625 0.0009 -0.1591 0.2309 +39282TIP3 H129453 7.324 7.429 20.674 0.6667 -0.6578 -0.6952 +39282TIP3 H229454 7.200 7.501 20.627 1.5608 0.7342 -0.9992 +39283TIP3 OH229455 3.319 8.352 1.921 0.5214 0.1922 0.0797 +39283TIP3 H129456 3.368 8.421 1.965 0.4651 0.1140 0.2697 +39283TIP3 H229457 3.288 8.296 1.993 -1.0309 1.0061 0.0797 +39284TIP3 OH229458 1.135 4.213 20.295 0.7845 0.6078 0.0916 +39284TIP3 H129459 1.146 4.146 20.362 1.6762 0.0468 -0.6136 +39284TIP3 H229460 1.221 4.253 20.286 0.2433 1.9735 0.5977 +39285TIP3 OH229461 4.304 3.201 19.766 -0.1177 0.6025 0.2798 +39285TIP3 H129462 4.382 3.189 19.713 0.3499 -0.6824 1.2277 +39285TIP3 H229463 4.286 3.295 19.761 0.3023 0.6269 -1.5544 +39286TIP3 OH229464 6.075 1.740 0.915 -0.3514 0.5121 -0.3559 +39286TIP3 H129465 6.084 1.690 0.834 -2.9747 -2.1207 0.7722 +39286TIP3 H229466 6.147 1.710 0.970 -0.2288 0.1413 -0.7151 +39287TIP3 OH229467 9.404 1.617 1.386 -0.4275 0.2856 -0.1537 +39287TIP3 H129468 9.447 1.540 1.424 2.2131 2.3479 1.5240 +39287TIP3 H229469 9.435 1.620 1.296 1.3280 0.5094 0.4084 +39288TIP3 OH229470 1.802 5.721 20.660 0.2734 -1.0374 -0.5621 +39288TIP3 H129471 1.801 5.734 20.755 -1.8648 -0.7873 -0.5590 +39288TIP3 H229472 1.890 5.691 20.640 0.4010 -2.3623 1.6924 +39289TIP3 OH229473 2.321 7.264 22.112 0.4804 0.1390 0.3064 +39289TIP3 H129474 2.243 7.298 22.155 0.5452 1.3656 -0.5075 +39289TIP3 H229475 2.389 7.267 22.179 0.1491 0.3385 0.6327 +39290TIP3 OH229476 6.085 3.307 3.542 0.5219 -0.0625 -0.1609 +39290TIP3 H129477 6.036 3.362 3.481 1.1674 0.1439 -0.5085 +39290TIP3 H229478 6.146 3.368 3.584 -1.3326 0.2546 2.2885 +39291TIP3 OH229479 8.358 0.152 21.268 -0.3340 -0.2214 -0.0681 +39291TIP3 H129480 8.378 0.059 21.277 2.4985 0.0524 -2.1522 +39291TIP3 H229481 8.360 0.186 21.357 0.7390 -1.7784 0.5498 +39292TIP3 OH229482 2.226 10.449 21.442 0.1921 -0.6192 0.0011 +39292TIP3 H129483 2.223 10.431 21.536 -0.4011 -0.7320 -0.0323 +39292TIP3 H229484 2.305 10.405 21.411 1.1247 0.5526 0.6719 +39293TIP3 OH229485 5.304 3.101 20.535 -0.4349 -0.2125 -0.5395 +39293TIP3 H129486 5.263 3.163 20.474 1.8932 1.2208 -0.8223 +39293TIP3 H229487 5.237 3.084 20.601 -1.5704 1.7757 -1.0693 +39294TIP3 OH229488 5.824 3.580 21.610 0.7860 -0.1264 -0.0571 +39294TIP3 H129489 5.776 3.516 21.663 -1.0765 1.5777 0.4575 +39294TIP3 H229490 5.785 3.574 21.523 -1.0003 1.7522 0.5342 +39295TIP3 OH229491 5.415 7.958 23.096 0.2124 0.4192 0.3765 +39295TIP3 H129492 5.454 7.890 23.042 -1.5252 -0.2001 -0.1587 +39295TIP3 H229493 5.370 8.015 23.034 1.4175 1.9601 0.8371 +39296TIP3 OH229494 2.989 0.728 23.159 0.5482 -0.1227 -0.2354 +39296TIP3 H129495 2.895 0.740 23.146 0.6995 0.0884 -1.2664 +39296TIP3 H229496 2.999 0.707 23.252 -0.8339 -3.0661 -0.6325 +39297TIP3 OH229497 8.795 6.943 3.565 0.6751 0.1398 -0.3061 +39297TIP3 H129498 8.790 6.849 3.544 0.3692 0.0794 0.0324 +39297TIP3 H229499 8.713 6.979 3.532 -0.1004 -0.0647 1.3013 +39298TIP3 OH229500 10.713 11.251 0.198 0.1889 -0.0743 -0.2304 +39298TIP3 H129501 10.654 11.285 0.265 -1.4244 -1.6440 -0.7644 +39298TIP3 H229502 10.756 11.177 0.239 -0.7242 -0.9730 -0.8288 +39299TIP3 OH229503 6.638 2.214 23.484 -0.3277 -0.0737 -0.2246 +39299TIP3 H129504 6.644 2.260 23.568 0.0466 -0.5176 -0.0001 +39299TIP3 H229505 6.639 2.284 23.419 0.4547 0.2353 0.1001 +39300TIP3 OH229506 7.886 7.534 23.436 0.4349 -0.0506 0.3002 +39300TIP3 H129507 7.854 7.590 23.506 0.9563 0.5412 0.0696 +39300TIP3 H229508 7.942 7.590 23.384 0.0965 -0.5004 -0.5690 +39301TIP3 OH229509 8.352 5.759 20.830 0.0432 -0.3853 -0.2066 +39301TIP3 H129510 8.301 5.685 20.800 0.0864 -1.2967 1.7735 +39301TIP3 H229511 8.294 5.806 20.889 0.0803 1.0843 -1.2873 +39302TIP3 OH229512 4.266 8.660 22.534 0.5069 0.1507 0.7057 +39302TIP3 H129513 4.228 8.575 22.557 -0.0595 0.7924 2.2268 +39302TIP3 H229514 4.353 8.639 22.500 -0.1979 -1.1434 -0.3933 +39303TIP3 OH229515 3.380 4.800 21.868 0.0127 0.2816 -0.0145 +39303TIP3 H129516 3.457 4.771 21.819 -1.6109 -2.5943 -1.0855 +39303TIP3 H229517 3.405 4.788 21.960 0.4701 -1.8152 -0.3716 +39304TIP3 OH229518 8.232 1.437 20.608 0.5471 0.3536 -0.5681 +39304TIP3 H129519 8.192 1.446 20.521 1.1373 1.0608 -0.7838 +39304TIP3 H229520 8.186 1.500 20.662 -2.3946 -2.5927 0.6667 +39305TIP3 OH229521 5.877 2.535 3.470 0.4634 -0.5138 -0.0365 +39305TIP3 H129522 5.957 2.482 3.471 0.0975 -1.1152 -1.3498 +39305TIP3 H229523 5.814 2.484 3.522 0.4603 -0.8142 -0.3303 +39306TIP3 OH229524 4.460 10.685 0.504 -0.2954 -0.1601 0.1373 +39306TIP3 H129525 4.486 10.743 0.575 0.0805 0.4429 -0.4762 +39306TIP3 H229526 4.374 10.716 0.477 -0.2706 -0.1400 0.0800 +39307TIP3 OH229527 4.713 0.156 20.674 0.0337 -0.0415 0.4576 +39307TIP3 H129528 4.656 0.103 20.730 -0.6432 0.3757 0.1732 +39307TIP3 H229529 4.695 0.126 20.585 0.6978 -0.3158 0.4093 +39308TIP3 OH229530 7.832 7.060 21.072 0.3467 0.5904 0.6049 +39308TIP3 H129531 7.814 6.968 21.051 2.5172 0.2027 0.1798 +39308TIP3 H229532 7.752 7.106 21.047 0.0845 -0.8729 -1.5682 +39309TIP3 OH229533 4.713 9.130 22.393 0.3247 0.0581 0.0699 +39309TIP3 H129534 4.714 9.179 22.310 1.4761 0.3698 0.2409 +39309TIP3 H229535 4.705 9.198 22.460 -0.2483 -0.1656 0.2260 +39310TIP3 OH229536 1.492 6.990 23.359 -0.2696 0.0918 -0.3454 +39310TIP3 H129537 1.553 6.917 23.370 -2.6443 -2.1216 -0.9422 +39310TIP3 H229538 1.505 7.044 23.437 0.7890 -1.5967 0.7234 +39311TIP3 OH229539 8.186 7.660 3.724 0.0803 0.3132 0.4450 +39311TIP3 H129540 8.241 7.584 3.703 0.2888 0.4499 0.4885 +39311TIP3 H229541 8.208 7.725 3.657 -0.5090 0.1358 0.0771 +39312TIP3 OH229542 9.976 6.323 1.696 -0.1012 -0.2653 -0.1058 +39312TIP3 H129543 9.896 6.271 1.687 -0.4932 0.3616 -0.3014 +39312TIP3 H229544 10.016 6.321 1.609 -1.7930 2.4115 -1.0792 +39313TIP3 OH229545 2.881 10.368 2.099 0.5496 -0.3257 0.1205 +39313TIP3 H129546 2.827 10.384 2.022 1.4397 -1.1451 -0.7099 +39313TIP3 H229547 2.935 10.446 2.108 -0.9163 0.6125 1.1156 +39314TIP3 OH229548 4.208 10.606 1.297 0.2845 -0.3782 -0.1730 +39314TIP3 H129549 4.224 10.547 1.223 -0.3832 -0.4766 -0.2402 +39314TIP3 H229550 4.179 10.548 1.368 -3.8357 0.1167 -1.2232 +39315TIP3 OH229551 1.773 9.336 23.373 0.0988 -0.2991 0.1339 +39315TIP3 H129552 1.794 9.417 23.326 0.4388 1.1054 2.5146 +39315TIP3 H229553 1.687 9.310 23.340 0.1871 0.7788 -1.0031 +39316TIP3 OH229554 11.625 9.070 2.766 0.1077 0.5714 0.3714 +39316TIP3 H129555 11.667 9.091 2.849 -0.6368 0.7922 0.7027 +39316TIP3 H229556 11.533 9.094 2.779 0.0525 0.9871 -0.6435 +39317TIP3 OH229557 0.236 2.564 21.027 1.0130 -1.2286 -0.5000 +39317TIP3 H129558 0.250 2.567 20.932 1.3148 2.2875 -0.4577 +39317TIP3 H229559 0.295 2.631 21.062 0.7032 -2.2534 2.1879 +39318TIP3 OH229560 7.377 9.358 22.804 0.5059 0.3845 0.0282 +39318TIP3 H129561 7.325 9.349 22.724 -0.2294 2.8063 0.1510 +39318TIP3 H229562 7.466 9.336 22.778 -0.1342 -1.4210 -0.7948 +39319TIP3 OH229563 5.540 4.119 14.739 0.0677 -0.1442 0.0341 +39319TIP3 H129564 5.631 4.146 14.725 -0.5710 1.8740 -0.5110 +39319TIP3 H229565 5.544 4.023 14.744 2.0377 -0.1899 -1.3127 +39320TIP3 OH229566 5.050 11.668 21.055 0.6429 -0.4098 0.0034 +39320TIP3 H129567 5.117 11.599 21.049 2.1597 1.0064 -0.1169 +39320TIP3 H229568 4.997 11.656 20.977 -0.2395 -2.4949 0.8385 +39321TIP3 OH229569 10.971 8.031 1.621 -0.5000 -0.2266 -0.2513 +39321TIP3 H129570 10.945 8.090 1.551 0.0876 -0.4272 -0.6394 +39321TIP3 H229571 11.043 8.075 1.665 -0.8465 -0.1149 0.2128 +39322TIP3 OH229572 1.345 0.979 2.623 0.0661 -0.0382 0.4461 +39322TIP3 H129573 1.440 0.991 2.620 0.1755 -1.0348 -0.4393 +39322TIP3 H229574 1.325 0.924 2.548 -1.2438 0.2752 0.5378 +39323TIP3 OH229575 0.274 2.935 20.481 0.0971 0.6438 -0.4630 +39323TIP3 H129576 0.266 2.934 20.385 -1.3435 -1.6370 -0.3960 +39323TIP3 H229577 0.300 2.846 20.503 1.2032 1.3442 1.2671 +39324TIP3 OH229578 3.105 9.775 19.440 -0.2130 -0.1534 0.1564 +39324TIP3 H129579 3.191 9.742 19.412 2.0026 4.2486 0.8428 +39324TIP3 H229580 3.062 9.803 19.360 -0.0051 -0.2915 -0.0038 +39325TIP3 OH229581 6.949 5.118 20.349 0.0006 0.0887 -0.6028 +39325TIP3 H129582 6.921 5.055 20.414 -2.3439 1.2179 -0.4183 +39325TIP3 H229583 6.976 5.195 20.400 1.1838 -0.1345 -0.8746 +39326TIP3 OH229584 6.649 9.958 3.741 -0.2559 -0.5694 0.3910 +39326TIP3 H129585 6.646 10.024 3.810 -1.5235 1.1971 -1.2388 +39326TIP3 H229586 6.559 9.927 3.733 -0.2419 -0.3398 -0.8286 +39327TIP3 OH229587 9.480 6.773 1.538 -0.1685 -0.2352 0.0276 +39327TIP3 H129588 9.404 6.716 1.551 0.6545 -1.4861 -0.4567 +39327TIP3 H229589 9.459 6.852 1.587 -2.7686 0.3919 -1.8467 +39328TIP3 OH229590 9.495 11.408 3.282 -0.0555 -0.0332 0.2916 +39328TIP3 H129591 9.521 11.499 3.297 2.0782 -0.2627 -1.4296 +39328TIP3 H229592 9.465 11.406 3.191 -1.5629 -0.7956 0.7662 +39329TIP3 OH229593 0.435 2.040 3.437 0.2576 -0.0726 0.4098 +39329TIP3 H129594 0.462 2.006 3.522 1.2745 0.4552 0.3103 +39329TIP3 H229595 0.340 2.048 3.444 0.1663 -1.3805 0.9917 +39330TIP3 OH229596 1.115 3.825 2.376 -0.0194 0.2090 -0.1374 +39330TIP3 H129597 1.098 3.909 2.333 -0.2727 0.0974 -0.2587 +39330TIP3 H229598 1.207 3.807 2.357 0.2393 0.8037 0.4987 +39331TIP3 OH229599 11.630 5.501 21.459 0.2285 0.2937 -0.9010 +39331TIP3 H129600 11.636 5.588 21.497 1.5958 1.0407 -2.6828 +39331TIP3 H229601 11.554 5.505 21.401 -0.7229 -0.2713 0.2464 +39332TIP3 OH229602 10.551 6.447 1.378 0.2129 0.2858 -0.4617 +39332TIP3 H129603 10.609 6.451 1.302 0.6086 -1.2854 -0.2580 +39332TIP3 H229604 10.499 6.528 1.371 2.9376 2.1972 -0.1746 +39333TIP3 OH229605 4.905 3.992 19.497 -0.6564 0.3003 -0.0468 +39333TIP3 H129606 4.815 3.985 19.467 -1.1026 0.4746 1.1929 +39333TIP3 H229607 4.957 3.948 19.429 -1.7813 -0.8058 -0.2168 +39334TIP3 OH229608 2.802 1.552 1.421 0.2226 -0.1031 0.2085 +39334TIP3 H129609 2.864 1.568 1.492 -1.3381 -0.5255 1.7477 +39334TIP3 H229610 2.784 1.458 1.425 1.1440 -0.4125 -1.6984 +39335TIP3 OH229611 5.695 0.516 0.560 0.3714 -0.2768 -0.4828 +39335TIP3 H129612 5.694 0.424 0.587 0.8228 0.4494 2.4139 +39335TIP3 H229613 5.653 0.517 0.475 -1.0633 -2.9786 0.0878 +39336TIP3 OH229614 6.434 11.075 20.444 -0.0391 0.0464 0.0553 +39336TIP3 H129615 6.528 11.057 20.444 0.1571 0.5548 -2.7927 +39336TIP3 H229616 6.423 11.148 20.383 -2.3289 -0.2553 -0.0096 +39337TIP3 OH229617 10.007 4.757 1.576 -0.0389 -0.6920 -0.1223 +39337TIP3 H129618 9.953 4.780 1.501 -0.9063 3.3092 1.4838 +39337TIP3 H229619 10.096 4.776 1.549 -0.2440 -0.1779 -0.4392 +39338TIP3 OH229620 4.778 5.959 0.213 0.4276 -0.0201 0.0218 +39338TIP3 H129621 4.797 5.866 0.200 1.4298 -0.1090 1.8150 +39338TIP3 H229622 4.859 5.995 0.249 -0.4012 1.2369 0.6949 +39339TIP3 OH229623 7.294 4.476 0.265 -0.4327 -0.3057 -0.4644 +39339TIP3 H129624 7.349 4.511 0.195 1.2264 0.3278 1.0589 +39339TIP3 H229625 7.356 4.435 0.326 -1.6746 0.1103 1.1581 +39340TIP3 OH229626 9.719 9.485 23.089 -0.3044 0.3082 0.3580 +39340TIP3 H129627 9.777 9.559 23.074 -2.1936 2.2896 2.0579 +39340TIP3 H229628 9.763 9.411 23.047 1.4554 2.4373 -1.8714 +39341TIP3 OH229629 3.842 10.314 0.922 -0.2815 0.3521 0.4292 +39341TIP3 H129630 3.775 10.245 0.922 -0.6637 0.4530 -3.4875 +39341TIP3 H229631 3.795 10.394 0.902 0.4984 1.3368 2.3333 +39342TIP3 OH229632 4.310 10.341 1.558 -1.0220 0.1242 0.6774 +39342TIP3 H129633 4.334 10.301 1.475 -0.3901 -0.0971 0.9643 +39342TIP3 H229634 4.217 10.363 1.548 -1.6071 -2.0488 0.7318 +39343TIP3 OH229635 1.503 8.867 21.402 -0.6939 -0.0494 0.1394 +39343TIP3 H129636 1.558 8.799 21.441 -1.1416 -0.7660 -0.4530 +39343TIP3 H229637 1.414 8.831 21.406 -0.8726 0.2843 -0.6317 +39344TIP3 OH229638 2.718 10.707 1.442 -0.6547 0.0807 -0.0874 +39344TIP3 H129639 2.799 10.757 1.450 -0.9116 0.3002 1.5989 +39344TIP3 H229640 2.705 10.669 1.529 -2.1596 -0.2680 -0.4408 +39345TIP3 OH229641 2.881 9.004 2.207 0.8654 0.3799 0.1455 +39345TIP3 H129642 2.884 8.924 2.155 0.0405 -0.9109 1.9301 +39345TIP3 H229643 2.789 9.029 2.206 0.6099 -0.3321 1.8199 +39346TIP3 OH229644 4.100 0.429 2.514 -0.0369 -0.5038 -0.0020 +39346TIP3 H129645 4.032 0.470 2.461 -1.0566 -2.5398 -0.3721 +39346TIP3 H229646 4.127 0.352 2.464 2.3725 0.0731 0.2742 +39347TIP3 OH229647 11.436 8.871 0.667 0.3621 0.1863 -0.3547 +39347TIP3 H129648 11.521 8.910 0.688 -1.0536 2.2762 1.9782 +39347TIP3 H229649 11.437 8.787 0.712 0.8445 0.6359 0.4971 +39348TIP3 OH229650 3.623 9.841 21.544 0.7022 0.7110 -0.2215 +39348TIP3 H129651 3.571 9.770 21.582 -1.7055 1.4574 -1.8565 +39348TIP3 H229652 3.648 9.808 21.457 -0.2548 1.7226 -0.9095 +39349TIP3 OH229653 3.219 4.253 0.753 -0.1189 -0.3187 0.0479 +39349TIP3 H129654 3.218 4.223 0.844 1.7272 -0.9977 -0.1131 +39349TIP3 H229655 3.240 4.174 0.702 -0.8162 0.1148 -0.9387 +39350TIP3 OH229656 11.140 11.041 23.280 -0.1031 -0.3815 0.5443 +39350TIP3 H129657 11.234 11.058 23.280 0.0672 -0.7615 -2.5577 +39350TIP3 H229658 11.099 11.127 23.290 0.6282 0.1559 -0.8450 +39351TIP3 OH229659 11.339 3.318 20.015 0.5074 0.3977 1.1976 +39351TIP3 H129660 11.304 3.326 19.926 0.5940 0.6253 1.1846 +39351TIP3 H229661 11.434 3.316 20.003 0.5582 1.3057 1.3457 +39352TIP3 OH229662 0.283 8.551 21.306 0.0323 0.1275 -0.0512 +39352TIP3 H129663 0.366 8.593 21.284 -0.6623 0.9974 -1.1180 +39352TIP3 H229664 0.257 8.505 21.227 1.4810 -3.7559 1.4665 +39353TIP3 OH229665 6.215 6.492 21.556 -0.8273 -0.7683 -0.6895 +39353TIP3 H129666 6.239 6.409 21.597 1.2035 0.1869 0.1814 +39353TIP3 H229667 6.177 6.467 21.472 -1.2536 -2.6015 0.0067 +39354TIP3 OH229668 10.594 1.449 23.117 0.8931 0.6554 0.4435 +39354TIP3 H129669 10.546 1.369 23.139 -0.0138 0.9692 -0.3440 +39354TIP3 H229670 10.536 1.520 23.143 0.7597 1.0409 -0.8202 +39355TIP3 OH229671 4.334 10.544 20.776 0.0943 -0.5974 -0.9092 +39355TIP3 H129672 4.286 10.594 20.842 3.0697 0.8199 0.3876 +39355TIP3 H229673 4.267 10.499 20.726 -2.4255 -0.3259 1.9542 +39356TIP3 OH229674 9.279 11.519 20.181 0.3104 -0.4153 0.1363 +39356TIP3 H129675 9.227 11.596 20.204 0.4769 -0.4843 0.7633 +39356TIP3 H229676 9.368 11.552 20.173 0.3835 -0.5409 0.4184 +39357TIP3 OH229677 8.020 2.911 22.144 -0.3269 -0.5860 -0.1979 +39357TIP3 H129678 7.971 2.881 22.068 -0.5328 0.3197 -0.4320 +39357TIP3 H229679 7.970 2.984 22.178 1.1160 0.7350 -0.7685 +39358TIP3 OH229680 11.524 3.544 3.309 -0.0948 0.1258 -0.6654 +39358TIP3 H129681 11.618 3.562 3.319 0.3721 -2.4800 0.5090 +39358TIP3 H229682 11.520 3.465 3.255 -1.4571 -1.1612 1.2140 +39359TIP3 OH229683 0.707 7.529 2.697 -0.0019 0.1509 -0.1360 +39359TIP3 H129684 0.781 7.589 2.689 -0.2694 0.2496 -3.2709 +39359TIP3 H229685 0.746 7.441 2.694 0.0848 0.2058 -1.5502 +39360TIP3 OH229686 5.727 6.529 20.707 0.2898 -0.0359 0.0590 +39360TIP3 H129687 5.671 6.465 20.750 -0.3614 0.2026 -0.4198 +39360TIP3 H229688 5.735 6.601 20.770 -3.4256 1.8937 -1.3288 +39361TIP3 OH229689 5.355 2.789 0.447 0.7464 -0.8184 -0.4885 +39361TIP3 H129690 5.281 2.729 0.449 0.6062 -0.7853 -2.5535 +39361TIP3 H229691 5.329 2.857 0.385 2.4660 -0.7807 -1.2201 +39362TIP3 OH229692 5.400 6.922 21.630 -0.0163 0.5341 -0.4435 +39362TIP3 H129693 5.366 6.902 21.718 0.3154 -0.3780 -0.5153 +39362TIP3 H229694 5.491 6.894 21.633 -0.4919 -1.3267 -1.6508 +39363TIP3 OH229695 4.179 8.559 1.270 0.2672 0.5110 -0.0076 +39363TIP3 H129696 4.179 8.622 1.342 0.3977 -0.7640 1.1749 +39363TIP3 H229697 4.250 8.498 1.293 -0.4090 -0.5403 -0.6486 +39364TIP3 OH229698 3.876 5.286 19.900 -0.4128 -0.2563 -0.4460 +39364TIP3 H129699 3.930 5.284 19.821 -2.0727 2.1729 -1.7585 +39364TIP3 H229700 3.910 5.361 19.950 0.3747 -1.5358 1.0416 +39365TIP3 OH229701 2.567 7.665 0.306 0.4888 -0.0972 -0.2991 +39365TIP3 H129702 2.515 7.674 0.227 0.0491 -2.0626 -0.2858 +39365TIP3 H229703 2.658 7.676 0.277 0.2795 -0.0630 -0.9495 +39366TIP3 OH229704 6.442 3.967 21.013 -0.7049 0.1248 0.1728 +39366TIP3 H129705 6.366 3.981 20.958 -1.9006 -0.7634 1.5355 +39366TIP3 H229706 6.427 3.882 21.055 0.8999 0.0515 0.6901 +39367TIP3 OH229707 2.322 0.782 2.399 0.1814 -0.3754 0.0147 +39367TIP3 H129708 2.242 0.776 2.451 0.5447 -0.2785 0.5903 +39367TIP3 H229709 2.378 0.712 2.432 0.3499 -0.4283 -0.3717 +39368TIP3 OH229710 8.484 9.430 23.205 -0.1816 0.0472 0.5901 +39368TIP3 H129711 8.574 9.399 23.208 -0.6527 -1.3600 1.8789 +39368TIP3 H229712 8.486 9.506 23.148 1.8881 0.2946 0.9299 +39369TIP3 OH229713 10.947 2.372 0.148 0.0031 -0.2106 0.0033 +39369TIP3 H129714 11.014 2.439 0.161 -1.1309 0.5522 2.3909 +39369TIP3 H229715 10.876 2.397 0.206 -1.2817 -2.4459 -0.4787 +39370TIP3 OH229716 0.460 6.213 0.182 0.1037 0.3206 -0.3980 +39370TIP3 H129717 0.536 6.259 0.217 0.6814 -0.2461 -0.8837 +39370TIP3 H229718 0.476 6.121 0.201 -1.1983 0.3310 0.8370 +39371TIP3 OH229719 4.867 3.950 3.924 0.0722 0.2452 -0.6138 +39371TIP3 H129720 4.869 3.863 3.963 0.3223 0.3733 -0.3409 +39371TIP3 H229721 4.790 3.949 3.867 -0.3736 0.1130 -0.0080 +39372TIP3 OH229722 1.943 10.010 21.582 0.2014 0.2095 -0.4625 +39372TIP3 H129723 1.860 10.058 21.582 -1.0167 -1.7770 0.9031 +39372TIP3 H229724 1.992 10.046 21.656 0.2963 0.9140 -0.8587 +39373TIP3 OH229725 1.067 11.137 23.120 -0.0256 0.1110 -0.2715 +39373TIP3 H129726 1.119 11.146 23.040 0.1920 -1.1604 -0.3028 +39373TIP3 H229727 1.098 11.207 23.177 -0.4636 1.2803 -1.4348 +39374TIP3 OH229728 1.562 5.536 23.317 -0.1905 -0.3042 0.2946 +39374TIP3 H129729 1.615 5.467 23.358 -1.6655 -0.8020 1.4712 +39374TIP3 H229730 1.495 5.557 23.383 -0.2847 1.6769 -0.3755 +39375TIP3 OH229731 5.005 11.091 21.612 -0.5030 0.5443 0.3626 +39375TIP3 H129732 5.056 11.170 21.631 0.0607 0.2261 0.1888 +39375TIP3 H229733 5.016 11.036 21.689 -1.7528 1.0601 0.9379 +39376TIP3 OH229734 5.066 9.363 22.467 -0.0002 -0.5987 0.5098 +39376TIP3 H129735 5.099 9.431 22.526 -0.5576 -0.2946 0.4751 +39376TIP3 H229736 5.005 9.408 22.410 0.4830 -0.9033 -0.2646 +39377TIP3 OH229737 11.366 1.907 22.503 -1.0540 0.1913 -0.2185 +39377TIP3 H129738 11.450 1.894 22.545 -0.7350 -0.0754 -0.9253 +39377TIP3 H229739 11.371 1.996 22.466 -1.4868 0.5846 0.6313 +39378TIP3 OH229740 10.495 5.428 3.744 0.7519 -0.0090 0.5003 +39378TIP3 H129741 10.549 5.352 3.768 1.0158 0.7302 2.3574 +39378TIP3 H229742 10.468 5.465 3.827 -2.2225 -0.0283 -0.3540 +39379TIP3 OH229743 0.661 10.331 22.116 0.1438 -0.1143 -0.3236 +39379TIP3 H129744 0.672 10.249 22.068 0.0726 0.6401 -1.6772 +39379TIP3 H229745 0.567 10.340 22.128 -0.0727 0.8850 -2.2927 +39380TIP3 OH229746 1.117 2.526 0.970 0.1571 -0.7191 -0.4755 +39380TIP3 H129747 1.056 2.453 0.979 -0.1080 -0.2316 2.4285 +39380TIP3 H229748 1.203 2.484 0.966 -0.1109 -1.2473 -0.9339 +39381TIP3 OH229749 11.630 1.379 1.198 -0.1441 0.2958 0.2035 +39381TIP3 H129750 11.608 1.292 1.163 0.2447 0.0294 0.6000 +39381TIP3 H229751 11.552 1.405 1.248 0.0426 -0.1868 0.7553 +39382TIP3 OH229752 11.144 0.903 0.236 0.5557 0.2855 0.3182 +39382TIP3 H129753 11.064 0.953 0.223 0.8236 0.3802 -1.2572 +39382TIP3 H229754 11.197 0.958 0.294 0.1357 1.0088 0.0425 +39383TIP3 OH229755 3.789 7.485 1.229 -0.1469 -0.9623 -0.2075 +39383TIP3 H129756 3.754 7.465 1.142 -1.3352 -3.6853 0.7682 +39383TIP3 H229757 3.835 7.404 1.255 -0.2470 -0.4067 1.8733 +39384TIP3 OH229758 5.919 9.993 19.345 0.2263 0.8699 -0.5542 +39384TIP3 H129759 5.925 10.049 19.422 0.7409 2.4399 -1.6719 +39384TIP3 H229760 6.010 9.980 19.318 0.0331 0.7250 -1.1479 +39385TIP3 OH229761 9.156 4.461 21.249 0.1068 -0.0081 0.1608 +39385TIP3 H129762 9.190 4.518 21.318 -0.5176 1.5033 -0.7248 +39385TIP3 H229763 9.146 4.519 21.174 0.6388 -1.5895 -1.1725 +39386TIP3 OH229764 3.299 5.093 4.353 0.3509 -0.3179 0.2892 +39386TIP3 H129765 3.341 5.161 4.406 0.3679 -0.2809 0.2284 +39386TIP3 H229766 3.212 5.129 4.334 0.5056 -0.1277 -0.0931 +39387TIP3 OH229767 6.018 3.376 1.639 -0.2324 -0.1423 -0.1321 +39387TIP3 H129768 6.004 3.471 1.643 -2.0054 -0.4019 0.8397 +39387TIP3 H229769 6.071 3.357 1.717 0.5354 0.0931 -0.5863 +39388TIP3 OH229770 4.460 4.018 0.898 -0.1574 -0.3002 -0.7975 +39388TIP3 H129771 4.421 4.106 0.897 0.5906 0.0461 -1.2342 +39388TIP3 H229772 4.430 3.978 0.816 0.6941 0.1170 -1.3343 +39389TIP3 OH229773 8.821 10.021 1.339 -0.1270 -0.1914 -0.2115 +39389TIP3 H129774 8.908 9.984 1.355 0.8915 1.2426 -2.0587 +39389TIP3 H229775 8.800 9.997 1.249 -3.6816 -4.1948 1.3397 +39390TIP3 OH229776 7.025 7.072 20.654 -0.8307 0.3805 -0.2028 +39390TIP3 H129777 7.034 7.029 20.739 -0.2083 -1.6135 -1.2278 +39390TIP3 H229778 7.085 7.025 20.596 -1.1770 1.7369 -1.7451 +39391TIP3 OH229779 8.364 4.663 21.092 -0.0880 0.3643 0.1003 +39391TIP3 H129780 8.414 4.708 21.024 -2.1253 1.1057 -1.0052 +39391TIP3 H229781 8.388 4.571 21.084 1.2552 0.7304 -0.2074 +39392TIP3 OH229782 1.171 10.052 2.475 -0.2320 -0.1869 0.4271 +39392TIP3 H129783 1.233 10.113 2.513 -0.7675 0.3091 0.5242 +39392TIP3 H229784 1.123 10.103 2.409 1.2682 -1.2534 -1.5893 +39393TIP3 OH229785 1.558 3.273 0.226 0.1725 -0.0227 -0.0041 +39393TIP3 H129786 1.580 3.207 0.291 -2.4572 -1.4160 -0.3911 +39393TIP3 H229787 1.468 3.252 0.200 1.0246 0.4183 -4.0577 +39394TIP3 OH229788 7.015 4.865 19.684 -0.2161 0.0097 -0.1607 +39394TIP3 H129789 6.960 4.937 19.654 -0.4663 0.5408 1.4568 +39394TIP3 H229790 7.098 4.877 19.639 -0.3345 1.1857 -0.0958 +39395TIP3 OH229791 4.250 2.387 22.086 -0.7611 0.0816 -0.4798 +39395TIP3 H129792 4.200 2.355 22.011 -0.1764 -1.6863 -0.1572 +39395TIP3 H229793 4.341 2.363 22.067 -0.4850 0.3560 0.4233 +39396TIP3 OH229794 9.257 5.100 2.000 0.6262 -0.7476 -0.3460 +39396TIP3 H129795 9.283 5.021 2.047 0.7168 -0.5306 -0.0315 +39396TIP3 H229796 9.339 5.144 1.978 0.6302 -1.3035 -1.5123 +39397TIP3 OH229797 4.466 3.892 3.041 -0.1390 0.4574 0.1706 +39397TIP3 H129798 4.462 3.822 2.975 -1.4608 -1.4817 2.1499 +39397TIP3 H229799 4.542 3.870 3.094 0.2084 1.3186 0.0462 +39398TIP3 OH229800 8.844 11.440 1.048 0.1517 -0.5823 0.3573 +39398TIP3 H129801 8.854 11.535 1.043 -1.3304 -0.4628 -2.0857 +39398TIP3 H229802 8.888 11.408 0.969 -2.0740 -1.5810 -0.5581 +39399TIP3 OH229803 3.167 7.882 18.677 0.1960 0.5608 -0.1601 +39399TIP3 H129804 3.251 7.847 18.706 1.0844 0.2571 -2.7538 +39399TIP3 H229805 3.153 7.959 18.732 0.7494 -0.9345 2.1899 +39400TIP3 OH229806 6.582 6.219 19.537 0.1822 -0.1670 0.4252 +39400TIP3 H129807 6.557 6.218 19.630 -0.3205 0.1267 0.2940 +39400TIP3 H229808 6.643 6.145 19.528 -2.0620 -2.1031 0.3389 +39401TIP3 OH229809 2.365 0.008 3.792 0.0837 -0.4101 0.4637 +39401TIP3 H129810 2.370 0.057 3.874 -0.6193 -0.0344 0.2859 +39401TIP3 H229811 2.297 -0.058 3.807 0.7947 -1.1417 0.5889 +39402TIP3 OH229812 9.705 8.346 22.570 0.3520 -0.4151 0.4845 +39402TIP3 H129813 9.769 8.388 22.628 0.3276 -0.0910 0.2776 +39402TIP3 H229814 9.742 8.356 22.483 0.1690 -0.5050 0.3972 +39403TIP3 OH229815 6.737 4.380 3.351 0.0941 -0.0506 -0.5145 +39403TIP3 H129816 6.829 4.396 3.329 0.9904 -1.4496 1.8380 +39403TIP3 H229817 6.711 4.458 3.401 1.0738 -0.9423 1.5379 +39404TIP3 OH229818 9.134 0.563 2.186 0.0196 0.5394 -0.3063 +39404TIP3 H129819 9.216 0.563 2.137 0.9725 3.2870 1.0410 +39404TIP3 H229820 9.072 0.516 2.130 2.0147 0.0046 -2.2231 +39405TIP3 OH229821 3.435 4.920 23.394 -0.1090 -0.0119 -0.4444 +39405TIP3 H129822 3.498 4.965 23.338 -1.6145 0.0346 -2.1531 +39405TIP3 H229823 3.404 4.987 23.455 -0.1803 0.5357 -1.0762 +39406TIP3 OH229824 9.735 1.242 2.412 -0.0617 0.1718 -0.1842 +39406TIP3 H129825 9.733 1.336 2.393 -1.0095 0.3210 0.5790 +39406TIP3 H229826 9.693 1.201 2.337 -0.6823 0.4579 0.0071 +39407TIP3 OH229827 11.515 10.412 21.888 0.2452 -0.1507 0.2278 +39407TIP3 H129828 11.578 10.349 21.854 -0.4813 -1.2896 0.9538 +39407TIP3 H229829 11.568 10.489 21.908 1.3536 -0.9596 0.5070 +39408TIP3 OH229830 1.676 7.908 22.004 0.0852 -0.9954 0.6975 +39408TIP3 H129831 1.761 7.865 22.010 0.0351 -1.3242 -0.6236 +39408TIP3 H229832 1.620 7.844 21.960 -0.6442 -0.5034 0.8966 +39409TIP3 OH229833 11.024 5.970 0.320 -0.1082 0.2152 -0.2106 +39409TIP3 H129834 10.939 5.949 0.281 0.5199 -0.1565 -1.4090 +39409TIP3 H229835 11.026 5.919 0.401 -1.4032 0.9474 0.3151 +39410TIP3 OH229836 0.027 9.036 4.497 0.2785 -0.4271 0.2225 +39410TIP3 H129837 0.034 9.112 4.555 -0.0866 0.2053 -0.5375 +39410TIP3 H229838 0.094 9.051 4.430 0.7328 -1.1783 0.4972 +39411TIP3 OH229839 4.153 2.600 2.030 0.4266 0.1088 -0.3638 +39411TIP3 H129840 4.134 2.683 2.074 0.0896 0.5097 -1.2425 +39411TIP3 H229841 4.178 2.625 1.941 1.1347 -0.6834 -0.3946 +39412TIP3 OH229842 1.508 2.065 1.118 -0.3702 0.0878 -0.4516 +39412TIP3 H129843 1.465 2.033 1.038 -0.8305 -0.9133 0.1698 +39412TIP3 H229844 1.437 2.106 1.168 -0.3202 -0.2950 -0.0599 +39413TIP3 OH229845 0.296 2.157 3.996 -0.5285 -0.6163 0.9218 +39413TIP3 H129846 0.295 2.235 3.940 2.7885 -1.8544 -1.1731 +39413TIP3 H229847 0.272 2.086 3.937 1.2191 -1.7360 1.5038 +39414TIP3 OH229848 7.084 7.528 20.886 -0.2899 0.1678 0.0954 +39414TIP3 H129849 7.091 7.585 20.809 1.3085 -0.4449 -0.2696 +39414TIP3 H229850 7.145 7.457 20.868 0.0155 -0.0675 1.8705 +39415TIP3 OH229851 6.889 6.606 19.362 0.3829 -0.0166 0.5657 +39415TIP3 H129852 6.826 6.535 19.374 -1.0238 1.0783 -0.0949 +39415TIP3 H229853 6.894 6.618 19.267 -0.8546 2.0028 0.7118 +39416TIP3 OH229854 10.782 5.720 18.752 -0.0908 -0.7176 0.3006 +39416TIP3 H129855 10.857 5.714 18.693 0.3180 0.4066 0.6910 +39416TIP3 H229856 10.740 5.804 18.730 -0.6341 -0.8523 0.7885 +39417TIP3 OH229857 7.245 8.132 0.779 0.5409 -0.5624 -0.0945 +39417TIP3 H129858 7.309 8.124 0.709 -0.6325 -1.2138 -1.1444 +39417TIP3 H229859 7.168 8.086 0.746 -1.1436 1.7714 0.3014 +39418TIP3 OH229860 2.270 3.317 21.481 0.4393 0.2921 -0.4051 +39418TIP3 H129861 2.354 3.303 21.438 1.6786 0.0543 1.9488 +39418TIP3 H229862 2.214 3.246 21.449 0.7568 0.9869 -2.7251 +39419TIP3 OH229863 8.815 6.951 0.346 -0.1082 -0.5136 -0.0932 +39419TIP3 H129864 8.814 6.972 0.439 -0.0594 3.8652 -0.8805 +39419TIP3 H229865 8.902 6.913 0.331 0.6452 0.5757 1.3381 +39420TIP3 OH229866 10.318 7.621 22.304 0.6550 -0.2482 -0.3786 +39420TIP3 H129867 10.326 7.621 22.399 0.2139 0.1714 -0.3383 +39420TIP3 H229868 10.313 7.713 22.280 0.8375 -0.3499 -0.8146 +39421TIP3 OH229869 7.408 3.284 22.838 -0.0736 -0.3569 0.3021 +39421TIP3 H129870 7.421 3.345 22.765 -0.4320 -0.3357 0.2569 +39421TIP3 H229871 7.338 3.323 22.890 2.4926 1.4720 2.6554 +39422TIP3 OH229872 9.984 4.524 21.900 0.0969 -0.9122 0.3493 +39422TIP3 H129873 9.984 4.541 21.994 1.2581 -0.2154 0.2329 +39422TIP3 H229874 9.895 4.493 21.882 -0.4699 -0.0355 1.4803 +39423TIP3 OH229875 9.387 11.656 0.001 -0.0999 0.0002 0.0226 +39423TIP3 H129876 9.455 11.680 0.063 1.3143 -0.6061 -1.2302 +39423TIP3 H229877 9.324 11.606 0.053 0.5234 0.3670 1.1660 +39424TIP3 OH229878 7.668 4.281 23.366 -0.1027 0.5079 -0.1174 +39424TIP3 H129879 7.629 4.339 23.432 -0.1570 -1.2724 1.5301 +39424TIP3 H229880 7.651 4.192 23.399 1.8070 -0.4239 -1.4179 +39425TIP3 OH229881 0.794 1.419 23.268 -0.1431 0.5248 -0.2265 +39425TIP3 H129882 0.705 1.400 23.238 -0.8951 0.2239 2.0514 +39425TIP3 H229883 0.808 1.360 23.342 1.1959 1.9734 0.7332 +39426TIP3 OH229884 7.552 8.338 21.554 -0.0643 -0.0247 0.1079 +39426TIP3 H129885 7.535 8.370 21.465 -0.7258 -1.8164 -0.4686 +39426TIP3 H229886 7.482 8.274 21.569 0.7770 -0.6604 1.4448 +39427TIP3 OH229887 2.570 6.255 1.081 -0.0424 -0.0327 -0.1018 +39427TIP3 H129888 2.627 6.179 1.074 0.2579 0.2658 -1.0970 +39427TIP3 H229889 2.545 6.258 1.173 1.6215 -0.1154 0.3882 +39428TIP3 OH229890 10.345 2.169 3.441 -0.1679 -0.7738 -0.3187 +39428TIP3 H129891 10.357 2.152 3.347 2.2690 1.3117 -0.4797 +39428TIP3 H229892 10.363 2.085 3.483 0.7686 -1.2410 -1.5984 +39429TIP3 OH229893 0.099 1.407 3.189 -0.6377 0.9898 0.5461 +39429TIP3 H129894 0.166 1.339 3.187 -1.0366 0.3537 3.8528 +39429TIP3 H229895 0.023 1.364 3.230 -3.1774 1.7042 -2.9070 +39430TIP3 OH229896 4.822 6.836 22.544 -0.6110 0.1373 -0.2530 +39430TIP3 H129897 4.901 6.826 22.597 0.3575 -0.6814 -1.7840 +39430TIP3 H229898 4.843 6.906 22.482 0.4360 -2.4145 -3.0811 +39431TIP3 OH229899 5.827 9.096 2.930 0.3755 -0.2198 0.3021 +39431TIP3 H129900 5.783 9.083 2.845 0.2278 1.1102 0.1543 +39431TIP3 H229901 5.761 9.072 2.995 0.5893 -1.5474 0.0596 +39432TIP3 OH229902 1.907 9.823 22.680 0.3637 -0.1070 -0.1072 +39432TIP3 H129903 1.979 9.764 22.659 -0.1167 -0.4618 -0.7759 +39432TIP3 H229904 1.927 9.855 22.768 0.9325 -0.8029 0.0231 +39433TIP3 OH229905 0.478 2.122 22.815 0.6140 0.0695 0.2417 +39433TIP3 H129906 0.540 2.071 22.762 1.5885 0.6523 0.8063 +39433TIP3 H229907 0.505 2.107 22.905 1.0876 1.7742 0.4171 +39434TIP3 OH229908 11.366 4.816 1.125 -0.5149 -0.4410 0.3426 +39434TIP3 H129909 11.387 4.768 1.045 -0.3414 2.2786 -1.3566 +39434TIP3 H229910 11.276 4.845 1.113 0.2280 1.9331 -0.0012 +39435TIP3 OH229911 2.105 3.597 2.477 0.9840 -0.0720 -0.4853 +39435TIP3 H129912 2.158 3.574 2.400 -0.0904 -0.7072 -1.0536 +39435TIP3 H229913 2.017 3.611 2.442 0.7666 1.0082 0.4486 +39436TIP3 OH229914 6.955 0.741 1.297 -0.1321 -0.6981 0.5767 +39436TIP3 H129915 6.994 0.688 1.228 -0.2375 -2.3250 1.7061 +39436TIP3 H229916 6.861 0.740 1.277 -0.0037 0.1667 -0.1167 +39437TIP3 OH229917 2.888 1.053 1.434 -0.0773 0.3421 0.3095 +39437TIP3 H129918 2.865 1.007 1.353 -1.2703 0.1132 0.7639 +39437TIP3 H229919 2.870 0.989 1.503 1.8759 0.1771 0.7212 +39438TIP3 OH229920 9.908 0.352 0.611 -0.4924 -0.5370 0.3199 +39438TIP3 H129921 9.871 0.400 0.685 -1.3380 -0.9264 0.1695 +39438TIP3 H229922 9.996 0.328 0.639 -0.7436 -0.5364 1.1360 +39439TIP3 OH229923 8.418 0.758 2.872 -0.5341 -0.3257 -0.1210 +39439TIP3 H129924 8.428 0.664 2.888 0.1830 -0.1932 0.2246 +39439TIP3 H229925 8.388 0.793 2.956 0.0947 -0.1086 0.0125 +39440TIP3 OH229926 0.541 5.231 22.231 0.2887 0.2049 0.3628 +39440TIP3 H129927 0.563 5.241 22.324 -0.3053 0.8823 0.4361 +39440TIP3 H229928 0.459 5.279 22.220 0.1448 -0.2026 -0.4335 +39441TIP3 OH229929 2.233 1.612 2.104 -0.5332 -0.0514 -0.3649 +39441TIP3 H129930 2.140 1.625 2.119 -0.6116 -0.2990 -0.6326 +39441TIP3 H229931 2.272 1.611 2.192 -0.6399 1.0768 -0.2909 +39442TIP3 OH229932 6.372 1.176 3.358 -0.2466 0.5825 -0.1966 +39442TIP3 H129933 6.293 1.130 3.331 -0.2632 0.5868 -0.1554 +39442TIP3 H229934 6.382 1.153 3.451 0.5816 -0.5753 -0.5505 +39443TIP3 OH229935 7.438 7.702 1.355 -0.4395 0.3716 -0.1480 +39443TIP3 H129936 7.404 7.765 1.291 1.7107 1.5423 -0.2551 +39443TIP3 H229937 7.523 7.676 1.318 -0.7283 -1.6842 0.5223 +39444TIP3 OH229938 3.126 3.933 2.323 -0.0655 0.6709 0.2145 +39444TIP3 H129939 3.146 3.840 2.336 -2.9081 -0.1805 -0.7901 +39444TIP3 H229940 3.168 3.955 2.241 1.6922 0.6791 1.0751 +39445TIP3 OH229941 1.990 2.641 0.418 -0.0699 -0.2667 -0.2892 +39445TIP3 H129942 2.029 2.563 0.457 0.4284 -1.4572 -2.9134 +39445TIP3 H229943 2.064 2.691 0.383 -0.4508 0.9819 0.5957 +39446TIP3 OH229944 0.086 3.259 0.813 -0.0842 -0.1882 0.2294 +39446TIP3 H129945 0.055 3.189 0.756 -0.5587 -0.5504 0.9278 +39446TIP3 H229946 0.088 3.221 0.900 0.9988 0.2489 0.4179 +39447TIP3 OH229947 0.780 5.690 19.844 -0.2045 -0.1120 0.4188 +39447TIP3 H129948 0.718 5.723 19.778 -0.9640 0.7011 1.4988 +39447TIP3 H229949 0.826 5.768 19.874 1.4027 -0.7099 -0.3789 +39448TIP3 OH229950 0.785 3.457 19.391 0.7689 -0.1546 0.4459 +39448TIP3 H129951 0.796 3.547 19.359 0.0984 0.3901 1.6687 +39448TIP3 H229952 0.868 3.414 19.369 0.6737 0.4286 -1.1560 +39449TIP3 OH229953 9.512 10.660 20.676 0.2372 0.3769 -0.3335 +39449TIP3 H129954 9.559 10.576 20.673 1.6171 1.1379 -1.1692 +39449TIP3 H229955 9.505 10.686 20.584 -3.6376 -0.6220 -0.4561 +39450TIP3 OH229956 2.125 10.122 21.102 0.4181 0.2506 -0.2027 +39450TIP3 H129957 2.065 10.114 21.177 -0.2336 1.0843 -0.6144 +39450TIP3 H229958 2.089 10.194 21.051 1.8189 0.8173 -0.4359 +39451TIP3 OH229959 0.761 4.479 20.318 0.8271 -0.1968 -0.4833 +39451TIP3 H129960 0.722 4.395 20.295 0.9489 -0.9572 1.7810 +39451TIP3 H229961 0.689 4.531 20.353 1.2680 -0.5670 1.0670 +39452TIP3 OH229962 7.985 8.151 22.027 0.4869 0.2531 0.3713 +39452TIP3 H129963 7.997 8.076 22.085 -0.6474 -2.8481 -3.0288 +39452TIP3 H229964 8.074 8.178 22.004 0.9352 -0.7023 0.9182 +39453TIP3 OH229965 2.555 4.587 22.288 0.2989 0.2463 0.1448 +39453TIP3 H129966 2.485 4.651 22.297 0.3581 0.1889 1.0714 +39453TIP3 H229967 2.618 4.630 22.229 0.3332 1.0403 0.7354 +39454TIP3 OH229968 9.850 8.097 3.044 -0.0582 -0.0985 0.0151 +39454TIP3 H129969 9.899 8.134 2.970 -1.2358 0.5282 -0.4732 +39454TIP3 H229970 9.910 8.033 3.081 0.4892 -0.5919 -1.6097 +39455TIP3 OH229971 7.372 8.881 22.442 0.6344 1.0942 0.7089 +39455TIP3 H129972 7.438 8.887 22.373 1.0530 1.7445 1.1553 +39455TIP3 H229973 7.406 8.814 22.501 -0.0054 0.1176 0.0047 +39456TIP3 OH229974 4.076 4.971 1.812 -0.2290 -0.2984 0.1748 +39456TIP3 H129975 4.155 4.918 1.810 0.4841 0.7455 -2.6029 +39456TIP3 H229976 4.100 5.049 1.861 -0.2078 -0.8964 1.1441 +39457TIP3 OH229977 6.028 0.760 21.012 0.2377 0.6483 0.5712 +39457TIP3 H129978 5.968 0.823 20.974 -0.2551 0.7637 1.5230 +39457TIP3 H229979 6.086 0.812 21.068 1.6868 0.6404 -0.8196 +39458TIP3 OH229980 6.439 6.191 22.370 0.0009 0.3436 0.2367 +39458TIP3 H129981 6.428 6.130 22.297 -0.3957 0.1694 0.4379 +39458TIP3 H229982 6.358 6.183 22.420 -1.5557 3.3085 -1.4393 +39459TIP3 OH229983 11.394 7.198 18.990 -0.3661 -0.1805 0.0151 +39459TIP3 H129984 11.444 7.212 18.909 -1.0568 0.1077 -0.3752 +39459TIP3 H229985 11.409 7.277 19.042 1.3013 -1.0053 0.8535 +39460TIP3 OH229986 8.442 8.292 19.697 -0.1015 0.0906 0.7564 +39460TIP3 H129987 8.384 8.237 19.750 -0.2566 -0.4435 0.0501 +39460TIP3 H229988 8.386 8.328 19.629 0.1168 0.6929 0.8898 +39461TIP3 OH229989 2.675 2.872 19.192 -0.3671 0.2398 0.7102 +39461TIP3 H129990 2.742 2.888 19.126 -1.3992 -1.2585 -0.8022 +39461TIP3 H229991 2.600 2.924 19.163 -0.6476 0.0188 1.0331 +39462TIP3 OH229992 9.319 7.593 1.516 -0.7423 0.0317 0.9634 +39462TIP3 H129993 9.364 7.558 1.440 -0.7423 1.5245 0.2429 +39462TIP3 H229994 9.226 7.590 1.493 -0.6822 1.5085 0.4075 +39463TIP3 OH229995 8.202 5.316 2.363 0.2425 -0.3737 -0.3617 +39463TIP3 H129996 8.250 5.275 2.435 0.8621 1.0953 0.0798 +39463TIP3 H229997 8.257 5.389 2.335 0.0427 -0.9372 -2.3888 +39464TIP3 OH229998 11.605 2.293 3.096 -0.2473 -0.0838 0.6123 +39464TIP3 H129999 11.625 2.385 3.112 -2.6704 0.6227 -0.0481 +39464TIP3 H230000 11.667 2.245 3.151 1.2584 1.9035 0.7535 +39465TIP3 OH230001 10.283 2.971 0.103 0.8921 -0.0273 -0.4376 +39465TIP3 H130002 10.307 2.885 0.138 -0.6479 -0.8514 -1.2920 +39465TIP3 H230003 10.202 2.993 0.149 -0.3325 -0.4314 -2.2990 +39466TIP3 OH230004 6.611 8.829 3.746 -0.4878 -0.0961 0.3077 +39466TIP3 H130005 6.677 8.898 3.736 -1.6551 1.0540 0.2101 +39466TIP3 H230006 6.534 8.875 3.780 -0.1253 -1.9879 4.3130 +39467TIP3 OH230007 3.572 7.740 21.377 -0.6203 -0.1768 -0.1276 +39467TIP3 H130008 3.552 7.737 21.471 0.6050 -1.8150 0.1243 +39467TIP3 H230009 3.646 7.801 21.371 -0.8691 0.1339 -0.0729 +39468TIP3 OH230010 0.508 11.149 20.938 -0.0491 -0.0547 -0.5889 +39468TIP3 H130011 0.589 11.115 20.899 0.1743 -1.1482 0.7471 +39468TIP3 H230012 0.518 11.244 20.933 1.7853 -0.1394 0.3764 +39469TIP3 OH230013 9.356 8.400 22.609 0.0121 -0.2381 0.2292 +39469TIP3 H130014 9.405 8.341 22.666 -0.3009 -0.4391 0.2933 +39469TIP3 H230015 9.423 8.446 22.559 0.3181 0.2668 1.0711 +39470TIP3 OH230016 0.272 3.499 2.874 -0.2810 -0.4949 0.0631 +39470TIP3 H130017 0.218 3.519 2.798 0.5976 0.1324 -0.4152 +39470TIP3 H230018 0.315 3.582 2.896 0.8828 -1.0840 0.1022 +39471TIP3 OH230019 0.272 5.012 0.721 0.4054 -0.1843 -0.0006 +39471TIP3 H130020 0.236 4.926 0.742 1.1047 -0.5842 -0.4214 +39471TIP3 H230021 0.356 5.014 0.766 -0.0868 0.7207 0.9222 +39472TIP3 OH230022 1.341 4.068 23.270 0.9281 0.1534 -0.3435 +39472TIP3 H130023 1.255 4.097 23.242 0.9785 2.3727 1.5310 +39472TIP3 H230024 1.399 4.087 23.196 0.6010 3.2369 0.0692 +39473TIP3 OH230025 11.646 8.199 21.851 -0.4891 -0.2169 0.6075 +39473TIP3 H130026 11.722 8.222 21.798 -2.3589 0.2661 -2.0632 +39473TIP3 H230027 11.649 8.261 21.924 0.9031 0.7305 -0.1970 +39474TIP3 OH230028 8.902 8.830 21.002 -0.4044 0.0392 0.4456 +39474TIP3 H130029 8.929 8.859 20.915 -0.1315 -0.0599 0.4961 +39474TIP3 H230030 8.947 8.890 21.062 0.9081 -1.0456 0.5941 +39475TIP3 OH230031 8.548 9.922 4.398 0.5235 -0.3619 -0.0475 +39475TIP3 H130032 8.623 9.870 4.368 0.8478 -0.1321 0.3536 +39475TIP3 H230033 8.471 9.873 4.369 0.7338 -2.5369 2.5902 +39476TIP3 OH230034 1.477 2.387 22.186 0.3096 -0.3614 -0.0836 +39476TIP3 H130035 1.432 2.405 22.103 1.2113 -0.0600 -0.5201 +39476TIP3 H230036 1.417 2.329 22.233 -2.4295 3.0840 1.0883 +39477TIP3 OH230037 0.780 2.561 2.090 0.0649 0.4826 -0.0731 +39477TIP3 H130038 0.745 2.516 2.167 1.4805 -1.1722 -0.3375 +39477TIP3 H230039 0.715 2.545 2.021 0.5620 -1.2807 -0.1774 +39478TIP3 OH230040 9.695 5.685 22.557 -0.0150 -0.0176 -0.0916 +39478TIP3 H130041 9.732 5.602 22.526 -1.3159 0.3770 -3.1340 +39478TIP3 H230042 9.600 5.674 22.546 -0.3182 1.3144 0.9831 +39479TIP3 OH230043 9.765 1.455 4.006 0.1231 0.2400 0.0448 +39479TIP3 H130044 9.860 1.458 3.999 0.2259 -0.1726 1.1045 +39479TIP3 H230045 9.744 1.362 4.006 -0.5031 0.3106 -2.5180 +39480TIP3 OH230046 4.767 4.576 4.263 0.2832 0.2727 -0.1612 +39480TIP3 H130047 4.690 4.578 4.206 1.0463 0.5183 -1.2368 +39480TIP3 H230048 4.791 4.484 4.268 -0.9280 -0.0006 1.4220 +39481TIP3 OH230049 11.605 5.327 1.964 -0.0859 0.1250 0.1949 +39481TIP3 H130050 11.556 5.408 1.976 1.0004 0.9885 -0.9341 +39481TIP3 H230051 11.643 5.309 2.050 0.1561 1.1533 0.3150 +39482TIP3 OH230052 6.467 0.120 3.490 0.0867 0.6080 -0.0537 +39482TIP3 H130053 6.403 0.166 3.544 0.1213 -2.0162 2.4567 +39482TIP3 H230054 6.417 0.090 3.413 -1.1608 0.5286 0.7655 +39483TIP3 OH230055 10.192 10.107 2.696 0.4145 0.0455 -0.4105 +39483TIP3 H130056 10.219 10.172 2.632 -0.8831 -0.8701 -1.9540 +39483TIP3 H230057 10.264 10.044 2.698 0.1232 -0.3493 -1.6123 +39484TIP3 OH230058 0.679 2.919 1.514 -0.6885 -0.1409 -0.2098 +39484TIP3 H130059 0.651 2.961 1.595 -0.1996 1.6188 -0.8923 +39484TIP3 H230060 0.598 2.890 1.472 -0.9340 -1.1605 0.9385 +39485TIP3 OH230061 7.042 11.148 20.838 0.0841 -0.7330 0.0458 +39485TIP3 H130062 6.969 11.114 20.890 -1.3118 -0.4139 -1.6158 +39485TIP3 H230063 7.077 11.070 20.794 0.0792 -0.7381 0.0515 +39486TIP3 OH230064 0.127 4.631 1.374 -0.2801 -0.6601 -0.5557 +39486TIP3 H130065 0.213 4.597 1.399 -1.2028 -3.0994 -0.3894 +39486TIP3 H230066 0.130 4.724 1.398 1.7100 -1.0526 1.0444 +39487TIP3 OH230067 4.075 7.595 2.463 -0.0264 -0.0260 -0.4322 +39487TIP3 H130068 4.064 7.690 2.462 0.3798 0.0491 -2.1588 +39487TIP3 H230069 4.157 7.581 2.414 0.3474 -1.2233 0.5123 +39488TIP3 OH230070 11.350 6.756 0.644 -0.1213 0.2507 -0.5084 +39488TIP3 H130071 11.348 6.697 0.569 -0.4988 -2.5287 1.5408 +39488TIP3 H230072 11.443 6.767 0.664 -0.0646 -0.3399 -0.4248 +39489TIP3 OH230073 4.124 4.090 1.981 -0.5257 -0.2233 0.5261 +39489TIP3 H130074 4.076 4.173 1.986 -0.3735 -0.1411 0.6209 +39489TIP3 H230075 4.176 4.097 1.901 -0.6643 -0.3095 0.4277 +39490TIP3 OH230076 6.151 4.223 2.261 0.1450 0.0585 0.4669 +39490TIP3 H130077 6.172 4.287 2.193 1.3577 1.6343 2.2265 +39490TIP3 H230078 6.060 4.198 2.242 0.1312 1.1361 -1.1595 +39491TIP3 OH230079 1.272 9.669 21.688 0.2841 -0.1060 -0.2046 +39491TIP3 H130080 1.230 9.585 21.670 -0.8891 -0.1301 2.2379 +39491TIP3 H230081 1.358 9.645 21.724 0.6332 -0.1966 -1.0896 +39492TIP3 OH230082 9.461 6.775 2.041 0.4542 -0.1464 -0.2528 +39492TIP3 H130083 9.502 6.691 2.058 1.0428 -0.1529 -1.5797 +39492TIP3 H230084 9.452 6.816 2.127 1.3233 -1.0252 0.2684 +39493TIP3 OH230085 1.191 1.185 20.304 -0.0071 0.0893 -0.1424 +39493TIP3 H130086 1.145 1.224 20.230 0.7368 0.2886 -0.5186 +39493TIP3 H230087 1.233 1.260 20.348 0.8020 -0.1884 -0.4182 +39494TIP3 OH230088 0.444 4.082 22.234 0.9191 0.4482 0.3889 +39494TIP3 H130089 0.384 4.144 22.276 -0.7045 -1.0964 0.5187 +39494TIP3 H230090 0.513 4.068 22.298 -0.3781 -0.2138 1.7205 +39495TIP3 OH230091 4.484 8.770 1.848 -0.1366 -0.4032 -0.1740 +39495TIP3 H130092 4.480 8.740 1.938 1.9539 0.7446 0.3701 +39495TIP3 H230093 4.392 8.774 1.820 -0.8611 -0.5446 1.9720 +39496TIP3 OH230094 8.381 2.748 2.861 -0.0289 -0.1628 0.7086 +39496TIP3 H130095 8.411 2.798 2.937 1.5405 2.2336 -1.2775 +39496TIP3 H230096 8.375 2.814 2.791 -0.6284 -2.3436 -1.4260 +39497TIP3 OH230097 9.825 1.454 20.197 0.0621 0.4692 0.0834 +39497TIP3 H130098 9.741 1.439 20.155 0.0168 0.9326 0.0010 +39497TIP3 H230099 9.870 1.517 20.140 0.4965 0.1664 0.0854 +39498TIP3 OH230100 1.105 0.443 0.989 0.3487 -0.0498 0.3842 +39498TIP3 H130101 1.088 0.497 1.067 -0.7907 0.1553 0.0096 +39498TIP3 H230102 1.176 0.488 0.944 1.0735 -0.2059 1.3327 +39499TIP3 OH230103 8.770 1.726 20.287 -0.3270 0.5165 0.6543 +39499TIP3 H130104 8.700 1.676 20.329 0.3415 -1.1089 -0.0848 +39499TIP3 H230105 8.848 1.704 20.338 -0.4476 3.3045 2.2892 +39500TIP3 OH230106 11.520 2.426 22.278 -0.3660 0.1211 0.1830 +39500TIP3 H130107 11.484 2.514 22.269 0.0668 0.2873 0.0512 +39500TIP3 H230108 11.470 2.373 22.215 0.1166 0.5037 -0.5409 +39501TIP3 OH230109 3.411 0.097 0.894 -0.5238 0.2292 -0.3071 +39501TIP3 H130110 3.346 0.036 0.929 -0.2868 0.8523 1.3206 +39501TIP3 H230111 3.367 0.138 0.820 -2.0771 0.7528 0.8451 +39502TIP3 OH230112 9.618 8.376 2.151 -0.5453 0.2943 -0.1217 +39502TIP3 H130113 9.643 8.355 2.061 -1.2411 0.1101 -0.2754 +39502TIP3 H230114 9.651 8.302 2.203 -0.0469 0.4543 -0.2042 +39503TIP3 OH230115 8.652 5.455 1.059 0.0551 -0.4875 -0.1651 +39503TIP3 H130116 8.590 5.499 1.000 0.6432 -1.7190 -1.7706 +39503TIP3 H230117 8.596 5.403 1.117 -0.5262 0.6872 0.3800 +39504TIP3 OH230118 9.131 3.319 21.444 -0.1598 -0.1033 -0.2174 +39504TIP3 H130119 9.056 3.377 21.428 -0.4565 0.5242 2.7182 +39504TIP3 H230120 9.136 3.313 21.540 2.8715 -1.0244 -0.3153 +39505TIP3 OH230121 1.954 9.012 2.341 -0.6066 0.0131 -0.1213 +39505TIP3 H130122 1.948 9.003 2.246 -0.1853 1.0149 -0.2622 +39505TIP3 H230123 1.883 9.072 2.364 -0.5695 -0.0511 0.1652 +39506TIP3 OH230124 9.991 3.924 0.924 0.0282 -0.0182 0.8608 +39506TIP3 H130125 9.896 3.926 0.937 0.2035 -1.2514 2.8085 +39506TIP3 H230126 10.020 4.014 0.943 -1.0132 1.3777 -3.2483 +39507TIP3 OH230127 2.625 6.521 19.561 -0.5420 0.0551 -0.4139 +39507TIP3 H130128 2.597 6.599 19.513 0.6153 1.4191 1.0326 +39507TIP3 H230129 2.543 6.480 19.590 -1.2287 -0.2990 -2.6866 +39508TIP3 OH230130 6.175 9.788 1.317 -0.2543 -0.2096 0.0565 +39508TIP3 H130131 6.153 9.845 1.391 -0.3245 2.2488 -1.6996 +39508TIP3 H230132 6.209 9.849 1.251 4.0948 -2.7605 -0.3791 +39509TIP3 OH230133 10.540 2.070 21.613 -0.4526 -0.5473 0.2642 +39509TIP3 H130134 10.494 2.035 21.689 1.4558 -1.9090 0.8759 +39509TIP3 H230135 10.601 2.135 21.649 -0.3830 -0.3152 -0.2563 +39510TIP3 OH230136 11.185 10.964 20.115 0.2544 0.5651 0.6829 +39510TIP3 H130137 11.263 10.951 20.169 0.5216 0.4528 0.2831 +39510TIP3 H230138 11.202 10.911 20.036 0.1638 1.2259 0.2104 +39511TIP3 OH230139 6.299 0.114 20.938 0.0248 -0.0742 0.0690 +39511TIP3 H130140 6.293 0.116 21.034 0.8056 -0.4412 0.1360 +39511TIP3 H230141 6.363 0.182 20.917 -0.9872 0.7998 -0.2865 +39512TIP3 OH230142 0.196 6.399 20.316 -0.3290 0.1046 -0.6699 +39512TIP3 H130143 0.112 6.355 20.330 -0.4466 0.2474 -0.9288 +39512TIP3 H230144 0.255 6.359 20.381 -0.1454 -1.2114 -1.6013 +39513TIP3 OH230145 8.775 4.103 4.533 -0.1928 0.2332 0.3276 +39513TIP3 H130146 8.769 4.029 4.594 0.2391 0.2503 0.3947 +39513TIP3 H230147 8.813 4.065 4.453 -0.5445 0.2566 0.1486 +39514TIP3 OH230148 8.305 6.664 0.137 -0.2440 0.2246 0.0489 +39514TIP3 H130149 8.236 6.616 0.185 -0.7101 -0.1149 -0.9303 +39514TIP3 H230150 8.284 6.756 0.151 -1.4887 0.1332 -1.0184 +39515TIP3 OH230151 6.868 9.873 2.810 -0.5879 -0.2074 -0.0311 +39515TIP3 H130152 6.831 9.786 2.822 -1.1234 0.1763 1.4084 +39515TIP3 H230153 6.930 9.883 2.882 -0.6606 0.6513 -0.0739 +39516TIP3 OH230154 9.135 11.391 22.298 -0.3907 -0.8119 0.0872 +39516TIP3 H130155 9.157 11.415 22.388 -2.3245 0.6758 0.2253 +39516TIP3 H230156 9.151 11.297 22.294 -0.7752 -1.0158 2.1656 +39517TIP3 OH230157 6.820 0.045 20.300 0.0273 0.1845 0.3827 +39517TIP3 H130158 6.796 0.137 20.311 -1.4255 0.0995 -1.5269 +39517TIP3 H230159 6.737 -0.001 20.289 0.7322 -1.3642 1.1336 +39518TIP3 OH230160 7.670 0.168 22.451 0.6345 0.1580 -0.1151 +39518TIP3 H130161 7.676 0.150 22.357 2.3823 -0.1553 0.0208 +39518TIP3 H230162 7.635 0.257 22.457 -0.5522 -0.2234 -1.0155 +39519TIP3 OH230163 7.450 6.162 0.154 -0.0985 0.2895 0.2552 +39519TIP3 H130164 7.430 6.198 0.067 1.4315 -0.5592 -0.4845 +39519TIP3 H230165 7.383 6.096 0.169 -0.1754 0.2065 -0.4273 +39520TIP3 OH230166 9.468 6.396 21.810 -0.4538 -0.1710 -0.0770 +39520TIP3 H130167 9.512 6.479 21.830 -0.0402 -0.0247 -1.4748 +39520TIP3 H230168 9.529 6.329 21.838 -1.0478 -0.0346 1.6270 +39521TIP3 OH230169 9.416 10.711 1.371 0.3715 -0.2011 0.6430 +39521TIP3 H130170 9.425 10.622 1.337 2.2767 0.0566 0.3632 +39521TIP3 H230171 9.506 10.741 1.384 -0.2170 0.5551 3.7261 +39522TIP3 OH230172 1.776 2.425 20.655 0.1250 0.4798 -0.4789 +39522TIP3 H130173 1.755 2.478 20.732 -1.6247 2.0292 -1.9007 +39522TIP3 H230174 1.849 2.471 20.614 -0.8589 1.3971 -1.2697 +39523TIP3 OH230175 2.599 2.059 20.758 -0.4967 -0.0501 0.7114 +39523TIP3 H130176 2.625 2.125 20.695 -1.6397 0.6778 0.9634 +39523TIP3 H230177 2.679 2.037 20.806 -0.2584 1.8303 1.2267 +39524TIP3 OH230178 10.229 7.908 1.874 0.4255 -0.0374 -0.9189 +39524TIP3 H130179 10.322 7.902 1.893 0.0350 -0.1653 1.2282 +39524TIP3 H230180 10.197 7.978 1.931 -1.1383 -1.4450 0.0611 +39525TIP3 OH230181 3.058 3.911 21.745 0.2146 -0.3484 0.3103 +39525TIP3 H130182 3.092 3.991 21.706 1.7859 0.7854 3.5906 +39525TIP3 H230183 3.134 3.852 21.749 -0.4936 -1.3535 -0.4380 +39526TIP3 OH230184 8.734 9.986 22.204 0.3731 -0.1254 0.3221 +39526TIP3 H130185 8.825 9.965 22.225 0.5363 0.6706 0.4655 +39526TIP3 H230186 8.740 10.052 22.135 -0.0696 0.5838 0.9455 +39527TIP3 OH230187 0.571 4.937 0.136 0.0783 0.1552 -0.7031 +39527TIP3 H130188 0.498 4.879 0.158 0.8155 -0.1074 1.2414 +39527TIP3 H230189 0.648 4.881 0.138 0.7858 1.1013 1.0504 +39528TIP3 OH230190 3.270 6.233 2.456 -0.4065 -0.3328 0.5474 +39528TIP3 H130191 3.347 6.191 2.417 0.4634 1.9234 -0.3617 +39528TIP3 H230192 3.300 6.261 2.543 -0.5019 -0.2555 0.5551 +39529TIP3 OH230193 6.546 1.457 3.072 -0.6657 -0.3760 -0.3594 +39529TIP3 H130194 6.465 1.507 3.071 0.2665 1.2085 -0.0665 +39529TIP3 H230195 6.574 1.458 3.164 0.7560 0.9558 -0.7671 +39530TIP3 OH230196 4.255 8.262 4.056 -0.5503 -0.5081 1.2239 +39530TIP3 H130197 4.162 8.264 4.076 -0.6510 -1.5096 0.9105 +39530TIP3 H230198 4.294 8.215 4.130 -0.0756 1.1476 2.0795 +39531TIP3 OH230199 9.690 9.379 0.659 -0.2057 -0.1254 0.0705 +39531TIP3 H130200 9.752 9.310 0.634 -0.4566 -0.4474 0.3354 +39531TIP3 H230201 9.604 9.343 0.635 -0.4335 -0.3456 1.1888 +39532TIP3 OH230202 8.785 7.184 1.044 -0.2149 0.1789 -0.2731 +39532TIP3 H130203 8.764 7.096 1.077 -1.3417 0.2749 -0.6730 +39532TIP3 H230204 8.700 7.228 1.041 0.5423 1.9766 1.8394 +39533TIP3 OH230205 9.238 8.194 23.225 -0.2496 -0.1657 -0.0884 +39533TIP3 H130206 9.270 8.281 23.201 -0.0904 -0.1120 0.3047 +39533TIP3 H230207 9.292 8.169 23.301 -0.5730 -0.4302 0.0570 +39534TIP3 OH230208 11.340 1.566 0.564 0.2190 -0.0596 -0.2170 +39534TIP3 H130209 11.276 1.512 0.610 -1.1022 0.6506 -1.1667 +39534TIP3 H230210 11.405 1.587 0.631 -0.4379 -0.9378 0.7366 +39535TIP3 OH230211 8.289 7.843 22.366 0.3603 -0.0118 -0.1647 +39535TIP3 H130212 8.374 7.883 22.351 0.9348 -0.8647 0.6241 +39535TIP3 H230213 8.236 7.912 22.405 0.1485 0.9961 -2.1388 +39536TIP3 OH230214 0.790 4.265 22.734 -0.4346 -0.1214 -0.2749 +39536TIP3 H130215 0.776 4.199 22.666 -1.6366 -0.9682 0.7267 +39536TIP3 H230216 0.749 4.344 22.700 0.3334 -0.0890 -1.1675 +39537TIP3 OH230217 9.251 7.969 1.781 -0.5520 -0.8997 0.0988 +39537TIP3 H130218 9.293 7.898 1.734 -0.8523 -0.1761 -1.3012 +39537TIP3 H230219 9.157 7.950 1.775 -0.5832 -0.9243 0.6135 +39538TIP3 OH230220 0.841 6.061 19.731 0.0318 -0.1598 -0.4178 +39538TIP3 H130221 0.760 6.112 19.727 0.2125 0.1375 -0.3282 +39538TIP3 H230222 0.829 6.004 19.807 -0.2998 -0.4730 -0.7020 +39539TIP3 OH230223 3.928 10.723 1.356 -0.0696 -0.3780 0.2528 +39539TIP3 H130224 3.863 10.770 1.303 -1.2439 -1.9154 0.2540 +39539TIP3 H230225 3.954 10.785 1.424 -2.8839 -0.2534 1.3292 +39540TIP3 OH230226 7.261 0.840 3.017 -0.1729 -0.2519 -0.1405 +39540TIP3 H130227 7.202 0.907 2.983 0.7829 0.6100 -0.1526 +39540TIP3 H230228 7.255 0.848 3.112 0.6947 0.5729 -0.1337 +39541TIP3 OH230229 7.242 7.953 2.029 0.2496 0.1880 -0.5014 +39541TIP3 H130230 7.337 7.961 2.024 0.2554 1.0541 0.6185 +39541TIP3 H230231 7.212 7.978 1.941 0.9164 2.7051 -0.0804 +39542TIP3 OH230232 4.785 11.058 0.059 0.5200 0.1146 -0.2759 +39542TIP3 H130233 4.742 11.080 -0.023 -0.3340 0.0147 0.1358 +39542TIP3 H230234 4.879 11.063 0.039 0.3821 -2.1319 -1.8744 +39543TIP3 OH230235 1.740 7.488 20.416 -0.3794 -0.3702 0.1082 +39543TIP3 H130236 1.791 7.556 20.373 -0.6921 0.6134 1.2514 +39543TIP3 H230237 1.653 7.495 20.378 -0.4701 0.0294 0.3861 +39544TIP3 OH230238 9.180 9.227 21.195 -0.3389 1.0969 -0.1981 +39544TIP3 H130239 9.258 9.276 21.167 0.0470 -0.8503 -2.9421 +39544TIP3 H230240 9.147 9.276 21.270 1.5439 3.9668 -1.0740 +39545TIP3 OH230241 7.126 4.414 20.325 -0.3790 -0.1597 0.3157 +39545TIP3 H130242 7.149 4.346 20.261 -0.7046 -0.7516 0.8097 +39545TIP3 H230243 7.079 4.480 20.274 -0.9916 -0.8150 0.0049 +39546TIP3 OH230244 10.608 7.035 4.368 0.2901 -0.6700 0.2454 +39546TIP3 H130245 10.533 7.076 4.412 -0.4018 -0.8077 -0.7754 +39546TIP3 H230246 10.607 6.945 4.399 -0.9253 -1.0911 -0.9329 +39547TIP3 OH230247 11.113 3.072 1.551 0.6136 -0.2559 -0.1386 +39547TIP3 H130248 11.183 3.080 1.616 -0.4564 2.2310 0.8224 +39547TIP3 H230249 11.032 3.076 1.602 -0.2692 2.6550 -1.5926 +39548TIP3 OH230250 7.945 6.591 22.096 0.1662 0.3009 -0.1283 +39548TIP3 H130251 7.886 6.530 22.140 1.1709 0.3761 1.3714 +39548TIP3 H230252 7.959 6.661 22.160 -1.2343 2.3500 -1.8999 +39549TIP3 OH230253 4.450 1.320 22.323 0.2229 0.4075 0.1361 +39549TIP3 H130254 4.511 1.393 22.310 -1.6788 1.6279 -3.1761 +39549TIP3 H230255 4.374 1.360 22.364 -0.4566 0.1114 -0.8098 +39550TIP3 OH230256 7.460 3.289 21.965 -0.2570 0.0940 -0.7101 +39550TIP3 H130257 7.470 3.199 21.998 -0.2735 0.4120 0.1852 +39550TIP3 H230258 7.429 3.278 21.875 -0.3178 -0.7990 -0.5925 +39551TIP3 OH230259 10.234 6.855 2.988 0.9601 0.3059 0.4689 +39551TIP3 H130260 10.175 6.782 2.968 3.4118 -1.2130 -1.8450 +39551TIP3 H230261 10.303 6.816 3.041 1.6092 1.2681 0.3498 +39552TIP3 OH230262 11.474 10.420 1.831 0.5588 0.0115 0.0674 +39552TIP3 H130263 11.525 10.420 1.911 0.6450 -1.6417 0.0568 +39552TIP3 H230264 11.524 10.475 1.770 1.3329 -0.0406 0.6448 +39553TIP3 OH230265 8.632 3.044 22.863 0.3188 -0.0204 -0.6047 +39553TIP3 H130266 8.646 3.134 22.834 1.1056 0.4859 1.1568 +39553TIP3 H230267 8.601 2.998 22.786 -1.6300 2.0928 -1.1958 +39554TIP3 OH230268 5.551 2.195 1.674 -1.1099 -0.0426 0.0288 +39554TIP3 H130269 5.618 2.137 1.639 -0.4340 -0.3567 1.7570 +39554TIP3 H230270 5.597 2.251 1.736 -1.6902 2.5429 -1.6965 +39555TIP3 OH230271 11.408 4.787 19.592 0.2929 -0.3682 0.8737 +39555TIP3 H130272 11.373 4.872 19.615 -0.2959 0.1414 -1.6469 +39555TIP3 H230273 11.376 4.770 19.503 -0.0243 -3.4459 1.4502 +39556TIP3 OH230274 11.596 2.584 3.199 0.1621 0.8146 0.1531 +39556TIP3 H130275 11.659 2.656 3.188 -0.7899 1.8128 0.9264 +39556TIP3 H230276 11.585 2.577 3.294 1.5329 -1.5594 0.2002 +39557TIP3 OH230277 6.103 10.042 22.531 -0.6066 -0.0534 -0.9583 +39557TIP3 H130278 6.186 10.075 22.495 -1.2166 0.9143 -1.4893 +39557TIP3 H230279 6.129 9.965 22.582 0.4807 -0.5339 -2.1646 +39558TIP3 OH230280 7.064 4.624 0.180 0.0539 -0.0905 -0.4910 +39558TIP3 H130281 6.980 4.580 0.166 -1.2640 1.9369 0.5236 +39558TIP3 H230282 7.116 4.560 0.229 -2.0363 -0.3773 1.5625 +39559TIP3 OH230283 8.162 3.806 1.358 0.0439 -1.0494 -0.7775 +39559TIP3 H130284 8.165 3.872 1.289 -0.8874 -1.7624 -1.5245 +39559TIP3 H230285 8.093 3.837 1.417 1.0234 -0.2990 0.0078 +39560TIP3 OH230286 0.270 10.945 20.605 -0.2040 0.1841 0.6925 +39560TIP3 H130287 0.305 10.977 20.522 0.8090 0.2652 1.1384 +39560TIP3 H230288 0.193 10.893 20.580 -0.1091 0.4826 -0.2645 +39561TIP3 OH230289 6.052 9.308 2.281 -0.1770 -0.1747 -0.6351 +39561TIP3 H130290 6.095 9.224 2.298 -0.0393 -0.0747 -0.4875 +39561TIP3 H230291 6.098 9.344 2.206 0.3830 0.2010 -0.1129 +39562TIP3 OH230292 9.277 7.218 3.209 -0.1743 -0.3387 0.1006 +39562TIP3 H130293 9.277 7.143 3.269 -0.9990 -0.3317 0.1212 +39562TIP3 H230294 9.330 7.189 3.135 -2.4780 -1.9434 -1.0820 +39563TIP3 OH230295 7.559 9.773 0.530 0.0749 0.5098 0.0485 +39563TIP3 H130296 7.603 9.699 0.571 -0.3313 0.5516 0.5727 +39563TIP3 H230297 7.596 9.850 0.572 -0.9837 0.5222 1.0091 +39564TIP3 OH230298 5.244 10.226 2.118 1.0977 0.3778 -0.3922 +39564TIP3 H130299 5.244 10.320 2.101 -1.0357 0.6253 0.6221 +39564TIP3 H230300 5.310 10.190 2.059 2.1094 2.5229 -0.6452 +39565TIP3 OH230301 11.265 5.236 23.342 -0.4012 -0.5789 -0.2334 +39565TIP3 H130302 11.265 5.251 23.437 0.7700 -0.0425 -0.3032 +39565TIP3 H230303 11.307 5.314 23.306 -1.0230 -0.6890 -1.2215 +39566TIP3 OH230304 11.403 1.399 0.344 -0.3288 -0.4872 -0.2149 +39566TIP3 H130305 11.427 1.404 0.251 -1.6006 -0.0496 -0.5346 +39566TIP3 H230306 11.449 1.473 0.384 -1.4818 0.6400 -0.9078 +39567TIP3 OH230307 5.623 10.213 0.888 -0.1903 0.5660 -0.0376 +39567TIP3 H130308 5.658 10.289 0.842 1.8484 0.8627 1.8929 +39567TIP3 H230309 5.531 10.210 0.861 0.1786 2.4602 -1.7624 +39568TIP3 OH230310 7.971 8.697 20.321 -0.6547 -0.3336 -0.4575 +39568TIP3 H130311 7.931 8.641 20.387 0.1415 0.0462 0.3601 +39568TIP3 H230312 7.902 8.758 20.296 -1.2644 -1.1202 -0.7243 +39569TIP3 OH230313 7.023 10.306 1.372 0.2751 0.1171 0.4218 +39569TIP3 H130314 7.031 10.299 1.467 1.5225 1.0440 0.4009 +39569TIP3 H230315 7.051 10.221 1.339 -0.1645 -0.2101 0.8713 +39570TIP3 OH230316 4.115 1.270 1.866 -0.3855 0.0158 -0.3905 +39570TIP3 H130317 4.114 1.321 1.947 0.5844 0.6642 -0.7670 +39570TIP3 H230318 4.062 1.321 1.805 1.9063 1.4826 -1.2623 +39571TIP3 OH230319 6.175 1.562 1.723 -0.0767 0.1576 -0.3732 +39571TIP3 H130320 6.209 1.576 1.635 0.3557 0.2010 -0.2043 +39571TIP3 H230321 6.251 1.575 1.780 0.0292 -1.4244 -0.1022 +39572TIP3 OH230322 3.113 8.304 19.287 -0.2211 0.4666 0.4779 +39572TIP3 H130323 3.118 8.352 19.204 0.0750 1.6998 1.1698 +39572TIP3 H230324 3.199 8.317 19.327 0.0111 -1.0302 0.5179 +39573TIP3 OH230325 0.726 3.486 0.251 -0.1875 -0.5595 -0.3363 +39573TIP3 H130326 0.666 3.527 0.313 0.9889 -0.6891 0.9079 +39573TIP3 H230327 0.744 3.399 0.288 0.1393 -0.8368 -1.1183 +39574TIP3 OH230328 5.594 8.357 2.229 -0.0911 0.4191 0.6670 +39574TIP3 H130329 5.583 8.273 2.184 0.0839 0.0730 1.2640 +39574TIP3 H230330 5.625 8.334 2.316 -0.3478 1.0901 0.9441 +39575TIP3 OH230331 7.729 4.619 1.670 0.0579 0.4399 -0.1573 +39575TIP3 H130332 7.791 4.546 1.664 -1.2668 -0.7185 -0.3905 +39575TIP3 H230333 7.784 4.697 1.666 1.5043 -0.5327 -0.2732 +39576TIP3 OH230334 4.589 5.449 4.161 -0.2176 -0.1509 -0.3518 +39576TIP3 H130335 4.676 5.426 4.130 -0.2327 -1.3809 0.4324 +39576TIP3 H230336 4.530 5.407 4.098 -0.2595 1.0411 -1.1278 +39577TIP3 OH230337 10.679 5.234 22.269 0.3884 -0.1088 0.2229 +39577TIP3 H130338 10.696 5.263 22.180 -0.5764 -1.5970 -0.4738 +39577TIP3 H230339 10.651 5.314 22.315 -0.0465 0.4970 -1.0487 +39578TIP3 OH230340 6.321 2.388 -0.001 -0.7993 0.3303 -0.4360 +39578TIP3 H130341 6.318 2.484 -0.002 -1.1120 0.3598 1.1332 +39578TIP3 H230342 6.279 2.363 0.081 0.8924 -1.0813 0.0784 +39579TIP3 OH230343 2.330 4.980 23.555 0.0356 -0.3724 -0.1608 +39579TIP3 H130344 2.324 4.888 23.531 2.1957 -1.3255 2.4693 +39579TIP3 H230345 2.243 5.001 23.589 -0.8165 -1.0463 -1.8044 +39580TIP3 OH230346 3.877 3.156 0.694 -0.1504 -0.1418 0.4671 +39580TIP3 H130347 3.909 3.245 0.682 -0.1504 -0.0801 0.8999 +39580TIP3 H230348 3.782 3.162 0.685 -0.0768 -0.2612 -0.4448 +39581TIP3 OH230349 5.586 4.519 23.388 -0.1021 0.0801 -0.0539 +39581TIP3 H130350 5.547 4.479 23.310 0.3902 -1.6059 0.5134 +39581TIP3 H230351 5.679 4.498 23.381 0.1448 0.9956 0.3706 +39582TIP3 OH230352 4.859 1.202 22.498 -0.0209 0.2781 -0.0212 +39582TIP3 H130353 4.830 1.239 22.414 -1.9307 0.0034 0.4859 +39582TIP3 H230354 4.783 1.208 22.555 0.9029 -0.5887 1.3628 +39583TIP3 OH230355 8.923 2.373 0.388 0.0874 -0.1135 -0.2146 +39583TIP3 H130356 9.000 2.342 0.339 -0.3177 -2.8995 0.7460 +39583TIP3 H230357 8.857 2.387 0.320 1.0968 1.3921 -0.9548 +39584TIP3 OH230358 2.358 6.358 0.216 0.6073 -0.1168 -0.2198 +39584TIP3 H130359 2.425 6.359 0.284 -0.1071 -0.7689 0.5185 +39584TIP3 H230360 2.327 6.267 0.215 0.8300 -0.1872 -1.6478 +39585TIP3 OH230361 1.585 11.258 4.451 0.9080 0.3222 0.0257 +39585TIP3 H130362 1.527 11.183 4.464 1.2062 0.2919 1.3089 +39585TIP3 H230363 1.613 11.251 4.359 -0.9849 0.2709 -0.5964 +39586TIP3 OH230364 4.834 9.950 2.378 -0.2882 -0.3607 0.0142 +39586TIP3 H130365 4.777 10.008 2.430 -0.6329 -0.5847 -0.1106 +39586TIP3 H230366 4.855 10.001 2.300 0.3955 0.0552 0.4614 +39587TIP3 OH230367 9.081 10.238 9.552 0.3959 -0.7319 -0.4323 +39587TIP3 H130368 9.092 10.199 9.466 -0.2284 0.0252 -0.8626 +39587TIP3 H230369 8.994 10.278 9.550 0.9037 0.4292 0.0899 +39588TIP3 OH230370 2.941 7.992 20.171 -0.5569 -0.0678 -0.6930 +39588TIP3 H130371 2.926 7.972 20.264 0.0772 -0.4409 -0.6606 +39588TIP3 H230372 2.990 7.916 20.139 -1.4439 -0.3042 -1.5318 +39589TIP3 OH230373 3.713 8.694 0.549 -0.2872 -0.2151 0.2124 +39589TIP3 H130374 3.787 8.749 0.525 0.6444 -2.1880 -1.8531 +39589TIP3 H230375 3.752 8.620 0.596 -0.7288 -1.6293 -1.4876 +39590TIP3 OH230376 4.611 11.267 23.153 0.0004 -0.2065 -0.0344 +39590TIP3 H130377 4.599 11.353 23.112 -0.6268 -0.0107 0.5345 +39590TIP3 H230378 4.608 11.285 23.247 2.7506 -0.4540 0.1848 +39591TIP3 OH230379 4.538 9.406 20.869 -0.2436 -0.1124 0.0702 +39591TIP3 H130380 4.606 9.406 20.802 0.5024 0.6069 0.7917 +39591TIP3 H230381 4.560 9.332 20.926 -1.3229 -1.2085 -0.8764 +39592TIP3 OH230382 0.602 8.791 1.091 -0.2076 0.3600 0.3498 +39592TIP3 H130383 0.525 8.817 1.142 -0.8134 -0.6654 0.0056 +39592TIP3 H230384 0.594 8.840 1.009 -1.3274 -0.7949 -0.2875 +39593TIP3 OH230385 10.720 11.225 21.981 0.4701 -0.3354 -0.3084 +39593TIP3 H130386 10.806 11.191 22.007 0.0610 -0.4404 0.9723 +39593TIP3 H230387 10.684 11.261 22.061 0.1828 1.6389 -1.2803 +39594TIP3 OH230388 6.397 4.519 22.455 -0.0892 -0.0916 0.9154 +39594TIP3 H130389 6.399 4.608 22.420 -1.3373 0.9807 3.3429 +39594TIP3 H230390 6.461 4.471 22.403 -1.2539 1.5103 -2.2240 +39595TIP3 OH230391 4.660 0.132 1.638 0.1425 0.2561 0.4152 +39595TIP3 H130392 4.731 0.195 1.646 -0.0957 0.5332 0.3438 +39595TIP3 H230393 4.681 0.064 1.702 1.9076 -1.0512 -1.4456 +39596TIP3 OH230394 11.345 0.743 21.197 -0.1282 0.1566 0.3455 +39596TIP3 H130395 11.266 0.699 21.166 0.4657 -0.5583 -0.1739 +39596TIP3 H230396 11.346 0.727 21.292 -0.6566 0.2630 0.3727 +39597TIP3 OH230397 1.639 5.243 21.879 -0.0592 -0.4998 -0.3547 +39597TIP3 H130398 1.629 5.221 21.971 -0.4944 0.5849 -0.1289 +39597TIP3 H230399 1.623 5.338 21.875 -1.3293 -0.7444 -1.7338 +39598TIP3 OH230400 5.800 4.094 4.555 -0.1647 0.7101 0.2226 +39598TIP3 H130401 5.799 4.012 4.604 -1.5951 0.8605 0.5132 +39598TIP3 H230402 5.892 4.118 4.548 0.4821 -1.8445 -1.4654 +39599TIP3 OH230403 0.332 6.540 2.999 -0.0680 0.0604 0.3425 +39599TIP3 H130404 0.242 6.550 3.028 -0.3097 -0.4675 -0.2110 +39599TIP3 H230405 0.374 6.491 3.070 -0.0738 0.7681 0.8450 +39600TIP3 OH230406 11.124 10.951 1.663 0.3935 -0.2861 -0.2976 +39600TIP3 H130407 11.153 10.880 1.606 -0.1091 0.3400 -1.3624 +39600TIP3 H230408 11.202 10.973 1.715 0.1074 -2.7641 1.3398 +39601TIP3 OH230409 11.558 2.638 1.713 -0.2635 0.1037 -0.2315 +39601TIP3 H130410 11.644 2.616 1.747 -0.5703 -0.1141 0.4100 +39601TIP3 H230411 11.505 2.560 1.727 -0.8626 0.6059 0.4026 +39602TIP3 OH230412 3.483 4.665 0.768 -0.5330 0.1910 0.0497 +39602TIP3 H130413 3.449 4.635 0.684 -0.7477 -1.9283 0.8185 +39602TIP3 H230414 3.551 4.728 0.746 -1.7069 0.9475 -1.6333 +39603TIP3 OH230415 1.037 1.050 1.311 0.0757 0.4032 -0.4183 +39603TIP3 H130416 1.109 1.105 1.343 1.3892 -1.4633 -0.0427 +39603TIP3 H230417 0.967 1.064 1.374 1.4818 -0.6710 1.4935 +39604TIP3 OH230418 9.708 4.203 2.697 -0.3144 0.0123 -0.0453 +39604TIP3 H130419 9.636 4.252 2.737 1.7459 3.1706 0.1237 +39604TIP3 H230420 9.678 4.183 2.609 -1.2440 1.6911 -0.1471 +39605TIP3 OH230421 9.540 7.956 21.317 -0.3129 -0.4171 0.1048 +39605TIP3 H130422 9.566 7.867 21.294 0.6418 -0.1483 0.0912 +39605TIP3 H230423 9.449 7.948 21.347 0.7254 -1.9701 3.2702 +39606TIP3 OH230424 7.695 0.721 0.907 0.0278 0.0698 0.5967 +39606TIP3 H130425 7.614 0.674 0.886 0.9657 -2.4425 2.2123 +39606TIP3 H230426 7.744 0.721 0.824 -0.9625 0.3088 -0.0147 +39607TIP3 OH230427 11.014 7.202 0.323 -0.5010 0.1989 -0.1520 +39607TIP3 H130428 10.955 7.240 0.257 -0.2447 0.0704 -0.4622 +39607TIP3 H230429 11.095 7.253 0.314 0.4567 -1.4768 -1.7715 +39608TIP3 OH230430 10.671 0.204 21.220 -0.5422 0.0420 0.2845 +39608TIP3 H130431 10.766 0.200 21.232 -0.4519 -1.3721 -0.6717 +39608TIP3 H230432 10.647 0.291 21.253 1.0899 0.4838 0.4253 +39609TIP3 OH230433 10.609 9.085 23.064 -0.4551 0.3353 0.0120 +39609TIP3 H130434 10.539 9.079 23.129 0.1745 0.2554 0.7011 +39609TIP3 H230435 10.687 9.053 23.110 -0.0155 0.1665 -0.8206 +39610TIP3 OH230436 4.326 2.436 2.407 0.1370 -0.3028 -0.4867 +39610TIP3 H130437 4.314 2.523 2.446 -0.2381 -0.6736 0.2441 +39610TIP3 H230438 4.238 2.398 2.406 0.3052 -0.6895 -0.7736 +39611TIP3 OH230439 4.096 6.888 21.115 -0.1254 -0.0342 0.2095 +39611TIP3 H130440 4.013 6.850 21.086 0.3685 0.0622 -1.4663 +39611TIP3 H230441 4.131 6.931 21.036 1.8262 -0.6681 0.6742 +39612TIP3 OH230442 6.078 10.880 0.855 1.0846 0.6038 -0.4427 +39612TIP3 H130443 6.078 10.975 0.843 2.5848 0.5844 -0.8971 +39612TIP3 H230444 6.120 10.846 0.776 -1.2911 -0.6343 -1.2610 +39613TIP3 OH230445 2.206 7.764 19.379 -0.1313 0.3748 -0.0338 +39613TIP3 H130446 2.220 7.788 19.288 0.5389 -0.0278 -0.0416 +39613TIP3 H230447 2.152 7.684 19.375 3.4230 -2.2514 -0.2890 +39614TIP3 OH230448 10.096 7.008 23.432 -0.5574 0.0086 -0.2287 +39614TIP3 H130449 10.050 7.021 23.515 0.2742 -1.8197 0.5671 +39614TIP3 H230450 10.178 7.056 23.442 -1.3904 1.6498 -0.8999 +39615TIP3 OH230451 3.074 0.717 22.885 -0.5380 0.4696 0.4434 +39615TIP3 H130452 3.068 0.735 22.979 1.8369 0.4063 0.6593 +39615TIP3 H230453 3.121 0.634 22.880 2.4437 2.1021 -0.7904 +39616TIP3 OH230454 11.255 5.485 0.574 -0.1035 -0.3638 0.1374 +39616TIP3 H130455 11.198 5.545 0.621 0.0949 0.4497 -0.6440 +39616TIP3 H230456 11.334 5.536 0.556 -0.9562 0.0774 -2.9028 +39617TIP3 OH230457 9.016 3.701 22.530 0.3430 -0.2365 -0.0832 +39617TIP3 H130458 8.936 3.672 22.487 0.0950 -0.1302 0.3035 +39617TIP3 H230459 9.047 3.774 22.475 0.2011 -0.3049 -0.2569 +39618TIP3 OH230460 7.862 3.893 0.733 -0.0642 -0.5410 0.2640 +39618TIP3 H130461 7.801 3.909 0.661 -1.4980 -1.9864 1.0943 +39618TIP3 H230462 7.870 3.977 0.778 -1.6430 -0.3708 0.2657 +39619TIP3 OH230463 0.287 6.265 0.472 0.8918 0.0438 0.0551 +39619TIP3 H130464 0.348 6.213 0.420 0.7127 0.3094 -0.4278 +39619TIP3 H230465 0.334 6.347 0.489 0.7788 0.1338 -0.0697 +39620TIP3 OH230466 3.994 5.008 1.248 0.2781 0.1744 0.2218 +39620TIP3 H130467 4.049 5.020 1.326 -0.8231 0.8108 0.9202 +39620TIP3 H230468 3.915 5.058 1.266 -0.0547 0.2399 -1.2710 +39621TIP3 OH230469 10.940 1.105 21.773 0.6561 -0.3572 -0.1736 +39621TIP3 H130470 10.845 1.101 21.769 0.6639 -0.8353 0.0509 +39621TIP3 H230471 10.968 1.111 21.682 0.3293 2.2780 -0.1817 +39622TIP3 OH230472 4.695 5.355 19.683 -0.2974 -0.5819 -0.0930 +39622TIP3 H130473 4.609 5.334 19.719 -0.9183 1.9391 0.0536 +39622TIP3 H230474 4.682 5.349 19.588 -0.8415 0.3585 -0.0969 +39623TIP3 OH230475 0.506 9.625 1.721 -0.0825 -0.1553 0.1085 +39623TIP3 H130476 0.425 9.604 1.767 -0.5062 0.9786 -0.0881 +39623TIP3 H230477 0.502 9.574 1.640 0.4643 -1.8242 1.0983 +39624TIP3 OH230478 3.390 2.630 1.606 0.0181 -0.6169 -0.1191 +39624TIP3 H130479 3.428 2.659 1.523 -0.1674 -2.4341 -0.8918 +39624TIP3 H230480 3.319 2.571 1.580 -0.2025 -1.0291 1.3365 +39625TIP3 OH230481 7.115 10.649 22.788 0.1128 0.3118 -0.1672 +39625TIP3 H130482 7.023 10.675 22.782 0.2550 1.1819 0.9688 +39625TIP3 H230483 7.147 10.652 22.698 -1.4821 -2.0624 -0.8971 +39626TIP3 OH230484 10.498 7.320 0.051 -0.5304 -0.2594 0.2463 +39626TIP3 H130485 10.542 7.381 0.109 -0.1738 1.6093 -1.8432 +39626TIP3 H230486 10.556 7.244 0.048 0.3899 0.3998 0.8427 +39627TIP3 OH230487 7.045 7.509 20.312 -0.4242 -0.3305 0.5081 +39627TIP3 H130488 6.962 7.463 20.296 0.3468 -1.0886 -1.6623 +39627TIP3 H230489 7.024 7.601 20.296 -1.2848 -0.2475 1.9495 +39628TIP3 OH230490 3.590 3.048 0.644 0.1309 -0.8768 0.1182 +39628TIP3 H130491 3.643 2.993 0.701 1.7192 -1.7111 -2.0628 +39628TIP3 H230492 3.584 2.999 0.562 -2.1502 0.2361 -0.4580 +39629TIP3 OH230493 9.091 8.855 20.457 -0.0434 -0.4507 -0.0919 +39629TIP3 H130494 9.156 8.808 20.509 0.4354 -1.9133 -1.8813 +39629TIP3 H230495 9.019 8.793 20.446 -0.6633 0.2630 -0.1709 +39630TIP3 OH230496 2.880 2.780 1.976 0.0428 0.0190 0.0158 +39630TIP3 H130497 2.817 2.832 2.025 -0.4289 -0.1811 -0.3743 +39630TIP3 H230498 2.962 2.830 1.982 0.6062 -1.0405 2.8187 +39631TIP3 OH230499 3.327 11.643 21.503 0.3135 -0.3994 -0.1967 +39631TIP3 H130500 3.275 11.568 21.531 0.8339 -0.1464 1.5968 +39631TIP3 H230501 3.411 11.632 21.548 0.4950 1.1024 -0.1285 +39632TIP3 OH230502 3.136 10.425 0.602 0.6141 0.2096 -0.1236 +39632TIP3 H130503 3.183 10.360 0.550 -2.9032 -1.1822 -1.9002 +39632TIP3 H230504 3.084 10.474 0.538 -1.3879 0.6885 1.7472 +39633TIP3 OH230505 10.703 7.596 1.792 -0.0317 0.4922 0.3377 +39633TIP3 H130506 10.608 7.603 1.781 -0.2417 -3.5185 -2.3950 +39633TIP3 H230507 10.714 7.542 1.871 -0.2830 -1.3643 -0.8261 +39634TIP3 OH230508 11.145 6.247 20.374 -0.2327 -0.0271 -0.1525 +39634TIP3 H130509 11.210 6.296 20.424 0.4726 -0.9123 -0.1750 +39634TIP3 H230510 11.072 6.234 20.434 0.2598 -0.3571 0.3867 +39635TIP3 OH230511 10.684 6.379 19.262 -0.2667 0.3314 -0.2325 +39635TIP3 H130512 10.677 6.284 19.267 -1.5493 0.4533 0.5270 +39635TIP3 H230513 10.622 6.412 19.327 -1.6353 1.7062 -2.1278 +39636TIP3 OH230514 6.025 3.669 1.568 0.2300 0.0385 -0.1269 +39636TIP3 H130515 5.957 3.712 1.515 0.2659 -1.7739 -1.7355 +39636TIP3 H230516 6.105 3.681 1.517 0.9192 0.9700 1.1005 +39637TIP3 OH230517 6.840 11.305 21.716 -0.4476 0.7551 -0.3698 +39637TIP3 H130518 6.821 11.370 21.785 1.4142 0.1976 0.7271 +39637TIP3 H230519 6.772 11.238 21.728 0.3294 0.2253 1.5669 +39638TIP3 OH230520 10.806 6.323 0.169 -0.0080 -0.2071 -0.4181 +39638TIP3 H130521 10.777 6.409 0.138 -0.0667 0.1205 0.5220 +39638TIP3 H230522 10.853 6.286 0.094 -1.1391 0.0679 -1.2993 +39639TIP3 OH230523 1.498 1.748 23.057 -0.1802 0.0658 0.0090 +39639TIP3 H130524 1.418 1.727 23.105 -0.6894 2.3502 0.2694 +39639TIP3 H230525 1.569 1.722 23.115 -0.7770 0.9665 1.1646 +39640TIP3 OH230526 1.925 0.560 22.747 -0.3011 0.0042 0.2449 +39640TIP3 H130527 1.853 0.621 22.759 -1.2998 -1.4335 2.0123 +39640TIP3 H230528 1.975 0.566 22.828 0.5225 -0.3802 -0.2185 +39641TIP3 OH230529 7.697 8.461 4.293 0.4138 0.1025 -0.3703 +39641TIP3 H130530 7.744 8.536 4.331 1.2721 -0.9786 0.7916 +39641TIP3 H230531 7.762 8.418 4.238 0.9597 -1.5354 1.4218 +39642TIP3 OH230532 10.696 6.141 3.210 -0.8003 0.0331 -0.0581 +39642TIP3 H130533 10.682 6.059 3.258 -0.0326 0.0347 0.1725 +39642TIP3 H230534 10.657 6.208 3.265 -0.9175 -0.0999 0.0241 +39643TIP3 OH230535 10.182 8.475 1.890 0.2584 -0.2925 0.0369 +39643TIP3 H130536 10.155 8.391 1.927 1.0844 -0.0868 1.1440 +39643TIP3 H230537 10.277 8.467 1.879 0.2123 0.1545 -0.7512 +39644TIP3 OH230538 8.593 2.842 1.169 0.6784 -0.5004 -0.2345 +39644TIP3 H130539 8.574 2.831 1.076 -0.6709 0.3308 -0.0862 +39644TIP3 H230540 8.519 2.892 1.203 1.5421 -0.0867 1.1279 +39645TIP3 OH230541 5.831 5.113 0.062 0.2257 -0.1871 0.8004 +39645TIP3 H130542 5.768 5.047 0.033 0.8388 -0.3611 -0.1867 +39645TIP3 H230543 5.911 5.064 0.081 0.6063 0.2278 0.3061 +39646TIP3 OH230544 1.097 9.791 1.241 0.0079 -0.1626 0.2306 +39646TIP3 H130545 1.164 9.855 1.220 -0.4075 0.2247 0.0733 +39646TIP3 H230546 1.057 9.769 1.157 -0.2102 -0.2281 0.3502 +39647TIP3 OH230547 8.388 9.385 21.264 -0.0188 0.4483 -0.1020 +39647TIP3 H130548 8.347 9.300 21.253 -0.7438 0.8206 -0.3214 +39647TIP3 H230549 8.367 9.433 21.184 -0.0610 1.0167 0.2470 +39648TIP3 OH230550 5.335 3.577 20.238 0.1343 0.4511 -0.3368 +39648TIP3 H130551 5.292 3.510 20.185 2.9711 0.5168 -2.9863 +39648TIP3 H230552 5.263 3.623 20.282 -2.0331 -3.0516 0.1533 +39649TIP3 OH230553 2.052 8.513 21.156 -0.5557 -0.2163 0.1382 +39649TIP3 H130554 2.075 8.515 21.249 -1.3926 -1.1340 0.3763 +39649TIP3 H230555 2.071 8.602 21.125 1.7019 -0.4550 0.6853 +39650TIP3 OH230556 5.266 1.472 3.493 -0.6273 -0.1692 -1.0023 +39650TIP3 H130557 5.346 1.446 3.448 0.6834 -0.1675 1.1639 +39650TIP3 H230558 5.229 1.391 3.528 0.3953 0.1424 0.9577 +39651TIP3 OH230559 4.761 3.210 21.027 -0.7753 -0.5922 -0.5072 +39651TIP3 H130560 4.800 3.153 20.961 0.1771 -0.7212 0.1509 +39651TIP3 H230561 4.751 3.154 21.104 0.2369 0.1334 0.1702 +39652TIP3 OH230562 4.772 1.675 0.716 -0.2125 -0.2534 0.0195 +39652TIP3 H130563 4.721 1.756 0.722 -0.3310 -0.4179 2.0644 +39652TIP3 H230564 4.838 1.693 0.650 -1.3509 0.8678 -0.8568 +39653TIP3 OH230565 1.518 2.905 3.081 -0.1475 -0.0886 0.0494 +39653TIP3 H130566 1.546 2.969 3.147 0.2775 -0.6933 0.4547 +39653TIP3 H230567 1.486 2.830 3.131 -0.5798 -0.2326 -0.4274 +39654TIP3 OH230568 5.709 6.183 3.113 -0.1021 -0.6643 -0.0350 +39654TIP3 H130569 5.707 6.249 3.182 -0.0637 0.0365 -0.6927 +39654TIP3 H230570 5.731 6.231 3.033 -2.2474 -1.0727 -0.9537 +39655TIP3 OH230571 5.721 4.734 21.915 0.5404 -0.2654 -0.6416 +39655TIP3 H130572 5.632 4.762 21.936 -0.3016 -2.7067 -0.6584 +39655TIP3 H230573 5.760 4.713 22.000 1.1741 0.8763 -0.6266 +39656TIP3 OH230574 9.521 2.698 1.964 0.0136 0.2499 0.3014 +39656TIP3 H130575 9.481 2.768 2.016 -0.9985 0.4494 -0.6989 +39656TIP3 H230576 9.534 2.626 2.026 -1.4381 0.3724 0.7850 +39657TIP3 OH230577 10.692 10.562 23.403 0.1004 0.0899 0.5839 +39657TIP3 H130578 10.667 10.587 23.314 1.4601 0.1555 0.2031 +39657TIP3 H230579 10.681 10.641 23.455 -0.1614 0.2024 0.3603 +39658TIP3 OH230580 9.363 7.445 19.490 0.2550 -0.1313 -0.2559 +39658TIP3 H130581 9.361 7.519 19.550 0.8206 -0.6769 0.4467 +39658TIP3 H230582 9.355 7.484 19.403 -0.8160 0.6420 0.1801 +39659TIP3 OH230583 3.151 10.175 22.263 0.2583 0.0630 0.0056 +39659TIP3 H130584 3.105 10.091 22.271 -1.1076 0.7815 -0.0310 +39659TIP3 H230585 3.174 10.181 22.171 -1.4797 0.6279 -0.4275 +39660TIP3 OH230586 9.065 3.634 20.956 -0.2153 -0.1665 -0.1633 +39660TIP3 H130587 9.073 3.632 21.052 0.6490 -0.6989 -0.2345 +39660TIP3 H230588 8.973 3.613 20.939 -0.4305 0.1550 0.5558 +39661TIP3 OH230589 0.668 11.634 19.328 0.5138 -0.1777 -0.2850 +39661TIP3 H130590 0.584 11.657 19.288 1.1372 -0.8351 -2.0622 +39661TIP3 H230591 0.676 11.539 19.317 0.8475 -0.3565 1.2111 +39662TIP3 OH230592 3.561 8.057 20.880 -0.7219 0.1463 0.2887 +39662TIP3 H130593 3.600 8.107 20.952 -0.2349 -1.1467 0.9530 +39662TIP3 H230594 3.508 7.991 20.924 -0.5213 -0.5760 -0.5414 +39663TIP3 OH230595 5.074 10.258 1.319 0.0072 -0.4748 -0.2390 +39663TIP3 H130596 5.110 10.347 1.319 1.2888 -0.8154 3.3074 +39663TIP3 H230597 4.983 10.270 1.345 -0.2038 -0.1482 -1.0885 +39664TIP3 OH230598 8.386 9.683 0.279 -0.1423 -0.5822 0.4860 +39664TIP3 H130599 8.323 9.668 0.349 0.3997 0.6715 1.2704 +39664TIP3 H230600 8.346 9.752 0.225 0.3996 -0.0046 0.8096 +39665TIP3 OH230601 0.898 4.275 2.388 -0.1284 -0.0896 0.1954 +39665TIP3 H130602 0.855 4.358 2.409 2.1155 1.3462 -0.5767 +39665TIP3 H230603 0.876 4.259 2.296 1.4455 1.0291 -0.4245 +39666TIP3 OH230604 3.086 6.988 0.233 -0.1883 -0.2914 0.0308 +39666TIP3 H130605 3.064 7.069 0.188 0.5500 1.0014 1.8931 +39666TIP3 H230606 3.074 6.920 0.167 0.6273 1.4685 -2.0384 +39667TIP3 OH230607 7.904 3.061 3.189 0.1029 -0.1785 0.2582 +39667TIP3 H130608 7.981 3.038 3.138 1.7283 -0.0636 2.5345 +39667TIP3 H230609 7.874 2.979 3.228 -0.9965 -0.2309 -0.6306 +39668TIP3 OH230610 7.106 4.836 1.405 -0.5666 0.0654 1.1580 +39668TIP3 H130611 7.080 4.809 1.493 -1.9616 -1.8127 0.2449 +39668TIP3 H230612 7.049 4.786 1.347 0.9375 0.5522 -0.8533 +39669TIP3 OH230613 3.979 4.595 3.022 0.2817 0.0492 0.7639 +39669TIP3 H130614 4.058 4.572 3.070 1.1409 -0.1930 -0.7153 +39669TIP3 H230615 3.966 4.524 2.959 0.4619 1.3781 -0.8541 +39670TIP3 OH230616 3.422 4.322 2.654 -0.2095 -0.0156 -0.1583 +39670TIP3 H130617 3.391 4.241 2.614 -1.8981 0.7957 -0.5815 +39670TIP3 H230618 3.470 4.366 2.584 1.0048 -0.7720 0.1708 +39671TIP3 OH230619 3.512 6.771 20.244 -0.4413 0.2312 0.4039 +39671TIP3 H130620 3.592 6.823 20.231 -0.4676 0.1386 -0.1327 +39671TIP3 H230621 3.457 6.793 20.169 -1.6854 1.6813 1.6738 +39672TIP3 OH230622 8.417 4.737 2.237 -0.2424 -0.0359 0.4964 +39672TIP3 H130623 8.431 4.797 2.311 0.5648 2.2154 -1.3511 +39672TIP3 H230624 8.378 4.792 2.169 1.8107 -1.2395 -1.7925 +39673TIP3 OH230625 8.103 5.022 21.966 -0.3629 0.2064 -0.3826 +39673TIP3 H130626 8.110 5.023 21.870 -0.1136 -1.7747 -0.4336 +39673TIP3 H230627 8.048 5.097 21.987 -0.7539 0.4520 -2.1099 +39674TIP3 OH230628 0.126 8.930 23.024 -0.2859 0.3476 0.5109 +39674TIP3 H130629 0.107 8.904 23.114 -1.5099 0.6518 0.3609 +39674TIP3 H230630 0.124 9.025 23.025 1.7901 0.4193 0.5670 +39675TIP3 OH230631 4.844 5.296 22.683 -0.3047 0.4202 -0.6727 +39675TIP3 H130632 4.921 5.280 22.629 -0.6268 0.0174 -1.0138 +39675TIP3 H230633 4.878 5.295 22.773 0.2278 1.0916 -0.8543 +39676TIP3 OH230634 9.530 0.886 20.419 -0.4988 -0.1300 0.3140 +39676TIP3 H130635 9.575 0.842 20.347 -0.3882 -0.6367 0.6809 +39676TIP3 H230636 9.439 0.859 20.411 -0.9687 1.6461 -0.9923 +39677TIP3 OH230637 1.587 4.942 23.542 0.7593 0.0989 -0.1619 +39677TIP3 H130638 1.574 4.847 23.550 -1.9521 0.4604 0.6631 +39677TIP3 H230639 1.674 4.951 23.504 0.3745 -2.7611 -1.9832 +39678TIP3 OH230640 3.747 2.923 2.000 -0.6083 -0.0021 -0.0959 +39678TIP3 H130641 3.700 2.890 1.923 -0.6834 -0.1202 -0.0002 +39678TIP3 H230642 3.685 2.913 2.072 -1.7127 2.9239 -0.4896 +39679TIP3 OH230643 7.945 3.033 21.753 0.2170 0.1215 -0.4358 +39679TIP3 H130644 7.871 3.093 21.736 0.1023 0.4360 1.0662 +39679TIP3 H230645 7.978 3.011 21.666 -0.9885 0.8118 -1.0951 +39680TIP3 OH230646 2.194 1.499 1.278 0.2767 -0.1634 -0.2860 +39680TIP3 H130647 2.263 1.444 1.240 1.6712 1.5691 -0.3846 +39680TIP3 H230648 2.200 1.581 1.229 0.1898 1.1065 1.7354 +39681TIP3 OH230649 6.744 3.479 21.844 -0.0701 0.0283 -0.3483 +39681TIP3 H130650 6.752 3.410 21.778 -0.1614 -0.4247 0.1008 +39681TIP3 H230651 6.714 3.433 21.922 0.0421 0.5583 0.0098 +39682TIP3 OH230652 5.341 7.038 21.380 0.2190 -0.1832 -0.1510 +39682TIP3 H130653 5.295 7.120 21.361 0.4238 -0.2190 -0.8187 +39682TIP3 H230654 5.327 7.024 21.474 0.3274 0.7039 0.0072 +39683TIP3 OH230655 10.804 10.977 22.983 0.2307 -0.4119 0.6303 +39683TIP3 H130656 10.779 11.041 23.050 3.0738 2.3361 -0.6580 +39683TIP3 H230657 10.821 11.030 22.905 1.9027 -2.8572 -0.7979 +39684TIP3 OH230658 5.425 3.591 20.813 0.6561 -0.2285 -0.2823 +39684TIP3 H130659 5.351 3.622 20.761 1.9395 -0.4801 -2.3601 +39684TIP3 H230660 5.385 3.554 20.892 -1.4192 -0.4108 -1.3580 +39685TIP3 OH230661 7.149 5.812 23.249 0.7694 0.1445 -0.2586 +39685TIP3 H130662 7.190 5.858 23.323 -0.8476 -1.2884 1.6625 +39685TIP3 H230663 7.125 5.727 23.285 1.2443 -1.2160 -2.9266 +39686TIP3 OH230664 3.151 7.915 21.273 -0.5997 0.3682 -0.1529 +39686TIP3 H130665 3.188 8.000 21.299 0.0674 0.0639 -0.0718 +39686TIP3 H230666 3.095 7.935 21.199 0.5197 0.7270 -0.9307 +39687TIP3 OH230667 10.336 6.911 23.231 -0.4589 -0.0401 0.2113 +39687TIP3 H130668 10.315 6.968 23.157 -1.3683 0.0180 0.5129 +39687TIP3 H230669 10.337 6.970 23.307 0.7178 -0.0533 0.2316 +39688TIP3 OH230670 5.864 2.496 21.108 0.4162 -0.1092 0.4146 +39688TIP3 H130671 5.919 2.570 21.081 1.3608 -1.5253 -1.8230 +39688TIP3 H230672 5.805 2.533 21.174 0.0567 2.9308 -1.4157 +39689TIP3 OH230673 11.041 0.161 2.259 0.4782 -0.2554 0.1802 +39689TIP3 H130674 11.015 0.243 2.218 -0.0364 -0.4540 0.1048 +39689TIP3 H230675 11.133 0.174 2.283 -0.1713 1.1270 2.1198 +39690TIP3 OH230676 5.288 11.053 23.171 0.5325 -0.0938 -0.2952 +39690TIP3 H130677 5.307 11.130 23.225 0.8125 -1.6087 1.8865 +39690TIP3 H230678 5.374 11.016 23.152 0.3095 -1.1668 0.7039 +39691TIP3 OH230679 6.862 9.395 2.188 -0.3996 0.1261 0.3806 +39691TIP3 H130680 6.899 9.363 2.106 0.2591 1.8858 -0.0464 +39691TIP3 H230681 6.937 9.422 2.241 -0.8219 -0.8627 1.5286 +39692TIP3 OH230682 7.355 10.912 1.222 -0.2293 -0.4076 0.0651 +39692TIP3 H130683 7.292 10.851 1.259 0.2978 -0.5428 0.7512 +39692TIP3 H230684 7.441 10.875 1.242 0.0948 0.3618 0.1668 +39693TIP3 OH230685 4.530 6.885 3.318 -0.1547 -0.1266 0.2083 +39693TIP3 H130686 4.578 6.812 3.279 0.5644 0.0039 0.8282 +39693TIP3 H230687 4.444 6.883 3.276 0.2875 -0.5555 -0.7002 +39694TIP3 OH230688 10.446 7.592 22.066 -0.1121 0.2327 0.3229 +39694TIP3 H130689 10.408 7.530 22.003 0.3726 -0.8039 1.0178 +39694TIP3 H230690 10.385 7.591 22.139 -0.0251 0.4668 0.3960 +39695TIP3 OH230691 1.652 1.437 23.368 0.1760 -0.0771 -0.0094 +39695TIP3 H130692 1.560 1.423 23.346 -0.1559 -1.0762 1.7792 +39695TIP3 H230693 1.651 1.451 23.463 1.9143 -0.5526 0.1030 +39696TIP3 OH230694 4.601 1.133 3.427 0.4747 0.1279 0.3653 +39696TIP3 H130695 4.640 1.171 3.506 2.5722 0.4445 -0.7514 +39696TIP3 H230696 4.544 1.063 3.460 0.7224 0.7345 2.1879 +39697TIP3 OH230697 3.027 1.920 1.726 0.1122 0.2160 0.4358 +39697TIP3 H130698 2.956 1.860 1.703 0.6249 -0.1048 -0.3375 +39697TIP3 H230699 3.000 1.958 1.810 -0.0577 -1.3840 1.1412 +39698TIP3 OH230700 2.474 6.281 21.180 -0.3794 -0.3663 -0.1506 +39698TIP3 H130701 2.452 6.356 21.235 -0.1705 -0.2676 -0.2004 +39698TIP3 H230702 2.537 6.231 21.232 -0.2115 -0.2940 -0.2817 +39699TIP3 OH230703 10.047 6.836 22.006 0.5906 -0.0309 -0.3576 +39699TIP3 H130704 9.981 6.905 22.007 -0.0337 -0.6157 0.9595 +39699TIP3 H230705 10.130 6.882 22.023 0.1312 0.3741 0.9293 +39700TIP3 OH230706 4.883 1.823 1.132 -0.3238 -0.3033 -0.3527 +39700TIP3 H130707 4.861 1.731 1.145 1.2298 -0.5733 0.6159 +39700TIP3 H230708 4.851 1.866 1.211 -1.9063 0.1935 -1.2169 +39701TIP3 OH230709 5.826 10.299 1.905 -0.0714 0.2656 0.2425 +39701TIP3 H130710 5.906 10.247 1.920 0.9627 1.2723 -1.4487 +39701TIP3 H230711 5.842 10.381 1.951 1.6302 1.9870 -3.0314 +39702TIP3 OH230712 2.411 7.052 1.894 0.1442 0.6585 0.3594 +39702TIP3 H130713 2.470 7.042 1.820 -0.8255 -1.1324 -0.2276 +39702TIP3 H230714 2.370 7.138 1.882 0.5664 0.7089 -0.7574 +39703TIP3 OH230715 6.895 1.173 23.103 0.0203 0.5740 0.0069 +39703TIP3 H130716 6.990 1.161 23.092 -0.0596 -0.6417 0.4268 +39703TIP3 H230717 6.884 1.267 23.118 1.0090 0.9361 -1.3714 +39704TIP3 OH230718 3.149 11.577 22.180 0.0742 0.0444 -0.1257 +39704TIP3 H130719 3.218 11.590 22.245 0.2656 0.5031 -0.4161 +39704TIP3 H230720 3.191 11.595 22.096 0.4848 -2.8272 -0.6505 +39705TIP3 OH230721 9.018 3.375 0.583 -0.1668 0.4424 0.6967 +39705TIP3 H130722 8.971 3.458 0.587 1.6941 1.5301 0.7996 +39705TIP3 H230723 9.033 3.351 0.675 0.1280 0.4920 0.6638 +39706TIP3 OH230724 8.813 5.988 3.032 0.1826 0.2466 -0.0578 +39706TIP3 H130725 8.790 6.022 3.118 -0.0651 -0.2933 0.0977 +39706TIP3 H230726 8.903 5.958 3.041 -0.3050 -1.1535 0.4531 +39707TIP3 OH230727 1.265 2.057 18.978 -0.2937 -0.2137 0.1674 +39707TIP3 H130728 1.279 2.151 18.987 0.3299 -0.2937 0.0938 +39707TIP3 H230729 1.308 2.034 18.896 -0.1619 -0.6151 0.3463 +39708TIP3 OH230730 5.126 4.663 20.956 0.1354 0.8358 0.4333 +39708TIP3 H130731 5.111 4.717 21.033 0.9764 0.2888 1.0008 +39708TIP3 H230732 5.221 4.656 20.949 0.0544 -0.6743 0.4726 +39709TIP3 OH230733 4.577 6.602 1.046 -0.3257 -0.3731 0.3355 +39709TIP3 H130734 4.528 6.618 0.965 -1.3873 0.7619 1.1577 +39709TIP3 H230735 4.669 6.603 1.020 -0.6647 -0.1947 -0.8909 +39710TIP3 OH230736 7.898 7.379 20.018 0.2007 -0.0790 -0.0691 +39710TIP3 H130737 7.840 7.426 19.958 0.6222 1.0996 0.4062 +39710TIP3 H230738 7.919 7.444 20.086 0.6235 -1.0444 0.7389 +39711TIP3 OH230739 1.283 7.747 22.882 -0.3202 -0.6021 0.6267 +39711TIP3 H130740 1.326 7.802 22.947 1.2502 -0.5031 -0.4300 +39711TIP3 H230741 1.250 7.672 22.931 1.0507 -0.6552 1.5146 +39712TIP3 OH230742 3.847 2.035 20.527 -0.9550 -0.3841 -0.2780 +39712TIP3 H130743 3.797 2.106 20.488 0.0340 1.8184 2.1278 +39712TIP3 H230744 3.805 2.021 20.612 -0.6458 -2.1878 -0.3879 +39713TIP3 OH230745 9.166 6.744 20.184 -0.1827 0.1384 0.5186 +39713TIP3 H130746 9.225 6.778 20.117 1.5717 -1.2799 1.2545 +39713TIP3 H230747 9.140 6.821 20.235 0.3654 0.8903 -0.3081 +39714TIP3 OH230748 2.945 2.982 1.478 -0.4012 0.1523 -0.8163 +39714TIP3 H130749 2.872 2.950 1.529 -1.8575 -1.2654 -3.5424 +39714TIP3 H230750 3.007 2.909 1.476 0.4120 0.7906 0.2038 +39715TIP3 OH230751 11.700 6.225 1.942 0.3533 -0.5904 0.3891 +39715TIP3 H130752 11.623 6.198 1.892 0.4448 1.6202 -1.1154 +39715TIP3 H230753 11.758 6.150 1.939 -0.8380 -1.5212 -0.3649 +39716TIP3 OH230754 11.269 6.076 3.696 0.3609 0.4128 -0.2460 +39716TIP3 H130755 11.244 6.130 3.771 0.9603 0.1411 0.1537 +39716TIP3 H230756 11.365 6.076 3.697 0.3811 -0.8033 -0.1248 +39717TIP3 OH230757 4.773 5.749 3.738 -0.8526 -0.3707 0.0420 +39717TIP3 H130758 4.783 5.685 3.667 -1.5081 -0.0796 -0.3220 +39717TIP3 H230759 4.850 5.806 3.728 -1.2857 0.0812 -0.8746 +39718TIP3 OH230760 9.419 6.849 2.302 -0.1383 0.0588 -0.2842 +39718TIP3 H130761 9.457 6.923 2.349 2.0729 -1.1062 -0.0837 +39718TIP3 H230762 9.478 6.776 2.321 -3.4337 -2.4199 1.4648 +39719TIP3 OH230763 7.427 11.557 21.879 0.3549 -0.0640 -0.2276 +39719TIP3 H130764 7.484 11.569 21.955 2.0165 -1.2269 -1.2362 +39719TIP3 H230765 7.486 11.562 21.804 -1.0877 -0.0093 -1.3916 +39720TIP3 OH230766 0.290 2.287 2.224 0.3746 -0.7538 -0.4411 +39720TIP3 H130767 0.244 2.207 2.199 0.6352 -1.3064 0.7583 +39720TIP3 H230768 0.276 2.347 2.151 -0.8782 -1.4599 -0.8140 +39721TIP3 OH230769 10.918 9.620 1.374 0.2836 0.6151 0.3895 +39721TIP3 H130770 11.001 9.602 1.417 0.6070 -0.0404 -0.4731 +39721TIP3 H230771 10.853 9.572 1.425 0.5292 0.5715 0.6616 +39722TIP3 OH230772 2.875 7.449 3.781 0.1523 0.4507 0.0074 +39722TIP3 H130773 2.932 7.475 3.708 0.6591 1.1984 0.6559 +39722TIP3 H230774 2.935 7.441 3.855 0.0657 -2.6330 -0.1075 +39723TIP3 OH230775 3.559 8.686 0.009 -0.0331 0.1630 -0.9411 +39723TIP3 H130776 3.539 8.688 0.102 -0.1232 -0.8912 -0.9233 +39723TIP3 H230777 3.515 8.763 -0.027 -1.0723 -0.1212 -0.3126 +39724TIP3 OH230778 4.602 7.149 0.803 -0.1028 0.0523 -0.4014 +39724TIP3 H130779 4.534 7.085 0.827 -2.0365 1.2628 -2.2620 +39724TIP3 H230780 4.555 7.216 0.755 2.0198 2.4083 0.5814 +39725TIP3 OH230781 1.530 0.376 3.169 -0.1988 -0.2633 0.2353 +39725TIP3 H130782 1.550 0.464 3.202 -1.8425 -0.3349 1.5474 +39725TIP3 H230783 1.465 0.391 3.100 -0.4172 -0.4343 0.4025 +39726TIP3 OH230784 3.759 2.714 2.496 -0.6214 -0.0373 0.1354 +39726TIP3 H130785 3.795 2.723 2.585 1.0247 0.3629 -0.5250 +39726TIP3 H230786 3.831 2.741 2.439 -1.3112 -1.2700 -1.3731 +39727TIP3 OH230787 6.825 4.887 2.521 -0.2807 -0.5374 0.1359 +39727TIP3 H130788 6.734 4.917 2.518 -0.4455 -1.1203 -1.5207 +39727TIP3 H230789 6.839 4.842 2.438 2.0696 1.0622 -0.4506 +39728TIP3 OH230790 9.097 7.123 23.299 -0.1063 0.2429 -0.3671 +39728TIP3 H130791 9.048 7.179 23.359 -0.3420 -0.5991 0.2421 +39728TIP3 H230792 9.186 7.121 23.335 0.5652 2.1292 -1.7091 +39729TIP3 OH230793 7.756 10.506 1.791 -0.2294 -0.0859 0.0988 +39729TIP3 H130794 7.825 10.572 1.781 0.0662 -0.5180 -0.9262 +39729TIP3 H230795 7.716 10.501 1.704 -1.4854 0.0797 0.6587 +39730TIP3 OH230796 0.322 9.540 1.902 0.3433 0.5487 0.6641 +39730TIP3 H130797 0.349 9.458 1.943 1.2759 -0.3278 -1.5400 +39730TIP3 H230798 0.231 9.525 1.877 0.3845 0.3222 0.6445 +39731TIP3 OH230799 8.731 9.814 0.240 0.1366 -0.2097 0.1261 +39731TIP3 H130800 8.761 9.723 0.248 -0.8649 -0.5858 -0.1953 +39731TIP3 H230801 8.684 9.816 0.157 -0.6305 0.3675 0.5641 +39732TIP3 OH230802 9.935 0.650 2.671 0.3556 -0.0251 0.1375 +39732TIP3 H130803 9.870 0.720 2.678 1.7624 1.2474 1.2272 +39732TIP3 H230804 10.015 0.688 2.706 1.7264 -1.5203 -1.1688 +39733TIP3 OH230805 9.701 2.508 0.801 0.0697 -0.4134 -0.3003 +39733TIP3 H130806 9.733 2.579 0.745 0.4263 -0.3346 0.0039 +39733TIP3 H230807 9.694 2.547 0.888 2.7852 -1.4295 0.4462 +39734TIP3 OH230808 5.480 3.073 22.997 -0.1632 0.4233 0.4217 +39734TIP3 H130809 5.449 3.157 22.963 -1.4430 0.4712 1.6061 +39734TIP3 H230810 5.472 3.013 22.924 -0.0177 1.1463 -0.2032 +39735TIP3 OH230811 2.519 7.167 1.213 0.1820 0.7932 0.1842 +39735TIP3 H130812 2.489 7.257 1.222 0.6769 1.1076 -1.1084 +39735TIP3 H230813 2.465 7.130 1.143 0.0067 0.0847 0.6787 +39736TIP3 OH230814 7.298 7.225 20.912 -0.0695 0.1793 0.5150 +39736TIP3 H130815 7.353 7.152 20.941 1.9723 1.3299 -0.2581 +39736TIP3 H230816 7.217 7.214 20.961 1.0391 -1.2875 2.1757 +39737TIP3 OH230817 3.802 8.871 1.620 -0.1418 0.2002 -0.3803 +39737TIP3 H130818 3.837 8.921 1.693 -2.0531 -2.1338 2.3653 +39737TIP3 H230819 3.805 8.780 1.650 -3.3130 -0.6325 -2.1903 +39738TIP3 OH230820 1.777 2.161 20.352 0.3822 -0.1116 -0.5466 +39738TIP3 H130821 1.700 2.111 20.325 0.4120 -0.3203 -0.2547 +39738TIP3 H230822 1.828 2.173 20.272 -0.0757 0.2403 -0.7874 +39739TIP3 OH230823 10.515 2.764 21.477 0.0748 -0.3003 0.5227 +39739TIP3 H130824 10.522 2.756 21.572 -0.3236 0.1649 0.5957 +39739TIP3 H230825 10.563 2.843 21.455 0.5159 -0.6285 0.2852 +39740TIP3 OH230826 11.313 3.965 3.645 0.2560 0.1275 0.4811 +39740TIP3 H130827 11.247 4.019 3.689 0.5004 -1.5537 3.1748 +39740TIP3 H230828 11.359 3.921 3.717 0.6845 -2.9221 -1.4639 +39741TIP3 OH230829 4.555 3.439 21.389 -0.5166 -1.0358 -0.3550 +39741TIP3 H130830 4.550 3.528 21.354 -0.2554 -1.1405 -0.6700 +39741TIP3 H230831 4.505 3.441 21.470 -0.2429 -0.5202 -0.1961 +39742TIP3 OH230832 0.581 4.068 3.410 0.2808 -0.0806 0.1841 +39742TIP3 H130833 0.628 4.079 3.328 0.4813 1.5773 0.4984 +39742TIP3 H230834 0.640 4.104 3.477 0.6706 -2.5259 1.2682 +39743TIP3 OH230835 8.410 9.180 22.875 -0.2599 -0.5295 -0.1571 +39743TIP3 H130836 8.393 9.126 22.798 0.9769 -2.1820 0.6851 +39743TIP3 H230837 8.472 9.130 22.927 -1.2704 0.3892 2.0784 +39744TIP3 OH230838 5.870 1.634 22.792 0.4346 0.6437 0.3747 +39744TIP3 H130839 5.866 1.539 22.803 -4.7463 0.5631 0.1220 +39744TIP3 H230840 5.894 1.667 22.879 1.1599 -0.8494 0.7617 +39745TIP3 OH230841 8.835 11.535 2.053 0.4509 -0.1934 0.2521 +39745TIP3 H130842 8.750 11.492 2.045 -0.0454 0.9586 -1.1978 +39745TIP3 H230843 8.844 11.554 2.147 -1.0534 -0.0456 0.3855 +39746TIP3 OH230844 1.799 0.182 1.771 0.2906 0.1574 0.2421 +39746TIP3 H130845 1.832 0.133 1.845 -2.0377 -1.7515 0.1215 +39746TIP3 H230846 1.877 0.208 1.723 1.7245 -3.0489 0.5937 +39747TIP3 OH230847 5.060 3.812 1.472 -0.4225 0.0006 -0.1616 +39747TIP3 H130848 5.135 3.868 1.490 -0.2304 -0.2789 -0.0928 +39747TIP3 H230849 5.068 3.740 1.535 0.1887 -0.9222 -1.2750 +39748TIP3 OH230850 2.079 2.481 19.575 -0.0911 0.1098 -0.5992 +39748TIP3 H130851 2.055 2.448 19.488 0.0037 -1.0189 -0.2202 +39748TIP3 H230852 2.068 2.405 19.633 0.3733 0.6983 0.2791 +39749TIP3 OH230853 9.116 3.988 2.539 -0.1505 0.1790 0.0681 +39749TIP3 H130854 9.091 4.068 2.584 1.2951 0.0138 1.2312 +39749TIP3 H230855 9.071 3.918 2.588 -0.0264 0.1408 0.1273 +39750TIP3 OH230856 3.477 0.246 1.145 -0.4360 0.1354 0.6077 +39750TIP3 H130857 3.460 0.196 1.065 -1.1357 0.8380 0.3075 +39750TIP3 H230858 3.521 0.183 1.203 -0.1227 -0.4484 -0.2348 +39751TIP3 OH230859 1.560 4.674 2.873 -0.1302 0.4614 0.0268 +39751TIP3 H130860 1.568 4.745 2.936 -1.1181 -0.0056 0.6971 +39751TIP3 H230861 1.471 4.643 2.882 -0.0544 -0.1458 -1.0504 +39752TIP3 OH230862 7.277 6.210 1.792 -0.1346 -0.5226 0.3571 +39752TIP3 H130863 7.306 6.247 1.875 -0.8406 -0.9039 0.7769 +39752TIP3 H230864 7.320 6.125 1.787 -0.6777 -0.8215 0.6895 +39753TIP3 OH230865 6.059 2.234 22.730 -0.5742 -0.2334 -0.0871 +39753TIP3 H130866 6.052 2.308 22.791 -0.4556 0.1485 -0.5278 +39753TIP3 H230867 6.114 2.171 22.775 2.3588 1.4218 -1.1036 +39754TIP3 OH230868 5.307 8.931 22.137 0.0600 0.6400 -0.3860 +39754TIP3 H130869 5.335 8.998 22.200 -0.2250 0.5138 -0.1210 +39754TIP3 H230870 5.216 8.913 22.161 0.8850 -1.7953 1.2961 +39755TIP3 OH230871 9.287 10.659 20.100 0.2311 0.2025 0.4358 +39755TIP3 H130872 9.302 10.681 20.008 -1.9273 -1.5429 -0.4424 +39755TIP3 H230873 9.307 10.739 20.148 -1.3155 2.0986 -1.8592 +39756TIP3 OH230874 11.228 10.567 22.927 -0.0035 -0.4163 -0.0614 +39756TIP3 H130875 11.286 10.525 22.991 1.2094 0.6684 -0.4014 +39756TIP3 H230876 11.242 10.660 22.940 -1.6276 -0.1212 -0.2400 +39757TIP3 OH230877 0.508 10.902 2.776 0.4777 -0.2002 -0.2580 +39757TIP3 H130878 0.424 10.858 2.786 0.5748 -0.1611 0.8716 +39757TIP3 H230879 0.573 10.832 2.787 0.6125 -0.2673 -1.3125 +39758TIP3 OH230880 7.313 9.081 0.731 -0.7460 0.7159 -0.7124 +39758TIP3 H130881 7.246 9.097 0.665 -1.1750 -0.1051 -0.4896 +39758TIP3 H230882 7.343 8.992 0.714 -0.4191 0.7221 -0.1929 +39759TIP3 OH230883 3.492 8.121 1.771 0.4328 0.8799 0.4142 +39759TIP3 H130884 3.430 8.163 1.831 -0.3042 -0.3698 0.5707 +39759TIP3 H230885 3.494 8.178 1.694 -1.2475 0.7419 0.2372 +39760TIP3 OH230886 10.779 2.377 0.821 -0.2852 -0.6976 -0.0012 +39760TIP3 H130887 10.703 2.435 0.820 -0.2278 -0.6049 0.7159 +39760TIP3 H230888 10.783 2.343 0.911 0.9839 -0.0778 0.1987 +39761TIP3 OH230889 10.593 8.762 22.982 0.2623 -0.2819 0.0379 +39761TIP3 H130890 10.533 8.807 22.923 -0.3384 0.2849 1.0415 +39761TIP3 H230891 10.681 8.788 22.952 -0.0043 -0.4817 -0.9523 +39762TIP3 OH230892 11.605 3.231 3.961 0.2847 0.0304 -0.0203 +39762TIP3 H130893 11.640 3.295 3.899 -0.6870 0.1006 -0.5182 +39762TIP3 H230894 11.573 3.159 3.906 0.7645 -0.5799 0.4946 +39763TIP3 OH230895 11.365 3.417 0.762 -0.2048 0.8266 0.4248 +39763TIP3 H130896 11.343 3.370 0.682 2.6289 -1.6080 0.9181 +39763TIP3 H230897 11.312 3.375 0.830 1.5494 -1.1277 0.6840 +39764TIP3 OH230898 2.878 10.413 0.781 -0.1539 -0.5639 -0.3472 +39764TIP3 H130899 2.877 10.500 0.821 -1.1658 -0.5100 -0.4628 +39764TIP3 H230900 2.904 10.429 0.690 0.3355 -0.4738 -0.1972 +39765TIP3 OH230901 10.292 11.573 0.180 -0.0284 0.4519 -0.1990 +39765TIP3 H130902 10.347 11.519 0.236 -1.1326 1.9312 2.5399 +39765TIP3 H230903 10.209 11.581 0.228 -0.8376 2.3336 -1.7535 +39766TIP3 OH230904 2.350 3.618 21.938 0.3444 -0.1229 0.2762 +39766TIP3 H130905 2.351 3.523 21.946 0.7879 -0.5502 -3.3024 +39766TIP3 H230906 2.438 3.646 21.962 0.1282 -0.4980 1.6325 +39767TIP3 OH230907 9.476 11.146 1.483 -0.2439 -0.3179 0.5396 +39767TIP3 H130908 9.417 11.086 1.439 0.7141 0.2621 -1.6875 +39767TIP3 H230909 9.524 11.092 1.545 1.0080 -2.0341 -1.7963 +39768TIP3 OH230910 2.360 7.375 23.312 -0.8823 0.9385 -0.0804 +39768TIP3 H130911 2.322 7.339 23.232 4.2076 -1.9944 -1.6029 +39768TIP3 H230912 2.345 7.307 23.378 -0.8253 1.1031 0.1024 +39769TIP3 OH230913 0.872 6.534 4.057 0.0899 -0.9367 -0.1474 +39769TIP3 H130914 0.930 6.536 3.981 -0.3438 0.1514 -0.4684 +39769TIP3 H230915 0.897 6.454 4.104 1.8638 -0.5085 -0.2707 +39770TIP3 OH230916 1.258 6.682 1.786 -0.4223 -0.5317 0.8377 +39770TIP3 H130917 1.210 6.605 1.815 0.1210 -1.2128 -0.0220 +39770TIP3 H230918 1.334 6.686 1.845 -0.3014 -0.8234 0.7041 +39771TIP3 OH230919 3.607 10.601 1.648 -0.1984 -0.1933 0.0023 +39771TIP3 H130920 3.583 10.676 1.593 -0.1070 0.1601 0.4391 +39771TIP3 H230921 3.683 10.631 1.698 0.1777 -0.7635 -0.2170 +39772TIP3 OH230922 9.799 7.240 20.670 0.1736 -0.7968 -0.0383 +39772TIP3 H130923 9.788 7.157 20.717 0.7766 -1.1455 -0.4945 +39772TIP3 H230924 9.722 7.244 20.612 2.0415 -3.0909 -3.0138 +39773TIP3 OH230925 1.161 8.501 0.096 -0.1441 0.2577 0.2151 +39773TIP3 H130926 1.238 8.453 0.065 -0.6675 -0.9053 0.6673 +39773TIP3 H230927 1.098 8.496 0.024 0.2295 1.3299 -0.2101 +39774TIP3 OH230928 10.406 9.218 2.059 0.5995 0.4556 -0.2307 +39774TIP3 H130929 10.407 9.313 2.050 -2.0403 0.6166 0.4327 +39774TIP3 H230930 10.446 9.186 1.978 1.3979 2.0980 -0.5344 +39775TIP3 OH230931 0.558 3.261 3.620 0.0517 0.2727 -0.0337 +39775TIP3 H130932 0.648 3.239 3.598 1.3508 2.2640 2.6776 +39775TIP3 H230933 0.534 3.201 3.690 -0.4275 0.2868 -0.1811 +39776TIP3 OH230934 8.639 10.325 0.450 0.3226 0.5959 0.2749 +39776TIP3 H130935 8.702 10.290 0.513 -0.2955 0.6144 0.9157 +39776TIP3 H230936 8.559 10.336 0.500 0.4883 3.0148 0.1234 +39777TIP3 OH230937 11.632 9.262 1.175 0.0474 -0.4038 0.2095 +39777TIP3 H130938 11.661 9.345 1.138 0.0707 0.2607 1.6661 +39777TIP3 H230939 11.563 9.286 1.237 -1.8749 -1.7103 -1.2664 +39778TIP3 OH230940 10.611 1.008 19.947 -0.5070 -0.6800 -0.6346 +39778TIP3 H130941 10.547 0.938 19.955 0.1222 -1.2534 -0.5517 +39778TIP3 H230942 10.642 1.002 19.857 -1.2862 0.2383 -0.9791 +39779TIP3 OH230943 5.625 9.620 21.767 -0.2939 -0.0604 -0.0324 +39779TIP3 H130944 5.593 9.617 21.857 -1.7278 0.3701 -0.4989 +39779TIP3 H230945 5.583 9.697 21.730 0.4291 -0.1285 -1.0296 +39780TIP3 OH230946 8.695 8.932 21.868 0.4193 0.2260 0.2767 +39780TIP3 H130947 8.770 8.939 21.927 -0.7029 1.2712 1.6414 +39780TIP3 H230948 8.719 8.862 21.807 1.1581 -1.7581 2.6757 +39781TIP3 OH230949 1.899 6.548 20.080 0.2851 0.3419 0.0415 +39781TIP3 H130950 1.815 6.559 20.036 0.2501 1.8163 0.4481 +39781TIP3 H230951 1.905 6.622 20.141 1.1628 -0.6264 1.1859 +39782TIP3 OH230952 7.837 6.751 20.949 0.1106 -0.6776 -0.1057 +39782TIP3 H130953 7.767 6.693 20.980 -0.3039 0.0096 0.2619 +39782TIP3 H230954 7.914 6.694 20.943 -0.6898 -1.6922 -1.4914 +39783TIP3 OH230955 5.567 0.512 20.665 0.1828 0.4787 -0.4079 +39783TIP3 H130956 5.515 0.553 20.734 0.4333 -0.2376 0.2133 +39783TIP3 H230957 5.503 0.487 20.598 0.0464 2.0743 -0.9209 +39784TIP3 OH230958 0.520 1.443 23.498 0.2547 -0.0994 -0.4700 +39784TIP3 H130959 0.433 1.418 23.529 0.2425 1.1514 0.6233 +39784TIP3 H230960 0.580 1.389 23.549 0.1258 -1.0146 -1.2775 +39785TIP3 OH230961 2.274 6.223 21.599 0.3559 -0.5230 0.0825 +39785TIP3 H130962 2.233 6.297 21.553 1.6666 -0.9650 -1.9358 +39785TIP3 H230963 2.201 6.178 21.642 -0.6786 1.0116 0.0259 +39786TIP3 OH230964 0.026 5.750 19.373 -0.1955 0.3418 0.0559 +39786TIP3 H130965 -0.039 5.685 19.346 -0.2492 1.0338 -1.5759 +39786TIP3 H230966 0.026 5.815 19.303 0.4378 1.7032 1.2651 +39787TIP3 OH230967 6.367 2.224 1.531 0.3680 -0.0345 -0.2333 +39787TIP3 H130968 6.436 2.178 1.578 1.8165 1.3982 -0.8677 +39787TIP3 H230969 6.345 2.298 1.587 -2.0628 -1.4788 0.8637 +39788TIP3 OH230970 10.023 5.489 3.078 -0.0509 0.3587 -0.4188 +39788TIP3 H130971 10.054 5.480 3.168 -2.9477 -1.5554 0.5264 +39788TIP3 H230972 10.051 5.408 3.035 -0.1085 0.5157 -0.7565 +39789TIP3 OH230973 4.803 3.890 23.402 -0.1007 0.0149 -0.2752 +39789TIP3 H130974 4.715 3.873 23.435 -0.7443 2.4995 -0.5423 +39789TIP3 H230975 4.795 3.882 23.307 -0.4050 1.5312 -0.4032 +39790TIP3 OH230976 0.042 0.693 22.319 -0.1226 -0.1110 0.3251 +39790TIP3 H130977 0.090 0.614 22.293 2.0142 1.1712 0.1871 +39790TIP3 H230978 0.110 0.757 22.338 -1.7224 0.8862 3.1995 +39791TIP3 OH230979 9.943 6.951 0.594 -0.0399 -0.0107 -0.1232 +39791TIP3 H130980 10.002 6.908 0.531 -0.1632 -0.9439 0.3803 +39791TIP3 H230981 9.891 6.880 0.631 1.4110 0.1704 2.5229 +39792TIP3 OH230982 3.371 10.745 21.421 -0.9491 0.9878 0.0817 +39792TIP3 H130983 3.429 10.671 21.439 -0.7386 0.8648 -1.0408 +39792TIP3 H230984 3.310 10.712 21.354 -0.0905 2.1662 -1.3516 +39793TIP3 OH230985 8.159 2.495 2.467 -0.6616 -0.0371 0.5114 +39793TIP3 H130986 8.110 2.577 2.467 -0.0861 0.3162 -0.1319 +39793TIP3 H230987 8.192 2.487 2.557 -1.6995 -0.1700 0.8935 +39794TIP3 OH230988 1.689 0.734 22.489 0.6380 0.1328 0.1432 +39794TIP3 H130989 1.596 0.741 22.467 0.8331 1.0169 -0.4111 +39794TIP3 H230990 1.691 0.747 22.584 0.0216 -1.6532 0.4400 +39795TIP3 OH230991 7.329 10.322 0.369 -0.5165 -0.2156 -0.3352 +39795TIP3 H130992 7.405 10.340 0.314 0.2633 -0.7429 0.5370 +39795TIP3 H230993 7.306 10.407 0.407 0.4052 -0.2494 0.3312 +39796TIP3 OH230994 8.055 8.055 21.058 -0.3165 -0.1804 0.0312 +39796TIP3 H130995 8.109 8.050 20.980 -0.5093 -0.4728 -0.0837 +39796TIP3 H230996 8.087 7.984 21.114 -1.0926 -0.8649 -0.3643 +39797TIP3 OH230997 3.763 8.779 19.569 0.3062 -0.1068 -0.2703 +39797TIP3 H130998 3.722 8.864 19.554 1.5358 0.6311 0.3396 +39797TIP3 H230999 3.702 8.732 19.625 -1.2063 -0.3368 -2.0079 +39798TIP3 OH231000 4.990 9.790 2.525 -0.5917 0.5570 0.1231 +39798TIP3 H131001 4.957 9.835 2.446 0.1270 -0.4749 -0.8007 +39798TIP3 H231002 5.070 9.837 2.548 -0.2558 0.2417 -0.3808 +39799TIP3 OH231003 6.990 10.713 0.859 0.4712 0.0736 -0.2017 +39799TIP3 H131004 6.957 10.772 0.792 -0.2250 0.3097 0.3446 +39799TIP3 H231005 7.065 10.758 0.896 2.3514 -1.0259 -2.3496 +39800TIP3 OH231006 9.520 6.172 22.040 0.4287 0.3479 0.2379 +39800TIP3 H131007 9.555 6.242 22.093 -0.6007 1.2418 -0.2250 +39800TIP3 H231008 9.574 6.096 22.061 0.8141 0.9807 1.6228 +39801TIP3 OH231009 4.365 5.347 22.410 -0.1570 -0.1985 0.4145 +39801TIP3 H131010 4.428 5.394 22.465 1.3055 -0.3290 -1.0849 +39801TIP3 H231011 4.361 5.259 22.447 2.6128 -1.0052 -0.9786 +39802TIP3 OH231012 8.646 9.165 1.519 0.0172 0.4503 -0.4406 +39802TIP3 H131013 8.738 9.178 1.542 -0.0451 -0.1507 0.2011 +39802TIP3 H231014 8.600 9.174 1.602 -0.7542 2.7128 -1.0387 +39803TIP3 OH231015 4.942 5.810 21.686 0.2897 0.0198 -0.1256 +39803TIP3 H131016 4.860 5.802 21.734 0.2646 0.1925 -0.1381 +39803TIP3 H231017 5.010 5.814 21.753 0.2164 0.7276 -0.0875 +39804TIP3 OH231018 7.381 3.140 22.312 0.2542 0.0199 0.6750 +39804TIP3 H131019 7.354 3.141 22.220 -1.0259 1.0540 1.0258 +39804TIP3 H231020 7.476 3.128 22.309 0.2738 0.3204 -0.7956 +39805TIP3 OH231021 7.715 0.788 20.620 -0.8035 0.0596 -0.7397 +39805TIP3 H131022 7.774 0.784 20.545 1.6820 0.0169 1.0809 +39805TIP3 H231023 7.691 0.881 20.627 -1.1040 0.0570 -1.5775 +39806TIP3 OH231024 5.369 10.696 20.616 -0.0887 -0.3679 0.0262 +39806TIP3 H131025 5.389 10.646 20.537 1.7792 -1.3859 1.0815 +39806TIP3 H231026 5.358 10.786 20.585 0.0457 -0.8409 -1.4625 +39807TIP3 OH231027 3.954 4.564 19.227 0.2000 0.2301 0.6048 +39807TIP3 H131028 4.024 4.571 19.163 0.2596 -0.9950 0.5155 +39807TIP3 H231029 3.892 4.501 19.188 0.7072 -1.2851 2.1304 +39808TIP3 OH231030 7.793 8.563 2.055 0.0608 -0.3156 0.7940 +39808TIP3 H131031 7.784 8.476 2.017 -0.1736 0.4695 -1.0123 +39808TIP3 H231032 7.857 8.608 1.999 -1.6997 1.5113 0.1060 +39809TIP3 OH231033 0.606 9.269 22.147 0.7218 -0.0592 -0.0178 +39809TIP3 H131034 0.579 9.270 22.055 -0.0703 -1.2474 0.1769 +39809TIP3 H231035 0.697 9.298 22.146 0.2969 1.3350 -1.0145 +39810TIP3 OH231036 1.762 9.945 1.016 -0.2105 -0.1766 -0.1542 +39810TIP3 H131037 1.670 9.937 0.989 -0.1155 -0.7101 -0.3339 +39810TIP3 H231038 1.790 9.855 1.031 0.0750 0.0303 0.6082 +39811TIP3 OH231039 4.530 2.165 22.582 -0.2587 0.6245 -0.0360 +39811TIP3 H131040 4.593 2.129 22.644 -0.4590 -1.7435 -1.0728 +39811TIP3 H231041 4.581 2.182 22.502 -0.8939 -1.6508 -1.0014 +39812TIP3 OH231042 0.947 11.212 19.370 0.3432 0.1010 0.1849 +39812TIP3 H131043 0.996 11.137 19.336 0.3635 -0.8149 2.1441 +39812TIP3 H231044 1.013 11.281 19.381 0.4800 0.1423 -0.7754 +39813TIP3 OH231045 6.566 0.421 21.887 -0.2000 0.4167 -0.6168 +39813TIP3 H131046 6.630 0.375 21.833 -1.2672 -2.2844 0.2499 +39813TIP3 H231047 6.482 0.400 21.846 -0.9047 -0.3841 1.1408 +39814TIP3 OH231048 5.890 2.214 22.200 0.5566 0.1487 -0.3616 +39814TIP3 H131049 5.888 2.119 22.209 -0.0466 0.1271 -0.6787 +39814TIP3 H231050 5.963 2.242 22.255 0.4465 -0.4562 0.1007 +39815TIP3 OH231051 2.839 11.098 3.600 -0.3444 0.4546 -0.0168 +39815TIP3 H131052 2.853 11.082 3.693 1.3812 1.4544 -0.0548 +39815TIP3 H231053 2.775 11.169 3.597 -0.4570 0.3732 0.3923 +39816TIP3 OH231054 6.362 8.457 22.911 0.1647 -0.0585 0.4163 +39816TIP3 H131055 6.309 8.482 22.987 -1.0036 -0.0342 -0.3774 +39816TIP3 H231056 6.424 8.528 22.900 -0.2707 0.3851 0.8036 +39817TIP3 OH231057 9.694 1.565 23.390 -0.2332 -0.2332 -0.3354 +39817TIP3 H131058 9.756 1.512 23.441 1.1352 1.3612 -0.2089 +39817TIP3 H231059 9.608 1.530 23.412 0.5454 -1.7354 0.4811 +39818TIP3 OH231060 7.362 8.682 2.264 -0.6610 -0.3193 -0.1579 +39818TIP3 H131061 7.351 8.775 2.244 -1.1259 -0.4701 -0.6187 +39818TIP3 H231062 7.456 8.672 2.282 -0.5476 0.1694 -0.4579 +39819TIP3 OH231063 4.592 5.142 23.108 -0.2294 0.3387 -0.9422 +39819TIP3 H131064 4.669 5.151 23.051 -0.1862 -0.2752 -0.9859 +39819TIP3 H231065 4.557 5.230 23.114 1.6380 1.0552 0.7200 +39820TIP3 OH231066 0.613 6.891 2.110 -0.3660 0.2856 0.2932 +39820TIP3 H131067 0.635 6.975 2.071 -0.5715 -0.3735 -1.3262 +39820TIP3 H231068 0.533 6.907 2.159 0.4267 1.3626 1.2778 +39821TIP3 OH231069 4.187 1.427 21.517 -0.2043 -0.0421 0.4881 +39821TIP3 H131070 4.112 1.474 21.480 0.4266 1.5332 1.1349 +39821TIP3 H231071 4.177 1.437 21.612 1.1793 0.8343 0.5741 +39822TIP3 OH231072 9.370 1.928 19.920 -0.2314 0.0771 0.0496 +39822TIP3 H131073 9.447 1.984 19.930 -0.2156 -0.1390 1.2721 +39822TIP3 H231074 9.313 1.976 19.860 0.4286 0.6853 -0.1054 +39823TIP3 OH231075 5.368 2.136 0.447 -0.0571 -0.3309 0.6943 +39823TIP3 H131076 5.447 2.105 0.492 0.2218 -2.3202 -0.9570 +39823TIP3 H231077 5.341 2.060 0.394 -0.7325 1.5757 -1.8758 +39824TIP3 OH231078 9.736 3.621 2.752 0.4483 -0.0345 -0.5111 +39824TIP3 H131079 9.775 3.534 2.741 -1.7367 -1.1842 0.2137 +39824TIP3 H231080 9.751 3.642 2.844 -0.4783 -0.4275 -0.2599 +39825TIP3 OH231081 7.086 4.393 21.363 -0.1606 -0.0363 0.3024 +39825TIP3 H131082 7.048 4.322 21.415 -1.2572 -0.8234 -1.5071 +39825TIP3 H231083 7.010 4.445 21.334 0.5169 1.0423 0.3993 +39826TIP3 OH231084 0.671 8.411 23.510 -0.8730 0.2559 -0.3255 +39826TIP3 H131085 0.597 8.470 23.523 -0.1819 1.0869 -0.0667 +39826TIP3 H231086 0.691 8.378 23.597 0.4448 1.7531 -0.0330 +39827TIP3 OH231087 10.107 10.761 1.403 0.2187 0.4289 0.5005 +39827TIP3 H131088 10.184 10.755 1.461 0.3932 -1.5589 0.1198 +39827TIP3 H231089 10.143 10.749 1.315 -0.5980 -1.5291 0.3857 +39828TIP3 OH231090 10.552 0.026 4.029 -0.0060 -0.2464 -0.1052 +39828TIP3 H131091 10.469 0.042 4.074 0.3041 1.0431 0.0546 +39828TIP3 H231092 10.611 0.093 4.064 1.1945 -1.3264 0.0004 +39829TIP3 OH231093 8.185 4.811 2.990 0.3640 -0.0280 -0.5833 +39829TIP3 H131094 8.138 4.760 2.923 -2.0295 -0.2326 1.1104 +39829TIP3 H231095 8.136 4.794 3.071 1.5336 2.3253 0.6994 +39830TIP3 OH231096 4.132 6.596 21.561 0.5605 -0.2071 -0.0433 +39830TIP3 H131097 4.209 6.633 21.517 0.6309 -0.8467 -0.4713 +39830TIP3 H231098 4.075 6.568 21.490 0.5891 -1.0814 0.2602 +39831TIP3 OH231099 3.639 4.736 2.624 -0.1218 0.2622 -0.3683 +39831TIP3 H131100 3.681 4.803 2.570 1.9405 -0.5516 0.1596 +39831TIP3 H231101 3.589 4.785 2.689 0.3781 1.2779 -0.7382 +39832TIP3 OH231102 1.439 4.261 2.236 0.4124 0.3000 -0.0223 +39832TIP3 H131103 1.343 4.258 2.237 0.4150 0.1686 0.6237 +39832TIP3 H231104 1.463 4.277 2.328 0.9839 1.4181 -0.3534 +39833TIP3 OH231105 2.351 5.999 2.541 -0.3881 -0.0927 -0.1056 +39833TIP3 H131106 2.400 6.057 2.599 -0.8003 -1.4560 1.7004 +39833TIP3 H231107 2.385 6.018 2.453 0.9826 1.3255 0.6837 +39834TIP3 OH231108 1.664 4.060 21.541 -0.5975 0.0955 -0.4547 +39834TIP3 H131109 1.638 4.149 21.519 -0.8257 0.1622 0.0852 +39834TIP3 H231110 1.741 4.043 21.486 -1.0905 0.3006 -1.2220 +39835TIP3 OH231111 5.143 10.401 19.357 0.3468 0.2162 -0.1708 +39835TIP3 H131112 5.085 10.335 19.319 2.6258 -3.0282 1.5320 +39835TIP3 H231113 5.227 10.389 19.313 1.4312 0.3924 1.7120 +39836TIP3 OH231114 4.487 4.888 21.675 0.2821 0.3885 -0.3283 +39836TIP3 H131115 4.540 4.963 21.702 -0.1992 0.0997 1.5725 +39836TIP3 H231116 4.397 4.920 21.678 0.1827 0.2031 -1.1842 +39837TIP3 OH231117 8.613 7.341 20.244 -0.0852 0.4532 0.1431 +39837TIP3 H131118 8.537 7.284 20.234 1.1773 -1.4973 1.0921 +39837TIP3 H231119 8.685 7.282 20.266 1.3470 2.4034 1.0114 +39838TIP3 OH231120 6.441 0.002 2.062 0.1972 0.8004 -0.1760 +39838TIP3 H131121 6.413 -0.061 1.995 0.9821 -0.4222 0.5957 +39838TIP3 H231122 6.382 0.076 2.051 -1.1940 -0.3295 -0.7241 +39839TIP3 OH231123 7.026 6.374 21.138 0.0409 -0.0940 -0.2539 +39839TIP3 H131124 6.990 6.397 21.224 -1.4364 -0.3951 -0.7688 +39839TIP3 H231125 6.950 6.346 21.087 0.8931 0.1111 -1.6766 +39840TIP3 OH231126 0.961 0.246 22.152 0.6621 -0.0878 -0.9446 +39840TIP3 H131127 1.009 0.188 22.212 3.0281 -0.5417 -3.0998 +39840TIP3 H231128 0.930 0.189 22.083 -2.8695 0.2812 0.1537 +39841TIP3 OH231129 11.512 0.246 0.958 0.2996 0.1229 0.4618 +39841TIP3 H131130 11.506 0.267 0.865 -2.7810 -1.8551 0.0709 +39841TIP3 H231131 11.479 0.323 1.002 -1.5922 -0.1478 -0.3644 +39842TIP3 OH231132 6.364 9.562 1.792 -0.7784 0.2010 -0.5876 +39842TIP3 H131133 6.444 9.519 1.823 -0.8068 0.1315 -0.6094 +39842TIP3 H231134 6.385 9.592 1.704 -0.2512 1.5735 -0.0285 +39843TIP3 OH231135 2.872 2.680 0.125 -0.4063 0.6128 0.3686 +39843TIP3 H131136 2.807 2.609 0.126 -0.0885 0.3184 1.1483 +39843TIP3 H231137 2.857 2.725 0.042 1.1005 -1.9409 -1.4233 +39844TIP3 OH231138 9.053 6.726 19.620 0.4127 0.6682 0.5808 +39844TIP3 H131139 9.048 6.821 19.632 -0.2441 0.8556 -0.9709 +39844TIP3 H231140 9.004 6.709 19.540 0.1801 -1.0417 1.0502 +39845TIP3 OH231141 2.204 11.494 3.531 0.3284 0.1468 -0.2651 +39845TIP3 H131142 2.275 11.504 3.468 0.2710 -0.5872 -0.4482 +39845TIP3 H231143 2.125 11.493 3.477 0.0894 1.7871 -0.0077 +39846TIP3 OH231144 3.270 7.744 2.745 -0.0236 -0.2524 0.1012 +39846TIP3 H131145 3.251 7.805 2.817 -1.6480 -1.9237 1.1883 +39846TIP3 H231146 3.187 7.698 2.731 1.0303 -1.9224 -0.9335 +39847TIP3 OH231147 5.823 0.866 22.292 0.0113 0.0777 -0.3075 +39847TIP3 H131148 5.836 0.950 22.335 -1.7642 0.7653 -0.9956 +39847TIP3 H231149 5.887 0.808 22.333 -0.0502 1.2564 1.5965 +39848TIP3 OH231150 1.359 4.811 3.141 -0.2121 -0.2484 0.0446 +39848TIP3 H131151 1.330 4.735 3.192 0.0275 -0.1284 0.3630 +39848TIP3 H231152 1.454 4.802 3.135 -0.0589 0.5894 1.0116 +39849TIP3 OH231153 2.659 0.624 21.719 -0.3541 0.0158 -0.3512 +39849TIP3 H131154 2.692 0.707 21.754 1.1647 0.5926 -2.8389 +39849TIP3 H231155 2.688 0.558 21.782 1.1143 1.0872 0.1595 +39850TIP3 OH231156 0.200 8.712 0.248 -0.1788 -0.6937 0.5247 +39850TIP3 H131157 0.254 8.633 0.239 -1.0447 -1.2122 -0.3914 +39850TIP3 H231158 0.123 8.682 0.297 0.3492 0.0450 1.8500 +39851TIP3 OH231159 10.292 2.353 0.950 -0.1588 -0.4840 0.5493 +39851TIP3 H131160 10.221 2.303 0.990 0.0755 -1.0758 0.2489 +39851TIP3 H231161 10.342 2.388 1.023 -0.1895 -0.8960 0.7717 +39852TIP3 OH231162 5.791 8.740 21.391 -0.5182 -0.4712 -0.3974 +39852TIP3 H131163 5.748 8.805 21.336 -0.9035 0.5369 1.0436 +39852TIP3 H231164 5.860 8.704 21.335 -0.7589 0.6593 -1.4680 +39853TIP3 OH231165 10.217 2.211 21.056 -0.3091 0.5002 -0.6482 +39853TIP3 H131166 10.227 2.305 21.071 1.0585 0.2815 -0.0896 +39853TIP3 H231167 10.268 2.170 21.125 -0.3999 -0.6496 -1.2455 +39854TIP3 OH231168 6.351 3.022 22.125 -0.4846 0.4302 0.2463 +39854TIP3 H131169 6.428 3.069 22.158 -0.8411 1.1615 0.0549 +39854TIP3 H231170 6.288 3.090 22.106 -0.1847 0.0838 -2.2576 +39855TIP3 OH231171 0.687 3.857 21.853 -0.0809 -0.2063 -0.9754 +39855TIP3 H131172 0.713 3.804 21.777 -0.3361 -0.2182 -1.0547 +39855TIP3 H231173 0.664 3.942 21.816 -0.5040 -0.3065 -0.9499 +39856TIP3 OH231174 2.342 1.571 1.824 0.4320 0.0782 0.1138 +39856TIP3 H131175 2.391 1.489 1.832 -1.2239 -0.8479 1.3017 +39856TIP3 H231176 2.315 1.591 1.913 -0.5991 1.0202 -0.3912 +39857TIP3 OH231177 2.341 5.335 22.647 -0.3389 0.0108 -0.2284 +39857TIP3 H131178 2.427 5.309 22.679 0.4474 2.3831 -0.2139 +39857TIP3 H231179 2.347 5.430 22.637 -3.1514 0.3465 0.3775 +39858TIP3 OH231180 7.851 5.187 1.101 0.4535 0.8698 0.3560 +39858TIP3 H131181 7.806 5.143 1.173 -0.8655 -2.9392 -2.4232 +39858TIP3 H231182 7.797 5.263 1.080 -1.3103 -0.1767 0.9590 +39859TIP3 OH231183 2.468 1.610 22.106 -0.4562 0.2364 0.1185 +39859TIP3 H131184 2.550 1.613 22.056 -0.4725 -0.1357 0.0726 +39859TIP3 H231185 2.400 1.598 22.040 -0.5113 0.1115 0.1992 +39860TIP3 OH231186 10.338 1.310 0.929 -0.3025 0.2894 0.2137 +39860TIP3 H131187 10.354 1.299 0.836 0.7014 -1.5689 0.5595 +39860TIP3 H231188 10.412 1.364 0.960 -0.6916 0.9933 -0.0571 +39861TIP3 OH231189 11.405 10.398 21.424 0.2604 0.2358 -0.2858 +39861TIP3 H131190 11.409 10.485 21.465 -0.4814 1.0043 -1.7938 +39861TIP3 H231191 11.485 10.355 21.454 1.1755 1.8114 -0.3414 +39862TIP3 OH231192 10.167 0.125 1.038 0.3855 -0.4088 0.1320 +39862TIP3 H131193 10.136 0.203 1.084 0.0475 -0.0753 -0.6440 +39862TIP3 H231194 10.240 0.157 0.984 0.9686 -0.8526 0.6511 +39863TIP3 OH231195 9.310 6.899 4.123 -0.8072 0.1199 0.6115 +39863TIP3 H131196 9.343 6.832 4.184 0.2920 0.7923 0.7825 +39863TIP3 H231197 9.280 6.970 4.180 2.6577 1.9259 0.4851 +39864TIP3 OH231198 1.274 8.563 21.619 0.6428 -0.1271 -0.1981 +39864TIP3 H131199 1.279 8.518 21.535 0.8454 1.2886 -0.9669 +39864TIP3 H231200 1.326 8.509 21.679 0.6485 -1.0466 -1.0246 +39865TIP3 OH231201 1.332 8.733 2.332 0.4276 -0.0972 -0.1089 +39865TIP3 H131202 1.365 8.753 2.244 -0.8140 -0.2566 -0.6430 +39865TIP3 H231203 1.369 8.647 2.353 1.4340 0.3260 -0.0922 +39866TIP3 OH231204 0.525 4.156 21.137 -0.2598 -0.2342 -0.3059 +39866TIP3 H131205 0.545 4.070 21.099 -0.5809 -0.6005 0.3302 +39866TIP3 H231206 0.435 4.148 21.168 -0.4706 0.5095 -0.7077 +39867TIP3 OH231207 2.426 9.067 21.137 -0.6451 -0.5328 0.2021 +39867TIP3 H131208 2.382 9.105 21.062 -0.7751 -0.4779 0.3049 +39867TIP3 H231209 2.493 9.010 21.100 1.4235 1.8517 0.0024 +39868TIP3 OH231210 10.137 7.698 22.047 -0.3711 -0.4847 -0.6853 +39868TIP3 H131211 10.140 7.607 22.078 1.2403 -0.1586 0.2314 +39868TIP3 H231212 10.157 7.750 22.125 2.1607 0.4597 -1.8405 +39869TIP3 OH231213 10.991 5.754 1.427 -0.7284 -0.3876 0.0485 +39869TIP3 H131214 11.034 5.778 1.510 -2.1502 1.1226 0.3982 +39869TIP3 H231215 11.005 5.830 1.371 1.1309 -1.8043 -1.5455 +39870TIP3 OH231216 6.253 6.924 21.166 -0.6451 -0.1513 -0.2339 +39870TIP3 H131217 6.340 6.891 21.184 0.2518 1.6081 -1.1040 +39870TIP3 H231218 6.266 6.994 21.102 -2.7611 -0.2809 -0.8952 +39871TIP3 OH231219 6.437 10.338 0.088 0.7522 0.0307 -0.3546 +39871TIP3 H131220 6.470 10.409 0.143 0.0086 -0.0918 0.2628 +39871TIP3 H231221 6.515 10.299 0.050 1.3980 -0.6885 1.6093 +39872TIP3 OH231222 1.270 11.033 0.522 0.2122 -0.4306 0.1058 +39872TIP3 H131223 1.352 11.060 0.564 0.5424 -0.4287 -0.5335 +39872TIP3 H231224 1.289 10.946 0.487 -0.1617 -0.5615 0.2211 +39873TIP3 OH231225 4.129 10.205 3.265 -0.2389 -0.0576 -0.0718 +39873TIP3 H131226 4.162 10.292 3.288 0.5345 -0.5854 0.9012 +39873TIP3 H231227 4.145 10.198 3.171 -0.0441 0.7402 -0.1134 +39874TIP3 OH231228 3.338 6.367 21.069 -0.7037 -0.1800 -0.1180 +39874TIP3 H131229 3.271 6.299 21.060 -0.4297 -0.2395 -2.1537 +39874TIP3 H231230 3.363 6.364 21.162 -1.8862 -1.6922 0.1962 +39875TIP3 OH231231 1.406 2.271 3.374 -0.0207 0.4569 0.7302 +39875TIP3 H131232 1.313 2.290 3.388 0.0642 -0.3331 2.7873 +39875TIP3 H231233 1.421 2.191 3.424 1.7049 0.3804 0.1464 +39876TIP3 OH231234 1.738 6.814 0.810 0.0171 -0.2968 0.0778 +39876TIP3 H131235 1.786 6.893 0.837 -0.5777 -0.2294 0.9839 +39876TIP3 H231236 1.695 6.839 0.729 1.3017 -0.2862 -0.6402 +39877TIP3 OH231237 6.516 7.663 4.748 0.1214 -0.2837 0.2428 +39877TIP3 H131238 6.517 7.674 4.843 -2.3865 -0.0145 0.3004 +39877TIP3 H231239 6.425 7.640 4.727 0.2035 1.2582 -2.2336 +39878TIP3 OH231240 2.919 5.725 0.864 0.7598 0.3217 0.0211 +39878TIP3 H131241 2.857 5.661 0.899 1.6171 -0.1976 0.5999 +39878TIP3 H231242 2.942 5.691 0.778 -0.1013 0.7643 -0.4055 +39879TIP3 OH231243 3.808 1.773 1.268 0.2473 0.3518 0.2103 +39879TIP3 H131244 3.896 1.811 1.269 1.0880 -1.4762 -0.2640 +39879TIP3 H231245 3.800 1.734 1.181 -1.1692 0.7199 0.1419 +39880TIP3 OH231246 10.413 4.426 0.975 0.0752 0.4617 -0.1187 +39880TIP3 H131247 10.462 4.503 1.004 0.2696 0.0378 0.6884 +39880TIP3 H231248 10.480 4.365 0.945 -0.0699 0.5275 -0.5872 +39881TIP3 OH231249 9.357 3.731 23.325 -0.1408 0.1467 1.1631 +39881TIP3 H131250 9.317 3.786 23.258 0.0688 -2.7873 -1.5831 +39881TIP3 H231251 9.450 3.754 23.322 0.2570 -1.3907 -1.2491 +39882TIP3 OH231252 11.178 4.823 0.229 0.1588 -0.3582 -0.7987 +39882TIP3 H131253 11.086 4.799 0.225 -0.3575 0.8843 1.6140 +39882TIP3 H231254 11.185 4.900 0.171 -0.2812 -0.5350 -1.0936 +39883TIP3 OH231255 9.533 1.016 3.632 -0.3831 0.0154 -0.3569 +39883TIP3 H131256 9.500 0.981 3.549 -1.5730 1.4974 -0.5399 +39883TIP3 H231257 9.518 1.110 3.626 0.0222 0.2078 1.3257 +39884TIP3 OH231258 0.351 9.156 1.419 0.4576 0.9510 -0.1005 +39884TIP3 H131259 0.442 9.179 1.402 -0.2644 2.6582 -2.2354 +39884TIP3 H231260 0.312 9.147 1.331 -1.1575 -0.9659 0.7391 +39885TIP3 OH231261 5.762 10.861 0.851 0.1546 0.4943 -0.0748 +39885TIP3 H131262 5.809 10.944 0.841 1.4073 0.1721 2.4021 +39885TIP3 H231263 5.673 10.886 0.877 0.5861 1.0902 0.8816 +39886TIP3 OH231264 2.300 7.086 21.452 -0.5260 -0.2241 -0.2350 +39886TIP3 H131265 2.272 7.158 21.395 0.2575 -0.1924 -0.5950 +39886TIP3 H231266 2.383 7.115 21.489 -0.8245 -0.4190 0.6158 +39887TIP3 OH231267 8.632 1.973 22.476 -0.1197 0.2969 -0.0617 +39887TIP3 H131268 8.537 1.968 22.488 -0.3269 0.6739 -1.3829 +39887TIP3 H231269 8.667 1.971 22.565 -1.3613 0.2306 0.4539 +39888TIP3 OH231270 2.075 6.778 21.809 0.6619 -0.3326 -0.4861 +39888TIP3 H131271 2.034 6.856 21.845 -1.0411 -1.5437 0.3119 +39888TIP3 H231272 2.154 6.811 21.764 0.0628 1.7950 -0.0822 +39889TIP3 OH231273 10.445 6.852 0.312 -0.5438 0.5089 -0.0637 +39889TIP3 H131274 10.465 6.761 0.290 0.0228 0.9188 -1.3724 +39889TIP3 H231275 10.520 6.881 0.365 -1.0941 0.0076 1.0165 +39890TIP3 OH231276 9.789 7.952 21.879 -0.3882 -0.2422 -0.0973 +39890TIP3 H131277 9.872 7.939 21.833 0.6493 0.0028 1.6256 +39890TIP3 H231278 9.754 7.864 21.891 0.3816 -0.4668 0.5105 +39891TIP3 OH231279 9.428 10.484 23.318 -0.2451 0.1010 -0.0886 +39891TIP3 H131280 9.513 10.462 23.356 -1.2992 -0.6199 2.0419 +39891TIP3 H231281 9.433 10.577 23.299 1.1368 -0.0116 -0.3746 +39892TIP3 OH231282 6.847 4.867 1.976 0.4318 1.0310 0.3764 +39892TIP3 H131283 6.772 4.857 1.916 -0.0382 0.7798 0.9938 +39892TIP3 H231284 6.841 4.958 2.005 0.2413 0.9567 0.5779 +39893TIP3 OH231285 2.307 7.545 4.388 -0.1391 0.6054 -0.2771 +39893TIP3 H131286 2.227 7.577 4.346 -0.5882 -1.4133 -1.1057 +39893TIP3 H231287 2.374 7.610 4.366 -1.2661 1.6826 -0.6389 +39894TIP3 OH231288 3.393 7.995 22.100 -0.2397 -0.2772 0.2201 +39894TIP3 H131289 3.392 7.900 22.088 0.1062 -0.4151 1.2363 +39894TIP3 H231290 3.462 8.011 22.165 0.6748 0.7968 -0.9516 +39895TIP3 OH231291 1.228 8.463 1.192 0.5410 0.3636 0.3624 +39895TIP3 H131292 1.134 8.482 1.188 0.4789 -0.0845 -1.3564 +39895TIP3 H231293 1.240 8.417 1.275 -0.6157 1.1105 0.9709 +39896TIP3 OH231294 8.562 8.939 2.055 -0.1866 0.4946 0.2183 +39896TIP3 H131295 8.586 8.855 2.095 -2.7942 -0.1461 0.6190 +39896TIP3 H231296 8.604 9.005 2.110 0.5664 -0.5024 0.8784 +39897TIP3 OH231297 10.549 5.085 19.809 -0.5778 -0.2507 -0.0641 +39897TIP3 H131298 10.582 5.067 19.721 -1.8956 1.7491 -1.0303 +39897TIP3 H231299 10.619 5.055 19.867 1.4820 0.7649 -1.8771 +39898TIP3 OH231300 9.601 2.453 21.717 -0.0766 0.5530 -0.0226 +39898TIP3 H131301 9.621 2.417 21.631 1.6877 2.2840 -0.4269 +39898TIP3 H231302 9.667 2.415 21.775 0.2051 1.1408 0.0586 +39899TIP3 OH231303 5.821 8.928 21.600 0.5081 0.6931 -0.1160 +39899TIP3 H131304 5.745 8.982 21.580 0.5975 1.0006 0.3658 +39899TIP3 H231305 5.816 8.855 21.538 1.3192 2.1090 -1.9273 +39900TIP3 OH231306 2.187 0.401 4.107 -0.1639 0.1228 0.2783 +39900TIP3 H131307 2.276 0.427 4.082 -0.9220 2.5203 -0.1251 +39900TIP3 H231308 2.191 0.388 4.201 0.5848 0.3116 0.2749 +39901TIP3 OH231309 9.360 0.065 2.104 0.3376 0.1205 -0.0143 +39901TIP3 H131310 9.376 0.136 2.042 1.4749 0.2729 0.4165 +39901TIP3 H231311 9.288 0.015 2.066 0.5375 0.6222 -1.0895 +39902TIP3 OH231312 7.143 0.560 21.086 -0.3321 -0.2148 -0.0770 +39902TIP3 H131313 7.212 0.554 21.152 1.1944 -1.1698 -1.6540 +39902TIP3 H231314 7.174 0.628 21.026 0.3329 -2.0355 -1.9181 +39903TIP3 OH231315 10.514 5.798 3.918 -0.0294 -0.0343 -0.1672 +39903TIP3 H131316 10.524 5.792 3.823 0.5668 1.2668 -0.2073 +39903TIP3 H231317 10.529 5.709 3.949 1.1743 -0.2186 -1.1779 +39904TIP3 OH231318 10.370 1.351 21.043 -0.6739 -0.2124 -0.2082 +39904TIP3 H131319 10.433 1.293 21.000 -2.2249 -0.1654 -2.7010 +39904TIP3 H231320 10.290 1.343 20.991 -0.9485 4.2859 -0.8586 +39905TIP3 OH231321 2.784 3.522 19.782 -0.4816 0.1901 0.3434 +39905TIP3 H131322 2.696 3.561 19.785 -0.3647 0.4007 1.7669 +39905TIP3 H231323 2.828 3.568 19.711 -0.6312 2.0527 1.4087 +39906TIP3 OH231324 3.126 8.597 3.005 0.1866 -0.0063 0.3815 +39906TIP3 H131325 3.188 8.549 3.060 2.2942 -0.6461 -2.2937 +39906TIP3 H231326 3.132 8.688 3.034 1.4286 -0.2811 1.0426 +39907TIP3 OH231327 0.668 4.395 1.500 -0.0085 0.1554 -0.7763 +39907TIP3 H131328 0.740 4.424 1.555 -2.2425 0.0648 2.4767 +39907TIP3 H231329 0.661 4.301 1.516 -0.1486 -0.0646 -2.0009 +39908TIP3 OH231330 2.362 1.601 20.771 -0.1912 -0.4539 0.2984 +39908TIP3 H131331 2.446 1.633 20.806 -0.7106 -0.5046 1.6546 +39908TIP3 H231332 2.300 1.672 20.788 -0.5026 -0.5539 -0.3877 +39909TIP3 OH231333 10.790 6.746 1.023 0.3138 -0.3678 -0.6833 +39909TIP3 H131334 10.741 6.816 0.978 -1.2094 0.4884 2.0704 +39909TIP3 H231335 10.879 6.780 1.028 0.4098 -0.2326 -2.4128 +39910TIP3 OH231336 6.748 9.868 1.332 -0.5551 0.3065 -0.1571 +39910TIP3 H131337 6.814 9.855 1.400 -0.9860 1.2563 0.4732 +39910TIP3 H231338 6.746 9.786 1.283 1.3764 0.3863 -0.4494 +39911TIP3 OH231339 1.065 0.121 21.471 0.6012 0.1654 0.1675 +39911TIP3 H131340 1.073 0.101 21.377 0.1231 0.1863 0.1225 +39911TIP3 H231341 1.057 0.035 21.513 -0.5005 0.2051 0.0620 +39912TIP3 OH231342 9.961 0.360 4.101 0.2512 -0.1499 0.3824 +39912TIP3 H131343 9.870 0.381 4.079 0.7879 0.7131 -1.2135 +39912TIP3 H231344 10.010 0.439 4.076 1.7967 -1.6228 -1.5602 +39913TIP3 OH231345 1.329 2.193 0.150 -0.2219 -0.4802 -0.2591 +39913TIP3 H131346 1.244 2.232 0.169 0.1971 0.2024 0.2724 +39913TIP3 H231347 1.356 2.232 0.066 0.7788 1.4307 0.8927 +39914TIP3 OH231348 9.850 7.188 2.066 -0.0558 -0.2421 0.4624 +39914TIP3 H131349 9.780 7.146 2.114 1.6639 -1.8739 1.6941 +39914TIP3 H231350 9.855 7.277 2.102 -1.7586 0.0732 -0.0103 +39915TIP3 OH231351 6.214 10.575 0.732 -0.2264 0.2589 0.3185 +39915TIP3 H131352 6.309 10.565 0.745 -0.1413 0.0246 -0.4465 +39915TIP3 H231353 6.205 10.658 0.685 -0.3112 -0.2888 -0.6389 +39916TIP3 OH231354 7.190 4.230 1.724 0.1799 0.8496 0.0691 +39916TIP3 H131355 7.133 4.275 1.786 0.5967 0.5612 0.6691 +39916TIP3 H231356 7.220 4.152 1.771 0.9233 0.9028 -0.3047 +39917TIP3 OH231357 9.504 0.215 20.806 -0.2417 0.3523 -0.1948 +39917TIP3 H131358 9.424 0.213 20.752 -0.5113 0.4993 0.1943 +39917TIP3 H231359 9.557 0.285 20.768 0.5346 -0.9345 -1.6137 +39918TIP3 OH231360 2.058 1.375 0.509 0.0687 0.0298 0.2573 +39918TIP3 H131361 2.149 1.349 0.525 -0.2439 -0.3893 1.4796 +39918TIP3 H231362 2.053 1.464 0.542 0.5578 0.8998 -1.8354 +39919TIP3 OH231363 3.245 10.183 2.153 -0.1131 0.1706 0.0982 +39919TIP3 H131364 3.217 10.104 2.106 1.6026 -1.4611 1.6380 +39919TIP3 H231365 3.298 10.232 2.090 -0.3333 -0.4371 -0.5640 +39920TIP3 OH231366 2.016 10.687 2.650 0.1011 -0.3201 -0.4749 +39920TIP3 H131367 2.034 10.733 2.567 -0.9753 -2.1931 -1.8204 +39920TIP3 H231368 2.102 10.654 2.677 0.2924 -0.7072 -1.4997 +39921TIP3 OH231369 2.560 3.325 0.675 -0.3173 -0.1930 -0.8682 +39921TIP3 H131370 2.559 3.420 0.692 0.7545 -0.0980 -1.2344 +39921TIP3 H231371 2.623 3.315 0.604 1.1385 -1.4049 0.5298 +39922TIP3 OH231372 8.994 7.898 19.977 -0.1011 0.1318 0.2265 +39922TIP3 H131373 9.070 7.948 20.008 -1.5285 1.9789 0.9592 +39922TIP3 H231374 8.982 7.927 19.886 -0.2721 0.2967 0.2996 +39923TIP3 OH231375 8.645 3.745 4.390 -0.5809 0.1856 -0.0537 +39923TIP3 H131376 8.737 3.746 4.364 -1.0232 -0.8642 -1.8782 +39923TIP3 H231377 8.636 3.664 4.441 -0.7596 -0.5326 -1.1709 +39924TIP3 OH231378 0.620 7.105 1.493 -0.0228 -0.7782 0.1292 +39924TIP3 H131379 0.645 7.061 1.411 -1.0876 -0.7943 -0.2097 +39924TIP3 H231380 0.524 7.109 1.489 -0.0164 0.3778 0.7825 +39925TIP3 OH231381 9.212 3.529 4.217 -0.4047 0.1845 0.5090 +39925TIP3 H131382 9.271 3.486 4.279 -0.7403 1.8045 2.0286 +39925TIP3 H231383 9.124 3.502 4.245 -0.5658 1.0282 0.8381 +39926TIP3 OH231384 9.696 6.882 21.168 0.3841 0.7111 -0.8876 +39926TIP3 H131385 9.776 6.837 21.141 0.3223 0.4826 -0.6924 +39926TIP3 H231386 9.703 6.969 21.129 0.4853 0.5210 -1.2938 +39927TIP3 OH231387 11.164 6.790 23.480 -0.2890 -0.2141 0.0154 +39927TIP3 H131388 11.218 6.822 23.552 0.3520 1.9650 -1.3452 +39927TIP3 H231389 11.092 6.852 23.474 -0.8635 -0.9234 -0.6162 +39928TIP3 OH231390 5.185 4.331 18.953 -0.3507 -0.3445 -0.1904 +39928TIP3 H131391 5.235 4.374 18.883 0.8834 -0.8081 0.3763 +39928TIP3 H231392 5.154 4.403 19.008 -0.5652 -0.0351 -0.7015 +39929TIP3 OH231393 5.200 6.333 23.213 0.1397 0.1005 0.0882 +39929TIP3 H131394 5.142 6.269 23.253 1.5827 -1.6963 -0.5577 +39929TIP3 H231395 5.190 6.318 23.119 2.9218 -1.5610 -0.0427 +39930TIP3 OH231396 -0.007 7.509 2.886 -0.3022 0.5566 -0.8912 +39930TIP3 H131397 0.046 7.567 2.941 -0.0752 1.1578 -1.7297 +39930TIP3 H231398 0.045 7.430 2.877 -1.2165 -0.4140 1.4443 +39931TIP3 OH231399 10.275 4.968 22.775 -0.2906 -0.0951 -0.1054 +39931TIP3 H131400 10.223 4.955 22.854 -0.8419 -1.7664 -0.6921 +39931TIP3 H231401 10.322 5.050 22.790 -0.0369 -0.5889 2.1257 +39932TIP3 OH231402 7.718 4.451 0.302 0.0003 0.0086 0.6510 +39932TIP3 H131403 7.756 4.364 0.315 1.2275 0.4550 0.1873 +39932TIP3 H231404 7.789 4.511 0.325 -0.9032 0.9021 1.1885 +39933TIP3 OH231405 6.715 0.526 2.014 0.4781 0.4782 -0.3639 +39933TIP3 H131406 6.764 0.575 1.949 -2.5108 1.1087 -2.3622 +39933TIP3 H231407 6.629 0.568 2.016 -1.4121 -2.9716 -0.2409 +39934TIP3 OH231408 10.710 11.322 21.682 0.1568 -0.0360 0.1464 +39934TIP3 H131409 10.728 11.286 21.769 -0.3770 0.6660 0.5586 +39934TIP3 H231410 10.784 11.294 21.628 1.5834 1.2296 1.3311 +39935TIP3 OH231411 5.801 6.647 22.275 0.3708 0.0571 1.0727 +39935TIP3 H131412 5.835 6.729 22.239 -0.9334 0.6756 1.2152 +39935TIP3 H231413 5.751 6.674 22.353 0.6470 -0.9626 1.6162 +39936TIP3 OH231414 9.615 4.020 4.456 -0.1992 0.6847 -0.4078 +39936TIP3 H131415 9.709 4.035 4.467 -0.0688 0.3751 -1.0747 +39936TIP3 H231416 9.606 3.994 4.365 -0.6718 -1.2657 0.1673 +39937TIP3 OH231417 2.290 10.310 21.684 -0.2317 -0.1715 -0.5487 +39937TIP3 H131418 2.354 10.248 21.649 0.5336 1.1042 -1.4925 +39937TIP3 H231419 2.225 10.255 21.728 0.3317 -1.6480 -1.4876 +39938TIP3 OH231420 2.822 5.618 22.675 0.3556 -0.8746 -0.2413 +39938TIP3 H131421 2.900 5.577 22.714 0.0983 -0.9865 0.1598 +39938TIP3 H231422 2.771 5.649 22.750 0.1224 -0.5988 -0.5093 +39939TIP3 OH231423 6.837 3.730 2.043 -0.0066 -0.2473 -0.0410 +39939TIP3 H131424 6.766 3.680 2.084 -0.0637 -2.0103 -2.0899 +39939TIP3 H231425 6.830 3.710 1.950 0.5854 2.9381 -0.8984 +39940TIP3 OH231426 1.987 1.086 1.094 -0.4146 0.2124 0.2570 +39940TIP3 H131427 1.989 1.011 1.155 -1.4029 -0.0613 -0.0325 +39940TIP3 H231428 1.912 1.138 1.123 -0.1576 0.7229 0.0110 +39941TIP3 OH231429 4.390 10.309 21.726 0.2211 -0.4643 -0.2891 +39941TIP3 H131430 4.359 10.325 21.637 1.4846 1.7336 -0.4201 +39941TIP3 H231431 4.311 10.308 21.779 -0.4433 -0.2477 -1.2343 +39942TIP3 OH231432 7.827 9.198 1.129 0.6620 0.9194 -0.2993 +39942TIP3 H131433 7.794 9.136 1.064 1.5495 -0.2150 0.2995 +39942TIP3 H231434 7.836 9.146 1.209 -0.8002 2.3709 0.8814 +39943TIP3 OH231435 4.997 2.612 20.770 -0.1163 -0.0735 -0.0933 +39943TIP3 H131436 5.073 2.604 20.828 -0.4847 1.1107 0.6029 +39943TIP3 H231437 5.018 2.556 20.695 1.9007 0.9769 -0.3944 +39944TIP3 OH231438 1.638 5.671 0.484 -0.4089 0.2236 1.0536 +39944TIP3 H131439 1.716 5.670 0.428 -0.3628 -1.2767 1.0932 +39944TIP3 H231440 1.667 5.713 0.565 -0.4115 2.2021 0.0959 +39945TIP3 OH231441 10.571 4.568 21.737 0.1442 -0.0879 0.2694 +39945TIP3 H131442 10.624 4.501 21.694 0.4278 -0.4015 1.0944 +39945TIP3 H231443 10.529 4.615 21.664 2.9330 1.3661 -0.5209 +39946TIP3 OH231444 7.579 0.219 1.982 0.6155 -0.0185 -0.6678 +39946TIP3 H131445 7.540 0.165 1.913 0.6492 -0.7522 -0.1238 +39946TIP3 H231446 7.518 0.292 1.993 0.2544 -0.2702 -0.9851 +39947TIP3 OH231447 1.860 0.867 1.281 -0.5356 0.2432 -0.3079 +39947TIP3 H131448 1.925 0.796 1.277 -1.6850 -0.8962 0.4656 +39947TIP3 H231449 1.797 0.845 1.213 -1.2638 0.1192 0.3910 +39948TIP3 OH231450 1.646 10.117 20.363 -0.0419 1.0449 0.0615 +39948TIP3 H131451 1.568 10.137 20.415 0.3595 0.4318 0.9302 +39948TIP3 H231452 1.639 10.023 20.345 1.4571 0.5157 1.8799 +39949TIP3 OH231453 8.930 4.113 1.105 0.1097 0.1278 0.1022 +39949TIP3 H131454 8.840 4.138 1.127 0.4474 0.8848 0.6638 +39949TIP3 H231455 8.924 4.082 1.014 -0.4865 1.4694 -0.3477 +39950TIP3 OH231456 6.527 11.608 0.605 -0.1623 0.8796 0.5733 +39950TIP3 H131457 6.541 11.583 0.696 0.8905 1.1913 0.5070 +39950TIP3 H231458 6.485 11.694 0.609 -1.9477 0.0490 0.7705 +39951TIP3 OH231459 7.212 5.492 2.289 0.4620 0.3530 0.0619 +39951TIP3 H131460 7.291 5.532 2.326 0.0180 -0.7078 2.2981 +39951TIP3 H231461 7.140 5.528 2.341 -0.2623 -0.6745 -0.2094 +39952TIP3 OH231462 2.670 6.736 0.487 -0.4076 -0.1995 0.2603 +39952TIP3 H131463 2.759 6.746 0.519 -0.3128 -0.4630 0.0790 +39952TIP3 H231464 2.648 6.821 0.449 -0.1795 -0.1875 0.1581 +39953TIP3 OH231465 2.879 0.615 0.368 -0.4318 0.4601 -0.5444 +39953TIP3 H131466 2.889 0.684 0.434 -0.8889 0.7119 -0.7295 +39953TIP3 H231467 2.949 0.633 0.305 -1.4956 1.7526 -1.4371 +39954TIP3 OH231468 0.045 6.720 1.884 -0.1665 -0.1103 -0.0553 +39954TIP3 H131469 0.013 6.750 1.969 1.6263 -0.9447 0.9725 +39954TIP3 H231470 0.070 6.629 1.898 -1.6216 -0.8680 -2.0182 +39955TIP3 OH231471 9.235 7.905 22.205 0.0931 -0.5042 0.6605 +39955TIP3 H131472 9.194 7.819 22.199 0.4257 -0.6591 0.5614 +39955TIP3 H231473 9.165 7.967 22.185 -0.7704 -0.5909 3.1028 +39956TIP3 OH231474 5.639 7.325 22.914 0.2020 0.2297 0.2465 +39956TIP3 H131475 5.545 7.338 22.930 0.1715 -0.5088 0.6969 +39956TIP3 H231476 5.659 7.383 22.841 -1.0041 -0.9657 -1.0958 +39957TIP3 OH231477 8.964 3.274 22.670 -0.0067 -0.2031 0.0981 +39957TIP3 H131478 8.882 3.321 22.654 -1.1066 -2.4165 -1.1002 +39957TIP3 H231479 9.020 3.298 22.596 -0.2480 -0.1703 -0.0729 +39958TIP3 OH231480 1.758 8.355 2.869 -0.3777 0.1940 -0.0704 +39958TIP3 H131481 1.787 8.442 2.898 -0.1978 -0.2185 1.0505 +39958TIP3 H231482 1.833 8.298 2.887 -0.9224 -0.4020 0.3638 +39959TIP3 OH231483 1.584 10.633 20.441 -0.5270 0.3259 -0.4286 +39959TIP3 H131484 1.555 10.724 20.441 0.7411 0.8055 1.6636 +39959TIP3 H231485 1.594 10.611 20.534 -0.5396 -1.8698 -0.8888 +39960TIP3 OH231486 10.127 1.569 1.131 0.5370 -0.2224 0.1230 +39960TIP3 H131487 10.140 1.474 1.133 0.3707 -0.2415 0.5232 +39960TIP3 H231488 10.049 1.584 1.185 0.1699 0.0841 -0.4875 +39961TIP3 OH231489 2.882 7.324 20.098 0.0675 -0.1956 0.1022 +39961TIP3 H131490 2.931 7.405 20.087 -0.8669 0.8707 2.8619 +39961TIP3 H231491 2.792 7.352 20.111 -0.8180 -1.9250 -1.7160 +39962TIP3 OH231492 9.867 3.346 21.150 -0.1264 -0.4665 -0.4278 +39962TIP3 H131493 9.864 3.432 21.109 -1.9965 0.5743 1.7237 +39962TIP3 H231494 9.817 3.355 21.230 -0.3261 -3.5628 -0.0712 +39963TIP3 OH231495 2.961 3.424 0.301 -0.0942 0.2559 0.6860 +39963TIP3 H131496 3.010 3.498 0.338 1.8126 0.4129 -1.8991 +39963TIP3 H231497 2.986 3.350 0.357 0.8709 0.8937 1.1382 +39964TIP3 OH231498 3.562 9.755 23.021 -0.2278 0.0955 -0.0579 +39964TIP3 H131499 3.482 9.703 23.026 -0.4231 0.4858 2.1289 +39964TIP3 H231500 3.532 9.842 22.995 -0.3803 -0.0327 -0.3072 +39965TIP3 OH231501 10.934 0.257 21.247 0.2228 0.0277 0.3629 +39965TIP3 H131502 10.978 0.312 21.312 0.0844 2.5003 -1.4572 +39965TIP3 H231503 11.004 0.230 21.187 0.9532 -4.8548 2.9344 +39966TIP3 OH231504 7.280 1.562 2.161 -0.1302 0.2208 0.3454 +39966TIP3 H131505 7.274 1.605 2.076 -0.7250 -0.1609 0.1902 +39966TIP3 H231506 7.252 1.472 2.145 2.5957 -0.7238 0.3416 +39967TIP3 OH231507 7.032 5.441 20.991 -0.0917 0.1889 -0.1548 +39967TIP3 H131508 7.053 5.359 21.035 1.6526 0.7022 0.0369 +39967TIP3 H231509 7.006 5.415 20.903 -1.2138 -0.6601 0.3925 +39968TIP3 OH231510 11.586 1.517 2.653 0.9834 0.1238 -0.0974 +39968TIP3 H131511 11.628 1.603 2.652 1.6955 -0.2076 0.4408 +39968TIP3 H231512 11.584 1.492 2.745 0.9670 -0.5282 -0.2700 +39969TIP3 OH231513 4.613 3.071 2.175 -0.1004 -0.1769 0.1728 +39969TIP3 H131514 4.606 3.156 2.218 -0.6832 0.2708 -0.7790 +39969TIP3 H231515 4.707 3.055 2.167 0.0132 0.7161 -0.2922 +39970TIP3 OH231516 2.383 2.951 3.102 0.4013 -0.0619 -0.0007 +39970TIP3 H131517 2.400 3.045 3.110 -0.9838 0.1099 1.5339 +39970TIP3 H231518 2.388 2.933 3.008 0.7959 1.5243 -0.3009 +39971TIP3 OH231519 11.283 2.500 0.971 -0.2549 0.2016 0.2482 +39971TIP3 H131520 11.330 2.485 0.889 0.4719 2.7381 0.1207 +39971TIP3 H231521 11.351 2.519 1.035 -0.9596 1.4290 0.6629 +39972TIP3 OH231522 5.803 10.465 22.278 0.5394 0.2630 0.1745 +39972TIP3 H131523 5.778 10.388 22.329 -1.0296 0.3770 -0.3766 +39972TIP3 H231524 5.898 10.470 22.288 0.5985 -1.3593 0.7586 +39973TIP3 OH231525 5.261 7.409 0.648 0.8918 -0.3257 -0.3098 +39973TIP3 H131526 5.207 7.336 0.616 1.1007 0.1355 -1.7756 +39973TIP3 H231527 5.322 7.426 0.577 -0.8052 2.9616 -1.1548 +39974TIP3 OH231528 5.089 4.162 23.257 0.0228 -0.4506 0.1139 +39974TIP3 H131529 5.127 4.171 23.344 1.5309 -0.9961 -0.4472 +39974TIP3 H231530 5.063 4.250 23.232 -2.5370 -0.5829 1.9763 +39975TIP3 OH231531 11.141 3.799 1.061 -0.2675 0.0081 -0.2425 +39975TIP3 H131532 11.176 3.719 1.101 0.3861 0.5303 0.2446 +39975TIP3 H231533 11.205 3.866 1.082 -0.7943 0.6557 -0.6864 +39976TIP3 OH231534 5.400 5.999 1.096 0.1877 -0.2998 0.0540 +39976TIP3 H131535 5.408 6.021 1.189 -0.4727 -0.4406 0.1502 +39976TIP3 H231536 5.464 6.056 1.052 -0.9233 1.2597 0.3810 +39977TIP3 OH231537 8.413 5.336 2.559 -0.1179 -0.2658 0.0239 +39977TIP3 H131538 8.490 5.319 2.613 -0.6116 0.6867 1.0685 +39977TIP3 H231539 8.361 5.398 2.610 -1.8084 -1.2426 -0.4366 +39978TIP3 OH231540 1.072 10.841 22.854 -0.3679 -0.3167 -0.2850 +39978TIP3 H131541 1.028 10.896 22.790 0.1856 -1.5271 -1.7838 +39978TIP3 H231542 1.154 10.886 22.873 -0.0126 -0.5109 -1.3340 +39979TIP3 OH231543 1.434 10.499 3.030 -0.1947 -0.6999 0.0642 +39979TIP3 H131544 1.423 10.530 3.120 0.9046 -1.5360 0.5082 +39979TIP3 H231545 1.359 10.535 2.983 1.6579 3.9347 0.1529 +39980TIP3 OH231546 9.393 3.105 2.663 -0.1515 0.1276 0.0773 +39980TIP3 H131547 9.302 3.105 2.695 -0.6069 0.6577 -1.1410 +39980TIP3 H231548 9.398 3.183 2.607 1.2561 0.4777 0.6438 +39981TIP3 OH231549 6.771 6.939 20.610 0.1598 -0.1429 0.2526 +39981TIP3 H131550 6.840 7.000 20.635 -1.2752 1.8183 -0.3057 +39981TIP3 H231551 6.690 6.989 20.621 -1.2890 -2.5291 1.5236 +39982TIP3 OH231552 10.057 2.762 3.579 -0.4300 0.1917 -0.0628 +39982TIP3 H131553 9.964 2.739 3.572 -0.3547 0.0825 -0.7353 +39982TIP3 H231554 10.064 2.846 3.533 0.0857 -0.5459 -1.3426 +39983TIP3 OH231555 1.087 9.901 22.487 0.1835 0.5469 -0.2807 +39983TIP3 H131556 1.181 9.915 22.502 0.4635 -2.0152 0.9196 +39983TIP3 H231557 1.083 9.849 22.407 -0.3072 1.3696 -0.8053 +39984TIP3 OH231558 0.353 10.123 0.089 -0.1684 -0.2432 -0.2842 +39984TIP3 H131559 0.295 10.174 0.033 0.4574 -0.0027 -0.7231 +39984TIP3 H231560 0.296 10.089 0.158 -0.5618 1.2322 0.1549 +39985TIP3 OH231561 1.711 0.846 1.053 -0.2256 0.0492 -0.0655 +39985TIP3 H131562 1.629 0.803 1.031 -0.2533 -0.8873 1.7444 +39985TIP3 H231563 1.686 0.936 1.073 -0.5023 0.3055 -1.4300 +39986TIP3 OH231564 0.467 4.500 3.407 -0.3683 0.2250 0.0867 +39986TIP3 H131565 0.463 4.555 3.485 0.4937 -0.1336 0.3866 +39986TIP3 H231566 0.376 4.498 3.375 -0.6921 0.5329 0.9611 +39987TIP3 OH231567 2.664 8.554 22.445 0.4013 0.1556 0.5419 +39987TIP3 H131568 2.687 8.462 22.456 -1.1509 -0.1122 1.9513 +39987TIP3 H231569 2.715 8.600 22.512 1.1258 0.3411 -0.1171 +39988TIP3 OH231570 11.454 10.046 3.462 0.0991 -0.4397 -0.3402 +39988TIP3 H131571 11.478 9.955 3.478 -0.2820 -0.3632 0.7517 +39988TIP3 H231572 11.361 10.042 3.437 0.5734 -0.5145 -2.1956 +39989TIP3 OH231573 9.159 10.685 21.422 0.2714 -0.1184 -0.0110 +39989TIP3 H131574 9.145 10.744 21.348 -0.7034 -2.1321 -1.5393 +39989TIP3 H231575 9.252 10.694 21.442 0.0989 2.0419 -0.0501 +39990TIP3 OH231576 1.638 7.424 19.032 -0.7036 -0.1504 -0.2238 +39990TIP3 H131577 1.546 7.418 19.059 -1.0235 -0.1320 -1.2644 +39990TIP3 H231578 1.672 7.336 19.044 -1.2065 -0.4607 -1.0018 +39991TIP3 OH231579 8.254 11.104 19.826 -0.4696 -0.8707 -0.0626 +39991TIP3 H131580 8.219 11.015 19.823 -0.8069 -0.7283 -0.4290 +39991TIP3 H231581 8.178 11.160 19.809 -0.5556 -0.4367 1.5813 +39992TIP3 OH231582 0.048 6.208 19.692 0.1852 -0.0433 0.6435 +39992TIP3 H131583 -0.042 6.190 19.719 -0.1845 0.2462 -0.3211 +39992TIP3 H231584 0.096 6.223 19.773 -0.8363 0.6691 1.1366 +39993TIP3 OH231585 9.248 11.309 20.360 -0.1730 0.2030 0.5349 +39993TIP3 H131586 9.275 11.377 20.299 -0.5193 0.6187 0.8462 +39993TIP3 H231587 9.320 11.304 20.423 0.5777 -0.7941 -0.3445 +39994TIP3 OH231588 9.710 5.175 22.136 0.0728 -0.0895 0.3652 +39994TIP3 H131589 9.678 5.085 22.125 0.6933 -0.3654 0.7604 +39994TIP3 H231590 9.742 5.200 22.049 0.3620 -0.4359 0.3692 +39995TIP3 OH231591 2.207 8.846 20.967 -0.4575 -0.4057 0.1923 +39995TIP3 H131592 2.271 8.825 20.899 -0.0836 0.3823 0.2875 +39995TIP3 H231593 2.260 8.861 21.046 -0.7796 -0.1030 0.3572 +39996TIP3 OH231594 10.161 4.601 21.705 -0.0284 0.1550 0.6921 +39996TIP3 H131595 10.093 4.590 21.771 -0.2349 -0.7536 0.3499 +39996TIP3 H231596 10.238 4.628 21.754 -0.5641 0.9421 1.1122 +39997TIP3 OH231597 10.733 2.175 0.156 -0.2646 -0.2131 0.6038 +39997TIP3 H131598 10.706 2.153 0.246 -1.6390 0.8846 0.4907 +39997TIP3 H231599 10.773 2.262 0.164 -1.0923 0.2253 0.0478 +39998TIP3 OH231600 1.491 5.062 20.818 -0.3973 -0.1566 0.0706 +39998TIP3 H131601 1.436 5.140 20.812 0.9096 0.6852 -2.3331 +39998TIP3 H231602 1.508 5.052 20.912 -2.3255 1.1551 0.6323 +39999TIP3 OH231603 10.193 3.899 3.925 -0.3490 -0.2306 0.5117 +39999TIP3 H131604 10.125 3.833 3.921 -2.0891 1.5169 -0.4827 +39999TIP3 H231605 10.149 3.978 3.957 0.9729 1.1914 -0.9410 +40000TIP3 OH231606 9.195 7.587 0.416 0.0199 -0.2315 -0.2260 +40000TIP3 H131607 9.281 7.556 0.443 0.3425 1.4667 0.8631 +40000TIP3 H231608 9.198 7.588 0.320 0.4744 -2.0872 -0.2657 +40001TIP3 OH231609 9.197 0.241 20.753 -0.0063 0.0958 0.2540 +40001TIP3 H131610 9.238 0.231 20.667 -1.2503 -2.1985 -0.1407 +40001TIP3 H231611 9.143 0.163 20.764 -1.0493 1.0259 2.5059 +40002TIP3 OH231612 10.985 6.606 3.981 -0.1699 0.3269 0.1663 +40002TIP3 H131613 10.981 6.644 3.893 -1.2533 1.0915 0.5154 +40002TIP3 H231614 11.015 6.516 3.967 -0.2750 0.4526 -0.9857 +40003TIP3 OH231615 4.450 7.091 1.529 0.5459 0.5184 -0.3471 +40003TIP3 H131616 4.533 7.060 1.492 0.3502 1.6280 -1.7596 +40003TIP3 H231617 4.473 7.171 1.576 0.1845 1.2698 -1.4063 +40004TIP3 OH231618 7.812 10.139 21.860 0.1440 -0.5600 0.0548 +40004TIP3 H131619 7.859 10.116 21.779 1.1746 -0.2111 0.5300 +40004TIP3 H231620 7.882 10.157 21.923 -0.6482 -0.7456 1.0043 +40005TIP3 OH231621 3.695 1.079 21.670 -0.2303 0.4698 0.4008 +40005TIP3 H131622 3.756 1.153 21.675 -0.0749 0.3056 1.2512 +40005TIP3 H231623 3.648 1.081 21.754 -1.0806 0.3242 -0.0626 +40006TIP3 OH231624 5.766 8.117 3.256 -0.4522 0.4776 0.3796 +40006TIP3 H131625 5.721 8.054 3.199 0.2316 -1.0162 1.4114 +40006TIP3 H231626 5.732 8.097 3.344 1.1983 0.2171 0.9962 +40007TIP3 OH231627 4.639 10.369 0.487 -0.0955 0.5063 0.6832 +40007TIP3 H131628 4.598 10.319 0.416 -1.1773 3.1619 -0.7076 +40007TIP3 H231629 4.572 10.373 0.555 -0.6830 1.4492 0.0773 +40008TIP3 OH231630 0.389 1.918 0.556 0.2428 0.2920 -0.5294 +40008TIP3 H131631 0.462 1.941 0.499 -0.2261 -0.1311 -1.3355 +40008TIP3 H231632 0.402 1.970 0.635 -0.1437 2.4212 -1.7884 +40009TIP3 OH231633 9.295 3.200 22.019 -0.3321 -0.3195 0.4490 +40009TIP3 H131634 9.385 3.217 22.049 0.2319 -1.2769 -0.5988 +40009TIP3 H231635 9.254 3.152 22.090 1.1977 -3.2024 -0.4586 +40010TIP3 OH231636 7.036 8.985 0.029 0.8663 0.5362 -0.0895 +40010TIP3 H131637 6.977 9.033 -0.028 -0.9644 -0.8668 0.5199 +40010TIP3 H231638 7.035 9.034 0.111 -1.4033 -0.6818 0.7030 +40011TIP3 OH231639 2.907 10.374 1.413 -0.3396 -0.0889 -0.4712 +40011TIP3 H131640 2.888 10.287 1.379 0.1558 -0.1046 -0.7305 +40011TIP3 H231641 2.896 10.432 1.338 -0.7495 0.0854 -0.2796 +40012TIP3 OH231642 10.077 11.104 2.750 0.1912 0.5526 -0.6528 +40012TIP3 H131643 10.035 11.190 2.748 0.5340 0.7247 -0.5261 +40012TIP3 H231644 10.073 11.073 2.659 -2.2506 -0.4420 -0.2915 +40013TIP3 OH231645 7.035 9.545 20.503 0.0038 0.0117 -0.2256 +40013TIP3 H131646 6.957 9.495 20.527 -1.0112 1.6561 0.0809 +40013TIP3 H231647 7.010 9.636 20.519 2.3566 0.5281 0.8630 +40014TIP3 OH231648 6.092 4.532 1.879 0.3969 0.1596 0.4713 +40014TIP3 H131649 6.180 4.541 1.843 0.6656 -1.5674 0.6155 +40014TIP3 H231650 6.039 4.593 1.828 1.0059 -1.3049 -2.0493 +40015TIP3 OH231651 8.534 0.056 22.686 -0.0775 0.0682 0.2169 +40015TIP3 H131652 8.588 0.071 22.764 -0.6225 -0.6467 0.7414 +40015TIP3 H231653 8.511 0.144 22.655 -1.5800 0.3860 2.0794 +40016TIP3 OH231654 10.485 9.114 2.335 0.0592 -0.1577 0.7541 +40016TIP3 H131655 10.467 9.132 2.243 -1.3204 -0.8175 0.8781 +40016TIP3 H231656 10.557 9.051 2.333 -0.7572 -1.0984 0.0732 +40017TIP3 OH231657 8.214 7.376 20.420 -0.2747 0.1805 -0.5310 +40017TIP3 H131658 8.263 7.298 20.391 0.5564 -0.3236 2.0007 +40017TIP3 H231659 8.134 7.341 20.459 -0.3447 0.6545 -0.2381 +40018TIP3 OH231660 8.364 6.473 21.783 -0.4093 0.1769 -0.0739 +40018TIP3 H131661 8.403 6.387 21.794 1.1321 0.7708 -0.6248 +40018TIP3 H231662 8.321 6.469 21.697 -1.6776 -0.5046 0.5691 +40019TIP3 OH231663 11.633 9.352 22.319 0.1588 0.1564 0.7271 +40019TIP3 H131664 11.664 9.417 22.255 0.2752 -1.5055 -0.9922 +40019TIP3 H231665 11.549 9.386 22.348 -0.5798 0.2921 -1.4089 +40020TIP3 OH231666 3.428 9.184 23.010 0.6808 0.0150 0.0311 +40020TIP3 H131667 3.464 9.268 22.983 1.7301 -0.3705 0.2005 +40020TIP3 H231668 3.503 9.125 23.011 -0.3005 -1.3788 -1.7944 +40021TIP3 OH231669 6.671 8.477 20.980 -0.0850 0.0713 -0.1360 +40021TIP3 H131670 6.690 8.383 20.988 -1.4002 -0.1477 0.7529 +40021TIP3 H231671 6.705 8.514 21.062 -0.5351 0.1905 -0.0034 +40022TIP3 OH231672 1.379 6.522 20.807 0.1104 -0.0617 -0.4365 +40022TIP3 H131673 1.353 6.456 20.872 3.4981 -2.3284 -1.1514 +40022TIP3 H231674 1.346 6.487 20.724 -1.0027 0.9574 -0.4539 +40023TIP3 OH231675 8.846 9.283 0.261 0.1445 -0.4433 -0.1754 +40023TIP3 H131676 8.761 9.256 0.297 -1.4383 1.4107 -2.2618 +40023TIP3 H231677 8.896 9.313 0.337 -1.4757 -0.5339 0.9817 +40024TIP3 OH231678 9.794 6.708 2.762 -0.4923 -0.2363 0.6631 +40024TIP3 H131679 9.791 6.632 2.704 -1.9806 -0.2686 0.7335 +40024TIP3 H231680 9.744 6.775 2.716 1.9734 1.2293 -0.0499 +40025TIP3 OH231681 6.125 11.151 0.842 0.2249 0.0573 -0.3762 +40025TIP3 H131682 6.201 11.141 0.899 -0.8296 1.8553 1.5094 +40025TIP3 H231683 6.126 11.244 0.818 -1.5909 0.2177 0.0567 +40026TIP3 OH231684 8.954 1.327 1.600 -0.1177 0.5262 -0.1731 +40026TIP3 H131685 9.008 1.249 1.609 0.9096 0.8905 -2.5156 +40026TIP3 H231686 8.871 1.296 1.566 -0.0548 0.3672 -0.1795 +40027TIP3 OH231687 4.790 4.973 21.383 0.1213 0.6076 0.1355 +40027TIP3 H131688 4.862 5.024 21.345 0.4928 0.1840 0.2677 +40027TIP3 H231689 4.828 4.932 21.461 -0.0403 -0.2568 -0.2349 +40028TIP3 OH231690 8.528 5.322 21.590 -0.3318 0.5600 -0.3823 +40028TIP3 H131691 8.506 5.398 21.537 1.2665 1.0306 -0.4153 +40028TIP3 H231692 8.484 5.249 21.547 -0.5982 1.2287 -1.2683 +40029TIP3 OH231693 7.499 6.543 19.790 -0.1542 -0.2509 0.2578 +40029TIP3 H131694 7.494 6.634 19.762 -0.3463 -0.0599 0.8888 +40029TIP3 H231695 7.408 6.517 19.803 -0.0305 0.1132 2.0648 +40030TIP3 OH231696 0.585 4.532 22.692 0.2627 0.3661 0.3389 +40030TIP3 H131697 0.627 4.588 22.756 1.7324 -0.1158 -0.1751 +40030TIP3 H231698 0.597 4.577 22.608 -0.1643 0.1715 0.1658 +40031TIP3 OH231699 0.868 4.464 0.026 -0.0471 0.4732 -0.7680 +40031TIP3 H131700 0.921 4.461 0.106 -0.7392 0.2433 -0.3078 +40031TIP3 H231701 0.886 4.381 -0.018 0.1507 0.4953 -0.7298 +40032TIP3 OH231702 6.265 0.850 4.189 -0.0198 -0.6043 -0.5857 +40032TIP3 H131703 6.348 0.882 4.154 1.8541 -1.7459 2.4554 +40032TIP3 H231704 6.259 0.760 4.157 0.1519 -0.6830 -0.3933 +40033TIP3 OH231705 5.734 4.951 0.836 -0.0414 -0.0054 0.3112 +40033TIP3 H131706 5.798 4.894 0.878 -0.8265 -0.5392 0.8010 +40033TIP3 H231707 5.767 4.962 0.747 1.7331 1.2812 1.0811 +40034TIP3 OH231708 11.036 6.990 3.313 0.0797 -0.2800 0.3385 +40034TIP3 H131709 11.072 7.079 3.313 1.4424 -0.8034 -0.0204 +40034TIP3 H231710 10.992 6.982 3.228 -0.8594 0.3323 0.7414 +40035TIP3 OH231711 5.338 4.833 20.521 -0.3673 -0.1719 0.1992 +40035TIP3 H131712 5.282 4.809 20.594 0.6671 -2.9427 0.2073 +40035TIP3 H231713 5.303 4.784 20.446 -0.3178 1.2005 -0.7659 +40036TIP3 OH231714 1.210 2.933 20.196 0.3533 -0.1709 0.2657 +40036TIP3 H131715 1.139 2.893 20.145 0.7653 0.0742 -0.5152 +40036TIP3 H231716 1.284 2.874 20.184 0.5278 0.0270 0.3639 +40037TIP3 OH231717 6.589 3.429 19.254 0.1246 0.6319 -0.4085 +40037TIP3 H131718 6.525 3.500 19.252 -0.4714 0.1215 0.0697 +40037TIP3 H231719 6.637 3.442 19.336 -1.2641 -0.5754 0.6725 +40038TIP3 OH231720 10.469 1.414 1.249 -0.1105 -0.5102 0.5104 +40038TIP3 H131721 10.560 1.397 1.225 0.1541 -0.6065 1.5451 +40038TIP3 H231722 10.447 1.345 1.312 -1.0585 -0.7764 -0.0942 +40039TIP3 OH231723 6.959 5.496 21.876 -0.0071 0.5985 0.1668 +40039TIP3 H131724 7.021 5.426 21.895 -1.9407 -1.7399 -1.4919 +40039TIP3 H231725 6.887 5.481 21.938 -0.3916 1.1816 -0.1306 +40040TIP3 OH231726 2.820 8.365 20.379 0.6120 0.5798 0.4280 +40040TIP3 H131727 2.847 8.356 20.287 -0.4071 -1.1172 0.2632 +40040TIP3 H231728 2.782 8.281 20.401 0.8980 0.9455 2.4660 +40041TIP3 OH231729 10.956 9.486 3.942 -0.1722 0.1846 0.1853 +40041TIP3 H131730 10.903 9.497 4.021 -0.4124 0.6710 -0.0372 +40041TIP3 H231731 10.951 9.571 3.898 0.7929 0.2322 0.1565 +40042TIP3 OH231732 4.628 10.911 2.769 0.4484 -0.6592 0.0686 +40042TIP3 H131733 4.654 10.909 2.677 0.6367 -1.3742 0.1301 +40042TIP3 H231734 4.627 11.003 2.792 -0.0592 -0.4431 -0.7816 +40043TIP3 OH231735 9.269 3.577 20.753 0.2540 -0.6457 -0.6320 +40043TIP3 H131736 9.196 3.597 20.811 0.1135 1.7419 -1.5411 +40043TIP3 H231737 9.341 3.554 20.812 0.0412 1.4503 0.5096 +40044TIP3 OH231738 7.001 0.906 0.145 -0.8156 -0.4564 -0.3437 +40044TIP3 H131739 6.949 0.857 0.082 -1.5515 -0.0620 -0.0571 +40044TIP3 H231740 7.033 0.840 0.206 -1.0503 -0.6959 -0.4790 +40045TIP3 OH231741 10.802 8.982 20.600 0.1723 0.0503 0.3139 +40045TIP3 H131742 10.880 8.973 20.654 0.0154 -0.4185 0.4606 +40045TIP3 H231743 10.829 8.952 20.513 0.5272 1.1464 0.0367 +40046TIP3 OH231744 7.440 0.487 22.205 -0.4611 0.1002 0.1448 +40046TIP3 H131745 7.374 0.555 22.214 -1.7347 -0.7741 -2.0034 +40046TIP3 H231746 7.487 0.508 22.124 -0.0409 -0.8736 0.1089 +40047TIP3 OH231747 8.367 10.492 1.972 0.1184 0.2289 0.3552 +40047TIP3 H131748 8.273 10.475 1.977 -0.1825 0.7703 -2.0935 +40047TIP3 H231749 8.387 10.539 2.053 -1.2461 -1.7289 1.9278 +40048TIP3 OH231750 2.535 10.153 20.529 -0.2281 0.1005 -0.1192 +40048TIP3 H131751 2.449 10.122 20.558 0.1119 0.5049 1.3934 +40048TIP3 H231752 2.518 10.192 20.443 -1.2712 -1.1579 -0.5196 +40049TIP3 OH231753 1.228 6.746 20.559 0.6922 0.0178 -0.0506 +40049TIP3 H131754 1.227 6.790 20.474 -0.4393 -0.4388 -0.2973 +40049TIP3 H231755 1.139 6.757 20.593 0.9977 -0.2182 0.8610 +40050TIP3 OH231756 8.725 7.449 0.621 0.2670 -0.0491 0.3171 +40050TIP3 H131757 8.701 7.358 0.636 1.2920 -0.3844 0.0447 +40050TIP3 H231758 8.663 7.479 0.555 2.1487 -1.7116 -2.4337 +40051TIP3 OH231759 2.701 8.873 21.981 -0.7415 0.7580 -0.2997 +40051TIP3 H131760 2.726 8.832 21.898 -1.2956 -0.6693 0.2071 +40051TIP3 H231761 2.632 8.935 21.958 -1.1966 0.0593 -0.8494 +40052TIP3 OH231762 10.334 6.689 21.977 0.2285 0.1921 0.1202 +40052TIP3 H131763 10.263 6.644 21.931 -0.6186 1.0308 0.5860 +40052TIP3 H231764 10.409 6.680 21.918 -0.7574 0.9843 -1.3314 +40053TIP3 OH231765 8.450 0.131 2.810 -0.4660 0.2293 -0.3266 +40053TIP3 H131766 8.470 0.077 2.733 1.0702 -0.3078 0.4075 +40053TIP3 H231767 8.469 0.074 2.885 -2.0444 0.7063 0.4781 +40054TIP3 OH231768 11.663 5.952 2.578 -0.1383 -0.0665 0.7881 +40054TIP3 H131769 11.757 5.941 2.591 -0.1005 -0.2437 0.3734 +40054TIP3 H231770 11.629 5.863 2.576 -0.1397 -0.0527 -0.3074 +40055TIP3 OH231771 3.036 9.391 1.449 -0.5087 0.3554 0.2120 +40055TIP3 H131772 3.093 9.457 1.409 -1.1535 -0.4015 -2.0728 +40055TIP3 H231773 3.005 9.339 1.376 -1.9330 -1.0048 1.7208 +40056TIP3 OH231774 11.094 1.329 3.023 -0.1944 0.4798 0.4787 +40056TIP3 H131775 11.146 1.341 3.102 -0.1372 0.9786 0.3712 +40056TIP3 H231776 11.095 1.415 2.980 1.5725 -0.2842 -1.1757 +40057TIP3 OH231777 7.641 0.756 1.287 0.1873 0.6123 0.1568 +40057TIP3 H131778 7.669 0.664 1.284 -2.6685 -0.3273 0.0587 +40057TIP3 H231779 7.611 0.768 1.377 -1.1845 0.8799 -0.3235 +40058TIP3 OH231780 1.258 3.196 0.155 0.2240 0.5450 0.4204 +40058TIP3 H131781 1.265 3.108 0.118 0.1103 1.5707 -2.2579 +40058TIP3 H231782 1.163 3.214 0.156 0.2988 0.9551 0.1767 +40059TIP3 OH231783 4.305 1.938 1.465 0.0732 -0.4959 0.1369 +40059TIP3 H131784 4.315 1.889 1.383 1.0769 1.8278 -1.2350 +40059TIP3 H231785 4.383 1.993 1.470 -0.2132 -0.2163 2.4281 +40060TIP3 OH231786 10.243 6.145 3.949 0.0819 -0.1579 -0.3208 +40060TIP3 H131787 10.221 6.238 3.958 0.6803 -0.0250 -0.1588 +40060TIP3 H231788 10.189 6.101 4.015 0.1681 0.1356 -0.0500 +40061TIP3 OH231789 8.372 6.834 3.082 -0.2201 -0.2805 0.0704 +40061TIP3 H131790 8.286 6.794 3.069 -0.4098 0.7073 -2.0536 +40061TIP3 H231791 8.354 6.927 3.096 0.5203 0.0175 -0.8906 +40062TIP3 OH231792 4.829 7.441 3.249 -0.7006 -0.1213 0.0133 +40062TIP3 H131793 4.750 7.479 3.289 -0.5379 0.2269 0.0155 +40062TIP3 H231794 4.800 7.409 3.164 -1.4089 -2.3231 1.0330 +40063TIP3 OH231795 7.755 6.168 23.529 -0.7538 0.3556 -0.1893 +40063TIP3 H131796 7.772 6.155 23.435 -0.6034 0.4103 -0.1707 +40063TIP3 H231797 7.727 6.082 23.561 -0.1384 0.1714 -0.1420 +40064TIP3 OH231798 1.357 4.084 3.241 -0.4653 0.3277 0.3658 +40064TIP3 H131799 1.410 4.121 3.311 -1.8529 -0.4651 1.8989 +40064TIP3 H231800 1.421 4.049 3.178 0.8368 2.9025 0.1410 +40065TIP3 OH231801 2.365 8.941 22.148 0.3790 -0.4263 0.4467 +40065TIP3 H131802 2.365 8.891 22.229 1.2139 -1.1986 -0.0107 +40065TIP3 H231803 2.443 8.997 22.154 0.9069 -1.0780 -0.1572 +40066TIP3 OH231804 10.184 0.632 23.458 0.1690 0.2592 0.0332 +40066TIP3 H131805 10.199 0.547 23.500 -0.6175 -0.3020 -0.8038 +40066TIP3 H231806 10.224 0.695 23.518 -0.5884 -0.5501 1.4364 +40067TIP3 OH231807 3.082 3.119 23.027 0.1942 -0.0165 -0.5016 +40067TIP3 H131808 3.100 3.176 23.102 -2.8559 0.8077 -0.2812 +40067TIP3 H231809 3.074 3.031 23.065 1.5968 -0.1146 -0.3605 +40068TIP3 OH231810 9.216 7.986 1.454 0.4409 0.0318 0.1339 +40068TIP3 H131811 9.189 8.028 1.372 1.3484 -0.8695 -0.6586 +40068TIP3 H231812 9.144 8.003 1.515 -0.7049 -0.1089 -1.1340 +40069TIP3 OH231813 11.527 1.518 0.794 0.3896 -0.1139 0.1756 +40069TIP3 H131814 11.596 1.573 0.831 -0.6849 0.6126 1.1832 +40069TIP3 H231815 11.474 1.492 0.870 -1.1560 0.3712 -0.6975 +40070TIP3 OH231816 4.162 1.005 1.887 -0.1625 -0.7537 0.1592 +40070TIP3 H131817 4.166 1.096 1.856 0.1772 -1.2958 -1.4459 +40070TIP3 H231818 4.203 1.008 1.974 -1.2450 0.8290 0.6825 +40071TIP3 OH231819 6.232 11.126 23.496 -0.1685 -0.2830 0.8220 +40071TIP3 H131820 6.230 11.151 23.403 -0.1664 -1.7801 0.4049 +40071TIP3 H231821 6.305 11.065 23.503 -0.5239 -0.6137 1.7045 +40072TIP3 OH231822 8.929 4.746 22.950 0.2744 0.1922 0.3579 +40072TIP3 H131823 9.024 4.750 22.964 0.1951 1.3711 0.6990 +40072TIP3 H231824 8.899 4.672 23.003 0.7169 1.2055 2.0929 +40073TIP3 OH231825 3.708 1.618 20.150 -0.0422 0.0386 -0.2586 +40073TIP3 H131826 3.778 1.575 20.100 0.5525 1.0734 -0.3640 +40073TIP3 H231827 3.734 1.710 20.152 -0.9962 0.3095 0.4143 +40074TIP3 OH231828 2.816 10.288 2.357 -0.2791 0.5200 -0.2845 +40074TIP3 H131829 2.766 10.206 2.359 -0.1722 0.4582 1.4146 +40074TIP3 H231830 2.836 10.302 2.264 0.7494 -2.0276 -0.5378 +40075TIP3 OH231831 8.350 4.451 21.632 -0.8698 -0.5588 0.7037 +40075TIP3 H131832 8.425 4.502 21.602 -0.0208 -1.6180 0.9406 +40075TIP3 H231833 8.367 4.438 21.726 -2.7162 1.4426 1.3946 +40076TIP3 OH231834 5.567 0.764 3.637 -0.8931 -0.0652 0.3489 +40076TIP3 H131835 5.571 0.840 3.695 -0.3046 -0.4854 0.8731 +40076TIP3 H231836 5.606 0.794 3.555 -1.2384 0.3744 0.3390 +40077TIP3 OH231837 7.173 10.806 21.220 0.3170 -0.1126 0.3814 +40077TIP3 H131838 7.253 10.787 21.270 0.3699 -1.8830 -0.3118 +40077TIP3 H231839 7.104 10.760 21.268 -0.1679 0.7856 0.5557 +40078TIP3 OH231840 11.356 4.956 20.589 -0.2996 0.3709 0.4620 +40078TIP3 H131841 11.323 4.927 20.504 1.4416 3.0218 -1.2918 +40078TIP3 H231842 11.343 5.051 20.588 3.0194 0.9745 1.5109 +40079TIP3 OH231843 7.397 10.332 1.037 -0.2978 0.0223 -0.1973 +40079TIP3 H131844 7.358 10.366 1.118 -3.5115 0.9069 -1.9559 +40079TIP3 H231845 7.326 10.283 0.995 1.0782 0.0473 -2.7456 +40080TIP3 OH231846 4.852 10.963 0.438 -0.2224 0.0120 -0.0169 +40080TIP3 H131847 4.939 10.963 0.398 -0.5298 1.4735 -0.7317 +40080TIP3 H231848 4.813 10.879 0.413 1.1233 -0.8568 0.6839 +40081TIP3 OH231849 5.007 10.717 23.271 0.0790 -0.0251 -0.2646 +40081TIP3 H131850 5.101 10.733 23.262 0.0782 1.5775 1.6839 +40081TIP3 H231851 4.968 10.805 23.270 -1.1658 -0.5416 0.7985 +40082TIP3 OH231852 7.732 5.535 2.123 -0.2377 -0.9687 0.7571 +40082TIP3 H131853 7.737 5.448 2.162 1.7651 -1.0691 0.3812 +40082TIP3 H231854 7.704 5.593 2.194 1.7168 -1.4026 1.9482 +40083TIP3 OH231855 11.476 2.530 22.540 0.2203 -0.2323 0.0552 +40083TIP3 H131856 11.535 2.490 22.476 -0.6487 -0.5588 -0.5681 +40083TIP3 H231857 11.397 2.476 22.536 -0.8404 1.2810 -0.5303 +40084TIP3 OH231858 0.432 1.706 22.702 0.2084 -0.1704 -0.3579 +40084TIP3 H131859 0.413 1.760 22.778 0.4949 0.4837 -0.7416 +40084TIP3 H231860 0.515 1.663 22.722 0.5919 0.4752 -0.5513 +40085TIP3 OH231861 9.574 11.244 3.667 -0.1802 0.3093 -0.0538 +40085TIP3 H131862 9.501 11.283 3.620 -0.5524 -0.1908 0.1007 +40085TIP3 H231863 9.547 11.154 3.684 0.7080 -0.0591 -0.5120 +40086TIP3 OH231864 0.165 9.211 1.849 0.2438 0.4246 0.2132 +40086TIP3 H131865 0.234 9.227 1.784 -0.6630 0.6845 -0.7123 +40086TIP3 H231866 0.119 9.295 1.855 0.5043 0.4990 1.4471 +40087TIP3 OH231867 4.826 7.122 0.573 0.5222 -0.4625 0.2146 +40087TIP3 H131868 4.857 7.102 0.485 2.0324 -0.7976 0.7895 +40087TIP3 H231869 4.777 7.203 0.564 0.5373 -0.5785 -0.9599 +40088TIP3 OH231870 4.689 6.240 3.336 -0.0024 -0.3542 -0.4981 +40088TIP3 H131871 4.733 6.210 3.416 -2.6573 1.0537 1.6615 +40088TIP3 H231872 4.730 6.324 3.316 0.5948 -0.6587 -0.5773 +40089TIP3 OH231873 6.241 3.942 0.402 0.3619 -0.2284 -0.4308 +40089TIP3 H131874 6.313 3.953 0.341 0.2957 -0.3306 -0.5272 +40089TIP3 H231875 6.163 3.930 0.347 0.2558 -0.0224 -0.3277 +40090TIP3 OH231876 10.538 1.783 20.360 0.3069 -0.3814 -0.3189 +40090TIP3 H131877 10.506 1.711 20.306 0.6316 -2.0322 1.5706 +40090TIP3 H231878 10.565 1.741 20.442 -0.1729 1.9773 1.1400 +40091TIP3 OH231879 9.674 11.348 1.919 0.3017 -0.2412 -0.0739 +40091TIP3 H131880 9.682 11.285 1.991 -0.0522 1.0740 1.1657 +40091TIP3 H231881 9.582 11.375 1.922 0.9783 2.2408 1.1539 +40092TIP3 OH231882 7.936 1.570 23.095 0.2606 -0.6047 -0.1453 +40092TIP3 H131883 7.894 1.653 23.116 1.9330 0.0822 0.7525 +40092TIP3 H231884 7.908 1.550 23.006 -2.2964 -0.4797 0.5732 +40093TIP3 OH231885 1.053 10.617 22.664 0.0069 0.0244 0.0328 +40093TIP3 H131886 1.054 10.553 22.735 0.4837 -1.4249 -1.2416 +40093TIP3 H231887 1.029 10.700 22.707 2.6434 -0.2516 2.3532 +40094TIP3 OH231888 11.281 4.792 23.074 0.6174 -0.1786 -0.4775 +40094TIP3 H131889 11.281 4.733 22.998 1.4781 -0.4459 -0.2825 +40094TIP3 H231890 11.290 4.879 23.036 2.1382 -0.3790 -0.6679 +40095TIP3 OH231891 7.231 1.917 22.592 0.0583 -0.3456 -0.0235 +40095TIP3 H131892 7.137 1.903 22.577 0.0141 0.2774 -0.3763 +40095TIP3 H231893 7.273 1.837 22.562 -0.4031 -0.8546 0.6547 +40096TIP3 OH231894 3.325 4.632 19.469 0.0812 -0.0968 -0.0439 +40096TIP3 H131895 3.302 4.686 19.394 -0.1972 0.6780 0.5890 +40096TIP3 H231896 3.324 4.692 19.543 -2.1324 -1.3060 1.0008 +40097TIP3 OH231897 10.868 8.806 21.843 0.2639 -0.2149 0.4350 +40097TIP3 H131898 10.776 8.788 21.823 0.3973 -1.1639 0.6409 +40097TIP3 H231899 10.869 8.825 21.937 0.4702 -1.7440 0.7770 +40098TIP3 OH231900 7.117 8.487 22.134 0.3944 -0.1101 -0.6132 +40098TIP3 H131901 7.085 8.417 22.191 -0.5541 1.0690 0.3664 +40098TIP3 H231902 7.202 8.456 22.103 -0.5034 -2.2037 -1.1799 +40099TIP3 OH231903 0.852 5.732 2.988 -0.1661 0.4744 0.3139 +40099TIP3 H131904 0.835 5.638 3.002 -0.0648 0.2615 -0.8768 +40099TIP3 H231905 0.857 5.768 3.076 -0.2850 -0.6294 0.8003 +40100TIP3 OH231906 11.716 8.530 1.063 -0.3902 0.3096 0.7608 +40100TIP3 H131907 11.719 8.619 1.029 0.6327 0.3366 0.8849 +40100TIP3 H231908 11.658 8.483 1.004 0.2701 0.6963 -0.2115 +40101TIP3 OH231909 2.423 11.430 21.128 0.0626 0.2575 -1.1460 +40101TIP3 H131910 2.393 11.371 21.197 0.0609 0.2285 -1.1712 +40101TIP3 H231911 2.490 11.381 21.082 1.7647 1.1002 0.2824 +40102TIP3 OH231912 0.574 0.644 22.646 0.0883 0.0408 0.2798 +40102TIP3 H131913 0.493 0.610 22.607 1.2739 1.2021 -3.7203 +40102TIP3 H231914 0.625 0.566 22.666 0.1660 -0.7568 -2.5804 +40103TIP3 OH231915 3.699 10.193 20.711 0.1150 0.0069 0.0631 +40103TIP3 H131916 3.793 10.179 20.721 -0.1807 -1.7340 0.7905 +40103TIP3 H231917 3.667 10.203 20.801 -0.5881 -0.9351 -0.0696 +40104TIP3 OH231918 6.836 2.846 23.499 0.1063 -0.2360 -0.4845 +40104TIP3 H131919 6.930 2.829 23.486 0.6248 1.3143 0.8736 +40104TIP3 H231920 6.822 2.931 23.458 -0.3645 0.2101 0.5799 +40105TIP3 OH231921 3.309 5.068 0.030 0.2381 -0.1383 0.1253 +40105TIP3 H131922 3.363 5.144 0.008 0.0557 0.2377 0.9230 +40105TIP3 H231923 3.220 5.094 0.009 0.2438 -0.3577 -0.1735 +40106TIP3 OH231924 0.565 2.940 4.087 -0.0829 -0.2125 0.2514 +40106TIP3 H131925 0.589 2.857 4.127 0.4558 0.4818 1.4229 +40106TIP3 H231926 0.641 2.997 4.101 -0.2024 0.3035 -1.0691 +40107TIP3 OH231927 0.194 7.555 3.692 0.4165 0.2289 0.5352 +40107TIP3 H131928 0.134 7.626 3.670 0.6093 0.1915 -0.1344 +40107TIP3 H231929 0.279 7.583 3.657 0.1987 -0.9621 -1.0931 +40108TIP3 OH231930 11.352 0.241 4.225 -0.2378 -0.2754 -0.5417 +40108TIP3 H131931 11.389 0.166 4.272 0.8722 -0.3103 -1.4428 +40108TIP3 H231932 11.271 0.207 4.186 -2.1349 0.1758 2.6240 +40109TIP3 OH231933 3.941 7.819 20.525 -0.1270 0.2997 -0.3229 +40109TIP3 H131934 3.933 7.740 20.472 1.2368 0.1735 -0.3800 +40109TIP3 H231935 3.857 7.863 20.516 -0.3372 -0.3283 -1.6094 +40110TIP3 OH231936 7.222 7.335 3.802 -0.0660 0.1018 0.1601 +40110TIP3 H131937 7.274 7.332 3.722 -1.1848 -0.5696 -0.5646 +40110TIP3 H231938 7.275 7.388 3.863 0.6509 0.9032 -1.1122 +40111TIP3 OH231939 9.840 5.421 20.528 0.2389 -0.1885 0.0554 +40111TIP3 H131940 9.820 5.513 20.514 -0.7814 -0.5413 -1.0361 +40111TIP3 H231941 9.768 5.374 20.485 2.4556 -1.5601 -2.4753 +40112TIP3 OH231942 7.378 8.407 22.082 0.1578 0.2635 0.2392 +40112TIP3 H131943 7.427 8.367 22.010 -0.6967 1.0075 -0.7919 +40112TIP3 H231944 7.409 8.362 22.160 -0.3182 -1.9929 -0.7902 +40113TIP3 OH231945 2.524 3.024 21.737 -0.0921 0.0779 0.9826 +40113TIP3 H131946 2.444 3.009 21.787 -0.1458 1.4003 1.3384 +40113TIP3 H231947 2.500 3.005 21.646 -0.3667 -1.0386 1.2816 +40114TIP3 OH231948 9.293 7.733 22.900 0.5637 -0.5317 -0.0501 +40114TIP3 H131949 9.365 7.795 22.888 1.0006 -1.0227 -0.0089 +40114TIP3 H231950 9.327 7.650 22.867 0.4383 -1.0427 1.0561 +40115TIP3 OH231951 6.548 2.742 0.148 0.5961 -0.1068 -0.0434 +40115TIP3 H131952 6.474 2.682 0.142 0.5904 -0.1530 0.4454 +40115TIP3 H231953 6.578 2.753 0.058 0.6830 -0.9467 -0.1248 +40116TIP3 OH231954 3.053 3.157 1.801 -0.1575 0.6423 -0.1109 +40116TIP3 H131955 3.119 3.127 1.739 -0.6734 1.0031 -0.8467 +40116TIP3 H231956 3.022 3.241 1.765 -2.0740 -0.2131 -0.6047 +40117TIP3 OH231957 0.885 7.993 19.305 0.6627 0.0566 0.1071 +40117TIP3 H131958 0.863 7.956 19.219 1.2019 0.3020 -0.1468 +40117TIP3 H231959 0.806 7.983 19.357 0.0873 0.5665 -0.6536 +40118TIP3 OH231960 4.815 1.197 1.583 -0.3033 0.3342 -0.4241 +40118TIP3 H131961 4.828 1.250 1.505 -0.0644 -0.3217 -0.8319 +40118TIP3 H231962 4.828 1.258 1.656 -0.9590 1.0407 -0.8924 +40119TIP3 OH231963 2.223 2.967 22.996 -0.6727 0.4799 -0.6642 +40119TIP3 H131964 2.286 2.897 23.016 -0.5231 1.0572 1.0392 +40119TIP3 H231965 2.147 2.947 23.051 -0.4757 1.8346 0.1450 +40120TIP3 OH231966 9.956 4.372 2.898 0.3265 0.7431 0.0696 +40120TIP3 H131967 9.915 4.345 2.981 -1.0319 0.3883 -0.6769 +40120TIP3 H231968 9.882 4.394 2.842 1.1497 -0.1704 -1.4345 +40121TIP3 OH231969 5.534 5.132 22.648 0.6230 0.4388 0.4167 +40121TIP3 H131970 5.497 5.216 22.618 0.8984 0.2668 -0.4311 +40121TIP3 H231971 5.624 5.132 22.615 0.7506 -0.0145 0.7581 +40122TIP3 OH231972 1.632 2.265 23.119 0.1842 -0.0777 0.1130 +40122TIP3 H131973 1.614 2.281 23.212 1.1983 -1.3635 0.5688 +40122TIP3 H231974 1.701 2.199 23.119 -1.1184 -1.5560 -1.5730 +40123TIP3 OH231975 7.696 7.781 21.306 -0.1949 0.3656 0.3048 +40123TIP3 H131976 7.647 7.863 21.314 0.1260 0.7331 -1.1223 +40123TIP3 H231977 7.786 7.804 21.331 0.1074 0.7135 -1.0309 +40124TIP3 OH231978 3.318 6.786 0.588 0.4369 -0.1713 -0.0165 +40124TIP3 H131979 3.247 6.768 0.527 1.0654 1.0257 -1.1616 +40124TIP3 H231980 3.341 6.701 0.625 -0.1298 -0.8936 -1.2745 +40125TIP3 OH231981 11.276 1.133 0.264 0.4834 0.1688 0.3809 +40125TIP3 H131982 11.372 1.136 0.266 0.4762 0.1503 0.8159 +40125TIP3 H231983 11.249 1.221 0.289 0.3848 0.2200 0.1019 +40126TIP3 OH231984 7.849 8.521 3.349 -0.1177 -0.0120 -0.7017 +40126TIP3 H131985 7.780 8.460 3.375 0.7015 -0.5148 0.3544 +40126TIP3 H231986 7.874 8.492 3.261 1.0721 -1.9785 0.2303 +40127TIP3 OH231987 7.161 9.921 3.273 0.4366 0.5487 0.6611 +40127TIP3 H131988 7.149 9.847 3.333 -1.1330 -0.4691 -0.8174 +40127TIP3 H231989 7.255 9.940 3.276 0.8834 -1.5338 1.0279 +40128TIP3 OH231990 11.581 5.236 23.196 0.1998 0.0657 0.1705 +40128TIP3 H131991 11.618 5.275 23.117 0.6819 -2.9660 -1.2280 +40128TIP3 H231992 11.488 5.256 23.192 0.7031 2.9552 0.7747 +40129TIP3 OH231993 5.749 5.232 0.942 -0.0995 -0.0891 0.0122 +40129TIP3 H131994 5.663 5.270 0.922 0.0244 0.0446 -0.2674 +40129TIP3 H231995 5.734 5.138 0.938 0.3461 -0.1237 -2.7120 +40130TIP3 OH231996 0.482 4.548 19.975 -0.7106 0.5135 0.4562 +40130TIP3 H131997 0.547 4.604 19.933 -0.9661 0.8867 0.5539 +40130TIP3 H231998 0.493 4.463 19.933 -0.5095 0.7097 0.1062 +40131TIP3 OH231999 0.946 4.490 22.887 0.7640 0.9582 0.0595 +40131TIP3 H132000 0.877 4.435 22.924 1.2737 -0.0112 -0.3813 +40131TIP3 H232001 0.912 4.579 22.893 0.2163 0.6919 1.4919 +40132TIP3 OH232002 2.954 6.904 0.989 -0.0043 -0.2795 -0.4964 +40132TIP3 H132003 3.021 6.882 0.925 -0.8636 -2.3681 -0.7511 +40132TIP3 H232004 2.911 6.821 1.009 -1.3367 0.7037 1.0023 +40133TIP3 OH232005 5.945 6.482 21.840 -0.4805 0.4887 -0.6663 +40133TIP3 H132006 6.009 6.500 21.909 0.0673 -0.0678 -1.0165 +40133TIP3 H232007 5.927 6.568 21.802 1.9770 0.4140 -2.2199 +40134TIP3 OH232008 8.131 3.142 3.980 0.0275 0.6119 -0.2398 +40134TIP3 H132009 8.066 3.086 4.023 1.2655 -0.0474 0.8496 +40134TIP3 H232010 8.190 3.168 4.050 -0.1004 2.7402 -0.8674 +40135TIP3 OH232011 5.849 10.505 1.165 -0.0502 -0.9027 0.3690 +40135TIP3 H132012 5.903 10.573 1.124 -0.8217 -1.2056 -1.2176 +40135TIP3 H232013 5.880 10.423 1.127 -0.8626 -1.1819 0.2839 +40136TIP3 OH232014 6.624 8.716 2.633 -0.1963 0.0710 0.6249 +40136TIP3 H132015 6.700 8.768 2.659 0.0228 0.8967 -1.4553 +40136TIP3 H232016 6.586 8.685 2.715 0.1857 2.8078 1.9340 +40137TIP3 OH232017 5.511 7.006 22.991 -0.0406 -0.1704 -0.1286 +40137TIP3 H132018 5.592 6.986 22.945 0.3984 -1.0004 0.9740 +40137TIP3 H232019 5.538 7.024 23.081 -0.9006 1.2785 -0.1175 +40138TIP3 OH232020 4.277 9.515 1.393 0.3975 -0.3408 0.1306 +40138TIP3 H132021 4.225 9.476 1.464 0.5622 -0.8207 -0.0088 +40138TIP3 H232022 4.286 9.444 1.329 0.6611 -0.0542 -0.1477 +40139TIP3 OH232023 3.819 2.954 21.420 0.8113 -0.2455 0.4280 +40139TIP3 H132024 3.812 2.975 21.513 -0.1172 -1.5941 0.6974 +40139TIP3 H232025 3.893 2.894 21.415 1.2615 0.3183 0.1863 +40140TIP3 OH232026 1.422 4.736 19.754 0.2948 -0.3958 0.2017 +40140TIP3 H132027 1.426 4.691 19.838 0.3802 -0.3774 0.2066 +40140TIP3 H232028 1.464 4.677 19.692 -1.0099 -1.0357 -0.1084 +40141TIP3 OH232029 6.751 7.213 19.551 -0.1047 -0.0379 0.1391 +40141TIP3 H132030 6.721 7.125 19.573 0.6455 0.0910 1.8485 +40141TIP3 H232031 6.847 7.207 19.550 -0.0616 0.5715 -0.6119 +40142TIP3 OH232032 4.639 5.570 22.458 -0.2432 -0.8931 0.1138 +40142TIP3 H132033 4.624 5.504 22.526 -0.1287 -1.4525 -0.3920 +40142TIP3 H232034 4.691 5.524 22.392 0.8817 0.0457 0.2997 +40143TIP3 OH232035 10.955 1.728 2.794 0.2705 -0.2962 0.1644 +40143TIP3 H132036 10.934 1.666 2.725 1.3782 -0.2206 -0.2596 +40143TIP3 H232037 11.050 1.721 2.806 0.2173 0.2912 1.0999 +40144TIP3 OH232038 5.681 11.587 21.430 -0.2141 0.5437 0.1285 +40144TIP3 H132039 5.678 11.492 21.415 -1.1694 0.5912 -0.0464 +40144TIP3 H232040 5.756 11.600 21.487 0.8967 -0.1304 -1.1413 +40145TIP3 OH232041 6.479 4.763 22.915 0.8590 -0.2028 0.4572 +40145TIP3 H132042 6.431 4.689 22.878 -1.0483 1.1088 0.1595 +40145TIP3 H232043 6.562 4.725 22.946 0.5158 -2.1785 -0.8822 +40146TIP3 OH232044 3.436 6.433 2.612 0.0741 -0.1581 -0.1077 +40146TIP3 H132045 3.350 6.463 2.584 -0.3472 -1.7587 -0.6277 +40146TIP3 H232046 3.465 6.500 2.674 -0.6458 1.4530 -1.4377 +40147TIP3 OH232047 6.059 1.471 2.527 0.0608 1.0017 -0.3104 +40147TIP3 H132048 6.123 1.541 2.519 -0.3465 1.3801 -0.2832 +40147TIP3 H232049 5.977 1.509 2.495 0.0808 0.1853 -1.3593 +40148TIP3 OH232050 11.671 8.173 2.030 -0.0866 -0.3691 0.0286 +40148TIP3 H132051 11.648 8.243 2.091 -0.7518 -0.2124 -0.3885 +40148TIP3 H232052 11.721 8.110 2.082 0.6725 0.4946 0.3686 +40149TIP3 OH232053 1.347 4.853 20.675 0.4895 -0.2069 0.1725 +40149TIP3 H132054 1.382 4.765 20.662 1.1695 0.1655 -0.6610 +40149TIP3 H232055 1.404 4.892 20.741 1.0967 0.0889 -0.5148 +40150TIP3 OH232056 1.443 5.135 20.531 0.2261 0.2126 -0.2517 +40150TIP3 H132057 1.462 5.089 20.449 1.0553 -0.5524 0.3579 +40150TIP3 H232058 1.528 5.148 20.572 -0.3160 -1.2202 1.4380 +40151TIP3 OH232059 7.972 11.663 2.011 0.1673 0.4454 0.2969 +40151TIP3 H132060 7.988 11.756 2.026 1.1467 0.3265 0.0470 +40151TIP3 H232061 8.041 11.636 1.950 0.2878 -0.5876 0.8693 +40152TIP3 OH232062 6.195 0.777 1.550 -0.5974 0.0668 -0.1798 +40152TIP3 H132063 6.162 0.866 1.558 0.6790 0.4817 0.5655 +40152TIP3 H232064 6.134 0.735 1.489 -2.4648 0.8088 1.1055 +40153TIP3 OH232065 5.674 7.429 20.868 -0.1829 -0.2185 -0.4938 +40153TIP3 H132066 5.622 7.349 20.868 0.4590 -0.7239 1.9830 +40153TIP3 H232067 5.640 7.480 20.942 0.5395 1.0333 -0.9867 +40154TIP3 OH232068 5.291 2.831 4.240 -0.4261 -0.1187 0.3320 +40154TIP3 H132069 5.203 2.816 4.206 -0.5396 -0.0829 0.6045 +40154TIP3 H232070 5.347 2.775 4.186 -0.8517 -1.6806 1.4417 +40155TIP3 OH232071 2.258 0.830 22.093 0.0042 -0.3476 0.7340 +40155TIP3 H132072 2.201 0.864 22.163 -1.3836 0.5963 -0.7939 +40155TIP3 H232073 2.266 0.737 22.113 -3.2353 -0.8381 0.3092 +40156TIP3 OH232074 6.514 6.887 1.263 -0.3059 -0.1547 -0.4138 +40156TIP3 H132075 6.545 6.817 1.207 -1.7732 -0.0018 -1.4794 +40156TIP3 H232076 6.435 6.920 1.219 -0.7335 0.8765 1.0407 +40157TIP3 OH232077 10.957 3.364 20.653 0.3431 -0.2667 0.3417 +40157TIP3 H132078 10.984 3.456 20.660 3.0597 -0.7718 -1.8430 +40157TIP3 H232079 10.881 3.366 20.595 1.8513 0.5427 -1.7705 +40158TIP3 OH232080 3.807 9.218 1.368 -0.1122 -0.3728 -0.1381 +40158TIP3 H132081 3.724 9.195 1.408 -0.3745 1.2371 0.3253 +40158TIP3 H232082 3.791 9.303 1.327 1.2738 -0.0767 -0.1064 +40159TIP3 OH232083 7.727 10.814 20.998 -0.1843 0.4778 -0.0034 +40159TIP3 H132084 7.779 10.845 21.072 -1.5282 0.9753 0.7770 +40159TIP3 H232085 7.720 10.890 20.940 -1.8700 1.1551 0.9895 +40160TIP3 OH232086 1.462 5.040 0.381 0.1758 0.1904 -0.3259 +40160TIP3 H132087 1.460 5.101 0.308 2.2236 0.5566 -0.1219 +40160TIP3 H232088 1.495 5.091 0.455 -0.4657 -0.5433 0.5014 +40161TIP3 OH232089 0.366 7.618 23.214 -0.3797 -0.3854 -0.0302 +40161TIP3 H132090 0.329 7.568 23.141 0.9792 3.4150 -3.7792 +40161TIP3 H232091 0.451 7.578 23.231 -0.2592 -0.7508 -1.3648 +40162TIP3 OH232092 10.525 10.119 22.815 -0.0397 -0.2892 -0.5694 +40162TIP3 H132093 10.548 10.196 22.763 1.4512 -0.6760 -0.5259 +40162TIP3 H232094 10.515 10.049 22.751 -0.3848 -0.2945 -0.5132 +40163TIP3 OH232095 10.316 10.311 2.541 0.2618 0.2100 -0.0697 +40163TIP3 H132096 10.408 10.304 2.515 0.4889 0.3337 0.6943 +40163TIP3 H232097 10.293 10.402 2.520 0.6087 0.4762 0.6755 +40164TIP3 OH232098 5.374 4.335 18.720 0.0774 -0.6204 0.5844 +40164TIP3 H132099 5.399 4.248 18.749 -1.0039 -0.6335 1.5334 +40164TIP3 H232100 5.452 4.389 18.736 1.7768 -1.8949 -2.6136 +40165TIP3 OH232101 0.761 1.967 20.740 -0.5410 -0.2129 0.0482 +40165TIP3 H132102 0.746 1.925 20.825 -0.8043 -3.4591 -1.4718 +40165TIP3 H232103 0.673 1.978 20.703 -0.3307 -0.5102 -0.5503 +40166TIP3 OH232104 7.986 0.753 23.156 -0.2299 -0.4980 0.0602 +40166TIP3 H132105 7.997 0.701 23.236 -3.3012 -1.2059 0.1658 +40166TIP3 H232106 7.974 0.688 23.087 1.7043 0.1141 -0.9094 +40167TIP3 OH232107 8.593 10.587 1.646 -0.0322 -0.6245 0.2715 +40167TIP3 H132108 8.611 10.588 1.740 -1.5147 0.3601 0.5722 +40167TIP3 H232109 8.674 10.620 1.606 0.1334 0.2677 1.2971 +40168TIP3 OH232110 1.488 9.721 21.238 0.4801 0.4200 0.2148 +40168TIP3 H132111 1.430 9.743 21.310 1.0530 -2.6753 1.7833 +40168TIP3 H232112 1.433 9.673 21.176 1.1169 -2.1766 1.5224 +40169TIP3 OH232113 9.800 9.943 4.421 -0.0030 -0.1214 -0.6746 +40169TIP3 H132114 9.792 9.900 4.336 -1.4481 0.2203 -0.7308 +40169TIP3 H232115 9.762 10.030 4.408 1.8983 0.8233 -0.2775 +40170TIP3 OH232116 6.759 10.357 23.428 0.2006 -0.3586 -0.1928 +40170TIP3 H132117 6.796 10.278 23.468 0.3811 -0.6483 -0.9196 +40170TIP3 H232118 6.808 10.429 23.466 0.3184 -0.6245 0.1648 +40171TIP3 OH232119 7.072 0.576 22.126 0.7935 0.6468 0.2525 +40171TIP3 H132120 7.139 0.604 22.189 2.3392 0.1795 -1.1133 +40171TIP3 H232121 7.121 0.533 22.056 -1.0486 -0.7272 -0.2824 +40172TIP3 OH232122 2.401 8.477 2.783 -0.3443 0.6998 0.2283 +40172TIP3 H132123 2.405 8.528 2.702 -1.5839 1.3486 0.5611 +40172TIP3 H232124 2.482 8.498 2.829 1.1294 -0.8254 -1.4811 +40173TIP3 OH232125 2.803 9.673 20.380 0.1487 -0.6232 -0.3250 +40173TIP3 H132126 2.811 9.698 20.472 -2.1476 -0.1359 -0.1886 +40173TIP3 H232127 2.717 9.631 20.375 0.6702 -1.5529 -2.0734 +40174TIP3 OH232128 0.341 9.349 23.170 0.5685 0.3828 -0.0121 +40174TIP3 H132129 0.373 9.357 23.260 -1.1663 -0.0902 0.6858 +40174TIP3 H232130 0.415 9.376 23.115 0.9578 2.8798 1.6045 +40175TIP3 OH232131 5.230 10.452 23.370 -0.0437 -0.4886 0.0451 +40175TIP3 H132132 5.269 10.464 23.283 -2.0573 3.3830 -0.5692 +40175TIP3 H232133 5.305 10.455 23.430 1.1288 1.6721 -1.3561 +40176TIP3 OH232134 10.482 7.845 2.544 -0.1450 0.6100 -0.4072 +40176TIP3 H132135 10.481 7.856 2.639 -0.1909 -0.0941 -0.3209 +40176TIP3 H232136 10.565 7.800 2.526 0.1338 1.2533 -0.7618 +40177TIP3 OH232137 8.986 2.396 23.145 -0.1315 -0.4247 -0.5788 +40177TIP3 H132138 8.982 2.428 23.055 -2.0613 0.0468 -0.3727 +40177TIP3 H232139 8.993 2.474 23.199 -0.1221 -0.6272 -0.2811 +40178TIP3 OH232140 5.958 3.524 19.755 0.3915 -0.4144 -0.4205 +40178TIP3 H132141 5.895 3.453 19.759 0.0761 -0.1464 -0.5135 +40178TIP3 H232142 5.935 3.572 19.676 0.2406 0.1201 -0.0582 +40179TIP3 OH232143 8.906 0.860 23.277 0.1964 -0.2404 -0.1029 +40179TIP3 H132144 8.973 0.917 23.239 -1.2738 1.8739 0.2813 +40179TIP3 H232145 8.838 0.855 23.210 -0.4606 -0.0833 0.5384 +40180TIP3 OH232146 0.304 9.492 0.542 0.3072 0.4573 0.1038 +40180TIP3 H132147 0.350 9.461 0.619 -0.3518 1.4574 0.9316 +40180TIP3 H232148 0.211 9.487 0.566 0.0997 0.8560 -0.5837 +40181TIP3 OH232149 5.617 3.859 21.464 -0.0912 -0.7310 -0.1272 +40181TIP3 H132150 5.665 3.863 21.547 -2.2717 -1.1686 1.2208 +40181TIP3 H232151 5.644 3.938 21.418 0.5689 -0.0584 1.3311 +40182TIP3 OH232152 9.492 11.058 1.137 -0.2632 0.6229 0.1909 +40182TIP3 H132153 9.522 10.972 1.107 0.1962 1.1734 -1.0153 +40182TIP3 H232154 9.456 11.042 1.224 -0.8019 -0.9029 -0.2818 +40183TIP3 OH232155 11.221 11.501 4.155 0.1936 0.0990 0.2119 +40183TIP3 H132156 11.133 11.500 4.191 0.2536 0.9993 0.3902 +40183TIP3 H232157 11.209 11.479 4.062 -0.3926 1.6662 -0.1081 +40184TIP3 OH232158 10.688 10.714 22.608 -0.0728 0.3766 -0.3993 +40184TIP3 H132159 10.623 10.720 22.537 0.0702 -0.0526 -0.5658 +40184TIP3 H232160 10.771 10.738 22.566 -0.0305 0.3843 -0.3110 +40185TIP3 OH232161 1.618 3.781 1.464 0.3625 0.0592 -0.3508 +40185TIP3 H132162 1.646 3.793 1.374 -1.5676 2.1266 -0.7553 +40185TIP3 H232163 1.550 3.713 1.460 0.9678 -0.5647 -0.2709 +40186TIP3 OH232164 9.573 7.683 1.911 -0.2024 0.0922 0.1414 +40186TIP3 H132165 9.647 7.743 1.910 -0.6237 0.7694 2.7057 +40186TIP3 H232166 9.497 7.740 1.923 -0.6926 -0.8243 1.7038 +40187TIP3 OH232167 6.095 10.127 19.814 -0.1969 -0.0876 0.1504 +40187TIP3 H132168 6.042 10.152 19.890 0.2993 0.7822 0.2248 +40187TIP3 H232169 6.186 10.137 19.844 0.0075 -0.4239 -0.3410 +40188TIP3 OH232170 7.445 0.029 1.807 0.3436 -0.8008 0.4329 +40188TIP3 H132171 7.502 -0.007 1.739 -0.9439 -0.2231 -1.0190 +40188TIP3 H232172 7.356 0.018 1.772 -0.2705 0.8520 1.3539 +40189TIP3 OH232173 1.095 9.209 23.237 -0.3468 0.7228 -0.2952 +40189TIP3 H132174 1.189 9.193 23.236 -0.5612 -0.8321 -2.2489 +40189TIP3 H232175 1.064 9.175 23.153 -2.8246 0.0440 0.7885 +40190TIP3 OH232176 0.202 11.169 21.389 -0.4904 -0.1273 -0.3134 +40190TIP3 H132177 0.293 11.166 21.418 -0.5179 4.0549 0.7640 +40190TIP3 H232178 0.207 11.149 21.295 1.2392 -1.7099 0.0553 +40191TIP3 OH232179 2.293 10.799 20.132 0.2909 -0.1077 -0.5776 +40191TIP3 H132180 2.349 10.724 20.149 -1.9715 -1.4199 1.6302 +40191TIP3 H232181 2.205 10.771 20.157 -1.3863 1.9852 -3.4167 +40192TIP3 OH232182 3.964 6.668 0.928 0.2123 -0.1399 0.4182 +40192TIP3 H132183 4.057 6.690 0.919 0.3253 -1.2795 -2.6313 +40192TIP3 H232184 3.919 6.734 0.875 -0.5744 -0.3919 0.7730 +40193TIP3 OH232185 6.873 6.969 2.544 0.7005 0.0658 -0.4060 +40193TIP3 H132186 6.940 6.989 2.609 -1.2078 -0.0385 1.7549 +40193TIP3 H232187 6.849 6.878 2.562 -1.6476 0.7997 0.5639 +40194TIP3 OH232188 10.704 3.132 2.879 -0.1899 -0.1524 -0.0309 +40194TIP3 H132189 10.777 3.095 2.929 -0.2954 0.3538 0.5069 +40194TIP3 H232190 10.725 3.114 2.788 1.9963 2.3719 -0.1367 +40195TIP3 OH232191 1.922 4.437 20.629 -0.3328 -0.0853 0.6103 +40195TIP3 H132192 1.986 4.505 20.652 -0.4226 -0.2395 1.3342 +40195TIP3 H232193 1.904 4.393 20.711 -0.8543 -0.4950 0.2778 +40196TIP3 OH232194 9.621 10.895 2.455 -0.0780 0.1538 0.0269 +40196TIP3 H132195 9.714 10.879 2.471 -0.0094 0.0215 -0.4972 +40196TIP3 H232196 9.608 10.874 2.362 -0.8802 -1.0403 0.3739 +40197TIP3 OH232197 1.703 3.971 20.014 -0.5074 0.3310 -0.5602 +40197TIP3 H132198 1.639 3.966 20.085 -2.4643 -1.0681 -2.3135 +40197TIP3 H232199 1.765 4.039 20.043 -0.1455 -1.3346 3.2559 +40198TIP3 OH232200 4.899 2.847 0.610 -0.0293 0.5763 0.1018 +40198TIP3 H132201 4.862 2.917 0.664 0.4637 0.7431 0.2271 +40198TIP3 H232202 4.988 2.837 0.641 -1.2348 -3.1353 3.1406 +40199TIP3 OH232203 6.638 4.801 3.265 -0.0674 -0.4458 0.2669 +40199TIP3 H132204 6.598 4.721 3.297 -0.1727 -0.5941 -0.2249 +40199TIP3 H232205 6.624 4.799 3.170 -1.2840 0.8117 0.3866 +40200TIP3 OH232206 7.562 4.019 2.706 -0.1797 -0.3152 0.6727 +40200TIP3 H132207 7.641 3.982 2.666 -0.4189 0.1720 -0.2769 +40200TIP3 H232208 7.494 3.954 2.689 -0.4580 0.2347 -0.4449 +40201TIP3 OH232209 8.816 8.003 2.294 0.2274 0.1167 0.5147 +40201TIP3 H132210 8.773 8.009 2.380 1.5086 0.1769 1.1803 +40201TIP3 H232211 8.901 7.964 2.313 0.2089 -0.6411 -0.8662 +40202TIP3 OH232212 4.665 8.745 3.002 -0.2491 0.2787 0.7035 +40202TIP3 H132213 4.604 8.672 2.993 1.2941 -0.8739 -1.1904 +40202TIP3 H232214 4.619 8.820 2.965 -0.7343 -0.4438 -0.1955 +40203TIP3 OH232215 9.131 0.089 2.313 -0.6464 0.0248 0.3526 +40203TIP3 H132216 9.174 0.174 2.321 -1.1329 0.3924 -0.8034 +40203TIP3 H232217 9.151 0.060 2.224 -2.3094 -0.0365 -0.0425 +40204TIP3 OH232218 8.372 0.456 3.218 0.2430 0.2795 -0.3289 +40204TIP3 H132219 8.354 0.440 3.311 -0.0816 -1.1501 -0.6202 +40204TIP3 H232220 8.448 0.514 3.218 0.4943 -0.0234 0.8210 +40205TIP3 OH232221 5.632 9.243 23.557 0.2006 -0.0429 0.0036 +40205TIP3 H132222 5.649 9.152 23.580 3.1742 0.8881 2.1412 +40205TIP3 H232223 5.718 9.278 23.534 -0.3510 2.7961 1.7937 +40206TIP3 OH232224 1.771 9.567 21.620 0.4639 0.3339 -0.4233 +40206TIP3 H132225 1.794 9.648 21.574 -0.5351 0.4960 -0.6701 +40206TIP3 H232226 1.681 9.582 21.650 -0.1089 -1.0472 -1.3443 +40207TIP3 OH232227 1.303 7.792 19.986 0.8212 -0.3089 0.0998 +40207TIP3 H132228 1.260 7.861 20.036 -0.2311 0.4124 -1.7093 +40207TIP3 H232229 1.397 7.811 19.995 0.5619 1.4016 -0.3714 +40208TIP3 OH232230 2.537 9.049 21.898 0.8841 -0.1376 -0.1339 +40208TIP3 H132231 2.500 9.086 21.979 -1.2811 -0.3007 -0.9966 +40208TIP3 H232232 2.542 9.124 21.838 -1.0574 -0.6817 -1.0344 +40209TIP3 OH232233 1.958 3.435 22.826 0.1430 0.0828 0.0238 +40209TIP3 H132234 1.875 3.476 22.850 0.5718 1.0962 -0.1728 +40209TIP3 H232235 2.024 3.500 22.848 1.1016 -1.5317 2.2148 +40210TIP3 OH232236 10.990 4.047 21.604 0.6677 -0.0785 0.1297 +40210TIP3 H132237 11.002 4.136 21.636 -0.3432 -0.1961 0.8936 +40210TIP3 H232238 10.974 3.995 21.683 -0.3342 -0.6531 -0.4310 +40211TIP3 OH232239 0.663 6.336 19.508 0.4600 0.0701 0.3258 +40211TIP3 H132240 0.692 6.297 19.425 0.9828 -0.6226 0.8268 +40211TIP3 H232241 0.742 6.375 19.545 0.1082 0.9013 0.2319 +40212TIP3 OH232242 6.407 7.769 1.545 0.1981 0.3527 0.1384 +40212TIP3 H132243 6.321 7.766 1.503 -1.3543 -1.0801 3.1142 +40212TIP3 H232244 6.435 7.861 1.535 -1.4375 0.7581 -1.2304 +40213TIP3 OH232245 7.785 11.101 4.310 -0.9157 0.3248 0.3950 +40213TIP3 H132246 7.769 11.055 4.392 1.3574 1.5020 1.5917 +40213TIP3 H232247 7.700 11.142 4.290 -1.1269 1.5038 3.1660 +40214TIP3 OH232248 3.098 7.308 2.261 0.3640 0.0947 -0.2086 +40214TIP3 H132249 3.099 7.277 2.352 0.4428 1.7574 0.3742 +40214TIP3 H232250 3.189 7.301 2.233 0.3817 -0.1936 -0.0891 +40215TIP3 OH232251 2.271 9.746 2.700 0.8098 0.1850 0.0853 +40215TIP3 H132252 2.241 9.836 2.711 -0.7876 -0.2890 -0.1502 +40215TIP3 H232253 2.191 9.696 2.687 1.3011 -1.8066 3.6131 +40216TIP3 OH232254 7.803 3.066 22.048 -0.1509 0.1480 -0.2494 +40216TIP3 H132255 7.879 3.124 22.038 -1.4968 1.7185 -2.4414 +40216TIP3 H232256 7.820 2.994 21.988 0.0484 -0.0348 0.0237 +40217TIP3 OH232257 0.852 1.176 23.417 -0.5636 -0.4352 -0.6449 +40217TIP3 H132258 0.877 1.110 23.353 0.4560 -0.8285 0.1189 +40217TIP3 H232259 0.867 1.134 23.502 0.1110 0.7693 -0.1387 +40218TIP3 OH232260 6.187 9.728 0.262 0.0290 0.0787 -0.2971 +40218TIP3 H132261 6.249 9.718 0.189 -0.0888 -2.8449 -0.1284 +40218TIP3 H232262 6.186 9.822 0.280 1.2005 0.7316 -3.0605 +40219TIP3 OH232263 3.175 1.011 0.684 -0.2894 0.3247 0.0148 +40219TIP3 H132264 3.097 1.049 0.644 0.5007 2.6508 0.5569 +40219TIP3 H232265 3.232 0.991 0.610 -1.4856 -1.7491 -0.4146 +40220TIP3 OH232266 3.688 2.451 0.274 0.4258 -0.0250 -0.7230 +40220TIP3 H132267 3.749 2.454 0.348 1.8973 -0.2988 -1.8749 +40220TIP3 H232268 3.653 2.362 0.277 1.9305 -0.6858 -1.4224 +40221TIP3 OH232269 8.746 5.869 3.597 -0.4065 -0.3596 0.0026 +40221TIP3 H132270 8.756 5.793 3.653 -1.3570 -0.9055 -0.5418 +40221TIP3 H232271 8.695 5.838 3.522 -2.6841 1.2635 0.7600 +40222TIP3 OH232272 1.518 4.890 1.115 -0.1867 0.0068 0.6514 +40222TIP3 H132273 1.605 4.851 1.116 -0.1884 0.0110 1.2675 +40222TIP3 H232274 1.472 4.845 1.044 0.6621 0.7706 -0.4176 +40223TIP3 OH232275 9.568 3.262 20.739 -0.0550 0.0431 0.2305 +40223TIP3 H132276 9.604 3.219 20.816 -0.8767 0.1031 0.6613 +40223TIP3 H232277 9.585 3.202 20.667 0.9454 0.1005 0.4096 +40224TIP3 OH232278 11.678 0.562 20.472 -0.3218 -0.5874 0.2153 +40224TIP3 H132279 11.621 0.638 20.485 1.8871 1.3718 -0.8723 +40224TIP3 H232280 11.663 0.536 20.381 1.4522 0.8455 -0.5375 +40225TIP3 OH232281 4.995 0.629 20.212 0.0484 -0.0709 0.8614 +40225TIP3 H132282 5.089 0.648 20.209 0.0232 -0.0823 -0.8102 +40225TIP3 H232283 4.981 0.567 20.141 -1.6370 1.9200 -0.6655 +40226TIP3 OH232284 5.448 10.952 20.441 0.3271 0.3937 -0.0644 +40226TIP3 H132285 5.480 11.042 20.448 1.4592 0.0301 -0.3378 +40226TIP3 H232286 5.366 10.959 20.393 0.8375 1.1988 -0.8546 +40227TIP3 OH232287 4.343 2.737 2.435 -0.4902 -0.1883 0.3114 +40227TIP3 H132288 4.438 2.752 2.434 -0.6211 0.6891 -0.1130 +40227TIP3 H232289 4.314 2.773 2.518 -0.3301 -1.3469 0.8873 +40228TIP3 OH232290 8.088 4.742 2.421 0.1233 -0.0208 -0.4258 +40228TIP3 H132291 8.075 4.650 2.442 0.2588 0.2487 0.9123 +40228TIP3 H232292 8.051 4.752 2.333 -1.3646 -0.9996 0.0598 +40229TIP3 OH232293 0.667 11.641 1.214 0.1477 0.0290 0.6039 +40229TIP3 H132294 0.576 11.669 1.225 0.2662 0.5573 0.2623 +40229TIP3 H232295 0.664 11.546 1.226 -0.3256 0.1269 1.3714 +40230TIP3 OH232296 11.197 10.157 22.863 -0.8060 -0.1271 0.0567 +40230TIP3 H132297 11.271 10.197 22.815 -1.1671 -0.0617 -0.4562 +40230TIP3 H232298 11.119 10.196 22.823 -1.1319 -0.4986 0.3233 +40231TIP3 OH232299 5.847 5.607 22.589 0.2380 -0.4328 0.3792 +40231TIP3 H132300 5.789 5.683 22.585 0.9748 0.1227 -2.1608 +40231TIP3 H232301 5.791 5.534 22.612 -1.3086 0.2462 -1.0204 +40232TIP3 OH232302 1.694 4.645 19.864 -0.7714 0.8370 -0.4724 +40232TIP3 H132303 1.611 4.614 19.828 -0.3585 0.1184 -0.8242 +40232TIP3 H232304 1.759 4.583 19.832 -0.1193 1.2859 -0.0491 +40233TIP3 OH232305 7.988 7.867 2.248 -0.2949 0.1746 -0.2233 +40233TIP3 H132306 7.951 7.810 2.180 -0.3364 0.3585 -0.3568 +40233TIP3 H232307 8.035 7.807 2.306 -2.1905 -0.3000 0.9283 +40234TIP3 OH232308 5.091 6.928 7.068 -0.1761 0.7676 -0.3425 +40234TIP3 H132309 5.052 6.919 7.155 1.0112 -0.9510 0.0387 +40234TIP3 H232310 5.157 6.997 7.078 0.2417 0.2896 0.2344 +40235TIP3 OH232311 4.994 4.237 4.642 -0.1810 -0.4833 -0.3478 +40235TIP3 H132312 5.009 4.156 4.593 1.8591 -0.4504 0.1232 +40235TIP3 H232313 5.023 4.217 4.731 2.3067 1.2626 -0.6622 +40236TIP3 OH232314 7.287 11.618 20.510 -0.0186 -0.0336 0.0121 +40236TIP3 H132315 7.292 11.558 20.584 -3.3789 0.2791 0.6514 +40236TIP3 H232316 7.211 11.588 20.459 -0.2161 2.0757 -1.0844 +40237TIP3 OH232317 4.017 8.242 21.352 0.0154 0.0535 -0.2542 +40237TIP3 H132318 4.046 8.256 21.442 -1.3184 1.2590 0.0238 +40237TIP3 H232319 4.098 8.248 21.300 0.6803 0.2594 0.7693 +40238TIP3 OH232320 2.465 10.229 3.002 -0.5262 0.6084 -0.2317 +40238TIP3 H132321 2.434 10.312 2.964 1.3636 1.1538 -0.6744 +40238TIP3 H232322 2.532 10.198 2.941 -1.1569 -1.2626 -0.0470 +40239TIP3 OH232323 6.729 7.865 3.133 0.2229 0.2275 -0.2653 +40239TIP3 H132324 6.716 7.931 3.201 -1.4998 -0.8101 0.5060 +40239TIP3 H232325 6.727 7.914 3.051 -3.8061 1.0246 0.0695 +40240TIP3 OH232326 5.080 7.689 22.028 0.3938 -0.1066 -0.0856 +40240TIP3 H132327 5.032 7.715 21.949 0.9389 1.4571 0.0652 +40240TIP3 H232328 5.123 7.607 22.004 -1.0156 -0.6806 -0.7580 +40241TIP3 OH232329 6.480 0.746 1.441 0.0727 -0.4015 0.1366 +40241TIP3 H132330 6.390 0.747 1.473 0.0264 0.6746 -0.0015 +40241TIP3 H232331 6.526 0.686 1.500 -0.4924 -0.1178 0.8765 +40242TIP3 OH232332 2.987 9.796 21.240 -0.5126 -0.3503 0.1203 +40242TIP3 H132333 2.990 9.816 21.334 -0.0998 -0.2326 0.0840 +40242TIP3 H232334 2.905 9.836 21.210 -0.1186 0.5619 0.2240 +40243TIP3 OH232335 1.318 8.985 20.206 -0.1190 0.0770 -0.2675 +40243TIP3 H132336 1.400 9.034 20.196 0.3709 -0.4716 0.9002 +40243TIP3 H232337 1.338 8.899 20.169 0.7319 -0.9531 2.4017 +40244TIP3 OH232338 2.411 1.668 18.975 -0.3786 0.0357 0.0261 +40244TIP3 H132339 2.386 1.633 18.889 0.4674 0.6630 -0.4831 +40244TIP3 H232340 2.422 1.590 19.030 -0.2796 -0.4078 -0.6112 +40245TIP3 OH232341 11.487 0.922 1.173 0.6377 0.0467 0.2954 +40245TIP3 H132342 11.423 0.858 1.146 -0.4860 1.0614 0.4658 +40245TIP3 H232343 11.556 0.917 1.107 0.3152 -0.9419 0.0207 +40246TIP3 OH232344 0.097 11.455 23.592 0.9510 0.1764 -0.2378 +40246TIP3 H132345 0.049 11.503 23.524 1.1437 0.5687 -0.1001 +40246TIP3 H232346 0.189 11.474 23.574 1.0579 -0.4659 -0.4188 +40247TIP3 OH232347 2.470 3.626 0.110 -0.7307 0.0126 0.8282 +40247TIP3 H132348 2.381 3.593 0.120 -0.3118 -0.7088 2.4416 +40247TIP3 H232349 2.511 3.613 0.196 1.6347 -1.7352 -0.4606 +40248TIP3 OH232350 4.725 6.060 21.472 0.3610 0.6063 0.5924 +40248TIP3 H132351 4.780 6.029 21.400 0.9816 0.6350 1.0457 +40248TIP3 H232352 4.636 6.047 21.441 0.6188 -0.0975 0.1182 +40249TIP3 OH232353 1.143 8.832 1.080 -0.2149 0.2286 -0.0736 +40249TIP3 H132354 1.099 8.778 1.015 -1.1891 0.1917 0.5997 +40249TIP3 H232355 1.107 8.920 1.068 0.0511 0.3519 0.0153 +40250TIP3 OH232356 9.099 1.613 23.362 0.2443 -0.2079 -0.3754 +40250TIP3 H132357 9.174 1.623 23.420 1.0960 -2.1929 -1.0498 +40250TIP3 H232358 9.028 1.584 23.420 0.6106 -0.4855 -0.0615 +40251TIP3 OH232359 2.088 5.219 20.133 0.2578 0.2875 0.2649 +40251TIP3 H132360 2.064 5.302 20.091 -2.5206 -0.7043 -0.3707 +40251TIP3 H232361 2.004 5.182 20.161 1.4607 -2.0363 1.0483 +40252TIP3 OH232362 1.081 8.076 19.485 0.1394 0.5840 0.8795 +40252TIP3 H132363 1.006 8.035 19.441 -1.0677 3.1540 0.3819 +40252TIP3 H232364 1.141 8.099 19.415 0.6485 0.0291 1.1231 +40253TIP3 OH232365 7.508 6.897 1.760 0.1614 -0.0363 -0.1630 +40253TIP3 H132366 7.508 6.923 1.852 -0.1530 0.2958 -0.2514 +40253TIP3 H232367 7.538 6.806 1.760 1.1428 0.2751 0.1683 +40254TIP3 OH232368 0.967 4.443 0.442 0.1739 -0.6541 0.5174 +40254TIP3 H132369 1.062 4.446 0.454 0.2839 1.3075 -0.4141 +40254TIP3 H232370 0.952 4.361 0.395 1.4251 -0.9348 0.5646 +40255TIP3 OH232371 2.614 5.664 20.443 -0.1099 0.5423 -0.0954 +40255TIP3 H132372 2.670 5.627 20.375 -0.3294 1.8525 -1.0159 +40255TIP3 H232373 2.640 5.756 20.449 -0.5511 0.6153 1.1355 +40256TIP3 OH232374 11.665 9.921 3.149 -0.7165 -0.3209 0.3597 +40256TIP3 H132375 11.641 9.923 3.241 1.7911 -0.9689 1.1117 +40256TIP3 H232376 11.680 10.013 3.125 -0.2401 -0.2386 0.9563 +40257TIP3 OH232377 8.478 6.374 0.436 -0.2947 0.0467 0.2984 +40257TIP3 H132378 8.429 6.387 0.517 1.4408 -1.2898 1.6458 +40257TIP3 H232379 8.430 6.307 0.388 -0.1222 -0.8321 1.3323 +40258TIP3 OH232380 7.277 0.455 23.415 0.1190 0.2113 -0.0260 +40258TIP3 H132381 7.236 0.398 23.479 1.2573 -1.3049 -0.5798 +40258TIP3 H232382 7.256 0.415 23.330 1.1835 0.4492 -0.4163 +40259TIP3 OH232383 3.554 10.637 22.542 0.3477 -0.1780 -0.3214 +40259TIP3 H132384 3.481 10.605 22.489 -0.0368 -1.8613 1.0988 +40259TIP3 H232385 3.609 10.559 22.556 2.5912 1.0894 -1.5527 +40260TIP3 OH232386 0.536 9.884 0.615 0.3785 -0.6179 -0.0935 +40260TIP3 H132387 0.555 9.978 0.605 -1.9254 -0.0528 0.2287 +40260TIP3 H232388 0.483 9.862 0.538 -0.3078 -1.2875 0.5544 +40261TIP3 OH232389 5.821 5.050 1.509 -0.0305 0.1906 0.4584 +40261TIP3 H132390 5.769 5.026 1.585 -0.5374 1.6715 0.6080 +40261TIP3 H232391 5.760 5.097 1.452 -0.2535 -2.7664 -1.9413 +40262TIP3 OH232392 5.565 10.708 22.537 -0.3194 0.5240 0.5089 +40262TIP3 H132393 5.565 10.617 22.563 -0.9863 0.8346 1.6354 +40262TIP3 H232394 5.658 10.731 22.528 0.0002 0.5745 3.2811 +40263TIP3 OH232395 8.752 1.855 23.485 -0.1589 0.2973 0.1917 +40263TIP3 H132396 8.758 1.893 23.397 0.6335 -0.4656 -0.0947 +40263TIP3 H232397 8.785 1.766 23.475 -1.7891 -0.4326 0.8862 +40264TIP3 OH232398 7.958 3.933 2.260 0.0021 0.2279 0.0724 +40264TIP3 H132399 7.920 3.907 2.344 1.6868 0.5081 0.9463 +40264TIP3 H232400 7.995 4.020 2.276 0.4082 0.2566 -0.9526 +40265TIP3 OH232401 2.225 5.215 21.771 -0.2580 0.1057 0.1772 +40265TIP3 H132402 2.273 5.139 21.802 -0.5476 -0.8904 -1.6801 +40265TIP3 H232403 2.257 5.288 21.824 -0.7308 -1.4383 2.7445 +40266TIP3 OH232404 8.293 5.512 0.176 0.0163 -0.0413 -0.2043 +40266TIP3 H132405 8.364 5.554 0.128 -0.2099 -0.0856 -0.5755 +40266TIP3 H232406 8.269 5.437 0.122 -0.4800 0.1139 -0.1961 +40267TIP3 OH232407 10.125 1.494 23.037 0.2403 -0.6547 0.3427 +40267TIP3 H132408 10.111 1.405 23.006 -1.0395 0.0612 -1.2712 +40267TIP3 H232409 10.038 1.527 23.057 0.8141 -0.1625 2.1741 +40268TIP3 OH232410 2.637 7.698 2.789 -0.0214 0.6485 1.0240 +40268TIP3 H132411 2.672 7.768 2.735 0.3124 -0.2192 0.0941 +40268TIP3 H232412 2.587 7.744 2.857 -3.0635 1.7676 -1.7131 +40269TIP3 OH232413 10.318 6.952 22.559 -0.0768 0.2076 0.2311 +40269TIP3 H132414 10.384 6.896 22.519 -0.8416 1.0318 -2.3878 +40269TIP3 H232415 10.368 7.023 22.600 0.7145 0.2285 -0.7457 +40270TIP3 OH232416 5.145 10.762 22.036 0.1685 0.1539 -0.4362 +40270TIP3 H132417 5.212 10.827 22.055 0.5231 -0.1026 -0.7944 +40270TIP3 H232418 5.149 10.702 22.110 2.5177 -1.6445 -1.8738 +40271TIP3 OH232419 7.976 5.249 0.144 -0.3608 0.0939 0.3900 +40271TIP3 H132420 7.924 5.204 0.211 0.1343 -1.7434 -0.4101 +40271TIP3 H232421 8.067 5.235 0.171 -0.1923 1.7263 0.7885 +40272TIP3 OH232422 7.367 11.451 3.450 0.4375 -0.2956 0.0781 +40272TIP3 H132423 7.355 11.505 3.372 0.0690 0.3884 0.6007 +40272TIP3 H232424 7.414 11.374 3.419 -0.0344 -0.2063 -0.8917 +40273TIP3 OH232425 11.389 1.506 22.978 -0.3701 -0.2525 0.0651 +40273TIP3 H132426 11.312 1.528 22.927 -0.3434 -0.2144 0.0402 +40273TIP3 H232427 11.380 1.414 23.000 0.0109 -0.4724 -0.6826 +40274TIP3 OH232428 1.701 7.724 2.239 -0.0301 -0.4896 0.3453 +40274TIP3 H132429 1.663 7.800 2.195 -0.0253 -0.2781 0.6985 +40274TIP3 H232430 1.774 7.760 2.290 0.9892 -0.9561 -0.7193 +40275TIP3 OH232431 11.511 10.613 3.034 0.3129 0.5426 -0.6134 +40275TIP3 H132432 11.463 10.534 3.059 -0.8377 -0.0500 -4.1657 +40275TIP3 H232433 11.585 10.582 2.983 -0.4750 1.6605 -2.5654 +40276TIP3 OH232434 1.416 7.942 1.964 0.6154 -0.1284 0.0377 +40276TIP3 H132435 1.356 7.951 2.038 -0.1062 0.6605 -0.6206 +40276TIP3 H232436 1.386 7.864 1.918 -0.4273 0.7004 -0.7290 +40277TIP3 OH232437 6.441 10.259 3.079 -0.1553 -0.2087 -0.1651 +40277TIP3 H132438 6.442 10.228 2.988 -0.5174 2.7931 -1.3114 +40277TIP3 H232439 6.521 10.311 3.087 0.8596 -1.9261 1.9072 +40278TIP3 OH232440 7.358 8.345 2.339 0.2954 0.2568 0.1217 +40278TIP3 H132441 7.321 8.415 2.392 -0.6238 1.1055 -1.5641 +40278TIP3 H232442 7.453 8.359 2.343 0.1733 0.9784 0.6354 +40279TIP3 OH232443 6.749 11.038 2.622 -0.3250 0.5872 -0.0204 +40279TIP3 H132444 6.753 11.127 2.656 1.7879 0.0930 1.2315 +40279TIP3 H232445 6.661 11.029 2.586 -0.8506 2.8982 0.5677 +40280TIP3 OH232446 0.922 3.812 20.472 0.1909 0.6381 -0.2090 +40280TIP3 H132447 0.969 3.895 20.474 -0.9470 1.3047 0.5285 +40280TIP3 H232448 0.860 3.818 20.545 0.7599 -1.2871 0.4993 +40281TIP3 OH232449 1.562 3.620 1.127 -0.2052 0.9590 0.0383 +40281TIP3 H132450 1.509 3.618 1.207 0.2122 0.6687 0.3172 +40281TIP3 H232451 1.635 3.678 1.148 0.2572 0.3710 0.1067 +40282TIP3 OH232452 4.202 10.394 21.920 -0.0382 -0.3992 -0.5537 +40282TIP3 H132453 4.218 10.398 22.014 -1.0343 -3.4197 -0.1377 +40282TIP3 H232454 4.106 10.394 21.911 0.0397 -0.0500 -1.5795 +40283TIP3 OH232455 1.970 7.364 3.751 -0.7297 -0.3463 0.7893 +40283TIP3 H132456 2.032 7.351 3.680 -0.5554 1.1624 0.6418 +40283TIP3 H232457 1.892 7.400 3.709 -0.4637 0.9897 1.3992 +40284TIP3 OH232458 6.804 6.481 21.910 0.2878 0.4399 0.6650 +40284TIP3 H132459 6.733 6.467 21.972 -0.0204 -2.2878 -0.1726 +40284TIP3 H232460 6.765 6.537 21.842 -0.1116 1.4303 1.6852 +40285TIP3 OH232461 2.577 8.926 0.276 -0.4561 -0.6549 0.2583 +40285TIP3 H132462 2.565 8.873 0.354 -0.9943 -0.2119 0.4792 +40285TIP3 H232463 2.672 8.927 0.262 -0.3797 -0.9698 0.7406 +40286TIP3 OH232464 9.087 7.676 22.155 -0.5096 -0.4783 -0.1392 +40286TIP3 H132465 9.043 7.727 22.087 -1.8104 0.1069 1.0793 +40286TIP3 H232466 9.030 7.685 22.232 1.7030 0.2818 1.5182 +40287TIP3 OH232467 1.743 4.230 1.271 0.5528 0.5753 -0.5337 +40287TIP3 H132468 1.724 4.153 1.326 3.2614 -0.7302 -1.2940 +40287TIP3 H232469 1.660 4.247 1.226 -0.1397 -1.9225 -0.3660 +40288TIP3 OH232470 2.716 4.960 22.947 -0.5374 0.3671 -0.5593 +40288TIP3 H132471 2.705 5.042 22.899 0.2244 0.9506 0.2241 +40288TIP3 H232472 2.800 4.971 22.993 -0.4723 -0.8206 -0.3812 +40289TIP3 OH232473 2.041 2.866 19.498 0.3996 -0.8320 -0.5450 +40289TIP3 H132474 2.062 2.952 19.534 -1.0162 0.1598 -1.9046 +40289TIP3 H232475 2.098 2.856 19.422 1.5689 -1.7722 0.4153 +40290TIP3 OH232476 9.730 0.198 0.459 -0.3264 0.2378 0.2405 +40290TIP3 H132477 9.668 0.261 0.422 0.6791 1.4608 0.5536 +40290TIP3 H232478 9.785 0.250 0.516 1.6958 -0.5957 -0.8498 +40291TIP3 OH232479 3.608 9.947 1.943 -0.3520 0.1731 0.4866 +40291TIP3 H132480 3.573 9.993 2.020 -1.5666 -1.0192 0.6988 +40291TIP3 H232481 3.698 9.926 1.967 0.4167 2.8436 0.1646 +40292TIP3 OH232482 9.266 5.240 1.124 -0.0729 -0.0537 0.3338 +40292TIP3 H132483 9.311 5.181 1.184 1.0989 -0.7623 -1.1911 +40292TIP3 H232484 9.199 5.186 1.083 -0.6910 0.3596 0.7773 +40293TIP3 OH232485 3.284 2.738 18.966 0.2519 0.1397 -0.2335 +40293TIP3 H132486 3.191 2.758 18.979 0.2809 -0.4991 1.1365 +40293TIP3 H232487 3.293 2.726 18.872 -1.7435 -3.0376 -0.1614 +40294TIP3 OH232488 8.957 10.642 0.013 -0.3665 0.1024 0.0244 +40294TIP3 H132489 8.883 10.689 0.051 -0.5692 -1.0347 1.0842 +40294TIP3 H232490 8.938 10.550 0.029 1.3485 -0.2053 0.4605 +40295TIP3 OH232491 5.716 10.894 20.544 0.3847 -0.2401 -0.0545 +40295TIP3 H132492 5.629 10.931 20.530 0.9420 1.9894 1.7080 +40295TIP3 H232493 5.752 10.944 20.618 3.3361 -0.6996 -1.0196 +40296TIP3 OH232494 8.916 4.658 20.618 1.0798 -0.1828 0.3133 +40296TIP3 H132495 8.828 4.695 20.618 1.2991 0.4245 1.7945 +40296TIP3 H232496 8.974 4.733 20.606 1.4384 -0.3853 0.7322 +40297TIP3 OH232497 10.502 4.939 21.761 -0.0568 -0.2883 0.0369 +40297TIP3 H132498 10.565 4.917 21.693 -0.3391 -2.8839 0.4807 +40297TIP3 H232499 10.552 4.987 21.827 1.5229 -2.2410 0.3563 +40298TIP3 OH232500 5.417 6.764 0.834 0.1881 0.0764 0.1115 +40298TIP3 H132501 5.331 6.761 0.876 -0.6610 -0.1621 -1.5634 +40298TIP3 H232502 5.417 6.688 0.775 1.2239 0.5378 -0.4936 +40299TIP3 OH232503 0.300 3.616 20.820 -0.1618 -0.8263 -0.2267 +40299TIP3 H132504 0.335 3.593 20.906 0.8582 0.3058 -0.3176 +40299TIP3 H232505 0.356 3.687 20.788 -0.8355 -0.8626 -1.6080 +40300TIP3 OH232506 1.099 11.050 2.563 0.2049 0.5329 -0.1749 +40300TIP3 H132507 1.086 11.057 2.469 -2.7824 -2.1172 -0.1400 +40300TIP3 H232508 1.011 11.059 2.600 1.1609 0.4714 2.2795 +40301TIP3 OH232509 9.791 0.326 20.688 -0.8461 -0.0266 -0.0264 +40301TIP3 H132510 9.840 0.402 20.721 0.5474 -0.5974 -0.7098 +40301TIP3 H232511 9.820 0.253 20.743 -1.1839 -0.3023 -0.2135 +40302TIP3 OH232512 7.289 9.606 19.783 0.0770 -0.0374 -0.1177 +40302TIP3 H132513 7.365 9.644 19.739 0.5217 -0.9971 -0.1911 +40302TIP3 H232514 7.213 9.646 19.739 0.5259 0.3544 -0.5465 +40303TIP3 OH232515 0.019 4.451 0.416 0.1105 0.2056 0.2465 +40303TIP3 H132516 0.114 4.443 0.416 0.1128 -0.0248 1.5455 +40303TIP3 H232517 -0.003 4.480 0.327 1.3967 0.4473 -0.0141 +40304TIP3 OH232518 1.608 10.742 0.311 0.9244 -0.6569 0.5683 +40304TIP3 H132519 1.686 10.779 0.270 0.6665 0.7404 1.2784 +40304TIP3 H232520 1.642 10.690 0.383 1.2421 -0.6632 0.4155 +40305TIP3 OH232521 7.442 5.413 20.801 0.4595 0.1045 0.7774 +40305TIP3 H132522 7.474 5.322 20.805 -0.4126 -0.1858 1.2989 +40305TIP3 H232523 7.515 5.462 20.763 0.3909 -1.0808 -1.0289 +40306TIP3 OH232524 9.338 4.839 2.060 0.0902 0.7602 0.2243 +40306TIP3 H132525 9.420 4.795 2.084 0.3366 0.8776 -0.3880 +40306TIP3 H232526 9.277 4.767 2.043 -0.8557 0.5990 3.5158 +40307TIP3 OH232527 4.777 2.632 23.364 0.2214 -0.0922 0.5102 +40307TIP3 H132528 4.760 2.637 23.270 -0.8484 0.4308 0.7135 +40307TIP3 H232529 4.729 2.707 23.401 1.3318 0.2248 1.3784 +40308TIP3 OH232530 8.740 9.144 0.719 0.3904 0.1547 0.1999 +40308TIP3 H132531 8.691 9.149 0.637 -1.5784 1.3476 1.3634 +40308TIP3 H232532 8.721 9.057 0.754 0.7888 -0.1468 -0.3159 +40309TIP3 OH232533 1.938 5.478 21.746 -0.5576 0.1297 -0.2980 +40309TIP3 H132534 1.965 5.570 21.743 -1.1259 0.3058 -0.0450 +40309TIP3 H232535 1.994 5.435 21.680 0.3838 0.4719 0.2557 +40310TIP3 OH232536 3.668 5.414 3.740 -0.0366 0.4077 0.0810 +40310TIP3 H132537 3.581 5.448 3.761 0.1922 0.6746 0.6133 +40310TIP3 H232538 3.667 5.324 3.772 -0.5092 0.0126 -0.9763 +40311TIP3 OH232539 10.370 6.068 2.974 0.2667 -0.2721 -0.0293 +40311TIP3 H132540 10.328 6.140 3.021 0.1098 1.8847 -3.1292 +40311TIP3 H232541 10.311 6.050 2.900 0.8999 -2.8378 -0.0239 +40312TIP3 OH232542 3.662 3.391 22.605 -0.1438 -0.4173 -0.0829 +40312TIP3 H132543 3.721 3.445 22.552 1.6029 0.0987 2.2049 +40312TIP3 H232544 3.721 3.344 22.665 -1.9447 -1.4043 0.9910 +40313TIP3 OH232545 3.504 1.128 2.574 -0.4853 0.2300 0.0897 +40313TIP3 H132546 3.554 1.205 2.601 -0.1390 -0.4281 1.4070 +40313TIP3 H232547 3.413 1.154 2.588 -0.3613 0.3190 0.8125 +40314TIP3 OH232548 8.030 11.282 23.234 0.1751 0.1811 -0.4194 +40314TIP3 H132549 7.968 11.285 23.162 -0.3884 -0.0579 0.0417 +40314TIP3 H232550 8.110 11.244 23.196 0.1392 0.7592 -1.0826 +40315TIP3 OH232551 2.008 5.933 19.541 -0.3875 -0.2311 0.2117 +40315TIP3 H132552 1.999 6.026 19.518 0.0421 -0.0361 0.8007 +40315TIP3 H232553 2.007 5.888 19.457 -1.6476 0.2043 -0.0410 +40316TIP3 OH232554 5.766 0.093 3.660 0.2197 0.0511 -0.1269 +40316TIP3 H132555 5.724 0.027 3.715 1.0869 -1.1374 -0.8376 +40316TIP3 H232556 5.695 0.132 3.610 -0.2552 -0.6076 0.0333 +40317TIP3 OH232557 2.107 6.071 2.412 -0.5463 -0.2181 0.4549 +40317TIP3 H132558 2.083 5.990 2.367 -1.8212 0.6671 -0.5150 +40317TIP3 H232559 2.187 6.049 2.459 -1.3000 -2.2819 0.8887 +40318TIP3 OH232560 10.299 0.643 1.037 0.5886 0.6039 -0.4712 +40318TIP3 H132561 10.382 0.673 1.074 0.8507 -0.3171 -0.2890 +40318TIP3 H232562 10.242 0.720 1.040 0.1176 0.2865 3.2188 +40319TIP3 OH232563 7.792 6.962 20.765 -0.3749 -0.3541 0.3864 +40319TIP3 H132564 7.805 6.881 20.815 0.5852 -1.6329 -1.7737 +40319TIP3 H232565 7.715 6.945 20.711 1.9234 -1.4832 -2.8638 +40320TIP3 OH232566 8.900 5.536 3.334 0.0370 0.5651 -0.0697 +40320TIP3 H132567 8.855 5.513 3.416 0.8753 0.3853 0.3616 +40320TIP3 H232568 8.887 5.460 3.277 2.3783 -0.9068 1.1745 +40321TIP3 OH232569 0.254 7.573 1.193 0.1336 0.5265 -0.1731 +40321TIP3 H132570 0.332 7.517 1.194 1.6836 2.5606 1.1581 +40321TIP3 H232571 0.189 7.524 1.243 1.5617 0.0342 1.2938 +40322TIP3 OH232572 2.339 2.850 2.827 -0.6615 -0.0221 -1.2234 +40322TIP3 H132573 2.399 2.924 2.835 -1.5974 0.9520 -2.6069 +40322TIP3 H232574 2.390 2.781 2.785 -0.1337 0.2969 -1.1103 +40323TIP3 OH232575 1.160 6.185 22.061 0.7942 0.4888 -0.2527 +40323TIP3 H132576 1.115 6.130 22.125 -0.5461 0.5433 -1.1161 +40323TIP3 H232577 1.123 6.272 22.072 -0.4186 0.2424 -1.9174 +40324TIP3 OH232578 4.497 8.220 22.565 0.1861 0.4749 0.0431 +40324TIP3 H132579 4.457 8.173 22.491 -1.0852 2.0722 -0.3513 +40324TIP3 H232580 4.588 8.193 22.565 -0.1484 -0.7541 -1.1374 +40325TIP3 OH232581 11.142 8.703 2.005 0.0414 0.0519 -0.3532 +40325TIP3 H132582 11.220 8.692 1.951 0.1344 -1.4472 0.0524 +40325TIP3 H232583 11.074 8.733 1.943 0.1179 -1.7170 -1.3419 +40326TIP3 OH232584 2.676 0.396 0.287 -0.2030 0.1226 -0.2037 +40326TIP3 H132585 2.644 0.448 0.213 -2.6670 0.4684 0.9842 +40326TIP3 H232586 2.727 0.458 0.339 0.3383 0.2494 -0.8773 +40327TIP3 OH232587 7.942 1.078 1.374 0.4669 -0.0245 0.0587 +40327TIP3 H132588 7.914 1.104 1.287 -0.5761 -1.7585 -0.1553 +40327TIP3 H232589 7.861 1.079 1.426 0.5786 -1.7073 0.2986 +40328TIP3 OH232590 0.864 10.741 19.895 -0.3248 0.1362 -0.0010 +40328TIP3 H132591 0.799 10.737 19.825 -1.7304 -0.5142 1.2655 +40328TIP3 H232592 0.938 10.690 19.863 -0.7425 0.2482 -1.1787 +40329TIP3 OH232593 10.033 10.996 2.512 0.2012 0.5739 -0.2030 +40329TIP3 H132594 9.983 10.914 2.510 0.9893 0.0677 0.4754 +40329TIP3 H232595 10.025 11.031 2.423 0.6511 -0.7363 -0.7840 +40330TIP3 OH232596 11.392 4.886 3.916 0.5756 0.2127 -0.1443 +40330TIP3 H132597 11.329 4.954 3.894 -0.7114 -0.9020 -0.0131 +40330TIP3 H232598 11.404 4.895 4.011 0.8213 0.5867 -0.2077 +40331TIP3 OH232599 1.038 7.008 2.960 0.2780 0.0352 -0.3857 +40331TIP3 H132600 0.981 7.066 2.908 0.7540 -0.0756 -1.0414 +40331TIP3 H232601 1.070 6.943 2.897 -1.4537 -1.9054 0.6137 +40332TIP3 OH232602 3.951 1.428 3.173 0.5263 0.5288 -0.1570 +40332TIP3 H132603 3.892 1.500 3.194 -0.7264 -0.3831 -0.4261 +40332TIP3 H232604 3.893 1.354 3.152 1.7422 -0.0193 -1.8295 +40333TIP3 OH232605 0.111 2.841 23.479 0.2263 -0.0121 -0.2990 +40333TIP3 H132606 0.162 2.777 23.529 2.0974 2.2531 0.8571 +40333TIP3 H232607 0.171 2.871 23.411 -0.6552 0.4578 -0.8901 +40334TIP3 OH232608 11.546 2.805 21.045 0.2787 0.1412 -0.3566 +40334TIP3 H132609 11.513 2.867 20.981 0.1708 0.7405 0.2746 +40334TIP3 H232610 11.533 2.719 21.004 -0.1325 0.4952 -0.9779 +40335TIP3 OH232611 4.433 6.115 21.958 0.0696 -0.0039 -0.3447 +40335TIP3 H132612 4.423 6.183 22.025 -1.6761 -1.9829 1.5603 +40335TIP3 H232613 4.455 6.162 21.878 0.2084 2.6534 1.1640 +40336TIP3 OH232614 0.015 4.722 1.680 -0.6077 -0.0764 0.2098 +40336TIP3 H132615 0.011 4.778 1.758 -1.8161 -0.2921 0.3177 +40336TIP3 H232616 0.089 4.757 1.630 1.2336 -0.9211 2.1649 +40337TIP3 OH232617 8.238 4.572 22.491 0.0308 0.1283 -0.2395 +40337TIP3 H132618 8.151 4.588 22.526 -0.4653 -1.1433 -0.8480 +40337TIP3 H232619 8.297 4.596 22.563 -0.7855 1.0951 0.1404 +40338TIP3 OH232620 10.047 5.025 2.231 -0.0176 0.4396 -0.2257 +40338TIP3 H132621 10.043 4.930 2.237 1.2631 0.3168 -1.0934 +40338TIP3 H232622 9.970 5.049 2.179 -0.5061 -0.0770 0.2375 +40339TIP3 OH232623 10.208 1.335 22.384 -0.0772 0.1847 -0.3860 +40339TIP3 H132624 10.166 1.374 22.460 0.2413 -0.4655 0.1410 +40339TIP3 H232625 10.155 1.258 22.365 0.2056 -0.0036 -0.4228 +40340TIP3 OH232626 0.855 5.136 0.354 0.0969 0.6457 -0.2771 +40340TIP3 H132627 0.817 5.061 0.399 0.6992 0.3817 -0.2007 +40340TIP3 H232628 0.948 5.114 0.345 0.5182 1.8650 0.7806 +40341TIP3 OH232629 5.750 8.094 20.599 -0.2412 0.0602 0.1023 +40341TIP3 H132630 5.793 8.175 20.629 0.1449 -0.7595 1.9322 +40341TIP3 H232631 5.662 8.098 20.637 -0.8675 0.4247 -1.3125 +40342TIP3 OH232632 3.791 1.898 0.812 0.0939 0.5343 0.1748 +40342TIP3 H132633 3.695 1.897 0.803 0.2832 0.9461 -3.2645 +40342TIP3 H232634 3.809 1.837 0.883 -2.6551 -0.5581 0.0706 +40343TIP3 OH232635 8.145 9.089 1.386 -0.1036 0.1694 -0.4593 +40343TIP3 H132636 8.222 9.099 1.442 1.4129 2.9199 -2.7380 +40343TIP3 H232637 8.167 9.019 1.325 -0.8790 -1.3483 0.9302 +40344TIP3 OH232638 3.692 4.686 1.375 0.2290 -0.2268 0.6592 +40344TIP3 H132639 3.643 4.683 1.293 0.2167 -2.9481 0.6667 +40344TIP3 H232640 3.770 4.738 1.354 -1.4721 2.2796 0.0358 +40345TIP3 OH232641 6.979 11.114 22.039 -0.0914 0.2430 -0.6776 +40345TIP3 H132642 6.983 11.155 22.126 0.9286 -2.0987 0.4687 +40345TIP3 H232643 6.998 11.185 21.978 0.8495 1.6362 1.1237 +40346TIP3 OH232644 7.862 3.489 1.050 -0.2879 -0.0948 -0.5119 +40346TIP3 H132645 7.887 3.496 1.142 -0.7592 0.2508 -0.4098 +40346TIP3 H232646 7.930 3.538 1.003 -1.2067 1.5790 -0.1665 +40347TIP3 OH232647 8.280 9.296 23.113 -0.3442 -0.2187 -0.2009 +40347TIP3 H132648 8.351 9.340 23.161 -0.8393 1.2399 -0.7472 +40347TIP3 H232649 8.318 9.274 23.028 0.5538 -2.8617 0.7850 +40348TIP3 OH232650 3.353 4.512 23.455 0.0042 -0.0084 0.1480 +40348TIP3 H132651 3.348 4.592 23.402 -0.9165 -0.7674 -0.9379 +40348TIP3 H232652 3.282 4.521 23.518 0.5639 0.4998 0.7231 +40349TIP3 OH232653 6.894 5.382 3.506 -0.5246 0.2228 -0.3970 +40349TIP3 H132654 6.966 5.443 3.522 -0.4664 -0.4146 2.1717 +40349TIP3 H232655 6.921 5.301 3.550 -1.6813 -0.9018 -1.6430 +40350TIP3 OH232656 0.790 1.407 22.741 0.3840 0.3131 0.5697 +40350TIP3 H132657 0.820 1.465 22.671 1.2901 0.5322 1.1219 +40350TIP3 H232658 0.869 1.360 22.769 0.1642 0.6528 1.8321 +40351TIP3 OH232659 9.881 9.839 22.599 -0.0352 0.4220 0.3016 +40351TIP3 H132660 9.844 9.750 22.602 0.4773 0.2139 0.6693 +40351TIP3 H232661 9.929 9.842 22.516 0.3753 0.1744 0.5256 +40352TIP3 OH232662 5.346 1.339 0.318 -1.0104 -0.7206 -1.1705 +40352TIP3 H132663 5.312 1.280 0.386 -0.4985 0.9630 0.6670 +40352TIP3 H232664 5.440 1.341 0.334 -0.8158 -0.7103 -2.3008 +40353TIP3 OH232665 1.686 11.096 1.917 0.1309 0.0593 0.1398 +40353TIP3 H132666 1.604 11.131 1.951 0.4519 -0.0207 1.0328 +40353TIP3 H232667 1.745 11.096 1.993 0.0501 -2.6917 0.3050 +40354TIP3 OH232668 6.628 7.096 0.801 -0.0719 0.4964 0.2792 +40354TIP3 H132669 6.554 7.036 0.810 0.8638 -0.7916 -0.2597 +40354TIP3 H232670 6.654 7.116 0.891 -0.2249 -0.1614 0.4797 +40355TIP3 OH232671 7.700 9.100 3.303 -0.4870 -0.4994 0.0330 +40355TIP3 H132672 7.691 9.011 3.334 -2.0692 0.0172 1.1794 +40355TIP3 H232673 7.633 9.109 3.235 -0.7716 0.0015 0.3755 +40356TIP3 OH232674 2.379 9.088 0.172 0.1612 0.4723 0.1778 +40356TIP3 H132675 2.335 9.021 0.120 0.0864 -0.6123 1.5910 +40356TIP3 H232676 2.447 9.042 0.220 -0.3375 1.2541 1.7102 +40357TIP3 OH232677 11.536 8.290 22.178 0.8325 0.2401 0.0579 +40357TIP3 H132678 11.586 8.356 22.130 1.4441 1.1666 1.8599 +40357TIP3 H232679 11.600 8.249 22.237 0.1168 -0.8287 0.1244 +40358TIP3 OH232680 8.156 9.179 20.805 0.1961 0.0424 -0.3077 +40358TIP3 H132681 8.243 9.212 20.825 0.3706 -0.0388 -0.9170 +40358TIP3 H232682 8.158 9.088 20.833 -0.1664 0.4264 1.0267 +40359TIP3 OH232683 2.321 6.485 23.224 -0.0029 -0.3046 0.2535 +40359TIP3 H132684 2.348 6.576 23.240 -1.5940 0.3534 -0.5505 +40359TIP3 H232685 2.397 6.444 23.183 0.1289 1.2084 -1.1213 +40360TIP3 OH232686 2.694 6.177 20.609 0.2806 0.6395 -0.1539 +40360TIP3 H132687 2.641 6.101 20.636 0.6077 -0.1958 -1.7522 +40360TIP3 H232688 2.735 6.150 20.527 3.2878 1.2233 1.0331 +40361TIP3 OH232689 1.127 2.225 4.736 0.2687 0.0046 -0.1119 +40361TIP3 H132690 1.098 2.311 4.704 1.0754 -0.3540 -1.9413 +40361TIP3 H232691 1.080 2.213 4.819 0.5808 2.4442 0.4785 +40362TIP3 OH232692 2.916 9.943 0.193 -0.0206 0.4101 -0.1355 +40362TIP3 H132693 2.958 9.954 0.279 -1.3900 1.6543 0.4192 +40362TIP3 H232694 2.865 9.862 0.202 0.7337 -0.0804 -0.1781 +40363TIP3 OH232695 7.726 1.052 1.516 -0.7291 -0.2127 -0.5784 +40363TIP3 H132696 7.692 0.967 1.543 -3.4555 1.4613 1.8732 +40363TIP3 H232697 7.678 1.072 1.435 1.4588 -1.7383 -2.3947 +40364TIP3 OH232698 6.759 10.647 20.796 0.1724 0.5348 0.3953 +40364TIP3 H132699 6.761 10.617 20.705 -1.0010 0.9508 0.2195 +40364TIP3 H232700 6.745 10.567 20.847 1.7207 0.1741 0.3037 +40365TIP3 OH232701 3.420 10.817 22.720 0.2512 -0.6592 -0.7278 +40365TIP3 H132702 3.423 10.769 22.637 -0.7437 -1.1394 -0.4943 +40365TIP3 H232703 3.510 10.813 22.753 0.8015 0.0585 -2.0673 +40366TIP3 OH232704 1.053 10.565 2.387 -0.1227 0.5490 0.6280 +40366TIP3 H132705 0.976 10.545 2.440 -0.6452 1.5953 0.2987 +40366TIP3 H232706 1.127 10.543 2.442 -0.6546 0.0648 1.1647 +40367TIP3 OH232707 2.011 3.692 23.321 -0.0936 -0.1329 0.2998 +40367TIP3 H132708 2.100 3.656 23.319 0.0361 0.1805 0.4194 +40367TIP3 H232709 1.968 3.654 23.245 0.6655 1.0515 -0.7597 +40368TIP3 OH232710 9.881 9.040 20.905 0.2183 -0.0938 -0.0416 +40368TIP3 H132711 9.807 9.002 20.951 0.9716 -1.2152 0.2709 +40368TIP3 H232712 9.900 8.978 20.834 1.5839 -0.4543 0.5936 +40369TIP3 OH232713 6.763 4.445 20.237 0.2046 -0.1305 -0.3320 +40369TIP3 H132714 6.816 4.372 20.203 0.1758 -0.6348 0.6605 +40369TIP3 H232715 6.673 4.422 20.212 0.2746 -0.0972 -0.6127 +40370TIP3 OH232716 2.051 1.098 21.955 -0.1915 -0.2309 0.2633 +40370TIP3 H132717 2.037 1.148 22.035 2.8800 0.3779 0.5618 +40370TIP3 H232718 1.974 1.042 21.947 -0.7443 -0.0926 3.4594 +40371TIP3 OH232719 2.272 11.440 0.645 -0.0545 0.0597 0.1615 +40371TIP3 H132720 2.279 11.350 0.677 1.2799 0.0538 -0.0815 +40371TIP3 H232721 2.192 11.441 0.593 1.5047 -1.8680 -2.4720 +40372TIP3 OH232722 0.267 7.649 19.826 0.4321 0.2892 0.3120 +40372TIP3 H132723 0.340 7.670 19.767 1.4606 -0.3395 1.3114 +40372TIP3 H232724 0.281 7.557 19.849 -2.6374 -0.9565 -2.1437 +40373TIP3 OH232725 4.279 6.760 22.831 -0.5028 0.3631 -0.5949 +40373TIP3 H132726 4.209 6.802 22.881 0.5701 1.3856 0.1196 +40373TIP3 H232727 4.350 6.825 22.831 1.9888 -2.0295 2.2221 +40374TIP3 OH232728 1.552 5.428 1.827 0.1141 -0.2450 -0.1241 +40374TIP3 H132729 1.526 5.499 1.769 -0.8911 0.5046 1.1715 +40374TIP3 H232730 1.470 5.393 1.862 0.6342 -1.4516 -0.0407 +40375TIP3 OH232731 7.773 9.706 2.227 0.0537 -0.3813 0.6524 +40375TIP3 H132732 7.773 9.758 2.307 1.0855 -1.3218 1.2756 +40375TIP3 H232733 7.835 9.636 2.243 2.2406 0.8016 -1.8697 +40376TIP3 OH232734 3.164 9.393 22.272 -0.2477 0.1236 0.0184 +40376TIP3 H132735 3.216 9.452 22.326 -0.6338 0.3367 0.1653 +40376TIP3 H232736 3.178 9.306 22.310 2.5827 -0.3896 -1.8908 +40377TIP3 OH232737 11.443 2.803 22.650 -0.3021 -0.1230 -0.2452 +40377TIP3 H132738 11.470 2.712 22.636 -0.2705 -0.3232 0.9804 +40377TIP3 H232739 11.499 2.854 22.592 0.9495 -0.7459 0.3638 +40378TIP3 OH232740 7.378 11.108 21.945 0.6367 -0.3747 -0.7253 +40378TIP3 H132741 7.332 11.192 21.943 0.0038 -0.6806 0.0113 +40378TIP3 H232742 7.343 11.060 21.870 2.0969 0.5418 -2.0471 +40379TIP3 OH232743 11.605 8.299 3.415 0.6140 -0.0213 0.3579 +40379TIP3 H132744 11.575 8.295 3.325 0.0743 0.2041 0.5245 +40379TIP3 H232745 11.681 8.239 3.418 1.7353 1.2911 -0.6539 +40380TIP3 OH232746 7.296 6.489 19.961 -0.7590 -0.0683 0.4631 +40380TIP3 H132747 7.233 6.539 19.909 -1.3393 1.4756 2.5429 +40380TIP3 H232748 7.245 6.414 19.992 -0.5878 -0.6473 -0.5901 +40381TIP3 OH232749 5.422 7.973 22.054 0.3922 -0.5291 -0.6833 +40381TIP3 H132750 5.341 7.925 22.071 0.4912 -0.3033 0.5099 +40381TIP3 H232751 5.427 7.979 21.958 -2.2283 1.4759 -0.8252 +40382TIP3 OH232752 7.981 11.026 0.973 0.2837 0.7427 0.5835 +40382TIP3 H132753 7.898 11.073 0.962 0.0953 0.2440 -0.1969 +40382TIP3 H232754 8.030 11.044 0.894 0.7798 0.7429 0.8874 +40383TIP3 OH232755 4.422 5.258 21.400 -0.6296 -0.2992 0.3660 +40383TIP3 H132756 4.352 5.233 21.460 -0.8586 0.4450 0.4107 +40383TIP3 H232757 4.469 5.328 21.445 -1.4326 0.9923 -0.7376 +40384TIP3 OH232758 1.517 6.557 1.634 -0.2131 -0.3663 -0.2378 +40384TIP3 H132759 1.484 6.469 1.652 1.2822 -0.7431 0.8509 +40384TIP3 H232760 1.509 6.603 1.718 -0.1794 0.2667 -0.5772 +40385TIP3 OH232761 1.036 3.364 21.645 0.0684 -0.5536 0.5813 +40385TIP3 H132762 1.017 3.427 21.575 1.9710 -1.0845 -0.4783 +40385TIP3 H232763 0.951 3.343 21.682 -0.8803 0.5945 -0.8393 +40386TIP3 OH232764 10.014 6.780 23.095 0.1229 -0.5803 -0.3181 +40386TIP3 H132765 10.031 6.873 23.110 -1.2492 -0.4074 0.3391 +40386TIP3 H232766 10.051 6.736 23.171 -0.9377 -0.3539 0.3585 +40387TIP3 OH232767 2.470 8.776 20.864 -0.5604 -0.5862 0.4864 +40387TIP3 H132768 2.503 8.865 20.853 2.9582 -1.7701 -0.0482 +40387TIP3 H232769 2.509 8.727 20.791 -2.3008 -2.5998 0.8061 +40388TIP3 OH232770 5.909 4.045 1.367 0.2199 0.3042 -0.1388 +40388TIP3 H132771 5.872 3.966 1.405 1.4563 -0.5260 -0.5840 +40388TIP3 H232772 5.899 4.112 1.435 0.4458 -0.6048 0.8170 +40389TIP3 OH232773 0.244 11.223 1.389 -0.3661 0.0130 -0.1806 +40389TIP3 H132774 0.296 11.291 1.430 -1.0307 -0.6904 1.9294 +40389TIP3 H232775 0.304 11.148 1.382 0.1595 0.5507 -1.8641 +40390TIP3 OH232776 6.772 2.512 21.869 -0.6015 -0.0185 0.6407 +40390TIP3 H132777 6.867 2.497 21.874 -0.5415 0.2058 0.2223 +40390TIP3 H232778 6.741 2.448 21.806 -0.5503 0.6766 -0.1029 +40391TIP3 OH232779 5.612 10.038 22.725 0.0321 0.1471 -0.2801 +40391TIP3 H132780 5.570 9.951 22.723 -0.3790 0.3189 -3.2325 +40391TIP3 H232781 5.554 10.090 22.780 -2.2087 -0.3702 -1.9925 +40392TIP3 OH232782 6.584 3.514 3.054 0.1046 0.0447 -0.3069 +40392TIP3 H132783 6.661 3.458 3.060 0.4839 0.5539 -0.3338 +40392TIP3 H232784 6.550 3.518 3.144 1.5993 1.8580 0.2419 +40393TIP3 OH232785 5.726 5.403 21.427 0.1450 0.0609 -0.0498 +40393TIP3 H132786 5.652 5.453 21.462 -0.8055 0.3025 -2.2243 +40393TIP3 H232787 5.686 5.330 21.380 1.3763 -0.7458 0.1164 +40394TIP3 OH232788 7.671 2.171 20.020 -0.0447 -0.2926 -1.0624 +40394TIP3 H132789 7.646 2.155 20.111 -0.4804 0.4427 -1.0400 +40394TIP3 H232790 7.589 2.163 19.971 -0.0088 0.3707 -1.2394 +40395TIP3 OH232791 8.926 0.650 2.341 0.1764 0.5813 0.3257 +40395TIP3 H132792 8.996 0.624 2.281 0.2377 -2.5180 1.5669 +40395TIP3 H232793 8.852 0.671 2.283 0.7276 -0.7086 -0.9100 +40396TIP3 OH232794 2.603 3.284 20.447 0.1390 0.0642 0.3929 +40396TIP3 H132795 2.604 3.207 20.504 -0.5775 0.1380 0.5183 +40396TIP3 H232796 2.511 3.296 20.425 0.5322 -0.8151 -1.9769 +40397TIP3 OH232797 5.913 9.029 23.335 -0.2580 0.1010 -0.0396 +40397TIP3 H132798 5.876 9.094 23.274 -0.4286 -0.7867 -0.8948 +40397TIP3 H232799 5.929 8.952 23.282 -1.9084 -1.2643 1.3254 +40398TIP3 OH232800 9.228 1.811 21.712 -0.2126 0.0837 0.0540 +40398TIP3 H132801 9.221 1.880 21.647 0.2813 0.1791 0.0987 +40398TIP3 H232802 9.156 1.752 21.692 -0.9883 0.9014 0.3643 +40399TIP3 OH232803 0.726 6.865 20.719 -0.7714 0.9039 -0.1450 +40399TIP3 H132804 0.731 6.886 20.812 -1.3068 -0.9157 0.3370 +40399TIP3 H232805 0.683 6.780 20.716 -0.5875 0.8346 -2.0583 +40400TIP3 OH232806 4.742 6.305 23.222 0.1924 0.0242 0.1792 +40400TIP3 H132807 4.790 6.353 23.290 -1.4392 -1.0262 2.1961 +40400TIP3 H232808 4.654 6.292 23.260 -0.6908 -0.8857 -2.0338 +40401TIP3 OH232809 11.025 3.091 0.739 0.0303 0.7258 0.5818 +40401TIP3 H132810 10.951 3.037 0.763 -0.3953 0.9075 -0.2758 +40401TIP3 H232811 11.071 3.041 0.672 -1.1769 1.9700 -1.2995 +40402TIP3 OH232812 9.432 11.383 22.170 -0.0230 0.5519 0.7867 +40402TIP3 H132813 9.452 11.386 22.263 2.7778 0.2194 0.2774 +40402TIP3 H232814 9.378 11.304 22.160 -1.7240 1.4481 2.2701 +40403TIP3 OH232815 7.409 0.538 0.284 0.1060 0.6763 0.1221 +40403TIP3 H132816 7.362 0.482 0.346 0.0016 1.5135 0.8231 +40403TIP3 H232817 7.454 0.477 0.226 0.6532 -0.1430 1.3619 +40404TIP3 OH232818 4.071 4.902 22.900 0.1286 0.2211 0.0791 +40404TIP3 H132819 4.161 4.872 22.917 0.6239 0.1057 -2.2662 +40404TIP3 H232820 4.067 4.989 22.940 0.7185 -0.4364 1.6451 +40405TIP3 OH232821 11.501 5.569 21.034 0.2933 -0.2875 0.0640 +40405TIP3 H132822 11.565 5.633 21.003 0.8102 -1.1852 -0.7544 +40405TIP3 H232823 11.480 5.517 20.956 -0.4385 -0.8474 0.6239 +40406TIP3 OH232824 3.998 7.940 3.559 -0.5886 0.0613 -0.1448 +40406TIP3 H132825 3.977 7.954 3.467 1.0400 -0.0983 -0.5799 +40406TIP3 H232826 3.959 8.015 3.604 -1.2213 0.2528 -0.9901 +40407TIP3 OH232827 0.547 1.174 0.387 0.1011 -0.3621 -0.2941 +40407TIP3 H132828 0.547 1.138 0.476 -0.3288 -0.6881 -0.4240 +40407TIP3 H232829 0.502 1.108 0.334 -0.1278 0.0783 -0.6548 +40408TIP3 OH232830 0.815 4.524 2.432 -0.1763 -0.5373 -0.8995 +40408TIP3 H132831 0.881 4.548 2.367 -0.1702 -1.6519 -1.3271 +40408TIP3 H232832 0.801 4.604 2.483 -0.3674 0.4375 -2.4167 +40409TIP3 OH232833 10.884 11.337 1.005 -0.0563 0.4100 -0.3755 +40409TIP3 H132834 10.891 11.244 0.982 0.8463 1.0108 -2.9208 +40409TIP3 H232835 10.805 11.367 0.961 0.2431 1.0787 -0.4703 +40410TIP3 OH232836 4.382 6.099 0.362 -0.6100 -0.0652 -0.3368 +40410TIP3 H132837 4.322 6.025 0.367 -0.3214 -0.2552 0.5440 +40410TIP3 H232838 4.468 6.061 0.381 -0.6452 0.7061 1.6441 +40411TIP3 OH232839 10.265 8.268 22.751 0.5687 -0.1652 -0.2212 +40411TIP3 H132840 10.197 8.324 22.790 1.5042 0.9631 -0.1303 +40411TIP3 H232841 10.224 8.182 22.742 -0.4117 0.1229 1.1502 +40412TIP3 OH232842 9.581 3.892 4.214 -0.0765 0.5464 0.0722 +40412TIP3 H132843 9.645 3.826 4.186 0.8077 1.3520 0.1487 +40412TIP3 H232844 9.497 3.846 4.212 0.5543 -0.6620 0.3968 +40413TIP3 OH232845 3.650 11.280 3.900 -0.0782 -0.2154 0.1213 +40413TIP3 H132846 3.721 11.344 3.909 0.2835 0.0057 -3.0027 +40413TIP3 H232847 3.570 11.332 3.912 0.2472 0.3415 -0.0561 +40414TIP3 OH232848 7.327 10.077 1.637 -0.1629 -0.4748 -0.0925 +40414TIP3 H132849 7.247 10.025 1.645 -0.5942 0.2891 0.8858 +40414TIP3 H232850 7.365 10.076 1.726 1.0968 -1.0846 -0.6096 +40415TIP3 OH232851 1.627 5.644 22.259 0.6368 -0.3160 -0.2612 +40415TIP3 H132852 1.681 5.571 22.229 -0.0330 -1.1991 0.6090 +40415TIP3 H232853 1.537 5.613 22.249 0.3610 0.0534 0.9348 +40416TIP3 OH232854 0.029 2.394 20.213 -0.3135 0.4932 0.2850 +40416TIP3 H132855 -0.054 2.427 20.178 1.2729 2.3240 -2.0755 +40416TIP3 H232856 0.042 2.443 20.294 -0.6594 1.6189 -0.3160 +40417TIP3 OH232857 1.401 3.905 19.595 0.2271 0.1531 0.1059 +40417TIP3 H132858 1.390 3.832 19.535 -1.3452 -1.0714 1.7624 +40417TIP3 H232859 1.315 3.916 19.636 1.2725 0.7094 2.3042 +40418TIP3 OH232860 0.057 7.688 20.660 -0.5501 -0.3854 0.0730 +40418TIP3 H132861 0.096 7.606 20.690 0.0271 -0.0145 0.3302 +40418TIP3 H232862 0.039 7.673 20.567 1.5221 -0.0620 -0.4088 +40419TIP3 OH232863 0.683 5.487 3.883 0.4240 0.3766 0.1727 +40419TIP3 H132864 0.633 5.488 3.965 0.8726 0.5597 0.4452 +40419TIP3 H232865 0.730 5.404 3.885 -0.0951 0.0656 -0.2271 +40420TIP3 OH232866 4.829 6.691 4.855 0.1752 -0.0905 -0.7744 +40420TIP3 H132867 4.911 6.735 4.874 -0.6480 1.0269 0.4092 +40420TIP3 H232868 4.805 6.722 4.768 0.5489 0.3242 -0.7342 +40421TIP3 OH232869 4.748 5.824 22.410 0.2866 0.3858 -0.9290 +40421TIP3 H132870 4.735 5.863 22.496 0.5326 -2.0774 0.3161 +40421TIP3 H232871 4.711 5.736 22.417 1.0248 -0.1700 -3.0900 +40422TIP3 OH232872 0.695 3.463 3.279 -0.0185 -0.4903 0.0124 +40422TIP3 H132873 0.777 3.422 3.308 0.8322 2.0045 1.3699 +40422TIP3 H232874 0.695 3.450 3.184 2.0526 -0.3840 -0.0534 +40423TIP3 OH232875 6.805 4.435 2.162 -0.1621 -0.3616 0.2289 +40423TIP3 H132876 6.743 4.407 2.095 0.3587 -1.0447 0.0299 +40423TIP3 H232877 6.831 4.354 2.206 -1.0242 0.1281 1.7291 +40424TIP3 OH232878 6.118 3.056 2.354 -0.3662 0.0910 -0.5386 +40424TIP3 H132879 6.095 3.145 2.380 -1.2794 -0.3062 0.0542 +40424TIP3 H232880 6.076 3.000 2.419 -1.3397 -0.8670 -1.9368 +40425TIP3 OH232881 11.556 4.493 21.870 -0.5497 0.3976 0.6593 +40425TIP3 H132882 11.582 4.451 21.952 -2.1184 -0.8794 0.5555 +40425TIP3 H232883 11.549 4.586 21.892 -1.7854 -0.0324 2.2285 +40426TIP3 OH232884 1.611 7.582 1.719 -0.2856 -0.5715 -0.1548 +40426TIP3 H132885 1.625 7.605 1.811 -0.9351 0.0082 -0.1898 +40426TIP3 H232886 1.515 7.575 1.711 -0.3241 0.7049 -1.0900 +40427TIP3 OH232887 7.327 8.565 21.510 -0.3803 0.0614 0.3650 +40427TIP3 H132888 7.336 8.495 21.575 -0.4971 -0.4516 -0.1631 +40427TIP3 H232889 7.410 8.564 21.463 -0.3735 0.2969 0.3718 +40428TIP3 OH232890 0.714 10.757 2.007 -0.2129 -0.4634 -0.4023 +40428TIP3 H132891 0.775 10.823 2.039 -0.7122 0.3866 -1.1591 +40428TIP3 H232892 0.643 10.807 1.966 -0.1584 -1.4571 -1.7978 +40429TIP3 OH232893 6.688 2.195 3.697 -0.0821 -0.2109 0.5738 +40429TIP3 H132894 6.721 2.284 3.685 -0.8349 -0.0479 -0.4153 +40429TIP3 H232895 6.761 2.147 3.737 0.5087 0.7194 0.6248 +40430TIP3 OH232896 5.702 5.448 20.161 -0.3539 -0.1245 -0.1290 +40430TIP3 H132897 5.769 5.398 20.114 -0.9832 -1.2202 0.1080 +40430TIP3 H232898 5.655 5.495 20.092 -0.0531 -0.2184 -0.4032 +40431TIP3 OH232899 1.625 0.282 20.439 0.1731 -0.1074 0.1880 +40431TIP3 H132900 1.543 0.260 20.485 -0.0485 -0.8146 -0.5080 +40431TIP3 H232901 1.691 0.286 20.508 -0.2340 -0.7178 0.6246 +40432TIP3 OH232902 5.979 1.262 3.371 0.1565 -0.3490 0.2165 +40432TIP3 H132903 5.888 1.238 3.356 0.4249 -0.6024 -1.1297 +40432TIP3 H232904 5.987 1.267 3.466 -0.9826 -1.4202 0.3902 +40433TIP3 OH232905 10.522 5.874 1.469 -0.5095 -0.6201 0.4370 +40433TIP3 H132906 10.456 5.910 1.409 0.7942 -1.6668 -1.7105 +40433TIP3 H232907 10.506 5.780 1.468 0.2089 -0.7496 0.9291 +40434TIP3 OH232908 2.082 9.292 23.022 -0.2260 0.1743 -0.0065 +40434TIP3 H132909 2.104 9.252 23.106 0.9380 -1.5766 -1.0717 +40434TIP3 H232910 2.155 9.351 23.004 1.5742 -2.2768 -1.4452 +40435TIP3 OH232911 11.036 3.643 13.946 -0.5493 -0.4489 0.0055 +40435TIP3 H132912 11.088 3.678 13.874 0.1955 1.3512 1.3534 +40435TIP3 H232913 10.958 3.699 13.950 -0.3685 -0.2435 0.8677 +40436TIP3 OH232914 9.006 3.465 23.489 0.4135 0.4434 -0.2253 +40436TIP3 H132915 8.990 3.390 23.431 1.2347 -0.3966 0.6194 +40436TIP3 H232916 9.076 3.437 23.547 -0.4240 1.2405 1.2438 +40437TIP3 OH232917 11.393 6.289 0.955 -0.1246 0.2177 -1.0835 +40437TIP3 H132918 11.473 6.302 1.005 -0.0108 -1.0242 -0.9253 +40437TIP3 H232919 11.421 6.292 0.863 0.0954 -0.1928 -1.0285 +40438TIP3 OH232920 2.379 7.687 0.107 -0.0661 0.9977 -0.0738 +40438TIP3 H132921 2.324 7.764 0.122 -1.0931 0.1119 0.8805 +40438TIP3 H232922 2.325 7.627 0.056 0.1304 0.2710 0.5407 +40439TIP3 OH232923 11.375 7.254 2.507 -0.0078 -0.2113 -0.4360 +40439TIP3 H132924 11.463 7.223 2.530 0.0309 -0.1994 -0.5642 +40439TIP3 H232925 11.391 7.337 2.461 0.1553 -1.7005 -3.3125 +40440TIP3 OH232926 4.891 11.118 1.639 -0.1939 -0.2608 0.3937 +40440TIP3 H132927 4.973 11.099 1.685 0.5627 -0.6454 -1.0572 +40440TIP3 H232928 4.918 11.138 1.549 -1.7911 -2.0077 -0.5567 +40441TIP3 OH232929 5.875 6.355 0.983 -0.6135 -0.0772 0.2109 +40441TIP3 H132930 5.801 6.363 0.922 -1.3146 0.4980 1.1185 +40441TIP3 H232931 5.844 6.396 1.063 0.5560 -0.2074 0.7382 +40442TIP3 OH232932 11.097 4.766 2.432 0.5089 0.6092 0.0574 +40442TIP3 H132933 11.145 4.849 2.436 -1.4452 1.7896 0.3367 +40442TIP3 H232934 11.014 4.785 2.476 0.0596 -1.5551 0.2338 +40443TIP3 OH232935 2.084 4.044 23.186 0.2110 0.2737 -0.6558 +40443TIP3 H132936 2.172 4.031 23.150 0.1917 0.2416 -0.6908 +40443TIP3 H232937 2.032 3.972 23.151 0.7746 -1.1902 1.3935 +40444TIP3 OH232938 10.679 8.394 3.237 0.2853 0.2622 -0.2332 +40444TIP3 H132939 10.615 8.455 3.275 -0.1483 0.0144 -0.5466 +40444TIP3 H232940 10.691 8.327 3.305 -0.1313 0.0705 -0.3452 +40445TIP3 OH232941 4.025 8.311 20.677 -0.1464 -0.3435 0.0995 +40445TIP3 H132942 4.054 8.298 20.767 0.0423 -1.5336 -0.1290 +40445TIP3 H232943 3.957 8.245 20.664 -0.7081 0.3166 -0.3965 +40446TIP3 OH232944 3.026 4.332 23.089 -0.1236 -0.6429 -0.4929 +40446TIP3 H132945 3.015 4.238 23.072 0.3717 -0.5501 -1.3857 +40446TIP3 H232946 3.098 4.336 23.152 -0.5861 -0.8890 0.0628 +40447TIP3 OH232947 11.343 9.634 4.001 0.4600 0.3278 0.0634 +40447TIP3 H132948 11.300 9.606 4.081 2.2048 -0.5178 0.7672 +40447TIP3 H232949 11.435 9.609 4.013 1.2687 2.3959 -1.1567 +40448TIP3 OH232950 0.249 3.236 19.042 0.1669 -0.5205 -0.4120 +40448TIP3 H132951 0.305 3.252 18.965 -0.8549 0.5144 -0.9813 +40448TIP3 H232952 0.172 3.290 19.026 -0.1899 -0.4983 1.2304 +40449TIP3 OH232953 7.847 9.578 3.027 -0.0986 0.4199 -0.2010 +40449TIP3 H132954 7.897 9.656 3.051 1.6502 -0.9642 0.9317 +40449TIP3 H232955 7.780 9.571 3.095 0.4330 0.3555 0.3286 +40450TIP3 OH232956 5.458 6.058 22.573 -0.7621 0.1005 0.0059 +40450TIP3 H132957 5.495 6.129 22.521 -0.8625 0.4805 0.4387 +40450TIP3 H232958 5.382 6.099 22.616 -0.7362 -0.2334 0.3667 +40451TIP3 OH232959 6.716 3.665 1.679 0.4347 -0.1108 -0.5644 +40451TIP3 H132960 6.637 3.626 1.717 0.8813 -0.3286 0.1650 +40451TIP3 H232961 6.736 3.740 1.735 1.6499 -0.9980 0.2667 +40452TIP3 OH232962 8.056 11.313 20.126 -0.3119 -0.5932 0.1462 +40452TIP3 H132963 8.002 11.243 20.161 -0.0291 -2.2451 -2.4639 +40452TIP3 H232964 8.003 11.352 20.056 0.3722 0.3828 0.1486 +40453TIP3 OH232965 4.122 3.648 2.782 0.0999 -0.5448 0.0925 +40453TIP3 H132966 4.043 3.597 2.798 -0.5183 -0.3474 -2.1504 +40453TIP3 H232967 4.180 3.624 2.855 -2.2302 -0.1088 2.2538 +40454TIP3 OH232968 5.118 9.556 20.657 0.0646 0.1482 0.3830 +40454TIP3 H132969 5.108 9.485 20.721 -0.0219 -0.8287 -0.6936 +40454TIP3 H232970 5.204 9.542 20.619 -0.6598 -0.4788 -1.1090 +40455TIP3 OH232971 5.805 9.681 18.394 0.2783 0.0404 -0.9013 +40455TIP3 H132972 5.804 9.730 18.475 -1.4172 0.8610 -1.3786 +40455TIP3 H232973 5.725 9.628 18.396 0.5464 -0.4240 -1.7323 +40456TIP3 OH232974 10.231 5.080 0.726 0.0089 -0.4474 -0.5585 +40456TIP3 H132975 10.174 5.083 0.649 -3.0372 -2.7026 1.3691 +40456TIP3 H232976 10.311 5.037 0.694 -1.5865 -2.3528 -2.3127 +40457TIP3 OH232977 6.825 8.666 3.558 0.2686 0.2555 -0.3208 +40457TIP3 H132978 6.745 8.682 3.608 0.1345 -1.4266 0.0788 +40457TIP3 H232979 6.802 8.684 3.467 -1.4082 -2.6817 -0.5908 +40458TIP3 OH232980 7.996 0.404 0.122 -0.2451 -0.0880 0.1682 +40458TIP3 H132981 7.975 0.496 0.111 0.1911 0.1209 1.0334 +40458TIP3 H232982 7.928 0.358 0.073 -0.2815 0.6951 -0.5310 +40459TIP3 OH232983 4.771 10.168 4.527 -0.3572 -0.3079 0.5239 +40459TIP3 H132984 4.784 10.252 4.572 0.2260 -0.3054 0.3591 +40459TIP3 H232985 4.725 10.190 4.446 0.5080 -0.0395 0.0940 +40460TIP3 OH232986 0.856 11.083 1.542 -0.2503 -0.7075 0.0845 +40460TIP3 H132987 0.816 11.017 1.599 0.8720 -1.0888 0.4542 +40460TIP3 H232988 0.804 11.080 1.462 0.5694 -3.0252 -0.4399 +40461TIP3 OH232989 7.897 1.316 21.399 0.0523 0.4763 -0.1551 +40461TIP3 H132990 7.934 1.228 21.395 0.1142 0.5343 -1.0779 +40461TIP3 H232991 7.809 1.306 21.364 -0.0193 0.7420 -0.0529 +40462TIP3 OH232992 10.721 3.765 20.761 0.6624 -0.4945 -0.1145 +40462TIP3 H132993 10.788 3.825 20.794 -0.4133 0.5603 0.2201 +40462TIP3 H232994 10.742 3.755 20.667 0.2718 1.2207 -0.4078 +40463TIP3 OH232995 4.364 6.695 22.347 0.2996 0.4377 0.9700 +40463TIP3 H132996 4.375 6.641 22.426 0.3934 -0.0173 0.6480 +40463TIP3 H232997 4.435 6.760 22.353 -0.0420 0.7756 1.5517 +40464TIP3 OH232998 3.752 5.481 0.189 -0.0203 -0.1106 0.0316 +40464TIP3 H132999 3.780 5.418 0.123 0.9352 0.4847 -0.1554 +40464TIP3 H233000 3.800 5.456 0.268 -0.2499 -0.0978 0.1770 +40465TIP3 OH233001 2.343 8.119 2.608 0.6530 -0.1341 -0.2270 +40465TIP3 H133002 2.304 8.032 2.615 -0.9991 0.5757 -0.3061 +40465TIP3 H233003 2.275 8.179 2.636 0.7223 1.3522 -2.8636 +40466TIP3 OH233004 0.381 3.848 20.719 0.0530 0.2557 -0.2745 +40466TIP3 H133005 0.336 3.886 20.643 2.1078 0.4542 -1.4706 +40466TIP3 H233006 0.448 3.913 20.741 0.3154 -0.3982 0.9263 +40467TIP3 OH233007 5.484 3.475 2.861 0.2751 0.2755 0.6235 +40467TIP3 H133008 5.389 3.485 2.871 0.0626 -1.9529 1.2909 +40467TIP3 H233009 5.508 3.540 2.794 -2.0950 -0.7011 -1.3282 +40468TIP3 OH233010 2.340 2.497 22.381 0.2755 0.4261 -0.6884 +40468TIP3 H133011 2.313 2.411 22.351 0.8471 -0.6271 1.5593 +40468TIP3 H233012 2.263 2.552 22.371 -0.2807 -0.4942 -1.5898 +40469TIP3 OH233013 3.356 6.935 2.981 0.2525 0.0728 0.0722 +40469TIP3 H133014 3.450 6.924 2.967 0.4181 1.0085 0.3781 +40469TIP3 H233015 3.317 6.921 2.894 0.8143 1.0453 -0.3456 +40470TIP3 OH233016 1.461 5.944 1.183 0.0204 0.0712 -0.0504 +40470TIP3 H133017 1.411 6.017 1.145 0.5230 0.8309 0.7266 +40470TIP3 H233018 1.550 5.957 1.150 -0.0877 -0.7577 -0.6918 +40471TIP3 OH233019 5.314 10.450 3.941 -0.0891 -0.6829 0.0429 +40471TIP3 H133020 5.387 10.423 3.996 -2.1457 -1.8896 2.4344 +40471TIP3 H233021 5.290 10.537 3.974 1.2601 0.4988 -1.9143 +40472TIP3 OH233022 9.991 9.970 21.431 -0.2363 0.1350 -0.0405 +40472TIP3 H133023 9.942 10.013 21.501 0.1181 -2.1294 1.6885 +40472TIP3 H233024 10.030 9.893 21.472 1.3258 -0.4140 -2.3672 +40473TIP3 OH233025 6.208 0.987 23.196 0.8905 0.9907 -1.4108 +40473TIP3 H133026 6.133 1.046 23.193 -0.8856 -1.0957 -0.5689 +40473TIP3 H233027 6.182 0.910 23.146 2.3846 0.1128 -0.9326 +40474TIP3 OH233028 2.913 6.082 21.761 -0.8150 0.2970 0.0807 +40474TIP3 H133029 2.898 6.087 21.856 2.2334 0.6136 0.6747 +40474TIP3 H233030 2.984 6.145 21.746 1.2862 -2.3227 -1.7342 +40475TIP3 OH233031 9.115 8.435 21.670 0.2761 0.1091 0.3708 +40475TIP3 H133032 9.040 8.454 21.614 0.8996 -1.0351 -0.9015 +40475TIP3 H233033 9.112 8.341 21.685 2.6322 -0.3867 -1.5611 +40476TIP3 OH233034 6.647 8.464 3.393 -0.3028 0.0747 0.0958 +40476TIP3 H133035 6.586 8.537 3.384 -0.2585 -0.0487 -1.6801 +40476TIP3 H233036 6.671 8.442 3.303 -0.8494 -2.6087 0.5092 +40477TIP3 OH233037 5.347 2.907 3.577 -0.2809 -0.3300 0.6500 +40477TIP3 H133038 5.416 2.841 3.583 -1.1865 -1.4892 -0.9836 +40477TIP3 H233039 5.390 2.988 3.604 1.1037 -1.3998 1.8356 +40478TIP3 OH233040 7.914 6.377 4.281 -0.4443 0.0947 0.5946 +40478TIP3 H133041 7.999 6.411 4.254 -0.8224 1.0741 0.6084 +40478TIP3 H233042 7.878 6.336 4.202 0.1962 -0.6803 0.6888 +40479TIP3 OH233043 0.605 11.111 21.222 0.0305 0.2184 0.2077 +40479TIP3 H133044 0.556 11.156 21.153 -0.8414 0.5262 1.0186 +40479TIP3 H233045 0.571 11.147 21.304 1.0030 -0.1923 0.8145 +40480TIP3 OH233046 7.870 4.019 3.587 -0.4484 -0.3380 -0.4981 +40480TIP3 H133047 7.864 4.109 3.553 -0.0214 -0.6336 -1.3867 +40480TIP3 H233048 7.896 4.030 3.679 -0.4055 0.4474 -0.5947 +40481TIP3 OH233049 1.222 6.264 2.664 0.4675 -0.8505 -0.0762 +40481TIP3 H133050 1.137 6.223 2.646 0.3819 -0.9417 0.5390 +40481TIP3 H233051 1.284 6.213 2.612 0.5112 -2.4165 1.4190 +40482TIP3 OH233052 1.411 8.754 2.672 0.3256 -0.3570 -0.5019 +40482TIP3 H133053 1.374 8.669 2.696 -0.3343 0.5467 1.9285 +40482TIP3 H233054 1.341 8.796 2.621 0.2673 -0.8738 -0.8594 +40483TIP3 OH233055 4.165 7.062 2.336 0.2991 -0.3088 0.2424 +40483TIP3 H133056 4.090 7.077 2.279 -0.7286 -1.9842 1.0739 +40483TIP3 H233057 4.223 7.135 2.318 -0.3466 -0.3080 -2.3236 +40484TIP3 OH233058 9.595 11.507 20.407 -0.3990 0.3663 0.3925 +40484TIP3 H133059 9.594 11.442 20.336 -0.1276 -1.0691 1.6418 +40484TIP3 H233060 9.653 11.469 20.473 -1.7437 0.9492 1.9921 +40485TIP3 OH233061 2.416 9.062 1.667 -0.1765 0.2021 -0.3831 +40485TIP3 H133062 2.421 9.100 1.580 -2.6930 -0.2225 -0.7878 +40485TIP3 H233063 2.375 9.130 1.721 2.0156 0.7558 0.7428 +40486TIP3 OH233064 3.619 1.813 2.092 -0.5520 -0.0622 0.1150 +40486TIP3 H133065 3.531 1.778 2.084 -0.7084 0.0422 1.2047 +40486TIP3 H233066 3.661 1.793 2.008 -1.2197 -1.2166 0.0318 +40487TIP3 OH233067 6.310 2.951 23.337 0.4164 0.5395 0.1200 +40487TIP3 H133068 6.240 2.905 23.290 1.9012 -1.6548 -0.1022 +40487TIP3 H233069 6.283 2.950 23.428 -0.8246 1.6734 -0.2027 +40488TIP3 OH233070 5.161 2.956 3.863 0.6227 -0.4457 0.2559 +40488TIP3 H133071 5.132 2.901 3.791 0.4481 -0.9485 0.7049 +40488TIP3 H233072 5.178 3.041 3.823 -0.3917 -0.4506 -0.2068 +40489TIP3 OH233073 3.550 2.684 20.510 -0.4334 -0.0271 0.2931 +40489TIP3 H133074 3.570 2.594 20.535 0.3896 -0.5843 -2.0749 +40489TIP3 H233075 3.455 2.686 20.502 -0.4293 -0.8288 -0.0469 +40490TIP3 OH233076 8.208 8.941 20.620 0.2288 -0.0118 0.6427 +40490TIP3 H133077 8.241 8.864 20.573 -0.8311 0.3192 -0.7204 +40490TIP3 H233078 8.249 9.015 20.576 0.4438 0.2612 1.2873 +40491TIP3 OH233079 0.917 5.062 21.808 -0.5110 0.2653 0.3191 +40491TIP3 H133080 0.924 5.154 21.783 0.6301 0.3332 0.8305 +40491TIP3 H233081 0.959 5.057 21.894 -1.5577 -0.5412 0.8117 +40492TIP3 OH233082 3.179 11.405 0.321 0.0869 0.4885 -0.2801 +40492TIP3 H133083 3.204 11.469 0.388 -1.7436 -2.1701 3.3166 +40492TIP3 H233084 3.083 11.406 0.322 -0.0127 -2.0453 -0.2402 +40493TIP3 OH233085 0.765 1.601 21.306 -0.0487 -0.3923 -0.2306 +40493TIP3 H133086 0.736 1.641 21.387 -1.0338 -0.5238 -0.5050 +40493TIP3 H233087 0.697 1.624 21.242 0.9698 0.1855 -1.1651 +40494TIP3 OH233088 6.117 11.402 1.906 -0.2659 -0.2576 -0.1377 +40494TIP3 H133089 6.090 11.484 1.865 -0.2791 -1.0177 -1.7089 +40494TIP3 H233090 6.063 11.335 1.865 1.0702 -1.2904 -0.2878 +40495TIP3 OH233091 2.408 5.407 19.165 0.4332 0.0131 0.5396 +40495TIP3 H133092 2.366 5.418 19.079 1.0812 2.1499 0.4395 +40495TIP3 H233093 2.501 5.421 19.148 0.5144 1.0035 1.6344 +40496TIP3 OH233094 4.930 11.398 2.643 -0.2071 -0.0510 -0.2942 +40496TIP3 H133095 4.946 11.487 2.611 -1.4518 -0.1817 -1.3743 +40496TIP3 H233096 4.963 11.341 2.573 -1.5294 -0.3793 -0.6712 +40497TIP3 OH233097 0.753 8.864 3.663 0.4696 -0.1665 0.0892 +40497TIP3 H133098 0.763 8.954 3.694 1.6087 -0.2888 0.1217 +40497TIP3 H233099 0.808 8.812 3.722 2.7525 -0.4032 -2.0744 +40498TIP3 OH233100 10.423 3.251 21.821 0.0829 -0.7577 0.1041 +40498TIP3 H133101 10.431 3.156 21.830 -0.3914 -0.7629 0.5436 +40498TIP3 H233102 10.357 3.264 21.753 2.2057 -0.7182 -2.0801 +40499TIP3 OH233103 7.900 6.361 0.495 0.2395 -0.6571 0.2217 +40499TIP3 H133104 7.901 6.314 0.578 -2.6664 -1.1570 0.0832 +40499TIP3 H233105 7.937 6.299 0.432 -2.2317 -2.3981 0.3084 +40500TIP3 OH233106 10.134 6.012 21.412 -0.5434 0.1762 0.1007 +40500TIP3 H133107 10.174 6.095 21.439 1.0992 -0.6429 0.3381 +40500TIP3 H233108 10.041 6.022 21.431 -0.3101 1.8137 0.4772 +40501TIP3 OH233109 1.565 0.344 23.236 -0.4265 0.0022 0.4039 +40501TIP3 H133110 1.589 0.389 23.155 -1.5718 -0.3044 -0.1403 +40501TIP3 H233111 1.642 0.291 23.258 0.0795 0.4643 -0.2177 +40502TIP3 OH233112 3.807 9.826 19.796 -0.0709 -0.1847 -0.3920 +40502TIP3 H133113 3.901 9.834 19.808 -0.0397 1.1536 -1.2490 +40502TIP3 H233114 3.788 9.880 19.719 -1.7158 0.6047 0.5166 +40503TIP3 OH233115 11.145 10.976 0.238 -0.2329 0.3118 0.6413 +40503TIP3 H133116 11.220 11.021 0.199 -0.0153 0.4681 1.2396 +40503TIP3 H233117 11.142 10.892 0.192 0.5294 0.1574 0.8632 +40504TIP3 OH233118 7.967 4.599 0.406 -0.8013 0.1885 -0.0768 +40504TIP3 H133119 7.968 4.684 0.450 2.0908 1.6404 -2.5435 +40504TIP3 H233120 8.022 4.543 0.460 1.7681 1.6052 -1.0165 +40505TIP3 OH233121 4.441 0.356 22.413 -0.5832 0.0106 0.8185 +40505TIP3 H133122 4.449 0.449 22.434 0.5391 0.3204 -0.7933 +40505TIP3 H233123 4.522 0.335 22.367 -0.7812 -1.8015 1.2282 +40506TIP3 OH233124 3.367 7.027 0.850 -0.0615 -0.5982 -0.0571 +40506TIP3 H133125 3.350 6.950 0.796 -1.6573 -1.1883 1.2072 +40506TIP3 H233126 3.300 7.090 0.824 -0.3139 -0.5742 0.6197 +40507TIP3 OH233127 2.911 1.810 3.825 0.1398 -0.0847 0.1700 +40507TIP3 H133128 2.853 1.767 3.888 0.3684 -1.6820 -0.6661 +40507TIP3 H233129 2.940 1.740 3.767 1.3733 1.0287 -0.6193 +40508TIP3 OH233130 6.513 7.781 19.792 0.2140 0.4378 -0.7069 +40508TIP3 H133131 6.609 7.778 19.795 0.2632 1.8878 0.1662 +40508TIP3 H233132 6.493 7.873 19.778 -1.0665 0.1350 -0.9395 +40509TIP3 OH233133 4.839 0.944 22.759 -0.6225 0.0969 0.1768 +40509TIP3 H133134 4.770 0.921 22.697 0.5543 -0.4028 -0.9657 +40509TIP3 H233135 4.903 0.874 22.751 0.3135 0.8629 0.7907 +40510TIP3 OH233136 5.383 1.174 21.046 -0.0613 -0.3177 0.3776 +40510TIP3 H133137 5.333 1.096 21.069 0.0192 -0.6884 -0.6362 +40510TIP3 H233138 5.378 1.230 21.123 -2.1895 -0.2691 0.2581 +40511TIP3 OH233139 3.604 0.830 22.357 -0.3718 0.1703 0.6967 +40511TIP3 H133140 3.570 0.777 22.430 -0.6014 -1.8883 -0.8210 +40511TIP3 H233141 3.533 0.832 22.293 1.0707 -1.2744 -1.0571 +40512TIP3 OH233142 4.269 7.686 20.319 -0.2624 0.5133 -0.0373 +40512TIP3 H133143 4.256 7.637 20.400 -1.6132 1.7787 0.5713 +40512TIP3 H233144 4.207 7.647 20.257 -1.1559 1.2259 0.3722 +40513TIP3 OH233145 0.489 10.312 0.450 0.1650 0.1437 -0.1713 +40513TIP3 H133146 0.469 10.387 0.506 0.7536 -0.6438 1.1467 +40513TIP3 H233147 0.499 10.349 0.363 1.2490 1.7297 0.5770 +40514TIP3 OH233148 5.656 9.672 23.023 0.3103 -0.3742 -0.6149 +40514TIP3 H133149 5.719 9.600 23.030 0.9700 0.0456 -1.9620 +40514TIP3 H233150 5.613 9.675 23.109 2.3635 -0.4556 0.4608 +40515TIP3 OH233151 8.689 1.400 3.070 0.0790 -0.0866 0.1443 +40515TIP3 H133152 8.613 1.343 3.075 -1.2950 1.4839 -1.4625 +40515TIP3 H233153 8.653 1.488 3.054 2.1894 0.4199 -2.7077 +40516TIP3 OH233154 8.580 5.581 19.367 -0.6589 0.6164 -0.5563 +40516TIP3 H133155 8.540 5.659 19.331 -0.4073 0.8648 -0.3014 +40516TIP3 H233156 8.594 5.601 19.460 -1.5326 -0.1052 -0.2510 +40517TIP3 OH233157 3.033 7.917 21.660 0.1151 0.8267 -0.4975 +40517TIP3 H133158 3.107 7.857 21.648 0.0649 -0.0910 2.6929 +40517TIP3 H233159 2.959 7.859 21.678 -0.3178 1.7739 0.9222 +40518TIP3 OH233160 4.703 9.221 21.822 -0.5435 0.2124 -0.2302 +40518TIP3 H133161 4.796 9.208 21.801 -0.4604 1.7928 -1.0343 +40518TIP3 H233162 4.693 9.316 21.827 -2.4214 0.1496 -1.6296 +40519TIP3 OH233163 4.287 8.026 0.169 -0.7517 0.5260 -0.2666 +40519TIP3 H133164 4.251 7.947 0.209 0.1255 -0.1364 -0.7658 +40519TIP3 H233165 4.212 8.066 0.125 -1.9319 1.6356 2.5022 +40520TIP3 OH233166 11.496 2.477 20.097 -0.2587 0.0025 0.0563 +40520TIP3 H133167 11.477 2.520 20.181 -1.7118 -1.2736 0.4199 +40520TIP3 H233168 11.412 2.473 20.052 -0.8567 -4.4971 1.0738 +40521TIP3 OH233169 3.697 6.845 2.053 0.5591 -0.3628 -0.2715 +40521TIP3 H133170 3.681 6.939 2.057 -2.2168 -0.6663 -1.7867 +40521TIP3 H233171 3.661 6.811 2.135 -2.7190 -0.4857 -1.6178 +40522TIP3 OH233172 2.506 6.905 21.753 0.8087 -0.0169 0.4181 +40522TIP3 H133173 2.453 6.975 21.714 1.3210 0.6728 0.9328 +40522TIP3 H233174 2.476 6.900 21.844 0.6726 -0.5796 0.3447 +40523TIP3 OH233175 11.357 1.538 3.417 -0.0392 0.5031 -0.5026 +40523TIP3 H133176 11.315 1.611 3.464 2.2677 0.5201 1.7551 +40523TIP3 H233177 11.426 1.579 3.365 1.1222 0.0392 0.6009 +40524TIP3 OH233178 6.988 5.474 1.587 0.9251 -0.3317 0.0609 +40524TIP3 H133179 6.941 5.538 1.533 1.0635 0.2231 0.5781 +40524TIP3 H233180 7.036 5.420 1.525 -0.1447 -0.7089 -0.4583 +40525TIP3 OH233181 4.165 9.839 1.948 -0.2029 0.0427 -0.1337 +40525TIP3 H133182 4.162 9.788 1.866 -0.5632 0.0555 -0.1324 +40525TIP3 H233183 4.247 9.888 1.942 0.7655 -1.4240 0.4080 +40526TIP3 OH233184 9.065 2.527 20.193 0.1238 -0.1108 0.5009 +40526TIP3 H133185 9.090 2.501 20.282 -0.4334 -3.0266 -0.1060 +40526TIP3 H233186 8.978 2.564 20.203 0.9221 1.6387 1.4115 +40527TIP3 OH233187 4.661 0.342 22.203 0.3018 -0.0487 -0.3535 +40527TIP3 H133188 4.696 0.419 22.249 -2.6532 0.7138 0.9049 +40527TIP3 H233189 4.629 0.376 22.120 -0.9138 0.1118 0.1593 +40528TIP3 OH233190 8.901 2.596 20.586 -0.4754 0.4222 0.0750 +40528TIP3 H133191 8.866 2.680 20.616 -1.9881 -0.4172 0.8248 +40528TIP3 H233192 8.824 2.539 20.582 0.7147 -1.3350 1.0360 +40529TIP3 OH233193 1.005 11.183 2.876 0.1267 0.1562 -0.0273 +40529TIP3 H133194 0.957 11.159 2.797 0.5555 0.3465 -0.3543 +40529TIP3 H233195 0.984 11.115 2.939 -0.1202 -0.0673 -0.3477 +40530TIP3 OH233196 9.983 8.950 2.396 0.5552 0.0693 -0.7002 +40530TIP3 H133197 9.911 9.007 2.423 -0.7263 -2.5443 1.9353 +40530TIP3 H233198 10.061 8.993 2.430 -0.2852 0.7408 0.4775 +40531TIP3 OH233199 11.420 7.427 3.082 -0.2256 -0.3714 -0.1783 +40531TIP3 H133200 11.482 7.387 3.143 0.7768 -0.0638 -0.9503 +40531TIP3 H233201 11.475 7.482 3.026 -1.2520 0.1385 -0.7086 +40532TIP3 OH233202 5.021 8.542 21.386 0.1753 0.1725 0.0258 +40532TIP3 H133203 4.987 8.477 21.447 0.5859 -0.4143 -0.3687 +40532TIP3 H233204 5.054 8.612 21.443 -0.2872 0.0528 0.4500 +40533TIP3 OH233205 4.270 5.414 21.222 -0.2654 -0.4305 0.3084 +40533TIP3 H133206 4.304 5.342 21.275 0.9772 -0.7305 -0.8698 +40533TIP3 H233207 4.189 5.380 21.183 0.9983 -1.7072 -1.3156 +40534TIP3 OH233208 2.031 2.434 22.028 -0.0733 -0.2146 0.2245 +40534TIP3 H133209 1.939 2.454 22.010 -0.4468 -1.1063 1.0638 +40534TIP3 H233210 2.043 2.345 21.998 0.8697 0.3159 -1.0333 +40535TIP3 OH233211 0.117 1.552 23.439 -0.2257 -0.3999 -0.7118 +40535TIP3 H133212 0.127 1.587 23.528 -3.0754 -0.1797 -0.4013 +40535TIP3 H233213 0.207 1.538 23.409 0.8248 -0.6836 2.2582 +40536TIP3 OH233214 5.125 0.461 2.367 0.3772 0.5930 -0.5164 +40536TIP3 H133215 5.068 0.447 2.443 -0.5270 1.4630 -1.0102 +40536TIP3 H233216 5.212 0.433 2.397 0.1056 1.2002 0.9354 +40537TIP3 OH233217 9.987 5.524 0.333 -0.0274 0.0689 0.0520 +40537TIP3 H133218 9.903 5.481 0.349 -0.1990 0.2701 -0.2954 +40537TIP3 H233219 10.039 5.458 0.286 -0.2889 0.2395 -0.4773 +40538TIP3 OH233220 3.996 5.999 4.233 0.4713 -0.6591 0.1467 +40538TIP3 H133221 4.012 5.917 4.280 -0.1130 -1.4000 -0.8953 +40538TIP3 H233222 3.904 6.020 4.250 0.2742 -0.8941 -0.5803 +40539TIP3 OH233223 8.001 10.358 2.483 -0.1489 -0.0968 0.7523 +40539TIP3 H133224 8.011 10.394 2.395 -0.4244 -1.1803 0.2606 +40539TIP3 H233225 7.907 10.345 2.492 -0.2968 1.4563 1.8221 +40540TIP3 OH233226 10.206 9.032 21.241 -0.2260 0.3710 0.0024 +40540TIP3 H133227 10.171 8.946 21.219 1.5865 -0.5055 0.3798 +40540TIP3 H233228 10.276 9.048 21.178 0.8481 0.6041 1.1978 +40541TIP3 OH233229 3.977 1.412 1.282 -0.0156 0.1255 -0.0898 +40541TIP3 H133230 3.913 1.458 1.336 0.4334 0.3126 0.2874 +40541TIP3 H233231 3.942 1.323 1.274 1.5883 -1.0726 3.5572 +40542TIP3 OH233232 7.712 7.018 22.378 -0.1349 0.4708 0.3472 +40542TIP3 H133233 7.639 6.984 22.327 -1.4337 0.9454 1.8225 +40542TIP3 H233234 7.687 7.004 22.469 2.0137 -0.1500 0.9221 +40543TIP3 OH233235 10.911 1.799 22.749 -0.0919 0.3361 0.0824 +40543TIP3 H133236 10.893 1.782 22.842 1.3446 -0.2077 0.2815 +40543TIP3 H233237 10.921 1.712 22.710 0.3545 0.5849 -0.3725 +40544TIP3 OH233238 7.657 9.645 23.354 -0.2267 0.4712 -0.3703 +40544TIP3 H133239 7.628 9.646 23.263 0.7245 -1.4786 -0.7391 +40544TIP3 H233240 7.662 9.552 23.376 0.9876 0.8776 1.2107 +40545TIP3 OH233241 0.143 8.127 2.257 0.3013 0.2074 0.0249 +40545TIP3 H133242 0.190 8.207 2.280 -0.3735 0.7856 -0.5572 +40545TIP3 H233243 0.205 8.078 2.202 -0.0558 1.3714 -1.4790 +40546TIP3 OH233244 8.373 1.775 20.681 -0.4667 0.0936 0.3244 +40546TIP3 H133245 8.282 1.760 20.704 -0.3526 -0.2567 0.5563 +40546TIP3 H233246 8.408 1.688 20.660 -0.1510 0.2051 0.3805 +40547TIP3 OH233247 5.430 4.250 21.174 0.5385 -0.2550 0.3343 +40547TIP3 H133248 5.389 4.331 21.147 2.1464 0.2421 -0.7910 +40547TIP3 H233249 5.394 4.232 21.261 -0.4522 1.2178 0.2559 +40548TIP3 OH233250 1.375 4.065 22.847 -0.0542 0.0201 -0.5590 +40548TIP3 H133251 1.307 4.033 22.906 -1.1082 0.5129 -1.4903 +40548TIP3 H233252 1.456 4.024 22.880 -0.7428 -0.3607 0.7140 +40549TIP3 OH233253 3.510 2.428 18.487 -0.2736 -0.5791 -0.1429 +40549TIP3 H133254 3.579 2.456 18.547 0.0839 -2.2107 0.2373 +40549TIP3 H233255 3.460 2.508 18.470 0.1361 0.0882 1.6355 +40550TIP3 OH233256 7.986 11.546 19.746 -0.0275 -0.1093 0.3949 +40550TIP3 H133257 8.060 11.603 19.771 0.6880 -0.6843 -0.3471 +40550TIP3 H233258 7.918 11.607 19.717 1.3488 0.3890 -2.0670 +40551TIP3 OH233259 1.510 8.289 3.340 -0.1665 0.1531 0.2674 +40551TIP3 H133260 1.447 8.245 3.398 -0.9439 1.0326 0.1188 +40551TIP3 H233261 1.586 8.232 3.340 -0.2431 -0.0096 1.9517 +40552TIP3 OH233262 10.846 0.867 20.464 -0.4731 -0.2041 0.4325 +40552TIP3 H133263 10.862 0.872 20.558 0.4149 1.2025 0.2376 +40552TIP3 H233264 10.790 0.943 20.445 -0.6607 -0.4849 -0.1723 +40553TIP3 OH233265 4.944 10.156 21.903 0.2086 0.1867 -0.5560 +40553TIP3 H133266 5.014 10.158 21.838 0.6146 0.6920 -0.1074 +40553TIP3 H233267 4.986 10.127 21.983 -0.0526 0.6444 -0.2452 +40554TIP3 OH233268 0.726 2.966 20.410 0.3786 -0.1651 0.0700 +40554TIP3 H133269 0.801 3.018 20.439 -0.3049 -1.2435 4.6206 +40554TIP3 H233270 0.656 3.029 20.399 0.9779 0.4319 -0.4459 +40555TIP3 OH233271 10.681 10.904 19.898 -0.6860 0.0003 -0.4279 +40555TIP3 H133272 10.639 10.987 19.876 -1.6155 -0.3152 0.0985 +40555TIP3 H233273 10.775 10.920 19.883 -0.7106 1.5132 0.7925 +40556TIP3 OH233274 3.868 2.022 2.272 -0.3425 0.7026 0.1082 +40556TIP3 H133275 3.951 1.979 2.249 -1.5745 -2.3617 0.8329 +40556TIP3 H233276 3.837 2.059 2.190 0.4823 -0.4757 -0.7711 +40557TIP3 OH233277 8.042 6.533 0.256 0.0028 0.4384 0.0185 +40557TIP3 H133278 8.034 6.438 0.252 -2.3967 0.6118 -0.4304 +40557TIP3 H233279 7.991 6.559 0.333 -0.8143 1.4660 -0.8377 +40558TIP3 OH233280 4.171 3.255 22.841 -0.3389 0.1529 -0.3401 +40558TIP3 H133281 4.212 3.206 22.769 1.2484 2.7350 -1.3207 +40558TIP3 H233282 4.120 3.324 22.798 -1.4655 0.2084 1.0021 +40559TIP3 OH233283 7.080 10.673 19.464 0.7639 0.1720 0.0423 +40559TIP3 H133284 7.028 10.608 19.511 1.3020 0.5074 1.1362 +40559TIP3 H233285 7.029 10.693 19.386 -0.4413 0.0323 0.7729 +40560TIP3 OH233286 3.517 1.070 20.973 -0.1394 0.0916 0.2156 +40560TIP3 H133287 3.518 1.012 21.049 0.1694 0.1077 0.2279 +40560TIP3 H233288 3.428 1.104 20.969 -0.8317 -1.7518 -0.8357 +40561TIP3 OH233289 9.767 7.194 21.323 -0.8350 0.1781 0.0215 +40561TIP3 H133290 9.843 7.225 21.275 0.7723 -0.4563 2.0321 +40561TIP3 H233291 9.701 7.178 21.255 0.5214 1.4745 -1.7021 +40562TIP3 OH233292 5.831 5.464 20.869 0.4788 0.7489 0.6274 +40562TIP3 H133293 5.764 5.403 20.840 -0.2027 1.0558 1.5115 +40562TIP3 H233294 5.912 5.430 20.831 -0.3347 1.2059 -1.7388 +40563TIP3 OH233295 4.100 5.430 20.051 -0.2353 0.4433 -0.1785 +40563TIP3 H133296 4.089 5.525 20.048 1.3291 0.7265 1.1421 +40563TIP3 H233297 4.195 5.417 20.043 -0.5367 -1.1238 -1.8866 +40564TIP3 OH233298 3.919 6.326 1.888 0.1524 0.1376 0.0887 +40564TIP3 H133299 3.925 6.344 1.982 0.9078 1.5407 -0.2003 +40564TIP3 H233300 3.842 6.377 1.860 0.4935 0.4878 -0.2145 +40565TIP3 OH233301 6.801 10.050 4.162 -0.3830 -0.6359 0.4375 +40565TIP3 H133302 6.718 10.068 4.208 -0.5829 -2.1977 0.7213 +40565TIP3 H233303 6.786 9.967 4.117 1.4283 -1.6130 1.5146 +40566TIP3 OH233304 7.182 3.527 22.241 0.2553 -0.2326 0.0344 +40566TIP3 H133305 7.257 3.534 22.182 -0.1509 0.2223 -0.4409 +40566TIP3 H233306 7.107 3.555 22.188 -0.1981 -0.3371 0.6075 +40567TIP3 OH233307 2.607 3.339 22.093 -0.0860 0.0409 -0.1501 +40567TIP3 H133308 2.575 3.373 22.176 1.1822 -0.9628 0.7939 +40567TIP3 H233309 2.679 3.397 22.069 -0.4368 0.3182 -0.5569 +40568TIP3 OH233310 0.887 4.748 19.890 0.0762 -0.0131 0.6885 +40568TIP3 H133311 0.905 4.832 19.847 -3.0748 -0.4959 -1.9687 +40568TIP3 H233312 0.955 4.689 19.858 0.6571 0.8530 0.3064 +40569TIP3 OH233313 4.191 4.033 0.458 0.2802 0.4590 -0.3987 +40569TIP3 H133314 4.231 4.077 0.383 1.3030 0.9503 0.4052 +40569TIP3 H233315 4.207 4.092 0.531 -2.8847 1.2113 -0.1837 +40570TIP3 OH233316 3.024 3.180 1.093 0.7153 -0.3827 -0.3451 +40570TIP3 H133317 3.082 3.211 1.163 0.4051 -0.3819 -0.0848 +40570TIP3 H233318 3.062 3.098 1.064 -0.6607 -1.8680 1.7644 +40571TIP3 OH233319 3.453 0.257 21.844 0.0599 -0.6484 -0.1546 +40571TIP3 H133320 3.443 0.329 21.782 0.8319 -0.1099 0.3255 +40571TIP3 H233321 3.531 0.280 21.895 -1.1371 -0.5307 1.7272 +40572TIP3 OH233322 5.901 1.978 0.281 -0.0304 -0.1493 0.7859 +40572TIP3 H133323 5.970 1.915 0.262 -0.8080 -0.6582 -0.5075 +40572TIP3 H233324 5.939 2.037 0.346 2.9541 1.7510 -2.3262 +40573TIP3 OH233325 0.212 4.100 1.825 0.2581 -0.3732 -0.3013 +40573TIP3 H133326 0.184 4.161 1.893 0.0154 0.0304 -0.7571 +40573TIP3 H233327 0.287 4.054 1.863 0.4951 0.2656 0.0233 +40574TIP3 OH233328 1.952 4.160 20.057 0.4002 0.5215 -0.1913 +40574TIP3 H133329 2.024 4.097 20.055 2.2795 2.5514 -1.0759 +40574TIP3 H233330 1.974 4.218 20.131 -0.7633 0.7346 0.0026 +40575TIP3 OH233331 3.044 6.754 3.554 0.1228 -0.5173 -0.1773 +40575TIP3 H133332 3.027 6.841 3.592 -0.3979 0.2296 -1.9911 +40575TIP3 H233333 3.127 6.764 3.508 1.5306 -1.8444 1.9188 +40576TIP3 OH233334 11.008 2.079 19.670 -0.1402 0.7997 0.1082 +40576TIP3 H133335 10.979 2.043 19.585 2.1316 0.6296 -0.6656 +40576TIP3 H233336 10.946 2.042 19.733 -0.8317 -0.5460 -1.2675 +40577TIP3 OH233337 5.589 4.938 3.161 0.0770 0.3803 0.1196 +40577TIP3 H133338 5.563 4.926 3.069 -1.4765 -2.0101 0.7989 +40577TIP3 H233339 5.676 4.900 3.166 -0.4913 -1.0107 -0.0641 +40578TIP3 OH233340 5.093 5.324 2.954 0.0345 -0.8416 0.7481 +40578TIP3 H133341 5.112 5.352 3.043 2.4575 -1.1647 0.3972 +40578TIP3 H233342 5.130 5.236 2.947 2.1295 0.0753 -1.2066 +40579TIP3 OH233343 5.777 4.524 21.541 -0.2858 -0.1375 -0.4234 +40579TIP3 H133344 5.799 4.494 21.629 0.9961 1.7627 -0.0219 +40579TIP3 H233345 5.857 4.510 21.490 0.2865 2.1354 -0.2804 +40580TIP3 OH233346 8.852 4.945 3.028 -0.9554 -0.0483 0.3868 +40580TIP3 H133347 8.831 4.893 3.106 1.4797 -2.3889 -0.3779 +40580TIP3 H233348 8.801 4.903 2.958 -1.1097 0.3780 0.2431 +40581TIP3 OH233349 1.993 2.368 20.420 0.4330 0.3685 -0.1982 +40581TIP3 H133350 1.908 2.407 20.401 0.0095 0.0766 1.0152 +40581TIP3 H233351 1.996 2.290 20.365 -1.5280 -1.4525 2.0826 +40582TIP3 OH233352 0.692 5.027 23.264 -0.8558 -0.2160 -0.7450 +40582TIP3 H133353 0.602 5.043 23.293 -1.1835 -1.1910 -1.1820 +40582TIP3 H233354 0.691 4.936 23.233 0.4519 -0.4714 -0.0878 +40583TIP3 OH233355 6.494 2.151 0.219 0.1251 -0.1934 0.1066 +40583TIP3 H133356 6.530 2.238 0.200 -2.4719 0.5520 -1.8749 +40583TIP3 H233357 6.435 2.166 0.293 -0.1014 -0.3420 -0.0458 +40584TIP3 OH233358 7.091 6.723 1.322 1.1378 0.9907 -0.4268 +40584TIP3 H133359 7.096 6.780 1.399 2.8800 0.6299 -0.2308 +40584TIP3 H233360 7.070 6.783 1.250 -2.1038 1.1166 0.4782 +40585TIP3 OH233361 11.630 6.363 3.619 0.7261 0.0897 0.1358 +40585TIP3 H133362 11.583 6.315 3.551 1.2422 -0.2555 0.0215 +40585TIP3 H233363 11.573 6.358 3.695 0.1678 0.4290 -0.2485 +40586TIP3 OH233364 3.162 4.205 19.900 -0.2263 -0.1134 0.4089 +40586TIP3 H133365 3.068 4.221 19.889 -0.0547 -0.5069 -2.4351 +40586TIP3 H233366 3.204 4.287 19.873 0.2682 -0.9414 -1.5380 +40587TIP3 OH233367 3.700 1.090 22.662 0.2552 0.3600 -0.3058 +40587TIP3 H133368 3.742 1.173 22.684 0.1040 0.4093 -0.2072 +40587TIP3 H233369 3.773 1.027 22.658 0.2221 0.2168 0.9547 +40588TIP3 OH233370 1.961 11.559 23.402 0.3698 -0.0361 -0.2691 +40588TIP3 H133371 1.868 11.540 23.413 0.5026 0.2545 1.7586 +40588TIP3 H233372 1.983 11.522 23.317 -1.3265 -1.2032 -0.2516 +40589TIP3 OH233373 10.470 4.710 21.524 0.0116 0.0649 -0.0991 +40589TIP3 H133374 10.392 4.731 21.473 1.0660 -0.4012 -2.0166 +40589TIP3 H233375 10.536 4.772 21.494 0.9813 -0.9585 -0.1462 +40590TIP3 OH233376 1.470 8.623 22.599 0.1693 -0.3362 0.4488 +40590TIP3 H133377 1.417 8.637 22.520 0.2256 -0.2953 0.4180 +40590TIP3 H233378 1.405 8.610 22.669 0.1028 -1.8487 0.1411 +40591TIP3 OH233379 7.375 1.561 3.053 0.8278 -0.7584 0.5307 +40591TIP3 H133380 7.359 1.624 2.982 0.1937 -1.0172 0.4350 +40591TIP3 H233381 7.289 1.549 3.093 1.2462 -0.3143 1.6052 +40592TIP3 OH233382 6.549 8.279 22.628 -0.1379 0.1767 0.4676 +40592TIP3 H133383 6.553 8.262 22.534 -0.2692 -3.3694 0.9465 +40592TIP3 H233384 6.582 8.198 22.668 -1.1486 1.1283 3.4803 +40593TIP3 OH233385 1.574 7.639 22.173 -0.6522 -0.4812 0.0974 +40593TIP3 H133386 1.567 7.672 22.084 -0.7717 -0.5346 0.0889 +40593TIP3 H233387 1.509 7.689 22.222 -1.2621 -1.1256 -0.0373 +40594TIP3 OH233388 2.591 3.855 22.201 1.0110 0.1488 0.1897 +40594TIP3 H133389 2.502 3.821 22.196 -0.0822 2.7734 0.4775 +40594TIP3 H233390 2.646 3.777 22.195 -1.2928 -1.7744 1.9047 +40595TIP3 OH233391 7.544 6.777 7.400 0.0245 -0.3423 -0.0857 +40595TIP3 H133392 7.546 6.782 7.495 0.4754 -1.3706 -0.0257 +40595TIP3 H233393 7.525 6.867 7.371 -0.3296 -0.0701 0.9681 +40596TIP3 OH233394 6.552 11.295 3.489 -0.0233 0.3227 0.3910 +40596TIP3 H133395 6.573 11.204 3.466 -0.6626 0.6036 -1.4829 +40596TIP3 H233396 6.592 11.308 3.574 -0.9886 -2.1101 1.3039 +40597TIP3 OH233397 9.528 10.760 0.479 0.5482 -0.4119 -0.2520 +40597TIP3 H133398 9.439 10.729 0.495 -0.0063 1.7865 1.6417 +40597TIP3 H233399 9.577 10.732 0.556 1.2649 -0.8265 -0.8531 +40598TIP3 OH233400 2.046 2.745 20.381 0.3252 -0.2613 0.2392 +40598TIP3 H133401 1.983 2.799 20.429 -2.4563 -0.5429 -2.7476 +40598TIP3 H233402 2.099 2.808 20.332 -1.8323 -0.0290 -1.9708 +40599TIP3 OH233403 11.215 6.047 3.411 0.0614 0.1825 -0.3480 +40599TIP3 H133404 11.257 6.056 3.496 -0.2070 1.7472 -0.3506 +40599TIP3 H233405 11.138 6.103 3.416 -0.7318 -0.7782 -1.1605 +40600TIP3 OH233406 3.570 4.379 23.493 -0.1190 -0.1052 -0.2488 +40600TIP3 H133407 3.603 4.390 23.583 -1.2486 0.7607 0.0959 +40600TIP3 H233408 3.482 4.417 23.496 0.1934 0.8551 -1.9681 +40601TIP3 OH233409 7.045 8.646 20.939 -0.0601 -0.6925 -0.3499 +40601TIP3 H133410 7.090 8.704 20.878 -0.5599 1.1270 0.9557 +40601TIP3 H233411 7.115 8.593 20.977 0.6865 0.4500 -0.0865 +40602TIP3 OH233412 1.554 0.195 19.647 0.3970 -0.3571 -0.0551 +40602TIP3 H133413 1.486 0.169 19.586 1.3026 -0.4670 -1.0415 +40602TIP3 H233414 1.507 0.216 19.728 -0.9964 1.1717 -1.1831 +40603TIP3 OH233415 6.703 4.922 21.085 0.1090 0.1297 -0.3564 +40603TIP3 H133416 6.609 4.921 21.103 -0.0391 0.4168 -1.0938 +40603TIP3 H233417 6.722 4.834 21.052 0.1765 -0.0444 0.1285 +40604TIP3 OH233418 2.696 4.593 21.426 -0.1123 0.1216 0.1150 +40604TIP3 H133419 2.754 4.617 21.353 -1.7478 0.3881 -1.1504 +40604TIP3 H233420 2.718 4.502 21.445 0.7546 0.2327 -0.3004 +40605TIP3 OH233421 5.658 6.707 22.518 0.0027 0.0604 -0.1830 +40605TIP3 H133422 5.625 6.780 22.572 0.0669 1.3415 -1.7949 +40605TIP3 H233423 5.585 6.687 22.459 0.4513 -0.3087 -0.6157 +40606TIP3 OH233424 11.407 0.282 20.959 0.1831 0.2208 0.3730 +40606TIP3 H133425 11.501 0.297 20.972 0.0437 -0.2252 2.1166 +40606TIP3 H233426 11.402 0.193 20.923 0.4315 0.4376 -0.2251 +40607TIP3 OH233427 3.673 0.529 0.494 0.2287 0.3844 0.5097 +40607TIP3 H133428 3.609 0.600 0.488 0.3497 0.4736 0.2972 +40607TIP3 H233429 3.620 0.452 0.518 -0.0761 0.2900 -0.4451 +40608TIP3 OH233430 8.682 8.216 3.216 -0.0398 -0.0776 -0.1808 +40608TIP3 H133431 8.644 8.253 3.136 0.1903 -0.1746 -0.3358 +40608TIP3 H233432 8.619 8.239 3.284 -0.6872 -0.7805 -0.5298 +40609TIP3 OH233433 1.790 7.264 20.027 -0.6905 0.1066 -0.3567 +40609TIP3 H133434 1.707 7.228 19.996 -0.0017 -0.3110 -1.8258 +40609TIP3 H233435 1.854 7.232 19.964 0.7247 -0.2811 1.2287 +40610TIP3 OH233436 6.006 6.535 23.185 0.5660 0.3004 0.0333 +40610TIP3 H133437 5.928 6.506 23.233 -0.2708 2.6531 0.2259 +40610TIP3 H233438 6.014 6.473 23.113 0.9853 -2.4693 2.2689 +40611TIP3 OH233439 11.544 9.107 21.961 0.1269 -0.1452 0.3164 +40611TIP3 H133440 11.517 9.028 22.007 0.7857 0.3370 1.5632 +40611TIP3 H233441 11.495 9.104 21.879 0.5944 -2.1648 0.0433 +40612TIP3 OH233442 6.486 0.230 0.491 -0.1021 -0.0069 -0.0316 +40612TIP3 H133443 6.432 0.308 0.477 -0.1027 -0.0514 -0.2725 +40612TIP3 H233444 6.527 0.213 0.406 -0.6217 -0.6619 -0.1605 +40613TIP3 OH233445 11.458 3.486 22.468 -0.6387 0.0753 0.0155 +40613TIP3 H133446 11.367 3.488 22.440 -0.2640 -0.0439 -1.2665 +40613TIP3 H233447 11.502 3.552 22.414 0.3708 -1.1476 -0.7189 +40614TIP3 OH233448 1.634 2.711 22.954 0.0513 -0.6653 -0.3936 +40614TIP3 H133449 1.701 2.647 22.976 -0.2187 -1.0383 -0.6350 +40614TIP3 H233450 1.648 2.784 23.015 0.8139 -0.6394 -0.5949 +40615TIP3 OH233451 10.026 0.725 19.037 -0.5426 -0.1035 0.4765 +40615TIP3 H133452 9.983 0.798 19.080 1.0008 0.4666 1.0993 +40615TIP3 H233453 10.102 0.705 19.092 0.4190 -0.5752 -0.9545 +40616TIP3 OH233454 2.874 6.593 23.165 0.2434 -0.1779 0.5648 +40616TIP3 H133455 2.852 6.556 23.250 0.2512 3.0831 2.1357 +40616TIP3 H233456 2.970 6.590 23.161 0.2635 0.0621 0.8665 +40617TIP3 OH233457 8.054 10.209 23.113 0.7662 0.2375 -0.5514 +40617TIP3 H133458 8.073 10.255 23.032 -0.4211 -0.0993 -1.0357 +40617TIP3 H233459 7.959 10.200 23.115 0.9418 -2.5368 -0.7019 +40618TIP3 OH233460 1.567 4.792 22.203 -0.2252 -0.0449 0.1798 +40618TIP3 H133461 1.589 4.704 22.174 0.9643 0.0058 0.8487 +40618TIP3 H233462 1.625 4.808 22.278 -0.0047 1.5082 -0.2848 +40619TIP3 OH233463 7.988 3.388 20.523 0.2993 -0.2176 -0.1847 +40619TIP3 H133464 7.967 3.408 20.432 0.8291 0.9082 -0.0869 +40619TIP3 H233465 8.004 3.474 20.563 1.4953 -0.7776 0.6067 +40620TIP3 OH233466 5.584 9.467 21.515 -0.9172 -0.7487 0.5717 +40620TIP3 H133467 5.597 9.534 21.582 -0.5788 0.3477 -0.5582 +40620TIP3 H233468 5.548 9.393 21.563 -0.6846 -0.0013 1.9684 +40621TIP3 OH233469 5.557 1.898 1.405 -0.0525 0.3987 0.6131 +40621TIP3 H133470 5.563 1.855 1.320 -0.0812 -0.7159 1.1545 +40621TIP3 H233471 5.584 1.988 1.388 2.4238 -0.3937 -0.1268 +40622TIP3 OH233472 7.719 3.453 20.962 -0.1411 0.1312 -0.3695 +40622TIP3 H133473 7.749 3.522 20.903 -0.2326 -0.9733 -1.7629 +40622TIP3 H233474 7.780 3.455 21.035 -0.6261 2.2165 0.0267 +40623TIP3 OH233475 0.677 3.783 0.692 0.1243 0.5319 -0.3147 +40623TIP3 H133476 0.615 3.727 0.647 0.9618 0.1112 -0.9826 +40623TIP3 H233477 0.624 3.834 0.753 -0.9844 0.7875 -1.4484 +40624TIP3 OH233478 8.898 2.548 4.254 -0.1607 0.2345 0.5726 +40624TIP3 H133479 8.899 2.458 4.286 0.7095 0.1538 0.3387 +40624TIP3 H233480 8.806 2.574 4.257 -0.3999 -0.6233 0.7402 +40625TIP3 OH233481 10.728 0.743 23.010 -0.1192 -0.1979 -0.2883 +40625TIP3 H133482 10.735 0.775 23.101 0.0174 0.7407 -0.6154 +40625TIP3 H233483 10.740 0.648 23.017 0.3257 -0.0886 0.6269 +40626TIP3 OH233484 11.273 10.053 1.745 0.4609 0.1962 -0.0632 +40626TIP3 H133485 11.360 10.093 1.740 0.3438 0.3672 -0.9303 +40626TIP3 H233486 11.224 10.093 1.673 -0.8023 1.1981 1.2892 +40627TIP3 OH233487 2.192 0.098 0.226 0.2749 -0.2088 0.1901 +40627TIP3 H133488 2.145 0.110 0.309 -1.6423 0.4353 -0.9376 +40627TIP3 H233489 2.125 0.067 0.165 1.2530 0.9552 -1.5397 +40628TIP3 OH233490 4.688 9.691 0.688 -0.1626 -0.4152 -0.2261 +40628TIP3 H133491 4.656 9.601 0.687 -0.0397 -0.4626 0.0410 +40628TIP3 H233492 4.761 9.690 0.750 0.0096 -0.1883 -0.4222 +40629TIP3 OH233493 6.934 3.234 0.729 0.1211 0.5999 0.6161 +40629TIP3 H133494 7.006 3.213 0.670 -1.1306 -1.1491 -0.3868 +40629TIP3 H233495 6.902 3.319 0.699 -0.6477 -0.3533 -1.4970 +40630TIP3 OH233496 5.557 0.934 1.456 -0.1309 -0.3475 -0.0197 +40630TIP3 H133497 5.516 1.019 1.439 0.0577 -0.2051 0.2416 +40630TIP3 H233498 5.575 0.899 1.368 -2.5770 -1.2977 -0.2239 +40631TIP3 OH233499 7.126 10.278 22.381 0.0353 0.0674 -0.2598 +40631TIP3 H133500 7.087 10.361 22.355 -0.9107 -0.3734 -0.2984 +40631TIP3 H233501 7.079 10.253 22.461 0.3276 -0.4044 -0.2296 +40632TIP3 OH233502 6.923 0.812 2.617 0.6977 -0.5128 0.1532 +40632TIP3 H133503 6.858 0.742 2.612 -0.2930 0.2071 1.8884 +40632TIP3 H233504 7.008 0.768 2.611 0.0886 -1.8577 1.0508 +40633TIP3 OH233505 0.882 0.829 1.178 -0.1371 0.6402 0.1229 +40633TIP3 H133506 0.802 0.781 1.158 0.2523 -0.4446 1.1121 +40633TIP3 H233507 0.927 0.837 1.093 -0.3033 -0.5525 -0.0874 +40634TIP3 OH233508 9.505 1.397 20.779 -0.5056 -0.1513 0.2646 +40634TIP3 H133509 9.516 1.479 20.731 -0.8995 0.0836 0.5656 +40634TIP3 H233510 9.431 1.354 20.735 -0.4921 -0.2056 0.2946 +40635TIP3 OH233511 7.149 8.049 21.718 -0.4644 -0.0622 0.3225 +40635TIP3 H133512 7.108 7.964 21.735 -1.9853 0.1405 -1.9597 +40635TIP3 H233513 7.141 8.095 21.802 -0.3158 -1.8339 1.3803 +40636TIP3 OH233514 10.728 6.875 2.332 0.6139 -0.1559 0.2348 +40636TIP3 H133515 10.676 6.863 2.412 -0.4456 1.3038 -0.1960 +40636TIP3 H233516 10.818 6.854 2.360 -0.0476 -2.0470 1.1636 +40637TIP3 OH233517 0.644 3.479 21.525 -0.5037 -0.0272 -0.0731 +40637TIP3 H133518 0.684 3.394 21.510 1.1882 0.6149 0.5105 +40637TIP3 H233519 0.682 3.536 21.457 0.3965 0.8255 1.1002 +40638TIP3 OH233520 9.136 4.571 1.081 0.5637 -0.2825 -0.4919 +40638TIP3 H133521 9.123 4.480 1.053 2.4770 -0.3757 -1.2225 +40638TIP3 H233522 9.072 4.584 1.151 -0.3970 -1.8893 -1.0324 +40639TIP3 OH233523 4.211 6.255 1.491 0.0914 -0.1508 0.0272 +40639TIP3 H133524 4.197 6.285 1.581 -0.3437 -0.6870 0.1517 +40639TIP3 H233525 4.234 6.162 1.501 1.2663 0.0853 -0.3482 +40640TIP3 OH233526 10.312 3.433 20.460 -0.3583 -0.7384 0.1940 +40640TIP3 H133527 10.252 3.472 20.397 0.0805 -0.5667 -0.1215 +40640TIP3 H233528 10.398 3.439 20.418 0.3475 1.5978 1.7476 +40641TIP3 OH233529 9.780 10.502 19.913 -0.4570 0.1559 -0.0575 +40641TIP3 H133530 9.742 10.536 19.832 1.2645 2.5876 0.0513 +40641TIP3 H233531 9.719 10.528 19.982 -1.2754 -0.7965 -0.3916 +40642TIP3 OH233532 11.215 2.215 19.584 -0.6199 -0.7905 0.4183 +40642TIP3 H133533 11.140 2.177 19.629 -0.3292 -0.8887 0.8359 +40642TIP3 H233534 11.261 2.140 19.546 -1.4013 -0.6220 -0.9080 +40643TIP3 OH233535 5.356 11.060 0.581 -0.3815 -0.2889 0.4358 +40643TIP3 H133536 5.442 11.049 0.622 -1.1954 -1.2392 1.9961 +40643TIP3 H233537 5.312 10.976 0.597 -1.4069 -0.0152 -0.8274 +40644TIP3 OH233538 10.629 3.864 21.351 0.6754 -0.1642 0.0842 +40644TIP3 H133539 10.546 3.884 21.395 0.3618 -0.0680 -0.5352 +40644TIP3 H233540 10.692 3.857 21.422 0.0365 -0.7793 0.6119 +40645TIP3 OH233541 9.358 9.259 2.346 -0.0440 0.3157 0.3314 +40645TIP3 H133542 9.410 9.180 2.359 -0.1061 0.0299 -1.0041 +40645TIP3 H233543 9.423 9.328 2.333 0.0497 0.0075 -1.0529 +40646TIP3 OH233544 9.414 1.330 2.263 -0.4575 -0.0878 0.3149 +40646TIP3 H133545 9.479 1.261 2.265 1.8566 1.9356 0.0830 +40646TIP3 H233546 9.374 1.329 2.350 0.6505 -0.7327 0.8347 +40647TIP3 OH233547 1.836 4.583 21.041 -0.1491 -0.0095 -0.1141 +40647TIP3 H133548 1.895 4.535 21.098 -0.7487 0.0388 0.5785 +40647TIP3 H233549 1.831 4.531 20.961 0.8147 -0.0099 -0.1848 +40648TIP3 OH233550 2.388 8.087 4.260 -0.0411 -0.5856 0.0499 +40648TIP3 H133551 2.375 7.992 4.265 -0.8613 -0.5104 -0.4572 +40648TIP3 H233552 2.309 8.120 4.218 -1.7233 0.8069 3.8691 +40649TIP3 OH233553 9.936 6.825 22.311 -0.7218 -0.0103 0.0048 +40649TIP3 H133554 10.005 6.889 22.329 0.9769 -2.0043 1.1008 +40649TIP3 H233555 9.888 6.861 22.237 0.6201 2.1284 0.0904 +40650TIP3 OH233556 3.579 5.888 1.236 0.0363 0.0686 0.6458 +40650TIP3 H133557 3.490 5.914 1.262 0.3792 0.5315 1.4095 +40650TIP3 H233558 3.621 5.865 1.319 1.4162 2.2977 0.6282 +40651TIP3 OH233559 10.464 3.966 23.312 -0.4960 -0.1505 0.6323 +40651TIP3 H133560 10.373 3.940 23.298 -0.7536 0.7974 0.5391 +40651TIP3 H233561 10.464 4.061 23.304 0.7900 -0.2508 -0.9909 +40652TIP3 OH233562 8.876 11.473 3.184 -0.3039 0.1499 -0.1302 +40652TIP3 H133563 8.845 11.391 3.145 0.7878 -0.1109 -0.4989 +40652TIP3 H233564 8.866 11.461 3.278 0.6342 -0.7638 -0.1261 +40653TIP3 OH233565 3.490 4.236 22.820 -0.3293 0.0350 -0.5708 +40653TIP3 H133566 3.500 4.206 22.730 0.9901 1.7814 -1.0519 +40653TIP3 H233567 3.579 4.242 22.854 -0.7612 0.1729 0.6004 +40654TIP3 OH233568 9.454 2.532 0.407 -0.0371 0.4261 0.3159 +40654TIP3 H133569 9.446 2.443 0.442 1.1762 -0.3385 -1.2071 +40654TIP3 H233570 9.384 2.539 0.343 -1.2272 1.2340 1.6520 +40655TIP3 OH233571 2.391 6.123 0.648 0.0979 0.0691 0.0217 +40655TIP3 H133572 2.329 6.167 0.706 -0.7701 0.4706 -1.1643 +40655TIP3 H233573 2.336 6.078 0.584 1.0129 -1.2212 0.1110 +40656TIP3 OH233574 5.389 0.278 21.962 0.2038 -0.1901 -0.4477 +40656TIP3 H133575 5.401 0.365 21.923 -0.5596 -0.6256 -1.6873 +40656TIP3 H233576 5.337 0.294 22.041 1.5084 0.6585 0.2885 +40657TIP3 OH233577 11.054 2.073 21.940 0.7456 0.0748 -0.1736 +40657TIP3 H133578 11.046 2.038 21.851 1.0254 -1.4648 0.3689 +40657TIP3 H233579 11.146 2.058 21.963 0.4628 -0.4287 0.7020 +40658TIP3 OH233580 7.946 0.844 2.557 0.3709 -0.6355 0.0252 +40658TIP3 H133581 7.882 0.776 2.536 0.6461 -0.4347 -1.5514 +40658TIP3 H233582 8.007 0.802 2.617 0.0849 -1.5398 -0.3084 +40659TIP3 OH233583 8.776 2.178 23.290 0.0755 -0.0513 -0.1206 +40659TIP3 H133584 8.706 2.193 23.354 0.0696 0.5786 -0.2710 +40659TIP3 H233585 8.820 2.263 23.283 -1.1382 0.4590 -2.4215 +40660TIP3 OH233586 0.266 4.654 22.225 0.2893 0.2889 -0.0479 +40660TIP3 H133587 0.347 4.691 22.189 -0.2151 0.2291 -1.2688 +40660TIP3 H233588 0.196 4.705 22.185 -0.2871 0.6230 1.3339 +40661TIP3 OH233589 6.654 0.693 20.204 0.0015 -0.0775 -0.0361 +40661TIP3 H133590 6.686 0.742 20.128 1.9792 -2.6024 -0.9483 +40661TIP3 H233591 6.559 0.694 20.193 0.0609 2.0578 -0.9143 +40662TIP3 OH233592 11.501 6.183 19.760 -0.2899 -0.2701 0.2071 +40662TIP3 H133593 11.485 6.200 19.853 0.9193 1.4333 0.1577 +40662TIP3 H233594 11.440 6.240 19.714 0.7942 0.7613 -0.0003 +40663TIP3 OH233595 10.282 6.527 3.474 0.5155 0.0015 0.0653 +40663TIP3 H133596 10.253 6.618 3.467 0.8700 0.2112 1.1155 +40663TIP3 H233597 10.231 6.491 3.546 0.2294 -0.6972 -0.4774 +40664TIP3 OH233598 4.674 6.150 1.050 -0.2620 -0.3090 -1.1188 +40664TIP3 H133599 4.633 6.069 1.019 0.7657 -0.6509 -1.6171 +40664TIP3 H233600 4.601 6.201 1.087 -0.8602 -1.6349 -0.4004 +40665TIP3 OH233601 7.975 8.234 21.274 -0.2630 0.0664 0.1326 +40665TIP3 H133602 8.024 8.168 21.224 0.9122 0.2810 0.9629 +40665TIP3 H233603 8.029 8.313 21.267 0.6341 -0.2264 2.7946 +40666TIP3 OH233604 0.354 1.071 22.952 0.0247 0.1605 -0.9862 +40666TIP3 H133605 0.359 1.027 22.867 0.8496 -1.8579 0.0534 +40666TIP3 H233606 0.275 1.036 22.992 0.2580 0.2464 -0.4470 +40667TIP3 OH233607 8.668 0.045 21.524 -0.0155 0.4995 0.3926 +40667TIP3 H133608 8.609 0.070 21.595 0.4192 -0.4474 1.1118 +40667TIP3 H233609 8.618 -0.020 21.474 -0.0480 0.6221 0.2662 +40668TIP3 OH233610 0.493 10.061 20.859 -0.4970 0.7182 0.4646 +40668TIP3 H133611 0.457 9.980 20.823 -1.5901 0.5146 1.9457 +40668TIP3 H233612 0.417 10.107 20.896 0.3902 1.4986 1.3684 +40669TIP3 OH233613 6.065 10.429 2.595 -0.0015 0.1447 0.1437 +40669TIP3 H133614 6.095 10.386 2.514 -0.6128 0.8186 -0.4484 +40669TIP3 H233615 6.031 10.513 2.566 2.7356 1.8456 1.4684 +40670TIP3 OH233616 11.244 6.253 1.881 0.2140 0.0296 0.1286 +40670TIP3 H133617 11.234 6.220 1.970 -2.1180 -0.6236 -0.3128 +40670TIP3 H233618 11.229 6.177 1.825 0.5934 0.6564 -0.8470 +40671TIP3 OH233619 10.652 2.038 20.854 -0.0670 0.2341 -0.3093 +40671TIP3 H133620 10.692 2.122 20.879 -1.2571 0.2026 1.9300 +40671TIP3 H233621 10.575 2.062 20.803 0.9562 0.3760 -1.8656 +40672TIP3 OH233622 10.280 10.367 0.102 -0.2638 -0.0960 0.2358 +40672TIP3 H133623 10.273 10.273 0.084 0.2719 0.0156 -0.6211 +40672TIP3 H233624 10.197 10.403 0.072 -0.7332 -0.3702 1.1645 +40673TIP3 OH233625 1.944 9.863 22.955 0.1311 0.5694 0.0001 +40673TIP3 H133626 1.901 9.948 22.963 -1.3549 -0.2930 2.2087 +40673TIP3 H233627 1.918 9.815 23.034 2.2826 -1.3484 -0.3308 +40674TIP3 OH233628 1.235 6.289 22.694 -0.3465 0.6450 -0.0193 +40674TIP3 H133629 1.294 6.245 22.632 0.5649 -0.9933 1.8946 +40674TIP3 H233630 1.161 6.229 22.702 0.8924 -0.7012 2.5929 +40675TIP3 OH233631 6.886 5.938 22.610 0.2346 -0.0392 -0.1972 +40675TIP3 H133632 6.890 5.930 22.515 4.1374 0.2553 -0.2108 +40675TIP3 H233633 6.807 5.990 22.627 -1.1924 -1.0255 -3.1079 +40676TIP3 OH233634 7.450 6.720 18.959 0.4179 -0.4385 -0.6183 +40676TIP3 H133635 7.396 6.642 18.972 0.4721 -0.5489 -1.0473 +40676TIP3 H233636 7.414 6.784 19.021 0.3973 -0.8120 -0.2381 +40677TIP3 OH233637 10.485 8.001 3.580 -0.1012 0.0926 0.0066 +40677TIP3 H133638 10.440 8.004 3.495 0.1266 -0.6940 -0.1547 +40677TIP3 H233639 10.446 8.072 3.630 -1.5705 -0.5770 -0.1148 +40678TIP3 OH233640 10.887 7.774 21.174 -0.7034 -0.2361 0.1701 +40678TIP3 H133641 10.906 7.746 21.084 -0.8164 0.2391 -0.0046 +40678TIP3 H233642 10.827 7.707 21.207 -0.3389 -0.6384 0.0336 +40679TIP3 OH233643 6.580 6.195 19.839 0.3275 -0.2097 0.5047 +40679TIP3 H133644 6.526 6.273 19.849 -1.4594 -1.3531 0.1447 +40679TIP3 H233645 6.639 6.198 19.915 -1.9117 -0.1828 2.3460 +40680TIP3 OH233646 5.324 9.693 1.062 -0.1093 -0.2498 -0.0167 +40680TIP3 H133647 5.244 9.726 1.020 -0.3953 -0.3834 0.4204 +40680TIP3 H233648 5.393 9.709 0.998 -0.2774 1.0015 0.0920 +40681TIP3 OH233649 10.951 7.682 19.912 0.0148 0.0691 0.2613 +40681TIP3 H133650 10.856 7.683 19.924 0.2491 0.0647 2.5369 +40681TIP3 H233651 10.963 7.648 19.823 -2.1225 1.3162 -0.5916 +40682TIP3 OH233652 10.342 7.358 2.399 0.1437 -0.5224 0.1552 +40682TIP3 H133653 10.408 7.421 2.370 1.1187 -0.1179 2.8904 +40682TIP3 H233654 10.270 7.412 2.432 -1.4771 -0.9623 -2.4191 +40683TIP3 OH233655 0.451 4.145 22.881 -0.3809 0.0417 -0.3122 +40683TIP3 H133656 0.441 4.120 22.789 1.6460 -1.2969 -0.2303 +40683TIP3 H233657 0.507 4.077 22.918 0.5265 1.6615 1.4251 +40684TIP3 OH233658 1.064 0.076 21.207 -0.2304 0.5259 -0.0079 +40684TIP3 H133659 1.064 0.051 21.115 -1.3926 0.5187 -0.0181 +40684TIP3 H233660 0.971 0.080 21.231 -0.0581 -3.1407 2.1083 +40685TIP3 OH233661 3.933 8.260 2.476 -0.0751 -0.0450 0.1555 +40685TIP3 H133662 3.973 8.247 2.390 0.7753 -1.0369 0.6721 +40685TIP3 H233663 3.842 8.233 2.464 -0.0578 0.1628 -0.5168 +40686TIP3 OH233664 3.977 5.997 1.347 -0.2759 -0.3855 -0.1947 +40686TIP3 H133665 4.070 6.019 1.340 -0.0013 -1.5135 -0.3864 +40686TIP3 H233666 3.944 6.002 1.257 -0.5185 0.4730 -0.0622 +40687TIP3 OH233667 10.105 8.382 23.008 -0.2091 0.7623 0.0190 +40687TIP3 H133668 10.062 8.330 23.075 0.2527 -0.7678 -0.8339 +40687TIP3 H233669 10.094 8.473 23.037 -1.9126 0.2678 1.0071 +40688TIP3 OH233670 3.694 4.181 22.268 -0.0619 0.4265 0.2441 +40688TIP3 H133671 3.706 4.255 22.208 -0.7467 1.0476 0.8592 +40688TIP3 H233672 3.669 4.108 22.211 -0.1033 0.8511 -0.2951 +40689TIP3 OH233673 6.518 3.205 2.965 -0.1712 -0.0364 -0.4829 +40689TIP3 H133674 6.582 3.275 2.973 -0.1534 -0.1385 0.2824 +40689TIP3 H233675 6.498 3.201 2.871 0.5811 0.3136 -0.6584 +40690TIP3 OH233676 9.330 0.854 21.828 0.3173 0.1511 -0.2074 +40690TIP3 H133677 9.274 0.849 21.751 0.8778 0.8569 -0.6753 +40690TIP3 H233678 9.325 0.946 21.855 1.4683 0.3056 -0.4413 +40691TIP3 OH233679 7.750 6.590 4.298 0.5287 -0.9015 -0.1983 +40691TIP3 H133680 7.791 6.506 4.283 1.3235 -0.3282 -1.3529 +40691TIP3 H233681 7.716 6.617 4.213 -1.5615 -0.9798 0.5562 +40692TIP3 OH233682 0.543 10.222 2.467 -0.3979 -0.5125 0.2575 +40692TIP3 H133683 0.465 10.274 2.487 -1.4765 -1.7081 -0.6312 +40692TIP3 H233684 0.612 10.286 2.455 -1.1826 0.5774 1.3045 +40693TIP3 OH233685 6.801 11.530 0.187 -0.6219 0.7834 -0.0988 +40693TIP3 H133686 6.765 11.452 0.146 -0.7162 0.5719 0.3805 +40693TIP3 H233687 6.755 11.537 0.271 0.6293 0.3603 0.6412 +40694TIP3 OH233688 3.997 4.985 22.066 -0.5382 -0.4973 0.5612 +40694TIP3 H133689 3.917 4.968 22.018 0.6741 -0.3224 -1.6626 +40694TIP3 H233690 4.007 5.080 22.065 1.0496 -0.5863 -1.7505 +40695TIP3 OH233691 3.163 4.325 2.115 0.5615 0.3883 -0.0493 +40695TIP3 H133692 3.181 4.403 2.168 -0.9911 0.9344 -0.2725 +40695TIP3 H233693 3.192 4.349 2.027 1.0921 0.3019 0.0987 +40696TIP3 OH233694 10.399 9.538 22.067 0.0588 0.1503 -0.1908 +40696TIP3 H133695 10.479 9.502 22.105 -0.9543 -1.7429 0.2594 +40696TIP3 H233696 10.347 9.461 22.042 -2.9599 1.1765 2.3487 +40697TIP3 OH233697 10.604 0.287 2.991 0.0482 -0.1383 0.4604 +40697TIP3 H133698 10.662 0.211 2.995 1.7074 1.0987 0.6774 +40697TIP3 H233699 10.608 0.325 3.079 0.1877 0.8874 0.0203 +40698TIP3 OH233700 4.124 0.704 22.197 -0.1723 -0.2700 -0.0328 +40698TIP3 H133701 4.031 0.722 22.187 0.0247 1.0131 0.3228 +40698TIP3 H233702 4.140 0.708 22.291 -0.0742 -2.2640 0.0829 +40699TIP3 OH233703 11.245 9.520 20.285 0.6389 0.3799 -0.5896 +40699TIP3 H133704 11.265 9.426 20.288 -2.0692 -0.2809 0.6890 +40699TIP3 H233705 11.166 9.525 20.230 0.3248 1.7946 -0.0462 +40700TIP3 OH233706 4.021 6.036 2.589 -0.1359 -0.3041 0.2311 +40700TIP3 H133707 4.065 6.112 2.626 -2.2696 1.2525 -0.1976 +40700TIP3 H233708 4.084 5.998 2.527 0.9698 1.1240 0.4387 +40701TIP3 OH233709 1.649 2.093 0.249 0.4487 -0.0019 -0.2390 +40701TIP3 H133710 1.664 2.094 0.155 0.9531 0.3314 -0.1562 +40701TIP3 H233711 1.556 2.071 0.258 0.4585 -0.2883 -0.8037 +40702TIP3 OH233712 4.414 11.203 1.632 -0.4146 0.1569 -0.3334 +40702TIP3 H133713 4.442 11.111 1.630 -4.6320 -1.4049 0.9156 +40702TIP3 H233714 4.414 11.226 1.725 -0.5771 0.9912 -0.5334 +40703TIP3 OH233715 0.434 8.832 22.374 -0.2099 -0.0385 -0.2353 +40703TIP3 H133716 0.466 8.911 22.331 -0.1823 -0.2732 -0.6515 +40703TIP3 H233717 0.379 8.790 22.309 0.8488 -1.0569 -0.5087 +40704TIP3 OH233718 3.942 3.500 21.720 0.5730 -0.2517 -0.2069 +40704TIP3 H133719 3.959 3.476 21.629 -1.8235 1.2719 -1.1470 +40704TIP3 H233720 3.882 3.574 21.714 0.5834 0.0716 2.6300 +40705TIP3 OH233721 11.051 9.297 22.735 -0.2035 0.8598 0.2741 +40705TIP3 H133722 11.098 9.297 22.652 -2.1704 1.8744 -0.9056 +40705TIP3 H233723 11.112 9.337 22.797 0.4860 2.2256 -1.2102 +40706TIP3 OH233724 9.975 4.142 22.078 -0.1624 0.0480 0.1508 +40706TIP3 H133725 9.896 4.194 22.064 0.6272 1.4309 0.6888 +40706TIP3 H233726 10.020 4.185 22.151 1.9350 0.3434 -1.2183 +40707TIP3 OH233727 1.032 8.321 19.959 -0.5380 -0.5245 -0.3382 +40707TIP3 H133728 0.976 8.393 19.988 0.0407 0.5896 -1.8524 +40707TIP3 H233729 1.121 8.353 19.972 -0.2727 -0.6729 -1.6809 +40708TIP3 OH233730 11.547 5.293 21.614 -0.1105 -0.0422 -0.1322 +40708TIP3 H133731 11.587 5.366 21.567 1.2188 -0.3270 0.5084 +40708TIP3 H233732 11.545 5.222 21.549 0.1163 0.0775 -0.2739 +40709TIP3 OH233733 6.772 7.685 19.874 -0.4341 0.0186 -0.2400 +40709TIP3 H133734 6.709 7.707 19.943 -0.0384 2.0767 -0.4645 +40709TIP3 H233735 6.834 7.626 19.916 -0.7325 0.4857 0.8996 +40710TIP3 OH233736 9.021 9.512 3.828 0.2916 0.2854 0.4272 +40710TIP3 H133737 9.053 9.495 3.917 0.6377 0.3738 0.3227 +40710TIP3 H233738 9.082 9.576 3.792 -1.6661 2.7247 1.2162 +40711TIP3 OH233739 7.935 9.235 20.090 0.1709 0.0942 -0.5699 +40711TIP3 H133740 7.919 9.196 20.004 0.3431 -1.5508 0.1001 +40711TIP3 H233741 8.018 9.196 20.118 0.6671 1.4472 -0.1049 +40712TIP3 OH233742 11.050 4.176 3.185 -0.0090 0.2830 -0.2263 +40712TIP3 H133743 11.090 4.100 3.144 1.5098 1.2482 -0.6597 +40712TIP3 H233744 11.082 4.174 3.276 -0.5194 0.0390 -0.0507 +40713TIP3 OH233745 1.235 10.579 23.063 0.1377 -0.0253 -0.4806 +40713TIP3 H133746 1.302 10.599 22.998 0.0713 -2.7123 -1.5065 +40713TIP3 H233747 1.272 10.607 23.146 2.0706 -0.4363 -1.1624 +40714TIP3 OH233748 10.145 8.766 21.200 0.3426 0.1092 -0.1809 +40714TIP3 H133749 10.082 8.750 21.130 -0.3276 0.0683 0.4158 +40714TIP3 H233750 10.217 8.706 21.182 -0.7733 -1.4487 0.3301 +40715TIP3 OH233751 2.776 5.010 19.869 -0.1831 0.7058 0.5236 +40715TIP3 H133752 2.837 5.005 19.795 -1.4475 0.8158 -0.5699 +40715TIP3 H233753 2.779 5.101 19.897 -0.0506 0.7700 0.3023 +40716TIP3 OH233754 5.027 8.153 0.853 0.5266 0.4082 0.3245 +40716TIP3 H133755 5.122 8.154 0.856 0.5421 2.1828 0.1902 +40716TIP3 H233756 5.000 8.209 0.927 -0.4275 -0.4308 0.6397 +40717TIP3 OH233757 3.282 5.434 20.857 -0.3192 -0.2476 -0.2104 +40717TIP3 H133758 3.199 5.424 20.903 0.0933 -0.1909 0.5635 +40717TIP3 H233759 3.326 5.506 20.903 -0.4061 0.6208 -1.4457 +40718TIP3 OH233760 1.101 5.825 22.422 0.0782 -0.1870 -0.0533 +40718TIP3 H133761 1.175 5.766 22.417 1.1895 1.2037 -0.8569 +40718TIP3 H233762 1.029 5.771 22.454 1.5242 -1.4861 1.1529 +40719TIP3 OH233763 6.807 3.041 21.166 -0.5729 0.5854 0.2157 +40719TIP3 H133764 6.783 2.979 21.097 -3.3185 0.5345 1.0768 +40719TIP3 H233765 6.746 3.114 21.155 1.4340 2.3677 0.3232 +40720TIP3 OH233766 7.734 0.531 1.400 -0.2721 0.2091 -0.0900 +40720TIP3 H133767 7.747 0.551 1.493 -0.1366 3.6692 -0.7335 +40720TIP3 H233768 7.820 0.499 1.371 0.8083 2.5971 0.2668 +40721TIP3 OH233769 2.504 6.075 22.185 -0.4530 0.1014 -0.4311 +40721TIP3 H133770 2.585 6.025 22.176 0.2600 1.2235 -0.4604 +40721TIP3 H233771 2.476 6.061 22.276 0.8407 1.2512 0.1728 +40722TIP3 OH233772 9.342 0.600 22.441 0.2914 0.1007 0.0420 +40722TIP3 H133773 9.359 0.669 22.376 0.1530 0.4597 0.3838 +40722TIP3 H233774 9.372 0.638 22.524 -4.0517 1.6931 1.1576 +40723TIP3 OH233775 9.371 7.908 3.754 0.1349 -0.2299 0.1957 +40723TIP3 H133776 9.296 7.896 3.697 0.2752 0.4936 -0.1517 +40723TIP3 H233777 9.340 7.967 3.823 0.1717 -0.5363 0.4795 +40724TIP3 OH233778 6.107 4.230 22.774 0.6032 0.4786 -0.1362 +40724TIP3 H133779 6.073 4.265 22.692 -2.1836 -1.3979 0.0630 +40724TIP3 H233780 6.116 4.306 22.831 -0.8482 1.4147 -1.0934 +40725TIP3 OH233781 1.992 7.369 1.964 0.1010 0.4859 0.4649 +40725TIP3 H133782 1.961 7.443 2.017 -0.2844 0.2014 0.6448 +40725TIP3 H233783 1.922 7.354 1.901 -0.3722 -0.4765 1.1848 +40726TIP3 OH233784 7.590 10.113 4.014 0.0071 0.1042 -0.2942 +40726TIP3 H133785 7.596 10.091 4.106 -0.4699 0.1420 -0.2496 +40726TIP3 H233786 7.676 10.149 3.992 1.0411 -2.3227 -0.5362 +40727TIP3 OH233787 2.253 8.743 0.222 0.2357 -0.0569 -0.2016 +40727TIP3 H133788 2.191 8.780 0.285 0.8431 -0.8515 0.9047 +40727TIP3 H233789 2.250 8.802 0.147 -0.5905 0.8624 0.5339 +40728TIP3 OH233790 1.315 7.855 2.605 0.0816 0.2988 0.1475 +40728TIP3 H133791 1.392 7.832 2.553 -0.0378 1.5517 -0.6267 +40728TIP3 H233792 1.331 7.814 2.690 -0.0069 -2.3347 -1.0092 +40729TIP3 OH233793 10.125 0.702 21.346 0.1600 -0.1791 -0.1516 +40729TIP3 H133794 10.091 0.719 21.258 -0.6410 -0.0556 0.1716 +40729TIP3 H233795 10.180 0.778 21.365 1.9829 -1.1368 -1.3183 +40730TIP3 OH233796 6.781 6.410 20.531 -0.0102 0.4613 0.2092 +40730TIP3 H133797 6.862 6.401 20.582 -0.2707 -0.2182 0.5003 +40730TIP3 H233798 6.780 6.503 20.506 0.3701 0.6950 1.0165 +40731TIP3 OH233799 2.452 3.308 3.849 0.0676 0.1477 -0.0996 +40731TIP3 H133800 2.365 3.299 3.811 -0.3136 0.7118 0.6113 +40731TIP3 H233801 2.448 3.257 3.930 -0.1529 1.5021 0.7878 +40732TIP3 OH233802 9.133 3.725 1.626 -0.5416 -0.3035 -0.0259 +40732TIP3 H133803 9.222 3.713 1.594 -0.5002 -2.7708 0.8320 +40732TIP3 H233804 9.092 3.782 1.561 1.4832 0.4941 -0.6988 +40733TIP3 OH233805 0.479 5.558 18.738 0.4986 -0.2301 0.2339 +40733TIP3 H133806 0.396 5.511 18.745 0.8662 -0.7541 1.4323 +40733TIP3 H233807 0.466 5.637 18.790 0.8201 -0.4272 0.6165 +40734TIP3 OH233808 7.494 9.648 2.279 0.1017 -0.0185 -0.6465 +40734TIP3 H133809 7.577 9.641 2.232 -0.3139 0.1845 -1.4204 +40734TIP3 H233810 7.467 9.739 2.269 0.1942 0.1266 0.3196 +40735TIP3 OH233811 3.848 6.337 3.541 -0.1146 -0.1840 0.0015 +40735TIP3 H133812 3.841 6.424 3.501 0.0956 1.1653 2.7053 +40735TIP3 H233813 3.940 6.313 3.530 0.4830 1.2062 1.5795 +40736TIP3 OH233814 10.791 8.309 21.277 -0.2304 0.0359 -0.1119 +40736TIP3 H133815 10.737 8.384 21.304 0.7104 1.1071 -1.1331 +40736TIP3 H233816 10.778 8.303 21.182 0.0198 -0.8658 -0.0987 +40737TIP3 OH233817 9.230 1.599 22.331 1.1166 -0.0165 0.7699 +40737TIP3 H133818 9.309 1.552 22.307 1.0224 -0.0494 0.5233 +40737TIP3 H233819 9.250 1.639 22.416 0.4442 -2.3803 2.1563 +40738TIP3 OH233820 10.426 11.508 0.548 0.1632 0.2457 0.1221 +40738TIP3 H133821 10.492 11.563 0.589 0.5650 -0.3860 0.3262 +40738TIP3 H233822 10.375 11.473 0.621 0.8069 -0.7876 0.0847 +40739TIP3 OH233823 4.137 4.906 2.126 0.3267 0.8419 -0.0569 +40739TIP3 H133824 4.138 4.829 2.068 0.7760 0.0916 0.9279 +40739TIP3 H233825 4.129 4.980 2.066 -0.2969 0.0262 -1.0204 +40740TIP3 OH233826 7.861 11.091 21.404 0.2777 -0.3954 -0.3645 +40740TIP3 H133827 7.892 11.168 21.451 1.8175 -0.9457 -0.4480 +40740TIP3 H233828 7.769 11.083 21.430 0.1839 1.2474 -0.0773 +40741TIP3 OH233829 3.091 1.063 22.916 0.2044 -0.5976 0.4574 +40741TIP3 H133830 3.092 0.983 22.968 -0.0853 -0.1972 1.0871 +40741TIP3 H233831 3.167 1.113 22.946 0.3554 -0.6045 0.1021 +40742TIP3 OH233832 11.414 5.967 1.678 0.2617 -0.1614 0.5847 +40742TIP3 H133833 11.509 5.977 1.674 0.3565 -1.3904 -1.4636 +40742TIP3 H233834 11.380 6.039 1.625 0.2140 -1.3414 -1.0361 +40743TIP3 OH233835 5.701 7.250 1.039 0.2688 0.1835 0.2815 +40743TIP3 H133836 5.769 7.197 1.081 1.4428 3.6908 3.3436 +40743TIP3 H233837 5.750 7.316 0.989 -1.0205 0.4047 -0.7354 +40744TIP3 OH233838 10.204 4.505 2.909 0.2147 0.3998 -0.0037 +40744TIP3 H133839 10.119 4.497 2.866 -0.4823 -0.5313 1.4455 +40744TIP3 H233840 10.182 4.520 3.001 1.6190 -0.6866 0.5383 +40745TIP3 OH233841 0.484 9.193 3.704 -0.3144 0.0130 0.0853 +40745TIP3 H133842 0.453 9.282 3.687 -0.1865 -0.1905 -1.3478 +40745TIP3 H233843 0.570 9.189 3.662 -0.3906 -0.8357 -0.0127 +40746TIP3 OH233844 10.730 7.884 22.632 -0.1385 -0.0320 0.2676 +40746TIP3 H133845 10.769 7.909 22.716 -1.2711 1.2065 0.4560 +40746TIP3 H233846 10.637 7.871 22.651 -0.3507 -0.0722 -0.7289 +40747TIP3 OH233847 8.621 4.018 22.858 -0.6292 -0.4683 -0.2464 +40747TIP3 H133848 8.636 3.984 22.946 -0.2354 -0.0685 -0.1563 +40747TIP3 H233849 8.698 4.072 22.839 -1.0107 -0.0302 -0.5813 +40748TIP3 OH233850 11.037 7.671 1.658 0.4107 0.1342 0.2273 +40748TIP3 H133851 10.977 7.701 1.725 -0.9444 0.3222 -1.0281 +40748TIP3 H233852 11.107 7.736 1.657 0.5392 0.0457 1.5313 +40749TIP3 OH233853 7.877 1.624 21.905 0.0784 0.2047 -0.0534 +40749TIP3 H133854 7.969 1.601 21.893 -0.1734 -0.6735 -0.3596 +40749TIP3 H233855 7.879 1.697 21.967 0.8433 -1.6707 2.3153 +40750TIP3 OH233856 9.216 6.196 20.156 -0.6972 -0.1459 -0.6219 +40750TIP3 H133857 9.168 6.261 20.208 -0.7098 -1.8425 1.6167 +40750TIP3 H233858 9.148 6.148 20.109 -1.0481 -0.8766 0.5727 +40751TIP3 OH233859 7.045 3.962 1.916 -0.1542 -0.5886 0.1413 +40751TIP3 H133860 7.050 3.914 1.999 -0.4256 -0.9396 -0.0439 +40751TIP3 H233861 7.132 3.951 1.877 -0.5748 -1.9501 -0.4589 +40752TIP3 OH233862 10.031 9.665 20.389 -0.0686 0.1046 0.2424 +40752TIP3 H133863 10.064 9.687 20.302 0.0474 1.6666 0.6478 +40752TIP3 H233864 9.939 9.691 20.386 -0.6954 -1.9779 -0.1120 +40753TIP3 OH233865 5.472 10.967 2.342 -0.0409 -0.1484 1.2480 +40753TIP3 H133866 5.483 10.873 2.359 -0.7105 -0.4279 0.2848 +40753TIP3 H233867 5.554 10.994 2.301 -0.2859 -0.6070 0.4236 +40754TIP3 OH233868 7.841 5.596 2.553 0.5020 0.4990 0.3316 +40754TIP3 H133869 7.817 5.504 2.566 -1.6579 0.3437 -3.2784 +40754TIP3 H233870 7.915 5.592 2.491 -0.4011 1.1404 -0.8238 +40755TIP3 OH233871 4.694 1.905 22.980 -0.4724 0.2277 0.0529 +40755TIP3 H133872 4.656 1.875 23.063 -1.0766 0.2588 -0.2110 +40755TIP3 H233873 4.693 1.827 22.924 -0.0015 0.1899 0.0909 +40756TIP3 OH233874 2.804 10.322 21.949 -0.0268 0.0909 0.5819 +40756TIP3 H133875 2.880 10.381 21.948 -0.3703 0.5333 0.1122 +40756TIP3 H233876 2.839 10.239 21.918 -0.0798 0.7588 -1.4115 +40757TIP3 OH233877 3.748 6.004 21.824 0.4696 0.8522 0.2118 +40757TIP3 H133878 3.786 6.091 21.838 -1.0528 1.5240 0.4033 +40757TIP3 H233879 3.662 6.008 21.866 -0.3846 -0.1347 -1.3215 +40758TIP3 OH233880 8.890 4.109 21.322 -0.9366 -0.0107 -0.0852 +40758TIP3 H133881 8.931 4.024 21.336 -2.7491 -0.9672 -0.2747 +40758TIP3 H233882 8.892 4.122 21.228 -0.8231 0.0697 -0.0721 +40759TIP3 OH233883 2.420 4.803 20.109 -0.4874 -0.0739 -0.3378 +40759TIP3 H133884 2.516 4.805 20.114 -0.4864 1.3141 -0.3998 +40759TIP3 H233885 2.392 4.878 20.162 -1.4381 0.6975 -1.8382 +40760TIP3 OH233886 7.656 9.963 3.681 -0.7269 0.0107 -0.0949 +40760TIP3 H133887 7.587 10.017 3.719 -1.6910 -0.4831 -1.0948 +40760TIP3 H233888 7.641 9.875 3.718 0.1300 0.1450 0.6246 +40761TIP3 OH233889 1.324 7.546 2.502 0.0186 0.7834 0.2730 +40761TIP3 H133890 1.270 7.575 2.575 2.8007 0.3621 2.6861 +40761TIP3 H233891 1.377 7.622 2.480 2.7536 -0.3836 2.2519 +40762TIP3 OH233892 5.766 6.461 1.220 -0.5229 -0.1453 -0.4379 +40762TIP3 H133893 5.690 6.408 1.243 0.8072 -2.4467 -1.0740 +40762TIP3 H233894 5.820 6.463 1.299 0.2145 -1.1874 -0.8992 +40763TIP3 OH233895 7.542 2.096 21.094 0.1458 -0.5486 -0.3203 +40763TIP3 H133896 7.605 2.092 21.022 1.6298 -0.4800 0.9208 +40763TIP3 H233897 7.554 2.014 21.141 -1.3470 -0.9274 -0.5522 +40764TIP3 OH233898 1.296 4.544 22.434 0.2721 -0.4954 -0.3581 +40764TIP3 H133899 1.253 4.613 22.485 1.4822 -0.5739 0.8300 +40764TIP3 H233900 1.230 4.518 22.369 -0.2724 1.6578 -0.7715 +40765TIP3 OH233901 10.110 11.651 2.048 0.1323 -0.3679 0.2842 +40765TIP3 H133902 10.015 11.645 2.041 -0.1070 1.8621 0.6792 +40765TIP3 H233903 10.140 11.560 2.056 -1.8667 -1.1662 -0.6525 +40766TIP3 OH233904 1.138 9.135 22.586 1.2489 0.1471 -0.1453 +40766TIP3 H133905 1.053 9.154 22.547 0.3642 -0.8605 1.1970 +40766TIP3 H233906 1.133 9.042 22.611 2.8675 -0.0210 -0.3458 +40767TIP3 OH233907 2.140 9.506 21.602 0.3516 0.0693 0.4017 +40767TIP3 H133908 2.200 9.572 21.567 1.4143 -0.8020 0.5193 +40767TIP3 H233909 2.073 9.556 21.648 -0.5612 1.2269 -2.0204 +40768TIP3 OH233910 6.920 2.019 2.993 -0.1910 0.5135 -0.0459 +40768TIP3 H133911 6.896 1.929 3.013 -0.2381 0.4932 -0.1926 +40768TIP3 H233912 6.947 2.017 2.901 -1.2395 0.8515 -0.3713 +40769TIP3 OH233913 2.890 8.035 2.126 -0.2883 0.0756 -0.1684 +40769TIP3 H133914 2.972 8.010 2.169 -0.1298 0.2580 -0.3660 +40769TIP3 H233915 2.824 7.977 2.166 0.3137 -1.8415 -1.7919 +40770TIP3 OH233916 10.834 7.601 19.559 -0.3498 -0.9027 0.4956 +40770TIP3 H133917 10.796 7.688 19.561 -0.2656 -0.8804 1.6529 +40770TIP3 H233918 10.929 7.616 19.557 -0.3369 -0.9750 -0.9504 +40771TIP3 OH233919 11.162 2.194 22.685 -0.3851 0.3144 -0.7155 +40771TIP3 H133920 11.250 2.202 22.647 -0.2540 0.0799 -0.4699 +40771TIP3 H233921 11.172 2.128 22.753 -0.3980 1.4125 0.3832 +40772TIP3 OH233922 8.788 7.017 20.849 -0.4543 -0.3140 0.4044 +40772TIP3 H133923 8.739 6.937 20.832 0.1883 -0.7600 0.6273 +40772TIP3 H233924 8.762 7.077 20.779 0.7006 -1.4546 -1.0569 +40773TIP3 OH233925 0.263 11.015 20.879 0.0814 -0.3477 0.5647 +40773TIP3 H133926 0.340 11.064 20.908 1.1729 -2.4758 1.5597 +40773TIP3 H233927 0.273 11.008 20.784 1.0602 -0.4679 0.6599 +40774TIP3 OH233928 4.551 8.791 2.625 -0.3043 0.2077 0.1095 +40774TIP3 H133929 4.490 8.832 2.687 0.2733 0.4000 0.5578 +40774TIP3 H233930 4.621 8.855 2.615 0.4334 -0.5225 0.5389 +40775TIP3 OH233931 8.308 11.092 20.331 0.5320 0.0584 -0.2892 +40775TIP3 H133932 8.313 11.085 20.427 -0.5227 0.0019 -0.2280 +40775TIP3 H233933 8.265 11.011 20.304 -0.8532 0.8897 -0.6426 +40776TIP3 OH233934 10.718 8.301 22.120 0.4191 -0.5254 -0.1954 +40776TIP3 H133935 10.750 8.285 22.031 2.2202 -1.2149 0.5193 +40776TIP3 H233936 10.797 8.311 22.173 -0.4995 -2.4512 1.7356 +40777TIP3 OH233937 2.002 1.744 2.145 0.5916 -0.0098 0.0263 +40777TIP3 H133938 2.019 1.837 2.132 0.8751 -0.0306 0.2198 +40777TIP3 H233939 1.923 1.726 2.095 0.9009 0.1965 -0.5490 +40778TIP3 OH233940 11.328 11.255 0.402 -0.4665 -0.1651 0.2887 +40778TIP3 H133941 11.234 11.239 0.402 -0.4595 -0.2127 0.1173 +40778TIP3 H233942 11.358 11.221 0.317 -0.0950 -1.3860 0.8773 +40779TIP3 OH233943 11.283 9.614 1.681 0.4700 0.6121 0.3324 +40779TIP3 H133944 11.194 9.593 1.709 0.4795 -0.4947 -0.4532 +40779TIP3 H233945 11.277 9.705 1.652 -0.8621 -0.0047 -1.5127 +40780TIP3 OH233946 10.046 4.085 22.825 0.4300 0.4224 -0.1333 +40780TIP3 H133947 10.137 4.062 22.804 0.2133 -0.1631 -0.4588 +40780TIP3 H233948 10.051 4.174 22.860 1.3068 -0.1109 1.1839 +40781TIP3 OH233949 2.694 7.482 20.817 0.0484 -0.1322 0.4949 +40781TIP3 H133950 2.703 7.533 20.737 -0.7558 0.9180 1.0446 +40781TIP3 H233951 2.612 7.512 20.856 -0.7089 -2.1970 0.6177 +40782TIP3 OH233952 10.963 2.575 23.261 0.3084 -0.2040 -0.5965 +40782TIP3 H133953 10.949 2.509 23.329 0.1227 1.5429 1.1462 +40782TIP3 H233954 11.038 2.626 23.293 -1.6968 2.6073 -0.0358 +40783TIP3 OH233955 2.570 7.522 22.680 -0.5019 -0.8172 0.3606 +40783TIP3 H133956 2.644 7.472 22.646 -0.1263 0.3172 -0.5498 +40783TIP3 H233957 2.492 7.479 22.643 -0.3519 -2.1637 1.5203 +40784TIP3 OH233958 4.521 6.204 20.646 -0.1330 0.5369 -0.3033 +40784TIP3 H133959 4.551 6.279 20.595 -1.7378 1.2394 -0.3015 +40784TIP3 H233960 4.498 6.138 20.581 1.3980 -0.0413 -0.3014 +40785TIP3 OH233961 2.053 0.937 23.127 0.3506 -0.2621 0.2971 +40785TIP3 H133962 2.124 0.944 23.191 1.3833 1.0761 -0.8995 +40785TIP3 H233963 1.987 1.000 23.157 0.5230 -0.1435 0.4292 +40786TIP3 OH233964 7.175 3.882 20.735 0.2725 0.2781 0.1026 +40786TIP3 H133965 7.256 3.863 20.688 0.2484 0.6442 -0.0922 +40786TIP3 H233966 7.190 3.850 20.824 1.4945 2.4041 0.7214 +40787TIP3 OH233967 3.705 8.281 22.194 -0.2238 0.5850 0.3938 +40787TIP3 H133968 3.729 8.282 22.101 -2.3159 -1.6183 -0.2675 +40787TIP3 H233969 3.670 8.368 22.211 0.4762 1.1203 -0.7975 +40788TIP3 OH233970 8.367 7.429 0.867 0.0386 -0.0877 0.3441 +40788TIP3 H133971 8.385 7.341 0.833 0.7282 0.0512 0.3312 +40788TIP3 H233972 8.321 7.473 0.796 1.5764 0.2423 -0.4792 +40789TIP3 OH233973 0.524 3.415 3.988 -0.1643 0.1457 -0.4237 +40789TIP3 H133974 0.472 3.379 3.916 0.1825 2.7768 -2.1321 +40789TIP3 H233975 0.460 3.460 4.043 -0.2205 -0.3650 -0.0721 +40790TIP3 OH233976 2.565 5.811 1.577 0.5690 0.4514 0.8722 +40790TIP3 H133977 2.549 5.842 1.666 1.1679 1.2023 0.7313 +40790TIP3 H233978 2.660 5.798 1.573 0.5153 0.1595 0.4191 +40791TIP3 OH233979 5.227 2.432 20.718 -0.3411 -0.6116 -0.4533 +40791TIP3 H133980 5.210 2.340 20.738 -0.5398 -0.4000 0.4002 +40791TIP3 H233981 5.301 2.456 20.774 -2.4232 0.6503 1.9877 +40792TIP3 OH233982 3.457 7.340 19.833 0.2589 0.2749 0.3846 +40792TIP3 H133983 3.522 7.406 19.809 1.3641 -0.5404 0.9966 +40792TIP3 H233984 3.509 7.268 19.868 -0.9930 -0.4320 0.8491 +40793TIP3 OH233985 4.020 0.696 2.118 0.3389 0.4490 0.3674 +40793TIP3 H133986 4.006 0.673 2.026 0.4378 1.4275 0.0899 +40793TIP3 H233987 4.116 0.695 2.128 0.2935 -1.8541 1.0768 +40794TIP3 OH233988 7.574 2.425 2.765 -0.7542 0.0740 0.0263 +40794TIP3 H133989 7.630 2.438 2.688 0.6360 -1.8650 0.6299 +40794TIP3 H233990 7.536 2.338 2.752 -1.0909 0.0437 1.1609 +40795TIP3 OH233991 7.959 7.907 21.387 0.4658 0.2229 -0.0801 +40795TIP3 H133992 8.019 7.851 21.337 1.2052 0.0828 0.9200 +40795TIP3 H233993 8.014 7.978 21.418 -0.2157 0.8673 -0.3337 +40796TIP3 OH233994 5.644 0.171 22.008 0.0749 0.1035 0.0397 +40796TIP3 H133995 5.654 0.182 21.913 2.4101 -3.0303 -0.2446 +40796TIP3 H233996 5.550 0.165 22.022 -0.2972 -1.2363 -2.4240 +40797TIP3 OH233997 11.444 0.993 3.426 -0.1099 0.1963 -0.1100 +40797TIP3 H133998 11.430 0.905 3.463 -2.7804 0.8361 0.6154 +40797TIP3 H233999 11.432 1.052 3.500 0.4035 1.2529 -0.8476 +40798TIP3 OH234000 2.125 3.278 2.451 0.3174 0.1277 0.6135 +40798TIP3 H134001 2.116 3.368 2.482 0.1433 0.1691 0.4483 +40798TIP3 H234002 2.193 3.240 2.506 0.6366 0.4639 0.4580 +40799TIP3 OH234003 9.604 9.744 1.810 0.0810 -0.4550 -0.5387 +40799TIP3 H134004 9.546 9.691 1.755 0.2701 -1.6748 0.4105 +40799TIP3 H234005 9.665 9.681 1.849 -0.0676 0.3633 1.0997 +40800TIP3 OH234006 5.515 7.251 22.462 -0.3529 0.1885 0.0255 +40800TIP3 H134007 5.561 7.231 22.544 1.3001 0.2748 -0.8400 +40800TIP3 H234008 5.514 7.169 22.414 1.7424 0.8363 -1.2765 +40801TIP3 OH234009 5.513 10.677 2.034 0.4194 0.4678 -0.2503 +40801TIP3 H134010 5.563 10.623 2.095 -0.7378 1.4228 1.6331 +40801TIP3 H234011 5.532 10.639 1.948 1.7488 -1.2227 0.7129 +40802TIP3 OH234012 8.541 6.455 22.458 0.6433 0.1151 -0.5149 +40802TIP3 H134013 8.633 6.458 22.429 0.5595 2.7045 -0.7519 +40802TIP3 H234014 8.500 6.531 22.415 -1.4275 -0.5340 0.2126 +40803TIP3 OH234015 10.249 10.743 0.419 -0.2589 0.4819 0.0596 +40803TIP3 H134016 10.286 10.693 0.346 1.2056 0.1759 0.9646 +40803TIP3 H234017 10.203 10.678 0.472 -0.3316 0.5019 0.0206 +40804TIP3 OH234018 7.758 6.350 20.966 0.5487 0.0029 -0.5190 +40804TIP3 H134019 7.781 6.259 20.947 -0.2463 -0.7727 1.8576 +40804TIP3 H234020 7.662 6.352 20.962 0.5414 0.6282 -0.2261 +40805TIP3 OH234021 3.960 6.207 22.399 0.2395 -0.0793 -0.2736 +40805TIP3 H134022 3.988 6.218 22.308 -0.1280 1.3116 -0.2235 +40805TIP3 H234023 4.017 6.265 22.449 1.0918 -1.5346 0.5345 +40806TIP3 OH234024 10.131 1.643 21.168 -0.3035 -0.2518 0.0703 +40806TIP3 H134025 10.138 1.647 21.073 0.0903 0.9464 0.1279 +40806TIP3 H234026 10.221 1.633 21.199 -0.2883 0.5871 0.3395 +40807TIP3 OH234027 10.572 4.521 22.794 0.5136 -0.0300 -0.3036 +40807TIP3 H134028 10.544 4.453 22.855 1.0092 1.8198 2.1346 +40807TIP3 H234029 10.542 4.490 22.708 -2.0962 -1.7890 1.0975 +40808TIP3 OH234030 11.477 9.329 2.522 -0.6674 0.0356 0.5815 +40808TIP3 H134031 11.408 9.283 2.570 0.6640 -1.8858 0.7735 +40808TIP3 H234032 11.497 9.271 2.449 1.7598 -0.2057 1.3658 +40809TIP3 OH234033 8.251 8.325 2.715 0.0593 -0.4649 -0.4954 +40809TIP3 H134034 8.263 8.349 2.807 1.8033 -0.9204 -0.5638 +40809TIP3 H234035 8.159 8.302 2.708 0.0913 -1.3866 1.3904 +40810TIP3 OH234036 7.670 1.664 2.482 -0.5332 -0.7907 0.0918 +40810TIP3 H134037 7.647 1.747 2.440 0.4421 -0.1808 0.7107 +40810TIP3 H234038 7.713 1.690 2.563 0.2809 -1.8985 0.0306 +40811TIP3 OH234039 11.208 10.022 20.681 -0.7156 -0.3559 0.3247 +40811TIP3 H134040 11.180 10.109 20.653 -0.4198 -0.7842 -1.4446 +40811TIP3 H234041 11.143 9.962 20.643 -0.5009 -0.9681 0.8895 +40812TIP3 OH234042 1.766 3.379 2.135 0.1222 -0.9253 -0.4654 +40812TIP3 H134043 1.851 3.423 2.127 0.0678 -0.8609 -0.7149 +40812TIP3 H234044 1.710 3.443 2.180 0.0046 -0.6777 -0.9492 +40813TIP3 OH234045 5.158 6.071 20.157 0.8701 0.1136 -0.9112 +40813TIP3 H134046 5.245 6.108 20.140 0.3801 1.3769 -0.7923 +40813TIP3 H234047 5.109 6.087 20.076 0.0859 1.4847 -0.2122 +40814TIP3 OH234048 3.485 5.185 1.586 -0.0925 0.5267 -0.4848 +40814TIP3 H134049 3.446 5.097 1.582 1.1879 -0.1143 0.4311 +40814TIP3 H234050 3.431 5.238 1.528 -1.1049 -0.7910 -0.7854 +40815TIP3 OH234051 10.297 10.793 22.810 0.0676 0.4059 -0.1502 +40815TIP3 H134052 10.372 10.844 22.843 -1.1100 1.8862 0.3281 +40815TIP3 H234053 10.274 10.835 22.728 -0.0866 -0.2185 -0.4312 +40816TIP3 OH234054 6.202 11.003 20.736 0.5415 0.2066 -0.3888 +40816TIP3 H134055 6.210 10.966 20.824 -0.6044 -1.5093 -0.9400 +40816TIP3 H234056 6.157 11.086 20.749 0.8308 0.2073 0.6861 +40817TIP3 OH234057 2.090 0.668 2.594 -0.0134 -0.5862 -0.3931 +40817TIP3 H134058 2.076 0.574 2.584 -2.5196 -0.5399 1.6359 +40817TIP3 H234059 2.005 0.702 2.620 1.4555 1.7921 1.7781 +40818TIP3 OH234060 1.419 4.236 20.691 -0.5146 -0.4427 -0.0015 +40818TIP3 H134061 1.458 4.285 20.763 -0.6547 0.9961 -0.8755 +40818TIP3 H234062 1.490 4.179 20.660 -0.8275 -2.0883 2.0718 +40819TIP3 OH234063 3.530 11.315 23.501 -0.2067 0.0037 0.0035 +40819TIP3 H134064 3.564 11.345 23.585 1.9185 -1.5697 -0.2335 +40819TIP3 H234065 3.456 11.258 23.525 -0.0447 0.0921 0.7559 +40820TIP3 OH234066 3.213 6.220 23.202 0.2664 -0.2629 0.0004 +40820TIP3 H134067 3.295 6.268 23.191 -0.7372 1.2145 -1.6332 +40820TIP3 H234068 3.199 6.176 23.117 -0.9014 -0.0162 0.0480 +40821TIP3 OH234069 3.358 9.636 0.217 0.8542 -0.3748 0.2798 +40821TIP3 H134070 3.366 9.655 0.310 1.5876 2.9634 -0.3321 +40821TIP3 H234071 3.266 9.615 0.204 0.1162 1.8945 1.3873 +40822TIP3 OH234072 0.359 8.236 23.000 0.1615 0.1448 0.9627 +40822TIP3 H134073 0.398 8.273 22.920 2.7479 -2.0443 1.0564 +40822TIP3 H234074 0.417 8.265 23.070 -0.9141 0.3380 1.8001 +40823TIP3 OH234075 3.735 3.450 19.347 0.4139 0.1305 0.0703 +40823TIP3 H134076 3.677 3.512 19.392 -0.5127 1.2890 -2.5394 +40823TIP3 H234077 3.749 3.489 19.261 3.8825 -0.8960 0.0380 +40824TIP3 OH234078 8.042 4.687 2.772 -0.0472 0.6176 -0.3394 +40824TIP3 H134079 8.006 4.681 2.683 -0.7023 1.6378 -0.1683 +40824TIP3 H234080 8.043 4.597 2.804 -0.7422 0.3538 -1.0257 +40825TIP3 OH234081 4.522 7.249 2.677 0.1253 0.2827 0.3250 +40825TIP3 H134082 4.452 7.270 2.615 0.7739 -0.9143 -0.8411 +40825TIP3 H234083 4.484 7.270 2.763 -1.3711 0.4249 -0.3418 +40826TIP3 OH234084 8.754 2.002 20.296 -0.3546 -0.2494 -0.0682 +40826TIP3 H134085 8.776 2.047 20.215 0.0525 -0.9458 -0.3582 +40826TIP3 H234086 8.797 1.917 20.288 -1.3194 -0.7900 0.3444 +40827TIP3 OH234087 2.879 5.877 21.584 -0.4003 0.4309 -0.4807 +40827TIP3 H134088 2.932 5.801 21.612 0.0706 0.7422 -0.5114 +40827TIP3 H234089 2.888 5.940 21.655 -0.1335 0.7741 -0.8145 +40828TIP3 OH234090 -0.012 10.325 0.472 0.1656 -0.1703 -0.5069 +40828TIP3 H134091 0.079 10.301 0.456 0.0312 -0.8891 -0.2474 +40828TIP3 H234092 -0.034 10.282 0.554 -0.1525 0.7182 -0.1163 +40829TIP3 OH234093 5.934 5.621 20.511 0.0085 -0.0753 0.1215 +40829TIP3 H134094 5.979 5.700 20.481 -0.2328 0.6954 1.6722 +40829TIP3 H234095 5.941 5.559 20.438 -1.1172 1.8768 -1.7351 +40830TIP3 OH234096 6.354 8.166 22.933 0.0847 0.0273 -0.0566 +40830TIP3 H134097 6.380 8.259 22.931 2.2528 -0.5305 -0.0388 +40830TIP3 H234098 6.288 8.159 22.865 -0.9014 1.7923 0.6473 +40831TIP3 OH234099 7.520 5.207 21.294 0.7635 0.2100 0.1482 +40831TIP3 H134100 7.457 5.255 21.240 -0.7550 1.4445 2.8087 +40831TIP3 H234101 7.523 5.119 21.255 -0.9052 0.7743 -1.4004 +40832TIP3 OH234102 10.746 2.503 2.978 -0.6515 -0.4164 -0.0108 +40832TIP3 H134103 10.791 2.531 3.058 -0.7838 3.7266 -1.1721 +40832TIP3 H234104 10.653 2.510 2.999 -0.7271 -1.6957 0.1448 +40833TIP3 OH234105 6.024 0.041 3.636 0.0671 -0.2070 0.2876 +40833TIP3 H134106 6.060 -0.042 3.667 0.4184 0.4519 1.7427 +40833TIP3 H234107 5.937 0.046 3.675 0.2764 0.3613 0.7006 +40834TIP3 OH234108 6.924 5.655 4.201 0.3119 -0.2033 -0.1202 +40834TIP3 H134109 6.868 5.587 4.164 0.4141 -0.3615 0.0115 +40834TIP3 H234110 6.904 5.733 4.151 1.1348 -0.6308 -1.1715 +40835TIP3 OH234111 1.793 1.872 3.359 0.5444 -0.1632 0.2120 +40835TIP3 H134112 1.811 1.781 3.336 -0.0117 0.2418 -2.1330 +40835TIP3 H234113 1.707 1.889 3.320 0.6658 1.3753 0.5725 +40836TIP3 OH234114 6.402 8.549 0.831 -0.1189 -0.1964 0.1236 +40836TIP3 H134115 6.322 8.595 0.806 0.1918 0.6305 0.5937 +40836TIP3 H234116 6.465 8.619 0.849 0.5892 -0.8285 0.1495 +40837TIP3 OH234117 2.465 8.640 22.224 0.9543 -0.1430 -0.2502 +40837TIP3 H134118 2.492 8.601 22.307 1.6751 0.0593 -0.3779 +40837TIP3 H234119 2.504 8.584 22.157 0.3729 -0.3075 -0.4568 +40838TIP3 OH234120 9.134 5.011 0.960 -0.0405 0.1042 -0.0134 +40838TIP3 H134121 9.167 4.921 0.953 -0.4266 0.0820 -2.4430 +40838TIP3 H234122 9.039 5.001 0.956 -0.0681 0.6458 -0.7562 +40839TIP3 OH234123 11.704 9.681 23.297 -0.4123 -0.3318 -0.3564 +40839TIP3 H134124 11.676 9.741 23.228 -0.0136 1.8992 1.3034 +40839TIP3 H234125 11.623 9.663 23.347 -0.8091 -2.3556 -1.6004 +40840TIP3 OH234126 2.466 3.621 23.115 0.1273 -0.1822 -0.5013 +40840TIP3 H134127 2.473 3.680 23.040 -0.9294 1.1968 0.4204 +40840TIP3 H234128 2.555 3.614 23.149 0.5082 -0.3253 -1.5104 +40841TIP3 OH234129 5.507 2.555 21.893 0.4675 -0.3515 -0.4683 +40841TIP3 H134130 5.451 2.605 21.833 1.7032 0.9534 -0.6209 +40841TIP3 H234131 5.477 2.580 21.980 1.2830 0.9749 -0.5391 +40842TIP3 OH234132 8.390 9.445 23.463 -0.2245 -0.2931 0.1237 +40842TIP3 H134133 8.429 9.429 23.377 -0.3992 1.3094 -0.2925 +40842TIP3 H234134 8.323 9.511 23.447 0.0599 0.3827 1.5569 +40843TIP3 OH234135 8.158 6.753 2.551 0.0048 0.3446 -0.5150 +40843TIP3 H134136 8.229 6.717 2.604 0.0779 0.0903 -0.7816 +40843TIP3 H234137 8.202 6.788 2.473 -0.1049 0.6869 -0.4241 +40844TIP3 OH234138 0.636 7.976 3.174 -0.4846 -0.2581 1.0634 +40844TIP3 H134139 0.549 7.936 3.161 -0.1314 -0.9273 0.7027 +40844TIP3 H234140 0.652 7.967 3.267 -0.1544 -1.5380 0.9067 +40845TIP3 OH234141 4.573 4.242 20.020 -0.2409 -0.1977 0.4596 +40845TIP3 H134142 4.484 4.211 20.000 -0.2287 -0.1085 0.2551 +40845TIP3 H234143 4.630 4.173 19.986 -0.2562 -0.9628 1.9006 +40846TIP3 OH234144 8.834 1.537 2.800 0.1247 -0.4972 -0.8443 +40846TIP3 H134145 8.748 1.522 2.762 0.0291 -0.4900 -0.6317 +40846TIP3 H234146 8.883 1.457 2.781 0.0053 -0.5848 -0.7841 +40847TIP3 OH234147 2.839 6.739 22.472 0.3912 0.1231 0.2748 +40847TIP3 H134148 2.873 6.829 22.475 -0.5392 0.6266 -1.9469 +40847TIP3 H234149 2.914 6.686 22.442 -0.1161 0.9199 -2.7156 +40848TIP3 OH234150 5.973 3.398 0.567 0.1650 -0.0179 0.3627 +40848TIP3 H134151 5.906 3.458 0.534 1.5696 1.6920 0.4989 +40848TIP3 H234152 6.019 3.448 0.635 2.7687 -0.4534 -0.9649 +40849TIP3 OH234153 10.067 9.552 22.968 0.6141 -0.2599 0.6964 +40849TIP3 H134154 10.039 9.636 22.930 1.4494 -0.3343 -0.1019 +40849TIP3 H234155 10.048 9.488 22.900 -1.5304 -1.0075 1.8859 +40850TIP3 OH234156 8.738 6.023 1.802 0.1885 0.5634 -0.2985 +40850TIP3 H134157 8.726 6.058 1.714 1.9886 -1.0301 -1.2516 +40850TIP3 H234158 8.832 6.025 1.816 0.1375 -1.3490 0.6302 +40851TIP3 OH234159 3.019 0.528 19.072 0.2233 0.0214 0.2981 +40851TIP3 H134160 3.014 0.624 19.067 -0.4893 0.0312 1.1126 +40851TIP3 H234161 2.945 0.503 19.126 -0.8504 -1.1692 -1.6149 +40852TIP3 OH234162 11.674 10.134 0.223 -0.0473 -0.0565 0.0037 +40852TIP3 H134163 11.596 10.188 0.235 0.6180 1.0104 -0.3374 +40852TIP3 H234164 11.736 10.166 0.289 1.0440 0.9603 -1.4488 +40853TIP3 OH234165 6.066 4.415 19.334 0.0759 0.2341 -0.3200 +40853TIP3 H134166 6.039 4.324 19.327 0.7887 -0.0469 0.4709 +40853TIP3 H234167 6.002 4.463 19.281 -0.4515 -0.6871 -0.5386 +40854TIP3 OH234168 10.906 4.618 0.717 0.1243 -0.4740 -0.1068 +40854TIP3 H134169 10.967 4.548 0.693 -0.6415 -1.7389 1.4548 +40854TIP3 H234170 10.884 4.660 0.634 2.2263 -0.6959 -0.8347 +40855TIP3 OH234171 9.046 10.974 1.352 0.1609 -0.4782 -0.0601 +40855TIP3 H134172 9.044 11.062 1.390 1.0196 -0.1106 -0.8491 +40855TIP3 H234173 8.954 10.951 1.341 -0.0907 0.9021 -1.1460 +40856TIP3 OH234174 3.627 6.564 22.727 -0.2822 -0.1007 -0.2179 +40856TIP3 H134175 3.542 6.545 22.686 -2.2631 -1.5346 3.9880 +40856TIP3 H234176 3.662 6.477 22.749 2.3518 0.4689 -1.7501 +40857TIP3 OH234177 6.763 5.407 2.510 -0.0085 -0.0771 0.0513 +40857TIP3 H134178 6.672 5.414 2.482 -0.3334 -1.0489 0.8183 +40857TIP3 H234179 6.759 5.370 2.597 1.1237 0.1026 0.1990 +40858TIP3 OH234180 1.126 3.607 20.373 -0.8199 1.0040 0.5957 +40858TIP3 H134181 1.117 3.545 20.445 -0.2814 -0.3476 -0.4586 +40858TIP3 H234182 1.053 3.668 20.384 -2.5437 -0.9726 0.5677 +40859TIP3 OH234183 9.860 6.255 0.240 0.6213 -0.1707 -0.2644 +40859TIP3 H134184 9.810 6.234 0.319 1.2501 0.9030 0.4446 +40859TIP3 H234185 9.794 6.267 0.172 0.0359 -0.6276 0.2069 +40860TIP3 OH234186 6.463 5.592 1.743 -0.5235 0.1094 -0.3008 +40860TIP3 H134187 6.472 5.502 1.709 1.9062 0.1295 0.1088 +40860TIP3 H234188 6.472 5.582 1.838 -1.9558 0.6365 -0.0924 +40861TIP3 OH234189 10.453 1.379 2.267 -0.3124 -0.0708 -0.1206 +40861TIP3 H134190 10.431 1.412 2.354 -2.3919 1.6189 -1.1925 +40861TIP3 H234191 10.501 1.450 2.226 0.7631 -0.9083 -0.3440 +40862TIP3 OH234192 3.508 5.565 3.117 0.7047 -0.5569 0.7221 +40862TIP3 H134193 3.442 5.619 3.161 0.6252 -0.5683 0.6193 +40862TIP3 H234194 3.590 5.586 3.161 0.6062 -0.6552 0.9513 +40863TIP3 OH234195 0.975 3.359 22.184 -0.0970 -0.0667 -0.5301 +40863TIP3 H134196 0.923 3.375 22.263 -0.6996 -0.3094 -0.8682 +40863TIP3 H234197 0.952 3.430 22.125 0.4704 0.2011 -0.4386 +40864TIP3 OH234198 1.869 10.773 0.233 -0.1916 -0.2584 -0.0419 +40864TIP3 H134199 1.932 10.777 0.305 -0.0920 0.7921 -0.1678 +40864TIP3 H234200 1.921 10.746 0.157 -0.2345 -1.0482 0.1964 +40865TIP3 OH234201 2.625 9.632 22.299 0.1420 -0.1398 0.4571 +40865TIP3 H134202 2.630 9.629 22.395 -0.2449 0.4419 0.5048 +40865TIP3 H234203 2.550 9.690 22.282 0.5047 0.1352 -0.2000 +40866TIP3 OH234204 11.171 10.160 20.000 0.6880 0.5216 0.4420 +40866TIP3 H134205 11.230 10.166 19.926 3.4736 1.4212 2.5832 +40866TIP3 H234206 11.144 10.068 20.001 0.4438 0.5092 -1.6825 +40867TIP3 OH234207 4.383 0.982 23.198 -0.0718 0.2187 0.0235 +40867TIP3 H134208 4.464 1.018 23.163 -0.5537 0.4933 -0.8402 +40867TIP3 H234209 4.396 0.979 23.293 0.1476 2.2616 0.0909 +40868TIP3 OH234210 6.153 11.527 21.838 -0.0397 0.5960 -0.2169 +40868TIP3 H134211 6.220 11.537 21.905 1.1314 0.4226 -1.3215 +40868TIP3 H234212 6.070 11.545 21.883 0.3530 -2.4462 1.9841 +40869TIP3 OH234213 7.182 0.317 2.167 -0.2769 -0.2436 0.2395 +40869TIP3 H134214 7.176 0.266 2.247 2.3504 1.1477 1.4537 +40869TIP3 H234215 7.110 0.380 2.174 -0.2902 -0.3549 1.3423 +40870TIP3 OH234216 11.363 6.338 22.375 0.0670 0.4045 0.0457 +40870TIP3 H134217 11.450 6.307 22.349 -0.1403 0.4596 -0.7175 +40870TIP3 H234218 11.302 6.278 22.333 -0.2594 -0.0414 1.1186 +40871TIP3 OH234219 3.780 10.551 0.814 -0.0066 0.2132 0.0498 +40871TIP3 H134220 3.853 10.609 0.834 -0.3918 0.4579 0.7894 +40871TIP3 H234221 3.732 10.597 0.745 -0.0589 0.5746 0.3182 +40872TIP3 OH234222 10.975 6.064 2.985 0.5023 0.3825 -0.6172 +40872TIP3 H134223 10.976 5.990 2.925 -0.4403 0.0287 -0.2139 +40872TIP3 H234224 10.921 6.130 2.941 0.7655 0.5687 -0.6664 +40873TIP3 OH234225 9.911 9.530 22.168 -0.1360 -0.1672 -0.0421 +40873TIP3 H134226 9.884 9.597 22.105 2.6771 0.8829 -0.2614 +40873TIP3 H234227 9.986 9.487 22.127 -0.5431 -2.0193 1.0409 +40874TIP3 OH234228 10.056 6.585 22.173 0.0061 0.1105 -0.2985 +40874TIP3 H134229 10.075 6.651 22.105 3.2213 -0.5181 -0.1645 +40874TIP3 H234230 10.067 6.632 22.255 1.4737 -0.2967 -0.2191 +40875TIP3 OH234231 4.129 6.430 22.816 0.3051 0.4912 0.0823 +40875TIP3 H134232 4.205 6.459 22.866 -0.7548 -0.8383 2.6230 +40875TIP3 H234233 4.115 6.340 22.844 -2.2318 0.7187 -0.2665 +40876TIP3 OH234234 8.910 6.586 1.485 0.0743 0.3674 0.3367 +40876TIP3 H134235 8.910 6.662 1.427 -0.1411 0.4743 0.4745 +40876TIP3 H234236 8.996 6.587 1.526 0.1126 0.4721 0.2544 +40877TIP3 OH234237 1.713 4.777 20.469 0.0029 0.4791 0.4942 +40877TIP3 H134238 1.801 4.813 20.456 -0.6855 1.9294 -0.4259 +40877TIP3 H234239 1.685 4.814 20.553 0.0406 0.5468 0.4770 +40878TIP3 OH234240 8.571 7.909 1.527 0.1285 -0.1616 -0.4128 +40878TIP3 H134241 8.578 7.939 1.617 -0.4270 1.2128 -0.7982 +40878TIP3 H234242 8.660 7.916 1.492 -0.2391 2.8289 -0.9864 +40879TIP3 OH234243 6.774 6.721 3.230 -0.0293 -0.4916 -0.4900 +40879TIP3 H134244 6.791 6.782 3.303 -0.3770 -1.3269 0.3093 +40879TIP3 H234245 6.855 6.671 3.223 -0.6008 -1.6017 0.5101 +40880TIP3 OH234246 7.189 4.759 22.188 0.1890 -0.4149 -0.2321 +40880TIP3 H134247 7.148 4.677 22.161 0.1309 0.3637 -2.7275 +40880TIP3 H234248 7.268 4.765 22.135 0.8663 0.5628 0.8394 +40881TIP3 OH234249 2.182 11.267 21.524 -0.2837 0.8524 -0.2527 +40881TIP3 H134250 2.116 11.205 21.494 1.8242 -2.4027 1.2632 +40881TIP3 H234251 2.153 11.291 21.613 1.7054 -2.8765 1.6474 +40882TIP3 OH234252 4.901 6.037 2.673 0.3994 -0.0228 -0.5698 +40882TIP3 H134253 4.926 6.064 2.761 0.9101 -1.8027 -0.1184 +40882TIP3 H234254 4.856 6.113 2.636 -1.2935 0.2430 1.8053 +40883TIP3 OH234255 1.068 0.536 23.527 0.4657 0.7713 -0.0363 +40883TIP3 H134256 1.043 0.600 23.594 1.3450 -0.4375 1.5142 +40883TIP3 H234257 1.164 0.542 23.524 0.5128 -0.0809 -0.2799 +40884TIP3 OH234258 5.422 6.212 3.533 0.2889 -0.1666 -0.1274 +40884TIP3 H134259 5.504 6.261 3.531 0.8364 -1.0544 0.0755 +40884TIP3 H234260 5.357 6.274 3.566 0.7730 0.6938 -0.7584 +40885TIP3 OH234261 9.415 5.225 3.104 -0.3902 0.1941 -0.1628 +40885TIP3 H134262 9.404 5.130 3.095 2.5823 -0.1091 -1.7452 +40885TIP3 H234263 9.411 5.258 3.014 -3.0388 1.8927 0.4772 +40886TIP3 OH234264 2.146 10.528 19.382 0.2350 -0.0585 0.3939 +40886TIP3 H134265 2.128 10.622 19.385 1.0507 0.1724 -1.1037 +40886TIP3 H234266 2.080 10.489 19.440 -0.8932 1.3228 0.0810 +40887TIP3 OH234267 9.646 1.394 19.988 0.1267 -0.0469 0.3479 +40887TIP3 H134268 9.608 1.481 19.991 1.4647 0.5704 0.4105 +40887TIP3 H234269 9.618 1.357 19.905 1.2915 1.3157 -0.6927 +40888TIP3 OH234270 4.389 0.630 23.556 -0.1973 -0.0360 0.2450 +40888TIP3 H134271 4.325 0.566 23.526 1.6098 -1.6635 -0.3542 +40888TIP3 H234272 4.472 0.581 23.560 0.3496 0.8579 4.8615 +40889TIP3 OH234273 5.363 4.334 20.366 0.2826 -0.4578 -0.1082 +40889TIP3 H134274 5.350 4.425 20.393 -0.8584 -0.0419 -1.9138 +40889TIP3 H234275 5.375 4.338 20.271 0.8005 -2.1542 -0.1545 +40890TIP3 OH234276 3.027 10.386 3.199 -0.4869 0.2121 0.3654 +40890TIP3 H134277 3.116 10.413 3.178 -0.2654 0.1177 1.1695 +40890TIP3 H234278 2.994 10.453 3.259 -0.9399 0.2132 0.1233 +40891TIP3 OH234279 1.596 2.360 1.571 -0.3008 -0.2754 -0.0523 +40891TIP3 H134280 1.524 2.371 1.633 -0.6848 -0.0786 -0.5270 +40891TIP3 H234281 1.553 2.351 1.486 0.2181 -0.5820 -0.2860 +40892TIP3 OH234282 7.128 7.502 0.315 -0.2528 0.4419 -0.0954 +40892TIP3 H134283 7.105 7.510 0.408 0.3540 -1.6947 0.2973 +40892TIP3 H234284 7.046 7.522 0.269 -0.4774 1.8702 0.8537 +40893TIP3 OH234285 9.603 9.205 20.853 0.2573 -0.4162 0.9783 +40893TIP3 H134286 9.652 9.219 20.933 1.7401 2.0190 -0.2227 +40893TIP3 H234287 9.527 9.263 20.861 1.0976 0.8608 0.1592 +40894TIP3 OH234288 8.703 10.695 2.982 -0.1914 0.2777 0.5428 +40894TIP3 H134289 8.737 10.771 3.030 0.6846 -0.0026 0.3806 +40894TIP3 H234290 8.711 10.623 3.044 1.6322 -0.2327 -0.2434 +40895TIP3 OH234291 2.433 11.004 0.713 -0.4415 -0.0493 -0.0634 +40895TIP3 H134292 2.498 11.016 0.782 0.3625 -1.7718 -0.4819 +40895TIP3 H234293 2.405 10.913 0.720 -2.5902 0.5302 -0.1315 +40896TIP3 OH234294 3.634 10.708 0.656 0.0320 0.2027 -0.0002 +40896TIP3 H134295 3.622 10.801 0.674 2.2006 0.3985 0.6264 +40896TIP3 H234296 3.630 10.702 0.560 -0.0566 0.9372 -0.0500 +40897TIP3 OH234297 1.440 0.027 21.415 -0.6649 0.8003 -0.2842 +40897TIP3 H134298 1.364 0.068 21.373 -1.0125 -1.7263 -2.3151 +40897TIP3 H234299 1.494 -0.003 21.343 1.3799 0.8741 1.1364 +40898TIP3 OH234300 10.865 0.948 20.723 -0.1222 -0.3675 -0.0962 +40898TIP3 H134301 10.891 1.035 20.753 0.4774 -0.1164 -1.2818 +40898TIP3 H234302 10.826 0.907 20.800 -0.6167 1.0178 0.4287 +40899TIP3 OH234303 3.757 4.147 18.950 -0.1180 0.0772 0.6536 +40899TIP3 H134304 3.811 4.146 18.871 -0.3032 0.4930 0.5212 +40899TIP3 H234305 3.689 4.212 18.932 0.4827 0.9954 1.5933 +40900TIP3 OH234306 0.641 6.537 1.398 -0.4643 -0.1182 -0.0510 +40900TIP3 H134307 0.560 6.553 1.446 -0.0646 0.8961 0.3375 +40900TIP3 H234308 0.615 6.528 1.307 -0.8748 1.9950 -0.1909 +40901TIP3 OH234309 8.731 5.668 22.584 0.6464 0.7880 -0.4789 +40901TIP3 H134310 8.725 5.756 22.623 0.7603 0.4199 0.3894 +40901TIP3 H234311 8.744 5.610 22.659 1.4157 0.1132 -1.1321 +40902TIP3 OH234312 0.729 1.955 4.455 -0.3634 0.0898 -0.4364 +40902TIP3 H134313 0.653 1.901 4.477 -0.1923 0.4642 1.2424 +40902TIP3 H234314 0.706 1.996 4.372 -1.1968 -1.2426 -0.9085 +40903TIP3 OH234315 1.033 5.909 22.853 0.6054 0.1433 0.1272 +40903TIP3 H134316 1.128 5.922 22.855 0.6444 -0.0942 -0.0755 +40903TIP3 H234317 1.002 5.942 22.938 0.8143 0.6183 0.0233 +40904TIP3 OH234318 2.980 5.935 21.279 -0.0531 0.1532 0.2824 +40904TIP3 H134319 2.904 5.989 21.257 0.2033 1.1163 1.6339 +40904TIP3 H234320 2.985 5.939 21.375 1.1074 -0.7184 0.2766 +40905TIP3 OH234321 10.874 8.095 0.215 0.0907 0.4750 -0.2093 +40905TIP3 H134322 10.850 8.024 0.155 0.8191 -3.3128 3.4796 +40905TIP3 H234323 10.967 8.112 0.196 -0.0494 0.3560 -1.0349 +40906TIP3 OH234324 6.404 9.505 0.624 0.5538 -0.3495 -0.1079 +40906TIP3 H134325 6.436 9.591 0.597 -0.9852 0.9244 1.9147 +40906TIP3 H234326 6.476 9.467 0.674 0.9962 0.0399 -0.4445 +40907TIP3 OH234327 6.260 7.416 21.250 0.6522 -0.3510 0.2542 +40907TIP3 H134328 6.276 7.446 21.339 0.8119 1.3448 -0.3134 +40907TIP3 H234329 6.241 7.495 21.200 1.6017 -1.1170 -1.4435 +40908TIP3 OH234330 0.675 5.888 21.542 -0.2707 0.5815 0.3551 +40908TIP3 H134331 0.667 5.972 21.497 -0.1369 1.8608 2.5919 +40908TIP3 H234332 0.748 5.844 21.498 -0.0143 1.8266 -0.5254 +40909TIP3 OH234333 4.687 1.149 3.709 -0.4404 0.3383 -0.1327 +40909TIP3 H134334 4.664 1.205 3.783 -0.7166 -0.3323 0.3044 +40909TIP3 H234335 4.776 1.176 3.685 -0.3854 0.6273 0.3829 +40910TIP3 OH234336 0.821 6.770 22.480 -0.3527 -0.2598 0.3134 +40910TIP3 H134337 0.914 6.750 22.469 -0.6069 -0.6519 -1.4054 +40910TIP3 H234338 0.819 6.865 22.490 0.2310 -0.2476 0.3986 +40911TIP3 OH234339 8.955 7.403 1.047 0.8494 -0.0031 0.9043 +40911TIP3 H134340 8.952 7.446 0.962 2.9736 0.2441 0.8959 +40911TIP3 H234341 8.884 7.340 1.045 1.3823 -0.6211 -1.4048 +40912TIP3 OH234342 8.951 7.432 21.056 0.1522 -0.7259 0.0233 +40912TIP3 H134343 8.907 7.433 21.141 2.5012 1.9514 1.3707 +40912TIP3 H234344 9.011 7.357 21.060 0.8519 -0.1320 1.1423 +40913TIP3 OH234345 6.825 9.577 21.050 0.0023 0.3499 0.1665 +40913TIP3 H134346 6.775 9.496 21.045 -0.2883 0.4848 0.8635 +40913TIP3 H234347 6.838 9.592 21.143 0.9803 0.5392 0.0102 +40914TIP3 OH234348 8.227 5.307 5.430 0.6911 -0.2324 0.2256 +40914TIP3 H134349 8.223 5.286 5.337 -0.5201 0.2031 0.1640 +40914TIP3 H234350 8.293 5.246 5.465 0.4168 -1.1049 -0.7217 +40915TIP3 OH234351 9.197 3.608 22.208 0.1793 -0.1365 -0.3253 +40915TIP3 H134352 9.200 3.698 22.240 0.1585 -0.4919 0.7046 +40915TIP3 H234353 9.113 3.575 22.239 -0.2097 -0.2477 -1.4554 +40916TIP3 OH234354 7.278 11.619 2.302 0.9165 0.0120 -0.1624 +40916TIP3 H134355 7.309 11.531 2.321 0.8851 -0.3742 -1.8032 +40916TIP3 H234356 7.329 11.648 2.227 0.8278 1.3469 0.2613 +40917TIP3 OH234357 7.249 9.223 23.003 0.1549 0.0651 -0.5787 +40917TIP3 H134358 7.266 9.243 23.095 -0.3400 -2.2774 0.0898 +40917TIP3 H234359 7.269 9.304 22.957 -0.1951 1.5128 1.6497 +40918TIP3 OH234360 7.632 5.731 1.631 0.2365 0.5036 -0.2274 +40918TIP3 H134361 7.723 5.700 1.633 0.6620 1.6146 -1.3842 +40918TIP3 H234362 7.601 5.720 1.721 1.1224 -1.0111 -0.0765 +40919TIP3 OH234363 9.815 7.742 3.507 0.0997 -0.0236 -0.3033 +40919TIP3 H134364 9.783 7.747 3.417 0.6407 1.4003 -0.4397 +40919TIP3 H234365 9.877 7.668 3.506 -1.3203 -1.2661 -0.6012 +40920TIP3 OH234366 2.720 5.530 0.372 0.1960 -0.2678 0.6562 +40920TIP3 H134367 2.794 5.581 0.404 0.2289 0.1437 -0.0587 +40920TIP3 H234368 2.650 5.546 0.436 0.8557 -1.0562 1.6143 +40921TIP3 OH234369 6.666 11.533 1.403 -0.2154 0.1792 0.2839 +40921TIP3 H134370 6.615 11.453 1.386 -0.4075 0.2978 0.2962 +40921TIP3 H234371 6.608 11.604 1.376 0.7529 0.2519 -1.7095 +40922TIP3 OH234372 10.529 7.132 19.537 -0.6266 0.0530 0.5813 +40922TIP3 H134373 10.565 7.210 19.580 0.3245 -0.8358 1.4564 +40922TIP3 H234374 10.576 7.128 19.453 -1.5090 1.0368 0.0127 +40923TIP3 OH234375 10.860 11.183 3.279 -0.3116 -0.1176 0.1208 +40923TIP3 H134376 10.918 11.227 3.342 -2.2809 0.3002 1.7315 +40923TIP3 H234377 10.920 11.146 3.214 1.7997 -0.1970 1.9771 +40924TIP3 OH234378 0.270 5.034 2.780 0.4044 0.0828 -0.3885 +40924TIP3 H134379 0.358 5.031 2.741 1.0725 -1.1325 1.0966 +40924TIP3 H234380 0.218 4.973 2.727 0.9034 -0.4450 -0.2778 +40925TIP3 OH234381 2.305 6.272 2.161 -0.0320 -0.0696 0.0234 +40925TIP3 H134382 2.327 6.205 2.225 1.3958 -0.0998 -0.4562 +40925TIP3 H234383 2.320 6.231 2.076 -2.8717 -0.3591 -0.4209 +40926TIP3 OH234384 10.109 5.287 22.383 0.4201 -0.3279 -0.2894 +40926TIP3 H134385 10.198 5.253 22.371 0.8070 0.6763 -0.3211 +40926TIP3 H234386 10.082 5.316 22.296 0.1579 -0.3788 -0.2260 +40927TIP3 OH234387 0.160 8.471 3.478 -0.0940 0.0244 -0.0397 +40927TIP3 H134388 0.126 8.454 3.567 1.3392 0.7571 0.6815 +40927TIP3 H234389 0.202 8.557 3.485 -1.4448 0.8948 -1.8974 +40928TIP3 OH234390 7.394 10.612 3.451 -0.8395 -0.4208 -0.4137 +40928TIP3 H134391 7.374 10.671 3.378 -0.0435 -2.0440 -2.0134 +40928TIP3 H234392 7.378 10.525 3.415 0.8155 -1.3304 0.9468 +40929TIP3 OH234393 4.294 3.125 21.717 -0.9116 0.2607 0.2329 +40929TIP3 H134394 4.203 3.104 21.736 -1.4169 1.4000 -0.7715 +40929TIP3 H234395 4.314 3.200 21.774 -0.9980 0.7650 -0.3806 +40930TIP3 OH234396 10.943 3.430 21.592 -0.2516 -0.0829 0.0543 +40930TIP3 H134397 11.017 3.474 21.550 -0.7359 -0.4179 -1.2079 +40930TIP3 H234398 10.982 3.356 21.638 0.3491 0.5802 0.6373 +40931TIP3 OH234399 11.571 11.658 21.963 -0.7261 -0.2070 1.1516 +40931TIP3 H134400 11.495 11.663 21.906 -1.1110 1.0601 1.7633 +40931TIP3 H234401 11.549 11.590 22.026 -1.1093 -0.2419 0.9846 +40932TIP3 OH234402 3.268 0.599 1.856 0.0298 -0.2183 -0.0038 +40932TIP3 H134403 3.185 0.584 1.811 -0.9971 0.3361 1.5923 +40932TIP3 H234404 3.335 0.591 1.788 -1.2684 -1.3195 -1.2132 +40933TIP3 OH234405 5.402 3.204 20.790 -0.6692 -0.6661 0.7829 +40933TIP3 H134406 5.433 3.270 20.728 0.1458 0.4451 2.3091 +40933TIP3 H234407 5.307 3.217 20.793 -0.5386 0.3772 0.9510 +40934TIP3 OH234408 3.317 7.298 1.904 0.2791 0.1361 0.3836 +40934TIP3 H134409 3.314 7.297 1.808 -3.6997 -0.1937 0.3743 +40934TIP3 H234410 3.236 7.256 1.931 0.9617 0.8160 3.9504 +40935TIP3 OH234411 0.161 6.899 3.019 -0.1540 -0.0889 0.6913 +40935TIP3 H134412 0.161 6.812 2.980 1.9664 0.4033 -0.6021 +40935TIP3 H234413 0.148 6.959 2.945 -0.8790 0.7385 1.4594 +40936TIP3 OH234414 10.186 9.167 0.060 0.3355 -0.3997 0.0360 +40936TIP3 H134415 10.109 9.130 0.102 0.3525 -0.8275 -0.3107 +40936TIP3 H234416 10.153 9.212 -0.018 0.4191 -0.4459 -0.0265 +40937TIP3 OH234417 9.567 0.932 3.159 -0.0785 0.0231 0.7138 +40937TIP3 H134418 9.631 1.002 3.175 2.0182 -1.5435 -0.3537 +40937TIP3 H234419 9.523 0.958 3.077 2.0820 -0.7400 -0.7914 +40938TIP3 OH234420 1.394 6.666 22.103 -0.0521 -0.1475 -0.2209 +40938TIP3 H134421 1.401 6.740 22.043 -0.1605 -1.0614 -1.4125 +40938TIP3 H234422 1.420 6.590 22.050 0.2595 -0.9353 1.0190 +40939TIP3 OH234423 5.988 0.859 9.015 0.1058 -0.0895 -0.1464 +40939TIP3 H134424 6.047 0.858 8.939 0.9750 0.0015 0.5110 +40939TIP3 H234425 5.911 0.809 8.986 0.6051 -0.4239 -0.9415 +40940TIP3 OH234426 6.444 1.093 21.714 -0.6905 -0.5468 -0.3628 +40940TIP3 H134427 6.510 1.121 21.652 -0.7119 -0.6663 -0.4397 +40940TIP3 H234428 6.480 1.013 21.752 0.3219 0.6572 1.3669 +40941TIP3 OH234429 6.325 3.001 1.651 0.2685 -0.3601 1.5002 +40941TIP3 H134430 6.352 3.058 1.578 0.4984 -1.8687 0.3546 +40941TIP3 H234431 6.330 3.057 1.728 3.1144 0.4549 0.8330 +40942TIP3 OH234432 3.073 10.304 20.940 0.4020 -0.1597 -0.3475 +40942TIP3 H134433 3.087 10.249 21.018 -1.0989 -1.7517 -1.1386 +40942TIP3 H234434 2.990 10.348 20.957 0.5780 0.2837 -0.6239 +40943TIP3 OH234435 7.574 4.150 0.381 0.1181 0.5073 1.1511 +40943TIP3 H134436 7.478 4.151 0.382 0.0782 -0.9710 1.0244 +40943TIP3 H234437 7.597 4.148 0.288 0.1229 -3.1213 1.1209 +40944TIP3 OH234438 4.926 2.163 22.558 -0.0134 -0.0056 0.0311 +40944TIP3 H134439 4.859 2.202 22.501 1.2374 -1.6210 -2.7609 +40944TIP3 H234440 5.009 2.195 22.523 0.8176 0.7848 2.4992 +40945TIP3 OH234441 1.005 4.940 20.848 -0.2144 -0.2015 -0.7982 +40945TIP3 H134442 0.981 4.849 20.831 -1.4806 0.2140 -1.4375 +40945TIP3 H234443 0.995 4.983 20.763 -3.0040 1.1870 0.1064 +40946TIP3 OH234444 6.563 5.895 23.162 -0.3513 -0.0479 -0.1701 +40946TIP3 H134445 6.616 5.837 23.106 -1.1848 -0.8063 -0.2046 +40946TIP3 H234446 6.473 5.871 23.142 -0.6912 0.5558 0.5895 +40947TIP3 OH234447 8.606 10.861 22.106 -0.6321 0.0747 0.5216 +40947TIP3 H134448 8.640 10.808 22.178 2.3443 -1.1285 -1.5782 +40947TIP3 H234449 8.616 10.951 22.136 3.0606 -0.2662 0.8060 +40948TIP3 OH234450 3.939 10.014 23.015 -0.6269 0.0150 0.1755 +40948TIP3 H134451 3.953 9.919 23.015 0.2720 0.1082 -1.1158 +40948TIP3 H234452 3.859 10.027 23.065 -1.1005 -1.4856 -0.1396 +40949TIP3 OH234453 9.654 1.635 0.494 0.0955 -0.1068 -0.2001 +40949TIP3 H134454 9.659 1.700 0.423 3.0491 0.1020 0.0898 +40949TIP3 H234455 9.620 1.556 0.452 -0.5321 0.6870 -1.2576 +40950TIP3 OH234456 7.008 3.260 21.772 0.3201 -0.1841 -0.6584 +40950TIP3 H134457 6.928 3.207 21.773 0.1949 0.0044 0.5492 +40950TIP3 H234458 6.993 3.323 21.701 -0.2789 -0.6204 -0.9370 +40951TIP3 OH234459 4.682 6.949 3.882 -0.0451 0.3854 0.4463 +40951TIP3 H134460 4.586 6.944 3.877 0.0091 -3.3523 0.5157 +40951TIP3 H234461 4.709 6.980 3.796 -1.2830 -0.5595 -0.3185 +40952TIP3 OH234462 3.053 2.231 2.066 -0.5643 -0.1697 0.1030 +40952TIP3 H134463 2.962 2.200 2.066 -0.8073 0.5050 0.6223 +40952TIP3 H234464 3.047 2.323 2.039 0.0156 -0.2446 -0.2936 +40953TIP3 OH234465 2.162 9.322 20.534 0.3069 0.1636 0.2795 +40953TIP3 H134466 2.170 9.327 20.629 -1.5379 -1.0562 0.5457 +40953TIP3 H234467 2.068 9.309 20.518 0.7126 -0.7930 -1.6463 +40954TIP3 OH234468 4.887 9.965 3.759 -0.2247 -0.4095 0.5556 +40954TIP3 H134469 4.803 9.933 3.727 0.0351 -0.8753 0.3475 +40954TIP3 H234470 4.864 10.041 3.813 -0.6437 0.5847 -0.9491 +40955TIP3 OH234471 8.822 3.257 23.350 -0.3272 0.5354 0.1720 +40955TIP3 H134472 8.774 3.309 23.286 -1.0716 -0.9016 -0.4893 +40955TIP3 H234473 8.755 3.233 23.415 0.5956 2.8028 2.1362 +40956TIP3 OH234474 3.880 8.040 23.464 0.3409 -0.0425 0.7728 +40956TIP3 H134475 3.870 7.955 23.507 -0.8831 0.0270 0.6735 +40956TIP3 H234476 3.804 8.047 23.406 0.1163 1.3405 1.1801 +40957TIP3 OH234477 3.581 3.855 20.909 -0.2893 -0.0544 0.1615 +40957TIP3 H134478 3.519 3.860 20.836 -1.0974 -0.2214 0.8190 +40957TIP3 H234479 3.638 3.782 20.887 0.1325 0.5362 -0.7868 +40958TIP3 OH234480 1.130 3.616 0.112 0.7538 -0.1314 -0.3399 +40958TIP3 H134481 1.058 3.576 0.064 1.2440 -1.1441 -0.2581 +40958TIP3 H234482 1.090 3.649 0.192 0.0906 0.8110 -1.0376 +40959TIP3 OH234483 0.186 5.453 2.106 -0.2416 0.2867 -0.2050 +40959TIP3 H134484 0.104 5.459 2.154 -1.0543 -1.4274 -1.2709 +40959TIP3 H234485 0.191 5.536 2.057 -1.5081 0.2912 -0.3671 +40960TIP3 OH234486 4.123 4.800 21.383 -0.1502 -0.6507 -0.2438 +40960TIP3 H134487 4.058 4.761 21.325 0.3979 -1.5853 -0.2492 +40960TIP3 H234488 4.163 4.870 21.331 -1.2653 0.0544 -0.1740 +40961TIP3 OH234489 5.841 8.897 22.673 0.9316 0.0565 0.7797 +40961TIP3 H134490 5.902 8.964 22.643 3.1636 -1.8126 0.7734 +40961TIP3 H234491 5.815 8.851 22.594 -0.4427 0.7481 0.8014 +40962TIP3 OH234492 11.547 3.515 1.959 0.1881 0.0355 0.8731 +40962TIP3 H134493 11.533 3.421 1.962 -0.6471 -0.1165 -2.7181 +40962TIP3 H234494 11.473 3.549 1.908 -0.1433 2.8468 2.9732 +40963TIP3 OH234495 0.762 8.352 1.123 -0.4439 0.6393 0.7312 +40963TIP3 H134496 0.781 8.367 1.216 -2.2285 0.2483 1.1864 +40963TIP3 H234497 0.696 8.417 1.101 1.3765 2.0828 -0.8578 +40964TIP3 OH234498 9.050 10.051 3.029 0.6902 -0.1207 0.4931 +40964TIP3 H134499 9.116 9.994 3.068 1.3841 2.0635 2.7324 +40964TIP3 H234500 9.020 10.106 3.101 -1.2818 1.1193 -1.1688 +40965TIP3 OH234501 7.494 2.547 0.967 -0.4085 -0.4490 0.0908 +40965TIP3 H134502 7.586 2.534 0.989 -0.3787 0.2463 0.4355 +40965TIP3 H234503 7.451 2.465 0.990 0.2504 -1.0652 -0.8342 +40966TIP3 OH234504 9.515 11.536 22.718 0.0624 0.6031 0.3093 +40966TIP3 H134505 9.530 11.621 22.759 0.3178 2.0529 -2.5445 +40966TIP3 H234506 9.601 11.496 22.714 0.2951 1.1321 -0.1604 +40967TIP3 OH234507 10.498 3.769 0.429 -0.0786 0.0403 0.5355 +40967TIP3 H134508 10.539 3.686 0.403 0.5055 0.8400 -1.3155 +40967TIP3 H234509 10.507 3.771 0.524 2.5407 -0.7104 0.3922 +40968TIP3 OH234510 3.183 11.110 20.444 -0.3719 0.1399 0.0221 +40968TIP3 H134511 3.275 11.098 20.422 -0.0861 1.4142 0.4348 +40968TIP3 H234512 3.135 11.060 20.378 0.6067 -0.5043 -0.2139 +40969TIP3 OH234513 7.147 0.640 2.623 0.2289 0.5213 -0.0379 +40969TIP3 H134514 7.241 0.639 2.605 0.0037 0.2672 -1.2871 +40969TIP3 H234515 7.141 0.618 2.716 1.3574 -0.5142 -0.1698 +40970TIP3 OH234516 11.360 3.100 21.236 -0.7844 0.4526 -0.3875 +40970TIP3 H134517 11.323 3.093 21.324 0.6459 1.2254 0.3068 +40970TIP3 H234518 11.299 3.157 21.189 -0.4290 1.8484 0.7772 +40971TIP3 OH234519 8.922 8.738 2.160 0.1153 0.7032 -0.2167 +40971TIP3 H134520 8.934 8.725 2.254 -2.6377 2.5350 0.5187 +40971TIP3 H234521 8.827 8.746 2.149 0.2397 -0.8546 -3.4103 +40972TIP3 OH234522 10.057 9.820 0.894 0.1437 -0.3245 0.5365 +40972TIP3 H134523 10.069 9.915 0.902 -1.6936 -0.0058 -0.1709 +40972TIP3 H234524 9.963 9.807 0.897 0.2579 -1.9449 -1.3248 +40973TIP3 OH234525 10.099 4.372 22.862 0.0998 -0.3068 -0.0184 +40973TIP3 H134526 10.173 4.382 22.921 0.9660 0.1346 -1.1375 +40973TIP3 H234527 10.073 4.461 22.839 -1.8352 -0.3864 1.5760 +40974TIP3 OH234528 8.096 11.173 0.044 0.0874 0.2484 -0.2815 +40974TIP3 H134529 8.160 11.214 -0.014 -1.0091 -0.6960 -2.2505 +40974TIP3 H234530 8.101 11.225 0.125 -0.2721 3.4281 -2.1187 +40975TIP3 OH234531 11.313 7.536 20.642 -0.4187 -0.3319 0.5012 +40975TIP3 H134532 11.248 7.551 20.573 1.0448 -0.3284 -0.9581 +40975TIP3 H234533 11.368 7.614 20.640 0.4693 -0.9383 0.7197 +40976TIP3 OH234534 5.386 10.165 21.423 0.7663 0.3028 0.1657 +40976TIP3 H134535 5.404 10.102 21.492 0.1612 0.4623 0.4795 +40976TIP3 H234536 5.337 10.235 21.466 0.5298 0.4864 -0.3817 +40977TIP3 OH234537 0.807 4.795 23.454 -0.3558 0.6100 -0.1001 +40977TIP3 H134538 0.796 4.882 23.416 -3.3119 0.4413 0.1322 +40977TIP3 H234539 0.850 4.744 23.386 1.0238 2.1135 -0.4095 +40978TIP3 OH234540 6.765 9.882 1.933 0.4962 0.6923 -0.4613 +40978TIP3 H134541 6.751 9.974 1.913 -1.0714 0.4233 -0.7368 +40978TIP3 H234542 6.677 9.845 1.938 1.0957 -0.7698 -0.2577 +40979TIP3 OH234543 9.907 4.248 20.488 0.4681 -0.2839 -0.2142 +40979TIP3 H134544 9.906 4.194 20.409 0.9760 0.4685 -0.7566 +40979TIP3 H234545 9.861 4.197 20.554 -1.0402 -0.4276 -1.3406 +40980TIP3 OH234546 7.711 6.281 4.873 -0.5766 -0.2268 -0.1954 +40980TIP3 H134547 7.661 6.302 4.795 -0.3768 -0.0518 -0.2780 +40980TIP3 H234548 7.731 6.366 4.912 0.3825 -0.2412 -0.6201 +40981TIP3 OH234549 1.578 4.715 23.386 -0.6667 -0.0798 0.5063 +40981TIP3 H134550 1.556 4.657 23.458 -0.5067 0.1652 0.7587 +40981TIP3 H234551 1.505 4.708 23.325 -1.1792 0.3021 1.0657 +40982TIP3 OH234552 4.171 8.123 1.215 0.2864 -0.3369 -0.1517 +40982TIP3 H134553 4.188 8.147 1.124 0.9766 -1.3066 -0.3006 +40982TIP3 H234554 4.151 8.029 1.212 -0.1251 -0.2852 0.6468 +40983TIP3 OH234555 7.275 8.479 1.052 0.5200 0.4356 0.3591 +40983TIP3 H134556 7.258 8.399 1.102 1.3952 0.9620 1.5500 +40983TIP3 H234557 7.280 8.450 0.961 -2.1865 -0.3997 0.3722 +40984TIP3 OH234558 8.763 1.593 20.696 0.9129 0.5386 0.4757 +40984TIP3 H134559 8.687 1.559 20.743 1.2848 1.1458 1.5739 +40984TIP3 H234560 8.801 1.517 20.653 1.1179 -0.2610 1.9970 +40985TIP3 OH234561 8.245 9.974 23.472 0.2450 -0.0708 -0.3372 +40985TIP3 H134562 8.284 9.925 23.400 -0.4489 -0.4251 -0.4805 +40985TIP3 H234563 8.183 10.033 23.430 0.5967 0.4748 -0.1119 +40986TIP3 OH234564 8.959 3.438 1.850 -0.3843 0.8757 0.1034 +40986TIP3 H134565 8.944 3.369 1.785 -0.7844 2.7897 -1.9379 +40986TIP3 H234566 8.875 3.447 1.895 -0.7458 0.9776 -0.5861 +40987TIP3 OH234567 5.064 6.144 19.929 0.4184 0.6098 -0.2919 +40987TIP3 H134568 5.024 6.231 19.928 -0.7557 0.0849 -0.1146 +40987TIP3 H234569 5.029 6.100 19.851 -0.3030 -0.2690 0.5094 +40988TIP3 OH234570 1.306 6.885 1.600 -0.0250 -0.1453 -0.0003 +40988TIP3 H134571 1.226 6.860 1.554 0.1085 0.1928 -0.4212 +40988TIP3 H234572 1.313 6.821 1.671 -1.0806 0.2969 0.5249 +40989TIP3 OH234573 6.228 0.697 23.134 -0.7622 -0.0925 -0.0583 +40989TIP3 H134574 6.209 0.689 23.041 -1.3209 1.8318 -0.1417 +40989TIP3 H234575 6.172 0.631 23.176 -1.4282 -0.1269 -0.9793 +40990TIP3 OH234576 7.191 0.383 3.844 0.3408 0.0197 -0.2038 +40990TIP3 H134577 7.217 0.340 3.926 0.9709 1.0633 0.1654 +40990TIP3 H234578 7.193 0.476 3.864 -1.6052 0.2399 -0.8190 +40991TIP3 OH234579 4.194 7.339 2.091 0.5651 0.4251 -0.2624 +40991TIP3 H134580 4.229 7.332 2.180 -0.8305 -0.7596 0.2353 +40991TIP3 H234581 4.216 7.255 2.050 0.0403 0.4464 -0.5933 +40992TIP3 OH234582 4.061 3.034 23.201 -0.3597 -0.1050 -0.4992 +40992TIP3 H134583 4.000 3.057 23.131 -0.1707 -2.6238 -1.5916 +40992TIP3 H234584 4.107 2.956 23.169 1.2494 -0.1066 1.5680 +40993TIP3 OH234585 7.657 4.534 0.616 -0.3014 -0.1271 -0.0200 +40993TIP3 H134586 7.711 4.591 0.561 -0.0362 -0.6656 -0.3204 +40993TIP3 H234587 7.607 4.595 0.671 -0.7576 0.4249 -1.0180 +40994TIP3 OH234588 1.117 5.159 3.302 -0.0403 -0.3739 0.6618 +40994TIP3 H134589 1.108 5.254 3.296 0.0797 -0.4153 -0.2585 +40994TIP3 H234590 1.098 5.139 3.394 3.6694 0.9322 1.9041 +40995TIP3 OH234591 4.219 0.038 21.796 -0.4368 0.2927 -0.2061 +40995TIP3 H134592 4.285 0.080 21.851 1.4495 0.0001 -2.1042 +40995TIP3 H234593 4.222 -0.055 21.821 -0.2611 0.3068 -0.1731 +40996TIP3 OH234594 2.409 6.345 22.892 0.1598 0.7398 0.0158 +40996TIP3 H134595 2.481 6.392 22.933 1.3291 -1.6853 0.9873 +40996TIP3 H234596 2.435 6.335 22.800 -0.5981 2.7757 -0.4629 +40997TIP3 OH234597 7.319 7.570 3.978 -0.2127 0.2993 0.1493 +40997TIP3 H134598 7.396 7.523 4.012 0.2598 -0.0865 -1.3605 +40997TIP3 H234599 7.308 7.644 4.037 0.9387 0.0025 0.7694 +40998TIP3 OH234600 5.270 6.299 22.591 0.0271 0.2259 0.2788 +40998TIP3 H134601 5.201 6.365 22.602 -1.7283 -1.6432 1.1674 +40998TIP3 H234602 5.334 6.341 22.534 -0.6115 2.9649 1.3941 +40999TIP3 OH234603 11.170 1.090 0.008 0.2564 -0.5207 -0.1950 +40999TIP3 H134604 11.105 1.021 0.014 1.1182 -1.2512 1.0637 +40999TIP3 H234605 11.190 1.113 0.098 2.3992 -0.9705 -0.5018 +41000TIP3 OH234606 3.004 1.344 0.141 0.1007 -0.1008 0.1811 +41000TIP3 H134607 3.046 1.288 0.076 -0.0630 0.4258 -0.3890 +41000TIP3 H234608 3.071 1.358 0.208 1.0742 1.2245 -1.0191 +41001TIP3 OH234609 4.414 4.418 19.104 -0.0709 -0.0580 -0.4273 +41001TIP3 H134610 4.375 4.331 19.095 0.2779 -0.2796 0.2020 +41001TIP3 H234611 4.379 4.451 19.186 -0.4165 0.5142 -0.7984 +41002TIP3 OH234612 2.644 3.833 19.190 0.0415 0.1790 0.1020 +41002TIP3 H134613 2.673 3.923 19.200 -0.2500 0.2233 0.5499 +41002TIP3 H234614 2.723 3.781 19.208 0.2579 0.3434 -0.3456 +41003TIP3 OH234615 8.978 8.731 1.117 -0.3537 -0.5814 0.1953 +41003TIP3 H134616 9.037 8.667 1.077 -1.1068 0.9083 -3.6941 +41003TIP3 H234617 9.032 8.809 1.128 -0.5093 -0.5688 0.8883 +41004TIP3 OH234618 7.180 9.748 20.055 -0.5478 -0.1614 -0.2900 +41004TIP3 H134619 7.091 9.751 20.091 -0.3891 1.4475 0.0687 +41004TIP3 H234620 7.201 9.655 20.050 -1.5585 -0.5225 1.3533 +41005TIP3 OH234621 7.899 9.938 2.978 -0.5779 -0.4551 -0.1506 +41005TIP3 H134622 7.812 9.938 2.937 -0.3821 -0.8515 -0.5811 +41005TIP3 H234623 7.959 9.922 2.906 -0.1382 -0.1402 0.1405 +41006TIP3 OH234624 9.099 5.489 0.524 0.1410 -0.2737 -0.1807 +41006TIP3 H134625 9.023 5.449 0.567 -1.4890 1.5264 -1.2299 +41006TIP3 H234626 9.110 5.438 0.444 -0.4027 -0.1306 -0.3506 +41007TIP3 OH234627 5.259 5.788 6.440 0.2959 0.2753 0.3613 +41007TIP3 H134628 5.326 5.773 6.506 2.0418 1.7918 -0.9634 +41007TIP3 H234629 5.274 5.720 6.374 -2.2210 -2.0213 1.9414 +41008TIP3 OH234630 4.568 3.137 19.723 -0.4723 -0.1362 0.0087 +41008TIP3 H134631 4.637 3.091 19.675 -1.1874 -0.5245 -0.6605 +41008TIP3 H234632 4.547 3.079 19.796 -0.3303 -0.1763 0.0175 +41009TIP3 OH234633 3.187 9.812 2.688 -0.1482 0.5065 0.3203 +41009TIP3 H134634 3.230 9.849 2.611 0.1437 -0.3328 0.0684 +41009TIP3 H234635 3.111 9.766 2.654 0.1289 -0.0933 0.4917 +41010TIP3 OH234636 5.684 3.568 21.999 0.1673 0.3673 -0.6182 +41010TIP3 H134637 5.773 3.601 22.008 1.0291 -1.2643 -2.3702 +41010TIP3 H234638 5.634 3.642 21.965 0.4520 1.7533 1.7937 +41011TIP3 OH234639 5.652 2.703 23.336 0.3753 0.0627 -0.3023 +41011TIP3 H134640 5.731 2.732 23.381 0.0465 0.6936 -0.1158 +41011TIP3 H234641 5.645 2.760 23.259 -0.5704 0.8986 0.3604 +41012TIP3 OH234642 2.088 0.875 0.037 -0.1227 -0.1351 -0.2683 +41012TIP3 H134643 2.138 0.936 -0.017 -0.8990 0.0195 -0.8291 +41012TIP3 H234644 2.154 0.830 0.090 1.0369 -2.2221 -3.2237 +41013TIP3 OH234645 9.247 4.431 4.192 -0.8372 0.1320 0.4372 +41013TIP3 H134646 9.269 4.362 4.129 -0.0222 1.3774 -0.6985 +41013TIP3 H234647 9.319 4.429 4.255 0.9917 1.9839 -1.4049 +41014TIP3 OH234648 5.196 3.331 0.210 -0.5790 0.4369 -0.3940 +41014TIP3 H134649 5.132 3.265 0.236 1.2574 -0.4787 2.1301 +41014TIP3 H234650 5.160 3.368 0.129 -3.6471 -0.8404 0.2441 +41015TIP3 OH234651 2.406 7.709 21.133 0.3453 0.3454 0.5719 +41015TIP3 H134652 2.464 7.667 21.197 -0.8551 -0.0536 1.4339 +41015TIP3 H234653 2.433 7.801 21.134 1.0868 0.1355 0.8186 +41016TIP3 OH234654 6.087 1.256 21.685 0.5811 -0.4814 -0.2443 +41016TIP3 H134655 6.069 1.270 21.778 -0.3564 -0.7759 -0.3674 +41016TIP3 H234656 6.000 1.247 21.646 1.0012 -2.7975 -0.7628 +41017TIP3 OH234657 4.920 6.453 3.932 0.2966 -0.4199 -0.3121 +41017TIP3 H134658 4.847 6.515 3.937 1.5874 1.1131 1.1272 +41017TIP3 H234659 4.930 6.421 4.021 1.4847 -0.4405 -0.4392 +41018TIP3 OH234660 7.933 7.500 22.375 -0.2737 0.5657 0.5880 +41018TIP3 H134661 7.888 7.422 22.341 1.3783 -0.3549 0.4312 +41018TIP3 H234662 7.974 7.470 22.456 1.1975 0.9692 0.0275 +41019TIP3 OH234663 6.330 3.324 21.998 0.2986 0.6186 0.4382 +41019TIP3 H134664 6.314 3.327 22.093 1.1801 -1.6013 0.6998 +41019TIP3 H234665 6.242 3.326 21.959 -0.2266 -1.2003 1.4310 +41020TIP3 OH234666 1.324 0.169 21.226 -1.0780 -0.1195 0.5790 +41020TIP3 H134667 1.352 0.182 21.135 -1.5560 -1.4674 0.2303 +41020TIP3 H234668 1.229 0.165 21.222 -1.2200 1.4266 1.3835 +41021TIP3 OH234669 4.655 2.655 22.627 -0.1761 -0.2242 0.1018 +41021TIP3 H134670 4.582 2.594 22.635 -1.5057 1.1897 -0.7499 +41021TIP3 H234671 4.727 2.601 22.593 -0.0008 -2.1766 3.1279 +41022TIP3 OH234672 8.379 5.672 23.160 0.0647 0.0054 -0.2920 +41022TIP3 H134673 8.386 5.671 23.065 -0.4635 1.1387 -0.3541 +41022TIP3 H234674 8.436 5.601 23.189 0.3683 -0.2366 -1.4392 +41023TIP3 OH234675 0.657 8.218 22.075 0.3846 0.2275 0.4096 +41023TIP3 H134676 0.697 8.132 22.093 -0.3682 -0.6836 -1.8821 +41023TIP3 H234677 0.639 8.216 21.981 -2.1437 1.8588 0.7876 +41024TIP3 OH234678 3.751 9.536 3.224 0.4316 0.5900 0.0096 +41024TIP3 H134679 3.801 9.617 3.235 -0.6302 1.1803 0.6588 +41024TIP3 H234680 3.690 9.554 3.153 0.9477 -0.0290 -0.5960 +41025TIP3 OH234681 1.172 7.500 23.544 -0.5443 0.2589 -0.3232 +41025TIP3 H134682 1.141 7.572 23.599 -0.1689 -1.6082 2.4744 +41025TIP3 H234683 1.100 7.437 23.543 -0.0710 -0.2876 -1.0020 +41026TIP3 OH234684 11.353 -0.003 23.233 -0.2432 0.1409 0.1517 +41026TIP3 H134685 11.290 -0.019 23.304 -0.1561 -1.9995 -0.1765 +41026TIP3 H234686 11.433 0.024 23.278 -1.5534 4.1456 0.5385 +41027TIP3 OH234687 6.620 10.525 0.573 0.1450 -0.5022 -0.0612 +41027TIP3 H134688 6.652 10.454 0.628 0.9164 -1.1326 -1.2602 +41027TIP3 H234689 6.631 10.493 0.483 -1.2096 0.4152 -0.5988 +41028TIP3 OH234690 0.581 2.359 2.387 0.3096 0.3896 0.0108 +41028TIP3 H134691 0.671 2.377 2.415 0.5871 -0.1716 -0.5024 +41028TIP3 H234692 0.589 2.331 2.297 -0.4120 0.5355 -0.1070 +41029TIP3 OH234693 2.705 11.059 0.568 0.3010 0.3313 0.1563 +41029TIP3 H134694 2.631 11.066 0.627 0.4733 1.0129 0.2957 +41029TIP3 H234695 2.705 10.967 0.540 -1.8954 0.7786 -1.5397 +41030TIP3 OH234696 5.136 10.683 2.803 0.2708 0.7308 0.2975 +41030TIP3 H134697 5.115 10.740 2.877 -0.5800 0.0620 0.5800 +41030TIP3 H234698 5.183 10.609 2.843 0.4868 0.7395 0.0624 +41031TIP3 OH234699 3.062 3.219 2.988 -0.0579 -0.1187 0.0895 +41031TIP3 H134700 3.001 3.278 3.032 0.5069 -0.0250 0.7617 +41031TIP3 H234701 3.110 3.275 2.926 1.1121 0.3484 1.3607 +41032TIP3 OH234702 1.652 0.962 22.973 0.2537 0.4180 -0.3764 +41032TIP3 H134703 1.705 0.917 23.038 -1.1518 0.0981 0.6023 +41032TIP3 H234704 1.662 1.055 22.993 -0.9312 0.2927 0.9824 +41033TIP3 OH234705 7.989 6.034 20.542 0.0201 -0.3928 -0.0037 +41033TIP3 H134706 7.938 5.968 20.589 -0.8652 0.4530 0.2584 +41033TIP3 H234707 8.011 5.992 20.459 0.7273 -1.5359 0.7285 +41034TIP3 OH234708 7.740 6.883 22.009 -0.5447 0.4431 0.7030 +41034TIP3 H134709 7.645 6.888 21.999 -0.5621 -0.1075 0.5642 +41034TIP3 H234710 7.755 6.894 22.103 -0.8699 -1.0394 0.9542 +41035TIP3 OH234711 0.105 9.449 0.002 0.8527 0.1354 0.2404 +41035TIP3 H134712 0.026 9.487 0.041 0.6778 -0.0614 0.0800 +41035TIP3 H234713 0.154 9.415 0.077 0.1497 -0.9337 0.2288 +41036TIP3 OH234714 2.344 6.687 3.117 0.5184 -0.5010 -0.3611 +41036TIP3 H134715 2.329 6.743 3.041 1.3422 0.7425 0.3562 +41036TIP3 H234716 2.365 6.601 3.080 1.0100 0.1059 -1.5456 +41037TIP3 OH234717 8.650 5.612 0.803 -0.1724 -0.4557 -0.2875 +41037TIP3 H134718 8.668 5.579 0.715 -0.7644 -2.1856 0.1948 +41037TIP3 H234719 8.716 5.680 0.818 0.4137 -0.6748 -1.7668 +41038TIP3 OH234720 9.819 8.926 21.779 -0.2398 0.2446 0.2773 +41038TIP3 H134721 9.775 8.846 21.809 0.9369 0.1845 1.9727 +41038TIP3 H234722 9.793 8.934 21.688 0.0374 -2.3789 -0.1235 +41039TIP3 OH234723 0.372 5.715 20.947 0.1848 0.0744 -0.2948 +41039TIP3 H134724 0.457 5.756 20.934 0.1251 0.0918 -0.6572 +41039TIP3 H234725 0.382 5.627 20.910 -0.3652 0.5574 -1.6927 +41040TIP3 OH234726 0.246 2.294 20.084 -0.4523 0.5065 0.4609 +41040TIP3 H134727 0.163 2.302 20.131 -1.0447 0.6825 -0.6033 +41040TIP3 H234728 0.256 2.377 20.038 -1.0465 -0.4998 -1.5907 +41041TIP3 OH234729 1.364 2.381 21.929 0.2565 0.4641 -0.1906 +41041TIP3 H134730 1.307 2.430 21.869 0.1076 -1.6025 -1.8672 +41041TIP3 H234731 1.304 2.322 21.975 0.5882 0.9403 0.8794 +41042TIP3 OH234732 10.918 7.187 0.984 -0.2623 -0.0535 0.9313 +41042TIP3 H134733 10.830 7.151 0.990 0.1309 -0.8767 2.2791 +41042TIP3 H234734 10.975 7.116 1.013 0.8074 0.6046 0.5014 +41043TIP3 OH234735 6.018 3.948 0.223 -0.3705 -0.4710 0.5370 +41043TIP3 H134736 5.972 4.015 0.173 -0.8937 -1.5306 -0.4641 +41043TIP3 H234737 5.950 3.904 0.273 -0.4623 -1.8169 -0.6821 +41044TIP3 OH234738 6.380 9.202 3.226 -0.1635 -0.4320 -0.3976 +41044TIP3 H134739 6.462 9.166 3.260 -0.6973 -0.9162 0.3951 +41044TIP3 H234740 6.380 9.294 3.253 -0.4630 -0.7455 0.7293 +41045TIP3 OH234741 2.831 2.150 20.200 0.2367 -0.1034 0.2726 +41045TIP3 H134742 2.761 2.215 20.210 0.8357 0.2987 2.1603 +41045TIP3 H234743 2.910 2.202 20.187 0.7387 -0.4184 1.9330 +41046TIP3 OH234744 3.302 6.013 21.046 0.0057 -0.4960 -0.0291 +41046TIP3 H134745 3.229 5.954 21.026 -0.1910 -0.4094 0.4145 +41046TIP3 H234746 3.303 6.075 20.973 -1.5562 0.6371 0.8510 +41047TIP3 OH234747 5.099 0.539 0.710 0.2584 0.8690 -0.3420 +41047TIP3 H134748 5.183 0.511 0.748 -0.0679 0.7421 0.3063 +41047TIP3 H234749 5.033 0.506 0.771 -0.3141 0.2933 -1.2560 +41048TIP3 OH234750 5.449 2.427 0.515 0.3299 -0.4079 -0.1275 +41048TIP3 H134751 5.473 2.409 0.606 -0.1123 -0.6450 -0.0550 +41048TIP3 H234752 5.444 2.341 0.474 3.5218 -0.2316 -1.1869 +41049TIP3 OH234753 7.751 9.148 1.766 -0.0258 -0.3130 -0.2673 +41049TIP3 H134754 7.675 9.148 1.708 -1.0223 -0.3481 0.9802 +41049TIP3 H234755 7.719 9.105 1.846 0.9566 0.7348 0.7191 +41050TIP3 OH234756 6.150 4.367 22.423 0.2975 -0.1465 0.6478 +41050TIP3 H134757 6.072 4.423 22.425 -0.0210 -0.5284 -0.4626 +41050TIP3 H234758 6.214 4.414 22.476 -0.3480 0.6995 0.7049 +41051TIP3 OH234759 9.943 1.546 21.360 0.0190 -0.0405 0.0525 +41051TIP3 H134760 10.019 1.567 21.306 0.0538 -0.9097 -0.2606 +41051TIP3 H234761 9.944 1.450 21.366 -0.2747 0.0150 1.1765 +41052TIP3 OH234762 2.465 9.303 19.583 -0.3369 0.3312 0.3290 +41052TIP3 H134763 2.403 9.261 19.643 -0.2091 0.3835 0.5005 +41052TIP3 H234764 2.412 9.362 19.530 -0.2540 1.4410 1.4217 +41053TIP3 OH234765 7.192 6.612 21.823 -0.3804 0.1757 -0.3646 +41053TIP3 H134766 7.167 6.549 21.891 0.0474 -0.7395 -1.0236 +41053TIP3 H234767 7.110 6.656 21.800 -0.8795 -0.7910 -0.5155 +41054TIP3 OH234768 4.878 0.498 21.987 0.1045 0.1810 -0.4523 +41054TIP3 H134769 4.914 0.581 21.955 -1.6917 1.0996 -0.2073 +41054TIP3 H234770 4.896 0.499 22.081 -1.0377 0.9177 -0.2274 +41055TIP3 OH234771 0.124 9.821 1.967 -0.2462 0.3303 0.0697 +41055TIP3 H134772 0.169 9.814 1.883 2.0578 -0.9786 1.3107 +41055TIP3 H234773 0.031 9.817 1.945 0.2488 1.1152 -2.4732 +41056TIP3 OH234774 3.025 3.179 0.445 -0.2055 0.5951 -0.0130 +41056TIP3 H134775 2.970 3.101 0.444 0.9976 -0.2805 -0.2891 +41056TIP3 H234776 3.114 3.146 0.438 0.3338 2.0074 -0.2391 +41057TIP3 OH234777 8.909 6.865 21.274 0.1353 0.0607 0.2853 +41057TIP3 H134778 8.966 6.858 21.197 -0.4933 -0.5376 -0.1404 +41057TIP3 H234779 8.959 6.919 21.335 1.2917 -0.6789 0.0472 +41058TIP3 OH234780 1.291 9.870 21.437 -0.0724 0.3058 -0.6905 +41058TIP3 H134781 1.305 9.964 21.442 1.3207 0.0943 -0.2766 +41058TIP3 H234782 1.319 9.837 21.523 -1.5121 -0.3849 -0.4510 +41059TIP3 OH234783 3.725 6.525 23.152 0.2832 0.3797 0.0854 +41059TIP3 H134784 3.765 6.589 23.210 1.2518 -0.9597 0.9375 +41059TIP3 H234785 3.655 6.574 23.109 -0.4238 1.4714 2.2891 +41060TIP3 OH234786 0.968 6.075 4.306 -0.0074 0.3418 0.2518 +41060TIP3 H134787 0.932 6.048 4.221 -0.2012 0.2485 0.3615 +41060TIP3 H234788 0.996 5.993 4.347 -1.0178 0.2442 0.7772 +41061TIP3 OH234789 9.753 1.020 19.390 -0.2441 0.1006 0.1655 +41061TIP3 H134790 9.697 0.955 19.431 0.2970 0.3363 1.3037 +41061TIP3 H234791 9.710 1.104 19.408 -0.9606 0.1055 -1.3276 +41062TIP3 OH234792 1.483 5.174 22.105 0.4080 -0.3247 -0.4126 +41062TIP3 H134793 1.440 5.119 22.039 -0.8368 -0.1748 0.2368 +41062TIP3 H234794 1.479 5.122 22.185 -0.5217 0.5706 0.1464 +41063TIP3 OH234795 11.236 5.566 2.579 0.1767 0.0897 -0.0222 +41063TIP3 H134796 11.167 5.605 2.632 -0.2093 1.9324 -1.7499 +41063TIP3 H234797 11.283 5.507 2.638 -1.1035 0.9612 1.9253 +41064TIP3 OH234798 3.819 7.230 21.436 -0.6009 -0.6670 -0.2451 +41064TIP3 H134799 3.755 7.184 21.381 -1.0727 0.2181 -0.4589 +41064TIP3 H234800 3.834 7.170 21.509 0.9401 -2.4244 -1.8785 +41065TIP3 OH234801 5.329 2.112 1.043 0.4030 -0.1796 0.4408 +41065TIP3 H134802 5.236 2.094 1.036 0.0844 1.2442 0.7985 +41065TIP3 H234803 5.338 2.204 1.019 2.0734 -0.9082 -2.2646 +41066TIP3 OH234804 0.708 6.433 0.151 0.0798 0.5120 0.3151 +41066TIP3 H134805 0.793 6.401 0.123 0.9192 2.9927 -0.2040 +41066TIP3 H234806 0.713 6.434 0.247 -0.0184 -0.8553 0.3633 +41067TIP3 OH234807 6.435 9.480 23.020 -0.5392 0.0419 -0.9652 +41067TIP3 H134808 6.479 9.443 22.943 -0.1787 0.4890 -0.9801 +41067TIP3 H234809 6.430 9.408 23.082 1.5946 0.3251 -0.3684 +41068TIP3 OH234810 9.590 7.017 19.909 0.6643 -1.1848 -0.2700 +41068TIP3 H134811 9.658 7.070 19.865 -0.6486 1.3767 0.5772 +41068TIP3 H234812 9.618 7.014 20.000 -0.4615 0.1765 0.1505 +41069TIP3 OH234813 9.474 3.539 21.262 0.4024 -0.2735 -0.3316 +41069TIP3 H134814 9.454 3.608 21.200 2.3755 2.2587 1.6303 +41069TIP3 H234815 9.413 3.553 21.335 -0.3267 -1.7270 -0.6232 +41070TIP3 OH234816 0.345 0.238 1.632 -0.2338 -0.0596 0.4544 +41070TIP3 H134817 0.308 0.325 1.618 -1.7104 -0.8200 -0.5482 +41070TIP3 H234818 0.438 0.249 1.611 -0.2844 1.3704 0.8344 +41071TIP3 OH234819 9.865 5.700 20.813 -0.2430 0.3558 -0.2510 +41071TIP3 H134820 9.943 5.745 20.846 -1.4383 0.7662 2.2421 +41071TIP3 H234821 9.889 5.608 20.811 0.3445 0.4852 0.4544 +41072TIP3 OH234822 11.665 2.312 2.475 0.0482 -0.1857 -0.6964 +41072TIP3 H134823 11.718 2.307 2.555 0.3978 0.8792 -0.8410 +41072TIP3 H234824 11.575 2.322 2.507 0.3451 2.1125 -0.3476 +41073TIP3 OH234825 6.330 7.115 22.961 0.4564 0.3217 -0.2534 +41073TIP3 H134826 6.379 7.189 22.998 -0.1657 0.3075 0.6231 +41073TIP3 H234827 6.364 7.038 23.007 0.8574 0.0818 -0.9197 +41074TIP3 OH234828 8.126 10.219 1.643 0.3353 -0.8160 0.3823 +41074TIP3 H134829 8.200 10.274 1.665 0.1056 0.9734 -2.6890 +41074TIP3 H234830 8.067 10.226 1.718 2.6755 -1.4169 2.4237 +41075TIP3 OH234831 6.720 3.183 1.611 0.7916 -0.2727 -0.4765 +41075TIP3 H134832 6.690 3.094 1.630 0.8604 -0.0919 0.5391 +41075TIP3 H234833 6.644 3.239 1.629 0.7356 -0.1177 -1.1473 +41076TIP3 OH234834 1.786 9.256 3.376 0.5200 -1.0034 -0.7875 +41076TIP3 H134835 1.873 9.286 3.403 -0.9158 1.1661 2.1201 +41076TIP3 H234836 1.766 9.307 3.298 1.2281 -0.2175 -0.4772 +41077TIP3 OH234837 6.424 11.153 1.822 -0.4615 0.3091 0.3734 +41077TIP3 H134838 6.330 11.158 1.842 -0.9559 0.1731 -1.6324 +41077TIP3 H234839 6.427 11.125 1.730 1.5356 1.0895 0.1449 +41078TIP3 OH234840 2.546 4.069 2.163 -0.0551 -0.1782 0.1181 +41078TIP3 H134841 2.556 4.050 2.070 -1.1558 -2.3049 0.3825 +41078TIP3 H234842 2.621 4.027 2.205 -1.0658 -1.7632 0.4313 +41079TIP3 OH234843 2.535 7.869 1.782 -0.1124 -0.4134 0.2502 +41079TIP3 H134844 2.577 7.864 1.696 -1.8816 0.7076 -0.7222 +41079TIP3 H234845 2.512 7.778 1.803 -0.1913 -0.6272 -0.7346 +41080TIP3 OH234846 7.614 8.806 2.365 -0.3850 0.2184 -0.8010 +41080TIP3 H134847 7.605 8.901 2.356 1.4054 0.3666 -1.5847 +41080TIP3 H234848 7.708 8.793 2.376 -0.7472 -1.3766 0.8672 +41081TIP3 OH234849 1.883 3.082 20.086 0.0506 -0.0727 -0.1463 +41081TIP3 H134850 1.965 3.128 20.068 1.7773 -1.9133 2.3010 +41081TIP3 H234851 1.818 3.151 20.093 1.8435 1.6982 0.0428 +41082TIP3 OH234852 9.239 11.500 21.015 -0.5591 0.3065 0.3737 +41082TIP3 H134853 9.222 11.582 21.060 2.7207 0.7411 1.1327 +41082TIP3 H234854 9.221 11.432 21.080 -2.7152 0.3983 -0.0722 +41083TIP3 OH234855 3.114 3.625 0.387 0.6169 0.4381 0.2896 +41083TIP3 H134856 3.180 3.685 0.352 0.1412 1.8302 1.6731 +41083TIP3 H234857 3.051 3.682 0.431 -2.0744 -0.7335 -1.7638 +41084TIP3 OH234858 2.124 0.162 20.347 -0.7659 0.7549 -0.1126 +41084TIP3 H134859 2.059 0.210 20.399 -1.8096 0.1342 -0.7901 +41084TIP3 H234860 2.073 0.124 20.274 0.5582 1.1945 -1.3170 +41085TIP3 OH234861 10.961 2.255 2.042 -0.1873 -0.4067 0.0788 +41085TIP3 H134862 11.030 2.279 2.104 1.1756 -0.4335 -1.3612 +41085TIP3 H234863 10.897 2.325 2.048 0.6047 0.2937 0.5116 +41086TIP3 OH234864 1.107 0.687 0.185 0.4655 1.0941 -0.2690 +41086TIP3 H134865 1.098 0.779 0.212 0.5400 0.6974 1.1767 +41086TIP3 H234866 1.197 0.664 0.209 -0.5821 -0.3415 2.7145 +41087TIP3 OH234867 3.972 7.230 0.842 -0.1486 0.4517 0.5087 +41087TIP3 H134868 4.017 7.180 0.910 2.9724 1.2143 -0.8487 +41087TIP3 H234869 3.907 7.282 0.890 0.9738 -0.0561 2.7140 +41088TIP3 OH234870 7.399 3.464 21.760 0.2084 -0.2526 -0.0182 +41088TIP3 H134871 7.445 3.474 21.843 -0.9229 -1.0306 0.7250 +41088TIP3 H234872 7.308 3.451 21.784 0.0253 -1.6927 -1.3119 +41089TIP3 OH234873 3.820 5.897 3.502 -0.0261 -0.1013 -0.4253 +41089TIP3 H134874 3.908 5.925 3.477 -0.5399 -0.8191 -3.5378 +41089TIP3 H234875 3.762 5.959 3.457 -1.0748 -2.0775 -1.9492 +41090TIP3 OH234876 3.372 0.991 0.468 0.4300 0.4920 -0.2354 +41090TIP3 H134877 3.326 0.959 0.391 1.9314 0.9630 -1.3685 +41090TIP3 H234878 3.458 1.018 0.436 0.8904 1.2558 1.5014 +41091TIP3 OH234879 11.650 8.852 1.131 0.6930 0.0686 -0.1214 +41091TIP3 H134880 11.576 8.797 1.158 2.0250 -1.4169 0.6123 +41091TIP3 H234881 11.682 8.891 1.212 2.9247 -2.1596 0.1743 +41092TIP3 OH234882 7.378 9.972 2.823 0.1999 -0.0790 -0.5412 +41092TIP3 H134883 7.327 9.914 2.767 1.4958 -0.8693 -0.9694 +41092TIP3 H234884 7.339 9.962 2.910 -0.1315 -0.9615 -0.7790 +41093TIP3 OH234885 0.942 2.842 2.969 0.6481 -0.1592 -0.2033 +41093TIP3 H134886 0.889 2.825 2.891 1.5820 -0.8040 -0.7176 +41093TIP3 H234887 1.029 2.810 2.946 1.4223 1.3885 0.4124 +41094TIP3 OH234888 5.136 10.274 22.767 -0.4857 0.3912 -0.0330 +41094TIP3 H134889 5.060 10.325 22.738 -0.1669 0.1274 -1.4264 +41094TIP3 H234890 5.170 10.322 22.842 -1.3750 1.1187 -0.0694 +41095TIP3 OH234891 5.651 10.978 2.668 0.1148 0.3883 -0.0625 +41095TIP3 H134892 5.730 11.027 2.695 -0.0888 0.8470 -0.2847 +41095TIP3 H234893 5.592 11.045 2.635 -0.2259 -0.0024 -0.2500 +41096TIP3 OH234894 10.335 3.583 3.198 -0.1505 0.2887 -0.0509 +41096TIP3 H134895 10.308 3.492 3.200 1.1591 -0.1175 1.5358 +41096TIP3 H234896 10.361 3.598 3.107 -0.5989 -0.8571 -0.3846 +41097TIP3 OH234897 4.897 3.349 20.434 0.4818 -0.6252 -0.4014 +41097TIP3 H134898 4.880 3.356 20.340 -0.4989 -1.5720 -0.3128 +41097TIP3 H234899 4.812 3.368 20.475 1.1189 0.7144 0.3447 +41098TIP3 OH234900 4.067 5.184 23.011 0.6974 -0.1060 -0.4222 +41098TIP3 H134901 4.059 5.136 23.093 -1.0128 -0.1762 -0.5863 +41098TIP3 H234902 4.029 5.270 23.028 -0.5499 -0.4327 -1.3374 +41099TIP3 OH234903 7.590 6.434 20.581 -0.4136 -0.1929 0.3730 +41099TIP3 H134904 7.649 6.503 20.613 -0.8108 0.5037 -0.3778 +41099TIP3 H234905 7.563 6.463 20.494 0.4180 -1.9123 -0.5095 +41100TIP3 OH234906 6.433 5.353 4.082 0.2690 -0.1083 -0.0971 +41100TIP3 H134907 6.504 5.322 4.138 -0.4034 0.0520 0.8715 +41100TIP3 H234908 6.368 5.388 4.143 -0.4284 0.1969 -0.9925 +41101TIP3 OH234909 9.665 6.090 3.129 -0.0834 -0.1378 0.0912 +41101TIP3 H134910 9.652 6.022 3.063 3.0603 -1.3898 0.6054 +41101TIP3 H234911 9.617 6.059 3.206 -0.1003 -0.9021 -0.2214 +41102TIP3 OH234912 9.650 6.068 20.678 -0.1358 0.0880 0.2620 +41102TIP3 H134913 9.572 6.051 20.730 -0.4206 0.1703 -0.1365 +41102TIP3 H234914 9.714 6.101 20.741 -0.5368 0.3653 0.5302 +41103TIP3 OH234915 7.177 3.792 21.608 -0.4580 -0.2356 0.2620 +41103TIP3 H134916 7.081 3.798 21.605 -0.4028 1.1055 0.2831 +41103TIP3 H234917 7.202 3.851 21.679 0.3409 -1.4086 0.9854 +41104TIP3 OH234918 6.979 8.262 22.531 0.2546 0.9261 -0.2184 +41104TIP3 H134919 7.075 8.260 22.531 0.2578 -1.0518 -0.1259 +41104TIP3 H234920 6.956 8.289 22.620 0.7704 -1.1843 0.6056 +41105TIP3 OH234921 5.275 0.265 1.953 -0.1642 -0.3664 -0.1671 +41105TIP3 H134922 5.270 0.189 2.010 -1.4108 0.6695 1.1850 +41105TIP3 H234923 5.200 0.319 1.977 0.7041 1.3330 -1.0129 +41106TIP3 OH234924 2.441 11.403 4.304 -0.0512 0.0040 -0.3463 +41106TIP3 H134925 2.398 11.447 4.378 0.8566 -2.4092 1.7750 +41106TIP3 H234926 2.532 11.391 4.332 0.1721 -1.5403 -1.5604 +41107TIP3 OH234927 10.938 9.486 3.169 -0.2665 -0.1359 -0.0101 +41107TIP3 H134928 10.949 9.506 3.262 0.5970 0.6867 -0.2820 +41107TIP3 H234929 10.845 9.465 3.160 -0.7193 1.4234 0.7513 +41108TIP3 OH234930 9.593 5.652 2.781 -0.3261 -0.6694 -0.5143 +41108TIP3 H134931 9.563 5.607 2.859 1.0154 -1.1198 -0.2370 +41108TIP3 H234932 9.684 5.676 2.800 -0.5351 0.8011 -1.2472 +41109TIP3 OH234933 2.846 8.446 3.063 -0.5043 -0.1293 0.1589 +41109TIP3 H134934 2.854 8.390 3.140 0.0577 0.2472 0.3838 +41109TIP3 H234935 2.920 8.507 3.070 -1.7588 1.4049 0.5384 +41110TIP3 OH234936 10.972 9.025 3.097 0.1372 0.4104 0.3031 +41110TIP3 H134937 10.945 9.104 3.050 -0.4216 -0.3345 -0.6677 +41110TIP3 H234938 10.907 9.015 3.167 0.7013 1.2581 0.9862 +41111TIP3 OH234939 9.236 11.449 22.999 0.3896 -0.1116 0.6227 +41111TIP3 H134940 9.256 11.420 22.910 0.8920 0.5127 0.5268 +41111TIP3 H234941 9.204 11.538 22.989 -0.6495 -0.4239 0.9690 +41112TIP3 OH234942 8.718 6.738 20.856 0.4230 0.7144 -0.8489 +41112TIP3 H134943 8.798 6.697 20.889 0.2553 -0.4164 -1.7791 +41112TIP3 H234944 8.700 6.692 20.774 -1.4069 0.6582 -0.4517 +41113TIP3 OH234945 1.598 8.494 3.624 0.1837 0.2011 -0.2948 +41113TIP3 H134946 1.672 8.527 3.573 0.8139 0.7616 0.9371 +41113TIP3 H234947 1.617 8.521 3.714 -0.9661 -0.6347 0.2222 +41114TIP3 OH234948 7.708 5.617 0.068 0.4353 0.3834 0.0344 +41114TIP3 H134949 7.746 5.655 0.147 0.3867 0.1406 0.1753 +41114TIP3 H234950 7.644 5.554 0.101 -0.8959 1.5643 -0.1759 +41115TIP3 OH234951 9.510 3.533 0.834 0.5502 0.1396 -0.4528 +41115TIP3 H134952 9.534 3.561 0.922 3.6072 0.9092 -1.4227 +41115TIP3 H234953 9.474 3.445 0.846 -0.5466 0.8110 1.6709 +41116TIP3 OH234954 4.893 2.814 2.426 -0.3160 0.1845 0.0269 +41116TIP3 H134955 4.954 2.877 2.387 -0.6542 0.0853 -0.6709 +41116TIP3 H234956 4.945 2.770 2.494 0.9547 -1.1711 -1.7295 +41117TIP3 OH234957 0.566 10.155 3.171 -0.0159 0.4740 -0.5526 +41117TIP3 H134958 0.527 10.096 3.106 0.8065 -0.8568 0.1312 +41117TIP3 H234959 0.503 10.157 3.243 0.0854 0.1942 -0.4544 +41118TIP3 OH234960 7.796 9.771 22.871 0.5442 -0.4126 -0.0927 +41118TIP3 H134961 7.715 9.736 22.834 -1.2489 2.0906 1.1218 +41118TIP3 H234962 7.797 9.737 22.961 -0.1997 0.9959 0.4808 +41119TIP3 OH234963 9.485 1.605 0.733 0.3175 0.0368 0.1797 +41119TIP3 H134964 9.516 1.647 0.653 0.9625 0.6990 0.7563 +41119TIP3 H234965 9.548 1.633 0.800 -1.5088 1.4714 1.4121 +41120TIP3 OH234966 4.486 4.487 0.370 -0.2661 -0.6202 -0.5443 +41120TIP3 H134967 4.473 4.574 0.332 -0.2703 -0.5282 -0.3316 +41120TIP3 H234968 4.564 4.453 0.325 -0.2089 -0.4704 -0.5599 +41121TIP3 OH234969 9.794 8.130 2.623 0.3765 -0.2473 0.3521 +41121TIP3 H134970 9.818 8.196 2.687 1.0583 0.1908 -0.3407 +41121TIP3 H234971 9.701 8.113 2.639 0.2731 0.6603 0.7239 +41122TIP3 OH234972 5.025 2.910 22.251 0.0433 -0.1918 0.0722 +41122TIP3 H134973 4.961 2.982 22.250 2.2417 1.9323 0.6271 +41122TIP3 H234974 4.996 2.853 22.323 -1.1012 0.8229 0.4519 +41123TIP3 OH234975 8.575 6.248 3.445 -0.2882 -0.3188 0.2621 +41123TIP3 H134976 8.577 6.333 3.401 0.7932 -0.2952 0.3268 +41123TIP3 H234977 8.569 6.269 3.538 0.9631 -0.2712 0.3478 +41124TIP3 OH234978 7.801 5.977 3.417 0.0552 0.1754 -0.0166 +41124TIP3 H134979 7.894 5.963 3.436 0.6665 0.1947 -2.5782 +41124TIP3 H234980 7.784 5.924 3.339 -0.9815 3.2162 -2.0319 +41125TIP3 OH234981 3.623 9.533 0.174 0.1702 -0.1739 -0.1405 +41125TIP3 H134982 3.537 9.573 0.186 -0.1958 -1.3468 1.6210 +41125TIP3 H234983 3.605 9.440 0.162 1.1318 -0.2137 -1.4776 +41126TIP3 OH234984 9.904 5.534 20.191 0.1515 -0.0334 0.0028 +41126TIP3 H134985 9.939 5.560 20.106 0.2792 -0.8905 -0.2225 +41126TIP3 H234986 9.927 5.606 20.250 -0.6942 0.9764 -0.8541 +41127TIP3 OH234987 4.783 10.111 2.155 -0.2303 0.0184 0.5509 +41127TIP3 H134988 4.851 10.117 2.087 -0.8673 -1.5265 -0.2864 +41127TIP3 H234989 4.731 10.190 2.143 -1.7284 -1.2706 -2.4067 +41128TIP3 OH234990 4.686 0.582 22.655 -0.0106 -0.0738 0.1410 +41128TIP3 H134991 4.721 0.500 22.621 -0.4962 -0.4359 0.5028 +41128TIP3 H234992 4.684 0.570 22.750 -0.5262 0.1732 0.1665 +41129TIP3 OH234993 10.185 7.366 3.013 -0.6806 1.1679 0.1001 +41129TIP3 H134994 10.168 7.275 3.040 0.2367 0.9083 -0.1632 +41129TIP3 H234995 10.280 7.376 3.023 -0.7160 1.9484 -0.3411 +41130TIP3 OH234996 7.077 1.316 0.786 -0.2245 0.1371 0.0377 +41130TIP3 H134997 7.004 1.279 0.835 0.6727 0.3344 1.5749 +41130TIP3 H234998 7.082 1.263 0.706 -0.8686 -1.0940 0.7868 +41131TIP3 OH234999 10.590 1.662 1.018 0.4984 -0.2138 0.0088 +41131TIP3 H135000 10.498 1.684 1.034 0.3125 -0.0743 -1.1397 +41131TIP3 H235001 10.630 1.662 1.105 -0.2418 1.2806 0.3967 +41132TIP3 OH235002 8.589 9.694 1.148 0.0024 -0.8533 0.1945 +41132TIP3 H135003 8.683 9.702 1.132 -0.0517 1.1165 0.5986 +41132TIP3 H235004 8.582 9.682 1.243 -0.2147 1.2288 0.4700 +41133TIP3 OH235005 0.017 10.849 3.671 0.4810 0.0168 0.3996 +41133TIP3 H135006 0.101 10.867 3.712 0.7742 -1.2797 0.3999 +41133TIP3 H235007 -0.047 10.853 3.742 0.5013 1.1663 0.3710 +41134TIP3 OH235008 -0.013 2.598 0.621 -0.3319 -0.2894 0.4586 +41134TIP3 H135009 0.066 2.554 0.652 0.2759 0.3302 -0.1649 +41134TIP3 H235010 0.017 2.686 0.596 -0.8788 -0.5623 -1.2957 +41135TIP3 OH235011 6.675 3.381 22.095 -0.1870 -0.1362 0.4419 +41135TIP3 H135012 6.742 3.314 22.103 0.6690 0.7976 1.3805 +41135TIP3 H235013 6.637 3.389 22.183 0.8984 1.7545 0.7891 +41136TIP3 OH235014 7.336 6.741 23.117 -0.3119 0.1655 -0.2202 +41136TIP3 H135015 7.284 6.789 23.181 -0.4837 -0.9479 0.5228 +41136TIP3 H235016 7.400 6.692 23.170 -0.3629 -0.6642 -0.8962 +41137TIP3 OH235017 11.493 1.327 1.901 -0.2856 -0.2496 0.2366 +41137TIP3 H135018 11.470 1.263 1.834 -0.4952 -0.1508 0.2148 +41137TIP3 H235019 11.467 1.286 1.983 -2.2582 0.6204 0.0786 +41138TIP3 OH235020 8.362 8.029 23.064 0.0640 -0.0803 0.0335 +41138TIP3 H135021 8.403 7.968 23.004 -0.3267 -0.8217 0.4997 +41138TIP3 H235022 8.307 8.084 23.008 0.6696 0.0600 -0.4291 +41139TIP3 OH235023 0.764 9.327 21.716 -0.0221 -0.1198 0.5448 +41139TIP3 H135024 0.775 9.284 21.631 0.1876 1.6867 -0.3858 +41139TIP3 H235025 0.757 9.420 21.695 -1.5877 0.2446 2.3790 +41140TIP3 OH235026 0.704 0.080 2.233 0.4031 -0.0320 0.0578 +41140TIP3 H135027 0.687 0.168 2.265 -0.9896 0.6906 -2.4122 +41140TIP3 H235028 0.634 0.027 2.270 -0.7269 0.6299 -1.0527 +41141TIP3 OH235029 0.590 8.523 20.936 0.0360 0.8817 0.1408 +41141TIP3 H135030 0.538 8.594 20.899 -0.5867 0.4853 0.2408 +41141TIP3 H235031 0.665 8.515 20.877 0.7464 2.3975 0.7773 +41142TIP3 OH235032 6.782 0.318 3.092 -0.2257 0.4173 0.2569 +41142TIP3 H135033 6.700 0.345 3.050 0.3614 1.3454 -0.3431 +41142TIP3 H235034 6.754 0.266 3.167 -1.3941 1.1659 0.3803 +41143TIP3 OH235035 1.301 7.146 1.891 -0.4046 0.4842 -0.0114 +41143TIP3 H135036 1.290 7.182 1.803 -1.4537 -0.4664 -0.3001 +41143TIP3 H235037 1.339 7.217 1.942 4.1657 -0.1167 -2.1206 +41144TIP3 OH235038 1.698 6.816 22.763 0.4068 0.5185 -0.4878 +41144TIP3 H135039 1.770 6.769 22.721 -0.4224 1.0503 -2.6047 +41144TIP3 H235040 1.622 6.757 22.754 0.1351 0.7893 -0.0308 +41145TIP3 OH235041 0.827 10.544 1.679 0.1043 0.2882 0.3337 +41145TIP3 H135042 0.899 10.485 1.657 -1.1464 -1.6008 1.0248 +41145TIP3 H235043 0.769 10.541 1.603 -0.2139 0.1975 0.5751 +41146TIP3 OH235044 5.548 3.281 2.130 -0.2698 0.3807 0.1736 +41146TIP3 H135045 5.487 3.282 2.056 -0.8333 1.2730 0.6421 +41146TIP3 H235046 5.603 3.204 2.114 -0.1913 0.7205 -1.3230 +41147TIP3 OH235047 9.294 0.220 22.397 0.4296 -0.0700 -0.1235 +41147TIP3 H135048 9.360 0.268 22.347 0.1127 -0.7801 -1.2492 +41147TIP3 H235049 9.259 0.155 22.336 -1.3667 0.3220 0.4353 +41148TIP3 OH235050 1.330 1.197 0.944 -0.4140 -0.3897 0.2972 +41148TIP3 H135051 1.322 1.120 0.888 -1.8837 -0.0796 0.0284 +41148TIP3 H235052 1.273 1.179 1.019 -0.3675 0.2163 0.4845 +41149TIP3 OH235053 6.436 0.957 22.202 -0.4273 -0.2475 -0.6517 +41149TIP3 H135054 6.419 1.043 22.239 0.3483 -0.3057 -0.1325 +41149TIP3 H235055 6.354 0.932 22.159 -0.7195 0.6535 -0.6291 +41150TIP3 OH235056 0.028 8.276 0.168 -0.4991 -0.1739 0.4760 +41150TIP3 H135057 -0.038 8.295 0.235 -2.3367 1.3992 -1.6180 +41150TIP3 H235058 0.020 8.181 0.154 -0.7826 -0.3581 1.7588 +41151TIP3 OH235059 1.065 7.250 22.265 -0.4499 -0.0259 0.1434 +41151TIP3 H135060 0.986 7.259 22.319 0.2507 1.3145 0.9675 +41151TIP3 H235061 1.120 7.189 22.313 0.7266 2.1415 1.6758 +41152TIP3 OH235062 5.092 6.814 2.282 0.4787 -0.0514 0.1890 +41152TIP3 H135063 5.170 6.845 2.235 1.8864 -0.1637 2.2726 +41152TIP3 H235064 5.109 6.721 2.297 1.1032 0.3665 2.5720 +41153TIP3 OH235065 11.447 9.467 1.873 0.0377 0.4672 -0.3722 +41153TIP3 H135066 11.428 9.508 1.957 0.8220 -0.9567 0.5400 +41153TIP3 H235067 11.400 9.521 1.809 -0.7224 1.4780 0.9791 +41154TIP3 OH235068 4.364 7.958 23.043 0.2160 -0.8234 0.3490 +41154TIP3 H135069 4.377 7.868 23.015 1.0907 -0.7733 0.5409 +41154TIP3 H235070 4.315 7.951 23.125 -0.7010 -1.0614 -0.2138 +41155TIP3 OH235071 8.111 2.236 3.644 -0.2538 -0.4398 0.1066 +41155TIP3 H135072 8.169 2.260 3.572 -1.6066 -0.9935 -1.1985 +41155TIP3 H235073 8.131 2.144 3.661 0.8888 -0.0227 1.2900 +41156TIP3 OH235074 11.358 5.522 21.642 -0.0022 -0.1269 0.1252 +41156TIP3 H135075 11.417 5.597 21.642 -0.6853 0.4634 2.0582 +41156TIP3 H235076 11.415 5.446 21.649 0.6526 0.2369 -0.9647 +41157TIP3 OH235077 0.066 11.183 21.650 -0.8206 0.0952 0.3161 +41157TIP3 H135078 0.133 11.177 21.582 -0.3386 -0.0505 0.7923 +41157TIP3 H235079 0.113 11.162 21.731 -1.6459 -1.0018 0.5335 +41158TIP3 OH235080 7.879 0.443 20.877 -0.6528 -0.7513 -0.4560 +41158TIP3 H135081 7.814 0.372 20.878 -0.6804 -0.8593 -2.8692 +41158TIP3 H235082 7.963 0.398 20.871 -0.4889 -0.5868 0.5083 +41159TIP3 OH235083 7.005 5.676 2.667 -0.2770 -0.4300 -0.1794 +41159TIP3 H135084 7.069 5.605 2.680 0.6494 0.2236 -0.9988 +41159TIP3 H235085 6.937 5.659 2.732 0.0893 -1.8841 -0.1444 +41160TIP3 OH235086 3.089 10.779 2.292 -0.6038 0.0753 -0.2913 +41160TIP3 H135087 3.183 10.764 2.277 -0.3503 0.2696 1.0278 +41160TIP3 H235088 3.072 10.742 2.378 -2.1415 -1.4881 -1.1968 +41161TIP3 OH235089 1.473 5.241 23.116 -0.0390 0.2919 -0.0628 +41161TIP3 H135090 1.457 5.303 23.187 1.4467 1.4966 -0.7277 +41161TIP3 H235091 1.470 5.155 23.158 -1.1861 0.8370 1.0543 +41162TIP3 OH235092 6.223 7.575 3.476 0.4859 -0.4516 -0.8436 +41162TIP3 H135093 6.239 7.603 3.386 1.2431 1.7078 -0.0972 +41162TIP3 H235094 6.309 7.550 3.509 0.9397 2.3047 0.3389 +41163TIP3 OH235095 10.833 3.505 1.102 -0.5256 -0.3777 -0.7995 +41163TIP3 H135096 10.890 3.428 1.109 -0.0479 -0.0357 -0.8105 +41163TIP3 H235097 10.847 3.552 1.185 -1.4032 -0.6953 -0.4666 +41164TIP3 OH235098 10.534 10.730 20.011 0.2596 -0.1926 0.1877 +41164TIP3 H135099 10.578 10.806 19.973 0.3456 -0.2712 0.1321 +41164TIP3 H235100 10.604 10.678 20.050 0.2496 -0.4478 -0.1265 +41165TIP3 OH235101 5.240 4.277 23.470 -0.3878 -0.8656 0.1184 +41165TIP3 H135102 5.279 4.353 23.511 0.9665 -1.8299 0.6864 +41165TIP3 H235103 5.200 4.228 23.542 0.9609 -1.9492 0.1882 +41166TIP3 OH235104 10.742 7.521 3.190 0.0820 0.0793 -0.1563 +41166TIP3 H135105 10.800 7.595 3.210 0.4022 0.2184 -1.4980 +41166TIP3 H235106 10.664 7.536 3.244 0.6225 0.7627 0.4561 +41167TIP3 OH235107 9.124 9.759 21.543 0.2909 0.1190 0.5234 +41167TIP3 H135108 9.159 9.798 21.623 0.4254 0.4735 0.2924 +41167TIP3 H235109 9.058 9.821 21.513 -3.7054 -2.3440 3.1915 +41168TIP3 OH235110 10.590 2.421 21.603 0.6764 -0.5962 0.1772 +41168TIP3 H135111 10.554 2.431 21.691 -0.5082 1.3697 -0.4700 +41168TIP3 H235112 10.520 2.448 21.545 0.9060 -3.2981 -1.5207 +41169TIP3 OH235113 9.230 1.810 21.408 -0.3299 -0.2097 -0.1526 +41169TIP3 H135114 9.190 1.783 21.326 -0.6373 0.8211 -0.3614 +41169TIP3 H235115 9.316 1.769 21.409 -1.6625 -3.2786 0.7347 +41170TIP3 OH235116 7.061 9.755 21.486 -0.3155 -0.3884 0.0301 +41170TIP3 H135117 7.052 9.795 21.573 1.9808 0.7873 -0.1820 +41170TIP3 H235118 7.010 9.812 21.428 -0.6755 -0.3311 0.3971 +41171TIP3 OH235119 8.491 5.468 22.915 -0.6006 -0.4231 -0.3863 +41171TIP3 H135120 8.434 5.395 22.938 -1.5797 0.1570 -0.9159 +41171TIP3 H235121 8.580 5.436 22.933 -0.8089 -2.4829 -2.5600 +41172TIP3 OH235122 2.588 6.150 18.732 0.5562 -0.3923 -0.5648 +41172TIP3 H135123 2.603 6.089 18.803 -2.2216 -1.2986 -0.6633 +41172TIP3 H235124 2.611 6.102 18.653 -0.9097 -1.0975 -0.5850 +41173TIP3 OH235125 9.963 2.521 2.179 -0.6070 0.4079 -0.2666 +41173TIP3 H135126 10.026 2.593 2.186 -1.2741 0.9653 0.2015 +41173TIP3 H235127 9.989 2.460 2.249 0.4234 -0.1995 -1.1487 +41174TIP3 OH235128 11.450 9.533 21.825 0.0412 0.2108 -0.5468 +41174TIP3 H135129 11.542 9.515 21.844 0.3346 0.4087 -1.6808 +41174TIP3 H235130 11.425 9.465 21.762 -0.5343 0.2729 -0.3895 +41175TIP3 OH235131 1.098 6.255 4.033 -0.3136 -0.1600 -0.3952 +41175TIP3 H135132 1.017 6.204 4.022 -0.7304 0.3710 0.2076 +41175TIP3 H235133 1.153 6.200 4.089 -0.6369 -0.0919 -0.0091 +41176TIP3 OH235134 7.325 2.268 21.177 0.3967 0.3980 -0.5596 +41176TIP3 H135135 7.292 2.225 21.256 3.3086 1.9131 1.6669 +41176TIP3 H235136 7.408 2.223 21.158 -0.9422 -0.9963 -3.8672 +41177TIP3 OH235137 9.932 9.062 0.208 -0.2568 -0.2168 0.5463 +41177TIP3 H135138 9.901 8.987 0.158 -0.0650 0.2260 -0.2584 +41177TIP3 H235139 9.978 9.024 0.283 0.3225 -0.9205 -0.1472 +41178TIP3 OH235140 6.026 7.722 2.176 -0.4393 -0.4169 -0.5274 +41178TIP3 H135141 5.938 7.685 2.179 -0.6301 0.0048 -0.8010 +41178TIP3 H235142 6.040 7.756 2.265 -1.0544 0.6407 -0.8215 +41179TIP3 OH235143 8.650 5.493 3.181 -0.2601 -0.0494 -0.1732 +41179TIP3 H135144 8.641 5.587 3.165 0.8749 0.1878 0.4264 +41179TIP3 H235145 8.722 5.466 3.125 -1.2398 -0.8012 -1.1147 +41180TIP3 OH235146 2.121 10.760 1.806 -0.6390 -0.3583 -0.5919 +41180TIP3 H135147 2.176 10.745 1.729 1.4343 1.0120 0.5331 +41180TIP3 H235148 2.031 10.754 1.773 0.1713 -1.0847 -2.8338 +41181TIP3 OH235149 10.097 7.721 22.942 0.0164 -0.3884 -0.0955 +41181TIP3 H135150 10.017 7.725 22.995 -0.8535 2.8368 -1.3639 +41181TIP3 H235151 10.162 7.770 22.992 0.2941 -0.4803 -0.3631 +41182TIP3 OH235152 9.399 3.733 2.234 -1.0176 0.2804 0.4413 +41182TIP3 H135153 9.403 3.665 2.301 -1.2055 -1.0061 -0.8054 +41182TIP3 H235154 9.489 3.766 2.227 0.1779 -2.9205 -1.9069 +41183TIP3 OH235155 6.694 10.334 0.776 0.4492 0.0092 0.1935 +41183TIP3 H135156 6.675 10.246 0.745 0.8511 0.2008 -0.6289 +41183TIP3 H235157 6.707 10.324 0.870 -0.1739 -0.6933 0.2181 +41184TIP3 OH235158 2.562 2.830 21.461 -0.6188 0.9496 -0.1435 +41184TIP3 H135159 2.482 2.784 21.484 -1.0518 2.1180 0.8319 +41184TIP3 H235160 2.569 2.821 21.366 -1.4045 0.0644 -0.1298 +41185TIP3 OH235161 1.305 9.260 22.170 -0.1103 -0.3954 0.6182 +41185TIP3 H135162 1.238 9.322 22.142 -2.0826 -1.7621 2.0863 +41185TIP3 H235163 1.364 9.253 22.094 -1.8453 0.5317 -0.8879 +41186TIP3 OH235164 6.719 5.812 0.661 -0.1701 0.0620 -0.1499 +41186TIP3 H135165 6.719 5.799 0.566 1.2565 -2.2528 0.0690 +41186TIP3 H235166 6.628 5.799 0.687 -0.9792 2.7611 -1.3509 +41187TIP3 OH235167 6.458 9.070 1.952 -0.2123 -0.4169 0.0380 +41187TIP3 H135168 6.546 9.108 1.953 -0.0589 -0.5357 3.2690 +41187TIP3 H235169 6.400 9.143 1.971 -0.5805 -0.7160 0.0804 +41188TIP3 OH235170 3.195 3.062 22.336 0.0355 -0.6367 0.2798 +41188TIP3 H135171 3.102 3.042 22.344 0.3378 -1.8394 1.3813 +41188TIP3 H235172 3.221 3.088 22.425 0.1127 3.0565 -0.6689 +41189TIP3 OH235173 1.609 0.533 22.759 -0.2246 0.3962 0.6198 +41189TIP3 H135174 1.645 0.499 22.677 2.1132 0.2632 1.6273 +41189TIP3 H235175 1.560 0.611 22.733 1.6350 1.1555 -0.7709 +41190TIP3 OH235176 2.730 4.766 23.251 -0.2682 0.0528 0.5249 +41190TIP3 H135177 2.766 4.707 23.185 0.4622 0.7910 0.2344 +41190TIP3 H235178 2.808 4.802 23.295 -0.6669 1.3076 0.2257 +41191TIP3 OH235179 6.932 3.245 22.110 0.9773 -0.5914 -0.3583 +41191TIP3 H135180 6.988 3.323 22.116 0.7345 -0.4350 -0.0472 +41191TIP3 H235181 6.930 3.211 22.200 1.0651 -0.9441 -0.4895 +41192TIP3 OH235182 7.410 3.142 1.515 0.3993 -0.1261 -0.3804 +41192TIP3 H135183 7.327 3.180 1.541 0.6775 -0.4441 1.0723 +41192TIP3 H235184 7.476 3.190 1.566 0.8334 -1.8532 0.8245 +41193TIP3 OH235185 1.139 10.900 21.084 0.3418 -0.6984 0.3160 +41193TIP3 H135186 1.216 10.901 21.027 -0.8093 0.0337 -1.2903 +41193TIP3 H235187 1.144 10.983 21.131 -0.1937 -0.0071 -0.8247 +41194TIP3 OH235188 7.461 6.636 3.115 0.1549 0.2135 0.8165 +41194TIP3 H135189 7.533 6.696 3.135 0.7041 -0.0463 -0.2877 +41194TIP3 H235190 7.385 6.693 3.107 0.5901 0.7290 0.2100 +41195TIP3 OH235191 5.951 6.297 3.833 -0.5923 0.0074 -0.1631 +41195TIP3 H135192 5.890 6.299 3.907 -3.0074 0.7297 -2.0292 +41195TIP3 H235193 5.900 6.259 3.762 1.0183 1.0488 -1.9562 +41196TIP3 OH235194 7.336 1.225 0.027 -0.4931 -0.0565 -0.0221 +41196TIP3 H135195 7.413 1.281 0.035 0.5077 -1.5728 2.4582 +41196TIP3 H235196 7.368 1.147 -0.019 -0.5568 -0.5642 0.7536 +41197TIP3 OH235197 4.586 10.513 23.166 -0.2012 0.3498 0.0968 +41197TIP3 H135198 4.648 10.556 23.225 0.3552 0.7111 -0.7259 +41197TIP3 H235199 4.585 10.421 23.196 0.9297 0.2837 -0.0231 +41198TIP3 OH235200 7.756 4.340 22.114 -0.0368 -0.5584 -0.0068 +41198TIP3 H135201 7.757 4.271 22.181 -0.4925 -0.2232 0.3522 +41198TIP3 H235202 7.708 4.302 22.041 0.8844 -1.1058 -0.3458 +41199TIP3 OH235203 7.486 11.399 0.283 -0.2614 0.1151 0.9459 +41199TIP3 H135204 7.551 11.448 0.333 -0.1121 0.4547 0.4223 +41199TIP3 H235205 7.528 11.382 0.198 -1.5259 2.0181 -0.1283 +41200TIP3 OH235206 1.326 10.837 0.115 0.2321 -0.0627 0.2096 +41200TIP3 H135207 1.334 10.929 0.140 -0.6998 0.1305 -0.1471 +41200TIP3 H235208 1.403 10.821 0.060 0.2381 0.5996 0.0058 +41201TIP3 OH235209 8.689 11.044 22.630 0.6295 -0.0028 0.1650 +41201TIP3 H135210 8.748 11.117 22.612 0.9032 0.0122 1.0681 +41201TIP3 H235211 8.616 11.056 22.569 -0.0212 1.8173 1.2118 +41202TIP3 OH235212 3.782 4.524 2.016 0.3472 -0.5668 0.3701 +41202TIP3 H135213 3.759 4.475 2.095 -0.9773 -2.1579 -0.9256 +41202TIP3 H235214 3.708 4.582 2.001 0.2457 -0.8045 -0.0812 +41203TIP3 OH235215 6.131 1.324 3.145 0.8765 -0.2862 -0.1059 +41203TIP3 H135216 6.089 1.302 3.228 -0.8957 0.3486 -0.7912 +41203TIP3 H235217 6.159 1.415 3.156 1.3344 -0.4404 0.0453 +41204TIP3 OH235218 10.035 11.455 0.768 -0.0014 0.1065 0.3891 +41204TIP3 H135219 10.125 11.471 0.796 -0.1355 2.0097 -0.1122 +41204TIP3 H235220 9.991 11.421 0.846 -0.1286 4.2653 2.3914 +41205TIP3 OH235221 2.819 0.262 1.580 -0.4527 -0.1957 0.7526 +41205TIP3 H135222 2.772 0.179 1.572 -0.5291 -0.0095 -1.4945 +41205TIP3 H235223 2.750 0.328 1.580 -0.3155 -0.0161 -0.6859 +41206TIP3 OH235224 9.249 4.962 20.299 0.0444 0.1113 -0.7785 +41206TIP3 H135225 9.259 4.877 20.258 0.8639 0.3763 -1.1502 +41206TIP3 H235226 9.334 4.979 20.341 0.1181 1.0137 -1.2595 +41207TIP3 OH235227 10.499 3.154 22.749 -0.0167 -0.1125 0.6102 +41207TIP3 H135228 10.441 3.078 22.746 -0.7412 0.4580 -0.0188 +41207TIP3 H235229 10.533 3.161 22.660 1.6859 -0.9282 1.1431 +41208TIP3 OH235230 11.313 5.542 19.934 -0.0438 0.0412 0.4135 +41208TIP3 H135231 11.390 5.498 19.970 0.3990 0.9512 0.6092 +41208TIP3 H235232 11.267 5.577 20.011 -1.1791 -1.3073 0.3783 +41209TIP3 OH235233 2.397 3.354 23.369 0.0096 0.5291 -0.7742 +41209TIP3 H135234 2.489 3.373 23.386 0.1545 -0.1060 -0.8472 +41209TIP3 H235235 2.378 3.275 23.420 -0.9919 1.6666 0.7327 +41210TIP3 OH235236 0.549 9.409 21.083 0.2154 -0.0546 -0.1627 +41210TIP3 H135237 0.468 9.379 21.041 0.6648 -0.0734 -1.0306 +41210TIP3 H235238 0.526 9.418 21.176 -0.8965 0.3746 -0.4710 +41211TIP3 OH235239 10.954 4.685 0.173 -0.6447 0.3754 0.4078 +41211TIP3 H135240 10.860 4.696 0.156 -0.4910 0.5406 -0.3565 +41211TIP3 H235241 10.957 4.639 0.257 -1.4293 -0.3676 0.0486 +41212TIP3 OH235242 4.627 7.619 4.007 0.0633 0.5108 0.6730 +41212TIP3 H135243 4.540 7.649 4.036 0.0408 1.4065 -0.2399 +41212TIP3 H235244 4.615 7.599 3.914 0.9724 1.2926 0.3682 +41213TIP3 OH235245 2.028 1.485 22.396 -0.4138 0.2088 0.1476 +41213TIP3 H135246 1.977 1.525 22.468 2.3825 2.6715 0.9605 +41213TIP3 H235247 2.108 1.455 22.438 -0.1999 -1.5591 -1.4363 +41214TIP3 OH235248 10.478 9.921 22.224 -0.5181 0.1979 -0.1024 +41214TIP3 H135249 10.408 9.893 22.284 0.1015 -0.5091 0.3113 +41214TIP3 H235250 10.494 9.845 22.169 -0.3019 0.4684 -0.4134 +41215TIP3 OH235251 4.985 3.410 22.555 -0.5328 -0.4249 0.0401 +41215TIP3 H135252 4.939 3.387 22.636 -1.8463 -1.9963 -1.0701 +41215TIP3 H235253 5.042 3.335 22.537 -1.4721 -0.8613 -1.2948 +41216TIP3 OH235254 0.580 5.062 21.097 -0.2555 0.1869 -0.5581 +41216TIP3 H135255 0.548 4.997 21.160 -0.5937 -0.3173 -1.2435 +41216TIP3 H235256 0.673 5.041 21.087 0.1789 1.2313 0.9183 +41217TIP3 OH235257 4.782 8.719 23.257 0.1635 -0.2009 -0.2491 +41217TIP3 H135258 4.751 8.807 23.280 1.5013 0.2168 0.0048 +41217TIP3 H235259 4.837 8.732 23.180 2.8919 -0.3352 1.5666 +41218TIP3 OH235260 4.706 5.283 3.809 0.3017 0.1683 -0.2795 +41218TIP3 H135261 4.759 5.205 3.828 1.7944 1.1596 -0.2567 +41218TIP3 H235262 4.734 5.348 3.873 -0.8744 0.7699 -0.3425 +41219TIP3 OH235263 5.979 7.117 21.791 0.4122 0.0546 -0.8456 +41219TIP3 H135264 5.972 7.191 21.851 0.1640 0.1528 -0.9909 +41219TIP3 H235265 6.013 7.155 21.710 0.1897 0.0317 -0.9525 +41220TIP3 OH235266 6.026 4.348 0.844 0.1386 -0.1111 -0.3651 +41220TIP3 H135267 6.065 4.358 0.757 0.4555 1.8986 -0.0410 +41220TIP3 H235268 6.048 4.258 0.870 1.2104 -0.2986 -1.7865 +41221TIP3 OH235269 4.271 2.931 20.483 -0.4267 0.0942 -0.1235 +41221TIP3 H135270 4.332 2.968 20.420 0.6962 0.4617 1.1386 +41221TIP3 H235271 4.268 2.838 20.462 0.2268 0.1499 -0.4853 +41222TIP3 OH235272 5.414 8.582 1.578 -0.0519 -0.2680 0.1068 +41222TIP3 H135273 5.410 8.570 1.483 1.2737 2.0286 -0.3174 +41222TIP3 H235274 5.497 8.628 1.592 -1.1010 1.1180 2.1630 +41223TIP3 OH235275 0.985 11.158 23.517 -0.0250 -0.0948 -0.8376 +41223TIP3 H135276 0.904 11.186 23.561 0.4049 -0.8029 0.4376 +41223TIP3 H235277 1.008 11.075 23.558 0.8665 -0.3689 -1.8347 +41224TIP3 OH235278 5.106 1.051 21.771 -0.2098 -0.4450 -0.6207 +41224TIP3 H135279 5.090 1.118 21.705 2.1566 -0.5143 -1.3529 +41224TIP3 H235280 5.099 0.968 21.724 -0.8287 -0.6296 -0.2239 +41225TIP3 OH235281 5.259 1.246 23.481 0.1502 0.4307 -0.2469 +41225TIP3 H135282 5.216 1.205 23.556 -0.2815 -0.7612 -1.1209 +41225TIP3 H235283 5.313 1.315 23.520 0.2337 -0.3961 1.1937 +41226TIP3 OH235284 0.184 0.065 1.448 0.2233 -0.1556 -0.0600 +41226TIP3 H135285 0.228 0.102 1.524 -1.4174 -0.3906 1.0606 +41226TIP3 H235286 0.236 0.094 1.373 1.1357 1.1839 1.0514 +41227TIP3 OH235287 9.444 11.392 3.018 -0.5249 0.1505 -0.2831 +41227TIP3 H135288 9.508 11.327 2.991 0.6305 1.4695 -0.8010 +41227TIP3 H235289 9.447 11.460 2.950 -2.2757 0.3891 -0.1863 +41228TIP3 OH235290 0.266 11.116 3.443 -0.0313 0.7108 -0.1715 +41228TIP3 H135291 0.318 11.069 3.508 0.1031 0.4597 -0.4554 +41228TIP3 H235292 0.184 11.137 3.488 -0.4469 -0.5576 -0.2856 +41229TIP3 OH235293 10.460 5.382 21.584 0.0759 -0.0219 -0.0032 +41229TIP3 H135294 10.474 5.394 21.490 0.1953 -0.6958 -0.0818 +41229TIP3 H235295 10.485 5.465 21.624 1.0135 -0.0715 -0.4684 +41230TIP3 OH235296 3.599 4.280 3.728 0.3379 0.0277 0.0478 +41230TIP3 H135297 3.557 4.200 3.698 -0.3403 0.1912 0.5371 +41230TIP3 H235298 3.631 4.322 3.648 -0.7248 0.0521 -0.3808 +41231TIP3 OH235299 9.450 9.799 20.529 0.1972 0.3405 0.2360 +41231TIP3 H135300 9.428 9.713 20.564 -2.1347 1.0986 0.8323 +41231TIP3 H235301 9.429 9.860 20.599 -1.9508 1.6807 -1.4462 +41232TIP3 OH235302 6.031 3.897 2.520 0.3541 1.0409 -0.5499 +41232TIP3 H135303 6.112 3.847 2.508 0.6253 1.4581 -0.5247 +41232TIP3 H235304 5.972 3.864 2.452 -0.1624 -0.6504 0.6744 +41233TIP3 OH235305 1.176 7.618 21.956 -0.2370 0.7557 -0.5098 +41233TIP3 H135306 1.089 7.637 21.991 0.2785 1.5836 0.3915 +41233TIP3 H235307 1.205 7.540 22.004 -0.1380 0.9945 -0.1783 +41234TIP3 OH235308 4.233 5.565 3.686 -0.2980 0.1599 0.4337 +41234TIP3 H135309 4.220 5.594 3.776 1.8355 -0.5005 1.0242 +41234TIP3 H235310 4.154 5.592 3.640 -1.1033 1.2162 2.3254 +41235TIP3 OH235311 8.010 4.695 22.593 0.0140 -0.4260 -0.1692 +41235TIP3 H135312 7.987 4.787 22.581 -0.4337 -0.6053 -0.7140 +41235TIP3 H235313 8.019 4.685 22.688 -2.3226 -0.3784 0.1151 +41236TIP3 OH235314 7.450 5.789 22.898 0.6062 0.0339 0.2521 +41236TIP3 H135315 7.411 5.875 22.909 -0.1744 -0.4835 1.9004 +41236TIP3 H235316 7.516 5.783 22.967 0.6918 -0.6614 0.1220 +41237TIP3 OH235317 7.516 1.857 0.860 0.1524 0.2398 -0.2693 +41237TIP3 H135318 7.465 1.936 0.875 -0.5224 -0.1875 -0.2835 +41237TIP3 H235319 7.549 1.833 0.947 0.3701 0.5345 -0.2666 +41238TIP3 OH235320 1.913 8.126 3.762 -0.2622 -0.1418 -0.0842 +41238TIP3 H135321 1.839 8.166 3.717 0.0326 -0.3529 -0.7816 +41238TIP3 H235322 1.947 8.195 3.819 -1.8842 -0.4930 1.3680 +41239TIP3 OH235323 8.512 9.960 0.406 0.3997 -0.0264 0.1807 +41239TIP3 H135324 8.593 9.930 0.366 -0.1161 0.1457 -1.0519 +41239TIP3 H235325 8.452 9.886 0.395 0.3948 -0.1661 1.1128 +41240TIP3 OH235326 0.300 5.772 3.272 -0.0941 0.0701 -0.3694 +41240TIP3 H135327 0.325 5.861 3.299 -2.4234 0.7309 -0.1165 +41240TIP3 H235328 0.344 5.759 3.188 1.8315 0.6704 0.5014 +41241TIP3 OH235329 3.007 4.973 19.688 0.0484 1.1551 0.2243 +41241TIP3 H135330 2.940 4.954 19.623 -0.3906 1.2094 0.6576 +41241TIP3 H235331 3.018 4.891 19.736 0.0253 1.2517 0.3945 +41242TIP3 OH235332 8.272 11.556 2.705 0.1093 0.4815 0.2056 +41242TIP3 H135333 8.208 11.555 2.634 -0.8069 -1.8573 0.9401 +41242TIP3 H235334 8.353 11.585 2.664 -0.2375 -1.3372 -1.9978 +41243TIP3 OH235335 2.090 1.330 22.811 -0.2502 -0.7253 -0.0047 +41243TIP3 H135336 2.099 1.252 22.866 -1.3546 -0.0256 1.2060 +41243TIP3 H235337 2.015 1.311 22.755 -0.4349 -0.5756 0.1946 +41244TIP3 OH235338 7.054 8.177 1.545 -0.2787 -0.5304 0.0943 +41244TIP3 H135339 6.993 8.103 1.544 0.6978 -1.3594 -0.8474 +41244TIP3 H235340 7.140 8.137 1.557 0.1146 0.6092 1.2377 +41245TIP3 OH235341 11.407 11.354 2.276 0.6945 -0.3264 0.0219 +41245TIP3 H135342 11.367 11.271 2.303 0.2062 -0.7977 -1.9889 +41245TIP3 H235343 11.486 11.361 2.330 0.7767 -2.1399 0.2047 +41246TIP3 OH235344 4.611 8.148 2.510 0.5789 -0.0555 0.0384 +41246TIP3 H135345 4.538 8.192 2.555 0.7624 0.6165 -0.3227 +41246TIP3 H235346 4.644 8.212 2.448 1.5098 -0.3462 0.2172 +41247TIP3 OH235347 0.620 0.185 1.562 0.4136 0.9734 -0.4450 +41247TIP3 H135348 0.621 0.192 1.466 -0.4398 1.2665 -0.4400 +41247TIP3 H235349 0.660 0.266 1.592 -0.3130 1.3815 -0.5476 +41248TIP3 OH235350 10.662 11.073 2.313 -0.1848 0.3341 0.1723 +41248TIP3 H135351 10.694 11.141 2.372 0.4081 0.3771 -0.1913 +41248TIP3 H235352 10.664 11.114 2.226 -1.7468 0.5238 0.1885 +41249TIP3 OH235353 1.962 2.619 4.250 0.1345 -0.6471 0.3539 +41249TIP3 H135354 1.873 2.637 4.221 0.3135 0.2207 0.2858 +41249TIP3 H235355 2.010 2.700 4.229 1.0825 -1.3286 -0.2089 +41250TIP3 OH235356 5.418 4.208 19.783 0.4568 -0.5391 -0.2861 +41250TIP3 H135357 5.394 4.139 19.721 1.5075 -0.1532 -1.1586 +41250TIP3 H235358 5.340 4.264 19.787 0.9590 0.4913 -2.7715 +41251TIP3 OH235359 8.571 2.672 21.523 -0.5853 -0.2180 -0.1933 +41251TIP3 H135360 8.657 2.630 21.518 -0.1834 0.6754 -1.0766 +41251TIP3 H235361 8.568 2.710 21.611 0.3048 0.5026 -0.4559 +41252TIP3 OH235362 5.441 6.481 23.234 -0.1933 0.0804 0.3381 +41252TIP3 H135363 5.426 6.576 23.231 0.2027 0.1820 1.1495 +41252TIP3 H235364 5.353 6.443 23.232 -0.5086 0.5695 2.5642 +41253TIP3 OH235365 0.914 6.178 2.004 -0.4660 0.1356 0.5919 +41253TIP3 H135366 0.918 6.265 1.964 0.1398 -0.2441 -0.2386 +41253TIP3 H235367 0.916 6.118 1.929 2.2525 -0.6551 1.1647 +41254TIP3 OH235368 5.799 10.698 2.884 0.3379 -0.3480 -0.2697 +41254TIP3 H135369 5.866 10.742 2.936 1.5125 -0.5511 -1.5703 +41254TIP3 H235370 5.783 10.616 2.931 -0.5856 0.6316 1.2015 +41255TIP3 OH235371 0.347 11.074 22.173 -0.8045 -0.3555 -0.2249 +41255TIP3 H135372 0.430 11.080 22.126 -1.0334 -0.4053 -0.6480 +41255TIP3 H235373 0.354 10.995 22.226 -0.5391 -0.2976 -0.1742 +41256TIP3 OH235374 2.987 11.279 1.892 0.5296 0.0873 0.0162 +41256TIP3 H135375 3.023 11.313 1.974 -1.2720 0.6679 0.6113 +41256TIP3 H235376 3.045 11.314 1.825 1.6656 0.1381 0.9933 +41257TIP3 OH235377 7.043 3.949 2.395 -0.6675 0.2916 0.1486 +41257TIP3 H135378 6.948 3.937 2.395 -0.5715 -0.7201 1.6015 +41257TIP3 H235379 7.060 4.006 2.470 -0.0298 -0.4652 0.5832 +41258TIP3 OH235380 8.394 8.328 4.229 -0.2839 -1.0255 -0.0084 +41258TIP3 H135381 8.426 8.238 4.231 0.0224 -0.9439 -0.8400 +41258TIP3 H235382 8.309 8.324 4.272 -0.3176 -1.7329 -0.1209 +41259TIP3 OH235383 0.484 7.789 19.031 -0.2254 0.0194 0.0517 +41259TIP3 H135384 0.464 7.830 18.947 1.1941 -2.3020 -1.5398 +41259TIP3 H235385 0.399 7.774 19.072 -0.9045 1.9152 -0.5504 +41260TIP3 OH235386 7.696 4.578 21.345 0.1293 -0.3478 0.1890 +41260TIP3 H135387 7.709 4.516 21.416 1.1123 0.7824 1.0419 +41260TIP3 H235388 7.782 4.584 21.303 0.2288 0.8889 0.5266 +41261TIP3 OH235389 10.824 10.449 20.464 -0.2275 0.0549 0.6114 +41261TIP3 H135390 10.814 10.497 20.382 0.4469 -0.8102 0.0045 +41261TIP3 H235391 10.745 10.396 20.472 1.0224 -2.2403 -1.1188 +41262TIP3 OH235392 3.651 6.412 3.026 -0.0778 0.4049 0.7266 +41262TIP3 H135393 3.581 6.347 3.018 -2.1187 2.4242 0.9841 +41262TIP3 H235394 3.631 6.477 2.958 0.7380 1.7269 1.6987 +41263TIP3 OH235395 0.130 1.839 4.069 0.1392 0.2887 -0.3503 +41263TIP3 H135396 0.037 1.819 4.082 0.3167 0.4877 1.6094 +41263TIP3 H235397 0.171 1.753 4.057 -0.1933 0.1285 -0.3544 +41264TIP3 OH235398 0.984 7.317 22.003 0.7450 0.4897 0.1002 +41264TIP3 H135399 1.022 7.294 22.088 0.0217 -0.9891 0.0458 +41264TIP3 H235400 0.947 7.405 22.017 0.1496 0.0547 1.4950 +41265TIP3 OH235401 8.594 8.196 20.043 -0.3630 -0.0884 -0.2304 +41265TIP3 H135402 8.634 8.250 20.112 -0.3492 -0.8869 0.3998 +41265TIP3 H235403 8.630 8.109 20.057 0.3806 -0.0802 -1.8506 +41266TIP3 OH235404 4.680 9.967 0.986 -0.2593 0.4306 0.3257 +41266TIP3 H135405 4.655 9.877 0.965 -0.2516 0.3403 0.6973 +41266TIP3 H235406 4.627 9.989 1.063 1.0379 0.1095 1.3542 +41267TIP3 OH235407 2.183 8.340 23.253 0.2408 -0.2196 -0.0844 +41267TIP3 H135408 2.139 8.358 23.170 0.1498 -2.0863 -0.4909 +41267TIP3 H235409 2.128 8.273 23.295 2.0697 -1.8391 -0.1189 +41268TIP3 OH235410 4.653 5.870 21.746 0.0425 0.6524 0.5149 +41268TIP3 H135411 4.563 5.854 21.718 0.6157 -2.4688 0.0674 +41268TIP3 H235412 4.684 5.941 21.690 -1.1042 -0.5856 -1.8092 +41269TIP3 OH235413 2.026 6.594 3.344 -0.1087 0.2109 -0.1343 +41269TIP3 H135414 2.058 6.608 3.255 -2.0100 0.1216 -0.8716 +41269TIP3 H235415 1.938 6.632 3.345 0.2245 1.1240 2.0096 +41270TIP3 OH235416 9.472 11.166 20.959 -0.2299 -0.3645 0.7150 +41270TIP3 H135417 9.443 11.086 20.915 0.7492 0.2353 -1.1099 +41270TIP3 H235418 9.391 11.206 20.992 -1.2274 -0.1161 -1.8406 +41271TIP3 OH235419 9.107 3.045 21.807 -0.3454 -0.4733 -0.1598 +41271TIP3 H135420 9.080 2.980 21.871 0.7637 -0.2686 0.5367 +41271TIP3 H235421 9.192 3.014 21.776 -1.0941 -0.8630 -1.9623 +41272TIP3 OH235422 10.383 6.286 21.264 0.4776 -0.2592 -0.5125 +41272TIP3 H135423 10.471 6.304 21.229 -0.1836 0.4172 -1.9165 +41272TIP3 H235424 10.328 6.354 21.225 -0.4482 0.1492 1.4060 +41273TIP3 OH235425 7.591 10.162 22.024 0.3552 0.0650 0.4084 +41273TIP3 H135426 7.647 10.144 21.949 -0.9822 0.9349 -0.8424 +41273TIP3 H235427 7.546 10.080 22.041 -2.8041 0.8969 -2.7898 +41274TIP3 OH235428 4.599 6.468 4.572 -0.1755 0.5660 0.5746 +41274TIP3 H135429 4.604 6.461 4.477 -2.3101 1.0065 0.3862 +41274TIP3 H235430 4.524 6.524 4.589 0.7991 1.4021 2.5249 +41275TIP3 OH235431 10.153 3.956 20.683 -0.0985 0.5411 0.1420 +41275TIP3 H135432 10.157 3.867 20.649 -0.3454 0.4702 0.3036 +41275TIP3 H235433 10.157 4.012 20.605 -1.4449 0.3690 -0.0632 +41276TIP3 OH235434 10.543 9.448 1.046 -0.1391 0.0599 0.0645 +41276TIP3 H135435 10.449 9.428 1.054 0.3763 -2.5865 0.7203 +41276TIP3 H235436 10.570 9.466 1.136 0.0765 0.2144 -0.0340 +41277TIP3 OH235437 1.597 9.906 3.075 -0.3167 0.3806 -0.5669 +41277TIP3 H135438 1.633 9.888 2.988 0.7066 0.3296 -0.1470 +41277TIP3 H235439 1.505 9.883 3.068 -0.0351 -0.5679 -1.3547 +41278TIP3 OH235440 7.774 10.398 22.401 -0.5053 -0.0606 0.2984 +41278TIP3 H135441 7.819 10.467 22.451 0.8290 -0.0215 -0.8992 +41278TIP3 H235442 7.821 10.318 22.423 -1.1547 -0.3672 0.5911 +41279TIP3 OH235443 7.545 9.370 1.427 0.5309 -0.4765 -0.4448 +41279TIP3 H135444 7.608 9.434 1.460 1.3858 -1.7500 0.5053 +41279TIP3 H235445 7.530 9.396 1.336 0.2599 1.4881 0.1118 +41280TIP3 OH235446 0.154 7.457 3.415 -0.2135 0.0283 -0.2825 +41280TIP3 H135447 0.202 7.531 3.451 0.0843 -0.1192 -0.3731 +41280TIP3 H235448 0.210 7.381 3.433 -1.9565 -0.7078 2.8135 +41281TIP3 OH235449 3.247 1.149 2.692 -0.4006 0.0341 -0.1701 +41281TIP3 H135450 3.166 1.149 2.744 -0.4638 0.0547 -0.2676 +41281TIP3 H235451 3.233 1.081 2.626 -1.1024 1.2764 -1.3521 +41282TIP3 OH235452 6.097 10.492 22.302 0.2999 -0.2843 0.4940 +41282TIP3 H135453 6.175 10.447 22.268 0.2469 0.1126 -0.1576 +41282TIP3 H235454 6.130 10.577 22.330 0.0501 -0.0149 -0.0307 +41283TIP3 OH235455 11.412 7.625 1.844 0.1977 -0.4081 0.0526 +41283TIP3 H135456 11.461 7.676 1.779 0.0177 1.2662 1.1592 +41283TIP3 H235457 11.372 7.555 1.794 -0.4027 1.1532 -1.7852 +41284TIP3 OH235458 8.053 7.803 23.063 0.2115 0.0003 -0.1031 +41284TIP3 H135459 8.101 7.880 23.032 -0.4921 0.5213 0.0772 +41284TIP3 H235460 8.037 7.752 22.985 0.0433 0.4032 -0.3350 +41285TIP3 OH235461 0.373 3.293 1.035 0.5719 -0.1915 -0.0296 +41285TIP3 H135462 0.444 3.336 1.084 0.4814 -0.0577 -0.0154 +41285TIP3 H235463 0.297 3.349 1.050 0.2576 -0.8000 0.6585 +41286TIP3 OH235464 1.536 11.583 19.288 0.6061 -0.0096 -0.1556 +41286TIP3 H135465 1.547 11.488 19.289 1.1416 0.0274 2.2742 +41286TIP3 H235466 1.625 11.617 19.274 0.5956 0.1445 0.1531 +41287TIP3 OH235467 9.168 7.040 19.712 0.2211 0.4803 0.0145 +41287TIP3 H135468 9.102 6.992 19.761 1.0395 -0.6593 0.0530 +41287TIP3 H235469 9.125 7.121 19.685 -0.6197 0.5812 1.5702 +41288TIP3 OH235470 7.325 2.809 4.140 -0.2506 0.1550 -0.3105 +41288TIP3 H135471 7.261 2.770 4.199 0.0041 0.1923 -0.0053 +41288TIP3 H235472 7.409 2.796 4.184 -0.1368 0.8460 -0.3052 +41289TIP3 OH235473 11.061 1.312 2.332 0.5364 0.1060 0.5633 +41289TIP3 H135474 11.005 1.387 2.353 0.9076 -0.1228 2.4636 +41289TIP3 H235475 11.150 1.344 2.344 0.7332 -0.3257 0.2844 +41290TIP3 OH235476 4.035 8.725 20.725 0.1581 -0.2486 0.0681 +41290TIP3 H135477 3.968 8.670 20.766 -0.8949 -0.1542 -1.4508 +41290TIP3 H235478 4.036 8.804 20.779 0.2547 -0.9299 1.0928 +41291TIP3 OH235479 5.132 10.729 0.879 0.2209 -0.5080 0.2936 +41291TIP3 H135480 5.156 10.775 0.798 -0.4447 0.8204 0.8207 +41291TIP3 H235481 5.114 10.639 0.851 0.0202 -0.0741 -1.0357 +41292TIP3 OH235482 6.844 5.952 0.097 0.1231 -0.0853 0.0736 +41292TIP3 H135483 6.850 6.041 0.131 1.7472 0.4818 -1.5595 +41292TIP3 H235484 6.772 5.955 0.034 0.8273 0.3510 -0.7227 +41293TIP3 OH235485 8.112 6.049 3.455 0.5882 -0.0744 -0.7409 +41293TIP3 H135486 8.096 5.998 3.376 0.1373 -0.7562 -0.2234 +41293TIP3 H235487 8.202 6.027 3.480 0.1864 -1.1592 -0.1576 +41294TIP3 OH235488 10.430 8.205 3.124 0.1699 0.0509 -0.2779 +41294TIP3 H135489 10.390 8.221 3.039 0.5826 -0.7251 -0.6375 +41294TIP3 H235490 10.481 8.284 3.142 -0.9338 0.7430 -0.1477 +41295TIP3 OH235491 0.340 10.061 0.972 -0.1861 0.3753 -0.6206 +41295TIP3 H135492 0.434 10.081 0.975 -0.1812 0.3168 -0.3617 +41295TIP3 H235493 0.299 10.130 1.024 -0.0991 -0.6706 0.9253 +41296TIP3 OH235494 0.656 3.289 20.074 -0.4957 -0.5230 0.1895 +41296TIP3 H135495 0.636 3.249 19.990 -1.3482 -0.0432 0.1463 +41296TIP3 H235496 0.687 3.377 20.052 -2.0947 0.1333 0.4020 +41297TIP3 OH235497 2.203 5.787 2.654 -0.2631 0.2413 -0.0862 +41297TIP3 H135498 2.154 5.858 2.698 0.9829 1.7971 -1.0934 +41297TIP3 H235499 2.251 5.831 2.585 0.5340 -1.6475 -0.7873 +41298TIP3 OH235500 4.514 6.410 22.320 -1.0722 0.1056 0.1513 +41298TIP3 H135501 4.568 6.331 22.318 -0.2563 0.5647 1.7913 +41298TIP3 H235502 4.577 6.482 22.313 -1.4919 0.6368 1.5418 +41299TIP3 OH235503 8.621 0.997 2.227 -0.1695 0.3438 -0.6080 +41299TIP3 H135504 8.644 1.085 2.196 0.7925 0.2375 -0.2470 +41299TIP3 H235505 8.526 0.993 2.221 -0.1427 1.0107 -1.6897 +41300TIP3 OH235506 8.990 2.098 21.698 0.2431 0.4432 -0.5739 +41300TIP3 H135507 8.922 2.066 21.639 -1.2996 1.3701 0.6194 +41300TIP3 H235508 9.071 2.091 21.647 -0.7242 -0.6833 -2.0480 +41301TIP3 OH235509 6.163 0.129 2.273 -0.0310 0.0947 0.3873 +41301TIP3 H135510 6.176 0.149 2.180 -1.4177 -0.5397 0.0433 +41301TIP3 H235511 6.240 0.167 2.315 1.1324 -0.4748 -1.1225 +41302TIP3 OH235512 2.162 8.988 22.352 -0.6868 0.0390 0.3169 +41302TIP3 H135513 2.162 9.056 22.419 -1.6096 0.7301 -0.3583 +41302TIP3 H235514 2.187 9.033 22.271 0.6030 -0.8160 0.2090 +41303TIP3 OH235515 10.311 10.251 20.969 -0.0053 0.3921 0.1233 +41303TIP3 H135516 10.405 10.239 20.954 0.7188 1.1635 3.2860 +41303TIP3 H235517 10.295 10.342 20.943 0.6355 0.8957 1.3594 +41304TIP3 OH235518 4.197 11.687 23.118 0.0996 0.1192 0.1179 +41304TIP3 H135519 4.174 11.652 23.204 0.4868 -0.9237 -0.1784 +41304TIP3 H235520 4.199 11.609 23.061 -1.3963 0.9171 -1.1215 +41305TIP3 OH235521 1.867 8.261 1.655 -0.1721 0.0987 -0.0975 +41305TIP3 H135522 1.808 8.224 1.721 -2.4238 0.1264 -1.9571 +41305TIP3 H235523 1.830 8.346 1.634 -0.0014 -0.2363 -1.9368 +41306TIP3 OH235524 0.069 1.106 1.221 0.1078 -0.2872 0.2927 +41306TIP3 H135525 0.055 1.054 1.300 -0.9592 0.5983 0.7199 +41306TIP3 H235526 0.118 1.182 1.251 -2.4662 1.3474 0.6866 +41307TIP3 OH235527 10.380 5.560 0.673 -0.1761 -0.4079 0.3099 +41307TIP3 H135528 10.414 5.493 0.614 0.8318 0.2189 0.1529 +41307TIP3 H235529 10.370 5.515 0.757 1.7467 -0.4706 0.5539 +41308TIP3 OH235530 10.557 9.913 20.504 -0.5336 0.2925 -0.1574 +41308TIP3 H135531 10.520 9.960 20.578 -0.7039 -2.1084 1.3906 +41308TIP3 H235532 10.483 9.898 20.445 -1.1670 -0.7826 0.8795 +41309TIP3 OH235533 3.748 4.668 22.105 -0.0790 -0.1733 -0.1368 +41309TIP3 H135534 3.727 4.740 22.164 3.5774 0.3831 0.7410 +41309TIP3 H235535 3.759 4.710 22.020 -0.7483 -0.1870 -0.2317 +41310TIP3 OH235536 3.709 2.884 22.716 0.3182 -0.2840 -0.1262 +41310TIP3 H135537 3.731 2.828 22.642 -0.2531 -0.4544 -0.1725 +41310TIP3 H235538 3.613 2.884 22.719 0.3216 -1.7680 1.7280 +41311TIP3 OH235539 5.409 4.299 22.985 -0.4797 0.0611 0.0550 +41311TIP3 H135540 5.328 4.322 22.940 -0.0254 1.4176 -0.1080 +41311TIP3 H235541 5.440 4.220 22.940 -0.1382 1.2452 -1.9264 +41312TIP3 OH235542 10.587 9.355 22.847 -0.0445 -0.1715 0.0300 +41312TIP3 H135543 10.638 9.388 22.772 -0.1537 -0.4790 -0.1810 +41312TIP3 H235544 10.651 9.305 22.899 -0.2387 -0.9940 -0.5085 +41313TIP3 OH235545 8.463 10.519 0.820 -0.2012 -0.3213 -0.3596 +41313TIP3 H135546 8.406 10.586 0.783 -0.0093 0.6355 1.0191 +41313TIP3 H235547 8.421 10.436 0.796 -2.5157 0.3540 1.0901 +41314TIP3 OH235548 5.890 3.818 22.017 -0.0242 0.3334 0.3444 +41314TIP3 H135549 5.864 3.811 22.108 0.0219 0.9112 0.4075 +41314TIP3 H235550 5.820 3.870 21.976 -0.6179 -0.8610 -0.1973 +41315TIP3 OH235551 4.977 8.772 1.648 -0.0310 0.2226 -0.6465 +41315TIP3 H135552 4.962 8.855 1.604 -1.2476 0.0041 -0.6753 +41315TIP3 H235553 4.894 8.752 1.691 -0.3159 -1.7782 -2.0162 +41316TIP3 OH235554 8.808 2.955 0.195 -0.4119 0.5261 -0.1290 +41316TIP3 H135555 8.791 3.029 0.254 -0.9660 0.0064 0.3736 +41316TIP3 H235556 8.904 2.945 0.197 -0.3978 0.6977 0.4587 +41317TIP3 OH235557 10.361 1.655 1.327 -0.2227 -0.1980 0.3197 +41317TIP3 H135558 10.395 1.570 1.299 -1.3336 -1.4092 2.4379 +41317TIP3 H235559 10.289 1.673 1.267 1.5367 0.5323 -1.7263 +41318TIP3 OH235560 11.548 2.168 21.758 -0.2816 0.5360 -0.1838 +41318TIP3 H135561 11.595 2.243 21.721 1.3597 -1.3758 -2.2977 +41318TIP3 H235562 11.594 2.150 21.840 0.9371 0.3967 -0.8637 +41319TIP3 OH235563 2.215 0.337 22.313 -0.7120 -0.2141 0.3308 +41319TIP3 H135564 2.292 0.352 22.258 -1.8235 0.0320 -1.2351 +41319TIP3 H235565 2.224 0.399 22.385 0.7600 -0.4908 0.4180 +41320TIP3 OH235566 7.541 0.569 21.976 -0.0999 -0.0858 0.5461 +41320TIP3 H135567 7.469 0.592 21.917 -0.7518 -1.5273 0.7294 +41320TIP3 H235568 7.610 0.632 21.956 -0.5853 -0.0610 -1.2269 +41321TIP3 OH235569 0.999 1.607 23.490 -0.6076 -0.1216 -0.5252 +41321TIP3 H135570 1.018 1.697 23.465 -1.8558 1.5135 3.6376 +41321TIP3 H235571 0.906 1.595 23.468 -0.0176 -1.1207 -2.7017 +41322TIP3 OH235572 10.409 4.201 19.819 -0.6803 0.0661 0.4618 +41322TIP3 H135573 10.419 4.235 19.730 0.5685 1.7477 1.1928 +41322TIP3 H235574 10.325 4.155 19.818 -1.5273 1.5345 -1.1304 +41323TIP3 OH235575 2.372 4.145 18.985 -0.1623 0.9659 -0.3183 +41323TIP3 H135576 2.402 4.140 18.894 1.5764 -0.3840 0.2846 +41323TIP3 H235577 2.426 4.213 19.025 1.1554 -0.4716 0.4115 +41324TIP3 OH235578 5.178 10.851 0.654 -0.0231 0.6042 0.1557 +41324TIP3 H135579 5.154 10.786 0.587 2.8874 -0.3208 -0.1331 +41324TIP3 H235580 5.097 10.898 0.672 -1.4411 -0.7029 -2.2917 +41325TIP3 OH235581 3.509 2.429 22.214 -0.1630 0.0814 0.2109 +41325TIP3 H135582 3.465 2.466 22.137 -1.6951 -0.4640 0.8040 +41325TIP3 H235583 3.565 2.500 22.246 -1.5322 1.2284 0.1506 +41326TIP3 OH235584 7.179 4.767 3.373 0.1769 0.4540 0.2284 +41326TIP3 H135585 7.151 4.780 3.464 1.6785 -0.0559 0.7942 +41326TIP3 H235586 7.156 4.676 3.353 1.2245 0.0881 0.6354 +41327TIP3 OH235587 9.845 6.072 22.000 0.5945 -0.6639 0.3092 +41327TIP3 H135588 9.775 6.030 22.050 -1.6002 2.1050 -0.1240 +41327TIP3 H235589 9.901 6.113 22.067 -1.2857 1.4777 0.7169 +41328TIP3 OH235590 0.797 11.189 3.506 0.0195 0.5342 -0.3571 +41328TIP3 H135591 0.716 11.180 3.456 0.1807 2.2249 -0.9846 +41328TIP3 H235592 0.789 11.273 3.550 2.2356 1.7299 -2.0381 +41329TIP3 OH235593 3.227 9.164 23.272 -0.7395 -0.0604 0.3753 +41329TIP3 H135594 3.157 9.230 23.270 -1.4533 -0.8083 -1.0518 +41329TIP3 H235595 3.305 9.211 23.241 -0.8201 0.5370 1.0473 +41330TIP3 OH235596 9.962 10.776 21.681 -0.1421 -0.1527 0.3176 +41330TIP3 H135597 10.021 10.701 21.681 -0.7663 -0.6564 -0.0319 +41330TIP3 H235598 9.899 10.756 21.612 -0.6636 0.4157 0.6242 +41331TIP3 OH235599 9.781 7.820 3.243 0.8571 0.3424 -0.0616 +41331TIP3 H135600 9.860 7.865 3.213 1.3020 1.0737 2.0388 +41331TIP3 H235601 9.740 7.881 3.303 -0.5128 -0.6473 0.0566 +41332TIP3 OH235602 1.460 6.725 21.844 0.1778 0.2772 0.3130 +41332TIP3 H135603 1.368 6.748 21.858 -0.0972 -0.3323 -0.4074 +41332TIP3 H235604 1.485 6.774 21.766 -0.3720 -1.6287 -1.1468 +41333TIP3 OH235605 6.836 6.739 2.657 -0.1901 -0.1241 -0.0013 +41333TIP3 H135606 6.851 6.786 2.739 0.2001 1.3030 -0.8419 +41333TIP3 H235607 6.757 6.687 2.673 -0.8807 1.1233 0.8817 +41334TIP3 OH235608 2.274 2.395 21.791 0.3021 0.2753 -0.7492 +41334TIP3 H135609 2.270 2.428 21.881 -0.1439 -0.6160 -0.4294 +41334TIP3 H235610 2.223 2.458 21.740 -1.8814 -0.7040 0.1047 +41335TIP3 OH235611 7.603 4.817 1.950 0.0121 0.1279 0.7319 +41335TIP3 H135612 7.607 4.786 1.860 -0.1420 -1.7708 1.3252 +41335TIP3 H235613 7.536 4.885 1.949 0.0387 0.1558 -0.5851 +41336TIP3 OH235614 9.271 3.077 1.825 0.4080 0.0450 0.0480 +41336TIP3 H135615 9.316 3.091 1.908 0.1059 -1.7679 0.5497 +41336TIP3 H235616 9.320 3.131 1.762 2.0585 -0.3183 0.9588 +41337TIP3 OH235617 6.117 0.835 0.101 0.7372 0.7212 -0.3467 +41337TIP3 H135618 6.094 0.744 0.122 2.9844 0.2985 0.4987 +41337TIP3 H235619 6.125 0.878 0.186 -1.6791 2.1634 -0.7389 +41338TIP3 OH235620 6.736 6.508 19.740 -0.1177 -0.3026 0.5794 +41338TIP3 H135621 6.774 6.595 19.750 1.3925 -0.6844 -1.2096 +41338TIP3 H235622 6.654 6.523 19.692 -0.0320 0.1667 0.5722 +41339TIP3 OH235623 5.312 4.037 21.029 0.4575 0.5824 -0.2216 +41339TIP3 H135624 5.358 4.086 20.961 0.9989 1.8208 0.9836 +41339TIP3 H235625 5.338 4.080 21.111 -0.2085 -0.8303 0.7641 +41340TIP3 OH235626 5.478 4.301 0.996 0.0655 0.1874 0.3195 +41340TIP3 H135627 5.397 4.273 1.039 -0.1550 0.4413 0.0639 +41340TIP3 H235628 5.537 4.225 1.005 -0.9646 -0.8872 -1.5249 +41341TIP3 OH235629 9.459 9.020 3.306 0.3426 -0.1522 0.3169 +41341TIP3 H135630 9.525 8.951 3.312 0.1862 -0.3951 -0.6749 +41341TIP3 H235631 9.434 9.023 3.213 -0.2048 0.7200 0.4730 +41342TIP3 OH235632 8.240 5.887 20.123 0.4850 -0.3409 0.1288 +41342TIP3 H135633 8.202 5.808 20.085 2.1286 -0.5265 -1.2768 +41342TIP3 H235634 8.192 5.959 20.081 1.3628 -0.5720 -1.3299 +41343TIP3 OH235635 10.735 7.137 0.709 0.0223 -0.0266 -0.6570 +41343TIP3 H135636 10.647 7.173 0.699 -0.6339 -0.9130 1.3972 +41343TIP3 H235637 10.739 7.063 0.649 -1.2108 -0.9120 0.3081 +41344TIP3 OH235638 2.582 10.360 21.040 -0.2051 -0.2987 -0.9956 +41344TIP3 H135639 2.623 10.330 20.959 -0.8889 -1.5585 -0.9003 +41344TIP3 H235640 2.595 10.289 21.102 0.8238 0.8824 0.2111 +41345TIP3 OH235641 10.314 3.301 23.261 0.1190 0.0675 -0.6280 +41345TIP3 H135642 10.315 3.274 23.170 -0.7112 -0.6253 -0.4459 +41345TIP3 H235643 10.262 3.381 23.262 -0.4400 -0.2945 -0.6678 +41346TIP3 OH235644 5.952 7.873 22.356 0.1001 -0.2841 0.4308 +41346TIP3 H135645 6.011 7.940 22.320 -0.9084 0.2189 -0.3432 +41346TIP3 H235646 5.890 7.922 22.410 -0.8576 -0.5194 -0.4138 +41347TIP3 OH235647 10.617 8.527 20.470 0.0391 0.0508 -0.3821 +41347TIP3 H135648 10.572 8.467 20.529 -1.9871 1.5496 -0.2847 +41347TIP3 H235649 10.552 8.546 20.402 0.8361 1.6259 -0.7394 +41348TIP3 OH235650 0.175 9.741 1.363 -0.3602 0.2754 -0.4396 +41348TIP3 H135651 0.097 9.795 1.350 -1.4211 -1.1093 -0.0759 +41348TIP3 H235652 0.239 9.800 1.403 -1.2133 1.4313 -0.7158 +41349TIP3 OH235653 0.553 8.930 21.706 -0.0871 -0.2224 -0.1204 +41349TIP3 H135654 0.494 9.002 21.684 0.8995 0.6979 0.2266 +41349TIP3 H235655 0.606 8.917 21.628 -1.3361 -1.6866 -0.7865 +41350TIP3 OH235656 0.879 5.365 21.825 0.3308 0.0315 -0.1108 +41350TIP3 H135657 0.834 5.394 21.745 0.1634 1.2856 0.4186 +41350TIP3 H235658 0.812 5.369 21.893 0.6141 -0.4957 0.2020 +41351TIP3 OH235659 7.736 7.654 20.828 -0.0621 -0.3514 0.4122 +41351TIP3 H135660 7.805 7.700 20.780 -1.1135 -1.2246 -2.0938 +41351TIP3 H235661 7.656 7.701 20.804 -0.8345 -1.8971 -0.1368 +41352TIP3 OH235662 0.787 4.940 22.495 -0.0578 -0.0029 0.5121 +41352TIP3 H135663 0.762 5.007 22.559 1.2746 -0.9429 2.0713 +41352TIP3 H235664 0.879 4.959 22.475 -0.1637 -0.3521 -0.3473 +41353TIP3 OH235665 8.715 10.356 1.126 -0.0614 -0.2174 -0.0265 +41353TIP3 H135666 8.702 10.348 1.221 -0.8533 1.1964 -0.0026 +41353TIP3 H235667 8.657 10.290 1.088 -0.6098 -0.0049 0.4307 +41354TIP3 OH235668 10.079 8.045 3.479 -0.3387 -0.3482 -0.0718 +41354TIP3 H135669 10.128 8.084 3.551 -1.7865 -1.3376 1.5352 +41354TIP3 H235670 9.987 8.067 3.498 -0.6373 1.5157 -2.9920 +41355TIP3 OH235671 7.152 9.402 3.075 0.2590 0.1197 0.0674 +41355TIP3 H135672 7.169 9.488 3.037 0.3474 -0.2722 -0.8013 +41355TIP3 H235673 7.150 9.343 3.000 2.0332 -0.9302 0.8043 +41356TIP3 OH235674 3.943 4.284 1.911 0.0153 0.2757 -0.1028 +41356TIP3 H135675 3.940 4.277 1.816 2.3159 1.3100 -0.3169 +41356TIP3 H235676 3.882 4.354 1.932 1.5833 2.0615 -1.1618 +41357TIP3 OH235677 5.228 2.852 3.037 0.9454 0.2554 -0.7350 +41357TIP3 H135678 5.218 2.912 3.111 1.2439 -0.3295 -0.2183 +41357TIP3 H235679 5.318 2.822 3.042 1.0371 0.3714 -1.4697 +41358TIP3 OH235680 1.493 7.446 19.527 -0.1708 -0.2116 -0.6356 +41358TIP3 H135681 1.463 7.525 19.571 -2.0691 -1.0488 -0.3174 +41358TIP3 H235682 1.521 7.475 19.440 0.9346 1.0449 0.1110 +41359TIP3 OH235683 2.836 2.419 23.063 0.1890 -0.4720 0.2653 +41359TIP3 H135684 2.929 2.410 23.084 -0.0175 -0.0292 1.4379 +41359TIP3 H235685 2.823 2.514 23.055 0.2296 -0.5891 -1.8824 +41360TIP3 OH235686 8.829 6.626 2.781 0.4627 -0.5731 0.2210 +41360TIP3 H135687 8.827 6.641 2.686 -0.1435 1.3625 0.4944 +41360TIP3 H235688 8.742 6.652 2.811 0.6237 -1.2391 1.3114 +41361TIP3 OH235689 1.250 1.740 21.947 0.6594 -0.4494 0.4980 +41361TIP3 H135690 1.296 1.700 22.021 -0.1510 -1.3013 0.5635 +41361TIP3 H235691 1.318 1.757 21.882 1.2992 -0.1813 1.2202 +41362TIP3 OH235692 3.216 10.610 20.231 -0.0303 0.3970 0.1816 +41362TIP3 H135693 3.213 10.591 20.137 2.1556 -0.7659 0.3035 +41362TIP3 H235694 3.280 10.549 20.267 -2.4432 -0.7951 2.8664 +41363TIP3 OH235695 5.222 6.543 21.250 0.0738 -0.1623 -0.4838 +41363TIP3 H135696 5.261 6.610 21.307 -0.3671 0.6823 -1.1440 +41363TIP3 H235697 5.292 6.479 21.236 0.8576 0.7204 -0.7020 +41364TIP3 OH235698 1.644 2.227 1.865 -0.4486 0.3511 0.1014 +41364TIP3 H135699 1.588 2.160 1.904 -2.3721 1.5563 -0.5078 +41364TIP3 H235700 1.592 2.265 1.794 0.5632 2.4984 0.4209 +41365TIP3 OH235701 6.352 3.211 1.851 1.0514 0.3006 -0.2562 +41365TIP3 H135702 6.264 3.247 1.860 0.5289 -0.5651 -1.6394 +41365TIP3 H235703 6.388 3.256 1.774 1.5795 0.1812 -0.0816 +41366TIP3 OH235704 9.195 7.117 19.423 0.4916 -0.4070 0.1239 +41366TIP3 H135705 9.107 7.144 19.450 1.2294 0.8020 1.4302 +41366TIP3 H235706 9.191 7.021 19.421 -0.6986 -0.3855 0.6953 +41367TIP3 OH235707 10.399 0.019 1.833 -0.3798 0.4879 -0.2605 +41367TIP3 H135708 10.410 -0.075 1.848 0.7998 0.2295 -2.3521 +41367TIP3 H235709 10.460 0.060 1.894 -0.3928 -0.1348 0.1852 +41368TIP3 OH235710 6.919 4.230 4.076 0.3524 0.3969 0.1796 +41368TIP3 H135711 7.003 4.185 4.064 1.4315 2.2434 0.4318 +41368TIP3 H235712 6.885 4.196 4.159 0.7548 -0.4828 -0.0022 +41369TIP3 OH235713 5.795 10.142 1.384 0.1023 0.1034 -0.0822 +41369TIP3 H135714 5.812 10.205 1.454 0.0850 0.2021 -0.1680 +41369TIP3 H235715 5.718 10.093 1.414 -0.6866 0.9894 -0.6048 +41370TIP3 OH235716 10.805 2.802 20.489 0.2008 -0.6938 0.0616 +41370TIP3 H135717 10.900 2.807 20.479 -0.0207 1.1805 -1.6112 +41370TIP3 H235718 10.772 2.784 20.401 -1.1134 1.3116 0.0883 +41371TIP3 OH235719 5.820 9.720 2.180 0.2755 0.2440 -0.5223 +41371TIP3 H135720 5.854 9.761 2.100 -0.0575 -0.5890 -1.0981 +41371TIP3 H235721 5.776 9.792 2.226 2.4785 1.2827 0.0939 +41372TIP3 OH235722 1.700 6.457 21.594 0.2102 -0.0841 0.2192 +41372TIP3 H135723 1.626 6.511 21.566 0.3136 -0.5990 -1.1143 +41372TIP3 H235724 1.771 6.520 21.608 -0.4485 0.4130 1.5072 +41373TIP3 OH235725 0.146 2.584 23.209 0.0972 -0.5421 0.5238 +41373TIP3 H135726 0.236 2.608 23.188 0.0748 -1.6827 -0.9827 +41373TIP3 H235727 0.120 2.648 23.276 2.1604 -0.4776 1.3570 +41374TIP3 OH235728 10.283 7.474 3.330 0.1873 -0.6368 -0.6679 +41374TIP3 H135729 10.304 7.551 3.278 1.7506 -1.2275 -0.9768 +41374TIP3 H235730 10.356 7.466 3.392 -1.6232 0.0633 1.6865 +41375TIP3 OH235731 11.706 2.088 21.141 0.6868 -0.0402 0.2207 +41375TIP3 H135732 11.644 2.063 21.072 -1.8448 0.5128 2.1698 +41375TIP3 H235733 11.691 2.182 21.154 1.2063 -0.1075 1.4137 +41376TIP3 OH235734 1.130 5.287 0.476 -0.1123 0.5367 -0.4438 +41376TIP3 H135735 1.120 5.202 0.518 -1.4917 -0.4222 -2.5461 +41376TIP3 H235736 1.041 5.322 0.472 0.1672 1.1706 -1.3723 +41377TIP3 OH235737 11.549 8.562 3.312 0.0515 -0.3495 0.2253 +41377TIP3 H135738 11.581 8.523 3.230 0.6969 1.4987 -0.4458 +41377TIP3 H235739 11.615 8.538 3.377 -0.3030 -1.5629 0.1656 +41378TIP3 OH235740 11.381 1.848 0.622 -0.4145 -0.8195 0.3640 +41378TIP3 H135741 11.366 1.761 0.586 -1.6377 -1.1957 1.6855 +41378TIP3 H235742 11.401 1.903 0.546 -3.0137 -1.5305 -0.9372 +41379TIP3 OH235743 2.608 2.463 22.467 -0.2229 0.1687 0.3044 +41379TIP3 H135744 2.590 2.525 22.537 0.7287 1.1991 -0.3356 +41379TIP3 H235745 2.530 2.466 22.411 -0.1702 0.8029 0.2668 +41380TIP3 OH235746 7.877 6.115 20.928 0.1304 0.9519 -0.3276 +41380TIP3 H135747 7.869 6.043 20.866 -1.0357 -0.3593 1.2490 +41380TIP3 H235748 7.941 6.083 20.993 0.0673 1.5933 0.0594 +41381TIP3 OH235749 7.669 2.843 20.287 0.2937 -0.7370 -0.2923 +41381TIP3 H135750 7.635 2.924 20.326 0.7845 -0.0305 -1.2875 +41381TIP3 H235751 7.762 2.843 20.310 -0.0573 -2.0151 1.3305 +41382TIP3 OH235752 1.584 9.952 3.795 -0.1300 0.0720 0.2405 +41382TIP3 H135753 1.577 9.910 3.881 -2.1274 0.1680 0.1610 +41382TIP3 H235754 1.676 9.940 3.770 0.4272 -0.1932 2.2557 +41383TIP3 OH235755 10.323 9.969 1.296 -0.1339 0.1191 -0.4930 +41383TIP3 H135756 10.272 9.964 1.377 -0.4385 0.9506 -0.6275 +41383TIP3 H235757 10.350 9.878 1.280 -1.9068 -0.4323 -0.6269 +41384TIP3 OH235758 6.293 1.947 22.081 -0.1021 -0.6335 -0.2616 +41384TIP3 H135759 6.322 2.037 22.063 -0.3093 -0.6591 -0.7361 +41384TIP3 H235760 6.242 1.954 22.162 0.7576 -0.5008 0.2934 +41385TIP3 OH235761 9.697 11.241 1.157 0.3662 -0.4544 -0.2606 +41385TIP3 H135762 9.631 11.173 1.146 0.3711 -0.7160 1.1856 +41385TIP3 H235763 9.695 11.262 1.250 0.3885 1.5076 -0.6530 +41386TIP3 OH235764 8.266 3.503 20.512 0.0108 0.0227 0.2254 +41386TIP3 H135765 8.248 3.415 20.545 -3.0117 -0.6077 -2.6125 +41386TIP3 H235766 8.210 3.561 20.564 -0.6736 -0.2329 -0.2188 +41387TIP3 OH235767 3.354 2.871 22.019 -0.7852 0.0175 0.5261 +41387TIP3 H135768 3.398 2.812 21.958 -2.7592 0.8227 -1.8745 +41387TIP3 H235769 3.406 2.866 22.099 2.0057 -1.0832 -1.1916 +41388TIP3 OH235770 6.670 1.253 2.959 -0.0273 -0.3552 -0.8137 +41388TIP3 H135771 6.614 1.309 3.014 0.2341 -0.9567 0.0921 +41388TIP3 H235772 6.657 1.286 2.870 -0.7418 0.4162 -0.4399 +41389TIP3 OH235773 8.823 10.761 1.019 -0.6975 -0.4478 0.2588 +41389TIP3 H135774 8.811 10.692 0.953 1.9158 1.3347 -2.3025 +41389TIP3 H235775 8.793 10.841 0.977 0.4570 0.6692 1.4628 +41390TIP3 OH235776 5.432 6.702 0.227 0.3880 0.4958 -0.1232 +41390TIP3 H135777 5.523 6.693 0.256 0.6120 -0.2141 -1.0236 +41390TIP3 H235778 5.380 6.682 0.305 0.9860 1.7229 0.6302 +41391TIP3 OH235779 0.385 0.560 20.816 -0.0156 0.2377 -0.2205 +41391TIP3 H135780 0.480 0.547 20.818 0.3144 2.2562 -0.5552 +41391TIP3 H235781 0.366 0.608 20.896 -0.9854 -1.3382 0.5196 +41392TIP3 OH235782 4.426 6.410 2.231 -0.0632 0.1716 -0.6360 +41392TIP3 H135783 4.502 6.386 2.178 0.1671 2.6290 -1.5432 +41392TIP3 H235784 4.351 6.387 2.176 -0.1208 -3.0282 0.5920 +41393TIP3 OH235785 8.843 2.869 0.801 0.1751 0.0696 -0.0321 +41393TIP3 H135786 8.892 2.790 0.823 -0.2877 -0.5831 -1.2309 +41393TIP3 H235787 8.768 2.837 0.751 -0.0480 1.2622 -0.4859 +41394TIP3 OH235788 4.515 11.709 2.186 0.4616 0.3182 -0.0038 +41394TIP3 H135789 4.432 11.671 2.159 0.5226 0.2088 -0.0366 +41394TIP3 H235790 4.533 11.670 2.271 0.4055 0.4555 0.0715 +41395TIP3 OH235791 4.729 3.480 22.977 0.2579 -0.2995 0.7962 +41395TIP3 H135792 4.760 3.566 22.949 0.5517 0.0564 2.1682 +41395TIP3 H235793 4.634 3.486 22.977 0.2094 -0.5180 -0.7001 +41396TIP3 OH235794 3.793 9.452 21.462 -0.3839 0.1451 -1.5308 +41396TIP3 H135795 3.823 9.427 21.374 0.7009 -0.4295 -1.0162 +41396TIP3 H235796 3.809 9.374 21.515 -1.0434 0.4870 -0.8123 +41397TIP3 OH235797 5.420 2.777 0.036 0.7143 0.0585 0.1807 +41397TIP3 H135798 5.376 2.718 -0.026 -1.5548 2.6776 -0.9243 +41397TIP3 H235799 5.352 2.800 0.099 2.1067 0.0217 1.7630 +41398TIP3 OH235800 4.430 8.185 22.902 -0.2931 0.5079 0.4951 +41398TIP3 H135801 4.427 8.125 22.827 0.3860 1.3989 -0.2866 +41398TIP3 H235802 4.406 8.132 22.977 -0.1893 -0.6190 -0.2441 +41399TIP3 OH235803 2.515 6.720 4.381 -0.6610 -0.4587 -0.4220 +41399TIP3 H135804 2.546 6.650 4.439 0.5932 -0.4721 -1.0866 +41399TIP3 H235805 2.420 6.715 4.387 -0.5725 -0.6332 1.4226 +41400TIP3 OH235806 1.720 3.374 1.073 -0.3887 -0.7482 -0.0602 +41400TIP3 H135807 1.749 3.321 1.147 -2.3881 -2.6785 -0.5544 +41400TIP3 H235808 1.659 3.436 1.111 -0.0155 -0.5085 0.1555 +41401TIP3 OH235809 6.769 7.811 1.375 0.0917 0.5198 -0.6946 +41401TIP3 H135810 6.840 7.832 1.315 1.1242 -1.7591 -0.4023 +41401TIP3 H235811 6.790 7.858 1.456 2.6891 -1.8979 0.1948 +41402TIP3 OH235812 9.841 4.376 22.069 0.2452 -0.0893 0.7560 +41402TIP3 H135813 9.846 4.429 22.149 -0.5156 -0.6567 1.1898 +41402TIP3 H235814 9.748 4.368 22.052 0.4042 -0.0318 -0.1586 +41403TIP3 OH235815 6.603 10.879 20.724 0.5049 0.5491 0.1457 +41403TIP3 H135816 6.575 10.826 20.650 1.0086 0.6036 -0.0902 +41403TIP3 H235817 6.666 10.823 20.771 2.0499 1.3997 -0.8452 +41404TIP3 OH235818 10.597 9.483 3.985 0.4714 -0.7649 0.3575 +41404TIP3 H135819 10.627 9.405 3.938 2.1093 0.9157 -1.6113 +41404TIP3 H235820 10.677 9.523 4.018 0.2884 2.2448 -2.3771 +41405TIP3 OH235821 1.377 6.255 0.315 -0.2457 0.4127 0.1375 +41405TIP3 H135822 1.333 6.309 0.380 -2.2610 -1.2856 0.2740 +41405TIP3 H235823 1.409 6.180 0.365 -0.3383 -0.0964 -0.5571 +41406TIP3 OH235824 5.657 7.276 3.244 0.0719 -0.1304 0.5266 +41406TIP3 H135825 5.571 7.244 3.272 -0.2792 0.3431 0.0244 +41406TIP3 H235826 5.711 7.273 3.323 -0.2020 -1.0977 0.6897 +41407TIP3 OH235827 11.324 2.779 21.271 0.3609 0.0825 -0.1029 +41407TIP3 H135828 11.264 2.786 21.197 1.3557 -0.7868 -1.0206 +41407TIP3 H235829 11.399 2.832 21.247 1.3370 -1.3681 -0.4088 +41408TIP3 OH235830 2.612 5.180 1.506 -0.3025 0.1680 -0.1207 +41408TIP3 H135831 2.638 5.267 1.474 -0.4106 0.5414 0.8008 +41408TIP3 H235832 2.668 5.164 1.582 -0.1229 -0.6749 -0.4140 +41409TIP3 OH235833 4.940 6.173 4.482 -0.1711 0.2946 -0.0367 +41409TIP3 H135834 4.931 6.089 4.527 -0.3354 0.3512 0.0357 +41409TIP3 H235835 4.940 6.152 4.389 0.3834 0.1532 -0.0124 +41410TIP3 OH235836 10.699 8.463 1.531 -0.0804 0.3169 0.2323 +41410TIP3 H135837 10.610 8.476 1.499 0.0470 0.7676 0.0536 +41410TIP3 H235838 10.697 8.492 1.623 -0.2050 -0.0195 0.3347 +41411TIP3 OH235839 9.931 9.426 0.170 0.0356 0.3005 0.2475 +41411TIP3 H135840 9.969 9.345 0.136 -0.5524 1.0172 -2.3646 +41411TIP3 H235841 9.990 9.495 0.141 -0.6095 0.9921 0.5340 +41412TIP3 OH235842 4.781 5.677 20.302 -0.1108 -0.5392 0.3848 +41412TIP3 H135843 4.771 5.635 20.388 1.0705 -1.7884 -0.0601 +41412TIP3 H235844 4.860 5.638 20.265 -0.1214 0.6094 -0.9285 +41413TIP3 OH235845 6.267 8.242 20.634 0.0479 -0.0911 -0.7781 +41413TIP3 H135846 6.262 8.330 20.597 2.0286 0.3958 -0.0165 +41413TIP3 H235847 6.337 8.199 20.585 1.4382 -0.0661 1.0874 +41414TIP3 OH235848 10.544 2.726 3.351 0.5376 -0.5587 -0.1566 +41414TIP3 H135849 10.545 2.815 3.387 0.5188 0.5733 -2.7640 +41414TIP3 H235850 10.451 2.700 3.355 0.0072 0.8329 -2.2190 +41415TIP3 OH235851 0.214 9.438 3.287 0.5964 -0.1920 -0.3023 +41415TIP3 H135852 0.177 9.493 3.218 1.3586 -1.3567 -1.6875 +41415TIP3 H235853 0.301 9.475 3.302 0.9973 -0.8139 -1.0294 +41416TIP3 OH235854 5.443 7.719 2.585 -0.2453 -0.0518 0.3184 +41416TIP3 H135855 5.470 7.683 2.669 -0.7594 0.6022 0.7714 +41416TIP3 H235856 5.362 7.766 2.604 -0.2361 0.3031 -0.4927 +41417TIP3 OH235857 5.246 3.210 3.708 0.1298 -0.5823 -0.0808 +41417TIP3 H135858 5.278 3.210 3.617 -0.1020 0.6392 -0.1767 +41417TIP3 H235859 5.196 3.291 3.715 -0.0557 -0.7932 1.0776 +41418TIP3 OH235860 9.666 0.002 1.814 0.2118 0.0372 0.4370 +41418TIP3 H135861 9.751 0.046 1.820 0.1027 0.4315 -0.6721 +41418TIP3 H235862 9.635 -0.002 1.904 0.0727 2.5486 0.5626 +41419TIP3 OH235863 8.328 4.484 21.941 -0.3913 -0.3796 0.2319 +41419TIP3 H135864 8.410 4.489 21.991 0.9064 -1.3886 -1.6875 +41419TIP3 H235865 8.284 4.567 21.960 2.0027 1.1001 -0.1880 +41420TIP3 OH235866 4.375 2.209 0.787 -0.7237 0.5190 0.2116 +41420TIP3 H135867 4.346 2.295 0.756 -0.8017 0.4509 0.0978 +41420TIP3 H235868 4.301 2.151 0.772 -1.0671 0.6540 1.2649 +41421TIP3 OH235869 11.406 7.840 2.775 0.8131 0.6271 0.0622 +41421TIP3 H135870 11.311 7.831 2.770 0.7654 0.7596 0.6834 +41421TIP3 H235871 11.440 7.755 2.747 0.5075 0.4792 0.1392 +41422TIP3 OH235872 3.285 9.238 22.617 0.2396 0.0608 0.2178 +41422TIP3 H135873 3.366 9.244 22.566 0.0824 -0.1152 -0.0533 +41422TIP3 H235874 3.217 9.217 22.553 0.0279 -0.0920 0.4903 +41423TIP3 OH235875 2.643 10.242 22.177 -0.4970 0.6092 0.3235 +41423TIP3 H135876 2.689 10.271 22.098 -0.9189 1.1566 0.2759 +41423TIP3 H235877 2.705 10.257 22.248 1.2038 -2.8679 -0.1829 +41424TIP3 OH235878 3.508 4.618 2.194 -0.1764 -0.1272 0.3560 +41424TIP3 H135879 3.519 4.712 2.179 1.6635 -0.7542 -3.3168 +41424TIP3 H235880 3.497 4.581 2.106 -0.2892 -3.4429 1.6324 +41425TIP3 OH235881 0.223 6.578 4.235 0.3039 0.7201 0.2519 +41425TIP3 H135882 0.295 6.606 4.292 1.9287 -0.8986 -0.8876 +41425TIP3 H235883 0.232 6.632 4.157 0.3233 0.5022 0.1010 +41426TIP3 OH235884 7.775 9.745 1.928 -0.1797 0.2655 -0.2836 +41426TIP3 H135885 7.791 9.767 2.020 2.7936 -0.7267 -0.4383 +41426TIP3 H235886 7.780 9.828 1.882 -3.6977 1.0672 0.5642 +41427TIP3 OH235887 6.926 10.896 0.138 0.3038 0.0533 0.3376 +41427TIP3 H135888 7.002 10.905 0.080 -1.5166 2.9280 -1.8699 +41427TIP3 H235889 6.916 10.982 0.178 -0.9130 -0.7102 1.7544 +41428TIP3 OH235890 7.879 0.453 2.365 -0.5145 0.1294 0.4401 +41428TIP3 H135891 7.893 0.358 2.357 -1.7553 0.0543 -1.7609 +41428TIP3 H235892 7.925 0.477 2.445 0.7566 -2.1515 0.4998 +41429TIP3 OH235893 7.944 3.792 3.073 -0.7337 -0.7453 -0.4733 +41429TIP3 H135894 7.984 3.705 3.083 3.8168 1.0350 -1.0001 +41429TIP3 H235895 7.867 3.789 3.130 0.1575 -4.5420 0.8463 +41430TIP3 OH235896 3.087 2.645 22.160 -0.3225 -0.1329 -0.1637 +41430TIP3 H135897 3.066 2.675 22.072 -0.1352 -0.7392 -0.4216 +41430TIP3 H235898 3.002 2.623 22.199 -0.4534 0.6488 0.0050 +41431TIP3 OH235899 9.486 6.290 23.262 -0.8900 0.7997 -0.4249 +41431TIP3 H135900 9.566 6.272 23.310 -1.4820 -1.9425 -0.3519 +41431TIP3 H235901 9.415 6.271 23.323 -1.6214 -0.3299 -1.5682 +41432TIP3 OH235902 9.021 5.990 1.883 0.2937 -0.4448 -0.0841 +41432TIP3 H135903 9.105 6.036 1.882 0.4425 -0.5464 2.0800 +41432TIP3 H235904 9.009 5.964 1.975 -2.3609 0.0310 -0.2212 +41433TIP3 OH235905 2.072 11.655 22.849 -0.0244 -0.0680 0.1180 +41433TIP3 H135906 2.153 11.618 22.885 1.3007 1.1830 -1.3865 +41433TIP3 H235907 2.020 11.579 22.823 1.5790 -0.9325 -0.7197 +41434TIP3 OH235908 4.517 8.690 21.720 -0.3779 0.2068 0.4837 +41434TIP3 H135909 4.462 8.744 21.777 -1.8129 -1.5092 0.8018 +41434TIP3 H235910 4.554 8.624 21.778 1.7520 1.0689 0.1885 +41435TIP3 OH235911 6.371 4.983 23.072 -0.2681 0.4807 -0.2645 +41435TIP3 H135912 6.367 4.916 23.004 0.9740 0.6596 -0.5435 +41435TIP3 H235913 6.383 4.935 23.153 2.8348 0.3556 -0.6860 +41436TIP3 OH235914 3.409 2.336 0.957 -0.6514 0.3085 0.2993 +41436TIP3 H135915 3.464 2.282 1.014 -0.8492 0.0734 0.2700 +41436TIP3 H235916 3.322 2.333 0.996 -0.9410 -0.3941 -0.3675 +41437TIP3 OH235917 2.864 10.819 3.716 -0.3352 0.0303 0.4210 +41437TIP3 H135918 2.923 10.843 3.645 -0.7167 2.3872 0.8051 +41437TIP3 H235919 2.847 10.902 3.761 -3.0146 -0.7687 1.0295 +41438TIP3 OH235920 7.763 2.591 21.556 -0.5641 -0.3119 -0.2428 +41438TIP3 H135921 7.763 2.620 21.465 1.8419 0.6546 -0.0075 +41438TIP3 H235922 7.763 2.671 21.608 3.2237 -0.5812 0.4603 +41439TIP3 OH235923 5.594 5.590 23.521 -0.7941 0.2705 0.0808 +41439TIP3 H135924 5.674 5.602 23.469 -0.8278 0.6834 0.1171 +41439TIP3 H235925 5.585 5.496 23.529 -0.8759 0.1953 -0.7889 +41440TIP3 OH235926 4.857 2.328 1.769 0.5165 -0.6962 0.0420 +41440TIP3 H135927 4.832 2.414 1.735 1.9938 -0.0436 0.5677 +41440TIP3 H235928 4.777 2.275 1.760 -1.0236 1.2553 1.5318 +41441TIP3 OH235929 5.095 7.698 1.870 -0.0940 -0.1336 -0.2728 +41441TIP3 H135930 5.093 7.790 1.897 0.1820 0.1730 -1.2214 +41441TIP3 H235931 5.015 7.660 1.907 -1.4276 1.0716 -1.7331 +41442TIP3 OH235932 2.764 5.237 20.321 0.2500 -0.2796 0.1554 +41442TIP3 H135933 2.755 5.266 20.412 0.6822 -0.9940 0.4409 +41442TIP3 H235934 2.802 5.312 20.276 -0.5210 0.2887 0.4312 +41443TIP3 OH235935 7.016 6.966 22.451 0.3300 -0.0887 0.0745 +41443TIP3 H135936 6.998 6.873 22.444 0.9679 -0.2873 0.9141 +41443TIP3 H235937 6.930 7.007 22.456 0.0530 -0.6781 0.1971 +41444TIP3 OH235938 5.425 7.815 1.184 -0.0432 0.3015 -0.0991 +41444TIP3 H135939 5.359 7.874 1.148 -0.1562 0.2619 0.0425 +41444TIP3 H235940 5.377 7.761 1.247 0.0007 -0.1359 -0.4409 +41445TIP3 OH235941 5.990 8.161 0.457 0.3134 -0.0956 0.4755 +41445TIP3 H135942 5.982 8.121 0.544 -0.4555 0.4130 0.6492 +41445TIP3 H235943 6.071 8.212 0.461 0.7929 -0.8502 0.5669 +41446TIP3 OH235944 9.106 2.975 1.178 -0.3473 0.1340 0.1280 +41446TIP3 H135945 9.177 2.917 1.152 -0.0204 0.2354 0.7651 +41446TIP3 H235946 9.028 2.938 1.137 -0.6346 -2.3597 2.6415 +41447TIP3 OH235947 2.491 1.470 22.343 0.4921 0.0431 0.1286 +41447TIP3 H135948 2.503 1.485 22.250 -1.7481 -1.2626 -0.4549 +41447TIP3 H235949 2.535 1.386 22.360 -0.9770 -0.8446 -0.2919 +41448TIP3 OH235950 11.586 7.961 22.412 0.0985 -0.0672 0.1905 +41448TIP3 H135951 11.599 8.056 22.406 1.3507 -0.1549 1.1325 +41448TIP3 H235952 11.615 7.928 22.327 -1.5630 0.4843 -0.6308 +41449TIP3 OH235953 8.501 0.256 0.270 -0.3764 -0.2040 0.1437 +41449TIP3 H135954 8.516 0.349 0.284 -0.2855 -0.1270 -0.4264 +41449TIP3 H235955 8.414 0.240 0.305 0.2712 -0.2715 1.8079 +41450TIP3 OH235956 10.601 4.747 1.663 -0.5251 -0.3443 0.4437 +41450TIP3 H135957 10.696 4.764 1.656 -0.4637 0.2541 2.2773 +41450TIP3 H235958 10.575 4.724 1.574 0.7964 2.3677 -0.7744 +41451TIP3 OH235959 5.207 2.520 2.183 0.8511 -0.2962 0.2008 +41451TIP3 H135960 5.224 2.570 2.104 1.7628 -0.2380 0.4214 +41451TIP3 H235961 5.113 2.501 2.180 1.0412 -1.1290 -1.3828 +41452TIP3 OH235962 3.808 7.966 22.738 0.3071 0.6050 0.2564 +41452TIP3 H135963 3.773 7.935 22.821 0.5152 0.2127 0.2005 +41452TIP3 H235964 3.862 7.894 22.706 -0.1841 0.5452 -0.4695 +41453TIP3 OH235965 7.419 5.607 2.861 0.0994 -0.1628 -0.1990 +41453TIP3 H135966 7.450 5.615 2.771 -0.3353 0.4312 -0.3019 +41453TIP3 H235967 7.388 5.517 2.867 0.2496 -0.2452 -0.6086 +41454TIP3 OH235968 10.197 5.136 0.048 0.0262 0.2064 0.4845 +41454TIP3 H135969 10.291 5.153 0.045 0.3620 -1.5673 -0.6638 +41454TIP3 H235970 10.176 5.102 -0.039 -1.3906 -0.7105 1.1517 +41455TIP3 OH235971 8.614 0.828 3.738 0.1888 -0.6107 -0.1204 +41455TIP3 H135972 8.680 0.804 3.802 -0.8479 -0.7104 0.9489 +41455TIP3 H235973 8.550 0.757 3.741 -0.8021 0.2604 0.0868 +41456TIP3 OH235974 6.126 6.344 21.263 0.1593 0.3055 -0.2649 +41456TIP3 H135975 6.125 6.440 21.264 -0.7116 0.2988 0.7772 +41456TIP3 H235976 6.153 6.321 21.174 -0.2916 1.5115 -0.7198 +41457TIP3 OH235977 7.897 10.612 2.773 -0.3394 0.5814 0.2703 +41457TIP3 H135978 7.982 10.572 2.755 -0.4161 -0.2937 1.7344 +41457TIP3 H235979 7.865 10.640 2.687 -0.3717 -2.6505 -0.9115 +41458TIP3 OH235980 1.031 5.639 21.584 0.3586 0.3953 0.3646 +41458TIP3 H135981 1.022 5.667 21.675 0.9633 -0.8454 0.8459 +41458TIP3 H235982 1.117 5.595 21.582 0.5697 0.8473 -0.9241 +41459TIP3 OH235983 9.156 6.904 2.306 -0.5820 0.8383 -0.0394 +41459TIP3 H135984 9.152 6.989 2.263 -1.1778 1.0243 0.3600 +41459TIP3 H235985 9.243 6.870 2.287 -0.4197 1.4459 -0.3775 +41460TIP3 OH235986 2.595 1.782 21.797 -0.0898 0.1986 -0.3582 +41460TIP3 H135987 2.680 1.738 21.808 -0.7534 -1.3437 -1.1231 +41460TIP3 H235988 2.593 1.808 21.705 -0.9336 -0.8990 -0.6711 +41461TIP3 OH235989 7.081 11.363 4.143 -0.3433 -0.2088 -0.3877 +41461TIP3 H135990 7.053 11.307 4.215 -0.2989 -0.0678 -0.2612 +41461TIP3 H235991 7.176 11.373 4.156 -0.7578 2.4696 1.4308 +41462TIP3 OH235992 10.012 10.061 23.435 0.3615 0.0720 -0.4335 +41462TIP3 H135993 10.092 10.095 23.473 1.3721 -0.9220 -1.5987 +41462TIP3 H235994 9.948 10.132 23.446 1.4363 0.9462 0.3405 +41463TIP3 OH235995 10.400 4.075 0.626 0.4563 0.0150 -0.3260 +41463TIP3 H135996 10.346 3.996 0.620 0.1109 0.3715 -2.6394 +41463TIP3 H235997 10.485 4.044 0.657 -0.2007 -0.9649 0.5735 +41464TIP3 OH235998 1.170 2.340 2.743 -0.0878 0.2688 0.4284 +41464TIP3 H135999 1.127 2.308 2.664 -1.9761 -1.2955 1.9807 +41464TIP3 H236000 1.174 2.435 2.730 -1.2971 0.1643 -1.1080 +41465TIP3 OH236001 7.539 6.270 3.901 0.2278 0.1527 0.3691 +41465TIP3 H136002 7.564 6.178 3.912 -0.6896 -0.2236 -0.4855 +41465TIP3 H236003 7.561 6.289 3.810 2.8411 1.6037 1.1898 +41466TIP3 OH236004 9.522 11.260 0.176 -0.3200 -0.0522 0.2252 +41466TIP3 H136005 9.546 11.252 0.269 -2.0757 1.1052 0.8220 +41466TIP3 H236006 9.606 11.262 0.130 0.5696 -2.5967 1.5608 +41467TIP3 OH236007 1.567 4.381 19.775 -0.2403 0.0512 -0.1389 +41467TIP3 H136008 1.510 4.421 19.841 1.4851 0.1287 1.3897 +41467TIP3 H236009 1.540 4.422 19.692 -1.9289 0.5520 0.6054 +41468TIP3 OH236010 0.163 4.975 3.288 0.4550 -0.9516 -0.1149 +41468TIP3 H136011 0.130 5.047 3.234 0.1474 -0.6007 0.5343 +41468TIP3 H236012 0.130 4.994 3.376 1.4711 -1.1939 0.3231 +41469TIP3 OH236013 4.098 5.717 20.919 0.0682 -0.2268 -0.1684 +41469TIP3 H136014 4.151 5.637 20.923 1.2169 0.5616 1.1901 +41469TIP3 H236015 4.133 5.772 20.989 -1.0069 1.2920 -0.7908 +41470TIP3 OH236016 3.248 4.504 0.603 0.2099 0.2584 0.0790 +41470TIP3 H136017 3.231 4.524 0.511 1.2431 1.0823 0.0529 +41470TIP3 H236018 3.212 4.416 0.615 -0.4199 0.3547 -0.9664 +41471TIP3 OH236019 0.259 10.137 3.687 -0.4444 0.1207 -0.6148 +41471TIP3 H136020 0.229 10.087 3.611 2.4628 -1.8163 -0.6376 +41471TIP3 H236021 0.289 10.071 3.749 -2.5600 1.6570 2.2830 +41472TIP3 OH236022 5.237 6.716 20.824 0.4159 0.3239 0.4776 +41472TIP3 H136023 5.326 6.749 20.813 -0.1678 2.2410 1.1086 +41472TIP3 H236024 5.229 6.697 20.918 0.1490 0.1881 0.4293 +41473TIP3 OH236025 11.420 3.391 22.855 -0.0983 0.5113 -0.1324 +41473TIP3 H136026 11.486 3.385 22.786 0.6889 1.3950 0.5221 +41473TIP3 H236027 11.448 3.325 22.919 -0.1947 0.4740 -0.1281 +41474TIP3 OH236028 8.531 6.657 21.918 0.1400 -0.2370 0.2542 +41474TIP3 H136029 8.505 6.737 21.963 0.7449 -0.5468 1.1712 +41474TIP3 H236030 8.461 6.641 21.855 0.5538 1.6450 -0.7620 +41475TIP3 OH236031 3.556 3.259 3.424 -0.0602 -0.1846 -0.5755 +41475TIP3 H136032 3.542 3.313 3.501 -0.6830 -0.4364 -0.5081 +41475TIP3 H236033 3.586 3.320 3.357 0.5017 0.0315 -0.1331 +41476TIP3 OH236034 5.783 4.097 3.569 -0.0775 0.1806 0.2371 +41476TIP3 H136035 5.852 4.143 3.522 -0.3780 0.7548 0.3580 +41476TIP3 H236036 5.771 4.015 3.520 0.2549 0.3586 -0.1408 +41477TIP3 OH236037 10.582 2.354 20.004 0.3795 -0.2168 -0.6832 +41477TIP3 H136038 10.607 2.438 19.967 1.8677 -0.3130 0.0317 +41477TIP3 H236039 10.522 2.316 19.940 -0.2518 1.3381 -1.0506 +41478TIP3 OH236040 6.687 10.161 3.936 -0.1050 -0.2896 -1.0025 +41478TIP3 H136041 6.728 10.102 3.999 0.4141 -1.7821 -2.6703 +41478TIP3 H236042 6.630 10.217 3.989 0.2031 -1.5785 0.7665 +41479TIP3 OH236043 6.037 1.876 2.337 -0.0052 -0.1179 0.0190 +41479TIP3 H136044 6.032 1.922 2.421 1.9257 0.7400 -0.2783 +41479TIP3 H236045 6.047 1.784 2.362 0.3525 0.1063 0.7421 +41480TIP3 OH236046 7.280 2.357 4.205 0.1449 -0.2415 -0.6444 +41480TIP3 H136047 7.288 2.262 4.215 -2.7502 -0.4380 0.9865 +41480TIP3 H236048 7.349 2.394 4.260 0.5952 -1.4044 -0.4145 +41481TIP3 OH236049 9.105 6.525 3.615 -0.6225 0.1489 0.7870 +41481TIP3 H136050 9.138 6.465 3.548 0.7182 0.9568 0.6864 +41481TIP3 H236051 9.046 6.472 3.668 -0.0576 -1.0619 0.2453 +41482TIP3 OH236052 3.180 8.859 1.095 -0.1257 -0.1432 0.0628 +41482TIP3 H136053 3.273 8.839 1.104 0.2301 1.2241 -0.2962 +41482TIP3 H236054 3.151 8.879 1.184 -0.5199 -2.2476 0.4453 +41483TIP3 OH236055 8.713 7.588 2.824 -0.0049 0.8563 0.6844 +41483TIP3 H136056 8.725 7.517 2.887 -0.7799 -1.2041 -1.3521 +41483TIP3 H236057 8.620 7.587 2.804 0.5481 -0.2048 -2.2213 +41484TIP3 OH236058 6.482 11.587 3.257 -0.0281 -0.7327 0.2113 +41484TIP3 H136059 6.429 11.547 3.325 0.1884 -0.9040 0.2802 +41484TIP3 H236060 6.426 11.587 3.179 -0.9308 1.0670 0.8164 +41485TIP3 OH236061 0.490 11.399 2.634 -0.4084 -0.6575 -0.5534 +41485TIP3 H136062 0.571 11.421 2.589 -0.0776 1.8474 1.0857 +41485TIP3 H236063 0.504 11.309 2.665 2.3837 0.1631 0.9224 +41486TIP3 OH236064 6.988 7.590 0.873 -0.1145 0.2729 0.1671 +41486TIP3 H136065 7.003 7.562 0.963 0.1354 -0.9956 -0.2509 +41486TIP3 H236066 7.062 7.646 0.852 -0.5844 1.2335 0.9989 +41487TIP3 OH236067 1.089 1.563 3.439 -0.2306 -0.0692 -0.3220 +41487TIP3 H136068 1.095 1.600 3.351 2.1642 -0.7135 -0.4880 +41487TIP3 H236069 1.079 1.638 3.497 1.3043 0.6252 -0.9132 +41488TIP3 OH236070 10.332 3.385 2.325 -0.5917 -0.3538 -0.0197 +41488TIP3 H136071 10.324 3.333 2.244 0.2984 -0.8262 0.1790 +41488TIP3 H236072 10.251 3.435 2.329 -0.9395 -0.8163 -0.8663 +41489TIP3 OH236073 5.607 2.005 20.156 -0.1613 -0.0026 -0.3601 +41489TIP3 H136074 5.515 2.026 20.137 0.0744 1.8746 0.3556 +41489TIP3 H236075 5.604 1.960 20.241 -0.4309 -0.0313 -0.3840 +41490TIP3 OH236076 6.503 0.937 2.331 -0.4326 -0.2769 -0.2000 +41490TIP3 H136077 6.591 0.903 2.317 -1.1685 -2.9400 1.0076 +41490TIP3 H236078 6.482 0.915 2.422 -1.4274 2.6596 0.4128 +41491TIP3 OH236079 3.156 7.412 2.801 0.2265 0.4101 0.3481 +41491TIP3 H136080 3.085 7.432 2.862 0.5959 -0.1458 0.9692 +41491TIP3 H236081 3.160 7.489 2.743 -1.1945 0.2335 -0.0177 +41492TIP3 OH236082 11.194 10.047 22.591 -0.1053 0.0106 0.3361 +41492TIP3 H136083 11.227 9.976 22.646 3.2831 -0.3778 -1.8594 +41492TIP3 H236084 11.238 10.125 22.625 0.8949 -0.0070 -0.8373 +41493TIP3 OH236085 9.626 8.515 2.661 0.2118 0.2495 -0.3360 +41493TIP3 H136086 9.533 8.495 2.670 -0.4346 2.8131 -0.5828 +41493TIP3 H236087 9.652 8.548 2.747 0.1103 2.3026 -1.0593 +41494TIP3 OH236088 7.368 5.932 1.781 -0.3334 -0.3603 -0.5168 +41494TIP3 H136089 7.276 5.903 1.780 -0.2265 -0.7996 0.5989 +41494TIP3 H236090 7.417 5.852 1.800 0.2969 -0.1427 -1.2087 +41495TIP3 OH236091 1.405 3.585 2.435 0.2947 0.7108 0.1945 +41495TIP3 H136092 1.381 3.643 2.507 -0.0911 1.6994 -0.7026 +41495TIP3 H236093 1.501 3.582 2.436 0.3529 2.0462 -0.2554 +41496TIP3 OH236094 9.632 6.500 1.208 -0.3120 0.2007 0.0873 +41496TIP3 H136095 9.711 6.457 1.175 -0.1077 1.1404 -0.6994 +41496TIP3 H236096 9.593 6.437 1.268 0.6468 -0.5666 -0.0822 +41497TIP3 OH236097 10.643 2.971 1.495 -0.0646 -0.0171 0.4811 +41497TIP3 H136098 10.662 2.962 1.588 -0.2596 0.0892 0.5320 +41497TIP3 H236099 10.563 3.025 1.492 -2.1080 -2.8053 0.4084 +41498TIP3 OH236100 0.090 8.477 2.883 -0.2325 0.4072 -0.2118 +41498TIP3 H136101 0.009 8.493 2.932 -0.7995 -1.9352 -0.2470 +41498TIP3 H236102 0.159 8.510 2.941 -1.0493 0.0059 1.0433 +41499TIP3 OH236103 6.554 8.609 22.595 0.0219 -0.0443 -0.4838 +41499TIP3 H136104 6.472 8.563 22.575 -0.9636 1.2139 0.4807 +41499TIP3 H236105 6.554 8.617 22.690 0.5339 1.2925 -0.5765 +41500TIP3 OH236106 8.880 3.803 3.368 0.0430 -0.1432 0.1715 +41500TIP3 H136107 8.910 3.893 3.354 2.0273 -0.8703 -0.5192 +41500TIP3 H236108 8.958 3.756 3.398 -1.1331 -1.4928 1.2721 +41501TIP3 OH236109 2.003 6.916 2.891 0.2318 0.8919 -0.0869 +41501TIP3 H136110 1.923 6.907 2.942 0.9997 -0.3644 0.9482 +41501TIP3 H236111 2.006 7.009 2.867 -0.8456 1.2208 0.9700 +41502TIP3 OH236112 9.793 0.345 20.202 0.1245 0.3452 -0.2653 +41502TIP3 H136113 9.745 0.262 20.210 -2.7784 1.8802 -0.6351 +41502TIP3 H236114 9.794 0.363 20.108 1.4580 0.3962 -0.2663 +41503TIP3 OH236115 10.513 8.473 0.642 -0.1557 -0.4500 0.2872 +41503TIP3 H136116 10.483 8.563 0.653 -0.8788 -0.5458 -0.7058 +41503TIP3 H236117 10.446 8.433 0.585 -1.4975 -2.4641 3.0455 +41504TIP3 OH236118 0.679 9.670 22.442 -0.3538 -0.1384 0.3157 +41504TIP3 H136119 0.673 9.681 22.347 0.1479 2.7419 0.5096 +41504TIP3 H236120 0.590 9.686 22.473 -0.5320 -1.1490 0.3578 +41505TIP3 OH236121 11.598 7.488 19.576 0.2544 0.1073 0.2728 +41505TIP3 H136122 11.508 7.507 19.604 0.1260 -0.9243 0.6091 +41505TIP3 H236123 11.594 7.399 19.540 0.9616 0.4111 -0.5760 +41506TIP3 OH236124 2.182 1.808 20.611 -0.1759 0.5109 -0.6229 +41506TIP3 H136125 2.181 1.845 20.699 1.6959 -1.2722 0.2398 +41506TIP3 H236126 2.274 1.784 20.597 -0.9455 -2.0988 -1.7698 +41507TIP3 OH236127 9.647 2.661 1.018 -0.3429 0.4005 -0.2460 +41507TIP3 H136128 9.653 2.679 1.111 -1.5393 -1.2231 0.1979 +41507TIP3 H236129 9.625 2.745 0.978 -0.1164 1.0528 0.9450 +41508TIP3 OH236130 1.323 8.261 22.870 0.1627 0.1154 0.2023 +41508TIP3 H136131 1.408 8.260 22.914 -0.5841 -0.3408 1.7222 +41508TIP3 H236132 1.301 8.169 22.856 -1.1082 0.0705 2.0322 +41509TIP3 OH236133 2.776 10.923 2.059 -0.5360 -0.2347 -0.5507 +41509TIP3 H136134 2.807 10.871 2.133 -1.0758 1.7773 1.2095 +41509TIP3 H236135 2.811 10.879 1.982 3.2972 -0.3672 1.0459 +41510TIP3 OH236136 1.839 10.563 19.461 -0.5407 0.2954 0.0348 +41510TIP3 H136137 1.784 10.520 19.396 -0.2375 0.7386 -0.5250 +41510TIP3 H236138 1.918 10.510 19.466 0.1519 1.1625 -1.2019 +41511TIP3 OH236139 0.741 10.503 0.744 0.6237 -0.1042 0.2743 +41511TIP3 H136140 0.809 10.510 0.677 -1.0156 0.6464 -1.4060 +41511TIP3 H236141 0.766 10.566 0.811 1.2000 0.6876 -0.6622 +41512TIP3 OH236142 7.791 2.969 0.126 -0.5562 0.0731 0.4383 +41512TIP3 H136143 7.881 2.943 0.149 0.3892 0.4618 -2.3767 +41512TIP3 H236144 7.778 3.052 0.171 0.7553 0.3204 0.4142 +41513TIP3 OH236145 6.691 1.485 4.149 0.2861 -0.0746 -0.0320 +41513TIP3 H136146 6.633 1.411 4.163 -1.8841 1.0795 -2.1253 +41513TIP3 H236147 6.772 1.447 4.116 -0.3324 -1.5867 0.1394 +41514TIP3 OH236148 10.503 10.542 0.547 -0.5884 -0.1157 0.4551 +41514TIP3 H136149 10.457 10.509 0.471 0.0381 -1.1141 0.4858 +41514TIP3 H236150 10.584 10.580 0.512 -0.7780 0.3766 0.5340 +41515TIP3 OH236151 6.352 5.992 2.762 -0.2657 0.1159 0.2386 +41515TIP3 H136152 6.338 5.987 2.857 0.1864 -0.5297 0.2818 +41515TIP3 H236153 6.265 5.987 2.724 -0.4159 -0.1240 0.6079 +41516TIP3 OH236154 5.599 6.972 23.268 0.3375 0.3267 -0.3368 +41516TIP3 H136155 5.674 6.922 23.299 -1.1222 -1.7714 -0.0291 +41516TIP3 H236156 5.560 7.008 23.348 0.6279 0.9095 -0.4450 +41517TIP3 OH236157 0.396 2.726 23.111 0.0999 -0.2759 0.1849 +41517TIP3 H136158 0.367 2.764 23.028 2.5018 1.7101 0.1308 +41517TIP3 H236159 0.478 2.682 23.089 1.0204 0.6879 1.5328 +41518TIP3 OH236160 0.709 11.379 1.264 -0.1211 0.2115 0.1918 +41518TIP3 H136161 0.645 11.313 1.291 -0.4195 0.1001 -0.7235 +41518TIP3 H236162 0.759 11.398 1.343 -1.3673 0.3960 0.9644 +41519TIP3 OH236163 8.132 5.622 20.362 -0.0086 -0.0018 0.6379 +41519TIP3 H136164 8.173 5.571 20.431 0.5996 0.7828 0.8674 +41519TIP3 H236165 8.081 5.689 20.407 -0.9084 -0.4589 0.3416 +41520TIP3 OH236166 1.458 8.052 2.897 0.1308 -0.3961 -0.4291 +41520TIP3 H136167 1.494 8.113 2.832 -0.1427 -0.6486 -0.8213 +41520TIP3 H236168 1.367 8.079 2.907 0.2127 -0.2637 -0.0358 +41521TIP3 OH236169 3.437 6.206 21.654 0.2731 -0.9951 -0.4276 +41521TIP3 H136170 3.373 6.240 21.717 0.4390 -0.8528 -0.3371 +41521TIP3 H236171 3.522 6.227 21.692 0.4347 -3.3949 0.7164 +41522TIP3 OH236172 9.508 2.126 3.211 -0.4576 0.8340 0.2155 +41522TIP3 H136173 9.589 2.130 3.160 1.7132 1.6920 3.4474 +41522TIP3 H236174 9.492 2.032 3.223 1.3328 0.6221 1.2963 +41523TIP3 OH236175 7.319 5.344 0.848 0.2059 -0.3989 0.3439 +41523TIP3 H136176 7.357 5.431 0.855 0.2554 -0.3246 -0.6301 +41523TIP3 H236177 7.253 5.340 0.918 1.3872 -0.2267 1.4918 +41524TIP3 OH236178 11.471 0.860 2.410 0.6831 0.5455 0.4192 +41524TIP3 H136179 11.410 0.833 2.479 -0.7591 -1.0892 -1.3782 +41524TIP3 H236180 11.518 0.780 2.387 -0.2260 0.5691 -1.7465 +41525TIP3 OH236181 2.761 5.819 21.935 -0.3080 0.1914 0.3393 +41525TIP3 H136182 2.674 5.848 21.910 -0.5798 -0.4941 0.4695 +41525TIP3 H236183 2.786 5.876 22.007 -2.4232 -2.2489 3.2332 +41526TIP3 OH236184 4.864 11.614 23.177 0.6656 0.1646 0.1295 +41526TIP3 H136185 4.941 11.557 23.172 0.3823 -0.2286 0.1080 +41526TIP3 H236186 4.899 11.701 23.193 1.2206 0.2726 -1.4497 +41527TIP3 OH236187 3.044 2.307 3.236 0.3217 -0.1136 0.3887 +41527TIP3 H136188 3.109 2.266 3.294 0.3736 1.0924 1.2291 +41527TIP3 H236189 3.009 2.380 3.288 0.3783 1.0191 -1.0986 +41528TIP3 OH236190 7.649 3.812 1.938 0.3027 -0.3832 0.3005 +41528TIP3 H136191 7.651 3.737 1.997 1.1144 -0.5727 0.0509 +41528TIP3 H236192 7.737 3.850 1.946 0.0779 0.2169 0.0067 +41529TIP3 OH236193 8.768 1.545 1.432 -0.1409 0.1493 0.0610 +41529TIP3 H136194 8.852 1.502 1.448 0.7679 1.7478 -0.2218 +41529TIP3 H236195 8.705 1.473 1.429 1.2725 -1.1375 -0.2080 +41530TIP3 OH236196 9.850 10.145 21.880 0.2749 0.5161 -0.0962 +41530TIP3 H136197 9.810 10.229 21.904 -2.8723 -0.5347 -1.1893 +41530TIP3 H236198 9.877 10.107 21.963 -1.7598 0.9905 0.8316 +41531TIP3 OH236199 4.561 6.958 21.890 -0.4269 -0.2483 -0.9005 +41531TIP3 H136200 4.511 6.877 21.892 0.3322 -0.7368 1.9226 +41531TIP3 H236201 4.499 7.026 21.918 0.2110 -0.7903 2.1832 +41532TIP3 OH236202 6.810 1.566 22.450 0.3457 0.5065 0.4521 +41532TIP3 H136203 6.808 1.470 22.455 0.4363 0.4820 0.0262 +41532TIP3 H236204 6.756 1.595 22.524 2.0178 0.1647 1.8798 +41533TIP3 OH236205 10.958 11.508 0.106 -0.0124 -0.2748 -0.1345 +41533TIP3 H136206 10.869 11.516 0.140 0.1488 -1.2869 0.6038 +41533TIP3 H236207 11.006 11.580 0.147 -0.0968 -0.7890 0.9181 +41534TIP3 OH236208 5.652 8.300 21.950 0.7416 0.0959 -0.0681 +41534TIP3 H136209 5.687 8.389 21.941 0.3522 0.4304 1.4286 +41534TIP3 H236210 5.643 8.269 21.860 2.7451 0.8269 -0.5921 +41535TIP3 OH236211 0.554 8.511 1.031 0.1881 -0.2339 -0.1822 +41535TIP3 H136212 0.551 8.606 1.042 -1.0890 -0.4199 1.4280 +41535TIP3 H236213 0.481 8.478 1.084 0.3743 -2.0965 -0.9982 +41536TIP3 OH236214 5.866 0.723 19.578 0.1141 0.1728 0.1108 +41536TIP3 H136215 5.819 0.686 19.653 -0.6895 -1.9143 -1.3276 +41536TIP3 H236216 5.805 0.714 19.505 1.0964 1.6200 -0.9385 +41537TIP3 OH236217 8.524 4.890 23.427 0.3446 0.4583 -0.4456 +41537TIP3 H136218 8.580 4.932 23.362 -1.2831 0.6891 -1.7829 +41537TIP3 H236219 8.440 4.935 23.419 -0.4149 -0.7184 0.5658 +41538TIP3 OH236220 1.289 2.121 1.291 0.0565 -0.1831 0.3521 +41538TIP3 H136221 1.339 2.093 1.367 0.2084 -0.8188 0.0231 +41538TIP3 H236222 1.239 2.197 1.321 1.7468 0.9276 0.5121 +41539TIP3 OH236223 4.188 4.589 19.079 0.0130 -0.3150 0.5059 +41539TIP3 H136224 4.155 4.615 18.993 0.4644 -0.0852 0.3954 +41539TIP3 H236225 4.267 4.538 19.059 -0.8521 -1.7749 0.7177 +41540TIP3 OH236226 5.329 5.135 22.878 -0.0573 -0.1671 0.3279 +41540TIP3 H136227 5.374 5.164 22.958 0.1847 1.5535 -0.4041 +41540TIP3 H236228 5.400 5.118 22.816 -0.2847 -0.6583 0.1977 +41541TIP3 OH236229 9.139 4.942 2.754 -0.0815 0.1936 0.3119 +41541TIP3 H136230 9.102 4.881 2.817 -0.1240 0.6769 0.7639 +41541TIP3 H236231 9.229 4.912 2.742 -0.4563 -0.6745 -0.3979 +41542TIP3 OH236232 4.942 8.461 3.601 -0.2958 -0.0248 -0.3143 +41542TIP3 H136233 5.009 8.425 3.659 0.7753 1.7756 -0.3916 +41542TIP3 H236234 4.887 8.515 3.658 1.1080 2.2379 -0.9647 +41543TIP3 OH236235 4.043 3.018 19.470 -0.1164 0.0383 0.5608 +41543TIP3 H136236 4.047 2.934 19.424 1.1672 0.2717 0.1746 +41543TIP3 H236237 4.096 3.077 19.415 -2.2051 1.5135 0.0273 +41544TIP3 OH236238 9.857 3.899 22.253 -0.2724 -0.0925 -0.1648 +41544TIP3 H136239 9.765 3.889 22.228 -0.0046 -1.2855 -0.7566 +41544TIP3 H236240 9.887 3.976 22.204 -0.3805 -1.0337 -1.7927 +41545TIP3 OH236241 5.779 7.903 4.927 -0.0599 -0.5938 0.0902 +41545TIP3 H136242 5.690 7.881 4.952 -0.3674 -2.1851 -2.1381 +41545TIP3 H236243 5.772 7.991 4.890 -0.4256 -0.1773 1.1004 +41546TIP3 OH236244 11.235 8.549 3.961 0.1900 -0.3094 0.5759 +41546TIP3 H136245 11.210 8.561 4.052 -1.3360 -0.4074 0.1926 +41546TIP3 H236246 11.278 8.464 3.959 2.4872 0.7483 1.6085 +41547TIP3 OH236247 2.981 9.383 23.418 0.0885 -0.1916 -1.0328 +41547TIP3 H136248 2.915 9.324 23.455 -0.0612 0.1366 -0.7776 +41547TIP3 H236249 2.949 9.402 23.330 -0.8277 0.9890 -0.4670 +41548TIP3 OH236250 10.922 9.364 20.580 0.5203 0.1087 0.0198 +41548TIP3 H136251 10.831 9.370 20.552 0.5400 -0.1407 -0.0985 +41548TIP3 H236252 10.919 9.372 20.675 0.1333 -2.2501 0.2659 +41549TIP3 OH236253 0.568 0.653 2.451 0.2173 -0.4394 0.4460 +41549TIP3 H136254 0.491 0.701 2.421 -1.6272 -1.9339 2.4262 +41549TIP3 H236255 0.592 0.598 2.377 -1.8785 -1.3406 0.3474 +41550TIP3 OH236256 8.662 8.485 21.016 -0.5119 -0.2964 -0.2166 +41550TIP3 H136257 8.647 8.424 20.944 -0.4418 -0.1940 -0.3172 +41550TIP3 H236258 8.730 8.443 21.069 -0.9623 -0.6418 0.1031 +41551TIP3 OH236259 2.904 6.231 0.799 -0.0779 -0.1639 0.5842 +41551TIP3 H136260 2.853 6.180 0.863 -0.6244 -0.2648 0.0819 +41551TIP3 H236261 2.940 6.165 0.740 1.0089 -0.1250 1.1923 +41552TIP3 OH236262 1.691 6.120 21.452 0.0723 -0.5769 -0.2551 +41552TIP3 H136263 1.692 6.059 21.378 3.1962 0.4916 -1.2940 +41552TIP3 H236264 1.686 6.065 21.529 -0.3067 -1.9438 -1.2207 +41553TIP3 OH236265 9.314 6.569 2.396 -0.0089 0.0425 -0.4281 +41553TIP3 H136266 9.409 6.572 2.389 -0.0439 -0.1312 -0.9823 +41553TIP3 H236267 9.287 6.661 2.391 0.0973 0.0589 -0.6725 +41554TIP3 OH236268 9.641 8.859 22.080 0.0566 0.1165 -0.6313 +41554TIP3 H136269 9.603 8.788 22.132 -1.0743 0.0996 -1.4406 +41554TIP3 H236270 9.652 8.931 22.142 2.0805 -1.0244 0.4109 +41555TIP3 OH236271 11.226 9.818 1.504 0.2211 0.2379 0.1840 +41555TIP3 H136272 11.265 9.903 1.520 3.7382 -1.1660 -0.1091 +41555TIP3 H236273 11.184 9.826 1.418 -0.6146 1.9311 0.6994 +41556TIP3 OH236274 3.280 5.185 21.444 -0.1595 -0.2084 0.3585 +41556TIP3 H136275 3.358 5.205 21.393 0.6389 -0.3490 1.4810 +41556TIP3 H236276 3.306 5.112 21.500 -0.5434 0.7929 1.9312 +41557TIP3 OH236277 6.093 4.800 3.494 -0.4375 0.1392 0.5915 +41557TIP3 H136278 6.119 4.776 3.583 0.9379 -0.7935 -0.0165 +41557TIP3 H236279 6.040 4.726 3.464 -0.1158 0.0177 0.3183 +41558TIP3 OH236280 10.133 10.046 20.956 1.0258 -0.0501 0.2241 +41558TIP3 H136281 10.192 10.120 20.969 0.9673 -0.0308 0.3774 +41558TIP3 H236282 10.069 10.052 21.027 -0.2467 0.9596 -0.9478 +41559TIP3 OH236283 7.990 6.691 2.151 -0.1664 -0.9124 -0.2497 +41559TIP3 H136284 7.921 6.631 2.121 -2.4065 1.1190 0.5672 +41559TIP3 H236285 8.004 6.668 2.242 0.0067 -1.1050 -0.3238 +41560TIP3 OH236286 10.410 6.161 20.628 0.8845 0.2811 -0.5610 +41560TIP3 H136287 10.319 6.168 20.654 0.6379 -3.1625 -0.0924 +41560TIP3 H236288 10.407 6.138 20.535 1.2698 0.1015 -0.5336 +41561TIP3 OH236289 8.889 3.699 2.504 0.8313 0.0805 -0.3374 +41561TIP3 H136290 8.868 3.701 2.410 -0.0809 -0.6128 -0.1661 +41561TIP3 H236291 8.821 3.644 2.542 0.0291 1.9279 1.0415 +41562TIP3 OH236292 7.477 6.607 22.306 0.4346 -0.2261 0.2520 +41562TIP3 H136293 7.414 6.584 22.373 -0.9661 0.4044 -0.7979 +41562TIP3 H236294 7.435 6.582 22.224 1.3218 0.6966 -0.5123 +41563TIP3 OH236295 8.090 8.733 2.223 0.2171 0.5003 0.1682 +41563TIP3 H136296 8.037 8.728 2.144 0.7377 0.2570 -0.1713 +41563TIP3 H236297 8.170 8.778 2.195 1.0949 -1.0050 0.1696 +41564TIP3 OH236298 11.659 8.583 3.718 -0.3395 -0.1468 0.3383 +41564TIP3 H136299 11.666 8.582 3.813 0.8568 0.6208 0.2742 +41564TIP3 H236300 11.668 8.675 3.694 -0.3705 -0.3620 -0.5318 +41565TIP3 OH236301 9.855 1.237 1.287 0.1202 0.4732 0.0848 +41565TIP3 H136302 9.852 1.173 1.358 -0.5076 0.5153 0.1045 +41565TIP3 H236303 9.943 1.230 1.252 0.1525 -0.1855 0.2883 +41566TIP3 OH236304 5.752 7.806 1.547 -0.5973 -0.3786 0.5615 +41566TIP3 H136305 5.828 7.863 1.538 -1.6948 1.0512 0.0165 +41566TIP3 H236306 5.677 7.865 1.546 -1.6565 -1.2569 5.0406 +41567TIP3 OH236307 2.412 10.907 1.586 0.0731 0.1636 -0.2779 +41567TIP3 H136308 2.321 10.906 1.556 0.2768 -1.3393 -0.9376 +41567TIP3 H236309 2.415 10.841 1.656 0.3742 1.1883 0.7147 +41568TIP3 OH236310 8.275 10.249 0.811 0.7254 -0.5416 0.4285 +41568TIP3 H136311 8.271 10.154 0.822 -3.1799 -0.7821 -1.7258 +41568TIP3 H236312 8.196 10.282 0.853 0.4282 1.4047 -1.4858 +41569TIP3 OH236313 1.057 0.938 0.306 0.1629 -0.4963 -0.0521 +41569TIP3 H136314 1.131 0.996 0.326 -1.0372 1.3238 -0.6502 +41569TIP3 H236315 1.009 0.931 0.389 -0.1713 0.1037 -0.1911 +41570TIP3 OH236316 4.413 4.333 20.621 0.1994 0.3612 0.3342 +41570TIP3 H136317 4.441 4.335 20.712 -1.5663 -0.5821 0.9401 +41570TIP3 H236318 4.419 4.241 20.596 2.2719 0.8079 -1.0851 +41571TIP3 OH236319 3.270 7.722 21.419 -0.0456 -0.2465 -0.4778 +41571TIP3 H136320 3.350 7.695 21.375 0.0690 -0.1200 -0.3439 +41571TIP3 H236321 3.234 7.791 21.364 0.3930 0.3113 -0.0759 +41572TIP3 OH236322 1.422 2.635 22.770 0.3472 0.7059 0.2003 +41572TIP3 H136323 1.404 2.706 22.709 -0.4243 -0.0030 -0.4257 +41572TIP3 H236324 1.485 2.671 22.832 -0.3615 2.0814 0.1589 +41573TIP3 OH236325 8.431 4.412 3.565 0.1387 0.4034 -0.0465 +41573TIP3 H136326 8.344 4.425 3.602 0.9166 -1.7372 2.9253 +41573TIP3 H236327 8.457 4.499 3.535 -2.7393 1.2162 -0.5289 +41574TIP3 OH236328 2.954 7.209 21.129 0.6123 0.2653 -0.0761 +41574TIP3 H136329 2.921 7.296 21.155 0.2679 -0.0316 0.5018 +41574TIP3 H236330 3.018 7.187 21.197 1.1991 0.3547 -0.5863 +41575TIP3 OH236331 7.977 9.693 20.107 -0.1755 0.3314 0.4792 +41575TIP3 H136332 7.905 9.630 20.102 1.1074 -1.2643 1.3195 +41575TIP3 H236333 7.990 9.707 20.200 0.1867 1.1251 0.3184 +41576TIP3 OH236334 2.278 7.720 1.501 0.0050 0.4401 -0.1878 +41576TIP3 H136335 2.254 7.812 1.511 1.0993 0.9922 -2.0764 +41576TIP3 H236336 2.367 7.722 1.467 0.0177 -1.3231 -0.3542 +41577TIP3 OH236337 10.686 11.252 1.914 -0.1063 0.5248 0.5026 +41577TIP3 H136338 10.637 11.179 1.954 0.3072 0.2016 0.4286 +41577TIP3 H236339 10.730 11.294 1.987 0.9935 -0.3269 0.3642 +41578TIP3 OH236340 1.344 3.127 2.865 0.4875 -0.6336 0.1084 +41578TIP3 H136341 1.297 3.085 2.937 0.9838 -0.0042 0.8108 +41578TIP3 H236342 1.306 3.088 2.786 -1.4296 0.0479 0.6274 +41579TIP3 OH236343 0.181 10.424 21.334 -0.0676 0.3256 -0.5925 +41579TIP3 H136344 0.214 10.381 21.413 -1.3465 0.0746 -0.1647 +41579TIP3 H236345 0.119 10.490 21.367 0.4740 1.2324 -1.3342 +41580TIP3 OH236346 9.765 0.198 22.319 -0.7379 0.7929 0.1316 +41580TIP3 H136347 9.746 0.156 22.403 -0.7832 1.5387 0.5015 +41580TIP3 H236348 9.739 0.133 22.253 -1.2048 0.4128 0.6830 +41581TIP3 OH236349 2.216 0.328 1.840 0.3189 -0.0562 -0.5675 +41581TIP3 H136350 2.186 0.256 1.895 -1.4419 1.0255 -0.0247 +41581TIP3 H236351 2.284 0.371 1.891 -1.8086 1.3977 1.2706 +41582TIP3 OH236352 8.080 2.215 3.101 -0.5628 0.0252 0.3836 +41582TIP3 H136353 8.030 2.135 3.113 -0.2585 0.2058 3.5655 +41582TIP3 H236354 8.171 2.187 3.110 -0.4153 0.5920 0.6798 +41583TIP3 OH236355 5.434 4.831 2.937 0.7743 0.4909 0.2803 +41583TIP3 H136356 5.339 4.820 2.939 0.9223 -1.0350 1.5319 +41583TIP3 H236357 5.458 4.814 2.846 -0.0167 -0.8653 0.2858 +41584TIP3 OH236358 7.516 4.563 2.417 0.3164 -0.1029 0.4059 +41584TIP3 H136359 7.556 4.640 2.377 0.5025 -0.5088 -0.2011 +41584TIP3 H236360 7.422 4.575 2.406 0.3690 -0.2856 -0.3152 +41585TIP3 OH236361 9.092 8.488 0.621 -0.3388 -0.3696 -0.0156 +41585TIP3 H136362 9.041 8.550 0.569 -0.4816 -2.8310 -3.0662 +41585TIP3 H236363 9.031 8.456 0.687 -0.5080 1.9947 1.0711 +41586TIP3 OH236364 8.878 2.529 2.262 -0.1670 0.0516 -0.5582 +41586TIP3 H136365 8.849 2.529 2.353 -1.1540 0.9798 -0.8525 +41586TIP3 H236366 8.871 2.620 2.235 0.5152 -0.1506 -1.4438 +41587TIP3 OH236367 9.006 10.188 1.656 0.2081 -0.2585 0.0989 +41587TIP3 H136368 9.063 10.204 1.731 -0.3863 -1.9085 0.9661 +41587TIP3 H236369 8.952 10.266 1.648 0.6969 0.1838 1.0216 +41588TIP3 OH236370 0.491 7.066 20.131 -0.0702 0.2456 0.5202 +41588TIP3 H136371 0.509 7.011 20.208 -0.7981 -0.9665 -0.1410 +41588TIP3 H236372 0.571 7.117 20.119 0.2745 0.0142 1.7272 +41589TIP3 OH236373 5.175 8.187 20.766 -0.5724 0.6862 -0.7875 +41589TIP3 H136374 5.161 8.092 20.765 -0.0778 0.5683 0.7566 +41589TIP3 H236375 5.111 8.220 20.830 1.0255 1.0395 0.7088 +41590TIP3 OH236376 4.901 3.147 0.630 0.0569 0.1046 -0.8314 +41590TIP3 H136377 4.882 3.210 0.699 1.7474 -0.5646 0.2904 +41590TIP3 H236378 4.851 3.179 0.555 -1.1658 1.3119 0.4404 +41591TIP3 OH236379 8.784 8.998 0.005 -0.9237 -0.2123 0.0060 +41591TIP3 H136380 8.751 8.956 0.085 -0.2645 1.5623 1.2757 +41591TIP3 H236381 8.739 9.083 0.003 -1.2364 -0.3798 -1.7696 +41592TIP3 OH236382 1.036 0.081 2.416 0.3128 -0.2576 0.2717 +41592TIP3 H136383 1.036 -0.013 2.401 1.3558 0.1314 -3.3403 +41592TIP3 H236384 0.948 0.102 2.445 -0.5465 -2.1505 -0.8059 +41593TIP3 OH236385 9.339 5.145 3.809 0.4121 -0.4141 0.1802 +41593TIP3 H136386 9.373 5.169 3.895 0.9248 -1.9653 0.4486 +41593TIP3 H236387 9.346 5.050 3.807 -1.6311 -0.5770 -0.7500 +41594TIP3 OH236388 3.875 3.677 1.379 0.2737 -0.2910 0.5217 +41594TIP3 H136389 3.800 3.662 1.436 0.3854 -1.4039 0.4039 +41594TIP3 H236390 3.943 3.710 1.438 -0.4381 1.2068 0.5432 +41595TIP3 OH236391 7.265 9.356 20.276 0.4869 0.2136 0.2590 +41595TIP3 H136392 7.320 9.279 20.261 -0.4039 -0.1919 -1.0460 +41595TIP3 H236393 7.271 9.407 20.196 -0.6562 0.3903 0.2668 +41596TIP3 OH236394 4.491 4.747 23.437 -0.5628 0.5352 -0.0147 +41596TIP3 H136395 4.580 4.711 23.445 -0.1848 1.6363 1.0768 +41596TIP3 H236396 4.505 4.840 23.420 -1.5227 0.3925 -1.7323 +41597TIP3 OH236397 11.690 3.553 21.988 -0.2687 0.7285 0.3264 +41597TIP3 H136398 11.734 3.632 21.956 -0.5631 0.1045 -1.7615 +41597TIP3 H236399 11.607 3.551 21.941 -1.0068 0.0605 1.6313 +41598TIP3 OH236400 6.086 1.696 19.355 -0.3714 -0.4165 0.0857 +41598TIP3 H136401 6.046 1.612 19.374 0.6027 -0.9141 0.0337 +41598TIP3 H236402 6.161 1.701 19.415 0.3091 -0.1517 -0.7688 +41599TIP3 OH236403 11.470 10.101 20.398 -0.2889 0.6574 -0.3977 +41599TIP3 H136404 11.427 10.016 20.400 1.3456 -0.2381 -1.2763 +41599TIP3 H236405 11.454 10.139 20.484 -0.2290 -0.9824 0.3598 +41600TIP3 OH236406 1.392 5.418 3.476 -0.1579 -0.1085 -0.3442 +41600TIP3 H136407 1.479 5.394 3.445 -0.6755 0.3362 -2.3226 +41600TIP3 H236408 1.402 5.509 3.506 0.3396 -0.5150 0.7637 +41601TIP3 OH236409 7.413 3.030 22.028 0.5295 0.3027 -0.3346 +41601TIP3 H136410 7.384 2.993 21.944 -0.6930 0.2067 0.1087 +41601TIP3 H236411 7.394 2.960 22.091 -1.7784 1.5786 0.5186 +41602TIP3 OH236412 1.776 9.236 0.647 -0.3586 0.1826 -0.2752 +41602TIP3 H136413 1.742 9.208 0.562 -1.0720 0.3059 -0.0388 +41602TIP3 H236414 1.700 9.274 0.692 -0.2271 -0.7385 0.7911 +41603TIP3 OH236415 1.822 10.282 0.875 -0.3720 -0.1844 -0.1104 +41603TIP3 H136416 1.752 10.218 0.863 -0.2226 -0.4543 0.4305 +41603TIP3 H236417 1.785 10.347 0.935 -0.6746 0.4771 -0.9992 +41604TIP3 OH236418 5.128 6.739 5.066 -0.1738 0.0830 0.2144 +41604TIP3 H136419 5.108 6.780 4.983 -1.3596 -1.5360 -0.3432 +41604TIP3 H236420 5.047 6.697 5.094 0.4867 -0.3432 1.6380 +41605TIP3 OH236421 3.802 2.291 20.395 -0.5955 -0.2046 0.4824 +41605TIP3 H136422 3.789 2.385 20.403 -2.9545 -0.3540 -0.7376 +41605TIP3 H236423 3.825 2.277 20.303 0.8598 -0.7468 0.9011 +41606TIP3 OH236424 1.973 2.027 20.963 -0.1997 0.3463 -0.1079 +41606TIP3 H136425 1.976 2.006 21.057 -2.2096 0.5457 0.0432 +41606TIP3 H236426 2.032 1.962 20.923 1.5243 0.9179 1.3512 +41607TIP3 OH236427 11.212 4.226 21.907 0.0651 -0.0473 0.0514 +41607TIP3 H136428 11.163 4.190 21.981 1.5093 -0.5887 0.7846 +41607TIP3 H236429 11.147 4.231 21.836 -1.7749 2.0046 1.7235 +41608TIP3 OH236430 1.242 7.064 20.617 -0.0041 -0.3935 -0.3527 +41608TIP3 H136431 1.220 7.014 20.539 -0.7027 0.1918 -0.5501 +41608TIP3 H236432 1.164 7.058 20.673 0.8701 -1.6762 0.7851 +41609TIP3 OH236433 11.440 0.098 3.118 -0.6380 -0.5889 -0.5557 +41609TIP3 H136434 11.399 0.171 3.070 -2.5435 -1.1523 0.1165 +41609TIP3 H236435 11.494 0.141 3.185 -1.2214 0.2171 -0.5824 +41610TIP3 OH236436 0.330 4.604 20.220 -0.2345 0.8428 0.1602 +41610TIP3 H136437 0.383 4.568 20.149 1.0499 1.7891 0.5892 +41610TIP3 H236438 0.286 4.528 20.258 2.2128 -0.3218 0.9112 +41611TIP3 OH236439 5.477 4.122 0.077 -0.1779 -0.0497 -0.0120 +41611TIP3 H136440 5.394 4.149 0.037 -0.6902 -0.2921 0.8664 +41611TIP3 H236441 5.536 4.196 0.061 -0.6731 0.2891 -0.3033 +41612TIP3 OH236442 1.186 8.898 22.422 -0.0387 -0.2215 0.0989 +41612TIP3 H136443 1.243 8.838 22.373 -0.0994 -0.0393 -0.2029 +41612TIP3 H236444 1.101 8.854 22.424 -0.9170 1.0873 -2.7000 +41613TIP3 OH236445 1.054 8.511 22.119 -0.1895 -0.2089 -0.2491 +41613TIP3 H136446 1.109 8.510 22.197 -1.1085 0.6901 0.4319 +41613TIP3 H236447 1.096 8.573 22.060 0.4637 -0.8328 -0.4624 +41614TIP3 OH236448 7.267 3.754 22.036 -0.5944 -0.4136 0.3171 +41614TIP3 H136449 7.329 3.682 22.051 -0.5823 -0.1781 1.4948 +41614TIP3 H236450 7.193 3.712 21.992 -0.0238 -0.8868 -0.2202 +41615TIP3 OH236451 2.538 5.171 0.329 0.4720 -0.3453 -0.2798 +41615TIP3 H136452 2.512 5.101 0.388 2.3210 0.2167 1.3165 +41615TIP3 H236453 2.513 5.251 0.375 1.9284 0.1059 -0.2141 +41616TIP3 OH236454 1.852 6.140 23.516 0.3445 -0.1167 0.5426 +41616TIP3 H136455 1.778 6.109 23.465 1.1484 0.7940 -1.2642 +41616TIP3 H236456 1.928 6.124 23.460 1.3770 0.1278 1.8282 +41617TIP3 OH236457 3.914 5.227 3.002 0.1640 0.4953 0.1602 +41617TIP3 H136458 3.829 5.267 3.022 -0.3813 -1.1563 1.4650 +41617TIP3 H236459 3.977 5.298 3.013 -0.8998 1.3871 0.7469 +41618TIP3 OH236460 1.090 5.380 2.083 0.5147 0.3727 0.2430 +41618TIP3 H136461 1.016 5.370 2.142 -0.8451 -0.2708 -1.4953 +41618TIP3 H236462 1.165 5.395 2.141 -0.2561 -2.7502 2.2832 +41619TIP3 OH236463 5.882 11.647 21.623 0.2676 -0.1692 -0.2253 +41619TIP3 H136464 5.976 11.664 21.627 0.1841 0.0272 1.2281 +41619TIP3 H236465 5.845 11.696 21.696 -0.8808 -0.8163 -0.3480 +41620TIP3 OH236466 1.672 4.154 0.017 -0.2893 -0.5496 0.1528 +41620TIP3 H136467 1.678 4.224 -0.049 1.1745 0.3467 1.1865 +41620TIP3 H236468 1.647 4.199 0.098 1.3680 -1.0831 1.0005 +41621TIP3 OH236469 6.023 1.811 20.438 -0.3264 -0.0127 -0.4952 +41621TIP3 H136470 5.939 1.766 20.452 -0.2863 -0.3513 -1.2366 +41621TIP3 H236471 6.081 1.741 20.407 -0.5341 0.7000 -2.6535 +41622TIP3 OH236472 5.290 0.305 22.206 0.1650 -0.0830 0.1419 +41622TIP3 H136473 5.231 0.282 22.277 -1.2548 0.5202 -0.7866 +41622TIP3 H236474 5.359 0.357 22.247 -0.3088 -0.2337 1.1540 +41623TIP3 OH236475 1.063 4.203 22.788 -0.4039 0.1682 -0.2009 +41623TIP3 H136476 0.987 4.260 22.791 -0.3561 0.2084 0.2744 +41623TIP3 H236477 1.075 4.173 22.878 0.3365 0.4244 -0.1995 +41624TIP3 OH236478 5.033 7.154 19.256 0.5791 0.2203 0.1481 +41624TIP3 H136479 5.061 7.174 19.167 1.7709 -0.4379 0.3487 +41624TIP3 H236480 4.997 7.066 19.251 -2.9867 1.5436 -0.3832 +41625TIP3 OH236481 9.600 11.636 0.443 0.2591 -0.2143 0.1424 +41625TIP3 H136482 9.648 11.564 0.402 0.0479 0.2605 -0.9715 +41625TIP3 H236483 9.668 11.693 0.478 0.4443 -0.6211 0.4497 +41626TIP3 OH236484 3.779 2.799 2.783 0.7206 1.1802 0.2818 +41626TIP3 H136485 3.852 2.740 2.798 0.6105 0.6578 -1.0432 +41626TIP3 H236486 3.774 2.853 2.862 0.7421 -0.6573 1.6211 +41627TIP3 OH236487 0.057 2.035 3.741 -0.3197 -0.1877 -0.4173 +41627TIP3 H136488 0.038 2.126 3.764 -0.1115 -0.1532 -0.3803 +41627TIP3 H236489 0.141 2.017 3.782 -0.3173 -0.3697 -0.5015 +41628TIP3 OH236490 3.036 4.718 19.356 0.7228 -0.1536 -0.3194 +41628TIP3 H136491 3.053 4.804 19.394 2.0262 -0.8664 0.8161 +41628TIP3 H236492 2.977 4.735 19.283 1.3653 1.7619 -0.4452 +41629TIP3 OH236493 3.708 8.412 21.623 0.3104 0.1798 -0.0239 +41629TIP3 H136494 3.636 8.475 21.630 0.0663 -0.1179 0.1351 +41629TIP3 H236495 3.675 8.333 21.665 1.1950 0.4479 1.2032 +41630TIP3 OH236496 0.227 1.310 1.323 -0.0411 0.4294 -0.1862 +41630TIP3 H136497 0.240 1.330 1.416 0.4922 1.2033 -0.4178 +41630TIP3 H236498 0.142 1.347 1.303 -0.4474 -0.2930 0.1326 +41631TIP3 OH236499 8.084 1.692 2.474 0.7951 0.7448 -0.3172 +41631TIP3 H136500 8.138 1.653 2.543 -0.6210 0.5404 0.7304 +41631TIP3 H236501 8.030 1.620 2.442 0.8160 1.0369 -1.0337 +41632TIP3 OH236502 11.621 2.761 2.365 -0.2824 0.1214 -0.0503 +41632TIP3 H136503 11.650 2.827 2.302 0.1267 0.3584 0.3796 +41632TIP3 H236504 11.668 2.681 2.339 0.2570 0.3409 0.2483 +41633TIP3 OH236505 5.727 7.829 21.216 -0.2662 -0.2378 0.1307 +41633TIP3 H136506 5.696 7.865 21.132 2.1869 0.8960 -0.3632 +41633TIP3 H236507 5.704 7.896 21.280 0.0835 0.0455 -0.0380 +41634TIP3 OH236508 4.017 1.600 0.385 0.3542 0.7252 -0.1492 +41634TIP3 H136509 3.974 1.525 0.343 1.1626 1.2365 -1.9821 +41634TIP3 H236510 4.061 1.562 0.461 -0.4456 -0.3906 -0.2084 +41635TIP3 OH236511 3.662 3.251 21.157 -0.5269 0.4555 0.1764 +41635TIP3 H136512 3.715 3.290 21.087 1.5282 -0.3712 1.1877 +41635TIP3 H236513 3.678 3.308 21.232 -1.0183 0.1325 0.5262 +41636TIP3 OH236514 10.565 2.903 20.572 0.0399 -0.5856 0.3618 +41636TIP3 H136515 10.570 2.951 20.654 -1.7592 1.2177 -0.4918 +41636TIP3 H236516 10.656 2.885 20.548 1.0249 3.7440 0.0571 +41637TIP3 OH236517 3.224 9.795 22.776 0.8989 -0.0028 0.1302 +41637TIP3 H136518 3.140 9.771 22.738 0.0949 2.0562 0.4916 +41637TIP3 H236519 3.246 9.879 22.737 0.1245 2.1602 3.8339 +41638TIP3 OH236520 7.302 5.853 22.183 0.0148 -0.1690 -0.5519 +41638TIP3 H136521 7.381 5.846 22.129 -0.5494 -0.0798 -1.4123 +41638TIP3 H236522 7.230 5.837 22.122 -0.6874 0.8363 -0.0146 +41639TIP3 OH236523 8.612 9.687 23.182 0.1561 -0.3220 0.5388 +41639TIP3 H136524 8.615 9.726 23.270 -0.0182 0.6410 0.1332 +41639TIP3 H236525 8.681 9.733 23.134 -0.6074 0.0840 -0.1924 +41640TIP3 OH236526 9.181 10.574 4.301 0.2085 0.2865 0.3337 +41640TIP3 H136527 9.165 10.484 4.275 0.8659 0.5421 -1.0245 +41640TIP3 H236528 9.182 10.623 4.219 0.5163 1.4300 0.9979 +41641TIP3 OH236529 4.233 1.288 1.289 -0.5089 0.1545 -0.0523 +41641TIP3 H136530 4.174 1.359 1.318 0.1961 0.8127 -0.2077 +41641TIP3 H236531 4.290 1.273 1.365 -2.3031 -2.0778 0.9668 +41642TIP3 OH236532 11.175 1.406 2.665 0.2361 -0.3365 0.8738 +41642TIP3 H136533 11.203 1.333 2.610 -0.7364 -1.4534 1.8071 +41642TIP3 H236534 11.101 1.372 2.715 0.4321 0.9558 2.1263 +41643TIP3 OH236535 5.560 6.997 2.022 0.0961 0.7817 -0.0787 +41643TIP3 H136536 5.603 7.005 1.937 -0.7993 -0.2692 -0.6637 +41643TIP3 H236537 5.558 7.086 2.057 -0.3375 1.3983 -1.5875 +41644TIP3 OH236538 11.078 8.179 20.199 0.0850 -0.2944 0.5991 +41644TIP3 H136539 11.130 8.212 20.272 0.4578 -0.2097 0.2978 +41644TIP3 H236540 11.087 8.245 20.131 0.7519 -0.9556 0.0259 +41645TIP3 OH236541 10.742 2.363 22.344 -0.2415 -0.0240 -0.1987 +41645TIP3 H136542 10.653 2.379 22.375 -0.1798 -0.4267 0.2049 +41645TIP3 H236543 10.785 2.318 22.417 0.1100 -0.3905 -0.6245 +41646TIP3 OH236544 7.206 2.669 1.508 0.2807 0.4055 -0.5967 +41646TIP3 H136545 7.139 2.720 1.465 0.8792 -0.7261 -3.0164 +41646TIP3 H236546 7.288 2.713 1.487 0.5215 0.3099 0.1104 +41647TIP3 OH236547 0.622 0.122 23.389 -0.1865 0.4925 -0.0525 +41647TIP3 H136548 0.717 0.109 23.399 0.0243 1.0635 -1.1621 +41647TIP3 H236549 0.614 0.208 23.349 -1.1537 0.2180 -0.4779 +41648TIP3 OH236550 3.241 6.942 2.425 -0.0634 -0.6412 -0.3038 +41648TIP3 H136551 3.237 6.866 2.367 -1.4629 -0.8564 0.0484 +41648TIP3 H236552 3.152 6.951 2.460 0.3257 0.5462 0.4476 +41649TIP3 OH236553 3.298 6.620 3.754 0.3519 0.0914 0.1316 +41649TIP3 H136554 3.359 6.616 3.680 3.0215 -3.1609 2.2199 +41649TIP3 H236555 3.229 6.558 3.732 -0.7082 1.5534 -0.9118 +41650TIP3 OH236556 8.008 8.844 0.850 0.9006 0.3440 0.5131 +41650TIP3 H136557 7.927 8.850 0.800 0.6102 1.1903 1.0677 +41650TIP3 H236558 8.071 8.806 0.789 0.5798 1.4371 -0.5346 +41651TIP3 OH236559 3.078 4.151 21.185 -0.2010 -0.5539 -0.1973 +41651TIP3 H136560 3.052 4.159 21.277 -0.2537 -0.4269 -0.2241 +41651TIP3 H236561 3.124 4.067 21.180 -0.1054 -0.5118 -0.0321 +41652TIP3 OH236562 2.176 8.425 19.541 0.0555 0.1976 0.2264 +41652TIP3 H136563 2.097 8.373 19.558 -1.4420 2.3585 0.3863 +41652TIP3 H236564 2.179 8.432 19.446 -0.2644 0.5413 0.2384 +41653TIP3 OH236565 2.515 4.331 0.927 0.2200 0.8548 -0.0203 +41653TIP3 H136566 2.483 4.322 0.838 2.0389 -0.5983 -0.5747 +41653TIP3 H236567 2.576 4.404 0.923 0.5290 0.5968 -0.0428 +41654TIP3 OH236568 7.784 2.563 21.939 -0.2108 -0.0667 0.0754 +41654TIP3 H136569 7.745 2.483 21.903 -0.4218 0.7899 -1.7128 +41654TIP3 H236570 7.709 2.619 21.959 -0.0792 1.3347 -2.7787 +41655TIP3 OH236571 11.708 2.708 1.410 0.4264 0.1352 0.2911 +41655TIP3 H136572 11.676 2.713 1.500 1.1962 -0.5423 0.6180 +41655TIP3 H236573 11.641 2.752 1.358 0.5947 1.7053 1.3339 +41656TIP3 OH236574 10.477 0.869 3.962 0.4577 0.0088 -0.2076 +41656TIP3 H136575 10.410 0.800 3.959 -0.0805 0.5589 -1.5924 +41656TIP3 H236576 10.541 0.837 4.027 -1.1156 -0.5314 1.1594 +41657TIP3 OH236577 2.603 10.831 0.437 0.1395 -0.1947 -0.2925 +41657TIP3 H136578 2.546 10.903 0.409 0.2600 -0.0832 -0.2540 +41657TIP3 H236579 2.543 10.760 0.460 0.0462 -0.5069 -1.4225 +41658TIP3 OH236580 5.918 4.509 22.392 0.4341 -0.4279 -0.5990 +41658TIP3 H136581 5.970 4.583 22.424 0.0693 -0.3662 -0.1323 +41658TIP3 H236582 5.876 4.541 22.312 0.5241 -0.2318 -0.5687 +41659TIP3 OH236583 11.342 3.969 21.775 -0.1105 0.2553 -0.1097 +41659TIP3 H136584 11.426 3.933 21.748 0.7951 0.6721 1.9616 +41659TIP3 H236585 11.345 4.061 21.749 0.7108 0.6315 1.2450 +41660TIP3 OH236586 0.174 0.351 3.392 -0.1757 1.0030 -0.4052 +41660TIP3 H136587 0.158 0.261 3.365 0.8722 0.7537 -0.2049 +41660TIP3 H236588 0.257 0.375 3.351 -0.0515 1.6146 0.1803 +41661TIP3 OH236589 8.163 6.817 3.728 0.3844 -0.8889 -0.1158 +41661TIP3 H136590 8.075 6.802 3.762 0.4565 -2.9118 -0.6887 +41661TIP3 H236591 8.209 6.862 3.799 -1.1566 0.5323 0.0730 +41662TIP3 OH236592 5.329 2.151 22.993 -0.5850 -0.0953 0.6330 +41662TIP3 H136593 5.403 2.092 23.006 1.0412 2.0459 1.7898 +41662TIP3 H236594 5.317 2.153 22.898 -0.1459 -1.5923 0.5184 +41663TIP3 OH236595 1.382 4.605 19.222 0.0557 0.0228 0.6801 +41663TIP3 H136596 1.337 4.586 19.140 1.7017 2.3582 -0.8926 +41663TIP3 H236597 1.329 4.672 19.264 1.2503 1.8326 -0.5517 +41664TIP3 OH236598 10.739 8.001 1.213 0.7154 -0.7863 -0.5663 +41664TIP3 H136599 10.737 7.984 1.308 0.2105 0.5914 -0.3118 +41664TIP3 H236600 10.666 7.948 1.178 1.4302 -1.9698 -0.3305 +41665TIP3 OH236601 11.499 0.780 20.569 -0.5552 -0.0221 -0.1310 +41665TIP3 H136602 11.476 0.868 20.599 -0.2084 0.2021 -0.5156 +41665TIP3 H236603 11.439 0.762 20.497 2.0593 1.6399 -2.9667 +41666TIP3 OH236604 7.087 5.596 23.378 -0.0811 0.0848 0.3158 +41666TIP3 H136605 7.107 5.546 23.299 1.0986 -0.6116 1.0372 +41666TIP3 H236606 7.069 5.530 23.445 0.0651 0.6483 0.9222 +41667TIP3 OH236607 4.129 0.914 21.094 -0.2932 0.1732 0.2801 +41667TIP3 H136608 4.141 0.875 21.007 -1.7893 0.0870 0.0875 +41667TIP3 H236609 4.101 1.004 21.076 0.5784 0.5492 0.7079 +41668TIP3 OH236610 3.186 5.786 22.387 0.0906 -0.3262 -0.5370 +41668TIP3 H136611 3.110 5.741 22.424 -0.3560 1.9550 1.6034 +41668TIP3 H236612 3.255 5.773 22.452 0.2289 1.1713 -0.3455 +41669TIP3 OH236613 6.012 1.833 1.154 -0.3232 0.3754 0.0185 +41669TIP3 H136614 6.046 1.757 1.201 -2.4145 0.3266 1.6223 +41669TIP3 H236615 6.018 1.809 1.061 2.1703 -0.3048 0.2795 +41670TIP3 OH236616 6.017 9.715 8.124 -0.3019 -0.3031 0.0981 +41670TIP3 H136617 6.013 9.758 8.038 0.5254 -0.4945 -0.0462 +41670TIP3 H236618 6.097 9.748 8.163 -1.2169 0.6161 1.2714 +41671TIP3 OH236619 0.544 0.534 3.998 0.3986 -0.4598 -0.5574 +41671TIP3 H136620 0.453 0.560 3.982 0.4636 -0.1180 -0.3868 +41671TIP3 H236621 0.557 0.457 3.943 -0.3523 -1.2042 0.2753 +41672TIP3 OH236622 5.958 11.426 2.479 -0.0457 0.4476 0.5463 +41672TIP3 H136623 6.010 11.504 2.503 -1.6862 1.6547 0.3615 +41672TIP3 H236624 5.878 11.435 2.531 -0.5759 -0.7440 -0.0516 +41673TIP3 OH236625 1.602 1.381 21.442 -0.2257 -0.4023 0.4510 +41673TIP3 H136626 1.577 1.289 21.445 -0.8615 -0.2438 0.2670 +41673TIP3 H236627 1.546 1.424 21.507 0.4407 -0.2253 0.9212 +41674TIP3 OH236628 11.640 1.864 0.746 -0.2348 -0.1761 -0.6340 +41674TIP3 H136629 11.670 1.919 0.818 2.4120 -0.2766 -1.5444 +41674TIP3 H236630 11.545 1.855 0.760 0.0056 0.7261 2.1259 +41675TIP3 OH236631 6.183 2.826 3.499 -0.3122 -0.1204 -0.1255 +41675TIP3 H136632 6.245 2.838 3.427 -0.1517 -2.0357 -0.3687 +41675TIP3 H236633 6.103 2.797 3.456 -0.5040 -0.3635 0.3900 +41676TIP3 OH236634 4.863 3.795 22.122 0.6987 -0.5004 -0.5354 +41676TIP3 H136635 4.890 3.887 22.126 -0.5856 0.0271 -2.4228 +41676TIP3 H236636 4.934 3.752 22.074 2.7391 -1.2114 2.7814 +41677TIP3 OH236637 11.094 8.145 19.400 0.7861 0.2533 -0.3661 +41677TIP3 H136638 11.015 8.092 19.411 -0.1912 0.9782 -3.0543 +41677TIP3 H236639 11.079 8.221 19.456 -0.2957 0.2294 -0.5974 +41678TIP3 OH236640 10.701 3.434 1.524 -0.0336 0.0933 -0.5084 +41678TIP3 H136641 10.726 3.464 1.611 -1.7324 -1.2819 0.5069 +41678TIP3 H236642 10.638 3.498 1.493 -1.0147 -0.5005 0.1930 +41679TIP3 OH236643 3.806 6.680 23.360 0.6423 0.5277 -0.3055 +41679TIP3 H136644 3.814 6.771 23.388 -1.7745 0.5098 0.6710 +41679TIP3 H236645 3.730 6.646 23.407 -0.6611 -0.9921 -3.2066 +41680TIP3 OH236646 6.311 11.456 1.309 -0.1847 -0.3741 -0.0886 +41680TIP3 H136647 6.315 11.460 1.214 1.7127 -0.8293 -0.0788 +41680TIP3 H236648 6.281 11.367 1.329 1.5073 -1.0376 -0.3051 +41681TIP3 OH236649 6.410 9.055 17.695 -0.0651 -0.6116 0.1143 +41681TIP3 H136650 6.476 9.123 17.713 1.5210 -2.1064 0.1941 +41681TIP3 H236651 6.385 9.069 17.604 0.8959 -0.4409 -0.1321 +41682TIP3 OH236652 4.178 8.055 20.035 -0.0896 -0.2051 0.4299 +41682TIP3 H136653 4.185 8.073 19.941 -0.0478 -1.0956 0.2553 +41682TIP3 H236654 4.089 8.082 20.057 0.4010 1.4632 0.4727 +41683TIP3 OH236655 1.930 4.673 0.121 0.1028 -0.2062 0.2529 +41683TIP3 H136656 2.019 4.686 0.088 0.0273 -0.8383 -0.2061 +41683TIP3 H236657 1.886 4.756 0.103 0.0377 -0.5625 -1.3416 +41684TIP3 OH236658 8.279 6.792 21.521 0.3693 0.3031 0.0538 +41684TIP3 H136659 8.352 6.826 21.470 0.1953 0.1585 -0.3006 +41684TIP3 H236660 8.244 6.867 21.568 0.7887 0.3573 0.2769 +41685TIP3 OH236661 7.414 0.618 0.865 -0.2077 0.1390 0.2671 +41685TIP3 H136662 7.368 0.683 0.814 -0.8989 0.0068 0.7021 +41685TIP3 H236663 7.407 0.649 0.956 -0.2490 -0.3595 0.4385 +41686TIP3 OH236664 8.086 5.039 1.392 0.3855 0.7535 -0.2345 +41686TIP3 H136665 8.104 5.093 1.469 0.4595 -2.7981 2.5062 +41686TIP3 H236666 7.991 5.034 1.387 0.3819 0.7525 -0.1711 +41687TIP3 OH236667 8.127 5.595 1.972 0.0347 0.4554 -0.3043 +41687TIP3 H136668 8.168 5.633 2.049 -2.0665 1.1786 0.5236 +41687TIP3 H236669 8.197 5.592 1.907 1.8417 -0.1222 1.5718 +41688TIP3 OH236670 11.405 2.071 2.736 0.2850 -0.3698 0.0408 +41688TIP3 H136671 11.418 2.163 2.758 1.7505 -0.9316 1.7438 +41688TIP3 H236672 11.310 2.057 2.743 -0.0198 1.1080 -0.7936 +41689TIP3 OH236673 10.847 8.383 1.798 -0.0512 0.0686 0.2114 +41689TIP3 H136674 10.865 8.420 1.884 -0.3675 0.3613 0.1572 +41689TIP3 H236675 10.924 8.406 1.745 0.4728 -0.7400 0.5996 +41690TIP3 OH236676 4.255 3.874 19.855 -0.7248 0.2716 -0.1663 +41690TIP3 H136677 4.184 3.863 19.791 -0.5290 0.6614 -0.4617 +41690TIP3 H236678 4.335 3.878 19.801 -0.5141 0.1567 0.1375 +41691TIP3 OH236679 2.032 3.040 18.782 -0.1213 -0.1792 0.6850 +41691TIP3 H136680 1.961 2.993 18.739 -0.2277 1.1753 -0.6740 +41691TIP3 H236681 2.002 3.130 18.788 1.4101 0.3920 0.2288 +41692TIP3 OH236682 3.074 8.991 0.345 0.0221 0.3514 -0.4043 +41692TIP3 H136683 3.144 8.928 0.328 1.1332 1.4263 0.0009 +41692TIP3 H236684 3.105 9.040 0.422 -1.4810 0.4371 0.1751 +41693TIP3 OH236685 2.057 6.662 1.954 0.2630 -0.3267 0.5306 +41693TIP3 H136686 2.119 6.601 1.995 -0.2111 -2.3690 -1.5538 +41693TIP3 H236687 2.055 6.635 1.862 -1.3748 1.7266 -0.1066 +41694TIP3 OH236688 5.210 4.356 3.949 -0.3147 0.0976 -0.4905 +41694TIP3 H136689 5.277 4.340 4.015 -1.2846 -0.6914 0.3433 +41694TIP3 H236690 5.178 4.269 3.925 0.0479 0.3589 -2.0695 +41695TIP3 OH236691 10.807 9.419 0.874 -0.1284 -0.0071 -0.2203 +41695TIP3 H136692 10.715 9.425 0.899 -0.2317 -1.0511 -0.3327 +41695TIP3 H236693 10.855 9.449 0.951 -0.5540 0.3929 -0.1080 +41696TIP3 OH236694 6.182 2.331 4.202 -0.1833 -0.1768 -0.1983 +41696TIP3 H136695 6.252 2.389 4.172 -0.3987 0.2030 0.0313 +41696TIP3 H236696 6.185 2.257 4.141 -0.1295 0.2361 -0.7032 +41697TIP3 OH236697 10.089 9.421 0.566 0.1953 -0.3807 -0.4362 +41697TIP3 H136698 10.099 9.328 0.547 1.5806 -0.1564 -0.9740 +41697TIP3 H236699 10.130 9.433 0.652 0.2557 -0.2296 -0.4850 +41698TIP3 OH236700 6.905 11.442 1.282 -0.0503 0.2213 0.0649 +41698TIP3 H136701 6.849 11.392 1.222 0.8704 -1.0814 0.2446 +41698TIP3 H236702 6.860 11.437 1.366 0.6201 -1.3894 0.3618 +41699TIP3 OH236703 3.470 11.223 20.683 0.5706 0.4484 -0.0122 +41699TIP3 H136704 3.530 11.148 20.681 0.7532 0.5469 0.9926 +41699TIP3 H236705 3.440 11.232 20.593 1.9199 0.2740 -0.5123 +41700TIP3 OH236706 2.031 2.075 19.139 0.2220 -0.4820 -0.2149 +41700TIP3 H136707 2.042 2.093 19.232 1.3864 0.3610 -0.4853 +41700TIP3 H236708 1.967 2.141 19.110 0.7566 0.0415 -0.2315 +41701TIP3 OH236709 0.800 1.573 20.692 0.1797 0.3539 0.1735 +41701TIP3 H136710 0.785 1.481 20.711 0.2400 0.1929 -0.5576 +41701TIP3 H236711 0.735 1.595 20.625 0.8999 0.5471 -0.4759 +41702TIP3 OH236712 5.126 7.236 2.648 -0.2170 0.5138 -0.4055 +41702TIP3 H136713 5.187 7.297 2.606 -0.2632 0.8526 0.0221 +41702TIP3 H236714 5.174 7.154 2.653 -0.6238 0.1153 -2.2328 +41703TIP3 OH236715 10.166 11.637 20.843 -0.4283 -0.5635 0.1070 +41703TIP3 H136716 10.136 11.692 20.916 1.4194 0.6777 -0.0080 +41703TIP3 H236717 10.096 11.646 20.778 -0.8706 0.4742 0.6781 +41704TIP3 OH236718 0.695 2.058 19.347 -0.2813 0.3155 -0.3559 +41704TIP3 H136719 0.650 1.986 19.302 -0.3520 0.7756 -1.0316 +41704TIP3 H236720 0.785 2.053 19.314 0.1043 -0.3931 0.7375 +41705TIP3 OH236721 9.143 4.296 1.099 0.4651 0.0629 0.4359 +41705TIP3 H136722 9.069 4.242 1.128 1.2139 -0.3297 1.6736 +41705TIP3 H236723 9.160 4.266 1.010 2.6662 -3.8970 1.9514 +41706TIP3 OH236724 9.739 1.155 3.210 -0.3129 -0.2417 0.1892 +41706TIP3 H136725 9.719 1.223 3.275 -1.0538 0.0768 -0.3611 +41706TIP3 H236726 9.726 1.198 3.126 -0.2875 -0.9239 -0.1683 +41707TIP3 OH236727 11.610 3.234 20.071 -0.1892 -0.0957 0.0463 +41707TIP3 H136728 11.655 3.294 20.131 -0.9605 1.3900 -0.7926 +41707TIP3 H236729 11.647 3.148 20.091 0.8876 0.6271 1.3742 +41708TIP3 OH236730 10.043 10.119 22.346 -0.4215 0.2237 -0.1852 +41708TIP3 H136731 9.975 10.155 22.403 -1.6124 -0.3323 -1.1896 +41708TIP3 H236732 10.027 10.025 22.346 -0.8579 0.2626 -1.8815 +41709TIP3 OH236733 4.433 6.958 0.469 -0.3889 -0.0872 -0.0315 +41709TIP3 H136734 4.427 6.867 0.437 1.2839 0.2152 -1.3362 +41709TIP3 H236735 4.515 6.960 0.518 -0.4553 0.7168 0.0459 +41710TIP3 OH236736 9.007 8.145 23.564 -0.2489 -0.0580 -0.4489 +41710TIP3 H136737 9.021 8.087 23.489 -1.8166 0.5393 -1.2632 +41710TIP3 H236738 9.093 8.153 23.605 0.1893 -2.2327 -0.8202 +41711TIP3 OH236739 0.605 1.626 4.003 -0.8317 -0.1552 0.1353 +41711TIP3 H136740 0.611 1.653 3.911 -1.2426 -0.2070 0.0930 +41711TIP3 H236741 0.516 1.592 4.013 -0.8945 0.1393 0.6286 +41712TIP3 OH236742 5.676 0.110 1.439 0.0831 -0.2716 -0.4733 +41712TIP3 H136743 5.662 0.105 1.344 1.9594 1.3942 -0.9174 +41712TIP3 H236744 5.681 0.204 1.457 0.9373 -0.5891 1.0768 +41713TIP3 OH236745 2.619 10.677 0.768 -0.0862 0.7723 -0.2043 +41713TIP3 H136746 2.680 10.644 0.702 0.6350 1.5214 0.0614 +41713TIP3 H236747 2.670 10.743 0.816 -0.7138 0.5116 0.8481 +41714TIP3 OH236748 11.637 9.044 1.343 -0.6837 0.1593 0.2044 +41714TIP3 H136749 11.545 9.060 1.322 -0.1764 0.7194 -1.7236 +41714TIP3 H236750 11.644 9.069 1.435 -2.2690 0.9235 0.1590 +41715TIP3 OH236751 3.148 3.698 19.626 0.0831 0.4908 -0.3957 +41715TIP3 H136752 3.074 3.661 19.577 0.0272 0.3244 -0.1879 +41715TIP3 H236753 3.136 3.793 19.619 -0.3260 0.4631 -0.1006 +41716TIP3 OH236754 7.819 10.719 2.509 0.0721 0.1013 -0.2574 +41716TIP3 H136755 7.814 10.812 2.530 -0.9624 0.3583 -1.4440 +41716TIP3 H236756 7.731 10.697 2.478 0.4424 -1.1412 -0.5057 +41717TIP3 OH236757 10.920 2.841 22.961 -0.1352 0.2249 -0.2427 +41717TIP3 H136758 10.997 2.786 22.973 -0.9210 -1.1563 -1.2627 +41717TIP3 H236759 10.945 2.901 22.890 1.0041 1.8089 1.4034 +41718TIP3 OH236760 1.122 10.130 2.211 0.0772 -0.0396 0.3664 +41718TIP3 H136761 1.081 10.211 2.180 1.0082 1.0002 1.7059 +41718TIP3 H236762 1.216 10.144 2.198 0.3715 -0.2613 1.9597 +41719TIP3 OH236763 5.106 2.310 22.398 0.6399 -0.6413 0.1178 +41719TIP3 H136764 5.082 2.373 22.329 0.8642 0.4087 0.9728 +41719TIP3 H236765 5.162 2.247 22.354 -1.0639 -1.3340 -1.1967 +41720TIP3 OH236766 9.953 7.851 2.179 0.2548 -0.2424 0.0359 +41720TIP3 H136767 9.902 7.796 2.239 -1.0916 -0.3756 -1.1794 +41720TIP3 H236768 9.929 7.820 2.092 2.4024 -0.2546 -0.6030 +41721TIP3 OH236769 1.770 0.382 0.502 0.4532 -0.0415 0.0079 +41721TIP3 H136770 1.763 0.432 0.421 -1.2138 -0.7293 -0.3131 +41721TIP3 H236771 1.834 0.314 0.483 0.5952 0.2305 -0.4974 +41722TIP3 OH236772 10.622 4.917 0.877 -0.4372 -0.2615 0.3045 +41722TIP3 H136773 10.570 4.930 0.798 -0.5606 -0.3269 0.3739 +41722TIP3 H236774 10.671 4.998 0.889 1.5950 -1.1395 -1.3072 +41723TIP3 OH236775 0.533 10.253 22.582 0.3042 0.5318 0.3319 +41723TIP3 H136776 0.546 10.159 22.566 0.3725 0.5041 0.5495 +41723TIP3 H236777 0.538 10.293 22.496 -1.0499 0.1794 0.0615 +41724TIP3 OH236778 10.371 10.262 1.915 0.4484 0.2742 0.0912 +41724TIP3 H136779 10.423 10.227 1.842 -0.1095 -1.0294 0.2854 +41724TIP3 H236780 10.422 10.240 1.993 -0.5308 -1.3639 0.3125 +41725TIP3 OH236781 4.243 3.489 3.741 0.6966 -0.4846 -0.1757 +41725TIP3 H136782 4.308 3.428 3.706 0.2235 -0.1920 -1.6705 +41725TIP3 H236783 4.278 3.575 3.720 0.0265 -0.3192 -0.6469 +41726TIP3 OH236784 5.045 6.382 4.866 -0.5088 0.2670 0.1438 +41726TIP3 H136785 5.127 6.398 4.818 -0.9484 -1.7132 -1.3939 +41726TIP3 H236786 4.977 6.394 4.800 -1.3817 0.7157 1.1160 +41727TIP3 OH236787 9.378 3.684 2.997 -0.6781 0.2664 -0.3089 +41727TIP3 H136788 9.373 3.620 2.927 -0.0009 0.3916 -0.4804 +41727TIP3 H236789 9.331 3.761 2.964 -0.6829 0.1903 -0.4767 +41728TIP3 OH236790 4.326 2.401 0.209 -0.1396 1.0998 0.2307 +41728TIP3 H136791 4.353 2.425 0.121 -0.1624 0.2561 -0.0105 +41728TIP3 H236792 4.323 2.306 0.209 -0.1610 1.0850 1.1369 +41729TIP3 OH236793 5.679 2.675 0.591 0.1771 -0.1150 -0.1057 +41729TIP3 H136794 5.597 2.649 0.633 -0.7188 3.0607 0.4474 +41729TIP3 H236795 5.744 2.671 0.662 -0.4070 1.0749 0.5399 +41730TIP3 OH236796 9.532 1.361 1.205 -0.1647 0.2096 -0.2221 +41730TIP3 H136797 9.617 1.393 1.236 -0.9915 0.6175 1.7197 +41730TIP3 H236798 9.504 1.427 1.141 0.3022 0.8572 0.2315 +41731TIP3 OH236799 7.512 5.547 0.873 0.4518 0.2334 0.5591 +41731TIP3 H136800 7.437 5.600 0.902 -0.6352 0.0013 -1.6575 +41731TIP3 H236801 7.556 5.602 0.808 0.3522 -0.8533 -0.4512 +41732TIP3 OH236802 8.819 0.128 2.813 0.3053 -0.0829 -0.1517 +41732TIP3 H136803 8.760 0.186 2.765 -0.8891 0.5566 1.9518 +41732TIP3 H236804 8.895 0.182 2.833 0.3564 -0.0464 -0.4424 +41733TIP3 OH236805 4.950 7.927 1.503 -0.1050 0.1442 0.6182 +41733TIP3 H136806 4.914 7.851 1.457 1.9447 -0.7636 0.3916 +41733TIP3 H236807 4.925 7.914 1.595 -2.6372 1.0056 0.1059 +41734TIP3 OH236808 11.331 5.790 2.458 0.5319 0.3289 0.1940 +41734TIP3 H136809 11.284 5.708 2.477 0.6877 0.2435 0.2058 +41734TIP3 H236810 11.420 5.775 2.487 1.3375 -0.5606 -2.4299 +41735TIP3 OH236811 7.727 10.620 2.115 -0.1512 -0.3723 -0.3051 +41735TIP3 H136812 7.676 10.634 2.035 -0.1501 -0.5562 -0.3387 +41735TIP3 H236813 7.816 10.645 2.090 -0.0503 -0.9385 -0.5196 +41736TIP3 OH236814 9.773 7.321 2.486 0.6052 -0.5594 -0.6008 +41736TIP3 H136815 9.752 7.352 2.573 1.9348 -0.0546 -0.4392 +41736TIP3 H236816 9.706 7.359 2.429 0.7435 0.5375 -0.0430 +41737TIP3 OH236817 11.706 7.712 0.853 0.2514 0.0825 0.4897 +41737TIP3 H136818 11.628 7.680 0.898 0.4039 1.1192 1.5386 +41737TIP3 H236819 11.679 7.797 0.817 0.3478 -0.4110 -0.7796 +41738TIP3 OH236820 0.281 6.831 19.560 -0.2660 0.3348 0.3204 +41738TIP3 H136821 0.373 6.802 19.562 -0.3011 0.1995 0.0679 +41738TIP3 H236822 0.258 6.830 19.467 -1.2875 -2.0642 0.5157 +41739TIP3 OH236823 6.682 5.600 22.677 0.0940 0.1494 -0.1734 +41739TIP3 H136824 6.758 5.569 22.627 -0.1735 0.6515 -0.9109 +41739TIP3 H236825 6.719 5.654 22.747 0.4901 -0.8073 0.3716 +41740TIP3 OH236826 7.431 7.170 20.599 -0.0801 0.4484 0.8176 +41740TIP3 H136827 7.362 7.225 20.637 0.8727 1.7953 0.6440 +41740TIP3 H236828 7.491 7.231 20.557 0.7652 -0.7700 0.1876 +41741TIP3 OH236829 1.136 7.048 19.428 0.2749 0.2312 0.4830 +41741TIP3 H136830 1.048 7.054 19.390 -0.1464 0.3599 1.4518 +41741TIP3 H236831 1.158 7.138 19.453 0.8334 0.2544 -0.0486 +41742TIP3 OH236832 0.994 6.453 20.566 0.0370 0.0061 0.1500 +41742TIP3 H136833 0.989 6.548 20.578 0.5769 -0.1914 2.4293 +41742TIP3 H236834 0.932 6.417 20.629 -0.2989 -1.1774 -0.8136 +41743TIP3 OH236835 0.811 9.617 20.247 0.2472 -0.1534 -0.4392 +41743TIP3 H136836 0.861 9.541 20.217 -0.3583 -0.3265 -1.0317 +41743TIP3 H236837 0.874 9.689 20.245 0.2516 -0.1594 -2.1330 +41744TIP3 OH236838 6.915 4.023 0.012 -0.2876 -0.0850 0.3695 +41744TIP3 H136839 6.847 4.032 0.079 0.3785 -0.0023 1.0552 +41744TIP3 H236840 6.984 4.083 0.041 -0.9260 1.7450 -1.6268 +41745TIP3 OH236841 5.399 10.161 1.496 -0.2448 -0.2761 -0.3235 +41745TIP3 H136842 5.432 10.188 1.411 -1.1049 -0.0081 -0.5806 +41745TIP3 H236843 5.341 10.232 1.524 1.0641 0.2819 1.1163 +41746TIP3 OH236844 3.348 8.714 23.280 -0.1613 0.3696 0.0381 +41746TIP3 H136845 3.365 8.719 23.186 -2.5562 2.0162 -0.4126 +41746TIP3 H236846 3.368 8.624 23.304 -0.5162 -0.3938 -2.3013 +41747TIP3 OH236847 2.395 0.624 3.165 0.8821 0.4525 -0.2647 +41747TIP3 H136848 2.418 0.532 3.178 0.4086 0.2331 -0.9230 +41747TIP3 H236849 2.319 0.622 3.108 1.2297 1.2740 -0.7853 +41748TIP3 OH236850 10.519 7.677 22.961 0.1470 0.1412 -0.0470 +41748TIP3 H136851 10.576 7.688 23.037 0.3874 -0.5078 -0.1282 +41748TIP3 H236852 10.476 7.762 22.951 3.2049 1.6403 -1.6985 +41749TIP3 OH236853 3.419 8.972 23.322 0.1833 -0.3029 -0.4833 +41749TIP3 H136854 3.386 8.884 23.305 -1.0088 -0.0859 0.5084 +41749TIP3 H236855 3.358 9.030 23.277 0.6311 0.0446 -0.6529 +41750TIP3 OH236856 2.281 0.860 20.746 0.2888 0.5853 -0.2475 +41750TIP3 H136857 2.272 0.850 20.841 -0.2275 0.7480 -0.2735 +41750TIP3 H236858 2.338 0.788 20.719 -0.5234 -0.1838 0.0285 +41751TIP3 OH236859 2.524 8.296 1.994 -0.2007 -0.3574 -0.0807 +41751TIP3 H136860 2.570 8.322 2.074 0.9324 1.0642 -1.1285 +41751TIP3 H236861 2.568 8.217 1.965 -0.4796 -0.7603 0.5762 +41752TIP3 OH236862 9.680 0.985 22.623 -0.2181 -0.2173 -0.1522 +41752TIP3 H136863 9.631 1.028 22.552 -0.9526 0.2711 0.6341 +41752TIP3 H236864 9.697 0.897 22.590 2.2503 0.9156 -2.2473 +41753TIP3 OH236865 0.724 9.776 3.696 -0.3800 -0.5209 0.1793 +41753TIP3 H136866 0.645 9.725 3.680 -1.0958 0.7572 -0.4941 +41753TIP3 H236867 0.692 9.863 3.722 0.7413 0.7635 -2.4179 +41754TIP3 OH236868 7.425 10.106 0.468 -0.5370 0.1674 -0.5919 +41754TIP3 H136869 7.494 10.151 0.518 -0.6841 -0.8806 0.6171 +41754TIP3 H236870 7.379 10.176 0.422 0.7928 0.9785 -0.7557 +41755TIP3 OH236871 10.607 3.455 21.463 0.3460 -0.5530 -0.1705 +41755TIP3 H136872 10.549 3.496 21.399 0.1750 -0.4362 0.0565 +41755TIP3 H236873 10.645 3.528 21.511 0.0381 -0.6561 0.2356 +41756TIP3 OH236874 4.647 4.904 3.502 0.1000 0.4499 0.4236 +41756TIP3 H136875 4.729 4.867 3.535 1.0118 2.1663 0.2102 +41756TIP3 H236876 4.579 4.850 3.542 1.3182 -1.3053 0.2651 +41757TIP3 OH236877 2.674 4.741 2.269 0.0047 -0.6749 0.0368 +41757TIP3 H136878 2.718 4.770 2.349 -1.1645 2.0840 -0.1968 +41757TIP3 H236879 2.600 4.688 2.300 0.2408 -0.6051 0.7294 +41758TIP3 OH236880 6.104 2.965 21.908 -0.0403 0.8944 -0.7936 +41758TIP3 H136881 6.074 2.930 21.824 0.6353 -0.8599 -0.3265 +41758TIP3 H236882 6.199 2.959 21.905 -0.0560 -0.7120 0.7025 +41759TIP3 OH236883 4.712 8.656 22.667 0.1340 -0.8383 0.0113 +41759TIP3 H136884 4.656 8.729 22.697 -0.6215 -2.2908 2.4101 +41759TIP3 H236885 4.793 8.666 22.717 0.0278 -1.6047 0.3529 +41760TIP3 OH236886 11.080 0.783 0.681 -0.4961 -0.5185 -0.7396 +41760TIP3 H136887 10.986 0.777 0.667 -0.7240 -1.4142 0.9187 +41760TIP3 H236888 11.090 0.792 0.775 1.1090 -1.5401 -0.7644 +41761TIP3 OH236889 2.125 11.419 21.124 -0.1407 0.3607 0.4573 +41761TIP3 H136890 2.165 11.416 21.037 0.3086 -0.0593 0.6720 +41761TIP3 H236891 2.138 11.509 21.154 -1.5352 0.8988 -0.4697 +41762TIP3 OH236892 3.473 11.163 22.856 0.4481 -0.2304 -0.3789 +41762TIP3 H136893 3.521 11.130 22.780 0.3685 -0.8750 -0.1607 +41762TIP3 H236894 3.423 11.088 22.887 1.5203 -0.3791 1.1314 +41763TIP3 OH236895 10.111 1.583 0.403 -0.3194 -0.0612 0.6232 +41763TIP3 H136896 10.157 1.558 0.323 -0.6060 0.6518 0.2307 +41763TIP3 H236897 10.170 1.555 0.473 -0.0337 -0.6328 0.1711 +41764TIP3 OH236898 4.297 10.097 20.606 -0.2192 0.4156 0.3814 +41764TIP3 H136899 4.270 10.093 20.698 0.7128 1.7851 0.7562 +41764TIP3 H236900 4.339 10.183 20.598 -0.2625 0.3051 -1.3242 +41765TIP3 OH236901 0.662 6.617 22.336 -0.2377 0.5989 -0.1074 +41765TIP3 H136902 0.670 6.667 22.255 0.3522 0.1534 -0.3289 +41765TIP3 H236903 0.719 6.663 22.398 -0.3750 0.7048 -0.0574 +41766TIP3 OH236904 9.080 10.776 22.642 -0.3555 0.0340 0.1361 +41766TIP3 H136905 9.099 10.700 22.697 -0.4946 -0.8218 -0.9486 +41766TIP3 H236906 9.024 10.832 22.696 1.0606 0.1688 1.5353 +41767TIP3 OH236907 4.872 2.942 2.091 0.0293 -0.3038 0.0261 +41767TIP3 H136908 4.915 2.883 2.153 -3.2796 0.3445 3.3025 +41767TIP3 H236909 4.820 2.884 2.036 1.4611 -0.7678 -0.8770 +41768TIP3 OH236910 4.638 0.886 22.586 0.1228 -0.1090 -0.8771 +41768TIP3 H136911 4.575 0.934 22.533 1.4319 -0.0740 -2.4870 +41768TIP3 H236912 4.586 0.823 22.635 -1.2907 0.8772 -1.0590 +41769TIP3 OH236913 3.992 9.550 22.562 0.1262 0.1343 -0.0919 +41769TIP3 H136914 4.084 9.531 22.579 -0.2652 -1.4939 0.4307 +41769TIP3 H236915 3.984 9.547 22.467 0.1819 -2.2582 -0.0876 +41770TIP3 OH236916 9.386 1.910 2.561 -0.1388 -0.5130 -0.5080 +41770TIP3 H136917 9.403 1.839 2.623 1.2089 0.2216 0.0004 +41770TIP3 H236918 9.352 1.982 2.614 -0.0823 -0.2717 -0.7952 +41771TIP3 OH236919 9.033 5.157 20.314 -0.0679 0.0816 0.9237 +41771TIP3 H136920 9.042 5.237 20.262 -3.0259 -0.9278 -1.4060 +41771TIP3 H236921 9.101 5.099 20.279 -1.7459 -0.4431 -1.7813 +41772TIP3 OH236922 0.312 7.921 21.275 0.3104 0.3159 -0.1766 +41772TIP3 H136923 0.270 8.007 21.286 -0.2403 0.0268 0.0445 +41772TIP3 H236924 0.389 7.925 21.332 -1.1051 -0.2330 1.8910 +41773TIP3 OH236925 8.153 5.035 21.700 0.1595 -0.0214 -0.4845 +41773TIP3 H136926 8.170 4.950 21.659 0.0298 -0.5913 0.5957 +41773TIP3 H236927 8.102 5.083 21.636 0.2640 -0.7474 -1.1271 +41774TIP3 OH236928 2.513 2.245 2.417 -0.4254 -0.0230 0.3329 +41774TIP3 H136929 2.487 2.295 2.495 -1.0122 -2.1578 1.5951 +41774TIP3 H236930 2.587 2.192 2.446 -0.1823 -0.3260 -0.7933 +41775TIP3 OH236931 5.493 1.689 0.891 0.3368 0.5895 0.0751 +41775TIP3 H136932 5.425 1.628 0.920 0.5814 0.9952 1.5920 +41775TIP3 H236933 5.532 1.647 0.814 1.1188 -1.6510 1.5845 +41776TIP3 OH236934 9.648 10.861 2.922 0.3941 -0.1799 -0.2181 +41776TIP3 H136935 9.740 10.839 2.936 0.3541 -0.9542 -1.0998 +41776TIP3 H236936 9.605 10.831 3.002 0.9272 0.3835 0.2934 +41777TIP3 OH236937 9.358 10.661 1.911 0.0143 0.7443 -0.2940 +41777TIP3 H136938 9.376 10.748 1.945 1.5235 1.1535 -1.9261 +41777TIP3 H236939 9.266 10.662 1.887 0.0361 1.9368 -0.3698 +41778TIP3 OH236940 9.506 10.907 21.131 0.6510 0.3717 -0.1389 +41778TIP3 H136941 9.543 10.976 21.186 1.0739 1.5959 -1.8520 +41778TIP3 H236942 9.572 10.837 21.133 2.3563 1.8277 -1.7872 +41779TIP3 OH236943 1.379 2.453 0.925 -0.2983 0.7290 -0.1734 +41779TIP3 H136944 1.449 2.515 0.904 0.8913 -0.4776 0.0926 +41779TIP3 H236945 1.417 2.367 0.908 -1.4109 -0.0061 0.8831 +41780TIP3 OH236946 0.700 1.551 2.477 -0.0076 0.0785 -0.1207 +41780TIP3 H136947 0.624 1.530 2.424 -0.0605 0.1307 -0.0644 +41780TIP3 H236948 0.729 1.466 2.512 -2.1763 0.4024 2.8034 +41781TIP3 OH236949 8.592 1.698 3.126 0.5012 0.2068 -0.0883 +41781TIP3 H136950 8.601 1.756 3.202 -0.5761 0.7314 -0.3488 +41781TIP3 H236951 8.560 1.755 3.056 1.9676 -0.1619 -1.1046 +41782TIP3 OH236952 1.115 7.408 20.816 0.2875 -0.0128 -0.6585 +41782TIP3 H136953 1.046 7.467 20.845 -1.6404 -1.8658 -1.1318 +41782TIP3 H236954 1.194 7.461 20.813 -1.1260 2.2370 -0.1061 +41783TIP3 OH236955 8.676 8.788 23.120 -0.0736 -0.8236 1.2204 +41783TIP3 H136956 8.685 8.791 23.215 0.0812 -1.2306 1.2221 +41783TIP3 H236957 8.721 8.707 23.094 2.1711 0.5236 0.5620 +41784TIP3 OH236958 10.999 8.259 22.016 -0.1336 -0.1189 0.0162 +41784TIP3 H136959 11.044 8.175 22.024 2.1688 1.1696 1.5324 +41784TIP3 H236960 11.060 8.323 22.052 -1.5890 2.3270 -1.5829 +41785TIP3 OH236961 6.710 3.285 21.143 0.0360 -0.5380 0.3070 +41785TIP3 H136962 6.710 3.371 21.186 -2.7197 0.1099 -0.7952 +41785TIP3 H236963 6.738 3.303 21.053 2.5046 -1.3633 0.8382 +41786TIP3 OH236964 3.462 3.709 22.507 0.1633 -0.0599 0.8399 +41786TIP3 H136965 3.439 3.697 22.415 -1.4724 -1.8036 1.4130 +41786TIP3 H236966 3.401 3.652 22.555 0.5852 1.2175 3.0473 +41787TIP3 OH236967 4.124 1.701 2.881 -0.0523 -0.7156 0.1197 +41787TIP3 H136968 4.069 1.695 2.959 -0.2306 0.0725 0.0624 +41787TIP3 H236969 4.126 1.794 2.860 0.5711 -0.8394 -0.4098 +41788TIP3 OH236970 2.420 9.629 3.442 0.0406 0.3232 -0.8067 +41788TIP3 H136971 2.369 9.551 3.465 1.0522 -0.9817 -2.6854 +41788TIP3 H236972 2.484 9.637 3.513 -0.5223 -0.1451 -0.2373 +41789TIP3 OH236973 1.225 0.926 22.730 -0.0612 0.1303 0.5626 +41789TIP3 H136974 1.283 0.978 22.674 0.2547 0.7294 1.4291 +41789TIP3 H236975 1.275 0.911 22.810 -1.9797 2.9612 2.4899 +41790TIP3 OH236976 11.544 10.158 1.756 0.5987 -0.2618 -0.3882 +41790TIP3 H136977 11.639 10.155 1.758 0.7039 -0.3226 -2.7986 +41790TIP3 H236978 11.522 10.245 1.790 1.7345 1.0649 -2.8092 +41791TIP3 OH236979 10.241 5.936 1.567 0.1000 -0.2752 -0.1132 +41791TIP3 H136980 10.259 5.851 1.528 0.7871 -0.6367 0.9570 +41791TIP3 H236981 10.319 5.956 1.619 -0.3372 0.6976 0.1956 +41792TIP3 OH236982 0.960 8.535 1.084 -0.1880 0.4428 -0.5822 +41792TIP3 H136983 0.946 8.584 1.003 0.3755 -2.9251 -2.9156 +41792TIP3 H236984 0.897 8.463 1.080 -1.0894 0.8556 2.7399 +41793TIP3 OH236985 3.482 6.281 19.665 -0.5722 -0.3308 0.0298 +41793TIP3 H136986 3.441 6.367 19.662 -0.3202 -0.2292 -0.5680 +41793TIP3 H236987 3.511 6.265 19.575 -1.5511 -1.4863 -0.1072 +41794TIP3 OH236988 9.278 7.814 20.762 -0.5336 -0.5592 0.0011 +41794TIP3 H136989 9.270 7.909 20.749 -0.3415 -0.5593 -0.1164 +41794TIP3 H236990 9.187 7.784 20.770 -0.6488 -0.5246 -1.0602 +41795TIP3 OH236991 11.709 10.261 23.518 -0.4602 -0.0654 0.4634 +41795TIP3 H136992 11.641 10.328 23.508 0.7841 1.4256 1.6319 +41795TIP3 H236993 11.696 10.228 23.607 0.0922 -0.0790 0.5371 +41796TIP3 OH236994 6.915 8.609 21.530 0.1851 -0.3968 -0.2133 +41796TIP3 H136995 6.846 8.575 21.474 -0.4992 1.1572 -0.3535 +41796TIP3 H236996 6.984 8.636 21.469 -0.3591 0.8417 -0.3168 +41797TIP3 OH236997 5.035 10.542 1.400 0.7318 -0.0826 -0.2118 +41797TIP3 H136998 5.121 10.538 1.442 1.1261 0.7489 -0.9235 +41797TIP3 H236999 5.013 10.635 1.399 -0.3671 -0.3221 0.3243 +41798TIP3 OH237000 10.403 8.903 0.410 -0.0958 -0.1471 -0.0929 +41798TIP3 H137001 10.390 8.868 0.498 0.4504 1.2530 0.5677 +41798TIP3 H237002 10.488 8.868 0.382 1.4823 2.2411 1.4193 +41799TIP3 OH237003 9.743 6.161 23.229 -0.0004 0.0570 0.3560 +41799TIP3 H137004 9.833 6.160 23.195 -0.4766 -0.8198 -0.9648 +41799TIP3 H237005 9.712 6.072 23.218 -0.4584 -0.0967 2.5022 +41800TIP3 OH237006 1.346 6.765 20.942 -0.2415 -0.4292 -0.7683 +41800TIP3 H137007 1.269 6.789 20.890 -0.1555 2.5771 0.2931 +41800TIP3 H237008 1.379 6.686 20.900 -2.3398 -0.2907 -2.9231 +41801TIP3 OH237009 9.930 6.776 21.440 -0.4002 0.4284 -0.0676 +41801TIP3 H137010 9.905 6.754 21.530 0.5534 -2.6334 -0.4215 +41801TIP3 H237011 9.976 6.860 21.448 -0.3651 0.2637 2.3001 +41802TIP3 OH237012 1.483 4.136 0.846 -0.7946 0.5444 -0.0177 +41802TIP3 H137013 1.467 4.193 0.771 1.2818 -0.3953 -1.2312 +41802TIP3 H237014 1.403 4.083 0.852 0.0722 -1.4794 -3.5518 +41803TIP3 OH237015 0.564 9.300 22.550 -0.6310 -0.1168 0.5671 +41803TIP3 H137016 0.507 9.334 22.481 1.2936 -0.1390 -1.1245 +41803TIP3 H237017 0.631 9.367 22.562 3.7533 -3.1610 -3.4473 +41804TIP3 OH237018 9.588 4.282 2.241 -0.3590 -0.5450 0.0720 +41804TIP3 H137019 9.511 4.225 2.242 -0.5238 -0.3622 -0.8672 +41804TIP3 H237020 9.560 4.358 2.190 -0.0654 0.2714 1.1021 +41805TIP3 OH237021 5.477 4.074 20.394 -0.3241 -0.1405 0.1061 +41805TIP3 H137022 5.442 4.161 20.414 -2.3456 -1.2791 1.9949 +41805TIP3 H237023 5.410 4.013 20.426 -0.2875 -2.4298 -3.5930 +41806TIP3 OH237024 10.855 3.481 3.394 -0.0039 -0.1768 0.3624 +41806TIP3 H137025 10.856 3.403 3.450 3.5956 -0.7526 -0.2526 +41806TIP3 H237026 10.937 3.476 3.344 -2.0156 1.3425 -3.5503 +41807TIP3 OH237027 0.175 10.977 0.222 -0.7263 -0.3628 -0.4292 +41807TIP3 H137028 0.244 10.963 0.158 -1.2051 -0.5314 -0.9200 +41807TIP3 H237029 0.103 11.015 0.172 -1.5294 -1.5641 -0.2377 +41808TIP3 OH237030 5.995 2.504 22.469 -0.4348 0.6491 -0.1792 +41808TIP3 H137031 5.909 2.546 22.467 -0.7571 0.0145 0.0962 +41808TIP3 H237032 6.023 2.512 22.561 -0.3110 0.6379 -0.2160 +41809TIP3 OH237033 7.370 4.969 22.715 -0.3692 0.0433 -0.1473 +41809TIP3 H137034 7.461 4.947 22.734 -0.6500 -0.9813 0.1067 +41809TIP3 H237035 7.348 4.917 22.637 -1.3483 -1.4589 1.0568 +41810TIP3 OH237036 6.276 11.619 3.092 0.1398 -0.3254 0.0625 +41810TIP3 H137037 6.196 11.662 3.063 0.7557 -0.0239 -1.2497 +41810TIP3 H237038 6.284 11.542 3.036 0.1817 -0.9980 0.9612 +41811TIP3 OH237039 10.506 6.347 20.163 -0.0113 0.2000 -0.1402 +41811TIP3 H137040 10.558 6.360 20.083 0.3308 -0.7290 -0.0775 +41811TIP3 H237041 10.426 6.305 20.132 -0.6365 1.4035 -0.2039 +41812TIP3 OH237042 2.399 3.746 20.288 0.3248 -0.6433 -0.3983 +41812TIP3 H137043 2.492 3.737 20.311 -0.0524 -1.2266 0.9926 +41812TIP3 H237044 2.364 3.657 20.293 -0.6833 -0.2188 0.8826 +41813TIP3 OH237045 9.904 0.693 23.437 -0.1259 -0.2664 -0.3526 +41813TIP3 H137046 9.843 0.672 23.508 0.0052 -0.1930 -0.2179 +41813TIP3 H237047 9.987 0.653 23.464 -0.4600 -1.5619 -1.1907 +41814TIP3 OH237048 11.452 9.697 22.058 -0.0961 0.5181 0.6095 +41814TIP3 H137049 11.370 9.674 22.102 0.1531 0.6498 1.1417 +41814TIP3 H237050 11.445 9.655 21.972 0.6238 -2.2276 1.7600 +41815TIP3 OH237051 5.031 8.022 22.698 -0.1281 -0.6760 0.2350 +41815TIP3 H137052 4.957 8.046 22.642 0.5574 -0.6245 -0.6559 +41815TIP3 H237053 4.997 8.034 22.787 -0.5025 1.5290 -0.1450 +41816TIP3 OH237054 6.649 5.225 20.123 -0.0204 0.1049 -0.2003 +41816TIP3 H137055 6.593 5.291 20.081 -0.1674 0.1557 0.0717 +41816TIP3 H237056 6.731 5.271 20.141 -0.3915 0.4443 0.6894 +41817TIP3 OH237057 7.776 1.044 0.901 -0.4730 0.1952 0.1767 +41817TIP3 H137058 7.784 1.003 0.815 1.3092 0.3411 0.2314 +41817TIP3 H237059 7.848 1.008 0.952 0.7286 2.7851 0.4655 +41818TIP3 OH237060 0.444 1.498 3.291 -0.1303 -0.6021 0.3713 +41818TIP3 H137061 0.382 1.443 3.339 -0.6846 0.5152 0.9917 +41818TIP3 H237062 0.435 1.471 3.200 -0.2747 -1.6287 0.6776 +41819TIP3 OH237063 0.172 4.979 19.824 -0.1741 0.4068 0.4641 +41819TIP3 H137064 0.219 4.897 19.840 -0.1669 0.4049 0.4355 +41819TIP3 H237065 0.114 4.989 19.899 -0.3069 0.2829 0.3783 +41820TIP3 OH237066 2.652 5.261 0.790 0.0514 -0.0183 -0.1790 +41820TIP3 H137067 2.726 5.242 0.731 0.7255 0.0254 0.6404 +41820TIP3 H237068 2.643 5.181 0.843 1.2366 0.9118 1.5239 +41821TIP3 OH237069 1.064 8.034 19.899 0.1301 -0.0515 0.1962 +41821TIP3 H137070 0.971 8.020 19.877 0.0756 -0.6547 0.7804 +41821TIP3 H237071 1.065 8.043 19.994 0.6183 0.4684 0.1507 +41822TIP3 OH237072 2.433 0.425 2.804 -0.8561 -0.1435 0.3416 +41822TIP3 H137073 2.440 0.330 2.795 -1.3601 -0.4774 2.9029 +41822TIP3 H237074 2.519 0.453 2.835 0.0826 0.6473 -2.6196 +41823TIP3 OH237075 9.903 4.982 20.651 0.2190 0.7091 -0.5434 +41823TIP3 H137076 9.833 4.938 20.701 0.1649 -1.7023 -2.5592 +41823TIP3 H237077 9.910 5.069 20.692 0.6737 -1.1814 4.0978 +41824TIP3 OH237078 11.584 4.154 19.552 0.0807 0.3914 -0.4667 +41824TIP3 H137079 11.523 4.192 19.489 -1.5434 -1.0092 0.1822 +41824TIP3 H237080 11.630 4.087 19.503 0.8919 1.2185 -0.8685 +41825TIP3 OH237081 5.285 8.925 0.388 0.3987 -0.5941 0.0021 +41825TIP3 H137082 5.308 9.015 0.366 -1.6475 0.1209 0.4591 +41825TIP3 H237083 5.364 8.889 0.428 1.3048 0.9577 -0.2927 +41826TIP3 OH237084 7.318 0.371 1.050 -0.2583 0.0229 -0.0924 +41826TIP3 H137085 7.333 0.279 1.028 -1.5347 -0.2873 0.2898 +41826TIP3 H237086 7.397 0.397 1.098 0.4278 -0.6519 -0.8217 +41827TIP3 OH237087 2.822 2.919 2.404 -0.5960 -0.0409 0.4071 +41827TIP3 H137088 2.836 2.825 2.393 1.0193 0.1380 0.7706 +41827TIP3 H237089 2.827 2.955 2.316 -3.3154 -0.4960 -0.0315 +41828TIP3 OH237090 1.395 -0.000 0.919 -0.6268 -0.0682 0.0927 +41828TIP3 H137091 1.394 0.090 0.951 -1.8737 0.8536 -2.2970 +41828TIP3 H237092 1.318 -0.007 0.862 -1.3154 -3.0768 1.2081 +41829TIP3 OH237093 10.399 3.886 22.050 0.3667 0.1544 -0.0132 +41829TIP3 H137094 10.449 3.875 22.131 0.5666 2.2129 0.1922 +41829TIP3 H237095 10.448 3.836 21.984 1.0646 -0.2650 0.8098 +41830TIP3 OH237096 2.198 5.173 0.351 0.1149 0.1113 0.5044 +41830TIP3 H137097 2.287 5.209 0.352 0.1111 0.6078 -3.2649 +41830TIP3 H237098 2.141 5.247 0.332 -0.8861 -0.5344 0.8655 +41831TIP3 OH237099 0.928 3.274 3.947 0.1105 0.1100 0.1671 +41831TIP3 H137100 0.909 3.298 4.037 1.4161 0.5086 0.3646 +41831TIP3 H237101 1.020 3.297 3.935 -0.5729 2.1310 -1.9406 +41832TIP3 OH237102 4.127 8.345 1.635 0.3348 -0.0406 0.0403 +41832TIP3 H137103 4.102 8.325 1.545 -0.1611 0.9822 -0.0563 +41832TIP3 H237104 4.057 8.308 1.688 -0.6069 1.4484 -0.1399 +41833TIP3 OH237105 11.023 10.279 22.459 -0.3446 0.4504 0.4829 +41833TIP3 H137106 10.965 10.339 22.412 -1.6957 -1.6610 -0.7204 +41833TIP3 H237107 10.965 10.231 22.518 0.5687 -0.0992 0.9623 +41834TIP3 OH237108 0.933 1.351 1.827 0.0889 -0.3844 -0.8740 +41834TIP3 H137109 0.876 1.356 1.750 0.3990 -0.0976 -1.0896 +41834TIP3 H237110 0.912 1.267 1.867 -0.5423 -0.2436 -0.9051 +41835TIP3 OH237111 9.106 7.001 0.133 -0.3465 -0.5612 0.4483 +41835TIP3 H137112 9.085 7.081 0.181 -0.4254 0.3276 -1.0173 +41835TIP3 H237113 9.098 6.931 0.199 -1.3162 0.4963 1.5112 +41836TIP3 OH237114 7.054 9.758 0.163 -0.5129 0.0385 -0.0017 +41836TIP3 H137115 7.115 9.832 0.159 -0.8143 0.4020 1.3048 +41836TIP3 H237116 7.046 9.739 0.257 -0.8825 -1.2925 -0.2774 +41837TIP3 OH237117 1.563 4.580 19.596 0.3312 -0.2482 0.3947 +41837TIP3 H137118 1.585 4.664 19.557 -0.2437 0.0604 0.7175 +41837TIP3 H237119 1.604 4.515 19.539 -0.3250 0.1997 -0.6084 +41838TIP3 OH237120 1.856 4.567 23.415 0.3803 -0.8138 -0.3882 +41838TIP3 H137121 1.934 4.621 23.428 -0.2839 0.0324 0.2428 +41838TIP3 H237122 1.785 4.617 23.456 -1.2410 0.2607 -4.0343 +41839TIP3 OH237123 6.564 4.430 2.670 0.4725 -0.1054 -0.3057 +41839TIP3 H137124 6.620 4.353 2.673 -2.0570 -2.0713 0.5047 +41839TIP3 H237125 6.544 4.441 2.577 1.4283 0.0708 -0.5040 +41840TIP3 OH237126 6.049 9.996 2.296 0.0518 -0.7963 0.1517 +41840TIP3 H137127 6.094 9.914 2.275 -0.1761 -0.7313 -0.6409 +41840TIP3 H237128 6.101 10.063 2.251 0.2263 -0.5079 0.7805 +41841TIP3 OH237129 11.580 1.937 4.105 -0.1635 0.3971 0.3937 +41841TIP3 H137130 11.550 2.022 4.071 -1.8867 -0.0642 0.6766 +41841TIP3 H237131 11.512 1.912 4.168 -0.5811 -1.9694 -0.8997 +41842TIP3 OH237132 0.297 10.791 23.261 -0.0763 0.1076 0.0197 +41842TIP3 H137133 0.373 10.840 23.293 0.4081 -0.3696 -0.3792 +41842TIP3 H237134 0.333 10.708 23.231 -1.0489 -1.0385 1.8762 +41843TIP3 OH237135 10.037 5.734 23.445 0.5870 -0.1999 -0.3210 +41843TIP3 H137136 10.058 5.725 23.352 -0.3424 -1.8093 -0.4144 +41843TIP3 H237137 10.121 5.727 23.490 0.6924 -4.8733 -0.7611 +41844TIP3 OH237138 3.308 6.767 23.112 0.1692 0.2754 -0.6203 +41844TIP3 H137139 3.234 6.828 23.109 -0.4974 -0.4844 -0.1310 +41844TIP3 H237140 3.353 6.788 23.194 0.0822 0.2801 -0.5731 +41845TIP3 OH237141 4.211 5.853 0.626 -0.1110 -0.6906 0.1799 +41845TIP3 H137142 4.118 5.831 0.633 0.7432 -5.3220 0.1491 +41845TIP3 H237143 4.228 5.859 0.532 -0.1090 -1.2665 0.1446 +41846TIP3 OH237144 8.108 10.981 20.488 0.2749 -0.3775 -0.2766 +41846TIP3 H137145 8.190 10.973 20.537 0.2092 -1.2338 -0.2989 +41846TIP3 H237146 8.120 10.924 20.413 0.2975 0.7646 -1.1740 +41847TIP3 OH237147 9.922 11.419 21.592 -0.1330 0.6224 -0.1799 +41847TIP3 H137148 9.997 11.462 21.552 1.3909 -1.3721 0.3720 +41847TIP3 H237149 9.879 11.374 21.520 -0.6402 1.5150 -0.4452 +41848TIP3 OH237150 10.590 5.093 2.964 -0.5498 -0.2658 -0.8568 +41848TIP3 H137151 10.613 5.186 2.961 0.5410 -0.4388 0.8775 +41848TIP3 H237152 10.494 5.092 2.954 -0.9376 1.3121 1.7758 +41849TIP3 OH237153 8.893 8.425 21.899 -0.0061 -0.5319 0.2788 +41849TIP3 H137154 8.827 8.429 21.830 1.4356 -2.5483 -1.3296 +41849TIP3 H237155 8.951 8.500 21.882 -0.1318 -0.5358 -0.1635 +41850TIP3 OH237156 8.741 0.692 2.556 0.1869 -0.4255 -0.3523 +41850TIP3 H137157 8.666 0.671 2.501 -0.7828 1.0208 0.3174 +41850TIP3 H237158 8.809 0.721 2.495 -0.5179 0.1931 -0.8675 +41851TIP3 OH237159 5.996 11.164 21.467 0.3665 -0.0461 0.7385 +41851TIP3 H137160 5.982 11.136 21.557 -0.1381 -0.6362 0.4758 +41851TIP3 H237161 5.976 11.258 21.468 -1.1607 -0.3581 0.9074 +41852TIP3 OH237162 1.094 0.145 0.605 0.2020 0.0104 -0.2696 +41852TIP3 H137163 1.171 0.163 0.552 1.0361 -2.5991 -0.0979 +41852TIP3 H237164 1.021 0.147 0.543 0.7717 -0.1270 -0.9587 +41853TIP3 OH237165 2.396 11.228 21.816 -0.2828 -0.1362 -0.4385 +41853TIP3 H137166 2.385 11.316 21.853 1.9528 -0.8475 2.2557 +41853TIP3 H237167 2.383 11.240 21.722 -2.1336 2.6345 0.0424 +41854TIP3 OH237168 9.383 4.466 20.688 0.1481 -0.2717 0.5004 +41854TIP3 H137169 9.358 4.381 20.724 1.3660 -1.1212 -0.5514 +41854TIP3 H237170 9.424 4.512 20.761 -0.6057 -0.5282 1.1056 +41855TIP3 OH237171 5.409 9.744 22.574 -0.6115 0.6097 0.3006 +41855TIP3 H137172 5.422 9.743 22.668 -1.3749 -0.2263 0.4147 +41855TIP3 H237173 5.347 9.816 22.559 0.6617 1.7207 0.2517 +41856TIP3 OH237174 11.387 2.376 2.515 -0.2003 -0.2672 0.2213 +41856TIP3 H137175 11.306 2.349 2.560 -0.8599 -0.8527 -1.2460 +41856TIP3 H237176 11.398 2.468 2.539 -1.8027 0.0865 -0.2139 +41857TIP3 OH237177 9.636 11.377 22.927 -0.1201 -0.4699 0.3920 +41857TIP3 H137178 9.691 11.372 22.849 2.3853 -3.5404 2.1368 +41857TIP3 H237179 9.569 11.310 22.914 -1.3426 0.8163 -0.1744 +41858TIP3 OH237180 6.040 9.650 2.347 0.0847 -0.3681 0.2966 +41858TIP3 H137181 5.968 9.713 2.339 -0.7374 -1.4720 -1.5554 +41858TIP3 H237182 6.018 9.598 2.424 -0.9916 -0.5326 -0.1045 +41859TIP3 OH237183 4.362 10.070 0.247 0.5148 0.8108 0.2776 +41859TIP3 H137184 4.268 10.067 0.229 0.3555 0.0561 1.1484 +41859TIP3 H237185 4.399 10.002 0.191 0.2836 -0.1318 1.2195 +41860TIP3 OH237186 2.309 7.157 20.561 -0.5525 0.3675 0.0411 +41860TIP3 H137187 2.326 7.238 20.608 -1.7960 1.5547 -1.4244 +41860TIP3 H237188 2.219 7.166 20.530 -0.6678 -1.5159 -0.2891 +41861TIP3 OH237189 10.756 7.885 1.727 0.0191 0.5110 0.0844 +41861TIP3 H137190 10.817 7.918 1.661 -0.1978 -0.9305 -0.8953 +41861TIP3 H237191 10.792 7.800 1.752 -0.6148 0.4599 0.8453 +41862TIP3 OH237192 10.668 3.079 0.124 0.4746 0.1297 0.2096 +41862TIP3 H137193 10.758 3.096 0.098 0.1108 1.4172 -0.2856 +41862TIP3 H237194 10.674 3.040 0.211 1.4519 1.6688 0.8726 +41863TIP3 OH237195 9.465 6.654 23.138 -0.1813 -0.1718 -0.3360 +41863TIP3 H137196 9.490 6.664 23.046 -1.0024 0.3430 -0.5130 +41863TIP3 H237197 9.532 6.597 23.175 -0.1793 -0.8822 -1.3964 +41864TIP3 OH237198 2.597 7.721 3.573 0.6130 0.4831 0.4610 +41864TIP3 H137199 2.639 7.798 3.610 -0.1211 1.2132 -0.1883 +41864TIP3 H237200 2.614 7.727 3.479 -0.4822 0.5244 0.2531 +41865TIP3 OH237201 9.286 3.905 23.115 -0.0844 0.4959 0.6606 +41865TIP3 H137202 9.250 3.986 23.080 1.3660 0.6132 -0.6920 +41865TIP3 H237203 9.371 3.896 23.072 -0.4820 -2.0888 0.2276 +41866TIP3 OH237204 5.425 0.615 21.414 0.4636 -0.4065 0.1480 +41866TIP3 H137205 5.459 0.553 21.480 0.3088 -2.1131 -1.3049 +41866TIP3 H237206 5.331 0.619 21.431 0.8748 2.1124 2.3649 +41867TIP3 OH237207 0.606 3.580 0.924 0.3815 0.0893 0.1170 +41867TIP3 H137208 0.535 3.572 0.860 -0.9760 -0.6475 1.6547 +41867TIP3 H237209 0.681 3.536 0.882 -0.5244 -0.5477 -0.8882 +41868TIP3 OH237210 2.189 8.944 21.340 0.4719 -0.4528 -0.1243 +41868TIP3 H137211 2.099 8.914 21.350 0.2092 0.2944 -0.2117 +41868TIP3 H237212 2.242 8.864 21.344 -0.2859 -1.0449 -1.4812 +41869TIP3 OH237213 9.814 0.955 21.249 0.0843 0.4793 -0.2854 +41869TIP3 H137214 9.771 0.885 21.298 -0.1721 0.0019 -1.1853 +41869TIP3 H237215 9.743 1.014 21.224 -0.1097 -0.3836 -1.8962 +41870TIP3 OH237216 1.847 4.739 2.437 -0.1198 0.3819 -0.0786 +41870TIP3 H137217 1.865 4.738 2.531 -2.8784 -1.5083 0.5528 +41870TIP3 H237218 1.807 4.824 2.421 -1.2126 0.0578 0.8433 +41871TIP3 OH237219 0.279 4.069 2.449 -0.3106 -0.0920 -0.0703 +41871TIP3 H137220 0.218 4.122 2.398 -0.1487 -0.2553 -0.4353 +41871TIP3 H237221 0.242 3.981 2.448 -0.2315 -0.1268 -0.0275 +41872TIP3 OH237222 2.256 5.463 4.248 -0.6052 -0.0812 -0.1889 +41872TIP3 H137223 2.195 5.537 4.249 -0.4963 0.0080 1.3683 +41872TIP3 H237224 2.211 5.394 4.296 -0.5080 -0.9017 -1.2248 +41873TIP3 OH237225 0.042 8.343 4.408 -0.0095 -0.1023 0.0122 +41873TIP3 H137226 0.073 8.390 4.485 0.2306 -1.3640 0.7005 +41873TIP3 H237227 0.086 8.387 4.335 2.5550 -1.0558 0.8527 +41874TIP3 OH237228 6.222 8.068 23.154 -0.1608 -0.1373 0.6077 +41874TIP3 H137229 6.267 7.988 23.180 -1.5407 -1.4488 -0.8972 +41874TIP3 H237230 6.286 8.114 23.099 0.0534 -1.0261 0.0982 +41875TIP3 OH237231 8.815 7.004 0.641 0.2673 -0.2136 -0.2228 +41875TIP3 H137232 8.887 7.049 0.686 -0.4396 -1.2264 2.0992 +41875TIP3 H237233 8.745 7.069 0.636 0.7663 0.2719 -0.9711 +41876TIP3 OH237234 1.653 4.277 20.197 -0.3488 -0.7845 0.0326 +41876TIP3 H137235 1.670 4.318 20.112 0.0420 0.4725 0.6963 +41876TIP3 H237236 1.739 4.272 20.239 -0.5266 -1.4635 0.3372 +41877TIP3 OH237237 8.656 0.300 3.019 -0.0590 0.0058 -1.3018 +41877TIP3 H137238 8.662 0.352 3.100 -2.1537 -1.9695 0.2651 +41877TIP3 H237239 8.584 0.340 2.970 -0.9217 -0.6656 -0.6242 +41878TIP3 OH237240 9.952 11.035 0.155 0.5148 -0.7795 0.1868 +41878TIP3 H137241 10.047 11.044 0.140 0.5926 0.9881 1.4077 +41878TIP3 H237242 9.940 11.060 0.246 -1.1629 -0.9307 0.0369 +41879TIP3 OH237243 8.369 11.077 23.315 0.0846 -0.4711 -0.0054 +41879TIP3 H137244 8.460 11.061 23.292 -0.2614 1.0314 -2.9242 +41879TIP3 H237245 8.327 10.991 23.306 0.7302 -0.6697 -1.4016 +41880TIP3 OH237246 2.119 5.322 1.649 0.3606 0.7526 -0.1041 +41880TIP3 H137247 2.105 5.304 1.556 -0.2882 -2.0129 0.4310 +41880TIP3 H237248 2.038 5.364 1.678 -2.0592 -3.5921 0.2810 +41881TIP3 OH237249 9.640 9.807 21.561 0.1659 -0.4192 -0.3736 +41881TIP3 H137250 9.632 9.838 21.651 2.8053 1.0049 -0.5105 +41881TIP3 H237251 9.606 9.718 21.562 -0.3401 -0.2462 1.9101 +41882TIP3 OH237252 10.842 10.735 3.696 0.5075 0.2311 -0.3794 +41882TIP3 H137253 10.789 10.710 3.772 0.9172 1.0155 0.1802 +41882TIP3 H237254 10.831 10.663 3.635 1.4758 -1.2263 1.0708 +41883TIP3 OH237255 5.841 4.993 1.885 -0.1767 0.2615 0.3159 +41883TIP3 H137256 5.762 5.043 1.866 -0.8042 -1.0922 -0.8256 +41883TIP3 H237257 5.823 4.950 1.969 -0.3917 0.4793 0.3806 +41884TIP3 OH237258 11.219 1.061 3.650 -0.3230 -0.4186 -0.7156 +41884TIP3 H137259 11.186 0.973 3.670 -0.3683 -0.1722 0.3309 +41884TIP3 H237260 11.238 1.099 3.735 -2.0520 1.2846 -1.0267 +41885TIP3 OH237261 0.746 1.676 0.054 0.2887 0.1083 0.1786 +41885TIP3 H137262 0.748 1.646 0.145 -0.0637 -0.7367 -0.0797 +41885TIP3 H237263 0.715 1.600 0.004 0.6750 0.4893 -0.6744 +41886TIP3 OH237264 7.323 2.093 0.839 0.6269 -0.2603 0.1417 +41886TIP3 H137265 7.262 2.128 0.904 0.7025 -0.8846 0.5642 +41886TIP3 H237266 7.306 2.144 0.760 -0.6493 -0.5998 0.1633 +41887TIP3 OH237267 1.131 7.496 1.830 -0.5153 0.3813 -0.1154 +41887TIP3 H137268 1.037 7.476 1.823 -1.1255 2.5539 1.0192 +41887TIP3 H237269 1.159 7.449 1.908 -0.7016 -0.0697 -0.3131 +41888TIP3 OH237270 1.676 9.315 21.800 0.1993 0.1405 -0.2971 +41888TIP3 H137271 1.617 9.317 21.725 -0.2863 -0.0774 0.0707 +41888TIP3 H237272 1.727 9.396 21.793 0.6770 -0.2325 -1.2620 +41889TIP3 OH237273 8.235 7.042 22.940 0.4380 -0.2403 0.3678 +41889TIP3 H137274 8.151 7.007 22.971 0.0200 0.5740 0.1832 +41889TIP3 H237275 8.286 6.964 22.917 -0.5413 -0.7364 -0.2114 +41890TIP3 OH237276 10.834 7.361 0.142 -0.0677 0.3953 -0.1311 +41890TIP3 H137277 10.766 7.419 0.175 0.5226 1.3557 -0.5785 +41890TIP3 H237278 10.903 7.419 0.111 0.3904 -0.5386 -0.9215 +41891TIP3 OH237279 1.422 2.362 1.760 -0.0964 0.3217 0.2925 +41891TIP3 H137280 1.400 2.419 1.833 0.2332 0.0982 0.5719 +41891TIP3 H237281 1.337 2.341 1.719 -0.2276 0.9021 0.2619 +41892TIP3 OH237282 5.880 1.792 1.828 0.0431 0.1382 -0.4268 +41892TIP3 H137283 5.861 1.798 1.921 -1.8244 1.4007 -0.8237 +41892TIP3 H237284 5.874 1.699 1.808 -0.7065 -0.0364 0.5259 +41893TIP3 OH237285 9.670 6.392 20.266 -0.1336 -0.0776 0.2130 +41893TIP3 H137286 9.605 6.363 20.202 -1.1269 1.1009 0.6393 +41893TIP3 H237287 9.752 6.356 20.235 -0.7506 -0.3364 -1.1999 +41894TIP3 OH237288 0.518 5.621 0.978 -0.3462 0.6299 0.5111 +41894TIP3 H137289 0.596 5.669 0.953 0.4743 1.1277 3.6397 +41894TIP3 H237290 0.548 5.558 1.043 -2.3166 -0.1764 0.7100 +41895TIP3 OH237291 7.930 4.338 23.278 -0.0185 0.0155 -0.1164 +41895TIP3 H137292 7.850 4.292 23.303 0.7825 -0.5511 1.6166 +41895TIP3 H237293 7.941 4.405 23.345 1.6158 -0.7828 0.4889 +41896TIP3 OH237294 2.220 2.352 22.877 -0.4691 0.0677 -0.1740 +41896TIP3 H137295 2.192 2.410 22.806 -2.5995 -0.1658 0.4130 +41896TIP3 H237296 2.225 2.266 22.836 -0.0954 0.1910 -0.3955 +41897TIP3 OH237297 2.525 8.569 23.129 -0.3110 0.6186 0.4502 +41897TIP3 H137298 2.499 8.526 23.210 1.0654 -0.0655 0.5517 +41897TIP3 H237299 2.621 8.572 23.133 0.2977 -3.6297 -3.1493 +41898TIP3 OH237300 6.392 0.350 22.477 0.3527 -0.3249 0.2729 +41898TIP3 H137301 6.306 0.347 22.519 0.0519 1.3571 -0.1417 +41898TIP3 H237302 6.395 0.273 22.421 -0.2750 -1.2012 1.4111 +41899TIP3 OH237303 10.783 3.148 1.904 0.4391 0.2485 -0.2568 +41899TIP3 H137304 10.825 3.084 1.962 1.4430 -0.4163 -1.6678 +41899TIP3 H237305 10.736 3.095 1.839 -0.6522 0.9808 -0.1064 +41900TIP3 OH237306 11.050 4.623 0.961 0.7089 0.3280 -0.0326 +41900TIP3 H137307 11.110 4.550 0.946 -0.3921 -0.7159 0.4279 +41900TIP3 H237308 11.004 4.634 0.877 0.0927 -0.2742 0.2124 +41901TIP3 OH237309 5.996 3.206 0.357 -0.7801 -0.3606 0.4923 +41901TIP3 H137310 6.009 3.271 0.427 -2.0980 2.4033 -1.6031 +41901TIP3 H237311 5.928 3.148 0.391 -0.5447 0.1827 1.9712 +41902TIP3 OH237312 4.402 0.085 22.022 0.1893 0.2460 -0.1440 +41902TIP3 H137313 4.485 0.082 21.974 0.7322 0.7147 0.7418 +41902TIP3 H237314 4.420 0.139 22.099 0.1073 -2.6119 2.0361 +41903TIP3 OH237315 1.186 3.508 19.484 -0.4457 0.0797 0.6435 +41903TIP3 H137316 1.245 3.530 19.412 0.4524 -0.7772 1.0894 +41903TIP3 H237317 1.164 3.416 19.471 -1.5393 0.3396 0.5960 +41904TIP3 OH237318 1.348 7.134 0.647 -0.5696 0.2853 -0.2952 +41904TIP3 H137319 1.347 7.039 0.639 1.0426 0.2836 -0.8170 +41904TIP3 H237320 1.338 7.167 0.558 1.2517 0.5305 -0.4526 +41905TIP3 OH237321 4.101 4.099 22.844 0.3763 -0.5439 -0.6394 +41905TIP3 H137322 4.143 4.016 22.867 0.8455 -0.0723 0.2566 +41905TIP3 H237323 4.076 4.088 22.752 0.7378 -1.5482 -0.6331 +41906TIP3 OH237324 8.861 11.322 22.338 -0.5594 0.3693 0.2126 +41906TIP3 H137325 8.794 11.344 22.403 0.2247 -0.1957 1.2474 +41906TIP3 H237326 8.936 11.376 22.361 -0.1438 -0.1165 0.0193 +41907TIP3 OH237327 3.212 5.167 21.119 -0.3286 -0.1741 -0.1827 +41907TIP3 H137328 3.175 5.153 21.206 0.1655 1.3067 0.3035 +41907TIP3 H237329 3.144 5.213 21.071 -1.0249 -1.9514 -0.9760 +41908TIP3 OH237330 3.873 1.384 2.759 0.4025 0.1962 0.4000 +41908TIP3 H137331 3.947 1.370 2.700 -0.0890 -2.2712 0.2742 +41908TIP3 H237332 3.903 1.348 2.843 -0.7134 -1.1123 0.2696 +41909TIP3 OH237333 3.380 0.684 23.520 -0.7563 0.1953 0.1848 +41909TIP3 H137334 3.360 0.733 23.599 2.1547 -0.1200 1.2465 +41909TIP3 H237335 3.407 0.597 23.551 2.3304 0.6597 -0.8497 +41910TIP3 OH237336 7.977 1.608 19.928 0.1628 0.3785 0.0239 +41910TIP3 H137337 8.063 1.571 19.906 0.4434 1.1679 -0.2524 +41910TIP3 H237338 7.983 1.699 19.898 -0.9057 0.3342 -0.3411 +41911TIP3 OH237339 1.882 10.859 4.017 -0.0790 0.5934 -0.0789 +41911TIP3 H137340 1.810 10.884 4.074 1.5818 -0.1673 2.5560 +41911TIP3 H237341 1.922 10.942 3.990 -1.6981 1.0086 -1.3883 +41912TIP3 OH237342 3.261 11.041 22.072 0.0596 0.4664 0.0538 +41912TIP3 H137343 3.326 11.075 22.133 0.1840 -0.3601 0.3984 +41912TIP3 H237344 3.227 11.118 22.026 -2.4625 1.6259 3.4570 +41913TIP3 OH237345 2.777 2.918 1.714 0.2687 0.4643 0.0094 +41913TIP3 H137346 2.722 2.840 1.718 -0.8727 1.1430 -1.6454 +41913TIP3 H237347 2.864 2.887 1.738 -0.3022 -1.1670 0.0953 +41914TIP3 OH237348 6.215 2.667 3.216 -0.2789 -0.1855 -0.0570 +41914TIP3 H137349 6.210 2.701 3.127 0.5357 1.1045 0.3649 +41914TIP3 H237350 6.126 2.680 3.251 -0.6744 -0.9378 -0.7432 +41915TIP3 OH237351 4.612 7.425 2.370 0.7160 0.0916 0.2384 +41915TIP3 H137352 4.645 7.472 2.293 -0.4344 0.2124 -0.2030 +41915TIP3 H237353 4.673 7.448 2.440 1.3243 0.6282 -0.4546 +41916TIP3 OH237354 1.967 8.954 0.038 0.1803 0.0386 -0.5212 +41916TIP3 H137355 1.980 8.936 -0.055 0.3203 0.8630 -0.6684 +41916TIP3 H237356 1.942 8.870 0.075 1.3390 -0.5734 -1.0740 +41917TIP3 OH237357 3.491 6.091 2.357 -0.1830 -0.7431 0.7691 +41917TIP3 H137358 3.582 6.076 2.381 0.3493 -2.3999 -1.9331 +41917TIP3 H237359 3.446 6.009 2.377 -0.6992 -0.5595 0.3989 +41918TIP3 OH237360 1.357 10.320 20.713 -0.2809 -0.2467 0.6662 +41918TIP3 H137361 1.393 10.235 20.688 0.9620 0.7144 -0.9626 +41918TIP3 H237362 1.272 10.323 20.669 0.4133 0.0110 -0.7292 +41919TIP3 OH237363 0.341 7.966 23.023 -0.4706 -0.1572 -0.3742 +41919TIP3 H137364 0.353 8.054 22.989 -0.4077 0.3195 0.8351 +41919TIP3 H237365 0.391 7.964 23.105 0.8866 -1.8396 -1.1683 +41920TIP3 OH237366 4.768 4.302 4.213 0.1479 -0.5236 0.1646 +41920TIP3 H137367 4.731 4.320 4.127 0.2474 1.1213 0.4333 +41920TIP3 H237368 4.838 4.239 4.197 -0.0074 -0.4300 -0.9230 +41921TIP3 OH237369 6.382 6.553 20.852 0.0458 -0.5169 0.6571 +41921TIP3 H137370 6.324 6.624 20.824 1.9457 2.4208 3.5537 +41921TIP3 H237371 6.448 6.547 20.783 -1.1446 -0.8811 -0.5128 +41922TIP3 OH237372 5.701 9.992 22.182 0.0160 -0.2010 -0.8778 +41922TIP3 H137373 5.789 9.994 22.220 0.0583 1.1075 -1.0079 +41922TIP3 H237374 5.656 9.922 22.230 0.4517 0.5749 0.7574 +41923TIP3 OH237375 3.119 3.832 0.961 -0.1751 -0.0184 0.6928 +41923TIP3 H137376 3.127 3.861 0.870 -0.9383 0.8695 0.8916 +41923TIP3 H237377 3.067 3.900 1.003 0.7670 -0.0469 1.9761 +41924TIP3 OH237378 2.752 3.103 21.040 -0.3528 -0.3729 0.5012 +41924TIP3 H137379 2.777 3.192 21.062 -0.9107 -0.1297 0.1888 +41924TIP3 H237380 2.664 3.112 21.003 -0.2026 -0.9877 -0.0235 +41925TIP3 OH237381 9.410 3.656 3.644 -0.5072 0.3179 0.3273 +41925TIP3 H137382 9.471 3.726 3.621 -0.8644 0.6716 0.4436 +41925TIP3 H237383 9.355 3.694 3.712 0.2272 -0.5556 1.4515 +41926TIP3 OH237384 5.136 4.905 20.136 -0.2835 -0.4900 -0.1178 +41926TIP3 H137385 5.083 4.830 20.106 -1.3722 0.2146 -0.0223 +41926TIP3 H237386 5.111 4.915 20.228 1.3276 -1.2176 0.4280 +41927TIP3 OH237387 8.113 0.752 1.803 -0.4254 0.0252 -0.3079 +41927TIP3 H137388 8.073 0.833 1.772 -0.8298 0.3840 1.0744 +41927TIP3 H237389 8.207 0.771 1.806 -0.4272 0.1365 -0.8450 +41928TIP3 OH237390 0.505 4.201 2.250 0.7850 -1.5567 -0.1410 +41928TIP3 H137391 0.482 4.176 2.339 0.6627 -2.0043 -0.2946 +41928TIP3 H237392 0.497 4.296 2.248 1.7255 -1.4465 0.5942 +41929TIP3 OH237393 11.056 9.021 20.724 -0.2274 0.3054 -0.1896 +41929TIP3 H137394 11.072 8.938 20.679 -0.8052 -0.4648 0.9801 +41929TIP3 H237395 11.084 9.088 20.662 1.2913 -0.7889 -0.7441 +41930TIP3 OH237396 6.894 7.338 2.728 -0.8971 0.1932 0.2101 +41930TIP3 H137397 6.958 7.409 2.724 -1.3905 0.6474 0.1796 +41930TIP3 H237398 6.861 7.331 2.639 -0.9357 0.0077 0.2404 +41931TIP3 OH237399 4.578 8.978 3.968 -0.9945 -0.2179 -0.1724 +41931TIP3 H137400 4.622 8.923 4.033 -0.7250 -1.5756 -1.4456 +41931TIP3 H237401 4.637 9.051 3.954 -0.5423 -0.4809 0.3153 +41932TIP3 OH237402 3.390 6.484 20.274 -0.2409 -0.1526 -0.1642 +41932TIP3 H137403 3.403 6.481 20.369 -1.0858 -2.1271 -0.0623 +41932TIP3 H237404 3.478 6.494 20.239 0.1475 0.0147 0.8113 +41933TIP3 OH237405 2.313 9.898 0.501 0.2603 0.5215 -0.2440 +41933TIP3 H137406 2.401 9.875 0.471 0.5807 0.8251 0.4428 +41933TIP3 H237407 2.257 9.827 0.469 1.0904 -0.8085 1.1506 +41934TIP3 OH237408 10.774 7.200 20.164 -0.1838 0.3921 -0.0125 +41934TIP3 H137409 10.867 7.213 20.143 -0.1536 2.3514 1.1564 +41934TIP3 H237410 10.731 7.200 20.079 0.7531 0.6934 -0.5089 +41935TIP3 OH237411 6.904 6.009 0.667 -0.3015 0.0237 0.5895 +41935TIP3 H137412 6.867 6.070 0.603 2.8146 -0.3903 -1.9133 +41935TIP3 H237413 6.844 5.935 0.667 -1.2087 0.7127 -0.6860 +41936TIP3 OH237414 6.920 8.519 21.950 0.1264 -0.3762 0.0843 +41936TIP3 H137415 6.971 8.466 22.011 1.1574 1.0480 0.4868 +41936TIP3 H237416 6.949 8.491 21.863 -0.1043 -1.1829 0.2549 +41937TIP3 OH237417 1.040 5.786 20.434 0.2588 -0.1313 0.2083 +41937TIP3 H137418 0.957 5.826 20.407 0.5827 1.0515 0.9051 +41937TIP3 H237419 1.032 5.778 20.529 0.5806 -0.8853 0.1771 +41938TIP3 OH237420 8.639 3.643 4.124 -0.6503 0.6477 -0.0928 +41938TIP3 H137421 8.663 3.551 4.119 1.7356 1.2315 -0.3609 +41938TIP3 H237422 8.641 3.663 4.218 0.0712 0.7159 -0.1190 +41939TIP3 OH237423 4.815 4.840 20.620 0.1337 -0.2562 -0.4093 +41939TIP3 H137424 4.841 4.864 20.709 -1.1908 -1.9203 0.4994 +41939TIP3 H237425 4.815 4.923 20.572 -0.0797 0.8583 1.3948 +41940TIP3 OH237426 8.338 8.258 21.557 -0.0984 0.3190 0.1050 +41940TIP3 H137427 8.351 8.344 21.516 -2.3697 1.3854 1.3926 +41940TIP3 H237428 8.368 8.270 21.647 0.9513 -0.7156 -0.0909 +41941TIP3 OH237429 8.365 9.836 23.227 -0.2394 0.0682 0.0357 +41941TIP3 H137430 8.455 9.869 23.229 0.3720 -1.3839 -1.3694 +41941TIP3 H237431 8.340 9.841 23.135 -1.7024 0.6676 0.4410 +41942TIP3 OH237432 3.528 6.149 22.173 -0.0733 -0.1904 -0.3738 +41942TIP3 H137433 3.477 6.177 22.097 -0.0155 1.1434 0.0560 +41942TIP3 H237434 3.593 6.219 22.186 -2.2910 1.5245 2.9896 +41943TIP3 OH237435 2.336 6.673 1.067 -0.7181 0.2672 0.1465 +41943TIP3 H137436 2.330 6.713 0.980 -1.1152 -1.2106 -0.5325 +41943TIP3 H237437 2.418 6.625 1.066 -1.3934 -0.9263 0.0467 +41944TIP3 OH237438 1.032 2.664 3.898 0.1910 -0.1151 0.6215 +41944TIP3 H137439 0.981 2.739 3.928 1.5369 1.3333 -0.5258 +41944TIP3 H237440 1.122 2.685 3.923 0.9078 -0.2593 -1.6214 +41945TIP3 OH237441 7.905 0.543 21.748 -0.1976 -0.8789 0.0012 +41945TIP3 H137442 7.989 0.517 21.786 0.0730 0.3006 0.2376 +41945TIP3 H237443 7.864 0.598 21.815 -1.1110 -1.3184 -0.1723 +41946TIP3 OH237444 2.944 1.687 0.403 -0.6243 0.5285 0.1918 +41946TIP3 H137445 2.984 1.642 0.477 0.0565 -0.0456 -0.5061 +41946TIP3 H237446 2.966 1.633 0.327 -0.1222 1.8186 -0.6158 +41947TIP3 OH237447 8.544 10.261 21.624 0.4803 -0.6874 -0.6317 +41947TIP3 H137448 8.502 10.200 21.563 -2.2890 0.2600 0.2033 +41947TIP3 H237449 8.607 10.206 21.672 -0.3088 -2.3839 -1.4416 +41948TIP3 OH237450 0.889 10.937 21.994 0.4414 0.3267 0.1976 +41948TIP3 H137451 0.963 10.901 22.044 0.2526 -0.9814 -0.4218 +41948TIP3 H237452 0.922 11.021 21.961 2.2496 -0.8648 -1.2968 +41949TIP3 OH237453 5.090 6.643 19.715 0.4834 -0.0918 -0.3060 +41949TIP3 H137454 5.142 6.657 19.636 -1.8556 0.7378 -1.7945 +41949TIP3 H237455 5.076 6.548 19.717 1.1990 -0.2087 -0.4168 +41950TIP3 OH237456 6.606 5.133 20.732 -0.3612 -0.4450 0.1425 +41950TIP3 H137457 6.628 5.116 20.640 -0.6896 0.8965 -0.2011 +41950TIP3 H237458 6.674 5.087 20.782 1.8858 1.6342 -0.8434 +41951TIP3 OH237459 10.135 7.106 2.991 -0.4860 -0.7279 -0.4849 +41951TIP3 H137460 10.094 7.105 2.905 -1.6504 0.7717 -0.0023 +41951TIP3 H237461 10.167 7.016 3.004 -1.1350 -1.2144 -2.0695 +41952TIP3 OH237462 10.034 6.586 2.948 -0.0665 0.5531 -0.0468 +41952TIP3 H137463 10.116 6.542 2.924 1.8704 3.5933 0.2664 +41952TIP3 H237464 9.974 6.567 2.876 1.4234 -0.6026 -1.0389 +41953TIP3 OH237465 1.870 0.823 20.084 0.3327 0.1654 0.0746 +41953TIP3 H137466 1.896 0.910 20.054 0.0936 -0.4085 -1.9672 +41953TIP3 H237467 1.894 0.765 20.011 -2.0391 -1.0760 0.1964 +41954TIP3 OH237468 3.344 8.859 0.394 -0.0445 0.5128 0.1960 +41954TIP3 H137469 3.295 8.778 0.410 -0.4763 0.6518 -0.3673 +41954TIP3 H237470 3.382 8.881 0.478 -0.6197 0.1704 0.5552 +41955TIP3 OH237471 5.281 2.293 3.919 0.5428 -0.4176 -0.2788 +41955TIP3 H137472 5.370 2.258 3.926 0.2506 -1.6430 -2.0576 +41955TIP3 H237473 5.224 2.217 3.930 -0.3116 0.3100 0.5764 +41956TIP3 OH237474 3.260 2.309 3.424 0.4176 0.3120 0.1822 +41956TIP3 H137475 3.285 2.238 3.483 0.1211 0.3029 0.3023 +41956TIP3 H237476 3.341 2.334 3.379 1.1056 1.7199 2.0767 +41957TIP3 OH237477 6.311 1.689 23.325 -0.2577 -0.1789 0.0687 +41957TIP3 H137478 6.354 1.772 23.347 0.2002 0.1972 -2.0285 +41957TIP3 H237479 6.233 1.715 23.275 -0.3780 -1.0095 -0.1891 +41958TIP3 OH237480 2.677 2.464 22.153 -0.2904 -0.4649 0.3111 +41958TIP3 H137481 2.736 2.510 22.212 -0.3535 -1.1174 0.9010 +41958TIP3 H237482 2.735 2.429 22.084 -0.4924 2.3463 -1.4415 +41959TIP3 OH237483 4.978 1.830 0.511 -0.3701 0.0487 0.2148 +41959TIP3 H137484 5.040 1.784 0.567 -0.0772 -1.0602 -0.9908 +41959TIP3 H237485 4.940 1.762 0.456 -1.0419 1.0405 -0.5716 +41960TIP3 OH237486 10.401 8.853 3.550 0.0465 0.0770 -0.1429 +41960TIP3 H137487 10.491 8.823 3.544 0.5163 1.2197 0.8819 +41960TIP3 H237488 10.354 8.779 3.589 0.7853 -0.0766 0.4729 +41961TIP3 OH237489 9.253 9.756 21.137 0.0284 -0.1724 0.5357 +41961TIP3 H137490 9.344 9.737 21.114 0.7121 4.1281 -1.3068 +41961TIP3 H237491 9.256 9.844 21.173 -3.4771 0.3000 -0.0452 +41962TIP3 OH237492 11.616 8.760 0.288 -0.4761 -0.5055 0.2603 +41962TIP3 H137493 11.666 8.824 0.237 -1.5100 -1.6284 -2.3374 +41962TIP3 H237494 11.533 8.803 0.305 -1.5994 -1.3739 -2.4323 +41963TIP3 OH237495 4.555 10.016 1.224 -0.5317 0.2807 0.2304 +41963TIP3 H137496 4.485 9.954 1.244 0.1409 -0.5711 0.0309 +41963TIP3 H237497 4.578 10.055 1.309 -0.3790 -0.3886 0.5045 +41964TIP3 OH237498 9.978 6.199 22.217 0.4336 -0.0393 0.3928 +41964TIP3 H137499 10.027 6.277 22.192 -0.2836 0.2227 -0.2464 +41964TIP3 H237500 10.005 6.181 22.307 1.5972 0.1556 0.0954 +41965TIP3 OH237501 5.091 7.583 21.407 -0.0545 -0.6513 0.2608 +41965TIP3 H137502 5.098 7.554 21.498 0.0893 1.8621 1.1139 +41965TIP3 H237503 5.006 7.627 21.402 1.1835 1.8617 0.0448 +41966TIP3 OH237504 3.195 5.536 20.612 -0.1052 -0.3696 -0.1199 +41966TIP3 H137505 3.201 5.512 20.704 0.5694 2.5115 0.6916 +41966TIP3 H237506 3.238 5.464 20.565 1.0996 -1.0633 1.9446 +41967TIP3 OH237507 8.052 9.786 22.250 -0.3093 -0.9896 -0.5646 +41967TIP3 H137508 8.053 9.693 22.273 0.4113 -1.0183 -0.6721 +41967TIP3 H237509 8.039 9.787 22.156 2.6438 -1.1422 -1.0807 +41968TIP3 OH237510 10.560 4.690 3.303 0.1608 0.1277 0.4491 +41968TIP3 H137511 10.590 4.748 3.373 0.2518 -0.0884 0.5885 +41968TIP3 H237512 10.631 4.627 3.292 -0.0018 -0.0482 0.4013 +41969TIP3 OH237513 8.099 5.074 3.010 0.2680 0.5772 -0.1535 +41969TIP3 H137514 8.152 4.995 3.016 0.6431 0.7717 -0.8042 +41969TIP3 H237515 8.160 5.143 2.986 -0.0678 1.0587 0.3486 +41970TIP3 OH237516 4.883 8.621 22.446 0.6306 1.1041 -0.0596 +41970TIP3 H137517 4.964 8.670 22.457 0.9233 0.7674 -0.6872 +41970TIP3 H237518 4.825 8.655 22.515 0.8854 2.1919 -0.3709 +41971TIP3 OH237519 9.089 3.347 20.670 -0.2277 -0.0940 -0.7862 +41971TIP3 H137520 9.090 3.305 20.757 -0.0238 -1.6798 -1.5200 +41971TIP3 H237521 9.157 3.414 20.676 2.0367 -2.2293 -0.6168 +41972TIP3 OH237522 1.901 0.018 20.163 -0.1315 -0.3181 0.8725 +41972TIP3 H137523 1.880 0.091 20.104 -1.1269 0.5627 2.2292 +41972TIP3 H237524 1.878 -0.060 20.114 -1.7988 0.4258 0.3742 +41973TIP3 OH237525 10.195 7.586 2.622 -0.2041 0.5427 0.3061 +41973TIP3 H137526 10.231 7.498 2.615 -4.2210 -1.2795 -0.9669 +41973TIP3 H237527 10.230 7.620 2.704 2.6123 -1.6039 0.1508 +41974TIP3 OH237528 8.929 6.960 19.781 -0.2172 -0.3249 -0.1233 +41974TIP3 H137529 8.879 6.885 19.750 -0.0572 -0.5795 0.2334 +41974TIP3 H237530 8.871 7.003 19.844 -0.0903 -0.4616 0.0836 +41975TIP3 OH237531 9.082 2.990 22.703 -0.1688 -0.2638 -0.2005 +41975TIP3 H137532 9.063 3.076 22.740 -1.3498 -0.9255 0.7752 +41975TIP3 H237533 9.178 2.984 22.704 -0.1225 0.3456 1.3819 +41976TIP3 OH237534 5.352 2.416 3.627 0.0079 0.4191 -0.3992 +41976TIP3 H137535 5.355 2.321 3.620 1.6237 0.4028 0.0420 +41976TIP3 H237536 5.346 2.433 3.721 0.5564 0.7493 -0.4213 +41977TIP3 OH237537 8.792 6.941 2.982 0.2758 -0.2010 -0.9748 +41977TIP3 H137538 8.739 6.862 2.997 0.2736 -0.0063 0.0974 +41977TIP3 H237539 8.768 6.969 2.893 0.2382 -1.3705 -1.3502 +41978TIP3 OH237540 9.027 4.317 20.885 -0.2110 -0.5589 -0.2717 +41978TIP3 H137541 8.996 4.265 20.959 -0.2664 0.1028 0.1816 +41978TIP3 H237542 9.056 4.399 20.925 -0.2914 -0.1748 -0.9982 +41979TIP3 OH237543 4.495 7.276 20.138 -0.4241 0.4336 -0.1868 +41979TIP3 H137544 4.457 7.251 20.054 -1.1880 1.7156 -0.2461 +41979TIP3 H237545 4.547 7.354 20.119 2.1041 -1.1032 -0.0465 +41980TIP3 OH237546 1.595 6.015 0.280 -0.6983 0.0895 -0.2377 +41980TIP3 H137547 1.624 5.958 0.209 -0.6745 0.3003 -0.3970 +41980TIP3 H237548 1.666 6.010 0.345 0.4921 1.8773 -1.3293 +41981TIP3 OH237549 4.556 8.542 1.608 0.2433 -0.0292 0.0507 +41981TIP3 H137550 4.579 8.485 1.535 -0.6658 0.8019 -0.9196 +41981TIP3 H237551 4.638 8.586 1.632 0.6503 -0.6822 -0.1146 +41982TIP3 OH237552 3.788 6.438 21.576 -0.0748 0.2228 0.3078 +41982TIP3 H137553 3.799 6.349 21.542 -1.3093 -0.3564 1.3622 +41982TIP3 H237554 3.827 6.435 21.664 0.2907 0.8560 0.1704 +41983TIP3 OH237555 1.157 2.310 1.673 0.4735 0.6396 -0.1397 +41983TIP3 H137556 1.145 2.379 1.739 0.1275 -0.2030 0.6971 +41983TIP3 H237557 1.121 2.232 1.714 2.2164 -0.3863 -0.4716 +41984TIP3 OH237558 9.696 4.450 23.142 -0.1133 0.1385 -0.0111 +41984TIP3 H137559 9.764 4.499 23.095 -0.2265 1.0428 0.7386 +41984TIP3 H237560 9.727 4.445 23.232 -0.0805 -1.2474 -0.0849 +41985TIP3 OH237561 1.195 0.847 21.059 -0.3050 0.4314 0.2430 +41985TIP3 H137562 1.157 0.926 21.021 0.5336 1.1590 0.8705 +41985TIP3 H237563 1.119 0.797 21.089 -0.9885 -0.1274 -2.1938 +41986TIP3 OH237564 3.412 7.037 3.406 -0.5217 -0.4352 0.0749 +41986TIP3 H137565 3.362 7.073 3.332 -0.2627 -0.4261 -0.0997 +41986TIP3 H237566 3.443 7.114 3.453 -2.1736 -0.4191 1.2425 +41987TIP3 OH237567 1.551 0.827 19.680 -0.3936 -0.0584 -0.1834 +41987TIP3 H137568 1.493 0.757 19.647 -1.7613 1.2033 -0.5579 +41987TIP3 H237569 1.619 0.834 19.613 0.2471 -1.5978 0.2775 +41988TIP3 OH237570 11.045 1.794 2.450 0.0824 0.2180 0.1843 +41988TIP3 H137571 11.125 1.801 2.398 1.4024 0.9267 2.2052 +41988TIP3 H237572 11.013 1.884 2.459 0.1961 0.1723 1.0842 +41989TIP3 OH237573 8.096 2.030 2.201 -0.2963 -0.3238 0.5793 +41989TIP3 H137574 8.155 2.084 2.149 -0.9935 0.4348 0.5554 +41989TIP3 H237575 8.119 2.050 2.292 1.6991 -2.5016 0.6297 +41990TIP3 OH237576 6.559 2.557 20.981 -0.2795 0.3183 0.2619 +41990TIP3 H137577 6.521 2.632 21.028 -0.9590 -0.2979 0.7076 +41990TIP3 H237578 6.492 2.534 20.916 -1.9457 -2.3686 2.6684 +41991TIP3 OH237579 6.190 2.867 21.481 -0.0031 0.4703 0.4641 +41991TIP3 H137580 6.160 2.817 21.556 1.5049 -0.1899 0.6766 +41991TIP3 H237581 6.236 2.803 21.426 0.4078 1.2758 -0.1610 +41992TIP3 OH237582 3.906 2.970 19.947 0.1518 0.3561 -0.7087 +41992TIP3 H137583 3.876 3.050 19.990 0.5935 0.3225 -0.3358 +41992TIP3 H237584 3.850 2.963 19.869 -1.4967 -0.2235 0.4729 +41993TIP3 OH237585 2.511 6.169 1.366 -0.0378 0.0549 -0.5274 +41993TIP3 H137586 2.507 6.196 1.458 -1.7232 0.6586 -0.7483 +41993TIP3 H237587 2.479 6.079 1.365 0.4160 -0.1093 -0.4736 +41994TIP3 OH237588 1.895 7.420 2.335 -0.1457 0.6800 -0.7013 +41994TIP3 H137589 1.874 7.391 2.246 2.8253 -0.2050 -1.2186 +41994TIP3 H237590 1.979 7.465 2.327 0.1007 0.7538 1.6256 +41995TIP3 OH237591 8.658 1.063 22.594 0.4203 0.1432 -0.6998 +41995TIP3 H137592 8.584 1.121 22.612 0.7480 -0.2379 2.5201 +41995TIP3 H237593 8.735 1.119 22.600 0.5787 -0.1051 -0.3585 +41996TIP3 OH237594 2.107 10.002 2.690 0.5342 0.3715 0.4854 +41996TIP3 H137595 2.155 10.041 2.763 1.4533 2.6552 -1.2125 +41996TIP3 H237596 2.057 10.074 2.653 -1.8122 -1.2652 0.2668 +41997TIP3 OH237597 2.656 0.726 3.029 -0.5710 0.5231 0.2888 +41997TIP3 H137598 2.616 0.701 3.112 0.1838 1.7784 1.0682 +41997TIP3 H237599 2.685 0.643 2.991 -0.6305 -0.0510 1.4401 +41998TIP3 OH237600 5.506 0.707 3.014 -0.1839 0.2469 -0.1838 +41998TIP3 H137601 5.412 0.722 3.009 0.0420 2.0983 0.3368 +41998TIP3 H237602 5.516 0.642 3.085 -0.9918 1.2267 0.8689 +41999TIP3 OH237603 4.970 4.040 20.846 0.0685 0.5321 0.0920 +41999TIP3 H137604 4.942 3.950 20.828 0.9219 -0.0674 1.6343 +41999TIP3 H237605 5.014 4.068 20.765 -2.7705 0.6792 -1.5376 +42000TIP3 OH237606 8.783 9.891 0.801 0.7018 0.3839 -0.0474 +42000TIP3 H137607 8.851 9.885 0.733 1.7812 3.0941 0.6520 +42000TIP3 H237608 8.710 9.841 0.765 1.7146 0.5317 -2.5796 +42001TIP3 OH237609 7.069 2.417 22.616 0.3069 -0.0762 -0.2598 +42001TIP3 H137610 7.068 2.491 22.556 -1.1970 1.0535 1.0672 +42001TIP3 H237611 6.977 2.389 22.622 0.9779 -3.0115 -1.7956 +42002TIP3 OH237612 11.209 2.706 22.536 0.0508 0.1224 -0.0765 +42002TIP3 H137613 11.131 2.733 22.584 0.3257 1.3432 -0.2860 +42002TIP3 H237614 11.280 2.760 22.572 0.7546 -0.8028 -0.0484 +42003TIP3 OH237615 10.027 3.182 23.108 0.5918 -0.1386 -0.0748 +42003TIP3 H137616 9.966 3.129 23.159 -1.1351 1.9375 0.1847 +42003TIP3 H237617 9.977 3.205 23.029 0.5619 2.5081 0.6386 +42004TIP3 OH237618 9.216 10.568 20.819 0.6912 -0.1157 -0.2331 +42004TIP3 H137619 9.147 10.508 20.849 -0.5148 0.3455 -1.9507 +42004TIP3 H237620 9.216 10.638 20.884 -1.3928 0.5165 -0.8136 +42005TIP3 OH237621 7.591 11.151 21.326 -0.3814 0.6976 0.1171 +42005TIP3 H137622 7.614 11.237 21.361 -0.2099 0.2886 1.0433 +42005TIP3 H237623 7.584 11.165 21.232 0.3715 1.5674 0.1721 +42006TIP3 OH237624 7.632 11.449 2.233 0.5339 0.0075 -0.4626 +42006TIP3 H137625 7.644 11.368 2.182 -0.6891 0.1338 -0.9940 +42006TIP3 H237626 7.600 11.512 2.169 0.4751 0.6207 0.1639 +42007TIP3 OH237627 0.830 3.987 23.123 -0.3891 0.8815 0.2759 +42007TIP3 H137628 0.891 4.057 23.101 0.0359 1.2715 2.4570 +42007TIP3 H237629 0.744 4.028 23.117 -0.4071 0.6984 -1.4525 +42008TIP3 OH237630 8.575 7.705 21.676 0.0866 0.5463 -0.6457 +42008TIP3 H137631 8.493 7.746 21.706 -0.9082 0.4608 -3.0207 +42008TIP3 H237632 8.548 7.650 21.603 2.3133 0.7807 -1.7103 +42009TIP3 OH237633 8.823 7.217 22.723 -0.2592 0.2907 -0.3428 +42009TIP3 H137634 8.872 7.162 22.662 -2.2794 -1.5129 -0.4656 +42009TIP3 H237635 8.738 7.229 22.681 -1.9751 -1.5655 2.2670 +42010TIP3 OH237636 8.964 10.779 2.038 0.0209 0.1387 0.0228 +42010TIP3 H137637 8.880 10.821 2.023 -0.3117 -0.7427 -0.6716 +42010TIP3 H237638 8.944 10.703 2.092 0.3660 -0.1101 -0.1914 +42011TIP3 OH237639 7.627 8.982 20.710 -0.2260 -0.5042 0.1102 +42011TIP3 H137640 7.569 9.009 20.640 -0.4131 0.7720 0.7343 +42011TIP3 H237641 7.703 8.944 20.665 -1.2580 -1.6845 -0.7159 +42012TIP3 OH237642 6.128 6.307 23.005 -0.2520 0.0660 0.7484 +42012TIP3 H137643 6.212 6.328 23.045 -0.0747 0.0261 0.3942 +42012TIP3 H237644 6.122 6.211 23.012 0.1789 -0.0322 -0.1099 +42013TIP3 OH237645 2.778 10.007 3.121 -0.0716 0.2526 -0.7086 +42013TIP3 H137646 2.749 10.022 3.211 2.0666 -1.4534 0.3870 +42013TIP3 H237647 2.873 10.019 3.125 0.1360 -0.4525 -2.6044 +42014TIP3 OH237648 6.988 0.634 2.360 0.5682 -0.1825 -0.1681 +42014TIP3 H137649 6.971 0.553 2.312 -0.2082 -0.7232 0.9651 +42014TIP3 H237650 7.027 0.604 2.442 1.1538 0.6665 -0.1314 +42015TIP3 OH237651 0.869 8.933 0.114 -0.5315 0.3673 -0.0106 +42015TIP3 H137652 0.862 8.851 0.065 -1.0426 0.6895 -0.4963 +42015TIP3 H237653 0.803 8.991 0.074 0.4905 1.3491 -0.3334 +42016TIP3 OH237654 3.672 5.989 0.289 0.3216 -0.2495 -0.9040 +42016TIP3 H137655 3.622 6.009 0.368 0.7593 1.5935 -1.0311 +42016TIP3 H237656 3.640 5.904 0.260 -0.2992 -0.6594 0.8966 +42017TIP3 OH237657 8.360 10.004 21.059 0.2823 0.1295 0.2569 +42017TIP3 H137658 8.299 9.937 21.026 0.6368 0.1625 -0.4823 +42017TIP3 H237659 8.308 10.054 21.122 -0.4202 0.0574 -0.2446 +42018TIP3 OH237660 1.369 1.687 1.159 0.4737 0.2590 0.8505 +42018TIP3 H137661 1.367 1.595 1.186 1.2818 0.6333 2.2931 +42018TIP3 H237662 1.411 1.685 1.073 1.1902 -0.6613 1.2046 +42019TIP3 OH237663 2.813 0.503 1.918 0.0650 -1.0099 0.3969 +42019TIP3 H137664 2.805 0.408 1.906 0.1655 -1.0286 0.4725 +42019TIP3 H237665 2.884 0.529 1.859 -0.0854 -0.9536 0.2417 +42020TIP3 OH237666 4.399 4.445 4.321 1.0479 0.5262 0.4071 +42020TIP3 H137667 4.444 4.457 4.237 1.8981 2.0019 1.0458 +42020TIP3 H237668 4.467 4.411 4.379 0.1305 -1.8654 0.1987 +42021TIP3 OH237669 3.143 3.357 19.982 0.1664 -0.1192 0.6139 +42021TIP3 H137670 3.179 3.367 19.894 -0.4591 -0.0777 0.3554 +42021TIP3 H237671 3.088 3.279 19.976 0.9925 -0.7736 1.2700 +42022TIP3 OH237672 7.831 4.793 22.008 0.4358 0.2407 -0.1029 +42022TIP3 H137673 7.912 4.836 22.034 1.1514 -0.3987 -1.1851 +42022TIP3 H237674 7.783 4.861 21.959 0.2054 0.6856 0.7269 +42023TIP3 OH237675 4.659 2.882 22.802 -0.7007 -0.0929 -0.6015 +42023TIP3 H137676 4.609 2.837 22.870 -1.2609 1.5492 0.1383 +42023TIP3 H237677 4.690 2.813 22.744 -1.1765 -1.4331 0.6935 +42024TIP3 OH237678 5.173 4.699 1.903 -0.1992 -0.4515 0.0407 +42024TIP3 H137679 5.103 4.662 1.849 -0.1878 -3.3778 1.8470 +42024TIP3 H237680 5.127 4.752 1.968 -0.5640 -0.6947 -0.0174 +42025TIP3 OH237681 9.803 2.846 0.468 0.2553 0.1865 -0.4512 +42025TIP3 H137682 9.749 2.777 0.430 0.4054 -0.5501 0.6169 +42025TIP3 H237683 9.746 2.923 0.471 -0.8081 -0.5961 0.7332 +42026TIP3 OH237684 5.528 9.595 2.339 -0.4153 -1.2913 -0.6427 +42026TIP3 H137685 5.534 9.540 2.261 1.1992 -0.5596 -1.0644 +42026TIP3 H237686 5.617 9.623 2.356 -0.9570 -0.1985 0.5970 +42027TIP3 OH237687 3.966 1.677 1.489 0.1394 0.0563 0.0169 +42027TIP3 H137688 3.907 1.703 1.418 0.5740 0.1821 -0.2993 +42027TIP3 H237689 3.943 1.735 1.562 -0.0338 0.1994 -0.1508 +42028TIP3 OH237690 6.212 6.133 20.293 -0.0664 0.1253 -0.9158 +42028TIP3 H137691 6.144 6.091 20.346 -0.0414 1.2347 0.0324 +42028TIP3 H237692 6.292 6.084 20.313 -0.2858 -0.2065 -0.8384 +42029TIP3 OH237693 7.688 9.691 3.950 0.0153 -0.5152 0.4387 +42029TIP3 H137694 7.682 9.665 3.858 -2.2477 -2.2214 1.0120 +42029TIP3 H237695 7.744 9.769 3.948 0.2325 -0.6304 -2.3345 +42030TIP3 OH237696 4.441 5.313 20.981 -0.2408 0.7523 0.2307 +42030TIP3 H137697 4.472 5.263 21.056 0.1130 1.4950 0.5861 +42030TIP3 H237698 4.384 5.380 21.018 -0.2838 0.9526 -0.1938 +42031TIP3 OH237699 7.816 0.749 1.979 -0.4607 -0.1264 0.0700 +42031TIP3 H137700 7.840 0.701 2.059 -0.6571 -2.0493 -0.9500 +42031TIP3 H237701 7.897 0.756 1.930 -0.5087 0.2532 0.0470 +42032TIP3 OH237702 1.275 8.581 0.802 -0.5697 -0.1733 0.2631 +42032TIP3 H137703 1.280 8.567 0.708 0.3255 -0.6852 0.3732 +42032TIP3 H237704 1.366 8.595 0.829 -0.9899 1.9085 0.7847 +42033TIP3 OH237705 8.387 5.008 21.145 -0.0677 0.0804 -0.0017 +42033TIP3 H137706 8.315 5.033 21.203 0.2990 -0.9727 0.9412 +42033TIP3 H237707 8.463 5.057 21.179 -0.0931 0.3438 -0.3153 +42034TIP3 OH237708 7.420 5.169 19.457 0.5416 -0.4905 0.0084 +42034TIP3 H137709 7.504 5.198 19.423 1.2060 -2.0395 0.2581 +42034TIP3 H237710 7.364 5.247 19.453 2.5268 1.1412 1.7759 +42035TIP3 OH237711 2.630 5.958 1.157 -0.1905 -0.4212 0.1457 +42035TIP3 H137712 2.584 5.948 1.241 -0.2035 -3.4920 -0.1142 +42035TIP3 H237713 2.603 5.883 1.106 -0.0742 1.3057 -2.6472 +42036TIP3 OH237714 10.858 3.650 2.268 -0.4695 -0.3295 0.3255 +42036TIP3 H137715 10.834 3.592 2.196 1.2487 0.1031 -0.6741 +42036TIP3 H237716 10.883 3.591 2.339 -2.3666 -0.7614 0.6783 +42037TIP3 OH237717 11.577 0.416 3.533 0.4507 -0.6167 -0.0608 +42037TIP3 H137718 11.490 0.378 3.541 -0.7802 1.7348 -1.3504 +42037TIP3 H237719 11.582 0.482 3.603 1.0355 -0.4435 -0.2533 +42038TIP3 OH237720 3.405 10.398 3.754 -0.2381 -0.2417 -0.3086 +42038TIP3 H137721 3.396 10.436 3.841 0.1342 0.8680 -0.7439 +42038TIP3 H237722 3.402 10.473 3.695 -0.3496 -0.9715 -1.2446 +42039TIP3 OH237723 0.516 1.009 20.925 -0.7669 0.3409 -0.0606 +42039TIP3 H137724 0.528 1.051 20.840 -1.6767 1.5369 0.3691 +42039TIP3 H237725 0.424 0.981 20.925 -0.6437 -0.0698 0.3396 +42040TIP3 OH237726 5.625 11.629 0.517 -0.3957 -0.0663 -0.4257 +42040TIP3 H137727 5.664 11.585 0.441 0.5654 0.6793 -0.3812 +42040TIP3 H237728 5.683 11.608 0.589 -0.9705 -0.2605 -0.0080 +42041TIP3 OH237729 10.743 11.666 1.661 -0.0645 -0.3188 0.0536 +42041TIP3 H137730 10.689 11.588 1.643 -1.0572 -0.3888 2.8436 +42041TIP3 H237731 10.682 11.739 1.651 0.1511 -0.1333 0.1033 +42042TIP3 OH237732 1.070 9.004 3.648 0.8516 0.1875 -0.4865 +42042TIP3 H137733 0.997 9.028 3.704 -0.8502 0.3300 -2.6211 +42042TIP3 H237734 1.082 8.910 3.662 0.1413 0.1369 -0.2235 +42043TIP3 OH237735 5.488 6.340 4.667 0.3877 0.1703 -0.8477 +42043TIP3 H137736 5.576 6.377 4.674 0.5599 -0.3215 -0.3050 +42043TIP3 H237737 5.499 6.262 4.612 0.7958 -1.3525 1.2538 +42044TIP3 OH237738 2.771 8.197 20.837 0.2607 0.2702 0.1825 +42044TIP3 H137739 2.804 8.287 20.840 -1.3446 0.8951 0.0151 +42044TIP3 H237740 2.833 8.148 20.891 1.5919 1.3186 -0.3384 +42045TIP3 OH237741 -0.030 1.188 22.813 -0.0585 -0.4470 -0.5847 +42045TIP3 H137742 0.040 1.242 22.776 0.0853 -0.5890 -0.5211 +42045TIP3 H237743 -0.010 1.099 22.782 0.0003 -0.5488 -0.2569 +42046TIP3 OH237744 2.422 10.699 1.347 0.2326 -0.5369 0.0380 +42046TIP3 H137745 2.435 10.743 1.431 1.4694 -3.1200 1.3279 +42046TIP3 H237746 2.330 10.674 1.346 0.3042 -0.8458 0.8417 +42047TIP3 OH237747 2.839 6.064 1.019 -0.6144 -0.4161 0.1752 +42047TIP3 H137748 2.769 6.019 1.067 0.0683 -1.1855 0.4737 +42047TIP3 H237749 2.918 6.047 1.070 -0.2504 0.6879 -0.0049 +42048TIP3 OH237750 4.007 6.642 19.718 0.1009 0.5275 0.2168 +42048TIP3 H137751 3.999 6.726 19.673 -0.7975 0.3301 -0.0261 +42048TIP3 H237752 4.002 6.576 19.648 -0.6912 0.2369 0.5301 +42049TIP3 OH237753 5.412 6.819 2.484 -0.1641 -0.4501 0.7188 +42049TIP3 H137754 5.486 6.857 2.530 0.7815 1.2360 -1.9533 +42049TIP3 H237755 5.425 6.725 2.491 1.7451 -0.1967 1.0458 +42050TIP3 OH237756 8.901 5.024 3.446 0.3157 -0.9549 -0.1541 +42050TIP3 H137757 8.900 4.934 3.477 -1.8221 -1.3837 -1.2640 +42050TIP3 H237758 8.977 5.029 3.389 1.5187 -1.4924 1.3415 +42051TIP3 OH237759 3.311 3.542 1.450 0.1591 0.5795 0.2948 +42051TIP3 H137760 3.273 3.613 1.397 2.1949 -0.6645 -3.1524 +42051TIP3 H237761 3.262 3.464 1.425 1.2924 -0.0811 0.0849 +42052TIP3 OH237762 2.482 4.695 23.140 0.4059 -0.1057 0.3231 +42052TIP3 H137763 2.498 4.738 23.057 0.2648 0.3817 0.5472 +42052TIP3 H237764 2.548 4.732 23.199 1.4788 -1.5117 0.0739 +42053TIP3 OH237765 5.210 6.022 21.125 0.7501 0.1456 0.3568 +42053TIP3 H137766 5.212 6.046 21.032 0.7602 0.4061 0.4237 +42053TIP3 H237767 5.225 5.927 21.126 -0.3834 -0.0556 0.0179 +42054TIP3 OH237768 5.926 0.468 20.637 0.3407 0.5985 -0.0210 +42054TIP3 H137769 5.998 0.435 20.691 0.4446 1.7799 0.6029 +42054TIP3 H237770 5.947 0.439 20.549 0.3389 -1.1047 0.4907 +42055TIP3 OH237771 4.686 4.756 1.746 -0.3252 0.0594 0.1841 +42055TIP3 H137772 4.767 4.708 1.728 -0.5923 -0.9285 1.4303 +42055TIP3 H237773 4.625 4.688 1.774 -1.5648 0.8081 -0.6214 +42056TIP3 OH237774 4.021 4.386 20.289 -0.6005 0.5790 0.1992 +42056TIP3 H137775 4.049 4.407 20.378 1.2848 3.9443 -1.0158 +42056TIP3 H237776 4.080 4.316 20.260 -0.8726 -0.1514 1.3608 +42057TIP3 OH237777 9.111 1.972 2.705 -0.0373 0.7231 -0.4233 +42057TIP3 H137778 9.022 1.944 2.681 -0.4903 2.3438 -0.7960 +42057TIP3 H237779 9.129 1.927 2.788 -0.9862 -0.0553 -0.6197 +42058TIP3 OH237780 6.479 8.726 22.045 -0.0751 0.0836 0.1821 +42058TIP3 H137781 6.504 8.808 22.002 -1.9684 -0.1904 -1.5983 +42058TIP3 H237782 6.550 8.666 22.024 0.0674 0.5631 -0.7710 +42059TIP3 OH237783 0.317 2.599 20.253 -0.0156 -0.1816 0.0647 +42059TIP3 H137784 0.341 2.509 20.273 0.1153 0.0278 0.8780 +42059TIP3 H237785 0.330 2.646 20.335 0.5186 0.7017 -0.5055 +42060TIP3 OH237786 6.864 6.405 19.965 0.2111 0.8188 0.4831 +42060TIP3 H137787 6.800 6.375 20.030 -0.2774 2.1304 0.6546 +42060TIP3 H237788 6.812 6.430 19.889 0.7948 -0.8148 -0.4853 +42061TIP3 OH237789 8.390 2.085 22.226 -0.2132 0.0645 0.0224 +42061TIP3 H137790 8.380 2.030 22.304 0.7067 -0.7404 -0.4035 +42061TIP3 H237791 8.397 2.022 22.154 -0.2525 0.7836 -0.6174 +42062TIP3 OH237792 8.962 1.839 22.360 0.6243 -0.1862 -0.4377 +42062TIP3 H137793 9.017 1.787 22.419 1.8606 2.2255 0.7212 +42062TIP3 H237794 8.874 1.806 22.374 1.4903 -3.0115 -1.0223 +42063TIP3 OH237795 2.801 1.846 0.658 0.2270 -0.3228 -0.4395 +42063TIP3 H137796 2.757 1.911 0.604 0.3096 -1.7442 -2.3275 +42063TIP3 H237797 2.894 1.869 0.651 0.2516 -0.5734 -1.0627 +42064TIP3 OH237798 2.121 3.298 20.319 -0.5060 -0.2406 0.5755 +42064TIP3 H137799 2.037 3.253 20.333 0.0513 -1.7956 -0.6911 +42064TIP3 H237800 2.129 3.305 20.223 0.1343 1.2660 0.7099 +42065TIP3 OH237801 0.171 9.152 3.202 0.2788 -0.3500 -0.2323 +42065TIP3 H137802 0.219 9.227 3.236 -1.3028 0.5086 0.1848 +42065TIP3 H237803 0.238 9.086 3.185 1.6864 1.0993 -0.4884 +42066TIP3 OH237804 4.862 7.609 23.050 -0.2245 -0.3844 -0.3395 +42066TIP3 H137805 4.955 7.630 23.059 -0.1992 -0.9271 0.8718 +42066TIP3 H237806 4.823 7.689 23.014 0.2342 1.0147 2.0457 +42067TIP3 OH237807 2.665 7.781 21.963 0.2861 0.3119 0.0080 +42067TIP3 H137808 2.645 7.783 22.056 -0.0239 1.3490 -0.0641 +42067TIP3 H237809 2.583 7.807 21.921 0.0770 -1.2568 -0.6256 +42068TIP3 OH237810 10.455 8.783 20.588 -0.4146 -0.0229 -0.3128 +42068TIP3 H137811 10.490 8.770 20.676 -1.6944 -0.8021 0.1237 +42068TIP3 H237812 10.508 8.727 20.532 -1.2354 -1.6181 0.4158 +42069TIP3 OH237813 7.789 6.670 3.456 -0.0932 -0.0677 -0.2475 +42069TIP3 H137814 7.882 6.691 3.456 0.0844 -0.7491 0.9479 +42069TIP3 H237815 7.746 6.753 3.480 0.3876 -0.2850 1.5100 +42070TIP3 OH237816 0.763 0.760 20.694 0.0499 -0.8939 -0.2231 +42070TIP3 H137817 0.714 0.702 20.751 -0.5695 0.1402 0.3267 +42070TIP3 H237818 0.700 0.826 20.666 0.8962 -0.0610 -0.2394 +42071TIP3 OH237819 11.323 0.964 2.014 -0.1247 0.5591 0.0283 +42071TIP3 H137820 11.268 0.995 1.942 0.7221 2.1008 0.0080 +42071TIP3 H237821 11.407 0.943 1.973 0.5058 1.8712 0.5920 +42072TIP3 OH237822 7.401 7.158 22.520 -0.3601 -0.7622 -0.2789 +42072TIP3 H137823 7.322 7.205 22.495 -0.7343 -0.0094 2.0774 +42072TIP3 H237824 7.370 7.076 22.558 -0.1211 0.0279 1.7011 +42073TIP3 OH237825 1.415 1.703 3.359 -0.4145 -0.3667 0.0787 +42073TIP3 H137826 1.373 1.642 3.299 0.8390 -1.3371 0.1456 +42073TIP3 H237827 1.465 1.761 3.303 -0.9858 0.1214 0.0651 +42074TIP3 OH237828 5.982 9.016 2.186 0.0932 -0.5930 0.1850 +42074TIP3 H137829 6.044 8.956 2.146 0.7660 -0.4103 0.9259 +42074TIP3 H237830 5.975 8.985 2.277 -0.2862 -0.1266 0.3190 +42075TIP3 OH237831 9.363 2.183 2.305 -0.0075 -0.0486 0.2914 +42075TIP3 H137832 9.389 2.091 2.317 -2.0922 -1.0692 -1.9733 +42075TIP3 H237833 9.431 2.219 2.248 1.8325 0.4499 2.6746 +42076TIP3 OH237834 11.005 11.077 1.956 -0.2749 -0.3130 0.6558 +42076TIP3 H137835 11.069 11.026 1.906 -0.1092 0.6158 -0.1164 +42076TIP3 H237836 10.920 11.046 1.924 -0.2606 -1.8457 1.9798 +42077TIP3 OH237837 6.807 11.092 0.653 0.1464 -0.2614 0.0088 +42077TIP3 H137838 6.758 11.172 0.632 -2.4623 -1.8412 -0.3543 +42077TIP3 H237839 6.803 11.086 0.749 0.9506 0.3476 0.0955 +42078TIP3 OH237840 1.907 5.293 19.035 -0.0866 -0.2919 0.0451 +42078TIP3 H137841 1.916 5.213 18.983 -1.4300 -0.5048 0.1124 +42078TIP3 H237842 1.824 5.331 19.007 0.7769 1.4042 -0.3832 +42079TIP3 OH237843 2.003 4.161 1.827 0.0383 0.4356 -0.2692 +42079TIP3 H137844 2.061 4.226 1.787 -0.0108 1.9256 1.9041 +42079TIP3 H237845 1.918 4.206 1.834 -0.3669 -0.3633 0.0011 +42080TIP3 OH237846 9.525 3.617 4.439 -0.1339 -0.0083 -0.1053 +42080TIP3 H137847 9.612 3.579 4.454 0.1596 1.1134 1.2581 +42080TIP3 H237848 9.536 3.710 4.459 -1.1009 0.6370 -2.2533 +42081TIP3 OH237849 5.588 10.258 20.850 -0.0528 0.0223 -0.0793 +42081TIP3 H137850 5.527 10.195 20.890 -0.7750 1.1401 0.6253 +42081TIP3 H237851 5.626 10.210 20.777 -0.2377 -1.3963 0.7069 +42082TIP3 OH237852 8.472 6.642 1.594 0.3814 0.6137 0.6079 +42082TIP3 H137853 8.471 6.704 1.668 -1.9067 0.1045 1.0908 +42082TIP3 H237854 8.384 6.649 1.557 2.0073 2.3440 -3.4406 +42083TIP3 OH237855 6.837 4.694 2.970 0.8435 -0.3197 0.2562 +42083TIP3 H137856 6.826 4.599 2.971 0.6155 -0.3376 2.7120 +42083TIP3 H237857 6.755 4.727 2.934 -0.3993 -1.0120 2.2769 +42084TIP3 OH237858 3.609 8.490 20.061 0.3163 0.3373 1.3730 +42084TIP3 H137859 3.666 8.425 20.019 1.2291 1.8523 0.1371 +42084TIP3 H237860 3.669 8.561 20.087 -1.0366 2.6305 -1.2085 +42085TIP3 OH237861 1.062 5.027 1.559 0.3909 0.4229 0.5081 +42085TIP3 H137862 1.052 4.932 1.550 -0.1133 0.4396 0.8673 +42085TIP3 H237863 1.137 5.048 1.504 -0.0922 -0.0494 -0.3560 +42086TIP3 OH237864 3.105 8.554 19.434 0.2641 -0.1515 0.3216 +42086TIP3 H137865 3.088 8.476 19.381 -0.3408 0.3932 -0.2963 +42086TIP3 H237866 3.063 8.625 19.386 0.9084 0.5774 0.8229 +42087TIP3 OH237867 7.565 10.762 3.635 -0.2339 0.5277 0.1920 +42087TIP3 H137868 7.492 10.728 3.583 0.1677 -1.7287 0.9769 +42087TIP3 H237869 7.579 10.850 3.602 -1.4031 -0.0298 -1.9962 +42088TIP3 OH237870 3.769 4.042 20.311 0.0906 0.8773 -0.2195 +42088TIP3 H137871 3.692 3.997 20.346 -0.8473 -0.8366 -3.9533 +42088TIP3 H237872 3.756 4.134 20.335 -0.6851 0.0340 3.0942 +42089TIP3 OH237873 4.604 2.221 0.341 -0.0896 0.0930 0.2514 +42089TIP3 H137874 4.595 2.288 0.409 -0.9915 -1.4339 1.7353 +42089TIP3 H237875 4.685 2.175 0.363 1.7823 2.0204 -2.1002 +42090TIP3 OH237876 3.167 7.303 22.764 -0.3277 -0.0358 0.7586 +42090TIP3 H137877 3.234 7.371 22.752 0.9174 -1.4305 -0.5976 +42090TIP3 H237878 3.084 7.347 22.748 0.5336 0.8741 -1.6352 +42091TIP3 OH237879 2.348 8.950 2.240 -0.1758 0.4246 0.5095 +42091TIP3 H137880 2.283 9.009 2.202 -2.1933 -1.8785 0.1401 +42091TIP3 H237881 2.397 8.916 2.165 -0.9200 -0.4581 0.4034 +42092TIP3 OH237882 8.974 8.140 19.324 0.2088 0.6657 -0.3867 +42092TIP3 H137883 8.955 8.054 19.287 -0.5863 -0.6545 2.7531 +42092TIP3 H237884 9.058 8.128 19.369 0.6793 1.8917 -0.9135 +42093TIP3 OH237885 3.245 8.395 23.155 -0.5336 0.1361 -0.3404 +42093TIP3 H137886 3.313 8.443 23.108 -0.8874 2.2610 1.2158 +42093TIP3 H237887 3.291 8.321 23.195 0.9617 1.7071 0.9483 +42094TIP3 OH237888 10.927 7.152 2.421 0.3612 0.3180 0.3436 +42094TIP3 H137889 10.958 7.061 2.422 0.6142 0.3943 -0.2468 +42094TIP3 H237890 10.906 7.169 2.329 0.8069 1.0178 0.3609 +42095TIP3 OH237891 2.139 9.915 1.588 0.1853 0.4617 -0.3676 +42095TIP3 H137892 2.125 9.820 1.586 -0.0686 0.5056 -1.0656 +42095TIP3 H237893 2.222 9.926 1.633 -0.9413 0.0518 1.9774 +42096TIP3 OH237894 11.450 6.624 19.711 0.2187 -0.2392 0.2871 +42096TIP3 H137895 11.543 6.604 19.717 0.2817 0.3748 1.9120 +42096TIP3 H237896 11.412 6.587 19.792 -0.9937 -0.6808 -0.4473 +42097TIP3 OH237897 0.535 7.957 21.429 0.0664 -0.0835 0.1546 +42097TIP3 H137898 0.613 8.009 21.409 -1.0856 1.2390 -1.0754 +42097TIP3 H237899 0.520 7.970 21.522 0.1754 1.2841 -0.0054 +42098TIP3 OH237900 1.155 6.080 2.911 -0.0487 -0.0616 -0.3756 +42098TIP3 H137901 1.148 6.044 2.823 0.0511 0.5781 -0.6518 +42098TIP3 H237902 1.228 6.033 2.951 -0.0902 -0.3485 -0.6323 +42099TIP3 OH237903 6.509 3.339 19.865 0.5917 0.2540 0.2185 +42099TIP3 H137904 6.581 3.353 19.803 -0.6582 0.3076 -1.2881 +42099TIP3 H237905 6.532 3.258 19.910 1.5583 0.2267 -0.3066 +42100TIP3 OH237906 10.981 5.909 0.594 -0.0592 -0.5606 0.2557 +42100TIP3 H137907 10.967 6.003 0.605 -0.5467 -0.7128 0.9634 +42100TIP3 H237908 11.061 5.890 0.642 0.2442 -0.4498 -0.1949 +42101TIP3 OH237909 10.251 3.311 21.576 0.2982 -0.2017 -0.8382 +42101TIP3 H137910 10.279 3.247 21.512 0.6707 -2.2074 1.2085 +42101TIP3 H237911 10.161 3.332 21.552 0.5009 -0.7320 -2.1102 +42102TIP3 OH237912 0.253 0.568 1.789 0.3765 -0.3261 0.1979 +42102TIP3 H137913 0.202 0.616 1.723 0.5862 -2.0085 -1.2734 +42102TIP3 H237914 0.299 0.636 1.838 0.7098 0.9984 -1.8103 +42103TIP3 OH237915 4.959 6.343 5.215 0.0974 0.0522 -0.1551 +42103TIP3 H137916 4.985 6.293 5.138 0.7014 0.4398 -0.2050 +42103TIP3 H237917 5.041 6.378 5.250 -0.2183 0.2348 0.4173 +42104TIP3 OH237918 6.659 6.822 20.837 -0.5354 -0.4340 0.3652 +42104TIP3 H137919 6.704 6.852 20.757 -2.3406 -0.2881 -0.6415 +42104TIP3 H237920 6.619 6.901 20.873 -0.3414 -0.6318 1.0157 +42105TIP3 OH237921 4.403 9.951 21.290 -0.5882 -0.6341 0.1123 +42105TIP3 H137922 4.491 9.917 21.279 -0.3493 0.3951 -1.4039 +42105TIP3 H237923 4.346 9.877 21.268 -0.0832 -0.7201 -0.9618 +42106TIP3 OH237924 10.745 11.098 23.224 0.1674 -0.1253 -0.2262 +42106TIP3 H137925 10.742 11.052 23.308 -1.1522 1.2429 0.5319 +42106TIP3 H237926 10.682 11.170 23.234 1.4806 1.3097 -1.6640 +42107TIP3 OH237927 5.215 9.586 21.249 0.3705 -0.1569 0.2983 +42107TIP3 H137928 5.221 9.493 21.228 -4.0944 -0.9501 1.5916 +42107TIP3 H237929 5.239 9.591 21.341 -1.8233 -0.5777 0.9495 +42108TIP3 OH237930 9.299 1.092 20.780 0.5883 0.2824 -0.1307 +42108TIP3 H137931 9.327 1.068 20.692 0.4538 -1.1188 0.1772 +42108TIP3 H237932 9.334 1.023 20.836 0.5066 1.0460 0.8955 +42109TIP3 OH237933 9.102 10.461 3.666 0.1496 0.8352 -0.1177 +42109TIP3 H137934 9.087 10.416 3.748 1.4622 -0.3225 -0.4732 +42109TIP3 H237935 9.148 10.542 3.690 -0.3533 0.9781 0.3581 +42110TIP3 OH237936 0.097 9.606 3.085 -0.1276 0.5554 -0.5130 +42110TIP3 H137937 0.003 9.620 3.070 0.0409 0.1153 -2.1601 +42110TIP3 H237938 0.128 9.565 3.004 1.3752 0.1382 0.2517 +42111TIP3 OH237939 3.337 5.967 3.643 0.7799 -0.1529 0.2557 +42111TIP3 H137940 3.315 5.891 3.589 -1.8161 -0.0408 0.9850 +42111TIP3 H237941 3.317 6.042 3.586 -0.9376 -0.0483 0.9202 +42112TIP3 OH237942 2.396 7.367 22.466 -0.0042 -0.0855 0.8789 +42112TIP3 H137943 2.457 7.363 22.392 -0.1934 -1.6934 0.7840 +42112TIP3 H237944 2.349 7.449 22.454 0.3414 -0.0752 -0.4932 +42113TIP3 OH237945 0.593 0.433 21.180 -0.4268 -0.2871 -0.2414 +42113TIP3 H137946 0.584 0.428 21.275 -1.3466 1.0329 -0.2349 +42113TIP3 H237947 0.510 0.401 21.145 0.3194 -1.8389 -0.6547 +42114TIP3 OH237948 7.932 11.470 0.102 0.0691 0.1119 0.0548 +42114TIP3 H137949 7.865 11.403 0.114 0.9355 -0.8766 -0.4379 +42114TIP3 H237950 7.917 11.504 0.014 1.0468 -1.1172 -0.6240 +42115TIP3 OH237951 0.281 0.547 20.189 -0.3043 -0.4504 0.0329 +42115TIP3 H137952 0.285 0.601 20.267 1.1471 1.5574 -1.3150 +42115TIP3 H237953 0.204 0.579 20.141 -1.5324 -2.0664 0.8511 +42116TIP3 OH237954 3.976 5.806 1.033 1.2934 -0.0536 -0.1869 +42116TIP3 H137955 3.888 5.841 1.021 1.9102 1.1112 -1.5477 +42116TIP3 H237956 3.975 5.721 0.989 0.6781 -0.3569 0.3956 +42117TIP3 OH237957 3.836 8.525 3.007 -0.4216 0.2913 -0.4264 +42117TIP3 H137958 3.828 8.619 3.024 -0.3615 0.2045 0.0814 +42117TIP3 H237959 3.922 8.516 2.966 0.8309 0.1116 2.0978 +42118TIP3 OH237960 2.924 3.671 2.706 0.0676 -0.1595 0.5723 +42118TIP3 H137961 2.997 3.665 2.646 0.0591 -1.9950 0.6885 +42118TIP3 H237962 2.852 3.707 2.654 1.1073 2.0821 0.5699 +42119TIP3 OH237963 3.277 5.759 1.816 0.2388 -0.0221 -0.6152 +42119TIP3 H137964 3.353 5.748 1.873 0.6292 -0.9243 -1.2838 +42119TIP3 H237965 3.311 5.801 1.737 0.4121 -1.8695 -1.5900 +42120TIP3 OH237966 10.288 3.204 2.115 0.0993 -0.3050 0.3701 +42120TIP3 H137967 10.232 3.130 2.135 0.3142 -0.4389 0.4806 +42120TIP3 H237968 10.291 3.208 2.020 1.9118 -1.8420 0.3058 +42121TIP3 OH237969 11.161 1.983 19.931 0.2646 0.4114 -0.8489 +42121TIP3 H137970 11.189 1.940 19.850 1.4118 0.5043 -0.5159 +42121TIP3 H237971 11.154 2.076 19.907 2.9427 0.8242 -0.3020 +42122TIP3 OH237972 9.113 2.694 0.337 -0.5347 0.8988 0.2946 +42122TIP3 H137973 9.119 2.760 0.268 -2.9365 -0.6237 -1.5590 +42122TIP3 H237974 9.121 2.611 0.292 -0.7251 -0.1506 2.0912 +42123TIP3 OH237975 4.137 5.376 2.454 0.2098 0.0686 -0.2173 +42123TIP3 H137976 4.132 5.286 2.485 0.4266 -0.4313 -1.5705 +42123TIP3 H237977 4.110 5.429 2.529 -1.2655 -1.1953 0.1988 +42124TIP3 OH237978 0.825 10.558 0.486 -0.5937 0.3265 0.2134 +42124TIP3 H137979 0.884 10.632 0.472 1.5201 -1.4727 -0.8674 +42124TIP3 H237980 0.739 10.591 0.458 -0.1149 2.8957 1.4860 +42125TIP3 OH237981 1.038 0.113 3.314 -0.0341 -0.0265 -0.3334 +42125TIP3 H137982 1.114 0.160 3.281 -0.7195 0.4193 -1.3000 +42125TIP3 H237983 1.038 0.130 3.409 0.2599 1.1551 -0.5324 +42126TIP3 OH237984 9.955 5.479 21.080 0.1360 -0.2597 -0.3594 +42126TIP3 H137985 10.029 5.440 21.127 -0.5779 -0.3256 0.7361 +42126TIP3 H237986 9.906 5.526 21.146 -0.0167 1.0256 -1.3479 +42127TIP3 OH237987 10.875 8.113 23.378 -0.2115 -0.1344 0.0298 +42127TIP3 H137988 10.894 8.125 23.285 -1.9368 3.2697 -0.0130 +42127TIP3 H237989 10.898 8.197 23.418 0.4915 -1.5092 2.7327 +42128TIP3 OH237990 4.807 4.468 3.971 0.4586 -0.1222 -0.1413 +42128TIP3 H137991 4.747 4.512 3.911 0.5338 -1.1728 -1.0069 +42128TIP3 H237992 4.813 4.378 3.938 2.3425 -0.1002 0.0607 +42129TIP3 OH237993 9.859 11.516 2.088 -0.0776 -0.4127 -0.0814 +42129TIP3 H137994 9.829 11.578 2.155 1.1656 1.6914 -1.3440 +42129TIP3 H237995 9.781 11.496 2.037 -0.2979 1.2736 -0.4766 +42130TIP3 OH237996 7.734 9.598 1.221 -0.1327 -0.0640 0.4999 +42130TIP3 H137997 7.764 9.578 1.309 0.2636 -0.4159 0.2871 +42130TIP3 H237998 7.691 9.683 1.229 0.8655 0.4226 0.8227 +42131TIP3 OH237999 10.710 7.689 23.197 0.0678 -0.4278 0.0208 +42131TIP3 H138000 10.697 7.599 23.169 -2.0817 0.2525 -1.4237 +42131TIP3 H238001 10.681 7.691 23.288 -1.4541 -0.8859 -0.4329 +42132TIP3 OH238002 4.299 0.282 0.153 -0.0754 -0.1533 0.2394 +42132TIP3 H138003 4.276 0.366 0.193 2.4184 0.2191 1.0675 +42132TIP3 H238004 4.294 0.219 0.225 0.2911 -0.2737 0.1620 +42133TIP3 OH238005 8.524 0.147 20.873 0.5628 0.3106 0.1032 +42133TIP3 H138006 8.616 0.162 20.894 0.5989 0.6613 -0.2928 +42133TIP3 H238007 8.515 0.052 20.871 0.8781 0.2762 0.3035 +42134TIP3 OH238008 4.062 1.965 2.085 -0.7918 -0.3224 -0.0519 +42134TIP3 H138009 3.990 1.979 2.023 -1.7026 -1.5271 0.6810 +42134TIP3 H238010 4.118 1.900 2.042 -0.9624 -0.5145 0.0125 +42135TIP3 OH238011 4.868 2.791 1.692 0.1411 0.0413 -0.3451 +42135TIP3 H138012 4.827 2.736 1.625 2.1800 -2.0290 -0.0354 +42135TIP3 H238013 4.941 2.833 1.647 1.4673 -1.2879 0.4521 +42136TIP3 OH238014 10.839 11.381 20.499 0.0252 0.4142 -0.3333 +42136TIP3 H138015 10.799 11.447 20.443 -1.1001 1.5669 1.7001 +42136TIP3 H238016 10.917 11.425 20.535 1.1301 -0.5492 -1.4402 +42137TIP3 OH238017 5.115 3.913 2.552 0.0649 -0.0869 -0.1682 +42137TIP3 H138018 5.202 3.873 2.550 0.3592 0.4574 0.9820 +42137TIP3 H238019 5.055 3.840 2.537 0.6336 -0.8037 0.9647 +42138TIP3 OH238020 6.951 1.405 4.102 -0.0009 0.5459 -0.7634 +42138TIP3 H138021 6.962 1.358 4.020 -1.6146 -1.3716 0.0449 +42138TIP3 H238022 6.992 1.349 4.168 -1.6548 0.3761 0.1817 +42139TIP3 OH238023 3.700 3.605 2.903 -0.2995 -0.0798 0.0018 +42139TIP3 H138024 3.673 3.598 2.812 -0.3852 -1.2160 0.1083 +42139TIP3 H238025 3.678 3.521 2.942 0.6276 0.0374 0.8345 +42140TIP3 OH238026 8.434 3.905 4.255 0.2184 -0.1274 0.2231 +42140TIP3 H138027 8.496 3.853 4.307 1.6889 1.2681 -0.0847 +42140TIP3 H238028 8.386 3.957 4.320 -0.2944 -0.8172 0.4146 +42141TIP3 OH238029 2.032 10.358 1.093 -0.3662 0.1312 0.0261 +42141TIP3 H138030 2.049 10.312 1.011 -1.3102 -0.5839 0.2247 +42141TIP3 H238031 1.938 10.349 1.108 0.0496 -1.4379 2.1721 +42142TIP3 OH238032 9.945 2.703 23.475 -0.5294 0.1708 0.3877 +42142TIP3 H138033 9.875 2.647 23.508 0.6274 -1.3048 0.4112 +42142TIP3 H238034 10.026 2.661 23.504 0.5635 -0.7751 -3.4411 +42143TIP3 OH238035 10.384 1.071 23.545 0.1813 -0.6619 0.8128 +42143TIP3 H138036 10.458 1.097 23.490 -0.4993 -1.1442 -0.3498 +42143TIP3 H238037 10.424 1.056 23.631 1.5567 -1.4907 0.0737 +42144TIP3 OH238038 11.678 2.830 21.896 -0.0906 0.1097 -0.5074 +42144TIP3 H138039 11.719 2.908 21.933 -1.4549 1.1943 -1.1580 +42144TIP3 H238040 11.588 2.832 21.930 -0.4411 -0.6212 -1.3456 +42145TIP3 OH238041 2.992 7.060 19.097 0.7462 0.0327 0.0869 +42145TIP3 H138042 2.908 7.018 19.117 0.9222 0.0414 0.8651 +42145TIP3 H238043 2.968 7.147 19.066 0.5050 0.6205 1.8001 +42146TIP3 OH238044 7.156 9.477 4.063 0.3749 -0.5759 0.3477 +42146TIP3 H138045 7.240 9.435 4.078 1.3090 0.5451 -1.4349 +42146TIP3 H238046 7.178 9.561 4.022 -1.5967 -0.1647 0.0315 +42147TIP3 OH238047 2.813 7.359 21.979 -0.2224 -0.2958 0.2656 +42147TIP3 H138048 2.871 7.285 21.964 -1.5024 -1.6426 1.5122 +42147TIP3 H238049 2.827 7.382 22.071 -0.4006 0.4953 0.1019 +42148TIP3 OH238050 6.144 8.813 2.101 -0.0508 -0.0765 -0.5096 +42148TIP3 H138051 6.202 8.858 2.039 1.3529 -3.0908 -1.6273 +42148TIP3 H238052 6.086 8.761 2.045 -3.3382 2.1076 0.6338 +42149TIP3 OH238053 7.207 2.718 2.025 0.0791 0.1743 0.1833 +42149TIP3 H138054 7.290 2.765 2.038 0.0841 0.6968 -1.5044 +42149TIP3 H238055 7.214 2.681 1.937 -0.8944 -1.0462 0.5937 +42150TIP3 OH238056 7.628 4.997 21.600 0.4103 0.8809 0.2705 +42150TIP3 H138057 7.653 4.965 21.513 0.5585 -1.0028 0.9504 +42150TIP3 H238058 7.703 5.046 21.630 0.2279 1.8454 -0.7882 +42151TIP3 OH238059 11.235 5.321 22.034 -0.2022 0.3517 0.4762 +42151TIP3 H138060 11.188 5.250 22.078 -0.7977 0.0030 -0.6631 +42151TIP3 H238061 11.201 5.400 22.075 1.1931 -0.0133 2.4523 +42152TIP3 OH238062 1.536 0.649 3.392 -0.1392 0.1676 -0.6298 +42152TIP3 H138063 1.546 0.734 3.434 -1.5043 0.1820 -0.2959 +42152TIP3 H238064 1.522 0.587 3.464 0.1741 -0.2367 -0.9092 +42153TIP3 OH238065 9.016 7.485 21.961 0.4423 0.5128 0.0191 +42153TIP3 H138066 9.056 7.557 22.011 1.2223 0.9515 -1.1896 +42153TIP3 H238067 9.040 7.503 21.870 0.7225 -1.3362 -0.3090 +42154TIP3 OH238068 6.877 5.916 1.645 0.0450 -0.6771 0.4115 +42154TIP3 H138069 6.831 5.985 1.693 0.9373 0.0212 0.3034 +42154TIP3 H238070 6.821 5.839 1.653 0.9744 -1.1571 4.2533 +42155TIP3 OH238071 5.035 4.727 21.763 0.3573 0.1645 0.1730 +42155TIP3 H138072 5.016 4.782 21.687 0.6566 0.9424 0.6496 +42155TIP3 H238073 5.062 4.789 21.831 0.6892 -0.5769 0.7256 +42156TIP3 OH238074 4.322 0.436 1.610 0.0700 0.0047 0.0150 +42156TIP3 H138075 4.343 0.343 1.622 1.3519 0.3698 0.7778 +42156TIP3 H238076 4.258 0.455 1.679 -0.1307 -0.2933 -0.0889 +42157TIP3 OH238077 3.529 5.697 3.510 0.1121 0.0615 -0.3032 +42157TIP3 H138078 3.587 5.732 3.578 2.9851 -0.5283 -2.2983 +42157TIP3 H238079 3.585 5.687 3.433 -2.8261 -0.0046 -2.5990 +42158TIP3 OH238080 11.614 7.036 20.136 -0.0830 0.6673 0.0921 +42158TIP3 H138081 11.545 6.977 20.105 1.2791 -0.4141 -1.0262 +42158TIP3 H238082 11.574 7.123 20.134 -1.6072 -0.0106 0.1118 +42159TIP3 OH238083 7.910 5.626 21.795 -0.3866 -0.0407 -0.2427 +42159TIP3 H138084 7.829 5.581 21.818 0.1934 -0.0166 2.0563 +42159TIP3 H238085 7.972 5.555 21.775 -0.3112 -0.1627 0.4035 +42160TIP3 OH238086 2.047 3.386 1.408 0.0294 -0.1541 0.1512 +42160TIP3 H138087 2.101 3.413 1.334 -0.0963 -0.2586 0.0190 +42160TIP3 H238088 2.095 3.313 1.447 -0.0133 -0.2436 0.0374 +42161TIP3 OH238089 4.381 0.738 1.687 -0.3928 0.1336 0.1145 +42161TIP3 H138090 4.435 0.811 1.719 1.3942 -0.6822 -0.9154 +42161TIP3 H238091 4.395 0.738 1.593 -1.6621 -0.5739 -0.0944 +42162TIP3 OH238092 9.807 8.193 2.263 -0.3555 -0.0508 0.1086 +42162TIP3 H138093 9.829 8.227 2.350 -0.7615 0.5335 -0.0184 +42162TIP3 H238094 9.879 8.133 2.243 0.1680 0.4326 0.4939 +42163TIP3 OH238095 8.109 1.655 22.798 0.4649 0.3585 0.7436 +42163TIP3 H138096 8.144 1.621 22.715 1.8644 0.0309 1.4475 +42163TIP3 H238097 8.032 1.600 22.814 -0.8896 1.5505 -1.1774 +42164TIP3 OH238098 7.809 8.697 0.144 -0.4784 0.5319 0.3059 +42164TIP3 H138099 7.900 8.696 0.175 -0.9688 0.8016 1.8703 +42164TIP3 H238100 7.804 8.773 0.087 0.8245 -0.8045 -1.7050 +42165TIP3 OH238101 4.980 3.697 21.474 0.2381 0.5569 0.3709 +42165TIP3 H138102 4.924 3.766 21.508 -1.2026 -0.4169 0.0846 +42165TIP3 H238103 4.985 3.633 21.545 -1.8852 -0.9655 -0.7182 +42166TIP3 OH238104 1.762 6.523 22.484 -0.6291 0.5076 -0.4214 +42166TIP3 H138105 1.712 6.499 22.406 -0.3810 -0.2960 -0.3488 +42166TIP3 H238106 1.758 6.444 22.539 2.0468 -0.2103 -1.0864 +42167TIP3 OH238107 1.576 5.386 0.445 -0.7690 -0.1515 -0.5247 +42167TIP3 H138108 1.610 5.375 0.356 0.0734 1.1800 -0.3847 +42167TIP3 H238109 1.606 5.472 0.472 -1.6072 -0.2505 0.8078 +42168TIP3 OH238110 0.909 5.852 2.147 -0.2990 -0.6187 -0.4098 +42168TIP3 H138111 0.816 5.877 2.152 -0.6518 -1.9353 0.0346 +42168TIP3 H238112 0.932 5.866 2.055 -0.5094 1.0929 -0.2413 +42169TIP3 OH238113 5.047 4.297 20.197 0.3417 0.3167 0.0848 +42169TIP3 H138114 4.952 4.287 20.204 0.2043 1.5569 0.2059 +42169TIP3 H238115 5.070 4.252 20.116 -0.6710 1.8735 -1.1300 +42170TIP3 OH238116 6.402 6.432 19.780 0.4829 0.5704 -0.2266 +42170TIP3 H138117 6.429 6.498 19.843 -0.0722 -0.9658 1.7243 +42170TIP3 H238118 6.417 6.472 19.695 2.9798 2.0652 0.8145 +42171TIP3 OH238119 10.491 4.949 0.644 0.1871 -0.1532 -0.1473 +42171TIP3 H138120 10.561 4.996 0.598 -0.9461 2.4971 0.6010 +42171TIP3 H238121 10.446 4.900 0.576 -0.0616 1.8768 -1.5590 +42172TIP3 OH238122 8.641 9.613 21.696 -0.1035 -0.5152 -0.0729 +42172TIP3 H138123 8.733 9.609 21.668 0.0161 0.2403 0.1693 +42172TIP3 H238124 8.592 9.632 21.616 0.1243 0.5991 0.0360 +42173TIP3 OH238125 7.534 7.345 1.168 0.0761 -0.5355 -0.2435 +42173TIP3 H138126 7.581 7.290 1.106 -2.0511 -3.4606 0.5452 +42173TIP3 H238127 7.460 7.380 1.117 0.8371 0.8500 -0.4591 +42174TIP3 OH238128 8.818 0.870 0.758 0.8996 0.3419 0.0088 +42174TIP3 H138129 8.788 0.779 0.767 -0.0142 0.6910 0.6845 +42174TIP3 H238130 8.903 0.863 0.714 0.0808 -0.7345 -1.5205 +42175TIP3 OH238131 10.191 2.019 0.462 -0.1988 0.5269 0.2941 +42175TIP3 H138132 10.175 1.975 0.378 1.6489 -1.2778 0.8104 +42175TIP3 H238133 10.132 1.975 0.524 -0.4968 0.8497 0.2448 +42176TIP3 OH238134 3.682 6.052 20.161 -0.0924 -0.4174 0.4225 +42176TIP3 H138135 3.681 5.968 20.207 -2.3482 -0.6855 -0.0037 +42176TIP3 H238136 3.665 6.117 20.229 -0.0226 -0.4788 0.4995 +42177TIP3 OH238137 2.080 9.634 20.494 0.3174 -0.4421 0.6608 +42177TIP3 H138138 2.073 9.558 20.551 -2.4608 0.4480 1.7072 +42177TIP3 H238139 2.069 9.709 20.553 -0.0751 0.6184 -0.7091 +42178TIP3 OH238140 6.536 8.743 0.475 -0.4568 -0.0370 0.6949 +42178TIP3 H138141 6.627 8.715 0.461 -0.5168 0.0914 -0.0171 +42178TIP3 H238142 6.542 8.813 0.540 -0.0176 0.1180 0.4963 +42179TIP3 OH238143 8.732 9.735 0.563 -0.4051 -0.5293 -0.0666 +42179TIP3 H138144 8.752 9.707 0.473 1.0739 -1.6388 0.5710 +42179TIP3 H238145 8.656 9.681 0.588 -1.0024 -0.0148 -0.7216 +42180TIP3 OH238146 8.688 1.314 23.227 0.5890 -0.4948 -0.9852 +42180TIP3 H138147 8.690 1.321 23.323 -1.7792 0.4376 -0.9145 +42180TIP3 H238148 8.758 1.253 23.205 -0.1310 -2.3705 1.5132 +42181TIP3 OH238149 5.756 7.305 19.511 -0.1874 0.1532 -0.1042 +42181TIP3 H138150 5.831 7.357 19.541 0.2730 0.0323 -1.0000 +42181TIP3 H238151 5.754 7.320 19.416 -1.5396 0.4632 -0.0410 +42182TIP3 OH238152 6.261 4.146 22.266 -0.2376 -0.1666 -0.5476 +42182TIP3 H138153 6.205 4.083 22.312 0.2210 0.6619 1.2112 +42182TIP3 H238154 6.238 4.231 22.304 3.3160 0.0464 1.5520 +42183TIP3 OH238155 9.617 8.775 3.333 0.7934 0.1188 -0.3512 +42183TIP3 H138156 9.631 8.733 3.418 -0.4857 -1.5535 -0.9033 +42183TIP3 H238157 9.572 8.709 3.281 3.4978 0.2596 -3.1148 +42184TIP3 OH238158 2.286 10.990 1.908 0.5316 0.1851 -0.4115 +42184TIP3 H138159 2.236 10.954 1.834 0.0007 1.1986 -0.5663 +42184TIP3 H238160 2.357 10.927 1.922 0.7670 0.0729 -1.9273 +42185TIP3 OH238161 6.275 5.698 21.573 0.2258 -0.4525 0.9295 +42185TIP3 H138162 6.361 5.739 21.580 0.6151 -0.5963 -1.8293 +42185TIP3 H238163 6.213 5.768 21.595 0.9712 0.8886 -0.9126 +42186TIP3 OH238164 8.325 8.353 2.051 -0.0736 -0.5061 -0.6648 +42186TIP3 H138165 8.398 8.372 1.992 0.4321 0.6521 0.2917 +42186TIP3 H238166 8.367 8.337 2.136 -0.9309 0.2450 -0.0816 +42187TIP3 OH238167 4.556 8.907 1.438 -0.1749 0.2815 -0.2560 +42187TIP3 H138168 4.553 8.943 1.527 -1.1719 -0.5052 0.0460 +42187TIP3 H238169 4.508 8.971 1.385 -1.3892 -0.2517 0.1645 +42188TIP3 OH238170 0.968 0.535 1.217 0.0785 -0.4776 0.0349 +42188TIP3 H138171 0.894 0.523 1.277 0.1681 -0.8717 0.0695 +42188TIP3 H238172 0.965 0.627 1.193 0.0064 -0.3279 0.6023 +42189TIP3 OH238173 7.331 10.592 0.415 0.1266 -0.2048 -0.0519 +42189TIP3 H138174 7.273 10.639 0.474 0.0865 1.0610 -1.0519 +42189TIP3 H238175 7.416 10.636 0.426 -0.2097 1.0594 -1.9477 +42190TIP3 OH238176 5.421 9.960 0.688 -0.0751 -0.2109 -0.0594 +42190TIP3 H138177 5.476 9.952 0.610 1.0036 0.0948 0.6453 +42190TIP3 H238178 5.461 9.900 0.752 -0.0102 0.6885 0.7671 +42191TIP3 OH238179 2.165 4.339 19.797 -0.0947 -0.5466 -0.2748 +42191TIP3 H138180 2.194 4.336 19.888 -0.5817 -1.0522 -0.1339 +42191TIP3 H238181 2.073 4.313 19.800 -0.2672 -0.0166 -0.8439 +42192TIP3 OH238182 7.258 6.764 1.853 0.6006 0.2014 0.0478 +42192TIP3 H138183 7.227 6.854 1.855 -0.3272 -0.0111 -1.9656 +42192TIP3 H238184 7.352 6.771 1.840 0.4341 0.9106 -0.8724 +42193TIP3 OH238185 1.775 1.713 0.969 -0.9587 0.5613 0.1593 +42193TIP3 H138186 1.834 1.638 0.973 0.2383 1.5159 1.7936 +42193TIP3 H238187 1.808 1.766 0.897 -1.3736 -0.1273 -0.5427 +42194TIP3 OH238188 1.283 4.275 1.072 -0.1469 -0.2609 -0.0581 +42194TIP3 H138189 1.266 4.312 1.159 -0.8243 0.8351 -0.6350 +42194TIP3 H238190 1.205 4.224 1.051 -1.0675 1.4642 -1.0131 +42195TIP3 OH238191 9.239 2.046 21.549 -0.3960 -0.2139 0.4375 +42195TIP3 H138192 9.259 1.997 21.469 1.9106 -1.3907 1.6312 +42195TIP3 H238193 9.277 2.133 21.534 1.9337 -1.0704 0.9620 +42196TIP3 OH238194 10.702 0.593 1.993 0.4606 -0.0637 0.0645 +42196TIP3 H138195 10.692 0.637 1.908 2.0550 0.2370 -0.0128 +42196TIP3 H238196 10.794 0.610 2.017 0.2482 -0.8117 1.4763 +42197TIP3 OH238197 1.464 2.840 21.777 -0.2512 -0.3794 -0.3315 +42197TIP3 H138198 1.372 2.845 21.803 0.0716 1.4977 0.5448 +42197TIP3 H238199 1.479 2.919 21.725 1.1837 0.0357 0.6435 +42198TIP3 OH238200 7.807 1.207 22.368 0.3507 -0.4833 -0.2040 +42198TIP3 H138201 7.803 1.132 22.427 1.7250 -0.1400 0.3693 +42198TIP3 H238202 7.798 1.169 22.281 -1.0939 -1.0650 0.1644 +42199TIP3 OH238203 2.481 1.846 0.423 -0.1764 0.5216 0.4777 +42199TIP3 H138204 2.556 1.796 0.390 -0.2886 1.4257 -1.2512 +42199TIP3 H238205 2.421 1.779 0.456 0.2048 -0.4209 -0.6599 +42200TIP3 OH238206 10.061 10.353 1.470 -0.4688 -0.3956 -0.1588 +42200TIP3 H138207 10.153 10.377 1.474 -0.4388 -0.5243 -0.0955 +42200TIP3 H238208 10.059 10.259 1.487 -0.7071 -0.1874 1.1125 +42201TIP3 OH238209 9.973 9.422 0.973 -0.4715 -0.1965 0.2435 +42201TIP3 H138210 9.991 9.342 1.022 -1.1167 -0.5482 -0.0828 +42201TIP3 H238211 9.887 9.408 0.934 -1.1685 1.1670 1.2035 +42202TIP3 OH238212 10.802 0.839 21.627 0.1289 0.1816 -0.4541 +42202TIP3 H138213 10.813 0.846 21.722 -0.9111 -0.2172 -0.2895 +42202TIP3 H238214 10.883 0.799 21.597 -0.4895 -1.9876 0.5806 +42203TIP3 OH238215 8.265 1.840 1.051 0.0841 -0.2221 -0.3144 +42203TIP3 H138216 8.182 1.838 1.099 -0.0429 0.2179 -0.5101 +42203TIP3 H238217 8.298 1.751 1.057 -0.1370 -0.2736 0.2326 +42204TIP3 OH238218 7.456 0.132 23.056 0.2837 0.4494 0.0474 +42204TIP3 H138219 7.423 0.153 22.969 -1.2207 -1.0430 0.2009 +42204TIP3 H238220 7.541 0.091 23.042 -0.7220 -1.4019 -0.8839 +42205TIP3 OH238221 6.304 3.779 2.594 0.2128 -0.4556 -0.3985 +42205TIP3 H138222 6.326 3.872 2.594 -0.2758 -0.3399 -0.1627 +42205TIP3 H238223 6.389 3.734 2.595 0.4969 -0.0273 -2.2341 +42206TIP3 OH238224 6.061 4.370 4.295 -0.1747 -0.0360 0.5471 +42206TIP3 H138225 6.071 4.293 4.351 0.9910 1.3399 2.3411 +42206TIP3 H238226 5.972 4.362 4.260 -0.6129 -1.4453 1.8424 +42207TIP3 OH238227 6.431 6.082 21.173 -0.0180 0.1230 -0.1040 +42207TIP3 H138228 6.497 6.035 21.121 -0.7179 -3.1973 1.6861 +42207TIP3 H238229 6.350 6.072 21.122 0.2118 1.2731 -0.7128 +42208TIP3 OH238230 8.898 9.332 2.164 0.1989 -0.1721 0.0605 +42208TIP3 H138231 8.980 9.289 2.138 -0.0978 -0.6845 -0.0271 +42208TIP3 H238232 8.901 9.417 2.119 -0.0693 -0.8343 -1.2735 +42209TIP3 OH238233 7.891 1.537 2.368 0.4756 -0.7405 -0.3831 +42209TIP3 H138234 7.867 1.513 2.278 1.6346 1.9761 -1.5439 +42209TIP3 H238235 7.810 1.571 2.406 0.3262 -0.4063 -0.9833 +42210TIP3 OH238236 1.215 4.012 0.795 -0.1488 0.0862 -0.0264 +42210TIP3 H138237 1.159 4.060 0.734 1.4241 2.0454 -0.0462 +42210TIP3 H238238 1.285 3.977 0.740 -0.6491 -1.2908 0.1717 +42211TIP3 OH238239 9.801 7.259 21.588 -0.0850 -0.0128 0.2777 +42211TIP3 H138240 9.798 7.248 21.493 2.0501 -1.7035 0.3305 +42211TIP3 H238241 9.876 7.316 21.603 0.2372 -0.6018 0.9803 +42212TIP3 OH238242 1.194 2.461 3.671 0.5683 0.1245 0.1785 +42212TIP3 H138243 1.192 2.377 3.716 0.7870 -0.0460 -0.1276 +42212TIP3 H238244 1.189 2.439 3.578 2.6660 0.3069 -0.0388 +42213TIP3 OH238245 6.169 4.738 20.903 0.4441 -0.1256 0.3508 +42213TIP3 H138246 6.203 4.741 20.814 -1.4350 0.4821 -0.3931 +42213TIP3 H238247 6.172 4.645 20.926 1.9885 -0.1699 0.1217 +42214TIP3 OH238248 2.403 4.054 19.627 -0.2352 0.1300 -0.1103 +42214TIP3 H138249 2.435 4.012 19.547 -0.1488 2.0441 -1.1473 +42214TIP3 H238250 2.479 4.103 19.659 -0.6428 0.4086 0.4308 +42215TIP3 OH238251 1.133 6.301 1.561 0.0675 0.2050 0.5155 +42215TIP3 H138252 1.084 6.229 1.601 -0.6414 0.5866 0.3483 +42215TIP3 H238253 1.224 6.285 1.587 -0.2345 -0.1244 1.4089 +42216TIP3 OH238254 11.268 7.885 23.259 0.2444 -0.0859 0.0168 +42216TIP3 H138255 11.305 7.965 23.221 -1.2354 0.7381 0.2454 +42216TIP3 H238256 11.340 7.848 23.311 0.3687 2.2619 1.6778 +42217TIP3 OH238257 6.507 7.770 2.319 -0.0257 -0.2216 0.0091 +42217TIP3 H138258 6.429 7.723 2.350 0.0924 -0.3724 0.0780 +42217TIP3 H238259 6.505 7.853 2.367 0.3233 -0.5817 0.6636 +42218TIP3 OH238260 8.793 5.375 1.333 -0.1906 -0.1228 0.7422 +42218TIP3 H138261 8.768 5.457 1.291 -1.3316 -0.5257 0.6138 +42218TIP3 H238262 8.874 5.349 1.289 -1.5756 -0.7659 -1.5596 +42219TIP3 OH238263 6.231 1.075 22.016 0.0431 0.2366 -0.1901 +42219TIP3 H138264 6.283 1.150 21.988 0.1798 0.2070 -0.0134 +42219TIP3 H238265 6.170 1.110 22.080 0.1986 0.1701 -0.0062 +42220TIP3 OH238266 9.050 2.640 21.633 0.5670 -0.4967 0.0452 +42220TIP3 H138267 9.133 2.652 21.678 0.2024 -0.9101 0.8371 +42220TIP3 H238268 8.987 2.691 21.684 0.3169 -0.2268 -0.5204 +42221TIP3 OH238269 3.364 9.790 1.329 -0.3186 0.2085 0.5001 +42221TIP3 H138270 3.448 9.798 1.373 -1.1031 -0.0622 2.1408 +42221TIP3 H238271 3.373 9.840 1.248 1.0530 1.0926 1.1794 +42222TIP3 OH238272 8.019 10.651 21.870 0.5192 0.2416 0.0927 +42222TIP3 H138273 8.033 10.690 21.956 1.5952 0.4847 -0.1838 +42222TIP3 H238274 7.924 10.648 21.860 0.3848 0.3100 1.2415 +42223TIP3 OH238275 4.534 1.389 0.029 -0.0662 0.2349 -0.2349 +42223TIP3 H138276 4.615 1.341 0.014 -0.2204 -0.2294 0.3782 +42223TIP3 H238277 4.557 1.456 0.093 0.2166 1.1940 -1.2943 +42224TIP3 OH238278 0.232 9.824 2.366 -0.0908 0.0597 -0.0751 +42224TIP3 H138279 0.170 9.894 2.347 0.2048 0.1840 -0.6015 +42224TIP3 H238280 0.301 9.834 2.300 -0.4648 -1.2422 -0.6982 +42225TIP3 OH238281 9.864 4.986 21.565 -0.6838 -0.4346 -0.5931 +42225TIP3 H138282 9.826 4.903 21.593 -1.6515 -0.1275 -0.9770 +42225TIP3 H238283 9.790 5.038 21.533 -0.0624 0.4811 -0.6049 +42226TIP3 OH238284 5.094 7.939 2.012 0.0466 -0.0586 0.2078 +42226TIP3 H138285 5.005 7.973 2.007 0.7050 1.6458 -0.5927 +42226TIP3 H238286 5.106 7.917 2.105 -0.9213 0.4647 0.4707 +42227TIP3 OH238287 11.450 6.921 19.655 -0.2535 -0.5211 0.3782 +42227TIP3 H138288 11.534 6.933 19.612 -1.1010 -0.7473 -1.4386 +42227TIP3 H238289 11.448 6.828 19.677 -0.0549 -0.5318 0.3539 +42228TIP3 OH238290 3.214 3.429 21.862 0.1432 -0.5689 -0.1893 +42228TIP3 H138291 3.148 3.485 21.819 1.6197 0.4258 -1.2648 +42228TIP3 H238292 3.165 3.352 21.890 -1.4461 0.0262 -1.1698 +42229TIP3 OH238293 0.275 5.999 1.003 0.4181 0.0774 -0.1881 +42229TIP3 H138294 0.326 5.926 1.036 -0.4436 -1.0496 -1.2535 +42229TIP3 H238295 0.307 6.075 1.051 2.2322 -0.7853 0.0287 +42230TIP3 OH238296 11.227 8.503 22.557 -0.0342 -0.7364 0.0282 +42230TIP3 H138297 11.210 8.540 22.644 2.4810 2.0827 -0.5298 +42230TIP3 H238298 11.184 8.562 22.496 2.0960 0.0302 -0.8003 +42231TIP3 OH238299 0.758 1.974 1.689 -0.2314 -0.0196 0.1774 +42231TIP3 H138300 0.669 1.944 1.708 0.4947 -3.2792 -0.8569 +42231TIP3 H238301 0.749 2.030 1.612 -1.3368 -0.9103 -0.3686 +42232TIP3 OH238302 4.683 10.067 20.120 0.3753 0.4584 -0.0205 +42232TIP3 H138303 4.597 10.069 20.078 0.2866 -0.7556 0.0466 +42232TIP3 H238304 4.678 9.992 20.180 1.0980 1.0825 0.8413 +42233TIP3 OH238305 5.486 4.095 22.822 0.0934 -0.1055 0.0781 +42233TIP3 H138306 5.571 4.131 22.795 -0.2018 0.4815 -0.0753 +42233TIP3 H238307 5.485 4.007 22.785 -0.2474 0.6249 -1.7219 +42234TIP3 OH238308 8.230 3.248 2.550 0.0464 -0.4248 0.0663 +42234TIP3 H138309 8.263 3.162 2.575 -1.5733 -0.9263 0.6503 +42234TIP3 H238310 8.138 3.233 2.529 0.8819 0.0466 -5.6651 +42235TIP3 OH238311 8.842 5.858 20.268 -0.3965 0.4097 -0.0960 +42235TIP3 H138312 8.839 5.953 20.280 0.1287 0.3180 0.8557 +42235TIP3 H238313 8.819 5.844 20.176 -0.2830 1.4727 -0.2927 +42236TIP3 OH238314 8.986 10.016 19.538 0.1237 0.2663 0.0471 +42236TIP3 H138315 9.046 10.062 19.479 -0.8286 0.4243 -0.8188 +42236TIP3 H238316 9.044 9.969 19.599 1.1242 0.0284 -1.0497 +42237TIP3 OH238317 5.027 5.815 22.382 0.1398 0.4829 -0.3886 +42237TIP3 H138318 4.938 5.848 22.368 -0.7069 -1.4961 0.0379 +42237TIP3 H238319 5.021 5.762 22.461 1.7161 0.3711 -0.3231 +42238TIP3 OH238320 1.358 7.397 1.964 -0.2619 0.3181 -0.4865 +42238TIP3 H138321 1.329 7.434 2.047 0.5681 0.0883 -0.0865 +42238TIP3 H238322 1.391 7.472 1.915 0.1462 0.3211 -0.2164 +42239TIP3 OH238323 1.805 6.397 2.293 -0.2556 0.7235 -0.0193 +42239TIP3 H138324 1.807 6.413 2.387 -1.9686 0.1705 0.1485 +42239TIP3 H238325 1.896 6.377 2.270 0.2405 1.1595 1.4470 +42240TIP3 OH238326 3.224 10.366 23.188 0.2762 -0.1862 0.2714 +42240TIP3 H138327 3.198 10.348 23.098 -0.9667 2.1825 0.0798 +42240TIP3 H238328 3.319 10.368 23.186 0.2684 -0.5144 -0.9107 +42241TIP3 OH238329 0.395 9.358 22.337 0.4572 0.0543 -0.2010 +42241TIP3 H138330 0.445 9.324 22.263 1.2870 1.4785 -0.3346 +42241TIP3 H238331 0.304 9.356 22.308 0.2444 -3.3447 0.3452 +42242TIP3 OH238332 6.992 7.728 22.899 0.0388 0.1598 0.0942 +42242TIP3 H138333 7.076 7.724 22.945 0.4341 -1.1181 -0.6940 +42242TIP3 H238334 7.015 7.738 22.807 -0.7361 2.0828 0.0704 +42243TIP3 OH238335 2.864 8.276 19.395 -0.1909 0.3223 0.6378 +42243TIP3 H138336 2.830 8.261 19.307 1.6494 1.1669 -0.2488 +42243TIP3 H238337 2.959 8.269 19.386 0.0121 -0.4957 2.7495 +42244TIP3 OH238338 5.631 7.592 4.190 0.0196 -0.2855 0.4641 +42244TIP3 H138339 5.607 7.500 4.197 -1.8364 -0.0078 -1.2509 +42244TIP3 H238340 5.661 7.603 4.099 0.3785 0.7810 0.6859 +42245TIP3 OH238341 0.763 8.531 22.161 0.5446 -0.4830 0.2455 +42245TIP3 H138342 0.779 8.625 22.172 1.2457 -0.7003 1.2790 +42245TIP3 H238343 0.838 8.499 22.112 0.4619 -0.5650 0.1711 +42246TIP3 OH238344 9.733 3.464 21.354 -0.1782 0.0833 -0.2871 +42246TIP3 H138345 9.782 3.508 21.424 1.0444 -0.4268 -0.7850 +42246TIP3 H238346 9.645 3.501 21.359 -0.0752 0.1570 1.4204 +42247TIP3 OH238347 5.954 4.560 3.489 -0.1828 0.0881 -0.1461 +42247TIP3 H138348 6.008 4.486 3.464 0.8714 0.8903 -0.3088 +42247TIP3 H238349 5.944 4.552 3.584 0.5180 0.1143 -0.0638 +42248TIP3 OH238350 2.648 4.489 20.177 -0.5458 -0.1448 -0.2265 +42248TIP3 H138351 2.707 4.480 20.102 1.1963 0.4498 1.0068 +42248TIP3 H238352 2.650 4.404 20.219 -1.0592 -0.3060 -0.5298 +42249TIP3 OH238353 7.391 0.258 3.688 0.1612 -0.3854 0.0534 +42249TIP3 H138354 7.313 0.298 3.726 -0.1171 -0.1607 -0.7318 +42249TIP3 H238355 7.366 0.236 3.599 0.6728 -1.2811 0.1199 +42250TIP3 OH238356 5.602 10.605 19.195 0.5021 -0.1918 0.0193 +42250TIP3 H138357 5.648 10.542 19.140 0.7976 -0.9095 1.0408 +42250TIP3 H238358 5.549 10.551 19.254 -0.5453 0.5822 -0.1857 +42251TIP3 OH238359 8.682 7.097 20.331 0.2942 0.2658 0.0485 +42251TIP3 H138360 8.687 7.041 20.407 1.7234 -0.0331 -0.2303 +42251TIP3 H238361 8.590 7.094 20.303 -0.1887 0.2052 1.5956 +42252TIP3 OH238362 3.461 4.127 2.031 0.2520 0.1856 -0.4615 +42252TIP3 H138363 3.424 4.212 2.006 -0.0450 -0.1202 -1.0758 +42252TIP3 H238364 3.526 4.148 2.098 1.4156 1.0757 -1.8062 +42253TIP3 OH238365 2.556 4.723 22.867 -0.2691 0.0017 0.1392 +42253TIP3 H138366 2.501 4.658 22.823 -2.5209 0.9070 1.4145 +42253TIP3 H238367 2.555 4.798 22.808 0.3892 -0.3093 -0.2688 +42254TIP3 OH238368 0.340 5.236 23.123 0.3259 -1.0744 0.3777 +42254TIP3 H138369 0.360 5.172 23.191 0.2904 -2.5003 -0.8843 +42254TIP3 H238370 0.360 5.320 23.162 0.9950 -1.8973 1.8927 +42255TIP3 OH238371 0.230 0.372 0.469 0.0445 0.3202 -0.5788 +42255TIP3 H138372 0.195 0.359 0.381 -0.7648 1.3835 -0.4382 +42255TIP3 H238373 0.205 0.462 0.492 1.5957 0.6116 0.1233 +42256TIP3 OH238374 7.947 0.061 2.657 -0.2435 -0.1405 0.4820 +42256TIP3 H138375 7.899 0.140 2.631 0.4759 0.3436 0.5960 +42256TIP3 H238376 8.019 0.094 2.711 1.2539 -0.6809 -1.1061 +42257TIP3 OH238377 8.476 6.126 22.409 -0.5722 0.3821 -0.0292 +42257TIP3 H138378 8.454 6.181 22.484 1.1092 0.8381 0.1620 +42257TIP3 H238379 8.551 6.169 22.369 0.0789 -1.1631 -0.5382 +42258TIP3 OH238380 3.226 10.792 2.836 -0.1779 0.3513 -0.5366 +42258TIP3 H138381 3.261 10.720 2.783 -2.0094 -0.1439 -1.1618 +42258TIP3 H238382 3.131 10.775 2.839 -0.2206 0.5743 2.5903 +42259TIP3 OH238383 2.260 9.556 0.050 0.0908 -0.0145 0.5936 +42259TIP3 H138384 2.219 9.580 -0.033 -0.0166 -0.7667 0.4160 +42259TIP3 H238385 2.221 9.614 0.114 -0.3814 0.0701 0.2330 +42260TIP3 OH238386 0.242 5.950 18.919 0.1309 0.2116 0.0120 +42260TIP3 H138387 0.148 5.948 18.903 -0.0784 0.1697 1.1496 +42260TIP3 H238388 0.265 6.043 18.916 0.0456 0.2272 -0.1986 +42261TIP3 OH238389 1.894 1.619 21.868 0.1743 -0.0217 0.1253 +42261TIP3 H138390 1.915 1.527 21.850 -1.6514 -0.4029 -0.2128 +42261TIP3 H238391 1.966 1.649 21.924 2.1955 -0.8930 -1.8274 +42262TIP3 OH238392 3.863 11.076 1.949 -0.3492 0.4329 0.5115 +42262TIP3 H138393 3.841 10.983 1.947 -1.2678 0.6483 0.3214 +42262TIP3 H238394 3.779 11.121 1.942 0.0293 1.2811 1.1830 +42263TIP3 OH238395 10.246 2.053 0.799 -0.2933 -0.1404 0.1704 +42263TIP3 H138396 10.248 1.977 0.740 -2.8462 0.9766 -1.5549 +42263TIP3 H238397 10.305 2.116 0.758 -2.2883 0.7471 -1.5168 +42264TIP3 OH238398 1.087 4.739 2.874 -0.2032 0.0762 -0.0893 +42264TIP3 H138399 1.106 4.824 2.914 0.2091 -0.3123 0.5630 +42264TIP3 H238400 1.038 4.691 2.941 0.7062 -0.6768 0.0633 +42265TIP3 OH238401 10.672 3.791 3.224 0.2812 0.4340 -0.2188 +42265TIP3 H138402 10.619 3.786 3.303 -0.0641 0.1659 -0.4622 +42265TIP3 H238403 10.611 3.818 3.156 0.6606 1.0639 -0.3194 +42266TIP3 OH238404 7.920 8.429 2.470 -0.5792 0.0269 0.1794 +42266TIP3 H138405 7.924 8.341 2.435 -0.3294 0.5181 -1.0850 +42266TIP3 H238406 7.901 8.418 2.563 0.4556 -1.3807 0.2402 +42267TIP3 OH238407 4.543 9.015 1.711 0.6363 -0.1700 -0.4503 +42267TIP3 H138408 4.610 9.056 1.766 -0.6276 0.7281 0.4877 +42267TIP3 H238409 4.525 8.931 1.754 -2.0357 1.4820 2.1021 +42268TIP3 OH238410 8.895 3.946 0.908 -0.2305 0.4870 -0.5867 +42268TIP3 H138411 8.809 3.915 0.935 -0.1640 0.1259 -0.7816 +42268TIP3 H238412 8.946 3.866 0.893 1.3595 0.5509 3.2519 +42269TIP3 OH238413 0.468 2.377 15.061 0.3457 0.4515 -0.2951 +42269TIP3 H138414 0.458 2.282 15.058 0.0272 0.5016 -1.0467 +42269TIP3 H238415 0.555 2.392 15.025 -0.2122 0.5339 -1.6422 +42270TIP3 OH238416 8.313 8.194 3.235 -0.0856 0.0610 0.0732 +42270TIP3 H138417 8.230 8.232 3.204 -0.5332 -1.3886 -0.5918 +42270TIP3 H238418 8.374 8.208 3.163 -0.0743 0.1120 0.0926 +42271TIP3 OH238419 2.577 1.559 3.320 -0.6028 0.0873 -0.3206 +42271TIP3 H138420 2.532 1.634 3.359 0.8225 0.8770 -0.1263 +42271TIP3 H238421 2.641 1.532 3.386 -1.1929 -1.4247 -0.3187 +42272TIP3 OH238422 3.288 1.724 0.649 0.0704 -0.3161 0.5481 +42272TIP3 H138423 3.372 1.690 0.679 -0.3233 -0.5153 1.4787 +42272TIP3 H238424 3.283 1.812 0.685 -1.0230 -1.0599 2.3587 +42273TIP3 OH238425 4.205 7.470 20.506 0.2559 -0.7572 0.5711 +42273TIP3 H138426 4.275 7.408 20.526 0.7552 0.2912 2.2801 +42273TIP3 H238427 4.174 7.499 20.592 -1.9127 -0.7612 -0.1417 +42274TIP3 OH238428 6.363 7.076 22.672 0.2219 -0.6932 -0.0627 +42274TIP3 H138429 6.302 7.137 22.631 1.2973 -0.0742 -0.7746 +42274TIP3 H238430 6.336 7.074 22.764 -0.8434 -0.4226 -0.3536 +42275TIP3 OH238431 11.416 11.616 21.531 0.3768 0.0957 -0.2095 +42275TIP3 H138432 11.400 11.629 21.437 -0.1855 1.4383 0.0583 +42275TIP3 H238433 11.419 11.704 21.568 -0.6999 -0.4447 1.2530 +42276TIP3 OH238434 6.211 5.678 20.833 0.4200 -0.4839 -0.0944 +42276TIP3 H138435 6.204 5.769 20.803 2.2364 -0.4508 -0.4853 +42276TIP3 H238436 6.216 5.685 20.928 -2.2256 -0.3955 0.1123 +42277TIP3 OH238437 4.625 4.358 4.434 0.0093 0.4639 0.5525 +42277TIP3 H138438 4.689 4.391 4.498 2.1036 0.3121 -1.3617 +42277TIP3 H238439 4.677 4.329 4.360 -2.3099 0.3282 -1.1441 +42278TIP3 OH238440 9.394 11.515 2.467 0.1039 0.0397 0.0364 +42278TIP3 H138441 9.389 11.429 2.510 -0.1954 0.3688 0.6678 +42278TIP3 H238442 9.412 11.495 2.375 -1.4603 -0.7623 -0.1281 +42279TIP3 OH238443 5.085 10.943 0.296 0.3951 -0.5304 0.8851 +42279TIP3 H138444 5.123 11.023 0.259 0.2514 -0.9739 -0.2765 +42279TIP3 H238445 5.055 10.894 0.219 -0.2797 -1.3124 1.6356 +42280TIP3 OH238446 0.389 3.772 2.713 0.3514 -0.1707 0.1333 +42280TIP3 H138447 0.432 3.841 2.661 -1.1493 -0.1727 -1.1644 +42280TIP3 H238448 0.462 3.718 2.745 1.3919 0.4720 -1.0577 +42281TIP3 OH238449 5.975 6.865 20.879 -0.2036 0.0745 0.5994 +42281TIP3 H138450 5.947 6.954 20.899 -1.3017 -0.5105 1.7875 +42281TIP3 H238451 5.895 6.812 20.882 0.2699 -0.8248 -1.0554 +42282TIP3 OH238452 8.366 6.280 1.171 0.2185 0.6632 0.3986 +42282TIP3 H138453 8.340 6.197 1.211 0.4737 0.2521 -0.2808 +42282TIP3 H238454 8.294 6.301 1.110 1.0818 -0.0798 -0.9071 +42283TIP3 OH238455 8.496 1.389 0.295 0.5485 -0.0250 -0.3524 +42283TIP3 H138456 8.518 1.297 0.311 0.0431 -0.1611 -0.4206 +42283TIP3 H238457 8.573 1.425 0.251 2.0492 0.3857 2.3857 +42284TIP3 OH238458 0.877 1.328 21.766 0.3443 -0.0005 0.2697 +42284TIP3 H138459 0.912 1.342 21.678 -0.5735 -0.1792 -0.1266 +42284TIP3 H238460 0.932 1.383 21.822 -0.4247 1.8134 -0.6902 +42285TIP3 OH238461 7.881 0.009 3.554 0.0049 0.6957 0.4725 +42285TIP3 H138462 7.950 -0.048 3.520 -0.9110 -0.1096 -0.0788 +42285TIP3 H238463 7.928 0.076 3.604 1.2865 1.0034 -1.0544 +42286TIP3 OH238464 2.815 7.771 21.036 -0.0680 -0.3883 -0.4059 +42286TIP3 H138465 2.834 7.854 21.079 -0.6750 -0.4973 0.0730 +42286TIP3 H238466 2.843 7.784 20.945 -1.8823 0.9828 -0.8216 +42287TIP3 OH238467 8.776 11.573 2.921 -0.0624 -0.4115 -0.4001 +42287TIP3 H138468 8.755 11.666 2.912 1.1292 -0.1213 -0.2917 +42287TIP3 H238469 8.788 11.560 3.015 -0.3229 -0.7017 -0.4041 +42288TIP3 OH238470 10.858 3.264 23.281 -0.0889 0.6941 0.5335 +42288TIP3 H138471 10.865 3.291 23.189 -0.6922 -1.7757 -0.3194 +42288TIP3 H238472 10.770 3.290 23.307 -0.5225 -0.0470 -0.1468 +42289TIP3 OH238473 10.615 0.594 22.722 0.1476 -0.2870 0.1575 +42289TIP3 H138474 10.551 0.591 22.792 -1.6029 -1.2210 -1.3876 +42289TIP3 H238475 10.675 0.521 22.741 0.1152 -0.0858 1.0395 +42290TIP3 OH238476 11.016 3.829 22.323 0.2926 0.3362 0.3466 +42290TIP3 H138477 11.088 3.765 22.320 -2.0950 -2.6182 1.3577 +42290TIP3 H238478 10.981 3.830 22.234 0.1732 0.0177 0.3885 +42291TIP3 OH238479 11.032 4.190 21.004 -0.0022 -0.4527 0.7950 +42291TIP3 H138480 11.099 4.167 21.069 -0.1999 -0.6726 0.9243 +42291TIP3 H238481 10.967 4.239 21.054 0.7443 1.0049 0.3920 +42292TIP3 OH238482 2.721 7.452 2.939 0.5071 -0.2836 -0.0228 +42292TIP3 H138483 2.744 7.505 2.863 -0.4884 -1.2086 -0.9911 +42292TIP3 H238484 2.802 7.445 2.989 0.8134 1.6137 -0.1774 +42293TIP3 OH238485 9.052 7.492 22.647 0.3578 0.0026 -0.3103 +42293TIP3 H138486 9.059 7.587 22.640 1.3577 -0.1111 -0.9100 +42293TIP3 H238487 9.006 7.478 22.731 -2.6744 1.0680 -1.6487 +42294TIP3 OH238488 3.804 7.328 23.355 0.5120 -0.0610 -0.1794 +42294TIP3 H138489 3.714 7.325 23.322 0.4103 1.5921 -0.1500 +42294TIP3 H238490 3.800 7.286 23.441 -0.0449 -0.7745 -0.5412 +42295TIP3 OH238491 3.131 0.008 1.648 -0.3476 -0.5061 0.1929 +42295TIP3 H138492 3.056 -0.013 1.703 -0.6458 -0.7449 -0.2922 +42295TIP3 H238493 3.200 0.034 1.709 -0.8145 -0.3187 0.6427 +42296TIP3 OH238494 1.415 3.659 2.868 -0.7269 0.5472 0.0750 +42296TIP3 H138495 1.336 3.613 2.899 -0.3853 0.4985 0.8959 +42296TIP3 H238496 1.474 3.658 2.943 0.4197 -0.2123 -0.8002 +42297TIP3 OH238497 8.435 5.208 0.302 0.3582 -0.4757 -0.0806 +42297TIP3 H138498 8.522 5.206 0.261 -0.4760 0.2293 -2.0037 +42297TIP3 H238499 8.409 5.116 0.306 1.1941 -0.7014 0.5730 +42298TIP3 OH238500 11.094 6.375 21.004 0.5066 -0.1080 0.0586 +42298TIP3 H138501 11.043 6.425 21.068 -0.5345 -0.2926 -0.5955 +42298TIP3 H238502 11.117 6.440 20.937 -0.3142 -0.3571 -0.4798 +42299TIP3 OH238503 10.201 0.279 2.465 -0.3799 -0.4539 -0.1008 +42299TIP3 H138504 10.266 0.225 2.419 0.9924 0.2572 0.9185 +42299TIP3 H238505 10.142 0.216 2.506 0.5802 -1.1607 0.2332 +42300TIP3 OH238506 8.011 10.646 21.042 0.4036 -0.3194 -0.0855 +42300TIP3 H138507 8.070 10.664 20.968 2.8589 -1.7376 1.3744 +42300TIP3 H238508 7.990 10.732 21.078 1.2720 0.2594 -0.9034 +42301TIP3 OH238509 8.773 10.196 21.202 0.4456 0.1712 -0.0300 +42301TIP3 H138510 8.774 10.257 21.275 -0.4434 -1.2340 1.2245 +42301TIP3 H238511 8.679 10.183 21.183 0.1836 -4.1705 2.8154 +42302TIP3 OH238512 3.244 1.478 1.032 0.0923 0.5830 -0.4512 +42302TIP3 H138513 3.240 1.573 1.017 2.4216 0.7106 -0.6602 +42302TIP3 H238514 3.303 1.469 1.107 -1.2101 -0.6738 0.4685 +42303TIP3 OH238515 9.359 1.156 0.060 0.3479 -0.0236 0.1020 +42303TIP3 H138516 9.286 1.094 0.066 -0.1471 0.4862 -0.4757 +42303TIP3 H238517 9.434 1.108 0.094 -0.2036 -0.6515 0.4559 +42304TIP3 OH238518 0.558 2.284 2.793 1.1358 -0.0820 -0.5568 +42304TIP3 H138519 0.567 2.368 2.748 0.2380 -0.2954 -1.1856 +42304TIP3 H238520 0.644 2.243 2.785 1.2901 0.3380 -1.1593 +42305TIP3 OH238521 9.146 5.695 1.351 -0.1735 -0.0576 -0.4618 +42305TIP3 H138522 9.072 5.717 1.408 0.1238 0.2532 -0.1926 +42305TIP3 H238523 9.180 5.613 1.387 -1.0621 -0.7935 -1.2518 +42306TIP3 OH238524 2.504 3.002 19.824 -0.3753 -0.3696 -0.0296 +42306TIP3 H138525 2.448 2.932 19.859 0.6911 -2.1769 -1.7797 +42306TIP3 H238526 2.554 3.032 19.900 -1.1030 -1.2449 0.8337 +42307TIP3 OH238527 8.745 6.733 19.669 0.5113 0.0604 -0.3939 +42307TIP3 H138528 8.741 6.641 19.697 -1.5003 0.0831 -0.4909 +42307TIP3 H238529 8.736 6.730 19.574 -0.7365 0.3940 -0.3024 +42308TIP3 OH238530 7.791 2.667 20.684 -0.2424 0.1791 -0.5232 +42308TIP3 H138531 7.738 2.598 20.724 0.9043 -0.0126 0.7316 +42308TIP3 H238532 7.769 2.745 20.734 -0.2479 0.3679 -0.8196 +42309TIP3 OH238533 0.970 6.753 21.124 -0.1245 -0.3718 0.7143 +42309TIP3 H138534 0.940 6.675 21.171 0.3397 -0.0320 1.5984 +42309TIP3 H238535 1.000 6.812 21.193 -0.3447 0.5370 0.0421 +42310TIP3 OH238536 11.475 9.979 22.862 -0.0095 0.2966 -0.4278 +42310TIP3 H138537 11.525 10.015 22.789 0.0157 -1.9246 -1.6196 +42310TIP3 H238538 11.405 9.928 22.820 -1.1621 0.4923 1.1471 +42311TIP3 OH238539 3.362 6.162 19.874 0.0918 -0.2731 0.3272 +42311TIP3 H138540 3.399 6.202 19.795 2.0876 -1.8293 0.3971 +42311TIP3 H238541 3.397 6.073 19.874 -3.8392 -2.0066 0.3844 +42312TIP3 OH238542 7.679 10.989 3.513 0.5036 -0.1754 -0.0756 +42312TIP3 H138543 7.642 11.062 3.564 -0.9603 -1.0543 0.1820 +42312TIP3 H238544 7.740 11.031 3.452 0.2101 1.1872 0.5197 +42313TIP3 OH238545 4.564 5.086 2.576 0.6914 0.1334 0.1739 +42313TIP3 H138546 4.505 5.012 2.563 2.4318 -1.0609 -1.6400 +42313TIP3 H238547 4.602 5.072 2.663 -0.2287 -0.1545 0.5398 +42314TIP3 OH238548 11.144 0.731 2.896 -0.1572 0.0006 0.0898 +42314TIP3 H138549 11.124 0.812 2.848 0.0909 -0.2921 -0.5270 +42314TIP3 H238550 11.059 0.690 2.909 -0.1610 -0.3246 -0.8613 +42315TIP3 OH238551 6.390 0.621 21.197 0.6266 -0.2815 0.4042 +42315TIP3 H138552 6.333 0.691 21.230 1.1959 -0.3919 1.6555 +42315TIP3 H238553 6.349 0.595 21.114 -1.1803 -0.3711 1.2621 +42316TIP3 OH238554 0.111 2.702 1.016 -0.5499 0.0373 0.2613 +42316TIP3 H138555 0.073 2.769 0.960 -1.0797 0.2498 0.8608 +42316TIP3 H238556 0.044 2.634 1.021 0.5944 -1.3187 -1.6318 +42317TIP3 OH238557 6.218 2.394 21.728 -0.5562 0.4249 0.4093 +42317TIP3 H138558 6.164 2.409 21.805 -1.6019 -0.1863 -0.1795 +42317TIP3 H238559 6.248 2.481 21.702 -1.1553 0.7624 0.8309 +42318TIP3 OH238560 5.902 11.694 23.177 0.0757 0.2570 0.4590 +42318TIP3 H138561 5.878 11.666 23.089 0.2200 -1.1915 0.8613 +42318TIP3 H238562 5.883 11.619 23.233 1.6683 0.4994 1.4066 +42319TIP3 OH238563 2.265 2.678 0.361 -0.5178 -0.6283 0.6546 +42319TIP3 H138564 2.306 2.592 0.364 0.6917 -0.1017 0.1023 +42319TIP3 H238565 2.277 2.713 0.450 1.1777 -0.0910 0.2569 +42320TIP3 OH238566 4.428 3.183 22.059 0.2591 -0.1893 0.4913 +42320TIP3 H138567 4.401 3.274 22.043 -0.3026 -0.4817 -0.3136 +42320TIP3 H238568 4.345 3.136 22.071 0.4997 -0.7505 -0.0017 +42321TIP3 OH238569 2.738 7.771 23.095 0.3598 0.5034 0.0323 +42321TIP3 H138570 2.660 7.824 23.077 -1.1001 -1.7327 -0.5407 +42321TIP3 H238571 2.750 7.776 23.189 1.0161 2.7935 -0.1094 +42322TIP3 OH238572 5.321 5.633 0.061 0.2998 -0.6546 -0.1556 +42322TIP3 H138573 5.298 5.646 0.153 1.5901 -1.7269 0.3604 +42322TIP3 H238574 5.415 5.614 0.063 0.1290 -1.7851 -1.5691 +42323TIP3 OH238575 7.303 7.606 0.612 0.2898 1.0070 -0.1857 +42323TIP3 H138576 7.303 7.648 0.697 -1.8677 -0.5890 0.7065 +42323TIP3 H238577 7.211 7.588 0.594 0.4539 2.7144 -3.6495 +42324TIP3 OH238578 7.989 6.424 2.682 -0.2915 -0.0967 -0.5357 +42324TIP3 H138579 8.066 6.418 2.738 0.2608 0.6967 -1.1918 +42324TIP3 H238580 7.995 6.349 2.623 -0.2390 -0.2505 -0.3383 +42325TIP3 OH238581 4.675 6.755 22.219 0.0923 -0.5247 -0.2205 +42325TIP3 H138582 4.649 6.846 22.232 -1.7941 -1.1472 0.6482 +42325TIP3 H238583 4.646 6.734 22.130 0.1532 -0.4120 -0.2674 +42326TIP3 OH238584 6.654 4.426 23.505 0.3330 0.1261 -0.1370 +42326TIP3 H138585 6.563 4.400 23.522 -0.0761 0.9982 -0.9173 +42326TIP3 H238586 6.676 4.383 23.422 1.4562 -1.9980 1.1558 +42327TIP3 OH238587 9.393 2.491 0.998 0.0479 -0.4547 -0.1767 +42327TIP3 H138588 9.468 2.550 0.991 -0.5908 0.4517 0.4387 +42327TIP3 H238589 9.375 2.485 1.091 -0.1185 -1.3697 -0.2537 +42328TIP3 OH238590 0.482 0.529 20.477 0.1687 -0.3622 0.1225 +42328TIP3 H138591 0.522 0.541 20.392 0.9229 -0.4280 0.4637 +42328TIP3 H238592 0.391 0.557 20.465 0.5628 0.7471 -0.4101 +42329TIP3 OH238593 8.963 4.576 0.079 0.6734 -0.3855 -0.1763 +42329TIP3 H138594 8.947 4.580 0.174 1.0912 -1.6962 -0.0344 +42329TIP3 H238595 9.057 4.591 0.070 0.8408 -1.4843 -0.2779 +42330TIP3 OH238596 2.024 7.319 0.814 0.1376 0.5030 0.3656 +42330TIP3 H138597 1.963 7.356 0.877 -1.8612 -1.2101 -0.4426 +42330TIP3 H238598 2.026 7.383 0.743 0.9500 1.5553 1.3068 +42331TIP3 OH238599 6.299 7.106 0.697 -0.0717 0.3085 0.6766 +42331TIP3 H138600 6.332 7.056 0.772 -0.0118 1.2116 1.2664 +42331TIP3 H238601 6.372 7.109 0.635 -0.4678 -1.3734 0.0842 +42332TIP3 OH238602 6.705 8.095 0.337 -0.4367 -0.4516 -0.4245 +42332TIP3 H138603 6.630 8.110 0.393 -2.2300 0.0988 -2.8030 +42332TIP3 H238604 6.750 8.180 0.334 1.7236 -1.2964 2.7270 +42333TIP3 OH238605 3.231 0.829 2.268 -0.4309 -0.1542 0.6234 +42333TIP3 H138606 3.232 0.735 2.284 0.1513 -0.4280 -0.8445 +42333TIP3 H238607 3.214 0.868 2.354 -0.3420 -1.5782 1.3150 +42334TIP3 OH238608 10.740 11.368 22.262 -0.1496 -0.6080 0.3017 +42334TIP3 H138609 10.765 11.423 22.336 3.6178 -1.4193 -0.1587 +42334TIP3 H238610 10.759 11.421 22.185 2.2690 -1.9517 -0.1152 +42335TIP3 OH238611 4.457 9.815 22.966 0.2887 0.6725 -0.0310 +42335TIP3 H138612 4.443 9.894 23.018 -0.5470 1.3267 -1.1786 +42335TIP3 H238613 4.381 9.760 22.984 0.7571 0.2273 0.5952 +42336TIP3 OH238614 2.767 6.536 20.571 0.4353 0.2251 -0.7060 +42336TIP3 H138615 2.690 6.593 20.566 0.2725 0.0208 -0.5525 +42336TIP3 H238616 2.784 6.525 20.664 0.7878 0.4481 -0.7434 +42337TIP3 OH238617 5.529 6.825 1.058 0.2696 0.1611 -0.6740 +42337TIP3 H138618 5.492 6.914 1.056 -2.1903 -0.7986 -2.3369 +42337TIP3 H238619 5.503 6.787 0.974 0.5199 -2.4417 0.3628 +42338TIP3 OH238620 10.432 5.914 21.765 -0.0751 0.3136 0.1146 +42338TIP3 H138621 10.404 5.942 21.678 0.4900 -1.7221 -0.7735 +42338TIP3 H238622 10.350 5.898 21.812 -0.3890 1.6974 0.0860 +42339TIP3 OH238623 1.330 7.482 1.380 -0.4489 0.6195 0.1629 +42339TIP3 H138624 1.250 7.532 1.395 -1.5815 -0.5955 -1.4977 +42339TIP3 H238625 1.301 7.401 1.339 1.6286 0.0188 -0.2559 +42340TIP3 OH238626 1.224 10.795 21.412 0.0744 -0.0517 0.7897 +42340TIP3 H138627 1.318 10.810 21.413 0.0022 0.4068 0.9078 +42340TIP3 H238628 1.187 10.878 21.382 -0.2782 -0.2989 0.5359 +42341TIP3 OH238629 11.330 8.391 3.130 -0.0065 -0.1982 0.1269 +42341TIP3 H138630 11.293 8.334 3.197 -0.1103 -0.6966 -0.3509 +42341TIP3 H238631 11.255 8.417 3.076 -0.0740 0.9375 0.7236 +42342TIP3 OH238632 1.081 0.725 19.757 -0.0124 -0.4482 -0.3393 +42342TIP3 H138633 1.107 0.667 19.829 -0.9372 -0.1189 0.2799 +42342TIP3 H238634 1.082 0.669 19.679 0.4227 -0.9559 0.0264 +42343TIP3 OH238635 1.702 5.339 3.612 0.2549 0.3121 -0.2971 +42343TIP3 H138636 1.621 5.322 3.661 1.5671 0.8618 2.2291 +42343TIP3 H238637 1.672 5.381 3.531 -2.0083 0.2207 0.4134 +42344TIP3 OH238638 1.039 6.797 3.177 -0.3216 0.2487 0.0553 +42344TIP3 H138639 0.968 6.736 3.197 -1.7657 1.4669 -1.0904 +42344TIP3 H238640 0.995 6.880 3.160 1.5441 1.5260 1.0968 +42345TIP3 OH238641 1.420 3.988 2.271 -0.1486 -0.6051 -0.5355 +42345TIP3 H138642 1.399 4.061 2.213 1.5687 0.3587 -0.0004 +42345TIP3 H238643 1.498 3.948 2.231 -0.4935 -1.5429 -0.2895 +42346TIP3 OH238644 8.558 3.882 3.991 0.4305 -0.0654 -0.1202 +42346TIP3 H138645 8.588 3.800 4.030 2.0770 -0.2959 -1.7290 +42346TIP3 H238646 8.574 3.949 4.058 -0.2311 -0.9237 0.9228 +42347TIP3 OH238647 11.501 7.520 22.787 0.2121 0.6807 -0.0822 +42347TIP3 H138648 11.594 7.498 22.784 0.4695 1.7659 -0.5207 +42347TIP3 H238649 11.498 7.602 22.837 -0.2748 1.6886 -1.6770 +42348TIP3 OH238650 0.746 4.013 0.564 -0.1804 0.4931 0.3484 +42348TIP3 H138651 0.702 3.932 0.592 -0.0865 0.7817 1.3905 +42348TIP3 H238652 0.682 4.082 0.579 0.1099 0.7372 0.4767 +42349TIP3 OH238653 3.704 7.077 2.708 -0.0068 0.4358 0.1316 +42349TIP3 H138654 3.693 7.171 2.723 0.9733 0.7356 -0.8602 +42349TIP3 H238655 3.770 7.072 2.639 -0.1224 -0.9869 0.1035 +42350TIP3 OH238656 1.173 6.346 23.229 0.0337 -0.4598 0.2581 +42350TIP3 H138657 1.240 6.415 23.228 -1.0336 0.6033 -1.3002 +42350TIP3 H238658 1.150 6.334 23.137 -1.4790 -1.2411 0.7177 +42351TIP3 OH238659 2.790 0.241 0.708 0.3569 0.1256 0.2463 +42351TIP3 H138660 2.854 0.171 0.726 0.9271 1.2187 2.7625 +42351TIP3 H238661 2.705 0.202 0.730 0.5135 -0.2358 0.2189 +42352TIP3 OH238662 4.649 6.818 21.283 -0.0015 0.5608 0.0469 +42352TIP3 H138663 4.597 6.891 21.318 -2.0609 1.2573 -3.9114 +42352TIP3 H238664 4.587 6.745 21.278 1.1211 -0.4752 0.7409 +42353TIP3 OH238665 3.848 3.166 1.787 0.4174 -0.2674 0.5871 +42353TIP3 H138666 3.804 3.129 1.710 -1.1833 -0.2451 1.4577 +42353TIP3 H238667 3.879 3.252 1.757 1.5017 -1.0139 -0.5595 +42354TIP3 OH238668 3.276 2.035 3.462 0.0333 -0.3081 0.2660 +42354TIP3 H138669 3.323 1.972 3.406 0.2140 -0.6665 0.8137 +42354TIP3 H238670 3.190 2.044 3.420 1.2295 1.9738 -1.9665 +42355TIP3 OH238671 7.696 10.702 3.176 0.3348 0.0221 -0.6003 +42355TIP3 H138672 7.783 10.692 3.139 1.1156 1.3394 0.7685 +42355TIP3 H238673 7.708 10.689 3.270 -0.6685 1.5054 -0.2275 +42356TIP3 OH238674 1.908 7.581 3.214 0.0462 0.7230 -0.0436 +42356TIP3 H138675 1.877 7.661 3.170 0.3505 0.6280 -0.4422 +42356TIP3 H238676 1.832 7.524 3.216 0.5782 -0.2162 -2.6232 +42357TIP3 OH238677 9.367 3.709 2.694 -0.6375 -0.5632 0.6564 +42357TIP3 H138678 9.311 3.671 2.626 0.3828 2.6816 -2.2525 +42357TIP3 H238679 9.329 3.795 2.711 1.5037 0.3546 1.1173 +42358TIP3 OH238680 11.298 2.196 20.255 0.1638 0.3523 -0.1197 +42358TIP3 H138681 11.230 2.128 20.263 -1.0345 1.6678 1.8136 +42358TIP3 H238682 11.380 2.147 20.260 -0.6045 -1.2136 -1.6282 +42359TIP3 OH238683 2.242 7.863 22.622 0.5681 0.1636 -0.0023 +42359TIP3 H138684 2.188 7.929 22.579 0.1630 0.2550 0.6321 +42359TIP3 H238685 2.325 7.906 22.639 -0.1105 0.9312 1.5312 +42360TIP3 OH238686 8.344 2.205 3.076 -0.5887 0.4567 -1.0120 +42360TIP3 H138687 8.300 2.286 3.051 -0.4046 1.0903 0.5644 +42360TIP3 H238688 8.418 2.198 3.016 -0.3669 1.6823 -0.9048 +42361TIP3 OH238689 0.997 2.639 19.691 -0.0248 -0.1290 0.4050 +42361TIP3 H138690 1.043 2.608 19.613 -0.1933 -2.6520 1.2368 +42361TIP3 H238691 0.917 2.679 19.657 1.3899 1.7872 -0.8706 +42362TIP3 OH238692 6.021 8.619 21.664 -0.3244 -0.1195 0.5751 +42362TIP3 H138693 6.051 8.624 21.573 -1.9119 3.1606 0.0937 +42362TIP3 H238694 6.079 8.555 21.705 1.5171 -0.4779 -2.3235 +42363TIP3 OH238695 5.029 1.364 23.366 -0.4683 0.2372 0.0890 +42363TIP3 H138696 5.023 1.328 23.277 1.6258 0.3302 -0.1380 +42363TIP3 H238697 5.098 1.313 23.407 0.3452 1.8607 0.8240 +42364TIP3 OH238698 3.081 1.436 1.949 -0.3401 0.3271 -0.0450 +42364TIP3 H138699 3.143 1.484 1.895 1.8181 0.1224 2.0668 +42364TIP3 H238700 3.096 1.344 1.927 0.8770 0.2091 1.1087 +42365TIP3 OH238701 7.193 7.757 0.816 0.4267 0.4204 0.3032 +42365TIP3 H138702 7.153 7.813 0.882 -1.0044 -1.3740 1.0421 +42365TIP3 H238703 7.169 7.797 0.733 -0.6447 0.8607 0.8091 +42366TIP3 OH238704 10.713 0.653 20.289 0.4675 -0.5351 -0.3200 +42366TIP3 H138705 10.706 0.743 20.320 -1.3661 -0.0899 -1.8225 +42366TIP3 H238706 10.699 0.660 20.194 0.3551 -2.4005 -0.4721 +42367TIP3 OH238707 0.793 2.525 20.283 -0.0273 0.1645 0.1569 +42367TIP3 H138708 0.760 2.551 20.369 0.6725 1.5411 0.0513 +42367TIP3 H238709 0.879 2.486 20.301 -1.0947 -2.2954 0.3175 +42368TIP3 OH238710 6.066 9.100 2.753 0.1983 -0.3761 0.5475 +42368TIP3 H138711 6.022 9.134 2.831 1.4019 1.3711 0.5176 +42368TIP3 H238712 6.158 9.094 2.778 0.3083 -1.8298 -0.0928 +42369TIP3 OH238713 2.380 10.019 21.301 0.1137 0.4943 0.2508 +42369TIP3 H138714 2.355 10.058 21.385 -0.8439 -0.0721 0.2411 +42369TIP3 H238715 2.305 10.035 21.244 -0.2528 -1.2141 0.2095 +42370TIP3 OH238716 4.260 4.129 1.748 -0.1847 -0.2163 0.0530 +42370TIP3 H138717 4.323 4.189 1.789 1.0786 -1.1658 -0.4362 +42370TIP3 H238718 4.313 4.076 1.688 -1.3593 -1.4721 0.0857 +42371TIP3 OH238719 0.723 4.081 23.407 -0.1970 0.2822 -0.6440 +42371TIP3 H138720 0.751 3.989 23.408 1.4093 0.7332 -0.7351 +42371TIP3 H238721 0.671 4.089 23.327 0.8180 -0.2500 -1.3827 +42372TIP3 OH238722 3.629 4.503 22.818 -0.7085 -0.4147 -0.5232 +42372TIP3 H138723 3.603 4.516 22.909 -1.3338 -2.7039 -0.3098 +42372TIP3 H238724 3.690 4.430 22.821 1.2700 1.0758 -1.7184 +42373TIP3 OH238725 9.810 9.735 2.687 0.4701 -0.1751 0.1029 +42373TIP3 H138726 9.721 9.766 2.670 1.0426 2.0139 0.7252 +42373TIP3 H238727 9.831 9.679 2.613 -0.9108 0.4449 -0.7952 +42374TIP3 OH238728 5.041 6.425 2.567 -0.0659 0.1589 0.1671 +42374TIP3 H138729 5.038 6.442 2.662 -0.5710 -2.6573 0.7494 +42374TIP3 H238730 4.973 6.360 2.553 0.5241 -0.0396 -2.0369 +42375TIP3 OH238731 7.752 1.536 21.617 -0.1122 -0.2274 0.0562 +42375TIP3 H138732 7.781 1.463 21.562 0.6539 -1.6865 2.2403 +42375TIP3 H238733 7.829 1.593 21.623 -0.5820 0.5992 -1.3133 +42376TIP3 OH238734 9.096 1.615 2.457 0.1396 0.3477 -0.1680 +42376TIP3 H138735 9.114 1.573 2.372 -0.4816 0.0365 -0.1491 +42376TIP3 H238736 9.016 1.573 2.488 0.4979 0.2834 0.6909 +42377TIP3 OH238737 11.439 4.924 1.373 0.0828 -0.4479 0.8977 +42377TIP3 H138738 11.484 5.009 1.367 -2.4568 1.0472 1.5309 +42377TIP3 H238739 11.410 4.906 1.283 -1.1851 0.4789 1.0880 +42378TIP3 OH238740 1.457 6.257 2.825 -0.1760 0.1871 -0.6005 +42378TIP3 H138741 1.365 6.270 2.801 0.0139 -0.6913 -1.8777 +42378TIP3 H238742 1.460 6.276 2.918 -1.3756 1.6520 -0.8233 +42379TIP3 OH238743 5.017 6.210 3.786 0.2085 -0.3900 0.2059 +42379TIP3 H138744 5.084 6.231 3.851 -1.9232 -0.6715 2.6503 +42379TIP3 H238745 4.986 6.295 3.755 0.8940 -0.2444 -0.1031 +42380TIP3 OH238746 3.004 3.410 3.190 0.3096 0.3341 0.4189 +42380TIP3 H138747 3.099 3.418 3.188 0.6091 -2.4829 -0.3614 +42380TIP3 H238748 2.985 3.366 3.273 -0.4451 1.7233 1.0192 +42381TIP3 OH238749 8.966 10.214 3.251 -0.1511 0.3167 -0.1278 +42381TIP3 H138750 8.976 10.303 3.284 2.4999 -0.2156 0.8229 +42381TIP3 H238751 8.893 10.178 3.301 -1.8081 2.1390 -1.1212 +42382TIP3 OH238752 4.364 0.721 20.940 -0.0768 -0.0509 0.4010 +42382TIP3 H138753 4.273 0.706 20.915 0.3839 -1.4728 -0.5333 +42382TIP3 H238754 4.363 0.806 20.985 -1.2974 1.8137 -2.8011 +42383TIP3 OH238755 1.689 11.470 2.578 -0.1826 0.2534 -0.5030 +42383TIP3 H138756 1.700 11.508 2.491 0.9145 0.6279 -0.2172 +42383TIP3 H238757 1.698 11.544 2.638 -0.0561 -0.1374 -0.0319 +42384TIP3 OH238758 11.479 6.597 20.746 -0.1697 0.9655 0.3002 +42384TIP3 H138759 11.520 6.565 20.826 0.4857 2.0334 0.4088 +42384TIP3 H238760 11.536 6.567 20.675 -0.1484 0.9592 0.3200 +42385TIP3 OH238761 11.043 4.425 1.896 0.4073 -0.2177 -0.3173 +42385TIP3 H138762 11.120 4.389 1.941 1.4035 0.6430 -1.2769 +42385TIP3 H238763 11.067 4.516 1.876 0.0903 -0.5939 -2.6957 +42386TIP3 OH238764 4.022 2.054 21.442 -0.0191 -0.0654 -0.1641 +42386TIP3 H138765 4.115 2.068 21.458 0.0517 -1.3363 0.7245 +42386TIP3 H238766 4.019 1.992 21.370 -0.2624 1.8805 -1.9156 +42387TIP3 OH238767 5.877 6.244 20.741 -0.6862 -0.7329 -0.4231 +42387TIP3 H138768 5.851 6.177 20.804 -1.3210 -0.7276 -0.6765 +42387TIP3 H238769 5.840 6.325 20.774 -0.0433 -0.5248 -0.1938 +42388TIP3 OH238770 2.094 2.479 23.070 -0.1363 0.2849 0.7192 +42388TIP3 H138771 2.061 2.401 23.115 -0.0670 -0.4510 -0.4636 +42388TIP3 H238772 2.141 2.445 22.993 -1.6578 1.5080 -0.8417 +42389TIP3 OH238773 7.450 1.437 2.512 -0.1910 0.1841 0.3098 +42389TIP3 H138774 7.509 1.385 2.566 1.6508 0.3053 -1.4492 +42389TIP3 H238775 7.502 1.514 2.488 -0.2175 -0.6609 -2.9667 +42390TIP3 OH238776 1.806 3.215 4.243 0.0763 0.3372 0.0161 +42390TIP3 H138777 1.764 3.147 4.295 0.0331 0.1476 -0.2619 +42390TIP3 H238778 1.899 3.210 4.267 -0.0727 0.8629 0.7467 +42391TIP3 OH238779 7.552 6.198 22.479 -0.0371 0.1619 0.0624 +42391TIP3 H138780 7.493 6.218 22.552 -0.5637 -0.9585 -0.0334 +42391TIP3 H238781 7.495 6.192 22.403 0.3218 -0.0573 -0.1935 +42392TIP3 OH238782 4.982 2.084 21.807 -1.0170 0.0668 0.5258 +42392TIP3 H138783 4.937 2.134 21.739 0.4211 -0.8022 -1.1291 +42392TIP3 H238784 4.945 2.118 21.889 -2.1039 1.8351 -0.6146 +42393TIP3 OH238785 5.870 8.113 20.993 -0.0623 0.0441 0.2879 +42393TIP3 H138786 5.869 8.074 20.906 1.8617 0.7831 -0.1125 +42393TIP3 H238787 5.818 8.194 20.984 1.0795 0.7147 -0.5049 +42394TIP3 OH238788 0.919 2.428 19.865 -0.0854 -0.2361 -0.4404 +42394TIP3 H138789 0.958 2.506 19.824 -0.6551 -0.8014 -2.1742 +42394TIP3 H238790 0.958 2.354 19.817 1.8995 -1.2036 2.3957 +42395TIP3 OH238791 1.583 9.998 23.096 -0.5108 0.0221 0.1996 +42395TIP3 H138792 1.560 10.091 23.094 0.6105 0.3061 -0.9097 +42395TIP3 H238793 1.553 9.964 23.012 1.2212 -0.0328 -0.4464 +42396TIP3 OH238794 1.969 4.087 20.740 -0.4481 0.3533 0.2503 +42396TIP3 H138795 1.978 4.010 20.797 0.7568 0.6806 0.5343 +42396TIP3 H238796 1.947 4.051 20.655 2.2245 -0.5472 -0.1678 +42397TIP3 OH238797 6.037 3.308 22.853 0.7176 -0.2767 -0.0872 +42397TIP3 H138798 5.974 3.315 22.781 -0.4893 -1.0369 0.8529 +42397TIP3 H238799 6.031 3.392 22.898 0.0802 -0.4865 0.2264 +42398TIP3 OH238800 11.134 5.065 22.113 0.3786 -0.3406 -1.0026 +42398TIP3 H138801 11.216 5.017 22.112 -0.7220 -2.3250 -2.5672 +42398TIP3 H238802 11.070 5.005 22.075 -1.5409 1.6155 -1.0757 +42399TIP3 OH238803 11.627 9.799 1.613 0.1671 -1.0772 0.0704 +42399TIP3 H138804 11.717 9.766 1.615 0.1962 -1.0301 -0.3274 +42399TIP3 H238805 11.608 9.821 1.704 0.6250 -0.9202 0.1333 +42400TIP3 OH238806 9.704 3.761 20.683 -0.2317 -0.6546 -0.3737 +42400TIP3 H138807 9.776 3.750 20.622 -0.0396 -1.0764 -0.0734 +42400TIP3 H238808 9.647 3.685 20.667 -1.0437 0.0953 -1.1831 +42401TIP3 OH238809 11.524 7.986 20.520 -0.0143 -0.2327 -0.4449 +42401TIP3 H138810 11.594 7.996 20.454 0.3260 0.4840 0.0172 +42401TIP3 H238811 11.536 8.060 20.579 -0.1807 -0.9892 0.5590 +42402TIP3 OH238812 6.480 11.662 0.310 -0.0195 0.4284 0.3992 +42402TIP3 H138813 6.485 11.676 0.216 0.1170 1.7113 0.5844 +42402TIP3 H238814 6.570 11.675 0.341 0.1436 -0.9750 0.5967 +42403TIP3 OH238815 11.333 6.587 20.182 0.2649 -0.8680 0.1402 +42403TIP3 H138816 11.254 6.549 20.221 0.7494 1.4573 3.8561 +42403TIP3 H238817 11.399 6.579 20.251 2.0627 1.0641 -1.2490 +42404TIP3 OH238818 10.803 1.292 0.627 -0.2902 -0.1901 -0.4316 +42404TIP3 H138819 10.783 1.219 0.686 0.1628 0.0429 0.0234 +42404TIP3 H238820 10.739 1.359 0.650 0.4217 0.2293 0.4220 +42405TIP3 OH238821 5.856 10.232 2.600 -0.6898 0.1475 -0.1878 +42405TIP3 H138822 5.935 10.284 2.617 0.1539 -1.4221 0.9569 +42405TIP3 H238823 5.871 10.193 2.514 -0.1177 -0.2839 0.1002 +42406TIP3 OH238824 1.430 9.552 1.170 0.1092 -0.3093 0.5025 +42406TIP3 H138825 1.478 9.538 1.089 -2.0374 -0.3239 -0.8563 +42406TIP3 H238826 1.457 9.481 1.228 2.3855 0.2382 0.1953 +42407TIP3 OH238827 11.275 2.903 1.391 -0.0921 0.7525 -0.2388 +42407TIP3 H138828 11.301 2.849 1.467 -0.4769 0.2098 -0.4858 +42407TIP3 H238829 11.213 2.966 1.427 -0.9660 -0.0705 -0.2479 +42408TIP3 OH238830 5.709 0.456 1.641 0.3600 0.0934 -0.3096 +42408TIP3 H138831 5.626 0.417 1.667 0.4031 0.4464 0.3784 +42408TIP3 H238832 5.775 0.410 1.694 0.5410 0.2122 -0.4292 +42409TIP3 OH238833 7.299 10.768 2.301 -0.0821 0.2501 0.1533 +42409TIP3 H138834 7.216 10.808 2.329 -0.1734 -0.7629 1.4037 +42409TIP3 H238835 7.331 10.826 2.232 -0.9987 1.5992 0.8063 +42410TIP3 OH238836 1.826 11.489 20.031 -0.6192 -1.0570 0.4025 +42410TIP3 H138837 1.760 11.421 20.038 -0.4782 -1.3113 -0.6107 +42410TIP3 H238838 1.888 11.457 19.965 2.3556 -2.3519 3.5232 +42411TIP3 OH238839 1.672 5.013 3.536 -0.0398 -0.0898 0.3238 +42411TIP3 H138840 1.608 5.005 3.466 -0.4548 -1.0841 0.7941 +42411TIP3 H238841 1.755 5.029 3.491 -0.2742 -0.8720 -0.4067 +42412TIP3 OH238842 6.690 8.455 23.269 -0.0064 0.2766 0.0715 +42412TIP3 H138843 6.602 8.491 23.256 -0.1731 -0.1120 0.0974 +42412TIP3 H238844 6.674 8.369 23.309 0.4060 0.4339 0.5787 +42413TIP3 OH238845 5.610 3.638 3.361 -0.1517 -0.3189 -0.0863 +42413TIP3 H138846 5.566 3.655 3.278 -1.6069 -1.1156 0.4952 +42413TIP3 H238847 5.559 3.686 3.426 0.9517 0.2709 0.3813 +42414TIP3 OH238848 10.391 2.701 3.781 -0.0248 -0.0701 0.9214 +42414TIP3 H138849 10.445 2.694 3.859 1.0830 -0.3480 0.1630 +42414TIP3 H238850 10.372 2.794 3.773 0.9639 0.1325 0.8122 +42415TIP3 OH238851 6.887 10.196 21.328 -0.3887 -0.3462 -0.3694 +42415TIP3 H138852 6.927 10.218 21.244 -0.8682 0.4256 -0.4100 +42415TIP3 H238853 6.889 10.101 21.332 -1.2082 -0.4431 -1.6853 +42416TIP3 OH238854 3.471 9.172 21.749 0.4687 -0.2197 0.0179 +42416TIP3 H138855 3.462 9.174 21.654 0.3255 2.0424 0.0352 +42416TIP3 H238856 3.420 9.096 21.777 1.2319 -1.4332 -1.7512 +42417TIP3 OH238857 4.656 4.097 0.209 0.0258 -0.1896 -0.1373 +42417TIP3 H138858 4.707 4.149 0.271 0.4137 0.7324 -1.1902 +42417TIP3 H238859 4.593 4.159 0.172 -0.4020 -0.7910 -0.4331 +42418TIP3 OH238860 10.606 6.391 20.407 0.3337 0.1908 0.5110 +42418TIP3 H138861 10.527 6.391 20.461 0.6906 -0.4209 1.0559 +42418TIP3 H238862 10.574 6.385 20.317 -0.2727 1.2129 0.6381 +42419TIP3 OH238863 9.012 9.684 20.693 -0.0500 -0.5344 0.0332 +42419TIP3 H138864 9.044 9.699 20.782 0.4772 3.0902 -0.6118 +42419TIP3 H238865 9.079 9.630 20.651 -0.0714 -1.8646 1.6342 +42420TIP3 OH238866 6.015 3.317 20.609 0.1446 0.3960 0.1652 +42420TIP3 H138867 6.093 3.262 20.605 -0.0237 0.2279 -1.0353 +42420TIP3 H238868 5.944 3.262 20.577 -0.2233 0.9719 -0.0324 +42421TIP3 OH238869 4.691 11.089 3.327 0.1651 0.3223 -0.3059 +42421TIP3 H138870 4.644 11.061 3.405 0.6955 -1.2067 -0.4900 +42421TIP3 H238871 4.623 11.111 3.264 -0.3242 -0.9191 -0.2430 +42422TIP3 OH238872 2.392 7.038 4.068 -0.3788 0.0320 -0.3249 +42422TIP3 H138873 2.475 7.003 4.102 -0.1261 1.0652 0.1853 +42422TIP3 H238874 2.349 6.963 4.027 0.3957 -0.7286 0.2096 +42423TIP3 OH238875 2.998 4.281 1.694 -0.0124 -0.2523 -0.0486 +42423TIP3 H138876 2.946 4.267 1.615 0.9646 0.7835 -0.9179 +42423TIP3 H238877 3.068 4.216 1.689 -1.7758 -2.4366 1.7159 +42424TIP3 OH238878 1.601 11.642 21.013 0.2112 0.5744 -0.1142 +42424TIP3 H138879 1.582 11.548 21.007 -0.5382 0.7575 -0.9699 +42424TIP3 H238880 1.560 11.679 20.934 0.8930 1.5561 -0.0250 +42425TIP3 OH238881 2.061 11.545 20.842 -0.2811 0.0623 0.2590 +42425TIP3 H138882 2.052 11.536 20.747 -1.1121 0.0798 0.3245 +42425TIP3 H238883 2.086 11.636 20.855 -1.2760 0.3697 0.1083 +42426TIP3 OH238884 9.979 10.300 1.122 0.8627 -0.0695 -0.0237 +42426TIP3 H138885 9.938 10.219 1.092 -0.1651 0.8295 -1.1832 +42426TIP3 H238886 10.012 10.280 1.210 -0.4257 -1.3791 0.1929 +42427TIP3 OH238887 8.788 2.542 21.045 -0.4080 0.1790 0.5932 +42427TIP3 H138888 8.715 2.603 21.028 -1.0561 -1.1784 -2.2031 +42427TIP3 H238889 8.747 2.468 21.088 -0.1932 0.4223 1.2267 +42428TIP3 OH238890 3.489 2.815 21.417 0.1504 0.6157 0.1486 +42428TIP3 H138891 3.503 2.901 21.377 0.2852 0.0564 -1.0507 +42428TIP3 H238892 3.565 2.801 21.473 0.5690 0.8876 -0.3556 +42429TIP3 OH238893 9.925 0.923 20.635 -0.3367 -0.0955 0.6706 +42429TIP3 H138894 9.899 0.845 20.586 0.3615 0.3559 -0.4614 +42429TIP3 H238895 9.855 0.985 20.620 0.6195 0.6209 -1.1964 +42430TIP3 OH238896 9.411 4.470 2.547 -0.1540 -0.3437 -0.2125 +42430TIP3 H138897 9.429 4.431 2.632 0.3441 -0.9261 -0.5741 +42430TIP3 H238898 9.498 4.479 2.506 -0.2120 1.4934 0.0008 +42431TIP3 OH238899 10.599 4.774 22.098 -0.1817 -0.1872 0.0004 +42431TIP3 H138900 10.612 4.797 22.191 1.3540 -1.4595 0.1404 +42431TIP3 H238901 10.686 4.783 22.059 -0.8727 0.6736 -1.4285 +42432TIP3 OH238902 5.949 8.013 23.449 0.2795 0.1310 0.0818 +42432TIP3 H138903 5.969 8.057 23.366 2.3937 1.3915 1.1879 +42432TIP3 H238904 6.003 7.934 23.448 -0.6562 -0.5320 -0.2394 +42433TIP3 OH238905 6.521 10.728 3.707 -0.3570 -0.2430 0.5469 +42433TIP3 H138906 6.529 10.633 3.719 0.0903 -0.2855 -0.0366 +42433TIP3 H238907 6.560 10.745 3.621 1.6240 0.7493 1.5634 +42434TIP3 OH238908 10.350 9.567 23.039 0.6020 -0.1426 0.3941 +42434TIP3 H138909 10.272 9.623 23.040 1.2519 0.7988 1.8646 +42434TIP3 H238910 10.410 9.608 22.977 1.0037 0.7172 1.3313 +42435TIP3 OH238911 0.216 10.690 20.337 0.2709 0.2358 -0.2080 +42435TIP3 H138912 0.193 10.683 20.244 -1.0929 0.4705 0.0913 +42435TIP3 H238913 0.311 10.704 20.337 0.2551 0.5170 -1.5797 +42436TIP3 OH238914 1.529 2.564 22.394 -0.2688 0.0441 0.3595 +42436TIP3 H138915 1.475 2.518 22.459 0.0229 -0.0074 0.5708 +42436TIP3 H238916 1.532 2.505 22.319 1.1568 -0.8906 1.1022 +42437TIP3 OH238917 6.872 1.349 23.353 -0.0590 0.0856 0.1013 +42437TIP3 H138918 6.859 1.257 23.329 -1.3585 0.5098 -0.9437 +42437TIP3 H238919 6.863 1.350 23.449 0.9687 -1.0029 0.2433 +42438TIP3 OH238920 3.338 7.928 2.247 -0.0862 -0.0644 0.0981 +42438TIP3 H138921 3.368 7.948 2.336 1.2288 0.1610 -0.3685 +42438TIP3 H238922 3.298 7.842 2.253 1.4678 -0.7845 0.6221 +42439TIP3 OH238923 9.030 10.801 23.364 0.0224 0.1104 0.5072 +42439TIP3 H138924 9.052 10.729 23.305 0.1879 0.2693 0.3765 +42439TIP3 H238925 9.011 10.758 23.448 -1.5976 -0.2595 -0.0055 +42440TIP3 OH238926 9.459 8.850 22.338 -0.3900 -0.1181 0.6228 +42440TIP3 H138927 9.420 8.840 22.251 -1.2789 -0.9729 1.1044 +42440TIP3 H238928 9.478 8.760 22.366 0.8858 0.2102 0.8864 +42441TIP3 OH238929 2.798 6.633 21.250 -0.3732 0.1329 -0.0947 +42441TIP3 H138930 2.797 6.556 21.193 -1.6661 -1.2193 1.6539 +42441TIP3 H238931 2.736 6.693 21.210 0.3119 0.1123 -1.2405 +42442TIP3 OH238932 3.128 7.410 20.605 -0.2854 0.4134 -0.0353 +42442TIP3 H138933 3.065 7.340 20.621 3.1114 -3.4560 -1.7047 +42442TIP3 H238934 3.179 7.416 20.686 -0.9778 1.5822 0.3452 +42443TIP3 OH238935 6.941 8.344 22.794 -0.3533 -0.0004 0.1772 +42443TIP3 H138936 6.860 8.367 22.839 0.4760 1.9073 0.8335 +42443TIP3 H238937 7.000 8.417 22.813 1.4052 -1.1559 -0.5765 +42444TIP3 OH238938 5.980 1.410 20.347 0.1009 -0.2962 -0.1733 +42444TIP3 H138939 5.998 1.359 20.268 0.0053 -0.1884 -0.2647 +42444TIP3 H238940 6.020 1.496 20.330 -1.2014 0.2377 -0.7323 +42445TIP3 OH238941 9.400 0.663 0.199 -0.2890 0.4017 -0.3413 +42445TIP3 H138942 9.334 0.631 0.137 -1.2634 0.8736 0.4313 +42445TIP3 H238943 9.350 0.706 0.268 0.5778 -2.2494 2.1507 +42446TIP3 OH238944 4.136 10.243 20.448 0.5528 0.2417 0.2831 +42446TIP3 H138945 4.160 10.255 20.356 0.6090 -1.5232 0.0482 +42446TIP3 H238946 4.200 10.179 20.481 0.4321 0.7365 1.5152 +42447TIP3 OH238947 -0.000 7.906 2.573 -0.2953 -0.5934 0.7536 +42447TIP3 H138948 0.027 7.923 2.483 0.1461 -1.1773 0.7737 +42447TIP3 H238949 0.054 7.833 2.602 0.0761 0.0434 1.7401 +42448TIP3 OH238950 5.689 0.579 19.741 0.2410 0.1068 0.1212 +42448TIP3 H138951 5.632 0.652 19.766 -0.3598 -0.5268 0.6284 +42448TIP3 H238952 5.741 0.562 19.819 -0.0251 -0.3823 0.1939 +42449TIP3 OH238953 3.640 4.645 21.716 0.4990 0.3447 -0.0163 +42449TIP3 H138954 3.604 4.559 21.739 -0.9683 1.0098 0.3176 +42449TIP3 H238955 3.732 4.629 21.698 -0.0134 -1.5109 -1.2278 +42450TIP3 OH238956 0.691 8.808 4.011 -0.0677 0.3325 0.2922 +42450TIP3 H138957 0.690 8.768 4.098 0.1044 -0.8455 -0.2351 +42450TIP3 H238958 0.767 8.771 3.968 -1.0510 -0.3439 -0.9220 +42451TIP3 OH238959 11.679 4.462 2.880 0.3350 -0.3464 0.0527 +42451TIP3 H138960 11.735 4.387 2.860 -0.2661 -1.5717 2.5291 +42451TIP3 H238961 11.590 4.429 2.872 0.0631 -0.2279 2.0266 +42452TIP3 OH238962 0.916 8.816 2.923 -0.2337 0.2695 0.3656 +42452TIP3 H138963 0.822 8.838 2.925 -0.0544 1.0430 1.8995 +42452TIP3 H238964 0.958 8.892 2.884 -0.2916 -0.3481 -0.9290 +42453TIP3 OH238965 10.948 2.349 21.923 0.0220 -0.2319 0.1082 +42453TIP3 H138966 10.959 2.405 22.000 -0.9987 -0.8273 0.7015 +42453TIP3 H238967 10.989 2.266 21.947 0.0889 -0.2803 -0.1628 +42454TIP3 OH238968 4.075 5.704 20.036 -0.6156 -0.6155 0.3251 +42454TIP3 H138969 4.041 5.791 20.016 -2.1421 -1.1836 0.3417 +42454TIP3 H238970 4.123 5.716 20.118 -3.1587 -0.2566 1.8854 +42455TIP3 OH238971 11.065 9.768 0.903 0.0593 0.5662 -0.2798 +42455TIP3 H138972 11.114 9.687 0.890 -0.9259 -0.0388 -0.3101 +42455TIP3 H238973 10.992 9.743 0.960 0.9321 1.8955 1.5153 +42456TIP3 OH238974 7.999 3.063 0.457 0.0890 0.1826 0.4609 +42456TIP3 H138975 8.004 2.972 0.428 -0.7608 0.1544 0.3803 +42456TIP3 H238976 7.939 3.062 0.531 0.7999 0.5428 1.0592 +42457TIP3 OH238977 1.358 6.778 19.796 -0.2896 0.0379 -0.5069 +42457TIP3 H138978 1.308 6.698 19.815 0.0656 -0.2963 -0.9584 +42457TIP3 H238979 1.293 6.839 19.761 -0.1322 -0.9724 -2.7517 +42458TIP3 OH238980 9.939 10.849 21.408 0.9604 -0.1356 0.1125 +42458TIP3 H138981 10.020 10.819 21.367 -0.0890 0.8184 -2.9568 +42458TIP3 H238982 9.959 10.937 21.439 0.9969 0.3464 -1.2038 +42459TIP3 OH238983 4.006 4.912 22.339 0.2458 0.0133 -0.2022 +42459TIP3 H138984 3.996 4.934 22.246 0.1350 0.0178 -0.1893 +42459TIP3 H238985 3.960 4.829 22.349 -0.9476 0.7012 0.1449 +42460TIP3 OH238986 6.857 3.741 0.610 0.5050 0.5931 -0.2388 +42460TIP3 H138987 6.910 3.693 0.546 -1.0969 -0.2614 -0.9972 +42460TIP3 H238988 6.905 3.822 0.626 0.9348 0.8498 -2.5635 +42461TIP3 OH238989 5.986 6.329 21.589 0.4574 -0.1267 0.0301 +42461TIP3 H138990 5.984 6.384 21.667 0.1763 -0.0493 -0.0311 +42461TIP3 H238991 5.960 6.387 21.518 0.2233 -0.3221 -0.0431 +42462TIP3 OH238992 1.580 1.637 20.294 -0.6872 -0.0623 -0.2218 +42462TIP3 H138993 1.617 1.704 20.352 1.1306 -0.3984 -0.9028 +42462TIP3 H238994 1.486 1.644 20.305 -0.4566 -0.0064 2.6892 +42463TIP3 OH238995 10.999 10.137 21.318 0.1706 0.4793 0.0233 +42463TIP3 H138996 10.918 10.090 21.300 0.1666 0.1133 0.9494 +42463TIP3 H238997 10.980 10.227 21.295 -0.2234 0.2517 -0.5770 +42464TIP3 OH238998 6.224 0.136 21.204 0.2833 -0.2162 -0.1443 +42464TIP3 H138999 6.147 0.109 21.254 0.0400 0.3672 -0.1878 +42464TIP3 H239000 6.259 0.211 21.253 0.3817 -0.0093 -0.5284 +42465TIP3 OH239001 3.283 6.052 22.365 -0.5351 0.6414 0.3028 +42465TIP3 H139002 3.252 5.962 22.349 -0.3967 0.7870 -0.9084 +42465TIP3 H239003 3.221 6.088 22.428 -0.2889 -0.4737 1.2058 +42466TIP3 OH239004 2.064 3.977 3.618 -0.0582 0.0865 0.5837 +42466TIP3 H139005 2.141 3.920 3.618 -0.4719 -0.5310 -0.9717 +42466TIP3 H239006 2.095 4.060 3.655 1.3349 -0.1756 0.0543 +42467TIP3 OH239007 2.035 8.161 22.767 0.3135 -0.3073 -0.6117 +42467TIP3 H139008 2.012 8.241 22.718 -0.6193 -0.1951 -0.0261 +42467TIP3 H239009 1.952 8.114 22.775 0.5632 -0.5961 0.3637 +42468TIP3 OH239010 0.163 3.533 1.138 -0.3423 0.3659 0.1305 +42468TIP3 H139011 0.200 3.607 1.186 0.3043 0.5648 -0.6499 +42468TIP3 H239012 0.085 3.508 1.187 -0.0095 0.9292 0.9548 +42469TIP3 OH239013 10.890 8.548 20.238 -0.0218 -0.1536 0.2139 +42469TIP3 H139014 10.869 8.456 20.226 -1.1812 0.2074 -0.8383 +42469TIP3 H239015 10.856 8.591 20.159 1.7009 0.9984 0.0289 +42470TIP3 OH239016 8.661 0.583 1.868 -0.7863 -0.6089 0.1438 +42470TIP3 H139017 8.601 0.553 1.799 0.2371 -3.2018 0.2442 +42470TIP3 H239018 8.607 0.587 1.947 -2.2077 3.3449 -0.8378 +42471TIP3 OH239019 3.455 5.997 23.344 0.3568 0.6005 0.3632 +42471TIP3 H139020 3.412 5.937 23.282 0.9754 0.6996 -0.1754 +42471TIP3 H239021 3.383 6.048 23.381 0.0511 1.1873 -0.9849 +42472TIP3 OH239022 0.144 9.480 1.234 0.3046 0.1744 0.3678 +42472TIP3 H139023 0.166 9.566 1.269 0.9116 0.8809 -1.5810 +42472TIP3 H239024 0.110 9.498 1.146 1.2545 -1.6077 -0.4256 +42473TIP3 OH239025 2.319 9.197 22.001 0.7527 0.1687 -0.5362 +42473TIP3 H139026 2.251 9.172 22.064 0.7239 0.9848 -0.2332 +42473TIP3 H239027 2.270 9.222 21.922 0.8072 -1.3222 -1.0790 +42474TIP3 OH239028 6.290 0.315 0.057 -0.1642 -0.2820 0.0219 +42474TIP3 H139029 6.336 0.369 0.121 -0.2957 -0.1864 0.0368 +42474TIP3 H239030 6.262 0.238 0.107 0.7813 -0.7846 -0.1982 +42475TIP3 OH239031 10.583 6.219 0.623 -0.5688 -0.1524 -0.4133 +42475TIP3 H139032 10.534 6.297 0.599 0.1408 0.8725 1.2631 +42475TIP3 H239033 10.542 6.189 0.704 -0.5531 -1.2826 -0.8040 +42476TIP3 OH239034 3.777 5.477 3.468 0.0787 0.0732 -0.0823 +42476TIP3 H139035 3.747 5.445 3.553 -2.0950 0.0001 -0.7940 +42476TIP3 H239036 3.865 5.441 3.457 0.1581 -0.3938 1.8586 +42477TIP3 OH239037 0.326 4.274 22.407 -0.2535 0.0273 0.0224 +42477TIP3 H139038 0.384 4.350 22.399 -0.9337 0.4812 -1.0165 +42477TIP3 H239039 0.304 4.270 22.500 -0.1684 1.0937 0.1062 +42478TIP3 OH239040 11.503 5.790 21.973 0.0763 -0.4606 -0.1607 +42478TIP3 H139041 11.531 5.707 22.013 -1.3769 0.2047 2.4906 +42478TIP3 H239042 11.580 5.846 21.978 -0.4066 0.0847 3.3375 +42479TIP3 OH239043 6.803 3.606 2.374 0.7153 0.3577 -0.5196 +42479TIP3 H139044 6.872 3.543 2.398 1.0097 0.5686 -0.8021 +42479TIP3 H239045 6.764 3.568 2.295 -0.9670 -0.8887 0.8341 +42480TIP3 OH239046 4.382 3.929 0.661 0.9755 1.0057 0.5413 +42480TIP3 H139047 4.342 3.843 0.662 1.0751 0.9593 1.0197 +42480TIP3 H239048 4.368 3.962 0.572 1.0404 0.4502 0.3202 +42481TIP3 OH239049 6.015 9.008 22.025 -0.1342 -0.0424 0.1830 +42481TIP3 H139050 6.062 8.956 22.090 -0.9905 -0.7126 0.2816 +42481TIP3 H239051 6.013 8.953 21.947 0.2017 0.4398 -0.1763 +42482TIP3 OH239052 5.070 7.125 4.799 -0.1510 -0.6616 -0.3233 +42482TIP3 H139053 4.984 7.156 4.769 -0.3573 -0.4009 0.5157 +42482TIP3 H239054 5.124 7.203 4.804 -0.5068 -0.4842 1.2427 +42483TIP3 OH239055 7.523 6.464 22.692 0.1128 -0.6599 0.0060 +42483TIP3 H139056 7.568 6.541 22.657 0.2247 0.0267 1.5948 +42483TIP3 H239057 7.451 6.449 22.631 -1.5240 2.3201 0.9918 +42484TIP3 OH239058 10.770 8.284 3.007 -0.0306 -0.4610 -0.1809 +42484TIP3 H139059 10.741 8.313 3.093 -0.5204 -1.2114 -0.0813 +42484TIP3 H239060 10.820 8.204 3.024 -0.0770 -0.5785 -0.5874 +42485TIP3 OH239061 0.435 0.354 20.051 0.1819 -0.5314 -0.2077 +42485TIP3 H139062 0.401 0.365 19.962 1.9154 2.4477 -0.6244 +42485TIP3 H239063 0.381 0.412 20.105 0.5080 -0.7055 0.3099 +42486TIP3 OH239064 3.564 3.874 0.762 0.0373 -0.0122 0.1625 +42486TIP3 H139065 3.534 3.795 0.807 -0.7685 -0.7851 -1.6509 +42486TIP3 H239066 3.522 3.870 0.677 2.7555 0.5635 -1.3120 +42487TIP3 OH239067 7.240 9.125 2.953 -0.6415 0.1109 0.1913 +42487TIP3 H139068 7.242 9.127 3.048 -0.6880 2.0380 0.1829 +42487TIP3 H239069 7.317 9.175 2.926 -1.7968 1.4874 -0.7278 +42488TIP3 OH239070 1.095 1.957 22.011 0.9603 0.0807 0.4107 +42488TIP3 H139071 1.128 2.042 21.982 0.2935 0.3068 0.3030 +42488TIP3 H239072 1.166 1.896 21.992 0.7103 0.2954 -1.3267 +42489TIP3 OH239073 3.978 9.141 3.218 -0.0487 -0.4936 -0.1152 +42489TIP3 H139074 3.890 9.179 3.213 0.7527 1.5742 0.6079 +42489TIP3 H239075 3.967 9.063 3.272 -1.1524 0.7743 1.5877 +42490TIP3 OH239076 2.175 0.973 22.331 0.2751 -0.1605 0.0231 +42490TIP3 H139077 2.208 0.958 22.420 2.8618 0.0672 -0.8209 +42490TIP3 H239078 2.201 1.063 22.311 0.0664 -0.3397 -1.1106 +42491TIP3 OH239079 5.950 9.867 3.718 0.0253 0.2081 0.1946 +42491TIP3 H139080 5.968 9.773 3.706 0.1334 0.0418 1.5118 +42491TIP3 H239081 6.020 9.897 3.777 0.4243 1.2963 -0.7948 +42492TIP3 OH239082 2.134 7.423 20.924 0.6387 0.4484 -0.1357 +42492TIP3 H139083 2.166 7.489 20.986 1.1168 0.3657 -0.2891 +42492TIP3 H239084 2.179 7.443 20.842 0.1629 0.4332 -0.4054 +42493TIP3 OH239085 3.961 5.413 3.792 -0.5930 -0.0700 -0.6676 +42493TIP3 H139086 3.866 5.400 3.784 -0.6389 -0.1056 -0.1607 +42493TIP3 H239087 3.981 5.486 3.734 -0.2380 -2.6398 -4.0913 +42494TIP3 OH239088 6.970 3.430 19.938 0.4794 0.3113 -0.2132 +42494TIP3 H139089 6.975 3.526 19.933 0.7597 0.3185 0.1684 +42494TIP3 H239090 7.060 3.402 19.954 0.1823 0.0808 1.1606 +42495TIP3 OH239091 2.754 5.008 1.892 -0.2072 0.1491 -0.4887 +42495TIP3 H139092 2.724 5.057 1.969 1.1923 -0.0974 0.2604 +42495TIP3 H239093 2.757 4.917 1.922 0.3870 0.0545 -0.8191 +42496TIP3 OH239094 5.390 10.485 3.647 -0.0959 -0.3552 -0.1558 +42496TIP3 H139095 5.404 10.497 3.741 -2.3353 1.3467 0.0346 +42496TIP3 H239096 5.369 10.573 3.615 -2.7427 -1.4030 -1.5899 +42497TIP3 OH239097 6.252 5.095 3.112 -0.8559 -0.6286 0.1630 +42497TIP3 H139098 6.282 5.052 3.191 3.8151 0.0966 -0.9142 +42497TIP3 H239099 6.239 5.024 3.049 3.9255 -1.0113 -0.7442 +42498TIP3 OH239100 1.224 10.779 2.262 0.3823 0.4935 -0.0072 +42498TIP3 H139101 1.187 10.710 2.318 -0.6540 1.0824 0.0571 +42498TIP3 H239102 1.155 10.845 2.256 1.3236 1.4860 -0.1569 +42499TIP3 OH239103 4.104 6.105 0.025 0.5709 -0.2125 0.4707 +42499TIP3 H139104 4.023 6.055 0.015 -0.7817 2.2310 -2.6283 +42499TIP3 H239105 4.085 6.169 0.093 -0.0900 0.2366 -0.1242 +42500TIP3 OH239106 1.372 10.150 20.438 0.4044 -0.0324 0.6192 +42500TIP3 H139107 1.298 10.188 20.391 0.2410 0.3665 1.1957 +42500TIP3 H239108 1.333 10.088 20.500 0.6985 -1.6875 -0.7717 +42501TIP3 OH239109 1.804 0.098 19.672 0.0482 -0.3029 0.4798 +42501TIP3 H139110 1.840 0.080 19.585 0.9943 -2.0700 1.1801 +42501TIP3 H239111 1.720 0.140 19.655 0.5968 0.1727 -1.2620 +42502TIP3 OH239112 2.919 0.850 19.440 0.6162 -0.4643 -0.2763 +42502TIP3 H139113 2.950 0.923 19.494 1.5757 -0.5905 -0.6349 +42502TIP3 H239114 2.843 0.884 19.395 0.1747 -0.1522 0.6704 +42503TIP3 OH239115 5.637 10.586 3.910 0.0757 0.3410 -0.1954 +42503TIP3 H139116 5.593 10.552 3.987 0.0175 0.5200 -0.1498 +42503TIP3 H239117 5.623 10.680 3.913 -0.3721 0.3008 -0.6986 +42504TIP3 OH239118 7.215 1.519 20.714 0.0938 -0.6786 0.2691 +42504TIP3 H139119 7.270 1.535 20.637 0.6463 0.5988 0.9178 +42504TIP3 H239120 7.171 1.602 20.730 -0.1041 -0.9660 1.2626 +42505TIP3 OH239121 4.387 4.066 21.970 0.2165 0.3131 0.0562 +42505TIP3 H139122 4.318 4.056 22.035 0.4884 2.6483 0.8301 +42505TIP3 H239123 4.462 4.098 22.020 0.9542 0.5674 -1.1671 +42506TIP3 OH239124 9.183 3.569 2.541 -0.3383 -0.2625 0.4267 +42506TIP3 H139125 9.092 3.594 2.527 -0.0796 1.0035 0.8345 +42506TIP3 H239126 9.179 3.481 2.578 -1.3141 -0.8251 -0.9511 +42507TIP3 OH239127 9.748 0.605 22.953 -0.6069 -0.0566 0.6361 +42507TIP3 H139128 9.700 0.673 22.907 0.2506 0.4798 0.5004 +42507TIP3 H239129 9.720 0.613 23.044 1.3472 2.2635 1.1538 +42508TIP3 OH239130 8.867 4.517 21.774 0.2797 0.0723 -0.7341 +42508TIP3 H139131 8.803 4.569 21.727 0.9844 2.3468 0.6935 +42508TIP3 H239132 8.866 4.551 21.863 1.5566 -1.6650 0.0111 +42509TIP3 OH239133 2.394 8.381 22.387 0.9797 0.4788 0.4523 +42509TIP3 H139134 2.325 8.409 22.327 0.1587 -0.3318 0.9835 +42509TIP3 H239135 2.466 8.355 22.330 0.6910 0.9380 -0.1323 +42510TIP3 OH239136 7.069 9.893 2.009 0.0546 0.2534 -0.2064 +42510TIP3 H139137 6.988 9.876 1.960 0.3631 -0.2072 -0.5619 +42510TIP3 H239138 7.067 9.830 2.080 -0.3771 0.8998 0.3761 +42511TIP3 OH239139 2.458 2.966 22.616 0.9291 0.2066 0.0118 +42511TIP3 H139140 2.399 2.897 22.646 -0.4620 1.1965 -0.3009 +42511TIP3 H239141 2.486 3.010 22.697 0.5327 0.2702 0.1167 +42512TIP3 OH239142 5.405 5.070 2.753 0.2098 0.0458 -0.0652 +42512TIP3 H139143 5.317 5.089 2.719 0.5976 1.2476 -0.4468 +42512TIP3 H239144 5.442 5.008 2.690 0.2865 0.9292 -0.9151 +42513TIP3 OH239145 8.014 3.878 22.817 -0.4714 -0.7000 -0.2679 +42513TIP3 H139146 7.970 3.813 22.871 0.8577 -0.8244 0.7181 +42513TIP3 H239147 8.100 3.842 22.801 -0.1778 0.2184 -0.8449 +42514TIP3 OH239148 2.477 5.944 0.851 0.5670 -0.2143 1.0487 +42514TIP3 H139149 2.420 5.974 0.921 0.0371 -1.6270 1.2486 +42514TIP3 H239150 2.458 6.002 0.777 0.1442 0.4124 1.6400 +42515TIP3 OH239151 0.100 4.546 21.992 0.2719 0.2337 0.3152 +42515TIP3 H139152 0.156 4.501 21.928 -0.2998 -0.3858 0.2336 +42515TIP3 H239153 0.071 4.625 21.947 0.0928 -0.0614 -0.0993 +42516TIP3 OH239154 5.690 9.668 3.866 -0.1255 -0.2408 0.0039 +42516TIP3 H139155 5.760 9.606 3.842 1.1595 1.0155 0.3553 +42516TIP3 H239156 5.706 9.688 3.958 -0.7856 0.2797 0.0113 +42517TIP3 OH239157 5.674 9.532 4.391 -0.0405 -0.0805 0.0443 +42517TIP3 H139158 5.624 9.603 4.351 0.1330 0.4851 0.8061 +42517TIP3 H239159 5.756 9.530 4.342 0.2520 0.7430 0.4725 +42518TIP3 OH239160 11.499 8.543 2.643 0.2087 -0.3683 -0.1519 +42518TIP3 H139161 11.438 8.498 2.701 0.5354 -0.6510 -0.0205 +42518TIP3 H239162 11.519 8.625 2.688 0.0972 -0.3774 -0.0860 +42519TIP3 OH239163 2.739 5.293 20.595 -0.3160 0.2007 -0.1949 +42519TIP3 H139164 2.832 5.286 20.615 -0.7187 -0.0821 1.7616 +42519TIP3 H239165 2.714 5.380 20.626 -1.0832 -0.4574 1.1032 +42520TIP3 OH239166 3.379 0.643 0.427 0.2175 -0.6969 -0.0549 +42520TIP3 H139167 3.363 0.705 0.356 2.6318 -0.8047 -0.7848 +42520TIP3 H239168 3.346 0.559 0.394 -3.4924 0.0811 1.1151 +42521TIP3 OH239169 8.072 3.989 21.914 0.1512 0.6961 0.4908 +42521TIP3 H139170 8.055 4.075 21.953 -1.4018 0.8146 -0.3801 +42521TIP3 H239171 7.988 3.963 21.876 0.7753 -0.9150 0.1563 +42522TIP3 OH239172 10.683 3.582 21.030 0.1263 0.2204 0.1365 +42522TIP3 H139173 10.767 3.569 21.074 -0.1952 -1.1659 0.3920 +42522TIP3 H239174 10.706 3.591 20.938 0.4580 -2.3985 -0.1168 +42523TIP3 OH239175 5.815 2.499 0.842 -0.2507 0.1989 0.2181 +42523TIP3 H139176 5.871 2.568 0.806 -1.3176 0.7526 -0.4601 +42523TIP3 H239177 5.857 2.473 0.923 -0.5810 2.7615 1.3221 +42524TIP3 OH239178 2.376 10.781 0.851 -0.1864 -0.2314 0.2032 +42524TIP3 H139179 2.426 10.706 0.817 -2.1161 -2.8270 2.6528 +42524TIP3 H239180 2.412 10.795 0.939 -0.8319 0.7651 0.3155 +42525TIP3 OH239181 3.285 4.985 0.305 -0.2321 -0.0169 -0.5681 +42525TIP3 H139182 3.309 5.073 0.334 -1.2884 -0.2504 1.1630 +42525TIP3 H239183 3.326 4.976 0.219 1.7960 1.3177 0.1831 +42526TIP3 OH239184 8.806 8.696 22.666 -0.1888 -0.0189 0.0076 +42526TIP3 H139185 8.888 8.649 22.649 0.0531 0.5940 -0.5552 +42526TIP3 H239186 8.816 8.729 22.755 -0.1196 -0.5371 0.1974 +42527TIP3 OH239187 1.258 4.928 0.945 -0.2908 -0.0585 0.6262 +42527TIP3 H139188 1.269 5.023 0.934 -0.0115 -0.2444 -0.8822 +42527TIP3 H239189 1.183 4.920 1.003 -0.7387 1.1013 0.2479 +42528TIP3 OH239190 0.998 6.855 23.232 -0.1329 -0.0336 -0.5991 +42528TIP3 H139191 1.069 6.791 23.230 0.9350 1.1225 -1.0679 +42528TIP3 H239192 0.939 6.824 23.301 0.6727 -1.1797 -0.4117 +42529TIP3 OH239193 8.968 7.930 21.417 0.3868 0.0374 -0.2357 +42529TIP3 H139194 8.877 7.927 21.447 0.1937 -2.6491 -0.8322 +42529TIP3 H239195 8.967 7.992 21.344 -1.3409 -1.0373 -1.1970 +42530TIP3 OH239196 4.971 10.013 4.071 -0.0651 -0.1272 0.1896 +42530TIP3 H139197 4.903 10.072 4.039 0.0216 0.0135 0.2621 +42530TIP3 H239198 4.966 10.018 4.166 0.8035 0.7761 0.2054 +42531TIP3 OH239199 3.634 6.854 2.918 -0.0937 -0.0005 -0.1896 +42531TIP3 H139200 3.722 6.819 2.930 0.2485 1.5223 2.3598 +42531TIP3 H239201 3.641 6.911 2.842 0.5208 -1.5422 -1.3527 +42532TIP3 OH239202 8.389 4.971 1.493 0.1098 -0.3178 -0.5893 +42532TIP3 H139203 8.333 4.907 1.536 -0.7163 0.7991 0.0540 +42532TIP3 H239204 8.335 5.050 1.487 1.5724 0.7664 -0.0727 +42533TIP3 OH239205 8.461 0.322 21.505 0.1334 0.5291 -0.8969 +42533TIP3 H139206 8.382 0.309 21.558 1.2547 0.5500 0.8225 +42533TIP3 H239207 8.532 0.328 21.568 1.1458 4.1640 -2.1211 +42534TIP3 OH239208 8.047 9.515 22.269 0.0628 0.6507 -0.1630 +42534TIP3 H139209 7.964 9.472 22.246 -0.6463 1.7804 0.2171 +42534TIP3 H239210 8.113 9.464 22.223 -0.4642 -2.2493 1.9812 +42535TIP3 OH239211 7.649 3.969 3.072 0.8123 0.2914 -0.1907 +42535TIP3 H139212 7.670 3.922 3.153 -2.0058 0.0740 0.5394 +42535TIP3 H239213 7.630 3.900 3.008 -2.3471 0.2346 0.6075 +42536TIP3 OH239214 11.153 11.594 21.347 0.6130 0.3250 -0.0023 +42536TIP3 H139215 11.168 11.596 21.442 -0.4478 1.9021 0.1838 +42536TIP3 H239216 11.228 11.641 21.311 -0.8234 3.2338 0.4557 +42537TIP3 OH239217 11.591 8.616 3.998 0.1535 0.4294 0.0690 +42537TIP3 H139218 11.514 8.575 4.038 0.1509 0.0868 -0.2816 +42537TIP3 H239219 11.663 8.557 4.021 -0.1878 -1.1084 -2.4056 +42538TIP3 OH239220 6.675 0.872 20.781 -0.2949 0.3202 -0.1734 +42538TIP3 H139221 6.589 0.881 20.822 0.0561 2.1454 0.2140 +42538TIP3 H239222 6.738 0.880 20.852 0.2293 -0.9626 -0.4584 +42539TIP3 OH239223 8.132 0.712 21.454 0.0592 -0.4996 0.2287 +42539TIP3 H139224 8.131 0.787 21.513 -1.1753 -0.2707 -0.0371 +42539TIP3 H239225 8.202 0.656 21.486 0.0283 0.0661 1.3340 +42540TIP3 OH239226 4.778 8.676 4.413 0.2602 0.1243 0.1495 +42540TIP3 H139227 4.786 8.718 4.499 -0.4747 -1.7053 1.1641 +42540TIP3 H239228 4.684 8.672 4.397 0.3629 -0.2360 -0.3722 +42541TIP3 OH239229 3.040 3.590 1.091 -0.2435 0.4583 0.3959 +42541TIP3 H139230 3.063 3.637 1.011 -0.4510 -1.6311 -0.9469 +42541TIP3 H239231 2.958 3.545 1.071 -0.2759 -0.1444 1.7704 +42542TIP3 OH239232 9.757 6.241 3.401 -0.0827 -0.4135 0.1390 +42542TIP3 H139233 9.721 6.221 3.488 0.2866 -3.0582 -0.2309 +42542TIP3 H239234 9.684 6.277 3.352 -0.7382 -0.4710 1.0510 +42543TIP3 OH239235 3.453 4.385 3.218 -0.0020 0.4328 -0.3253 +42543TIP3 H139236 3.452 4.290 3.227 0.1038 0.1854 -2.5427 +42543TIP3 H239237 3.361 4.410 3.218 -0.0946 0.1254 -1.4740 +42544TIP3 OH239238 9.207 10.465 20.286 -0.4900 -0.0337 -0.1776 +42544TIP3 H139239 9.213 10.533 20.219 0.4393 0.2066 0.1278 +42544TIP3 H239240 9.238 10.508 20.366 -0.4204 -0.6647 0.1405 +42545TIP3 OH239241 7.095 11.317 22.909 0.5994 0.4572 -0.4981 +42545TIP3 H139242 7.180 11.273 22.917 -0.0802 -1.0702 -1.4273 +42545TIP3 H239243 7.117 11.410 22.906 2.0745 0.2646 1.6271 +42546TIP3 OH239244 0.371 3.188 20.063 0.1601 0.2002 -0.6870 +42546TIP3 H139245 0.463 3.182 20.088 0.0097 -0.6710 -0.2933 +42546TIP3 H239246 0.341 3.271 20.099 -0.0169 -0.9295 1.9660 +42547TIP3 OH239247 7.759 0.212 23.302 0.3805 -0.2592 0.7828 +42547TIP3 H139248 7.766 0.117 23.305 1.0491 -0.1935 1.3469 +42547TIP3 H239249 7.747 0.239 23.393 0.7373 0.2364 0.6912 +42548TIP3 OH239250 8.045 9.042 21.591 0.3838 -0.1282 0.4333 +42548TIP3 H139251 8.096 8.969 21.626 -0.1767 -1.9728 -2.2943 +42548TIP3 H239252 7.954 9.013 21.598 0.2135 -0.2718 -1.7232 +42549TIP3 OH239253 0.709 3.532 19.945 -0.5556 0.0091 0.1746 +42549TIP3 H139254 0.730 3.551 19.854 -1.3757 -1.2029 -0.2907 +42549TIP3 H239255 0.790 3.550 19.993 0.7397 -1.9483 -1.1668 +42550TIP3 OH239256 1.337 0.749 3.035 -0.2980 -0.1627 0.1977 +42550TIP3 H139257 1.252 0.794 3.032 -1.1322 -1.6229 0.7380 +42550TIP3 H239258 1.360 0.735 2.944 -0.4530 0.5682 0.0414 +42551TIP3 OH239259 4.000 3.274 21.001 0.2647 -0.1679 -0.4921 +42551TIP3 H139260 3.975 3.230 21.083 -1.3122 0.0829 -0.7968 +42551TIP3 H239261 3.984 3.367 21.018 0.4896 -0.0553 -0.8928 +42552TIP3 OH239262 0.075 6.825 0.969 0.7754 0.1016 -0.3948 +42552TIP3 H139263 -0.016 6.851 0.954 0.4042 2.4537 4.0617 +42552TIP3 H239264 0.069 6.751 1.029 1.7707 0.0847 -0.2987 +42553TIP3 OH239265 7.385 11.492 22.715 -0.4531 0.7808 -0.4105 +42553TIP3 H139266 7.401 11.585 22.699 0.3621 0.9737 1.2748 +42553TIP3 H239267 7.292 11.486 22.738 -0.6339 1.0937 -1.0578 +42554TIP3 OH239268 7.053 5.392 22.177 0.5344 -0.0275 -0.5307 +42554TIP3 H139269 7.046 5.334 22.253 0.7192 0.1005 -0.4151 +42554TIP3 H239270 7.030 5.337 22.102 0.2940 -0.1404 -0.3762 +42555TIP3 OH239271 9.452 1.927 2.283 0.8789 -0.1165 -0.2478 +42555TIP3 H139272 9.462 1.840 2.245 0.0197 -0.2020 -0.2988 +42555TIP3 H239273 9.506 1.925 2.362 -0.1300 -1.1391 0.4461 +42556TIP3 OH239274 3.377 0.905 23.347 -0.0797 0.2464 0.6071 +42556TIP3 H139275 3.379 0.822 23.393 0.5638 0.0377 0.2103 +42556TIP3 H239276 3.423 0.889 23.265 -1.3144 0.5771 -0.1902 +42557TIP3 OH239277 1.723 4.745 0.734 0.1118 -0.1428 0.1142 +42557TIP3 H139278 1.797 4.685 0.722 -0.7914 -1.0569 -1.2143 +42557TIP3 H239279 1.722 4.764 0.827 0.7558 -1.8106 0.5016 +42558TIP3 OH239280 4.793 4.662 23.449 -0.3306 0.2886 -0.3395 +42558TIP3 H139281 4.825 4.583 23.407 -1.6615 -0.7479 0.5158 +42558TIP3 H239282 4.855 4.679 23.519 -0.8335 -0.8814 0.4133 +42559TIP3 OH239283 9.970 1.124 2.401 0.3294 0.1883 0.0491 +42559TIP3 H139284 9.886 1.169 2.389 -0.2078 -0.7818 0.0129 +42559TIP3 H239285 9.948 1.031 2.394 1.2553 -0.1214 1.0040 +42560TIP3 OH239286 4.075 6.482 20.874 0.1018 -0.0553 0.4246 +42560TIP3 H139287 4.043 6.565 20.839 0.4941 -0.2855 -0.5193 +42560TIP3 H239288 4.163 6.501 20.906 0.8358 -0.4459 -1.2833 +42561TIP3 OH239289 0.961 5.372 19.808 -0.2202 -0.1103 0.2280 +42561TIP3 H139290 0.947 5.368 19.714 0.6239 1.1964 0.0220 +42561TIP3 H239291 1.056 5.380 19.817 -0.4306 1.8355 1.0921 +42562TIP3 OH239292 9.964 8.531 22.749 0.1412 -0.1646 0.3719 +42562TIP3 H139293 9.976 8.506 22.658 -1.7357 -0.1780 0.0859 +42562TIP3 H239294 9.929 8.453 22.791 -1.2207 0.5091 0.5499 +42563TIP3 OH239295 1.337 6.993 20.033 -0.0241 0.0332 0.2726 +42563TIP3 H139296 1.293 6.908 20.031 0.1792 -0.1119 1.5331 +42563TIP3 H239297 1.373 7.003 19.945 2.1026 -2.3073 0.7847 +42564TIP3 OH239298 0.805 11.171 20.882 -0.1487 0.2977 0.5905 +42564TIP3 H139299 0.815 11.239 20.948 2.3892 -0.5197 1.1437 +42564TIP3 H239300 0.844 11.209 20.803 0.0115 -0.0210 0.5159 +42565TIP3 OH239301 5.443 3.729 0.496 0.2010 0.2387 0.3665 +42565TIP3 H139302 5.391 3.720 0.576 -0.5974 -0.6910 -0.2356 +42565TIP3 H239303 5.379 3.741 0.426 0.8665 0.4888 -0.2167 +42566TIP3 OH239304 3.043 6.243 23.415 0.6716 0.3540 -0.0190 +42566TIP3 H139305 3.091 6.310 23.463 1.4550 0.4489 -0.9087 +42566TIP3 H239306 3.094 6.230 23.335 -0.1883 -0.3504 -0.4643 +42567TIP3 OH239307 5.626 1.870 20.390 0.3994 0.1362 -0.7133 +42567TIP3 H139308 5.691 1.802 20.404 -1.4413 -1.8481 -1.2151 +42567TIP3 H239309 5.630 1.925 20.468 0.6403 -1.7072 0.6220 +42568TIP3 OH239310 5.661 4.678 5.171 0.2136 -0.2249 -0.8772 +42568TIP3 H139311 5.692 4.594 5.138 -0.6678 -1.5111 1.3180 +42568TIP3 H239312 5.572 4.660 5.201 0.3118 1.2648 0.4345 +42569TIP3 OH239313 10.957 0.221 22.425 0.3268 0.2150 0.3789 +42569TIP3 H139314 10.980 0.161 22.497 -1.6582 0.4871 1.3152 +42569TIP3 H239315 11.034 0.277 22.415 1.4478 -1.1953 0.8551 +42570TIP3 OH239316 5.172 6.548 21.570 -0.2092 -0.0407 0.2776 +42570TIP3 H139317 5.230 6.592 21.507 -0.3818 0.5156 0.5054 +42570TIP3 H239318 5.084 6.562 21.534 -0.4617 1.6474 1.4396 +42571TIP3 OH239319 11.523 5.504 0.733 -0.7351 0.2691 -0.4390 +42571TIP3 H139320 11.509 5.537 0.822 1.2894 -2.0306 0.8313 +42571TIP3 H239321 11.451 5.443 0.718 1.1004 -2.6086 1.4512 +42572TIP3 OH239322 4.720 9.716 2.299 0.5687 0.1460 -0.0738 +42572TIP3 H139323 4.761 9.793 2.340 -0.1881 0.3785 0.2766 +42572TIP3 H239324 4.757 9.714 2.211 1.8376 -0.0571 0.4377 +42573TIP3 OH239325 0.844 10.042 0.809 0.0366 0.0697 -0.2345 +42573TIP3 H139326 0.803 10.079 0.731 0.4726 1.0399 -0.0168 +42573TIP3 H239327 0.926 10.004 0.777 0.7991 1.5246 -0.0893 +42574TIP3 OH239328 11.522 8.248 20.621 0.5007 -0.3751 0.4973 +42574TIP3 H139329 11.499 8.336 20.650 -0.2781 -0.4150 0.0137 +42574TIP3 H239330 11.591 8.261 20.556 -0.2620 -0.0564 -0.2600 +42575TIP3 OH239331 3.832 2.132 2.933 0.1494 0.3375 0.5284 +42575TIP3 H139332 3.850 2.109 2.841 -0.5943 0.5999 0.3070 +42575TIP3 H239333 3.774 2.063 2.963 1.4185 -0.4710 1.2177 +42576TIP3 OH239334 7.845 8.831 19.911 -0.4401 -0.2447 -0.0758 +42576TIP3 H139335 7.786 8.770 19.866 0.2605 -1.0663 0.1060 +42576TIP3 H239336 7.836 8.912 19.861 -1.4164 -0.4721 -0.2994 +42577TIP3 OH239337 1.248 0.678 0.767 -0.0372 -0.3727 -0.2886 +42577TIP3 H139338 1.176 0.659 0.706 -1.0029 -0.1064 0.7394 +42577TIP3 H239339 1.303 0.600 0.764 0.3429 -0.0846 -2.0320 +42578TIP3 OH239340 3.978 3.056 2.006 0.0419 0.2856 0.2080 +42578TIP3 H139341 3.910 2.993 2.029 0.9409 -0.7339 0.1545 +42578TIP3 H239342 3.942 3.105 1.932 0.6316 -2.5497 -2.1330 +42579TIP3 OH239343 0.488 2.640 2.190 -0.1986 0.0332 0.1777 +42579TIP3 H139344 0.475 2.567 2.251 -0.6725 -0.7217 -0.7900 +42579TIP3 H239345 0.530 2.708 2.242 -3.2679 0.5952 2.1348 +42580TIP3 OH239346 5.870 7.271 20.376 0.3665 -0.0762 0.6693 +42580TIP3 H139347 5.939 7.336 20.391 -0.7296 1.3644 -0.1375 +42580TIP3 H239348 5.867 7.219 20.456 0.8153 1.3533 1.6615 +42581TIP3 OH239349 5.856 10.493 21.565 0.5500 -0.2862 -0.5909 +42581TIP3 H139350 5.845 10.455 21.652 -0.5029 2.4364 0.5947 +42581TIP3 H239351 5.948 10.519 21.561 0.6702 -0.6838 -0.4236 +42582TIP3 OH239352 0.210 3.763 2.453 0.0433 -0.3682 -0.3913 +42582TIP3 H139353 0.162 3.773 2.371 0.2086 -0.3565 -0.4873 +42582TIP3 H239354 0.201 3.670 2.475 -1.9412 0.0334 0.7792 +42583TIP3 OH239355 9.135 4.980 3.213 -0.2308 -0.7188 -0.5625 +42583TIP3 H139356 9.089 4.941 3.138 -1.8297 -0.2400 0.1066 +42583TIP3 H239357 9.148 5.071 3.188 -2.1333 -0.1605 0.2585 +42584TIP3 OH239358 11.673 2.874 23.173 -0.3614 -0.1372 0.4380 +42584TIP3 H139359 11.631 2.907 23.252 0.1323 1.0913 0.2223 +42584TIP3 H239360 11.766 2.895 23.185 -0.2547 -0.1030 -0.3793 +42585TIP3 OH239361 3.211 1.977 20.318 -0.5925 0.0094 -0.4655 +42585TIP3 H139362 3.250 2.064 20.328 0.6594 -0.6593 0.9235 +42585TIP3 H239363 3.231 1.933 20.401 -0.9811 -1.6922 -1.2422 +42586TIP3 OH239364 3.302 1.112 2.159 -0.1276 -0.0916 -0.3589 +42586TIP3 H139365 3.245 1.154 2.223 -1.6722 -0.4334 -1.4462 +42586TIP3 H239366 3.251 1.036 2.129 0.7799 -0.2421 -1.5740 +42587TIP3 OH239367 10.525 7.934 4.472 0.0272 0.1117 -0.6787 +42587TIP3 H139368 10.513 7.843 4.445 -0.7416 -0.0325 0.0805 +42587TIP3 H239369 10.461 7.984 4.421 -0.3687 0.0511 -0.2527 +42588TIP3 OH239370 1.323 2.909 21.022 -0.6833 0.2372 -0.1934 +42588TIP3 H139371 1.281 2.826 21.045 0.8322 -0.0215 1.9558 +42588TIP3 H239372 1.280 2.973 21.078 -1.6065 0.8928 -1.5974 +42589TIP3 OH239373 9.470 1.659 22.941 0.1009 -0.4015 -0.1706 +42589TIP3 H139374 9.376 1.641 22.941 0.3147 -1.6106 -0.2933 +42589TIP3 H239375 9.507 1.589 22.887 1.1425 -0.3377 0.4408 +42590TIP3 OH239376 6.684 9.468 20.806 0.5226 -0.6498 -0.2548 +42590TIP3 H139377 6.601 9.420 20.807 0.4534 -0.5388 -0.5115 +42590TIP3 H239378 6.666 9.548 20.856 0.4496 -0.5885 -0.3765 +42591TIP3 OH239379 4.825 7.852 2.109 0.1946 -0.3853 -0.9544 +42591TIP3 H139380 4.737 7.816 2.119 1.2826 -3.3708 -1.0819 +42591TIP3 H239381 4.813 7.947 2.117 -2.6028 -0.8038 2.0530 +42592TIP3 OH239382 8.211 2.092 3.334 0.3198 -0.4501 -0.4046 +42592TIP3 H139383 8.180 2.025 3.395 0.6750 -1.0927 -0.9124 +42592TIP3 H239384 8.231 2.044 3.254 0.5431 0.2754 -0.7948 +42593TIP3 OH239385 9.929 2.272 0.129 0.5657 0.4583 0.0223 +42593TIP3 H139386 9.944 2.345 0.070 1.3847 -0.5982 -1.1340 +42593TIP3 H239387 10.016 2.238 0.148 0.1684 -0.5463 0.1115 +42594TIP3 OH239388 3.794 8.355 3.299 0.1845 0.0833 0.1518 +42594TIP3 H139389 3.882 8.362 3.338 0.6532 0.0580 -0.8591 +42594TIP3 H239390 3.759 8.443 3.304 0.9637 0.4825 -0.9696 +42595TIP3 OH239391 7.316 2.162 3.416 -0.3089 -0.0095 0.8735 +42595TIP3 H139392 7.243 2.156 3.354 -0.2471 0.7782 0.7168 +42595TIP3 H239393 7.394 2.146 3.364 -0.1505 1.8353 0.4695 +42596TIP3 OH239394 8.527 10.880 1.539 0.0132 0.5513 -0.1072 +42596TIP3 H139395 8.522 10.973 1.558 -0.2056 0.4681 0.2557 +42596TIP3 H239396 8.492 10.871 1.451 -0.9239 0.6936 0.2342 +42597TIP3 OH239397 9.028 5.676 22.550 0.4341 0.0208 -0.1759 +42597TIP3 H139398 8.943 5.711 22.521 0.7212 2.6061 1.7540 +42597TIP3 H239399 9.008 5.588 22.581 -1.0301 -0.3730 -2.0187 +42598TIP3 OH239400 5.844 6.795 19.409 0.0843 0.1461 -0.6412 +42598TIP3 H139401 5.842 6.886 19.438 0.2177 0.4338 -1.5126 +42598TIP3 H239402 5.753 6.773 19.391 0.1655 0.4637 -1.4851 +42599TIP3 OH239403 11.505 7.286 0.086 -0.0953 -0.4606 0.6251 +42599TIP3 H139404 11.540 7.357 0.032 -1.7964 -0.4630 -0.5178 +42599TIP3 H239405 11.464 7.226 0.025 -2.2896 -0.3534 1.9002 +42600TIP3 OH239406 2.712 10.244 20.731 0.4296 0.1329 0.7021 +42600TIP3 H139407 2.650 10.206 20.670 -0.6663 1.1247 1.1543 +42600TIP3 H239408 2.699 10.339 20.723 2.3619 0.4209 0.3274 +42601TIP3 OH239409 9.015 1.326 2.617 -0.1949 -0.1354 0.4174 +42601TIP3 H139410 8.946 1.270 2.651 -0.6957 -0.3053 -0.8169 +42601TIP3 H239411 8.975 1.370 2.541 0.7074 0.6037 0.3532 +42602TIP3 OH239412 6.356 6.069 2.328 -0.2973 0.3610 0.5248 +42602TIP3 H139413 6.418 6.044 2.396 -0.4420 -0.3570 0.4009 +42602TIP3 H239414 6.396 6.146 2.286 0.5835 -0.1857 0.3442 +42603TIP3 OH239415 11.226 3.027 22.379 -0.1587 0.4120 0.1913 +42603TIP3 H139416 11.163 3.098 22.394 0.4884 1.2110 -0.7802 +42603TIP3 H239417 11.172 2.950 22.361 -0.9031 0.2897 2.6350 +42604TIP3 OH239418 6.553 7.887 23.500 -0.0187 0.3630 -0.0954 +42604TIP3 H139419 6.502 7.809 23.480 0.1169 0.5058 -1.0419 +42604TIP3 H239420 6.615 7.859 23.567 0.5603 -0.5662 -0.9884 +42605TIP3 OH239421 7.337 6.705 22.814 0.0910 -0.5792 -0.5871 +42605TIP3 H139422 7.355 6.704 22.908 -1.5579 -0.1182 -0.2308 +42605TIP3 H239423 7.408 6.757 22.776 -0.3726 1.0693 0.6957 +42606TIP3 OH239424 11.622 10.723 20.989 0.1893 0.1900 0.0195 +42606TIP3 H139425 11.636 10.675 21.070 1.9561 0.2363 -0.2229 +42606TIP3 H239426 11.557 10.790 21.012 0.6333 0.1788 1.3848 +42607TIP3 OH239427 6.065 6.901 21.934 0.7450 0.0431 0.5443 +42607TIP3 H139428 6.043 6.979 21.883 2.0557 1.0844 1.4781 +42607TIP3 H239429 6.080 6.833 21.869 0.9245 0.9358 -0.3715 +42608TIP3 OH239430 8.248 4.479 0.372 -0.2968 0.0046 -0.0038 +42608TIP3 H139431 8.267 4.571 0.355 -0.6333 0.1973 0.6219 +42608TIP3 H239432 8.327 4.446 0.414 -0.3348 0.1203 0.1615 +42609TIP3 OH239433 7.188 1.726 22.866 -0.0295 0.1882 0.4267 +42609TIP3 H139434 7.123 1.730 22.796 -0.1111 3.2080 0.5662 +42609TIP3 H239435 7.272 1.746 22.823 0.0629 1.0835 0.9876 +42610TIP3 OH239436 8.444 9.788 21.579 -0.1335 -0.2650 -0.3636 +42610TIP3 H139437 8.429 9.743 21.662 0.2337 1.4322 0.6695 +42610TIP3 H239438 8.356 9.813 21.549 -0.2246 -0.3841 -0.1990 +42611TIP3 OH239439 11.211 3.232 0.900 0.3834 -0.0793 0.0179 +42611TIP3 H139440 11.156 3.162 0.867 -0.0464 0.7862 -1.1495 +42611TIP3 H239441 11.263 3.191 0.969 -1.7550 -0.8976 1.2300 +42612TIP3 OH239442 10.202 1.953 20.645 0.1386 -0.2907 -0.2165 +42612TIP3 H139443 10.162 1.994 20.567 -0.8289 -0.1002 0.3634 +42612TIP3 H239444 10.203 2.023 20.710 0.2297 -0.6686 0.1898 +42613TIP3 OH239445 11.276 7.867 3.378 0.0439 -0.0886 0.0089 +42613TIP3 H139446 11.353 7.923 3.377 0.5326 -0.7327 -1.2585 +42613TIP3 H239447 11.299 7.794 3.320 -0.7665 -1.3287 1.1908 +42614TIP3 OH239448 11.522 6.763 20.057 -0.4693 0.5876 -0.3205 +42614TIP3 H139449 11.458 6.710 20.104 0.3056 0.9540 1.2260 +42614TIP3 H239450 11.470 6.826 20.008 -1.3198 0.0770 -0.0968 +42615TIP3 OH239451 7.985 5.146 2.701 -0.7711 -0.1269 -0.0090 +42615TIP3 H139452 8.012 5.104 2.619 -1.4463 -3.3564 1.2499 +42615TIP3 H239453 7.988 5.075 2.765 -0.8193 2.1460 2.6698 +42616TIP3 OH239454 4.601 6.648 2.852 0.1908 -0.5863 -0.2673 +42616TIP3 H139455 4.692 6.678 2.860 0.6826 -2.2287 0.6727 +42616TIP3 H239456 4.588 6.638 2.758 1.5472 -1.8815 -0.3628 +42617TIP3 OH239457 9.049 2.247 21.213 -0.2271 -0.3228 -0.3994 +42617TIP3 H139458 9.080 2.292 21.291 2.4018 -1.4413 -0.6839 +42617TIP3 H239459 8.995 2.311 21.167 -0.3408 0.9417 1.4177 +42618TIP3 OH239460 4.859 4.259 6.543 0.6530 -0.7155 0.2030 +42618TIP3 H139461 4.812 4.177 6.557 0.6264 -0.7256 0.0582 +42618TIP3 H239462 4.838 4.312 6.620 1.7151 -1.3293 0.9282 +42619TIP3 OH239463 10.141 0.313 3.011 -0.1578 0.1494 0.3167 +42619TIP3 H139464 10.219 0.332 2.958 -0.6036 -2.4154 -1.4345 +42619TIP3 H239465 10.068 0.343 2.957 -0.5311 -0.3284 0.5550 +42620TIP3 OH239466 3.534 5.879 21.983 -0.1878 0.5133 0.5788 +42620TIP3 H139467 3.566 5.872 22.073 -2.1995 -0.8942 1.2627 +42620TIP3 H239468 3.447 5.918 21.991 0.4990 2.6333 -1.0421 +42621TIP3 OH239469 3.199 1.164 1.743 0.6753 0.9057 0.5008 +42621TIP3 H139470 3.174 1.077 1.776 -0.1491 1.1043 0.4222 +42621TIP3 H239471 3.117 1.201 1.710 0.7186 2.3037 1.8741 +42622TIP3 OH239472 1.235 4.595 3.503 0.1047 -0.4457 0.8085 +42622TIP3 H139473 1.316 4.589 3.553 -0.9888 -1.8294 2.5578 +42622TIP3 H239474 1.181 4.657 3.553 -0.8540 -1.5445 1.1939 +42623TIP3 OH239475 9.359 4.244 22.823 -0.3259 -0.1493 0.0277 +42623TIP3 H139476 9.435 4.190 22.802 1.2969 1.6687 0.8986 +42623TIP3 H239477 9.309 4.248 22.741 1.5338 0.1447 -1.1634 +42624TIP3 OH239478 10.996 9.987 1.108 -0.3794 -0.3367 -0.5661 +42624TIP3 H139479 11.012 9.945 1.023 0.2827 1.8103 -1.5819 +42624TIP3 H239480 11.015 9.919 1.172 -3.2361 -2.8271 -2.0973 +42625TIP3 OH239481 10.231 5.908 22.125 0.2834 0.1205 0.2646 +42625TIP3 H139482 10.212 5.922 22.032 0.3577 -1.9907 -0.1306 +42625TIP3 H239483 10.154 5.861 22.158 2.1671 -3.4779 0.0188 +42626TIP3 OH239484 8.598 1.487 2.692 -0.2802 0.5041 -0.1616 +42626TIP3 H139485 8.528 1.473 2.628 0.1444 0.1244 -0.5510 +42626TIP3 H239486 8.578 1.428 2.764 -0.2965 0.3068 -0.3280 +42627TIP3 OH239487 5.088 2.965 20.703 0.2698 0.1896 -0.4273 +42627TIP3 H139488 5.028 2.907 20.748 -0.4526 1.1360 -0.1316 +42627TIP3 H239489 5.034 3.039 20.675 1.3274 1.1876 0.0739 +42628TIP3 OH239490 9.853 2.163 20.260 -0.2369 0.0755 -0.0014 +42628TIP3 H139491 9.904 2.149 20.180 2.3047 -1.7956 1.7948 +42628TIP3 H239492 9.770 2.120 20.243 0.1427 -0.0765 -1.7219 +42629TIP3 OH239493 5.334 9.479 0.671 0.2124 -0.0937 -0.2820 +42629TIP3 H139494 5.258 9.524 0.708 0.5654 0.9351 -0.7630 +42629TIP3 H239495 5.339 9.510 0.580 -0.7577 -2.7175 -1.3224 +42630TIP3 OH239496 0.870 0.140 23.465 -0.0636 0.2354 -0.4913 +42630TIP3 H139497 0.914 0.219 23.434 0.2654 0.1070 -0.3627 +42630TIP3 H239498 0.872 0.147 23.561 1.2470 -0.5935 -0.4296 +42631TIP3 OH239499 5.314 1.629 1.562 0.3066 0.7661 -0.5278 +42631TIP3 H139500 5.303 1.571 1.486 0.9846 1.0753 -0.8738 +42631TIP3 H239501 5.329 1.715 1.524 0.1863 1.0064 -0.0285 +42632TIP3 OH239502 8.320 8.171 19.430 0.5987 0.3721 -0.1922 +42632TIP3 H139503 8.266 8.093 19.446 2.2326 -0.5905 1.0614 +42632TIP3 H239504 8.277 8.241 19.478 -0.7002 0.1719 -1.0341 +42633TIP3 OH239505 7.085 8.153 20.800 -0.1030 0.4291 -0.0349 +42633TIP3 H139506 7.014 8.163 20.737 0.9492 1.6923 -1.0883 +42633TIP3 H239507 7.158 8.120 20.749 -0.0464 -1.3913 1.1477 +42634TIP3 OH239508 8.697 2.141 21.356 -0.3308 -0.3767 -0.0983 +42634TIP3 H139509 8.663 2.054 21.334 -1.6638 0.0937 0.0114 +42634TIP3 H239510 8.751 2.127 21.434 0.1845 -1.2263 -0.5848 +42635TIP3 OH239511 3.977 10.018 3.394 0.8988 0.3327 -0.1494 +42635TIP3 H139512 4.037 9.949 3.424 1.3299 0.2547 -1.1501 +42635TIP3 H239513 4.033 10.080 3.347 0.4235 1.0757 0.2577 +42636TIP3 OH239514 8.956 11.046 23.314 0.2080 -0.2732 0.2129 +42636TIP3 H139515 8.939 10.955 23.337 -1.3706 0.6409 3.2792 +42636TIP3 H239516 8.905 11.062 23.235 -1.0299 -1.5863 0.7067 +42637TIP3 OH239517 11.317 3.063 19.474 -0.6687 0.0624 0.0409 +42637TIP3 H139518 11.307 3.008 19.551 -2.3368 -0.7722 -0.7138 +42637TIP3 H239519 11.361 3.141 19.506 -1.9873 0.0831 2.0221 +42638TIP3 OH239520 4.495 4.489 21.601 -0.0089 0.4740 -0.4072 +42638TIP3 H139521 4.466 4.449 21.519 1.1584 -1.4579 0.0478 +42638TIP3 H239522 4.503 4.416 21.662 -0.7136 1.8413 1.4216 +42639TIP3 OH239523 2.908 4.441 21.996 -0.1258 0.2715 -0.2211 +42639TIP3 H139524 2.906 4.409 22.087 -0.7322 0.3152 -0.2126 +42639TIP3 H239525 2.889 4.363 21.944 0.6283 0.1649 -0.3375 +42640TIP3 OH239526 4.982 4.283 2.731 -0.0405 0.1701 -0.0323 +42640TIP3 H139527 5.032 4.202 2.731 1.7131 1.1869 0.5479 +42640TIP3 H239528 4.921 4.274 2.804 1.0839 -0.1019 0.8984 +42641TIP3 OH239529 5.283 6.680 3.709 -0.3741 0.0202 0.3453 +42641TIP3 H139530 5.361 6.686 3.655 -1.1484 2.0885 -0.6769 +42641TIP3 H239531 5.315 6.695 3.798 0.4175 0.8967 -0.0659 +42642TIP3 OH239532 10.894 5.987 20.792 -0.1130 -0.1300 0.2648 +42642TIP3 H139533 10.928 5.990 20.881 -1.0986 -1.0014 0.6847 +42642TIP3 H239534 10.802 5.964 20.801 -0.0341 -1.0807 -1.0227 +42643TIP3 OH239535 2.783 8.533 22.710 -0.0340 0.3825 -0.4178 +42643TIP3 H139536 2.851 8.468 22.691 0.1399 1.1820 -2.7890 +42643TIP3 H239537 2.704 8.481 22.728 0.5310 -0.4913 -0.3943 +42644TIP3 OH239538 5.331 10.464 2.051 -0.2327 -0.1234 -0.5352 +42644TIP3 H139539 5.380 10.542 2.080 -1.1811 0.0262 0.7676 +42644TIP3 H239540 5.271 10.497 1.985 -1.3795 0.5122 0.7655 +42645TIP3 OH239541 0.329 7.881 0.465 -0.7356 -0.1489 0.3532 +42645TIP3 H139542 0.336 7.888 0.560 1.2223 -0.5353 0.2578 +42645TIP3 H239543 0.354 7.791 0.445 -0.5158 0.1155 -0.5903 +42646TIP3 OH239544 1.259 1.411 1.737 0.0199 0.2697 0.3501 +42646TIP3 H139545 1.171 1.393 1.768 -0.7376 1.1477 -1.1781 +42646TIP3 H239546 1.292 1.327 1.707 -0.4741 0.0274 0.4731 +42647TIP3 OH239547 11.545 6.038 19.378 0.7407 0.2927 0.2046 +42647TIP3 H139548 11.531 6.133 19.375 -3.3850 -0.1146 1.4427 +42647TIP3 H239549 11.527 6.014 19.469 2.3147 -1.6736 0.0634 +42648TIP3 OH239550 9.889 0.991 2.682 -0.1046 0.3450 0.0817 +42648TIP3 H139551 9.945 0.999 2.605 -0.6295 0.7383 -0.2601 +42648TIP3 H239552 9.815 0.938 2.653 -0.3583 0.5859 0.2862 +42649TIP3 OH239553 0.011 0.443 22.617 0.2562 0.5602 1.0795 +42649TIP3 H139554 0.069 0.390 22.672 -0.0629 -1.4591 -0.4196 +42649TIP3 H239555 0.067 0.514 22.585 1.6338 -0.6807 0.6046 +42650TIP3 OH239556 2.248 4.535 0.901 -0.1744 -0.2075 0.3019 +42650TIP3 H139557 2.323 4.544 0.959 -0.4233 -0.1073 0.6134 +42650TIP3 H239558 2.172 4.542 0.959 -0.4775 1.7298 -0.2385 +42651TIP3 OH239559 9.258 0.900 23.370 -0.5069 -0.1311 -0.0339 +42651TIP3 H139560 9.291 0.812 23.349 -0.6065 -0.1234 -0.2246 +42651TIP3 H239561 9.257 0.902 23.466 0.9279 0.2024 -0.0059 +42652TIP3 OH239562 1.658 3.621 3.701 0.1893 -0.9212 0.0067 +42652TIP3 H139563 1.651 3.530 3.672 1.5206 -1.1442 0.3084 +42652TIP3 H239564 1.751 3.642 3.691 -0.1777 0.5845 -0.5521 +42653TIP3 OH239565 3.410 8.454 3.696 0.2216 -0.7075 0.4513 +42653TIP3 H139566 3.502 8.436 3.678 0.3765 1.0373 -0.7924 +42653TIP3 H239567 3.385 8.518 3.630 -1.1036 1.0174 2.4881 +42654TIP3 OH239568 10.138 3.846 2.980 0.3320 0.2462 -0.5575 +42654TIP3 H139569 10.197 3.888 3.043 -3.1887 3.4282 1.0382 +42654TIP3 H239570 10.160 3.888 2.897 0.2381 1.5555 0.0452 +42655TIP3 OH239571 0.373 9.240 1.673 0.1155 -0.3973 0.1478 +42655TIP3 H139572 0.362 9.230 1.578 1.2735 -1.1919 0.0803 +42655TIP3 H239573 0.426 9.319 1.682 0.4151 -0.5943 0.1102 +42656TIP3 OH239574 6.904 10.173 20.674 -0.3201 -1.1017 0.0909 +42656TIP3 H139575 6.885 10.260 20.711 -0.2902 -1.3387 0.6787 +42656TIP3 H239576 6.932 10.191 20.585 -3.4206 -0.7443 -0.9286 +42657TIP3 OH239577 8.693 6.082 3.791 -0.5054 0.7378 0.0761 +42657TIP3 H139578 8.779 6.077 3.832 -0.2213 1.9788 -0.3217 +42657TIP3 H239579 8.697 6.019 3.719 0.4208 1.4633 -0.5326 +42658TIP3 OH239580 4.463 8.309 2.812 0.2710 -0.0275 0.2539 +42658TIP3 H139581 4.484 8.360 2.890 0.5685 -0.8316 0.7029 +42658TIP3 H239582 4.470 8.372 2.740 -0.6166 0.8785 0.9241 +42659TIP3 OH239583 1.369 8.479 1.853 0.4716 -0.6452 -0.4745 +42659TIP3 H139584 1.305 8.547 1.873 -0.1000 -1.5337 0.8216 +42659TIP3 H239585 1.342 8.404 1.905 2.0451 -1.3450 -0.5986 +42660TIP3 OH239586 4.971 9.635 19.719 0.7637 0.3055 0.3448 +42660TIP3 H139587 5.054 9.622 19.764 1.3545 1.0021 -0.5061 +42660TIP3 H239588 4.929 9.706 19.768 0.9438 0.3628 0.4189 +42661TIP3 OH239589 4.096 8.442 20.395 0.1320 -0.1079 0.0193 +42661TIP3 H139590 4.078 8.360 20.350 1.8572 -0.6044 0.1944 +42661TIP3 H239591 4.009 8.482 20.406 -0.8790 -2.3488 0.8200 +42662TIP3 OH239592 6.433 4.468 20.764 -0.9624 0.7640 -0.7057 +42662TIP3 H139593 6.382 4.461 20.683 -1.7765 1.4395 -0.2681 +42662TIP3 H239594 6.524 4.476 20.735 -1.3025 1.6444 -1.5816 +42663TIP3 OH239595 7.636 7.848 21.864 -0.2665 0.5086 -0.0050 +42663TIP3 H139596 7.705 7.905 21.829 0.3687 2.2503 3.5566 +42663TIP3 H239597 7.598 7.899 21.936 -2.8168 -1.8735 0.5011 +42664TIP3 OH239598 5.356 5.427 2.386 0.0842 0.6245 -0.6511 +42664TIP3 H139599 5.316 5.506 2.424 0.4962 1.6221 -2.1689 +42664TIP3 H239600 5.329 5.430 2.294 1.5461 -0.0611 -1.1244 +42665TIP3 OH239601 4.077 4.829 20.163 -0.5082 -0.3004 -0.5806 +42665TIP3 H139602 4.026 4.884 20.104 0.0949 -0.3938 -1.1870 +42665TIP3 H239603 4.042 4.741 20.150 0.3435 -0.5099 -1.6187 +42666TIP3 OH239604 5.416 4.887 20.214 0.3155 -0.0621 -0.2101 +42666TIP3 H139605 5.323 4.903 20.200 0.3016 -1.1425 -1.5597 +42666TIP3 H239606 5.441 4.949 20.283 -1.0068 1.4645 -1.0265 +42667TIP3 OH239607 8.047 1.223 0.442 -0.0386 -0.0337 0.1023 +42667TIP3 H139608 8.089 1.267 0.368 -2.1898 0.6604 -0.7860 +42667TIP3 H239609 7.977 1.170 0.403 0.6829 -2.0765 1.4117 +42668TIP3 OH239610 9.843 2.951 23.535 -0.1890 0.3731 0.3753 +42668TIP3 H139611 9.889 2.898 23.470 0.2416 0.3917 0.6600 +42668TIP3 H239612 9.756 2.912 23.541 -0.9124 1.4966 -1.6046 +42669TIP3 OH239613 10.369 9.354 4.152 0.4426 0.1489 0.0696 +42669TIP3 H139614 10.378 9.449 4.143 -0.6657 0.5151 2.3359 +42669TIP3 H239615 10.366 9.338 4.246 -1.1850 -1.9471 -0.2641 +42670TIP3 OH239616 0.340 2.905 19.462 -0.5136 0.0474 0.2929 +42670TIP3 H139617 0.426 2.908 19.503 -0.7844 2.5842 0.8801 +42670TIP3 H239618 0.302 2.991 19.480 -2.5427 -0.4216 -1.3158 +42671TIP3 OH239619 3.628 0.547 23.175 -0.1656 -0.0629 -0.0572 +42671TIP3 H139620 3.641 0.458 23.141 -0.5535 -0.5288 0.9715 +42671TIP3 H239621 3.539 0.570 23.149 -0.4221 -0.3748 0.5275 +42672TIP3 OH239622 4.555 9.457 22.179 0.0806 0.0475 -0.0227 +42672TIP3 H139623 4.481 9.457 22.119 -0.9388 -0.7900 1.1825 +42672TIP3 H239624 4.516 9.444 22.266 1.4691 1.5047 0.8840 +42673TIP3 OH239625 9.545 5.239 21.780 0.0670 0.2419 -0.3099 +42673TIP3 H139626 9.534 5.224 21.686 1.9770 -1.1315 -0.3801 +42673TIP3 H239627 9.639 5.255 21.791 -0.1858 0.7685 1.3209 +42674TIP3 OH239628 9.795 2.095 0.693 0.5265 0.2601 0.8846 +42674TIP3 H139629 9.838 2.071 0.611 0.8589 0.0706 1.1116 +42674TIP3 H239630 9.717 2.039 0.698 0.2550 0.5950 0.4782 +42675TIP3 OH239631 6.714 6.057 3.967 -0.3546 -0.3368 -0.1073 +42675TIP3 H139632 6.641 5.997 3.953 -2.6038 2.0751 0.4422 +42675TIP3 H239633 6.754 6.067 3.881 -1.5853 -0.6726 -0.7399 +42676TIP3 OH239634 8.694 11.219 20.572 0.0867 -0.5629 -0.2623 +42676TIP3 H139635 8.671 11.251 20.484 -0.7995 -0.1655 0.1023 +42676TIP3 H239636 8.716 11.299 20.621 -0.5853 -0.6563 0.2057 +42677TIP3 OH239637 3.725 0.250 23.048 0.4139 0.1041 0.3101 +42677TIP3 H139638 3.804 0.199 23.029 1.4261 0.5320 2.9925 +42677TIP3 H239639 3.694 0.217 23.132 -1.4991 0.9091 -0.0218 +42678TIP3 OH239640 1.135 6.436 0.685 0.1443 0.2460 0.5667 +42678TIP3 H139641 1.139 6.418 0.778 -1.7303 1.1029 0.8635 +42678TIP3 H239642 1.076 6.370 0.649 -1.1446 1.4223 0.4512 +42679TIP3 OH239643 0.778 1.570 2.150 -0.2622 -0.2955 0.2385 +42679TIP3 H139644 0.745 1.658 2.167 -0.4608 -0.6222 1.7441 +42679TIP3 H239645 0.860 1.566 2.199 0.2242 -0.6561 -0.5842 +42680TIP3 OH239646 8.086 6.720 3.488 0.0958 0.0333 0.0487 +42680TIP3 H139647 8.159 6.679 3.443 0.8810 1.3125 0.1227 +42680TIP3 H239648 8.116 6.730 3.578 0.7747 2.6288 -0.3948 +42681TIP3 OH239649 10.259 10.493 2.902 0.2876 0.0715 -0.1080 +42681TIP3 H139650 10.315 10.520 2.829 0.6583 1.8656 0.7962 +42681TIP3 H239651 10.316 10.498 2.979 -0.6188 0.0919 0.5771 +42682TIP3 OH239652 8.960 8.386 19.434 -0.6478 0.0035 -0.2053 +42682TIP3 H139653 8.995 8.372 19.522 -1.0313 1.0487 0.1333 +42682TIP3 H239654 8.962 8.299 19.393 -0.3292 -0.4700 0.7833 +42683TIP3 OH239655 9.253 11.028 2.924 0.6117 -0.0386 -0.6087 +42683TIP3 H139656 9.301 10.951 2.894 0.9412 -0.3596 0.6737 +42683TIP3 H239657 9.317 11.079 2.974 -0.5759 -1.1271 2.2753 +42684TIP3 OH239658 10.828 6.672 21.369 -0.4338 -0.1667 -0.7452 +42684TIP3 H139659 10.774 6.693 21.294 0.8480 -0.6065 -1.8312 +42684TIP3 H239660 10.909 6.723 21.356 -0.3136 0.0210 0.5174 +42685TIP3 OH239661 1.087 8.828 23.075 -0.1154 -0.3744 -0.0724 +42685TIP3 H139662 1.005 8.804 23.030 0.1502 1.4619 -1.7057 +42685TIP3 H239663 1.108 8.914 23.040 1.7872 -0.1849 1.4010 +42686TIP3 OH239664 8.977 8.443 19.909 -0.0059 -0.1859 0.0886 +42686TIP3 H139665 8.974 8.409 19.820 -1.9484 -0.9214 0.3714 +42686TIP3 H239666 9.067 8.430 19.937 0.4156 -0.7648 -1.4619 +42687TIP3 OH239667 6.082 6.175 20.597 0.0075 0.1624 0.2966 +42687TIP3 H139668 6.117 6.240 20.536 1.6782 1.1583 2.2042 +42687TIP3 H239669 5.999 6.213 20.626 1.7472 2.4508 2.6973 +42688TIP3 OH239670 4.903 0.582 20.536 0.8070 -0.5175 0.1703 +42688TIP3 H139671 4.953 0.656 20.570 -0.8007 1.1065 -0.8413 +42688TIP3 H239672 4.887 0.604 20.444 0.4527 -2.2296 -0.2174 +42689TIP3 OH239673 10.397 3.408 22.184 0.3522 0.2732 0.1322 +42689TIP3 H139674 10.386 3.483 22.243 -0.2059 0.1854 0.1491 +42689TIP3 H239675 10.336 3.425 22.112 0.1467 -0.2121 0.1888 +42690TIP3 OH239676 5.938 6.692 3.498 0.1866 -0.1869 0.1289 +42690TIP3 H139677 5.871 6.738 3.448 1.6791 0.3396 -1.4543 +42690TIP3 H239678 5.928 6.726 3.587 0.3604 2.2449 -0.7100 +42691TIP3 OH239679 10.180 6.622 21.220 0.0154 0.0091 0.0829 +42691TIP3 H139680 10.200 6.638 21.312 1.3041 0.8246 -0.3058 +42691TIP3 H239681 10.111 6.556 21.221 0.9407 -0.9974 1.6071 +42692TIP3 OH239682 1.749 0.089 0.758 -0.6142 0.2703 0.0038 +42692TIP3 H139683 1.697 0.085 0.678 -3.0984 -1.2138 1.5945 +42692TIP3 H239684 1.800 0.008 0.758 -0.7959 0.1570 0.0580 +42693TIP3 OH239685 6.750 3.272 2.018 -0.2433 -0.0133 0.2189 +42693TIP3 H139686 6.806 3.225 1.955 -2.7902 0.1370 -2.3564 +42693TIP3 H239687 6.724 3.205 2.081 -0.9406 -1.2975 -1.3386 +42694TIP3 OH239688 8.971 6.444 20.456 -0.1537 -0.0690 -0.0992 +42694TIP3 H139689 9.029 6.411 20.525 0.4187 -0.8043 -0.9243 +42694TIP3 H239690 8.893 6.389 20.463 0.5860 -1.3009 -1.1235 +42695TIP3 OH239691 2.080 9.132 21.128 -0.8668 -0.2240 0.3648 +42695TIP3 H139692 2.170 9.134 21.161 -0.3270 -1.7405 -0.9514 +42695TIP3 H239693 2.054 9.040 21.133 -2.5496 0.2419 1.1531 +42696TIP3 OH239694 10.101 5.131 0.507 -0.5028 -0.2741 0.4131 +42696TIP3 H139695 10.094 5.217 0.467 2.1045 -0.9079 -1.7241 +42696TIP3 H239696 10.015 5.091 0.494 -1.8106 1.9651 1.6094 +42697TIP3 OH239697 3.151 5.500 0.226 -0.3599 -0.2586 0.0504 +42697TIP3 H139698 3.146 5.595 0.240 0.1895 -0.4390 1.6161 +42697TIP3 H239699 3.112 5.461 0.304 0.5935 -1.3194 0.0302 +42698TIP3 OH239700 6.062 10.079 1.942 0.1624 -0.8276 0.1369 +42698TIP3 H139701 6.115 10.004 1.913 1.1226 -0.2910 0.4759 +42698TIP3 H239702 6.085 10.091 2.034 -1.2672 -1.1701 0.5637 +42699TIP3 OH239703 1.672 10.546 1.526 0.1645 0.2996 0.2879 +42699TIP3 H139704 1.699 10.577 1.612 1.1836 -0.6435 0.3354 +42699TIP3 H239705 1.583 10.514 1.538 0.0917 0.7110 0.8532 +42700TIP3 OH239706 8.473 7.260 3.836 -0.3154 -0.7094 0.2335 +42700TIP3 H139707 8.412 7.221 3.899 0.8895 -3.2804 -0.0889 +42700TIP3 H239708 8.527 7.187 3.805 -0.7130 0.4348 -3.7108 +42701TIP3 OH239709 3.373 11.363 23.051 -0.2116 -0.4537 0.1042 +42701TIP3 H139710 3.298 11.308 23.075 0.7211 -2.2034 -0.8381 +42701TIP3 H239711 3.394 11.338 22.961 2.7083 -1.4366 0.9610 +42702TIP3 OH239712 2.045 2.835 23.154 0.2869 0.4035 -0.0306 +42702TIP3 H139713 2.001 2.750 23.157 0.3916 0.3589 2.9157 +42702TIP3 H239714 1.974 2.899 23.161 0.4227 0.3726 2.6278 +42703TIP3 OH239715 3.155 4.620 21.285 -0.2551 -0.5274 0.1114 +42703TIP3 H139716 3.118 4.601 21.371 -1.9413 1.3178 -0.1316 +42703TIP3 H239717 3.234 4.672 21.304 -0.8465 0.2291 0.5630 +42704TIP3 OH239718 8.999 2.990 23.021 -0.2566 0.4209 0.5394 +42704TIP3 H139719 8.936 2.931 22.978 1.7535 -0.7788 -0.9010 +42704TIP3 H239720 8.967 2.996 23.111 -1.7454 -1.1517 0.1751 +42705TIP3 OH239721 2.763 7.856 2.306 0.3013 -0.0768 0.2665 +42705TIP3 H139722 2.692 7.798 2.333 1.9748 -2.0293 0.7820 +42705TIP3 H239723 2.831 7.842 2.372 1.3777 1.3091 -0.5030 +42706TIP3 OH239724 4.324 4.196 22.614 -0.3400 -0.3796 0.2515 +42706TIP3 H139725 4.311 4.290 22.631 -0.6111 -0.3659 -0.0286 +42706TIP3 H239726 4.324 4.156 22.701 1.2594 0.0570 0.5061 +42707TIP3 OH239727 7.630 11.025 21.583 -0.2451 -0.4608 0.8098 +42707TIP3 H139728 7.574 10.960 21.625 -0.8657 -1.2955 -1.1883 +42707TIP3 H239729 7.578 11.059 21.510 0.4481 1.5657 1.2003 +42708TIP3 OH239730 11.687 6.750 3.647 0.3620 0.2835 0.5808 +42708TIP3 H139731 11.592 6.733 3.646 0.0660 1.7934 0.7391 +42708TIP3 H239732 11.716 6.715 3.731 -0.0366 -0.2730 0.4944 +42709TIP3 OH239733 3.326 4.422 22.690 0.2503 -0.2396 -0.1555 +42709TIP3 H139734 3.349 4.360 22.759 1.3994 -0.5901 -0.8212 +42709TIP3 H239735 3.260 4.479 22.730 1.9747 0.5583 1.7968 +42710TIP3 OH239736 2.298 10.133 0.683 0.0542 -0.1661 0.2265 +42710TIP3 H139737 2.315 10.064 0.619 -1.1986 -1.7030 1.4578 +42710TIP3 H239738 2.207 10.117 0.711 0.7270 0.0827 2.7666 +42711TIP3 OH239739 1.120 6.191 23.479 0.3744 0.3516 0.7579 +42711TIP3 H139740 1.116 6.256 23.549 0.9033 1.5705 -0.2995 +42711TIP3 H239741 1.164 6.237 23.407 2.4143 -1.7237 0.5764 +42712TIP3 OH239742 8.580 2.089 21.006 -0.1307 -0.0995 -0.0761 +42712TIP3 H139743 8.585 2.003 20.964 0.5435 0.0840 -0.3876 +42712TIP3 H239744 8.518 2.077 21.078 -0.7413 -0.6111 -0.6723 +42713TIP3 OH239745 9.315 8.837 22.689 0.0752 0.4451 0.1328 +42713TIP3 H139746 9.260 8.821 22.613 -0.7929 -1.0576 1.0333 +42713TIP3 H239747 9.313 8.932 22.700 1.3321 0.8622 -2.4688 +42714TIP3 OH239748 9.325 1.591 19.995 -0.1098 0.1713 0.2191 +42714TIP3 H139749 9.410 1.632 20.009 0.0175 -0.6916 2.2879 +42714TIP3 H239750 9.266 1.636 20.056 -0.3485 -1.5045 1.2837 +42715TIP3 OH239751 8.392 0.287 23.035 -0.5051 0.6345 0.5551 +42715TIP3 H139752 8.437 0.347 22.975 -1.5830 2.3789 1.4084 +42715TIP3 H239753 8.337 0.233 22.979 -0.6291 1.4486 -0.1238 +42716TIP3 OH239754 3.342 9.587 22.941 0.5373 -0.3203 0.0476 +42716TIP3 H139755 3.288 9.613 23.016 0.9556 -0.3594 0.3595 +42716TIP3 H239756 3.314 9.645 22.870 0.6332 0.1863 0.4241 +42717TIP3 OH239757 5.223 11.238 20.420 0.5407 -0.6910 -0.3520 +42717TIP3 H139758 5.161 11.171 20.392 -0.6561 0.3574 -0.2983 +42717TIP3 H239759 5.189 11.319 20.382 1.9814 -0.1057 -0.4602 +42718TIP3 OH239760 1.690 6.229 21.967 -0.4042 -0.0011 -0.1135 +42718TIP3 H139761 1.725 6.149 21.929 1.9293 0.7368 0.2917 +42718TIP3 H239762 1.615 6.201 22.019 1.4098 -2.2039 1.4717 +42719TIP3 OH239763 10.986 6.982 1.822 -0.0022 0.1698 0.0472 +42719TIP3 H139764 10.935 6.952 1.898 -0.4328 -0.0482 -0.3251 +42719TIP3 H239765 11.004 7.074 1.840 0.0164 0.0855 0.4771 +42720TIP3 OH239766 7.699 7.175 22.019 -0.1403 -0.4088 0.2991 +42720TIP3 H139767 7.778 7.214 21.981 -0.5872 0.0222 -0.2049 +42720TIP3 H239768 7.708 7.081 22.002 -0.4161 -0.2131 -1.0832 +42721TIP3 OH239769 6.472 8.003 22.746 0.7643 -0.1487 0.6864 +42721TIP3 H139770 6.419 8.053 22.808 0.3587 0.2398 0.0333 +42721TIP3 H239771 6.417 7.996 22.668 1.5259 -0.0854 0.1400 +42722TIP3 OH239772 2.322 5.118 21.208 -0.3312 0.1571 -0.7820 +42722TIP3 H139773 2.365 5.202 21.225 -0.2722 0.2693 -1.4613 +42722TIP3 H239774 2.393 5.057 21.190 -0.3635 -0.0883 -0.0997 +42723TIP3 OH239775 3.138 7.370 1.337 0.1153 0.0883 0.2939 +42723TIP3 H139776 3.174 7.402 1.254 -0.1039 0.8307 0.4817 +42723TIP3 H239777 3.048 7.346 1.316 0.1009 0.1491 0.2854 +42724TIP3 OH239778 6.597 0.559 1.612 -0.3271 0.0383 0.9084 +42724TIP3 H139779 6.680 0.545 1.567 0.3227 -0.6218 2.2530 +42724TIP3 H239780 6.601 0.502 1.689 -1.7335 0.5162 1.3753 +42725TIP3 OH239781 10.740 5.577 1.454 -0.4728 0.2976 0.0785 +42725TIP3 H139782 10.791 5.637 1.508 -0.5775 0.2436 0.2391 +42725TIP3 H239783 10.804 5.540 1.393 -0.3817 0.4671 0.0703 +42726TIP3 OH239784 3.906 4.556 20.969 0.3250 -0.4237 0.1647 +42726TIP3 H139785 3.965 4.552 20.894 0.8001 -0.2150 0.5214 +42726TIP3 H239786 3.844 4.626 20.947 2.0466 1.4694 1.0699 +42727TIP3 OH239787 7.165 4.867 0.231 -0.7016 0.4497 -0.4330 +42727TIP3 H139788 7.251 4.830 0.251 -0.4534 0.9893 -0.4797 +42727TIP3 H239789 7.116 4.795 0.191 0.3184 0.6106 -2.0303 +42728TIP3 OH239790 1.522 8.289 2.775 -0.0458 0.0566 -0.4153 +42728TIP3 H139791 1.610 8.315 2.805 -0.8242 0.0806 2.1484 +42728TIP3 H239792 1.466 8.362 2.802 -1.6183 -2.1765 3.1268 +42729TIP3 OH239793 6.968 2.909 21.601 -0.2341 -0.3143 -0.5844 +42729TIP3 H139794 7.012 2.969 21.540 0.0339 -0.2985 -0.3765 +42729TIP3 H239795 6.899 2.867 21.548 1.2562 -1.7830 -1.4426 +42730TIP3 OH239796 10.381 3.052 1.254 -0.2514 0.3255 -0.1084 +42730TIP3 H139797 10.389 3.141 1.288 -0.2865 0.3753 -0.2324 +42730TIP3 H239798 10.394 3.060 1.160 -1.6904 0.4061 -0.3263 +42731TIP3 OH239799 7.145 8.013 3.442 0.0064 -0.2727 0.6154 +42731TIP3 H139800 7.096 7.934 3.463 -0.1493 0.0358 1.4151 +42731TIP3 H239801 7.211 7.983 3.378 -1.4852 -0.5990 -0.8483 +42732TIP3 OH239802 6.498 1.291 4.261 0.2273 -0.2493 0.3386 +42732TIP3 H139803 6.503 1.202 4.225 -1.3506 -0.6517 1.0436 +42732TIP3 H239804 6.499 1.277 4.356 3.0885 0.7119 0.5543 +42733TIP3 OH239805 8.844 0.441 2.902 0.1099 -0.5472 -0.2174 +42733TIP3 H139806 8.792 0.368 2.935 1.0446 -1.7487 -1.3215 +42733TIP3 H239807 8.779 0.505 2.873 -0.7481 -1.4862 -0.4356 +42734TIP3 OH239808 11.225 9.304 23.036 -0.3621 -0.1463 0.5400 +42734TIP3 H139809 11.275 9.233 22.995 0.5001 0.7533 -0.0374 +42734TIP3 H239810 11.290 9.373 23.050 -1.0125 0.2370 1.8385 +42735TIP3 OH239811 10.629 2.835 3.019 0.0595 -0.0510 -0.1470 +42735TIP3 H139812 10.598 2.788 2.941 -1.7703 1.8150 -0.6421 +42735TIP3 H239813 10.724 2.838 3.009 -0.0065 -1.2514 -1.4763 +42736TIP3 OH239814 1.944 7.805 19.569 -0.4579 0.4575 -0.7885 +42736TIP3 H139815 1.935 7.710 19.577 -0.0034 0.3525 -1.4195 +42736TIP3 H239816 2.038 7.820 19.557 -0.4017 1.0768 0.2875 +42737TIP3 OH239817 9.523 11.171 21.908 -0.0416 0.3302 -0.0598 +42737TIP3 H139818 9.496 11.263 21.901 -0.4358 0.3275 1.2272 +42737TIP3 H239819 9.569 11.165 21.991 0.0755 -0.6252 -0.1793 +42738TIP3 OH239820 9.653 9.926 22.704 -1.1050 -0.0316 -0.5117 +42738TIP3 H139821 9.619 9.850 22.751 1.3088 -0.3762 0.8540 +42738TIP3 H239822 9.732 9.893 22.660 0.1439 1.7068 0.3408 +42739TIP3 OH239823 0.063 5.566 20.883 0.3308 0.2155 0.2586 +42739TIP3 H139824 0.147 5.521 20.884 0.3066 0.1375 -0.7999 +42739TIP3 H239825 0.085 5.658 20.895 0.5731 0.2116 -0.1808 +42740TIP3 OH239826 11.081 6.345 2.482 -0.7580 0.0381 -0.1360 +42740TIP3 H139827 11.007 6.290 2.458 0.0258 -0.1666 -2.2040 +42740TIP3 H239828 11.041 6.429 2.505 -1.6758 -0.3022 -0.4303 +42741TIP3 OH239829 11.486 3.154 21.761 0.7469 0.1498 -0.1300 +42741TIP3 H139830 11.578 3.128 21.749 0.4780 -1.0013 0.2425 +42741TIP3 H239831 11.437 3.098 21.700 0.4645 2.3742 -2.1064 +42742TIP3 OH239832 3.105 5.350 23.233 0.0505 0.0662 -0.4979 +42742TIP3 H139833 3.197 5.339 23.207 0.4243 1.6526 0.0095 +42742TIP3 H239834 3.079 5.432 23.191 -0.6713 0.4122 0.5939 +42743TIP3 OH239835 7.595 1.390 4.053 -0.3921 0.1902 -0.1643 +42743TIP3 H139836 7.562 1.454 3.991 0.5077 1.2315 0.3927 +42743TIP3 H239837 7.559 1.417 4.138 0.5263 0.3837 0.1801 +42744TIP3 OH239838 7.988 0.430 0.959 -0.5978 -0.1176 0.6958 +42744TIP3 H139839 7.955 0.340 0.964 -0.2718 -0.5266 -2.4677 +42744TIP3 H239840 7.995 0.448 0.865 1.4983 2.4397 1.2223 +42745TIP3 OH239841 7.243 2.819 3.230 -0.8871 0.1944 -0.2955 +42745TIP3 H139842 7.245 2.770 3.313 -1.4024 0.2721 -0.2305 +42745TIP3 H239843 7.288 2.763 3.168 2.9168 1.7150 0.8384 +42746TIP3 OH239844 10.130 2.272 20.560 -0.1861 0.3035 0.0180 +42746TIP3 H139845 10.210 2.324 20.549 0.6815 -0.9558 0.0898 +42746TIP3 H239846 10.129 2.251 20.654 0.0132 -0.6107 -0.1776 +42747TIP3 OH239847 10.149 0.500 21.525 -0.2956 0.3207 0.2288 +42747TIP3 H139848 10.162 0.589 21.493 0.5216 0.1765 0.1479 +42747TIP3 H239849 10.080 0.464 21.469 -0.2494 0.7213 -0.0859 +42748TIP3 OH239850 5.282 7.474 22.793 -0.0065 0.1409 0.1391 +42748TIP3 H139851 5.291 7.398 22.851 0.0768 -0.5806 -0.8088 +42748TIP3 H239852 5.213 7.526 22.833 1.2855 0.5996 1.9053 +42749TIP3 OH239853 5.205 11.313 0.698 0.1520 0.0324 0.0004 +42749TIP3 H139854 5.130 11.273 0.742 0.9617 -0.9248 0.5603 +42749TIP3 H239855 5.244 11.242 0.647 1.8655 -0.0812 1.3431 +42750TIP3 OH239856 8.111 4.271 20.981 -0.1884 0.0710 0.0448 +42750TIP3 H139857 8.096 4.364 20.965 -1.2121 0.1889 1.5927 +42750TIP3 H239858 8.025 4.231 20.975 0.0150 -0.5262 0.9183 +42751TIP3 OH239859 0.180 4.111 21.720 -0.1404 0.2421 -0.5790 +42751TIP3 H139860 0.214 4.117 21.809 1.0119 0.9898 -1.0334 +42751TIP3 H239861 0.244 4.057 21.673 -0.2162 0.6620 -1.1801 +42752TIP3 OH239862 9.714 6.988 1.332 -0.0537 -0.2358 -0.7671 +42752TIP3 H139863 9.768 6.976 1.410 0.1559 -0.7489 -0.9827 +42752TIP3 H239864 9.675 6.902 1.318 -1.0941 0.1791 -0.4946 +42753TIP3 OH239865 9.498 6.046 21.776 0.5655 0.2922 0.1293 +42753TIP3 H139866 9.585 6.087 21.777 0.3611 0.8975 3.4161 +42753TIP3 H239867 9.442 6.108 21.822 -1.5686 -0.3199 -1.4750 +42754TIP3 OH239868 4.161 5.805 19.158 -0.2038 0.4851 0.3168 +42754TIP3 H139869 4.237 5.761 19.196 -0.5607 -1.8589 -1.4151 +42754TIP3 H239870 4.089 5.742 19.170 -1.3321 1.6631 -0.1199 +42755TIP3 OH239871 0.372 6.398 1.709 -0.6099 -0.5310 0.0957 +42755TIP3 H139872 0.309 6.448 1.658 -1.0041 -1.2724 -0.1486 +42755TIP3 H239873 0.401 6.328 1.650 0.8051 0.0803 0.0300 +42756TIP3 OH239874 2.775 2.849 20.350 0.1835 0.3410 -0.7314 +42756TIP3 H139875 2.816 2.927 20.387 0.6843 0.7988 -2.2031 +42756TIP3 H239876 2.810 2.776 20.402 0.4936 0.9869 -0.0130 +42757TIP3 OH239877 10.880 1.347 23.167 -0.1903 -0.0480 -0.2807 +42757TIP3 H139878 10.908 1.317 23.081 -1.6089 -3.8413 0.3755 +42757TIP3 H239879 10.799 1.395 23.151 0.2073 0.3650 -1.1266 +42758TIP3 OH239880 4.014 10.494 3.389 -0.3124 0.0746 0.6820 +42758TIP3 H139881 3.934 10.499 3.442 -0.8135 0.8739 -0.1167 +42758TIP3 H239882 4.018 10.578 3.343 0.5499 -0.2777 0.0733 +42759TIP3 OH239883 2.811 5.463 0.954 0.0722 0.0486 -0.6654 +42759TIP3 H139884 2.891 5.428 0.915 -0.3647 -0.4872 -1.0937 +42759TIP3 H239885 2.755 5.386 0.968 -0.5990 0.4816 -0.9090 +42760TIP3 OH239886 9.737 8.436 23.492 0.2115 0.1677 -0.2220 +42760TIP3 H139887 9.820 8.402 23.526 -1.0618 -2.7402 0.3198 +42760TIP3 H239888 9.695 8.476 23.568 0.8349 1.1347 -0.3678 +42761TIP3 OH239889 10.082 3.617 3.286 0.1151 0.3732 -0.4917 +42761TIP3 H139890 10.172 3.612 3.253 -0.4061 -1.8688 -1.7585 +42761TIP3 H239891 10.091 3.603 3.380 0.9959 -2.0683 -0.8560 +42762TIP3 OH239892 2.540 6.075 0.384 0.4135 0.1848 0.0382 +42762TIP3 H139893 2.566 6.017 0.313 2.0572 1.4138 -0.4238 +42762TIP3 H239894 2.463 6.033 0.422 -0.5216 -0.5378 -2.4356 +42763TIP3 OH239895 11.225 7.069 22.526 -0.1372 -0.1189 0.5783 +42763TIP3 H139896 11.308 7.096 22.564 0.2498 -0.6165 0.1125 +42763TIP3 H239897 11.237 6.976 22.507 -1.3116 -0.5524 1.8339 +42764TIP3 OH239898 1.739 4.528 22.494 0.2476 -0.3425 0.2201 +42764TIP3 H139899 1.695 4.542 22.578 0.0219 1.5225 -0.1677 +42764TIP3 H239900 1.831 4.546 22.512 0.1767 0.2168 0.0531 +42765TIP3 OH239901 3.967 3.031 2.479 0.7630 -0.3823 -0.5331 +42765TIP3 H139902 4.040 3.063 2.426 0.3068 0.4168 -0.6881 +42765TIP3 H239903 4.005 2.959 2.531 1.6471 -0.0027 -0.6366 +42766TIP3 OH239904 2.426 8.427 21.194 0.9066 -0.2892 0.3039 +42766TIP3 H139905 2.493 8.487 21.161 2.6989 -2.6253 -0.5284 +42766TIP3 H239906 2.474 8.364 21.247 -0.9549 -0.8354 1.4130 +42767TIP3 OH239907 11.406 8.424 1.592 -0.3755 -0.3830 0.0982 +42767TIP3 H139908 11.484 8.398 1.640 -0.9753 -0.8289 0.8612 +42767TIP3 H239909 11.398 8.519 1.608 0.7046 -0.0803 -1.0433 +42768TIP3 OH239910 8.558 4.974 2.608 0.2702 0.1022 0.1048 +42768TIP3 H139911 8.534 5.066 2.620 -2.2531 -0.6357 1.4804 +42768TIP3 H239912 8.480 4.934 2.570 1.0423 -1.6066 0.2403 +42769TIP3 OH239913 6.703 8.505 1.732 -0.2362 -0.3995 -0.4368 +42769TIP3 H139914 6.676 8.530 1.643 0.1828 -1.8138 -0.9906 +42769TIP3 H239915 6.685 8.582 1.785 -1.0711 0.2653 -1.6386 +42770TIP3 OH239916 5.452 6.204 21.067 0.2841 0.5551 0.1187 +42770TIP3 H139917 5.395 6.181 20.993 2.1288 -0.2564 -1.1412 +42770TIP3 H239918 5.438 6.134 21.131 0.5322 -0.1526 -0.5825 +42771TIP3 OH239919 7.019 9.230 21.330 0.7228 -0.1171 -0.3719 +42771TIP3 H139920 7.058 9.236 21.243 0.1761 -2.2105 -0.8280 +42771TIP3 H239921 6.942 9.174 21.318 0.1372 0.2634 1.3059 +42772TIP3 OH239922 -0.008 9.193 19.593 -0.2662 0.3220 -0.3609 +42772TIP3 H139923 -0.038 9.280 19.569 1.2113 0.8693 -0.3310 +42772TIP3 H239924 0.049 9.166 19.520 0.8193 0.2172 0.4912 +42773TIP3 OH239925 9.773 -0.035 3.109 -0.2561 0.4146 0.0713 +42773TIP3 H139926 9.835 -0.004 3.043 -0.4584 0.9837 0.1341 +42773TIP3 H239927 9.757 0.042 3.164 -0.9965 0.2740 0.0663 +42774TIP3 OH239928 6.380 8.315 21.752 -0.5677 0.9639 -0.0263 +42774TIP3 H139929 6.374 8.295 21.845 0.6735 1.7872 0.2502 +42774TIP3 H239930 6.292 8.295 21.718 -0.5871 -0.9106 0.9758 +42775TIP3 OH239931 5.236 10.505 22.936 0.1122 -0.3042 -0.0076 +42775TIP3 H139932 5.294 10.465 23.001 -0.5327 -0.5552 0.4237 +42775TIP3 H239933 5.293 10.563 22.886 1.0264 -1.5634 -0.4851 +42776TIP3 OH239934 5.599 5.426 2.008 0.1376 -0.0981 -0.0801 +42776TIP3 H139935 5.572 5.361 2.073 0.8201 0.6934 1.0287 +42776TIP3 H239936 5.522 5.437 1.952 -0.0865 -1.6258 -0.1190 +42777TIP3 OH239937 0.945 8.031 2.152 -0.5578 0.4163 -0.7654 +42777TIP3 H139938 0.937 8.126 2.161 -0.0996 0.4858 -1.0756 +42777TIP3 H239939 0.896 7.996 2.226 0.1090 0.9068 -0.0831 +42778TIP3 OH239940 1.799 10.788 21.511 0.2119 -0.0963 0.1137 +42778TIP3 H139941 1.794 10.793 21.607 2.2281 0.2539 0.2471 +42778TIP3 H239942 1.827 10.698 21.493 1.7445 0.3723 0.0045 +42779TIP3 OH239943 9.625 10.957 22.205 0.2297 -0.5150 -0.0888 +42779TIP3 H139944 9.601 10.948 22.297 -1.0800 -2.3141 -0.5357 +42779TIP3 H239945 9.638 11.051 22.192 0.6617 -0.2445 1.9530 +42780TIP3 OH239946 4.790 1.412 2.903 -0.2009 -0.2487 -0.3387 +42780TIP3 H139947 4.862 1.407 2.839 1.0871 0.2597 1.0063 +42780TIP3 H239948 4.768 1.320 2.921 -1.1513 -0.4031 -2.0787 +42781TIP3 OH239949 9.823 4.507 20.466 0.1418 -0.0348 0.3798 +42781TIP3 H139950 9.749 4.513 20.405 1.0272 1.4369 -0.6087 +42781TIP3 H239951 9.827 4.414 20.489 -1.9989 -0.1612 0.4685 +42782TIP3 OH239952 1.993 0.330 20.963 -0.1849 -0.1391 0.0453 +42782TIP3 H139953 1.943 0.391 20.909 -0.4797 -0.5304 -0.1304 +42782TIP3 H239954 1.937 0.252 20.969 -0.8600 0.4451 2.1880 +42783TIP3 OH239955 2.650 1.912 1.928 -0.2557 0.2464 0.2122 +42783TIP3 H139956 2.662 1.979 1.996 1.1341 -0.2393 0.4679 +42783TIP3 H239957 2.621 1.961 1.851 0.2787 1.0780 0.5312 +42784TIP3 OH239958 2.782 3.162 21.731 0.2532 -0.0818 -0.4551 +42784TIP3 H139959 2.688 3.154 21.748 0.2171 1.1959 0.0224 +42784TIP3 H239960 2.809 3.074 21.705 -1.0163 -0.5319 -0.3155 +42785TIP3 OH239961 11.313 7.196 1.659 0.0871 0.1575 0.2330 +42785TIP3 H139962 11.222 7.166 1.651 0.0393 0.0340 1.1321 +42785TIP3 H239963 11.306 7.286 1.691 0.2759 -0.2908 1.6159 +42786TIP3 OH239964 10.653 7.274 1.067 0.0404 -0.4612 -0.1965 +42786TIP3 H139965 10.718 7.329 1.110 -2.2572 0.6831 2.0635 +42786TIP3 H239966 10.626 7.212 1.135 -1.0773 -1.0158 -1.1215 +42787TIP3 OH239967 10.659 1.135 21.341 0.1671 0.1429 -0.9618 +42787TIP3 H139968 10.746 1.172 21.326 1.6504 -1.8047 1.8749 +42787TIP3 H239969 10.615 1.198 21.398 -0.3728 1.1108 -2.3710 +42788TIP3 OH239970 3.648 10.692 2.227 0.3790 0.4910 -0.2212 +42788TIP3 H139971 3.669 10.703 2.134 1.7914 2.3714 0.2589 +42788TIP3 H239972 3.608 10.775 2.252 2.7600 1.2455 1.4810 +42789TIP3 OH239973 11.542 0.748 0.807 0.2084 0.4126 0.1418 +42789TIP3 H139974 11.539 0.803 0.730 1.9429 -0.5946 -0.7109 +42789TIP3 H239975 11.522 0.660 0.775 0.1658 0.0983 0.9912 +42790TIP3 OH239976 3.141 6.319 2.782 -0.2471 -0.3095 0.3895 +42790TIP3 H139977 3.202 6.377 2.828 0.7895 0.5479 -1.9085 +42790TIP3 H239978 3.058 6.367 2.781 0.3379 0.7271 -0.6103 +42791TIP3 OH239979 10.180 7.552 23.522 -0.1113 -0.0867 -0.0538 +42791TIP3 H139980 10.088 7.576 23.515 -0.0096 -0.1119 -2.1263 +42791TIP3 H239981 10.179 7.466 23.565 -1.0864 -0.3144 -0.5035 +42792TIP3 OH239982 6.817 3.070 21.781 0.0369 -0.0426 -0.3274 +42792TIP3 H139983 6.839 2.984 21.746 1.4742 0.3845 -0.5316 +42792TIP3 H239984 6.874 3.081 21.857 1.0849 1.3719 -1.2622 +42793TIP3 OH239985 6.911 3.101 1.873 -0.4793 0.0710 -0.0565 +42793TIP3 H139986 6.998 3.138 1.859 -0.0928 -1.1084 -1.0144 +42793TIP3 H239987 6.866 3.115 1.789 -0.6032 -0.8388 -0.1556 +42794TIP3 OH239988 9.178 6.845 19.322 0.4281 -0.0634 0.2949 +42794TIP3 H139989 9.273 6.858 19.320 0.7214 -1.9529 -1.4506 +42794TIP3 H239990 9.154 6.832 19.230 -1.7261 1.3927 0.5554 +42795TIP3 OH239991 2.383 9.519 19.374 -0.1842 0.2088 -0.2217 +42795TIP3 H139992 2.336 9.519 19.457 -0.8339 1.5486 -0.5625 +42795TIP3 H239993 2.319 9.488 19.310 0.0539 -0.0050 -0.3594 +42796TIP3 OH239994 6.327 8.927 20.922 0.2835 1.0133 0.2242 +42796TIP3 H139995 6.411 8.887 20.947 0.2626 0.3353 -0.7358 +42796TIP3 H239996 6.306 8.986 20.995 0.1434 -0.9677 1.9092 +42797TIP3 OH239997 8.760 2.514 19.957 0.1122 0.0228 -0.4854 +42797TIP3 H139998 8.778 2.568 19.879 0.1888 -0.6286 -0.9268 +42797TIP3 H239999 8.754 2.425 19.923 -0.7787 -0.1590 0.1349 +42798TIP3 OH240000 11.133 5.171 21.707 0.2576 -0.3374 0.1660 +42798TIP3 H140001 11.110 5.142 21.619 1.3304 0.3820 -0.3633 +42798TIP3 H240002 11.068 5.238 21.728 0.2711 -0.1996 -0.2421 +42799TIP3 OH240003 7.779 10.097 21.523 -0.5443 -0.1189 -0.6102 +42799TIP3 H140004 7.837 10.039 21.572 -1.7282 0.0354 1.0667 +42799TIP3 H240005 7.830 10.177 21.509 0.2365 -0.6328 -0.7559 +42800TIP3 OH240006 9.269 9.547 2.355 -0.6119 0.1750 0.2588 +42800TIP3 H140007 9.289 9.489 2.428 1.1626 1.5424 0.9362 +42800TIP3 H240008 9.236 9.627 2.395 -2.0098 0.0540 -0.5970 +42801TIP3 OH240009 3.590 0.687 3.225 0.2023 -0.4286 -0.0537 +42801TIP3 H140010 3.669 0.712 3.177 -0.5274 0.7461 -0.7167 +42801TIP3 H240011 3.622 0.637 3.300 1.4449 -1.5481 -1.2571 +42802TIP3 OH240012 2.451 10.775 19.419 0.1418 -0.3040 0.2701 +42802TIP3 H140013 2.449 10.701 19.358 -0.5275 0.2015 -0.3501 +42802TIP3 H240014 2.398 10.843 19.376 -0.4006 0.0531 1.4340 +42803TIP3 OH240015 2.195 5.112 22.654 0.2079 -0.3207 -0.5930 +42803TIP3 H140016 2.105 5.141 22.638 0.3417 -0.1412 -1.0345 +42803TIP3 H240017 2.247 5.192 22.652 0.3544 -0.4050 -0.1610 +42804TIP3 OH240018 10.214 6.764 3.309 -0.0836 0.0596 0.0671 +42804TIP3 H140019 10.143 6.827 3.318 0.5470 1.1496 -2.0195 +42804TIP3 H240020 10.173 6.687 3.271 -0.9227 -1.0297 2.9357 +42805TIP3 OH240021 6.154 4.351 0.352 -0.5343 0.1454 0.2441 +42805TIP3 H140022 6.081 4.295 0.376 -0.7532 0.0600 -0.5934 +42805TIP3 H240023 6.131 4.385 0.266 0.4841 -0.0088 -0.1019 +42806TIP3 OH240024 10.809 1.883 20.245 0.0885 -0.3222 0.1396 +42806TIP3 H140025 10.779 1.813 20.302 0.0311 -0.3039 0.1318 +42806TIP3 H240026 10.728 1.928 20.218 0.2077 0.4655 1.0630 +42807TIP3 OH240027 3.345 3.793 0.592 0.8090 -0.2254 -0.2834 +42807TIP3 H140028 3.334 3.703 0.623 0.8893 -0.1258 0.0463 +42807TIP3 H240029 3.321 3.791 0.500 0.6512 -0.5519 -0.2343 +42808TIP3 OH240030 0.758 2.807 20.136 -0.1746 -0.2280 0.1600 +42808TIP3 H140031 0.732 2.837 20.223 1.4910 0.0393 0.5954 +42808TIP3 H240032 0.773 2.714 20.146 -0.5663 -0.3115 -0.0018 +42809TIP3 OH240033 2.087 5.701 20.631 -0.0666 0.6782 0.5573 +42809TIP3 H140034 2.089 5.794 20.610 -1.3365 0.7971 0.8333 +42809TIP3 H240035 2.161 5.663 20.584 -0.2396 1.6410 -0.5245 +42810TIP3 OH240036 6.611 0.355 2.209 -0.0308 0.4922 0.2960 +42810TIP3 H140037 6.655 0.423 2.158 0.8996 -1.2415 -1.3563 +42810TIP3 H240038 6.610 0.278 2.151 -1.0553 -0.9034 2.0555 +42811TIP3 OH240039 8.647 11.042 23.345 -0.2729 -0.1044 0.0081 +42811TIP3 H140040 8.638 11.023 23.438 -0.1134 0.1943 0.0836 +42811TIP3 H240041 8.640 11.137 23.339 1.7552 0.0838 -0.0506 +42812TIP3 OH240042 10.405 7.172 1.600 0.9629 0.8867 -0.8988 +42812TIP3 H140043 10.456 7.114 1.543 1.2510 -0.5401 0.7164 +42812TIP3 H240044 10.341 7.213 1.542 0.6375 -1.1980 -2.1212 +42813TIP3 OH240045 6.833 10.928 1.963 -0.0041 0.5773 0.1840 +42813TIP3 H140046 6.914 10.956 1.919 -0.6031 -0.2605 -1.5499 +42813TIP3 H240047 6.767 10.928 1.893 -1.3006 0.3597 1.3677 +42814TIP3 OH240048 8.825 6.248 4.404 -0.1772 0.9234 0.6781 +42814TIP3 H140049 8.866 6.304 4.339 0.1047 -2.0530 -1.9320 +42814TIP3 H240050 8.894 6.187 4.430 -1.7578 -1.7796 -0.9543 +42815TIP3 OH240051 5.208 0.571 2.108 0.1447 -0.6442 0.3835 +42815TIP3 H140052 5.156 0.542 2.033 -0.9592 0.7734 0.5633 +42815TIP3 H240053 5.182 0.513 2.179 0.8591 -1.7000 -0.1810 +42816TIP3 OH240054 5.328 7.366 19.963 -0.1749 0.1134 -0.5850 +42816TIP3 H140055 5.418 7.365 19.933 0.0382 1.9372 -0.1328 +42816TIP3 H240056 5.279 7.407 19.892 -0.8680 -1.7994 -1.2717 +42817TIP3 OH240057 3.303 5.571 19.999 0.4864 0.0003 -0.8084 +42817TIP3 H140058 3.226 5.550 19.945 0.0035 0.5527 -0.3474 +42817TIP3 H240059 3.316 5.665 19.986 2.5962 -0.4658 -2.8230 +42818TIP3 OH240060 6.520 8.525 20.641 0.0999 -0.0950 -0.4778 +42818TIP3 H140061 6.609 8.503 20.614 0.7325 0.5441 1.0232 +42818TIP3 H240062 6.511 8.488 20.729 -1.0905 -0.0689 -0.5640 +42819TIP3 OH240063 8.470 2.326 20.880 -0.2372 0.4547 -0.2273 +42819TIP3 H140064 8.466 2.246 20.932 1.0790 -0.1784 -1.0576 +42819TIP3 H240065 8.467 2.396 20.945 0.7526 -0.3063 0.6786 +42820TIP3 OH240066 2.311 3.193 22.833 0.3752 0.1171 0.1519 +42820TIP3 H140067 2.296 3.101 22.854 -1.0847 0.3769 0.3802 +42820TIP3 H240068 2.327 3.235 22.918 2.0611 -0.0687 -0.0436 +42821TIP3 OH240069 6.126 2.562 0.202 0.3063 -0.2096 0.3420 +42821TIP3 H140070 6.070 2.632 0.234 -0.1576 -0.0370 -0.8214 +42821TIP3 H240071 6.116 2.564 0.107 -2.1963 -3.8435 0.3484 +42822TIP3 OH240072 6.318 10.876 22.189 0.5989 0.1461 -0.2646 +42822TIP3 H140073 6.243 10.898 22.244 2.3405 2.9060 1.2418 +42822TIP3 H240074 6.294 10.907 22.102 -1.1560 -1.8960 -0.5932 +42823TIP3 OH240075 6.473 11.186 22.948 -0.3977 0.1228 0.2049 +42823TIP3 H140076 6.501 11.208 22.859 -2.0280 -0.2850 -0.4340 +42823TIP3 H240077 6.379 11.198 22.948 -0.6614 -1.5367 1.3892 +42824TIP3 OH240078 0.995 3.839 22.480 0.0116 0.7687 0.2331 +42824TIP3 H140079 1.049 3.760 22.486 -1.2622 -0.6592 -3.7294 +42824TIP3 H240080 1.042 3.896 22.419 -0.2846 2.0514 1.1476 +42825TIP3 OH240081 1.804 2.915 3.222 -0.4908 0.3674 0.3332 +42825TIP3 H140082 1.786 2.985 3.284 0.8101 0.1449 1.0146 +42825TIP3 H240083 1.855 2.957 3.153 0.3154 0.1199 0.7565 +42826TIP3 OH240084 1.480 8.160 2.536 0.0748 -0.0948 0.4979 +42826TIP3 H140085 1.551 8.096 2.543 0.4012 -0.0699 -1.9694 +42826TIP3 H240086 1.477 8.200 2.623 0.7693 -2.4584 1.7042 +42827TIP3 OH240087 3.775 10.458 3.544 0.2120 0.0592 0.0685 +42827TIP3 H140088 3.772 10.373 3.499 -0.2627 0.2062 -0.1740 +42827TIP3 H240089 3.752 10.437 3.634 -0.0284 -0.0507 -0.0175 +42828TIP3 OH240090 7.802 6.715 3.727 -0.1832 -0.7367 -0.0038 +42828TIP3 H140091 7.847 6.644 3.682 0.5353 -0.5413 0.3937 +42828TIP3 H240092 7.828 6.706 3.819 0.2575 0.2907 -0.0154 +42829TIP3 OH240093 10.113 0.285 2.186 -0.3264 0.1031 -0.4422 +42829TIP3 H140094 10.019 0.305 2.184 -0.1970 1.0187 1.2167 +42829TIP3 H240095 10.141 0.310 2.273 1.6398 0.5617 -1.1642 +42830TIP3 OH240096 8.416 8.295 9.680 0.6957 -0.4046 -0.0608 +42830TIP3 H140097 8.390 8.381 9.648 0.2660 0.0921 1.5838 +42830TIP3 H240098 8.507 8.306 9.708 0.5100 -0.3696 0.5395 +42831TIP3 OH240099 7.419 5.187 20.227 0.8520 -0.4367 0.2144 +42831TIP3 H140100 7.396 5.161 20.138 -0.5282 0.6409 0.2268 +42831TIP3 H240101 7.473 5.114 20.259 1.1593 -0.9712 -1.3882 +42832TIP3 OH240102 6.532 10.763 2.443 0.7394 0.1402 0.4856 +42832TIP3 H140103 6.573 10.847 2.463 0.5413 1.5125 -3.8176 +42832TIP3 H240104 6.438 10.780 2.446 0.6735 -0.2531 0.6966 +42833TIP3 OH240105 2.335 2.978 21.938 0.2252 -0.1899 -0.4831 +42833TIP3 H140106 2.408 2.969 21.999 -0.2145 -0.4399 0.0172 +42833TIP3 H240107 2.259 2.996 21.994 0.0327 0.8505 -1.0534 +42834TIP3 OH240108 8.250 7.168 2.547 -0.1328 0.2086 -0.1991 +42834TIP3 H140109 8.172 7.183 2.600 -0.2434 -0.5061 -0.1445 +42834TIP3 H240110 8.306 7.243 2.565 0.9937 -1.2083 2.9901 +42835TIP3 OH240111 3.616 7.690 20.624 -0.4541 0.3598 0.1224 +42835TIP3 H140112 3.531 7.732 20.613 -1.5613 -1.7212 0.1666 +42835TIP3 H240113 3.608 7.641 20.706 1.4327 1.5153 1.0635 +42836TIP3 OH240114 0.643 10.848 21.152 -0.4707 -0.8803 0.2628 +42836TIP3 H140115 0.621 10.936 21.180 0.4681 -0.8279 0.8636 +42836TIP3 H240116 0.591 10.834 21.073 0.2075 0.6251 -0.4838 +42837TIP3 OH240117 6.036 3.073 22.372 0.1686 -0.0139 0.2715 +42837TIP3 H140118 6.011 2.992 22.417 -0.8367 -0.5186 -1.1351 +42837TIP3 H240119 6.127 3.088 22.399 0.0255 -1.0082 1.3972 +42838TIP3 OH240120 10.618 7.480 0.221 0.1336 0.0384 -0.1598 +42838TIP3 H140121 10.545 7.449 0.275 0.6785 1.0629 1.2313 +42838TIP3 H240122 10.637 7.567 0.254 1.3932 0.1583 -1.1260 +42839TIP3 OH240123 0.887 8.574 19.995 0.1526 0.4264 -0.1601 +42839TIP3 H140124 0.822 8.609 19.934 0.9758 1.0526 -0.7217 +42839TIP3 H240125 0.961 8.635 19.987 0.5058 0.1787 1.0348 +42840TIP3 OH240126 10.879 10.968 20.140 0.2030 -0.7105 0.9284 +42840TIP3 H140127 10.974 10.981 20.140 0.1216 -0.0615 1.3293 +42840TIP3 H240128 10.868 10.873 20.133 0.8066 -0.6432 -2.9164 +42841TIP3 OH240129 2.805 4.701 20.945 -0.5672 -0.1681 -0.1876 +42841TIP3 H140130 2.889 4.703 20.900 -0.4131 1.9828 0.0818 +42841TIP3 H240131 2.827 4.689 21.037 -0.4410 1.2016 -0.0091 +42842TIP3 OH240132 6.253 0.180 0.662 0.2361 0.0248 -0.5512 +42842TIP3 H140133 6.207 0.161 0.580 -0.0901 2.5359 -1.0273 +42842TIP3 H240134 6.345 0.189 0.637 0.3719 -0.6721 -0.3449 +42843TIP3 OH240135 2.999 4.018 22.800 0.2841 0.4603 0.2821 +42843TIP3 H140136 2.928 3.955 22.787 0.7501 -0.2337 0.9472 +42843TIP3 H240137 3.043 4.022 22.715 -1.5268 2.2032 -0.6545 +42844TIP3 OH240138 5.562 1.556 1.441 0.6728 -0.2738 -0.6956 +42844TIP3 H140139 5.494 1.597 1.494 -0.4871 -1.7448 -0.9933 +42844TIP3 H240140 5.517 1.528 1.362 1.8450 -0.4114 -1.3317 +42845TIP3 OH240141 1.463 1.103 23.340 0.3805 0.1990 0.0142 +42845TIP3 H140142 1.537 1.043 23.340 0.1783 -0.0820 1.5655 +42845TIP3 H240143 1.394 1.056 23.386 -1.1033 0.1012 -2.1343 +42846TIP3 OH240144 10.234 5.351 0.406 0.1173 0.3469 -0.5424 +42846TIP3 H140145 10.259 5.442 0.394 1.8911 0.0364 0.4176 +42846TIP3 H240146 10.202 5.323 0.320 0.6802 1.5339 -1.1625 +42847TIP3 OH240147 7.885 7.057 2.614 0.2965 0.4806 -0.8134 +42847TIP3 H140148 7.812 7.047 2.676 1.2365 0.8656 0.3804 +42847TIP3 H240149 7.922 6.969 2.607 0.0064 0.3775 -1.0606 +42848TIP3 OH240150 11.224 1.837 19.690 0.3638 -0.2712 0.3714 +42848TIP3 H140151 11.233 1.906 19.624 -0.5473 -0.0202 0.4981 +42848TIP3 H240152 11.276 1.765 19.656 1.6704 0.6113 0.4408 +42849TIP3 OH240153 2.539 5.510 0.791 0.2270 -0.5226 0.0623 +42849TIP3 H140154 2.607 5.444 0.803 0.8541 0.0718 -0.2027 +42849TIP3 H240155 2.463 5.460 0.761 -0.3588 -1.6036 3.0337 +42850TIP3 OH240156 10.823 2.972 0.862 0.0579 -0.6770 -0.8992 +42850TIP3 H140157 10.750 2.910 0.859 1.2813 -2.2869 0.7561 +42850TIP3 H240158 10.811 3.020 0.944 0.4353 -0.4019 -0.9991 +42851TIP3 OH240159 10.422 6.671 21.003 -0.3106 -0.5016 -0.1313 +42851TIP3 H140160 10.327 6.682 21.000 -0.3673 -0.7451 0.6371 +42851TIP3 H240161 10.440 6.633 21.089 0.4965 -0.3406 -0.2158 +42852TIP3 OH240162 10.208 7.625 1.171 -0.5676 -0.1529 0.1967 +42852TIP3 H140163 10.245 7.699 1.220 0.8893 -1.6981 1.5921 +42852TIP3 H240164 10.177 7.565 1.239 -0.0340 -1.6317 -0.8189 +42853TIP3 OH240165 7.922 8.481 1.721 -0.2756 0.0551 0.3056 +42853TIP3 H140166 7.966 8.539 1.659 -0.6714 1.4580 1.2835 +42853TIP3 H240167 7.985 8.471 1.793 -1.1982 1.4251 1.3401 +42854TIP3 OH240168 10.982 4.733 21.652 0.0072 -0.0543 0.3057 +42854TIP3 H140169 10.995 4.644 21.618 -0.3924 -0.0457 0.1234 +42854TIP3 H240170 11.026 4.789 21.589 0.2714 -0.1237 0.4277 +42855TIP3 OH240171 10.661 1.120 2.207 0.1248 0.1610 -0.1765 +42855TIP3 H140172 10.586 1.064 2.190 0.5327 0.1060 -2.1265 +42855TIP3 H240173 10.736 1.059 2.211 0.2922 0.3645 -0.1721 +42856TIP3 OH240174 8.874 10.009 23.090 0.1720 0.2154 0.3783 +42856TIP3 H140175 8.898 10.099 23.111 -0.1869 0.3359 0.2782 +42856TIP3 H240176 8.781 10.014 23.066 0.1908 -0.1550 0.2232 +42857TIP3 OH240177 8.906 6.118 20.615 0.3221 -0.3351 0.5101 +42857TIP3 H140178 8.991 6.078 20.631 -0.5939 -2.1839 1.0367 +42857TIP3 H240179 8.843 6.060 20.659 -1.2804 0.5765 -0.4672 +42858TIP3 OH240180 2.692 5.825 19.572 -0.3337 -0.6813 0.6334 +42858TIP3 H140181 2.651 5.846 19.489 0.2990 1.3812 0.7751 +42858TIP3 H240182 2.676 5.902 19.627 2.5222 -0.3110 1.1184 +42859TIP3 OH240183 5.240 3.842 1.882 -0.0699 0.1461 0.2400 +42859TIP3 H140184 5.316 3.868 1.831 -0.5204 0.6591 -0.1846 +42859TIP3 H240185 5.185 3.794 1.820 -1.0165 1.4971 -0.0209 +42860TIP3 OH240186 4.161 0.674 20.290 0.5206 0.2461 -0.3602 +42860TIP3 H140187 4.140 0.704 20.201 0.5243 -1.8203 -1.1278 +42860TIP3 H240188 4.256 0.662 20.290 0.5986 0.8373 0.1339 +42861TIP3 OH240189 1.993 11.710 0.081 0.5752 0.4002 0.0806 +42861TIP3 H140190 1.971 11.675 -0.005 -1.4096 2.7837 -0.5139 +42861TIP3 H240191 1.949 11.651 0.143 -1.0643 0.6849 -0.7614 +42862TIP3 OH240192 2.773 4.238 1.211 0.4219 -0.0078 -0.2454 +42862TIP3 H140193 2.851 4.196 1.174 1.2319 -0.0540 1.3899 +42862TIP3 H240194 2.708 4.236 1.141 0.1236 -4.6234 -0.1379 +42863TIP3 OH240195 11.648 4.212 0.097 0.1902 -0.1819 -0.1221 +42863TIP3 H140196 11.582 4.228 0.030 0.1634 1.3911 0.2406 +42863TIP3 H240197 11.732 4.228 0.054 0.3357 -1.7076 -0.4519 +42864TIP3 OH240198 9.536 3.935 22.989 -0.1736 -0.1975 0.1232 +42864TIP3 H140199 9.563 4.020 23.025 0.1978 -0.4730 0.4994 +42864TIP3 H240200 9.587 3.871 23.038 -0.1491 -0.6169 -0.4466 +42865TIP3 OH240201 6.278 8.655 0.569 0.0676 -0.2359 -0.4468 +42865TIP3 H140202 6.245 8.616 0.488 0.6237 1.1756 -1.4055 +42865TIP3 H240203 6.368 8.680 0.548 0.5243 -0.6659 0.9210 +42866TIP3 OH240204 3.778 4.355 0.974 -0.6259 0.4587 0.0779 +42866TIP3 H140205 3.801 4.335 0.883 1.0836 -0.3421 0.6535 +42866TIP3 H240206 3.682 4.359 0.973 -0.6078 2.2596 -2.1042 +42867TIP3 OH240207 9.004 4.287 3.901 0.3497 0.6694 0.0460 +42867TIP3 H140208 8.950 4.342 3.958 -0.4082 0.2966 -0.3038 +42867TIP3 H240209 9.082 4.340 3.884 0.2832 1.0511 0.8824 +42868TIP3 OH240210 1.804 0.491 2.984 -0.1628 -0.0815 0.3477 +42868TIP3 H140211 1.899 0.503 2.973 -0.2860 0.1147 -0.5543 +42868TIP3 H240212 1.791 0.493 3.079 0.9862 -2.0485 0.5956 +42869TIP3 OH240213 10.837 0.517 3.472 0.3113 -0.4461 -0.1203 +42869TIP3 H140214 10.826 0.457 3.546 -1.2368 -0.6248 -0.4654 +42869TIP3 H240215 10.858 0.601 3.513 -1.1856 -0.3903 0.5823 +42870TIP3 OH240216 5.517 4.045 3.326 -0.2285 -0.5865 -0.1732 +42870TIP3 H140217 5.482 3.973 3.273 -1.4647 0.1141 -0.3478 +42870TIP3 H240218 5.451 4.058 3.395 0.0162 0.3099 -0.0954 +42871TIP3 OH240219 0.788 10.471 20.791 -0.0271 -0.0582 0.4361 +42871TIP3 H140220 0.762 10.491 20.882 -0.4542 -2.3915 0.9128 +42871TIP3 H240221 0.708 10.485 20.740 -0.2858 -0.4415 0.7297 +42872TIP3 OH240222 6.628 1.232 3.265 0.5719 0.5225 0.4693 +42872TIP3 H140223 6.559 1.221 3.331 0.5686 0.0810 0.3982 +42872TIP3 H240224 6.615 1.159 3.205 1.3508 0.1956 0.6825 +42873TIP3 OH240225 2.688 9.225 1.504 -0.4349 0.1865 0.2782 +42873TIP3 H140226 2.664 9.211 1.596 1.9561 -0.7996 0.8157 +42873TIP3 H240227 2.758 9.290 1.506 -0.7275 0.5721 -0.9156 +42874TIP3 OH240228 10.249 10.853 2.581 -0.5655 0.0274 -0.1140 +42874TIP3 H140229 10.166 10.885 2.545 -1.1441 -1.8364 -0.5477 +42874TIP3 H240230 10.316 10.891 2.524 -1.1169 1.4033 0.1253 +42875TIP3 OH240231 3.858 9.052 21.829 -0.5362 0.3441 0.1182 +42875TIP3 H140232 3.879 9.074 21.920 1.1131 -0.8999 0.0719 +42875TIP3 H240233 3.877 8.959 21.822 -1.9174 0.1171 -1.1870 +42876TIP3 OH240234 8.626 2.834 3.228 -0.0963 -0.3020 -0.8725 +42876TIP3 H140235 8.657 2.848 3.138 -0.1347 -0.3980 -0.8998 +42876TIP3 H240236 8.604 2.741 3.232 0.5240 -0.4483 -0.5770 +42877TIP3 OH240237 0.073 3.659 22.306 0.1723 -0.0348 0.0794 +42877TIP3 H140238 0.123 3.676 22.227 2.7803 -0.3670 1.5534 +42877TIP3 H240239 0.062 3.746 22.346 -0.8890 0.0957 -0.4588 +42878TIP3 OH240240 7.595 5.409 21.600 0.2573 0.2789 0.4527 +42878TIP3 H140241 7.622 5.428 21.510 -0.6381 0.1144 0.1456 +42878TIP3 H240242 7.500 5.413 21.598 0.0762 -2.3369 0.7999 +42879TIP3 OH240243 9.914 6.533 23.362 0.2461 -0.2057 -0.3658 +42879TIP3 H140244 9.965 6.613 23.371 -0.6426 0.2567 0.9142 +42879TIP3 H240245 9.970 6.465 23.401 1.1403 -0.3165 -1.7485 +42880TIP3 OH240246 0.695 1.340 1.209 -0.5086 -0.3804 0.2488 +42880TIP3 H140247 0.750 1.262 1.213 0.6824 0.2860 -1.7247 +42880TIP3 H240248 0.753 1.409 1.178 -1.1574 1.7188 3.2455 +42881TIP3 OH240249 11.231 9.840 0.532 -0.5994 0.0647 -0.3514 +42881TIP3 H140250 11.279 9.803 0.458 0.0839 0.3638 -0.0661 +42881TIP3 H240251 11.139 9.824 0.511 -0.4114 0.0632 -1.2148 +42882TIP3 OH240252 8.752 0.983 20.884 -0.2982 0.3533 0.3584 +42882TIP3 H140253 8.778 0.957 20.972 0.1086 0.0664 0.1542 +42882TIP3 H240254 8.784 0.913 20.828 -0.7084 0.4509 -0.0015 +42883TIP3 OH240255 7.433 4.257 2.033 -0.4363 0.2997 -0.1173 +42883TIP3 H140256 7.499 4.194 2.060 -0.6601 0.3449 0.5681 +42883TIP3 H240257 7.481 4.337 2.014 -0.2170 0.1109 -0.3482 +42884TIP3 OH240258 4.696 3.599 2.367 0.0182 -0.6925 -0.6453 +42884TIP3 H140259 4.624 3.578 2.308 0.4318 -1.1931 -0.9783 +42884TIP3 H240260 4.775 3.591 2.313 0.4033 -1.1943 -0.0296 +42885TIP3 OH240261 4.173 1.473 20.859 -0.1084 -0.3551 0.4337 +42885TIP3 H140262 4.168 1.502 20.768 0.0553 1.2063 0.9049 +42885TIP3 H240263 4.263 1.441 20.869 -0.7310 -2.6445 -0.5133 +42886TIP3 OH240264 7.700 5.287 19.381 0.0971 -0.2654 -0.3535 +42886TIP3 H140265 7.684 5.374 19.417 -1.2919 -0.5496 -0.2228 +42886TIP3 H240266 7.781 5.258 19.423 -0.6078 0.0759 1.3118 +42887TIP3 OH240267 8.748 1.183 0.206 0.2470 -1.1106 -0.6586 +42887TIP3 H140268 8.831 1.201 0.160 0.3409 -0.4096 -0.2440 +42887TIP3 H240269 8.711 1.108 0.161 0.8253 -1.0598 -1.2365 +42888TIP3 OH240270 9.206 5.455 0.925 -0.6485 -0.6371 -0.1805 +42888TIP3 H140271 9.114 5.476 0.940 -0.2717 0.6208 0.5116 +42888TIP3 H240272 9.235 5.415 1.008 -0.7351 -1.6538 -0.6315 +42889TIP3 OH240273 6.792 10.352 1.038 -0.1412 -0.7076 -0.0490 +42889TIP3 H140274 6.864 10.297 1.006 0.5329 -1.4481 2.4797 +42889TIP3 H240275 6.752 10.301 1.108 -0.4706 1.3621 1.3836 +42890TIP3 OH240276 8.636 4.993 21.665 -0.8218 0.7156 -0.2431 +42890TIP3 H140277 8.631 5.087 21.644 1.7468 1.1382 0.5886 +42890TIP3 H240278 8.555 4.975 21.712 -1.7633 2.3045 -1.1420 +42891TIP3 OH240279 5.048 0.797 20.599 -0.2995 -0.2901 0.5593 +42891TIP3 H140280 5.061 0.764 20.688 -1.8832 -1.8667 0.2871 +42891TIP3 H240281 5.135 0.825 20.570 0.6478 -1.6848 1.8752 +42892TIP3 OH240282 5.905 9.276 23.519 -0.1589 -0.2763 0.0524 +42892TIP3 H140283 5.930 9.341 23.453 -0.4547 -0.0974 0.1149 +42892TIP3 H240284 5.945 9.194 23.489 2.5024 0.4429 1.3387 +42893TIP3 OH240285 8.891 6.498 2.344 -0.4625 0.0192 0.5118 +42893TIP3 H140286 8.812 6.458 2.379 0.3908 -1.4621 0.8194 +42893TIP3 H240287 8.929 6.431 2.287 1.3602 0.1181 1.5507 +42894TIP3 OH240288 1.411 9.595 22.142 0.0097 -0.0810 -0.2779 +42894TIP3 H140289 1.344 9.537 22.108 -0.7059 -0.1813 1.1974 +42894TIP3 H240290 1.461 9.541 22.204 -0.8102 0.8822 1.2833 +42895TIP3 OH240291 8.540 2.534 22.101 -0.0140 0.1602 -0.1143 +42895TIP3 H140292 8.562 2.453 22.147 -0.4814 0.7270 1.1440 +42895TIP3 H240293 8.530 2.507 22.010 -1.2140 -1.4109 0.4327 +42896TIP3 OH240294 4.488 6.122 21.306 -0.2426 0.2752 -0.0703 +42896TIP3 H140295 4.404 6.143 21.265 -1.0762 0.0398 1.4565 +42896TIP3 H240296 4.480 6.030 21.332 0.4608 0.2729 0.1431 +42897TIP3 OH240297 11.242 5.688 20.193 -0.2705 0.7312 -0.0297 +42897TIP3 H140298 11.175 5.631 20.231 0.2199 -0.1724 -0.4900 +42897TIP3 H240299 11.192 5.756 20.147 -0.8654 0.5654 0.3575 +42898TIP3 OH240300 8.388 6.831 0.405 -0.1913 0.4822 0.0578 +42898TIP3 H140301 8.387 6.857 0.498 -1.2330 -1.5575 0.6586 +42898TIP3 H240302 8.300 6.848 0.374 0.4515 2.2537 -0.9420 +42899TIP3 OH240303 10.835 6.745 3.015 -0.0467 0.7285 0.5995 +42899TIP3 H140304 10.913 6.783 2.974 -0.4422 2.4831 1.3732 +42899TIP3 H240305 10.797 6.817 3.065 -3.3067 0.5442 -1.3263 +42900TIP3 OH240306 7.279 1.054 0.659 -0.0751 0.5000 0.4325 +42900TIP3 H140307 7.270 1.135 0.609 0.9905 1.3562 1.5831 +42900TIP3 H240308 7.196 1.046 0.707 -0.8108 0.0504 -0.8611 +42901TIP3 OH240309 5.741 3.773 3.758 -0.0515 0.1237 -0.0695 +42901TIP3 H140310 5.650 3.799 3.746 -1.2338 -2.9727 1.2464 +42901TIP3 H240311 5.773 3.830 3.829 -2.5406 -1.7555 2.7843 +42902TIP3 OH240312 11.047 9.938 21.811 -0.1111 -0.1207 0.4256 +42902TIP3 H140313 11.101 9.860 21.800 -0.3559 -0.2924 0.4261 +42902TIP3 H240314 11.043 9.952 21.905 1.6813 1.1331 0.3687 +42903TIP3 OH240315 0.739 8.093 23.001 -0.1784 0.8076 0.3066 +42903TIP3 H140316 0.732 8.182 23.036 1.1306 1.2628 -0.5280 +42903TIP3 H240317 0.695 8.097 22.916 0.3171 0.7824 0.0500 +42904TIP3 OH240318 8.662 1.329 23.527 0.2642 0.1242 -0.2695 +42904TIP3 H140319 8.655 1.396 23.595 -0.7144 1.0544 -1.2490 +42904TIP3 H240320 8.743 1.283 23.547 0.3048 0.7672 1.1713 +42905TIP3 OH240321 11.699 0.696 2.618 0.0227 0.1162 0.3169 +42905TIP3 H140322 11.720 0.614 2.663 -0.2457 0.0933 0.4032 +42905TIP3 H240323 11.669 0.669 2.531 0.7641 0.1735 0.0371 +42906TIP3 OH240324 1.462 3.892 20.987 -0.0452 0.0163 -0.1897 +42906TIP3 H140325 1.397 3.962 20.992 1.6468 1.6084 1.2604 +42906TIP3 H240326 1.524 3.922 20.921 1.3431 0.5662 1.2865 +42907TIP3 OH240327 8.315 1.156 21.556 -0.3548 0.2179 -0.1103 +42907TIP3 H140328 8.240 1.207 21.588 -0.2109 -0.0707 0.7176 +42907TIP3 H240329 8.341 1.200 21.475 -1.3554 0.3812 -0.3576 +42908TIP3 OH240330 6.727 3.849 21.847 -0.1017 -0.0187 -0.1816 +42908TIP3 H140331 6.689 3.763 21.863 -0.8283 0.3094 -0.1352 +42908TIP3 H240332 6.654 3.904 21.822 0.2007 0.8229 0.7179 +42909TIP3 OH240333 5.217 9.118 3.707 0.2558 -0.2507 -0.3076 +42909TIP3 H140334 5.184 9.168 3.632 0.8228 0.7129 0.0748 +42909TIP3 H240335 5.206 9.176 3.782 -0.7611 -1.3868 0.4604 +42910TIP3 OH240336 8.411 0.361 2.188 0.0710 0.6449 -0.2845 +42910TIP3 H140337 8.448 0.278 2.156 -2.1863 -1.2161 1.5292 +42910TIP3 H240338 8.325 0.337 2.222 -1.0885 3.9715 -0.5254 +42911TIP3 OH240339 10.052 10.352 23.025 -0.0517 -0.6784 0.3329 +42911TIP3 H140340 10.090 10.401 23.098 -1.1450 1.2449 -0.3049 +42911TIP3 H240341 10.014 10.419 22.968 1.3080 -2.0198 -2.3807 +42912TIP3 OH240342 3.619 3.957 20.533 0.2100 0.5812 0.4784 +42912TIP3 H140343 3.563 3.880 20.537 0.9377 -0.0176 -0.3451 +42912TIP3 H240344 3.558 4.031 20.531 -0.5231 -0.0103 0.3406 +42913TIP3 OH240345 3.101 4.682 19.812 0.1092 -0.6891 -0.4595 +42913TIP3 H140346 3.195 4.669 19.802 -0.0868 -0.9592 -2.4671 +42913TIP3 H240347 3.070 4.606 19.860 0.8001 -1.0866 -0.6392 +42914TIP3 OH240348 0.151 9.672 21.418 0.1686 -0.2567 0.0954 +42914TIP3 H140349 0.140 9.654 21.511 -2.6391 -0.7434 -0.2643 +42914TIP3 H240350 0.152 9.767 21.411 1.6356 -0.2055 0.7006 +42915TIP3 OH240351 1.661 8.170 20.007 0.4902 -0.1397 -0.3967 +42915TIP3 H140352 1.708 8.088 20.020 -0.1223 -0.2249 1.6283 +42915TIP3 H240353 1.594 8.149 19.942 0.2753 -1.2877 0.1767 +42916TIP3 OH240354 6.965 4.918 22.695 -0.4552 0.4130 -0.0395 +42916TIP3 H140355 6.879 4.945 22.664 -0.7792 -1.7395 -1.2780 +42916TIP3 H240356 7.007 4.881 22.618 2.0630 2.3529 0.2680 +42917TIP3 OH240357 8.780 0.481 22.447 0.4852 0.0787 -0.0272 +42917TIP3 H140358 8.778 0.385 22.447 0.4831 0.0788 -0.3943 +42917TIP3 H240359 8.722 0.506 22.376 -1.6292 0.4126 1.7045 +42918TIP3 OH240360 3.427 2.116 1.125 0.2507 0.3026 -0.5706 +42918TIP3 H140361 3.347 2.134 1.075 -0.0905 -0.8099 -0.4562 +42918TIP3 H240362 3.418 2.168 1.204 0.2696 1.2145 -1.1538 +42919TIP3 OH240363 3.383 3.456 21.632 -0.4318 0.0918 0.0903 +42919TIP3 H140364 3.461 3.402 21.618 -0.1810 0.3968 0.3144 +42919TIP3 H240365 3.344 3.422 21.712 -0.8123 -0.3943 -0.2947 +42920TIP3 OH240366 3.016 2.819 22.931 -0.4265 0.3482 0.5676 +42920TIP3 H140367 3.063 2.738 22.950 -0.9265 0.1637 1.0595 +42920TIP3 H240368 3.053 2.851 22.849 0.0243 -0.1885 0.5618 +42921TIP3 OH240369 7.997 2.127 20.996 0.6997 -0.1302 -1.0040 +42921TIP3 H140370 8.054 2.192 20.956 -0.2872 2.7343 1.9040 +42921TIP3 H240371 8.053 2.078 21.055 0.4772 2.1093 1.2033 +42922TIP3 OH240372 2.901 2.545 22.591 -0.1247 -0.6378 -0.6378 +42922TIP3 H140373 2.861 2.472 22.639 -0.2376 -1.0981 -1.4088 +42922TIP3 H240374 2.912 2.614 22.657 -0.8727 -1.0116 -0.1011 +42923TIP3 OH240375 8.055 3.384 2.097 -0.1108 0.1813 0.2432 +42923TIP3 H140376 8.145 3.412 2.078 -0.0791 -0.2497 -0.2907 +42923TIP3 H240377 8.026 3.440 2.168 1.2427 -0.8953 1.7097 +42924TIP3 OH240378 4.323 4.128 23.345 -0.4658 0.2686 -0.0752 +42924TIP3 H140379 4.320 4.216 23.306 0.9285 0.5477 0.4087 +42924TIP3 H240380 4.266 4.134 23.422 2.2395 1.8391 1.9973 +42925TIP3 OH240381 2.667 9.324 2.623 0.4578 0.7430 0.7002 +42925TIP3 H140382 2.624 9.381 2.688 1.4080 2.1794 0.1090 +42925TIP3 H240383 2.596 9.269 2.590 -0.6118 1.9226 0.9395 +42926TIP3 OH240384 3.159 8.879 3.049 -0.1707 0.2328 -0.3367 +42926TIP3 H140385 3.217 8.951 3.023 -2.3339 0.9483 -3.7496 +42926TIP3 H240386 3.094 8.920 3.106 1.1021 -0.0615 1.4170 +42927TIP3 OH240387 2.817 3.591 20.157 0.0231 -0.0662 -0.2886 +42927TIP3 H140388 2.858 3.527 20.216 -0.6746 -1.4662 -1.2516 +42927TIP3 H240389 2.725 3.563 20.153 -0.1790 0.6852 -1.1613 +42928TIP3 OH240390 1.764 3.371 22.355 -0.1558 0.0966 0.2829 +42928TIP3 H140391 1.723 3.445 22.309 -2.1490 -1.1564 -0.0781 +42928TIP3 H240392 1.694 3.307 22.364 1.8385 -2.3856 -0.7202 +42929TIP3 OH240393 3.827 6.776 1.178 -0.1437 -0.3905 -0.8571 +42929TIP3 H140394 3.787 6.722 1.111 -1.4330 -1.7751 0.9444 +42929TIP3 H240395 3.903 6.727 1.207 -1.0843 -1.1199 0.4937 +42930TIP3 OH240396 2.316 8.057 19.425 0.4601 -0.1852 0.0296 +42930TIP3 H140397 2.404 8.061 19.390 1.1530 -1.1471 1.5679 +42930TIP3 H240398 2.275 7.984 19.378 0.9042 -0.5615 0.2229 +42931TIP3 OH240399 9.468 6.735 21.212 -0.5081 -0.2076 -0.0238 +42931TIP3 H140400 9.469 6.654 21.161 -0.9638 -0.6243 0.6063 +42931TIP3 H240401 9.550 6.778 21.191 -0.1886 -0.9095 -0.2561 +42932TIP3 OH240402 10.689 4.042 1.858 0.2979 0.0617 0.8014 +42932TIP3 H140403 10.765 4.090 1.827 1.7280 -2.5455 -0.0821 +42932TIP3 H240404 10.655 4.094 1.930 2.9482 1.3380 1.2469 +42933TIP3 OH240405 2.097 7.035 19.667 0.3890 -0.1006 0.5423 +42933TIP3 H140406 2.191 7.019 19.672 0.0515 -2.7147 0.2698 +42933TIP3 H240407 2.086 7.100 19.598 2.0164 0.6585 0.9688 +42934TIP3 OH240408 7.960 8.336 20.230 -0.5268 0.5336 -0.2956 +42934TIP3 H140409 7.873 8.329 20.267 -0.6175 0.9023 -0.4360 +42934TIP3 H240410 7.976 8.430 20.222 -0.1588 0.4690 -0.3625 +42935TIP3 OH240411 6.761 8.768 22.891 -0.0628 -0.4728 -0.1933 +42935TIP3 H140412 6.803 8.717 22.822 1.1075 -0.2029 0.3012 +42935TIP3 H240413 6.810 8.746 22.971 0.3579 1.2427 0.0657 +42936TIP3 OH240414 2.110 6.677 19.939 -0.3741 0.3221 0.2754 +42936TIP3 H140415 2.076 6.636 20.019 -0.9828 0.2754 -0.0030 +42936TIP3 H240416 2.035 6.725 19.903 -0.1896 0.0773 -0.4410 +42937TIP3 OH240417 9.238 4.457 0.550 -0.2880 -0.4219 0.0894 +42937TIP3 H140418 9.230 4.372 0.591 -1.0622 -0.7266 -0.6468 +42937TIP3 H240419 9.162 4.506 0.582 -0.2029 -0.2351 0.0065 +42938TIP3 OH240420 0.445 3.589 0.665 -0.1930 0.2516 -0.1815 +42938TIP3 H140421 0.365 3.641 0.663 -0.9520 -0.8813 -0.2615 +42938TIP3 H240422 0.417 3.502 0.693 0.8221 -0.4832 -1.3052 +42939TIP3 OH240423 2.798 0.639 1.275 -0.2102 0.0456 0.3167 +42939TIP3 H140424 2.862 0.621 1.344 0.3047 0.8958 0.0718 +42939TIP3 H240425 2.822 0.725 1.241 0.4231 -0.9482 -1.9167 +42940TIP3 OH240426 8.623 6.725 2.995 -0.8101 -0.0708 -0.8667 +42940TIP3 H140427 8.626 6.655 3.061 -1.3652 0.0527 -0.7066 +42940TIP3 H240428 8.532 6.754 2.995 -1.0217 -0.6687 -2.3117 +42941TIP3 OH240429 7.928 1.849 0.009 -0.6310 0.2292 0.1104 +42941TIP3 H140430 8.017 1.820 0.031 0.3745 1.5869 -1.8542 +42941TIP3 H240431 7.927 1.942 0.033 -1.0258 0.5791 -1.2133 +42942TIP3 OH240432 7.924 4.507 3.367 0.0274 0.4510 -0.3796 +42942TIP3 H140433 7.871 4.506 3.447 -0.2552 0.9725 -0.5546 +42942TIP3 H240434 7.869 4.462 3.302 -0.0363 0.6443 -0.4596 +42943TIP3 OH240435 10.158 8.742 2.372 -0.1947 0.0351 0.6750 +42943TIP3 H140436 10.086 8.803 2.386 1.3587 2.1058 0.1966 +42943TIP3 H240437 10.132 8.691 2.295 -0.6946 1.5131 -0.1838 +42944TIP3 OH240438 8.521 3.206 3.075 0.2201 -0.3148 0.2461 +42944TIP3 H140439 8.546 3.237 2.988 0.1385 2.7445 1.1925 +42944TIP3 H240440 8.590 3.239 3.133 -0.8312 -0.4294 1.6166 +42945TIP3 OH240441 10.685 6.267 1.029 0.0673 -0.1608 0.1248 +42945TIP3 H140442 10.775 6.241 1.051 0.1244 0.0991 0.1985 +42945TIP3 H240443 10.630 6.206 1.078 0.2022 -0.7398 -0.4252 +42946TIP3 OH240444 0.631 6.835 1.840 0.1389 -0.6394 0.3590 +42946TIP3 H140445 0.665 6.924 1.836 -0.8937 -0.2109 0.6513 +42946TIP3 H240446 0.616 6.819 1.933 1.1861 -1.4714 0.3969 +42947TIP3 OH240447 2.739 7.194 2.862 0.1742 -0.5972 0.2885 +42947TIP3 H140448 2.696 7.126 2.914 -0.4399 -0.8365 -0.5096 +42947TIP3 H240449 2.705 7.276 2.898 0.9972 -0.6857 1.3273 +42948TIP3 OH240450 6.393 7.630 1.275 0.3740 -0.2916 0.2111 +42948TIP3 H140451 6.463 7.688 1.244 2.5396 -2.1384 1.3155 +42948TIP3 H240452 6.401 7.633 1.371 0.1259 -1.8397 0.3124 +42949TIP3 OH240453 0.059 0.843 19.883 0.4661 0.1552 -0.2653 +42949TIP3 H140454 0.030 0.903 19.814 -0.6139 1.1807 1.0210 +42949TIP3 H240455 0.015 0.760 19.862 2.4458 -0.4701 -2.3937 +42950TIP3 OH240456 9.635 10.305 21.478 0.2047 -0.1775 -0.6627 +42950TIP3 H140457 9.618 10.300 21.572 0.3540 2.5828 -0.4006 +42950TIP3 H240458 9.566 10.363 21.445 0.6687 -0.4224 -2.1151 +42951TIP3 OH240459 8.845 3.835 21.712 -0.3360 -0.0047 0.0779 +42951TIP3 H140460 8.799 3.769 21.660 0.4929 1.5445 -2.8458 +42951TIP3 H240461 8.782 3.859 21.780 -1.8560 -1.5136 -0.6998 +42952TIP3 OH240462 1.973 6.191 2.673 0.0836 0.2270 0.1930 +42952TIP3 H140463 1.961 6.281 2.704 0.7113 0.3439 0.1141 +42952TIP3 H240464 1.997 6.200 2.581 -0.6743 -0.0668 -0.0356 +42953TIP3 OH240465 0.057 3.663 23.113 -0.3397 -0.0353 -0.9549 +42953TIP3 H140466 0.045 3.574 23.078 -3.2743 0.2452 -0.8975 +42953TIP3 H240467 0.003 3.665 23.192 0.7119 1.4551 -0.2166 +42954TIP3 OH240468 7.667 4.093 21.625 -0.0039 -0.1620 -0.3584 +42954TIP3 H140469 7.626 4.029 21.566 -0.8414 0.3660 -0.3769 +42954TIP3 H240470 7.622 4.175 21.605 -1.0017 -0.1600 1.6887 +42955TIP3 OH240471 9.880 8.378 2.457 -0.0031 0.2357 0.0404 +42955TIP3 H140472 9.800 8.359 2.506 1.1138 0.2763 2.0184 +42955TIP3 H240473 9.930 8.436 2.515 1.7716 -0.3851 -0.7752 +42956TIP3 OH240474 8.333 0.424 21.158 0.3765 -0.4264 0.0636 +42956TIP3 H140475 8.421 0.461 21.158 1.1335 -1.5227 4.8159 +42956TIP3 H240476 8.346 0.330 21.171 -1.4380 -0.5630 1.2548 +42957TIP3 OH240477 7.834 7.384 1.545 -0.8634 0.4383 0.0579 +42957TIP3 H140478 7.926 7.399 1.566 -0.6393 -0.5462 -0.1430 +42957TIP3 H240479 7.829 7.290 1.528 -1.7568 0.6052 -0.6816 +42958TIP3 OH240480 0.923 4.457 21.703 0.2462 -0.1379 -0.0808 +42958TIP3 H140481 1.008 4.489 21.673 0.6613 -1.3583 -0.2521 +42958TIP3 H240482 0.911 4.499 21.789 0.8421 0.3362 -0.2180 +42959TIP3 OH240483 4.682 11.059 2.101 -0.5324 -0.0165 -0.3302 +42959TIP3 H140484 4.648 11.122 2.038 1.9601 2.3450 0.4830 +42959TIP3 H240485 4.619 11.060 2.173 -2.7956 -1.8750 -2.1390 +42960TIP3 OH240486 11.217 1.809 20.661 -0.0351 -0.5355 -0.0835 +42960TIP3 H140487 11.198 1.849 20.576 0.5758 1.1240 0.5408 +42960TIP3 H240488 11.166 1.860 20.724 -0.5683 -1.8166 0.5674 +42961TIP3 OH240489 9.959 9.963 1.771 0.1746 0.3731 0.4896 +42961TIP3 H140490 9.935 9.904 1.842 -2.5575 1.0233 0.2005 +42961TIP3 H240491 9.955 9.908 1.692 -0.1819 0.4290 0.4673 +42962TIP3 OH240492 10.486 6.645 2.050 0.3934 0.0298 -0.0687 +42962TIP3 H140493 10.455 6.686 2.131 -0.1838 0.6246 -0.5879 +42962TIP3 H240494 10.426 6.572 2.036 -0.6597 1.0279 -0.9361 +42963TIP3 OH240495 4.806 5.184 3.029 0.2911 -0.3218 -0.5760 +42963TIP3 H140496 4.803 5.278 3.013 0.6267 -0.1494 0.3551 +42963TIP3 H240497 4.856 5.174 3.109 0.1068 -1.2857 -0.5650 +42964TIP3 OH240498 6.877 10.958 20.575 0.0512 0.5147 0.5258 +42964TIP3 H140499 6.871 10.891 20.507 0.3965 -2.1289 2.9307 +42964TIP3 H240500 6.850 10.914 20.655 -0.4762 3.5281 2.1631 +42965TIP3 OH240501 3.825 11.030 0.493 -0.6372 0.0213 -0.3813 +42965TIP3 H140502 3.873 11.000 0.570 -0.3015 1.6586 0.0895 +42965TIP3 H240503 3.892 11.060 0.432 -0.9757 1.0052 -0.2954 +42966TIP3 OH240504 0.972 5.708 20.689 -0.3347 -0.6535 0.1424 +42966TIP3 H140505 0.991 5.629 20.740 -1.4156 -1.7207 -1.0356 +42966TIP3 H240506 0.890 5.741 20.727 0.2339 0.0626 0.7836 +42967TIP3 OH240507 7.221 9.580 22.769 -0.0336 -0.4467 -0.1104 +42967TIP3 H140508 7.269 9.635 22.708 0.6974 -1.0466 -0.1045 +42967TIP3 H240509 7.288 9.520 22.805 -0.9124 -1.8176 -0.6659 +42968TIP3 OH240510 0.359 0.343 1.891 0.0580 -0.4753 -0.1687 +42968TIP3 H140511 0.317 0.420 1.854 -0.7147 -1.2440 -0.9520 +42968TIP3 H240512 0.350 0.276 1.823 -0.1363 -1.5249 0.8569 +42969TIP3 OH240513 9.344 2.269 22.385 -0.2209 0.3542 0.9357 +42969TIP3 H140514 9.255 2.260 22.352 -0.1697 0.1720 0.8474 +42969TIP3 H240515 9.368 2.181 22.414 -0.3087 0.5364 1.5762 +42970TIP3 OH240516 0.726 7.368 4.407 0.0044 -0.2624 0.0212 +42970TIP3 H140517 0.750 7.287 4.362 1.1379 1.3003 -2.3948 +42970TIP3 H240518 0.655 7.405 4.355 -0.5210 0.2960 1.1037 +42971TIP3 OH240519 10.818 7.007 22.290 0.7124 0.4808 0.3660 +42971TIP3 H140520 10.774 6.966 22.216 -0.0640 0.9048 0.5792 +42971TIP3 H240521 10.911 7.001 22.269 0.6379 -1.4075 0.4133 +42972TIP3 OH240522 9.543 9.621 23.481 0.2119 0.2032 -0.2204 +42972TIP3 H140523 9.552 9.714 23.500 1.8309 0.1476 -0.6131 +42972TIP3 H240524 9.452 9.612 23.450 -0.2156 1.4887 0.5819 +42973TIP3 OH240525 2.125 8.268 1.751 -0.1085 0.0928 0.1113 +42973TIP3 H140526 2.040 8.241 1.716 -0.2666 -0.7962 1.1354 +42973TIP3 H240527 2.162 8.188 1.788 1.3672 0.3700 -0.6631 +42974TIP3 OH240528 7.447 8.186 21.154 0.8096 0.1200 -0.4564 +42974TIP3 H140529 7.363 8.209 21.113 0.6964 1.0243 0.2432 +42974TIP3 H240530 7.483 8.117 21.099 -0.3163 -0.1579 -0.8667 +42975TIP3 OH240531 2.105 4.789 19.742 -0.4543 -0.1413 0.2293 +42975TIP3 H140532 2.099 4.720 19.808 -0.3066 0.6891 1.1371 +42975TIP3 H240533 2.062 4.865 19.782 2.5113 1.4078 0.7698 +42976TIP3 OH240534 8.672 3.449 23.228 -0.0145 0.1128 -0.3589 +42976TIP3 H140535 8.664 3.517 23.295 -1.1009 -0.3488 -0.0023 +42976TIP3 H240536 8.583 3.420 23.212 0.4617 -1.5052 -0.2194 +42977TIP3 OH240537 7.261 11.606 0.294 0.0136 -0.2482 0.1712 +42977TIP3 H140538 7.203 11.595 0.219 -0.1323 -2.6716 0.5435 +42977TIP3 H240539 7.316 11.528 0.293 -0.0467 -0.4058 2.6150 +42978TIP3 OH240540 4.535 5.626 0.303 -0.1473 0.5853 -0.1864 +42978TIP3 H140541 4.508 5.544 0.261 0.7069 0.2692 -0.1479 +42978TIP3 H240542 4.616 5.603 0.349 -0.4306 1.2190 0.6395 +42979TIP3 OH240543 11.548 9.706 3.018 -0.1069 -0.2052 -0.3868 +42979TIP3 H140544 11.458 9.738 3.014 0.2511 0.8855 -0.1068 +42979TIP3 H240545 11.599 9.782 3.047 0.8805 -0.8481 -0.3971 +42980TIP3 OH240546 6.764 7.901 0.111 -0.4528 0.1194 -0.3448 +42980TIP3 H140547 6.754 7.963 0.184 -1.2589 1.4492 -1.5199 +42980TIP3 H240548 6.847 7.925 0.071 0.1517 -0.8295 0.3114 +42981TIP3 OH240549 3.363 5.991 3.896 -0.5442 0.6236 -0.2696 +42981TIP3 H140550 3.348 6.083 3.913 -1.9257 0.3849 -0.1310 +42981TIP3 H240551 3.370 5.985 3.800 0.2373 0.9552 -0.2414 +42982TIP3 OH240552 11.208 10.485 2.947 0.1026 0.1728 0.0132 +42982TIP3 H140553 11.291 10.444 2.975 -0.5593 -0.7103 0.7835 +42982TIP3 H240554 11.159 10.413 2.908 -0.4059 0.6346 -0.2011 +42983TIP3 OH240555 10.009 10.085 1.460 0.0943 -0.4024 -0.0683 +42983TIP3 H140556 9.954 10.060 1.533 0.9778 1.6948 1.4062 +42983TIP3 H240557 10.095 10.048 1.481 0.2414 -0.1947 -0.2973 +42984TIP3 OH240558 2.683 4.493 2.121 0.4296 0.3869 -0.1872 +42984TIP3 H140559 2.707 4.502 2.213 -1.7009 -0.1701 0.4850 +42984TIP3 H240560 2.730 4.415 2.092 2.0924 1.2587 0.0348 +42985TIP3 OH240561 5.235 2.793 23.285 -0.3584 -0.0253 -0.2696 +42985TIP3 H140562 5.270 2.705 23.296 -1.8836 -0.4875 1.1934 +42985TIP3 H240563 5.178 2.807 23.361 -1.5055 1.5631 -1.3445 +42986TIP3 OH240564 11.454 1.737 1.102 -0.2922 -0.3778 -0.0826 +42986TIP3 H140565 11.413 1.791 1.035 -0.2405 -0.3859 -0.1199 +42986TIP3 H240566 11.426 1.648 1.080 -0.5654 -0.3432 0.1124 +42987TIP3 OH240567 7.978 10.588 0.538 -0.2055 0.1655 -0.2498 +42987TIP3 H140568 7.943 10.529 0.605 -3.6959 0.2247 -1.8077 +42987TIP3 H240569 7.944 10.674 0.563 -0.6673 0.3582 -1.4782 +42988TIP3 OH240570 11.382 7.711 3.032 0.2757 -0.5052 0.0848 +42988TIP3 H140571 11.427 7.764 2.966 0.9136 -0.4183 0.5834 +42988TIP3 H240572 11.289 7.731 3.020 0.6180 3.2003 2.3271 +42989TIP3 OH240573 2.675 3.286 2.035 -0.8799 -0.4962 0.2150 +42989TIP3 H140574 2.722 3.345 1.976 1.2858 -2.0684 0.2625 +42989TIP3 H240575 2.646 3.214 1.979 -1.7717 -0.3813 0.5103 +42990TIP3 OH240576 10.832 6.956 20.763 -0.0250 0.4566 -0.0131 +42990TIP3 H140577 10.750 6.921 20.797 -0.5275 2.3089 0.7871 +42990TIP3 H240578 10.899 6.898 20.799 -0.7711 0.6132 1.7156 +42991TIP3 OH240579 4.168 1.982 2.821 -0.1775 -0.2169 -0.0025 +42991TIP3 H140580 4.118 2.003 2.742 -0.0260 1.8331 0.4039 +42991TIP3 H240581 4.255 1.960 2.790 -0.9678 -2.8523 -0.6384 +42992TIP3 OH240582 5.530 10.554 0.943 0.0111 -0.0304 0.6097 +42992TIP3 H140583 5.596 10.579 1.008 -0.8028 -0.6669 1.7128 +42992TIP3 H240584 5.518 10.632 0.889 2.2358 -0.1368 -0.1446 +42993TIP3 OH240585 4.770 4.550 22.877 0.0397 0.1515 0.3885 +42993TIP3 H140586 4.751 4.458 22.891 1.5035 -0.4787 -1.4108 +42993TIP3 H240587 4.834 4.573 22.944 0.8693 -0.6010 -0.1270 +42994TIP3 OH240588 5.979 1.437 1.990 -0.0859 0.0321 0.0301 +42994TIP3 H140589 6.057 1.405 1.945 -1.0312 0.1253 -1.7548 +42994TIP3 H240590 5.927 1.479 1.922 -2.7714 -2.0241 0.6429 +42995TIP3 OH240591 1.169 11.236 22.891 -0.1074 -0.1689 -0.1792 +42995TIP3 H140592 1.116 11.275 22.822 0.7795 0.6097 -0.4357 +42995TIP3 H240593 1.237 11.187 22.845 0.3063 0.1024 0.1319 +42996TIP3 OH240594 9.473 9.894 23.164 0.2480 -0.4132 0.1121 +42996TIP3 H140595 9.566 9.916 23.165 -0.2123 1.8370 -0.4796 +42996TIP3 H240596 9.467 9.814 23.112 1.9964 -1.6048 1.6446 +42997TIP3 OH240597 4.155 7.010 3.481 0.1182 0.1570 0.2448 +42997TIP3 H140598 4.119 7.031 3.567 0.9798 -0.5826 0.8072 +42997TIP3 H240599 4.248 7.030 3.488 0.1281 0.5063 -0.6629 +42998TIP3 OH240600 11.356 8.084 0.479 0.4317 -0.1412 0.1417 +42998TIP3 H140601 11.277 8.107 0.528 -0.4358 0.5051 -1.4755 +42998TIP3 H240602 11.329 8.010 0.424 0.5114 0.9537 -1.4270 +42999TIP3 OH240603 9.669 9.378 21.974 -0.0865 0.1922 -0.2557 +42999TIP3 H140604 9.594 9.366 21.915 0.3693 -1.1891 -0.5843 +42999TIP3 H240605 9.703 9.290 21.988 0.9077 0.7003 0.6560 +43000TIP3 OH240606 11.187 8.966 0.194 0.2590 -0.7458 -0.4528 +43000TIP3 H140607 11.218 8.990 0.107 -0.0130 0.9878 -0.1003 +43000TIP3 H240608 11.112 8.908 0.177 -1.3093 1.4282 -1.4857 +43001TIP3 OH240609 4.646 2.551 2.095 0.0687 0.0501 -0.2790 +43001TIP3 H140610 4.569 2.521 2.047 0.8284 -1.0975 -0.8342 +43001TIP3 H240611 4.687 2.615 2.037 -0.3734 0.5367 -0.0562 +43002TIP3 OH240612 8.592 5.142 2.378 0.1179 0.0797 0.0319 +43002TIP3 H140613 8.521 5.118 2.319 0.3062 -1.4281 0.3872 +43002TIP3 H240614 8.553 5.207 2.437 -0.1824 1.3165 -1.4478 +43003TIP3 OH240615 1.778 1.924 21.152 -0.0749 -0.3586 0.0097 +43003TIP3 H140616 1.717 1.916 21.225 -0.5957 -0.7587 -0.4635 +43003TIP3 H240617 1.756 2.008 21.111 1.1336 0.5324 1.1240 +43004TIP3 OH240618 0.737 8.695 19.802 -0.5650 -0.5776 0.2960 +43004TIP3 H140619 0.727 8.788 19.783 -1.2206 -0.5300 0.8122 +43004TIP3 H240620 0.745 8.653 19.717 -1.5256 -0.1757 -0.0118 +43005TIP3 OH240621 10.224 3.095 20.244 -0.4415 -0.2160 0.0116 +43005TIP3 H140622 10.183 3.019 20.203 0.7128 -3.0453 3.5726 +43005TIP3 H240623 10.163 3.121 20.313 0.7337 -0.3066 1.1343 +43006TIP3 OH240624 4.044 8.379 0.477 0.6199 -0.3522 -0.0529 +43006TIP3 H140625 4.077 8.345 0.560 1.2859 -1.3679 -0.7099 +43006TIP3 H240626 4.111 8.354 0.413 -0.0437 0.1234 -0.9454 +43007TIP3 OH240627 3.909 8.246 1.990 0.6318 -0.2552 -0.2293 +43007TIP3 H140628 3.905 8.207 1.903 -1.4959 -2.4302 0.7469 +43007TIP3 H240629 3.831 8.214 2.035 1.1365 1.5859 2.1896 +43008TIP3 OH240630 0.827 6.975 1.589 -0.1504 -0.0481 0.3681 +43008TIP3 H140631 0.755 7.022 1.547 0.1068 -0.1104 -0.1497 +43008TIP3 H240632 0.868 7.041 1.645 0.1628 0.3306 -0.2947 +43009TIP3 OH240633 6.064 2.758 21.707 0.6358 0.0151 -0.6841 +43009TIP3 H140634 5.979 2.804 21.705 0.7646 0.5048 1.7225 +43009TIP3 H240635 6.054 2.686 21.645 -0.8341 1.2189 -1.9211 +43010TIP3 OH240636 3.835 3.984 1.548 0.0894 -0.2120 0.8594 +43010TIP3 H140637 3.825 3.985 1.643 0.1737 1.3720 0.8891 +43010TIP3 H240638 3.929 3.988 1.533 0.0536 2.3286 0.7949 +43011TIP3 OH240639 1.072 2.956 19.482 0.7156 -0.0225 -0.7200 +43011TIP3 H140640 1.098 3.017 19.551 0.6946 1.7137 -2.1597 +43011TIP3 H240641 0.977 2.950 19.490 0.8283 -0.7856 0.1372 +43012TIP3 OH240642 9.658 2.371 21.444 -0.2506 -0.2011 0.3040 +43012TIP3 H140643 9.694 2.284 21.426 -2.1129 -0.7061 -1.3455 +43012TIP3 H240644 9.665 2.418 21.361 0.8596 1.3275 1.2099 +43013TIP3 OH240645 0.046 4.732 21.655 0.3520 0.3224 0.4867 +43013TIP3 H140646 0.023 4.642 21.634 0.3675 0.3777 0.2266 +43013TIP3 H240647 -0.022 4.761 21.716 0.8819 -0.1757 1.3257 +43014TIP3 OH240648 8.256 2.806 21.194 0.2315 -0.1198 -0.9027 +43014TIP3 H140649 8.202 2.883 21.211 0.3453 -0.2313 0.0130 +43014TIP3 H240650 8.202 2.751 21.138 0.3876 0.8892 -2.0821 +43015TIP3 OH240651 5.859 11.631 3.906 -0.3506 -0.1978 -0.0588 +43015TIP3 H140652 5.906 11.554 3.872 0.4726 0.5084 -0.5655 +43015TIP3 H240653 5.770 11.620 3.873 0.1030 -0.2234 -1.3542 +43016TIP3 OH240654 10.553 0.292 22.849 -0.5892 0.4059 -0.0978 +43016TIP3 H140655 10.624 0.322 22.905 -1.1786 -1.6197 1.9139 +43016TIP3 H240656 10.597 0.248 22.776 0.2433 0.3660 0.4103 +43017TIP3 OH240657 8.983 1.482 22.287 0.0804 0.1101 -0.1398 +43017TIP3 H140658 9.052 1.544 22.312 0.8412 -1.0854 0.8466 +43017TIP3 H240659 8.953 1.445 22.370 0.5155 -1.7320 -0.7587 +43018TIP3 OH240660 9.408 0.321 1.987 -0.0189 0.1511 -0.3238 +43018TIP3 H140661 9.406 0.384 2.058 2.0519 -0.9078 0.7681 +43018TIP3 H240662 9.447 0.368 1.913 0.2172 0.5449 0.0520 +43019TIP3 OH240663 9.127 3.714 1.116 0.2211 0.3252 0.2361 +43019TIP3 H140664 9.043 3.694 1.157 -0.3752 1.8610 -0.1634 +43019TIP3 H240665 9.116 3.691 1.024 0.6267 -0.5201 0.3923 +43020TIP3 OH240666 2.644 10.271 0.916 0.0647 0.0500 -0.2743 +43020TIP3 H140667 2.704 10.343 0.899 0.5782 0.0280 1.2642 +43020TIP3 H240668 2.690 10.216 0.980 -0.8816 -0.9079 -0.3881 +43021TIP3 OH240669 9.853 7.476 21.362 0.0060 0.4534 0.1447 +43021TIP3 H140670 9.818 7.558 21.396 0.9977 2.7052 -3.6449 +43021TIP3 H240671 9.780 7.435 21.317 -0.0817 0.0299 0.6533 +43022TIP3 OH240672 5.627 3.377 3.671 0.1841 0.2517 0.6099 +43022TIP3 H140673 5.682 3.415 3.739 0.5565 0.7462 0.0376 +43022TIP3 H240674 5.539 3.412 3.689 0.4063 0.8997 0.4572 +43023TIP3 OH240675 9.151 6.836 1.826 -0.1153 0.2598 -0.5765 +43023TIP3 H140676 9.114 6.810 1.911 -3.1610 0.9550 -1.5651 +43023TIP3 H240677 9.174 6.928 1.838 0.2917 0.1229 -0.2704 +43024TIP3 OH240678 7.755 9.649 20.803 0.1020 -0.2601 0.3216 +43024TIP3 H140679 7.694 9.721 20.821 0.1993 -0.6583 2.4165 +43024TIP3 H240680 7.717 9.573 20.847 1.4664 -0.8087 0.6036 +43025TIP3 OH240681 3.667 2.272 21.551 -0.3842 0.4691 0.0028 +43025TIP3 H140682 3.646 2.181 21.568 1.1727 0.1590 0.4573 +43025TIP3 H240683 3.590 2.307 21.506 -0.5380 -1.3864 -1.2754 +43026TIP3 OH240684 5.112 9.926 0.436 -0.1621 -0.3756 0.8180 +43026TIP3 H140685 5.089 9.947 0.526 -1.8168 0.1232 0.3110 +43026TIP3 H240686 5.162 10.002 0.405 1.9159 -1.2572 1.7718 +43027TIP3 OH240687 9.268 10.085 22.608 -0.3010 -0.6732 -0.2396 +43027TIP3 H140688 9.309 10.008 22.570 0.8702 -0.4033 0.4278 +43027TIP3 H240689 9.329 10.157 22.590 0.3056 -0.5202 2.0436 +43028TIP3 OH240690 5.113 5.702 3.684 0.8769 0.3497 0.2792 +43028TIP3 H140691 5.055 5.777 3.697 0.5131 -0.0660 1.1599 +43028TIP3 H240692 5.201 5.738 3.694 0.8382 1.1119 -1.7112 +43029TIP3 OH240693 7.341 6.022 22.705 0.0679 0.0107 0.1439 +43029TIP3 H140694 7.313 6.103 22.663 1.3429 1.0828 1.2482 +43029TIP3 H240695 7.375 6.050 22.790 1.5938 -1.5470 0.1031 +43030TIP3 OH240696 2.261 10.287 2.719 -0.4187 -0.1043 -0.8808 +43030TIP3 H140697 2.262 10.356 2.652 0.3206 1.2011 0.4028 +43030TIP3 H240698 2.338 10.235 2.702 -1.3676 -1.1052 -2.3065 +43031TIP3 OH240699 1.852 6.766 0.398 -0.5706 0.0659 0.0068 +43031TIP3 H140700 1.891 6.760 0.310 -1.4002 -0.1164 -0.3552 +43031TIP3 H240701 1.791 6.840 0.391 0.1415 0.7460 0.7478 +43032TIP3 OH240702 1.853 5.087 1.686 0.3296 0.0513 -0.3110 +43032TIP3 H140703 1.945 5.074 1.661 0.5020 0.4665 0.1038 +43032TIP3 H240704 1.813 5.126 1.609 0.1164 -1.5971 -1.0908 +43033TIP3 OH240705 1.538 11.665 4.293 -0.2187 -0.3562 -0.6539 +43033TIP3 H140706 1.498 11.723 4.357 -1.9130 -1.8150 -0.3167 +43033TIP3 H240707 1.591 11.605 4.345 2.1786 1.2577 -1.0609 +43034TIP3 OH240708 0.451 7.561 1.804 -0.3484 0.5838 -0.2984 +43034TIP3 H140709 0.491 7.556 1.718 -1.0974 2.4236 -0.8138 +43034TIP3 H240710 0.422 7.652 1.812 0.0902 0.6006 2.0775 +43035TIP3 OH240711 8.706 11.508 1.655 -0.5776 0.2760 -0.1684 +43035TIP3 H140712 8.673 11.554 1.578 -1.5005 -0.4129 -0.2019 +43035TIP3 H240713 8.706 11.416 1.630 0.8670 0.1898 0.0382 +43036TIP3 OH240714 9.886 6.729 19.184 -0.4033 0.0206 -0.6233 +43036TIP3 H140715 9.954 6.704 19.122 0.2601 1.2233 -0.4125 +43036TIP3 H240716 9.918 6.698 19.269 0.5194 1.6697 -0.3297 +43037TIP3 OH240717 7.275 6.405 21.643 -0.2210 0.0085 -0.0988 +43037TIP3 H140718 7.267 6.319 21.684 1.8646 -0.9155 -1.4351 +43037TIP3 H240719 7.252 6.467 21.712 -0.3745 -1.5814 1.3431 +43038TIP3 OH240720 2.716 11.688 1.534 -0.0145 0.3169 0.1683 +43038TIP3 H140721 2.714 11.719 1.444 -0.4274 -0.7349 -0.2042 +43038TIP3 H240722 2.635 11.638 1.544 0.4456 -0.3226 0.8430 +43039TIP3 OH240723 2.947 8.920 4.272 -0.4486 0.5570 0.0319 +43039TIP3 H140724 2.932 8.948 4.362 1.4410 0.0927 0.5257 +43039TIP3 H240725 3.042 8.922 4.261 -0.6532 1.0729 -2.1250 +43040TIP3 OH240726 9.326 9.420 1.441 -0.2649 -0.4123 0.3276 +43040TIP3 H140727 9.246 9.374 1.417 -0.1430 0.1846 -1.3526 +43040TIP3 H240728 9.302 9.512 1.439 -0.1064 -0.2927 2.1470 +43041TIP3 OH240729 4.433 0.286 3.028 -0.1843 0.0979 -0.7123 +43041TIP3 H140730 4.363 0.226 3.051 -0.2830 -0.2932 -1.9695 +43041TIP3 H240731 4.417 0.308 2.936 -0.2576 2.2100 -0.2241 +43042TIP3 OH240732 3.982 3.903 2.880 0.2278 0.6184 -0.2496 +43042TIP3 H140733 3.886 3.900 2.881 0.1506 0.5714 -2.3902 +43042TIP3 H240734 4.008 3.812 2.889 0.0103 0.5059 -0.6794 +43043TIP3 OH240735 9.249 8.534 2.023 0.4999 0.1059 0.0179 +43043TIP3 H140736 9.252 8.548 2.117 1.1904 1.0960 -0.1324 +43043TIP3 H240737 9.182 8.467 2.010 0.6611 -0.3120 1.2372 +43044TIP3 OH240738 9.836 5.347 2.316 0.7770 0.3282 0.2151 +43044TIP3 H140739 9.898 5.336 2.245 0.9112 0.7147 0.2713 +43044TIP3 H240740 9.751 5.353 2.273 0.7854 -0.0896 0.1318 +43045TIP3 OH240741 3.562 9.411 22.946 0.1980 -0.3323 0.5385 +43045TIP3 H140742 3.498 9.482 22.948 0.3368 -0.2061 0.4537 +43045TIP3 H240743 3.572 9.385 23.037 -1.1648 -1.4123 0.4171 +43046TIP3 OH240744 5.531 10.305 1.722 -0.6270 -0.0059 -0.3816 +43046TIP3 H140745 5.468 10.269 1.784 0.0155 0.7980 0.7886 +43046TIP3 H240746 5.484 10.309 1.639 -1.6736 -0.6466 0.1624 +43047TIP3 OH240747 2.460 11.187 4.129 0.4121 -0.5708 0.9697 +43047TIP3 H140748 2.382 11.133 4.115 0.1159 0.1829 -0.4209 +43047TIP3 H240749 2.434 11.247 4.199 -0.0271 -0.7326 0.9512 +43048TIP3 OH240750 9.665 7.237 23.455 -0.1032 0.0437 -0.3614 +43048TIP3 H140751 9.584 7.232 23.404 1.0231 -0.7373 -2.1555 +43048TIP3 H240752 9.682 7.147 23.483 0.8010 -0.0270 -1.1000 +43049TIP3 OH240753 0.549 4.900 1.482 0.9292 0.2937 -1.0748 +43049TIP3 H140754 0.525 4.880 1.573 0.0977 0.9390 -1.1363 +43049TIP3 H240755 0.627 4.956 1.490 1.1234 -0.0133 -0.7802 +43050TIP3 OH240756 0.156 9.681 3.764 -0.2749 -0.2873 0.0860 +43050TIP3 H140757 0.178 9.681 3.670 -1.2893 2.3707 -0.2353 +43050TIP3 H240758 0.082 9.620 3.771 -0.6741 0.0413 -0.9863 +43051TIP3 OH240759 9.503 8.167 1.403 -0.3487 -0.7337 -0.2799 +43051TIP3 H140760 9.526 8.087 1.452 0.2654 -0.1103 0.4805 +43051TIP3 H240761 9.416 8.190 1.435 1.5802 2.0193 3.8646 +43052TIP3 OH240762 11.383 3.128 22.622 0.1269 -0.1032 0.2286 +43052TIP3 H140763 11.476 3.126 22.603 0.0208 -0.1712 -0.2983 +43052TIP3 H240764 11.342 3.088 22.545 -0.3010 -0.5493 0.6764 +43053TIP3 OH240765 9.682 4.127 2.984 0.0973 0.2758 -0.3731 +43053TIP3 H140766 9.748 4.067 2.950 0.8944 0.7121 0.3503 +43053TIP3 H240767 9.661 4.185 2.910 -0.5796 -0.7854 -1.0336 +43054TIP3 OH240768 1.654 4.442 3.466 0.0959 0.0574 -0.0675 +43054TIP3 H140769 1.716 4.376 3.434 -1.7060 -2.2094 0.8382 +43054TIP3 H240770 1.613 4.477 3.387 0.6179 -0.3884 -0.5438 +43055TIP3 OH240771 7.327 2.879 21.811 -0.1660 -0.5260 0.0895 +43055TIP3 H140772 7.235 2.860 21.828 -0.7164 2.2112 0.6772 +43055TIP3 H240773 7.326 2.952 21.749 1.4173 1.9232 2.7145 +43056TIP3 OH240774 2.600 2.323 21.193 0.1061 -0.0462 0.1116 +43056TIP3 H140775 2.615 2.410 21.155 1.0534 0.1007 0.7600 +43056TIP3 H240776 2.516 2.330 21.237 0.7062 0.9472 1.1713 +43057TIP3 OH240777 10.134 9.645 3.331 -0.0638 -0.7656 -0.1456 +43057TIP3 H140778 10.079 9.654 3.253 -1.8867 -1.1123 1.0223 +43057TIP3 H240779 10.131 9.731 3.372 -0.5540 -1.0419 0.4158 +43058TIP3 OH240780 5.376 0.093 0.576 -0.6135 0.3621 0.0816 +43058TIP3 H140781 5.412 0.169 0.620 -0.1875 1.6748 -2.3596 +43058TIP3 H240782 5.449 0.032 0.568 -0.4726 0.4928 0.3789 +43059TIP3 OH240783 7.745 10.863 22.191 -0.4942 0.5485 -0.4702 +43059TIP3 H140784 7.660 10.907 22.185 -1.5596 -1.5508 -3.5842 +43059TIP3 H240785 7.724 10.771 22.201 1.6162 0.2801 2.9447 +43060TIP3 OH240786 2.239 4.583 22.481 -0.1751 -0.3548 0.1340 +43060TIP3 H140787 2.272 4.640 22.411 1.4766 -1.2856 0.0927 +43060TIP3 H240788 2.197 4.510 22.434 -1.6425 0.4248 0.1803 +43061TIP3 OH240789 4.625 7.041 4.807 -0.8287 -0.1316 -0.4540 +43061TIP3 H140790 4.532 7.058 4.819 -0.7707 0.7179 -1.1470 +43061TIP3 H240791 4.629 6.973 4.740 -0.9534 -0.1517 -0.4412 +43062TIP3 OH240792 6.176 7.990 4.049 -0.6999 0.4339 0.1729 +43062TIP3 H140793 6.188 7.902 4.084 -1.7141 -0.4378 -1.5044 +43062TIP3 H240794 6.220 7.987 3.964 -1.2732 1.3424 -0.1679 +43063TIP3 OH240795 5.639 2.088 3.345 -0.4012 0.0975 -0.2424 +43063TIP3 H140796 5.609 2.051 3.428 0.9190 -2.6075 -0.8562 +43063TIP3 H240797 5.724 2.127 3.365 -0.1129 -0.4968 -0.2932 +43064TIP3 OH240798 3.067 7.071 3.216 -0.4081 -0.2415 -0.8319 +43064TIP3 H140799 3.095 6.981 3.197 -0.5972 -0.5524 0.3298 +43064TIP3 H240800 3.006 7.092 3.145 -2.2331 -1.9145 0.1283 +43065TIP3 OH240801 4.300 4.635 23.243 -0.2335 0.1765 -0.1689 +43065TIP3 H140802 4.276 4.675 23.160 0.6773 -0.3159 -0.6848 +43065TIP3 H240803 4.319 4.709 23.301 1.0514 0.5241 -0.9932 +43066TIP3 OH240804 1.405 7.699 3.494 -0.2979 -0.1608 -1.0227 +43066TIP3 H140805 1.415 7.652 3.577 -1.4625 -0.7234 -1.1741 +43066TIP3 H240806 1.353 7.640 3.440 2.0216 -0.6306 -2.8719 +43067TIP3 OH240807 1.082 6.042 22.598 0.4119 0.0125 0.1158 +43067TIP3 H140808 1.086 6.007 22.687 -0.7819 -1.4501 -0.3702 +43067TIP3 H240809 1.079 5.964 22.542 -1.0867 0.8739 -1.0759 +43068TIP3 OH240810 5.174 9.515 22.689 -0.1931 0.2056 0.2893 +43068TIP3 H140811 5.117 9.590 22.705 0.4966 0.7358 0.3225 +43068TIP3 H240812 5.250 9.531 22.744 0.1149 -0.3448 0.0304 +43069TIP3 OH240813 5.895 4.493 20.660 0.6080 -0.3527 0.2298 +43069TIP3 H140814 5.851 4.408 20.663 -0.0339 -0.0384 -0.0024 +43069TIP3 H240815 5.976 4.480 20.709 -0.0013 -0.8045 1.1378 +43070TIP3 OH240816 11.165 4.250 2.341 -0.7251 0.3174 -0.2986 +43070TIP3 H140817 11.182 4.239 2.435 -2.6369 0.1729 0.0729 +43070TIP3 H240818 11.151 4.344 2.331 -2.8293 0.0877 0.0438 +43071TIP3 OH240819 9.046 6.822 23.350 0.4097 0.4440 -0.4580 +43071TIP3 H140820 9.059 6.916 23.365 0.2780 0.4971 -0.6791 +43071TIP3 H240821 9.079 6.807 23.261 -1.4958 0.6828 -1.2484 +43072TIP3 OH240822 10.598 5.306 20.717 0.6390 -0.0875 0.2588 +43072TIP3 H140823 10.517 5.292 20.668 0.5987 0.8968 0.0146 +43072TIP3 H240824 10.656 5.350 20.655 0.9161 0.3397 0.8068 +43073TIP3 OH240825 3.876 8.670 23.089 0.2851 -0.0952 0.0792 +43073TIP3 H140826 3.926 8.681 23.007 -0.2415 -1.2647 -0.4250 +43073TIP3 H240827 3.867 8.758 23.123 2.9756 0.1642 0.3727 +43074TIP3 OH240828 0.268 3.248 23.293 -0.2422 0.2463 0.0218 +43074TIP3 H140829 0.189 3.230 23.243 0.5157 -0.3634 -0.9968 +43074TIP3 H240830 0.272 3.344 23.299 -1.0275 0.2790 0.0534 +43075TIP3 OH240831 5.214 6.567 1.009 0.3606 0.1084 -0.3129 +43075TIP3 H140832 5.247 6.552 1.098 3.7812 -0.0185 -1.4700 +43075TIP3 H240833 5.179 6.656 1.011 1.8163 0.6870 0.8002 +43076TIP3 OH240834 6.847 0.129 22.628 -0.2750 0.3144 -0.3840 +43076TIP3 H140835 6.776 0.092 22.574 -1.0214 0.1163 0.7026 +43076TIP3 H240836 6.925 0.122 22.572 -1.1408 0.7591 -1.7033 +43077TIP3 OH240837 2.983 11.649 20.966 0.7913 -0.0740 -0.6834 +43077TIP3 H140838 2.975 11.740 20.994 -0.6812 0.2391 -2.0168 +43077TIP3 H240839 3.009 11.654 20.874 2.6595 -1.0558 -0.2798 +43078TIP3 OH240840 4.394 8.582 21.487 0.1215 0.9312 -0.0589 +43078TIP3 H140841 4.324 8.517 21.483 2.0604 -1.2235 -1.6720 +43078TIP3 H240842 4.438 8.564 21.570 1.4237 -0.8374 -1.0427 +43079TIP3 OH240843 7.376 4.920 2.259 -0.1870 0.3215 0.6157 +43079TIP3 H140844 7.435 4.971 2.313 0.6047 -0.4810 0.5236 +43079TIP3 H240845 7.429 4.849 2.224 -0.5345 1.0861 -1.6502 +43080TIP3 OH240846 5.745 2.610 1.873 -0.5926 -0.0933 0.6115 +43080TIP3 H140847 5.759 2.703 1.858 0.4354 -0.4274 -0.6655 +43080TIP3 H240848 5.651 2.597 1.861 -1.6524 1.4666 5.0614 +43081TIP3 OH240849 1.251 3.482 1.881 0.0363 -0.3464 -0.6145 +43081TIP3 H140850 1.182 3.542 1.907 -0.3344 -1.0490 0.0572 +43081TIP3 H240851 1.211 3.395 1.887 0.6598 -0.6913 -1.2417 +43082TIP3 OH240852 8.740 7.031 2.738 0.3342 0.8618 0.0829 +43082TIP3 H140853 8.661 7.056 2.689 -0.4793 0.0518 0.9315 +43082TIP3 H240854 8.796 6.988 2.673 -0.2764 0.7098 -0.3548 +43083TIP3 OH240855 7.519 8.669 2.603 -0.0844 -0.0526 -0.4849 +43083TIP3 H140856 7.490 8.718 2.526 -0.9216 -0.7325 -0.6255 +43083TIP3 H240857 7.613 8.682 2.607 -0.3264 1.9443 -0.2508 +43084TIP3 OH240858 3.594 1.352 22.242 0.7171 -0.0566 -0.4847 +43084TIP3 H140859 3.594 1.277 22.302 -0.6126 0.1486 -0.2017 +43084TIP3 H240860 3.595 1.428 22.300 -1.8075 0.1644 -0.6133 +43085TIP3 OH240861 9.737 10.373 2.123 0.2421 -0.3290 -0.2412 +43085TIP3 H140862 9.734 10.281 2.146 2.4180 -0.6982 -1.1339 +43085TIP3 H240863 9.783 10.415 2.195 0.5313 -0.2084 -0.4915 +43086TIP3 OH240864 7.242 8.201 22.509 -0.3499 -0.2361 0.0719 +43086TIP3 H140865 7.263 8.119 22.465 -1.3907 -0.0639 -0.7853 +43086TIP3 H240866 7.315 8.259 22.489 -0.7485 -0.1917 -1.4042 +43087TIP3 OH240867 5.172 4.785 3.437 -0.2295 0.0953 0.1094 +43087TIP3 H140868 5.204 4.840 3.509 -0.0327 1.2651 -0.8404 +43087TIP3 H240869 5.246 4.777 3.377 -0.4302 -0.7566 -0.0508 +43088TIP3 OH240870 11.033 8.186 3.784 0.2665 -0.1876 0.0951 +43088TIP3 H140871 11.013 8.233 3.865 -0.2563 -0.3469 0.0617 +43088TIP3 H240872 11.075 8.251 3.728 -1.1994 0.4945 -0.2664 +43089TIP3 OH240873 7.647 4.982 0.977 -0.7399 0.2919 -0.1407 +43089TIP3 H140874 7.570 5.017 1.022 -0.0981 0.3036 0.9935 +43089TIP3 H240875 7.661 4.896 1.018 -0.8298 -0.2326 -1.1678 +43090TIP3 OH240876 8.782 2.255 21.088 0.6152 0.1065 0.3773 +43090TIP3 H140877 8.720 2.213 21.028 0.5822 1.5673 -0.6797 +43090TIP3 H240878 8.757 2.224 21.175 0.6420 -2.0658 -0.3268 +43091TIP3 OH240879 4.499 9.420 1.501 -0.1938 0.6196 0.2120 +43091TIP3 H140880 4.446 9.479 1.447 2.0069 1.8110 -0.8074 +43091TIP3 H240881 4.503 9.463 1.586 -0.1619 0.9713 0.0359 +43092TIP3 OH240882 1.008 3.473 2.089 -0.2123 -0.2589 -0.2254 +43092TIP3 H140883 0.971 3.385 2.081 -0.1410 -0.2659 -0.4863 +43092TIP3 H240884 1.085 3.461 2.145 -1.4808 0.0106 1.6894 +43093TIP3 OH240885 8.701 5.905 2.403 -0.5620 0.0431 0.0961 +43093TIP3 H140886 8.792 5.878 2.396 -0.6363 -0.0115 -0.7017 +43093TIP3 H240887 8.651 5.835 2.360 -0.9050 0.4899 -0.2442 +43094TIP3 OH240888 9.888 11.199 20.415 -0.1395 0.3152 -0.0178 +43094TIP3 H140889 9.950 11.220 20.485 -0.3525 2.4207 -0.3858 +43094TIP3 H240890 9.939 11.150 20.351 -0.3507 -3.3156 2.2989 +43095TIP3 OH240891 1.062 6.182 2.260 0.2208 0.0298 -0.1289 +43095TIP3 H140892 1.023 6.182 2.173 -0.9464 0.7579 0.3797 +43095TIP3 H240893 1.151 6.213 2.246 0.1719 -0.2328 -1.1093 +43096TIP3 OH240894 2.214 8.536 3.145 -0.3671 -0.6088 -0.3401 +43096TIP3 H140895 2.277 8.465 3.157 1.1011 0.5803 -0.6526 +43096TIP3 H240896 2.258 8.598 3.086 -1.4259 0.7481 0.2230 +43097TIP3 OH240897 11.502 1.921 22.040 0.2408 -0.0254 -0.2598 +43097TIP3 H140898 11.576 1.954 22.092 1.1369 -0.2486 -1.3646 +43097TIP3 H240899 11.539 1.903 21.954 -1.2606 0.5025 -1.0505 +43098TIP3 OH240900 4.150 7.965 20.710 -0.0709 0.0557 0.5227 +43098TIP3 H140901 4.105 7.971 20.626 -1.0766 -1.2151 0.9317 +43098TIP3 H240902 4.226 8.023 20.701 -1.7196 2.2667 -0.2224 +43099TIP3 OH240903 11.069 4.066 1.318 -0.8275 -0.0734 0.1015 +43099TIP3 H140904 11.078 4.158 1.343 -2.4310 0.4511 -1.0586 +43099TIP3 H240905 10.982 4.041 1.351 -1.6523 -0.2843 -2.0787 +43100TIP3 OH240906 1.447 5.001 3.714 -0.0785 0.0320 0.2196 +43100TIP3 H140907 1.426 5.093 3.695 -1.9480 -0.5698 -0.9416 +43100TIP3 H240908 1.528 4.984 3.667 -0.6458 0.6495 -1.0289 +43101TIP3 OH240909 2.827 7.173 4.114 -0.1628 0.6598 0.2872 +43101TIP3 H140910 2.843 7.267 4.109 1.4634 0.3734 -0.3530 +43101TIP3 H240911 2.766 7.164 4.188 -0.3074 2.1965 0.4000 +43102TIP3 OH240912 6.468 1.784 3.083 -0.0355 -0.2774 0.2866 +43102TIP3 H140913 6.459 1.876 3.107 -0.7683 -0.6591 1.5426 +43102TIP3 H240914 6.450 1.783 2.989 1.2599 1.0191 -0.0154 +43103TIP3 OH240915 1.841 8.514 3.485 0.1285 -0.0340 0.4062 +43103TIP3 H140916 1.882 8.553 3.562 -1.9245 2.8574 0.1781 +43103TIP3 H240917 1.914 8.490 3.428 1.6040 -0.1583 2.2708 +43104TIP3 OH240918 7.490 5.891 0.444 0.1242 0.0651 -0.3401 +43104TIP3 H140919 7.454 5.874 0.357 -0.6181 1.3195 -0.3009 +43104TIP3 H240920 7.536 5.975 0.435 0.4461 -0.0238 0.3658 +43105TIP3 OH240921 1.735 2.801 2.069 0.3472 -0.1786 0.3105 +43105TIP3 H140922 1.662 2.835 2.121 -0.9460 -2.8788 0.4286 +43105TIP3 H240923 1.698 2.787 1.982 0.6234 -1.8107 0.4342 +43106TIP3 OH240924 6.963 5.528 0.676 0.1748 -0.4546 -0.1546 +43106TIP3 H140925 6.873 5.510 0.648 0.4154 -1.4105 -0.3350 +43106TIP3 H240926 6.955 5.547 0.770 -0.2455 -0.2328 -0.2277 +43107TIP3 OH240927 11.440 10.181 20.661 0.7571 -0.0855 -0.6081 +43107TIP3 H140928 11.448 10.263 20.710 1.2022 0.2451 -1.2216 +43107TIP3 H240929 11.355 10.147 20.686 -0.0194 1.2364 -1.3562 +43108TIP3 OH240930 0.943 0.818 21.375 -0.4267 0.7158 -0.2627 +43108TIP3 H140931 1.028 0.835 21.334 -0.7473 1.2836 -0.6943 +43108TIP3 H240932 0.965 0.795 21.466 0.0742 3.1954 0.3147 +43109TIP3 OH240933 6.296 5.440 2.153 0.5677 0.0954 0.0771 +43109TIP3 H140934 6.355 5.508 2.122 -1.4128 1.9721 0.1209 +43109TIP3 H240935 6.312 5.435 2.248 2.1119 -0.9874 -0.2152 +43110TIP3 OH240936 11.272 1.893 22.254 -0.6062 -0.4669 -0.3456 +43110TIP3 H140937 11.334 1.931 22.192 -0.2675 -0.6337 -0.1130 +43110TIP3 H240938 11.325 1.872 22.331 -1.1401 0.3083 0.2400 +43111TIP3 OH240939 4.787 5.029 23.568 -0.1760 -0.0250 0.4624 +43111TIP3 H140940 4.736 4.964 23.617 -0.9137 1.6042 1.9376 +43111TIP3 H240941 4.746 5.031 23.481 -0.2038 -1.4285 0.4152 +43112TIP3 OH240942 9.525 1.229 2.646 -0.3348 -0.2703 -0.3490 +43112TIP3 H140943 9.599 1.224 2.585 -0.1799 1.4024 -0.3517 +43112TIP3 H240944 9.542 1.160 2.710 0.8853 -0.3559 -0.7303 +43113TIP3 OH240945 11.617 0.422 22.078 0.2918 0.1864 -0.5076 +43113TIP3 H140946 11.672 0.419 22.156 1.2692 0.0435 -1.1800 +43113TIP3 H240947 11.541 0.473 22.104 -0.0155 -0.9451 0.9066 +43114TIP3 OH240948 2.954 1.642 20.907 -0.2394 -0.7741 -0.3662 +43114TIP3 H140949 2.914 1.713 20.858 0.8319 0.4510 0.4770 +43114TIP3 H240950 2.955 1.672 20.998 1.3805 -1.2917 -0.1782 +43115TIP3 OH240951 1.915 4.803 19.535 -0.0829 -0.1826 0.0494 +43115TIP3 H140952 1.975 4.790 19.609 0.7049 -1.8401 -0.8304 +43115TIP3 H240953 1.940 4.736 19.471 -2.4926 -0.5690 -0.6081 +43116TIP3 OH240954 0.950 1.485 2.351 0.2609 0.4579 0.1337 +43116TIP3 H140955 0.866 1.500 2.395 0.6187 -1.6244 1.6712 +43116TIP3 H240956 1.015 1.504 2.419 1.0346 1.3931 -0.8404 +43117TIP3 OH240957 3.165 5.204 19.760 -0.5755 -0.0878 -0.2486 +43117TIP3 H140958 3.118 5.122 19.771 -1.3024 0.3662 0.0858 +43117TIP3 H240959 3.118 5.251 19.691 -0.0614 -0.0207 -0.5626 +43118TIP3 OH240960 0.471 9.934 21.228 0.0385 -0.0016 -0.1794 +43118TIP3 H140961 0.527 10.005 21.259 -0.5916 -0.1501 1.4438 +43118TIP3 H240962 0.399 9.978 21.184 0.5319 0.2741 -0.7171 +43119TIP3 OH240963 10.474 10.291 21.223 -0.1193 -0.1348 -0.0172 +43119TIP3 H140964 10.415 10.224 21.259 1.2187 -1.1386 0.3842 +43119TIP3 H240965 10.425 10.373 21.232 -1.7635 -1.0326 -0.4293 +43120TIP3 OH240966 2.701 11.614 19.951 -0.6516 0.1827 -0.0331 +43120TIP3 H140967 2.662 11.657 19.875 0.7529 1.4364 -0.0911 +43120TIP3 H240968 2.719 11.685 20.013 0.7083 -0.4605 0.3466 +43121TIP3 OH240969 10.173 7.557 0.701 0.1499 0.3084 0.9136 +43121TIP3 H140970 10.224 7.638 0.697 -0.4239 0.6297 -1.2175 +43121TIP3 H240971 10.229 7.490 0.662 -0.1494 0.1301 0.7825 +43122TIP3 OH240972 6.043 0.071 19.929 -0.5957 -0.3246 -0.1897 +43122TIP3 H140973 6.130 0.037 19.946 -1.2343 -1.6614 0.5783 +43122TIP3 H240974 6.054 0.166 19.924 0.7783 -0.4268 0.5928 +43123TIP3 OH240975 6.031 7.661 2.920 -0.1847 0.0601 0.1078 +43123TIP3 H140976 5.970 7.734 2.934 0.4823 1.3402 -2.7137 +43123TIP3 H240977 5.982 7.583 2.944 -2.3137 1.1852 -0.3300 +43124TIP3 OH240978 10.791 9.872 2.859 0.1822 -0.0827 0.0109 +43124TIP3 H140979 10.810 9.959 2.824 -2.6129 0.8112 0.4545 +43124TIP3 H240980 10.831 9.871 2.946 1.1205 0.3472 -0.4090 +43125TIP3 OH240981 2.021 7.687 2.796 -0.2411 -0.1141 0.5628 +43125TIP3 H140982 2.108 7.663 2.765 -0.0335 1.6876 -0.3719 +43125TIP3 H240983 2.036 7.759 2.858 -1.1347 2.0587 -1.5745 +43126TIP3 OH240984 3.554 11.523 0.395 0.1818 -0.4778 -0.4357 +43126TIP3 H140985 3.595 11.590 0.342 -0.9054 -0.2581 -1.0352 +43126TIP3 H240986 3.551 11.446 0.338 -0.7362 -0.3231 -0.6131 +43127TIP3 OH240987 5.975 6.066 0.332 -0.2435 0.4848 -0.1771 +43127TIP3 H140988 6.012 6.135 0.277 -0.8317 0.5973 -0.4359 +43127TIP3 H240989 5.881 6.069 0.315 -0.5042 0.8657 1.2143 +43128TIP3 OH240990 6.814 6.058 11.820 0.4957 -0.1702 -0.4828 +43128TIP3 H140991 6.831 6.049 11.726 0.8404 -0.1476 -0.4247 +43128TIP3 H240992 6.848 5.977 11.858 0.4896 -0.1154 -0.3604 +43129TIP3 OH240993 1.398 9.003 21.108 0.0024 0.2152 0.3795 +43129TIP3 H140994 1.394 8.982 21.201 -1.6525 -1.2034 0.0340 +43129TIP3 H240995 1.307 9.024 21.085 0.0650 -1.1509 -1.2684 +43130TIP3 OH240996 8.038 3.632 20.611 -0.2411 -0.5408 -0.5199 +43130TIP3 H140997 8.060 3.632 20.704 -0.7407 -0.3031 -0.4019 +43130TIP3 H240998 7.978 3.706 20.600 0.4195 -0.0910 -1.1739 +43131TIP3 OH240999 6.277 2.517 22.089 0.3209 0.2030 -0.5650 +43131TIP3 H141000 6.353 2.575 22.084 0.9998 -0.4343 1.3184 +43131TIP3 H241001 6.203 2.571 22.060 0.9902 1.9214 0.7460 +43132TIP3 OH241002 5.799 2.943 23.326 0.5450 0.4110 0.2689 +43132TIP3 H141003 5.792 2.997 23.248 -0.6151 0.7267 0.5816 +43132TIP3 H241004 5.718 2.958 23.374 -0.2641 -2.2929 -0.0877 +43133TIP3 OH241005 2.552 0.619 0.476 -0.0164 -0.2755 0.0570 +43133TIP3 H141006 2.626 0.565 0.502 0.2045 0.6147 1.3829 +43133TIP3 H241007 2.584 0.670 0.402 0.6674 0.0427 0.5728 +43134TIP3 OH241008 1.957 5.008 0.660 -0.0221 -0.0568 -0.0718 +43134TIP3 H141009 1.960 5.053 0.575 -0.4789 0.8315 0.3713 +43134TIP3 H241010 1.969 4.915 0.638 0.0098 0.1706 -1.0894 +43135TIP3 OH241011 9.502 3.795 21.616 0.6085 -0.1955 0.5306 +43135TIP3 H141012 9.564 3.784 21.688 1.5432 -0.4661 -0.2869 +43135TIP3 H241013 9.557 3.814 21.540 -0.2895 -0.6974 -0.2690 +43136TIP3 OH241014 5.053 1.990 0.746 0.3104 0.3215 -0.4822 +43136TIP3 H141015 5.006 1.973 0.665 -2.7694 0.3472 1.1326 +43136TIP3 H241016 5.139 1.951 0.733 -1.0465 -2.2831 -2.6826 +43137TIP3 OH241017 7.085 3.875 22.323 0.7944 0.1794 0.0847 +43137TIP3 H141018 7.099 3.914 22.410 2.5932 0.6991 -0.4027 +43137TIP3 H241019 7.160 3.904 22.271 -1.1186 1.3069 -2.1973 +43138TIP3 OH241020 3.847 9.901 1.640 -0.1131 0.3309 -0.1802 +43138TIP3 H141021 3.883 9.958 1.709 0.6975 0.2505 -0.5242 +43138TIP3 H241022 3.862 9.812 1.672 -0.8948 0.2917 0.1102 +43139TIP3 OH241023 5.095 0.581 3.237 -0.4657 -0.2307 -0.2626 +43139TIP3 H141024 5.085 0.502 3.184 2.1980 -0.2323 -0.9046 +43139TIP3 H241025 5.146 0.640 3.182 0.8225 0.4659 1.5948 +43140TIP3 OH241026 10.063 10.422 19.965 0.2763 -0.5745 -0.2623 +43140TIP3 H141027 9.974 10.432 19.931 -0.1547 1.6334 1.2268 +43140TIP3 H241028 10.120 10.439 19.890 -0.6097 0.8840 -0.6567 +43141TIP3 OH241029 5.519 11.255 2.602 -0.2674 0.4693 0.1612 +43141TIP3 H141030 5.432 11.293 2.605 -0.2125 0.5468 0.6886 +43141TIP3 H241031 5.550 11.274 2.513 -0.4082 1.2635 0.2781 +43142TIP3 OH241032 8.487 7.505 23.006 0.1899 0.1972 -0.1081 +43142TIP3 H141033 8.490 7.428 22.949 0.8121 1.7355 -2.2497 +43142TIP3 H241034 8.400 7.499 23.048 0.2055 -1.6125 -0.2377 +43143TIP3 OH241035 6.264 5.543 21.874 0.2796 0.2171 0.0149 +43143TIP3 H141036 6.243 5.475 21.938 0.7861 -0.1886 -0.2413 +43143TIP3 H241037 6.219 5.516 21.795 2.3243 -1.1147 -0.7954 +43144TIP3 OH241038 9.947 7.313 1.671 0.3217 -0.3522 0.4250 +43144TIP3 H141039 10.024 7.297 1.617 0.4884 0.3192 0.4624 +43144TIP3 H241040 9.916 7.400 1.645 0.9333 0.3850 2.0225 +43145TIP3 OH241041 0.312 6.293 4.253 -0.4489 0.2910 0.7420 +43145TIP3 H141042 0.290 6.254 4.168 0.4086 -1.1568 1.1565 +43145TIP3 H241043 0.264 6.376 4.254 -1.1058 -0.0319 -0.8204 +43146TIP3 OH241044 5.621 5.803 1.374 0.1061 0.3917 0.3529 +43146TIP3 H141045 5.706 5.836 1.344 0.0816 0.9510 0.8703 +43146TIP3 H241046 5.607 5.723 1.324 0.2854 1.0319 -0.7407 +43147TIP3 OH241047 4.866 6.665 2.978 -0.1577 -0.2358 -0.5491 +43147TIP3 H141048 4.897 6.755 2.966 -1.4728 0.0036 -2.5891 +43147TIP3 H241049 4.939 6.619 3.019 1.2571 1.2987 -1.2812 +43148TIP3 OH241050 11.590 9.990 22.213 0.0827 0.5017 -0.1957 +43148TIP3 H141051 11.514 9.973 22.269 0.6093 -0.8015 0.1560 +43148TIP3 H241052 11.651 9.918 22.232 1.7117 1.8644 0.0499 +43149TIP3 OH241053 3.180 4.393 3.580 -0.4897 -0.1573 -0.3131 +43149TIP3 H141054 3.178 4.337 3.659 0.5343 2.5700 1.8049 +43149TIP3 H241055 3.088 4.411 3.562 -0.7258 0.0771 0.9905 +43150TIP3 OH241056 0.358 1.825 22.930 0.7116 0.4313 0.3141 +43150TIP3 H141057 0.377 1.875 23.010 -1.0232 0.0593 1.0131 +43150TIP3 H241058 0.265 1.842 22.913 0.3950 -1.5215 -0.1508 +43151TIP3 OH241059 7.601 2.984 21.544 0.0398 -0.0142 -0.2875 +43151TIP3 H141060 7.569 3.056 21.490 0.8645 0.0911 -0.6489 +43151TIP3 H241061 7.661 2.936 21.488 0.9501 0.1229 0.5479 +43152TIP3 OH241062 3.389 0.556 22.233 0.3326 0.0650 0.3360 +43152TIP3 H141063 3.383 0.566 22.328 0.9923 0.2703 0.3591 +43152TIP3 H241064 3.308 0.512 22.208 0.2103 -0.0919 1.0086 +43153TIP3 OH241065 11.115 7.592 2.662 -0.0426 -0.0736 -0.5659 +43153TIP3 H141066 11.088 7.511 2.620 -2.5586 -0.0862 0.8441 +43153TIP3 H241067 11.089 7.581 2.754 1.3486 1.5771 0.0742 +43154TIP3 OH241068 0.775 11.676 1.674 0.1435 -0.0830 -0.5911 +43154TIP3 H141069 0.812 11.704 1.590 -0.0365 0.3071 -0.5417 +43154TIP3 H241070 0.683 11.702 1.669 0.3714 0.9101 0.1529 +43155TIP3 OH241071 0.105 8.123 3.464 -0.5366 0.4885 -0.1892 +43155TIP3 H141072 0.185 8.071 3.456 -1.9133 -1.6173 -1.0539 +43155TIP3 H241073 0.044 8.066 3.511 -2.1226 1.2780 -1.2110 +43156TIP3 OH241074 1.907 10.783 20.498 0.2000 -0.4163 -0.2804 +43156TIP3 H141075 1.823 10.790 20.544 1.4481 -0.2696 2.1155 +43156TIP3 H241076 1.906 10.855 20.435 -0.6701 0.7798 1.0595 +43157TIP3 OH241077 1.451 10.858 0.988 -0.3674 -0.3008 -0.5309 +43157TIP3 H141078 1.413 10.771 0.980 0.1693 -0.4500 -1.5429 +43157TIP3 H241079 1.542 10.843 1.013 -0.4482 -0.0082 -0.0514 +43158TIP3 OH241080 11.458 4.453 22.884 0.2207 0.0547 -0.4723 +43158TIP3 H141081 11.549 4.425 22.892 0.5210 1.0524 -0.2676 +43158TIP3 H241082 11.415 4.382 22.837 0.9943 -0.6455 -0.1463 +43159TIP3 OH241083 2.937 11.210 21.050 -0.3110 0.0785 -0.7010 +43159TIP3 H141084 2.976 11.224 20.964 -0.3418 -0.4401 -0.8064 +43159TIP3 H241085 2.935 11.114 21.059 0.5126 0.1355 0.2466 +43160TIP3 OH241086 8.289 7.527 22.588 0.0998 0.3619 0.2921 +43160TIP3 H141087 8.315 7.538 22.496 -0.4451 -1.2073 -0.0700 +43160TIP3 H241088 8.350 7.462 22.622 0.6459 1.3251 1.2237 +43161TIP3 OH241089 7.879 8.406 21.882 0.1495 0.4626 -0.0796 +43161TIP3 H141090 7.833 8.323 21.871 1.7481 -0.2612 -1.9068 +43161TIP3 H241091 7.957 8.384 21.933 -0.0676 1.0954 0.5277 +43162TIP3 OH241092 8.218 3.756 22.407 0.2768 -0.0917 0.4223 +43162TIP3 H141093 8.302 3.740 22.365 0.4444 -0.1667 0.7864 +43162TIP3 H241094 8.237 3.821 22.475 0.1182 -0.4181 0.7800 +43163TIP3 OH241095 1.017 5.995 20.206 -0.4308 -0.0997 -0.0791 +43163TIP3 H141096 1.089 5.976 20.266 0.0677 -1.8182 -1.1534 +43163TIP3 H241097 0.939 5.997 20.261 -0.0988 -2.3779 0.5884 +43164TIP3 OH241098 7.647 2.202 1.497 0.1614 0.7711 -0.6103 +43164TIP3 H141099 7.606 2.285 1.473 -0.7156 0.3496 -0.6212 +43164TIP3 H241100 7.662 2.158 1.413 -2.0576 -0.3061 -0.5257 +43165TIP3 OH241101 6.581 9.755 22.453 -0.4934 0.3634 -0.8053 +43165TIP3 H141102 6.580 9.715 22.366 -1.0047 0.4435 -0.8391 +43165TIP3 H241103 6.645 9.704 22.502 1.0868 1.3868 -1.7188 +43166TIP3 OH241104 6.002 2.724 20.958 -0.1231 -0.0179 -0.2449 +43166TIP3 H141105 6.005 2.809 21.003 0.5568 -0.3061 0.2704 +43166TIP3 H241106 5.993 2.747 20.865 -0.3063 0.6121 -0.0783 +43167TIP3 OH241107 0.787 10.862 1.694 -0.0709 -0.0907 0.3515 +43167TIP3 H141108 0.788 10.902 1.781 -1.5065 -1.3953 1.0075 +43167TIP3 H241109 0.813 10.771 1.709 1.1457 0.0235 -0.8290 +43168TIP3 OH241110 9.212 5.283 20.649 0.1580 -0.2464 -0.6005 +43168TIP3 H141111 9.227 5.285 20.744 -1.6611 -1.9844 -0.1973 +43168TIP3 H241112 9.127 5.327 20.638 0.2015 -0.3582 -1.3918 +43169TIP3 OH241113 9.466 8.772 0.148 0.2363 0.0130 0.3504 +43169TIP3 H141114 9.514 8.695 0.117 1.1030 0.9181 -0.6843 +43169TIP3 H241115 9.387 8.775 0.094 0.2700 -0.0795 0.2957 +43170TIP3 OH241116 8.336 7.995 2.091 0.1166 0.2970 -0.1044 +43170TIP3 H141117 8.335 8.037 2.004 2.4330 0.4918 -0.0915 +43170TIP3 H241118 8.312 7.904 2.074 -0.1595 0.5024 -0.8492 +43171TIP3 OH241119 7.417 6.013 23.462 -0.0397 -0.0669 -0.2456 +43171TIP3 H141120 7.446 5.923 23.477 0.4712 0.0801 -0.3456 +43171TIP3 H241121 7.360 6.032 23.537 1.9245 0.4111 1.2085 +43172TIP3 OH241122 2.725 0.959 22.235 0.1774 1.0132 0.0897 +43172TIP3 H141123 2.756 0.957 22.326 1.4430 -0.0596 -0.3194 +43172TIP3 H241124 2.788 0.904 22.188 -1.5958 -0.0666 -1.0916 +43173TIP3 OH241125 8.348 2.263 0.196 0.4386 -0.0485 -0.4701 +43173TIP3 H141126 8.298 2.205 0.139 -0.4436 -2.3998 2.3857 +43173TIP3 H241127 8.417 2.207 0.232 0.8440 1.2476 0.8610 +43174TIP3 OH241128 4.834 5.273 19.901 0.2804 1.0113 0.0482 +43174TIP3 H141129 4.782 5.204 19.941 2.5392 0.5916 2.6203 +43174TIP3 H241130 4.793 5.290 19.817 -3.2620 0.0027 1.4167 +43175TIP3 OH241131 6.386 6.465 1.619 0.1646 -0.1692 0.3713 +43175TIP3 H141132 6.480 6.456 1.633 0.2827 -0.5423 -0.5955 +43175TIP3 H241133 6.350 6.378 1.634 -0.2296 0.2629 2.1003 +43176TIP3 OH241134 9.133 5.240 3.157 -0.4476 -0.2371 0.2154 +43176TIP3 H141135 9.160 5.264 3.246 0.5614 -1.0879 0.1619 +43176TIP3 H241136 9.211 5.254 3.104 -0.6683 -0.9641 -0.3070 +43177TIP3 OH241137 4.141 5.812 23.415 -0.5310 0.6715 -0.5799 +43177TIP3 H141138 4.060 5.820 23.466 0.1095 -1.9429 1.1104 +43177TIP3 H241139 4.113 5.813 23.324 -2.6832 -1.2058 -0.0305 +43178TIP3 OH241140 7.061 1.770 3.404 -0.2889 -0.1424 -0.6244 +43178TIP3 H141141 7.043 1.743 3.314 -0.8330 -1.0849 -0.2474 +43178TIP3 H241142 7.136 1.716 3.430 -0.2206 0.0283 -0.4711 +43179TIP3 OH241143 1.729 6.674 2.972 0.0142 0.2228 -0.7300 +43179TIP3 H141144 1.677 6.605 2.931 0.1540 -0.3960 0.1040 +43179TIP3 H241145 1.726 6.747 2.910 -3.1935 0.8329 -0.0382 +43180TIP3 OH241146 8.753 2.469 1.026 0.7914 0.3190 0.2693 +43180TIP3 H141147 8.687 2.468 0.956 0.3040 0.5494 0.7109 +43180TIP3 H241148 8.824 2.522 0.991 1.9578 -2.0636 -1.2586 +43181TIP3 OH241149 10.105 9.651 1.426 0.4985 0.1878 -0.1831 +43181TIP3 H141150 10.108 9.675 1.334 0.0709 -0.0604 -0.2635 +43181TIP3 H241151 10.136 9.561 1.430 -1.8364 -0.6753 -0.4114 +43182TIP3 OH241152 11.503 6.710 21.658 -0.2966 0.2637 -0.2618 +43182TIP3 H141153 11.557 6.654 21.714 1.3499 2.2371 0.2189 +43182TIP3 H241154 11.543 6.703 21.572 -1.9081 -1.5531 -0.9536 +43183TIP3 OH241155 11.661 1.630 21.489 0.4483 0.7613 -0.1372 +43183TIP3 H141156 11.648 1.675 21.405 1.0003 1.1268 -0.0330 +43183TIP3 H241157 11.739 1.671 21.526 -0.9386 2.0720 1.5096 +43184TIP3 OH241158 4.846 3.339 3.876 0.0895 -0.8507 0.1308 +43184TIP3 H141159 4.799 3.257 3.893 -1.1239 -0.4222 -0.9903 +43184TIP3 H241160 4.784 3.408 3.898 0.4592 -0.2588 -0.6354 +43185TIP3 OH241161 11.445 1.700 1.409 0.2090 0.0526 -0.3487 +43185TIP3 H141162 11.538 1.678 1.401 0.1387 -0.3397 -0.1417 +43185TIP3 H241163 11.441 1.794 1.396 0.6956 0.1400 0.0991 +43186TIP3 OH241164 1.350 4.355 22.961 0.1092 -0.3128 0.1726 +43186TIP3 H141165 1.282 4.291 22.943 -0.7294 0.9833 -1.4846 +43186TIP3 H241166 1.321 4.400 23.041 -1.4221 0.7255 -0.9120 +43187TIP3 OH241167 6.156 9.266 21.970 -0.1470 -0.2224 -0.1898 +43187TIP3 H141168 6.249 9.261 21.990 -0.3076 -0.1317 0.6062 +43187TIP3 H241169 6.125 9.176 21.973 -0.5385 -0.0662 1.8592 +43188TIP3 OH241170 1.250 4.369 21.136 -0.1362 -0.1956 -0.1316 +43188TIP3 H141171 1.313 4.395 21.203 -0.8747 0.1571 0.4359 +43188TIP3 H241172 1.250 4.441 21.074 0.5007 -0.4930 -0.4820 +43189TIP3 OH241173 0.468 2.748 21.710 -0.5012 -0.4125 -0.3584 +43189TIP3 H141174 0.536 2.692 21.670 0.3698 0.6524 -0.4119 +43189TIP3 H241175 0.386 2.702 21.691 0.0932 -1.1213 -1.3483 +43190TIP3 OH241176 3.462 4.871 20.128 -0.0844 0.5692 0.2172 +43190TIP3 H141177 3.401 4.856 20.200 -0.4569 -0.9604 -0.3714 +43190TIP3 H241178 3.409 4.913 20.060 -0.5476 -0.7889 -0.3075 +43191TIP3 OH241179 10.720 3.084 3.235 -0.3617 -0.2834 0.4429 +43191TIP3 H141180 10.646 3.144 3.224 0.3169 0.5663 0.4264 +43191TIP3 H241181 10.683 3.008 3.279 -1.3165 -0.0168 0.1191 +43192TIP3 OH241182 10.582 9.903 21.421 0.2253 -0.0063 -0.0780 +43192TIP3 H141183 10.672 9.878 21.438 1.1219 1.2073 -2.5429 +43192TIP3 H241184 10.586 9.954 21.340 -2.4869 1.3160 0.4956 +43193TIP3 OH241185 8.123 1.880 3.502 -0.4261 0.5226 -0.1760 +43193TIP3 H141186 8.116 1.870 3.597 -1.2980 -0.7851 -0.3498 +43193TIP3 H241187 8.033 1.874 3.470 -0.0144 -0.5632 -1.2040 +43194TIP3 OH241188 9.994 7.154 0.419 -0.3005 0.3582 -0.0801 +43194TIP3 H141189 10.003 7.083 0.482 -0.7777 0.9164 0.6313 +43194TIP3 H241190 9.906 7.145 0.384 -0.2116 0.3507 -0.3062 +43195TIP3 OH241191 8.706 5.510 21.713 0.2449 0.0722 -0.6643 +43195TIP3 H141192 8.680 5.504 21.805 3.5088 -2.1428 0.2640 +43195TIP3 H241193 8.658 5.438 21.670 0.5991 -0.4747 -0.1531 +43196TIP3 OH241194 7.379 8.527 22.467 -0.2370 0.8213 0.6461 +43196TIP3 H141195 7.305 8.571 22.425 -0.5118 0.7675 1.0638 +43196TIP3 H241196 7.372 8.552 22.559 0.8066 1.5533 0.5312 +43197TIP3 OH241197 9.064 1.551 1.709 0.2301 0.1447 0.0462 +43197TIP3 H141198 9.083 1.609 1.635 -1.1960 0.5058 -0.0697 +43197TIP3 H241199 9.023 1.474 1.670 -1.6972 0.8734 0.5068 +43198TIP3 OH241200 5.211 3.995 1.590 0.5851 0.3095 -0.1354 +43198TIP3 H141201 5.222 4.086 1.564 -1.4310 1.4847 2.6689 +43198TIP3 H241202 5.287 3.976 1.645 0.8828 0.3423 -0.5281 +43199TIP3 OH241203 8.415 10.802 0.090 0.5825 -0.3874 -0.5771 +43199TIP3 H141204 8.326 10.832 0.104 1.1911 0.3434 2.4073 +43199TIP3 H241205 8.467 10.882 0.081 1.0755 -0.7827 -1.4262 +43200TIP3 OH241206 5.129 9.292 2.650 -0.1338 0.1194 -0.5715 +43200TIP3 H141207 5.132 9.341 2.732 -1.7974 2.1765 -1.6385 +43200TIP3 H241208 5.206 9.323 2.601 0.8260 -1.0653 0.1315 +43201TIP3 OH241209 0.512 0.283 20.627 0.6686 -0.6383 -0.1422 +43201TIP3 H141210 0.602 0.275 20.594 1.0391 1.3938 0.2808 +43201TIP3 H241211 0.486 0.372 20.606 -0.4978 -0.5260 1.5957 +43202TIP3 OH241212 8.103 8.575 21.798 0.5292 -0.7165 0.3301 +43202TIP3 H141213 8.050 8.495 21.793 -3.2823 1.6051 -0.9640 +43202TIP3 H241214 8.101 8.598 21.891 -0.2758 -0.9972 0.3959 +43203TIP3 OH241215 2.517 4.136 0.375 -0.0051 -0.1813 0.7002 +43203TIP3 H141216 2.433 4.126 0.419 -0.8723 -0.2186 -0.9047 +43203TIP3 H241217 2.507 4.090 0.292 0.6114 2.2000 -0.7919 +43204TIP3 OH241218 0.611 3.189 23.241 -0.8243 -0.5861 -0.1838 +43204TIP3 H141219 0.657 3.217 23.162 -0.0818 -1.5141 -0.0954 +43204TIP3 H241220 0.518 3.197 23.218 -0.6237 -0.6111 -1.0666 +43205TIP3 OH241221 5.639 1.695 3.842 -0.2677 -0.1216 -0.2773 +43205TIP3 H141222 5.681 1.774 3.808 -1.1623 -0.3992 -2.1362 +43205TIP3 H241223 5.643 1.705 3.937 0.5078 1.6900 -0.4613 +43206TIP3 OH241224 6.784 6.742 1.020 -0.1583 -0.0812 -0.2348 +43206TIP3 H141225 6.708 6.798 1.010 0.5644 0.8208 -0.8852 +43206TIP3 H241226 6.760 6.680 1.089 -1.5111 0.1037 -0.5206 +43207TIP3 OH241227 8.618 9.335 21.036 0.1201 0.0892 0.2812 +43207TIP3 H141228 8.582 9.421 21.058 0.0027 -0.4583 2.3793 +43207TIP3 H241229 8.669 9.309 21.112 1.4552 -1.0571 -0.9395 +43208TIP3 OH241230 6.286 6.099 21.931 -0.1168 0.0187 0.4709 +43208TIP3 H141231 6.371 6.140 21.947 0.5019 -1.4644 1.1472 +43208TIP3 H241232 6.271 6.113 21.837 1.0395 0.0102 0.2609 +43209TIP3 OH241233 3.851 3.300 23.201 0.3160 -0.3181 0.3579 +43209TIP3 H141234 3.857 3.220 23.148 -0.2605 -1.1124 1.4470 +43209TIP3 H241235 3.760 3.303 23.230 0.0993 1.2353 -0.3779 +43210TIP3 OH241236 3.154 7.954 3.326 0.4525 0.4381 0.6014 +43210TIP3 H141237 3.082 7.968 3.265 0.3464 2.1871 1.0783 +43210TIP3 H241238 3.136 7.868 3.366 0.4329 -0.6633 -1.6343 +43211TIP3 OH241239 11.580 4.112 3.587 0.6207 -0.0473 -0.4229 +43211TIP3 H141240 11.515 4.113 3.516 -1.2032 -1.0215 1.1286 +43211TIP3 H241241 11.594 4.019 3.606 -1.0550 0.1421 2.2410 +43212TIP3 OH241242 2.548 5.216 22.037 0.0627 -0.0715 -0.5024 +43212TIP3 H141243 2.498 5.225 22.118 1.0868 1.3838 0.0034 +43212TIP3 H241244 2.620 5.157 22.060 -0.7245 -1.2415 -0.9226 +43213TIP3 OH241245 8.642 3.741 3.199 -0.3643 -0.1912 -0.7790 +43213TIP3 H141246 8.733 3.766 3.217 -0.5412 1.4730 -1.9219 +43213TIP3 H241247 8.636 3.743 3.103 -1.1864 -1.9451 -0.7980 +43214TIP3 OH241248 0.401 5.442 2.272 -0.4118 -0.4413 0.3947 +43214TIP3 H141249 0.410 5.350 2.248 0.3632 -0.5234 1.0030 +43214TIP3 H241250 0.320 5.470 2.227 1.0335 -0.5271 -2.5300 +43215TIP3 OH241251 5.704 0.828 1.645 0.4047 -0.8053 0.0076 +43215TIP3 H141252 5.643 0.817 1.717 0.8759 -1.2916 0.3376 +43215TIP3 H241253 5.651 0.861 1.573 0.1408 0.9819 0.9542 +43216TIP3 OH241254 1.842 1.387 21.154 0.0494 0.1697 0.1536 +43216TIP3 H141255 1.765 1.443 21.159 1.1248 1.6105 3.6381 +43216TIP3 H241256 1.816 1.307 21.199 0.3417 0.3837 0.7153 +43217TIP3 OH241257 10.157 8.274 3.239 0.2211 0.0923 -0.4834 +43217TIP3 H141258 10.207 8.193 3.249 -1.2012 -0.6751 0.8715 +43217TIP3 H241259 10.195 8.316 3.162 0.0293 -2.6065 -2.1944 +43218TIP3 OH241260 5.011 8.396 20.146 -0.2106 0.1429 0.4667 +43218TIP3 H141261 5.012 8.474 20.202 -1.9271 0.4591 0.0995 +43218TIP3 H241262 4.935 8.346 20.176 -1.0022 0.1765 -1.3850 +43219TIP3 OH241263 9.462 3.512 19.844 0.4579 0.0505 0.2156 +43219TIP3 H141264 9.454 3.528 19.750 1.2971 -4.2503 -0.7831 +43219TIP3 H241265 9.375 3.532 19.879 -0.9889 -1.5332 -2.1702 +43220TIP3 OH241266 6.130 3.770 21.143 0.5904 -0.0208 0.0601 +43220TIP3 H141267 6.089 3.857 21.139 0.1117 -0.0739 2.4873 +43220TIP3 H241268 6.057 3.709 21.149 0.8963 -0.7266 -2.2809 +43221TIP3 OH241269 9.825 0.334 22.817 -0.3181 0.0214 0.2564 +43221TIP3 H141270 9.811 0.428 22.805 1.0203 -0.0124 -1.9762 +43221TIP3 H241271 9.857 0.303 22.733 3.9757 -1.5355 2.2031 +43222TIP3 OH241272 1.594 0.855 3.125 -0.5314 1.2662 0.4730 +43222TIP3 H141273 1.553 0.939 3.144 -1.0850 1.2671 -0.6224 +43222TIP3 H241274 1.522 0.792 3.125 -0.4050 1.1052 -0.5074 +43223TIP3 OH241275 8.817 9.911 2.331 -0.3729 -0.0220 -0.3569 +43223TIP3 H141276 8.735 9.870 2.303 -1.7089 1.3547 1.2945 +43223TIP3 H241277 8.826 9.988 2.274 -0.6548 0.2385 -0.0584 +43224TIP3 OH241278 8.649 5.227 22.399 -0.1869 0.1264 -0.1752 +43224TIP3 H141279 8.569 5.197 22.443 -1.3745 1.7074 -1.1464 +43224TIP3 H241280 8.710 5.246 22.470 0.2230 -3.2351 0.5392 +43225TIP3 OH241281 1.137 10.233 20.309 0.4336 0.4726 -0.1653 +43225TIP3 H141282 1.075 10.306 20.308 -2.3365 -1.7148 0.1692 +43225TIP3 H241283 1.171 10.228 20.220 -1.7119 0.3424 -1.0361 +43226TIP3 OH241284 10.497 4.533 22.396 -0.4683 -0.9999 -0.2734 +43226TIP3 H141285 10.421 4.477 22.413 0.3477 -2.0558 0.0415 +43226TIP3 H241286 10.567 4.471 22.375 0.8154 -0.2124 1.4070 +43227TIP3 OH241287 4.759 7.163 1.027 0.1759 -0.0464 0.5179 +43227TIP3 H141288 4.675 7.155 0.982 0.3582 3.1080 -0.6581 +43227TIP3 H241289 4.736 7.197 1.114 0.2091 1.7584 -0.1390 +43228TIP3 OH241290 10.404 1.313 19.812 -0.4045 0.0762 0.6676 +43228TIP3 H141291 10.478 1.266 19.774 -0.7587 -0.3187 0.4540 +43228TIP3 H241292 10.355 1.247 19.860 -1.0615 0.1538 0.1281 +43229TIP3 OH241293 10.170 2.863 22.067 -0.0241 -0.2478 -0.1473 +43229TIP3 H141294 10.081 2.893 22.088 0.8623 0.4837 3.0076 +43229TIP3 H241295 10.200 2.924 21.999 -1.8005 -0.3886 -1.1331 +43230TIP3 OH241296 8.945 9.151 3.156 0.4984 0.1970 0.2446 +43230TIP3 H141297 8.877 9.135 3.091 1.4128 -0.1234 -0.6650 +43230TIP3 H241298 8.959 9.067 3.199 3.3023 -0.9633 -2.5688 +43231TIP3 OH241299 3.970 10.935 1.542 -0.1888 0.5922 0.5327 +43231TIP3 H141300 4.040 10.896 1.594 0.8328 0.5749 -0.8083 +43231TIP3 H241301 3.978 11.029 1.558 0.4719 0.6342 0.0111 +43232TIP3 OH241302 0.509 10.463 22.387 -0.0541 -0.0776 -0.1601 +43232TIP3 H141303 0.434 10.504 22.431 -1.0030 -1.3228 -0.5682 +43232TIP3 H241304 0.513 10.505 22.302 0.2583 0.6009 0.1833 +43233TIP3 OH241305 4.956 10.966 0.701 -0.0139 0.6457 -0.0582 +43233TIP3 H141306 4.920 10.983 0.614 0.0033 -0.0199 -0.2013 +43233TIP3 H241307 4.921 11.036 0.756 -1.2059 0.2295 -0.2736 +43234TIP3 OH241308 0.241 10.303 2.081 0.2226 0.1868 -0.0274 +43234TIP3 H141309 0.322 10.263 2.048 -0.3562 -1.9206 0.8976 +43234TIP3 H241310 0.261 10.396 2.087 1.3629 0.2843 -3.2880 +43235TIP3 OH241311 1.118 8.407 0.366 0.5966 -0.2191 0.3405 +43235TIP3 H141312 1.143 8.447 0.282 0.5908 1.6005 1.1572 +43235TIP3 H241313 1.038 8.453 0.391 -0.3958 -1.9744 0.5342 +43236TIP3 OH241314 4.228 3.191 20.863 -0.3138 -0.1059 0.2486 +43236TIP3 H141315 4.273 3.165 20.943 -1.0817 0.0604 0.7479 +43236TIP3 H241316 4.162 3.255 20.893 0.2419 0.9370 -0.6809 +43237TIP3 OH241317 5.096 10.601 19.531 -0.3873 0.1899 -0.2068 +43237TIP3 H141318 5.147 10.588 19.611 0.1396 -1.2070 -0.7429 +43237TIP3 H241319 5.133 10.538 19.468 -1.4982 0.5067 -1.2137 +43238TIP3 OH241320 0.838 8.441 22.429 -0.4572 -0.1113 0.0325 +43238TIP3 H141321 0.871 8.393 22.505 1.8547 2.4607 0.8325 +43238TIP3 H241322 0.867 8.390 22.354 -0.4491 -1.3433 0.8384 +43239TIP3 OH241323 5.875 8.829 20.609 -0.3483 -0.3031 0.2462 +43239TIP3 H141324 5.966 8.844 20.583 -0.7220 1.3402 -0.2153 +43239TIP3 H241325 5.827 8.905 20.575 -1.6271 -0.3240 1.8595 +43240TIP3 OH241326 2.772 3.541 3.235 -0.1443 0.3036 0.2449 +43240TIP3 H141327 2.839 3.480 3.203 0.6194 -0.1104 2.4412 +43240TIP3 H241328 2.694 3.519 3.184 0.4271 -1.7194 0.1229 +43241TIP3 OH241329 10.933 2.318 23.446 0.2909 -0.3521 0.3033 +43241TIP3 H141330 11.008 2.270 23.411 0.3978 -0.1257 0.2210 +43241TIP3 H241331 10.957 2.339 23.536 -0.1626 -1.3162 0.6700 +43242TIP3 OH241332 10.729 0.351 3.680 0.7733 0.2368 0.3030 +43242TIP3 H141333 10.713 0.284 3.747 0.7300 -1.7207 -1.5700 +43242TIP3 H241334 10.641 0.384 3.659 0.8489 1.4035 1.6835 +43243TIP3 OH241335 4.099 8.375 21.928 -0.3536 0.3153 -0.3762 +43243TIP3 H141336 4.109 8.412 22.015 0.5100 0.5386 -0.5684 +43243TIP3 H241337 4.049 8.441 21.879 -1.8185 -0.2834 0.2361 +43244TIP3 OH241338 6.592 3.637 21.686 -0.3302 0.0224 0.2699 +43244TIP3 H141339 6.672 3.594 21.718 -1.2028 -2.3439 -0.4890 +43244TIP3 H241340 6.523 3.607 21.746 -0.7894 1.5195 0.5353 +43245TIP3 OH241341 1.786 1.769 21.580 0.0878 0.4207 0.1238 +43245TIP3 H141342 1.722 1.719 21.529 1.1336 1.6761 -2.6650 +43245TIP3 H241343 1.836 1.703 21.628 -1.3480 -0.8033 -0.0055 +43246TIP3 OH241344 11.617 6.878 3.377 0.1188 0.2445 0.3073 +43246TIP3 H141345 11.701 6.914 3.348 -0.2740 1.1090 0.2028 +43246TIP3 H241346 11.640 6.817 3.447 1.0547 -1.4651 -1.3866 +43247TIP3 OH241347 3.071 4.717 2.524 -0.2967 0.4475 -0.3473 +43247TIP3 H141348 3.157 4.675 2.520 -1.4633 -2.1766 -4.2906 +43247TIP3 H241349 3.086 4.805 2.489 1.2330 1.4026 2.4245 +43248TIP3 OH241350 11.483 10.436 1.187 -0.4501 -0.6257 -0.3067 +43248TIP3 H141351 11.481 10.396 1.100 -1.0773 0.0881 -0.6408 +43248TIP3 H241352 11.464 10.528 1.171 1.4380 -0.0766 0.3880 +43249TIP3 OH241353 1.428 1.732 0.442 -0.1365 0.2796 0.4668 +43249TIP3 H141354 1.498 1.716 0.378 0.6320 1.9141 0.8368 +43249TIP3 H241355 1.384 1.811 0.409 -0.8469 0.1321 1.0469 +43250TIP3 OH241356 10.748 8.735 3.351 0.7262 -0.1304 -0.0148 +43250TIP3 H141357 10.669 8.709 3.302 1.7886 -0.5585 -1.5589 +43250TIP3 H241358 10.729 8.709 3.441 -1.1310 0.3037 -0.2313 +43251TIP3 OH241359 11.222 8.611 21.459 -0.7520 0.0523 -0.0530 +43251TIP3 H141360 11.195 8.520 21.451 -1.7180 0.4748 -2.4916 +43251TIP3 H241361 11.164 8.647 21.527 0.6469 -1.4215 2.0377 +43252TIP3 OH241362 7.873 0.610 22.098 -0.5440 0.1835 0.0778 +43252TIP3 H141363 7.825 0.646 22.024 0.6614 1.3493 -0.1866 +43252TIP3 H241364 7.837 0.656 22.174 -1.1404 -0.3329 0.1106 +43253TIP3 OH241365 9.941 9.549 23.338 -0.4509 -0.4866 -0.2150 +43253TIP3 H141366 9.927 9.624 23.396 -1.3636 -1.8941 1.4951 +43253TIP3 H241367 9.895 9.572 23.257 0.5077 1.3658 -0.2846 +43254TIP3 OH241368 8.289 8.866 0.113 -0.0647 0.3826 0.8053 +43254TIP3 H141369 8.194 8.868 0.100 0.0350 0.6174 0.1080 +43254TIP3 H241370 8.326 8.855 0.025 0.6537 2.7689 0.7487 +43255TIP3 OH241371 4.669 0.128 22.741 -0.2554 -0.6842 0.2888 +43255TIP3 H141372 4.636 0.061 22.680 -1.4713 -1.4786 1.7374 +43255TIP3 H241373 4.600 0.194 22.743 -0.2379 -0.6793 0.8197 +43256TIP3 OH241374 0.575 10.039 2.662 -0.0204 0.2673 -0.1418 +43256TIP3 H141375 0.575 10.117 2.606 -1.0042 0.8471 0.6328 +43256TIP3 H241376 0.631 9.976 2.616 -1.9689 0.1574 -2.6145 +43257TIP3 OH241377 3.905 5.150 20.754 -0.0412 -0.5533 -0.0479 +43257TIP3 H141378 3.979 5.181 20.805 -0.6671 -0.2277 0.6884 +43257TIP3 H241379 3.910 5.198 20.672 -0.9058 1.4836 1.0001 +43258TIP3 OH241380 3.774 6.861 0.078 0.4042 0.1642 -0.1106 +43258TIP3 H141381 3.842 6.894 0.135 0.4476 0.4376 -0.3195 +43258TIP3 H241382 3.777 6.917 0.000 0.0316 0.0970 -0.1798 +43259TIP3 OH241383 10.453 0.585 3.111 0.6053 -0.3010 -0.5005 +43259TIP3 H141384 10.373 0.541 3.139 0.2536 1.1939 1.0099 +43259TIP3 H241385 10.428 0.636 3.035 -0.1466 0.8477 0.4769 +43260TIP3 OH241386 1.596 6.604 20.658 0.3199 0.7185 0.2983 +43260TIP3 H141387 1.530 6.567 20.716 -0.6159 -2.1835 -2.2983 +43260TIP3 H241388 1.678 6.564 20.687 -0.1792 -0.9303 -0.4080 +43261TIP3 OH241389 1.291 10.818 2.901 0.6373 0.0753 -0.1790 +43261TIP3 H141390 1.287 10.846 2.810 -0.2535 0.3391 -0.0680 +43261TIP3 H241391 1.239 10.738 2.903 -0.9004 1.0432 0.4310 +43262TIP3 OH241392 4.820 10.604 19.553 0.4904 -0.5769 0.4475 +43262TIP3 H141393 4.806 10.697 19.534 -0.2298 -0.6150 0.7726 +43262TIP3 H241394 4.915 10.593 19.549 0.5612 0.1068 0.0996 +43263TIP3 OH241395 4.608 2.813 2.419 0.2407 0.0042 -0.0037 +43263TIP3 H141396 4.584 2.828 2.328 -0.6989 -0.1485 0.2025 +43263TIP3 H241397 4.703 2.808 2.419 0.1884 -3.3929 -1.5022 +43264TIP3 OH241398 4.918 1.394 1.801 0.2331 -0.5128 -0.0438 +43264TIP3 H141399 4.978 1.466 1.785 1.6673 -1.8105 -0.8355 +43264TIP3 H241400 4.930 1.372 1.894 1.0539 -0.8100 -0.2169 +43265TIP3 OH241401 9.954 9.980 0.333 0.1602 -0.0964 0.2938 +43265TIP3 H141402 9.942 9.979 0.428 0.9239 1.6187 0.4610 +43265TIP3 H241403 10.046 9.956 0.321 0.1193 -0.1086 0.0058 +43266TIP3 OH241404 11.020 11.184 1.528 -0.3021 -0.2935 -0.0913 +43266TIP3 H141405 11.062 11.113 1.577 1.9740 0.7740 -0.3514 +43266TIP3 H241406 11.086 11.210 1.463 -1.3229 1.6062 -0.4395 +43267TIP3 OH241407 9.297 4.801 1.383 0.4835 -0.1375 -0.5837 +43267TIP3 H141408 9.380 4.793 1.431 0.2125 0.4855 0.0199 +43267TIP3 H241409 9.318 4.857 1.308 0.5297 0.3404 -0.2191 +43268TIP3 OH241410 0.504 2.869 20.002 0.0510 0.2392 -0.0037 +43268TIP3 H141411 0.534 2.932 19.936 0.1841 0.9334 0.6978 +43268TIP3 H241412 0.581 2.853 20.056 -0.0065 -0.4773 -0.1322 +43269TIP3 OH241413 7.779 3.389 21.497 0.1083 0.5717 0.0537 +43269TIP3 H141414 7.690 3.414 21.518 0.3052 0.4128 1.1733 +43269TIP3 H241415 7.833 3.463 21.526 0.3735 0.4942 -0.2289 +43270TIP3 OH241416 9.195 4.764 22.988 0.1962 -0.2296 -0.1550 +43270TIP3 H141417 9.283 4.756 22.953 1.1591 -1.3038 2.2546 +43270TIP3 H241418 9.207 4.791 23.079 -1.9878 0.1044 0.1066 +43271TIP3 OH241419 1.299 5.461 2.239 0.2448 0.1879 -0.0173 +43271TIP3 H141420 1.278 5.459 2.332 -0.7278 2.9312 -0.0763 +43271TIP3 H241421 1.393 5.443 2.235 -0.2012 -2.9780 1.1345 +43272TIP3 OH241422 10.901 6.221 20.512 -0.4040 0.1722 0.1162 +43272TIP3 H141423 10.822 6.187 20.552 0.4001 -2.2473 -0.2154 +43272TIP3 H241424 10.874 6.247 20.424 -0.8183 -0.7136 -0.0245 +43273TIP3 OH241425 3.709 5.746 21.426 0.2385 -0.2105 0.1693 +43273TIP3 H141426 3.707 5.747 21.521 -1.0304 -0.9223 0.1758 +43273TIP3 H241427 3.759 5.667 21.404 -1.4454 -1.3745 0.2971 +43274TIP3 OH241428 11.357 8.328 3.907 -0.1984 -0.4994 -0.0061 +43274TIP3 H141429 11.390 8.337 3.818 0.6353 -1.5562 0.1685 +43274TIP3 H241430 11.430 8.288 3.955 -1.6135 -2.6602 0.4672 +43275TIP3 OH241431 4.353 6.776 19.317 -0.5272 0.2720 -0.0614 +43275TIP3 H141432 4.349 6.870 19.333 -0.5550 0.3682 -0.6385 +43275TIP3 H241433 4.446 6.755 19.316 -0.5006 0.4125 -0.6294 +43276TIP3 OH241434 3.266 11.186 2.269 0.0772 0.2537 0.1459 +43276TIP3 H141435 3.323 11.115 2.240 -0.5913 0.4960 -1.9564 +43276TIP3 H241436 3.180 11.164 2.234 0.0396 2.5165 -1.4300 +43277TIP3 OH241437 7.656 1.177 1.082 0.3743 -0.0212 -0.3358 +43277TIP3 H141438 7.566 1.171 1.050 0.3117 -1.5245 0.0723 +43277TIP3 H241439 7.710 1.145 1.010 0.2987 -2.4932 0.6353 +43278TIP3 OH241440 0.898 4.054 20.227 0.2569 0.2613 -0.0176 +43278TIP3 H141441 0.820 4.068 20.280 -1.9792 -0.4646 -2.8368 +43278TIP3 H241442 0.944 4.138 20.228 -1.6019 1.3368 0.2211 +43279TIP3 OH241443 6.278 5.486 0.548 0.4067 -0.4260 0.5898 +43279TIP3 H141444 6.311 5.536 0.474 1.2680 -0.3466 1.0114 +43279TIP3 H241445 6.205 5.538 0.582 -1.3511 -1.4292 -1.3923 +43280TIP3 OH241446 3.582 10.435 1.407 0.3548 -0.5079 -0.4548 +43280TIP3 H141447 3.576 10.476 1.494 0.7901 -1.9563 0.2836 +43280TIP3 H241448 3.656 10.479 1.365 1.8832 -1.6046 0.9522 +43281TIP3 OH241449 9.862 9.252 21.623 0.2127 0.4207 0.0701 +43281TIP3 H141450 9.875 9.191 21.696 0.5226 1.6489 1.0751 +43281TIP3 H241451 9.897 9.205 21.547 0.8268 -0.4965 0.8871 +43282TIP3 OH241452 6.748 11.299 23.386 -0.4481 -0.3737 0.3520 +43282TIP3 H141453 6.680 11.291 23.319 -1.1684 -3.9232 1.2851 +43282TIP3 H241454 6.771 11.208 23.407 0.8407 0.5999 3.8069 +43283TIP3 OH241455 3.639 1.233 23.488 0.4254 0.5969 -0.4865 +43283TIP3 H141456 3.583 1.158 23.512 1.8982 -0.4375 -0.1744 +43283TIP3 H241457 3.713 1.194 23.441 1.6077 1.7665 0.3362 +43284TIP3 OH241458 5.221 1.229 0.936 -0.4701 -0.0740 -0.3381 +43284TIP3 H141459 5.126 1.219 0.934 -0.5758 0.8549 -1.7538 +43284TIP3 H241460 5.255 1.140 0.940 -1.4012 -0.4313 -0.2208 +43285TIP3 OH241461 11.571 9.888 21.527 -0.1095 0.1591 0.4466 +43285TIP3 H141462 11.599 9.892 21.436 -1.8178 -0.6330 -0.1496 +43285TIP3 H241463 11.653 9.880 21.576 0.7992 -0.5297 -1.0882 +43286TIP3 OH241464 3.875 9.026 2.077 0.7131 -0.2656 0.9423 +43286TIP3 H141465 3.826 8.948 2.049 0.2560 0.0750 0.7873 +43286TIP3 H241466 3.875 9.083 2.000 -0.7456 0.7825 1.6832 +43287TIP3 OH241467 6.873 11.298 3.151 0.3125 0.2259 -0.1102 +43287TIP3 H141468 6.935 11.229 3.175 0.3818 0.4596 0.4008 +43287TIP3 H241469 6.800 11.251 3.110 0.5280 -0.1151 -0.1105 +43288TIP3 OH241470 11.718 0.124 22.094 0.0980 0.8004 -0.7759 +43288TIP3 H141471 11.656 0.158 22.158 -0.6359 -2.1926 0.2752 +43288TIP3 H241472 11.663 0.084 22.026 0.7742 -1.1875 -0.2328 +43289TIP3 OH241473 5.576 7.303 1.503 -0.3414 -0.0074 -0.4154 +43289TIP3 H141474 5.591 7.398 1.498 -0.3348 0.0159 0.0210 +43289TIP3 H241475 5.514 7.293 1.576 0.1868 -0.4010 -0.0188 +43290TIP3 OH241476 0.052 5.942 21.899 0.3495 -0.1386 -0.0796 +43290TIP3 H141477 0.144 5.918 21.903 0.4868 0.4016 0.1344 +43290TIP3 H241478 0.031 5.944 21.806 0.3616 -0.9653 -0.1031 +43291TIP3 OH241479 1.596 1.689 4.177 -0.7269 -0.0963 -1.2177 +43291TIP3 H141480 1.671 1.632 4.165 -0.6482 -0.0452 -0.9752 +43291TIP3 H241481 1.607 1.758 4.110 -0.1415 0.3458 -0.6775 +43292TIP3 OH241482 4.281 11.052 20.956 0.0894 -0.5248 0.6490 +43292TIP3 H141483 4.332 11.041 21.036 -0.2083 0.2865 0.9614 +43292TIP3 H241484 4.336 11.016 20.887 0.8579 -0.1503 1.0567 +43293TIP3 OH241485 2.022 8.460 19.050 0.5376 0.1261 0.3991 +43293TIP3 H141486 2.034 8.396 18.980 1.4439 1.2793 -0.5458 +43293TIP3 H241487 2.107 8.463 19.094 0.6547 1.0284 0.1210 +43294TIP3 OH241488 1.180 0.027 21.798 0.2139 -0.0844 0.3462 +43294TIP3 H141489 1.163 -0.026 21.720 -2.7861 1.3534 -0.1335 +43294TIP3 H241490 1.260 0.075 21.777 -0.5973 0.3763 -1.9679 +43295TIP3 OH241491 6.854 11.090 23.172 -0.2197 -0.7318 0.1443 +43295TIP3 H141492 6.819 11.059 23.255 -1.1182 0.4327 0.2286 +43295TIP3 H241493 6.827 11.025 23.108 -1.5191 -0.4833 0.4099 +43296TIP3 OH241494 3.327 1.214 1.310 0.0909 0.0443 0.0537 +43296TIP3 H141495 3.367 1.183 1.392 -3.1441 -4.2714 0.3190 +43296TIP3 H241496 3.384 1.179 1.241 0.6919 0.3149 0.3977 +43297TIP3 OH241497 8.674 2.011 0.554 0.3166 -0.3396 0.4960 +43297TIP3 H141498 8.614 2.012 0.628 -0.3371 0.7707 -0.0221 +43297TIP3 H241499 8.651 1.931 0.506 -2.7841 1.4288 -1.2486 +43298TIP3 OH241500 7.010 8.424 21.701 0.2221 -0.1880 0.1708 +43298TIP3 H141501 6.974 8.492 21.644 0.7181 -0.0140 0.0649 +43298TIP3 H241502 6.960 8.345 21.678 -0.0136 0.0259 -0.0558 +43299TIP3 OH241503 9.241 5.685 21.578 -0.6987 0.7638 0.2950 +43299TIP3 H141504 9.203 5.724 21.658 -1.0673 0.7597 0.1263 +43299TIP3 H241505 9.257 5.594 21.601 -1.5008 0.5762 0.1363 +43300TIP3 OH241506 4.887 3.612 21.144 0.3008 0.3323 -0.0032 +43300TIP3 H141507 4.803 3.635 21.184 0.3572 -1.5989 1.3336 +43300TIP3 H241508 4.950 3.669 21.187 -0.2840 1.9284 -1.1474 +43301TIP3 OH241509 1.531 0.175 1.178 0.2080 0.0208 -0.0484 +43301TIP3 H141510 1.539 0.191 1.084 -0.1739 -1.4686 -0.3516 +43301TIP3 H241511 1.441 0.201 1.199 1.2293 3.6318 0.6542 +43302TIP3 OH241512 2.681 2.515 0.212 -0.0488 -0.2873 0.4638 +43302TIP3 H141513 2.625 2.578 0.166 -0.2587 -1.5361 -1.0916 +43302TIP3 H241514 2.639 2.502 0.297 0.1202 1.7997 0.9195 +43303TIP3 OH241515 0.793 9.378 3.114 -0.6769 -0.7701 -0.4961 +43303TIP3 H141516 0.855 9.446 3.142 0.2959 -1.6019 -0.5386 +43303TIP3 H241517 0.717 9.390 3.169 0.4311 -1.1519 1.1869 +43304TIP3 OH241518 5.033 4.950 0.361 0.6368 0.2782 0.1759 +43304TIP3 H141519 5.046 4.871 0.309 0.5445 -0.6429 1.5139 +43304TIP3 H241520 4.949 4.937 0.405 0.0358 1.6605 -0.4824 +43305TIP3 OH241521 11.251 0.206 20.513 -0.0539 0.0935 -0.0011 +43305TIP3 H141522 11.289 0.222 20.426 1.9602 -1.6885 0.4707 +43305TIP3 H241523 11.243 0.293 20.552 0.8295 0.7624 -1.2559 +43306TIP3 OH241524 3.351 10.835 22.380 -0.3020 0.2240 -0.2513 +43306TIP3 H141525 3.263 10.842 22.418 -0.1337 -1.7622 0.6158 +43306TIP3 H241526 3.346 10.759 22.323 0.9408 -0.1196 0.0754 +43307TIP3 OH241527 5.594 10.471 21.188 0.3304 0.4787 0.0378 +43307TIP3 H141528 5.563 10.490 21.100 -1.4167 0.8125 0.6884 +43307TIP3 H241529 5.580 10.376 21.198 -0.6291 0.6435 0.3615 +43308TIP3 OH241530 9.088 10.008 0.291 -0.0334 -0.2280 -0.1823 +43308TIP3 H141531 8.993 10.007 0.284 -0.4890 3.0796 2.9725 +43308TIP3 H241532 9.108 9.953 0.367 0.1035 1.9430 1.4474 +43309TIP3 OH241533 10.225 9.877 4.203 -0.5859 -0.0445 -0.2692 +43309TIP3 H141534 10.248 9.885 4.110 -0.0841 -0.0165 -0.1434 +43309TIP3 H241535 10.228 9.967 4.236 0.9889 -0.2296 0.1822 +43310TIP3 OH241536 6.069 7.641 19.886 0.2516 0.0295 0.6062 +43310TIP3 H141537 6.094 7.733 19.879 -0.8308 0.3516 0.8678 +43310TIP3 H241538 6.023 7.634 19.969 1.2662 -0.9906 1.1238 +43311TIP3 OH241539 5.173 5.572 1.888 0.6487 0.6430 -0.1572 +43311TIP3 H141540 5.078 5.576 1.898 0.5724 -0.9018 0.0519 +43311TIP3 H241541 5.190 5.604 1.800 -0.0614 0.9475 -0.1857 +43312TIP3 OH241542 5.178 11.606 1.304 -0.0757 0.1084 0.3180 +43312TIP3 H141543 5.198 11.568 1.219 -0.4401 -1.4832 0.8941 +43312TIP3 H241544 5.091 11.645 1.293 0.3242 0.8538 -0.3009 +43313TIP3 OH241545 2.377 1.417 0.350 0.2102 0.7892 0.0212 +43313TIP3 H141546 2.393 1.480 0.420 -0.6183 1.2797 -0.2173 +43313TIP3 H241547 2.379 1.332 0.394 -1.5853 1.1491 0.9179 +43314TIP3 OH241548 1.656 0.861 3.499 0.5182 -0.0522 -0.0754 +43314TIP3 H141549 1.739 0.827 3.532 0.7562 0.4129 -0.1833 +43314TIP3 H241550 1.607 0.886 3.577 0.4059 -0.4895 -0.0034 +43315TIP3 OH241551 5.563 2.940 21.673 -0.4361 0.6988 0.0351 +43315TIP3 H141552 5.566 3.027 21.633 -1.3970 0.7197 -0.0353 +43315TIP3 H241553 5.540 2.957 21.765 -0.3110 0.5334 0.0969 +43316TIP3 OH241554 10.939 3.126 3.103 0.0228 1.0011 -0.3284 +43316TIP3 H141555 11.000 3.063 3.141 1.4093 1.9065 -0.9746 +43316TIP3 H241556 10.865 3.128 3.164 -0.5065 -1.8924 -0.7695 +43317TIP3 OH241557 9.797 2.703 3.531 -0.0643 -0.1071 -0.2835 +43317TIP3 H141558 9.737 2.777 3.535 1.4389 1.2583 -1.6535 +43317TIP3 H241559 9.740 2.626 3.528 -1.6791 0.9913 0.5309 +43318TIP3 OH241560 1.125 6.510 3.922 -0.1727 0.2193 0.4432 +43318TIP3 H141561 1.193 6.514 3.855 0.3385 2.3565 1.0377 +43318TIP3 H241562 1.143 6.428 3.968 1.6434 0.4285 0.2008 +43319TIP3 OH241563 2.534 6.655 20.611 -1.1634 0.2334 0.1925 +43319TIP3 H141564 2.532 6.688 20.701 -2.8028 -2.5160 1.3129 +43319TIP3 H241565 2.485 6.720 20.561 -1.4312 1.1372 1.5648 +43320TIP3 OH241566 7.785 10.690 3.487 -0.2273 0.1907 0.2380 +43320TIP3 H141567 7.694 10.699 3.515 -0.3263 0.7744 -0.2681 +43320TIP3 H241568 7.811 10.603 3.520 -1.1778 -0.2858 -0.2122 +43321TIP3 OH241569 7.328 9.825 3.544 0.1738 0.0225 0.1647 +43321TIP3 H141570 7.367 9.752 3.497 0.7600 1.5580 -1.8923 +43321TIP3 H241571 7.276 9.785 3.613 0.5401 -2.2973 -0.8269 +43322TIP3 OH241572 3.308 7.604 3.866 0.2220 -0.5020 -0.2110 +43322TIP3 H141573 3.282 7.541 3.934 1.8633 0.2515 1.2022 +43322TIP3 H241574 3.403 7.608 3.873 0.2446 1.2562 -1.0585 +43323TIP3 OH241575 9.482 0.091 21.038 -0.1434 -1.1092 -0.1827 +43323TIP3 H141576 9.508 0.140 20.960 -1.1936 -0.5180 -0.1758 +43323TIP3 H241577 9.475 0.157 21.107 0.4756 -1.5837 0.3506 +43324TIP3 OH241578 2.594 3.905 1.716 -1.1915 0.5172 0.3856 +43324TIP3 H141579 2.631 3.864 1.794 -1.2770 -1.2291 -0.4420 +43324TIP3 H241580 2.501 3.915 1.736 -0.8306 2.1794 1.3444 +43325TIP3 OH241581 4.694 7.792 0.341 0.3119 0.1352 0.0890 +43325TIP3 H141582 4.784 7.792 0.306 0.2273 0.1917 -0.1330 +43325TIP3 H241583 4.639 7.785 0.263 0.0925 1.2408 0.1349 +43326TIP3 OH241584 1.977 5.139 2.324 -1.0627 0.0092 0.2856 +43326TIP3 H141585 1.989 5.173 2.235 4.1298 -0.4805 0.4993 +43326TIP3 H241586 1.987 5.215 2.381 2.0249 -0.3882 0.4672 +43327TIP3 OH241587 11.610 9.928 19.436 0.0827 -0.5091 0.6696 +43327TIP3 H141588 11.697 9.928 19.477 -0.0598 0.4479 1.0147 +43327TIP3 H241589 11.566 9.851 19.472 0.3640 -0.3164 1.4377 +43328TIP3 OH241590 3.912 1.361 0.921 -0.8650 -0.2247 -0.5320 +43328TIP3 H141591 3.940 1.280 0.878 -0.6426 -0.1413 -0.5480 +43328TIP3 H241592 3.829 1.339 0.964 -1.4264 -0.1351 -1.5421 +43329TIP3 OH241593 11.100 0.724 1.830 0.0448 0.1020 -0.3332 +43329TIP3 H141594 11.115 0.818 1.834 1.7582 -0.1627 2.7163 +43329TIP3 H241595 11.136 0.697 1.746 1.6242 1.9004 -0.2939 +43330TIP3 OH241596 1.766 0.808 22.757 -0.1758 0.2252 0.1079 +43330TIP3 H141597 1.735 0.862 22.830 1.0854 -0.9893 1.6025 +43330TIP3 H241598 1.834 0.861 22.716 -0.2696 0.5539 0.3717 +43331TIP3 OH241599 3.591 8.992 19.627 -0.0234 0.0716 -0.6387 +43331TIP3 H141600 3.510 9.041 19.639 -1.4767 -2.1487 -0.7408 +43331TIP3 H241601 3.634 8.996 19.712 -0.7729 0.3959 -0.2676 +43332TIP3 OH241602 4.470 8.503 2.622 -0.3856 -0.5532 -0.1038 +43332TIP3 H141603 4.547 8.557 2.641 0.5865 -1.6895 -0.6818 +43332TIP3 H241604 4.399 8.546 2.669 0.4897 0.8225 0.0370 +43333TIP3 OH241605 2.933 8.461 20.627 -0.8806 0.2384 -0.0374 +43333TIP3 H141606 2.995 8.389 20.641 1.2381 1.5191 -1.9909 +43333TIP3 H241607 2.868 8.426 20.567 -0.5468 -0.4059 -0.0351 +43334TIP3 OH241608 1.047 1.726 0.617 -0.1477 0.5225 -0.3156 +43334TIP3 H141609 0.972 1.708 0.561 0.1729 0.2990 -0.6816 +43334TIP3 H241610 1.010 1.737 0.704 -0.8273 2.2653 -0.7763 +43335TIP3 OH241611 8.011 2.805 20.980 -0.3888 0.4453 -0.1757 +43335TIP3 H141612 7.941 2.849 20.933 0.5333 2.1986 -0.0004 +43335TIP3 H241613 8.045 2.871 21.041 0.6800 -0.6954 0.5334 +43336TIP3 OH241614 8.753 8.987 21.476 -0.3372 -0.4334 -0.1309 +43336TIP3 H141615 8.661 8.961 21.473 0.0339 -2.5681 2.7245 +43336TIP3 H241616 8.791 8.951 21.396 -1.7184 -0.6158 -0.7241 +43337TIP3 OH241617 11.567 10.463 22.784 1.3579 0.1246 -0.4525 +43337TIP3 H141618 11.552 10.486 22.692 -0.5893 -1.1853 -0.5202 +43337TIP3 H241619 11.549 10.544 22.832 0.5828 0.3608 -1.1142 +43338TIP3 OH241620 3.886 3.188 2.818 -0.1754 0.5100 -0.0066 +43338TIP3 H141621 3.849 3.142 2.893 0.4372 0.0800 0.0453 +43338TIP3 H241622 3.962 3.136 2.794 0.1552 1.1417 -0.3614 +43339TIP3 OH241623 5.585 5.416 20.492 0.0476 -0.0261 0.4129 +43339TIP3 H141624 5.671 5.456 20.506 0.1342 0.0993 -0.4141 +43339TIP3 H241625 5.554 5.454 20.410 -0.4766 -0.6193 0.3287 +43340TIP3 OH241626 10.336 2.533 22.862 0.9674 0.7392 0.3633 +43340TIP3 H141627 10.288 2.595 22.807 0.2461 -0.0639 0.0767 +43340TIP3 H241628 10.405 2.586 22.901 -0.4408 2.0758 1.2027 +43341TIP3 OH241629 1.380 4.895 18.765 0.4933 -0.6469 -0.4873 +43341TIP3 H141630 1.297 4.855 18.790 1.2679 -1.4395 0.9618 +43341TIP3 H241631 1.356 4.967 18.707 -1.1867 -0.8981 -0.1458 +43342TIP3 OH241632 9.498 7.253 20.234 -0.7085 0.1768 -0.2497 +43342TIP3 H141633 9.592 7.251 20.251 -0.2734 -0.8839 -2.4422 +43342TIP3 H241634 9.474 7.345 20.244 0.9760 0.8128 -1.5471 +43343TIP3 OH241635 8.730 1.282 0.492 0.3094 0.2343 0.1671 +43343TIP3 H141636 8.730 1.250 0.402 4.0715 -0.6089 0.3061 +43343TIP3 H241637 8.727 1.202 0.545 1.1055 0.5504 0.7000 +43344TIP3 OH241638 4.776 8.386 0.620 -0.4524 0.0559 0.9442 +43344TIP3 H141639 4.782 8.480 0.637 -0.4873 0.6883 -1.9504 +43344TIP3 H241640 4.682 8.370 0.611 -0.3788 0.5587 -1.8241 +43345TIP3 OH241641 5.966 5.929 1.956 0.0490 -0.1294 0.3391 +43345TIP3 H141642 5.906 5.881 2.013 1.0114 0.9202 2.3682 +43345TIP3 H241643 5.960 5.885 1.872 -2.5271 -0.8883 0.8305 +43346TIP3 OH241644 1.801 4.376 21.298 -0.1075 0.2412 0.4759 +43346TIP3 H141645 1.753 4.333 21.369 0.3352 0.4499 0.9109 +43346TIP3 H241646 1.871 4.424 21.343 -0.8514 1.7913 0.0451 +43347TIP3 OH241647 0.539 1.017 2.847 -0.0804 -0.0637 0.0823 +43347TIP3 H141648 0.571 0.993 2.760 0.8841 -2.0726 0.9276 +43347TIP3 H241649 0.444 1.005 2.842 0.1966 -2.9211 0.0141 +43348TIP3 OH241650 7.795 5.003 2.122 0.2181 0.0773 0.2800 +43348TIP3 H141651 7.783 5.068 2.052 1.5805 -1.7527 -1.7951 +43348TIP3 H241652 7.811 4.921 2.076 2.4097 -1.0239 2.7168 +43349TIP3 OH241653 9.465 10.695 20.392 -0.0957 -0.1685 -0.0561 +43349TIP3 H141654 9.427 10.773 20.352 -1.7332 -1.6261 -1.5106 +43349TIP3 H241655 9.483 10.636 20.319 -0.7832 -1.9159 1.1046 +43350TIP3 OH241656 10.136 6.822 1.551 0.2369 -0.3234 0.0633 +43350TIP3 H141657 10.200 6.818 1.623 -0.5550 -1.5716 0.7127 +43350TIP3 H241658 10.098 6.735 1.547 -1.1625 0.2892 -0.5744 +43351TIP3 OH241659 10.097 0.369 21.031 0.1805 0.9585 -0.0308 +43351TIP3 H141660 10.029 0.436 21.024 -0.0308 0.8610 0.9811 +43351TIP3 H241661 10.110 0.339 20.941 -1.1415 0.9421 -0.2409 +43352TIP3 OH241662 8.303 2.960 23.342 -0.5018 0.4954 -0.2699 +43352TIP3 H141663 8.361 2.981 23.269 -0.5691 -0.7377 -0.7001 +43352TIP3 H241664 8.215 2.976 23.309 -0.4726 1.3618 0.0426 +43353TIP3 OH241665 2.122 0.521 21.124 0.4169 -0.1302 0.4213 +43353TIP3 H141666 2.102 0.459 21.054 0.3710 -1.6537 1.7104 +43353TIP3 H241667 2.213 0.501 21.148 0.7280 0.9815 0.2192 +43354TIP3 OH241668 11.375 6.629 19.398 0.1400 -0.0919 -0.2991 +43354TIP3 H141669 11.283 6.640 19.376 0.5150 1.2532 -1.2812 +43354TIP3 H241670 11.382 6.658 19.489 -0.6634 -1.7495 0.3387 +43355TIP3 OH241671 9.954 9.093 3.040 0.3334 -0.1796 -0.5103 +43355TIP3 H141672 10.032 9.069 2.991 1.4446 -0.7728 1.4221 +43355TIP3 H241673 9.963 9.047 3.123 -1.8489 0.1302 -0.0379 +43356TIP3 OH241674 3.416 8.097 21.316 -0.3382 0.5246 0.1475 +43356TIP3 H141675 3.491 8.101 21.257 -1.1590 -1.1806 -1.0734 +43356TIP3 H241676 3.411 8.185 21.354 0.7617 1.3982 -1.6201 +43357TIP3 OH241677 10.669 8.597 3.822 -0.0279 -0.6160 -0.5143 +43357TIP3 H141678 10.645 8.611 3.914 0.5186 -2.1482 -0.1093 +43357TIP3 H241679 10.764 8.588 3.823 -0.0665 -1.1383 -1.1656 +43358TIP3 OH241680 6.147 10.035 22.971 0.2238 0.4077 0.1127 +43358TIP3 H141681 6.074 9.973 22.965 -0.9142 1.3917 2.5387 +43358TIP3 H241682 6.106 10.120 22.984 1.7839 1.1337 0.5950 +43359TIP3 OH241683 2.615 3.099 22.448 -0.3848 0.1561 -0.1499 +43359TIP3 H141684 2.587 3.183 22.485 -1.7931 -0.0525 -0.7034 +43359TIP3 H241685 2.579 3.033 22.508 -0.3811 -0.0969 -0.4266 +43360TIP3 OH241686 6.547 2.704 23.444 -0.5651 0.0290 0.3140 +43360TIP3 H141687 6.609 2.632 23.434 -1.7668 -1.2207 1.2602 +43360TIP3 H241688 6.575 2.770 23.382 0.4185 -1.3901 -0.8088 +43361TIP3 OH241689 1.353 6.754 21.217 0.6664 0.2808 0.5707 +43361TIP3 H141690 1.339 6.756 21.122 -1.4987 2.4914 0.8291 +43361TIP3 H241691 1.430 6.698 21.229 0.7445 -0.4173 -2.4297 +43362TIP3 OH241692 7.724 5.869 1.939 -0.1235 0.5515 -0.0611 +43362TIP3 H141693 7.771 5.905 1.864 0.5075 -0.8842 -0.3879 +43362TIP3 H241694 7.793 5.851 2.004 -0.2106 -1.2800 -0.4260 +43363TIP3 OH241695 10.550 5.961 4.133 -0.0872 0.3231 -0.1458 +43363TIP3 H141696 10.474 5.955 4.192 -0.0615 -0.6813 -0.1990 +43363TIP3 H241697 10.519 5.922 4.051 0.0593 1.1912 -0.6186 +43364TIP3 OH241698 10.812 9.561 0.622 0.2002 -0.2025 0.3249 +43364TIP3 H141699 10.807 9.501 0.696 -0.7632 -0.3216 0.1797 +43364TIP3 H241700 10.785 9.508 0.547 1.7166 -0.2425 -0.2251 +43365TIP3 OH241701 8.438 8.545 1.807 -0.1673 -0.5941 0.4845 +43365TIP3 H141702 8.468 8.630 1.775 -1.9117 -0.3045 -0.5035 +43365TIP3 H241703 8.507 8.484 1.779 0.8418 0.3868 0.7250 +43366TIP3 OH241704 6.853 1.637 23.279 0.3442 0.3913 0.5261 +43366TIP3 H141705 6.876 1.655 23.188 -1.3840 0.4488 0.0629 +43366TIP3 H241706 6.861 1.542 23.288 0.8768 0.4263 0.4237 +43367TIP3 OH241707 0.865 6.518 2.506 -0.0441 -0.4171 -0.3115 +43367TIP3 H141708 0.769 6.510 2.512 -0.1408 0.6418 -0.2576 +43367TIP3 H241709 0.898 6.439 2.548 -0.8850 0.1957 1.6240 +43368TIP3 OH241710 0.189 3.881 23.447 0.0893 0.1989 0.2337 +43368TIP3 H141711 0.170 3.800 23.493 0.2912 0.1586 0.2497 +43368TIP3 H241712 0.285 3.887 23.448 0.2844 -1.0883 -2.3379 +43369TIP3 OH241713 8.952 4.749 3.461 0.4094 -0.1789 0.6088 +43369TIP3 H141714 8.940 4.668 3.510 0.5350 -1.1397 -0.9086 +43369TIP3 H241715 9.024 4.731 3.401 -0.3771 0.6234 -0.6145 +43370TIP3 OH241716 4.659 8.440 22.132 0.6117 0.0849 -0.2166 +43370TIP3 H141717 4.724 8.510 22.143 0.3032 0.0929 1.9110 +43370TIP3 H241718 4.658 8.394 22.215 -1.9936 -0.0114 -0.2023 +43371TIP3 OH241719 6.805 3.446 0.102 -0.3877 0.5976 0.0880 +43371TIP3 H141720 6.791 3.357 0.134 -0.4019 0.5519 -0.0471 +43371TIP3 H241721 6.878 3.479 0.155 -1.5246 1.1332 1.3662 +43372TIP3 OH241722 5.427 2.526 22.483 0.0405 0.8000 0.0219 +43372TIP3 H141723 5.455 2.513 22.393 -0.4557 -0.0043 -0.0286 +43372TIP3 H241724 5.434 2.439 22.524 0.4553 1.1924 0.8130 +43373TIP3 OH241725 6.543 10.696 22.144 -0.4720 -0.0875 0.8030 +43373TIP3 H141726 6.546 10.601 22.154 -1.1916 -0.1829 0.1225 +43373TIP3 H241727 6.450 10.719 22.155 -0.5046 0.3853 -0.3866 +43374TIP3 OH241728 7.696 0.848 23.087 0.2569 -0.3065 0.5743 +43374TIP3 H141729 7.720 0.756 23.098 -0.3525 -0.6721 -0.8961 +43374TIP3 H241730 7.776 0.890 23.056 0.7039 -0.1893 1.8133 +43375TIP3 OH241731 3.520 7.895 1.535 0.2347 0.1944 -0.4918 +43375TIP3 H141732 3.525 7.840 1.457 -0.4678 -2.4175 1.1708 +43375TIP3 H241733 3.442 7.864 1.581 1.0695 1.0683 1.6429 +43376TIP3 OH241734 10.462 4.249 1.259 -0.1399 -0.2280 0.2373 +43376TIP3 H141735 10.469 4.336 1.219 1.8844 0.0981 1.1314 +43376TIP3 H241736 10.489 4.188 1.190 -0.6216 -0.0661 -0.0972 +43377TIP3 OH241737 5.665 7.302 23.510 -0.3523 -0.2905 1.2167 +43377TIP3 H141738 5.671 7.348 23.594 -1.7108 -0.5974 1.4943 +43377TIP3 H241739 5.586 7.336 23.469 -0.2738 -0.9203 0.5210 +43378TIP3 OH241740 10.562 10.882 0.608 -0.4296 -0.7437 0.7616 +43378TIP3 H141741 10.567 10.919 0.520 0.2941 0.3356 1.2420 +43378TIP3 H241742 10.632 10.817 0.610 2.0033 1.7160 1.6335 +43379TIP3 OH241743 0.402 7.737 2.208 0.2748 -0.4696 -0.3055 +43379TIP3 H141744 0.371 7.651 2.237 -0.6107 -0.3912 -0.9568 +43379TIP3 H241745 0.493 7.722 2.182 0.2511 -1.1224 -0.0411 +43380TIP3 OH241746 3.791 1.426 1.498 -0.2406 -0.3553 0.4795 +43380TIP3 H141747 3.732 1.501 1.502 0.3769 0.2603 -1.2312 +43380TIP3 H241748 3.734 1.350 1.508 -1.1981 0.2629 -0.1570 +43381TIP3 OH241749 5.181 11.455 2.112 0.1885 0.2729 -0.5652 +43381TIP3 H141750 5.160 11.501 2.031 0.4866 -0.0086 -0.8048 +43381TIP3 H241751 5.130 11.375 2.109 -0.0181 0.3928 -0.3370 +43382TIP3 OH241752 1.305 4.581 2.944 0.2645 -0.3824 -0.1393 +43382TIP3 H141753 1.252 4.651 2.906 0.2977 -0.1049 0.3171 +43382TIP3 H241754 1.283 4.582 3.037 -0.1566 -1.3565 -0.2205 +43383TIP3 OH241755 2.412 8.968 20.600 0.7502 -0.0439 0.5152 +43383TIP3 H141756 2.360 8.971 20.520 -0.6828 1.9521 1.4564 +43383TIP3 H241757 2.458 8.884 20.595 -1.4275 -1.2478 -1.0702 +43384TIP3 OH241758 1.119 2.635 3.389 -0.3038 -0.7179 0.3791 +43384TIP3 H141759 1.104 2.724 3.355 0.5812 -0.0408 1.6819 +43384TIP3 H241760 1.206 2.639 3.429 -1.2805 -1.4378 2.7289 +43385TIP3 OH241761 6.478 2.269 2.174 -0.4672 -0.5101 0.3966 +43385TIP3 H141762 6.521 2.219 2.243 1.2560 0.1074 -0.1794 +43385TIP3 H241763 6.487 2.215 2.095 -1.4624 -0.7195 0.4099 +43386TIP3 OH241764 3.749 6.014 19.621 -0.1318 -0.1953 -0.0689 +43386TIP3 H141765 3.673 6.012 19.564 -0.0375 2.8895 -0.4471 +43386TIP3 H241766 3.809 6.077 19.581 1.5273 -0.6220 1.5511 +43387TIP3 OH241767 5.797 1.676 20.509 -0.0003 0.3627 -0.1580 +43387TIP3 H141768 5.726 1.612 20.518 0.1814 0.2802 0.7335 +43387TIP3 H241769 5.816 1.704 20.598 0.0847 1.4949 -0.5161 +43388TIP3 OH241770 2.253 0.721 20.404 -0.5040 -0.0725 -0.7658 +43388TIP3 H141771 2.224 0.632 20.425 1.0097 -0.6618 -1.0349 +43388TIP3 H241772 2.347 0.712 20.386 -0.0602 1.7864 0.3801 +43389TIP3 OH241773 7.185 4.198 2.147 0.2296 -0.1925 -0.3925 +43389TIP3 H141774 7.257 4.213 2.085 1.4468 1.0728 1.2353 +43389TIP3 H241775 7.227 4.156 2.223 -1.2235 -1.7306 -0.3788 +43390TIP3 OH241776 5.206 11.016 2.349 0.1359 -0.3068 -0.1240 +43390TIP3 H141777 5.200 11.053 2.261 -0.1763 1.7111 0.6966 +43390TIP3 H241778 5.297 10.988 2.357 0.6865 1.3124 -0.4239 +43391TIP3 OH241779 10.299 6.045 0.211 0.5976 -0.5488 -0.2872 +43391TIP3 H141780 10.265 6.071 0.297 0.1447 1.0111 -0.8930 +43391TIP3 H241781 10.251 5.966 0.189 -2.5875 1.3767 -0.9655 +43392TIP3 OH241782 8.526 4.555 22.122 -0.2721 0.6511 0.0727 +43392TIP3 H141783 8.509 4.649 22.113 1.4528 1.0893 1.0626 +43392TIP3 H241784 8.514 4.537 22.216 -1.0624 -0.2437 -0.1772 +43393TIP3 OH241785 3.472 0.940 3.212 -0.4071 -0.0104 0.0606 +43393TIP3 H141786 3.404 0.919 3.148 0.0641 -1.0985 -0.1045 +43393TIP3 H241787 3.513 0.855 3.233 1.1383 0.6438 -0.1297 +43394TIP3 OH241788 8.507 4.572 22.408 0.2799 0.8332 0.7046 +43394TIP3 H141789 8.542 4.525 22.484 0.9503 -0.5627 -0.4066 +43394TIP3 H241790 8.421 4.604 22.437 -1.2059 -2.8877 0.9955 +43395TIP3 OH241791 0.036 4.461 1.628 -0.2363 0.4183 -0.2515 +43395TIP3 H141792 -0.006 4.465 1.542 1.2663 -0.2524 -1.0700 +43395TIP3 H241793 0.033 4.551 1.660 -2.0802 0.4176 -0.3423 +43396TIP3 OH241794 1.907 2.183 20.683 0.2126 0.3621 0.0116 +43396TIP3 H141795 1.833 2.126 20.708 0.5238 0.3357 0.9127 +43396TIP3 H241796 1.867 2.268 20.667 0.0119 0.4474 0.8770 +43397TIP3 OH241797 0.865 4.448 3.874 0.1636 0.1367 0.0666 +43397TIP3 H141798 0.795 4.509 3.894 1.0402 1.1546 0.1210 +43397TIP3 H241799 0.835 4.364 3.909 -1.4535 0.3170 -0.7930 +43398TIP3 OH241800 4.468 3.475 22.832 -0.0853 0.1917 0.0294 +43398TIP3 H141801 4.395 3.414 22.847 1.5682 -1.5129 1.7101 +43398TIP3 H241802 4.498 3.454 22.743 -0.4050 -0.4939 0.0724 +43399TIP3 OH241803 8.234 5.062 1.056 0.4347 -0.6387 0.0137 +43399TIP3 H141804 8.318 5.107 1.053 0.6527 -1.0324 0.0751 +43399TIP3 H241805 8.250 4.985 1.111 -0.3576 0.0821 1.2953 +43400TIP3 OH241806 0.192 10.107 21.742 0.5344 0.2830 0.2051 +43400TIP3 H141807 0.232 10.154 21.815 0.1921 0.5084 0.2489 +43400TIP3 H241808 0.109 10.152 21.726 -0.2973 -0.9344 0.9235 +43401TIP3 OH241809 0.704 9.700 22.191 -0.2356 -0.0925 0.1517 +43401TIP3 H141810 0.795 9.681 22.168 0.0067 0.8404 0.2836 +43401TIP3 H241811 0.698 9.796 22.183 -0.8592 -0.0215 1.3971 +43402TIP3 OH241812 6.953 1.208 1.284 -0.4723 -0.2081 0.4679 +43402TIP3 H141813 7.040 1.242 1.261 0.2216 -1.0531 1.7054 +43402TIP3 H241814 6.940 1.134 1.225 -0.8551 0.5960 -0.4765 +43403TIP3 OH241815 2.095 10.533 0.341 0.0994 -0.0747 0.5175 +43403TIP3 H141816 2.111 10.460 0.401 1.5201 0.1712 0.4932 +43403TIP3 H241817 2.048 10.493 0.267 -0.7327 -0.5832 1.3043 +43404TIP3 OH241818 3.391 1.171 20.554 0.3949 0.7917 0.1562 +43404TIP3 H141819 3.456 1.239 20.571 1.2376 0.1811 -0.5179 +43404TIP3 H241820 3.439 1.104 20.505 -0.7562 0.3451 -0.3911 +43405TIP3 OH241821 0.836 8.442 21.871 0.6493 -0.0345 0.2653 +43405TIP3 H141822 0.821 8.354 21.905 0.9103 1.2772 4.2666 +43405TIP3 H241823 0.750 8.470 21.839 0.2677 -1.2619 0.1685 +43406TIP3 OH241824 4.962 2.630 0.918 -0.4611 -0.0641 0.2008 +43406TIP3 H141825 4.921 2.550 0.883 0.4943 -0.8075 0.7194 +43406TIP3 H241826 4.892 2.673 0.967 -0.7712 -1.0609 0.6717 +43407TIP3 OH241827 9.622 7.101 22.538 -0.1638 0.3685 -0.9944 +43407TIP3 H141828 9.558 7.113 22.608 -0.3034 -0.1658 -1.0218 +43407TIP3 H241829 9.646 7.189 22.510 -1.8078 0.5858 -1.8211 +43408TIP3 OH241830 10.160 8.307 2.371 0.5286 0.8585 0.2843 +43408TIP3 H141831 10.069 8.329 2.393 0.0863 -0.2970 -0.3005 +43408TIP3 H241832 10.162 8.211 2.371 1.9959 0.8597 1.2634 +43409TIP3 OH241833 11.557 8.100 3.832 -0.0882 -0.7656 -0.4523 +43409TIP3 H141834 11.571 8.140 3.918 -1.7604 -2.6694 0.8111 +43409TIP3 H241835 11.548 8.174 3.772 1.0144 0.6239 1.0077 +43410TIP3 OH241836 0.935 9.607 22.777 0.0605 0.3516 -0.6825 +43410TIP3 H141837 0.860 9.646 22.821 -0.4327 1.0927 -2.1223 +43410TIP3 H241838 1.011 9.650 22.816 -0.4209 1.8639 -1.3516 +43411TIP3 OH241839 5.779 7.405 2.293 -0.4200 -0.1752 0.5477 +43411TIP3 H141840 5.785 7.465 2.219 -0.6055 0.4523 1.0344 +43411TIP3 H241841 5.859 7.352 2.288 -0.2781 0.0863 0.0954 +43412TIP3 OH241842 6.378 5.733 19.126 -0.1635 -0.3002 -0.5408 +43412TIP3 H141843 6.304 5.706 19.071 -0.5638 1.7897 -1.0943 +43412TIP3 H241844 6.445 5.667 19.109 -1.2501 -1.2221 -1.4248 +43413TIP3 OH241845 4.619 4.436 2.163 -0.0181 -0.4797 0.2473 +43413TIP3 H141846 4.673 4.467 2.089 1.4603 -0.1376 1.4191 +43413TIP3 H241847 4.652 4.348 2.182 -0.4187 -0.5833 0.4797 +43414TIP3 OH241848 9.693 1.707 4.190 -0.5902 0.3826 0.1043 +43414TIP3 H141849 9.707 1.627 4.139 0.2693 0.3688 0.3443 +43414TIP3 H241850 9.782 1.737 4.212 -0.9342 0.7540 1.0266 +43415TIP3 OH241851 9.924 4.771 22.424 0.3807 -0.1694 -0.7383 +43415TIP3 H141852 9.940 4.808 22.510 -1.9760 0.4644 -0.5084 +43415TIP3 H241853 9.931 4.846 22.364 -0.9113 -0.0203 -0.7137 +43416TIP3 OH241854 10.371 10.093 20.130 0.2256 0.3502 0.1462 +43416TIP3 H141855 10.402 10.096 20.039 -0.0344 -1.6565 -0.0399 +43416TIP3 H241856 10.314 10.170 20.137 -0.2325 0.2204 -1.5695 +43417TIP3 OH241857 3.522 1.868 1.219 -0.5264 0.3862 -0.0312 +43417TIP3 H141858 3.487 1.957 1.208 1.2853 1.1636 0.1920 +43417TIP3 H241859 3.606 1.880 1.262 -0.2452 -1.4579 0.0213 +43418TIP3 OH241860 5.010 9.854 21.671 -0.3361 -0.3616 0.2428 +43418TIP3 H141861 5.010 9.882 21.762 0.1759 0.5556 -0.0291 +43418TIP3 H241862 4.936 9.900 21.631 -0.0376 -0.0806 0.0028 +43419TIP3 OH241863 3.858 3.975 1.828 -0.2299 0.4024 -0.2123 +43419TIP3 H141864 3.791 3.940 1.886 1.5092 -1.0452 1.0200 +43419TIP3 H241865 3.889 4.054 1.871 -0.4773 0.5502 -0.3038 +43420TIP3 OH241866 3.512 10.151 21.943 -0.2566 0.0085 0.0234 +43420TIP3 H141867 3.420 10.138 21.967 0.0293 -1.3924 0.4049 +43420TIP3 H241868 3.539 10.069 21.902 0.6166 0.6843 -0.8161 +43421TIP3 OH241869 1.500 8.560 1.158 -0.2689 0.3230 -0.1736 +43421TIP3 H141870 1.552 8.560 1.239 0.5617 1.1183 -0.6801 +43421TIP3 H241871 1.420 8.514 1.181 -0.1019 0.6371 1.1380 +43422TIP3 OH241872 10.132 1.161 21.132 -0.2236 -0.1968 0.1853 +43422TIP3 H141873 10.138 1.077 21.086 1.1893 -0.2985 0.5003 +43422TIP3 H241874 10.060 1.207 21.090 1.5196 0.0656 -2.7303 +43423TIP3 OH241875 7.342 8.415 1.515 -0.4052 0.0565 -0.0408 +43423TIP3 H141876 7.417 8.356 1.523 -1.9431 -2.1683 -1.1092 +43423TIP3 H241877 7.381 8.503 1.515 2.1724 -0.9944 -0.3427 +43424TIP3 OH241878 3.973 0.060 21.864 -0.0324 -0.3916 -0.0104 +43424TIP3 H141879 4.066 0.060 21.845 0.3363 -1.4716 1.5659 +43424TIP3 H241880 3.968 0.067 21.960 -1.5691 -0.2430 -0.0698 +43425TIP3 OH241881 10.155 11.058 22.195 0.3963 -0.0329 -0.8871 +43425TIP3 H141882 10.130 11.140 22.237 -0.3917 -0.5642 -0.2928 +43425TIP3 H241883 10.188 11.084 22.109 -0.2612 0.8741 -0.8759 +43426TIP3 OH241884 8.585 5.795 23.390 -0.3324 -0.0209 -0.0135 +43426TIP3 H141885 8.644 5.870 23.388 1.3360 -1.2927 -2.1918 +43426TIP3 H241886 8.504 5.830 23.427 1.3903 2.0282 2.1696 +43427TIP3 OH241887 0.397 4.093 21.505 -0.7188 -0.1342 0.0629 +43427TIP3 H141888 0.460 4.151 21.548 -1.2901 1.3242 -0.9573 +43427TIP3 H241889 0.440 4.008 21.503 1.1295 0.7445 -0.3617 +43428TIP3 OH241890 2.445 0.030 20.172 -0.3325 0.3184 0.1049 +43428TIP3 H141891 2.508 0.100 20.154 0.0609 0.5702 2.2006 +43428TIP3 H241892 2.479 -0.013 20.251 -0.4325 -2.4345 -1.2117 +43429TIP3 OH241893 7.822 5.393 3.376 -0.0192 -0.1483 0.3453 +43429TIP3 H141894 7.873 5.340 3.315 0.8360 0.5996 0.3820 +43429TIP3 H241895 7.773 5.329 3.428 0.6439 -0.8793 0.0947 +43430TIP3 OH241896 9.725 8.330 3.105 0.2745 -0.3973 0.4353 +43430TIP3 H141897 9.751 8.239 3.092 0.2701 -0.4800 1.0163 +43430TIP3 H241898 9.805 8.380 3.091 0.4112 -0.5359 0.7393 +43431TIP3 OH241899 3.961 4.711 1.305 -0.3623 -0.5224 -0.4052 +43431TIP3 H141900 3.946 4.799 1.270 0.3861 0.2371 1.0759 +43431TIP3 H241901 3.957 4.653 1.228 -1.3287 0.7314 -1.3400 +43432TIP3 OH241902 3.260 4.321 21.656 0.2264 0.0860 0.2952 +43432TIP3 H141903 3.259 4.372 21.737 4.0915 1.7971 -0.5388 +43432TIP3 H241904 3.238 4.384 21.588 -1.3255 -0.9595 -0.2291 +43433TIP3 OH241905 7.310 2.457 20.728 0.0138 -0.0834 0.3848 +43433TIP3 H141906 7.285 2.403 20.803 -1.1825 -0.2794 -0.1455 +43433TIP3 H241907 7.253 2.429 20.657 -0.4356 1.6692 0.0187 +43434TIP3 OH241908 6.225 4.616 23.419 0.7321 0.6097 -0.3099 +43434TIP3 H141909 6.188 4.611 23.331 -0.7468 -0.1019 0.3000 +43434TIP3 H241910 6.169 4.558 23.471 3.2502 -1.2210 0.5434 +43435TIP3 OH241911 2.973 3.671 2.967 0.7560 0.0589 -0.1352 +43435TIP3 H141912 2.964 3.659 2.872 1.0063 -0.8747 -0.0557 +43435TIP3 H241913 3.067 3.662 2.983 0.6612 -0.2858 0.2534 +43436TIP3 OH241914 7.626 5.295 22.299 -0.5610 0.9816 0.2557 +43436TIP3 H141915 7.534 5.273 22.315 -0.7084 0.5085 -1.1363 +43436TIP3 H241916 7.674 5.215 22.323 -0.5241 1.1735 0.8285 +43437TIP3 OH241917 6.029 7.306 2.606 0.2543 0.1648 0.1266 +43437TIP3 H141918 6.100 7.298 2.669 0.0156 -0.4493 0.3196 +43437TIP3 H241919 6.049 7.241 2.539 0.1435 0.3404 -0.0792 +43438TIP3 OH241920 10.317 2.363 19.515 -0.3653 -0.0121 -0.1200 +43438TIP3 H141921 10.373 2.419 19.567 0.8331 -2.3300 1.2550 +43438TIP3 H241922 10.233 2.361 19.562 -0.5952 0.9705 -0.4627 +43439TIP3 OH241923 7.620 3.066 2.678 -0.2350 0.3835 -0.7866 +43439TIP3 H141924 7.673 2.987 2.672 -1.2727 -0.4285 0.2160 +43439TIP3 H241925 7.647 3.107 2.760 -0.4961 0.4692 -0.7432 +43440TIP3 OH241926 2.436 3.443 3.243 -0.3951 -0.2583 -0.5681 +43440TIP3 H141927 2.358 3.498 3.235 -0.5370 -0.6585 -2.2115 +43440TIP3 H241928 2.464 3.455 3.334 -2.4366 -0.2064 0.1084 +43441TIP3 OH241929 6.281 1.468 23.462 0.3825 -0.4115 -0.4906 +43441TIP3 H141930 6.193 1.434 23.445 0.3730 -1.1827 0.9977 +43441TIP3 H241931 6.282 1.554 23.419 -1.0557 -0.4212 -0.5939 +43442TIP3 OH241932 1.498 6.526 3.481 -0.6773 0.3719 0.5502 +43442TIP3 H141933 1.542 6.488 3.405 0.4561 0.3796 1.1742 +43442TIP3 H241934 1.439 6.592 3.444 0.6613 1.1472 -0.2774 +43443TIP3 OH241935 8.761 0.425 20.518 -0.1475 0.5281 -0.1868 +43443TIP3 H141936 8.693 0.359 20.503 -0.3420 0.8193 -0.6042 +43443TIP3 H241937 8.801 0.400 20.602 0.3452 -0.5951 -0.7394 +43444TIP3 OH241938 7.072 8.874 1.982 0.4043 -0.1716 -0.3681 +43444TIP3 H141939 7.059 8.820 1.904 -3.3516 -0.6499 0.3726 +43444TIP3 H241940 7.083 8.811 2.053 -1.4541 0.0403 0.1480 +43445TIP3 OH241941 10.695 4.213 23.391 0.1427 0.4411 -0.2894 +43445TIP3 H141942 10.605 4.180 23.380 -0.1767 0.1592 2.5382 +43445TIP3 H241943 10.692 4.301 23.354 -0.3220 -0.7168 -3.3230 +43446TIP3 OH241944 0.303 10.710 1.195 0.1338 -0.7152 -0.3069 +43446TIP3 H141945 0.259 10.789 1.163 -1.0752 -0.8598 0.8857 +43446TIP3 H241946 0.304 10.650 1.120 0.6167 0.2310 -1.0785 +43447TIP3 OH241947 10.436 11.582 20.864 0.5590 0.1630 -0.2511 +43447TIP3 H141948 10.474 11.648 20.923 -0.5603 -1.0038 1.9011 +43447TIP3 H241949 10.349 11.616 20.844 0.9162 0.5299 -1.2658 +43448TIP3 OH241950 6.222 0.851 3.649 0.2078 -0.4663 0.0243 +43448TIP3 H141951 6.261 0.764 3.649 1.2589 -0.0652 2.0950 +43448TIP3 H241952 6.146 0.843 3.707 0.7737 0.1429 0.8756 +43449TIP3 OH241953 2.405 0.154 2.204 0.0655 -0.0196 0.3421 +43449TIP3 H141954 2.318 0.194 2.207 -0.2804 -0.8068 0.9092 +43449TIP3 H241955 2.393 0.074 2.154 0.0878 -1.0089 1.8574 +43450TIP3 OH241956 0.450 3.604 21.069 0.5492 0.5507 -0.1958 +43450TIP3 H141957 0.390 3.645 21.132 -0.3727 -0.4215 -0.4179 +43450TIP3 H241958 0.512 3.557 21.124 -0.4498 -0.5682 0.0149 +43451TIP3 OH241959 4.624 2.933 20.942 0.2888 -0.0950 -0.5253 +43451TIP3 H141960 4.699 2.908 20.997 -0.8065 0.3943 1.2680 +43451TIP3 H241961 4.562 2.861 20.952 0.7762 -0.8994 -2.6652 +43452TIP3 OH241962 9.740 3.192 21.425 0.1763 -0.0947 -0.2763 +43452TIP3 H141963 9.679 3.140 21.476 0.9991 -1.0251 -0.2024 +43452TIP3 H241964 9.686 3.256 21.380 -1.0311 -1.6591 -1.1777 +43453TIP3 OH241965 3.629 8.301 20.335 -0.1302 0.2155 0.2678 +43453TIP3 H141966 3.539 8.289 20.308 -0.7393 0.3255 2.0718 +43453TIP3 H241967 3.628 8.282 20.429 1.6822 0.4206 0.3647 +43454TIP3 OH241968 9.668 5.391 23.469 -0.5752 0.4761 -0.5318 +43454TIP3 H141969 9.585 5.409 23.513 -1.6297 -1.1220 -1.7954 +43454TIP3 H241970 9.726 5.363 23.540 -1.3325 0.8305 0.2529 +43455TIP3 OH241971 9.484 3.287 21.567 -1.1444 -0.5362 0.9162 +43455TIP3 H141972 9.416 3.306 21.632 -2.7206 -0.2199 -0.7372 +43455TIP3 H241973 9.439 3.293 21.483 1.1273 0.5208 -0.3237 +43456TIP3 OH241974 0.680 10.939 0.985 -0.0354 -0.4506 -0.0601 +43456TIP3 H141975 0.707 10.914 0.896 0.9427 0.1772 0.0540 +43456TIP3 H241976 0.618 11.011 0.972 1.6372 1.0231 -0.1945 +43457TIP3 OH241977 4.199 3.031 0.997 0.1956 -0.3549 -0.5472 +43457TIP3 H141978 4.130 3.023 0.932 -1.6807 1.4158 1.0672 +43457TIP3 H241979 4.156 3.014 1.081 2.0720 -0.6799 0.4174 +43458TIP3 OH241980 11.605 8.489 1.315 -0.2967 -0.3030 0.1293 +43458TIP3 H141981 11.550 8.555 1.357 -1.0065 -0.3441 -0.7121 +43458TIP3 H241982 11.660 8.538 1.253 0.2861 -0.3208 0.6246 +43459TIP3 OH241983 7.643 3.780 21.141 0.0214 -0.0923 -0.3520 +43459TIP3 H141984 7.706 3.798 21.211 0.3633 -1.8005 -0.1851 +43459TIP3 H241985 7.650 3.686 21.125 -3.5167 -0.6825 0.7052 +43460TIP3 OH241986 10.135 1.382 20.247 -0.4051 0.2145 -0.2225 +43460TIP3 H141987 10.077 1.458 20.239 -0.7108 -0.1484 -1.6357 +43460TIP3 H241988 10.081 1.307 20.223 0.7696 -0.0634 -2.2719 +43461TIP3 OH241989 4.825 6.609 22.393 -0.0212 -0.7154 0.0986 +43461TIP3 H141990 4.777 6.668 22.334 2.3479 2.4187 0.9947 +43461TIP3 H241991 4.822 6.653 22.478 3.2824 -0.9052 0.4645 +43462TIP3 OH241992 2.597 3.920 21.711 0.1505 -0.3654 -0.2630 +43462TIP3 H141993 2.542 3.948 21.784 -1.2102 2.6752 -2.2444 +43462TIP3 H241994 2.571 3.830 21.695 -1.8196 -0.1043 1.0430 +43463TIP3 OH241995 8.588 7.330 19.927 -0.0839 -0.1162 0.8507 +43463TIP3 H141996 8.559 7.420 19.910 -1.0232 -0.3557 1.1179 +43463TIP3 H241997 8.551 7.309 20.013 -0.4468 -0.9849 0.4998 +43464TIP3 OH241998 9.647 2.925 21.214 0.0400 -0.2645 -0.5213 +43464TIP3 H141999 9.714 2.910 21.148 0.4976 1.9604 -0.6523 +43464TIP3 H242000 9.609 3.009 21.191 -0.6846 -0.0381 1.3027 +43465TIP3 OH242001 5.458 5.144 20.984 -0.1338 0.2537 0.5076 +43465TIP3 H142002 5.395 5.217 20.984 -0.2169 0.1817 0.5634 +43465TIP3 H242003 5.511 5.158 21.062 0.9798 1.2315 -0.3761 +43466TIP3 OH242004 5.218 5.100 19.787 -0.1810 -0.3749 0.0422 +43466TIP3 H142005 5.271 5.165 19.834 -0.3458 1.3062 -1.9231 +43466TIP3 H242006 5.144 5.084 19.845 -0.0316 1.0813 0.6947 +43467TIP3 OH242007 7.644 2.241 0.847 -0.1169 0.2176 0.9080 +43467TIP3 H142008 7.576 2.278 0.903 0.1077 1.0590 0.6468 +43467TIP3 H242009 7.698 2.316 0.822 -1.3927 0.2681 -2.1177 +43468TIP3 OH242010 8.865 10.514 21.552 0.2832 0.3001 -0.2852 +43468TIP3 H142011 8.885 10.447 21.487 -0.8390 1.8925 -2.4002 +43468TIP3 H242012 8.775 10.540 21.534 0.3477 1.6946 1.0975 +43469TIP3 OH242013 2.331 0.537 22.093 0.0230 -0.5852 -0.4901 +43469TIP3 H142014 2.259 0.504 22.040 0.3134 1.0496 -1.9767 +43469TIP3 H242015 2.389 0.462 22.103 -1.0679 -1.4833 -0.6736 +43470TIP3 OH242016 4.042 8.783 20.459 -0.1179 -0.0176 0.0849 +43470TIP3 H142017 4.034 8.713 20.523 1.2984 -1.1571 -0.9148 +43470TIP3 H242018 4.135 8.805 20.460 -0.0098 -0.2551 -1.7423 +43471TIP3 OH242019 11.295 9.314 22.024 -0.1139 -0.7955 0.0965 +43471TIP3 H142020 11.235 9.243 22.002 -0.4402 -0.1436 -1.2236 +43471TIP3 H242021 11.354 9.321 21.949 0.8819 -0.6592 0.8750 +43472TIP3 OH242022 1.699 2.835 1.216 -0.1742 -0.0666 -0.0520 +43472TIP3 H142023 1.758 2.877 1.278 2.3991 -0.6665 -1.9205 +43472TIP3 H242024 1.612 2.854 1.249 0.9617 2.7557 1.6859 +43473TIP3 OH242025 0.441 1.108 22.401 0.2717 0.2449 0.1664 +43473TIP3 H142026 0.504 1.165 22.445 1.4076 -0.9907 0.1997 +43473TIP3 H242027 0.494 1.037 22.365 -1.0333 -0.4839 -0.3866 +43474TIP3 OH242028 5.119 8.552 0.431 0.1896 0.0990 -0.2767 +43474TIP3 H142029 5.127 8.553 0.526 1.8362 -0.9562 -0.3586 +43474TIP3 H242030 5.073 8.471 0.412 -2.9591 1.7310 -0.3062 +43475TIP3 OH242031 3.820 5.967 22.501 -0.0977 -0.1601 -0.3572 +43475TIP3 H142032 3.871 5.896 22.540 0.8060 -0.1827 -1.5258 +43475TIP3 H242033 3.881 6.040 22.493 -0.9987 0.7593 0.7615 +43476TIP3 OH242034 7.394 9.348 2.624 -0.7750 0.8777 0.2252 +43476TIP3 H142035 7.465 9.413 2.624 -0.5562 0.6844 1.6413 +43476TIP3 H242036 7.439 9.264 2.627 -1.0358 0.7712 1.8502 +43477TIP3 OH242037 3.660 3.427 21.358 -0.0815 -0.2538 0.4295 +43477TIP3 H142038 3.599 3.392 21.423 0.7536 -0.5949 1.0338 +43477TIP3 H242039 3.690 3.510 21.396 -2.9352 1.8918 -1.4854 +43478TIP3 OH242040 0.741 1.673 21.799 0.3927 -0.1066 0.4492 +43478TIP3 H142041 0.757 1.767 21.803 -1.1002 0.1620 0.5698 +43478TIP3 H242042 0.811 1.635 21.852 1.0537 0.9211 0.3377 +43479TIP3 OH242043 6.565 1.058 21.049 0.1811 -0.2332 0.2691 +43479TIP3 H142044 6.502 1.059 20.978 0.0610 -0.4876 0.3714 +43479TIP3 H242045 6.581 0.966 21.067 2.6575 -0.2728 -1.5646 +43480TIP3 OH242046 5.504 3.113 3.612 0.4454 0.4568 0.0101 +43480TIP3 H142047 5.577 3.110 3.550 1.5094 0.7006 1.2079 +43480TIP3 H242048 5.522 3.189 3.667 -0.3355 0.1018 0.7963 +43481TIP3 OH242049 9.907 8.019 22.434 0.3139 -0.2147 0.0523 +43481TIP3 H142050 9.937 7.928 22.430 1.2788 0.0295 1.2433 +43481TIP3 H242051 9.818 8.016 22.400 0.9902 -1.2872 -1.7483 +43482TIP3 OH242052 11.504 9.421 3.068 0.1276 0.1455 0.2393 +43482TIP3 H142053 11.496 9.352 3.001 -2.6241 0.2963 0.3163 +43482TIP3 H242054 11.469 9.499 3.026 0.6549 0.8504 1.0905 +43483TIP3 OH242055 3.448 0.310 22.958 0.1314 0.0593 0.3978 +43483TIP3 H142056 3.443 0.217 22.980 -1.0218 0.4716 2.1810 +43483TIP3 H242057 3.537 0.336 22.980 0.4281 -0.5988 -0.0221 +43484TIP3 OH242058 6.274 9.746 2.789 0.3679 0.7824 0.2351 +43484TIP3 H142059 6.251 9.659 2.822 0.3912 0.7482 0.1622 +43484TIP3 H242060 6.309 9.792 2.866 1.4459 0.3326 0.0335 +43485TIP3 OH242061 7.720 3.298 22.545 0.0870 -0.0071 -0.0009 +43485TIP3 H142062 7.760 3.385 22.534 -0.1355 0.1656 0.5049 +43485TIP3 H242063 7.793 3.237 22.541 0.7362 0.4291 2.9116 +43486TIP3 OH242064 10.839 6.443 20.064 0.4172 -0.1659 -0.0125 +43486TIP3 H142065 10.831 6.538 20.059 -1.2459 -0.2410 0.4401 +43486TIP3 H242066 10.819 6.412 19.976 0.7063 -0.1096 -0.0990 +43487TIP3 OH242067 0.226 0.914 3.091 0.1423 0.2704 0.4895 +43487TIP3 H142068 0.135 0.886 3.098 0.3938 -1.2935 -1.3595 +43487TIP3 H242069 0.257 0.873 3.010 2.0717 1.9903 0.2681 +43488TIP3 OH242070 9.669 10.760 21.342 -0.4920 1.1941 -0.2710 +43488TIP3 H142071 9.758 10.788 21.363 -0.3245 0.7857 -0.4110 +43488TIP3 H242072 9.681 10.679 21.291 -0.9931 -1.0450 2.8533 +43489TIP3 OH242073 2.696 9.217 0.391 0.1860 0.2266 -0.3177 +43489TIP3 H142074 2.606 9.235 0.362 0.3696 0.0646 -0.9981 +43489TIP3 H242075 2.740 9.302 0.385 0.4464 0.0288 -1.3365 +43490TIP3 OH242076 5.502 2.751 23.050 -0.1937 -0.3293 0.6230 +43490TIP3 H142077 5.562 2.679 23.029 1.0338 0.4419 1.3703 +43490TIP3 H242078 5.490 2.798 22.967 -0.5718 -1.0548 0.2558 +43491TIP3 OH242079 6.478 11.044 2.535 -0.3162 0.4157 -0.2713 +43491TIP3 H142080 6.439 11.027 2.621 -0.2042 2.4268 0.2386 +43491TIP3 H242081 6.440 11.128 2.508 0.4311 0.3213 -1.7326 +43492TIP3 OH242082 4.427 1.895 22.027 0.3011 -0.7417 -0.3224 +43492TIP3 H142083 4.352 1.947 21.999 0.3430 -0.3974 0.1916 +43492TIP3 H242084 4.390 1.831 22.089 0.3554 -0.8956 -0.4469 +43493TIP3 OH242085 7.377 6.451 0.480 -0.1575 -0.2522 -0.0703 +43493TIP3 H142086 7.446 6.395 0.517 -1.5789 -1.4957 0.8236 +43493TIP3 H242087 7.315 6.389 0.441 -1.2938 0.7660 0.0826 +43494TIP3 OH242088 0.159 2.548 2.662 -0.5760 -0.1844 -0.5193 +43494TIP3 H142089 0.167 2.472 2.720 -0.9186 0.3529 0.2429 +43494TIP3 H242090 0.079 2.531 2.612 1.3331 -2.2178 -3.2212 +43495TIP3 OH242091 10.731 1.691 0.133 -0.3007 0.2118 -0.0981 +43495TIP3 H142092 10.750 1.686 0.227 0.0795 1.3094 -0.1065 +43495TIP3 H242093 10.702 1.781 0.119 0.3138 0.2643 -1.1528 +43496TIP3 OH242094 0.652 4.338 3.288 -0.0186 -0.2494 -0.1179 +43496TIP3 H142095 0.621 4.324 3.199 -0.1959 0.9675 -0.2601 +43496TIP3 H242096 0.581 4.385 3.332 0.6688 0.5153 0.2182 +43497TIP3 OH242097 0.476 1.513 2.276 -0.0363 -0.1671 -0.0113 +43497TIP3 H142098 0.477 1.535 2.183 0.6534 0.2556 0.0871 +43497TIP3 H242099 0.386 1.529 2.304 0.2620 1.8675 -0.1018 +43498TIP3 OH242100 0.737 7.079 2.717 0.1703 0.0283 -0.0354 +43498TIP3 H142101 0.662 7.026 2.744 -0.7049 0.2845 -1.8668 +43498TIP3 H242102 0.807 7.016 2.701 0.1589 -0.2686 1.0143 +43499TIP3 OH242103 5.043 1.773 23.191 -0.6189 -0.1611 0.2531 +43499TIP3 H142104 4.984 1.726 23.132 0.5011 -0.4985 -0.6342 +43499TIP3 H242105 5.107 1.708 23.219 -0.0737 0.4165 0.3841 +43500TIP3 OH242106 9.305 3.213 4.279 -1.0195 0.1266 0.3400 +43500TIP3 H142107 9.395 3.181 4.286 -1.1601 -0.4658 -0.4101 +43500TIP3 H242108 9.289 3.256 4.362 -0.5698 -1.1515 1.1191 +43501TIP3 OH242109 7.710 2.721 21.279 -0.1870 0.4644 -0.3549 +43501TIP3 H142110 7.750 2.805 21.302 1.2452 -0.3983 0.4423 +43501TIP3 H242111 7.626 2.745 21.238 0.0375 2.2555 0.1380 +43502TIP3 OH242112 0.363 10.782 22.034 0.1261 0.5636 -0.0182 +43502TIP3 H142113 0.288 10.747 22.082 0.5605 2.0768 1.8809 +43502TIP3 H242114 0.412 10.704 22.006 -1.2064 -0.3985 0.2233 +43503TIP3 OH242115 9.169 5.582 23.250 -0.2186 0.3752 -0.1105 +43503TIP3 H142116 9.221 5.523 23.196 0.9848 1.9551 -0.7881 +43503TIP3 H242117 9.175 5.546 23.338 1.4796 0.1128 -0.2987 +43504TIP3 OH242118 1.356 10.701 1.295 -0.0784 -0.5220 -0.0513 +43504TIP3 H142119 1.423 10.769 1.303 -2.5220 3.0123 -4.6029 +43504TIP3 H242120 1.294 10.719 1.366 0.1195 1.0458 -0.2461 +43505TIP3 OH242121 1.106 3.654 21.041 -0.6156 -0.0517 -0.1313 +43505TIP3 H142122 1.045 3.584 21.022 0.2228 -0.5104 -1.2252 +43505TIP3 H242123 1.079 3.727 20.985 -0.0249 -0.3428 -0.8099 +43506TIP3 OH242124 1.234 8.031 4.101 0.1358 -0.5119 0.1816 +43506TIP3 H142125 1.141 8.017 4.081 0.4669 -1.1672 -0.9767 +43506TIP3 H242126 1.240 8.124 4.119 -0.3064 0.1149 -2.4497 +43507TIP3 OH242127 1.464 1.220 2.933 0.2611 -0.6189 0.0934 +43507TIP3 H142128 1.406 1.296 2.929 1.0151 -0.0694 -1.2621 +43507TIP3 H242129 1.516 1.226 2.853 1.6464 -1.5190 0.8870 +43508TIP3 OH242130 3.131 3.743 20.590 -0.5338 -0.5615 0.1163 +43508TIP3 H142131 3.074 3.691 20.533 1.1708 -2.9953 0.4264 +43508TIP3 H242132 3.154 3.683 20.660 0.4173 1.1544 1.3340 +43509TIP3 OH242133 9.714 8.347 22.103 -0.1749 -0.2318 0.1477 +43509TIP3 H142134 9.707 8.362 22.009 1.0292 -1.4257 -0.1722 +43509TIP3 H242135 9.627 8.318 22.130 -1.0345 1.8558 -0.2219 +43510TIP3 OH242136 4.735 9.084 18.844 -0.0781 -0.5146 -0.5556 +43510TIP3 H142137 4.650 9.084 18.886 -0.5138 -0.5499 -1.4121 +43510TIP3 H242138 4.718 9.111 18.754 0.8418 -0.3291 -0.6894 +43511TIP3 OH242139 5.624 10.428 3.016 0.5557 -0.0140 0.1349 +43511TIP3 H142140 5.579 10.382 3.087 0.4968 -2.5532 -1.4276 +43511TIP3 H242141 5.709 10.385 3.011 0.7595 0.5075 -0.9538 +43512TIP3 OH242142 11.544 7.618 22.534 0.0880 -0.1989 -0.2689 +43512TIP3 H142143 11.484 7.612 22.608 0.8769 -0.6012 0.3543 +43512TIP3 H242144 11.602 7.542 22.543 1.2039 0.6107 -0.3938 +43513TIP3 OH242145 0.392 11.521 0.509 0.0678 0.2434 -0.5359 +43513TIP3 H142146 0.404 11.573 0.429 -0.0855 0.6517 -0.2967 +43513TIP3 H242147 0.305 11.482 0.499 0.0761 0.2395 -0.5959 +43514TIP3 OH242148 1.733 7.136 20.665 -0.0576 0.1722 0.1552 +43514TIP3 H142149 1.721 7.042 20.675 -1.2779 0.4465 1.5865 +43514TIP3 H242150 1.808 7.156 20.721 -0.2942 0.1624 0.4763 +43515TIP3 OH242151 8.125 1.005 2.391 0.0713 -0.1450 0.2901 +43515TIP3 H142152 8.076 0.960 2.460 0.0078 -1.7829 -0.7837 +43515TIP3 H242153 8.063 1.014 2.319 0.4922 0.4853 -0.0081 +43516TIP3 OH242154 2.094 11.257 22.546 -0.0115 -0.5431 -0.0911 +43516TIP3 H142155 2.087 11.341 22.591 -0.7589 -0.3952 -0.4700 +43516TIP3 H242156 2.146 11.202 22.605 0.2107 0.0883 0.3006 +43517TIP3 OH242157 8.843 8.281 1.664 0.2719 0.4684 0.5382 +43517TIP3 H142158 8.866 8.218 1.732 2.8191 0.4629 -0.2146 +43517TIP3 H242159 8.896 8.358 1.684 -0.1084 1.0404 -0.5736 +43518TIP3 OH242160 0.499 8.732 22.101 -0.1900 0.3045 -0.1436 +43518TIP3 H142161 0.532 8.820 22.083 -0.3072 0.2460 -0.6716 +43518TIP3 H242162 0.487 8.693 22.014 -1.3599 0.2164 0.0465 +43519TIP3 OH242163 0.618 5.492 21.380 -0.3980 0.4833 0.3736 +43519TIP3 H142164 0.638 5.427 21.447 0.8528 -0.7315 -1.0785 +43519TIP3 H242165 0.549 5.452 21.327 -0.2121 0.7000 -0.0352 +43520TIP3 OH242166 6.352 4.688 2.285 0.4393 0.2600 -0.1946 +43520TIP3 H142167 6.287 4.720 2.222 -1.6643 -3.7016 -0.3749 +43520TIP3 H242168 6.430 4.671 2.233 -0.9333 -1.9845 -1.6896 +43521TIP3 OH242169 3.975 2.030 22.382 0.0072 0.3219 0.4729 +43521TIP3 H142170 3.909 2.082 22.430 1.1346 2.1114 0.1869 +43521TIP3 H242171 3.931 2.006 22.300 -0.3966 1.2720 0.3943 +43522TIP3 OH242172 7.394 10.121 21.494 0.6948 0.3099 0.0114 +43522TIP3 H142173 7.315 10.105 21.546 0.6447 0.1370 -0.1177 +43522TIP3 H242174 7.450 10.173 21.552 0.0962 1.2687 -0.2407 +43523TIP3 OH242175 5.072 10.988 1.812 -0.2285 -0.2174 0.0340 +43523TIP3 H142176 5.166 11.003 1.803 -0.4838 1.7668 0.1163 +43523TIP3 H242177 5.054 11.003 1.905 -0.6156 -0.7644 0.0552 +43524TIP3 OH242178 8.149 6.806 1.330 0.2964 0.2960 -0.0742 +43524TIP3 H142179 8.225 6.749 1.339 0.4841 0.4615 -0.6173 +43524TIP3 H242180 8.144 6.852 1.413 1.0835 0.6500 -0.2178 +43525TIP3 OH242181 3.008 0.552 1.726 -0.4750 -0.9094 0.6818 +43525TIP3 H142182 3.072 0.486 1.700 0.0956 -0.3723 0.6987 +43525TIP3 H242183 2.982 0.594 1.644 -2.2160 -2.3429 0.4268 +43526TIP3 OH242184 9.820 8.415 20.486 0.0898 -0.0162 -0.5642 +43526TIP3 H142185 9.779 8.329 20.499 -0.0420 0.2937 1.3025 +43526TIP3 H242186 9.765 8.457 20.420 -1.4404 -0.3861 0.4211 +43527TIP3 OH242187 9.996 3.984 3.705 -0.6962 0.7516 0.1402 +43527TIP3 H142188 9.953 4.063 3.673 0.2658 1.1152 -0.3161 +43527TIP3 H242189 10.017 4.004 3.797 -2.3339 0.1933 0.6685 +43528TIP3 OH242190 3.756 1.793 0.401 0.2594 0.2640 0.5230 +43528TIP3 H142191 3.678 1.757 0.359 0.4860 -0.2254 0.5147 +43528TIP3 H242192 3.829 1.760 0.348 0.4529 0.9993 0.3271 +43529TIP3 OH242193 5.237 4.356 22.755 0.1736 -0.0193 -0.4652 +43529TIP3 H142194 5.233 4.269 22.714 0.9552 -1.5409 2.4185 +43529TIP3 H242195 5.145 4.382 22.765 -0.0652 -0.4171 -1.5193 +43530TIP3 OH242196 10.042 4.747 22.866 0.3988 -0.5108 0.1889 +43530TIP3 H142197 10.017 4.726 22.776 -1.6381 0.5564 0.4506 +43530TIP3 H242198 10.044 4.843 22.869 0.0153 -0.5218 1.3846 +43531TIP3 OH242199 9.002 3.608 0.249 0.3194 -0.9279 -0.2493 +43531TIP3 H142200 9.073 3.579 0.306 0.1767 -0.6333 0.0812 +43531TIP3 H242201 8.944 3.532 0.242 0.8941 -1.3145 -0.8865 +43532TIP3 OH242202 2.807 5.879 2.511 0.2049 0.3615 0.3994 +43532TIP3 H142203 2.887 5.921 2.542 0.4897 -0.4655 0.7958 +43532TIP3 H242204 2.791 5.919 2.425 1.0619 0.5096 0.2985 +43533TIP3 OH242205 1.887 9.908 0.608 0.5729 -0.4870 0.2323 +43533TIP3 H142206 1.802 9.897 0.650 -0.1165 1.8611 -0.3752 +43533TIP3 H242207 1.928 9.981 0.655 2.0846 -1.2725 0.2130 +43534TIP3 OH242208 11.279 3.143 20.206 0.1765 -0.0680 -0.2999 +43534TIP3 H142209 11.309 3.194 20.130 -1.1194 -0.4263 -1.0787 +43534TIP3 H242210 11.184 3.138 20.196 -0.0474 0.0391 1.4787 +43535TIP3 OH242211 7.343 1.354 20.457 0.8499 -0.2547 -0.2958 +43535TIP3 H142212 7.267 1.329 20.508 1.8384 1.1445 2.0192 +43535TIP3 H242213 7.395 1.274 20.450 0.4080 -0.6076 0.3743 +43536TIP3 OH242214 1.261 5.304 23.344 -0.1153 0.4593 0.0397 +43536TIP3 H142215 1.167 5.324 23.351 -0.4545 -0.7202 -0.8803 +43536TIP3 H242216 1.266 5.237 23.276 1.1340 -1.4059 1.8898 +43537TIP3 OH242217 4.225 9.104 1.963 0.0297 0.3840 -0.4677 +43537TIP3 H142218 4.235 9.027 1.907 -0.7718 -1.3041 1.5965 +43537TIP3 H242219 4.297 9.099 2.025 -0.7588 0.5554 0.4952 +43538TIP3 OH242220 10.883 9.431 0.141 0.2227 0.3763 -0.4266 +43538TIP3 H142221 10.791 9.441 0.115 -0.0156 0.6478 0.4848 +43538TIP3 H242222 10.901 9.338 0.132 -0.1753 0.3046 -0.4926 +43539TIP3 OH242223 5.545 9.564 4.102 -0.7154 -0.1741 0.4907 +43539TIP3 H142224 5.575 9.624 4.171 1.1682 0.1074 -0.4827 +43539TIP3 H242225 5.613 9.496 4.099 -2.2959 -1.8343 0.8710 +43540TIP3 OH242226 10.515 6.707 23.125 -0.5458 0.3863 0.2507 +43540TIP3 H142227 10.482 6.619 23.145 0.7872 0.2075 1.8691 +43540TIP3 H242228 10.481 6.762 23.195 1.2395 0.4897 1.0886 +43541TIP3 OH242229 9.372 4.112 2.719 -0.7320 0.0383 0.2465 +43541TIP3 H142230 9.321 4.184 2.682 -1.5927 -0.3284 0.6836 +43541TIP3 H242231 9.449 4.154 2.757 -2.5925 1.1866 3.1177 +43542TIP3 OH242232 4.478 10.267 1.015 -0.0157 0.3167 -0.1753 +43542TIP3 H142233 4.446 10.214 0.942 -0.9234 -1.7892 1.6615 +43542TIP3 H242234 4.565 10.231 1.035 0.1209 0.7177 -0.0292 +43543TIP3 OH242235 9.430 3.810 0.532 -0.0435 0.0700 -0.3990 +43543TIP3 H142236 9.416 3.889 0.583 -3.3319 -0.9805 0.5683 +43543TIP3 H242237 9.441 3.841 0.442 -1.7655 1.6357 -0.1257 +43544TIP3 OH242238 8.627 11.409 1.945 -0.1717 -0.1526 -0.3400 +43544TIP3 H142239 8.656 11.386 1.857 0.2846 -3.5972 0.5781 +43544TIP3 H242240 8.531 11.417 1.937 -0.0077 1.1394 -1.3823 +43545TIP3 OH242241 4.264 8.402 0.883 -0.5823 -0.1307 0.1747 +43545TIP3 H142242 4.294 8.430 0.970 -0.6280 0.3045 0.0543 +43545TIP3 H242243 4.232 8.313 0.896 -1.9499 0.4409 0.9263 +43546TIP3 OH242244 6.339 1.847 22.411 0.2101 -0.0674 -0.2057 +43546TIP3 H142245 6.367 1.856 22.503 0.3336 1.6174 -0.3710 +43546TIP3 H242246 6.283 1.923 22.396 -1.4959 -1.4104 -0.9704 +43547TIP3 OH242247 3.224 1.767 20.852 0.4107 -0.5785 0.1703 +43547TIP3 H142248 3.226 1.735 20.942 0.5549 -1.6485 -0.2042 +43547TIP3 H242249 3.145 1.729 20.815 0.0753 0.2811 -0.0107 +43548TIP3 OH242250 0.192 0.282 21.947 0.5262 0.2856 -0.6029 +43548TIP3 H142251 0.209 0.362 21.996 0.3359 0.4426 -0.7899 +43548TIP3 H242252 0.126 0.236 21.998 1.7476 -0.5055 0.3222 +43549TIP3 OH242253 7.997 2.353 21.495 0.5752 0.2467 0.3488 +43549TIP3 H142254 7.901 2.354 21.494 0.5330 2.4776 -1.2908 +43549TIP3 H242255 8.020 2.380 21.584 -0.3890 1.3315 0.2925 +43550TIP3 OH242256 9.664 4.169 23.130 -0.4740 0.1354 0.6147 +43550TIP3 H142257 9.663 4.264 23.116 -0.5034 0.0210 -0.1963 +43550TIP3 H242258 9.757 4.147 23.139 -0.3410 0.0300 -0.7892 +43551TIP3 OH242259 8.897 4.406 4.145 0.2238 0.4344 0.3818 +43551TIP3 H142260 8.972 4.407 4.205 0.9712 -0.2890 -0.5069 +43551TIP3 H242261 8.828 4.361 4.194 -0.1316 2.3117 1.7353 +43552TIP3 OH242262 2.259 8.423 22.132 -0.0063 -0.0559 -0.5579 +43552TIP3 H142263 2.165 8.410 22.142 0.2490 -0.4991 2.2101 +43552TIP3 H242264 2.267 8.502 22.079 -1.9020 -0.6249 -1.7772 +43553TIP3 OH242265 3.587 10.764 3.624 -0.3472 0.3490 -0.3491 +43553TIP3 H142266 3.526 10.833 3.598 -2.3731 -0.9841 0.5970 +43553TIP3 H242267 3.539 10.683 3.609 1.4366 -0.8045 -0.0934 +43554TIP3 OH242268 7.771 0.309 21.258 0.0571 -0.4044 -0.5267 +43554TIP3 H142269 7.733 0.258 21.187 -0.0192 -0.7996 -0.1996 +43554TIP3 H242270 7.836 0.251 21.298 0.3225 -0.0735 -0.4694 +43555TIP3 OH242271 9.273 4.770 19.837 -0.2481 -0.4631 -0.4581 +43555TIP3 H142272 9.322 4.770 19.919 0.5689 0.4265 -0.9209 +43555TIP3 H242273 9.249 4.862 19.824 0.6022 -0.4003 -1.7598 +43556TIP3 OH242274 5.619 2.586 2.418 0.1651 -0.5165 0.1265 +43556TIP3 H142275 5.699 2.553 2.459 -0.3642 -1.5876 0.3499 +43556TIP3 H242276 5.585 2.511 2.369 0.1534 0.4110 -1.3143 +43557TIP3 OH242277 4.055 1.962 23.539 -0.0632 0.2152 -0.1696 +43557TIP3 H142278 4.044 1.962 23.634 -1.3784 -1.5895 -0.2569 +43557TIP3 H242279 4.015 1.879 23.511 -0.1314 0.9280 -2.3425 +43558TIP3 OH242280 10.546 10.150 23.524 -0.2171 0.0189 -0.8333 +43558TIP3 H142281 10.633 10.175 23.494 -0.5734 2.1907 -0.2312 +43558TIP3 H242282 10.503 10.113 23.446 0.8338 0.0250 -1.4310 +43559TIP3 OH242283 6.059 6.412 4.081 0.7835 -0.2081 -0.5487 +43559TIP3 H142284 6.138 6.461 4.059 1.4007 -0.5932 0.6853 +43559TIP3 H242285 6.088 6.349 4.148 -0.8211 0.5944 0.9925 +43560TIP3 OH242286 5.938 2.889 3.694 0.7274 -0.4658 0.7446 +43560TIP3 H142287 5.871 2.830 3.660 0.6114 0.7175 -1.1968 +43560TIP3 H242288 6.006 2.831 3.727 -0.1443 -1.6852 0.4700 +43561TIP3 OH242289 0.807 8.524 2.425 0.0070 -0.1033 -0.3060 +43561TIP3 H142290 0.767 8.465 2.488 0.1345 -0.4443 -0.5451 +43561TIP3 H242291 0.787 8.612 2.459 -0.7450 -0.2726 -0.3068 +43562TIP3 OH242292 6.227 4.252 23.341 0.1023 -0.4133 -0.9039 +43562TIP3 H142293 6.147 4.273 23.388 0.4444 -1.7040 0.3289 +43562TIP3 H242294 6.289 4.226 23.409 0.8920 -1.4833 -1.9832 +43563TIP3 OH242295 8.747 4.794 2.102 -0.1284 0.0378 -0.2213 +43563TIP3 H142296 8.832 4.801 2.146 -0.3880 -1.7324 0.6348 +43563TIP3 H242297 8.683 4.794 2.174 -0.8095 0.5171 -0.8118 +43564TIP3 OH242298 10.119 3.874 22.030 0.2821 -0.1420 0.1113 +43564TIP3 H142299 10.089 3.958 22.062 1.3251 0.3930 -0.2702 +43564TIP3 H242300 10.214 3.874 22.045 0.2327 -1.4640 0.5976 +43565TIP3 OH242301 2.515 10.678 19.958 -0.0203 -0.1362 -0.0557 +43565TIP3 H142302 2.437 10.673 19.902 0.1228 0.1024 -0.2795 +43565TIP3 H242303 2.509 10.764 19.999 -0.2861 -0.4306 0.5385 +43566TIP3 OH242304 10.294 5.168 2.335 0.0596 -0.3665 0.3930 +43566TIP3 H142305 10.261 5.081 2.358 3.5857 -1.8513 0.5383 +43566TIP3 H242306 10.237 5.197 2.264 -3.0547 -1.3882 2.2638 +43567TIP3 OH242307 8.584 11.128 21.430 -0.1714 0.3568 0.0208 +43567TIP3 H142308 8.500 11.162 21.400 0.6213 3.8049 1.3057 +43567TIP3 H242309 8.563 11.081 21.511 -0.7720 2.6454 1.2833 +43568TIP3 OH242310 4.949 6.133 19.680 -0.2968 0.0599 0.0342 +43568TIP3 H142311 4.963 6.173 19.595 1.4057 -0.1193 0.1956 +43568TIP3 H242312 4.872 6.077 19.668 -0.5545 0.6440 -1.1547 +43569TIP3 OH242313 8.770 7.631 0.366 0.3070 -0.6225 0.1386 +43569TIP3 H142314 8.687 7.657 0.407 1.1554 0.9688 0.9257 +43569TIP3 H242315 8.830 7.702 0.386 1.6940 -1.4081 -1.0315 +43570TIP3 OH242316 0.375 5.122 21.767 -0.0288 0.4706 0.1928 +43570TIP3 H142317 0.467 5.099 21.754 -0.0221 0.6188 -0.0392 +43570TIP3 H242318 0.327 5.041 21.752 0.0001 0.5811 -0.5349 +43571TIP3 OH242319 3.237 4.839 20.301 -0.6436 0.2318 0.2480 +43571TIP3 H142320 3.211 4.748 20.288 0.2956 -0.0550 0.2591 +43571TIP3 H242321 3.184 4.869 20.374 -1.5745 -0.0370 -0.2980 +43572TIP3 OH242322 1.375 7.668 19.631 -0.1687 0.2908 0.1713 +43572TIP3 H142323 1.333 7.753 19.646 -0.5019 0.0192 0.8557 +43572TIP3 H242324 1.325 7.607 19.686 1.2350 -0.0118 1.1505 +43573TIP3 OH242325 0.305 7.528 20.573 -0.2021 0.5314 0.1254 +43573TIP3 H142326 0.377 7.476 20.536 0.2461 1.2453 -0.0153 +43573TIP3 H242327 0.232 7.514 20.512 -0.0488 0.1654 0.0204 +43574TIP3 OH242328 3.293 4.372 2.917 -0.1263 -0.1584 0.0229 +43574TIP3 H142329 3.348 4.325 2.855 0.7332 -0.2998 0.8742 +43574TIP3 H242330 3.308 4.328 3.001 0.4678 1.4272 0.7852 +43575TIP3 OH242331 5.751 8.255 2.420 -0.2689 0.2263 0.6523 +43575TIP3 H142332 5.693 8.188 2.456 -0.1723 0.3648 1.0719 +43575TIP3 H242333 5.801 8.287 2.495 1.6142 -1.1018 0.0392 +43576TIP3 OH242334 9.348 9.387 3.252 -0.2434 -0.0598 0.4831 +43576TIP3 H142335 9.372 9.392 3.160 -1.9941 2.1491 0.0675 +43576TIP3 H242336 9.416 9.331 3.291 1.1590 -0.1767 -1.8993 +43577TIP3 OH242337 0.575 7.482 4.033 -0.2336 0.3341 -0.2158 +43577TIP3 H142338 0.516 7.429 3.978 -0.0292 1.1959 -1.3037 +43577TIP3 H242339 0.531 7.486 4.118 -1.3463 0.2729 -0.7661 +43578TIP3 OH242340 2.902 1.037 1.092 0.4215 -0.0745 0.0368 +43578TIP3 H142341 2.976 1.096 1.107 0.9384 -0.8289 0.5481 +43578TIP3 H242342 2.909 1.012 1.000 1.9321 -1.5747 0.4931 +43579TIP3 OH242343 8.650 0.090 0.472 0.1120 -0.1486 0.1604 +43579TIP3 H142344 8.587 0.124 0.409 1.7047 1.6779 -0.5500 +43579TIP3 H242345 8.688 0.014 0.429 -3.2800 -2.9488 1.6407 +43580TIP3 OH242346 0.782 4.751 20.805 -0.6512 0.4186 0.9293 +43580TIP3 H142347 0.790 4.758 20.710 0.2309 0.1245 0.9672 +43580TIP3 H242348 0.693 4.719 20.820 -0.3992 -0.7303 0.1338 +43581TIP3 OH242349 3.000 4.246 20.400 -0.1272 0.1644 0.2489 +43581TIP3 H142350 3.019 4.165 20.448 0.4694 0.4964 0.5891 +43581TIP3 H242351 3.057 4.243 20.324 0.5388 0.6657 0.7171 +43582TIP3 OH242352 6.367 7.082 4.286 -0.2908 0.3017 -0.4033 +43582TIP3 H142353 6.326 7.040 4.362 -0.3240 -1.9734 -1.6031 +43582TIP3 H242354 6.460 7.082 4.306 -0.4859 2.3412 0.8198 +43583TIP3 OH242355 10.367 7.361 22.448 0.1674 -0.6319 -0.2565 +43583TIP3 H142356 10.404 7.446 22.427 0.7135 -0.5008 1.0963 +43583TIP3 H242357 10.275 7.367 22.422 -0.1315 0.8409 0.9807 +43584TIP3 OH242358 5.829 7.382 21.554 -0.4536 -0.2431 -0.3748 +43584TIP3 H142359 5.824 7.436 21.633 3.2463 -0.1518 -0.0069 +43584TIP3 H242360 5.742 7.342 21.547 -0.7037 -1.2198 4.4796 +43585TIP3 OH242361 0.088 -0.011 21.781 0.4987 -0.2077 -0.4478 +43585TIP3 H142362 0.057 0.062 21.727 0.3803 0.7239 0.8295 +43585TIP3 H242363 0.013 -0.035 21.835 0.6331 -1.0895 -0.6279 +43586TIP3 OH242364 9.854 6.366 1.046 -0.8234 -0.0288 -0.7296 +43586TIP3 H142365 9.807 6.382 0.964 0.9983 1.8336 -1.4732 +43586TIP3 H242366 9.916 6.296 1.026 0.5407 1.3189 -1.3798 +43587TIP3 OH242367 1.600 1.869 3.943 -0.0659 -0.6909 -0.0970 +43587TIP3 H142368 1.642 1.835 3.863 -0.6581 1.7300 -1.5280 +43587TIP3 H242369 1.662 1.934 3.976 -0.7265 -0.2679 0.3103 +43588TIP3 OH242370 8.258 3.243 20.656 0.1232 0.3822 0.0987 +43588TIP3 H142371 8.213 3.164 20.684 1.1658 -0.0267 0.6739 +43588TIP3 H242372 8.338 3.245 20.708 1.1329 0.6864 -1.3805 +43589TIP3 OH242373 5.325 7.702 21.516 0.2012 0.4030 -0.0903 +43589TIP3 H142374 5.272 7.726 21.440 0.6940 -0.8193 -0.8468 +43589TIP3 H242375 5.414 7.697 21.482 0.4638 0.0655 0.6265 +43590TIP3 OH242376 4.113 7.746 1.495 -0.0499 0.6589 -0.2379 +43590TIP3 H142377 4.057 7.741 1.417 -0.7102 1.1147 0.1898 +43590TIP3 H242378 4.098 7.835 1.529 -1.8435 -0.3667 1.8986 +43591TIP3 OH242379 8.715 5.632 21.175 0.1044 0.7170 0.1338 +43591TIP3 H142380 8.773 5.563 21.143 1.4748 1.3716 1.0887 +43591TIP3 H242381 8.664 5.659 21.099 1.8712 0.8974 -1.0345 +43592TIP3 OH242382 7.306 7.872 3.257 -0.2677 -0.0575 -0.3660 +43592TIP3 H142383 7.324 7.862 3.163 0.4593 -0.9708 -0.1409 +43592TIP3 H242384 7.367 7.812 3.299 0.5168 1.4751 0.7842 +43593TIP3 OH242385 1.781 7.275 2.133 0.1498 0.3895 0.0242 +43593TIP3 H142386 1.775 7.180 2.123 0.7951 0.3953 -0.5432 +43593TIP3 H242387 1.750 7.310 2.049 0.8553 0.6353 -0.1432 +43594TIP3 OH242388 10.406 10.121 0.357 0.3218 -0.2044 -0.7152 +43594TIP3 H142389 10.371 10.038 0.325 1.2458 -0.1483 -1.9192 +43594TIP3 H242390 10.454 10.098 0.436 3.0924 -1.3618 -2.5997 +43595TIP3 OH242391 6.855 2.377 22.362 -0.6135 -0.4487 0.2549 +43595TIP3 H142392 6.810 2.296 22.340 1.0048 -0.9947 -1.1957 +43595TIP3 H242393 6.943 2.367 22.327 -0.4202 2.0285 -0.1765 +43596TIP3 OH242394 11.230 11.301 23.401 -0.4041 -0.2335 -0.5310 +43596TIP3 H142395 11.271 11.258 23.477 -1.0987 -0.5456 -0.3221 +43596TIP3 H242396 11.136 11.297 23.420 -0.5249 0.5402 -0.9655 +43597TIP3 OH242397 3.519 10.626 3.289 -0.0551 0.0523 -0.4899 +43597TIP3 H142398 3.499 10.718 3.274 -0.2908 0.3579 1.4353 +43597TIP3 H242399 3.604 10.613 3.249 0.2580 1.2727 -0.2532 +43598TIP3 OH242400 6.128 0.079 3.919 -0.1202 -0.3127 -0.7139 +43598TIP3 H142401 6.039 0.054 3.897 -0.7971 0.6113 0.7970 +43598TIP3 H242402 6.127 0.175 3.918 -0.6011 -0.0196 4.1379 +43599TIP3 OH242403 9.054 5.736 22.065 -0.0537 -0.6744 0.0621 +43599TIP3 H142404 8.970 5.695 22.085 0.2812 -1.1604 0.5036 +43599TIP3 H242405 9.060 5.811 22.124 -0.2943 -0.4899 -0.1524 +43600TIP3 OH242406 5.884 7.111 20.974 -0.3701 -0.0370 0.1121 +43600TIP3 H142407 5.935 7.192 20.976 1.1884 -0.9092 -1.7518 +43600TIP3 H242408 5.818 7.126 20.906 0.8418 -0.8050 -1.2761 +43601TIP3 OH242409 9.650 4.979 21.849 -0.4137 -0.1252 -0.1144 +43601TIP3 H142410 9.595 4.940 21.781 0.7208 -0.4973 -0.8471 +43601TIP3 H242411 9.621 5.071 21.854 -1.1843 -0.3459 -0.3743 +43602TIP3 OH242412 5.267 1.814 16.932 0.0668 -0.2191 0.9684 +43602TIP3 H142413 5.316 1.732 16.920 0.7292 0.3239 -0.3182 +43602TIP3 H242414 5.310 1.857 17.006 0.9320 -0.2042 0.4773 +43603TIP3 OH242415 8.602 4.151 22.467 -0.4332 -0.6688 -0.3909 +43603TIP3 H142416 8.594 4.109 22.382 -2.2226 -0.7514 -0.2134 +43603TIP3 H242417 8.513 4.155 22.502 -0.1337 1.7075 0.3460 +43604TIP3 OH242418 0.792 5.135 21.398 -0.0655 -0.0583 0.1529 +43604TIP3 H142419 0.725 5.068 21.411 -0.0005 -0.1687 -0.0608 +43604TIP3 H242420 0.863 5.109 21.457 -0.8245 0.9289 1.5549 +43605TIP3 OH242421 8.145 10.589 22.300 0.2177 -0.1284 0.3052 +43605TIP3 H142422 8.222 10.555 22.346 2.3402 0.7339 -2.3197 +43605TIP3 H242423 8.174 10.673 22.265 -1.3705 -0.5116 -2.1521 +43606TIP3 OH242424 10.341 5.653 21.435 -0.1119 0.1336 1.0360 +43606TIP3 H142425 10.413 5.604 21.396 0.1320 0.5053 1.0134 +43606TIP3 H242426 10.304 5.703 21.362 0.1378 0.5803 1.2121 +43607TIP3 OH242427 6.697 6.404 19.400 -0.4672 -0.1890 0.0619 +43607TIP3 H142428 6.632 6.441 19.341 0.3524 -0.7633 -1.2508 +43607TIP3 H242429 6.648 6.344 19.455 -1.1963 0.0632 -0.2970 +43608TIP3 OH242430 3.446 10.131 3.761 0.2784 -0.2711 0.9071 +43608TIP3 H142431 3.439 10.225 3.776 -0.2133 0.3292 -2.4038 +43608TIP3 H242432 3.371 10.093 3.807 0.3963 0.9380 2.1375 +43609TIP3 OH242433 7.837 6.275 1.408 0.4888 -0.0901 -0.2291 +43609TIP3 H142434 7.926 6.247 1.428 -0.1659 -1.1230 1.4160 +43609TIP3 H242435 7.809 6.323 1.486 -0.8501 -0.9171 -0.1771 +43610TIP3 OH242436 8.761 10.055 20.863 0.4245 0.3515 0.2752 +43610TIP3 H142437 8.699 10.127 20.855 0.1669 0.1609 0.5372 +43610TIP3 H242438 8.775 10.026 20.773 1.7843 1.7700 -0.0095 +43611TIP3 OH242439 6.750 3.896 2.695 -0.1717 -0.2356 0.4359 +43611TIP3 H142440 6.736 3.802 2.707 -1.8445 -0.1023 -0.1329 +43611TIP3 H242441 6.778 3.905 2.604 -0.3730 -0.1679 0.3788 +43612TIP3 OH242442 7.436 5.226 23.461 0.1696 0.5398 0.4788 +43612TIP3 H142443 7.398 5.168 23.526 2.2090 0.2099 1.4505 +43612TIP3 H242444 7.391 5.204 23.380 0.3085 -1.8455 0.9824 +43613TIP3 OH242445 2.788 3.028 21.388 -0.1944 0.1879 0.3483 +43613TIP3 H142446 2.832 2.948 21.360 -1.0469 0.0129 -0.5320 +43613TIP3 H242447 2.705 2.998 21.426 -0.4995 0.6524 0.0509 +43614TIP3 OH242448 2.201 11.177 3.289 -0.1554 -0.0072 0.4189 +43614TIP3 H142449 2.120 11.197 3.243 0.2525 -0.4593 -0.5241 +43614TIP3 H242450 2.180 11.188 3.382 -0.4273 3.0768 0.0920 +43615TIP3 OH242451 11.054 9.538 0.351 -0.7306 -0.1163 0.1550 +43615TIP3 H142452 11.123 9.472 0.355 1.3743 1.9414 -0.2712 +43615TIP3 H242453 10.985 9.497 0.298 0.3477 -2.0263 0.1152 +43616TIP3 OH242454 4.947 3.619 22.372 0.3225 0.4480 -1.1849 +43616TIP3 H142455 4.884 3.690 22.386 -0.2359 -0.1029 -0.8558 +43616TIP3 H242456 4.953 3.576 22.457 1.4926 0.7611 -1.0880 +43617TIP3 OH242457 1.889 7.533 20.899 -0.2506 -0.2367 0.2211 +43617TIP3 H142458 1.974 7.502 20.929 0.8339 -0.1280 -2.5121 +43617TIP3 H242459 1.871 7.484 20.819 -1.8320 1.1245 -0.3299 +43618TIP3 OH242460 6.421 2.186 20.806 -0.2230 -0.8272 0.3746 +43618TIP3 H142461 6.509 2.178 20.841 0.0785 -1.6773 -0.5144 +43618TIP3 H242462 6.426 2.256 20.741 -0.2600 -0.7051 0.5046 +43619TIP3 OH242463 6.469 11.569 2.302 0.1921 0.9056 0.2670 +43619TIP3 H142464 6.390 11.552 2.251 0.1833 -0.3351 0.6791 +43619TIP3 H242465 6.522 11.626 2.245 0.6436 -1.2566 -1.6259 +43620TIP3 OH242466 3.741 7.732 2.139 0.2690 0.1675 -0.4319 +43620TIP3 H142467 3.685 7.809 2.150 -0.8369 -0.7500 0.7053 +43620TIP3 H242468 3.829 7.764 2.157 -0.1553 1.2124 -0.1230 +43621TIP3 OH242469 10.499 5.926 22.490 0.3860 -0.4598 -0.1314 +43621TIP3 H142470 10.591 5.949 22.478 -0.0486 1.9175 0.5953 +43621TIP3 H242471 10.472 5.974 22.568 -0.9019 -3.0071 1.1141 +43622TIP3 OH242472 9.180 8.114 2.854 0.2531 -0.2032 -0.3245 +43622TIP3 H142473 9.253 8.053 2.860 1.1861 0.9454 0.3499 +43622TIP3 H242474 9.105 8.066 2.890 -0.0556 -2.3796 -3.4750 +43623TIP3 OH242475 8.714 11.315 1.245 0.0396 0.2037 -0.4607 +43623TIP3 H142476 8.745 11.348 1.160 0.4429 -0.1756 -0.4676 +43623TIP3 H242477 8.790 11.270 1.282 -0.5789 -0.9902 -0.5903 +43624TIP3 OH242478 5.608 5.760 21.411 -0.4559 -0.5104 0.3624 +43624TIP3 H142479 5.621 5.743 21.505 2.4913 -0.9059 -0.0201 +43624TIP3 H242480 5.637 5.850 21.398 -2.8289 0.2776 0.0939 +43625TIP3 OH242481 10.931 5.950 22.019 -0.0036 -0.2866 0.3975 +43625TIP3 H142482 10.988 5.950 21.942 -1.9308 1.7471 -1.2070 +43625TIP3 H242483 10.854 5.900 21.991 -1.1148 1.2266 0.6041 +43626TIP3 OH242484 1.618 2.914 20.353 -0.1898 -0.3452 -0.1562 +43626TIP3 H142485 1.639 2.957 20.270 1.4853 -0.2992 0.2561 +43626TIP3 H242486 1.528 2.941 20.372 0.1302 1.3688 -0.8984 +43627TIP3 OH242487 1.492 9.273 1.826 -0.3687 -0.1367 -0.2934 +43627TIP3 H142488 1.498 9.178 1.824 -2.3938 -0.3017 -1.1698 +43627TIP3 H242489 1.432 9.291 1.898 0.2131 0.5123 0.0411 +43628TIP3 OH242490 4.209 7.504 22.998 -0.1513 -0.7589 -0.1833 +43628TIP3 H142491 4.196 7.458 22.915 -1.1468 0.1312 -0.5404 +43628TIP3 H242492 4.275 7.571 22.978 0.5075 -1.3213 0.0653 +43629TIP3 OH242493 2.771 11.434 21.918 -0.2250 0.2457 -0.0813 +43629TIP3 H142494 2.700 11.494 21.894 -0.9726 -0.8345 -0.6114 +43629TIP3 H242495 2.842 11.457 21.858 0.4494 2.2854 1.3562 +43630TIP3 OH242496 2.793 9.225 20.062 0.1342 0.5272 -0.4294 +43630TIP3 H142497 2.754 9.305 20.028 -0.6243 -0.8003 -2.9662 +43630TIP3 H242498 2.721 9.180 20.105 0.2487 0.6286 -0.1301 +43631TIP3 OH242499 9.193 2.138 23.165 0.1782 0.1441 1.0033 +43631TIP3 H142500 9.132 2.211 23.175 0.2853 0.3064 0.5133 +43631TIP3 H242501 9.153 2.065 23.212 -0.1483 0.3920 1.1063 +43632TIP3 OH242502 8.532 11.081 22.414 0.0212 -0.3673 0.4503 +43632TIP3 H142503 8.560 11.117 22.330 -0.7122 -0.2800 0.2369 +43632TIP3 H242504 8.443 11.049 22.398 0.0376 -0.7550 1.0778 +43633TIP3 OH242505 8.754 0.682 3.917 -0.1766 -0.6369 0.3882 +43633TIP3 H142506 8.705 0.625 3.976 -1.9184 -0.4877 -0.8299 +43633TIP3 H242507 8.799 0.623 3.857 -0.1280 -0.7563 0.5433 +43634TIP3 OH242508 1.346 8.843 23.451 -0.4150 -0.3519 -0.2447 +43634TIP3 H142509 1.321 8.830 23.542 -0.2108 1.2667 0.0845 +43634TIP3 H242510 1.264 8.837 23.401 -0.4759 -1.5796 -0.0082 +43635TIP3 OH242511 9.714 4.953 18.997 -0.6498 -0.0995 -0.4701 +43635TIP3 H142512 9.619 4.945 19.007 -0.7261 1.6378 0.4532 +43635TIP3 H242513 9.725 5.007 18.919 -0.4700 0.9041 0.2389 +43636TIP3 OH242514 5.827 1.593 0.879 -0.4664 0.2899 -0.0089 +43636TIP3 H142515 5.897 1.646 0.917 1.2805 -1.8147 -0.0687 +43636TIP3 H242516 5.774 1.565 0.954 -0.8528 1.3252 0.1143 +43637TIP3 OH242517 9.173 9.328 21.634 0.1608 0.1627 0.0860 +43637TIP3 H142518 9.188 9.253 21.692 0.4972 0.0155 -0.1860 +43637TIP3 H242519 9.244 9.389 21.656 0.5789 -0.0973 -0.4922 +43638TIP3 OH242520 1.243 5.064 3.065 -0.1388 0.2059 0.2191 +43638TIP3 H142521 1.211 5.071 3.154 0.8525 0.4056 0.5687 +43638TIP3 H242522 1.297 4.985 3.064 1.3059 1.1581 0.2765 +43639TIP3 OH242523 6.778 4.977 20.508 -0.2024 0.5392 0.0338 +43639TIP3 H142524 6.853 4.959 20.564 -0.6949 0.1059 0.5660 +43639TIP3 H242525 6.726 4.896 20.511 -1.0910 1.1087 0.2996 +43640TIP3 OH242526 6.145 5.286 22.392 -0.0955 -0.7081 0.0900 +43640TIP3 H142527 6.239 5.270 22.394 -0.0692 -0.4891 1.7886 +43640TIP3 H242528 6.137 5.381 22.395 -0.3724 -0.7194 -0.2101 +43641TIP3 OH242529 5.001 11.119 23.463 0.7181 0.6780 -0.4246 +43641TIP3 H142530 5.006 11.076 23.378 -0.5403 -0.1414 -0.1151 +43641TIP3 H242531 4.944 11.195 23.449 0.2990 0.3974 -0.2713 +43642TIP3 OH242532 9.259 3.451 3.571 0.1519 -0.3216 -0.0120 +43642TIP3 H142533 9.268 3.386 3.640 -1.1029 0.8895 1.3780 +43642TIP3 H242534 9.323 3.519 3.593 0.2259 -0.2526 -0.4310 +43643TIP3 OH242535 2.405 8.416 19.761 0.4065 -0.6626 -0.6891 +43643TIP3 H142536 2.461 8.343 19.737 -0.0305 -1.9429 1.8552 +43643TIP3 H242537 2.325 8.403 19.709 -0.2657 -2.9161 0.7907 +43644TIP3 OH242538 8.126 6.295 1.028 0.2839 -0.4623 -0.2889 +43644TIP3 H142539 8.108 6.232 1.098 -0.2685 -0.0424 -0.0423 +43644TIP3 H242540 8.040 6.317 0.993 0.6442 -1.8905 -2.2222 +43645TIP3 OH242541 9.304 10.109 23.249 0.6288 -0.1222 -0.0654 +43645TIP3 H142542 9.331 10.029 23.205 -0.2677 -1.9362 2.4310 +43645TIP3 H242543 9.377 10.131 23.306 0.3673 0.0752 0.1952 +43646TIP3 OH242544 2.431 3.107 4.078 0.6533 0.5370 -0.1973 +43646TIP3 H142545 2.526 3.122 4.076 0.5724 1.8111 2.0587 +43646TIP3 H242546 2.417 3.052 4.155 -0.4256 0.1963 -0.6163 +43647TIP3 OH242547 11.255 2.305 21.404 0.2153 0.4182 0.1854 +43647TIP3 H142548 11.224 2.242 21.470 -1.7628 1.4322 0.3161 +43647TIP3 H242549 11.346 2.282 21.390 0.5806 -0.1712 2.9133 +43648TIP3 OH242550 9.012 6.280 2.674 -0.1418 0.0850 0.0050 +43648TIP3 H142551 8.935 6.299 2.727 -1.4458 0.8791 -2.0311 +43648TIP3 H242552 9.012 6.185 2.664 -0.3295 0.0054 0.7339 +43649TIP3 OH242553 2.713 9.975 22.511 -0.4019 0.2448 -0.2875 +43649TIP3 H142554 2.782 10.032 22.545 1.0769 -0.8637 -1.2773 +43649TIP3 H242555 2.639 10.033 22.496 -0.4735 1.1078 2.8202 +43650TIP3 OH242556 2.951 4.369 0.868 -0.2590 0.1473 0.2452 +43650TIP3 H142557 2.967 4.419 0.788 1.6026 1.6468 1.4774 +43650TIP3 H242558 2.957 4.277 0.840 -1.0390 0.6021 -1.5635 +43651TIP3 OH242559 5.838 11.379 2.991 -0.2254 -0.2738 -0.3310 +43651TIP3 H142560 5.827 11.347 3.081 0.0069 2.7859 0.8825 +43651TIP3 H242561 5.755 11.358 2.948 -0.3152 -1.8319 0.5240 +43652TIP3 OH242562 6.023 8.358 2.257 0.3489 -0.3538 -0.5458 +43652TIP3 H142563 5.929 8.363 2.274 0.5115 0.9069 0.1571 +43652TIP3 H242564 6.062 8.419 2.320 1.4574 0.7759 -2.2356 +43653TIP3 OH242565 0.737 5.993 0.369 -0.1255 0.9487 -0.1888 +43653TIP3 H142566 0.658 6.047 0.382 -0.8052 -0.1810 0.5278 +43653TIP3 H242567 0.757 6.003 0.276 -1.5274 0.7310 -0.5404 +43654TIP3 OH242568 6.683 1.407 1.793 0.3771 -0.2492 0.1541 +43654TIP3 H142569 6.662 1.390 1.885 -0.9826 -0.8344 -0.2289 +43654TIP3 H242570 6.746 1.478 1.795 -0.4174 0.4593 1.5180 +43655TIP3 OH242571 5.782 1.794 2.875 -0.2467 0.6894 -0.1790 +43655TIP3 H142572 5.822 1.791 2.788 -0.7073 0.9665 -0.4059 +43655TIP3 H242573 5.721 1.720 2.876 0.1447 0.3681 0.1037 +43656TIP3 OH242574 9.152 7.908 3.542 0.0489 0.2430 0.2113 +43656TIP3 H142575 9.082 7.850 3.512 0.8811 -1.0502 0.6621 +43656TIP3 H242576 9.114 7.957 3.614 -0.4564 -0.2936 0.3195 +43657TIP3 OH242577 6.305 2.631 22.830 -0.3372 -0.5883 -0.3216 +43657TIP3 H142578 6.288 2.725 22.836 0.0548 -0.4880 -0.7352 +43657TIP3 H242579 6.398 2.625 22.808 -0.2736 -1.0815 0.0637 +43658TIP3 OH242580 5.225 8.920 22.715 0.7395 0.3097 0.2029 +43658TIP3 H142581 5.219 9.010 22.746 -2.2228 -0.4282 2.1021 +43658TIP3 H242582 5.286 8.925 22.641 2.7562 3.3658 1.8276 +43659TIP3 OH242583 4.316 8.298 5.592 -0.0360 -0.1278 -0.1718 +43659TIP3 H142584 4.411 8.304 5.589 0.0003 0.1739 1.2693 +43659TIP3 H242585 4.286 8.388 5.601 -0.5299 -0.1146 -1.6551 +43660TIP3 OH242586 10.379 7.263 0.274 -0.0372 0.2138 0.0310 +43660TIP3 H142587 10.463 7.236 0.310 0.5074 2.6349 0.7413 +43660TIP3 H242588 10.400 7.308 0.192 -0.5175 1.4897 0.5737 +43661TIP3 OH242589 5.107 10.316 3.068 0.7884 -0.6288 0.5025 +43661TIP3 H142590 5.170 10.259 3.113 1.1148 -0.8017 -0.1635 +43661TIP3 H242591 5.156 10.397 3.050 0.6064 -0.4919 0.6163 +43662TIP3 OH242592 11.235 8.716 23.535 0.5598 0.1239 0.5324 +43662TIP3 H142593 11.174 8.651 23.502 -1.4419 1.2621 1.7646 +43662TIP3 H242594 11.246 8.695 23.628 0.0347 1.3670 0.9055 +43663TIP3 OH242595 0.491 9.313 2.047 0.0353 0.0573 0.0339 +43663TIP3 H142596 0.429 9.322 2.120 -1.3983 -0.1892 -1.0986 +43663TIP3 H242597 0.503 9.219 2.038 -1.3189 -0.0351 -1.2218 +43664TIP3 OH242598 8.949 10.736 22.403 0.5998 -0.3236 -0.2838 +43664TIP3 H142599 8.983 10.821 22.429 1.5795 -0.5955 -0.6374 +43664TIP3 H242600 8.999 10.673 22.456 -0.8292 -0.6609 0.7533 +43665TIP3 OH242601 10.506 5.841 3.082 0.5377 0.3405 -0.0745 +43665TIP3 H142602 10.576 5.824 3.019 -2.0698 -1.7029 -2.7500 +43665TIP3 H242603 10.455 5.912 3.042 -1.2811 -1.1343 -0.5620 +43666TIP3 OH242604 7.882 5.354 20.854 0.0922 0.2344 0.6284 +43666TIP3 H142605 7.824 5.362 20.930 0.1826 0.3836 0.6816 +43666TIP3 H242606 7.970 5.358 20.890 0.1360 0.8570 0.4629 +43667TIP3 OH242607 4.191 3.355 20.455 0.0304 -0.4310 0.5936 +43667TIP3 H142608 4.265 3.299 20.432 -0.6139 -1.1572 0.2669 +43667TIP3 H242609 4.221 3.444 20.435 1.1215 -0.6322 1.2792 +43668TIP3 OH242610 10.541 9.385 1.706 -0.3063 0.2959 0.8446 +43668TIP3 H142611 10.454 9.425 1.707 -0.4457 0.2362 -1.9400 +43668TIP3 H242612 10.525 9.291 1.698 -0.0280 0.3498 -0.5734 +43669TIP3 OH242613 11.022 6.497 22.351 0.3620 0.1655 0.4953 +43669TIP3 H142614 10.989 6.587 22.356 1.1347 0.5636 -1.0424 +43669TIP3 H242615 11.084 6.491 22.424 1.1705 1.2793 -0.0539 +43670TIP3 OH242616 1.025 6.051 22.281 -0.8077 -0.2341 0.3382 +43670TIP3 H142617 1.030 5.977 22.342 -1.6036 -1.5765 -1.1813 +43670TIP3 H242618 0.932 6.070 22.274 -0.7915 -0.6207 -1.0680 +43671TIP3 OH242619 7.114 2.073 19.965 -0.1417 0.0582 -0.1778 +43671TIP3 H142620 7.089 2.144 20.025 1.7885 0.9377 -0.3311 +43671TIP3 H242621 7.153 2.118 19.890 0.1953 -1.1467 -0.7484 +43672TIP3 OH242622 10.541 2.732 21.754 -0.3456 0.1458 0.2658 +43672TIP3 H142623 10.500 2.696 21.833 -2.6421 -1.4523 -1.4973 +43672TIP3 H242624 10.629 2.695 21.754 0.0148 0.8378 2.4222 +43673TIP3 OH242625 9.749 2.167 20.675 -0.5028 -0.1280 -0.2949 +43673TIP3 H142626 9.768 2.104 20.605 1.4296 0.5808 -0.4822 +43673TIP3 H242627 9.674 2.217 20.642 0.0139 -0.1803 -1.6492 +43674TIP3 OH242628 6.197 1.075 22.515 0.0992 -0.2538 0.5465 +43674TIP3 H142629 6.211 0.980 22.519 2.6316 0.0537 0.5219 +43674TIP3 H242630 6.258 1.111 22.579 1.7049 1.5416 -1.8445 +43675TIP3 OH242631 1.494 8.431 3.940 -0.1592 -0.5235 0.0858 +43675TIP3 H142632 1.534 8.510 3.902 -0.6965 -0.8714 -1.2752 +43675TIP3 H242633 1.539 8.419 4.023 1.8773 -0.3383 -0.9215 +43676TIP3 OH242634 10.272 7.918 23.325 0.4101 0.6102 0.1231 +43676TIP3 H142635 10.245 7.947 23.412 0.1221 0.0698 0.2194 +43676TIP3 H242636 10.314 7.833 23.340 -0.9243 -0.1845 -0.4049 +43677TIP3 OH242637 0.794 4.243 22.165 0.0405 -0.3685 -0.1064 +43677TIP3 H142638 0.707 4.273 22.138 -1.1052 -1.3024 2.2383 +43677TIP3 H242639 0.817 4.300 22.238 -0.3025 -2.3796 1.6634 +43678TIP3 OH242640 4.708 9.212 22.130 0.8617 -0.1853 -0.1115 +43678TIP3 H142641 4.635 9.271 22.146 0.1365 -1.5136 1.9445 +43678TIP3 H242642 4.718 9.210 22.035 -0.5639 1.4357 -0.3395 +43679TIP3 OH242643 8.646 9.232 23.518 0.5717 -0.2116 -0.2007 +43679TIP3 H142644 8.675 9.323 23.510 0.9797 -0.2030 1.2216 +43679TIP3 H242645 8.617 9.209 23.430 3.8677 0.1173 -1.5046 +43680TIP3 OH242646 1.382 2.732 1.747 -0.0748 -0.5475 -0.0333 +43680TIP3 H142647 1.382 2.701 1.657 1.3409 2.8638 -1.3825 +43680TIP3 H242648 1.326 2.810 1.746 0.3515 -0.1480 1.9115 +43681TIP3 OH242649 3.663 11.002 0.046 -0.2285 0.6791 -0.4213 +43681TIP3 H142650 3.718 11.050 -0.015 -1.1405 -0.9101 -2.6197 +43681TIP3 H242651 3.655 11.060 0.122 -0.1384 3.3827 -2.3269 +43682TIP3 OH242652 5.683 9.352 3.624 -0.2602 0.3776 0.1754 +43682TIP3 H142653 5.637 9.295 3.563 -0.1997 -0.0617 0.5350 +43682TIP3 H242654 5.615 9.384 3.683 -0.0361 -0.7055 1.0454 +43683TIP3 OH242655 3.495 4.091 0.910 0.0747 -0.0950 0.0013 +43683TIP3 H142656 3.528 4.007 0.942 -1.6580 -1.5686 -1.7364 +43683TIP3 H242657 3.475 4.074 0.818 -5.7041 0.3123 0.7830 +43684TIP3 OH242658 6.989 2.148 2.013 -0.8164 0.0459 -0.3295 +43684TIP3 H142659 7.080 2.135 2.040 -0.8279 1.0943 0.2817 +43684TIP3 H242660 6.940 2.141 2.095 -1.2914 -0.5942 -0.6719 +43685TIP3 OH242661 5.411 1.305 22.065 0.1958 -0.0638 -0.0278 +43685TIP3 H142662 5.482 1.266 22.015 0.9623 0.0836 0.9172 +43685TIP3 H242663 5.331 1.267 22.027 0.7779 -0.2802 -1.0497 +43686TIP3 OH242664 6.169 5.505 21.373 0.3615 0.0575 0.2677 +43686TIP3 H142665 6.190 5.559 21.449 -0.2435 1.6636 -0.6368 +43686TIP3 H242666 6.250 5.460 21.351 1.1668 1.3365 0.5170 +43687TIP3 OH242667 5.984 1.963 2.586 -0.2962 0.4313 -0.2190 +43687TIP3 H142668 6.039 1.958 2.664 0.5508 1.4038 -0.7257 +43687TIP3 H242669 5.913 2.023 2.611 -0.7170 -0.2171 0.1829 +43688TIP3 OH242670 7.562 1.114 3.951 0.0889 0.2855 0.5050 +43688TIP3 H142671 7.602 1.199 3.967 0.3859 0.2582 -0.0708 +43688TIP3 H242672 7.515 1.125 3.868 -0.2624 0.0262 0.6698 +43689TIP3 OH242673 5.431 5.067 21.894 0.5765 -0.0946 0.6151 +43689TIP3 H142674 5.434 5.042 21.986 -1.9740 -1.1363 0.5069 +43689TIP3 H242675 5.422 5.162 21.894 2.9828 0.1886 1.3001 +43690TIP3 OH242676 6.564 1.353 3.793 0.3511 -0.3689 -0.0338 +43690TIP3 H142677 6.595 1.436 3.829 0.7160 -0.0023 -1.1342 +43690TIP3 H242678 6.469 1.360 3.792 0.3707 -0.0883 0.1547 +43691TIP3 OH242679 0.295 4.089 4.016 -0.3525 0.3400 -0.6739 +43691TIP3 H142680 0.239 4.165 4.031 0.2179 0.4750 0.8633 +43691TIP3 H242681 0.383 4.124 4.011 0.0333 -0.2859 1.0774 +43692TIP3 OH242682 10.063 10.672 3.302 0.1153 0.3072 0.4008 +43692TIP3 H142683 10.149 10.686 3.342 0.4061 -1.9491 0.6851 +43692TIP3 H242684 10.078 10.606 3.235 -1.4753 -0.4705 0.7650 +43693TIP3 OH242685 9.609 7.046 3.580 0.1497 0.0337 0.6449 +43693TIP3 H142686 9.671 7.107 3.538 -0.0766 0.4400 0.9021 +43693TIP3 H242687 9.653 7.020 3.660 0.6060 -0.7837 0.1440 +43694TIP3 OH242688 7.200 3.672 0.824 -0.6741 0.1108 -0.4349 +43694TIP3 H142689 7.207 3.577 0.820 0.5864 0.0324 1.9643 +43694TIP3 H242690 7.202 3.700 0.733 0.0963 -2.0908 -1.1582 +43695TIP3 OH242691 0.961 2.991 21.919 -0.2502 0.1746 0.2334 +43695TIP3 H142692 0.984 3.084 21.919 -1.2833 0.4409 0.4124 +43695TIP3 H242693 0.865 2.990 21.924 -0.2672 -0.8969 -0.0974 +43696TIP3 OH242694 8.297 5.885 2.633 0.0218 -0.1127 -0.5276 +43696TIP3 H142695 8.269 5.954 2.693 1.5448 -1.3591 1.7600 +43696TIP3 H242696 8.233 5.815 2.647 -0.0654 -0.1269 -0.9698 +43697TIP3 OH242697 10.379 6.063 23.505 0.5103 0.2311 -0.0286 +43697TIP3 H142698 10.346 6.081 23.593 1.2676 -1.0084 0.5373 +43697TIP3 H242699 10.336 5.981 23.480 0.3655 0.5304 -0.7844 +43698TIP3 OH242700 11.532 4.142 21.423 0.3445 0.1472 0.1245 +43698TIP3 H142701 11.532 4.130 21.328 0.0701 -0.4427 0.1959 +43698TIP3 H242702 11.477 4.219 21.438 -2.3720 -1.6322 0.0015 +43699TIP3 OH242703 8.084 6.853 21.328 -0.2157 -0.4634 -0.5792 +43699TIP3 H142704 8.145 6.867 21.401 -0.6663 1.1783 -0.4708 +43699TIP3 H242705 8.109 6.919 21.263 -0.9687 -0.7022 -1.1256 +43700TIP3 OH242706 9.537 2.890 2.816 -0.5052 0.2958 0.7325 +43700TIP3 H142707 9.474 2.956 2.785 -0.4074 1.1781 2.3066 +43700TIP3 H242708 9.508 2.870 2.905 -0.2055 -1.4206 0.4640 +43701TIP3 OH242709 6.518 9.182 23.412 0.1176 0.5000 -0.6119 +43701TIP3 H142710 6.523 9.256 23.472 2.5607 -0.3296 0.3160 +43701TIP3 H242711 6.603 9.139 23.419 -0.0928 -0.6191 -3.4325 +43702TIP3 OH242712 11.518 10.660 22.954 -0.1434 0.7213 -0.1810 +43702TIP3 H142713 11.487 10.748 22.974 0.2809 0.7410 0.4401 +43702TIP3 H242714 11.516 10.614 23.038 -1.0877 -0.1007 -0.6314 +43703TIP3 OH242715 7.834 10.319 22.135 0.5754 0.5493 -0.0029 +43703TIP3 H142716 7.756 10.266 22.116 -0.1705 1.6477 -0.0763 +43703TIP3 H242717 7.847 10.310 22.229 0.5715 0.0979 -0.0401 +43704TIP3 OH242718 4.464 5.679 4.311 0.0289 -0.0879 0.5289 +43704TIP3 H142719 4.517 5.602 4.292 2.1440 1.5370 -0.7457 +43704TIP3 H242720 4.504 5.718 4.389 -0.7475 -0.0407 0.9156 +43705TIP3 OH242721 9.910 5.450 4.204 0.1767 0.6618 -0.0531 +43705TIP3 H142722 9.976 5.406 4.151 0.0044 -2.0501 1.7876 +43705TIP3 H242723 9.829 5.404 4.184 -0.5198 1.7774 0.1566 +43706TIP3 OH242724 1.505 1.668 0.902 -0.6044 0.3649 0.4066 +43706TIP3 H142725 1.489 1.750 0.856 1.3718 0.5119 -0.1164 +43706TIP3 H242726 1.592 1.680 0.941 -0.3960 -1.3757 0.5391 +43707TIP3 OH242727 3.477 4.684 0.463 -0.2951 0.3014 0.0075 +43707TIP3 H142728 3.534 4.746 0.508 -0.2967 -0.7459 1.5262 +43707TIP3 H242729 3.531 4.606 0.451 -0.7917 0.0125 -0.3855 +43708TIP3 OH242730 2.172 6.161 0.358 -0.2400 -0.5796 0.1095 +43708TIP3 H142731 2.144 6.090 0.416 -0.2885 -0.4638 0.2289 +43708TIP3 H242732 2.093 6.212 0.343 -0.1155 -0.3002 0.3809 +43709TIP3 OH242733 7.276 3.258 0.998 0.2546 0.5851 -0.6999 +43709TIP3 H142734 7.320 3.178 1.027 -2.4949 -0.1693 1.8778 +43709TIP3 H242735 7.331 3.329 1.033 0.3874 -0.2849 0.9951 +43710TIP3 OH242736 10.929 5.543 1.858 0.2856 -0.0730 0.3336 +43710TIP3 H142737 11.017 5.568 1.883 1.0451 -1.0907 -1.1655 +43710TIP3 H242738 10.941 5.470 1.796 -1.5392 0.4296 -0.6911 +43711TIP3 OH242739 9.658 6.184 21.233 -0.4668 -0.0676 -0.2745 +43711TIP3 H142740 9.647 6.208 21.325 2.3406 -1.8127 0.6412 +43711TIP3 H242741 9.695 6.263 21.192 0.2295 0.0704 0.5921 +43712TIP3 OH242742 11.226 8.188 1.022 -0.8460 -0.5103 -0.4571 +43712TIP3 H142743 11.295 8.183 1.088 0.5925 -0.4459 -1.8833 +43712TIP3 H242744 11.150 8.147 1.064 -0.2494 0.2416 1.4970 +43713TIP3 OH242745 9.545 7.128 1.467 -0.3830 -0.3125 0.1051 +43713TIP3 H142746 9.495 7.074 1.529 0.6080 0.3830 1.5554 +43713TIP3 H242747 9.598 7.066 1.418 -1.3652 -0.8997 -0.2368 +43714TIP3 OH242748 1.126 8.322 20.769 0.4608 -0.6361 -0.1000 +43714TIP3 H142749 1.079 8.327 20.686 0.3074 1.4676 0.0606 +43714TIP3 H242750 1.202 8.267 20.750 -0.1831 -1.1566 -1.3002 +43715TIP3 OH242751 6.186 2.565 1.119 -0.0546 -0.1035 0.5193 +43715TIP3 H142752 6.100 2.523 1.116 0.1905 -0.5556 -1.8064 +43715TIP3 H242753 6.177 2.643 1.065 0.6460 0.6375 1.4261 +43716TIP3 OH242754 1.853 4.919 23.441 0.2687 0.3866 0.2101 +43716TIP3 H142755 1.883 5.010 23.435 -0.5186 0.5639 -2.5632 +43716TIP3 H242756 1.915 4.870 23.386 -1.7112 0.0331 -1.8767 +43717TIP3 OH242757 4.906 3.151 23.500 -0.3126 -0.0634 -0.2446 +43717TIP3 H142758 4.927 3.243 23.514 0.4702 -0.2023 -0.4879 +43717TIP3 H242759 4.981 3.115 23.453 0.6758 -1.4835 2.2041 +43718TIP3 OH242760 8.198 11.157 3.492 -0.5764 0.1918 -0.5242 +43718TIP3 H142761 8.187 11.068 3.460 -0.0018 0.3088 -1.0737 +43718TIP3 H242762 8.147 11.161 3.572 -0.8923 -0.5282 -0.6880 +43719TIP3 OH242763 8.316 11.248 22.215 0.0164 -0.2240 -0.3480 +43719TIP3 H142764 8.241 11.214 22.263 0.8528 -2.2428 -0.3520 +43719TIP3 H242765 8.364 11.300 22.279 -0.0093 -1.1232 0.4236 +43720TIP3 OH242766 5.163 4.303 20.846 -0.0591 -0.5593 -1.1981 +43720TIP3 H142767 5.183 4.220 20.803 0.6855 -0.7134 -0.5700 +43720TIP3 H242768 5.071 4.318 20.826 -0.0268 -1.1992 -1.8822 +43721TIP3 OH242769 6.841 1.484 0.893 0.0823 0.5894 -0.0653 +43721TIP3 H142770 6.899 1.414 0.922 -0.5675 0.1350 0.1690 +43721TIP3 H242771 6.900 1.553 0.865 0.7391 0.0654 -0.0216 +43722TIP3 OH242772 8.517 10.104 22.353 0.2052 0.1259 0.2776 +43722TIP3 H142773 8.495 10.168 22.285 -0.9616 -0.8403 -0.2928 +43722TIP3 H242774 8.588 10.052 22.315 0.3851 0.3589 0.2932 +43723TIP3 OH242775 10.267 10.524 0.709 0.5641 -0.1637 0.2243 +43723TIP3 H142776 10.293 10.480 0.790 1.6257 1.8967 1.0729 +43723TIP3 H242777 10.349 10.555 0.671 0.0659 -0.9639 -1.6073 +43724TIP3 OH242778 10.262 10.310 3.606 0.0082 0.3716 -0.2597 +43724TIP3 H142779 10.297 10.221 3.616 1.3819 0.4790 -3.0888 +43724TIP3 H242780 10.170 10.296 3.584 -0.8283 -0.0889 2.9660 +43725TIP3 OH242781 1.125 11.013 19.584 -0.7880 -0.2696 0.2766 +43725TIP3 H142782 1.041 11.002 19.628 -1.1518 0.4279 -0.2261 +43725TIP3 H242783 1.154 11.100 19.609 -1.8159 0.8681 -2.1439 +43726TIP3 OH242784 10.737 6.007 22.908 -0.2610 0.4401 -0.1235 +43726TIP3 H142785 10.687 6.079 22.946 0.3665 -0.3168 2.3844 +43726TIP3 H242786 10.707 5.929 22.956 0.6474 -0.6124 -1.1971 +43727TIP3 OH242787 11.494 10.459 20.781 -0.5746 -0.5704 0.3330 +43727TIP3 H142788 11.574 10.431 20.737 -0.3030 1.5349 -0.6366 +43727TIP3 H242789 11.431 10.471 20.710 -0.2831 2.3924 0.4500 +43728TIP3 OH242790 4.181 8.218 3.709 -0.2652 0.4607 0.3044 +43728TIP3 H142791 4.222 8.240 3.793 0.1608 0.7719 0.0187 +43728TIP3 H242792 4.095 8.182 3.733 -0.1593 0.5715 0.8693 +43729TIP3 OH242793 4.164 8.097 23.401 0.3005 0.2699 -0.6016 +43729TIP3 H142794 4.163 8.189 23.427 -1.5901 0.0542 0.3103 +43729TIP3 H242795 4.083 8.061 23.438 0.3854 -1.4739 -1.9572 +43730TIP3 OH242796 7.466 0.861 3.564 0.3681 0.6370 0.5591 +43730TIP3 H142797 7.522 0.789 3.594 0.2254 -0.8016 -2.3129 +43730TIP3 H242798 7.392 0.817 3.522 -0.6728 2.5078 0.3514 +43731TIP3 OH242799 1.683 1.201 19.211 0.1184 -0.2707 0.3393 +43731TIP3 H142800 1.603 1.203 19.158 0.0692 -0.1009 0.4195 +43731TIP3 H242801 1.697 1.292 19.238 0.5690 -0.2316 -0.0121 +43732TIP3 OH242802 10.439 3.009 3.140 -0.7230 0.0278 -0.4436 +43732TIP3 H142803 10.365 3.028 3.082 1.0189 2.4113 -2.0786 +43732TIP3 H242804 10.499 2.957 3.087 0.6880 1.8404 -0.7271 +43733TIP3 OH242805 5.688 1.628 23.378 -0.3469 -0.2432 -0.2667 +43733TIP3 H142806 5.638 1.631 23.460 -0.4628 -0.8555 -0.3124 +43733TIP3 H242807 5.695 1.720 23.351 0.1000 0.0134 0.6727 +43734TIP3 OH242808 1.629 6.450 22.263 0.4042 -0.2098 0.2937 +43734TIP3 H142809 1.704 6.478 22.210 -0.0275 0.5817 0.0791 +43734TIP3 H242810 1.605 6.364 22.227 0.0436 0.3644 -0.9120 +43735TIP3 OH242811 1.703 4.884 1.850 0.1819 0.3179 0.5382 +43735TIP3 H142812 1.678 4.937 1.926 0.3298 0.4551 0.4912 +43735TIP3 H242813 1.731 4.948 1.785 1.9167 0.1227 1.0299 +43736TIP3 OH242814 4.991 2.097 21.158 -0.0818 -0.2203 0.2426 +43736TIP3 H142815 4.899 2.108 21.183 -0.2540 0.2824 -0.5749 +43736TIP3 H242816 5.000 2.003 21.141 -0.9455 -0.0485 -1.4563 +43737TIP3 OH242817 4.110 0.822 23.453 0.5925 0.3145 -0.3721 +43737TIP3 H142818 4.195 0.855 23.482 0.0015 0.9612 0.6732 +43737TIP3 H242819 4.112 0.729 23.475 1.1602 0.2433 -0.6885 +43738TIP3 OH242820 1.512 8.258 20.256 0.0299 -0.1321 0.2621 +43738TIP3 H142821 1.471 8.173 20.266 0.0662 -0.0447 1.2203 +43738TIP3 H242822 1.592 8.240 20.207 0.0975 -0.6669 0.5616 +43739TIP3 OH242823 0.403 3.294 2.165 0.6431 0.3498 0.1153 +43739TIP3 H142824 0.351 3.373 2.180 0.1937 -0.0053 0.4549 +43739TIP3 H242825 0.391 3.242 2.244 0.9026 -0.0830 -0.1241 +43740TIP3 OH242826 2.114 6.420 22.633 0.8457 -0.1127 0.3180 +43740TIP3 H142827 2.103 6.325 22.629 -2.0116 0.0020 2.2163 +43740TIP3 H242828 2.055 6.448 22.704 0.2862 3.2168 -1.2552 +43741TIP3 OH242829 5.237 0.297 23.405 -0.1736 0.1720 0.4117 +43741TIP3 H142830 5.151 0.267 23.375 -0.6897 1.1454 0.8626 +43741TIP3 H242831 5.288 0.216 23.416 -0.7429 -0.3628 -0.6793 +43742TIP3 OH242832 2.920 6.109 3.278 -0.2433 0.0290 0.4698 +43742TIP3 H142833 2.860 6.071 3.214 -1.2625 -0.0954 1.4692 +43742TIP3 H242834 3.005 6.107 3.235 -0.7675 -0.7816 -0.5781 +43743TIP3 OH242835 0.591 3.539 1.239 -0.0836 -0.3735 0.1257 +43743TIP3 H142836 0.608 3.459 1.190 0.0820 0.1982 -0.7793 +43743TIP3 H242837 0.503 3.528 1.275 -0.6032 -0.4213 -1.1075 +43744TIP3 OH242838 10.544 5.682 3.675 -0.0224 0.5948 -0.3248 +43744TIP3 H142839 10.633 5.686 3.639 1.3584 0.8654 2.8340 +43744TIP3 H242840 10.525 5.589 3.682 0.4305 0.5164 -0.1057 +43745TIP3 OH242841 2.538 0.667 1.013 -0.6562 0.2459 -0.5699 +43745TIP3 H142842 2.490 0.661 0.930 -0.8373 -2.1728 -0.3765 +43745TIP3 H242843 2.621 0.624 0.995 -0.9416 -0.8661 0.6159 +43746TIP3 OH242844 4.966 3.420 2.515 0.0544 0.1192 0.2739 +43746TIP3 H142845 4.969 3.409 2.420 -2.1427 0.5836 0.1014 +43746TIP3 H242846 4.899 3.359 2.544 0.3385 0.3523 1.4654 +43747TIP3 OH242847 8.618 10.293 22.864 0.0882 -0.4022 -0.1302 +43747TIP3 H142848 8.713 10.282 22.872 0.2195 -0.7095 -1.6624 +43747TIP3 H242849 8.584 10.204 22.863 -0.2319 -0.2917 0.4673 +43748TIP3 OH242850 9.179 3.407 1.981 0.3377 0.0486 -0.0761 +43748TIP3 H142851 9.102 3.407 1.925 -0.2492 -2.2212 0.6345 +43748TIP3 H242852 9.249 3.442 1.925 -0.9027 0.9472 -1.1322 +43749TIP3 OH242853 7.114 0.576 1.132 0.5348 -0.6346 -0.1444 +43749TIP3 H142854 7.167 0.556 1.209 -0.0637 -0.4743 0.3184 +43749TIP3 H242855 7.176 0.578 1.059 1.0856 -0.9093 0.3169 +43750TIP3 OH242856 6.649 0.116 3.238 -0.1252 0.1076 -0.0590 +43750TIP3 H142857 6.620 0.153 3.322 -1.2518 1.2375 -0.9175 +43750TIP3 H242858 6.598 0.036 3.227 -3.0485 2.0210 -1.5098 +43751TIP3 OH242859 7.798 6.653 21.886 0.5458 -0.1484 0.7707 +43751TIP3 H142860 7.872 6.639 21.944 2.5628 1.5125 -1.1938 +43751TIP3 H242861 7.770 6.743 21.904 -0.5601 -0.5239 1.0044 +43752TIP3 OH242862 0.911 3.568 2.741 -0.1732 0.1583 -0.4447 +43752TIP3 H142863 0.883 3.495 2.686 1.6506 -1.2720 0.4394 +43752TIP3 H242864 0.959 3.626 2.682 -1.8483 0.8425 -1.2060 +43753TIP3 OH242865 -0.001 5.456 22.936 -0.2846 -0.3265 -0.0093 +43753TIP3 H142866 -0.033 5.487 22.851 0.4549 0.8018 0.1022 +43753TIP3 H242867 0.094 5.466 22.930 -0.2558 0.1585 1.0951 +43754TIP3 OH242868 9.708 1.970 19.387 0.0876 0.0933 -0.2392 +43754TIP3 H142869 9.789 2.011 19.419 1.0054 -2.2795 0.7476 +43754TIP3 H242870 9.691 1.899 19.449 -3.2207 0.9327 0.0227 +43755TIP3 OH242871 3.862 1.857 20.912 0.3292 -0.1334 -0.0767 +43755TIP3 H142872 3.939 1.886 20.864 1.2603 -2.4254 -0.0649 +43755TIP3 H242873 3.788 1.881 20.856 1.0738 1.3893 -0.4503 +43756TIP3 OH242874 11.391 4.475 22.214 0.0157 0.1942 0.0063 +43756TIP3 H142875 11.477 4.514 22.226 -0.8928 3.7106 -2.8871 +43756TIP3 H242876 11.408 4.393 22.167 1.8092 0.5292 0.0179 +43757TIP3 OH242877 4.647 1.401 0.667 -0.8779 -0.6608 -0.0307 +43757TIP3 H142878 4.721 1.340 0.667 -0.5343 -0.2607 1.2242 +43757TIP3 H242879 4.687 1.488 0.669 -1.3731 -0.4276 -0.0618 +43758TIP3 OH242880 7.681 8.308 20.276 0.0251 -0.2176 -0.3490 +43758TIP3 H142881 7.639 8.394 20.281 2.8714 1.5423 -3.1104 +43758TIP3 H242882 7.699 8.295 20.183 2.4903 -2.3738 0.2971 +43759TIP3 OH242883 4.373 0.332 2.736 0.4211 -0.3790 0.0388 +43759TIP3 H142884 4.383 0.403 2.672 -1.1616 -0.8147 -0.7182 +43759TIP3 H242885 4.424 0.260 2.699 0.3291 -0.3125 -0.2177 +43760TIP3 OH242886 8.418 2.960 3.082 -0.9202 0.0593 0.7456 +43760TIP3 H142887 8.441 3.050 3.107 0.0821 -0.3537 1.3933 +43760TIP3 H242888 8.483 2.906 3.127 -0.3703 -0.8830 -1.0850 +43761TIP3 OH242889 6.443 0.216 4.407 -0.0590 -0.3416 0.0309 +43761TIP3 H142890 6.426 0.121 4.410 0.7023 -0.5141 -0.8476 +43761TIP3 H242891 6.536 0.224 4.427 0.4965 -0.0094 -2.3961 +43762TIP3 OH242892 6.315 1.017 1.348 -0.1590 0.4687 -0.4408 +43762TIP3 H142893 6.278 0.933 1.320 -0.1825 -0.0996 1.1596 +43762TIP3 H242894 6.405 0.997 1.372 -0.4703 0.6333 0.9720 +43763TIP3 OH242895 5.381 1.514 22.912 -0.4434 -0.0262 0.1058 +43763TIP3 H142896 5.428 1.579 22.860 0.5072 -2.0385 -1.6866 +43763TIP3 H242897 5.329 1.465 22.848 -1.2477 -0.9454 1.4122 +43764TIP3 OH242898 0.581 5.379 0.471 -0.6105 -0.4564 0.2676 +43764TIP3 H142899 0.568 5.288 0.444 -0.4774 -0.2249 -0.6184 +43764TIP3 H242900 0.524 5.430 0.413 -0.0142 0.0887 0.1405 +43765TIP3 OH242901 7.982 11.103 1.380 -0.5925 0.3027 -0.1258 +43765TIP3 H142902 7.907 11.054 1.346 0.9854 -1.9165 -0.6392 +43765TIP3 H242903 8.032 11.127 1.302 0.8021 -1.0137 0.3017 +43766TIP3 OH242904 0.733 2.438 3.290 0.2805 -0.0214 -0.2192 +43766TIP3 H142905 0.669 2.509 3.287 -2.7904 -2.5474 0.3807 +43766TIP3 H242906 0.708 2.380 3.218 2.7205 -0.5423 -0.7302 +43767TIP3 OH242907 2.526 10.794 21.266 0.0408 -0.3986 0.0913 +43767TIP3 H142908 2.535 10.707 21.229 -0.8247 -0.7652 0.6958 +43767TIP3 H242909 2.511 10.779 21.360 0.8043 0.4396 0.3696 +43768TIP3 OH242910 2.317 6.016 20.309 0.2154 0.0816 0.3491 +43768TIP3 H142911 2.235 5.971 20.287 0.7963 0.0778 -2.1405 +43768TIP3 H242912 2.290 6.090 20.363 -1.1702 -1.0841 1.3435 +43769TIP3 OH242913 8.466 9.921 2.049 0.7843 -0.2225 -0.0871 +43769TIP3 H142914 8.517 9.998 2.025 0.9503 -0.1353 0.5436 +43769TIP3 H242915 8.389 9.955 2.094 -0.4705 -0.2775 -2.0365 +43770TIP3 OH242916 3.327 5.762 3.212 -0.3972 0.9539 0.2617 +43770TIP3 H142917 3.368 5.792 3.293 -2.9054 1.1657 1.5269 +43770TIP3 H242918 3.332 5.837 3.153 -0.8554 1.6828 1.1386 +43771TIP3 OH242919 1.303 11.414 22.676 0.5120 0.2021 -0.1712 +43771TIP3 H142920 1.266 11.421 22.588 0.1494 -0.3232 -0.0636 +43771TIP3 H242921 1.366 11.342 22.670 -0.9299 -1.1581 0.4679 +43772TIP3 OH242922 0.406 9.721 2.877 0.3342 -0.4415 0.0662 +43772TIP3 H142923 0.497 9.740 2.900 -0.0653 2.2883 -0.3126 +43772TIP3 H242924 0.408 9.708 2.782 0.2454 0.5511 -0.0885 +43773TIP3 OH242925 10.737 10.648 20.229 0.4166 -0.2203 -0.6090 +43773TIP3 H142926 10.760 10.711 20.298 -0.4368 -0.6285 0.0658 +43773TIP3 H242927 10.810 10.652 20.167 1.9483 -0.9290 1.0693 +43774TIP3 OH242928 1.650 8.144 1.812 -0.2990 0.4451 0.2391 +43774TIP3 H142929 1.606 8.060 1.799 0.2436 0.2423 -0.3210 +43774TIP3 H242930 1.602 8.185 1.885 0.3585 -0.9798 1.5310 +43775TIP3 OH242931 1.817 7.790 3.074 0.5107 -0.5957 0.1095 +43775TIP3 H142932 1.889 7.829 3.025 1.1600 -1.3074 0.4765 +43775TIP3 H242933 1.786 7.860 3.131 -0.4098 0.3214 -1.4401 +43776TIP3 OH242934 6.074 0.697 2.725 -0.2503 0.1250 0.2237 +43776TIP3 H142935 6.014 0.758 2.683 -2.5205 -1.0964 1.5356 +43776TIP3 H242936 6.090 0.735 2.812 0.6365 0.2588 0.0159 +43777TIP3 OH242937 2.112 2.995 21.757 0.0731 -0.4193 0.4484 +43777TIP3 H142938 2.042 3.043 21.801 0.1676 1.1201 -0.9937 +43777TIP3 H242939 2.187 3.003 21.816 -0.6452 -1.0917 1.4641 +43778TIP3 OH242940 5.291 10.835 2.602 0.5980 0.1961 -0.0313 +43778TIP3 H142941 5.208 10.883 2.602 1.4951 1.8330 0.4663 +43778TIP3 H242942 5.281 10.769 2.670 -0.0867 0.7786 0.4539 +43779TIP3 OH242943 3.898 11.225 22.817 0.3303 0.5217 0.0575 +43779TIP3 H142944 3.940 11.291 22.762 -0.3865 0.9020 -0.0427 +43779TIP3 H242945 3.911 11.257 22.906 0.1765 0.6873 0.0207 +43780TIP3 OH242946 1.190 1.185 20.778 0.4008 0.0653 0.2867 +43780TIP3 H142947 1.119 1.244 20.754 -0.5401 -1.8953 -2.1549 +43780TIP3 H242948 1.153 1.129 20.845 0.0301 -0.1304 -0.0732 +43781TIP3 OH242949 10.341 5.506 0.083 0.5781 -0.5637 -0.4254 +43781TIP3 H142950 10.418 5.540 0.127 1.0993 0.3264 -1.9624 +43781TIP3 H242951 10.375 5.463 0.005 -0.4498 -0.5716 -0.8828 +43782TIP3 OH242952 1.921 3.386 2.770 0.1123 -0.3767 0.4937 +43782TIP3 H142953 1.886 3.333 2.842 -1.4639 2.5872 2.1059 +43782TIP3 H242954 1.851 3.388 2.705 0.6765 -1.2100 -0.1796 +43783TIP3 OH242955 4.514 2.244 22.128 0.0911 0.5564 0.0719 +43783TIP3 H142956 4.503 2.304 22.201 -1.2319 -0.1235 0.4722 +43783TIP3 H242957 4.531 2.159 22.168 -1.1436 0.0760 -0.3631 +43784TIP3 OH242958 4.716 8.065 21.583 0.4399 -0.5238 -0.0422 +43784TIP3 H142959 4.671 7.993 21.540 1.4716 -0.6755 -0.9267 +43784TIP3 H242960 4.729 8.130 21.514 -2.1217 1.4124 1.1228 +43785TIP3 OH242961 5.133 6.403 1.900 -0.3899 -0.0110 -0.3401 +43785TIP3 H142962 5.144 6.495 1.878 0.3885 -0.0096 0.0463 +43785TIP3 H242963 5.172 6.394 1.987 -2.3726 -0.2538 0.5810 +43786TIP3 OH242964 8.694 9.916 14.785 -0.3071 -0.2011 -0.2800 +43786TIP3 H142965 8.751 9.993 14.780 1.0115 -1.2013 -2.3109 +43786TIP3 H242966 8.609 9.947 14.753 -0.3014 0.7996 0.6351 +43787TIP3 OH242967 10.937 11.034 21.684 -0.1281 0.2318 0.7926 +43787TIP3 H142968 10.964 11.022 21.593 -0.0969 -0.5424 0.8918 +43787TIP3 H242969 10.976 10.959 21.730 -0.3049 0.5121 1.4036 +43788TIP3 OH242970 2.262 3.031 3.880 0.4706 0.1933 -0.3483 +43788TIP3 H142971 2.332 3.049 3.943 2.2673 -0.3526 -2.0662 +43788TIP3 H242972 2.234 3.118 3.850 0.7983 0.4150 -0.0232 +43789TIP3 OH242973 8.836 11.500 23.350 -0.5593 -0.2171 -0.2169 +43789TIP3 H142974 8.805 11.537 23.433 1.3732 -1.0950 0.9706 +43789TIP3 H242975 8.891 11.426 23.376 1.2405 0.3124 -2.1868 +43790TIP3 OH242976 7.634 9.648 2.867 -0.0667 -0.3988 -0.2090 +43790TIP3 H142977 7.705 9.590 2.896 0.4497 -0.6448 -1.8362 +43790TIP3 H242978 7.609 9.613 2.782 -1.7539 0.0561 0.0731 +43791TIP3 OH242979 8.245 2.279 22.068 -0.1012 0.5629 -0.2749 +43791TIP3 H142980 8.174 2.215 22.080 -0.3737 1.1970 1.8183 +43791TIP3 H242981 8.203 2.353 22.025 -1.0240 1.3809 1.9297 +43792TIP3 OH242982 1.771 9.537 21.977 0.2706 -0.2234 -0.6731 +43792TIP3 H142983 1.776 9.578 22.063 -2.8162 0.6400 -0.7530 +43792TIP3 H242984 1.768 9.610 21.916 -1.3046 -0.6411 -1.1505 +43793TIP3 OH242985 11.588 1.989 1.210 -0.1607 0.3792 -0.2523 +43793TIP3 H142986 11.569 1.896 1.194 1.1815 0.1629 -0.7885 +43793TIP3 H242987 11.628 1.991 1.297 -0.7556 0.5540 0.0239 +43794TIP3 OH242988 4.702 10.120 0.719 -0.1396 -0.2719 0.0865 +43794TIP3 H142989 4.691 10.214 0.714 0.9467 -0.1890 -1.5357 +43794TIP3 H242990 4.699 10.100 0.813 -1.2105 1.2447 0.3978 +43795TIP3 OH242991 6.877 8.153 20.595 0.1204 0.2607 -0.3814 +43795TIP3 H142992 6.839 8.065 20.583 0.8164 -0.1992 0.6541 +43795TIP3 H242993 6.865 8.196 20.510 -0.7743 -0.6251 -0.7227 +43796TIP3 OH242994 9.434 2.436 20.217 0.0071 0.3223 -0.3057 +43796TIP3 H142995 9.493 2.387 20.160 0.4513 -0.7363 1.0284 +43796TIP3 H242996 9.397 2.504 20.160 2.1111 0.7129 -1.3045 +43797TIP3 OH242997 2.798 9.529 22.612 0.0530 -0.0166 -0.1379 +43797TIP3 H142998 2.749 9.584 22.674 -0.1198 -0.0246 -0.2672 +43797TIP3 H242999 2.874 9.499 22.661 0.5835 0.9978 -0.3117 +43798TIP3 OH243000 2.065 2.571 20.606 -0.2165 -0.1034 -0.1813 +43798TIP3 H143001 2.061 2.497 20.547 0.3678 -0.7454 0.5654 +43798TIP3 H243002 2.037 2.646 20.553 0.8604 -0.5531 -1.4309 +43799TIP3 OH243003 2.831 2.561 18.511 0.1873 -0.3568 -0.2055 +43799TIP3 H143004 2.803 2.498 18.444 1.9142 0.3376 -1.6750 +43799TIP3 H243005 2.926 2.551 18.514 0.4248 1.6229 0.0690 +43800TIP3 OH243006 8.528 1.905 3.292 -0.0654 -0.2131 0.4053 +43800TIP3 H143007 8.525 2.000 3.295 -1.2781 -0.2380 0.6040 +43800TIP3 H243008 8.505 1.877 3.380 1.6366 -0.7045 0.7322 +43801TIP3 OH243009 1.787 10.493 0.295 0.3970 -0.1348 -0.6570 +43801TIP3 H143010 1.737 10.465 0.218 1.3170 -0.0846 -1.2905 +43801TIP3 H243011 1.841 10.565 0.264 1.6946 -0.9161 -0.2974 +43802TIP3 OH243012 10.814 8.899 20.298 0.0771 -0.1604 -0.5281 +43802TIP3 H143013 10.822 8.809 20.268 1.1635 -0.9856 1.9379 +43802TIP3 H243014 10.882 8.947 20.251 3.2395 -1.8579 1.9274 +43803TIP3 OH243015 5.630 11.098 22.040 0.3652 0.0598 0.7328 +43803TIP3 H143016 5.589 11.157 22.103 -0.3854 -1.3204 1.5763 +43803TIP3 H243017 5.699 11.053 22.088 0.3729 -0.3617 0.3444 +43804TIP3 OH243018 11.542 8.938 20.452 -0.2422 0.7032 0.1301 +43804TIP3 H143019 11.547 9.029 20.424 -0.2397 0.1671 -1.7451 +43804TIP3 H243020 11.544 8.942 20.548 -1.0761 2.6999 0.1042 +43805TIP3 OH243021 0.933 5.877 19.539 -0.1003 -0.2610 0.3319 +43805TIP3 H143022 0.915 5.868 19.445 0.9916 -1.3746 0.2030 +43805TIP3 H243023 0.860 5.929 19.573 -0.0959 0.8583 -1.2663 +43806TIP3 OH243024 8.197 2.343 1.000 0.6289 0.7889 0.1743 +43806TIP3 H143025 8.290 2.364 1.000 0.7186 0.4775 -0.9689 +43806TIP3 H243026 8.193 2.253 0.970 0.0025 0.4739 1.1587 +43807TIP3 OH243027 4.002 4.447 0.315 -0.7260 0.1842 0.0802 +43807TIP3 H143028 3.992 4.366 0.365 0.8141 0.2870 0.5942 +43807TIP3 H243029 4.091 4.443 0.279 -1.2166 0.8716 -1.3148 +43808TIP3 OH243030 4.965 7.671 20.816 0.7950 0.8323 -0.3547 +43808TIP3 H143031 4.938 7.754 20.777 -1.4911 1.0953 1.5426 +43808TIP3 H243032 5.042 7.693 20.870 1.0352 1.4218 -0.9340 +43809TIP3 OH243033 3.338 8.418 2.284 0.1454 -0.3146 0.2452 +43809TIP3 H143034 3.387 8.466 2.351 2.6670 0.5850 -2.0815 +43809TIP3 H243035 3.255 8.464 2.277 -0.8490 -1.2800 3.6230 +43810TIP3 OH243036 2.931 3.213 20.594 -0.1274 0.2569 -0.1093 +43810TIP3 H143037 2.938 3.285 20.657 -2.2403 -2.1033 3.1690 +43810TIP3 H243038 2.838 3.209 20.573 0.2506 -0.3259 -1.8089 +43811TIP3 OH243039 1.327 1.365 20.070 0.4344 0.4721 0.3463 +43811TIP3 H143040 1.235 1.340 20.062 0.7762 -0.6289 -0.3013 +43811TIP3 H243041 1.326 1.461 20.064 -0.8844 0.6659 2.6116 +43812TIP3 OH243042 7.682 1.698 2.197 -0.2096 -0.0106 -0.7608 +43812TIP3 H143043 7.763 1.745 2.217 -0.3804 0.6637 -1.5907 +43812TIP3 H243044 7.706 1.606 2.200 0.8561 0.2038 -2.0685 +43813TIP3 OH243045 0.527 4.962 0.806 0.0952 0.6089 -0.6829 +43813TIP3 H143046 0.617 4.945 0.777 -0.5686 -1.2989 -1.7628 +43813TIP3 H243047 0.529 5.052 0.837 2.6117 0.3148 0.2297 +43814TIP3 OH243048 11.614 10.524 21.239 -0.6188 0.0614 0.2342 +43814TIP3 H143049 11.615 10.442 21.189 2.5748 1.3477 -2.1358 +43814TIP3 H243050 11.538 10.571 21.204 -0.6534 -0.6375 -0.6952 +43815TIP3 OH243051 11.678 3.424 1.569 0.1790 0.7549 0.4652 +43815TIP3 H143052 11.597 3.474 1.573 0.1313 0.6518 0.8286 +43815TIP3 H243053 11.748 3.490 1.580 0.2838 1.2177 -2.3183 +43816TIP3 OH243054 6.216 4.778 21.186 0.1043 -0.6553 -0.1926 +43816TIP3 H143055 6.243 4.689 21.209 1.9548 -0.2339 -0.6190 +43816TIP3 H243056 6.201 4.774 21.091 -0.2703 -0.6095 -0.1374 +43817TIP3 OH243057 8.115 6.810 0.264 0.2869 0.4831 -0.1878 +43817TIP3 H143058 8.049 6.872 0.297 -0.8256 -0.4769 -0.5271 +43817TIP3 H243059 8.082 6.724 0.289 0.6543 -0.1205 -1.6282 +43818TIP3 OH243060 8.218 1.234 22.701 -0.6899 0.5052 0.2231 +43818TIP3 H143061 8.132 1.274 22.711 -1.2578 -0.7508 0.5660 +43818TIP3 H243062 8.216 1.157 22.758 0.0718 -0.4363 -0.9641 +43819TIP3 OH243063 11.702 10.165 20.758 0.0812 -0.6996 0.1569 +43819TIP3 H143064 11.619 10.118 20.756 -0.2956 -0.0308 -0.6680 +43819TIP3 H243065 11.691 10.235 20.693 0.3264 1.0188 1.8922 +43820TIP3 OH243066 7.695 8.628 3.609 -0.1157 -0.1636 -0.0137 +43820TIP3 H143067 7.765 8.657 3.668 -0.4283 0.2090 0.1797 +43820TIP3 H243068 7.631 8.700 3.611 -0.5062 -0.5056 -0.1798 +43821TIP3 OH243069 11.699 10.096 23.284 -0.2072 1.0595 -0.6156 +43821TIP3 H143070 11.724 10.137 23.367 -1.2985 1.9784 -0.7166 +43821TIP3 H243071 11.605 10.082 23.291 0.2154 -2.4327 -0.2048 +43822TIP3 OH243072 5.063 8.522 23.253 0.1395 0.1309 0.0816 +43822TIP3 H143073 5.026 8.450 23.200 0.5988 -1.0284 1.2734 +43822TIP3 H243074 5.156 8.522 23.231 0.8755 -2.0440 2.5856 +43823TIP3 OH243075 9.851 1.660 22.349 -0.3535 0.2380 0.2131 +43823TIP3 H143076 9.893 1.621 22.272 0.3037 2.8661 -0.8846 +43823TIP3 H243077 9.909 1.732 22.374 -1.8285 0.9862 1.6512 +43824TIP3 OH243078 7.060 2.828 1.001 0.0655 -0.2409 0.7612 +43824TIP3 H143079 7.115 2.904 1.018 -0.7935 0.6972 -0.4373 +43824TIP3 H243080 7.051 2.784 1.086 1.7112 0.2022 1.1893 +43825TIP3 OH243081 0.824 8.848 1.629 -0.3803 -0.2998 0.1498 +43825TIP3 H143082 0.812 8.788 1.556 -1.2916 0.0877 -0.0226 +43825TIP3 H243083 0.770 8.812 1.699 1.3985 -1.3393 1.0661 +43826TIP3 OH243084 4.605 7.870 2.423 0.1283 -0.0015 0.7019 +43826TIP3 H143085 4.615 7.877 2.328 -0.3098 0.8555 0.7179 +43826TIP3 H243086 4.607 7.960 2.454 -2.1005 -0.0948 1.2700 +43827TIP3 OH243087 3.487 11.451 1.378 -0.8630 -0.5227 0.4854 +43827TIP3 H143088 3.467 11.477 1.468 0.2380 -0.6859 0.7912 +43827TIP3 H243089 3.488 11.355 1.380 -0.2216 -0.5216 0.4486 +43828TIP3 OH243090 3.310 5.639 1.292 0.3242 -0.2680 0.6769 +43828TIP3 H143091 3.291 5.730 1.315 -0.1918 -0.1791 -0.0854 +43828TIP3 H243092 3.309 5.592 1.376 -0.1936 0.2842 0.9803 +43829TIP3 OH243093 1.399 0.625 19.601 -0.7823 -0.9661 -0.2420 +43829TIP3 H143094 1.316 0.647 19.559 -0.5002 -0.9680 -0.8006 +43829TIP3 H243095 1.405 0.530 19.594 0.6908 -0.7587 -2.9465 +43830TIP3 OH243096 3.955 4.312 1.605 0.7052 0.2945 -0.0474 +43830TIP3 H143097 3.959 4.240 1.543 -2.0007 1.0755 -1.3097 +43830TIP3 H243098 3.993 4.387 1.558 -0.5352 0.6805 -0.4686 +43831TIP3 OH243099 5.776 11.445 20.293 -0.2133 0.4223 0.8293 +43831TIP3 H143100 5.775 11.350 20.286 -0.6779 0.4976 -0.3516 +43831TIP3 H243101 5.825 11.463 20.373 0.0390 -0.7995 0.9614 +43832TIP3 OH243102 10.627 9.665 20.615 0.4202 0.0611 0.1220 +43832TIP3 H143103 10.618 9.667 20.711 0.5472 0.0604 0.1338 +43832TIP3 H243104 10.635 9.757 20.590 1.8322 -0.0174 0.2485 +43833TIP3 OH243105 5.647 0.973 3.790 -0.1424 0.2858 0.1185 +43833TIP3 H143106 5.560 1.009 3.807 -0.7314 -0.9709 -0.1150 +43833TIP3 H243107 5.690 0.972 3.875 -0.6302 0.2187 0.3653 +43834TIP3 OH243108 0.668 3.600 0.009 0.3721 0.4652 0.6299 +43834TIP3 H143109 0.675 3.568 0.099 -0.3262 0.5371 0.7173 +43834TIP3 H243110 0.575 3.592 -0.012 0.5037 0.6057 -0.0285 +43835TIP3 OH243111 5.784 6.388 0.259 0.1383 0.1089 0.0096 +43835TIP3 H143112 5.801 6.364 0.350 1.0019 -1.7400 -0.5846 +43835TIP3 H243113 5.764 6.305 0.216 -1.0929 1.0559 -1.3441 +43836TIP3 OH243114 10.946 0.989 3.110 -0.0920 -0.4217 -0.2658 +43836TIP3 H143115 10.891 1.060 3.075 0.5768 -0.2331 -0.9634 +43836TIP3 H243116 10.889 0.912 3.106 -0.2090 -0.3085 -1.3474 +43837TIP3 OH243117 0.063 0.999 22.672 -0.2774 1.0774 -0.1715 +43837TIP3 H143118 0.010 0.933 22.626 -0.8867 2.0000 -0.8470 +43837TIP3 H243119 0.145 0.954 22.691 -1.7825 -0.8988 2.2649 +43838TIP3 OH243120 3.573 8.855 3.609 0.3113 0.0992 -0.4060 +43838TIP3 H143121 3.591 8.880 3.518 0.9226 -1.2432 -0.6821 +43838TIP3 H243122 3.634 8.784 3.627 0.3489 0.4973 1.1493 +43839TIP3 OH243123 10.456 6.706 1.483 0.5511 0.2072 0.3215 +43839TIP3 H143124 10.408 6.712 1.565 -0.2806 -0.7264 -0.0711 +43839TIP3 H243125 10.397 6.742 1.417 1.8459 2.5106 0.3132 +43840TIP3 OH243126 3.036 1.613 3.656 0.7869 0.4378 -0.3448 +43840TIP3 H143127 3.131 1.612 3.665 0.8688 -1.9541 -0.6051 +43840TIP3 H243128 3.007 1.533 3.700 -1.1319 1.1693 -0.1614 +43841TIP3 OH243129 11.096 7.211 20.396 0.0954 -0.5918 0.2570 +43841TIP3 H143130 11.107 7.210 20.491 1.5394 -0.8186 0.0968 +43841TIP3 H243131 11.114 7.302 20.371 4.9223 -1.4625 -0.3122 +43842TIP3 OH243132 1.512 9.586 2.622 0.2264 0.5328 0.1544 +43842TIP3 H143133 1.559 9.636 2.556 -0.5400 -0.2504 -1.0162 +43842TIP3 H243134 1.433 9.556 2.578 -0.6174 0.5003 1.6149 +43843TIP3 OH243135 9.259 10.910 22.162 -0.2134 -0.4309 0.1860 +43843TIP3 H143136 9.295 10.873 22.081 -0.0552 1.6228 -0.7628 +43843TIP3 H243137 9.292 10.854 22.231 -0.2591 -2.2055 -1.1561 +43844TIP3 OH243138 2.544 8.120 19.317 0.4671 -0.3120 0.4927 +43844TIP3 H143139 2.530 8.200 19.267 -0.1539 -0.1084 0.9791 +43844TIP3 H243140 2.552 8.051 19.251 -0.9518 -0.1431 0.1233 +43845TIP3 OH243141 10.386 5.390 20.440 0.0131 -0.4092 -0.3521 +43845TIP3 H143142 10.323 5.436 20.496 0.4470 -1.4094 1.0238 +43845TIP3 H243143 10.468 5.438 20.451 -0.3737 0.6618 -1.8420 +43846TIP3 OH243144 5.121 4.471 19.189 0.4308 -0.1473 -0.0458 +43846TIP3 H143145 5.195 4.430 19.233 0.7357 0.5749 0.1216 +43846TIP3 H243146 5.100 4.547 19.242 0.3713 0.3571 -0.7734 +43847TIP3 OH243147 5.636 0.902 0.849 0.3386 0.0620 -1.2532 +43847TIP3 H143148 5.616 0.924 0.940 1.2763 1.3420 -1.3386 +43847TIP3 H243149 5.551 0.902 0.805 -0.6161 -3.8040 0.1951 +43848TIP3 OH243150 8.677 10.923 0.839 0.2492 -0.7924 -0.5770 +43848TIP3 H143151 8.671 10.953 0.749 2.2651 -1.7983 -1.1057 +43848TIP3 H243152 8.595 10.876 0.855 -1.1041 1.2865 -1.0993 +43849TIP3 OH243153 0.158 1.582 21.004 -0.4161 -0.6258 0.1152 +43849TIP3 H143154 0.214 1.634 21.061 0.2649 -2.9894 1.7431 +43849TIP3 H243155 0.069 1.611 21.025 -0.0207 0.7489 0.0101 +43850TIP3 OH243156 7.758 3.138 22.842 -0.1245 0.1363 -0.0683 +43850TIP3 H143157 7.724 3.224 22.815 0.1461 0.0798 -0.5859 +43850TIP3 H243158 7.794 3.153 22.930 2.1911 1.1521 -1.1121 +43851TIP3 OH243159 8.361 7.547 1.123 0.1605 0.3028 1.0833 +43851TIP3 H143160 8.363 7.511 1.035 -1.0592 -0.7544 1.4610 +43851TIP3 H243161 8.279 7.595 1.128 1.2934 2.4031 0.9212 +43852TIP3 OH243162 10.036 7.823 2.725 0.1987 0.6141 0.1558 +43852TIP3 H143163 10.032 7.748 2.666 -2.8175 0.2930 0.5760 +43852TIP3 H243164 10.026 7.899 2.667 -0.6507 0.4189 0.0278 +43853TIP3 OH243165 0.621 3.587 2.733 -0.0610 0.1717 -0.5522 +43853TIP3 H143166 0.713 3.572 2.753 -0.3089 -0.0882 0.4226 +43853TIP3 H243167 0.580 3.501 2.739 -0.5941 0.4687 0.2599 +43854TIP3 OH243168 3.931 1.001 2.107 0.4976 0.4445 0.4300 +43854TIP3 H143169 3.968 0.930 2.159 -0.6627 -0.5890 -0.1106 +43854TIP3 H243170 3.976 0.997 2.023 0.7265 0.6277 0.5418 +43855TIP3 OH243171 2.742 2.529 23.358 0.1017 -0.2478 0.1257 +43855TIP3 H143172 2.770 2.522 23.267 -0.8092 -0.8413 -0.1187 +43855TIP3 H243173 2.720 2.621 23.370 -0.7520 -0.3553 -0.5552 +43856TIP3 OH243174 2.989 1.265 1.611 -0.2340 -0.0573 -0.0678 +43856TIP3 H143175 2.968 1.204 1.539 -0.1541 0.4578 -0.5356 +43856TIP3 H243176 2.960 1.350 1.579 2.3152 0.6695 -0.6673 +43857TIP3 OH243177 10.323 1.031 2.418 0.1626 -0.0359 0.3711 +43857TIP3 H143178 10.389 0.964 2.434 0.7133 0.6950 1.2447 +43857TIP3 H243179 10.264 0.992 2.354 0.6253 -1.2436 0.6627 +43858TIP3 OH243180 7.603 8.674 20.746 -0.5953 -0.0411 0.2267 +43858TIP3 H143181 7.648 8.645 20.825 1.2057 0.2845 -0.6170 +43858TIP3 H243182 7.547 8.746 20.775 1.9912 1.8628 0.8834 +43859TIP3 OH243183 10.051 4.557 22.164 0.6689 -0.2438 -0.9498 +43859TIP3 H143184 10.133 4.605 22.158 0.4986 0.0474 -0.9435 +43859TIP3 H243185 10.074 4.475 22.209 0.6385 0.5596 0.5901 +43860TIP3 OH243186 2.519 0.605 0.085 0.0601 0.2031 -0.2226 +43860TIP3 H143187 2.592 0.634 0.139 -0.2163 0.4981 -0.0009 +43860TIP3 H243188 2.502 0.679 0.026 -1.6758 1.1908 1.3948 +43861TIP3 OH243189 4.895 0.571 21.593 -0.3774 0.2990 0.1215 +43861TIP3 H143190 4.889 0.506 21.662 0.6142 1.4704 1.3665 +43861TIP3 H243191 4.807 0.608 21.586 -0.8540 -0.8651 -0.3399 +43862TIP3 OH243192 0.270 1.316 1.604 0.2885 -0.2225 -0.2308 +43862TIP3 H143193 0.192 1.287 1.652 -0.9570 -0.1333 -2.0740 +43862TIP3 H243194 0.339 1.255 1.629 -0.7794 -1.2343 0.3095 +43863TIP3 OH243195 11.582 7.256 1.232 0.1141 -0.2081 0.4066 +43863TIP3 H143196 11.495 7.275 1.268 0.1732 -0.2463 0.5690 +43863TIP3 H243197 11.643 7.296 1.294 0.2139 -0.2372 0.3274 +43864TIP3 OH243198 6.778 2.818 21.416 -0.1725 -0.5268 -0.0813 +43864TIP3 H143199 6.753 2.891 21.360 1.5092 0.8324 0.8468 +43864TIP3 H243200 6.695 2.778 21.443 -1.0495 -0.5001 -2.5253 +43865TIP3 OH243201 6.764 11.198 22.250 0.1506 0.0957 -0.0713 +43865TIP3 H143202 6.676 11.162 22.254 0.1423 0.1974 0.6847 +43865TIP3 H243203 6.822 11.124 22.267 0.3563 -0.5236 -2.9633 +43866TIP3 OH243204 11.519 0.750 22.179 -0.0899 -0.4765 -0.0076 +43866TIP3 H143205 11.457 0.705 22.236 -0.8599 1.6090 0.9439 +43866TIP3 H243206 11.604 0.734 22.219 -0.4678 -0.2148 0.9409 +43867TIP3 OH243207 3.067 10.563 21.683 0.3297 0.0677 -0.2878 +43867TIP3 H143208 3.068 10.659 21.684 0.9229 0.0996 2.4625 +43867TIP3 H243209 2.979 10.539 21.710 0.0615 -0.2122 -1.3466 +43868TIP3 OH243210 6.038 3.070 0.128 0.3473 0.0589 -0.6507 +43868TIP3 H143211 6.007 3.111 0.209 0.7084 0.9369 -0.9503 +43868TIP3 H243212 5.965 3.080 0.067 -0.6021 -2.0929 0.0136 +43869TIP3 OH243213 9.771 2.417 23.255 0.2799 -0.3188 0.4308 +43869TIP3 H143214 9.780 2.346 23.191 3.0305 0.1545 0.1815 +43869TIP3 H243215 9.744 2.373 23.336 -0.3211 -1.3192 -0.2838 +43870TIP3 OH243216 8.079 11.179 22.318 0.1503 -0.4921 0.4341 +43870TIP3 H143217 8.004 11.131 22.281 1.1996 -1.7474 -0.1427 +43870TIP3 H243218 8.040 11.255 22.360 -1.4251 -0.9294 -0.1568 +43871TIP3 OH243219 10.349 9.015 22.366 -0.2485 0.0015 -0.4581 +43871TIP3 H143220 10.317 8.982 22.450 0.6494 -1.9006 -0.8318 +43871TIP3 H243221 10.439 8.984 22.360 -0.6475 -0.9281 -2.6267 +43872TIP3 OH243222 2.098 7.029 1.825 -0.2576 -0.0833 -0.1235 +43872TIP3 H143223 2.108 7.105 1.883 3.6162 0.1564 -0.8004 +43872TIP3 H243224 2.185 7.017 1.787 -1.9344 -1.8486 -3.8914 +43873TIP3 OH243225 0.836 3.504 22.381 0.2542 0.3629 -0.2675 +43873TIP3 H143226 0.846 3.591 22.341 -1.7053 0.6469 -0.2012 +43873TIP3 H243227 0.768 3.516 22.448 1.5178 -0.7358 1.3004 +43874TIP3 OH243228 6.068 3.942 3.708 0.1860 0.2317 0.1603 +43874TIP3 H143229 6.160 3.968 3.709 1.1058 -2.6850 1.1216 +43874TIP3 H243230 6.021 4.021 3.735 2.6969 0.9425 2.9858 +43875TIP3 OH243231 0.228 3.151 3.304 0.0539 0.3425 0.1712 +43875TIP3 H143232 0.316 3.145 3.266 0.1238 0.7245 0.2784 +43875TIP3 H243233 0.172 3.113 3.237 0.5678 -2.3074 1.1146 +43876TIP3 OH243234 2.782 5.764 1.384 0.1129 0.1353 0.1926 +43876TIP3 H143235 2.838 5.708 1.439 -0.4026 0.7249 1.3692 +43876TIP3 H243236 2.754 5.707 1.312 2.1125 -0.2066 -0.3708 +43877TIP3 OH243237 10.004 2.983 1.979 0.0832 -0.0752 0.3456 +43877TIP3 H143238 9.985 3.064 2.026 0.0290 -0.3074 0.7317 +43877TIP3 H243239 10.095 2.991 1.951 -0.2123 0.5366 -0.4758 +43878TIP3 OH243240 11.279 8.923 21.085 -0.2616 -0.3610 0.0851 +43878TIP3 H143241 11.239 8.893 21.167 -0.5765 0.8880 0.4011 +43878TIP3 H243242 11.311 8.842 21.044 -0.1255 -1.0156 1.4115 +43879TIP3 OH243243 3.760 8.706 21.043 0.0475 -0.3100 -0.3836 +43879TIP3 H143244 3.706 8.747 21.111 -2.2483 -0.0813 -2.2307 +43879TIP3 H243245 3.763 8.770 20.973 0.5316 -1.3846 -1.3698 +43880TIP3 OH243246 2.664 2.212 22.974 0.9123 0.3266 -0.3089 +43880TIP3 H143247 2.662 2.144 23.041 0.8202 -0.2838 -0.9302 +43880TIP3 H243248 2.714 2.283 23.015 -0.5948 0.6715 1.0586 +43881TIP3 OH243249 2.721 0.912 1.260 -0.4783 -0.0698 -0.0032 +43881TIP3 H143250 2.785 0.957 1.205 -2.0680 -0.3364 -2.1876 +43881TIP3 H243251 2.651 0.886 1.200 -1.2154 -2.5010 1.7547 +43882TIP3 OH243252 7.342 11.091 18.994 -0.2613 -0.4999 -0.0164 +43882TIP3 H143253 7.352 11.025 19.062 -0.3670 -0.8459 -0.3385 +43882TIP3 H243254 7.336 11.042 18.912 0.5974 -0.0489 -0.3586 +43883TIP3 OH243255 6.215 2.721 3.762 -0.3096 0.0851 -0.4620 +43883TIP3 H143256 6.264 2.641 3.740 -0.1524 -0.6697 2.3450 +43883TIP3 H243257 6.217 2.772 3.681 1.1846 -1.9178 -1.8056 +43884TIP3 OH243258 0.626 10.429 2.176 -0.3822 0.1645 -0.3523 +43884TIP3 H143259 0.675 10.417 2.258 -0.8777 0.3304 -0.0279 +43884TIP3 H243260 0.688 10.471 2.117 -0.2950 0.8879 0.2383 +43885TIP3 OH243261 3.618 6.563 2.794 -0.0665 0.3848 -0.5613 +43885TIP3 H143262 3.703 6.598 2.766 0.7260 0.1869 1.4490 +43885TIP3 H243263 3.562 6.639 2.802 1.4431 1.3207 3.0893 +43886TIP3 OH243264 1.097 5.556 22.194 -0.5391 0.6669 -0.4446 +43886TIP3 H143265 1.124 5.471 22.160 -0.9804 0.9011 -1.4292 +43886TIP3 H243266 1.150 5.619 22.145 0.2512 0.9432 0.7341 +43887TIP3 OH243267 3.584 10.983 0.711 -0.1019 0.0389 -0.5283 +43887TIP3 H143268 3.626 11.018 0.633 0.0682 1.0212 -0.0222 +43887TIP3 H243269 3.655 10.976 0.775 -0.3813 0.0238 -0.2174 +43888TIP3 OH243270 3.877 10.988 21.215 0.1994 -0.4451 -0.1970 +43888TIP3 H143271 3.932 10.926 21.168 -0.1915 -0.5624 -0.4980 +43888TIP3 H243272 3.906 11.074 21.184 0.2745 -0.5015 -0.2858 +43889TIP3 OH243273 4.556 6.408 4.024 -0.0152 0.1737 -0.0745 +43889TIP3 H143274 4.621 6.368 3.967 0.3336 1.4449 -0.6138 +43889TIP3 H243275 4.509 6.470 3.968 -0.4839 0.5649 0.7223 +43890TIP3 OH243276 7.162 9.986 22.087 -0.3526 -0.1260 -0.3575 +43890TIP3 H143277 7.173 9.985 21.991 0.3604 0.4160 -0.2908 +43890TIP3 H243278 7.101 10.058 22.104 0.5819 0.6793 -0.3178 +43891TIP3 OH243279 1.345 10.034 2.778 -0.2067 0.1781 0.8918 +43891TIP3 H143280 1.293 9.961 2.812 -0.4904 0.7499 1.7173 +43891TIP3 H243281 1.347 10.098 2.849 0.2208 0.8869 0.2650 +43892TIP3 OH243282 10.034 11.567 22.862 0.1211 -0.6457 0.4080 +43892TIP3 H143283 9.985 11.638 22.903 -0.0299 -1.4233 1.6135 +43892TIP3 H243284 10.063 11.512 22.935 3.5257 0.1884 -0.1136 +43893TIP3 OH243285 10.930 11.620 23.377 0.3792 -0.3094 0.4895 +43893TIP3 H143286 11.021 11.638 23.399 0.2937 -0.6727 1.1763 +43893TIP3 H243287 10.880 11.687 23.423 0.2092 -0.9903 1.3234 +43894TIP3 OH243288 9.620 6.225 19.821 0.6572 -0.4841 -0.1396 +43894TIP3 H143289 9.713 6.237 19.840 0.2992 0.4566 1.1907 +43894TIP3 H243290 9.603 6.283 19.746 0.9673 -0.0182 0.1485 +43895TIP3 OH243291 8.811 6.470 22.377 -0.0963 -0.0686 0.3784 +43895TIP3 H143292 8.866 6.511 22.444 -0.1723 -0.7626 0.8797 +43895TIP3 H243293 8.854 6.490 22.294 -0.0047 0.8114 0.6293 +43896TIP3 OH243294 1.330 5.642 2.034 0.0332 0.1237 0.0516 +43896TIP3 H143295 1.299 5.574 2.094 -0.5866 0.3623 0.0125 +43896TIP3 H243296 1.423 5.624 2.022 -0.1119 -0.6781 0.0990 +43897TIP3 OH243297 11.367 4.095 20.010 -0.0999 0.0884 -0.0688 +43897TIP3 H143298 11.406 4.065 19.928 0.8739 -1.9251 1.0485 +43897TIP3 H243299 11.285 4.046 20.016 -0.3607 0.5256 -0.0193 +43898TIP3 OH243300 10.910 9.565 3.458 -0.3654 -0.0407 -0.0692 +43898TIP3 H143301 10.953 9.497 3.511 -0.2872 0.9113 1.1405 +43898TIP3 H243302 10.948 9.647 3.490 -2.6565 0.8105 0.6797 +43899TIP3 OH243303 10.808 5.434 0.382 0.0300 -0.2032 -0.5166 +43899TIP3 H143304 10.838 5.510 0.432 0.2153 -1.1396 0.8657 +43899TIP3 H243305 10.836 5.451 0.292 0.3766 1.1885 -0.1609 +43900TIP3 OH243306 9.191 6.494 1.856 0.5160 -0.2261 -0.0825 +43900TIP3 H143307 9.120 6.498 1.921 -1.3565 0.7096 -2.0319 +43900TIP3 H243308 9.271 6.499 1.908 -0.8682 1.5197 2.1343 +43901TIP3 OH243309 2.834 8.214 22.184 0.2900 -0.0423 -0.0673 +43901TIP3 H143310 2.927 8.223 22.207 0.1177 -0.2831 0.7741 +43901TIP3 H243311 2.834 8.167 22.101 0.9048 -0.6674 0.2731 +43902TIP3 OH243312 7.858 7.521 22.981 0.2977 0.0308 0.0216 +43902TIP3 H143313 7.952 7.508 22.993 0.5547 0.7816 -1.0069 +43902TIP3 H243314 7.834 7.459 22.911 0.1471 0.2384 -0.1139 +43903TIP3 OH243315 8.504 6.127 3.136 0.2669 -0.1811 0.2013 +43903TIP3 H143316 8.514 6.057 3.071 -4.2388 -0.9091 -0.0106 +43903TIP3 H243317 8.554 6.096 3.212 1.7901 -1.5732 -1.2823 +43904TIP3 OH243318 7.195 2.590 1.188 -0.5647 0.1528 0.0954 +43904TIP3 H143319 7.201 2.506 1.234 -0.6082 -0.1004 -0.3549 +43904TIP3 H243320 7.245 2.651 1.242 2.6969 -0.9537 -1.4215 +43905TIP3 OH243321 2.939 3.841 1.722 0.0944 -0.2230 -0.0234 +43905TIP3 H143322 2.880 3.889 1.780 0.3328 -1.3978 1.2402 +43905TIP3 H243323 3.025 3.879 1.739 0.6482 -2.2918 2.4989 +43906TIP3 OH243324 9.780 11.319 23.145 0.0398 0.1500 -0.3796 +43906TIP3 H143325 9.755 11.364 23.064 1.0742 -1.4367 -1.6451 +43906TIP3 H243326 9.875 11.314 23.141 0.2676 1.5686 1.8348 +43907TIP3 OH243327 9.181 4.931 2.457 0.1949 -0.2711 0.6321 +43907TIP3 H143328 9.164 4.939 2.551 1.4152 -0.1021 0.8554 +43907TIP3 H243329 9.228 4.848 2.449 0.1510 -0.2506 0.1679 +43908TIP3 OH243330 11.058 0.287 0.992 -0.2011 0.3526 -0.3494 +43908TIP3 H143331 11.143 0.250 0.970 -0.0286 0.8503 -0.5422 +43908TIP3 H243332 11.055 0.284 1.088 0.2191 0.7254 -0.3202 +43909TIP3 OH243333 8.594 9.767 2.243 0.6062 -0.3006 -0.3779 +43909TIP3 H143334 8.554 9.785 2.328 -0.7084 -1.7412 -0.6402 +43909TIP3 H243335 8.531 9.800 2.179 0.2077 -1.7634 -0.7894 +43910TIP3 OH243336 4.293 6.065 21.099 0.3126 0.1983 -0.4173 +43910TIP3 H143337 4.364 6.046 21.037 2.7309 1.5671 1.7530 +43910TIP3 H243338 4.236 6.126 21.051 2.2244 1.3992 -1.3036 +43911TIP3 OH243339 11.507 3.167 23.008 0.2264 0.4314 -0.5888 +43911TIP3 H143340 11.454 3.153 23.086 0.7744 2.5923 0.2437 +43911TIP3 H243341 11.477 3.100 22.946 -1.4804 -0.1871 0.8183 +43912TIP3 OH243342 5.684 9.321 2.733 0.6058 0.5152 -0.2338 +43912TIP3 H143343 5.748 9.377 2.776 -0.5060 2.8036 -1.3846 +43912TIP3 H243344 5.725 9.294 2.651 1.5017 -1.2410 0.7270 +43913TIP3 OH243345 10.509 6.609 3.320 -0.2338 0.0236 0.2757 +43913TIP3 H143346 10.581 6.568 3.367 0.7157 0.1930 -0.9601 +43913TIP3 H243347 10.430 6.580 3.365 0.6372 1.0017 2.5935 +43914TIP3 OH243348 7.648 6.823 20.096 0.3663 -0.5423 -0.7293 +43914TIP3 H143349 7.709 6.802 20.167 0.4480 -0.0643 -0.6541 +43914TIP3 H243350 7.681 6.906 20.059 -1.1800 0.6409 0.4019 +43915TIP3 OH243351 3.681 1.184 20.791 0.2929 0.0707 0.3959 +43915TIP3 H143352 3.705 1.269 20.830 0.7642 -0.6124 1.6535 +43915TIP3 H243353 3.623 1.144 20.856 -2.3498 0.6205 -1.4630 +43916TIP3 OH243354 4.605 2.883 0.087 -0.7379 0.0047 -0.1679 +43916TIP3 H143355 4.510 2.886 0.075 -1.0300 1.5995 1.9817 +43916TIP3 H243356 4.617 2.855 0.178 0.8045 0.9085 -0.0648 +43917TIP3 OH243357 1.444 9.364 21.334 -0.1316 -0.6064 -0.0336 +43917TIP3 H143358 1.434 9.410 21.251 2.2200 1.8403 0.8978 +43917TIP3 H243359 1.530 9.322 21.328 0.5696 0.5211 1.4946 +43918TIP3 OH243360 5.493 5.995 4.837 -0.2352 0.8446 -0.3491 +43918TIP3 H143361 5.562 5.928 4.842 -1.8806 -0.8809 1.0632 +43918TIP3 H243362 5.421 5.951 4.791 -1.8106 1.1447 1.7012 +43919TIP3 OH243363 8.725 4.154 23.125 0.1977 0.1025 0.3393 +43919TIP3 H143364 8.731 4.164 23.220 -2.6458 0.6571 0.5382 +43919TIP3 H243365 8.710 4.243 23.092 -0.4209 -0.2744 -0.4471 +43920TIP3 OH243366 3.017 3.415 20.240 -0.2324 0.4030 -0.2893 +43920TIP3 H143367 3.030 3.337 20.294 2.1006 1.2269 0.4736 +43920TIP3 H243368 3.078 3.405 20.167 0.5934 1.7662 0.1697 +43921TIP3 OH243369 0.732 3.236 21.440 -0.5687 0.6682 0.5123 +43921TIP3 H143370 0.794 3.255 21.369 -1.0927 -0.4905 -0.2748 +43921TIP3 H243371 0.735 3.141 21.449 -0.8963 0.7613 1.7104 +43922TIP3 OH243372 1.501 6.743 20.401 0.2070 -0.3428 0.3150 +43922TIP3 H143373 1.541 6.825 20.429 1.2835 -0.7664 0.0766 +43922TIP3 H243374 1.495 6.690 20.480 0.2460 -0.3349 0.3222 +43923TIP3 OH243375 8.344 5.806 3.011 -0.1130 0.0169 0.5027 +43923TIP3 H143376 8.304 5.738 3.065 -1.0282 0.1205 -0.0212 +43923TIP3 H243377 8.270 5.852 2.972 0.4647 -0.9856 -2.0012 +43924TIP3 OH243378 3.715 5.657 2.408 0.2100 0.4747 0.0012 +43924TIP3 H143379 3.765 5.641 2.328 1.3934 0.9781 0.6028 +43924TIP3 H243380 3.702 5.751 2.410 1.0627 0.5882 0.8812 +43925TIP3 OH243381 4.846 3.321 22.778 0.3084 0.1129 0.5734 +43925TIP3 H143382 4.858 3.236 22.821 1.0183 0.4143 0.9887 +43925TIP3 H243383 4.782 3.367 22.833 -1.0109 -0.5882 -0.3140 +43926TIP3 OH243384 6.377 11.535 1.837 -0.1299 -0.6691 -0.1818 +43926TIP3 H143385 6.465 11.500 1.853 0.3503 1.0341 1.2400 +43926TIP3 H243386 6.318 11.462 1.854 1.0096 -2.4238 -2.9985 +43927TIP3 OH243387 4.530 2.684 22.238 -0.0010 -0.5290 -0.3037 +43927TIP3 H143388 4.501 2.728 22.318 3.7707 -0.1611 1.0745 +43927TIP3 H243389 4.607 2.634 22.265 -0.8811 -3.6436 -2.9855 +43928TIP3 OH243390 1.936 6.668 22.649 -0.5090 0.2138 -0.4515 +43928TIP3 H143391 1.968 6.613 22.721 -0.2334 0.4803 -0.3719 +43928TIP3 H243392 1.890 6.606 22.591 -1.2211 0.0890 0.2293 +43929TIP3 OH243393 8.969 8.027 20.628 -0.2063 -0.4559 0.2821 +43929TIP3 H143394 8.889 8.009 20.678 -0.2459 0.4259 0.5643 +43929TIP3 H243395 8.938 8.052 20.541 -0.1761 -1.1596 0.0600 +43930TIP3 OH243396 3.214 5.361 21.938 0.3519 0.1899 0.2666 +43930TIP3 H143397 3.134 5.321 21.972 -1.1730 1.1777 -1.9593 +43930TIP3 H243398 3.278 5.289 21.936 -0.6244 -0.7576 1.5244 +43931TIP3 OH243399 8.494 5.568 19.972 -0.6684 0.0733 -0.1128 +43931TIP3 H143400 8.415 5.568 20.026 -0.3268 0.8972 0.4128 +43931TIP3 H243401 8.463 5.587 19.884 -1.0713 0.3700 0.0854 +43932TIP3 OH243402 5.218 4.053 22.091 0.5743 0.3242 -0.2298 +43932TIP3 H143403 5.271 4.105 22.031 0.4583 3.0470 1.8379 +43932TIP3 H243404 5.261 4.063 22.176 0.9274 -3.6474 0.2326 +43933TIP3 OH243405 2.236 4.921 0.487 0.2362 0.2827 -0.3445 +43933TIP3 H143406 2.218 4.872 0.407 3.3612 -1.2998 -0.2442 +43933TIP3 H243407 2.252 5.011 0.458 0.0965 -0.0041 -1.3203 +43934TIP3 OH243408 9.556 6.338 2.322 -0.6780 -0.0654 0.2507 +43934TIP3 H143409 9.615 6.262 2.319 -0.7874 -0.1968 1.1440 +43934TIP3 H243410 9.496 6.319 2.394 -0.1569 1.2555 1.0695 +43935TIP3 OH243411 2.461 8.601 21.855 -0.4980 0.1496 -0.2784 +43935TIP3 H143412 2.518 8.656 21.801 0.0562 -0.7307 -0.6038 +43935TIP3 H243413 2.521 8.556 21.915 -1.1182 1.3499 1.3330 +43936TIP3 OH243414 4.477 6.563 21.192 0.5907 -0.0478 0.2106 +43936TIP3 H143415 4.440 6.604 21.270 0.7044 0.6434 -0.0895 +43936TIP3 H243416 4.402 6.526 21.146 0.5405 -0.5965 0.7189 +43937TIP3 OH243417 4.697 10.554 2.574 0.4769 -0.8085 0.3654 +43937TIP3 H143418 4.761 10.602 2.628 -2.1013 3.5844 -0.0032 +43937TIP3 H243419 4.740 10.542 2.490 1.6255 -0.0737 0.8265 +43938TIP3 OH243420 10.144 5.630 21.606 0.8628 0.0222 -0.4294 +43938TIP3 H143421 10.173 5.681 21.682 0.8328 -0.0410 -0.3740 +43938TIP3 H243422 10.215 5.638 21.543 0.9429 -0.0275 -0.3454 +43939TIP3 OH243423 8.617 2.186 20.706 -0.0335 0.0995 0.5553 +43939TIP3 H143424 8.567 2.230 20.775 -0.5871 0.0213 0.2093 +43939TIP3 H243425 8.678 2.130 20.754 -0.9784 -0.5836 0.9895 +43940TIP3 OH243426 4.146 8.294 22.211 -0.1767 0.4739 0.1283 +43940TIP3 H143427 4.219 8.287 22.150 -1.5101 -2.0485 -1.3292 +43940TIP3 H243428 4.181 8.343 22.285 2.6015 0.4467 -1.0662 +43941TIP3 OH243429 8.864 3.257 1.669 0.4561 -0.1209 0.0212 +43941TIP3 H143430 8.793 3.318 1.648 0.5349 0.5308 1.5369 +43941TIP3 H243431 8.859 3.190 1.601 -1.7627 -0.2284 0.2300 +43942TIP3 OH243432 6.142 9.112 21.675 -0.3639 -0.5563 0.2217 +43942TIP3 H143433 6.231 9.121 21.711 -0.2940 0.1759 -0.1176 +43942TIP3 H243434 6.104 9.040 21.725 -1.0905 1.8505 3.4872 +43943TIP3 OH243435 0.461 4.553 22.374 0.1334 0.3554 -0.8593 +43943TIP3 H143436 0.389 4.570 22.314 -0.9687 1.2418 0.6320 +43943TIP3 H243437 0.509 4.636 22.379 0.6384 0.0807 -1.0318 +43944TIP3 OH243438 5.887 0.290 22.041 -0.3522 -0.0374 0.4379 +43944TIP3 H143439 5.804 0.250 22.016 0.9132 -1.0431 -2.5392 +43944TIP3 H243440 5.909 0.347 21.968 1.6748 0.0660 1.0768 +43945TIP3 OH243441 6.053 7.776 2.461 0.2703 0.3826 -0.3939 +43945TIP3 H143442 6.122 7.838 2.485 -0.8428 0.9557 1.6097 +43945TIP3 H243443 6.052 7.713 2.533 0.1068 -0.8613 -1.4632 +43946TIP3 OH243444 5.549 5.324 2.845 -0.3462 0.5315 -0.2897 +43946TIP3 H143445 5.498 5.374 2.782 0.3404 0.2852 -1.0743 +43946TIP3 H243446 5.517 5.234 2.836 -0.6694 0.6035 0.1556 +43947TIP3 OH243447 5.354 8.030 4.166 -0.4674 -0.4989 0.0607 +43947TIP3 H143448 5.385 8.095 4.103 0.4909 -1.0160 -0.0219 +43947TIP3 H243449 5.264 8.013 4.139 -0.1769 -0.4870 -0.9887 +43948TIP3 OH243450 11.451 1.666 22.154 -0.0121 0.1900 -0.1635 +43948TIP3 H143451 11.451 1.757 22.124 2.3339 0.3685 0.1638 +43948TIP3 H243452 11.428 1.615 22.076 1.3727 0.9252 -1.0929 +43949TIP3 OH243453 10.305 1.365 21.569 -0.1804 0.1134 -0.1302 +43949TIP3 H143454 10.234 1.421 21.598 0.3979 0.8242 -0.0738 +43949TIP3 H243455 10.278 1.336 21.481 -0.9802 -0.4194 0.2732 +43950TIP3 OH243456 9.677 9.152 3.542 0.3455 0.0050 -0.6216 +43950TIP3 H143457 9.635 9.069 3.564 -0.5917 -0.0006 -2.2779 +43950TIP3 H243458 9.710 9.185 3.626 -1.8748 -0.6117 0.5705 +43951TIP3 OH243459 8.021 4.056 23.248 0.2332 -0.7534 0.7333 +43951TIP3 H143460 7.936 4.038 23.208 0.7665 -1.2290 -0.2248 +43951TIP3 H243461 8.016 4.148 23.275 -0.1099 -0.3570 -0.5896 +43952TIP3 OH243462 9.121 8.590 20.764 -0.2174 -0.0987 -0.2070 +43952TIP3 H143463 9.167 8.506 20.757 -0.0979 0.0633 -1.5008 +43952TIP3 H243464 9.050 8.573 20.826 0.6020 -0.7838 0.5958 +43953TIP3 OH243465 0.359 3.560 4.189 -0.6746 -0.2125 -0.4529 +43953TIP3 H143466 0.275 3.549 4.144 -0.4079 -0.8378 -0.8016 +43953TIP3 H243467 0.343 3.632 4.250 -1.2371 0.2142 -1.0725 +43954TIP3 OH243468 0.624 5.505 0.213 0.3710 0.4753 -0.3568 +43954TIP3 H143469 0.602 5.554 0.134 -0.4261 2.1205 0.8165 +43954TIP3 H243470 0.602 5.414 0.192 -0.4504 0.9683 -1.7882 +43955TIP3 OH243471 9.574 10.400 3.359 0.5233 -0.2505 0.8086 +43955TIP3 H143472 9.569 10.462 3.431 2.7901 0.6809 0.2408 +43955TIP3 H243473 9.664 10.407 3.327 -0.2676 -0.9820 -1.8014 +43956TIP3 OH243474 0.143 6.376 21.899 -0.0263 0.6870 0.0901 +43956TIP3 H143475 0.116 6.337 21.816 0.5980 -0.1635 0.2695 +43956TIP3 H243476 0.223 6.329 21.923 0.5080 1.7942 0.5493 +43957TIP3 OH243477 8.015 0.515 22.727 -0.1415 0.0001 0.7538 +43957TIP3 H143478 7.980 0.428 22.707 1.0521 -0.2804 -0.2586 +43957TIP3 H243479 8.064 0.503 22.808 0.7968 -0.5237 0.1371 +43958TIP3 OH243480 2.486 9.295 3.326 0.1588 0.3401 0.0610 +43958TIP3 H143481 2.413 9.320 3.383 -1.0402 -1.1540 -0.7205 +43958TIP3 H243482 2.488 9.364 3.259 0.2540 1.0288 0.7654 +43959TIP3 OH243483 9.044 11.268 23.415 0.4065 -0.4693 -0.4719 +43959TIP3 H143484 9.057 11.210 23.340 1.0646 1.1518 -1.6748 +43959TIP3 H243485 9.131 11.281 23.451 0.3890 0.3356 -0.6872 +43960TIP3 OH243486 4.567 4.862 19.907 0.2612 -0.3289 0.3146 +43960TIP3 H143487 4.494 4.807 19.937 0.2787 -0.4017 0.2233 +43960TIP3 H243488 4.608 4.810 19.838 -0.9247 0.6362 -1.1792 +43961TIP3 OH243489 5.353 0.074 3.191 -0.2950 0.2860 -0.6844 +43961TIP3 H143490 5.433 0.040 3.149 -0.3051 0.1411 -0.5897 +43961TIP3 H243491 5.315 0.133 3.126 -0.4258 -0.1007 -0.9684 +43962TIP3 OH243492 5.604 8.369 21.395 0.0575 -0.3106 0.2630 +43962TIP3 H143493 5.675 8.433 21.396 0.2834 -0.3524 -2.7156 +43962TIP3 H243494 5.647 8.286 21.377 -0.5629 -0.6988 0.5263 +43963TIP3 OH243495 5.502 9.125 2.676 0.2998 0.2224 -0.4939 +43963TIP3 H143496 5.561 9.189 2.716 1.5398 -1.9597 1.3466 +43963TIP3 H243497 5.555 9.047 2.662 -1.7338 -1.3186 -0.2212 +43964TIP3 OH243498 9.868 3.035 23.250 0.0616 -0.4754 0.3322 +43964TIP3 H143499 9.851 3.107 23.311 -0.5427 2.0137 -2.5073 +43964TIP3 H243500 9.784 2.992 23.238 0.0545 -0.5910 0.7966 +43965TIP3 OH243501 0.893 11.055 21.145 -0.1261 -0.2833 0.3567 +43965TIP3 H143502 0.804 11.058 21.179 -0.3208 -0.2178 -0.1452 +43965TIP3 H243503 0.902 11.136 21.094 0.1892 -0.3314 0.3349 +43966TIP3 OH243504 4.252 10.856 0.418 -0.2537 -0.2220 -0.3009 +43966TIP3 H143505 4.272 10.949 0.427 -1.1740 -0.0834 0.4126 +43966TIP3 H243506 4.215 10.847 0.330 1.1081 -0.1665 -0.9058 +43967TIP3 OH243507 11.038 5.075 20.819 -0.1684 0.0932 0.0376 +43967TIP3 H143508 11.133 5.088 20.824 -0.3426 1.0829 1.3536 +43967TIP3 H243509 11.025 5.021 20.742 1.4527 0.1532 -0.3059 +43968TIP3 OH243510 0.816 3.119 22.488 -0.9408 -0.1773 0.3096 +43968TIP3 H143511 0.854 3.074 22.413 1.0507 -0.1519 1.2487 +43968TIP3 H243512 0.729 3.146 22.458 0.3897 1.3384 -2.6033 +43969TIP3 OH243513 1.326 8.891 4.004 0.1312 -0.3021 -0.2561 +43969TIP3 H143514 1.306 8.964 4.064 0.0557 0.8063 -1.5790 +43969TIP3 H243515 1.252 8.832 4.013 0.7721 -0.8845 1.7616 +43970TIP3 OH243516 8.820 0.766 22.462 0.0267 0.7637 -0.4250 +43970TIP3 H143517 8.915 0.776 22.467 -0.0579 1.2532 0.2690 +43970TIP3 H243518 8.806 0.671 22.463 0.5520 0.6485 -1.6286 +43971TIP3 OH243519 5.213 11.588 0.191 0.1080 0.3841 0.1683 +43971TIP3 H143520 5.201 11.572 0.098 1.1146 3.0877 -0.5116 +43971TIP3 H243521 5.289 11.535 0.215 0.1864 0.1031 -0.6622 +43972TIP3 OH243522 10.905 1.099 2.446 0.2990 0.2609 0.3683 +43972TIP3 H143523 10.816 1.127 2.468 0.2618 0.0827 0.4470 +43972TIP3 H243524 10.950 1.180 2.420 0.0976 0.3430 0.2702 +43973TIP3 OH243525 8.682 1.882 0.968 0.2151 -0.3939 -0.3073 +43973TIP3 H143526 8.758 1.904 1.022 -1.3956 3.8512 0.6794 +43973TIP3 H243527 8.625 1.830 1.025 -0.2070 1.6234 1.2316 +43974TIP3 OH243528 0.337 7.291 0.854 0.1293 -0.0822 0.2543 +43974TIP3 H143529 0.281 7.358 0.893 1.2548 2.5275 -2.2134 +43974TIP3 H243530 0.289 7.262 0.776 1.1486 0.5133 -0.6270 +43975TIP3 OH243531 11.239 1.610 21.674 0.0321 -0.0292 0.2209 +43975TIP3 H143532 11.169 1.622 21.737 -0.3322 -0.6828 -0.0477 +43975TIP3 H243533 11.234 1.686 21.616 -0.4891 -0.1071 0.1657 +43976TIP3 OH243534 1.106 2.309 2.393 -0.4045 -0.3663 -0.2078 +43976TIP3 H143535 1.173 2.262 2.344 1.5253 2.1497 -0.2239 +43976TIP3 H243536 1.075 2.247 2.459 2.2660 -1.5357 0.0631 +43977TIP3 OH243537 0.491 7.699 0.166 -0.3095 -0.1399 -0.0188 +43977TIP3 H143538 0.434 7.692 0.089 -1.7821 -0.8077 1.0770 +43977TIP3 H243539 0.434 7.676 0.239 0.6877 1.7135 1.4272 +43978TIP3 OH243540 6.934 11.374 0.486 0.1324 -0.2244 -0.7957 +43978TIP3 H143541 6.985 11.308 0.534 0.5661 1.1177 0.6559 +43978TIP3 H243542 6.978 11.381 0.401 2.4303 0.8851 0.3975 +43979TIP3 OH243543 7.549 9.260 0.065 -0.3246 0.0555 -0.4574 +43979TIP3 H143544 7.572 9.333 0.122 -0.0935 0.4465 -1.0471 +43979TIP3 H243545 7.465 9.229 0.098 -0.0848 0.1278 0.2393 +43980TIP3 OH243546 0.724 9.351 0.387 0.5246 0.2778 -0.7233 +43980TIP3 H143547 0.634 9.370 0.364 0.8027 1.8897 -0.6246 +43980TIP3 H243548 0.756 9.431 0.429 1.9185 -0.3462 -0.4992 +43981TIP3 OH243549 6.801 5.773 0.385 -0.0530 -0.0062 0.8140 +43981TIP3 H143550 6.799 5.820 0.302 -0.8213 2.1258 1.9797 +43981TIP3 H243551 6.888 5.792 0.421 0.5704 -1.5396 0.2265 +43982TIP3 OH243552 8.323 1.299 1.913 -0.0249 -0.2093 -0.5181 +43982TIP3 H143553 8.273 1.306 1.995 3.1326 0.0833 1.5527 +43982TIP3 H243554 8.363 1.213 1.916 0.9720 0.2124 -1.2467 +43983TIP3 OH243555 10.484 10.869 3.743 0.4074 -0.1830 0.3503 +43983TIP3 H143556 10.533 10.862 3.825 1.4122 0.0928 -0.2080 +43983TIP3 H243557 10.432 10.948 3.752 -0.6696 -0.9722 1.3180 +43984TIP3 OH243558 3.537 6.952 0.462 0.0865 0.1088 -0.2470 +43984TIP3 H143559 3.502 7.033 0.500 0.4322 -0.1617 0.6826 +43984TIP3 H243560 3.468 6.887 0.476 0.2991 -0.0409 0.1097 +43985TIP3 OH243561 11.179 7.147 23.325 -0.4365 -0.6422 -0.0040 +43985TIP3 H143562 11.122 7.070 23.332 -1.6462 0.2476 0.3048 +43985TIP3 H243563 11.154 7.187 23.242 -1.7767 0.8870 1.0856 +43986TIP3 OH243564 6.223 11.440 2.174 -0.0662 -0.2269 -0.3881 +43986TIP3 H143565 6.179 11.433 2.089 -2.4699 -1.5157 0.8456 +43986TIP3 H243566 6.160 11.488 2.229 0.9731 -0.3257 0.9407 +43987TIP3 OH243567 3.971 6.628 3.047 0.4062 0.4086 -0.4081 +43987TIP3 H143568 4.026 6.703 3.024 -1.0892 2.3549 1.8954 +43987TIP3 H243569 4.018 6.586 3.119 0.9794 -0.6428 -1.3538 +43988TIP3 OH243570 6.765 6.966 3.792 0.2798 0.0269 -0.0002 +43988TIP3 H143571 6.818 7.042 3.769 1.3219 -0.1404 1.6649 +43988TIP3 H243572 6.828 6.894 3.796 -0.5746 -0.7973 -0.8387 +43989TIP3 OH243573 9.621 3.884 21.174 0.1482 -0.3714 0.4187 +43989TIP3 H143574 9.660 3.895 21.087 -0.6332 0.8907 0.1891 +43989TIP3 H243575 9.546 3.826 21.160 0.8875 -1.3738 0.5386 +43990TIP3 OH243576 8.132 0.482 21.895 0.3906 0.1154 -1.0480 +43990TIP3 H143577 8.090 0.444 21.972 -0.4136 0.6928 -1.1959 +43990TIP3 H243578 8.170 0.564 21.926 -0.2579 0.5351 -1.3338 +43991TIP3 OH243579 9.716 8.027 0.524 0.2143 0.1014 0.2290 +43991TIP3 H143580 9.778 8.063 0.587 0.1111 -1.0337 0.9940 +43991TIP3 H243581 9.631 8.064 0.551 0.3817 0.7901 -0.1609 +43992TIP3 OH243582 3.511 11.418 18.755 -0.2214 -0.6880 -0.6943 +43992TIP3 H143583 3.534 11.387 18.842 0.6688 -0.6245 -0.8959 +43992TIP3 H243584 3.518 11.341 18.699 0.0958 -0.5375 -0.8628 +43993TIP3 OH243585 1.197 9.435 21.462 0.1572 -0.3342 0.3104 +43993TIP3 H143586 1.143 9.426 21.384 0.5070 1.2849 -0.1520 +43993TIP3 H243587 1.285 9.410 21.434 0.1913 -0.2241 0.3206 +43994TIP3 OH243588 8.193 3.189 21.735 -0.0184 -0.2771 -0.2739 +43994TIP3 H143589 8.227 3.185 21.824 0.8268 -0.5414 -0.6050 +43994TIP3 H243590 8.101 3.164 21.744 0.0082 -0.1206 0.5444 +43995TIP3 OH243591 7.142 9.410 0.108 -0.1684 0.1064 0.2250 +43995TIP3 H143592 7.067 9.440 0.159 -1.5009 -0.1625 -1.5117 +43995TIP3 H243593 7.150 9.473 0.038 -0.2783 -1.1567 -0.9678 +43996TIP3 OH243594 8.279 10.496 23.162 0.0433 0.1767 -0.3025 +43996TIP3 H143595 8.255 10.584 23.193 1.6042 0.5704 -0.1506 +43996TIP3 H243596 8.260 10.438 23.236 -1.8599 0.2089 -0.7068 +43997TIP3 OH243597 7.755 9.196 21.878 0.0323 0.1321 -0.2209 +43997TIP3 H143598 7.772 9.186 21.784 1.0756 1.7106 -0.2376 +43997TIP3 H243599 7.808 9.127 21.919 0.8105 0.4130 -0.7200 +43998TIP3 OH243600 0.225 3.724 0.576 0.4047 0.5728 0.1661 +43998TIP3 H143601 0.223 3.820 0.577 1.7666 0.6191 1.0287 +43998TIP3 H243602 0.155 3.698 0.637 1.4054 1.0909 1.5961 +43999TIP3 OH243603 2.901 9.000 3.903 0.0489 -0.5121 -0.2976 +43999TIP3 H143604 2.856 8.977 3.985 1.7649 1.1926 1.2319 +43999TIP3 H243605 2.926 9.092 3.915 2.4346 -0.8988 -1.7161 +44000TIP3 OH243606 11.181 6.813 22.751 0.4478 0.2494 0.0376 +44000TIP3 H143607 11.208 6.852 22.669 -0.7835 -0.6589 -0.8395 +44000TIP3 H243608 11.086 6.828 22.755 0.3797 -0.3204 0.9631 +44001TIP3 OH243609 9.088 5.977 20.066 0.0346 0.5979 0.2132 +44001TIP3 H143610 9.086 5.964 19.971 0.8244 1.3041 0.0915 +44001TIP3 H243611 9.081 5.889 20.102 -0.8595 0.3598 -0.4802 +44002TIP3 OH243612 5.045 9.492 0.185 -0.2193 -0.5268 0.5433 +44002TIP3 H143613 5.033 9.583 0.160 0.7766 -0.8370 -1.2116 +44002TIP3 H243614 5.015 9.488 0.276 -0.7269 1.4281 0.5046 +44003TIP3 OH243615 4.371 1.291 2.844 -0.1402 -0.2019 -0.2039 +44003TIP3 H143616 4.351 1.197 2.850 -1.3885 -0.3170 -3.9181 +44003TIP3 H243617 4.291 1.334 2.875 1.0731 -0.1419 3.3370 +44004TIP3 OH243618 11.291 3.344 2.393 0.4388 0.0821 -0.3272 +44004TIP3 H143619 11.270 3.423 2.342 1.4696 0.9974 0.6023 +44004TIP3 H243620 11.356 3.298 2.340 -1.1911 -0.9387 -1.5495 +44005TIP3 OH243621 3.277 7.233 19.661 0.0992 -0.2706 -0.2852 +44005TIP3 H143622 3.308 7.241 19.571 0.8968 1.5091 0.1026 +44005TIP3 H243623 3.352 7.257 19.715 -0.5619 -0.6482 0.8333 +44006TIP3 OH243624 3.009 4.064 1.151 0.0182 0.1102 -0.1335 +44006TIP3 H143625 3.058 4.055 1.232 0.9539 -0.4177 -0.7483 +44006TIP3 H243626 3.068 4.110 1.091 -1.0900 1.5796 -0.1675 +44007TIP3 OH243627 5.190 2.615 0.546 -0.1829 -0.3280 0.6536 +44007TIP3 H143628 5.105 2.575 0.528 0.6038 -2.0345 0.5478 +44007TIP3 H243629 5.250 2.541 0.556 1.8526 0.8267 -1.9412 +44008TIP3 OH243630 0.558 2.577 0.936 0.4579 0.2988 0.7688 +44008TIP3 H143631 0.497 2.622 0.877 -0.5639 -0.9794 0.8116 +44008TIP3 H243632 0.586 2.645 0.998 -1.0125 0.9042 0.8067 +44009TIP3 OH243633 7.175 9.227 3.912 -0.2156 -0.0252 -0.0204 +44009TIP3 H143634 7.257 9.251 3.956 0.2506 -0.4851 -0.6289 +44009TIP3 H243635 7.106 9.259 3.971 0.2712 -3.9938 3.1780 +44010TIP3 OH243636 1.635 7.870 4.242 -0.3355 0.0325 -0.1511 +44010TIP3 H143637 1.540 7.871 4.250 -0.7282 2.0670 -3.1504 +44010TIP3 H243638 1.662 7.960 4.261 0.9712 -0.4397 0.3452 +44011TIP3 OH243639 9.369 2.935 2.405 -0.2429 0.0268 0.1954 +44011TIP3 H143640 9.347 2.845 2.430 -1.0603 -0.1712 -1.1423 +44011TIP3 H243641 9.416 2.970 2.481 1.8079 -2.1371 0.0695 +44012TIP3 OH243642 11.554 11.240 2.823 0.0199 -0.4894 0.3461 +44012TIP3 H143643 11.649 11.241 2.831 0.0755 -3.7927 1.3823 +44012TIP3 H243644 11.535 11.310 2.760 3.1067 0.1119 -0.0826 +44013TIP3 OH243645 0.819 10.601 22.455 -0.8553 -0.0453 -0.8007 +44013TIP3 H143646 0.736 10.599 22.502 -0.7400 -0.4935 -0.6109 +44013TIP3 H243647 0.819 10.522 22.401 -0.5289 -0.0807 -0.7518 +44014TIP3 OH243648 7.288 9.548 1.290 -0.6251 0.6633 -0.4136 +44014TIP3 H143649 7.326 9.476 1.239 -1.9975 -0.1273 -0.3529 +44014TIP3 H243650 7.282 9.514 1.379 0.6383 1.6135 0.0633 +44015TIP3 OH243651 3.925 4.546 1.083 -0.2849 -0.0364 0.0579 +44015TIP3 H143652 3.889 4.464 1.049 -0.1988 -0.1580 0.2604 +44015TIP3 H243653 3.854 4.609 1.070 -0.6865 -0.3416 0.7273 +44016TIP3 OH243654 10.310 7.522 23.091 0.1106 -0.2723 0.2616 +44016TIP3 H143655 10.375 7.567 23.038 1.1479 0.2709 1.9115 +44016TIP3 H243656 10.361 7.470 23.153 -0.9975 -0.0190 1.4459 +44017TIP3 OH243657 6.430 5.939 21.421 0.0737 0.4177 -0.8026 +44017TIP3 H143658 6.443 5.857 21.373 1.2126 -0.1574 0.4494 +44017TIP3 H243659 6.409 6.003 21.352 2.0540 -0.2872 -2.1434 +44018TIP3 OH243660 4.134 5.321 0.084 0.6328 -0.4623 0.2228 +44018TIP3 H143661 4.174 5.331 -0.003 -2.4042 -0.9664 -1.3533 +44018TIP3 H243662 4.125 5.411 0.116 1.4833 -0.2553 -0.0672 +44019TIP3 OH243663 5.499 8.919 22.979 -0.6442 -0.3451 0.1474 +44019TIP3 H143664 5.411 8.913 23.018 0.3012 -1.1337 2.2831 +44019TIP3 H243665 5.542 8.837 23.003 -0.3470 -1.5610 -3.7510 +44020TIP3 OH243666 8.345 4.199 21.984 0.2137 -0.2894 0.1795 +44020TIP3 H143667 8.354 4.294 21.990 0.9543 -0.3871 0.7695 +44020TIP3 H243668 8.313 4.172 22.070 -1.6168 -0.4176 -0.5062 +44021TIP3 OH243669 9.300 11.364 22.718 0.0804 0.5837 0.0350 +44021TIP3 H143670 9.374 11.425 22.723 0.4361 0.0442 2.5800 +44021TIP3 H243671 9.331 11.295 22.658 0.4193 1.8556 -1.3166 +44022TIP3 OH243672 7.148 11.023 22.472 -0.1170 0.2023 0.4036 +44022TIP3 H143673 7.052 11.030 22.467 -0.1136 0.4948 0.6885 +44022TIP3 H243674 7.179 11.106 22.436 0.0504 -0.1451 -0.2797 +44023TIP3 OH243675 7.915 0.242 1.836 0.1486 -0.4502 0.0579 +44023TIP3 H143676 7.916 0.170 1.773 1.1996 0.7439 -1.3434 +44023TIP3 H243677 7.823 0.271 1.837 -0.1694 -1.4385 0.2192 +44024TIP3 OH243678 2.662 0.341 22.424 0.0416 -0.4165 -0.1072 +44024TIP3 H143679 2.615 0.416 22.389 -1.8566 -0.8628 1.3528 +44024TIP3 H243680 2.594 0.278 22.447 1.2435 -0.8655 2.6411 +44025TIP3 OH243681 0.782 5.153 19.423 -0.2818 -0.4391 -0.2621 +44025TIP3 H143682 0.771 5.063 19.392 -0.9950 -0.9678 1.4151 +44025TIP3 H243683 0.822 5.199 19.349 1.9280 -2.5726 -0.5254 +44026TIP3 OH243684 3.936 4.845 22.667 0.6090 -0.0413 0.1291 +44026TIP3 H143685 3.934 4.928 22.620 0.3100 -0.3543 -0.4296 +44026TIP3 H243686 3.983 4.864 22.748 0.7004 0.6272 -0.0739 +44027TIP3 OH243687 5.898 2.524 23.068 0.7646 -0.2101 -0.0500 +44027TIP3 H143688 5.835 2.454 23.050 -0.5575 0.9457 -0.1127 +44027TIP3 H243689 5.956 2.488 23.135 1.7896 -2.2887 -1.9377 +44028TIP3 OH243690 4.017 3.304 1.058 -0.0101 0.4149 -0.6776 +44028TIP3 H143691 3.964 3.228 1.036 0.0837 0.5814 -1.4893 +44028TIP3 H243692 3.965 3.351 1.124 -0.8221 0.5126 -1.3778 +44029TIP3 OH243693 2.465 5.121 19.902 -0.7013 -0.6485 -0.0681 +44029TIP3 H143694 2.506 5.202 19.931 -1.4946 0.1401 -1.0728 +44029TIP3 H243695 2.503 5.054 19.958 0.3161 0.3449 0.4779 +44030TIP3 OH243696 4.921 8.275 2.527 -0.7687 -0.3833 -0.1823 +44030TIP3 H143697 4.916 8.179 2.528 -1.2852 -0.3554 0.0962 +44030TIP3 H243698 4.852 8.302 2.467 -0.6538 -0.1809 -0.2229 +44031TIP3 OH243699 6.747 0.796 3.117 0.1020 -0.1256 0.1363 +44031TIP3 H143700 6.784 0.816 3.203 -0.0343 -2.4813 0.8076 +44031TIP3 H243701 6.761 0.876 3.066 0.2337 1.3279 2.3061 +44032TIP3 OH243702 3.300 10.863 20.362 0.0557 -0.0749 -0.3008 +44032TIP3 H143703 3.303 10.845 20.268 1.3302 -5.3994 0.4547 +44032TIP3 H243704 3.392 10.869 20.388 -0.1462 -1.7765 0.9459 +44033TIP3 OH243705 10.031 2.917 0.193 0.5530 -0.1837 0.3055 +44033TIP3 H143706 9.976 2.878 0.261 1.7066 -0.9116 0.8560 +44033TIP3 H243707 9.977 2.915 0.114 0.2258 -2.1031 0.5218 +44034TIP3 OH243708 7.904 9.229 19.825 0.1213 0.0516 -0.0998 +44034TIP3 H143709 7.959 9.207 19.750 0.3103 0.4486 -0.0829 +44034TIP3 H243710 7.818 9.245 19.787 0.3051 0.6341 -0.2902 +44035TIP3 OH243711 2.416 10.540 2.996 -0.3868 0.2956 0.0686 +44035TIP3 H143712 2.423 10.631 3.024 0.6124 0.6007 -1.0833 +44035TIP3 H243713 2.331 10.534 2.954 -0.8618 0.4390 0.9757 +44036TIP3 OH243714 5.659 10.237 23.390 -0.2217 -0.5017 0.2624 +44036TIP3 H143715 5.721 10.306 23.416 0.6761 -1.6302 1.2602 +44036TIP3 H243716 5.715 10.169 23.351 -1.1993 -0.2566 -1.6964 +44037TIP3 OH243717 1.800 10.180 6.909 0.2891 0.1048 0.8248 +44037TIP3 H143718 1.739 10.128 6.855 1.1773 0.4226 -0.5233 +44037TIP3 H243719 1.754 10.262 6.924 0.1810 0.1663 0.1993 +44038TIP3 OH243720 0.977 4.614 4.104 -0.4956 -0.0967 -0.0024 +44038TIP3 H143721 0.991 4.584 4.015 -0.6883 -1.2814 0.3561 +44038TIP3 H243722 0.933 4.542 4.148 2.0651 -0.6888 1.8390 +44039TIP3 OH243723 1.255 3.200 21.694 -0.0788 -0.7695 -0.0085 +44039TIP3 H143724 1.287 3.216 21.782 0.7022 1.3079 -0.6260 +44039TIP3 H243725 1.179 3.258 21.684 1.5852 1.2861 -1.6248 +44040TIP3 OH243726 4.607 8.057 2.821 0.5562 -0.3889 0.1519 +44040TIP3 H143727 4.566 8.141 2.804 1.7354 0.0930 -0.4485 +44040TIP3 H243728 4.701 8.075 2.822 0.8534 -1.7336 -0.2839 +44041TIP3 OH243729 2.802 5.328 21.742 0.0669 0.0230 0.1212 +44041TIP3 H143730 2.711 5.296 21.735 -0.1831 0.7255 0.0973 +44041TIP3 H243731 2.794 5.414 21.782 0.7582 -0.0419 0.4093 +44042TIP3 OH243732 0.522 3.769 3.962 0.4794 -0.2815 0.1133 +44042TIP3 H143733 0.576 3.848 3.955 0.6493 -0.3735 0.3606 +44042TIP3 H243734 0.512 3.740 3.871 -1.0581 0.9932 -0.1658 +44043TIP3 OH243735 1.332 10.220 22.388 -0.4901 0.7714 0.4164 +44043TIP3 H143736 1.334 10.312 22.415 0.5197 0.6540 0.8048 +44043TIP3 H243737 1.268 10.217 22.317 0.4980 2.0501 -0.5758 +44044TIP3 OH243738 5.334 2.704 2.709 -0.5932 -0.1412 -0.1595 +44044TIP3 H143739 5.328 2.611 2.689 3.1736 -0.8694 1.1941 +44044TIP3 H243740 5.265 2.719 2.774 -1.7215 -1.7679 -0.9056 +44045TIP3 OH243741 10.059 7.237 19.476 0.3378 0.0108 0.1968 +44045TIP3 H143742 10.051 7.298 19.402 -1.7530 -1.1391 -0.6084 +44045TIP3 H243743 10.000 7.272 19.542 0.0274 -0.5025 0.1940 +44046TIP3 OH243744 3.385 1.905 2.489 -0.0969 0.2778 -0.4044 +44046TIP3 H143745 3.347 1.822 2.459 -1.5238 0.9444 -0.5472 +44046TIP3 H243746 3.461 1.919 2.433 -0.0211 -0.7898 -0.5778 +44047TIP3 OH243747 8.104 0.172 21.548 -0.0318 0.0822 -0.5005 +44047TIP3 H143748 8.112 0.080 21.574 -2.1408 0.0145 0.1560 +44047TIP3 H243749 8.179 0.215 21.589 1.3292 -1.3970 -1.2979 +44048TIP3 OH243750 4.353 7.167 20.828 0.6521 0.1187 0.5217 +44048TIP3 H143751 4.369 7.102 20.760 -2.0015 -2.0975 1.8550 +44048TIP3 H243752 4.430 7.162 20.884 0.2306 -2.5121 0.9953 +44049TIP3 OH243753 5.555 8.076 3.450 -0.4870 0.6439 -0.3459 +44049TIP3 H143754 5.483 8.012 3.455 0.1836 -0.0246 1.8076 +44049TIP3 H243755 5.516 8.153 3.410 -1.8698 -0.3780 -1.0636 +44050TIP3 OH243756 7.700 1.549 19.698 0.4116 -0.4157 -0.1740 +44050TIP3 H143757 7.623 1.555 19.642 -0.6173 -0.6851 1.1480 +44050TIP3 H243758 7.757 1.620 19.670 -0.3535 -0.1663 -1.1283 +44051TIP3 OH243759 0.463 6.543 2.163 0.0188 0.0758 -0.0702 +44051TIP3 H143760 0.466 6.553 2.068 -2.0771 0.0990 -0.1880 +44051TIP3 H243761 0.466 6.448 2.178 -0.9335 0.0050 -0.2622 +44052TIP3 OH243762 7.958 5.292 2.230 0.0657 0.6024 -0.4029 +44052TIP3 H143763 8.026 5.293 2.163 -0.6169 -2.7804 -1.3769 +44052TIP3 H243764 8.004 5.306 2.312 2.0057 -1.3946 -1.0494 +44053TIP3 OH243765 10.555 2.184 22.990 0.1905 -0.7329 0.9956 +44053TIP3 H143766 10.557 2.094 23.024 1.7977 -0.6445 1.2229 +44053TIP3 H243767 10.638 2.222 23.020 -0.6341 0.9600 1.2434 +44054TIP3 OH243768 11.035 9.996 22.364 0.0441 0.3370 -0.1462 +44054TIP3 H143769 10.974 9.941 22.414 0.1315 -0.2095 -0.6242 +44054TIP3 H243770 11.102 10.022 22.427 -0.2556 0.2734 0.1958 +44055TIP3 OH243771 0.087 5.966 1.851 0.7639 0.5407 -0.1214 +44055TIP3 H143772 0.176 5.933 1.838 0.9709 1.1530 -0.3009 +44055TIP3 H243773 0.046 5.959 1.765 -0.5071 -2.9448 0.6293 +44056TIP3 OH243774 2.656 6.508 21.049 0.0784 0.3591 0.4818 +44056TIP3 H143775 2.711 6.430 21.040 -1.1002 -0.4645 0.2791 +44056TIP3 H243776 2.571 6.475 21.079 -0.4173 1.5743 0.4859 +44057TIP3 OH243777 7.445 11.016 2.889 -0.3329 -0.2288 -0.3872 +44057TIP3 H143778 7.525 11.038 2.937 -0.4246 -0.3735 -0.1642 +44057TIP3 H243779 7.466 11.034 2.797 -0.1264 -0.0313 -0.3040 +44058TIP3 OH243780 2.365 5.859 21.360 -0.0950 -0.2976 0.8004 +44058TIP3 H143781 2.288 5.892 21.406 0.6225 2.3237 0.2751 +44058TIP3 H243782 2.436 5.870 21.423 0.1202 -1.2118 0.7247 +44059TIP3 OH243783 2.615 9.146 0.766 -0.0531 0.1319 -0.5425 +44059TIP3 H143784 2.698 9.165 0.809 -0.3717 1.1926 -0.3573 +44059TIP3 H243785 2.639 9.113 0.680 0.5585 -0.0519 -0.3081 +44060TIP3 OH243786 5.787 11.243 21.862 -0.3933 -0.3535 0.1038 +44060TIP3 H143787 5.868 11.200 21.834 0.6055 0.8200 1.0998 +44060TIP3 H243788 5.744 11.178 21.919 1.7571 0.3265 2.7014 +44061TIP3 OH243789 10.022 10.195 20.169 0.3033 0.0008 -0.2031 +44061TIP3 H143790 10.058 10.264 20.112 -1.4388 0.1767 -1.1590 +44061TIP3 H243791 9.975 10.242 20.238 1.4914 -0.2317 0.7957 +44062TIP3 OH243792 5.660 0.226 0.560 0.2406 0.4974 -0.2024 +44062TIP3 H143793 5.646 0.140 0.599 0.3027 0.2186 -0.8008 +44062TIP3 H243794 5.632 0.217 0.469 2.4510 0.4311 -0.9290 +44063TIP3 OH243795 4.464 6.943 20.215 0.2303 0.3832 -0.0324 +44063TIP3 H143796 4.515 6.878 20.264 -0.5866 -0.2928 -0.0515 +44063TIP3 H243797 4.467 7.022 20.269 0.8883 0.2084 0.1970 +44064TIP3 OH243798 11.048 8.673 21.671 0.0034 0.3851 -0.6661 +44064TIP3 H143799 10.992 8.724 21.730 0.5512 0.6627 -0.3846 +44064TIP3 H243800 11.108 8.626 21.730 0.8054 0.9583 -1.0187 +44065TIP3 OH243801 7.875 2.384 3.702 0.6778 -0.6971 0.3245 +44065TIP3 H143802 7.952 2.330 3.684 1.7847 0.8968 -0.0334 +44065TIP3 H243803 7.870 2.444 3.628 -2.3586 -2.2316 -0.8329 +44066TIP3 OH243804 8.026 9.738 20.936 0.1517 0.5742 0.2401 +44066TIP3 H143805 7.995 9.663 20.884 1.3846 -0.1339 0.4909 +44066TIP3 H243806 7.958 9.805 20.924 -0.2010 -0.0109 -1.2617 +44067TIP3 OH243807 5.569 0.599 3.903 0.9864 0.0152 0.0937 +44067TIP3 H143808 5.583 0.644 3.820 -1.3545 0.6993 0.0022 +44067TIP3 H243809 5.585 0.507 3.884 0.1868 0.1203 -1.2018 +44068TIP3 OH243810 4.500 2.457 1.094 -0.7374 -0.1977 -0.1055 +44068TIP3 H143811 4.522 2.534 1.043 -1.2370 0.6165 0.8671 +44068TIP3 H243812 4.404 2.458 1.099 -0.7014 -0.1997 0.8978 +44069TIP3 OH243813 4.961 8.629 23.479 0.8744 -0.1525 -0.3697 +44069TIP3 H143814 4.900 8.685 23.432 0.0932 -0.0919 0.7003 +44069TIP3 H243815 4.986 8.563 23.414 -2.6150 -1.9801 -0.1015 +44070TIP3 OH243816 5.073 7.788 23.193 0.3745 -0.2369 -0.3893 +44070TIP3 H143817 5.030 7.873 23.177 0.4186 -0.3213 -0.9716 +44070TIP3 H243818 5.023 7.750 23.264 0.9417 0.6912 0.5333 +44071TIP3 OH243819 5.326 8.184 1.473 -0.2151 0.1021 0.1162 +44071TIP3 H143820 5.276 8.255 1.433 0.2529 0.4497 0.1504 +44071TIP3 H243821 5.289 8.105 1.433 0.8691 0.4732 -1.7467 +44072TIP3 OH243822 10.005 1.643 19.213 -0.6965 0.9234 -0.1896 +44072TIP3 H143823 10.053 1.716 19.174 0.7046 -0.1276 -0.5066 +44072TIP3 H243824 9.925 1.637 19.161 0.0101 1.0918 -1.3278 +44073TIP3 OH243825 6.222 4.046 0.647 0.1718 0.0158 -0.1789 +44073TIP3 H143826 6.164 3.995 0.703 1.5652 -3.4503 -1.6141 +44073TIP3 H243827 6.193 4.025 0.558 0.2668 2.5557 -0.8730 +44074TIP3 OH243828 2.137 7.572 0.232 0.0938 0.6663 -0.4520 +44074TIP3 H143829 2.215 7.543 0.280 0.7408 1.0987 -1.2154 +44074TIP3 H243830 2.116 7.499 0.174 0.5333 0.9258 -0.9503 +44075TIP3 OH243831 9.524 10.313 22.257 -0.0155 -0.3392 0.3344 +44075TIP3 H143832 9.452 10.311 22.320 0.5480 -1.6397 0.9937 +44075TIP3 H243833 9.482 10.332 22.173 -1.2616 -1.8125 0.5730 +44076TIP3 OH243834 2.207 1.398 3.552 -0.1759 0.4528 0.0364 +44076TIP3 H143835 2.164 1.483 3.551 2.3052 1.8178 -1.8715 +44076TIP3 H243836 2.291 1.414 3.596 0.3716 -0.9869 -0.4250 +44077TIP3 OH243837 2.057 10.015 21.356 -0.3934 -0.2065 -0.6556 +44077TIP3 H143838 2.028 10.010 21.447 -0.9915 -0.9009 -0.8821 +44077TIP3 H243839 2.124 9.947 21.348 -1.3444 -1.1224 -1.0895 +44078TIP3 OH243840 7.526 7.507 1.633 -0.0757 0.1515 0.0571 +44078TIP3 H143841 7.549 7.491 1.541 0.4501 -0.0309 0.2182 +44078TIP3 H243842 7.458 7.575 1.629 0.6578 0.8804 -0.4261 +44079TIP3 OH243843 2.447 3.913 21.442 -0.3860 -0.0410 0.0045 +44079TIP3 H143844 2.409 3.903 21.529 -1.3873 -1.6981 -0.5882 +44079TIP3 H243845 2.427 4.004 21.418 -0.3418 0.3539 1.3727 +44080TIP3 OH243846 0.084 10.918 1.508 -0.7113 -0.6068 0.4972 +44080TIP3 H143847 0.007 10.971 1.525 -0.1880 0.5538 -0.5508 +44080TIP3 H243848 0.083 10.904 1.413 0.3116 -0.6545 0.4814 +44081TIP3 OH243849 0.785 5.644 20.350 0.1804 0.6140 0.2387 +44081TIP3 H143850 0.782 5.740 20.341 0.9162 0.5839 -0.3748 +44081TIP3 H243851 0.763 5.629 20.442 1.6344 1.4803 0.7665 +44082TIP3 OH243852 7.636 3.740 -0.024 -0.3032 0.0585 0.0398 +44082TIP3 H143853 7.720 3.724 0.019 -0.8792 0.0952 1.2352 +44082TIP3 H243854 7.574 3.683 0.022 -1.0393 0.4436 -0.4457 +44083TIP3 OH243855 6.963 2.726 21.218 -0.1247 0.2807 0.3127 +44083TIP3 H143856 6.916 2.788 21.273 0.0830 0.0567 0.7566 +44083TIP3 H243857 6.910 2.717 21.140 -1.4291 -0.8197 1.2663 +44084TIP3 OH243858 0.863 1.480 15.393 -0.2749 -0.1396 0.3136 +44084TIP3 H143859 0.890 1.569 15.416 -1.4214 0.6206 -1.0721 +44084TIP3 H243860 0.936 1.425 15.420 0.5886 1.2460 0.9447 +44085TIP3 OH243861 2.638 5.534 20.705 -0.1836 0.2668 -0.6552 +44085TIP3 H143862 2.562 5.563 20.755 1.4357 2.2858 0.8213 +44085TIP3 H243863 2.629 5.577 20.620 -0.3381 1.0723 -0.2354 +44086TIP3 OH243864 1.771 1.250 19.989 0.0911 -0.4499 -0.0078 +44086TIP3 H143865 1.677 1.266 19.991 -0.2488 -2.3301 0.2958 +44086TIP3 H243866 1.800 1.290 19.906 -0.8309 0.6983 0.1873 +44087TIP3 OH243867 8.280 9.912 0.177 -0.1677 0.7492 -0.0221 +44087TIP3 H143868 8.262 9.948 0.090 -0.1566 -0.8765 -0.7540 +44087TIP3 H243869 8.241 9.974 0.238 -0.4033 1.7997 -1.1953 +44088TIP3 OH243870 1.629 1.454 0.674 0.0761 0.1103 0.2646 +44088TIP3 H143871 1.712 1.441 0.719 0.4467 -0.1712 -0.4877 +44088TIP3 H243872 1.647 1.431 0.583 -0.2616 2.0655 -0.3579 +44089TIP3 OH243873 10.884 4.877 3.037 -0.1835 0.7336 -0.2788 +44089TIP3 H143874 10.873 4.917 2.950 0.2349 0.2881 -0.5409 +44089TIP3 H243875 10.876 4.951 3.098 0.2897 1.1759 -0.7372 +44090TIP3 OH243876 9.159 11.513 21.565 0.4014 -0.0809 0.3064 +44090TIP3 H143877 9.103 11.460 21.509 -1.4159 4.1590 -2.4364 +44090TIP3 H243878 9.112 11.517 21.649 0.1416 -1.8938 0.2917 +44091TIP3 OH243879 0.308 9.813 4.140 0.3746 -0.0218 0.0043 +44091TIP3 H143880 0.309 9.722 4.113 0.5670 -0.2014 0.6048 +44091TIP3 H243881 0.238 9.819 4.205 -2.2899 1.0830 -2.7407 +44092TIP3 OH243882 11.311 2.834 3.417 -0.2675 -0.2916 -0.3388 +44092TIP3 H143883 11.376 2.828 3.347 0.0413 -4.3686 0.0520 +44092TIP3 H243884 11.363 2.837 3.497 -0.5467 -1.2190 -0.1145 +44093TIP3 OH243885 4.606 9.924 3.211 0.8462 -0.0940 -0.0020 +44093TIP3 H143886 4.664 9.857 3.248 1.7068 1.1447 0.9734 +44093TIP3 H243887 4.533 9.928 3.273 0.8757 -0.0162 0.0280 +44094TIP3 OH243888 3.515 6.333 0.123 -0.2278 -0.1488 -0.1252 +44094TIP3 H143889 3.464 6.258 0.093 -1.1351 0.1319 0.6584 +44094TIP3 H243890 3.507 6.331 0.218 -1.0930 1.4906 -0.1277 +44095TIP3 OH243891 5.484 7.240 0.893 -0.2223 0.2769 -0.3603 +44095TIP3 H143892 5.502 7.306 0.826 0.2208 0.2229 -0.2982 +44095TIP3 H243893 5.558 7.246 0.953 1.1304 -1.9448 -1.6835 +44096TIP3 OH243894 9.727 6.893 20.121 -0.5420 0.2854 -0.3293 +44096TIP3 H143895 9.688 6.808 20.101 -0.5119 0.3886 -0.8449 +44096TIP3 H243896 9.815 6.872 20.152 -1.1843 0.0166 1.3908 +44097TIP3 OH243897 6.179 9.925 3.852 0.5033 -0.0700 -0.2307 +44097TIP3 H143898 6.150 9.851 3.905 -0.7140 0.6389 0.1218 +44097TIP3 H243899 6.266 9.945 3.884 0.6300 -0.9862 0.0437 +44098TIP3 OH243900 0.098 6.564 0.493 -0.4416 -0.1651 -0.4324 +44098TIP3 H143901 0.021 6.575 0.437 -0.0438 -0.9684 -1.1685 +44098TIP3 H243902 0.080 6.484 0.542 -0.9310 0.7116 0.8464 +44099TIP3 OH243903 4.985 0.242 0.652 -0.0914 -0.0265 -0.2343 +44099TIP3 H143904 4.915 0.302 0.678 -1.1932 -1.5054 0.3965 +44099TIP3 H243905 5.061 0.298 0.637 -1.5478 1.6929 -1.5237 +44100TIP3 OH243906 11.331 9.571 23.085 -0.3621 0.0413 0.0726 +44100TIP3 H143907 11.379 9.508 23.139 1.3004 0.1217 -1.2509 +44100TIP3 H243908 11.394 9.641 23.067 -1.5193 1.0349 -0.2877 +44101TIP3 OH243909 9.784 2.012 22.913 -0.2206 -0.3634 0.5886 +44101TIP3 H143910 9.802 1.919 22.927 -1.3645 -0.5944 0.6195 +44101TIP3 H243911 9.757 2.018 22.821 2.7881 0.4455 -0.3783 +44102TIP3 OH243912 3.683 5.436 21.047 -0.3508 -0.6355 -0.3503 +44102TIP3 H143913 3.750 5.373 21.071 0.2008 -0.7635 -2.0972 +44102TIP3 H243914 3.731 5.517 21.029 -1.0142 0.2162 1.5050 +44103TIP3 OH243915 2.528 1.964 3.797 -0.4318 -0.4260 0.0273 +44103TIP3 H143916 2.557 2.051 3.767 -1.0289 0.0070 0.6970 +44103TIP3 H243917 2.485 1.980 3.880 -0.6935 -1.3550 0.0804 +44104TIP3 OH243918 0.622 4.669 19.539 0.3830 0.1661 -0.1195 +44104TIP3 H143919 0.621 4.681 19.634 2.1223 0.5768 -0.1094 +44104TIP3 H243920 0.552 4.606 19.522 0.2686 -0.1886 1.4774 +44105TIP3 OH243921 2.552 1.914 2.691 0.4222 -0.2917 0.9009 +44105TIP3 H143922 2.525 1.822 2.700 1.6414 -0.5532 2.2862 +44105TIP3 H243923 2.620 1.913 2.625 -0.9244 -0.0420 -0.5596 +44106TIP3 OH243924 5.203 5.830 20.014 -0.2408 -0.3927 0.4344 +44106TIP3 H143925 5.121 5.782 20.029 -0.9316 0.6882 0.2693 +44106TIP3 H243926 5.201 5.901 20.078 0.1301 0.1693 -0.1648 +44107TIP3 OH243927 2.094 7.897 3.298 -0.0500 -0.3012 0.0363 +44107TIP3 H143928 2.003 7.868 3.301 -0.0096 -0.3850 0.4441 +44107TIP3 H243929 2.129 7.878 3.385 1.1871 -3.0260 -0.9205 +44108TIP3 OH243930 0.234 0.613 22.870 0.5156 0.1139 -0.6173 +44108TIP3 H143931 0.264 0.523 22.878 0.7876 -0.0285 -2.6636 +44108TIP3 H243932 0.141 0.605 22.845 0.7497 0.3514 -1.6163 +44109TIP3 OH243933 5.011 10.994 23.233 0.2123 -0.6450 -0.2797 +44109TIP3 H143934 4.954 11.016 23.159 0.7964 2.2097 -0.0173 +44109TIP3 H243935 5.100 11.011 23.202 0.5308 -0.1960 0.7995 +44110TIP3 OH243936 11.358 2.853 23.136 0.0816 -0.0697 0.2256 +44110TIP3 H143937 11.400 2.873 23.219 -0.2761 -0.8715 0.6087 +44110TIP3 H243938 11.416 2.890 23.070 -1.3093 3.8009 0.8741 +44111TIP3 OH243939 10.794 8.597 21.109 -0.2384 -0.5223 -0.4585 +44111TIP3 H143940 10.738 8.607 21.186 1.5566 -1.7650 1.0806 +44111TIP3 H243941 10.768 8.512 21.072 -1.8680 0.5481 -1.9833 +44112TIP3 OH243942 10.472 6.030 22.180 -0.0382 -0.3824 0.1733 +44112TIP3 H143943 10.399 5.971 22.164 -1.4634 1.7299 -1.9179 +44112TIP3 H243944 10.462 6.058 22.270 -2.0141 0.0588 -0.1511 +44113TIP3 OH243945 6.147 0.205 1.778 0.0619 -0.4885 -0.0449 +44113TIP3 H143946 6.216 0.254 1.734 -0.0747 -0.7771 -0.5890 +44113TIP3 H243947 6.069 0.219 1.724 -0.4924 0.4272 0.9508 +44114TIP3 OH243948 4.961 11.655 22.212 -0.8436 -0.2116 0.2894 +44114TIP3 H143949 5.012 11.659 22.131 0.3139 0.4034 1.0175 +44114TIP3 H243950 4.926 11.566 22.215 -0.8555 -0.2520 -0.8559 +44115TIP3 OH243951 2.935 1.083 23.522 -0.2405 0.3792 0.1237 +44115TIP3 H143952 2.970 1.064 23.609 -1.0071 1.3232 0.6431 +44115TIP3 H243953 3.011 1.075 23.464 0.5594 1.0474 1.0519 +44116TIP3 OH243954 10.452 2.702 22.020 -0.3210 0.2871 -0.2636 +44116TIP3 H143955 10.405 2.782 21.995 1.0583 0.5600 -2.2564 +44116TIP3 H243956 10.383 2.642 22.049 -1.5792 1.6140 -0.3824 +44117TIP3 OH243957 10.500 11.224 1.413 -0.1026 -0.1185 0.5797 +44117TIP3 H143958 10.575 11.166 1.408 -0.6345 -0.7968 0.2388 +44117TIP3 H243959 10.428 11.174 1.373 -0.4064 1.0342 -0.3810 +44118TIP3 OH243960 11.408 11.050 23.343 0.3694 -0.0982 0.6533 +44118TIP3 H143961 11.479 11.109 23.319 -0.3258 1.1355 1.4858 +44118TIP3 H243962 11.389 11.072 23.434 -2.0445 0.6864 0.0473 +44119TIP3 OH243963 6.229 2.870 22.557 -0.0364 0.7647 0.6391 +44119TIP3 H143964 6.221 2.876 22.652 1.9949 2.8918 0.7664 +44119TIP3 H243965 6.236 2.961 22.527 0.3570 0.1146 -1.4253 +44120TIP3 OH243966 7.633 4.977 2.350 0.4843 -0.0498 0.0807 +44120TIP3 H143967 7.692 4.973 2.424 -0.2725 0.0035 0.6971 +44120TIP3 H243968 7.687 4.952 2.275 1.6563 1.4347 0.3931 +44121TIP3 OH243969 5.788 9.592 3.493 0.4743 -0.0288 0.0843 +44121TIP3 H143970 5.830 9.562 3.413 -1.9876 2.5846 -2.4135 +44121TIP3 H243971 5.735 9.518 3.522 1.6800 -1.1409 -0.4748 +44122TIP3 OH243972 9.561 1.007 1.137 -0.6108 0.2772 0.4048 +44122TIP3 H143973 9.603 0.965 1.212 -2.1459 0.5524 1.4793 +44122TIP3 H243974 9.618 1.081 1.116 0.1010 -0.0962 0.9734 +44123TIP3 OH243975 9.455 8.294 22.192 0.4394 -0.4580 -0.1285 +44123TIP3 H143976 9.430 8.209 22.227 -0.2216 0.0134 0.5814 +44123TIP3 H243977 9.405 8.303 22.111 0.0259 -0.4809 0.1222 +44124TIP3 OH243978 9.735 2.201 3.105 -0.0168 0.0207 -0.3000 +44124TIP3 H143979 9.824 2.229 3.129 -0.8937 1.9872 0.9818 +44124TIP3 H243980 9.732 2.213 3.010 0.4338 2.2556 -0.1091 +44125TIP3 OH243981 7.863 6.789 19.798 0.0777 -0.4564 -0.3519 +44125TIP3 H143982 7.849 6.839 19.878 0.6837 0.7579 -0.9814 +44125TIP3 H243983 7.954 6.808 19.774 -0.9391 1.6545 -2.9547 +44126TIP3 OH243984 5.355 0.604 2.579 -0.4103 -0.1577 -0.0493 +44126TIP3 H143985 5.412 0.676 2.552 -1.4685 1.0473 0.8005 +44126TIP3 H243986 5.377 0.533 2.519 2.0192 0.2170 0.3055 +44127TIP3 OH243987 6.992 3.677 21.929 0.4188 -0.0452 0.5794 +44127TIP3 H143988 6.921 3.670 21.865 0.3374 1.0613 0.5210 +44127TIP3 H243989 6.954 3.644 22.011 0.2650 -0.6972 0.2486 +44128TIP3 OH243990 5.092 2.296 3.156 -0.0737 0.4908 -0.2882 +44128TIP3 H143991 5.065 2.348 3.232 -0.4356 -0.0596 -0.0360 +44128TIP3 H243992 5.075 2.206 3.181 -0.0656 0.2925 -0.9759 +44129TIP3 OH243993 4.596 1.772 3.790 -0.7037 0.0048 0.0499 +44129TIP3 H143994 4.589 1.689 3.744 -1.3916 -0.4757 0.9702 +44129TIP3 H243995 4.672 1.816 3.751 -0.4796 -0.9468 -0.6065 +44130TIP3 OH243996 0.230 10.687 3.347 0.0385 -0.1902 -0.2963 +44130TIP3 H143997 0.163 10.645 3.293 -0.6290 -1.0366 1.1193 +44130TIP3 H243998 0.186 10.703 3.430 1.6175 -0.9044 0.7291 +44131TIP3 OH243999 0.931 7.755 1.256 -0.1096 0.2097 -0.0032 +44131TIP3 H144000 0.985 7.733 1.331 -1.9468 -0.0706 1.3040 +44131TIP3 H244001 0.975 7.831 1.216 2.0876 -0.9978 -0.0143 +44132TIP3 OH244002 1.993 3.297 0.800 -0.0937 0.0579 -0.0626 +44132TIP3 H144003 1.924 3.361 0.782 0.1734 0.4965 0.4240 +44132TIP3 H244004 2.006 3.302 0.895 -1.1410 -1.8486 0.2441 +44133TIP3 OH244005 0.119 6.278 22.726 0.2654 -0.2046 0.3155 +44133TIP3 H144006 0.176 6.204 22.704 -1.1286 -1.4128 0.5348 +44133TIP3 H244007 0.032 6.250 22.697 -0.3635 1.2332 0.7128 +44134TIP3 OH244008 7.173 7.179 21.926 0.3208 -0.8029 0.3301 +44134TIP3 H144009 7.265 7.193 21.947 0.0733 -0.5938 1.3497 +44134TIP3 H244010 7.141 7.264 21.897 0.6756 -1.1020 -0.9897 +44135TIP3 OH244011 3.293 10.796 1.320 0.1703 -0.3347 -0.4121 +44135TIP3 H144012 3.230 10.868 1.314 0.7156 0.3228 1.1385 +44135TIP3 H244013 3.239 10.717 1.317 -0.8806 0.2177 1.8125 +44136TIP3 OH244014 3.767 9.611 0.998 0.2503 -0.5933 0.4406 +44136TIP3 H144015 3.710 9.676 0.957 1.0024 -1.6601 -2.5578 +44136TIP3 H244016 3.824 9.662 1.055 -1.3607 0.9041 0.7985 +44137TIP3 OH244017 7.186 7.621 21.976 0.2625 -0.1919 -0.2409 +44137TIP3 H144018 7.255 7.640 21.913 0.7108 -0.9810 -0.0059 +44137TIP3 H244019 7.138 7.547 21.938 0.0133 -0.1279 -0.0547 +44138TIP3 OH244020 5.584 4.196 22.498 -0.2405 -0.0223 -0.2664 +44138TIP3 H144021 5.491 4.184 22.477 -0.4695 -0.8367 1.1340 +44138TIP3 H244022 5.588 4.282 22.541 -0.0204 0.8888 -2.0077 +44139TIP3 OH244023 1.967 1.303 3.450 0.4629 -0.3622 -0.3428 +44139TIP3 H144024 1.962 1.301 3.355 0.3867 0.4077 -0.3666 +44139TIP3 H244025 2.060 1.307 3.469 0.4476 1.4641 -0.4703 +44140TIP3 OH244026 6.042 11.566 0.627 -0.6995 0.4012 -0.2894 +44140TIP3 H144027 6.043 11.592 0.719 -2.4303 -0.5084 0.0334 +44140TIP3 H244028 6.112 11.617 0.587 1.0842 -0.2215 1.7966 +44141TIP3 OH244029 7.028 6.670 21.322 0.3595 -0.6621 -0.6104 +44141TIP3 H144030 7.008 6.580 21.347 2.1695 -0.9449 -0.0111 +44141TIP3 H244031 7.068 6.708 21.401 -1.7301 1.1716 -0.3431 +44142TIP3 OH244032 10.499 9.896 0.128 -0.2717 0.0195 0.4315 +44142TIP3 H144033 10.537 9.968 0.078 -0.6720 -1.9307 -3.0030 +44142TIP3 H244034 10.573 9.857 0.175 0.8946 -0.1082 -1.4095 +44143TIP3 OH244035 9.580 0.713 0.009 -0.5007 -1.0218 0.2519 +44143TIP3 H144036 9.519 0.693 0.080 -0.6892 -1.8541 -0.1357 +44143TIP3 H244037 9.653 0.652 0.021 -1.1091 -2.0649 -0.9743 +44144TIP3 OH244038 7.630 5.199 2.971 -0.3301 -0.0267 0.5747 +44144TIP3 H144039 7.722 5.209 2.944 -0.4744 -0.0349 0.0696 +44144TIP3 H244040 7.609 5.108 2.950 -0.4311 -0.0461 0.7607 +44145TIP3 OH244041 11.528 8.908 20.732 0.2669 -0.5393 -0.2967 +44145TIP3 H144042 11.450 8.861 20.763 -0.6490 -0.1996 -1.9662 +44145TIP3 H244043 11.498 8.999 20.720 1.1306 -0.2346 -0.2261 +44146TIP3 OH244044 7.363 7.426 0.961 0.2232 -0.2512 0.1199 +44146TIP3 H144045 7.421 7.480 0.907 -1.3073 0.9172 -0.4287 +44146TIP3 H244046 7.318 7.369 0.898 0.7045 -1.1318 0.5416 +44147TIP3 OH244047 8.900 10.200 0.912 -0.3063 -0.8512 -0.1303 +44147TIP3 H144048 8.931 10.260 0.979 0.3354 -0.3410 -0.8658 +44147TIP3 H244049 8.877 10.120 0.960 0.8070 -0.7433 0.6170 +44148TIP3 OH244050 1.530 7.243 20.375 -0.5316 0.4625 -0.4132 +44148TIP3 H144051 1.553 7.181 20.445 -0.4114 -0.6271 -1.3888 +44148TIP3 H244052 1.569 7.205 20.296 -1.1716 1.3658 -1.1815 +44149TIP3 OH244053 9.813 0.417 1.724 0.2972 -0.2385 -0.2585 +44149TIP3 H144054 9.721 0.436 1.705 0.1977 -1.1330 -0.7219 +44149TIP3 H244055 9.811 0.365 1.804 0.3951 -0.2265 -0.2488 +44150TIP3 OH244056 11.524 8.309 0.386 0.0414 1.3566 -0.7308 +44150TIP3 H144057 11.462 8.239 0.407 1.1666 0.2521 -1.0189 +44150TIP3 H244058 11.566 8.330 0.469 0.0230 1.3948 -0.7309 +44151TIP3 OH244059 5.016 2.812 23.451 -0.4389 -0.3036 0.1640 +44151TIP3 H144060 4.998 2.718 23.454 -0.2250 -0.3555 -0.1365 +44151TIP3 H244061 4.942 2.852 23.496 -0.2594 -0.6511 0.7751 +44152TIP3 OH244062 0.664 3.746 23.211 0.1403 -1.2498 0.7006 +44152TIP3 H144063 0.704 3.754 23.124 -0.1509 2.4667 0.7490 +44152TIP3 H244064 0.736 3.762 23.272 -0.3953 0.3053 0.9562 +44153TIP3 OH244065 1.755 8.375 0.091 -0.4822 0.0186 -0.3519 +44153TIP3 H144066 1.709 8.453 0.059 0.0255 0.1736 -0.7113 +44153TIP3 H244067 1.689 8.329 0.144 -1.4861 -0.4698 -1.9492 +44154TIP3 OH244068 7.696 7.275 0.497 -0.3307 -0.0780 -0.3000 +44154TIP3 H144069 7.710 7.361 0.456 1.5031 -0.5217 -0.6966 +44154TIP3 H244070 7.773 7.224 0.473 -1.0294 -1.6104 0.5593 +44155TIP3 OH244071 5.891 1.859 20.727 0.0965 -0.1601 -0.2229 +44155TIP3 H144072 5.985 1.870 20.740 -0.2085 2.4446 0.3722 +44155TIP3 H244073 5.858 1.834 20.813 0.3261 -2.3536 -0.7126 +44156TIP3 OH244074 8.982 11.236 3.480 -0.6041 0.4859 -0.2209 +44156TIP3 H144075 9.037 11.272 3.549 -1.4361 -0.7978 1.1688 +44156TIP3 H244076 8.936 11.312 3.443 0.9206 1.3679 -0.3731 +44157TIP3 OH244077 2.334 2.232 23.535 -0.2696 -0.3168 -0.1351 +44157TIP3 H144078 2.264 2.222 23.470 -0.5189 -0.3050 0.1277 +44157TIP3 H244079 2.393 2.158 23.518 -0.3909 -0.3764 -0.3019 +44158TIP3 OH244080 2.705 2.758 19.729 -0.2141 -0.5840 -0.1028 +44158TIP3 H144081 2.621 2.795 19.756 0.1139 -1.2723 1.9929 +44158TIP3 H244082 2.713 2.781 19.636 -2.6689 -0.4478 -0.3250 +44159TIP3 OH244083 6.420 11.579 22.612 -0.4496 -0.1313 0.2879 +44159TIP3 H144084 6.325 11.569 22.604 -0.2935 -1.3167 -0.2485 +44159TIP3 H244085 6.431 11.648 22.678 -1.6755 0.5077 -0.1388 +44160TIP3 OH244086 0.149 0.644 2.164 -0.0636 -0.4937 -0.2305 +44160TIP3 H144087 0.211 0.681 2.226 -0.7851 -0.2494 0.3647 +44160TIP3 H244088 0.158 0.549 2.173 0.5846 -0.4639 -0.5301 +44161TIP3 OH244089 6.708 8.744 19.363 0.1648 -0.6119 0.3682 +44161TIP3 H144090 6.736 8.680 19.428 1.2980 0.8172 1.3538 +44161TIP3 H244091 6.789 8.775 19.323 -0.2716 0.8107 0.5328 +44162TIP3 OH244092 3.450 5.626 21.018 0.1342 0.0075 -0.4180 +44162TIP3 H144093 3.441 5.676 21.099 -1.6105 -0.4603 -0.2949 +44162TIP3 H244094 3.509 5.554 21.041 -0.0402 0.1008 0.3241 +44163TIP3 OH244095 8.620 1.279 2.412 -0.1266 0.0251 0.0843 +44163TIP3 H144096 8.624 1.259 2.318 0.9606 0.5261 0.0097 +44163TIP3 H244097 8.551 1.222 2.446 1.0929 -1.9126 -0.5806 +44164TIP3 OH244098 9.742 6.427 21.125 -0.2109 -0.1369 0.0172 +44164TIP3 H144099 9.787 6.495 21.176 -1.0002 0.5713 -0.2121 +44164TIP3 H244100 9.666 6.471 21.088 -0.6024 -1.0896 -0.3470 +44165TIP3 OH244101 4.554 1.827 0.783 0.3583 0.3562 0.4471 +44165TIP3 H144102 4.483 1.770 0.756 1.8211 -1.5287 0.4022 +44165TIP3 H244103 4.553 1.822 0.879 -0.6665 1.8168 0.5637 +44166TIP3 OH244104 6.965 1.053 1.499 -0.0737 0.0681 0.0158 +44166TIP3 H144105 7.056 1.023 1.503 -0.2801 -0.6700 -0.5708 +44166TIP3 H244106 6.965 1.120 1.431 -0.0350 -0.2044 -0.2562 +44167TIP3 OH244107 10.060 5.910 1.786 0.0901 0.6555 -0.2636 +44167TIP3 H144108 9.994 5.943 1.724 1.3255 -0.1515 -2.0917 +44167TIP3 H244109 10.142 5.912 1.737 1.0105 -0.6695 1.1380 +44168TIP3 OH244110 8.846 1.623 0.864 -0.2595 0.1771 -0.3991 +44168TIP3 H144111 8.787 1.698 0.861 -0.6206 -0.1246 -2.0260 +44168TIP3 H244112 8.855 1.597 0.772 1.9759 -0.1319 -0.1332 +44169TIP3 OH244113 4.777 4.245 20.228 -0.0181 0.0482 0.3360 +44169TIP3 H144114 4.706 4.251 20.164 0.4045 1.8337 -0.0179 +44169TIP3 H244115 4.743 4.187 20.296 -0.8625 -1.0830 -0.9935 +44170TIP3 OH244116 7.703 8.135 1.754 0.2323 0.8418 0.5761 +44170TIP3 H144117 7.696 8.097 1.666 0.0367 0.9547 0.5414 +44170TIP3 H244118 7.747 8.068 1.806 -0.6365 0.3160 0.6587 +44171TIP3 OH244119 11.412 4.757 2.278 0.5398 -0.4703 -0.2861 +44171TIP3 H144120 11.494 4.769 2.230 0.2477 -1.4313 -1.0687 +44171TIP3 H244121 11.344 4.773 2.213 0.0105 2.5128 0.8613 +44172TIP3 OH244122 4.201 6.601 21.102 -0.5003 -0.3562 0.2128 +44172TIP3 H144123 4.188 6.692 21.128 -0.2799 0.2635 -1.6457 +44172TIP3 H244124 4.113 6.562 21.108 -1.0837 0.6376 -1.1324 +44173TIP3 OH244125 9.740 4.113 1.141 0.2502 0.0585 -0.3579 +44173TIP3 H144126 9.717 4.065 1.062 -1.3670 1.9963 -1.1825 +44173TIP3 H244127 9.833 4.094 1.155 -0.1966 -2.9194 -0.7815 +44174TIP3 OH244128 9.754 7.629 19.975 0.6744 -0.1881 0.6721 +44174TIP3 H144129 9.708 7.545 19.964 1.2141 -0.4086 0.0897 +44174TIP3 H244130 9.835 7.618 19.926 1.2549 0.2790 1.5180 +44175TIP3 OH244131 4.772 5.580 0.415 0.0025 -0.0274 0.3237 +44175TIP3 H144132 4.848 5.526 0.393 -0.5623 -0.7878 0.2219 +44175TIP3 H244133 4.810 5.659 0.453 0.8411 -0.5780 0.6667 +44176TIP3 OH244134 0.585 8.606 23.133 -0.6115 -0.3775 0.0550 +44176TIP3 H144135 0.574 8.520 23.174 0.5919 0.1805 1.6186 +44176TIP3 H244136 0.679 8.616 23.122 -0.6060 1.3502 1.3153 +44177TIP3 OH244137 9.698 11.612 0.958 0.3428 -0.3623 0.1781 +44177TIP3 H144138 9.736 11.698 0.977 -0.4649 -0.2748 1.5373 +44177TIP3 H244139 9.733 11.589 0.872 1.6388 0.7216 0.3770 +44178TIP3 OH244140 6.192 4.849 1.303 -0.0793 0.2181 0.0475 +44178TIP3 H144141 6.186 4.922 1.241 0.4939 -1.3013 -1.8911 +44178TIP3 H244142 6.205 4.772 1.248 0.2317 -1.2496 2.0772 +44179TIP3 OH244143 4.053 1.862 22.592 0.1357 0.2628 0.0741 +44179TIP3 H144144 4.118 1.907 22.645 2.4732 -1.1389 -1.3759 +44179TIP3 H244145 4.032 1.924 22.521 0.1435 0.5950 0.3614 +44180TIP3 OH244146 10.022 5.569 19.531 -0.9982 0.0863 0.2270 +44180TIP3 H144147 10.068 5.529 19.457 -1.3100 -0.3786 0.2848 +44180TIP3 H244148 9.930 5.550 19.516 -0.8714 -2.9755 2.4298 +44181TIP3 OH244149 5.322 8.807 2.804 0.1400 -0.2749 0.1666 +44181TIP3 H144150 5.246 8.802 2.745 -0.0792 -0.1708 0.4352 +44181TIP3 H244151 5.346 8.716 2.821 2.0585 -0.3754 -2.4210 +44182TIP3 OH244152 4.414 3.106 21.040 0.1383 -0.4323 0.3473 +44182TIP3 H144153 4.498 3.060 21.030 0.5693 0.3929 0.0846 +44182TIP3 H244154 4.430 3.170 21.109 -0.1199 0.0952 -0.0806 +44183TIP3 OH244155 11.385 7.142 20.864 -0.7487 0.8709 -0.2199 +44183TIP3 H144156 11.425 7.225 20.889 -0.5687 0.4269 1.0517 +44183TIP3 H244157 11.458 7.079 20.862 -1.2432 0.1510 1.6985 +44184TIP3 OH244158 3.973 11.331 3.856 0.3583 -0.4525 0.2938 +44184TIP3 H144159 4.025 11.362 3.930 -0.1677 0.9302 0.1114 +44184TIP3 H244160 3.967 11.406 3.798 0.1163 -1.2959 -0.8097 +44185TIP3 OH244161 8.568 7.894 3.776 -0.0865 0.3089 -0.0180 +44185TIP3 H144162 8.647 7.891 3.723 0.1940 0.4889 0.3855 +44185TIP3 H244163 8.596 7.930 3.861 -0.3834 -0.6652 0.5083 +44186TIP3 OH244164 1.460 11.568 3.777 -0.4313 0.2679 -0.4468 +44186TIP3 H144165 1.409 11.647 3.757 -1.0451 -0.1231 -0.4537 +44186TIP3 H244166 1.467 11.568 3.873 -2.2753 -0.7744 -0.2647 +44187TIP3 OH244167 5.906 0.107 20.285 0.0687 0.4178 0.4031 +44187TIP3 H144168 5.829 0.097 20.230 0.6289 0.5654 -0.4243 +44187TIP3 H244169 5.926 0.201 20.282 -0.1167 0.4956 1.1841 +44188TIP3 OH244170 3.479 8.488 20.561 0.5414 0.0166 0.0584 +44188TIP3 H144171 3.569 8.493 20.593 0.3204 2.4983 0.4751 +44188TIP3 H244172 3.488 8.468 20.468 1.4170 -1.2070 0.3667 +44189TIP3 OH244173 4.651 0.673 21.500 0.0256 0.6612 0.2174 +44189TIP3 H144174 4.612 0.593 21.465 0.3800 0.1415 0.9868 +44189TIP3 H244175 4.664 0.729 21.423 -1.3916 0.5007 -0.1607 +44190TIP3 OH244176 10.394 1.221 20.424 0.2275 0.1906 0.2626 +44190TIP3 H144177 10.378 1.309 20.390 -0.2486 -0.5871 -1.6475 +44190TIP3 H244178 10.487 1.219 20.446 0.7250 0.5526 -1.6777 +44191TIP3 OH244179 8.627 9.839 22.506 0.2492 0.0742 0.4305 +44191TIP3 H144180 8.712 9.853 22.547 0.3194 1.0464 -0.0303 +44191TIP3 H244181 8.572 9.910 22.537 0.5554 1.3907 -1.7918 +44192TIP3 OH244182 8.373 0.846 22.201 0.2055 0.0745 0.3088 +44192TIP3 H144183 8.415 0.857 22.287 -2.0539 -0.2261 1.5247 +44192TIP3 H244184 8.318 0.924 22.192 -0.6490 -0.5822 -0.2156 +44193TIP3 OH244185 6.321 8.919 3.915 -0.1862 -0.1561 0.2038 +44193TIP3 H144186 6.286 8.831 3.903 -1.6967 0.5843 -1.2138 +44193TIP3 H244187 6.243 8.975 3.922 0.5978 1.4991 -2.5522 +44194TIP3 OH244188 9.412 6.613 0.426 -0.3648 0.7242 -0.4116 +44194TIP3 H144189 9.329 6.632 0.382 -0.2661 0.7871 -0.5737 +44194TIP3 H244190 9.459 6.697 0.424 -0.2742 0.6734 -0.3745 +44195TIP3 OH244191 1.398 10.817 19.200 -0.0385 -0.0337 -0.8880 +44195TIP3 H144192 1.323 10.831 19.258 1.1699 -2.0701 1.3916 +44195TIP3 H244193 1.474 10.841 19.254 1.0276 0.5305 -2.5886 +44196TIP3 OH244194 8.675 10.803 22.502 -0.4332 0.1467 0.0872 +44196TIP3 H144195 8.679 10.898 22.513 0.4860 0.6198 -3.2355 +44196TIP3 H244196 8.766 10.774 22.506 -0.7095 -0.6358 1.1483 +44197TIP3 OH244197 10.250 8.740 4.359 0.1045 0.2339 0.1770 +44197TIP3 H144198 10.181 8.687 4.320 -0.8664 1.6235 -0.0501 +44197TIP3 H244199 10.331 8.703 4.324 -0.5983 -0.3572 -0.8712 +44198TIP3 OH244200 10.772 2.368 2.346 0.1065 0.7618 0.3976 +44198TIP3 H144201 10.853 2.323 2.372 0.0814 1.4359 1.7198 +44198TIP3 H244202 10.764 2.350 2.252 2.2335 1.3588 0.0431 +44199TIP3 OH244203 4.606 7.857 22.201 0.1237 -0.3045 0.1230 +44199TIP3 H144204 4.691 7.813 22.196 0.8996 1.1890 -0.4484 +44199TIP3 H244205 4.627 7.949 22.213 -1.3934 0.2579 -1.1057 +44200TIP3 OH244206 10.818 3.168 22.978 -0.4345 -0.2503 -0.7632 +44200TIP3 H144207 10.750 3.149 23.043 -0.1180 -0.4502 -0.4857 +44200TIP3 H244208 10.865 3.085 22.968 0.6992 0.2629 0.1444 +44201TIP3 OH244209 8.915 8.684 23.520 -0.3786 1.0465 0.6006 +44201TIP3 H144210 8.921 8.610 23.461 -0.4043 0.1249 1.7282 +44201TIP3 H244211 8.935 8.760 23.465 -0.3129 0.2131 -0.5574 +44202TIP3 OH244212 5.175 6.166 19.252 0.2709 -0.0794 -0.1462 +44202TIP3 H144213 5.222 6.085 19.235 0.5626 -0.3135 1.5560 +44202TIP3 H244214 5.232 6.235 19.219 -0.4083 -0.5544 -2.4864 +44203TIP3 OH244215 8.458 6.943 20.658 0.0036 0.5508 0.0427 +44203TIP3 H144216 8.544 6.932 20.619 1.1562 -0.0098 2.5170 +44203TIP3 H244217 8.472 7.005 20.730 -1.4292 -0.2114 1.0343 +44204TIP3 OH244218 8.090 0.701 0.396 -0.1163 -0.1214 -0.0795 +44204TIP3 H144219 8.092 0.776 0.455 -0.3253 -0.0202 -0.1980 +44204TIP3 H244220 8.010 0.714 0.344 0.2372 -0.0384 -0.6113 +44205TIP3 OH244221 4.528 3.330 22.560 0.2318 -0.2118 -0.0362 +44205TIP3 H144222 4.485 3.381 22.491 -0.3695 -0.4354 0.1667 +44205TIP3 H244223 4.619 3.324 22.532 0.4186 1.3390 0.1473 +44206TIP3 OH244224 4.315 4.059 22.343 0.4574 0.1369 0.7294 +44206TIP3 H144225 4.323 4.095 22.432 -0.3908 -0.5105 1.0873 +44206TIP3 H244226 4.271 4.128 22.294 -2.1862 -0.7210 1.6925 +44207TIP3 OH244227 8.020 8.480 0.055 0.2347 0.4568 -0.4976 +44207TIP3 H144228 8.104 8.523 0.074 0.1243 0.3489 0.2596 +44207TIP3 H244229 7.996 8.512 -0.032 -0.1254 2.3923 0.2617 +44208TIP3 OH244230 0.945 10.232 1.001 0.3427 -0.0828 0.4184 +44208TIP3 H144231 1.006 10.264 0.935 1.0284 -1.3193 0.4345 +44208TIP3 H244232 0.882 10.179 0.953 1.0103 -1.2231 0.7724 +44209TIP3 OH244233 10.382 8.250 1.876 -0.1472 0.3897 -0.0812 +44209TIP3 H144234 10.329 8.194 1.819 -1.4559 0.9885 0.5044 +44209TIP3 H244235 10.473 8.229 1.853 -0.5651 -2.2634 0.3907 +44210TIP3 OH244236 7.092 5.314 1.007 -0.0466 0.7466 -0.0728 +44210TIP3 H144237 7.021 5.375 0.992 0.2749 1.7440 2.1690 +44210TIP3 H244238 7.049 5.232 1.030 -0.5155 1.3600 1.3313 +44211TIP3 OH244239 3.908 6.733 23.027 -0.5266 -0.7803 -0.3031 +44211TIP3 H144240 3.933 6.824 23.038 1.5865 -1.1353 -1.7395 +44211TIP3 H244241 3.823 6.726 23.071 -0.6170 1.7893 0.0402 +44212TIP3 OH244242 10.153 3.451 22.492 0.4414 0.6482 0.5393 +44212TIP3 H144243 10.091 3.423 22.560 0.9971 2.7037 1.9818 +44212TIP3 H244244 10.184 3.369 22.453 -1.3527 -0.5178 1.4097 +44213TIP3 OH244245 7.574 0.958 3.189 -0.5363 0.1518 -0.2713 +44213TIP3 H144246 7.546 1.017 3.259 0.1137 0.1978 -0.0453 +44213TIP3 H244247 7.506 0.966 3.122 -0.0556 1.7674 -0.6030 +44214TIP3 OH244248 0.867 0.736 1.714 0.5591 -0.6890 -0.0261 +44214TIP3 H144249 0.794 0.676 1.697 -2.1088 1.9851 0.9994 +44214TIP3 H244250 0.910 0.746 1.629 -0.2661 -2.3247 -0.6848 +44215TIP3 OH244251 2.201 3.278 22.460 -0.0742 -0.6006 -0.3101 +44215TIP3 H144252 2.162 3.191 22.464 -0.4336 -0.4603 -0.8043 +44215TIP3 H244253 2.255 3.283 22.540 -1.6824 -0.4899 0.8047 +44216TIP3 OH244254 5.690 6.408 1.762 -0.5631 0.0760 -0.7322 +44216TIP3 H144255 5.635 6.399 1.840 0.4944 -1.7726 -0.1233 +44216TIP3 H244256 5.628 6.411 1.689 -1.5336 0.7527 0.0811 +44217TIP3 OH244257 7.014 6.203 22.071 0.0319 -0.4462 -0.5966 +44217TIP3 H144258 6.924 6.171 22.064 -0.2663 -0.0692 1.1672 +44217TIP3 H244259 7.064 6.129 22.105 0.4104 -0.6497 -1.5510 +44218TIP3 OH244260 10.392 9.517 4.427 -0.0620 0.0725 0.0196 +44218TIP3 H144261 10.362 9.434 4.465 0.3104 -0.1627 -0.1924 +44218TIP3 H244262 10.312 9.567 4.411 -0.5705 -1.3614 -2.5009 +44219TIP3 OH244263 11.655 0.650 1.966 0.2493 -0.2875 0.9021 +44219TIP3 H144264 11.724 0.633 2.031 1.3386 -0.4270 -0.2426 +44219TIP3 H244265 11.678 0.594 1.892 0.0377 1.1447 -0.2857 +44220TIP3 OH244266 3.144 9.874 1.504 0.0804 0.3076 0.5331 +44220TIP3 H144267 3.215 9.866 1.440 0.9992 -0.6742 1.6236 +44220TIP3 H244268 3.123 9.967 1.505 -2.2451 0.0738 -3.5289 +44221TIP3 OH244269 1.382 9.713 2.115 0.3359 0.2938 -0.2143 +44221TIP3 H144270 1.403 9.730 2.207 -2.1486 1.7927 0.1507 +44221TIP3 H244271 1.417 9.789 2.069 2.2279 -0.7947 -0.6883 +44222TIP3 OH244272 10.568 2.069 21.342 -0.1157 -0.7280 0.2369 +44222TIP3 H144273 10.593 2.082 21.433 0.8499 -2.0080 0.1845 +44222TIP3 H244274 10.587 2.153 21.299 -0.1995 -0.2528 1.1163 +44223TIP3 OH244275 7.422 7.072 3.498 0.9186 0.1186 0.2699 +44223TIP3 H144276 7.349 7.124 3.530 0.6418 -1.3573 2.2046 +44223TIP3 H244277 7.382 7.007 3.441 0.8217 -0.1676 0.6630 +44224TIP3 OH244278 9.710 0.238 21.352 0.5745 0.0600 0.5920 +44224TIP3 H144279 9.805 0.227 21.346 0.2419 -2.9817 -1.8600 +44224TIP3 H244280 9.684 0.184 21.427 0.6683 -0.4909 0.2339 +44225TIP3 OH244281 4.213 2.662 23.461 -0.1186 -0.4434 -0.2162 +44225TIP3 H144282 4.244 2.572 23.468 -1.7377 -0.9769 0.4777 +44225TIP3 H244283 4.176 2.668 23.373 0.5770 -0.2473 -0.5025 +44226TIP3 OH244284 9.603 1.927 21.602 -0.2185 -0.1447 0.0796 +44226TIP3 H144285 9.545 1.925 21.526 -0.5687 0.3675 0.3273 +44226TIP3 H244286 9.636 2.017 21.604 0.4986 -0.4054 0.0047 +44227TIP3 OH244287 5.415 4.630 20.294 0.0952 -0.0709 0.5854 +44227TIP3 H144288 5.323 4.604 20.287 -0.4181 1.0383 2.5565 +44227TIP3 H244289 5.416 4.721 20.267 0.3927 0.2587 1.6623 +44228TIP3 OH244290 7.228 11.615 3.255 -0.5610 0.1900 -0.6565 +44228TIP3 H144291 7.185 11.611 3.170 -0.7779 0.0603 -0.5414 +44228TIP3 H244292 7.182 11.551 3.308 -0.2972 0.1314 -0.4983 +44229TIP3 OH244293 10.778 8.512 0.321 -0.1146 -0.2087 0.3452 +44229TIP3 H144294 10.711 8.443 0.324 1.7525 -2.1496 0.5356 +44229TIP3 H244295 10.847 8.480 0.380 1.3069 1.2944 -0.4411 +44230TIP3 OH244296 2.003 0.397 1.354 0.1089 -0.7440 0.3115 +44230TIP3 H144297 1.922 0.365 1.313 0.6091 -1.3994 -0.1861 +44230TIP3 H244298 2.068 0.329 1.334 1.1189 0.4125 -0.4221 +44231TIP3 OH244299 10.809 6.147 21.865 -0.0176 -0.0312 -0.2665 +44231TIP3 H144300 10.847 6.091 21.933 -0.6042 -1.2575 -0.9230 +44231TIP3 H244301 10.716 6.151 21.888 -0.7059 -2.4067 -2.2396 +44232TIP3 OH244302 3.438 6.819 23.361 -0.4430 -0.2818 0.9031 +44232TIP3 H144303 3.417 6.867 23.441 0.0511 -0.4033 1.1082 +44232TIP3 H244304 3.480 6.738 23.392 -0.4310 -0.4197 0.5283 +44233TIP3 OH244305 4.983 8.264 1.121 0.4097 -0.6195 -0.4106 +44233TIP3 H144306 5.029 8.330 1.173 1.4492 -1.4379 -0.2547 +44233TIP3 H244307 4.939 8.210 1.187 -1.6048 0.7115 -0.5969 +44234TIP3 OH244308 10.308 6.755 20.504 -0.3653 -0.3172 -0.8322 +44234TIP3 H144309 10.301 6.692 20.433 -1.3113 0.0683 -1.0890 +44234TIP3 H244310 10.254 6.829 20.476 -2.1411 -0.8361 1.0028 +44235TIP3 OH244311 1.416 1.689 23.342 0.0334 0.3636 0.2177 +44235TIP3 H144312 1.413 1.785 23.335 -1.0197 0.4648 1.6069 +44235TIP3 H244313 1.510 1.669 23.349 0.2837 1.2537 -0.3310 +44236TIP3 OH244314 4.894 1.937 20.926 0.3293 0.5414 0.0709 +44236TIP3 H144315 4.877 1.972 20.838 -1.7986 -1.7191 -0.5087 +44236TIP3 H244316 4.829 1.980 20.981 -1.7031 -1.6467 -0.4806 +44237TIP3 OH244317 1.786 1.835 22.689 0.4044 0.3068 0.3126 +44237TIP3 H144318 1.715 1.883 22.730 1.0453 0.9406 0.7113 +44237TIP3 H244319 1.800 1.759 22.746 -0.1728 -0.0126 0.0400 +44238TIP3 OH244320 5.150 1.538 20.600 0.5949 0.1051 0.0536 +44238TIP3 H144321 5.205 1.531 20.522 -0.4282 -1.1307 -0.6095 +44238TIP3 H244322 5.177 1.465 20.655 1.4258 1.0740 0.9484 +44239TIP3 OH244323 2.390 4.183 21.440 0.1888 -0.0777 0.9143 +44239TIP3 H144324 2.344 4.264 21.419 -0.0538 -0.0953 1.3755 +44239TIP3 H244325 2.374 4.169 21.533 1.2707 0.0009 1.1265 +44240TIP3 OH244326 7.651 10.673 0.582 0.7099 0.4581 0.0808 +44240TIP3 H144327 7.708 10.714 0.647 0.1310 1.1021 0.2043 +44240TIP3 H244328 7.574 10.731 0.579 0.7678 0.4987 -1.2400 +44241TIP3 OH244329 9.293 6.430 2.753 0.0515 0.3709 0.3832 +44241TIP3 H144330 9.344 6.397 2.826 0.4102 -1.8398 -0.8010 +44241TIP3 H244331 9.207 6.451 2.791 0.1165 -1.0658 1.3791 +44242TIP3 OH244332 8.898 1.778 2.688 0.1325 -0.0348 0.0866 +44242TIP3 H144333 8.856 1.700 2.723 1.1125 -0.9875 -0.7837 +44242TIP3 H244334 8.890 1.769 2.593 0.2624 0.9167 -0.0258 +44243TIP3 OH244335 11.279 7.735 2.428 0.2573 0.3275 -0.1280 +44243TIP3 H144336 11.244 7.712 2.514 0.7352 0.8477 0.2125 +44243TIP3 H244337 11.307 7.826 2.437 0.9829 0.1665 -0.6155 +44244TIP3 OH244338 1.686 5.576 21.865 -0.4284 0.0949 0.1082 +44244TIP3 H144339 1.755 5.552 21.803 -0.0485 0.2017 0.4857 +44244TIP3 H244340 1.719 5.654 21.909 -0.6606 -0.0276 0.5080 +44245TIP3 OH244341 1.913 5.319 22.874 0.1253 -0.7300 -0.0677 +44245TIP3 H144342 1.825 5.282 22.886 0.5563 -2.1448 -0.9190 +44245TIP3 H244343 1.945 5.276 22.795 1.4596 0.0459 0.0291 +44246TIP3 OH244344 2.267 1.243 3.334 0.0217 -0.0922 0.4822 +44246TIP3 H144345 2.249 1.160 3.378 -2.0915 1.0120 1.8583 +44246TIP3 H244346 2.260 1.309 3.403 -4.3229 1.8352 -1.4026 +44247TIP3 OH244347 10.780 0.858 0.722 -0.2472 -0.0424 0.4101 +44247TIP3 H144348 10.789 0.897 0.809 0.1082 -0.3580 0.5192 +44247TIP3 H244349 10.710 0.793 0.732 1.5695 -1.9936 1.1725 +44248TIP3 OH244350 7.292 1.140 22.520 0.1406 0.0329 0.1293 +44248TIP3 H144351 7.348 1.082 22.572 0.4798 -1.7429 -2.0432 +44248TIP3 H244352 7.351 1.210 22.492 0.5337 -0.2469 0.2356 +44249TIP3 OH244353 0.422 0.478 3.302 0.2310 0.4543 -0.4313 +44249TIP3 H144354 0.397 0.567 3.328 -1.1581 -0.0702 0.0784 +44249TIP3 H244355 0.447 0.487 3.209 -0.0424 1.3454 -0.4308 +44250TIP3 OH244356 11.052 5.210 0.844 -0.4748 -0.2375 -0.2124 +44250TIP3 H144357 11.075 5.132 0.895 -1.0195 -0.6743 -0.6261 +44250TIP3 H244358 11.106 5.204 0.765 -0.7924 -0.3948 -0.4191 +44251TIP3 OH244359 9.344 0.685 2.709 -0.0795 -0.0192 -0.1910 +44251TIP3 H144360 9.418 0.745 2.706 0.3204 -0.4783 0.4037 +44251TIP3 H244361 9.343 0.643 2.622 0.6505 -0.3618 -0.0390 +44252TIP3 OH244362 0.601 5.555 1.723 0.2643 -0.0637 -0.0696 +44252TIP3 H144363 0.579 5.536 1.814 -0.4306 2.6726 0.4171 +44252TIP3 H244364 0.690 5.520 1.712 0.1016 -1.0455 1.4165 +44253TIP3 OH244365 8.028 10.867 22.657 -0.3914 0.3864 0.2106 +44253TIP3 H144366 8.081 10.902 22.728 0.4429 -0.8969 0.2531 +44253TIP3 H244367 7.946 10.916 22.661 1.0384 3.0436 -0.3780 +44254TIP3 OH244368 1.574 9.524 22.486 -0.2753 -0.3275 -0.1064 +44254TIP3 H144369 1.629 9.498 22.412 -0.7065 -0.2080 -0.4752 +44254TIP3 H244370 1.636 9.551 22.554 0.1390 1.6857 -1.1812 +44255TIP3 OH244371 1.612 8.645 3.022 0.5931 0.1636 -0.4136 +44255TIP3 H144372 1.663 8.612 3.096 0.1996 -1.1871 -0.7101 +44255TIP3 H244373 1.674 8.648 2.949 1.1438 2.1136 0.0841 +44256TIP3 OH244374 6.722 2.888 2.387 -0.1317 -0.1394 0.2584 +44256TIP3 H144375 6.709 2.801 2.424 -2.0120 0.3947 0.9391 +44256TIP3 H244376 6.782 2.931 2.448 1.6430 -1.2428 -0.6229 +44257TIP3 OH244377 5.985 2.631 1.663 -0.3935 0.0019 0.6135 +44257TIP3 H144378 6.060 2.690 1.666 -0.5198 0.1364 1.2410 +44257TIP3 H244379 6.013 2.554 1.712 -0.9110 0.3502 1.4855 +44258TIP3 OH244380 9.924 4.192 1.859 -0.0519 -0.1574 0.1309 +44258TIP3 H144381 9.876 4.270 1.832 -1.4388 -0.7850 0.6904 +44258TIP3 H244382 9.927 4.137 1.781 -1.2116 -0.5656 0.3486 +44259TIP3 OH244383 10.895 1.956 23.250 -0.3522 0.2606 0.3271 +44259TIP3 H144384 10.898 1.881 23.310 0.7020 -0.7449 -0.9470 +44259TIP3 H244385 10.969 2.010 23.276 -0.5139 0.3577 0.5930 +44260TIP3 OH244386 6.234 9.876 1.935 -0.3860 -0.3894 0.2217 +44260TIP3 H144387 6.327 9.868 1.914 -0.3635 0.1154 0.1285 +44260TIP3 H244388 6.195 9.794 1.905 -0.1890 -0.0884 -0.8778 +44261TIP3 OH244389 10.426 7.609 1.876 -0.0288 -0.1245 -0.4143 +44261TIP3 H144390 10.421 7.657 1.958 1.8316 0.5298 -0.6165 +44261TIP3 H244391 10.345 7.559 1.871 -0.2000 -0.1421 1.7863 +44262TIP3 OH244392 5.219 4.823 22.574 -0.2408 -0.1999 -0.2066 +44262TIP3 H144393 5.125 4.839 22.579 -0.4988 -1.0195 -1.9179 +44262TIP3 H244394 5.242 4.787 22.660 -1.7397 -1.2838 -0.2353 +44263TIP3 OH244395 5.419 1.867 19.727 -0.6496 -0.3448 0.2541 +44263TIP3 H144396 5.476 1.858 19.651 -1.9737 -0.0742 -0.8023 +44263TIP3 H244397 5.476 1.849 19.802 1.2417 1.5332 -0.6113 +44264TIP3 OH244398 4.761 0.527 3.008 -0.2993 -0.3454 0.5860 +44264TIP3 H144399 4.747 0.438 3.042 0.7645 -0.4414 0.8209 +44264TIP3 H244400 4.828 0.564 3.065 0.6601 -0.0810 -0.6517 +44265TIP3 OH244401 7.693 2.787 21.723 0.6430 0.1112 -0.0231 +44265TIP3 H144402 7.652 2.868 21.692 1.0122 0.7048 0.9751 +44265TIP3 H244403 7.652 2.771 21.808 -1.5079 -2.3429 -1.4038 +44266TIP3 OH244404 2.771 5.681 22.415 -0.0262 -0.2938 0.2599 +44266TIP3 H144405 2.772 5.654 22.506 -0.7277 -0.1484 0.3111 +44266TIP3 H244406 2.862 5.669 22.386 0.4814 0.8001 1.3037 +44267TIP3 OH244407 5.508 9.352 23.334 0.5135 -0.4700 0.5080 +44267TIP3 H144408 5.546 9.302 23.406 -0.4760 -1.7353 0.1796 +44267TIP3 H244409 5.500 9.289 23.262 0.5840 0.5293 -0.4083 +44268TIP3 OH244410 7.757 1.999 20.943 -0.0799 0.5646 0.1015 +44268TIP3 H144411 7.811 2.060 20.993 0.1462 -0.3829 1.0358 +44268TIP3 H244412 7.816 1.966 20.875 -0.6311 2.5251 -1.4419 +44269TIP3 OH244413 4.863 4.185 0.405 0.1379 0.0482 -0.1972 +44269TIP3 H144414 4.814 4.255 0.449 -0.7061 0.1704 -1.3039 +44269TIP3 H244415 4.844 4.107 0.457 0.9388 0.5827 0.9426 +44270TIP3 OH244416 4.708 4.154 20.833 1.0443 -0.2748 0.4751 +44270TIP3 H144417 4.775 4.194 20.888 0.2495 1.0083 0.5338 +44270TIP3 H244418 4.706 4.062 20.862 1.6596 0.0341 1.5647 +44271TIP3 OH244419 7.536 4.138 0.759 -0.5953 0.3547 -0.2323 +44271TIP3 H144420 7.529 4.083 0.681 -1.7479 2.2386 -1.5415 +44271TIP3 H244421 7.625 4.174 0.755 0.4364 -1.8972 1.0408 +44272TIP3 OH244422 1.286 1.352 3.564 0.4165 -0.0020 0.6022 +44272TIP3 H144423 1.298 1.446 3.553 0.1605 -0.1701 -1.3152 +44272TIP3 H244424 1.192 1.339 3.552 0.6670 -0.6798 -0.7821 +44273TIP3 OH244425 7.594 1.869 20.226 -0.0285 0.3035 -0.2614 +44273TIP3 H144426 7.527 1.851 20.161 0.2876 0.7573 -0.7196 +44273TIP3 H244427 7.669 1.816 20.199 0.8759 2.1192 -1.5638 +44274TIP3 OH244428 2.927 6.015 23.121 0.1999 -0.0569 -0.1497 +44274TIP3 H144429 2.854 6.076 23.117 2.0913 2.4028 0.6999 +44274TIP3 H244430 2.952 6.002 23.029 -0.2482 0.3585 -0.3353 +44275TIP3 OH244431 5.118 10.035 3.633 -0.1112 0.6156 0.4395 +44275TIP3 H144432 5.030 10.017 3.664 -0.3208 -0.3319 -0.6387 +44275TIP3 H244433 5.141 10.119 3.671 -1.6214 1.0423 0.4357 +44276TIP3 OH244434 7.917 6.864 1.922 -0.3429 0.3361 0.3148 +44276TIP3 H144435 7.902 6.805 1.847 0.3058 -0.4583 0.7896 +44276TIP3 H244436 7.901 6.809 1.999 0.3674 0.7548 0.7680 +44277TIP3 OH244437 3.121 3.966 22.006 0.7703 -0.0500 -0.9786 +44277TIP3 H144438 3.105 3.946 21.914 -0.0833 -1.8699 -0.4810 +44277TIP3 H244439 3.118 3.881 22.050 -1.4055 0.9761 1.1023 +44278TIP3 OH244440 9.536 4.153 3.227 0.2351 0.0352 0.4431 +44278TIP3 H144441 9.601 4.134 3.160 0.5111 0.7696 0.4933 +44278TIP3 H244442 9.465 4.197 3.180 -0.3294 -0.9248 0.3550 +44279TIP3 OH244443 7.902 5.700 22.059 0.0533 -0.0530 0.0154 +44279TIP3 H144444 7.850 5.780 22.058 0.4388 0.2039 -1.4173 +44279TIP3 H244445 7.902 5.670 21.968 -0.5441 -2.0050 0.6032 +44280TIP3 OH244446 1.168 4.288 3.169 -0.5686 0.1206 -0.6266 +44280TIP3 H144447 1.105 4.254 3.232 0.6542 -0.2109 0.4650 +44280TIP3 H244448 1.219 4.212 3.141 1.3999 0.7874 0.9311 +44281TIP3 OH244449 7.272 9.500 3.631 -0.3422 -0.2744 -0.6912 +44281TIP3 H144450 7.190 9.451 3.626 -0.0168 -0.8974 -0.1812 +44281TIP3 H244451 7.254 9.569 3.695 -0.0967 -1.1929 0.3972 +44282TIP3 OH244452 7.823 0.921 0.663 -0.2103 -0.0485 0.3443 +44282TIP3 H144453 7.821 0.830 0.633 0.5493 0.0044 0.1150 +44282TIP3 H244454 7.733 0.953 0.649 -0.2501 -0.4880 -0.4282 +44283TIP3 OH244455 0.311 9.896 3.863 -0.0172 0.0383 -0.6375 +44283TIP3 H144456 0.296 9.813 3.817 -1.5222 -0.1803 0.1919 +44283TIP3 H244457 0.324 9.870 3.954 1.5758 0.5795 -0.6742 +44284TIP3 OH244458 0.497 3.262 21.218 0.4799 -0.0971 0.3740 +44284TIP3 H144459 0.545 3.263 21.301 0.3283 0.7131 0.4585 +44284TIP3 H244460 0.408 3.239 21.242 1.0095 -2.8189 0.0848 +44285TIP3 OH244461 3.090 5.059 22.653 0.3011 0.4467 -0.4516 +44285TIP3 H144462 3.113 5.056 22.746 -0.0625 0.4058 -0.3605 +44285TIP3 H244463 3.017 4.998 22.644 -0.5326 1.4194 -0.5030 +44286TIP3 OH244464 2.982 9.046 22.596 0.5061 0.0051 -0.1447 +44286TIP3 H144465 2.952 9.072 22.683 2.5986 -0.1423 0.6561 +44286TIP3 H244466 2.998 8.952 22.604 0.0909 -0.1378 -0.9032 +44287TIP3 OH244467 9.324 8.488 23.223 -0.4415 0.4987 0.5560 +44287TIP3 H144468 9.390 8.549 23.255 0.2191 0.0168 0.1362 +44287TIP3 H244469 9.248 8.542 23.205 -0.3063 0.9996 1.4586 +44288TIP3 OH244470 10.689 6.591 22.323 -0.0757 0.0080 0.4792 +44288TIP3 H144471 10.750 6.664 22.329 -0.0491 -0.0374 0.7582 +44288TIP3 H244472 10.663 6.573 22.413 -1.8733 1.1846 0.2352 +44289TIP3 OH244473 9.897 4.930 23.383 -0.6942 0.7132 1.2700 +44289TIP3 H144474 9.944 4.851 23.409 -0.0098 0.9613 0.8125 +44289TIP3 H244475 9.890 4.981 23.464 1.1478 1.3453 1.0606 +44290TIP3 OH244476 9.516 7.536 21.607 -0.4008 0.3733 0.0128 +44290TIP3 H144477 9.464 7.577 21.539 -0.5213 0.5146 0.1887 +44290TIP3 H244478 9.604 7.571 21.595 -0.2202 -0.2693 -0.6213 +44291TIP3 OH244479 10.774 2.105 21.840 0.6078 -0.7916 0.3102 +44291TIP3 H144480 10.855 2.127 21.793 -0.0959 -1.1623 -1.1326 +44291TIP3 H244481 10.756 2.015 21.815 0.6558 -1.2985 2.0098 +44292TIP3 OH244482 9.368 11.358 1.311 -0.6989 -0.7709 -0.0237 +44292TIP3 H144483 9.362 11.339 1.404 -0.8524 -1.0590 -0.0920 +44292TIP3 H244484 9.440 11.303 1.279 -1.0836 -1.1750 -0.2034 +44293TIP3 OH244485 5.186 7.247 1.510 -0.3806 -0.5490 -0.0032 +44293TIP3 H144486 5.108 7.238 1.565 0.4382 -0.4079 1.2134 +44293TIP3 H244487 5.152 7.241 1.420 -1.6767 -1.4086 0.4984 +44294TIP3 OH244488 6.581 7.379 0.655 -0.5979 -0.4600 0.0483 +44294TIP3 H144489 6.595 7.329 0.735 1.7313 -0.2723 -0.1499 +44294TIP3 H244490 6.537 7.318 0.596 1.5893 -2.1655 0.0312 +44295TIP3 OH244491 4.489 0.906 20.701 -0.0034 -0.4641 -0.0112 +44295TIP3 H144492 4.437 0.948 20.769 0.3780 -1.0083 0.6333 +44295TIP3 H244493 4.517 0.978 20.644 0.6200 0.1545 1.0563 +44296TIP3 OH244494 7.161 2.003 21.140 0.5202 -0.0252 0.3652 +44296TIP3 H144495 7.241 1.956 21.116 -0.8067 -2.5736 0.6240 +44296TIP3 H244496 7.103 1.935 21.175 -1.7309 1.7621 0.2877 +44297TIP3 OH244497 8.531 6.788 23.221 0.1187 0.1736 -0.3296 +44297TIP3 H144498 8.556 6.868 23.269 1.0008 0.6499 -1.5271 +44297TIP3 H244499 8.460 6.750 23.273 0.5899 1.0192 0.9872 +44298TIP3 OH244500 8.136 7.629 20.512 0.1120 0.0924 0.2608 +44298TIP3 H144501 8.182 7.548 20.493 -0.9177 -1.0110 2.1278 +44298TIP3 H244502 8.206 7.694 20.524 0.9628 -0.5664 -0.9409 +44299TIP3 OH244503 10.985 5.987 23.052 0.3188 -0.2237 -0.3044 +44299TIP3 H144504 10.895 5.960 23.035 0.6797 -0.9669 -1.1091 +44299TIP3 H244505 11.027 5.987 22.966 1.5005 -1.4491 0.2341 +44300TIP3 OH244506 5.750 7.093 1.457 -0.0448 -0.1523 0.3649 +44300TIP3 H144507 5.683 7.161 1.457 -0.9543 -0.9924 -0.7746 +44300TIP3 H244508 5.706 7.017 1.495 0.7836 -0.2752 1.1050 +44301TIP3 OH244509 4.735 5.665 1.601 -0.2060 0.4058 -0.6345 +44301TIP3 H144510 4.771 5.716 1.673 0.4494 -0.2711 -0.4766 +44301TIP3 H244511 4.695 5.731 1.543 -0.5655 0.9683 0.2291 +44302TIP3 OH244512 9.234 10.090 0.800 -0.1255 -0.0690 0.0701 +44302TIP3 H144513 9.175 10.157 0.764 -0.2368 0.1995 0.7342 +44302TIP3 H244514 9.183 10.009 0.796 -0.8219 0.2914 1.3055 +44303TIP3 OH244515 8.054 8.833 3.921 -0.4560 0.1387 0.2410 +44303TIP3 H144516 8.072 8.911 3.869 0.7741 -1.1923 -1.4506 +44303TIP3 H244517 7.959 8.821 3.916 -0.4165 0.3625 -1.2213 +44304TIP3 OH244518 9.433 5.219 4.063 0.6856 0.6015 0.2065 +44304TIP3 H144519 9.515 5.169 4.065 0.5283 0.3597 0.8154 +44304TIP3 H244520 9.460 5.307 4.037 0.6846 -0.2884 -3.3533 +44305TIP3 OH244521 5.984 3.093 3.164 -0.4812 0.0581 0.2247 +44305TIP3 H144522 5.960 3.052 3.247 -1.1048 -0.5966 -0.2739 +44305TIP3 H244523 6.080 3.094 3.165 -0.4159 -1.8281 0.0673 +44306TIP3 OH244524 1.584 11.291 1.114 0.2618 0.1731 0.5716 +44306TIP3 H144525 1.531 11.371 1.108 -0.5945 -0.4834 -1.3059 +44306TIP3 H244526 1.652 11.313 1.177 0.0610 2.4052 0.1080 +44307TIP3 OH244527 4.685 6.776 4.608 -0.2704 -0.0083 0.1837 +44307TIP3 H144528 4.599 6.737 4.590 -0.4709 -0.4448 1.9113 +44307TIP3 H244529 4.744 6.732 4.546 -0.8423 -1.6460 0.7345 +44308TIP3 OH244530 8.122 5.695 3.987 0.2756 0.3376 -0.1048 +44308TIP3 H144531 8.148 5.622 3.930 0.1750 -1.0568 1.5383 +44308TIP3 H244532 8.187 5.695 4.057 -0.3193 1.1736 0.4681 +44309TIP3 OH244533 9.077 6.101 22.985 -0.2874 0.0549 0.3671 +44309TIP3 H144534 9.164 6.103 22.945 -0.6343 -1.3830 -0.5517 +44309TIP3 H244535 9.093 6.113 23.078 0.8341 0.3762 0.1528 +44310TIP3 OH244536 10.425 7.118 2.853 -0.1413 0.1379 -0.1561 +44310TIP3 H144537 10.496 7.147 2.911 2.5449 -1.9723 -2.1461 +44310TIP3 H244538 10.438 7.023 2.846 -2.3308 -0.0963 -1.7351 +44311TIP3 OH244539 6.059 6.896 3.296 0.0445 0.1555 -0.5321 +44311TIP3 H144540 6.144 6.855 3.278 0.3842 -0.0364 1.2539 +44311TIP3 H244541 5.996 6.825 3.289 0.2298 -0.0165 -0.4733 +44312TIP3 OH244542 4.055 2.352 2.330 -0.4827 -0.0798 -0.3966 +44312TIP3 H144543 4.045 2.406 2.252 0.2268 2.3111 1.0724 +44312TIP3 H244544 3.977 2.371 2.383 -0.1347 -0.3631 0.2349 +44313TIP3 OH244545 10.026 9.004 3.291 -0.4114 0.3753 -0.0271 +44313TIP3 H144546 10.011 8.999 3.385 -2.5476 0.8010 -0.3065 +44313TIP3 H244547 10.048 8.914 3.266 0.7109 0.3520 0.9147 +44314TIP3 OH244548 9.411 10.078 21.835 -0.0404 -0.3743 0.2525 +44314TIP3 H144549 9.367 10.156 21.801 1.0664 0.1057 -0.0980 +44314TIP3 H244550 9.368 10.005 21.789 -0.9688 0.0284 0.4682 +44315TIP3 OH244551 2.522 4.991 2.795 0.8677 0.0008 -0.0831 +44315TIP3 H144552 2.431 4.966 2.809 1.1042 -0.9382 -0.1678 +44315TIP3 H244553 2.527 5.082 2.825 -0.0607 0.0128 0.0505 +44316TIP3 OH244554 2.791 0.892 23.396 -0.0669 -0.3963 0.1197 +44316TIP3 H144555 2.841 0.811 23.405 -0.3856 -0.4010 3.1441 +44316TIP3 H244556 2.848 0.960 23.434 -1.0004 0.1845 0.5442 +44317TIP3 OH244557 3.870 1.265 21.765 0.3343 -0.2399 0.0926 +44317TIP3 H144558 3.798 1.284 21.825 0.0686 -0.4957 -0.1388 +44317TIP3 H244559 3.949 1.281 21.815 0.1143 -0.4746 0.5213 +44318TIP3 OH244560 5.020 3.313 3.024 -0.2012 -0.2140 -0.4993 +44318TIP3 H144561 4.982 3.361 2.950 0.0722 -0.5140 -0.8415 +44318TIP3 H244562 5.061 3.380 3.078 -3.6402 0.5208 1.4357 +44319TIP3 OH244563 10.331 6.636 20.250 -0.0578 0.2133 0.1107 +44319TIP3 H144564 10.355 6.554 20.292 0.8302 0.4242 0.0327 +44319TIP3 H244565 10.295 6.610 20.165 0.3921 -0.0832 0.0101 +44320TIP3 OH244566 2.606 0.612 22.333 -0.4076 -0.1734 -0.0307 +44320TIP3 H144567 2.618 0.625 22.239 1.1344 0.7260 0.2481 +44320TIP3 H244568 2.695 0.618 22.369 -1.0062 -0.2170 1.5177 +44321TIP3 OH244569 1.139 1.470 0.856 -0.0910 -0.0976 0.2999 +44321TIP3 H144570 1.070 1.442 0.796 0.0732 -0.7040 0.3847 +44321TIP3 H244571 1.150 1.564 0.838 -0.4330 -0.1516 -0.2214 +44322TIP3 OH244572 8.039 5.629 21.326 0.4631 0.2928 -0.0581 +44322TIP3 H144573 8.105 5.637 21.257 -0.8728 -0.4438 -1.4982 +44322TIP3 H244574 7.971 5.691 21.301 -0.2776 -0.3528 0.3132 +44323TIP3 OH244575 1.889 1.104 21.231 -0.4331 0.9581 -0.3517 +44323TIP3 H144576 1.804 1.076 21.265 -0.5096 0.1386 -1.1962 +44323TIP3 H244577 1.946 1.105 21.308 -0.1368 -2.6053 -0.3507 +44324TIP3 OH244578 3.889 0.196 2.601 -0.5913 0.4793 0.0382 +44324TIP3 H144579 3.829 0.212 2.528 -0.8469 1.0483 0.3637 +44324TIP3 H244580 3.831 0.181 2.676 -0.5645 -4.8336 -0.6201 +44325TIP3 OH244581 5.405 4.769 2.674 0.9182 -0.0640 -0.0784 +44325TIP3 H144582 5.310 4.779 2.677 0.8849 0.3393 -1.6419 +44325TIP3 H244583 5.427 4.780 2.582 2.3940 -1.0706 0.1291 +44326TIP3 OH244584 2.946 10.726 2.865 0.1540 0.1782 -0.2545 +44326TIP3 H144585 2.919 10.640 2.834 0.3393 1.0355 -2.9935 +44326TIP3 H244586 2.887 10.743 2.939 -1.4480 -1.3254 -1.0944 +44327TIP3 OH244587 3.044 4.216 22.469 0.0929 -0.5281 0.5500 +44327TIP3 H144588 3.074 4.139 22.518 -0.5891 -0.8443 0.4902 +44327TIP3 H244589 3.124 4.263 22.447 0.5108 -1.1263 0.7470 +44328TIP3 OH244590 4.008 8.379 23.018 -0.0900 -0.0898 -1.0098 +44328TIP3 H144591 4.004 8.300 22.964 2.4792 0.0518 -1.5076 +44328TIP3 H244592 4.016 8.451 22.955 0.7492 0.2733 -0.4980 +44329TIP3 OH244593 9.320 0.838 20.924 -0.5835 -0.2653 -0.2356 +44329TIP3 H144594 9.415 0.846 20.910 -0.8966 1.6909 -1.5904 +44329TIP3 H244595 9.287 0.798 20.843 -0.9026 -1.4378 0.4382 +44330TIP3 OH244596 2.033 11.119 2.231 0.2813 -0.3583 -0.5199 +44330TIP3 H144597 2.098 11.184 2.256 0.2154 -0.1860 -0.7874 +44330TIP3 H244598 2.077 11.034 2.241 -0.1394 -0.3967 1.4216 +44331TIP3 OH244599 6.207 11.561 20.669 -0.1650 0.2538 -0.1143 +44331TIP3 H144600 6.209 11.633 20.606 -0.0081 0.4299 0.0926 +44331TIP3 H244601 6.149 11.592 20.738 -0.0985 0.1796 -0.0250 +44332TIP3 OH244602 2.689 1.541 2.426 0.6357 0.2192 0.8621 +44332TIP3 H144603 2.769 1.552 2.375 -0.0244 1.1963 -0.0336 +44332TIP3 H244604 2.694 1.452 2.460 1.6135 -0.0992 -0.0452 +44333TIP3 OH244605 5.811 3.792 22.708 -0.4063 -0.7001 0.0842 +44333TIP3 H144606 5.887 3.760 22.659 1.6413 0.3474 2.3577 +44333TIP3 H244607 5.802 3.730 22.781 -0.4231 0.3075 0.9562 +44334TIP3 OH244608 7.631 7.329 1.854 0.0811 -0.3586 -0.2407 +44334TIP3 H144609 7.679 7.249 1.833 1.7871 0.9891 -1.7871 +44334TIP3 H244610 7.612 7.369 1.769 -2.6262 -0.1025 0.3853 +44335TIP3 OH244611 10.375 7.607 22.565 0.0365 -0.0932 0.0474 +44335TIP3 H144612 10.430 7.537 22.602 -1.3072 -0.2459 1.8581 +44335TIP3 H244613 10.395 7.683 22.619 -1.5531 -0.1735 0.7897 +44336TIP3 OH244614 0.988 1.477 21.177 0.2206 -0.2610 -0.4691 +44336TIP3 H144615 1.044 1.548 21.146 1.9096 0.3830 3.4856 +44336TIP3 H244616 0.922 1.521 21.230 -0.1091 -1.4738 0.1424 +44337TIP3 OH244617 7.948 10.498 20.067 -0.0255 -0.3167 -0.4486 +44337TIP3 H144618 7.902 10.578 20.041 1.0041 0.5500 0.2988 +44337TIP3 H244619 7.892 10.427 20.035 -0.9521 0.6890 -1.1597 +44338TIP3 OH244620 5.554 2.249 3.919 0.2575 0.1071 -0.1144 +44338TIP3 H144621 5.590 2.323 3.967 0.9025 -1.2558 1.5998 +44338TIP3 H244622 5.630 2.200 3.889 -0.1530 -0.6408 0.0386 +44339TIP3 OH244623 8.739 10.512 0.897 -0.0359 -0.8073 -0.4641 +44339TIP3 H144624 8.657 10.526 0.849 -0.1939 1.0983 0.2618 +44339TIP3 H244625 8.713 10.476 0.981 -0.3477 1.2132 0.3699 +44340TIP3 OH244626 0.604 10.664 1.013 0.0422 -0.0578 0.3167 +44340TIP3 H144627 0.598 10.756 1.038 -0.0664 0.0777 -0.2082 +44340TIP3 H244628 0.686 10.634 1.053 1.0656 0.7660 -1.0742 +44341TIP3 OH244629 8.987 2.348 1.892 0.0323 -0.0857 -0.1994 +44341TIP3 H144630 8.919 2.358 1.826 -0.2270 -0.2617 0.0386 +44341TIP3 H244631 8.940 2.326 1.972 0.2472 1.1458 0.2973 +44342TIP3 OH244632 6.091 9.304 1.029 0.0248 0.1666 0.2683 +44342TIP3 H144633 6.027 9.350 1.083 0.0639 -0.6088 0.9847 +44342TIP3 H244634 6.144 9.374 0.991 -1.3069 0.8311 -0.4530 +44343TIP3 OH244635 5.256 6.754 20.103 0.2942 -0.3202 -0.0437 +44343TIP3 H144636 5.187 6.738 20.167 0.2874 -1.6731 -0.3516 +44343TIP3 H244637 5.332 6.779 20.156 0.2821 -1.3884 0.5174 +44344TIP3 OH244638 2.626 11.588 2.032 0.4540 0.2820 -0.0116 +44344TIP3 H144639 2.697 11.642 2.066 0.8573 0.0576 -0.4876 +44344TIP3 H244640 2.632 11.597 1.937 -1.4104 1.8601 -0.0285 +44345TIP3 OH244641 3.359 8.836 21.606 -0.7265 0.4272 -0.9684 +44345TIP3 H144642 3.392 8.884 21.530 1.2912 0.9310 0.1705 +44345TIP3 H244643 3.371 8.897 21.679 -3.0231 0.1213 -0.2494 +44346TIP3 OH244644 8.301 11.107 22.717 0.1477 0.1040 -0.5662 +44346TIP3 H144645 8.292 11.030 22.774 -0.5268 -0.1745 -1.0299 +44346TIP3 H244646 8.309 11.070 22.629 0.8746 0.5402 -0.6942 +44347TIP3 OH244647 0.792 4.676 22.140 0.1620 0.1864 0.4802 +44347TIP3 H144648 0.714 4.622 22.133 1.7755 -2.1810 -0.8200 +44347TIP3 H244649 0.839 4.641 22.216 2.7630 -2.6511 -2.1788 +44348TIP3 OH244650 2.980 2.810 21.092 0.1113 -0.0539 0.5513 +44348TIP3 H144651 3.070 2.839 21.076 -0.1157 1.1811 1.3901 +44348TIP3 H244652 2.960 2.842 21.180 -0.3100 -2.4343 1.3824 +44349TIP3 OH244653 0.482 3.154 20.341 0.1238 0.2146 -0.3163 +44349TIP3 H144654 0.427 3.102 20.282 -1.3360 1.2642 0.0755 +44349TIP3 H244655 0.423 3.183 20.410 1.2345 1.1628 0.2789 +44350TIP3 OH244656 8.604 10.425 2.698 0.4772 -0.5876 0.3523 +44350TIP3 H144657 8.527 10.391 2.653 0.2606 -0.3049 0.5057 +44350TIP3 H244658 8.571 10.453 2.783 0.9181 -1.2812 0.7559 +44351TIP3 OH244659 2.736 2.141 2.062 0.1830 0.1042 0.1111 +44351TIP3 H144660 2.689 2.207 2.011 -0.8052 -0.4843 0.2212 +44351TIP3 H244661 2.708 2.157 2.152 1.3264 0.6565 0.3786 +44352TIP3 OH244662 1.534 8.006 19.675 -0.0541 -0.3991 -0.0244 +44352TIP3 H144663 1.444 8.005 19.643 -0.1628 -0.4250 0.2811 +44352TIP3 H244664 1.538 7.936 19.740 0.1739 -0.3668 -0.0024 +44353TIP3 OH244665 11.462 9.868 1.110 0.1494 -0.2525 -0.0062 +44353TIP3 H144666 11.472 9.777 1.139 0.2547 -0.6331 -1.1829 +44353TIP3 H244667 11.436 9.861 1.019 -0.3023 0.9074 0.0208 +44354TIP3 OH244668 7.447 4.333 20.367 0.6742 -0.4575 -0.3044 +44354TIP3 H144669 7.518 4.360 20.424 -0.1116 0.9360 0.0604 +44354TIP3 H244670 7.375 4.392 20.389 -0.5866 -1.7859 -0.6985 +44355TIP3 OH244671 0.620 6.814 18.857 -0.3193 1.0125 -0.3574 +44355TIP3 H144672 0.538 6.844 18.896 -0.8242 0.2770 -0.8256 +44355TIP3 H244673 0.611 6.834 18.763 -1.4395 -2.0455 -1.0406 +44356TIP3 OH244674 10.816 10.301 3.269 -0.1371 0.0923 -0.0191 +44356TIP3 H144675 10.878 10.372 3.252 0.0896 0.3491 1.6951 +44356TIP3 H244676 10.837 10.271 3.358 -1.2221 -1.1093 -0.1319 +44357TIP3 OH244677 1.322 4.836 22.149 0.4643 -0.0919 0.4760 +44357TIP3 H144678 1.336 4.904 22.083 -0.0173 -1.9420 -1.6502 +44357TIP3 H244679 1.410 4.803 22.168 0.4467 -1.3779 -1.3778 +44358TIP3 OH244680 2.097 9.747 2.353 -0.2172 0.9448 0.2536 +44358TIP3 H144681 2.060 9.720 2.269 0.0112 0.3325 0.3465 +44358TIP3 H244682 2.139 9.668 2.387 -1.4959 0.7889 1.5925 +44359TIP3 OH244683 4.341 11.542 23.382 0.2150 0.2109 -0.8780 +44359TIP3 H144684 4.309 11.580 23.464 0.5928 -1.9188 0.3203 +44359TIP3 H244685 4.415 11.597 23.357 2.6785 -1.2566 2.3896 +44360TIP3 OH244686 2.085 4.155 22.059 -0.3114 -0.3829 0.7382 +44360TIP3 H144687 2.076 4.064 22.031 0.0896 -0.4051 0.6802 +44360TIP3 H244688 2.097 4.150 22.154 0.7087 -0.4558 0.6137 +44361TIP3 OH244689 3.946 1.663 23.159 -0.0842 -0.4330 0.0106 +44361TIP3 H144690 3.900 1.584 23.131 -1.4173 0.4044 -0.2977 +44361TIP3 H244691 3.902 1.734 23.111 1.8363 0.3886 -0.6004 +44362TIP3 OH244692 7.956 3.765 3.554 0.1946 -0.3707 0.2455 +44362TIP3 H144693 7.928 3.855 3.569 -0.3104 -0.2126 -1.3980 +44362TIP3 H244694 8.051 3.767 3.564 0.1353 0.2251 0.7340 +44363TIP3 OH244695 4.858 6.458 22.989 -0.6915 0.0432 0.8104 +44363TIP3 H144696 4.795 6.420 23.051 -0.7541 0.5820 1.0873 +44363TIP3 H244697 4.917 6.510 23.044 -0.0186 -0.4289 0.5470 +44364TIP3 OH244698 4.780 3.285 3.144 -0.2943 -0.1620 -0.2319 +44364TIP3 H144699 4.778 3.358 3.206 -0.0572 -0.9479 0.7214 +44364TIP3 H244700 4.862 3.296 3.097 -1.2909 1.4631 -1.7090 +44365TIP3 OH244701 10.117 0.260 20.788 0.5142 0.2278 -0.5560 +44365TIP3 H144702 10.072 0.179 20.763 -1.4969 1.5995 -1.6576 +44365TIP3 H244703 10.153 0.294 20.706 3.2128 -0.5253 0.2009 +44366TIP3 OH244704 7.630 4.474 2.009 -0.1791 -0.0487 0.4821 +44366TIP3 H144705 7.718 4.477 1.973 -0.4979 1.2458 -0.2733 +44366TIP3 H244706 7.590 4.557 1.981 -0.6879 0.7548 3.2466 +44367TIP3 OH244707 11.133 8.904 22.336 -0.2827 0.4078 -0.0810 +44367TIP3 H144708 11.217 8.946 22.320 0.8106 -1.0329 1.5227 +44367TIP3 H244709 11.073 8.976 22.355 0.4554 1.4763 -1.6429 +44368TIP3 OH244710 3.249 0.011 0.278 -0.2287 0.8084 0.8913 +44368TIP3 H144711 3.227 0.099 0.310 0.5538 1.0624 0.7664 +44368TIP3 H244712 3.263 -0.041 0.357 -2.5128 0.2831 1.0040 +44369TIP3 OH244713 2.598 2.621 21.115 -0.0079 -0.0183 -0.0354 +44369TIP3 H144714 2.678 2.614 21.062 0.4455 3.0033 0.0426 +44369TIP3 H244715 2.598 2.712 21.145 -2.1954 -0.6260 2.1009 +44370TIP3 OH244716 5.027 2.169 1.059 0.2441 -0.2750 -0.2326 +44370TIP3 H144717 4.945 2.124 1.080 -0.1610 -0.1145 -1.4281 +44370TIP3 H244718 5.043 2.225 1.135 0.1791 -1.5895 0.7874 +44371TIP3 OH244719 11.387 9.364 22.730 0.2005 0.1395 0.5019 +44371TIP3 H144720 11.464 9.319 22.694 0.7617 -0.3881 2.2247 +44371TIP3 H244721 11.410 9.379 22.822 -1.2629 1.1339 0.7347 +44372TIP3 OH244722 10.017 1.870 0.618 -0.4128 0.5634 -0.3696 +44372TIP3 H144723 9.972 1.884 0.535 0.7804 -1.2417 -1.3924 +44372TIP3 H244724 9.970 1.796 0.658 0.6588 -0.3386 -0.7374 +44373TIP3 OH244725 3.142 1.572 23.285 -0.2727 -0.1413 0.6406 +44373TIP3 H144726 3.209 1.540 23.224 0.4287 1.5180 0.5099 +44373TIP3 H244727 3.097 1.641 23.238 -0.3397 0.5394 1.6705 +44374TIP3 OH244728 0.532 10.910 20.705 -0.3246 -0.5839 -0.4483 +44374TIP3 H144729 0.466 10.948 20.648 1.2169 -0.2820 -2.1504 +44374TIP3 H244730 0.568 10.837 20.654 0.2370 -1.1235 0.6799 +44375TIP3 OH244731 2.805 9.680 20.649 -0.1733 0.2287 -0.0881 +44375TIP3 H144732 2.764 9.766 20.659 0.5907 0.5960 -0.0058 +44375TIP3 H244733 2.770 9.629 20.722 2.1322 1.6131 2.1598 +44376TIP3 OH244734 1.469 0.852 19.981 0.0402 0.2935 0.7248 +44376TIP3 H144735 1.461 0.759 19.961 0.3456 0.4073 0.0541 +44376TIP3 H244736 1.452 0.858 20.075 2.0659 -0.7085 1.2057 +44377TIP3 OH244737 0.558 11.363 22.165 0.5228 0.6837 -0.4210 +44377TIP3 H144738 0.608 11.285 22.144 1.2805 0.9236 0.4081 +44377TIP3 H244739 0.505 11.380 22.087 0.9089 -0.2155 -0.8916 +44378TIP3 OH244740 10.274 1.477 20.563 0.3150 0.0953 0.5073 +44378TIP3 H144741 10.265 1.531 20.484 1.3442 -1.7034 -0.9454 +44378TIP3 H244742 10.185 1.469 20.597 -0.1577 0.9202 -0.4737 +44379TIP3 OH244743 10.427 5.234 22.426 0.0274 -0.1339 0.0021 +44379TIP3 H144744 10.415 5.288 22.504 0.6874 -1.1369 0.8285 +44379TIP3 H244745 10.451 5.297 22.357 -2.4769 0.9990 0.0758 +44380TIP3 OH244746 0.545 3.356 19.485 -0.2271 0.1533 0.3162 +44380TIP3 H144747 0.534 3.280 19.429 -0.3558 -0.8015 1.5936 +44380TIP3 H244748 0.631 3.392 19.461 1.6210 -2.5973 2.1527 +44381TIP3 OH244749 6.098 3.632 2.655 -0.4347 -0.1743 0.3813 +44381TIP3 H144750 6.153 3.555 2.672 -1.0803 -0.2785 2.2704 +44381TIP3 H244751 6.157 3.706 2.667 -0.1917 -0.3301 0.1712 +44382TIP3 OH244752 10.282 3.372 20.747 0.0012 0.4974 -0.8589 +44382TIP3 H144753 10.320 3.422 20.674 2.1879 0.1148 -0.0702 +44382TIP3 H244754 10.356 3.322 20.783 -1.5737 -1.3630 -0.0238 +44383TIP3 OH244755 5.213 8.942 4.138 -0.0693 0.0978 0.3206 +44383TIP3 H144756 5.203 8.867 4.197 1.5197 0.3923 1.0397 +44383TIP3 H244757 5.181 8.910 4.054 -0.1377 -1.1450 0.7870 +44384TIP3 OH244758 4.779 1.969 23.418 0.5556 -0.1190 0.0538 +44384TIP3 H144759 4.725 2.046 23.400 -1.4048 -0.6828 2.8601 +44384TIP3 H244760 4.832 1.994 23.494 0.8959 -1.0966 0.1539 +44385TIP3 OH244761 4.592 9.913 19.730 0.1712 -0.1390 -0.0435 +44385TIP3 H144762 4.681 9.947 19.737 0.4316 -0.4641 -1.4221 +44385TIP3 H244763 4.571 9.880 19.817 0.6200 1.7943 0.8413 +44386TIP3 OH244764 5.286 7.717 0.170 -0.0925 -0.0306 0.2598 +44386TIP3 H144765 5.341 7.794 0.157 0.1767 -0.3024 -0.1992 +44386TIP3 H244766 5.232 7.712 0.091 0.5773 -0.8774 -0.1646 +44387TIP3 OH244767 9.520 3.413 0.058 -0.6288 0.6710 -0.6853 +44387TIP3 H144768 9.597 3.450 0.100 -0.2809 -0.3502 -0.3811 +44387TIP3 H244769 9.534 3.426 -0.036 0.3780 -0.3195 -0.6999 +44388TIP3 OH244770 8.664 10.152 23.541 0.3787 0.9242 -0.2730 +44388TIP3 H144771 8.620 10.219 23.488 0.7746 1.5017 0.1149 +44388TIP3 H244772 8.608 10.141 23.618 1.0044 1.8253 0.3313 +44389TIP3 OH244773 6.793 7.091 0.594 -0.0720 0.5103 0.3758 +44389TIP3 H144774 6.740 7.101 0.674 0.7492 0.9913 0.8730 +44389TIP3 H244775 6.734 7.050 0.532 -0.1981 -1.6524 1.8085 +44390TIP3 OH244776 0.056 2.134 20.518 0.3333 0.1659 0.6576 +44390TIP3 H144777 0.100 2.058 20.557 0.5790 0.4838 1.0041 +44390TIP3 H244778 0.119 2.205 20.524 0.2779 0.2872 -0.1055 +44391TIP3 OH244779 7.174 4.983 0.561 0.2056 0.4359 -0.0978 +44391TIP3 H144780 7.106 5.048 0.578 0.3562 0.6538 -0.3266 +44391TIP3 H244781 7.128 4.910 0.519 -0.1596 -0.0744 1.1260 +44392TIP3 OH244782 1.468 4.291 1.881 -0.2980 -0.6364 -0.0354 +44392TIP3 H144783 1.446 4.379 1.850 0.5447 -0.3984 0.0236 +44392TIP3 H244784 1.428 4.286 1.968 -1.0518 -0.6175 -0.3739 +44393TIP3 OH244785 1.531 3.912 0.091 -0.3240 0.3489 -0.7504 +44393TIP3 H144786 1.601 3.882 0.150 -0.9309 0.6070 0.1189 +44393TIP3 H244787 1.573 3.978 0.037 -0.0263 0.9542 0.1855 +44394TIP3 OH244788 1.320 1.266 0.613 0.2863 0.0605 0.3656 +44394TIP3 H144789 1.233 1.227 0.609 0.4539 -0.3298 0.4366 +44394TIP3 H244790 1.356 1.251 0.525 0.5945 -0.5287 0.5842 +44395TIP3 OH244791 10.039 8.045 2.584 -0.1754 -0.1026 0.1683 +44395TIP3 H144792 9.952 8.080 2.563 0.9947 1.8086 -1.9052 +44395TIP3 H244793 10.084 8.042 2.500 2.2979 0.5615 1.3866 +44396TIP3 OH244794 4.169 1.562 3.649 -0.4436 -0.0672 -0.2790 +44396TIP3 H144795 4.098 1.502 3.671 -0.6085 1.1335 3.0315 +44396TIP3 H244796 4.230 1.554 3.722 0.9191 1.7369 -1.1511 +44397TIP3 OH244797 11.244 5.127 2.808 0.1117 0.0904 0.4124 +44397TIP3 H144798 11.211 5.038 2.798 -0.4612 0.4827 -1.6760 +44397TIP3 H244799 11.170 5.183 2.784 0.8501 1.0999 0.4419 +44398TIP3 OH244800 6.943 4.760 20.920 0.5341 -0.0808 0.0013 +44398TIP3 H144801 6.896 4.696 20.973 1.9063 -0.1712 1.1815 +44398TIP3 H244802 6.989 4.707 20.855 -0.6335 -0.0224 -0.9018 +44399TIP3 OH244803 8.870 4.587 2.966 0.2230 0.2081 0.3796 +44399TIP3 H144804 8.807 4.526 2.928 1.0183 1.2217 -2.8574 +44399TIP3 H244805 8.855 4.581 3.061 -1.1002 -3.4205 0.0975 +44400TIP3 OH244806 8.451 11.672 1.038 0.1820 0.0706 -0.0171 +44400TIP3 H144807 8.443 11.601 0.975 -0.7626 0.9194 -0.8906 +44400TIP3 H244808 8.389 11.650 1.108 1.6245 -1.1504 0.9525 +44401TIP3 OH244809 6.026 6.051 22.977 -0.3332 -0.3469 -0.1770 +44401TIP3 H144810 5.987 6.017 23.058 -0.8633 -1.3033 -0.8168 +44401TIP3 H244811 5.987 5.998 22.907 -0.0541 0.6113 -1.0864 +44402TIP3 OH244812 3.687 6.212 1.108 -0.6734 0.5462 -0.0520 +44402TIP3 H144813 3.749 6.149 1.146 0.2898 1.5357 0.0537 +44402TIP3 H244814 3.742 6.285 1.079 -1.8505 1.7359 0.6300 +44403TIP3 OH244815 1.961 0.172 3.034 -0.7950 -0.4134 -0.0876 +44403TIP3 H144816 2.001 0.254 3.062 1.2807 -0.9892 -1.1842 +44403TIP3 H244817 1.869 0.180 3.061 -0.2279 1.4464 1.5369 +44404TIP3 OH244818 10.073 8.455 20.547 0.3641 -0.6037 -0.0188 +44404TIP3 H144819 9.983 8.423 20.538 -0.7144 2.4459 -1.5931 +44404TIP3 H244820 10.112 8.398 20.613 -1.7094 -3.9940 -1.4785 +44405TIP3 OH244821 2.183 0.448 0.769 0.6668 -0.5595 -0.0475 +44405TIP3 H144822 2.212 0.515 0.707 0.6061 -0.5664 -0.0842 +44405TIP3 H244823 2.096 0.423 0.737 0.5507 -0.4182 0.1570 +44406TIP3 OH244824 9.715 7.829 0.001 0.0533 -0.1450 0.3547 +44406TIP3 H144825 9.621 7.819 -0.009 -0.1837 1.7710 0.3423 +44406TIP3 H244826 9.727 7.871 0.086 0.6571 2.0946 -0.7604 +44407TIP3 OH244827 9.409 6.156 0.206 0.0888 -0.0791 -0.4142 +44407TIP3 H144828 9.496 6.138 0.241 -0.5220 -1.2374 0.5590 +44407TIP3 H244829 9.362 6.199 0.277 0.2306 1.7786 -1.3634 +44408TIP3 OH244830 11.382 6.548 2.110 -0.1298 0.1532 1.4436 +44408TIP3 H144831 11.293 6.565 2.078 0.4089 1.3795 0.5177 +44408TIP3 H244832 11.371 6.480 2.177 -1.6636 -0.2656 0.8079 +44409TIP3 OH244833 0.300 9.359 21.018 0.0138 0.2010 -0.3677 +44409TIP3 H144834 0.276 9.272 21.050 0.5733 0.5353 1.0182 +44409TIP3 H244835 0.262 9.420 21.082 -0.5783 1.0117 -1.4481 +44410TIP3 OH244836 8.622 4.629 21.785 0.3576 0.1826 -0.2108 +44410TIP3 H144837 8.659 4.703 21.833 2.1570 0.2128 -1.5615 +44410TIP3 H244838 8.604 4.564 21.853 -0.6943 1.5951 0.9277 +44411TIP3 OH244839 7.646 5.447 22.564 -0.5715 0.2177 0.7218 +44411TIP3 H144840 7.678 5.434 22.474 3.2493 0.2374 1.9229 +44411TIP3 H244841 7.664 5.538 22.583 -0.4142 -0.0381 1.8326 +44412TIP3 OH244842 10.147 3.390 20.977 0.4884 -0.4567 0.5279 +44412TIP3 H144843 10.204 3.385 20.900 1.5822 0.3444 1.2659 +44412TIP3 H244844 10.068 3.434 20.945 -0.0594 -2.2011 -0.6769 +44413TIP3 OH244845 7.007 1.665 3.130 -0.3821 0.2244 0.1367 +44413TIP3 H144846 6.912 1.655 3.121 -0.4285 1.7897 -1.7578 +44413TIP3 H244847 7.039 1.673 3.040 1.6983 -1.2436 0.6760 +44414TIP3 OH244848 7.079 10.195 0.199 0.1258 -0.5264 0.3186 +44414TIP3 H144849 7.035 10.194 0.114 3.1739 -2.2171 -1.4201 +44414TIP3 H244850 7.165 10.232 0.181 1.1926 -1.7546 2.4865 +44415TIP3 OH244851 3.374 9.234 21.484 0.4798 -0.5297 0.0011 +44415TIP3 H144852 3.287 9.252 21.519 -0.0144 -2.4993 -0.0897 +44415TIP3 H244853 3.388 9.301 21.418 -0.2907 0.7660 1.1011 +44416TIP3 OH244854 10.611 1.283 21.958 0.3295 -0.3478 0.2650 +44416TIP3 H144855 10.621 1.232 21.877 -2.2020 -0.1368 -0.2558 +44416TIP3 H244856 10.605 1.217 22.027 1.8491 -0.5532 0.2275 +44417TIP3 OH244857 8.676 1.781 3.982 0.3780 0.2805 0.2703 +44417TIP3 H144858 8.621 1.753 4.055 -0.1627 -1.3222 -0.7074 +44417TIP3 H244859 8.745 1.714 3.976 -1.8386 -2.0128 -3.1107 +44418TIP3 OH244860 1.926 10.131 23.503 0.0391 0.1982 -0.0573 +44418TIP3 H144861 2.019 10.152 23.496 0.1926 -0.3617 0.2652 +44418TIP3 H244862 1.923 10.056 23.561 -0.7052 0.9331 0.8863 +44419TIP3 OH244863 3.805 3.067 21.679 -0.8401 -0.4566 -1.1309 +44419TIP3 H144864 3.767 3.021 21.753 -2.5582 -1.3511 -2.5189 +44419TIP3 H244865 3.871 3.125 21.719 -0.1617 -2.4537 0.8593 +44420TIP3 OH244866 2.206 4.549 21.059 -0.6161 0.4011 -0.0712 +44420TIP3 H144867 2.253 4.577 20.981 -1.1612 2.3749 0.2711 +44420TIP3 H244868 2.253 4.588 21.132 -1.2341 0.1827 0.4574 +44421TIP3 OH244869 9.455 1.664 21.346 -0.1478 -0.0957 0.0572 +44421TIP3 H144870 9.538 1.651 21.300 1.1692 1.2581 1.9082 +44421TIP3 H244871 9.428 1.576 21.372 0.6911 -0.5547 -0.5602 +44422TIP3 OH244872 7.434 0.298 0.488 0.4307 -0.2009 -0.2344 +44422TIP3 H144873 7.437 0.240 0.412 1.9182 1.2816 -1.3738 +44422TIP3 H244874 7.440 0.239 0.563 -0.0837 -1.6393 -1.2801 +44423TIP3 OH244875 7.206 6.205 21.799 -0.0765 0.1090 0.3441 +44423TIP3 H144876 7.177 6.117 21.773 -1.7263 0.7797 -0.1845 +44423TIP3 H244877 7.250 6.192 21.883 0.2289 -1.2981 -0.0061 +44424TIP3 OH244878 5.884 5.442 1.915 -0.2905 -0.1147 -0.2348 +44424TIP3 H144879 5.793 5.427 1.941 -0.0077 -0.9592 0.3318 +44424TIP3 H244880 5.883 5.440 1.820 -0.6457 -1.6898 -0.2342 +44425TIP3 OH244881 5.090 2.716 1.967 0.4881 -0.5773 -0.4582 +44425TIP3 H144882 5.125 2.734 1.880 1.6798 0.2903 0.1741 +44425TIP3 H244883 5.127 2.784 2.023 0.0998 -1.3704 0.8180 +44426TIP3 OH244884 7.975 8.437 0.317 -0.5200 -0.1383 0.0014 +44426TIP3 H144885 7.994 8.468 0.228 0.5740 -0.7340 0.0080 +44426TIP3 H244886 7.964 8.343 0.307 0.4790 -0.3301 0.6214 +44427TIP3 OH244887 6.632 9.076 21.588 -0.1088 -0.2006 0.3418 +44427TIP3 H144888 6.554 9.086 21.534 0.3999 -0.6726 -0.5008 +44427TIP3 H244889 6.682 9.005 21.546 1.1849 0.6578 0.3622 +44428TIP3 OH244890 8.785 4.493 20.937 0.1805 -0.1659 -0.2710 +44428TIP3 H144891 8.718 4.441 20.981 1.9012 -1.5610 0.8258 +44428TIP3 H244892 8.830 4.431 20.879 0.7125 0.6621 -0.7694 +44429TIP3 OH244893 2.739 6.421 21.809 0.5467 0.2424 0.5281 +44429TIP3 H144894 2.756 6.396 21.900 -0.2757 2.5700 1.3991 +44429TIP3 H244895 2.648 6.395 21.793 0.4927 0.3856 0.5977 +44430TIP3 OH244896 10.934 4.723 23.154 0.1825 -0.1463 0.1379 +44430TIP3 H144897 10.980 4.760 23.079 1.9229 -2.4211 -0.0229 +44430TIP3 H244898 10.864 4.671 23.115 -1.0846 1.3453 0.2983 +44431TIP3 OH244899 0.829 2.763 1.164 0.6126 0.0038 0.6425 +44431TIP3 H144900 0.840 2.762 1.069 1.0250 0.6871 0.6692 +44431TIP3 H244901 0.735 2.772 1.177 0.5438 -0.1834 0.3006 +44432TIP3 OH244902 6.839 2.603 2.852 0.2970 0.1249 0.5389 +44432TIP3 H144903 6.820 2.658 2.776 0.4163 -2.0418 -1.1414 +44432TIP3 H244904 6.916 2.643 2.892 -0.0385 1.5714 -0.1895 +44433TIP3 OH244905 11.075 4.640 1.513 -0.3483 0.1784 -0.1235 +44433TIP3 H144906 11.136 4.607 1.447 -0.2470 0.6375 -0.2620 +44433TIP3 H244907 11.052 4.563 1.565 -0.7725 -0.2780 -0.9606 +44434TIP3 OH244908 3.250 9.587 20.827 -0.4023 0.0490 -0.5782 +44434TIP3 H144909 3.179 9.531 20.861 -0.0100 1.2871 2.5606 +44434TIP3 H244910 3.212 9.674 20.824 0.5636 0.4862 -0.3074 +44435TIP3 OH244911 11.639 3.817 0.603 -0.6634 0.1725 0.0326 +44435TIP3 H144912 11.653 3.732 0.644 -1.4913 0.6985 1.4870 +44435TIP3 H244913 11.546 3.834 0.616 -0.7099 0.8750 -1.1170 +44436TIP3 OH244914 2.245 7.021 21.771 -0.1583 0.1715 -0.3189 +44436TIP3 H144915 2.277 7.075 21.698 0.5772 1.0494 0.6216 +44436TIP3 H244916 2.169 7.068 21.805 -1.8138 -1.2992 -1.7860 +44437TIP3 OH244917 5.347 8.395 1.991 -0.1155 0.2943 -0.0122 +44437TIP3 H144918 5.380 8.347 1.915 1.2881 -0.6557 1.1444 +44437TIP3 H244919 5.412 8.464 2.006 0.6517 -0.7014 1.4295 +44438TIP3 OH244920 7.786 11.649 4.111 0.3087 0.0213 0.1301 +44438TIP3 H144921 7.829 11.731 4.134 -1.2256 1.0606 -0.5543 +44438TIP3 H244922 7.714 11.642 4.173 0.3875 -0.8007 0.1410 +44439TIP3 OH244923 4.032 4.580 1.531 -0.4043 0.2001 -0.1041 +44439TIP3 H144924 4.119 4.615 1.548 -1.1599 2.0973 0.0434 +44439TIP3 H244925 4.009 4.611 1.444 -1.4712 0.8878 0.4011 +44440TIP3 OH244926 3.899 8.591 1.246 -0.3260 -0.4890 -0.3960 +44440TIP3 H144927 3.987 8.563 1.273 -1.2408 -1.1120 2.1444 +44440TIP3 H244928 3.855 8.510 1.220 -0.7012 -0.4265 0.0383 +44441TIP3 OH244929 7.105 9.483 21.336 -0.2446 -0.3356 0.4881 +44441TIP3 H144930 7.063 9.398 21.345 0.3411 -0.6616 0.1816 +44441TIP3 H244931 7.197 9.468 21.358 0.0575 0.0159 -0.4496 +44442TIP3 OH244932 3.091 8.258 22.013 -0.3387 -0.5730 0.4399 +44442TIP3 H144933 3.106 8.182 22.070 -0.7675 -1.2998 -0.3857 +44442TIP3 H244934 3.140 8.237 21.933 -2.3827 -1.1231 -0.7261 +44443TIP3 OH244935 2.359 7.379 20.701 -0.8204 0.1396 -0.1581 +44443TIP3 H144936 2.403 7.434 20.765 -2.8508 0.1896 1.2679 +44443TIP3 H244937 2.320 7.441 20.639 -0.3451 0.1621 -0.4381 +44444TIP3 OH244938 5.893 5.268 23.392 0.2293 -0.6718 0.9035 +44444TIP3 H144939 5.985 5.243 23.401 0.6480 0.7440 0.9187 +44444TIP3 H244940 5.854 5.247 23.477 0.6693 -0.8080 1.0736 +44445TIP3 OH244941 2.477 9.029 1.245 -0.5688 -0.3243 -0.0290 +44445TIP3 H144942 2.401 9.085 1.234 -1.2190 -1.3582 -1.0557 +44445TIP3 H244943 2.545 9.069 1.191 -0.7427 -0.0336 -0.0314 +44446TIP3 OH244944 9.015 6.245 21.549 0.0888 -0.0584 0.3910 +44446TIP3 H144945 9.069 6.254 21.628 0.3137 -0.1855 0.2526 +44446TIP3 H244946 9.079 6.241 21.478 -0.1456 1.7083 0.0357 +44447TIP3 OH244947 4.519 0.578 1.203 -0.0247 -0.2388 -0.0747 +44447TIP3 H144948 4.467 0.541 1.275 2.6632 1.7661 3.2334 +44447TIP3 H244949 4.459 0.639 1.159 -1.6892 -1.2653 0.6838 +44448TIP3 OH244950 2.775 8.550 23.206 0.0206 -0.3338 0.1947 +44448TIP3 H144951 2.850 8.592 23.247 0.3294 0.1091 -0.7830 +44448TIP3 H244952 2.813 8.482 23.150 -0.1037 1.1657 -1.8337 +44449TIP3 OH244953 5.751 9.995 2.225 1.0257 0.4807 -0.6087 +44449TIP3 H144954 5.825 10.044 2.260 0.7894 -0.1992 0.9232 +44449TIP3 H244955 5.740 10.028 2.136 1.1403 2.8822 0.2133 +44450TIP3 OH244956 4.420 7.319 20.585 0.0827 0.2243 0.1979 +44450TIP3 H144957 4.404 7.290 20.675 0.8666 -0.5820 0.0842 +44450TIP3 H244958 4.460 7.244 20.542 1.3033 1.1715 -0.3639 +44451TIP3 OH244959 0.435 7.737 0.991 0.0201 -0.3983 0.1720 +44451TIP3 H144960 0.439 7.656 1.041 -2.6685 -0.4268 0.4561 +44451TIP3 H244961 0.451 7.806 1.055 1.3622 -0.6101 0.1023 +44452TIP3 OH244962 4.838 6.439 1.325 -0.0482 -0.2877 0.2329 +44452TIP3 H144963 4.800 6.393 1.399 -1.8275 1.7617 0.6925 +44452TIP3 H244964 4.906 6.495 1.364 -1.5056 1.3735 0.5324 +44453TIP3 OH244965 9.184 5.671 2.530 -0.1260 -0.1228 0.3876 +44453TIP3 H144966 9.270 5.711 2.522 0.7058 -1.7150 0.8774 +44453TIP3 H244967 9.174 5.653 2.623 -1.5005 1.0495 0.5082 +44454TIP3 OH244968 9.311 5.696 2.950 -0.0193 -0.1436 0.2829 +44454TIP3 H144969 9.353 5.621 2.992 1.3485 -0.0527 -0.8729 +44454TIP3 H244970 9.253 5.657 2.884 0.0478 -0.2069 0.2610 +44455TIP3 OH244971 1.674 8.550 19.745 0.2434 -0.1213 0.1771 +44455TIP3 H144972 1.734 8.499 19.691 -0.4869 -2.4257 1.4470 +44455TIP3 H244973 1.598 8.565 19.688 -0.2696 -2.0173 0.3070 +44456TIP3 OH244974 4.487 5.291 20.420 0.3582 0.5263 -0.1203 +44456TIP3 H144975 4.482 5.326 20.509 0.4725 0.2629 -0.0112 +44456TIP3 H244976 4.475 5.368 20.364 0.6613 0.7500 0.1201 +44457TIP3 OH244977 9.847 0.514 21.517 -0.0800 -0.2030 -0.0578 +44457TIP3 H144978 9.897 0.455 21.460 -1.3571 0.3715 -1.8545 +44457TIP3 H244979 9.763 0.470 21.529 0.5534 -0.9017 2.4937 +44458TIP3 OH244980 4.604 6.659 20.829 0.4429 -0.5078 0.2820 +44458TIP3 H144981 4.524 6.608 20.819 -0.5292 0.9096 0.5166 +44458TIP3 H244982 4.657 6.610 20.891 -1.3184 -0.2624 2.0619 +44459TIP3 OH244983 8.597 3.911 21.121 -0.6565 -0.0312 0.3933 +44459TIP3 H144984 8.539 3.969 21.071 0.4603 -0.0537 -1.0099 +44459TIP3 H244985 8.685 3.934 21.090 -0.1589 -2.4435 -0.2028 +44460TIP3 OH244986 11.369 1.342 23.229 -0.4589 0.3577 0.2063 +44460TIP3 H144987 11.420 1.419 23.203 -1.3995 0.3323 -1.9255 +44460TIP3 H244988 11.326 1.369 23.310 1.0967 1.1996 0.7897 +44461TIP3 OH244989 10.460 8.717 2.015 -0.1525 -0.1809 0.0574 +44461TIP3 H144990 10.416 8.785 2.065 -0.3643 -0.8875 0.8738 +44461TIP3 H244991 10.390 8.674 1.965 -0.4782 -1.3880 1.4534 +44462TIP3 OH244992 1.498 5.311 23.517 -0.0625 -0.0941 0.6071 +44462TIP3 H144993 1.464 5.238 23.569 -0.6384 0.1833 0.6131 +44462TIP3 H244994 1.438 5.319 23.443 0.2582 0.0836 0.3595 +44463TIP3 OH244995 6.675 9.141 3.260 -0.4212 -0.3542 -0.2957 +44463TIP3 H144996 6.710 9.094 3.336 -1.2805 0.4193 0.6275 +44463TIP3 H244997 6.741 9.208 3.241 0.7044 -1.7658 -1.4858 +44464TIP3 OH244998 4.788 4.532 21.717 -0.4859 0.4134 0.0110 +44464TIP3 H144999 4.842 4.599 21.759 0.2262 -0.4195 0.4283 +44464TIP3 H245000 4.742 4.579 21.647 1.4683 0.9407 -0.9637 +44465TIP3 OH245001 0.470 10.465 21.191 0.5799 -1.2660 -0.2891 +44465TIP3 H145002 0.407 10.455 21.120 0.5540 2.9840 -1.1346 +44465TIP3 H245003 0.421 10.438 21.270 -2.8116 2.3989 -0.7960 +44466TIP3 OH245004 6.112 3.278 1.404 -0.4691 0.2099 0.1116 +44466TIP3 H145005 6.097 3.329 1.483 -1.8973 -1.1030 0.7379 +44466TIP3 H245006 6.033 3.226 1.393 0.0348 -0.2636 -1.7273 +44467TIP3 OH245007 3.701 7.905 1.852 0.3192 -0.2865 -0.1857 +44467TIP3 H145008 3.672 7.936 1.938 -1.3897 -2.3301 0.0363 +44467TIP3 H245009 3.652 7.959 1.790 0.1487 -0.0523 0.1469 +44468TIP3 OH245010 5.584 7.762 10.438 0.1137 -0.2411 -0.2989 +44468TIP3 H145011 5.492 7.764 10.467 0.0214 0.8841 -0.5947 +44468TIP3 H245012 5.585 7.817 10.360 0.9043 -0.9042 -0.7639 +44469TIP3 OH245013 5.023 5.654 22.172 -0.5044 -0.0412 0.3703 +44469TIP3 H145014 4.995 5.568 22.203 -2.6730 0.0248 -1.2109 +44469TIP3 H245015 5.010 5.712 22.247 1.5632 -1.1163 1.6559 +44470TIP3 OH245016 3.863 11.284 3.051 0.1423 -0.0956 0.0497 +44470TIP3 H145017 3.800 11.265 2.982 -1.2360 1.3383 0.8483 +44470TIP3 H245018 3.902 11.368 3.027 0.6104 -0.2113 0.3727 +44471TIP3 OH245019 11.172 9.728 3.837 0.0236 0.1177 0.1016 +44471TIP3 H145020 11.234 9.690 3.900 0.3589 0.0192 -0.2798 +44471TIP3 H245021 11.116 9.785 3.889 -0.6099 -1.0554 0.7165 +44472TIP3 OH245022 3.115 8.564 2.224 0.6306 -0.0896 -0.0503 +44472TIP3 H145023 3.146 8.644 2.265 2.0636 -0.8132 0.3547 +44472TIP3 H245024 3.023 8.581 2.203 -0.5182 0.1132 4.1655 +44473TIP3 OH245025 7.749 6.791 23.463 -0.0051 -0.0132 -0.2012 +44473TIP3 H145026 7.828 6.817 23.509 -1.0166 2.7533 0.1233 +44473TIP3 H245027 7.694 6.869 23.462 -2.6327 -1.7278 -0.6806 +44474TIP3 OH245028 11.216 10.374 21.230 -0.1380 0.1208 -0.1529 +44474TIP3 H145029 11.285 10.387 21.295 1.5579 -1.3014 -1.5706 +44474TIP3 H245030 11.137 10.357 21.282 0.7437 0.8991 1.5198 +44475TIP3 OH245031 8.228 5.935 20.383 0.2544 0.6798 -0.4371 +44475TIP3 H145032 8.232 6.028 20.365 -0.2056 0.4502 -1.8422 +44475TIP3 H245033 8.216 5.894 20.297 0.4072 -0.6678 0.1547 +44476TIP3 OH245034 3.760 1.422 23.129 -0.0560 -0.1160 0.6443 +44476TIP3 H145035 3.833 1.371 23.094 -0.6452 0.4742 -1.5914 +44476TIP3 H245036 3.686 1.361 23.130 -0.2415 0.1014 0.0669 +44477TIP3 OH245037 1.710 7.204 2.927 -0.0565 0.2604 0.3183 +44477TIP3 H145038 1.753 7.285 2.957 -0.7903 0.1639 1.7381 +44477TIP3 H245039 1.623 7.207 2.967 -0.3643 -0.8808 -0.2262 +44478TIP3 OH245040 6.740 0.487 21.548 0.3859 0.5224 -0.1459 +44478TIP3 H145041 6.799 0.413 21.556 0.3451 0.6035 1.2363 +44478TIP3 H245042 6.712 0.487 21.457 1.1043 -0.6017 -0.3757 +44479TIP3 OH245043 6.515 0.947 3.197 0.3593 0.5778 0.3371 +44479TIP3 H145044 6.521 0.967 3.291 1.9509 0.1504 0.3563 +44479TIP3 H245045 6.564 0.866 3.187 -1.8051 -0.7067 -0.5303 +44480TIP3 OH245046 3.209 0.477 22.876 0.3579 -0.2905 0.7605 +44480TIP3 H145047 3.286 0.443 22.831 -0.0398 1.1638 -1.1248 +44480TIP3 H245048 3.168 0.400 22.916 0.9011 -1.6331 -1.1279 +44481TIP3 OH245049 6.060 3.204 23.116 -0.2372 0.3262 0.0990 +44481TIP3 H145050 5.967 3.226 23.125 -0.4113 -0.3013 -0.0689 +44481TIP3 H245051 6.097 3.277 23.067 -1.2365 -0.7040 -2.3877 +44482TIP3 OH245052 5.251 1.209 2.652 0.3320 0.2137 -0.0515 +44482TIP3 H145053 5.296 1.220 2.568 0.1831 1.5743 0.0259 +44482TIP3 H245054 5.318 1.225 2.718 0.5069 -1.0866 0.1243 +44483TIP3 OH245055 0.226 4.808 22.936 -0.1289 -0.0360 -0.2789 +44483TIP3 H145056 0.297 4.796 23.000 0.6714 -1.6858 -1.3880 +44483TIP3 H245057 0.229 4.901 22.915 2.6485 -0.2195 -1.2301 +44484TIP3 OH245058 10.290 8.875 2.152 -0.0657 0.1746 -0.2059 +44484TIP3 H145059 10.308 8.907 2.240 0.6166 0.4899 -0.4522 +44484TIP3 H245060 10.210 8.823 2.161 -0.3248 0.6843 0.4847 +44485TIP3 OH245061 10.450 2.424 21.864 -0.0680 0.2589 -0.0784 +44485TIP3 H145062 10.371 2.446 21.915 -0.1640 0.6400 -0.3829 +44485TIP3 H245063 10.520 2.421 21.929 -0.2844 0.2099 0.1552 +44486TIP3 OH245064 8.628 4.944 20.301 0.3208 0.3036 0.2440 +44486TIP3 H145065 8.692 5.005 20.264 -0.2051 1.1270 0.6546 +44486TIP3 H245066 8.588 4.993 20.373 -1.2416 0.0646 -0.4242 +44487TIP3 OH245067 9.051 1.272 0.270 -0.1808 0.1640 -0.5213 +44487TIP3 H145068 9.026 1.302 0.357 0.5546 3.6755 -1.3614 +44487TIP3 H245069 9.139 1.236 0.282 -0.4005 -0.1120 0.3134 +44488TIP3 OH245070 4.399 4.227 2.656 -0.5319 0.0955 0.0413 +44488TIP3 H145071 4.473 4.167 2.659 -0.7468 -0.2130 -0.6741 +44488TIP3 H245072 4.437 4.313 2.677 0.7734 0.6021 -3.6564 +44489TIP3 OH245073 3.695 0.259 2.400 -0.2034 0.1773 0.0952 +44489TIP3 H145074 3.671 0.351 2.409 1.5742 0.8217 -1.1488 +44489TIP3 H245075 3.611 0.213 2.391 -1.1088 1.7065 0.3395 +44490TIP3 OH245076 0.052 9.376 19.857 -0.1902 -0.0667 -0.0114 +44490TIP3 H145077 0.144 9.394 19.875 -0.4591 1.3764 0.0380 +44490TIP3 H245078 0.023 9.448 19.801 -1.0275 -1.0691 -0.9393 +44491TIP3 OH245079 11.024 10.584 23.216 -0.1054 0.1071 -0.4580 +44491TIP3 H145080 11.011 10.578 23.311 0.7835 -2.8714 -0.4127 +44491TIP3 H245081 11.090 10.652 23.206 0.1673 0.1274 1.1432 +44492TIP3 OH245082 8.042 8.447 0.617 0.1425 -0.0403 0.5849 +44492TIP3 H145083 7.985 8.466 0.543 -0.4111 -0.6024 0.8614 +44492TIP3 H245084 8.066 8.533 0.652 -0.6009 0.2020 0.5167 +44493TIP3 OH245085 5.801 9.738 19.344 0.2136 -0.4534 0.1734 +44493TIP3 H145086 5.846 9.817 19.313 -0.3429 -0.2836 -0.2027 +44493TIP3 H245087 5.868 9.692 19.394 0.4623 0.4127 0.6714 +44494TIP3 OH245088 3.709 3.528 1.557 0.1919 -0.3794 0.4340 +44494TIP3 H145089 3.636 3.471 1.581 0.6018 -1.0922 -0.0031 +44494TIP3 H245090 3.667 3.607 1.522 -0.3670 -0.6089 0.5751 +44495TIP3 OH245091 3.299 4.477 20.936 0.2825 -0.1698 -0.1966 +44495TIP3 H145092 3.328 4.425 20.861 1.7565 0.5579 -0.1642 +44495TIP3 H245093 3.298 4.415 21.009 -0.3051 -0.6773 -0.6247 +44496TIP3 OH245094 6.381 8.052 20.110 0.2702 0.3674 0.5671 +44496TIP3 H145095 6.466 8.083 20.141 0.1458 0.4389 0.8373 +44496TIP3 H245096 6.319 8.080 20.178 -0.0187 0.6220 0.2062 +44497TIP3 OH245097 7.034 7.031 2.149 0.3572 -0.6802 0.0855 +44497TIP3 H145098 6.939 7.020 2.140 0.0204 0.0423 2.0868 +44497TIP3 H245099 7.070 6.944 2.136 -0.7306 -1.2213 0.5291 +44498TIP3 OH245100 1.718 3.184 0.615 -0.0963 0.6259 0.1759 +44498TIP3 H145101 1.780 3.237 0.663 1.2800 -0.7809 0.0235 +44498TIP3 H245102 1.660 3.148 0.681 -0.5130 1.6015 0.3616 +44499TIP3 OH245103 11.531 6.846 21.151 0.0131 -0.5349 0.2542 +44499TIP3 H145104 11.532 6.850 21.056 -0.2822 2.2606 0.2766 +44499TIP3 H245105 11.618 6.815 21.175 0.2083 -0.9199 -0.8907 +44500TIP3 OH245106 7.828 2.075 0.713 0.2284 0.0646 -0.1618 +44500TIP3 H145107 7.889 2.146 0.693 1.3333 -0.4581 1.2012 +44500TIP3 H245108 7.767 2.112 0.775 -0.4856 0.4072 -1.0507 +44501TIP3 OH245109 7.015 1.754 1.413 0.7526 -0.0072 -0.1478 +44501TIP3 H145110 6.926 1.776 1.388 0.4639 -0.3940 0.5194 +44501TIP3 H245111 7.045 1.694 1.345 1.1656 1.5115 -1.3800 +44502TIP3 OH245112 8.220 5.637 21.584 0.3219 0.0531 0.1982 +44502TIP3 H145113 8.191 5.624 21.493 1.8911 -2.1445 -0.0852 +44502TIP3 H245114 8.315 5.650 21.577 0.3957 0.3225 1.4806 +44503TIP3 OH245115 2.845 3.826 21.934 0.3834 -1.4454 0.1644 +44503TIP3 H145116 2.887 3.876 21.864 -0.0333 -0.4363 0.6014 +44503TIP3 H245117 2.905 3.755 21.953 1.6851 -0.3198 0.4365 +44504TIP3 OH245118 0.014 1.886 20.357 0.3583 -0.2258 0.9223 +44504TIP3 H145119 -0.039 1.868 20.435 -2.0913 -2.0986 -1.0031 +44504TIP3 H245120 0.104 1.879 20.387 -0.4838 -2.0276 3.3651 +44505TIP3 OH245121 2.509 2.532 23.115 -0.1016 0.0058 -0.3262 +44505TIP3 H145122 2.520 2.461 23.052 -0.2633 0.0827 -0.4431 +44505TIP3 H245123 2.542 2.497 23.197 0.0998 -0.1001 -0.4505 +44506TIP3 OH245124 9.930 2.062 19.991 -0.6342 0.4050 0.0661 +44506TIP3 H145125 9.943 2.084 19.899 0.0228 -1.5961 -0.3598 +44506TIP3 H245126 9.864 1.992 19.990 -0.4008 0.1602 1.0907 +44507TIP3 OH245127 7.661 7.896 22.491 0.5699 0.0670 -0.3276 +44507TIP3 H145128 7.708 7.815 22.512 0.3921 -0.3909 -1.6358 +44507TIP3 H245129 7.606 7.873 22.416 -1.6595 0.6299 1.0324 +44508TIP3 OH245130 6.763 11.271 20.038 -0.3838 -0.3487 0.0243 +44508TIP3 H145131 6.801 11.190 20.004 -0.0193 -0.5730 0.9164 +44508TIP3 H245132 6.726 11.315 19.962 0.1980 -0.9357 -0.6072 +44509TIP3 OH245133 1.281 0.800 2.447 0.1191 0.3952 0.1744 +44509TIP3 H145134 1.223 0.826 2.376 -0.3440 0.7981 0.6879 +44509TIP3 H245135 1.304 0.709 2.428 0.8739 0.8251 -1.0697 +44510TIP3 OH245136 11.518 9.029 21.252 -0.0986 0.1465 -0.1825 +44510TIP3 H145137 11.424 9.047 21.257 -0.0651 0.1502 0.5982 +44510TIP3 H245138 11.549 9.082 21.178 -0.7429 -0.0301 -0.5861 +44511TIP3 OH245139 2.654 2.047 20.387 -0.1665 0.0328 -0.1659 +44511TIP3 H145140 2.718 2.003 20.442 -0.6426 -0.2378 0.1751 +44511TIP3 H245141 2.706 2.087 20.317 0.4731 0.5996 0.6127 +44512TIP3 OH245142 3.442 7.923 20.153 -0.2947 -0.0286 -0.1906 +44512TIP3 H145143 3.519 7.894 20.105 0.3743 -2.1839 1.9993 +44512TIP3 H245144 3.400 7.987 20.095 2.2119 -0.0126 -2.1348 +44513TIP3 OH245145 2.298 6.491 20.904 0.1016 -0.3772 -0.7519 +44513TIP3 H145146 2.360 6.550 20.946 1.1204 -0.5140 -2.0118 +44513TIP3 H245147 2.349 6.413 20.882 -1.2335 -1.8008 0.9272 +44514TIP3 OH245148 8.855 7.577 23.543 0.2390 0.4125 0.0873 +44514TIP3 H145149 8.774 7.564 23.494 0.1080 -1.4395 0.7156 +44514TIP3 H245150 8.849 7.666 23.576 -1.6512 0.2442 0.3107 +44515TIP3 OH245151 10.464 11.474 1.225 -0.1300 -0.0203 -0.1795 +44515TIP3 H145152 10.553 11.467 1.260 0.6904 0.0398 -2.1081 +44515TIP3 H245153 10.455 11.398 1.167 -2.1844 -1.2638 1.6213 +44516TIP3 OH245154 3.190 9.984 0.794 -0.2975 -0.0208 0.0465 +44516TIP3 H145155 3.243 10.063 0.804 1.1913 -1.0693 0.8160 +44516TIP3 H245156 3.113 10.013 0.744 0.9982 1.5571 -1.1611 +44517TIP3 OH245157 8.580 10.503 21.525 -0.2341 0.3311 -0.1740 +44517TIP3 H145158 8.576 10.554 21.606 -0.9897 0.8377 -0.5255 +44517TIP3 H245159 8.574 10.412 21.554 -3.3428 0.5563 0.2272 +44518TIP3 OH245160 5.129 4.151 6.382 0.4669 0.4137 0.1057 +44518TIP3 H145161 5.138 4.149 6.287 0.4456 -0.0770 0.1121 +44518TIP3 H245162 5.067 4.222 6.398 -0.4644 -0.2792 -0.3288 +44519TIP3 OH245163 6.899 5.605 20.218 0.1584 0.1876 0.7296 +44519TIP3 H145164 6.812 5.604 20.178 -0.6899 0.8390 2.4248 +44519TIP3 H245165 6.928 5.514 20.215 -0.4588 0.0108 -0.1043 +44520TIP3 OH245166 2.698 8.811 0.685 -0.4761 -0.2264 0.1897 +44520TIP3 H145167 2.741 8.886 0.644 -2.2353 0.8509 0.2353 +44520TIP3 H245168 2.636 8.850 0.747 -0.6414 -1.7559 1.0344 +44521TIP3 OH245169 0.725 11.580 20.158 -0.1804 -0.2703 0.5189 +44521TIP3 H145170 0.736 11.535 20.075 2.2206 -1.8396 1.5520 +44521TIP3 H245171 0.634 11.610 20.158 -0.8229 -1.9284 -1.8030 +44522TIP3 OH245172 1.544 5.776 20.389 -0.1366 -0.1572 -0.5051 +44522TIP3 H145173 1.475 5.760 20.454 0.2057 -0.7642 -0.2796 +44522TIP3 H245174 1.624 5.778 20.440 0.0903 -0.1954 -0.8582 +44523TIP3 OH245175 2.731 5.375 23.060 0.5220 0.3939 -0.1079 +44523TIP3 H145176 2.810 5.422 23.033 0.4171 1.5541 1.4422 +44523TIP3 H245177 2.749 5.349 23.151 -1.1073 1.2765 0.5076 +44524TIP3 OH245178 7.795 6.519 2.075 0.2484 -0.1956 -0.5920 +44524TIP3 H145179 7.720 6.556 2.122 1.5808 1.9814 0.0043 +44524TIP3 H245180 7.798 6.428 2.102 -1.4828 -0.0482 0.2781 +44525TIP3 OH245181 -0.017 8.162 20.365 0.2840 -0.2733 -0.0341 +44525TIP3 H145182 0.042 8.195 20.433 1.1454 -0.1084 -0.8283 +44525TIP3 H245183 0.020 8.198 20.284 -1.0372 -0.0079 -0.5354 +44526TIP3 OH245184 7.862 7.572 21.465 0.0796 0.3128 0.5011 +44526TIP3 H145185 7.829 7.493 21.423 1.4808 -0.8619 1.4963 +44526TIP3 H245186 7.784 7.625 21.481 -0.6811 0.1674 -2.1304 +44527TIP3 OH245187 1.851 0.422 23.517 -0.2491 -0.2781 0.9300 +44527TIP3 H145188 1.821 0.359 23.583 0.3558 -1.8298 -0.2208 +44527TIP3 H245189 1.863 0.503 23.566 -0.6590 -1.1396 2.5533 +44528TIP3 OH245190 3.264 3.150 22.580 -0.4111 0.4664 -0.5389 +44528TIP3 H145191 3.358 3.130 22.575 -0.8804 -1.9360 -1.3802 +44528TIP3 H245192 3.240 3.127 22.669 -0.0978 1.7724 -0.0995 +44529TIP3 OH245193 4.190 11.664 20.676 0.6084 0.2245 0.1952 +44529TIP3 H145194 4.159 11.576 20.699 2.7617 -1.5831 -3.0159 +44529TIP3 H245195 4.232 11.696 20.756 0.0840 -1.8123 1.3573 +44530TIP3 OH245196 3.962 7.615 22.931 0.3063 -0.4838 -0.2934 +44530TIP3 H145197 4.044 7.584 22.969 -1.0542 -1.5866 1.9652 +44530TIP3 H245198 3.958 7.574 22.845 1.3652 -1.7407 0.2195 +44531TIP3 OH245199 0.528 2.265 0.003 -0.0522 -0.1082 0.6817 +44531TIP3 H145200 0.549 2.226 0.088 1.1182 1.5440 1.1978 +44531TIP3 H245201 0.570 2.350 0.004 0.1250 -0.0888 -1.6334 +44532TIP3 OH245202 7.023 5.862 2.232 -0.2052 -0.2945 0.3593 +44532TIP3 H145203 7.026 5.803 2.307 -0.4071 -0.0018 0.5971 +44532TIP3 H245204 7.039 5.949 2.269 0.0258 -0.1910 0.0181 +44533TIP3 OH245205 6.605 9.507 21.417 0.2930 -0.2553 0.0656 +44533TIP3 H145206 6.638 9.437 21.361 0.4440 0.1407 -0.3478 +44533TIP3 H245207 6.683 9.544 21.458 0.0538 -1.9971 2.3365 +44534TIP3 OH245208 7.513 6.936 20.376 -0.2426 -0.2353 0.1049 +44534TIP3 H145209 7.521 6.895 20.291 1.2304 -0.8602 0.5145 +44534TIP3 H245210 7.595 6.983 20.388 -1.5228 2.1592 0.0334 +44535TIP3 OH245211 9.297 2.623 1.688 0.1367 0.1846 -0.1173 +44535TIP3 H145212 9.318 2.535 1.658 -1.4949 -0.2747 -0.0211 +44535TIP3 H245213 9.296 2.617 1.783 2.1094 0.8610 -0.0035 +44536TIP3 OH245214 7.436 7.619 0.373 0.2238 0.0845 -0.7224 +44536TIP3 H145215 7.366 7.608 0.308 0.5701 -2.0289 -0.8037 +44536TIP3 H245216 7.391 7.616 0.457 -0.0573 1.4858 -0.7825 +44537TIP3 OH245217 1.653 5.570 19.630 0.2516 -0.1710 0.6614 +44537TIP3 H145218 1.740 5.535 19.648 0.7748 0.8936 0.2933 +44537TIP3 H245219 1.597 5.528 19.695 1.1679 -0.3048 1.4002 +44538TIP3 OH245220 8.793 6.274 4.045 0.1703 -0.2117 -0.5105 +44538TIP3 H145221 8.845 6.199 4.017 1.5060 -0.4176 2.2317 +44538TIP3 H245222 8.850 6.321 4.107 -2.4869 0.1688 1.8306 +44539TIP3 OH245223 0.634 3.733 22.443 0.8609 -0.5948 -0.1834 +44539TIP3 H145224 0.549 3.704 22.411 -0.2168 1.0506 1.0531 +44539TIP3 H245225 0.695 3.711 22.372 -0.5144 -2.0462 -0.9765 +44540TIP3 OH245226 3.772 7.520 4.236 0.1741 0.7481 -0.0039 +44540TIP3 H145227 3.679 7.515 4.255 0.0206 1.5150 -0.5083 +44540TIP3 H245228 3.815 7.511 4.321 -0.3658 0.6915 0.2648 +44541TIP3 OH245229 5.659 0.264 17.509 -0.0411 0.2962 -0.4081 +44541TIP3 H145230 5.599 0.221 17.570 0.1075 2.0355 1.0623 +44541TIP3 H245231 5.642 0.223 17.425 -1.9761 -0.5448 0.3448 +44542TIP3 OH245232 9.019 1.579 22.001 0.1170 -0.3677 -0.0139 +44542TIP3 H145233 9.065 1.658 22.030 -0.9171 0.2964 -0.1335 +44542TIP3 H245234 9.079 1.508 22.023 1.6486 0.5306 -1.0946 +44543TIP3 OH245235 9.312 3.469 23.315 -0.5865 0.4886 0.1343 +44543TIP3 H145236 9.315 3.560 23.285 -0.0669 -0.1181 -1.8383 +44543TIP3 H245237 9.224 3.439 23.294 -0.3966 0.2159 -0.2868 +44544TIP3 OH245238 8.597 3.485 4.484 -0.3985 -0.1213 0.0165 +44544TIP3 H145239 8.515 3.444 4.509 0.3907 -1.6854 0.1627 +44544TIP3 H245240 8.661 3.414 4.485 1.2087 1.2506 1.0582 +44545TIP3 OH245241 1.327 7.212 2.866 0.8061 0.2147 0.6986 +44545TIP3 H145242 1.330 7.117 2.873 -0.8142 0.0083 -0.6080 +44545TIP3 H245243 1.335 7.230 2.772 0.3154 1.3051 0.8406 +44546TIP3 OH245244 5.512 2.687 21.157 -0.2312 0.2496 -1.1278 +44546TIP3 H145245 5.577 2.705 21.088 1.2395 -0.8353 -0.0844 +44546TIP3 H245246 5.509 2.591 21.162 -2.8336 0.2201 -1.9431 +44547TIP3 OH245247 10.892 2.544 21.151 -0.0505 -0.3439 -0.7381 +44547TIP3 H145248 10.822 2.549 21.216 -0.5691 0.8744 -1.3466 +44547TIP3 H245249 10.972 2.563 21.200 -0.5047 1.1699 -0.5169 +44548TIP3 OH245250 5.630 11.373 22.203 0.2241 -0.2304 0.5525 +44548TIP3 H145251 5.623 11.457 22.158 -1.1830 -0.9205 -0.6415 +44548TIP3 H245252 5.581 11.385 22.284 -1.3616 -0.3012 -0.3433 +44549TIP3 OH245253 6.035 0.259 22.410 -0.1294 -0.0098 -0.2568 +44549TIP3 H145254 5.942 0.241 22.422 0.1103 -0.6383 0.7985 +44549TIP3 H245255 6.064 0.195 22.345 0.0474 -1.3850 1.1447 +44550TIP3 OH245256 7.549 2.172 22.274 -0.3326 0.0002 -0.2381 +44550TIP3 H145257 7.459 2.144 22.293 -0.5447 0.6368 -0.2680 +44550TIP3 H245258 7.593 2.172 22.359 -0.7310 0.9447 -0.0213 +44551TIP3 OH245259 1.916 10.769 0.894 0.0659 0.2271 -0.0585 +44551TIP3 H145260 1.874 10.739 0.813 0.4578 0.9897 -0.5609 +44551TIP3 H245261 1.862 10.841 0.924 -0.8163 -0.8767 1.0889 +44552TIP3 OH245262 1.778 0.442 22.099 -0.2217 0.0734 0.2720 +44552TIP3 H145263 1.804 0.354 22.072 -1.8151 0.2777 -2.2802 +44552TIP3 H245264 1.858 0.484 22.129 0.9625 -1.5607 -0.5066 +44553TIP3 OH245265 7.399 2.779 22.152 0.0843 0.8066 0.4762 +44553TIP3 H145266 7.315 2.734 22.166 0.3431 0.3567 0.6084 +44553TIP3 H245267 7.428 2.803 22.240 0.4766 0.2514 0.5033 +44554TIP3 OH245268 9.286 9.136 19.840 0.1811 -0.2792 -0.3589 +44554TIP3 H145269 9.332 9.073 19.894 0.1499 0.4515 0.5409 +44554TIP3 H245270 9.194 9.118 19.854 0.1320 0.9941 1.1966 +44555TIP3 OH245271 0.288 4.377 2.131 -0.0244 0.7046 -0.3513 +44555TIP3 H145272 0.227 4.395 2.059 -1.2529 -0.2463 0.4163 +44555TIP3 H245273 0.241 4.316 2.188 1.5401 0.1713 0.4345 +44556TIP3 OH245274 7.953 2.348 0.861 0.3010 0.0094 0.2542 +44556TIP3 H145275 8.047 2.351 0.880 0.1523 0.1456 1.0153 +44556TIP3 H245276 7.943 2.390 0.776 0.8251 0.8357 0.5890 +44557TIP3 OH245277 2.841 9.735 22.919 0.0016 0.2501 -0.6492 +44557TIP3 H145278 2.753 9.746 22.884 -0.4835 -1.4144 -0.0463 +44557TIP3 H245279 2.879 9.664 22.867 0.1267 -0.6311 0.6008 +44558TIP3 OH245280 9.563 0.046 0.200 0.6432 0.3947 -0.1269 +44558TIP3 H145281 9.572 0.021 0.292 0.2199 -0.7518 -0.3774 +44558TIP3 H245282 9.652 0.067 0.172 0.9623 -0.3808 0.2517 +44559TIP3 OH245283 9.963 3.366 22.686 -0.5814 -0.0103 0.1371 +44559TIP3 H145284 9.881 3.323 22.662 0.3146 -0.3034 -2.7619 +44559TIP3 H245285 9.991 3.320 22.765 -3.1193 0.0418 1.1472 +44560TIP3 OH245286 0.451 3.951 0.529 -0.3839 -0.3116 0.3445 +44560TIP3 H145287 0.371 4.001 0.512 1.0295 1.5716 -1.2346 +44560TIP3 H245288 0.478 3.979 0.616 -0.8085 -0.0406 0.3952 +44561TIP3 OH245289 6.279 11.418 1.049 -0.0740 -0.1185 -0.4576 +44561TIP3 H145290 6.316 11.333 1.026 3.7688 1.1059 0.5083 +44561TIP3 H245291 6.244 11.452 0.966 -1.3766 -2.3912 -0.9219 +44562TIP3 OH245292 8.789 6.329 0.463 -0.1962 0.0230 0.4306 +44562TIP3 H145293 8.793 6.273 0.385 2.1809 2.4681 -1.4422 +44562TIP3 H245294 8.697 6.352 0.471 -0.8545 -2.1443 -0.2005 +44563TIP3 OH245295 0.846 11.264 21.611 0.1295 0.5448 -0.0888 +44563TIP3 H145296 0.937 11.273 21.582 0.5462 1.2379 1.3192 +44563TIP3 H245297 0.806 11.204 21.548 2.2901 -2.0277 0.8065 +44564TIP3 OH245298 8.284 5.100 20.641 -0.1888 0.0058 0.0319 +44564TIP3 H145299 8.199 5.144 20.645 -0.2211 -0.1557 1.5602 +44564TIP3 H245300 8.275 5.023 20.696 0.4879 -0.8881 -1.0475 +44565TIP3 OH245301 9.314 3.237 1.597 -0.5610 -0.2684 0.2504 +44565TIP3 H145302 9.394 3.286 1.580 -0.8039 0.0270 -0.0637 +44565TIP3 H245303 9.252 3.302 1.628 -0.5174 -0.5893 1.0515 +44566TIP3 OH245304 10.407 1.192 22.611 -0.2125 -0.3667 -0.5478 +44566TIP3 H145305 10.424 1.197 22.705 0.8957 0.0520 -0.7561 +44566TIP3 H245306 10.405 1.283 22.581 -2.2227 -0.4089 -0.6784 +44567TIP3 OH245307 2.436 3.926 0.080 0.0694 0.2884 0.6932 +44567TIP3 H145308 2.473 3.855 0.132 -0.7542 0.1963 1.1730 +44567TIP3 H245309 2.363 3.885 0.033 0.9858 0.2869 -0.8039 +44568TIP3 OH245310 8.357 6.934 20.277 0.0630 0.1606 -0.9684 +44568TIP3 H145311 8.272 6.950 20.319 0.3185 -0.6865 -0.1037 +44568TIP3 H245312 8.372 6.840 20.286 1.7583 0.5034 0.2194 +44569TIP3 OH245313 9.155 5.849 3.387 0.0824 -0.0390 0.1069 +44569TIP3 H145314 9.125 5.855 3.477 1.5171 1.7921 0.5427 +44569TIP3 H245315 9.243 5.887 3.389 -0.3779 1.3709 -2.2891 +44570TIP3 OH245316 1.290 11.111 0.132 0.4198 -0.0157 0.4358 +44570TIP3 H145317 1.321 11.192 0.092 -1.0295 0.2800 -0.1316 +44570TIP3 H245318 1.236 11.139 0.205 -2.2183 -0.3227 -1.2806 +44571TIP3 OH245319 10.379 7.443 20.175 0.1200 -0.3568 0.3492 +44571TIP3 H145320 10.470 7.472 20.166 0.3544 -1.2799 -0.4689 +44571TIP3 H245321 10.344 7.495 20.247 1.8602 -1.3355 1.9765 +44572TIP3 OH245322 3.245 7.742 21.748 0.5703 0.6261 -0.4569 +44572TIP3 H145323 3.287 7.824 21.723 3.6830 -0.7334 -0.0975 +44572TIP3 H245324 3.314 7.676 21.741 -1.1406 -1.5748 1.6866 +44573TIP3 OH245325 11.322 5.889 20.416 -0.3243 0.1647 -0.2406 +44573TIP3 H145326 11.260 5.865 20.484 0.2222 -0.8360 -0.0766 +44573TIP3 H245327 11.337 5.808 20.367 0.2420 0.5778 -0.7647 +44574TIP3 OH245328 6.272 4.921 1.552 -0.6433 -0.1480 -0.0200 +44574TIP3 H145329 6.221 4.996 1.582 -0.0396 0.2937 -0.0799 +44574TIP3 H245330 6.232 4.898 1.468 -1.4766 -0.5441 0.4679 +44575TIP3 OH245331 9.331 5.854 0.608 0.0523 0.5684 -0.4069 +44575TIP3 H145332 9.385 5.811 0.674 -0.7367 -1.5071 -1.0317 +44575TIP3 H245333 9.242 5.826 0.629 -0.3035 0.5794 -1.8325 +44576TIP3 OH245334 8.997 1.441 1.059 -0.1615 -0.2187 0.0278 +44576TIP3 H145335 9.069 1.410 1.005 -0.1962 0.6185 -0.5240 +44576TIP3 H245336 8.948 1.500 1.001 -0.9383 -0.3011 0.5844 +44577TIP3 OH245337 6.332 8.025 4.331 -0.5972 0.0555 0.6664 +44577TIP3 H145338 6.255 8.034 4.276 -0.7036 0.2703 0.8477 +44577TIP3 H245339 6.300 8.044 4.420 -0.7850 -1.7973 1.0480 +44578TIP3 OH245340 1.881 2.268 21.862 -0.2969 -0.1605 -0.1179 +44578TIP3 H145341 1.794 2.257 21.901 0.3614 1.3960 2.0080 +44578TIP3 H245342 1.871 2.342 21.802 -0.6735 -0.7333 -0.7800 +44579TIP3 OH245343 10.805 7.994 4.527 -0.4748 0.2749 0.9978 +44579TIP3 H145344 10.711 7.980 4.532 -0.5472 0.7482 1.0258 +44579TIP3 H245345 10.841 7.908 4.506 -0.9580 0.1994 0.4594 +44580TIP3 OH245346 3.168 2.046 0.946 0.1570 -0.2150 -0.4399 +44580TIP3 H145347 3.083 2.017 0.912 -0.1297 -0.0655 0.1383 +44580TIP3 H245348 3.149 2.130 0.989 0.3573 -0.7839 0.7906 +44581TIP3 OH245349 1.655 7.324 1.198 -0.5504 0.1146 -0.4085 +44581TIP3 H145350 1.620 7.257 1.256 0.4942 -0.5403 -0.5011 +44581TIP3 H245351 1.627 7.406 1.237 -3.2646 -0.3515 -1.1881 +44582TIP3 OH245352 1.701 9.989 21.344 -0.3012 -0.4534 -0.3509 +44582TIP3 H145353 1.618 10.010 21.301 0.1964 -1.5292 -1.9447 +44582TIP3 H245354 1.768 10.024 21.284 0.4156 0.5168 0.9673 +44583TIP3 OH245355 8.875 3.351 0.267 0.0192 -0.1093 -0.2863 +44583TIP3 H145356 8.959 3.308 0.285 -0.0961 -0.1949 0.0449 +44583TIP3 H245357 8.810 3.282 0.280 -0.1849 0.2082 0.4585 +44584TIP3 OH245358 2.696 8.635 0.097 -0.1603 -0.2037 -0.6827 +44584TIP3 H145359 2.753 8.596 0.163 0.1576 0.9438 -0.2420 +44584TIP3 H245360 2.620 8.666 0.146 -0.0431 0.4234 -0.8836 +44585TIP3 OH245361 11.404 8.784 20.300 0.1447 0.4478 -0.0697 +44585TIP3 H145362 11.466 8.829 20.357 2.0821 0.0773 -1.7856 +44585TIP3 H245363 11.441 8.697 20.289 -0.6852 0.2190 -1.1538 +44586TIP3 OH245364 2.458 3.697 2.760 0.5901 0.5325 -0.1922 +44586TIP3 H145365 2.430 3.667 2.846 -0.7733 1.9464 -0.0906 +44586TIP3 H245366 2.516 3.771 2.778 3.8403 -1.7381 -0.4364 +44587TIP3 OH245367 5.270 0.774 3.913 0.0212 0.6790 0.6545 +44587TIP3 H145368 5.310 0.854 3.878 -1.0676 0.8399 -0.2920 +44587TIP3 H245369 5.305 0.767 4.002 2.1711 0.7611 -0.1301 +44588TIP3 OH245370 6.884 3.579 21.584 0.4867 0.8076 -0.7697 +44588TIP3 H145371 6.803 3.561 21.535 -1.0434 1.6976 1.3068 +44588TIP3 H245372 6.885 3.674 21.596 1.0410 0.6582 0.5278 +44589TIP3 OH245373 0.064 1.876 20.699 0.1757 -0.1293 -0.8179 +44589TIP3 H145374 0.145 1.927 20.706 0.3672 -0.5581 0.1161 +44589TIP3 H245375 0.093 1.789 20.672 0.0304 -0.2876 -0.4673 +44590TIP3 OH245376 11.303 4.340 20.127 0.3599 0.0878 -0.2940 +44590TIP3 H145377 11.351 4.268 20.087 -1.9263 -0.7190 -1.7971 +44590TIP3 H245378 11.256 4.299 20.200 0.2210 0.3688 -0.2247 +44591TIP3 OH245379 7.044 3.280 19.608 0.4153 0.3491 0.1449 +44591TIP3 H145380 7.124 3.299 19.656 1.4029 0.3294 -1.4042 +44591TIP3 H245381 7.011 3.366 19.582 -0.7108 0.4280 1.7090 +44592TIP3 OH245382 3.696 5.921 21.029 0.6702 0.5382 -0.2405 +44592TIP3 H145383 3.656 5.944 20.946 1.4821 -0.7369 -1.0129 +44592TIP3 H245384 3.653 5.978 21.093 0.0952 1.5959 -1.5295 +44593TIP3 OH245385 9.084 2.420 21.434 0.3097 -0.0173 0.0475 +44593TIP3 H145386 9.177 2.429 21.413 0.3888 -0.2785 0.2826 +44593TIP3 H245387 9.063 2.500 21.483 0.7125 -0.5032 1.0572 +44594TIP3 OH245388 4.588 5.025 0.543 -0.1633 -0.0920 0.3068 +44594TIP3 H145389 4.517 4.962 0.558 0.5060 -0.9981 -0.2187 +44594TIP3 H245390 4.604 5.064 0.628 -1.0247 -0.1596 0.5143 +44595TIP3 OH245391 1.664 4.323 4.131 -0.5804 -0.0016 -0.9275 +44595TIP3 H145392 1.594 4.258 4.123 -0.6284 0.1972 -2.3900 +44595TIP3 H245393 1.710 4.320 4.047 0.7886 0.3135 -0.2182 +44596TIP3 OH245394 3.715 9.116 22.322 -0.4460 -0.2620 0.3393 +44596TIP3 H145395 3.636 9.064 22.306 0.5620 -1.1583 -2.1094 +44596TIP3 H245396 3.784 9.051 22.337 0.2532 0.4444 0.2359 +44597TIP3 OH245397 8.291 6.524 21.526 -0.5512 -0.2165 -0.6940 +44597TIP3 H145398 8.274 6.614 21.554 0.1254 -0.2942 -0.0115 +44597TIP3 H245399 8.216 6.502 21.469 -0.0985 1.2040 -1.9072 +44598TIP3 OH245400 9.950 4.920 22.648 0.4688 0.0552 -0.4304 +44598TIP3 H145401 9.863 4.937 22.684 -0.2820 -1.5319 -1.3596 +44598TIP3 H245402 9.988 5.006 22.634 -0.4256 0.7515 1.2310 +44599TIP3 OH245403 10.030 7.655 20.660 -0.4237 -0.1237 0.0283 +44599TIP3 H145404 9.950 7.707 20.647 0.6223 1.2842 -1.2109 +44599TIP3 H245405 10.051 7.667 20.752 0.3382 2.6119 -0.4159 +44600TIP3 OH245406 7.174 0.440 0.477 -0.1360 -0.2516 -0.3174 +44600TIP3 H145407 7.102 0.415 0.535 -1.2743 -0.0617 -1.5735 +44600TIP3 H245408 7.238 0.369 0.485 -1.9476 -2.1653 -1.5762 +44601TIP3 OH245409 2.243 0.717 3.379 -0.2975 -0.2981 0.2455 +44601TIP3 H145410 2.268 0.699 3.288 -0.2252 0.6224 0.0727 +44601TIP3 H245411 2.168 0.660 3.395 0.1503 -1.0159 -0.1467 +44602TIP3 OH245412 7.396 5.244 1.145 0.0971 -0.3921 -0.5290 +44602TIP3 H145413 7.466 5.287 1.194 -0.0618 0.7819 -1.2841 +44602TIP3 H245414 7.322 5.305 1.151 -0.5912 -1.2044 -0.4914 +44603TIP3 OH245415 10.401 8.217 21.905 0.2655 0.1868 -0.7152 +44603TIP3 H145416 10.445 8.302 21.909 -0.4256 0.5702 -1.1577 +44603TIP3 H245417 10.473 8.153 21.899 0.7557 0.8316 -2.1619 +44604TIP3 OH245418 2.852 0.876 1.661 -0.5491 -0.2158 -0.5437 +44604TIP3 H145419 2.775 0.820 1.656 -0.9320 0.3509 -1.0366 +44604TIP3 H245420 2.879 0.872 1.753 -1.0126 -0.6160 -0.4226 +44605TIP3 OH245421 11.178 8.703 0.533 0.3021 0.4519 -0.4779 +44605TIP3 H145422 11.150 8.718 0.624 -1.2196 1.3250 -1.0589 +44605TIP3 H245423 11.254 8.646 0.541 -1.7963 -2.3559 1.2227 +44606TIP3 OH245424 11.421 10.352 3.074 -0.2919 0.2971 0.1173 +44606TIP3 H145425 11.439 10.268 3.031 -2.9893 0.2753 -1.1535 +44606TIP3 H245426 11.429 10.333 3.168 -1.0486 -1.4582 -0.1363 +44607TIP3 OH245427 0.231 2.739 19.670 0.0614 0.3476 0.3260 +44607TIP3 H145428 0.268 2.651 19.667 1.0307 0.7667 -0.4687 +44607TIP3 H245429 0.267 2.783 19.594 -1.0547 1.1956 0.2633 +44608TIP3 OH245430 1.752 2.290 21.381 -0.5477 -0.2483 0.3233 +44608TIP3 H145431 1.763 2.195 21.372 0.8586 0.0602 -2.3128 +44608TIP3 H245432 1.665 2.308 21.347 -0.8564 -0.5963 0.9241 +44609TIP3 OH245433 6.177 7.487 20.228 0.0110 0.1472 -0.2291 +44609TIP3 H145434 6.115 7.536 20.174 0.1735 0.2773 -0.3002 +44609TIP3 H245435 6.141 7.493 20.316 0.0160 0.3723 -0.2410 +44610TIP3 OH245436 7.441 5.919 3.051 0.3203 -0.2295 -0.2008 +44610TIP3 H145437 7.450 6.013 3.033 1.3677 -0.6592 -2.2143 +44610TIP3 H245438 7.357 5.895 3.013 0.0538 -0.1209 0.3118 +44611TIP3 OH245439 4.641 8.007 20.530 -0.2589 0.4812 -0.4278 +44611TIP3 H145440 4.565 7.951 20.548 -0.2563 0.6494 0.1034 +44611TIP3 H245441 4.632 8.031 20.438 -0.0338 -0.7492 -0.7941 +44612TIP3 OH245442 3.296 0.118 0.641 0.0547 0.0279 0.0191 +44612TIP3 H145443 3.207 0.140 0.668 0.1391 2.3372 -1.3251 +44612TIP3 H245444 3.286 0.037 0.590 -1.4978 0.9657 -1.2521 +44613TIP3 OH245445 4.421 9.846 3.782 0.2770 0.3145 0.9508 +44613TIP3 H145446 4.514 9.870 3.772 0.0046 1.4174 0.9308 +44613TIP3 H245447 4.391 9.833 3.692 0.0375 1.4891 0.8472 +44614TIP3 OH245448 3.442 10.215 1.257 0.0507 -0.5381 -0.2627 +44614TIP3 H145449 3.404 10.271 1.189 0.6775 -1.7588 -1.6673 +44614TIP3 H245450 3.483 10.277 1.318 -0.7323 0.5957 -0.8408 +44615TIP3 OH245451 6.099 0.797 2.006 0.0868 -0.0606 0.2107 +44615TIP3 H145452 6.105 0.889 2.031 -4.1684 -0.0448 1.9637 +44615TIP3 H245453 6.058 0.799 1.919 0.2769 -0.3112 0.1143 +44616TIP3 OH245454 4.673 1.851 21.674 -0.1259 0.0143 0.3165 +44616TIP3 H145455 4.583 1.835 21.643 0.8038 -0.4784 -2.3614 +44616TIP3 H245456 4.662 1.902 21.754 -2.7737 0.5108 -0.2807 +44617TIP3 OH245457 4.885 8.527 21.740 0.4907 -0.7115 -0.0017 +44617TIP3 H145458 4.913 8.450 21.690 1.2974 -2.0119 2.3202 +44617TIP3 H245459 4.813 8.495 21.795 0.4314 0.3492 0.5578 +44618TIP3 OH245460 10.850 3.895 1.004 -0.3595 -0.4645 0.3878 +44618TIP3 H145461 10.911 3.826 1.031 0.2738 -1.2868 -2.7136 +44618TIP3 H245462 10.907 3.962 0.965 -1.2647 -0.3726 -0.8379 +44619TIP3 OH245463 4.859 0.709 23.504 -0.4202 -0.0523 0.7527 +44619TIP3 H145464 4.946 0.734 23.535 -0.0560 -0.5286 0.1454 +44619TIP3 H245465 4.870 0.698 23.409 -1.2610 0.3561 0.5995 +44620TIP3 OH245466 1.802 0.806 23.178 0.3390 0.1592 0.2464 +44620TIP3 H145467 1.883 0.842 23.141 -0.0133 0.1950 -0.5063 +44620TIP3 H245468 1.817 0.805 23.273 1.2927 -0.0136 0.1006 +44621TIP3 OH245469 0.726 4.684 22.510 0.6729 0.0936 -0.3481 +44621TIP3 H145470 0.725 4.779 22.505 -0.2141 0.0600 -1.2489 +44621TIP3 H245471 0.795 4.663 22.573 0.1245 1.3582 0.7128 +44622TIP3 OH245472 5.688 3.372 21.773 0.0655 0.3202 -0.0680 +44622TIP3 H145473 5.729 3.290 21.799 -0.0839 -0.0127 -0.8761 +44622TIP3 H245474 5.687 3.425 21.854 -0.0733 -0.5576 0.5153 +44623TIP3 OH245475 6.179 11.474 21.243 0.8192 0.3558 0.1366 +44623TIP3 H145476 6.155 11.385 21.216 0.7516 -0.1116 1.6430 +44623TIP3 H245477 6.274 11.471 21.254 1.0647 0.9885 -1.5216 +44624TIP3 OH245478 1.668 5.728 1.489 -0.3006 0.6656 0.5559 +44624TIP3 H145479 1.653 5.821 1.473 2.1671 1.2207 1.1124 +44624TIP3 H245480 1.604 5.704 1.556 -0.1322 2.2924 1.3381 +44625TIP3 OH245481 8.807 0.394 20.784 0.1643 -0.2676 -0.9425 +44625TIP3 H145482 8.733 0.431 20.833 0.8707 0.3877 -0.3391 +44625TIP3 H245483 8.811 0.303 20.813 2.1196 0.6671 2.2998 +44626TIP3 OH245484 2.744 5.988 3.114 -0.3028 0.6245 0.4152 +44626TIP3 H145485 2.742 6.028 3.027 -2.6734 -0.5138 -0.1301 +44626TIP3 H245486 2.782 5.901 3.099 -0.2095 0.6333 0.6036 +44627TIP3 OH245487 3.348 2.122 20.999 0.1821 -0.2556 -0.0511 +44627TIP3 H145488 3.334 2.033 21.033 0.4750 -1.1250 -2.0786 +44627TIP3 H245489 3.395 2.167 21.069 0.6048 -1.9002 0.7728 +44628TIP3 OH245490 5.761 1.298 3.002 0.0838 -0.0883 0.1531 +44628TIP3 H145491 5.808 1.348 2.935 2.2075 -1.8605 0.2032 +44628TIP3 H245492 5.681 1.270 2.958 0.2658 0.8541 -0.8323 +44629TIP3 OH245493 10.522 2.007 2.772 -0.3302 -0.4708 -0.1013 +44629TIP3 H145494 10.570 1.925 2.784 -1.8770 -1.2950 0.6854 +44629TIP3 H245495 10.532 2.027 2.679 0.6022 -1.1911 -0.1710 +44630TIP3 OH245496 9.354 7.747 22.441 -0.0085 -0.0820 0.0317 +44630TIP3 H145497 9.259 7.738 22.434 -0.3673 1.9360 1.4986 +44630TIP3 H245498 9.368 7.832 22.483 2.2844 -2.0696 3.8828 +44631TIP3 OH245499 2.231 11.027 20.723 -0.2980 0.6381 0.3545 +44631TIP3 H145500 2.320 10.993 20.736 -0.5661 -0.0114 0.5250 +44631TIP3 H245501 2.174 10.955 20.748 -0.8726 0.3876 -1.5219 +44632TIP3 OH245502 3.370 9.950 22.603 0.0257 0.3552 0.4534 +44632TIP3 H145503 3.457 9.989 22.607 -0.7256 2.0982 0.4813 +44632TIP3 H245504 3.347 9.951 22.510 -0.1398 0.3022 0.4938 +44633TIP3 OH245505 0.339 8.237 0.809 0.0135 0.8276 0.2786 +44633TIP3 H145506 0.421 8.228 0.859 -0.3431 -1.5915 0.5182 +44633TIP3 H245507 0.355 8.189 0.728 -0.9688 0.8554 0.0573 +44634TIP3 OH245508 0.277 10.497 21.927 0.3479 0.3431 0.3809 +44634TIP3 H145509 0.217 10.570 21.942 1.9253 1.6391 0.6908 +44634TIP3 H245510 0.245 10.428 21.984 -3.4683 -0.7282 -2.6378 +44635TIP3 OH245511 9.677 8.377 0.995 -0.3884 0.0854 0.1112 +44635TIP3 H145512 9.770 8.394 1.009 -0.4938 1.6487 -0.8587 +44635TIP3 H245513 9.636 8.401 1.078 0.0961 -0.9127 0.6489 +44636TIP3 OH245514 0.496 7.981 21.026 -0.2886 -0.1536 0.0603 +44636TIP3 H145515 0.539 8.053 20.980 0.6321 1.1224 2.6994 +44636TIP3 H245516 0.523 7.992 21.118 -4.6978 -0.4606 1.6042 +44637TIP3 OH245517 5.985 10.711 21.096 0.1753 -0.2549 -0.1074 +44637TIP3 H145518 5.947 10.640 21.148 -0.4954 0.0095 -0.2299 +44637TIP3 H245519 6.002 10.781 21.160 0.3031 -0.3108 -0.0797 +44638TIP3 OH245520 2.542 6.209 2.690 0.2831 0.2460 -0.1397 +44638TIP3 H145521 2.497 6.270 2.632 -1.0449 -0.4101 0.1539 +44638TIP3 H245522 2.571 6.262 2.764 1.0506 0.8894 -0.8700 +44639TIP3 OH245523 8.591 0.479 4.041 -0.0088 -0.4487 -0.3119 +44639TIP3 H145524 8.514 0.498 4.095 0.1231 0.4773 -0.4442 +44639TIP3 H245525 8.585 0.385 4.024 -0.7052 -0.5258 0.3011 +44640TIP3 OH245526 3.981 3.741 22.346 0.2927 -0.0045 0.6828 +44640TIP3 H145527 3.923 3.816 22.356 0.8818 0.9446 -2.2112 +44640TIP3 H245528 3.946 3.693 22.271 2.1765 -0.4091 0.0098 +44641TIP3 OH245529 6.148 5.160 23.092 0.0688 -0.2264 0.1841 +44641TIP3 H145530 6.158 5.234 23.151 -2.8061 -1.2544 2.2230 +44641TIP3 H245531 6.217 5.099 23.117 0.3519 0.3458 0.8237 +44642TIP3 OH245532 2.332 7.029 4.584 0.0255 0.3663 -0.2513 +44642TIP3 H145533 2.329 7.002 4.492 1.0102 2.1777 -0.8604 +44642TIP3 H245534 2.393 6.968 4.625 1.7479 1.2220 -1.4446 +44643TIP3 OH245535 9.416 11.505 1.922 -0.8978 -0.1205 0.2600 +44643TIP3 H145536 9.492 11.515 1.981 -0.4743 -1.0279 -0.1143 +44643TIP3 H245537 9.345 11.476 1.979 -0.0037 -2.9101 0.1101 +44644TIP3 OH245538 5.290 10.730 3.555 0.0366 0.0042 0.3816 +44644TIP3 H145539 5.203 10.756 3.584 0.2671 3.7963 -1.6903 +44644TIP3 H245540 5.349 10.761 3.624 -0.0875 -0.7754 0.8494 +44645TIP3 OH245541 11.510 5.282 19.595 -0.4361 0.4345 0.1525 +44645TIP3 H145542 11.477 5.364 19.558 -0.1445 0.2152 -0.5905 +44645TIP3 H245543 11.437 5.220 19.585 -0.3916 0.4016 0.0341 +44646TIP3 OH245544 6.278 10.845 20.506 0.1157 -0.3055 -0.1020 +44646TIP3 H145545 6.229 10.859 20.587 0.7249 -1.4022 0.4890 +44646TIP3 H245546 6.315 10.931 20.485 -0.9498 0.2349 0.1635 +44647TIP3 OH245547 3.401 5.671 19.706 0.7693 -0.6908 0.2919 +44647TIP3 H145548 3.313 5.638 19.717 1.1100 -1.4354 0.7975 +44647TIP3 H245549 3.400 5.711 19.619 -0.2655 -0.0134 0.5929 +44648TIP3 OH245550 2.385 6.144 3.187 0.0700 0.6364 -0.1955 +44648TIP3 H145551 2.331 6.116 3.261 -0.7241 2.5471 0.0107 +44648TIP3 H245552 2.393 6.066 3.132 -0.0973 -0.5771 1.4218 +44649TIP3 OH245553 3.811 11.445 1.182 -0.1010 0.1191 -0.5995 +44649TIP3 H145554 3.804 11.436 1.087 0.2757 -1.1646 -0.5258 +44649TIP3 H245555 3.903 11.463 1.198 -0.0937 -0.0454 -0.4534 +44650TIP3 OH245556 1.711 9.172 2.493 0.3518 -0.0005 -0.0172 +44650TIP3 H145557 1.670 9.086 2.486 1.1803 -0.3402 -0.8538 +44650TIP3 H245558 1.670 9.224 2.424 -1.0653 0.6949 1.2814 +44651TIP3 OH245559 7.842 9.976 20.951 0.5491 0.9971 0.0041 +44651TIP3 H145560 7.757 9.939 20.929 0.8066 -2.3159 3.5112 +44651TIP3 H245561 7.822 10.055 21.001 -0.4988 0.5268 0.3600 +44652TIP3 OH245562 2.420 10.573 0.517 -0.0687 0.7239 -0.4716 +44652TIP3 H145563 2.420 10.539 0.428 0.9387 -2.7023 0.6901 +44652TIP3 H245564 2.491 10.526 0.561 -0.8295 1.9362 2.2839 +44653TIP3 OH245565 2.003 5.363 0.181 0.1892 0.1844 0.1132 +44653TIP3 H145566 1.950 5.321 0.113 -0.5775 0.8922 0.2589 +44653TIP3 H245567 2.082 5.392 0.135 1.5247 -2.7795 0.3161 +44654TIP3 OH245568 10.215 0.070 20.219 0.0478 0.3485 0.0721 +44654TIP3 H145569 10.212 0.159 20.184 -0.7006 1.5498 2.9292 +44654TIP3 H245570 10.308 0.053 20.234 0.3178 0.0665 -1.7031 +44655TIP3 OH245571 1.587 7.527 0.633 0.0717 -0.2164 -0.1055 +44655TIP3 H145572 1.503 7.496 0.667 1.0773 -1.7058 1.1287 +44655TIP3 H245573 1.629 7.449 0.597 0.5999 0.6678 -1.4918 +44656TIP3 OH245574 4.829 7.161 22.742 0.2279 -0.1160 0.4476 +44656TIP3 H145575 4.859 7.156 22.833 2.6872 -0.7470 -0.3048 +44656TIP3 H245576 4.901 7.205 22.697 -1.6298 1.6071 -0.9606 +44657TIP3 OH245577 5.304 2.054 22.691 -0.1257 -0.0819 -0.4302 +44657TIP3 H145578 5.277 1.971 22.651 1.2961 -2.3177 2.7189 +44657TIP3 H245579 5.222 2.092 22.724 -0.5969 -1.4821 0.1100 +44658TIP3 OH245580 7.621 0.913 2.380 -0.4663 0.0283 -0.4919 +44658TIP3 H145581 7.642 0.820 2.365 -0.4627 -0.1671 0.6333 +44658TIP3 H245582 7.596 0.946 2.294 3.1586 -0.0384 -1.7546 +44659TIP3 OH245583 1.994 3.425 23.126 0.0476 -0.4623 -0.1032 +44659TIP3 H145584 1.946 3.391 23.051 0.5599 -1.7732 0.1330 +44659TIP3 H245585 2.007 3.349 23.183 1.1314 0.1561 0.5168 +44660TIP3 OH245586 6.838 8.126 3.033 0.3578 -0.1077 0.0088 +44660TIP3 H145587 6.832 8.203 2.978 -0.6920 1.0295 1.6008 +44660TIP3 H245588 6.771 8.140 3.101 1.8170 -1.2247 1.7771 +44661TIP3 OH245589 8.160 0.210 0.027 0.3860 -0.3318 -0.8206 +44661TIP3 H145590 8.137 0.189 -0.063 -0.3726 0.1545 -0.7566 +44661TIP3 H245591 8.098 0.280 0.051 -0.4150 -1.4611 0.5524 +44662TIP3 OH245592 -0.017 5.525 1.023 -0.1090 0.0698 0.8952 +44662TIP3 H145593 0.071 5.504 0.995 -1.4212 -1.0353 -3.0200 +44662TIP3 H245594 -0.022 5.621 1.020 0.3066 0.0557 -1.3976 +44663TIP3 OH245595 9.805 3.885 0.297 -0.1137 0.4419 0.2649 +44663TIP3 H145596 9.758 3.804 0.317 0.7637 0.0549 0.8311 +44663TIP3 H245597 9.745 3.934 0.241 -0.8323 -0.4108 0.2568 +44664TIP3 OH245598 9.299 3.202 1.120 0.0531 0.2571 -0.1704 +44664TIP3 H145599 9.293 3.194 1.024 -0.2036 0.9368 -0.2156 +44664TIP3 H245600 9.288 3.112 1.151 3.3312 -0.5204 -0.8979 +44665TIP3 OH245601 9.934 3.068 21.253 0.1993 -0.2114 0.3047 +44665TIP3 H145602 9.872 3.111 21.312 0.2117 1.1921 -0.6714 +44665TIP3 H245603 9.884 2.997 21.213 -1.1792 1.5895 -1.3319 +44666TIP3 OH245604 4.850 3.269 4.297 -0.0796 -0.0328 -0.9052 +44666TIP3 H145605 4.881 3.340 4.353 -0.1693 0.5411 -1.5734 +44666TIP3 H245606 4.769 3.240 4.339 0.7213 -0.7584 0.2025 +44667TIP3 OH245607 4.781 7.218 22.094 0.1764 -0.1115 -0.5358 +44667TIP3 H145608 4.786 7.288 22.160 -0.6434 0.8925 -1.4899 +44667TIP3 H245609 4.867 7.175 22.098 1.4437 2.1796 -1.2128 +44668TIP3 OH245610 5.394 1.934 2.915 0.0627 -0.0643 -0.3503 +44668TIP3 H145611 5.375 2.020 2.877 -2.3066 0.4866 1.7913 +44668TIP3 H245612 5.438 1.954 2.998 -1.2768 -0.8217 0.5795 +44669TIP3 OH245613 2.383 2.276 19.637 -0.2706 0.6127 -0.0301 +44669TIP3 H145614 2.447 2.280 19.709 -1.1028 0.2991 0.7479 +44669TIP3 H245615 2.392 2.188 19.602 -0.4860 0.4569 0.2937 +44670TIP3 OH245616 11.633 10.094 22.635 -0.2278 0.6344 -0.2976 +44670TIP3 H145617 11.641 10.065 22.545 0.4480 0.3562 -0.1590 +44670TIP3 H245618 11.721 10.080 22.673 -0.8171 -0.4369 0.7428 +44671TIP3 OH245619 9.601 1.060 0.117 0.6965 0.3666 -0.2661 +44671TIP3 H145620 9.649 1.131 0.161 1.1831 0.2838 -0.6557 +44671TIP3 H245621 9.641 1.054 0.030 -0.0131 0.2795 -0.5898 +44672TIP3 OH245622 4.302 5.024 3.222 0.5606 0.4047 -0.4501 +44672TIP3 H145623 4.215 5.054 3.196 -0.0249 -1.9638 -1.4704 +44672TIP3 H245624 4.285 4.947 3.277 2.0055 0.6609 0.3992 +44673TIP3 OH245625 3.272 2.791 21.750 0.0704 0.6506 -0.2964 +44673TIP3 H145626 3.225 2.856 21.698 0.2068 0.4352 -0.6970 +44673TIP3 H245627 3.204 2.739 21.793 -0.1161 -0.3310 -1.6913 +44674TIP3 OH245628 9.415 1.727 22.511 -0.3275 0.3899 -0.0645 +44674TIP3 H145629 9.471 1.760 22.581 -0.1906 -2.1314 1.1009 +44674TIP3 H245630 9.475 1.694 22.444 -0.4307 -0.3028 0.1818 +44675TIP3 OH245631 5.054 7.163 1.904 -0.0124 0.5050 -0.1302 +44675TIP3 H145632 5.132 7.115 1.876 -0.8938 0.0354 -1.9161 +44675TIP3 H245633 5.003 7.175 1.824 -1.7575 0.8402 0.9773 +44676TIP3 OH245634 0.492 8.424 22.813 -0.4181 0.1656 -0.5885 +44676TIP3 H145635 0.518 8.430 22.905 -0.0718 -0.9899 -0.5822 +44676TIP3 H245636 0.520 8.507 22.775 0.0501 0.3927 0.2093 +44677TIP3 OH245637 0.195 9.639 3.501 0.3812 -0.3321 -0.1407 +44677TIP3 H145638 0.172 9.690 3.424 -0.2544 -2.4746 -1.4602 +44677TIP3 H245639 0.281 9.602 3.481 0.6815 -0.0844 0.6435 +44678TIP3 OH245640 10.848 7.420 23.355 -0.4662 0.6506 0.7739 +44678TIP3 H145641 10.938 7.406 23.386 0.8577 -1.6880 -3.2647 +44678TIP3 H245642 10.799 7.346 23.393 0.3284 -0.3338 -0.0431 +44679TIP3 OH245643 6.949 5.172 21.964 -0.6141 0.3091 -0.4334 +44679TIP3 H145644 6.916 5.119 22.037 0.7943 0.2500 0.2037 +44679TIP3 H245645 6.870 5.204 21.920 -1.5235 0.6944 1.3684 +44680TIP3 OH245646 0.092 5.088 3.529 0.3084 0.3965 0.1048 +44680TIP3 H145647 0.110 5.132 3.612 0.6507 -0.7886 0.6875 +44680TIP3 H245648 0.098 5.157 3.463 0.8498 1.2098 0.9759 +44681TIP3 OH245649 2.166 3.287 3.797 0.6378 0.6429 0.5546 +44681TIP3 H145650 2.113 3.350 3.846 -1.2182 -0.7850 0.5262 +44681TIP3 H245651 2.162 3.317 3.707 -0.8721 0.1412 0.4192 +44682TIP3 OH245652 6.021 4.170 4.811 -0.1290 -0.2103 0.0342 +44682TIP3 H145653 6.010 4.083 4.851 0.1998 -0.7047 -0.9368 +44682TIP3 H245654 6.066 4.154 4.729 -0.5455 0.8283 -0.4198 +44683TIP3 OH245655 7.985 6.059 22.478 0.1435 0.3064 0.2451 +44683TIP3 H145656 8.053 6.091 22.419 2.4648 -0.0208 2.5688 +44683TIP3 H245657 8.006 6.100 22.563 -1.5491 -1.1526 1.4350 +44684TIP3 OH245658 3.436 1.827 22.311 -0.2590 0.1409 0.2190 +44684TIP3 H145659 3.451 1.886 22.385 -1.0179 0.2858 0.2581 +44684TIP3 H245660 3.486 1.865 22.239 -0.6997 0.8031 0.2564 +44685TIP3 OH245661 9.827 3.346 1.781 0.1984 0.6504 0.4227 +44685TIP3 H145662 9.881 3.412 1.825 0.3867 0.1964 0.8725 +44685TIP3 H245663 9.890 3.292 1.733 0.0624 0.6615 0.2300 +44686TIP3 OH245664 5.850 6.705 4.344 0.2586 0.0627 -0.0109 +44686TIP3 H145665 5.891 6.773 4.291 1.6656 0.0108 0.9598 +44686TIP3 H245666 5.758 6.730 4.347 0.4111 0.8724 -1.2244 +44687TIP3 OH245667 11.271 5.713 3.020 -0.1994 -0.2338 -0.3380 +44687TIP3 H145668 11.291 5.758 2.938 1.9447 -0.4616 -0.0076 +44687TIP3 H245669 11.263 5.783 3.084 -0.8358 -0.1108 -0.5517 +44688TIP3 OH245670 4.901 4.522 21.240 0.3552 0.2792 -0.2883 +44688TIP3 H145671 4.870 4.542 21.152 0.7610 0.9677 -0.2791 +44688TIP3 H245672 4.967 4.454 21.227 -0.3739 -0.4291 -0.4028 +44689TIP3 OH245673 1.773 9.020 1.507 -0.4553 0.3038 -0.8144 +44689TIP3 H145674 1.786 9.113 1.486 2.6524 0.0765 -0.3370 +44689TIP3 H245675 1.777 9.016 1.602 0.3699 -0.4075 -0.8700 +44690TIP3 OH245676 4.665 10.834 20.127 0.3459 0.5975 -0.3299 +44690TIP3 H145677 4.716 10.890 20.186 1.7525 0.3631 -1.2749 +44690TIP3 H245678 4.727 10.810 20.058 -0.7398 -0.6743 -0.8919 +44691TIP3 OH245679 11.591 11.417 20.583 -0.0301 0.5687 -0.4634 +44691TIP3 H145680 11.606 11.511 20.593 -1.9361 1.2797 -2.9408 +44691TIP3 H245681 11.507 11.401 20.627 -0.6332 0.4739 -1.5966 +44692TIP3 OH245682 1.810 10.607 3.900 0.1325 -0.0341 -0.3272 +44692TIP3 H145683 1.823 10.678 3.963 -1.3985 0.0091 -0.0190 +44692TIP3 H245684 1.766 10.649 3.826 -1.4267 -0.7694 0.1553 +44693TIP3 OH245685 11.612 9.677 0.366 0.4844 0.0979 -0.2823 +44693TIP3 H145686 11.527 9.720 0.356 0.5844 0.4433 0.2931 +44693TIP3 H245687 11.626 9.674 0.461 1.9737 1.8112 -0.3937 +44694TIP3 OH245688 7.518 6.207 21.622 0.4403 0.1570 0.0818 +44694TIP3 H145689 7.482 6.127 21.584 0.1966 -0.7033 2.0013 +44694TIP3 H245690 7.441 6.260 21.645 0.5910 0.7713 -0.7500 +44695TIP3 OH245691 2.546 9.079 2.932 -0.5457 0.2161 0.1201 +44695TIP3 H145692 2.564 9.001 2.985 1.1341 -0.3456 -1.2007 +44695TIP3 H245693 2.451 9.089 2.936 -0.6590 -1.0194 1.5120 +44696TIP3 OH245694 10.873 2.201 3.188 -0.2780 0.6379 0.5688 +44696TIP3 H145695 10.788 2.168 3.156 -0.4444 -1.8085 3.1228 +44696TIP3 H245696 10.850 2.271 3.249 -0.1202 3.0627 -1.9938 +44697TIP3 OH245697 4.301 5.043 22.249 -0.0924 -0.1087 0.3423 +44697TIP3 H145698 4.213 5.060 22.282 -0.5931 0.0634 -1.0109 +44697TIP3 H245699 4.354 5.026 22.327 -1.2784 -0.0150 1.1808 +44698TIP3 OH245700 0.946 0.996 1.771 -0.3830 0.1508 -0.0789 +44698TIP3 H145701 0.996 1.029 1.845 -0.1677 -0.0935 -0.1108 +44698TIP3 H245702 0.936 0.902 1.789 0.9079 -0.1999 -1.0388 +44699TIP3 OH245703 1.385 9.338 22.566 0.0853 -0.5032 0.0200 +44699TIP3 H145704 1.466 9.380 22.537 0.2909 -0.5602 0.4885 +44699TIP3 H245705 1.382 9.355 22.660 -0.9574 0.3425 -0.1529 +44700TIP3 OH245706 3.844 1.874 1.665 -0.3154 0.0043 -0.2871 +44700TIP3 H145707 3.782 1.822 1.716 -0.2093 0.8209 0.6985 +44700TIP3 H245708 3.810 1.963 1.667 0.8961 0.4759 0.3081 +44701TIP3 OH245709 7.593 10.545 23.348 -0.0095 -0.0641 -0.0566 +44701TIP3 H145710 7.572 10.451 23.346 -0.3159 -0.1173 2.2528 +44701TIP3 H245711 7.582 10.574 23.258 -1.9790 -1.8204 -0.4729 +44702TIP3 OH245712 10.327 1.311 2.997 -0.3685 -0.3676 0.2652 +44702TIP3 H145713 10.267 1.330 2.925 -1.2733 -0.6849 0.9248 +44702TIP3 H245714 10.286 1.350 3.074 0.2011 -0.7138 0.7489 +44703TIP3 OH245715 6.902 5.082 4.364 -0.7795 0.2708 -0.4279 +44703TIP3 H145716 6.990 5.096 4.400 -0.7378 1.4089 -0.9280 +44703TIP3 H245717 6.843 5.116 4.431 -0.9129 -1.4696 0.3784 +44704TIP3 OH245718 8.040 11.204 4.248 0.6529 0.1282 0.1525 +44704TIP3 H145719 7.960 11.156 4.229 0.1853 0.1038 1.9540 +44704TIP3 H245720 8.013 11.274 4.308 1.8417 0.6456 0.1217 +44705TIP3 OH245721 5.913 6.031 3.657 -0.0131 -0.0160 -0.5940 +44705TIP3 H145722 5.842 6.095 3.645 -0.1243 0.0458 0.3321 +44705TIP3 H245723 5.977 6.054 3.589 -0.2649 0.7786 -0.5757 +44706TIP3 OH245724 10.463 0.763 2.914 0.4967 0.0712 -0.5025 +44706TIP3 H145725 10.401 0.801 2.851 -0.0745 2.9836 1.5907 +44706TIP3 H245726 10.544 0.813 2.900 1.0198 -0.7188 -0.3289 +44707TIP3 OH245727 4.819 1.390 1.386 -0.2996 0.2766 -0.4166 +44707TIP3 H145728 4.792 1.469 1.434 0.0942 1.0408 -1.4077 +44707TIP3 H245729 4.760 1.386 1.311 0.5080 0.3790 -1.0763 +44708TIP3 OH245730 7.100 9.433 2.333 0.0443 -0.3056 0.1345 +44708TIP3 H145731 7.124 9.458 2.423 -0.1372 0.1327 0.0613 +44708TIP3 H245732 7.182 9.400 2.295 -0.1269 -1.5966 0.8260 +44709TIP3 OH245733 0.534 11.656 22.928 0.4346 0.6017 0.6526 +44709TIP3 H145734 0.525 11.724 22.862 1.0203 0.1664 0.1191 +44709TIP3 H245735 0.481 11.583 22.896 -1.0182 1.1377 1.7091 +44710TIP3 OH245736 11.358 8.376 23.278 -0.4838 0.0208 0.5713 +44710TIP3 H145737 11.320 8.462 23.261 2.2934 1.1384 -0.5407 +44710TIP3 H245738 11.452 8.392 23.285 0.0029 -2.7373 1.8123 +44711TIP3 OH245739 7.732 1.970 21.374 0.6810 -0.0643 -0.0109 +44711TIP3 H145740 7.681 1.926 21.305 -0.0578 1.0570 -0.2032 +44711TIP3 H245741 7.821 1.934 21.364 0.1366 -1.4085 -0.2327 +44712TIP3 OH245742 2.399 8.811 1.760 -0.2863 0.5053 0.0691 +44712TIP3 H145743 2.419 8.895 1.719 0.8964 0.6335 0.8607 +44712TIP3 H245744 2.306 8.796 1.741 -0.2772 1.5230 -0.8849 +44713TIP3 OH245745 4.772 6.783 20.138 0.3604 -0.3671 0.5449 +44713TIP3 H145746 4.698 6.723 20.131 -0.6217 0.8603 -0.0888 +44713TIP3 H245747 4.816 6.777 20.053 -1.0786 1.4314 -0.3840 +44714TIP3 OH245748 3.654 4.536 2.814 -0.4080 0.4834 0.3232 +44714TIP3 H145749 3.604 4.565 2.890 -0.1901 -0.0204 0.6610 +44714TIP3 H245750 3.652 4.611 2.754 -2.4716 0.1041 -0.1404 +44715TIP3 OH245751 2.050 5.806 19.784 -0.0994 0.3288 -0.1701 +44715TIP3 H145752 2.080 5.866 19.853 -1.8953 0.5573 0.4585 +44715TIP3 H245753 2.050 5.860 19.705 1.8615 0.0970 -0.3941 +44716TIP3 OH245754 4.177 10.739 22.102 0.0795 -0.5680 -0.6259 +44716TIP3 H145755 4.130 10.796 22.162 -0.4813 -1.2181 -0.4274 +44716TIP3 H245756 4.218 10.798 22.039 -1.4612 0.0169 -1.1292 +44717TIP3 OH245757 4.942 9.241 0.624 -0.4828 0.4832 0.4006 +44717TIP3 H145758 4.956 9.220 0.531 -0.6719 0.1767 0.4376 +44717TIP3 H245759 5.029 9.249 0.661 -0.4049 0.0656 0.3121 +44718TIP3 OH245760 11.439 2.918 2.195 -0.1846 0.4346 0.2484 +44718TIP3 H145761 11.396 2.979 2.135 -1.3954 0.1910 0.8476 +44718TIP3 H245762 11.532 2.941 2.190 -0.2757 0.4763 -1.6340 +44719TIP3 OH245763 1.935 11.627 1.150 0.6683 0.2238 -0.1408 +44719TIP3 H145764 1.850 11.598 1.118 1.4462 -1.7759 -0.5148 +44719TIP3 H245765 1.936 11.721 1.132 -1.7875 0.4886 0.6804 +44720TIP3 OH245766 0.766 5.934 22.760 -0.3660 -0.2602 -1.1953 +44720TIP3 H145767 0.748 6.012 22.811 -1.5551 -0.1777 -1.7172 +44720TIP3 H245768 0.854 5.907 22.788 -0.4589 0.5200 -0.0812 +44721TIP3 OH245769 5.716 4.853 22.309 0.1557 -0.4249 0.0119 +44721TIP3 H145770 5.668 4.933 22.287 -0.4698 -0.7020 0.3567 +44721TIP3 H245771 5.808 4.878 22.303 -0.0363 0.3324 0.1538 +44722TIP3 OH245772 11.655 0.357 0.707 0.2161 0.2320 -0.1609 +44722TIP3 H145773 11.720 0.352 0.777 0.4806 -1.2424 -0.4661 +44722TIP3 H245774 11.705 0.376 0.628 -0.1788 2.7303 0.1332 +44723TIP3 OH245775 0.909 10.664 20.611 0.5516 0.0942 0.3731 +44723TIP3 H145776 0.869 10.617 20.684 -1.1683 1.9097 0.6870 +44723TIP3 H245777 0.893 10.608 20.535 2.2722 -1.7665 1.2716 +44724TIP3 OH245778 5.450 2.964 23.245 0.5966 0.3495 0.0684 +44724TIP3 H145779 5.467 2.963 23.151 2.2405 -1.6153 0.3234 +44724TIP3 H245780 5.385 2.894 23.259 2.5673 -1.4676 0.6664 +44725TIP3 OH245781 10.526 0.829 1.166 -0.1370 0.2604 0.2768 +44725TIP3 H145782 10.482 0.910 1.138 0.3247 1.0773 1.8123 +44725TIP3 H245783 10.508 0.823 1.260 2.9395 0.6092 1.0009 +44726TIP3 OH245784 8.529 8.555 19.950 0.1075 -0.4281 -0.0880 +44726TIP3 H145785 8.579 8.551 19.868 -0.4661 -0.3221 -0.4454 +44726TIP3 H245786 8.497 8.466 19.963 0.7989 -0.6129 0.4062 +44727TIP3 OH245787 3.919 7.544 21.129 -0.3558 0.3117 0.1669 +44727TIP3 H145788 3.947 7.558 21.039 0.9463 -0.7631 0.3626 +44727TIP3 H245789 3.998 7.561 21.182 -0.6019 -0.8181 0.9330 +44728TIP3 OH245790 2.623 11.008 20.472 0.3280 -0.4366 0.3954 +44728TIP3 H145791 2.535 11.004 20.510 -0.1490 0.5359 -0.5855 +44728TIP3 H245792 2.679 10.970 20.540 -0.5594 0.8506 1.9130 +44729TIP3 OH245793 10.872 9.486 2.601 -0.1369 -0.2328 -0.2141 +44729TIP3 H145794 10.868 9.549 2.673 0.6727 -0.5758 0.1444 +44729TIP3 H245795 10.955 9.505 2.557 -0.1514 -0.6805 -0.4404 +44730TIP3 OH245796 7.641 8.534 2.268 -0.2461 -0.1319 -0.0234 +44730TIP3 H145797 7.632 8.615 2.318 -0.4281 -1.2032 1.7555 +44730TIP3 H245798 7.721 8.545 2.218 0.0905 0.8789 0.7098 +44731TIP3 OH245799 1.018 5.409 20.804 -0.2184 0.0364 -0.2342 +44731TIP3 H145800 0.925 5.405 20.781 -0.0787 -2.2482 -0.5393 +44731TIP3 H245801 1.061 5.351 20.742 1.4502 1.0483 -0.0875 +44732TIP3 OH245802 11.140 0.490 23.170 -0.1815 -0.3441 0.1277 +44732TIP3 H145803 11.182 0.436 23.238 0.4529 0.1375 0.1309 +44732TIP3 H245804 11.211 0.545 23.136 -0.6319 -0.1324 -0.4876 +44733TIP3 OH245805 5.223 7.933 1.434 -0.1204 0.4303 0.1465 +44733TIP3 H145806 5.139 7.971 1.460 -0.9013 0.2829 -1.9383 +44733TIP3 H245807 5.217 7.841 1.460 -1.0780 0.1646 -0.9460 +44734TIP3 OH245808 6.896 3.432 1.716 0.0714 0.1858 -0.5939 +44734TIP3 H145809 6.865 3.345 1.691 0.2833 0.3168 -1.3166 +44734TIP3 H245810 6.833 3.493 1.678 -1.3886 0.3083 1.7871 +44735TIP3 OH245811 8.139 4.250 22.642 -0.0110 0.1713 -0.1574 +44735TIP3 H145812 8.088 4.331 22.631 0.0493 0.0146 -1.9960 +44735TIP3 H245813 8.094 4.203 22.712 -1.7145 0.5857 -0.9070 +44736TIP3 OH245814 1.315 0.263 3.492 -0.0857 0.1759 -0.4318 +44736TIP3 H145815 1.387 0.320 3.518 -0.2390 -0.0293 0.4592 +44736TIP3 H245816 1.244 0.285 3.552 -0.5215 -0.1632 -0.8144 +44737TIP3 OH245817 0.980 1.502 20.399 -0.6129 0.5296 -0.5658 +44737TIP3 H145818 0.917 1.457 20.342 -2.5749 2.2639 0.1037 +44737TIP3 H245819 0.969 1.595 20.379 1.8073 0.9148 -0.4124 +44738TIP3 OH245820 1.232 9.618 1.399 0.1646 0.2140 -0.0541 +44738TIP3 H145821 1.318 9.630 1.360 0.1163 2.2648 0.3531 +44738TIP3 H245822 1.173 9.670 1.344 -0.7194 -0.6793 0.0223 +44739TIP3 OH245823 0.332 5.791 0.783 -0.0896 -0.4742 0.1406 +44739TIP3 H145824 0.383 5.849 0.840 -0.3601 -0.4616 0.3732 +44739TIP3 H245825 0.396 5.730 0.747 0.4091 0.6660 -1.0033 +44740TIP3 OH245826 2.760 10.528 21.397 -0.0421 -0.3891 0.2677 +44740TIP3 H145827 2.764 10.462 21.466 1.4814 1.4219 2.0510 +44740TIP3 H245828 2.824 10.500 21.332 0.0019 -1.0698 0.5941 +44741TIP3 OH245829 1.607 2.779 21.211 0.5867 0.1677 0.4667 +44741TIP3 H145830 1.667 2.739 21.274 -1.5154 0.0949 2.5530 +44741TIP3 H245831 1.575 2.857 21.255 -1.4511 -0.2467 -0.2073 +44742TIP3 OH245832 6.189 10.806 0.588 0.3466 -0.4526 -0.2930 +44742TIP3 H145833 6.126 10.868 0.551 -1.0635 -1.2836 0.6482 +44742TIP3 H245834 6.265 10.813 0.530 0.5107 2.5830 0.0873 +44743TIP3 OH245835 9.604 0.573 20.463 -0.2585 0.4811 -0.1267 +44743TIP3 H145836 9.590 0.599 20.554 0.7206 -0.9306 0.4741 +44743TIP3 H245837 9.609 0.477 20.466 0.9170 0.4629 -1.4889 +44744TIP3 OH245838 8.474 11.509 21.858 -0.4833 0.1291 0.3967 +44744TIP3 H145839 8.521 11.557 21.926 -0.4847 1.0117 -0.2173 +44744TIP3 H245840 8.470 11.569 21.784 0.6400 -1.2791 -0.8586 +44745TIP3 OH245841 6.792 8.543 2.948 0.3670 0.1288 0.0611 +44745TIP3 H145842 6.784 8.620 3.004 -0.8516 0.7125 -0.8766 +44745TIP3 H245843 6.882 8.547 2.914 0.2951 1.1403 -0.0106 +44746TIP3 OH245844 3.145 6.531 23.142 0.3369 -0.0873 0.1561 +44746TIP3 H145845 3.174 6.601 23.083 0.8914 -0.5887 -0.1739 +44746TIP3 H245846 3.226 6.492 23.175 0.1020 -1.8674 -1.2094 +44747TIP3 OH245847 1.696 8.944 20.568 -0.1987 -0.5851 0.0645 +44747TIP3 H145848 1.649 8.999 20.505 1.0545 -1.3419 -1.5997 +44747TIP3 H245849 1.666 8.975 20.654 -0.9588 1.3870 -0.8540 +44748TIP3 OH245850 2.735 1.841 23.028 -1.0917 -0.6514 -0.1814 +44748TIP3 H145851 2.717 1.897 23.103 -0.5058 1.2593 -1.3899 +44748TIP3 H245852 2.697 1.756 23.051 0.4034 -0.6061 2.8932 +44749TIP3 OH245853 0.398 3.504 21.659 -0.6762 0.0246 -0.4624 +44749TIP3 H145854 0.474 3.504 21.601 -0.3757 0.3203 -0.0741 +44749TIP3 H245855 0.375 3.412 21.669 -0.1120 -0.0945 -0.2519 +44750TIP3 OH245856 1.946 3.624 0.697 0.1278 -0.1168 0.4965 +44750TIP3 H145857 1.870 3.578 0.732 -0.2614 0.4706 0.4313 +44750TIP3 H245858 1.974 3.570 0.623 0.1589 -0.6624 0.8930 +44751TIP3 OH245859 3.922 1.144 0.738 -0.2094 0.1111 0.0552 +44751TIP3 H145860 3.872 1.077 0.784 0.0732 0.2774 0.6139 +44751TIP3 H245861 3.855 1.204 0.704 -0.4229 -0.0238 0.2296 +44752TIP3 OH245862 9.086 7.437 3.287 0.3096 -0.2283 -0.3430 +44752TIP3 H145863 9.144 7.396 3.223 1.4482 1.0313 -0.1552 +44752TIP3 H245864 9.073 7.370 3.354 1.3105 -0.6365 -0.5409 +44753TIP3 OH245865 8.420 6.978 21.391 0.1715 0.0257 0.0003 +44753TIP3 H145866 8.444 7.016 21.307 1.6310 -1.0357 -0.0923 +44753TIP3 H245867 8.418 7.052 21.451 -0.2938 0.7026 -0.8193 +44754TIP3 OH245868 9.416 9.471 22.619 -0.2879 -0.2035 0.1611 +44754TIP3 H145869 9.495 9.431 22.583 1.1588 1.9728 0.7218 +44754TIP3 H245870 9.371 9.507 22.543 0.4253 0.4242 0.0132 +44755TIP3 OH245871 2.187 7.362 1.070 -0.3740 -0.5936 -0.1425 +44755TIP3 H145872 2.215 7.452 1.089 -1.5146 -0.6577 2.1728 +44755TIP3 H245873 2.113 7.372 1.010 -1.1584 0.1023 0.9113 +44756TIP3 OH245874 0.857 6.257 20.943 -0.2375 -0.1366 -0.4008 +44756TIP3 H145875 0.794 6.216 21.002 0.4445 -0.3677 0.1829 +44756TIP3 H245876 0.863 6.348 20.974 1.9591 -0.8493 1.5221 +44757TIP3 OH245877 0.814 11.545 0.311 -0.0891 0.5491 0.2423 +44757TIP3 H145878 0.826 11.622 0.367 1.4522 0.7673 -0.3135 +44757TIP3 H245879 0.892 11.492 0.327 -0.3701 -0.1191 -0.5485 +44758TIP3 OH245880 9.216 9.512 23.035 0.2975 -0.1723 0.2946 +44758TIP3 H145881 9.185 9.596 23.000 -0.9797 -0.7077 0.0804 +44758TIP3 H245882 9.170 9.502 23.118 -1.4204 -1.7136 -0.7614 +44759TIP3 OH245883 7.280 2.728 20.792 0.6024 0.3644 0.6201 +44759TIP3 H145884 7.315 2.639 20.803 -1.2507 -0.2353 2.2781 +44759TIP3 H245885 7.228 2.724 20.712 0.7101 0.0151 0.5677 +44760TIP3 OH245886 3.567 4.883 21.540 -0.2877 0.1918 0.2911 +44760TIP3 H145887 3.581 4.798 21.582 -0.2160 -0.1573 -0.4104 +44760TIP3 H245888 3.472 4.895 21.541 -0.2701 0.2834 0.7399 +44761TIP3 OH245889 5.180 3.217 0.895 0.2699 -0.0372 0.5617 +44761TIP3 H145890 5.126 3.285 0.935 -0.3039 -0.1433 -0.0236 +44761TIP3 H245891 5.266 3.228 0.936 -0.6330 -1.0824 2.9622 +44762TIP3 OH245892 10.790 6.446 3.074 -0.8370 -0.5174 0.2911 +44762TIP3 H145893 10.755 6.487 3.153 2.1689 0.3668 1.3170 +44762TIP3 H245894 10.874 6.409 3.103 -1.3635 -3.6007 -1.6410 +44763TIP3 OH245895 10.660 11.427 0.880 0.2590 0.4777 -0.3138 +44763TIP3 H145896 10.613 11.498 0.836 -2.2982 0.2225 1.7410 +44763TIP3 H245897 10.604 11.350 0.869 2.4887 -1.0978 -1.6430 +44764TIP3 OH245898 7.244 4.244 22.560 -0.1274 -0.4215 0.8584 +44764TIP3 H145899 7.329 4.249 22.605 0.4270 -1.3013 -0.0327 +44764TIP3 H245900 7.260 4.282 22.474 -0.7713 -0.1432 0.8563 +44765TIP3 OH245901 8.396 5.167 23.078 0.8529 0.4127 0.2568 +44765TIP3 H145902 8.464 5.104 23.056 0.7340 0.0201 1.0018 +44765TIP3 H245903 8.357 5.191 22.993 3.2590 2.2382 -0.4478 +44766TIP3 OH245904 1.617 1.403 20.422 -0.1687 -0.3309 0.1961 +44766TIP3 H145905 1.585 1.470 20.361 -0.1872 -0.6980 -0.1987 +44766TIP3 H245906 1.641 1.453 20.500 -3.6501 -0.2338 1.3745 +44767TIP3 OH245907 0.545 5.216 0.920 -0.1090 -0.4626 0.1318 +44767TIP3 H145908 0.506 5.296 0.885 -1.2399 -1.1499 -0.2581 +44767TIP3 H245909 0.590 5.244 1.000 -1.1989 0.4282 0.4624 +44768TIP3 OH245910 7.006 0.297 0.269 -0.7084 0.6504 -0.8952 +44768TIP3 H145911 7.004 0.335 0.357 -0.7343 2.4020 -1.6139 +44768TIP3 H245912 6.959 0.213 0.278 -0.4995 0.6796 0.7896 +44769TIP3 OH245913 10.078 6.611 20.882 -0.2561 1.4163 -0.6392 +44769TIP3 H145914 10.050 6.639 20.969 2.0566 -1.0347 1.0438 +44769TIP3 H245915 10.102 6.693 20.837 1.8848 2.6143 2.3281 +44770TIP3 OH245916 6.499 1.716 22.245 -0.1561 -0.4346 0.0813 +44770TIP3 H145917 6.432 1.747 22.306 -0.0841 1.4227 -0.7075 +44770TIP3 H245918 6.452 1.699 22.164 0.0327 -1.0896 0.1066 +44771TIP3 OH245919 2.923 5.293 22.303 0.7438 0.3799 0.2073 +44771TIP3 H145920 2.931 5.300 22.398 -0.3807 -0.6829 0.4081 +44771TIP3 H245921 3.012 5.278 22.272 0.8688 -1.3127 1.2921 +44772TIP3 OH245922 6.767 6.740 20.116 0.7547 -0.3153 0.1527 +44772TIP3 H145923 6.681 6.771 20.145 -0.2322 -2.3851 -0.4268 +44772TIP3 H245924 6.770 6.763 20.023 1.2058 0.4972 0.3559 +44773TIP3 OH245925 4.757 2.006 21.464 -0.1302 0.1270 -0.5640 +44773TIP3 H145926 4.727 2.086 21.509 -1.4348 0.1106 -1.3563 +44773TIP3 H245927 4.704 1.936 21.502 -0.4834 -0.0464 -1.3701 +44774TIP3 OH245928 8.177 7.819 20.919 -0.1589 -0.0321 -0.1002 +44774TIP3 H145929 8.195 7.893 20.861 1.3604 -1.1544 -1.1671 +44774TIP3 H245930 8.223 7.840 21.000 0.1707 0.2630 -0.3592 +44775TIP3 OH245931 10.511 8.829 3.150 0.3413 -1.0043 -0.3284 +44775TIP3 H145932 10.465 8.911 3.132 -0.9785 -1.8214 -0.7905 +44775TIP3 H245933 10.554 8.808 3.067 2.5894 0.3353 0.4042 +44776TIP3 OH245934 7.087 4.416 3.500 0.2960 -0.0392 -0.3624 +44776TIP3 H145935 7.059 4.435 3.410 -0.7525 -0.2643 -0.0954 +44776TIP3 H245936 7.122 4.327 3.496 0.2841 -0.0360 -0.5554 +44777TIP3 OH245937 0.635 6.503 23.348 0.1564 0.1668 0.6889 +44777TIP3 H145938 0.642 6.431 23.411 -1.1826 -1.6156 -1.0750 +44777TIP3 H245939 0.716 6.499 23.297 -0.1085 -0.4252 0.2996 +44778TIP3 OH245940 3.245 8.094 20.007 -0.1412 0.3040 -0.3707 +44778TIP3 H145941 3.252 8.170 19.949 -1.5419 -0.4627 -1.6234 +44778TIP3 H245942 3.189 8.033 19.959 0.1576 -1.1213 1.0291 +44779TIP3 OH245943 11.621 7.985 0.735 -0.0017 -0.6835 -0.1830 +44779TIP3 H145944 11.634 7.977 0.641 -0.5377 -0.1129 -0.3117 +44779TIP3 H245945 11.540 8.035 0.744 -2.0885 -3.8835 0.5542 +44780TIP3 OH245946 6.548 3.191 21.899 0.5134 -0.2417 0.4311 +44780TIP3 H145947 6.467 3.238 21.917 0.9733 0.9548 -0.4739 +44780TIP3 H245948 6.563 3.204 21.805 1.5715 -0.7231 0.5208 +44781TIP3 OH245949 5.090 9.767 3.135 -0.1220 0.4125 -0.6168 +44781TIP3 H145950 5.073 9.841 3.194 -1.1432 0.0951 -0.4809 +44781TIP3 H245951 5.015 9.767 3.075 -2.2890 -2.7311 1.7109 +44782TIP3 OH245952 4.267 3.328 22.392 0.2870 0.1438 0.1098 +44782TIP3 H145953 4.223 3.280 22.322 0.5312 0.6048 -0.3642 +44782TIP3 H245954 4.245 3.280 22.472 1.3515 -1.3505 -0.4664 +44783TIP3 OH245955 7.501 7.213 3.850 0.0099 0.3122 -0.4694 +44783TIP3 H145956 7.449 7.145 3.892 1.7476 -0.8700 -0.1181 +44783TIP3 H245957 7.527 7.271 3.921 -1.3107 1.2579 -0.7394 +44784TIP3 OH245958 0.189 2.823 21.438 0.2101 -0.3326 -0.0677 +44784TIP3 H145959 0.105 2.846 21.479 0.6008 1.0620 -0.0334 +44784TIP3 H245960 0.165 2.795 21.349 -0.2650 0.3650 -0.1649 +44785TIP3 OH245961 10.470 0.086 20.194 -0.1468 -0.1693 -0.1470 +44785TIP3 H145962 10.451 0.095 20.100 0.0063 0.4526 -0.1202 +44785TIP3 H245963 10.555 0.129 20.206 0.5626 -1.5587 0.0112 +44786TIP3 OH245964 10.381 2.337 2.954 -0.6556 -0.4286 0.0761 +44786TIP3 H145965 10.393 2.244 2.973 -0.0455 -0.7720 -1.7818 +44786TIP3 H245966 10.399 2.381 3.037 -0.0708 -1.9024 0.7688 +44787TIP3 OH245967 10.662 4.493 0.983 -0.1372 0.0033 -0.4903 +44787TIP3 H145968 10.636 4.583 1.002 0.6632 0.3857 -1.1513 +44787TIP3 H245969 10.727 4.500 0.913 1.1949 -0.9485 0.5780 +44788TIP3 OH245970 9.917 6.054 3.930 0.4107 0.3542 0.0489 +44788TIP3 H145971 9.937 6.124 3.867 2.2741 -0.3646 -0.2206 +44788TIP3 H245972 9.825 6.036 3.916 0.1433 2.0165 -0.6338 +44789TIP3 OH245973 0.013 1.650 1.393 0.4399 -0.6091 0.0024 +44789TIP3 H145974 0.064 1.627 1.471 -1.7097 -0.1799 1.6294 +44789TIP3 H245975 0.077 1.691 1.335 1.8571 0.5592 2.2152 +44790TIP3 OH245976 11.275 8.347 0.079 0.1669 -0.0121 -0.2905 +44790TIP3 H145977 11.368 8.363 0.064 0.2674 -0.4547 -0.1634 +44790TIP3 H245978 11.242 8.315 -0.005 0.0566 0.4616 -0.4285 +44791TIP3 OH245979 5.578 5.767 22.044 0.3360 0.0959 0.0550 +44791TIP3 H145980 5.592 5.853 22.083 1.7854 0.0755 -0.3667 +44791TIP3 H245981 5.489 5.743 22.071 0.5027 1.0062 1.5209 +44792TIP3 OH245982 8.901 1.262 21.505 -0.2408 0.1533 0.3443 +44792TIP3 H145983 8.897 1.321 21.580 -0.5240 -0.3881 0.7618 +44792TIP3 H245984 8.860 1.182 21.536 2.9797 -1.4494 0.8681 +44793TIP3 OH245985 9.302 3.422 4.467 0.0723 -0.7111 -0.3750 +44793TIP3 H145986 9.235 3.473 4.514 -0.5488 -2.1048 0.3391 +44793TIP3 H245987 9.379 3.478 4.467 -0.6734 0.3610 0.0644 +44794TIP3 OH245988 8.048 4.084 21.353 -0.3058 0.9741 0.2595 +44794TIP3 H145989 8.096 4.005 21.377 -1.0854 -1.0095 -3.8011 +44794TIP3 H245990 8.106 4.130 21.293 -1.1494 1.7086 -0.0149 +44795TIP3 OH245991 7.258 2.282 20.529 0.3414 -0.0665 0.2799 +44795TIP3 H145992 7.274 2.189 20.542 -0.7922 -0.3901 -0.5000 +44795TIP3 H245993 7.204 2.287 20.450 -0.7796 1.1535 1.0749 +44796TIP3 OH245994 4.624 5.785 22.139 -0.1041 -0.1013 0.7728 +44796TIP3 H145995 4.658 5.767 22.226 0.7209 0.4722 0.5899 +44796TIP3 H245996 4.686 5.742 22.080 0.2172 0.8022 0.4369 +44797TIP3 OH245997 0.339 6.871 18.969 -0.2398 1.2529 0.7134 +44797TIP3 H145998 0.288 6.794 18.995 -0.1388 0.8403 -0.3015 +44797TIP3 H245999 0.310 6.940 19.030 -1.1458 0.7156 0.9155 +44798TIP3 OH246000 8.599 9.706 1.888 0.0726 -0.4120 0.4397 +44798TIP3 H146001 8.549 9.766 1.944 -0.2689 -0.3120 0.0407 +44798TIP3 H246002 8.547 9.701 1.807 0.9443 0.0487 -0.1617 +44799TIP3 OH246003 4.922 5.399 1.690 -0.2321 -0.4252 0.6482 +44799TIP3 H146004 4.953 5.401 1.600 -0.0351 1.0112 0.7251 +44799TIP3 H246005 4.828 5.416 1.684 0.0627 1.4373 0.7955 +44800TIP3 OH246006 0.192 4.391 1.838 -0.3563 -0.6248 0.2227 +44800TIP3 H146007 0.154 4.406 1.752 -0.2323 -2.4797 -0.1888 +44800TIP3 H246008 0.286 4.382 1.822 -0.1880 0.0921 0.7203 +44801TIP3 OH246009 10.776 1.798 0.842 0.5287 0.0427 0.3025 +44801TIP3 H146010 10.736 1.856 0.777 0.1453 -1.8769 -1.2572 +44801TIP3 H246011 10.702 1.764 0.892 0.6599 0.0839 0.5249 +44802TIP3 OH246012 2.623 8.458 20.791 -0.0195 -0.3461 -0.3558 +44802TIP3 H146013 2.528 8.471 20.794 0.1096 0.6433 -0.4630 +44802TIP3 H246014 2.633 8.365 20.771 -0.9757 -0.2413 -1.4808 +44803TIP3 OH246015 4.974 6.199 19.431 0.2329 0.0700 0.0834 +44803TIP3 H146016 5.050 6.208 19.374 -0.4228 0.2631 -0.7770 +44803TIP3 H246017 4.901 6.182 19.372 -0.6885 1.4798 0.7540 +44804TIP3 OH246018 1.427 9.676 0.374 0.1113 -0.4236 0.3732 +44804TIP3 H146019 1.369 9.679 0.297 2.1108 1.3194 -1.1974 +44804TIP3 H246020 1.427 9.766 0.407 -0.6500 -1.1290 2.4672 +44805TIP3 OH246021 0.376 9.756 2.582 0.6264 -0.0396 0.6044 +44805TIP3 H146022 0.452 9.813 2.579 0.4362 0.1669 -0.4263 +44805TIP3 H246023 0.323 9.780 2.506 0.1865 -1.0949 0.5471 +44806TIP3 OH246024 10.003 8.931 0.484 -0.0020 0.0900 0.2889 +44806TIP3 H146025 9.914 8.906 0.458 -0.1924 1.2948 -0.2867 +44806TIP3 H246026 10.055 8.852 0.470 -0.3382 0.2602 -2.5792 +44807TIP3 OH246027 10.363 5.323 22.106 0.4333 -0.4297 0.0130 +44807TIP3 H146028 10.443 5.274 22.119 0.1875 -1.0038 -0.5763 +44807TIP3 H246029 10.321 5.282 22.030 -0.1422 0.2113 -0.0323 +44808TIP3 OH246030 0.961 3.054 1.275 0.0852 -0.0262 0.1426 +44808TIP3 H146031 0.985 2.976 1.324 -0.8408 -0.7827 -0.5507 +44808TIP3 H246032 0.867 3.065 1.292 0.6512 2.4364 2.2491 +44809TIP3 OH246033 7.014 2.022 19.262 0.0598 0.0237 -0.0571 +44809TIP3 H146034 6.920 2.026 19.283 -0.2905 -0.4258 -1.4163 +44809TIP3 H246035 7.016 2.007 19.168 1.5058 -0.6306 0.0576 +44810TIP3 OH246036 7.927 9.729 20.615 -0.4558 -0.5317 -0.1179 +44810TIP3 H146037 7.914 9.824 20.613 0.8519 -0.3244 -1.6908 +44810TIP3 H246038 7.872 9.698 20.686 0.7466 1.6568 1.9045 +44811TIP3 OH246039 3.148 9.408 22.009 -0.0013 0.2636 -0.2602 +44811TIP3 H146040 3.118 9.444 22.092 0.0184 0.5923 -0.3935 +44811TIP3 H246041 3.196 9.329 22.033 0.2585 0.5157 0.0646 +44812TIP3 OH246042 11.292 2.832 20.548 0.5237 -0.5846 0.1149 +44812TIP3 H146043 11.239 2.877 20.614 1.3331 -0.5762 0.7778 +44812TIP3 H246044 11.319 2.902 20.488 -0.9838 -0.7357 -0.7897 +44813TIP3 OH246045 0.901 4.612 21.025 -0.4239 0.2249 0.4602 +44813TIP3 H146046 0.911 4.689 20.969 1.0921 -1.5901 -1.9604 +44813TIP3 H246047 0.933 4.641 21.111 -0.2305 2.3706 -0.2762 +44814TIP3 OH246048 6.088 6.995 2.920 0.1579 -0.4343 0.3714 +44814TIP3 H146049 6.003 6.951 2.911 -0.1124 0.3581 -1.3782 +44814TIP3 H246050 6.150 6.925 2.939 -0.4936 -1.4145 -0.9280 +44815TIP3 OH246051 7.002 1.767 18.917 -0.0152 1.4643 -0.2560 +44815TIP3 H146052 7.030 1.838 18.974 1.0206 0.3764 0.6235 +44815TIP3 H246053 7.011 1.803 18.828 1.9377 1.9473 0.0958 +44816TIP3 OH246054 6.553 9.519 3.078 0.0902 -0.2856 0.4108 +44816TIP3 H146055 6.500 9.559 3.009 0.0335 -1.1255 -0.0463 +44816TIP3 H246056 6.555 9.426 3.056 0.5038 -0.4895 1.2619 +44817TIP3 OH246057 4.144 2.693 20.314 -0.1889 -0.1759 -0.4867 +44817TIP3 H146058 4.052 2.679 20.335 -0.3351 0.3409 -0.7614 +44817TIP3 H246059 4.146 2.779 20.272 0.1087 -1.0421 -2.3786 +44818TIP3 OH246060 9.135 2.838 21.406 0.3591 0.7421 -0.2210 +44818TIP3 H146061 9.116 2.770 21.470 0.0777 0.1616 -0.9157 +44818TIP3 H246062 9.181 2.905 21.456 0.4108 0.1620 0.5254 +44819TIP3 OH246063 8.978 2.436 22.863 0.0911 0.7135 0.0203 +44819TIP3 H146064 9.055 2.450 22.808 0.2875 0.7436 0.3003 +44819TIP3 H246065 8.951 2.346 22.844 0.9235 0.2771 0.8084 +44820TIP3 OH246066 4.417 2.669 1.291 -0.4410 -0.1473 0.1940 +44820TIP3 H146067 4.462 2.730 1.350 0.0438 -0.2707 -0.0407 +44820TIP3 H246068 4.436 2.582 1.328 -0.4774 -0.2005 0.0865 +44821TIP3 OH246069 4.760 6.159 0.476 -0.5524 -0.3073 0.1066 +44821TIP3 H146070 4.705 6.131 0.403 -2.4232 0.1842 1.2652 +44821TIP3 H246071 4.833 6.098 0.475 -2.4285 -2.7250 0.1108 +44822TIP3 OH246072 3.101 9.909 20.455 -0.1427 -0.0934 -0.3146 +44822TIP3 H146073 3.104 9.815 20.471 1.6812 -0.0911 -0.4860 +44822TIP3 H246074 3.192 9.937 20.453 -0.5947 1.4789 -1.5030 +44823TIP3 OH246075 5.564 10.539 19.839 -0.1901 0.0655 -0.1836 +44823TIP3 H146076 5.651 10.499 19.837 -0.4543 -0.5107 -0.4352 +44823TIP3 H246077 5.568 10.609 19.773 -0.1683 -0.5055 -0.8053 +44824TIP3 OH246078 1.256 3.927 1.612 0.0942 -0.5002 0.4879 +44824TIP3 H146079 1.247 3.934 1.707 1.2747 -1.8358 0.7412 +44824TIP3 H246080 1.347 3.954 1.595 -0.0887 -0.3302 -0.2649 +44825TIP3 OH246081 3.137 1.916 1.285 -0.3475 -0.3408 0.3654 +44825TIP3 H146082 3.173 1.933 1.373 1.5142 0.1966 -0.4548 +44825TIP3 H246083 3.096 1.999 1.260 1.6249 0.4736 -0.3688 +44826TIP3 OH246084 5.560 2.864 3.805 -0.2019 0.2580 0.0870 +44826TIP3 H146085 5.594 2.839 3.719 2.4809 -2.2728 1.6963 +44826TIP3 H246086 5.517 2.784 3.837 0.1257 0.6810 1.6523 +44827TIP3 OH246087 3.464 0.581 1.658 -0.5575 1.0725 -0.1663 +44827TIP3 H146088 3.441 0.490 1.637 2.4965 0.0374 0.4649 +44827TIP3 H246089 3.455 0.627 1.574 -1.1434 -0.0132 -0.7351 +44828TIP3 OH246090 9.449 4.976 23.231 -0.0764 0.4345 0.2863 +44828TIP3 H146091 9.452 5.071 23.241 0.9873 0.6009 -1.3135 +44828TIP3 H246092 9.365 4.951 23.271 -0.3604 2.0227 0.7632 +44829TIP3 OH246093 3.808 4.682 2.350 -0.0288 -0.0970 0.3977 +44829TIP3 H146094 3.856 4.765 2.353 1.0629 -0.6732 -0.3534 +44829TIP3 H246095 3.728 4.703 2.301 1.0617 0.1728 -1.3794 +44830TIP3 OH246096 11.508 2.041 2.472 0.0962 -0.3626 -0.0574 +44830TIP3 H146097 11.595 2.065 2.504 -0.3853 0.7033 0.4949 +44830TIP3 H246098 11.448 2.074 2.538 -0.7864 -0.2416 -0.8969 +44831TIP3 OH246099 7.555 5.626 1.197 -0.0220 0.2810 -0.3571 +44831TIP3 H146100 7.522 5.713 1.175 1.0118 0.9122 0.4800 +44831TIP3 H246101 7.533 5.615 1.290 -0.8818 -0.7023 -0.6674 +44832TIP3 OH246102 2.533 10.324 2.192 -0.2310 0.3569 -0.3393 +44832TIP3 H146103 2.457 10.363 2.148 0.1355 1.6435 0.1087 +44832TIP3 H246104 2.530 10.359 2.281 -0.3987 -1.4244 0.3875 +44833TIP3 OH246105 9.156 10.047 2.485 -0.0778 -0.5433 -0.2206 +44833TIP3 H146106 9.194 10.089 2.562 0.3760 0.0441 -0.7561 +44833TIP3 H246107 9.070 10.089 2.474 -0.3068 -0.8978 0.1825 +44834TIP3 OH246108 1.670 5.917 3.664 -0.3461 -0.3402 -0.2394 +44834TIP3 H146109 1.576 5.926 3.650 -0.5818 -1.9256 0.1282 +44834TIP3 H246110 1.677 5.865 3.744 0.8743 0.8847 0.4948 +44835TIP3 OH246111 8.296 3.163 21.490 0.0134 -0.1052 -0.1009 +44835TIP3 H146112 8.325 3.071 21.490 3.6772 0.9087 0.3702 +44835TIP3 H246113 8.266 3.178 21.580 1.7194 -0.2842 0.5449 +44836TIP3 OH246114 1.446 5.371 20.826 -0.1634 -0.1991 0.5846 +44836TIP3 H146115 1.493 5.432 20.769 0.7139 -1.6531 -0.3307 +44836TIP3 H246116 1.365 5.351 20.779 -0.4767 0.2988 0.9117 +44837TIP3 OH246117 10.400 0.141 3.663 -0.1981 0.2236 -0.2711 +44837TIP3 H146118 10.414 0.226 3.705 -2.3409 -0.0782 1.1965 +44837TIP3 H246119 10.464 0.139 3.592 1.3036 2.1882 0.9143 +44838TIP3 OH246120 6.486 5.801 22.462 0.1926 -0.0691 -0.1575 +44838TIP3 H146121 6.466 5.827 22.552 2.1975 1.5170 -0.0911 +44838TIP3 H246122 6.557 5.859 22.436 -0.0181 -0.8098 -2.6305 +44839TIP3 OH246123 7.243 1.999 1.312 -0.0205 0.3312 0.2700 +44839TIP3 H146124 7.158 1.959 1.292 1.1145 -2.3967 0.4425 +44839TIP3 H246125 7.225 2.057 1.385 -1.4896 -1.5209 1.4979 +44840TIP3 OH246126 5.638 10.947 21.101 -0.7224 0.1209 -0.1545 +44840TIP3 H146127 5.649 10.852 21.093 2.2281 0.5044 -2.2826 +44840TIP3 H246128 5.575 10.969 21.033 -0.0828 -0.1753 -0.8650 +44841TIP3 OH246129 9.740 7.717 21.989 0.2240 0.8939 0.0673 +44841TIP3 H146130 9.655 7.710 22.033 0.3903 0.9664 0.4095 +44841TIP3 H246131 9.775 7.628 21.990 -0.1982 0.7109 -0.8005 +44842TIP3 OH246132 4.652 2.422 21.095 -0.2314 -0.1042 -0.0216 +44842TIP3 H146133 4.701 2.356 21.144 1.3484 -0.7488 -2.3183 +44842TIP3 H246134 4.712 2.496 21.088 -1.9997 1.7804 2.5843 +44843TIP3 OH246135 1.632 6.538 20.022 -0.1857 0.3295 0.1788 +44843TIP3 H146136 1.553 6.584 19.993 0.7650 1.8610 -0.1366 +44843TIP3 H246137 1.620 6.527 20.116 -0.6569 0.7963 0.1807 +44844TIP3 OH246138 9.532 9.290 21.631 0.0925 0.0977 0.6252 +44844TIP3 H146139 9.464 9.278 21.697 1.0420 -0.5272 1.5183 +44844TIP3 H246140 9.575 9.205 21.624 0.7839 0.4743 0.0861 +44845TIP3 OH246141 1.101 2.571 1.777 -0.3848 -0.4019 -0.1708 +44845TIP3 H146142 1.020 2.607 1.742 0.9847 0.1376 -3.0622 +44845TIP3 H246143 1.158 2.647 1.788 1.0915 -1.1396 -2.2373 +44846TIP3 OH246144 4.729 8.212 3.707 0.1283 -0.0311 0.2526 +44846TIP3 H146145 4.727 8.191 3.613 -1.2059 2.8108 -0.4480 +44846TIP3 H246146 4.820 8.236 3.724 0.1646 0.4468 -0.5764 +44847TIP3 OH246147 3.149 6.786 20.827 -0.2785 -0.1051 -0.7229 +44847TIP3 H146148 3.062 6.754 20.803 -0.3344 0.3720 -1.1616 +44847TIP3 H246149 3.167 6.744 20.912 -0.4509 -1.1103 -1.1663 +44848TIP3 OH246150 0.476 2.407 21.937 0.0093 0.0403 0.0738 +44848TIP3 H146151 0.403 2.389 21.877 1.2148 -1.2447 -1.0909 +44848TIP3 H246152 0.439 2.465 22.003 -1.9095 -0.1020 -0.8031 +44849TIP3 OH246153 3.570 2.678 19.668 -0.7321 0.1424 -0.0692 +44849TIP3 H146154 3.556 2.702 19.577 1.0001 -0.4676 -0.5437 +44849TIP3 H246155 3.500 2.615 19.688 -1.8975 1.2540 -0.5472 +44850TIP3 OH246156 3.650 3.414 19.956 0.0556 0.0153 0.4170 +44850TIP3 H146157 3.638 3.473 20.030 1.4691 0.1054 0.6146 +44850TIP3 H246158 3.574 3.428 19.901 0.1840 1.7905 0.6318 +44851TIP3 OH246159 8.132 7.762 2.455 0.8075 0.1585 -0.2454 +44851TIP3 H146160 8.081 7.681 2.460 1.2001 -0.0691 0.1966 +44851TIP3 H246161 8.144 7.788 2.547 -2.1667 2.5777 -0.3718 +44852TIP3 OH246162 1.005 8.558 1.642 -0.4192 -0.3839 -0.2492 +44852TIP3 H146163 1.067 8.631 1.636 -2.4897 1.6346 1.1069 +44852TIP3 H246164 0.920 8.597 1.622 -1.6583 -2.3682 0.7971 +44853TIP3 OH246165 1.807 4.273 22.202 -0.4362 -0.2824 -0.3581 +44853TIP3 H146166 1.869 4.339 22.169 -0.0104 -1.2417 -1.5514 +44853TIP3 H246167 1.861 4.211 22.249 -0.4657 -1.0868 -1.3464 +44854TIP3 OH246168 9.591 9.892 21.313 -0.1379 0.6664 0.0352 +44854TIP3 H146169 9.633 9.978 21.306 1.3969 -0.1411 -1.2126 +44854TIP3 H246170 9.595 9.872 21.406 0.7386 1.3634 0.1692 +44855TIP3 OH246171 9.631 0.895 21.906 0.0728 0.3291 0.7919 +44855TIP3 H146172 9.669 0.918 21.822 1.4301 -0.6996 1.0947 +44855TIP3 H246173 9.557 0.838 21.884 1.5108 -1.4392 0.3053 +44856TIP3 OH246174 0.329 11.306 0.228 0.3496 -0.3486 0.1437 +44856TIP3 H146175 0.265 11.360 0.276 0.6071 -1.2163 1.5453 +44856TIP3 H246176 0.399 11.366 0.205 -0.6697 0.4935 -0.8576 +44857TIP3 OH246177 6.875 2.194 1.503 -0.4033 0.0425 -0.0293 +44857TIP3 H146178 6.845 2.126 1.443 -0.2765 -0.0095 -0.0329 +44857TIP3 H246179 6.969 2.201 1.488 -0.5467 0.8265 -0.6527 +44858TIP3 OH246180 3.578 6.970 23.164 0.0791 0.6269 0.5235 +44858TIP3 H146181 3.522 7.047 23.158 -0.6458 0.1749 1.3861 +44858TIP3 H246182 3.541 6.918 23.235 0.2479 -0.7692 -0.3718 +44859TIP3 OH246183 7.020 6.459 4.559 0.5385 -0.4645 -0.7073 +44859TIP3 H146184 7.103 6.504 4.541 -1.0628 1.6683 -3.6192 +44859TIP3 H246185 7.038 6.367 4.539 2.3354 -0.1609 -0.6809 +44860TIP3 OH246186 10.511 0.157 21.585 0.2106 -0.1594 0.0193 +44860TIP3 H146187 10.459 0.078 21.597 1.3828 -0.8083 1.1189 +44860TIP3 H246188 10.600 0.130 21.608 0.5558 1.5946 0.9081 +44861TIP3 OH246189 7.080 5.833 20.751 -0.2244 -0.9214 0.4287 +44861TIP3 H146190 7.142 5.773 20.710 1.2856 0.8467 -0.0066 +44861TIP3 H246191 7.129 5.914 20.762 -2.5767 0.7129 -0.3038 +44862TIP3 OH246192 0.379 6.043 23.514 0.6729 -0.6697 0.4774 +44862TIP3 H146193 0.368 6.127 23.558 1.7924 -1.0226 1.4882 +44862TIP3 H246194 0.375 5.978 23.584 2.9172 -1.2166 0.1745 +44863TIP3 OH246195 7.082 9.404 1.072 -0.5115 0.0604 0.1156 +44863TIP3 H146196 7.059 9.365 1.157 0.6442 -1.2710 -0.1495 +44863TIP3 H246197 7.095 9.329 1.014 -0.2883 0.9248 -0.9743 +44864TIP3 OH246198 9.277 9.324 22.850 0.3991 0.0321 -0.4138 +44864TIP3 H146199 9.262 9.378 22.927 -0.0788 0.2943 -0.6902 +44864TIP3 H246200 9.287 9.386 22.778 -1.9942 -0.2368 -1.0685 +44865TIP3 OH246201 5.049 9.136 22.650 -0.5229 0.4483 -0.5565 +44865TIP3 H146202 5.119 9.136 22.715 -1.9920 0.9302 1.0976 +44865TIP3 H246203 5.055 9.221 22.607 -0.2395 0.5699 -0.2744 +44866TIP3 OH246204 9.799 10.262 23.480 0.5943 -0.2491 0.2480 +44866TIP3 H146205 9.741 10.338 23.487 2.1733 1.0411 -0.1699 +44866TIP3 H246206 9.795 10.221 23.567 0.1630 0.6364 0.6624 +44867TIP3 OH246207 6.166 1.686 21.473 -0.0800 0.5848 0.2291 +44867TIP3 H146208 6.085 1.635 21.466 0.1162 0.3385 -0.2611 +44867TIP3 H246209 6.212 1.648 21.548 0.6210 -0.7649 -0.8329 +44868TIP3 OH246210 8.877 1.408 20.255 0.0819 0.4223 0.1835 +44868TIP3 H146211 8.916 1.323 20.234 -1.2715 0.0244 -0.9111 +44868TIP3 H246212 8.866 1.451 20.170 -1.2210 0.7717 0.5058 +44869TIP3 OH246213 9.176 4.505 3.857 -0.7767 0.1941 0.7694 +44869TIP3 H146214 9.245 4.565 3.829 -0.8509 1.6537 3.3620 +44869TIP3 H246215 9.221 4.444 3.917 -1.5291 0.5923 1.7630 +44870TIP3 OH246216 9.866 7.396 20.904 -0.0117 0.0928 0.4135 +44870TIP3 H146217 9.842 7.356 20.820 -2.9585 1.0585 0.6802 +44870TIP3 H246218 9.846 7.489 20.893 -1.6861 0.0741 2.4952 +44871TIP3 OH246219 6.692 4.413 22.870 -0.0757 0.4776 0.0517 +44871TIP3 H146220 6.775 4.367 22.873 0.7019 1.5458 -2.3184 +44871TIP3 H246221 6.636 4.358 22.816 -0.7596 0.0446 1.1657 +44872TIP3 OH246222 1.210 6.683 23.251 0.4029 0.3539 -0.0860 +44872TIP3 H146223 1.246 6.601 23.285 -0.9901 -0.1118 0.3250 +44872TIP3 H246224 1.276 6.714 23.189 0.8215 -1.2296 -0.4713 +44873TIP3 OH246225 8.777 8.563 1.939 -0.0749 -0.1727 -0.3179 +44873TIP3 H146226 8.688 8.584 1.964 -0.1060 -0.0225 -0.5526 +44873TIP3 H246227 8.830 8.588 2.014 -0.4604 -2.4101 0.7764 +44874TIP3 OH246228 10.835 7.613 22.662 -0.1863 0.2116 0.3615 +44874TIP3 H146229 10.813 7.565 22.582 -1.5440 -1.5106 1.6900 +44874TIP3 H246230 10.800 7.701 22.647 0.7041 0.3205 -1.3938 +44875TIP3 OH246231 8.834 7.517 21.379 -0.0695 0.2163 0.3149 +44875TIP3 H146232 8.758 7.539 21.325 -0.0562 0.0637 0.2335 +44875TIP3 H246233 8.836 7.422 21.380 0.0768 0.2196 0.3800 +44876TIP3 OH246234 10.338 4.879 0.415 -0.4987 -0.2598 -0.1202 +44876TIP3 H146235 10.273 4.838 0.473 -2.0193 -0.0119 -1.5703 +44876TIP3 H246236 10.333 4.829 0.334 -0.2325 0.9419 -0.9003 +44877TIP3 OH246237 9.745 9.405 21.037 0.3705 -0.2971 -0.4934 +44877TIP3 H146238 9.806 9.476 21.016 1.7544 -1.5316 -0.7900 +44877TIP3 H246239 9.762 9.386 21.129 -0.6863 0.3627 -0.1367 +44878TIP3 OH246240 10.349 10.301 22.986 0.0280 0.3715 -0.0435 +44878TIP3 H146241 10.260 10.310 22.951 0.3786 2.4218 -0.5241 +44878TIP3 H246242 10.401 10.268 22.913 -0.0367 0.7615 -0.2714 +44879TIP3 OH246243 11.071 3.884 0.495 0.4651 0.0291 -0.4750 +44879TIP3 H146244 11.105 3.802 0.461 -0.5857 -1.2292 1.3288 +44879TIP3 H246245 11.086 3.879 0.590 -0.3592 1.5615 -0.2278 +44880TIP3 OH246246 7.260 4.060 19.713 0.6358 -0.2713 -0.8050 +44880TIP3 H146247 7.345 4.094 19.738 -0.3866 1.1951 0.8898 +44880TIP3 H246248 7.224 4.126 19.654 0.3789 -0.5534 -0.9692 +44881TIP3 OH246249 10.203 9.072 20.274 0.0446 0.4119 -0.2463 +44881TIP3 H146250 10.151 9.106 20.202 -0.5808 -0.6186 -0.3042 +44881TIP3 H246251 10.156 8.994 20.304 0.7005 0.3757 0.7705 +44882TIP3 OH246252 3.853 4.785 2.846 0.1505 0.1340 0.3311 +44882TIP3 H146253 3.904 4.722 2.896 -0.4354 -1.2411 -0.7544 +44882TIP3 H246254 3.833 4.741 2.764 -0.8707 1.4804 -0.1889 +44883TIP3 OH246255 3.486 8.965 2.077 0.8552 -0.5291 0.4262 +44883TIP3 H146256 3.553 8.999 2.137 -0.2711 -1.8466 2.5491 +44883TIP3 H246257 3.405 9.009 2.105 0.4674 -0.4373 -0.7962 +44884TIP3 OH246258 11.546 6.850 20.883 -0.2399 -0.1115 0.4626 +44884TIP3 H146259 11.639 6.847 20.861 -0.2270 -0.1547 0.5244 +44884TIP3 H246260 11.505 6.788 20.823 -0.3429 0.5066 -0.1192 +44885TIP3 OH246261 3.203 8.805 20.334 0.2233 0.2924 -0.5524 +44885TIP3 H146262 3.124 8.856 20.351 0.2388 0.4339 -0.9101 +44885TIP3 H246263 3.192 8.726 20.388 -0.6393 -0.1607 -1.3657 +44886TIP3 OH246264 9.350 4.805 3.344 0.3321 -0.0896 0.2923 +44886TIP3 H146265 9.434 4.850 3.332 0.6329 -0.1574 1.9108 +44886TIP3 H246266 9.284 4.869 3.318 0.8405 0.4435 0.2968 +44887TIP3 OH246267 0.460 5.673 3.070 0.2614 -0.6837 0.5060 +44887TIP3 H146268 0.431 5.699 2.983 -0.5289 0.1331 1.0022 +44887TIP3 H246269 0.486 5.581 3.060 -1.0371 -0.9820 -0.3067 +44888TIP3 OH246270 2.459 10.433 3.383 -0.0728 -0.1413 -0.1517 +44888TIP3 H146271 2.442 10.422 3.476 0.0041 -0.4131 -0.1701 +44888TIP3 H246272 2.448 10.345 3.345 1.1632 -0.2974 -0.1979 +44889TIP3 OH246273 1.165 0.525 21.886 0.0369 0.1972 -0.0370 +44889TIP3 H146274 1.135 0.616 21.892 0.5775 0.4274 -0.7077 +44889TIP3 H246275 1.107 0.477 21.945 0.0286 1.0445 0.6788 +44890TIP3 OH246276 3.291 10.619 2.618 0.3162 -0.4648 -0.3361 +44890TIP3 H146277 3.310 10.528 2.592 -1.3587 -0.2339 -2.8165 +44890TIP3 H246278 3.197 10.628 2.601 0.3104 1.5404 0.5792 +44891TIP3 OH246279 4.393 8.249 1.652 0.0247 -0.0134 0.4007 +44891TIP3 H146280 4.434 8.283 1.572 1.6076 -0.0330 1.1541 +44891TIP3 H246281 4.305 8.287 1.652 0.6741 1.5887 -0.3510 +44892TIP3 OH246282 5.845 8.398 3.161 0.3900 0.0525 -0.0204 +44892TIP3 H146283 5.759 8.438 3.147 0.4173 0.6816 1.4069 +44892TIP3 H246284 5.826 8.316 3.207 0.5136 -0.1846 -0.3881 +44893TIP3 OH246285 10.732 2.642 21.346 0.2373 -0.4827 -0.1963 +44893TIP3 H146286 10.809 2.697 21.346 0.3802 -0.6445 -1.4770 +44893TIP3 H246287 10.665 2.694 21.390 0.6506 0.2888 -0.4639 +44894TIP3 OH246288 6.423 6.925 0.890 -0.6099 -0.3269 -0.1343 +44894TIP3 H146289 6.374 6.881 0.820 -0.9607 -0.6221 0.2814 +44894TIP3 H246290 6.409 6.868 0.967 -0.2453 -0.0031 0.1728 +44895TIP3 OH246291 6.593 5.050 3.980 0.6247 0.3482 0.8434 +44895TIP3 H146292 6.664 5.010 3.931 1.1481 1.3350 0.7796 +44895TIP3 H246293 6.549 5.107 3.917 0.6686 0.8419 1.2491 +44896TIP3 OH246294 11.556 1.683 0.391 0.1174 0.1138 0.2381 +44896TIP3 H146295 11.559 1.776 0.415 0.2832 1.0451 -2.9234 +44896TIP3 H246296 11.647 1.655 0.393 0.0775 0.0085 1.0906 +44897TIP3 OH246297 5.882 2.375 19.963 -0.1503 0.4297 0.8195 +44897TIP3 H146298 5.886 2.302 20.025 -1.8940 0.6269 1.2150 +44897TIP3 H246299 5.861 2.335 19.879 -1.8516 0.4883 1.1767 +44898TIP3 OH246300 9.017 9.579 23.211 -0.2526 0.3495 -0.6109 +44898TIP3 H146301 9.006 9.495 23.254 0.3847 -0.1703 -1.4208 +44898TIP3 H246302 8.981 9.643 23.272 -0.7178 -0.5059 0.0249 +44899TIP3 OH246303 1.483 0.597 20.332 -0.0970 0.3557 0.2618 +44899TIP3 H146304 1.461 0.689 20.318 -1.3197 0.0598 0.0916 +44899TIP3 H246305 1.420 0.567 20.398 -0.1746 -0.5315 -0.2000 +44900TIP3 OH246306 5.951 10.537 23.141 -0.3112 0.5555 -0.1052 +44900TIP3 H146307 5.951 10.454 23.094 -1.6726 0.0568 0.7400 +44900TIP3 H246308 6.043 10.562 23.145 0.2666 -1.5522 0.7512 +44901TIP3 OH246309 8.391 11.615 1.481 0.2069 -0.2019 0.7682 +44901TIP3 H146310 8.477 11.656 1.492 -0.2595 0.5005 1.9379 +44901TIP3 H246311 8.402 11.556 1.406 1.3469 0.8146 0.1038 +44902TIP3 OH246312 9.109 10.176 21.672 0.4465 -0.0174 -0.0254 +44902TIP3 H146313 9.146 10.243 21.614 -0.1453 0.5098 0.1964 +44902TIP3 H246314 9.042 10.222 21.722 0.1015 -0.7610 0.2034 +44903TIP3 OH246315 11.438 4.952 20.144 -0.7644 -0.6277 -0.2693 +44903TIP3 H146316 11.380 4.896 20.195 0.5853 -1.4896 0.3641 +44903TIP3 H246317 11.422 5.040 20.178 -1.2352 -0.9350 0.3256 +44904TIP3 OH246318 8.871 4.407 2.014 0.1157 0.3695 0.3965 +44904TIP3 H146319 8.820 4.469 1.961 1.1591 0.7805 -0.1420 +44904TIP3 H246320 8.867 4.443 2.102 -1.1368 -0.0049 0.5232 +44905TIP3 OH246321 11.316 8.306 4.404 1.0942 0.1871 -0.1160 +44905TIP3 H146322 11.283 8.283 4.491 0.6596 0.7736 -0.1163 +44905TIP3 H246323 11.401 8.261 4.398 0.2375 -1.4841 -0.1968 +44906TIP3 OH246324 8.002 10.920 22.090 0.1200 -0.7248 0.2591 +44906TIP3 H146325 7.962 10.994 22.044 -0.4836 -1.2696 -0.1096 +44906TIP3 H246326 7.931 10.882 22.142 0.7738 -0.1710 1.6111 +44907TIP3 OH246327 10.289 5.604 19.852 0.6440 -0.2128 0.6245 +44907TIP3 H146328 10.332 5.581 19.769 -1.0121 -2.2137 0.2440 +44907TIP3 H246329 10.269 5.520 19.893 2.3015 0.7246 3.6219 +44908TIP3 OH246330 3.891 1.060 2.459 -0.0980 0.5379 -0.0979 +44908TIP3 H146331 3.816 1.013 2.423 -0.2689 0.0483 0.8640 +44908TIP3 H246332 3.873 1.152 2.440 -0.3551 0.3321 -0.9115 +44909TIP3 OH246333 10.636 7.153 21.322 0.1317 0.4327 0.6740 +44909TIP3 H146334 10.696 7.129 21.251 0.7223 0.7216 1.0727 +44909TIP3 H246335 10.549 7.142 21.284 0.4361 0.1049 0.0596 +44910TIP3 OH246336 3.020 9.180 1.932 0.0064 -0.6449 -0.3143 +44910TIP3 H146337 2.980 9.128 1.862 1.2444 -1.4661 -0.4473 +44910TIP3 H246338 3.114 9.176 1.914 0.4905 -1.8788 2.0610 +44911TIP3 OH246339 9.862 8.171 1.947 -0.1622 -0.1894 -0.0589 +44911TIP3 H146340 9.916 8.174 1.868 -0.3349 1.9485 -0.1585 +44911TIP3 H246341 9.780 8.214 1.922 -0.2876 0.3534 1.2234 +44912TIP3 OH246342 7.481 4.188 3.110 -0.3242 -0.8457 0.6900 +44912TIP3 H146343 7.542 4.114 3.116 1.2043 0.3477 0.4126 +44912TIP3 H246344 7.519 4.244 3.042 -1.8077 -0.1131 0.4368 +44913TIP3 OH246345 1.654 3.368 3.636 -0.5176 -0.2692 1.1092 +44913TIP3 H146346 1.693 3.281 3.624 -1.6570 -0.6880 0.2486 +44913TIP3 H246347 1.572 3.352 3.683 -1.6314 0.1040 -0.6274 +44914TIP3 OH246348 2.323 1.719 21.725 0.3286 0.3600 0.0449 +44914TIP3 H146349 2.410 1.718 21.765 0.0749 -1.1517 0.6179 +44914TIP3 H246350 2.303 1.627 21.710 -0.8946 0.7354 -0.7151 +44915TIP3 OH246351 9.268 6.637 0.989 -0.3141 -0.4089 0.6610 +44915TIP3 H146352 9.214 6.576 0.938 0.0159 -1.6105 1.6883 +44915TIP3 H246353 9.209 6.672 1.055 -0.3106 -0.2026 0.5560 +44916TIP3 OH246354 10.639 9.801 1.218 -0.0057 -0.0200 -0.4006 +44916TIP3 H146355 10.545 9.785 1.234 0.4950 -0.3929 2.9779 +44916TIP3 H246356 10.641 9.879 1.163 -2.2859 -0.0166 -0.5974 +44917TIP3 OH246357 6.965 4.660 3.516 0.3124 -0.0201 0.0096 +44917TIP3 H146358 6.988 4.568 3.525 1.7558 0.3972 0.8544 +44917TIP3 H246359 6.908 4.677 3.591 -0.5663 -0.3811 -0.5564 +44918TIP3 OH246360 8.935 5.436 22.765 0.2400 0.0734 0.0975 +44918TIP3 H146361 9.029 5.441 22.783 0.1091 0.1221 0.8287 +44918TIP3 H246362 8.895 5.489 22.834 -0.2850 0.6301 -0.6260 +44919TIP3 OH246363 6.526 9.382 0.046 0.4918 0.7719 0.4305 +44919TIP3 H146364 6.434 9.402 0.062 0.1387 0.9258 -1.5929 +44919TIP3 H246365 6.546 9.311 0.107 -1.4002 -0.3174 -0.1261 +44920TIP3 OH246366 6.999 4.284 1.923 0.0899 -0.2652 0.4222 +44920TIP3 H146367 6.930 4.218 1.923 1.2476 -1.5149 -0.0054 +44920TIP3 H246368 7.039 4.278 2.010 1.1171 -1.1581 -0.0862 +44921TIP3 OH246369 11.076 11.468 1.147 -0.1082 -0.6460 -0.1724 +44921TIP3 H146370 11.137 11.501 1.081 -0.5713 0.6918 0.0356 +44921TIP3 H246371 11.004 11.430 1.097 -0.3532 0.1645 -0.4476 +44922TIP3 OH246372 0.653 7.065 21.727 0.3966 -0.0599 0.0808 +44922TIP3 H146373 0.691 7.149 21.751 2.1745 -1.3595 2.2573 +44922TIP3 H246374 0.705 7.037 21.651 1.6498 -0.3249 0.9928 +44923TIP3 OH246375 2.758 1.662 1.878 -0.3387 -0.7679 0.1862 +44923TIP3 H146376 2.718 1.749 1.891 0.3149 -0.5737 0.9953 +44923TIP3 H246377 2.733 1.637 1.790 -0.3055 0.3779 -0.1651 +44924TIP3 OH246378 0.648 3.886 4.332 -0.2155 -0.2023 0.5348 +44924TIP3 H146379 0.718 3.898 4.267 -1.1523 0.8461 -0.3070 +44924TIP3 H246380 0.690 3.906 4.416 0.5043 0.4471 0.0369 +44925TIP3 OH246381 3.073 0.628 0.156 0.0621 -0.0791 0.1943 +44925TIP3 H146382 3.137 0.570 0.115 -0.3331 1.7837 -3.5094 +44925TIP3 H246383 3.121 0.710 0.171 -0.7951 0.5260 -0.2525 +44926TIP3 OH246384 6.090 0.457 2.351 -0.5120 0.5809 -0.0285 +44926TIP3 H146385 6.125 0.385 2.403 -0.1359 0.8593 0.1158 +44926TIP3 H246386 6.168 0.509 2.328 -0.6570 0.4228 -0.9330 +44927TIP3 OH246387 0.486 5.735 21.354 -0.7078 0.0668 0.8733 +44927TIP3 H146388 0.555 5.671 21.368 -0.0452 0.6458 0.3128 +44927TIP3 H246389 0.496 5.762 21.263 0.3250 2.4096 1.5862 +44928TIP3 OH246390 7.405 4.755 0.346 0.3682 -0.3027 0.2736 +44928TIP3 H146391 7.447 4.671 0.360 -0.0807 -0.6301 -0.3127 +44928TIP3 H246392 7.456 4.817 0.399 0.6486 -0.9506 0.7612 +44929TIP3 OH246393 6.098 10.505 1.716 -0.5559 -0.3966 0.3125 +44929TIP3 H146394 6.054 10.503 1.631 -1.4437 0.0691 0.7466 +44929TIP3 H246395 6.104 10.413 1.742 1.0533 -0.6828 -0.8951 +44930TIP3 OH246396 5.679 1.174 21.655 0.1275 0.4703 0.0896 +44930TIP3 H146397 5.695 1.269 21.654 -0.6331 0.6089 0.0860 +44930TIP3 H246398 5.602 1.164 21.711 0.3288 -0.1695 0.2546 +44931TIP3 OH246399 1.395 3.150 19.595 -0.0771 -0.2716 -0.0739 +44931TIP3 H146400 1.438 3.151 19.681 -0.4621 1.5172 0.1573 +44931TIP3 H246401 1.309 3.111 19.612 0.1385 -0.6327 0.1986 +44932TIP3 OH246402 3.222 0.242 2.575 0.7903 0.1197 -0.4064 +44932TIP3 H146403 3.145 0.227 2.520 0.3765 0.8451 -0.0479 +44932TIP3 H246404 3.229 0.338 2.580 2.2560 0.0854 -1.1736 +44933TIP3 OH246405 3.952 1.848 21.638 -0.4095 0.6316 0.1490 +44933TIP3 H146406 3.949 1.753 21.628 -1.4613 0.7523 -0.8704 +44933TIP3 H246407 4.005 1.878 21.564 0.2404 0.8292 0.6795 +44934TIP3 OH246408 4.839 5.379 3.257 0.3611 -0.2908 0.3080 +44934TIP3 H146409 4.760 5.424 3.289 0.5179 0.4328 -0.2854 +44934TIP3 H246410 4.857 5.313 3.323 -1.0033 -0.7783 0.2392 +44935TIP3 OH246411 8.736 10.071 2.545 -0.6738 0.1092 0.0071 +44935TIP3 H146412 8.643 10.076 2.522 -0.9949 -0.8359 1.0080 +44935TIP3 H246413 8.772 10.005 2.487 -0.5141 0.8015 -0.6953 +44936TIP3 OH246414 11.318 2.073 2.156 0.5217 -0.3539 0.3301 +44936TIP3 H146415 11.299 2.080 2.063 -0.9535 -0.0360 0.6309 +44936TIP3 H246416 11.257 2.007 2.189 0.1461 0.4223 1.2748 +44937TIP3 OH246417 6.585 8.023 21.868 0.1813 0.0080 -0.1314 +44937TIP3 H146418 6.585 7.982 21.781 1.9947 -0.0628 -0.1440 +44937TIP3 H246419 6.650 8.093 21.860 1.1736 -0.6792 1.4498 +44938TIP3 OH246420 10.658 4.893 3.512 -0.3696 -0.5389 -0.0856 +44938TIP3 H146421 10.648 4.988 3.508 -0.0747 -0.5048 -0.0365 +44938TIP3 H246422 10.745 4.876 3.477 -1.0130 -0.9285 -1.5804 +44939TIP3 OH246423 3.872 3.660 3.684 -0.8172 0.4910 -0.0102 +44939TIP3 H146424 3.946 3.627 3.633 -1.8714 -0.6137 -0.8611 +44939TIP3 H246425 3.882 3.619 3.770 -0.3857 0.4445 -0.0789 +44940TIP3 OH246426 10.096 0.996 20.869 0.1875 -0.2346 -0.2530 +44940TIP3 H146427 10.109 0.972 20.777 -1.6989 -0.5800 -0.4733 +44940TIP3 H246428 10.001 0.993 20.881 0.3902 -0.0691 1.6826 +44941TIP3 OH246429 2.535 2.429 2.883 0.0225 0.7321 -0.2236 +44941TIP3 H146430 2.449 2.390 2.899 0.2949 -0.1960 -0.9450 +44941TIP3 H246431 2.534 2.511 2.933 -0.8411 0.1621 0.7374 +44942TIP3 OH246432 2.613 11.273 21.011 0.0376 -0.2322 -0.3184 +44942TIP3 H146433 2.595 11.187 21.051 -0.9886 -0.4205 -1.1249 +44942TIP3 H246434 2.699 11.263 20.970 0.0992 -0.7485 -0.0757 +44943TIP3 OH246435 11.474 5.411 2.470 -0.0956 0.0396 -0.0297 +44943TIP3 H146436 11.495 5.318 2.464 -0.1231 -0.0407 0.9196 +44943TIP3 H246437 11.434 5.421 2.556 1.9983 1.3042 0.8808 +44944TIP3 OH246438 11.355 11.068 2.107 -0.5550 0.0112 0.5106 +44944TIP3 H146439 11.269 11.109 2.119 -0.6739 0.0604 -0.4607 +44944TIP3 H246440 11.340 10.976 2.128 -1.2671 -0.3177 -1.3056 +44945TIP3 OH246441 9.354 1.162 22.187 -0.4834 -0.0798 -0.5361 +44945TIP3 H146442 9.431 1.109 22.166 -0.5302 -0.1232 -0.5992 +44945TIP3 H246443 9.389 1.246 22.213 -0.4526 0.6538 -2.7034 +44946TIP3 OH246444 2.488 1.528 22.639 0.3072 -0.2256 0.0577 +44946TIP3 H146445 2.572 1.547 22.681 0.5456 -0.6824 -0.2119 +44946TIP3 H246446 2.510 1.503 22.550 -0.2371 1.3265 -0.5539 +44947TIP3 OH246447 1.345 1.611 3.605 0.3016 -0.4662 -0.2533 +44947TIP3 H146448 1.369 1.664 3.529 1.8529 0.3136 0.7447 +44947TIP3 H246449 1.276 1.661 3.648 1.0102 0.2324 0.0889 +44948TIP3 OH246450 11.347 4.334 19.784 0.5427 -0.2231 0.2079 +44948TIP3 H146451 11.274 4.371 19.733 -0.3180 -1.4247 0.5048 +44948TIP3 H246452 11.343 4.240 19.766 0.1932 -0.7040 2.4819 +44949TIP3 OH246453 10.420 9.615 19.928 -0.2785 0.4323 0.4501 +44949TIP3 H146454 10.391 9.704 19.947 0.3289 0.7965 -0.2385 +44949TIP3 H246455 10.445 9.579 20.013 2.2174 1.9385 0.4431 +44950TIP3 OH246456 10.479 0.007 1.064 0.5053 -0.0291 -0.5404 +44950TIP3 H146457 10.483 -0.077 1.109 -1.4094 -0.0986 -0.3900 +44950TIP3 H246458 10.469 0.072 1.134 -1.7506 -0.0729 -0.7315 +44951TIP3 OH246459 0.758 6.530 21.283 0.0550 -0.1062 0.3288 +44951TIP3 H146460 0.765 6.481 21.365 0.7877 0.7228 0.7832 +44951TIP3 H246461 0.827 6.493 21.228 -0.3320 -0.5535 0.1376 +44952TIP3 OH246462 5.680 3.133 3.411 -0.5697 0.0855 -0.8162 +44952TIP3 H146463 5.748 3.192 3.382 0.1343 -0.6126 -0.6176 +44952TIP3 H246464 5.713 3.046 3.391 -1.1665 -0.2891 -0.2342 +44953TIP3 OH246465 7.110 6.310 3.418 -0.1933 0.2823 -0.1781 +44953TIP3 H146466 7.191 6.263 3.436 -0.3233 -0.1620 -0.7194 +44953TIP3 H246467 7.065 6.312 3.502 1.2864 2.3597 0.6454 +44954TIP3 OH246468 7.021 4.799 21.371 0.4395 -0.1883 0.3484 +44954TIP3 H146469 7.110 4.774 21.393 1.1356 0.8295 -1.1357 +44954TIP3 H246470 7.030 4.862 21.300 -1.4740 -0.2323 -0.0080 +44955TIP3 OH246471 3.740 10.677 23.202 -0.4606 -0.0149 0.1633 +44955TIP3 H146472 3.796 10.751 23.228 -0.2335 0.0303 -0.4261 +44955TIP3 H246473 3.677 10.716 23.141 -0.6273 -0.2181 0.2068 +44956TIP3 OH246474 7.302 3.158 21.737 0.5671 0.4012 -0.8362 +44956TIP3 H146475 7.225 3.198 21.777 0.1050 -1.6024 0.3998 +44956TIP3 H246476 7.290 3.173 21.643 -2.4071 -1.5190 -0.8814 +44957TIP3 OH246477 9.902 11.061 0.437 -0.2329 0.9104 -0.7678 +44957TIP3 H146478 9.867 11.122 0.502 1.3850 1.9351 -0.7815 +44957TIP3 H246479 9.995 11.054 0.459 -0.5639 -2.7132 0.0971 +44958TIP3 OH246480 8.985 5.350 2.596 0.0601 0.0360 0.2875 +44958TIP3 H146481 8.949 5.267 2.626 -3.5444 0.3471 -2.5585 +44958TIP3 H246482 9.001 5.337 2.502 1.3098 2.0172 0.1576 +44959TIP3 OH246483 6.100 3.607 3.100 -0.3007 -0.3038 0.1639 +44959TIP3 H146484 6.065 3.675 3.157 -2.1097 -0.9460 -0.1277 +44959TIP3 H246485 6.086 3.526 3.147 -1.9871 -0.8643 -1.1888 +44960TIP3 OH246486 3.785 9.651 1.711 -0.0256 0.5861 0.1480 +44960TIP3 H146487 3.719 9.688 1.771 1.0745 2.0233 0.5086 +44960TIP3 H246488 3.803 9.564 1.748 -0.2470 0.9768 1.2260 +44961TIP3 OH246489 7.975 11.066 20.210 0.1749 -0.4471 0.4377 +44961TIP3 H146490 8.058 11.031 20.179 0.3441 0.7002 -0.4524 +44961TIP3 H246491 7.967 11.033 20.300 2.1623 0.3875 0.9578 +44962TIP3 OH246492 9.977 9.691 20.060 -0.0559 0.0188 0.0451 +44962TIP3 H146493 9.904 9.748 20.037 -0.1274 0.1464 0.5762 +44962TIP3 H246494 10.043 9.751 20.095 0.0948 -0.1615 0.0686 +44963TIP3 OH246495 5.189 2.661 21.882 0.2259 0.0281 0.3268 +44963TIP3 H146496 5.109 2.698 21.845 0.4552 -1.0920 -1.3886 +44963TIP3 H246497 5.258 2.689 21.822 0.8661 -0.4849 0.8161 +44964TIP3 OH246498 6.921 4.195 2.225 0.4730 0.2124 -0.5404 +44964TIP3 H146499 7.014 4.178 2.235 0.1316 -0.5185 2.0761 +44964TIP3 H246500 6.879 4.143 2.294 -1.8264 1.0062 -1.2384 +44965TIP3 OH246501 11.056 0.884 2.339 0.6724 -0.0938 0.8349 +44965TIP3 H146502 11.136 0.935 2.330 0.6310 -0.1473 0.1255 +44965TIP3 H246503 10.988 0.950 2.353 0.5528 0.1028 -0.5189 +44966TIP3 OH246504 9.989 4.126 3.306 -0.4656 0.5589 0.4613 +44966TIP3 H146505 9.924 4.084 3.362 -0.6084 0.4245 0.1955 +44966TIP3 H246506 9.962 4.218 3.302 -1.4231 0.2527 -0.7343 +44967TIP3 OH246507 1.573 11.685 0.496 -0.1102 -0.3076 -0.0112 +44967TIP3 H146508 1.494 11.654 0.454 1.0440 -2.5308 -0.6910 +44967TIP3 H246509 1.590 11.621 0.566 0.5114 0.7400 0.8300 +44968TIP3 OH246510 11.360 6.757 3.339 0.1729 -0.4405 -0.0200 +44968TIP3 H146511 11.438 6.812 3.350 -0.9474 0.9958 1.0542 +44968TIP3 H246512 11.346 6.719 3.426 -0.8867 0.0996 0.0532 +44969TIP3 OH246513 5.666 8.553 18.709 0.2648 0.1046 -0.4485 +44969TIP3 H146514 5.627 8.532 18.624 -0.5234 -1.1113 0.1790 +44969TIP3 H246515 5.709 8.471 18.736 0.7172 0.5517 0.2113 +44970TIP3 OH246516 0.801 9.471 1.455 -0.0534 -0.2098 -0.1866 +44970TIP3 H146517 0.857 9.432 1.388 1.2227 -0.3458 0.9410 +44970TIP3 H246518 0.802 9.565 1.435 1.3788 -0.0848 0.3871 +44971TIP3 OH246519 1.895 8.538 1.553 -0.0380 0.3996 0.2822 +44971TIP3 H146520 1.893 8.571 1.642 -0.4337 1.0852 0.0207 +44971TIP3 H246521 1.937 8.607 1.502 2.4271 -0.9289 0.3113 +44972TIP3 OH246522 8.417 6.080 1.731 0.1163 0.3030 -0.3562 +44972TIP3 H146523 8.404 6.097 1.824 -0.1298 -0.4208 -0.2598 +44972TIP3 H246524 8.329 6.073 1.695 0.2074 -0.7419 -0.3970 +44973TIP3 OH246525 7.047 11.185 3.855 0.5853 -0.5585 -0.3276 +44973TIP3 H146526 7.092 11.197 3.772 1.0076 -0.3682 -0.0700 +44973TIP3 H246527 7.117 11.169 3.919 0.2309 -1.3580 -0.1255 +44974TIP3 OH246528 0.904 11.016 1.926 -0.5559 0.4203 -0.0568 +44974TIP3 H146529 0.914 11.028 2.021 0.4714 0.4374 -0.1499 +44974TIP3 H246530 0.906 11.105 1.891 -0.8966 0.4119 -0.0987 +44975TIP3 OH246531 10.218 3.599 3.550 0.5932 -0.3886 0.2702 +44975TIP3 H146532 10.214 3.595 3.646 -1.8231 -1.5239 0.1930 +44975TIP3 H246533 10.219 3.508 3.522 -2.6785 -0.2286 -0.7730 +44976TIP3 OH246534 4.014 6.913 20.688 0.2830 -0.6340 -0.2593 +44976TIP3 H146535 4.011 6.971 20.611 1.1610 -0.6766 -0.3397 +44976TIP3 H246536 4.065 6.962 20.753 -0.3288 -0.6606 0.2464 +44977TIP3 OH246537 6.002 8.661 3.470 -0.0116 -0.1234 -0.1725 +44977TIP3 H146538 5.936 8.692 3.408 -3.4107 -3.0816 1.6125 +44977TIP3 H246539 6.053 8.739 3.491 -0.7594 1.6678 -4.0966 +44978TIP3 OH246540 8.561 4.657 4.627 -0.8075 -0.2337 0.3939 +44978TIP3 H146541 8.500 4.620 4.563 0.1082 -0.5508 -0.3112 +44978TIP3 H246542 8.640 4.676 4.576 -0.2024 -0.1338 1.3559 +44979TIP3 OH246543 10.326 0.617 23.230 -0.2264 0.0621 -0.2631 +44979TIP3 H146544 10.372 0.682 23.283 0.1025 0.5008 -1.0761 +44979TIP3 H246545 10.250 0.593 23.283 0.2428 0.2855 0.5295 +44980TIP3 OH246546 3.684 11.498 0.642 -0.0801 0.4175 0.2012 +44980TIP3 H146547 3.770 11.535 0.623 -0.4071 1.7967 1.2853 +44980TIP3 H246548 3.629 11.524 0.568 0.0139 1.0256 0.3413 +44981TIP3 OH246549 2.690 6.108 3.864 0.6791 0.0533 -0.0272 +44981TIP3 H146550 2.742 6.182 3.834 0.1553 0.8241 0.9251 +44981TIP3 H246551 2.599 6.133 3.848 0.5490 -1.2891 -1.6948 +44982TIP3 OH246552 9.407 8.123 21.078 0.0314 0.4494 -0.0669 +44982TIP3 H146553 9.326 8.112 21.028 -0.7453 1.8006 0.8393 +44982TIP3 H246554 9.413 8.044 21.132 -0.3626 0.0886 -0.5405 +44983TIP3 OH246555 9.854 4.499 21.172 0.1177 0.0357 0.0600 +44983TIP3 H146556 9.768 4.485 21.131 -0.9172 0.6414 1.8976 +44983TIP3 H246557 9.867 4.421 21.226 0.5020 0.1539 0.1380 +44984TIP3 OH246558 1.208 9.199 0.564 -0.4444 -0.6082 -0.3142 +44984TIP3 H146559 1.257 9.161 0.637 0.5158 0.6851 -0.2330 +44984TIP3 H246560 1.132 9.241 0.606 1.3061 2.1830 0.3604 +44985TIP3 OH246561 7.047 4.635 4.239 0.1349 0.4362 0.1176 +44985TIP3 H146562 7.021 4.563 4.298 -0.4261 0.2318 -0.3658 +44985TIP3 H246563 6.969 4.690 4.234 -0.6139 -0.7298 -2.1773 +44986TIP3 OH246564 1.403 5.316 3.159 -0.1355 -0.3659 -0.2288 +44986TIP3 H146565 1.348 5.311 3.237 -0.5380 1.2753 -0.3645 +44986TIP3 H246566 1.357 5.265 3.093 -0.1991 -1.0905 0.3619 +44987TIP3 OH246567 6.118 9.232 23.014 0.1989 0.3978 0.6194 +44987TIP3 H146568 6.198 9.212 23.062 0.6185 -0.6909 -0.4825 +44987TIP3 H246569 6.117 9.328 23.008 1.0123 0.4593 1.3055 +44988TIP3 OH246570 10.672 5.046 22.581 -0.3285 -0.0411 0.4164 +44988TIP3 H146571 10.619 5.090 22.648 -0.3462 -0.1312 0.4619 +44988TIP3 H246572 10.674 4.954 22.609 4.1307 0.6347 3.3943 +44989TIP3 OH246573 0.308 6.108 23.040 -0.1958 0.2002 -0.4679 +44989TIP3 H146574 0.401 6.130 23.031 0.0063 -1.0192 -1.7355 +44989TIP3 H246575 0.301 6.020 23.002 -1.8217 0.1540 -0.1140 +44990TIP3 OH246576 8.138 11.405 0.703 -0.2669 -0.1450 -0.4062 +44990TIP3 H146577 8.060 11.460 0.712 1.1723 2.1461 -1.1462 +44990TIP3 H246578 8.209 11.467 0.689 2.0489 -2.0113 2.1736 +44991TIP3 OH246579 5.200 6.239 0.117 0.4704 -0.2700 -0.0083 +44991TIP3 H146580 5.161 6.184 0.050 -1.2207 0.3592 0.4193 +44991TIP3 H246581 5.194 6.187 0.197 1.0252 -0.3857 -0.0381 +44992TIP3 OH246582 8.726 10.481 4.200 0.2807 -0.6293 0.5067 +44992TIP3 H146583 8.740 10.410 4.138 -0.3461 -0.0043 -0.3879 +44992TIP3 H246584 8.745 10.443 4.286 -0.0587 -1.8780 0.0524 +44993TIP3 OH246585 6.037 2.457 20.845 -0.6159 -0.2504 0.1649 +44993TIP3 H146586 6.001 2.491 20.763 -0.1007 -1.4290 -0.5719 +44993TIP3 H246587 6.016 2.524 20.910 0.3719 1.4753 -1.2240 +44994TIP3 OH246588 10.181 0.274 1.651 0.2806 -0.0721 -0.5752 +44994TIP3 H146589 10.223 0.254 1.734 -0.2169 -1.0769 -0.5443 +44994TIP3 H246590 10.104 0.325 1.674 1.3630 1.6582 -0.6209 +44995TIP3 OH246591 8.019 6.902 1.580 -0.0103 -0.3423 0.0949 +44995TIP3 H146592 8.106 6.911 1.618 -0.3949 0.6617 0.8014 +44995TIP3 H246593 7.985 6.820 1.616 -0.7727 1.0553 2.8925 +44996TIP3 OH246594 9.835 4.527 3.803 0.4838 -0.2726 0.6568 +44996TIP3 H146595 9.880 4.455 3.847 2.5273 -0.1304 -1.0907 +44996TIP3 H246596 9.903 4.574 3.756 -0.9062 2.3899 1.1013 +44997TIP3 OH246597 6.189 5.308 19.859 0.0953 0.2376 0.6266 +44997TIP3 H146598 6.205 5.215 19.871 1.3529 -0.1752 -3.0294 +44997TIP3 H246599 6.259 5.351 19.909 0.9223 -0.8685 0.4489 +44998TIP3 OH246600 5.204 2.701 22.966 -0.0678 -0.2470 -0.4892 +44998TIP3 H146601 5.156 2.778 22.998 -0.9505 -1.2271 0.6487 +44998TIP3 H246602 5.265 2.680 23.037 0.6498 -0.2002 -1.0898 +44999TIP3 OH246603 7.437 3.488 0.055 -0.2946 0.4481 0.4142 +44999TIP3 H146604 7.373 3.466 -0.014 -0.0797 -2.3915 0.9944 +44999TIP3 H246605 7.520 3.453 0.022 0.1263 0.4785 1.4127 +45000TIP3 OH246606 6.448 3.513 1.418 0.2063 0.6801 -0.0971 +45000TIP3 H146607 6.445 3.605 1.445 1.0885 0.1397 2.0933 +45000TIP3 H246608 6.386 3.507 1.345 -1.0151 2.7097 0.6815 +45001TIP3 OH246609 9.636 6.661 4.076 0.0971 -0.0651 -0.4416 +45001TIP3 H146610 9.685 6.631 4.152 0.2365 -0.4565 -0.6836 +45001TIP3 H246611 9.652 6.755 4.073 -0.3918 0.0538 0.3545 +45002TIP3 OH246612 3.582 3.877 1.250 -0.4536 -0.0693 -0.0100 +45002TIP3 H146613 3.668 3.848 1.219 -0.3441 -1.6174 1.6019 +45002TIP3 H246614 3.522 3.855 1.179 0.1723 -0.9081 -0.2912 +45003TIP3 OH246615 6.692 9.127 22.610 0.1417 0.0646 0.8345 +45003TIP3 H146616 6.650 9.041 22.609 2.1572 -0.9904 0.7780 +45003TIP3 H246617 6.709 9.144 22.703 0.1010 0.2117 0.8144 +45004TIP3 OH246618 3.640 10.251 22.193 0.8898 -0.5568 -0.1583 +45004TIP3 H146619 3.589 10.233 22.114 1.8920 -2.1998 -0.4826 +45004TIP3 H246620 3.705 10.181 22.196 1.4206 -0.0475 1.6747 +45005TIP3 OH246621 10.846 8.468 2.127 -0.7094 0.7120 -0.0400 +45005TIP3 H146622 10.862 8.404 2.197 -2.5663 -0.3179 -0.4897 +45005TIP3 H246623 10.759 8.503 2.146 -0.7497 1.2803 -1.1878 +45006TIP3 OH246624 2.525 1.071 18.744 0.3539 0.5475 0.5006 +45006TIP3 H146625 2.499 0.981 18.729 2.8066 -0.7543 3.1684 +45006TIP3 H246626 2.470 1.100 18.818 -0.0060 1.0745 0.0426 +45007TIP3 OH246627 1.936 10.878 2.815 0.2472 -0.1301 -0.1591 +45007TIP3 H146628 1.872 10.915 2.754 2.1125 1.2415 -1.4047 +45007TIP3 H246629 1.967 10.799 2.773 0.1142 -0.2538 -0.0288 +45008TIP3 OH246630 1.579 3.260 20.320 0.3014 -0.2550 -0.1942 +45008TIP3 H146631 1.535 3.187 20.364 1.9416 -0.7771 0.6468 +45008TIP3 H246632 1.536 3.338 20.356 1.2850 -0.6767 2.0798 +45009TIP3 OH246633 2.052 6.098 21.722 -0.6616 0.4794 -0.0480 +45009TIP3 H146634 2.055 6.091 21.818 -1.9110 -0.5310 -0.0552 +45009TIP3 H246635 1.990 6.168 21.705 -0.5239 0.5832 -0.1241 +45010TIP3 OH246636 0.653 8.212 2.111 0.4766 0.3390 0.2449 +45010TIP3 H146637 0.573 8.255 2.141 -0.5132 -2.2952 1.7359 +45010TIP3 H246638 0.711 8.215 2.188 1.0610 0.4843 -0.1936 +45011TIP3 OH246639 8.647 4.707 0.650 -0.3515 0.4844 -0.0792 +45011TIP3 H146640 8.708 4.777 0.629 0.3039 0.0070 0.1917 +45011TIP3 H246641 8.631 4.664 0.566 1.4289 -0.7549 0.1510 +45012TIP3 OH246642 9.950 0.115 22.962 0.4285 -0.6302 -0.3215 +45012TIP3 H146643 9.942 0.193 22.907 -1.9879 -0.3566 0.2774 +45012TIP3 H246644 10.002 0.142 23.037 2.2894 -0.5268 -1.5893 +45013TIP3 OH246645 4.443 10.194 22.176 -0.1429 -0.3601 0.7913 +45013TIP3 H146646 4.382 10.226 22.242 -2.1127 -0.8186 -0.7330 +45013TIP3 H246647 4.423 10.101 22.167 -1.0909 0.0057 -1.5827 +45014TIP3 OH246648 3.661 1.557 21.108 0.0026 0.7298 -0.1978 +45014TIP3 H146649 3.652 1.543 21.014 -0.1394 -0.8944 0.0303 +45014TIP3 H246650 3.674 1.469 21.144 -1.1005 1.1916 1.4314 +45015TIP3 OH246651 11.075 11.693 1.305 0.1380 0.1259 -0.0318 +45015TIP3 H146652 11.041 11.619 1.255 -0.0568 -0.0486 0.3565 +45015TIP3 H246653 11.028 11.690 1.389 -1.5119 1.9520 -0.7843 +45016TIP3 OH246654 1.387 9.092 2.813 0.9112 0.1321 0.3147 +45016TIP3 H146655 1.344 9.027 2.757 0.2426 0.3973 0.5136 +45016TIP3 H246656 1.388 9.172 2.760 0.9093 0.2024 0.4206 +45017TIP3 OH246657 10.499 10.201 2.839 0.3674 0.2428 -0.2030 +45017TIP3 H146658 10.559 10.253 2.785 1.4725 0.5249 1.2389 +45017TIP3 H246659 10.496 10.248 2.922 -0.9253 -0.4410 0.1500 +45018TIP3 OH246660 1.825 8.154 22.295 0.6279 0.5770 -0.6633 +45018TIP3 H146661 1.903 8.208 22.300 0.1968 1.2903 -1.3169 +45018TIP3 H246662 1.753 8.217 22.284 -0.1836 0.0050 1.1031 +45019TIP3 OH246663 6.430 0.247 20.005 -0.6354 -0.0396 0.4172 +45019TIP3 H146664 6.475 0.318 20.050 -2.0628 0.7395 0.6714 +45019TIP3 H246665 6.440 0.172 20.064 0.3625 0.0844 0.4314 +45020TIP3 OH246666 9.205 6.174 2.023 0.2578 -0.0666 0.4436 +45020TIP3 H146667 9.278 6.236 2.012 0.2721 0.0537 1.1779 +45020TIP3 H246668 9.175 6.188 2.113 -0.8755 0.1057 0.0656 +45021TIP3 OH246669 8.589 2.591 2.815 0.2061 -0.4001 -0.1286 +45021TIP3 H146670 8.514 2.649 2.801 -1.7183 -1.8975 2.8115 +45021TIP3 H246671 8.569 2.513 2.762 0.8948 0.1193 -1.1648 +45022TIP3 OH246672 0.358 4.763 0.243 0.2313 -0.7846 -0.2568 +45022TIP3 H146673 0.387 4.771 0.333 -0.1678 -0.4457 -0.1571 +45022TIP3 H246674 0.391 4.677 0.215 0.7179 -0.7087 0.0711 +45023TIP3 OH246675 8.524 0.137 2.058 -0.2866 -0.2094 -0.5228 +45023TIP3 H146676 8.515 0.089 1.976 1.4261 2.8870 -2.7290 +45023TIP3 H246677 8.618 0.134 2.076 -0.5433 -0.1427 0.9308 +45024TIP3 OH246678 8.311 6.157 1.997 -0.7395 -0.2973 0.4634 +45024TIP3 H146679 8.239 6.140 2.058 -1.2244 0.5873 0.1523 +45024TIP3 H246680 8.384 6.184 2.053 -1.1330 0.3489 0.6696 +45025TIP3 OH246681 1.034 6.061 1.638 -0.5510 -0.0322 0.0584 +45025TIP3 H146682 0.952 6.018 1.616 -0.0209 -0.0427 -2.1507 +45025TIP3 H246683 1.100 5.993 1.627 -0.0623 0.4572 -0.0760 +45026TIP3 OH246684 10.756 5.278 20.446 0.7340 -0.6392 -0.2555 +45026TIP3 H146685 10.699 5.205 20.467 0.4025 0.0966 1.5274 +45026TIP3 H246686 10.724 5.310 20.362 -0.7293 -0.9688 0.1550 +45027TIP3 OH246687 3.840 8.948 20.550 0.5873 -0.6765 -0.1221 +45027TIP3 H146688 3.851 8.901 20.633 -0.5861 -0.9349 -0.0989 +45027TIP3 H246689 3.892 8.899 20.487 1.5754 -0.4172 0.4712 +45028TIP3 OH246690 3.807 2.319 1.218 0.6477 -0.6651 -0.2705 +45028TIP3 H146691 3.745 2.392 1.225 0.3971 -0.7316 -1.6254 +45028TIP3 H246692 3.845 2.313 1.305 -0.9607 -0.3644 0.5013 +45029TIP3 OH246693 2.140 7.261 2.560 -0.5625 -0.0294 0.1620 +45029TIP3 H146694 2.112 7.294 2.646 -1.1109 -2.2041 0.8820 +45029TIP3 H246695 2.071 7.200 2.534 -0.7684 1.0959 -2.2161 +45030TIP3 OH246696 7.286 8.075 20.628 0.0684 -0.7799 -0.0501 +45030TIP3 H146697 7.381 8.084 20.627 0.0148 -0.2202 -0.4929 +45030TIP3 H246698 7.267 8.011 20.560 0.2198 -1.9722 0.9900 +45031TIP3 OH246699 6.694 0.596 22.627 -0.0103 0.6048 0.1984 +45031TIP3 H146700 6.632 0.559 22.690 0.0462 0.3286 0.0931 +45031TIP3 H246701 6.778 0.596 22.674 -0.3953 2.5780 0.9590 +45032TIP3 OH246702 7.332 11.498 2.752 -0.2299 -0.3977 0.4231 +45032TIP3 H146703 7.353 11.523 2.843 -0.3413 -0.4666 0.4674 +45032TIP3 H246704 7.365 11.408 2.745 -1.1863 -0.7810 0.7239 +45033TIP3 OH246705 6.047 10.779 22.369 0.0865 -0.2112 0.0122 +45033TIP3 H146706 6.106 10.795 22.443 1.0597 -0.2804 -0.7348 +45033TIP3 H246707 5.965 10.750 22.410 0.7493 -0.6922 1.0511 +45034TIP3 OH246708 8.187 9.769 21.154 0.2638 -0.2881 1.0516 +45034TIP3 H146709 8.206 9.676 21.161 -1.5096 -0.6299 1.8418 +45034TIP3 H246710 8.146 9.780 21.068 -3.0179 -0.9967 2.3714 +45035TIP3 OH246711 7.139 11.044 3.488 0.2582 0.4814 -0.5110 +45035TIP3 H146712 7.153 11.131 3.526 0.0754 0.1081 0.4262 +45035TIP3 H246713 7.150 10.984 3.561 -1.8284 -0.1452 -0.6714 +45036TIP3 OH246714 5.530 0.123 22.572 -0.3158 0.2837 0.4195 +45036TIP3 H146715 5.533 0.070 22.651 -2.1125 1.3737 1.2667 +45036TIP3 H246716 5.464 0.081 22.517 0.5485 -0.1670 -0.2912 +45037TIP3 OH246717 10.651 5.164 1.189 -0.1991 0.0044 -0.0872 +45037TIP3 H146718 10.626 5.087 1.240 0.1142 -0.9742 -1.3645 +45037TIP3 H246719 10.567 5.200 1.158 -0.3179 -0.1060 0.1043 +45038TIP3 OH246720 2.476 10.842 1.102 0.3256 0.1386 -0.2484 +45038TIP3 H146721 2.475 10.820 1.195 -0.2788 0.7585 -0.0980 +45038TIP3 H246722 2.531 10.919 1.096 1.3132 -0.5684 -0.5814 +45039TIP3 OH246723 2.103 2.608 3.200 -0.1264 0.5632 -0.2116 +45039TIP3 H146724 2.044 2.545 3.158 -0.1501 1.2579 -1.2545 +45039TIP3 H246725 2.183 2.558 3.217 -0.8778 -0.3050 0.9318 +45040TIP3 OH246726 1.756 2.476 21.726 0.5346 -0.1232 -0.0483 +45040TIP3 H146727 1.721 2.557 21.689 1.6960 -0.1266 -1.2240 +45040TIP3 H246728 1.745 2.486 21.821 2.2872 2.2216 0.0009 +45041TIP3 OH246729 1.995 6.709 21.439 -0.5643 0.0702 0.6279 +45041TIP3 H146730 1.952 6.792 21.415 0.1637 0.8658 1.9488 +45041TIP3 H246731 1.949 6.643 21.387 -1.6525 1.2082 0.0711 +45042TIP3 OH246732 7.247 4.184 21.712 -0.1206 0.1633 0.1077 +45042TIP3 H146733 7.158 4.192 21.676 0.2781 -1.5490 -1.4153 +45042TIP3 H246734 7.249 4.097 21.752 1.7721 -1.3394 -2.8985 +45043TIP3 OH246735 5.893 3.057 22.138 0.1115 -0.1550 0.0601 +45043TIP3 H146736 5.950 2.994 22.181 -0.4229 0.3828 1.6192 +45043TIP3 H246737 5.808 3.013 22.132 -0.1162 0.1982 0.6334 +45044TIP3 OH246738 2.457 11.685 21.020 -0.0003 -0.1011 -0.2853 +45044TIP3 H146739 2.544 11.653 20.999 -0.1589 0.2006 -1.5015 +45044TIP3 H246740 2.409 11.608 21.050 0.5250 -0.3691 -0.1347 +45045TIP3 OH246741 5.467 0.325 0.737 0.4487 -0.2960 0.4091 +45045TIP3 H146742 5.554 0.310 0.699 0.4576 0.7087 -0.0044 +45045TIP3 H246743 5.448 0.417 0.717 -1.0352 -0.6967 -0.1703 +45046TIP3 OH246744 3.374 0.593 23.082 0.3362 0.1396 0.2552 +45046TIP3 H146745 3.364 0.688 23.077 1.7860 0.3154 0.2592 +45046TIP3 H246746 3.328 0.560 23.006 -0.5714 0.8020 0.4978 +45047TIP3 OH246747 10.506 10.880 21.236 -0.3292 0.4304 0.3338 +45047TIP3 H146748 10.557 10.908 21.160 0.4531 -0.2915 0.5762 +45047TIP3 H246749 10.554 10.805 21.271 -2.2154 -1.0569 -0.1380 +45048TIP3 OH246750 2.971 11.654 2.707 -0.1585 -0.3126 -0.6926 +45048TIP3 H146751 2.883 11.649 2.744 -1.4953 1.8811 -3.2596 +45048TIP3 H246752 2.984 11.568 2.667 -0.2786 -1.3170 1.2913 +45049TIP3 OH246753 10.350 9.149 0.335 -0.1308 -0.1734 -0.3120 +45049TIP3 H146754 10.356 9.055 0.350 -0.9269 -0.2374 -0.3620 +45049TIP3 H246755 10.333 9.158 0.242 -0.1160 0.0129 -0.2978 +45050TIP3 OH246756 10.891 3.047 22.209 -0.2502 0.1943 0.5342 +45050TIP3 H146757 10.803 3.017 22.192 -0.5862 0.2829 1.9735 +45050TIP3 H246758 10.930 2.980 22.265 0.4073 0.4079 0.3485 +45051TIP3 OH246759 8.010 2.035 22.529 -0.2098 -0.2218 0.4813 +45051TIP3 H146760 7.955 2.029 22.450 1.7645 -2.5735 -0.8735 +45051TIP3 H246761 7.965 1.979 22.593 -0.8848 0.2463 0.4324 +45052TIP3 OH246762 7.097 0.646 23.486 -0.1245 -0.2772 0.1981 +45052TIP3 H146763 7.178 0.601 23.460 -0.8645 -1.2104 -0.5600 +45052TIP3 H246764 7.062 0.592 23.557 -1.0975 -1.0040 -0.8168 +45053TIP3 OH246765 4.420 0.561 0.398 0.9474 0.4824 -0.3256 +45053TIP3 H146766 4.408 0.636 0.339 -0.3191 -0.0519 -0.7724 +45053TIP3 H246767 4.496 0.515 0.362 2.6293 2.2483 0.7493 +45054TIP3 OH246768 3.127 0.809 21.431 0.6704 -0.1784 0.3035 +45054TIP3 H146769 3.098 0.868 21.361 -0.8628 -0.0817 0.9799 +45054TIP3 H246770 3.048 0.764 21.458 0.7030 1.3867 3.4940 +45055TIP3 OH246771 2.740 10.033 22.804 -0.1583 -0.3091 0.5503 +45055TIP3 H146772 2.705 9.984 22.730 0.8014 -0.7386 0.3742 +45055TIP3 H246773 2.796 10.100 22.764 0.7313 -0.8355 0.9011 +45056TIP3 OH246774 11.187 9.367 20.984 0.1916 0.5343 0.0709 +45056TIP3 H146775 11.188 9.274 21.005 -0.0607 0.7658 1.2215 +45056TIP3 H246776 11.273 9.384 20.946 0.7738 0.0822 1.1305 +45057TIP3 OH246777 9.541 10.635 22.073 0.5615 -0.3560 0.2358 +45057TIP3 H146778 9.537 10.677 21.988 -1.6014 0.4361 0.6562 +45057TIP3 H246779 9.464 10.578 22.076 1.5688 -1.7587 1.0040 +45058TIP3 OH246780 1.247 1.673 22.591 -0.1745 0.5479 0.5207 +45058TIP3 H146781 1.211 1.651 22.677 -0.9189 0.3853 0.1823 +45058TIP3 H246782 1.324 1.617 22.582 -1.6018 -1.4550 0.0034 +45059TIP3 OH246783 4.962 8.340 4.773 -0.2794 0.5459 -0.3452 +45059TIP3 H146784 4.889 8.387 4.732 -0.2037 1.8573 0.9358 +45059TIP3 H246785 4.927 8.311 4.857 0.3854 0.3423 -0.1368 +45060TIP3 OH246786 0.931 1.540 19.982 0.4163 0.7377 -0.8000 +45060TIP3 H146787 0.914 1.610 19.920 -0.3704 0.4766 -0.8946 +45060TIP3 H246788 0.981 1.582 20.053 0.6720 1.1971 -1.2500 +45061TIP3 OH246789 11.062 6.814 0.916 0.6546 -0.5875 0.2590 +45061TIP3 H146790 11.117 6.735 0.909 0.2396 -0.8573 -0.0056 +45061TIP3 H246791 11.045 6.839 0.825 -0.4243 -1.0501 0.3196 +45062TIP3 OH246792 7.820 3.727 19.917 -0.3236 -0.0239 -0.4879 +45062TIP3 H146793 7.742 3.673 19.934 -0.5662 0.6374 0.5936 +45062TIP3 H246794 7.892 3.677 19.956 -0.3875 -0.0744 -0.4330 +45063TIP3 OH246795 8.920 11.084 2.344 -0.3347 0.3325 0.7113 +45063TIP3 H146796 8.839 11.132 2.327 -1.1507 -0.5646 1.8641 +45063TIP3 H246797 8.902 11.035 2.424 0.8617 -0.9970 0.2071 +45064TIP3 OH246798 9.464 1.635 21.751 -0.1764 -0.6525 -0.1958 +45064TIP3 H146799 9.450 1.572 21.680 -0.2448 0.9265 -1.6378 +45064TIP3 H246800 9.432 1.718 21.716 -0.5483 0.1163 1.8364 +45065TIP3 OH246801 5.058 5.046 22.945 0.7295 -0.9094 0.3410 +45065TIP3 H146802 5.127 5.095 22.900 -1.4471 0.7816 -1.4307 +45065TIP3 H246803 4.997 5.022 22.875 0.1340 -3.5065 1.6313 +45066TIP3 OH246804 8.432 6.411 22.897 0.0931 -0.1722 1.0248 +45066TIP3 H146805 8.525 6.390 22.905 0.2810 0.4847 0.5771 +45066TIP3 H246806 8.407 6.442 22.984 0.1987 -0.7054 1.2496 +45067TIP3 OH246807 3.707 9.195 2.487 1.1116 -0.4276 0.6855 +45067TIP3 H146808 3.724 9.108 2.524 -1.6306 -1.1366 0.5150 +45067TIP3 H246809 3.709 9.254 2.561 0.2196 -1.1177 1.2843 +45068TIP3 OH246810 8.504 0.848 22.444 -0.2008 -0.2048 -0.6338 +45068TIP3 H146811 8.457 0.808 22.517 0.2021 -0.2422 -0.3915 +45068TIP3 H246812 8.566 0.908 22.486 0.0607 -0.2597 -0.9441 +45069TIP3 OH246813 0.051 5.201 1.756 -0.2850 0.0156 -0.0728 +45069TIP3 H146814 -0.006 5.261 1.804 -0.8212 -0.5236 -0.0200 +45069TIP3 H246815 0.006 5.117 1.760 0.4736 -0.4026 -0.1130 +45070TIP3 OH246816 3.573 11.358 23.230 0.2890 -0.3392 -0.0710 +45070TIP3 H146817 3.497 11.349 23.172 1.2355 0.3109 -1.4711 +45070TIP3 H246818 3.540 11.332 23.316 -1.4352 -0.3651 -0.6889 +45071TIP3 OH246819 8.952 11.339 19.748 0.3454 0.0011 -0.0915 +45071TIP3 H146820 8.968 11.393 19.671 -1.9945 -1.5015 -1.7277 +45071TIP3 H246821 8.981 11.251 19.723 -2.7090 -1.0486 -0.2801 +45072TIP3 OH246822 10.697 4.662 2.026 -0.1578 0.1090 -0.1236 +45072TIP3 H146823 10.602 4.669 2.021 -0.1820 -0.9590 -1.8896 +45072TIP3 H246824 10.730 4.744 1.990 -0.4097 0.0008 -0.6033 +45073TIP3 OH246825 7.759 11.145 1.608 0.2303 -0.3899 -0.3813 +45073TIP3 H146826 7.717 11.126 1.524 -2.2864 1.2339 0.3883 +45073TIP3 H246827 7.804 11.064 1.631 -1.2260 -1.7654 -2.0516 +45074TIP3 OH246828 10.825 0.880 2.134 -0.4037 -0.3621 0.3487 +45074TIP3 H146829 10.881 0.802 2.143 -0.7978 -0.7558 -0.5107 +45074TIP3 H246830 10.807 0.886 2.040 -0.0226 1.0316 0.3478 +45075TIP3 OH246831 6.846 11.045 19.312 0.1953 0.5205 -0.0359 +45075TIP3 H146832 6.842 11.126 19.263 0.8111 0.3797 -0.3298 +45075TIP3 H246833 6.830 10.976 19.247 1.4147 0.3077 -0.1441 +45076TIP3 OH246834 11.638 5.549 3.028 0.1956 -0.0651 0.3457 +45076TIP3 H146835 11.696 5.582 2.960 -1.1531 -2.6473 -2.2390 +45076TIP3 H246836 11.661 5.456 3.036 -1.7433 -0.5095 1.2021 +45077TIP3 OH246837 0.564 3.966 2.935 0.2437 0.8870 -0.6283 +45077TIP3 H146838 0.611 4.003 2.861 1.2209 -1.2459 -1.1439 +45077TIP3 H246839 0.633 3.931 2.992 -0.6392 -1.3762 -0.8808 +45078TIP3 OH246840 5.912 7.477 20.748 0.2338 -0.0956 0.5739 +45078TIP3 H146841 5.829 7.480 20.796 -0.2343 -0.6342 -0.1807 +45078TIP3 H246842 5.960 7.553 20.780 -0.0229 -0.4817 1.9499 +45079TIP3 OH246843 6.116 0.511 0.173 -0.1833 -0.2797 0.4821 +45079TIP3 H146844 6.193 0.500 0.117 0.9585 1.7539 1.5490 +45079TIP3 H246845 6.062 0.434 0.155 1.4595 -1.0931 -1.2886 +45080TIP3 OH246846 3.382 3.836 1.045 -0.0238 -0.2589 0.2357 +45080TIP3 H146847 3.290 3.844 1.022 0.5785 1.3935 -1.9527 +45080TIP3 H246848 3.413 3.760 0.996 0.1361 0.2678 -0.5083 +45081TIP3 OH246849 5.472 10.876 1.596 0.2438 0.3829 -0.0535 +45081TIP3 H146850 5.544 10.925 1.635 0.3934 2.5074 -2.6646 +45081TIP3 H246851 5.510 10.792 1.570 0.9414 0.2517 1.3215 +45082TIP3 OH246852 2.779 7.189 21.642 0.0671 -0.0339 -0.2314 +45082TIP3 H146853 2.768 7.232 21.557 0.4464 0.6741 0.0691 +45082TIP3 H246854 2.860 7.226 21.678 -0.2497 -0.0941 0.5708 +45083TIP3 OH246855 10.028 5.708 20.379 -0.2701 0.3325 0.6883 +45083TIP3 H146856 9.953 5.691 20.435 -0.9947 -0.0081 -0.3641 +45083TIP3 H246857 10.072 5.783 20.420 -1.0407 0.3791 1.4442 +45084TIP3 OH246858 7.302 1.592 8.478 0.4277 0.2825 0.2699 +45084TIP3 H146859 7.359 1.621 8.406 -1.0064 1.2648 -0.5179 +45084TIP3 H246860 7.217 1.576 8.437 0.3152 -2.0421 1.2581 +45085TIP3 OH246861 4.545 4.710 2.956 0.3714 -0.1028 0.1229 +45085TIP3 H146862 4.450 4.723 2.950 0.5537 0.8705 -1.1319 +45085TIP3 H246863 4.579 4.792 2.991 0.7918 -0.2696 0.1126 +45086TIP3 OH246864 3.153 11.288 3.685 0.1769 0.4025 0.1356 +45086TIP3 H146865 3.113 11.373 3.666 -0.1766 0.2595 0.2289 +45086TIP3 H246866 3.112 11.260 3.768 -1.4311 -0.9013 -1.0215 +45087TIP3 OH246867 4.001 4.935 1.556 0.2638 0.6440 0.0915 +45087TIP3 H146868 4.067 4.871 1.530 -0.1410 -0.0078 0.6171 +45087TIP3 H246869 4.016 4.948 1.650 -0.1931 0.6717 0.1645 +45088TIP3 OH246870 6.021 8.082 0.719 -0.3622 0.3653 0.4540 +45088TIP3 H146871 6.094 8.128 0.759 0.8126 -1.1091 0.0839 +45088TIP3 H246872 5.952 8.083 0.786 0.8875 -0.3762 1.8102 +45089TIP3 OH246873 3.567 10.466 20.324 -0.6550 0.0755 0.3121 +45089TIP3 H146874 3.613 10.497 20.246 -0.2062 -0.8518 0.1877 +45089TIP3 H246875 3.635 10.459 20.391 -0.8100 -0.2633 0.4395 +45090TIP3 OH246876 6.933 9.443 0.310 -0.1271 -0.6245 -0.0708 +45090TIP3 H146877 6.992 9.483 0.374 -2.2153 -0.2333 1.7257 +45090TIP3 H246878 6.860 9.505 0.303 -1.7295 -2.3956 0.0623 +45091TIP3 OH246879 7.842 9.433 22.120 0.3093 -0.0568 0.3147 +45091TIP3 H146880 7.811 9.523 22.119 1.0532 0.2762 2.4091 +45091TIP3 H246881 7.791 9.389 22.052 -0.7419 1.7021 -0.0870 +45092TIP3 OH246882 7.593 2.362 3.380 -0.3268 -0.1116 0.1812 +45092TIP3 H146883 7.499 2.345 3.379 -0.3880 0.2306 -0.0523 +45092TIP3 H246884 7.602 2.451 3.346 0.0843 -0.1526 0.1733 +45093TIP3 OH246885 9.736 2.563 0.020 0.0210 0.0039 -0.7099 +45093TIP3 H146886 9.731 2.569 0.115 -0.0019 0.2169 -0.7232 +45093TIP3 H246887 9.722 2.470 0.000 0.7850 -0.1665 -0.4621 +45094TIP3 OH246888 1.870 5.637 2.076 0.0762 0.3247 -0.2329 +45094TIP3 H146889 1.881 5.722 2.119 -3.2758 0.4225 0.7031 +45094TIP3 H246890 1.898 5.653 1.985 -3.1087 3.4182 -0.9052 +45095TIP3 OH246891 4.203 0.555 21.994 0.3740 0.2095 -0.3465 +45095TIP3 H146892 4.292 0.588 21.982 1.5075 -2.5706 -0.4371 +45095TIP3 H246893 4.171 0.599 22.072 2.3092 0.4373 0.3801 +45096TIP3 OH246894 0.485 7.698 20.087 0.1213 0.5370 0.1155 +45096TIP3 H146895 0.510 7.615 20.128 -1.1241 0.4907 0.8439 +45096TIP3 H246896 0.390 7.701 20.096 0.0133 1.4303 -1.1018 +45097TIP3 OH246897 10.281 10.523 22.390 0.4594 0.3493 0.1435 +45097TIP3 H146898 10.315 10.453 22.447 2.9272 -0.2540 -1.9126 +45097TIP3 H246899 10.353 10.585 22.383 -0.1856 0.9654 -1.4132 +45098TIP3 OH246900 5.395 7.199 2.865 -0.2778 -0.0947 0.2130 +45098TIP3 H146901 5.373 7.242 2.783 2.8041 1.4238 0.0220 +45098TIP3 H246902 5.340 7.243 2.930 0.1628 1.6401 -0.5177 +45099TIP3 OH246903 9.717 3.431 3.511 -0.1236 -0.6046 -0.1957 +45099TIP3 H146904 9.631 3.404 3.542 -0.6052 0.5059 -0.5120 +45099TIP3 H246905 9.704 3.520 3.479 0.8671 -0.8633 -1.4157 +45100TIP3 OH246906 7.948 2.797 21.907 -0.0484 0.3325 0.2395 +45100TIP3 H146907 7.902 2.825 21.828 -0.1806 -0.2725 0.0927 +45100TIP3 H246908 7.925 2.704 21.916 2.7678 -0.6365 -1.0452 +45101TIP3 OH246909 0.120 1.003 20.091 -0.8433 0.2823 -0.5367 +45101TIP3 H146910 0.078 1.012 20.176 -0.1868 0.4046 -0.2126 +45101TIP3 H246911 0.077 0.928 20.051 2.6326 -3.7944 2.3240 +45102TIP3 OH246912 7.120 8.630 0.743 0.3605 0.0935 -0.1076 +45102TIP3 H146913 7.153 8.541 0.756 0.0741 -0.1712 -1.0780 +45102TIP3 H246914 7.158 8.658 0.659 -1.3037 0.0331 -0.9350 +45103TIP3 OH246915 3.382 11.181 1.642 -0.4979 -0.0365 -0.1727 +45103TIP3 H146916 3.453 11.243 1.662 -0.9568 0.6181 -0.5219 +45103TIP3 H246917 3.403 11.149 1.554 -0.4444 -0.1117 -0.1324 +45104TIP3 OH246918 3.268 5.452 2.441 -0.2033 -0.3055 0.1438 +45104TIP3 H146919 3.199 5.411 2.387 -1.7450 0.4816 1.4409 +45104TIP3 H246920 3.347 5.444 2.388 -1.2151 -1.5447 -1.2717 +45105TIP3 OH246921 3.917 3.950 0.517 -0.1283 0.2700 0.0217 +45105TIP3 H146922 4.009 3.953 0.544 0.0472 -0.0954 -0.5308 +45105TIP3 H246923 3.905 3.863 0.481 -0.9319 0.0082 0.8966 +45106TIP3 OH246924 11.208 10.821 2.019 0.4218 -0.3872 0.1074 +45106TIP3 H146925 11.233 10.765 1.945 -3.2566 -1.2776 -0.6705 +45106TIP3 H246926 11.134 10.775 2.060 -0.7599 2.3846 1.3671 +45107TIP3 OH246927 1.846 0.511 20.834 -0.1700 -0.2167 0.0462 +45107TIP3 H146928 1.913 0.577 20.853 0.9222 -0.9653 -1.0244 +45107TIP3 H246929 1.769 0.561 20.809 -0.1866 0.6774 1.7195 +45108TIP3 OH246930 1.483 5.811 21.541 0.2916 -0.2339 -0.1587 +45108TIP3 H146931 1.418 5.818 21.472 1.5529 -0.9466 -1.4616 +45108TIP3 H246932 1.503 5.717 21.546 1.8564 0.0700 -0.3967 +45109TIP3 OH246933 3.667 6.689 21.585 -0.3774 0.1656 -0.0778 +45109TIP3 H146934 3.696 6.598 21.581 1.9633 0.7898 0.6629 +45109TIP3 H246935 3.678 6.721 21.495 -1.0857 -0.2223 -0.3103 +45110TIP3 OH246936 3.289 5.181 19.309 -0.1725 -0.4738 -0.1934 +45110TIP3 H146937 3.383 5.192 19.321 -0.1332 0.0674 -0.9628 +45110TIP3 H246938 3.274 5.196 19.216 -1.2550 1.2681 0.2057 +45111TIP3 OH246939 5.678 2.625 22.835 -0.3847 0.7075 -0.5097 +45111TIP3 H146940 5.665 2.669 22.751 -1.1511 -0.1733 -0.8747 +45111TIP3 H246941 5.754 2.669 22.874 -0.2178 1.3432 -1.5117 +45112TIP3 OH246942 0.543 7.094 22.446 0.4605 0.6154 0.0725 +45112TIP3 H146943 0.588 7.177 22.433 3.2625 -0.5578 1.3812 +45112TIP3 H246944 0.613 7.029 22.451 -1.5988 -1.8211 -0.6426 +45113TIP3 OH246945 10.046 10.822 23.015 -0.6666 -0.2143 -0.7603 +45113TIP3 H146946 9.998 10.890 23.062 -1.4817 1.0689 -3.2474 +45113TIP3 H246947 10.117 10.868 22.971 0.3879 -1.4484 -0.4131 +45114TIP3 OH246948 3.318 4.611 2.585 0.0556 -0.9059 0.0830 +45114TIP3 H146949 3.405 4.572 2.591 0.8683 0.8707 0.4804 +45114TIP3 H246950 3.297 4.635 2.675 -0.2095 -0.0362 -0.2028 +45115TIP3 OH246951 5.442 1.761 21.573 0.2206 0.1077 -0.2907 +45115TIP3 H146952 5.475 1.702 21.641 -0.1023 0.6571 0.3530 +45115TIP3 H246953 5.516 1.773 21.514 -0.4698 -3.2426 -2.1158 +45116TIP3 OH246954 1.893 4.741 22.041 0.0034 -0.2044 0.0575 +45116TIP3 H146955 1.828 4.801 22.079 1.3213 1.2126 0.1876 +45116TIP3 H246956 1.914 4.780 21.956 0.0402 -1.1565 -0.3853 +45117TIP3 OH246957 0.823 2.511 19.241 0.1739 -0.3288 0.4463 +45117TIP3 H146958 0.771 2.588 19.266 1.6193 0.3533 1.5497 +45117TIP3 H246959 0.764 2.457 19.189 -0.7585 1.7260 -0.7189 +45118TIP3 OH246960 6.099 8.652 23.392 0.1364 -0.4056 -0.4577 +45118TIP3 H146961 6.041 8.577 23.377 0.5044 -1.4466 2.6173 +45118TIP3 H246962 6.075 8.684 23.479 2.2494 0.9576 -0.2969 +45119TIP3 OH246963 5.127 9.360 20.885 -0.0499 0.1485 -0.0293 +45119TIP3 H146964 5.219 9.379 20.867 0.5137 -1.3900 1.0180 +45119TIP3 H246965 5.125 9.335 20.977 -1.8169 1.7697 0.4328 +45120TIP3 OH246966 3.579 3.586 19.568 0.1690 0.1887 0.3077 +45120TIP3 H146967 3.582 3.638 19.648 0.0152 0.4925 0.1196 +45120TIP3 H246968 3.566 3.496 19.598 -0.6466 0.3925 0.5953 +45121TIP3 OH246969 8.241 8.662 21.578 0.4200 0.3874 0.1563 +45121TIP3 H146970 8.189 8.619 21.646 1.6187 0.8670 1.4155 +45121TIP3 H246971 8.197 8.745 21.564 -1.0209 -0.5469 -1.1807 +45122TIP3 OH246972 7.277 3.344 19.722 0.4923 -0.2601 0.3864 +45122TIP3 H146973 7.293 3.398 19.645 -2.9270 -0.2333 -0.4128 +45122TIP3 H246974 7.339 3.271 19.713 1.8278 0.9612 -1.0419 +45123TIP3 OH246975 3.916 2.252 20.709 -0.1418 -0.6262 -0.6145 +45123TIP3 H146976 3.959 2.168 20.693 2.2896 0.4464 -0.2669 +45123TIP3 H246977 3.916 2.296 20.624 0.9517 -0.0148 -0.3225 +45124TIP3 OH246978 4.700 6.462 4.288 0.0729 0.0663 -0.1926 +45124TIP3 H146979 4.646 6.437 4.213 -0.0670 -1.0661 0.2587 +45124TIP3 H246980 4.774 6.401 4.285 1.2132 1.4048 -0.6356 +45125TIP3 OH246981 3.437 8.374 2.938 -0.0714 -0.4230 0.0550 +45125TIP3 H146982 3.531 8.355 2.931 -0.3038 -1.4559 -0.3934 +45125TIP3 H246983 3.394 8.291 2.917 -1.0989 0.1865 -0.3149 +45126TIP3 OH246984 4.522 4.761 4.221 -0.2989 0.2083 0.1179 +45126TIP3 H146985 4.433 4.791 4.205 -0.6633 -0.6175 0.5352 +45126TIP3 H246986 4.573 4.841 4.232 -0.9860 0.6857 -0.1323 +45127TIP3 OH246987 7.148 2.714 22.185 0.0309 0.6227 -0.5530 +45127TIP3 H146988 7.071 2.759 22.220 -1.2834 -2.4039 0.7584 +45127TIP3 H246989 7.116 2.672 22.105 0.5180 -0.0393 -0.4029 +45128TIP3 OH246990 8.769 7.408 0.210 0.1494 -0.1602 -0.6210 +45128TIP3 H146991 8.806 7.441 0.128 2.3681 -0.6012 0.1170 +45128TIP3 H246992 8.757 7.486 0.264 -2.5310 0.2871 -1.7410 +45129TIP3 OH246993 0.127 1.679 0.398 0.0361 0.2584 0.2022 +45129TIP3 H146994 0.194 1.665 0.331 0.0831 -1.7450 0.6004 +45129TIP3 H246995 0.139 1.770 0.425 0.7021 0.7888 -1.7401 +45130TIP3 OH246996 2.314 2.180 1.321 -0.0960 -0.5015 -0.0595 +45130TIP3 H146997 2.353 2.177 1.234 -1.0370 -0.4016 -0.4963 +45130TIP3 H246998 2.220 2.184 1.305 -0.3127 -1.0837 0.9724 +45131TIP3 OH246999 8.427 7.071 2.798 0.0613 0.0394 0.0583 +45131TIP3 H147000 8.335 7.094 2.811 0.1934 0.7755 -0.2697 +45131TIP3 H247001 8.462 7.061 2.886 -0.2901 -0.0738 0.1866 +45132TIP3 OH247002 3.682 3.949 18.374 0.1987 -0.8756 0.3017 +45132TIP3 H147003 3.646 3.887 18.437 0.2950 -0.8121 0.4185 +45132TIP3 H247004 3.664 4.035 18.410 -1.2506 -0.7775 -0.5715 +45133TIP3 OH247005 7.530 5.406 0.093 0.4908 0.4821 0.5509 +45133TIP3 H147006 7.480 5.341 0.045 1.6574 -0.6638 0.8318 +45133TIP3 H247007 7.500 5.399 0.183 2.3916 -1.5725 1.1197 +45134TIP3 OH247008 2.365 10.058 21.590 0.3132 0.2339 0.5391 +45134TIP3 H147009 2.451 10.029 21.621 -0.3899 -0.7809 1.6466 +45134TIP3 H247010 2.302 10.005 21.641 -0.9609 0.8668 -0.3216 +45135TIP3 OH247011 1.930 3.658 1.854 0.3139 0.1381 0.1644 +45135TIP3 H147012 1.912 3.672 1.761 -0.9770 -0.3476 0.3169 +45135TIP3 H247013 1.945 3.746 1.890 0.0140 0.4011 -0.3496 +45136TIP3 OH247014 7.350 10.665 1.975 -0.3871 -0.6980 -0.5079 +45136TIP3 H147015 7.262 10.666 1.938 -0.4404 -1.5640 -0.4056 +45136TIP3 H247016 7.349 10.735 2.041 -0.2054 1.0735 -2.2680 +45137TIP3 OH247017 6.902 1.372 21.813 0.4922 0.2007 -0.2225 +45137TIP3 H147018 6.834 1.409 21.758 -1.0887 -0.3892 1.2585 +45137TIP3 H247019 6.948 1.310 21.757 -0.6091 0.1215 -1.0624 +45138TIP3 OH247020 7.366 2.715 0.787 -0.3502 -0.1678 0.0788 +45138TIP3 H147021 7.307 2.656 0.740 -1.8629 0.4697 1.0848 +45138TIP3 H247022 7.392 2.665 0.865 1.1903 -0.7657 -0.7573 +45139TIP3 OH247023 8.056 5.034 2.243 0.4207 -0.0400 -0.0176 +45139TIP3 H147024 7.971 5.022 2.202 0.6110 -0.7996 -0.1888 +45139TIP3 H247025 8.065 5.129 2.251 -0.0939 0.0741 -0.7265 +45140TIP3 OH247026 5.325 7.729 20.619 -0.0534 -0.2596 -0.0268 +45140TIP3 H147027 5.253 7.731 20.555 -1.4575 -2.6442 1.3088 +45140TIP3 H247028 5.398 7.688 20.572 0.0930 1.1040 -1.0463 +45141TIP3 OH247029 3.168 0.552 2.635 0.0778 0.0702 -0.1586 +45141TIP3 H147030 3.217 0.535 2.716 -2.3439 -1.0715 1.1826 +45141TIP3 H247031 3.082 0.513 2.650 -1.8429 3.2456 -1.7723 +45142TIP3 OH247032 8.254 9.900 4.333 0.4866 -0.2105 0.5042 +45142TIP3 H147033 8.302 9.969 4.286 1.2347 -1.4029 -0.5505 +45142TIP3 H247034 8.183 9.946 4.377 0.4449 1.1261 -0.8764 +45143TIP3 OH247035 3.705 5.607 1.952 0.4062 -0.0854 0.1589 +45143TIP3 H147036 3.648 5.659 2.009 1.4652 -1.2760 2.4409 +45143TIP3 H247037 3.725 5.666 1.878 -2.6212 0.8264 -0.0837 +45144TIP3 OH247038 10.463 1.813 0.645 -0.1182 -0.0323 -0.4956 +45144TIP3 H147039 10.451 1.754 0.719 -4.2113 2.4648 1.1424 +45144TIP3 H247040 10.445 1.759 0.568 0.4689 -1.8137 0.5600 +45145TIP3 OH247041 7.432 6.930 0.148 -0.1012 0.1554 0.0008 +45145TIP3 H147042 7.433 6.835 0.157 1.1297 0.1458 0.0132 +45145TIP3 H247043 7.340 6.955 0.157 -0.7836 -1.2259 -2.2415 +45146TIP3 OH247044 1.896 1.843 20.332 0.3055 0.0238 0.3320 +45146TIP3 H147045 1.946 1.897 20.393 -0.9821 0.1950 1.2789 +45146TIP3 H247046 1.816 1.892 20.316 0.0305 -0.6484 -0.4456 +45147TIP3 OH247047 11.054 11.478 20.652 0.4616 -0.0979 0.2272 +45147TIP3 H147048 11.126 11.541 20.652 0.3201 0.0750 -0.4983 +45147TIP3 H247049 11.021 11.479 20.741 0.9039 0.3504 0.3910 +45148TIP3 OH247050 3.222 10.755 3.395 0.1049 0.2376 0.0769 +45148TIP3 H147051 3.224 10.709 3.311 0.1552 1.3428 -0.5435 +45148TIP3 H247052 3.135 10.795 3.399 0.3368 0.7456 0.2371 +45149TIP3 OH247053 6.132 7.614 1.206 -0.4595 0.7892 0.1212 +45149TIP3 H147054 6.069 7.638 1.273 0.2086 0.0117 1.0562 +45149TIP3 H247055 6.217 7.626 1.248 -0.0556 -1.6367 0.1479 +45150TIP3 OH247056 9.478 6.756 2.905 -0.4551 -0.4454 0.0960 +45150TIP3 H147057 9.483 6.719 2.817 -0.0186 1.4102 -0.7158 +45150TIP3 H247058 9.388 6.743 2.932 -0.8823 -0.0795 -1.0947 +45151TIP3 OH247059 6.832 5.920 4.190 0.8615 -0.2130 0.0642 +45151TIP3 H147060 6.763 5.875 4.237 -0.1560 2.5463 1.4109 +45151TIP3 H247061 6.788 5.962 4.116 1.4524 0.0146 -0.1702 +45152TIP3 OH247062 4.074 6.347 2.456 0.2946 -0.0338 -0.6803 +45152TIP3 H147063 4.158 6.304 2.473 0.4059 0.7837 1.1236 +45152TIP3 H247064 4.018 6.320 2.529 -1.2194 -0.9838 -2.1200 +45153TIP3 OH247065 1.509 5.277 22.592 0.0279 -0.6235 -0.0063 +45153TIP3 H147066 1.586 5.257 22.538 0.4430 -0.2017 0.4216 +45153TIP3 H247067 1.512 5.372 22.603 0.9194 -0.8508 2.1867 +45154TIP3 OH247068 5.387 5.719 4.456 0.2824 0.4391 -0.9153 +45154TIP3 H147069 5.405 5.668 4.377 -0.0167 1.4460 -1.6432 +45154TIP3 H247070 5.294 5.739 4.451 -0.3433 -1.5566 0.9442 +45155TIP3 OH247071 7.783 7.060 3.182 -0.3385 0.3009 -0.2228 +45155TIP3 H147072 7.792 7.128 3.247 -2.1310 -1.3109 1.8803 +45155TIP3 H247073 7.836 6.987 3.214 0.3484 0.1452 -1.6288 +45156TIP3 OH247074 7.337 11.147 23.456 0.0932 -0.7222 -0.2628 +45156TIP3 H147075 7.272 11.082 23.482 0.7457 -1.7997 -1.2101 +45156TIP3 H247076 7.421 11.108 23.478 0.4525 0.5107 0.6360 +45157TIP3 OH247077 8.857 4.071 3.318 -0.0171 -0.0105 -0.1592 +45157TIP3 H147078 8.864 4.148 3.374 -1.0316 -0.5180 0.7041 +45157TIP3 H247079 8.798 4.098 3.248 -0.5090 -0.0502 0.2364 +45158TIP3 OH247080 11.373 1.067 23.362 0.3141 0.9241 -0.3878 +45158TIP3 H147081 11.318 1.075 23.439 -0.2801 -1.0487 -0.5447 +45158TIP3 H247082 11.326 1.115 23.294 0.1303 1.4832 0.1242 +45159TIP3 OH247083 4.916 8.197 19.299 0.1558 -0.3449 0.2248 +45159TIP3 H147084 4.981 8.192 19.369 0.4702 -1.2275 -0.1142 +45159TIP3 H247085 4.885 8.107 19.288 -0.8738 -0.0023 0.1349 +45160TIP3 OH247086 1.412 0.853 20.251 -1.0712 0.2462 -0.5387 +45160TIP3 H147087 1.318 0.871 20.255 -1.5626 -1.9077 4.3085 +45160TIP3 H247088 1.453 0.926 20.297 -0.3283 0.8835 -2.1250 +45161TIP3 OH247089 0.290 6.250 20.789 -0.4356 -0.0594 -0.0305 +45161TIP3 H147090 0.384 6.255 20.807 -0.3273 1.2746 -0.8114 +45161TIP3 H247091 0.252 6.215 20.870 0.6926 -0.3007 0.4142 +45162TIP3 OH247092 0.995 9.916 0.540 -0.4657 -0.6013 -0.4364 +45162TIP3 H147093 1.026 9.871 0.618 -0.9616 -1.1602 -0.5563 +45162TIP3 H247094 1.042 10.000 0.540 -2.2047 0.4800 1.7694 +45163TIP3 OH247095 3.057 0.002 20.677 0.0973 0.2950 0.5007 +45163TIP3 H147096 3.032 0.094 20.688 0.9423 0.4820 0.9655 +45163TIP3 H247097 3.032 -0.019 20.587 -0.3687 0.8920 0.4850 +45164TIP3 OH247098 8.816 1.751 21.749 -0.8951 0.0687 0.3721 +45164TIP3 H147099 8.763 1.736 21.827 -3.5296 0.5012 -1.2025 +45164TIP3 H247100 8.841 1.843 21.753 0.2882 -0.2702 1.3958 +45165TIP3 OH247101 2.159 5.504 2.656 -0.0995 0.3326 0.1596 +45165TIP3 H147102 2.153 5.478 2.748 -3.2877 1.2017 0.3031 +45165TIP3 H247103 2.207 5.587 2.658 1.8904 -0.7616 0.7054 +45166TIP3 OH247104 4.251 0.728 2.771 0.1940 0.1431 -0.3827 +45166TIP3 H147105 4.176 0.709 2.715 -0.3216 -0.2147 0.4020 +45166TIP3 H247106 4.315 0.770 2.713 -1.3362 2.2225 -0.6900 +45167TIP3 OH247107 11.331 0.581 20.929 0.0599 -0.7667 0.5922 +45167TIP3 H147108 11.355 0.488 20.927 2.3185 -0.2877 -2.8931 +45167TIP3 H247109 11.403 0.623 20.977 0.1981 -0.5817 0.2223 +45168TIP3 OH247110 0.702 10.954 3.678 0.4269 0.4773 0.0222 +45168TIP3 H147111 0.756 10.992 3.746 -0.2147 1.3245 0.0788 +45168TIP3 H247112 0.741 10.983 3.596 -0.5717 2.0656 0.0673 +45169TIP3 OH247113 2.978 4.283 2.507 0.1456 -0.2903 0.6945 +45169TIP3 H147114 2.991 4.339 2.431 1.3229 -0.0317 1.0593 +45169TIP3 H247115 3.029 4.325 2.577 0.0116 -1.1312 1.3143 +45170TIP3 OH247116 9.682 8.169 20.576 0.7590 0.0882 0.2296 +45170TIP3 H147117 9.735 8.114 20.519 1.8636 -0.7435 2.0013 +45170TIP3 H247118 9.592 8.152 20.548 1.2661 -0.0623 -1.4303 +45171TIP3 OH247119 9.171 6.235 2.919 0.8339 -0.4202 0.2054 +45171TIP3 H147120 9.249 6.187 2.894 1.4267 0.9963 -0.7578 +45171TIP3 H247121 9.114 6.231 2.842 0.0920 -1.1058 0.7634 +45172TIP3 OH247122 6.151 1.077 23.521 -0.3548 0.3222 -0.1303 +45172TIP3 H147123 6.112 0.991 23.536 0.4074 0.2365 1.6182 +45172TIP3 H247124 6.238 1.058 23.484 -0.2293 0.3371 0.1536 +45173TIP3 OH247125 7.020 10.973 19.746 0.2958 0.0048 -0.4538 +45173TIP3 H147126 6.952 10.995 19.683 -0.5161 -0.7644 0.1429 +45173TIP3 H247127 7.074 10.907 19.702 0.0263 -0.1676 -0.5247 +45174TIP3 OH247128 8.289 10.761 22.569 0.2317 0.4131 -0.0433 +45174TIP3 H147129 8.206 10.782 22.611 0.3883 -2.5331 2.0420 +45174TIP3 H247130 8.294 10.821 22.495 -4.0278 0.3492 -0.6292 +45175TIP3 OH247131 5.619 6.764 21.603 -0.2446 0.7386 -0.3454 +45175TIP3 H147132 5.670 6.749 21.682 1.7620 -1.8744 -1.9590 +45175TIP3 H247133 5.684 6.795 21.539 -0.9847 -0.7923 -1.9231 +45176TIP3 OH247134 7.446 1.438 22.643 -0.2754 -0.1073 -0.5994 +45176TIP3 H147135 7.500 1.369 22.683 -0.5111 -0.5829 -1.0926 +45176TIP3 H247136 7.508 1.507 22.622 0.1423 -0.6368 -1.1389 +45177TIP3 OH247137 4.150 2.836 3.108 0.7114 -0.1767 -0.7578 +45177TIP3 H147138 4.075 2.851 3.166 0.7252 0.6404 -0.9444 +45177TIP3 H247139 4.227 2.855 3.162 0.6954 1.5311 -1.3005 +45178TIP3 OH247140 10.197 8.794 20.482 0.7187 -0.1152 0.4903 +45178TIP3 H147141 10.226 8.796 20.392 -1.0179 1.0144 -0.1139 +45178TIP3 H247142 10.276 8.783 20.534 1.9056 0.5876 -1.1103 +45179TIP3 OH247143 7.742 7.373 21.341 -0.1255 -0.4656 0.4479 +45179TIP3 H147144 7.811 7.344 21.281 0.3000 1.3935 -0.0325 +45179TIP3 H247145 7.660 7.357 21.294 0.2260 1.7143 -1.0838 +45180TIP3 OH247146 5.436 2.421 22.226 0.1883 -0.8392 -0.4166 +45180TIP3 H147147 5.368 2.374 22.178 0.1636 -2.7266 1.3842 +45180TIP3 H247148 5.518 2.392 22.186 0.1135 1.9619 -3.0688 +45181TIP3 OH247149 5.094 5.212 0.301 0.4464 -0.0294 0.8394 +45181TIP3 H147150 5.072 5.123 0.329 0.1216 -0.0385 0.5697 +45181TIP3 H247151 5.152 5.199 0.225 -0.6867 -0.0345 -0.0558 +45182TIP3 OH247152 4.744 0.673 20.305 -0.7051 -0.9156 -0.3275 +45182TIP3 H147153 4.727 0.763 20.332 -0.8304 -1.4417 1.4539 +45182TIP3 H247154 4.831 0.675 20.264 -0.3577 -0.1333 0.4430 +45183TIP3 OH247155 9.798 2.508 22.836 0.8059 0.1710 -0.1658 +45183TIP3 H147156 9.817 2.577 22.900 -1.8368 1.6052 -0.8068 +45183TIP3 H247157 9.714 2.471 22.864 -0.6457 1.1205 -2.9260 +45184TIP3 OH247158 6.081 9.867 3.180 0.3444 -0.4448 0.3388 +45184TIP3 H147159 5.989 9.886 3.160 0.6000 -1.0579 -1.7255 +45184TIP3 H247160 6.099 9.915 3.260 -1.2530 1.2658 -0.2543 +45185TIP3 OH247161 8.152 1.661 0.409 -0.4900 0.3626 -0.1264 +45185TIP3 H147162 8.102 1.718 0.467 -1.6333 0.6701 -1.3535 +45185TIP3 H247163 8.086 1.621 0.352 0.5832 0.2241 -1.3272 +45186TIP3 OH247164 11.546 2.097 20.297 -0.4245 0.3483 0.0397 +45186TIP3 H147165 11.622 2.156 20.296 -0.5418 0.5056 0.2072 +45186TIP3 H247166 11.577 2.019 20.342 -0.6944 0.8814 1.1956 +45187TIP3 OH247167 2.227 1.503 23.214 0.0909 0.1023 -0.3041 +45187TIP3 H147168 2.239 1.415 23.179 -0.6199 -0.2425 0.2826 +45187TIP3 H247169 2.168 1.491 23.288 -0.2312 1.1134 -0.3842 +45188TIP3 OH247170 2.780 3.599 2.259 0.5939 -0.4620 -0.8440 +45188TIP3 H147171 2.719 3.534 2.223 1.1541 -2.1739 1.1030 +45188TIP3 H247172 2.866 3.562 2.243 0.9343 -0.1658 0.2560 +45189TIP3 OH247173 5.396 0.881 3.307 0.4653 -0.4838 -0.5793 +45189TIP3 H147174 5.406 0.976 3.307 2.0913 -0.5693 -2.9396 +45189TIP3 H247175 5.334 0.863 3.236 0.2408 -1.2144 -0.2135 +45190TIP3 OH247176 2.984 7.340 3.396 0.1183 -0.4864 -0.5464 +45190TIP3 H147177 2.988 7.253 3.358 2.2221 -0.5841 -0.2130 +45190TIP3 H247178 3.067 7.350 3.444 -0.1448 1.6043 -0.4108 +45191TIP3 OH247179 11.284 8.774 20.795 0.0403 -0.5209 -0.1906 +45191TIP3 H147180 11.207 8.792 20.741 -0.7877 0.2871 1.2032 +45191TIP3 H247181 11.260 8.697 20.846 -0.7942 1.0230 1.8816 +45192TIP3 OH247182 6.620 1.630 3.368 0.2692 -0.2715 0.2418 +45192TIP3 H147183 6.589 1.714 3.334 0.4340 -0.5242 -0.5633 +45192TIP3 H247184 6.598 1.632 3.461 2.9748 1.9345 0.9762 +45193TIP3 OH247185 2.994 10.620 20.563 -0.3034 0.2837 0.5800 +45193TIP3 H147186 3.081 10.627 20.525 0.1533 0.5806 1.6276 +45193TIP3 H247187 2.975 10.527 20.564 -0.2265 0.2589 -0.1487 +45194TIP3 OH247188 1.736 7.313 19.597 0.4540 -0.4500 0.2093 +45194TIP3 H147189 1.648 7.351 19.593 0.8723 0.4872 -0.6128 +45194TIP3 H247190 1.769 7.319 19.508 1.7066 0.0846 0.6815 +45195TIP3 OH247191 1.693 3.697 4.311 -0.0391 0.6102 -0.1774 +45195TIP3 H147192 1.713 3.736 4.396 0.4521 1.8163 -0.8322 +45195TIP3 H247193 1.624 3.751 4.275 0.6193 0.8778 -1.0801 +45196TIP3 OH247194 4.499 1.558 1.334 0.1756 0.1659 -0.2429 +45196TIP3 H147195 4.409 1.563 1.366 0.5627 -1.3097 1.2492 +45196TIP3 H247196 4.512 1.466 1.314 1.2617 0.4159 -0.7493 +45197TIP3 OH247197 7.536 7.447 2.858 -0.3951 -0.3207 0.0733 +45197TIP3 H147198 7.453 7.490 2.836 -0.3796 -1.1818 -1.8661 +45197TIP3 H247199 7.533 7.437 2.953 -1.5685 1.5428 0.2905 +45198TIP3 OH247200 5.960 2.530 2.586 0.0156 -0.5057 0.0307 +45198TIP3 H147201 5.971 2.576 2.503 1.1891 -1.9181 -0.6429 +45198TIP3 H247202 5.891 2.578 2.632 -0.0106 0.8400 -1.3682 +45199TIP3 OH247203 8.237 4.720 22.028 0.1307 0.2253 -0.0849 +45199TIP3 H147204 8.251 4.773 22.106 -0.7371 -0.1693 0.3587 +45199TIP3 H247205 8.183 4.774 21.970 2.6011 1.4139 -1.4316 +45200TIP3 OH247206 10.246 10.790 3.533 -0.0995 0.4797 -0.1498 +45200TIP3 H147207 10.241 10.838 3.616 -0.2473 -0.8940 0.6808 +45200TIP3 H247208 10.309 10.720 3.551 -0.4675 -0.0972 -1.0528 +45201TIP3 OH247209 5.955 7.589 0.647 0.6835 0.1886 0.1415 +45201TIP3 H147210 5.999 7.670 0.618 0.6842 0.0730 -0.1889 +45201TIP3 H247211 5.878 7.583 0.590 0.8194 -0.1751 -0.0037 +45202TIP3 OH247212 0.481 7.100 4.066 0.4188 -0.2126 -0.3633 +45202TIP3 H147213 0.497 7.037 4.137 0.4530 0.2921 0.0855 +45202TIP3 H247214 0.551 7.084 4.003 1.0738 0.1100 0.2703 +45203TIP3 OH247215 4.637 3.425 20.567 -0.7596 0.5152 -0.2146 +45203TIP3 H147216 4.596 3.507 20.592 -0.7260 0.2224 0.8517 +45203TIP3 H247217 4.566 3.360 20.568 -0.7398 0.4756 -0.8097 +45204TIP3 OH247218 7.004 8.882 21.682 0.7201 0.1627 -0.0233 +45204TIP3 H147219 7.074 8.833 21.723 1.5282 1.9153 0.7979 +45204TIP3 H247220 7.005 8.854 21.590 1.3412 -1.0821 0.3436 +45205TIP3 OH247221 0.240 9.010 20.757 0.7537 0.7316 0.0239 +45205TIP3 H147222 0.202 9.096 20.743 0.1421 0.3013 -1.0618 +45205TIP3 H247223 0.218 8.960 20.678 -2.2499 -1.6050 2.1030 +45206TIP3 OH247224 10.835 10.066 0.481 -0.4865 -0.0115 -0.4439 +45206TIP3 H147225 10.806 10.147 0.439 0.9561 0.8497 0.1593 +45206TIP3 H247226 10.827 10.000 0.412 1.1889 1.2457 -1.9469 +45207TIP3 OH247227 3.210 3.975 2.066 -0.3178 -0.1393 -0.8410 +45207TIP3 H147228 3.185 4.002 1.977 -2.0328 3.0998 0.4629 +45207TIP3 H247229 3.288 4.027 2.085 0.8303 -1.7835 -0.8095 +45208TIP3 OH247230 7.098 3.652 19.707 -0.0634 -0.2374 0.1397 +45208TIP3 H147231 7.056 3.607 19.634 -0.8876 2.6774 -1.3463 +45208TIP3 H247232 7.175 3.693 19.669 1.2908 -1.2292 1.6929 +45209TIP3 OH247233 7.779 8.483 21.136 -0.1711 -0.3125 0.5837 +45209TIP3 H147234 7.816 8.455 21.052 0.4931 -1.1964 1.1532 +45209TIP3 H247235 7.741 8.404 21.173 -1.4750 0.3143 0.6201 +45210TIP3 OH247236 3.544 10.289 0.480 -0.3819 -0.3172 0.1460 +45210TIP3 H147237 3.570 10.213 0.532 0.5342 0.7464 1.2819 +45210TIP3 H247238 3.533 10.360 0.543 0.5685 0.9605 -1.0465 +45211TIP3 OH247239 10.463 2.435 23.212 -0.1023 0.4109 0.1165 +45211TIP3 H147240 10.442 2.361 23.154 -0.1732 -0.4184 1.1578 +45211TIP3 H247241 10.514 2.495 23.157 -0.9398 0.0903 -1.0425 +45212TIP3 OH247242 7.011 1.646 21.711 0.1464 -0.1500 -0.7394 +45212TIP3 H147243 6.988 1.598 21.631 -1.4648 1.4577 -1.3126 +45212TIP3 H247244 6.949 1.615 21.777 0.1975 -0.0758 -0.6562 +45213TIP3 OH247245 11.158 3.915 23.033 0.2395 0.1968 0.2963 +45213TIP3 H147246 11.251 3.911 23.058 -0.0292 -0.0527 1.3051 +45213TIP3 H247247 11.112 3.881 23.109 -0.8007 2.0009 0.5203 +45214TIP3 OH247248 5.573 1.262 20.845 -0.2588 0.7132 -0.2468 +45214TIP3 H147249 5.511 1.292 20.779 -1.2398 -1.2137 -0.2775 +45214TIP3 H247250 5.519 1.246 20.923 -0.2657 -2.7633 -0.7997 +45215TIP3 OH247251 6.148 9.531 20.621 -0.0077 0.3974 -0.2066 +45215TIP3 H147252 6.208 9.458 20.602 1.3037 0.8368 1.8609 +45215TIP3 H247253 6.074 9.489 20.665 0.2708 0.1923 0.0713 +45216TIP3 OH247254 5.012 10.098 2.014 -0.0181 0.0014 -0.0173 +45216TIP3 H147255 5.102 10.094 2.047 0.0664 0.7366 -0.1426 +45216TIP3 H247256 5.021 10.114 1.920 -0.2612 1.6196 0.1964 +45217TIP3 OH247257 9.477 7.901 19.722 -0.1856 -0.2119 0.1928 +45217TIP3 H147258 9.571 7.893 19.737 0.1938 -1.4885 -2.3735 +45217TIP3 H247259 9.454 7.986 19.759 2.7175 1.8931 -2.3805 +45218TIP3 OH247260 6.663 1.147 21.303 -0.3756 -0.2743 -0.0862 +45218TIP3 H147261 6.581 1.116 21.341 -0.7491 0.8000 0.0176 +45218TIP3 H247262 6.645 1.154 21.209 0.2715 -2.0580 -0.3906 +45219TIP3 OH247263 1.124 9.070 0.304 -0.2208 -0.0760 -0.0236 +45219TIP3 H147264 1.151 9.131 0.373 -1.2514 0.1464 0.1917 +45219TIP3 H247265 1.088 8.995 0.350 -2.0497 0.5902 -0.2891 +45220TIP3 OH247266 6.658 10.714 1.679 0.2457 0.4267 -0.5049 +45220TIP3 H147267 6.685 10.761 1.600 -1.6148 0.8461 -0.9486 +45220TIP3 H247268 6.611 10.779 1.731 -1.3743 -0.6187 -0.5978 +45221TIP3 OH247269 0.292 2.034 20.695 0.5857 0.3776 0.3036 +45221TIP3 H147270 0.373 2.053 20.648 1.8213 0.1605 2.2324 +45221TIP3 H247271 0.281 2.107 20.756 -0.3859 0.1487 0.4244 +45222TIP3 OH247272 7.497 1.552 1.744 0.3797 0.4733 0.2053 +45222TIP3 H147273 7.574 1.531 1.691 -0.4664 0.3757 -1.0394 +45222TIP3 H247274 7.525 1.625 1.799 1.9967 -0.9395 1.3646 +45223TIP3 OH247275 10.382 4.297 19.559 0.1014 0.8797 -0.3464 +45223TIP3 H147276 10.320 4.297 19.486 1.2976 2.0041 -1.3994 +45223TIP3 H247277 10.373 4.383 19.599 1.2249 1.1898 -0.7306 +45224TIP3 OH247278 2.431 10.855 22.549 -0.0466 -0.1189 -0.3156 +45224TIP3 H147279 2.475 10.863 22.465 0.8019 0.9135 0.1913 +45224TIP3 H247280 2.497 10.819 22.608 -0.4670 -0.3511 0.0187 +45225TIP3 OH247281 7.481 10.878 4.374 -0.1861 0.1720 -0.0038 +45225TIP3 H147282 7.478 10.974 4.377 -1.8797 0.1358 0.2856 +45225TIP3 H247283 7.462 10.851 4.464 -0.5734 -0.4350 -0.2631 +45226TIP3 OH247284 6.641 9.463 1.393 0.2092 0.0292 0.3616 +45226TIP3 H147285 6.667 9.421 1.312 0.2838 -1.3508 1.0754 +45226TIP3 H247286 6.613 9.551 1.367 2.7999 0.5977 -0.8168 +45227TIP3 OH247287 11.453 3.732 3.130 0.0234 -0.2562 -1.1119 +45227TIP3 H147288 11.464 3.667 3.200 1.4813 -0.0878 -1.1579 +45227TIP3 H247289 11.536 3.729 3.081 -0.2744 0.9240 -1.7231 +45228TIP3 OH247290 1.293 0.419 23.137 -0.2200 0.3641 -0.4112 +45228TIP3 H147291 1.356 0.397 23.206 -0.3041 -0.4502 -0.5790 +45228TIP3 H247292 1.342 0.407 23.055 -0.8868 -1.4087 -0.5960 +45229TIP3 OH247293 2.483 6.280 3.865 -0.3903 0.1039 0.1509 +45229TIP3 H147294 2.488 6.350 3.930 -1.8067 0.2889 0.1023 +45229TIP3 H247295 2.410 6.226 3.895 0.4178 -1.1254 -0.0402 +45230TIP3 OH247296 3.494 5.921 19.802 0.5073 0.1033 0.4014 +45230TIP3 H147297 3.470 5.842 19.753 1.4374 -0.3400 0.6326 +45230TIP3 H247298 3.589 5.917 19.807 0.4772 0.5256 1.6101 +45231TIP3 OH247299 7.756 7.029 4.398 -0.4114 -0.3851 0.2729 +45231TIP3 H147300 7.767 6.968 4.471 1.4706 -0.2597 0.1298 +45231TIP3 H247301 7.754 7.115 4.440 -2.4144 -0.4502 0.4134 +45232TIP3 OH247302 5.529 4.109 1.944 0.3925 -0.4961 0.0142 +45232TIP3 H147303 5.490 4.187 1.905 -0.7895 0.1313 2.2986 +45232TIP3 H247304 5.616 4.137 1.973 -0.9556 0.8773 3.1748 +45233TIP3 OH247305 5.229 9.290 19.888 0.0239 0.3132 0.4166 +45233TIP3 H147306 5.318 9.299 19.922 -0.1196 1.0987 0.6181 +45233TIP3 H247307 5.240 9.270 19.795 0.4112 -1.0245 0.7353 +45234TIP3 OH247308 5.125 10.452 0.085 0.5683 0.1436 -0.4448 +45234TIP3 H147309 5.155 10.524 0.141 -2.8873 1.2926 0.2055 +45234TIP3 H247310 5.048 10.487 0.040 0.7676 -2.1126 -2.7903 +45235TIP3 OH247311 3.455 7.475 2.916 -0.3583 0.0879 -0.1797 +45235TIP3 H147312 3.438 7.394 2.869 -2.0712 0.8389 -0.9279 +45235TIP3 H247313 3.505 7.448 2.993 -0.4385 -1.5939 -0.6782 +45236TIP3 OH247314 6.355 4.530 4.219 0.4895 0.3626 0.6194 +45236TIP3 H147315 6.387 4.483 4.296 -0.2617 1.9128 1.9297 +45236TIP3 H247316 6.263 4.506 4.212 0.7113 -0.2894 -0.2186 +45237TIP3 OH247317 9.922 1.109 0.376 -0.1405 0.7854 0.0774 +45237TIP3 H147318 10.017 1.107 0.366 -0.2603 -1.1752 -1.1723 +45237TIP3 H247319 9.906 1.062 0.458 -0.0668 0.3712 -0.1437 +45238TIP3 OH247320 4.899 10.829 0.976 0.2435 0.4468 0.0344 +45238TIP3 H147321 4.898 10.764 1.046 1.7746 2.9110 2.5784 +45238TIP3 H247322 4.984 10.819 0.934 0.7924 1.2003 0.9210 +45239TIP3 OH247323 9.730 11.410 20.630 -0.4230 -0.7229 -0.4093 +45239TIP3 H147324 9.768 11.323 20.639 0.8594 0.0522 2.8304 +45239TIP3 H247325 9.729 11.446 20.718 0.4248 3.1008 -1.7578 +45240TIP3 OH247326 5.220 2.048 3.456 -0.3357 -0.5118 0.3501 +45240TIP3 H147327 5.143 2.006 3.496 -0.0008 -1.5508 -0.0507 +45240TIP3 H247328 5.278 2.066 3.529 -0.6369 -0.4430 0.5729 +45241TIP3 OH247329 0.430 4.988 22.421 0.2626 0.3197 -0.3645 +45241TIP3 H147330 0.344 4.978 22.464 -0.8569 0.0686 -2.5356 +45241TIP3 H247331 0.486 5.025 22.489 -1.7205 1.0937 0.9494 +45242TIP3 OH247332 3.470 11.192 21.535 0.5474 0.3459 -0.2705 +45242TIP3 H147333 3.457 11.127 21.604 1.1769 0.9304 0.4259 +45242TIP3 H247334 3.502 11.142 21.461 1.7141 -0.0671 0.4843 +45243TIP3 OH247335 0.622 6.440 18.903 0.7692 0.0777 0.4897 +45243TIP3 H147336 0.635 6.345 18.906 -0.1289 -0.0664 0.1940 +45243TIP3 H247337 0.531 6.453 18.933 0.7022 0.7947 0.0177 +45244TIP3 OH247338 6.566 0.793 0.012 -0.0217 -0.4491 -0.1360 +45244TIP3 H147339 6.533 0.858 -0.050 0.2537 0.8156 1.0026 +45244TIP3 H247340 6.488 0.754 0.051 -0.1884 -0.1755 -0.1939 +45245TIP3 OH247341 0.569 3.688 20.566 -0.2701 -0.1772 -0.2976 +45245TIP3 H147342 0.509 3.716 20.635 0.1397 -0.2981 0.1091 +45245TIP3 H247343 0.620 3.766 20.546 0.5068 -0.4822 0.4610 +45246TIP3 OH247344 5.730 8.302 23.496 -0.0488 0.0517 -0.1523 +45246TIP3 H147345 5.636 8.319 23.497 0.3052 3.0385 -2.2041 +45246TIP3 H247346 5.763 8.346 23.574 -0.3713 -1.9943 1.2211 +45247TIP3 OH247347 2.440 8.383 22.914 -0.0752 0.0998 -0.4818 +45247TIP3 H147348 2.462 8.416 22.827 1.8844 0.6829 0.1761 +45247TIP3 H247349 2.458 8.458 22.972 -2.3706 0.0729 0.3410 +45248TIP3 OH247350 5.800 7.070 23.563 0.1054 -0.3854 -0.1017 +45248TIP3 H147351 5.787 7.025 23.480 -2.8055 -0.8367 0.4698 +45248TIP3 H247352 5.749 7.151 23.554 1.8255 0.8034 0.3872 +45249TIP3 OH247353 2.201 1.639 3.848 0.4343 -0.3476 -0.1191 +45249TIP3 H147354 2.106 1.635 3.861 0.5095 1.0238 1.1347 +45249TIP3 H247355 2.237 1.588 3.921 0.6764 -1.6566 -1.1103 +45250TIP3 OH247356 10.372 3.576 2.554 -0.1452 0.5651 0.0790 +45250TIP3 H147357 10.290 3.551 2.596 -0.2421 0.9188 0.0982 +45250TIP3 H247358 10.370 3.533 2.469 1.8208 -3.6209 1.8384 +45251TIP3 OH247359 2.464 9.237 21.714 0.0138 0.3843 0.1897 +45251TIP3 H147360 2.375 9.259 21.739 -0.3053 -0.5096 -0.1540 +45251TIP3 H247361 2.459 9.216 21.621 0.4886 -0.1624 0.2841 +45252TIP3 OH247362 5.601 10.665 1.471 0.3914 -0.0423 0.0720 +45252TIP3 H147363 5.637 10.720 1.402 -1.9799 2.1001 0.4258 +45252TIP3 H247364 5.588 10.580 1.429 0.3853 0.7812 -1.6887 +45253TIP3 OH247365 10.488 2.547 20.656 0.4868 0.5426 -0.0673 +45253TIP3 H147366 10.459 2.603 20.584 4.3574 -0.8861 -3.0738 +45253TIP3 H247367 10.560 2.594 20.697 -0.3858 0.4545 1.6932 +45254TIP3 OH247368 2.271 11.495 23.220 0.0362 0.2183 -0.4136 +45254TIP3 H147369 2.312 11.475 23.136 0.4323 1.0363 -0.4191 +45254TIP3 H247370 2.265 11.410 23.264 -1.3519 -0.4332 -1.7753 +45255TIP3 OH247371 3.973 3.487 23.373 0.6705 -0.1618 -0.2800 +45255TIP3 H147372 3.973 3.414 23.311 -0.6263 -0.9952 0.6566 +45255TIP3 H247373 3.983 3.447 23.459 -1.5816 0.5561 0.3963 +45256TIP3 OH247374 1.592 4.517 3.165 -0.1257 -0.6012 0.2410 +45256TIP3 H147375 1.501 4.537 3.188 0.1536 0.9802 0.1237 +45256TIP3 H247376 1.588 4.479 3.078 -0.6177 0.3373 -0.1586 +45257TIP3 OH247377 11.657 0.514 4.093 0.4948 -0.3219 -0.1849 +45257TIP3 H147378 11.719 0.585 4.109 -0.4870 0.8192 -1.2447 +45257TIP3 H247379 11.691 0.441 4.144 -0.6473 1.9731 4.4811 +45258TIP3 OH247380 1.342 2.692 3.680 0.1232 0.0285 0.2092 +45258TIP3 H147381 1.365 2.690 3.587 0.2589 0.4675 0.2304 +45258TIP3 H247382 1.311 2.603 3.699 -0.6072 0.1414 -0.4286 +45259TIP3 OH247383 1.977 4.003 23.572 0.1023 -0.7033 -0.3510 +45259TIP3 H147384 1.986 4.044 23.485 1.0553 -0.6199 -0.2178 +45259TIP3 H247385 2.043 3.935 23.573 -1.2711 -2.0935 -0.4526 +45260TIP3 OH247386 8.159 2.169 23.570 -0.2859 -0.1367 -0.0563 +45260TIP3 H147387 8.158 2.130 23.482 0.0383 -2.0919 0.7648 +45260TIP3 H247388 8.068 2.167 23.598 -0.2963 -0.1046 -0.0863 +45261TIP3 OH247389 8.657 7.610 20.253 -0.3042 -0.1835 0.1529 +45261TIP3 H147390 8.607 7.530 20.238 -2.4059 0.8299 1.2718 +45261TIP3 H247391 8.654 7.656 20.169 1.5776 -1.5664 -0.7242 +45262TIP3 OH247392 3.949 0.085 23.018 0.4245 -0.2524 0.3172 +45262TIP3 H147393 3.971 0.124 22.934 0.0242 -0.5927 0.0479 +45262TIP3 H247394 4.034 0.061 23.056 0.5521 -1.3220 -0.5911 +45263TIP3 OH247395 2.286 8.161 3.461 0.0558 0.0307 0.1396 +45263TIP3 H147396 2.322 8.249 3.473 -0.4826 0.2540 0.1488 +45263TIP3 H247397 2.242 8.164 3.376 0.2218 -0.2940 0.0433 +45264TIP3 OH247398 5.598 4.777 1.448 -0.6193 0.2614 -0.4760 +45264TIP3 H147399 5.615 4.799 1.357 -1.0352 -0.1568 -0.6585 +45264TIP3 H247400 5.654 4.836 1.498 -0.2095 0.3248 -1.0082 +45265TIP3 OH247401 11.101 2.405 20.373 0.2437 0.1185 0.1794 +45265TIP3 H147402 11.150 2.381 20.451 0.0060 0.0754 0.3156 +45265TIP3 H247403 11.158 2.381 20.300 0.0685 -0.7453 0.3144 +45266TIP3 OH247404 9.952 3.846 21.809 0.2894 0.4234 0.1943 +45266TIP3 H147405 9.901 3.927 21.812 -1.6710 -0.7644 2.2383 +45266TIP3 H247406 10.017 3.856 21.878 -0.0333 0.2610 0.5311 +45267TIP3 OH247407 8.510 5.725 1.146 -0.0956 0.0315 0.6433 +45267TIP3 H147408 8.584 5.676 1.183 -0.7401 -0.4471 1.3084 +45267TIP3 H247409 8.433 5.685 1.185 -0.6875 0.8455 0.3187 +45268TIP3 OH247410 2.935 10.550 3.382 0.5060 0.1136 -0.5257 +45268TIP3 H147411 2.883 10.627 3.357 -0.6034 -0.6831 -0.7560 +45268TIP3 H247412 2.912 10.534 3.474 -0.0495 -0.5250 -0.7649 +45269TIP3 OH247413 10.359 2.269 19.800 -0.4160 -0.6719 0.0607 +45269TIP3 H147414 10.373 2.352 19.754 0.1376 -0.3336 0.8267 +45269TIP3 H247415 10.264 2.264 19.810 -0.5289 -0.6222 -0.8669 +45270TIP3 OH247416 5.294 3.121 22.634 0.4872 0.8048 0.2188 +45270TIP3 H147417 5.313 3.170 22.715 -0.6252 0.4862 0.6902 +45270TIP3 H247418 5.202 3.098 22.641 0.8230 -0.8555 -0.2636 +45271TIP3 OH247419 7.403 3.178 4.201 -0.0954 0.1702 0.1060 +45271TIP3 H147420 7.409 3.086 4.176 -1.7601 -0.6219 2.3468 +45271TIP3 H247421 7.311 3.192 4.221 0.0819 2.4121 -0.4088 +45272TIP3 OH247422 9.528 8.933 20.823 -0.0155 0.0230 0.1402 +45272TIP3 H147423 9.556 9.023 20.803 -0.4408 0.3284 0.9038 +45272TIP3 H247424 9.606 8.892 20.860 0.2615 -0.0176 -0.4661 +45273TIP3 OH247425 5.932 1.953 0.790 -0.4348 -0.3118 -0.3836 +45273TIP3 H147426 5.842 1.924 0.775 -0.1920 -0.6493 -1.2633 +45273TIP3 H247427 5.982 1.872 0.800 -0.2659 -0.1207 0.3635 +45274TIP3 OH247428 8.745 0.593 0.923 0.0264 -0.6939 0.2868 +45274TIP3 H147429 8.660 0.596 0.879 0.3991 -0.0321 -0.4283 +45274TIP3 H247430 8.797 0.533 0.870 -0.0114 -1.1277 0.7455 +45275TIP3 OH247431 8.714 4.739 22.760 0.2999 -0.2246 -0.4850 +45275TIP3 H147432 8.776 4.769 22.826 -0.9495 -1.8725 1.5412 +45275TIP3 H247433 8.630 4.774 22.787 -0.2820 -1.1745 -1.0006 +45276TIP3 OH247434 2.252 3.897 22.668 0.7613 0.1212 -0.2303 +45276TIP3 H147435 2.299 3.814 22.659 -0.2776 -0.4677 -0.4249 +45276TIP3 H247436 2.296 3.956 22.606 2.9328 0.4184 1.4729 +45277TIP3 OH247437 4.091 5.380 3.369 -0.3931 -0.1483 0.2891 +45277TIP3 H147438 4.183 5.406 3.376 -0.2670 -0.6767 0.7298 +45277TIP3 H247439 4.080 5.315 3.439 -1.3934 0.7451 0.9994 +45278TIP3 OH247440 8.244 4.003 0.339 0.3214 -0.3224 0.0094 +45278TIP3 H147441 8.224 4.088 0.300 0.7355 -0.5508 -0.7191 +45278TIP3 H247442 8.277 4.024 0.427 0.8653 0.3038 -0.3357 +45279TIP3 OH247443 2.523 1.272 1.671 -0.2096 0.3330 -0.1706 +45279TIP3 H147444 2.442 1.290 1.622 0.2672 2.0513 -0.3909 +45279TIP3 H247445 2.513 1.322 1.752 1.0724 1.4539 -0.6738 +45280TIP3 OH247446 3.860 7.105 0.609 -0.3359 0.2547 0.0403 +45280TIP3 H147447 3.891 7.160 0.681 1.1619 0.8157 -0.9790 +45280TIP3 H247448 3.766 7.097 0.623 -0.2564 1.3849 1.3597 +45281TIP3 OH247449 3.282 9.582 22.598 -0.6239 -0.2823 0.0093 +45281TIP3 H147450 3.298 9.670 22.632 -0.4212 -0.4033 0.2232 +45281TIP3 H247451 3.359 9.562 22.546 -0.2882 -0.6753 0.6541 +45282TIP3 OH247452 10.426 8.331 2.144 -0.2361 0.3090 -0.7757 +45282TIP3 H147453 10.346 8.373 2.176 0.1655 0.9390 -0.5944 +45282TIP3 H247454 10.409 8.315 2.051 -0.9583 -0.4829 -0.5227 +45283TIP3 OH247455 8.170 9.642 0.445 -0.2755 0.1492 0.2048 +45283TIP3 H147456 8.076 9.655 0.458 0.0525 0.9266 2.0758 +45283TIP3 H247457 8.210 9.664 0.529 1.4122 -2.3740 0.1962 +45284TIP3 OH247458 5.879 10.770 1.479 0.3235 -0.0054 0.4229 +45284TIP3 H147459 5.922 10.692 1.442 0.3903 -0.1668 0.8381 +45284TIP3 H247460 5.878 10.754 1.573 3.5495 2.0553 0.9361 +45285TIP3 OH247461 1.404 0.756 2.763 -0.3266 -0.1875 -0.0420 +45285TIP3 H147462 1.454 0.702 2.702 0.2883 1.0243 -0.6380 +45285TIP3 H247463 1.371 0.829 2.710 -1.4374 -0.1398 0.6730 +45286TIP3 OH247464 1.386 6.011 0.026 -0.1991 -0.2014 -0.1136 +45286TIP3 H147465 1.409 6.098 -0.007 0.0781 -0.6721 -1.1813 +45286TIP3 H247466 1.466 5.980 0.068 0.1598 -0.5398 -1.0343 +45287TIP3 OH247467 9.130 11.108 21.400 -0.0147 -0.2866 -0.7232 +45287TIP3 H147468 9.037 11.088 21.392 -0.1176 0.9008 -3.1000 +45287TIP3 H247469 9.135 11.163 21.478 -1.1837 -0.8226 -0.2321 +45288TIP3 OH247470 3.306 4.324 20.379 0.0284 0.1481 -0.4717 +45288TIP3 H147471 3.277 4.359 20.464 0.2845 -0.9040 0.0605 +45288TIP3 H247472 3.369 4.388 20.347 1.6311 -0.5246 1.1918 +45289TIP3 OH247473 9.909 1.088 23.079 -0.4819 0.1721 -0.0335 +45289TIP3 H147474 9.817 1.104 23.059 -0.8097 1.6517 2.2524 +45289TIP3 H247475 9.908 1.028 23.153 0.2986 1.1982 0.8502 +45290TIP3 OH247476 6.354 8.621 1.469 -0.4988 -0.1189 0.1288 +45290TIP3 H147477 6.268 8.661 1.454 -0.0044 0.3960 -1.4906 +45290TIP3 H247478 6.353 8.542 1.416 0.9394 1.2318 -2.0442 +45291TIP3 OH247479 8.966 4.328 22.004 -0.5135 -0.8219 0.3522 +45291TIP3 H147480 8.953 4.379 21.924 -2.2314 0.7543 1.5681 +45291TIP3 H247481 9.057 4.345 22.028 -0.8160 1.1348 0.3102 +45292TIP3 OH247482 10.576 5.370 0.884 1.0285 -0.5379 0.1613 +45292TIP3 H147483 10.488 5.342 0.859 0.9820 -1.4156 1.2910 +45292TIP3 H247484 10.562 5.430 0.958 1.2984 0.5640 -0.6445 +45293TIP3 OH247485 3.618 5.384 2.909 0.0634 0.0026 -0.7845 +45293TIP3 H147486 3.620 5.401 2.815 1.9167 -0.3633 -0.8611 +45293TIP3 H247487 3.627 5.470 2.949 -0.3014 0.1177 -0.9428 +45294TIP3 OH247488 9.258 7.174 2.520 -0.5202 0.8938 0.1839 +45294TIP3 H147489 9.191 7.108 2.502 1.1587 -0.2698 -2.5528 +45294TIP3 H247490 9.308 7.138 2.593 -0.9020 0.1402 0.0827 +45295TIP3 OH247491 11.633 0.700 22.862 -0.0704 -0.1184 -0.5566 +45295TIP3 H147492 11.626 0.723 22.769 4.6751 1.5022 -0.7732 +45295TIP3 H247493 11.588 0.772 22.907 -1.3596 -0.2857 -1.5058 +45296TIP3 OH247494 8.438 3.471 21.130 0.1673 0.6202 -0.3646 +45296TIP3 H147495 8.462 3.466 21.037 -0.0535 -0.6038 -0.3656 +45296TIP3 H247496 8.342 3.466 21.130 0.0131 2.6390 -0.1718 +45297TIP3 OH247497 7.129 6.654 19.493 0.2964 -0.1387 -0.4897 +45297TIP3 H147498 7.054 6.661 19.434 0.0236 1.4355 -0.0030 +45297TIP3 H247499 7.191 6.598 19.446 -0.5328 -0.1821 -1.5815 +45298TIP3 OH247500 10.975 6.500 18.981 0.2826 -0.2912 -0.4297 +45298TIP3 H147501 10.918 6.448 19.038 1.0924 -1.7703 -0.9025 +45298TIP3 H247502 10.920 6.519 18.904 0.6092 -2.4420 -1.2692 +45299TIP3 OH247503 10.516 4.023 20.818 -0.2479 -0.0539 -0.0625 +45299TIP3 H147504 10.500 3.937 20.856 -0.1083 -1.3383 -2.6635 +45299TIP3 H247505 10.436 4.072 20.833 -0.8676 -1.1353 0.2562 +45300TIP3 OH247506 6.740 0.240 21.795 0.0841 -0.7109 0.2131 +45300TIP3 H147507 6.685 0.166 21.772 -0.9126 0.7493 -2.5082 +45300TIP3 H247508 6.802 0.248 21.723 1.6454 -0.2322 1.5572 +45301TIP3 OH247509 4.256 2.529 3.172 -0.8372 0.3198 -0.0221 +45301TIP3 H147510 4.278 2.551 3.081 1.0651 -0.9537 0.0630 +45301TIP3 H247511 4.161 2.522 3.172 -0.8178 -2.2190 -2.6225 +45302TIP3 OH247512 0.940 7.852 22.737 0.4757 -0.9304 0.3682 +45302TIP3 H147513 0.890 7.792 22.682 -0.3677 -0.2428 0.3707 +45302TIP3 H247514 0.930 7.817 22.826 -0.1305 -0.7230 0.3876 +45303TIP3 OH247515 3.929 4.327 23.474 -0.4334 -0.6402 0.7833 +45303TIP3 H147516 3.952 4.411 23.514 0.0351 0.0161 -0.7921 +45303TIP3 H247517 3.872 4.351 23.401 -0.8439 -1.7626 0.7209 +45304TIP3 OH247518 7.144 5.593 4.973 0.7429 -0.0062 0.5181 +45304TIP3 H147519 7.160 5.605 4.879 0.7537 -1.8280 0.2373 +45304TIP3 H247520 7.222 5.629 5.015 0.5504 1.2154 -0.1345 +45305TIP3 OH247521 3.904 8.230 22.377 -0.1190 -0.1956 0.1541 +45305TIP3 H147522 3.826 8.231 22.323 -1.1029 -0.0744 1.5211 +45305TIP3 H247523 3.974 8.263 22.321 -0.8570 -1.1160 -1.3532 +45306TIP3 OH247524 4.167 3.950 3.181 -0.6481 -0.2002 0.8195 +45306TIP3 H147525 4.166 4.044 3.198 -1.4341 0.3373 -1.7243 +45306TIP3 H247526 4.238 3.938 3.118 -2.1960 -0.8166 -0.9125 +45307TIP3 OH247527 3.298 5.482 3.506 -0.1864 0.7292 0.3498 +45307TIP3 H147528 3.388 5.514 3.511 0.0622 0.5909 -2.0501 +45307TIP3 H247529 3.303 5.405 3.449 -1.7031 0.1497 0.9445 +45308TIP3 OH247530 1.730 5.912 21.637 0.2111 0.2374 0.2347 +45308TIP3 H147531 1.801 5.863 21.597 1.6865 1.9594 0.6233 +45308TIP3 H247532 1.651 5.873 21.600 1.3744 -0.7407 -1.3908 +45309TIP3 OH247533 7.013 8.886 21.410 -0.4194 0.4118 -0.0820 +45309TIP3 H147534 6.985 8.833 21.335 -2.1795 -0.7285 1.2907 +45309TIP3 H247535 7.107 8.870 21.417 -0.1867 0.6254 -2.0715 +45310TIP3 OH247536 1.598 0.576 23.435 -0.6537 0.3216 0.4610 +45310TIP3 H147537 1.618 0.528 23.355 -0.2468 0.3194 0.5622 +45310TIP3 H247538 1.613 0.513 23.505 1.3166 0.9963 0.7006 +45311TIP3 OH247539 3.642 0.650 1.080 -0.0923 -0.3153 0.5762 +45311TIP3 H147540 3.645 0.557 1.059 1.7981 -0.5398 1.5896 +45311TIP3 H247541 3.552 0.676 1.062 -1.2084 -2.7733 2.0456 +45312TIP3 OH247542 2.769 10.627 19.701 0.1671 0.0787 0.1910 +45312TIP3 H147543 2.805 10.613 19.788 -0.0188 0.2872 0.3023 +45312TIP3 H247544 2.776 10.542 19.658 2.7696 0.6002 -0.5464 +45313TIP3 OH247545 3.387 0.351 1.495 -0.5952 -0.7304 -0.4861 +45313TIP3 H147546 3.349 0.413 1.433 1.1890 0.0827 -0.8254 +45313TIP3 H247547 3.402 0.272 1.443 2.5840 0.5159 -1.7437 +45314TIP3 OH247548 0.373 0.137 1.256 -0.5140 -0.1211 -0.6051 +45314TIP3 H147549 0.382 0.080 1.180 -1.9666 1.0339 -1.6992 +45314TIP3 H247550 0.391 0.225 1.222 0.8589 0.2006 0.8569 +45315TIP3 OH247551 1.055 6.418 3.100 -0.0012 -0.0558 0.8495 +45315TIP3 H147552 1.061 6.412 3.196 0.5867 1.5063 0.9363 +45315TIP3 H247553 0.996 6.491 3.084 1.0082 0.6206 0.0565 +45316TIP3 OH247554 2.430 9.287 1.418 0.0268 -0.2557 0.6808 +45316TIP3 H147555 2.521 9.297 1.391 -0.1302 0.6846 0.4669 +45316TIP3 H247556 2.381 9.342 1.357 -0.6495 -0.4997 1.0002 +45317TIP3 OH247557 6.989 0.386 1.357 -0.0273 -0.8293 0.2512 +45317TIP3 H147558 7.077 0.419 1.376 -0.4624 0.1410 0.6649 +45317TIP3 H247559 6.964 0.338 1.437 -0.3670 0.0032 0.6592 +45318TIP3 OH247560 11.170 11.297 1.890 -0.2116 -0.2690 0.1404 +45318TIP3 H147561 11.144 11.215 1.931 0.3142 -1.0433 -1.0183 +45318TIP3 H247562 11.099 11.316 1.829 -0.7263 0.5793 0.9899 +45319TIP3 OH247563 8.840 2.453 22.381 0.2648 -0.4619 -0.3799 +45319TIP3 H147564 8.931 2.422 22.373 0.4829 -0.0300 0.2581 +45319TIP3 H247565 8.849 2.542 22.415 -0.4002 -0.3719 -0.4306 +45320TIP3 OH247566 5.605 0.929 0.427 0.1333 -0.3070 0.1543 +45320TIP3 H147567 5.632 0.997 0.488 -0.3799 -1.2240 1.4427 +45320TIP3 H247568 5.681 0.915 0.371 -0.0138 1.8446 -0.6633 +45321TIP3 OH247569 5.503 10.678 21.348 -0.5709 0.3501 0.1650 +45321TIP3 H147570 5.414 10.701 21.323 0.0144 0.6092 -1.8661 +45321TIP3 H247571 5.527 10.607 21.289 0.2152 -0.4657 1.4199 +45322TIP3 OH247572 8.730 8.354 4.168 -0.2297 0.4385 -0.3115 +45322TIP3 H147573 8.789 8.408 4.220 -0.2440 -0.3942 0.5942 +45322TIP3 H247574 8.737 8.266 4.206 -0.5013 -0.1213 -1.4957 +45323TIP3 OH247575 11.342 0.990 21.682 0.4705 0.1418 0.2794 +45323TIP3 H147576 11.335 1.074 21.728 -0.3468 0.2996 -0.1082 +45323TIP3 H247577 11.305 0.926 21.743 0.3132 0.1961 0.2413 +45324TIP3 OH247578 0.602 9.533 0.973 0.1600 0.2894 -0.4248 +45324TIP3 H147579 0.544 9.498 1.041 -0.2972 -0.6959 -1.2866 +45324TIP3 H247580 0.553 9.605 0.934 -0.4322 -0.4146 -1.0202 +45325TIP3 OH247581 3.712 10.088 21.629 0.7346 -0.7713 -0.2590 +45325TIP3 H147582 3.801 10.118 21.615 0.6668 -0.7568 -0.6577 +45325TIP3 H247583 3.711 9.998 21.596 0.9560 -1.2581 0.9949 +45326TIP3 OH247584 3.251 3.715 2.054 -0.2968 0.0737 0.1549 +45326TIP3 H147585 3.264 3.673 1.968 -0.0010 0.4286 0.0269 +45326TIP3 H247586 3.218 3.802 2.033 -1.0805 -0.1527 0.4281 +45327TIP3 OH247587 6.684 0.760 0.644 0.0113 0.1999 0.3452 +45327TIP3 H147588 6.671 0.700 0.570 -1.7879 -0.5083 1.1898 +45327TIP3 H247589 6.675 0.704 0.722 -2.2685 1.6086 1.1669 +45328TIP3 OH247590 9.677 6.640 0.863 0.3153 -0.1323 -0.2242 +45328TIP3 H147591 9.589 6.617 0.891 -0.8258 1.8486 -1.9034 +45328TIP3 H247592 9.716 6.684 0.939 0.1636 -1.6278 0.7572 +45329TIP3 OH247593 2.621 4.559 1.792 0.2893 0.8575 -0.4361 +45329TIP3 H147594 2.552 4.575 1.856 -0.5691 -3.2093 -0.1085 +45329TIP3 H247595 2.702 4.563 1.843 -0.2999 -1.1687 0.7714 +45330TIP3 OH247596 5.897 10.887 0.095 -0.3289 -0.5076 1.0082 +45330TIP3 H147597 5.812 10.843 0.103 -1.0227 0.4268 -0.6815 +45330TIP3 H247598 5.958 10.817 0.069 -1.3959 -0.5934 -1.5594 +45331TIP3 OH247599 5.289 5.860 22.373 -0.3643 0.3701 0.3590 +45331TIP3 H147600 5.196 5.844 22.389 -0.2854 1.3491 2.0051 +45331TIP3 H247601 5.314 5.925 22.438 1.5156 0.0495 0.0252 +45332TIP3 OH247602 8.753 1.425 22.583 -0.3246 0.4525 0.2329 +45332TIP3 H147603 8.670 1.466 22.606 -0.8252 -0.4814 0.1135 +45332TIP3 H247604 8.734 1.376 22.503 0.2382 -0.0884 0.4245 +45333TIP3 OH247605 9.405 8.890 2.668 -0.4094 0.0877 -0.0778 +45333TIP3 H147606 9.391 8.981 2.696 -0.5514 0.1339 -0.2965 +45333TIP3 H247607 9.489 8.866 2.708 0.1267 0.6509 -0.8449 +45334TIP3 OH247608 10.548 9.061 2.856 -0.2190 0.1117 0.1755 +45334TIP3 H147609 10.605 9.135 2.835 1.7790 -1.6301 -0.8965 +45334TIP3 H247610 10.492 9.093 2.926 -0.2905 3.0262 -1.0562 +45335TIP3 OH247611 10.749 9.010 22.803 0.2670 -0.3648 0.4136 +45335TIP3 H147612 10.774 8.923 22.836 1.2822 0.1919 1.1749 +45335TIP3 H247613 10.738 9.063 22.882 -1.1330 0.0138 -0.0094 +45336TIP3 OH247614 9.642 3.518 1.347 0.3010 -0.7708 -0.1335 +45336TIP3 H147615 9.676 3.607 1.339 1.3642 -1.1826 -0.4822 +45336TIP3 H247616 9.558 3.519 1.301 0.0204 0.1842 0.3768 +45337TIP3 OH247617 4.783 2.922 20.303 0.2690 -0.8020 -0.1201 +45337TIP3 H147618 4.875 2.947 20.291 -0.4488 2.1261 -0.2923 +45337TIP3 H247619 4.741 2.944 20.220 -0.8659 -0.5711 0.4924 +45338TIP3 OH247620 2.483 10.730 4.222 -0.3481 -0.5162 0.6598 +45338TIP3 H147621 2.441 10.653 4.260 -0.6778 -0.1622 1.0226 +45338TIP3 H247622 2.513 10.780 4.298 -2.2414 0.9099 0.5366 +45339TIP3 OH247623 11.276 6.599 22.542 -0.2104 -0.1362 0.2304 +45339TIP3 H147624 11.285 6.685 22.584 -0.4275 0.2342 -0.4607 +45339TIP3 H247625 11.363 6.580 22.508 -0.6145 0.8259 -1.4932 +45340TIP3 OH247626 1.858 3.213 22.946 -0.2669 0.7764 0.1287 +45340TIP3 H147627 1.902 3.284 22.899 -0.3872 1.3530 0.8710 +45340TIP3 H247628 1.765 3.227 22.930 -0.2144 -0.5317 -1.5661 +45341TIP3 OH247629 5.329 1.719 20.701 0.3422 -0.1511 -0.1576 +45341TIP3 H147630 5.274 1.789 20.736 0.1514 -1.8319 3.3332 +45341TIP3 H247631 5.267 1.654 20.667 0.3949 -0.0700 -0.4164 +45342TIP3 OH247632 4.676 10.258 20.950 0.2838 -0.2729 -0.1840 +45342TIP3 H147633 4.700 10.238 21.041 0.1180 -1.3980 -0.3718 +45342TIP3 H247634 4.758 10.251 20.902 0.7834 2.2962 0.1412 +45343TIP3 OH247635 2.570 1.895 19.522 0.3642 0.3952 0.1800 +45343TIP3 H147636 2.605 1.980 19.550 -0.0366 0.1315 1.5442 +45343TIP3 H247637 2.625 1.870 19.447 1.5637 1.0870 0.8028 +45344TIP3 OH247638 4.253 6.855 4.676 0.0368 -0.1214 0.2830 +45344TIP3 H147639 4.214 6.896 4.599 -1.1332 -0.1020 0.8614 +45344TIP3 H247640 4.179 6.817 4.724 1.0447 -2.9864 -0.2308 +45345TIP3 OH247641 5.234 10.019 1.264 -1.0656 0.0619 0.5577 +45345TIP3 H147642 5.172 10.011 1.191 -1.2708 -0.2589 0.7646 +45345TIP3 H247643 5.189 10.075 1.327 -0.9028 0.3086 0.4563 +45346TIP3 OH247644 11.520 11.569 22.831 -0.6233 0.0532 -0.4615 +45346TIP3 H147645 11.445 11.526 22.872 -0.9699 0.3218 -0.8151 +45346TIP3 H247646 11.499 11.662 22.833 -0.2156 0.1479 -0.3978 +45347TIP3 OH247647 9.332 8.743 0.934 -0.4577 -0.2114 -0.2148 +45347TIP3 H147648 9.364 8.831 0.955 0.4871 -0.7628 0.7292 +45347TIP3 H247649 9.410 8.692 0.915 -0.8156 -1.3370 1.1524 +45348TIP3 OH247650 3.568 7.294 22.932 -0.1590 0.0190 0.5450 +45348TIP3 H147651 3.642 7.273 22.989 1.5915 -1.4135 -2.0027 +45348TIP3 H247652 3.500 7.232 22.957 -0.2794 0.8694 2.4513 +45349TIP3 OH247653 3.520 1.603 20.392 -0.0341 0.4687 -0.0540 +45349TIP3 H147654 3.550 1.525 20.438 -1.2090 -1.3338 -2.1551 +45349TIP3 H247655 3.562 1.599 20.307 -2.0068 0.7438 -1.1095 +45350TIP3 OH247656 7.627 8.101 1.246 -0.6612 -0.2330 -0.4949 +45350TIP3 H147657 7.631 8.182 1.297 -1.4869 0.3865 -1.3863 +45350TIP3 H247658 7.661 8.126 1.160 -2.3784 -0.4255 -1.2635 +45351TIP3 OH247659 2.087 2.041 1.842 0.0422 -0.3491 0.3153 +45351TIP3 H147660 2.030 2.117 1.828 -0.0389 -0.5355 -0.4284 +45351TIP3 H247661 2.111 2.013 1.754 -0.4941 -1.6119 0.5436 +45352TIP3 OH247662 6.447 10.479 21.436 0.6372 -0.2104 0.3368 +45352TIP3 H147663 6.379 10.524 21.386 -1.2770 -2.3841 0.8055 +45352TIP3 H247664 6.424 10.494 21.528 2.3062 1.1346 0.5759 +45353TIP3 OH247665 9.799 0.355 19.041 0.0331 -0.3623 0.1955 +45353TIP3 H147666 9.860 0.282 19.034 1.2296 0.2385 2.9693 +45353TIP3 H247667 9.824 0.415 18.971 1.0000 -1.2520 -0.2413 +45354TIP3 OH247668 1.317 10.724 3.561 -0.3657 -0.4476 0.3015 +45354TIP3 H147669 1.365 10.650 3.599 -1.5442 -1.5866 -0.3542 +45354TIP3 H247670 1.246 10.742 3.623 -1.0467 -0.9400 -0.3285 +45355TIP3 OH247671 6.434 3.167 20.207 -0.2676 -0.2150 0.3536 +45355TIP3 H147672 6.393 3.084 20.231 -0.6288 -0.0858 0.1969 +45355TIP3 H247673 6.362 3.231 20.212 -0.5486 -0.3082 -1.8482 +45356TIP3 OH247674 1.915 6.313 1.530 -0.0555 -0.5132 -0.2195 +45356TIP3 H147675 1.824 6.302 1.559 0.1542 -1.2719 0.1703 +45356TIP3 H247676 1.908 6.329 1.436 -0.6035 -0.3077 -0.1531 +45357TIP3 OH247677 9.266 3.257 3.764 -0.3740 -0.3351 0.5749 +45357TIP3 H147678 9.244 3.165 3.751 0.4742 -0.6966 1.5975 +45357TIP3 H247679 9.229 3.280 3.849 0.1198 0.0272 0.7005 +45358TIP3 OH247680 1.220 9.525 23.133 0.0586 0.3816 0.3135 +45358TIP3 H147681 1.188 9.600 23.084 -1.7281 0.5368 1.6440 +45358TIP3 H247682 1.231 9.456 23.067 1.1296 1.5877 -0.8163 +45359TIP3 OH247683 7.775 3.974 0.488 -0.5478 0.1423 0.2961 +45359TIP3 H147684 7.685 3.991 0.461 -0.7213 0.5639 1.1047 +45359TIP3 H247685 7.825 4.048 0.454 -0.7294 0.5618 0.9182 +45360TIP3 OH247686 10.311 3.127 21.375 0.2095 0.4053 0.0415 +45360TIP3 H147687 10.353 3.076 21.306 -0.4652 0.8416 -0.7143 +45360TIP3 H247688 10.279 3.062 21.437 1.4204 0.0397 0.3101 +45361TIP3 OH247689 8.220 0.737 20.971 0.2194 -0.0932 0.6132 +45361TIP3 H147690 8.152 0.689 21.017 0.4399 -0.1872 0.8426 +45361TIP3 H247691 8.291 0.744 21.034 0.0247 0.9123 0.7386 +45362TIP3 OH247692 0.128 4.483 20.567 -0.2765 -0.2601 0.4397 +45362TIP3 H147693 0.097 4.410 20.622 1.1664 -1.4504 -0.2677 +45362TIP3 H247694 0.216 4.501 20.600 -1.0987 2.1539 1.5243 +45363TIP3 OH247695 6.620 5.391 1.465 -0.1403 -0.0115 0.0988 +45363TIP3 H147696 6.698 5.430 1.425 -0.9526 0.5757 -0.9587 +45363TIP3 H247697 6.625 5.298 1.443 -1.7059 0.5966 -3.4704 +45364TIP3 OH247698 7.283 7.391 22.966 0.6628 -0.2855 -0.2383 +45364TIP3 H147699 7.315 7.304 22.941 0.7123 -0.5122 0.6017 +45364TIP3 H247700 7.207 7.375 23.021 0.2705 0.2220 -0.6216 +45365TIP3 OH247701 1.793 0.282 20.656 -0.4802 -0.9936 -0.1984 +45365TIP3 H147702 1.799 0.227 20.734 -2.3111 -0.2184 0.5469 +45365TIP3 H247703 1.856 0.352 20.671 -1.4258 -0.3610 1.0604 +45366TIP3 OH247704 7.548 9.132 1.554 0.4527 -0.2303 -0.3676 +45366TIP3 H147705 7.537 9.198 1.486 -1.1290 -1.0425 -0.9621 +45366TIP3 H247706 7.566 9.051 1.505 0.6156 -0.5796 0.2602 +45367TIP3 OH247707 7.792 10.779 20.098 -0.5926 -0.3018 0.2154 +45367TIP3 H147708 7.835 10.829 20.029 -0.0869 -0.6402 0.2726 +45367TIP3 H247709 7.699 10.786 20.079 -0.4036 -2.3484 -1.9034 +45368TIP3 OH247710 5.022 2.965 20.178 0.1619 0.7954 0.1390 +45368TIP3 H147711 5.071 2.919 20.246 -2.0470 -0.7551 0.7847 +45368TIP3 H247712 5.059 2.932 20.096 -1.6219 -2.6770 0.5532 +45369TIP3 OH247713 8.861 8.933 20.067 -0.2876 0.0221 0.5231 +45369TIP3 H147714 8.820 8.876 20.002 0.8634 -0.6534 0.3560 +45369TIP3 H247715 8.895 9.007 20.016 -0.0031 -0.1602 0.4422 +45370TIP3 OH247716 5.887 4.420 23.012 -0.2865 0.2676 0.2717 +45370TIP3 H147717 5.889 4.455 22.923 1.4962 -2.5948 -0.9693 +45370TIP3 H247718 5.809 4.365 23.015 -0.6030 0.7278 0.6691 +45371TIP3 OH247719 2.393 7.183 23.530 0.6634 -0.0118 -0.1798 +45371TIP3 H147720 2.466 7.123 23.518 1.3593 0.9735 -1.0721 +45371TIP3 H247721 2.418 7.236 23.606 1.5289 1.1796 -1.2419 +45372TIP3 OH247722 0.354 10.268 2.832 0.2823 -0.0846 0.3363 +45372TIP3 H147723 0.423 10.217 2.789 0.4384 -1.6592 2.2997 +45372TIP3 H247724 0.275 10.216 2.821 -0.8666 2.0067 -2.4487 +45373TIP3 OH247725 5.071 6.857 4.832 -0.1942 -0.1330 -0.3045 +45373TIP3 H147726 5.100 6.827 4.745 2.0263 1.3943 -0.1631 +45373TIP3 H247727 5.102 6.947 4.838 -1.1602 0.1202 1.7353 +45374TIP3 OH247728 10.620 6.038 0.399 -0.4423 -0.7679 -0.1725 +45374TIP3 H147729 10.609 6.072 0.487 -1.8713 -2.1807 0.2504 +45374TIP3 H247730 10.639 6.114 0.345 1.6419 -0.0049 1.5066 +45375TIP3 OH247731 2.582 7.453 3.345 0.6527 -0.3191 0.1454 +45375TIP3 H147732 2.520 7.513 3.387 -0.0737 1.0425 -2.6323 +45375TIP3 H247733 2.554 7.366 3.373 -0.3427 0.4379 1.6694 +45376TIP3 OH247734 10.751 6.222 20.896 0.4189 -0.0668 -0.1327 +45376TIP3 H147735 10.830 6.270 20.869 1.4364 -1.9357 -0.6298 +45376TIP3 H247736 10.700 6.214 20.815 0.2693 0.1285 -0.0579 +45377TIP3 OH247737 2.528 9.864 2.664 0.0692 -0.1423 0.3729 +45377TIP3 H147738 2.444 9.819 2.659 0.0031 -0.1018 0.9898 +45377TIP3 H247739 2.589 9.806 2.619 -0.3625 0.0152 -0.4226 +45378TIP3 OH247740 4.228 10.303 20.176 -0.9438 0.1007 -0.1609 +45378TIP3 H147741 4.185 10.226 20.138 2.0698 -0.9363 -1.7764 +45378TIP3 H247742 4.303 10.319 20.119 0.3774 2.2938 2.0068 +45379TIP3 OH247743 3.170 9.624 23.170 -0.0559 -0.4916 0.3919 +45379TIP3 H147744 3.099 9.653 23.112 1.8108 -0.3294 -1.9773 +45379TIP3 H247745 3.198 9.704 23.214 -1.0615 -0.4926 1.0783 +45380TIP3 OH247746 8.898 10.559 3.868 0.0948 0.0421 -0.4420 +45380TIP3 H147747 8.942 10.501 3.930 -2.8966 -2.0607 -0.0954 +45380TIP3 H247748 8.876 10.503 3.794 -0.9364 1.3050 -1.1325 +45381TIP3 OH247749 5.451 5.227 19.222 0.0709 0.4701 -0.2379 +45381TIP3 H147750 5.464 5.264 19.135 0.4913 0.2792 -0.2580 +45381TIP3 H247751 5.359 5.201 19.224 -0.7220 2.9765 0.3198 +45382TIP3 OH247752 4.055 0.915 18.595 -0.0472 0.2138 0.2285 +45382TIP3 H147753 3.993 0.988 18.600 -1.6113 -0.7490 -2.8971 +45382TIP3 H247754 4.080 0.910 18.503 1.0503 -2.3772 0.5651 +45383TIP3 OH247755 1.760 2.465 2.350 0.1571 0.1882 -0.4536 +45383TIP3 H147756 1.743 2.405 2.277 -0.7422 1.5886 -1.4621 +45383TIP3 H247757 1.801 2.411 2.417 -1.8055 -1.8499 -0.7742 +45384TIP3 OH247758 9.040 11.663 1.642 0.0239 -0.2551 -0.1044 +45384TIP3 H147759 9.039 11.623 1.729 2.6502 -1.3052 -0.4595 +45384TIP3 H247760 8.990 11.603 1.588 0.2162 -0.7535 0.2633 +45385TIP3 OH247761 10.494 2.602 0.662 -0.3720 0.3566 -0.0091 +45385TIP3 H147762 10.487 2.561 0.748 1.1534 0.7195 0.3157 +45385TIP3 H247763 10.404 2.617 0.635 -0.8987 -0.9519 0.9450 +45386TIP3 OH247764 6.645 0.021 22.498 -0.6534 0.3043 0.2072 +45386TIP3 H147765 6.591 0.033 22.420 -2.7491 0.3293 1.5815 +45386TIP3 H247766 6.591 -0.032 22.557 0.7003 0.5885 1.7772 +45387TIP3 OH247767 8.260 11.057 4.296 0.4512 0.1340 -0.6451 +45387TIP3 H147768 8.342 11.101 4.322 -0.3422 1.3831 -0.1396 +45387TIP3 H247769 8.193 11.125 4.304 -1.2485 -1.6387 2.3074 +45388TIP3 OH247770 11.240 9.082 3.080 0.6122 0.0786 -0.5899 +45388TIP3 H147771 11.243 9.135 3.160 0.8067 -0.8650 0.0414 +45388TIP3 H247772 11.148 9.060 3.069 0.2878 1.8538 -1.7516 +45389TIP3 OH247773 8.235 11.116 21.973 -0.2909 -0.1476 -0.0124 +45389TIP3 H147774 8.282 11.181 22.026 1.3566 0.4935 -2.1335 +45389TIP3 H247775 8.161 11.089 22.029 -0.2567 2.5018 1.4950 +45390TIP3 OH247776 2.073 3.672 20.920 -0.0383 0.0675 0.2127 +45390TIP3 H147777 1.988 3.632 20.936 0.4982 -1.2808 -0.1607 +45390TIP3 H247778 2.074 3.691 20.826 -0.2687 0.9527 0.3767 +45391TIP3 OH247779 8.521 10.470 3.751 0.3133 -0.8700 0.4629 +45391TIP3 H147780 8.437 10.431 3.773 -1.4627 2.0269 -0.5139 +45391TIP3 H247781 8.541 10.528 3.825 -0.4887 1.1666 -0.8205 +45392TIP3 OH247782 7.189 2.657 0.373 -0.3518 -0.0391 -0.1686 +45392TIP3 H147783 7.119 2.608 0.417 -1.4756 1.7689 0.2168 +45392TIP3 H247784 7.268 2.607 0.390 -1.0083 -0.3474 2.4800 +45393TIP3 OH247785 9.842 2.196 23.099 0.3588 -0.2415 -0.0033 +45393TIP3 H147786 9.892 2.246 23.034 0.2868 -0.2005 -0.0263 +45393TIP3 H247787 9.804 2.124 23.049 -0.6906 0.4660 -0.2563 +45394TIP3 OH247788 11.052 9.926 22.085 0.5012 -0.7425 0.4414 +45394TIP3 H147789 11.038 9.953 22.176 -0.0100 1.6001 -0.2597 +45394TIP3 H247790 11.144 9.944 22.068 0.5588 -1.0258 0.4602 +45395TIP3 OH247791 7.096 11.283 22.245 -0.2597 -0.4155 0.1228 +45395TIP3 H147792 7.169 11.341 22.223 -0.5332 -0.4016 -0.7829 +45395TIP3 H247793 7.074 11.305 22.336 -1.4292 2.0851 -0.6954 +45396TIP3 OH247794 4.382 5.707 19.278 -0.4508 -0.0301 0.1331 +45396TIP3 H147795 4.473 5.735 19.285 -0.5819 0.2523 0.7587 +45396TIP3 H247796 4.381 5.620 19.319 -0.6121 0.3013 0.8431 +45397TIP3 OH247797 11.431 9.747 21.095 -0.5678 -0.5945 -0.0829 +45397TIP3 H147798 11.367 9.772 21.161 0.5063 -0.1583 0.8200 +45397TIP3 H247799 11.394 9.778 21.012 -0.1012 2.5473 0.7566 +45398TIP3 OH247800 -0.010 1.651 1.702 0.1015 -0.1204 -0.0394 +45398TIP3 H147801 0.070 1.622 1.658 0.9057 1.7664 0.0791 +45398TIP3 H247802 0.018 1.724 1.757 -1.4540 -0.3777 1.1720 +45399TIP3 OH247803 10.611 4.249 0.400 -0.1326 0.1934 -0.6411 +45399TIP3 H147804 10.628 4.278 0.490 -0.5651 -0.0490 -0.4757 +45399TIP3 H247805 10.550 4.314 0.366 -0.8429 -0.3226 -0.3814 +45400TIP3 OH247806 4.763 3.236 0.415 -0.0320 0.0859 -0.0048 +45400TIP3 H147807 4.765 3.327 0.384 -1.1897 0.4014 0.7982 +45400TIP3 H247808 4.676 3.204 0.391 0.7590 -1.2169 -1.3380 +45401TIP3 OH247809 7.347 5.094 20.650 0.2052 -0.2453 0.8539 +45401TIP3 H147810 7.441 5.108 20.642 0.5508 -1.7745 1.7994 +45401TIP3 H247811 7.309 5.137 20.573 1.5129 1.6921 1.2327 +45402TIP3 OH247812 7.966 5.041 21.382 -0.5901 0.2864 -0.9599 +45402TIP3 H147813 7.884 4.994 21.368 -1.1107 0.7657 0.3192 +45402TIP3 H247814 7.942 5.133 21.372 -0.1149 0.4070 -1.0042 +45403TIP3 OH247815 4.986 6.516 18.986 -0.3081 0.2217 0.5901 +45403TIP3 H147816 5.025 6.552 19.066 0.1817 -0.0409 0.4718 +45403TIP3 H247817 4.916 6.577 18.964 -0.9273 -0.0984 1.6329 +45404TIP3 OH247818 0.255 4.492 21.750 -0.4224 0.4560 -0.3346 +45404TIP3 H147819 0.294 4.535 21.674 1.1135 0.1178 0.2144 +45404TIP3 H247820 0.235 4.404 21.720 2.6741 -0.5944 0.2547 +45405TIP3 OH247821 7.810 9.363 20.453 0.2940 -0.1767 -0.1261 +45405TIP3 H147822 7.731 9.348 20.506 1.6718 2.3988 2.9872 +45405TIP3 H247823 7.881 9.323 20.503 1.2945 -0.6522 -1.8454 +45406TIP3 OH247824 10.183 2.054 2.503 -0.2492 -0.5279 0.6227 +45406TIP3 H147825 10.150 2.032 2.416 0.3069 0.4291 0.1511 +45406TIP3 H247826 10.154 1.982 2.559 -0.9745 -0.9423 -0.2677 +45407TIP3 OH247827 9.910 3.587 1.051 0.0397 -0.0299 0.0093 +45407TIP3 H147828 9.957 3.670 1.056 0.1718 0.2716 -3.6403 +45407TIP3 H247829 9.818 3.612 1.042 -0.1055 -0.3644 0.5172 +45408TIP3 OH247830 9.634 11.052 19.712 0.5056 0.5960 0.0274 +45408TIP3 H147831 9.591 11.046 19.797 2.5379 1.5177 1.1998 +45408TIP3 H247832 9.587 10.990 19.656 -0.6592 -0.2821 1.9045 +45409TIP3 OH247833 5.661 3.347 21.069 0.0239 0.2372 0.0703 +45409TIP3 H147834 5.676 3.416 21.005 -0.1216 0.4409 0.2532 +45409TIP3 H247835 5.579 3.371 21.112 -0.6519 -0.6787 -0.6742 +45410TIP3 OH247836 0.265 6.963 1.093 -0.4111 -0.5194 0.1098 +45410TIP3 H147837 0.308 6.885 1.129 -0.0470 -0.7946 -0.8863 +45410TIP3 H247838 0.196 6.928 1.037 -0.6941 -0.1055 0.1944 +45411TIP3 OH247839 8.310 10.825 23.197 -0.4874 -0.6571 0.7146 +45411TIP3 H147840 8.393 10.858 23.164 -1.0094 0.8574 0.8529 +45411TIP3 H247841 8.333 10.777 23.276 0.2212 0.1007 0.9839 +45412TIP3 OH247842 3.193 0.560 2.352 -0.3440 0.5828 0.0439 +45412TIP3 H147843 3.192 0.585 2.444 -0.5101 0.3749 0.0989 +45412TIP3 H247844 3.117 0.502 2.342 0.1704 -0.0801 -0.0363 +45413TIP3 OH247845 3.220 4.868 21.083 0.2308 0.2992 0.3384 +45413TIP3 H147846 3.285 4.852 21.152 -0.3334 -0.1781 0.7720 +45413TIP3 H247847 3.159 4.930 21.123 1.0190 1.6245 -0.4572 +45414TIP3 OH247848 7.737 6.309 19.666 -0.9002 -0.3767 -0.0205 +45414TIP3 H147849 7.734 6.371 19.739 0.6359 -2.1194 1.6138 +45414TIP3 H247850 7.763 6.362 19.591 0.0579 1.0123 1.2471 +45415TIP3 OH247851 8.458 11.597 2.938 0.3757 0.4788 -0.3834 +45415TIP3 H147852 8.525 11.534 2.913 -0.6678 -1.8277 2.1444 +45415TIP3 H247853 8.375 11.552 2.922 -0.3864 0.8012 2.1454 +45416TIP3 OH247854 0.507 7.969 0.255 0.1747 -0.0337 0.6031 +45416TIP3 H147855 0.453 7.939 0.328 1.4425 -0.9872 1.1842 +45416TIP3 H247856 0.541 7.889 0.215 -2.2110 0.2901 -2.4844 +45417TIP3 OH247857 1.547 9.616 19.748 0.0857 -0.4733 0.4573 +45417TIP3 H147858 1.561 9.625 19.654 -1.4907 -0.0902 0.2322 +45417TIP3 H247859 1.577 9.699 19.785 -0.6758 -0.0315 0.1032 +45418TIP3 OH247860 8.302 10.494 3.886 0.0430 -0.6766 -0.5163 +45418TIP3 H147861 8.212 10.508 3.915 0.8733 2.9264 0.7651 +45418TIP3 H247862 8.339 10.435 3.952 -0.0154 2.0083 2.1022 +45419TIP3 OH247863 3.826 11.308 22.194 -0.3580 0.7170 -0.0683 +45419TIP3 H147864 3.842 11.353 22.112 -2.1392 1.3235 -0.1333 +45419TIP3 H247865 3.768 11.235 22.171 2.5030 -1.7488 0.0243 +45420TIP3 OH247866 7.633 10.021 22.570 -0.1686 0.7091 0.1152 +45420TIP3 H147867 7.678 10.022 22.654 -0.7478 0.9589 0.4268 +45420TIP3 H247868 7.699 9.991 22.507 -0.2094 -1.2450 0.9233 +45421TIP3 OH247869 5.139 8.115 1.735 0.0250 0.5231 0.6056 +45421TIP3 H147870 5.129 8.178 1.663 3.2376 -0.6940 -1.1134 +45421TIP3 H247871 5.049 8.094 1.761 -1.2359 2.7322 -1.4888 +45422TIP3 OH247872 8.444 3.891 1.518 0.2731 -0.8114 0.2481 +45422TIP3 H147873 8.401 3.840 1.450 -1.8186 0.1742 0.7479 +45422TIP3 H247874 8.512 3.833 1.552 0.5540 -1.7718 -1.8120 +45423TIP3 OH247875 5.078 7.513 2.653 -0.0469 -0.3948 -0.2198 +45423TIP3 H147876 5.014 7.486 2.587 -0.2058 -0.0018 -0.2324 +45423TIP3 H247877 5.035 7.495 2.737 -0.8082 1.2482 -0.2118 +45424TIP3 OH247878 2.252 3.802 3.706 -0.2992 0.1962 -0.0075 +45424TIP3 H147879 2.199 3.753 3.769 -0.9690 -1.7285 -1.9344 +45424TIP3 H247880 2.316 3.738 3.675 1.1304 1.6048 -0.0606 +45425TIP3 OH247881 9.131 3.700 2.148 -0.0535 -0.1069 0.3106 +45425TIP3 H147882 9.221 3.714 2.179 -0.2358 0.8568 0.4336 +45425TIP3 H247883 9.136 3.715 2.053 -0.0966 -0.0193 0.3227 +45426TIP3 OH247884 9.427 7.133 2.990 -0.0278 0.2025 -0.6459 +45426TIP3 H147885 9.384 7.104 2.910 -0.2789 -0.8623 -0.1390 +45426TIP3 H247886 9.467 7.054 3.026 1.0831 0.8929 -0.3201 +45427TIP3 OH247887 3.818 9.814 19.099 -0.0763 0.0791 0.1121 +45427TIP3 H147888 3.806 9.835 19.191 1.2968 1.2985 0.0580 +45427TIP3 H247889 3.817 9.899 19.054 -1.2694 -0.5286 -1.0839 +45428TIP3 OH247890 5.670 6.566 22.876 -0.4280 -0.4486 0.0886 +45428TIP3 H147891 5.707 6.643 22.919 0.5351 -0.6558 -0.3535 +45428TIP3 H247892 5.721 6.493 22.910 -0.3390 -0.7234 -0.6306 +45429TIP3 OH247893 4.794 9.460 0.420 0.2818 0.3999 -0.4107 +45429TIP3 H147894 4.878 9.487 0.455 -0.0977 0.6072 0.3728 +45429TIP3 H247895 4.747 9.542 0.404 0.0330 0.2774 -0.3235 +45430TIP3 OH247896 1.682 9.191 19.867 -0.1284 0.3864 0.2546 +45430TIP3 H147897 1.758 9.214 19.921 0.2588 0.1303 -0.1765 +45430TIP3 H247898 1.712 9.117 19.814 -1.0564 -0.5192 0.9476 +45431TIP3 OH247899 7.002 4.837 22.951 -1.0406 0.8214 -0.2803 +45431TIP3 H147900 7.024 4.746 22.930 -0.7383 0.8548 -0.0956 +45431TIP3 H247901 7.023 4.885 22.871 -0.0905 0.9122 0.0133 +45432TIP3 OH247902 4.799 5.845 1.811 0.4082 0.0314 -0.1150 +45432TIP3 H147903 4.883 5.842 1.858 0.2284 -1.0695 0.1833 +45432TIP3 H247904 4.741 5.791 1.864 -0.3673 0.4363 -0.5496 +45433TIP3 OH247905 8.504 9.086 22.232 -0.8042 -0.1392 -0.0704 +45433TIP3 H147906 8.573 9.151 22.235 -0.5418 -0.2493 -2.3167 +45433TIP3 H247907 8.423 9.136 22.227 -0.6310 0.0598 -1.2635 +45434TIP3 OH247908 9.336 5.182 2.317 0.4337 0.2076 0.1582 +45434TIP3 H147909 9.290 5.255 2.358 0.8499 0.2999 0.4616 +45434TIP3 H247910 9.276 5.108 2.327 -1.0673 0.9769 -2.2442 +45435TIP3 OH247911 6.501 0.394 3.555 0.2229 0.4118 0.2213 +45435TIP3 H147912 6.541 0.380 3.469 -0.4617 0.3722 -0.1019 +45435TIP3 H247913 6.561 0.352 3.616 0.7675 0.5205 -0.2289 +45436TIP3 OH247914 4.354 1.143 3.957 0.1125 -0.0888 -0.2877 +45436TIP3 H147915 4.394 1.227 3.934 0.4594 -0.6592 -1.8281 +45436TIP3 H247916 4.289 1.165 4.025 1.5461 1.1381 0.7477 +45437TIP3 OH247917 9.743 6.214 21.799 0.5371 0.0543 0.3753 +45437TIP3 H147918 9.797 6.158 21.854 3.0594 -0.5071 -2.3685 +45437TIP3 H247919 9.797 6.291 21.781 -1.4331 1.7160 1.1202 +45438TIP3 OH247920 7.064 3.495 2.447 0.1725 -0.9477 -0.5225 +45438TIP3 H147921 7.065 3.470 2.354 2.0549 -1.2940 -0.4633 +45438TIP3 H247922 7.128 3.566 2.452 -0.9816 0.0649 0.2883 +45439TIP3 OH247923 11.221 5.206 20.651 -0.2777 -0.0866 -0.0303 +45439TIP3 H147924 11.270 5.278 20.691 -1.9351 0.3379 1.3351 +45439TIP3 H247925 11.135 5.244 20.631 -1.0131 -1.5528 0.2661 +45440TIP3 OH247926 5.006 10.369 23.011 -0.3797 -0.4104 0.1374 +45440TIP3 H147927 5.074 10.315 23.052 -0.0299 0.0713 0.1986 +45440TIP3 H247928 5.054 10.443 22.973 -0.8377 -0.2270 -0.0908 +45441TIP3 OH247929 9.852 0.573 1.314 0.1460 0.3989 0.4159 +45441TIP3 H147930 9.830 0.491 1.270 1.0476 0.7002 -0.6494 +45441TIP3 H247931 9.888 0.546 1.399 -2.2680 -0.1619 1.3548 +45442TIP3 OH247932 10.828 6.572 20.382 -0.7242 -0.0215 0.6688 +45442TIP3 H147933 10.765 6.500 20.391 -1.9343 0.8508 -0.4558 +45442TIP3 H247934 10.786 6.633 20.321 1.3963 0.4265 -0.4249 +45443TIP3 OH247935 2.697 4.799 20.426 0.1492 -0.0370 -0.3595 +45443TIP3 H147936 2.620 4.773 20.476 1.5817 -1.7934 1.1271 +45443TIP3 H247937 2.674 4.784 20.335 -0.6690 -2.4511 0.1680 +45444TIP3 OH247938 10.428 9.012 22.086 0.1952 0.5499 0.3512 +45444TIP3 H147939 10.415 9.029 22.179 -0.7944 1.1565 0.1156 +45444TIP3 H247940 10.425 9.099 22.045 -1.4224 0.1431 -0.4724 +45445TIP3 OH247941 5.004 0.920 1.835 -0.0876 -0.3495 -0.2926 +45445TIP3 H147942 4.959 0.880 1.908 0.7029 -3.0856 -1.1785 +45445TIP3 H247943 5.094 0.886 1.840 1.0577 2.3596 -0.4421 +45446TIP3 OH247944 4.378 0.809 20.070 -0.1715 0.1067 0.0417 +45446TIP3 H147945 4.284 0.803 20.050 -0.5352 2.3316 0.7416 +45446TIP3 H247946 4.407 0.889 20.026 1.1857 -0.0417 0.6058 +45447TIP3 OH247947 7.924 8.863 21.324 -0.6228 -0.3826 0.0112 +45447TIP3 H147948 7.829 8.869 21.330 -0.6220 -1.3108 1.4733 +45447TIP3 H247949 7.952 8.833 21.410 0.8325 -1.9414 -0.9355 +45448TIP3 OH247950 6.413 1.285 21.938 0.5262 -0.4362 0.6013 +45448TIP3 H147951 6.503 1.313 21.958 0.7580 0.8283 -1.8256 +45448TIP3 H247952 6.423 1.216 21.872 -0.2714 -0.0140 0.0193 +45449TIP3 OH247953 10.605 0.587 20.532 -0.1300 0.7692 0.5688 +45449TIP3 H147954 10.631 0.495 20.530 -1.4362 0.3807 0.4867 +45449TIP3 H247955 10.619 0.618 20.443 1.3389 0.9799 0.8403 +45450TIP3 OH247956 3.551 3.651 0.373 -0.1450 -0.3531 0.3891 +45450TIP3 H147957 3.610 3.650 0.448 -1.1326 -0.6022 1.1889 +45450TIP3 H247958 3.546 3.559 0.344 0.2622 -0.2527 -0.0144 +45451TIP3 OH247959 2.012 10.400 2.163 -0.1328 -0.5175 0.3809 +45451TIP3 H147960 2.095 10.372 2.200 0.2378 0.0685 0.0058 +45451TIP3 H247961 2.032 10.422 2.072 -1.1199 -2.4505 -0.3785 +45452TIP3 OH247962 1.306 4.506 2.093 -0.4778 0.6716 0.9723 +45452TIP3 H147963 1.360 4.445 2.143 1.8071 0.6530 -1.2985 +45452TIP3 H247964 1.333 4.593 2.122 -0.1431 0.6477 0.7343 +45453TIP3 OH247965 10.559 8.609 20.770 -0.1226 0.0422 0.3188 +45453TIP3 H147966 10.562 8.523 20.729 -1.0536 -0.1186 0.5775 +45453TIP3 H247967 10.651 8.633 20.780 0.1414 -0.5316 -0.5539 +45454TIP3 OH247968 10.357 3.419 1.775 -0.3006 -0.3093 0.5889 +45454TIP3 H147969 10.438 3.468 1.768 -0.4594 -0.1831 -0.4250 +45454TIP3 H247970 10.305 3.445 1.699 -0.1819 -2.4150 -0.2833 +45455TIP3 OH247971 7.720 9.493 23.117 -0.2497 -0.3916 -0.2960 +45455TIP3 H147972 7.759 9.443 23.188 0.7658 0.3494 -0.3110 +45455TIP3 H247973 7.711 9.429 23.046 -3.8051 -1.8641 1.2578 +45456TIP3 OH247974 7.019 11.497 2.475 0.3875 -0.0409 -0.5393 +45456TIP3 H147975 7.072 11.417 2.468 -0.2091 -0.4093 -0.9917 +45456TIP3 H247976 7.079 11.567 2.448 0.9626 -0.3112 0.0073 +45457TIP3 OH247977 7.117 4.050 4.485 -0.0592 0.2455 -0.3144 +45457TIP3 H147978 7.193 4.062 4.541 -0.8698 2.0021 0.4726 +45457TIP3 H247979 7.044 4.034 4.545 -0.8969 1.9138 -0.8252 +45458TIP3 OH247980 9.236 4.291 22.059 -0.6934 0.0845 0.0991 +45458TIP3 H147981 9.257 4.213 22.110 -0.0723 0.4066 0.3340 +45458TIP3 H247982 9.229 4.361 22.123 -0.3554 0.4018 -0.2121 +45459TIP3 OH247983 7.668 6.474 2.418 0.2144 -0.1580 0.2091 +45459TIP3 H147984 7.757 6.508 2.429 -0.5537 2.1383 -0.2813 +45459TIP3 H247985 7.623 6.499 2.499 -0.5714 0.7287 -0.4800 +45460TIP3 OH247986 11.024 6.940 2.857 -0.3140 -0.0727 0.1767 +45460TIP3 H147987 11.084 6.944 2.783 -0.6829 1.9354 -0.0896 +45460TIP3 H247988 11.081 6.949 2.934 0.1422 -2.8994 0.2428 +45461TIP3 OH247989 6.269 5.230 0.650 0.5238 0.4136 -0.1792 +45461TIP3 H147990 6.262 5.323 0.628 -0.3020 0.1520 -1.1111 +45461TIP3 H247991 6.352 5.202 0.612 0.3365 0.5676 -0.7097 +45462TIP3 OH247992 2.770 4.189 1.904 0.3121 -0.1557 -0.0817 +45462TIP3 H147993 2.675 4.188 1.890 0.5143 0.8179 -1.8553 +45462TIP3 H247994 2.807 4.182 1.817 1.9382 -1.8960 0.6871 +45463TIP3 OH247995 11.244 2.326 20.576 -0.3408 0.0932 0.2471 +45463TIP3 H147996 11.263 2.235 20.599 -0.4675 -0.1842 -0.7047 +45463TIP3 H247997 11.329 2.362 20.549 -0.7236 -0.5961 -2.1460 +45464TIP3 OH247998 1.286 8.403 20.097 0.0623 -0.2978 -0.2141 +45464TIP3 H147999 1.225 8.457 20.146 -1.5304 -3.0245 1.0271 +45464TIP3 H248000 1.355 8.381 20.159 -0.4562 -1.4252 -0.0103 +45465TIP3 OH248001 1.788 7.566 19.751 0.3077 0.2201 0.8160 +45465TIP3 H148002 1.822 7.506 19.684 -0.3207 1.2030 -0.4353 +45465TIP3 H248003 1.815 7.527 19.834 -0.0857 -1.7997 0.0600 +45466TIP3 OH248004 10.941 6.179 3.427 -0.1307 -0.2749 0.0843 +45466TIP3 H148005 10.945 6.193 3.522 0.3537 2.0957 -0.2365 +45466TIP3 H248006 10.897 6.094 3.418 -1.3396 0.0134 2.3949 +45467TIP3 OH248007 5.315 3.424 23.206 0.0798 0.4711 0.3476 +45467TIP3 H148008 5.385 3.397 23.266 -1.1598 -0.1422 1.5848 +45467TIP3 H248009 5.242 3.365 23.227 -1.6944 2.7476 0.9540 +45468TIP3 OH248010 5.734 9.463 20.961 -0.0290 -0.2878 -0.5456 +45468TIP3 H148011 5.734 9.437 21.053 -0.2405 -0.7985 -0.6872 +45468TIP3 H248012 5.701 9.387 20.914 -0.8503 0.3110 -0.9559 +45469TIP3 OH248013 11.644 5.479 20.370 0.1510 0.2539 -0.0990 +45469TIP3 H148014 11.632 5.480 20.465 0.6440 3.1975 0.0182 +45469TIP3 H248015 11.557 5.498 20.334 -0.0235 -0.7977 -0.2587 +45470TIP3 OH248016 0.925 6.088 19.253 0.1936 -0.2976 -0.4654 +45470TIP3 H148017 0.901 6.019 19.191 -0.3293 -1.6017 1.0887 +45470TIP3 H248018 0.849 6.146 19.255 0.1992 -0.2690 -1.0065 +45471TIP3 OH248019 4.252 9.574 22.288 -0.0354 -0.3377 -0.5418 +45471TIP3 H148020 4.161 9.548 22.305 -0.3541 1.9050 2.0188 +45471TIP3 H248021 4.304 9.505 22.327 -0.6486 -1.1114 -1.0595 +45472TIP3 OH248022 11.317 4.344 23.505 -0.1280 -0.2996 -0.1667 +45472TIP3 H148023 11.280 4.305 23.584 1.0292 -1.7337 -0.2894 +45472TIP3 H248024 11.279 4.432 23.501 -1.2664 -0.6996 1.2189 +45473TIP3 OH248025 7.371 10.196 20.175 0.0935 1.1241 0.6631 +45473TIP3 H148026 7.442 10.153 20.128 -0.3375 1.7635 -0.6323 +45473TIP3 H248027 7.400 10.199 20.266 1.3233 0.5875 0.3036 +45474TIP3 OH248028 5.836 10.392 4.222 -0.3862 0.0447 -0.0601 +45474TIP3 H148029 5.899 10.463 4.214 1.2452 -1.3739 -0.3810 +45474TIP3 H248030 5.849 10.357 4.310 0.8792 -1.6330 -0.8528 +45475TIP3 OH248031 1.676 3.957 2.141 -0.0298 0.5802 -0.0080 +45475TIP3 H148032 1.636 3.892 2.084 -0.6321 -0.1614 1.2027 +45475TIP3 H248033 1.762 3.920 2.162 -0.5361 -0.0597 1.0139 +45476TIP3 OH248034 4.423 6.105 1.946 0.0679 -0.1960 -0.2134 +45476TIP3 H148035 4.344 6.072 1.989 0.1820 -2.0730 -1.3087 +45476TIP3 H248036 4.462 6.165 2.010 -1.4588 -0.3589 0.9331 +45477TIP3 OH248037 5.326 11.024 1.389 -0.3692 0.0881 -0.5205 +45477TIP3 H148038 5.406 11.076 1.390 0.0706 -0.5709 -0.6847 +45477TIP3 H248039 5.328 10.976 1.472 -1.4244 1.2695 0.2375 +45478TIP3 OH248040 -0.008 1.194 19.925 -0.1828 -0.0940 0.8126 +45478TIP3 H148041 0.037 1.145 19.994 0.5726 -0.0100 0.3903 +45478TIP3 H248042 0.051 1.190 19.850 0.7157 2.8387 1.2302 +45479TIP3 OH248043 2.612 9.082 2.271 0.0860 -0.1974 -0.3862 +45479TIP3 H148044 2.606 9.153 2.335 1.1625 -0.3442 -0.1109 +45479TIP3 H248045 2.534 9.028 2.289 -1.0531 1.1909 -0.9795 +45480TIP3 OH248046 3.216 5.995 3.334 -0.1183 -0.2873 0.6077 +45480TIP3 H148047 3.209 5.909 3.292 0.2188 -0.7971 1.5551 +45480TIP3 H248048 3.309 6.017 3.330 -0.5190 1.2644 -1.9398 +45481TIP3 OH248049 4.257 2.084 1.136 0.0466 0.4213 -0.3653 +45481TIP3 H148050 4.344 2.123 1.125 -1.1215 3.6378 0.6498 +45481TIP3 H248051 4.227 2.067 1.047 1.3722 0.0138 -0.7583 +45482TIP3 OH248052 0.133 0.888 21.632 -0.6619 0.2157 0.2369 +45482TIP3 H148053 0.060 0.941 21.600 -0.1899 0.3089 -0.7412 +45482TIP3 H248054 0.162 0.932 21.711 -0.4941 1.2362 -0.3807 +45483TIP3 OH248055 6.145 1.665 2.807 0.0306 -0.0003 -0.4681 +45483TIP3 H148056 6.099 1.720 2.871 0.4323 0.2052 -0.3476 +45483TIP3 H248057 6.230 1.647 2.848 0.4439 0.4549 -1.1093 +45484TIP3 OH248058 10.238 0.719 19.216 0.0647 0.7190 0.4341 +45484TIP3 H148059 10.213 0.763 19.297 -0.4079 2.0257 -0.3751 +45484TIP3 H248060 10.330 0.744 19.203 0.3321 -0.0204 0.8910 +45485TIP3 OH248061 1.536 7.487 2.756 0.1901 -0.5841 -0.1147 +45485TIP3 H148062 1.502 7.573 2.733 2.2603 0.1194 -0.7949 +45485TIP3 H248063 1.519 7.433 2.678 -0.7227 -0.6884 0.1475 +45486TIP3 OH248064 0.465 1.455 20.642 -0.4358 -0.4990 -0.4469 +45486TIP3 H148065 0.424 1.540 20.651 2.3291 0.9156 -0.1377 +45486TIP3 H248066 0.453 1.413 20.727 -0.4453 0.2517 -0.0772 +45487TIP3 OH248067 6.994 7.815 22.073 0.1993 0.0371 0.2216 +45487TIP3 H148068 7.047 7.736 22.080 2.0232 1.0563 -1.3067 +45487TIP3 H248069 6.905 7.786 22.096 1.3883 -1.6365 3.4334 +45488TIP3 OH248070 0.830 3.120 2.737 -0.0711 -0.0031 -0.0278 +45488TIP3 H148071 0.736 3.100 2.731 -0.0583 -0.0107 -0.2188 +45488TIP3 H248072 0.844 3.141 2.829 -0.5528 1.3904 -0.2389 +45489TIP3 OH248073 8.010 9.931 19.958 0.4614 -0.5224 0.4951 +45489TIP3 H148074 7.999 9.857 20.018 -1.7053 -1.4446 -0.8885 +45489TIP3 H248075 7.931 9.984 19.971 0.4074 -0.2349 -0.8456 +45490TIP3 OH248076 0.538 1.608 22.046 -0.1626 -0.0489 -0.1891 +45490TIP3 H148077 0.472 1.678 22.042 -2.2977 -1.8310 1.6375 +45490TIP3 H248078 0.565 1.596 21.955 -0.7389 2.1891 -0.7228 +45491TIP3 OH248079 8.219 7.939 21.687 0.1602 0.2547 -0.2855 +45491TIP3 H148080 8.135 7.925 21.731 0.0559 1.7952 0.0518 +45491TIP3 H248081 8.201 8.007 21.622 1.4505 1.7163 0.8134 +45492TIP3 OH248082 2.771 10.802 3.359 0.2908 0.9164 0.0304 +45492TIP3 H148083 2.732 10.851 3.286 -0.4875 -2.5361 -2.1253 +45492TIP3 H248084 2.696 10.765 3.406 0.7873 -1.2533 -0.7721 +45493TIP3 OH248085 10.649 7.500 20.185 0.1510 -0.5409 0.2468 +45493TIP3 H148086 10.632 7.477 20.276 0.7377 -1.2836 0.1773 +45493TIP3 H248087 10.737 7.467 20.168 0.4912 0.5726 -0.2695 +45494TIP3 OH248088 5.825 6.660 1.667 0.3599 -0.1655 0.1485 +45494TIP3 H148089 5.782 6.588 1.712 -1.7117 1.1538 0.3874 +45494TIP3 H248090 5.913 6.626 1.647 -0.8922 -3.1724 -0.8462 +45495TIP3 OH248091 2.369 1.956 22.480 0.1326 0.7272 -0.2596 +45495TIP3 H148092 2.385 2.041 22.521 0.8515 1.7710 -2.5034 +45495TIP3 H248093 2.330 1.978 22.395 1.3317 -1.0900 -1.3641 +45496TIP3 OH248094 9.975 7.295 21.135 0.7565 0.1318 -0.4749 +45496TIP3 H148095 9.928 7.329 21.058 -0.2904 1.1624 0.5871 +45496TIP3 H248096 10.054 7.350 21.140 0.6168 0.3428 -0.5663 +45497TIP3 OH248097 5.472 0.009 21.571 -0.4105 -0.4159 0.0825 +45497TIP3 H148098 5.552 -0.007 21.521 -0.5125 2.5654 -1.2146 +45497TIP3 H248099 5.503 0.022 21.661 0.6003 0.6755 -0.3966 +45498TIP3 OH248100 2.821 0.912 2.625 -0.5090 -0.1489 -0.0909 +45498TIP3 H148101 2.834 0.832 2.676 -1.5429 0.4484 1.1427 +45498TIP3 H248102 2.774 0.882 2.547 -2.6006 -0.5331 1.2288 +45499TIP3 OH248103 4.995 11.231 2.417 -0.3568 0.3723 0.1302 +45499TIP3 H148104 5.058 11.163 2.438 -3.1366 -2.0342 1.3930 +45499TIP3 H248105 4.996 11.237 2.322 1.3770 0.0899 0.1051 +45500TIP3 OH248106 10.480 11.408 21.233 0.1307 0.0296 0.0493 +45500TIP3 H148107 10.547 11.473 21.209 1.0528 -0.8695 0.0996 +45500TIP3 H248108 10.481 11.408 21.329 -1.2590 1.3077 0.1014 +45501TIP3 OH248109 4.403 10.690 0.973 0.4579 -0.0421 0.0817 +45501TIP3 H148110 4.425 10.747 0.899 -0.0906 0.0708 0.0030 +45501TIP3 H248111 4.486 10.649 0.997 1.1174 1.6458 0.8595 +45502TIP3 OH248112 8.624 8.750 21.050 0.2463 -0.3039 -0.3064 +45502TIP3 H148113 8.718 8.768 21.046 0.4011 -1.0959 -0.4569 +45502TIP3 H248114 8.619 8.655 21.060 -0.5342 -0.2353 0.0111 +45503TIP3 OH248115 8.869 7.906 2.714 -0.6316 0.6942 -1.3690 +45503TIP3 H148116 8.914 7.836 2.666 0.3293 -0.1756 0.6540 +45503TIP3 H248117 8.924 7.921 2.791 -1.7351 2.4898 -0.8737 +45504TIP3 OH248118 8.395 8.749 21.265 -0.6090 -0.0918 -0.1368 +45504TIP3 H148119 8.314 8.745 21.216 -1.1205 -5.2020 0.5917 +45504TIP3 H248120 8.464 8.746 21.198 -1.1355 -0.2544 -0.6788 +45505TIP3 OH248121 3.105 5.584 1.092 0.7291 1.2663 -0.4710 +45505TIP3 H148122 3.159 5.634 1.153 0.3682 1.6657 -0.4765 +45505TIP3 H248123 3.027 5.638 1.078 0.4133 0.7843 -0.6131 +45506TIP3 OH248124 8.402 9.451 1.826 0.1317 -0.0286 -0.0608 +45506TIP3 H148125 8.425 9.538 1.795 -0.0388 0.0391 0.0013 +45506TIP3 H248126 8.372 9.464 1.916 -0.0034 -0.1340 -0.0885 +45507TIP3 OH248127 1.456 2.340 2.130 -0.1974 0.1920 0.6220 +45507TIP3 H148128 1.551 2.336 2.124 -0.2079 0.4451 0.2359 +45507TIP3 H248129 1.434 2.428 2.100 -0.6267 -0.1977 -0.2229 +45508TIP3 OH248130 5.746 0.331 1.923 -0.1857 -0.5659 -0.6646 +45508TIP3 H148131 5.807 0.286 1.981 -0.9804 -1.3542 -0.4035 +45508TIP3 H248132 5.775 0.422 1.923 0.2931 -0.6991 0.3709 +45509TIP3 OH248133 6.277 9.277 2.009 0.2392 0.1614 -0.2148 +45509TIP3 H148134 6.184 9.266 1.988 0.1337 -0.5432 0.5769 +45509TIP3 H248135 6.283 9.364 2.048 -0.2155 -0.0413 0.3274 +45510TIP3 OH248136 11.403 7.102 21.549 0.0966 0.5702 -0.0719 +45510TIP3 H148137 11.311 7.105 21.577 0.0945 -1.2100 0.2098 +45510TIP3 H248138 11.405 7.032 21.483 1.5760 -0.7352 1.2839 +45511TIP3 OH248139 6.034 9.721 21.298 0.7804 0.0343 0.2812 +45511TIP3 H148140 6.071 9.809 21.295 -0.8983 0.7708 -1.0445 +45511TIP3 H248141 5.939 9.735 21.294 0.4879 -1.8444 -0.4989 +45512TIP3 OH248142 1.868 10.569 21.354 -0.0726 0.2368 -0.3803 +45512TIP3 H148143 1.960 10.555 21.375 0.2030 2.7897 0.5272 +45512TIP3 H248144 1.822 10.496 21.396 1.3421 0.2831 1.3762 +45513TIP3 OH248145 4.730 8.371 2.346 -0.4410 -0.2070 -0.4042 +45513TIP3 H148146 4.802 8.422 2.310 -0.4314 -0.8952 -1.4276 +45513TIP3 H248147 4.653 8.426 2.333 -0.0019 0.9432 1.5805 +45514TIP3 OH248148 0.901 5.094 2.714 -0.3590 -0.3271 0.2727 +45514TIP3 H148149 0.861 5.029 2.772 -0.0329 0.6759 1.6955 +45514TIP3 H248150 0.990 5.105 2.749 -0.6949 1.5290 0.6723 +45515TIP3 OH248151 8.081 0.214 22.619 0.2233 -0.4896 -0.2662 +45515TIP3 H148152 8.135 0.149 22.574 -0.8250 -1.8632 0.3589 +45515TIP3 H248153 8.043 0.267 22.549 0.6716 -0.9020 -0.8323 +45516TIP3 OH248154 1.541 6.646 1.366 0.5668 -0.4056 -0.0781 +45516TIP3 H148155 1.552 6.741 1.366 0.4392 -0.3881 0.7117 +45516TIP3 H248156 1.566 6.619 1.454 -0.3598 -0.9893 0.0112 +45517TIP3 OH248157 8.765 5.759 21.570 0.1136 -0.2560 0.0239 +45517TIP3 H148158 8.770 5.668 21.600 0.4446 -0.0241 0.6861 +45517TIP3 H248159 8.735 5.808 21.646 1.2723 0.3917 0.0906 +45518TIP3 OH248160 6.507 7.131 2.514 0.3758 0.2966 -0.3574 +45518TIP3 H148161 6.491 7.149 2.421 -0.0302 0.4769 -0.2556 +45518TIP3 H248162 6.524 7.037 2.517 -0.7421 0.0833 -0.4717 +45519TIP3 OH248163 1.043 0.487 20.640 0.0575 0.3361 -0.7545 +45519TIP3 H148164 0.957 0.469 20.602 0.0070 -0.4082 -0.3121 +45519TIP3 H248165 1.027 0.492 20.734 0.3968 0.8331 -0.7209 +45520TIP3 OH248166 4.557 11.279 2.362 -1.1192 -0.2237 -0.1437 +45520TIP3 H148167 4.545 11.187 2.339 -0.5133 -0.7643 1.5532 +45520TIP3 H248168 4.617 11.278 2.437 0.6238 1.6844 -1.3803 +45521TIP3 OH248169 11.339 1.913 -0.018 0.3078 0.1341 -0.4093 +45521TIP3 H148170 11.289 1.904 0.064 -0.1718 1.9339 -0.4717 +45521TIP3 H248171 11.425 1.944 0.010 0.4438 -0.1298 -0.5301 +45522TIP3 OH248172 4.895 2.545 3.895 0.6986 -0.9154 -0.0852 +45522TIP3 H148173 4.876 2.637 3.878 -0.5863 -1.5605 -2.8241 +45522TIP3 H248174 4.817 2.513 3.941 0.5350 -0.8851 -0.3323 +45523TIP3 OH248175 4.806 6.532 6.425 -0.5215 0.1513 -0.2719 +45523TIP3 H148176 4.771 6.602 6.481 0.8646 -0.6453 1.7147 +45523TIP3 H248177 4.879 6.573 6.379 0.8803 -0.1204 1.5773 +45524TIP3 OH248178 4.872 9.155 1.320 0.3127 -0.1395 0.2818 +45524TIP3 H148179 4.781 9.136 1.297 -0.4021 1.8333 1.2757 +45524TIP3 H248180 4.916 9.167 1.235 -0.8090 0.7941 -0.1974 +45525TIP3 OH248181 8.080 10.723 20.794 0.1695 -0.7393 0.4717 +45525TIP3 H148182 8.002 10.742 20.743 -0.4143 -0.3390 1.4798 +45525TIP3 H248183 8.115 10.643 20.755 0.5811 0.3217 -1.4643 +45526TIP3 OH248184 2.865 2.291 1.520 -0.0045 -0.1270 -0.2017 +45526TIP3 H148185 2.843 2.325 1.607 2.6501 -1.2268 1.0073 +45526TIP3 H248186 2.808 2.340 1.460 -0.8947 1.7171 2.0081 +45527TIP3 OH248187 4.594 9.243 22.841 0.1523 -0.1910 0.2584 +45527TIP3 H148188 4.538 9.271 22.913 -0.1559 -0.1030 -0.0088 +45527TIP3 H248189 4.672 9.207 22.883 -0.5771 -1.3370 0.6727 +45528TIP3 OH248190 0.383 1.858 0.855 -0.1774 -0.4279 0.5662 +45528TIP3 H148191 0.336 1.804 0.919 -0.0148 -0.7656 0.4026 +45528TIP3 H248192 0.460 1.806 0.832 -0.9935 -1.0080 -1.0445 +45529TIP3 OH248193 5.092 6.061 1.178 -0.0667 0.1557 0.1174 +45529TIP3 H148194 5.109 5.986 1.121 -2.5302 -0.4576 0.0489 +45529TIP3 H248195 5.141 6.133 1.139 0.2410 -0.8201 -1.3678 +45530TIP3 OH248196 1.850 4.664 22.950 0.6397 0.1349 0.6630 +45530TIP3 H148197 1.894 4.600 23.006 0.7853 -0.6362 -0.3065 +45530TIP3 H248198 1.837 4.618 22.867 1.3113 1.5675 -0.2697 +45531TIP3 OH248199 2.883 0.515 2.285 0.3850 0.2001 0.1232 +45531TIP3 H148200 2.865 0.600 2.244 2.4170 0.9167 0.6213 +45531TIP3 H248201 2.842 0.522 2.371 -2.2622 -0.6078 -0.9602 +45532TIP3 OH248202 4.026 3.441 20.674 0.2815 -0.0221 -0.2301 +45532TIP3 H148203 4.055 3.445 20.583 -1.4676 -0.6031 -0.8477 +45532TIP3 H248204 3.949 3.384 20.673 0.1750 0.0123 1.6083 +45533TIP3 OH248205 7.079 6.025 19.978 0.0168 0.2327 0.2914 +45533TIP3 H148206 7.020 5.951 19.983 0.6637 -0.2294 2.9192 +45533TIP3 H248207 7.148 5.998 19.917 -1.3374 -0.0215 -1.1890 +45534TIP3 OH248208 10.893 5.744 22.543 0.4381 0.2214 -0.7325 +45534TIP3 H148209 10.978 5.752 22.501 -0.1569 0.3949 -1.9357 +45534TIP3 H248210 10.858 5.833 22.544 0.8363 0.3999 1.0428 +45535TIP3 OH248211 1.505 1.939 22.129 0.1990 0.5776 -0.3198 +45535TIP3 H148212 1.482 1.995 22.203 1.7000 -0.4574 0.9941 +45535TIP3 H248213 1.474 1.852 22.155 -0.7682 0.4851 -1.6760 +45536TIP3 OH248214 9.639 1.220 22.800 0.0121 0.1569 -0.0328 +45536TIP3 H148215 9.656 1.152 22.734 -2.9023 -0.0125 -0.7269 +45536TIP3 H248216 9.632 1.172 22.882 -0.0847 -0.1180 -0.2008 +45537TIP3 OH248217 5.514 6.599 0.643 -0.6626 0.0299 0.1398 +45537TIP3 H148218 5.539 6.680 0.599 -0.5313 -1.0621 -1.8979 +45537TIP3 H248219 5.589 6.579 0.700 -0.3833 0.9219 0.1094 +45538TIP3 OH248220 1.309 5.587 0.585 0.5844 0.4774 0.2836 +45538TIP3 H148221 1.269 5.590 0.498 0.3371 -0.6542 0.3468 +45538TIP3 H248222 1.240 5.552 0.642 0.7475 1.1930 0.9360 +45539TIP3 OH248223 3.664 6.445 5.285 0.0501 -0.2011 1.0003 +45539TIP3 H148224 3.743 6.442 5.230 -1.2742 -0.1830 -1.0265 +45539TIP3 H248225 3.654 6.538 5.306 -1.1020 0.3277 -1.4677 +45540TIP3 OH248226 1.284 5.516 1.404 -0.3933 0.1195 0.6532 +45540TIP3 H148227 1.362 5.461 1.405 -0.9223 -0.6665 0.0966 +45540TIP3 H248228 1.265 5.529 1.311 -1.2628 -0.2107 0.7759 +45541TIP3 OH248229 10.849 9.141 1.850 -0.2771 0.4008 0.4168 +45541TIP3 H148230 10.850 9.236 1.863 -1.0059 0.7281 -1.4754 +45541TIP3 H248231 10.834 9.105 1.937 0.9595 1.9591 1.3312 +45542TIP3 OH248232 0.451 3.934 23.493 0.5041 0.4641 0.2680 +45542TIP3 H148233 0.444 4.026 23.465 -0.4291 -0.4486 -3.0048 +45542TIP3 H248234 0.493 3.891 23.418 0.2740 -1.9063 1.4436 +45543TIP3 OH248235 5.452 3.448 23.549 -0.6175 0.3553 -0.2162 +45543TIP3 H148236 5.361 3.474 23.540 -0.4273 0.9064 -0.5824 +45543TIP3 H248237 5.464 3.377 23.486 -0.6434 0.6839 -0.5969 +45544TIP3 OH248238 10.816 5.053 23.312 -0.2502 -0.1465 -0.0330 +45544TIP3 H148239 10.746 5.000 23.273 -0.3890 -0.8226 1.0613 +45544TIP3 H248240 10.770 5.115 23.368 0.0013 -0.5561 0.6468 +45545TIP3 OH248241 3.777 2.630 20.839 -0.5784 -0.0134 0.0309 +45545TIP3 H148242 3.860 2.619 20.792 -1.8768 1.5834 -3.0040 +45545TIP3 H248243 3.802 2.659 20.926 2.1641 2.6621 -1.4357 +45546TIP3 OH248244 2.799 2.629 3.956 0.1161 0.1343 0.4971 +45546TIP3 H148245 2.754 2.595 3.878 2.4359 -1.9875 -0.0432 +45546TIP3 H248246 2.846 2.706 3.925 0.0262 0.0424 0.1291 +45547TIP3 OH248247 7.342 7.423 1.373 -0.1300 -0.2476 0.2746 +45547TIP3 H148248 7.435 7.403 1.364 -0.3428 -1.5684 0.8074 +45547TIP3 H248249 7.338 7.519 1.378 1.0178 -0.0385 -1.6573 +45548TIP3 OH248250 7.323 11.510 21.391 0.5206 -0.0617 -0.3233 +45548TIP3 H148251 7.404 11.523 21.343 0.7012 1.6813 0.3809 +45548TIP3 H248252 7.309 11.415 21.389 0.2057 -0.0694 -4.1977 +45549TIP3 OH248253 7.128 9.410 20.805 0.5800 -0.3525 0.3210 +45549TIP3 H148254 7.107 9.503 20.801 -1.2289 -0.7381 -0.3958 +45549TIP3 H248255 7.044 9.366 20.788 0.9078 -2.1387 2.7458 +45550TIP3 OH248256 2.354 3.226 19.752 0.0143 -0.2527 0.0766 +45550TIP3 H148257 2.425 3.171 19.786 1.0565 1.1868 0.3372 +45550TIP3 H248258 2.275 3.192 19.793 0.7464 -0.9463 0.9579 +45551TIP3 OH248259 0.753 8.346 1.560 1.0322 0.2002 -0.2739 +45551TIP3 H148260 0.827 8.389 1.518 1.5284 -1.1196 -0.8326 +45551TIP3 H248261 0.782 8.255 1.570 -0.0826 -0.0780 0.5480 +45552TIP3 OH248262 6.422 7.201 21.193 -0.2689 -0.0297 -0.7326 +45552TIP3 H148263 6.368 7.280 21.186 -0.7768 -0.2489 0.4279 +45552TIP3 H248264 6.441 7.193 21.287 -0.2415 -1.2887 -0.8256 +45553TIP3 OH248265 7.856 4.180 2.852 0.3859 0.0085 -0.1805 +45553TIP3 H148266 7.770 4.139 2.845 0.9039 -1.2874 0.7513 +45553TIP3 H248267 7.876 4.210 2.763 0.9440 -3.8034 -1.5098 +45554TIP3 OH248268 10.122 7.654 3.969 0.2788 0.2090 0.1327 +45554TIP3 H148269 10.194 7.592 3.972 -0.0415 -0.2804 -1.4181 +45554TIP3 H248270 10.158 7.732 3.928 -0.0421 -0.0042 -0.5657 +45555TIP3 OH248271 8.735 1.276 22.362 0.2753 -0.1430 0.2997 +45555TIP3 H148272 8.767 1.286 22.272 0.0601 -1.9249 -0.0084 +45555TIP3 H248273 8.726 1.182 22.374 -0.5150 0.1048 1.9215 +45556TIP3 OH248274 0.384 10.335 1.541 0.3623 -0.4995 0.5550 +45556TIP3 H148275 0.467 10.375 1.517 0.4415 0.3937 2.2042 +45556TIP3 H248276 0.405 10.277 1.614 -0.3825 -0.6818 0.6327 +45557TIP3 OH248277 0.876 1.722 0.844 -0.2466 -0.2512 -0.0953 +45557TIP3 H148278 0.856 1.784 0.914 -2.4899 -0.2871 -0.6358 +45557TIP3 H248279 0.792 1.707 0.800 1.0309 -0.3416 -2.7118 +45558TIP3 OH248280 7.864 2.137 20.718 -0.0181 -0.3660 0.6090 +45558TIP3 H148281 7.802 2.205 20.692 -0.8329 -0.6226 1.7932 +45558TIP3 H248282 7.864 2.140 20.814 0.6977 -1.3549 0.6537 +45559TIP3 OH248283 3.084 1.246 1.078 0.0433 -0.0627 0.3537 +45559TIP3 H148284 3.066 1.312 1.011 1.7538 0.2048 0.1085 +45559TIP3 H248285 3.110 1.296 1.155 -0.6965 -0.4072 0.8336 +45560TIP3 OH248286 8.926 5.799 0.885 0.2231 -0.7206 -0.1748 +45560TIP3 H148287 8.949 5.806 0.978 0.7359 -0.4578 -0.3172 +45560TIP3 H248288 8.927 5.890 0.854 -0.1490 -0.7906 -0.3916 +45561TIP3 OH248289 6.164 10.281 1.382 -0.0433 -0.4294 -0.1268 +45561TIP3 H148290 6.121 10.211 1.332 -0.4882 -1.1698 1.2411 +45561TIP3 H248291 6.098 10.351 1.387 -0.6123 -1.0068 0.7765 +45562TIP3 OH248292 2.737 0.578 3.466 0.4217 -0.2833 0.8949 +45562TIP3 H148293 2.812 0.539 3.422 -0.0769 -0.2293 -0.0362 +45562TIP3 H248294 2.770 0.660 3.503 0.9850 -0.6049 1.1201 +45563TIP3 OH248295 1.989 4.926 22.274 0.0383 -0.1643 -0.4274 +45563TIP3 H148296 2.078 4.957 22.286 -0.3855 1.1333 -0.4468 +45563TIP3 H248297 1.995 4.861 22.204 0.9365 -0.0000 -0.5142 +45564TIP3 OH248298 2.920 1.273 23.290 1.0921 0.7297 -0.2746 +45564TIP3 H148299 2.969 1.197 23.257 0.2323 0.3918 -0.8155 +45564TIP3 H248300 2.895 1.248 23.379 1.5472 0.7403 -0.1420 +45565TIP3 OH248301 2.299 0.944 19.882 0.5183 0.2541 -0.3971 +45565TIP3 H148302 2.309 0.950 19.977 1.4135 2.0527 -0.5618 +45565TIP3 H248303 2.210 0.911 19.870 0.3446 0.1155 1.0609 +45566TIP3 OH248304 7.774 9.554 1.480 -0.0909 0.4534 0.2067 +45566TIP3 H148305 7.752 9.541 1.572 -1.8207 -0.0741 -0.2468 +45566TIP3 H248306 7.868 9.538 1.475 -0.0621 -0.0153 1.7895 +45567TIP3 OH248307 11.087 6.501 20.280 0.4687 0.1730 0.4558 +45567TIP3 H148308 11.090 6.405 20.279 -1.8220 0.0328 -0.4040 +45567TIP3 H248309 10.995 6.521 20.299 0.6460 2.1826 -0.6032 +45568TIP3 OH248310 1.025 2.824 1.495 -0.2649 0.5334 0.0981 +45568TIP3 H148311 0.954 2.767 1.525 0.5524 -0.8593 -0.4676 +45568TIP3 H248312 1.077 2.842 1.573 -0.5439 0.5162 0.2875 +45569TIP3 OH248313 1.723 5.344 19.880 -0.9170 -0.1372 -0.5274 +45569TIP3 H148314 1.645 5.397 19.864 -0.7396 0.7403 1.2318 +45569TIP3 H248315 1.693 5.275 19.940 -0.4067 0.0844 -0.0012 +45570TIP3 OH248316 7.447 9.741 3.024 -0.3275 -0.5176 0.8888 +45570TIP3 H148317 7.386 9.741 2.950 -1.0074 1.2840 1.3931 +45570TIP3 H248318 7.516 9.680 2.998 0.9178 1.9932 -2.4776 +45571TIP3 OH248319 4.332 3.492 2.551 0.2929 -0.0037 0.4106 +45571TIP3 H148320 4.298 3.566 2.500 0.9379 1.0373 1.4485 +45571TIP3 H248321 4.256 3.462 2.602 0.0304 -0.0487 -0.0015 +45572TIP3 OH248322 1.566 7.536 20.714 0.0437 0.2175 -0.3022 +45572TIP3 H148323 1.540 7.539 20.622 0.1510 0.6263 -0.3241 +45572TIP3 H248324 1.658 7.510 20.712 -0.3446 -1.2345 -0.2243 +45573TIP3 OH248325 7.665 3.050 2.200 -0.0932 0.3697 0.2192 +45573TIP3 H148326 7.721 3.054 2.122 -1.2384 0.7386 -0.6074 +45573TIP3 H248327 7.706 2.984 2.256 0.5009 -0.2226 -0.8869 +45574TIP3 OH248328 8.925 8.267 2.912 0.1593 -0.1640 -0.2659 +45574TIP3 H148329 8.876 8.337 2.955 2.5235 1.8220 -0.5588 +45574TIP3 H248330 8.871 8.241 2.838 -0.6888 1.5492 -0.2837 +45575TIP3 OH248331 10.680 0.476 0.549 0.1703 0.6498 0.0687 +45575TIP3 H148332 10.673 0.531 0.628 1.4265 0.3565 0.4080 +45575TIP3 H248333 10.759 0.508 0.506 1.1974 -1.1810 0.5155 +45576TIP3 OH248334 1.755 3.801 1.210 0.5541 0.0759 -0.6251 +45576TIP3 H148335 1.736 3.845 1.127 0.9036 -0.5503 -1.0496 +45576TIP3 H248336 1.844 3.769 1.200 0.5882 -0.0334 -0.0126 +45577TIP3 OH248337 1.107 3.285 1.266 0.3901 0.2086 -0.6299 +45577TIP3 H148338 1.057 3.217 1.311 0.1981 -0.0076 -1.1630 +45577TIP3 H248339 1.063 3.295 1.181 1.6965 -0.5288 -1.4252 +45578TIP3 OH248340 2.379 6.360 2.527 0.3243 -0.3474 -0.2019 +45578TIP3 H148341 2.393 6.432 2.466 -0.5610 0.3890 0.4189 +45578TIP3 H248342 2.295 6.381 2.569 1.3441 -0.2960 1.9554 +45579TIP3 OH248343 8.304 7.264 1.710 0.1512 0.6062 0.3919 +45579TIP3 H148344 8.275 7.245 1.799 0.0596 -1.2286 0.0043 +45579TIP3 H248345 8.296 7.181 1.663 0.7160 1.3967 -1.1961 +45580TIP3 OH248346 2.394 3.023 19.534 -0.4265 0.3284 0.0541 +45580TIP3 H148347 2.312 3.072 19.529 -0.8174 -0.1744 1.2414 +45580TIP3 H248348 2.416 3.021 19.627 -1.6214 -3.6168 0.4376 +45581TIP3 OH248349 5.818 0.711 20.761 0.4479 -0.3245 0.0118 +45581TIP3 H148350 5.837 0.620 20.736 -0.2038 -0.7102 0.8380 +45581TIP3 H248351 5.724 0.720 20.747 0.3515 -0.0662 0.7659 +45582TIP3 OH248352 5.869 9.206 2.577 0.2505 0.5985 -0.0560 +45582TIP3 H148353 5.918 9.171 2.652 -0.6742 -0.1585 0.2073 +45582TIP3 H248354 5.895 9.151 2.504 1.1066 1.2994 -0.2898 +45583TIP3 OH248355 10.044 2.532 0.357 0.0019 0.6415 0.2124 +45583TIP3 H148356 9.990 2.562 0.431 -0.8649 -0.8455 0.2102 +45583TIP3 H248357 10.003 2.451 0.328 -0.5131 1.8443 -2.7992 +45584TIP3 OH248358 3.419 10.850 2.532 -0.1189 -0.1765 0.1632 +45584TIP3 H148359 3.427 10.917 2.600 -1.1638 2.1511 -1.8452 +45584TIP3 H248360 3.348 10.793 2.563 -0.8736 1.0893 0.8521 +45585TIP3 OH248361 4.908 2.994 4.042 -0.6767 -0.5836 -0.4509 +45585TIP3 H148362 4.954 3.078 4.051 -2.4481 0.2356 2.1422 +45585TIP3 H248363 4.972 2.929 4.069 -0.9876 0.5720 3.6388 +45586TIP3 OH248364 1.821 10.050 21.011 -0.3500 -0.4965 -0.3881 +45586TIP3 H148365 1.728 10.026 21.009 -0.2697 -0.7269 -1.9733 +45586TIP3 H248366 1.821 10.146 21.015 -0.6575 -0.4478 -1.4977 +45587TIP3 OH248367 11.093 4.674 20.965 0.1046 -0.1329 0.3017 +45587TIP3 H148368 11.077 4.655 20.873 1.1045 -1.3433 0.3487 +45587TIP3 H248369 11.051 4.758 20.980 0.1190 0.1888 -1.3101 +45588TIP3 OH248370 1.156 2.928 1.751 0.2411 -0.2071 -0.6677 +45588TIP3 H148371 1.108 2.948 1.831 0.9547 -2.8042 0.5047 +45588TIP3 H248372 1.237 2.979 1.760 -0.5824 1.1907 -0.8240 +45589TIP3 OH248373 11.521 6.872 20.432 -0.0802 -0.2040 -0.2765 +45589TIP3 H148374 11.426 6.859 20.441 -0.0294 -0.8888 -0.6759 +45589TIP3 H248375 11.529 6.962 20.401 -0.5897 -0.0884 -0.1011 +45590TIP3 OH248376 6.456 4.288 20.964 -0.1089 1.2004 -0.5760 +45590TIP3 H148377 6.469 4.371 20.919 -1.9005 1.7303 -0.2052 +45590TIP3 H248378 6.442 4.225 20.893 0.3983 1.3684 -0.8309 +45591TIP3 OH248379 3.835 0.776 22.146 -0.0812 -0.1228 -0.2634 +45591TIP3 H148380 3.802 0.823 22.069 0.5440 0.9978 0.1409 +45591TIP3 H248381 3.763 0.779 22.209 0.4071 1.5241 0.2733 +45592TIP3 OH248382 10.757 10.180 1.439 0.0112 -0.0670 -0.3231 +45592TIP3 H148383 10.677 10.220 1.473 0.0457 1.5305 -1.9978 +45592TIP3 H248384 10.826 10.212 1.497 0.0050 2.2219 -1.4856 +45593TIP3 OH248385 0.455 6.603 1.892 0.0105 0.6025 0.0157 +45593TIP3 H148386 0.509 6.664 1.842 -1.3406 2.4975 0.7714 +45593TIP3 H248387 0.429 6.536 1.829 2.8866 -0.2286 -0.4478 +45594TIP3 OH248388 2.568 9.380 0.946 0.3143 0.4324 0.0914 +45594TIP3 H148389 2.540 9.314 0.882 0.7953 1.0400 -0.7625 +45594TIP3 H248390 2.487 9.428 0.967 -0.0250 -0.3716 0.6709 +45595TIP3 OH248391 2.207 0.324 20.094 0.2076 -0.0336 0.9217 +45595TIP3 H148392 2.112 0.333 20.086 0.3090 1.3114 1.0832 +45595TIP3 H248393 2.226 0.348 20.185 1.0111 2.9778 0.0820 +45596TIP3 OH248394 8.386 8.597 20.194 0.1755 0.2199 0.1646 +45596TIP3 H148395 8.328 8.673 20.200 0.6509 0.5837 0.3346 +45596TIP3 H248396 8.402 8.585 20.101 -0.6811 -0.2860 0.0791 +45597TIP3 OH248397 5.300 8.440 0.224 0.1836 0.4339 -0.1367 +45597TIP3 H148398 5.233 8.440 0.155 0.0348 -3.4100 -0.2247 +45597TIP3 H248399 5.251 8.429 0.305 0.4598 3.6744 0.6171 +45598TIP3 OH248400 6.280 4.294 2.482 -0.2115 0.4629 -0.2045 +45598TIP3 H148401 6.329 4.370 2.453 1.2913 -0.4741 -0.2056 +45598TIP3 H248402 6.239 4.260 2.403 -1.6562 1.7518 -0.0625 +45599TIP3 OH248403 2.978 2.760 21.653 0.5144 0.4424 0.1272 +45599TIP3 H148404 2.905 2.820 21.662 0.9211 1.1496 -1.0623 +45599TIP3 H248405 2.938 2.677 21.625 0.1045 0.6296 0.1512 +45600TIP3 OH248406 6.465 11.668 20.093 -0.0460 0.3984 -0.2606 +45600TIP3 H148407 6.496 11.636 20.178 0.5439 1.6764 0.0293 +45600TIP3 H248408 6.534 11.641 20.031 -0.4137 -0.4210 -0.3242 +45601TIP3 OH248409 0.571 10.250 19.540 0.4363 0.1414 -0.5341 +45601TIP3 H148410 0.647 10.197 19.563 -0.2019 -0.4834 0.2126 +45601TIP3 H248411 0.529 10.203 19.468 -2.4373 -2.8053 2.6818 +45602TIP3 OH248412 3.484 11.614 23.271 -0.1192 0.3267 0.5133 +45602TIP3 H148413 3.497 11.635 23.363 -0.8100 -2.2110 1.2675 +45602TIP3 H248414 3.534 11.533 23.258 0.4075 0.9152 -1.5132 +45603TIP3 OH248415 7.090 0.088 1.195 0.0375 0.5534 -0.1268 +45603TIP3 H148416 7.047 0.148 1.133 -2.2092 0.4999 1.2720 +45603TIP3 H248417 7.028 0.080 1.267 2.1129 -0.2235 1.6690 +45604TIP3 OH248418 9.437 9.251 2.008 0.3874 0.2825 -1.0031 +45604TIP3 H148419 9.417 9.341 1.980 1.9415 1.6950 1.9640 +45604TIP3 H248420 9.364 9.226 2.064 2.0357 1.6611 1.9773 +45605TIP3 OH248421 5.058 3.310 21.914 0.3957 -0.2607 -0.2019 +45605TIP3 H148422 5.051 3.360 21.996 1.4509 0.5544 -0.6012 +45605TIP3 H248423 5.078 3.375 21.847 2.3057 -1.2513 -0.6561 +45606TIP3 OH248424 10.513 0.757 21.893 -0.7271 -0.4290 0.3478 +45606TIP3 H148425 10.513 0.663 21.910 0.5759 -0.8606 -1.6374 +45606TIP3 H248426 10.461 0.767 21.812 -2.1171 0.7832 1.3213 +45607TIP3 OH248427 4.647 9.738 0.312 -0.9038 -0.3096 0.3552 +45607TIP3 H148428 4.618 9.782 0.392 0.2198 -0.8374 1.0832 +45607TIP3 H248429 4.728 9.783 0.287 0.2102 -1.8171 1.0619 +45608TIP3 OH248430 10.269 4.546 1.976 -0.1892 0.4304 0.3067 +45608TIP3 H148431 10.273 4.453 1.955 -1.4023 -0.1590 2.4252 +45608TIP3 H248432 10.182 4.559 2.014 0.3079 2.2061 0.9553 +45609TIP3 OH248433 1.890 9.375 21.115 0.3072 -0.1309 -0.1708 +45609TIP3 H148434 1.957 9.307 21.121 0.3755 -0.0111 0.5179 +45609TIP3 H248435 1.911 9.436 21.186 -0.5246 -0.0914 0.0523 +45610TIP3 OH248436 5.586 10.747 22.932 0.0251 -0.3812 -0.4317 +45610TIP3 H148437 5.672 10.787 22.923 -0.1996 0.0856 -0.5661 +45610TIP3 H248438 5.572 10.741 23.027 -0.0214 0.0461 -0.4101 +45611TIP3 OH248439 7.472 4.378 0.493 0.9143 -0.0661 -0.1842 +45611TIP3 H148440 7.543 4.408 0.549 1.5995 0.2735 -1.2112 +45611TIP3 H248441 7.502 4.295 0.456 0.2276 -0.5825 0.3787 +45612TIP3 OH248442 6.909 7.714 2.372 0.3297 0.4452 -0.3390 +45612TIP3 H148443 6.991 7.759 2.353 1.2409 -1.3681 -0.9456 +45612TIP3 H248444 6.906 7.641 2.309 -0.3498 -1.1656 1.4495 +45613TIP3 OH248445 9.557 6.841 0.425 0.7339 0.0784 0.1945 +45613TIP3 H148446 9.598 6.820 0.341 -1.0863 -0.7319 -0.5496 +45613TIP3 H248447 9.506 6.920 0.408 0.0694 -0.2894 0.4157 +45614TIP3 OH248448 8.888 9.045 22.410 -0.0045 -0.1466 1.1164 +45614TIP3 H148449 8.953 8.984 22.445 -1.0050 -1.0899 1.3758 +45614TIP3 H248450 8.838 9.073 22.487 -0.4488 -0.0942 0.8147 +45615TIP3 OH248451 0.926 1.830 2.741 -0.3085 -0.2678 0.8897 +45615TIP3 H148452 0.900 1.820 2.649 0.2819 0.9872 0.5718 +45615TIP3 H248453 0.845 1.855 2.786 -0.1368 1.5592 0.2636 +45616TIP3 OH248454 2.037 4.365 21.500 -0.1792 0.2023 -0.0697 +45616TIP3 H148455 2.035 4.296 21.567 2.4675 -0.4332 -0.5325 +45616TIP3 H248456 2.001 4.442 21.544 2.2678 0.0595 2.4858 +45617TIP3 OH248457 2.329 2.016 19.576 -0.2382 0.6922 0.1006 +45617TIP3 H148458 2.410 1.965 19.576 0.5551 1.8216 -1.7372 +45617TIP3 H248459 2.275 1.977 19.644 1.3636 -0.8856 0.5297 +45618TIP3 OH248460 9.837 2.043 0.438 -0.1373 0.0760 -1.0661 +45618TIP3 H148461 9.793 2.072 0.358 -1.2153 -0.6842 -0.7672 +45618TIP3 H248462 9.888 1.967 0.410 -0.0226 0.1822 -1.1494 +45619TIP3 OH248463 10.283 4.871 23.287 0.1995 -0.2235 0.0910 +45619TIP3 H148464 10.237 4.942 23.242 -0.7277 -1.0159 -0.2471 +45619TIP3 H248465 10.214 4.807 23.305 0.9268 -0.7993 0.8717 +45620TIP3 OH248466 5.408 5.611 20.033 -0.1681 -0.7021 -0.0425 +45620TIP3 H148467 5.342 5.680 20.040 0.7705 0.2176 -0.1160 +45620TIP3 H248468 5.411 5.589 19.940 -0.7950 -1.1777 0.0452 +45621TIP3 OH248469 9.401 6.428 3.024 0.6991 -0.4749 0.4056 +45621TIP3 H148470 9.353 6.471 3.095 -1.5352 -0.9843 -0.7081 +45621TIP3 H248471 9.368 6.338 3.023 1.1062 -0.6374 -0.9008 +45622TIP3 OH248472 4.951 11.128 4.081 0.1089 0.2163 -0.0220 +45622TIP3 H148473 5.045 11.138 4.094 0.1204 -0.8697 0.8835 +45622TIP3 H248474 4.923 11.210 4.040 1.4524 0.5179 -0.3608 +45623TIP3 OH248475 7.564 11.643 20.723 0.2365 -0.1797 0.3122 +45623TIP3 H148476 7.484 11.590 20.722 0.8224 -1.0608 -0.3906 +45623TIP3 H248477 7.533 11.733 20.707 -0.6235 -0.4840 0.2201 +45624TIP3 OH248478 6.275 6.680 0.074 0.0046 -0.2742 -0.1957 +45624TIP3 H148479 6.323 6.763 0.081 0.7397 -0.8044 1.6770 +45624TIP3 H248480 6.268 6.664 -0.020 1.0894 1.1940 -0.5672 +45625TIP3 OH248481 1.163 5.458 1.050 -0.3177 -0.0537 -0.0478 +45625TIP3 H148482 1.238 5.494 1.004 -0.4414 0.3527 0.0611 +45625TIP3 H248483 1.119 5.403 0.986 -0.3909 0.3699 -0.3678 +45626TIP3 OH248484 0.527 10.731 4.074 0.0105 -0.0608 -0.3315 +45626TIP3 H148485 0.480 10.778 4.144 -0.9730 -1.4773 0.0126 +45626TIP3 H248486 0.495 10.771 3.993 0.6742 1.1609 -0.0155 +45627TIP3 OH248487 11.542 5.707 21.709 0.3163 -0.0160 -0.2098 +45627TIP3 H148488 11.567 5.657 21.787 2.8603 0.1138 -0.8455 +45627TIP3 H248489 11.493 5.782 21.744 -0.4563 -1.0705 1.0533 +45628TIP3 OH248490 1.869 2.610 21.115 0.1769 0.6094 0.2547 +45628TIP3 H148491 1.853 2.663 21.194 -1.1241 -0.4612 0.7481 +45628TIP3 H248492 1.942 2.554 21.139 -0.6709 -0.2168 0.9915 +45629TIP3 OH248493 1.474 2.169 3.796 -0.4081 0.4843 -0.2953 +45629TIP3 H148494 1.471 2.260 3.825 -0.6267 0.2833 0.3244 +45629TIP3 H248495 1.566 2.145 3.800 -0.6659 -0.7910 4.3084 +45630TIP3 OH248496 5.652 10.028 21.903 -0.3014 -0.4629 -0.5159 +45630TIP3 H148497 5.702 10.104 21.875 0.0672 -0.9391 -1.1798 +45630TIP3 H248498 5.689 10.005 21.988 -1.0174 0.6265 0.1163 +45631TIP3 OH248499 7.143 0.455 0.841 -0.5177 0.0301 0.2954 +45631TIP3 H148500 7.229 0.441 0.879 -1.5415 1.0277 3.2314 +45631TIP3 H248501 7.154 0.532 0.784 0.4851 0.2392 0.7550 +45632TIP3 OH248502 8.870 5.259 3.272 0.0491 0.3003 -0.3528 +45632TIP3 H148503 8.958 5.237 3.242 0.6318 0.2480 1.2702 +45632TIP3 H248504 8.834 5.176 3.302 0.3276 0.6748 1.0835 +45633TIP3 OH248505 6.844 5.796 22.844 -0.2200 -0.1474 0.0808 +45633TIP3 H148506 6.866 5.848 22.767 -0.2833 0.0779 0.2125 +45633TIP3 H248507 6.885 5.843 22.917 0.1360 -0.5483 0.1436 +45634TIP3 OH248508 1.553 10.196 1.985 -1.2307 -0.3816 -0.7467 +45634TIP3 H148509 1.641 10.230 2.001 -0.6080 -1.7825 -1.0344 +45634TIP3 H248510 1.532 10.225 1.896 -0.4749 -1.1841 -1.2028 +45635TIP3 OH248511 4.946 6.491 6.867 -0.5989 0.3307 -0.0656 +45635TIP3 H148512 4.950 6.448 6.782 -1.3572 1.5647 -0.7456 +45635TIP3 H248513 4.984 6.577 6.852 -1.6877 0.9412 0.6023 +45636TIP3 OH248514 1.695 8.631 3.840 -0.2423 0.1499 0.1752 +45636TIP3 H148515 1.714 8.722 3.814 2.4773 -0.5515 -0.6315 +45636TIP3 H248516 1.748 8.617 3.918 -0.2965 -0.8588 0.0435 +45637TIP3 OH248517 0.228 9.658 0.866 0.2679 0.2370 0.2192 +45637TIP3 H148518 0.146 9.615 0.891 0.0705 1.3025 1.5413 +45637TIP3 H248519 0.244 9.721 0.936 2.3957 -0.1530 0.1571 +45638TIP3 OH248520 2.504 10.662 20.267 0.0902 -0.8464 0.2854 +45638TIP3 H148521 2.594 10.637 20.287 -0.2129 -1.8882 0.3613 +45638TIP3 H248522 2.455 10.580 20.266 -1.0478 -0.2202 1.1656 +45639TIP3 OH248523 10.172 3.371 4.009 0.0882 -0.7252 -0.3261 +45639TIP3 H148524 10.223 3.293 3.988 1.6069 0.5041 -1.5239 +45639TIP3 H248525 10.108 3.342 4.074 0.5333 -2.9586 -0.8134 +45640TIP3 OH248526 1.483 1.935 19.991 0.0652 -0.3237 -0.4963 +45640TIP3 H148527 1.576 1.920 19.974 0.3312 -0.6671 1.0739 +45640TIP3 H248528 1.457 2.001 19.927 0.4406 -2.8186 -3.4669 +45641TIP3 OH248529 5.214 7.607 2.217 0.2897 0.5316 0.2201 +45641TIP3 H148530 5.286 7.565 2.264 0.9489 0.1165 -1.0995 +45641TIP3 H248531 5.184 7.541 2.155 0.0328 1.3551 -0.5577 +45642TIP3 OH248532 5.773 5.665 1.661 -0.1266 0.3351 -0.3403 +45642TIP3 H148533 5.681 5.688 1.647 -0.2320 1.9697 2.2888 +45642TIP3 H248534 5.774 5.569 1.658 -1.9253 0.2690 -0.3170 +45643TIP3 OH248535 4.406 10.667 3.029 -0.4214 0.6250 -0.3072 +45643TIP3 H148536 4.419 10.761 3.034 2.2285 0.2995 0.2591 +45643TIP3 H248537 4.458 10.640 2.953 -0.8683 -0.4334 -0.2539 +45644TIP3 OH248538 10.871 3.976 2.871 0.1441 0.0592 0.2500 +45644TIP3 H148539 10.779 3.966 2.849 0.5364 -1.9052 -0.8079 +45644TIP3 H248540 10.910 4.016 2.793 0.5481 -1.4089 -0.3446 +45645TIP3 OH248541 5.779 8.940 1.526 -0.9399 -0.4036 0.0448 +45645TIP3 H148542 5.802 8.890 1.447 -1.1483 2.2179 -1.7900 +45645TIP3 H248543 5.720 9.008 1.495 -1.2098 0.5928 2.5403 +45646TIP3 OH248544 10.796 3.488 1.794 -0.5857 0.0278 -0.2882 +45646TIP3 H148545 10.769 3.453 1.879 1.1216 0.2870 0.4054 +45646TIP3 H248546 10.862 3.554 1.815 1.2220 -1.1530 -1.8646 +45647TIP3 OH248547 8.184 7.329 2.965 -0.4605 -0.3971 0.0319 +45647TIP3 H148548 8.126 7.387 3.014 -0.8531 -0.6834 -0.0946 +45647TIP3 H248549 8.131 7.298 2.892 -0.9471 -2.5310 1.2087 +45648TIP3 OH248550 10.925 4.923 22.613 -0.2807 0.3599 0.3713 +45648TIP3 H148551 10.925 4.967 22.528 1.6975 0.0383 0.1519 +45648TIP3 H248552 10.915 4.994 22.677 0.8975 0.9483 -0.0588 +45649TIP3 OH248553 7.474 3.784 2.347 0.2198 -0.3188 0.1852 +45649TIP3 H148554 7.543 3.850 2.346 0.4328 -0.5422 -0.3926 +45649TIP3 H248555 7.409 3.815 2.284 0.7817 -1.1326 -0.8194 +45650TIP3 OH248556 0.186 6.312 19.251 0.1507 1.6682 0.5577 +45650TIP3 H148557 0.176 6.353 19.165 1.0159 0.3350 -0.2264 +45650TIP3 H248558 0.281 6.305 19.262 0.0647 2.2854 1.8729 +45651TIP3 OH248559 8.014 4.077 3.064 -0.2893 0.0710 0.3608 +45651TIP3 H148560 7.974 3.990 3.065 -0.4470 0.1392 0.1338 +45651TIP3 H248561 7.969 4.123 2.993 -0.1257 0.2996 0.4047 +45652TIP3 OH248562 0.240 5.870 22.417 -0.2322 0.2074 0.6086 +45652TIP3 H148563 0.258 5.778 22.432 -0.4470 0.0664 0.0290 +45652TIP3 H248564 0.160 5.871 22.365 -0.4656 0.7337 0.9617 +45653TIP3 OH248565 4.603 2.011 22.272 -0.0993 0.1966 0.1364 +45653TIP3 H148566 4.638 1.933 22.229 -2.7950 0.0353 -2.0330 +45653TIP3 H248567 4.512 1.989 22.291 -0.2235 1.9394 1.9023 +45654TIP3 OH248568 11.175 7.547 0.156 0.0645 -0.1093 -0.0326 +45654TIP3 H148569 11.139 7.513 0.074 1.0057 -1.1528 -0.0459 +45654TIP3 H248570 11.226 7.624 0.129 -0.4859 0.1766 -0.2753 +45655TIP3 OH248571 2.071 4.555 20.332 0.1535 -0.0774 -0.0344 +45655TIP3 H148572 2.007 4.554 20.261 0.4652 0.1904 -0.3215 +45655TIP3 H248573 2.156 4.553 20.288 0.3662 -2.3180 0.3619 +45656TIP3 OH248574 1.641 7.583 3.069 0.6280 -0.0060 -0.4322 +45656TIP3 H148575 1.707 7.646 3.043 0.0419 -0.3546 -2.9967 +45656TIP3 H248576 1.635 7.522 2.996 -3.3886 0.7231 -0.9678 +45657TIP3 OH248577 1.144 4.879 0.569 -0.0964 -0.3634 0.5217 +45657TIP3 H148578 1.179 4.827 0.642 -0.6627 0.1074 1.1364 +45657TIP3 H248579 1.152 4.969 0.599 -3.7289 -0.2712 1.5888 +45658TIP3 OH248580 0.644 11.318 4.074 -0.2904 -0.0928 -0.1207 +45658TIP3 H148581 0.712 11.251 4.081 -1.6412 -1.4015 1.3065 +45658TIP3 H248582 0.641 11.357 4.161 -1.8883 -0.6300 0.0919 +45659TIP3 OH248583 2.125 4.354 23.113 -0.5568 0.3191 0.1104 +45659TIP3 H148584 2.175 4.325 23.037 1.2956 3.5215 -0.1138 +45659TIP3 H248585 2.162 4.306 23.187 1.1742 0.7623 -0.4218 +45660TIP3 OH248586 2.847 1.841 1.324 -0.1809 -0.0439 -0.4137 +45660TIP3 H148587 2.861 1.790 1.244 1.7191 -0.4507 0.1361 +45660TIP3 H248588 2.929 1.890 1.335 0.5030 -1.6454 2.4476 +45661TIP3 OH248589 4.365 1.581 1.653 0.5175 0.0150 0.5401 +45661TIP3 H148590 4.452 1.559 1.688 0.3441 0.2441 1.1233 +45661TIP3 H248591 4.318 1.619 1.727 -0.2179 -0.4676 0.3353 +45662TIP3 OH248592 9.459 10.173 20.002 0.2039 0.1189 0.1547 +45662TIP3 H148593 9.509 10.102 20.041 -2.1143 -1.0709 1.1683 +45662TIP3 H248594 9.396 10.199 20.070 -1.6811 0.3563 -1.5639 +45663TIP3 OH248595 4.169 5.028 4.596 0.1821 -0.0662 0.1607 +45663TIP3 H148596 4.164 5.034 4.691 0.6942 -0.9427 0.2544 +45663TIP3 H248597 4.234 5.094 4.571 0.9450 -0.6603 0.5417 +45664TIP3 OH248598 7.990 4.793 0.611 -0.3395 -0.4593 -0.0872 +45664TIP3 H148599 8.027 4.880 0.594 -1.6115 0.2674 0.6815 +45664TIP3 H248600 8.008 4.777 0.704 -0.0578 -1.0612 -0.2389 +45665TIP3 OH248601 3.536 6.724 2.256 -0.1161 0.6843 0.2626 +45665TIP3 H148602 3.568 6.771 2.333 1.8113 -1.3393 0.8138 +45665TIP3 H248603 3.487 6.650 2.292 -0.0695 0.2959 -0.4566 +45666TIP3 OH248604 10.516 10.067 3.340 -0.0244 -0.5162 -0.1206 +45666TIP3 H148605 10.440 10.124 3.352 -0.1171 -0.6922 0.1564 +45666TIP3 H248606 10.495 10.014 3.263 0.8487 1.0672 -1.5024 +45667TIP3 OH248607 9.899 10.957 3.040 0.3224 -0.4457 0.4478 +45667TIP3 H148608 9.943 10.993 2.963 -0.7212 -1.5684 -0.7242 +45667TIP3 H248609 9.957 10.887 3.070 -1.0258 -2.6769 -1.7608 +45668TIP3 OH248610 0.358 5.489 23.236 -0.3221 0.4585 0.2659 +45668TIP3 H148611 0.453 5.504 23.234 -0.3305 0.5012 0.1884 +45668TIP3 H248612 0.338 5.472 23.328 -0.2149 0.2945 0.2591 +45669TIP3 OH248613 10.845 11.606 2.824 0.7017 0.2145 -0.2784 +45669TIP3 H148614 10.810 11.620 2.912 0.9032 1.1406 -0.3270 +45669TIP3 H248615 10.929 11.652 2.825 -0.1517 1.9465 -1.5100 +45670TIP3 OH248616 3.705 1.763 22.801 0.0312 -0.1425 -0.5426 +45670TIP3 H148617 3.791 1.731 22.830 -0.3163 -0.5156 0.0906 +45670TIP3 H248618 3.684 1.834 22.862 0.3299 0.6264 -1.3102 +45671TIP3 OH248619 5.494 11.487 22.405 0.3148 0.1687 -0.0316 +45671TIP3 H148620 5.461 11.575 22.424 0.7565 0.0824 1.2839 +45671TIP3 H248621 5.444 11.430 22.464 0.6938 -0.3377 -0.1923 +45672TIP3 OH248622 8.668 10.272 1.385 -0.1349 0.0239 0.7831 +45672TIP3 H148623 8.701 10.182 1.392 -1.2510 -0.3089 2.4412 +45672TIP3 H248624 8.746 10.327 1.385 0.5235 -0.8876 1.2494 +45673TIP3 OH248625 4.724 6.068 4.023 -0.0020 -0.1737 -0.0655 +45673TIP3 H148626 4.804 6.061 4.074 0.1157 0.1833 -0.1944 +45673TIP3 H248627 4.676 5.987 4.041 0.4352 -0.4357 -0.0703 +45674TIP3 OH248628 2.603 0.417 20.087 -0.6379 0.0121 0.1623 +45674TIP3 H148629 2.675 0.461 20.041 -0.0321 0.3442 1.3888 +45674TIP3 H248630 2.527 0.473 20.071 0.0121 1.2941 1.2752 +45675TIP3 OH248631 3.020 11.545 21.831 -0.5664 0.1525 -0.0625 +45675TIP3 H148632 3.105 11.559 21.872 -0.2429 -0.7569 -0.3958 +45675TIP3 H248633 2.978 11.631 21.832 -0.1677 0.3425 1.2657 +45676TIP3 OH248634 9.190 4.133 21.812 -0.4225 -0.1160 -0.0509 +45676TIP3 H148635 9.204 4.173 21.898 -1.9849 1.3375 -0.4127 +45676TIP3 H248636 9.095 4.119 21.808 -0.9683 3.1037 -2.7932 +45677TIP3 OH248637 11.223 7.447 1.697 -0.7079 0.0801 0.4503 +45677TIP3 H148638 11.162 7.446 1.770 -1.0275 -0.4320 0.1818 +45677TIP3 H248639 11.202 7.528 1.649 -1.1554 -0.0786 0.3772 +45678TIP3 OH248640 9.732 6.855 22.657 0.1012 -0.2615 0.1909 +45678TIP3 H148641 9.771 6.906 22.728 -0.4028 -1.4834 1.3964 +45678TIP3 H248642 9.732 6.914 22.582 0.2146 1.2441 1.3257 +45679TIP3 OH248643 3.647 8.172 21.150 0.8686 -0.1027 -0.3042 +45679TIP3 H148644 3.688 8.095 21.110 -1.4159 -2.1892 1.1056 +45679TIP3 H248645 3.712 8.203 21.213 1.5247 -1.4621 -0.2591 +45680TIP3 OH248646 6.459 8.739 21.641 -0.1850 -0.3435 0.4662 +45680TIP3 H148647 6.465 8.807 21.708 -0.4582 0.1121 0.0386 +45680TIP3 H248648 6.546 8.698 21.641 -0.1281 -0.2288 0.9677 +45681TIP3 OH248649 0.327 8.001 2.794 0.0734 -0.9121 0.1047 +45681TIP3 H148650 0.237 8.019 2.768 -0.3206 0.0611 1.9709 +45681TIP3 H248651 0.376 8.079 2.768 -0.3889 0.2209 2.3998 +45682TIP3 OH248652 5.515 0.728 1.832 -0.0967 -0.2577 -0.4309 +45682TIP3 H148653 5.448 0.797 1.835 1.1449 0.9831 2.3866 +45682TIP3 H248654 5.512 0.689 1.919 -0.1807 -3.3190 -1.6936 +45683TIP3 OH248655 7.751 6.303 2.755 -0.5797 1.0244 -0.2350 +45683TIP3 H148656 7.839 6.339 2.740 -0.4042 0.5593 -0.3214 +45683TIP3 H248657 7.705 6.373 2.802 -0.1534 1.2569 -0.1577 +45684TIP3 OH248658 9.428 7.288 19.731 -0.1941 0.1295 0.3030 +45684TIP3 H148659 9.373 7.280 19.653 -0.2410 0.8526 0.2504 +45684TIP3 H248660 9.516 7.302 19.696 -0.0183 -0.7384 0.3836 +45685TIP3 OH248661 5.946 5.762 21.433 -0.0139 -0.0032 -0.1676 +45685TIP3 H148662 5.878 5.727 21.376 0.6201 -1.6191 0.0113 +45685TIP3 H248663 5.973 5.688 21.487 0.1930 1.2102 1.4674 +45686TIP3 OH248664 9.805 7.518 3.239 -0.1485 0.0361 -0.6629 +45686TIP3 H148665 9.799 7.613 3.228 1.4408 0.1044 -1.1738 +45686TIP3 H248666 9.732 7.483 3.188 -0.3616 0.9542 -1.0084 +45687TIP3 OH248667 1.621 10.791 21.770 -0.0220 0.4709 0.1105 +45687TIP3 H148668 1.541 10.830 21.807 -0.0014 1.8995 -1.2112 +45687TIP3 H248669 1.591 10.713 21.725 -0.2764 -0.3954 1.7126 +45688TIP3 OH248670 9.294 8.095 3.393 0.2124 0.3134 -0.1625 +45688TIP3 H148671 9.250 8.029 3.447 -1.2067 0.5860 -0.9595 +45688TIP3 H248672 9.352 8.044 3.336 -0.3033 -0.1922 -0.2448 +45689TIP3 OH248673 10.175 8.777 20.219 -0.2988 0.5820 -0.2949 +45689TIP3 H148674 10.091 8.779 20.173 0.1089 -1.7786 -1.3170 +45689TIP3 H248675 10.236 8.742 20.154 1.1560 0.8557 0.8937 +45690TIP3 OH248676 10.886 9.245 22.942 -0.1473 0.0608 -0.2117 +45690TIP3 H148677 10.907 9.245 22.849 -0.0328 1.4142 -0.2137 +45690TIP3 H248678 10.905 9.335 22.970 -0.1637 -0.3373 1.1180 +45691TIP3 OH248679 5.204 4.368 1.804 -0.0420 -0.0874 -0.9217 +45691TIP3 H148680 5.150 4.446 1.814 0.7524 0.2193 1.7474 +45691TIP3 H248681 5.188 4.317 1.884 2.2351 -0.8317 -0.8664 +45692TIP3 OH248682 0.658 7.185 23.372 -0.5327 0.6011 -0.4122 +45692TIP3 H148683 0.661 7.213 23.464 2.2103 -0.4124 -0.1106 +45692TIP3 H248684 0.580 7.130 23.367 -0.5953 0.4694 1.3818 +45693TIP3 OH248685 9.240 0.389 21.000 0.3085 -0.0199 0.0820 +45693TIP3 H148686 9.216 0.334 20.926 -0.0441 0.3184 -0.0537 +45693TIP3 H248687 9.259 0.327 21.071 -0.4061 -0.3021 0.0271 +45694TIP3 OH248688 10.594 3.237 1.147 0.4086 -0.7735 0.1551 +45694TIP3 H148689 10.668 3.254 1.088 -0.0878 0.0868 -0.2424 +45694TIP3 H248690 10.634 3.207 1.228 1.2917 0.9391 0.3985 +45695TIP3 OH248691 2.214 0.913 21.848 -0.0617 0.6175 0.1537 +45695TIP3 H148692 2.227 0.864 21.929 -0.3360 -0.6910 -0.5600 +45695TIP3 H248693 2.175 0.996 21.876 2.1503 1.2732 1.5709 +45696TIP3 OH248694 1.128 10.687 21.701 -0.9146 -0.5496 -0.4864 +45696TIP3 H148695 1.115 10.689 21.606 -0.2548 -2.7128 -0.6657 +45696TIP3 H248696 1.105 10.776 21.730 -0.3775 0.3963 -2.7464 +45697TIP3 OH248697 3.774 8.643 2.559 -0.4796 0.1588 -0.4364 +45697TIP3 H148698 3.812 8.694 2.487 -1.4021 -1.4702 -2.1486 +45697TIP3 H248699 3.848 8.593 2.594 -0.1943 0.2961 -0.8327 +45698TIP3 OH248700 8.017 7.360 19.226 -0.7016 0.1604 0.4295 +45698TIP3 H148701 8.100 7.376 19.182 -0.8957 0.1846 0.0654 +45698TIP3 H248702 8.001 7.266 19.215 0.0440 -0.1602 1.8636 +45699TIP3 OH248703 4.861 9.140 22.866 -0.0353 0.6514 0.2663 +45699TIP3 H148704 4.899 9.226 22.884 -0.7001 1.0352 -0.1329 +45699TIP3 H248705 4.864 9.132 22.770 -1.1578 0.7947 0.2038 +45700TIP3 OH248706 7.543 2.637 2.284 0.4076 0.0912 -0.7832 +45700TIP3 H148707 7.510 2.626 2.373 0.6934 -0.3034 -0.7240 +45700TIP3 H248708 7.531 2.730 2.265 1.0783 0.3368 -0.0421 +45701TIP3 OH248709 5.168 1.081 0.120 -0.0508 -0.7481 0.4428 +45701TIP3 H148710 5.105 1.138 0.164 -0.4239 -1.0647 0.3322 +45701TIP3 H248711 5.228 1.053 0.189 1.1057 1.0257 0.2151 +45702TIP3 OH248712 7.801 2.293 2.034 0.4081 -0.4535 0.2759 +45702TIP3 H148713 7.759 2.338 1.961 0.1138 -0.5252 0.4023 +45702TIP3 H248714 7.895 2.296 2.013 0.3417 -0.2860 0.0027 +45703TIP3 OH248715 5.373 11.622 1.974 -0.6072 -0.0432 0.0903 +45703TIP3 H148716 5.442 11.685 1.953 1.0481 -1.2840 1.4631 +45703TIP3 H248717 5.301 11.674 2.008 0.4298 1.1713 0.4796 +45704TIP3 OH248718 7.096 3.230 14.159 0.3047 0.4028 -0.7071 +45704TIP3 H148719 7.185 3.195 14.169 0.4434 0.1176 -2.5910 +45704TIP3 H248720 7.099 3.315 14.203 1.6783 0.6206 -1.1539 +45705TIP3 OH248721 3.182 4.173 20.181 -0.0353 -0.2465 -0.1945 +45705TIP3 H148722 3.217 4.243 20.237 1.8402 -0.3401 -1.1581 +45705TIP3 H248723 3.210 4.198 20.093 -0.7994 -1.3650 -0.7718 +45706TIP3 OH248724 2.251 9.656 0.853 -0.3703 -0.1836 -0.0791 +45706TIP3 H148725 2.262 9.749 0.869 -0.7891 0.0773 -1.2165 +45706TIP3 H248726 2.336 9.627 0.818 -0.4816 -0.0543 -0.4639 +45707TIP3 OH248727 3.547 2.692 21.893 -0.0234 -0.3829 -0.6873 +45707TIP3 H148728 3.545 2.607 21.937 -1.5151 0.6803 1.4812 +45707TIP3 H248729 3.550 2.671 21.799 0.0127 -2.7992 -0.1998 +45708TIP3 OH248730 5.865 10.603 20.125 0.4359 0.1500 -0.3692 +45708TIP3 H148731 5.829 10.687 20.153 0.5928 0.2498 -0.4663 +45708TIP3 H248732 5.797 10.539 20.147 -0.6991 0.5603 -2.3488 +45709TIP3 OH248733 1.740 1.255 3.572 0.3426 0.2235 0.2299 +45709TIP3 H148734 1.702 1.192 3.510 0.8335 -2.0452 2.0969 +45709TIP3 H248735 1.815 1.292 3.524 -0.2410 -0.2257 -1.0953 +45710TIP3 OH248736 2.951 4.778 2.896 0.4480 0.4876 -0.0093 +45710TIP3 H148737 2.931 4.716 2.826 0.0583 0.6789 -0.0686 +45710TIP3 H248738 2.970 4.723 2.972 0.0996 0.2967 -0.0605 +45711TIP3 OH248739 1.101 11.334 0.751 0.0594 0.2142 -0.3071 +45711TIP3 H148740 1.124 11.424 0.773 0.9198 -0.5431 2.3504 +45711TIP3 H248741 1.148 11.281 0.816 -1.5827 -2.0652 -0.8536 +45712TIP3 OH248742 5.527 3.771 21.131 0.0772 0.5835 -0.7457 +45712TIP3 H148743 5.588 3.703 21.104 1.0139 1.1601 -0.1414 +45712TIP3 H248744 5.528 3.834 21.059 0.5800 0.8337 -0.5243 +45713TIP3 OH248745 9.766 6.835 0.182 0.2959 -0.6507 0.2897 +45713TIP3 H148746 9.829 6.776 0.143 0.3256 -0.6936 0.4001 +45713TIP3 H248747 9.808 6.865 0.263 0.1147 -0.7962 0.4394 +45714TIP3 OH248748 11.590 5.236 3.048 0.0959 -0.3610 -0.1664 +45714TIP3 H148749 11.512 5.292 3.055 -0.0375 -0.5938 0.2399 +45714TIP3 H248750 11.578 5.188 2.966 0.8321 1.1291 -1.1990 +45715TIP3 OH248751 1.031 7.385 2.067 0.7528 0.0321 -0.0518 +45715TIP3 H148752 1.047 7.336 2.148 1.6601 0.5993 0.1306 +45715TIP3 H248753 1.007 7.473 2.097 -1.7604 -0.4637 -0.3433 +45716TIP3 OH248754 5.131 2.748 0.200 -0.1661 0.1253 -0.6021 +45716TIP3 H148755 5.093 2.724 0.115 -0.4845 2.8693 -1.3348 +45716TIP3 H248756 5.075 2.817 0.232 0.3076 -0.4603 1.6287 +45717TIP3 OH248757 9.107 4.568 20.977 -0.1392 -0.2269 -0.5534 +45717TIP3 H148758 9.028 4.621 20.962 0.6868 1.0975 -0.4017 +45717TIP3 H248759 9.177 4.618 20.936 0.9661 -0.2436 1.2091 +45718TIP3 OH248760 1.153 5.180 19.558 0.1867 -0.2532 0.3839 +45718TIP3 H148761 1.132 5.264 19.518 0.9581 -0.9053 -1.5531 +45718TIP3 H248762 1.101 5.116 19.509 0.1712 -0.9782 1.3198 +45719TIP3 OH248763 2.709 8.239 1.746 0.3519 -1.1762 0.2357 +45719TIP3 H148764 2.674 8.314 1.793 2.2940 -0.4758 0.6869 +45719TIP3 H248765 2.695 8.164 1.803 0.8797 -0.6671 1.0455 +45720TIP3 OH248766 11.030 2.847 21.561 0.8373 -0.4680 0.1893 +45720TIP3 H148767 10.998 2.932 21.530 0.1440 -0.7942 0.0039 +45720TIP3 H248768 10.953 2.803 21.596 1.1041 -1.1974 -0.1082 +45721TIP3 OH248769 6.325 4.790 22.399 0.0433 -0.1607 -0.0773 +45721TIP3 H148770 6.307 4.867 22.346 -0.5475 0.6950 1.3027 +45721TIP3 H248771 6.415 4.802 22.429 0.0623 -0.1819 -0.1259 +45722TIP3 OH248772 3.380 4.371 1.634 0.2208 0.1227 -0.7217 +45722TIP3 H148773 3.474 4.358 1.645 0.3046 1.5073 0.4812 +45722TIP3 H248774 3.371 4.463 1.610 -0.7402 -0.3731 -2.3966 +45723TIP3 OH248775 6.729 2.554 2.274 -0.0256 -0.7875 -0.5437 +45723TIP3 H148776 6.711 2.602 2.194 -1.4942 1.6766 1.1479 +45723TIP3 H248777 6.661 2.487 2.278 -1.4525 0.6074 -0.2601 +45724TIP3 OH248778 5.735 9.701 2.527 -0.1688 0.0549 -0.1157 +45724TIP3 H148779 5.743 9.736 2.616 -1.9361 2.1769 -0.6982 +45724TIP3 H248780 5.789 9.622 2.527 1.1926 0.8831 2.3561 +45725TIP3 OH248781 11.424 3.652 21.584 -0.3244 -0.8186 -0.0903 +45725TIP3 H148782 11.466 3.624 21.503 1.0666 -1.0880 0.7046 +45725TIP3 H248783 11.472 3.730 21.611 -1.5661 -0.0023 -0.1432 +45726TIP3 OH248784 2.618 5.025 20.160 0.2316 -0.4266 -0.1112 +45726TIP3 H148785 2.680 5.098 20.165 -0.2745 0.0853 -1.1131 +45726TIP3 H248786 2.673 4.948 20.144 0.6289 -0.0020 -0.8342 +45727TIP3 OH248787 5.889 11.077 22.945 -0.3897 0.0501 -0.3313 +45727TIP3 H148788 5.934 11.151 22.904 0.1558 0.9684 1.7940 +45727TIP3 H248789 5.957 11.031 22.994 -0.5478 -2.4070 -2.1929 +45728TIP3 OH248790 4.670 8.582 21.405 -0.9426 -0.4854 -0.1547 +45728TIP3 H148791 4.702 8.671 21.394 -1.7234 -0.3780 -1.8607 +45728TIP3 H248792 4.577 8.592 21.423 -0.9586 -0.9535 0.0440 +45729TIP3 OH248793 3.583 10.922 2.050 -0.2445 0.3863 0.1421 +45729TIP3 H148794 3.661 10.869 2.031 -1.3893 -2.2159 2.0651 +45729TIP3 H248795 3.511 10.873 2.012 -1.3340 0.7323 1.6820 +45730TIP3 OH248796 10.186 6.272 1.885 -0.3163 -0.4884 0.0205 +45730TIP3 H148797 10.112 6.236 1.836 0.2136 -2.3048 0.4981 +45730TIP3 H248798 10.148 6.340 1.940 -1.5285 -0.9846 -0.1854 +45731TIP3 OH248799 10.493 5.570 1.355 -0.1381 0.1945 0.0811 +45731TIP3 H148800 10.587 5.563 1.368 -0.4310 0.3944 2.8089 +45731TIP3 H248801 10.478 5.532 1.269 2.2910 -0.8272 0.0350 +45732TIP3 OH248802 2.199 10.708 22.571 -0.4503 -0.0895 0.6482 +45732TIP3 H148803 2.266 10.775 22.561 -1.5966 1.0597 0.3216 +45732TIP3 H248804 2.161 10.700 22.483 -0.8602 -0.5817 0.8657 +45733TIP3 OH248805 0.365 8.305 3.378 -0.0205 -0.2178 -0.4957 +45733TIP3 H148806 0.360 8.214 3.408 -2.0212 0.5635 1.8315 +45733TIP3 H248807 0.290 8.348 3.419 3.3506 3.5774 2.4925 +45734TIP3 OH248808 5.175 1.022 20.860 -0.2618 0.1667 -0.5360 +45734TIP3 H148809 5.154 0.929 20.857 -0.3216 0.2039 -2.1608 +45734TIP3 H248810 5.140 1.052 20.944 1.4255 -1.6216 0.8910 +45735TIP3 OH248811 9.468 8.565 22.415 -0.1142 0.2369 0.5199 +45735TIP3 H148812 9.519 8.556 22.335 0.9415 1.5833 1.0176 +45735TIP3 H248813 9.377 8.553 22.386 0.2855 0.1253 -0.7719 +45736TIP3 OH248814 4.107 10.927 20.628 0.2728 -0.2715 0.3924 +45736TIP3 H148815 4.069 10.999 20.679 1.8295 0.8003 0.1127 +45736TIP3 H248816 4.043 10.909 20.560 -2.0530 -1.9702 2.7883 +45737TIP3 OH248817 2.718 7.303 1.950 0.5129 -0.0112 -0.4725 +45737TIP3 H148818 2.803 7.329 1.984 0.9273 -1.0653 -0.6709 +45737TIP3 H248819 2.658 7.370 1.983 1.2684 0.2520 0.4200 +45738TIP3 OH248820 3.022 1.276 3.358 0.5197 -0.3795 -0.1242 +45738TIP3 H148821 2.966 1.231 3.421 1.7746 -2.4512 -0.4307 +45738TIP3 H248822 3.098 1.305 3.408 0.3518 0.2291 -0.2065 +45739TIP3 OH248823 7.649 9.102 23.414 -0.5113 -0.2730 -0.2421 +45739TIP3 H148824 7.608 9.167 23.471 -0.5206 1.3305 -2.0060 +45739TIP3 H248825 7.581 9.079 23.351 0.8527 1.6782 -2.5984 +45740TIP3 OH248826 9.908 4.915 3.332 0.3788 0.2562 0.2283 +45740TIP3 H148827 9.824 4.908 3.378 0.1664 1.0835 -0.0176 +45740TIP3 H248828 9.945 4.827 3.337 -1.1258 -0.4875 -0.8056 +45741TIP3 OH248829 6.538 8.547 1.182 0.2979 -0.1566 0.6737 +45741TIP3 H148830 6.609 8.497 1.142 0.0419 0.1468 -0.1795 +45741TIP3 H248831 6.492 8.483 1.236 -0.0338 -0.8779 -0.4149 +45742TIP3 OH248832 6.484 3.612 20.473 0.0956 -0.1876 0.3975 +45742TIP3 H148833 6.473 3.524 20.510 -1.3582 -0.3424 -0.3388 +45742TIP3 H248834 6.479 3.599 20.379 1.0102 0.5670 0.2200 +45743TIP3 OH248835 5.558 4.374 22.178 0.3996 -0.0763 0.9787 +45743TIP3 H148836 5.464 4.358 22.184 0.3024 0.6953 1.5712 +45743TIP3 H248837 5.572 4.455 22.227 0.7923 2.0353 -2.2677 +45744TIP3 OH248838 2.859 1.156 3.140 0.5308 0.2880 -0.0249 +45744TIP3 H148839 2.907 1.188 3.217 1.1167 0.8733 -0.6311 +45744TIP3 H248840 2.802 1.229 3.115 1.0223 0.4445 -0.7084 +45745TIP3 OH248841 6.569 8.854 21.034 -0.2629 0.8493 -0.1812 +45745TIP3 H148842 6.622 8.802 20.974 -0.3865 -1.2806 1.4508 +45745TIP3 H248843 6.612 8.845 21.119 -1.9978 0.8445 0.7516 +45746TIP3 OH248844 3.026 6.929 22.551 0.5798 0.4065 0.0487 +45746TIP3 H148845 3.057 6.988 22.482 0.0845 1.2670 0.5517 +45746TIP3 H248846 3.071 6.959 22.630 0.1082 0.2915 0.3664 +45747TIP3 OH248847 1.656 5.514 3.393 0.5813 0.3040 -0.3739 +45747TIP3 H148848 1.746 5.518 3.360 -0.1117 1.5698 -2.2603 +45747TIP3 H248849 1.637 5.603 3.421 -0.5267 0.3719 -1.2932 +45748TIP3 OH248850 5.204 4.998 22.383 -0.0778 -0.1472 0.5721 +45748TIP3 H148851 5.269 4.995 22.312 -0.2441 -1.4506 0.4549 +45748TIP3 H248852 5.253 4.969 22.461 -0.0873 0.5688 0.8553 +45749TIP3 OH248853 9.954 8.824 20.062 0.2502 0.4638 0.4981 +45749TIP3 H148854 10.006 8.818 19.982 1.3823 2.9225 0.9632 +45749TIP3 H248855 9.913 8.911 20.057 -2.5414 -0.7191 0.9598 +45750TIP3 OH248856 6.839 6.043 23.257 -0.2522 0.2516 0.2029 +45750TIP3 H148857 6.820 5.959 23.215 -0.2050 -0.0190 0.7060 +45750TIP3 H248858 6.758 6.066 23.302 -0.2262 0.4102 0.1670 +45751TIP3 OH248859 7.006 4.041 3.839 0.1603 0.2945 0.8431 +45751TIP3 H148860 7.012 4.118 3.782 -1.1027 -0.2861 -0.1074 +45751TIP3 H248861 6.932 3.992 3.806 -0.2052 -0.4136 2.6094 +45752TIP3 OH248862 4.367 8.828 21.931 0.7554 0.3351 -0.0904 +45752TIP3 H148863 4.414 8.826 22.015 0.9880 -0.0167 -0.2247 +45752TIP3 H248864 4.337 8.918 21.922 -1.8880 -0.2324 1.8077 +45753TIP3 OH248865 10.118 9.217 4.149 0.2634 0.0438 0.5598 +45753TIP3 H148866 10.210 9.245 4.152 -0.1306 1.4611 -0.0093 +45753TIP3 H248867 10.068 9.298 4.140 -0.9259 -0.8191 -1.3936 +45754TIP3 OH248868 10.561 0.657 0.775 0.1632 -0.3205 -0.2364 +45754TIP3 H148869 10.514 0.727 0.819 0.5390 0.7767 -1.5063 +45754TIP3 H248870 10.550 0.581 0.832 -1.2003 0.4761 0.6183 +45755TIP3 OH248871 3.858 5.685 23.313 -0.3034 0.5834 0.5164 +45755TIP3 H148872 3.782 5.692 23.371 0.9297 -0.2690 2.3126 +45755TIP3 H248873 3.850 5.760 23.255 -1.9366 1.1267 1.3735 +45756TIP3 OH248874 8.397 10.264 1.445 0.0609 0.1365 0.0471 +45756TIP3 H148875 8.485 10.276 1.408 -0.3500 -0.7417 -1.2972 +45756TIP3 H248876 8.406 10.290 1.537 1.8694 -0.4762 0.0922 +45757TIP3 OH248877 3.100 5.125 20.834 -0.6012 -0.6405 0.4111 +45757TIP3 H148878 3.049 5.153 20.910 -0.1921 0.4354 0.3032 +45757TIP3 H248879 3.103 5.202 20.777 0.8887 -0.7600 0.2782 +45758TIP3 OH248880 1.624 4.872 3.070 -0.0402 -0.2152 -0.1780 +45758TIP3 H148881 1.580 4.945 3.114 -1.2341 -0.5183 -0.8237 +45758TIP3 H248882 1.709 4.908 3.044 0.9842 -0.1901 2.8252 +45759TIP3 OH248883 4.873 8.773 2.041 0.5463 0.2066 -0.0747 +45759TIP3 H148884 4.942 8.709 2.023 0.1425 0.3088 -2.1950 +45759TIP3 H248885 4.912 8.858 2.020 -0.3284 0.2233 -1.8019 +45760TIP3 OH248886 3.148 8.512 19.094 0.1659 -0.1409 0.7787 +45760TIP3 H148887 3.128 8.602 19.118 -0.0070 0.2082 -0.5962 +45760TIP3 H248888 3.228 8.519 19.040 -1.0695 -0.5175 -1.2090 +45761TIP3 OH248889 5.597 6.203 22.818 0.5641 0.3203 0.7038 +45761TIP3 H148890 5.651 6.207 22.897 -0.4619 0.0174 1.4363 +45761TIP3 H248891 5.575 6.110 22.809 -0.7689 0.5840 1.0729 +45762TIP3 OH248892 8.269 11.733 22.924 0.1911 -0.1857 0.2679 +45762TIP3 H148893 8.343 11.674 22.910 2.7165 2.5386 1.1202 +45762TIP3 H248894 8.195 11.690 22.880 2.2153 -3.0801 -0.5957 +45763TIP3 OH248895 9.734 9.328 2.131 0.2033 -0.2325 -0.0194 +45763TIP3 H148896 9.731 9.243 2.086 1.2612 -1.1085 1.4930 +45763TIP3 H248897 9.813 9.324 2.185 -0.0832 1.4762 0.5908 +45764TIP3 OH248898 3.716 11.645 21.879 -0.2724 -0.2628 0.6292 +45764TIP3 H148899 3.688 11.668 21.968 0.7720 2.1844 0.4098 +45764TIP3 H248900 3.778 11.714 21.855 2.9952 -3.2602 -0.3448 +45765TIP3 OH248901 6.325 7.267 4.091 -0.1829 0.1995 0.1739 +45765TIP3 H148902 6.398 7.268 4.029 0.5521 -1.2313 0.9605 +45765TIP3 H248903 6.353 7.206 4.159 -1.7868 0.2516 0.9120 +45766TIP3 OH248904 4.445 10.752 1.342 0.0227 -0.3430 -0.2890 +45766TIP3 H148905 4.361 10.707 1.333 1.6220 -3.1144 -3.1993 +45766TIP3 H248906 4.436 10.830 1.287 -1.5343 1.1455 1.8791 +45767TIP3 OH248907 6.382 9.211 23.110 -0.1790 0.1648 0.1222 +45767TIP3 H148908 6.408 9.175 23.195 0.3772 0.5298 0.1114 +45767TIP3 H248909 6.420 9.151 23.046 -1.0648 -0.4240 0.1271 +45768TIP3 OH248910 3.054 6.336 21.952 -0.5218 0.0823 -0.3918 +45768TIP3 H148911 3.129 6.340 21.893 -0.9785 3.1348 -0.9394 +45768TIP3 H248912 3.091 6.352 22.039 -0.2764 -0.7981 -0.3295 +45769TIP3 OH248913 6.326 7.387 20.582 0.0975 -0.2185 -0.1669 +45769TIP3 H148914 6.386 7.391 20.507 0.5516 -0.7789 0.1617 +45769TIP3 H248915 6.366 7.444 20.647 -0.1005 -0.0317 -0.2074 +45770TIP3 OH248916 1.603 4.868 21.750 -0.2915 -0.7854 -0.4978 +45770TIP3 H148917 1.659 4.792 21.733 1.4842 -0.3311 2.5565 +45770TIP3 H248918 1.560 4.886 21.666 3.0491 -2.0411 -2.6712 +45771TIP3 OH248919 10.616 9.976 1.022 0.2500 -0.2237 0.4443 +45771TIP3 H148920 10.540 9.998 0.969 0.3679 1.3180 0.8572 +45771TIP3 H248921 10.672 9.925 0.964 -1.1531 -1.5336 0.1934 +45772TIP3 OH248922 9.900 3.897 0.613 0.4268 -0.2155 0.1415 +45772TIP3 H148923 9.848 3.933 0.541 1.0333 0.9990 0.2917 +45772TIP3 H248924 9.836 3.850 0.666 -0.4858 0.9496 0.1304 +45773TIP3 OH248925 3.800 4.475 21.421 -0.6664 -0.3864 -0.5591 +45773TIP3 H148926 3.735 4.440 21.482 0.9405 -0.4701 1.1852 +45773TIP3 H248927 3.860 4.526 21.475 -0.1991 1.1145 -2.3563 +45774TIP3 OH248928 2.764 1.475 0.474 -0.0425 0.3097 -0.5882 +45774TIP3 H148929 2.727 1.473 0.386 1.4379 2.2142 -1.3388 +45774TIP3 H248930 2.777 1.568 0.492 -0.8954 0.0041 1.9418 +45775TIP3 OH248931 0.476 6.771 4.037 -0.3508 -0.1342 -1.1127 +45775TIP3 H148932 0.511 6.790 4.124 -0.5883 -2.7449 -0.3629 +45775TIP3 H248933 0.386 6.804 4.040 -0.8378 -1.4556 0.1956 +45776TIP3 OH248934 3.395 7.063 20.433 -0.1708 1.0620 -0.1645 +45776TIP3 H148935 3.418 6.974 20.461 0.2154 0.8449 -1.1131 +45776TIP3 H248936 3.333 7.094 20.499 -0.3570 0.0657 0.1423 +45777TIP3 OH248937 5.682 4.689 22.654 0.1304 0.0539 0.5932 +45777TIP3 H148938 5.748 4.757 22.669 -0.1460 0.6592 -0.8115 +45777TIP3 H248939 5.602 4.737 22.632 -0.4016 -0.7060 0.8179 +45778TIP3 OH248940 4.243 8.208 3.444 -0.0802 -0.0455 -0.1722 +45778TIP3 H148941 4.299 8.276 3.406 -1.4741 1.3367 0.1447 +45778TIP3 H248942 4.245 8.225 3.538 -1.7027 0.6104 -0.2271 +45779TIP3 OH248943 8.863 11.018 20.508 -0.2645 0.3757 0.0410 +45779TIP3 H148944 8.812 10.940 20.528 -0.0136 -0.1129 -1.0819 +45779TIP3 H248945 8.801 11.090 20.515 -0.7266 -0.0319 0.2215 +45780TIP3 OH248946 3.519 8.377 23.028 -0.0401 0.1096 -0.0745 +45780TIP3 H148947 3.510 8.418 22.942 0.4444 0.3326 -0.0232 +45780TIP3 H248948 3.578 8.303 23.014 0.2986 0.3396 0.1235 +45781TIP3 OH248949 10.381 7.674 20.368 -0.0009 -0.2797 0.0355 +45781TIP3 H148950 10.322 7.747 20.385 0.0331 0.3035 -2.0675 +45781TIP3 H248951 10.415 7.690 20.280 1.2560 -1.9950 0.1478 +45782TIP3 OH248952 8.515 10.025 21.811 -0.0243 0.0641 -0.1894 +45782TIP3 H148953 8.584 9.963 21.788 0.0182 -0.8561 2.0713 +45782TIP3 H248954 8.436 9.971 21.815 -0.2374 0.4124 0.4830 +45783TIP3 OH248955 5.138 0.856 20.048 -0.5410 0.4666 0.0321 +45783TIP3 H148956 5.218 0.903 20.024 -1.1294 1.3506 -0.2696 +45783TIP3 H248957 5.073 0.886 19.984 -1.3038 0.3485 0.7413 +45784TIP3 OH248958 7.722 9.674 22.217 0.3996 0.0296 -0.2035 +45784TIP3 H148959 7.628 9.669 22.236 0.3237 0.6419 -0.4166 +45784TIP3 H248960 7.764 9.670 22.304 0.2369 -1.3055 -0.1574 +45785TIP3 OH248961 5.155 3.480 23.546 0.0083 0.7716 0.3792 +45785TIP3 H148962 5.084 3.481 23.481 1.9078 0.1137 -1.8430 +45785TIP3 H248963 5.156 3.569 23.581 -0.4930 1.4412 -1.2029 +45786TIP3 OH248964 4.232 9.217 21.055 0.2353 -0.1645 -0.1353 +45786TIP3 H148965 4.193 9.302 21.032 0.5356 -0.1574 -0.6458 +45786TIP3 H248966 4.231 9.215 21.151 -0.0800 0.2727 -0.1273 +45787TIP3 OH248967 1.251 8.321 0.951 -0.7668 0.2152 0.2304 +45787TIP3 H148968 1.221 8.363 1.031 -0.0838 0.1393 0.5330 +45787TIP3 H248969 1.246 8.389 0.884 -0.0986 0.6537 0.6187 +45788TIP3 OH248970 3.977 2.308 22.166 0.3098 0.1916 -0.1481 +45788TIP3 H148971 4.012 2.326 22.079 -1.5960 1.0600 -0.8005 +45788TIP3 H248972 3.926 2.228 22.156 0.4728 0.0313 0.2853 +45789TIP3 OH248973 7.431 7.187 21.711 -0.3358 -0.2057 -0.3804 +45789TIP3 H148974 7.504 7.243 21.739 -0.4626 -0.2120 -0.0374 +45789TIP3 H248975 7.450 7.168 21.619 -0.3558 0.5090 -0.5422 +45790TIP3 OH248976 8.998 0.406 2.015 0.3545 -0.8943 -0.1672 +45790TIP3 H148977 8.909 0.376 1.998 0.2409 0.2716 -2.0071 +45790TIP3 H248978 9.053 0.348 1.963 0.4879 -0.4629 -0.5141 +45791TIP3 OH248979 2.343 6.647 4.168 0.2853 0.5812 -0.1681 +45791TIP3 H148980 2.412 6.711 4.187 -0.5358 1.1264 1.2109 +45791TIP3 H248981 2.293 6.685 4.096 0.8183 0.6636 -0.4969 +45792TIP3 OH248982 5.690 5.240 21.897 0.4180 0.4219 0.1457 +45792TIP3 H148983 5.655 5.220 21.810 0.2720 1.9014 -0.1561 +45792TIP3 H248984 5.784 5.251 21.883 0.5636 -0.4147 0.3889 +45793TIP3 OH248985 4.019 6.540 0.233 -0.6659 -0.1194 -0.3395 +45793TIP3 H148986 4.077 6.477 0.276 0.5287 0.7991 -0.5413 +45793TIP3 H248987 3.992 6.600 0.303 0.4450 0.7607 -0.6305 +45794TIP3 OH248988 2.229 2.208 3.429 -0.0221 0.5762 0.0920 +45794TIP3 H148989 2.176 2.142 3.474 0.9681 0.4477 1.0972 +45794TIP3 H248990 2.285 2.245 3.497 0.0958 1.8077 -0.6473 +45795TIP3 OH248991 3.735 10.658 3.873 -0.9526 -0.6485 -0.0777 +45795TIP3 H148992 3.665 10.648 3.937 -1.4117 1.6816 -0.1137 +45795TIP3 H248993 3.693 10.698 3.797 0.1878 -0.2239 -0.5151 +45796TIP3 OH248994 5.627 3.028 1.446 0.4562 -0.0398 0.4652 +45796TIP3 H148995 5.621 2.946 1.495 1.1978 0.0412 0.7052 +45796TIP3 H248996 5.600 3.005 1.357 -1.6791 -0.0254 1.0497 +45797TIP3 OH248997 0.642 10.011 22.521 0.4423 0.3682 -0.6430 +45797TIP3 H148998 0.645 9.915 22.520 -0.4027 0.3094 0.4316 +45797TIP3 H248999 0.733 10.038 22.534 0.7546 -0.2660 -1.4482 +45798TIP3 OH249000 0.564 8.576 21.838 0.1436 -0.1354 -0.3860 +45798TIP3 H149001 0.637 8.638 21.840 -0.4597 0.6243 1.6642 +45798TIP3 H249002 0.509 8.607 21.766 0.9927 0.3328 -0.8496 +45799TIP3 OH249003 1.558 1.404 22.015 -0.0120 -0.3771 0.6553 +45799TIP3 H149004 1.482 1.411 22.072 1.5339 -0.2466 2.7996 +45799TIP3 H249005 1.561 1.488 21.969 -0.4788 0.0814 1.4427 +45800TIP3 OH249006 7.610 5.243 0.878 0.0482 -0.5514 -0.0342 +45800TIP3 H149007 7.516 5.260 0.878 -0.0228 -0.9142 -0.7790 +45800TIP3 H249008 7.617 5.149 0.891 0.3345 -0.4264 0.7335 +45801TIP3 OH249009 6.776 5.087 1.625 0.0104 0.3891 -0.0025 +45801TIP3 H149010 6.767 5.013 1.685 0.7287 0.3010 0.0013 +45801TIP3 H249011 6.840 5.144 1.667 -0.1935 0.7904 -0.2319 +45802TIP3 OH249012 0.190 8.839 22.529 -0.1923 0.3997 -0.0361 +45802TIP3 H149013 0.280 8.823 22.499 0.2179 -0.1207 1.3855 +45802TIP3 H249014 0.135 8.808 22.457 0.7542 -0.4945 -0.4047 +45803TIP3 OH249015 5.563 6.667 3.029 0.0729 0.0282 0.4271 +45803TIP3 H149016 5.657 6.658 3.042 0.3720 -1.2019 -2.1116 +45803TIP3 H249017 5.525 6.597 3.083 0.7498 -0.6051 0.0993 +45804TIP3 OH249018 8.771 7.661 21.845 -0.2344 -0.0414 0.5296 +45804TIP3 H149019 8.745 7.613 21.924 -0.9641 -0.2774 0.1553 +45804TIP3 H249020 8.691 7.666 21.793 0.0457 0.8408 0.1751 +45805TIP3 OH249021 9.598 8.354 1.605 0.9094 -0.3229 0.6025 +45805TIP3 H149022 9.533 8.423 1.603 0.9672 -0.2782 0.2892 +45805TIP3 H249023 9.586 8.307 1.523 1.4748 -0.1281 0.4036 +45806TIP3 OH249024 3.085 9.470 1.949 -0.2269 0.5473 0.4207 +45806TIP3 H149025 3.072 9.530 1.876 0.7978 -0.6534 -0.8151 +45806TIP3 H249026 3.045 9.388 1.919 -0.1304 0.1440 1.3678 +45807TIP3 OH249027 10.211 7.964 0.590 0.1763 0.0803 -0.1030 +45807TIP3 H149028 10.151 8.036 0.611 0.8618 0.7191 -0.2900 +45807TIP3 H249029 10.185 7.936 0.502 -0.3633 -0.1901 0.1348 +45808TIP3 OH249030 10.448 11.100 20.457 0.4594 0.6212 0.9294 +45808TIP3 H149031 10.506 11.055 20.395 0.5788 0.9345 0.8077 +45808TIP3 H249032 10.507 11.127 20.528 -0.0258 -1.6220 2.2594 +45809TIP3 OH249033 4.222 6.912 21.626 0.3932 -0.6427 -0.2282 +45809TIP3 H149034 4.221 6.878 21.716 -0.5822 -2.2831 -0.8217 +45809TIP3 H249035 4.273 6.848 21.576 -0.8509 -0.8932 -1.2311 +45810TIP3 OH249036 2.663 4.541 19.790 0.6219 -0.0113 0.1151 +45810TIP3 H149037 2.594 4.479 19.810 2.2682 -1.6482 1.0452 +45810TIP3 H249038 2.618 4.619 19.757 -1.5836 -1.1902 0.2257 +45811TIP3 OH249039 0.372 6.396 3.331 -0.0904 -0.0370 0.1627 +45811TIP3 H149040 0.340 6.428 3.415 0.7208 1.2614 -0.0052 +45811TIP3 H249041 0.299 6.343 3.297 -0.4086 -0.6338 1.6868 +45812TIP3 OH249042 2.532 7.859 21.640 -0.1418 0.4173 -0.3932 +45812TIP3 H149043 2.529 7.877 21.546 1.5120 0.2154 -0.5281 +45812TIP3 H249044 2.613 7.809 21.652 1.2712 2.9179 1.5136 +45813TIP3 OH249045 7.233 10.271 20.622 0.4587 -0.1597 -0.6275 +45813TIP3 H149046 7.309 10.316 20.659 -0.4191 -0.6362 1.9502 +45813TIP3 H249047 7.158 10.306 20.670 -1.1374 0.8105 -3.5699 +45814TIP3 OH249048 0.569 2.003 1.221 0.3114 0.6754 0.8121 +45814TIP3 H149049 0.582 1.909 1.215 -0.9480 0.4450 1.4262 +45814TIP3 H249050 0.573 2.023 1.314 1.9298 1.4676 0.6153 +45815TIP3 OH249051 6.438 8.832 21.365 0.4627 -0.1734 0.1194 +45815TIP3 H149052 6.473 8.802 21.449 -0.1285 -1.0362 0.0681 +45815TIP3 H249053 6.400 8.754 21.325 1.6600 0.0033 -1.4330 +45816TIP3 OH249054 8.350 10.395 1.685 0.4216 0.1590 -0.2803 +45816TIP3 H149055 8.337 10.464 1.620 0.4239 0.8109 0.4019 +45816TIP3 H249056 8.377 10.441 1.765 1.3327 -0.6991 -0.0624 +45817TIP3 OH249057 4.636 8.455 21.852 -0.5002 -0.1705 0.1111 +45817TIP3 H149058 4.631 8.453 21.948 -2.0075 -2.1615 0.0617 +45817TIP3 H249059 4.573 8.389 21.824 0.4840 -0.1909 -2.2527 +45818TIP3 OH249060 6.198 8.346 4.289 -0.1727 -0.5008 -0.5660 +45818TIP3 H149061 6.232 8.317 4.205 -0.0034 -1.1138 -0.2929 +45818TIP3 H249062 6.131 8.282 4.312 -0.8002 0.1288 -0.6205 +45819TIP3 OH249063 7.032 3.185 21.081 0.1871 -0.0989 -0.1417 +45819TIP3 H149064 7.057 3.127 21.009 0.0377 0.4164 -0.6196 +45819TIP3 H249065 6.969 3.135 21.133 -0.1049 -0.2837 -0.6709 +45820TIP3 OH249066 5.982 1.823 18.928 0.1259 -0.0594 0.5870 +45820TIP3 H149067 6.029 1.742 18.910 -0.6252 -0.1860 -0.9878 +45820TIP3 H249068 6.049 1.882 18.964 0.8650 -1.0895 0.9241 +45821TIP3 OH249069 10.862 6.172 2.494 -0.2215 0.2258 0.0015 +45821TIP3 H149070 10.793 6.196 2.432 -2.0776 1.5183 2.3801 +45821TIP3 H249071 10.848 6.079 2.511 -0.6105 0.2006 -0.4342 +45822TIP3 OH249072 10.989 6.255 3.183 0.2120 -0.0399 -0.1721 +45822TIP3 H149073 10.971 6.175 3.133 0.9402 1.4409 -2.9769 +45822TIP3 H249074 10.947 6.239 3.268 -0.4616 -3.0002 -0.9285 +45823TIP3 OH249075 2.690 3.873 0.232 0.2569 0.4136 0.6311 +45823TIP3 H149076 2.761 3.938 0.232 -0.0000 0.7955 -2.0634 +45823TIP3 H249077 2.735 3.789 0.233 0.8403 0.6502 -1.4394 +45824TIP3 OH249078 8.826 2.909 2.604 -0.1450 0.2628 -0.2518 +45824TIP3 H149079 8.850 2.995 2.569 -1.4957 0.4033 -0.8917 +45824TIP3 H249080 8.856 2.911 2.695 -1.2536 1.9250 0.1331 +45825TIP3 OH249081 2.518 9.502 23.235 0.2606 -0.0438 0.4614 +45825TIP3 H149082 2.514 9.443 23.160 2.3773 0.7607 -0.3572 +45825TIP3 H249083 2.571 9.456 23.300 -0.5186 -0.2146 0.9932 +45826TIP3 OH249084 0.551 0.243 20.266 -0.3694 0.3177 0.1101 +45826TIP3 H149085 0.494 0.272 20.195 -0.6250 -0.0731 0.1501 +45826TIP3 H249086 0.512 0.160 20.295 -0.2885 0.4919 0.7283 +45827TIP3 OH249087 9.685 9.257 1.248 0.5438 -0.0115 -0.0872 +45827TIP3 H149088 9.757 9.199 1.224 -0.6916 -0.8006 -2.1824 +45827TIP3 H249089 9.723 9.345 1.245 1.0516 -0.2183 -3.1419 +45828TIP3 OH249090 2.734 1.505 19.045 0.2593 0.1172 0.0584 +45828TIP3 H149091 2.790 1.481 19.119 1.9303 -3.6530 -2.1414 +45828TIP3 H249092 2.652 1.457 19.060 0.6433 -0.7450 -0.5521 +45829TIP3 OH249093 7.257 3.687 22.472 -0.1284 0.0034 -0.2808 +45829TIP3 H149094 7.224 3.646 22.392 -2.3769 0.8512 0.1392 +45829TIP3 H249095 7.258 3.780 22.452 0.7240 0.1083 0.2128 +45830TIP3 OH249096 9.071 0.435 1.095 -0.7244 -0.3412 0.0913 +45830TIP3 H149097 9.046 0.524 1.120 0.8271 -0.2613 1.4809 +45830TIP3 H249098 9.010 0.379 1.143 -0.9091 -0.0621 0.1827 +45831TIP3 OH249099 7.603 3.942 22.645 0.1685 0.1611 0.2203 +45831TIP3 H149100 7.578 3.910 22.731 -0.2953 2.5875 1.0514 +45831TIP3 H249101 7.556 4.025 22.635 1.6783 0.8744 -1.5756 +45832TIP3 OH249102 7.758 11.650 23.260 -0.6106 -0.0319 0.0744 +45832TIP3 H149103 7.804 11.621 23.182 1.4377 1.9418 0.4121 +45832TIP3 H249104 7.794 11.596 23.331 0.3972 0.7098 0.1575 +45833TIP3 OH249105 4.502 0.770 0.720 -0.0071 -0.1941 -0.2398 +45833TIP3 H149106 4.421 0.816 0.742 -0.1853 -1.5907 2.4059 +45833TIP3 H249107 4.476 0.679 0.709 0.5000 -0.0410 -4.5019 +45834TIP3 OH249108 0.143 0.137 23.172 -0.4760 -0.1123 -0.0340 +45834TIP3 H149109 0.088 0.078 23.120 -1.2378 0.9294 -0.4767 +45834TIP3 H249110 0.080 0.199 23.211 0.2668 0.2497 0.6136 +45835TIP3 OH249111 8.984 9.474 1.545 -0.3333 -0.0089 0.1380 +45835TIP3 H149112 8.937 9.527 1.480 0.4662 -0.8036 -1.1240 +45835TIP3 H249113 8.922 9.464 1.617 -2.4047 -1.5728 -1.7181 +45836TIP3 OH249114 6.614 6.953 23.453 0.4393 -0.6835 -0.0536 +45836TIP3 H149115 6.522 6.968 23.474 0.2237 0.1731 -1.4974 +45836TIP3 H249116 6.619 6.962 23.358 2.1955 0.3656 0.0968 +45837TIP3 OH249117 7.513 10.997 22.601 -0.2799 -0.1206 -0.7661 +45837TIP3 H149118 7.502 10.928 22.536 1.7878 -1.2540 0.0138 +45837TIP3 H249119 7.437 10.987 22.659 -0.8127 -0.7213 -1.5434 +45838TIP3 OH249120 2.624 7.979 19.529 0.1523 -0.1405 0.0790 +45838TIP3 H149121 2.588 8.021 19.451 1.0786 -2.6656 -1.8243 +45838TIP3 H249122 2.625 7.886 19.508 2.9651 -0.6687 2.0470 +45839TIP3 OH249123 0.746 5.770 0.931 0.1886 0.1719 0.5304 +45839TIP3 H149124 0.841 5.779 0.928 0.2006 -0.0100 0.3283 +45839TIP3 H249125 0.716 5.844 0.983 0.3933 0.5639 0.0897 +45840TIP3 OH249126 6.978 9.227 2.632 -0.6440 -0.5704 0.2599 +45840TIP3 H149127 7.021 9.311 2.618 -0.1450 -0.6718 1.0961 +45840TIP3 H249128 6.895 9.235 2.586 -0.7716 0.5247 0.6450 +45841TIP3 OH249129 10.736 11.715 0.962 0.7555 -0.0989 0.1436 +45841TIP3 H149130 10.745 11.623 0.937 1.6374 0.1819 -0.6449 +45841TIP3 H249131 10.644 11.725 0.984 0.8750 -1.4437 1.3925 +45842TIP3 OH249132 6.631 10.527 23.245 -0.3489 -0.3410 -0.2185 +45842TIP3 H149133 6.666 10.478 23.319 -0.9096 -1.5431 -0.7249 +45842TIP3 H249134 6.678 10.492 23.169 -1.8939 -1.2763 -0.7857 +45843TIP3 OH249135 0.396 6.432 19.612 0.2571 0.8766 -0.3780 +45843TIP3 H149136 0.483 6.416 19.575 0.3559 1.0600 -0.2273 +45843TIP3 H249137 0.403 6.519 19.652 -0.8591 2.2510 -2.9324 +45844TIP3 OH249138 7.756 4.283 0.716 -0.7887 -0.0674 -0.1075 +45844TIP3 H149139 7.825 4.247 0.661 -0.7544 -1.0129 0.5386 +45844TIP3 H249140 7.738 4.369 0.678 -0.7427 -0.6756 -1.5758 +45845TIP3 OH249141 10.769 4.563 2.516 -0.1235 0.0298 0.1657 +45845TIP3 H149142 10.709 4.532 2.583 -0.5621 0.2313 -0.1276 +45845TIP3 H249143 10.856 4.538 2.548 -0.3978 -0.7259 0.3391 +45846TIP3 OH249144 10.761 5.446 23.178 -0.3824 -0.0875 -0.2250 +45846TIP3 H149145 10.784 5.469 23.088 1.4642 -2.6566 -0.4859 +45846TIP3 H249146 10.842 5.413 23.216 -1.0557 1.1568 2.5245 +45847TIP3 OH249147 7.060 7.929 0.670 0.3232 0.3166 -0.1753 +45847TIP3 H149148 6.968 7.907 0.685 0.0222 1.5934 0.0243 +45847TIP3 H249149 7.065 7.951 0.577 -0.1449 2.6181 0.2898 +45848TIP3 OH249150 11.469 1.780 23.017 -0.7310 0.2367 0.0220 +45848TIP3 H149151 11.449 1.690 22.990 0.9684 -0.2323 0.1911 +45848TIP3 H249152 11.385 1.816 23.044 -1.2828 -1.6874 1.0867 +45849TIP3 OH249153 10.266 4.441 22.504 0.6075 0.3348 -0.0798 +45849TIP3 H149154 10.265 4.484 22.589 0.3099 1.3825 -0.5939 +45849TIP3 H249155 10.185 4.390 22.501 0.1318 1.0802 -0.1186 +45850TIP3 OH249156 0.712 6.880 2.461 0.3062 -0.0893 0.4146 +45850TIP3 H149157 0.651 6.861 2.532 -1.7375 1.6337 -0.7387 +45850TIP3 H249158 0.706 6.805 2.402 0.2157 -0.4598 0.8942 +45851TIP3 OH249159 6.905 4.311 3.717 0.4281 -0.3649 0.2828 +45851TIP3 H149160 6.839 4.380 3.715 1.0686 0.2960 1.1624 +45851TIP3 H249161 6.980 4.348 3.670 0.2752 -1.0269 -0.5145 +45852TIP3 OH249162 11.221 4.677 0.715 0.0158 -0.5366 0.2588 +45852TIP3 H149163 11.206 4.745 0.781 1.3763 0.6170 -0.5322 +45852TIP3 H249164 11.262 4.725 0.642 -0.1806 -2.0067 -0.8469 +45853TIP3 OH249165 4.641 8.660 0.037 -0.2170 0.4141 -0.2969 +45853TIP3 H149166 4.733 8.654 0.064 -0.5968 1.6096 1.4707 +45853TIP3 H249167 4.608 8.570 0.044 0.5673 0.1433 0.0445 +45854TIP3 OH249168 1.955 0.404 20.000 0.4059 -0.4719 -0.0706 +45854TIP3 H149169 1.869 0.363 19.998 1.2832 -2.3818 -2.1079 +45854TIP3 H249170 1.944 0.485 19.950 -0.3071 -0.4139 0.1628 +45855TIP3 OH249171 7.733 7.288 20.269 0.4053 0.4471 -0.3880 +45855TIP3 H149172 7.731 7.240 20.352 1.4840 -0.7961 -1.0401 +45855TIP3 H249173 7.641 7.299 20.245 0.0495 -3.0923 -1.1634 +45856TIP3 OH249174 10.023 0.735 22.248 -0.3487 -0.2571 -0.1759 +45856TIP3 H149175 10.029 0.774 22.336 -2.2952 -2.3114 0.9690 +45856TIP3 H249176 10.106 0.757 22.207 -0.3102 2.8507 1.2591 +45857TIP3 OH249177 0.259 6.091 20.478 -0.1210 0.0708 0.0951 +45857TIP3 H149178 0.188 6.033 20.506 -0.8926 0.4739 -0.9350 +45857TIP3 H249179 0.259 6.162 20.542 -0.3611 -0.1523 0.3450 +45858TIP3 OH249180 2.391 10.186 3.282 -0.2940 0.1650 0.4145 +45858TIP3 H149181 2.395 10.093 3.306 -1.8467 -0.0884 -0.1739 +45858TIP3 H249182 2.422 10.188 3.192 2.0378 0.6012 1.1585 +45859TIP3 OH249183 6.996 7.973 1.254 -0.3198 0.2373 0.1190 +45859TIP3 H149184 7.030 7.959 1.166 0.5191 1.1893 0.2797 +45859TIP3 H249185 6.991 8.068 1.263 0.0531 0.1616 1.2631 +45860TIP3 OH249186 1.277 11.501 0.556 0.1933 -0.5624 -0.6048 +45860TIP3 H149187 1.228 11.532 0.633 0.6985 1.0180 -0.9014 +45860TIP3 H249188 1.319 11.420 0.586 1.8749 0.9610 1.4072 +45861TIP3 OH249189 1.730 2.377 19.861 0.9458 0.2417 -0.8092 +45861TIP3 H149190 1.663 2.386 19.929 1.5427 0.8732 -0.2922 +45861TIP3 H249191 1.811 2.357 19.909 1.0044 -1.2215 -1.4787 +45862TIP3 OH249192 2.996 2.672 3.124 0.2192 0.0693 0.1065 +45862TIP3 H149193 3.047 2.644 3.200 0.8328 0.5977 -0.1007 +45862TIP3 H249194 3.034 2.757 3.100 0.0195 -0.0799 -0.7701 +45863TIP3 OH249195 4.586 8.824 3.332 0.2050 0.2890 0.9308 +45863TIP3 H149196 4.671 8.784 3.349 -0.0096 -0.0149 1.2808 +45863TIP3 H249197 4.571 8.809 3.238 -0.3897 -1.4631 1.2728 +45864TIP3 OH249198 7.383 5.419 0.356 0.0308 -0.2547 0.1105 +45864TIP3 H149199 7.426 5.345 0.399 3.3609 2.6588 2.5243 +45864TIP3 H249200 7.309 5.440 0.413 0.1434 -0.6881 0.4207 +45865TIP3 OH249201 5.740 9.509 0.354 0.1717 0.0841 0.1515 +45865TIP3 H149202 5.704 9.492 0.266 -0.5394 -1.3374 0.6809 +45865TIP3 H249203 5.776 9.425 0.382 1.6038 0.8446 0.7133 +45866TIP3 OH249204 0.100 11.222 3.621 -0.1487 -0.4863 -0.2778 +45866TIP3 H149205 0.182 11.214 3.670 -1.0046 -1.3935 1.0370 +45866TIP3 H249206 0.066 11.308 3.644 1.1393 0.5790 -2.0297 +45867TIP3 OH249207 0.796 0.970 20.015 0.6251 -0.0578 0.1201 +45867TIP3 H149208 0.851 1.040 19.979 -0.5408 0.6765 -0.2957 +45867TIP3 H249209 0.780 0.995 20.105 -0.5982 0.7679 -0.2958 +45868TIP3 OH249210 11.165 2.747 21.049 -0.5804 -0.0728 -0.1596 +45868TIP3 H149211 11.211 2.695 20.983 -0.2210 1.0207 -0.8102 +45868TIP3 H249212 11.113 2.810 20.997 0.4497 1.4446 0.5703 +45869TIP3 OH249213 2.649 4.016 21.228 -0.6859 0.6948 -0.0215 +45869TIP3 H149214 2.571 4.037 21.279 0.0566 0.1401 1.3946 +45869TIP3 H249215 2.689 4.101 21.209 -0.9901 0.9115 0.2957 +45870TIP3 OH249216 7.284 9.218 0.230 -0.3718 -0.0614 0.2972 +45870TIP3 H149217 7.242 9.239 0.313 -1.6911 -0.5229 -0.2230 +45870TIP3 H249218 7.237 9.269 0.165 -1.0838 -1.6313 -0.4835 +45871TIP3 OH249219 0.259 5.546 22.677 0.3508 0.7306 -0.3874 +45871TIP3 H149220 0.331 5.581 22.625 1.7554 -0.3663 0.7108 +45871TIP3 H249221 0.284 5.566 22.768 -0.1537 -0.6501 0.0753 +45872TIP3 OH249222 0.397 0.580 23.389 0.1653 -0.4293 -0.0446 +45872TIP3 H149223 0.343 0.654 23.361 -1.9765 -0.4987 3.3976 +45872TIP3 H249224 0.421 0.537 23.307 0.6209 3.3656 -2.1424 +45873TIP3 OH249225 7.025 4.635 20.186 -0.0126 0.4913 0.0131 +45873TIP3 H149226 7.084 4.670 20.120 2.5268 -0.6724 1.4805 +45873TIP3 H249227 7.034 4.694 20.261 0.3727 -0.4298 0.7206 +45874TIP3 OH249228 2.504 11.293 22.665 -0.0408 -0.2628 0.2381 +45874TIP3 H149229 2.598 11.281 22.678 0.1381 0.0097 -0.7771 +45874TIP3 H249230 2.492 11.296 22.570 -0.7504 2.1496 0.3409 +45875TIP3 OH249231 2.492 6.981 22.020 -0.0194 -0.7755 -0.4250 +45875TIP3 H149232 2.410 7.018 22.055 0.5191 -0.5989 0.7095 +45875TIP3 H249233 2.539 7.057 21.985 -0.0383 -0.7750 -0.4486 +45876TIP3 OH249234 9.179 2.994 20.697 -0.2341 -0.1941 -0.0785 +45876TIP3 H149235 9.109 3.013 20.636 0.1832 1.7445 -0.0315 +45876TIP3 H249236 9.135 2.979 20.781 -0.6149 1.5491 0.0744 +45877TIP3 OH249237 4.121 6.165 22.175 -0.0135 0.3308 -0.5483 +45877TIP3 H149238 4.076 6.088 22.212 -1.0883 0.1644 -2.1102 +45877TIP3 H249239 4.187 6.188 22.241 -2.0115 0.2475 1.6137 +45878TIP3 OH249240 10.854 2.228 1.399 0.3381 -0.2724 -0.1037 +45878TIP3 H149241 10.783 2.238 1.462 -0.8343 0.6334 -1.4979 +45878TIP3 H249242 10.931 2.209 1.452 0.3059 4.3136 2.0251 +45879TIP3 OH249243 11.673 10.437 2.022 0.4358 -0.3463 -0.4738 +45879TIP3 H149244 11.640 10.462 2.108 -0.2076 1.9994 -1.3220 +45879TIP3 H249245 11.766 10.461 2.024 0.1533 0.8468 -0.7867 +45880TIP3 OH249246 3.614 5.704 0.236 -0.6633 0.6426 -0.1490 +45880TIP3 H149247 3.676 5.636 0.211 0.2554 1.9177 -1.5134 +45880TIP3 H249248 3.533 5.682 0.190 0.6499 2.3098 -3.5914 +45881TIP3 OH249249 1.171 1.109 3.167 0.3069 0.6020 0.1277 +45881TIP3 H149250 1.115 1.187 3.168 -0.6016 0.0996 -2.6204 +45881TIP3 H249251 1.110 1.036 3.173 1.0289 0.0699 1.1596 +45882TIP3 OH249252 9.870 0.849 1.653 -0.0695 -0.4206 0.0374 +45882TIP3 H149253 9.956 0.867 1.615 0.5269 0.4793 1.7255 +45882TIP3 H249254 9.823 0.932 1.648 0.4325 0.0583 2.1829 +45883TIP3 OH249255 7.365 8.683 1.209 0.1510 -0.0624 0.0293 +45883TIP3 H149256 7.333 8.607 1.159 -0.2959 0.8978 -1.1790 +45883TIP3 H249257 7.369 8.754 1.145 -0.4336 1.2117 1.3625 +45884TIP3 OH249258 4.595 8.784 18.817 -0.4483 -0.2769 0.3918 +45884TIP3 H149259 4.599 8.862 18.762 -1.8885 -0.8227 -0.5508 +45884TIP3 H249260 4.646 8.718 18.770 0.4493 -0.0283 0.9981 +45885TIP3 OH249261 8.194 3.006 3.217 -0.3707 -0.7849 -0.0282 +45885TIP3 H149262 8.269 2.985 3.161 0.5074 2.1268 -0.1007 +45885TIP3 H249263 8.141 2.926 3.218 1.5577 -2.1724 -1.8445 +45886TIP3 OH249264 3.907 7.948 22.211 0.1049 0.8969 -0.4191 +45886TIP3 H149265 3.896 8.043 22.209 2.3629 1.2032 -2.7191 +45886TIP3 H249266 3.876 7.918 22.126 -0.3094 -0.4184 0.1658 +45887TIP3 OH249267 4.318 0.810 3.785 -0.2998 -0.1996 -0.0152 +45887TIP3 H149268 4.240 0.778 3.739 -1.2028 1.0783 0.5545 +45887TIP3 H249269 4.285 0.838 3.870 0.8598 0.0363 0.3684 +45888TIP3 OH249270 9.505 6.581 2.672 0.1824 0.5628 0.5119 +45888TIP3 H149271 9.425 6.528 2.675 0.3672 0.1898 -0.7159 +45888TIP3 H249272 9.521 6.597 2.579 1.9708 -0.0629 0.6531 +45889TIP3 OH249273 10.093 10.086 0.902 0.0939 0.2905 -0.1073 +45889TIP3 H149274 10.079 10.126 0.987 2.1106 0.0515 0.3946 +45889TIP3 H249275 10.015 10.108 0.851 -0.7148 1.2412 1.4871 +45890TIP3 OH249276 9.099 1.420 19.744 -0.4780 0.0315 -0.0688 +45890TIP3 H149277 9.130 1.409 19.654 1.2527 2.4846 0.1361 +45890TIP3 H249278 9.093 1.515 19.756 -1.3378 -0.2554 2.1998 +45891TIP3 OH249279 1.026 0.486 19.076 0.3073 0.7804 0.2250 +45891TIP3 H149280 1.046 0.417 19.139 1.2960 0.0388 -0.8823 +45891TIP3 H249281 0.931 0.483 19.068 0.2407 0.3016 1.0164 +45892TIP3 OH249282 5.779 10.370 0.734 0.6492 -0.1316 0.1036 +45892TIP3 H149283 5.809 10.448 0.780 -1.6012 -1.4457 4.3167 +45892TIP3 H249284 5.856 10.314 0.728 1.3860 0.7801 0.7779 +45893TIP3 OH249285 8.253 4.974 3.394 0.0888 0.2296 -0.2638 +45893TIP3 H149286 8.226 5.047 3.337 0.6210 0.0163 -0.8050 +45893TIP3 H249287 8.215 4.994 3.479 -0.0068 0.9996 -0.4823 +45894TIP3 OH249288 1.118 7.290 1.573 0.9918 -0.1058 -0.1931 +45894TIP3 H149289 1.081 7.270 1.659 1.4709 -2.0409 -0.3818 +45894TIP3 H249290 1.088 7.218 1.516 0.9383 0.9635 -1.5676 +45895TIP3 OH249291 7.550 9.592 2.600 -0.3714 0.4167 -0.2308 +45895TIP3 H149292 7.616 9.586 2.531 -0.7162 -0.3834 -0.5003 +45895TIP3 H249293 7.488 9.658 2.569 -0.8700 -0.3893 -0.9973 +45896TIP3 OH249294 1.200 10.314 1.140 0.1196 -0.2517 0.1589 +45896TIP3 H149295 1.167 10.403 1.134 0.6723 0.0037 0.8343 +45896TIP3 H249296 1.138 10.269 1.197 -0.5997 -0.5240 -0.8058 +45897TIP3 OH249297 9.802 11.249 0.664 0.6544 0.5565 0.4047 +45897TIP3 H149298 9.746 11.223 0.737 -0.9781 0.7558 -0.7362 +45897TIP3 H249299 9.807 11.344 0.670 -2.0339 0.9088 -1.4441 +45898TIP3 OH249300 4.885 6.587 5.091 -0.3270 -0.1785 0.6879 +45898TIP3 H149301 4.841 6.625 5.014 -1.9168 -0.3987 1.4455 +45898TIP3 H249302 4.883 6.493 5.076 -0.0625 -0.1883 0.7089 +45899TIP3 OH249303 11.333 7.877 22.442 0.0202 0.6396 0.7766 +45899TIP3 H149304 11.420 7.900 22.473 1.3507 -3.4905 0.6334 +45899TIP3 H249305 11.348 7.829 22.360 -2.4563 0.4314 0.3629 +45900TIP3 OH249306 10.292 2.526 20.220 -0.2725 -0.0326 -0.9649 +45900TIP3 H149307 10.328 2.438 20.225 -0.2185 0.0273 -0.1557 +45900TIP3 H249308 10.284 2.554 20.312 -0.1002 0.8763 -1.2157 +45901TIP3 OH249309 3.088 1.203 21.033 -0.0144 -0.3556 0.2358 +45901TIP3 H149310 3.088 1.260 20.957 -1.4950 0.0132 0.4735 +45901TIP3 H249311 3.127 1.121 21.002 0.0809 0.0369 -0.7081 +45902TIP3 OH249312 6.246 11.116 22.030 0.0218 -0.2481 0.5255 +45902TIP3 H149313 6.158 11.146 22.056 0.6910 2.0096 0.4251 +45902TIP3 H249314 6.231 11.066 21.949 -1.1989 -0.1344 0.6646 +45903TIP3 OH249315 11.347 8.094 2.988 0.6801 -0.0647 0.1674 +45903TIP3 H149316 11.410 8.035 2.947 0.3973 0.9388 -1.8316 +45903TIP3 H249317 11.262 8.065 2.955 0.3496 0.2505 0.7322 +45904TIP3 OH249318 0.744 10.333 20.182 0.0333 -0.1314 -0.1154 +45904TIP3 H149319 0.662 10.332 20.231 0.1732 -0.8825 0.1186 +45904TIP3 H249320 0.720 10.305 20.094 0.2229 -1.6867 0.2906 +45905TIP3 OH249321 1.889 6.634 21.675 -0.1326 -0.5787 0.2078 +45905TIP3 H149322 1.949 6.678 21.736 -0.5546 -0.0418 0.2423 +45905TIP3 H249323 1.921 6.658 21.589 2.0242 -3.3612 0.0763 +45906TIP3 OH249324 1.790 0.308 2.150 0.3503 -0.5518 -0.2146 +45906TIP3 H149325 1.750 0.227 2.118 -0.8017 0.0635 -0.3852 +45906TIP3 H249326 1.842 0.340 2.076 1.2027 -1.3603 0.0098 +45907TIP3 OH249327 2.141 3.213 0.553 -0.1355 0.1414 0.1614 +45907TIP3 H149328 2.075 3.176 0.612 0.8966 1.2025 2.0884 +45907TIP3 H249329 2.224 3.195 0.596 0.7517 0.0799 -1.5048 +45908TIP3 OH249330 1.872 5.016 19.277 0.8222 -0.3772 -1.2024 +45908TIP3 H149331 1.874 4.986 19.186 -2.7242 -0.7761 -1.2796 +45908TIP3 H249332 1.855 4.937 19.328 -1.7035 0.3908 -0.7176 +45909TIP3 OH249333 1.422 11.558 21.821 0.4210 -0.8209 0.6931 +45909TIP3 H149334 1.463 11.622 21.879 0.6466 -0.1975 -0.1365 +45909TIP3 H249335 1.407 11.481 21.876 -1.8239 0.6489 2.3111 +45910TIP3 OH249336 7.011 11.004 20.193 -0.2821 0.0601 -0.4750 +45910TIP3 H149337 7.097 11.040 20.171 -1.0465 1.6388 -1.0779 +45910TIP3 H249338 7.024 10.958 20.276 1.1176 0.3328 -0.5187 +45911TIP3 OH249339 2.084 8.994 1.462 -0.1959 0.0059 -0.1527 +45911TIP3 H149340 2.097 9.013 1.555 1.8998 0.0814 -0.4021 +45911TIP3 H249341 2.069 8.899 1.458 0.8645 -0.1906 0.2035 +45912TIP3 OH249342 3.891 6.513 0.726 0.3572 -0.0511 0.2332 +45912TIP3 H149343 3.800 6.543 0.737 -0.0233 -1.3724 0.7762 +45912TIP3 H249344 3.932 6.527 0.811 1.2606 2.3214 -0.4908 +45913TIP3 OH249345 6.198 4.728 0.132 -0.0009 0.8966 0.9201 +45913TIP3 H149346 6.279 4.713 0.181 1.7415 -0.4169 -2.0584 +45913TIP3 H249347 6.145 4.649 0.148 0.1796 0.8569 1.3225 +45914TIP3 OH249348 8.973 8.745 0.530 -0.0120 -0.1685 -0.0568 +45914TIP3 H149349 8.971 8.839 0.512 0.5247 -0.3382 -1.0782 +45914TIP3 H249350 9.040 8.735 0.598 0.1424 0.1529 -0.1602 +45915TIP3 OH249351 2.062 3.068 22.555 -0.0872 -0.8226 0.3745 +45915TIP3 H149352 2.061 3.076 22.651 -3.3401 0.3585 0.3674 +45915TIP3 H249353 2.037 2.977 22.539 0.8334 -1.1301 0.6011 +45916TIP3 OH249354 3.610 11.349 2.487 -0.3311 0.3776 -0.0208 +45916TIP3 H149355 3.546 11.419 2.472 -0.7859 0.2129 1.0239 +45916TIP3 H249356 3.673 11.388 2.548 -0.9980 -0.3236 1.1654 +45917TIP3 OH249357 1.409 0.396 22.904 0.3507 0.1147 0.3486 +45917TIP3 H149358 1.427 0.302 22.909 0.3089 0.0751 -0.1812 +45917TIP3 H249359 1.485 0.432 22.858 0.8296 0.4868 1.3883 +45918TIP3 OH249360 0.483 10.225 1.960 -0.1809 -0.0486 0.7955 +45918TIP3 H149361 0.503 10.319 1.963 -0.7616 0.0560 1.7752 +45918TIP3 H249362 0.557 10.184 2.004 -0.3407 0.0223 1.1301 +45919TIP3 OH249363 5.956 10.562 3.496 0.3841 0.1202 0.1219 +45919TIP3 H149364 5.904 10.482 3.484 -0.7775 0.7867 0.4991 +45919TIP3 H249365 5.926 10.597 3.580 0.4946 1.2305 -0.2900 +45920TIP3 OH249366 2.733 3.923 23.427 0.3495 -0.0990 -0.4792 +45920TIP3 H149367 2.651 3.956 23.464 -0.0157 0.2793 -1.5947 +45920TIP3 H249368 2.723 3.828 23.428 0.5582 -0.1265 0.8400 +45921TIP3 OH249369 2.100 6.569 2.376 0.6626 -0.0223 -0.3890 +45921TIP3 H149370 2.176 6.609 2.333 0.9584 -0.3494 -0.1786 +45921TIP3 H249371 2.138 6.505 2.436 0.1924 -2.7112 -2.7336 +45922TIP3 OH249372 7.190 0.684 0.672 0.6531 0.0610 0.1440 +45922TIP3 H149373 7.215 0.695 0.581 1.8983 0.2404 0.4916 +45922TIP3 H249374 7.144 0.765 0.695 1.9240 0.7980 0.1745 +45923TIP3 OH249375 2.394 8.767 1.122 0.0283 -0.7075 -0.2227 +45923TIP3 H149376 2.410 8.698 1.186 -1.9135 -1.1024 -0.1163 +45923TIP3 H249377 2.436 8.845 1.159 0.3471 -1.3129 0.7113 +45924TIP3 OH249378 7.178 11.121 0.844 -0.2775 -0.1672 -0.1162 +45924TIP3 H149379 7.146 11.190 0.903 2.0208 -0.3160 1.4462 +45924TIP3 H249380 7.174 11.161 0.757 1.8220 2.4037 0.8127 +45925TIP3 OH249381 3.546 7.136 3.130 0.3090 -0.4273 -0.1736 +45925TIP3 H149382 3.457 7.155 3.160 0.7260 0.3336 0.6162 +45925TIP3 H249383 3.535 7.066 3.065 -1.0157 0.6825 -1.2067 +45926TIP3 OH249384 2.429 9.793 20.154 0.7548 -0.5604 -0.3681 +45926TIP3 H149385 2.360 9.860 20.147 0.9662 -0.1326 1.2989 +45926TIP3 H249386 2.501 9.829 20.102 -0.0936 -0.8292 -1.8074 +45927TIP3 OH249387 8.858 8.963 22.104 0.0688 -0.4702 -0.0840 +45927TIP3 H149388 8.838 9.000 22.190 -0.5264 -2.2809 0.5955 +45927TIP3 H249389 8.909 9.031 22.060 1.4296 0.0278 2.1273 +45928TIP3 OH249390 2.597 2.424 20.866 -0.0213 0.3093 -0.2969 +45928TIP3 H149391 2.556 2.509 20.851 -0.4795 -0.1388 -1.6992 +45928TIP3 H249392 2.681 2.445 20.909 0.3563 1.5414 -1.5693 +45929TIP3 OH249393 9.506 5.530 0.380 0.4898 0.6241 0.2047 +45929TIP3 H149394 9.453 5.604 0.350 0.2649 0.3624 -0.0443 +45929TIP3 H249395 9.493 5.528 0.475 -2.0496 -1.0256 -0.0776 +45930TIP3 OH249396 0.683 7.791 19.733 0.3165 0.3511 0.6489 +45930TIP3 H149397 0.706 7.846 19.807 0.3609 3.1937 -1.3065 +45930TIP3 H249398 0.587 7.796 19.729 0.3908 1.5622 -0.3473 +45931TIP3 OH249399 8.013 10.961 4.088 -0.3653 0.1742 -0.7024 +45931TIP3 H149400 8.079 10.967 4.157 -0.4672 0.4051 -0.6223 +45931TIP3 H249401 7.978 10.873 4.097 0.2722 -0.1230 -1.0626 +45932TIP3 OH249402 10.718 0.176 20.773 -0.7278 -0.3275 0.4509 +45932TIP3 H149403 10.775 0.232 20.827 0.8229 0.3185 -1.7319 +45932TIP3 H249404 10.633 0.219 20.776 0.5152 2.6082 -1.5725 +45933TIP3 OH249405 5.839 10.749 3.285 -0.0596 -0.4747 0.0192 +45933TIP3 H149406 5.927 10.755 3.247 0.2068 0.5703 0.7816 +45933TIP3 H249407 5.846 10.678 3.350 0.0415 -0.8183 -0.3604 +45934TIP3 OH249408 5.140 4.774 0.789 0.4838 0.2882 -0.1411 +45934TIP3 H149409 5.074 4.744 0.727 1.0488 -1.4369 0.0386 +45934TIP3 H249410 5.101 4.851 0.831 -0.9861 -0.1068 -0.7325 +45935TIP3 OH249411 6.843 10.712 0.554 -0.7767 0.8615 -0.2299 +45935TIP3 H149412 6.777 10.692 0.487 -1.5569 2.5213 0.0037 +45935TIP3 H249413 6.862 10.628 0.595 -1.8962 0.1721 -1.0798 +45936TIP3 OH249414 0.945 4.356 23.184 0.0804 -0.6435 0.0592 +45936TIP3 H149415 1.026 4.319 23.150 -0.3625 -2.3624 0.7597 +45936TIP3 H249416 0.876 4.315 23.133 -0.3797 2.3203 -1.9483 +45937TIP3 OH249417 11.376 10.849 0.524 -0.1968 -0.2798 0.2494 +45937TIP3 H149418 11.402 10.870 0.434 0.1313 -1.5982 0.0050 +45937TIP3 H249419 11.459 10.845 0.572 -0.3394 0.0495 0.5240 +45938TIP3 OH249420 11.505 8.861 4.479 0.2559 -0.6254 0.0193 +45938TIP3 H149421 11.558 8.795 4.435 1.5236 -0.5344 1.3505 +45938TIP3 H249422 11.568 8.923 4.515 -0.7400 -0.3847 1.4549 +45939TIP3 OH249423 6.153 4.538 21.548 0.1826 -0.3243 0.2529 +45939TIP3 H149424 6.108 4.599 21.490 0.1608 -0.1759 0.4214 +45939TIP3 H249425 6.245 4.563 21.541 0.2275 -0.5744 -0.0305 +45940TIP3 OH249426 3.290 10.355 2.582 -0.3885 0.1567 -0.2237 +45940TIP3 H149427 3.225 10.309 2.530 -1.3634 1.6145 -0.3476 +45940TIP3 H249428 3.298 10.304 2.663 -2.0829 0.2362 0.0142 +45941TIP3 OH249429 11.253 4.396 0.315 0.0627 0.2080 0.6086 +45941TIP3 H149430 11.192 4.364 0.249 -1.3984 2.1544 0.9121 +45941TIP3 H249431 11.310 4.458 0.269 -1.0115 1.6317 1.1184 +45942TIP3 OH249432 10.886 10.225 20.059 0.1437 0.0388 -0.2642 +45942TIP3 H149433 10.975 10.209 20.027 0.0705 0.0513 -0.4783 +45942TIP3 H249434 10.849 10.286 19.995 -0.7389 -1.6232 -1.4121 +45943TIP3 OH249435 1.173 10.103 3.149 -0.3350 0.6121 -0.3758 +45943TIP3 H149436 1.107 10.172 3.142 -1.6102 -0.7088 -2.4751 +45943TIP3 H249437 1.144 10.048 3.221 0.0765 1.6137 0.5764 +45944TIP3 OH249438 11.657 5.927 18.893 0.2394 0.5164 -0.0630 +45944TIP3 H149439 11.682 6.019 18.898 0.4089 0.5453 -1.1254 +45944TIP3 H249440 11.569 5.928 18.856 0.2377 0.2562 -0.0674 +45945TIP3 OH249441 11.332 3.539 2.235 0.1447 -0.7866 0.0380 +45945TIP3 H149442 11.346 3.478 2.162 3.7683 0.9921 -0.9755 +45945TIP3 H249443 11.331 3.626 2.194 -0.4096 0.1387 1.8850 +45946TIP3 OH249444 9.767 9.979 22.188 0.5956 -0.0094 0.1804 +45946TIP3 H149445 9.790 10.071 22.204 -0.6513 0.2632 0.4771 +45946TIP3 H249446 9.745 9.945 22.275 0.1122 -0.3297 -0.0713 +45947TIP3 OH249447 2.799 4.273 19.492 -0.1478 0.3809 -0.4284 +45947TIP3 H149448 2.850 4.351 19.513 1.1976 -0.4200 -0.6181 +45947TIP3 H249449 2.747 4.298 19.415 -1.6621 1.8613 0.9760 +45948TIP3 OH249450 7.269 1.514 0.799 0.2019 -0.1687 0.3945 +45948TIP3 H149451 7.231 1.572 0.733 -0.9630 0.2979 1.4291 +45948TIP3 H249452 7.225 1.430 0.785 -0.9161 0.2455 1.2939 +45949TIP3 OH249453 9.213 3.712 1.890 0.4218 -0.1585 0.4359 +45949TIP3 H149454 9.264 3.632 1.877 1.1319 0.1418 1.2820 +45949TIP3 H249455 9.162 3.721 1.809 1.9696 -0.2779 -0.6136 +45950TIP3 OH249456 1.848 7.918 21.376 0.0456 0.5279 -0.0569 +45950TIP3 H149457 1.815 7.840 21.420 -0.1433 0.8353 0.3517 +45950TIP3 H249458 1.776 7.981 21.381 0.4282 0.9530 0.1943 +45951TIP3 OH249459 4.997 11.657 2.852 0.2709 0.0250 -0.4753 +45951TIP3 H149460 4.907 11.652 2.820 -0.4760 1.5154 1.2503 +45951TIP3 H249461 5.014 11.570 2.888 -0.0565 -0.6148 -1.7969 +45952TIP3 OH249462 0.679 11.703 0.895 0.0811 -0.2297 0.2495 +45952TIP3 H149463 0.608 11.731 0.953 0.9027 -0.3083 1.3339 +45952TIP3 H249464 0.712 11.622 0.935 0.1157 -0.7552 -0.8093 +45953TIP3 OH249465 5.454 4.634 21.490 -0.5879 -0.0132 -0.0435 +45953TIP3 H149466 5.546 4.654 21.470 -0.1462 0.3455 2.1040 +45953TIP3 H249467 5.405 4.670 21.416 1.0115 -0.5765 -1.4436 +45954TIP3 OH249468 6.709 7.307 22.646 -0.1129 0.4711 -0.1022 +45954TIP3 H149469 6.721 7.399 22.669 -2.2160 0.9387 -0.6997 +45954TIP3 H249470 6.621 7.285 22.676 0.1477 -1.2132 -0.4421 +45955TIP3 OH249471 3.141 1.084 22.538 0.2014 -0.0585 -0.1255 +45955TIP3 H149472 3.147 1.002 22.587 1.2825 2.2475 4.0693 +45955TIP3 H249473 3.057 1.121 22.565 1.7124 2.2002 1.8138 +45956TIP3 OH249474 8.059 8.293 2.215 -0.4028 -0.1380 0.5613 +45956TIP3 H149475 7.994 8.313 2.148 0.2603 -2.2156 -0.7849 +45956TIP3 H249476 8.143 8.304 2.172 0.0775 -0.4921 1.3735 +45957TIP3 OH249477 6.600 2.898 22.259 0.0386 -0.6913 0.4785 +45957TIP3 H149478 6.588 2.943 22.175 1.0066 -0.2592 0.5661 +45957TIP3 H249479 6.541 2.823 22.254 0.1777 -0.7404 -0.6366 +45958TIP3 OH249480 11.411 10.067 0.602 0.2590 0.3971 0.5417 +45958TIP3 H149481 11.382 9.980 0.573 4.0855 -1.4429 1.6113 +45958TIP3 H249482 11.365 10.128 0.545 -1.4726 -2.3960 -1.2708 +45959TIP3 OH249483 4.907 0.223 21.318 0.1988 -0.4072 0.2730 +45959TIP3 H149484 4.878 0.313 21.325 2.6768 0.7374 -2.1092 +45959TIP3 H249485 4.882 0.182 21.401 -1.6056 2.2310 1.1393 +45960TIP3 OH249486 10.331 2.457 20.861 -0.1524 0.1253 0.6058 +45960TIP3 H149487 10.393 2.489 20.795 -0.5690 -1.5095 -0.6246 +45960TIP3 H249488 10.383 2.453 20.941 2.5808 -4.5084 -1.0254 +45961TIP3 OH249489 10.216 2.651 0.662 0.5067 0.0471 0.0848 +45961TIP3 H149490 10.190 2.710 0.732 -2.4121 -0.1023 -0.7319 +45961TIP3 H249491 10.140 2.593 0.650 2.2055 -2.0898 -0.9697 +45962TIP3 OH249492 1.764 9.023 1.795 -0.1011 0.2167 -0.1223 +45962TIP3 H149493 1.797 9.102 1.837 -0.4733 1.0245 -1.2775 +45962TIP3 H249494 1.797 8.951 1.848 0.1163 1.1537 1.0461 +45963TIP3 OH249495 7.517 8.142 2.600 0.1454 0.1422 -0.4083 +45963TIP3 H149496 7.464 8.085 2.545 2.1806 -1.4037 -0.9242 +45963TIP3 H249497 7.571 8.192 2.539 1.6847 -0.8326 0.0786 +45964TIP3 OH249498 7.897 5.633 3.451 -0.2509 0.0952 -0.1028 +45964TIP3 H149499 7.898 5.538 3.439 0.6609 -0.1487 1.6413 +45964TIP3 H249500 7.977 5.652 3.499 -0.7645 1.6702 0.1928 +45965TIP3 OH249501 2.871 0.210 0.271 -0.0668 0.4337 -0.8914 +45965TIP3 H149502 2.873 0.181 0.180 -1.0178 -1.4776 -0.3793 +45965TIP3 H249503 2.799 0.273 0.275 -3.1813 -2.7654 -0.7510 +45966TIP3 OH249504 0.493 0.925 3.648 -0.2656 -0.2586 -0.1001 +45966TIP3 H149505 0.399 0.910 3.634 -0.0245 -0.7582 -1.3469 +45966TIP3 H249506 0.513 0.879 3.729 -1.1124 -0.0887 0.2202 +45967TIP3 OH249507 2.529 11.578 20.389 -0.0630 -0.3194 0.3276 +45967TIP3 H149508 2.592 11.645 20.416 0.8216 -0.7621 -0.5590 +45967TIP3 H249509 2.547 11.504 20.447 -2.2535 0.7483 2.5435 +45968TIP3 OH249510 1.937 3.739 1.590 0.0004 0.1508 0.0332 +45968TIP3 H149511 2.027 3.714 1.613 0.7951 1.4201 -1.4841 +45968TIP3 H249512 1.947 3.822 1.543 -2.1137 1.0507 1.0558 +45969TIP3 OH249513 1.715 10.090 1.220 -0.1335 -0.2640 -0.6361 +45969TIP3 H149514 1.748 10.052 1.138 0.6190 0.1890 -0.5571 +45969TIP3 H249515 1.707 10.016 1.280 1.5110 -0.3161 -0.4150 +45970TIP3 OH249516 4.195 3.772 18.856 -0.0101 -0.3733 -0.2574 +45970TIP3 H149517 4.208 3.866 18.867 -0.5558 -0.3311 0.0541 +45970TIP3 H249518 4.109 3.755 18.893 -0.5797 -0.7513 -1.6727 +45971TIP3 OH249519 10.263 3.762 1.470 -0.7059 0.0554 0.0448 +45971TIP3 H149520 10.237 3.843 1.515 0.2995 0.7998 -0.6751 +45971TIP3 H249521 10.303 3.792 1.388 2.4227 -0.9940 1.0625 +45972TIP3 OH249522 6.989 2.225 20.652 0.3310 0.1607 0.2740 +45972TIP3 H149523 7.018 2.164 20.719 -1.3204 0.0225 0.9242 +45972TIP3 H249524 7.069 2.261 20.615 1.3005 -1.1812 1.0069 +45973TIP3 OH249525 4.168 8.625 19.562 0.8233 0.4277 -0.6212 +45973TIP3 H149526 4.121 8.667 19.490 -0.0817 -1.8632 -1.4640 +45973TIP3 H249527 4.248 8.591 19.522 1.4636 1.1768 0.0029 +45974TIP3 OH249528 11.114 0.741 20.818 0.0896 0.3512 -0.0921 +45974TIP3 H149529 11.083 0.711 20.733 0.8695 -0.3440 -0.1442 +45974TIP3 H249530 11.193 0.689 20.835 0.3241 0.9528 0.7485 +45975TIP3 OH249531 5.356 6.419 2.792 0.1548 0.2206 0.4904 +45975TIP3 H149532 5.366 6.375 2.877 0.3211 -1.0950 -0.1920 +45975TIP3 H249533 5.420 6.490 2.794 -2.2756 2.5855 2.9119 +45976TIP3 OH249534 5.864 6.877 2.779 -0.0416 0.3598 -0.0097 +45976TIP3 H149535 5.820 6.921 2.707 -2.5809 -2.3441 -0.2927 +45976TIP3 H249536 5.892 6.793 2.743 1.6000 0.2402 1.3752 +45977TIP3 OH249537 4.578 11.037 0.244 0.3987 -0.1431 -0.0589 +45977TIP3 H149538 4.661 11.035 0.196 0.1649 2.2516 -0.6819 +45977TIP3 H249539 4.584 11.116 0.298 -0.9065 -0.7425 1.0187 +45978TIP3 OH249540 10.823 1.961 21.091 1.4674 -0.5055 -0.1741 +45978TIP3 H149541 10.760 1.942 21.021 -0.2426 -0.5161 1.2977 +45978TIP3 H249542 10.818 2.056 21.102 2.1094 -0.4417 -0.3801 +45979TIP3 OH249543 1.402 5.920 3.618 0.1359 0.1482 0.4065 +45979TIP3 H149544 1.386 5.915 3.524 -0.8446 -0.9919 0.6052 +45979TIP3 H249545 1.374 6.008 3.642 1.3448 0.8169 -0.5104 +45980TIP3 OH249546 10.636 8.165 2.791 -0.0564 -0.1957 0.2276 +45980TIP3 H149547 10.550 8.197 2.820 0.2411 -0.6486 1.6770 +45980TIP3 H249548 10.698 8.203 2.854 0.8448 0.3084 -0.9384 +45981TIP3 OH249549 9.584 5.970 0.428 -0.7469 -0.2689 -0.3357 +45981TIP3 H149550 9.647 5.903 0.400 0.0499 0.7453 -1.0402 +45981TIP3 H249551 9.531 5.927 0.496 0.5590 -1.2084 0.1136 +45982TIP3 OH249552 0.764 10.433 21.687 -0.1348 -0.2833 -1.0593 +45982TIP3 H149553 0.749 10.341 21.708 2.5650 -0.3854 0.9863 +45982TIP3 H249554 0.691 10.479 21.728 0.0337 -1.3371 0.5226 +45983TIP3 OH249555 10.777 7.051 21.118 -0.3534 -0.4623 -0.0686 +45983TIP3 H149556 10.849 7.114 21.117 -0.6805 -0.0510 0.9678 +45983TIP3 H249557 10.815 6.971 21.080 0.2291 0.1659 -0.8597 +45984TIP3 OH249558 8.262 4.176 21.182 -0.2829 0.1825 0.0246 +45984TIP3 H149559 8.210 4.225 21.118 -0.7434 -0.5980 -0.2100 +45984TIP3 H249560 8.278 4.239 21.253 2.3087 1.8817 -1.8728 +45985TIP3 OH249561 10.612 4.492 2.731 0.6853 -0.2006 -0.4795 +45985TIP3 H149562 10.545 4.558 2.750 0.1674 -0.9726 0.5057 +45985TIP3 H249563 10.670 4.494 2.806 0.7409 -0.7604 -0.5002 +45986TIP3 OH249564 1.592 7.134 -0.005 0.0222 0.1515 0.1654 +45986TIP3 H149565 1.684 7.144 0.022 -0.5198 -1.4058 3.0036 +45986TIP3 H249566 1.551 7.217 0.021 -0.0826 -0.5954 2.6609 +45987TIP3 OH249567 9.238 4.722 0.879 -0.1708 0.0746 -0.3335 +45987TIP3 H149568 9.205 4.654 0.936 0.0820 0.2853 0.0693 +45987TIP3 H249569 9.202 4.701 0.792 -0.6377 -0.1834 -0.0788 +45988TIP3 OH249570 8.550 3.998 21.580 0.6542 0.2099 -0.6078 +45988TIP3 H149571 8.562 3.940 21.654 -2.0442 1.1840 0.7216 +45988TIP3 H249572 8.522 3.941 21.508 0.5716 -0.4182 -0.0752 +45989TIP3 OH249573 5.162 11.542 23.461 -0.3153 -0.2071 -0.4707 +45989TIP3 H149574 5.168 11.469 23.523 1.2016 0.8688 0.7104 +45989TIP3 H249575 5.235 11.528 23.400 -0.4570 -0.0615 -0.6768 +45990TIP3 OH249576 3.499 7.287 21.183 0.1919 -0.4925 0.1531 +45990TIP3 H149577 3.428 7.349 21.196 0.0645 -0.4171 -0.8630 +45990TIP3 H249578 3.577 7.341 21.169 -0.0687 -0.5171 -1.5959 +45991TIP3 OH249579 4.892 8.902 2.781 -0.4327 0.0444 0.0150 +45991TIP3 H149580 4.942 8.920 2.860 -0.3466 1.2288 -0.2800 +45991TIP3 H249581 4.954 8.860 2.722 -0.1073 0.4050 0.0924 +45992TIP3 OH249582 10.534 9.718 23.378 -0.5108 0.2099 -0.5455 +45992TIP3 H149583 10.498 9.805 23.365 -1.5327 0.1645 1.5739 +45992TIP3 H249584 10.606 9.712 23.316 -0.5642 2.4669 -0.8928 +45993TIP3 OH249585 2.613 2.143 0.690 0.0690 0.0418 0.4258 +45993TIP3 H149586 2.572 2.229 0.691 0.4084 0.2030 0.3295 +45993TIP3 H249587 2.682 2.149 0.624 -1.0603 -0.8510 -0.8914 +45994TIP3 OH249588 9.139 2.568 1.973 -0.4322 0.4171 0.3870 +45994TIP3 H149589 9.078 2.508 1.931 -0.9077 -0.2884 2.0289 +45994TIP3 H249590 9.180 2.516 2.042 -1.2401 2.1060 2.2035 +45995TIP3 OH249591 0.084 6.341 1.412 -0.0484 -0.3035 -0.3813 +45995TIP3 H149592 -0.006 6.308 1.409 0.4555 -2.1846 2.0208 +45995TIP3 H249593 0.129 6.293 1.342 -0.6270 -0.2760 -0.7793 +45996TIP3 OH249594 4.457 7.096 1.141 -0.3497 -0.4155 -0.2335 +45996TIP3 H149595 4.516 7.021 1.149 -2.7577 -2.3533 0.4217 +45996TIP3 H249596 4.402 7.076 1.066 -1.8513 0.0632 0.6981 +45997TIP3 OH249597 10.324 5.343 23.345 -0.1203 -0.3536 0.0377 +45997TIP3 H149598 10.264 5.326 23.273 -0.2601 -2.6910 0.6230 +45997TIP3 H249599 10.311 5.270 23.405 2.0238 0.0138 1.0558 +45998TIP3 OH249600 7.377 3.464 1.383 0.0762 0.5308 -0.1616 +45998TIP3 H149601 7.330 3.548 1.386 -0.4845 0.2073 0.0878 +45998TIP3 H249602 7.360 3.424 1.468 1.3368 0.6957 0.1852 +45999TIP3 OH249603 4.112 2.224 23.369 -0.2266 0.0723 0.0317 +45999TIP3 H149604 4.043 2.268 23.418 -1.2657 -0.6719 -0.7183 +45999TIP3 H249605 4.140 2.152 23.425 1.4228 1.5466 1.2254 +46000TIP3 OH249606 1.543 8.355 0.265 0.0509 -0.0232 0.1692 +46000TIP3 H149607 1.564 8.439 0.307 0.5013 1.1461 -2.2262 +46000TIP3 H249608 1.462 8.371 0.218 -0.0618 -1.0610 -0.0172 +46001TIP3 OH249609 9.509 7.128 0.155 -0.2497 -0.2522 0.5785 +46001TIP3 H149610 9.520 7.092 0.067 2.1460 1.7071 -0.0682 +46001TIP3 H249611 9.450 7.203 0.143 0.4327 0.2905 0.4924 +46002TIP3 OH249612 2.656 8.828 2.971 -0.0064 -0.0571 -0.3265 +46002TIP3 H149613 2.674 8.804 3.062 -0.1946 -0.6218 -0.4297 +46002TIP3 H249614 2.736 8.805 2.924 0.3469 0.8915 -0.1925 +46003TIP3 OH249615 10.327 11.418 2.165 -0.0916 -0.5230 0.3700 +46003TIP3 H149616 10.327 11.461 2.250 -1.3240 -0.5955 0.4192 +46003TIP3 H249617 10.235 11.398 2.147 0.4134 -3.3972 0.4654 +46004TIP3 OH249618 11.280 2.308 22.142 -0.7229 0.3862 -0.1997 +46004TIP3 H149619 11.288 2.245 22.070 0.5303 0.3011 -0.0210 +46004TIP3 H249620 11.258 2.391 22.100 -2.9827 -0.2463 -0.3908 +46005TIP3 OH249621 3.593 3.427 1.223 0.2151 0.2540 -0.2999 +46005TIP3 H149622 3.606 3.435 1.129 -0.6517 0.3245 -0.4161 +46005TIP3 H249623 3.513 3.375 1.232 0.4255 0.0461 0.3967 +46006TIP3 OH249624 1.555 0.211 20.178 -0.0316 -0.2822 0.4418 +46006TIP3 H149625 1.634 0.179 20.135 -0.4839 -0.4049 -0.3116 +46006TIP3 H249626 1.550 0.161 20.260 1.7491 1.1476 1.4978 +46007TIP3 OH249627 4.051 11.598 0.369 0.0566 0.5666 0.1850 +46007TIP3 H149628 4.061 11.555 0.285 0.3264 3.2515 -1.2662 +46007TIP3 H249629 4.105 11.677 0.362 0.2357 0.7877 2.9492 +46008TIP3 OH249630 5.766 4.488 1.618 0.1065 -0.5314 -0.0846 +46008TIP3 H149631 5.721 4.522 1.695 1.4733 -1.3465 1.1126 +46008TIP3 H249632 5.707 4.510 1.545 -0.6106 1.4141 0.9919 +46009TIP3 OH249633 2.057 7.142 19.414 0.4651 -0.0386 -0.6031 +46009TIP3 H149634 2.069 7.204 19.343 -1.1950 0.5877 -0.3912 +46009TIP3 H249635 1.973 7.099 19.395 0.0154 0.0903 0.8951 +46010TIP3 OH249636 9.359 8.104 22.346 -0.0196 -0.0782 0.5776 +46010TIP3 H149637 9.350 8.077 22.438 -1.6996 0.4085 0.5993 +46010TIP3 H249638 9.332 8.026 22.296 -2.4876 0.6612 0.6055 +46011TIP3 OH249639 9.089 9.186 20.522 0.5518 -0.1084 -0.0586 +46011TIP3 H149640 8.994 9.191 20.535 0.7003 1.8403 0.5622 +46011TIP3 H249641 9.118 9.117 20.582 -0.5403 -1.3658 -0.9103 +46012TIP3 OH249642 9.683 3.658 0.337 -0.7634 0.0973 -0.4071 +46012TIP3 H149643 9.603 3.696 0.302 -0.5747 0.0755 -0.8660 +46012TIP3 H249644 9.659 3.568 0.360 -1.0418 0.2929 0.0872 +46013TIP3 OH249645 2.414 7.907 3.740 0.7085 -0.2459 0.2213 +46013TIP3 H149646 2.448 7.828 3.697 0.2189 0.0959 -0.8419 +46013TIP3 H249647 2.432 7.894 3.833 3.4026 -0.2475 -0.2199 +46014TIP3 OH249648 4.468 3.004 22.948 0.7212 0.0384 -0.0176 +46014TIP3 H149649 4.525 2.990 22.872 0.7356 0.8142 -0.1564 +46014TIP3 H249650 4.379 3.002 22.912 0.7629 2.3134 -0.4257 +46015TIP3 OH249651 5.557 1.563 20.737 0.1429 -0.3403 0.6107 +46015TIP3 H149652 5.470 1.597 20.717 0.3708 0.2144 0.5298 +46015TIP3 H249653 5.577 1.505 20.664 0.7127 1.1927 -0.5080 +46016TIP3 OH249654 5.199 8.979 21.823 -0.5842 -0.0210 0.2195 +46016TIP3 H149655 5.145 8.901 21.816 0.0655 -0.3474 -2.3745 +46016TIP3 H249656 5.275 8.952 21.874 -0.6990 -0.8994 -0.0617 +46017TIP3 OH249657 4.180 10.575 23.210 -0.2509 -0.1821 -0.0623 +46017TIP3 H149658 4.094 10.596 23.173 -0.9828 -0.9332 1.1836 +46017TIP3 H249659 4.242 10.611 23.146 -1.4745 -0.0989 -1.2452 +46018TIP3 OH249660 10.027 8.746 23.271 0.1767 -0.0285 -0.4065 +46018TIP3 H149661 10.037 8.790 23.355 0.1384 0.6202 -0.7328 +46018TIP3 H249662 10.065 8.659 23.284 0.2846 0.1143 0.2385 +46019TIP3 OH249663 0.001 11.227 22.766 -0.1540 -0.5342 -0.4517 +46019TIP3 H149664 0.004 11.223 22.670 -0.4209 0.3590 -0.5021 +46019TIP3 H249665 0.006 11.135 22.793 -3.1677 -1.1039 -1.4369 +46020TIP3 OH249666 9.770 9.600 2.908 0.4282 -0.6869 -0.5380 +46020TIP3 H149667 9.722 9.525 2.871 -0.2731 -0.0863 -0.8695 +46020TIP3 H249668 9.814 9.640 2.833 -0.1836 -0.0611 -0.5754 +46021TIP3 OH249669 6.552 0.922 20.455 0.2834 -0.2933 -0.0973 +46021TIP3 H149670 6.614 0.850 20.445 1.1870 0.6940 -2.2008 +46021TIP3 H249671 6.485 0.906 20.389 0.6519 0.9246 -0.7965 +46022TIP3 OH249672 6.535 2.230 3.202 -0.2002 0.2920 0.3010 +46022TIP3 H149673 6.617 2.248 3.248 -0.2795 0.6043 0.3237 +46022TIP3 H249674 6.549 2.144 3.162 -0.5869 -0.5789 1.9324 +46023TIP3 OH249675 9.130 7.178 2.901 0.3658 -0.6634 -0.8403 +46023TIP3 H149676 9.136 7.179 2.996 -0.5635 0.2794 -0.7726 +46023TIP3 H249677 9.122 7.085 2.878 -0.2221 -0.8439 0.0546 +46024TIP3 OH249678 4.582 9.827 2.670 -0.9332 0.4672 -0.0813 +46024TIP3 H149679 4.510 9.790 2.618 0.2615 -0.2209 -1.3063 +46024TIP3 H249680 4.595 9.914 2.634 -1.4922 0.8056 0.5109 +46025TIP3 OH249681 9.125 6.097 20.814 0.1335 -0.4507 0.2124 +46025TIP3 H149682 9.047 6.075 20.866 -0.2695 -0.0688 -0.2301 +46025TIP3 H249683 9.185 6.136 20.877 0.0033 -0.8224 0.5739 +46026TIP3 OH249684 7.289 7.404 20.350 0.1116 0.5053 0.4790 +46026TIP3 H149685 7.201 7.440 20.339 -0.3165 -0.3176 1.1070 +46026TIP3 H249686 7.301 7.400 20.445 1.2167 1.5221 0.3996 +46027TIP3 OH249687 6.572 7.112 3.243 -0.9145 0.6567 -0.4253 +46027TIP3 H149688 6.641 7.079 3.186 -1.0915 1.6737 -1.2852 +46027TIP3 H249689 6.556 7.202 3.211 -1.3028 1.1123 0.9788 +46028TIP3 OH249690 9.165 3.038 1.497 0.4291 -0.1030 -0.2959 +46028TIP3 H149691 9.204 2.951 1.507 -0.0918 -0.4513 -1.2101 +46028TIP3 H249692 9.218 3.095 1.553 0.8222 -0.9921 0.2527 +46029TIP3 OH249693 7.694 5.534 23.010 1.0042 0.0742 0.0516 +46029TIP3 H149694 7.740 5.450 23.016 2.4938 0.9402 1.9369 +46029TIP3 H249695 7.710 5.564 22.921 -0.3894 -2.0198 -1.0086 +46030TIP3 OH249696 11.596 8.102 20.976 -0.2636 -0.6641 0.2110 +46030TIP3 H149697 11.638 8.042 20.915 1.2253 0.2307 0.2949 +46030TIP3 H249698 11.626 8.189 20.949 -0.0937 -0.1936 1.7878 +46031TIP3 OH249699 10.165 7.664 2.219 -0.1794 -0.0463 0.3412 +46031TIP3 H149700 10.106 7.724 2.173 0.7988 0.4163 -0.3688 +46031TIP3 H249701 10.170 7.587 2.162 -1.2802 -0.7506 1.1559 +46032TIP3 OH249702 1.284 0.104 22.742 0.4370 -0.4453 -0.7381 +46032TIP3 H149703 1.373 0.137 22.749 0.5325 -0.1829 -2.7161 +46032TIP3 H249704 1.228 0.181 22.755 0.3036 -0.9747 2.9747 +46033TIP3 OH249705 1.423 10.472 3.684 0.1159 -0.3496 -0.0284 +46033TIP3 H149706 1.471 10.398 3.723 1.9495 1.6360 1.7618 +46033TIP3 H249707 1.399 10.527 3.758 -2.3139 0.2978 -1.2010 +46034TIP3 OH249708 11.072 10.240 0.585 0.2348 0.3814 0.2107 +46034TIP3 H149709 11.094 10.166 0.640 -0.2220 -0.7578 -1.0804 +46034TIP3 H249710 10.981 10.225 0.559 0.5982 0.5613 -1.2862 +46035TIP3 OH249711 7.466 0.734 2.864 0.1151 -0.4254 -0.2514 +46035TIP3 H149712 7.406 0.747 2.938 0.0346 -1.6937 -0.0792 +46035TIP3 H249713 7.462 0.817 2.816 -1.0270 -0.1336 0.3036 +46036TIP3 OH249714 11.407 6.309 21.467 -0.0381 -0.4267 0.3893 +46036TIP3 H149715 11.448 6.247 21.407 0.3343 -0.7588 0.9860 +46036TIP3 H249716 11.454 6.299 21.549 0.9398 1.5809 0.1483 +46037TIP3 OH249717 8.015 4.276 3.577 -0.1746 -0.0523 0.2711 +46037TIP3 H149718 8.085 4.334 3.607 -0.6470 0.0221 1.2774 +46037TIP3 H249719 8.018 4.283 3.482 1.3013 -0.1951 0.2831 +46038TIP3 OH249720 0.504 8.039 1.961 0.0296 0.2047 -0.9865 +46038TIP3 H149721 0.535 8.110 2.017 1.2345 -1.1167 0.1196 +46038TIP3 H249722 0.429 8.002 2.008 1.5354 -1.4280 0.2885 +46039TIP3 OH249723 10.508 4.204 4.579 -0.5526 -0.3722 -0.1700 +46039TIP3 H149724 10.457 4.281 4.604 -2.2022 -1.4284 -0.1459 +46039TIP3 H249725 10.454 4.161 4.513 -0.1908 -2.0943 0.6254 +46040TIP3 OH249726 8.766 6.413 19.700 -0.4131 -0.1932 -0.0855 +46040TIP3 H149727 8.855 6.406 19.735 -1.1820 -0.4001 1.9297 +46040TIP3 H249728 8.778 6.412 19.605 1.6517 -1.2579 0.1269 +46041TIP3 OH249729 0.702 8.027 0.796 -0.0687 -0.2076 0.0099 +46041TIP3 H149730 0.687 7.955 0.735 1.7320 0.1852 -0.9775 +46041TIP3 H249731 0.728 7.984 0.878 0.6951 -0.6998 -0.4796 +46042TIP3 OH249732 9.470 8.134 0.634 0.0214 0.8572 0.0426 +46042TIP3 H149733 9.395 8.193 0.634 0.0381 0.9222 1.6098 +46042TIP3 H249734 9.539 8.183 0.679 0.5296 0.2535 -0.0632 +46043TIP3 OH249735 6.660 0.937 1.815 0.1946 -0.2886 -0.0836 +46043TIP3 H149736 6.583 0.960 1.866 0.7143 0.6953 0.2908 +46043TIP3 H249737 6.632 0.941 1.724 0.2778 2.1058 -0.0681 +46044TIP3 OH249738 1.843 7.835 1.956 -0.2255 0.1530 0.1553 +46044TIP3 H149739 1.905 7.868 2.021 0.4867 0.8410 -0.8399 +46044TIP3 H249740 1.872 7.873 1.873 -0.9048 -0.9699 -0.6356 +46045TIP3 OH249741 10.753 7.832 2.707 0.1784 -0.3662 -0.1831 +46045TIP3 H149742 10.732 7.780 2.630 -2.8596 1.0006 -0.4391 +46045TIP3 H249743 10.725 7.778 2.781 0.9899 -0.7591 -0.1502 +46046TIP3 OH249744 9.690 6.531 1.926 0.5629 0.6854 -0.2501 +46046TIP3 H149745 9.749 6.560 1.856 -0.0564 0.2742 -0.9523 +46046TIP3 H249746 9.670 6.440 1.904 -0.9655 1.0520 -0.4650 +46047TIP3 OH249747 1.054 4.171 19.699 0.3784 -0.7003 -0.5408 +46047TIP3 H149748 1.033 4.100 19.639 -0.7413 -1.8690 1.1356 +46047TIP3 H249749 1.149 4.175 19.699 0.4210 0.2775 -3.3729 +46048TIP3 OH249750 3.352 5.297 2.698 0.1249 -0.2713 -0.0944 +46048TIP3 H149751 3.293 5.317 2.626 -0.3528 0.6315 0.5330 +46048TIP3 H249752 3.310 5.335 2.775 1.8147 0.9789 0.2718 +46049TIP3 OH249753 7.479 6.117 2.613 0.4871 1.2697 0.0203 +46049TIP3 H149754 7.526 6.145 2.534 0.5343 3.9481 0.9264 +46049TIP3 H249755 7.421 6.190 2.634 -0.5077 0.0525 1.7432 +46050TIP3 OH249756 5.374 9.832 20.938 -0.3067 0.1609 0.0672 +46050TIP3 H149757 5.345 9.821 20.847 1.1347 0.6356 -0.4846 +46050TIP3 H249758 5.461 9.791 20.940 -0.5199 -0.2802 1.3757 +46051TIP3 OH249759 4.509 4.576 0.641 -0.0613 0.0390 -0.2857 +46051TIP3 H149760 4.598 4.611 0.638 0.2937 -0.8366 -0.2308 +46051TIP3 H249761 4.493 4.545 0.552 0.1755 -0.9771 0.0213 +46052TIP3 OH249762 9.139 9.208 2.118 0.1333 0.1196 -0.0455 +46052TIP3 H149763 9.172 9.207 2.208 -0.6375 1.3113 0.2805 +46052TIP3 H249764 9.088 9.127 2.110 2.1027 -1.1865 -0.2078 +46053TIP3 OH249765 10.074 4.519 1.680 -1.0315 -0.0741 -0.1058 +46053TIP3 H149766 9.981 4.497 1.676 -1.0354 0.0887 -1.3044 +46053TIP3 H249767 10.078 4.611 1.652 -0.6895 0.5365 1.8069 +46054TIP3 OH249768 4.349 8.376 22.359 -0.7724 -0.5196 -0.2274 +46054TIP3 H149769 4.336 8.371 22.454 0.3000 -2.6124 -0.1225 +46054TIP3 H249770 4.430 8.426 22.349 -0.4827 -0.9359 0.0092 +46055TIP3 OH249771 9.070 10.727 1.166 -0.2604 0.2739 -0.4384 +46055TIP3 H149772 8.996 10.712 1.108 -0.2311 -0.2744 -0.3406 +46055TIP3 H249773 9.071 10.821 1.180 0.9272 0.7226 -2.9251 +46056TIP3 OH249774 9.067 4.145 2.286 0.2406 -0.4399 -0.0532 +46056TIP3 H149775 9.033 4.089 2.356 0.8261 0.5684 1.0639 +46056TIP3 H249776 9.009 4.128 2.211 -1.8872 0.2089 1.3678 +46057TIP3 OH249777 0.532 7.987 21.727 0.0626 0.3682 -0.5863 +46057TIP3 H149778 0.443 7.962 21.752 -0.1882 2.3679 0.7931 +46057TIP3 H249779 0.588 7.920 21.766 -0.7576 -0.0843 -0.1586 +46058TIP3 OH249780 5.474 2.992 20.352 0.8074 -0.2822 -0.6827 +46058TIP3 H149781 5.467 2.924 20.419 -0.5660 0.5704 0.0828 +46058TIP3 H249782 5.468 3.074 20.401 1.8543 0.3852 -1.6528 +46059TIP3 OH249783 9.305 11.479 0.634 -0.1695 0.0885 -0.0113 +46059TIP3 H149784 9.356 11.471 0.714 0.4036 -1.0569 -0.4798 +46059TIP3 H249785 9.271 11.391 0.617 1.2163 -0.1230 -1.9951 +46060TIP3 OH249786 8.784 5.832 2.763 -0.2515 -0.2115 0.3177 +46060TIP3 H149787 8.745 5.866 2.844 1.0540 0.5459 0.6652 +46060TIP3 H249788 8.817 5.745 2.787 -1.0828 -0.5651 0.2090 +46061TIP3 OH249789 8.003 9.171 0.760 0.2286 -0.2380 -0.5642 +46061TIP3 H149790 7.997 9.228 0.683 -0.2604 1.5364 0.7180 +46061TIP3 H249791 7.948 9.096 0.738 0.7102 -0.1615 -2.2246 +46062TIP3 OH249792 11.170 8.521 22.970 0.2085 -0.2594 -0.2484 +46062TIP3 H149793 11.155 8.433 22.935 -1.2774 -0.7102 1.3598 +46062TIP3 H249794 11.134 8.579 22.903 0.1765 -0.9335 -0.8348 +46063TIP3 OH249795 9.448 0.161 1.343 0.2485 -0.3795 0.2923 +46063TIP3 H149796 9.355 0.144 1.333 0.1803 0.0995 0.0330 +46063TIP3 H249797 9.490 0.075 1.338 -0.0736 -0.4786 -0.9385 +46064TIP3 OH249798 1.836 3.591 2.417 0.2289 0.4206 -0.0115 +46064TIP3 H149799 1.806 3.500 2.409 1.2819 -0.0596 1.1467 +46064TIP3 H249800 1.789 3.637 2.348 0.3011 -1.1604 -1.1880 +46065TIP3 OH249801 5.366 8.105 0.132 -0.1817 -0.3025 -0.0519 +46065TIP3 H149802 5.271 8.098 0.145 0.0003 -0.9375 1.0519 +46065TIP3 H249803 5.402 8.027 0.174 1.0285 1.1833 1.8417 +46066TIP3 OH249804 6.252 10.004 1.164 -0.1825 -0.0489 0.4075 +46066TIP3 H149805 6.171 9.993 1.113 -0.6196 0.2120 1.0394 +46066TIP3 H249806 6.267 10.098 1.164 1.4233 -0.2262 -1.6798 +46067TIP3 OH249807 10.119 8.931 1.431 -0.3468 0.1629 -0.0992 +46067TIP3 H149808 10.207 8.928 1.392 -0.4530 2.7619 -0.7403 +46067TIP3 H249809 10.096 8.839 1.444 1.7635 -0.6635 -1.4993 +46068TIP3 OH249810 10.519 10.171 3.711 -0.1478 -0.0887 -0.7963 +46068TIP3 H149811 10.610 10.146 3.728 0.0096 -0.4034 -1.9819 +46068TIP3 H249812 10.488 10.107 3.646 -0.8955 0.6039 -1.1478 +46069TIP3 OH249813 6.827 6.958 21.053 -0.2305 0.3704 -0.1084 +46069TIP3 H149814 6.814 6.944 20.959 0.1621 -0.4879 -0.0442 +46069TIP3 H249815 6.826 6.870 21.090 2.3294 0.4574 0.3223 +46070TIP3 OH249816 9.746 4.936 19.577 0.1379 0.0826 -0.6101 +46070TIP3 H149817 9.660 4.970 19.603 -1.5713 -2.9926 -1.7299 +46070TIP3 H249818 9.748 4.946 19.482 -0.1958 -2.1609 -0.9150 +46071TIP3 OH249819 9.133 5.784 20.791 -0.4222 -0.1744 -0.2342 +46071TIP3 H149820 9.165 5.842 20.722 0.8567 -0.5342 0.0265 +46071TIP3 H249821 9.204 5.783 20.856 -0.5729 -1.7339 -0.0610 +46072TIP3 OH249822 1.547 2.956 22.155 0.4971 -0.0173 -0.0508 +46072TIP3 H149823 1.567 2.879 22.101 0.2392 -0.3218 0.2836 +46072TIP3 H249824 1.452 2.966 22.147 0.5619 0.4301 -0.3059 +46073TIP3 OH249825 1.787 0.842 21.263 -0.3865 0.3496 -0.0837 +46073TIP3 H149826 1.756 0.764 21.218 -0.7072 0.5377 -0.1933 +46073TIP3 H249827 1.877 0.855 21.231 -0.5839 0.4336 -0.6060 +46074TIP3 OH249828 6.562 7.965 4.624 -0.4202 -0.0089 -0.0362 +46074TIP3 H149829 6.570 8.010 4.708 0.0213 -1.5086 0.7752 +46074TIP3 H249830 6.543 7.874 4.648 0.7022 -0.6823 -1.5280 +46075TIP3 OH249831 8.100 10.440 21.699 -0.0271 -0.0855 -0.5309 +46075TIP3 H149832 8.091 10.530 21.732 -1.3941 -0.4612 0.2132 +46075TIP3 H249833 8.157 10.448 21.622 0.7283 1.2571 0.1403 +46076TIP3 OH249834 4.428 7.402 0.591 0.3922 0.2841 -0.6172 +46076TIP3 H149835 4.465 7.406 0.502 0.7969 0.0058 -0.4634 +46076TIP3 H249836 4.365 7.331 0.587 -0.3882 0.9819 -0.9740 +46077TIP3 OH249837 6.576 7.285 20.090 0.0102 -0.1886 0.7430 +46077TIP3 H149838 6.670 7.266 20.096 -0.2165 -1.1758 1.3575 +46077TIP3 H249839 6.534 7.199 20.094 -0.8926 0.1785 -0.3396 +46078TIP3 OH249840 6.422 7.674 23.376 -0.1272 0.6488 -0.3379 +46078TIP3 H149841 6.336 7.632 23.385 -0.6184 1.6811 -0.0783 +46078TIP3 H249842 6.484 7.609 23.411 -0.9661 0.4873 0.9037 +46079TIP3 OH249843 11.671 7.227 20.590 -0.2491 0.2869 0.2828 +46079TIP3 H149844 11.600 7.215 20.527 0.8684 3.1288 -1.7257 +46079TIP3 H249845 11.718 7.143 20.588 -2.2024 -0.8544 -0.0477 +46080TIP3 OH249846 5.175 2.887 0.658 -0.3947 -0.1269 -0.3054 +46080TIP3 H149847 5.143 2.950 0.594 -0.7754 -0.1480 -0.1344 +46080TIP3 H249848 5.225 2.823 0.606 1.7939 1.4392 -0.2737 +46081TIP3 OH249849 1.826 3.534 20.220 -0.0059 0.2018 1.0576 +46081TIP3 H149850 1.741 3.566 20.189 -0.2192 -1.0566 0.3027 +46081TIP3 H249851 1.879 3.526 20.141 0.1986 -0.8273 1.2862 +46082TIP3 OH249852 0.818 2.388 21.336 0.1093 -0.2029 0.3566 +46082TIP3 H149853 0.857 2.431 21.260 0.2981 1.1220 1.1722 +46082TIP3 H249854 0.850 2.438 21.411 0.7852 -2.1129 1.4223 +46083TIP3 OH249855 11.119 5.939 21.816 0.6570 0.1630 0.0181 +46083TIP3 H149856 11.198 5.885 21.812 1.3318 1.0480 0.9436 +46083TIP3 H249857 11.125 5.995 21.738 1.1584 0.5056 0.2971 +46084TIP3 OH249858 0.694 10.706 21.846 -0.5147 0.0127 0.2062 +46084TIP3 H149859 0.754 10.754 21.904 -1.0578 1.7772 -0.6092 +46084TIP3 H249860 0.699 10.753 21.763 -1.4143 -1.1290 -0.5164 +46085TIP3 OH249861 6.122 7.601 22.140 -0.0376 0.1441 -0.5259 +46085TIP3 H149862 6.034 7.619 22.175 -0.5362 -0.9867 -1.1546 +46085TIP3 H249863 6.144 7.515 22.174 1.5547 1.0768 0.9653 +46086TIP3 OH249864 1.085 7.971 20.537 -0.2980 0.2383 0.1688 +46086TIP3 H149865 1.030 7.911 20.587 -1.0938 0.4442 -0.4391 +46086TIP3 H249866 1.171 7.966 20.580 -0.9170 0.3310 1.4776 +46087TIP3 OH249867 3.014 9.550 20.541 0.0400 -0.0812 -0.0391 +46087TIP3 H149868 2.964 9.469 20.536 0.8095 -0.4856 -1.6977 +46087TIP3 H249869 2.954 9.613 20.582 -1.0166 -1.1333 0.0725 +46088TIP3 OH249870 5.521 0.787 20.366 -0.4186 -0.6449 0.0440 +46088TIP3 H149871 5.572 0.725 20.417 -0.9599 -2.3055 -1.3484 +46088TIP3 H249872 5.586 0.846 20.328 0.0388 0.2210 2.0452 +46089TIP3 OH249873 2.777 9.675 2.067 0.1208 0.3213 -0.1387 +46089TIP3 H149874 2.755 9.582 2.061 -1.6813 0.7340 -0.5618 +46089TIP3 H249875 2.762 9.710 1.979 1.0570 0.9711 -0.0600 +46090TIP3 OH249876 1.385 11.314 21.935 0.5349 -0.2144 0.1827 +46090TIP3 H149877 1.430 11.240 21.975 0.2416 0.2282 1.3882 +46090TIP3 H249878 1.307 11.275 21.895 0.6430 -0.6336 0.3669 +46091TIP3 OH249879 6.475 6.782 21.214 -0.5365 -0.2824 -0.0910 +46091TIP3 H149880 6.479 6.699 21.261 0.6003 -1.6138 -2.3504 +46091TIP3 H249881 6.518 6.764 21.130 -0.3849 2.5607 -0.7262 +46092TIP3 OH249882 6.163 6.646 20.128 0.3248 -0.0212 0.5820 +46092TIP3 H149883 6.169 6.741 20.131 -0.8280 0.0951 -0.4369 +46092TIP3 H249884 6.234 6.616 20.186 1.7640 1.4193 -0.3409 +46093TIP3 OH249885 11.053 1.793 0.522 -0.3248 1.1190 -0.0447 +46093TIP3 H149886 11.099 1.767 0.601 -0.1732 1.4281 -0.0284 +46093TIP3 H249887 11.095 1.875 0.495 -0.0498 0.7552 -0.7256 +46094TIP3 OH249888 9.338 11.015 0.280 0.2381 0.6603 -0.2810 +46094TIP3 H149889 9.307 11.004 0.370 0.2542 -0.3854 -0.3974 +46094TIP3 H249890 9.419 11.065 0.288 2.2009 -2.4487 0.6269 +46095TIP3 OH249891 5.696 6.134 2.638 0.7271 0.0890 -0.2420 +46095TIP3 H149892 5.749 6.088 2.574 0.3649 1.6021 -1.6883 +46095TIP3 H249893 5.606 6.114 2.613 0.4735 -2.5888 2.2839 +46096TIP3 OH249894 3.015 3.146 21.486 -0.0867 -0.2626 0.0457 +46096TIP3 H149895 2.926 3.112 21.472 -0.7226 0.4977 1.8465 +46096TIP3 H249896 3.004 3.241 21.485 0.2830 -0.1369 2.2573 +46097TIP3 OH249897 0.248 3.815 0.284 0.5500 0.4114 0.1558 +46097TIP3 H149898 0.271 3.771 0.365 1.0915 0.4349 0.0185 +46097TIP3 H249899 0.320 3.876 0.268 0.4873 0.3569 -0.3747 +46098TIP3 OH249900 2.928 6.390 2.100 0.0170 0.0776 -0.8342 +46098TIP3 H149901 2.842 6.430 2.109 0.3490 0.6857 -0.1922 +46098TIP3 H249902 2.914 6.312 2.047 -1.2980 -1.0730 1.1004 +46099TIP3 OH249903 10.903 0.042 21.507 -0.4691 -0.1633 -0.4031 +46099TIP3 H149904 10.961 0.118 21.501 0.5067 -0.9074 -0.7092 +46099TIP3 H249905 10.948 -0.018 21.567 -0.7371 -0.9014 -0.9166 +46100TIP3 OH249906 2.626 7.160 1.497 -0.4453 0.2272 -0.4006 +46100TIP3 H149907 2.552 7.151 1.436 -1.1603 -0.4841 0.5419 +46100TIP3 H249908 2.614 7.248 1.534 -1.4423 -0.2629 0.5030 +46101TIP3 OH249909 9.170 1.574 22.922 -0.3258 -0.0104 -0.4021 +46101TIP3 H149910 9.131 1.517 22.856 1.7975 -1.4905 -0.4579 +46101TIP3 H249911 9.136 1.541 23.005 -0.2002 -0.4642 -0.5269 +46102TIP3 OH249912 10.853 2.750 0.162 -0.1652 0.3256 -0.0623 +46102TIP3 H149913 10.939 2.717 0.136 0.4723 2.2610 -0.5841 +46102TIP3 H249914 10.849 2.734 0.257 -0.2607 -1.9003 -0.3898 +46103TIP3 OH249915 9.696 1.505 21.836 -0.2360 0.7125 -0.1544 +46103TIP3 H149916 9.692 1.412 21.857 0.0166 0.3265 -1.7409 +46103TIP3 H249917 9.612 1.524 21.794 -0.4596 1.3132 0.5419 +46104TIP3 OH249918 10.264 10.772 19.664 -0.1745 -0.1825 0.1096 +46104TIP3 H149919 10.342 10.824 19.686 0.4041 -0.5835 -0.9299 +46104TIP3 H249920 10.229 10.814 19.585 0.4684 -1.5047 -0.9190 +46105TIP3 OH249921 2.682 9.473 20.017 0.9631 -0.3380 -0.4622 +46105TIP3 H149922 2.595 9.483 19.978 0.6317 -2.1120 -0.2673 +46105TIP3 H249923 2.729 9.552 19.990 -0.6306 0.5693 -0.7432 +46106TIP3 OH249924 6.939 8.170 19.638 -0.1780 0.7041 0.1000 +46106TIP3 H149925 6.968 8.173 19.729 -1.9510 0.9146 0.7016 +46106TIP3 H249926 6.888 8.089 19.632 -2.1109 1.8712 -0.0084 +46107TIP3 OH249927 1.679 9.563 20.992 -0.4270 -0.1529 -0.0482 +46107TIP3 H149928 1.732 9.505 21.046 -0.1507 -0.7496 -0.9384 +46107TIP3 H249929 1.699 9.651 21.024 0.3885 -0.4385 0.2396 +46108TIP3 OH249930 3.787 5.990 19.304 0.0774 0.4144 -0.6849 +46108TIP3 H149931 3.743 5.965 19.222 -0.6019 1.0410 -0.5264 +46108TIP3 H249932 3.715 6.007 19.365 0.5590 0.9073 -0.2456 +46109TIP3 OH249933 7.221 6.151 5.390 0.7311 -0.0033 -0.1706 +46109TIP3 H149934 7.179 6.226 5.348 -0.8885 -0.0167 1.3019 +46109TIP3 H249935 7.286 6.190 5.449 1.3172 0.1236 -0.8879 +46110TIP3 OH249936 0.056 7.157 19.839 0.2166 -0.2338 0.2009 +46110TIP3 H149937 0.079 7.064 19.848 0.9502 -0.0187 0.6539 +46110TIP3 H249938 0.128 7.203 19.883 0.5625 0.6125 -1.1978 +46111TIP3 OH249939 5.972 9.440 21.792 -0.6064 0.4089 -0.5938 +46111TIP3 H149940 6.052 9.407 21.833 -1.2092 0.2203 0.4946 +46111TIP3 H249941 5.991 9.442 21.699 0.0937 -1.2801 -0.5242 +46112TIP3 OH249942 11.524 2.548 23.189 0.1333 -0.3692 0.1594 +46112TIP3 H149943 11.552 2.597 23.112 2.1105 1.0471 1.6552 +46112TIP3 H249944 11.598 2.491 23.209 0.1519 0.1051 1.5980 +46113TIP3 OH249945 5.904 0.666 0.651 0.4397 -0.0415 -0.1338 +46113TIP3 H149946 5.967 0.606 0.612 -0.3403 -0.4079 -0.8461 +46113TIP3 H249947 5.819 0.638 0.618 -0.0385 0.8837 0.2521 +46114TIP3 OH249948 4.461 3.074 3.149 -0.8398 -0.4561 -0.0755 +46114TIP3 H149949 4.373 3.107 3.165 -0.2578 0.9678 0.3318 +46114TIP3 H249950 4.512 3.151 3.126 -0.2939 -1.6034 -3.1885 +46115TIP3 OH249951 6.033 0.990 21.846 -0.0934 -0.2485 0.1727 +46115TIP3 H149952 6.088 1.001 21.769 -0.3334 0.6365 0.1075 +46115TIP3 H249953 6.093 0.991 21.920 0.2391 -2.0626 -0.0259 +46116TIP3 OH249954 1.415 5.235 2.873 -0.2263 0.1991 -0.3594 +46116TIP3 H149955 1.421 5.313 2.818 0.1629 0.6405 0.2874 +46116TIP3 H249956 1.329 5.197 2.852 -0.8098 1.2931 -0.0544 +46117TIP3 OH249957 7.854 4.965 23.095 -0.2591 -0.0252 -0.2430 +46117TIP3 H149958 7.793 5.023 23.143 2.0734 1.7864 0.7370 +46117TIP3 H249959 7.883 4.902 23.161 -0.2510 -0.2112 -0.4243 +46118TIP3 OH249960 6.004 7.936 1.956 -0.0367 0.6341 -0.5049 +46118TIP3 H149961 6.039 7.875 2.021 1.5868 -0.0163 -1.9105 +46118TIP3 H249962 5.910 7.917 1.954 0.4446 -2.0836 -1.1064 +46119TIP3 OH249963 4.168 8.834 2.943 0.2411 0.6162 -0.1372 +46119TIP3 H149964 4.119 8.813 3.022 0.2423 -0.1030 -0.3164 +46119TIP3 H249965 4.129 8.915 2.910 -2.5147 -1.1279 -1.6001 +46120TIP3 OH249966 9.718 7.714 1.518 0.5171 0.4502 0.7708 +46120TIP3 H149967 9.715 7.784 1.584 0.6017 0.9383 0.2693 +46120TIP3 H249968 9.757 7.756 1.441 0.2855 -0.0739 0.3621 +46121TIP3 OH249969 5.804 0.691 2.194 -0.6073 -0.1299 -0.3753 +46121TIP3 H149970 5.845 0.672 2.110 -1.0061 -1.5496 -0.2763 +46121TIP3 H249971 5.712 0.708 2.173 -0.4905 0.5612 -0.3345 +46122TIP3 OH249972 3.611 1.363 20.598 0.2587 -0.2798 0.0084 +46122TIP3 H149973 3.651 1.290 20.646 -0.3316 -0.9239 -0.4584 +46122TIP3 H249974 3.657 1.364 20.514 0.4080 0.0178 0.0939 +46123TIP3 OH249975 0.703 10.704 2.816 -0.5541 0.8105 -0.2036 +46123TIP3 H149976 0.774 10.656 2.772 -0.1339 -1.3986 2.6013 +46123TIP3 H249977 0.633 10.639 2.827 -0.5988 1.1929 2.3596 +46124TIP3 OH249978 6.793 1.431 3.321 -0.5509 0.1078 -0.4948 +46124TIP3 H149979 6.732 1.362 3.294 -1.3176 -0.0187 1.4226 +46124TIP3 H249980 6.740 1.510 3.327 -0.0870 0.4482 -0.7608 +46125TIP3 OH249981 5.466 5.415 1.764 -0.0400 0.0875 0.3498 +46125TIP3 H149982 5.376 5.396 1.737 -0.4333 -0.0742 1.6872 +46125TIP3 H249983 5.508 5.448 1.685 -1.2156 -0.0253 -0.3549 +46126TIP3 OH249984 4.950 0.044 1.898 -0.2216 0.1352 0.6281 +46126TIP3 H149985 4.933 -0.047 1.871 1.3466 -0.2276 0.8051 +46126TIP3 H249986 5.000 0.082 1.826 0.5141 0.3661 1.2436 +46127TIP3 OH249987 2.916 9.020 1.742 -0.0377 -0.2190 -0.7028 +46127TIP3 H149988 2.907 8.937 1.696 -1.0989 0.4451 -1.7653 +46127TIP3 H249989 2.829 9.061 1.735 0.2535 0.6632 0.4376 +46128TIP3 OH249990 0.222 9.933 0.255 -0.4877 0.3254 -0.3348 +46128TIP3 H149991 0.161 9.883 0.199 0.9434 -1.0513 -0.7231 +46128TIP3 H249992 0.224 9.884 0.337 0.1346 0.3217 -0.3506 +46129TIP3 OH249993 8.854 8.427 20.608 0.9366 -0.1450 0.3311 +46129TIP3 H149994 8.866 8.399 20.698 -0.3511 0.3266 0.6772 +46129TIP3 H249995 8.769 8.391 20.583 0.8906 0.4368 -0.4014 +46130TIP3 OH249996 2.722 7.941 2.705 -0.3104 0.4858 0.4305 +46130TIP3 H149997 2.670 8.004 2.655 -0.6648 0.7172 1.0829 +46130TIP3 H249998 2.779 7.994 2.760 0.1401 0.2333 0.2128 +46131TIP3 OH249999 1.131 11.404 20.781 0.2803 0.1590 0.0950 +46131TIP3 H150000 1.037 11.390 20.768 0.2030 0.7159 0.0418 +46131TIP3 H250001 1.136 11.472 20.848 0.6462 0.0585 0.1729 +46132TIP3 OH250002 5.476 5.682 1.582 -0.2250 -0.4431 0.0280 +46132TIP3 H150003 5.503 5.741 1.512 0.5722 -0.6282 0.1698 +46132TIP3 H250004 5.416 5.621 1.540 -0.8450 0.2850 -0.1811 +46133TIP3 OH250005 10.163 7.508 1.933 0.2461 -0.0244 0.6171 +46133TIP3 H150006 10.072 7.508 1.964 0.0172 -0.9053 0.0088 +46133TIP3 H250007 10.187 7.415 1.931 0.6835 0.0884 -0.5535 +46134TIP3 OH250008 1.279 -0.021 3.537 0.4266 0.0247 -0.1341 +46134TIP3 H150009 1.285 0.026 3.620 -0.0225 0.7358 -0.5016 +46134TIP3 H250010 1.319 0.038 3.473 1.6711 -0.9243 -0.2749 +46135TIP3 OH250011 5.106 10.293 2.484 0.6826 0.3469 -0.2801 +46135TIP3 H150012 5.173 10.310 2.550 0.2102 -0.8121 0.5338 +46135TIP3 H250013 5.134 10.211 2.443 -0.6313 -0.5558 0.5974 +46136TIP3 OH250014 11.040 7.196 21.349 -0.2133 -0.3786 -0.3917 +46136TIP3 H150015 11.125 7.241 21.351 -0.2225 -0.3477 1.4785 +46136TIP3 H250016 10.987 7.244 21.413 -1.0902 -1.4319 -0.3204 +46137TIP3 OH250017 7.858 7.677 0.158 0.1392 0.3160 0.2772 +46137TIP3 H150018 7.790 7.728 0.203 0.4188 -0.9840 2.2966 +46137TIP3 H250019 7.933 7.736 0.153 -1.2125 2.0321 -2.6139 +46138TIP3 OH250020 5.209 6.043 3.991 0.2016 -0.4367 0.0347 +46138TIP3 H150021 5.248 5.966 4.031 1.9247 1.8821 3.1831 +46138TIP3 H250022 5.281 6.086 3.945 -0.6317 -0.3322 -1.2591 +46139TIP3 OH250023 8.734 10.449 23.365 0.0356 -0.2108 -0.5365 +46139TIP3 H150024 8.672 10.408 23.304 -1.4480 2.0266 -0.6616 +46139TIP3 H250025 8.681 10.513 23.413 1.8412 0.2947 0.8882 +46140TIP3 OH250026 1.162 5.095 2.811 -0.0307 0.8207 -0.0437 +46140TIP3 H150027 1.191 5.074 2.900 0.7580 2.2414 0.0667 +46140TIP3 H250028 1.212 5.035 2.755 -1.4993 -0.9969 0.5085 +46141TIP3 OH250029 5.607 10.717 2.695 -0.1262 -0.0387 0.6313 +46141TIP3 H150030 5.586 10.810 2.695 -0.0994 -0.0329 0.5767 +46141TIP3 H250031 5.664 10.705 2.770 0.1801 0.0577 0.4156 +46142TIP3 OH250032 3.499 8.797 20.114 -0.3860 -0.3419 0.1711 +46142TIP3 H150033 3.473 8.711 20.147 -1.4756 0.4259 1.3992 +46142TIP3 H250034 3.556 8.778 20.039 -1.4461 -2.1079 -0.2291 +46143TIP3 OH250035 3.548 5.549 21.773 -0.0400 0.5153 0.3920 +46143TIP3 H150036 3.584 5.571 21.858 1.5266 0.0043 -0.1034 +46143TIP3 H250037 3.547 5.632 21.725 0.9973 0.4546 0.2427 +46144TIP3 OH250038 10.564 7.328 2.147 0.4018 -0.1978 -0.0091 +46144TIP3 H150039 10.627 7.395 2.119 -0.1829 0.4662 0.2196 +46144TIP3 H250040 10.584 7.314 2.239 -1.4435 2.0063 0.8470 +46145TIP3 OH250041 10.803 1.416 2.378 -0.5235 0.1242 -0.6402 +46145TIP3 H150042 10.741 1.344 2.386 0.1039 -0.4067 -0.5207 +46145TIP3 H250043 10.781 1.457 2.294 -0.6402 -0.4299 -0.8835 +46146TIP3 OH250044 3.343 9.860 20.690 0.1504 -0.2241 -0.0362 +46146TIP3 H150045 3.257 9.836 20.723 -0.2117 0.7707 -0.2251 +46146TIP3 H250046 3.344 9.828 20.600 -0.8533 1.5780 -0.7434 +46147TIP3 OH250047 11.249 8.227 20.408 -0.2201 -0.1842 -0.0097 +46147TIP3 H150048 11.267 8.176 20.487 2.2593 0.2934 -0.1734 +46147TIP3 H250049 11.272 8.317 20.432 -1.2202 0.2873 -0.7526 +46148TIP3 OH250050 9.790 11.247 0.093 -0.0978 0.0530 -0.8789 +46148TIP3 H150051 9.849 11.172 0.101 -1.1836 -0.9087 -1.5789 +46148TIP3 H250052 9.812 11.286 0.009 0.7409 0.7863 -0.3359 +46149TIP3 OH250053 8.256 2.097 2.784 -0.2791 -0.2297 -0.6410 +46149TIP3 H150054 8.270 2.188 2.759 -1.1412 -0.0609 -0.5388 +46149TIP3 H250055 8.253 2.049 2.702 -2.1269 0.1815 -0.8521 +46150TIP3 OH250056 4.709 10.251 4.283 -0.6268 -0.3392 -0.0568 +46150TIP3 H150057 4.642 10.194 4.246 -1.9996 0.7555 0.6295 +46150TIP3 H250058 4.763 10.276 4.209 0.0039 -2.4795 -0.3822 +46151TIP3 OH250059 6.505 2.184 22.535 0.6266 -0.2523 -0.1604 +46151TIP3 H150060 6.427 2.181 22.480 0.7880 1.8490 -0.5845 +46151TIP3 H250061 6.475 2.151 22.620 -0.2657 -1.1116 -0.7809 +46152TIP3 OH250062 7.144 10.922 1.524 0.1267 0.1906 -0.7189 +46152TIP3 H150063 7.223 10.869 1.517 0.2106 -0.0520 1.2825 +46152TIP3 H250064 7.156 10.971 1.606 -0.4485 2.4874 -1.9213 +46153TIP3 OH250065 0.776 9.461 22.569 -0.5743 0.5272 -0.4462 +46153TIP3 H150066 0.841 9.502 22.626 -1.2920 1.2885 -0.1544 +46153TIP3 H250067 0.741 9.533 22.517 -0.9483 0.0738 -0.8310 +46154TIP3 OH250068 9.924 10.926 22.126 0.0652 -0.2967 -0.0629 +46154TIP3 H150069 10.000 10.984 22.130 0.9120 -1.3183 -0.7368 +46154TIP3 H250070 9.877 10.954 22.047 0.6777 -0.7336 -0.6027 +46155TIP3 OH250071 7.647 7.797 0.908 1.0617 -0.0809 0.1709 +46155TIP3 H150072 7.576 7.744 0.873 0.6903 0.1198 0.6153 +46155TIP3 H250073 7.637 7.882 0.864 -0.0984 0.5465 1.5565 +46156TIP3 OH250074 1.298 1.836 3.929 0.1357 0.3497 0.3446 +46156TIP3 H150075 1.387 1.869 3.912 -0.7745 2.8923 0.1529 +46156TIP3 H250076 1.298 1.815 4.023 1.7346 -2.5271 -0.1913 +46157TIP3 OH250077 10.007 0.816 21.117 -1.1746 -0.4143 1.1328 +46157TIP3 H150078 10.007 0.820 21.021 -0.0001 1.4636 1.1583 +46157TIP3 H250079 9.935 0.874 21.143 -0.5406 0.2617 1.3924 +46158TIP3 OH250080 2.300 10.924 2.644 0.5773 0.1321 -0.0908 +46158TIP3 H150081 2.383 10.936 2.690 0.2662 -0.9679 0.7998 +46158TIP3 H250082 2.234 10.963 2.701 0.1751 -1.3590 0.5190 +46159TIP3 OH250083 11.170 1.733 22.646 -0.0196 -0.5730 0.4775 +46159TIP3 H150084 11.086 1.763 22.611 0.4896 1.0589 0.5582 +46159TIP3 H250085 11.234 1.792 22.607 1.0465 -1.5232 0.7584 +46160TIP3 OH250086 8.553 2.274 1.204 -0.3572 0.1023 -0.1308 +46160TIP3 H150087 8.512 2.353 1.171 -1.3726 -0.2544 0.2433 +46160TIP3 H250088 8.488 2.205 1.191 0.6468 -0.7584 -0.7887 +46161TIP3 OH250089 11.349 2.514 1.953 0.6569 0.3704 -0.1477 +46161TIP3 H150090 11.374 2.459 1.879 -1.4581 -0.1341 -0.5371 +46161TIP3 H250091 11.424 2.508 2.013 0.8247 -2.3549 -0.4864 +46162TIP3 OH250092 5.383 3.939 2.953 0.2230 0.1388 0.3256 +46162TIP3 H150093 5.389 3.913 3.045 -0.5866 0.2110 0.4106 +46162TIP3 H250094 5.289 3.950 2.937 0.2584 -0.8876 -0.7864 +46163TIP3 OH250095 0.932 9.171 20.872 0.2563 0.0462 -0.6326 +46163TIP3 H150096 0.869 9.106 20.840 0.5237 -0.3675 -0.3195 +46163TIP3 H250097 0.894 9.255 20.847 0.0081 -0.2372 -1.2202 +46164TIP3 OH250098 1.797 5.856 19.996 -0.4026 -0.6733 0.4860 +46164TIP3 H150099 1.784 5.839 19.902 1.4816 0.2327 0.0134 +46164TIP3 H250100 1.775 5.948 20.007 -1.2947 -0.9453 1.1106 +46165TIP3 OH250101 2.047 8.890 21.892 -0.0714 -0.1210 -0.2897 +46165TIP3 H150102 2.116 8.835 21.929 -0.7775 1.5689 4.1747 +46165TIP3 H250103 2.093 8.948 21.830 1.4752 -2.3990 -1.4050 +46166TIP3 OH250104 0.066 4.171 3.239 -0.0629 -0.4654 0.1494 +46166TIP3 H150105 -0.007 4.205 3.290 0.3616 -0.6225 0.8821 +46166TIP3 H250106 0.027 4.145 3.156 -0.5273 1.0593 -0.1376 +46167TIP3 OH250107 6.414 11.642 2.567 -0.6615 -0.1800 -0.0212 +46167TIP3 H150108 6.453 11.728 2.553 -2.1987 0.5824 0.1699 +46167TIP3 H250109 6.440 11.591 2.490 0.2802 0.4273 -0.1280 +46168TIP3 OH250110 7.495 3.206 19.681 -0.3518 -0.1656 -0.1755 +46168TIP3 H150111 7.536 3.158 19.609 -0.7111 0.1808 -0.6166 +46168TIP3 H250112 7.568 3.242 19.731 -0.0673 -1.3324 0.2793 +46169TIP3 OH250113 11.312 1.651 3.005 0.1456 0.6231 0.0931 +46169TIP3 H150114 11.232 1.608 3.035 -0.5264 1.5280 -0.3332 +46169TIP3 H250115 11.283 1.706 2.931 1.1875 0.8435 -0.1670 +46170TIP3 OH250116 11.035 2.135 22.241 0.7032 -0.3332 0.6352 +46170TIP3 H150117 11.113 2.187 22.221 -0.3593 1.2472 0.4677 +46170TIP3 H250118 11.012 2.093 22.158 1.0970 -0.4383 0.5764 +46171TIP3 OH250119 3.654 11.386 22.787 -0.5858 0.4037 0.1783 +46171TIP3 H150120 3.628 11.335 22.863 1.1328 -0.9078 -0.0382 +46171TIP3 H250121 3.731 11.436 22.817 1.4900 -1.7647 -1.1471 +46172TIP3 OH250122 1.646 10.912 20.656 0.2722 -0.0096 0.4169 +46172TIP3 H150123 1.591 10.900 20.579 0.9305 0.1402 -0.0785 +46172TIP3 H250124 1.653 11.007 20.666 1.6884 -0.0001 -0.4348 +46173TIP3 OH250125 10.744 10.321 0.429 -0.7182 0.2024 0.3614 +46173TIP3 H150126 10.694 10.319 0.347 -0.8103 3.0926 0.2341 +46173TIP3 H250127 10.677 10.319 0.498 -0.7485 -0.4059 0.3150 +46174TIP3 OH250128 2.994 3.727 23.553 -0.4532 -0.4298 0.5414 +46174TIP3 H150129 2.989 3.800 23.492 0.7235 0.7251 1.7755 +46174TIP3 H250130 3.070 3.676 23.524 -0.0757 -0.0482 0.8486 +46175TIP3 OH250131 11.114 5.097 23.181 0.3329 0.0488 -0.6384 +46175TIP3 H150132 11.141 5.054 23.099 -0.1566 0.6457 -1.1211 +46175TIP3 H250133 11.196 5.119 23.225 0.5969 -0.5482 -0.8241 +46176TIP3 OH250134 6.256 0.523 2.637 -0.2324 -0.5609 0.1273 +46176TIP3 H150135 6.196 0.568 2.696 -1.0916 -2.0916 0.4553 +46176TIP3 H250136 6.249 0.572 2.555 -0.9514 0.0403 0.5350 +46177TIP3 OH250137 2.605 0.602 22.042 0.5406 0.2017 -0.1066 +46177TIP3 H150138 2.514 0.583 22.065 0.1661 1.0856 -0.7817 +46177TIP3 H250139 2.624 0.542 21.969 -0.3429 1.6610 -1.6239 +46178TIP3 OH250140 5.529 2.911 1.716 -0.7260 -0.2520 -0.4713 +46178TIP3 H150141 5.526 2.854 1.639 0.1466 -3.0432 1.3915 +46178TIP3 H250142 5.566 2.855 1.785 0.1645 2.6293 1.5477 +46179TIP3 OH250143 10.404 10.441 23.426 -0.0909 1.1304 -0.1702 +46179TIP3 H150144 10.402 10.430 23.522 2.8517 1.1823 0.0009 +46179TIP3 H250145 10.433 10.356 23.393 -0.3257 1.3465 -0.9471 +46180TIP3 OH250146 0.331 8.356 22.563 0.1002 0.4778 -0.4024 +46180TIP3 H150147 0.249 8.342 22.611 -0.6783 -0.0671 -1.8446 +46180TIP3 H250148 0.394 8.381 22.631 -1.3065 1.1450 0.7139 +46181TIP3 OH250149 1.960 4.961 4.153 0.3701 -0.9616 -0.2926 +46181TIP3 H150150 2.018 5.019 4.105 -1.6683 -0.7670 -2.7089 +46181TIP3 H250151 1.897 5.020 4.196 -1.3738 -1.2420 -2.3082 +46182TIP3 OH250152 1.283 5.533 21.579 -0.3301 0.1200 -0.2127 +46182TIP3 H150153 1.266 5.476 21.654 -0.5894 -0.5378 -0.7571 +46182TIP3 H250154 1.369 5.505 21.547 0.1851 0.9991 0.3615 +46183TIP3 OH250155 9.787 1.031 3.579 0.4220 -0.0010 -0.1600 +46183TIP3 H150156 9.697 1.011 3.607 0.2948 0.2575 -0.3757 +46183TIP3 H250157 9.779 1.113 3.531 1.0061 0.8399 1.1193 +46184TIP3 OH250158 3.463 2.900 19.127 0.4502 -0.1275 -0.3611 +46184TIP3 H150159 3.478 2.813 19.089 0.2672 0.0064 -0.7406 +46184TIP3 H250160 3.426 2.952 19.056 0.6855 0.3042 -0.1759 +46185TIP3 OH250161 4.083 10.888 21.017 -0.5429 0.1562 -0.4876 +46185TIP3 H150162 4.145 10.943 20.969 -0.9790 -0.4529 -1.7926 +46185TIP3 H250163 4.122 10.800 21.015 -0.1981 0.2417 0.9659 +46186TIP3 OH250164 8.531 10.089 0.636 0.1271 -0.1803 -0.0520 +46186TIP3 H150165 8.626 10.086 0.645 0.0736 0.3265 0.7414 +46186TIP3 H250166 8.514 10.045 0.552 1.0671 -0.0759 -0.3106 +46187TIP3 OH250167 2.361 8.863 1.464 0.2434 0.0108 -0.2097 +46187TIP3 H150168 2.457 8.868 1.467 0.3877 -0.0738 -2.7393 +46187TIP3 H250169 2.335 8.936 1.407 -1.0179 -1.2191 -1.2640 +46188TIP3 OH250170 5.824 0.929 22.914 0.1005 -0.2762 0.4158 +46188TIP3 H150171 5.834 0.967 22.827 0.4765 -0.5863 0.3245 +46188TIP3 H250172 5.775 0.995 22.963 -0.3313 -0.2047 -0.0999 +46189TIP3 OH250173 2.905 6.920 2.277 -0.3454 -0.1045 0.2219 +46189TIP3 H150174 2.872 6.863 2.207 -0.1793 -0.0151 0.0714 +46189TIP3 H250175 2.878 7.008 2.251 1.3858 0.1851 -0.7264 +46190TIP3 OH250176 5.321 4.492 21.179 -0.2763 -0.0083 -0.2702 +46190TIP3 H150177 5.230 4.479 21.150 -1.5949 0.0920 3.3455 +46190TIP3 H250178 5.315 4.562 21.244 2.2740 -0.6250 0.7219 +46191TIP3 OH250179 3.071 4.580 23.420 -0.3198 0.6376 0.2345 +46191TIP3 H150180 3.001 4.645 23.430 -0.9048 -0.0241 0.5989 +46191TIP3 H250181 3.136 4.622 23.364 -0.2920 1.8502 1.1399 +46192TIP3 OH250182 7.820 0.773 0.346 0.7989 0.1735 -0.2561 +46192TIP3 H150183 7.776 0.733 0.422 2.8468 -1.1991 0.3016 +46192TIP3 H250184 7.761 0.755 0.272 -0.1144 -0.5670 0.6116 +46193TIP3 OH250185 6.687 11.154 20.571 0.0015 -0.2702 0.1249 +46193TIP3 H150186 6.693 11.168 20.477 -0.0476 0.9241 0.2932 +46193TIP3 H250187 6.752 11.086 20.590 -1.3229 -1.9701 -1.0410 +46194TIP3 OH250188 2.877 0.994 23.154 0.5179 -0.0813 0.3912 +46194TIP3 H150189 2.958 0.944 23.160 0.6156 0.0073 -0.1747 +46194TIP3 H250190 2.838 0.987 23.241 1.0920 -0.1945 0.6399 +46195TIP3 OH250191 2.257 8.034 1.789 0.6949 0.2195 -0.0992 +46195TIP3 H150192 2.274 8.020 1.882 -1.7784 -3.1772 0.0177 +46195TIP3 H250193 2.330 7.992 1.745 0.5530 -0.4827 0.3263 +46196TIP3 OH250194 6.673 7.555 21.638 -0.0036 0.5389 0.3916 +46196TIP3 H150195 6.705 7.600 21.559 1.1807 1.0788 1.1509 +46196TIP3 H250196 6.585 7.590 21.651 -1.1151 -1.1288 -1.8724 +46197TIP3 OH250197 5.898 3.467 22.660 -0.0182 -0.3714 0.5886 +46197TIP3 H150198 5.945 3.478 22.577 1.0858 -1.1696 1.0829 +46197TIP3 H250199 5.815 3.426 22.635 -0.6235 1.3401 -0.3256 +46198TIP3 OH250200 2.488 7.117 3.308 0.5841 0.0299 -0.5835 +46198TIP3 H150201 2.568 7.112 3.360 0.5653 -1.0248 -0.6337 +46198TIP3 H250202 2.474 7.028 3.276 -0.8402 0.1008 -0.2380 +46199TIP3 OH250203 11.124 4.504 2.328 -0.3057 -0.0155 -0.5783 +46199TIP3 H150204 11.030 4.516 2.310 0.0313 2.9667 -0.8680 +46199TIP3 H250205 11.154 4.591 2.353 2.2996 -1.0380 0.0755 +46200TIP3 OH250206 2.147 5.802 3.037 -0.4453 0.4251 0.3333 +46200TIP3 H150207 2.217 5.758 2.988 -0.8279 -0.8820 0.9127 +46200TIP3 H250208 2.159 5.895 3.017 0.1896 0.0501 -1.2053 +46201TIP3 OH250209 0.335 7.275 21.494 -0.0138 -0.3483 -0.3480 +46201TIP3 H150210 0.273 7.217 21.447 -0.9402 1.0308 -0.9006 +46201TIP3 H250211 0.415 7.222 21.502 -0.4646 -1.3371 -1.7763 +46202TIP3 OH250212 11.031 7.210 22.430 -0.0790 -0.4375 0.2071 +46202TIP3 H150213 11.089 7.286 22.440 -0.6013 -0.1788 1.3359 +46202TIP3 H250214 11.083 7.136 22.462 0.6519 -0.6919 -1.4471 +46203TIP3 OH250215 6.946 10.115 2.106 0.6142 0.0571 0.2017 +46203TIP3 H150216 6.879 10.141 2.043 -0.7062 0.3548 1.6575 +46203TIP3 H250217 6.991 10.041 2.065 -0.1090 0.3218 -1.1183 +46204TIP3 OH250218 3.420 1.532 0.341 0.6839 -0.2982 -0.3335 +46204TIP3 H150219 3.489 1.468 0.357 0.7014 0.0982 1.3105 +46204TIP3 H250220 3.370 1.534 0.422 0.4873 1.5266 -0.4644 +46205TIP3 OH250221 2.041 9.774 22.442 0.2652 -0.2460 -0.5806 +46205TIP3 H150222 1.977 9.845 22.446 -1.6050 -1.8890 -0.0318 +46205TIP3 H250223 2.048 9.753 22.349 -1.0592 -0.9259 -0.5503 +46206TIP3 OH250224 10.400 9.287 21.967 0.4472 -0.1997 -0.5831 +46206TIP3 H150225 10.326 9.246 21.922 -2.6259 3.4670 0.5960 +46206TIP3 H250226 10.449 9.331 21.898 0.7140 -1.4634 -1.2168 +46207TIP3 OH250227 6.475 6.568 19.558 -0.1336 0.3315 -0.2045 +46207TIP3 H150228 6.481 6.663 19.573 1.9773 -0.0139 1.6037 +46207TIP3 H250229 6.451 6.560 19.466 -1.8519 2.6105 -0.0524 +46208TIP3 OH250230 3.228 0.118 22.664 0.0094 0.5964 0.1662 +46208TIP3 H150231 3.269 0.203 22.653 1.0054 -0.1553 -2.4951 +46208TIP3 H250232 3.227 0.079 22.577 -2.0269 -1.4251 0.9715 +46209TIP3 OH250233 2.658 6.468 1.545 -0.2098 0.2402 0.7205 +46209TIP3 H150234 2.721 6.433 1.608 0.4014 0.5271 0.2744 +46209TIP3 H250235 2.583 6.496 1.598 0.3915 0.6833 1.3359 +46210TIP3 OH250236 3.467 9.997 20.378 -0.1298 0.3075 -0.1952 +46210TIP3 H150237 3.560 9.979 20.378 0.0077 0.9271 0.6580 +46210TIP3 H250238 3.459 10.082 20.422 -1.2118 -0.5026 1.2632 +46211TIP3 OH250239 0.707 7.808 0.647 -0.3510 0.1871 -0.2553 +46211TIP3 H150240 0.648 7.751 0.599 -1.1714 1.2354 -0.5317 +46211TIP3 H250241 0.781 7.752 0.671 -0.1885 -0.5061 -2.2176 +46212TIP3 OH250242 9.369 4.963 3.009 0.3958 0.5049 0.6260 +46212TIP3 H150243 9.312 4.887 3.017 -1.0787 1.3239 -1.2878 +46212TIP3 H250244 9.408 4.955 2.921 1.7956 0.9443 1.1658 +46213TIP3 OH250245 4.922 2.048 0.135 0.2830 -0.4099 0.4598 +46213TIP3 H150246 5.015 2.060 0.113 0.7982 -2.5513 1.2813 +46213TIP3 H250247 4.909 2.102 0.213 0.6409 0.4184 -0.0369 +46214TIP3 OH250248 8.333 5.088 2.240 -0.4758 -0.1854 0.0061 +46214TIP3 H150249 8.254 5.092 2.295 -0.3308 0.3333 0.1894 +46214TIP3 H250250 8.300 5.069 2.153 -1.1329 2.6605 -0.4965 +46215TIP3 OH250251 10.189 9.426 21.418 0.3550 -0.1660 -0.3547 +46215TIP3 H150252 10.251 9.372 21.368 -0.4712 -2.1506 0.6360 +46215TIP3 H250253 10.168 9.499 21.360 2.1817 -0.4458 -1.4406 +46216TIP3 OH250254 7.642 6.741 1.468 0.1058 -0.2470 -0.1925 +46216TIP3 H150255 7.673 6.663 1.423 0.1337 -1.7014 2.2049 +46216TIP3 H250256 7.720 6.777 1.509 -0.0987 0.4489 -0.3970 +46217TIP3 OH250257 5.848 9.503 20.480 -0.0497 -0.0699 -0.0279 +46217TIP3 H150258 5.793 9.504 20.402 2.5776 1.1528 -2.0555 +46217TIP3 H250259 5.930 9.543 20.451 0.9582 0.7600 3.4936 +46218TIP3 OH250260 3.117 11.434 -0.011 -0.1637 -0.2327 0.1017 +46218TIP3 H150261 3.138 11.400 0.076 1.8649 0.2451 -0.1451 +46218TIP3 H250262 3.101 11.528 0.002 -1.0126 -0.3657 0.0993 +46219TIP3 OH250263 2.225 6.906 2.319 0.2574 -1.0792 0.5977 +46219TIP3 H150264 2.252 6.930 2.230 -0.5041 -2.7857 -0.1349 +46219TIP3 H250265 2.307 6.886 2.364 0.6831 0.1979 0.4300 +46220TIP3 OH250266 9.387 6.382 2.064 0.0084 -0.0958 0.0642 +46220TIP3 H150267 9.475 6.389 2.102 0.0972 -1.5151 0.1881 +46220TIP3 H250268 9.331 6.433 2.123 0.7956 1.2026 -0.2698 +46221TIP3 OH250269 11.193 9.360 3.901 -0.5350 -0.5415 -0.6590 +46221TIP3 H150270 11.200 9.295 3.972 0.6781 -1.1479 -1.3041 +46221TIP3 H250271 11.110 9.405 3.918 -0.2139 -0.5871 1.2088 +46222TIP3 OH250272 4.029 1.957 1.221 0.6920 -0.1466 0.5792 +46222TIP3 H150273 4.117 1.947 1.185 0.3165 1.5897 -0.9254 +46222TIP3 H250274 3.976 1.988 1.148 -1.0958 -0.6985 1.5769 +46223TIP3 OH250275 6.340 9.464 2.419 0.6428 0.1879 0.0487 +46223TIP3 H150276 6.407 9.480 2.354 0.1402 -2.0667 -1.1475 +46223TIP3 H250277 6.267 9.425 2.370 -1.3352 1.9603 1.3780 +46224TIP3 OH250278 5.798 0.701 20.390 0.2805 -0.0879 -0.2846 +46224TIP3 H150279 5.831 0.741 20.309 0.1375 0.4359 -0.0858 +46224TIP3 H250280 5.848 0.619 20.397 3.3910 1.7457 1.2523 +46225TIP3 OH250281 1.385 5.128 2.058 0.5363 0.3031 0.8983 +46225TIP3 H150282 1.468 5.160 2.093 0.5247 0.3083 0.9215 +46225TIP3 H250283 1.364 5.188 1.987 2.0548 -1.4232 -1.1184 +46226TIP3 OH250284 0.839 2.821 22.724 -0.4026 -0.2393 -0.3202 +46226TIP3 H150285 0.926 2.842 22.758 0.3571 0.3680 -2.4593 +46226TIP3 H250286 0.838 2.725 22.719 -1.2598 -0.4993 2.9964 +46227TIP3 OH250287 11.257 10.455 4.243 0.3032 -0.3155 -0.3672 +46227TIP3 H150288 11.305 10.486 4.319 3.1216 -3.5189 -0.5905 +46227TIP3 H250289 11.315 10.471 4.168 -0.6653 -0.8098 -1.2575 +46228TIP3 OH250290 7.462 8.864 21.208 0.5162 -0.1667 0.2864 +46228TIP3 H150291 7.478 8.771 21.195 1.0937 -0.2007 1.1728 +46228TIP3 H250292 7.458 8.901 21.120 0.8424 -0.9352 -0.0533 +46229TIP3 OH250293 2.642 8.058 1.942 0.2514 0.3500 -0.0263 +46229TIP3 H150294 2.639 8.040 2.036 -0.2439 -0.0921 -0.1224 +46229TIP3 H250295 2.611 7.978 1.901 -2.1194 1.3654 -0.4474 +46230TIP3 OH250296 8.394 5.117 4.973 -0.1383 0.6207 -0.3649 +46230TIP3 H150297 8.485 5.111 5.002 -0.3002 -1.4391 -0.1337 +46230TIP3 H250298 8.388 5.055 4.900 -1.3715 0.6695 -0.3241 +46231TIP3 OH250299 1.748 5.402 23.478 0.3740 -0.2493 -0.2556 +46231TIP3 H150300 1.789 5.349 23.409 -0.6646 -0.4770 -0.7098 +46231TIP3 H250301 1.667 5.357 23.499 0.1942 0.3635 0.4229 +46232TIP3 OH250302 8.759 6.373 19.224 0.0256 -1.2916 -0.2100 +46232TIP3 H150303 8.690 6.340 19.282 -0.1159 -1.0887 -0.2625 +46232TIP3 H250304 8.720 6.450 19.182 0.6910 -0.4387 0.6799 +46233TIP3 OH250305 7.335 11.345 22.461 0.0076 0.3960 -0.3458 +46233TIP3 H150306 7.243 11.372 22.463 0.1288 0.7899 0.0083 +46233TIP3 H250307 7.377 11.396 22.531 0.4687 0.1236 -0.4180 +46234TIP3 OH250308 6.096 6.472 19.786 -0.4925 0.7338 -0.8414 +46234TIP3 H150309 6.036 6.405 19.752 -0.6007 0.7268 -0.6386 +46234TIP3 H250310 6.167 6.475 19.721 0.4312 -0.8454 0.0262 +46235TIP3 OH250311 0.798 2.177 23.408 -0.2524 0.2808 0.3803 +46235TIP3 H150312 0.882 2.144 23.441 0.0649 -0.4958 -1.1147 +46235TIP3 H250313 0.732 2.132 23.462 0.2556 1.6733 2.2674 +46236TIP3 OH250314 1.926 2.598 3.873 0.0293 -0.0592 -0.4346 +46236TIP3 H150315 1.864 2.597 3.945 2.6015 -0.5487 1.9769 +46236TIP3 H250316 1.961 2.688 3.872 0.2463 -0.1421 -0.8676 +46237TIP3 OH250317 4.230 0.751 2.416 0.6122 -0.2820 0.4272 +46237TIP3 H150318 4.252 0.702 2.337 2.2418 1.2380 -0.1489 +46237TIP3 H250319 4.209 0.839 2.385 0.2879 0.0768 1.6005 +46238TIP3 OH250320 11.324 0.710 20.349 -0.0366 0.1911 -0.2944 +46238TIP3 H150321 11.311 0.648 20.277 0.0531 0.3608 -0.4559 +46238TIP3 H250322 11.238 0.753 20.359 -0.3624 -0.6141 0.4340 +46239TIP3 OH250323 5.737 3.035 23.092 0.0233 0.2377 0.0587 +46239TIP3 H150324 5.647 3.037 23.060 0.4789 2.1513 -1.2839 +46239TIP3 H250325 5.782 2.977 23.031 -0.6224 -2.4274 1.9377 +46240TIP3 OH250326 4.229 10.285 23.585 -0.1111 0.0044 0.2312 +46240TIP3 H150327 4.241 10.245 23.499 1.1849 -0.9420 0.8097 +46240TIP3 H250328 4.313 10.329 23.603 -0.4955 0.5125 0.8513 +46241TIP3 OH250329 4.988 8.558 3.987 0.4461 -0.1293 0.7431 +46241TIP3 H150330 5.013 8.568 4.079 1.0298 0.0394 0.5698 +46241TIP3 H250331 5.043 8.622 3.941 -0.8391 0.8039 0.4398 +46242TIP3 OH250332 6.192 6.352 2.101 -0.1290 0.6163 -0.3851 +46242TIP3 H150333 6.171 6.425 2.042 -1.3202 0.4577 -0.1763 +46242TIP3 H250334 6.155 6.276 2.058 -2.9855 0.7877 1.5644 +46243TIP3 OH250335 4.039 1.279 21.274 0.2297 -0.3944 -0.0780 +46243TIP3 H150336 4.076 1.328 21.347 0.9274 -0.5929 -0.2875 +46243TIP3 H250337 4.006 1.198 21.313 -0.8076 0.1724 0.2500 +46244TIP3 OH250338 9.733 9.162 3.798 0.1156 0.0166 0.0347 +46244TIP3 H150339 9.735 9.070 3.772 -1.8844 -0.6400 1.9020 +46244TIP3 H250340 9.796 9.167 3.871 -0.1262 0.0168 0.2437 +46245TIP3 OH250341 5.993 4.318 22.155 -0.0542 -0.1107 -0.2194 +46245TIP3 H150342 5.952 4.317 22.242 0.9070 -1.9407 0.2489 +46245TIP3 H250343 6.054 4.392 22.159 -1.3020 0.9626 -0.0109 +46246TIP3 OH250344 8.285 5.878 3.726 -0.1303 0.1932 -0.1340 +46246TIP3 H150345 8.321 5.892 3.814 -0.1905 -1.0089 0.1022 +46246TIP3 H250346 8.314 5.954 3.676 1.1279 0.1979 0.5580 +46247TIP3 OH250347 10.699 3.784 20.470 0.1825 0.1225 -0.3657 +46247TIP3 H150348 10.763 3.838 20.422 1.5401 1.2728 2.5194 +46247TIP3 H250349 10.638 3.847 20.507 -0.2252 -0.6150 0.2438 +46248TIP3 OH250350 10.118 8.611 22.149 -0.3910 0.1345 0.3475 +46248TIP3 H150351 10.039 8.665 22.151 -0.4946 -0.0401 1.3336 +46248TIP3 H250352 10.190 8.672 22.159 -0.3408 0.3790 -1.3018 +46249TIP3 OH250353 11.000 9.795 3.563 0.0345 -0.4071 -0.6248 +46249TIP3 H150354 10.909 9.820 3.549 -0.5008 -3.0119 -2.4849 +46249TIP3 H250355 11.005 9.773 3.656 -1.4437 -0.9921 -0.6636 +46250TIP3 OH250356 8.244 0.225 2.562 0.1780 0.2356 -0.3691 +46250TIP3 H150357 8.238 0.197 2.653 0.1211 -0.5698 -0.6161 +46250TIP3 H250358 8.299 0.159 2.519 0.5836 0.8516 -0.8232 +46251TIP3 OH250359 8.462 11.038 18.438 -0.0452 -0.3923 0.3961 +46251TIP3 H150360 8.416 10.973 18.491 -0.9915 -0.9155 -0.9849 +46251TIP3 H250361 8.549 11.045 18.477 0.5448 -3.4361 -0.1189 +46252TIP3 OH250362 4.556 2.475 21.549 0.1173 0.3819 -0.2036 +46252TIP3 H150363 4.490 2.450 21.613 -0.3298 -0.1660 -0.8633 +46252TIP3 H250364 4.599 2.552 21.587 -0.5362 0.4199 0.4753 +46253TIP3 OH250365 3.322 9.454 2.635 0.2905 0.1751 0.1926 +46253TIP3 H150366 3.350 9.382 2.579 0.9178 1.6838 -1.5693 +46253TIP3 H250367 3.226 9.448 2.637 0.3033 -0.3368 -0.4475 +46254TIP3 OH250368 7.161 9.701 21.140 0.2158 -0.0034 -0.2692 +46254TIP3 H150369 7.185 9.781 21.187 -0.7902 0.1456 0.0135 +46254TIP3 H250370 7.138 9.638 21.208 -1.0617 0.1538 -0.5359 +46255TIP3 OH250371 6.491 4.461 2.409 0.4264 -0.2272 -0.1297 +46255TIP3 H150372 6.446 4.546 2.403 -0.0536 -0.4841 -0.2074 +46255TIP3 H250373 6.503 4.435 2.318 -0.1145 -0.6007 -0.0969 +46256TIP3 OH250374 0.924 5.822 0.489 0.3609 -0.3552 0.1443 +46256TIP3 H150375 0.843 5.858 0.453 0.2818 -0.9535 -0.2917 +46256TIP3 H250376 0.986 5.827 0.417 0.1052 -1.8792 -0.2163 +46257TIP3 OH250377 0.534 8.735 19.516 -0.0580 0.4370 -0.7573 +46257TIP3 H150378 0.441 8.740 19.534 -0.2699 1.7298 -1.9840 +46257TIP3 H250379 0.565 8.825 19.527 1.0029 0.0546 -0.5332 +46258TIP3 OH250380 8.617 3.488 1.658 0.2110 -0.4947 -0.3075 +46258TIP3 H150381 8.582 3.566 1.699 3.1195 0.1573 1.1880 +46258TIP3 H250382 8.619 3.422 1.728 0.5220 -0.9710 -0.7528 +46259TIP3 OH250383 5.929 8.544 4.018 0.1469 -0.4152 0.3959 +46259TIP3 H150384 5.914 8.461 3.972 -0.3533 -1.6454 2.6049 +46259TIP3 H250385 5.958 8.517 4.106 0.6704 1.7768 0.9465 +46260TIP3 OH250386 5.407 6.808 23.165 0.0053 -0.2521 -0.0725 +46260TIP3 H150387 5.483 6.819 23.222 -0.8259 1.3494 0.8055 +46260TIP3 H250388 5.432 6.850 23.083 -0.0717 0.7328 0.3861 +46261TIP3 OH250389 2.210 6.496 0.684 -0.1086 -0.2876 -0.5340 +46261TIP3 H150390 2.170 6.483 0.598 -0.4408 0.9421 -0.5803 +46261TIP3 H250391 2.149 6.553 0.731 0.2242 -0.6883 0.4079 +46262TIP3 OH250392 8.054 3.288 20.969 -0.0510 0.5394 -0.0613 +46262TIP3 H150393 8.135 3.238 20.963 -1.0188 -1.1078 -0.0509 +46262TIP3 H250394 8.042 3.303 21.062 -0.1650 0.0423 0.0098 +46263TIP3 OH250395 1.100 0.827 21.824 -0.3965 -0.4607 -0.0768 +46263TIP3 H150396 1.189 0.859 21.814 -0.5760 -0.2603 -1.1097 +46263TIP3 H250397 1.050 0.902 21.857 -0.7383 0.2705 -2.1253 +46264TIP3 OH250398 5.233 6.905 0.493 -0.4022 0.9811 -0.6017 +46264TIP3 H150399 5.321 6.868 0.490 -0.0439 1.6126 1.0932 +46264TIP3 H250400 5.202 6.887 0.581 -2.0532 0.6347 -1.2186 +46265TIP3 OH250401 9.875 8.001 20.452 -0.2194 -0.5327 0.0384 +46265TIP3 H150402 9.835 7.953 20.379 -0.1308 0.2330 -0.5275 +46265TIP3 H250403 9.968 8.005 20.430 -0.1687 -0.4299 0.2730 +46266TIP3 OH250404 8.136 7.190 1.001 0.3515 0.1887 -0.1433 +46266TIP3 H150405 8.090 7.193 0.917 -1.9240 -2.5020 0.8402 +46266TIP3 H250406 8.085 7.248 1.057 -0.0029 -0.3723 0.1279 +46267TIP3 OH250407 4.890 10.559 1.171 -0.7663 -0.5811 0.0404 +46267TIP3 H150408 4.963 10.517 1.126 -0.4666 0.2563 -0.2779 +46267TIP3 H250409 4.913 10.555 1.264 0.4144 0.9879 -0.1577 +46268TIP3 OH250410 1.955 0.547 23.301 0.4163 0.5427 -0.2547 +46268TIP3 H150411 1.900 0.529 23.377 -2.4582 2.1449 -1.7604 +46268TIP3 H250412 1.973 0.462 23.263 0.5509 -0.1504 1.2701 +46269TIP3 OH250413 2.107 8.766 22.232 0.0145 0.2504 0.4910 +46269TIP3 H150414 2.108 8.855 22.268 -1.8806 0.6453 -0.3251 +46269TIP3 H250415 2.171 8.768 22.160 0.3247 0.7972 0.7777 +46270TIP3 OH250416 5.056 8.958 3.003 -0.6768 0.6645 -0.4605 +46270TIP3 H150417 5.143 8.941 2.967 -0.0926 0.9557 0.7496 +46270TIP3 H250418 5.066 9.039 3.052 -1.2374 -0.0710 0.9371 +46271TIP3 OH250419 11.123 1.253 20.419 0.2822 0.4245 0.0277 +46271TIP3 H150420 11.155 1.198 20.490 0.6405 -0.0293 -0.4707 +46271TIP3 H250421 11.028 1.242 20.421 0.3456 -0.1828 -0.0277 +46272TIP3 OH250422 3.239 5.098 1.803 -0.3730 0.1041 -0.0069 +46272TIP3 H150423 3.189 5.034 1.855 -0.4005 0.5619 0.5375 +46272TIP3 H250424 3.192 5.102 1.719 -0.1996 -0.8044 -0.1546 +46273TIP3 OH250425 2.214 1.835 20.898 -0.3582 -0.0888 0.1217 +46273TIP3 H150426 2.191 1.764 20.958 0.6890 -0.4525 0.1163 +46273TIP3 H250427 2.279 1.886 20.946 0.0595 -0.0435 -0.4882 +46274TIP3 OH250428 5.117 0.024 18.968 -0.2375 0.1546 -0.7949 +46274TIP3 H150429 5.152 0.050 18.883 0.5456 1.1268 -0.1933 +46274TIP3 H250430 5.171 0.070 19.032 1.2176 -2.9049 0.3775 +46275TIP3 OH250431 0.627 2.472 22.516 -0.0427 -0.5528 0.0716 +46275TIP3 H150432 0.657 2.546 22.569 -0.4471 -0.2185 -0.1614 +46275TIP3 H250433 0.663 2.395 22.560 -1.4752 -0.4040 1.6158 +46276TIP3 OH250434 11.388 6.717 2.724 0.5245 0.2258 -0.0472 +46276TIP3 H150435 11.355 6.660 2.655 2.3914 -0.5236 -0.3758 +46276TIP3 H250436 11.453 6.664 2.770 1.2533 1.6022 0.5751 +46277TIP3 OH250437 1.011 10.962 21.637 -1.1661 -0.3296 -0.0527 +46277TIP3 H150438 0.917 10.973 21.626 -0.9730 0.5640 -0.9621 +46277TIP3 H250439 1.048 10.982 21.551 -0.1812 -1.2445 0.1283 +46278TIP3 OH250440 2.944 8.569 20.011 -0.0206 0.3276 -0.4411 +46278TIP3 H150441 3.004 8.554 20.085 0.5541 0.0548 -0.9610 +46278TIP3 H250442 2.857 8.558 20.049 0.2748 0.0025 0.1613 +46279TIP3 OH250443 6.952 1.719 19.247 0.1490 0.6272 0.1261 +46279TIP3 H150444 6.977 1.648 19.187 -0.3980 0.7182 -0.2121 +46279TIP3 H250445 6.863 1.742 19.221 0.3223 1.4423 0.2312 +46280TIP3 OH250446 9.511 6.380 20.701 0.2170 -0.0048 0.6301 +46280TIP3 H150447 9.486 6.388 20.609 0.8735 -2.2884 0.1789 +46280TIP3 H250448 9.593 6.429 20.708 0.5619 -0.4385 -0.2011 +46281TIP3 OH250449 5.256 8.631 22.954 0.1822 -0.0386 -0.4235 +46281TIP3 H150450 5.296 8.582 23.026 -1.5980 0.2458 0.8412 +46281TIP3 H250451 5.212 8.565 22.901 0.2819 -0.1022 -0.4274 +46282TIP3 OH250452 4.789 10.292 1.394 0.0592 0.6112 -0.1120 +46282TIP3 H150453 4.769 10.288 1.488 -0.4983 -2.4678 -0.2492 +46282TIP3 H250454 4.735 10.364 1.361 0.8120 2.2518 1.9806 +46283TIP3 OH250455 0.571 10.241 20.656 -0.5963 -0.1243 0.5903 +46283TIP3 H150456 0.549 10.195 20.737 0.7742 -1.7300 0.1109 +46283TIP3 H250457 0.565 10.175 20.588 -1.6115 1.1736 -0.6528 +46284TIP3 OH250458 6.093 0.860 21.277 -0.0563 -0.1389 -0.4377 +46284TIP3 H150459 6.019 0.915 21.302 -0.1319 0.0695 -1.0874 +46284TIP3 H250460 6.129 0.828 21.359 -0.6840 0.0065 -0.1071 +46285TIP3 OH250461 10.012 5.858 2.066 -0.1485 0.1216 0.6963 +46285TIP3 H150462 10.086 5.800 2.085 0.6196 0.5957 -0.6714 +46285TIP3 H250463 10.011 5.864 1.970 -1.3830 0.8688 0.7366 +46286TIP3 OH250464 5.085 7.143 3.012 -0.4503 -0.2258 0.5936 +46286TIP3 H150465 5.101 7.154 3.106 -0.2020 2.1414 0.3510 +46286TIP3 H250466 5.000 7.100 3.007 0.4169 -2.2528 1.8609 +46287TIP3 OH250467 10.852 3.971 20.362 -0.9873 0.2923 0.0775 +46287TIP3 H150468 10.834 4.032 20.291 0.7533 1.6394 0.7102 +46287TIP3 H250469 10.867 4.026 20.438 0.6431 -0.8879 0.6857 +46288TIP3 OH250470 9.710 3.754 0.746 -0.1482 0.3106 -0.1614 +46288TIP3 H150471 9.649 3.700 0.796 1.4853 -0.6313 0.8852 +46288TIP3 H250472 9.767 3.691 0.701 -0.7723 1.1470 -2.2821 +46289TIP3 OH250473 7.363 3.743 20.587 0.1162 0.4783 -0.8453 +46289TIP3 H150474 7.320 3.794 20.518 0.0754 0.9622 -0.4662 +46289TIP3 H250475 7.312 3.662 20.591 -1.0704 1.2217 -0.0983 +46290TIP3 OH250476 11.626 6.543 22.638 0.0144 0.1430 0.3075 +46290TIP3 H150477 11.553 6.541 22.700 1.5402 -0.8003 2.1961 +46290TIP3 H250478 11.680 6.468 22.662 1.2063 0.3397 -1.5563 +46291TIP3 OH250479 3.413 3.085 2.027 -0.2872 0.6811 -0.4461 +46291TIP3 H150480 3.495 3.134 2.016 0.3026 -0.2841 -0.4631 +46291TIP3 H250481 3.437 3.012 2.084 -0.5668 -0.9435 -2.3425 +46292TIP3 OH250482 11.451 7.438 21.600 -0.0432 -0.4237 0.2833 +46292TIP3 H150483 11.431 7.368 21.538 0.5902 -1.3568 1.0992 +46292TIP3 H250484 11.546 7.441 21.603 -0.0290 1.3089 -0.6186 +46293TIP3 OH250485 5.222 6.310 0.779 -0.0577 0.5882 0.7526 +46293TIP3 H150486 5.234 6.251 0.705 0.6130 0.6941 0.7694 +46293TIP3 H250487 5.280 6.275 0.847 -2.4884 -0.9927 2.1555 +46294TIP3 OH250488 3.886 10.065 22.256 0.4694 0.4103 -0.0936 +46294TIP3 H150489 3.896 10.068 22.161 0.0428 -3.0606 -0.3854 +46294TIP3 H250490 3.975 10.051 22.289 0.4135 -0.1034 -0.1510 +46295TIP3 OH250491 11.461 0.535 22.674 0.3370 -0.6725 0.3101 +46295TIP3 H150492 11.540 0.492 22.642 -0.6475 -1.1427 -1.6577 +46295TIP3 H250493 11.444 0.604 22.611 0.2041 0.6984 1.7754 +46296TIP3 OH250494 10.182 4.684 1.294 0.2124 0.1807 -0.1054 +46296TIP3 H150495 10.218 4.748 1.355 0.5041 -0.7874 0.7871 +46296TIP3 H250496 10.135 4.735 1.229 -1.5499 1.2186 1.8679 +46297TIP3 OH250497 3.286 8.699 19.565 -0.0956 -0.1455 0.0737 +46297TIP3 H150498 3.338 8.619 19.556 -1.0137 -1.0326 2.1220 +46297TIP3 H250499 3.217 8.690 19.499 0.1079 -0.8031 -0.0557 +46298TIP3 OH250500 1.962 9.956 20.599 0.1792 0.1680 -0.1757 +46298TIP3 H150501 2.002 9.916 20.676 2.1274 1.5395 -0.3906 +46298TIP3 H250502 1.915 10.032 20.633 1.5438 1.1292 -0.3214 +46299TIP3 OH250503 8.585 9.167 2.457 -0.2776 0.5815 -0.2140 +46299TIP3 H150504 8.605 9.246 2.507 0.9034 -0.4692 1.0287 +46299TIP3 H250505 8.494 9.147 2.479 -0.2723 1.0490 0.2509 +46300TIP3 OH250506 7.069 2.786 21.845 0.2267 0.1573 -0.1797 +46300TIP3 H150507 7.036 2.800 21.756 -0.8014 -0.6704 0.0411 +46300TIP3 H250508 7.025 2.853 21.898 0.7528 0.5791 -0.2725 +46301TIP3 OH250509 5.204 9.708 1.620 -0.4131 -0.1985 0.4981 +46301TIP3 H150510 5.293 9.723 1.588 -0.5548 0.2232 0.3061 +46301TIP3 H250511 5.196 9.612 1.623 -0.2199 -0.2402 -0.2129 +46302TIP3 OH250512 10.436 3.801 20.612 -0.3569 0.0810 0.5230 +46302TIP3 H150513 10.468 3.818 20.700 0.0809 -0.9828 0.5770 +46302TIP3 H250514 10.364 3.740 20.623 -0.1076 -0.2929 0.1256 +46303TIP3 OH250515 2.072 8.537 19.789 -0.2999 0.6119 -0.1787 +46303TIP3 H150516 2.045 8.447 19.808 1.0895 -0.1168 -1.4561 +46303TIP3 H250517 2.090 8.537 19.695 1.8712 1.6260 0.1809 +46304TIP3 OH250518 8.639 5.783 23.095 0.0257 -0.4335 -0.1415 +46304TIP3 H150519 8.570 5.782 23.161 -1.8051 0.5290 -1.8970 +46304TIP3 H250520 8.721 5.792 23.144 -1.1906 -0.5068 1.9823 +46305TIP3 OH250521 7.106 5.904 21.273 0.3359 -0.2982 0.9171 +46305TIP3 H150522 7.011 5.902 21.263 0.4739 -2.9849 -0.7412 +46305TIP3 H250523 7.132 5.990 21.240 -1.3142 -0.6474 -1.5442 +46306TIP3 OH250524 10.954 11.187 2.223 0.0598 -0.4663 0.2013 +46306TIP3 H150525 10.956 11.125 2.150 -1.3843 -0.0885 -0.1932 +46306TIP3 H250526 11.045 11.192 2.253 0.3773 -1.9781 -0.4184 +46307TIP3 OH250527 4.278 1.421 22.698 -0.4858 -0.3802 -0.4672 +46307TIP3 H150528 4.338 1.458 22.763 -1.0872 1.6963 -1.0159 +46307TIP3 H250529 4.193 1.422 22.741 -0.8940 1.0397 -1.2589 +46308TIP3 OH250530 1.368 10.224 2.515 0.3578 -0.1810 -0.3392 +46308TIP3 H150531 1.426 10.246 2.442 0.7448 0.1876 0.0724 +46308TIP3 H250532 1.418 10.245 2.593 -0.2804 0.0086 0.0307 +46309TIP3 OH250533 10.616 0.230 2.344 -0.6862 1.0521 -0.5842 +46309TIP3 H150534 10.666 0.241 2.263 -0.9184 -2.5169 -1.4057 +46309TIP3 H250535 10.540 0.177 2.317 -1.6583 1.1716 1.7067 +46310TIP3 OH250536 10.301 4.619 22.716 -0.0293 0.1128 0.0975 +46310TIP3 H150537 10.333 4.691 22.662 1.0724 -0.2504 0.2536 +46310TIP3 H250538 10.319 4.646 22.806 -0.9744 0.2892 0.2449 +46311TIP3 OH250539 11.528 3.888 20.616 0.2211 -0.0946 0.2896 +46311TIP3 H150540 11.514 3.982 20.627 1.4915 -0.0450 1.9408 +46311TIP3 H250541 11.574 3.880 20.533 1.8684 0.9898 1.0293 +46312TIP3 OH250542 5.307 -0.007 22.476 0.3039 0.2697 -0.0392 +46312TIP3 H150543 5.264 0.064 22.430 -0.0506 0.2442 0.2486 +46312TIP3 H250544 5.265 -0.009 22.562 0.1562 -0.4327 -0.1232 +46313TIP3 OH250545 3.457 4.955 3.067 0.5314 0.3466 0.4443 +46313TIP3 H150546 3.493 4.868 3.048 1.1921 0.4937 0.9767 +46313TIP3 H250547 3.370 4.954 3.028 0.7310 -0.3773 0.0012 +46314TIP3 OH250548 4.949 7.647 1.420 -0.1872 -0.0446 -1.0146 +46314TIP3 H150549 4.996 7.686 1.493 -0.5540 -1.3828 -0.0299 +46314TIP3 H250550 4.912 7.566 1.455 -0.4654 -0.6732 -2.6492 +46315TIP3 OH250551 3.122 4.453 1.103 0.6114 -0.5354 0.0153 +46315TIP3 H150552 3.056 4.493 1.159 0.3321 -0.1563 -0.5697 +46315TIP3 H250553 3.074 4.428 1.024 1.0612 -0.7566 -0.1902 +46316TIP3 OH250554 0.962 8.208 4.049 0.0144 -0.2640 -0.6078 +46316TIP3 H150555 0.965 8.128 3.997 0.1229 -0.2007 -0.6997 +46316TIP3 H250556 1.053 8.224 4.075 0.2169 0.6023 -1.7754 +46317TIP3 OH250557 10.199 9.990 20.682 -0.1847 -0.3374 0.2442 +46317TIP3 H150558 10.164 10.022 20.765 0.7957 -0.2813 0.6526 +46317TIP3 H250559 10.233 9.902 20.703 0.8584 0.0212 0.1372 +46318TIP3 OH250560 10.257 5.703 2.138 -0.2879 0.0859 0.4039 +46318TIP3 H150561 10.304 5.723 2.218 1.2717 0.6776 -0.6088 +46318TIP3 H250562 10.319 5.723 2.068 -0.8934 -2.2821 -0.9226 +46319TIP3 OH250563 2.911 9.846 19.605 0.3011 -0.1137 0.0689 +46319TIP3 H150564 2.981 9.801 19.558 1.3692 0.9339 0.5871 +46319TIP3 H250565 2.897 9.927 19.556 -0.6731 -0.3808 -0.1155 +46320TIP3 OH250566 1.125 8.144 20.976 0.1635 -0.0579 0.3304 +46320TIP3 H150567 1.093 8.197 20.903 1.3762 -0.5718 -0.6040 +46320TIP3 H250568 1.046 8.121 21.024 -0.7024 0.1218 -0.9422 +46321TIP3 OH250569 1.431 3.754 3.776 -0.1418 -0.0420 -0.6628 +46321TIP3 H150570 1.508 3.717 3.732 -0.4467 -0.9397 -0.4698 +46321TIP3 H250571 1.438 3.725 3.867 -0.5349 0.1430 -0.5679 +46322TIP3 OH250572 8.279 4.232 23.555 0.0772 0.0901 0.3588 +46322TIP3 H150573 8.355 4.183 23.521 0.0830 0.1078 0.3451 +46322TIP3 H250574 8.258 4.294 23.485 -0.0315 -0.0037 0.3094 +46323TIP3 OH250575 0.582 9.979 2.911 0.4109 -0.3124 -0.1552 +46323TIP3 H150576 0.667 10.008 2.945 0.0496 0.0295 0.4680 +46323TIP3 H250577 0.585 10.001 2.818 0.6140 0.6296 0.0632 +46324TIP3 OH250578 5.063 6.990 5.198 0.0671 -0.7164 -0.1979 +46324TIP3 H150579 5.092 6.925 5.133 -0.4761 -1.1724 0.0024 +46324TIP3 H250580 4.977 6.958 5.226 -0.4370 0.3703 -0.4701 +46325TIP3 OH250581 2.808 6.511 23.415 0.8040 0.1807 0.3030 +46325TIP3 H150582 2.828 6.454 23.490 2.1468 -0.4661 -0.5114 +46325TIP3 H250583 2.732 6.562 23.444 -0.6209 -2.1635 1.0011 +46326TIP3 OH250584 10.586 10.320 0.647 -0.5499 -0.0461 -0.3522 +46326TIP3 H150585 10.547 10.301 0.732 -1.4111 -1.3570 -1.0037 +46326TIP3 H250586 10.545 10.402 0.619 -0.5552 0.1802 0.3125 +46327TIP3 OH250587 7.355 5.260 5.221 -0.5142 -0.4453 0.4535 +46327TIP3 H150588 7.286 5.208 5.263 2.0555 -3.5510 1.2625 +46327TIP3 H250589 7.418 5.276 5.291 1.2232 -0.8154 -0.9650 +46328TIP3 OH250590 7.679 5.525 20.720 0.8905 0.2166 0.2837 +46328TIP3 H150591 7.754 5.468 20.734 1.3030 0.6614 -0.0732 +46328TIP3 H250592 7.717 5.607 20.688 0.3445 0.8033 1.0913 +46329TIP3 OH250593 2.075 11.564 19.635 -0.2123 -0.5641 -0.8134 +46329TIP3 H150594 2.052 11.656 19.620 1.2853 0.4226 2.1458 +46329TIP3 H250595 1.992 11.522 19.657 -0.7122 0.3992 -0.7946 +46330TIP3 OH250596 4.306 0.907 21.880 -0.1086 0.4477 0.1033 +46330TIP3 H150597 4.353 0.846 21.823 1.8819 0.5620 1.5050 +46330TIP3 H250598 4.216 0.875 21.881 0.5915 -1.6716 -0.2454 +46331TIP3 OH250599 10.848 6.810 0.253 -0.4961 -1.1407 -0.2681 +46331TIP3 H150600 10.780 6.827 0.319 -0.3034 -2.6813 0.3642 +46331TIP3 H250601 10.841 6.883 0.192 -1.6449 -0.4299 0.6762 +46332TIP3 OH250602 3.667 4.224 19.859 0.0283 -0.4332 -0.2395 +46332TIP3 H150603 3.663 4.173 19.778 -0.8055 -0.3980 -0.2286 +46332TIP3 H250604 3.759 4.250 19.866 0.1831 -0.7472 -0.9782 +46333TIP3 OH250605 9.352 9.221 21.857 0.0040 -0.3536 -0.2245 +46333TIP3 H150606 9.368 9.209 21.950 3.0462 -0.9486 -0.7016 +46333TIP3 H250607 9.322 9.136 21.825 -1.7677 0.0544 0.2973 +46334TIP3 OH250608 3.791 6.941 20.239 0.1680 0.5181 0.3798 +46334TIP3 H150609 3.801 7.006 20.309 -1.4509 0.4402 0.7330 +46334TIP3 H250610 3.822 6.986 20.160 -0.9005 1.7503 0.6168 +46335TIP3 OH250611 4.241 4.647 21.623 0.1049 0.3711 -0.1169 +46335TIP3 H150612 4.335 4.633 21.617 0.3189 0.7439 1.9450 +46335TIP3 H250613 4.217 4.684 21.538 1.0320 -3.6646 -2.4305 +46336TIP3 OH250614 7.613 1.985 0.073 0.2187 0.2407 0.4241 +46336TIP3 H150615 7.532 1.934 0.079 0.5416 -0.2782 0.4309 +46336TIP3 H250616 7.629 1.992 -0.021 1.0803 -1.1467 0.4376 +46337TIP3 OH250617 7.973 2.175 3.996 -0.6857 -0.1762 0.1159 +46337TIP3 H150618 7.938 2.100 3.948 0.0017 -1.2264 1.2452 +46337TIP3 H250619 8.064 2.182 3.968 -0.6481 0.0385 0.2860 +46338TIP3 OH250620 6.083 11.481 3.284 -0.1938 0.1407 0.0907 +46338TIP3 H150621 6.148 11.416 3.255 -0.4549 0.5563 -1.5183 +46338TIP3 H250622 6.135 11.554 3.318 0.2049 0.4397 -1.1146 +46339TIP3 OH250623 4.647 3.172 0.053 0.2051 -0.0209 -0.3608 +46339TIP3 H150624 4.631 3.082 0.082 3.6068 -0.7976 -0.4823 +46339TIP3 H250625 4.742 3.181 0.055 0.0076 3.4740 -0.7833 +46340TIP3 OH250626 4.055 10.342 2.999 0.1087 -0.1022 -0.2251 +46340TIP3 H150627 4.013 10.260 2.974 0.2122 -0.7681 1.6401 +46340TIP3 H250628 4.006 10.410 2.952 -2.9176 -0.8709 1.5610 +46341TIP3 OH250629 7.229 8.774 1.417 -0.6181 -0.6064 -0.0709 +46341TIP3 H150630 7.296 8.762 1.484 -0.9886 3.2854 1.2432 +46341TIP3 H250631 7.277 8.769 1.334 2.0859 4.0494 0.8163 +46342TIP3 OH250632 11.310 0.788 0.512 0.0267 -0.3376 -0.0055 +46342TIP3 H150633 11.312 0.738 0.430 -0.5727 1.1207 -0.9539 +46342TIP3 H250634 11.244 0.743 0.566 -0.1103 -0.8797 -0.6115 +46343TIP3 OH250635 0.075 10.356 21.717 0.7605 -0.3108 -0.3583 +46343TIP3 H150636 0.156 10.387 21.677 -0.4252 2.6643 -0.7086 +46343TIP3 H250637 0.070 10.402 21.800 -1.4721 1.2025 -1.2273 +46344TIP3 OH250638 5.517 3.310 0.839 0.1676 0.4151 -0.4273 +46344TIP3 H150639 5.592 3.277 0.789 -0.2075 -0.9478 -0.1401 +46344TIP3 H250640 5.508 3.248 0.911 -2.0076 -0.2174 -1.1594 +46345TIP3 OH250641 0.581 3.892 21.050 -0.5438 0.4696 0.1619 +46345TIP3 H150642 0.496 3.857 21.023 -0.0515 -0.2907 -0.4522 +46345TIP3 H250643 0.630 3.816 21.081 -0.2198 0.9634 0.8769 +46346TIP3 OH250644 0.504 10.484 21.811 0.1784 -0.1134 0.2230 +46346TIP3 H150645 0.562 10.541 21.862 -0.6319 0.9870 -0.0418 +46346TIP3 H250646 0.422 10.484 21.859 0.3285 -1.5557 0.5222 +46347TIP3 OH250647 3.953 6.614 20.141 -0.1218 0.2728 -0.1612 +46347TIP3 H150648 3.923 6.568 20.219 1.4842 1.4297 1.2382 +46347TIP3 H250649 4.003 6.689 20.176 -0.5351 1.6398 -2.3062 +46348TIP3 OH250650 2.638 8.331 0.975 0.0153 0.5401 0.0078 +46348TIP3 H150651 2.691 8.251 0.980 -1.0674 -0.1902 0.0376 +46348TIP3 H250652 2.661 8.369 0.890 1.3509 0.7969 0.4620 +46349TIP3 OH250653 8.425 11.134 20.634 0.1694 -0.7393 0.0748 +46349TIP3 H150654 8.513 11.156 20.604 -0.3301 2.3399 0.5486 +46349TIP3 H250655 8.427 11.148 20.728 -1.1511 0.7870 -0.0788 +46350TIP3 OH250656 8.642 1.757 21.954 0.0729 0.2535 0.3391 +46350TIP3 H150657 8.640 1.849 21.983 -0.8840 0.0840 0.8764 +46350TIP3 H250658 8.694 1.712 22.020 0.6753 0.4255 -0.0098 +46351TIP3 OH250659 9.301 11.444 0.203 0.3618 0.4173 0.0655 +46351TIP3 H150660 9.228 11.392 0.236 0.0299 1.3455 0.8595 +46351TIP3 H250661 9.373 11.382 0.194 -0.9228 -0.8665 -2.2841 +46352TIP3 OH250662 6.093 1.633 22.639 -0.6916 -0.0015 0.1717 +46352TIP3 H150663 6.023 1.624 22.703 0.0858 -0.4771 0.9758 +46352TIP3 H250664 6.143 1.709 22.668 0.5097 -1.0587 1.0018 +46353TIP3 OH250665 3.760 0.386 22.345 0.6560 0.0500 -0.0215 +46353TIP3 H150666 3.700 0.364 22.417 -0.8292 0.8769 -0.9457 +46353TIP3 H250667 3.751 0.314 22.283 0.1917 0.4428 -0.4139 +46354TIP3 OH250668 5.007 5.878 21.416 -0.2799 -0.1400 0.1289 +46354TIP3 H150669 5.090 5.926 21.418 -0.6995 0.7289 -1.5897 +46354TIP3 H250670 4.997 5.846 21.506 0.9423 1.4161 0.8916 +46355TIP3 OH250671 9.624 6.194 2.745 -1.2125 -0.0628 -0.0342 +46355TIP3 H150672 9.573 6.145 2.809 -1.6584 -0.0842 -0.4012 +46355TIP3 H250673 9.623 6.284 2.778 0.1163 -0.3865 0.9602 +46356TIP3 OH250674 4.029 0.804 22.837 0.0728 0.3608 0.4995 +46356TIP3 H150675 3.991 0.718 22.818 -1.0336 0.4739 2.0645 +46356TIP3 H250676 4.104 0.785 22.893 0.0517 0.4037 0.5403 +46357TIP3 OH250677 8.500 0.790 0.956 -0.3506 -0.2391 -0.2294 +46357TIP3 H150678 8.565 0.829 1.014 -0.6732 -1.2027 0.8280 +46357TIP3 H250679 8.417 0.829 0.983 -0.4190 -0.2139 -0.4757 +46358TIP3 OH250680 2.493 1.640 21.134 -0.1840 0.0618 0.3517 +46358TIP3 H150681 2.460 1.681 21.214 3.5382 -0.0914 2.1611 +46358TIP3 H250682 2.494 1.547 21.154 0.4984 -0.0029 0.0379 +46359TIP3 OH250683 2.960 9.224 2.647 0.0391 -0.1286 -0.2316 +46359TIP3 H150684 2.866 9.244 2.648 -0.1622 -0.9918 -0.8250 +46359TIP3 H250685 2.968 9.147 2.702 0.4879 0.2669 0.2619 +46360TIP3 OH250686 9.916 7.453 0.789 -0.1234 0.3781 -0.2645 +46360TIP3 H150687 9.996 7.492 0.753 0.9873 1.6291 3.1389 +46360TIP3 H250688 9.877 7.405 0.715 1.9929 2.4189 -2.9233 +46361TIP3 OH250689 3.048 3.545 2.313 0.2676 0.4248 -0.1103 +46361TIP3 H150690 3.084 3.568 2.399 -1.2706 3.3938 -0.1254 +46361TIP3 H250691 3.116 3.492 2.271 1.8253 0.4477 2.2127 +46362TIP3 OH250692 2.540 4.008 3.361 0.7616 -0.6740 -0.2413 +46362TIP3 H150693 2.530 3.920 3.395 -0.1452 -0.7807 -0.7368 +46362TIP3 H250694 2.518 4.001 3.268 0.2092 0.1414 -0.1931 +46363TIP3 OH250695 1.151 2.296 0.594 -0.4000 -0.5736 0.2698 +46363TIP3 H150696 1.225 2.270 0.648 -0.0049 -1.0409 -0.4748 +46363TIP3 H250697 1.188 2.354 0.528 -1.1758 1.4584 1.5472 +46364TIP3 OH250698 1.634 1.739 23.518 -0.5894 0.2717 -0.0343 +46364TIP3 H150699 1.637 1.654 23.563 -3.1828 1.0683 1.9131 +46364TIP3 H250700 1.700 1.792 23.562 1.0231 -0.6219 -1.2373 +46365TIP3 OH250701 2.311 5.685 21.742 0.3422 -0.4797 0.6848 +46365TIP3 H150702 2.294 5.763 21.690 -2.1512 -1.3781 0.0222 +46365TIP3 H250703 2.293 5.712 21.832 -3.8778 -0.9600 0.1823 +46366TIP3 OH250704 2.112 10.710 22.044 0.3638 0.3023 0.0991 +46366TIP3 H150705 2.192 10.756 22.017 0.1525 0.5455 -0.1260 +46366TIP3 H250706 2.103 10.639 21.980 0.9362 -0.3430 0.7142 +46367TIP3 OH250707 11.278 3.160 21.517 0.5776 -0.1188 0.2986 +46367TIP3 H150708 11.196 3.204 21.493 0.6977 -0.4546 -0.8029 +46367TIP3 H250709 11.346 3.222 21.491 0.7087 -0.4482 -0.1626 +46368TIP3 OH250710 11.615 1.061 21.749 -0.5796 -0.4598 0.2429 +46368TIP3 H150711 11.625 1.011 21.830 -2.8574 0.1882 0.9895 +46368TIP3 H250712 11.548 1.013 21.700 -0.4879 0.1333 -0.4740 +46369TIP3 OH250713 4.432 0.429 21.640 -0.1374 -1.0270 0.4435 +46369TIP3 H150714 4.523 0.406 21.661 -0.4393 -0.9476 1.9868 +46369TIP3 H250715 4.417 0.392 21.554 1.0155 -2.0337 0.6411 +46370TIP3 OH250716 4.014 11.560 0.933 -0.1103 0.9233 -0.5960 +46370TIP3 H150717 4.035 11.628 0.870 -0.9665 1.6209 -0.1407 +46370TIP3 H250718 3.960 11.497 0.883 -2.1562 2.2715 -0.2183 +46371TIP3 OH250719 10.366 5.262 20.180 0.1694 0.6157 0.0815 +46371TIP3 H150720 10.358 5.181 20.231 -1.1898 0.8980 0.3696 +46371TIP3 H250721 10.382 5.330 20.245 0.9426 0.6412 -0.1265 +46372TIP3 OH250722 8.002 -0.033 3.007 -0.1150 0.4019 0.1394 +46372TIP3 H150723 7.952 0.012 3.076 0.1597 1.6886 -0.4772 +46372TIP3 H250724 8.034 0.037 2.951 0.9736 -0.5265 -0.4381 +46373TIP3 OH250725 2.158 3.807 19.368 0.7342 0.5397 0.2903 +46373TIP3 H150726 2.197 3.765 19.291 0.6778 -0.3601 0.7330 +46373TIP3 H250727 2.064 3.789 19.359 0.8181 -0.3407 1.0004 +46374TIP3 OH250728 0.012 4.813 3.039 0.6520 0.0735 -0.3666 +46374TIP3 H150729 0.081 4.792 2.976 -0.1796 1.7597 -1.9257 +46374TIP3 H250730 0.046 4.890 3.086 0.0276 0.6750 -0.8813 +46375TIP3 OH250731 6.597 9.735 22.868 -0.1316 -0.0960 -0.0982 +46375TIP3 H150732 6.514 9.782 22.859 -1.3514 -2.1068 0.1327 +46375TIP3 H250733 6.626 9.756 22.957 -0.8656 -0.0807 0.1486 +46376TIP3 OH250734 9.797 3.479 2.515 -0.1252 0.9231 -0.4134 +46376TIP3 H150735 9.878 3.518 2.545 -0.7741 2.7290 -0.8806 +46376TIP3 H250736 9.730 3.545 2.533 -1.4869 -0.4724 -0.1231 +46377TIP3 OH250737 4.111 9.197 21.693 -0.0995 -0.2417 -0.1995 +46377TIP3 H150738 4.090 9.285 21.723 -2.0924 -1.6458 3.0417 +46377TIP3 H250739 4.042 9.175 21.630 1.4475 1.0313 -2.4952 +46378TIP3 OH250740 1.657 1.543 1.601 0.2289 -0.2626 0.5046 +46378TIP3 H150741 1.733 1.580 1.646 0.0809 -0.8704 1.2886 +46378TIP3 H250742 1.598 1.519 1.672 1.2308 -4.0323 0.2679 +46379TIP3 OH250743 9.235 0.219 23.442 0.3949 0.3844 0.2836 +46379TIP3 H150744 9.246 0.202 23.535 -0.8975 -1.7286 0.1261 +46379TIP3 H250745 9.319 0.193 23.403 0.2448 -0.7044 0.6602 +46380TIP3 OH250746 0.560 8.776 2.474 0.1714 -0.1977 0.0647 +46380TIP3 H150747 0.566 8.865 2.441 -0.8678 -0.4719 -0.9379 +46380TIP3 H250748 0.477 8.774 2.522 1.0076 -0.1835 1.5812 +46381TIP3 OH250749 1.704 6.723 19.048 0.1338 -0.0383 0.3585 +46381TIP3 H150750 1.792 6.703 19.016 -0.2829 -1.7664 0.2128 +46381TIP3 H250751 1.651 6.729 18.968 -0.0761 -0.0502 0.4972 +46382TIP3 OH250752 6.520 4.009 1.676 -0.0371 -0.1276 -0.6540 +46382TIP3 H150753 6.613 4.029 1.686 -0.4215 0.5427 3.3745 +46382TIP3 H250754 6.479 4.094 1.659 -0.0828 -0.1499 -0.6562 +46383TIP3 OH250755 3.644 4.886 22.267 0.0898 -0.2253 0.0634 +46383TIP3 H150756 3.587 4.957 22.295 -1.8584 -1.8300 0.4384 +46383TIP3 H250757 3.691 4.859 22.346 -0.9435 -0.8640 0.4775 +46384TIP3 OH250758 10.064 6.678 2.182 -0.1067 0.2559 0.1494 +46384TIP3 H150759 9.969 6.681 2.177 -0.0871 1.0171 0.1445 +46384TIP3 H250760 10.091 6.769 2.196 0.6301 0.0853 -0.0836 +46385TIP3 OH250761 3.575 7.362 22.668 0.0885 -0.4509 0.7362 +46385TIP3 H150762 3.489 7.402 22.683 -0.8393 -1.9399 -0.3370 +46385TIP3 H250763 3.603 7.330 22.753 -0.3449 0.1847 1.1242 +46386TIP3 OH250764 3.162 7.601 2.336 -0.3344 0.0516 0.0634 +46386TIP3 H150765 3.128 7.519 2.300 -0.4511 -0.0132 0.3255 +46386TIP3 H250766 3.239 7.574 2.387 -0.5511 0.0735 0.3984 +46387TIP3 OH250767 8.999 8.016 1.615 -0.9840 -0.5610 0.8769 +46387TIP3 H150768 8.998 7.930 1.657 -1.6474 -0.6376 0.7232 +46387TIP3 H250769 8.969 8.076 1.683 -1.3981 -0.5878 0.7250 +46388TIP3 OH250770 10.122 9.265 1.330 0.0130 -0.0882 -0.5073 +46388TIP3 H150771 10.060 9.319 1.377 -0.1344 -0.2568 -0.5073 +46388TIP3 H250772 10.068 9.203 1.281 0.2071 -1.4695 0.9530 +46389TIP3 OH250773 9.092 8.070 3.777 0.0711 -0.2158 0.0242 +46389TIP3 H150774 9.127 8.146 3.824 0.3148 -0.6190 0.4931 +46389TIP3 H250775 9.015 8.043 3.826 -0.0999 -0.1889 -0.2240 +46390TIP3 OH250776 2.833 9.871 20.959 0.5199 -0.3921 0.1008 +46390TIP3 H150777 2.845 9.784 20.997 0.8850 -0.2585 0.2872 +46390TIP3 H250778 2.767 9.857 20.891 0.1745 -0.7092 0.4944 +46391TIP3 OH250779 9.593 10.417 20.597 -0.3458 0.1546 0.0437 +46391TIP3 H150780 9.561 10.376 20.516 -1.6222 0.6730 0.2591 +46391TIP3 H250781 9.688 10.415 20.588 -0.3840 -1.6605 -0.5487 +46392TIP3 OH250782 1.434 9.375 0.432 0.3584 0.1230 -0.7089 +46392TIP3 H150783 1.451 9.469 0.430 1.7595 -0.0846 0.1915 +46392TIP3 H250784 1.345 9.367 0.466 0.6245 1.0975 0.2818 +46393TIP3 OH250785 0.965 11.369 0.475 -0.0532 0.6013 0.1399 +46393TIP3 H150786 1.022 11.352 0.550 -0.3096 -2.3954 -0.2126 +46393TIP3 H250787 0.881 11.394 0.514 -0.0848 -0.5700 0.8821 +46394TIP3 OH250788 2.615 1.911 21.533 0.6892 -0.5591 -0.6084 +46394TIP3 H150789 2.553 1.981 21.513 0.0830 -1.2797 -1.3161 +46394TIP3 H250790 2.700 1.946 21.509 0.5050 0.2352 -0.1621 +46395TIP3 OH250791 7.706 10.716 1.472 -0.0615 -0.0143 0.5374 +46395TIP3 H150792 7.748 10.634 1.496 -0.6469 -0.1055 1.2794 +46395TIP3 H250793 7.617 10.691 1.448 0.5755 -0.0003 -2.2113 +46396TIP3 OH250794 4.410 5.281 0.526 -0.4383 0.3684 -0.1551 +46396TIP3 H150795 4.481 5.282 0.590 2.1626 -2.1577 -2.6964 +46396TIP3 H250796 4.435 5.348 0.461 -0.0555 -0.8294 -1.2878 +46397TIP3 OH250797 0.636 6.664 3.646 0.6016 0.0873 -0.1038 +46397TIP3 H150798 0.631 6.640 3.739 1.4657 1.2587 0.2793 +46397TIP3 H250799 0.695 6.599 3.608 -0.7887 -1.2017 -0.1502 +46398TIP3 OH250800 2.874 2.253 2.999 0.3680 -0.0519 -0.6071 +46398TIP3 H150801 2.802 2.191 2.995 -0.5551 1.0115 -0.7788 +46398TIP3 H250802 2.887 2.269 3.093 -2.6535 3.1324 -0.5637 +46399TIP3 OH250803 11.674 10.933 2.901 0.3366 -0.6042 0.1674 +46399TIP3 H150804 11.584 10.957 2.881 0.2452 -0.9309 0.1828 +46399TIP3 H250805 11.666 10.855 2.956 0.6389 -0.8171 -0.0912 +46400TIP3 OH250806 10.138 10.855 2.846 -0.0375 -0.7865 0.0174 +46400TIP3 H150807 10.219 10.852 2.794 0.0044 0.3672 0.0044 +46400TIP3 H250808 10.099 10.940 2.825 -1.3243 -1.3789 -0.0709 +46401TIP3 OH250809 5.423 0.718 22.921 0.4026 0.2382 0.2110 +46401TIP3 H150810 5.343 0.666 22.913 -0.0796 1.0235 -0.2763 +46401TIP3 H250811 5.447 0.713 23.013 0.2614 -0.6828 0.2043 +46402TIP3 OH250812 5.141 2.913 19.959 0.0991 0.5090 0.3202 +46402TIP3 H150813 5.197 2.841 19.928 -2.3647 -1.5612 0.3638 +46402TIP3 H250814 5.140 2.975 19.886 -2.0627 -2.1911 -2.1633 +46403TIP3 OH250815 8.894 1.456 21.011 0.4901 0.2795 -0.0394 +46403TIP3 H150816 8.894 1.396 20.936 1.2313 0.5416 -0.2501 +46403TIP3 H250817 8.849 1.407 21.080 -5.2107 1.9146 -2.0693 +46404TIP3 OH250818 6.087 8.962 23.555 -0.3494 0.4435 0.0216 +46404TIP3 H150819 6.073 8.880 23.602 -0.1254 0.4699 0.1319 +46404TIP3 H250820 6.019 8.963 23.487 -0.4493 0.2421 0.1203 +46405TIP3 OH250821 1.737 4.138 22.468 -0.3182 0.0161 -0.0505 +46405TIP3 H150822 1.741 4.203 22.537 0.8063 -0.8346 0.7297 +46405TIP3 H250823 1.682 4.177 22.400 -1.4269 0.8799 1.3061 +46406TIP3 OH250824 3.014 10.258 21.481 -0.0266 0.5787 0.0983 +46406TIP3 H150825 2.984 10.333 21.431 -0.2826 -0.3076 -1.1075 +46406TIP3 H250826 3.108 10.272 21.492 -0.0805 1.0845 -0.0774 +46407TIP3 OH250827 6.473 5.863 2.530 0.3004 -0.2563 -0.0328 +46407TIP3 H150828 6.434 5.854 2.617 1.7692 1.3920 0.8476 +46407TIP3 H250829 6.566 5.877 2.547 0.6267 -0.0008 -1.8790 +46408TIP3 OH250830 5.813 10.631 21.966 -0.3519 0.6391 -0.0799 +46408TIP3 H150831 5.888 10.649 21.910 0.1189 -1.0807 -0.0394 +46408TIP3 H250832 5.847 10.573 22.034 -1.4736 0.7319 0.5903 +46409TIP3 OH250833 9.690 10.720 2.193 0.2726 -0.0169 -0.7070 +46409TIP3 H150834 9.770 10.677 2.224 -0.3015 -0.7431 -0.2094 +46409TIP3 H250835 9.628 10.649 2.181 -0.6100 0.6436 -0.1401 +46410TIP3 OH250836 7.752 7.672 0.574 -0.4034 0.7284 -0.1690 +46410TIP3 H150837 7.780 7.761 0.552 1.3227 0.7263 1.7577 +46410TIP3 H250838 7.701 7.644 0.498 -0.9322 3.3074 -0.8793 +46411TIP3 OH250839 8.259 10.999 22.394 0.6485 0.7882 0.5264 +46411TIP3 H150840 8.186 11.061 22.394 0.8258 1.0106 1.4340 +46411TIP3 H250841 8.248 10.948 22.314 0.0068 1.4168 0.2126 +46412TIP3 OH250842 8.632 5.746 3.092 0.5199 -0.2328 0.0905 +46412TIP3 H150843 8.546 5.757 3.050 0.4912 -0.5505 0.0609 +46412TIP3 H250844 8.680 5.826 3.070 0.0060 0.2361 0.6458 +46413TIP3 OH250845 5.538 0.122 3.484 -0.0973 0.7673 -1.0973 +46413TIP3 H150846 5.601 0.087 3.420 -0.8471 -0.9691 -0.9498 +46413TIP3 H250847 5.478 0.049 3.500 -1.0486 1.7911 0.1658 +46414TIP3 OH250848 2.423 1.898 21.973 0.3613 -0.4896 0.3789 +46414TIP3 H150849 2.500 1.855 21.935 1.8429 1.7191 0.6675 +46414TIP3 H250850 2.384 1.945 21.899 0.5656 0.1140 0.6466 +46415TIP3 OH250851 11.204 10.987 21.961 -0.6874 0.2291 0.6561 +46415TIP3 H150852 11.182 11.069 22.004 -0.0148 -0.2502 1.9642 +46415TIP3 H250853 11.122 10.957 21.922 -0.7934 1.8460 -0.4624 +46416TIP3 OH250854 7.276 11.384 22.045 -0.0355 0.2246 0.0856 +46416TIP3 H150855 7.194 11.363 22.000 -0.3105 0.4157 0.4903 +46416TIP3 H250856 7.318 11.449 21.989 -0.2559 0.2758 -0.0233 +46417TIP3 OH250857 4.215 4.375 2.943 -0.4291 -0.0993 -0.9734 +46417TIP3 H150858 4.179 4.445 2.998 -1.0359 -0.6186 -0.6908 +46417TIP3 H250859 4.221 4.414 2.856 0.3596 0.6724 -0.5900 +46418TIP3 OH250860 10.488 4.207 0.108 0.1910 0.2932 0.3226 +46418TIP3 H150861 10.465 4.291 0.147 0.4173 0.4207 0.1826 +46418TIP3 H250862 10.404 4.171 0.077 0.0933 0.4594 0.3982 +46419TIP3 OH250863 2.500 0.848 23.499 -0.3219 -0.8273 -0.7176 +46419TIP3 H150864 2.573 0.826 23.441 0.7770 -0.0818 0.3152 +46419TIP3 H250865 2.431 0.878 23.441 1.6045 2.3726 -1.6207 +46420TIP3 OH250866 4.733 5.075 1.335 -0.4728 0.2723 -0.7290 +46420TIP3 H150867 4.809 5.085 1.392 0.1675 -0.7442 -1.3660 +46420TIP3 H250868 4.770 5.053 1.249 -1.5016 -2.2287 -0.6257 +46421TIP3 OH250869 6.319 10.302 0.491 0.6487 -0.5387 -0.0791 +46421TIP3 H150870 6.414 10.291 0.488 1.1276 2.6211 -0.1098 +46421TIP3 H250871 6.304 10.361 0.565 -0.6793 2.7813 -2.7180 +46422TIP3 OH250872 2.795 6.854 23.455 0.4582 -0.5297 0.0742 +46422TIP3 H150873 2.788 6.891 23.367 -0.1635 -1.5950 -0.3375 +46422TIP3 H250874 2.760 6.923 23.512 -1.3352 -0.7234 -0.7401 +46423TIP3 OH250875 0.956 4.577 21.942 0.0139 0.1026 0.0268 +46423TIP3 H150876 0.909 4.617 22.015 0.7628 -0.4086 0.8044 +46423TIP3 H250877 1.022 4.642 21.917 0.8186 -0.3592 0.8809 +46424TIP3 OH250878 0.239 6.512 23.448 0.8908 0.0712 0.0355 +46424TIP3 H150879 0.209 6.476 23.364 -1.6912 3.8021 -0.9209 +46424TIP3 H250880 0.165 6.497 23.507 1.8545 -0.6448 1.0917 +46425TIP3 OH250881 9.768 7.240 3.449 -0.3043 0.4128 -0.1912 +46425TIP3 H150882 9.846 7.257 3.501 1.4193 -2.3069 -1.6490 +46425TIP3 H250883 9.775 7.300 3.374 0.2030 0.4291 -0.1314 +46426TIP3 OH250884 4.378 3.600 3.461 0.0655 -0.4525 -1.0032 +46426TIP3 H150885 4.444 3.533 3.483 0.6002 0.1496 -0.7448 +46426TIP3 H250886 4.402 3.675 3.515 -1.2951 -0.4745 -0.3505 +46427TIP3 OH250887 8.549 4.190 21.128 0.3697 -0.3059 0.3818 +46427TIP3 H150888 8.573 4.178 21.220 0.1836 -1.2397 0.3179 +46427TIP3 H250889 8.454 4.181 21.128 0.3693 -0.2856 0.1015 +46428TIP3 OH250890 7.829 3.703 1.670 -0.0875 1.2293 0.3912 +46428TIP3 H150891 7.849 3.668 1.583 0.3987 1.4309 0.4216 +46428TIP3 H250892 7.745 3.748 1.658 -2.0222 -1.9242 0.8684 +46429TIP3 OH250893 2.849 2.470 19.451 -0.3287 0.2861 -0.2240 +46429TIP3 H150894 2.889 2.516 19.525 -0.6692 3.1938 -1.7003 +46429TIP3 H250895 2.912 2.400 19.430 0.4349 0.2638 1.8951 +46430TIP3 OH250896 3.602 0.557 22.838 0.0420 -0.2751 -0.1959 +46430TIP3 H150897 3.517 0.531 22.802 -0.2430 2.7027 -1.9291 +46430TIP3 H250898 3.590 0.648 22.865 2.6505 0.1661 -0.2885 +46431TIP3 OH250899 0.439 10.114 1.282 -0.2574 0.0633 0.1994 +46431TIP3 H150900 0.466 10.036 1.232 0.4113 0.7411 -0.5223 +46431TIP3 H250901 0.521 10.160 1.300 -0.8374 2.0479 -1.8007 +46432TIP3 OH250902 0.987 2.175 20.977 0.1210 0.0771 0.1415 +46432TIP3 H150903 0.904 2.213 21.006 0.4100 0.7207 0.1550 +46432TIP3 H250904 1.040 2.169 21.057 0.9459 1.9192 -0.2060 +46433TIP3 OH250905 4.615 9.704 1.026 -0.5811 0.2245 -0.2540 +46433TIP3 H150906 4.571 9.624 0.998 2.0635 -1.2092 -0.6954 +46433TIP3 H250907 4.618 9.697 1.122 0.4796 -0.7942 -0.3210 +46434TIP3 OH250908 3.536 9.840 2.481 0.2164 0.1342 0.0737 +46434TIP3 H150909 3.512 9.748 2.492 -1.3433 0.5409 0.2982 +46434TIP3 H250910 3.547 9.851 2.386 -2.6906 0.3699 -0.3474 +46435TIP3 OH250911 3.393 8.133 3.237 0.6893 -0.4088 -0.3037 +46435TIP3 H150912 3.375 8.219 3.275 -0.5316 -0.5784 -0.4526 +46435TIP3 H250913 3.318 8.079 3.264 0.5575 -0.9402 -1.6581 +46436TIP3 OH250914 6.947 3.172 22.390 0.2499 0.6302 -0.2533 +46436TIP3 H150915 6.871 3.127 22.426 -0.9163 1.7926 -1.1518 +46436TIP3 H250916 7.021 3.115 22.410 -0.9126 -0.7541 0.2417 +46437TIP3 OH250917 10.529 0.854 2.442 -0.2348 -0.1528 0.4294 +46437TIP3 H150918 10.587 0.871 2.368 1.9529 -0.2238 2.0170 +46437TIP3 H250919 10.533 0.759 2.455 -0.4359 -0.1170 0.7704 +46438TIP3 OH250920 5.263 6.493 4.718 -0.0748 0.4386 0.0265 +46438TIP3 H150921 5.242 6.553 4.646 0.7444 -1.9089 -2.3639 +46438TIP3 H250922 5.328 6.433 4.680 -1.0390 -2.1185 2.1222 +46439TIP3 OH250923 2.663 8.460 20.111 -0.0584 0.0572 0.3381 +46439TIP3 H150924 2.603 8.397 20.072 0.5061 0.1718 -0.7626 +46439TIP3 H250925 2.737 8.408 20.140 0.5094 0.2079 -0.7743 +46440TIP3 OH250926 3.098 3.961 0.715 -0.1731 0.1626 0.3843 +46440TIP3 H150927 3.127 3.980 0.625 -0.9072 0.5299 0.2184 +46440TIP3 H250928 3.010 3.998 0.720 -1.2123 -2.1450 0.4291 +46441TIP3 OH250929 3.459 2.576 19.148 -0.0244 -0.4874 0.0766 +46441TIP3 H150930 3.534 2.580 19.089 1.3208 1.9546 1.7635 +46441TIP3 H250931 3.382 2.578 19.091 1.1865 -0.7979 -1.6253 +46442TIP3 OH250932 0.980 1.320 20.695 0.0559 0.2534 0.0370 +46442TIP3 H150933 0.990 1.408 20.659 0.3389 -0.2926 -1.3227 +46442TIP3 H250934 0.886 1.306 20.698 0.0221 0.3116 -0.5450 +46443TIP3 OH250935 3.191 4.933 0.936 -0.2535 -0.0397 0.2435 +46443TIP3 H150936 3.164 4.867 0.872 -0.3096 -0.0309 0.2584 +46443TIP3 H250937 3.111 4.955 0.983 0.4225 -3.2212 3.3621 +46444TIP3 OH250938 11.494 9.208 0.612 0.1169 -0.2052 -0.0538 +46444TIP3 H150939 11.583 9.196 0.644 -0.3056 -3.0655 0.3688 +46444TIP3 H250940 11.444 9.237 0.688 0.3317 -0.6119 0.2466 +46445TIP3 OH250941 4.051 7.179 2.923 0.4402 -0.1722 0.7103 +46445TIP3 H150942 3.989 7.252 2.923 -1.3000 -1.5682 -0.7877 +46445TIP3 H250943 4.071 7.165 3.015 -3.4089 -1.2025 1.5554 +46446TIP3 OH250944 8.257 9.183 22.240 -0.0323 -0.0313 0.2347 +46446TIP3 H150945 8.204 9.222 22.170 0.1350 -0.7857 -0.3265 +46446TIP3 H250946 8.210 9.204 22.321 -0.4056 0.5673 -0.1332 +46447TIP3 OH250947 3.192 5.569 21.405 0.3533 0.0974 0.1225 +46447TIP3 H150948 3.170 5.520 21.485 1.7269 0.3700 0.6944 +46447TIP3 H250949 3.238 5.646 21.437 1.9021 -0.3433 -0.9795 +46448TIP3 OH250950 5.231 4.583 21.646 -0.1855 -0.1682 -0.2003 +46448TIP3 H150951 5.169 4.644 21.686 0.0313 0.5531 -0.9446 +46448TIP3 H250952 5.257 4.625 21.564 0.5694 -0.9043 -0.3507 +46449TIP3 OH250953 10.904 7.519 3.874 -0.0850 -0.3494 -0.1245 +46449TIP3 H150954 10.960 7.478 3.808 -0.8936 -1.0563 -0.3953 +46449TIP3 H250955 10.957 7.519 3.954 0.4176 -0.7015 -0.4484 +46450TIP3 OH250956 7.202 9.418 0.734 0.3906 -1.3415 0.5990 +46450TIP3 H150957 7.180 9.360 0.661 -0.5814 -0.5110 0.2133 +46450TIP3 H250958 7.134 9.401 0.799 -0.3244 -0.1222 0.1855 +46451TIP3 OH250959 11.330 9.516 3.397 -0.2679 0.1557 -0.5783 +46451TIP3 H150960 11.288 9.453 3.455 1.2680 -0.2192 0.1659 +46451TIP3 H250961 11.311 9.601 3.437 0.4684 -0.0767 0.2961 +46452TIP3 OH250962 3.646 5.876 0.958 0.3478 -0.0064 0.1311 +46452TIP3 H150963 3.642 5.900 1.051 0.4027 -0.0067 0.1336 +46452TIP3 H250964 3.558 5.895 0.925 0.0827 -0.7786 0.3729 +46453TIP3 OH250965 3.556 2.761 20.172 -0.0404 -0.4151 0.0342 +46453TIP3 H150966 3.544 2.784 20.264 -1.0784 -2.2068 0.4024 +46453TIP3 H250967 3.649 2.740 20.164 0.2029 0.4221 0.4773 +46454TIP3 OH250968 6.946 1.449 20.918 -0.2626 -0.0592 0.2578 +46454TIP3 H150969 6.928 1.397 20.996 1.0354 -0.0423 0.5914 +46454TIP3 H250970 6.999 1.391 20.862 -2.6584 -0.7524 -1.4749 +46455TIP3 OH250971 4.575 1.087 22.162 0.3506 -0.0356 -0.4099 +46455TIP3 H150972 4.606 1.148 22.229 2.3623 -0.6415 -0.7317 +46455TIP3 H250973 4.503 1.134 22.119 1.9042 2.2176 -0.7457 +46456TIP3 OH250974 11.120 6.734 1.187 0.8104 1.2310 0.1130 +46456TIP3 H150975 11.177 6.693 1.253 1.4944 -2.2288 -2.3355 +46456TIP3 H250976 11.179 6.757 1.116 -0.3561 1.0959 -0.9325 +46457TIP3 OH250977 3.127 0.862 2.581 -0.1888 0.0204 -0.0645 +46457TIP3 H150978 3.033 0.880 2.570 -0.3001 -1.4562 -2.0221 +46457TIP3 H250979 3.132 0.804 2.657 -1.1001 -1.4493 -1.0923 +46458TIP3 OH250980 4.026 2.008 2.586 0.1731 0.2083 -0.1473 +46458TIP3 H150981 3.931 2.011 2.602 0.0487 -0.6047 -0.6598 +46458TIP3 H250982 4.038 2.058 2.505 -0.0738 -1.1903 -1.0825 +46459TIP3 OH250983 1.828 4.303 20.855 -0.5039 -0.4322 -0.9029 +46459TIP3 H150984 1.867 4.234 20.802 -0.4535 0.5610 -2.2191 +46459TIP3 H250985 1.875 4.300 20.938 0.4972 -1.0244 -1.4737 +46460TIP3 OH250986 6.425 11.315 20.321 0.7813 -0.1246 -0.3919 +46460TIP3 H150987 6.465 11.286 20.239 0.5020 -1.4796 -0.0587 +46460TIP3 H250988 6.439 11.410 20.321 -0.1642 0.0783 -2.5083 +46461TIP3 OH250989 4.427 10.119 0.790 -0.5949 0.1364 -0.0177 +46461TIP3 H150990 4.360 10.065 0.747 -1.4124 1.8580 -1.0353 +46461TIP3 H250991 4.509 10.095 0.746 -0.6559 -1.3172 0.5973 +46462TIP3 OH250992 2.543 10.481 19.322 0.1380 0.1602 0.3723 +46462TIP3 H150993 2.601 10.498 19.248 -1.7865 -1.3832 -1.6077 +46462TIP3 H250994 2.571 10.395 19.354 -1.5448 -1.0537 -1.2185 +46463TIP3 OH250995 5.174 2.893 21.358 -0.1121 0.3373 0.1722 +46463TIP3 H150996 5.130 2.959 21.411 0.2955 0.0665 0.8618 +46463TIP3 H250997 5.258 2.933 21.335 0.0717 0.1207 0.4620 +46464TIP3 OH250998 4.474 3.033 23.225 0.4333 -0.0366 0.0018 +46464TIP3 H150999 4.455 2.995 23.139 0.0486 -0.8587 0.4317 +46464TIP3 H251000 4.465 3.127 23.213 -3.0731 -0.2435 -0.0892 +46465TIP3 OH251001 4.115 6.267 3.515 0.3129 -0.4337 -0.2124 +46465TIP3 H151002 4.152 6.250 3.601 2.1539 2.4096 -0.3034 +46465TIP3 H251003 4.175 6.225 3.453 1.4935 1.1793 -0.2159 +46466TIP3 OH251004 6.874 2.967 3.596 0.3710 -0.2417 -0.2153 +46466TIP3 H151005 6.892 2.873 3.593 -1.2900 -0.6046 0.2619 +46466TIP3 H251006 6.808 2.981 3.529 1.0609 0.7164 -0.7148 +46467TIP3 OH251007 10.758 4.905 19.904 -0.4871 -0.0552 -0.3345 +46467TIP3 H151008 10.713 4.826 19.933 -0.7636 -0.1208 -0.9284 +46467TIP3 H251009 10.851 4.882 19.907 -0.4273 0.2656 1.4382 +46468TIP3 OH251010 4.847 2.851 3.815 0.2086 0.0448 0.2481 +46468TIP3 H151011 4.932 2.839 3.775 -0.6480 0.7888 -1.9448 +46468TIP3 H251012 4.866 2.889 3.901 2.1233 -1.7238 0.6776 +46469TIP3 OH251013 9.302 11.562 20.726 -0.1045 -0.7292 -0.0819 +46469TIP3 H151014 9.291 11.467 20.727 3.2361 -1.2344 1.0044 +46469TIP3 H251015 9.263 11.592 20.808 1.5350 -1.6461 1.0875 +46470TIP3 OH251016 5.728 0.886 2.942 0.2991 0.0221 0.2914 +46470TIP3 H151017 5.717 0.947 3.014 0.9692 1.2675 -0.6265 +46470TIP3 H251018 5.658 0.822 2.954 -0.8904 1.3825 0.8702 +46471TIP3 OH251019 6.655 5.174 19.308 0.5114 0.6162 -0.4768 +46471TIP3 H151020 6.622 5.147 19.222 -0.5213 0.7288 -0.1262 +46471TIP3 H251021 6.671 5.092 19.355 0.3996 0.5601 -0.5344 +46472TIP3 OH251022 1.000 10.017 21.120 -0.1962 0.0910 0.4119 +46472TIP3 H151023 1.032 9.936 21.159 -1.7840 0.6395 3.1152 +46472TIP3 H251024 1.042 10.086 21.170 -0.7620 0.8951 -0.1888 +46473TIP3 OH251025 4.260 0.766 23.020 0.0131 -0.5790 -0.3469 +46473TIP3 H151026 4.276 0.844 23.072 1.1362 -1.6472 1.0132 +46473TIP3 H251027 4.312 0.698 23.063 -1.9101 -2.3865 -0.6907 +46474TIP3 OH251028 1.365 10.919 20.853 -0.3351 -1.0382 0.0113 +46474TIP3 H151029 1.388 10.899 20.944 -0.3138 -1.4764 -0.0924 +46474TIP3 H251030 1.377 10.837 20.806 -2.0042 -1.2696 -0.0683 +46475TIP3 OH251031 11.511 10.789 1.738 0.0678 -0.0928 -0.3893 +46475TIP3 H151032 11.451 10.758 1.670 1.0357 -1.3231 -0.7260 +46475TIP3 H251033 11.478 10.876 1.761 -2.4111 -1.0873 0.1436 +46476TIP3 OH251034 10.144 9.719 2.522 -0.2777 0.8038 -0.0510 +46476TIP3 H151035 10.198 9.776 2.467 -1.1571 3.4179 1.5859 +46476TIP3 H251036 10.061 9.713 2.476 -1.1705 3.3642 1.0063 +46477TIP3 OH251037 8.401 4.654 22.678 0.5755 0.1818 0.0478 +46477TIP3 H151038 8.398 4.698 22.762 2.0504 0.8935 -0.2437 +46477TIP3 H251039 8.483 4.604 22.679 -0.6320 -1.9188 0.0340 +46478TIP3 OH251040 2.259 4.847 20.508 -0.1191 0.5048 0.2265 +46478TIP3 H151041 2.253 4.887 20.422 -0.2356 1.8570 0.8511 +46478TIP3 H251042 2.345 4.805 20.509 -0.0046 0.7201 -0.4381 +46479TIP3 OH251043 4.764 2.411 22.698 -0.5269 0.1185 0.2636 +46479TIP3 H151044 4.822 2.397 22.624 0.8379 0.3295 1.2548 +46479TIP3 H251045 4.805 2.480 22.749 -1.5399 0.1215 1.1189 +46480TIP3 OH251046 4.804 10.249 21.195 -0.2927 0.1329 -0.3072 +46480TIP3 H151047 4.847 10.310 21.255 -2.3332 -1.2147 2.8215 +46480TIP3 H251048 4.852 10.167 21.206 -0.6665 -0.1172 -0.5161 +46481TIP3 OH251049 11.400 11.297 1.708 0.2431 0.1761 0.1084 +46481TIP3 H151050 11.339 11.345 1.764 0.9207 0.5872 0.5038 +46481TIP3 H251051 11.485 11.307 1.750 0.6563 -0.0651 -0.6415 +46482TIP3 OH251052 4.246 2.562 21.112 -0.0368 0.1617 0.1202 +46482TIP3 H151053 4.212 2.561 21.201 -1.0772 1.2445 -0.2381 +46482TIP3 H251054 4.180 2.515 21.061 1.9989 -3.2979 0.3195 +46483TIP3 OH251055 10.949 6.250 19.751 0.6122 -0.2073 0.0732 +46483TIP3 H151056 11.035 6.278 19.783 0.9560 -2.9007 1.8374 +46483TIP3 H251057 10.965 6.222 19.661 1.4013 0.0178 0.1357 +46484TIP3 OH251058 1.570 0.307 0.062 -0.6326 -0.3066 0.5394 +46484TIP3 H151059 1.625 0.231 0.079 -0.7615 -0.2919 1.0459 +46484TIP3 H251060 1.509 0.278 -0.005 -1.1556 -0.8840 1.2513 +46485TIP3 OH251061 11.288 0.168 2.405 -0.4889 0.3123 -0.5016 +46485TIP3 H151062 11.376 0.143 2.378 -0.2212 0.5374 0.1528 +46485TIP3 H251063 11.286 0.263 2.399 -0.5826 0.3313 -0.2000 +46486TIP3 OH251064 8.830 7.336 23.127 0.4397 0.4328 0.3015 +46486TIP3 H151065 8.752 7.285 23.106 -0.2777 1.5788 0.0627 +46486TIP3 H251066 8.864 7.297 23.207 0.6179 -1.1588 -0.5166 +46487TIP3 OH251067 1.078 2.181 22.932 0.3019 -0.7898 -1.2081 +46487TIP3 H151068 1.146 2.165 22.998 0.6269 -1.9056 -1.7780 +46487TIP3 H251069 1.025 2.101 22.933 -0.6244 -0.1969 -1.2316 +46488TIP3 OH251070 10.419 5.097 23.368 0.1263 0.1182 0.3909 +46488TIP3 H151071 10.428 5.124 23.276 0.0982 -0.4651 0.2091 +46488TIP3 H251072 10.397 5.004 23.363 2.0932 -0.4190 1.0350 +46489TIP3 OH251073 5.832 2.324 0.609 0.7202 -0.0395 -0.3310 +46489TIP3 H151074 5.838 2.369 0.693 0.8589 -0.9600 0.1700 +46489TIP3 H251075 5.864 2.387 0.545 0.0118 0.9035 0.2154 +46490TIP3 OH251076 4.746 10.232 1.087 -0.2046 -0.4258 -0.1095 +46490TIP3 H151077 4.746 10.144 1.050 -0.3709 -0.5354 0.1455 +46490TIP3 H251078 4.817 10.232 1.151 1.9645 0.6167 -2.3792 +46491TIP3 OH251079 0.972 11.012 22.685 -0.3246 0.5453 -0.2385 +46491TIP3 H151080 0.954 11.093 22.637 -2.3072 0.3994 0.1810 +46491TIP3 H251081 0.888 10.967 22.687 0.2059 -0.4383 1.5494 +46492TIP3 OH251082 2.703 9.925 2.186 0.7065 -0.0799 -0.1482 +46492TIP3 H151083 2.772 9.986 2.159 1.1906 -0.8111 -0.6029 +46492TIP3 H251084 2.733 9.839 2.154 -0.3624 -0.4271 -0.2605 +46493TIP3 OH251085 2.001 2.804 19.989 -0.1074 0.2965 0.5065 +46493TIP3 H151086 1.957 2.870 20.042 0.1674 1.0706 -0.2088 +46493TIP3 H251087 1.938 2.782 19.920 0.6991 1.6688 -0.7321 +46494TIP3 OH251088 2.702 9.249 22.696 -0.4093 0.1001 -0.1409 +46494TIP3 H151089 2.738 9.318 22.752 2.2355 -0.5176 -0.9145 +46494TIP3 H251090 2.693 9.290 22.610 1.8098 -0.5654 -0.7698 +46495TIP3 OH251091 6.689 10.069 0.042 0.0533 0.1984 -0.1677 +46495TIP3 H151092 6.596 10.047 0.050 -0.0707 0.0329 -1.7605 +46495TIP3 H251093 6.725 10.000 -0.014 0.7830 1.1480 -0.8924 +46496TIP3 OH251094 10.404 2.363 2.012 0.6103 -0.4389 0.1622 +46496TIP3 H151095 10.310 2.364 1.990 0.4865 0.0738 0.6813 +46496TIP3 H251096 10.426 2.456 2.024 1.1221 -0.5777 0.3012 +46497TIP3 OH251097 3.722 0.770 2.472 0.0039 -0.1864 -0.3265 +46497TIP3 H151098 3.676 0.818 2.402 0.1975 0.7718 0.1932 +46497TIP3 H251099 3.699 0.817 2.552 0.3541 -0.8604 0.1758 +46498TIP3 OH251100 11.311 4.362 3.688 -0.4344 -0.3607 -0.3729 +46498TIP3 H151101 11.290 4.431 3.751 0.2842 -1.1235 0.7374 +46498TIP3 H251102 11.397 4.329 3.716 0.0135 -0.5639 -1.9038 +46499TIP3 OH251103 3.635 7.590 19.846 0.2646 0.1857 -0.4920 +46499TIP3 H151104 3.670 7.567 19.932 1.7536 -0.3827 -1.2085 +46499TIP3 H251105 3.693 7.659 19.814 -1.4565 1.8229 -0.2505 +46500TIP3 OH251106 5.757 2.054 20.571 0.0915 0.1755 -0.5014 +46500TIP3 H151107 5.799 1.996 20.634 -1.1818 0.8956 1.0952 +46500TIP3 H251108 5.828 2.084 20.514 0.6661 -3.7796 -2.2121 +46501TIP3 OH251109 6.605 10.449 20.991 -0.2109 -0.8613 -0.0872 +46501TIP3 H151110 6.524 10.425 21.036 -0.1993 -0.6290 0.0613 +46501TIP3 H251111 6.630 10.370 20.943 -0.0266 -1.2452 0.6111 +46502TIP3 OH251112 8.607 7.552 22.595 -0.5537 0.4190 -0.2345 +46502TIP3 H151113 8.603 7.553 22.690 1.2603 0.3580 -0.1146 +46502TIP3 H251114 8.585 7.641 22.568 0.1816 0.7863 0.3389 +46503TIP3 OH251115 7.371 4.575 23.099 0.2532 -0.0129 0.1139 +46503TIP3 H151116 7.453 4.527 23.112 -0.2818 -0.4625 2.2416 +46503TIP3 H251117 7.397 4.666 23.091 1.0120 -0.2428 -0.1465 +46504TIP3 OH251118 0.615 11.162 0.476 0.4182 -0.0198 -0.3244 +46504TIP3 H151119 0.696 11.123 0.442 0.5498 -0.7995 0.8175 +46504TIP3 H251120 0.546 11.102 0.446 0.4937 -0.4869 0.3993 +46505TIP3 OH251121 11.390 8.082 23.553 -0.6227 0.1837 0.2701 +46505TIP3 H151122 11.313 8.113 23.507 0.0375 1.3918 -0.0608 +46505TIP3 H251123 11.444 8.160 23.566 -0.3469 -0.2853 2.2528 +46506TIP3 OH251124 1.499 1.506 1.838 0.3983 0.2499 -0.5069 +46506TIP3 H151125 1.489 1.601 1.845 0.0026 0.1902 -0.2195 +46506TIP3 H251126 1.409 1.473 1.829 0.3936 -0.2150 0.9438 +46507TIP3 OH251127 11.178 1.814 1.177 -0.3363 -0.3148 0.5545 +46507TIP3 H151128 11.091 1.836 1.143 0.3116 1.0313 -0.3454 +46507TIP3 H251129 11.191 1.723 1.153 -0.4389 0.2171 -1.7387 +46508TIP3 OH251130 4.879 8.621 21.166 -0.1750 -0.2121 -0.6779 +46508TIP3 H151131 4.929 8.555 21.213 -1.1043 -1.1852 -0.9899 +46508TIP3 H251132 4.844 8.679 21.234 -0.8233 -1.1097 -0.2299 +46509TIP3 OH251133 3.196 5.784 20.463 -0.0186 -0.3488 -0.0917 +46509TIP3 H151134 3.208 5.695 20.495 -1.3292 -1.0378 -1.3974 +46509TIP3 H251135 3.104 5.804 20.481 0.4532 1.1007 0.9652 +46510TIP3 OH251136 4.850 11.407 21.842 -0.0264 0.0110 -0.1296 +46510TIP3 H151137 4.825 11.329 21.891 -0.5842 -0.8659 -1.7307 +46510TIP3 H251138 4.767 11.445 21.812 0.3272 -0.0653 -1.2452 +46511TIP3 OH251139 5.330 7.661 23.179 -0.3427 -0.1676 0.6109 +46511TIP3 H151140 5.258 7.725 23.182 -0.4026 -0.1046 -1.1824 +46511TIP3 H251141 5.287 7.577 23.196 -0.5606 0.0434 1.1470 +46512TIP3 OH251142 6.190 4.185 1.007 -0.6216 -0.2174 0.8429 +46512TIP3 H151143 6.232 4.239 1.073 -0.2456 0.3108 0.1768 +46512TIP3 H251144 6.262 4.151 0.954 -0.9677 -0.1067 0.3011 +46513TIP3 OH251145 10.321 8.355 0.470 -0.3787 -0.4506 0.1931 +46513TIP3 H151146 10.328 8.265 0.437 0.4188 -0.1268 -0.5487 +46513TIP3 H251147 10.269 8.347 0.550 1.0620 -1.8229 1.0679 +46514TIP3 OH251148 7.367 5.011 1.885 -0.2693 0.1545 0.2798 +46514TIP3 H151149 7.401 5.071 1.819 0.1458 -1.4017 -0.9899 +46514TIP3 H251150 7.336 5.067 1.955 -1.6494 1.9608 -1.6605 +46515TIP3 OH251151 10.695 11.325 3.064 -0.4357 0.2166 0.4802 +46515TIP3 H151152 10.660 11.243 3.098 -0.3136 0.5281 1.3708 +46515TIP3 H251153 10.751 11.359 3.134 -1.9961 2.0259 0.9238 +46516TIP3 OH251154 11.561 4.379 20.489 0.2933 0.2140 -0.3717 +46516TIP3 H151155 11.511 4.434 20.550 -0.0420 -0.4350 -0.0437 +46516TIP3 H251156 11.618 4.327 20.545 0.0467 -0.3268 -0.6082 +46517TIP3 OH251157 1.439 1.688 20.656 0.3614 -0.4356 -0.0529 +46517TIP3 H151158 1.527 1.662 20.627 0.1555 0.7994 -1.9186 +46517TIP3 H251159 1.444 1.685 20.752 2.4605 -0.2962 -0.1116 +46518TIP3 OH251160 1.749 2.682 0.539 0.6404 -0.1644 0.0210 +46518TIP3 H151161 1.694 2.715 0.467 -0.1495 -2.2702 -0.4283 +46518TIP3 H251162 1.835 2.669 0.499 0.7603 0.6131 0.0128 +46519TIP3 OH251163 7.740 4.306 22.940 0.0394 0.2030 0.0752 +46519TIP3 H151164 7.659 4.295 22.891 1.1374 1.2349 -2.1226 +46519TIP3 H251165 7.759 4.220 22.976 -0.8894 -0.5917 -1.2712 +46520TIP3 OH251166 4.877 3.185 2.302 0.4674 0.6625 0.0588 +46520TIP3 H151167 4.870 3.172 2.397 0.1407 0.0472 -0.0441 +46520TIP3 H251168 4.926 3.109 2.272 0.3384 0.7236 -0.3014 +46521TIP3 OH251169 6.636 7.578 1.583 0.4253 -0.7152 0.0769 +46521TIP3 H151170 6.659 7.600 1.493 0.3851 1.0124 0.4494 +46521TIP3 H251171 6.585 7.653 1.613 -0.5574 -1.7841 1.1820 +46522TIP3 OH251172 6.701 7.532 22.378 0.4212 0.7311 0.2268 +46522TIP3 H151173 6.785 7.495 22.355 -0.3052 -0.3566 -0.7672 +46522TIP3 H251174 6.640 7.458 22.375 -0.7321 1.6566 0.0094 +46523TIP3 OH251175 4.778 9.273 0.848 0.0405 -0.1665 -0.0299 +46523TIP3 H151176 4.841 9.254 0.778 -0.7808 -0.3748 -0.7281 +46523TIP3 H251177 4.705 9.316 0.804 -0.6059 -0.5345 0.6553 +46524TIP3 OH251178 10.325 3.621 0.948 0.1526 0.6770 0.6821 +46524TIP3 H151179 10.390 3.554 0.971 0.3328 0.1065 -1.2990 +46524TIP3 H251180 10.374 3.684 0.895 -1.0107 -0.0834 -1.3765 +46525TIP3 OH251181 1.165 4.025 21.929 -0.4023 -0.0314 -0.4147 +46525TIP3 H151182 1.130 4.085 21.995 -0.8511 -0.7270 0.0011 +46525TIP3 H251183 1.094 4.015 21.865 -0.5383 -0.5213 -0.1979 +46526TIP3 OH251184 1.675 9.250 21.338 -0.1644 -0.4548 -0.3661 +46526TIP3 H151185 1.760 9.288 21.362 -0.6780 0.7477 -0.3979 +46526TIP3 H251186 1.697 9.163 21.304 0.9456 -0.5989 0.6602 +46527TIP3 OH251187 3.593 7.974 2.119 -0.2327 0.1685 0.1943 +46527TIP3 H151188 3.577 8.062 2.083 -1.3774 -0.1285 -0.0776 +46527TIP3 H251189 3.505 7.936 2.126 0.2649 -0.9750 0.2780 +46528TIP3 OH251190 9.902 1.987 1.098 0.2937 0.6045 0.1172 +46528TIP3 H151191 9.900 2.039 1.018 2.3171 2.2245 1.0358 +46528TIP3 H251192 9.886 2.050 1.168 -2.7264 -0.9757 1.0329 +46529TIP3 OH251193 9.341 1.253 20.340 0.0469 -0.9265 -0.2063 +46529TIP3 H151194 9.339 1.214 20.428 -0.5950 0.7484 0.5526 +46529TIP3 H251195 9.253 1.238 20.305 0.6743 -2.7694 -1.1538 +46530TIP3 OH251196 1.784 3.958 0.267 0.1093 -0.3352 0.2974 +46530TIP3 H151197 1.851 3.981 0.202 -2.6176 -0.2250 -2.7104 +46530TIP3 H251198 1.786 4.029 0.331 1.7752 0.4239 -0.5479 +46531TIP3 OH251199 3.664 2.992 2.604 -0.3840 0.7022 0.2071 +46531TIP3 H151200 3.697 2.906 2.630 -0.4545 -0.1489 -2.2278 +46531TIP3 H251201 3.743 3.046 2.597 -0.0463 0.1380 -0.5396 +46532TIP3 OH251202 9.901 10.915 1.421 -0.1984 0.4322 0.3546 +46532TIP3 H151203 9.926 10.991 1.368 1.1775 1.9790 2.9866 +46532TIP3 H251204 9.976 10.857 1.417 -1.0615 -0.6156 -1.2725 +46533TIP3 OH251205 11.250 9.641 3.125 -0.3725 0.1678 -0.0051 +46533TIP3 H151206 11.263 9.617 3.216 2.3366 0.0899 -0.3236 +46533TIP3 H251207 11.251 9.737 3.124 -2.2362 0.2263 0.2083 +46534TIP3 OH251208 2.436 4.195 3.587 -0.3547 -0.2103 0.1655 +46534TIP3 H151209 2.392 4.238 3.514 2.6605 0.5186 -1.3688 +46534TIP3 H251210 2.459 4.109 3.553 1.7447 0.4124 -0.0912 +46535TIP3 OH251211 9.238 5.933 20.591 -0.0351 -0.3057 -0.1248 +46535TIP3 H151212 9.243 5.980 20.508 -1.1191 -0.2688 -0.1770 +46535TIP3 H251213 9.224 6.001 20.656 -0.6931 -0.4634 -0.0943 +46536TIP3 OH251214 0.542 0.492 0.093 0.5639 0.4380 -0.1403 +46536TIP3 H151215 0.466 0.479 0.037 0.0022 1.0595 0.4595 +46536TIP3 H251216 0.617 0.487 0.033 -0.0314 1.3798 -0.9965 +46537TIP3 OH251217 11.725 10.722 20.739 -0.3409 -0.2974 -0.0828 +46537TIP3 H151218 11.694 10.724 20.829 0.6336 2.0843 0.2985 +46537TIP3 H251219 11.667 10.783 20.693 -0.0459 -0.5197 -0.7546 +46538TIP3 OH251220 3.946 0.273 18.330 0.2041 0.3216 -0.6944 +46538TIP3 H151221 3.926 0.324 18.408 1.0076 -1.0131 0.4240 +46538TIP3 H251222 3.942 0.336 18.258 -0.9926 1.4910 0.3499 +46539TIP3 OH251223 7.803 2.816 1.041 0.1752 0.6349 0.0481 +46539TIP3 H151224 7.755 2.897 1.055 1.2858 1.4958 -0.9373 +46539TIP3 H251225 7.793 2.768 1.124 -1.7060 1.0905 0.1340 +46540TIP3 OH251226 8.579 1.275 22.966 -0.2225 -0.4651 -0.2180 +46540TIP3 H151227 8.636 1.272 23.043 -0.0282 0.6850 -0.2881 +46540TIP3 H251228 8.522 1.199 22.975 -0.6258 -0.0142 1.4094 +46541TIP3 OH251229 3.118 10.100 20.020 -0.0720 0.0717 -0.0459 +46541TIP3 H151230 3.075 10.035 19.964 -1.0919 0.0926 0.6829 +46541TIP3 H251231 3.109 10.182 19.972 -1.3252 0.1669 0.3067 +46542TIP3 OH251232 5.548 3.095 20.998 0.4921 0.4113 0.0042 +46542TIP3 H151233 5.597 3.176 21.018 0.6580 0.7719 -1.6783 +46542TIP3 H251234 5.489 3.120 20.927 1.0724 -1.1040 -1.0672 +46543TIP3 OH251235 9.223 2.547 21.203 -0.3330 -0.0161 -0.1919 +46543TIP3 H151236 9.156 2.603 21.163 -1.4401 -0.4601 0.9991 +46543TIP3 H251237 9.301 2.601 21.204 -1.0999 1.1253 -0.0899 +46544TIP3 OH251238 7.869 8.717 22.370 0.2953 -0.1063 -0.0596 +46544TIP3 H151239 7.900 8.749 22.286 1.0406 -0.9600 -0.1172 +46544TIP3 H251240 7.816 8.640 22.349 -0.4177 0.3037 0.1786 +46545TIP3 OH251241 7.429 2.088 19.929 0.2171 0.1424 0.3229 +46545TIP3 H151242 7.446 2.003 19.888 0.2405 0.5196 -0.4618 +46545TIP3 H251243 7.376 2.135 19.866 0.6853 0.9288 0.4982 +46546TIP3 OH251244 9.437 4.783 1.071 0.0229 -0.2601 0.2753 +46546TIP3 H151245 9.418 4.726 1.146 -1.3889 -1.8308 -1.1994 +46546TIP3 H251246 9.365 4.768 1.011 0.1847 2.3145 -0.6839 +46547TIP3 OH251247 4.671 4.996 22.079 -1.0411 0.3026 0.1800 +46547TIP3 H151248 4.712 4.910 22.072 1.8684 1.6489 -0.7200 +46547TIP3 H251249 4.684 5.021 22.171 0.6298 0.8931 -0.1928 +46548TIP3 OH251250 0.385 9.503 3.010 -0.2359 -0.0110 -0.4309 +46548TIP3 H151251 0.417 9.521 3.098 0.1878 0.8483 -0.7538 +46548TIP3 H251252 0.387 9.587 2.965 -2.7671 0.0916 -0.5385 +46549TIP3 OH251253 1.570 5.107 3.289 -0.0699 -0.5407 -0.4126 +46549TIP3 H151254 1.662 5.110 3.263 0.3062 -0.6089 0.8672 +46549TIP3 H251255 1.526 5.166 3.228 0.7166 -0.9482 -1.4053 +46550TIP3 OH251256 2.786 10.398 19.543 0.0840 0.2819 0.4581 +46550TIP3 H151257 2.855 10.439 19.493 -1.1586 1.6722 -0.1677 +46550TIP3 H251258 2.742 10.339 19.481 -0.3224 0.6484 0.3915 +46551TIP3 OH251259 0.552 8.963 20.481 -0.2189 -0.3428 -0.1019 +46551TIP3 H151260 0.549 9.054 20.511 1.4644 -0.0468 -0.7771 +46551TIP3 H251261 0.490 8.960 20.408 1.6796 1.0024 -1.8906 +46552TIP3 OH251262 10.273 5.947 0.613 1.0204 0.2908 -0.2754 +46552TIP3 H151263 10.187 5.926 0.577 2.2372 -1.7492 -2.2368 +46552TIP3 H251264 10.287 6.039 0.590 -0.0887 0.2775 -1.0861 +46553TIP3 OH251265 9.038 7.915 0.797 -0.0615 -0.0421 0.0501 +46553TIP3 H151266 9.074 7.854 0.732 0.7389 1.1649 -0.6709 +46553TIP3 H251267 9.012 7.859 0.870 -0.5677 -1.3897 -1.1078 +46554TIP3 OH251268 9.829 10.369 20.460 -0.3306 -0.1021 0.2349 +46554TIP3 H151269 9.901 10.308 20.478 0.1315 0.7147 1.2141 +46554TIP3 H251270 9.765 10.316 20.412 0.7502 -0.9364 -0.3423 +46555TIP3 OH251271 3.881 2.274 1.846 0.7119 -0.0258 0.2424 +46555TIP3 H151272 3.817 2.216 1.804 1.9956 -1.7066 0.5111 +46555TIP3 H251273 3.959 2.267 1.792 2.0218 -1.3306 2.1594 +46556TIP3 OH251274 10.489 3.612 23.406 0.1804 -1.1347 0.0360 +46556TIP3 H151275 10.457 3.604 23.496 1.6216 -2.8914 0.4386 +46556TIP3 H251276 10.409 3.609 23.353 -0.8524 1.5837 1.2473 +46557TIP3 OH251277 0.490 6.584 0.373 -0.0703 -0.2338 -0.3963 +46557TIP3 H151278 0.577 6.571 0.410 -0.7099 1.2221 1.8162 +46557TIP3 H251279 0.429 6.557 0.442 -1.3183 2.2705 -0.3661 +46558TIP3 OH251280 7.495 2.226 21.583 0.0559 0.3709 0.3928 +46558TIP3 H151281 7.515 2.278 21.661 0.3814 0.0759 0.5085 +46558TIP3 H251282 7.578 2.222 21.535 -0.3651 1.3040 -0.4256 +46559TIP3 OH251283 0.005 6.817 19.550 -0.8514 -1.5242 0.2714 +46559TIP3 H151284 0.097 6.843 19.548 -1.1605 -0.3153 0.5385 +46559TIP3 H251285 0.005 6.729 19.587 0.2227 -1.6903 -0.0926 +46560TIP3 OH251286 10.996 7.805 1.889 -0.1510 -0.1213 0.1696 +46560TIP3 H151287 10.945 7.886 1.896 -1.3674 -0.8462 -0.0434 +46560TIP3 H251288 11.081 7.833 1.855 -0.6207 1.0432 -0.0830 +46561TIP3 OH251289 4.373 2.491 20.696 0.1420 -0.8115 0.1753 +46561TIP3 H151290 4.317 2.492 20.619 1.1553 -1.8808 -0.6090 +46561TIP3 H251291 4.434 2.564 20.682 0.6731 -1.3437 -0.3119 +46562TIP3 OH251292 11.034 2.444 1.065 -0.3601 0.2070 0.1205 +46562TIP3 H151293 11.097 2.474 0.999 -1.8606 3.1059 -0.1359 +46562TIP3 H251294 11.061 2.488 1.146 -1.7773 1.1757 0.0946 +46563TIP3 OH251295 10.580 1.345 20.859 -0.4666 -0.0096 0.6329 +46563TIP3 H151296 10.644 1.286 20.819 -1.5610 -2.3506 2.1015 +46563TIP3 H251297 10.538 1.388 20.785 0.8712 -0.5086 -0.4687 +46564TIP3 OH251298 7.720 6.245 3.077 -0.3141 0.1194 0.3014 +46564TIP3 H151299 7.732 6.305 3.150 1.5147 1.5579 -1.0822 +46564TIP3 H251300 7.713 6.159 3.117 -2.1410 1.0990 2.2898 +46565TIP3 OH251301 3.162 1.078 23.359 -0.1662 -0.7481 0.2371 +46565TIP3 H151302 3.182 1.146 23.424 -1.2368 0.5743 -0.7632 +46565TIP3 H251303 3.239 1.022 23.359 1.2653 1.1311 0.2782 +46566TIP3 OH251304 1.619 6.003 2.840 -0.2442 -0.9849 -0.4959 +46566TIP3 H151305 1.532 5.983 2.874 0.0618 0.4981 1.3350 +46566TIP3 H251306 1.611 6.092 2.804 0.9802 0.1560 1.8247 +46567TIP3 OH251307 4.776 4.322 21.915 0.4495 -0.2867 -0.1667 +46567TIP3 H151308 4.862 4.339 21.953 0.1719 1.3499 -0.1888 +46567TIP3 H251309 4.760 4.398 21.859 -0.5993 -1.0411 -0.9126 +46568TIP3 OH251310 1.045 0.023 23.014 0.0025 -0.7522 0.4885 +46568TIP3 H151311 1.059 0.017 22.920 0.1782 0.0609 0.4566 +46568TIP3 H251312 0.950 0.021 23.025 -0.4456 4.0615 -0.1577 +46569TIP3 OH251313 11.332 4.705 2.745 0.1072 -0.2277 -0.2472 +46569TIP3 H151314 11.426 4.693 2.759 0.5823 -0.7500 -3.2238 +46569TIP3 H251315 11.326 4.771 2.677 -1.7283 0.0590 0.1423 +46570TIP3 OH251316 6.075 3.009 1.163 0.5995 0.2573 0.5541 +46570TIP3 H151317 6.148 3.043 1.113 1.1685 -3.2761 -1.3646 +46570TIP3 H251318 6.113 2.939 1.216 -0.6774 1.4096 3.1289 +46571TIP3 OH251319 1.674 0.134 23.357 -0.2721 0.3171 -0.3112 +46571TIP3 H151320 1.664 0.068 23.425 -0.5222 1.3390 0.6902 +46571TIP3 H251321 1.688 0.085 23.277 1.6311 -0.9436 0.7099 +46572TIP3 OH251322 7.098 7.687 1.368 0.3971 0.1977 0.0996 +46572TIP3 H151323 7.136 7.706 1.454 -0.3998 0.6620 0.3544 +46572TIP3 H251324 7.080 7.773 1.329 2.5385 0.0607 -1.3716 +46573TIP3 OH251325 1.919 7.851 2.359 -0.2671 0.0837 -0.2946 +46573TIP3 H151326 1.972 7.878 2.284 1.4276 1.2361 1.2032 +46573TIP3 H251327 1.976 7.792 2.408 -1.1138 -0.1960 0.3733 +46574TIP3 OH251328 10.541 5.123 21.201 -0.2726 -0.3763 -0.2499 +46574TIP3 H151329 10.474 5.055 21.201 -0.9607 0.2933 -0.5355 +46574TIP3 H251330 10.528 5.171 21.119 2.6235 -2.2082 -1.9575 +46575TIP3 OH251331 1.929 6.708 0.149 0.7326 -0.3598 0.1048 +46575TIP3 H151332 2.011 6.661 0.165 0.8336 -0.1249 0.2765 +46575TIP3 H251333 1.863 6.639 0.144 1.2630 -0.7961 -2.3690 +46576TIP3 OH251334 8.339 2.735 0.618 -0.1644 0.2623 -0.4512 +46576TIP3 H151335 8.268 2.796 0.635 -1.0233 -0.3171 -1.7946 +46576TIP3 H251336 8.300 2.648 0.632 0.3397 -0.0550 -0.9661 +46577TIP3 OH251337 5.262 3.482 2.559 0.7299 0.4396 -0.1492 +46577TIP3 H151338 5.179 3.447 2.528 0.4385 -0.0082 1.0656 +46577TIP3 H251339 5.326 3.453 2.494 0.1711 -0.5487 -0.2846 +46578TIP3 OH251340 9.599 2.212 21.033 0.1161 -0.0267 0.8322 +46578TIP3 H151341 9.535 2.242 20.968 0.6125 0.0782 0.3882 +46578TIP3 H251342 9.545 2.176 21.104 -0.5716 2.7920 1.8588 +46579TIP3 OH251343 9.000 7.385 0.523 -0.3264 0.2962 0.9215 +46579TIP3 H151344 9.054 7.448 0.473 1.3358 -1.2459 0.6693 +46579TIP3 H251345 8.922 7.435 0.547 0.5907 2.2445 0.1185 +46580TIP3 OH251346 9.253 9.977 21.274 -0.1240 -0.5766 -0.2668 +46580TIP3 H151347 9.262 10.066 21.239 1.0178 -0.7463 -0.4454 +46580TIP3 H251348 9.328 9.966 21.332 0.1597 -1.6628 -0.8016 +46581TIP3 OH251349 6.688 10.767 3.265 -0.5137 -0.5588 0.2359 +46581TIP3 H151350 6.755 10.720 3.216 -2.5818 -2.7337 -0.6961 +46581TIP3 H251351 6.605 10.724 3.241 -2.2069 1.6172 1.7420 +46582TIP3 OH251352 3.913 7.038 2.495 -0.3821 -1.1902 0.0726 +46582TIP3 H151353 3.993 7.074 2.534 -1.4281 -0.1578 1.3746 +46582TIP3 H251354 3.885 7.105 2.432 -0.3046 -1.4853 -0.2778 +46583TIP3 OH251355 10.621 5.630 22.636 0.6400 0.0819 0.5090 +46583TIP3 H151356 10.659 5.705 22.590 2.4052 -1.1143 -0.1165 +46583TIP3 H251357 10.617 5.561 22.570 -0.1377 -0.6395 1.2844 +46584TIP3 OH251358 4.241 1.732 1.199 -0.1544 -0.5055 -0.0052 +46584TIP3 H151359 4.177 1.754 1.132 -0.1537 -1.9398 -0.5290 +46584TIP3 H251360 4.201 1.660 1.247 -0.2181 0.6063 1.6732 +46585TIP3 OH251361 6.843 5.455 21.584 0.1959 0.1179 -0.7518 +46585TIP3 H151362 6.900 5.384 21.555 -0.4361 -0.4277 -0.6724 +46585TIP3 H251363 6.863 5.466 21.677 1.6160 1.3026 -1.1563 +46586TIP3 OH251364 9.774 6.942 22.104 -0.2371 0.2219 0.6264 +46586TIP3 H151365 9.694 6.954 22.054 1.9767 -0.2100 -3.4569 +46586TIP3 H251366 9.811 7.030 22.111 -0.9027 0.4046 2.4056 +46587TIP3 OH251367 9.359 5.062 20.746 0.1314 0.3025 -0.4183 +46587TIP3 H151368 9.324 5.116 20.676 0.4133 0.1400 -0.6860 +46587TIP3 H251369 9.305 5.083 20.822 -1.2194 -0.7001 -1.0607 +46588TIP3 OH251370 7.905 2.600 22.719 0.0242 -0.3334 -0.0518 +46588TIP3 H151371 7.838 2.650 22.766 -1.0687 -1.9078 0.1245 +46588TIP3 H251372 7.981 2.602 22.777 -1.3002 -2.2557 1.8918 +46589TIP3 OH251373 0.886 5.805 2.711 0.2221 0.1569 -0.1689 +46589TIP3 H151374 0.793 5.828 2.704 -0.1988 -1.6399 -0.9580 +46589TIP3 H251375 0.902 5.801 2.805 -0.3634 0.9005 -0.0190 +46590TIP3 OH251376 0.765 9.130 3.709 -0.0139 0.1821 -0.2625 +46590TIP3 H151377 0.777 9.212 3.662 0.2954 0.9559 1.1206 +46590TIP3 H251378 0.817 9.141 3.789 1.5041 -2.0348 -0.8406 +46591TIP3 OH251379 3.411 9.210 20.947 -0.0189 0.0683 0.3783 +46591TIP3 H151380 3.480 9.207 21.013 -0.4781 2.8964 1.1533 +46591TIP3 H251381 3.357 9.285 20.973 -2.7928 -1.3809 -0.7821 +46592TIP3 OH251382 7.849 1.398 4.189 -0.5023 -0.7745 0.1332 +46592TIP3 H151383 7.911 1.348 4.137 -1.1405 -2.4138 0.9003 +46592TIP3 H251384 7.764 1.379 4.150 -0.7369 -0.0260 0.2494 +46593TIP3 OH251385 10.267 7.877 22.234 0.2860 -0.0997 -0.5340 +46593TIP3 H151386 10.343 7.933 22.250 -0.8617 0.7912 2.3414 +46593TIP3 H251387 10.202 7.936 22.196 -0.0316 -0.0925 0.0121 +46594TIP3 OH251388 1.907 4.218 0.266 -0.3834 -0.3969 0.1526 +46594TIP3 H151389 1.950 4.299 0.291 1.1688 -0.6398 -1.5256 +46594TIP3 H251390 1.947 4.194 0.182 -2.0775 -1.9559 -0.2842 +46595TIP3 OH251391 3.988 5.693 3.593 -0.0317 0.0124 0.2741 +46595TIP3 H151392 3.892 5.693 3.589 -0.0347 -0.5692 0.1731 +46595TIP3 H251393 4.015 5.770 3.544 -0.4755 0.7371 1.1521 +46596TIP3 OH251394 8.911 3.528 21.945 -0.0212 0.0992 -0.0111 +46596TIP3 H151395 8.937 3.436 21.945 1.8809 0.5819 -0.2777 +46596TIP3 H251396 8.873 3.542 21.858 1.2933 -0.0640 -0.6458 +46597TIP3 OH251397 11.663 8.707 22.322 -0.0570 0.6836 0.2442 +46597TIP3 H151398 11.604 8.778 22.297 -0.3891 0.2009 -0.3564 +46597TIP3 H251399 11.605 8.636 22.350 0.2636 0.5257 0.5166 +46598TIP3 OH251400 5.622 2.167 23.314 0.1848 -0.1552 -0.4124 +46598TIP3 H151401 5.653 2.238 23.370 -0.9874 1.1669 -1.3683 +46598TIP3 H251402 5.529 2.185 23.302 -0.2645 -2.1746 -0.2561 +46599TIP3 OH251403 9.559 7.278 20.884 -0.3710 0.3740 0.1795 +46599TIP3 H151404 9.614 7.205 20.856 -1.9020 -1.0495 0.7407 +46599TIP3 H251405 9.509 7.303 20.806 -0.9002 -0.1540 0.3475 +46600TIP3 OH251406 1.970 2.551 1.785 -1.1329 -0.5284 -0.2463 +46600TIP3 H151407 2.040 2.510 1.836 -0.0474 -0.3512 -1.5380 +46600TIP3 H251408 1.986 2.645 1.793 -0.3008 -0.5249 -1.7673 +46601TIP3 OH251409 0.030 11.207 2.526 -0.1930 -0.6540 -0.2363 +46601TIP3 H151410 0.011 11.286 2.476 -2.1804 0.6774 2.3787 +46601TIP3 H251411 0.049 11.239 2.614 3.4083 -2.8541 -0.0141 +46602TIP3 OH251412 9.849 11.093 21.553 -0.1937 0.1883 -0.1296 +46602TIP3 H151413 9.806 11.119 21.471 -0.0001 0.5323 -0.1232 +46602TIP3 H251414 9.786 11.035 21.595 0.1090 -0.7926 -0.9776 +46603TIP3 OH251415 6.373 5.235 19.621 0.6534 -0.1059 0.8643 +46603TIP3 H151416 6.313 5.169 19.657 0.4650 0.2830 1.2785 +46603TIP3 H251417 6.460 5.201 19.641 0.5685 -0.4307 0.7043 +46604TIP3 OH251418 4.446 8.009 1.457 0.0210 0.2670 -0.1971 +46604TIP3 H151419 4.463 8.101 1.480 -1.0948 0.6142 -0.6892 +46604TIP3 H251420 4.482 8.000 1.369 -2.3740 1.0749 -1.3478 +46605TIP3 OH251421 6.643 9.678 3.499 0.0947 -0.0879 0.4162 +46605TIP3 H151422 6.699 9.703 3.572 -0.7471 -0.0205 1.0562 +46605TIP3 H251423 6.554 9.681 3.535 -0.2596 -1.0105 -0.3357 +46606TIP3 OH251424 1.078 7.891 3.230 -0.1311 -0.4972 0.5528 +46606TIP3 H151425 1.168 7.911 3.205 -0.2737 -1.5579 -1.0229 +46606TIP3 H251426 1.079 7.798 3.253 -1.2022 -1.2335 -1.9505 +46607TIP3 OH251427 1.791 1.609 3.630 -0.1959 0.4091 -0.6379 +46607TIP3 H151428 1.750 1.527 3.603 -1.6648 0.5396 0.9864 +46607TIP3 H251429 1.722 1.675 3.619 0.1666 0.9785 0.3731 +46608TIP3 OH251430 4.005 1.116 0.454 0.1276 -0.0547 0.3840 +46608TIP3 H151431 4.099 1.114 0.434 -0.0612 -0.4067 -0.5607 +46608TIP3 H251432 4.000 1.125 0.549 1.1135 1.6617 0.3184 +46609TIP3 OH251433 7.103 4.936 23.191 0.2145 -0.3055 0.1791 +46609TIP3 H151434 7.128 4.850 23.226 -2.0265 -0.6525 1.0899 +46609TIP3 H251435 7.056 4.916 23.110 1.2230 0.2038 -0.5488 +46610TIP3 OH251436 9.862 3.473 2.230 -0.3663 0.3009 0.0870 +46610TIP3 H151437 9.797 3.504 2.168 -1.0249 -0.4279 0.3998 +46610TIP3 H251438 9.813 3.457 2.311 0.5669 1.7764 0.9996 +46611TIP3 OH251439 7.292 2.252 0.265 -0.0400 -0.0957 -0.1220 +46611TIP3 H151440 7.260 2.259 0.175 0.7149 -0.3984 -0.4180 +46611TIP3 H251441 7.227 2.197 0.310 -0.3807 0.0021 -0.4969 +46612TIP3 OH251442 3.324 7.723 0.983 0.3236 0.7445 -0.0459 +46612TIP3 H151443 3.229 7.720 0.975 0.4238 1.2191 -1.5839 +46612TIP3 H251444 3.354 7.770 0.906 1.8427 0.2284 0.1914 +46613TIP3 OH251445 4.791 0.219 3.684 -0.9070 -0.5255 0.5509 +46613TIP3 H151446 4.796 0.177 3.770 0.5052 1.5456 1.5438 +46613TIP3 H251447 4.699 0.212 3.659 -1.4270 -0.7716 2.4274 +46614TIP3 OH251448 1.063 6.895 22.653 -0.7494 -0.5738 -0.1131 +46614TIP3 H151449 1.045 6.989 22.660 -1.2914 -0.7513 1.4747 +46614TIP3 H251450 1.135 6.889 22.591 -0.6586 0.9010 -0.2046 +46615TIP3 OH251451 0.959 1.934 22.896 -0.7008 0.3426 -0.0189 +46615TIP3 H151452 0.876 1.910 22.855 -0.9947 1.0087 0.1655 +46615TIP3 H251453 1.021 1.867 22.867 -1.3418 -0.2597 -0.0138 +46616TIP3 OH251454 7.949 2.655 20.446 -0.1756 0.4245 -0.0005 +46616TIP3 H151455 7.873 2.675 20.501 0.2448 1.8808 0.1051 +46616TIP3 H251456 7.969 2.739 20.403 1.5985 0.1691 0.2746 +46617TIP3 OH251457 11.519 8.813 23.023 0.2705 -0.0504 0.0883 +46617TIP3 H151458 11.504 8.899 23.062 0.7333 -0.2751 0.7768 +46617TIP3 H251459 11.540 8.832 22.931 -2.3040 0.3965 -0.4966 +46618TIP3 OH251460 8.816 2.327 3.376 0.0311 0.1305 0.2453 +46618TIP3 H151461 8.884 2.333 3.309 -0.1842 0.7300 0.0724 +46618TIP3 H251462 8.754 2.262 3.342 -1.2418 1.9876 -1.2394 +46619TIP3 OH251463 3.729 7.711 2.509 0.0769 -0.2805 -0.1337 +46619TIP3 H151464 3.787 7.785 2.492 -0.6256 0.4439 0.5586 +46619TIP3 H251465 3.701 7.723 2.600 -0.2684 -1.2491 -0.1003 +46620TIP3 OH251466 9.562 1.934 21.354 0.2829 -0.1012 0.0666 +46620TIP3 H151467 9.527 1.845 21.351 -1.0769 0.4209 -0.4608 +46620TIP3 H251468 9.537 1.972 21.270 -0.8549 1.3806 1.0287 +46621TIP3 OH251469 5.981 10.011 22.284 0.6787 0.1619 -0.1334 +46621TIP3 H151470 6.048 10.013 22.352 -0.1958 -0.0922 0.7588 +46621TIP3 H251471 6.028 9.987 22.204 2.0378 2.1760 -0.0207 +46622TIP3 OH251472 2.771 10.408 21.664 -0.1977 -0.1780 -0.0538 +46622TIP3 H151473 2.724 10.418 21.747 -0.0830 -0.7216 0.0831 +46622TIP3 H251474 2.807 10.319 21.668 -0.8537 -0.5048 -1.0239 +46623TIP3 OH251475 6.004 5.275 22.738 0.0166 -0.4140 -0.0039 +46623TIP3 H151476 5.984 5.246 22.649 0.1691 -1.0226 0.1563 +46623TIP3 H251477 6.004 5.195 22.790 -4.4307 0.2937 1.4730 +46624TIP3 OH251478 1.986 8.191 2.941 -0.1879 0.0040 0.1288 +46624TIP3 H151479 2.046 8.231 2.878 -0.5290 -2.2343 -1.7965 +46624TIP3 H251480 2.037 8.182 3.021 1.8404 -1.0627 -1.1899 +46625TIP3 OH251481 8.129 11.605 21.703 -0.0545 -0.3246 -0.1277 +46625TIP3 H151482 8.139 11.548 21.779 0.1653 -1.0224 -0.6677 +46625TIP3 H251483 8.035 11.614 21.691 -0.1514 -2.1252 -1.1467 +46626TIP3 OH251484 7.057 3.609 20.517 -0.4168 -0.3749 0.0413 +46626TIP3 H151485 7.012 3.545 20.461 -1.8960 1.3045 -0.7957 +46626TIP3 H251486 7.071 3.685 20.461 1.3039 0.0652 1.0044 +46627TIP3 OH251487 1.089 6.157 3.606 -0.3800 0.3534 0.3140 +46627TIP3 H151488 1.158 6.132 3.667 0.6606 -0.8186 -1.2557 +46627TIP3 H251489 1.123 6.235 3.562 0.0783 -0.3435 -0.6050 +46628TIP3 OH251490 4.133 6.089 21.639 0.1244 -0.0733 0.1344 +46628TIP3 H151491 4.124 6.115 21.730 0.3969 -1.0439 0.4490 +46628TIP3 H251492 4.100 5.999 21.636 3.1021 -1.2873 -0.0349 +46629TIP3 OH251493 3.830 1.667 2.255 -0.2748 0.5148 -0.0229 +46629TIP3 H151494 3.753 1.708 2.214 0.7096 3.0497 0.4549 +46629TIP3 H251495 3.895 1.661 2.185 -1.2557 -2.9774 -0.8002 +46630TIP3 OH251496 3.981 7.940 23.165 0.1587 -0.0340 0.2405 +46630TIP3 H151497 3.994 8.031 23.192 -0.3118 0.5199 -1.2857 +46630TIP3 H251498 4.013 7.937 23.075 -1.0164 -1.0549 -0.1732 +46631TIP3 OH251499 2.984 10.582 1.648 0.4416 -0.3825 0.5594 +46631TIP3 H151500 2.963 10.521 1.577 -1.4370 -1.6193 2.0727 +46631TIP3 H251501 3.068 10.551 1.682 1.0273 -0.1851 -0.6489 +46632TIP3 OH251502 11.014 10.416 2.761 0.1738 0.1286 0.4189 +46632TIP3 H151503 11.035 10.487 2.701 -1.3004 -0.2828 -0.6468 +46632TIP3 H251504 10.937 10.448 2.809 -0.6640 -0.8281 -0.2549 +46633TIP3 OH251505 3.719 6.176 3.366 0.8678 0.0373 -0.2207 +46633TIP3 H151506 3.765 6.230 3.431 0.5817 1.1070 -0.8975 +46633TIP3 H251507 3.774 6.181 3.288 1.4857 -1.6721 0.0475 +46634TIP3 OH251508 6.275 7.948 2.425 -0.5220 0.3274 0.5280 +46634TIP3 H151509 6.227 7.973 2.346 -0.0386 -1.5525 -0.4093 +46634TIP3 H251510 6.367 7.967 2.404 -0.4314 0.1992 0.7988 +46635TIP3 OH251511 7.134 7.758 2.878 0.8821 -0.1376 -0.1081 +46635TIP3 H151512 7.083 7.738 2.956 1.4164 -1.6940 -0.1164 +46635TIP3 H251513 7.179 7.839 2.898 0.2069 0.0298 0.7875 +46636TIP3 OH251514 3.090 10.258 22.944 -0.2136 -0.3939 0.2934 +46636TIP3 H151515 3.074 10.164 22.933 0.8886 -0.6976 1.0963 +46636TIP3 H251516 3.148 10.281 22.871 -1.5816 -0.0223 -0.6961 +46637TIP3 OH251517 10.020 8.682 1.553 0.2200 -0.3564 -0.2908 +46637TIP3 H151518 10.052 8.635 1.477 -1.3373 0.5219 -1.5549 +46637TIP3 H251519 9.961 8.621 1.596 1.2592 -0.9285 0.3754 +46638TIP3 OH251520 1.403 0.640 3.642 0.3283 0.3319 -0.1785 +46638TIP3 H151521 1.433 0.549 3.642 0.5990 0.4156 0.5414 +46638TIP3 H251522 1.366 0.653 3.729 -1.1656 0.4502 -0.7940 +46639TIP3 OH251523 10.512 8.095 21.124 0.3632 -0.1308 0.4422 +46639TIP3 H151524 10.468 8.123 21.204 2.4437 -0.6377 1.8726 +46639TIP3 H251525 10.496 8.001 21.118 -1.2074 0.1796 -0.7332 +46640TIP3 OH251526 9.123 10.031 1.466 -0.3678 0.5394 0.5119 +46640TIP3 H151527 9.092 10.100 1.525 -1.3264 2.3055 -1.9269 +46640TIP3 H251528 9.125 10.072 1.380 -0.7635 -2.4348 -1.0277 +46641TIP3 OH251529 7.111 8.745 22.032 -0.0165 0.2361 -0.2354 +46641TIP3 H151530 7.123 8.655 22.063 -2.2327 -0.0540 -0.0673 +46641TIP3 H251531 7.037 8.740 21.972 -2.1395 2.3606 1.9954 +46642TIP3 OH251532 11.214 4.430 0.848 -0.4202 0.3321 0.3791 +46642TIP3 H151533 11.235 4.493 0.779 -0.1702 -0.5063 -0.3348 +46642TIP3 H251534 11.283 4.363 0.841 1.3720 1.6672 3.3423 +46643TIP3 OH251535 11.306 5.576 1.761 -0.1762 0.3098 -0.2055 +46643TIP3 H151536 11.319 5.504 1.701 -1.4543 -1.0074 1.0104 +46643TIP3 H251537 11.375 5.566 1.827 -1.2523 -0.7569 0.8001 +46644TIP3 OH251538 8.938 2.297 20.667 0.0042 -0.2220 0.9175 +46644TIP3 H151539 8.849 2.327 20.648 0.1947 0.6093 1.2928 +46644TIP3 H251540 8.956 2.331 20.754 0.5867 -0.6487 0.9662 +46645TIP3 OH251541 9.741 11.372 3.830 0.4035 0.2124 0.3295 +46645TIP3 H151542 9.686 11.332 3.762 -1.0130 2.0482 0.3247 +46645TIP3 H251543 9.796 11.300 3.861 -1.4879 -1.5591 -0.1964 +46646TIP3 OH251544 9.460 2.087 23.044 0.3743 0.2386 -0.1615 +46646TIP3 H151545 9.369 2.104 23.067 0.8018 0.4306 1.5289 +46646TIP3 H251546 9.509 2.154 23.090 1.3759 0.3123 -1.2801 +46647TIP3 OH251547 5.493 6.823 0.478 -0.0728 0.2225 0.0494 +46647TIP3 H151548 5.524 6.882 0.547 0.6642 -0.3259 0.1896 +46647TIP3 H251549 5.555 6.835 0.407 -0.2202 -0.0109 -0.1181 +46648TIP3 OH251550 9.100 7.272 1.261 -0.4908 -0.1816 0.1726 +46648TIP3 H151551 9.092 7.346 1.322 1.9423 0.8248 -0.6000 +46648TIP3 H251552 9.045 7.296 1.187 -0.9305 0.1143 0.5843 +46649TIP3 OH251553 0.072 0.120 22.829 0.1187 -0.0303 -0.3555 +46649TIP3 H151554 0.106 0.030 22.837 -0.3599 -0.3926 -1.9547 +46649TIP3 H251555 0.142 0.168 22.785 0.2414 0.3221 0.2058 +46650TIP3 OH251556 9.302 11.433 1.060 -0.4830 -0.5405 -0.2697 +46650TIP3 H151557 9.244 11.507 1.041 1.0865 0.4290 -1.6072 +46650TIP3 H251558 9.305 11.428 1.155 -1.2196 0.6312 -0.1670 +46651TIP3 OH251559 10.440 7.946 21.754 -0.3064 -0.0701 -0.1982 +46651TIP3 H151560 10.513 7.962 21.694 -1.4500 1.8555 -1.1562 +46651TIP3 H251561 10.364 7.937 21.697 -1.2529 0.7577 0.9031 +46652TIP3 OH251562 11.685 5.942 22.719 0.2882 0.3404 -0.8296 +46652TIP3 H151563 11.768 5.989 22.724 -1.0290 2.8419 -0.4581 +46652TIP3 H251564 11.621 6.010 22.698 -1.7350 -1.4232 -0.7010 +46653TIP3 OH251565 0.775 8.501 3.180 0.3927 -0.5461 0.1374 +46653TIP3 H151566 0.762 8.430 3.117 -1.4467 0.8802 -1.1786 +46653TIP3 H251567 0.749 8.464 3.264 -0.3857 -1.4740 -0.4966 +46654TIP3 OH251568 9.296 9.812 3.372 0.3220 0.3203 0.2260 +46654TIP3 H151569 9.368 9.821 3.435 0.9092 0.8331 -0.5008 +46654TIP3 H251570 9.263 9.723 3.386 -0.4383 0.8594 2.1557 +46655TIP3 OH251571 9.596 2.645 20.912 -0.3844 0.5077 0.2562 +46655TIP3 H151572 9.580 2.738 20.897 -0.0109 0.6886 0.8976 +46655TIP3 H251573 9.531 2.600 20.859 -1.3667 1.1603 0.8735 +46656TIP3 OH251574 5.224 6.049 22.154 0.3838 0.3595 -0.7860 +46656TIP3 H151575 5.246 5.992 22.228 0.6007 -0.2951 -1.3522 +46656TIP3 H251576 5.291 6.032 22.089 -0.4929 0.0229 -1.6226 +46657TIP3 OH251577 10.890 2.695 21.971 -0.3672 -0.1249 -0.5544 +46657TIP3 H151578 10.937 2.611 21.975 -0.3183 -0.2238 -2.2555 +46657TIP3 H251579 10.815 2.683 22.029 1.0842 -0.3438 1.3742 +46658TIP3 OH251580 1.397 7.143 1.583 0.3315 -0.5493 0.3532 +46658TIP3 H151581 1.374 7.050 1.580 0.3283 -0.6693 2.3463 +46658TIP3 H251582 1.315 7.189 1.564 0.1894 -0.9602 -0.0281 +46659TIP3 OH251583 3.077 2.539 22.971 0.6583 -0.1302 0.7291 +46659TIP3 H151584 3.127 2.549 22.890 1.9459 1.2591 1.6440 +46659TIP3 H251585 3.137 2.494 23.030 0.6738 1.1468 1.7039 +46660TIP3 OH251586 3.278 5.815 21.774 0.5159 -0.0358 -0.4291 +46660TIP3 H151587 3.277 5.899 21.820 0.7566 -0.5331 0.5301 +46660TIP3 H251588 3.311 5.753 21.840 1.0660 -0.7436 -1.3489 +46661TIP3 OH251589 11.445 8.633 0.493 0.5273 -0.3565 -0.1608 +46661TIP3 H151590 11.463 8.725 0.474 2.8374 -0.3971 1.4328 +46661TIP3 H251591 11.491 8.585 0.423 1.9921 -0.3021 0.7041 +46662TIP3 OH251592 7.228 3.421 1.630 0.7578 0.2572 -0.4862 +46662TIP3 H151593 7.282 3.487 1.675 1.1649 0.2000 -0.8895 +46662TIP3 H251594 7.153 3.409 1.688 1.9198 -0.8006 0.8515 +46663TIP3 OH251595 1.872 7.171 2.477 0.2318 -0.0492 -0.7738 +46663TIP3 H151596 1.801 7.184 2.540 0.7067 -0.2125 -0.2041 +46663TIP3 H251597 1.866 7.246 2.418 0.6418 0.8113 0.2767 +46664TIP3 OH251598 5.253 2.454 22.791 -0.6372 -0.1147 0.2351 +46664TIP3 H151599 5.160 2.448 22.770 -0.6559 1.5421 -0.3225 +46664TIP3 H251600 5.256 2.511 22.869 -0.0668 0.3439 -0.1171 +46665TIP3 OH251601 8.819 2.490 21.406 -0.5546 0.0951 -0.1254 +46665TIP3 H151602 8.913 2.476 21.411 -0.3419 1.8348 2.2998 +46665TIP3 H251603 8.787 2.465 21.493 -2.0713 1.2001 -0.3368 +46666TIP3 OH251604 1.107 1.390 22.782 -0.2086 -0.4756 0.0431 +46666TIP3 H151605 1.137 1.414 22.870 -0.0165 -1.1844 0.1791 +46666TIP3 H251606 1.072 1.301 22.792 -2.4521 0.3279 -0.0930 +46667TIP3 OH251607 4.971 0.929 21.100 -0.4544 0.1081 -0.3888 +46667TIP3 H151608 4.980 0.916 21.194 1.7872 -0.9622 -0.6793 +46667TIP3 H251609 4.974 1.024 21.088 -1.4658 0.2873 0.6440 +46668TIP3 OH251610 7.045 5.467 1.928 -0.0748 0.0017 0.5737 +46668TIP3 H151611 7.044 5.506 2.015 0.2234 0.6486 0.2953 +46668TIP3 H251612 6.977 5.514 1.879 -0.9580 -1.0554 0.7368 +46669TIP3 OH251613 7.655 0.447 22.418 -0.1806 0.1825 0.0553 +46669TIP3 H151614 7.595 0.499 22.472 0.6379 -0.9387 2.1205 +46669TIP3 H251615 7.619 0.455 22.329 -2.6275 0.6213 1.0005 +46670TIP3 OH251616 0.134 0.965 23.091 -0.1456 0.0327 -0.2910 +46670TIP3 H151617 0.072 0.903 23.129 0.3129 0.2673 0.8560 +46670TIP3 H251618 0.098 1.052 23.110 -0.0792 0.1533 -0.6874 +46671TIP3 OH251619 2.429 8.426 23.375 0.1098 0.2764 -0.7920 +46671TIP3 H151620 2.349 8.378 23.354 0.0518 -0.1667 0.3821 +46671TIP3 H251621 2.402 8.491 23.440 0.7015 0.0849 -0.3455 +46672TIP3 OH251622 2.516 11.163 20.024 -0.3112 -0.0309 -0.2284 +46672TIP3 H151623 2.558 11.087 20.066 0.2443 -0.2978 -1.2256 +46672TIP3 H251624 2.441 11.182 20.080 0.5380 -0.1990 1.0353 +46673TIP3 OH251625 7.363 5.898 19.569 -0.0473 -0.0441 0.3107 +46673TIP3 H151626 7.410 5.815 19.584 0.7703 0.1752 -0.9432 +46673TIP3 H251627 7.315 5.884 19.488 1.7737 1.3724 -1.1096 +46674TIP3 OH251628 0.832 2.913 21.462 0.2779 0.2992 0.0511 +46674TIP3 H151629 0.910 2.911 21.407 -1.1032 1.5180 -2.1001 +46674TIP3 H251630 0.762 2.943 21.404 -1.5557 0.4735 2.1933 +46675TIP3 OH251631 9.961 10.756 0.452 0.0207 0.4209 -0.0197 +46675TIP3 H151632 9.966 10.847 0.479 1.4978 0.1000 0.9381 +46675TIP3 H251633 9.970 10.758 0.356 -1.8723 1.3595 -0.2284 +46676TIP3 OH251634 1.637 6.085 20.390 -0.1794 -0.1727 0.2197 +46676TIP3 H151635 1.573 6.026 20.351 -0.3333 -1.4253 2.2416 +46676TIP3 H251636 1.588 6.136 20.453 0.1575 1.4604 -0.7841 +46677TIP3 OH251637 9.800 2.170 2.134 -0.5093 0.0312 0.3619 +46677TIP3 H151638 9.757 2.230 2.073 0.2898 -1.4457 -1.7761 +46677TIP3 H251639 9.793 2.084 2.092 -0.0052 -1.1035 2.4462 +46678TIP3 OH251640 3.550 10.396 0.234 0.3090 0.1014 0.2752 +46678TIP3 H151641 3.646 10.404 0.230 0.3436 0.1599 1.0494 +46678TIP3 H251642 3.534 10.328 0.299 -0.1614 -0.8703 -0.8247 +46679TIP3 OH251643 11.270 11.056 2.620 0.1306 0.4887 -0.4998 +46679TIP3 H151644 11.365 11.044 2.614 0.5292 0.2943 3.4824 +46679TIP3 H251645 11.259 11.148 2.643 -0.2033 -0.2262 2.7188 +46680TIP3 OH251646 3.731 5.515 20.502 -0.0248 0.4302 -0.1306 +46680TIP3 H151647 3.655 5.472 20.464 0.3451 -1.6761 1.3636 +46680TIP3 H251648 3.698 5.561 20.579 0.2462 -0.8347 0.7601 +46681TIP3 OH251649 10.480 7.898 2.825 -0.3692 -0.6551 -0.2206 +46681TIP3 H151650 10.413 7.965 2.835 -0.0555 -0.4531 0.5554 +46681TIP3 H251651 10.562 7.943 2.846 -0.2390 -1.4696 1.0661 +46682TIP3 OH251652 8.815 6.921 22.270 -0.0693 0.1532 0.2086 +46682TIP3 H151653 8.796 7.015 22.278 -0.7075 0.0950 -0.4886 +46682TIP3 H251654 8.790 6.885 22.355 -1.8843 0.3049 -0.2127 +46683TIP3 OH251655 4.411 7.340 1.672 0.5529 0.6827 -0.2904 +46683TIP3 H151656 4.352 7.415 1.683 -0.4865 -0.2237 0.5216 +46683TIP3 H251657 4.408 7.295 1.756 3.2475 1.1707 0.1375 +46684TIP3 OH251658 5.417 5.128 1.240 -0.3904 -0.3290 0.9587 +46684TIP3 H151659 5.511 5.135 1.258 -0.1920 -0.4161 0.0171 +46684TIP3 H251660 5.385 5.218 1.245 0.5481 0.3627 -2.7681 +46685TIP3 OH251661 8.390 4.198 22.900 -0.0670 -0.0681 -0.0027 +46685TIP3 H151662 8.306 4.164 22.871 0.5757 -1.6093 -0.1778 +46685TIP3 H251663 8.455 4.147 22.851 1.0001 -0.3865 1.6507 +46686TIP3 OH251664 11.630 4.642 0.201 -0.3417 0.3571 -0.2858 +46686TIP3 H151665 11.535 4.628 0.203 0.0165 -2.8498 0.0479 +46686TIP3 H251666 11.654 4.628 0.110 -0.0089 -0.9276 -0.0238 +46687TIP3 OH251667 6.170 0.233 8.959 0.1046 0.0597 0.4701 +46687TIP3 H151668 6.133 0.266 9.041 -1.0675 1.5411 -0.5881 +46687TIP3 H251669 6.208 0.311 8.918 2.2737 -0.9809 0.3867 +46688TIP3 OH251670 4.292 0.658 2.141 -0.0938 0.2485 0.2558 +46688TIP3 H151671 4.369 0.682 2.193 -0.0631 -0.6604 0.6634 +46688TIP3 H251672 4.328 0.626 2.058 -0.0726 0.5468 0.1506 +46689TIP3 OH251673 0.645 5.561 19.409 0.1515 0.1258 0.0787 +46689TIP3 H151674 0.582 5.506 19.362 0.1304 1.1309 -1.1061 +46689TIP3 H251675 0.694 5.607 19.340 -0.0373 1.8134 1.0161 +46690TIP3 OH251676 0.952 9.044 3.383 -0.1845 0.5358 0.3148 +46690TIP3 H151677 1.017 9.001 3.328 -0.6690 0.3825 -0.1371 +46690TIP3 H251678 0.991 9.043 3.471 0.8426 1.2922 -0.1082 +46691TIP3 OH251679 0.327 11.589 23.178 0.4000 -0.7463 0.1398 +46691TIP3 H151680 0.313 11.581 23.084 -0.7644 -0.3474 0.2656 +46691TIP3 H251681 0.339 11.683 23.192 0.0598 -0.7510 0.4587 +46692TIP3 OH251682 11.214 3.642 19.706 -0.1859 -0.3238 0.6252 +46692TIP3 H151683 11.197 3.667 19.615 -0.4003 -0.0536 0.7375 +46692TIP3 H251684 11.216 3.546 19.704 -1.7916 -0.3887 0.5999 +46693TIP3 OH251685 9.051 9.587 2.120 0.5396 -0.3828 -0.0238 +46693TIP3 H151686 9.063 9.636 2.200 0.0457 -1.4599 0.7361 +46693TIP3 H251687 8.957 9.596 2.100 0.8433 0.7026 -1.0421 +46694TIP3 OH251688 4.060 5.755 2.373 0.0979 0.1272 0.6747 +46694TIP3 H151689 3.979 5.758 2.321 -0.4360 -1.8019 1.2960 +46694TIP3 H251690 4.031 5.730 2.461 1.3080 0.0061 1.0556 +46695TIP3 OH251691 1.196 11.034 22.418 -0.0384 0.6322 0.0348 +46695TIP3 H151692 1.290 11.034 22.400 -0.0881 -0.6736 -0.2949 +46695TIP3 H251693 1.160 11.095 22.354 -0.1753 -3.6228 -4.5576 +46696TIP3 OH251694 4.608 4.775 3.936 0.2230 0.4773 0.1309 +46696TIP3 H151695 4.586 4.771 4.029 -0.1170 0.5332 0.0563 +46696TIP3 H251696 4.619 4.869 3.919 -3.2649 0.9042 -0.6553 +46697TIP3 OH251697 5.839 0.188 3.961 0.2319 0.1984 -0.3279 +46697TIP3 H151698 5.842 0.099 3.927 -1.9349 0.6717 -1.9871 +46697TIP3 H251699 5.921 0.199 4.008 0.5354 -2.6701 -0.0356 +46698TIP3 OH251700 10.905 5.122 22.778 0.5961 0.0794 -0.6997 +46698TIP3 H151701 10.857 5.194 22.738 1.8942 0.7335 -1.1209 +46698TIP3 H251702 10.909 5.145 22.871 -0.8012 -0.5160 -0.4647 +46699TIP3 OH251703 7.472 9.508 0.200 0.0612 0.5345 -0.5739 +46699TIP3 H151704 7.379 9.489 0.209 -0.1387 1.6518 -0.1046 +46699TIP3 H251705 7.508 9.500 0.288 0.4669 -0.1275 -0.7913 +46700TIP3 OH251706 4.575 10.623 3.959 -0.5683 0.4206 0.0047 +46700TIP3 H151707 4.634 10.548 3.958 -1.9031 -0.6891 -0.8291 +46700TIP3 H251708 4.532 10.619 4.044 1.5039 2.0945 1.2291 +46701TIP3 OH251709 5.182 2.636 20.539 -0.2113 0.2439 0.0047 +46701TIP3 H151710 5.249 2.695 20.572 1.9600 -1.0847 -1.7329 +46701TIP3 H251711 5.189 2.558 20.594 -1.0726 0.4673 0.4542 +46702TIP3 OH251712 10.322 5.938 4.297 0.0186 0.0880 0.4482 +46702TIP3 H151713 10.257 5.926 4.228 0.0078 0.5580 0.3739 +46702TIP3 H251714 10.299 6.022 4.337 0.3634 0.0848 0.6517 +46703TIP3 OH251715 5.646 0.431 2.301 0.1773 0.0800 -0.0203 +46703TIP3 H151716 5.618 0.496 2.237 1.6172 1.2796 0.4953 +46703TIP3 H251717 5.735 0.407 2.274 -0.4037 -1.8824 -0.3225 +46704TIP3 OH251718 9.469 6.700 21.798 -0.1545 0.4437 0.7197 +46704TIP3 H151719 9.383 6.698 21.842 -0.0345 -1.4710 0.9636 +46704TIP3 H251720 9.458 6.763 21.727 -1.5642 0.7279 1.1500 +46705TIP3 OH251721 0.996 8.957 2.165 -0.5364 -0.3429 0.3731 +46705TIP3 H151722 1.085 8.991 2.155 -0.6764 0.1409 0.7330 +46705TIP3 H251723 0.944 9.007 2.102 -0.6636 -0.1815 0.6033 +46706TIP3 OH251724 2.528 1.342 23.168 -0.1854 0.1048 0.2376 +46706TIP3 H151725 2.577 1.270 23.127 0.3665 0.3652 0.4277 +46706TIP3 H251726 2.447 1.301 23.198 0.0159 -0.3893 0.1275 +46707TIP3 OH251727 1.071 6.112 20.812 -0.3456 -0.5407 -0.7331 +46707TIP3 H151728 0.993 6.167 20.822 -2.5812 -3.6219 0.5742 +46707TIP3 H251729 1.129 6.139 20.883 -0.8010 0.8951 -0.8658 +46708TIP3 OH251730 10.075 1.893 21.642 0.9568 -0.0636 0.0135 +46708TIP3 H151731 10.027 1.847 21.573 1.0862 2.8795 -2.2438 +46708TIP3 H251732 10.154 1.840 21.656 0.1259 -1.6065 -0.8799 +46709TIP3 OH251733 2.306 0.595 1.538 0.2770 -0.3183 -1.2765 +46709TIP3 H151734 2.332 0.666 1.597 1.6321 -0.7459 -1.3305 +46709TIP3 H251735 2.300 0.637 1.452 0.5551 -0.1686 -1.2232 +46710TIP3 OH251736 8.361 6.042 3.957 -0.4460 -0.0986 -0.0067 +46710TIP3 H151737 8.289 6.077 4.009 -1.2246 0.4094 -1.3809 +46710TIP3 H251738 8.440 6.078 3.997 -1.1499 2.2285 -0.5606 +46711TIP3 OH251739 9.710 9.355 2.845 0.3718 -0.0239 0.0505 +46711TIP3 H151740 9.660 9.319 2.773 1.0847 2.1430 -1.6383 +46711TIP3 H251741 9.721 9.282 2.906 -0.3052 -1.9304 -1.9837 +46712TIP3 OH251742 5.411 7.013 23.513 -0.4280 0.0724 0.2516 +46712TIP3 H151743 5.333 7.068 23.515 -0.0948 0.5275 2.4372 +46712TIP3 H251744 5.444 7.013 23.602 2.6275 0.6226 -0.7532 +46713TIP3 OH251745 8.556 1.722 1.150 0.3016 0.4316 0.2579 +46713TIP3 H151746 8.591 1.728 1.239 0.2505 -1.7730 0.4991 +46713TIP3 H251747 8.503 1.642 1.151 -1.5878 1.5769 -1.1600 +46714TIP3 OH251748 5.724 9.466 21.276 -0.2305 0.0192 0.3254 +46714TIP3 H151749 5.689 9.509 21.354 0.4945 0.1585 0.5899 +46714TIP3 H251750 5.696 9.375 21.283 -0.3320 0.0761 0.6522 +46715TIP3 OH251751 7.517 1.802 21.610 -0.1902 -0.3936 -0.1683 +46715TIP3 H151752 7.474 1.873 21.563 0.7767 1.9276 2.1936 +46715TIP3 H251753 7.606 1.835 21.627 0.5186 -2.4453 0.4692 +46716TIP3 OH251754 10.712 10.068 19.892 -0.1535 -0.8329 0.2714 +46716TIP3 H151755 10.777 10.115 19.944 -0.6238 -0.1054 0.2230 +46716TIP3 H251756 10.741 9.977 19.893 0.2821 -0.6943 1.1382 +46717TIP3 OH251757 5.218 6.670 3.280 -0.3274 -0.0811 -0.1976 +46717TIP3 H151758 5.199 6.731 3.209 0.1682 -0.0462 -0.3052 +46717TIP3 H251759 5.154 6.691 3.348 -1.5785 -0.8724 -1.0760 +46718TIP3 OH251760 3.081 8.724 21.956 0.1280 -0.0563 0.7990 +46718TIP3 H151761 3.101 8.635 21.926 0.6497 0.6356 -1.0335 +46718TIP3 H251762 2.987 8.735 21.941 0.1414 -0.1555 0.6483 +46719TIP3 OH251763 9.799 11.188 23.399 -0.6214 -0.0640 -0.2765 +46719TIP3 H151764 9.824 11.246 23.327 1.6185 -0.9116 -0.2547 +46719TIP3 H251765 9.712 11.155 23.375 -0.9328 1.5002 -1.3970 +46720TIP3 OH251766 2.118 2.646 1.424 -0.0608 -0.6177 -0.2444 +46720TIP3 H151767 2.042 2.588 1.436 -1.1219 0.5479 -1.1120 +46720TIP3 H251768 2.112 2.708 1.496 0.2155 -0.6731 -0.1741 +46721TIP3 OH251769 2.786 0.246 20.341 0.1482 0.4840 0.1837 +46721TIP3 H151770 2.875 0.264 20.371 0.5763 -0.7258 -0.2972 +46721TIP3 H251771 2.740 0.212 20.418 0.2699 0.5525 0.2869 +46722TIP3 OH251772 1.274 6.650 1.034 0.0525 0.3474 -0.0776 +46722TIP3 H151773 1.358 6.693 1.048 0.4918 -0.9474 1.5620 +46722TIP3 H251774 1.209 6.718 1.054 0.6573 1.5173 -1.8864 +46723TIP3 OH251775 1.604 10.464 22.065 -0.2805 0.4717 -0.1246 +46723TIP3 H151776 1.633 10.555 22.059 0.9063 0.2557 1.5521 +46723TIP3 H251777 1.540 10.465 22.136 -0.7962 0.1027 -0.5743 +46724TIP3 OH251778 1.770 5.664 22.802 -0.7300 0.5862 -0.5895 +46724TIP3 H151779 1.769 5.653 22.897 0.1914 2.8625 -0.2465 +46724TIP3 H251780 1.688 5.710 22.783 0.1793 2.3609 -0.4898 +46725TIP3 OH251781 3.193 3.956 2.601 -0.5086 0.0617 0.1475 +46725TIP3 H151782 3.197 3.863 2.622 -1.1015 0.1581 0.7057 +46725TIP3 H251783 3.111 3.968 2.554 -0.0655 0.1757 -0.6222 +46726TIP3 OH251784 1.790 8.062 19.635 -0.6246 0.4262 0.5795 +46726TIP3 H151785 1.855 7.992 19.625 -0.6533 0.2063 1.8596 +46726TIP3 H251786 1.706 8.017 19.626 -0.6411 0.7194 -1.1265 +46727TIP3 OH251787 11.477 6.905 2.951 0.0791 0.1316 0.0385 +46727TIP3 H151788 11.542 6.974 2.964 -0.1021 0.3790 -0.3417 +46727TIP3 H251789 11.475 6.893 2.856 0.1225 -0.4101 0.1069 +46728TIP3 OH251790 6.655 10.794 23.187 -0.1985 -0.4201 -0.0189 +46728TIP3 H151791 6.691 10.814 23.273 0.0335 -0.1861 -0.1683 +46728TIP3 H251792 6.639 10.700 23.188 -0.5562 -0.3576 0.4131 +46729TIP3 OH251793 5.590 8.283 1.365 0.4430 -0.3462 -0.0005 +46729TIP3 H151794 5.599 8.246 1.277 -1.2007 -0.3710 -0.1939 +46729TIP3 H251795 5.516 8.235 1.404 1.7995 -1.0939 1.8156 +46730TIP3 OH251796 3.125 11.271 19.302 0.5488 -0.4645 0.7227 +46730TIP3 H151797 3.098 11.193 19.254 1.6216 -0.4723 0.1079 +46730TIP3 H251798 3.174 11.324 19.238 0.0670 0.5981 1.1980 +46731TIP3 OH251799 10.694 9.020 1.661 0.0513 -0.5870 0.9958 +46731TIP3 H151800 10.611 9.047 1.700 0.5538 0.4211 1.3874 +46731TIP3 H251801 10.761 9.064 1.713 0.7681 0.0901 -0.4621 +46732TIP3 OH251802 0.412 3.247 1.695 0.2734 0.3700 0.5457 +46732TIP3 H151803 0.375 3.304 1.762 -0.7890 0.6498 -0.2574 +46732TIP3 H251804 0.475 3.302 1.648 -0.8405 0.9465 -0.3087 +46733TIP3 OH251805 10.693 4.867 21.560 -0.0508 -0.0530 -0.2815 +46733TIP3 H151806 10.777 4.823 21.570 0.1589 0.4918 0.4462 +46733TIP3 H251807 10.715 4.959 21.548 -0.5511 0.1588 0.3581 +46734TIP3 OH251808 4.775 7.536 0.399 -0.3831 0.3500 -0.1785 +46734TIP3 H151809 4.760 7.631 0.394 -0.3972 0.3978 0.6385 +46734TIP3 H251810 4.854 7.522 0.347 1.1505 1.1993 1.7600 +46735TIP3 OH251811 1.611 4.274 22.924 0.2859 0.1090 0.1359 +46735TIP3 H151812 1.629 4.180 22.917 1.9184 0.4501 -0.5833 +46735TIP3 H251813 1.516 4.279 22.940 0.1492 -1.6412 0.0418 +46736TIP3 OH251814 5.131 9.195 3.122 -0.4384 0.2480 0.1268 +46736TIP3 H151815 5.055 9.253 3.129 0.0362 1.4809 -2.9190 +46736TIP3 H251816 5.203 9.255 3.102 0.5221 -1.2023 -0.8970 +46737TIP3 OH251817 2.553 5.632 0.550 0.0313 -0.8415 -0.2258 +46737TIP3 H151818 2.538 5.614 0.643 1.3810 0.2047 0.2318 +46737TIP3 H251819 2.486 5.697 0.528 -1.1729 -2.0946 -0.3748 +46738TIP3 OH251820 4.422 0.957 23.485 0.4066 -0.5513 -0.1549 +46738TIP3 H151821 4.484 0.924 23.550 -0.7903 -0.9331 0.8442 +46738TIP3 H251822 4.383 1.034 23.525 -0.9758 -1.2908 -0.0217 +46739TIP3 OH251823 4.665 7.224 19.689 0.0177 0.1745 0.6237 +46739TIP3 H151824 4.753 7.229 19.651 0.0485 1.8388 0.8271 +46739TIP3 H251825 4.678 7.182 19.774 0.7882 1.2326 1.0551 +46740TIP3 OH251826 10.891 1.822 1.891 -0.1539 0.5162 -0.3143 +46740TIP3 H151827 10.898 1.891 1.824 -0.6244 1.2408 0.3605 +46740TIP3 H251828 10.970 1.769 1.879 0.1170 1.0487 -0.9886 +46741TIP3 OH251829 8.436 0.823 0.533 0.6387 0.3207 -0.3096 +46741TIP3 H151830 8.415 0.888 0.600 1.2077 -1.1811 1.3867 +46741TIP3 H251831 8.370 0.837 0.465 -0.1295 1.7062 0.6785 +46742TIP3 OH251832 9.108 2.087 3.269 0.2730 -0.6763 -0.4247 +46742TIP3 H151833 9.138 2.177 3.256 0.4736 -0.4923 1.0933 +46742TIP3 H251834 9.055 2.068 3.192 0.8433 0.4756 -1.1299 +46743TIP3 OH251835 3.923 5.291 4.091 -0.4072 0.4199 0.3494 +46743TIP3 H151836 4.017 5.310 4.086 -0.2796 -0.0413 0.9168 +46743TIP3 H251837 3.894 5.336 4.170 -0.3164 -0.8229 1.1088 +46744TIP3 OH251838 2.124 2.249 19.731 -0.2135 0.5918 0.1078 +46744TIP3 H151839 2.154 2.232 19.821 -1.1374 -0.0941 0.3074 +46744TIP3 H251840 2.203 2.241 19.677 0.2470 0.4367 0.7930 +46745TIP3 OH251841 4.074 1.244 22.055 -0.0860 -0.0729 -0.3152 +46745TIP3 H151842 4.081 1.263 22.149 1.2981 -0.5591 -0.3020 +46745TIP3 H251843 4.028 1.160 22.051 -1.4112 0.6154 -0.1533 +46746TIP3 OH251844 3.609 5.194 22.961 -0.4149 0.4307 -0.6285 +46746TIP3 H151845 3.676 5.213 22.896 -0.9671 0.4882 -1.1971 +46746TIP3 H251846 3.527 5.195 22.911 -0.8862 0.7989 0.1254 +46747TIP3 OH251847 1.381 0.226 23.403 -0.1094 -0.0836 0.1160 +46747TIP3 H151848 1.462 0.253 23.360 0.2170 -1.1916 -0.0074 +46747TIP3 H251849 1.325 0.195 23.331 -0.8883 1.2414 0.1324 +46748TIP3 OH251850 9.230 7.891 21.111 0.3433 0.2494 0.3033 +46748TIP3 H151851 9.218 7.896 21.016 0.5757 -2.0714 0.0872 +46748TIP3 H251852 9.217 7.798 21.132 -2.3868 1.0757 2.9568 +46749TIP3 OH251853 4.771 7.531 20.690 -0.5799 0.2379 0.1914 +46749TIP3 H151854 4.790 7.541 20.597 -1.5793 -3.1615 -0.5183 +46749TIP3 H251855 4.853 7.555 20.734 1.1276 -1.5248 -1.8293 +46750TIP3 OH251856 6.878 3.805 22.739 -0.1908 0.1318 -0.1369 +46750TIP3 H151857 6.849 3.838 22.654 1.7288 1.0419 -0.4712 +46750TIP3 H251858 6.861 3.877 22.800 2.5533 1.2910 -0.5961 +46751TIP3 OH251859 10.008 0.029 2.409 0.0357 -0.4800 -0.7755 +46751TIP3 H151860 9.997 0.096 2.342 2.8498 1.5634 0.6232 +46751TIP3 H251861 9.958 0.061 2.484 -2.1669 -2.2052 -1.3811 +46752TIP3 OH251862 10.598 1.877 22.601 0.4270 -0.5224 -0.1581 +46752TIP3 H151863 10.543 1.837 22.668 -0.5759 -0.6346 -1.0135 +46752TIP3 H251864 10.537 1.900 22.531 1.2361 0.8906 -0.4387 +46753TIP3 OH251865 7.673 4.997 20.636 0.2757 0.1103 -0.2762 +46753TIP3 H151866 7.758 4.953 20.638 0.3997 0.3267 -0.6230 +46753TIP3 H251867 7.610 4.928 20.618 0.5423 0.1659 -1.5414 +46754TIP3 OH251868 9.772 8.109 1.157 0.2972 -0.2546 0.0162 +46754TIP3 H151869 9.731 8.191 1.131 -0.0590 -0.7432 -1.0111 +46754TIP3 H251870 9.856 8.109 1.112 0.8996 0.1537 1.0991 +46755TIP3 OH251871 4.591 0.872 21.313 0.0354 -1.2344 0.5185 +46755TIP3 H151872 4.635 0.955 21.295 -1.1830 -0.6911 -0.0494 +46755TIP3 H251873 4.547 0.886 21.397 1.9055 -2.1969 1.7162 +46756TIP3 OH251874 9.487 0.812 0.929 0.1011 0.2406 -0.0964 +46756TIP3 H151875 9.528 0.888 0.969 1.6550 -0.8282 0.3995 +46756TIP3 H251876 9.498 0.826 0.835 1.4999 0.0521 0.0221 +46757TIP3 OH251877 11.483 1.495 21.945 -0.2953 -0.1033 -0.0290 +46757TIP3 H151878 11.562 1.494 21.999 -0.5611 3.9319 0.7391 +46757TIP3 H251879 11.516 1.489 21.855 0.3414 -3.9206 0.3018 +46758TIP3 OH251880 1.229 7.452 3.579 -0.1210 0.0404 0.6313 +46758TIP3 H151881 1.212 7.359 3.564 -0.2241 0.3799 -1.9350 +46758TIP3 H251882 1.322 7.456 3.602 0.1941 -0.6494 -0.4003 +46759TIP3 OH251883 3.739 7.097 0.313 -0.2199 0.9309 0.0593 +46759TIP3 H151884 3.694 7.033 0.368 -1.6705 1.7169 -0.1474 +46759TIP3 H251885 3.826 7.061 0.299 -0.7789 -0.6475 0.5153 +46760TIP3 OH251886 7.182 0.448 21.719 -0.3184 -0.1126 -0.0155 +46760TIP3 H151887 7.158 0.414 21.633 -2.2373 -0.6685 0.6831 +46760TIP3 H251888 7.099 0.458 21.765 0.6822 -0.3561 1.9756 +46761TIP3 OH251889 6.510 4.215 3.489 -0.0117 -0.0012 0.3911 +46761TIP3 H151890 6.576 4.273 3.451 -0.6397 0.5918 0.1744 +46761TIP3 H251891 6.465 4.270 3.553 0.4661 -0.7411 1.3756 +46762TIP3 OH251892 2.145 5.500 19.581 0.0359 0.2666 -0.2518 +46762TIP3 H151893 2.125 5.412 19.550 -3.0344 0.4480 0.8699 +46762TIP3 H251894 2.216 5.488 19.643 0.5592 -1.2086 -1.0755 +46763TIP3 OH251895 3.953 10.901 4.289 -0.5764 0.1535 -0.2293 +46763TIP3 H151896 3.944 10.839 4.217 -0.2697 -0.0440 -0.0985 +46763TIP3 H251897 4.028 10.955 4.265 -0.3383 -0.0506 0.0401 +46764TIP3 OH251898 10.628 11.565 22.716 0.2655 -0.3114 -0.1533 +46764TIP3 H151899 10.698 11.513 22.755 -0.1795 -0.4207 0.5219 +46764TIP3 H251900 10.564 11.576 22.787 0.0298 0.5620 -0.4954 +46765TIP3 OH251901 10.698 7.743 0.315 -0.1996 0.3918 -0.5419 +46765TIP3 H151902 10.708 7.787 0.399 -1.3076 1.7244 -1.0564 +46765TIP3 H251903 10.782 7.755 0.271 0.5878 -0.8190 0.5691 +46766TIP3 OH251904 1.606 3.506 3.342 -0.3164 0.2327 -0.0226 +46766TIP3 H151905 1.621 3.518 3.436 -0.1998 0.2866 -0.0485 +46766TIP3 H251906 1.594 3.411 3.332 1.9142 -0.0814 -0.2735 +46767TIP3 OH251907 6.990 1.441 21.529 0.4019 0.2930 0.6284 +46767TIP3 H151908 6.902 1.444 21.490 0.8835 0.7411 -0.4760 +46767TIP3 H251909 7.020 1.352 21.511 1.7006 1.2274 -2.6597 +46768TIP3 OH251910 6.520 7.395 20.404 0.0916 0.1277 -0.1852 +46768TIP3 H151911 6.524 7.462 20.337 -1.0345 -0.8934 -1.3399 +46768TIP3 H251912 6.609 7.362 20.412 0.6845 1.7860 0.4827 +46769TIP3 OH251913 3.335 2.417 23.086 0.2168 0.1573 0.0535 +46769TIP3 H151914 3.408 2.440 23.144 -0.2834 0.3590 0.6072 +46769TIP3 H251915 3.372 2.353 23.026 0.9389 0.4875 0.1311 +46770TIP3 OH251916 0.246 6.039 22.678 0.3000 0.0056 -0.3298 +46770TIP3 H151917 0.325 6.036 22.733 0.5674 3.3064 -0.3314 +46770TIP3 H251918 0.278 6.016 22.590 1.2592 1.0903 -0.2921 +46771TIP3 OH251919 4.115 1.483 0.609 -0.1382 0.3274 -0.0199 +46771TIP3 H151920 4.036 1.476 0.662 -0.3446 -0.2149 -0.3796 +46771TIP3 H251921 4.145 1.392 0.598 1.1633 0.6058 1.0272 +46772TIP3 OH251922 3.370 3.451 0.182 -0.4739 0.0800 -0.1979 +46772TIP3 H151923 3.297 3.410 0.135 0.6401 -1.9342 -0.2971 +46772TIP3 H251924 3.370 3.542 0.152 -2.9611 0.1607 -0.1266 +46773TIP3 OH251925 4.935 5.813 21.082 0.2860 0.1495 0.0910 +46773TIP3 H151926 5.023 5.809 21.121 0.3981 -0.9499 -0.2482 +46773TIP3 H251927 4.935 5.745 21.015 -1.4735 -1.3550 1.4787 +46774TIP3 OH251928 1.190 6.061 23.085 -0.2838 0.2776 -0.0846 +46774TIP3 H151929 1.094 6.058 23.078 -0.4127 0.0661 1.3242 +46774TIP3 H251930 1.208 6.024 23.172 1.1189 -0.1804 -0.5483 +46775TIP3 OH251931 4.567 5.252 1.902 -1.2144 -0.0084 -0.5156 +46775TIP3 H151932 4.646 5.211 1.938 -1.0864 -1.6871 -2.5439 +46775TIP3 H251933 4.503 5.181 1.897 -1.1893 0.0529 -3.5465 +46776TIP3 OH251934 11.083 7.893 23.481 0.3517 -0.2495 -0.0691 +46776TIP3 H151935 11.143 7.877 23.407 0.5313 0.0669 0.0079 +46776TIP3 H251936 11.006 7.840 23.461 0.3783 -0.1301 -0.5085 +46777TIP3 OH251937 4.125 6.872 0.401 0.7950 0.1666 -1.0263 +46777TIP3 H151938 4.085 6.793 0.436 1.6659 0.1798 0.0657 +46777TIP3 H251939 4.179 6.841 0.328 1.0052 -0.2323 -0.7082 +46778TIP3 OH251940 6.876 11.265 22.724 0.4327 -0.1800 -0.0073 +46778TIP3 H151941 6.949 11.292 22.781 -0.4463 0.8399 0.6767 +46778TIP3 H251942 6.851 11.346 22.679 0.0230 -0.6295 -0.5904 +46779TIP3 OH251943 7.984 2.598 0.494 -0.3794 0.5410 0.3038 +46779TIP3 H151944 7.924 2.671 0.485 -1.8403 -0.5756 0.6659 +46779TIP3 H251945 8.024 2.589 0.407 -0.5862 1.4043 0.1107 +46780TIP3 OH251946 4.832 4.252 3.775 0.2249 -0.2519 0.2321 +46780TIP3 H151947 4.780 4.172 3.771 0.7533 -0.5889 0.0420 +46780TIP3 H251948 4.826 4.289 3.687 0.4963 -0.4119 0.1465 +46781TIP3 OH251949 1.301 5.228 3.669 -0.4094 -0.4505 -0.1510 +46781TIP3 H151950 1.353 5.267 3.739 0.5612 -2.3514 0.2768 +46781TIP3 H251951 1.323 5.279 3.591 -1.0064 1.2828 0.7663 +46782TIP3 OH251952 6.069 9.693 0.752 0.2343 -0.2603 0.1352 +46782TIP3 H151953 6.004 9.635 0.793 0.5988 -0.1088 0.9572 +46782TIP3 H251954 6.049 9.690 0.659 -0.3807 -0.9302 0.2803 +46783TIP3 OH251955 5.057 4.512 22.971 0.0900 -0.2685 0.2349 +46783TIP3 H151956 5.046 4.591 23.023 -0.6056 0.7625 -1.3922 +46783TIP3 H251957 5.004 4.446 23.015 -0.7589 0.6687 0.6449 +46784TIP3 OH251958 9.365 5.280 20.390 0.6752 0.4064 0.2636 +46784TIP3 H151959 9.331 5.268 20.478 2.4092 0.5461 1.0052 +46784TIP3 H251960 9.302 5.338 20.347 -0.5306 -0.1954 1.1751 +46785TIP3 OH251961 3.021 10.938 20.939 -0.3434 0.4104 0.3083 +46785TIP3 H151962 2.972 10.857 20.922 1.0726 -0.3064 -0.5976 +46785TIP3 H251963 3.048 10.967 20.852 2.8740 -0.5793 0.8455 +46786TIP3 OH251964 9.869 10.780 2.508 0.0522 -0.7352 0.4108 +46786TIP3 H151965 9.868 10.701 2.454 0.8936 -0.1415 -0.5051 +46786TIP3 H251966 9.879 10.748 2.597 2.6220 -1.6263 -0.1215 +46787TIP3 OH251967 2.374 0.351 19.878 -0.3082 -0.2134 0.0298 +46787TIP3 H151968 2.456 0.302 19.890 0.5010 1.4953 2.3955 +46787TIP3 H251969 2.315 0.315 19.944 -1.9835 -2.1712 -2.3540 +46788TIP3 OH251970 2.056 5.536 1.858 -0.0204 0.4240 0.0121 +46788TIP3 H151971 2.131 5.494 1.817 1.0354 2.0589 0.1827 +46788TIP3 H251972 2.020 5.470 1.918 0.8472 -0.6118 -0.5941 +46789TIP3 OH251973 7.486 6.959 21.908 -0.4426 0.3286 1.0241 +46789TIP3 H151974 7.514 6.990 21.822 1.4047 0.4299 1.6295 +46789TIP3 H251975 7.453 7.037 21.952 -1.8644 0.1870 0.2662 +46790TIP3 OH251976 4.507 6.358 1.655 0.1909 -0.0377 0.4924 +46790TIP3 H151977 4.597 6.350 1.623 1.1294 -0.7566 3.1157 +46790TIP3 H251978 4.470 6.271 1.645 -0.0887 0.1509 -0.1695 +46791TIP3 OH251979 8.389 8.147 22.199 0.1628 -0.3679 -0.0019 +46791TIP3 H151980 8.454 8.215 22.181 -0.1963 0.2003 0.8388 +46791TIP3 H251981 8.441 8.069 22.219 0.5777 -0.1770 -0.3248 +46792TIP3 OH251982 4.012 4.656 20.711 0.3354 0.3276 -1.1100 +46792TIP3 H151983 3.970 4.654 20.625 0.4105 1.9117 -1.2011 +46792TIP3 H251984 4.094 4.704 20.697 -0.6294 2.4792 0.2252 +46793TIP3 OH251985 5.507 7.630 0.991 0.2537 -0.1903 0.1586 +46793TIP3 H151986 5.579 7.586 1.036 -0.9754 -1.9583 0.4661 +46793TIP3 H251987 5.462 7.679 1.060 0.1573 -0.4470 0.2771 +46794TIP3 OH251988 3.356 3.112 18.948 -0.0700 0.0867 0.2744 +46794TIP3 H151989 3.340 3.207 18.952 0.1810 0.1306 0.2652 +46794TIP3 H251990 3.279 3.077 18.902 0.0316 0.3398 -0.0994 +46795TIP3 OH251991 11.021 8.816 2.925 0.7900 -0.0595 -0.1219 +46795TIP3 H151992 10.954 8.752 2.950 0.2609 0.4055 -0.3332 +46795TIP3 H251993 11.020 8.881 2.996 1.6997 -0.5512 0.3671 +46796TIP3 OH251994 1.391 9.245 2.577 0.4201 0.1305 -0.4034 +46796TIP3 H151995 1.422 9.183 2.510 3.6591 1.2137 -0.0751 +46796TIP3 H251996 1.401 9.331 2.536 1.2596 0.7270 0.9811 +46797TIP3 OH251997 10.432 9.987 2.679 0.0095 0.2185 -0.0122 +46797TIP3 H151998 10.447 10.069 2.727 -1.4561 -0.3659 1.5643 +46797TIP3 H251999 10.487 9.923 2.723 -0.3768 -0.0544 0.0818 +46798TIP3 OH252000 10.580 3.048 20.831 -0.3998 0.0428 -0.2349 +46798TIP3 H152001 10.578 3.133 20.787 -3.4704 -0.0140 -0.4041 +46798TIP3 H252002 10.605 3.069 20.921 0.5686 0.8782 -0.6732 +46799TIP3 OH252003 1.284 1.649 21.461 -0.0553 0.3543 -0.4795 +46799TIP3 H152004 1.215 1.707 21.429 -0.4457 -0.0401 -0.3637 +46799TIP3 H252005 1.287 1.578 21.397 0.5588 0.5955 -0.7320 +46800TIP3 OH252006 6.796 0.346 2.400 0.0802 -0.5836 0.1884 +46800TIP3 H152007 6.711 0.345 2.356 0.4482 0.3415 -0.6024 +46800TIP3 H252008 6.777 0.378 2.488 -0.3160 0.4066 -0.2322 +46801TIP3 OH252009 10.453 2.226 22.138 0.0200 -0.1653 -0.5490 +46801TIP3 H152010 10.537 2.246 22.098 -0.2240 0.8473 -0.5849 +46801TIP3 H252011 10.444 2.131 22.130 1.2419 -0.3094 -0.3599 +46802TIP3 OH252012 5.090 6.488 0.074 0.5523 0.1992 0.2527 +46802TIP3 H152013 5.138 6.408 0.095 0.4488 -0.0402 -0.3972 +46802TIP3 H252014 5.012 6.483 0.130 0.3219 -0.3834 -0.1037 +46803TIP3 OH252015 11.479 3.556 19.873 -0.3647 0.1844 0.1671 +46803TIP3 H152016 11.477 3.547 19.778 -1.0975 -0.3796 0.2321 +46803TIP3 H252017 11.418 3.627 19.893 -0.5801 -0.0222 0.2499 +46804TIP3 OH252018 1.156 3.888 0.371 -0.0341 0.5816 -0.2705 +46804TIP3 H152019 1.231 3.843 0.411 0.1134 0.3593 -0.7897 +46804TIP3 H252020 1.092 3.818 0.357 -1.0989 1.0571 1.8725 +46805TIP3 OH252021 7.964 2.379 20.564 0.4025 -0.8940 -0.3564 +46805TIP3 H152022 7.972 2.464 20.520 0.1024 -0.7563 -0.1454 +46805TIP3 H252023 7.871 2.373 20.587 0.4988 -1.1109 -0.0320 +46806TIP3 OH252024 8.478 10.856 20.538 -0.3246 -0.1222 0.2041 +46806TIP3 H152025 8.571 10.854 20.515 0.0815 1.1445 1.5698 +46806TIP3 H252026 8.461 10.948 20.559 -2.4730 0.1312 -2.1463 +46807TIP3 OH252027 8.892 5.838 23.211 -0.1034 0.2105 0.2607 +46807TIP3 H152028 8.893 5.926 23.249 -2.0203 0.9654 -1.2314 +46807TIP3 H252029 8.970 5.835 23.155 -0.5500 1.3670 -0.4526 +46808TIP3 OH252030 0.207 3.334 3.521 0.2503 -0.2295 0.8674 +46808TIP3 H152031 0.221 3.273 3.449 0.8298 0.2708 0.5497 +46808TIP3 H252032 0.119 3.369 3.507 -0.7931 -2.2485 2.0082 +46809TIP3 OH252033 11.338 0.770 22.479 0.1464 0.4754 -0.1420 +46809TIP3 H152034 11.299 0.748 22.563 -0.0303 -0.0216 -0.3500 +46809TIP3 H252035 11.264 0.797 22.425 0.0503 -0.5898 -0.5790 +46810TIP3 OH252036 3.220 11.015 22.674 0.4947 -0.8481 -0.2005 +46810TIP3 H152037 3.172 10.987 22.597 -0.0212 1.0182 -0.6234 +46810TIP3 H252038 3.238 10.935 22.723 -0.9258 -1.8437 -1.2520 +46811TIP3 OH252039 6.128 3.971 22.869 0.3895 0.0136 0.1547 +46811TIP3 H152040 6.033 3.975 22.859 0.5415 -0.8181 -2.3539 +46811TIP3 H252041 6.161 4.039 22.810 1.3826 -0.1392 0.5116 +46812TIP3 OH252042 6.384 4.460 0.026 -0.1373 0.6406 -0.3754 +46812TIP3 H152043 6.307 4.414 0.061 0.2910 0.6429 0.5866 +46812TIP3 H252044 6.349 4.512 -0.046 -0.3674 -2.6684 -2.9152 +46813TIP3 OH252045 11.191 1.106 21.327 -0.0785 0.2305 -0.5521 +46813TIP3 H152046 11.170 1.150 21.245 -0.9439 0.2300 -0.3369 +46813TIP3 H252047 11.194 1.176 21.392 0.3140 0.1937 -0.5260 +46814TIP3 OH252048 8.887 4.880 23.208 -0.1856 0.1403 0.0537 +46814TIP3 H152049 8.897 4.868 23.114 -1.0196 -2.1219 0.1892 +46814TIP3 H252050 8.879 4.791 23.243 2.7486 0.6948 2.6128 +46815TIP3 OH252051 10.867 2.277 1.781 -0.0795 0.2958 0.6914 +46815TIP3 H152052 10.783 2.245 1.815 -0.4171 0.6643 0.2095 +46815TIP3 H252053 10.917 2.299 1.860 -1.2150 2.0626 0.9662 +46816TIP3 OH252054 4.138 10.729 1.058 0.5137 0.4201 -0.1036 +46816TIP3 H152055 4.231 10.714 1.043 0.6827 0.6479 0.6722 +46816TIP3 H252056 4.127 10.722 1.153 -0.2636 0.3779 -0.1852 +46817TIP3 OH252057 4.183 4.812 3.355 0.0364 -0.0981 -0.5044 +46817TIP3 H152058 4.147 4.787 3.440 1.9181 1.0290 0.6676 +46817TIP3 H252059 4.106 4.832 3.302 -1.1607 -0.5106 1.0094 +46818TIP3 OH252060 5.134 7.150 19.895 0.2768 0.4608 0.3440 +46818TIP3 H152061 5.190 7.204 19.950 1.3201 0.0246 -0.2521 +46818TIP3 H252062 5.179 7.066 19.890 -0.2174 0.2320 -0.4951 +46819TIP3 OH252063 1.749 4.109 3.000 0.4861 0.0919 -0.3369 +46819TIP3 H152064 1.784 4.043 2.941 -1.7723 -0.7084 -0.8564 +46819TIP3 H252065 1.688 4.061 3.057 0.3135 1.3850 0.6218 +46820TIP3 OH252066 2.127 5.454 1.121 -0.1308 -0.0401 -0.9271 +46820TIP3 H152067 2.099 5.536 1.162 0.6060 0.7069 -1.8794 +46820TIP3 H252068 2.120 5.389 1.191 -1.0455 0.7584 -0.2471 +46821TIP3 OH252069 5.238 8.744 23.513 0.0646 0.4347 0.3702 +46821TIP3 H152070 5.219 8.705 23.427 -0.3636 -0.1186 0.7116 +46821TIP3 H252071 5.189 8.691 23.575 1.7178 -0.2313 1.1517 +46822TIP3 OH252072 5.039 8.559 3.206 0.0640 0.0465 -0.1776 +46822TIP3 H152073 5.085 8.543 3.124 -1.1411 -0.2456 -0.8191 +46822TIP3 H252074 4.967 8.618 3.183 -0.2802 -0.0247 0.6615 +46823TIP3 OH252075 11.343 9.575 2.440 0.1779 0.5368 -0.3612 +46823TIP3 H152076 11.409 9.627 2.487 1.7501 -1.1923 -0.5337 +46823TIP3 H252077 11.371 9.484 2.453 -3.5578 -0.5538 1.6866 +46824TIP3 OH252078 1.839 10.283 20.445 -0.0096 -0.1659 -0.1963 +46824TIP3 H152079 1.801 10.199 20.417 0.8128 -0.2303 -1.1884 +46824TIP3 H252080 1.856 10.272 20.539 -0.1607 -1.0125 -0.2618 +46825TIP3 OH252081 4.075 8.007 3.038 -0.3823 0.0900 -0.2915 +46825TIP3 H152082 4.125 8.078 2.998 -1.6071 0.6107 -0.9502 +46825TIP3 H252083 4.123 7.927 3.014 0.5338 0.6182 -0.2606 +46826TIP3 OH252084 3.511 6.553 21.772 0.1954 0.1775 -0.4585 +46826TIP3 H152085 3.486 6.607 21.846 -1.9181 0.1170 -1.0563 +46826TIP3 H252086 3.554 6.613 21.711 -0.4099 0.7785 -0.2970 +46827TIP3 OH252087 2.582 3.795 0.516 0.5264 0.0504 -0.0837 +46827TIP3 H152088 2.632 3.869 0.479 -0.0660 0.2002 -0.5933 +46827TIP3 H252089 2.493 3.829 0.526 -0.2194 -1.1653 -2.1271 +46828TIP3 OH252090 9.505 6.222 1.318 -0.4359 -0.1916 -0.1659 +46828TIP3 H152091 9.421 6.212 1.275 -0.3686 -0.6896 -0.1853 +46828TIP3 H252092 9.569 6.194 1.253 -0.1296 1.5849 -0.6861 +46829TIP3 OH252093 0.073 0.762 1.330 0.2751 0.8316 0.1643 +46829TIP3 H152094 0.001 0.802 1.377 -0.8407 0.9861 -1.6118 +46829TIP3 H252095 0.058 0.668 1.339 -0.1185 0.8638 -0.1693 +46830TIP3 OH252096 4.592 1.490 2.195 -0.7218 -0.1030 -0.6141 +46830TIP3 H152097 4.688 1.487 2.194 -0.7491 -1.3398 -0.4525 +46830TIP3 H252098 4.571 1.569 2.245 0.2145 -0.3912 0.2669 +46831TIP3 OH252099 10.935 4.172 1.805 0.1900 0.1833 0.3214 +46831TIP3 H152100 10.943 4.263 1.833 0.4671 0.0419 0.7136 +46831TIP3 H252101 11.008 4.127 1.848 1.8273 0.3189 -2.1550 +46832TIP3 OH252102 7.220 7.017 20.439 0.5713 0.3569 0.0666 +46832TIP3 H152103 7.283 6.953 20.407 -0.9850 -0.4845 -1.5024 +46832TIP3 H252104 7.273 7.088 20.475 2.4273 0.1217 -2.0476 +46833TIP3 OH252105 11.018 1.485 21.101 -0.6764 0.0849 -0.1948 +46833TIP3 H152106 10.964 1.552 21.059 1.6359 2.6128 0.6128 +46833TIP3 H252107 11.021 1.511 21.193 1.2119 -0.4394 -0.0737 +46834TIP3 OH252108 9.632 8.642 0.402 0.0742 -0.4497 -0.1073 +46834TIP3 H152109 9.682 8.602 0.474 0.6271 -1.6784 -1.1397 +46834TIP3 H252110 9.678 8.724 0.385 -1.0642 0.7251 2.0291 +46835TIP3 OH252111 5.593 11.305 1.691 0.2663 0.8836 0.7089 +46835TIP3 H152112 5.504 11.332 1.715 -0.5404 -1.2553 0.3274 +46835TIP3 H252113 5.625 11.376 1.635 -1.3271 1.5255 0.5482 +46836TIP3 OH252114 8.810 4.325 3.436 1.0827 -0.4681 0.7078 +46836TIP3 H152115 8.756 4.263 3.485 -0.6266 -0.6730 -1.2558 +46836TIP3 H252116 8.761 4.407 3.439 -0.3981 -1.0638 -2.4762 +46837TIP3 OH252117 10.154 1.164 20.565 -0.2317 0.0774 -0.1185 +46837TIP3 H152118 10.213 1.191 20.495 0.4868 -1.1928 -0.0245 +46837TIP3 H252119 10.168 1.070 20.573 -0.2953 0.2047 1.7552 +46838TIP3 OH252120 6.689 0.704 1.255 -0.5497 -0.0409 -0.6240 +46838TIP3 H152121 6.615 0.747 1.299 0.1150 -1.4470 2.0611 +46838TIP3 H252122 6.669 0.611 1.260 0.5743 -0.3431 -1.4865 +46839TIP3 OH252123 8.505 9.157 20.210 0.2217 -0.4462 0.5827 +46839TIP3 H152124 8.536 9.081 20.259 2.6637 -0.5978 -1.0297 +46839TIP3 H252125 8.501 9.228 20.274 0.0362 -1.3896 1.6505 +46840TIP3 OH252126 2.255 0.068 19.972 -0.0543 0.1245 -0.2650 +46840TIP3 H152127 2.235 0.144 20.028 0.2320 0.4820 -0.6435 +46840TIP3 H252128 2.287 0.002 20.033 -0.7336 0.1402 0.1304 +46841TIP3 OH252129 1.619 6.462 0.306 -0.0583 -0.6397 0.2109 +46841TIP3 H152130 1.534 6.419 0.310 -1.2767 1.6048 0.0422 +46841TIP3 H252131 1.653 6.442 0.219 -1.4738 0.2578 -0.5854 +46842TIP3 OH252132 9.327 0.181 22.693 -0.2036 0.0154 0.1489 +46842TIP3 H152133 9.305 0.272 22.713 0.3523 0.1963 -0.0317 +46842TIP3 H252134 9.313 0.173 22.598 3.0279 0.9213 -0.5338 +46843TIP3 OH252135 9.437 8.616 21.001 0.7849 -0.2937 0.2384 +46843TIP3 H152136 9.407 8.611 21.092 -2.6558 -1.1189 -0.7914 +46843TIP3 H252137 9.482 8.533 20.987 2.5075 0.3702 1.4657 +46844TIP3 OH252138 2.912 5.201 1.455 0.0656 -0.4747 -0.5742 +46844TIP3 H152139 2.988 5.239 1.499 0.0435 -0.3544 -0.6408 +46844TIP3 H252140 2.850 5.273 1.446 -0.6589 -0.9038 0.7974 +46845TIP3 OH252141 8.329 7.567 22.308 -0.3236 0.1910 -0.3097 +46845TIP3 H152142 8.302 7.658 22.318 -1.3095 -0.1003 -0.2516 +46845TIP3 H252143 8.306 7.545 22.218 2.1758 0.7143 -1.1705 +46846TIP3 OH252144 8.784 4.027 1.478 0.2634 -0.2542 -0.3240 +46846TIP3 H152145 8.819 4.079 1.551 2.4961 -0.8592 -0.8986 +46846TIP3 H252146 8.717 4.084 1.439 0.5469 0.9605 0.8665 +46847TIP3 OH252147 1.162 0.603 20.163 0.0842 -0.2064 0.0036 +46847TIP3 H152148 1.182 0.571 20.251 0.5950 -1.2529 -0.4708 +46847TIP3 H252149 1.159 0.698 20.172 2.0408 -0.1717 0.7737 +46848TIP3 OH252150 0.760 11.320 23.380 -0.6376 -0.4861 -0.0093 +46848TIP3 H152151 0.704 11.398 23.382 0.7867 0.5925 -0.2790 +46848TIP3 H252152 0.764 11.297 23.287 0.3078 0.1775 -0.1480 +46849TIP3 OH252153 4.951 10.737 2.176 -0.1950 0.1099 -0.5534 +46849TIP3 H152154 4.976 10.773 2.261 1.9546 1.3176 -1.5867 +46849TIP3 H252155 5.027 10.684 2.150 -1.3997 -1.3854 -1.1269 +46850TIP3 OH252156 10.080 0.595 1.990 0.0850 -0.6097 0.2043 +46850TIP3 H152157 10.162 0.551 2.012 -0.8871 -2.2761 0.6926 +46850TIP3 H252158 10.015 0.556 2.049 -0.9190 1.2799 0.4314 +46851TIP3 OH252159 4.303 3.545 18.764 -0.2010 -0.7659 -0.3197 +46851TIP3 H152160 4.249 3.622 18.780 -0.6586 -0.8166 -1.4968 +46851TIP3 H252161 4.389 3.580 18.742 0.5455 -0.7050 2.4141 +46852TIP3 OH252162 8.611 9.357 22.718 0.0109 -0.0361 -0.3507 +46852TIP3 H152163 8.531 9.345 22.769 0.2315 -0.1736 -0.0325 +46852TIP3 H252164 8.590 9.429 22.658 0.4253 1.6274 1.3888 +46853TIP3 OH252165 4.551 11.640 21.561 0.0697 0.1462 -0.1694 +46853TIP3 H152166 4.596 11.614 21.641 -1.5011 -0.6165 0.5195 +46853TIP3 H252167 4.576 11.574 21.496 2.1111 1.3069 -0.6310 +46854TIP3 OH252168 5.375 10.845 3.008 0.2367 -0.3836 -0.7330 +46854TIP3 H152169 5.413 10.815 3.091 -0.6494 -0.3345 -0.2976 +46854TIP3 H252170 5.395 10.774 2.946 1.0730 -0.3331 -0.5332 +46855TIP3 OH252171 0.455 2.230 22.503 -0.3240 -0.1872 -0.3258 +46855TIP3 H152172 0.492 2.211 22.589 -0.6151 0.1010 -0.1315 +46855TIP3 H252173 0.489 2.317 22.482 0.7612 -0.7724 -1.0685 +46856TIP3 OH252174 2.776 2.600 1.448 -0.4407 -0.2063 0.2585 +46856TIP3 H152175 2.711 2.628 1.384 -0.3415 -0.6498 -0.0435 +46856TIP3 H252176 2.743 2.632 1.532 -0.9039 -0.1895 0.0722 +46857TIP3 OH252177 6.903 2.956 0.441 -0.5456 0.4883 0.4610 +46857TIP3 H152178 6.881 2.888 0.377 -0.3436 1.5233 -0.7492 +46857TIP3 H252179 6.840 2.942 0.512 -1.7479 0.1880 -0.6096 +46858TIP3 OH252180 11.044 5.501 0.807 -0.5994 0.0435 0.4048 +46858TIP3 H152181 11.066 5.409 0.821 2.5085 0.7855 1.3421 +46858TIP3 H252182 10.950 5.502 0.792 -0.9562 -3.1267 1.7196 +46859TIP3 OH252183 1.047 7.704 0.095 0.4738 0.0937 -0.4430 +46859TIP3 H152184 1.023 7.785 0.051 -4.2070 -1.7690 -1.9358 +46859TIP3 H252185 0.994 7.704 0.175 3.1346 -0.0269 1.4551 +46860TIP3 OH252186 1.547 5.191 21.115 0.7561 -0.0079 -0.2218 +46860TIP3 H152187 1.615 5.166 21.178 0.3449 1.5062 0.8790 +46860TIP3 H252188 1.467 5.149 21.148 0.4652 1.0791 0.5257 +46861TIP3 OH252189 6.189 1.295 0.907 0.2527 -0.2329 -0.3662 +46861TIP3 H152190 6.139 1.225 0.949 -0.0429 0.0564 -0.2270 +46861TIP3 H252191 6.225 1.345 0.980 0.0592 0.0439 -0.4601 +46862TIP3 OH252192 9.690 5.201 3.553 -0.6727 -0.4586 0.2937 +46862TIP3 H152193 9.772 5.213 3.505 -0.5628 1.8398 0.9663 +46862TIP3 H252194 9.711 5.136 3.620 0.6708 0.2007 0.5478 +46863TIP3 OH252195 7.622 6.293 19.956 0.2379 0.3379 -0.0303 +46863TIP3 H152196 7.585 6.285 19.868 -0.9220 0.7639 0.4007 +46863TIP3 H252197 7.612 6.386 19.978 0.0149 0.1390 0.7478 +46864TIP3 OH252198 9.872 4.374 1.515 -0.3370 -0.2725 0.4422 +46864TIP3 H152199 9.808 4.334 1.457 -0.9150 2.9890 -1.3787 +46864TIP3 H252200 9.824 4.391 1.596 -1.1232 0.0990 -0.0985 +46865TIP3 OH252201 3.072 4.990 1.575 0.0105 0.3071 -0.3456 +46865TIP3 H152202 3.040 4.912 1.620 0.7551 -0.3753 -0.9797 +46865TIP3 H252203 2.995 5.046 1.566 -0.4497 -0.1797 0.4535 +46866TIP3 OH252204 2.821 0.790 21.052 -0.0472 -0.1387 -0.0382 +46866TIP3 H152205 2.780 0.705 21.035 -2.1397 0.4009 1.9353 +46866TIP3 H252206 2.800 0.842 20.974 -1.0315 -0.6326 -0.1214 +46867TIP3 OH252207 11.350 6.762 1.028 -0.8735 0.9252 -0.8146 +46867TIP3 H152208 11.395 6.700 1.087 -2.1371 1.7988 1.1860 +46867TIP3 H252209 11.403 6.763 0.949 1.0699 -0.1479 0.3938 +46868TIP3 OH252210 5.304 9.945 3.467 0.2062 -1.0811 -0.0484 +46868TIP3 H152211 5.385 9.977 3.507 1.4966 -1.8945 -1.8624 +46868TIP3 H252212 5.236 9.964 3.532 1.1997 3.0320 0.0760 +46869TIP3 OH252213 5.664 1.116 0.619 -0.0922 -0.0728 1.3367 +46869TIP3 H152214 5.634 1.159 0.699 0.3528 0.7416 1.0802 +46869TIP3 H252215 5.752 1.150 0.605 -0.4584 0.4234 0.0789 +46870TIP3 OH252216 6.665 5.860 20.490 0.1579 -0.4287 -0.4673 +46870TIP3 H152217 6.740 5.820 20.447 -0.1230 -1.7757 0.2420 +46870TIP3 H252218 6.636 5.795 20.555 0.6429 1.4986 1.8570 +46871TIP3 OH252219 8.346 2.574 3.536 0.1768 -0.5582 -0.4341 +46871TIP3 H152220 8.330 2.482 3.516 1.0037 -0.9643 0.6384 +46871TIP3 H252221 8.290 2.622 3.476 -3.5544 -1.8099 1.6840 +46872TIP3 OH252222 2.779 3.455 2.763 -0.1035 0.1481 -0.4913 +46872TIP3 H152223 2.829 3.523 2.717 -0.3070 -0.0741 -1.0593 +46872TIP3 H252224 2.793 3.473 2.856 0.9342 0.1666 -0.6361 +46873TIP3 OH252225 7.676 8.402 23.545 0.0580 0.0551 -0.0577 +46873TIP3 H152226 7.753 8.412 23.489 2.0836 -0.0233 2.5157 +46873TIP3 H252227 7.629 8.485 23.535 -0.4300 -0.4437 -2.7938 +46874TIP3 OH252228 4.079 5.000 19.937 0.2146 0.5641 0.0012 +46874TIP3 H152229 4.168 4.981 19.966 0.8942 0.0240 -2.2236 +46874TIP3 H252230 4.089 5.075 19.878 -0.5069 -0.5498 -1.6018 +46875TIP3 OH252231 0.599 2.822 3.061 -0.0923 -0.3108 0.8303 +46875TIP3 H152232 0.586 2.858 2.973 1.5288 -0.4433 0.5200 +46875TIP3 H252233 0.607 2.899 3.117 0.3688 -0.2082 0.6267 +46876TIP3 OH252234 8.788 1.000 22.313 -0.1141 0.1033 0.2367 +46876TIP3 H152235 8.795 0.930 22.378 0.2351 -0.1542 -0.0736 +46876TIP3 H252236 8.746 0.959 22.238 -0.4336 0.3775 0.2631 +46877TIP3 OH252237 10.322 0.703 21.076 0.2647 0.8479 -0.7678 +46877TIP3 H152238 10.310 0.785 21.030 -1.2771 0.4874 -1.0533 +46877TIP3 H252239 10.322 0.727 21.169 -0.7308 1.1298 -0.8279 +46878TIP3 OH252240 4.127 4.068 22.117 0.2182 -0.2025 0.2894 +46878TIP3 H152241 4.080 4.119 22.052 1.2921 -0.8959 -1.0854 +46878TIP3 H252242 4.121 3.978 22.086 0.3493 -0.6229 1.4248 +46879TIP3 OH252243 5.720 9.390 22.667 -0.3711 0.2369 0.2609 +46879TIP3 H152244 5.716 9.462 22.603 -3.2568 0.1112 0.1699 +46879TIP3 H252245 5.764 9.428 22.743 -0.2186 1.5431 -0.4521 +46880TIP3 OH252246 3.655 5.803 23.467 -0.1698 0.3515 0.2166 +46880TIP3 H152247 3.706 5.830 23.544 -0.2201 0.6867 0.1334 +46880TIP3 H252248 3.578 5.860 23.468 -0.2646 0.2268 0.0236 +46881TIP3 OH252249 1.211 5.425 2.499 -0.0485 -0.3009 0.2204 +46881TIP3 H152250 1.148 5.495 2.516 0.4939 0.0912 0.6608 +46881TIP3 H252251 1.264 5.421 2.578 0.5252 -0.5722 -0.1712 +46882TIP3 OH252252 5.549 5.540 23.010 -0.0098 0.1581 0.2557 +46882TIP3 H152253 5.626 5.529 23.066 -0.1556 1.1942 0.6910 +46882TIP3 H252254 5.517 5.627 23.032 -0.8804 0.0240 -0.4582 +46883TIP3 OH252255 0.947 10.842 3.418 -0.1625 -0.2873 -0.4576 +46883TIP3 H152256 0.962 10.852 3.512 -1.4601 -1.4477 -0.0978 +46883TIP3 H252257 0.866 10.791 3.411 0.3609 -0.9816 -2.1941 +46884TIP3 OH252258 6.598 8.731 1.844 0.3452 -0.0997 -0.6369 +46884TIP3 H152259 6.511 8.699 1.822 -0.5082 0.5415 1.5848 +46884TIP3 H252260 6.614 8.801 1.781 -1.0045 0.1712 -0.6992 +46885TIP3 OH252261 7.237 8.466 21.085 1.0737 -0.2505 0.4413 +46885TIP3 H152262 7.332 8.476 21.088 0.9423 0.9867 1.3843 +46885TIP3 H252263 7.222 8.371 21.088 2.2274 -0.4658 3.9612 +46886TIP3 OH252264 10.431 10.554 22.120 -0.1606 0.2160 -0.4240 +46886TIP3 H152265 10.362 10.561 22.186 1.8862 0.5202 1.7964 +46886TIP3 H252266 10.391 10.590 22.040 -3.6685 -2.7499 -0.2412 +46887TIP3 OH252267 9.198 8.064 20.033 0.0006 -0.3118 -0.2353 +46887TIP3 H152268 9.289 8.041 20.054 0.4381 0.1962 -1.4738 +46887TIP3 H252269 9.205 8.117 19.954 -1.4726 -1.4032 -1.1509 +46888TIP3 OH252270 2.947 10.114 1.354 0.0614 -0.4273 0.3963 +46888TIP3 H152271 3.024 10.163 1.326 -1.3986 1.1020 -1.1426 +46888TIP3 H252272 2.929 10.054 1.282 -0.8532 0.0654 0.2000 +46889TIP3 OH252273 1.244 4.917 1.943 -0.0770 0.0866 0.4934 +46889TIP3 H152274 1.282 4.974 2.010 -0.6465 0.1905 0.7343 +46889TIP3 H252275 1.167 4.964 1.912 -0.2664 -0.3190 0.3332 +46890TIP3 OH252276 4.048 0.255 2.014 -0.1129 -0.5611 0.1680 +46890TIP3 H152277 3.999 0.266 2.096 1.1394 2.3632 0.6679 +46890TIP3 H252278 3.980 0.246 1.947 -1.2564 0.1102 1.1876 +46891TIP3 OH252279 6.601 8.853 1.287 0.6787 -0.9718 -0.5314 +46891TIP3 H152280 6.680 8.858 1.234 0.5083 0.2186 -0.6914 +46891TIP3 H252281 6.562 8.768 1.265 1.0775 -0.8732 -1.6387 +46892TIP3 OH252282 8.663 6.598 20.584 -0.1487 0.4119 0.8442 +46892TIP3 H152283 8.747 6.606 20.539 0.2609 -0.3510 1.4683 +46892TIP3 H252284 8.651 6.504 20.598 -0.2159 0.6369 2.4170 +46893TIP3 OH252285 2.596 0.161 2.975 0.0726 0.0596 -0.2713 +46893TIP3 H152286 2.525 0.172 2.913 -0.9216 0.7034 0.9222 +46893TIP3 H252287 2.647 0.242 2.968 -2.2455 1.9775 2.3454 +46894TIP3 OH252288 2.060 5.827 1.849 -0.3957 0.1532 -0.3336 +46894TIP3 H152289 2.032 5.872 1.769 0.1684 -1.4068 -1.4645 +46894TIP3 H252290 2.016 5.742 1.845 0.7892 -0.5103 0.2499 +46895TIP3 OH252291 1.498 6.463 19.637 -0.0783 0.1804 0.2276 +46895TIP3 H152292 1.438 6.416 19.578 -0.4612 0.2246 0.5776 +46895TIP3 H252293 1.441 6.502 19.703 0.2494 1.0155 0.0328 +46896TIP3 OH252294 3.150 4.717 0.730 -0.5725 0.2718 0.2762 +46896TIP3 H152295 3.193 4.770 0.663 -1.5024 1.1026 0.3072 +46896TIP3 H252296 3.194 4.633 0.726 0.0464 0.6224 -0.7061 +46897TIP3 OH252297 4.903 1.492 21.139 0.0394 0.0437 0.3125 +46897TIP3 H152298 4.822 1.441 21.150 1.0419 -2.1565 -1.6691 +46897TIP3 H252299 4.914 1.500 21.045 2.9948 -1.3043 0.4229 +46898TIP3 OH252300 3.143 4.750 22.307 -0.2956 -0.3639 -0.1108 +46898TIP3 H152301 3.195 4.722 22.382 0.3607 1.2269 0.0751 +46898TIP3 H252302 3.072 4.802 22.345 -1.2239 -1.3319 -0.4669 +46899TIP3 OH252303 3.811 2.667 21.128 0.3569 -0.9642 -0.4581 +46899TIP3 H152304 3.796 2.646 21.220 -1.6982 -0.5697 -0.6502 +46899TIP3 H252305 3.860 2.749 21.130 -0.8780 -0.2223 0.3033 +46900TIP3 OH252306 9.313 9.044 20.254 -0.8369 0.5294 0.4046 +46900TIP3 H152307 9.310 9.048 20.349 0.3452 0.3644 0.4543 +46900TIP3 H252308 9.275 8.959 20.232 -2.7357 1.2683 0.6105 +46901TIP3 OH252309 7.347 8.925 1.948 -0.6335 0.4276 0.2906 +46901TIP3 H152310 7.397 8.844 1.960 -0.2762 0.3096 -1.7127 +46901TIP3 H252311 7.258 8.902 1.976 -0.2370 -0.2251 1.0673 +46902TIP3 OH252312 1.689 11.066 21.772 -0.4097 -0.0357 0.0892 +46902TIP3 H152313 1.683 11.065 21.867 -1.1416 0.1993 0.0499 +46902TIP3 H252314 1.712 10.977 21.748 -0.5438 -0.1731 0.4666 +46903TIP3 OH252315 11.107 3.082 19.666 0.2253 0.1731 -0.2223 +46903TIP3 H152316 11.123 3.086 19.572 -0.0709 -1.5571 -0.3818 +46903TIP3 H252317 11.019 3.045 19.674 0.0943 0.6717 0.7320 +46904TIP3 OH252318 4.388 11.247 19.888 -0.2054 -0.4623 0.4969 +46904TIP3 H152319 4.437 11.322 19.855 0.6974 -1.1227 0.3043 +46904TIP3 H252320 4.393 11.182 19.818 0.2709 -1.2371 1.2260 +46905TIP3 OH252321 6.289 2.153 22.350 0.4766 -0.2519 -0.4603 +46905TIP3 H152322 6.201 2.191 22.355 1.1764 1.2986 0.5806 +46905TIP3 H252323 6.323 2.183 22.266 0.0467 -0.8090 -0.8411 +46906TIP3 OH252324 2.375 3.333 23.047 -0.1738 -0.1149 -0.7655 +46906TIP3 H152325 2.461 3.292 23.059 1.1589 1.0625 -4.7594 +46906TIP3 H252326 2.394 3.427 23.042 -1.7505 0.2036 -1.1723 +46907TIP3 OH252327 4.595 5.511 21.375 0.0111 0.5212 -0.0710 +46907TIP3 H152328 4.667 5.568 21.347 -0.2734 0.9446 0.0519 +46907TIP3 H252329 4.516 5.563 21.361 -0.2095 0.3637 0.5695 +46908TIP3 OH252330 4.650 4.375 2.647 -0.4619 0.1279 0.0125 +46908TIP3 H152331 4.742 4.398 2.633 0.1208 -1.6173 0.6483 +46908TIP3 H252332 4.608 4.393 2.564 0.5599 0.5418 -0.4322 +46909TIP3 OH252333 4.626 0.032 1.354 -0.6636 0.5432 -0.4032 +46909TIP3 H152334 4.651 0.041 1.446 3.7266 0.2636 -1.3745 +46909TIP3 H252335 4.644 0.118 1.316 2.9247 -0.7161 -1.9251 +46910TIP3 OH252336 2.857 3.496 22.424 0.0125 -0.0877 -0.0176 +46910TIP3 H152337 2.772 3.487 22.468 -1.4403 -0.0842 -2.5925 +46910TIP3 H252338 2.910 3.546 22.485 -2.7790 2.3938 0.6206 +46911TIP3 OH252339 2.022 8.207 19.748 -0.0781 -0.5343 -0.5002 +46911TIP3 H152340 2.089 8.150 19.711 -0.0641 0.6335 -2.4180 +46911TIP3 H252341 1.940 8.177 19.708 -0.7063 -1.6644 1.4869 +46912TIP3 OH252342 10.124 9.278 2.126 0.5033 0.6626 0.1476 +46912TIP3 H152343 10.064 9.203 2.129 -0.4418 1.3516 -0.9661 +46912TIP3 H252344 10.200 9.246 2.077 0.6015 0.0993 0.6560 +46913TIP3 OH252345 5.048 4.355 21.999 -0.1040 0.1208 -0.0128 +46913TIP3 H152346 5.120 4.310 22.043 -0.4413 0.4093 0.8595 +46913TIP3 H252347 5.057 4.332 21.907 -0.2497 -1.6917 0.4069 +46914TIP3 OH252348 7.395 6.068 1.382 0.0474 0.1039 -0.5403 +46914TIP3 H152349 7.437 6.130 1.442 -1.1008 -0.4035 0.8711 +46914TIP3 H252350 7.332 6.121 1.334 -0.2040 0.2298 -0.0801 +46915TIP3 OH252351 6.325 6.346 20.561 -0.3252 0.5126 -0.0642 +46915TIP3 H152352 6.344 6.253 20.554 -1.1061 0.0903 2.5393 +46915TIP3 H252353 6.407 6.386 20.591 -0.0420 0.6740 -1.0110 +46916TIP3 OH252354 1.339 10.528 22.146 0.5421 -0.2607 -0.2564 +46916TIP3 H152355 1.261 10.480 22.170 0.7352 -1.3254 -1.6347 +46916TIP3 H252356 1.335 10.535 22.051 1.4521 0.8594 -0.2439 +46917TIP3 OH252357 6.072 0.924 0.409 0.4436 -0.0244 0.2330 +46917TIP3 H152358 6.146 0.977 0.382 0.4509 -0.0861 0.1274 +46917TIP3 H252359 6.085 0.908 0.502 1.2122 -1.0573 -0.0316 +46918TIP3 OH252360 7.213 5.796 2.051 -0.5117 -0.0411 -0.1021 +46918TIP3 H152361 7.183 5.829 1.966 -0.1553 -0.3151 -0.3362 +46918TIP3 H252362 7.147 5.828 2.114 -0.3986 0.7515 -0.3802 +46919TIP3 OH252363 7.299 5.118 23.254 -0.2687 -0.0572 -0.1535 +46919TIP3 H152364 7.366 5.132 23.187 0.1230 -2.5169 -0.3358 +46919TIP3 H252365 7.256 5.036 23.230 -0.2469 -0.9264 2.4525 +46920TIP3 OH252366 8.840 1.091 20.472 -0.3591 -0.4084 -0.1839 +46920TIP3 H152367 8.746 1.076 20.470 -0.2018 -1.3270 -1.9514 +46920TIP3 H252368 8.873 1.053 20.391 1.5186 0.0749 0.2968 +46921TIP3 OH252369 5.019 4.818 20.377 -0.0380 -0.3127 0.2559 +46921TIP3 H152370 5.008 4.723 20.379 -0.4647 -0.2784 -0.1846 +46921TIP3 H252371 5.011 4.846 20.468 0.8520 -0.7753 0.4874 +46922TIP3 OH252372 2.207 5.180 23.333 -1.2116 0.4240 -0.3533 +46922TIP3 H152373 2.298 5.196 23.359 -1.7648 -0.4286 2.3505 +46922TIP3 H252374 2.193 5.239 23.259 0.4578 3.2803 1.4415 +46923TIP3 OH252375 1.881 0.930 23.420 0.3759 -0.1795 0.0859 +46923TIP3 H152376 1.864 1.024 23.434 -3.9524 -0.9294 1.4846 +46923TIP3 H252377 1.947 0.907 23.485 -0.5071 1.4209 1.6271 +46924TIP3 OH252378 0.381 5.173 3.329 -0.1222 -0.4687 0.3276 +46924TIP3 H152379 0.411 5.136 3.246 -0.1939 -2.6003 1.1878 +46924TIP3 H252380 0.302 5.123 3.350 -0.4050 0.4014 1.4193 +46925TIP3 OH252381 10.429 8.582 20.260 0.0748 0.0921 0.0640 +46925TIP3 H152382 10.347 8.557 20.302 -0.2050 2.5356 1.1421 +46925TIP3 H252383 10.403 8.621 20.177 -0.0922 2.4575 1.1516 +46926TIP3 OH252384 6.778 5.671 23.455 0.5158 -0.1506 0.1234 +46926TIP3 H152385 6.713 5.639 23.517 0.2651 1.7983 0.9215 +46926TIP3 H252386 6.862 5.640 23.490 0.2573 -0.2404 0.6693 +46927TIP3 OH252387 10.309 7.697 21.803 0.1068 -0.1312 0.7504 +46927TIP3 H152388 10.326 7.605 21.819 0.5123 -0.5628 -1.7617 +46927TIP3 H252389 10.220 7.712 21.838 0.5607 -1.0695 2.4175 +46928TIP3 OH252390 1.651 3.302 23.534 -0.2010 0.4116 -0.5364 +46928TIP3 H152391 1.649 3.395 23.512 0.9324 0.5081 -0.2658 +46928TIP3 H252392 1.617 3.298 23.624 -1.8390 0.3601 -1.1285 +46929TIP3 OH252393 1.141 6.898 1.086 0.0075 -0.1285 -0.3957 +46929TIP3 H152394 1.060 6.940 1.113 -0.5001 -1.4834 0.2503 +46929TIP3 H252395 1.209 6.937 1.140 -0.5703 -0.6581 0.7368 +46930TIP3 OH252396 6.290 10.544 2.428 0.1567 -0.0670 0.2993 +46930TIP3 H152397 6.259 10.633 2.446 1.5304 0.3573 0.6695 +46930TIP3 H252398 6.350 10.525 2.499 0.5784 -0.9467 -0.2787 +46931TIP3 OH252399 5.119 3.419 3.865 0.1243 0.7995 -0.4887 +46931TIP3 H152400 5.167 3.407 3.946 1.9846 -1.6763 -1.8312 +46931TIP3 H252401 5.032 3.383 3.883 0.8322 -0.6581 0.1603 +46932TIP3 OH252402 3.863 8.077 1.110 0.2470 -0.0969 -0.1857 +46932TIP3 H152403 3.940 8.120 1.071 1.6161 0.2882 2.7037 +46932TIP3 H252404 3.870 7.986 1.082 1.1125 0.1689 -0.8951 +46933TIP3 OH252405 11.590 8.370 0.859 -0.2110 0.3073 -0.0362 +46933TIP3 H152406 11.527 8.299 0.863 0.2700 -0.1118 0.1895 +46933TIP3 H252407 11.618 8.372 0.767 0.4880 -0.4253 0.1580 +46934TIP3 OH252408 11.106 4.346 20.649 0.1886 0.7765 -0.4798 +46934TIP3 H152409 11.095 4.252 20.635 0.8975 0.6831 -0.4004 +46934TIP3 H252410 11.127 4.381 20.563 0.2263 0.8246 -0.4512 +46935TIP3 OH252411 9.602 8.634 0.905 -0.0482 0.7571 -0.0835 +46935TIP3 H152412 9.663 8.675 0.968 -2.7129 0.9224 2.6009 +46935TIP3 H252413 9.597 8.543 0.932 0.0995 0.3988 -1.2259 +46936TIP3 OH252414 5.793 3.840 21.676 0.0191 0.2172 0.2533 +46936TIP3 H152415 5.886 3.863 21.675 -0.1236 0.9356 -1.4013 +46936TIP3 H252416 5.790 3.753 21.635 0.0318 -0.2006 1.1268 +46937TIP3 OH252417 3.905 7.666 3.578 -0.2040 0.0082 0.3488 +46937TIP3 H152418 3.914 7.613 3.657 0.5400 0.5149 0.6060 +46937TIP3 H252419 3.945 7.750 3.599 -2.7670 1.3087 0.4896 +46938TIP3 OH252420 0.813 7.692 0.249 -0.2368 0.0609 0.2971 +46938TIP3 H152421 0.805 7.783 0.221 0.7030 -0.3591 -1.5028 +46938TIP3 H252422 0.746 7.681 0.316 0.8914 2.5869 1.9724 +46939TIP3 OH252423 6.870 3.069 2.543 0.2629 -0.1958 0.3985 +46939TIP3 H152424 6.924 3.005 2.590 -0.0400 -0.2038 0.7444 +46939TIP3 H252425 6.911 3.077 2.457 0.2264 -0.9620 0.2972 +46940TIP3 OH252426 4.315 5.358 1.240 0.0660 -0.8507 -0.2548 +46940TIP3 H152427 4.321 5.435 1.184 -0.7469 -0.6118 -0.0337 +46940TIP3 H252428 4.395 5.360 1.292 -0.4573 0.5204 0.5748 +46941TIP3 OH252429 11.622 10.264 2.775 -0.6112 -0.2020 0.1429 +46941TIP3 H152430 11.553 10.267 2.709 -1.2456 -2.4663 0.6095 +46941TIP3 H252431 11.703 10.253 2.725 -0.8067 0.4616 -0.3285 +46942TIP3 OH252432 2.939 8.259 2.319 -0.0658 -0.1117 -0.3353 +46942TIP3 H152433 2.864 8.203 2.297 -0.2135 0.0109 -0.1535 +46942TIP3 H252434 2.909 8.348 2.300 -0.1181 -0.0241 0.1306 +46943TIP3 OH252435 2.334 10.570 19.182 -0.3902 -0.3168 -0.2381 +46943TIP3 H152436 2.409 10.520 19.215 -0.6449 -0.1348 0.6613 +46943TIP3 H252437 2.258 10.528 19.223 -0.8788 -1.0522 -1.8309 +46944TIP3 OH252438 6.080 1.106 1.608 -0.6562 0.1690 0.3953 +46944TIP3 H152439 6.120 1.168 1.670 -1.6767 1.1074 0.1544 +46944TIP3 H252440 6.036 1.162 1.544 -0.9605 -0.8144 -0.2782 +46945TIP3 OH252441 6.110 9.245 22.272 0.3757 0.7348 0.2960 +46945TIP3 H152442 6.097 9.266 22.179 1.0938 -0.8325 -0.2013 +46945TIP3 H252443 6.033 9.280 22.316 -0.0231 1.4121 -0.9080 +46946TIP3 OH252444 9.071 3.865 0.110 0.0679 -0.1243 -0.1626 +46946TIP3 H152445 9.150 3.845 0.061 -0.8275 -0.8498 -1.3672 +46946TIP3 H252446 9.043 3.781 0.147 -0.6270 -0.0607 -0.5170 +46947TIP3 OH252447 8.045 1.301 3.556 0.1980 -0.0289 0.1880 +46947TIP3 H152448 8.019 1.216 3.591 0.8246 -0.5188 -0.5329 +46947TIP3 H252449 8.127 1.322 3.602 0.0090 0.2306 0.4170 +46948TIP3 OH252450 9.153 11.200 2.436 -0.4749 0.1746 0.4428 +46948TIP3 H152451 9.085 11.159 2.382 0.0236 1.1950 -1.0391 +46948TIP3 H252452 9.162 11.143 2.512 -1.3782 -1.2026 -0.4463 +46949TIP3 OH252453 9.383 7.211 2.093 -0.0359 -0.4928 -0.0378 +46949TIP3 H152454 9.306 7.197 2.148 -0.4245 -1.3997 -0.7641 +46949TIP3 H252455 9.436 7.274 2.140 -0.8308 -0.4923 0.8844 +46950TIP3 OH252456 1.325 5.566 2.990 0.0657 0.0411 0.3838 +46950TIP3 H152457 1.365 5.505 3.052 0.8947 1.1887 1.0373 +46950TIP3 H252458 1.299 5.641 3.044 -4.8873 -1.3309 0.3985 +46951TIP3 OH252459 1.886 7.559 23.223 -0.0017 -0.3978 -0.5408 +46951TIP3 H152460 1.801 7.524 23.196 0.4661 -1.2441 -0.9695 +46951TIP3 H252461 1.939 7.556 23.143 1.2960 -2.6111 0.3133 +46952TIP3 OH252462 6.145 0.003 20.401 -0.4451 0.3285 -0.1900 +46952TIP3 H152463 6.164 0.093 20.375 -1.3458 0.1573 -1.5818 +46952TIP3 H252464 6.055 -0.011 20.372 0.3812 -1.7054 -2.0005 +46953TIP3 OH252465 4.056 6.212 2.206 0.0203 0.0391 0.0339 +46953TIP3 H152466 4.010 6.250 2.281 2.1410 0.1826 1.3621 +46953TIP3 H252467 4.111 6.283 2.173 1.2829 -0.7975 0.2296 +46954TIP3 OH252468 6.182 4.802 21.967 -0.2041 0.2191 0.5353 +46954TIP3 H152469 6.118 4.826 22.035 0.8690 -0.2517 1.7641 +46954TIP3 H252470 6.140 4.730 21.920 -0.8763 0.3838 0.8598 +46955TIP3 OH252471 0.069 9.319 1.481 -0.1299 0.7988 0.3724 +46955TIP3 H152472 0.066 9.245 1.420 -0.4788 -0.8265 2.2566 +46955TIP3 H252473 0.085 9.395 1.426 1.0095 -0.7587 -1.5807 +46956TIP3 OH252474 4.709 7.022 2.341 -0.7936 0.0821 0.0759 +46956TIP3 H152475 4.780 7.078 2.309 -0.8339 0.3182 0.4056 +46956TIP3 H252476 4.636 7.038 2.281 -1.1209 1.0913 0.7265 +46957TIP3 OH252477 10.517 1.108 1.729 -0.0436 0.3681 0.0943 +46957TIP3 H152478 10.429 1.145 1.725 -0.7654 -1.2336 0.0170 +46957TIP3 H252479 10.559 1.150 1.804 -0.9180 1.0648 0.2030 +46958TIP3 OH252480 9.951 1.696 23.290 0.0991 -0.6984 -0.5468 +46958TIP3 H152481 9.880 1.638 23.262 -0.5184 0.3148 -1.1506 +46958TIP3 H252482 9.914 1.746 23.363 1.3340 -2.5334 1.4655 +46959TIP3 OH252483 0.223 0.368 23.020 0.5367 -0.7306 -0.1955 +46959TIP3 H152484 0.291 0.338 23.080 0.6855 -0.8185 -0.4063 +46959TIP3 H252485 0.160 0.295 23.017 0.7214 -0.8828 -0.4373 +46960TIP3 OH252486 4.723 9.831 23.132 0.1887 0.2377 0.1919 +46960TIP3 H152487 4.748 9.900 23.194 -1.5378 0.3521 0.8098 +46960TIP3 H252488 4.724 9.875 23.047 -0.7862 1.0326 0.5654 +46961TIP3 OH252489 1.435 10.718 2.594 -0.3547 -0.2950 0.8581 +46961TIP3 H152490 1.506 10.767 2.551 -0.1603 -2.1731 -1.1007 +46961TIP3 H252491 1.368 10.784 2.612 1.7813 1.5716 2.7839 +46962TIP3 OH252492 1.157 0.789 1.399 0.2776 0.3068 0.0805 +46962TIP3 H152493 1.179 0.806 1.490 -2.1984 0.0729 0.7923 +46962TIP3 H252494 1.132 0.875 1.363 -0.6858 0.1091 0.2387 +46963TIP3 OH252495 10.033 6.506 20.540 0.6488 -0.1395 0.4737 +46963TIP3 H152496 10.101 6.556 20.583 1.6489 -0.0744 -1.0956 +46963TIP3 H252497 9.951 6.542 20.574 1.3826 0.1244 2.0025 +46964TIP3 OH252498 5.573 10.308 3.539 -0.3814 0.3987 -0.3252 +46964TIP3 H152499 5.658 10.352 3.535 -0.7929 1.3450 0.6833 +46964TIP3 H252500 5.513 10.376 3.571 -1.2776 -0.5800 0.1118 +46965TIP3 OH252501 6.851 3.453 22.357 0.2979 0.0548 -0.2132 +46965TIP3 H152502 6.927 3.437 22.412 0.0446 0.2559 0.1981 +46965TIP3 H252503 6.783 3.481 22.418 -0.6692 -1.8999 -0.2954 +46966TIP3 OH252504 11.515 5.181 2.797 -0.1774 -0.3583 -0.6568 +46966TIP3 H152505 11.427 5.145 2.805 0.0533 -0.4864 2.9818 +46966TIP3 H252506 11.565 5.113 2.753 -1.2873 -1.4353 -0.3031 +46967TIP3 OH252507 0.494 5.276 20.009 -0.9397 -0.0865 -0.4155 +46967TIP3 H152508 0.458 5.332 19.940 -0.9648 -1.6929 -1.7589 +46967TIP3 H252509 0.588 5.274 19.991 -0.8638 -0.0073 -0.0265 +46968TIP3 OH252510 9.235 9.838 1.066 -0.0687 -0.5068 -0.0002 +46968TIP3 H152511 9.205 9.749 1.048 -0.5276 -0.2382 -0.6132 +46968TIP3 H252512 9.308 9.851 1.007 0.7120 -0.8529 0.8701 +46969TIP3 OH252513 9.960 7.620 0.280 0.0471 0.2474 0.7527 +46969TIP3 H152514 10.012 7.544 0.302 -1.4066 -0.4448 1.9790 +46969TIP3 H252515 9.921 7.648 0.362 1.6876 3.2851 0.6533 +46970TIP3 OH252516 1.599 3.190 2.821 0.3125 0.1949 -0.3770 +46970TIP3 H152517 1.642 3.111 2.852 1.7990 1.4627 0.9661 +46970TIP3 H252518 1.508 3.164 2.807 0.8986 -1.9025 -0.6932 +46971TIP3 OH252519 10.337 10.720 20.669 -0.5083 0.7271 -0.6872 +46971TIP3 H152520 10.431 10.704 20.664 -0.4792 1.0003 -1.0618 +46971TIP3 H252521 10.330 10.815 20.679 -0.7075 0.6035 0.5240 +46972TIP3 OH252522 5.599 4.793 1.090 -0.4723 0.3726 0.0791 +46972TIP3 H152523 5.603 4.838 1.006 0.2873 -0.3240 -0.2715 +46972TIP3 H252524 5.687 4.757 1.102 -0.3673 0.9981 1.4778 +46973TIP3 OH252525 4.412 10.935 2.967 -0.2978 0.5719 0.2660 +46973TIP3 H152526 4.457 10.930 2.883 -0.0486 -2.4193 0.4727 +46973TIP3 H252527 4.334 10.987 2.950 0.0243 0.4717 -1.6758 +46974TIP3 OH252528 7.632 8.620 1.313 0.1205 -0.1063 -0.3536 +46974TIP3 H152529 7.562 8.667 1.267 -0.6009 -0.5479 0.2815 +46974TIP3 H252530 7.681 8.576 1.244 -0.6546 -0.3638 -0.7451 +46975TIP3 OH252531 1.053 8.299 1.718 0.1286 -0.2619 -0.8911 +46975TIP3 H152532 1.062 8.394 1.715 0.4699 -0.2736 -0.4014 +46975TIP3 H252533 0.966 8.285 1.756 0.2435 -0.1417 -0.5780 +46976TIP3 OH252534 7.137 6.465 20.389 -0.5334 -0.0679 -0.6422 +46976TIP3 H152535 7.178 6.389 20.349 -0.4541 0.2547 -1.1829 +46976TIP3 H252536 7.053 6.473 20.344 -1.6422 -1.2899 1.1122 +46977TIP3 OH252537 0.401 3.116 20.656 0.2832 0.1206 -0.0330 +46977TIP3 H152538 0.380 3.066 20.577 0.7001 -1.2386 0.6757 +46977TIP3 H252539 0.320 3.115 20.708 -0.2691 1.7929 -0.8137 +46978TIP3 OH252540 7.345 11.385 23.331 0.2374 -1.2864 0.0617 +46978TIP3 H152541 7.321 11.319 23.397 0.8012 -1.4951 0.0693 +46978TIP3 H252542 7.441 11.378 23.325 0.2298 -0.9553 -0.4548 +46979TIP3 OH252543 0.395 6.364 20.543 -0.0001 -0.1510 0.5420 +46979TIP3 H152544 0.327 6.374 20.609 -2.5527 -0.7926 -1.8180 +46979TIP3 H252545 0.444 6.446 20.547 -1.4360 0.6983 1.7803 +46980TIP3 OH252546 8.917 10.278 21.434 0.0116 -0.5010 -0.1897 +46980TIP3 H152547 8.973 10.315 21.365 0.6552 -2.0885 -0.5633 +46980TIP3 H252548 8.963 10.199 21.463 -1.3707 -1.1021 0.4634 +46981TIP3 OH252549 3.675 7.506 2.288 -0.5857 -0.4979 -0.1999 +46981TIP3 H152550 3.678 7.530 2.380 0.4107 -0.2151 -0.2955 +46981TIP3 H252551 3.711 7.582 2.242 -1.8345 -0.2945 -0.9090 +46982TIP3 OH252552 11.334 3.140 3.657 -0.6176 0.0217 0.2903 +46982TIP3 H152553 11.280 3.119 3.732 1.2525 2.0639 2.3605 +46982TIP3 H252554 11.418 3.099 3.675 1.0010 3.3680 1.2575 +46983TIP3 OH252555 6.760 7.937 20.404 -0.3394 0.2255 -0.4779 +46983TIP3 H152556 6.743 8.020 20.360 -0.8978 -0.8230 -2.3192 +46983TIP3 H252557 6.692 7.878 20.372 1.6826 -1.7429 -1.4403 +46984TIP3 OH252558 10.880 9.103 22.029 -0.0210 0.3241 -0.0492 +46984TIP3 H152559 10.911 9.015 22.052 0.6006 0.3586 -0.7202 +46984TIP3 H252560 10.817 9.088 21.959 0.0283 0.4063 -0.1096 +46985TIP3 OH252561 1.763 0.745 20.331 -0.7825 0.5114 0.3658 +46985TIP3 H152562 1.798 0.786 20.252 1.5125 -0.3076 0.8806 +46985TIP3 H252563 1.713 0.670 20.299 1.6254 -0.9029 -0.3411 +46986TIP3 OH252564 0.845 8.498 23.285 0.2836 0.3737 0.0521 +46986TIP3 H152565 0.940 8.505 23.295 0.7863 -1.9583 -2.0263 +46986TIP3 H252566 0.814 8.473 23.371 1.4771 1.5289 0.8597 +46987TIP3 OH252567 4.458 3.584 22.435 0.0178 0.6990 -0.2009 +46987TIP3 H152568 4.526 3.592 22.502 0.1486 -0.0903 -0.2224 +46987TIP3 H252569 4.487 3.642 22.365 -0.6531 2.3419 0.8350 +46988TIP3 OH252570 10.430 4.261 23.313 -0.3623 -0.4066 -0.5317 +46988TIP3 H152571 10.379 4.269 23.233 -0.4689 -0.9059 -0.5139 +46988TIP3 H252572 10.387 4.319 23.375 0.0177 0.3768 -0.9816 +46989TIP3 OH252573 7.462 1.543 21.445 0.5482 0.3939 0.4629 +46989TIP3 H152574 7.414 1.501 21.516 2.2909 -0.1462 1.3631 +46989TIP3 H252575 7.489 1.627 21.481 -1.1402 1.4835 -0.6402 +46990TIP3 OH252576 0.667 5.942 19.463 0.2981 -0.7672 0.3223 +46990TIP3 H152577 0.617 5.995 19.401 -0.7012 -0.7953 1.0852 +46990TIP3 H252578 0.740 5.907 19.411 0.0061 -0.0447 -0.6024 +46991TIP3 OH252579 7.250 3.724 0.542 0.1040 0.1684 0.4056 +46991TIP3 H152580 7.217 3.671 0.470 0.0002 3.6853 -2.3890 +46991TIP3 H252581 7.334 3.684 0.564 -0.9076 -2.3461 -0.0262 +46992TIP3 OH252582 1.933 3.785 0.919 0.3448 0.2891 -0.2475 +46992TIP3 H152583 1.864 3.847 0.896 1.1147 0.4697 -2.2385 +46992TIP3 H252584 1.923 3.714 0.855 -1.1663 -2.2833 2.5477 +46993TIP3 OH252585 2.666 2.712 2.183 0.0764 -0.4048 -0.0344 +46993TIP3 H152586 2.649 2.652 2.256 1.6772 -1.5311 -0.5248 +46993TIP3 H252587 2.761 2.710 2.173 -0.1028 -0.3321 -2.1917 +46994TIP3 OH252588 5.789 4.001 22.508 0.3582 -0.0061 -0.0780 +46994TIP3 H152589 5.711 4.056 22.498 -0.3234 -1.0830 -1.0318 +46994TIP3 H252590 5.775 3.955 22.590 -0.6981 -1.1565 -0.8531 +46995TIP3 OH252591 7.935 3.788 21.325 -0.6463 0.1096 -0.2757 +46995TIP3 H152592 8.003 3.843 21.364 0.0691 0.7803 -2.3697 +46995TIP3 H252593 7.901 3.839 21.252 -1.0330 -1.6203 -1.3642 +46996TIP3 OH252594 2.715 1.771 0.294 -0.3989 0.5087 0.0663 +46996TIP3 H152595 2.799 1.746 0.332 -0.8965 0.1326 0.9441 +46996TIP3 H252596 2.673 1.689 0.271 -1.0227 0.6305 0.7340 +46997TIP3 OH252597 7.095 4.233 23.135 0.4736 0.1141 0.5956 +46997TIP3 H152598 7.143 4.236 23.218 2.5975 -2.1844 -0.4065 +46997TIP3 H252599 7.162 4.212 23.070 -1.1061 1.9885 -1.7741 +46998TIP3 OH252600 3.152 7.233 2.532 -0.0536 -0.1679 -0.2721 +46998TIP3 H152601 3.239 7.211 2.567 -0.3391 -0.4860 0.2530 +46998TIP3 H252602 3.105 7.268 2.608 -0.3976 -0.0356 -0.5475 +46999TIP3 OH252603 3.542 2.830 20.998 -0.1113 -0.3722 -0.1582 +46999TIP3 H152604 3.587 2.763 20.947 -0.2073 -0.4977 -0.0787 +46999TIP3 H252605 3.568 2.814 21.089 -0.1464 -0.3124 -0.1352 +47000TIP3 OH252606 0.725 6.208 22.905 -0.2046 -0.2498 0.5268 +47000TIP3 H152607 0.755 6.269 22.837 -0.6968 -0.4588 0.1147 +47000TIP3 H252608 0.658 6.256 22.952 1.0300 0.3754 1.7261 +47001TIP3 OH252609 7.538 6.551 2.190 0.5304 0.4156 0.3068 +47001TIP3 H152610 7.505 6.636 2.219 0.3540 0.4197 0.0983 +47001TIP3 H252611 7.583 6.516 2.266 4.0210 2.3447 -0.6666 +47002TIP3 OH252612 4.487 3.738 3.678 -0.3480 -0.1960 0.4813 +47002TIP3 H152613 4.576 3.702 3.672 -0.8956 -1.3188 -2.2030 +47002TIP3 H252614 4.486 3.784 3.762 2.6197 -0.5070 0.8059 +47003TIP3 OH252615 10.755 5.010 0.592 0.1043 -0.4380 -0.2700 +47003TIP3 H152616 10.849 4.999 0.579 0.1207 1.0657 -1.8072 +47003TIP3 H252617 10.747 5.057 0.675 1.0412 3.0250 -1.9789 +47004TIP3 OH252618 7.636 8.275 2.364 -0.3532 0.2590 -0.6547 +47004TIP3 H152619 7.659 8.361 2.329 0.6534 1.2855 2.2522 +47004TIP3 H252620 7.684 8.213 2.308 0.4504 1.6983 -1.6233 +47005TIP3 OH252621 2.358 1.251 23.383 0.6694 0.5120 -0.5870 +47005TIP3 H152622 2.378 1.279 23.473 -2.1301 1.3429 -0.1209 +47005TIP3 H252623 2.338 1.158 23.391 1.8600 0.2227 -0.6719 +47006TIP3 OH252624 7.776 0.167 1.171 -0.4448 -0.7483 -0.6478 +47006TIP3 H152625 7.722 0.188 1.247 -1.2202 -0.1836 -1.3335 +47006TIP3 H252626 7.866 0.172 1.203 -0.7384 0.1004 0.0813 +47007TIP3 OH252627 7.047 7.134 21.097 0.1753 -0.0987 0.0588 +47007TIP3 H152628 7.069 7.079 21.172 0.1018 -0.8588 -0.4626 +47007TIP3 H252629 6.979 7.086 21.051 0.5209 0.1462 -0.7288 +47008TIP3 OH252630 10.707 5.467 19.253 0.1785 -0.5617 0.6798 +47008TIP3 H152631 10.677 5.379 19.274 -1.0036 0.1134 2.0182 +47008TIP3 H252632 10.693 5.476 19.159 -0.6142 -1.4577 0.7044 +47009TIP3 OH252633 2.265 11.658 2.643 -0.2516 0.2268 0.0659 +47009TIP3 H152634 2.179 11.665 2.602 0.0258 0.3169 -0.5065 +47009TIP3 H252635 2.286 11.565 2.638 -0.3670 0.1858 0.3177 +47010TIP3 OH252636 8.985 11.051 3.020 -0.1264 -0.1688 0.1308 +47010TIP3 H152637 9.076 11.041 2.990 -0.2888 -0.8904 -0.1337 +47010TIP3 H252638 8.978 10.994 3.096 -0.1608 0.4538 0.6027 +47011TIP3 OH252639 2.196 7.139 0.734 -0.6891 -0.1938 0.2981 +47011TIP3 H152640 2.152 7.057 0.714 -1.3287 0.3785 -0.7072 +47011TIP3 H252641 2.125 7.201 0.751 -0.2073 -0.1263 2.3290 +47012TIP3 OH252642 10.923 0.220 2.777 -0.5658 -0.1359 0.6699 +47012TIP3 H152643 10.861 0.190 2.711 0.8468 -0.3549 -0.6079 +47012TIP3 H252644 10.932 0.145 2.836 -0.2850 -0.7040 -0.0788 +47013TIP3 OH252645 10.316 1.859 20.067 -0.3131 -0.0541 0.0306 +47013TIP3 H152646 10.353 1.865 19.979 2.1242 2.6204 1.0737 +47013TIP3 H252647 10.338 1.770 20.096 -1.1300 -0.9641 -1.9880 +47014TIP3 OH252648 9.277 9.994 20.441 -0.0218 0.4558 0.4610 +47014TIP3 H152649 9.331 9.915 20.431 -0.5256 0.2725 -1.1478 +47014TIP3 H252650 9.317 10.042 20.513 1.9908 0.0732 -0.3341 +47015TIP3 OH252651 6.643 0.767 0.314 -0.3820 -0.5914 -0.1261 +47015TIP3 H152652 6.711 0.833 0.327 0.3094 -1.5409 1.3914 +47015TIP3 H252653 6.649 0.743 0.221 -1.6984 2.5255 -1.1434 +47016TIP3 OH252654 4.506 3.183 0.534 0.7923 -0.2660 -0.0563 +47016TIP3 H152655 4.498 3.152 0.624 -0.4911 0.2734 0.0417 +47016TIP3 H252656 4.450 3.124 0.483 1.7768 -0.7779 -0.5692 +47017TIP3 OH252657 1.772 0.936 0.679 0.2164 -0.3492 0.0974 +47017TIP3 H152658 1.685 0.972 0.697 0.6605 0.3035 1.0119 +47017TIP3 H252659 1.832 1.005 0.705 1.0237 -0.8863 -0.3030 +47018TIP3 OH252660 4.655 4.075 22.626 -1.0824 -0.4195 -0.1812 +47018TIP3 H152661 4.738 4.082 22.673 -1.8203 0.4515 1.0430 +47018TIP3 H252662 4.657 4.147 22.563 -1.1480 -0.0484 0.2379 +47019TIP3 OH252663 4.143 4.381 2.125 -0.3860 0.4828 0.8142 +47019TIP3 H152664 4.079 4.392 2.195 -1.4738 -0.8873 0.1008 +47019TIP3 H252665 4.168 4.289 2.131 1.3232 0.9324 0.8861 +47020TIP3 OH252666 2.520 7.957 21.101 0.0855 0.1645 -0.4112 +47020TIP3 H152667 2.541 7.966 21.008 -2.1296 1.6777 -0.8326 +47020TIP3 H252668 2.603 7.972 21.146 0.8434 1.1974 -2.0886 +47021TIP3 OH252669 10.883 3.251 3.535 0.5142 0.6654 -0.5981 +47021TIP3 H152670 10.920 3.214 3.616 0.5817 0.2495 -0.8218 +47021TIP3 H252671 10.877 3.178 3.475 -0.5259 0.7665 -0.6277 +47022TIP3 OH252672 4.561 4.343 3.556 -0.4576 -0.1916 0.2485 +47022TIP3 H152673 4.501 4.291 3.609 -0.2350 1.3564 2.1075 +47022TIP3 H252674 4.560 4.430 3.596 0.7615 0.6868 -1.4898 +47023TIP3 OH252675 7.949 4.822 1.951 0.3204 0.3732 0.4818 +47023TIP3 H152676 7.916 4.837 1.863 -1.1931 0.6860 1.0696 +47023TIP3 H252677 8.012 4.751 1.942 1.7841 1.7951 -1.1666 +47024TIP3 OH252678 5.324 7.540 21.738 0.1001 -0.1706 0.2914 +47024TIP3 H152679 5.313 7.603 21.666 2.7968 0.8538 0.6811 +47024TIP3 H252680 5.323 7.454 21.695 0.1613 0.3406 -0.7712 +47025TIP3 OH252681 1.199 9.750 22.279 -0.2319 -0.5440 0.6449 +47025TIP3 H152682 1.274 9.701 22.244 0.8045 1.1649 0.3853 +47025TIP3 H252683 1.127 9.726 22.221 0.3769 -1.3035 0.1629 +47026TIP3 OH252684 1.501 8.998 0.971 0.6120 -0.3178 -0.1385 +47026TIP3 H152685 1.461 8.950 0.898 0.2722 -0.6494 0.2550 +47026TIP3 H252686 1.495 8.937 1.045 -0.2470 0.4918 0.4880 +47027TIP3 OH252687 10.994 11.675 22.574 -0.4670 -0.1868 -0.3848 +47027TIP3 H152688 11.026 11.673 22.665 -2.1907 0.7207 0.2808 +47027TIP3 H252689 11.030 11.595 22.535 2.1235 0.4662 0.4162 +47028TIP3 OH252690 6.520 6.536 23.079 -0.6054 0.3323 -0.6743 +47028TIP3 H152691 6.614 6.543 23.067 -0.6997 2.1524 -0.6455 +47028TIP3 H252692 6.506 6.448 23.116 1.1951 0.5304 0.5733 +47029TIP3 OH252693 8.910 1.780 19.947 0.2903 0.4310 0.5178 +47029TIP3 H152694 8.916 1.827 19.864 1.7257 -0.6634 -0.0575 +47029TIP3 H252695 8.816 1.767 19.961 0.0383 -1.1885 -2.0486 +47030TIP3 OH252696 10.278 1.695 21.770 0.0492 0.1613 -0.0625 +47030TIP3 H152697 10.347 1.697 21.704 0.4564 0.8101 0.3708 +47030TIP3 H252698 10.324 1.710 21.853 -0.7643 2.2217 0.0748 +47031TIP3 OH252699 1.123 4.307 2.600 0.1130 -0.3242 0.0193 +47031TIP3 H152700 1.212 4.299 2.636 0.3020 0.4302 -0.2428 +47031TIP3 H252701 1.092 4.392 2.632 0.4125 0.5445 -1.8068 +47032TIP3 OH252702 4.235 9.617 23.556 0.4458 -0.6474 -0.3358 +47032TIP3 H152703 4.294 9.548 23.586 -0.5588 -0.4241 2.5680 +47032TIP3 H252704 4.162 9.570 23.515 1.6236 -1.0237 -2.0756 +47033TIP3 OH252705 4.678 0.635 2.736 0.0504 0.0304 -0.0576 +47033TIP3 H152706 4.707 0.584 2.812 0.4678 0.5428 0.1340 +47033TIP3 H252707 4.594 0.672 2.763 -0.0266 -0.1637 -0.0237 +47034TIP3 OH252708 1.149 5.097 19.925 -0.2377 0.6337 0.3260 +47034TIP3 H152709 1.176 5.011 19.955 -0.3381 0.8619 1.0817 +47034TIP3 H252710 1.102 5.136 19.999 -0.3403 1.2715 -0.0584 +47035TIP3 OH252711 11.318 8.044 21.309 -0.1655 -0.1950 0.0813 +47035TIP3 H152712 11.342 8.067 21.398 -1.0951 0.5652 0.1550 +47035TIP3 H252713 11.241 7.987 21.319 0.2817 -0.8504 -0.2013 +47036TIP3 OH252714 11.380 8.645 3.731 0.2661 0.6015 0.5224 +47036TIP3 H152715 11.323 8.602 3.795 1.1027 0.5632 1.2604 +47036TIP3 H252716 11.459 8.590 3.728 0.5134 0.9728 -0.0417 +47037TIP3 OH252717 3.949 6.653 22.427 -0.0998 0.1728 0.2416 +47037TIP3 H152718 3.854 6.645 22.431 -0.1902 0.6071 -0.6442 +47037TIP3 H252719 3.964 6.736 22.381 0.6792 -0.7933 -1.3340 +47038TIP3 OH252720 4.158 9.985 22.295 -0.6551 -0.2479 -0.3817 +47038TIP3 H152721 4.165 9.934 22.376 -2.0061 1.6090 0.9706 +47038TIP3 H252722 4.204 10.067 22.314 -3.0820 1.2493 -0.5250 +47039TIP3 OH252723 8.469 9.013 19.956 -0.2142 0.2131 -0.2298 +47039TIP3 H152724 8.503 9.080 20.015 -0.6371 -0.2312 0.5387 +47039TIP3 H252725 8.399 9.056 19.908 0.1547 0.5887 -0.4404 +47040TIP3 OH252726 3.937 10.082 2.984 -0.1101 -0.1202 0.2358 +47040TIP3 H152727 3.914 10.059 3.074 1.8685 1.0152 1.1146 +47040TIP3 H252728 3.990 10.009 2.953 1.1183 0.4499 0.8715 +47041TIP3 OH252729 3.290 6.340 20.596 -0.7800 -0.9332 -0.1713 +47041TIP3 H152730 3.225 6.410 20.586 -1.9025 -2.0426 -0.9155 +47041TIP3 H252731 3.245 6.261 20.565 -0.1665 -2.3518 2.3060 +47042TIP3 OH252732 5.543 10.463 22.259 -0.2381 0.2097 0.2435 +47042TIP3 H152733 5.639 10.456 22.259 -0.2965 -0.6816 1.2044 +47042TIP3 H252734 5.514 10.389 22.207 -0.4050 0.8972 -0.6809 +47043TIP3 OH252735 1.827 5.479 22.538 0.3224 0.2591 -0.3369 +47043TIP3 H152736 1.814 5.551 22.600 2.2357 1.1892 -0.9489 +47043TIP3 H252737 1.915 5.446 22.556 -1.0115 -3.0759 0.9873 +47044TIP3 OH252738 4.392 2.104 21.780 -0.0921 0.2917 0.3369 +47044TIP3 H152739 4.467 2.082 21.836 1.3043 1.9944 -0.7480 +47044TIP3 H252740 4.315 2.080 21.832 1.1501 0.5988 2.4406 +47045TIP3 OH252741 6.214 6.102 4.659 -0.3720 -0.8667 0.4496 +47045TIP3 H152742 6.197 6.194 4.642 -1.6608 -0.9994 0.8362 +47045TIP3 H252743 6.305 6.099 4.688 -0.3746 0.3206 0.6507 +47046TIP3 OH252744 6.933 9.556 22.087 -0.6084 -0.3093 -0.4291 +47046TIP3 H152745 6.952 9.515 22.003 2.5114 0.2475 -0.1334 +47046TIP3 H252746 6.926 9.649 22.068 1.1051 -0.0615 -0.0138 +47047TIP3 OH252747 9.166 11.699 21.328 0.4502 -0.1976 0.4627 +47047TIP3 H152748 9.201 11.643 21.397 0.2081 0.5213 1.1902 +47047TIP3 H252749 9.099 11.752 21.372 1.4925 1.5100 0.1115 +47048TIP3 OH252750 9.984 3.228 2.095 0.0311 -0.5511 -0.0746 +47048TIP3 H152751 10.018 3.297 2.152 4.8655 -0.3163 -2.7064 +47048TIP3 H252752 9.960 3.273 2.014 0.7851 -1.5906 -0.9098 +47049TIP3 OH252753 11.672 7.169 22.857 -0.5781 0.3713 0.1217 +47049TIP3 H152754 11.694 7.149 22.947 2.8846 -0.2470 -0.7425 +47049TIP3 H252755 11.619 7.095 22.828 -1.2022 0.2797 1.4361 +47050TIP3 OH252756 4.755 9.425 1.422 -0.3495 -0.2187 0.2451 +47050TIP3 H152757 4.668 9.401 1.456 0.1066 0.3549 1.9318 +47050TIP3 H252758 4.752 9.400 1.330 -1.5525 -2.2658 0.7694 +47051TIP3 OH252759 4.068 2.968 2.862 0.4316 1.0323 -0.1102 +47051TIP3 H152760 4.019 2.891 2.834 2.3451 0.1242 -1.1464 +47051TIP3 H252761 4.105 2.944 2.947 -0.9338 1.7639 0.7319 +47052TIP3 OH252762 6.751 0.812 2.366 0.2451 0.5848 0.2449 +47052TIP3 H152763 6.725 0.767 2.447 -2.5910 0.2586 -0.7379 +47052TIP3 H252764 6.846 0.806 2.365 0.5341 1.8353 4.2254 +47053TIP3 OH252765 8.965 0.671 3.475 -1.0359 -0.1838 0.3838 +47053TIP3 H152766 8.912 0.618 3.534 0.3670 -1.5481 0.4918 +47053TIP3 H252767 9.023 0.608 3.431 2.1956 1.3452 2.0330 +47054TIP3 OH252768 4.447 7.477 23.451 -0.1681 0.3068 0.2785 +47054TIP3 H152769 4.399 7.398 23.425 -0.3653 0.0019 1.5022 +47054TIP3 H252770 4.475 7.517 23.368 -0.4217 -0.8196 -0.3671 +47055TIP3 OH252771 5.549 6.311 18.959 0.2346 -0.2515 0.2386 +47055TIP3 H152772 5.461 6.349 18.965 -0.7553 -2.3249 -0.3046 +47055TIP3 H252773 5.608 6.386 18.966 -1.5995 1.4062 -1.1422 +47056TIP3 OH252774 9.586 4.039 22.344 0.4307 -0.1029 -0.3254 +47056TIP3 H152775 9.499 4.078 22.357 0.6454 0.4826 -0.5786 +47056TIP3 H252776 9.645 4.115 22.345 0.9529 -0.5129 0.0097 +47057TIP3 OH252777 4.604 6.262 2.105 -0.0139 -1.1124 -0.4960 +47057TIP3 H152778 4.667 6.325 2.071 0.5437 -1.5743 -0.3315 +47057TIP3 H252779 4.656 6.201 2.157 -0.5846 -1.5336 -0.4063 +47058TIP3 OH252780 9.660 5.289 1.577 0.4525 -0.1973 -0.6637 +47058TIP3 H152781 9.666 5.213 1.520 0.3432 0.4689 -1.5949 +47058TIP3 H252782 9.629 5.359 1.519 1.4311 0.7768 -0.0358 +47059TIP3 OH252783 6.879 4.028 1.003 -0.2681 0.4616 -0.1033 +47059TIP3 H152784 6.927 4.109 1.023 0.4116 0.8585 -2.9129 +47059TIP3 H252785 6.931 3.959 1.045 1.4231 1.1273 -0.9921 +47060TIP3 OH252786 7.266 5.433 3.170 -0.0488 -0.4185 0.0787 +47060TIP3 H152787 7.272 5.337 3.163 -0.5400 -0.5750 1.5723 +47060TIP3 H252788 7.209 5.459 3.098 -3.9066 -1.7797 2.3773 +47061TIP3 OH252789 8.354 7.802 22.899 0.2693 0.0147 -0.4336 +47061TIP3 H152790 8.289 7.732 22.909 0.5805 -0.3993 -1.1749 +47061TIP3 H252791 8.438 7.756 22.892 0.6294 0.5362 0.3337 +47062TIP3 OH252792 8.343 4.096 4.446 0.0749 -0.0053 0.0353 +47062TIP3 H152793 8.249 4.113 4.447 0.2159 1.1153 -1.6145 +47062TIP3 H252794 8.378 4.149 4.517 -0.4195 0.5170 -0.0983 +47063TIP3 OH252795 1.355 5.703 3.267 -1.1492 -0.2652 -0.2088 +47063TIP3 H152796 1.352 5.608 3.259 0.3793 -0.3467 -0.2160 +47063TIP3 H252797 1.419 5.719 3.337 -2.2062 0.7419 0.5473 +47064TIP3 OH252798 6.552 9.000 19.985 -0.1111 0.4711 0.3853 +47064TIP3 H152799 6.461 8.984 20.010 -0.4667 2.0666 0.2199 +47064TIP3 H252800 6.599 9.007 20.068 -0.1191 -0.3900 0.4699 +47065TIP3 OH252801 0.449 10.822 3.133 0.0035 0.0070 -0.2540 +47065TIP3 H152802 0.392 10.753 3.099 0.3772 -0.3303 -0.2000 +47065TIP3 H252803 0.390 10.896 3.148 -0.4446 -0.3772 -0.0723 +47066TIP3 OH252804 11.021 2.262 2.971 0.6545 -0.1879 0.3949 +47066TIP3 H152805 11.024 2.357 2.959 -0.9720 -0.0047 1.2041 +47066TIP3 H252806 10.963 2.249 3.046 1.4737 -1.7994 0.7853 +47067TIP3 OH252807 4.953 3.079 1.374 0.1671 0.2273 0.5051 +47067TIP3 H152808 4.890 3.139 1.413 -1.2475 0.5014 -1.9436 +47067TIP3 H252809 5.034 3.129 1.368 -0.8520 1.8428 -1.0368 +47068TIP3 OH252810 1.473 10.782 2.173 -0.0076 0.2683 -0.2199 +47068TIP3 H152811 1.378 10.787 2.189 0.0785 0.3369 0.2783 +47068TIP3 H252812 1.499 10.698 2.210 0.0886 0.1498 -0.5573 +47069TIP3 OH252813 2.141 4.255 1.211 -0.6772 0.0374 -0.5292 +47069TIP3 H152814 2.225 4.227 1.175 -0.3291 -1.6948 1.4697 +47069TIP3 H252815 2.144 4.231 1.303 -3.9671 -1.5882 -0.6895 +47070TIP3 OH252816 0.386 8.118 20.328 0.0552 -0.0851 0.4817 +47070TIP3 H152817 0.368 8.025 20.317 2.2906 -1.0065 3.1066 +47070TIP3 H252818 0.324 8.147 20.395 -1.2237 0.6216 -0.9469 +47071TIP3 OH252819 2.696 10.126 2.871 -0.9630 0.8068 -0.2199 +47071TIP3 H152820 2.745 10.064 2.817 -1.2552 -0.1090 0.5392 +47071TIP3 H252821 2.722 10.106 2.961 -1.1085 1.7594 0.0539 +47072TIP3 OH252822 5.958 10.155 20.822 0.8905 0.3541 0.4389 +47072TIP3 H152823 5.991 10.245 20.821 0.7364 0.4517 1.7204 +47072TIP3 H252824 5.951 10.134 20.916 0.3714 -0.7867 0.1561 +47073TIP3 OH252825 6.392 1.018 0.789 0.4213 0.0277 -0.4959 +47073TIP3 H152826 6.462 1.025 0.723 1.2830 0.3438 0.4253 +47073TIP3 H252827 6.403 1.095 0.844 -1.6521 0.9268 -1.2281 +47074TIP3 OH252828 10.001 7.099 22.131 0.1967 0.7066 0.0236 +47074TIP3 H152829 10.086 7.097 22.086 -0.7577 0.9860 -1.8759 +47074TIP3 H252830 10.010 7.169 22.197 0.9851 1.7094 -1.1115 +47075TIP3 OH252831 7.681 4.388 0.976 0.2269 -0.5105 1.1088 +47075TIP3 H152832 7.714 4.360 0.891 0.0920 -0.9140 1.1887 +47075TIP3 H252833 7.695 4.483 0.977 0.3224 -0.5181 0.6792 +47076TIP3 OH252834 8.478 7.590 19.806 0.2615 -0.3178 -0.1346 +47076TIP3 H152835 8.400 7.641 19.786 0.0208 -0.2285 0.9612 +47076TIP3 H252836 8.491 7.535 19.729 0.1305 0.8918 -1.0619 +47077TIP3 OH252837 0.620 0.888 3.071 0.5616 0.5756 0.6405 +47077TIP3 H152838 0.604 0.796 3.049 -1.5586 1.1429 -0.4597 +47077TIP3 H252839 0.614 0.934 2.988 -0.8649 1.9842 1.4699 +47078TIP3 OH252840 4.090 3.996 22.588 -0.2581 0.0327 -0.2529 +47078TIP3 H152841 4.084 4.019 22.496 1.5266 0.4202 -0.3146 +47078TIP3 H252842 4.151 3.922 22.590 1.8042 1.6425 0.7723 +47079TIP3 OH252843 3.269 1.726 20.444 -0.6208 0.0662 -0.5141 +47079TIP3 H152844 3.305 1.807 20.481 0.1141 0.4916 -2.0683 +47079TIP3 H252845 3.345 1.677 20.413 -1.1541 -0.5873 -0.8176 +47080TIP3 OH252846 7.392 5.679 3.902 0.2208 -0.3944 -0.1059 +47080TIP3 H152847 7.407 5.597 3.856 -0.6363 0.1493 -1.4009 +47080TIP3 H252848 7.317 5.661 3.960 -0.0617 -0.4907 -0.4983 +47081TIP3 OH252849 11.403 3.969 3.380 0.2351 -0.1892 -0.2668 +47081TIP3 H152850 11.340 3.960 3.451 -1.1980 -0.0162 -1.4763 +47081TIP3 H252851 11.485 3.933 3.415 -0.4820 -0.2426 1.3915 +47082TIP3 OH252852 3.996 3.951 2.174 0.4204 0.5549 0.1575 +47082TIP3 H152853 3.931 3.882 2.158 1.9829 -0.8839 -0.4070 +47082TIP3 H252854 4.025 3.977 2.086 0.8615 0.8841 0.3963 +47083TIP3 OH252855 10.085 9.365 22.710 0.3074 -0.1915 -0.0420 +47083TIP3 H152856 10.085 9.287 22.766 0.8829 0.3293 0.7016 +47083TIP3 H252857 10.025 9.343 22.639 0.9311 -1.5500 -0.1843 +47084TIP3 OH252858 8.865 3.712 2.234 -0.3699 0.0227 -0.1245 +47084TIP3 H152859 8.826 3.769 2.167 -1.3742 2.1323 2.0781 +47084TIP3 H252860 8.958 3.710 2.211 -0.3028 2.5010 -0.4396 +47085TIP3 OH252861 10.791 3.654 2.874 -0.3020 -0.3866 0.3199 +47085TIP3 H152862 10.702 3.674 2.845 -1.3740 -2.2065 2.1475 +47085TIP3 H252863 10.780 3.589 2.943 2.5614 -2.3045 -0.8637 +47086TIP3 OH252864 3.040 4.673 22.597 -0.6886 -0.3031 0.1164 +47086TIP3 H152865 2.981 4.620 22.544 -0.1985 0.3559 -1.1494 +47086TIP3 H252866 2.994 4.685 22.680 -1.3176 -1.6835 -0.0070 +47087TIP3 OH252867 11.705 4.682 22.600 0.3616 0.0172 0.4277 +47087TIP3 H152868 11.623 4.726 22.579 0.4002 -0.4457 -0.7234 +47087TIP3 H252869 11.711 4.609 22.539 2.3558 0.9242 -0.5770 +47088TIP3 OH252870 10.980 4.473 21.552 0.7978 -0.0189 -1.0021 +47088TIP3 H152871 11.007 4.496 21.463 0.7313 -1.9081 -1.5523 +47088TIP3 H252872 10.888 4.450 21.544 0.6866 0.1951 -0.3701 +47089TIP3 OH252873 5.814 0.157 3.281 -0.1774 0.5500 -0.6009 +47089TIP3 H152874 5.747 0.089 3.267 0.0260 0.1978 0.1024 +47089TIP3 H252875 5.822 0.200 3.196 0.6141 -1.1482 -1.4340 +47090TIP3 OH252876 10.685 0.995 2.955 0.2100 -0.0330 -0.2579 +47090TIP3 H152877 10.646 1.007 3.041 0.9879 1.9144 -0.1485 +47090TIP3 H252878 10.753 1.061 2.949 -0.0875 0.1613 -2.5237 +47091TIP3 OH252879 8.433 4.048 3.494 -0.2331 0.0381 -0.3420 +47091TIP3 H152880 8.481 3.971 3.461 -0.1344 -0.8064 1.6501 +47091TIP3 H252881 8.341 4.023 3.488 -0.1618 -0.7486 1.4055 +47092TIP3 OH252882 3.490 1.887 1.584 0.2909 0.2113 -0.0112 +47092TIP3 H152883 3.537 1.967 1.561 -1.0275 0.8249 -0.6815 +47092TIP3 H252884 3.398 1.910 1.573 -0.1226 -1.2697 0.2347 +47093TIP3 OH252885 8.329 6.495 0.672 0.0866 0.3591 0.0526 +47093TIP3 H152886 8.301 6.424 0.730 0.1468 0.7740 0.6032 +47093TIP3 H252887 8.257 6.558 0.674 -0.4593 -0.1769 -1.3168 +47094TIP3 OH252888 2.754 9.980 1.696 -0.1155 0.0112 0.5275 +47094TIP3 H152889 2.814 10.051 1.672 0.9624 -0.9051 0.4155 +47094TIP3 H252890 2.670 10.006 1.658 0.0618 1.5773 1.1294 +47095TIP3 OH252891 5.713 8.247 1.786 0.2077 0.4126 -0.6189 +47095TIP3 H152892 5.732 8.232 1.694 -0.8057 -2.9553 -0.4118 +47095TIP3 H252893 5.798 8.248 1.829 0.6372 1.1911 -1.4565 +47096TIP3 OH252894 9.102 9.311 3.354 0.3467 -0.1882 -0.4131 +47096TIP3 H152895 9.184 9.327 3.307 0.2780 -1.0926 -0.8694 +47096TIP3 H252896 9.043 9.275 3.288 -1.0360 2.1281 -0.5202 +47097TIP3 OH252897 7.514 7.771 0.006 0.3632 -0.2471 -0.1508 +47097TIP3 H152898 7.435 7.718 0.015 -0.1064 0.3845 -0.4255 +47097TIP3 H252899 7.537 7.796 0.095 1.0777 -1.5881 0.0611 +47098TIP3 OH252900 7.755 9.883 22.046 0.5415 -0.5701 0.0120 +47098TIP3 H152901 7.740 9.808 22.103 -0.7436 -0.6388 -0.3649 +47098TIP3 H252902 7.842 9.870 22.010 0.5383 -1.6178 0.3502 +47099TIP3 OH252903 10.586 5.162 3.521 -0.2570 0.0907 1.1733 +47099TIP3 H152904 10.623 5.189 3.605 2.0576 -1.5365 0.7772 +47099TIP3 H252905 10.595 5.239 3.465 0.9921 0.2948 1.6108 +47100TIP3 OH252906 10.772 2.074 22.120 0.1727 -0.0244 0.0113 +47100TIP3 H152907 10.811 2.152 22.159 0.2676 -0.0455 -0.0384 +47100TIP3 H252908 10.795 2.081 22.027 -1.9559 1.1899 -0.4855 +47101TIP3 OH252909 5.825 1.131 21.921 -0.2580 -0.0488 -0.8650 +47101TIP3 H152910 5.732 1.109 21.920 0.0725 -1.6811 0.3033 +47101TIP3 H252911 5.864 1.072 21.856 0.2611 -1.1010 0.3518 +47102TIP3 OH252912 7.934 9.581 21.512 0.0018 0.5874 0.2413 +47102TIP3 H152913 8.006 9.528 21.478 -0.0639 1.4650 -1.3467 +47102TIP3 H252914 7.907 9.635 21.438 0.0310 2.8088 1.7470 +47103TIP3 OH252915 10.309 2.662 2.716 -0.1377 0.4528 -0.2785 +47103TIP3 H152916 10.373 2.594 2.738 0.5381 1.5710 1.3376 +47103TIP3 H252917 10.284 2.642 2.625 1.7184 -0.6125 -0.6014 +47104TIP3 OH252918 8.001 9.038 22.712 -0.0245 -0.1065 0.2381 +47104TIP3 H152919 7.981 8.956 22.666 -1.4130 0.8618 -1.0065 +47104TIP3 H252920 7.960 9.028 22.798 -1.4541 -0.2138 -0.4120 +47105TIP3 OH252921 2.820 4.348 21.469 0.1327 -0.1395 0.4583 +47105TIP3 H152922 2.756 4.297 21.519 1.3139 -2.0186 0.1790 +47105TIP3 H252923 2.816 4.310 21.381 1.0992 0.2037 0.2606 +47106TIP3 OH252924 0.716 10.913 22.751 0.0440 0.2572 0.0552 +47106TIP3 H152925 0.654 10.878 22.687 1.0604 0.5927 -1.1501 +47106TIP3 H252926 0.734 10.840 22.810 -1.4020 0.1281 0.3784 +47107TIP3 OH252927 7.571 8.586 19.905 0.0324 0.2196 -0.0393 +47107TIP3 H152928 7.528 8.662 19.865 0.9948 0.5399 -0.4757 +47107TIP3 H252929 7.656 8.581 19.863 0.3250 -0.5826 0.6230 +47108TIP3 OH252930 8.334 1.922 23.091 -0.5676 0.1314 0.4171 +47108TIP3 H152931 8.291 1.839 23.115 -0.0465 -0.2110 0.1903 +47108TIP3 H252932 8.421 1.916 23.130 -0.0396 -0.0264 -0.7502 +47109TIP3 OH252933 5.309 10.169 13.670 -0.0606 -0.1015 -0.7551 +47109TIP3 H152934 5.308 10.152 13.764 1.2361 0.4176 -0.6312 +47109TIP3 H252935 5.229 10.128 13.638 -0.4849 -0.3566 0.5560 +47110TIP3 OH252936 10.457 6.512 18.998 -0.0022 -0.9186 -0.3324 +47110TIP3 H152937 10.467 6.539 19.089 0.0494 -0.6775 -0.4092 +47110TIP3 H252938 10.522 6.564 18.951 -0.7208 -0.3009 -0.6569 +47111TIP3 OH252939 1.222 4.458 2.377 0.1655 -0.6251 -0.4101 +47111TIP3 H152940 1.144 4.407 2.396 -0.3171 1.1069 2.9620 +47111TIP3 H252941 1.294 4.408 2.415 0.1874 -0.4375 -0.2053 +47112TIP3 OH252942 8.806 2.108 20.027 -0.1040 0.3281 -0.0833 +47112TIP3 H152943 8.856 2.075 19.952 -0.3342 2.1839 -1.1030 +47112TIP3 H252944 8.715 2.106 19.997 -0.3272 -0.0660 0.6148 +47113TIP3 OH252945 1.858 6.399 0.046 0.3546 0.0590 -0.7197 +47113TIP3 H152946 1.871 6.314 0.004 -1.3469 -1.3330 1.3372 +47113TIP3 H252947 1.784 6.438 0.001 0.9571 0.3437 -1.4801 +47114TIP3 OH252948 1.700 7.809 2.689 -0.5747 0.2492 -0.3916 +47114TIP3 H152949 1.782 7.786 2.734 0.0320 2.1465 -0.4174 +47114TIP3 H252950 1.715 7.898 2.657 -2.0669 0.0270 -1.8422 +47115TIP3 OH252951 7.074 3.385 3.059 0.5994 -0.1127 0.0081 +47115TIP3 H152952 7.149 3.368 3.117 -0.2956 -1.6602 0.7575 +47115TIP3 H252953 7.069 3.308 3.003 -1.3130 -0.7248 0.9613 +47116TIP3 OH252954 9.072 0.493 20.725 0.4376 0.1012 0.1563 +47116TIP3 H152955 8.981 0.468 20.737 0.2887 -0.1410 -1.2599 +47116TIP3 H252956 9.119 0.410 20.722 0.9034 0.2489 2.0301 +47117TIP3 OH252957 0.720 0.531 22.885 -0.1251 0.2979 0.3636 +47117TIP3 H152958 0.773 0.524 22.964 1.1478 -0.8789 -0.5455 +47117TIP3 H252959 0.762 0.599 22.833 -1.3670 1.5636 0.9624 +47118TIP3 OH252960 8.975 4.228 0.262 0.3902 0.0994 0.2563 +47118TIP3 H152961 9.021 4.153 0.301 0.0900 0.0803 0.5777 +47118TIP3 H252962 9.041 4.270 0.206 0.8610 0.1878 0.8676 +47119TIP3 OH252963 7.518 6.902 22.210 0.2197 -0.6725 -0.8528 +47119TIP3 H152964 7.467 6.929 22.133 0.6659 -1.7838 -1.5542 +47119TIP3 H252965 7.478 6.819 22.236 0.9656 -0.9986 -0.7410 +47120TIP3 OH252966 5.019 4.114 3.468 -0.6751 -0.7841 -0.2252 +47120TIP3 H152967 4.981 4.201 3.472 0.9548 -0.0885 2.1004 +47120TIP3 H252968 5.007 4.086 3.377 -3.2525 0.8776 -0.4997 +47121TIP3 OH252969 0.330 5.478 23.514 0.9443 0.5300 -0.5528 +47121TIP3 H152970 0.336 5.422 23.592 2.8843 -0.8542 -1.6026 +47121TIP3 H252971 0.386 5.553 23.533 2.8851 -0.6826 -1.2257 +47122TIP3 OH252972 0.280 0.116 2.172 0.2941 -0.0958 0.1985 +47122TIP3 H152973 0.346 0.115 2.242 0.3729 2.4287 0.2804 +47122TIP3 H252974 0.327 0.084 2.095 1.0381 -0.2299 0.6972 +47123TIP3 OH252975 10.202 6.878 2.387 -0.9526 -0.3574 0.3568 +47123TIP3 H152976 10.208 6.955 2.330 -2.3502 -1.6469 -1.6558 +47123TIP3 H252977 10.117 6.888 2.431 -0.8370 -0.4296 0.5966 +47124TIP3 OH252978 2.809 9.210 0.056 0.1102 0.2980 0.2335 +47124TIP3 H152979 2.786 9.169 0.139 0.1146 -0.2331 -0.0256 +47124TIP3 H252980 2.820 9.137 -0.005 0.8550 0.6371 -0.0519 +47125TIP3 OH252981 0.421 6.813 20.842 -0.1829 0.1610 -0.7774 +47125TIP3 H152982 0.447 6.732 20.797 -0.0071 0.0075 -0.4088 +47125TIP3 H252983 0.457 6.883 20.789 -1.1552 0.0428 -1.6324 +47126TIP3 OH252984 5.994 11.085 1.156 0.4669 0.5642 0.2543 +47126TIP3 H152985 5.907 11.096 1.117 0.7694 1.0694 -0.3011 +47126TIP3 H252986 6.054 11.115 1.087 1.2244 -1.9561 -0.2825 +47127TIP3 OH252987 10.102 5.327 1.719 0.5840 0.8878 0.3408 +47127TIP3 H152988 10.026 5.269 1.717 0.0064 1.6336 -1.4456 +47127TIP3 H252989 10.174 5.272 1.749 -0.6954 0.2576 2.4625 +47128TIP3 OH252990 4.144 5.181 1.983 0.0290 0.1834 -0.6741 +47128TIP3 H152991 4.163 5.272 1.959 0.8590 0.1160 -0.3282 +47128TIP3 H252992 4.208 5.162 2.052 0.5783 -1.0014 -1.4855 +47129TIP3 OH252993 8.873 3.632 23.169 -0.6018 -0.4330 0.0978 +47129TIP3 H152994 8.819 3.555 23.184 -0.7760 -0.2645 0.3389 +47129TIP3 H252995 8.880 3.674 23.255 -1.4999 0.4665 -0.2495 +47130TIP3 OH252996 4.101 6.584 23.221 -0.1348 -0.2646 -0.2671 +47130TIP3 H152997 4.006 6.589 23.212 0.0441 1.3055 -2.3028 +47130TIP3 H252998 4.118 6.594 23.314 -1.9588 0.0818 0.0590 +47131TIP3 OH252999 7.181 2.671 1.769 0.5860 -0.9862 0.1981 +47131TIP3 H153000 7.214 2.663 1.680 1.3893 -2.2704 0.5857 +47131TIP3 H253001 7.087 2.654 1.761 0.0581 1.8258 -0.7858 +47132TIP3 OH253002 9.440 5.504 0.018 0.2382 -0.7956 0.4684 +47132TIP3 H153003 9.392 5.585 0.005 -0.1020 -1.0702 -0.0166 +47132TIP3 H253004 9.372 5.439 0.037 0.5718 -0.7826 1.8680 +47133TIP3 OH253005 0.551 11.669 20.770 -0.8056 0.1724 0.4963 +47133TIP3 H153006 0.526 11.667 20.677 0.8123 3.2316 -0.1478 +47133TIP3 H253007 0.490 11.730 20.810 -0.2254 0.4647 0.9531 +47134TIP3 OH253008 7.227 5.851 1.468 0.2802 0.0534 0.9342 +47134TIP3 H153009 7.297 5.916 1.460 0.6122 -0.3882 0.2205 +47134TIP3 H253010 7.271 5.767 1.466 -0.4103 -0.3493 -2.1233 +47135TIP3 OH253011 5.209 2.140 22.209 -0.7703 0.8213 0.4147 +47135TIP3 H153012 5.197 2.054 22.168 0.4680 1.0827 -0.5469 +47135TIP3 H253013 5.268 2.123 22.283 -0.6548 0.8147 0.3203 +47136TIP3 OH253014 11.049 7.359 2.260 0.4752 0.4272 -0.2778 +47136TIP3 H153015 11.070 7.449 2.235 1.7111 0.3638 0.4371 +47136TIP3 H253016 11.050 7.360 2.355 -1.0604 -0.0210 -0.2257 +47137TIP3 OH253017 1.549 5.850 18.945 0.5193 -0.2540 0.0746 +47137TIP3 H153018 1.642 5.841 18.967 0.2361 0.3156 1.7144 +47137TIP3 H253019 1.545 5.929 18.891 0.7754 1.0636 1.8875 +47138TIP3 OH253020 8.294 8.178 21.279 -1.2310 0.1277 0.7224 +47138TIP3 H153021 8.271 8.085 21.274 0.1290 -0.3142 1.7803 +47138TIP3 H253022 8.304 8.195 21.373 -2.9653 1.7787 0.6732 +47139TIP3 OH253023 11.246 1.365 3.254 -0.3535 0.4158 0.1277 +47139TIP3 H153024 11.297 1.428 3.305 0.4173 -0.3243 0.2887 +47139TIP3 H253025 11.211 1.304 3.320 0.3805 -0.3562 -0.1798 +47140TIP3 OH253026 0.691 1.978 22.683 0.0067 -0.4448 -0.2541 +47140TIP3 H153027 0.773 2.011 22.648 -0.0884 0.3426 0.2533 +47140TIP3 H253028 0.708 1.886 22.703 0.8578 -0.2014 0.1486 +47141TIP3 OH253029 0.814 9.470 23.374 -0.5149 0.1099 0.2391 +47141TIP3 H153030 0.857 9.441 23.294 -0.0265 0.6617 0.2886 +47141TIP3 H253031 0.837 9.563 23.381 2.6981 -0.6525 2.9397 +47142TIP3 OH253032 11.108 8.677 0.784 0.2878 -0.1263 0.0727 +47142TIP3 H153033 11.121 8.596 0.833 0.2529 0.3604 0.9159 +47142TIP3 H253034 11.013 8.688 0.781 0.3230 0.5400 1.0909 +47143TIP3 OH253035 8.230 3.705 2.889 0.6173 0.5830 -0.1020 +47143TIP3 H153036 8.235 3.676 2.798 0.2195 1.0131 -0.2730 +47143TIP3 H253037 8.175 3.640 2.932 -0.2518 1.0485 -0.4754 +47144TIP3 OH253038 9.286 0.449 21.742 0.3758 -0.2526 -0.9810 +47144TIP3 H153039 9.340 0.398 21.681 -1.2023 -2.7200 -0.4564 +47144TIP3 H253040 9.242 0.383 21.796 -1.2412 1.7360 0.2735 +47145TIP3 OH253041 3.602 8.553 2.167 -0.2900 -0.3368 0.0940 +47145TIP3 H153042 3.568 8.551 2.256 0.1343 -2.0442 0.2456 +47145TIP3 H253043 3.525 8.536 2.112 -0.9526 2.6178 -0.0730 +47146TIP3 OH253044 4.197 10.478 3.937 0.2256 0.1725 0.1831 +47146TIP3 H153045 4.283 10.441 3.920 0.4581 0.0003 1.6237 +47146TIP3 H253046 4.208 10.529 4.017 -0.8514 0.7437 -0.0061 +47147TIP3 OH253047 8.691 5.633 19.635 0.6623 0.1643 -0.0270 +47147TIP3 H153048 8.751 5.685 19.689 -1.5916 1.0786 1.7870 +47147TIP3 H253049 8.691 5.547 19.676 2.1848 -0.4720 -1.2650 +47148TIP3 OH253050 3.702 0.469 21.312 -0.3734 -0.3053 0.4778 +47148TIP3 H153051 3.770 0.467 21.379 -1.9831 0.2315 2.2078 +47148TIP3 H253052 3.620 0.457 21.360 -1.6926 1.1611 -1.2582 +47149TIP3 OH253053 8.924 10.257 23.404 0.1512 0.1715 -0.1643 +47149TIP3 H153054 8.938 10.286 23.494 0.0958 -2.0579 0.6484 +47149TIP3 H253055 8.856 10.315 23.370 -0.3012 0.6659 1.4774 +47150TIP3 OH253056 11.393 6.855 22.575 0.1214 0.0207 0.1623 +47150TIP3 H153057 11.454 6.877 22.505 0.6038 1.8182 1.0866 +47150TIP3 H253058 11.444 6.866 22.655 -0.9256 -0.2173 0.8819 +47151TIP3 OH253059 0.308 5.853 21.878 0.5734 -0.1349 -0.2456 +47151TIP3 H153060 0.354 5.937 21.884 0.3658 -0.0981 1.2849 +47151TIP3 H253061 0.346 5.810 21.802 1.5151 0.8540 -0.3591 +47152TIP3 OH253062 4.307 11.016 3.428 0.5607 0.2512 -0.2405 +47152TIP3 H153063 4.244 11.074 3.472 1.8600 1.7881 -0.3291 +47152TIP3 H253064 4.327 11.059 3.346 2.9316 0.6669 0.4802 +47153TIP3 OH253065 0.304 11.594 3.545 0.7230 -0.6196 0.3714 +47153TIP3 H153066 0.348 11.541 3.611 0.5698 -1.9265 -0.5418 +47153TIP3 H253067 0.213 11.564 3.547 1.0040 -1.7537 -1.4071 +47154TIP3 OH253068 2.147 7.509 21.417 0.0442 0.2742 0.5739 +47154TIP3 H153069 2.213 7.512 21.486 0.2286 -0.0398 0.4141 +47154TIP3 H253070 2.090 7.584 21.435 -0.1209 -0.0169 1.2702 +47155TIP3 OH253071 9.958 7.656 19.806 -0.8301 0.5500 -0.3164 +47155TIP3 H153072 9.898 7.677 19.735 -1.0988 -0.4399 -0.3891 +47155TIP3 H253073 10.030 7.609 19.764 0.4814 2.4917 -0.3716 +47156TIP3 OH253074 9.162 2.342 0.974 0.0340 -0.2753 -0.0627 +47156TIP3 H153075 9.155 2.308 1.063 -0.8728 0.8294 0.3086 +47156TIP3 H253076 9.232 2.408 0.979 -1.8936 1.8789 0.5806 +47157TIP3 OH253077 4.855 4.045 23.147 0.1154 0.0571 -0.3543 +47157TIP3 H153078 4.940 4.075 23.181 0.8760 1.2193 -2.9948 +47157TIP3 H253079 4.877 4.000 23.066 -1.6577 -1.9181 0.1870 +47158TIP3 OH253080 0.282 11.234 1.692 -0.3085 -0.1276 -0.2487 +47158TIP3 H153081 0.281 11.315 1.641 -1.3391 0.4917 0.7183 +47158TIP3 H253082 0.375 11.210 1.697 -0.1875 -0.3226 -2.5324 +47159TIP3 OH253083 5.536 7.329 19.652 0.4105 -0.0384 0.5759 +47159TIP3 H153084 5.607 7.327 19.588 0.7734 1.2066 0.9118 +47159TIP3 H253085 5.578 7.357 19.734 -0.5589 1.4587 0.6048 +47160TIP3 OH253086 3.848 10.474 1.310 0.3003 0.3555 0.0044 +47160TIP3 H153087 3.910 10.432 1.251 1.0294 0.0596 0.9582 +47160TIP3 H253088 3.875 10.566 1.313 -0.1567 0.5231 -0.6269 +47161TIP3 OH253089 8.439 3.097 1.192 -0.8459 -0.5169 -0.0292 +47161TIP3 H153090 8.387 3.170 1.160 -2.0305 -1.1017 0.5181 +47161TIP3 H253091 8.525 3.109 1.151 -1.5657 0.1484 -1.4215 +47162TIP3 OH253092 8.014 6.561 22.835 -0.0377 0.6589 -0.2754 +47162TIP3 H153093 8.038 6.492 22.897 -1.4204 1.1817 0.8945 +47162TIP3 H253094 7.923 6.542 22.813 -0.4717 2.1534 0.1399 +47163TIP3 OH253095 2.709 1.779 19.045 -0.0537 0.8250 -0.2895 +47163TIP3 H153096 2.708 1.684 19.028 -1.3060 0.2525 2.4581 +47163TIP3 H253097 2.620 1.807 19.023 0.5544 1.5886 -1.9130 +47164TIP3 OH253098 9.208 10.979 0.519 0.5180 0.4325 -0.0258 +47164TIP3 H153099 9.250 10.894 0.524 -2.2068 -0.9990 0.1378 +47164TIP3 H253100 9.131 10.972 0.576 -0.9995 2.2162 -1.7044 +47165TIP3 OH253101 6.249 9.013 22.239 -0.0577 0.3437 0.4241 +47165TIP3 H153102 6.195 9.092 22.245 -1.2321 -0.4089 0.1657 +47165TIP3 H253103 6.336 9.045 22.214 -1.1452 1.3565 -2.5457 +47166TIP3 OH253104 4.050 5.054 20.413 -0.6017 -0.0597 -0.2950 +47166TIP3 H153105 4.050 5.137 20.366 -3.5147 -0.6064 -1.4572 +47166TIP3 H253106 4.075 4.989 20.347 -1.2919 -0.4400 -0.1917 +47167TIP3 OH253107 1.765 0.038 22.760 0.2295 0.3438 0.2441 +47167TIP3 H153108 1.816 -0.040 22.737 -1.0947 -0.4418 -0.1849 +47167TIP3 H253109 1.728 0.068 22.677 -0.2177 0.7250 0.5744 +47168TIP3 OH253110 0.296 8.578 3.023 -0.5450 -0.3504 -0.2601 +47168TIP3 H153111 0.277 8.596 3.115 -1.4583 0.6417 -0.6259 +47168TIP3 H253112 0.373 8.521 3.025 -1.6117 -1.8382 1.1880 +47169TIP3 OH253113 7.054 10.873 22.091 -0.3948 -0.5704 0.8326 +47169TIP3 H153114 7.041 10.959 22.051 -0.9848 -1.3818 -0.7958 +47169TIP3 H253115 7.114 10.827 22.032 0.3230 -1.1158 1.9516 +47170TIP3 OH253116 3.186 8.785 3.358 0.0110 0.4159 -0.0868 +47170TIP3 H153117 3.223 8.797 3.271 1.0068 2.4281 0.5559 +47170TIP3 H253118 3.168 8.873 3.390 -1.8208 -0.3366 1.1602 +47171TIP3 OH253119 10.848 1.128 1.641 -0.2340 0.3980 0.3758 +47171TIP3 H153120 10.768 1.082 1.665 -0.4002 0.1103 -0.6763 +47171TIP3 H253121 10.840 1.213 1.684 -1.7937 0.9301 -0.8671 +47172TIP3 OH253122 3.429 2.654 0.842 0.3675 0.2979 -0.2051 +47172TIP3 H153123 3.445 2.581 0.901 -0.4429 -0.5948 -1.0440 +47172TIP3 H253124 3.514 2.675 0.804 0.5612 -0.3804 -0.1460 +47173TIP3 OH253125 8.273 7.125 1.958 0.1554 -0.2383 -0.1014 +47173TIP3 H153126 8.183 7.141 1.930 0.1253 -2.1817 -1.2607 +47173TIP3 H253127 8.265 7.086 2.045 -0.1990 -1.2373 -0.5683 +47174TIP3 OH253128 7.662 9.066 2.327 0.3686 -1.0628 -0.7230 +47174TIP3 H153129 7.730 9.064 2.260 0.5415 2.7244 -0.9110 +47174TIP3 H253130 7.588 9.108 2.283 0.4091 1.3177 1.2823 +47175TIP3 OH253131 4.220 4.774 1.592 -0.2060 -0.1420 0.1235 +47175TIP3 H153132 4.313 4.791 1.575 -0.3807 1.4915 0.5912 +47175TIP3 H253133 4.217 4.736 1.679 0.1727 -2.4881 -0.8040 +47176TIP3 OH253134 8.298 5.448 1.034 0.0280 -0.5143 0.1885 +47176TIP3 H153135 8.215 5.401 1.043 -0.5651 0.3065 -0.8381 +47176TIP3 H253136 8.314 5.484 1.122 0.9897 -3.3477 1.2681 +47177TIP3 OH253137 8.486 8.251 0.733 0.0816 0.0229 -0.1901 +47177TIP3 H153138 8.443 8.168 0.752 -1.8741 1.4010 2.0063 +47177TIP3 H253139 8.570 8.247 0.780 0.7502 -1.2547 -1.4246 +47178TIP3 OH253140 4.956 0.753 21.905 0.0662 -0.0185 0.0467 +47178TIP3 H153141 4.880 0.755 21.847 0.4473 -0.2833 -0.4796 +47178TIP3 H253142 4.957 0.839 21.947 -0.4126 0.0523 -0.0880 +47179TIP3 OH253143 8.356 7.740 21.815 -0.6623 0.2788 0.0559 +47179TIP3 H153144 8.291 7.674 21.839 -1.7343 0.3396 -2.4113 +47179TIP3 H253145 8.308 7.803 21.761 1.1631 1.0123 -0.7993 +47180TIP3 OH253146 1.148 0.681 23.139 -0.1691 0.3182 0.3979 +47180TIP3 H153147 1.183 0.592 23.147 1.3162 0.8034 -0.3757 +47180TIP3 H253148 1.220 0.737 23.167 -0.2121 1.3605 -1.4204 +47181TIP3 OH253149 9.668 2.391 22.574 0.9673 0.9138 0.0424 +47181TIP3 H153150 9.748 2.350 22.542 0.4685 -2.0435 2.1057 +47181TIP3 H253151 9.664 2.365 22.666 -1.7153 2.0621 0.3337 +47182TIP3 OH253152 0.057 0.777 0.311 0.4916 -0.0218 0.6669 +47182TIP3 H153153 0.116 0.752 0.239 0.6412 -2.9098 1.6344 +47182TIP3 H253154 -0.025 0.798 0.268 0.7994 -0.9337 -0.4312 +47183TIP3 OH253155 1.690 3.603 22.229 0.1286 0.0959 0.3119 +47183TIP3 H153156 1.753 3.606 22.156 -0.0423 -0.5918 0.1280 +47183TIP3 H253157 1.612 3.646 22.195 0.8098 1.8352 0.8695 +47184TIP3 OH253158 2.845 7.526 1.607 -0.0759 0.0434 -0.1135 +47184TIP3 H153159 2.865 7.557 1.519 -0.7541 0.0315 -0.2772 +47184TIP3 H253160 2.750 7.527 1.612 -0.1710 4.4576 2.1815 +47185TIP3 OH253161 4.913 2.507 2.102 0.3754 0.4790 -0.1237 +47185TIP3 H153162 4.936 2.578 2.043 -0.0560 -0.2567 -1.2137 +47185TIP3 H253163 4.820 2.522 2.122 0.4843 0.6481 0.2585 +47186TIP3 OH253164 7.077 4.835 20.447 -0.0115 0.7393 -0.1340 +47186TIP3 H153165 7.147 4.785 20.488 0.4408 1.4083 -0.0748 +47186TIP3 H253166 7.075 4.917 20.496 0.0115 1.2365 -0.9514 +47187TIP3 OH253167 3.327 4.951 1.498 -0.6036 0.4078 0.2268 +47187TIP3 H153168 3.234 4.942 1.519 -1.5582 1.1740 -3.0649 +47187TIP3 H253169 3.329 4.981 1.407 2.8844 1.0620 0.3519 +47188TIP3 OH253170 1.347 4.141 23.536 -0.3650 0.0936 -0.0527 +47188TIP3 H153171 1.442 4.137 23.545 -0.1334 2.5430 -0.6559 +47188TIP3 H253172 1.330 4.122 23.444 -0.3994 0.2575 -0.0806 +47189TIP3 OH253173 5.365 3.354 3.421 -0.4154 -0.1543 -0.0003 +47189TIP3 H153174 5.427 3.409 3.469 -0.8093 1.4465 -1.2559 +47189TIP3 H253175 5.417 3.312 3.353 -0.5915 0.8786 -0.8012 +47190TIP3 OH253176 9.215 9.116 20.805 -0.1494 -0.1111 0.0814 +47190TIP3 H153177 9.232 9.023 20.818 0.5940 0.0761 0.5407 +47190TIP3 H253178 9.135 9.134 20.853 -0.7824 -0.6887 -0.7377 +47191TIP3 OH253179 0.074 9.349 22.778 -0.2189 -0.1352 -0.5613 +47191TIP3 H153180 0.125 9.409 22.724 -0.3726 0.7938 0.2934 +47191TIP3 H253181 0.052 9.277 22.719 0.8025 0.1661 -1.3434 +47192TIP3 OH253182 1.900 11.219 21.571 -0.1724 -0.6723 -0.0290 +47192TIP3 H153183 1.812 11.248 21.596 -0.1529 0.8562 -1.5683 +47192TIP3 H253184 1.953 11.230 21.650 -0.8921 0.5183 0.3024 +47193TIP3 OH253185 5.665 3.661 0.301 0.6890 0.2823 0.1944 +47193TIP3 H153186 5.747 3.708 0.319 1.0416 0.1209 -0.9214 +47193TIP3 H253187 5.607 3.686 0.373 0.9381 2.2419 -0.2316 +47194TIP3 OH253188 6.990 11.633 20.510 0.0597 -0.3695 0.5469 +47194TIP3 H153189 6.921 11.644 20.445 1.0744 -0.5743 -0.5908 +47194TIP3 H253190 6.980 11.543 20.540 0.5243 -0.7688 -0.4533 +47195TIP3 OH253191 7.993 6.518 21.005 0.1467 -0.1215 -0.2169 +47195TIP3 H153192 7.917 6.463 21.021 1.8180 -2.3362 0.6551 +47195TIP3 H253193 8.045 6.471 20.940 1.0619 1.0520 -0.3862 +47196TIP3 OH253194 3.587 10.009 2.993 -0.2620 -0.5042 0.8590 +47196TIP3 H153195 3.521 10.011 2.923 0.9226 -0.6676 -0.3059 +47196TIP3 H253196 3.590 10.099 3.025 -2.2833 -0.8430 2.1682 +47197TIP3 OH253197 6.951 4.022 20.635 0.4805 0.3574 -0.1790 +47197TIP3 H153198 6.875 4.054 20.682 1.1401 0.6392 0.7373 +47197TIP3 H253199 6.988 3.955 20.693 0.2177 -0.6763 -1.1820 +47198TIP3 OH253200 1.236 7.685 20.608 -0.4993 0.9599 0.0121 +47198TIP3 H153201 1.286 7.666 20.688 -0.0195 1.6622 -0.1030 +47198TIP3 H253202 1.148 7.704 20.640 -0.6733 -0.1688 0.2330 +47199TIP3 OH253203 5.587 4.602 22.346 -0.3972 -0.4431 -0.0457 +47199TIP3 H153204 5.633 4.686 22.349 0.0282 -0.6968 2.3985 +47199TIP3 H253205 5.598 4.565 22.433 -3.8941 -1.2598 0.2187 +47200TIP3 OH253206 8.977 4.388 4.626 -0.8088 -0.0045 -0.0481 +47200TIP3 H153207 8.979 4.362 4.534 -2.3964 -1.2632 0.2384 +47200TIP3 H253208 9.031 4.324 4.671 -1.9320 -0.8189 0.1862 +47201TIP3 OH253209 9.131 1.633 1.456 -0.5410 0.0415 0.0818 +47201TIP3 H153210 9.086 1.650 1.373 -1.1965 -1.6680 0.0535 +47201TIP3 H253211 9.224 1.635 1.433 -0.5574 2.5137 -0.0686 +47202TIP3 OH253212 8.306 7.956 3.726 0.2315 -0.5363 -0.6829 +47202TIP3 H153213 8.401 7.947 3.726 0.2625 -0.2577 -1.0824 +47202TIP3 H253214 8.287 8.009 3.803 0.4351 -0.2785 -0.8070 +47203TIP3 OH253215 6.683 5.495 0.533 1.1199 0.2151 0.5354 +47203TIP3 H153216 6.657 5.410 0.497 0.5017 0.4064 0.5174 +47203TIP3 H253217 6.628 5.506 0.610 -2.1530 2.5813 -1.8541 +47204TIP3 OH253218 1.617 3.625 18.895 -0.7101 -0.9154 -0.8139 +47204TIP3 H153219 1.687 3.630 18.961 -1.1389 1.2170 -0.4615 +47204TIP3 H253220 1.659 3.586 18.819 0.2264 -1.9069 0.1772 +47205TIP3 OH253221 8.807 4.692 21.350 -0.0356 -0.0312 0.4353 +47205TIP3 H153222 8.816 4.608 21.395 0.2277 0.2480 0.9165 +47205TIP3 H253223 8.713 4.709 21.351 -0.0060 0.1306 1.1905 +47206TIP3 OH253224 1.137 5.648 1.802 -0.2602 0.5029 -0.0061 +47206TIP3 H153225 1.221 5.652 1.848 -0.3084 -0.0095 0.1367 +47206TIP3 H253226 1.084 5.717 1.841 -0.3866 -0.0786 0.8791 +47207TIP3 OH253227 11.465 8.251 20.112 -0.3303 0.2037 0.0494 +47207TIP3 H153228 11.461 8.194 20.189 1.3654 -0.0203 0.0070 +47207TIP3 H253229 11.481 8.192 20.039 -1.8304 0.4262 -0.5112 +47208TIP3 OH253230 2.718 0.094 3.414 0.3505 0.0436 -0.0683 +47208TIP3 H153231 2.703 0.183 3.446 -0.8781 -0.1216 -0.1362 +47208TIP3 H253232 2.782 0.057 3.476 1.4186 1.1774 -0.4503 +47209TIP3 OH253233 5.336 3.471 22.141 -0.0750 -0.0199 0.0819 +47209TIP3 H153234 5.317 3.557 22.103 -0.7108 0.9968 2.5087 +47209TIP3 H253235 5.429 3.476 22.165 -0.4130 0.5003 1.3535 +47210TIP3 OH253236 4.390 3.301 20.669 -0.7983 0.2373 0.1766 +47210TIP3 H153237 4.351 3.252 20.741 1.7076 -1.8606 0.2544 +47210TIP3 H253238 4.327 3.294 20.598 -1.1384 -2.0355 0.6260 +47211TIP3 OH253239 1.930 10.913 1.261 -0.1086 -0.4490 -0.2740 +47211TIP3 H153240 1.988 10.888 1.189 0.1857 -1.5948 0.3284 +47211TIP3 H253241 1.891 10.830 1.289 -2.3448 0.3095 -0.8983 +47212TIP3 OH253242 0.867 3.999 0.843 -0.6061 -0.2261 -0.4926 +47212TIP3 H153243 0.917 3.917 0.837 -0.1580 0.1049 -1.6209 +47212TIP3 H253244 0.860 4.029 0.752 -3.3652 -0.5411 -0.4503 +47213TIP3 OH253245 5.310 6.052 2.881 -0.3436 0.1038 -0.0450 +47213TIP3 H153246 5.344 5.970 2.915 1.5695 0.9380 0.1842 +47213TIP3 H253247 5.347 6.059 2.793 0.0363 1.0108 0.1799 +47214TIP3 OH253248 5.835 7.961 2.408 0.1057 -0.1605 -0.2299 +47214TIP3 H153249 5.885 7.900 2.462 0.6108 -1.8005 -2.4109 +47214TIP3 H253250 5.746 7.926 2.410 0.0340 0.0240 -0.1480 +47215TIP3 OH253251 1.737 10.353 3.846 0.4109 -0.3555 0.3839 +47215TIP3 H153252 1.771 10.439 3.869 -1.7568 0.7468 -0.2199 +47215TIP3 H253253 1.814 10.301 3.825 1.8486 1.0898 1.8329 +47216TIP3 OH253254 6.801 5.982 21.548 -0.1255 -0.7818 0.0248 +47216TIP3 H153255 6.801 5.887 21.556 -0.8518 -0.7220 0.8284 +47216TIP3 H253256 6.830 5.998 21.458 -0.1346 -1.7590 -0.1639 +47217TIP3 OH253257 11.170 2.319 2.680 0.0922 -0.9507 -0.3895 +47217TIP3 H153258 11.118 2.396 2.703 0.2413 -0.2053 -2.3086 +47217TIP3 H253259 11.122 2.246 2.717 -1.6282 -0.1645 -0.9326 +47218TIP3 OH253260 10.246 1.017 0.436 0.0257 -0.0378 0.1918 +47218TIP3 H153261 10.194 0.965 0.375 -0.1019 -0.0661 0.3222 +47218TIP3 H253262 10.255 1.102 0.393 1.0386 -0.4477 -0.4475 +47219TIP3 OH253263 3.697 10.437 2.948 0.7481 -0.6231 -0.2122 +47219TIP3 H153264 3.660 10.375 3.011 0.7851 -1.4934 -1.0313 +47219TIP3 H253265 3.744 10.500 3.003 -1.1440 -0.0198 0.7766 +47220TIP3 OH253266 9.395 6.525 22.613 0.0453 0.1633 -0.0363 +47220TIP3 H153267 9.371 6.615 22.591 -0.5490 0.5333 1.8908 +47220TIP3 H253268 9.486 6.517 22.587 -0.1151 1.0727 -0.9248 +47221TIP3 OH253269 9.211 6.272 21.734 0.4486 0.1216 0.2200 +47221TIP3 H153270 9.206 6.202 21.799 0.6827 -0.3327 -0.2490 +47221TIP3 H253271 9.293 6.318 21.754 2.1322 -1.8709 -1.5770 +47222TIP3 OH253272 6.495 1.290 0.701 0.3668 -0.1981 -0.1347 +47222TIP3 H153273 6.569 1.232 0.683 1.1721 1.2611 -1.9087 +47222TIP3 H253274 6.534 1.378 0.703 -1.1729 0.5136 -0.0872 +47223TIP3 OH253275 10.946 4.719 19.840 -0.5019 -0.2063 0.4655 +47223TIP3 H153276 11.004 4.647 19.866 0.1707 -0.2163 -0.9469 +47223TIP3 H253277 11.005 4.785 19.802 -1.2748 0.4163 0.3097 +47224TIP3 OH253278 2.449 8.571 1.311 0.3213 0.1229 0.3144 +47224TIP3 H153279 2.430 8.556 1.403 1.1898 0.1368 0.5083 +47224TIP3 H253280 2.444 8.484 1.271 -2.7620 0.4345 -0.1973 +47225TIP3 OH253281 5.500 6.282 2.334 -0.2089 0.0047 0.1822 +47225TIP3 H153282 5.495 6.193 2.298 -2.3227 -0.0608 0.5047 +47225TIP3 H253283 5.422 6.290 2.388 0.9158 1.4330 1.7032 +47226TIP3 OH253284 8.665 8.240 19.147 0.4139 0.2780 -0.7046 +47226TIP3 H153285 8.613 8.310 19.186 -0.5157 -1.6980 1.9045 +47226TIP3 H253286 8.731 8.285 19.095 -1.4679 2.9914 -0.9559 +47227TIP3 OH253287 7.743 6.942 1.196 0.4615 -0.0675 -0.1236 +47227TIP3 H153288 7.821 6.887 1.210 0.5334 -0.0297 -0.3630 +47227TIP3 H253289 7.682 6.885 1.149 0.2335 -0.1860 0.3130 +47228TIP3 OH253290 3.182 5.985 2.206 -0.6550 0.0367 -0.4162 +47228TIP3 H153291 3.227 6.061 2.169 0.4504 0.2526 1.2518 +47228TIP3 H253292 3.139 5.943 2.131 2.2766 -0.1444 -2.1624 +47229TIP3 OH253293 8.393 6.768 2.741 0.0583 0.0994 0.2894 +47229TIP3 H153294 8.422 6.751 2.652 1.3012 0.6989 0.5635 +47229TIP3 H253295 8.396 6.863 2.750 2.5398 -0.0428 1.7706 +47230TIP3 OH253296 4.295 3.721 21.933 -0.5838 -0.3795 0.0742 +47230TIP3 H153297 4.216 3.758 21.971 -0.4273 0.3418 -0.2855 +47230TIP3 H253298 4.359 3.723 22.004 0.1477 2.3328 -0.5705 +47231TIP3 OH253299 0.882 2.718 0.052 0.0395 0.3267 -0.5069 +47231TIP3 H153300 0.901 2.744 -0.038 -2.9873 1.2565 -1.0072 +47231TIP3 H253301 0.857 2.799 0.095 -0.1544 -0.3567 0.7099 +47232TIP3 OH253302 4.742 8.358 23.263 0.3113 0.0035 -0.3205 +47232TIP3 H153303 4.719 8.335 23.173 -1.2266 2.4302 -0.6220 +47232TIP3 H253304 4.690 8.436 23.283 0.2422 -0.6856 2.8395 +47233TIP3 OH253305 11.228 8.096 20.981 -0.2399 0.3020 0.5974 +47233TIP3 H153306 11.184 8.074 21.064 -1.2542 -0.0097 -0.0072 +47233TIP3 H253307 11.297 8.030 20.973 -1.0684 -0.5875 0.4978 +47234TIP3 OH253308 10.500 9.703 22.859 -0.7618 -0.2655 -0.2245 +47234TIP3 H153309 10.594 9.700 22.841 -1.1386 -4.3401 -2.7679 +47234TIP3 H253310 10.483 9.794 22.884 3.6007 0.9342 -0.8432 +47235TIP3 OH253311 0.999 10.511 21.867 -0.6862 -0.2358 -0.0877 +47235TIP3 H153312 1.039 10.589 21.830 -3.2856 2.3325 2.0178 +47235TIP3 H253313 0.915 10.503 21.822 -0.3704 -1.9879 -0.4232 +47236TIP3 OH253314 9.646 7.049 2.183 -0.5862 -0.0509 -0.3939 +47236TIP3 H153315 9.604 7.070 2.267 0.4574 -0.9488 0.3963 +47236TIP3 H253316 9.583 7.075 2.117 -1.6568 0.2171 0.6972 +47237TIP3 OH253317 3.191 2.473 1.457 0.1569 -0.1451 0.9147 +47237TIP3 H153318 3.162 2.417 1.529 0.2391 -1.2799 0.0953 +47237TIP3 H253319 3.121 2.467 1.393 0.5512 0.0357 0.4634 +47238TIP3 OH253320 5.337 3.339 1.961 0.5535 0.0484 -0.1117 +47238TIP3 H153321 5.285 3.415 1.990 0.7399 -0.0051 0.3833 +47238TIP3 H253322 5.273 3.273 1.938 0.3834 0.4597 -0.8278 +47239TIP3 OH253323 5.572 7.316 21.463 0.5774 -0.0986 -0.2628 +47239TIP3 H153324 5.587 7.403 21.424 -1.5038 0.6867 0.5524 +47239TIP3 H253325 5.488 7.324 21.508 -0.4750 -3.0140 -1.4885 +47240TIP3 OH253326 5.254 7.879 0.653 -0.4172 -0.2236 -0.6463 +47240TIP3 H153327 5.162 7.901 0.663 -0.9789 -1.3092 -2.8522 +47240TIP3 H253328 5.301 7.953 0.692 -2.2041 0.9743 -0.6697 +47241TIP3 OH253329 7.955 7.770 20.674 -0.0378 0.2339 -0.4124 +47241TIP3 H153330 8.011 7.754 20.750 -1.1813 -0.1954 0.3721 +47241TIP3 H253331 7.991 7.715 20.605 0.5773 0.0679 0.0276 +47242TIP3 OH253332 1.057 0.792 3.796 0.4085 0.1279 0.1846 +47242TIP3 H153333 1.098 0.769 3.879 0.1181 0.5550 0.4493 +47242TIP3 H253334 1.060 0.711 3.744 0.6680 -0.1152 0.5736 +47243TIP3 OH253335 0.137 1.374 22.120 -0.4264 -0.5556 0.3118 +47243TIP3 H153336 0.110 1.322 22.044 0.1215 0.8025 -0.8531 +47243TIP3 H253337 0.097 1.330 22.195 -2.1131 -1.1605 -0.8957 +47244TIP3 OH253338 11.137 10.297 20.404 0.1615 -0.2796 -0.4113 +47244TIP3 H153339 11.185 10.237 20.346 0.4732 0.2130 -0.6795 +47244TIP3 H253340 11.052 10.255 20.418 0.3123 -0.6985 -0.7362 +47245TIP3 OH253341 0.210 11.250 23.294 -0.3053 0.2066 0.0540 +47245TIP3 H153342 0.221 11.344 23.284 -0.5771 0.1051 -1.3693 +47245TIP3 H253343 0.282 11.223 23.352 -1.6296 1.5962 2.5179 +47246TIP3 OH253344 3.452 6.226 3.101 0.0374 0.1141 -0.0068 +47246TIP3 H153345 3.358 6.224 3.117 -0.1023 -0.5449 -0.8331 +47246TIP3 H253346 3.468 6.150 3.045 0.9275 0.7260 -0.5994 +47247TIP3 OH253347 6.631 1.830 22.901 -0.1614 -0.0775 0.2698 +47247TIP3 H153348 6.642 1.785 22.985 0.4932 -2.4900 -1.0341 +47247TIP3 H253349 6.702 1.895 22.900 0.1002 -0.3139 1.3645 +47248TIP3 OH253350 2.017 9.784 2.078 0.4298 0.0920 -0.1678 +47248TIP3 H153351 2.087 9.727 2.044 -0.7988 -0.5632 -1.7207 +47248TIP3 H253352 2.041 9.872 2.048 0.5624 -0.1468 -0.7965 +47249TIP3 OH253353 7.856 1.189 22.852 -0.2000 0.1942 0.2226 +47249TIP3 H153354 7.864 1.100 22.817 1.1596 0.2959 0.2174 +47249TIP3 H253355 7.864 1.179 22.947 -0.1055 0.2997 0.2269 +47250TIP3 OH253356 6.826 4.894 0.939 -0.1279 -0.1146 -0.2458 +47250TIP3 H153357 6.802 4.833 0.870 0.7452 1.1078 -1.6861 +47250TIP3 H253358 6.744 4.936 0.964 -0.5526 -1.0433 -0.0289 +47251TIP3 OH253359 3.747 11.565 2.674 0.0444 0.7667 0.1554 +47251TIP3 H153360 3.781 11.594 2.589 0.7244 -1.3140 -0.3432 +47251TIP3 H253361 3.682 11.631 2.698 1.0315 2.2806 -1.1791 +47252TIP3 OH253362 1.349 3.147 2.068 -0.9725 -0.2401 0.1143 +47252TIP3 H153363 1.399 3.228 2.063 -1.7712 0.2175 -0.6011 +47252TIP3 H253364 1.407 3.086 2.115 -0.2977 0.6760 0.4902 +47253TIP3 OH253365 10.527 1.479 20.316 -0.6171 -0.1313 -0.2974 +47253TIP3 H153366 10.556 1.391 20.289 -1.7477 -0.2883 -1.0707 +47253TIP3 H253367 10.568 1.538 20.252 0.6761 -0.0177 0.6149 +47254TIP3 OH253368 4.842 1.174 2.232 0.2458 0.7514 0.2688 +47254TIP3 H153369 4.875 1.085 2.247 -0.5682 0.6048 1.2789 +47254TIP3 H253370 4.773 1.185 2.297 0.0941 2.0011 -0.0878 +47255TIP3 OH253371 0.580 9.304 1.274 0.0586 0.3833 -0.0239 +47255TIP3 H153372 0.537 9.358 1.207 -1.2404 -0.0372 0.4429 +47255TIP3 H253373 0.632 9.241 1.223 0.0397 0.8281 -0.6102 +47256TIP3 OH253374 4.357 5.830 22.176 -0.7782 -0.1088 0.2014 +47256TIP3 H153375 4.342 5.924 22.163 -1.5618 -0.5915 -3.2234 +47256TIP3 H253376 4.449 5.817 22.156 -0.4307 0.0028 1.6077 +47257TIP3 OH253377 10.699 1.426 2.941 -0.1564 0.0860 -0.9916 +47257TIP3 H153378 10.730 1.517 2.940 -0.8683 0.3376 -1.6040 +47257TIP3 H253379 10.605 1.433 2.926 -0.0255 -0.8164 -2.4694 +47258TIP3 OH253380 7.228 3.713 2.447 -0.0871 -0.5828 0.3990 +47258TIP3 H153381 7.316 3.741 2.469 -0.8523 0.8484 1.8898 +47258TIP3 H253382 7.171 3.782 2.483 -1.8034 -1.3910 -0.6212 +47259TIP3 OH253383 3.945 5.093 2.653 -0.8977 -0.1504 -0.3026 +47259TIP3 H153384 3.872 5.046 2.613 -1.3886 0.5204 -0.2305 +47259TIP3 H253385 3.921 5.186 2.643 0.0854 0.0922 -0.5410 +47260TIP3 OH253386 10.540 3.627 1.395 0.6789 -0.6590 -0.0009 +47260TIP3 H153387 10.586 3.701 1.355 0.6046 0.1449 1.3413 +47260TIP3 H253388 10.467 3.668 1.442 -0.8790 -1.8232 -1.2954 +47261TIP3 OH253389 2.521 0.660 20.358 0.3997 0.0155 0.2769 +47261TIP3 H153390 2.583 0.704 20.300 -1.7101 2.1354 -0.5192 +47261TIP3 H253391 2.535 0.702 20.443 0.0544 0.5404 0.0817 +47262TIP3 OH253392 6.965 0.218 20.803 -0.0365 -0.1127 0.0754 +47262TIP3 H153393 7.034 0.151 20.806 1.1459 1.0825 2.7512 +47262TIP3 H253394 6.989 0.275 20.731 0.7379 -0.7747 -0.1997 +47263TIP3 OH253395 9.889 3.160 2.932 0.2335 -0.9054 -0.5147 +47263TIP3 H153396 9.938 3.108 2.868 -1.5011 -2.2017 -0.8757 +47263TIP3 H253397 9.803 3.173 2.892 -0.0875 0.4167 0.5183 +47264TIP3 OH253398 9.044 10.440 1.051 0.3425 -0.8858 -0.2001 +47264TIP3 H153399 9.051 10.510 0.986 0.2392 1.1835 1.8412 +47264TIP3 H253400 8.950 10.430 1.066 0.3841 0.2188 1.0820 +47265TIP3 OH253401 8.742 10.874 0.290 0.5546 0.8157 0.3541 +47265TIP3 H153402 8.779 10.788 0.269 -0.3690 0.5715 -0.3419 +47265TIP3 H253403 8.698 10.861 0.374 -1.1235 0.0860 -0.5719 +47266TIP3 OH253404 3.222 4.188 4.253 -0.0534 -0.2761 -0.2277 +47266TIP3 H153405 3.232 4.123 4.322 -0.5424 -0.5151 -0.3799 +47266TIP3 H253406 3.182 4.140 4.180 0.4195 -0.0190 -0.6645 +47267TIP3 OH253407 11.109 3.850 0.765 -0.6452 0.5277 -0.2604 +47267TIP3 H153408 11.109 3.825 0.857 1.7520 0.1978 -0.2942 +47267TIP3 H253409 11.156 3.934 0.763 1.9369 -0.8205 -1.4130 +47268TIP3 OH253410 6.985 5.237 21.474 0.2161 -1.3173 0.4715 +47268TIP3 H153411 7.061 5.262 21.421 -0.3262 0.9269 0.6510 +47268TIP3 H253412 6.919 5.212 21.410 -0.3785 1.2182 -0.0248 +47269TIP3 OH253413 10.591 11.457 1.562 0.0217 -0.0094 0.4675 +47269TIP3 H153414 10.502 11.480 1.586 0.2301 0.6962 0.5808 +47269TIP3 H253415 10.582 11.399 1.486 -0.5326 0.0435 0.4956 +47270TIP3 OH253416 4.514 5.941 22.857 -0.2779 -0.5156 -0.2353 +47270TIP3 H153417 4.505 6.029 22.892 -1.2443 -1.0134 0.8245 +47270TIP3 H253418 4.597 5.910 22.893 -1.1103 -0.9067 1.4207 +47271TIP3 OH253419 9.291 5.170 3.376 0.1583 -0.7347 0.0123 +47271TIP3 H153420 9.376 5.131 3.359 0.3253 -0.6590 0.6302 +47271TIP3 H253421 9.265 5.134 3.461 -1.1566 -1.9944 -0.8649 +47272TIP3 OH253422 4.367 5.630 19.602 -0.7750 -0.9025 -0.5615 +47272TIP3 H153423 4.276 5.653 19.584 -0.6953 -0.5234 -0.4871 +47272TIP3 H253424 4.397 5.586 19.522 -0.7140 -0.0985 -0.9920 +47273TIP3 OH253425 8.557 4.710 23.182 -0.6906 -0.2259 0.0996 +47273TIP3 H153426 8.553 4.780 23.247 0.7857 1.0758 -1.1327 +47273TIP3 H253427 8.604 4.639 23.225 0.6134 0.7619 0.3578 +47274TIP3 OH253428 7.048 5.974 21.716 0.1712 -0.2630 -0.4522 +47274TIP3 H153429 6.978 5.996 21.655 0.3284 -0.1090 -0.5768 +47274TIP3 H253430 7.007 5.913 21.778 0.7101 -2.6832 -2.3191 +47275TIP3 OH253431 5.565 3.412 20.656 -0.2192 -0.5655 -0.5963 +47275TIP3 H153432 5.509 3.472 20.703 -0.3886 -1.3722 0.2614 +47275TIP3 H253433 5.589 3.459 20.576 -1.3089 0.1590 -0.5144 +47276TIP3 OH253434 1.933 11.718 1.952 -0.1592 0.4641 0.5915 +47276TIP3 H153435 1.989 11.697 2.026 -1.5858 -1.9380 1.0931 +47276TIP3 H253436 1.978 11.681 1.876 0.9079 2.2275 0.3075 +47277TIP3 OH253437 5.042 3.841 21.238 -0.4746 -0.4991 0.2562 +47277TIP3 H153438 5.137 3.854 21.239 -0.3578 -1.1990 1.6772 +47277TIP3 H253439 5.021 3.816 21.328 -1.9668 -0.6596 -0.1139 +47278TIP3 OH253440 4.589 4.048 23.105 -0.0910 0.5590 -0.5500 +47278TIP3 H153441 4.545 3.974 23.147 -0.6600 1.5813 0.6838 +47278TIP3 H253442 4.682 4.033 23.121 -0.1826 -0.0259 -0.5447 +47279TIP3 OH253443 9.778 5.954 20.472 0.4902 0.3264 0.5089 +47279TIP3 H153444 9.733 6.006 20.539 -0.1018 1.8948 -1.0148 +47279TIP3 H253445 9.809 6.019 20.409 0.0150 -1.1580 -1.3290 +47280TIP3 OH253446 6.411 3.341 20.543 -0.0732 -0.6871 -0.4226 +47280TIP3 H153447 6.346 3.271 20.538 -1.1115 -0.0773 2.2616 +47280TIP3 H253448 6.444 3.336 20.633 -0.9202 2.7786 0.2426 +47281TIP3 OH253449 1.652 10.500 0.050 -0.1142 0.2255 0.1455 +47281TIP3 H153450 1.722 10.485 -0.014 0.5287 -2.4795 1.3426 +47281TIP3 H253451 1.583 10.438 0.024 -1.3619 1.6209 0.0184 +47282TIP3 OH253452 3.031 7.485 0.021 0.0363 0.3726 -0.0288 +47282TIP3 H153453 3.066 7.573 0.035 -0.6265 0.7855 -0.8264 +47282TIP3 H253454 2.956 7.499 -0.038 -0.3588 -0.6738 0.2102 +47283TIP3 OH253455 9.606 7.708 2.995 0.2039 0.2498 0.5854 +47283TIP3 H153456 9.563 7.794 2.999 -0.4379 0.0855 -1.4809 +47283TIP3 H253457 9.699 7.727 3.011 0.2058 1.4844 -0.6988 +47284TIP3 OH253458 5.839 0.495 22.245 0.2863 0.1491 0.1853 +47284TIP3 H153459 5.931 0.523 22.249 0.5716 -0.9004 2.2705 +47284TIP3 H253460 5.842 0.409 22.201 0.0862 0.7345 -1.0326 +47285TIP3 OH253461 0.985 2.228 2.932 -0.0605 -0.1027 0.1853 +47285TIP3 H153462 1.056 2.275 2.888 0.5134 -1.8106 -0.7988 +47285TIP3 H253463 1.026 2.191 3.011 0.1768 -1.0492 -0.3590 +47286TIP3 OH253464 2.614 5.187 2.056 -0.6181 -0.1996 0.3995 +47286TIP3 H153465 2.576 5.267 2.092 -2.4782 -0.6526 -0.4289 +47286TIP3 H253466 2.604 5.122 2.125 0.2546 0.0904 0.8125 +47287TIP3 OH253467 10.845 4.514 2.237 0.1072 0.0591 -0.2137 +47287TIP3 H153468 10.789 4.550 2.306 0.2638 -0.0914 -0.0054 +47287TIP3 H253469 10.806 4.545 2.155 -1.0256 -1.0691 -0.1377 +47288TIP3 OH253470 10.220 1.155 1.711 0.1533 0.5741 0.1888 +47288TIP3 H153471 10.144 1.196 1.751 1.2051 1.5220 1.2961 +47288TIP3 H253472 10.186 1.074 1.672 -1.1232 0.0857 2.1527 +47289TIP3 OH253473 6.189 11.369 0.080 0.6776 -0.2720 -0.1543 +47289TIP3 H153474 6.274 11.405 0.057 1.3446 -1.4188 0.4561 +47289TIP3 H253475 6.175 11.298 0.017 0.0482 0.0542 -0.3978 +47290TIP3 OH253476 9.082 8.494 21.353 0.1413 0.9362 0.1588 +47290TIP3 H153477 9.002 8.488 21.405 0.0062 2.5143 0.1993 +47290TIP3 H253478 9.098 8.405 21.321 -0.6791 0.2631 1.5487 +47291TIP3 OH253479 7.105 7.835 0.230 -0.1507 -0.1349 0.2179 +47291TIP3 H153480 7.033 7.817 0.169 -0.0432 2.5109 -0.8226 +47291TIP3 H253481 7.061 7.863 0.311 -0.2977 0.3496 -0.0274 +47292TIP3 OH253482 0.739 6.968 1.032 -0.1489 -0.5141 0.1455 +47292TIP3 H153483 0.659 7.009 0.999 -0.4206 -0.4909 0.8238 +47292TIP3 H253484 0.805 7.037 1.029 -0.2403 -0.4354 -0.0854 +47293TIP3 OH253485 10.280 9.240 4.414 0.0921 -0.3770 0.7267 +47293TIP3 H153486 10.215 9.279 4.473 0.2153 -2.3194 2.2516 +47293TIP3 H253487 10.266 9.146 4.422 2.0225 -0.7872 -0.1681 +47294TIP3 OH253488 10.451 4.076 20.543 0.3150 0.2267 0.9384 +47294TIP3 H153489 10.466 3.988 20.576 -0.4421 0.7502 2.7863 +47294TIP3 H253490 10.442 4.130 20.622 -0.5920 1.7208 -0.1458 +47295TIP3 OH253491 5.708 9.947 22.487 0.2453 -0.4332 -0.2259 +47295TIP3 H153492 5.665 9.943 22.573 -2.1685 -2.9551 -1.3697 +47295TIP3 H253493 5.794 9.909 22.501 0.6977 1.0337 1.3905 +47296TIP3 OH253494 0.312 4.604 21.240 0.1379 0.4861 -0.1842 +47296TIP3 H153495 0.244 4.640 21.183 -0.8011 0.5703 0.9476 +47296TIP3 H253496 0.309 4.510 21.225 -0.0333 0.5178 -0.3472 +47297TIP3 OH253497 0.617 9.331 19.762 0.2231 -0.1891 -0.5171 +47297TIP3 H153498 0.679 9.279 19.711 0.6387 1.5317 -1.8307 +47297TIP3 H253499 0.665 9.410 19.786 -0.2276 -0.5718 1.9179 +47298TIP3 OH253500 0.293 11.151 2.892 -0.5193 0.4835 -0.1627 +47298TIP3 H153501 0.291 11.179 2.984 -0.6586 0.0250 -0.0215 +47298TIP3 H253502 0.214 11.189 2.854 -0.2033 1.0921 -0.2202 +47299TIP3 OH253503 3.942 10.399 21.962 -0.3028 -0.0271 -0.4761 +47299TIP3 H153504 3.854 10.377 21.930 -0.5857 1.8134 -1.0780 +47299TIP3 H253505 3.950 10.494 21.949 1.8623 -0.1750 -0.6382 +47300TIP3 OH253506 9.396 7.017 2.694 0.6458 -0.1180 -0.6001 +47300TIP3 H153507 9.485 6.988 2.711 0.2300 -2.0350 -1.3355 +47300TIP3 H253508 9.354 6.941 2.653 -1.4281 0.5921 0.0628 +47301TIP3 OH253509 2.551 5.894 21.166 -0.6936 -0.2222 -0.3416 +47301TIP3 H153510 2.470 5.878 21.214 -0.3978 -1.4087 -0.1834 +47301TIP3 H253511 2.576 5.807 21.134 -0.8721 0.5214 -2.6442 +47302TIP3 OH253512 1.081 3.714 1.210 0.0133 -0.1230 0.3211 +47302TIP3 H153513 1.080 3.719 1.306 -2.4601 0.4206 0.3352 +47302TIP3 H253514 1.054 3.624 1.191 1.6274 -0.5853 0.0988 +47303TIP3 OH253515 8.998 1.461 0.038 -0.0986 0.2108 -0.7113 +47303TIP3 H153516 9.026 1.402 0.108 -0.2463 0.0804 -0.7608 +47303TIP3 H253517 8.957 1.535 0.083 -2.2618 -0.9159 -0.6937 +47304TIP3 OH253518 2.194 3.528 20.604 -0.0221 -0.8223 0.0211 +47304TIP3 H153519 2.120 3.524 20.544 -1.1508 -1.0201 1.3595 +47304TIP3 H253520 2.191 3.616 20.641 -0.1227 -1.1032 0.7079 +47305TIP3 OH253521 1.516 7.747 0.522 0.2602 -0.0246 -0.1445 +47305TIP3 H153522 1.551 7.662 0.549 0.1649 -0.4514 -1.3140 +47305TIP3 H253523 1.528 7.803 0.599 0.0437 -1.1653 0.7597 +47306TIP3 OH253524 3.173 0.302 1.674 0.2722 -0.3559 0.2542 +47306TIP3 H153525 3.109 0.253 1.622 -1.6614 0.0595 2.1003 +47306TIP3 H253526 3.248 0.312 1.616 -2.1760 1.1590 -2.9715 +47307TIP3 OH253527 10.852 1.807 23.035 0.3827 0.2821 -0.7417 +47307TIP3 H153528 10.863 1.882 23.093 -0.1626 1.6020 -2.2587 +47307TIP3 H253529 10.829 1.734 23.093 -2.3634 2.0164 0.5804 +47308TIP3 OH253530 6.071 7.682 0.952 -0.1867 0.0390 0.3756 +47308TIP3 H153531 6.165 7.690 0.936 -0.0898 -0.3283 0.7657 +47308TIP3 H253532 6.063 7.660 1.045 -0.6761 0.4058 0.4308 +47309TIP3 OH253533 5.930 2.835 22.501 0.7867 0.3055 -0.0079 +47309TIP3 H153534 6.023 2.818 22.510 0.3791 -1.5851 1.1692 +47309TIP3 H253535 5.910 2.815 22.409 1.2118 -1.1924 0.2031 +47310TIP3 OH253536 5.599 7.709 23.246 -0.1313 -0.2399 -0.4853 +47310TIP3 H153537 5.506 7.702 23.229 -0.1976 -0.1454 -0.1683 +47310TIP3 H253538 5.628 7.618 23.259 -0.5689 -0.1544 1.4117 +47311TIP3 OH253539 2.318 2.875 1.862 -0.3269 0.1058 0.3992 +47311TIP3 H153540 2.249 2.901 1.922 -0.2623 2.0408 -0.3056 +47311TIP3 H253541 2.396 2.867 1.917 -0.1116 2.5172 0.5621 +47312TIP3 OH253542 7.514 2.874 2.975 -0.0231 0.0220 -0.1572 +47312TIP3 H153543 7.444 2.819 3.010 0.7440 -1.0886 -0.3192 +47312TIP3 H253544 7.469 2.952 2.942 -1.1457 -0.5528 -0.0295 +47313TIP3 OH253545 9.806 11.639 3.756 -0.3429 0.1987 0.1571 +47313TIP3 H153546 9.841 11.679 3.835 0.3546 2.9092 -1.3962 +47313TIP3 H253547 9.780 11.551 3.783 -0.0476 0.9696 3.3351 +47314TIP3 OH253548 5.919 1.465 2.839 -0.0258 -0.1265 0.3252 +47314TIP3 H153549 5.964 1.550 2.836 -0.4038 0.0411 -0.9628 +47314TIP3 H253550 5.873 1.459 2.756 -0.7482 -1.2052 0.7850 +47315TIP3 OH253551 4.395 11.440 22.568 -0.0765 0.1104 0.3537 +47315TIP3 H153552 4.412 11.419 22.659 2.0501 -1.6518 -0.3511 +47315TIP3 H253553 4.320 11.499 22.570 -0.7340 -0.6849 3.1457 +47316TIP3 OH253554 10.530 1.462 0.361 0.3739 -0.1317 -0.0788 +47316TIP3 H153555 10.473 1.535 0.387 0.1418 -0.3465 0.0138 +47316TIP3 H253556 10.619 1.496 0.372 0.2697 0.0121 0.3379 +47317TIP3 OH253557 10.968 7.114 22.733 0.2829 0.1621 -0.2528 +47317TIP3 H153558 11.021 7.129 22.811 0.4172 0.0415 -0.3205 +47317TIP3 H253559 10.950 7.202 22.699 -0.2820 0.2489 0.2441 +47318TIP3 OH253560 5.963 10.519 1.437 0.3994 -0.5269 0.0123 +47318TIP3 H153561 6.028 10.549 1.374 -0.2891 3.2022 0.8455 +47318TIP3 H253562 5.882 10.510 1.386 0.7384 -1.6812 -0.3527 +47319TIP3 OH253563 6.065 8.058 2.290 -0.1583 0.1249 0.2247 +47319TIP3 H153564 6.046 8.145 2.255 0.1200 0.1395 0.1124 +47319TIP3 H253565 5.986 8.034 2.339 -1.0605 -0.4097 -1.4073 +47320TIP3 OH253566 9.841 5.188 2.047 -0.1993 0.2048 -0.5444 +47320TIP3 H153567 9.765 5.219 2.096 0.9949 1.4028 0.6370 +47320TIP3 H253568 9.811 5.187 1.956 -2.0857 -0.8562 0.0221 +47321TIP3 OH253569 2.007 8.454 0.497 -0.3233 -0.0490 -0.1186 +47321TIP3 H153570 1.940 8.463 0.429 1.3089 -2.9890 -2.3665 +47321TIP3 H253571 1.996 8.365 0.530 1.9438 -0.3474 -0.0024 +47322TIP3 OH253572 9.136 0.827 2.370 -0.2567 -0.5048 0.0877 +47322TIP3 H153573 9.103 0.916 2.356 0.2329 -0.2426 0.5694 +47322TIP3 H253574 9.057 0.774 2.380 -0.6301 -0.4675 -2.0554 +47323TIP3 OH253575 0.724 4.549 0.363 0.0543 -0.0994 -0.5856 +47323TIP3 H153576 0.722 4.584 0.274 0.6201 0.9644 -0.1971 +47323TIP3 H253577 0.809 4.506 0.370 0.9032 1.5740 0.0504 +47324TIP3 OH253578 0.877 0.363 21.495 0.0646 -0.0771 -0.3679 +47324TIP3 H153579 0.907 0.272 21.490 0.3891 -0.1369 1.8266 +47324TIP3 H253580 0.940 0.411 21.442 0.7472 -0.9493 -0.3800 +47325TIP3 OH253581 6.516 0.436 22.753 0.2127 0.5454 0.5147 +47325TIP3 H153582 6.446 0.400 22.808 -0.1962 1.5104 0.6635 +47325TIP3 H253583 6.487 0.421 22.663 1.3245 -1.8836 0.5018 +47326TIP3 OH253584 9.991 2.706 1.689 0.2204 -0.3106 0.4312 +47326TIP3 H153585 9.937 2.782 1.669 -1.0699 -1.0050 1.1091 +47326TIP3 H253586 10.014 2.717 1.782 1.0271 -0.1549 0.2157 +47327TIP3 OH253587 7.210 0.945 21.110 0.5744 0.4450 -0.1308 +47327TIP3 H153588 7.302 0.923 21.124 0.9858 2.1034 -0.0468 +47327TIP3 H253589 7.188 0.906 21.025 1.4291 0.2944 -0.2907 +47328TIP3 OH253590 9.272 0.845 20.435 -0.1737 0.0914 0.2708 +47328TIP3 H153591 9.268 0.930 20.481 -0.3703 0.7728 -0.9778 +47328TIP3 H253592 9.186 0.836 20.394 -0.3154 -0.9467 0.7616 +47329TIP3 OH253593 0.307 2.533 2.014 0.4389 -0.1598 -0.1858 +47329TIP3 H153594 0.358 2.508 1.937 1.6544 -1.3316 0.9536 +47329TIP3 H253595 0.371 2.574 2.073 0.3320 -2.4442 1.6427 +47330TIP3 OH253596 4.633 10.084 2.573 -0.3162 0.9237 0.3322 +47330TIP3 H153597 4.723 10.095 2.603 0.0262 1.7059 -0.8787 +47330TIP3 H253598 4.588 10.162 2.605 -0.6277 0.4413 1.1000 +47331TIP3 OH253599 11.670 9.009 23.395 0.5006 0.5217 -0.0730 +47331TIP3 H153600 11.638 8.938 23.451 0.7207 0.2270 -0.3189 +47331TIP3 H253601 11.753 8.977 23.361 0.2219 0.5743 -0.8150 +47332TIP3 OH253602 8.398 7.835 21.487 0.9113 -0.0667 0.1444 +47332TIP3 H153603 8.355 7.889 21.553 -1.5269 -1.1049 -0.4999 +47332TIP3 H253604 8.334 7.827 21.416 1.3012 -3.4008 0.0222 +47333TIP3 OH253605 7.675 2.388 1.792 -0.6122 0.6602 0.4226 +47333TIP3 H153606 7.598 2.372 1.846 0.4046 -0.7045 1.5292 +47333TIP3 H253607 7.641 2.393 1.702 -1.9596 -0.2144 0.8612 +47334TIP3 OH253608 5.085 8.508 20.600 -0.2009 -0.0091 -0.1595 +47334TIP3 H153609 5.101 8.543 20.687 -1.7297 -3.1626 1.5673 +47334TIP3 H253610 5.172 8.485 20.566 0.3424 0.4828 0.8763 +47335TIP3 OH253611 0.729 1.241 20.523 -0.5771 -0.5411 0.1714 +47335TIP3 H153612 0.715 1.298 20.599 1.4285 -0.2329 0.3528 +47335TIP3 H253613 0.684 1.160 20.546 1.5312 -1.1632 2.5672 +47336TIP3 OH253614 8.078 4.446 21.635 -0.6472 -0.0838 -0.0279 +47336TIP3 H153615 8.069 4.355 21.610 -0.1228 0.6607 -3.3368 +47336TIP3 H253616 8.171 4.465 21.624 -0.8801 1.0412 -0.1717 +47337TIP3 OH253617 2.635 5.775 21.490 -0.1882 -0.5402 -0.1830 +47337TIP3 H153618 2.716 5.825 21.503 0.0824 -0.5693 -1.5461 +47337TIP3 H253619 2.625 5.725 21.571 0.0813 0.9270 0.8118 +47338TIP3 OH253620 8.929 1.810 20.581 0.1492 0.5713 -0.1466 +47338TIP3 H153621 8.896 1.721 20.569 1.6926 -0.0548 0.0387 +47338TIP3 H253622 8.914 1.828 20.674 1.6888 -0.3173 0.3099 +47339TIP3 OH253623 4.534 8.931 0.902 0.2035 -0.1511 -0.1669 +47339TIP3 H153624 4.514 8.883 0.982 0.1926 -0.6733 -0.4799 +47339TIP3 H253625 4.628 8.946 0.906 -0.0151 1.1769 0.6801 +47340TIP3 OH253626 3.985 7.264 1.668 0.3469 -0.1842 0.1155 +47340TIP3 H153627 4.036 7.311 1.733 3.2002 -0.6567 -1.6102 +47340TIP3 H253628 4.033 7.182 1.653 -0.6529 -0.4734 -1.9276 +47341TIP3 OH253629 10.948 4.720 22.215 -0.3628 -0.0978 -0.3358 +47341TIP3 H153630 11.027 4.696 22.167 0.2862 2.4758 -0.7283 +47341TIP3 H253631 10.894 4.765 22.150 -0.6406 1.1021 0.6763 +47342TIP3 OH253632 6.880 6.771 23.051 -0.2040 -0.6089 -0.3392 +47342TIP3 H153633 6.823 6.700 23.020 -1.8386 0.3971 0.2009 +47342TIP3 H253634 6.940 6.729 23.112 0.7565 -1.9953 -2.1496 +47343TIP3 OH253635 5.957 3.788 20.916 0.1411 0.1356 -0.2393 +47343TIP3 H153636 5.984 3.842 20.991 0.5884 1.4949 -1.3425 +47343TIP3 H253637 6.039 3.761 20.875 -0.0330 2.4165 -2.3002 +47344TIP3 OH253638 3.380 4.057 0.636 0.2724 0.1343 0.8175 +47344TIP3 H153639 3.353 3.966 0.633 0.2414 0.1481 -1.6396 +47344TIP3 H253640 3.437 4.068 0.559 0.7665 2.0299 1.3932 +47345TIP3 OH253641 6.920 6.702 22.341 0.1329 -0.1312 -0.0770 +47345TIP3 H153642 6.853 6.742 22.284 0.8889 0.8235 -0.3217 +47345TIP3 H253643 6.993 6.683 22.282 -0.3774 -2.3624 -0.0617 +47346TIP3 OH253644 7.194 5.198 2.350 -0.0467 0.1793 0.6481 +47346TIP3 H153645 7.110 5.153 2.347 0.6823 -1.1964 -1.1534 +47346TIP3 H253646 7.172 5.291 2.337 -1.3397 0.0024 1.3708 +47347TIP3 OH253647 6.695 5.702 2.282 -0.1845 0.4505 0.0273 +47347TIP3 H153648 6.681 5.795 2.264 -2.7859 0.3465 0.9854 +47347TIP3 H253649 6.772 5.678 2.230 0.0174 2.9186 -0.9359 +47348TIP3 OH253650 5.848 4.154 19.757 0.1297 -0.1185 -0.1718 +47348TIP3 H153651 5.920 4.092 19.746 -0.3538 -0.8283 0.5565 +47348TIP3 H253652 5.806 4.157 19.671 0.0869 -0.8996 -0.1896 +47349TIP3 OH253653 2.790 7.544 19.345 0.3228 -0.1237 0.0189 +47349TIP3 H153654 2.847 7.570 19.273 -0.4713 3.7790 0.5341 +47349TIP3 H253655 2.848 7.497 19.405 2.3661 1.2063 -0.7770 +47350TIP3 OH253656 8.906 10.944 22.823 -0.2568 -0.1011 -0.2684 +47350TIP3 H153657 8.935 11.029 22.790 -2.3953 1.0930 0.7576 +47350TIP3 H253658 8.814 10.939 22.800 -0.0246 -2.5369 -0.9932 +47351TIP3 OH253659 4.507 0.949 3.609 0.6264 0.6705 -0.1978 +47351TIP3 H153660 4.420 0.961 3.647 0.4175 -0.4043 -0.3060 +47351TIP3 H253661 4.567 0.988 3.672 0.3039 -1.1416 1.3388 +47352TIP3 OH253662 2.271 7.615 22.175 -0.3264 -0.0467 0.4414 +47352TIP3 H153663 2.218 7.536 22.192 -0.2453 -0.0789 0.5459 +47352TIP3 H253664 2.299 7.644 22.262 1.2371 -1.0016 0.2988 +47353TIP3 OH253665 6.993 9.589 22.579 0.1131 0.1329 0.0699 +47353TIP3 H153666 7.059 9.545 22.633 -0.4930 -0.4251 0.3641 +47353TIP3 H253667 6.921 9.527 22.574 0.9920 -0.8071 -3.2467 +47354TIP3 OH253668 1.655 11.214 0.304 -0.1754 0.1793 -0.2652 +47354TIP3 H153669 1.651 11.301 0.267 -0.2289 -0.1772 -1.1100 +47354TIP3 H253670 1.729 11.172 0.260 1.1044 0.4253 1.5385 +47355TIP3 OH253671 5.843 1.710 0.588 0.4505 -0.5327 0.4537 +47355TIP3 H153672 5.758 1.754 0.576 1.2413 0.6417 -1.0837 +47355TIP3 H253673 5.828 1.651 0.662 -2.1663 -1.5125 -0.7153 +47356TIP3 OH253674 8.661 9.599 23.544 -0.3969 -0.1172 0.2277 +47356TIP3 H153675 8.623 9.687 23.543 0.1634 0.1323 -0.7709 +47356TIP3 H253676 8.597 9.546 23.591 -1.8334 0.3699 -1.0574 +47357TIP3 OH253677 1.841 6.346 3.675 0.0227 1.2579 -0.4787 +47357TIP3 H153678 1.754 6.316 3.701 0.3686 0.3291 -0.3761 +47357TIP3 H253679 1.882 6.269 3.636 1.2451 1.3580 0.5763 +47358TIP3 OH253680 9.983 3.171 4.453 0.3953 -0.4095 0.3640 +47358TIP3 H153681 9.976 3.202 4.543 -0.2824 0.2522 0.0980 +47358TIP3 H253682 9.968 3.077 4.459 -0.5582 -0.2384 0.8489 +47359TIP3 OH253683 8.919 6.383 22.685 -0.0328 0.2230 0.1820 +47359TIP3 H153684 8.893 6.474 22.671 1.1112 0.5441 -0.0006 +47359TIP3 H253685 8.987 6.388 22.753 -0.9525 -0.6495 1.1928 +47360TIP3 OH253686 10.752 0.173 21.753 -0.4876 0.0263 0.5360 +47360TIP3 H153687 10.755 0.078 21.759 0.8263 -0.2015 -2.0367 +47360TIP3 H253688 10.816 0.194 21.684 -0.4953 2.7982 1.2614 +47361TIP3 OH253689 10.039 5.447 0.837 -0.7289 -0.0498 -0.4965 +47361TIP3 H153690 9.972 5.489 0.891 -1.1919 -0.9107 -0.3987 +47361TIP3 H253691 10.039 5.498 0.756 -0.2792 1.0288 0.1520 +47362TIP3 OH253692 3.864 4.898 20.563 0.2018 0.4774 -0.6630 +47362TIP3 H153693 3.930 4.958 20.528 2.5474 -1.1452 0.6291 +47362TIP3 H253694 3.789 4.953 20.585 1.1703 2.4505 -2.0788 +47363TIP3 OH253695 0.300 11.163 0.466 -0.3944 -0.6937 0.3998 +47363TIP3 H153696 0.210 11.132 0.463 -1.2134 1.5044 0.0435 +47363TIP3 H253697 0.303 11.234 0.403 1.2025 0.2014 1.4064 +47364TIP3 OH253698 7.665 11.222 1.365 0.5345 -0.5697 -0.1680 +47364TIP3 H153699 7.691 11.143 1.317 -1.7045 -0.9213 -0.9310 +47364TIP3 H253700 7.571 11.212 1.378 0.5297 1.0560 1.5116 +47365TIP3 OH253701 8.475 0.575 3.689 -0.0028 -0.3342 0.5750 +47365TIP3 H153702 8.533 0.541 3.757 -0.6698 -0.4656 1.0861 +47365TIP3 H253703 8.387 0.552 3.718 -0.2899 -0.5290 -0.4170 +47366TIP3 OH253704 9.451 6.227 19.493 -0.1031 -0.6573 -0.0279 +47366TIP3 H153705 9.452 6.158 19.560 -1.8921 0.6226 1.4313 +47366TIP3 H253706 9.519 6.288 19.520 -3.0882 1.7414 2.9555 +47367TIP3 OH253707 3.536 11.577 21.239 0.1357 -0.1591 -0.0759 +47367TIP3 H153708 3.564 11.656 21.285 0.5348 0.4650 -1.3394 +47367TIP3 H253709 3.555 11.506 21.300 4.1176 0.2247 -0.6059 +47368TIP3 OH253710 9.824 1.945 20.471 -0.4625 -0.1060 -0.4752 +47368TIP3 H153711 9.831 2.003 20.396 -0.5543 -0.0354 -0.4280 +47368TIP3 H253712 9.912 1.909 20.481 -0.0149 1.1891 0.4373 +47369TIP3 OH253713 9.586 7.867 1.122 0.6049 0.3343 -0.0263 +47369TIP3 H153714 9.658 7.924 1.150 0.7791 0.2647 -0.3310 +47369TIP3 H253715 9.518 7.881 1.189 -0.0422 2.2399 -1.0085 +47370TIP3 OH253716 11.496 10.258 22.183 -0.0081 -0.1505 0.0549 +47370TIP3 H153717 11.470 10.293 22.098 1.3634 -0.1424 -0.3771 +47370TIP3 H253718 11.432 10.190 22.202 -0.4567 -0.0011 -0.8793 +47371TIP3 OH253719 1.179 10.282 21.793 -0.1119 -0.5920 -0.2591 +47371TIP3 H153720 1.228 10.363 21.779 -0.5690 -0.1446 0.6777 +47371TIP3 H253721 1.087 10.309 21.794 -0.3654 -1.3232 -1.2811 +47372TIP3 OH253722 10.827 11.433 22.858 -0.5246 -0.3170 0.0070 +47372TIP3 H153723 10.792 11.436 22.947 -2.6933 -0.7889 -0.7753 +47372TIP3 H253724 10.833 11.340 22.838 -1.3760 -0.2043 -0.8161 +47373TIP3 OH253725 7.825 0.288 22.702 0.0810 -0.6438 -0.8256 +47373TIP3 H153726 7.882 0.212 22.696 -0.4542 -1.0343 -1.0535 +47373TIP3 H253727 7.786 0.296 22.615 1.1037 0.6706 -1.1952 +47374TIP3 OH253728 1.309 1.074 3.501 -0.3977 0.4702 0.2157 +47374TIP3 H153729 1.312 1.168 3.485 -0.1411 0.4487 0.1278 +47374TIP3 H253730 1.385 1.058 3.557 -0.6179 0.3640 0.4826 +47375TIP3 OH253731 0.131 7.446 22.137 0.7974 -0.0542 0.3649 +47375TIP3 H153732 0.086 7.431 22.054 -0.8217 -0.2433 1.2401 +47375TIP3 H253733 0.215 7.485 22.112 -0.0053 0.6974 -1.3078 +47376TIP3 OH253734 10.870 0.245 1.769 -0.3847 -0.6073 -0.0771 +47376TIP3 H153735 10.780 0.228 1.743 -1.1322 -0.8076 2.4462 +47376TIP3 H253736 10.875 0.340 1.779 -0.4729 -0.6474 0.3398 +47377TIP3 OH253737 1.545 11.425 22.791 -0.0493 0.4804 0.4324 +47377TIP3 H153738 1.583 11.410 22.705 0.2499 0.1807 0.6161 +47377TIP3 H253739 1.451 11.435 22.775 0.1219 1.4119 -0.0450 +47378TIP3 OH253740 6.987 5.371 0.351 0.2432 0.6913 -0.2302 +47378TIP3 H153741 7.034 5.365 0.435 -0.7223 -0.7466 0.2477 +47378TIP3 H253742 7.014 5.292 0.303 -1.1398 0.1695 -0.2056 +47379TIP3 OH253743 6.932 3.973 20.360 -0.7039 -0.1715 -0.0720 +47379TIP3 H153744 6.842 3.940 20.364 -0.3560 -1.0989 0.6280 +47379TIP3 H253745 6.957 3.984 20.452 0.6559 -2.1540 -0.1394 +47380TIP3 OH253746 3.497 4.371 0.736 -0.6314 -0.3554 0.0603 +47380TIP3 H153747 3.424 4.309 0.725 -0.0939 -1.5512 2.4738 +47380TIP3 H253748 3.458 4.445 0.783 -0.4659 -0.6400 0.6507 +47381TIP3 OH253749 2.011 4.776 3.133 0.0535 0.1073 -0.3265 +47381TIP3 H153750 1.999 4.870 3.119 -1.0835 -0.3806 -3.2049 +47381TIP3 H253751 1.924 4.744 3.156 0.4649 -0.2590 0.7820 +47382TIP3 OH253752 3.531 9.264 0.174 0.2536 0.1286 0.2508 +47382TIP3 H153753 3.476 9.202 0.126 -0.0907 0.1629 0.5982 +47382TIP3 H253754 3.517 9.242 0.266 0.7965 0.1622 0.3452 +47383TIP3 OH253755 5.423 4.783 21.800 -0.0425 0.6038 -0.2281 +47383TIP3 H153756 5.417 4.786 21.704 -1.3326 0.4788 -0.1752 +47383TIP3 H253757 5.410 4.873 21.828 -0.9637 0.4551 -0.1350 +47384TIP3 OH253758 2.689 7.193 19.740 0.5813 -0.2836 -0.1265 +47384TIP3 H153759 2.656 7.205 19.829 -1.1773 1.4431 -0.9376 +47384TIP3 H253760 2.683 7.099 19.725 -1.1886 -0.3724 0.8449 +47385TIP3 OH253761 11.091 9.314 2.015 0.0666 -0.2620 0.2214 +47385TIP3 H153762 11.064 9.386 1.958 -0.2719 -1.8137 -1.6970 +47385TIP3 H253763 11.127 9.357 2.092 -1.0133 1.9400 -0.4051 +47386TIP3 OH253764 2.995 3.043 23.451 0.3396 -0.1648 -0.4130 +47386TIP3 H153765 3.063 2.978 23.437 1.0324 0.6296 -0.7894 +47386TIP3 H253766 2.992 3.054 23.546 -0.9094 -1.9002 -0.2028 +47387TIP3 OH253767 1.600 10.125 0.829 0.1779 0.1354 -0.1860 +47387TIP3 H153768 1.521 10.143 0.777 -0.3723 -1.5768 -0.0164 +47387TIP3 H253769 1.567 10.089 0.911 1.0870 1.7204 0.9079 +47388TIP3 OH253770 5.299 4.627 23.108 0.8366 -0.0991 0.4307 +47388TIP3 H153771 5.237 4.611 23.179 0.8863 0.3160 0.5709 +47388TIP3 H253772 5.334 4.715 23.126 -0.0740 0.5397 -0.7922 +47389TIP3 OH253773 8.234 9.928 22.409 0.0991 -0.2114 -0.0883 +47389TIP3 H153774 8.304 9.868 22.383 0.6841 0.2755 0.3133 +47389TIP3 H253775 8.154 9.890 22.374 0.6172 -0.5847 -0.8765 +47390TIP3 OH253776 1.882 0.536 21.270 -0.2317 0.0893 0.1725 +47390TIP3 H153777 1.801 0.552 21.222 -0.3258 -2.3399 -0.5994 +47390TIP3 H253778 1.950 0.539 21.203 0.2341 1.0794 0.6595 +47391TIP3 OH253779 1.535 0.739 2.245 -0.5649 0.1773 -0.3697 +47391TIP3 H153780 1.630 0.731 2.233 -0.7171 0.3889 -2.0570 +47391TIP3 H253781 1.508 0.654 2.280 0.4245 0.6559 1.6623 +47392TIP3 OH253782 9.048 10.698 20.389 0.0626 -0.2965 -0.1446 +47392TIP3 H153783 9.082 10.660 20.470 0.0308 -1.0867 -0.4903 +47392TIP3 H253784 9.088 10.784 20.384 -0.5455 0.0803 1.1133 +47393TIP3 OH253785 2.386 1.540 0.736 0.0974 0.2849 0.0350 +47393TIP3 H153786 2.424 1.540 0.824 0.9050 -2.5674 -0.1986 +47393TIP3 H253787 2.413 1.623 0.698 -0.4948 1.7413 2.5149 +47394TIP3 OH253788 2.483 5.354 0.107 -0.0392 0.3614 0.7319 +47394TIP3 H153789 2.533 5.334 0.028 -0.1298 2.3490 0.1250 +47394TIP3 H253790 2.509 5.287 0.170 -0.1794 -1.4441 -1.0499 +47395TIP3 OH253791 1.114 10.331 20.969 0.1459 -0.4075 -0.2828 +47395TIP3 H153792 1.089 10.267 20.902 1.1601 0.2073 -1.2761 +47395TIP3 H253793 1.098 10.416 20.928 -1.1400 0.0061 1.0033 +47396TIP3 OH253794 5.399 0.858 21.627 -0.2419 -0.8777 -0.0680 +47396TIP3 H153795 5.431 0.889 21.542 1.7488 0.1076 0.9875 +47396TIP3 H253796 5.461 0.791 21.653 -0.0567 -0.2315 1.2108 +47397TIP3 OH253797 1.242 6.044 2.024 -0.3913 0.6297 0.5471 +47397TIP3 H153798 1.337 6.040 2.013 -0.3998 -0.5233 0.7180 +47397TIP3 H253799 1.228 6.114 2.088 0.3566 0.7519 0.5852 +47398TIP3 OH253800 5.891 7.778 1.275 0.1796 0.0265 -0.4090 +47398TIP3 H153801 5.837 7.795 1.353 -0.0412 1.2584 -0.7950 +47398TIP3 H253802 5.870 7.851 1.217 1.2071 -0.2650 -1.1567 +47399TIP3 OH253803 1.323 4.489 22.690 -0.3962 -0.1333 0.1829 +47399TIP3 H153804 1.331 4.495 22.595 2.2909 0.2051 0.3597 +47399TIP3 H253805 1.330 4.396 22.709 -0.2297 -0.1357 0.1041 +47400TIP3 OH253806 2.344 3.436 19.961 0.2481 0.6975 0.1146 +47400TIP3 H153807 2.293 3.373 20.013 -1.3239 1.8636 0.0560 +47400TIP3 H253808 2.358 3.392 19.877 -0.4853 0.2595 0.2093 +47401TIP3 OH253809 3.347 2.855 2.732 0.3156 -0.0660 -0.0372 +47401TIP3 H153810 3.338 2.768 2.771 -1.2600 -0.1260 -0.4764 +47401TIP3 H253811 3.268 2.902 2.760 1.1505 1.2543 0.2207 +47402TIP3 OH253812 8.997 9.407 0.457 -0.2645 -0.2636 0.0150 +47402TIP3 H153813 8.990 9.459 0.537 -0.3880 -0.7003 0.2877 +47402TIP3 H253814 9.074 9.353 0.470 -0.2948 -0.3489 -0.1560 +47403TIP3 OH253815 6.134 5.788 2.604 -0.7708 0.3045 -0.4397 +47403TIP3 H153816 6.121 5.864 2.547 -0.7033 1.2002 0.7165 +47403TIP3 H253817 6.081 5.719 2.563 0.5712 0.3965 -2.5119 +47404TIP3 OH253818 4.145 3.882 3.544 0.3293 0.2357 0.1110 +47404TIP3 H153819 4.082 3.933 3.492 1.3778 1.0877 -0.3575 +47404TIP3 H253820 4.120 3.791 3.531 -0.6671 0.5484 -0.2436 +47405TIP3 OH253821 9.332 0.252 21.247 0.0969 -0.9154 -0.5354 +47405TIP3 H153822 9.319 0.270 21.340 -0.8551 -0.6719 -0.7005 +47405TIP3 H253823 9.305 0.160 21.237 0.9720 -1.1971 -0.4402 +47406TIP3 OH253824 1.883 1.744 1.616 -0.1379 0.0255 0.3522 +47406TIP3 H153825 1.975 1.751 1.639 -0.0022 -1.0058 0.1540 +47406TIP3 H253826 1.880 1.754 1.521 -0.3363 0.8784 0.4328 +47407TIP3 OH253827 7.843 2.344 21.156 0.1724 -0.3489 0.1605 +47407TIP3 H153828 7.823 2.294 21.077 3.3243 0.4868 -1.3378 +47407TIP3 H253829 7.821 2.435 21.132 -0.5554 -0.2983 0.9596 +47408TIP3 OH253830 4.074 10.124 20.973 -0.3393 -0.0457 -0.4442 +47408TIP3 H153831 4.075 10.219 20.980 3.4383 0.0567 -0.5609 +47408TIP3 H253832 4.025 10.095 21.051 -1.7447 1.9215 -0.5286 +47409TIP3 OH253833 2.913 0.212 20.865 0.5777 0.1198 -0.2930 +47409TIP3 H153834 2.944 0.258 20.942 0.5883 0.8378 -0.7174 +47409TIP3 H253835 2.877 0.281 20.808 1.3687 -0.2737 -1.3080 +47410TIP3 OH253836 10.761 1.632 0.412 -0.7739 0.3062 -0.6277 +47410TIP3 H153837 10.838 1.582 0.438 -0.0743 0.8265 -1.6152 +47410TIP3 H253838 10.773 1.717 0.455 0.4627 1.2222 -2.6063 +47411TIP3 OH253839 11.520 1.215 0.966 -0.1892 -0.4243 -0.2918 +47411TIP3 H153840 11.444 1.263 0.998 -0.3529 0.0976 -1.4353 +47411TIP3 H253841 11.486 1.129 0.942 -1.1325 0.7708 -3.7473 +47412TIP3 OH253842 10.516 3.692 2.069 0.3423 0.4896 0.2904 +47412TIP3 H153843 10.554 3.750 2.135 -0.9549 0.0196 1.5203 +47412TIP3 H253844 10.533 3.604 2.102 -2.2961 0.2531 1.2766 +47413TIP3 OH253845 4.291 6.828 2.207 -0.0660 -0.2982 -0.6842 +47413TIP3 H153846 4.248 6.874 2.278 0.6390 -0.3662 -0.2000 +47413TIP3 H253847 4.328 6.749 2.248 -1.3636 -1.3923 -1.5105 +47414TIP3 OH253848 9.092 9.923 22.741 0.2013 -0.2516 -0.5731 +47414TIP3 H153849 9.149 9.997 22.721 -0.2048 0.0692 -0.5433 +47414TIP3 H253850 9.059 9.894 22.655 0.8450 -0.7960 -0.6479 +47415TIP3 OH253851 3.740 3.893 18.737 -0.4632 0.1156 0.0312 +47415TIP3 H153852 3.773 3.970 18.691 -1.9376 0.8234 0.1025 +47415TIP3 H253853 3.681 3.851 18.675 -0.7447 -0.1644 0.4785 +47416TIP3 OH253854 6.028 2.180 22.455 0.2378 0.0369 -0.4208 +47416TIP3 H153855 6.055 2.165 22.545 -2.3727 -1.7078 0.2035 +47416TIP3 H253856 5.967 2.254 22.460 -0.5137 -0.5478 -0.5623 +47417TIP3 OH253857 1.916 5.616 3.035 -0.3397 -0.0076 -0.3432 +47417TIP3 H153858 1.836 5.646 2.993 -0.4018 0.7952 0.2997 +47417TIP3 H253859 1.982 5.682 3.011 -0.6919 1.2619 1.8522 +47418TIP3 OH253860 5.697 5.716 21.670 -0.1644 -0.7315 -0.2615 +47418TIP3 H153861 5.778 5.669 21.651 0.0186 -0.3962 -0.3195 +47418TIP3 H253862 5.670 5.683 21.756 0.5966 -0.0898 0.2415 +47419TIP3 OH253863 2.314 2.060 22.870 0.1986 -0.3960 0.1125 +47419TIP3 H153864 2.369 1.983 22.883 -0.0215 -0.7326 -0.8944 +47419TIP3 H253865 2.233 2.026 22.832 0.0681 0.3233 -0.2719 +47420TIP3 OH253866 11.305 8.819 21.920 -0.4944 0.2268 -0.8998 +47420TIP3 H153867 11.337 8.851 22.004 -0.3589 -0.9437 -0.4837 +47420TIP3 H253868 11.247 8.889 21.888 1.2321 1.6902 -0.9454 +47421TIP3 OH253869 3.386 11.478 22.668 -0.2695 -0.1172 -0.1019 +47421TIP3 H153870 3.366 11.473 22.762 0.6355 -1.0990 0.0574 +47421TIP3 H253871 3.432 11.396 22.649 -0.4099 0.0945 -1.4007 +47422TIP3 OH253872 11.498 0.917 22.970 0.4051 -0.3382 0.8917 +47422TIP3 H153873 11.563 0.923 23.040 0.6032 -0.4797 0.7175 +47422TIP3 H253874 11.466 1.007 22.959 0.3658 -0.3170 1.1698 +47423TIP3 OH253875 10.466 9.939 22.618 -0.2900 -0.3893 0.8729 +47423TIP3 H153876 10.468 9.846 22.594 -0.6627 -0.2692 0.3572 +47423TIP3 H253877 10.393 9.975 22.567 1.6679 0.8073 -1.2444 +47424TIP3 OH253878 1.430 4.507 22.200 -0.4810 0.5059 0.7609 +47424TIP3 H153879 1.461 4.501 22.290 -0.2692 -0.3832 0.6371 +47424TIP3 H253880 1.335 4.515 22.208 -0.5165 -0.2015 1.0438 +47425TIP3 OH253881 9.366 2.399 1.541 -0.3700 -0.0206 0.7907 +47425TIP3 H153882 9.459 2.418 1.526 -0.3278 -0.6319 0.2067 +47425TIP3 H253883 9.364 2.306 1.562 -0.9115 -0.1549 0.1702 +47426TIP3 OH253884 11.169 9.030 2.134 0.1537 -0.9846 0.0763 +47426TIP3 H153885 11.131 9.058 2.218 0.3882 0.5339 -0.2950 +47426TIP3 H253886 11.258 9.004 2.156 0.1056 -0.9209 0.3604 +47427TIP3 OH253887 10.799 5.178 1.735 -0.1315 -0.2590 -0.0862 +47427TIP3 H153888 10.730 5.116 1.711 -2.6120 1.9982 0.7184 +47427TIP3 H253889 10.764 5.263 1.710 2.9632 0.9349 -0.7855 +47428TIP3 OH253890 9.759 11.393 21.815 -0.0515 0.4345 0.2088 +47428TIP3 H153891 9.682 11.447 21.796 -1.6473 -1.5939 0.5725 +47428TIP3 H253892 9.816 11.406 21.739 0.6417 4.1563 1.1703 +47429TIP3 OH253893 3.012 0.983 0.208 -0.1859 -0.3459 -0.0189 +47429TIP3 H153894 3.096 0.938 0.200 -0.5427 -0.8963 -0.7920 +47429TIP3 H253895 2.974 0.951 0.290 -0.7397 -2.0093 -0.8777 +47430TIP3 OH253896 7.240 7.478 2.294 -0.0841 0.3475 0.0456 +47430TIP3 H153897 7.223 7.461 2.387 -2.1475 0.0538 -0.3285 +47430TIP3 H253898 7.293 7.403 2.266 -3.2173 -2.0867 0.0319 +47431TIP3 OH253899 1.145 2.072 22.471 0.2440 0.6257 -0.8468 +47431TIP3 H153900 1.187 2.071 22.557 -3.5388 0.5236 1.2403 +47431TIP3 H253901 1.156 1.983 22.437 0.3421 0.1559 0.3650 +47432TIP3 OH253902 0.141 1.662 0.761 0.0034 0.1188 -0.1570 +47432TIP3 H153903 0.093 1.742 0.744 -1.4767 -0.6962 0.0294 +47432TIP3 H253904 0.150 1.658 0.856 2.4503 1.3605 -0.2616 +47433TIP3 OH253905 1.027 9.376 2.907 0.2255 -0.1375 -0.2340 +47433TIP3 H153906 1.078 9.400 2.830 -1.7262 0.6456 -1.3638 +47433TIP3 H253907 1.050 9.441 2.974 1.0588 -0.1112 -0.5397 +47434TIP3 OH253908 0.464 1.005 3.264 0.8295 0.2713 0.3430 +47434TIP3 H153909 0.507 0.952 3.196 -0.2759 -1.2604 0.7829 +47434TIP3 H253910 0.380 1.030 3.225 0.1505 -0.6853 1.1210 +47435TIP3 OH253911 9.982 8.078 0.394 0.5003 0.1475 0.3148 +47435TIP3 H153912 10.018 8.033 0.317 -1.0491 -1.6773 0.5850 +47435TIP3 H253913 9.891 8.096 0.371 -0.0588 -0.6292 1.7708 +47436TIP3 OH253914 10.225 7.206 21.445 -0.2976 0.4153 0.1422 +47436TIP3 H153915 10.296 7.265 21.422 -0.2685 0.2903 -0.0862 +47436TIP3 H253916 10.226 7.204 21.541 -0.7952 1.3839 0.1793 +47437TIP3 OH253917 0.912 1.024 21.864 -0.1216 0.2095 0.1420 +47437TIP3 H153918 0.902 1.076 21.944 1.7438 -0.0029 0.5565 +47437TIP3 H253919 0.837 1.049 21.810 -2.7759 -1.3130 2.7854 +47438TIP3 OH253920 0.147 3.862 2.796 0.8149 -0.6991 -0.1483 +47438TIP3 H153921 0.230 3.830 2.761 0.5514 0.8460 -2.3519 +47438TIP3 H253922 0.111 3.918 2.727 -1.0458 0.3991 1.5981 +47439TIP3 OH253923 7.063 3.797 2.173 -0.7506 -0.0352 0.1214 +47439TIP3 H153924 6.976 3.762 2.156 -1.3712 -0.4149 3.5101 +47439TIP3 H253925 7.057 3.838 2.259 2.2885 0.4326 0.2208 +47440TIP3 OH253926 1.285 9.815 20.304 -0.2605 -0.2590 0.3235 +47440TIP3 H153927 1.365 9.784 20.345 1.5789 0.5066 -2.3785 +47440TIP3 H253928 1.311 9.896 20.259 -2.5782 0.0894 -0.5559 +47441TIP3 OH253929 7.614 7.388 20.579 -0.2125 0.3430 -0.2210 +47441TIP3 H153930 7.631 7.389 20.673 0.8587 -0.3368 -0.3893 +47441TIP3 H253931 7.681 7.446 20.542 1.0226 -1.3669 -0.7781 +47442TIP3 OH253932 7.330 9.734 21.766 -0.1971 -0.7997 0.0112 +47442TIP3 H153933 7.407 9.752 21.819 -0.5274 -1.3547 0.6993 +47442TIP3 H253934 7.263 9.707 21.829 -0.7461 -1.0020 -0.6407 +47443TIP3 OH253935 6.276 0.502 3.076 0.3251 -0.1804 -0.0822 +47443TIP3 H153936 6.190 0.462 3.065 -0.6696 2.5166 -4.4436 +47443TIP3 H253937 6.259 0.583 3.124 0.9621 -0.8812 1.3870 +47444TIP3 OH253938 5.658 9.409 22.070 -0.3618 0.1518 0.1806 +47444TIP3 H153939 5.673 9.339 22.006 -1.1639 0.2758 -0.1607 +47444TIP3 H253940 5.618 9.480 22.019 1.1184 1.1634 0.3631 +47445TIP3 OH253941 9.553 11.223 0.824 0.2319 0.6812 -0.0008 +47445TIP3 H153942 9.474 11.192 0.868 0.1343 0.7408 -0.1336 +47445TIP3 H253943 9.548 11.319 0.829 -0.1508 0.7166 -0.7806 +47446TIP3 OH253944 8.804 6.592 20.224 -0.3047 0.2157 -0.1094 +47446TIP3 H153945 8.873 6.606 20.289 0.2135 1.8713 -0.9845 +47446TIP3 H253946 8.811 6.666 20.164 -1.3523 -0.8020 -1.5568 +47447TIP3 OH253947 6.572 11.664 21.141 0.3033 0.0576 -0.1859 +47447TIP3 H153948 6.613 11.578 21.132 -1.6075 -0.8256 -1.2287 +47447TIP3 H253949 6.514 11.654 21.218 0.0466 0.3872 -0.3355 +47448TIP3 OH253950 2.420 4.022 20.305 -0.3763 -0.6168 0.2070 +47448TIP3 H153951 2.505 4.040 20.264 0.1207 -1.1249 0.9727 +47448TIP3 H253952 2.406 3.929 20.292 -1.3704 -0.3265 -0.8937 +47449TIP3 OH253953 1.506 8.676 21.900 0.0558 0.6298 0.1985 +47449TIP3 H153954 1.503 8.731 21.823 0.8614 1.5934 0.8321 +47449TIP3 H253955 1.576 8.613 21.882 0.2131 0.8249 0.1236 +47450TIP3 OH253956 7.249 3.327 22.444 -0.4349 -0.1090 0.2718 +47450TIP3 H153957 7.281 3.260 22.384 -0.1441 0.8742 -0.7065 +47450TIP3 H253958 7.233 3.404 22.388 1.5147 1.4018 1.6741 +47451TIP3 OH253959 11.025 8.338 1.249 0.5841 0.5253 -0.2350 +47451TIP3 H153960 10.978 8.417 1.222 1.6586 1.3644 0.3111 +47451TIP3 H253961 11.099 8.370 1.300 0.6691 -0.8667 0.5563 +47452TIP3 OH253962 7.436 9.913 3.230 0.6545 -0.0045 -0.0227 +47452TIP3 H153963 7.499 9.980 3.203 1.3752 -0.6104 0.1281 +47452TIP3 H253964 7.442 9.846 3.162 -3.3725 2.0333 -2.7870 +47453TIP3 OH253965 9.915 4.552 0.743 0.7095 -0.1943 0.0531 +47453TIP3 H153966 9.942 4.549 0.651 2.1690 -1.4879 0.4818 +47453TIP3 H253967 9.997 4.549 0.792 -0.1067 -1.2708 1.4259 +47454TIP3 OH253968 9.156 1.439 0.538 0.1973 0.0859 -0.1440 +47454TIP3 H153969 9.160 1.494 0.617 -0.1093 -0.4612 0.2651 +47454TIP3 H253970 9.123 1.355 0.570 -1.1398 0.2314 -1.0589 +47455TIP3 OH253971 4.069 1.442 20.267 0.7780 -0.1694 0.2597 +47455TIP3 H153972 4.042 1.463 20.178 2.6820 -1.9974 -0.8395 +47455TIP3 H253973 4.004 1.379 20.298 0.1778 0.3789 0.1298 +47456TIP3 OH253974 0.449 0.982 1.233 -0.2436 -0.0768 0.3623 +47456TIP3 H153975 0.475 1.045 1.167 -2.9188 -0.3777 -1.1044 +47456TIP3 H253976 0.434 1.034 1.312 1.0908 0.5507 0.2236 +47457TIP3 OH253977 7.005 1.194 20.751 0.6200 -0.1201 -0.4243 +47457TIP3 H153978 7.025 1.262 20.687 2.3307 -0.5889 -0.4433 +47457TIP3 H253979 6.913 1.172 20.735 0.3149 1.4866 -1.0559 +47458TIP3 OH253980 4.722 0.073 21.147 0.2518 0.5839 0.6842 +47458TIP3 H153981 4.759 -0.014 21.161 -0.1123 0.3463 0.1774 +47458TIP3 H253982 4.767 0.128 21.211 0.6865 0.0813 0.8217 +47459TIP3 OH253983 0.058 9.185 20.415 0.2490 0.0945 -0.1487 +47459TIP3 H153984 0.058 9.275 20.449 1.5776 -0.4038 1.2577 +47459TIP3 H253985 0.150 9.163 20.405 -0.0710 -0.6152 -1.9401 +47460TIP3 OH253986 2.639 4.751 2.657 0.0363 -0.5467 0.2321 +47460TIP3 H153987 2.615 4.843 2.644 -0.4375 -0.6937 0.0769 +47460TIP3 H253988 2.585 4.702 2.595 -0.3882 -1.0146 0.9461 +47461TIP3 OH253989 3.865 10.257 22.742 -0.0068 0.3533 -0.4250 +47461TIP3 H153990 3.939 10.251 22.681 -0.6463 -0.4741 -1.1430 +47461TIP3 H253991 3.898 10.217 22.823 0.3583 0.0397 -0.7218 +47462TIP3 OH253992 0.803 3.222 0.351 -0.6435 -0.2163 0.1415 +47462TIP3 H153993 0.723 3.194 0.394 -0.3982 1.8946 2.1283 +47462TIP3 H253994 0.874 3.187 0.406 -0.2905 0.9702 0.4669 +47463TIP3 OH253995 11.619 8.459 1.790 0.2234 0.4929 0.0618 +47463TIP3 H153996 11.679 8.402 1.741 -0.2385 0.9674 -1.0792 +47463TIP3 H253997 11.676 8.524 1.830 0.5244 0.7225 -0.7107 +47464TIP3 OH253998 7.147 4.816 1.037 -0.3939 0.3658 -0.3029 +47464TIP3 H153999 7.112 4.815 0.949 0.4799 -1.3342 -0.6705 +47464TIP3 H254000 7.076 4.783 1.092 -0.3904 -0.1381 -0.6018 +47465TIP3 OH254001 4.143 9.472 20.939 0.5849 -0.2027 0.0455 +47465TIP3 H154002 4.064 9.514 20.907 -0.4358 -1.4453 0.8620 +47465TIP3 H254003 4.199 9.466 20.861 0.1135 1.1449 -0.4305 +47466TIP3 OH254004 6.806 0.700 23.098 -0.5183 -0.0410 0.1245 +47466TIP3 H154005 6.710 0.708 23.103 -0.3934 2.6107 -0.2022 +47466TIP3 H254006 6.820 0.610 23.068 -2.9197 -0.4327 -0.1047 +47467TIP3 OH254007 5.528 3.157 22.490 -0.6043 0.1437 -0.0776 +47467TIP3 H154008 5.456 3.126 22.545 -0.6106 -0.2797 -0.3159 +47467TIP3 H254009 5.484 3.201 22.417 -0.7434 -2.1056 -1.4407 +47468TIP3 OH254010 1.557 6.737 2.341 -0.5354 0.6355 0.2941 +47468TIP3 H154011 1.555 6.832 2.329 0.5247 0.6593 0.1766 +47468TIP3 H254012 1.650 6.715 2.339 -0.7084 -0.2757 1.3468 +47469TIP3 OH254013 6.559 9.199 20.896 0.4497 0.0124 0.4368 +47469TIP3 H154014 6.621 9.224 20.965 -0.5222 0.3729 1.2138 +47469TIP3 H254015 6.476 9.187 20.942 -0.2491 0.3589 -0.6966 +47470TIP3 OH254016 4.855 0.839 2.563 -0.0918 -0.4625 -0.1920 +47470TIP3 H154017 4.856 0.743 2.572 -2.5543 -0.5598 -0.0849 +47470TIP3 H254018 4.946 0.863 2.552 0.5421 -2.9003 -1.0064 +47471TIP3 OH254019 7.960 11.518 23.389 -0.5413 0.0648 -0.6210 +47471TIP3 H154020 8.044 11.563 23.398 -0.6233 -0.0289 0.7916 +47471TIP3 H254021 7.978 11.447 23.327 0.1319 0.7122 -1.1862 +47472TIP3 OH254022 6.342 2.682 0.534 0.1205 0.0356 -0.3009 +47472TIP3 H154023 6.422 2.642 0.566 -0.6627 -0.6839 0.8059 +47472TIP3 H254024 6.365 2.774 0.520 1.3575 -0.3372 -0.8519 +47473TIP3 OH254025 1.523 6.034 2.010 0.5035 0.5421 0.3867 +47473TIP3 H154026 1.595 6.020 1.948 1.0100 -1.7529 1.4009 +47473TIP3 H254027 1.560 6.094 2.075 1.1454 0.1995 0.3441 +47474TIP3 OH254028 1.285 4.158 19.978 -0.6439 0.0317 0.1824 +47474TIP3 H154029 1.191 4.148 19.991 -0.6819 -0.6129 -0.5272 +47474TIP3 H254030 1.307 4.095 19.910 0.6498 -1.2446 1.7209 +47475TIP3 OH254031 6.892 11.560 1.755 0.1101 -0.5412 -0.4607 +47475TIP3 H154032 6.875 11.641 1.708 0.0461 -0.8114 -0.9078 +47475TIP3 H254033 6.827 11.559 1.826 -1.4341 -1.3143 -1.8343 +47476TIP3 OH254034 9.504 3.072 22.269 -0.2997 0.4444 0.2375 +47476TIP3 H154035 9.531 3.043 22.356 -1.2929 -0.5077 0.2482 +47476TIP3 H254036 9.422 3.119 22.284 0.5849 2.1224 0.0463 +47477TIP3 OH254037 8.940 3.382 2.472 0.0918 -0.2502 -0.2538 +47477TIP3 H154038 8.962 3.413 2.560 -0.8490 -1.6454 0.5001 +47477TIP3 H254039 9.014 3.410 2.418 1.0125 0.0324 1.1040 +47478TIP3 OH254040 10.081 11.370 2.049 -0.3965 0.5035 0.0217 +47478TIP3 H154041 10.002 11.423 2.058 0.1703 1.5715 -1.0384 +47478TIP3 H254042 10.061 11.309 1.978 1.0650 3.5069 -3.2368 +47479TIP3 OH254043 3.994 10.037 1.865 0.0931 0.4552 -0.9295 +47479TIP3 H154044 4.069 9.977 1.863 0.2981 0.6291 0.3876 +47479TIP3 H254045 3.948 10.015 1.947 -0.9795 0.7325 -1.4398 +47480TIP3 OH254046 9.656 9.936 21.816 -0.0164 0.5258 0.2540 +47480TIP3 H154047 9.576 9.983 21.839 0.8323 1.5530 1.2442 +47480TIP3 H254048 9.724 10.004 21.815 1.0630 -0.5166 0.6620 +47481TIP3 OH254049 4.337 4.728 20.017 -0.1004 0.3557 0.4680 +47481TIP3 H154050 4.302 4.747 20.104 1.3392 -1.9832 1.6608 +47481TIP3 H254051 4.368 4.638 20.023 0.6027 0.3287 -2.3151 +47482TIP3 OH254052 6.169 11.662 23.296 -0.4729 0.3559 0.4389 +47482TIP3 H154053 6.171 11.756 23.313 0.1225 0.3995 0.1636 +47482TIP3 H254054 6.230 11.649 23.224 0.4938 -0.4119 1.3540 +47483TIP3 OH254055 4.706 4.730 22.066 -0.0821 -0.2878 0.0628 +47483TIP3 H154056 4.661 4.730 21.982 -0.2453 1.5304 0.1136 +47483TIP3 H254057 4.645 4.686 22.126 -0.1717 -1.1503 -0.6372 +47484TIP3 OH254058 9.118 8.473 2.636 0.5804 -0.5796 -0.4638 +47484TIP3 H154059 9.073 8.388 2.639 -0.6017 0.0383 0.3219 +47484TIP3 H254060 9.085 8.515 2.557 -0.7640 0.1211 0.4265 +47485TIP3 OH254061 11.268 0.199 22.177 -0.1035 0.2496 -0.8465 +47485TIP3 H154062 11.314 0.119 22.205 1.9541 1.3245 -0.9554 +47485TIP3 H254063 11.251 0.247 22.258 0.3706 0.5634 -0.9302 +47486TIP3 OH254064 11.692 4.841 1.218 0.0902 -0.7339 0.2031 +47486TIP3 H154065 11.668 4.905 1.286 -1.2607 -1.2004 0.1965 +47486TIP3 H254066 11.610 4.823 1.173 0.9370 -0.5891 -1.4505 +47487TIP3 OH254067 8.591 8.965 20.413 0.3752 0.1260 -0.2602 +47487TIP3 H154068 8.684 8.945 20.409 0.4653 0.2187 0.9356 +47487TIP3 H254069 8.548 8.886 20.380 0.8441 -0.4197 0.4184 +47488TIP3 OH254070 7.803 4.714 22.323 0.9346 -0.2420 -0.2890 +47488TIP3 H154071 7.891 4.677 22.338 1.4819 1.3205 0.5880 +47488TIP3 H254072 7.815 4.774 22.249 0.7977 0.5253 0.2987 +47489TIP3 OH254073 3.053 2.222 20.436 -0.2835 -0.5549 0.4677 +47489TIP3 H154074 3.024 2.136 20.406 -0.6034 -0.7228 1.2446 +47489TIP3 H254075 3.087 2.265 20.357 -0.8947 -1.0716 -0.0851 +47490TIP3 OH254076 5.469 2.670 1.863 -0.1930 0.0736 -0.2387 +47490TIP3 H154077 5.461 2.701 1.953 -1.6786 -0.3136 -0.2104 +47490TIP3 H254078 5.455 2.576 1.869 1.6526 -0.2540 -0.6490 +47491TIP3 OH254079 11.179 11.031 3.386 0.0839 -0.1186 0.2457 +47491TIP3 H154080 11.258 10.991 3.350 0.0819 0.2271 -0.1493 +47491TIP3 H254081 11.142 10.964 3.444 0.1099 -0.6667 -0.3620 +47492TIP3 OH254082 10.420 8.026 2.358 0.3942 0.7375 0.1796 +47492TIP3 H154083 10.490 8.043 2.296 0.2208 0.4009 -0.1095 +47492TIP3 H254084 10.458 7.965 2.421 0.5612 1.0618 0.3979 +47493TIP3 OH254085 2.380 3.041 21.283 0.0924 0.5130 0.4460 +47493TIP3 H154086 2.329 3.045 21.202 0.9488 -0.9936 -0.2018 +47493TIP3 H254087 2.314 3.046 21.353 -0.7976 0.2015 -0.3527 +47494TIP3 OH254088 4.348 4.385 19.755 1.0277 0.5976 0.1610 +47494TIP3 H154089 4.388 4.450 19.697 0.1088 1.3998 0.3941 +47494TIP3 H254090 4.342 4.429 19.840 0.7612 0.0548 0.4284 +47495TIP3 OH254091 10.034 1.822 3.995 0.2588 0.5086 0.1015 +47495TIP3 H154092 10.080 1.858 3.920 -1.4551 -1.4028 -2.0190 +47495TIP3 H254093 10.046 1.727 3.988 -1.2733 0.1793 1.3106 +47496TIP3 OH254094 6.512 9.166 3.609 -0.1130 -0.4465 0.5192 +47496TIP3 H154095 6.505 9.147 3.703 -1.7036 0.4620 0.6239 +47496TIP3 H254096 6.521 9.262 3.605 1.3320 -0.5862 -0.2224 +47497TIP3 OH254097 3.581 3.207 2.450 0.5037 0.6200 0.2706 +47497TIP3 H154098 3.562 3.142 2.516 1.7687 0.1258 0.1847 +47497TIP3 H254099 3.524 3.281 2.471 -0.2748 -0.1500 0.9199 +47498TIP3 OH254100 6.198 3.761 22.247 -0.3077 0.1519 0.1352 +47498TIP3 H154101 6.181 3.668 22.261 0.6549 0.0117 0.4073 +47498TIP3 H254102 6.162 3.779 22.160 -1.4666 -0.2111 0.5113 +47499TIP3 OH254103 8.088 11.682 2.304 -0.0114 -0.1598 0.0110 +47499TIP3 H154104 8.178 11.709 2.286 -0.6064 1.0903 -1.2776 +47499TIP3 H254105 8.056 11.647 2.221 -0.5653 -1.1208 0.6090 +47500TIP3 OH254106 10.329 8.594 21.007 -0.3616 0.1779 -0.0647 +47500TIP3 H154107 10.387 8.538 21.059 -0.6173 -0.5167 -0.5225 +47500TIP3 H254108 10.370 8.597 20.920 1.4906 3.4256 0.7668 +47501TIP3 OH254109 8.665 4.359 21.996 -0.5547 -0.4557 0.1646 +47501TIP3 H154110 8.753 4.354 22.032 -0.4729 -0.1972 0.0027 +47501TIP3 H254111 8.627 4.437 22.038 -0.8256 -0.7652 0.4989 +47502TIP3 OH254112 11.493 7.649 0.303 -0.2289 0.0380 0.2339 +47502TIP3 H154113 11.589 7.656 0.298 -0.2143 0.2389 0.7892 +47502TIP3 H254114 11.477 7.554 0.301 0.0929 -0.0788 1.9886 +47503TIP3 OH254115 5.697 1.394 21.897 0.6342 -0.0433 -0.3486 +47503TIP3 H154116 5.782 1.393 21.853 -0.1179 -1.4639 -1.8723 +47503TIP3 H254117 5.714 1.354 21.982 1.8832 1.6648 0.2495 +47504TIP3 OH254118 2.185 3.792 23.561 0.0925 -0.1298 0.0682 +47504TIP3 H154119 2.207 3.713 23.610 0.5885 0.1534 0.3025 +47504TIP3 H254120 2.195 3.767 23.469 0.4721 -0.2781 0.1487 +47505TIP3 OH254121 7.316 6.153 3.500 0.7860 0.2883 1.5970 +47505TIP3 H154122 7.325 6.065 3.463 -0.3469 1.0987 -0.8237 +47505TIP3 H254123 7.395 6.199 3.470 -0.0248 0.8894 0.3415 +47506TIP3 OH254124 3.517 0.770 18.118 0.0549 0.5047 -0.2634 +47506TIP3 H154125 3.444 0.826 18.090 -1.2286 -0.5223 0.8807 +47506TIP3 H254126 3.572 0.826 18.172 -1.5231 0.5786 1.3503 +47507TIP3 OH254127 6.635 11.234 3.014 0.1927 0.3842 1.0050 +47507TIP3 H154128 6.684 11.254 2.934 1.7316 -1.9004 1.2614 +47507TIP3 H254129 6.546 11.217 2.984 0.6402 0.0033 -0.1820 +47508TIP3 OH254130 10.128 3.595 0.620 -0.2076 -0.4981 -0.7808 +47508TIP3 H154131 10.159 3.677 0.658 1.7949 -1.5365 0.0170 +47508TIP3 H254132 10.101 3.543 0.695 2.8967 -2.2218 -0.6854 +47509TIP3 OH254133 9.998 0.358 21.324 -0.0428 -0.4004 -0.2390 +47509TIP3 H154134 10.083 0.320 21.344 0.6238 0.6684 -0.9332 +47509TIP3 H254135 10.007 0.391 21.235 -1.5010 -1.1050 -0.6670 +47510TIP3 OH254136 7.902 0.144 21.744 0.0573 0.5975 0.3610 +47510TIP3 H154137 7.957 0.175 21.673 -0.1130 0.1487 0.0257 +47510TIP3 H254138 7.958 0.147 21.822 -0.0009 1.8546 0.3611 +47511TIP3 OH254139 10.682 0.294 19.556 -0.3871 -0.3559 -0.7156 +47511TIP3 H154140 10.608 0.233 19.565 -0.4366 -0.2206 -0.1247 +47511TIP3 H254141 10.750 0.244 19.512 -0.6236 -0.6656 -0.7310 +47512TIP3 OH254142 4.685 3.868 20.592 -0.3965 0.1010 -1.0585 +47512TIP3 H154143 4.758 3.840 20.648 0.1595 2.7937 -0.2868 +47512TIP3 H254144 4.613 3.811 20.615 0.5181 -0.3951 0.7024 +47513TIP3 OH254145 6.370 0.275 4.154 -0.1621 -0.0213 -0.4192 +47513TIP3 H154146 6.414 0.248 4.234 0.6582 0.4342 -0.7006 +47513TIP3 H254147 6.318 0.351 4.180 -2.4120 -1.7118 0.3547 +47514TIP3 OH254148 4.544 7.990 0.042 0.1570 -0.0380 0.5147 +47514TIP3 H154149 4.461 7.978 0.088 0.7885 -0.6627 1.5244 +47514TIP3 H254150 4.574 7.901 0.024 -0.0876 0.1961 -1.1656 +47515TIP3 OH254151 0.875 0.004 1.421 -0.0058 0.1310 -0.3269 +47515TIP3 H154152 0.820 -0.001 1.342 -0.5568 -1.3357 0.1299 +47515TIP3 H254153 0.935 0.077 1.403 -0.6462 0.3423 -1.7605 +47516TIP3 OH254154 6.459 2.230 20.437 -0.9836 -0.3422 0.4165 +47516TIP3 H154155 6.490 2.270 20.356 -0.1078 0.2710 1.0410 +47516TIP3 H254156 6.539 2.205 20.484 -1.4725 -0.5255 1.1716 +47517TIP3 OH254157 10.803 5.672 20.719 0.2486 -0.5312 -0.5524 +47517TIP3 H154158 10.742 5.742 20.741 -2.6776 -2.4681 -1.8910 +47517TIP3 H254159 10.835 5.695 20.632 0.9577 0.1451 -0.1282 +47518TIP3 OH254160 4.110 0.912 1.640 -0.6391 0.1982 0.0115 +47518TIP3 H154161 4.118 1.007 1.630 2.0326 0.0150 -0.3998 +47518TIP3 H254162 4.119 0.897 1.734 0.3704 0.3111 -0.0490 +47519TIP3 OH254163 1.500 0.909 21.037 0.1521 -0.0741 0.2195 +47519TIP3 H154164 1.494 0.856 21.116 -0.3716 1.0353 0.9404 +47519TIP3 H254165 1.485 0.999 21.066 -0.5634 0.3070 -1.2079 +47520TIP3 OH254166 8.565 6.161 4.098 0.0714 -0.3192 0.6737 +47520TIP3 H154167 8.647 6.128 4.134 0.6110 0.2996 0.0581 +47520TIP3 H254168 8.591 6.240 4.050 -0.9544 0.1324 0.8448 +47521TIP3 OH254169 2.394 6.405 1.727 -0.6383 -0.6095 -0.5104 +47521TIP3 H154170 2.374 6.494 1.696 -0.0175 -0.4185 -0.3868 +47521TIP3 H254171 2.369 6.406 1.820 2.1858 0.4302 0.3475 +47522TIP3 OH254172 7.215 5.329 21.284 0.0775 0.3777 -0.0836 +47522TIP3 H154173 7.198 5.277 21.206 -1.0605 -1.4398 1.2884 +47522TIP3 H254174 7.172 5.413 21.267 -0.1770 -0.0049 -1.3836 +47523TIP3 OH254175 3.736 3.550 2.023 -0.4738 0.3285 0.4002 +47523TIP3 H154176 3.648 3.570 1.993 -1.0703 -1.0927 1.1197 +47523TIP3 H254177 3.740 3.454 2.025 0.6830 0.3662 1.4911 +47524TIP3 OH254178 11.358 7.509 23.371 0.3602 -0.1047 0.7156 +47524TIP3 H154179 11.373 7.450 23.297 0.3419 -0.4514 0.9902 +47524TIP3 H254180 11.445 7.530 23.403 0.4216 0.7843 0.0233 +47525TIP3 OH254181 7.236 1.893 1.052 0.0456 0.5561 0.1614 +47525TIP3 H154182 7.196 1.965 1.101 0.0050 0.8318 -0.2685 +47525TIP3 H254183 7.239 1.925 0.962 -0.8409 -0.3593 -0.2019 +47526TIP3 OH254184 6.709 7.873 1.036 0.1574 0.3275 0.4280 +47526TIP3 H154185 6.710 7.780 1.015 0.0327 0.0728 1.5385 +47526TIP3 H254186 6.649 7.882 1.109 1.4905 1.0291 1.4861 +47527TIP3 OH254187 4.751 10.493 3.012 0.4446 -0.1724 0.1709 +47527TIP3 H154188 4.730 10.544 2.934 2.2649 -0.5367 -0.6131 +47527TIP3 H254189 4.695 10.529 3.081 -1.2502 0.1077 -1.2973 +47528TIP3 OH254190 0.456 3.876 1.508 -0.0990 -0.6752 -0.2767 +47528TIP3 H154191 0.391 3.889 1.438 0.1994 0.0368 -0.4323 +47528TIP3 H254192 0.507 3.958 1.509 -0.4724 -0.4402 1.1754 +47529TIP3 OH254193 10.597 4.250 20.003 0.0242 -0.2781 -0.1632 +47529TIP3 H154194 10.634 4.323 19.954 1.8300 -2.3246 -2.1074 +47529TIP3 H254195 10.520 4.223 19.954 0.2786 -0.6460 -0.3691 +47530TIP3 OH254196 2.983 3.683 22.581 -0.1199 0.1523 0.2768 +47530TIP3 H154197 3.009 3.743 22.512 0.0967 -0.3420 -0.0812 +47530TIP3 H254198 2.934 3.737 22.643 -1.7987 0.2885 -1.0991 +47531TIP3 OH254199 9.405 8.987 1.002 -0.5604 0.2110 0.2371 +47531TIP3 H154200 9.443 8.998 1.089 -1.1492 0.1550 0.5092 +47531TIP3 H254201 9.472 9.021 0.942 0.5654 -1.3071 0.5823 +47532TIP3 OH254202 2.595 5.239 18.857 -0.4934 -0.2515 0.3370 +47532TIP3 H154203 2.659 5.311 18.855 0.8058 -1.3841 -0.0453 +47532TIP3 H254204 2.533 5.260 18.787 0.3983 0.0325 -0.3863 +47533TIP3 OH254205 0.626 6.205 19.745 -0.1509 0.3701 -0.4667 +47533TIP3 H154206 0.630 6.278 19.807 -0.0389 -0.3175 0.3540 +47533TIP3 H254207 0.608 6.247 19.661 0.6275 1.4073 -0.1406 +47534TIP3 OH254208 2.228 0.650 23.330 -0.6121 -0.9246 -1.2079 +47534TIP3 H154209 2.133 0.638 23.329 -0.7357 -0.0264 -0.7321 +47534TIP3 H254210 2.241 0.743 23.351 0.3900 -1.4804 0.9928 +47535TIP3 OH254211 10.286 6.865 4.186 -0.0089 0.4008 -0.2250 +47535TIP3 H154212 10.325 6.902 4.265 -0.1729 1.7210 -0.7434 +47535TIP3 H254213 10.326 6.778 4.178 0.4470 0.4844 0.9753 +47536TIP3 OH254214 8.441 9.866 20.629 -0.2540 -0.0507 -0.5195 +47536TIP3 H154215 8.348 9.883 20.642 0.0226 0.4134 1.1514 +47536TIP3 H254216 8.472 9.941 20.578 -0.5230 0.5983 0.2440 +47537TIP3 OH254217 1.318 4.632 23.302 -0.3650 -0.1533 -0.2419 +47537TIP3 H154218 1.257 4.637 23.376 -0.3694 -1.7778 -0.0938 +47537TIP3 H254219 1.266 4.595 23.231 0.2169 -0.7943 -0.3475 +47538TIP3 OH254220 4.700 6.312 21.987 0.3504 0.1082 0.3069 +47538TIP3 H154221 4.781 6.346 21.950 0.0460 0.4707 -0.0366 +47538TIP3 H254222 4.699 6.344 22.077 1.1162 -0.8146 0.6598 +47539TIP3 OH254223 7.393 7.720 2.158 0.5197 -0.1417 0.0548 +47539TIP3 H154224 7.316 7.692 2.207 0.3682 -0.5060 -0.3770 +47539TIP3 H254225 7.408 7.649 2.096 0.3460 0.5910 -0.8382 +47540TIP3 OH254226 8.997 11.509 1.854 0.1799 0.6241 1.3137 +47540TIP3 H154227 8.931 11.541 1.916 -0.7665 -1.4225 1.4322 +47540TIP3 H254228 8.956 11.434 1.812 0.3515 2.5276 -2.6636 +47541TIP3 OH254229 7.695 7.763 20.498 -0.1792 0.5413 0.1180 +47541TIP3 H154230 7.660 7.805 20.577 0.2410 -0.0163 0.6036 +47541TIP3 H254231 7.743 7.834 20.454 -0.3585 0.8394 0.3922 +47542TIP3 OH254232 2.106 3.630 22.958 -0.0297 0.0128 -0.1518 +47542TIP3 H154233 2.069 3.716 22.976 -0.2413 0.3451 -1.9795 +47542TIP3 H254234 2.093 3.581 23.039 -3.5132 0.4559 -0.2970 +47543TIP3 OH254235 4.842 5.143 21.612 0.6395 0.7433 -0.4530 +47543TIP3 H154236 4.780 5.160 21.683 0.3618 -3.4885 0.5951 +47543TIP3 H254237 4.788 5.135 21.534 -0.2674 -2.3140 0.3541 +47544TIP3 OH254238 10.438 10.559 2.697 -0.1424 -0.2681 -0.1998 +47544TIP3 H154239 10.486 10.487 2.656 -0.6976 -0.7037 -0.0875 +47544TIP3 H254240 10.476 10.638 2.657 -1.3361 -0.7057 -2.3316 +47545TIP3 OH254241 11.150 3.480 22.101 -0.0991 -0.4741 0.2971 +47545TIP3 H154242 11.208 3.458 22.027 0.2658 2.1519 -0.3117 +47545TIP3 H254243 11.073 3.424 22.089 0.3874 -0.8194 -1.5069 +47546TIP3 OH254244 3.576 3.981 22.105 0.2220 -0.4509 -0.0875 +47546TIP3 H154245 3.490 4.017 22.083 0.1635 0.4994 1.5416 +47546TIP3 H254246 3.626 3.987 22.024 -0.2573 1.9917 -0.2715 +47547TIP3 OH254247 10.557 5.586 21.771 0.4376 -0.2367 -0.3824 +47547TIP3 H154248 10.514 5.550 21.849 -0.8767 0.1028 -0.9284 +47547TIP3 H254249 10.563 5.680 21.788 1.2138 -0.3078 -0.2105 +47548TIP3 OH254250 9.959 6.562 22.729 0.6551 0.3328 0.5922 +47548TIP3 H154251 9.907 6.595 22.655 1.2013 0.5453 0.2970 +47548TIP3 H254252 10.019 6.633 22.750 3.5284 -1.2174 -1.6223 +47549TIP3 OH254253 10.395 5.696 20.824 -0.1422 0.0840 0.3588 +47549TIP3 H154254 10.326 5.726 20.765 1.4101 -0.1127 -1.6614 +47549TIP3 H254255 10.460 5.766 20.821 0.3666 -0.3412 1.1774 +47550TIP3 OH254256 6.753 7.739 21.382 0.3300 -0.2035 0.2659 +47550TIP3 H154257 6.770 7.812 21.441 -1.1130 0.3523 0.0324 +47550TIP3 H254258 6.826 7.741 21.320 0.6061 0.6714 0.6029 +47551TIP3 OH254259 8.882 3.697 23.435 -0.4647 -0.7335 -0.0653 +47551TIP3 H154260 8.876 3.738 23.521 2.5770 -1.9219 0.8481 +47551TIP3 H254261 8.912 3.608 23.453 1.4554 -0.6581 -2.3417 +47552TIP3 OH254262 6.960 3.785 1.526 0.0522 -0.0926 0.0751 +47552TIP3 H154263 6.976 3.691 1.522 1.2105 0.0948 -0.0841 +47552TIP3 H254264 6.901 3.797 1.600 1.1903 -0.7930 1.1214 +47553TIP3 OH254265 1.876 2.417 3.178 0.6141 0.3730 0.2288 +47553TIP3 H154266 1.806 2.403 3.115 0.5754 -1.1394 0.5691 +47553TIP3 H254267 1.944 2.354 3.152 0.0324 -1.3147 2.4539 +47554TIP3 OH254268 3.455 8.820 1.143 0.5072 -0.4749 0.5329 +47554TIP3 H154269 3.494 8.733 1.158 0.7989 -0.4936 -0.2942 +47554TIP3 H254270 3.510 8.859 1.075 -0.1916 -0.0107 0.2321 +47555TIP3 OH254271 4.822 11.275 21.459 0.2711 -0.8815 0.3893 +47555TIP3 H154272 4.858 11.338 21.521 0.2778 -0.8472 0.3493 +47555TIP3 H254273 4.826 11.191 21.505 -0.8332 -0.6769 0.8962 +47556TIP3 OH254274 9.921 1.423 0.873 0.4666 -0.2995 -0.2463 +47556TIP3 H154275 9.992 1.479 0.903 0.2667 0.5380 -1.2623 +47556TIP3 H254276 9.962 1.364 0.810 0.7802 -1.6854 1.2086 +47557TIP3 OH254277 11.435 0.367 4.002 -0.0318 0.2833 0.4091 +47557TIP3 H154278 11.431 0.341 4.094 -0.0594 2.0285 0.9418 +47557TIP3 H254279 11.511 0.426 3.997 -1.2842 1.9322 -0.1828 +47558TIP3 OH254280 8.557 1.965 22.746 -0.0636 0.1263 0.0651 +47558TIP3 H154281 8.585 1.878 22.777 0.9958 0.3507 -0.2325 +47558TIP3 H254282 8.462 1.965 22.760 0.0615 -0.6592 1.1344 +47559TIP3 OH254283 2.695 1.339 22.531 -0.0675 -0.1047 -0.0049 +47559TIP3 H154284 2.713 1.356 22.623 -2.2911 1.1187 0.2775 +47559TIP3 H254285 2.623 1.276 22.532 1.5174 -2.0335 -0.9886 +47560TIP3 OH254286 1.158 10.377 0.671 -0.3153 0.0230 -0.0647 +47560TIP3 H154287 1.107 10.313 0.621 -0.6612 0.4920 -0.3121 +47560TIP3 H254288 1.247 10.367 0.638 -0.2457 -0.7476 0.3156 +47561TIP3 OH254289 8.653 7.979 23.333 0.4094 -0.6539 -0.1254 +47561TIP3 H154290 8.721 7.924 23.296 -0.8166 -2.4465 0.1765 +47561TIP3 H254291 8.681 7.994 23.424 -0.1529 -2.4234 0.3778 +47562TIP3 OH254292 8.312 11.430 3.401 -0.7475 -0.2423 -0.0443 +47562TIP3 H154293 8.315 11.449 3.307 -3.7661 2.3223 0.2272 +47562TIP3 H254294 8.275 11.342 3.407 2.3074 -1.7470 -1.1792 +47563TIP3 OH254295 0.766 10.003 20.746 -0.1441 -0.3285 0.0911 +47563TIP3 H154296 0.760 9.916 20.707 -1.1201 -0.3818 0.3447 +47563TIP3 H254297 0.680 10.019 20.784 -0.5304 1.4746 -1.4314 +47564TIP3 OH254298 10.389 2.108 21.861 -0.0703 0.0212 -1.5529 +47564TIP3 H154299 10.407 2.041 21.927 0.8129 0.7939 -0.9858 +47564TIP3 H254300 10.423 2.189 21.899 -2.7272 1.1741 -1.4150 +47565TIP3 OH254301 7.705 2.235 1.196 -0.1305 -0.1262 -0.2073 +47565TIP3 H154302 7.743 2.297 1.258 0.9819 -0.4206 -0.5697 +47565TIP3 H254303 7.687 2.287 1.118 -0.5199 0.0154 -0.0301 +47566TIP3 OH254304 4.535 2.732 20.705 -0.0919 -0.5470 0.0610 +47566TIP3 H154305 4.483 2.811 20.722 0.4313 -0.2099 0.1204 +47566TIP3 H254306 4.599 2.730 20.776 -0.0372 -0.9728 0.0021 +47567TIP3 OH254307 2.557 11.109 2.744 -0.4494 -0.6257 -0.5442 +47567TIP3 H154308 2.652 11.119 2.752 -0.5259 -0.6271 0.4230 +47567TIP3 H254309 2.527 11.191 2.705 -0.2407 0.0573 0.7001 +47568TIP3 OH254310 10.023 1.460 19.424 -0.0232 -0.1930 0.4680 +47568TIP3 H154311 10.105 1.411 19.415 -0.1662 -0.1274 -1.7568 +47568TIP3 H254312 10.019 1.513 19.345 -1.8953 0.3085 0.8675 +47569TIP3 OH254313 1.016 8.715 1.282 0.5535 0.7241 0.1539 +47569TIP3 H154314 1.071 8.769 1.224 2.9365 -2.0597 -0.3994 +47569TIP3 H254315 0.986 8.643 1.226 -1.5546 0.7750 1.1503 +47570TIP3 OH254316 7.243 9.149 1.006 0.5207 0.1666 0.0722 +47570TIP3 H154317 7.278 9.128 0.919 2.3343 -1.1293 1.0316 +47570TIP3 H254318 7.253 9.068 1.056 -1.6120 0.5107 1.1957 +47571TIP3 OH254319 9.681 6.876 19.338 0.1143 0.4548 -0.8622 +47571TIP3 H154320 9.664 6.805 19.400 0.8896 2.7386 2.1922 +47571TIP3 H254321 9.749 6.841 19.280 0.3255 -1.3939 0.4145 +47572TIP3 OH254322 9.279 2.715 21.746 -0.1713 0.2807 0.0728 +47572TIP3 H154323 9.347 2.779 21.765 -1.4574 1.4412 0.9257 +47572TIP3 H254324 9.307 2.635 21.790 0.2510 0.9800 1.0902 +47573TIP3 OH254325 7.737 0.664 2.447 -0.7966 0.3594 0.4470 +47573TIP3 H154326 7.686 0.664 2.528 -1.2585 -0.6407 0.1691 +47573TIP3 H254327 7.780 0.579 2.445 1.3439 1.3826 0.9305 +47574TIP3 OH254328 5.523 5.666 18.847 -0.4935 0.1102 -0.1394 +47574TIP3 H154329 5.608 5.663 18.801 -0.3316 1.5443 0.0165 +47574TIP3 H254330 5.546 5.667 18.940 -0.7072 -0.1368 -0.0846 +47575TIP3 OH254331 0.159 6.168 19.943 -0.4106 0.1893 0.2336 +47575TIP3 H154332 0.146 6.114 20.020 -1.3054 2.2000 1.5908 +47575TIP3 H254333 0.239 6.217 19.961 0.0827 -0.2492 -0.7111 +47576TIP3 OH254334 3.681 1.348 21.953 -0.6842 -0.4400 -0.2010 +47576TIP3 H154335 3.658 1.440 21.954 0.3938 -0.1599 0.0524 +47576TIP3 H254336 3.677 1.320 22.044 0.4666 -0.2503 -0.0849 +47577TIP3 OH254337 0.041 7.466 20.101 -0.4034 -0.3455 0.2964 +47577TIP3 H154338 0.042 7.372 20.086 1.4497 -0.5877 1.6424 +47577TIP3 H254339 -0.008 7.477 20.182 0.2937 -0.2740 0.7158 +47578TIP3 OH254340 8.378 7.212 21.537 -0.0270 0.0633 0.4223 +47578TIP3 H154341 8.306 7.254 21.490 1.2885 -1.7075 -3.7228 +47578TIP3 H254342 8.427 7.284 21.575 -1.4770 1.6802 -0.6197 +47579TIP3 OH254343 6.596 10.148 2.487 0.2090 -0.2021 -0.0008 +47579TIP3 H154344 6.602 10.213 2.557 1.9216 -0.9345 0.5897 +47579TIP3 H254345 6.624 10.066 2.528 -0.6446 -1.0566 -1.0634 +47580TIP3 OH254346 0.508 0.295 0.868 0.4233 -0.3619 0.1543 +47580TIP3 H154347 0.591 0.333 0.839 1.0288 -0.9715 1.0397 +47580TIP3 H254348 0.471 0.255 0.789 -0.6794 2.7546 -1.0421 +47581TIP3 OH254349 4.762 3.596 1.069 0.3548 -0.0332 -0.3066 +47581TIP3 H154350 4.731 3.673 1.116 1.2721 0.0161 0.2491 +47581TIP3 H254351 4.683 3.554 1.035 -0.3193 0.0985 1.0390 +47582TIP3 OH254352 7.672 1.690 0.460 -0.1832 -0.0444 -0.7289 +47582TIP3 H154353 7.692 1.784 0.460 -1.3380 0.2119 -0.7369 +47582TIP3 H254354 7.675 1.665 0.368 -0.7589 0.1935 -0.8202 +47583TIP3 OH254355 4.387 6.998 20.590 0.5053 -0.3953 0.3046 +47583TIP3 H154356 4.457 6.988 20.526 -0.0404 -0.5687 -0.2818 +47583TIP3 H254357 4.307 7.001 20.537 0.2614 3.4300 0.6004 +47584TIP3 OH254358 4.247 6.016 20.115 -0.5916 0.1071 -0.0524 +47584TIP3 H154359 4.257 6.079 20.187 -0.7836 -0.2988 0.3330 +47584TIP3 H254360 4.242 6.070 20.037 -1.9160 0.6303 0.3797 +47585TIP3 OH254361 5.549 2.161 21.265 -0.7644 0.0916 0.2231 +47585TIP3 H154362 5.599 2.152 21.185 -1.9424 1.0677 -0.6721 +47585TIP3 H254363 5.604 2.123 21.333 -0.1898 -1.7555 -1.1915 +47586TIP3 OH254364 2.448 6.392 3.340 -0.4610 0.1548 -0.1532 +47586TIP3 H154365 2.383 6.337 3.297 1.3354 -0.7251 -1.9038 +47586TIP3 H254366 2.510 6.415 3.271 2.2325 -0.7658 1.7730 +47587TIP3 OH254367 6.281 6.709 22.760 -0.4335 0.1591 0.0649 +47587TIP3 H154368 6.330 6.688 22.840 1.4089 0.2173 -0.9699 +47587TIP3 H254369 6.248 6.797 22.774 -0.8435 -0.1436 1.0778 +47588TIP3 OH254370 2.861 3.159 19.243 -0.2533 -0.1070 0.4374 +47588TIP3 H154371 2.857 3.091 19.176 0.1736 1.6260 -1.4434 +47588TIP3 H254372 2.769 3.176 19.265 -0.5952 1.1821 -1.7731 +47589TIP3 OH254373 10.685 2.640 19.379 -0.3045 0.2067 0.0910 +47589TIP3 H154374 10.603 2.673 19.417 -0.2853 1.5416 -0.9648 +47589TIP3 H254375 10.738 2.718 19.363 0.8399 -0.5683 -0.0351 +47590TIP3 OH254376 10.326 8.849 22.888 -0.7275 0.3414 -0.4232 +47590TIP3 H154377 10.314 8.893 22.972 1.5374 0.2104 0.0174 +47590TIP3 H254378 10.312 8.756 22.908 0.3907 0.2440 -0.0323 +47591TIP3 OH254379 2.843 0.978 22.484 -0.0849 0.2821 0.4377 +47591TIP3 H154380 2.795 1.017 22.557 -0.0286 0.0564 0.5981 +47591TIP3 H254381 2.881 0.898 22.520 -2.2644 -1.2808 -0.4902 +47592TIP3 OH254382 2.686 1.345 20.265 -0.0480 0.5091 -0.1597 +47592TIP3 H154383 2.762 1.290 20.246 0.5624 1.1785 0.2451 +47592TIP3 H254384 2.677 1.342 20.361 2.1425 3.7119 0.3425 +47593TIP3 OH254385 1.469 4.984 19.842 0.1492 -0.1671 0.4398 +47593TIP3 H154386 1.390 5.011 19.890 0.3102 -0.6630 0.9883 +47593TIP3 H254387 1.442 4.906 19.794 -0.1014 0.5105 -0.5467 +47594TIP3 OH254388 8.114 4.741 4.120 -0.2696 -0.0681 -0.0694 +47594TIP3 H154389 8.170 4.803 4.166 -0.6983 -1.3371 2.3155 +47594TIP3 H254390 8.062 4.700 4.188 -0.1184 -2.9384 -1.5205 +47595TIP3 OH254391 9.845 4.047 3.973 0.9072 -0.0889 0.3564 +47595TIP3 H154392 9.931 4.089 3.982 0.1345 1.0621 4.2527 +47595TIP3 H254393 9.838 3.992 4.052 -1.2242 -1.6388 -0.8315 +47596TIP3 OH254394 5.932 11.489 19.846 -0.0868 -0.1861 -0.0585 +47596TIP3 H154395 5.842 11.470 19.872 0.0060 -1.8497 -0.8191 +47596TIP3 H254396 5.957 11.566 19.898 -2.2213 0.8630 -0.4922 +47597TIP3 OH254397 6.341 6.083 3.302 0.1358 -0.0025 0.3883 +47597TIP3 H154398 6.389 6.105 3.222 -2.1638 -0.8692 -1.3482 +47597TIP3 H254399 6.368 6.150 3.365 2.6275 0.2481 -0.8235 +47598TIP3 OH254400 5.102 3.150 2.043 0.4504 0.3745 -0.1674 +47598TIP3 H154401 5.041 3.086 2.080 0.1852 1.1217 0.7216 +47598TIP3 H254402 5.164 3.098 1.992 -0.1275 -0.5224 0.0240 +47599TIP3 OH254403 9.034 8.221 2.635 0.1176 -0.0902 0.4361 +47599TIP3 H154404 9.069 8.178 2.713 -0.9020 1.0705 1.5820 +47599TIP3 H254405 8.939 8.217 2.647 -0.1545 -1.4615 -1.6408 +47600TIP3 OH254406 5.449 10.456 21.869 0.4959 0.4974 0.1145 +47600TIP3 H154407 5.511 10.529 21.876 0.9336 0.2270 -0.7782 +47600TIP3 H254408 5.365 10.498 21.854 0.8026 0.8362 -0.7741 +47601TIP3 OH254409 10.854 9.855 21.391 -0.2245 -0.0844 0.3347 +47601TIP3 H154410 10.869 9.931 21.446 -0.2646 2.0845 -2.4641 +47601TIP3 H254411 10.926 9.855 21.328 -0.3601 -2.2460 0.0779 +47602TIP3 OH254412 4.350 7.393 2.483 0.3607 -0.2112 -0.0684 +47602TIP3 H154413 4.408 7.394 2.407 -1.2744 4.5177 -1.6249 +47602TIP3 H254414 4.364 7.478 2.524 -3.2014 -0.0919 1.2461 +47603TIP3 OH254415 6.232 1.730 21.200 -0.1321 -0.0510 -0.3710 +47603TIP3 H154416 6.293 1.659 21.184 -1.6258 -1.3680 -0.4585 +47603TIP3 H254417 6.226 1.737 21.295 1.9189 1.7312 -0.2832 +47604TIP3 OH254418 7.007 9.718 1.410 0.5647 -1.2972 -0.1367 +47604TIP3 H154419 7.084 9.773 1.394 0.2482 -1.0798 -0.9714 +47604TIP3 H254420 7.034 9.631 1.382 -0.3278 -0.7334 -3.1940 +47605TIP3 OH254421 10.113 7.790 20.015 0.2211 -0.5873 -0.5233 +47605TIP3 H154422 10.159 7.814 19.934 0.1443 1.7554 0.0576 +47605TIP3 H254423 10.080 7.702 19.998 0.3477 -0.2433 -2.9750 +47606TIP3 OH254424 2.155 9.958 20.354 0.0783 -0.4990 0.1329 +47606TIP3 H154425 2.235 9.952 20.407 0.9906 0.2182 -1.0923 +47606TIP3 H254426 2.090 9.995 20.413 0.7929 -0.6259 1.0258 +47607TIP3 OH254427 6.120 7.304 1.415 0.4359 -0.0726 0.5160 +47607TIP3 H154428 6.204 7.304 1.461 0.7843 -0.5279 -0.1088 +47607TIP3 H254429 6.055 7.290 1.484 0.5782 3.0536 1.4539 +47608TIP3 OH254430 7.461 3.213 20.240 -0.1966 0.1277 -0.4699 +47608TIP3 H154431 7.511 3.237 20.161 0.6125 1.9089 0.5104 +47608TIP3 H254432 7.460 3.294 20.292 -2.8768 -0.2717 0.2384 +47609TIP3 OH254433 2.990 3.992 0.165 -0.3650 0.1999 -0.1272 +47609TIP3 H154434 2.978 4.075 0.210 -0.1773 -0.2533 0.7899 +47609TIP3 H254435 3.043 3.939 0.225 1.6115 0.2451 -1.7366 +47610TIP3 OH254436 0.974 0.270 0.810 1.0014 -0.1777 -0.0388 +47610TIP3 H154437 1.038 0.319 0.862 1.3870 -0.6381 -0.0730 +47610TIP3 H254438 1.026 0.229 0.741 0.2945 1.7602 -1.8426 +47611TIP3 OH254439 3.418 2.787 1.085 -0.3461 -0.3814 0.5150 +47611TIP3 H154440 3.509 2.790 1.117 -0.4104 -0.3728 0.6948 +47611TIP3 H254441 3.427 2.766 0.992 -0.0485 1.7310 0.0098 +47612TIP3 OH254442 4.939 4.069 21.115 0.4948 0.4635 0.2272 +47612TIP3 H154443 4.958 4.047 21.023 0.9977 1.7152 0.0107 +47612TIP3 H254444 4.987 4.003 21.166 0.5849 0.0306 -0.3980 +47613TIP3 OH254445 4.490 4.410 2.403 0.1384 0.3020 -0.4736 +47613TIP3 H154446 4.431 4.334 2.400 0.7964 -0.1965 -1.5798 +47613TIP3 H254447 4.549 4.396 2.329 0.4144 1.7863 -0.5477 +47614TIP3 OH254448 9.139 2.668 3.728 0.2731 0.2720 -0.8683 +47614TIP3 H154449 9.068 2.629 3.677 -0.8691 2.7025 -1.3136 +47614TIP3 H254450 9.151 2.609 3.802 -0.8235 -1.2435 -1.8410 +47615TIP3 OH254451 4.766 5.766 2.336 0.0335 -0.2954 0.6030 +47615TIP3 H154452 4.735 5.814 2.413 0.9949 1.2924 0.0555 +47615TIP3 H254453 4.738 5.819 2.261 -1.2386 -2.0193 -0.2163 +47616TIP3 OH254454 10.297 7.275 1.848 0.0210 0.3635 0.0856 +47616TIP3 H154455 10.334 7.221 1.779 -0.2049 1.7518 -1.1623 +47616TIP3 H254456 10.371 7.294 1.906 0.1818 -0.8985 0.3160 +47617TIP3 OH254457 10.692 7.928 20.618 0.3112 0.1075 -0.2691 +47617TIP3 H154458 10.716 7.954 20.529 0.6088 -2.8991 -1.1683 +47617TIP3 H254459 10.604 7.964 20.630 0.1493 0.3369 -1.8790 +47618TIP3 OH254460 6.229 2.107 20.442 0.2165 0.1043 0.0626 +47618TIP3 H154461 6.252 2.036 20.503 0.1489 1.0668 1.2298 +47618TIP3 H254462 6.312 2.151 20.424 0.0204 0.6626 0.5307 +47619TIP3 OH254463 5.168 6.382 22.938 0.4087 0.1178 0.9928 +47619TIP3 H154464 5.103 6.448 22.960 1.0916 1.0030 0.4120 +47619TIP3 H254465 5.252 6.427 22.942 0.9540 -0.8713 1.1952 +47620TIP3 OH254466 4.692 11.059 23.320 0.4033 -0.0205 -0.0884 +47620TIP3 H154467 4.625 10.994 23.302 1.1516 -0.7433 -0.3149 +47620TIP3 H254468 4.667 11.134 23.266 -1.1810 0.4011 1.1457 +47621TIP3 OH254469 2.020 1.187 23.531 0.0151 -0.3597 0.0836 +47621TIP3 H154470 2.085 1.217 23.595 -1.0294 0.6390 0.7104 +47621TIP3 H254471 2.072 1.144 23.463 1.1202 -2.3100 2.0074 +47622TIP3 OH254472 2.612 1.941 21.192 0.3892 0.0024 -0.4942 +47622TIP3 H154473 2.575 2.027 21.171 0.5381 -0.0427 -0.9512 +47622TIP3 H254474 2.563 1.880 21.137 0.8564 -0.1079 -0.7908 +47623TIP3 OH254475 6.645 0.349 3.980 -0.0320 0.6691 0.3103 +47623TIP3 H154476 6.639 0.288 4.053 -1.8135 0.5747 0.1424 +47623TIP3 H254477 6.636 0.435 4.020 3.3511 0.9896 0.6520 +47624TIP3 OH254478 2.432 7.941 21.903 0.1673 0.5593 -0.2677 +47624TIP3 H154479 2.413 7.961 21.812 -1.0070 -0.9239 -0.3767 +47624TIP3 H254480 2.438 8.027 21.945 -2.3412 1.2592 -1.1556 +47625TIP3 OH254481 6.777 7.973 20.916 0.1453 -0.6796 -0.4689 +47625TIP3 H154482 6.714 7.923 20.967 -1.6400 2.3262 0.5560 +47625TIP3 H254483 6.733 7.987 20.832 0.3043 -0.2719 -0.4849 +47626TIP3 OH254484 0.336 6.029 3.344 0.5128 1.1223 -0.0168 +47626TIP3 H154485 0.322 6.108 3.397 -1.8966 2.5787 -2.5442 +47626TIP3 H254486 0.372 6.062 3.261 -1.7312 -0.1840 -1.6159 +47627TIP3 OH254487 0.628 6.006 1.434 -1.1304 0.1274 0.4376 +47627TIP3 H154488 0.596 6.094 1.453 -1.3114 0.0843 0.3396 +47627TIP3 H254489 0.630 6.001 1.338 2.4037 1.2920 0.3428 +47628TIP3 OH254490 9.191 3.047 3.232 0.5127 -0.1151 -0.3148 +47628TIP3 H154491 9.169 3.000 3.312 -0.4413 0.1125 -0.4261 +47628TIP3 H254492 9.215 3.135 3.261 0.4809 -0.1263 -0.2546 +47629TIP3 OH254493 2.620 0.353 3.565 -0.3581 -0.0919 0.3311 +47629TIP3 H154494 2.651 0.432 3.522 -1.3071 0.0628 -0.0932 +47629TIP3 H254495 2.675 0.345 3.644 -0.8099 1.4603 0.8317 +47630TIP3 OH254496 4.552 8.659 22.966 -1.0710 0.1265 -0.2985 +47630TIP3 H154497 4.467 8.661 22.922 -1.3547 1.6453 0.2737 +47630TIP3 H254498 4.598 8.736 22.935 0.5171 -1.1698 -1.3266 +47631TIP3 OH254499 1.766 2.479 20.293 -0.1095 0.6027 0.0935 +47631TIP3 H154500 1.827 2.539 20.250 0.6901 -0.1097 0.2214 +47631TIP3 H254501 1.718 2.534 20.355 0.3713 1.1747 -0.0366 +47632TIP3 OH254502 1.247 11.619 4.009 -0.0955 -0.4147 -0.0346 +47632TIP3 H154503 1.270 11.546 4.066 -0.9879 -0.2851 0.5081 +47632TIP3 H254504 1.212 11.686 4.067 1.5279 0.8140 -0.4281 +47633TIP3 OH254505 2.474 6.721 23.253 -0.6233 -0.4008 0.0254 +47633TIP3 H154506 2.481 6.813 23.225 -0.6315 -0.1573 0.8019 +47633TIP3 H254507 2.489 6.724 23.348 0.3031 -1.3109 -0.0739 +47634TIP3 OH254508 6.021 5.771 1.754 -0.3380 -0.1285 0.1279 +47634TIP3 H154509 5.936 5.738 1.726 0.5988 -1.6762 -1.0852 +47634TIP3 H254510 6.063 5.801 1.674 0.5552 -0.1330 0.5813 +47635TIP3 OH254511 7.793 5.953 19.976 -0.0054 -0.0913 -0.9855 +47635TIP3 H154512 7.758 5.908 19.898 1.1682 -0.7473 -1.1573 +47635TIP3 H254513 7.884 5.923 19.982 -0.3001 -0.7031 1.1251 +47636TIP3 OH254514 5.388 8.324 1.732 0.0600 0.2983 0.6973 +47636TIP3 H154515 5.349 8.284 1.655 -0.2728 0.2112 0.9089 +47636TIP3 H254516 5.406 8.415 1.705 0.2354 0.1821 0.4197 +47637TIP3 OH254517 3.730 1.310 21.215 -0.2107 -0.0604 0.6947 +47637TIP3 H154518 3.810 1.308 21.163 -0.7131 0.5853 -0.1448 +47637TIP3 H254519 3.757 1.286 21.303 0.7817 -0.5212 0.2760 +47638TIP3 OH254520 6.570 1.145 0.335 0.2590 -0.0110 -0.1194 +47638TIP3 H154521 6.525 1.227 0.354 -0.5537 -0.6085 0.5868 +47638TIP3 H254522 6.590 1.150 0.241 0.5603 1.1436 -0.0081 +47639TIP3 OH254523 7.526 5.641 20.327 -0.0833 -0.0089 -0.4408 +47639TIP3 H154524 7.588 5.707 20.361 0.3699 -0.8760 0.4899 +47639TIP3 H254525 7.440 5.675 20.350 0.1017 0.7191 -0.8147 +47640TIP3 OH254526 11.025 8.998 2.360 -0.1976 0.2654 0.0486 +47640TIP3 H154527 10.958 8.970 2.423 0.5811 -2.0157 -0.0624 +47640TIP3 H254528 11.043 8.920 2.307 0.6613 1.5573 -1.6823 +47641TIP3 OH254529 5.700 4.379 21.317 0.0815 -0.0637 0.5122 +47641TIP3 H154530 5.712 4.425 21.400 0.0404 0.2657 0.3337 +47641TIP3 H254531 5.693 4.448 21.251 -2.1530 -0.2139 0.5024 +47642TIP3 OH254532 7.504 7.433 19.754 -0.3697 0.1044 1.1420 +47642TIP3 H154533 7.442 7.484 19.702 -1.3563 -0.5900 1.6068 +47642TIP3 H254534 7.477 7.342 19.742 -0.7075 -0.0659 2.9385 +47643TIP3 OH254535 3.417 3.122 19.807 -0.0627 0.1491 -0.0245 +47643TIP3 H154536 3.454 3.038 19.834 0.5277 -0.0050 -1.2479 +47643TIP3 H254537 3.328 3.100 19.779 -0.8309 0.3756 2.0589 +47644TIP3 OH254538 0.224 10.939 4.350 -0.5216 -0.2165 0.6507 +47644TIP3 H154539 0.258 11.020 4.313 1.5060 -1.3997 -0.2195 +47644TIP3 H254540 0.302 10.885 4.367 -1.8441 -2.5057 -0.0661 +47645TIP3 OH254541 7.592 7.574 23.042 0.0778 -0.7335 0.1963 +47645TIP3 H154542 7.534 7.537 22.976 0.2073 0.3539 -0.5479 +47645TIP3 H254543 7.675 7.528 23.030 -0.1122 -1.0446 0.0792 +47646TIP3 OH254544 10.233 2.807 0.345 0.4911 0.2149 0.1226 +47646TIP3 H154545 10.200 2.813 0.434 -1.4902 -0.5024 -0.5090 +47646TIP3 H254546 10.164 2.845 0.291 2.8501 3.4083 -0.9710 +47647TIP3 OH254547 3.828 8.487 20.293 0.7909 -0.2272 -0.2163 +47647TIP3 H154548 3.774 8.565 20.302 1.2098 0.1529 -0.8562 +47647TIP3 H254549 3.766 8.414 20.288 0.4218 -0.1051 1.7016 +47648TIP3 OH254550 0.528 1.955 2.669 0.1028 0.0377 0.2907 +47648TIP3 H154551 0.574 1.922 2.747 1.2748 0.2084 -0.3037 +47648TIP3 H254552 0.593 2.009 2.624 -0.4773 -0.2389 -0.9238 +47649TIP3 OH254553 3.393 3.147 21.737 -0.0602 0.2108 -0.2133 +47649TIP3 H154554 3.376 3.053 21.736 0.3099 0.1291 -2.3346 +47649TIP3 H254555 3.349 3.178 21.817 -0.0786 -1.7496 0.5963 +47650TIP3 OH254556 4.966 3.961 0.693 0.0987 0.1655 -0.6980 +47650TIP3 H154557 4.939 3.911 0.770 -1.4773 0.6880 -0.8703 +47650TIP3 H254558 5.020 3.901 0.642 1.7544 0.0208 1.1272 +47651TIP3 OH254559 8.764 5.644 1.266 -0.0560 -0.4071 0.0190 +47651TIP3 H154560 8.808 5.711 1.214 -0.0446 -0.3191 0.1426 +47651TIP3 H254561 8.806 5.649 1.352 -0.4570 -0.1781 0.2009 +47652TIP3 OH254562 6.481 8.977 3.416 -0.1821 -0.5126 0.2568 +47652TIP3 H154563 6.558 8.923 3.432 -0.2693 -0.1874 2.0269 +47652TIP3 H254564 6.499 9.058 3.465 -0.7029 0.4645 -1.1057 +47653TIP3 OH254565 11.198 9.501 2.190 -0.0014 0.1136 0.1159 +47653TIP3 H154566 11.192 9.526 2.283 0.5825 -0.1635 0.2321 +47653TIP3 H254567 11.292 9.500 2.172 -0.1358 1.1019 -0.7401 +47654TIP3 OH254568 4.483 2.250 21.338 0.2132 0.6737 0.4453 +47654TIP3 H154569 4.475 2.318 21.405 1.8740 2.2668 -0.9030 +47654TIP3 H254570 4.407 2.263 21.281 -0.2869 0.3852 1.0256 +47655TIP3 OH254571 3.073 9.527 3.012 0.1202 0.4222 -0.2848 +47655TIP3 H154572 3.008 9.545 2.944 -0.0025 1.4915 0.1022 +47655TIP3 H254573 3.075 9.606 3.065 0.0236 -0.4882 1.1222 +47656TIP3 OH254574 11.158 4.193 2.619 0.2299 0.5211 0.3563 +47656TIP3 H154575 11.170 4.212 2.712 -0.3557 -0.0701 0.5575 +47656TIP3 H254576 11.142 4.099 2.615 1.4373 0.3219 -0.4649 +47657TIP3 OH254577 1.193 5.304 22.178 0.3592 0.0606 -0.5244 +47657TIP3 H154578 1.213 5.222 22.133 -0.9018 -0.5972 0.0472 +47657TIP3 H254579 1.186 5.279 22.270 -1.8125 0.3991 -0.5299 +47658TIP3 OH254580 8.690 4.899 1.551 -0.2971 -0.4858 0.2164 +47658TIP3 H154581 8.600 4.895 1.518 0.0302 0.0816 -0.7841 +47658TIP3 H254582 8.681 4.935 1.639 -0.8863 2.1014 -0.8029 +47659TIP3 OH254583 3.963 10.546 2.832 0.0104 0.0339 0.0399 +47659TIP3 H154584 3.926 10.614 2.776 2.4259 2.5495 1.2331 +47659TIP3 H254585 3.985 10.474 2.773 -1.3854 0.8123 -1.5033 +47660TIP3 OH254586 0.522 4.322 0.278 0.5158 -0.7546 -0.3602 +47660TIP3 H154587 0.576 4.256 0.234 -0.9257 -1.9771 -0.3904 +47660TIP3 H254588 0.544 4.313 0.371 0.0493 -1.6084 -0.3131 +47661TIP3 OH254589 4.727 2.222 22.376 -0.9127 -0.3943 -0.2773 +47661TIP3 H154590 4.682 2.154 22.325 -0.9055 -0.7174 0.1413 +47661TIP3 H254591 4.708 2.304 22.330 1.5250 -0.9712 -2.5303 +47662TIP3 OH254592 11.577 7.394 19.215 0.5979 0.3353 0.2367 +47662TIP3 H154593 11.668 7.368 19.230 0.8450 1.3683 0.5751 +47662TIP3 H254594 11.583 7.483 19.180 -0.2779 0.3200 0.0272 +47663TIP3 OH254595 11.073 4.505 20.009 -0.4922 0.4605 0.3782 +47663TIP3 H154596 11.011 4.451 19.959 -0.9575 0.2358 1.1806 +47663TIP3 H254597 11.150 4.449 20.020 0.5297 1.2647 -1.9376 +47664TIP3 OH254598 7.378 0.290 21.055 -0.2306 0.0004 -0.1608 +47664TIP3 H154599 7.406 0.235 21.128 -0.6337 0.4543 0.3479 +47664TIP3 H254600 7.313 0.349 21.093 0.6973 1.2965 -0.5353 +47665TIP3 OH254601 9.948 6.346 2.822 0.1159 -0.4393 -0.4233 +47665TIP3 H154602 9.985 6.318 2.906 -0.8987 1.0593 0.5708 +47665TIP3 H254603 9.856 6.362 2.841 0.0459 0.7366 -1.6139 +47666TIP3 OH254604 10.520 6.981 1.430 0.2060 0.1242 0.1874 +47666TIP3 H154605 10.501 6.991 1.337 -1.4637 1.1697 0.6045 +47666TIP3 H254606 10.530 6.886 1.442 -0.4565 -0.1058 -0.8849 +47667TIP3 OH254607 3.449 5.559 22.856 0.0477 0.0567 -0.4156 +47667TIP3 H154608 3.515 5.497 22.826 0.2255 0.6372 -1.2418 +47667TIP3 H254609 3.499 5.627 22.902 -0.0901 -0.1140 -0.0111 +47668TIP3 OH254610 2.487 11.358 3.355 -0.2479 0.2321 -0.1079 +47668TIP3 H154611 2.446 11.442 3.333 -1.2521 0.4346 2.2948 +47668TIP3 H254612 2.414 11.302 3.383 0.8012 -0.1356 2.0691 +47669TIP3 OH254613 5.584 6.763 20.125 0.3422 -0.6323 0.4037 +47669TIP3 H154614 5.605 6.751 20.032 -1.4845 -0.1777 -0.1048 +47669TIP3 H254615 5.613 6.851 20.145 -1.2121 0.1112 -0.3809 +47670TIP3 OH254616 6.832 2.270 8.185 -0.2331 0.4558 0.4606 +47670TIP3 H154617 6.767 2.263 8.116 2.5275 0.4609 -2.3328 +47670TIP3 H254618 6.827 2.187 8.232 0.5340 -1.3690 -2.4336 +47671TIP3 OH254619 8.944 3.220 2.225 0.0971 0.0114 0.2010 +47671TIP3 H154620 8.993 3.144 2.259 -0.0265 0.7265 2.0768 +47671TIP3 H254621 8.999 3.295 2.247 -1.5829 0.7976 1.9846 +47672TIP3 OH254622 2.778 0.515 0.673 0.2353 -0.1784 0.0983 +47672TIP3 H154623 2.782 0.544 0.764 -3.7880 -0.8952 0.7225 +47672TIP3 H254624 2.743 0.426 0.678 0.7218 -0.5508 -2.1496 +47673TIP3 OH254625 7.558 7.998 20.999 -0.1368 0.4955 0.3679 +47673TIP3 H154626 7.650 8.023 20.986 0.8185 -2.2751 1.0017 +47673TIP3 H254627 7.540 7.935 20.929 -1.1848 0.1462 0.9323 +47674TIP3 OH254628 2.487 8.720 22.633 -0.4089 -0.1310 -0.2483 +47674TIP3 H154629 2.399 8.759 22.635 -0.1456 0.5137 -0.9417 +47674TIP3 H254630 2.522 8.745 22.547 0.0715 -1.2303 -0.3844 +47675TIP3 OH254631 9.826 6.655 22.499 0.5394 -0.6307 -0.7685 +47675TIP3 H154632 9.869 6.710 22.433 2.2083 1.7329 2.0109 +47675TIP3 H254633 9.762 6.713 22.540 1.7609 -0.8913 1.7075 +47676TIP3 OH254634 8.608 1.055 2.667 -0.4549 0.0932 -0.0465 +47676TIP3 H154635 8.527 1.064 2.617 -0.7318 -0.9704 0.1955 +47676TIP3 H254636 8.666 1.002 2.612 -0.5312 -0.5441 0.4789 +47677TIP3 OH254637 3.317 8.307 3.481 -0.3931 0.4187 0.0681 +47677TIP3 H154638 3.381 8.342 3.543 -1.1622 0.3516 0.9069 +47677TIP3 H254639 3.290 8.382 3.429 -0.4557 0.6555 0.4434 +47678TIP3 OH254640 4.822 9.732 2.026 0.5492 0.1273 0.3946 +47678TIP3 H154641 4.735 9.730 1.987 1.1459 0.2039 -1.0121 +47678TIP3 H254642 4.851 9.823 2.015 1.2831 -0.1770 -0.2726 +47679TIP3 OH254643 8.330 2.602 20.831 0.9404 0.0242 0.1153 +47679TIP3 H154644 8.365 2.681 20.873 0.6752 0.2249 -0.0347 +47679TIP3 H254645 8.261 2.572 20.890 0.6638 0.2256 -0.1010 +47680TIP3 OH254646 9.216 6.681 1.621 0.3704 -0.1684 -0.1201 +47680TIP3 H154647 9.235 6.594 1.655 1.0701 -0.5748 -1.4771 +47680TIP3 H254648 9.191 6.732 1.698 0.3254 -1.4598 0.7493 +47681TIP3 OH254649 6.387 8.011 3.007 -0.2020 0.3684 0.3138 +47681TIP3 H154650 6.453 7.949 2.978 -1.1636 -0.6577 0.2265 +47681TIP3 H254651 6.369 7.986 3.098 -1.2302 -0.0809 0.0023 +47682TIP3 OH254652 0.499 10.562 0.625 -0.5567 -0.5086 -0.3223 +47682TIP3 H154653 0.580 10.542 0.673 -0.1028 -0.5552 -1.0979 +47682TIP3 H254654 0.486 10.656 0.638 -0.8924 -0.6652 0.5732 +47683TIP3 OH254655 4.008 11.126 2.464 0.8895 0.1922 -0.3775 +47683TIP3 H154656 4.102 11.145 2.473 0.6907 2.5711 -2.4403 +47683TIP3 H254657 3.985 11.159 2.377 -1.8809 -0.3225 0.0876 +47684TIP3 OH254658 0.775 10.399 2.430 -0.7168 -0.8701 0.5540 +47684TIP3 H154659 0.856 10.371 2.387 -0.6591 -0.6732 0.5368 +47684TIP3 H254660 0.787 10.374 2.522 -0.1130 0.2882 0.8122 +47685TIP3 OH254661 6.387 1.862 2.819 0.4475 0.1222 -1.0098 +47685TIP3 H154662 6.363 1.954 2.832 0.9868 0.1733 -0.2978 +47685TIP3 H254663 6.433 1.861 2.735 -0.8171 0.2516 -1.7285 +47686TIP3 OH254664 5.099 7.076 21.537 -0.2224 0.2993 -0.3586 +47686TIP3 H154665 5.067 7.007 21.479 2.1955 -0.6609 -0.6692 +47686TIP3 H254666 5.093 7.038 21.625 1.7957 -0.6635 -0.5941 +47687TIP3 OH254667 0.322 1.943 3.842 0.8653 0.3877 -0.3553 +47687TIP3 H154668 0.376 1.889 3.784 -0.2197 0.3265 -1.3469 +47687TIP3 H254669 0.335 1.906 3.929 2.6884 0.6123 -0.5024 +47688TIP3 OH254670 1.358 8.244 22.101 -0.2757 -0.8152 -0.1930 +47688TIP3 H154671 1.415 8.227 22.026 -0.3712 -1.3174 -0.1548 +47688TIP3 H254672 1.284 8.185 22.089 -1.0774 0.2210 -0.5432 +47689TIP3 OH254673 3.208 2.773 1.760 -0.0180 -0.2729 -0.1998 +47689TIP3 H154674 3.277 2.725 1.715 -0.1495 -0.2771 -0.3991 +47689TIP3 H254675 3.137 2.710 1.771 0.2285 -0.4333 0.5243 +47690TIP3 OH254676 5.157 8.560 1.685 0.2212 -0.4177 -0.2728 +47690TIP3 H154677 5.242 8.591 1.655 0.3308 -0.4749 -0.0237 +47690TIP3 H254678 5.102 8.638 1.687 0.0375 -0.5113 -1.2119 +47691TIP3 OH254679 10.562 5.288 20.990 0.0703 0.1045 -0.5914 +47691TIP3 H154680 10.579 5.283 20.896 -0.9561 0.9913 -0.8506 +47691TIP3 H254681 10.525 5.375 21.003 -1.3418 -0.5916 0.3630 +47692TIP3 OH254682 8.173 7.935 2.795 0.1426 -0.1976 0.0427 +47692TIP3 H154683 8.171 7.876 2.871 -0.5642 -0.9930 -0.5843 +47692TIP3 H254684 8.257 7.916 2.753 0.5899 0.3272 0.6757 +47693TIP3 OH254685 0.860 3.633 20.175 0.4241 -0.0255 0.4849 +47693TIP3 H154686 0.849 3.624 20.270 1.7037 -0.9986 0.5783 +47693TIP3 H254687 0.936 3.690 20.166 -1.1541 2.1071 -0.0256 +47694TIP3 OH254688 5.769 0.927 21.583 -0.2609 0.4359 0.0653 +47694TIP3 H154689 5.712 0.870 21.634 -0.3640 0.0829 -0.4343 +47694TIP3 H254690 5.738 1.016 21.602 0.2241 0.3661 1.2390 +47695TIP3 OH254691 5.190 2.314 18.972 -0.0175 0.1418 -0.5619 +47695TIP3 H154692 5.201 2.270 18.888 -1.5080 0.6279 -1.0314 +47695TIP3 H254693 5.279 2.321 19.006 0.9965 2.1719 -3.2531 +47696TIP3 OH254694 0.647 3.902 22.915 0.2044 -0.6303 0.0745 +47696TIP3 H154695 0.707 3.874 22.846 0.1357 0.7020 -0.5680 +47696TIP3 H254696 0.568 3.848 22.902 0.2518 -0.5068 -0.7988 +47697TIP3 OH254697 11.542 3.270 0.150 0.5003 0.1766 -0.0045 +47697TIP3 H154698 11.491 3.345 0.180 0.0370 -0.8093 1.8869 +47697TIP3 H254699 11.582 3.298 0.068 -2.5437 1.2275 -1.2558 +47698TIP3 OH254700 7.817 6.923 21.381 -0.8426 0.8526 0.1138 +47698TIP3 H154701 7.911 6.908 21.387 -0.4870 2.8775 0.3465 +47698TIP3 H254702 7.788 6.866 21.309 0.5696 0.2950 -0.0409 +47699TIP3 OH254703 3.132 7.153 21.340 -0.2732 -0.3311 0.3698 +47699TIP3 H154704 3.190 7.221 21.375 -0.7702 1.5765 -2.2017 +47699TIP3 H254705 3.113 7.097 21.415 0.8424 1.8922 2.4584 +47700TIP3 OH254706 7.972 7.260 21.237 0.3354 0.5542 0.1355 +47700TIP3 H154707 8.033 7.292 21.171 0.1302 -0.8951 -0.8081 +47700TIP3 H254708 7.934 7.181 21.199 0.4578 -0.5382 2.1052 +47701TIP3 OH254709 5.014 9.692 3.647 -0.7016 0.8557 -0.4096 +47701TIP3 H154710 4.996 9.673 3.554 1.3593 1.1274 -0.9028 +47701TIP3 H254711 4.991 9.784 3.657 0.5991 1.2806 -1.1015 +47702TIP3 OH254712 3.248 4.466 21.911 -0.3317 -0.2340 -0.1826 +47702TIP3 H154713 3.179 4.530 21.931 0.2639 -0.0690 1.4715 +47702TIP3 H254714 3.271 4.428 21.995 2.2704 0.3953 -0.5239 +47703TIP3 OH254715 10.525 7.653 21.624 -0.5506 -0.5233 -0.0931 +47703TIP3 H154716 10.436 7.668 21.655 -0.3452 -0.8773 0.7043 +47703TIP3 H254717 10.552 7.572 21.667 -0.1101 -0.8206 -0.9153 +47704TIP3 OH254718 4.804 8.911 23.016 0.3972 -0.8151 -0.2307 +47704TIP3 H154719 4.726 8.931 23.068 1.4040 -1.5448 1.6702 +47704TIP3 H254720 4.828 8.993 22.975 -0.2169 -0.0947 0.8094 +47705TIP3 OH254721 2.454 0.296 22.144 -0.5985 -0.0289 0.4943 +47705TIP3 H154722 2.426 0.208 22.120 0.5187 0.0985 -1.4637 +47705TIP3 H254723 2.549 0.293 22.140 -0.5119 1.0573 1.2735 +47706TIP3 OH254724 0.842 11.065 0.338 0.2572 -0.5012 0.7026 +47706TIP3 H154725 0.937 11.070 0.324 0.0665 -0.8627 -0.9659 +47706TIP3 H254726 0.805 11.114 0.265 -0.8509 -0.0757 1.5251 +47707TIP3 OH254727 3.205 4.551 3.330 -0.6706 -0.2428 0.1784 +47707TIP3 H154728 3.214 4.481 3.394 -2.5103 0.4722 1.2847 +47707TIP3 H254729 3.256 4.624 3.366 -0.6389 -0.2608 0.1709 +47708TIP3 OH254730 0.123 9.220 21.727 -0.0311 0.2996 -0.4490 +47708TIP3 H154731 0.085 9.227 21.815 3.8657 1.2054 1.4202 +47708TIP3 H254732 0.075 9.284 21.675 -1.0737 1.3110 1.6215 +47709TIP3 OH254733 5.080 2.267 1.303 -0.2081 -0.0422 -0.2679 +47709TIP3 H154734 5.073 2.181 1.346 -2.2283 1.3760 2.5658 +47709TIP3 H254735 5.174 2.278 1.287 0.7159 -1.0441 3.3720 +47710TIP3 OH254736 10.283 11.304 23.449 -0.3357 0.1785 -0.0540 +47710TIP3 H154737 10.200 11.321 23.492 -0.9248 -0.0831 -1.0594 +47710TIP3 H254738 10.342 11.372 23.481 -1.1870 0.9071 -0.0210 +47711TIP3 OH254739 2.517 9.887 21.040 -0.7261 -0.2527 -0.2860 +47711TIP3 H154740 2.497 9.980 21.034 0.0280 -0.1366 -1.1851 +47711TIP3 H254741 2.432 9.843 21.029 -0.9773 0.3071 -0.6109 +47712TIP3 OH254742 3.345 1.366 19.424 0.0855 -0.1235 -0.2649 +47712TIP3 H154743 3.320 1.433 19.487 -0.2041 -1.0426 0.6319 +47712TIP3 H254744 3.423 1.325 19.462 -0.6307 -1.3006 -0.0248 +47713TIP3 OH254745 5.910 0.169 2.976 -0.3219 0.0262 0.0773 +47713TIP3 H154746 5.936 0.162 2.884 0.5162 2.5111 0.0581 +47713TIP3 H254747 5.929 0.083 3.013 2.4554 -0.0818 -1.3365 +47714TIP3 OH254748 7.044 6.068 1.527 0.0959 0.2117 0.4540 +47714TIP3 H154749 6.962 6.038 1.566 0.1468 0.5646 0.8510 +47714TIP3 H254750 7.112 6.018 1.572 0.2002 1.0934 1.3235 +47715TIP3 OH254751 5.089 2.485 2.571 -0.8757 0.1842 -0.0732 +47715TIP3 H154752 5.100 2.410 2.630 -2.1961 0.4431 0.5402 +47715TIP3 H254753 5.000 2.476 2.538 -1.4197 2.0140 0.7992 +47716TIP3 OH254754 2.990 6.340 3.411 0.7843 -0.3553 -0.3661 +47716TIP3 H154755 3.002 6.420 3.361 0.0617 -0.1184 -0.1703 +47716TIP3 H254756 2.957 6.276 3.348 -3.5406 0.8561 0.3439 +47717TIP3 OH254757 4.847 0.258 1.384 -0.3549 -0.5649 -0.1775 +47717TIP3 H154758 4.883 0.265 1.472 0.8021 -1.1556 -0.5789 +47717TIP3 H254759 4.828 0.348 1.358 1.8368 -0.0988 -0.3304 +47718TIP3 OH254760 1.336 7.576 2.974 -0.3502 -0.1156 -0.6933 +47718TIP3 H154761 1.384 7.657 2.986 -0.0814 -0.5168 1.3033 +47718TIP3 H254762 1.373 7.537 2.894 -1.3691 2.2541 -2.4269 +47719TIP3 OH254763 9.609 4.705 0.090 0.3700 0.0487 -0.4973 +47719TIP3 H154764 9.665 4.759 0.034 -0.1835 0.2507 -0.8651 +47719TIP3 H254765 9.576 4.637 0.031 -0.5602 0.5141 -0.5290 +47720TIP3 OH254766 10.756 4.893 22.978 0.7438 0.0915 -0.1828 +47720TIP3 H154767 10.825 4.847 22.931 0.6806 -0.3795 0.1820 +47720TIP3 H254768 10.676 4.878 22.927 0.1259 -2.6599 1.4146 +47721TIP3 OH254769 8.284 10.593 1.514 0.1924 -0.4238 -0.6239 +47721TIP3 H154770 8.349 10.629 1.454 0.8142 -0.9011 -0.2486 +47721TIP3 H254771 8.201 10.602 1.468 0.4854 0.4439 -0.9970 +47722TIP3 OH254772 11.278 10.169 0.898 0.1440 0.2494 0.1522 +47722TIP3 H154773 11.240 10.105 0.838 -0.4074 0.5766 0.1472 +47722TIP3 H254774 11.281 10.124 0.983 -1.8366 0.7603 0.5441 +47723TIP3 OH254775 9.768 4.970 20.415 0.2346 0.0986 -0.0421 +47723TIP3 H154776 9.833 4.974 20.486 1.5073 -1.0030 -1.0800 +47723TIP3 H254777 9.792 4.891 20.366 -2.7052 -1.0987 0.2602 +47724TIP3 OH254778 9.654 9.094 2.002 -0.5254 0.4033 0.1394 +47724TIP3 H154779 9.637 9.056 1.916 -1.1977 -0.7747 0.7677 +47724TIP3 H254780 9.589 9.164 2.011 -0.0403 0.9533 -0.5558 +47725TIP3 OH254781 1.347 5.108 21.295 0.1770 0.0346 0.0038 +47725TIP3 H154782 1.276 5.059 21.253 0.0448 -1.0734 1.4237 +47725TIP3 H254783 1.306 5.149 21.372 0.7253 0.7396 -0.0676 +47726TIP3 OH254784 8.735 10.254 4.034 -0.0081 0.4364 -0.0589 +47726TIP3 H154785 8.746 10.299 3.950 -2.5599 0.5335 -0.4298 +47726TIP3 H254786 8.774 10.168 4.021 2.0993 1.3848 -0.3899 +47727TIP3 OH254787 4.165 9.820 23.401 -0.3672 0.1400 0.1908 +47727TIP3 H154788 4.194 9.757 23.467 -1.1051 -0.9751 -0.5113 +47727TIP3 H254789 4.070 9.823 23.411 -0.4816 0.0416 -0.7208 +47728TIP3 OH254790 9.332 5.456 20.861 0.2677 -0.6930 0.3872 +47728TIP3 H154791 9.288 5.483 20.780 -1.1738 -0.7085 1.1475 +47728TIP3 H254792 9.406 5.516 20.869 -1.6081 1.7024 0.8903 +47729TIP3 OH254793 11.207 2.999 0.530 -0.0562 0.1155 0.2668 +47729TIP3 H154794 11.138 3.050 0.488 0.5668 1.0783 0.3795 +47729TIP3 H254795 11.221 2.925 0.471 -0.5237 0.4180 -0.2379 +47730TIP3 OH254796 8.079 7.953 20.378 -0.4109 -0.3553 -0.0994 +47730TIP3 H154797 8.131 7.992 20.308 -1.0310 -1.8910 -1.4840 +47730TIP3 H254798 8.143 7.932 20.446 0.2515 0.8853 -0.3143 +47731TIP3 OH254799 8.907 6.049 3.490 -0.1290 -0.3642 -0.0536 +47731TIP3 H154800 8.933 6.114 3.554 -0.6303 2.7836 -2.7811 +47731TIP3 H254801 8.852 5.988 3.539 -0.5407 1.8508 2.4801 +47732TIP3 OH254802 11.390 1.452 1.306 0.2254 0.2912 -0.0772 +47732TIP3 H154803 11.386 1.543 1.338 1.2619 0.1743 0.4652 +47732TIP3 H254804 11.355 1.456 1.218 0.0425 1.1888 0.0210 +47733TIP3 OH254805 3.043 8.397 3.805 0.2280 0.5538 0.1281 +47733TIP3 H154806 2.982 8.394 3.878 -0.5036 -2.0264 -0.4888 +47733TIP3 H254807 3.103 8.325 3.820 0.2335 0.1414 -1.6406 +47734TIP3 OH254808 3.692 2.460 1.718 -0.1957 0.3598 0.3329 +47734TIP3 H154809 3.724 2.550 1.705 1.7170 -0.3301 -0.1263 +47734TIP3 H254810 3.753 2.423 1.782 0.4074 -1.2592 -1.1038 +47735TIP3 OH254811 6.160 7.443 1.960 -0.1660 0.1412 0.2558 +47735TIP3 H154812 6.085 7.455 1.901 0.3617 -0.1018 -0.4851 +47735TIP3 H254813 6.219 7.515 1.938 0.3696 -0.3805 -0.0541 +47736TIP3 OH254814 9.976 6.521 19.933 0.2334 0.5508 -0.0351 +47736TIP3 H154815 9.899 6.466 19.918 0.5833 -0.1168 0.5728 +47736TIP3 H254816 10.030 6.508 19.855 0.3666 -0.0593 0.1552 +47737TIP3 OH254817 6.287 6.413 0.973 -0.0222 -0.4048 -0.3633 +47737TIP3 H154818 6.317 6.358 1.046 2.4882 -0.9452 -1.6838 +47737TIP3 H254819 6.251 6.491 1.015 0.1744 -1.2405 1.4765 +47738TIP3 OH254820 8.948 10.080 3.838 0.2529 -0.3599 -0.3045 +47738TIP3 H154821 8.982 10.159 3.879 0.6006 -0.8305 0.3186 +47738TIP3 H254822 8.897 10.037 3.906 1.7323 -1.6996 -0.0057 +47739TIP3 OH254823 8.635 4.488 2.351 -0.1620 -0.5811 0.2629 +47739TIP3 H154824 8.720 4.531 2.340 0.7639 -2.6385 -1.2056 +47739TIP3 H254825 8.582 4.552 2.400 2.1002 0.8775 0.9639 +47740TIP3 OH254826 6.498 4.532 2.056 0.3579 0.5545 -0.3887 +47740TIP3 H154827 6.569 4.511 1.995 -0.4722 1.2378 -1.6598 +47740TIP3 H254828 6.463 4.615 2.023 -1.3884 -0.0520 -0.1607 +47741TIP3 OH254829 5.618 5.196 1.832 -0.0891 -0.4537 0.1848 +47741TIP3 H154830 5.610 5.201 1.927 0.6239 -1.9238 0.3407 +47741TIP3 H254831 5.571 5.273 1.800 1.0819 1.0012 1.7929 +47742TIP3 OH254832 5.206 5.104 23.293 0.5284 0.0644 0.1198 +47742TIP3 H154833 5.297 5.121 23.320 1.4159 -2.5969 -0.8323 +47742TIP3 H254834 5.157 5.100 23.375 1.4897 0.5225 0.7274 +47743TIP3 OH254835 7.457 6.882 20.624 -0.3349 0.4563 0.1077 +47743TIP3 H154836 7.500 6.877 20.538 -1.2196 1.1614 -0.4017 +47743TIP3 H254837 7.437 6.975 20.635 0.9181 0.5878 1.6934 +47744TIP3 OH254838 11.168 8.229 21.652 0.3306 -0.0788 -0.5208 +47744TIP3 H154839 11.221 8.274 21.719 2.8011 0.6865 -2.8094 +47744TIP3 H254840 11.218 8.150 21.632 -2.2929 -2.3243 1.0521 +47745TIP3 OH254841 0.928 8.310 21.275 -0.4763 -0.7523 0.3337 +47745TIP3 H154842 0.901 8.302 21.183 1.9624 0.8982 -0.6332 +47745TIP3 H254843 0.925 8.404 21.293 0.6240 -0.8943 1.4023 +47746TIP3 OH254844 1.231 7.544 21.262 0.2256 0.1320 0.1974 +47746TIP3 H154845 1.304 7.604 21.242 -0.9258 1.3899 -0.3754 +47746TIP3 H254846 1.274 7.463 21.288 1.8538 0.1641 -2.0593 +47747TIP3 OH254847 4.405 4.980 0.176 -0.7139 -0.0918 0.0862 +47747TIP3 H154848 4.311 4.997 0.173 -0.7097 -0.0297 0.2742 +47747TIP3 H254849 4.438 5.007 0.091 -0.7977 0.2988 0.1751 +47748TIP3 OH254850 9.162 8.267 0.462 -0.3869 -0.1416 -0.0965 +47748TIP3 H154851 9.229 8.334 0.469 -0.9004 0.3261 0.5014 +47748TIP3 H254852 9.090 8.309 0.416 -0.2198 -0.6919 -0.8817 +47749TIP3 OH254853 8.592 2.185 2.977 0.0480 0.8011 0.5651 +47749TIP3 H154854 8.655 2.168 2.907 -1.1581 1.0018 -0.6130 +47749TIP3 H254855 8.614 2.273 3.008 -0.7702 1.6341 -1.1022 +47750TIP3 OH254856 10.201 6.491 2.543 -0.3536 0.2711 0.1101 +47750TIP3 H154857 10.245 6.564 2.586 0.4022 -0.3345 0.3739 +47750TIP3 H254858 10.109 6.500 2.571 -0.0536 0.4327 1.1019 +47751TIP3 OH254859 8.951 3.488 3.823 0.2494 0.1709 -0.2179 +47751TIP3 H154860 9.045 3.473 3.829 0.1880 0.2274 1.0876 +47751TIP3 H254861 8.912 3.405 3.848 -0.0573 0.1134 -0.8669 +47752TIP3 OH254862 5.188 1.551 23.111 0.0728 0.3196 0.0300 +47752TIP3 H154863 5.218 1.508 23.190 0.3258 1.7239 0.7323 +47752TIP3 H254864 5.257 1.536 23.047 -0.1198 -0.7985 0.0725 +47753TIP3 OH254865 4.532 0.936 1.197 -0.2981 0.5413 0.1518 +47753TIP3 H154866 4.449 0.933 1.246 0.1072 1.2186 0.8886 +47753TIP3 H254867 4.505 0.943 1.105 -1.0788 3.2311 0.5239 +47754TIP3 OH254868 6.756 10.421 21.465 -0.0413 0.4513 0.7432 +47754TIP3 H154869 6.692 10.385 21.526 -0.9261 -0.1397 -0.4904 +47754TIP3 H254870 6.792 10.344 21.419 -1.3076 0.9901 -1.2930 +47755TIP3 OH254871 6.372 2.148 21.780 0.3716 0.0705 -0.2536 +47755TIP3 H154872 6.314 2.220 21.753 0.8305 0.5530 0.0298 +47755TIP3 H254873 6.374 2.154 21.875 -1.2561 -1.6309 -0.0520 +47756TIP3 OH254874 3.379 1.314 0.527 0.3775 0.1731 -0.0185 +47756TIP3 H154875 3.341 1.322 0.614 -0.7714 -0.5963 -0.4278 +47756TIP3 H254876 3.306 1.327 0.467 1.3008 1.5148 -0.9037 +47757TIP3 OH254877 1.732 6.999 21.606 0.1832 0.2575 0.1268 +47757TIP3 H154878 1.780 7.003 21.523 1.8255 0.3905 1.0520 +47757TIP3 H254879 1.722 7.091 21.632 0.1937 0.1920 0.3615 +47758TIP3 OH254880 3.340 7.596 0.419 -0.0930 -0.4037 -0.4164 +47758TIP3 H154881 3.320 7.601 0.513 -0.4855 1.8140 -0.5818 +47758TIP3 H254882 3.396 7.672 0.402 0.8337 -1.3579 -1.8065 +47759TIP3 OH254883 7.340 4.119 2.399 -0.3907 0.0764 -0.5144 +47759TIP3 H154884 7.310 4.181 2.465 -1.6252 -1.9853 0.9830 +47759TIP3 H254885 7.271 4.053 2.395 2.8393 -3.8817 1.6573 +47760TIP3 OH254886 11.195 3.322 22.715 -0.6381 0.2237 0.6737 +47760TIP3 H154887 11.275 3.284 22.679 -1.5308 -0.2120 -0.9745 +47760TIP3 H254888 11.223 3.369 22.793 1.4567 1.2949 -0.6399 +47761TIP3 OH254889 6.965 4.494 3.992 -0.0565 0.0958 0.3263 +47761TIP3 H154890 7.008 4.536 4.067 1.5852 0.3313 -0.6895 +47761TIP3 H254891 6.955 4.403 4.019 0.3894 0.2040 0.8946 +47762TIP3 OH254892 11.483 9.679 23.524 0.0940 0.0327 -0.3134 +47762TIP3 H154893 11.389 9.659 23.522 0.0946 0.0707 -1.1275 +47762TIP3 H254894 11.487 9.770 23.553 -0.0777 -0.1666 0.3630 +47763TIP3 OH254895 4.704 8.313 22.985 -0.0250 -0.8355 0.0920 +47763TIP3 H154896 4.632 8.251 22.990 -0.2963 -0.5262 0.0038 +47763TIP3 H254897 4.697 8.352 22.898 0.8034 -1.4784 -0.2847 +47764TIP3 OH254898 5.808 1.237 1.064 -0.6437 -0.5959 0.6761 +47764TIP3 H154899 5.780 1.179 1.135 0.3017 0.3516 1.8606 +47764TIP3 H254900 5.896 1.207 1.041 -0.6647 -0.4522 0.4001 +47765TIP3 OH254901 11.606 7.688 3.575 0.3155 0.0855 -0.1339 +47765TIP3 H154902 11.632 7.725 3.491 1.6395 -0.3288 0.0795 +47765TIP3 H254903 11.549 7.615 3.552 -0.4803 0.8373 -0.6164 +47766TIP3 OH254904 2.578 10.144 1.967 0.3475 0.3967 -0.0089 +47766TIP3 H154905 2.660 10.181 1.936 0.1657 -0.2088 -1.2622 +47766TIP3 H254906 2.560 10.191 2.048 0.3268 2.7503 -1.3047 +47767TIP3 OH254907 4.037 4.253 3.845 -0.0033 -0.2058 -0.6966 +47767TIP3 H154908 4.089 4.332 3.857 -1.9032 0.9095 0.7400 +47767TIP3 H254909 3.973 4.275 3.777 -0.1975 -0.6964 -0.6833 +47768TIP3 OH254910 7.854 2.349 0.197 0.0900 0.1661 0.4885 +47768TIP3 H154911 7.778 2.302 0.232 0.7168 -1.6440 -0.4652 +47768TIP3 H254912 7.821 2.392 0.118 0.1813 -1.3076 -0.4018 +47769TIP3 OH254913 8.154 8.741 1.070 0.4994 0.1858 0.3228 +47769TIP3 H154914 8.211 8.689 1.014 -1.1679 -0.7046 -0.6163 +47769TIP3 H254915 8.085 8.773 1.012 0.2109 1.5027 1.3484 +47770TIP3 OH254916 6.481 11.233 21.943 -0.2886 0.9346 0.2911 +47770TIP3 H154917 6.512 11.285 22.017 -1.0163 0.8043 0.6910 +47770TIP3 H254918 6.395 11.202 21.969 -0.8503 1.4512 -0.8785 +47771TIP3 OH254919 2.581 11.565 21.565 -0.0493 0.0406 0.4993 +47771TIP3 H154920 2.656 11.506 21.577 1.2203 1.5063 0.1381 +47771TIP3 H254921 2.591 11.598 21.475 -0.9667 0.4870 0.5485 +47772TIP3 OH254922 6.729 4.387 1.908 0.1819 0.6929 0.2596 +47772TIP3 H154923 6.731 4.346 1.821 0.5304 2.0948 -0.4228 +47772TIP3 H254924 6.821 4.394 1.933 0.0419 -0.9475 1.3868 +47773TIP3 OH254925 2.753 11.344 19.916 -0.6152 0.2154 -0.8770 +47773TIP3 H154926 2.743 11.436 19.943 1.1169 0.3478 -0.5370 +47773TIP3 H254927 2.670 11.303 19.938 -0.6225 1.1991 1.1430 +47774TIP3 OH254928 7.824 0.608 22.981 -0.0690 0.7373 0.2034 +47774TIP3 H154929 7.832 0.612 22.886 2.6203 0.8377 0.3469 +47774TIP3 H254930 7.749 0.551 22.997 -1.6452 2.0523 -1.9352 +47775TIP3 OH254931 3.025 10.706 0.466 -0.0348 0.3128 0.5792 +47775TIP3 H154932 3.008 10.800 0.471 -1.7270 -0.0323 2.6803 +47775TIP3 H254933 3.120 10.699 0.474 0.2660 1.8707 -0.9351 +47776TIP3 OH254934 7.849 3.553 22.588 0.6483 0.5426 0.1545 +47776TIP3 H154935 7.824 3.629 22.535 -0.0878 -0.0364 -0.3500 +47776TIP3 H254936 7.898 3.590 22.661 0.0628 1.5304 0.0654 +47777TIP3 OH254937 9.567 5.790 23.043 -0.2931 -0.1563 -0.1818 +47777TIP3 H154938 9.560 5.815 23.135 -0.0324 -0.8009 0.0223 +47777TIP3 H254939 9.608 5.865 23.000 0.2910 -0.1521 0.3713 +47778TIP3 OH254940 10.347 10.704 23.451 -0.1600 0.0647 0.0644 +47778TIP3 H154941 10.362 10.612 23.430 -1.3008 0.1360 -1.1707 +47778TIP3 H254942 10.316 10.743 23.369 -0.7093 1.3186 0.8342 +47779TIP3 OH254943 4.536 3.289 2.372 0.0456 0.1203 0.3971 +47779TIP3 H154944 4.458 3.288 2.427 -0.2209 -2.3557 0.0954 +47779TIP3 H254945 4.605 3.252 2.428 0.7660 1.3066 0.3211 +47780TIP3 OH254946 4.910 8.075 22.943 0.0074 -0.3958 0.7411 +47780TIP3 H154947 4.904 8.046 23.034 0.9761 -1.0529 0.6118 +47780TIP3 H254948 4.893 8.169 22.947 1.1257 -0.2021 1.7715 +47781TIP3 OH254949 2.118 6.771 1.477 -0.1732 0.4479 -0.0529 +47781TIP3 H154950 2.186 6.766 1.543 0.9134 -0.8747 -1.2183 +47781TIP3 H254951 2.158 6.820 1.405 -0.3563 -0.5073 -0.8237 +47782TIP3 OH254952 3.604 6.411 3.625 -0.1613 0.0731 -0.0353 +47782TIP3 H154953 3.694 6.383 3.608 -0.3928 0.0133 -1.1948 +47782TIP3 H254954 3.608 6.453 3.711 0.4162 -2.5842 1.3401 +47783TIP3 OH254955 9.261 5.629 19.840 -0.7247 0.0994 0.7945 +47783TIP3 H154956 9.347 5.671 19.843 -1.1840 1.0210 1.5619 +47783TIP3 H254957 9.213 5.677 19.772 -1.8218 2.0284 2.8159 +47784TIP3 OH254958 8.947 4.077 22.127 0.0643 -0.0212 0.1491 +47784TIP3 H154959 8.977 4.164 22.099 0.9931 0.5946 2.7331 +47784TIP3 H254960 8.970 4.019 22.055 3.4846 1.1712 0.0904 +47785TIP3 OH254961 7.942 9.126 22.293 -0.3605 -0.0783 0.0437 +47785TIP3 H154962 7.851 9.152 22.304 -0.7828 -0.8171 -1.3551 +47785TIP3 H254963 7.981 9.133 22.380 -2.0989 -0.9958 0.9389 +47786TIP3 OH254964 4.609 3.248 1.711 -0.1624 0.1132 -0.1568 +47786TIP3 H154965 4.544 3.313 1.740 1.1304 1.4934 -0.2281 +47786TIP3 H254966 4.661 3.230 1.789 0.4087 0.3086 -0.4835 +47787TIP3 OH254967 0.950 2.071 2.015 -0.4177 -1.0786 0.0196 +47787TIP3 H154968 1.023 2.106 2.066 -1.6690 0.5747 0.7575 +47787TIP3 H254969 0.946 1.978 2.040 -0.1127 -0.6285 1.8607 +47788TIP3 OH254970 9.098 4.863 20.566 0.4520 -0.0548 0.3819 +47788TIP3 H154971 9.142 4.870 20.481 0.5299 -0.5028 0.3812 +47788TIP3 H254972 9.028 4.928 20.562 -1.0064 -1.5761 -0.9456 +47789TIP3 OH254973 3.732 4.389 22.055 0.1520 -0.3748 0.4482 +47789TIP3 H154974 3.722 4.482 22.074 0.5250 -0.4179 0.8815 +47789TIP3 H254975 3.676 4.373 21.979 1.7104 0.6683 -0.9950 +47790TIP3 OH254976 9.333 5.157 1.507 0.3378 -0.0324 -0.6088 +47790TIP3 H154977 9.259 5.116 1.461 -0.1608 0.0436 0.1201 +47790TIP3 H254978 9.295 5.232 1.551 0.4287 -1.1145 1.4087 +47791TIP3 OH254979 5.646 10.243 0.480 0.0685 -0.2601 -0.5728 +47791TIP3 H154980 5.662 10.150 0.496 -1.2634 -0.7616 -1.9248 +47791TIP3 H254981 5.691 10.288 0.551 -0.9592 -2.0369 1.2953 +47792TIP3 OH254982 1.917 0.795 3.590 0.1133 -0.0057 0.4686 +47792TIP3 H154983 1.885 0.758 3.672 1.3814 0.6886 1.3141 +47792TIP3 H254984 1.974 0.728 3.553 0.0627 -0.0619 0.4931 +47793TIP3 OH254985 8.870 5.530 20.931 -0.0868 -0.6762 -0.2216 +47793TIP3 H154986 8.848 5.585 20.855 1.0320 1.5397 0.9601 +47793TIP3 H254987 8.964 5.540 20.941 0.0972 -2.6186 0.2492 +47794TIP3 OH254988 1.682 3.242 21.376 0.1531 0.1178 0.4418 +47794TIP3 H154989 1.596 3.277 21.350 0.0943 0.7336 1.4179 +47794TIP3 H254990 1.684 3.154 21.339 -1.9924 -0.9164 2.4816 +47795TIP3 OH254991 2.793 6.986 21.813 0.8862 0.0269 0.4008 +47795TIP3 H154992 2.765 7.025 21.730 -2.5541 -2.9622 -0.0985 +47795TIP3 H254993 2.715 6.941 21.845 2.3398 0.2589 4.8731 +47796TIP3 OH254994 7.324 1.925 0.458 -0.3820 -0.3579 -0.3506 +47796TIP3 H154995 7.338 1.839 0.497 -0.2781 -0.0867 0.2332 +47796TIP3 H254996 7.387 1.982 0.503 0.7208 -0.2867 -1.8925 +47797TIP3 OH254997 2.598 9.250 2.054 -0.1124 -0.1618 -0.6761 +47797TIP3 H154998 2.610 9.191 2.128 -1.2017 -0.2764 -0.5726 +47797TIP3 H254999 2.574 9.334 2.095 0.3105 0.0541 -0.8658 +47798TIP3 OH255000 10.935 8.540 22.694 0.1969 0.5943 0.1131 +47798TIP3 H155001 10.988 8.461 22.705 0.2886 0.8434 1.7116 +47798TIP3 H255002 10.982 8.592 22.628 0.9330 -0.0287 0.1386 +47799TIP3 OH255003 0.867 8.526 1.924 0.3144 -0.2795 0.1267 +47799TIP3 H155004 0.859 8.602 1.867 -1.6965 0.3474 1.1127 +47799TIP3 H255005 0.907 8.560 2.004 0.1030 -0.4217 0.2949 +47800TIP3 OH255006 8.031 1.254 4.040 -0.2616 0.2539 0.6351 +47800TIP3 H155007 8.106 1.281 3.988 -0.9299 -0.7260 -0.9170 +47800TIP3 H255008 8.064 1.182 4.094 0.4133 1.2122 1.5283 +47801TIP3 OH255009 5.053 10.878 19.569 -0.5686 0.1391 0.0101 +47801TIP3 H155010 4.962 10.873 19.540 -1.1449 0.1541 1.6879 +47801TIP3 H255011 5.087 10.789 19.560 -0.4853 0.2947 -1.3631 +47802TIP3 OH255012 5.640 8.611 3.851 0.5680 -0.3820 0.0905 +47802TIP3 H155013 5.681 8.585 3.769 1.1313 -1.8214 0.7798 +47802TIP3 H255014 5.641 8.531 3.904 -0.2097 0.3916 1.3187 +47803TIP3 OH255015 0.595 6.521 2.586 0.1255 0.3477 -0.2065 +47803TIP3 H155016 0.525 6.540 2.524 0.1277 -1.6662 -0.8778 +47803TIP3 H255017 0.552 6.481 2.661 0.3742 0.8081 0.1943 +47804TIP3 OH255018 9.683 1.925 19.731 -0.0784 -0.6843 0.7828 +47804TIP3 H155019 9.621 1.914 19.659 -0.0946 1.1398 0.4795 +47804TIP3 H255020 9.768 1.901 19.693 0.0520 1.0909 -0.1551 +47805TIP3 OH255021 6.278 6.418 22.193 -0.1248 -0.4796 -0.7614 +47805TIP3 H155022 6.279 6.468 22.275 -2.1443 0.0209 -0.9932 +47805TIP3 H255023 6.353 6.359 22.201 -0.0798 -0.2440 1.3175 +47806TIP3 OH255024 9.598 3.494 23.357 -0.2184 -0.1797 -0.0887 +47806TIP3 H155025 9.505 3.493 23.335 0.0336 1.3509 -1.3841 +47806TIP3 H255026 9.636 3.561 23.300 1.2014 1.1985 2.3175 +47807TIP3 OH255027 0.254 3.888 19.340 0.6697 -0.1360 -0.3272 +47807TIP3 H155028 0.294 3.908 19.255 0.7262 -1.0178 -0.5218 +47807TIP3 H255029 0.273 3.795 19.354 0.2468 -0.1167 0.4306 +47808TIP3 OH255030 4.919 5.998 3.379 0.2640 -0.2431 -0.2138 +47808TIP3 H155031 4.874 6.007 3.463 -0.5225 -1.4527 -0.4808 +47808TIP3 H255032 4.927 5.903 3.366 -0.8093 -0.1290 -2.1020 +47809TIP3 OH255033 3.877 8.913 3.373 -0.0761 0.3187 0.4301 +47809TIP3 H155034 3.951 8.884 3.426 0.4867 -0.8222 -0.9199 +47809TIP3 H255035 3.802 8.869 3.411 0.5236 -1.6363 -0.5207 +47810TIP3 OH255036 8.912 1.543 2.031 -0.2807 0.5306 -0.6012 +47810TIP3 H155037 8.981 1.587 1.981 -2.1568 2.0580 -1.9991 +47810TIP3 H255038 8.870 1.484 1.969 -0.2818 -0.3578 0.2196 +47811TIP3 OH255039 2.043 3.418 19.590 0.1794 -0.2339 -0.1051 +47811TIP3 H155040 2.080 3.470 19.662 1.3396 -2.2797 0.8866 +47811TIP3 H255041 1.953 3.400 19.617 0.0020 0.6386 -0.1038 +47812TIP3 OH255042 1.284 4.215 22.631 -0.2634 0.1736 0.0680 +47812TIP3 H155043 1.342 4.154 22.676 -0.1766 0.5824 0.5173 +47812TIP3 H255044 1.211 4.228 22.692 1.5058 3.4400 1.7161 +47813TIP3 OH255045 4.053 0.132 22.481 -0.6660 -0.3677 -0.3164 +47813TIP3 H155046 4.069 0.215 22.436 -1.1497 0.0537 0.2834 +47813TIP3 H255047 3.958 0.121 22.478 -0.4851 -2.1695 -2.6245 +47814TIP3 OH255048 9.585 11.240 21.632 0.2748 -0.3167 -0.6598 +47814TIP3 H155049 9.576 11.170 21.697 -1.5481 -0.4138 -0.9825 +47814TIP3 H255050 9.677 11.266 21.639 0.5661 -1.5395 0.6949 +47815TIP3 OH255051 9.360 7.001 22.311 -0.1364 -0.3240 0.2999 +47815TIP3 H155052 9.332 6.918 22.272 1.3807 0.0255 -1.7020 +47815TIP3 H255053 9.279 7.048 22.330 -1.0134 -2.1043 1.1828 +47816TIP3 OH255054 10.937 4.374 20.340 -0.0318 -0.0041 0.5490 +47816TIP3 H155055 10.862 4.410 20.386 0.8208 1.6155 0.7423 +47816TIP3 H255056 10.902 4.301 20.290 -2.0131 1.5344 -0.4359 +47817TIP3 OH255057 7.052 9.774 2.480 -0.4587 -0.2023 0.1593 +47817TIP3 H155058 6.968 9.789 2.436 -0.2198 -1.3618 -0.7750 +47817TIP3 H255059 7.118 9.810 2.420 -0.3020 1.3629 1.2236 +47818TIP3 OH255060 3.451 7.514 21.710 -0.1756 -0.6137 0.7566 +47818TIP3 H155061 3.467 7.459 21.787 -0.4175 -3.0162 -0.8013 +47818TIP3 H255062 3.498 7.470 21.639 0.1908 1.6190 -0.4755 +47819TIP3 OH255063 11.522 10.876 19.920 0.6174 -0.0184 0.0775 +47819TIP3 H155064 11.551 10.958 19.881 -0.6693 0.9247 1.0286 +47819TIP3 H255065 11.430 10.868 19.896 1.0324 -1.9449 -1.1971 +47820TIP3 OH255066 0.170 5.216 20.965 0.2481 0.6119 -0.7887 +47820TIP3 H155067 0.116 5.277 21.015 0.8098 0.1499 0.4183 +47820TIP3 H255068 0.192 5.147 21.027 2.2715 0.8169 -1.2025 +47821TIP3 OH255069 5.739 6.068 21.860 -0.2637 -0.2731 0.5509 +47821TIP3 H155070 5.671 6.058 21.794 -2.5624 -1.1469 2.8750 +47821TIP3 H255071 5.760 6.162 21.860 0.7245 -0.4161 -2.1479 +47822TIP3 OH255072 7.151 6.786 2.754 -0.6921 0.6047 0.3486 +47822TIP3 H155073 7.193 6.792 2.839 0.3716 -0.0169 -0.1041 +47822TIP3 H255074 7.126 6.693 2.746 -2.2378 0.9679 0.6299 +47823TIP3 OH255075 2.968 5.741 19.918 -0.2803 0.1142 0.0631 +47823TIP3 H155076 3.016 5.687 19.982 -1.1659 -0.1418 0.5235 +47823TIP3 H255077 3.003 5.829 19.931 -0.1343 -0.0179 0.5980 +47824TIP3 OH255078 9.312 11.179 0.020 0.7221 -0.1373 -0.6967 +47824TIP3 H155079 9.392 11.220 0.052 -0.1477 1.8321 -0.8672 +47824TIP3 H255080 9.255 11.174 0.097 0.9269 -1.4009 -0.6045 +47825TIP3 OH255081 10.979 6.363 3.695 0.4211 -0.1401 0.0801 +47825TIP3 H155082 10.975 6.451 3.657 -2.1223 0.1876 0.9199 +47825TIP3 H255083 11.031 6.374 3.774 0.6561 0.4737 -0.1520 +47826TIP3 OH255084 6.941 7.709 21.200 0.7595 -0.2380 0.2122 +47826TIP3 H155085 7.006 7.681 21.264 2.7506 -0.9547 -1.9832 +47826TIP3 H255086 6.931 7.634 21.141 0.3682 0.9775 -1.3450 +47827TIP3 OH255087 3.860 3.852 1.165 -0.3153 0.0571 -0.9433 +47827TIP3 H155088 3.818 3.932 1.194 1.7258 0.9882 -0.3657 +47827TIP3 H255089 3.881 3.805 1.246 -3.6875 -2.3660 -1.3011 +47828TIP3 OH255090 2.890 2.156 0.259 0.4449 0.4061 -0.0156 +47828TIP3 H155091 2.848 2.195 0.182 -0.3892 1.4357 0.9288 +47828TIP3 H255092 2.967 2.211 0.275 0.6590 0.1480 -0.1577 +47829TIP3 OH255093 11.298 10.431 21.718 -0.7243 -0.3261 -0.0000 +47829TIP3 H155094 11.366 10.423 21.784 -0.8853 -0.6020 0.1335 +47829TIP3 H255095 11.323 10.507 21.665 -0.5766 -0.1301 0.3549 +47830TIP3 OH255096 8.650 11.562 22.406 0.0094 -0.4432 -0.0048 +47830TIP3 H155097 8.586 11.502 22.443 -0.4842 0.4846 0.6655 +47830TIP3 H255098 8.610 11.594 22.325 -0.5420 0.3835 0.5758 +47831TIP3 OH255099 7.829 9.401 23.368 0.0190 -0.3008 -0.1648 +47831TIP3 H155100 7.831 9.367 23.457 0.0223 0.6079 0.1799 +47831TIP3 H255101 7.907 9.454 23.360 0.0200 -0.3736 -0.7171 +47832TIP3 OH255102 10.064 5.684 22.159 -0.4617 -0.1028 0.4844 +47832TIP3 H155103 10.091 5.666 22.249 -0.4532 -0.7725 0.3507 +47832TIP3 H255104 9.978 5.644 22.151 -0.4872 0.0062 0.2072 +47833TIP3 OH255105 0.466 8.960 1.995 0.1808 -0.4126 -0.0810 +47833TIP3 H155106 0.381 8.952 2.038 0.4627 -1.7167 0.2649 +47833TIP3 H255107 0.444 8.974 1.902 -0.3978 -0.3713 0.0555 +47834TIP3 OH255108 1.526 3.782 2.002 0.5308 0.2521 -0.0231 +47834TIP3 H155109 1.567 3.760 1.919 1.0426 3.4654 -0.7882 +47834TIP3 H255110 1.451 3.836 1.978 0.5193 1.0122 1.5557 +47835TIP3 OH255111 6.532 0.759 3.444 0.0523 0.0093 -0.2983 +47835TIP3 H155112 6.472 0.750 3.517 -0.8959 -0.3456 -1.1036 +47835TIP3 H255113 6.492 0.709 3.373 1.7282 -0.9805 -0.6081 +47836TIP3 OH255114 11.069 5.061 3.280 -0.3787 -0.4102 0.1856 +47836TIP3 H155115 10.994 5.007 3.307 -0.9878 1.7457 3.2474 +47836TIP3 H255116 11.030 5.144 3.251 0.6074 -1.0519 -3.5666 +47837TIP3 OH255117 0.072 1.477 23.054 0.0404 0.1996 -0.2188 +47837TIP3 H155118 0.022 1.521 22.986 0.0801 1.8033 0.7399 +47837TIP3 H255119 0.040 1.515 23.136 1.5565 -0.0582 0.5281 +47838TIP3 OH255120 4.900 4.624 2.072 -0.5892 0.6489 -0.6455 +47838TIP3 H155121 4.934 4.536 2.057 1.4469 1.6565 -2.4918 +47838TIP3 H255122 4.934 4.649 2.158 -0.6989 -0.1419 -0.3645 +47839TIP3 OH255123 10.584 1.564 1.546 -0.4916 -0.1592 -0.2613 +47839TIP3 H155124 10.644 1.502 1.504 -0.4953 -0.5605 0.3115 +47839TIP3 H255125 10.515 1.509 1.582 1.4820 -0.3591 3.7570 +47840TIP3 OH255126 5.918 5.523 21.257 0.4475 -0.4128 -0.2887 +47840TIP3 H155127 6.003 5.552 21.290 1.0480 -2.0412 -0.3296 +47840TIP3 H255128 5.885 5.464 21.325 -1.6806 1.8043 0.7597 +47841TIP3 OH255129 3.495 1.197 21.448 -0.0440 0.2613 -0.3610 +47841TIP3 H155130 3.521 1.278 21.492 -1.6873 0.3565 0.5059 +47841TIP3 H255131 3.458 1.143 21.517 -0.1594 -0.7161 -1.1653 +47842TIP3 OH255132 4.405 8.861 21.371 -0.1078 0.4608 0.0804 +47842TIP3 H155133 4.417 8.855 21.276 0.3672 -0.6933 0.1907 +47842TIP3 H255134 4.394 8.770 21.399 0.2999 0.7428 1.2014 +47843TIP3 OH255135 8.358 9.890 3.078 -0.1579 0.5081 -0.6220 +47843TIP3 H155136 8.432 9.928 3.125 -0.9965 0.1030 1.1608 +47843TIP3 H255137 8.286 9.895 3.141 -0.8301 -2.0619 -1.0716 +47844TIP3 OH255138 7.848 1.029 0.286 0.0223 0.1708 0.4771 +47844TIP3 H155139 7.825 0.936 0.288 0.4294 0.0647 2.9909 +47844TIP3 H255140 7.775 1.071 0.241 -0.6592 -1.2160 0.2281 +47845TIP3 OH255141 8.602 11.123 2.331 0.1434 -0.4047 0.5420 +47845TIP3 H155142 8.622 11.181 2.404 -0.9836 0.4901 0.1857 +47845TIP3 H255143 8.518 11.156 2.297 0.1709 -1.3870 -0.5503 +47846TIP3 OH255144 2.293 3.435 0.967 0.4208 0.0243 -0.5275 +47846TIP3 H155145 2.209 3.479 0.975 -0.0282 -0.5788 -1.7141 +47846TIP3 H255146 2.331 3.472 0.887 1.0418 -0.1017 -0.2965 +47847TIP3 OH255147 4.578 4.346 14.366 0.6181 0.5265 0.1675 +47847TIP3 H155148 4.537 4.385 14.444 -0.9376 -0.7123 0.0181 +47847TIP3 H255149 4.635 4.278 14.400 -0.0141 0.0275 0.2582 +47848TIP3 OH255150 10.811 10.344 0.002 -0.0951 -0.4261 -0.5455 +47848TIP3 H155151 10.807 10.369 0.094 0.8179 -0.9793 -0.3405 +47848TIP3 H255152 10.786 10.423 -0.046 2.5227 0.8975 0.0883 +47849TIP3 OH255153 1.795 6.245 22.489 -0.4122 -0.0867 0.1572 +47849TIP3 H155154 1.868 6.211 22.541 -0.2521 0.2115 0.1327 +47849TIP3 H255155 1.828 6.245 22.399 -0.6422 -0.4783 0.0676 +47850TIP3 OH255156 4.025 8.565 3.331 -0.2717 -0.1986 0.3459 +47850TIP3 H155157 4.024 8.496 3.398 0.3728 -0.1903 0.3718 +47850TIP3 H255158 4.040 8.645 3.380 -0.8090 -0.0603 0.2913 +47851TIP3 OH255159 0.813 7.865 2.346 0.5517 -0.0088 -0.1138 +47851TIP3 H155160 0.860 7.818 2.415 -1.3752 -2.5093 -0.3327 +47851TIP3 H255161 0.721 7.860 2.373 -0.0806 0.4329 -2.0351 +47852TIP3 OH255162 6.786 5.309 2.806 0.1758 0.2752 0.5610 +47852TIP3 H155163 6.741 5.386 2.839 1.4195 1.3462 -0.1317 +47852TIP3 H255164 6.795 5.251 2.882 -2.3527 -0.0211 0.6925 +47853TIP3 OH255165 9.850 4.697 2.327 -0.2250 0.2696 -1.0544 +47853TIP3 H155166 9.943 4.712 2.341 0.0077 -1.7047 -0.0872 +47853TIP3 H255167 9.846 4.638 2.252 -0.5317 -1.0851 -0.0164 +47854TIP3 OH255168 9.574 3.980 23.354 -0.1236 0.3199 -0.2419 +47854TIP3 H155169 9.605 4.064 23.321 -1.0491 0.4737 -0.7296 +47854TIP3 H255170 9.603 3.916 23.289 -1.4895 0.5604 -1.1236 +47855TIP3 OH255171 5.400 1.328 21.260 0.2583 -0.0515 -0.0380 +47855TIP3 H155172 5.325 1.383 21.238 0.2271 -0.2560 -0.4512 +47855TIP3 H255173 5.401 1.325 21.355 0.7206 1.3086 0.0218 +47856TIP3 OH255174 4.317 7.703 1.067 -0.3404 -0.4924 0.4112 +47856TIP3 H155175 4.254 7.665 1.006 -1.2880 2.2773 -0.4792 +47856TIP3 H255176 4.403 7.686 1.028 -0.8532 0.0295 -0.9807 +47857TIP3 OH255177 5.612 3.474 22.931 -0.3515 0.1424 0.6155 +47857TIP3 H155178 5.694 3.522 22.917 -0.6747 0.6038 0.2648 +47857TIP3 H255179 5.611 3.407 22.863 -0.3263 0.2217 0.5364 +47858TIP3 OH255180 8.645 5.400 21.019 -0.3266 -0.2133 0.3911 +47858TIP3 H155181 8.656 5.306 21.034 -0.3863 -0.3108 -0.1270 +47858TIP3 H255182 8.732 5.430 20.992 -0.1056 0.0507 1.3867 +47859TIP3 OH255183 0.606 3.207 19.033 -0.1116 0.0945 0.3452 +47859TIP3 H155184 0.540 3.162 18.979 1.9447 -2.5247 -0.1878 +47859TIP3 H255185 0.665 3.247 18.970 -0.6117 1.6327 0.8074 +47860TIP3 OH255186 6.633 10.375 2.687 0.3416 0.1734 -0.0021 +47860TIP3 H155187 6.678 10.430 2.622 0.2734 -0.0747 -0.2615 +47860TIP3 H255188 6.541 10.401 2.681 -0.0794 -1.5466 -1.7528 +47861TIP3 OH255189 3.279 1.707 22.062 0.0744 0.0083 0.0795 +47861TIP3 H155190 3.228 1.786 22.080 1.7538 1.2802 -0.5261 +47861TIP3 H255191 3.348 1.708 22.129 0.8415 -0.2456 -0.6936 +47862TIP3 OH255192 3.422 5.136 3.601 -0.4814 0.3405 0.0582 +47862TIP3 H155193 3.336 5.177 3.595 -0.4890 0.2387 -0.7173 +47862TIP3 H255194 3.450 5.126 3.509 -0.8453 -2.1331 0.1511 +47863TIP3 OH255195 2.837 11.212 21.375 0.1816 0.1555 -0.7552 +47863TIP3 H155196 2.750 11.181 21.399 0.3465 0.1323 -0.1492 +47863TIP3 H255197 2.846 11.193 21.282 0.2473 -1.5517 -0.4192 +47864TIP3 OH255198 2.563 1.801 23.313 -0.5630 0.3060 -0.5433 +47864TIP3 H155199 2.484 1.788 23.259 -2.4629 0.8546 1.9181 +47864TIP3 H255200 2.599 1.713 23.325 -0.2547 0.1393 -2.3785 +47865TIP3 OH255201 3.364 5.867 0.434 0.0190 0.1937 0.1634 +47865TIP3 H155202 3.401 5.790 0.476 0.6411 -0.3616 -1.3537 +47865TIP3 H255203 3.294 5.833 0.378 -0.8267 0.9240 0.7496 +47866TIP3 OH255204 10.105 9.287 1.696 -0.1260 -0.0883 0.1736 +47866TIP3 H155205 10.097 9.203 1.741 1.2226 -0.1481 0.3305 +47866TIP3 H255206 10.048 9.278 1.620 -1.3266 -0.5071 1.0873 +47867TIP3 OH255207 8.090 8.763 3.219 -0.6014 -0.0955 0.4084 +47867TIP3 H155208 8.024 8.729 3.158 0.2968 0.2961 -0.8271 +47867TIP3 H255209 8.167 8.709 3.201 0.7789 2.2703 -1.3821 +47868TIP3 OH255210 10.353 0.124 2.283 -0.8090 0.5785 -0.5592 +47868TIP3 H155211 10.322 0.108 2.194 0.0761 0.4346 -0.8502 +47868TIP3 H255212 10.311 0.056 2.336 -1.6677 0.9192 -0.7835 +47869TIP3 OH255213 5.358 9.445 2.504 -0.6591 0.2755 0.4287 +47869TIP3 H155214 5.392 9.507 2.439 -1.6392 0.4782 0.0970 +47869TIP3 H255215 5.392 9.360 2.477 -0.2487 0.4972 0.2328 +47870TIP3 OH255216 0.152 6.793 0.344 -0.4006 0.3287 0.2664 +47870TIP3 H155217 0.145 6.729 0.415 -1.8011 1.3010 1.0464 +47870TIP3 H255218 0.231 6.767 0.297 -0.6482 -1.6748 0.8452 +47871TIP3 OH255219 6.812 5.437 4.074 0.0599 0.3764 -0.1263 +47871TIP3 H155220 6.856 5.387 4.004 0.7038 1.1189 -0.2698 +47871TIP3 H255221 6.754 5.373 4.116 2.4989 -1.1374 1.1781 +47872TIP3 OH255222 6.354 5.378 2.807 -0.0898 0.5292 0.4824 +47872TIP3 H155223 6.330 5.456 2.757 -0.6771 0.2518 0.3246 +47872TIP3 H255224 6.297 5.309 2.774 -1.0849 0.5311 2.1029 +47873TIP3 OH255225 11.402 8.392 0.609 -0.3430 0.3235 -0.5275 +47873TIP3 H155226 11.328 8.420 0.662 -0.8101 1.0474 -1.5417 +47873TIP3 H255227 11.437 8.473 0.572 1.6321 0.1392 0.7614 +47874TIP3 OH255228 1.910 6.770 2.679 -0.0338 0.2914 -0.0317 +47874TIP3 H155229 1.958 6.816 2.610 -0.4106 1.9965 0.7802 +47874TIP3 H255230 1.947 6.805 2.760 0.7836 -2.0765 0.6811 +47875TIP3 OH255231 8.004 7.114 0.027 0.2456 0.4799 0.3319 +47875TIP3 H155232 7.950 7.168 0.085 -1.1792 1.1517 -1.4860 +47875TIP3 H255233 8.016 7.169 -0.051 -1.3402 -1.8129 -1.6545 +47876TIP3 OH255234 7.743 9.981 23.538 -0.5108 -0.3158 -0.1011 +47876TIP3 H155235 7.679 9.913 23.558 1.2774 -1.5202 1.9441 +47876TIP3 H255236 7.825 9.949 23.576 0.1827 3.5259 2.2002 +47877TIP3 OH255237 6.630 7.142 21.421 -0.4514 -0.6028 -0.0648 +47877TIP3 H155238 6.698 7.189 21.372 0.1970 -3.4072 -2.1374 +47877TIP3 H255239 6.673 7.117 21.502 0.4810 -0.9004 -0.6309 +47878TIP3 OH255240 1.582 4.006 3.712 -0.4831 -0.5712 -0.8122 +47878TIP3 H155241 1.533 4.030 3.791 0.6345 -0.7547 -0.0359 +47878TIP3 H255242 1.561 3.914 3.697 -0.0110 -0.7907 -0.1855 +47879TIP3 OH255243 2.304 1.195 2.991 0.0524 -0.1815 -0.9813 +47879TIP3 H155244 2.356 1.142 3.052 0.6737 -0.3484 -1.6422 +47879TIP3 H255245 2.216 1.194 3.028 0.6928 0.9295 0.7136 +47880TIP3 OH255246 7.370 8.724 0.517 0.0872 0.6390 -0.6940 +47880TIP3 H155247 7.310 8.789 0.479 -0.2491 -0.6983 -2.6154 +47880TIP3 H255248 7.454 8.745 0.476 -0.2201 -0.6546 -2.0668 +47881TIP3 OH255249 8.625 1.631 1.737 -0.3853 -0.8269 -0.0078 +47881TIP3 H155250 8.587 1.544 1.727 -0.1519 -1.2076 2.0176 +47881TIP3 H255251 8.640 1.640 1.831 -1.0271 1.6716 -0.0837 +47882TIP3 OH255252 8.075 7.688 2.968 -0.4076 -0.3774 0.1178 +47882TIP3 H155253 7.979 7.690 2.975 -0.5108 -1.0302 -0.8885 +47882TIP3 H255254 8.103 7.643 3.048 -0.9589 -0.3743 0.3205 +47883TIP3 OH255255 7.853 4.203 1.699 -0.3833 -0.0364 0.5504 +47883TIP3 H155256 7.869 4.240 1.612 -0.1027 -0.9132 0.2228 +47883TIP3 H255257 7.939 4.170 1.727 -0.8165 -1.2733 0.4379 +47884TIP3 OH255258 0.218 3.197 22.932 0.2109 -0.3981 0.6624 +47884TIP3 H155259 0.226 3.173 22.840 0.2066 0.7762 0.3312 +47884TIP3 H255260 0.280 3.141 22.977 1.1755 -0.0976 -0.2348 +47885TIP3 OH255261 2.116 8.162 3.257 -0.3929 0.2829 -0.3808 +47885TIP3 H155262 2.185 8.166 3.191 0.3898 -1.2206 0.2853 +47885TIP3 H255263 2.086 8.071 3.255 -1.4986 0.6165 0.2030 +47886TIP3 OH255264 3.367 1.073 21.678 0.1583 0.3325 -0.3388 +47886TIP3 H155265 3.274 1.074 21.700 0.0130 1.9907 -0.8944 +47886TIP3 H255266 3.412 1.083 21.763 -0.1245 -1.2802 0.0177 +47887TIP3 OH255267 10.911 1.680 1.381 -0.4537 -0.1893 0.1463 +47887TIP3 H155268 10.975 1.750 1.394 0.3960 -0.7354 -0.8964 +47887TIP3 H255269 10.848 1.716 1.320 -0.6520 0.0508 0.4916 +47888TIP3 OH255270 9.008 7.804 20.842 -0.3310 -0.0383 0.2745 +47888TIP3 H155271 8.985 7.804 20.935 0.7868 1.0585 0.5787 +47888TIP3 H255272 8.983 7.892 20.811 1.9805 0.6710 0.2757 +47889TIP3 OH255273 6.508 0.055 1.659 0.4988 -0.5000 0.4836 +47889TIP3 H155274 6.446 0.045 1.587 -0.7145 0.6021 1.3244 +47889TIP3 H255275 6.473 -0.001 1.729 0.9046 -0.5000 0.6924 +47890TIP3 OH255276 2.349 5.394 1.986 -0.2756 0.0248 -0.6688 +47890TIP3 H155277 2.327 5.305 2.013 -0.8353 -0.2392 -1.8954 +47890TIP3 H255278 2.418 5.383 1.920 -0.0732 0.5269 -0.5465 +47891TIP3 OH255279 6.696 0.807 21.388 0.4325 -0.3593 -0.4999 +47891TIP3 H155280 6.734 0.887 21.422 0.3708 -0.3886 -0.3580 +47891TIP3 H255281 6.763 0.740 21.402 0.5958 -0.2789 -0.8777 +47892TIP3 OH255282 7.878 9.839 4.236 0.1724 0.2386 -0.1697 +47892TIP3 H155283 7.783 9.847 4.237 -0.0490 -1.8699 -0.1462 +47892TIP3 H255284 7.909 9.902 4.301 -1.1928 0.9501 -0.1839 +47893TIP3 OH255285 10.491 10.538 23.051 -0.1275 0.8031 0.3765 +47893TIP3 H155286 10.556 10.541 22.982 -0.4414 1.0772 0.0869 +47893TIP3 H255287 10.419 10.485 23.014 -0.8625 2.0342 -0.0180 +47894TIP3 OH255288 6.655 9.248 21.913 -0.3495 0.0501 0.5695 +47894TIP3 H155289 6.665 9.284 21.825 -0.1432 0.3185 0.7043 +47894TIP3 H255290 6.709 9.169 21.912 -3.0937 -1.9826 -0.6839 +47895TIP3 OH255291 2.549 7.242 21.929 0.1414 -0.7307 0.4091 +47895TIP3 H155292 2.634 7.285 21.935 0.0998 -0.1574 -1.9753 +47895TIP3 H255293 2.490 7.295 21.984 0.6064 0.9330 -0.6169 +47896TIP3 OH255294 7.443 8.214 2.083 0.2236 0.4513 0.3003 +47896TIP3 H155295 7.438 8.260 2.168 -1.6241 1.7669 -0.4448 +47896TIP3 H255296 7.477 8.127 2.105 3.3842 1.8784 1.8772 +47897TIP3 OH255297 6.402 0.558 20.642 0.0649 -0.0261 -0.4749 +47897TIP3 H155298 6.346 0.632 20.620 -1.2826 -1.5625 -2.5068 +47897TIP3 H255299 6.471 0.559 20.575 1.1637 0.4523 0.6162 +47898TIP3 OH255300 6.138 11.634 2.575 -0.0834 0.3160 -0.2543 +47898TIP3 H155301 6.096 11.719 2.590 -0.1695 0.5074 -1.4452 +47898TIP3 H255302 6.231 11.653 2.572 -0.0254 0.1901 0.5204 +47899TIP3 OH255303 11.452 0.625 19.744 0.4858 0.0310 -0.2878 +47899TIP3 H155304 11.377 0.684 19.735 0.1340 -0.3810 -0.0894 +47899TIP3 H255305 11.507 0.644 19.668 -0.0142 0.0629 -0.6478 +47900TIP3 OH255306 1.271 5.967 20.661 -0.5165 -0.0670 -0.2361 +47900TIP3 H155307 1.186 6.004 20.683 -0.4059 0.7398 -1.0791 +47900TIP3 H255308 1.334 6.029 20.699 -0.2405 -1.6526 2.0683 +47901TIP3 OH255309 7.207 7.637 1.726 0.3077 -0.8822 -0.3125 +47901TIP3 H155310 7.209 7.701 1.655 -0.9859 -0.9672 -0.4483 +47901TIP3 H255311 7.173 7.686 1.801 0.1848 -1.1826 -0.1707 +47902TIP3 OH255312 0.506 4.497 0.529 -0.5670 -0.1530 -0.4725 +47902TIP3 H155313 0.527 4.540 0.613 -2.4907 -2.0110 1.0685 +47902TIP3 H255314 0.587 4.504 0.478 0.3439 1.9643 1.1099 +47903TIP3 OH255315 1.673 9.573 3.570 -0.3678 0.0045 0.2412 +47903TIP3 H155316 1.597 9.515 3.578 0.6298 -1.0810 2.7757 +47903TIP3 H255317 1.635 9.659 3.552 -2.0655 -0.8438 -0.4794 +47904TIP3 OH255318 2.734 8.081 3.050 -0.1828 -0.2603 0.0926 +47904TIP3 H155319 2.688 8.132 2.984 0.2789 -0.4235 -0.3611 +47904TIP3 H255320 2.797 8.029 3.000 -0.1045 -0.6775 0.6253 +47905TIP3 OH255321 10.559 4.962 1.331 -0.2923 0.6865 0.1638 +47905TIP3 H155322 10.484 4.967 1.273 0.8418 -0.3303 -1.4847 +47905TIP3 H255323 10.569 4.868 1.349 1.5885 0.5892 -1.1002 +47906TIP3 OH255324 1.708 8.744 21.678 0.6140 -0.1210 -0.1433 +47906TIP3 H155325 1.700 8.790 21.595 0.7876 1.7398 0.8225 +47906TIP3 H255326 1.792 8.698 21.671 1.2006 0.9888 -0.5421 +47907TIP3 OH255327 2.162 11.488 1.035 0.1831 0.3934 -0.3713 +47907TIP3 H155328 2.097 11.530 1.092 0.5593 2.4065 -1.3336 +47907TIP3 H255329 2.203 11.422 1.091 0.5165 2.2429 1.7418 +47908TIP3 OH255330 0.370 10.942 21.785 -0.1490 -0.3809 0.4070 +47908TIP3 H155331 0.321 10.884 21.726 1.0331 -1.5490 0.5326 +47908TIP3 H255332 0.364 10.900 21.871 -0.0546 0.1802 0.6931 +47909TIP3 OH255333 5.222 8.892 23.017 -0.3867 -0.4109 -0.2308 +47909TIP3 H155334 5.181 8.902 22.931 -3.2955 -0.4042 1.0641 +47909TIP3 H255335 5.244 8.799 23.022 -1.3716 -0.6625 -0.4889 +47910TIP3 OH255336 5.603 8.522 3.166 0.2235 -0.0988 -0.0667 +47910TIP3 H155337 5.553 8.602 3.153 1.0786 0.3640 -0.6553 +47910TIP3 H255338 5.546 8.452 3.133 -0.9726 0.1036 1.4502 +47911TIP3 OH255339 3.193 7.777 20.854 0.4260 -0.6229 0.9752 +47911TIP3 H155340 3.215 7.684 20.855 -1.4943 -1.1211 1.4966 +47911TIP3 H255341 3.174 7.798 20.946 0.8695 0.3057 0.8703 +47912TIP3 OH255342 6.763 2.845 0.673 -0.6332 0.0696 -0.1298 +47912TIP3 H155343 6.857 2.843 0.691 -0.7368 -1.3381 0.3528 +47912TIP3 H255344 6.729 2.912 0.732 -0.0490 0.0711 0.2167 +47913TIP3 OH255345 2.989 8.376 22.691 -0.2230 0.2407 -0.1270 +47913TIP3 H155346 3.047 8.414 22.756 2.5375 1.7458 -3.1923 +47913TIP3 H255347 3.041 8.307 22.648 -2.1864 -1.2149 -0.3321 +47914TIP3 OH255348 6.578 4.092 23.376 0.3607 0.3630 -0.6558 +47914TIP3 H155349 6.582 4.109 23.470 -0.7380 1.7094 -0.8338 +47914TIP3 H255350 6.590 4.177 23.335 2.3598 -0.4013 -1.8176 +47915TIP3 OH255351 10.686 3.056 20.122 -0.1725 -0.4308 -0.0148 +47915TIP3 H155352 10.724 3.138 20.090 -1.3136 -0.2494 -1.0162 +47915TIP3 H255353 10.591 3.072 20.121 -0.4314 -1.8356 -0.4535 +47916TIP3 OH255354 7.710 9.391 2.441 -0.3515 -0.6859 0.4578 +47916TIP3 H155355 7.662 9.322 2.488 -2.5748 -0.7036 -1.5936 +47916TIP3 H255356 7.763 9.343 2.377 2.3805 -0.6486 2.5586 +47917TIP3 OH255357 2.867 8.700 2.844 -0.7440 1.4272 -0.9441 +47917TIP3 H155358 2.833 8.668 2.760 0.0027 0.9105 -1.0542 +47917TIP3 H255359 2.927 8.632 2.874 0.6395 2.5407 -1.0398 +47918TIP3 OH255360 1.585 7.344 21.120 -0.4400 0.2836 0.1416 +47918TIP3 H155361 1.618 7.298 21.197 0.3989 -0.4055 -0.5957 +47918TIP3 H255362 1.534 7.278 21.073 0.7243 0.0949 -0.9003 +47919TIP3 OH255363 11.087 4.801 3.735 -1.1751 0.6356 -0.1616 +47919TIP3 H155364 11.164 4.753 3.766 -1.9706 -1.0013 -0.6110 +47919TIP3 H255365 11.015 4.739 3.743 -2.0001 1.2605 -2.1249 +47920TIP3 OH255366 9.668 10.494 1.042 -0.2787 0.7814 -0.4827 +47920TIP3 H155367 9.721 10.438 0.986 0.1332 0.7325 -0.0486 +47920TIP3 H255368 9.723 10.512 1.118 -1.4795 -0.6305 0.7813 +47921TIP3 OH255369 11.615 3.737 22.550 0.7670 -0.1629 0.2269 +47921TIP3 H155370 11.710 3.742 22.561 0.7422 -0.5717 0.6243 +47921TIP3 H255371 11.581 3.717 22.637 0.5196 -2.7733 -0.3954 +47922TIP3 OH255372 2.656 9.793 23.398 -0.3328 0.2896 -0.5537 +47922TIP3 H155373 2.750 9.810 23.404 -0.5458 2.9326 -2.5949 +47922TIP3 H255374 2.635 9.743 23.476 2.4482 1.2165 0.9174 +47923TIP3 OH255375 6.136 8.672 22.432 0.1154 -0.3050 0.2254 +47923TIP3 H155376 6.217 8.671 22.381 0.0980 -0.9743 0.2061 +47923TIP3 H255377 6.163 8.705 22.518 0.3275 -0.1361 0.0961 +47924TIP3 OH255378 1.332 5.252 20.238 0.1244 -0.0235 -0.1574 +47924TIP3 H155379 1.250 5.215 20.204 0.2301 0.3126 -0.7970 +47924TIP3 H255380 1.306 5.336 20.276 0.2132 0.2335 -0.6508 +47925TIP3 OH255381 2.437 1.154 0.891 0.1399 -0.3311 -0.1373 +47925TIP3 H155382 2.484 1.078 0.856 0.2492 -1.3474 2.0578 +47925TIP3 H255383 2.368 1.170 0.827 -0.3732 -2.7970 -0.3046 +47926TIP3 OH255384 6.774 8.101 0.868 0.1445 -0.5022 -0.0664 +47926TIP3 H155385 6.758 8.034 0.935 -0.6204 -0.8497 -0.5824 +47926TIP3 H255386 6.717 8.076 0.795 1.3842 -0.4511 -1.0845 +47927TIP3 OH255387 4.807 1.362 23.015 -0.3248 0.0049 -0.2435 +47927TIP3 H155388 4.731 1.326 22.970 -0.6611 0.5219 -0.0956 +47927TIP3 H255389 4.770 1.423 23.080 0.2160 0.3177 -0.2244 +47928TIP3 OH255390 1.886 11.193 22.256 -0.1079 -0.3856 -0.4967 +47928TIP3 H155391 1.861 11.282 22.281 -0.6028 -0.3940 -0.9504 +47928TIP3 H255392 1.957 11.171 22.316 -0.2017 0.1930 -0.1620 +47929TIP3 OH255393 3.068 3.991 20.463 0.2963 -0.1524 -0.1331 +47929TIP3 H155394 3.013 3.951 20.395 -2.1343 0.2863 1.4323 +47929TIP3 H255395 3.079 3.922 20.528 1.3111 -0.1037 -0.2419 +47930TIP3 OH255396 2.737 8.294 0.032 0.0298 0.2422 -0.1332 +47930TIP3 H155397 2.727 8.264 0.122 1.7765 0.8969 0.3134 +47930TIP3 H255398 2.684 8.374 0.027 -0.2394 0.0899 0.2383 +47931TIP3 OH255399 7.770 0.271 0.003 0.0783 0.1662 -0.1193 +47931TIP3 H155400 7.719 0.206 0.051 -0.1169 1.4040 1.4398 +47931TIP3 H255401 7.721 0.353 0.014 1.2690 0.9547 -0.4291 +47932TIP3 OH255402 8.726 6.963 21.553 -0.4124 -0.0484 -0.3891 +47932TIP3 H155403 8.723 6.868 21.550 -0.3879 -0.0279 -1.2276 +47932TIP3 H255404 8.693 6.991 21.468 -2.0217 0.7392 0.4583 +47933TIP3 OH255405 10.473 6.084 0.862 0.6761 0.6118 0.0739 +47933TIP3 H155406 10.462 5.994 0.829 2.9174 -0.1913 1.2547 +47933TIP3 H255407 10.444 6.080 0.953 3.6694 0.1500 1.1291 +47934TIP3 OH255408 3.641 4.535 19.580 0.1599 -0.2494 -0.5329 +47934TIP3 H155409 3.679 4.462 19.630 0.8885 -0.4668 -1.3724 +47934TIP3 H255410 3.560 4.499 19.543 -0.3154 -0.1258 0.3741 +47935TIP3 OH255411 0.467 1.459 22.461 0.1175 0.4099 -0.0977 +47935TIP3 H155412 0.388 1.462 22.408 -0.8606 0.0282 1.2796 +47935TIP3 H255413 0.436 1.461 22.552 1.5613 -1.3654 0.5168 +47936TIP3 OH255414 8.857 1.104 0.918 -0.3458 -0.3563 -0.1246 +47936TIP3 H155415 8.877 1.059 0.836 -2.1428 -1.1392 -0.1776 +47936TIP3 H255416 8.888 1.044 0.986 -0.5860 -0.5768 -0.2105 +47937TIP3 OH255417 3.213 10.473 1.728 -0.2034 -0.1142 -0.0355 +47937TIP3 H155418 3.204 10.545 1.791 -0.9700 0.8185 -1.1495 +47937TIP3 H255419 3.272 10.508 1.661 -0.5844 -0.5125 -0.5900 +47938TIP3 OH255420 7.100 4.904 2.315 0.1235 -0.4144 0.0197 +47938TIP3 H155421 7.189 4.933 2.294 -0.1963 1.2014 0.7442 +47938TIP3 H255422 7.045 4.941 2.245 -0.2172 0.3043 0.6507 +47939TIP3 OH255423 6.392 2.300 3.446 0.0873 -0.0174 -0.2198 +47939TIP3 H155424 6.468 2.265 3.399 1.1869 0.5877 1.0242 +47939TIP3 H255425 6.429 2.368 3.502 -1.4231 0.4235 0.2733 +47940TIP3 OH255426 4.874 4.928 2.650 0.8091 -0.3919 0.1363 +47940TIP3 H155427 4.816 4.916 2.575 0.7150 -0.2261 0.1819 +47940TIP3 H255428 4.830 4.881 2.721 0.4294 0.2206 0.3204 +47941TIP3 OH255429 9.182 3.041 22.220 -0.3663 -0.2756 0.4684 +47941TIP3 H155430 9.125 2.987 22.165 0.4921 -0.9304 0.2148 +47941TIP3 H255431 9.141 3.039 22.306 -0.1085 -1.7184 0.5833 +47942TIP3 OH255432 4.010 4.364 4.296 0.5420 0.2148 -0.1898 +47942TIP3 H155433 3.997 4.304 4.370 1.6186 1.2388 0.8832 +47942TIP3 H255434 3.935 4.422 4.300 0.1003 -0.3232 -0.5079 +47943TIP3 OH255435 10.789 8.631 0.961 -0.8278 -0.0342 -0.4584 +47943TIP3 H155436 10.805 8.617 1.054 0.0412 -0.8915 -0.7175 +47943TIP3 H255437 10.751 8.719 0.956 0.7218 0.7475 0.5603 +47944TIP3 OH255438 11.648 2.686 22.958 -0.1815 -0.2412 -0.0498 +47944TIP3 H155439 11.736 2.651 22.948 -0.4998 -0.6016 -1.8008 +47944TIP3 H255440 11.651 2.735 23.041 1.3200 -1.2025 0.5009 +47945TIP3 OH255441 8.328 10.427 22.464 -0.5926 -0.2703 0.2750 +47945TIP3 H155442 8.361 10.350 22.419 -2.2378 -0.9283 0.1298 +47945TIP3 H255443 8.396 10.494 22.450 -1.1248 -0.3185 -3.4732 +47946TIP3 OH255444 6.810 8.253 4.331 0.0448 -0.1318 -0.8729 +47946TIP3 H155445 6.824 8.309 4.407 1.4564 0.5378 -1.5951 +47946TIP3 H255446 6.722 8.217 4.343 -0.4964 1.4438 0.1169 +47947TIP3 OH255447 2.235 6.426 1.147 -0.3317 -0.3389 0.1482 +47947TIP3 H155448 2.278 6.437 1.232 -0.6669 0.1413 0.2613 +47947TIP3 H255449 2.240 6.513 1.108 -1.4429 -0.2151 0.2727 +47948TIP3 OH255450 5.903 0.916 0.761 -0.1836 -0.3892 -0.5643 +47948TIP3 H155451 5.948 0.836 0.735 1.4388 0.2958 0.0257 +47948TIP3 H255452 5.819 0.886 0.797 0.4711 -1.8364 -0.1788 +47949TIP3 OH255453 10.844 3.895 2.037 0.1466 0.4617 0.1833 +47949TIP3 H155454 10.795 3.945 1.972 -0.7451 0.6358 0.9720 +47949TIP3 H255455 10.778 3.864 2.099 1.0510 0.8511 1.3831 +47950TIP3 OH255456 5.334 6.960 3.200 -0.4608 0.0041 -0.0149 +47950TIP3 H155457 5.256 6.908 3.179 -0.4859 0.0444 -0.0230 +47950TIP3 H255458 5.299 7.047 3.221 -0.4707 -0.1467 0.6053 +47951TIP3 OH255459 11.628 6.942 22.706 -0.4178 -0.3809 0.2707 +47951TIP3 H155460 11.665 6.874 22.762 -1.2771 -0.1634 1.1484 +47951TIP3 H255461 11.685 6.945 22.630 -0.2931 -1.9983 0.2664 +47952TIP3 OH255462 9.341 5.196 22.048 -0.6037 -0.1227 0.2842 +47952TIP3 H155463 9.389 5.221 21.969 -1.5453 -1.2933 -0.7014 +47952TIP3 H255464 9.387 5.240 22.119 1.5561 -0.6962 -0.6732 +47953TIP3 OH255465 7.183 11.138 1.718 0.3829 0.0905 -0.2556 +47953TIP3 H155466 7.118 11.183 1.772 -1.3660 -0.5279 -1.7347 +47953TIP3 H255467 7.210 11.204 1.654 0.7135 0.1381 -0.0704 +47954TIP3 OH255468 3.517 10.931 22.006 -0.0430 0.1304 0.1386 +47954TIP3 H155469 3.559 10.977 21.933 0.2271 0.2475 0.3639 +47954TIP3 H255470 3.425 10.959 22.002 -0.8823 -2.5080 -2.2554 +47955TIP3 OH255471 4.920 7.192 2.226 0.6456 -0.2866 0.5009 +47955TIP3 H155472 4.909 7.112 2.174 1.4190 -0.3222 0.3781 +47955TIP3 H255473 5.014 7.210 2.223 0.6179 0.0603 1.3773 +47956TIP3 OH255474 1.778 9.702 21.238 0.2674 -0.1850 -0.3387 +47956TIP3 H155475 1.686 9.705 21.264 0.3151 0.2418 -0.2034 +47956TIP3 H255476 1.827 9.722 21.318 0.3668 2.5017 -0.9728 +47957TIP3 OH255477 6.079 8.221 22.500 -0.0779 -0.3423 0.0194 +47957TIP3 H155478 6.057 8.243 22.410 0.3655 -1.1763 -0.2984 +47957TIP3 H255479 6.068 8.303 22.548 -1.9248 -0.2631 -0.4765 +47958TIP3 OH255480 6.258 7.624 21.073 0.3799 0.1091 0.1696 +47958TIP3 H155481 6.289 7.715 21.078 0.5271 0.0533 0.2599 +47958TIP3 H255482 6.331 7.576 21.036 -0.2293 0.2874 -1.3138 +47959TIP3 OH255483 5.486 3.488 21.247 0.0125 1.1574 -0.4404 +47959TIP3 H155484 5.424 3.458 21.313 -0.1839 -0.4004 -1.2718 +47959TIP3 H255485 5.436 3.547 21.191 -0.6651 0.1608 -0.9162 +47960TIP3 OH255486 7.971 4.802 3.304 0.0758 -0.5408 -0.3930 +47960TIP3 H155487 7.934 4.833 3.221 -1.1033 -0.3189 0.1963 +47960TIP3 H255488 7.944 4.711 3.310 0.5957 -0.7018 -0.4932 +47961TIP3 OH255489 10.208 9.774 20.985 -0.1320 -0.1115 -0.2370 +47961TIP3 H155490 10.260 9.770 20.905 1.1767 -1.2673 0.6078 +47961TIP3 H255491 10.181 9.865 20.992 -0.7619 -0.1039 -2.2734 +47962TIP3 OH255492 8.206 8.798 20.243 -0.2931 0.3283 -0.7801 +47962TIP3 H155493 8.114 8.775 20.259 0.1934 0.2183 2.4825 +47962TIP3 H255494 8.251 8.774 20.323 2.6194 0.5465 -2.2202 +47963TIP3 OH255495 7.913 6.761 22.339 0.9495 0.0135 0.4683 +47963TIP3 H155496 7.929 6.699 22.410 -1.6768 -1.6073 -0.2453 +47963TIP3 H255497 7.842 6.817 22.370 0.8705 0.3541 -0.2857 +47964TIP3 OH255498 0.657 7.257 3.453 -0.0417 0.0938 0.2425 +47964TIP3 H155499 0.752 7.244 3.463 0.2039 -0.9832 -2.4488 +47964TIP3 H255500 0.620 7.231 3.537 1.7955 -2.9756 0.2681 +47965TIP3 OH255501 10.275 6.947 22.122 -0.5822 0.2604 0.4237 +47965TIP3 H155502 10.329 7.010 22.170 0.3126 -0.7706 0.8121 +47965TIP3 H255503 10.253 6.880 22.188 0.6008 -1.1414 -0.5509 +47966TIP3 OH255504 9.071 10.684 1.768 -0.0735 0.3886 -0.6697 +47966TIP3 H155505 9.100 10.717 1.683 -0.6537 1.2473 -0.5456 +47966TIP3 H255506 9.067 10.762 1.824 -0.0716 -0.1109 0.0342 +47967TIP3 OH255507 0.707 9.350 1.877 -0.5955 -0.4916 0.2040 +47967TIP3 H155508 0.619 9.351 1.914 -0.7791 1.9996 -0.1179 +47967TIP3 H255509 0.743 9.436 1.899 0.6462 -0.3248 -2.1930 +47968TIP3 OH255510 10.381 6.671 2.297 0.0055 0.2122 -0.8059 +47968TIP3 H155511 10.325 6.746 2.319 1.5767 0.9089 1.1199 +47968TIP3 H255512 10.327 6.595 2.315 -0.8198 0.8769 -0.3894 +47969TIP3 OH255513 1.342 0.589 1.184 0.0402 0.3251 -0.2363 +47969TIP3 H155514 1.291 0.514 1.214 1.1302 -0.0114 0.8229 +47969TIP3 H255515 1.277 0.660 1.174 -0.9741 -0.6867 -1.1219 +47970TIP3 OH255516 10.102 0.963 22.045 -0.0425 -0.3914 0.2218 +47970TIP3 H155517 10.088 0.940 21.954 -0.0464 0.1038 0.0936 +47970TIP3 H255518 10.187 1.006 22.047 0.3060 -1.0769 0.5788 +47971TIP3 OH255519 0.429 9.024 23.233 0.0314 0.2835 0.1874 +47971TIP3 H155520 0.523 9.032 23.250 0.4397 -1.6242 -0.8751 +47971TIP3 H255521 0.411 9.092 23.168 0.4780 1.1752 0.9600 +47972TIP3 OH255522 1.949 8.096 0.945 0.2567 0.5080 -0.3511 +47972TIP3 H155523 1.984 8.008 0.933 0.6995 0.4562 1.1149 +47972TIP3 H255524 2.015 8.154 0.904 0.9307 0.2687 0.3771 +47973TIP3 OH255525 5.814 2.479 0.388 -0.1224 -0.7258 -0.5072 +47973TIP3 H155526 5.748 2.418 0.355 -0.8634 -0.1099 -0.1971 +47973TIP3 H255527 5.765 2.558 0.409 0.7643 -0.1531 -0.5325 +47974TIP3 OH255528 0.721 0.736 0.127 0.5072 0.4518 -1.1044 +47974TIP3 H155529 0.799 0.754 0.179 0.1582 0.4842 -0.5881 +47974TIP3 H255530 0.741 0.654 0.081 1.3095 1.0907 -1.9068 +47975TIP3 OH255531 5.228 11.192 4.075 0.3909 -0.4610 -0.1542 +47975TIP3 H155532 5.298 11.243 4.115 0.2127 -1.0191 0.9383 +47975TIP3 H255533 5.180 11.255 4.021 -0.7980 0.9955 2.3787 +47976TIP3 OH255534 6.689 6.796 22.246 0.2023 0.6939 0.2576 +47976TIP3 H155535 6.655 6.857 22.311 0.8631 1.2530 0.0853 +47976TIP3 H255536 6.679 6.841 22.163 -0.0191 0.2502 0.0406 +47977TIP3 OH255537 1.264 0.506 1.809 -0.0795 -0.2225 0.1720 +47977TIP3 H155538 1.228 0.419 1.826 -1.1400 0.2200 0.2428 +47977TIP3 H255539 1.289 0.539 1.896 0.6000 -0.5698 0.1112 +47978TIP3 OH255540 3.136 6.069 1.731 -0.4394 0.6866 -0.7993 +47978TIP3 H155541 3.068 6.024 1.781 0.1092 -0.0647 -0.7155 +47978TIP3 H255542 3.090 6.102 1.653 -0.9901 0.5843 -0.5239 +47979TIP3 OH255543 8.648 2.240 2.387 -0.5047 -0.1634 0.4353 +47979TIP3 H155544 8.604 2.310 2.339 -0.9658 -0.2667 0.6964 +47979TIP3 H255545 8.639 2.163 2.332 0.7926 0.1658 -0.2765 +47980TIP3 OH255546 1.092 10.300 1.855 0.1792 -0.1365 0.4505 +47980TIP3 H155547 1.187 10.308 1.856 0.0771 1.2108 1.0828 +47980TIP3 H255548 1.075 10.208 1.876 1.3496 -0.6468 -0.6818 +47981TIP3 OH255549 1.359 9.669 22.560 -1.0487 -0.0211 0.2352 +47981TIP3 H155550 1.432 9.617 22.526 0.7287 0.1881 3.3317 +47981TIP3 H255551 1.351 9.742 22.499 -0.5081 -1.4357 -1.6417 +47982TIP3 OH255552 1.046 0.474 20.919 0.1826 0.4056 -0.2248 +47982TIP3 H155553 1.031 0.543 20.983 0.3404 -0.2901 0.5887 +47982TIP3 H255554 0.982 0.407 20.942 -0.7266 0.7402 -1.7052 +47983TIP3 OH255555 1.191 1.411 21.333 -0.2213 -0.6521 0.0926 +47983TIP3 H155556 1.226 1.326 21.356 0.5115 -0.0409 1.3453 +47983TIP3 H255557 1.113 1.392 21.281 0.5573 -2.0573 -0.6188 +47984TIP3 OH255558 0.409 4.504 1.127 0.0463 -0.5259 0.1042 +47984TIP3 H155559 0.428 4.587 1.171 2.0011 -0.0261 -1.5272 +47984TIP3 H255560 0.400 4.441 1.198 0.8970 0.6528 1.3084 +47985TIP3 OH255561 4.337 2.521 1.749 0.4314 0.0541 0.4139 +47985TIP3 H155562 4.338 2.450 1.814 0.7475 0.1549 0.5217 +47985TIP3 H255563 4.369 2.480 1.668 -0.4467 -0.1959 0.1879 +47986TIP3 OH255564 1.913 1.056 2.636 -0.2149 0.0296 -0.3767 +47986TIP3 H155565 1.983 1.091 2.693 -0.1147 -0.8159 0.0299 +47986TIP3 H255566 1.870 1.134 2.602 -0.3884 0.5753 1.0008 +47987TIP3 OH255567 7.620 3.444 22.303 -0.2648 0.1066 0.4013 +47987TIP3 H155568 7.702 3.405 22.273 -0.8505 -1.3003 0.5589 +47987TIP3 H255569 7.571 3.371 22.339 -1.7877 0.8457 -0.1119 +47988TIP3 OH255570 0.052 8.547 21.134 -0.0861 -0.5841 0.2698 +47988TIP3 H155571 -0.035 8.587 21.129 0.4273 0.9335 2.1259 +47988TIP3 H255572 0.042 8.476 21.198 0.1262 -0.0374 0.9287 +47989TIP3 OH255573 9.608 3.482 22.990 -0.2001 -1.2866 0.4248 +47989TIP3 H155574 9.643 3.518 23.071 1.1885 -1.3093 -0.1154 +47989TIP3 H255575 9.533 3.536 22.968 -0.6938 -1.3941 1.8087 +47990TIP3 OH255576 1.023 2.034 20.747 0.4704 -0.0605 -0.1867 +47990TIP3 H155577 0.940 1.988 20.732 0.4835 -1.0666 2.2951 +47990TIP3 H255578 1.012 2.076 20.832 2.5406 -0.3605 0.2814 +47991TIP3 OH255579 4.358 5.785 0.131 -0.0508 -0.2707 0.5265 +47991TIP3 H155580 4.410 5.732 0.191 -0.8958 -2.2479 -0.3967 +47991TIP3 H255581 4.421 5.819 0.068 0.4147 -0.9029 0.6419 +47992TIP3 OH255582 5.980 2.298 1.574 -0.5562 0.5908 -0.7125 +47992TIP3 H155583 5.939 2.383 1.557 -0.8519 0.5007 -0.4594 +47992TIP3 H255584 5.957 2.278 1.665 -0.2736 0.3580 -0.6898 +47993TIP3 OH255585 4.798 4.777 0.779 -0.2768 0.1305 -0.4423 +47993TIP3 H155586 4.720 4.744 0.822 0.3319 -2.6523 -1.2704 +47993TIP3 H255587 4.857 4.800 0.850 -1.4827 1.4089 0.1803 +47994TIP3 OH255588 0.746 3.065 22.788 0.3611 -0.5327 0.3407 +47994TIP3 H155589 0.774 3.091 22.701 -1.5120 -1.2596 -0.5456 +47994TIP3 H255590 0.762 2.970 22.792 0.9064 -0.4210 0.9865 +47995TIP3 OH255591 3.696 4.470 3.167 -0.0311 0.6120 0.5774 +47995TIP3 H155592 3.613 4.428 3.190 1.2129 -0.9806 2.4902 +47995TIP3 H255593 3.738 4.488 3.252 1.4882 1.5919 -0.3364 +47996TIP3 OH255594 11.312 5.793 22.793 -0.4059 -0.1715 0.3213 +47996TIP3 H155595 11.354 5.826 22.713 -0.4657 0.3217 0.4874 +47996TIP3 H255596 11.289 5.703 22.773 1.4138 -0.7165 0.4682 +47997TIP3 OH255597 3.710 7.246 21.985 -0.2875 -0.4250 0.0715 +47997TIP3 H155598 3.788 7.235 21.931 -0.6524 -0.0411 -0.5531 +47997TIP3 H255599 3.638 7.215 21.931 -0.6457 -0.1531 0.3808 +47998TIP3 OH255600 1.885 2.239 0.276 0.1058 -0.2979 -0.1603 +47998TIP3 H155601 1.942 2.187 0.220 0.1139 -0.0751 -0.3578 +47998TIP3 H255602 1.802 2.191 0.277 0.8636 -1.6973 1.7093 +47999TIP3 OH255603 4.039 4.877 14.075 -0.5525 -0.2994 -0.0492 +47999TIP3 H155604 4.048 4.894 13.981 1.8917 1.1945 0.3541 +47999TIP3 H255605 4.037 4.964 14.115 0.4172 -0.8910 1.3838 +48000TIP3 OH255606 3.739 11.040 4.210 0.1705 -0.5822 -0.1698 +48000TIP3 H155607 3.778 11.073 4.129 0.0159 -1.2242 -0.5118 +48000TIP3 H255608 3.803 10.977 4.243 -0.5863 -1.7074 -0.7792 +48001TIP3 OH255609 9.458 2.145 0.086 0.5664 -0.1090 -0.2780 +48001TIP3 H155610 9.372 2.104 0.089 0.1955 0.4819 -2.0275 +48001TIP3 H255611 9.484 2.140 -0.006 1.3274 1.8772 -0.2090 +48002TIP3 OH255612 3.339 10.947 21.615 -0.4678 0.2018 0.4558 +48002TIP3 H155613 3.290 10.904 21.684 1.3127 -0.9502 1.0779 +48002TIP3 H255614 3.344 10.883 21.544 -0.4681 0.5682 0.1164 +48003TIP3 OH255615 5.982 6.715 -0.026 -0.3854 -0.5110 0.4553 +48003TIP3 H155616 6.013 6.773 0.043 -0.3466 -0.1515 0.1379 +48003TIP3 H255617 5.887 6.708 -0.010 -0.3525 -0.5539 0.6355 +48004TIP3 OH255618 9.036 8.813 1.525 0.3678 0.1740 -0.2600 +48004TIP3 H155619 9.070 8.733 1.485 -0.5051 -0.8588 0.9656 +48004TIP3 H255620 9.049 8.800 1.619 -2.5173 0.0593 0.2354 +48005TIP3 OH255621 0.932 6.518 1.073 -0.6911 0.1274 -0.9110 +48005TIP3 H155622 0.854 6.573 1.071 -0.4519 0.5374 0.0384 +48005TIP3 H255623 0.952 6.509 1.167 -0.1258 -0.7219 -1.1008 +48006TIP3 OH255624 4.565 7.370 1.456 0.2925 0.4735 -0.5087 +48006TIP3 H155625 4.501 7.373 1.527 1.9370 -1.1129 1.1402 +48006TIP3 H255626 4.514 7.384 1.377 -2.0650 -0.5973 0.7378 +48007TIP3 OH255627 0.395 5.103 1.113 -0.5434 0.4765 -0.0169 +48007TIP3 H155628 0.440 5.135 1.035 3.0295 -2.5798 0.5380 +48007TIP3 H255629 0.318 5.056 1.079 -0.0368 0.6853 -1.5338 +48008TIP3 OH255630 10.915 6.575 1.498 -0.9797 0.1215 0.4564 +48008TIP3 H155631 10.831 6.593 1.541 -0.6266 1.8210 0.5139 +48008TIP3 H255632 10.906 6.612 1.410 -0.8555 -1.1875 -0.1213 +48009TIP3 OH255633 11.511 8.474 4.238 -0.0534 0.0347 -0.1986 +48009TIP3 H155634 11.564 8.483 4.317 -0.1562 -1.2942 0.0430 +48009TIP3 H255635 11.420 8.481 4.268 -0.0854 -0.1771 -0.2463 +48010TIP3 OH255636 11.358 1.914 0.879 0.2718 -0.0692 0.1769 +48010TIP3 H155637 11.282 1.971 0.881 -0.0845 -0.3546 -2.1720 +48010TIP3 H255638 11.365 1.886 0.787 1.5207 -2.3137 0.8671 +48011TIP3 OH255639 0.564 1.319 21.430 0.3905 -0.1940 -0.2623 +48011TIP3 H155640 0.656 1.345 21.435 0.5505 -0.9607 1.2623 +48011TIP3 H255641 0.567 1.224 21.418 -0.2125 -0.0543 -1.6728 +48012TIP3 OH255642 4.992 8.861 2.328 0.5790 0.3749 0.0030 +48012TIP3 H155643 5.015 8.907 2.410 0.0389 1.7737 -0.5969 +48012TIP3 H255644 5.077 8.837 2.290 0.8387 -0.3157 0.9644 +48013TIP3 OH255645 10.183 0.501 21.841 -0.1928 0.3248 0.3923 +48013TIP3 H155646 10.206 0.515 21.749 -0.9825 0.3017 0.1854 +48013TIP3 H255647 10.198 0.408 21.856 -0.1101 0.3198 0.2746 +48014TIP3 OH255648 1.550 9.203 3.004 -0.4322 0.1590 -0.0745 +48014TIP3 H155649 1.551 9.123 2.951 0.3970 -0.1425 0.3889 +48014TIP3 H255650 1.458 9.232 3.001 -0.6742 -0.6198 -0.5220 +48015TIP3 OH255651 5.445 10.575 2.870 0.3435 -0.8491 -0.5422 +48015TIP3 H155652 5.505 10.522 2.921 0.7705 1.3138 1.3323 +48015TIP3 H255653 5.499 10.614 2.801 0.4321 -1.2902 -0.7241 +48016TIP3 OH255654 6.636 10.292 20.769 -0.0171 -0.4507 -0.5678 +48016TIP3 H155655 6.671 10.342 20.695 -2.0931 0.1958 -1.1888 +48016TIP3 H255656 6.663 10.202 20.753 2.7971 0.2254 -0.0535 +48017TIP3 OH255657 3.779 0.344 22.775 -0.3998 0.3120 -0.5096 +48017TIP3 H155658 3.834 0.417 22.802 -0.7352 0.5298 -0.4092 +48017TIP3 H255659 3.738 0.314 22.856 2.4331 -2.3068 0.1459 +48018TIP3 OH255660 0.161 11.411 20.333 -0.4015 -0.4088 0.0032 +48018TIP3 H155661 0.189 11.323 20.359 -0.1606 -0.4610 -0.4176 +48018TIP3 H255662 0.070 11.401 20.307 -0.7991 -0.2551 1.3067 +48019TIP3 OH255663 2.138 10.046 0.381 0.2338 0.3442 0.3610 +48019TIP3 H155664 2.057 10.021 0.336 1.1328 0.9984 -1.7615 +48019TIP3 H255665 2.169 9.965 0.422 -0.7298 -0.2545 -0.0708 +48020TIP3 OH255666 2.936 10.766 1.897 -0.1234 -0.1934 0.4190 +48020TIP3 H155667 2.931 10.736 1.806 -1.1032 -0.6188 0.6022 +48020TIP3 H255668 2.993 10.703 1.940 -0.1792 -0.3682 0.2396 +48021TIP3 OH255669 2.993 8.705 20.742 0.2110 -0.5925 0.5188 +48021TIP3 H155670 3.043 8.698 20.823 -0.2366 -0.5004 0.8096 +48021TIP3 H255671 2.970 8.615 20.720 1.9982 -0.8130 -0.5845 +48022TIP3 OH255672 4.622 10.797 1.881 0.3590 0.6765 -0.2041 +48022TIP3 H155673 4.655 10.847 1.956 0.9584 0.0590 -0.0409 +48022TIP3 H255674 4.645 10.851 1.805 -0.3859 1.3773 0.0535 +48023TIP3 OH255675 4.319 10.029 2.725 -0.3094 0.1652 -0.4728 +48023TIP3 H155676 4.324 10.124 2.715 1.6105 -0.0682 -2.6376 +48023TIP3 H255677 4.364 10.011 2.807 -0.2513 1.0896 -0.2874 +48024TIP3 OH255678 6.750 8.892 21.421 -0.3040 -0.3909 0.2043 +48024TIP3 H155679 6.844 8.908 21.426 -0.5545 0.7557 2.4203 +48024TIP3 H255680 6.743 8.801 21.390 1.5100 -0.4410 -0.1595 +48025TIP3 OH255681 4.356 8.594 3.804 0.4013 -0.2246 0.6013 +48025TIP3 H155682 4.317 8.651 3.737 -0.1904 -0.4481 0.7485 +48025TIP3 H255683 4.434 8.559 3.762 0.0875 -0.2932 0.0499 +48026TIP3 OH255684 1.233 3.667 21.786 -0.4199 0.7343 0.1665 +48026TIP3 H155685 1.270 3.741 21.737 -1.2942 0.6899 -0.5951 +48026TIP3 H255686 1.299 3.597 21.777 -1.0994 0.3020 -2.0792 +48027TIP3 OH255687 10.037 2.486 22.654 -0.4211 -0.7939 0.2151 +48027TIP3 H155688 10.109 2.549 22.661 -0.1348 -1.1198 0.2704 +48027TIP3 H255689 9.958 2.539 22.656 -0.1717 -0.3782 -0.3587 +48028TIP3 OH255690 9.880 1.623 20.861 0.2165 -0.5076 -0.7076 +48028TIP3 H155691 9.835 1.569 20.926 -0.3142 0.0443 -0.6014 +48028TIP3 H255692 9.846 1.711 20.876 -0.6190 -0.5156 -2.3279 +48029TIP3 OH255693 10.548 2.087 1.143 -0.1951 0.0250 0.6163 +48029TIP3 H155694 10.526 2.180 1.134 0.0242 0.1592 1.4016 +48029TIP3 H255695 10.466 2.041 1.126 -0.7513 0.4520 2.0333 +48030TIP3 OH255696 3.712 3.181 1.470 -0.8183 0.4634 -0.3870 +48030TIP3 H155697 3.666 3.255 1.509 -0.7811 0.6966 -0.7841 +48030TIP3 H255698 3.798 3.215 1.446 0.3574 -0.4457 2.1342 +48031TIP3 OH255699 2.690 9.374 2.347 -0.0679 0.3752 -0.1724 +48031TIP3 H155700 2.775 9.343 2.315 0.1637 0.4274 0.3904 +48031TIP3 H255701 2.699 9.377 2.442 -1.3254 -1.4184 0.0398 +48032TIP3 OH255702 2.812 1.732 19.340 -0.8269 -0.0395 -0.3268 +48032TIP3 H155703 2.801 1.638 19.355 0.1685 -0.2099 -0.5983 +48032TIP3 H255704 2.800 1.743 19.245 2.2355 -0.4325 -0.8824 +48033TIP3 OH255705 5.977 10.261 20.482 0.2475 0.8857 0.7217 +48033TIP3 H155706 6.069 10.238 20.496 0.1151 0.5155 1.0041 +48033TIP3 H255707 5.971 10.353 20.505 0.5447 0.9080 0.7150 +48034TIP3 OH255708 11.372 9.099 3.717 -0.4464 -0.2756 -0.5552 +48034TIP3 H155709 11.353 9.029 3.654 0.9168 -0.9734 -0.2400 +48034TIP3 H255710 11.370 9.056 3.802 4.1211 -1.0204 -0.5255 +48035TIP3 OH255711 7.470 8.668 1.545 -0.3184 -0.0236 -0.0642 +48035TIP3 H155712 7.512 8.743 1.587 -1.0686 0.3791 -0.0264 +48035TIP3 H255713 7.533 8.640 1.478 -0.1402 0.7953 -0.2488 +48036TIP3 OH255714 1.092 11.016 21.359 0.3622 -0.1534 0.3145 +48036TIP3 H155715 1.013 10.983 21.316 -0.0197 0.6707 0.3623 +48036TIP3 H255716 1.137 11.066 21.291 -0.3856 1.3927 0.9001 +48037TIP3 OH255717 2.626 11.014 1.755 0.2700 0.2738 0.1617 +48037TIP3 H155718 2.576 11.010 1.674 -0.8239 0.4310 0.8087 +48037TIP3 H255719 2.601 11.097 1.795 0.8893 0.2552 0.6067 +48038TIP3 OH255720 3.888 3.429 1.265 -0.0078 0.1066 -0.2917 +48038TIP3 H155721 3.797 3.427 1.237 -1.2938 -2.9137 3.1952 +48038TIP3 H255722 3.901 3.518 1.299 -2.3795 0.0777 0.8968 +48039TIP3 OH255723 6.191 11.700 19.551 -0.1942 -0.5382 0.5377 +48039TIP3 H155724 6.217 11.759 19.622 -0.8461 0.0743 0.2754 +48039TIP3 H255725 6.202 11.612 19.588 -0.9895 -0.2188 1.5736 +48040TIP3 OH255726 5.888 2.143 2.764 0.5710 -0.5268 -0.3141 +48040TIP3 H155727 5.825 2.147 2.836 -0.0451 -0.4253 -0.8505 +48040TIP3 H255728 5.960 2.090 2.798 1.2498 1.2034 1.1211 +48041TIP3 OH255729 6.742 10.727 0.258 -0.7602 0.0483 0.2472 +48041TIP3 H155730 6.811 10.771 0.209 1.0317 -0.0761 2.5009 +48041TIP3 H255731 6.691 10.798 0.297 -0.5454 0.1381 0.3659 +48042TIP3 OH255732 5.381 11.404 0.287 -0.3321 0.2229 -0.8215 +48042TIP3 H155733 5.445 11.384 0.355 -1.2197 0.5368 0.1332 +48042TIP3 H255734 5.299 11.414 0.334 -0.8992 0.8229 -1.9040 +48043TIP3 OH255735 9.978 1.835 0.324 -0.1157 -0.1134 0.4201 +48043TIP3 H155736 10.037 1.866 0.256 -0.3603 -0.1844 0.1769 +48043TIP3 H255737 10.016 1.753 0.354 0.3795 0.2754 0.8665 +48044TIP3 OH255738 1.123 3.047 1.994 0.8285 0.2125 0.0028 +48044TIP3 H155739 1.098 2.967 2.040 0.0331 0.1548 -0.5014 +48044TIP3 H255740 1.198 3.081 2.043 3.1750 -2.4166 -1.4534 +48045TIP3 OH255741 7.881 9.884 1.294 0.2905 -0.0649 -0.0714 +48045TIP3 H155742 7.862 9.923 1.209 -0.0953 -0.9809 -0.4134 +48045TIP3 H255743 7.942 9.946 1.335 0.7449 0.2171 -1.1399 +48046TIP3 OH255744 6.419 2.384 0.942 0.4249 -0.1603 -0.1431 +48046TIP3 H155745 6.407 2.476 0.921 -1.5889 -0.4041 -0.2271 +48046TIP3 H255746 6.385 2.375 1.031 0.1435 -0.9097 -0.3152 +48047TIP3 OH255747 2.741 10.055 3.388 -0.1312 -0.1232 0.3975 +48047TIP3 H155748 2.696 10.120 3.442 0.5612 -0.7645 1.7829 +48047TIP3 H255749 2.715 9.971 3.424 0.0883 -0.5817 -0.4931 +48048TIP3 OH255750 0.163 6.163 21.655 0.0787 0.4158 0.1124 +48048TIP3 H155751 0.127 6.074 21.655 -0.7383 0.7129 1.5890 +48048TIP3 H255752 0.257 6.152 21.667 0.1161 -0.2680 -0.7069 +48049TIP3 OH255753 4.188 4.600 1.040 0.2919 -0.9814 0.4699 +48049TIP3 H155754 4.101 4.565 1.063 -0.0029 -0.6003 -0.0456 +48049TIP3 H255755 4.249 4.538 1.079 -0.2008 -0.8695 1.4733 +48050TIP3 OH255756 6.000 6.569 20.614 0.0277 -0.0447 0.2882 +48050TIP3 H155757 6.038 6.532 20.534 1.3130 -1.0074 1.2870 +48050TIP3 H255758 5.912 6.531 20.617 0.2312 -0.6018 -0.2969 +48051TIP3 OH255759 3.251 4.435 20.620 0.2775 -0.1417 -0.3901 +48051TIP3 H155760 3.277 4.525 20.598 1.0408 -0.3072 -0.1892 +48051TIP3 H255761 3.177 4.446 20.679 -2.6192 0.3320 -3.7586 +48052TIP3 OH255762 8.568 6.355 2.676 0.3869 0.1794 -0.0605 +48052TIP3 H155763 8.589 6.262 2.677 0.8750 0.2860 0.1031 +48052TIP3 H255764 8.591 6.386 2.764 -0.0364 0.3954 -0.0237 +48053TIP3 OH255765 8.884 5.696 20.708 -0.0485 -0.7868 -0.2034 +48053TIP3 H155766 8.975 5.726 20.705 0.1822 -1.4571 -0.0832 +48053TIP3 H255767 8.837 5.755 20.648 0.2918 0.1291 0.4164 +48054TIP3 OH255768 6.123 5.922 2.364 0.1372 0.5005 -0.1221 +48054TIP3 H155769 6.205 5.968 2.348 1.4004 -1.2977 0.7400 +48054TIP3 H255770 6.137 5.834 2.328 0.0410 -1.0237 3.1742 +48055TIP3 OH255771 10.751 10.031 1.830 -0.3988 -0.2345 0.0643 +48055TIP3 H155772 10.672 9.977 1.825 -0.5222 -0.0903 0.4133 +48055TIP3 H255773 10.817 9.982 1.782 -1.0438 0.2605 -1.3665 +48056TIP3 OH255774 4.098 7.214 0.099 -1.6409 -0.0959 0.2430 +48056TIP3 H155775 4.165 7.270 0.136 -1.3207 -0.6458 0.5095 +48056TIP3 H255776 4.144 7.162 0.033 -1.6504 -0.9503 0.8974 +48057TIP3 OH255777 9.174 6.840 22.489 -0.0688 -0.0810 -0.2155 +48057TIP3 H155778 9.252 6.828 22.543 -0.6665 -2.2254 0.2626 +48057TIP3 H255779 9.197 6.802 22.404 0.6037 2.5945 -1.3391 +48058TIP3 OH255780 10.921 7.299 1.964 -0.9091 -0.0865 0.2150 +48058TIP3 H155781 10.975 7.239 2.016 2.1162 -0.4212 -2.9033 +48058TIP3 H255782 10.967 7.383 1.968 -0.3053 -0.2268 -2.0670 +48059TIP3 OH255783 6.427 2.963 0.525 -0.0045 0.2143 -0.0342 +48059TIP3 H155784 6.375 3.037 0.493 -0.0994 -0.3922 -1.3179 +48059TIP3 H255785 6.491 3.003 0.584 -1.8328 0.9948 1.5400 +48060TIP3 OH255786 7.749 1.940 21.690 0.0334 0.3636 -0.2377 +48060TIP3 H155787 7.741 2.013 21.629 -0.0609 0.6949 0.1661 +48060TIP3 H255788 7.831 1.956 21.735 -0.5792 0.8976 0.7204 +48061TIP3 OH255789 7.203 5.210 22.684 0.2193 -0.3343 -0.1562 +48061TIP3 H155790 7.258 5.134 22.701 1.9876 1.3359 2.1909 +48061TIP3 H255791 7.132 5.202 22.748 0.6666 0.1933 0.4169 +48062TIP3 OH255792 0.447 6.603 4.379 0.5799 0.1092 0.6792 +48062TIP3 H155793 0.501 6.535 4.419 -0.7416 -0.0585 2.3528 +48062TIP3 H255794 0.376 6.617 4.443 -0.9500 0.7902 -1.0783 +48063TIP3 OH255795 9.617 5.611 20.864 -0.4021 -0.1649 0.4845 +48063TIP3 H155796 9.561 5.653 20.799 -1.0412 1.1873 1.8579 +48063TIP3 H255797 9.701 5.656 20.855 1.0304 -2.9771 -2.3941 +48064TIP3 OH255798 0.981 1.117 19.853 0.1903 0.4413 0.9380 +48064TIP3 H155799 0.955 1.163 19.773 -1.0348 -1.8827 -0.0803 +48064TIP3 H255800 1.064 1.075 19.831 0.2440 0.4221 1.1705 +48065TIP3 OH255801 6.686 1.316 21.965 -0.0385 -0.1582 0.3619 +48065TIP3 H155802 6.769 1.345 21.927 -0.7162 0.4960 -0.6410 +48065TIP3 H255803 6.708 1.294 22.056 1.0678 0.7624 0.3321 +48066TIP3 OH255804 1.142 5.420 21.780 0.4031 -0.3523 -1.1579 +48066TIP3 H155805 1.048 5.406 21.779 0.8511 -4.8363 -2.0246 +48066TIP3 H255806 1.157 5.475 21.857 -2.7123 -1.8661 0.7369 +48067TIP3 OH255807 9.570 0.511 0.598 0.3506 -0.0175 -0.1902 +48067TIP3 H155808 9.624 0.507 0.519 -0.3587 -0.5024 -0.6655 +48067TIP3 H255809 9.562 0.605 0.616 -0.3829 0.1692 -1.3553 +48068TIP3 OH255810 10.900 1.587 1.635 0.5946 -0.1216 -0.0552 +48068TIP3 H155811 10.940 1.605 1.549 -0.4567 -1.1029 -0.7695 +48068TIP3 H255812 10.808 1.611 1.624 -0.3457 -3.3606 -0.3080 +48069TIP3 OH255813 1.820 7.752 0.544 -0.0977 0.3483 -0.4263 +48069TIP3 H155814 1.801 7.672 0.592 -0.9830 0.9571 0.2777 +48069TIP3 H255815 1.757 7.815 0.577 1.3554 1.6916 -0.0977 +48070TIP3 OH255816 0.848 2.341 0.138 0.5255 -0.7270 0.0192 +48070TIP3 H155817 0.813 2.390 0.063 -1.0636 1.3621 2.0158 +48070TIP3 H255818 0.782 2.275 0.158 0.8865 -1.1926 -0.2802 +48071TIP3 OH255819 11.311 8.855 3.572 -0.0664 0.2123 -0.1516 +48071TIP3 H155820 11.322 8.792 3.643 0.6748 -1.5325 -1.7189 +48071TIP3 H255821 11.350 8.812 3.495 0.0962 2.4215 -1.4083 +48072TIP3 OH255822 8.020 8.154 2.695 -0.1929 0.4465 -0.3340 +48072TIP3 H155823 8.028 8.154 2.600 -1.6113 0.0903 -0.4850 +48072TIP3 H255824 8.072 8.079 2.724 0.8603 1.0039 -0.7458 +48073TIP3 OH255825 5.805 6.719 0.702 -0.0959 -0.1654 0.1465 +48073TIP3 H155826 5.861 6.676 0.767 -0.3340 -0.0287 0.4452 +48073TIP3 H255827 5.864 6.739 0.629 -0.2236 -2.0689 -0.5290 +48074TIP3 OH255828 5.244 6.715 22.560 -0.2135 -0.3068 -0.0878 +48074TIP3 H155829 5.200 6.795 22.589 0.1591 1.4142 -3.7572 +48074TIP3 H255830 5.172 6.655 22.538 -0.7186 0.7806 -1.6029 +48075TIP3 OH255831 9.239 8.147 0.139 0.0488 0.0262 0.2442 +48075TIP3 H155832 9.212 8.074 0.194 -2.4234 1.1467 0.6466 +48075TIP3 H255833 9.324 8.121 0.104 -0.2125 -2.4971 1.3039 +48076TIP3 OH255834 1.568 1.784 3.657 0.3062 -0.4657 -0.4067 +48076TIP3 H155835 1.560 1.860 3.599 -0.1416 0.2501 0.5758 +48076TIP3 H255836 1.490 1.731 3.638 0.4598 -0.5328 -0.8675 +48077TIP3 OH255837 11.488 2.167 0.605 -0.2769 -0.3466 0.1772 +48077TIP3 H155838 11.454 2.079 0.585 0.6933 -0.2495 -2.2463 +48077TIP3 H255839 11.412 2.215 0.637 -1.9543 -0.8302 -2.7461 +48078TIP3 OH255840 11.487 8.321 21.471 0.4303 0.3688 0.4382 +48078TIP3 H155841 11.406 8.323 21.420 0.8669 1.2373 -0.2522 +48078TIP3 H255842 11.462 8.352 21.558 0.1613 1.3947 0.0057 +48079TIP3 OH255843 4.697 10.886 1.373 0.4502 0.5718 -0.6445 +48079TIP3 H155844 4.689 10.951 1.303 0.1924 -0.2309 -1.3832 +48079TIP3 H255845 4.619 10.832 1.364 -0.0455 0.9966 0.8601 +48080TIP3 OH255846 10.380 0.838 19.865 0.4007 0.0031 0.3867 +48080TIP3 H155847 10.311 0.859 19.801 1.1874 2.0807 0.1499 +48080TIP3 H255848 10.453 0.808 19.812 1.0045 1.5928 0.2585 +48081TIP3 OH255849 3.740 1.957 21.425 -0.1622 0.2858 0.3883 +48081TIP3 H155850 3.832 1.974 21.444 1.1070 -0.1145 -4.1304 +48081TIP3 H255851 3.719 2.017 21.353 -2.5918 -1.3680 -0.4032 +48082TIP3 OH255852 4.175 1.335 19.963 -0.0296 0.8398 0.1369 +48082TIP3 H155853 4.195 1.416 20.009 1.8449 0.6293 -0.2170 +48082TIP3 H255854 4.173 1.360 19.871 -1.5150 0.8457 0.1573 +48083TIP3 OH255855 4.676 3.269 22.137 -0.5473 -0.1162 0.9477 +48083TIP3 H155856 4.687 3.326 22.060 0.4911 1.2875 2.0930 +48083TIP3 H255857 4.599 3.215 22.116 0.8458 -1.1985 -1.9254 +48084TIP3 OH255858 5.709 4.003 0.564 0.4891 -0.1750 -0.1582 +48084TIP3 H155859 5.644 4.038 0.503 0.4801 -0.2219 -0.1754 +48084TIP3 H255860 5.721 4.073 0.628 -0.5532 -0.6656 0.5991 +48085TIP3 OH255861 2.993 1.535 20.566 -0.2656 0.4480 0.1494 +48085TIP3 H155862 2.935 1.484 20.509 2.3755 -1.8525 -0.7428 +48085TIP3 H255863 2.998 1.621 20.524 -0.2811 -0.4372 -1.7803 +48086TIP3 OH255864 9.175 10.331 2.192 0.2904 -0.0869 -0.1621 +48086TIP3 H155865 9.231 10.395 2.236 0.8625 0.0539 -1.0691 +48086TIP3 H255866 9.229 10.254 2.181 0.1191 -0.1638 -0.4990 +48087TIP3 OH255867 0.491 2.918 2.801 0.2194 -0.5164 0.0081 +48087TIP3 H155868 0.431 2.864 2.749 -1.3746 0.4539 0.7568 +48087TIP3 H255869 0.435 2.983 2.842 1.7456 0.1335 1.1632 +48088TIP3 OH255870 4.953 4.941 0.930 0.4872 -0.4538 -0.1353 +48088TIP3 H155871 4.928 5.027 0.897 0.6871 0.3984 1.7905 +48088TIP3 H255872 4.963 4.954 1.025 2.3301 -2.1589 -0.0366 +48089TIP3 OH255873 10.295 4.104 0.356 0.3206 0.5568 -0.4645 +48089TIP3 H155874 10.324 4.142 0.439 2.1418 -0.5474 -0.5371 +48089TIP3 H255875 10.241 4.030 0.381 3.6173 -1.9567 -0.0118 +48090TIP3 OH255876 9.108 3.261 22.903 -0.5099 -0.3560 0.0604 +48090TIP3 H155877 9.071 3.191 22.957 0.1973 -0.9304 -0.1787 +48090TIP3 H255878 9.037 3.286 22.843 -1.1123 -0.1090 0.8691 +48091TIP3 OH255879 9.551 2.068 1.824 0.2871 0.6221 0.0071 +48091TIP3 H155880 9.471 2.069 1.878 0.2366 3.6269 0.0887 +48091TIP3 H255881 9.519 2.053 1.735 -0.2906 0.9661 0.1483 +48092TIP3 OH255882 1.600 6.867 0.581 0.1038 -0.0449 -0.2567 +48092TIP3 H155883 1.585 6.785 0.535 -1.8725 -0.0025 0.1887 +48092TIP3 H255884 1.512 6.901 0.598 0.7397 0.4808 2.5440 +48093TIP3 OH255885 1.336 2.088 2.950 0.5424 -0.1377 -0.1038 +48093TIP3 H155886 1.413 2.097 3.006 0.3801 -0.2709 0.1442 +48093TIP3 H255887 1.262 2.105 3.008 0.3588 -0.5672 -0.2068 +48094TIP3 OH255888 3.485 5.622 1.084 0.3692 0.4951 -0.5684 +48094TIP3 H155889 3.535 5.701 1.065 1.2039 0.4455 1.2467 +48094TIP3 H255890 3.439 5.642 1.166 -0.2471 -0.5329 -0.6462 +48095TIP3 OH255891 3.375 8.619 2.802 0.6041 -0.1070 0.2604 +48095TIP3 H155892 3.299 8.663 2.840 1.6163 0.3959 1.8115 +48095TIP3 H255893 3.373 8.531 2.842 1.5318 0.3400 1.3428 +48096TIP3 OH255894 3.741 8.221 0.094 -0.2313 -0.5561 -0.3374 +48096TIP3 H155895 3.809 8.281 0.125 -1.2905 0.7517 -0.4401 +48096TIP3 H255896 3.779 8.179 0.017 0.8842 -0.7182 0.2830 +48097TIP3 OH255897 9.929 4.712 2.880 0.3899 -0.2490 -0.5024 +48097TIP3 H155898 9.874 4.640 2.847 -1.3072 0.2566 1.0254 +48097TIP3 H255899 9.937 4.772 2.806 1.1554 -1.5897 -1.5523 +48098TIP3 OH255900 6.753 2.509 20.592 0.4946 0.1192 -0.3642 +48098TIP3 H155901 6.809 2.582 20.618 1.2673 -0.0536 -1.4679 +48098TIP3 H255902 6.814 2.442 20.562 -0.1951 -1.0825 0.8275 +48099TIP3 OH255903 11.060 7.606 20.153 -0.3336 -0.5024 -0.3962 +48099TIP3 H155904 11.029 7.610 20.062 1.2976 -0.3501 -0.9790 +48099TIP3 H255905 11.147 7.646 20.150 0.4490 -2.0047 0.9131 +48100TIP3 OH255906 8.854 8.599 2.700 0.1568 0.6366 0.5916 +48100TIP3 H155907 8.786 8.666 2.701 -0.0786 0.4539 -0.9022 +48100TIP3 H255908 8.807 8.517 2.713 -0.4013 0.1993 -3.0648 +48101TIP3 OH255909 1.932 1.023 3.412 -0.3020 0.4849 0.7983 +48101TIP3 H155910 1.928 1.093 3.477 -2.6784 -0.0487 1.3371 +48101TIP3 H255911 1.910 0.944 3.461 -0.2639 -0.2307 -0.3065 +48102TIP3 OH255912 4.950 1.888 22.443 0.2176 -0.0862 -0.1388 +48102TIP3 H155913 5.043 1.876 22.461 0.0078 0.5190 1.5744 +48102TIP3 H255914 4.931 1.977 22.473 -0.1959 1.2311 -3.7678 +48103TIP3 OH255915 3.111 10.961 2.000 -0.5990 0.1793 -0.1386 +48103TIP3 H155916 3.091 10.972 2.092 -1.1324 -0.3179 -0.1932 +48103TIP3 H255917 3.028 10.938 1.959 0.0755 -2.3163 -0.3004 +48104TIP3 OH255918 10.532 4.787 3.753 -0.8781 0.0257 -0.5658 +48104TIP3 H155919 10.527 4.851 3.682 0.2267 1.6208 0.7432 +48104TIP3 H255920 10.448 4.795 3.798 -1.6130 -1.0408 -1.6615 +48105TIP3 OH255921 2.572 9.809 0.394 0.2417 0.4376 0.1887 +48105TIP3 H155922 2.590 9.716 0.409 -0.3296 0.3139 0.1274 +48105TIP3 H255923 2.624 9.854 0.460 -0.0302 0.0357 0.6872 +48106TIP3 OH255924 3.376 2.152 3.107 -0.1364 0.7122 -0.1751 +48106TIP3 H155925 3.312 2.119 3.170 -0.3223 -1.1066 -1.2504 +48106TIP3 H255926 3.460 2.116 3.135 0.3785 2.5654 0.8538 +48107TIP3 OH255927 9.112 1.695 20.116 -0.2186 0.6083 -0.0677 +48107TIP3 H155928 9.080 1.751 20.188 -1.4633 0.1994 -0.2917 +48107TIP3 H255929 9.051 1.711 20.044 -0.6560 -1.0995 -0.1084 +48108TIP3 OH255930 9.387 4.205 4.451 -0.5289 0.4246 0.3976 +48108TIP3 H155931 9.426 4.284 4.414 -0.3805 0.3646 0.4276 +48108TIP3 H255932 9.457 4.140 4.448 -1.1260 -0.2050 -1.1811 +48109TIP3 OH255933 9.722 0.304 2.016 0.5325 -0.4477 -0.0818 +48109TIP3 H155934 9.760 0.223 1.981 -1.6823 -1.6847 0.1530 +48109TIP3 H255935 9.630 0.282 2.031 0.3235 1.5205 1.9537 +48110TIP3 OH255936 0.552 8.317 1.753 -0.1360 -0.1370 0.0707 +48110TIP3 H155937 0.638 8.350 1.726 0.0208 -1.1988 -0.7820 +48110TIP3 H255938 0.499 8.321 1.673 -1.6504 2.7012 1.0431 +48111TIP3 OH255939 10.708 4.314 1.632 0.3807 0.4120 0.0378 +48111TIP3 H155940 10.643 4.244 1.621 -1.0170 1.7278 -0.4507 +48111TIP3 H255941 10.695 4.344 1.722 -0.2766 1.1967 -0.2998 +48112TIP3 OH255942 6.307 6.202 1.402 0.8747 0.0939 0.4300 +48112TIP3 H155943 6.362 6.144 1.455 -0.0844 -1.3326 -0.0629 +48112TIP3 H255944 6.217 6.171 1.419 0.3945 1.0362 -0.3453 +48113TIP3 OH255945 10.075 5.572 22.969 0.3353 0.3669 0.0778 +48113TIP3 H155946 10.094 5.490 23.015 -0.5625 -0.2054 -0.5369 +48113TIP3 H255947 9.979 5.577 22.970 0.4042 1.8165 0.7990 +48114TIP3 OH255948 4.345 9.192 1.612 0.3941 0.3313 0.1140 +48114TIP3 H155949 4.419 9.244 1.582 1.9910 -1.7066 0.3736 +48114TIP3 H255950 4.383 9.125 1.668 -1.8210 0.0921 1.4626 +48115TIP3 OH255951 2.073 9.175 20.154 0.0488 0.0080 -0.2021 +48115TIP3 H155952 2.024 9.108 20.202 -0.0750 0.2238 -0.0235 +48115TIP3 H255953 2.065 9.149 20.062 0.5947 -0.6100 -0.0829 +48116TIP3 OH255954 1.253 1.426 20.406 0.0400 -0.0027 -0.1763 +48116TIP3 H155955 1.163 1.458 20.409 0.4466 1.2217 -0.5841 +48116TIP3 H255956 1.305 1.503 20.385 1.2102 -0.6608 0.2546 +48117TIP3 OH255957 4.273 4.754 1.853 -0.4706 1.1872 -0.4740 +48117TIP3 H155958 4.251 4.669 1.890 -0.2785 -0.0408 -2.9467 +48117TIP3 H255959 4.352 4.781 1.900 -0.9031 0.3238 0.7919 +48118TIP3 OH255960 8.997 6.747 2.083 0.2470 -0.4180 0.8013 +48118TIP3 H155961 8.909 6.709 2.080 -0.1557 0.4858 0.6348 +48118TIP3 H255962 8.992 6.813 2.152 0.0528 1.3376 -0.7865 +48119TIP3 OH255963 11.397 8.990 21.719 -0.0373 -0.3989 -0.2836 +48119TIP3 H155964 11.437 9.011 21.635 -0.2870 -0.6198 -0.4588 +48119TIP3 H255965 11.313 8.950 21.697 1.1292 -3.1960 -0.0259 +48120TIP3 OH255966 3.772 3.776 2.198 -0.3502 0.0500 -0.7576 +48120TIP3 H155967 3.820 3.715 2.253 -1.4119 -0.3204 -0.2180 +48120TIP3 H255968 3.736 3.723 2.127 0.5641 0.4363 -1.5377 +48121TIP3 OH255969 5.564 7.846 2.373 0.3075 0.4564 -0.2923 +48121TIP3 H155970 5.538 7.791 2.446 0.3270 -0.0700 -0.6752 +48121TIP3 H255971 5.493 7.910 2.364 0.6243 0.9514 0.6063 +48122TIP3 OH255972 10.152 0.210 1.929 0.0909 -0.2470 0.1411 +48122TIP3 H155973 10.212 0.136 1.931 0.4881 0.0668 -0.0051 +48122TIP3 H255974 10.135 0.231 2.021 2.9260 1.8318 0.3140 +48123TIP3 OH255975 8.552 2.940 22.628 -0.1884 -0.0346 0.0164 +48123TIP3 H155976 8.522 3.003 22.563 -1.4556 0.6536 1.2055 +48123TIP3 H255977 8.581 2.864 22.577 0.8374 1.2641 -1.4168 +48124TIP3 OH255978 0.494 3.287 0.164 0.1349 0.0251 -0.0117 +48124TIP3 H155979 0.434 3.268 0.236 0.9319 0.5309 0.8130 +48124TIP3 H255980 0.570 3.231 0.182 -0.1794 -0.8119 -1.1899 +48125TIP3 OH255981 9.815 1.427 2.197 -0.0488 0.1671 0.1354 +48125TIP3 H155982 9.770 1.466 2.122 0.2903 -0.6321 -0.5042 +48125TIP3 H255983 9.899 1.472 2.201 0.9876 -1.4546 -1.5504 +48126TIP3 OH255984 4.414 8.569 2.935 0.0390 0.2757 0.1621 +48126TIP3 H155985 4.351 8.608 2.875 0.1701 0.7242 0.3120 +48126TIP3 H255986 4.388 8.600 3.021 -0.6809 -1.0620 0.4654 +48127TIP3 OH255987 9.100 8.626 21.867 0.2915 0.1332 0.3915 +48127TIP3 H155988 9.126 8.564 21.799 -1.8938 -0.7727 0.2981 +48127TIP3 H255989 9.076 8.705 21.819 -1.0881 -0.4500 0.0563 +48128TIP3 OH255990 4.286 2.140 21.519 -0.1919 -0.0476 -0.0578 +48128TIP3 H155991 4.296 2.125 21.613 -0.3606 -0.4324 -0.1004 +48128TIP3 H255992 4.318 2.229 21.505 0.1362 -0.1066 0.3125 +48129TIP3 OH255993 1.609 1.037 21.337 -0.6609 0.4150 -0.5235 +48129TIP3 H155994 1.601 0.998 21.425 -1.8259 0.9104 -0.3989 +48129TIP3 H255995 1.649 0.968 21.284 3.0040 1.0806 1.0321 +48130TIP3 OH255996 8.599 8.160 22.961 -0.5970 0.5280 -0.6262 +48130TIP3 H155997 8.579 8.163 23.054 -0.1651 0.0990 -0.5135 +48130TIP3 H255998 8.518 8.134 22.919 -0.1117 -2.1191 -0.1008 +48131TIP3 OH255999 0.133 10.691 1.629 0.1505 0.7525 -0.2564 +48131TIP3 H156000 0.209 10.658 1.581 -0.1580 1.3978 -1.2112 +48131TIP3 H256001 0.124 10.782 1.601 -0.0800 1.1293 0.9911 +48132TIP3 OH256002 0.282 5.084 22.903 -0.0195 -0.1397 0.4389 +48132TIP3 H156003 0.319 5.148 22.963 -0.4041 2.7068 -2.1217 +48132TIP3 H256004 0.189 5.081 22.926 0.0434 -0.0228 0.7183 +48133TIP3 OH256005 2.210 4.704 2.415 0.2451 0.8389 -0.0229 +48133TIP3 H156006 2.168 4.732 2.334 -1.4561 0.4245 0.6788 +48133TIP3 H256007 2.233 4.612 2.399 -0.0736 0.7617 -0.0449 +48134TIP3 OH256008 5.036 0.794 0.829 0.3162 0.0661 0.9748 +48134TIP3 H156009 5.065 0.710 0.794 -0.0124 0.1412 0.5175 +48134TIP3 H256010 4.958 0.816 0.778 1.4009 1.4900 -0.1551 +48135TIP3 OH256011 7.925 7.667 21.946 0.1339 -0.2141 -0.6465 +48135TIP3 H156012 7.868 7.590 21.945 -0.2357 0.0557 -0.7957 +48135TIP3 H256013 7.986 7.652 22.018 0.4707 -0.9364 -1.0709 +48136TIP3 OH256014 6.577 3.385 0.297 -0.0850 0.7673 0.7122 +48136TIP3 H156015 6.660 3.339 0.285 -1.1738 -1.5839 1.7324 +48136TIP3 H256016 6.602 3.478 0.302 2.0597 0.5474 -2.7488 +48137TIP3 OH256017 1.520 10.302 2.709 -0.2552 0.1639 -0.8723 +48137TIP3 H156018 1.485 10.290 2.798 -1.3996 -0.2576 -1.3631 +48137TIP3 H256019 1.572 10.382 2.715 -0.1838 0.0541 0.2157 +48138TIP3 OH256020 0.594 4.463 22.066 -0.1095 0.3840 -0.0529 +48138TIP3 H156021 0.589 4.485 21.973 -0.2463 1.5534 0.2088 +48138TIP3 H256022 0.506 4.433 22.090 0.2486 -1.1618 -0.5711 +48139TIP3 OH256023 11.453 8.897 3.086 -0.0088 0.5451 0.0071 +48139TIP3 H156024 11.447 8.859 2.998 -0.5693 2.0960 -0.6575 +48139TIP3 H256025 11.386 8.965 3.087 -0.2174 0.3653 1.7548 +48140TIP3 OH256026 1.413 5.639 3.634 0.1811 -0.5764 -0.3137 +48140TIP3 H156027 1.408 5.733 3.616 0.1409 -0.7586 -1.2885 +48140TIP3 H256028 1.456 5.634 3.720 1.3371 0.2942 -0.8160 +48141TIP3 OH256029 7.297 4.358 19.742 -0.5828 -0.4544 -0.3800 +48141TIP3 H156030 7.341 4.443 19.745 -0.2901 -0.6252 0.5438 +48141TIP3 H256031 7.326 4.313 19.821 -1.9535 -0.8083 -0.0390 +48142TIP3 OH256032 9.754 8.177 21.747 -0.0522 0.0174 0.2806 +48142TIP3 H156033 9.803 8.242 21.797 0.6242 1.1416 -1.7206 +48142TIP3 H256034 9.791 8.093 21.773 1.5462 0.7019 0.3171 +48143TIP3 OH256035 9.987 2.059 1.512 0.0424 -0.3353 0.1816 +48143TIP3 H156036 10.040 2.016 1.444 0.6237 -0.6264 0.8113 +48143TIP3 H256037 9.907 2.006 1.516 -0.2716 0.0538 -0.7112 +48144TIP3 OH256038 8.691 7.994 21.919 0.5628 -0.6648 0.8237 +48144TIP3 H156039 8.603 7.961 21.940 -0.0408 -0.0857 -0.6718 +48144TIP3 H256040 8.726 7.931 21.857 0.8105 -0.3785 0.6702 +48145TIP3 OH256041 2.387 8.918 23.345 -0.5952 -0.1772 -0.0240 +48145TIP3 H156042 2.346 8.874 23.271 0.0033 -1.4169 0.3490 +48145TIP3 H256043 2.467 8.868 23.361 -0.1405 0.7550 0.7496 +48146TIP3 OH256044 0.660 4.806 3.377 0.6501 0.1248 -1.1261 +48146TIP3 H156045 0.566 4.811 3.359 -0.0602 -0.3112 2.0052 +48146TIP3 H256046 0.676 4.714 3.399 1.5197 0.4556 -0.2830 +48147TIP3 OH256047 11.110 8.339 22.768 0.3092 -0.3318 -0.0058 +48147TIP3 H156048 11.096 8.252 22.806 0.4020 0.0859 1.0361 +48147TIP3 H256049 11.184 8.328 22.709 0.8805 -0.7883 0.7791 +48148TIP3 OH256050 0.279 7.038 2.788 0.6537 0.2314 -0.5627 +48148TIP3 H156051 0.349 7.042 2.853 0.1477 -0.6381 0.0593 +48148TIP3 H256052 0.322 7.008 2.708 0.7014 -2.2058 0.3047 +48149TIP3 OH256053 1.650 2.973 2.517 0.1832 0.0121 -0.2680 +48149TIP3 H156054 1.740 3.004 2.505 0.5667 -0.5007 1.1183 +48149TIP3 H256055 1.638 2.907 2.449 1.6150 -1.4732 0.8462 +48150TIP3 OH256056 2.083 1.863 22.815 0.9563 0.0387 -0.3134 +48150TIP3 H156057 2.013 1.798 22.819 0.5272 0.5812 2.5853 +48150TIP3 H256058 2.157 1.815 22.776 0.2837 -1.8125 0.5515 +48151TIP3 OH256059 6.244 7.893 2.702 -0.0603 -0.5697 0.2757 +48151TIP3 H156060 6.253 7.911 2.608 0.6071 2.8070 0.8638 +48151TIP3 H256061 6.328 7.920 2.740 -1.6374 1.9972 2.2631 +48152TIP3 OH256062 8.453 7.697 0.728 0.3567 -0.3697 0.3315 +48152TIP3 H156063 8.402 7.647 0.665 -0.6201 1.0942 -0.0769 +48152TIP3 H256064 8.537 7.651 0.732 -0.7140 -2.4349 0.5087 +48153TIP3 OH256065 0.235 7.081 0.309 0.3037 0.4251 0.6601 +48153TIP3 H156066 0.204 6.992 0.324 1.3120 -0.4219 -1.8247 +48153TIP3 H256067 0.156 7.131 0.288 0.0335 -0.7110 -1.2692 +48154TIP3 OH256068 6.964 0.129 2.019 0.9685 -0.1934 0.0430 +48154TIP3 H156069 6.980 0.041 2.054 0.6831 -1.6965 -3.2155 +48154TIP3 H256070 7.050 0.159 1.989 0.6686 -0.6576 -1.3948 +48155TIP3 OH256071 2.233 7.085 20.953 -0.1691 -0.2811 -0.1145 +48155TIP3 H156072 2.172 7.155 20.977 0.9037 0.5880 0.1988 +48155TIP3 H256073 2.279 7.064 21.035 -1.0748 -2.0061 0.0057 +48156TIP3 OH256074 4.771 1.886 3.283 0.0154 0.2040 0.3740 +48156TIP3 H156075 4.847 1.870 3.339 -0.0025 -2.8385 -0.2990 +48156TIP3 H256076 4.799 1.858 3.196 -1.4873 0.2395 -0.1452 +48157TIP3 OH256077 2.139 3.218 2.899 0.0801 -0.0404 -0.6580 +48157TIP3 H156078 2.134 3.284 2.830 -0.7446 0.1176 -0.4539 +48157TIP3 H256079 2.140 3.134 2.853 1.3859 0.1007 -0.9317 +48158TIP3 OH256080 5.463 6.009 20.079 -0.3023 0.4930 -0.6464 +48158TIP3 H156081 5.480 5.925 20.038 -2.2416 -0.8328 1.0340 +48158TIP3 H256082 5.527 6.016 20.150 -0.7116 -0.0314 -0.2165 +48159TIP3 OH256083 10.330 6.015 21.157 -0.2571 -0.0072 -0.0989 +48159TIP3 H156084 10.388 6.029 21.083 -0.6804 -1.8364 -0.8417 +48159TIP3 H256085 10.341 6.092 21.212 1.4165 0.5629 -1.1680 +48160TIP3 OH256086 3.943 4.576 20.101 -0.3085 0.0946 -0.1467 +48160TIP3 H156087 3.960 4.508 20.165 -3.4711 -0.9391 -0.2390 +48160TIP3 H256088 3.911 4.529 20.024 -1.5931 1.6077 -0.5907 +48161TIP3 OH256089 0.116 2.604 1.759 0.0798 -0.1628 0.4008 +48161TIP3 H156090 0.211 2.606 1.768 -0.0037 -0.1684 1.3178 +48161TIP3 H256091 0.097 2.515 1.731 0.3160 -0.2546 0.5291 +48162TIP3 OH256092 6.020 8.127 4.208 -0.5927 0.0089 0.2743 +48162TIP3 H156093 5.958 8.074 4.258 -0.6435 -1.3410 -1.1458 +48162TIP3 H256094 6.044 8.072 4.134 1.8918 0.7160 0.4798 +48163TIP3 OH256095 7.810 2.089 3.166 -0.3410 -0.2534 -0.2081 +48163TIP3 H156096 7.835 2.127 3.250 -3.4175 1.2573 0.1843 +48163TIP3 H256097 7.869 2.015 3.154 0.8394 0.0628 2.7910 +48164TIP3 OH256098 1.571 7.557 1.304 -0.2542 0.0584 -0.0486 +48164TIP3 H156099 1.476 7.547 1.311 -0.6530 2.7551 -0.5928 +48164TIP3 H256100 1.601 7.558 1.395 -0.8388 0.0015 0.1501 +48165TIP3 OH256101 8.020 3.510 0.405 -0.1990 0.1419 -0.1089 +48165TIP3 H156102 8.028 3.564 0.327 -0.9232 -0.3072 -0.4992 +48165TIP3 H256103 7.927 3.490 0.411 -0.0045 -0.6662 0.3039 +48166TIP3 OH256104 8.661 4.121 3.139 -0.3154 -0.1883 -0.0433 +48166TIP3 H156105 8.597 4.157 3.199 0.4729 0.6100 0.3439 +48166TIP3 H256106 8.615 4.114 3.055 -0.5114 1.7929 -0.1562 +48167TIP3 OH256107 0.795 9.150 22.986 0.3673 -0.4314 -0.3316 +48167TIP3 H156108 0.758 9.145 23.074 0.6488 -0.2883 -0.2057 +48167TIP3 H256109 0.723 9.184 22.932 0.8082 1.4348 0.2072 +48168TIP3 OH256110 2.599 1.328 19.324 -0.4708 0.4428 -0.3541 +48168TIP3 H156111 2.591 1.406 19.379 -0.4577 0.5682 -0.5308 +48168TIP3 H256112 2.564 1.354 19.239 0.4631 0.5628 -0.7111 +48169TIP3 OH256113 9.154 1.148 19.604 0.0235 -0.1845 0.5789 +48169TIP3 H156114 9.221 1.215 19.619 -0.1304 0.0974 0.0234 +48169TIP3 H256115 9.196 1.085 19.545 -0.2822 0.1339 0.0097 +48170TIP3 OH256116 1.509 1.775 2.978 -0.1297 0.0924 0.4267 +48170TIP3 H156117 1.572 1.735 2.918 -0.8665 -0.9332 0.3011 +48170TIP3 H256118 1.424 1.744 2.947 -0.5722 0.0385 1.6375 +48171TIP3 OH256119 9.143 4.652 2.074 -0.5602 -0.1372 0.1127 +48171TIP3 H156120 9.105 4.662 2.162 -1.0599 -1.0149 0.0033 +48171TIP3 H256121 9.149 4.557 2.061 1.3509 -0.0408 -0.0183 +48172TIP3 OH256122 10.877 9.667 1.094 -0.1800 -0.9247 -0.1843 +48172TIP3 H156123 10.915 9.631 1.174 -0.7122 -1.1434 -0.0293 +48172TIP3 H256124 10.796 9.709 1.123 0.3571 0.2783 -0.3790 +48173TIP3 OH256125 10.136 9.268 3.184 -0.2202 -0.2120 -0.6311 +48173TIP3 H156126 10.082 9.189 3.182 -3.1676 1.6009 0.6836 +48173TIP3 H256127 10.113 9.315 3.104 -1.8278 1.2009 0.5621 +48174TIP3 OH256128 3.937 11.147 0.916 0.0490 0.9515 0.1511 +48174TIP3 H156129 3.866 11.203 0.885 -0.8231 0.7249 1.6261 +48174TIP3 H256130 3.984 11.201 0.980 -0.0369 0.4430 0.6550 +48175TIP3 OH256131 3.794 8.311 0.980 -0.2088 -0.2542 -0.2399 +48175TIP3 H156132 3.845 8.269 0.910 -0.2373 0.5543 -0.7498 +48175TIP3 H256133 3.800 8.249 1.054 0.8886 -0.5154 -0.5331 +48176TIP3 OH256134 8.296 2.737 22.481 -0.1925 -0.2085 0.1093 +48176TIP3 H156135 8.254 2.823 22.479 2.6489 1.3196 0.3022 +48176TIP3 H256136 8.321 2.720 22.391 0.8613 0.0857 0.3274 +48177TIP3 OH256137 6.876 4.768 22.338 0.0456 0.5581 0.2386 +48177TIP3 H156138 6.899 4.676 22.324 0.4251 0.6103 0.5049 +48177TIP3 H256139 6.816 4.767 22.412 -1.1575 0.3820 -0.7057 +48178TIP3 OH256140 0.837 5.375 19.245 0.5533 -0.5809 -0.2647 +48178TIP3 H156141 0.744 5.368 19.263 1.0092 -1.4354 2.1131 +48178TIP3 H256142 0.852 5.468 19.229 -0.0854 0.4393 3.8662 +48179TIP3 OH256143 10.524 6.836 22.165 -0.1588 -0.2819 -0.0932 +48179TIP3 H156144 10.446 6.839 22.108 -0.5206 -2.8529 0.1798 +48179TIP3 H256145 10.597 6.846 22.104 -0.6322 0.3342 -0.5837 +48180TIP3 OH256146 4.971 8.309 4.199 0.0497 -0.1822 0.0605 +48180TIP3 H156147 4.987 8.390 4.248 2.4267 -1.0799 0.9102 +48180TIP3 H256148 4.880 8.315 4.171 -1.1103 0.9009 3.6562 +48181TIP3 OH256149 11.106 9.230 21.685 0.4082 0.2305 -0.0444 +48181TIP3 H156150 11.061 9.314 21.682 3.3792 1.9667 0.6015 +48181TIP3 H256151 11.039 9.166 21.660 -1.6931 2.8574 -1.6098 +48182TIP3 OH256152 8.048 3.354 1.801 0.4810 0.6422 -0.1116 +48182TIP3 H156153 8.069 3.367 1.894 0.9090 2.9733 -0.4548 +48182TIP3 H256154 8.109 3.286 1.772 1.3346 0.8875 1.0072 +48183TIP3 OH256155 9.340 2.891 23.555 0.4226 0.2539 0.5038 +48183TIP3 H156156 9.431 2.859 23.551 0.8165 1.3988 -0.3008 +48183TIP3 H256157 9.328 2.938 23.473 -0.2463 1.8024 1.4294 +48184TIP3 OH256158 2.023 3.743 20.630 0.0894 -0.1037 -0.2558 +48184TIP3 H156159 2.008 3.816 20.570 2.1982 -0.5503 -1.4336 +48184TIP3 H256160 1.991 3.666 20.582 1.0004 -0.3518 -0.4870 +48185TIP3 OH256161 5.739 1.286 2.667 -0.3898 -1.0464 -0.0754 +48185TIP3 H156162 5.660 1.239 2.696 -0.4254 -0.5062 0.7529 +48185TIP3 H256163 5.811 1.227 2.689 -0.4743 -0.9731 0.4138 +48186TIP3 OH256164 1.383 6.987 21.365 0.3584 0.3902 -0.8675 +48186TIP3 H156165 1.367 7.080 21.346 0.8237 0.7784 0.4690 +48186TIP3 H256166 1.381 6.944 21.280 0.3062 1.6597 -1.5329 +48187TIP3 OH256167 1.322 9.579 21.078 0.1057 0.2418 -0.9005 +48187TIP3 H156168 1.320 9.639 21.004 -0.3970 1.6873 0.2288 +48187TIP3 H256169 1.353 9.496 21.042 1.3757 1.3335 -2.4036 +48188TIP3 OH256170 2.006 6.640 20.512 0.5053 -0.4050 0.4357 +48188TIP3 H156171 2.073 6.708 20.515 -0.3640 0.4769 0.3900 +48188TIP3 H256172 2.035 6.575 20.576 1.1850 0.1658 0.7230 +48189TIP3 OH256173 1.752 1.699 2.011 -0.0600 -0.6636 -0.6859 +48189TIP3 H156174 1.748 1.700 1.915 1.2428 -1.6765 -0.7813 +48189TIP3 H256175 1.695 1.627 2.037 0.2426 -0.9304 -0.7558 +48190TIP3 OH256176 7.337 0.249 22.269 -0.5663 -0.2085 0.5833 +48190TIP3 H156177 7.375 0.336 22.262 -0.4309 -0.1106 2.1378 +48190TIP3 H256178 7.338 0.215 22.179 1.5609 0.4632 0.2960 +48191TIP3 OH256179 1.786 3.100 20.785 -0.4542 0.2724 0.0822 +48191TIP3 H156180 1.696 3.092 20.754 -0.6827 3.9085 -0.7172 +48191TIP3 H256181 1.794 3.035 20.855 -3.6055 -0.3763 -0.0407 +48192TIP3 OH256182 1.361 4.700 2.489 0.0053 -0.1043 0.1601 +48192TIP3 H156183 1.309 4.626 2.521 -1.7713 1.7085 1.7370 +48192TIP3 H256184 1.340 4.706 2.396 1.0500 -2.1906 -0.2772 +48193TIP3 OH256185 9.538 11.534 21.032 0.2073 0.2054 -0.0046 +48193TIP3 H156186 9.535 11.628 21.015 -0.3139 0.0819 -0.6424 +48193TIP3 H256187 9.447 11.505 21.025 0.3324 -0.3130 0.4032 +48194TIP3 OH256188 5.279 11.583 20.585 -0.1584 -0.0904 0.0052 +48194TIP3 H156189 5.206 11.610 20.529 1.5731 -0.0748 -2.4219 +48194TIP3 H256190 5.294 11.491 20.562 -0.1215 -0.4123 1.2903 +48195TIP3 OH256191 4.183 5.497 21.825 -0.3454 -0.2091 -0.0328 +48195TIP3 H156192 4.198 5.418 21.877 -0.1855 -0.6426 -0.7152 +48195TIP3 H256193 4.231 5.565 21.871 0.7693 -0.8294 -0.2359 +48196TIP3 OH256194 1.686 0.057 2.131 -0.4345 0.1001 -0.1907 +48196TIP3 H156195 1.599 0.016 2.132 -0.3500 -0.0677 0.3929 +48196TIP3 H256196 1.729 0.018 2.055 1.0189 -3.8725 2.3323 +48197TIP3 OH256197 4.962 5.945 3.783 0.6908 -0.0544 -0.0958 +48197TIP3 H156198 4.982 6.023 3.731 0.2931 0.5653 0.6542 +48197TIP3 H256199 5.010 5.958 3.865 1.6524 -1.2192 -0.4407 +48198TIP3 OH256200 1.248 8.298 1.404 0.1818 -0.1077 0.4634 +48198TIP3 H156201 1.244 8.203 1.392 1.0330 -0.3700 2.0482 +48198TIP3 H256202 1.287 8.310 1.490 -0.2622 1.6885 0.4565 +48199TIP3 OH256203 5.659 7.622 20.075 -0.1285 -0.1935 -0.1359 +48199TIP3 H156204 5.656 7.612 20.170 1.1181 2.2134 0.2335 +48199TIP3 H256205 5.583 7.677 20.054 -0.2604 -0.5102 -0.4928 +48200TIP3 OH256206 5.094 3.978 3.197 -0.2211 0.1249 -0.5470 +48200TIP3 H156207 5.077 3.886 3.178 -0.4001 0.3228 -1.3714 +48200TIP3 H256208 5.008 4.016 3.213 0.0195 -0.5679 3.4191 +48201TIP3 OH256209 1.314 2.637 1.205 -0.3349 -0.0259 0.4480 +48201TIP3 H156210 1.238 2.615 1.259 -0.2736 -1.1022 0.1326 +48201TIP3 H256211 1.280 2.642 1.116 -0.3824 1.4513 0.5324 +48202TIP3 OH256212 8.627 0.121 1.204 0.4823 0.5521 0.3999 +48202TIP3 H156213 8.618 0.216 1.194 0.9099 0.4379 -1.3538 +48202TIP3 H256214 8.575 0.084 1.133 -1.6305 -0.6595 2.4033 +48203TIP3 OH256215 3.444 2.520 2.168 0.4706 0.0401 0.3855 +48203TIP3 H156216 3.449 2.442 2.224 2.0378 -0.2949 -0.1674 +48203TIP3 H256217 3.531 2.560 2.173 -0.3079 1.7861 0.6621 +48204TIP3 OH256218 6.757 3.206 2.758 0.1165 -0.0633 0.2084 +48204TIP3 H156219 6.724 3.293 2.736 -0.7651 0.0537 1.8385 +48204TIP3 H256220 6.745 3.155 2.678 -1.1575 0.8139 -0.1917 +48205TIP3 OH256221 0.243 7.719 1.499 0.4593 0.0516 0.4626 +48205TIP3 H156222 0.313 7.653 1.490 -1.8207 -2.4644 -0.1338 +48205TIP3 H256223 0.241 7.763 1.413 0.1904 -1.1026 -0.1452 +48206TIP3 OH256224 0.038 10.880 20.419 -0.3767 -0.0068 0.0310 +48206TIP3 H156225 0.089 10.807 20.384 -0.3895 0.7949 -1.7343 +48206TIP3 H256226 0.092 10.957 20.401 -2.1984 0.8874 -2.0053 +48207TIP3 OH256227 6.904 10.455 0.660 -0.2733 0.3807 0.3665 +48207TIP3 H156228 6.855 10.455 0.742 -0.1535 -0.3385 0.4377 +48207TIP3 H256229 6.974 10.391 0.673 0.3354 0.9623 0.0526 +48208TIP3 OH256230 11.556 9.386 22.938 -0.2512 -0.2028 -0.4236 +48208TIP3 H156231 11.638 9.377 22.890 0.3928 -0.3712 0.6729 +48208TIP3 H256232 11.582 9.421 23.023 -1.4469 0.7965 -0.4507 +48209TIP3 OH256233 1.959 3.001 0.610 -0.0785 -0.0722 -0.0628 +48209TIP3 H156234 1.873 3.007 0.652 -1.1624 -1.9285 -1.8514 +48209TIP3 H256235 1.989 2.912 0.629 2.5260 1.1789 2.3394 +48210TIP3 OH256236 8.164 10.797 21.722 0.0694 -0.3727 0.0518 +48210TIP3 H156237 8.220 10.827 21.793 -0.3990 0.8740 -0.0762 +48210TIP3 H256238 8.099 10.741 21.763 0.0600 -0.0041 0.5416 +48211TIP3 OH256239 9.307 7.610 19.920 0.5106 0.0500 0.3103 +48211TIP3 H156240 9.340 7.541 19.978 1.7987 0.9817 0.7366 +48211TIP3 H256241 9.335 7.691 19.962 -0.0756 0.8037 -0.7175 +48212TIP3 OH256242 5.523 3.652 2.040 -0.0534 0.2120 -0.2364 +48212TIP3 H156243 5.590 3.705 1.997 -1.0630 1.3657 -0.4452 +48212TIP3 H256244 5.514 3.689 2.127 -0.2109 -0.1251 -0.1050 +48213TIP3 OH256245 6.801 11.657 1.159 -0.1030 -0.2095 -0.3959 +48213TIP3 H156246 6.818 11.590 1.225 -0.4052 1.5868 1.6380 +48213TIP3 H256247 6.856 11.633 1.085 -0.3337 -2.7377 0.1896 +48214TIP3 OH256248 2.114 5.763 3.318 0.7304 0.3964 -0.5123 +48214TIP3 H156249 2.184 5.698 3.332 -1.4378 -1.7930 0.9545 +48214TIP3 H256250 2.120 5.783 3.224 3.0787 0.0517 -0.5188 +48215TIP3 OH256251 9.976 2.548 19.857 -0.2493 -0.0520 -0.4832 +48215TIP3 H156252 10.061 2.574 19.892 -0.3189 1.2582 -1.2118 +48215TIP3 H256253 9.980 2.569 19.764 -0.2164 -3.0890 -1.2613 +48216TIP3 OH256254 10.330 3.411 0.554 -0.1554 0.3742 0.3433 +48216TIP3 H156255 10.282 3.331 0.574 0.7256 -0.2678 -0.0471 +48216TIP3 H256256 10.263 3.480 0.556 -1.1903 -0.5457 -0.6560 +48217TIP3 OH256257 7.780 8.723 3.955 -0.4688 -0.0766 0.2510 +48217TIP3 H156258 7.726 8.656 3.913 -0.1050 -0.3139 0.1596 +48217TIP3 H256259 7.719 8.793 3.976 -0.6296 0.1513 -0.8985 +48218TIP3 OH256260 9.432 6.939 19.690 -0.0312 0.0800 0.1429 +48218TIP3 H156261 9.492 6.986 19.748 1.1000 -0.7261 -0.3258 +48218TIP3 H256262 9.351 6.990 19.692 -0.9156 -1.1285 4.2529 +48219TIP3 OH256263 2.793 4.498 3.280 -0.0479 0.1518 -0.3240 +48219TIP3 H156264 2.738 4.569 3.250 -0.6756 -0.6353 -1.0982 +48219TIP3 H256265 2.740 4.419 3.269 0.7460 -0.4797 0.1830 +48220TIP3 OH256266 3.402 5.253 20.162 -0.1940 -0.2977 -0.1067 +48220TIP3 H156267 3.309 5.232 20.171 -0.2504 0.1228 0.3389 +48220TIP3 H256268 3.420 5.243 20.068 -0.4944 -1.1527 -0.0804 +48221TIP3 OH256269 10.827 0.633 0.351 -0.5450 0.3195 0.0782 +48221TIP3 H156270 10.740 0.645 0.313 -0.1186 1.0087 -0.7044 +48221TIP3 H256271 10.857 0.721 0.371 0.2322 0.1351 -0.2428 +48222TIP3 OH256272 0.746 5.694 20.844 0.1254 0.0850 -0.3764 +48222TIP3 H156273 0.769 5.604 20.821 -2.7096 -0.4837 -1.5043 +48222TIP3 H256274 0.719 5.690 20.935 3.2652 0.5877 0.6758 +48223TIP3 OH256275 3.158 8.901 21.249 -0.0592 0.0258 -0.3187 +48223TIP3 H156276 3.106 8.936 21.321 -0.5609 -1.5282 0.1119 +48223TIP3 H256277 3.249 8.922 21.273 -0.2494 -0.1090 0.5515 +48224TIP3 OH256278 11.121 8.033 2.852 0.2627 -0.1577 0.3002 +48224TIP3 H156279 11.100 7.985 2.773 2.4685 -0.6841 -0.0404 +48224TIP3 H256280 11.102 7.973 2.924 -1.0878 0.0741 0.1530 +48225TIP3 OH256281 3.153 4.009 2.864 -1.0500 0.0087 0.0258 +48225TIP3 H156282 3.195 3.996 2.779 0.0070 0.9196 0.3862 +48225TIP3 H256283 3.062 4.031 2.842 -1.1804 -1.2289 -0.7894 +48226TIP3 OH256284 4.272 10.591 2.174 -1.0200 -0.4650 0.5183 +48226TIP3 H156285 4.364 10.599 2.149 -0.9701 -2.0249 0.0834 +48226TIP3 H256286 4.274 10.584 2.270 -0.8234 0.9425 0.6293 +48227TIP3 OH256287 0.328 8.140 1.076 0.2038 -0.0406 -0.0491 +48227TIP3 H156288 0.291 8.117 0.991 0.7665 -1.6379 0.1088 +48227TIP3 H256289 0.422 8.143 1.062 0.2465 0.7209 0.3049 +48228TIP3 OH256290 3.157 0.289 0.347 -0.2863 0.4755 0.0954 +48228TIP3 H156291 3.074 0.264 0.305 0.1784 -0.1336 -0.4873 +48228TIP3 H256292 3.132 0.310 0.437 -1.2166 1.2498 -0.3216 +48229TIP3 OH256293 4.463 1.541 23.355 -0.2002 0.7827 0.2759 +48229TIP3 H156294 4.498 1.487 23.426 1.3663 -0.3735 -1.2893 +48229TIP3 H256295 4.400 1.599 23.398 -1.3522 -1.6889 2.1862 +48230TIP3 OH256296 7.317 1.816 2.627 -0.0956 0.2577 0.2700 +48230TIP3 H156297 7.232 1.785 2.597 0.0587 0.8725 -0.8642 +48230TIP3 H256298 7.379 1.783 2.561 0.3205 1.1808 0.1828 +48231TIP3 OH256299 3.241 9.963 2.409 -0.0967 -0.0432 0.6868 +48231TIP3 H156300 3.196 10.033 2.456 0.0110 0.9610 -0.6737 +48231TIP3 H256301 3.313 10.006 2.364 1.3241 -1.3946 1.5843 +48232TIP3 OH256302 2.468 2.699 19.920 0.5515 0.1234 0.4220 +48232TIP3 H156303 2.418 2.663 19.846 0.7786 0.0299 0.3119 +48232TIP3 H256304 2.404 2.749 19.970 0.4578 0.4331 -0.0042 +48233TIP3 OH256305 5.676 8.605 21.595 -0.2458 -0.3368 0.0129 +48233TIP3 H156306 5.676 8.669 21.666 -2.7311 0.2721 -0.4207 +48233TIP3 H256307 5.718 8.649 21.522 -1.1414 0.5121 -0.0107 +48234TIP3 OH256308 10.115 3.539 2.338 -0.0258 -0.0280 -0.0288 +48234TIP3 H156309 10.142 3.630 2.336 -0.8866 0.2283 -1.4297 +48234TIP3 H256310 10.035 3.536 2.284 -0.1092 -1.5665 0.1295 +48235TIP3 OH256311 8.719 7.494 4.533 0.6850 -0.2471 0.0504 +48235TIP3 H156312 8.647 7.532 4.583 0.2802 -0.7758 -0.1276 +48235TIP3 H256313 8.775 7.568 4.511 -0.5997 0.4011 -1.1531 +48236TIP3 OH256314 5.031 6.919 20.757 -0.6012 0.8093 0.0690 +48236TIP3 H156315 5.085 6.848 20.791 -1.9444 -0.7352 -0.8688 +48236TIP3 H256316 5.092 6.990 20.740 0.6077 0.4172 2.3157 +48237TIP3 OH256317 6.141 3.007 0.793 0.4784 -0.0308 0.4201 +48237TIP3 H156318 6.179 3.088 0.760 1.2583 -1.3640 -2.2422 +48237TIP3 H256319 6.047 3.025 0.800 0.1908 0.3201 -2.9805 +48238TIP3 OH256320 3.095 3.328 0.673 -0.3836 -0.1322 0.4941 +48238TIP3 H156321 3.073 3.272 0.599 -2.6902 2.2628 -0.8156 +48238TIP3 H256322 3.022 3.317 0.735 -0.9310 1.4072 0.1674 +48239TIP3 OH256323 10.613 9.115 21.437 0.2724 -0.4486 -0.5043 +48239TIP3 H156324 10.578 9.032 21.405 -1.3436 1.1007 -3.2315 +48239TIP3 H256325 10.672 9.145 21.368 1.8919 0.0975 1.0402 +48240TIP3 OH256326 0.171 3.996 1.098 0.3499 0.3917 -0.5520 +48240TIP3 H156327 0.086 4.026 1.132 0.9692 0.8127 0.6908 +48240TIP3 H256328 0.228 3.993 1.175 1.8404 1.4178 -1.5566 +48241TIP3 OH256329 10.526 9.860 1.787 -0.1154 -0.0809 0.2166 +48241TIP3 H156330 10.529 9.828 1.697 -0.2653 1.4015 -0.3353 +48241TIP3 H256331 10.454 9.923 1.788 -0.5351 -0.5390 1.5490 +48242TIP3 OH256332 7.827 4.636 2.561 0.5454 0.0428 0.0581 +48242TIP3 H156333 7.892 4.569 2.540 -0.9847 -1.2263 -0.7244 +48242TIP3 H256334 7.792 4.664 2.477 -0.7268 -0.0960 0.5267 +48243TIP3 OH256335 5.276 0.909 20.496 -0.1278 -0.4737 0.1923 +48243TIP3 H156336 5.312 0.956 20.571 -0.3981 -1.2499 0.8170 +48243TIP3 H256337 5.351 0.864 20.457 0.4438 1.6701 -1.3525 +48244TIP3 OH256338 4.973 0.822 1.094 -0.4465 0.0143 0.0011 +48244TIP3 H156339 4.985 0.828 0.999 -1.6272 -0.8932 -0.2306 +48244TIP3 H256340 5.027 0.748 1.120 -2.1358 -1.4416 -0.4113 +48245TIP3 OH256341 0.938 0.372 23.029 -0.4336 -0.7603 -0.2483 +48245TIP3 H156342 0.908 0.323 23.106 0.4719 0.0491 0.6348 +48245TIP3 H256343 1.032 0.385 23.043 -0.6919 1.5188 -0.2671 +48246TIP3 OH256344 8.596 6.284 21.292 -0.5277 0.1660 -0.4083 +48246TIP3 H156345 8.544 6.362 21.313 1.2948 1.4523 -0.4477 +48246TIP3 H256346 8.626 6.251 21.376 -0.5400 0.0460 -0.4511 +48247TIP3 OH256347 1.607 5.375 20.460 -0.1141 -0.1658 -0.0259 +48247TIP3 H156348 1.523 5.348 20.421 -1.0207 -1.7252 2.6830 +48247TIP3 H256349 1.659 5.295 20.462 0.3588 0.1520 0.7995 +48248TIP3 OH256350 8.467 5.432 0.482 0.9879 0.4123 -0.0364 +48248TIP3 H156351 8.437 5.399 0.397 1.2358 -0.7096 0.2993 +48248TIP3 H256352 8.419 5.514 0.494 -1.2203 -0.8023 0.0233 +48249TIP3 OH256353 11.310 5.065 22.982 0.2098 -0.3947 0.1135 +48249TIP3 H156354 11.304 5.160 22.971 -2.2470 -0.5428 -0.3979 +48249TIP3 H256355 11.365 5.036 22.909 -0.3193 0.5006 -0.6667 +48250TIP3 OH256356 9.839 0.453 19.930 -0.0576 0.1050 -0.4771 +48250TIP3 H156357 9.821 0.528 19.872 0.3326 0.2203 -0.4520 +48250TIP3 H256358 9.906 0.403 19.884 0.3118 0.2377 -0.0875 +48251TIP3 OH256359 9.687 6.916 2.631 0.1398 0.1611 0.1009 +48251TIP3 H156360 9.718 6.964 2.709 0.8971 -1.6972 1.0122 +48251TIP3 H256361 9.715 6.970 2.557 1.7707 0.7163 1.0584 +48252TIP3 OH256362 3.162 8.123 1.600 0.1168 -0.1472 -0.4187 +48252TIP3 H156363 3.068 8.133 1.609 0.0456 -0.2042 -1.0655 +48252TIP3 H256364 3.187 8.066 1.673 0.0025 1.6641 1.1003 +48253TIP3 OH256365 1.731 8.256 0.764 0.1832 -0.7481 0.1118 +48253TIP3 H156366 1.646 8.230 0.801 1.0503 -1.2223 1.8624 +48253TIP3 H256367 1.780 8.292 0.839 0.7784 1.5672 -1.2691 +48254TIP3 OH256368 6.959 0.515 0.118 0.3457 -0.0030 0.4012 +48254TIP3 H156369 6.984 0.447 0.181 -1.9776 -0.4402 0.9314 +48254TIP3 H256370 6.865 0.525 0.130 0.2336 1.5712 -1.4110 +48255TIP3 OH256371 0.408 3.860 3.451 0.1076 -0.1953 -0.0821 +48255TIP3 H156372 0.462 3.938 3.437 2.2521 -1.5695 0.2283 +48255TIP3 H256373 0.322 3.884 3.415 0.6769 2.3086 0.0610 +48256TIP3 OH256374 11.477 1.067 2.820 0.3646 0.1647 0.3085 +48256TIP3 H156375 11.448 1.148 2.861 0.5591 -0.1568 1.1100 +48256TIP3 H256376 11.430 0.998 2.868 1.2177 -0.2649 0.5582 +48257TIP3 OH256377 5.225 3.944 0.323 -0.1048 0.2744 0.1487 +48257TIP3 H156378 5.142 3.927 0.368 -0.3891 0.2115 -0.3925 +48257TIP3 H256379 5.241 3.863 0.274 0.3697 0.2195 0.3927 +48258TIP3 OH256380 8.353 9.667 22.380 -0.1758 -0.4785 0.3528 +48258TIP3 H156381 8.313 9.624 22.455 1.2944 -2.4280 0.1358 +48258TIP3 H256382 8.291 9.655 22.308 -1.5448 1.3176 1.1726 +48259TIP3 OH256383 10.611 4.537 21.273 0.4115 0.1652 0.0914 +48259TIP3 H156384 10.564 4.607 21.318 2.6388 1.4357 0.6148 +48259TIP3 H256385 10.691 4.578 21.241 1.5060 -1.9893 -0.1659 +48260TIP3 OH256386 3.239 7.492 23.031 0.1792 -0.0561 0.2345 +48260TIP3 H156387 3.302 7.454 23.091 -0.8144 2.2069 2.9711 +48260TIP3 H256388 3.281 7.572 22.999 -0.3323 0.1926 0.1633 +48261TIP3 OH256389 8.237 3.817 21.746 0.0912 -0.0839 0.0691 +48261TIP3 H156390 8.191 3.881 21.800 0.1387 0.8525 -0.9827 +48261TIP3 H256391 8.186 3.736 21.757 -0.3997 0.3164 0.8181 +48262TIP3 OH256392 11.008 10.409 21.049 -0.3045 0.2609 -0.2423 +48262TIP3 H156393 11.064 10.460 20.991 -0.4855 1.3725 0.5095 +48262TIP3 H256394 11.059 10.401 21.130 0.3316 -2.0741 -0.8173 +48263TIP3 OH256395 10.409 2.939 22.341 -0.3972 -0.5920 -0.1020 +48263TIP3 H156396 10.319 2.908 22.329 -1.8014 3.2478 -0.9290 +48263TIP3 H256397 10.420 3.006 22.274 0.9793 3.0905 3.4186 +48264TIP3 OH256398 0.850 9.041 21.855 -0.2697 -0.0848 -0.6850 +48264TIP3 H156399 0.818 9.116 21.804 -0.6070 0.8721 0.8566 +48264TIP3 H256400 0.850 9.072 21.945 0.4247 -1.6817 -0.0985 +48265TIP3 OH256401 2.484 6.661 22.552 -0.1977 1.0298 0.1802 +48265TIP3 H156402 2.416 6.716 22.590 -0.7711 1.7103 -1.7420 +48265TIP3 H256403 2.517 6.710 22.477 0.6872 -0.3677 -0.4003 +48266TIP3 OH256404 10.713 11.606 20.822 0.2493 -0.4649 -0.8003 +48266TIP3 H156405 10.722 11.699 20.799 -1.0508 0.2276 1.1661 +48266TIP3 H256406 10.618 11.593 20.829 0.4590 -1.5682 0.3089 +48267TIP3 OH256407 2.987 10.197 19.617 0.0685 0.5411 0.1198 +48267TIP3 H156408 3.067 10.190 19.566 -0.0259 -1.3476 0.1348 +48267TIP3 H256409 2.917 10.179 19.554 -0.3646 2.0124 0.1397 +48268TIP3 OH256410 9.407 0.926 23.052 0.2637 0.2585 -0.2545 +48268TIP3 H156411 9.326 0.879 23.068 0.6993 -0.3254 0.2965 +48268TIP3 H256412 9.380 1.006 23.007 -0.4709 -0.5381 -1.2516 +48269TIP3 OH256413 1.215 3.941 21.248 0.1500 0.1717 -1.0207 +48269TIP3 H156414 1.121 3.954 21.259 -0.2337 -2.4188 -0.5905 +48269TIP3 H256415 1.232 3.970 21.158 -1.7795 -2.2881 -2.3362 +48270TIP3 OH256416 10.364 4.739 0.180 -0.2472 -0.4355 0.3040 +48270TIP3 H156417 10.302 4.671 0.153 -1.4183 -0.5371 2.9688 +48270TIP3 H256418 10.375 4.794 0.102 -1.4837 -2.0363 -1.0713 +48271TIP3 OH256419 6.715 5.179 4.536 0.2571 0.2301 -0.2209 +48271TIP3 H156420 6.669 5.145 4.613 -0.1714 1.4221 0.0781 +48271TIP3 H256421 6.708 5.275 4.545 1.8815 0.4183 -0.7375 +48272TIP3 OH256422 2.379 5.376 20.242 -0.4196 0.2900 0.0520 +48272TIP3 H156423 2.415 5.344 20.159 -0.5490 1.2719 -0.4010 +48272TIP3 H256424 2.402 5.309 20.306 1.2637 0.3696 -0.4317 +48273TIP3 OH256425 5.207 10.020 22.774 0.0492 0.2147 -0.7133 +48273TIP3 H156426 5.183 10.112 22.779 0.3103 0.3217 -1.3032 +48273TIP3 H256427 5.222 9.993 22.865 0.3171 0.8483 -0.5683 +48274TIP3 OH256428 5.080 0.319 0.098 -0.0333 0.4534 0.1413 +48274TIP3 H156429 5.154 0.287 0.149 1.5271 1.3922 -1.3968 +48274TIP3 H256430 5.120 0.360 0.021 -2.2132 -0.2619 -1.4838 +48275TIP3 OH256431 5.837 11.392 23.583 0.2633 0.3740 -0.3853 +48275TIP3 H156432 5.874 11.305 23.598 -1.0803 -0.5307 -1.8756 +48275TIP3 H256433 5.869 11.417 23.496 0.6960 1.4259 0.0604 +48276TIP3 OH256434 9.536 6.289 21.490 -0.3936 -0.3423 -0.0157 +48276TIP3 H156435 9.455 6.338 21.503 -1.4259 -1.7975 -0.6832 +48276TIP3 H256436 9.522 6.206 21.536 1.7632 0.3565 2.0842 +48277TIP3 OH256437 0.104 11.083 23.046 0.0566 0.0871 -0.4688 +48277TIP3 H156438 0.131 11.122 23.129 -1.7212 0.4737 -0.0267 +48277TIP3 H256439 0.183 11.083 22.993 1.3584 -0.5992 1.3681 +48278TIP3 OH256440 7.771 10.447 1.489 0.1145 -0.2519 -0.0543 +48278TIP3 H156441 7.861 10.413 1.493 0.3620 0.2770 -0.8561 +48278TIP3 H256442 7.741 10.422 1.402 -0.1268 0.5190 -0.1974 +48279TIP3 OH256443 1.272 0.482 2.451 0.1295 -0.1399 -0.2279 +48279TIP3 H156444 1.349 0.444 2.409 0.4465 1.0622 -0.7989 +48279TIP3 H256445 1.203 0.476 2.384 0.2666 0.5479 -0.4382 +48280TIP3 OH256446 3.741 5.310 1.379 -0.1507 -0.0962 -0.1514 +48280TIP3 H156447 3.754 5.251 1.305 0.5449 -0.8986 0.5895 +48280TIP3 H256448 3.746 5.254 1.456 -1.4784 0.6327 0.4901 +48281TIP3 OH256449 7.729 2.249 21.403 -0.2433 0.0481 -0.1429 +48281TIP3 H156450 7.742 2.155 21.420 1.7028 0.4850 1.2166 +48281TIP3 H256451 7.765 2.262 21.315 -2.2028 -0.7379 -1.1250 +48282TIP3 OH256452 5.169 6.286 22.303 -0.3960 -0.3512 0.1378 +48282TIP3 H156453 5.181 6.221 22.234 -1.4838 -0.4066 -0.0171 +48282TIP3 H256454 5.256 6.296 22.342 0.8387 1.4505 -2.7480 +48283TIP3 OH256455 7.342 5.026 3.750 -0.7274 0.2661 0.4230 +48283TIP3 H156456 7.316 5.087 3.681 -0.5309 -1.6546 -1.4835 +48283TIP3 H256457 7.430 5.053 3.775 -0.7053 0.8616 -0.2730 +48284TIP3 OH256458 6.510 7.424 22.772 0.0439 0.2667 0.0268 +48284TIP3 H156459 6.419 7.406 22.794 0.6939 -1.3145 1.6697 +48284TIP3 H256460 6.510 7.516 22.744 -2.4866 -0.4626 -2.8572 +48285TIP3 OH256461 6.202 7.604 22.996 0.0421 0.1163 -0.2857 +48285TIP3 H156462 6.163 7.542 23.057 -1.4084 2.2987 1.1367 +48285TIP3 H256463 6.154 7.685 23.010 2.0961 1.7039 -1.7869 +48286TIP3 OH256464 9.139 4.657 3.272 -0.0430 0.1460 0.4377 +48286TIP3 H156465 9.121 4.578 3.323 0.1002 0.6097 1.2350 +48286TIP3 H256466 9.217 4.695 3.314 -0.9097 1.4321 0.9511 +48287TIP3 OH256467 3.006 3.260 21.918 0.2532 -0.7595 0.1711 +48287TIP3 H156468 2.940 3.234 21.854 0.4957 0.7452 -0.7635 +48287TIP3 H256469 3.037 3.178 21.956 0.3580 -1.7591 -1.9308 +48288TIP3 OH256470 10.196 4.779 20.272 0.4092 0.1721 0.0468 +48288TIP3 H156471 10.140 4.706 20.244 0.7551 -0.1918 0.2878 +48288TIP3 H256472 10.137 4.840 20.316 -0.2724 1.0805 -2.0209 +48289TIP3 OH256473 7.903 9.717 0.414 0.7311 -0.3267 -0.4118 +48289TIP3 H156474 7.839 9.765 0.361 -0.0084 -0.6251 0.1920 +48289TIP3 H256475 7.863 9.632 0.429 0.7487 -0.1141 0.9461 +48290TIP3 OH256476 3.686 4.955 1.700 1.0917 0.2839 0.1471 +48290TIP3 H156477 3.600 4.913 1.691 1.0130 0.4548 0.0919 +48290TIP3 H256478 3.739 4.891 1.748 1.1063 -0.0576 -0.3129 +48291TIP3 OH256479 9.140 9.434 0.184 0.4824 0.4863 -0.3732 +48291TIP3 H156480 9.098 9.366 0.132 0.6748 -0.4106 0.6223 +48291TIP3 H256481 9.096 9.431 0.268 2.0366 0.0001 0.4621 +48292TIP3 OH256482 6.808 10.475 3.534 -0.3092 -0.0507 -0.0178 +48292TIP3 H156483 6.901 10.499 3.529 0.2395 -1.8778 0.6466 +48292TIP3 H256484 6.796 10.412 3.463 -1.4169 1.2007 -0.9839 +48293TIP3 OH256485 6.145 5.369 21.087 -0.0235 0.5560 0.4763 +48293TIP3 H156486 6.110 5.375 20.998 0.5517 -1.1745 0.0879 +48293TIP3 H256487 6.093 5.431 21.138 -1.4746 0.3797 -0.7357 +48294TIP3 OH256488 0.375 10.952 1.501 0.0638 -0.2183 0.6513 +48294TIP3 H156489 0.286 10.925 1.523 0.6219 -1.2284 1.8307 +48294TIP3 H256490 0.402 11.009 1.573 0.3309 0.1905 0.2341 +48295TIP3 OH256491 4.848 1.650 21.745 0.3040 0.0635 0.5740 +48295TIP3 H156492 4.898 1.648 21.663 -0.6780 0.0524 -0.0407 +48295TIP3 H256493 4.791 1.726 21.736 0.5383 0.3579 1.4722 +48296TIP3 OH256494 11.711 4.084 2.655 0.0065 -0.0070 -0.2876 +48296TIP3 H156495 11.689 4.170 2.619 1.1372 0.8227 0.9226 +48296TIP3 H256496 11.643 4.026 2.620 -1.2531 1.5165 -0.4930 +48297TIP3 OH256497 6.976 2.337 1.214 -0.5283 -0.2796 0.1571 +48297TIP3 H156498 6.920 2.375 1.146 0.2875 0.4378 -0.1521 +48297TIP3 H256499 6.960 2.390 1.292 -1.3806 -1.0311 0.5024 +48298TIP3 OH256500 2.308 7.033 19.964 0.2808 -0.2251 -0.1040 +48298TIP3 H156501 2.314 7.051 20.058 -0.1127 -0.5162 -0.0202 +48298TIP3 H256502 2.357 6.952 19.952 -0.8097 -0.9309 0.0809 +48299TIP3 OH256503 6.318 2.671 21.752 0.1105 0.2313 0.5247 +48299TIP3 H156504 6.229 2.706 21.741 -0.3258 -0.6108 1.2478 +48299TIP3 H256505 6.341 2.691 21.842 0.6398 0.4011 0.3546 +48300TIP3 OH256506 1.064 4.114 20.824 -0.2573 0.0880 0.0427 +48300TIP3 H156507 0.970 4.100 20.838 -0.2265 -0.0371 0.1261 +48300TIP3 H256508 1.072 4.207 20.803 -0.2277 0.4306 1.4885 +48301TIP3 OH256509 6.815 5.851 3.200 -0.1681 0.0380 -0.0375 +48301TIP3 H156510 6.748 5.849 3.132 0.5333 -0.0045 -0.7387 +48301TIP3 H256511 6.828 5.944 3.218 0.9507 0.1398 -1.2848 +48302TIP3 OH256512 7.363 6.080 0.957 0.1647 -0.8367 -0.1154 +48302TIP3 H156513 7.427 6.151 0.950 -0.8246 0.3516 2.2231 +48302TIP3 H256514 7.387 6.020 0.886 2.5349 0.6100 -0.6397 +48303TIP3 OH256515 8.807 11.231 23.556 -0.1677 0.2216 0.1082 +48303TIP3 H156516 8.879 11.220 23.494 -0.6726 1.3406 -0.7133 +48303TIP3 H256517 8.844 11.206 23.641 0.5297 -1.3646 -0.6192 +48304TIP3 OH256518 6.535 3.820 3.302 -0.0209 0.4529 -0.0938 +48304TIP3 H156519 6.596 3.892 3.288 0.1949 0.3488 0.3013 +48304TIP3 H256520 6.461 3.839 3.243 0.3865 0.5803 -0.5724 +48305TIP3 OH256521 2.478 3.772 2.499 -0.1815 0.0258 0.0320 +48305TIP3 H156522 2.400 3.827 2.490 -1.1568 -1.3109 0.0439 +48305TIP3 H256523 2.464 3.724 2.581 0.3633 -0.6604 -0.2665 +48306TIP3 OH256524 8.757 3.438 2.234 0.1720 0.0940 0.0630 +48306TIP3 H156525 8.829 3.382 2.263 1.1380 1.5623 0.5625 +48306TIP3 H256526 8.798 3.506 2.181 -0.8280 1.0133 0.4290 +48307TIP3 OH256527 1.682 6.902 1.439 0.0167 0.1360 -0.3589 +48307TIP3 H156528 1.718 6.922 1.525 -0.4696 -0.6612 0.0437 +48307TIP3 H256529 1.754 6.857 1.393 0.3115 0.6590 -0.4127 +48308TIP3 OH256530 7.007 2.923 2.082 -0.6833 -0.4208 0.4150 +48308TIP3 H156531 6.967 2.964 2.006 -1.6094 -0.2754 0.9721 +48308TIP3 H256532 7.058 2.850 2.046 0.1080 0.5495 -0.4734 +48309TIP3 OH256533 11.415 3.307 20.831 0.1433 -0.3661 -0.0958 +48309TIP3 H156534 11.325 3.288 20.802 0.0682 -0.4460 0.1876 +48309TIP3 H256535 11.462 3.329 20.750 -0.4353 0.9247 -0.1050 +48310TIP3 OH256536 0.790 3.821 23.470 -0.1068 0.0999 -0.4482 +48310TIP3 H156537 0.746 3.740 23.499 -2.2893 1.0907 -0.7871 +48310TIP3 H256538 0.844 3.846 23.544 -0.6680 -0.8047 0.3010 +48311TIP3 OH256539 1.713 5.992 20.706 0.5628 0.4352 -0.2714 +48311TIP3 H156540 1.750 5.918 20.657 0.9040 -0.4046 1.1855 +48311TIP3 H256541 1.764 6.068 20.677 0.8755 -0.0705 -1.0723 +48312TIP3 OH256542 10.820 8.006 3.017 -0.0123 -0.1889 0.4821 +48312TIP3 H156543 10.755 7.949 3.059 -0.9919 -0.3829 -1.2176 +48312TIP3 H256544 10.850 7.956 2.941 0.1849 0.9725 -0.2323 +48313TIP3 OH256545 4.258 5.605 1.456 -0.3874 0.1775 0.2984 +48313TIP3 H156546 4.297 5.542 1.517 -2.1652 -0.3961 0.8968 +48313TIP3 H256547 4.270 5.690 1.499 1.1446 0.1828 -0.0582 +48314TIP3 OH256548 9.149 2.264 22.125 -0.1054 -0.0708 0.0941 +48314TIP3 H156549 9.110 2.186 22.086 0.0078 -0.8424 1.4469 +48314TIP3 H256550 9.080 2.301 22.181 -0.6795 1.7128 -1.6763 +48315TIP3 OH256551 7.359 9.387 23.432 -0.5967 -0.6727 -0.5266 +48315TIP3 H156552 7.326 9.298 23.416 -2.7030 -0.3275 1.4644 +48315TIP3 H256553 7.397 9.383 23.519 0.9074 0.0154 -1.1114 +48316TIP3 OH256554 2.344 2.619 19.683 0.0871 -0.3049 0.3485 +48316TIP3 H156555 2.343 2.674 19.605 -0.2389 0.1777 0.6832 +48316TIP3 H256556 2.289 2.544 19.660 0.1947 -0.2887 0.0332 +48317TIP3 OH256557 9.170 3.087 0.861 -0.0809 -0.3572 -0.3534 +48317TIP3 H156558 9.171 3.061 0.769 -1.8045 -0.4320 -0.3850 +48317TIP3 H256559 9.178 3.004 0.910 -2.0038 -0.6538 -0.4640 +48318TIP3 OH256560 9.416 1.594 22.021 -0.3068 0.5422 0.0493 +48318TIP3 H156561 9.493 1.631 22.064 -0.8938 1.3038 0.4621 +48318TIP3 H256562 9.433 1.606 21.927 0.0621 0.7167 0.1388 +48319TIP3 OH256563 4.873 9.413 2.538 0.2962 -0.1333 -0.3750 +48319TIP3 H156564 4.839 9.482 2.595 1.4096 1.9657 -2.0831 +48319TIP3 H256565 4.928 9.360 2.595 0.7492 1.4240 0.7228 +48320TIP3 OH256566 2.583 2.747 2.715 -0.4031 0.4818 0.1743 +48320TIP3 H156567 2.620 2.678 2.771 -0.2836 0.1241 -0.3355 +48320TIP3 H256568 2.651 2.763 2.649 0.7700 3.0064 1.8049 +48321TIP3 OH256569 1.382 9.046 1.276 -0.5702 -0.0970 -1.1176 +48321TIP3 H156570 1.407 8.956 1.256 -0.5480 -0.8515 1.8195 +48321TIP3 H256571 1.465 9.092 1.291 -0.5650 0.5615 -2.8984 +48322TIP3 OH256572 8.978 8.844 3.741 0.1405 -0.1916 -0.0224 +48322TIP3 H156573 9.017 8.822 3.825 2.7693 1.9719 -0.4937 +48322TIP3 H256574 8.938 8.930 3.755 1.7353 0.8156 -1.1532 +48323TIP3 OH256575 7.398 1.312 1.897 0.2169 0.4707 -1.0748 +48323TIP3 H156576 7.438 1.389 1.856 1.6423 0.2445 -0.1856 +48323TIP3 H256577 7.328 1.286 1.837 -0.5353 2.6389 -1.2271 +48324TIP3 OH256578 5.359 1.285 0.723 0.0561 0.6752 0.4938 +48324TIP3 H156579 5.435 1.258 0.774 0.2337 1.0585 0.4369 +48324TIP3 H256580 5.286 1.285 0.786 0.0497 0.0662 0.4915 +48325TIP3 OH256581 4.211 8.758 1.099 0.3009 0.5565 0.4119 +48325TIP3 H156582 4.208 8.680 1.155 -1.8058 -0.2213 -0.6705 +48325TIP3 H256583 4.168 8.731 1.018 -0.5934 2.8792 0.0372 +48326TIP3 OH256584 4.762 7.848 0.748 -0.5577 -0.2376 -0.0532 +48326TIP3 H156585 4.852 7.867 0.721 -0.1245 -1.2339 0.6030 +48326TIP3 H256586 4.712 7.844 0.667 -0.0834 0.6312 -0.4052 +48327TIP3 OH256587 1.325 3.967 20.716 0.0487 0.0132 -0.3972 +48327TIP3 H156588 1.317 4.061 20.732 -0.6798 0.1039 -1.2450 +48327TIP3 H256589 1.418 3.954 20.697 0.3300 0.4030 0.6755 +48328TIP3 OH256590 9.239 5.035 21.024 -0.3692 0.1485 -0.1287 +48328TIP3 H156591 9.223 4.995 21.109 0.3211 0.3521 0.0986 +48328TIP3 H256592 9.164 5.008 20.971 0.3937 -2.0075 -0.1895 +48329TIP3 OH256593 2.519 7.936 23.038 -0.0621 0.3943 0.2435 +48329TIP3 H156594 2.480 7.979 23.113 -0.5466 0.6828 -0.1685 +48329TIP3 H256595 2.519 8.002 22.969 1.8858 0.6718 0.4422 +48330TIP3 OH256596 10.932 1.126 23.308 -0.0586 0.3789 -0.0965 +48330TIP3 H156597 11.019 1.143 23.270 -0.3312 -2.5865 -2.3812 +48330TIP3 H256598 10.873 1.181 23.257 -0.0574 -1.4517 -2.2010 +48331TIP3 OH256599 9.661 9.724 3.144 -0.0609 -0.0015 -0.3910 +48331TIP3 H156600 9.676 9.670 3.221 -1.8340 -0.5083 -0.3582 +48331TIP3 H256601 9.659 9.662 3.071 -0.2058 0.2455 -0.5992 +48332TIP3 OH256602 11.532 0.954 0.595 0.3161 0.0530 -0.1869 +48332TIP3 H156603 11.519 1.040 0.556 0.0084 0.1848 0.1969 +48332TIP3 H256604 11.463 0.900 0.556 1.3783 -0.3964 -1.5051 +48333TIP3 OH256605 11.295 11.136 19.837 -0.1270 -0.0433 0.2649 +48333TIP3 H156606 11.380 11.134 19.793 -0.3637 -1.0912 -0.1699 +48333TIP3 H256607 11.287 11.050 19.878 -0.1358 0.7188 1.9722 +48334TIP3 OH256608 8.639 1.790 1.995 0.0932 0.3358 0.0224 +48334TIP3 H156609 8.548 1.793 2.025 0.3894 0.7121 0.8856 +48334TIP3 H256610 8.659 1.880 1.969 0.2211 0.2490 -0.1864 +48335TIP3 OH256611 8.451 6.647 21.280 0.5589 -0.0114 0.3459 +48335TIP3 H156612 8.525 6.683 21.329 -0.6131 0.0481 2.1866 +48335TIP3 H256613 8.385 6.628 21.347 -2.3567 2.8473 -1.3653 +48336TIP3 OH256614 7.765 3.876 4.624 -0.4087 0.1843 -0.3039 +48336TIP3 H156615 7.816 3.955 4.644 1.4205 -1.5036 2.3947 +48336TIP3 H256616 7.823 3.823 4.571 -0.3693 -0.6569 0.5661 +48337TIP3 OH256617 8.188 2.595 21.721 0.2657 0.3551 0.0637 +48337TIP3 H156618 8.216 2.572 21.632 -0.2109 -1.5340 0.3602 +48337TIP3 H256619 8.097 2.566 21.726 0.1302 0.9167 1.0157 +48338TIP3 OH256620 3.026 7.372 1.713 0.3272 0.0885 0.8142 +48338TIP3 H156621 2.961 7.417 1.660 1.6745 0.7749 -0.3175 +48338TIP3 H256622 2.975 7.312 1.768 -1.3402 1.3843 0.7816 +48339TIP3 OH256623 7.503 1.458 1.122 -0.2588 0.0220 0.3113 +48339TIP3 H156624 7.493 1.389 1.057 -2.7227 -0.8689 1.4933 +48339TIP3 H256625 7.436 1.523 1.097 0.8557 1.1640 0.2158 +48340TIP3 OH256626 7.804 5.259 22.661 -0.0112 0.0421 -0.1657 +48340TIP3 H156627 7.756 5.184 22.626 -0.6884 1.1059 -1.6270 +48340TIP3 H256628 7.751 5.335 22.636 -0.0458 0.9733 2.4177 +48341TIP3 OH256629 1.609 6.200 19.667 0.7158 0.2110 0.6218 +48341TIP3 H156630 1.624 6.203 19.572 0.5415 0.1890 0.5938 +48341TIP3 H256631 1.688 6.239 19.704 0.2762 1.3249 0.4227 +48342TIP3 OH256632 7.110 1.300 2.091 -0.2746 -0.4571 0.5151 +48342TIP3 H156633 7.182 1.245 2.123 -0.7759 -0.1145 2.2924 +48342TIP3 H256634 7.102 1.276 1.998 2.7476 0.1717 -0.0468 +48343TIP3 OH256635 5.793 10.209 22.370 0.6452 -0.5294 0.1719 +48343TIP3 H156636 5.741 10.138 22.409 -0.3338 -0.1935 -0.4684 +48343TIP3 H256637 5.870 10.166 22.334 -0.6160 -1.5300 -1.4969 +48344TIP3 OH256638 7.823 11.436 3.030 0.4370 0.3083 0.3024 +48344TIP3 H156639 7.862 11.519 3.059 -1.5292 0.4303 2.8485 +48344TIP3 H256640 7.867 11.369 3.082 1.4523 -0.2667 -1.1938 +48345TIP3 OH256641 9.650 11.152 2.106 0.2001 0.4770 0.7163 +48345TIP3 H156642 9.576 11.091 2.103 0.4873 0.1058 0.9545 +48345TIP3 H256643 9.727 11.095 2.100 0.4644 0.8619 0.4426 +48346TIP3 OH256644 5.922 0.953 3.686 -0.0626 0.1741 -0.3099 +48346TIP3 H156645 5.836 0.982 3.715 -0.6053 -0.4411 -1.2214 +48346TIP3 H256646 5.949 0.887 3.750 -0.0550 0.7133 0.2388 +48347TIP3 OH256647 7.821 8.591 20.561 0.1518 -0.0853 -0.0685 +48347TIP3 H156648 7.782 8.671 20.594 -1.3092 -0.0450 -1.7290 +48347TIP3 H256649 7.770 8.521 20.601 -1.6946 -0.0352 -2.1227 +48348TIP3 OH256650 4.869 11.251 1.886 -0.3038 -0.1308 -0.5005 +48348TIP3 H156651 4.876 11.183 1.819 0.0556 -0.0095 -0.5920 +48348TIP3 H256652 4.782 11.289 1.874 -0.3314 -0.2707 -0.7428 +48349TIP3 OH256653 6.248 10.026 21.009 -0.3403 0.1644 0.2612 +48349TIP3 H156654 6.169 10.073 21.036 -0.9617 0.1051 -1.3456 +48349TIP3 H256655 6.240 9.941 21.052 -1.1748 0.1558 0.1176 +48350TIP3 OH256656 4.211 2.771 1.112 0.6591 0.2008 -0.4660 +48350TIP3 H156657 4.267 2.696 1.135 1.4384 0.0788 -2.5597 +48350TIP3 H256658 4.271 2.836 1.075 -0.2626 1.0863 -0.4543 +48351TIP3 OH256659 9.889 10.435 0.323 -0.1151 0.3041 -0.3240 +48351TIP3 H156660 9.912 10.481 0.403 -1.0585 -0.8845 0.6836 +48351TIP3 H256661 9.836 10.497 0.274 1.6290 1.5436 -0.7179 +48352TIP3 OH256662 2.869 2.419 20.539 0.2530 0.0585 0.0987 +48352TIP3 H156663 2.912 2.348 20.493 0.8808 0.9401 -0.7157 +48352TIP3 H256664 2.782 2.385 20.560 0.5874 -0.9865 -0.1507 +48353TIP3 OH256665 8.259 9.913 21.827 0.3922 -0.1406 0.6646 +48353TIP3 H156666 8.193 9.887 21.763 2.2071 -0.1509 -1.3072 +48353TIP3 H256667 8.213 9.909 21.912 -2.4565 0.9936 -0.6813 +48354TIP3 OH256668 1.913 10.964 23.083 0.3835 -0.3509 0.0487 +48354TIP3 H156669 1.866 10.887 23.115 -0.4217 -0.0057 -0.2773 +48354TIP3 H256670 1.873 11.037 23.131 1.1182 -0.1298 0.3283 +48355TIP3 OH256671 9.011 7.244 0.274 0.4390 -0.0333 0.3698 +48355TIP3 H156672 8.989 7.288 0.357 1.1377 0.9077 0.0714 +48355TIP3 H256673 8.933 7.254 0.220 0.1630 -0.2065 0.7302 +48356TIP3 OH256674 6.682 0.379 1.029 -0.4154 0.0168 -0.2577 +48356TIP3 H156675 6.777 0.373 1.038 -0.5254 -1.4770 0.1762 +48356TIP3 H256676 6.649 0.299 1.071 -1.7365 -0.6692 -2.4527 +48357TIP3 OH256677 8.688 4.944 1.814 0.0492 -0.1424 0.1240 +48357TIP3 H156678 8.717 4.887 1.886 -1.7032 -0.4932 0.5941 +48357TIP3 H256679 8.604 4.979 1.843 -0.9351 -0.6534 -1.9282 +48358TIP3 OH256680 9.822 5.529 3.446 0.3976 -0.2101 -0.2759 +48358TIP3 H156681 9.822 5.434 3.431 -2.3692 0.0334 -2.9874 +48358TIP3 H256682 9.741 5.545 3.495 -2.1836 1.0040 -4.3861 +48359TIP3 OH256683 8.719 11.428 20.752 -0.3782 0.2974 0.1552 +48359TIP3 H156684 8.803 11.471 20.768 -0.1555 0.4232 -1.2302 +48359TIP3 H256685 8.674 11.431 20.837 1.4332 -0.7460 1.2182 +48360TIP3 OH256686 5.285 5.653 21.412 0.0834 -0.8148 0.9334 +48360TIP3 H156687 5.200 5.617 21.438 -0.3985 0.3424 1.0128 +48360TIP3 H256688 5.276 5.747 21.426 1.2221 -0.6303 0.4794 +48361TIP3 OH256689 6.142 11.079 22.403 -0.1982 -0.3798 0.0017 +48361TIP3 H156690 6.085 11.141 22.449 -1.9760 -1.7805 -0.2372 +48361TIP3 H256691 6.094 10.996 22.404 0.3149 -0.8333 -3.1644 +48362TIP3 OH256692 1.517 9.343 0.760 0.1582 0.3636 0.6523 +48362TIP3 H156693 1.473 9.264 0.792 0.7101 -0.1162 0.2514 +48362TIP3 H256694 1.446 9.405 0.744 -0.2896 -0.0737 0.9147 +48363TIP3 OH256695 6.551 4.173 19.619 0.1432 0.1489 0.5558 +48363TIP3 H156696 6.539 4.204 19.708 0.7131 1.1588 0.2922 +48363TIP3 H256697 6.475 4.206 19.571 1.0363 1.7038 0.1455 +48364TIP3 OH256698 0.565 0.415 21.470 -0.1609 0.1427 -0.2227 +48364TIP3 H156699 0.553 0.471 21.546 -0.3140 2.7192 -2.0022 +48364TIP3 H256700 0.658 0.393 21.469 0.4472 2.5464 -0.8254 +48365TIP3 OH256701 5.257 7.004 1.820 0.4222 -0.1412 0.3961 +48365TIP3 H156702 5.276 6.924 1.869 1.0141 -0.4975 -0.3992 +48365TIP3 H256703 5.315 7.000 1.744 -1.4714 -0.3216 -1.1284 +48366TIP3 OH256704 2.050 2.529 23.457 0.0262 0.4253 0.0956 +48366TIP3 H156705 1.996 2.554 23.383 0.4668 -1.5638 -0.9810 +48366TIP3 H256706 2.076 2.612 23.498 -1.8826 1.4901 -0.7306 +48367TIP3 OH256707 1.782 5.082 22.214 -0.6183 -0.1917 -0.1804 +48367TIP3 H156708 1.862 5.036 22.238 -0.8218 -1.2538 -1.4223 +48367TIP3 H256709 1.739 5.024 22.151 -0.8821 1.7236 -1.8511 +48368TIP3 OH256710 11.634 4.383 21.083 0.3072 0.0865 -0.5092 +48368TIP3 H156711 11.587 4.466 21.083 -0.5529 -0.3680 1.2634 +48368TIP3 H256712 11.574 4.321 21.122 1.4930 -1.0549 -0.4315 +48369TIP3 OH256713 10.622 7.850 1.446 0.2362 -0.3782 0.1691 +48369TIP3 H156714 10.600 7.786 1.513 1.4166 -1.6739 -0.6169 +48369TIP3 H256715 10.626 7.934 1.492 -1.1412 -0.8879 1.2656 +48370TIP3 OH256716 4.756 5.940 19.615 -0.4508 0.0754 0.4257 +48370TIP3 H156717 4.796 5.899 19.538 -3.1198 -0.8991 -0.5460 +48370TIP3 H256718 4.750 5.869 19.679 2.0001 0.9398 1.7735 +48371TIP3 OH256719 0.978 10.296 3.136 0.3293 0.0236 0.6050 +48371TIP3 H156720 0.985 10.353 3.213 -0.9532 0.8447 0.1513 +48371TIP3 H256721 0.884 10.284 3.124 0.5219 -0.4281 -0.5881 +48372TIP3 OH256722 10.196 8.760 1.793 0.4004 -0.2913 0.0272 +48372TIP3 H156723 10.175 8.680 1.841 -0.9530 0.8208 1.4042 +48372TIP3 H256724 10.156 8.747 1.707 -2.4011 -0.0226 1.1702 +48373TIP3 OH256725 2.615 4.851 19.707 0.2881 -0.9377 0.0161 +48373TIP3 H156726 2.524 4.824 19.720 -0.8102 0.9648 -2.7322 +48373TIP3 H256727 2.632 4.914 19.778 -1.1608 -0.0395 -0.3930 +48374TIP3 OH256728 6.876 1.271 22.803 -0.3205 0.1340 -0.2821 +48374TIP3 H156729 6.833 1.307 22.725 -1.0868 -1.9634 -0.8996 +48374TIP3 H256730 6.806 1.266 22.868 0.0005 0.5942 0.1067 +48375TIP3 OH256731 10.510 4.008 20.250 0.4351 -0.2116 -0.3811 +48375TIP3 H156732 10.524 3.916 20.227 0.3894 -0.1688 -0.5858 +48375TIP3 H256733 10.475 4.006 20.339 0.7554 -0.3738 -0.2585 +48376TIP3 OH256734 10.816 10.682 19.734 -0.4451 0.0604 -0.5203 +48376TIP3 H156735 10.794 10.754 19.675 0.7045 0.6308 -0.2833 +48376TIP3 H256736 10.909 10.694 19.753 -0.2688 -1.4175 -0.3613 +48377TIP3 OH256737 9.296 7.081 1.229 0.3038 -0.2076 0.3916 +48377TIP3 H156738 9.248 7.024 1.289 0.4628 -1.1936 -0.3688 +48377TIP3 H256739 9.256 7.167 1.239 -0.7164 -0.7078 0.7544 +48378TIP3 OH256740 5.884 2.986 21.661 -0.3449 0.2437 -0.4900 +48378TIP3 H156741 5.837 3.033 21.729 0.9509 0.2004 0.4844 +48378TIP3 H256742 5.816 2.949 21.605 -1.4348 0.6904 0.5074 +48379TIP3 OH256743 11.086 10.057 1.367 0.9631 0.1719 0.0710 +48379TIP3 H156744 11.011 9.999 1.355 0.7484 0.3994 0.3114 +48379TIP3 H256745 11.132 10.054 1.283 -0.2722 1.3937 -0.6922 +48380TIP3 OH256746 4.007 5.120 3.824 0.6838 -0.1134 -0.0396 +48380TIP3 H156747 4.004 5.216 3.831 -0.4115 -0.1457 0.2611 +48380TIP3 H256748 4.084 5.094 3.874 0.3292 0.5474 0.8740 +48381TIP3 OH256749 8.199 4.927 21.342 -0.1193 0.5031 0.4274 +48381TIP3 H156750 8.115 4.972 21.344 0.7322 2.4604 -2.1936 +48381TIP3 H256751 8.192 4.860 21.410 -4.3637 -0.5187 -0.7187 +48382TIP3 OH256752 9.053 11.430 0.802 -0.3880 0.1268 0.0603 +48382TIP3 H156753 9.069 11.336 0.813 1.3013 0.5316 1.5716 +48382TIP3 H256754 9.138 11.466 0.779 -0.6946 1.4677 0.9219 +48383TIP3 OH256755 4.115 7.737 23.306 -0.0299 0.1921 -0.0009 +48383TIP3 H156756 4.196 7.787 23.314 0.3485 0.2791 -3.1094 +48383TIP3 H256757 4.066 7.781 23.236 -1.5146 -1.4524 -0.0900 +48384TIP3 OH256758 5.101 3.356 22.833 0.3469 0.1107 0.2897 +48384TIP3 H156759 5.013 3.376 22.803 0.3952 2.0848 1.3064 +48384TIP3 H256760 5.088 3.303 22.912 -0.0052 1.3357 1.0845 +48385TIP3 OH256761 3.775 2.658 22.555 -0.1149 -0.1255 0.0665 +48385TIP3 H156762 3.719 2.614 22.619 0.2702 -1.2846 -0.3685 +48385TIP3 H256763 3.856 2.607 22.554 0.0563 0.1379 -1.0082 +48386TIP3 OH256764 2.368 1.943 1.475 -0.1747 -0.2426 -0.7099 +48386TIP3 H156765 2.432 1.884 1.435 -0.2529 -0.5795 -0.3373 +48386TIP3 H256766 2.352 2.009 1.408 1.6756 0.7031 -0.2911 +48387TIP3 OH256767 0.495 8.666 21.589 0.2172 -0.0125 0.2228 +48387TIP3 H156768 0.575 8.716 21.571 0.2768 0.3784 1.4734 +48387TIP3 H256769 0.425 8.716 21.546 0.7026 -0.7470 -1.5140 +48388TIP3 OH256770 3.507 10.807 20.557 -0.1199 -0.2461 0.1361 +48388TIP3 H156771 3.447 10.802 20.632 0.3180 1.1734 0.6260 +48388TIP3 H256772 3.560 10.885 20.575 1.7810 -1.3611 -0.3542 +48389TIP3 OH256773 10.453 3.254 0.075 -0.0846 0.0867 0.2161 +48389TIP3 H156774 10.425 3.233 0.164 0.1185 -1.7547 -0.1072 +48389TIP3 H256775 10.534 3.205 0.064 0.4461 1.1307 -0.6509 +48390TIP3 OH256776 6.559 6.162 0.791 0.2358 0.6588 0.6924 +48390TIP3 H156777 6.589 6.201 0.709 0.5790 0.9617 0.9568 +48390TIP3 H256778 6.553 6.236 0.852 1.0014 0.2988 1.2333 +48391TIP3 OH256779 5.481 3.889 3.756 -0.2355 -0.0431 0.4986 +48391TIP3 H156780 5.401 3.862 3.803 -0.4550 1.4287 1.0232 +48391TIP3 H256781 5.478 3.985 3.758 0.8300 0.0279 -0.7336 +48392TIP3 OH256782 0.249 2.289 0.410 -0.4383 0.0824 0.0774 +48392TIP3 H156783 0.343 2.277 0.401 -0.1698 -1.1374 3.3493 +48392TIP3 H256784 0.213 2.201 0.415 -1.6564 0.5331 -0.3017 +48393TIP3 OH256785 5.651 3.961 2.719 0.4555 0.4656 0.5702 +48393TIP3 H156786 5.568 3.953 2.765 0.2885 -0.2197 0.1607 +48393TIP3 H256787 5.706 3.892 2.756 -0.0474 -0.8323 -1.0215 +48394TIP3 OH256788 4.783 7.176 2.920 -0.1631 0.2603 0.1401 +48394TIP3 H156789 4.805 7.183 2.828 -0.6044 1.9974 0.1318 +48394TIP3 H256790 4.768 7.266 2.948 -2.9397 -0.4249 1.1863 +48395TIP3 OH256791 5.326 2.297 20.942 -0.3300 0.2592 -0.2581 +48395TIP3 H156792 5.420 2.280 20.937 0.0800 2.2513 -0.2615 +48395TIP3 H256793 5.300 2.260 21.026 0.2079 -1.2693 -0.7323 +48396TIP3 OH256794 7.151 0.743 21.502 -0.0419 -0.1172 -0.4593 +48396TIP3 H156795 7.246 0.729 21.507 -0.2993 -1.6432 0.6816 +48396TIP3 H256796 7.123 0.687 21.429 -0.1883 -0.3426 -0.2280 +48397TIP3 OH256797 3.443 9.856 23.557 0.5735 0.1089 0.8050 +48397TIP3 H156798 3.522 9.871 23.506 0.9908 -1.0873 1.0723 +48397TIP3 H256799 3.469 9.795 23.626 -0.8594 -1.4451 0.0622 +48398TIP3 OH256800 10.989 2.863 22.418 -0.2828 -0.1203 0.3584 +48398TIP3 H156801 11.005 2.770 22.401 -1.6464 0.0091 -2.3629 +48398TIP3 H256802 10.898 2.866 22.450 -0.0804 0.2504 0.9116 +48399TIP3 OH256803 8.316 6.352 1.530 -0.2313 -0.0188 -0.5277 +48399TIP3 H156804 8.258 6.427 1.544 -0.5085 -0.2118 -0.6401 +48399TIP3 H256805 8.343 6.325 1.617 0.8264 0.9534 -0.5236 +48400TIP3 OH256806 10.623 7.209 3.041 0.4691 0.9595 -0.0165 +48400TIP3 H156807 10.564 7.284 3.053 -0.5890 0.0764 0.5234 +48400TIP3 H256808 10.705 7.247 3.010 0.4155 2.4783 1.5938 +48401TIP3 OH256809 4.703 8.235 0.909 0.6592 -0.2096 -0.0515 +48401TIP3 H156810 4.783 8.249 0.859 -0.2578 1.2176 -1.1970 +48401TIP3 H256811 4.640 8.201 0.846 0.0258 -0.2252 0.5656 +48402TIP3 OH256812 5.997 9.622 22.818 0.4900 0.0501 0.1263 +48402TIP3 H156813 5.956 9.703 22.848 -0.6401 -1.1334 2.0299 +48402TIP3 H256814 6.075 9.650 22.771 -0.9618 2.2961 -1.1436 +48403TIP3 OH256815 3.173 4.588 1.860 -0.2548 1.1063 -0.4313 +48403TIP3 H156816 3.219 4.641 1.925 0.1800 0.9630 -0.6244 +48403TIP3 H256817 3.242 4.544 1.811 -0.6224 -0.7079 0.5815 +48404TIP3 OH256818 3.840 6.196 3.109 -0.0867 -0.3796 0.1816 +48404TIP3 H156819 3.788 6.269 3.076 -0.4869 -0.2493 1.0484 +48404TIP3 H256820 3.839 6.131 3.039 -1.5233 -0.4244 0.2062 +48405TIP3 OH256821 9.156 7.848 4.048 0.2898 0.2515 0.0892 +48405TIP3 H156822 9.089 7.895 3.999 0.4091 -1.2358 -1.6100 +48405TIP3 H256823 9.234 7.903 4.041 0.4793 -0.1929 -2.0232 +48406TIP3 OH256824 2.091 7.791 0.683 -0.0272 0.2646 0.5370 +48406TIP3 H156825 1.999 7.796 0.659 0.2955 1.1323 -0.5958 +48406TIP3 H256826 2.091 7.787 0.779 -1.2685 -0.9886 0.5067 +48407TIP3 OH256827 11.268 10.933 22.334 0.2245 0.4014 0.3899 +48407TIP3 H156828 11.346 10.883 22.360 0.0514 -0.1806 -0.1947 +48407TIP3 H256829 11.235 10.888 22.257 -0.3260 1.0310 0.2497 +48408TIP3 OH256830 11.299 8.585 2.413 -0.1530 -0.0779 0.3847 +48408TIP3 H156831 11.238 8.538 2.469 0.1055 0.7442 1.3877 +48408TIP3 H256832 11.362 8.625 2.473 0.2929 0.6140 -0.5041 +48409TIP3 OH256833 4.755 2.624 20.885 -0.0150 0.2627 -0.0306 +48409TIP3 H156834 4.793 2.681 20.952 -0.1290 0.3553 -0.0437 +48409TIP3 H256835 4.829 2.598 20.830 0.0386 0.3856 -0.0146 +48410TIP3 OH256836 6.796 10.863 1.501 0.8496 0.2391 -0.1352 +48410TIP3 H156837 6.771 10.847 1.410 1.1680 -0.9800 -0.0203 +48410TIP3 H256838 6.802 10.959 1.507 -0.5549 0.4173 -1.0148 +48411TIP3 OH256839 0.455 7.568 3.651 -0.0679 0.1947 0.3610 +48411TIP3 H156840 0.488 7.655 3.675 0.0285 0.4392 -0.5870 +48411TIP3 H256841 0.530 7.524 3.612 0.0773 -0.5974 1.5104 +48412TIP3 OH256842 9.972 4.211 23.356 -0.1025 0.0249 -0.1780 +48412TIP3 H156843 9.992 4.146 23.288 0.7948 -0.5404 0.5899 +48412TIP3 H256844 9.932 4.160 23.426 0.8769 0.2362 0.5547 +48413TIP3 OH256845 5.788 4.247 20.719 0.5500 -0.0273 0.6010 +48413TIP3 H156846 5.732 4.239 20.796 0.3458 -1.0837 0.3661 +48413TIP3 H256847 5.838 4.165 20.717 0.9250 0.2081 -0.0932 +48414TIP3 OH256848 2.713 3.793 2.957 0.3106 0.1195 0.1255 +48414TIP3 H156849 2.716 3.704 2.991 1.5792 0.6609 1.5496 +48414TIP3 H256850 2.801 3.808 2.922 0.4332 1.1148 0.8131 +48415TIP3 OH256851 1.800 3.501 21.983 -0.2113 0.1440 0.0559 +48415TIP3 H156852 1.731 3.564 21.964 1.9833 2.3961 -1.0433 +48415TIP3 H256853 1.880 3.540 21.947 1.5101 -2.7856 0.2863 +48416TIP3 OH256854 8.738 5.208 20.270 -0.7096 -0.2368 0.2697 +48416TIP3 H156855 8.815 5.194 20.216 -1.3667 -0.6663 -0.5739 +48416TIP3 H256856 8.694 5.284 20.232 0.3048 1.2722 1.9424 +48417TIP3 OH256857 5.303 5.124 2.302 -0.5667 -0.1734 0.3525 +48417TIP3 H156858 5.360 5.199 2.315 -1.4538 0.4271 0.8765 +48417TIP3 H256859 5.217 5.153 2.332 -1.2546 -0.9224 -0.7888 +48418TIP3 OH256860 1.731 11.405 2.217 0.5623 0.3373 0.4411 +48418TIP3 H156861 1.686 11.452 2.147 0.4439 0.2974 0.4894 +48418TIP3 H256862 1.666 11.344 2.250 1.1255 -0.7952 -0.5021 +48419TIP3 OH256863 8.211 8.164 19.794 0.7438 -0.2024 0.7883 +48419TIP3 H156864 8.139 8.108 19.764 0.8415 -1.5665 2.8766 +48419TIP3 H256865 8.177 8.205 19.874 1.6740 0.5348 0.8136 +48420TIP3 OH256866 0.894 4.849 3.682 0.1729 -0.2816 0.1629 +48420TIP3 H156867 0.825 4.813 3.738 -0.4821 1.5394 0.5676 +48420TIP3 H256868 0.924 4.928 3.726 2.0714 -0.6381 -0.3569 +48421TIP3 OH256869 4.547 3.575 22.019 0.1030 0.6268 0.2992 +48421TIP3 H156870 4.543 3.601 21.927 1.0781 1.7417 0.5439 +48421TIP3 H256871 4.635 3.537 22.029 -0.8729 -1.7972 0.2279 +48422TIP3 OH256872 5.900 8.354 3.789 0.1269 0.2660 0.4628 +48422TIP3 H156873 5.982 8.350 3.739 -0.5471 -2.1830 -0.5924 +48422TIP3 H256874 5.847 8.420 3.744 1.0148 0.9531 0.3976 +48423TIP3 OH256875 0.959 5.005 1.819 0.4189 -0.1418 -0.2301 +48423TIP3 H156876 0.983 5.018 1.727 -1.5269 0.3959 -0.7049 +48423TIP3 H256877 0.865 4.990 1.817 0.5490 -1.4075 1.5872 +48424TIP3 OH256878 6.083 1.460 23.229 0.1909 0.5199 -0.4039 +48424TIP3 H156879 6.056 1.541 23.186 -1.1295 1.5481 2.1655 +48424TIP3 H256880 6.005 1.430 23.275 0.6935 -2.2068 -1.1629 +48425TIP3 OH256881 10.182 6.218 19.892 0.2374 -0.4378 0.3291 +48425TIP3 H156882 10.184 6.230 19.987 -0.0024 -0.1836 0.3039 +48425TIP3 H256883 10.238 6.142 19.877 1.3675 0.3359 0.5364 +48426TIP3 OH256884 5.655 9.587 20.664 -0.4749 -0.0681 -0.2184 +48426TIP3 H156885 5.712 9.566 20.590 0.0806 -1.2274 0.4987 +48426TIP3 H256886 5.707 9.647 20.718 -0.5828 0.1813 -0.3937 +48427TIP3 OH256887 9.424 6.858 22.593 0.9347 -0.0733 -0.1843 +48427TIP3 H156888 9.473 6.834 22.515 -0.8385 -1.0144 -1.0589 +48427TIP3 H256889 9.460 6.943 22.619 2.9027 -0.6639 -0.8371 +48428TIP3 OH256890 8.180 8.496 22.303 0.4479 -0.5476 -0.2696 +48428TIP3 H156891 8.187 8.545 22.385 1.0798 -1.8370 0.4741 +48428TIP3 H256892 8.185 8.404 22.329 -1.7782 -1.1013 -1.5047 +48429TIP3 OH256893 0.918 7.882 3.449 0.0946 -0.4430 0.5584 +48429TIP3 H156894 0.908 7.787 3.446 0.8717 -0.5179 -0.7893 +48429TIP3 H256895 0.977 7.901 3.376 -0.3503 1.1123 0.5828 +48430TIP3 OH256896 -0.023 4.858 2.249 0.1071 0.3642 0.1622 +48430TIP3 H156897 0.067 4.859 2.280 0.3801 -0.9522 -0.4993 +48430TIP3 H256898 -0.019 4.896 2.161 0.0446 0.1693 0.0740 +48431TIP3 OH256899 7.897 10.178 22.477 0.0147 -1.0136 -0.4972 +48431TIP3 H156900 7.879 10.087 22.455 0.7684 -1.1119 -0.7435 +48431TIP3 H256901 7.977 10.175 22.531 0.2118 -0.4809 -0.7468 +48432TIP3 OH256902 1.072 7.779 21.113 0.1924 0.5261 -0.0308 +48432TIP3 H156903 1.124 7.771 21.032 0.1722 -1.2423 0.0859 +48432TIP3 H256904 1.127 7.739 21.180 -0.6538 0.0796 0.4087 +48433TIP3 OH256905 3.890 0.773 0.543 0.0541 -0.0646 -0.0987 +48433TIP3 H156906 3.828 0.745 0.611 0.3461 -0.5680 -0.0426 +48433TIP3 H256907 3.838 0.831 0.486 -0.5587 -0.7522 -0.2474 +48434TIP3 OH256908 8.746 6.753 0.145 -0.3135 0.6439 0.0494 +48434TIP3 H156909 8.675 6.691 0.160 -0.5902 0.5213 -1.6554 +48434TIP3 H256910 8.738 6.816 0.218 -2.6480 1.0654 -0.4858 +48435TIP3 OH256911 7.683 0.571 3.448 -0.0826 -0.5527 0.5318 +48435TIP3 H156912 7.771 0.535 3.461 -0.7648 -2.3417 0.4641 +48435TIP3 H256913 7.669 0.626 3.525 1.5487 0.7910 -0.0624 +48436TIP3 OH256914 5.987 0.823 3.437 0.0748 -0.0227 0.0774 +48436TIP3 H156915 5.975 0.896 3.497 1.7175 -0.1770 0.6412 +48436TIP3 H256916 6.053 0.853 3.375 -0.3539 -0.4902 -0.6285 +48437TIP3 OH256917 11.297 6.447 20.518 -0.3025 0.2165 0.1228 +48437TIP3 H156918 11.385 6.483 20.508 -0.2412 0.0351 -0.0113 +48437TIP3 H256919 11.241 6.524 20.530 -0.4332 0.5201 -1.9767 +48438TIP3 OH256920 7.390 1.201 3.042 0.9193 0.3699 -0.3734 +48438TIP3 H156921 7.306 1.240 3.017 1.2431 0.2877 -1.6627 +48438TIP3 H256922 7.402 1.226 3.133 -0.0671 1.1837 -0.4526 +48439TIP3 OH256923 5.063 9.163 21.416 -0.1519 0.2058 -0.4070 +48439TIP3 H156924 5.145 9.146 21.462 -0.9912 0.8188 1.3593 +48439TIP3 H256925 5.020 9.077 21.411 -0.5774 0.3246 1.0099 +48440TIP3 OH256926 1.728 9.348 0.071 0.1454 -0.0065 -0.5228 +48440TIP3 H156927 1.653 9.296 0.101 0.8517 -0.5333 0.3740 +48440TIP3 H256928 1.728 9.337 -0.024 0.7057 -2.2836 -0.3039 +48441TIP3 OH256929 4.768 1.534 4.037 0.4446 -0.3272 0.1190 +48441TIP3 H156930 4.702 1.536 4.106 0.3263 2.7028 0.0200 +48441TIP3 H256931 4.728 1.484 3.966 -1.6316 1.1124 0.1997 +48442TIP3 OH256932 10.840 0.163 22.166 0.0329 0.5633 -0.3927 +48442TIP3 H156933 10.849 0.081 22.116 1.5069 1.1668 -1.1608 +48442TIP3 H256934 10.874 0.142 22.253 0.0045 0.2437 -0.4571 +48443TIP3 OH256935 0.097 4.220 2.877 0.0340 -0.5238 -0.0390 +48443TIP3 H156936 0.132 4.165 2.807 -0.1266 -1.3009 0.4714 +48443TIP3 H256937 0.038 4.162 2.926 -0.1307 0.1003 0.5216 +48444TIP3 OH256938 6.833 10.000 22.947 -0.4720 -0.2250 -0.3229 +48444TIP3 H156939 6.753 10.014 22.999 0.0364 -0.4317 0.5482 +48444TIP3 H256940 6.803 9.995 22.857 -1.5677 -1.2395 0.0724 +48445TIP3 OH256941 9.331 2.003 20.495 0.5881 -0.5858 0.4787 +48445TIP3 H156942 9.258 2.049 20.536 0.9799 0.1456 0.3799 +48445TIP3 H256943 9.367 1.948 20.564 0.2610 -0.5730 0.6638 +48446TIP3 OH256944 4.454 3.490 21.629 1.1332 0.6743 0.5065 +48446TIP3 H156945 4.364 3.471 21.656 0.8582 0.9433 -0.2155 +48446TIP3 H256946 4.464 3.584 21.639 0.7149 0.9349 -1.2089 +48447TIP3 OH256947 4.697 5.575 1.195 0.3968 0.1081 -0.0939 +48447TIP3 H156948 4.605 5.551 1.211 1.4170 -1.9340 3.9680 +48447TIP3 H256949 4.736 5.496 1.159 0.9666 0.2935 0.1156 +48448TIP3 OH256950 3.560 2.530 23.255 -0.1518 0.1146 0.4408 +48448TIP3 H156951 3.643 2.482 23.251 -0.3046 -0.0705 -1.0445 +48448TIP3 H256952 3.505 2.480 23.314 -0.4390 -1.8025 -1.3450 +48449TIP3 OH256953 0.227 10.343 3.094 -0.1843 0.5070 0.0925 +48449TIP3 H156954 0.272 10.319 3.013 0.0473 1.8213 -0.1879 +48449TIP3 H256955 0.216 10.438 3.088 -1.6048 0.4124 0.8798 +48450TIP3 OH256956 6.777 9.082 23.485 -0.4507 -0.1502 0.2703 +48450TIP3 H156957 6.746 9.057 23.572 1.5132 2.0884 1.7207 +48450TIP3 H256958 6.812 9.170 23.496 -0.6212 0.4329 -2.9439 +48451TIP3 OH256959 5.174 7.832 2.343 0.4268 -0.1028 0.8695 +48451TIP3 H156960 5.172 7.752 2.290 0.6993 -0.3961 1.2977 +48451TIP3 H256961 5.130 7.807 2.424 -1.8480 0.8998 0.0352 +48452TIP3 OH256962 1.680 9.404 19.515 0.5960 -0.1432 0.4056 +48452TIP3 H156963 1.649 9.349 19.443 0.5699 -1.2941 1.2542 +48452TIP3 H256964 1.757 9.357 19.549 0.8990 0.6316 0.8065 +48453TIP3 OH256965 2.702 8.909 0.961 0.2877 0.0201 -0.3755 +48453TIP3 H156966 2.666 8.861 1.036 -0.0616 -1.4470 -1.4353 +48453TIP3 H256967 2.797 8.899 0.970 0.4594 2.4325 1.4734 +48454TIP3 OH256968 1.583 4.307 2.871 0.2915 -0.0229 -0.1448 +48454TIP3 H156969 1.637 4.243 2.917 0.0986 0.1265 0.2916 +48454TIP3 H256970 1.630 4.323 2.789 1.3584 0.7124 0.5730 +48455TIP3 OH256971 9.297 5.465 21.289 -0.3338 -0.2510 -0.3135 +48455TIP3 H156972 9.286 5.385 21.239 -1.3767 1.3066 -2.7825 +48455TIP3 H256973 9.384 5.497 21.264 -0.1689 -0.2892 0.1914 +48456TIP3 OH256974 9.483 4.314 22.390 -0.6388 -0.0265 0.1411 +48456TIP3 H156975 9.432 4.394 22.372 1.0745 0.6277 -2.3561 +48456TIP3 H256976 9.553 4.344 22.447 -0.1872 0.2231 -0.5279 +48457TIP3 OH256977 9.322 6.224 0.883 -0.6197 -0.3026 -0.0711 +48457TIP3 H156978 9.347 6.138 0.918 -0.3225 -0.2922 -0.2525 +48457TIP3 H256979 9.309 6.208 0.789 -0.2605 -0.0829 -0.1578 +48458TIP3 OH256980 1.745 6.962 22.333 0.3350 0.2510 0.0510 +48458TIP3 H156981 1.699 6.880 22.315 -0.9526 0.6797 1.2464 +48458TIP3 H256982 1.713 7.022 22.265 0.1525 0.1832 0.0769 +48459TIP3 OH256983 10.504 6.353 3.090 0.4454 -0.3567 -0.0318 +48459TIP3 H156984 10.587 6.371 3.135 0.4142 0.5209 -0.3215 +48459TIP3 H256985 10.437 6.373 3.155 0.3932 1.0887 -0.4956 +48460TIP3 OH256986 2.741 10.929 21.208 -0.2058 0.1155 -0.0670 +48460TIP3 H156987 2.748 10.908 21.115 -0.5155 -2.3220 0.3825 +48460TIP3 H256988 2.653 10.901 21.232 0.7000 -1.6329 1.4330 +48461TIP3 OH256989 4.213 2.153 22.297 -0.3170 0.2711 -0.5982 +48461TIP3 H156990 4.219 2.245 22.272 -1.7619 0.3677 -0.6625 +48461TIP3 H256991 4.122 2.129 22.279 0.5300 -1.7948 -2.7612 +48462TIP3 OH256992 8.629 3.678 22.656 -0.1960 -0.2323 -0.3921 +48462TIP3 H156993 8.690 3.744 22.690 -1.4054 0.1574 1.1214 +48462TIP3 H256994 8.685 3.615 22.612 1.2463 0.4572 0.3817 +48463TIP3 OH256995 7.209 2.275 20.884 -0.3926 -0.4946 -0.4445 +48463TIP3 H156996 7.236 2.256 20.974 -1.1527 0.8174 0.0917 +48463TIP3 H256997 7.196 2.189 20.844 2.8391 -1.1737 -0.2524 +48464TIP3 OH256998 3.594 6.774 1.802 -0.4675 0.7531 -0.1397 +48464TIP3 H156999 3.616 6.786 1.894 2.9613 -3.1585 -0.1845 +48464TIP3 H257000 3.509 6.730 1.803 -1.2795 2.2638 0.9729 +48465TIP3 OH257001 5.972 6.803 4.893 -0.3335 -0.0059 0.6808 +48465TIP3 H157002 5.906 6.742 4.925 1.8043 -2.0466 1.4643 +48465TIP3 H257003 6.043 6.798 4.957 0.8407 1.6686 -0.4079 +48466TIP3 OH257004 9.921 5.997 23.449 0.4091 -0.0985 0.0882 +48466TIP3 H157005 9.918 6.031 23.539 -0.2994 -2.5156 1.0571 +48466TIP3 H257006 9.971 5.916 23.455 -0.8413 -1.0402 -1.4196 +48467TIP3 OH257007 0.247 0.023 20.084 0.5534 0.6114 0.3645 +48467TIP3 H157008 0.189 -0.054 20.086 -1.1137 1.8217 0.8961 +48467TIP3 H257009 0.194 0.091 20.041 1.5967 1.7629 0.8630 +48468TIP3 OH257010 6.127 10.239 1.755 -0.2552 0.3184 -0.2782 +48468TIP3 H157011 6.115 10.162 1.811 0.6340 1.4932 1.6040 +48468TIP3 H257012 6.222 10.249 1.749 -0.3475 0.7235 -1.3440 +48469TIP3 OH257013 11.309 11.152 2.954 -0.1053 -0.6953 0.1417 +48469TIP3 H157014 11.318 11.068 2.909 0.2760 -1.3158 1.3363 +48469TIP3 H257015 11.394 11.195 2.943 -0.0736 -0.7638 0.1129 +48470TIP3 OH257016 2.751 0.835 22.843 0.2512 0.2040 -0.0064 +48470TIP3 H157017 2.701 0.788 22.776 -0.0316 0.4019 0.0624 +48470TIP3 H257018 2.776 0.917 22.801 0.3849 0.1727 0.0113 +48471TIP3 OH257019 8.694 11.523 18.762 0.3215 -0.4240 0.2077 +48471TIP3 H157020 8.612 11.474 18.773 -0.2414 0.8222 1.8616 +48471TIP3 H257021 8.755 11.459 18.725 -1.1656 -1.5879 -0.3465 +48472TIP3 OH257022 10.485 8.828 21.116 -0.1491 -0.3227 0.4688 +48472TIP3 H157023 10.579 8.823 21.102 0.0732 0.5635 1.5520 +48472TIP3 H257024 10.448 8.763 21.056 1.0703 0.0138 -0.6657 +48473TIP3 OH257025 10.979 8.727 3.195 -0.1248 0.2577 0.1136 +48473TIP3 H157026 10.895 8.772 3.184 0.1668 1.1946 1.5136 +48473TIP3 H257027 10.969 8.676 3.275 1.4172 2.3601 1.7764 +48474TIP3 OH257028 9.443 4.955 22.614 0.6844 0.4119 0.4653 +48474TIP3 H157029 9.396 4.967 22.697 0.8120 1.1234 0.4354 +48474TIP3 H257030 9.394 4.886 22.569 -0.7021 1.5383 0.1752 +48475TIP3 OH257031 2.225 2.606 3.594 -0.0030 0.4868 -0.0993 +48475TIP3 H157032 2.232 2.643 3.682 0.0009 -0.2510 0.2158 +48475TIP3 H257033 2.316 2.594 3.565 -0.0031 0.5071 -0.1076 +48476TIP3 OH257034 6.347 7.103 3.406 0.3330 0.5803 0.5176 +48476TIP3 H157035 6.354 7.028 3.465 0.6678 0.0642 -0.1746 +48476TIP3 H257036 6.430 7.105 3.360 -0.2717 0.4439 -0.5940 +48477TIP3 OH257037 1.620 3.906 20.771 0.4871 0.2681 0.2882 +48477TIP3 H157038 1.672 3.946 20.701 -0.1904 1.3310 0.3697 +48477TIP3 H257039 1.667 3.825 20.792 1.3381 0.5071 -0.5882 +48478TIP3 OH257040 2.103 7.467 22.571 -0.3865 0.4018 0.1748 +48478TIP3 H157041 2.168 7.433 22.632 0.2439 -1.2831 -1.3705 +48478TIP3 H257042 2.023 7.420 22.593 0.1147 -1.0497 -0.9702 +48479TIP3 OH257043 3.215 3.386 21.405 0.1158 -0.5712 0.0450 +48479TIP3 H157044 3.268 3.373 21.483 -0.4301 1.1971 0.7584 +48479TIP3 H257045 3.157 3.458 21.427 0.3838 0.4214 -2.2231 +48480TIP3 OH257046 0.538 2.290 3.107 0.0821 0.3002 -0.2339 +48480TIP3 H157047 0.462 2.331 3.149 1.6346 1.1247 1.9543 +48480TIP3 H257048 0.501 2.235 3.038 -2.5698 -0.1440 1.4102 +48481TIP3 OH257049 4.475 7.843 22.484 0.0415 0.2682 -0.4914 +48481TIP3 H157050 4.491 7.759 22.442 3.1281 1.3096 -1.7079 +48481TIP3 H257051 4.475 7.907 22.413 0.5031 1.5607 0.6047 +48482TIP3 OH257052 0.081 5.786 4.140 -0.1976 0.2599 -0.3516 +48482TIP3 H157053 0.075 5.881 4.140 -1.6609 0.1860 -0.6636 +48482TIP3 H257054 -0.007 5.756 4.163 0.1317 -1.0223 -0.6754 +48483TIP3 OH257055 3.112 9.827 20.820 0.0580 -0.3326 -0.2972 +48483TIP3 H157056 3.120 9.911 20.776 2.2752 -1.0802 -1.5016 +48483TIP3 H257057 3.031 9.833 20.870 0.8510 3.0179 0.8064 +48484TIP3 OH257058 1.249 3.440 22.867 -0.1151 -0.3002 0.2780 +48484TIP3 H157059 1.330 3.491 22.868 0.2564 -0.8772 0.1357 +48484TIP3 H257060 1.277 3.351 22.846 -0.8570 -0.3779 -0.4541 +48485TIP3 OH257061 2.387 9.294 0.757 0.1894 0.0925 0.1552 +48485TIP3 H157062 2.293 9.276 0.768 0.0681 0.7841 0.3247 +48485TIP3 H257063 2.426 9.208 0.743 -0.3705 -0.2902 0.8196 +48486TIP3 OH257064 8.278 11.521 1.175 0.3848 0.3985 -0.6681 +48486TIP3 H157065 8.197 11.523 1.226 1.3726 -1.9178 1.1687 +48486TIP3 H257066 8.255 11.471 1.096 0.1178 -0.7470 0.1097 +48487TIP3 OH257067 6.856 6.792 22.013 -0.4349 -0.3967 -0.3583 +48487TIP3 H157068 6.873 6.857 22.081 -0.0907 -1.1298 0.2768 +48487TIP3 H257069 6.881 6.709 22.053 -0.6172 -0.8918 -1.2477 +48488TIP3 OH257070 7.825 8.906 23.543 0.0809 -0.1877 0.2217 +48488TIP3 H157071 7.774 8.972 23.496 2.5960 1.0189 -1.0237 +48488TIP3 H257072 7.859 8.849 23.475 1.0303 -0.4607 0.9003 +48489TIP3 OH257073 1.430 2.560 2.683 0.1768 0.0509 0.1664 +48489TIP3 H157074 1.383 2.642 2.670 -1.0194 -0.5996 0.2437 +48489TIP3 H257075 1.401 2.504 2.611 1.6646 -0.0208 -0.4070 +48490TIP3 OH257076 4.818 4.433 4.617 -0.1969 0.2198 0.8990 +48490TIP3 H157077 4.860 4.511 4.655 -1.2819 0.9843 0.5501 +48490TIP3 H257078 4.885 4.364 4.625 -0.1622 0.4609 3.7082 +48491TIP3 OH257079 11.090 1.573 23.077 0.2668 -0.4418 -0.0377 +48491TIP3 H157080 11.068 1.507 23.143 0.4597 -1.1012 -0.6315 +48491TIP3 H257081 11.095 1.525 22.995 -0.5178 0.4650 -0.6381 +48492TIP3 OH257082 5.208 9.911 19.263 -0.4750 -0.0371 0.5071 +48492TIP3 H157083 5.129 9.858 19.252 -0.1186 -0.3193 -0.9018 +48492TIP3 H257084 5.239 9.927 19.174 1.4100 -0.4747 1.0396 +48493TIP3 OH257085 0.542 4.986 20.017 0.3497 0.0993 0.2251 +48493TIP3 H157086 0.547 5.082 20.016 0.9498 0.1453 2.0483 +48493TIP3 H257087 0.479 4.966 20.087 -0.2356 -0.8493 -0.5467 +48494TIP3 OH257088 3.399 1.968 20.520 0.1016 0.3330 -0.4297 +48494TIP3 H157089 3.431 2.022 20.593 1.7774 -0.8508 -0.2343 +48494TIP3 H257090 3.443 2.005 20.443 0.4205 -0.0793 -0.4472 +48495TIP3 OH257091 5.686 3.974 20.597 0.8132 0.6793 0.1686 +48495TIP3 H157092 5.720 3.914 20.664 0.6130 0.2255 -0.1315 +48495TIP3 H257093 5.696 3.926 20.515 -0.5427 0.5285 0.0674 +48496TIP3 OH257094 4.804 0.476 22.890 0.1111 0.1002 0.4376 +48496TIP3 H157095 4.872 0.435 22.836 1.8459 0.6505 2.1130 +48496TIP3 H257096 4.773 0.407 22.948 -0.0933 0.0981 0.3302 +48497TIP3 OH257097 7.607 0.620 1.800 0.0655 0.3438 -0.6441 +48497TIP3 H157098 7.701 0.627 1.816 0.1920 0.1831 -1.2823 +48497TIP3 H257099 7.567 0.627 1.887 0.7061 -0.3248 -0.2859 +48498TIP3 OH257100 1.281 3.193 22.518 0.3226 0.6002 0.0673 +48498TIP3 H157101 1.223 3.139 22.466 -1.4186 2.1592 0.2768 +48498TIP3 H257102 1.261 3.170 22.609 0.3390 0.8197 0.1288 +48499TIP3 OH257103 6.057 10.914 23.384 0.0557 -0.1201 0.0760 +48499TIP3 H157104 6.115 10.960 23.445 -0.2693 0.6160 -0.1547 +48499TIP3 H257105 6.040 10.830 23.426 1.1673 -0.2973 0.2222 +48500TIP3 OH257106 1.625 6.192 3.357 0.1530 -0.9006 0.5439 +48500TIP3 H157107 1.569 6.193 3.434 -1.3692 1.7627 -0.4887 +48500TIP3 H257108 1.565 6.176 3.284 1.1913 -0.8514 -0.3380 +48501TIP3 OH257109 3.210 9.549 1.332 0.8155 0.2740 0.8789 +48501TIP3 H157110 3.252 9.632 1.356 0.6037 0.2605 1.3206 +48501TIP3 H257111 3.277 9.501 1.285 0.4816 1.2922 -0.7145 +48502TIP3 OH257112 8.173 8.481 22.650 -0.4670 0.5612 0.1914 +48502TIP3 H157113 8.092 8.441 22.681 -0.1919 0.1784 0.4190 +48502TIP3 H257114 8.223 8.409 22.613 -0.1797 0.7776 0.1536 +48503TIP3 OH257115 4.931 8.696 22.844 0.1863 -0.2629 0.4444 +48503TIP3 H157116 5.006 8.679 22.901 0.3992 0.8788 0.5315 +48503TIP3 H257117 4.889 8.773 22.882 0.5764 0.8043 -1.1463 +48504TIP3 OH257118 8.974 4.624 22.526 0.0780 -0.3251 0.2978 +48504TIP3 H157119 9.000 4.712 22.554 -0.4582 -0.3534 0.8883 +48504TIP3 H257120 8.901 4.639 22.466 0.7621 -0.3071 -0.5515 +48505TIP3 OH257121 3.798 5.395 21.993 0.0473 0.6868 0.6703 +48505TIP3 H157122 3.744 5.474 21.993 -0.4860 0.3268 0.4653 +48505TIP3 H257123 3.756 5.337 21.931 2.0927 1.3301 -1.4527 +48506TIP3 OH257124 9.324 10.956 1.326 -0.1945 0.1627 -0.2079 +48506TIP3 H157125 9.323 10.870 1.369 -0.0145 0.3728 0.2196 +48506TIP3 H257126 9.232 10.973 1.305 -0.4392 0.5328 1.0739 +48507TIP3 OH257127 0.189 6.559 1.533 0.3095 0.5884 -0.0448 +48507TIP3 H157128 0.143 6.478 1.512 -1.5376 1.7708 -0.7857 +48507TIP3 H257129 0.132 6.628 1.499 1.8433 2.2004 0.5478 +48508TIP3 OH257130 0.607 3.166 2.593 0.9551 0.0290 0.0423 +48508TIP3 H157131 0.547 3.103 2.552 1.0414 -0.4570 0.6484 +48508TIP3 H257132 0.618 3.235 2.527 -2.1011 1.3585 0.7191 +48509TIP3 OH257133 11.441 8.815 4.204 -0.6416 0.3853 -0.3221 +48509TIP3 H157134 11.446 8.842 4.295 -0.4900 -0.7292 0.0108 +48509TIP3 H257135 11.436 8.719 4.207 1.5225 0.1768 -1.5339 +48510TIP3 OH257136 2.148 7.423 19.899 -0.0121 0.1300 -0.4048 +48510TIP3 H157137 2.108 7.424 19.986 -0.0425 -0.8565 -0.3936 +48510TIP3 H257138 2.076 7.445 19.840 -0.0266 0.6583 -0.1991 +48511TIP3 OH257139 1.061 3.193 20.871 -0.2348 -0.1292 -0.2463 +48511TIP3 H157140 1.106 3.244 20.939 -1.2083 0.9072 -0.3427 +48511TIP3 H257141 1.036 3.112 20.915 0.1216 0.0541 0.3111 +48512TIP3 OH257142 6.683 2.874 1.034 0.0168 0.0317 -0.4335 +48512TIP3 H157143 6.703 2.925 0.956 0.0497 0.2800 -0.2659 +48512TIP3 H257144 6.663 2.940 1.101 0.0654 -0.1742 -0.2143 +48513TIP3 OH257145 3.080 3.913 19.448 -0.0632 0.1402 -0.4751 +48513TIP3 H157146 3.085 3.915 19.352 -0.4020 1.1742 -0.4802 +48513TIP3 H257147 2.986 3.907 19.467 -0.0382 0.5792 -0.2025 +48514TIP3 OH257148 7.441 4.893 2.641 -0.4473 0.0759 0.0527 +48514TIP3 H157149 7.512 4.884 2.704 0.6157 1.0180 -0.9607 +48514TIP3 H257150 7.485 4.915 2.558 -1.8692 -0.0565 -0.7700 +48515TIP3 OH257151 6.862 5.092 4.100 -0.1311 -0.5264 -0.8307 +48515TIP3 H157152 6.892 5.075 4.189 -0.7274 -0.0720 -0.5363 +48515TIP3 H257153 6.928 5.151 4.063 -1.2875 1.5537 0.2565 +48516TIP3 OH257154 8.602 6.347 2.951 0.4229 0.3536 -0.4274 +48516TIP3 H157155 8.561 6.268 2.985 -0.1717 0.5505 -0.6667 +48516TIP3 H257156 8.619 6.401 3.029 -0.5242 0.6123 -0.3789 +48517TIP3 OH257157 10.589 2.693 0.311 -0.0185 0.7803 0.4540 +48517TIP3 H157158 10.576 2.701 0.217 1.3163 -0.0893 0.1663 +48517TIP3 H257159 10.503 2.667 0.345 -0.6529 1.6437 -0.4272 +48518TIP3 OH257160 7.993 4.188 3.311 -0.3161 -0.2918 0.9529 +48518TIP3 H157161 7.905 4.217 3.287 -1.7846 -2.9945 2.6832 +48518TIP3 H257162 8.024 4.140 3.234 -1.3226 -1.2715 1.1393 +48519TIP3 OH257163 11.621 5.858 2.044 -0.4413 -0.1676 0.6190 +48519TIP3 H157164 11.691 5.886 1.986 -1.2258 -1.5321 -1.0800 +48519TIP3 H257165 11.658 5.783 2.091 0.3830 1.2778 2.3684 +48520TIP3 OH257166 4.088 3.821 20.457 -0.0654 0.4886 -0.2504 +48520TIP3 H157167 4.179 3.798 20.476 0.3437 1.7459 -0.5819 +48520TIP3 H257168 4.068 3.892 20.518 -0.6435 0.6031 -0.5625 +48521TIP3 OH257169 6.030 10.010 4.267 0.2200 -0.1905 -0.0328 +48521TIP3 H157170 6.101 9.952 4.243 0.1012 -0.1034 -0.6225 +48521TIP3 H257171 5.973 9.957 4.324 -0.4877 -1.0463 -1.4666 +48522TIP3 OH257172 3.790 7.954 2.634 0.2136 -0.5125 0.0576 +48522TIP3 H157173 3.867 8.010 2.645 -0.2015 0.0684 0.0619 +48522TIP3 H257174 3.734 8.002 2.573 -0.2082 -0.8625 0.1641 +48523TIP3 OH257175 11.498 3.196 1.414 -0.7667 0.2114 0.3834 +48523TIP3 H157176 11.504 3.111 1.369 0.7449 1.2340 -1.4974 +48523TIP3 H257177 11.469 3.257 1.346 2.4004 1.9878 0.4194 +48524TIP3 OH257178 7.446 0.557 22.553 -0.8641 0.3914 0.4454 +48524TIP3 H157179 7.401 0.473 22.547 2.9168 -1.8081 -0.7678 +48524TIP3 H257180 7.485 0.558 22.640 0.6437 -0.0810 -0.1934 +48525TIP3 OH257181 2.879 9.604 20.958 -0.0385 -0.0877 0.3918 +48525TIP3 H157182 2.946 9.588 21.024 0.5770 -0.5065 -0.3305 +48525TIP3 H257183 2.846 9.518 20.935 0.2309 0.0087 -0.3527 +48526TIP3 OH257184 1.177 11.379 2.487 0.0653 0.2109 0.6147 +48526TIP3 H157185 1.239 11.314 2.521 -0.0735 -0.6402 -0.6992 +48526TIP3 H257186 1.133 11.413 2.566 2.2099 0.8967 1.5885 +48527TIP3 OH257187 1.539 10.993 3.705 0.5076 0.3746 -0.4700 +48527TIP3 H157188 1.600 11.051 3.750 0.2877 1.2061 -1.2082 +48527TIP3 H257189 1.456 11.005 3.751 0.6971 -0.1381 0.0178 +48528TIP3 OH257190 7.163 4.803 20.011 0.2263 0.1095 -0.0134 +48528TIP3 H157191 7.190 4.858 20.085 -0.4332 -0.0640 0.3625 +48528TIP3 H257192 7.218 4.832 19.939 1.7745 -0.5745 0.8433 +48529TIP3 OH257193 8.339 10.963 2.967 0.2168 -0.0331 0.6811 +48529TIP3 H157194 8.295 11.029 2.913 1.6981 -0.1324 -0.7219 +48529TIP3 H257195 8.299 10.880 2.940 0.2576 0.0232 0.4389 +48530TIP3 OH257196 3.821 7.875 21.343 -0.4814 -0.5977 -0.8719 +48530TIP3 H157197 3.803 7.958 21.387 -1.6354 -1.6471 0.7336 +48530TIP3 H257198 3.807 7.894 21.250 -1.9834 0.6959 -0.4301 +48531TIP3 OH257199 0.515 0.841 23.532 -0.3282 1.0346 0.3201 +48531TIP3 H157200 0.591 0.814 23.584 0.6573 3.5071 0.2918 +48531TIP3 H257201 0.544 0.830 23.441 -0.6047 0.4504 0.3009 +48532TIP3 OH257202 0.734 8.400 2.671 0.1824 0.1674 -0.2413 +48532TIP3 H157203 0.737 8.310 2.704 -3.7266 -0.2680 -0.5779 +48532TIP3 H257204 0.753 8.454 2.748 1.2976 -0.9031 0.2685 +48533TIP3 OH257205 10.269 5.680 1.475 -0.3659 0.4195 -0.0687 +48533TIP3 H157206 10.263 5.649 1.565 1.4731 1.5825 0.5156 +48533TIP3 H257207 10.337 5.624 1.436 -2.8482 -1.7631 -1.5615 +48534TIP3 OH257208 7.759 4.934 3.108 -0.2252 0.3397 0.2236 +48534TIP3 H157209 7.775 5.027 3.122 0.3235 0.7002 -2.2457 +48534TIP3 H257210 7.694 4.932 3.037 0.8391 -1.1174 -0.7623 +48535TIP3 OH257211 2.459 3.755 1.538 -0.2466 0.6699 0.3934 +48535TIP3 H157212 2.438 3.786 1.450 0.1658 -2.1664 -0.8094 +48535TIP3 H257213 2.505 3.829 1.578 -1.2997 2.4043 -1.3660 +48536TIP3 OH257214 3.176 2.405 2.671 -0.1279 -0.2352 -0.4026 +48536TIP3 H157215 3.148 2.463 2.742 -0.3059 2.1535 -2.3112 +48536TIP3 H257216 3.202 2.324 2.715 -0.4128 1.0659 2.3486 +48537TIP3 OH257217 4.410 11.548 3.127 0.2065 -0.0380 0.0460 +48537TIP3 H157218 4.387 11.459 3.101 1.3430 -0.4340 0.3665 +48537TIP3 H257219 4.404 11.599 3.046 0.8959 -0.6835 -0.4238 +48538TIP3 OH257220 1.796 6.330 1.266 0.8502 0.0747 0.1937 +48538TIP3 H157221 1.791 6.424 1.250 -0.2011 -0.2211 -1.3370 +48538TIP3 H257222 1.810 6.291 1.180 3.7687 -1.0580 1.0338 +48539TIP3 OH257223 11.122 11.266 20.957 0.1789 -0.3941 0.4540 +48539TIP3 H157224 11.063 11.339 20.940 0.9783 0.1716 0.0522 +48539TIP3 H257225 11.182 11.297 21.025 0.7055 -0.5625 0.0785 +48540TIP3 OH257226 8.832 2.320 1.243 0.3118 0.3010 0.8910 +48540TIP3 H157227 8.793 2.363 1.167 0.8368 0.9542 0.9777 +48540TIP3 H257228 8.759 2.275 1.286 -0.1885 0.8227 0.6029 +48541TIP3 OH257229 6.303 8.286 2.203 -0.0518 0.2940 0.5831 +48541TIP3 H157230 6.228 8.322 2.250 0.3133 2.2777 -0.2802 +48541TIP3 H257231 6.269 8.267 2.115 -0.1308 -1.1847 0.8992 +48542TIP3 OH257232 10.876 5.345 2.256 0.9884 -1.1021 0.2616 +48542TIP3 H157233 10.886 5.277 2.324 -1.2588 -0.9532 0.8025 +48542TIP3 H257234 10.829 5.301 2.185 0.5084 -0.4095 0.1457 +48543TIP3 OH257235 1.152 11.229 2.089 0.3302 0.1196 -0.0153 +48543TIP3 H157236 1.112 11.144 2.103 -2.5221 1.4168 0.3208 +48543TIP3 H257237 1.080 11.286 2.064 1.7980 2.8427 1.4572 +48544TIP3 OH257238 5.078 5.343 2.210 -0.0110 0.9973 0.0425 +48544TIP3 H157239 5.026 5.398 2.269 0.2314 1.4827 -0.1826 +48544TIP3 H257240 5.042 5.255 2.220 -1.0146 1.3615 -0.2696 +48545TIP3 OH257241 1.263 3.532 19.764 0.2696 0.2773 0.1257 +48545TIP3 H157242 1.283 3.440 19.776 -0.6520 0.0480 -0.0368 +48545TIP3 H257243 1.239 3.540 19.672 1.2450 0.8602 -0.0878 +48546TIP3 OH257244 0.684 10.602 1.447 0.0364 -0.2941 0.5210 +48546TIP3 H157245 0.742 10.669 1.409 1.7558 -1.7338 0.4686 +48546TIP3 H257246 0.672 10.538 1.377 -1.4014 -0.1951 0.6477 +48547TIP3 OH257247 8.541 1.596 3.413 -0.6321 0.2471 -0.4112 +48547TIP3 H157248 8.498 1.674 3.448 0.1711 1.3099 -1.6903 +48547TIP3 H257249 8.471 1.532 3.403 -1.1216 0.3401 1.7846 +48548TIP3 OH257250 5.013 11.454 22.802 -0.5151 0.7547 -0.2800 +48548TIP3 H157251 4.937 11.464 22.744 -1.1887 2.2503 0.8027 +48548TIP3 H257252 5.012 11.362 22.826 -1.1219 0.4338 -1.4246 +48549TIP3 OH257253 10.294 6.937 19.837 -0.0755 -0.4348 -0.0109 +48549TIP3 H157254 10.295 6.864 19.774 0.7052 -0.8739 0.4963 +48549TIP3 H257255 10.300 7.015 19.782 -0.4015 -0.7740 -0.5363 +48550TIP3 OH257256 7.600 6.518 1.244 0.3420 0.2657 0.0226 +48550TIP3 H157257 7.694 6.520 1.227 0.3458 0.1200 0.0270 +48550TIP3 H257258 7.587 6.440 1.298 0.4092 1.0451 1.1852 +48551TIP3 OH257259 4.666 10.444 21.884 -0.4332 -0.1301 0.3527 +48551TIP3 H157260 4.649 10.459 21.977 -0.8826 -0.2469 0.2926 +48551TIP3 H257261 4.579 10.427 21.847 -0.1404 -1.1971 0.1220 +48552TIP3 OH257262 9.029 7.802 1.808 -0.2794 0.2452 1.1251 +48552TIP3 H157263 8.996 7.719 1.775 0.0780 0.7437 -0.5696 +48552TIP3 H257264 9.059 7.782 1.897 -0.9173 -1.2377 1.0355 +48553TIP3 OH257265 7.160 11.525 1.201 0.3061 0.2088 -0.6469 +48553TIP3 H157266 7.158 11.620 1.192 -0.5817 0.1584 -1.1160 +48553TIP3 H257267 7.083 11.505 1.255 0.8591 -0.1972 0.0089 +48554TIP3 OH257268 4.593 2.141 2.649 -0.5454 0.2738 -0.2468 +48554TIP3 H157269 4.526 2.142 2.581 -0.5778 0.8396 -0.2113 +48554TIP3 H257270 4.568 2.213 2.708 -0.3794 -0.0520 0.2261 +48555TIP3 OH257271 0.301 9.346 22.051 -0.7419 -0.7158 -0.3051 +48555TIP3 H157272 0.275 9.254 22.054 0.0191 -0.9311 0.0017 +48555TIP3 H257273 0.377 9.347 21.992 0.0984 -0.5177 0.7429 +48556TIP3 OH257274 7.529 10.100 2.346 -0.4179 0.4113 0.1295 +48556TIP3 H157275 7.507 10.109 2.438 -0.1721 -0.6353 0.3063 +48556TIP3 H257276 7.459 10.146 2.300 -1.3477 -0.3087 0.7877 +48557TIP3 OH257277 1.852 2.342 0.911 -0.1660 -0.0159 0.3674 +48557TIP3 H157278 1.943 2.362 0.890 -0.3655 0.6163 0.1001 +48557TIP3 H257279 1.852 2.323 1.005 0.3634 -0.7588 0.2292 +48558TIP3 OH257280 10.863 4.068 20.623 0.4562 -0.0015 -0.8305 +48558TIP3 H157281 10.819 4.149 20.649 -1.7921 -1.1714 -0.8090 +48558TIP3 H257282 10.874 4.019 20.705 4.3006 1.2911 -0.3614 +48559TIP3 OH257283 9.532 8.629 2.101 0.2525 -0.1665 -0.1664 +48559TIP3 H157284 9.564 8.563 2.163 1.0997 0.1866 -0.2144 +48559TIP3 H257285 9.472 8.581 2.044 -0.1792 -0.5978 0.6320 +48560TIP3 OH257286 3.285 10.592 21.203 0.0948 0.5650 0.0328 +48560TIP3 H157287 3.327 10.545 21.132 -1.0489 0.0873 -0.3547 +48560TIP3 H257288 3.232 10.659 21.159 -0.6440 0.2476 0.4088 +48561TIP3 OH257289 4.406 6.630 2.379 -0.3451 0.9007 -0.0217 +48561TIP3 H157290 4.415 6.554 2.322 1.0986 1.3186 -0.3921 +48561TIP3 H257291 4.482 6.627 2.437 -1.4472 0.8473 1.4936 +48562TIP3 OH257292 7.888 7.200 2.077 0.1017 0.0772 -0.2228 +48562TIP3 H157293 7.925 7.112 2.074 -1.9400 -0.8387 -0.0148 +48562TIP3 H257294 7.934 7.243 2.150 -0.7759 -1.7685 1.5190 +48563TIP3 OH257295 2.337 1.435 3.955 0.3560 0.4007 0.4249 +48563TIP3 H157296 2.372 1.462 3.870 -2.0853 0.6813 -0.5700 +48563TIP3 H257297 2.315 1.343 3.945 1.1942 0.0896 1.2081 +48564TIP3 OH257298 6.503 10.814 22.523 -0.0502 0.2727 -0.0005 +48564TIP3 H157299 6.466 10.902 22.529 -1.0360 -0.1703 0.6409 +48564TIP3 H257300 6.598 10.828 22.524 -0.1788 1.3773 -0.7830 +48565TIP3 OH257301 1.534 10.802 22.540 0.8288 -0.0901 -0.1426 +48565TIP3 H157302 1.439 10.793 22.551 0.4822 2.8226 -0.1019 +48565TIP3 H257303 1.550 10.775 22.449 0.0622 -0.9541 -0.0436 +48566TIP3 OH257304 10.906 10.921 2.966 0.5791 0.7162 -0.5356 +48566TIP3 H157305 10.962 10.991 3.000 -0.0367 1.8690 -1.7601 +48566TIP3 H257306 10.964 10.845 2.958 1.8743 1.7394 -1.3397 +48567TIP3 OH257307 6.199 2.279 0.255 -0.6216 0.0687 -0.3743 +48567TIP3 H157308 6.278 2.299 0.306 -0.1045 -1.0500 -0.7150 +48567TIP3 H257309 6.148 2.360 0.259 0.3861 0.7079 0.1292 +48568TIP3 OH257310 10.594 7.128 20.382 0.2140 -0.8958 -0.0973 +48568TIP3 H157311 10.649 7.149 20.457 0.6163 -1.7623 -0.1410 +48568TIP3 H257312 10.653 7.134 20.307 0.5274 -2.7637 -0.0500 +48569TIP3 OH257313 0.288 7.077 20.484 -0.1243 0.2480 -0.0668 +48569TIP3 H157314 0.224 7.009 20.464 -1.7151 1.8673 -0.7529 +48569TIP3 H257315 0.355 7.032 20.536 -0.8167 -1.9362 -0.9391 +48570TIP3 OH257316 0.806 9.757 0.683 0.0463 0.0374 0.5587 +48570TIP3 H157317 0.718 9.776 0.648 -1.0578 0.2483 3.2233 +48570TIP3 H257318 0.865 9.781 0.611 -2.0556 -0.7219 -1.5798 +48571TIP3 OH257319 6.434 6.166 3.066 -0.5069 0.0874 0.4513 +48571TIP3 H157320 6.486 6.238 3.102 1.1363 -0.2303 -1.1497 +48571TIP3 H257321 6.361 6.210 3.021 1.4204 0.9770 -2.0279 +48572TIP3 OH257322 5.384 1.325 21.516 -0.5198 0.4656 0.4025 +48572TIP3 H157323 5.340 1.407 21.539 1.3105 1.0324 2.1748 +48572TIP3 H257324 5.361 1.266 21.587 0.1631 0.2347 0.4369 +48573TIP3 OH257325 11.658 7.422 23.250 0.3463 0.2312 -0.4863 +48573TIP3 H157326 11.650 7.418 23.345 -2.3612 1.0956 -0.6021 +48573TIP3 H257327 11.707 7.502 23.233 3.3142 -1.3185 0.1687 +48574TIP3 OH257328 4.516 4.346 22.255 -0.0556 0.0044 -0.3027 +48574TIP3 H157329 4.435 4.331 22.303 -0.0243 0.3455 -0.1331 +48574TIP3 H257330 4.585 4.332 22.320 0.0127 -0.1298 -0.4046 +48575TIP3 OH257331 8.254 2.087 3.903 0.1105 0.5079 -0.5052 +48575TIP3 H157332 8.285 2.133 3.981 -0.6949 0.2737 -0.0326 +48575TIP3 H257333 8.251 1.995 3.930 -2.0449 0.6428 -0.1537 +48576TIP3 OH257334 1.922 5.910 3.966 0.8316 0.2943 -0.2175 +48576TIP3 H157335 1.885 5.901 4.054 1.8939 -0.2551 0.1902 +48576TIP3 H257336 1.876 5.844 3.914 0.3114 0.5096 -0.0411 +48577TIP3 OH257337 0.671 7.160 20.634 0.3157 0.1230 -0.1696 +48577TIP3 H157338 0.762 7.187 20.620 0.1967 -0.1260 -1.5804 +48577TIP3 H257339 0.674 7.065 20.634 0.2589 0.0916 1.4255 +48578TIP3 OH257340 0.907 10.545 21.482 0.4476 0.0498 0.1089 +48578TIP3 H157341 0.970 10.474 21.468 1.4712 1.1882 -1.3804 +48578TIP3 H257342 0.856 10.517 21.558 1.9984 -1.4348 0.6660 +48579TIP3 OH257343 2.483 8.043 0.149 0.0165 0.4582 0.1370 +48579TIP3 H157344 2.569 8.077 0.122 0.8652 -0.7041 1.2975 +48579TIP3 H257345 2.483 8.049 0.244 -1.1421 0.2992 0.1645 +48580TIP3 OH257346 7.786 3.475 0.527 0.4298 -0.4736 0.0277 +48580TIP3 H157347 7.837 3.531 0.585 0.6721 -1.7821 1.1273 +48580TIP3 H257348 7.708 3.451 0.578 0.6755 -1.6940 -0.1394 +48581TIP3 OH257349 2.097 7.573 2.221 -0.6087 -0.0449 -0.1451 +48581TIP3 H157350 2.174 7.616 2.185 0.8178 -0.9279 1.6734 +48581TIP3 H257351 2.023 7.619 2.182 0.8083 0.6948 -2.1287 +48582TIP3 OH257352 6.919 7.354 3.425 -0.2796 -0.6824 0.3371 +48582TIP3 H157353 6.894 7.263 3.407 -0.5225 -0.3487 -1.1530 +48582TIP3 H257354 7.010 7.348 3.455 0.3205 -1.3194 -1.4280 +48583TIP3 OH257355 9.388 1.895 0.934 0.3089 0.6322 -0.2754 +48583TIP3 H157356 9.368 1.983 0.966 -0.4495 0.0537 0.9307 +48583TIP3 H257357 9.305 1.863 0.899 0.3614 0.0951 0.0734 +48584TIP3 OH257358 11.053 0.760 0.962 0.1349 0.2307 -0.5557 +48584TIP3 H157359 10.999 0.814 1.020 -0.3630 0.4693 -1.2239 +48584TIP3 H257360 11.143 0.784 0.983 -0.0801 1.2850 -0.7893 +48585TIP3 OH257361 8.489 8.950 22.456 -0.1697 0.9456 0.0570 +48585TIP3 H157362 8.517 9.017 22.394 -0.8586 0.6411 -0.6091 +48585TIP3 H257363 8.545 8.875 22.437 -1.1969 0.4269 -1.0916 +48586TIP3 OH257364 0.047 2.782 3.783 0.1575 -0.1916 -0.0071 +48586TIP3 H157365 0.084 2.696 3.802 2.7459 0.2395 -2.4607 +48586TIP3 H257366 -0.032 2.763 3.732 -0.0761 -1.1016 0.6613 +48587TIP3 OH257367 0.809 5.900 1.611 0.5000 0.1538 -0.8174 +48587TIP3 H157368 0.797 5.807 1.593 0.5049 0.0082 -0.0789 +48587TIP3 H257369 0.742 5.943 1.557 -0.2916 -0.3529 -0.2576 +48588TIP3 OH257370 0.623 8.474 1.335 0.4645 0.0057 -0.1791 +48588TIP3 H157371 0.605 8.417 1.410 -0.2061 -1.6561 -1.5466 +48588TIP3 H257372 0.561 8.547 1.344 1.4846 0.7171 1.7098 +48589TIP3 OH257373 5.425 0.693 4.138 0.0929 -0.0362 -0.9896 +48589TIP3 H157374 5.482 0.658 4.070 0.8275 -1.1362 0.1410 +48589TIP3 H257375 5.446 0.641 4.216 0.1360 1.9573 0.3954 +48590TIP3 OH257376 1.881 11.320 2.461 -0.0870 0.2033 0.2178 +48590TIP3 H157377 1.830 11.369 2.526 1.9039 1.3901 0.9978 +48590TIP3 H257378 1.838 11.338 2.378 -1.5402 0.2637 0.9485 +48591TIP3 OH257379 7.820 9.535 3.691 -0.1880 -0.3568 0.2536 +48591TIP3 H157380 7.887 9.590 3.649 0.3651 1.1043 2.7790 +48591TIP3 H257381 7.866 9.454 3.713 -0.3069 -0.8644 -1.2440 +48592TIP3 OH257382 11.365 6.604 22.270 0.2426 -0.5117 0.5374 +48592TIP3 H157383 11.342 6.597 22.177 0.7373 1.0079 0.2742 +48592TIP3 H257384 11.346 6.517 22.306 -2.0835 -0.4988 -0.4882 +48593TIP3 OH257385 2.596 7.137 4.299 0.3009 -0.1626 -0.2463 +48593TIP3 H157386 2.563 7.052 4.328 0.9579 -0.5652 -0.6738 +48593TIP3 H257387 2.524 7.198 4.319 -0.4909 -0.9354 -0.6780 +48594TIP3 OH257388 3.332 7.694 3.104 0.4986 -0.0616 -0.1123 +48594TIP3 H157389 3.271 7.636 3.150 -2.2205 1.2667 -1.7957 +48594TIP3 H257390 3.357 7.645 3.025 -0.3436 0.2962 -0.6162 +48595TIP3 OH257391 7.926 10.005 20.608 0.0093 0.0995 0.4863 +48595TIP3 H157392 7.888 10.033 20.525 1.0583 -1.5105 -0.5997 +48595TIP3 H257393 7.990 10.072 20.629 1.1256 -0.4439 -1.0526 +48596TIP3 OH257394 3.835 5.838 2.668 -0.0710 0.0552 -0.2408 +48596TIP3 H157395 3.904 5.905 2.665 -1.0596 1.0758 -1.0454 +48596TIP3 H257396 3.753 5.888 2.668 -0.8552 -1.1257 -1.9892 +48597TIP3 OH257397 10.028 3.170 23.509 -0.4834 0.0257 0.0342 +48597TIP3 H157398 10.009 3.242 23.570 0.1131 0.7344 -0.5939 +48597TIP3 H257399 9.950 3.115 23.511 -1.0625 0.8417 0.3178 +48598TIP3 OH257400 7.570 7.044 2.763 0.4328 -0.0758 -0.3910 +48598TIP3 H157401 7.610 6.989 2.696 0.1341 -0.3508 -0.3444 +48598TIP3 H257402 7.643 7.071 2.819 0.4539 -1.2245 0.1682 +48599TIP3 OH257403 3.221 1.044 22.250 0.2478 0.4546 0.5505 +48599TIP3 H157404 3.267 0.961 22.239 0.1014 0.2756 1.1880 +48599TIP3 H257405 3.219 1.057 22.345 0.0385 1.0549 0.4658 +48600TIP3 OH257406 7.549 1.842 21.211 0.1916 -0.3226 -0.0919 +48600TIP3 H157407 7.547 1.747 21.199 0.0593 -0.3342 0.0273 +48600TIP3 H257408 7.467 1.863 21.255 -0.1491 -0.0485 -0.8495 +48601TIP3 OH257409 3.756 3.720 21.727 -0.2601 0.0770 0.3565 +48601TIP3 H157410 3.693 3.750 21.793 0.7353 -0.3492 1.5222 +48601TIP3 H257411 3.742 3.779 21.653 -0.3722 1.5280 1.4901 +48602TIP3 OH257412 5.130 3.679 1.090 0.7521 -0.1326 0.0479 +48602TIP3 H157413 5.190 3.751 1.108 1.9989 -0.4649 -2.3499 +48602TIP3 H257414 5.188 3.604 1.072 -0.4396 -0.9860 -0.3524 +48603TIP3 OH257415 2.681 5.978 20.920 0.3137 -0.1030 -0.1432 +48603TIP3 H157416 2.676 5.908 20.855 0.9030 -0.3959 0.1279 +48603TIP3 H257417 2.626 5.948 20.992 1.0521 -0.5692 0.2339 +48604TIP3 OH257418 9.526 10.880 1.994 0.0184 0.3557 0.2034 +48604TIP3 H157419 9.538 10.855 1.902 -1.1905 1.2971 -0.2446 +48604TIP3 H257420 9.602 10.843 2.039 2.0038 2.0365 -1.5614 +48605TIP3 OH257421 0.821 4.014 1.394 -0.8575 0.2147 -0.5391 +48605TIP3 H157422 0.779 3.946 1.340 -2.2579 -0.4615 1.2922 +48605TIP3 H257423 0.749 4.058 1.437 0.1163 2.1650 -0.8010 +48606TIP3 OH257424 7.879 3.714 2.468 -0.0253 -0.1709 0.0763 +48606TIP3 H157425 7.795 3.737 2.508 0.8149 2.6163 0.5002 +48606TIP3 H257426 7.944 3.732 2.536 0.9929 -1.6905 -0.4382 +48607TIP3 OH257427 10.639 2.385 0.556 0.2261 -0.7646 -0.9815 +48607TIP3 H157428 10.570 2.449 0.571 1.0488 -0.1830 0.4735 +48607TIP3 H257429 10.623 2.317 0.621 0.5210 -1.0734 -1.2258 +48608TIP3 OH257430 6.434 1.903 21.716 -0.5308 0.4489 -0.0667 +48608TIP3 H157431 6.404 1.925 21.628 -1.9750 0.7761 0.4864 +48608TIP3 H257432 6.450 1.987 21.759 3.4887 0.3533 -1.0162 +48609TIP3 OH257433 7.107 9.644 2.901 -0.0949 -0.2725 -0.5824 +48609TIP3 H157434 7.018 9.623 2.930 0.6708 -1.2302 1.2171 +48609TIP3 H257435 7.123 9.731 2.938 -0.0080 -0.4465 -0.2030 +48610TIP3 OH257436 5.046 3.934 20.438 0.1075 0.5196 0.3142 +48610TIP3 H157437 4.980 3.929 20.507 -0.3662 1.4802 -0.0435 +48610TIP3 H257438 5.050 3.846 20.402 0.9399 -0.1985 2.0725 +48611TIP3 OH257439 0.855 2.068 20.194 0.5926 -0.7719 -0.1438 +48611TIP3 H157440 0.813 1.994 20.151 0.2160 0.0074 -1.1597 +48611TIP3 H257441 0.946 2.064 20.165 0.1396 0.3167 -1.8996 +48612TIP3 OH257442 4.759 4.750 20.189 0.1632 -0.1822 -0.0891 +48612TIP3 H157443 4.768 4.726 20.097 -1.1460 -0.5724 -0.1349 +48612TIP3 H257444 4.812 4.686 20.236 0.0943 -0.5521 -0.5107 +48613TIP3 OH257445 4.242 11.161 21.359 0.0217 0.1358 0.0219 +48613TIP3 H157446 4.172 11.103 21.388 -0.6270 0.2808 -1.1804 +48613TIP3 H257447 4.200 11.221 21.298 0.7412 1.7226 1.0277 +48614TIP3 OH257448 2.476 10.615 21.026 -0.2180 0.5956 -0.5230 +48614TIP3 H157449 2.510 10.526 21.035 -1.2744 0.1010 -1.2427 +48614TIP3 H257450 2.553 10.668 21.004 1.0947 0.5145 3.0507 +48615TIP3 OH257451 0.276 8.356 19.910 0.0738 -0.0014 0.0135 +48615TIP3 H157452 0.333 8.283 19.934 -0.6790 -0.5612 0.1271 +48615TIP3 H257453 0.241 8.331 19.824 -0.5876 -0.0143 0.2853 +48616TIP3 OH257454 6.335 2.112 2.963 0.2098 -0.2285 -0.7081 +48616TIP3 H157455 6.329 2.193 2.911 -2.0368 -1.2473 -2.1953 +48616TIP3 H257456 6.320 2.140 3.053 0.6702 1.1376 -1.0200 +48617TIP3 OH257457 4.548 9.556 3.767 -0.4035 0.2210 -0.2190 +48617TIP3 H157458 4.543 9.468 3.729 2.4149 -0.3937 0.5985 +48617TIP3 H257459 4.581 9.611 3.696 1.8378 -0.2974 0.3384 +48618TIP3 OH257460 4.002 4.695 2.581 0.9253 -0.2577 0.1459 +48618TIP3 H157461 4.013 4.782 2.545 1.6908 -0.0306 0.8970 +48618TIP3 H257462 3.934 4.654 2.526 0.5521 0.7994 -0.1947 +48619TIP3 OH257463 1.757 7.099 0.485 0.6235 -0.4731 -0.1229 +48619TIP3 H157464 1.726 7.176 0.438 -0.6415 0.7043 2.4176 +48619TIP3 H257465 1.691 7.032 0.466 0.9900 -0.5316 -1.2470 +48620TIP3 OH257466 6.439 0.157 1.010 -0.0456 -0.7807 -0.1969 +48620TIP3 H157467 6.354 0.115 0.999 -1.4910 2.0336 -0.7588 +48620TIP3 H257468 6.468 0.175 0.920 0.4469 -0.4413 0.0262 +48621TIP3 OH257469 6.217 8.594 2.756 -0.0690 -0.6398 0.1183 +48621TIP3 H157470 6.210 8.498 2.755 2.0016 -0.8361 0.0879 +48621TIP3 H257471 6.304 8.611 2.793 -0.1275 1.2060 -0.5127 +48622TIP3 OH257472 1.978 4.715 0.561 0.1423 -0.1725 -0.2183 +48622TIP3 H157473 1.960 4.630 0.521 0.2911 0.3704 -1.4950 +48622TIP3 H257474 2.070 4.710 0.587 0.9710 0.4744 -2.7289 +48623TIP3 OH257475 1.233 1.281 4.339 -0.5711 0.0386 0.6466 +48623TIP3 H157476 1.290 1.244 4.273 0.0675 -1.0671 1.7825 +48623TIP3 H257477 1.153 1.228 4.336 0.3418 -1.5354 2.2708 +48624TIP3 OH257478 10.015 6.788 2.621 0.4785 -0.2555 0.2292 +48624TIP3 H157479 9.947 6.746 2.674 0.2123 0.8873 0.8102 +48624TIP3 H257480 10.092 6.788 2.677 1.1231 -1.9255 -0.5777 +48625TIP3 OH257481 9.394 5.907 3.110 -0.3609 0.7806 0.3747 +48625TIP3 H157482 9.374 5.839 3.046 0.4016 1.5855 -0.7541 +48625TIP3 H257483 9.460 5.867 3.168 -0.5766 0.2686 0.2662 +48626TIP3 OH257484 3.370 6.899 1.103 -0.7358 -0.1243 0.0596 +48626TIP3 H157485 3.418 6.969 1.148 1.0096 -2.4933 2.1973 +48626TIP3 H257486 3.380 6.919 1.010 2.6419 0.7140 0.4601 +48627TIP3 OH257487 10.056 6.150 0.073 0.3559 0.0318 0.0991 +48627TIP3 H157488 10.136 6.149 0.124 0.4370 -0.1894 -0.0302 +48627TIP3 H257489 9.986 6.165 0.137 0.4639 -0.1705 0.2632 +48628TIP3 OH257490 3.802 4.232 0.411 0.4232 0.5992 0.3049 +48628TIP3 H157491 3.803 4.149 0.459 -1.8006 1.1285 1.3906 +48628TIP3 H257492 3.823 4.207 0.321 -0.4956 -1.2140 0.5404 +48629TIP3 OH257493 7.931 6.728 2.697 0.2941 -0.1551 -0.4003 +48629TIP3 H157494 8.011 6.730 2.644 0.1837 0.3285 -0.5587 +48629TIP3 H257495 7.924 6.638 2.727 2.2131 0.2779 1.6171 +48630TIP3 OH257496 0.381 1.036 0.807 0.1621 0.1354 0.3930 +48630TIP3 H157497 0.424 0.970 0.861 0.2108 1.1653 1.6488 +48630TIP3 H257498 0.437 1.113 0.812 0.8724 -0.1128 -2.2324 +48631TIP3 OH257499 4.768 10.690 0.774 0.1711 -0.5741 -0.6536 +48631TIP3 H157500 4.689 10.743 0.764 0.5337 -0.1462 -1.3230 +48631TIP3 H257501 4.817 10.733 0.844 0.6106 0.1797 -1.4057 +48632TIP3 OH257502 0.915 7.688 2.539 0.0901 0.4236 -0.1505 +48632TIP3 H157503 0.984 7.644 2.588 0.4680 0.3661 -0.7180 +48632TIP3 H257504 0.872 7.617 2.491 0.7340 0.6551 -1.1073 +48633TIP3 OH257505 10.192 8.219 21.041 -0.2696 0.3477 0.7050 +48633TIP3 H157506 10.101 8.191 21.036 -0.3059 0.3639 1.2028 +48633TIP3 H257507 10.243 8.142 21.016 -0.4643 1.0825 -2.2791 +48634TIP3 OH257508 0.887 5.747 23.378 0.1217 0.1616 -0.2880 +48634TIP3 H157509 0.878 5.842 23.371 -0.7948 0.2065 1.1999 +48634TIP3 H257510 0.902 5.731 23.471 0.1337 -1.1674 -0.4965 +48635TIP3 OH257511 6.662 6.393 22.123 0.2202 -0.2019 0.9373 +48635TIP3 H157512 6.600 6.460 22.152 -0.2564 0.2890 -1.0657 +48635TIP3 H257513 6.685 6.346 22.203 0.2546 2.0542 2.3598 +48636TIP3 OH257514 1.449 7.187 22.399 0.3127 0.4314 0.1548 +48636TIP3 H157515 1.481 7.136 22.324 -0.1934 0.1726 0.1056 +48636TIP3 H257516 1.461 7.278 22.374 0.3748 0.3421 -0.1398 +48637TIP3 OH257517 6.548 4.585 0.211 -0.0222 0.3326 0.3032 +48637TIP3 H157518 6.592 4.651 0.157 0.2866 0.6426 0.9229 +48637TIP3 H257519 6.481 4.549 0.154 0.1428 0.8195 -0.2151 +48638TIP3 OH257520 2.343 10.842 21.938 0.1141 0.4384 -0.4530 +48638TIP3 H157521 2.422 10.892 21.955 0.4656 -0.4384 0.7039 +48638TIP3 H257522 2.342 10.828 21.844 0.9005 1.1640 -0.5768 +48639TIP3 OH257523 11.163 6.366 19.910 0.8711 -0.1348 -0.6716 +48639TIP3 H157524 11.239 6.376 19.852 0.9186 1.5422 -0.3694 +48639TIP3 H257525 11.140 6.455 19.934 -1.3679 -0.5972 -0.9302 +48640TIP3 OH257526 3.043 3.612 19.963 0.5361 -0.3225 -0.2930 +48640TIP3 H157527 2.986 3.583 20.034 1.5525 -0.0737 0.6623 +48640TIP3 H257528 3.067 3.532 19.917 0.0117 -0.5074 -0.2486 +48641TIP3 OH257529 11.264 2.670 0.635 -0.4427 -0.0548 0.3447 +48641TIP3 H157530 11.293 2.751 0.593 0.6592 0.0928 1.3257 +48641TIP3 H257531 11.170 2.681 0.647 -0.2040 1.4265 1.1345 +48642TIP3 OH257532 8.943 0.893 0.025 -0.2638 -0.0484 -0.5079 +48642TIP3 H157533 8.933 0.905 -0.069 -0.4815 0.6278 -0.4019 +48642TIP3 H257534 8.866 0.935 0.063 -0.7008 -1.2074 -0.0753 +48643TIP3 OH257535 3.757 9.833 3.130 0.2797 -0.1450 -0.0814 +48643TIP3 H157536 3.697 9.902 3.102 -0.3231 -0.8290 -0.4945 +48643TIP3 H257537 3.735 9.818 3.222 0.9846 0.7832 0.2604 +48644TIP3 OH257538 3.218 4.117 1.617 0.8569 0.1676 0.4070 +48644TIP3 H157539 3.305 4.155 1.627 1.0704 -0.3207 0.4627 +48644TIP3 H257540 3.187 4.147 1.532 0.1265 2.2080 1.3222 +48645TIP3 OH257541 4.215 1.241 0.642 -0.3791 0.9837 -0.5887 +48645TIP3 H157542 4.263 1.270 0.719 -0.0941 -0.9061 -0.0018 +48645TIP3 H257543 4.283 1.215 0.580 -0.5556 -1.3615 0.1117 +48646TIP3 OH257544 8.119 1.498 1.309 0.5345 -0.5985 0.1598 +48646TIP3 H157545 8.153 1.415 1.343 2.1539 -0.3245 -0.6550 +48646TIP3 H257546 8.029 1.503 1.341 0.1749 -2.9787 -0.3159 +48647TIP3 OH257547 6.090 1.933 0.535 0.5851 0.3494 -0.1391 +48647TIP3 H157548 6.183 1.927 0.555 0.7544 -1.2811 -1.3191 +48647TIP3 H257549 6.048 1.942 0.621 1.8132 1.2506 0.3946 +48648TIP3 OH257550 4.938 10.482 3.202 -0.0830 -0.0871 0.1001 +48648TIP3 H157551 4.883 10.514 3.130 1.7006 0.9754 -0.8943 +48648TIP3 H257552 4.995 10.417 3.161 0.0765 -0.4376 0.8690 +48649TIP3 OH257553 1.265 10.039 21.912 0.5291 -0.7002 0.0574 +48649TIP3 H157554 1.203 10.027 21.983 0.7583 -2.3606 0.0308 +48649TIP3 H257555 1.244 10.125 21.875 -0.2083 -0.2276 1.5078 +48650TIP3 OH257556 8.281 4.638 0.040 0.2838 -0.0301 -0.5036 +48650TIP3 H157557 8.196 4.628 0.083 -0.2596 -1.4654 -1.8037 +48650TIP3 H257558 8.259 4.647 -0.053 1.5192 0.5757 -0.7542 +48651TIP3 OH257559 9.951 6.589 0.832 0.4523 -0.5585 0.0579 +48651TIP3 H157560 9.930 6.643 0.908 0.3612 -0.9063 0.2845 +48651TIP3 H257561 9.872 6.537 0.817 -0.0001 0.4074 -1.0695 +48652TIP3 OH257562 0.176 3.799 3.816 -0.1007 0.0609 0.9152 +48652TIP3 H157563 0.084 3.771 3.809 0.0037 -0.0562 -0.2176 +48652TIP3 H257564 0.219 3.755 3.742 0.6484 0.9501 0.8165 +48653TIP3 OH257565 9.059 10.504 22.696 0.3222 -0.4830 0.6064 +48653TIP3 H157566 9.089 10.415 22.714 0.1935 -0.7894 -0.5963 +48653TIP3 H257567 8.981 10.514 22.751 -1.1115 -2.0318 -1.0272 +48654TIP3 OH257568 8.643 4.236 3.656 0.1688 0.1297 0.4752 +48654TIP3 H157569 8.626 4.205 3.745 0.5466 -1.1276 0.1272 +48654TIP3 H257570 8.561 4.278 3.629 -0.6246 -1.2236 0.7123 +48655TIP3 OH257571 9.708 10.172 20.323 0.9083 0.0541 0.3343 +48655TIP3 H157572 9.623 10.134 20.348 0.0966 2.2889 1.2466 +48655TIP3 H257573 9.730 10.129 20.241 -3.3848 2.4391 -2.4520 +48656TIP3 OH257574 10.198 8.276 0.093 -0.5398 -0.0830 -0.0421 +48656TIP3 H157575 10.252 8.245 0.021 0.9356 -0.1209 1.0276 +48656TIP3 H257576 10.240 8.239 0.171 -2.0742 -0.0235 0.8381 +48657TIP3 OH257577 6.347 1.188 20.881 0.5812 0.2813 0.4199 +48657TIP3 H157578 6.415 1.252 20.901 -0.8262 1.3978 1.9092 +48657TIP3 H257579 6.285 1.196 20.953 -1.3803 -0.3682 -1.1118 +48658TIP3 OH257580 5.044 8.815 0.543 -0.1509 -0.1414 0.2712 +48658TIP3 H157581 4.962 8.766 0.535 -1.6522 2.3857 -1.0256 +48658TIP3 H257582 5.091 8.794 0.462 0.6604 -1.7554 1.1075 +48659TIP3 OH257583 1.764 2.625 22.198 0.5211 -0.5015 0.4662 +48659TIP3 H157584 1.833 2.655 22.138 0.3924 -0.4097 0.3631 +48659TIP3 H257585 1.689 2.679 22.176 0.2648 -0.9487 0.2346 +48660TIP3 OH257586 2.636 9.602 2.912 -0.2078 0.3075 0.2995 +48660TIP3 H157587 2.649 9.541 2.984 0.0630 0.3151 0.2593 +48660TIP3 H257588 2.598 9.680 2.952 -0.9702 -0.0553 0.2821 +48661TIP3 OH257589 7.542 8.651 0.037 -0.0890 -0.3532 -0.5256 +48661TIP3 H157590 7.547 8.684 -0.052 -0.7217 -0.2521 -0.5303 +48661TIP3 H257591 7.631 8.660 0.072 -0.0046 0.2749 -0.9017 +48662TIP3 OH257592 11.542 6.837 1.738 0.0895 -0.5162 -0.0904 +48662TIP3 H157593 11.617 6.782 1.756 -0.6914 -2.0290 -1.2276 +48662TIP3 H257594 11.476 6.777 1.703 -0.8072 1.1130 -1.3480 +48663TIP3 OH257595 3.940 5.737 0.394 -1.2323 0.2808 -0.1774 +48663TIP3 H157596 3.913 5.770 0.480 -1.0647 -0.4496 0.1626 +48663TIP3 H257597 3.881 5.663 0.377 0.5334 -1.4090 0.6249 +48664TIP3 OH257598 3.320 0.530 2.855 0.0358 -0.3874 0.7173 +48664TIP3 H157599 3.244 0.500 2.906 0.7814 -1.4924 1.2214 +48664TIP3 H257600 3.391 0.473 2.883 1.1990 0.9656 0.6462 +48665TIP3 OH257601 0.934 2.337 1.006 -0.1056 0.5557 -0.2182 +48665TIP3 H157602 0.909 2.245 0.999 0.7714 0.2181 0.8890 +48665TIP3 H257603 0.866 2.376 1.060 0.7462 0.0324 1.2767 +48666TIP3 OH257604 5.695 8.716 0.118 -0.4006 0.2915 -0.2337 +48666TIP3 H157605 5.652 8.643 0.162 -0.8596 0.0049 -1.1312 +48666TIP3 H257606 5.730 8.679 0.037 1.4950 0.5390 0.4249 +48667TIP3 OH257607 9.720 9.918 3.332 0.6527 -0.0704 0.4436 +48667TIP3 H157608 9.662 9.909 3.407 1.3941 -1.2598 0.8979 +48667TIP3 H257609 9.694 9.849 3.271 1.5664 -0.6186 0.6523 +48668TIP3 OH257610 4.204 5.259 2.994 0.0664 -0.6948 -0.5832 +48668TIP3 H157611 4.172 5.263 2.903 -0.0241 2.3851 -0.5278 +48668TIP3 H257612 4.175 5.341 3.032 3.4661 -0.1292 1.0959 +48669TIP3 OH257613 0.090 0.385 22.317 0.1969 -0.2306 -0.2548 +48669TIP3 H157614 0.015 0.365 22.373 -0.5028 1.0132 -0.6837 +48669TIP3 H257615 0.163 0.337 22.355 0.0830 1.5689 2.5544 +48670TIP3 OH257616 2.290 2.302 0.231 -0.3789 0.1513 -0.0477 +48670TIP3 H157617 2.319 2.220 0.272 -0.5937 -0.5819 -1.2874 +48670TIP3 H257618 2.320 2.295 0.140 -0.4023 1.4622 -0.1749 +48671TIP3 OH257619 3.401 11.235 3.597 -0.0291 -0.1797 0.4134 +48671TIP3 H157620 3.312 11.266 3.614 0.3985 0.0109 2.6194 +48671TIP3 H257621 3.390 11.144 3.568 -1.0213 0.5137 -1.5951 +48672TIP3 OH257622 0.656 3.375 2.066 -0.2731 0.1373 0.6396 +48672TIP3 H157623 0.568 3.364 2.101 -0.3099 -1.9686 0.0221 +48672TIP3 H257624 0.666 3.470 2.054 -2.8248 0.3681 -0.1844 +48673TIP3 OH257625 8.291 3.366 19.983 -0.7029 -0.2668 0.1998 +48673TIP3 H157626 8.377 3.369 19.941 -0.3879 -1.7273 0.6825 +48673TIP3 H257627 8.247 3.291 19.943 -2.1911 1.0720 -0.8030 +48674TIP3 OH257628 3.045 0.627 21.032 0.0490 0.0139 0.2803 +48674TIP3 H157629 3.038 0.537 21.062 0.7929 0.1618 0.9283 +48674TIP3 H257630 2.991 0.677 21.094 -1.5798 -0.1337 -0.9362 +48675TIP3 OH257631 8.466 10.553 22.985 -0.0182 0.1089 0.0328 +48675TIP3 H157632 8.417 10.521 23.060 1.6510 -0.8154 0.7779 +48675TIP3 H257633 8.435 10.501 22.911 -0.0168 -0.6212 0.5381 +48676TIP3 OH257634 11.164 6.065 2.672 -0.3655 0.0780 0.0673 +48676TIP3 H157635 11.081 6.032 2.706 0.6126 -1.6491 0.8875 +48676TIP3 H257636 11.171 6.153 2.707 -1.3929 -0.1159 0.8131 +48677TIP3 OH257637 2.490 2.646 22.143 -0.8832 0.0124 0.1059 +48677TIP3 H157638 2.552 2.575 22.128 1.1074 1.5723 0.4138 +48677TIP3 H257639 2.469 2.641 22.236 0.6912 0.8447 0.5466 +48678TIP3 OH257640 3.900 4.966 21.147 0.4866 -0.5148 -0.4391 +48678TIP3 H157641 3.837 4.936 21.082 0.8795 2.6431 -2.5400 +48678TIP3 H257642 3.982 4.922 21.122 0.2759 -0.5540 -1.0915 +48679TIP3 OH257643 11.028 2.249 20.951 -0.0932 -0.2726 0.3094 +48679TIP3 H157644 11.112 2.280 20.985 -0.3757 -0.2870 1.0477 +48679TIP3 H257645 10.988 2.327 20.912 0.1365 -0.1948 0.2284 +48680TIP3 OH257646 10.346 8.729 0.940 0.5552 -0.1853 0.1182 +48680TIP3 H157647 10.368 8.640 0.970 1.2510 -0.3315 -0.7711 +48680TIP3 H257648 10.256 8.743 0.970 0.4914 -1.1322 0.4032 +48681TIP3 OH257649 3.019 6.061 2.441 -0.1642 0.1781 -0.3345 +48681TIP3 H157650 3.102 6.108 2.449 -0.9236 1.5412 -0.0724 +48681TIP3 H257651 3.010 6.045 2.347 0.3770 0.0367 -0.3652 +48682TIP3 OH257652 8.699 4.525 1.196 -0.4406 -0.0954 -0.2987 +48682TIP3 H157653 8.676 4.618 1.205 -0.9473 -0.3179 0.7519 +48682TIP3 H257654 8.724 4.498 1.284 -1.0322 -1.1583 -0.4502 +48683TIP3 OH257655 2.703 4.219 20.657 0.1235 0.5724 -0.0042 +48683TIP3 H157656 2.714 4.133 20.617 0.6048 0.5268 0.2174 +48683TIP3 H257657 2.649 4.203 20.734 -1.0546 0.7054 -0.7757 +48684TIP3 OH257658 6.609 8.226 3.736 -0.5208 -0.2644 0.3897 +48684TIP3 H157659 6.545 8.218 3.665 -0.8419 -0.7389 0.7286 +48684TIP3 H257660 6.628 8.136 3.762 1.8812 -0.2803 -1.0932 +48685TIP3 OH257661 7.083 9.126 3.446 -0.1028 0.0603 0.1642 +48685TIP3 H157662 7.094 9.106 3.539 0.1556 1.4184 0.4529 +48685TIP3 H257663 6.991 9.109 3.428 -0.3045 0.4043 0.8422 +48686TIP3 OH257664 8.791 4.266 2.569 -0.3797 -0.3632 0.0294 +48686TIP3 H157665 8.823 4.211 2.641 -0.3091 0.2023 0.4352 +48686TIP3 H257666 8.839 4.348 2.579 -0.9753 0.0123 -0.1742 +48687TIP3 OH257667 4.469 7.588 20.665 -0.0679 0.2977 0.2128 +48687TIP3 H157668 4.443 7.503 20.630 -0.8635 0.6075 0.0357 +48687TIP3 H257669 4.565 7.586 20.666 0.0377 0.4824 -2.5449 +48688TIP3 OH257670 11.598 8.035 1.124 -0.0707 0.4288 -0.4141 +48688TIP3 H157671 11.531 8.061 1.188 1.0603 0.1427 0.9084 +48688TIP3 H257672 11.582 8.094 1.049 0.7195 3.1798 1.4358 +48689TIP3 OH257673 6.998 3.683 0.032 0.4739 -0.8248 0.2849 +48689TIP3 H157674 6.927 3.639 -0.014 -1.0308 -0.5432 2.1898 +48689TIP3 H257675 6.974 3.776 0.028 1.7564 -0.5166 -0.6656 +48690TIP3 OH257676 11.404 8.895 0.386 0.4122 -0.7081 0.1268 +48690TIP3 H157677 11.377 8.898 0.478 3.6710 0.8276 1.1570 +48690TIP3 H257678 11.356 8.967 0.344 -0.6424 -1.0459 0.6966 +48691TIP3 OH257679 3.265 7.324 20.019 -0.0084 -0.3204 0.5342 +48691TIP3 H157680 3.330 7.318 19.950 2.3812 -0.7265 2.6642 +48691TIP3 H257681 3.266 7.416 20.045 0.7195 -0.5454 1.3902 +48692TIP3 OH257682 3.273 3.129 20.495 -0.2092 -0.3389 -0.2605 +48692TIP3 H157683 3.289 3.223 20.510 -1.7796 -0.0619 -0.1561 +48692TIP3 H257684 3.355 3.097 20.457 2.1603 0.0583 3.8523 +48693TIP3 OH257685 0.566 11.177 22.790 -0.7752 -0.4025 -0.8847 +48693TIP3 H157686 0.649 11.225 22.781 -0.0416 -0.4863 3.2842 +48693TIP3 H257687 0.592 11.086 22.801 -1.0589 -0.2097 2.4088 +48694TIP3 OH257688 9.767 2.860 2.259 0.1363 0.0201 0.3000 +48694TIP3 H157689 9.721 2.777 2.273 0.3131 -0.6328 -2.3951 +48694TIP3 H257690 9.717 2.924 2.310 -1.5118 -1.3290 0.4646 +48695TIP3 OH257691 8.159 3.409 2.892 -0.2972 0.4735 -0.3657 +48695TIP3 H157692 8.067 3.388 2.911 0.2678 -1.4642 0.5236 +48695TIP3 H257693 8.164 3.415 2.797 -1.9590 4.0436 -0.4039 +48696TIP3 OH257694 1.282 7.862 21.940 -0.0776 0.2463 -0.2100 +48696TIP3 H157695 1.257 7.770 21.927 -2.3271 0.5881 1.2482 +48696TIP3 H257696 1.333 7.861 22.021 -1.8549 0.5134 0.9438 +48697TIP3 OH257697 8.581 5.871 22.435 -0.3114 -0.1266 0.1626 +48697TIP3 H157698 8.520 5.943 22.422 1.5702 1.9257 1.9669 +48697TIP3 H257699 8.559 5.837 22.522 -0.5113 -1.0821 -0.2506 +48698TIP3 OH257700 1.511 5.610 0.771 -0.5173 -0.1994 0.0915 +48698TIP3 H157701 1.466 5.624 0.688 -1.2235 -0.0939 0.4855 +48698TIP3 H257702 1.472 5.674 0.831 1.5576 1.3088 -0.0502 +48699TIP3 OH257703 8.980 7.000 1.225 -0.0823 -0.0648 -0.1662 +48699TIP3 H157704 9.056 7.057 1.215 -0.3659 0.3943 0.2958 +48699TIP3 H257705 8.940 6.998 1.138 1.9973 -2.5523 -1.2278 +48700TIP3 OH257706 11.457 3.224 2.685 0.0585 0.3517 -0.1249 +48700TIP3 H157707 11.464 3.187 2.774 0.4229 1.4698 0.3264 +48700TIP3 H257708 11.374 3.190 2.652 -1.1212 1.5451 1.4414 +48701TIP3 OH257709 2.111 2.404 4.132 0.4597 0.4036 -0.2966 +48701TIP3 H157710 2.063 2.472 4.180 0.9899 1.6710 -1.5157 +48701TIP3 H257711 2.047 2.369 4.070 1.2275 2.7530 -2.5914 +48702TIP3 OH257712 10.314 2.397 1.613 -0.8144 0.1095 0.1737 +48702TIP3 H157713 10.238 2.438 1.571 -1.9716 -0.9082 1.1941 +48702TIP3 H257714 10.281 2.315 1.649 0.8069 -0.4177 0.5690 +48703TIP3 OH257715 1.450 9.304 0.159 0.0844 -0.3689 -0.2021 +48703TIP3 H157716 1.452 9.300 0.254 -0.7711 -0.4491 -0.1867 +48703TIP3 H257717 1.429 9.395 0.139 -2.2064 -0.8729 -0.2689 +48704TIP3 OH257718 3.839 2.724 21.762 -0.0655 -0.3341 -0.7745 +48704TIP3 H157719 3.810 2.791 21.825 0.2456 -1.0985 0.2064 +48704TIP3 H257720 3.780 2.650 21.778 0.0794 -0.5713 -1.3269 +48705TIP3 OH257721 1.670 1.043 1.515 -0.1546 -0.3473 0.0600 +48705TIP3 H157722 1.585 1.086 1.527 -0.0666 -0.1443 -0.0361 +48705TIP3 H257723 1.677 1.029 1.421 0.4897 0.8303 -0.0902 +48706TIP3 OH257724 1.833 2.595 23.263 0.2280 0.3713 -0.6468 +48706TIP3 H157725 1.797 2.546 23.189 -0.2278 0.8676 -0.7585 +48706TIP3 H257726 1.792 2.681 23.257 1.2087 0.8514 -0.6031 +48707TIP3 OH257727 0.585 1.181 22.613 0.2978 0.5346 -0.0905 +48707TIP3 H157728 0.659 1.241 22.629 -0.4744 1.1673 1.2665 +48707TIP3 H257729 0.615 1.097 22.646 0.3531 0.8327 0.6356 +48708TIP3 OH257730 4.113 5.984 2.911 0.3377 0.0578 0.1969 +48708TIP3 H157731 4.176 6.051 2.887 2.2761 -2.0072 -0.8504 +48708TIP3 H257732 4.140 5.955 2.999 0.0471 0.0475 0.2852 +48709TIP3 OH257733 2.169 3.927 19.607 -0.3431 -0.3759 0.3817 +48709TIP3 H157734 2.255 3.962 19.629 -0.7782 1.5821 -0.8048 +48709TIP3 H257735 2.178 3.893 19.518 -0.8946 0.3050 0.0528 +48710TIP3 OH257736 9.942 0.223 20.435 -0.6947 -0.8935 -0.0729 +48710TIP3 H157737 9.895 0.160 20.381 1.8727 -2.4702 -0.6664 +48710TIP3 H257738 9.883 0.241 20.509 -3.4487 -0.2682 -2.2557 +48711TIP3 OH257739 3.350 1.358 21.282 0.3545 -0.6679 -0.5994 +48711TIP3 H157740 3.409 1.289 21.311 2.1410 0.4255 -1.4764 +48711TIP3 H257741 3.387 1.438 21.318 0.1117 0.1935 -2.2005 +48712TIP3 OH257742 1.417 0.741 23.188 0.0345 -0.0968 -0.8490 +48712TIP3 H157743 1.447 0.651 23.201 1.6374 0.2347 -1.9791 +48712TIP3 H257744 1.457 0.790 23.260 -1.2043 -0.3249 0.0324 +48713TIP3 OH257745 9.973 10.417 20.813 0.3506 0.0791 -0.0863 +48713TIP3 H157746 9.922 10.369 20.748 0.2930 0.9902 -0.7302 +48713TIP3 H257747 10.063 10.385 20.801 -0.0652 -1.7596 1.2642 +48714TIP3 OH257748 11.322 0.348 23.307 -0.5200 -0.0788 0.0137 +48714TIP3 H157749 11.285 0.332 23.394 -1.8208 0.5970 -0.4026 +48714TIP3 H257750 11.414 0.323 23.316 -0.7338 -0.4386 1.4629 +48715TIP3 OH257751 2.683 4.016 2.537 0.0595 -0.3051 -0.2495 +48715TIP3 H157752 2.667 3.922 2.539 1.9255 -0.7671 3.8690 +48715TIP3 H257753 2.756 4.027 2.477 1.1220 -1.8652 0.6718 +48716TIP3 OH257754 10.750 5.757 23.030 0.2002 0.0678 -1.1075 +48716TIP3 H157755 10.827 5.711 22.997 0.5458 -0.1136 -0.0829 +48716TIP3 H257756 10.677 5.716 22.984 0.4216 -2.0884 0.3130 +48717TIP3 OH257757 9.036 8.130 1.174 -0.2979 -0.4955 -0.0913 +48717TIP3 H157758 9.109 8.111 1.115 -1.3675 -1.7786 -1.0632 +48717TIP3 H257759 8.958 8.104 1.125 -1.2490 -1.6360 1.9099 +48718TIP3 OH257760 0.112 0.383 0.944 0.0396 0.1559 0.2825 +48718TIP3 H157761 0.195 0.363 0.899 -0.0055 1.1578 -0.2628 +48718TIP3 H257762 0.116 0.331 1.025 0.8585 -0.3929 -0.0925 +48719TIP3 OH257763 3.521 2.936 2.212 -0.1199 -0.3730 0.0968 +48719TIP3 H157764 3.519 2.882 2.290 1.3310 -1.0078 -0.2715 +48719TIP3 H257765 3.551 3.022 2.242 -3.0665 0.5329 0.7961 +48720TIP3 OH257766 7.454 10.494 1.570 -0.5964 -0.9020 0.0472 +48720TIP3 H157767 7.361 10.487 1.590 -0.6377 -2.7791 -0.5613 +48720TIP3 H257768 7.477 10.408 1.535 1.1409 -0.1561 -0.7726 +48721TIP3 OH257769 5.782 3.473 23.386 -0.2455 -0.3974 -0.1765 +48721TIP3 H157770 5.762 3.433 23.301 -1.0548 -0.0445 -0.1663 +48721TIP3 H257771 5.826 3.404 23.436 -0.6266 -0.9178 -0.5480 +48722TIP3 OH257772 4.530 6.444 3.049 0.5559 -0.4070 0.1149 +48722TIP3 H157773 4.557 6.517 2.993 -2.0589 -0.7811 -1.7684 +48722TIP3 H257774 4.479 6.485 3.119 1.3421 -0.2223 0.5962 +48723TIP3 OH257775 0.239 2.247 1.925 0.0074 -0.0337 -0.7295 +48723TIP3 H157776 0.314 2.250 1.866 1.5638 2.6577 1.1656 +48723TIP3 H257777 0.190 2.327 1.905 -0.4304 -0.0168 0.3484 +48724TIP3 OH257778 10.255 6.528 1.659 0.1921 0.2386 0.0138 +48724TIP3 H157779 10.320 6.592 1.689 0.1245 0.2631 0.1064 +48724TIP3 H257780 10.235 6.475 1.736 -3.6223 3.2881 1.4502 +48725TIP3 OH257781 0.728 9.840 2.563 -0.5204 0.0425 -0.4335 +48725TIP3 H157782 0.685 9.798 2.489 -1.6490 2.7671 -1.4673 +48725TIP3 H257783 0.727 9.774 2.633 -1.3192 -1.8787 -2.1587 +48726TIP3 OH257784 8.833 3.189 2.613 0.7123 0.2928 0.1060 +48726TIP3 H157785 8.871 3.251 2.550 1.0698 1.0773 1.0639 +48726TIP3 H257786 8.790 3.245 2.678 0.4668 -0.4974 0.6383 +48727TIP3 OH257787 8.091 3.573 3.141 -0.1711 0.0150 0.6137 +48727TIP3 H157788 8.008 3.537 3.172 -0.2440 1.1819 1.8880 +48727TIP3 H257789 8.158 3.519 3.182 -0.2555 -1.2505 -0.8164 +48728TIP3 OH257790 1.427 9.141 19.658 -0.0826 0.5303 0.2947 +48728TIP3 H157791 1.491 9.150 19.728 1.0361 2.1361 -0.8588 +48728TIP3 H257792 1.430 9.048 19.634 1.6971 0.5273 0.4092 +48729TIP3 OH257793 6.003 5.237 22.159 -0.2170 0.4586 -0.0559 +48729TIP3 H157794 5.987 5.144 22.175 1.4752 0.3194 1.1640 +48729TIP3 H257795 6.045 5.268 22.239 -0.9811 2.3620 -0.3357 +48730TIP3 OH257796 9.618 6.849 22.362 0.3864 0.6775 0.7436 +48730TIP3 H157797 9.599 6.938 22.390 3.6163 0.8812 2.8952 +48730TIP3 H257798 9.698 6.856 22.310 0.9023 -0.9592 1.2494 +48731TIP3 OH257799 11.282 7.017 2.403 -0.7591 0.5894 -0.1008 +48731TIP3 H157800 11.276 7.010 2.307 -2.2047 -0.3420 0.0294 +48731TIP3 H257801 11.330 7.098 2.418 0.1869 0.3539 -1.6211 +48732TIP3 OH257802 8.802 3.636 20.973 0.9001 0.5455 -0.4066 +48732TIP3 H157803 8.775 3.631 20.881 -0.4012 -0.2745 0.0053 +48732TIP3 H257804 8.790 3.729 20.995 0.2314 0.5559 -0.7771 +48733TIP3 OH257805 3.080 11.399 22.438 0.7885 -0.6512 -0.1835 +48733TIP3 H157806 3.079 11.323 22.380 0.1716 -2.1204 1.6383 +48733TIP3 H257807 3.087 11.361 22.526 2.1128 1.4802 0.7011 +48734TIP3 OH257808 6.545 7.881 2.798 -0.0041 0.2921 -0.4473 +48734TIP3 H157809 6.594 7.861 2.718 1.0559 0.3653 0.1619 +48734TIP3 H257810 6.539 7.798 2.845 -1.0298 0.1510 -0.8060 +48735TIP3 OH257811 11.262 4.443 2.081 0.4777 0.6694 -0.3744 +48735TIP3 H157812 11.213 4.479 2.156 1.3634 1.5303 -0.1857 +48735TIP3 H257813 11.313 4.372 2.118 -1.6610 -1.2269 -0.8409 +48736TIP3 OH257814 8.804 10.093 3.595 -0.7686 -0.0198 -0.6118 +48736TIP3 H157815 8.831 10.177 3.558 -1.7644 1.0750 1.0193 +48736TIP3 H257816 8.868 10.075 3.663 -1.3633 0.1770 0.0190 +48737TIP3 OH257817 1.420 2.876 22.628 -0.4491 0.2597 -0.0097 +48737TIP3 H157818 1.476 2.909 22.698 -0.4682 0.3400 -0.0318 +48737TIP3 H257819 1.457 2.914 22.548 0.3918 -0.9105 -0.1957 +48738TIP3 OH257820 8.178 9.806 2.580 0.1421 0.1146 0.6807 +48738TIP3 H157821 8.119 9.881 2.593 -1.2077 -1.1423 2.1889 +48738TIP3 H257822 8.222 9.795 2.664 2.4218 0.8274 -0.3215 +48739TIP3 OH257823 3.771 11.447 0.109 0.1348 0.7428 0.4165 +48739TIP3 H157824 3.865 11.441 0.093 0.3080 -2.2945 1.7946 +48739TIP3 H257825 3.731 11.401 0.035 -0.1643 0.8828 0.4884 +48740TIP3 OH257826 1.485 10.210 23.314 -0.4847 -0.6159 0.0390 +48740TIP3 H157827 1.581 10.201 23.313 -0.3345 0.6574 0.3545 +48740TIP3 H257828 1.462 10.238 23.226 -0.2189 1.6729 0.6151 +48741TIP3 OH257829 9.368 11.222 2.274 -0.3372 -0.2414 -0.7000 +48741TIP3 H157830 9.383 11.129 2.260 1.1204 0.0035 -0.8928 +48741TIP3 H257831 9.308 11.225 2.349 0.2309 -1.3230 -0.1722 +48742TIP3 OH257832 10.092 0.098 21.079 0.7064 0.0992 0.2359 +48742TIP3 H157833 10.136 0.167 21.128 1.1321 -0.0191 0.0252 +48742TIP3 H257834 10.022 0.068 21.137 -0.6411 1.9199 -0.3549 +48743TIP3 OH257835 3.499 4.002 3.491 -0.0254 0.1735 0.0194 +48743TIP3 H157836 3.450 4.011 3.572 0.5995 0.2857 0.3859 +48743TIP3 H257837 3.585 3.969 3.517 0.2517 0.4022 -0.5744 +48744TIP3 OH257838 0.234 7.905 21.721 0.1037 0.3908 0.4529 +48744TIP3 H157839 0.148 7.885 21.683 0.4880 0.1039 -0.2798 +48744TIP3 H257840 0.249 7.997 21.700 0.5101 0.1181 -0.5006 +48745TIP3 OH257841 4.834 8.168 3.212 -0.0228 -0.3367 -0.0720 +48745TIP3 H157842 4.743 8.165 3.185 -0.1450 1.9760 -0.0751 +48745TIP3 H257843 4.841 8.246 3.267 1.8132 -0.8233 0.4690 +48746TIP3 OH257844 3.767 11.686 0.249 0.6149 -0.2484 -0.1811 +48746TIP3 H157845 3.845 11.699 0.304 -0.5644 -0.3833 1.5995 +48746TIP3 H257846 3.786 11.607 0.199 1.3352 -0.6869 0.7558 +48747TIP3 OH257847 9.776 0.439 3.057 -0.1958 -0.3459 0.3075 +48747TIP3 H157848 9.770 0.522 3.104 0.9169 0.1426 -0.3692 +48747TIP3 H257849 9.822 0.380 3.117 -0.5468 -0.3379 0.5912 +48748TIP3 OH257850 8.185 2.146 22.915 0.0394 0.1597 -0.1296 +48748TIP3 H157851 8.149 2.111 22.996 1.7330 -0.6003 0.3387 +48748TIP3 H257852 8.228 2.071 22.874 0.3247 0.8276 -1.0916 +48749TIP3 OH257853 6.642 2.108 21.620 0.1477 0.1548 0.1157 +48749TIP3 H157854 6.655 2.168 21.693 -0.0871 0.6978 -0.2821 +48749TIP3 H257855 6.618 2.025 21.661 3.1348 -0.4939 0.8482 +48750TIP3 OH257856 6.008 6.844 21.217 0.3933 -0.5348 -0.1535 +48750TIP3 H157857 5.971 6.832 21.129 1.3282 1.5608 -0.9002 +48750TIP3 H257858 6.103 6.843 21.203 0.5546 -0.2016 0.8275 +48751TIP3 OH257859 4.938 3.379 2.047 0.5314 -0.3111 0.0580 +48751TIP3 H157860 4.999 3.306 2.057 0.9525 -0.1434 -1.1060 +48751TIP3 H257861 4.946 3.429 2.129 1.5378 -0.6099 0.1560 +48752TIP3 OH257862 10.081 10.791 22.314 0.4019 -0.5328 -0.1958 +48752TIP3 H157863 10.099 10.870 22.262 -1.3905 0.6486 0.8723 +48752TIP3 H257864 10.067 10.723 22.249 3.5790 -0.4389 -1.1434 +48753TIP3 OH257865 5.154 8.158 20.480 0.3316 -0.2531 0.2525 +48753TIP3 H157866 5.203 8.220 20.534 1.2326 -0.3638 -0.4106 +48753TIP3 H257867 5.063 8.170 20.507 0.8215 -0.8660 2.3399 +48754TIP3 OH257868 6.519 6.868 2.088 -0.0761 0.2470 -0.0217 +48754TIP3 H157869 6.559 6.926 2.023 -0.8270 0.1271 -0.6084 +48754TIP3 H257870 6.483 6.928 2.154 -0.4748 0.4366 -0.4067 +48755TIP3 OH257871 3.524 6.458 20.613 0.7465 -0.1802 -0.0032 +48755TIP3 H157872 3.516 6.487 20.704 0.4180 0.0494 -0.1023 +48755TIP3 H257873 3.440 6.417 20.593 0.1266 1.3391 -0.7382 +48756TIP3 OH257874 3.931 9.846 0.325 -0.4861 0.0611 0.1604 +48756TIP3 H157875 4.014 9.882 0.355 -0.1286 -2.1041 2.1113 +48756TIP3 H257876 3.939 9.841 0.229 1.0994 1.0394 0.2194 +48757TIP3 OH257877 4.024 4.576 22.885 -0.1740 0.1458 -0.0791 +48757TIP3 H157878 4.105 4.611 22.921 -0.1898 -0.4713 0.5762 +48757TIP3 H257879 3.955 4.620 22.934 -0.2024 -0.4271 0.4071 +48758TIP3 OH257880 9.479 4.741 1.552 0.0602 -0.2791 0.3569 +48758TIP3 H157881 9.482 4.743 1.648 1.4599 0.4460 0.3308 +48758TIP3 H257882 9.498 4.650 1.530 0.1592 -0.3628 0.7662 +48759TIP3 OH257883 0.034 8.227 22.365 0.3854 -0.1547 0.0356 +48759TIP3 H157884 0.112 8.228 22.309 0.6394 1.7251 0.3535 +48759TIP3 H257885 0.057 8.280 22.441 -1.2463 0.6311 0.0436 +48760TIP3 OH257886 1.520 11.410 3.387 0.3069 -0.2763 -0.2034 +48760TIP3 H157887 1.449 11.454 3.340 -1.5908 -1.1397 1.6380 +48760TIP3 H257888 1.543 11.335 3.332 -0.6303 -0.2937 -0.5867 +48761TIP3 OH257889 5.580 5.614 2.338 -0.0242 -0.1572 -0.3649 +48761TIP3 H157890 5.620 5.638 2.255 0.3373 -1.3919 -0.5644 +48761TIP3 H257891 5.543 5.527 2.323 -1.6634 0.3963 0.2003 +48762TIP3 OH257892 0.022 11.452 2.432 0.3225 -0.2153 -0.0064 +48762TIP3 H157893 -0.024 11.534 2.418 1.2634 0.7914 2.2861 +48762TIP3 H257894 0.114 11.477 2.447 0.6015 -1.6174 0.9251 +48763TIP3 OH257895 7.338 3.180 21.034 0.4700 0.1831 0.2223 +48763TIP3 H157896 7.320 3.139 21.119 0.5977 0.8749 0.5906 +48763TIP3 H257897 7.426 3.217 21.043 -0.3693 2.2063 0.5810 +48764TIP3 OH257898 7.593 7.531 22.418 -0.3708 0.4509 0.0353 +48764TIP3 H157899 7.645 7.588 22.362 -0.9634 -0.1074 -1.1133 +48764TIP3 H257900 7.623 7.443 22.397 -1.4499 0.1534 -0.3202 +48765TIP3 OH257901 4.103 4.046 1.512 -0.0452 0.6754 -0.3076 +48765TIP3 H157902 4.174 4.067 1.572 -0.7822 1.7756 0.2007 +48765TIP3 H257903 4.125 4.092 1.431 1.2668 -1.3017 -1.1546 +48766TIP3 OH257904 1.766 4.994 21.928 -0.1132 0.3283 0.2200 +48766TIP3 H157905 1.748 5.080 21.892 -0.7524 -0.2245 -0.8029 +48766TIP3 H257906 1.711 4.934 21.878 -2.1849 -0.3332 3.0054 +48767TIP3 OH257907 4.387 4.135 1.314 0.1444 0.0407 0.3664 +48767TIP3 H157908 4.319 4.096 1.259 1.1860 -0.6050 -0.5176 +48767TIP3 H257909 4.380 4.229 1.297 -1.9129 0.2394 1.9520 +48768TIP3 OH257910 2.355 0.158 23.323 -0.0563 0.1747 -0.1945 +48768TIP3 H157911 2.293 0.122 23.259 -0.9363 -1.2774 1.4037 +48768TIP3 H257912 2.306 0.228 23.366 -1.3098 -1.9950 2.1748 +48769TIP3 OH257913 3.286 1.511 1.766 -0.4153 0.8234 -0.3112 +48769TIP3 H157914 3.379 1.522 1.787 -0.6096 1.4469 0.2999 +48769TIP3 H257915 3.276 1.418 1.750 0.3029 0.7350 -0.3093 +48770TIP3 OH257916 9.917 1.874 3.670 0.2044 0.2371 -0.0950 +48770TIP3 H157917 9.870 1.852 3.750 0.2180 -0.2604 -0.2178 +48770TIP3 H257918 10.006 1.895 3.698 -0.0773 1.1404 0.1350 +48771TIP3 OH257919 8.566 0.042 23.440 -0.3319 0.0426 0.0925 +48771TIP3 H157920 8.500 -0.027 23.438 -1.8683 1.4474 0.4641 +48771TIP3 H257921 8.555 0.089 23.357 3.0204 -2.1201 -1.8240 +48772TIP3 OH257922 2.286 3.446 1.937 0.1454 -0.4719 0.2085 +48772TIP3 H157923 2.321 3.366 1.976 -1.0439 -1.5655 -0.8684 +48772TIP3 H257924 2.276 3.425 1.844 1.9363 1.7145 -0.5860 +48773TIP3 OH257925 11.597 4.709 2.790 -0.3071 -0.2064 -0.1169 +48773TIP3 H157926 11.606 4.768 2.865 -0.4595 0.0694 -0.3119 +48773TIP3 H257927 11.639 4.628 2.818 -2.5358 -0.9855 1.2152 +48774TIP3 OH257928 5.370 3.520 1.041 -0.1383 0.3642 -0.2922 +48774TIP3 H157929 5.365 3.539 0.947 -1.7151 -2.6445 -0.9493 +48774TIP3 H257930 5.464 3.522 1.061 0.1072 4.2506 -1.0378 +48775TIP3 OH257931 3.558 5.484 19.992 -0.1028 0.5491 -0.4862 +48775TIP3 H157932 3.463 5.495 19.985 -0.2695 -0.4478 0.0358 +48775TIP3 H257933 3.570 5.393 20.020 1.0501 0.3498 -1.5378 +48776TIP3 OH257934 9.905 7.068 1.168 0.0265 0.2172 0.0157 +48776TIP3 H157935 9.841 7.065 1.239 -0.0408 2.2281 0.1004 +48776TIP3 H257936 9.870 7.132 1.106 0.9048 -0.2740 -1.0369 +48777TIP3 OH257937 4.701 6.260 3.841 -0.5670 0.4128 -0.2351 +48777TIP3 H157938 4.791 6.255 3.809 -0.9078 -0.4075 -1.0687 +48777TIP3 H257939 4.695 6.191 3.908 0.0639 1.9441 1.5010 +48778TIP3 OH257940 8.892 2.629 3.876 -0.0194 0.2448 -0.2601 +48778TIP3 H157941 8.952 2.555 3.860 -1.1504 -0.3726 -1.9772 +48778TIP3 H257942 8.824 2.592 3.932 1.6656 1.2463 2.6661 +48779TIP3 OH257943 7.844 1.766 3.253 0.0387 0.0990 -0.2188 +48779TIP3 H157944 7.899 1.689 3.268 0.2663 -0.4387 -3.1434 +48779TIP3 H257945 7.778 1.736 3.191 -0.0530 2.1630 -1.2021 +48780TIP3 OH257946 0.851 8.743 3.250 -0.6533 0.8344 0.1201 +48780TIP3 H157947 0.838 8.657 3.209 -1.8070 1.0035 0.0875 +48780TIP3 H257948 0.930 8.778 3.209 0.3160 -0.5499 0.7341 +48781TIP3 OH257949 2.420 2.922 22.339 -0.3326 -0.1455 0.6225 +48781TIP3 H157950 2.392 2.937 22.430 1.7791 -0.1483 1.3373 +48781TIP3 H257951 2.500 2.974 22.331 1.5546 -2.9715 -0.0544 +48782TIP3 OH257952 7.966 5.588 0.837 -0.4195 0.1284 -0.3823 +48782TIP3 H157953 8.017 5.561 0.761 1.0687 0.4014 0.4763 +48782TIP3 H257954 7.986 5.524 0.905 -1.1669 0.2951 0.0164 +48783TIP3 OH257955 3.057 1.928 0.617 -0.6061 0.1860 -0.2112 +48783TIP3 H157956 3.137 1.886 0.586 -0.6569 0.2187 -0.3898 +48783TIP3 H257957 3.070 2.021 0.598 -1.2440 0.0400 -1.5010 +48784TIP3 OH257958 1.094 7.092 21.874 0.4156 0.3220 -0.0132 +48784TIP3 H157959 1.039 7.164 21.906 -3.1310 -2.6385 1.3371 +48784TIP3 H257960 1.074 7.086 21.781 -1.3137 -0.4006 0.3695 +48785TIP3 OH257961 8.679 0.342 3.762 -0.1431 0.4526 -0.5814 +48785TIP3 H157962 8.663 0.277 3.693 2.2232 -1.1418 0.2399 +48785TIP3 H257963 8.649 0.299 3.842 0.9105 0.5667 -0.1061 +48786TIP3 OH257964 9.863 9.504 2.512 -0.0514 0.0183 0.3387 +48786TIP3 H157965 9.934 9.458 2.557 -0.5949 -1.2636 -0.0800 +48786TIP3 H257966 9.907 9.553 2.443 0.8474 2.3057 2.3825 +48787TIP3 OH257967 2.838 11.162 21.972 0.0666 -0.0847 -0.0857 +48787TIP3 H157968 2.854 11.256 21.965 -0.5583 -0.0386 -1.4267 +48787TIP3 H257969 2.746 11.156 21.997 -0.1392 -0.3200 -0.8629 +48788TIP3 OH257970 6.733 3.017 22.465 0.4921 0.1292 0.2055 +48788TIP3 H157971 6.706 2.974 22.546 0.2158 0.2918 0.2023 +48788TIP3 H257972 6.697 2.961 22.395 0.1773 0.3345 0.2014 +48789TIP3 OH257973 11.200 2.635 22.272 -0.4190 0.1080 -0.2705 +48789TIP3 H157974 11.288 2.664 22.251 -0.5040 0.3503 -0.2923 +48789TIP3 H257975 11.192 2.648 22.367 -0.5932 0.5298 -0.3407 +48790TIP3 OH257976 5.287 0.769 1.565 -0.4880 -0.3017 -0.0045 +48790TIP3 H157977 5.361 0.828 1.576 -1.5440 0.7204 1.9374 +48790TIP3 H257978 5.320 0.683 1.592 0.4529 -0.2089 -0.8199 +48791TIP3 OH257979 0.337 8.663 23.240 0.5352 -0.4649 -0.0253 +48791TIP3 H157980 0.272 8.674 23.171 0.6219 0.5576 0.0390 +48791TIP3 H257981 0.416 8.635 23.194 0.4495 -0.2893 -0.2855 +48792TIP3 OH257982 4.976 9.733 22.158 -0.2341 -0.3029 0.0138 +48792TIP3 H157983 4.997 9.824 22.178 -2.0999 -0.1994 1.8805 +48792TIP3 H257984 4.887 9.735 22.125 -0.7544 -1.5310 1.2400 +48793TIP3 OH257985 7.694 10.455 22.860 -0.2927 0.0213 0.1774 +48793TIP3 H157986 7.645 10.465 22.778 0.9960 2.4623 -0.4156 +48793TIP3 H257987 7.631 10.475 22.929 -0.5613 1.7304 -0.4917 +48794TIP3 OH257988 9.539 2.954 22.528 0.2314 -0.2190 0.2255 +48794TIP3 H157989 9.507 3.036 22.565 -1.8684 -0.4513 -0.9461 +48794TIP3 H257990 9.531 2.891 22.599 1.1896 0.3998 0.9123 +48795TIP3 OH257991 5.766 1.473 2.424 0.2682 -0.1732 0.2567 +48795TIP3 H157992 5.739 1.433 2.506 -2.0736 1.5251 0.4236 +48795TIP3 H257993 5.724 1.420 2.356 1.1966 -0.8554 0.2087 +48796TIP3 OH257994 1.885 6.769 1.311 -0.2579 -0.1221 -0.5245 +48796TIP3 H157995 1.875 6.698 1.248 1.1420 -0.9303 0.1286 +48796TIP3 H257996 1.972 6.756 1.348 -0.7885 0.7281 1.0979 +48797TIP3 OH257997 10.307 5.581 21.931 -0.0615 0.1940 0.0332 +48797TIP3 H157998 10.264 5.502 21.898 -1.9597 -0.3990 3.4291 +48797TIP3 H257999 10.237 5.647 21.935 1.0406 1.4667 -0.8861 +48798TIP3 OH258000 0.570 0.912 21.169 0.2000 0.6635 0.5453 +48798TIP3 H158001 0.553 0.970 21.095 1.5238 -0.3425 -0.5736 +48798TIP3 H258002 0.509 0.943 21.237 -1.2165 1.4518 -1.0069 +48799TIP3 OH258003 7.920 8.699 2.994 0.9982 0.3551 -0.1536 +48799TIP3 H158004 7.836 8.740 3.015 1.2452 0.3479 0.9349 +48799TIP3 H258005 7.908 8.607 3.018 1.1027 0.2080 -0.6519 +48800TIP3 OH258006 4.499 11.433 1.549 0.0060 -0.3460 0.0896 +48800TIP3 H158007 4.469 11.348 1.579 3.3207 -1.1887 1.4261 +48800TIP3 H258008 4.518 11.421 1.456 -2.7303 0.0001 -0.5905 +48801TIP3 OH258009 8.079 8.967 2.403 -0.3258 -0.2955 0.1856 +48801TIP3 H158010 8.051 8.885 2.362 -0.3120 -0.6800 0.9383 +48801TIP3 H258011 8.137 9.007 2.339 -0.0005 -1.0773 -0.0110 +48802TIP3 OH258012 4.716 0.118 0.505 -0.1274 0.0431 -0.4024 +48802TIP3 H158013 4.752 0.052 0.565 -1.5745 -0.7840 -0.3979 +48802TIP3 H258014 4.621 0.105 0.509 -0.3872 1.4827 -1.1690 +48803TIP3 OH258015 8.766 7.105 23.313 -0.0875 -0.2659 -0.3604 +48803TIP3 H158016 8.834 7.115 23.379 -0.0280 -1.2327 -0.2611 +48803TIP3 H258017 8.697 7.057 23.357 -1.7902 2.4436 0.1827 +48804TIP3 OH258018 6.600 5.357 19.889 -0.1395 -0.2817 1.0911 +48804TIP3 H158019 6.507 5.379 19.899 -0.3290 -1.3068 1.7264 +48804TIP3 H258020 6.601 5.285 19.826 0.4838 1.4743 -1.0463 +48805TIP3 OH258021 0.202 0.912 21.904 0.2441 0.2083 -0.4385 +48805TIP3 H158022 0.129 0.857 21.932 0.8959 0.0823 1.1141 +48805TIP3 H258023 0.225 0.963 21.982 1.0156 1.1436 -1.2486 +48806TIP3 OH258024 5.775 9.796 21.208 -0.6686 -0.1790 0.2951 +48806TIP3 H158025 5.695 9.821 21.254 -0.7203 -0.0375 0.1316 +48806TIP3 H258026 5.745 9.748 21.131 -0.6553 0.8991 -0.4065 +48807TIP3 OH258027 8.193 5.371 0.386 -0.5342 0.3640 0.0429 +48807TIP3 H158028 8.188 5.434 0.314 1.1537 1.1101 0.5143 +48807TIP3 H258029 8.260 5.308 0.359 0.5014 0.9524 1.1375 +48808TIP3 OH258030 3.465 4.027 3.213 0.5676 0.0429 -0.2156 +48808TIP3 H158031 3.512 3.946 3.194 1.1281 0.5314 -0.9717 +48808TIP3 H258032 3.471 4.036 3.308 -1.1354 -1.7543 0.1298 +48809TIP3 OH258033 7.607 6.109 0.377 0.3700 0.4356 0.5067 +48809TIP3 H158034 7.580 6.178 0.437 -0.9442 -0.6199 1.1787 +48809TIP3 H258035 7.555 6.123 0.298 0.1636 0.2816 0.6128 +48810TIP3 OH258036 5.992 10.902 22.690 -0.3720 0.5473 0.6849 +48810TIP3 H158037 6.087 10.909 22.704 -0.3045 -0.4340 0.7852 +48810TIP3 H258038 5.967 10.988 22.656 0.7005 0.5606 -0.1443 +48811TIP3 OH258039 0.655 3.170 20.756 -0.2200 0.2541 0.5235 +48811TIP3 H158040 0.588 3.106 20.732 0.2751 0.0449 -0.3274 +48811TIP3 H258041 0.706 3.184 20.676 -0.0675 1.4127 0.8033 +48812TIP3 OH258042 6.044 5.104 4.816 -0.1761 -0.0576 0.5895 +48812TIP3 H158043 6.097 5.167 4.768 0.8762 -1.4763 -0.2073 +48812TIP3 H258044 5.954 5.131 4.800 0.0959 -0.6638 -2.6156 +48813TIP3 OH258045 7.145 6.027 3.224 -0.2156 -1.0099 -0.7817 +48813TIP3 H158046 7.194 6.108 3.211 0.5874 -1.3752 -0.1279 +48813TIP3 H258047 7.054 6.054 3.227 0.0130 -0.1900 -1.0332 +48814TIP3 OH258048 0.454 10.283 23.243 -0.4120 0.3335 0.2348 +48814TIP3 H158049 0.444 10.367 23.197 -0.1513 1.5033 2.1717 +48814TIP3 H258050 0.376 10.277 23.298 0.0845 -0.1676 0.8990 +48815TIP3 OH258051 9.967 1.274 22.643 0.0825 0.6839 -0.2897 +48815TIP3 H158052 9.934 1.219 22.714 0.1690 0.8093 -0.1504 +48815TIP3 H258053 10.057 1.244 22.630 0.2542 1.0432 0.0410 +48816TIP3 OH258054 3.000 0.685 23.440 0.5919 0.2070 0.4568 +48816TIP3 H158055 3.023 0.712 23.529 -1.2784 0.0663 1.0112 +48816TIP3 H258056 3.054 0.607 23.425 1.0533 0.3291 1.3940 +48817TIP3 OH258057 9.239 10.740 2.819 0.1695 0.2486 0.1925 +48817TIP3 H158058 9.254 10.648 2.796 0.5400 0.2752 0.3266 +48817TIP3 H258059 9.144 10.751 2.813 0.1201 -0.1568 0.2295 +48818TIP3 OH258060 8.716 7.326 2.385 -0.6242 0.1557 -0.0073 +48818TIP3 H158061 8.644 7.348 2.325 -0.9568 0.9654 0.6682 +48818TIP3 H258062 8.699 7.379 2.463 1.1535 0.9751 -0.1394 +48819TIP3 OH258063 10.936 6.067 21.314 -0.7547 -0.0433 0.1925 +48819TIP3 H158064 10.921 6.012 21.391 1.5680 0.0413 0.7554 +48819TIP3 H258065 10.974 6.148 21.349 3.6212 -1.2763 -1.1155 +48820TIP3 OH258066 1.651 11.304 22.522 -0.3005 0.1306 -0.1531 +48820TIP3 H158067 1.730 11.347 22.489 0.5012 -0.4874 0.8964 +48820TIP3 H258068 1.683 11.222 22.560 -1.3076 0.3386 1.1911 +48821TIP3 OH258069 1.989 3.530 2.098 0.2282 -0.4113 -0.6124 +48821TIP3 H158070 2.077 3.565 2.109 -0.3556 1.1532 -0.7068 +48821TIP3 H258071 1.966 3.550 2.008 -1.2766 1.7995 0.2005 +48822TIP3 OH258072 10.474 2.728 2.397 0.2585 -0.0585 0.4302 +48822TIP3 H158073 10.472 2.721 2.302 0.0486 1.0701 0.3360 +48822TIP3 H258074 10.391 2.692 2.426 -0.3675 1.0348 0.0556 +48823TIP3 OH258075 10.198 3.726 22.942 -0.3380 0.0378 -0.5632 +48823TIP3 H158076 10.244 3.780 22.878 -1.2525 1.7235 0.1402 +48823TIP3 H258077 10.266 3.699 23.004 0.0940 0.5461 -0.8127 +48824TIP3 OH258078 6.506 8.681 22.910 0.1230 0.3223 -0.9529 +48824TIP3 H158079 6.600 8.701 22.904 0.4478 -0.6578 0.2919 +48824TIP3 H258080 6.468 8.759 22.951 0.4433 0.6148 -1.2054 +48825TIP3 OH258081 4.650 3.957 4.154 0.7428 -0.0167 -0.8468 +48825TIP3 H158082 4.643 3.874 4.106 0.0799 -0.2053 -0.4302 +48825TIP3 H258083 4.740 3.985 4.140 1.7209 -1.9971 0.9451 +48826TIP3 OH258084 10.302 10.694 21.914 -0.0798 -0.1324 0.5629 +48826TIP3 H158085 10.260 10.707 21.830 0.9707 0.9126 0.1673 +48826TIP3 H258086 10.235 10.652 21.969 -0.9257 -0.3812 -0.6311 +48827TIP3 OH258087 8.683 0.820 0.356 0.0519 0.3400 -0.8038 +48827TIP3 H158088 8.610 0.814 0.417 1.0447 1.0384 0.4906 +48827TIP3 H258089 8.753 0.861 0.406 1.5338 -0.8307 -1.8245 +48828TIP3 OH258090 1.405 8.958 22.190 -0.1792 0.5608 -0.8029 +48828TIP3 H158091 1.428 8.870 22.161 -1.4060 -0.4793 1.1922 +48828TIP3 H258092 1.478 9.012 22.160 0.1592 -0.9168 -2.9045 +48829TIP3 OH258093 4.448 6.356 0.471 -0.0224 -0.1221 0.1905 +48829TIP3 H158094 4.531 6.377 0.429 -1.2313 1.4125 -1.5924 +48829TIP3 H258095 4.428 6.267 0.443 0.6327 -0.2007 -0.0338 +48830TIP3 OH258096 1.570 8.499 19.136 0.8464 -0.0353 -0.1687 +48830TIP3 H158097 1.519 8.569 19.097 0.3531 0.6232 1.5627 +48830TIP3 H258098 1.517 8.420 19.125 0.8692 0.0685 -1.0730 +48831TIP3 OH258099 8.068 4.021 22.353 0.1902 0.2898 0.1554 +48831TIP3 H158100 8.003 3.998 22.420 -0.4080 -4.1191 -1.5839 +48831TIP3 H258101 8.147 4.044 22.402 -0.6591 -1.2464 2.3754 +48832TIP3 OH258102 3.382 10.493 20.969 -0.0718 -0.2622 -0.0602 +48832TIP3 H158103 3.437 10.487 20.891 -0.5453 -1.6553 -0.3177 +48832TIP3 H258104 3.294 10.507 20.936 0.0032 1.2881 0.3277 +48833TIP3 OH258105 3.502 2.765 1.385 0.1949 0.3252 -0.2176 +48833TIP3 H158106 3.452 2.846 1.397 -0.3870 -0.1740 0.8850 +48833TIP3 H258107 3.589 2.785 1.421 0.2854 0.6775 -0.6199 +48834TIP3 OH258108 2.110 4.573 19.513 0.1828 0.4090 -0.2238 +48834TIP3 H158109 2.203 4.563 19.532 -0.2653 -1.6385 1.3364 +48834TIP3 H258110 2.070 4.592 19.598 -0.9806 -0.3010 -0.5786 +48835TIP3 OH258111 5.725 2.875 21.380 0.1455 0.4946 -0.0793 +48835TIP3 H158112 5.806 2.885 21.330 -0.3655 2.6380 -0.5651 +48835TIP3 H258113 5.670 2.947 21.351 -1.6477 -0.4599 0.8256 +48836TIP3 OH258114 9.121 8.226 2.379 0.5349 0.0445 -0.0150 +48836TIP3 H158115 9.099 8.239 2.471 -1.0122 2.5852 -0.6392 +48836TIP3 H258116 9.080 8.142 2.356 0.9811 -0.6445 1.5933 +48837TIP3 OH258117 1.382 0.801 0.089 -0.4134 -0.1227 -0.1343 +48837TIP3 H158118 1.349 0.890 0.071 -0.5914 -0.3693 -1.1037 +48837TIP3 H258119 1.476 0.807 0.075 -0.7359 -0.7548 -3.3632 +48838TIP3 OH258120 7.285 -0.026 2.980 -0.2958 0.3535 0.2227 +48838TIP3 H158121 7.327 0.056 2.953 0.5575 -0.1998 -0.1827 +48838TIP3 H258122 7.192 -0.013 2.960 0.1397 0.3363 -2.1509 +48839TIP3 OH258123 8.333 9.297 0.110 0.1434 0.1943 0.6241 +48839TIP3 H158124 8.256 9.247 0.084 1.3079 -2.0044 1.2378 +48839TIP3 H258125 8.340 9.365 0.043 -0.6160 -1.3706 -1.1440 +48840TIP3 OH258126 2.369 2.743 0.865 -0.4865 -0.3524 -0.3679 +48840TIP3 H158127 2.301 2.750 0.931 -1.5595 -0.4574 -1.4359 +48840TIP3 H258128 2.444 2.789 0.903 -1.4747 0.6764 0.4017 +48841TIP3 OH258129 11.382 2.443 19.535 0.1417 0.0312 -0.4844 +48841TIP3 H158130 11.327 2.521 19.546 0.2164 0.6793 -3.8672 +48841TIP3 H258131 11.325 2.370 19.559 -1.5939 0.8287 -1.9652 +48842TIP3 OH258132 6.440 3.962 0.233 0.1711 -0.5443 -0.3290 +48842TIP3 H158133 6.481 3.884 0.195 -0.9425 -0.5910 -1.5175 +48842TIP3 H258134 6.424 4.019 0.158 3.1331 1.9817 0.7265 +48843TIP3 OH258135 11.160 4.121 21.229 0.0219 -0.0546 -0.4477 +48843TIP3 H158136 11.105 4.054 21.269 0.5823 0.3344 1.0314 +48843TIP3 H258137 11.249 4.090 21.243 0.2489 0.4399 -0.7810 +48844TIP3 OH258138 3.293 3.626 3.288 0.3347 0.1606 -0.0981 +48844TIP3 H158139 3.379 3.666 3.297 0.9657 -1.1715 0.0281 +48844TIP3 H258140 3.310 3.543 3.244 -0.8581 -0.2367 0.1566 +48845TIP3 OH258141 2.038 10.156 20.011 0.4666 0.2807 0.5136 +48845TIP3 H158142 1.950 10.130 20.039 0.0180 1.9561 0.8125 +48845TIP3 H258143 2.025 10.195 19.924 0.7684 1.2487 0.8888 +48846TIP3 OH258144 11.618 6.329 19.355 -0.0491 0.4996 -0.0145 +48846TIP3 H158145 11.709 6.305 19.336 -0.2654 -0.9873 0.6949 +48846TIP3 H258146 11.625 6.391 19.428 0.3553 -1.9975 2.2573 +48847TIP3 OH258147 3.471 8.775 20.895 0.3996 0.0380 0.5826 +48847TIP3 H158148 3.399 8.838 20.888 1.3577 1.0211 -1.2950 +48847TIP3 H258149 3.484 8.764 20.989 -0.5420 1.8046 0.9684 +48848TIP3 OH258150 9.362 9.013 20.529 0.0695 0.3115 -0.0698 +48848TIP3 H158151 9.352 9.042 20.619 -0.5061 2.1250 -0.6668 +48848TIP3 H258152 9.375 8.919 20.535 3.1998 0.7510 2.1141 +48849TIP3 OH258153 11.211 0.073 0.886 -0.1433 0.9487 -0.6679 +48849TIP3 H158154 11.259 0.022 0.821 0.2879 -1.2534 1.2360 +48849TIP3 H258155 11.120 0.070 0.857 -0.1902 -1.3018 -0.4406 +48850TIP3 OH258156 4.105 6.650 19.396 0.8749 -0.1681 0.2272 +48850TIP3 H158157 4.190 6.680 19.362 0.0319 0.4835 -1.4313 +48850TIP3 H258158 4.108 6.555 19.384 2.2145 -0.4453 2.2899 +48851TIP3 OH258159 7.590 9.872 1.465 0.3860 0.2608 0.0531 +48851TIP3 H158160 7.607 9.967 1.469 -1.0991 0.5941 -0.6934 +48851TIP3 H258161 7.634 9.844 1.385 -0.7319 0.7179 -0.7545 +48852TIP3 OH258162 2.502 1.356 1.928 0.4083 0.1695 0.3209 +48852TIP3 H158163 2.445 1.322 1.997 -1.0800 0.6294 -0.6301 +48852TIP3 H258164 2.588 1.318 1.947 -0.2963 -0.8967 1.5575 +48853TIP3 OH258165 4.644 2.467 3.498 -0.1342 0.4379 -0.6039 +48853TIP3 H158166 4.579 2.422 3.552 0.6443 -0.1794 -0.1676 +48853TIP3 H258167 4.626 2.437 3.409 -1.0399 0.9997 -0.6257 +48854TIP3 OH258168 7.604 10.527 20.263 -0.1985 0.5064 0.3789 +48854TIP3 H158169 7.635 10.469 20.193 -1.9781 -1.3325 0.9997 +48854TIP3 H258170 7.627 10.615 20.233 3.0163 -0.4775 -0.4087 +48855TIP3 OH258171 3.545 3.049 0.192 0.3278 -0.3166 0.1448 +48855TIP3 H158172 3.598 3.046 0.272 -0.7351 1.7508 1.0006 +48855TIP3 H258173 3.457 3.071 0.223 0.1779 1.9973 -1.6640 +48856TIP3 OH258174 3.612 1.780 1.802 0.2743 0.5353 -0.0015 +48856TIP3 H158175 3.597 1.687 1.818 0.2624 0.5262 -0.0668 +48856TIP3 H258176 3.560 1.801 1.725 1.2243 0.3144 -0.7194 +48857TIP3 OH258177 10.301 3.503 22.722 -0.3391 0.2581 -0.2563 +48857TIP3 H158178 10.270 3.579 22.771 -1.1632 0.6277 -1.3057 +48857TIP3 H258179 10.275 3.521 22.631 -0.3624 -1.1845 -0.5512 +48858TIP3 OH258180 4.031 0.544 21.175 0.1947 -0.2184 -0.6800 +48858TIP3 H158181 4.083 0.487 21.119 0.7994 1.5401 -1.9861 +48858TIP3 H258182 4.018 0.494 21.255 1.7013 -1.7038 -1.3151 +48859TIP3 OH258183 0.787 8.660 1.456 0.0028 -0.0921 -0.1109 +48859TIP3 H158184 0.870 8.660 1.410 -0.5381 2.7869 -1.2986 +48859TIP3 H258185 0.735 8.593 1.413 0.8563 -0.1526 -1.0750 +48860TIP3 OH258186 10.983 5.369 20.834 -0.0227 0.5099 -0.1958 +48860TIP3 H158187 10.903 5.363 20.886 -0.5860 2.8794 -0.6816 +48860TIP3 H258188 11.014 5.278 20.828 -3.2639 -0.6743 -0.9618 +48861TIP3 OH258189 6.900 8.784 21.166 0.1613 -0.2412 0.6196 +48861TIP3 H158190 6.975 8.749 21.118 -0.0350 -0.0315 0.1490 +48861TIP3 H258191 6.839 8.711 21.172 0.5562 -0.5178 1.3354 +48862TIP3 OH258192 8.506 3.115 23.470 0.0942 -0.6278 0.5332 +48862TIP3 H158193 8.481 3.145 23.558 -0.7379 0.2400 0.0199 +48862TIP3 H258194 8.430 3.067 23.439 -0.0144 -0.0413 -0.1143 +48863TIP3 OH258195 10.993 0.241 3.498 -0.0883 -0.5526 -0.6837 +48863TIP3 H158196 10.914 0.228 3.551 0.4961 0.5276 0.5001 +48863TIP3 H258197 10.987 0.331 3.466 1.8973 0.5291 1.6582 +48864TIP3 OH258198 8.667 11.635 22.007 0.1827 -0.2613 0.0947 +48864TIP3 H158199 8.614 11.655 22.084 0.3098 -0.8137 0.3316 +48864TIP3 H258200 8.712 11.553 22.029 0.6903 -0.1043 -0.3259 +48865TIP3 OH258201 4.806 8.359 21.134 -0.2827 0.0752 0.1257 +48865TIP3 H158202 4.721 8.340 21.094 0.7281 -0.2224 -2.0233 +48865TIP3 H258203 4.817 8.453 21.124 0.0395 -0.0212 -0.5099 +48866TIP3 OH258204 5.768 8.693 0.480 0.3000 -0.2699 -0.4478 +48866TIP3 H158205 5.848 8.662 0.439 0.2423 -0.0442 -0.7311 +48866TIP3 H258206 5.719 8.614 0.500 0.3323 -0.3808 -0.8040 +48867TIP3 OH258207 7.281 4.779 3.626 0.1601 -0.5571 -0.1277 +48867TIP3 H158208 7.294 4.870 3.653 0.2030 0.5871 -3.5418 +48867TIP3 H258209 7.277 4.730 3.708 2.5653 2.1456 1.8082 +48868TIP3 OH258210 4.496 11.585 2.433 -0.4154 -0.2530 -0.5704 +48868TIP3 H158211 4.430 11.522 2.404 0.5170 -0.9959 -1.1408 +48868TIP3 H258212 4.551 11.536 2.493 -2.0113 1.1186 2.2493 +48869TIP3 OH258213 11.547 10.563 3.804 0.2781 0.7395 -0.6241 +48869TIP3 H158214 11.525 10.519 3.886 -0.0878 -1.0445 -1.6287 +48869TIP3 H258215 11.552 10.656 3.827 1.1074 0.1989 1.5977 +48870TIP3 OH258216 7.951 0.961 1.728 -0.3768 -0.0823 0.3113 +48870TIP3 H158217 7.993 1.023 1.668 0.5312 -0.1884 0.8257 +48870TIP3 H258218 7.895 0.907 1.672 0.3624 -0.0970 -0.4246 +48871TIP3 OH258219 8.981 10.916 0.689 -0.1606 0.0816 -1.0827 +48871TIP3 H158220 8.924 10.891 0.617 -0.7900 1.2938 -1.0403 +48871TIP3 H258221 8.977 10.843 0.750 -1.2734 -0.0653 -1.3151 +48872TIP3 OH258222 6.545 7.982 22.118 0.2397 0.0514 0.2273 +48872TIP3 H158223 6.551 8.077 22.111 -3.5959 0.4324 0.2142 +48872TIP3 H258224 6.563 7.951 22.029 -0.3643 0.9221 -0.2118 +48873TIP3 OH258225 4.262 11.585 3.567 0.0308 -0.1894 0.2496 +48873TIP3 H158226 4.288 11.637 3.643 -1.4742 2.3047 -0.8112 +48873TIP3 H258227 4.171 11.559 3.586 0.2642 -1.1499 0.0957 +48874TIP3 OH258228 6.020 4.874 2.403 0.3532 0.8785 -0.1772 +48874TIP3 H158229 5.966 4.931 2.457 0.5962 0.8168 0.1363 +48874TIP3 H258230 6.106 4.877 2.444 0.9941 2.1521 -1.5309 +48875TIP3 OH258231 1.162 0.862 3.384 0.5195 0.2215 -0.5216 +48875TIP3 H158232 1.219 0.932 3.416 2.5830 -1.1840 -0.9226 +48875TIP3 H258233 1.218 0.785 3.383 -1.4847 -1.2992 -0.7881 +48876TIP3 OH258234 0.548 11.003 0.091 0.0933 -0.0881 0.0846 +48876TIP3 H158235 0.481 10.962 0.036 -1.1788 -0.6238 1.9381 +48876TIP3 H258236 0.530 10.970 0.179 1.6843 1.1882 0.9366 +48877TIP3 OH258237 6.790 7.080 20.253 0.4030 -0.0878 -0.2436 +48877TIP3 H158238 6.838 7.010 20.298 1.3129 0.1652 -0.7955 +48877TIP3 H258239 6.771 7.045 20.166 -0.4454 -0.1886 -0.0300 +48878TIP3 OH258240 2.677 3.555 22.739 -0.1374 0.4825 0.4167 +48878TIP3 H158241 2.614 3.518 22.800 -0.4004 0.5049 0.1636 +48878TIP3 H258242 2.626 3.617 22.687 -0.1334 -0.2574 -0.4836 +48879TIP3 OH258243 2.821 8.572 20.961 0.1483 0.3677 0.1128 +48879TIP3 H158244 2.772 8.575 20.879 -0.2836 1.9411 0.3835 +48879TIP3 H258245 2.859 8.484 20.964 -2.7959 -1.0300 -0.0089 +48880TIP3 OH258246 9.184 11.669 2.574 -0.2181 0.3024 0.1432 +48880TIP3 H158247 9.164 11.734 2.507 -0.3388 0.4513 0.3229 +48880TIP3 H258248 9.258 11.620 2.539 -0.5109 0.1433 -0.2581 +48881TIP3 OH258249 9.198 8.825 2.464 0.1890 0.0894 -0.4389 +48881TIP3 H158250 9.163 8.914 2.455 0.2437 0.3515 1.4815 +48881TIP3 H258251 9.258 8.831 2.539 -1.2646 -1.9608 0.9972 +48882TIP3 OH258252 8.202 0.443 3.463 -0.1423 -0.3407 -0.1687 +48882TIP3 H158253 8.168 0.361 3.425 2.1177 -1.5942 0.3750 +48882TIP3 H258254 8.214 0.424 3.556 0.9364 0.4219 -0.1330 +48883TIP3 OH258255 0.266 2.540 0.715 0.4135 0.4766 -0.0116 +48883TIP3 H158256 0.292 2.462 0.764 0.4821 -0.3991 -1.3898 +48883TIP3 H258257 0.306 2.613 0.763 -1.7906 0.0115 2.8469 +48884TIP3 OH258258 9.870 6.948 1.574 0.1150 0.0646 -0.3894 +48884TIP3 H158259 9.957 6.939 1.535 -0.0668 1.3244 -1.1322 +48884TIP3 H258260 9.854 6.864 1.617 1.4099 -0.4238 -0.8295 +48885TIP3 OH258261 4.445 8.225 21.386 -0.1341 -0.0977 -0.0677 +48885TIP3 H158262 4.437 8.137 21.423 0.0797 0.0986 0.4619 +48885TIP3 H258263 4.539 8.239 21.375 -0.2269 -0.5850 -1.7978 +48886TIP3 OH258264 10.663 1.229 22.433 -0.1315 -0.9008 -0.0528 +48886TIP3 H158265 10.732 1.283 22.395 -1.7631 -0.0305 -1.9757 +48886TIP3 H258266 10.603 1.292 22.474 1.2697 -1.7659 3.7520 +48887TIP3 OH258267 10.970 3.799 0.212 -0.0894 0.0269 -0.0072 +48887TIP3 H158268 11.009 3.886 0.204 -0.9698 0.5230 0.8201 +48887TIP3 H258269 11.042 3.739 0.196 0.6084 0.9060 -0.2807 +48888TIP3 OH258270 6.000 2.609 3.019 -0.2916 -0.1336 -0.1294 +48888TIP3 H158271 6.024 2.694 2.982 0.1982 0.4443 1.4616 +48888TIP3 H258272 6.025 2.546 2.951 1.8708 0.7719 -0.2574 +48889TIP3 OH258273 0.679 8.224 3.660 0.0169 0.7585 0.1944 +48889TIP3 H158274 0.660 8.136 3.693 0.4663 -0.0069 -1.4676 +48889TIP3 H258275 0.716 8.270 3.735 -3.7355 0.8210 2.2505 +48890TIP3 OH258276 3.807 0.724 21.687 -0.5179 -0.1704 -0.2547 +48890TIP3 H158277 3.827 0.633 21.709 0.0921 -0.4125 -1.6749 +48890TIP3 H258278 3.728 0.744 21.737 0.0518 -1.0620 1.0544 +48891TIP3 OH258279 3.938 7.393 3.184 0.2860 0.0336 0.0029 +48891TIP3 H158280 3.889 7.445 3.247 0.4176 -0.9770 0.9929 +48891TIP3 H258281 3.932 7.441 3.102 0.7436 1.8007 0.9437 +48892TIP3 OH258282 9.401 7.312 23.433 -0.3460 0.1590 -0.1221 +48892TIP3 H158283 9.323 7.306 23.487 -0.4224 1.3130 -0.0964 +48892TIP3 H258284 9.453 7.382 23.472 -0.1288 0.6217 -1.2013 +48893TIP3 OH258285 11.337 4.760 21.940 -0.1182 0.4569 -0.3811 +48893TIP3 H158286 11.316 4.815 22.015 -0.6496 -0.4372 0.1414 +48893TIP3 H258287 11.432 4.762 21.934 0.0873 -0.9111 1.4722 +48894TIP3 OH258288 5.143 7.829 4.020 -0.0918 0.3872 -0.1488 +48894TIP3 H158289 5.107 7.915 4.041 1.2269 0.7229 0.8403 +48894TIP3 H258290 5.116 7.773 4.094 -0.6239 0.0351 -0.6025 +48895TIP3 OH258291 11.168 5.422 0.306 -0.2489 0.0385 0.3471 +48895TIP3 H158292 11.203 5.422 0.395 2.6855 0.0952 -0.6894 +48895TIP3 H258293 11.148 5.330 0.289 -0.6107 -0.0057 0.9608 +48896TIP3 OH258294 1.636 8.589 0.362 -0.1373 -0.4491 0.2101 +48896TIP3 H158295 1.633 8.634 0.447 1.3322 -0.4762 0.2941 +48896TIP3 H258296 1.594 8.650 0.302 0.8369 0.5815 0.5394 +48897TIP3 OH258297 10.924 0.471 20.366 0.1168 0.5639 -0.0838 +48897TIP3 H158298 10.877 0.393 20.396 1.3427 -1.3965 -2.7941 +48897TIP3 H258299 10.855 0.530 20.336 -0.7888 -0.1688 0.5020 +48898TIP3 OH258300 8.372 10.083 1.677 0.4940 -0.3859 -0.3834 +48898TIP3 H158301 8.323 10.133 1.611 1.4779 0.0821 -0.7862 +48898TIP3 H258302 8.323 10.097 1.759 -0.5972 -0.7687 -0.9576 +48899TIP3 OH258303 9.731 4.438 3.070 0.0345 -0.3417 0.0892 +48899TIP3 H158304 9.702 4.529 3.059 0.3754 -0.1771 0.5342 +48899TIP3 H258305 9.654 4.386 3.045 0.0866 0.0423 -0.9429 +48900TIP3 OH258306 4.914 11.400 1.496 -0.1608 0.3106 -0.2425 +48900TIP3 H158307 4.889 11.419 1.586 -0.2723 -0.4910 -0.1032 +48900TIP3 H258308 4.992 11.345 1.504 1.5825 2.5373 -0.6593 +48901TIP3 OH258309 8.741 10.126 2.136 -0.1807 0.4497 0.3417 +48901TIP3 H158310 8.673 10.152 2.199 -0.6385 1.7895 -0.6572 +48901TIP3 H258311 8.696 10.127 2.051 0.9812 0.9560 -0.2908 +48902TIP3 OH258312 9.579 1.016 22.126 0.3296 0.5671 0.0585 +48902TIP3 H158313 9.665 0.994 22.161 0.6996 -0.3325 -1.3461 +48902TIP3 H258314 9.581 0.985 22.036 -1.8549 -0.5737 0.3311 +48903TIP3 OH258315 2.191 8.378 2.291 -0.3319 0.8160 0.1655 +48903TIP3 H158316 2.165 8.454 2.239 1.6498 1.0119 -0.6226 +48903TIP3 H258317 2.147 8.390 2.375 0.1890 3.0434 0.1864 +48904TIP3 OH258318 10.388 6.565 1.149 0.4355 -0.0575 0.2506 +48904TIP3 H158319 10.363 6.657 1.143 1.1881 0.1046 -0.7356 +48904TIP3 H258320 10.478 6.563 1.115 0.5283 -1.1126 0.5287 +48905TIP3 OH258321 4.211 10.433 21.120 -0.1242 -0.3198 0.2359 +48905TIP3 H158322 4.245 10.345 21.133 0.5002 -0.2892 -1.0685 +48905TIP3 H258323 4.127 10.420 21.078 0.3376 -0.2826 -0.7141 +48906TIP3 OH258324 3.280 2.565 21.246 0.1553 -0.2170 -0.3521 +48906TIP3 H158325 3.218 2.627 21.286 1.5422 0.1930 1.2511 +48906TIP3 H258326 3.270 2.580 21.152 0.9120 3.0038 -0.0539 +48907TIP3 OH258327 8.591 9.033 21.143 0.2413 0.5767 0.2979 +48907TIP3 H158328 8.628 9.100 21.084 -1.4646 -0.5028 -2.1839 +48907TIP3 H258329 8.621 8.950 21.106 -1.1183 -0.1536 0.7789 +48908TIP3 OH258330 5.204 4.889 19.598 -0.5947 0.4138 0.1632 +48908TIP3 H158331 5.216 4.895 19.503 -0.6356 0.6748 0.1727 +48908TIP3 H258332 5.248 4.966 19.632 0.3391 -0.2230 0.4442 +48909TIP3 OH258333 4.575 2.017 1.619 0.0080 0.4142 -0.2339 +48909TIP3 H158334 4.537 1.933 1.591 1.0400 -1.7302 3.9234 +48909TIP3 H258335 4.669 2.000 1.625 0.0675 1.2485 2.2529 +48910TIP3 OH258336 8.297 8.921 2.545 -0.3567 -0.4015 0.5146 +48910TIP3 H158337 8.333 9.009 2.532 1.3510 -1.2071 -0.5124 +48910TIP3 H258338 8.209 8.925 2.507 0.4832 0.3137 -1.4473 +48911TIP3 OH258339 4.067 7.864 4.208 -0.1173 -0.0807 -0.4936 +48911TIP3 H158340 4.107 7.933 4.155 -0.5963 0.1080 -0.6140 +48911TIP3 H258341 4.035 7.908 4.286 1.3719 -0.5041 0.3854 +48912TIP3 OH258342 3.247 4.181 1.039 0.0982 1.0301 -0.2127 +48912TIP3 H158343 3.317 4.127 1.003 -1.4898 -0.9948 -0.4474 +48912TIP3 H258344 3.292 4.256 1.077 2.6844 -1.2651 1.7382 +48913TIP3 OH258345 9.475 10.160 2.044 0.0470 0.1482 -0.2949 +48913TIP3 H158346 9.408 10.133 2.108 0.5384 0.7452 0.5015 +48913TIP3 H258347 9.511 10.078 2.011 -1.9534 -0.2248 -1.7313 +48914TIP3 OH258348 4.898 11.654 2.168 -0.1661 0.0505 -0.1503 +48914TIP3 H158349 4.943 11.677 2.087 -1.1728 0.9869 -0.4656 +48914TIP3 H258350 4.840 11.582 2.143 1.3685 -1.4404 0.3452 +48915TIP3 OH258351 8.254 10.596 2.378 0.1727 -0.2685 -0.2612 +48915TIP3 H158352 8.297 10.639 2.303 -0.0826 0.9175 0.2550 +48915TIP3 H258353 8.273 10.653 2.452 -2.0294 0.1439 0.0443 +48916TIP3 OH258354 4.946 10.568 21.848 0.0740 0.0449 0.4633 +48916TIP3 H158355 4.950 10.649 21.898 1.0469 0.6491 -0.5241 +48916TIP3 H258356 4.872 10.520 21.885 -1.6755 2.1501 -0.0493 +48917TIP3 OH258357 9.409 0.565 2.108 -0.0205 0.3555 -0.3151 +48917TIP3 H158358 9.458 0.562 2.025 -2.1283 0.4264 -1.6233 +48917TIP3 H258359 9.477 0.576 2.175 1.6802 1.3027 -2.0877 +48918TIP3 OH258360 1.631 6.388 2.544 0.4897 0.0744 0.0417 +48918TIP3 H158361 1.604 6.338 2.621 -0.7973 2.3772 1.1685 +48918TIP3 H258362 1.550 6.420 2.505 1.2096 0.3282 -1.3186 +48919TIP3 OH258363 9.289 9.267 23.417 -0.0022 0.2140 -0.0965 +48919TIP3 H158364 9.305 9.351 23.460 -1.2624 -0.1606 1.2040 +48919TIP3 H258365 9.197 9.272 23.390 0.2713 -0.2679 -1.1630 +48920TIP3 OH258366 7.637 0.352 3.659 -0.0124 0.2849 0.1413 +48920TIP3 H158367 7.550 0.379 3.688 0.2203 0.3406 0.7997 +48920TIP3 H258368 7.625 0.264 3.624 -0.2505 0.1125 0.6595 +48921TIP3 OH258369 2.715 9.962 20.371 0.5343 -0.2294 0.5846 +48921TIP3 H158370 2.732 9.870 20.393 0.9302 -0.0933 0.8359 +48921TIP3 H258371 2.792 9.989 20.321 -0.4614 -0.6234 -1.2824 +48922TIP3 OH258372 1.348 5.948 19.947 -0.1148 -0.0843 0.3742 +48922TIP3 H158373 1.424 5.951 19.889 -0.4840 0.6352 -0.0907 +48922TIP3 H258374 1.319 5.857 19.944 -1.8972 0.4204 -2.9516 +48923TIP3 OH258375 8.974 3.043 4.163 -0.0668 0.0487 0.0227 +48923TIP3 H158376 8.917 3.031 4.087 -1.1579 -1.0417 0.9781 +48923TIP3 H258377 8.915 3.072 4.233 1.0968 2.3069 0.1859 +48924TIP3 OH258378 3.339 11.162 19.473 -0.5244 0.3830 -0.1863 +48924TIP3 H158379 3.321 11.176 19.380 1.7855 -1.8651 -1.1039 +48924TIP3 H258380 3.403 11.228 19.496 -0.7981 0.6873 -0.2903 +48925TIP3 OH258381 10.155 7.169 1.111 0.2999 -0.3216 -0.5226 +48925TIP3 H158382 10.118 7.149 1.026 0.5741 1.2508 -1.0531 +48925TIP3 H258383 10.090 7.138 1.174 -0.5585 -0.2321 -1.3501 +48926TIP3 OH258384 11.534 6.356 3.890 -0.4976 0.4145 0.3110 +48926TIP3 H158385 11.551 6.422 3.957 -1.1504 0.8943 0.0222 +48926TIP3 H258386 11.444 6.327 3.907 -0.4911 0.1767 -0.0445 +48927TIP3 OH258387 7.633 1.958 3.650 0.2874 1.0216 0.0539 +48927TIP3 H158388 7.630 2.053 3.657 -0.6053 1.0546 -0.5931 +48927TIP3 H258389 7.690 1.941 3.575 2.2724 0.9504 1.4990 +48928TIP3 OH258390 11.216 3.276 2.903 0.0661 0.2370 0.4536 +48928TIP3 H158391 11.216 3.264 2.808 1.4582 1.8076 0.2126 +48928TIP3 H258392 11.297 3.234 2.932 -2.2530 -3.9695 1.5968 +48929TIP3 OH258393 1.750 5.490 20.194 0.1736 0.2292 0.1507 +48929TIP3 H158394 1.678 5.549 20.173 0.9033 0.5774 -1.6520 +48929TIP3 H258395 1.714 5.427 20.256 -1.8545 0.0630 -1.1177 +48930TIP3 OH258396 0.192 8.944 0.635 0.0616 -0.2875 0.1605 +48930TIP3 H158397 0.226 8.924 0.722 2.0322 0.1642 -0.4655 +48930TIP3 H258398 0.193 8.860 0.589 2.2345 0.0287 -0.4510 +48931TIP3 OH258399 6.843 11.683 21.023 0.4219 0.1817 0.3261 +48931TIP3 H158400 6.848 11.740 20.946 -0.3371 -0.7906 -0.4773 +48931TIP3 H258401 6.749 11.670 21.037 0.5618 -1.1845 0.2103 +48932TIP3 OH258402 1.978 8.266 19.408 0.0623 -0.0408 -0.0882 +48932TIP3 H158403 2.031 8.205 19.357 1.4475 2.2800 -1.6314 +48932TIP3 H258404 1.921 8.308 19.344 1.3690 2.4757 0.2486 +48933TIP3 OH258405 3.973 4.665 21.206 0.1581 0.3777 -0.1999 +48933TIP3 H158406 3.953 4.607 21.132 1.5821 0.2092 -0.4785 +48933TIP3 H258407 3.889 4.676 21.251 -0.1518 -1.9801 -0.0696 +48934TIP3 OH258408 8.670 8.265 21.284 -0.1429 0.0585 0.6050 +48934TIP3 H158409 8.714 8.192 21.328 -1.0076 -0.3649 0.7925 +48934TIP3 H258410 8.588 8.228 21.252 -0.8458 1.0758 1.1771 +48935TIP3 OH258411 10.512 8.323 20.154 0.3751 -0.1238 -0.1835 +48935TIP3 H158412 10.482 8.409 20.184 1.6732 -0.3714 2.0424 +48935TIP3 H258413 10.436 8.266 20.163 0.3233 0.1452 1.3885 +48936TIP3 OH258414 11.410 9.238 2.869 0.5302 0.0746 0.1237 +48936TIP3 H158415 11.337 9.200 2.918 0.7741 0.1045 0.5174 +48936TIP3 H258416 11.383 9.328 2.852 -0.1666 -0.3227 -1.0471 +48937TIP3 OH258417 0.843 11.159 2.644 0.4952 0.4205 0.1739 +48937TIP3 H158418 0.795 11.116 2.573 0.4841 0.2468 0.2856 +48937TIP3 H258419 0.776 11.208 2.691 0.2781 -0.4759 0.8191 +48938TIP3 OH258420 9.711 5.362 19.382 -0.0032 0.9218 0.0021 +48938TIP3 H158421 9.780 5.297 19.373 -1.1107 -0.2189 -0.5435 +48938TIP3 H258422 9.724 5.421 19.307 -0.3925 -0.0637 -0.8738 +48939TIP3 OH258423 9.760 8.557 0.688 0.7685 -0.3874 -0.0441 +48939TIP3 H158424 9.691 8.545 0.753 -0.1256 -0.1391 -0.9177 +48939TIP3 H258425 9.814 8.628 0.722 1.0282 -1.0710 0.9989 +48940TIP3 OH258426 9.451 6.843 3.855 0.1046 -0.0846 -0.0717 +48940TIP3 H158427 9.530 6.878 3.813 -0.2940 -0.6185 -1.3332 +48940TIP3 H258428 9.424 6.910 3.918 0.3438 1.0729 -1.1673 +48941TIP3 OH258429 0.194 5.301 1.159 0.1046 -0.6399 -0.3339 +48941TIP3 H158430 0.199 5.266 1.070 -0.4081 -0.1846 -0.5453 +48941TIP3 H258431 0.225 5.229 1.214 -1.0130 -1.4796 -0.7553 +48942TIP3 OH258432 0.906 6.761 21.493 0.1211 -0.0470 -0.1555 +48942TIP3 H158433 0.970 6.796 21.430 0.5844 0.5106 0.6064 +48942TIP3 H258434 0.958 6.743 21.571 -0.5657 -0.0839 0.2943 +48943TIP3 OH258435 10.860 3.623 0.872 -0.2675 0.2523 0.2827 +48943TIP3 H158436 10.833 3.583 0.954 0.6980 -0.0098 0.4774 +48943TIP3 H258437 10.956 3.616 0.871 -0.2486 0.4141 -0.7740 +48944TIP3 OH258438 1.515 4.330 22.435 -0.3780 0.2678 -0.1029 +48944TIP3 H158439 1.453 4.316 22.507 0.9309 -2.8258 0.5939 +48944TIP3 H258440 1.578 4.392 22.469 -1.8957 1.8859 -0.0884 +48945TIP3 OH258441 2.177 11.418 2.469 0.7894 0.1020 -0.4710 +48945TIP3 H158442 2.144 11.508 2.469 2.1315 0.6318 0.8109 +48945TIP3 H258443 2.099 11.364 2.455 -0.0985 1.4380 -0.8617 +48946TIP3 OH258444 6.056 5.058 22.492 0.5878 -0.9170 0.0758 +48946TIP3 H158445 6.006 5.016 22.422 0.7865 -0.3349 -0.4236 +48946TIP3 H258446 6.081 5.143 22.456 -1.8022 0.6820 1.8481 +48947TIP3 OH258447 5.237 0.416 22.736 -0.2066 0.4102 -0.0775 +48947TIP3 H158448 5.317 0.432 22.685 -0.1641 -0.7893 -0.4053 +48947TIP3 H258449 5.235 0.488 22.799 1.5703 0.0275 0.4822 +48948TIP3 OH258450 5.103 0.742 0.506 0.0735 -0.2123 0.4244 +48948TIP3 H158451 5.042 0.743 0.433 0.3841 -0.5816 0.1591 +48948TIP3 H258452 5.086 0.659 0.551 0.1708 -0.1771 0.5288 +48949TIP3 OH258453 5.515 9.768 19.436 0.6899 0.0641 0.1970 +48949TIP3 H158454 5.610 9.766 19.434 0.7111 -2.6070 -1.9939 +48949TIP3 H258455 5.490 9.681 19.469 -0.9531 0.3626 -0.1758 +48950TIP3 OH258456 10.568 3.514 22.759 -0.4191 -0.2362 0.1073 +48950TIP3 H158457 10.480 3.479 22.776 -0.7144 -0.5848 -1.9351 +48950TIP3 H258458 10.626 3.438 22.768 -0.1678 0.1396 2.2194 +48951TIP3 OH258459 4.937 2.726 21.546 0.2485 -0.0267 -1.2063 +48951TIP3 H158460 4.859 2.738 21.491 -0.2614 -1.7175 -0.9013 +48951TIP3 H258461 5.007 2.705 21.484 0.1030 -0.1020 -1.3438 +48952TIP3 OH258462 8.745 0.778 19.401 -0.6259 -0.1914 -0.3960 +48952TIP3 H158463 8.773 0.690 19.376 -0.7349 -0.7390 1.2491 +48952TIP3 H258464 8.654 0.785 19.372 -0.3990 -0.3538 -1.1466 +48953TIP3 OH258465 6.301 0.389 21.696 0.1854 -0.5700 -0.4647 +48953TIP3 H158466 6.318 0.300 21.729 1.7181 0.1907 0.9623 +48953TIP3 H258467 6.207 0.403 21.712 -0.5586 -2.5773 -2.5177 +48954TIP3 OH258468 0.658 10.665 23.146 -0.0062 0.6097 -0.3708 +48954TIP3 H158469 0.733 10.720 23.166 0.3905 -0.3915 1.0521 +48954TIP3 H258470 0.659 10.656 23.050 2.8111 -0.8626 -0.3032 +48955TIP3 OH258471 10.077 9.881 21.925 -0.0056 0.6577 0.0178 +48955TIP3 H158472 10.149 9.819 21.914 0.8663 1.5113 0.7915 +48955TIP3 H258473 10.070 9.923 21.839 -0.8915 -0.7703 -0.6535 +48956TIP3 OH258474 1.726 10.715 0.557 0.2934 0.1231 0.6542 +48956TIP3 H158475 1.685 10.651 0.616 2.1956 0.2614 2.2263 +48956TIP3 H258476 1.809 10.674 0.532 -0.0899 0.4430 -1.3215 +48957TIP3 OH258477 0.492 0.117 22.265 -0.0571 0.2683 0.1108 +48957TIP3 H158478 0.479 0.199 22.313 -0.6243 -0.6780 1.6423 +48957TIP3 H258479 0.416 0.110 22.207 -0.0847 0.7452 0.0893 +48958TIP3 OH258480 1.805 4.274 2.517 -0.0046 -0.5575 0.2138 +48958TIP3 H158481 1.769 4.244 2.434 -0.3154 -0.1533 0.1971 +48958TIP3 H258482 1.791 4.369 2.516 1.4513 -0.3298 0.0245 +48959TIP3 OH258483 8.579 11.483 3.235 0.3289 -0.2178 -0.2649 +48959TIP3 H158484 8.515 11.476 3.164 -0.5501 -0.2790 0.5322 +48959TIP3 H258485 8.607 11.575 3.232 1.7859 -0.6502 -1.9420 +48960TIP3 OH258486 0.901 6.193 2.968 -0.0040 -0.4129 0.4404 +48960TIP3 H158487 0.936 6.267 3.017 -0.6803 -0.4069 0.9252 +48960TIP3 H258488 0.979 6.149 2.933 0.4738 -0.1591 1.1453 +48961TIP3 OH258489 11.319 9.455 22.274 -0.2263 0.3768 -0.3952 +48961TIP3 H158490 11.323 9.406 22.191 0.6212 0.9158 -0.6853 +48961TIP3 H258491 11.288 9.542 22.249 0.4418 0.6733 -0.2208 +48962TIP3 OH258492 9.602 10.670 2.603 -0.0220 -0.1136 -0.3420 +48962TIP3 H158493 9.596 10.751 2.552 0.9924 0.5165 0.4863 +48962TIP3 H258494 9.595 10.600 2.538 0.9227 0.6625 -1.3220 +48963TIP3 OH258495 3.049 8.149 0.869 0.0829 -0.0066 0.1969 +48963TIP3 H158496 2.963 8.115 0.891 0.1210 -1.3302 -1.5063 +48963TIP3 H258497 3.097 8.147 0.952 -1.4171 0.5352 1.1229 +48964TIP3 OH258498 2.593 7.485 21.431 0.4206 -0.1410 0.0532 +48964TIP3 H158499 2.528 7.512 21.496 -0.3184 -2.0591 0.1814 +48964TIP3 H258500 2.643 7.564 21.413 0.3099 0.5767 2.5396 +48965TIP3 OH258501 6.009 5.452 2.671 -0.0532 0.1761 0.7984 +48965TIP3 H158502 6.012 5.513 2.744 3.6064 0.0289 0.9682 +48965TIP3 H258503 5.973 5.503 2.598 -0.3186 1.4552 1.7938 +48966TIP3 OH258504 10.387 4.638 20.441 -0.1637 -0.0096 0.3413 +48966TIP3 H158505 10.305 4.687 20.448 -0.6879 -0.9398 1.0061 +48966TIP3 H258506 10.395 4.593 20.525 1.0191 0.0416 0.2640 +48967TIP3 OH258507 -0.011 11.263 1.735 0.2594 0.3866 0.3887 +48967TIP3 H158508 0.081 11.238 1.732 -0.1563 -2.1972 3.3521 +48967TIP3 H258509 -0.044 11.244 1.647 2.3597 0.7614 -0.5395 +48968TIP3 OH258510 7.976 3.503 2.324 0.1479 0.1461 0.0201 +48968TIP3 H158511 7.930 3.577 2.364 1.8449 1.3066 -0.0398 +48968TIP3 H258512 7.949 3.427 2.376 -0.1389 1.1225 1.3635 +48969TIP3 OH258513 0.684 3.439 21.107 0.5849 0.2950 -0.1111 +48969TIP3 H158514 0.647 3.371 21.163 0.5744 1.5041 1.4118 +48969TIP3 H258515 0.723 3.502 21.168 0.6234 1.6450 -1.4659 +48970TIP3 OH258516 5.931 11.405 3.531 0.2451 -0.2511 -0.1798 +48970TIP3 H158517 5.984 11.429 3.455 -0.2481 1.7137 0.0378 +48970TIP3 H258518 5.842 11.401 3.498 0.0772 0.2324 0.1915 +48971TIP3 OH258519 0.618 7.728 21.878 0.4033 0.4874 -0.3429 +48971TIP3 H158520 0.575 7.768 21.953 1.8048 -0.7879 1.2348 +48971TIP3 H258521 0.562 7.654 21.855 0.7781 -0.0984 0.5470 +48972TIP3 OH258522 10.668 11.034 1.330 -0.3050 -0.4785 0.3576 +48972TIP3 H158523 10.682 10.939 1.333 -0.7865 -0.5398 0.8532 +48972TIP3 H258524 10.751 11.069 1.297 0.5703 -0.9236 1.9786 +48973TIP3 OH258525 0.139 9.151 19.369 -0.0270 0.0630 0.1204 +48973TIP3 H158526 0.178 9.081 19.316 4.1101 1.6560 0.6358 +48973TIP3 H258527 0.066 9.183 19.316 1.2163 -1.2251 -2.6040 +48974TIP3 OH258528 4.831 5.993 1.232 -0.0414 -0.6947 0.1249 +48974TIP3 H158529 4.802 6.069 1.181 0.1688 -0.5088 0.2768 +48974TIP3 H258530 4.926 5.994 1.224 0.0625 -0.1607 1.2159 +48975TIP3 OH258531 7.534 4.937 21.881 0.2543 -0.6267 0.0309 +48975TIP3 H158532 7.453 4.988 21.890 -0.0384 -1.3160 1.8364 +48975TIP3 H258533 7.579 4.976 21.806 -1.3130 0.3820 -0.4330 +48976TIP3 OH258534 11.138 6.657 23.220 -0.9962 -0.1160 0.2172 +48976TIP3 H158535 11.117 6.714 23.146 -1.1431 -1.6538 -0.9763 +48976TIP3 H258536 11.177 6.715 23.285 0.0435 1.1319 -1.4482 +48977TIP3 OH258537 10.681 8.175 1.807 0.1866 0.2212 -0.0043 +48977TIP3 H158538 10.728 8.092 1.795 -0.6907 -0.0078 -2.1907 +48977TIP3 H258539 10.750 8.241 1.813 0.8529 -0.4987 0.4580 +48978TIP3 OH258540 10.276 5.751 3.270 -0.4901 0.2526 0.1708 +48978TIP3 H158541 10.244 5.663 3.290 -2.7594 0.9495 -0.1283 +48978TIP3 H258542 10.320 5.742 3.186 0.5836 -0.8422 0.8160 +48979TIP3 OH258543 1.096 0.210 20.686 0.1016 0.1962 -0.2458 +48979TIP3 H158544 1.021 0.157 20.661 1.1632 -2.1710 1.1974 +48979TIP3 H258545 1.115 0.263 20.609 -1.6571 -0.7946 -1.4275 +48980TIP3 OH258546 3.955 1.435 20.606 0.1947 -0.2534 0.1565 +48980TIP3 H158547 3.922 1.516 20.566 -1.9309 -1.1873 -0.1073 +48980TIP3 H258548 3.939 1.446 20.700 -1.7995 -1.0225 -0.0380 +48981TIP3 OH258549 6.565 9.652 22.211 -0.2880 -1.0147 0.5561 +48981TIP3 H158550 6.499 9.713 22.177 0.4629 0.0746 1.0207 +48981TIP3 H258551 6.577 9.588 22.140 -3.1745 -2.3817 1.1303 +48982TIP3 OH258552 6.840 11.069 3.566 0.1781 -0.4409 -0.1402 +48982TIP3 H158553 6.925 11.029 3.544 0.0811 -0.2328 -0.9138 +48982TIP3 H258554 6.784 11.049 3.491 0.5250 2.3285 -1.2506 +48983TIP3 OH258555 10.352 8.804 21.912 0.7874 0.1585 0.3494 +48983TIP3 H158556 10.393 8.789 21.827 -1.4534 0.8493 -0.9479 +48983TIP3 H258557 10.346 8.900 21.919 -1.3870 0.1038 0.0032 +48984TIP3 OH258558 2.813 6.986 20.026 0.4245 -0.6064 0.1534 +48984TIP3 H158559 2.866 6.909 20.047 0.2529 -0.5821 0.6797 +48984TIP3 H258560 2.877 7.053 20.003 0.6279 -0.5242 0.9603 +48985TIP3 OH258561 7.968 8.568 20.052 0.3557 -0.0471 -0.0900 +48985TIP3 H158562 7.905 8.635 20.025 -0.0706 -0.5945 -0.4838 +48985TIP3 H258563 8.010 8.604 20.130 0.0668 0.6346 -0.2427 +48986TIP3 OH258564 0.401 4.450 22.870 0.2300 -0.2253 -0.0033 +48986TIP3 H158565 0.450 4.485 22.796 0.2591 -0.4154 -0.0769 +48986TIP3 H258566 0.425 4.357 22.872 -1.1478 -0.6385 -0.8697 +48987TIP3 OH258567 2.894 4.595 21.729 0.3773 -0.3577 0.1840 +48987TIP3 H158568 2.920 4.537 21.801 0.0215 -1.0010 -0.1910 +48987TIP3 H258569 2.798 4.590 21.728 0.3670 -0.0989 -0.1209 +48988TIP3 OH258570 7.829 9.496 22.540 0.3387 -0.4016 0.5821 +48988TIP3 H158571 7.848 9.421 22.597 -0.4660 -1.7041 -0.7695 +48988TIP3 H258572 7.760 9.544 22.585 0.3792 -0.8579 1.1428 +48989TIP3 OH258573 4.419 6.684 4.535 0.4805 -0.4797 0.0291 +48989TIP3 H158574 4.386 6.746 4.470 -0.8831 -0.4448 0.7339 +48989TIP3 H258575 4.400 6.726 4.619 3.7958 0.3211 0.5198 +48990TIP3 OH258576 4.670 7.567 20.959 -0.5868 -0.5667 0.0205 +48990TIP3 H158577 4.681 7.536 20.869 1.1894 0.5781 -0.2029 +48990TIP3 H258578 4.669 7.662 20.952 -0.0583 -0.4474 1.2317 +48991TIP3 OH258579 8.263 2.497 23.562 0.4562 0.0468 -0.0777 +48991TIP3 H158580 8.268 2.402 23.569 0.8704 -0.0939 -1.8605 +48991TIP3 H258581 8.353 2.525 23.550 0.2002 0.5059 -1.0528 +48992TIP3 OH258582 10.179 2.576 1.044 0.0259 -0.4770 0.2780 +48992TIP3 H158583 10.190 2.508 0.978 0.7645 -0.7420 0.6534 +48992TIP3 H258584 10.102 2.549 1.093 -1.5085 0.5742 -1.4490 +48993TIP3 OH258585 2.717 7.509 23.050 0.0314 -0.2789 -0.0880 +48993TIP3 H158586 2.809 7.487 23.066 0.7437 2.0284 -0.6833 +48993TIP3 H258587 2.715 7.604 23.050 -2.1566 -0.2689 -1.3587 +48994TIP3 OH258588 11.415 6.973 22.207 0.0371 -0.0752 0.2827 +48994TIP3 H158589 11.459 6.921 22.140 -0.7180 -1.2440 0.6466 +48994TIP3 H258590 11.478 7.040 22.231 -0.1871 1.2998 -2.5847 +48995TIP3 OH258591 3.974 4.858 21.615 0.5308 0.1286 -0.1249 +48995TIP3 H158592 4.054 4.893 21.654 0.4402 1.3166 -0.9426 +48995TIP3 H258593 3.993 4.855 21.521 -0.5184 0.8309 -0.3704 +48996TIP3 OH258594 9.948 3.543 20.856 0.3877 0.4286 0.5849 +48996TIP3 H158595 9.874 3.565 20.912 0.6623 -1.3752 1.7226 +48996TIP3 H258596 9.925 3.581 20.771 -1.5252 0.5158 1.0860 +48997TIP3 OH258597 9.926 7.104 2.451 -0.2464 1.2557 -0.7784 +48997TIP3 H158598 9.856 7.167 2.462 -1.7592 -0.1997 -1.5174 +48997TIP3 H258599 10.000 7.141 2.497 -1.2024 3.3254 -0.8107 +48998TIP3 OH258600 0.528 5.190 20.446 0.0322 -0.8016 -0.0639 +48998TIP3 H158601 0.601 5.189 20.385 0.9270 0.7501 0.9177 +48998TIP3 H258602 0.463 5.248 20.406 0.5836 0.1497 0.3969 +48999TIP3 OH258603 9.515 1.953 20.876 -0.5037 -0.3984 0.0858 +48999TIP3 H158604 9.484 2.012 20.945 -0.8509 -1.7682 1.1382 +48999TIP3 H258605 9.483 1.867 20.901 0.8066 -1.2177 -0.8883 +49000TIP3 OH258606 10.806 9.122 1.079 -0.0378 -0.2220 -0.3416 +49000TIP3 H158607 10.860 9.123 1.000 -1.6564 0.8646 -1.5008 +49000TIP3 H258608 10.835 9.199 1.128 1.8898 -1.6155 0.8668 +49001TIP3 OH258609 4.058 2.648 2.886 0.1096 1.0664 -0.4809 +49001TIP3 H158610 4.066 2.663 2.981 2.2271 0.8502 -0.5896 +49001TIP3 H258611 4.141 2.678 2.850 -0.0478 -0.3100 -2.0988 +49002TIP3 OH258612 4.950 5.055 4.211 0.0073 -0.6618 0.0920 +49002TIP3 H158613 4.888 5.112 4.256 0.5746 0.5339 -0.5829 +49002TIP3 H258614 5.036 5.087 4.239 0.3460 -0.7846 -0.7900 +49003TIP3 OH258615 6.481 10.445 1.551 -0.3822 -0.1195 -0.0494 +49003TIP3 H158616 6.439 10.481 1.630 0.7167 1.1711 -0.0200 +49003TIP3 H258617 6.561 10.496 1.541 1.0252 -2.2747 -0.3207 +49004TIP3 OH258618 9.838 5.896 21.689 -0.4911 0.1015 -0.1635 +49004TIP3 H158619 9.786 5.963 21.733 -2.8314 -0.2708 -2.1535 +49004TIP3 H258620 9.868 5.939 21.609 2.3778 0.2935 0.8970 +49005TIP3 OH258621 9.950 8.410 0.092 0.4332 0.1972 0.2067 +49005TIP3 H158622 9.990 8.496 0.077 0.2059 0.2159 -0.3221 +49005TIP3 H258623 10.024 8.353 0.113 0.5853 0.5195 0.5638 +49006TIP3 OH258624 8.742 9.346 23.189 0.0700 -0.3796 -0.1165 +49006TIP3 H158625 8.781 9.364 23.103 -0.8093 -1.6398 -0.8277 +49006TIP3 H258626 8.817 9.342 23.249 0.6152 1.4759 -0.6247 +49007TIP3 OH258627 3.924 4.427 18.830 0.2856 0.6124 -0.0438 +49007TIP3 H158628 3.966 4.341 18.824 0.2953 0.6409 -0.4079 +49007TIP3 H258629 3.832 4.407 18.847 -0.2683 0.4228 -2.8421 +49008TIP3 OH258630 3.236 1.147 3.535 -0.0424 0.0615 -0.2166 +49008TIP3 H158631 3.324 1.124 3.506 0.2695 -0.1202 0.8323 +49008TIP3 H258632 3.231 1.241 3.521 1.1975 0.4964 1.8852 +49009TIP3 OH258633 3.239 5.038 22.422 0.1542 0.4961 -0.5868 +49009TIP3 H158634 3.278 4.954 22.446 1.1481 1.2643 0.5919 +49009TIP3 H258635 3.175 5.056 22.491 -2.2006 -0.6109 -2.3431 +49010TIP3 OH258636 2.518 11.324 1.857 -0.3497 -0.7228 0.0258 +49010TIP3 H158637 2.588 11.385 1.835 -1.1406 0.8121 1.5157 +49010TIP3 H258638 2.443 11.353 1.804 -0.6298 -0.6139 0.4767 +49011TIP3 OH258639 1.673 3.347 21.639 0.0449 -0.1040 0.4980 +49011TIP3 H158640 1.765 3.341 21.665 0.5714 0.5868 -1.0589 +49011TIP3 H258641 1.673 3.325 21.546 -0.6478 4.0241 -0.6941 +49012TIP3 OH258642 4.685 2.759 21.773 0.0171 -0.4833 -0.0006 +49012TIP3 H158643 4.681 2.777 21.679 -1.1258 -1.5062 -0.1770 +49012TIP3 H258644 4.754 2.817 21.806 0.9842 -0.6671 -1.5929 +49013TIP3 OH258645 6.106 8.326 3.500 0.0072 0.2661 0.3255 +49013TIP3 H158646 6.142 8.392 3.440 -1.3697 -0.5646 -1.5163 +49013TIP3 H258647 6.020 8.304 3.463 -0.0701 -1.7305 1.5323 +49014TIP3 OH258648 11.235 3.419 1.876 0.2571 0.6784 0.2948 +49014TIP3 H158649 11.216 3.472 1.799 0.3509 0.6095 0.2232 +49014TIP3 H258650 11.155 3.423 1.929 -0.3917 -0.5576 -0.5504 +49015TIP3 OH258651 11.156 4.338 1.103 -0.6181 0.0179 0.3832 +49015TIP3 H158652 11.171 4.362 1.012 -1.6265 -0.3641 0.1012 +49015TIP3 H258653 11.061 4.341 1.114 -0.5877 -0.9947 1.1150 +49016TIP3 OH258654 11.359 3.828 1.338 -0.2086 0.3698 -0.0369 +49016TIP3 H158655 11.432 3.832 1.276 0.8330 1.1719 1.1730 +49016TIP3 H258656 11.355 3.916 1.376 -0.5003 -0.2194 1.3753 +49017TIP3 OH258657 1.190 2.542 2.958 0.1137 0.1351 -0.1007 +49017TIP3 H158658 1.228 2.630 2.961 -1.6794 0.9639 -0.6316 +49017TIP3 H258659 1.265 2.485 2.943 1.0992 1.8032 -2.2002 +49018TIP3 OH258660 10.924 5.490 22.967 0.3360 -0.5841 -0.1301 +49018TIP3 H158661 10.928 5.473 22.873 1.0486 -0.9593 -0.0351 +49018TIP3 H258662 11.015 5.501 22.994 0.0636 0.6629 0.3218 +49019TIP3 OH258663 7.167 1.484 0.086 0.1464 0.1367 -0.2323 +49019TIP3 H158664 7.251 1.442 0.103 1.2343 1.4250 -2.1036 +49019TIP3 H258665 7.102 1.416 0.106 1.7502 -2.0352 -1.8443 +49020TIP3 OH258666 3.437 0.741 2.673 -0.0390 -0.2481 0.0509 +49020TIP3 H158667 3.367 0.735 2.608 -1.0586 0.0536 1.0820 +49020TIP3 H258668 3.433 0.657 2.720 0.3388 -0.2523 0.0794 +49021TIP3 OH258669 1.469 3.400 2.017 0.0309 -0.1925 0.1215 +49021TIP3 H158670 1.502 3.462 1.952 -0.8945 0.3644 0.1752 +49021TIP3 H258671 1.374 3.409 2.014 -0.0519 -0.4704 1.2272 +49022TIP3 OH258672 4.833 6.256 0.867 0.2866 -0.1712 -0.4571 +49022TIP3 H158673 4.779 6.310 0.810 0.4773 -0.1319 -0.6031 +49022TIP3 H258674 4.777 6.236 0.942 0.9170 2.1639 0.7414 +49023TIP3 OH258675 2.139 3.772 1.317 0.6842 0.6552 -0.1895 +49023TIP3 H158676 2.228 3.801 1.298 0.6619 -0.5666 -2.4796 +49023TIP3 H258677 2.097 3.849 1.355 2.0384 2.0532 -1.3659 +49024TIP3 OH258678 1.137 6.100 0.295 -0.3924 0.1749 -0.4425 +49024TIP3 H158679 1.224 6.137 0.281 -0.8098 1.0476 -0.8159 +49024TIP3 H258680 1.137 6.072 0.387 0.3433 0.0010 -0.4945 +49025TIP3 OH258681 10.276 6.204 0.534 -0.4178 0.4667 -0.2609 +49025TIP3 H158682 10.202 6.265 0.527 -0.4923 0.7878 2.4898 +49025TIP3 H258683 10.352 6.261 0.547 0.0651 0.0609 -1.1967 +49026TIP3 OH258684 9.872 0.521 2.146 0.3766 0.1320 0.4081 +49026TIP3 H158685 9.882 0.501 2.239 2.1356 1.1449 0.4815 +49026TIP3 H258686 9.833 0.442 2.108 0.6040 -0.6895 1.8256 +49027TIP3 OH258687 7.736 6.257 22.784 0.0125 -0.0042 0.0500 +49027TIP3 H158688 7.645 6.286 22.795 -0.0292 0.0098 -0.3171 +49027TIP3 H258689 7.753 6.269 22.690 0.7420 1.0082 0.3004 +49028TIP3 OH258690 9.775 7.818 22.849 -0.1679 0.4271 -0.0636 +49028TIP3 H158691 9.761 7.727 22.873 0.4071 0.1929 -0.5880 +49028TIP3 H258692 9.814 7.815 22.761 0.6059 1.1405 0.2398 +49029TIP3 OH258693 9.043 2.761 4.378 0.6101 -0.1296 0.4885 +49029TIP3 H158694 9.043 2.817 4.301 -0.0875 -1.1052 -0.2504 +49029TIP3 H258695 8.996 2.682 4.351 2.1516 -1.3905 1.2701 +49030TIP3 OH258696 6.162 10.261 3.107 0.1080 -0.4624 0.3679 +49030TIP3 H158697 6.168 10.214 3.024 0.1064 0.3027 -0.0762 +49030TIP3 H258698 6.246 10.305 3.116 0.2976 -0.9487 1.0311 +49031TIP3 OH258699 0.527 8.251 19.598 -0.6137 -0.5242 0.3674 +49031TIP3 H158700 0.504 8.284 19.511 -0.2998 2.4665 1.2998 +49031TIP3 H258701 0.446 8.216 19.634 -1.0746 -0.4343 -0.5749 +49032TIP3 OH258702 9.101 9.787 2.331 0.5404 -0.1508 0.0506 +49032TIP3 H158703 9.008 9.809 2.332 0.5778 0.0123 1.1642 +49032TIP3 H258704 9.146 9.869 2.352 0.9398 -0.2388 -0.4297 +49033TIP3 OH258705 2.882 5.866 19.070 0.4478 -0.0484 0.4910 +49033TIP3 H158706 2.915 5.953 19.091 -1.4653 0.6351 0.8239 +49033TIP3 H258707 2.815 5.881 19.004 0.0504 -1.2651 0.5949 +49034TIP3 OH258708 0.354 1.358 3.773 0.2548 0.5250 -0.1555 +49034TIP3 H158709 0.409 1.281 3.788 -0.6251 0.0427 0.7283 +49034TIP3 H258710 0.367 1.413 3.851 -1.1311 -0.0001 0.4908 +49035TIP3 OH258711 1.854 0.135 21.763 0.5258 -0.5473 -0.6860 +49035TIP3 H158712 1.887 0.057 21.717 0.1736 -1.7087 0.9429 +49035TIP3 H258713 1.761 0.139 21.740 0.4105 -0.9731 -0.3214 +49036TIP3 OH258714 10.204 8.434 21.329 0.3292 -0.1144 -0.2048 +49036TIP3 H158715 10.177 8.422 21.238 -1.2169 2.3810 -0.1619 +49036TIP3 H258716 10.179 8.353 21.373 1.6804 -1.6150 -2.0862 +49037TIP3 OH258717 5.582 9.539 1.727 0.0037 -0.4216 0.2910 +49037TIP3 H158718 5.494 9.569 1.750 -0.1983 0.9495 -2.0032 +49037TIP3 H258719 5.571 9.445 1.711 -0.7270 -0.5385 1.3424 +49038TIP3 OH258720 1.823 8.461 20.756 0.1786 0.0515 0.0440 +49038TIP3 H158721 1.785 8.411 20.684 -0.6293 -1.2010 1.3014 +49038TIP3 H258722 1.916 8.438 20.755 0.1211 -0.1674 -0.4259 +49039TIP3 OH258723 6.354 7.060 2.246 0.1467 0.1501 -0.2684 +49039TIP3 H158724 6.286 7.056 2.313 -1.0383 0.3166 -1.4198 +49039TIP3 H258725 6.320 7.120 2.180 2.4724 2.1793 0.2283 +49040TIP3 OH258726 5.942 5.372 19.473 0.5519 0.3703 0.0827 +49040TIP3 H158727 5.977 5.431 19.407 0.5138 -0.6659 -0.9084 +49040TIP3 H258728 5.858 5.342 19.436 0.2804 0.1741 0.8457 +49041TIP3 OH258729 7.074 7.090 0.612 0.2806 -0.3672 0.0187 +49041TIP3 H158730 6.982 7.111 0.596 0.3360 0.3215 0.5729 +49041TIP3 H258731 7.074 7.042 0.695 0.5256 0.6242 0.6101 +49042TIP3 OH258732 0.814 2.231 20.565 -0.2219 0.4992 -0.6111 +49042TIP3 H158733 0.909 2.227 20.552 -0.2263 1.4366 -1.0545 +49042TIP3 H258734 0.798 2.183 20.646 0.4222 -1.1746 -1.4204 +49043TIP3 OH258735 11.322 10.635 21.168 0.1682 -0.2151 0.3152 +49043TIP3 H158736 11.263 10.570 21.205 -0.5990 -0.6102 -1.4715 +49043TIP3 H258737 11.271 10.677 21.098 1.4156 0.6836 -0.1068 +49044TIP3 OH258738 0.862 6.283 20.083 -0.1193 -0.1462 0.4355 +49044TIP3 H158739 0.781 6.285 20.133 -0.8467 -1.6934 -0.6246 +49044TIP3 H258740 0.847 6.218 20.015 0.4516 2.5066 -2.4593 +49045TIP3 OH258741 0.243 10.177 0.394 -0.1385 -0.5518 -0.7769 +49045TIP3 H158742 0.271 10.169 0.485 -0.3540 0.9314 -0.5551 +49045TIP3 H258743 0.272 10.095 0.353 -0.4828 -1.4619 0.7207 +49046TIP3 OH258744 4.365 9.246 1.108 -0.0532 -0.4046 -0.6234 +49046TIP3 H158745 4.350 9.229 1.201 0.0083 -0.1409 -0.5638 +49046TIP3 H258746 4.297 9.197 1.063 -0.4143 -0.1046 -0.4122 +49047TIP3 OH258747 10.973 3.493 2.471 0.2506 -0.5500 -0.2952 +49047TIP3 H158748 10.965 3.410 2.519 -1.0523 0.9197 2.2818 +49047TIP3 H258749 11.032 3.546 2.525 -1.4048 1.2568 -0.1529 +49048TIP3 OH258750 8.285 11.633 0.163 0.4815 -0.0488 0.2665 +49048TIP3 H158751 8.259 11.725 0.158 -0.6382 -0.3843 -0.2624 +49048TIP3 H258752 8.327 11.625 0.249 1.5324 1.1783 -0.0940 +49049TIP3 OH258753 11.536 8.541 3.016 0.5116 0.3871 0.1321 +49049TIP3 H158754 11.498 8.592 2.944 -2.4723 -2.1786 -0.3177 +49049TIP3 H258755 11.461 8.516 3.069 2.0237 -2.1493 1.2039 +49050TIP3 OH258756 6.035 11.472 3.770 -0.5407 -0.7206 -0.1644 +49050TIP3 H158757 6.000 11.434 3.689 -0.5939 -0.1413 -0.4208 +49050TIP3 H258758 6.112 11.419 3.790 1.5906 1.1605 -2.5278 +49051TIP3 OH258759 9.415 1.601 2.174 0.2362 0.3778 -0.0322 +49051TIP3 H158760 9.381 1.615 2.262 -0.0629 -0.2970 -0.0399 +49051TIP3 H258761 9.439 1.508 2.171 0.8309 0.5360 -0.4585 +49052TIP3 OH258762 2.941 8.792 1.579 0.5139 0.1952 0.0509 +49052TIP3 H158763 2.910 8.748 1.500 0.7108 -1.1238 0.6765 +49052TIP3 H258764 3.034 8.771 1.584 0.7163 1.0555 0.1504 +49053TIP3 OH258765 9.399 4.497 1.176 -0.5960 0.0863 0.3336 +49053TIP3 H158766 9.311 4.509 1.140 -0.9246 -0.2492 0.9993 +49053TIP3 H258767 9.423 4.408 1.153 -0.7645 -0.0934 0.8437 +49054TIP3 OH258768 6.306 1.710 19.534 -0.1031 -0.6341 -0.5816 +49054TIP3 H158769 6.327 1.761 19.612 0.6618 0.8210 -1.7062 +49054TIP3 H258770 6.382 1.654 19.520 -0.6034 -1.5415 0.1787 +49055TIP3 OH258771 11.465 11.428 1.437 0.7510 0.6127 0.3281 +49055TIP3 H158772 11.441 11.368 1.365 1.0254 0.2620 0.5288 +49055TIP3 H258773 11.420 11.392 1.513 -0.8502 1.8819 0.0323 +49056TIP3 OH258774 8.941 6.524 21.431 0.1236 -0.2190 -0.1482 +49056TIP3 H158775 9.011 6.586 21.411 -0.1179 0.9083 2.1332 +49056TIP3 H258776 8.946 6.512 21.526 -0.6103 -2.8294 -0.3653 +49057TIP3 OH258777 5.074 6.027 23.083 -0.1567 -0.4011 -0.5937 +49057TIP3 H158778 4.996 5.990 23.043 -0.8632 -1.1329 1.3504 +49057TIP3 H258779 5.041 6.096 23.141 0.8109 0.4703 -1.0391 +49058TIP3 OH258780 0.476 3.320 20.906 0.0914 -0.2769 0.3322 +49058TIP3 H158781 0.514 3.390 20.959 0.7633 0.1238 -0.6489 +49058TIP3 H258782 0.548 3.288 20.853 -0.9687 0.7294 -1.8377 +49059TIP3 OH258783 3.150 5.536 1.950 -0.1145 -0.2065 0.3793 +49059TIP3 H158784 3.211 5.489 2.007 -1.4982 -0.3310 1.8223 +49059TIP3 H258785 3.194 5.618 1.929 1.5760 -1.3200 -0.6997 +49060TIP3 OH258786 2.472 2.467 0.416 0.3915 -0.2982 -0.1984 +49060TIP3 H158787 2.421 2.401 0.370 -0.5821 -0.3537 0.9170 +49060TIP3 H258788 2.463 2.444 0.509 3.3089 -0.9468 0.0139 +49061TIP3 OH258789 0.859 1.360 3.699 0.3717 0.0591 -0.2654 +49061TIP3 H158790 0.835 1.388 3.788 -1.5147 0.7332 -0.9297 +49061TIP3 H258791 0.824 1.271 3.692 3.2823 -1.2868 0.6512 +49062TIP3 OH258792 10.858 7.197 21.902 0.8526 0.2481 0.0209 +49062TIP3 H158793 10.813 7.113 21.897 1.8071 -0.2782 0.0228 +49062TIP3 H258794 10.880 7.207 21.995 -1.5699 1.7858 0.5442 +49063TIP3 OH258795 6.614 1.104 22.579 0.2726 -0.0596 0.2667 +49063TIP3 H158796 6.521 1.121 22.597 -0.1949 -1.6104 -0.5227 +49063TIP3 H258797 6.613 1.043 22.506 1.9500 0.3459 -0.1137 +49064TIP3 OH258798 10.003 7.241 3.600 -0.2990 -0.4055 -1.0479 +49064TIP3 H158799 10.011 7.327 3.641 -2.4262 -0.4309 -0.4577 +49064TIP3 H258800 10.001 7.180 3.673 -0.5682 -0.7874 -1.3696 +49065TIP3 OH258801 4.189 6.891 22.223 0.1885 0.1132 0.2517 +49065TIP3 H158802 4.228 6.816 22.267 0.2451 1.0249 1.8306 +49065TIP3 H258803 4.097 6.890 22.251 -0.4856 -0.7800 -1.7371 +49066TIP3 OH258804 6.376 7.707 22.203 0.4809 0.8502 -0.4544 +49066TIP3 H158805 6.363 7.788 22.251 3.8934 2.1669 -1.4403 +49066TIP3 H258806 6.291 7.664 22.205 -1.0725 3.6773 1.4518 +49067TIP3 OH258807 9.232 1.562 0.774 0.3111 0.8611 -0.1702 +49067TIP3 H158808 9.194 1.630 0.829 2.2937 2.6556 -0.8866 +49067TIP3 H258809 9.310 1.602 0.736 0.9423 -1.4570 -1.5457 +49068TIP3 OH258810 5.798 11.232 22.353 -0.2805 -0.5795 0.1027 +49068TIP3 H158811 5.744 11.290 22.299 -0.7010 -2.6589 -1.8697 +49068TIP3 H258812 5.736 11.182 22.405 -0.1119 -1.1508 -0.2358 +49069TIP3 OH258813 4.436 10.468 0.678 0.3455 -0.0699 0.1064 +49069TIP3 H158814 4.446 10.544 0.621 0.2782 -0.2561 -0.1559 +49069TIP3 H258815 4.345 10.471 0.707 0.8644 1.1185 1.7738 +49070TIP3 OH258816 4.517 6.306 3.631 -0.2383 0.2570 -0.3836 +49070TIP3 H158817 4.560 6.301 3.717 0.6836 -0.0818 -0.8394 +49070TIP3 H258818 4.428 6.276 3.647 -1.1763 3.4220 1.0991 +49071TIP3 OH258819 0.928 7.283 20.612 -0.3882 0.3312 -0.0659 +49071TIP3 H158820 0.917 7.263 20.519 2.6528 -4.0990 0.2274 +49071TIP3 H258821 1.015 7.324 20.617 -0.8414 1.2408 0.8332 +49072TIP3 OH258822 8.434 6.585 20.788 0.0893 0.2411 -0.0975 +49072TIP3 H158823 8.409 6.677 20.776 -0.9240 -0.0957 -0.6497 +49072TIP3 H258824 8.476 6.561 20.705 0.0355 0.0965 -0.0817 +49073TIP3 OH258825 5.312 8.263 3.958 0.5224 0.4335 0.4161 +49073TIP3 H158826 5.358 8.331 3.909 2.3470 -1.5960 -0.8404 +49073TIP3 H258827 5.326 8.286 4.050 4.3827 -0.1674 0.1257 +49074TIP3 OH258828 0.215 7.836 1.224 0.1792 -0.9430 -0.1593 +49074TIP3 H158829 0.130 7.852 1.182 1.6305 0.3188 -2.8949 +49074TIP3 H258830 0.231 7.742 1.210 -1.1972 -1.4803 1.4496 +49075TIP3 OH258831 2.456 3.833 22.855 -0.0860 0.1783 -0.4984 +49075TIP3 H158832 2.400 3.902 22.818 -0.7833 1.5442 2.7877 +49075TIP3 H258833 2.540 3.876 22.869 -0.4733 0.3704 1.4113 +49076TIP3 OH258834 3.579 10.891 1.761 0.3212 0.0544 -0.0450 +49076TIP3 H158835 3.537 10.854 1.683 2.5687 -1.2283 -0.7413 +49076TIP3 H258836 3.654 10.939 1.727 0.4031 0.9104 1.2578 +49077TIP3 OH258837 7.756 8.627 0.732 -0.3385 0.7599 0.3485 +49077TIP3 H158838 7.750 8.715 0.769 0.3244 1.8053 -1.8832 +49077TIP3 H258839 7.795 8.639 0.646 1.1797 -1.8945 0.5384 +49078TIP3 OH258840 0.360 9.259 2.908 0.6590 0.1172 0.3212 +49078TIP3 H158841 0.386 9.329 2.968 0.2225 0.1953 0.4238 +49078TIP3 H258842 0.394 9.286 2.823 -1.9932 1.9784 -0.2912 +49079TIP3 OH258843 10.960 2.520 22.431 0.6584 -0.2025 0.9570 +49079TIP3 H158844 10.939 2.571 22.509 0.2875 0.7009 0.2892 +49079TIP3 H258845 10.875 2.504 22.390 0.4258 -3.5824 2.4272 +49080TIP3 OH258846 11.684 10.891 1.226 -0.3266 0.3829 -0.4817 +49080TIP3 H158847 11.632 10.968 1.205 -0.3668 0.0466 -1.7176 +49080TIP3 H258848 11.633 10.818 1.193 0.0777 -0.1091 -0.0292 +49081TIP3 OH258849 10.287 9.788 0.015 0.2691 -0.6059 0.3986 +49081TIP3 H158850 10.332 9.730 -0.046 0.6149 0.0507 0.0179 +49081TIP3 H258851 10.354 9.849 0.044 -0.5816 1.1502 -1.1084 +49082TIP3 OH258852 7.487 8.120 20.322 0.3985 0.1164 0.4244 +49082TIP3 H158853 7.571 8.161 20.301 0.4187 -0.1742 -0.0556 +49082TIP3 H258854 7.434 8.191 20.358 0.3425 0.6280 -0.6484 +49083TIP3 OH258855 6.801 6.628 4.546 -0.8068 -0.8222 0.4896 +49083TIP3 H158856 6.814 6.671 4.631 -0.0841 -0.7939 0.3678 +49083TIP3 H258857 6.875 6.568 4.538 1.3930 1.8592 -1.7879 +49084TIP3 OH258858 9.255 8.590 22.124 0.2322 0.2747 0.3421 +49084TIP3 H158859 9.173 8.615 22.081 -1.2239 0.8798 3.2250 +49084TIP3 H258860 9.244 8.498 22.146 0.2871 0.3750 0.8015 +49085TIP3 OH258861 9.892 7.617 -0.006 -0.5381 0.1762 -0.0391 +49085TIP3 H158862 9.810 7.664 0.010 0.1461 0.8748 1.6726 +49085TIP3 H258863 9.935 7.615 0.080 1.8697 1.0276 -1.1614 +49086TIP3 OH258864 3.066 9.546 0.219 0.1903 -0.0457 -0.3168 +49086TIP3 H158865 3.070 9.455 0.189 -0.0978 -0.5404 1.0357 +49086TIP3 H258866 3.085 9.541 0.313 0.3892 1.3247 -0.2579 +49087TIP3 OH258867 8.299 8.346 20.721 -0.7246 0.5396 -0.3049 +49087TIP3 H158868 8.375 8.367 20.667 -0.5811 -0.5825 -0.5621 +49087TIP3 H258869 8.287 8.422 20.777 0.0338 1.1036 -0.8958 +49088TIP3 OH258870 10.872 7.729 3.688 -0.3860 -0.3067 0.1411 +49088TIP3 H158871 10.878 7.669 3.762 1.2453 -1.0920 -0.5502 +49088TIP3 H258872 10.936 7.798 3.708 -1.2174 0.4473 0.2630 +49089TIP3 OH258873 0.332 4.208 20.845 0.2310 0.3421 -0.2220 +49089TIP3 H158874 0.274 4.206 20.769 0.0322 -0.9185 -0.0572 +49089TIP3 H258875 0.279 4.174 20.917 0.0860 2.5109 0.7530 +49090TIP3 OH258876 4.470 8.205 20.029 -1.2995 -0.3573 -0.0705 +49090TIP3 H158877 4.531 8.197 20.104 -0.6534 0.2575 -0.5158 +49090TIP3 H258878 4.459 8.116 19.998 -2.1823 -0.7212 1.2299 +49091TIP3 OH258879 3.000 5.317 22.555 -0.0381 0.2881 0.5626 +49091TIP3 H158880 3.045 5.237 22.582 -1.5797 -1.5103 -1.7982 +49091TIP3 H258881 2.913 5.310 22.593 0.2828 1.6538 1.6151 +49092TIP3 OH258882 4.586 4.347 22.832 0.1245 -0.4901 0.5420 +49092TIP3 H158883 4.527 4.353 22.907 -1.0711 1.3894 -0.4868 +49092TIP3 H258884 4.561 4.420 22.775 1.0356 -1.7987 -1.6636 +49093TIP3 OH258885 9.152 6.643 23.560 0.3437 0.8573 -0.4496 +49093TIP3 H158886 9.128 6.561 23.516 -1.3938 1.5439 -0.8376 +49093TIP3 H258887 9.078 6.701 23.545 0.5469 1.7805 1.7320 +49094TIP3 OH258888 5.768 8.841 21.123 0.4823 0.2882 -0.1413 +49094TIP3 H158889 5.748 8.933 21.141 1.0322 0.0736 1.8386 +49094TIP3 H258890 5.820 8.844 21.043 4.3905 2.2836 2.1443 +49095TIP3 OH258891 6.482 8.287 2.484 -0.3573 0.4688 0.7014 +49095TIP3 H158892 6.518 8.368 2.520 0.6420 -0.0546 0.8939 +49095TIP3 H258893 6.454 8.311 2.396 2.5419 0.4022 -0.3509 +49096TIP3 OH258894 0.725 9.848 0.956 -0.3065 -0.6210 0.2184 +49096TIP3 H158895 0.795 9.902 0.919 -1.7525 1.6127 0.5119 +49096TIP3 H258896 0.686 9.805 0.880 0.9828 -1.4322 -0.0091 +49097TIP3 OH258897 8.713 6.745 0.596 0.4606 0.0031 0.5003 +49097TIP3 H158898 8.749 6.698 0.521 -0.2849 -1.3743 0.9680 +49097TIP3 H258899 8.771 6.820 0.607 1.1977 -0.3427 -0.7991 +49098TIP3 OH258900 2.278 9.771 22.577 -0.1697 0.2473 -0.2940 +49098TIP3 H158901 2.297 9.684 22.541 -0.2144 0.5429 -1.0467 +49098TIP3 H258902 2.185 9.785 22.558 -1.4759 -1.3619 3.6981 +49099TIP3 OH258903 6.717 1.865 20.786 -0.3890 0.2645 0.0620 +49099TIP3 H158904 6.755 1.914 20.713 1.4792 -0.2824 0.6161 +49099TIP3 H258905 6.791 1.845 20.843 -1.7688 0.6301 2.1193 +49100TIP3 OH258906 2.118 5.643 20.001 0.0754 0.2141 0.0935 +49100TIP3 H158907 2.149 5.675 19.915 2.0959 -2.3894 -0.2742 +49100TIP3 H258908 2.067 5.565 19.980 0.9442 -0.6905 1.2230 +49101TIP3 OH258909 11.080 3.527 21.044 0.1611 0.2900 -0.4256 +49101TIP3 H158910 11.039 3.610 21.068 0.2149 0.8865 -2.2343 +49101TIP3 H258911 11.097 3.535 20.950 2.1878 -0.8977 -0.2210 +49102TIP3 OH258912 6.205 4.075 4.214 -0.0628 0.0135 0.5891 +49102TIP3 H158913 6.292 4.103 4.242 0.4993 -0.9844 -0.0580 +49102TIP3 H258914 6.161 4.048 4.295 0.8221 -0.9638 0.7766 +49103TIP3 OH258915 10.375 8.629 21.461 0.4786 0.2304 -0.0220 +49103TIP3 H158916 10.319 8.565 21.416 -0.0865 -0.0246 1.0058 +49103TIP3 H258917 10.322 8.709 21.464 0.3524 0.1331 0.5082 +49104TIP3 OH258918 7.517 8.484 21.294 1.0128 -0.2226 0.1046 +49104TIP3 H158919 7.551 8.538 21.222 0.4507 -1.7769 -1.4122 +49104TIP3 H258920 7.523 8.394 21.261 3.7606 -1.4087 3.2469 +49105TIP3 OH258921 4.148 7.874 22.030 -0.3953 0.2671 -0.9120 +49105TIP3 H158922 4.062 7.869 21.987 -0.7808 0.2112 -0.1504 +49105TIP3 H258923 4.140 7.816 22.106 1.2704 -2.0679 -2.3786 +49106TIP3 OH258924 7.263 1.515 21.669 0.1603 0.8364 0.4007 +49106TIP3 H158925 7.287 1.541 21.758 -2.0680 -0.0634 1.3528 +49106TIP3 H258926 7.168 1.527 21.666 -0.2262 -1.7531 -0.9118 +49107TIP3 OH258927 9.779 7.352 22.338 -0.0060 0.1044 -0.0119 +49107TIP3 H158928 9.685 7.336 22.343 -0.1818 1.5076 2.5263 +49107TIP3 H258929 9.816 7.298 22.408 1.1025 -0.3299 -0.8945 +49108TIP3 OH258930 8.379 4.536 1.279 -0.0077 0.1192 -0.3654 +49108TIP3 H158931 8.334 4.531 1.363 1.2375 -1.6073 0.2762 +49108TIP3 H258932 8.443 4.606 1.291 1.0271 -0.9405 0.6337 +49109TIP3 OH258933 8.319 8.272 0.525 0.2179 0.0321 0.2987 +49109TIP3 H158934 8.367 8.285 0.444 -0.2386 -2.4047 -0.4401 +49109TIP3 H258935 8.378 8.305 0.593 0.8761 1.5113 -0.9175 +49110TIP3 OH258936 4.665 5.062 20.793 0.5215 -0.3471 0.0389 +49110TIP3 H158937 4.714 5.129 20.746 -0.3277 -1.5450 -2.8171 +49110TIP3 H258938 4.729 5.021 20.852 1.2616 2.2517 1.1705 +49111TIP3 OH258939 8.704 6.217 22.304 0.2856 -0.5214 0.3023 +49111TIP3 H158940 8.776 6.154 22.311 1.6949 0.9470 -0.4084 +49111TIP3 H258941 8.734 6.293 22.352 0.3350 1.0605 -2.0547 +49112TIP3 OH258942 6.372 8.748 23.223 -0.7034 0.1036 -0.6083 +49112TIP3 H158943 6.463 8.776 23.222 -0.9710 1.0400 -0.1025 +49112TIP3 H258944 6.341 8.772 23.311 -1.2893 -0.6975 -0.5807 +49113TIP3 OH258945 9.327 9.780 23.367 -0.2900 0.1377 0.1134 +49113TIP3 H158946 9.252 9.821 23.323 0.1544 0.6342 -0.1934 +49113TIP3 H258947 9.403 9.807 23.316 0.1455 -0.0121 0.6675 +49114TIP3 OH258948 6.615 11.697 21.983 -0.4342 -0.4164 0.4398 +49114TIP3 H158949 6.627 11.617 22.033 -0.0006 -1.0372 -0.6221 +49114TIP3 H258950 6.689 11.752 22.009 -1.4224 0.1763 2.1162 +49115TIP3 OH258951 6.950 9.020 20.941 -0.7517 -0.0533 0.7647 +49115TIP3 H158952 7.021 8.955 20.948 -0.0319 0.3810 -1.5616 +49115TIP3 H258953 6.978 9.078 20.871 -2.7292 1.0616 0.8276 +49116TIP3 OH258954 7.426 10.849 0.671 0.1858 0.2156 -0.5480 +49116TIP3 H158955 7.333 10.869 0.680 0.4129 0.6282 1.1251 +49116TIP3 H258956 7.465 10.928 0.632 -0.0523 0.2753 -0.6631 +49117TIP3 OH258957 9.900 11.620 21.263 -0.3816 0.7190 -0.8156 +49117TIP3 H158958 9.809 11.621 21.291 -0.7513 2.5428 -1.9231 +49117TIP3 H258959 9.947 11.667 21.332 -0.3187 0.1278 -0.4428 +49118TIP3 OH258960 4.988 5.526 19.877 0.6589 0.1955 -0.5142 +49118TIP3 H158961 5.062 5.504 19.820 -0.5060 -0.1259 -1.9790 +49118TIP3 H258962 4.931 5.449 19.873 0.6883 0.0396 1.3858 +49119TIP3 OH258963 7.694 11.588 22.340 0.3882 0.2705 -0.1370 +49119TIP3 H158964 7.713 11.514 22.397 0.0046 1.8302 2.1296 +49119TIP3 H258965 7.780 11.624 22.318 0.5246 -0.0964 -0.1999 +49120TIP3 OH258966 2.060 10.061 1.977 -0.7181 -0.5698 -0.3655 +49120TIP3 H158967 2.093 10.073 2.066 0.2854 -1.7497 -0.5530 +49120TIP3 H258968 2.114 10.119 1.923 0.3168 -1.6372 -0.5128 +49121TIP3 OH258969 1.887 11.169 20.415 0.0953 -0.5404 -0.1397 +49121TIP3 H158970 1.884 11.242 20.477 0.3825 -1.0249 0.4546 +49121TIP3 H258971 1.797 11.157 20.387 0.1446 0.5164 -0.8132 +49122TIP3 OH258972 7.890 8.522 23.395 -0.5515 0.4158 -0.5236 +49122TIP3 H158973 7.907 8.477 23.312 -1.0862 0.2679 -0.5606 +49122TIP3 H258974 7.867 8.611 23.370 1.3692 0.9802 -0.3938 +49123TIP3 OH258975 5.465 3.242 23.352 -0.3798 0.2701 -0.0464 +49123TIP3 H158976 5.549 3.221 23.311 -0.6929 -0.7095 -0.2302 +49123TIP3 H258977 5.427 3.156 23.373 -0.8187 0.7277 1.0903 +49124TIP3 OH258978 7.051 5.844 0.412 -0.3505 0.0121 0.0579 +49124TIP3 H158979 7.078 5.936 0.420 -2.4002 0.5391 1.6934 +49124TIP3 H258980 7.111 5.797 0.471 -0.3365 0.5416 0.4806 +49125TIP3 OH258981 7.057 2.515 21.843 -0.6122 -0.2722 0.2155 +49125TIP3 H158982 7.072 2.608 21.858 -0.7879 -0.0796 -0.7074 +49125TIP3 H258983 7.145 2.478 21.834 -0.5535 -0.0763 -0.0389 +49126TIP3 OH258984 8.888 1.005 1.956 -0.3324 0.3221 0.4570 +49126TIP3 H158985 8.823 1.071 1.981 -1.0109 0.3852 -1.3209 +49126TIP3 H258986 8.842 0.948 1.894 0.8723 -0.5446 0.3212 +49127TIP3 OH258987 1.355 11.081 1.312 0.1140 0.2089 -0.6044 +49127TIP3 H158988 1.321 11.165 1.342 1.3700 0.3209 0.6205 +49127TIP3 H258989 1.372 11.093 1.218 1.2226 1.6668 -0.2417 +49128TIP3 OH258990 8.015 1.995 21.718 0.4113 -0.6356 0.3283 +49128TIP3 H158991 8.078 2.033 21.657 -0.0888 -1.2846 -0.6173 +49128TIP3 H258992 8.064 1.981 21.798 1.0031 0.5147 0.1778 +49129TIP3 OH258993 3.405 1.456 22.080 0.0569 -0.1135 -0.0973 +49129TIP3 H158994 3.352 1.506 22.142 1.6238 0.4488 0.8610 +49129TIP3 H258995 3.479 1.425 22.133 -0.1116 -2.2142 -1.0124 +49130TIP3 OH258996 3.034 7.678 0.963 -0.5463 0.5033 0.0911 +49130TIP3 H158997 3.043 7.664 1.058 1.1505 -1.1376 -0.2609 +49130TIP3 H258998 2.999 7.596 0.929 1.7593 -0.0825 -1.0407 +49131TIP3 OH258999 0.012 5.380 21.116 -0.1190 -0.4512 -0.0995 +49131TIP3 H159000 0.072 5.445 21.154 -0.0595 -0.2368 -0.5517 +49131TIP3 H259001 -0.059 5.432 21.078 0.2074 -0.6096 -0.9522 +49132TIP3 OH259002 4.881 7.016 4.608 0.5028 -0.0547 -0.2784 +49132TIP3 H159003 4.816 6.957 4.570 0.9320 0.1446 -1.3395 +49132TIP3 H259004 4.959 6.962 4.618 0.8684 0.2956 -1.1640 +49133TIP3 OH259005 7.715 8.847 3.128 0.0621 -0.3666 0.0056 +49133TIP3 H159006 7.696 8.840 3.222 0.4112 -0.5201 0.0665 +49133TIP3 H259007 7.711 8.941 3.110 0.6035 -0.2813 0.3068 +49134TIP3 OH259008 2.203 6.744 2.808 -0.0229 0.3182 0.3710 +49134TIP3 H159009 2.129 6.757 2.867 -0.3866 -0.6430 0.1307 +49134TIP3 H259010 2.206 6.825 2.756 -1.1928 0.1966 0.0728 +49135TIP3 OH259011 0.231 3.715 3.135 -0.0692 0.0066 -0.3853 +49135TIP3 H159012 0.258 3.807 3.131 -1.0629 0.2798 -0.9976 +49135TIP3 H259013 0.310 3.666 3.110 0.2996 0.7102 -0.6199 +49136TIP3 OH259014 2.718 5.669 21.128 -0.5938 -0.0855 -0.2258 +49136TIP3 H159015 2.813 5.656 21.120 -0.5569 0.2106 -0.2822 +49136TIP3 H259016 2.685 5.584 21.156 0.0090 0.4653 2.4297 +49137TIP3 OH259017 5.598 10.452 1.275 -0.0020 -0.0565 -0.0801 +49137TIP3 H159018 5.569 10.365 1.249 1.5671 -1.1937 1.7625 +49137TIP3 H259019 5.685 10.461 1.239 -0.5838 1.2736 -1.2542 +49138TIP3 OH259020 2.351 6.376 2.866 0.3532 -0.2035 0.3107 +49138TIP3 H159021 2.262 6.372 2.902 0.5261 -0.2142 0.7476 +49138TIP3 H259022 2.399 6.309 2.914 -0.3078 -2.9745 -2.5831 +49139TIP3 OH259023 2.484 7.468 0.968 -0.0325 -0.0206 -0.1224 +49139TIP3 H159024 2.447 7.421 0.893 -0.4537 -0.5491 0.4135 +49139TIP3 H259025 2.452 7.421 1.045 -1.1853 1.6189 0.4662 +49140TIP3 OH259026 8.451 7.356 2.241 0.6664 0.0767 -0.2796 +49140TIP3 H159027 8.395 7.282 2.264 -0.2503 0.0999 -2.2148 +49140TIP3 H259028 8.390 7.429 2.228 1.5127 1.0839 1.1140 +49141TIP3 OH259029 9.555 0.289 0.810 -0.5746 0.6692 0.2317 +49141TIP3 H159030 9.567 0.372 0.764 -0.6538 1.2085 1.1539 +49141TIP3 H259031 9.477 0.251 0.770 0.9074 -0.2232 -1.9860 +49142TIP3 OH259032 0.298 4.248 0.711 -0.3658 0.5389 -0.0051 +49142TIP3 H159033 0.252 4.329 0.733 1.3486 1.6433 -0.2789 +49142TIP3 H259034 0.337 4.219 0.793 0.5680 1.0553 -0.2425 +49143TIP3 OH259035 1.643 4.732 3.371 -0.2477 0.4113 0.3411 +49143TIP3 H159036 1.640 4.704 3.280 -0.1505 0.9359 0.1741 +49143TIP3 H259037 1.554 4.764 3.389 0.0250 1.3196 0.1008 +49144TIP3 OH259038 4.768 8.540 3.818 -0.0158 -0.2847 -0.7542 +49144TIP3 H159039 4.744 8.632 3.817 -1.0722 -0.4557 1.8397 +49144TIP3 H259040 4.845 8.536 3.875 1.2582 -0.8060 -2.4306 +49145TIP3 OH259041 3.654 4.388 1.687 0.4490 0.1344 -0.2532 +49145TIP3 H159042 3.739 4.429 1.669 -0.2497 1.1154 -1.5086 +49145TIP3 H259043 3.639 4.330 1.611 0.5841 -1.0760 0.6122 +49146TIP3 OH259044 6.465 4.818 1.123 0.2231 -0.2341 0.5286 +49146TIP3 H159045 6.518 4.896 1.105 -2.1651 1.1763 -0.7963 +49146TIP3 H259046 6.459 4.815 1.218 -0.1391 1.5850 0.5907 +49147TIP3 OH259047 10.211 1.610 1.558 -0.0651 -0.4586 -0.1262 +49147TIP3 H159048 10.264 1.648 1.488 -0.1931 1.4417 0.7282 +49147TIP3 H259049 10.266 1.541 1.594 1.0176 0.1408 -0.5533 +49148TIP3 OH259050 9.513 7.331 22.315 -0.1788 -0.4394 -0.2018 +49148TIP3 H159051 9.488 7.241 22.297 1.6924 -0.4605 -3.4169 +49148TIP3 H259052 9.432 7.381 22.305 -0.9594 -1.5845 0.2052 +49149TIP3 OH259053 8.536 7.921 22.267 -0.4380 0.1322 -0.1378 +49149TIP3 H159054 8.585 7.888 22.341 1.2857 1.1731 -0.7412 +49149TIP3 H259055 8.551 7.857 22.197 -0.4020 0.1572 -0.1535 +49150TIP3 OH259056 9.496 4.785 0.469 -0.0934 0.0289 -0.1513 +49150TIP3 H159057 9.533 4.723 0.406 2.3645 0.6893 0.5187 +49150TIP3 H259058 9.558 4.784 0.542 -1.2549 1.5165 0.9115 +49151TIP3 OH259059 11.118 9.999 0.734 0.2474 -0.1405 0.1701 +49151TIP3 H159060 11.083 9.940 0.801 0.8674 -0.1640 0.4796 +49151TIP3 H259061 11.150 9.941 0.665 -0.5504 -0.1111 -0.2341 +49152TIP3 OH259062 1.138 11.127 21.890 -0.3192 -0.7102 -0.0942 +49152TIP3 H159063 1.055 11.175 21.889 -0.2079 -0.4303 1.3567 +49152TIP3 H259064 1.132 11.066 21.817 -1.4175 -0.0538 -0.5751 +49153TIP3 OH259065 6.205 10.847 20.963 0.2751 0.2258 0.0040 +49153TIP3 H159066 6.261 10.772 20.940 -1.7925 -1.3041 -0.3125 +49153TIP3 H259067 6.121 10.808 20.985 -0.4974 2.3988 1.1787 +49154TIP3 OH259068 0.386 2.876 2.468 -0.0130 0.0987 -0.4802 +49154TIP3 H159069 0.333 2.889 2.547 0.3338 1.3288 -0.4222 +49154TIP3 H259070 0.383 2.782 2.452 -1.7794 0.0738 -0.1827 +49155TIP3 OH259071 9.869 6.530 0.491 0.3888 0.1090 0.4115 +49155TIP3 H159072 9.859 6.612 0.539 1.5958 1.1870 -1.0424 +49155TIP3 H259073 9.805 6.536 0.420 0.4406 -0.2186 0.3372 +49156TIP3 OH259074 8.869 6.121 23.248 0.1287 0.3324 0.1834 +49156TIP3 H159075 8.780 6.152 23.263 0.0823 -0.3614 1.4907 +49156TIP3 H259076 8.924 6.199 23.260 -0.3018 0.8452 -1.0007 +49157TIP3 OH259077 1.653 7.798 20.748 0.2824 0.0880 0.1118 +49157TIP3 H159078 1.599 7.719 20.743 -0.7635 0.8198 -0.7482 +49157TIP3 H259079 1.738 7.771 20.714 0.1081 -0.8101 0.3661 +49158TIP3 OH259080 10.033 6.329 3.395 0.4445 -0.0399 -0.5402 +49158TIP3 H159081 9.941 6.304 3.395 -0.0238 1.5359 -0.0631 +49158TIP3 H259082 10.059 6.325 3.487 0.0816 1.9987 -0.3052 +49159TIP3 OH259083 0.068 8.125 23.388 0.5818 -0.1036 0.2884 +49159TIP3 H159084 0.163 8.135 23.383 0.6652 -1.2669 -1.1248 +49159TIP3 H259085 0.039 8.124 23.297 -0.6843 -0.6442 0.6733 +49160TIP3 OH259086 11.570 8.049 22.838 -0.4437 0.1106 0.4409 +49160TIP3 H159087 11.489 8.039 22.789 0.6819 0.3710 -1.5568 +49160TIP3 H259088 11.580 8.143 22.848 0.4356 0.1750 -0.8276 +49161TIP3 OH259089 6.230 0.516 1.223 0.3100 -0.1068 -0.2077 +49161TIP3 H159090 6.188 0.430 1.219 -1.3204 0.7124 -1.9518 +49161TIP3 H259091 6.311 0.500 1.271 0.2590 -2.6915 -0.8253 +49162TIP3 OH259092 4.786 2.616 1.503 -0.1736 0.1813 0.2442 +49162TIP3 H159093 4.716 2.550 1.505 -0.0092 -0.1651 -2.0447 +49162TIP3 H259094 4.865 2.566 1.482 0.6755 0.6758 2.0582 +49163TIP3 OH259095 7.639 9.937 2.896 0.0878 -0.1110 0.1479 +49163TIP3 H159096 7.601 9.851 2.873 0.0347 -0.7365 2.3609 +49163TIP3 H259097 7.590 9.999 2.841 -0.7032 -1.3673 -0.6475 +49164TIP3 OH259098 5.134 0.121 1.732 0.8367 -0.3521 0.7959 +49164TIP3 H159099 5.207 0.174 1.766 -0.1405 1.4579 0.2380 +49164TIP3 H259100 5.176 0.042 1.698 2.5909 0.7811 0.1737 +49165TIP3 OH259101 1.687 3.260 2.438 0.1192 0.4479 0.1103 +49165TIP3 H159102 1.740 3.218 2.370 2.1853 1.0251 1.2641 +49165TIP3 H259103 1.650 3.187 2.488 2.4901 -0.1222 1.2056 +49166TIP3 OH259104 9.909 1.234 21.020 -0.5404 -0.4093 -0.3259 +49166TIP3 H159105 9.845 1.301 20.997 -0.4869 -0.3503 -0.3034 +49166TIP3 H259106 9.858 1.153 21.026 -0.5926 -0.3853 -0.4305 +49167TIP3 OH259107 1.157 2.372 3.426 -0.0983 0.6674 0.2814 +49167TIP3 H159108 1.151 2.447 3.366 2.1024 -1.5443 -3.0272 +49167TIP3 H259109 1.068 2.337 3.429 -0.7757 2.2954 0.4475 +49168TIP3 OH259110 8.642 5.193 20.769 0.1222 -0.1796 0.3443 +49168TIP3 H159111 8.699 5.190 20.846 1.3339 0.7427 -0.4885 +49168TIP3 H259112 8.688 5.249 20.707 -1.1037 -0.4448 -0.8486 +49169TIP3 OH259113 6.251 7.196 3.137 0.2503 -0.0150 -0.5018 +49169TIP3 H159114 6.337 7.235 3.120 -0.6313 2.3410 -0.0226 +49169TIP3 H259115 6.260 7.153 3.222 0.8090 0.7201 -0.1850 +49170TIP3 OH259116 10.474 8.528 21.983 0.2557 0.1922 -0.1235 +49170TIP3 H159117 10.445 8.485 22.063 0.6013 1.8335 0.9149 +49170TIP3 H259118 10.513 8.610 22.012 3.9012 -0.8289 -1.6217 +49171TIP3 OH259119 5.540 6.278 22.115 -0.7927 0.5630 -0.5040 +49171TIP3 H159120 5.459 6.281 22.065 0.5570 -0.0361 -2.8426 +49171TIP3 H259121 5.609 6.290 22.050 1.1406 -1.7084 0.9849 +49172TIP3 OH259122 0.624 0.877 23.174 0.0093 0.1242 0.0732 +49172TIP3 H159123 0.541 0.882 23.127 -0.6938 0.2926 1.2906 +49172TIP3 H259124 0.667 0.800 23.139 -0.6321 0.0808 -0.6331 +49173TIP3 OH259125 9.361 6.047 21.540 0.1788 0.6891 0.0645 +49173TIP3 H159126 9.370 5.973 21.481 -0.9495 0.7348 -0.1916 +49173TIP3 H259127 9.402 6.019 21.621 0.0762 -0.0784 -0.1479 +49174TIP3 OH259128 6.715 9.567 23.460 0.3575 -0.4112 -0.7246 +49174TIP3 H159129 6.669 9.502 23.513 2.2861 -2.5319 -1.5042 +49174TIP3 H259130 6.714 9.531 23.372 3.2981 -0.5223 -0.8144 +49175TIP3 OH259131 4.033 0.967 2.957 0.8288 -0.4131 0.3638 +49175TIP3 H159132 3.943 0.938 2.938 0.7467 0.6716 -1.0391 +49175TIP3 H259133 4.060 1.015 2.879 2.3845 -0.0981 1.0589 +49176TIP3 OH259134 5.844 0.636 21.249 0.5688 -0.4281 0.2753 +49176TIP3 H159135 5.814 0.546 21.260 1.5381 -0.8212 -0.2072 +49176TIP3 H259136 5.907 0.633 21.178 -0.2453 0.8498 -0.5526 +49177TIP3 OH259137 6.557 9.726 0.663 -0.2091 -0.0424 -0.3002 +49177TIP3 H159138 6.531 9.768 0.581 0.0858 0.3593 -0.1894 +49177TIP3 H259139 6.651 9.742 0.669 -0.2982 0.2585 0.3050 +49178TIP3 OH259140 10.660 5.830 22.228 0.5717 -0.0676 -0.4568 +49178TIP3 H159141 10.633 5.798 22.142 1.5222 -1.0024 -0.4274 +49178TIP3 H259142 10.603 5.905 22.244 1.0923 0.8021 -2.3801 +49179TIP3 OH259143 2.386 3.568 22.807 0.1612 0.3519 0.4880 +49179TIP3 H159144 2.291 3.569 22.817 -0.1152 1.6027 -1.5579 +49179TIP3 H259145 2.410 3.661 22.806 1.8951 0.1105 4.1204 +49180TIP3 OH259146 5.540 1.675 22.753 0.7329 -0.0999 0.0977 +49180TIP3 H159147 5.549 1.764 22.719 0.3608 -0.0335 0.1610 +49180TIP3 H259148 5.586 1.620 22.689 -1.1949 -0.1474 -1.3519 +49181TIP3 OH259149 6.475 10.321 21.826 -0.5323 0.0234 -0.0987 +49181TIP3 H159150 6.544 10.384 21.807 -0.5672 -0.2320 -1.1408 +49181TIP3 H259151 6.520 10.237 21.835 -0.5444 0.0953 0.7683 +49182TIP3 OH259152 3.432 5.836 2.421 0.3064 0.0314 0.1806 +49182TIP3 H159153 3.447 5.765 2.483 -0.1710 0.1955 0.4834 +49182TIP3 H259154 3.393 5.793 2.345 0.3426 -0.0823 0.2258 +49183TIP3 OH259155 2.886 4.165 23.421 -0.0540 0.5440 0.1298 +49183TIP3 H159156 2.823 4.093 23.427 -0.3805 0.5896 -1.9220 +49183TIP3 H259157 2.832 4.244 23.421 0.2227 0.7471 1.1543 +49184TIP3 OH259158 3.935 1.273 2.217 -0.4638 -0.0936 0.1178 +49184TIP3 H159159 3.917 1.194 2.167 -0.5293 0.3824 -0.6304 +49184TIP3 H259160 3.860 1.282 2.276 -1.4870 0.4946 -1.2050 +49185TIP3 OH259161 7.667 1.898 1.580 -0.3357 0.4145 -0.6415 +49185TIP3 H159162 7.606 1.920 1.510 -1.0123 -1.3198 -0.6431 +49185TIP3 H259163 7.691 1.982 1.619 -2.5753 1.1489 -0.7502 +49186TIP3 OH259164 10.345 9.141 1.442 -0.2419 0.6611 0.0049 +49186TIP3 H159165 10.404 9.208 1.407 -0.5552 -0.3081 -2.6019 +49186TIP3 H259166 10.261 9.159 1.401 -1.3155 0.8218 2.1406 +49187TIP3 OH259167 9.424 7.851 20.373 -0.5852 -0.0931 0.3844 +49187TIP3 H159168 9.446 7.939 20.405 0.9918 -0.9624 1.8261 +49187TIP3 H259169 9.337 7.834 20.409 -1.0095 0.9516 -0.0998 +49188TIP3 OH259170 5.775 4.913 5.129 -0.6212 0.0621 -0.1388 +49188TIP3 H159171 5.710 4.960 5.077 0.0168 -0.2464 -1.2472 +49188TIP3 H259172 5.736 4.827 5.144 -0.3590 -0.2341 -1.0744 +49189TIP3 OH259173 8.707 5.091 0.249 -0.3072 -0.1423 -0.3011 +49189TIP3 H159174 8.737 5.003 0.228 -1.2265 -0.1818 -1.5586 +49189TIP3 H259175 8.763 5.120 0.321 -0.3734 -1.9755 0.5288 +49190TIP3 OH259176 5.399 3.722 21.596 -0.5275 -0.3655 -0.3227 +49190TIP3 H159177 5.324 3.782 21.588 -0.5616 -0.5418 -1.5468 +49190TIP3 H259178 5.475 3.777 21.575 -0.4930 -0.5743 -0.7615 +49191TIP3 OH259179 7.163 8.370 20.268 -0.1018 0.1084 0.3683 +49191TIP3 H159180 7.225 8.399 20.202 1.5951 0.3952 2.0016 +49191TIP3 H259181 7.108 8.305 20.223 0.8606 0.4395 -1.3410 +49192TIP3 OH259182 9.776 5.622 22.140 -0.2301 -0.2973 0.0701 +49192TIP3 H159183 9.689 5.602 22.106 0.6788 -0.3739 -2.4672 +49192TIP3 H259184 9.769 5.711 22.174 -0.5578 1.1742 -3.4563 +49193TIP3 OH259185 8.014 4.680 1.347 -0.1967 -1.1621 -0.1096 +49193TIP3 H159186 8.086 4.700 1.407 -1.0685 0.8387 0.3270 +49193TIP3 H259187 7.959 4.619 1.395 0.6762 -1.9371 -0.0677 +49194TIP3 OH259188 7.428 11.256 2.750 -0.3149 -0.8610 0.0741 +49194TIP3 H159189 7.458 11.183 2.696 1.1848 -1.4634 1.6148 +49194TIP3 H259190 7.509 11.301 2.776 -1.1687 1.0184 -0.3511 +49195TIP3 OH259191 8.624 7.324 21.658 0.5314 -0.0386 -0.1432 +49195TIP3 H159192 8.577 7.388 21.711 0.1152 -0.3426 -0.1390 +49195TIP3 H259193 8.713 7.359 21.650 1.2537 -1.0342 2.5537 +49196TIP3 OH259194 4.374 6.624 20.477 0.2575 0.3686 0.1056 +49196TIP3 H159195 4.392 6.604 20.568 1.0358 -2.9221 -0.6551 +49196TIP3 H259196 4.419 6.707 20.461 2.0607 -0.1426 2.1401 +49197TIP3 OH259197 0.383 8.516 2.681 -0.2538 0.4274 -0.5031 +49197TIP3 H159198 0.452 8.497 2.618 -0.8043 1.5402 -1.4833 +49197TIP3 H259199 0.414 8.478 2.764 0.4952 -1.0321 -1.4241 +49198TIP3 OH259200 0.075 10.339 22.005 -0.1981 -1.1151 -0.0198 +49198TIP3 H159201 0.025 10.397 22.063 -0.2421 0.4391 -1.5368 +49198TIP3 H259202 0.023 10.259 22.000 -1.0057 -0.6557 0.7893 +49199TIP3 OH259203 4.534 1.931 3.388 -0.1554 0.2480 -0.0526 +49199TIP3 H159204 4.526 2.019 3.425 0.9782 0.2727 0.1651 +49199TIP3 H259205 4.616 1.933 3.339 0.8221 -1.2200 1.4433 +49200TIP3 OH259206 7.879 11.192 3.423 0.2177 0.2328 -0.2119 +49200TIP3 H159207 7.811 11.233 3.477 0.5601 -0.2092 0.5762 +49200TIP3 H259208 7.955 11.187 3.481 0.7212 0.1187 -0.8748 +49201TIP3 OH259209 2.987 2.217 21.726 0.2226 0.8463 -0.2015 +49201TIP3 H159210 2.998 2.201 21.633 -0.0138 0.6571 -0.1960 +49201TIP3 H259211 2.898 2.250 21.735 0.7136 2.2570 -0.2272 +49202TIP3 OH259212 7.166 6.194 2.939 -0.3330 -0.0098 0.5709 +49202TIP3 H159213 7.241 6.206 2.997 -0.8860 1.1776 1.0627 +49202TIP3 H259214 7.186 6.114 2.891 1.7658 0.8648 -0.1076 +49203TIP3 OH259215 4.428 3.347 1.312 -0.6150 -0.1231 -0.4820 +49203TIP3 H159216 4.432 3.284 1.240 -0.6130 0.1579 -0.7311 +49203TIP3 H259217 4.516 3.344 1.350 -0.5791 -0.1850 -0.5667 +49204TIP3 OH259218 6.942 4.015 1.357 -0.4761 0.3586 0.3090 +49204TIP3 H159219 6.976 3.930 1.385 -2.2610 -0.4753 0.1203 +49204TIP3 H259220 7.009 4.078 1.384 0.6092 -1.0311 1.0163 +49205TIP3 OH259221 10.120 1.792 2.340 -0.2084 -0.2792 -0.4155 +49205TIP3 H159222 10.027 1.783 2.361 -0.3468 -1.8039 -1.5126 +49205TIP3 H259223 10.163 1.723 2.391 0.5157 1.0974 0.9420 +49206TIP3 OH259224 1.893 3.802 2.143 -0.1412 0.1618 0.3321 +49206TIP3 H159225 1.917 3.817 2.051 1.4401 1.0109 0.8451 +49206TIP3 H259226 1.894 3.706 2.153 0.8033 0.0957 -0.2728 +49207TIP3 OH259227 4.674 3.578 2.635 0.2652 0.2634 -0.0812 +49207TIP3 H159228 4.737 3.649 2.648 1.1575 -0.4093 -0.6258 +49207TIP3 H259229 4.665 3.570 2.540 0.5338 -0.6410 -0.0474 +49208TIP3 OH259230 0.483 7.078 3.330 -0.0543 1.1162 0.2163 +49208TIP3 H159231 0.577 7.082 3.315 -0.1325 -1.6791 -1.7502 +49208TIP3 H259232 0.474 7.018 3.405 -0.2658 -1.1556 -1.5275 +49209TIP3 OH259233 6.183 9.360 0.636 0.4144 -0.0030 -0.1751 +49209TIP3 H159234 6.254 9.424 0.639 0.4486 -0.0158 -0.6333 +49209TIP3 H259235 6.223 9.278 0.666 0.2957 0.2471 0.7074 +49210TIP3 OH259236 9.623 6.965 23.518 0.5872 0.0376 0.1000 +49210TIP3 H159237 9.666 6.943 23.601 0.7367 -2.0685 -0.4545 +49210TIP3 H259238 9.616 6.881 23.472 1.3374 1.2370 -2.4195 +49211TIP3 OH259239 1.227 2.540 0.470 0.2433 -0.4415 -0.2908 +49211TIP3 H159240 1.271 2.465 0.431 0.7216 0.0825 -0.7723 +49211TIP3 H259241 1.259 2.616 0.420 -0.2308 0.0808 0.1836 +49212TIP3 OH259242 4.402 0.458 20.523 0.1490 0.0512 -0.2478 +49212TIP3 H159243 4.440 0.464 20.436 -0.1790 -0.1393 -0.4055 +49212TIP3 H259244 4.433 0.374 20.557 -0.1296 -0.1071 -0.3790 +49213TIP3 OH259245 2.149 8.139 0.473 0.4063 -0.4084 0.6118 +49213TIP3 H159246 2.061 8.147 0.510 0.4911 -0.2646 0.7856 +49213TIP3 H259247 2.198 8.091 0.539 0.4665 -0.4567 0.5313 +49214TIP3 OH259248 7.827 8.735 1.074 0.5766 -0.4664 -0.0216 +49214TIP3 H159249 7.896 8.801 1.062 0.3234 -0.5595 -2.5094 +49214TIP3 H259250 7.746 8.781 1.052 0.1209 -0.9905 0.5395 +49215TIP3 OH259251 9.529 11.498 22.423 -0.0284 0.0749 0.2585 +49215TIP3 H159252 9.516 11.545 22.505 -0.3404 -0.5041 0.5507 +49215TIP3 H259253 9.619 11.518 22.397 -0.8680 2.7809 -0.8916 +49216TIP3 OH259254 8.347 10.133 23.120 0.5301 -0.5572 0.2193 +49216TIP3 H159255 8.311 10.210 23.074 0.0341 0.1036 1.6517 +49216TIP3 H259256 8.282 10.065 23.106 0.7035 -0.5744 -0.5917 +49217TIP3 OH259257 4.096 3.386 2.218 0.2719 -0.0716 0.1079 +49217TIP3 H159258 4.105 3.479 2.198 -1.2882 -0.0344 -0.5644 +49217TIP3 H259259 4.009 3.378 2.257 -0.2994 -1.4600 -1.3315 +49218TIP3 OH259260 10.719 11.434 2.403 0.7941 0.4874 -0.6290 +49218TIP3 H159261 10.796 11.433 2.461 0.2362 -2.2540 0.2289 +49218TIP3 H259262 10.754 11.410 2.317 0.9535 -0.9877 -0.1949 +49219TIP3 OH259263 3.748 9.858 3.447 -0.4249 0.0875 0.3266 +49219TIP3 H159264 3.832 9.898 3.423 0.3719 -1.7538 -0.1579 +49219TIP3 H259265 3.734 9.884 3.538 0.1974 1.1947 0.1182 +49220TIP3 OH259266 8.471 11.667 22.194 0.1465 0.3154 -0.1298 +49220TIP3 H159267 8.437 11.578 22.180 0.9779 0.1323 -1.1740 +49220TIP3 H259268 8.407 11.709 22.251 -1.0073 -0.5058 -0.7856 +49221TIP3 OH259269 8.755 4.207 23.413 0.0828 -0.1612 0.5226 +49221TIP3 H159270 8.837 4.256 23.414 -0.2905 0.5224 -0.4481 +49221TIP3 H259271 8.763 4.145 23.485 2.0657 -1.1192 -0.4291 +49222TIP3 OH259272 2.672 3.004 18.555 -0.3889 0.7911 0.7960 +49222TIP3 H159273 2.626 2.997 18.639 -2.0322 -2.1284 -0.2121 +49222TIP3 H259274 2.762 3.025 18.579 -1.2023 1.9342 3.1485 +49223TIP3 OH259275 7.145 7.076 0.170 0.1856 -0.0634 -0.0089 +49223TIP3 H159276 7.148 7.109 0.260 -0.2802 -0.9360 0.3406 +49223TIP3 H259277 7.077 7.128 0.128 0.0453 0.0031 0.2964 +49224TIP3 OH259278 1.141 4.449 22.233 -0.4524 -0.2639 0.6705 +49224TIP3 H159279 1.162 4.375 22.291 -0.2435 -0.4924 0.3065 +49224TIP3 H259280 1.079 4.413 22.170 0.0737 -0.2818 0.1511 +49225TIP3 OH259281 1.442 8.457 2.434 0.5314 -0.3129 0.3627 +49225TIP3 H159282 1.454 8.364 2.454 1.4680 -0.8719 -2.2901 +49225TIP3 H259283 1.394 8.492 2.509 1.1644 -2.6625 1.9882 +49226TIP3 OH259284 9.834 0.044 0.200 -0.3164 0.5968 -0.0962 +49226TIP3 H159285 9.873 -0.043 0.197 0.3454 0.8657 0.4473 +49226TIP3 H259286 9.856 0.077 0.287 -1.9022 0.6988 0.2889 +49227TIP3 OH259287 0.763 2.856 22.122 -0.1550 -0.2109 -0.2118 +49227TIP3 H159288 0.777 2.841 22.215 -2.5894 0.1762 0.2783 +49227TIP3 H259289 0.671 2.833 22.107 -0.4497 1.7899 -2.0511 +49228TIP3 OH259290 8.725 2.861 20.081 0.7930 0.0368 -0.5781 +49228TIP3 H159291 8.715 2.935 20.141 0.5860 0.0046 -0.5716 +49228TIP3 H259292 8.635 2.837 20.058 0.8140 -0.8352 0.1851 +49229TIP3 OH259293 1.786 6.335 23.251 -0.5126 -0.5113 -0.1070 +49229TIP3 H159294 1.726 6.396 23.209 -0.4494 0.7459 1.5152 +49229TIP3 H259295 1.738 6.252 23.255 -1.5656 0.0774 -0.1723 +49230TIP3 OH259296 0.482 5.767 1.531 1.0058 0.3649 -0.2174 +49230TIP3 H159297 0.522 5.848 1.498 0.5650 0.9360 0.6016 +49230TIP3 H259298 0.544 5.734 1.595 2.1116 -1.0267 -1.9107 +49231TIP3 OH259299 6.218 1.481 1.148 0.2097 0.3513 -0.3234 +49231TIP3 H159300 6.144 1.487 1.209 0.8114 2.4897 0.2809 +49231TIP3 H259301 6.290 1.445 1.201 0.1669 0.2280 -0.3489 +49232TIP3 OH259302 2.498 10.167 2.647 -0.1186 0.8638 0.7708 +49232TIP3 H159303 2.491 10.071 2.644 -1.1534 0.9458 0.3224 +49232TIP3 H259304 2.584 10.183 2.687 0.8003 -0.2546 -0.6392 +49233TIP3 OH259305 5.354 1.910 1.583 -0.3350 0.3004 -0.3697 +49233TIP3 H159306 5.436 1.910 1.533 -0.8840 1.5316 -1.3267 +49233TIP3 H259307 5.345 2.000 1.614 -1.1566 0.0900 0.0392 +49234TIP3 OH259308 1.614 6.502 1.122 0.1707 -0.6211 -0.2793 +49234TIP3 H159309 1.571 6.530 1.202 -1.2867 -2.8546 -0.2032 +49234TIP3 H259310 1.644 6.584 1.081 -1.2909 0.7674 1.2653 +49235TIP3 OH259311 9.823 11.527 4.046 -0.3746 -0.0036 0.1018 +49235TIP3 H159312 9.798 11.467 3.976 1.8183 -0.5934 -0.2341 +49235TIP3 H259313 9.824 11.473 4.125 1.7898 -0.5462 -0.2312 +49236TIP3 OH259314 5.154 0.161 2.970 0.2023 0.0405 0.0685 +49236TIP3 H159315 5.213 0.152 2.895 -0.9060 0.2034 -0.8613 +49236TIP3 H259316 5.084 0.098 2.952 -2.1343 2.7435 -1.0803 +49237TIP3 OH259317 0.130 4.233 22.211 0.4048 0.2895 0.4684 +49237TIP3 H159318 0.203 4.242 22.272 0.0853 1.1922 0.7226 +49237TIP3 H259319 0.052 4.240 22.265 0.1129 1.3399 -0.0666 +49238TIP3 OH259320 4.017 4.117 0.855 0.3873 -0.2336 0.2155 +49238TIP3 H159321 4.037 4.211 0.856 1.3769 -0.4150 -0.5061 +49238TIP3 H259322 3.945 4.109 0.792 0.3190 0.0403 0.2567 +49239TIP3 OH259323 8.620 3.410 1.408 0.3870 0.9337 0.8191 +49239TIP3 H159324 8.600 3.470 1.480 -3.8299 1.5724 -0.5901 +49239TIP3 H259325 8.613 3.323 1.447 0.5519 1.2921 1.6642 +49240TIP3 OH259326 0.357 9.067 2.590 -0.4720 0.0424 -0.2825 +49240TIP3 H159327 0.420 9.052 2.660 0.0837 2.4374 -0.2089 +49240TIP3 H259328 0.327 8.979 2.567 -1.0293 -0.8482 3.2182 +49241TIP3 OH259329 11.110 5.714 22.348 0.0584 -0.0470 -0.0069 +49241TIP3 H159330 11.118 5.792 22.294 1.5708 -0.1627 0.0138 +49241TIP3 H259331 11.196 5.673 22.344 0.3504 0.1432 2.7934 +49242TIP3 OH259332 9.175 8.761 2.929 0.3095 0.1006 -0.0761 +49242TIP3 H159333 9.092 8.788 2.891 0.9073 0.9365 -0.8467 +49242TIP3 H259334 9.170 8.666 2.934 -0.5427 0.1152 -0.4529 +49243TIP3 OH259335 8.785 3.403 22.924 0.2794 0.3134 0.3665 +49243TIP3 H159336 8.736 3.454 22.989 1.2245 0.3740 1.0616 +49243TIP3 H259337 8.852 3.464 22.892 0.8073 -0.1907 0.4947 +49244TIP3 OH259338 3.430 6.606 1.968 0.4439 0.1723 0.1085 +49244TIP3 H159339 3.363 6.540 1.981 2.6434 -2.5680 -1.4244 +49244TIP3 H259340 3.486 6.599 2.046 -1.6846 3.6412 2.2618 +49245TIP3 OH259341 8.097 5.335 21.461 -0.2574 -0.1434 0.4216 +49245TIP3 H159342 8.103 5.411 21.517 0.6651 0.4451 -0.4367 +49245TIP3 H259343 8.017 5.349 21.409 -0.0208 0.3134 0.1737 +49246TIP3 OH259344 8.042 10.305 3.354 0.3890 0.6638 0.5376 +49246TIP3 H159345 8.128 10.286 3.316 0.1907 0.0378 0.3892 +49246TIP3 H259346 7.980 10.270 3.291 0.0365 0.5626 0.9367 +49247TIP3 OH259347 10.156 3.636 21.489 0.0368 0.3535 -0.1601 +49247TIP3 H159348 10.089 3.660 21.553 -1.3297 -0.0565 -1.3999 +49247TIP3 H259349 10.123 3.668 21.405 0.9276 -0.7075 -0.9486 +49248TIP3 OH259350 10.464 5.806 0.734 -0.4287 0.1486 -0.0208 +49248TIP3 H159351 10.396 5.854 0.687 -0.1833 0.0420 -0.4903 +49248TIP3 H259352 10.424 5.721 0.753 -1.2110 0.8285 1.6485 +49249TIP3 OH259353 0.895 9.745 1.528 -0.1531 0.4710 -0.3050 +49249TIP3 H159354 0.968 9.794 1.491 -1.3835 1.3809 -1.6342 +49249TIP3 H259355 0.820 9.768 1.473 -1.3889 -0.6618 0.8263 +49250TIP3 OH259356 11.170 4.247 1.509 -0.1350 0.1170 -0.5378 +49250TIP3 H159357 11.205 4.304 1.577 -0.3473 -0.0858 -0.2588 +49250TIP3 H259358 11.088 4.213 1.545 -1.1930 1.4360 -1.5918 +49251TIP3 OH259359 1.350 7.500 1.668 -0.0512 -0.2974 -0.3098 +49251TIP3 H159360 1.265 7.506 1.712 0.2341 0.2038 0.1912 +49251TIP3 H259361 1.333 7.447 1.590 -1.4094 1.9840 -1.6803 +49252TIP3 OH259362 0.435 9.696 22.572 -0.0643 -0.3582 -0.6198 +49252TIP3 H159363 0.349 9.739 22.572 -0.6208 -1.4246 0.0610 +49252TIP3 H259364 0.484 9.741 22.640 0.7781 1.8104 -2.5245 +49253TIP3 OH259365 0.664 8.584 20.374 0.6833 -0.1180 -0.3716 +49253TIP3 H159366 0.651 8.493 20.350 1.5439 -0.2472 -0.3924 +49253TIP3 H259367 0.626 8.634 20.301 1.4207 -0.4834 -1.0268 +49254TIP3 OH259368 8.915 11.139 22.029 -0.6758 -0.1490 -0.9709 +49254TIP3 H159369 8.910 11.191 22.110 -0.0378 0.3810 -1.2616 +49254TIP3 H259370 8.943 11.053 22.059 1.7930 0.6228 -0.7942 +49255TIP3 OH259371 6.118 9.924 2.544 0.4286 0.7133 -0.0298 +49255TIP3 H159372 6.055 9.856 2.565 0.7908 0.2918 -0.2833 +49255TIP3 H259373 6.086 9.962 2.462 -0.6189 1.9094 0.8855 +49256TIP3 OH259374 10.056 4.450 23.247 -0.0078 -0.2426 -0.3695 +49256TIP3 H159375 10.114 4.402 23.187 -1.4343 -0.6627 -1.4777 +49256TIP3 H259376 10.010 4.381 23.295 -0.6719 0.0457 -0.5856 +49257TIP3 OH259377 9.493 6.999 1.059 0.6147 0.5311 0.2336 +49257TIP3 H159378 9.413 7.024 1.105 0.8405 1.3371 0.2026 +49257TIP3 H259379 9.509 6.908 1.087 0.0356 0.5710 0.7236 +49258TIP3 OH259380 1.240 6.403 0.062 0.0879 0.3688 -0.8149 +49258TIP3 H159381 1.283 6.329 0.105 1.7397 0.8163 -1.6421 +49258TIP3 H259382 1.304 6.473 0.064 -1.4162 1.7936 -0.1459 +49259TIP3 OH259383 10.889 1.077 19.442 0.2705 -0.3214 0.6634 +49259TIP3 H159384 10.818 1.012 19.447 0.1604 -0.2610 -0.0692 +49259TIP3 H259385 10.857 1.151 19.494 -1.2885 0.6999 -1.5859 +49260TIP3 OH259386 2.653 8.313 21.354 0.1533 0.2221 0.1895 +49260TIP3 H159387 2.728 8.363 21.321 0.1151 0.6165 0.7036 +49260TIP3 H259388 2.621 8.362 21.429 -1.3346 0.6608 -0.6826 +49261TIP3 OH259389 5.480 4.872 22.619 0.2375 -0.0548 -0.4511 +49261TIP3 H159390 5.387 4.880 22.595 -0.1616 -0.7569 0.7404 +49261TIP3 H259391 5.508 4.962 22.636 -0.1598 0.1858 -1.0521 +49262TIP3 OH259392 8.732 4.852 3.301 0.1942 0.1829 -1.0313 +49262TIP3 H159393 8.744 4.893 3.386 0.4665 0.7153 -1.3231 +49262TIP3 H259394 8.639 4.866 3.281 -0.5219 -2.0790 0.2615 +49263TIP3 OH259395 2.976 5.380 0.425 -0.1823 -0.1371 0.2107 +49263TIP3 H159396 2.930 5.372 0.341 0.9537 -2.4460 -0.2713 +49263TIP3 H259397 2.918 5.338 0.488 0.4241 -1.4720 -0.0823 +49264TIP3 OH259398 10.139 2.187 20.809 -0.4427 0.3972 0.1172 +49264TIP3 H159399 10.185 2.200 20.893 -1.4375 -0.6964 0.8547 +49264TIP3 H259400 10.046 2.192 20.832 -0.7262 0.0803 -0.9298 +49265TIP3 OH259401 0.416 7.747 20.923 0.3629 -0.6179 0.3969 +49265TIP3 H159402 0.389 7.780 20.838 1.1012 -2.4122 -0.5710 +49265TIP3 H259403 0.432 7.826 20.975 -0.8384 0.5078 -0.8463 +49266TIP3 OH259404 3.138 10.104 20.747 0.7513 -0.2045 0.0760 +49266TIP3 H159405 3.109 10.164 20.815 0.0534 -0.0339 -0.3588 +49266TIP3 H259406 3.232 10.118 20.741 0.9618 -0.7926 1.5457 +49267TIP3 OH259407 2.929 6.050 20.846 -0.4354 0.2616 -0.3121 +49267TIP3 H159408 2.837 6.060 20.871 -0.5564 0.5774 -0.8671 +49267TIP3 H259409 2.955 6.137 20.816 0.4316 0.5136 1.0834 +49268TIP3 OH259410 9.713 0.085 21.588 -0.2685 -0.8427 0.0190 +49268TIP3 H159411 9.743 0.144 21.658 -0.4063 -0.2093 -0.4482 +49268TIP3 H259412 9.734 -0.002 21.620 -2.4533 -0.7756 1.9211 +49269TIP3 OH259413 3.041 10.654 2.529 -0.0840 -0.2809 0.2078 +49269TIP3 H159414 2.949 10.672 2.547 0.0613 -0.2865 0.9545 +49269TIP3 H259415 3.057 10.569 2.569 -0.1360 -0.9971 -1.2169 +49270TIP3 OH259416 1.224 10.823 20.397 0.6206 0.2076 -0.3763 +49270TIP3 H159417 1.181 10.740 20.418 0.4877 0.2612 -0.4392 +49270TIP3 H259418 1.198 10.882 20.468 -0.9503 0.7964 -1.3844 +49271TIP3 OH259419 6.849 8.425 2.572 0.2714 0.2397 -0.6361 +49271TIP3 H159420 6.936 8.465 2.581 -0.5287 2.1150 -0.8248 +49271TIP3 H259421 6.808 8.473 2.501 -1.9910 1.4475 1.3343 +49272TIP3 OH259422 5.324 4.582 0.815 -0.0923 0.9572 -0.2963 +49272TIP3 H159423 5.275 4.663 0.803 -2.5703 -0.2366 0.9868 +49272TIP3 H259424 5.279 4.518 0.760 -0.9546 -0.5265 1.9963 +49273TIP3 OH259425 4.602 9.608 2.958 -0.0874 0.2775 -0.2030 +49273TIP3 H159426 4.535 9.668 2.926 0.4108 0.0563 -1.7608 +49273TIP3 H259427 4.576 9.522 2.924 1.8875 0.4662 -2.4665 +49274TIP3 OH259428 10.194 11.595 1.192 0.4225 0.7115 -0.3830 +49274TIP3 H159429 10.183 11.681 1.151 0.9650 1.0832 0.2265 +49274TIP3 H259430 10.289 11.587 1.206 0.4829 -0.3844 -1.2469 +49275TIP3 OH259431 4.733 0.812 21.757 -0.1075 0.3700 0.3146 +49275TIP3 H159432 4.694 0.801 21.670 -1.1867 0.3312 0.7889 +49275TIP3 H259433 4.664 0.785 21.818 1.3259 -1.6337 1.1447 +49276TIP3 OH259434 1.207 3.417 22.378 -0.7033 -0.2408 0.1069 +49276TIP3 H159435 1.191 3.369 22.296 -0.0662 0.7636 -0.6290 +49276TIP3 H259436 1.277 3.369 22.421 -0.1946 -0.0770 -0.5344 +49277TIP3 OH259437 0.728 4.721 3.862 -0.6819 0.7825 0.4176 +49277TIP3 H159438 0.636 4.699 3.879 -2.0297 5.2141 0.0071 +49277TIP3 H259439 0.762 4.749 3.947 1.5254 -3.6382 1.3276 +49278TIP3 OH259440 1.162 3.468 20.111 0.2080 0.7276 -0.2131 +49278TIP3 H159441 1.139 3.495 20.199 2.3770 -0.9122 0.9694 +49278TIP3 H259442 1.242 3.517 20.091 1.4706 -1.0861 0.0552 +49279TIP3 OH259443 8.078 1.055 22.550 -0.4405 0.1567 -0.4393 +49279TIP3 H159444 8.102 1.093 22.466 3.2363 0.0982 0.4411 +49279TIP3 H259445 8.144 1.087 22.611 -0.5296 -3.0499 1.5573 +49280TIP3 OH259446 9.152 10.788 1.516 0.5662 0.0157 0.1684 +49280TIP3 H159447 9.222 10.729 1.486 -0.0532 -0.3511 -0.5965 +49280TIP3 H259448 9.133 10.843 1.440 -0.8027 -0.7024 -0.0404 +49281TIP3 OH259449 5.232 7.293 21.317 -0.0093 0.1805 0.9566 +49281TIP3 H159450 5.158 7.321 21.263 0.9711 0.4396 -0.3204 +49281TIP3 H259451 5.306 7.345 21.285 0.6163 0.3657 2.6011 +49282TIP3 OH259452 7.660 3.315 1.407 0.0230 0.0683 0.7340 +49282TIP3 H159453 7.623 3.295 1.493 -1.8314 1.2885 0.3000 +49282TIP3 H259454 7.657 3.410 1.402 -0.9465 -0.0123 -1.0626 +49283TIP3 OH259455 7.501 1.101 3.423 0.3306 0.3777 -0.7331 +49283TIP3 H159456 7.497 1.013 3.460 -0.5904 0.8958 0.4629 +49283TIP3 H259457 7.411 1.133 3.428 1.2825 3.3871 3.9700 +49284TIP3 OH259458 3.458 9.447 2.252 0.1122 0.0253 0.1195 +49284TIP3 H159459 3.367 9.428 2.231 -0.7122 -0.1180 3.3114 +49284TIP3 H259460 3.481 9.520 2.195 -1.4016 -1.0621 -1.9873 +49285TIP3 OH259461 2.908 6.802 20.646 -0.5378 -0.3074 0.0488 +49285TIP3 H159462 2.916 6.709 20.669 1.3447 0.1006 1.2313 +49285TIP3 H259463 2.865 6.842 20.721 -0.7987 -0.1240 -0.1983 +49286TIP3 OH259464 10.193 2.332 0.556 -0.3722 -0.1956 0.1145 +49286TIP3 H159465 10.184 2.251 0.505 1.6636 -1.9621 2.3242 +49286TIP3 H259466 10.104 2.353 0.583 -0.9559 -1.7169 -0.4911 +49287TIP3 OH259467 4.824 8.928 1.482 0.5860 0.2605 -0.4750 +49287TIP3 H159468 4.826 8.996 1.414 0.3162 1.5141 0.7354 +49287TIP3 H259469 4.734 8.894 1.479 -0.4067 2.5002 1.2871 +49288TIP3 OH259470 6.918 0.260 21.232 0.1923 0.1183 -0.1181 +49288TIP3 H159471 6.835 0.229 21.195 0.0069 1.5082 -0.9627 +49288TIP3 H259472 6.981 0.192 21.211 -0.7393 -1.0310 0.6560 +49289TIP3 OH259473 2.309 8.205 0.005 0.7783 -0.7967 0.4569 +49289TIP3 H159474 2.245 8.228 0.073 0.9997 2.0741 -0.1807 +49289TIP3 H259475 2.392 8.198 0.053 1.0037 1.5874 0.5444 +49290TIP3 OH259476 6.037 9.026 1.076 -1.0127 0.5133 0.5635 +49290TIP3 H159477 6.052 9.120 1.072 1.0390 0.1903 -0.9281 +49290TIP3 H259478 6.067 9.001 1.164 -4.3369 1.5732 2.1408 +49291TIP3 OH259479 5.727 4.443 4.372 0.0573 -0.1077 -0.8165 +49291TIP3 H159480 5.761 4.396 4.296 0.7126 0.1403 -0.6847 +49291TIP3 H259481 5.707 4.531 4.339 -1.1962 -0.4670 -1.0708 +49292TIP3 OH259482 6.942 11.241 0.969 -0.2972 -1.0593 0.1177 +49292TIP3 H159483 6.893 11.285 0.900 -0.5867 0.6749 1.3772 +49292TIP3 H259484 6.878 11.181 1.009 -0.7049 -0.5652 0.2088 +49293TIP3 OH259485 3.514 3.308 2.167 0.1738 0.3986 -0.2592 +49293TIP3 H159486 3.543 3.298 2.257 1.2377 -0.5140 -0.6885 +49293TIP3 H259487 3.594 3.307 2.115 -0.2831 2.5217 -1.1096 +49294TIP3 OH259488 4.974 0.563 1.190 0.3257 -0.0548 0.3378 +49294TIP3 H159489 4.901 0.524 1.142 -1.4873 0.9047 2.1549 +49294TIP3 H259490 4.951 0.551 1.282 1.6885 1.6561 0.9619 +49295TIP3 OH259491 8.136 10.992 21.527 -0.5240 0.1478 -0.2632 +49295TIP3 H159492 8.156 10.927 21.595 1.9362 -1.0415 -1.9922 +49295TIP3 H259493 8.128 11.075 21.575 -0.4067 -0.8872 1.6309 +49296TIP3 OH259494 2.858 3.485 22.012 0.3201 0.2507 -0.3473 +49296TIP3 H159495 2.917 3.411 21.997 -1.0218 -0.9503 0.0350 +49296TIP3 H259496 2.823 3.505 21.925 3.1406 2.7026 -1.0682 +49297TIP3 OH259497 6.920 0.533 21.810 -0.0869 0.0251 -0.4613 +49297TIP3 H159498 6.940 0.627 21.813 -0.1069 0.0904 -1.7138 +49297TIP3 H259499 6.831 0.529 21.773 -0.6990 -0.4437 0.9849 +49298TIP3 OH259500 11.697 0.561 0.046 0.4476 -0.1777 -0.4633 +49298TIP3 H159501 11.626 0.619 0.075 0.0835 -0.5192 -0.6522 +49298TIP3 H259502 11.752 0.616 -0.009 2.3278 1.0815 2.4343 +49299TIP3 OH259503 4.494 10.871 23.204 0.3740 -0.2356 -0.3343 +49299TIP3 H159504 4.434 10.804 23.169 -1.2864 0.3116 1.2845 +49299TIP3 H259505 4.439 10.948 23.217 1.4991 0.4091 0.8760 +49300TIP3 OH259506 6.513 0.633 2.332 -0.0983 -0.5551 -1.0023 +49300TIP3 H159507 6.588 0.683 2.298 1.2515 -0.8644 1.3327 +49300TIP3 H259508 6.542 0.602 2.418 -2.7225 -1.2083 -0.2833 +49301TIP3 OH259509 10.797 0.623 20.010 0.4968 -0.2403 -0.3821 +49301TIP3 H159510 10.753 0.538 20.004 -0.3231 0.1328 0.1947 +49301TIP3 H259511 10.802 0.653 19.920 -1.3699 0.1635 -0.3921 +49302TIP3 OH259512 3.609 7.091 20.603 0.1677 -0.3897 0.4418 +49302TIP3 H159513 3.593 7.141 20.683 1.1073 -0.7448 0.8708 +49302TIP3 H259514 3.542 7.122 20.542 -0.3135 0.1809 1.2263 +49303TIP3 OH259515 2.280 2.290 2.040 0.3012 0.5413 -0.0917 +49303TIP3 H159516 2.251 2.326 1.956 1.1344 -0.1661 -0.7008 +49303TIP3 H259517 2.352 2.347 2.066 0.6240 0.2383 -0.3061 +49304TIP3 OH259518 5.277 9.651 1.322 -0.1331 -0.7869 -0.4871 +49304TIP3 H159519 5.274 9.681 1.231 -1.3720 0.1464 -0.1668 +49304TIP3 H259520 5.210 9.583 1.326 -0.9915 0.0607 0.0017 +49305TIP3 OH259521 5.778 11.678 2.397 0.0105 -0.1255 -0.1413 +49305TIP3 H159522 5.686 11.672 2.369 0.1454 -0.3054 -0.5517 +49305TIP3 H259523 5.774 11.666 2.492 -0.5020 0.9631 -0.0055 +49306TIP3 OH259524 2.515 7.177 2.158 0.8001 0.3173 0.0625 +49306TIP3 H159525 2.480 7.142 2.076 0.3272 -2.2974 1.2769 +49306TIP3 H259526 2.437 7.204 2.207 0.7898 -1.2102 0.9294 +49307TIP3 OH259527 7.771 8.699 2.662 -0.0700 -0.3011 0.0232 +49307TIP3 H159528 7.841 8.727 2.603 -0.1429 -0.6070 -0.2103 +49307TIP3 H259529 7.808 8.625 2.710 -0.7092 -1.4016 -1.1290 +49308TIP3 OH259530 1.874 6.067 3.563 -0.0617 0.1268 0.6042 +49308TIP3 H159531 1.797 6.024 3.602 -0.0942 -0.7025 -0.3275 +49308TIP3 H259532 1.861 6.057 3.469 2.2816 -2.1111 0.4047 +49309TIP3 OH259533 7.412 8.128 23.232 -0.8760 -0.7089 0.7023 +49309TIP3 H159534 7.430 8.058 23.169 0.1672 1.1767 -1.2149 +49309TIP3 H259535 7.372 8.083 23.307 1.4470 -3.6214 0.3936 +49310TIP3 OH259536 3.639 5.818 1.710 0.6211 -0.3626 0.1285 +49310TIP3 H159537 3.687 5.881 1.657 2.5950 0.4326 2.6717 +49310TIP3 H259538 3.550 5.854 1.714 0.6411 0.0104 -1.8208 +49311TIP3 OH259539 1.715 6.930 2.874 0.4592 -0.1147 -0.2781 +49311TIP3 H159540 1.707 7.023 2.899 -0.1605 -0.2474 0.0485 +49311TIP3 H259541 1.698 6.930 2.780 -0.6307 -0.0122 -0.1016 +49312TIP3 OH259542 3.492 7.377 20.468 0.1383 -0.1638 -0.0537 +49312TIP3 H159543 3.417 7.345 20.418 2.3642 -2.4394 -2.2531 +49312TIP3 H259544 3.498 7.470 20.445 -0.7319 -0.4571 -1.5974 +49313TIP3 OH259545 0.121 6.438 19.570 0.4165 0.5133 0.2107 +49313TIP3 H159546 0.215 6.424 19.570 0.4018 0.3250 -1.0292 +49313TIP3 H259547 0.085 6.353 19.598 0.5958 0.5161 0.4576 +49314TIP3 OH259548 6.050 2.271 21.165 -0.0470 0.4300 -0.3646 +49314TIP3 H159549 6.031 2.197 21.108 -1.1287 0.2634 0.1812 +49314TIP3 H259550 5.982 2.335 21.143 -0.3685 0.4331 0.5997 +49315TIP3 OH259551 11.449 0.807 23.343 0.4713 0.3211 0.0342 +49315TIP3 H159552 11.411 0.895 23.339 -0.3374 -0.0506 -2.3731 +49315TIP3 H259553 11.390 0.758 23.400 -0.9679 0.5443 -1.2073 +49316TIP3 OH259554 5.083 6.508 22.156 0.0093 0.3425 -0.1230 +49316TIP3 H159555 5.125 6.434 22.198 -1.1017 -0.6504 -0.6996 +49316TIP3 H259556 5.010 6.470 22.106 0.7511 1.5450 -2.2675 +49317TIP3 OH259557 4.229 6.567 21.814 0.2864 -0.2292 0.1467 +49317TIP3 H159558 4.216 6.585 21.721 0.6643 -1.2355 -0.1111 +49317TIP3 H259559 4.238 6.654 21.854 -1.1004 0.2667 -0.5514 +49318TIP3 OH259560 11.621 3.628 23.351 -0.2152 -0.6423 0.0304 +49318TIP3 H159561 11.664 3.565 23.408 -1.3204 -1.0594 0.4320 +49318TIP3 H259562 11.638 3.713 23.392 -0.2851 -0.8573 0.5151 +49319TIP3 OH259563 8.518 8.593 2.071 -0.1180 0.0379 -1.0405 +49319TIP3 H159564 8.463 8.595 1.993 -1.6659 2.4566 0.0100 +49319TIP3 H259565 8.462 8.625 2.141 0.9690 -2.7760 1.3219 +49320TIP3 OH259566 0.760 4.950 2.926 -0.1416 0.1722 0.0765 +49320TIP3 H159567 0.790 5.004 2.999 1.7329 -1.0491 0.2731 +49320TIP3 H259568 0.769 4.860 2.957 0.4847 -0.3728 -1.5679 +49321TIP3 OH259569 3.749 4.763 1.065 -0.1158 0.2865 -0.0628 +49321TIP3 H159570 3.744 4.840 1.121 -0.7917 -0.1816 0.5418 +49321TIP3 H259571 3.658 4.737 1.051 0.1241 -0.8137 0.3333 +49322TIP3 OH259572 5.292 10.587 19.739 -0.7292 -0.2890 0.3835 +49322TIP3 H159573 5.365 10.544 19.784 -0.1217 0.2046 -0.1108 +49322TIP3 H259574 5.333 10.656 19.687 -1.4012 -0.8205 -0.9164 +49323TIP3 OH259575 3.344 1.882 21.120 0.3498 -0.2307 0.2355 +49323TIP3 H159576 3.419 1.921 21.165 0.9181 0.8522 -1.5152 +49323TIP3 H259577 3.374 1.795 21.093 0.1645 -0.6957 1.4621 +49324TIP3 OH259578 4.770 7.639 1.126 0.3830 0.1415 0.3516 +49324TIP3 H159579 4.705 7.610 1.190 -0.0872 1.5329 0.5445 +49324TIP3 H259580 4.847 7.662 1.178 0.5408 -0.1857 0.2630 +49325TIP3 OH259581 6.941 4.465 23.176 0.5875 -0.0135 -0.4610 +49325TIP3 H159582 7.010 4.409 23.211 -0.1205 0.1499 1.2809 +49325TIP3 H259583 6.985 4.522 23.114 2.0285 0.1407 0.6662 +49326TIP3 OH259584 5.664 0.398 20.394 -0.9041 -0.0096 -0.1029 +49326TIP3 H159585 5.656 0.414 20.488 -1.0326 2.1666 -0.4234 +49326TIP3 H259586 5.753 0.423 20.373 -0.8957 -0.4318 -0.5773 +49327TIP3 OH259587 1.753 0.624 2.414 0.0773 0.4898 0.0638 +49327TIP3 H159588 1.760 0.672 2.496 -0.4079 1.0799 -0.2209 +49327TIP3 H259589 1.702 0.546 2.435 3.3239 -1.5001 1.1683 +49328TIP3 OH259590 9.919 8.579 20.196 -0.3840 0.9371 0.4305 +49328TIP3 H159591 9.898 8.660 20.150 -1.4724 -0.0137 -0.8078 +49328TIP3 H259592 9.835 8.534 20.205 0.2415 -0.1850 0.8522 +49329TIP3 OH259593 8.320 6.008 2.386 -0.1142 0.0357 0.2878 +49329TIP3 H159594 8.330 5.927 2.337 0.2631 0.4308 -0.2982 +49329TIP3 H259595 8.323 5.981 2.478 0.9849 -0.5060 0.1099 +49330TIP3 OH259596 5.720 9.306 22.938 -0.3204 -0.0627 0.2278 +49330TIP3 H159597 5.652 9.283 23.001 -1.4883 1.7029 -0.3333 +49330TIP3 H259598 5.685 9.279 22.853 -0.5120 1.1748 -0.1086 +49331TIP3 OH259599 5.306 1.700 21.971 -0.7629 -0.0468 0.3151 +49331TIP3 H159600 5.217 1.669 21.988 -0.3777 -0.9219 0.8281 +49331TIP3 H259601 5.295 1.788 21.935 -1.7344 0.9885 2.9293 +49332TIP3 OH259602 1.883 9.589 4.146 0.4742 -0.7102 0.1441 +49332TIP3 H159603 1.940 9.622 4.215 -1.2473 0.7087 0.9704 +49332TIP3 H259604 1.913 9.634 4.066 1.7832 -1.5452 0.1386 +49333TIP3 OH259605 6.593 1.736 23.160 -0.0203 -0.2222 -0.4760 +49333TIP3 H159606 6.660 1.715 23.225 0.6974 0.4831 -0.9686 +49333TIP3 H259607 6.510 1.709 23.201 0.6529 -2.0843 -0.2851 +49334TIP3 OH259608 4.383 2.217 1.703 -0.2452 -0.2135 -0.2605 +49334TIP3 H159609 4.443 2.159 1.656 -1.3144 -2.0681 0.5612 +49334TIP3 H259610 4.429 2.236 1.785 -0.8791 -1.9433 0.5362 +49335TIP3 OH259611 5.730 10.487 22.935 0.1767 -0.0067 -0.7117 +49335TIP3 H159612 5.800 10.501 22.999 0.2627 0.2394 -0.8531 +49335TIP3 H259613 5.696 10.575 22.919 0.7347 0.0531 -1.6457 +49336TIP3 OH259614 8.384 6.690 20.520 0.1193 -0.2460 -0.0340 +49336TIP3 H159615 8.407 6.783 20.518 0.3688 -0.3044 0.0947 +49336TIP3 H259616 8.459 6.645 20.481 0.4102 -0.4693 0.7575 +49337TIP3 OH259617 8.438 3.798 2.439 0.2565 0.4300 0.2039 +49337TIP3 H159618 8.469 3.707 2.443 0.0224 0.3693 0.7735 +49337TIP3 H259619 8.344 3.790 2.422 0.5218 0.6123 -1.4854 +49338TIP3 OH259620 3.014 11.118 2.765 0.6590 -0.3244 0.0580 +49338TIP3 H159621 3.070 11.084 2.834 1.5127 2.3484 0.7968 +49338TIP3 H259622 2.944 11.165 2.811 -0.1928 -0.6148 -0.8910 +49339TIP3 OH259623 0.350 7.187 21.893 -0.4351 -0.0095 0.0864 +49339TIP3 H159624 0.395 7.256 21.845 0.5303 -0.7406 -0.0973 +49339TIP3 H259625 0.305 7.136 21.825 -1.1062 0.4143 0.2154 +49340TIP3 OH259626 0.089 0.382 2.100 0.4930 -0.4949 -0.6517 +49340TIP3 H159627 0.034 0.341 2.033 0.5293 0.0935 -1.0579 +49340TIP3 H259628 0.173 0.338 2.093 0.6877 -0.0213 -1.4267 +49341TIP3 OH259629 8.866 3.717 1.807 0.2835 -0.3442 -0.0168 +49341TIP3 H159630 8.928 3.783 1.777 1.9639 -1.3253 1.1560 +49341TIP3 H259631 8.918 3.638 1.818 -1.6659 -1.9467 -1.4294 +49342TIP3 OH259632 8.734 6.192 22.636 -0.4190 -0.1599 -0.2523 +49342TIP3 H159633 8.787 6.271 22.645 -1.5184 0.5022 0.5922 +49342TIP3 H259634 8.645 6.220 22.657 -0.5302 -2.0483 2.1590 +49343TIP3 OH259635 9.192 1.580 0.317 -0.5676 -0.5961 -0.5051 +49343TIP3 H159636 9.197 1.536 0.402 0.2059 -0.8111 -0.6538 +49343TIP3 H259637 9.249 1.528 0.260 0.3069 0.5448 -0.7057 +49344TIP3 OH259638 2.629 10.479 3.735 0.2960 0.3275 0.2202 +49344TIP3 H159639 2.575 10.549 3.697 -1.3753 -0.9906 0.0617 +49344TIP3 H259640 2.608 10.481 3.828 1.6739 1.2187 0.5382 +49345TIP3 OH259641 4.886 1.260 22.034 -0.1731 -0.3795 -1.2599 +49345TIP3 H159642 4.798 1.235 22.006 -0.9226 0.7784 -0.0575 +49345TIP3 H259643 4.923 1.305 21.959 -0.7831 -0.4610 -1.6211 +49346TIP3 OH259644 2.050 2.253 1.263 0.5154 0.1350 -0.1952 +49346TIP3 H159645 1.966 2.209 1.268 0.2700 0.5862 -0.2612 +49346TIP3 H259646 2.030 2.338 1.223 0.8954 0.5008 0.3742 +49347TIP3 OH259647 1.329 5.502 22.829 0.1099 -0.0392 -0.9451 +49347TIP3 H159648 1.399 5.458 22.878 -0.6958 -0.8258 -0.4507 +49347TIP3 H259649 1.372 5.574 22.784 1.2161 -0.4458 -0.5715 +49348TIP3 OH259650 2.483 5.615 1.879 0.7886 0.1663 0.2519 +49348TIP3 H159651 2.411 5.561 1.909 0.7970 -0.0365 -0.0846 +49348TIP3 H259652 2.495 5.680 1.948 0.1624 0.3170 0.2278 +49349TIP3 OH259653 3.358 1.075 1.541 0.1318 0.0318 0.1478 +49349TIP3 H159654 3.305 0.998 1.520 0.5343 -0.7434 1.7899 +49349TIP3 H259655 3.304 1.126 1.602 0.3710 0.3974 0.0560 +49350TIP3 OH259656 9.651 6.145 22.506 0.3001 0.5368 -0.0793 +49350TIP3 H159657 9.575 6.182 22.551 1.4414 1.9519 0.7521 +49350TIP3 H259658 9.669 6.207 22.435 1.0585 0.5516 0.1195 +49351TIP3 OH259659 3.964 1.730 22.837 -0.5285 0.4888 0.5498 +49351TIP3 H159660 4.037 1.765 22.889 0.5249 -1.0350 0.1935 +49351TIP3 H259661 3.981 1.760 22.748 0.3009 -0.7244 0.2692 +49352TIP3 OH259662 5.759 8.190 22.197 0.1004 -0.3085 -0.1567 +49352TIP3 H159663 5.719 8.242 22.128 1.4364 -0.4337 -1.0594 +49352TIP3 H259664 5.794 8.113 22.151 -0.8456 -1.4728 0.9787 +49353TIP3 OH259665 0.278 0.364 23.432 0.4495 0.2833 0.1320 +49353TIP3 H159666 0.317 0.450 23.415 1.0606 0.5951 2.6782 +49353TIP3 H259667 0.313 0.307 23.364 -1.1443 2.3017 -2.5537 +49354TIP3 OH259668 8.365 5.216 3.083 -0.3626 0.2100 0.2775 +49354TIP3 H159669 8.378 5.122 3.096 -2.4617 -0.1885 -0.1696 +49354TIP3 H259670 8.404 5.256 3.161 2.0739 -0.8322 -0.2973 +49355TIP3 OH259671 4.992 10.130 0.580 -0.2517 0.4509 -0.0970 +49355TIP3 H159672 4.968 10.176 0.660 -2.0122 1.1313 -0.9539 +49355TIP3 H259673 4.979 10.194 0.510 0.1546 -0.4594 -1.0382 +49356TIP3 OH259674 3.039 6.953 20.460 0.3920 -0.4293 0.1566 +49356TIP3 H159675 3.103 6.989 20.522 0.5899 0.2236 -0.4163 +49356TIP3 H259676 2.981 6.899 20.514 -0.5348 1.5235 1.2408 +49357TIP3 OH259677 7.552 11.193 21.010 -0.1407 0.1138 -0.0811 +49357TIP3 H159678 7.470 11.165 20.969 -0.3145 -0.5920 0.7298 +49357TIP3 H259679 7.620 11.157 20.953 -0.3418 -2.3292 1.0768 +49358TIP3 OH259680 1.482 2.550 21.224 -0.0437 -0.2289 -0.5302 +49358TIP3 H159681 1.397 2.581 21.193 -0.1133 0.7088 0.5298 +49358TIP3 H259682 1.539 2.627 21.220 0.2421 -0.3654 0.5640 +49359TIP3 OH259683 8.655 1.747 0.429 -0.4441 -0.2369 0.0823 +49359TIP3 H159684 8.672 1.748 0.335 0.6278 -0.8243 0.2572 +49359TIP3 H259685 8.574 1.696 0.438 0.8401 -2.5135 -0.3528 +49360TIP3 OH259686 6.357 5.475 19.998 0.7007 0.4581 -0.4097 +49360TIP3 H159687 6.357 5.446 20.090 0.8184 -1.0222 -0.8433 +49360TIP3 H259688 6.312 5.559 20.000 -1.0733 -0.4452 0.7584 +49361TIP3 OH259689 3.863 10.565 21.633 -0.3395 0.1175 0.1224 +49361TIP3 H159690 3.859 10.650 21.590 -0.2126 0.0200 -0.0809 +49361TIP3 H259691 3.780 10.557 21.680 0.6203 1.4714 2.2391 +49362TIP3 OH259692 9.195 3.618 20.496 0.1093 0.0704 0.5434 +49362TIP3 H159693 9.224 3.611 20.587 -0.3628 -1.5423 0.6151 +49362TIP3 H259694 9.274 3.602 20.445 -0.0163 -1.2440 0.7140 +49363TIP3 OH259695 8.598 10.729 21.718 -0.1781 0.2878 0.4860 +49363TIP3 H159696 8.547 10.671 21.775 -0.7947 0.5430 0.2149 +49363TIP3 H259697 8.678 10.747 21.766 -0.3678 -0.0913 0.9502 +49364TIP3 OH259698 2.553 10.767 2.195 0.1544 0.0342 -0.0855 +49364TIP3 H159699 2.646 10.755 2.218 -0.1913 -3.6743 -0.0889 +49364TIP3 H259700 2.555 10.798 2.105 1.3671 1.1588 0.2933 +49365TIP3 OH259701 9.499 3.351 22.765 -0.4578 -0.2083 -0.5540 +49365TIP3 H159702 9.505 3.444 22.746 -0.3806 -0.3382 -1.2068 +49365TIP3 H259703 9.484 3.346 22.859 0.7555 0.4244 -0.3119 +49366TIP3 OH259704 0.924 2.080 21.537 0.1147 -0.1528 -0.0180 +49366TIP3 H159705 0.947 2.112 21.624 4.3670 -1.4039 -0.4686 +49366TIP3 H259706 0.961 2.144 21.477 0.7241 -1.2720 -0.8807 +49367TIP3 OH259707 11.077 10.527 2.153 0.2656 0.3966 -0.2729 +49367TIP3 H159708 11.033 10.599 2.107 0.6061 0.6932 -0.1447 +49367TIP3 H259709 11.027 10.449 2.129 0.2470 0.5918 -0.8871 +49368TIP3 OH259710 9.274 8.728 20.596 0.1739 -0.3132 -0.1875 +49368TIP3 H159711 9.227 8.689 20.670 0.7693 2.4070 1.7632 +49368TIP3 H259712 9.358 8.681 20.595 0.1528 -0.4073 0.8725 +49369TIP3 OH259713 7.100 8.449 1.608 -0.0214 -0.3948 -0.2144 +49369TIP3 H159714 7.191 8.436 1.582 0.2844 0.8278 0.2234 +49369TIP3 H259715 7.064 8.360 1.611 1.0920 -0.8787 -0.5930 +49370TIP3 OH259716 2.258 7.731 20.760 -0.3208 -0.3415 -0.4835 +49370TIP3 H159717 2.214 7.651 20.731 -0.7884 -0.5017 0.6202 +49370TIP3 H259718 2.191 7.799 20.756 -0.6261 -0.5200 0.8882 +49371TIP3 OH259719 1.806 11.704 2.732 -0.3135 0.9646 0.1995 +49371TIP3 H159720 1.866 11.642 2.774 -1.5194 -1.2670 -1.1921 +49371TIP3 H259721 1.738 11.719 2.798 0.2790 1.2978 0.7509 +49372TIP3 OH259722 7.386 5.702 0.241 -0.2016 -0.1748 -0.3550 +49372TIP3 H159723 7.476 5.685 0.269 -0.0921 -0.0476 -0.6240 +49372TIP3 H259724 7.339 5.620 0.257 0.4824 -1.0264 -2.3434 +49373TIP3 OH259725 9.198 1.830 21.111 -0.0471 0.2577 -0.3347 +49373TIP3 H159726 9.180 1.784 21.030 -0.7170 -0.4939 0.2257 +49373TIP3 H259727 9.123 1.889 21.123 -0.5578 -0.5104 0.3409 +49374TIP3 OH259728 4.159 1.017 0.868 0.3874 0.6708 0.1502 +49374TIP3 H159729 4.124 1.094 0.822 -0.0487 0.0261 -0.6377 +49374TIP3 H259730 4.123 1.023 0.956 0.8244 1.6722 0.2666 +49375TIP3 OH259731 4.776 6.467 19.852 0.5610 -0.0141 -0.4556 +49375TIP3 H159732 4.780 6.486 19.758 2.2227 0.2156 -0.3596 +49375TIP3 H259733 4.753 6.374 19.857 -1.9920 0.5241 -1.0149 +49376TIP3 OH259734 7.769 1.010 22.136 0.2876 -0.6457 -0.3736 +49376TIP3 H159735 7.768 0.932 22.191 1.5671 -0.3559 0.0912 +49376TIP3 H259736 7.689 1.003 22.083 1.5898 -3.6152 -2.2465 +49377TIP3 OH259737 0.713 4.635 0.878 -0.0295 0.2893 -0.0910 +49377TIP3 H159738 0.720 4.727 0.903 2.8467 0.2877 -0.5486 +49377TIP3 H259739 0.784 4.621 0.815 -1.2126 -1.9438 -1.0532 +49378TIP3 OH259740 9.911 8.281 3.424 0.1642 0.3897 0.0210 +49378TIP3 H159741 9.935 8.373 3.440 1.4591 -0.0834 1.0287 +49378TIP3 H259742 9.984 8.247 3.371 0.1472 -0.2754 0.4160 +49379TIP3 OH259743 8.311 2.482 0.687 -0.1327 -0.2827 -0.5142 +49379TIP3 H159744 8.363 2.435 0.622 -0.3809 -0.4109 -0.6205 +49379TIP3 H259745 8.267 2.413 0.737 1.1681 -0.2600 0.7356 +49380TIP3 OH259746 2.516 6.870 3.252 0.1393 0.6290 -0.1343 +49380TIP3 H159747 2.467 6.795 3.217 1.3018 -0.6887 0.9319 +49380TIP3 H259748 2.565 6.833 3.326 0.6055 2.5047 0.5299 +49381TIP3 OH259749 3.836 2.018 0.552 -0.1617 0.0996 -0.2852 +49381TIP3 H159750 3.828 1.944 0.492 -0.0514 0.5420 -0.8615 +49381TIP3 H259751 3.839 1.979 0.639 0.2884 -0.5922 -0.6041 +49382TIP3 OH259752 5.236 0.467 3.495 -0.6375 -0.1426 0.0658 +49382TIP3 H159753 5.195 0.514 3.423 1.5645 -0.0747 -1.2448 +49382TIP3 H259754 5.271 0.536 3.552 -0.6976 -0.1949 0.1666 +49383TIP3 OH259755 8.840 9.662 1.299 -0.0591 0.1215 0.5292 +49383TIP3 H159756 8.761 9.661 1.352 -0.0220 0.8130 0.5978 +49383TIP3 H259757 8.902 9.716 1.348 1.2972 -2.2733 1.6572 +49384TIP3 OH259758 6.805 10.588 2.565 0.0343 -0.1754 0.3106 +49384TIP3 H159759 6.896 10.561 2.578 -0.2025 -0.4308 1.5984 +49384TIP3 H259760 6.804 10.628 2.479 0.8879 -2.2197 -0.7227 +49385TIP3 OH259761 4.619 2.333 0.100 0.0004 0.0045 0.3563 +49385TIP3 H159762 4.597 2.426 0.110 1.4725 0.4358 -0.1615 +49385TIP3 H259763 4.604 2.295 0.186 0.4549 0.9593 0.8714 +49386TIP3 OH259764 9.727 6.989 3.799 -0.0454 -0.1740 -0.1600 +49386TIP3 H159765 9.805 6.937 3.779 -0.5824 -1.9082 1.8783 +49386TIP3 H259766 9.760 7.074 3.826 1.3618 -1.3863 2.2812 +49387TIP3 OH259767 6.404 2.087 21.056 0.8912 -0.2898 -0.1173 +49387TIP3 H159768 6.496 2.099 21.078 1.0810 -1.4260 -0.2332 +49387TIP3 H259769 6.398 2.111 20.963 1.2035 -0.8141 -0.2776 +49388TIP3 OH259770 6.004 10.294 22.920 0.0923 0.1532 -0.4962 +49388TIP3 H159771 5.992 10.248 22.837 -1.0978 0.5604 -0.5709 +49388TIP3 H259772 6.059 10.369 22.898 -0.6029 0.5168 -1.0216 +49389TIP3 OH259773 7.007 4.266 1.477 -0.0733 -0.5601 -0.0390 +49389TIP3 H159774 7.065 4.269 1.553 0.3018 1.6822 -0.3547 +49389TIP3 H259775 6.991 4.358 1.455 -2.0924 -1.1303 -1.2259 +49390TIP3 OH259776 9.470 2.382 23.428 -0.2450 0.1145 0.2373 +49390TIP3 H159777 9.456 2.318 23.357 -0.6465 1.1873 -0.6870 +49390TIP3 H259778 9.561 2.368 23.454 0.1598 0.1939 -1.0255 +49391TIP3 OH259779 8.341 2.490 21.518 0.2027 0.1601 -0.3194 +49391TIP3 H159780 8.386 2.406 21.518 -0.8665 -0.4317 -0.7049 +49391TIP3 H259781 8.410 2.555 21.504 0.9998 -0.6698 -0.2905 +49392TIP3 OH259782 4.591 2.818 3.698 -0.0909 0.8204 -0.9770 +49392TIP3 H159783 4.565 2.909 3.687 -0.2223 0.6755 -1.9749 +49392TIP3 H259784 4.680 2.822 3.733 -0.1371 1.3284 -0.9134 +49393TIP3 OH259785 8.525 6.333 21.569 0.0398 -0.0441 -0.5318 +49393TIP3 H159786 8.496 6.284 21.646 0.9478 -0.0862 -0.2055 +49393TIP3 H259787 8.460 6.404 21.560 -1.1817 -1.1582 -0.9038 +49394TIP3 OH259788 8.836 10.871 3.152 0.3919 -0.1110 -0.0639 +49394TIP3 H159789 8.807 10.922 3.227 -1.4144 -0.3260 -0.5665 +49394TIP3 H259790 8.921 10.836 3.178 0.8430 1.6650 0.9796 +49395TIP3 OH259791 10.693 4.157 1.122 -0.0896 0.0932 0.3564 +49395TIP3 H159792 10.726 4.247 1.118 -0.1120 0.2639 2.5922 +49395TIP3 H259793 10.770 4.104 1.140 -0.1514 -0.2910 -0.4742 +49396TIP3 OH259794 9.153 0.883 22.133 0.5454 0.5680 -0.3310 +49396TIP3 H159795 9.133 0.805 22.082 1.3167 -0.9366 1.5406 +49396TIP3 H259796 9.088 0.948 22.105 -0.7646 -1.0573 -1.2244 +49397TIP3 OH259797 6.773 0.568 19.611 0.2684 -0.2362 0.4792 +49397TIP3 H159798 6.786 0.513 19.688 0.9588 -0.7188 0.0275 +49397TIP3 H259799 6.845 0.631 19.614 -0.7411 0.9181 1.2077 +49398TIP3 OH259800 3.303 4.282 0.293 -0.7562 -0.0186 0.1292 +49398TIP3 H159801 3.384 4.306 0.338 -1.1116 -0.3813 0.9719 +49398TIP3 H259802 3.244 4.356 0.307 -1.2478 -0.6005 1.2263 +49399TIP3 OH259803 10.031 7.920 3.168 0.1555 -0.4809 0.2274 +49399TIP3 H159804 10.080 7.956 3.242 -0.8685 1.5531 -0.0112 +49399TIP3 H259805 10.069 7.834 3.154 2.0190 0.0515 1.5696 +49400TIP3 OH259806 5.288 2.190 1.591 0.0450 0.4863 -0.1364 +49400TIP3 H159807 5.373 2.201 1.633 0.6884 1.3661 -1.5757 +49400TIP3 H259808 5.289 2.253 1.518 -1.9943 0.7895 0.0434 +49401TIP3 OH259809 9.770 2.442 21.945 -0.2978 0.3950 -0.2863 +49401TIP3 H159810 9.710 2.510 21.977 -1.1850 -0.3893 -0.2389 +49401TIP3 H259811 9.853 2.488 21.931 -1.3991 1.9461 -2.2156 +49402TIP3 OH259812 2.844 9.507 22.178 0.5151 -0.2234 0.1918 +49402TIP3 H159813 2.771 9.535 22.234 0.1134 -0.7135 -0.0789 +49402TIP3 H259814 2.907 9.579 22.183 0.1951 0.0261 0.7550 +49403TIP3 OH259815 7.104 3.976 20.142 -0.4955 0.3820 0.5321 +49403TIP3 H159816 7.042 3.972 20.215 -1.0169 -4.1410 0.1757 +49403TIP3 H259817 7.048 3.977 20.064 0.0349 2.1406 0.1370 +49404TIP3 OH259818 11.629 10.102 20.068 -0.4841 -0.9399 0.0962 +49404TIP3 H159819 11.663 10.185 20.102 -0.1042 -1.2848 0.5636 +49404TIP3 H259820 11.672 10.091 19.984 -0.8108 -0.4846 -0.1380 +49405TIP3 OH259821 10.400 8.467 1.022 0.1184 0.3761 -0.3184 +49405TIP3 H159822 10.357 8.454 1.107 -1.4803 -0.5359 -1.2123 +49405TIP3 H259823 10.428 8.379 0.996 1.7784 0.8259 -0.1923 +49406TIP3 OH259824 0.945 7.720 22.986 0.5425 0.4740 -0.0213 +49406TIP3 H159825 0.960 7.648 23.046 -1.1578 0.2634 0.2190 +49406TIP3 H259826 0.860 7.701 22.946 1.2182 1.0545 -1.8616 +49407TIP3 OH259827 0.134 5.255 2.532 -0.0527 0.3858 0.3244 +49407TIP3 H159828 0.203 5.220 2.476 0.3084 2.1152 -0.4021 +49407TIP3 H259829 0.101 5.180 2.580 1.1744 -0.7748 -0.5687 +49408TIP3 OH259830 3.358 8.805 1.890 -0.0452 -0.4660 0.1619 +49408TIP3 H159831 3.385 8.847 1.808 -3.9657 1.3803 -0.3850 +49408TIP3 H259832 3.401 8.858 1.958 -0.0234 0.6134 -0.6495 +49409TIP3 OH259833 3.080 9.676 22.185 0.3631 -0.2222 -0.2693 +49409TIP3 H159834 3.092 9.671 22.090 -1.6004 1.5175 -0.7049 +49409TIP3 H259835 3.102 9.767 22.207 -0.9037 -0.0971 0.6080 +49410TIP3 OH259836 10.823 6.104 0.690 -0.1337 0.2510 -0.2435 +49410TIP3 H159837 10.745 6.158 0.676 -0.5801 -0.6292 -1.2899 +49410TIP3 H259838 10.790 6.016 0.706 0.6290 -0.1019 -0.5208 +49411TIP3 OH259839 0.633 10.404 3.326 0.1508 -0.1068 -0.3756 +49411TIP3 H159840 0.715 10.366 3.358 -0.3159 -0.2813 0.6494 +49411TIP3 H259841 0.608 10.346 3.254 0.7070 -0.3086 -0.4156 +49412TIP3 OH259842 9.414 9.591 22.113 -0.3202 -0.1186 -0.1200 +49412TIP3 H159843 9.496 9.560 22.152 -0.1957 1.5952 1.0853 +49412TIP3 H259844 9.354 9.516 22.120 0.7500 -0.9784 0.1548 +49413TIP3 OH259845 7.939 1.574 1.965 -0.4144 0.1786 0.1996 +49413TIP3 H159846 7.937 1.667 1.989 -2.5201 0.2261 0.0772 +49413TIP3 H259847 8.020 1.564 1.915 -0.5238 2.1476 -0.4688 +49414TIP3 OH259848 10.519 5.628 18.786 0.5474 0.3346 0.6650 +49414TIP3 H159849 10.613 5.645 18.800 1.1764 -2.0239 -0.2830 +49414TIP3 H259850 10.516 5.544 18.741 -2.0680 0.2457 0.8553 +49415TIP3 OH259851 0.073 11.503 21.550 -0.2548 0.1754 0.0936 +49415TIP3 H159852 -0.021 11.516 21.539 0.0850 1.1908 -1.9335 +49415TIP3 H259853 0.087 11.513 21.644 -2.0519 0.7500 0.3431 +49416TIP3 OH259854 6.057 7.464 23.182 -0.0330 0.0110 -0.1591 +49416TIP3 H159855 5.984 7.410 23.151 0.9145 -1.7853 0.5942 +49416TIP3 H259856 6.024 7.504 23.263 -0.3647 -0.3751 -0.0976 +49417TIP3 OH259857 1.437 3.700 20.583 -0.4622 0.0385 0.2500 +49417TIP3 H159858 1.413 3.669 20.670 0.2658 -0.3498 0.3217 +49417TIP3 H259859 1.532 3.712 20.587 -0.5585 1.0533 -0.1673 +49418TIP3 OH259860 10.253 2.661 1.311 0.0859 0.3717 0.1128 +49418TIP3 H159861 10.204 2.652 1.229 -0.0250 0.0209 0.2159 +49418TIP3 H259862 10.341 2.687 1.284 -0.3805 1.8798 -0.0307 +49419TIP3 OH259863 8.840 0.212 22.577 -0.4079 -0.2722 -0.1877 +49419TIP3 H159864 8.856 0.118 22.569 -1.3363 -0.4412 -0.2164 +49419TIP3 H259865 8.833 0.228 22.671 0.0615 -0.1742 -0.1692 +49420TIP3 OH259866 10.562 10.588 21.120 -0.2532 0.3102 0.1145 +49420TIP3 H159867 10.497 10.646 21.079 1.0803 2.0135 0.2854 +49420TIP3 H259868 10.638 10.593 21.061 0.5213 0.1817 1.0848 +49421TIP3 OH259869 4.309 3.842 4.489 0.3627 0.6733 0.3261 +49421TIP3 H159870 4.257 3.859 4.568 0.0333 0.3317 0.1879 +49421TIP3 H259871 4.353 3.925 4.471 0.0291 0.9082 0.5688 +49422TIP3 OH259872 9.970 4.303 2.267 0.2340 0.3570 0.1227 +49422TIP3 H159873 9.980 4.383 2.215 -0.0563 1.1579 1.2490 +49422TIP3 H259874 10.059 4.269 2.277 0.2484 -0.0325 -1.2084 +49423TIP3 OH259875 10.740 7.438 1.527 0.6033 0.5781 -0.0349 +49423TIP3 H159876 10.833 7.430 1.505 0.7022 -0.1592 0.6038 +49423TIP3 H259877 10.738 7.492 1.606 0.5426 0.0789 0.3088 +49424TIP3 OH259878 0.240 8.501 0.773 -0.9941 0.5977 -1.0557 +49424TIP3 H159879 0.224 8.550 0.854 1.7305 2.2151 -1.3389 +49424TIP3 H259880 0.270 8.415 0.802 -0.8784 0.8680 -0.3546 +49425TIP3 OH259881 4.076 8.803 3.770 0.0854 0.0573 0.1041 +49425TIP3 H159882 4.102 8.775 3.682 -1.8665 0.8283 -0.7838 +49425TIP3 H259883 4.154 8.843 3.807 1.3855 -1.6208 -0.6709 +49426TIP3 OH259884 0.362 7.977 22.595 -0.1332 0.2270 0.3255 +49426TIP3 H159885 0.319 8.041 22.539 0.5347 0.4986 0.1083 +49426TIP3 H259886 0.298 7.957 22.663 -0.2844 1.2572 0.4920 +49427TIP3 OH259887 2.111 9.543 23.171 0.2436 -0.4013 -0.7677 +49427TIP3 H159888 2.108 9.464 23.226 0.2938 0.1124 -0.0038 +49427TIP3 H259889 2.174 9.600 23.215 1.2629 -0.4761 -2.0721 +49428TIP3 OH259890 9.611 8.869 21.214 0.0128 0.3532 -0.0935 +49428TIP3 H159891 9.621 8.799 21.279 -0.7680 1.2361 1.0303 +49428TIP3 H259892 9.664 8.941 21.248 0.9476 0.2655 -1.3236 +49429TIP3 OH259893 10.190 11.105 0.087 0.3213 -0.7999 -0.4659 +49429TIP3 H159894 10.165 11.187 0.043 0.7598 -0.6151 -0.3710 +49429TIP3 H259895 10.284 11.097 0.073 0.4582 -0.7678 0.3910 +49430TIP3 OH259896 6.651 11.483 20.789 0.4664 0.2142 -0.1150 +49430TIP3 H159897 6.591 11.429 20.841 -0.2281 0.7759 -0.3228 +49430TIP3 H259898 6.738 11.461 20.823 0.0834 0.0041 0.7694 +49431TIP3 OH259899 2.148 10.941 1.525 0.2497 -0.3506 -0.2802 +49431TIP3 H159900 2.072 10.999 1.518 0.2512 -0.1511 1.0897 +49431TIP3 H259901 2.112 10.853 1.513 -0.6683 -0.4785 2.7580 +49432TIP3 OH259902 1.174 3.296 21.407 0.4637 -0.3161 0.4846 +49432TIP3 H159903 1.232 3.370 21.386 -0.8861 0.5096 -0.5113 +49432TIP3 H259904 1.147 3.312 21.498 0.3305 0.3196 0.3383 +49433TIP3 OH259905 9.639 2.438 1.493 0.0410 -0.6127 -0.4873 +49433TIP3 H159906 9.724 2.393 1.493 -0.4191 -1.5383 0.1120 +49433TIP3 H259907 9.622 2.457 1.586 0.5044 1.4165 -0.7721 +49434TIP3 OH259908 0.597 5.840 3.284 -0.2105 -0.1705 -0.4249 +49434TIP3 H159909 0.564 5.772 3.226 0.9803 0.7492 -2.2707 +49434TIP3 H259910 0.584 5.922 3.236 0.7681 0.6307 0.6151 +49435TIP3 OH259911 1.560 1.515 19.867 -0.2568 -0.2948 0.5602 +49435TIP3 H159912 1.497 1.472 19.809 0.6087 -2.3777 1.0734 +49435TIP3 H259913 1.507 1.543 19.942 -0.6104 -2.0258 0.9949 +49436TIP3 OH259914 10.448 1.977 1.873 -0.1838 0.0396 -0.1459 +49436TIP3 H159915 10.496 1.913 1.820 -0.8210 0.4458 -1.2200 +49436TIP3 H259916 10.429 1.929 1.954 0.0350 -0.8740 -0.6140 +49437TIP3 OH259917 10.037 5.263 20.439 0.3978 0.2504 0.2024 +49437TIP3 H159918 10.040 5.305 20.353 -0.5735 1.6996 0.8532 +49437TIP3 H259919 9.983 5.320 20.493 1.6002 -0.2227 2.0238 +49438TIP3 OH259920 1.248 2.477 22.560 -0.0224 0.3394 0.4272 +49438TIP3 H159921 1.288 2.513 22.639 -0.7790 -0.0553 1.0080 +49438TIP3 H259922 1.183 2.415 22.593 0.3476 -0.5732 -0.5367 +49439TIP3 OH259923 9.153 8.676 23.141 -0.3664 -0.7426 0.1899 +49439TIP3 H159924 9.100 8.704 23.066 0.6761 0.7923 -0.0359 +49439TIP3 H259925 9.226 8.738 23.143 1.2741 -2.5862 0.6699 +49440TIP3 OH259926 0.614 2.711 21.221 -0.4993 -0.3692 0.0514 +49440TIP3 H159927 0.529 2.703 21.265 -0.5169 -0.6523 -0.0398 +49440TIP3 H259928 0.644 2.799 21.244 -1.0611 -0.0657 -0.3494 +49441TIP3 OH259929 9.108 3.650 3.402 -0.1539 -0.2019 -0.0206 +49441TIP3 H159930 9.193 3.666 3.359 -0.4293 -0.6812 -0.7676 +49441TIP3 H259931 9.127 3.583 3.467 -0.2756 -1.6225 -1.3901 +49442TIP3 OH259932 5.689 8.981 1.796 0.4023 -0.4731 0.2209 +49442TIP3 H159933 5.601 8.956 1.766 1.2146 -0.5837 -2.1938 +49442TIP3 H259934 5.743 8.982 1.717 2.4049 0.4605 1.5211 +49443TIP3 OH259935 10.662 10.571 22.846 -0.1021 0.5647 -0.5316 +49443TIP3 H159936 10.748 10.554 22.884 -0.5739 2.1392 1.3735 +49443TIP3 H259937 10.679 10.627 22.771 0.6178 -0.2964 -1.0369 +49444TIP3 OH259938 6.892 9.991 21.840 -0.0324 -0.1425 -0.0602 +49444TIP3 H159939 6.944 10.069 21.823 -0.7243 0.2394 -0.4861 +49444TIP3 H259940 6.925 9.926 21.777 1.1455 -0.4959 0.8913 +49445TIP3 OH259941 0.398 4.843 3.320 -0.2880 -0.3106 0.2154 +49445TIP3 H159942 0.316 4.884 3.345 -1.3156 -1.2338 -1.4324 +49445TIP3 H259943 0.388 4.824 3.226 2.9990 2.3312 -0.8988 +49446TIP3 OH259944 1.252 4.602 20.953 -0.3313 -0.0747 -0.0983 +49446TIP3 H159945 1.273 4.694 20.941 -0.6289 -0.0232 -0.2198 +49446TIP3 H259946 1.188 4.582 20.885 1.9297 -1.1530 -2.0734 +49447TIP3 OH259947 1.872 3.251 23.352 0.1427 0.0928 0.2901 +49447TIP3 H159948 1.807 3.295 23.407 -0.3121 -1.5563 1.1181 +49447TIP3 H259949 1.952 3.250 23.405 -0.4201 -1.9166 1.2051 +49448TIP3 OH259950 10.530 11.208 0.740 0.0981 -0.6130 0.7188 +49448TIP3 H159951 10.557 11.148 0.809 0.9423 -0.7603 0.2742 +49448TIP3 H259952 10.609 11.221 0.687 -0.7800 -1.2888 -0.8126 +49449TIP3 OH259953 3.821 7.146 3.216 -0.1131 -0.0525 0.4492 +49449TIP3 H159954 3.731 7.167 3.191 0.5125 0.3941 -1.5973 +49449TIP3 H259955 3.870 7.227 3.198 1.4793 -1.5693 -2.9670 +49450TIP3 OH259956 4.853 0.363 2.808 0.5324 -0.2557 -0.4097 +49450TIP3 H159957 4.862 0.310 2.887 0.7048 0.5505 0.1184 +49450TIP3 H259958 4.827 0.449 2.839 -0.7296 -0.2735 -1.3362 +49451TIP3 OH259959 10.603 6.276 19.605 0.0496 0.1612 0.1746 +49451TIP3 H159960 10.606 6.316 19.692 -0.3395 1.6959 -0.4921 +49451TIP3 H259961 10.561 6.341 19.549 -0.8009 -1.2674 -0.9396 +49452TIP3 OH259962 4.238 6.548 0.848 -0.2267 0.0476 0.3915 +49452TIP3 H159963 4.269 6.467 0.888 1.1251 0.3593 0.0587 +49452TIP3 H259964 4.250 6.534 0.754 -0.7502 0.3413 0.2759 +49453TIP3 OH259965 10.924 3.291 22.083 -0.3112 -0.3192 -0.4851 +49453TIP3 H159966 10.956 3.204 22.104 -2.1246 -0.4881 2.0537 +49453TIP3 H259967 10.874 3.280 22.002 0.1871 -1.4425 -0.6494 +49454TIP3 OH259968 7.594 1.134 1.877 0.2194 0.1911 0.4603 +49454TIP3 H159969 7.516 1.186 1.897 -0.7798 -1.1087 0.0950 +49454TIP3 H259970 7.666 1.196 1.882 -0.8599 1.4804 0.6176 +49455TIP3 OH259971 3.804 0.801 2.918 0.2282 -0.0144 -0.0606 +49455TIP3 H159972 3.755 0.829 2.841 2.1863 0.7548 -1.0881 +49455TIP3 H259973 3.803 0.705 2.913 0.3170 0.0257 -1.0334 +49456TIP3 OH259974 2.442 10.373 2.474 -0.5968 1.1517 0.6565 +49456TIP3 H159975 2.477 10.292 2.513 0.2557 2.2261 2.2681 +49456TIP3 H259976 2.490 10.443 2.518 -0.6963 2.5437 -1.3082 +49457TIP3 OH259977 10.812 8.382 4.007 0.2121 -0.4484 0.2213 +49457TIP3 H159978 10.734 8.415 4.052 -0.7700 -1.8636 -0.3456 +49457TIP3 H259979 10.844 8.456 3.956 -1.5050 -0.1505 -0.5015 +49458TIP3 OH259980 0.877 0.759 2.517 0.2559 -0.6888 -0.1035 +49458TIP3 H159981 0.795 0.791 2.553 1.0891 0.4110 0.8784 +49458TIP3 H259982 0.857 0.741 2.425 -0.4402 2.1241 -0.5889 +49459TIP3 OH259983 9.922 0.796 21.549 -0.1547 -0.0848 -0.5471 +49459TIP3 H159984 9.900 0.704 21.564 0.3919 -0.4064 -1.6296 +49459TIP3 H259985 9.970 0.796 21.466 -1.6026 1.3931 -1.4272 +49460TIP3 OH259986 11.377 2.085 23.326 0.0116 0.1454 -0.3968 +49460TIP3 H159987 11.359 2.029 23.401 0.9117 0.5092 0.1063 +49460TIP3 H259988 11.458 2.048 23.288 0.1437 0.5960 -0.5585 +49461TIP3 OH259989 1.119 9.773 21.217 -0.2599 0.1660 0.0908 +49461TIP3 H159990 1.169 9.721 21.154 -1.5000 -1.0994 0.0955 +49461TIP3 H259991 1.180 9.792 21.288 0.1004 -1.7207 0.3162 +49462TIP3 OH259992 1.356 7.335 21.383 0.2109 -0.5800 -0.0920 +49462TIP3 H159993 1.351 7.301 21.472 0.2267 1.1655 0.6192 +49462TIP3 H259994 1.449 7.354 21.370 -0.0074 0.7487 0.1697 +49463TIP3 OH259995 10.128 2.759 23.061 -0.0587 0.0415 0.3029 +49463TIP3 H159996 10.041 2.736 23.029 -0.4855 0.1355 1.3638 +49463TIP3 H259997 10.149 2.690 23.124 -1.1758 2.1769 3.2293 +49464TIP3 OH259998 2.660 5.405 21.123 -0.3029 0.0473 -0.3118 +49464TIP3 H159999 2.669 5.394 21.217 0.1722 1.6874 -0.1260 +49464TIP3 H260000 2.572 5.373 21.104 -1.2730 1.6929 1.0850 +49465TIP3 OH260001 5.559 5.559 21.852 -0.3594 -0.1161 0.2347 +49465TIP3 H160002 5.526 5.492 21.911 -0.4459 0.4425 0.8272 +49465TIP3 H260003 5.577 5.634 21.908 -1.6809 0.8840 -0.6202 +49466TIP3 OH260004 0.404 6.142 21.200 0.2366 -0.2734 0.1135 +49466TIP3 H160005 0.480 6.190 21.231 -0.9420 1.5694 0.2784 +49466TIP3 H260006 0.370 6.098 21.278 -0.2592 0.8955 0.5761 +49467TIP3 OH260007 8.897 4.126 3.696 0.0712 0.1408 0.1603 +49467TIP3 H160008 8.932 4.186 3.762 -0.9090 0.1469 0.6915 +49467TIP3 H260009 8.816 4.168 3.665 -0.4420 -0.7194 0.2799 +49468TIP3 OH260010 0.278 4.758 19.950 -0.2846 -0.0679 -0.3545 +49468TIP3 H160011 0.354 4.703 19.968 0.2903 0.6597 -0.5337 +49468TIP3 H260012 0.257 4.798 20.034 0.5012 0.9329 -0.6106 +49469TIP3 OH260013 10.676 11.001 20.332 0.8947 0.3448 0.1292 +49469TIP3 H160014 10.726 11.060 20.389 1.9842 -1.0380 0.6652 +49469TIP3 H260015 10.738 10.975 20.264 0.2885 0.1569 -0.3675 +49470TIP3 OH260016 9.500 6.995 0.779 0.7197 -0.2435 -0.2429 +49470TIP3 H160017 9.456 6.920 0.738 1.8743 -0.9398 -0.2572 +49470TIP3 H260018 9.498 6.976 0.872 1.5941 -0.6302 -0.2953 +49471TIP3 OH260019 10.760 1.197 23.522 0.6536 0.2849 -0.5945 +49471TIP3 H160020 10.784 1.286 23.547 -0.0198 0.7016 -1.4155 +49471TIP3 H260021 10.836 1.165 23.473 0.6897 0.5812 -0.7330 +49472TIP3 OH260022 10.415 11.465 1.913 -0.2355 -0.5835 0.3967 +49472TIP3 H160023 10.419 11.455 2.008 -0.8810 -1.3905 0.3547 +49472TIP3 H260024 10.495 11.422 1.881 -0.1492 -0.5472 0.5662 +49473TIP3 OH260025 10.918 0.123 0.813 1.0254 -0.2266 0.1562 +49473TIP3 H160026 10.835 0.098 0.852 -0.2804 -0.2915 -2.4375 +49473TIP3 H260027 10.950 0.196 0.867 -0.9159 0.0894 0.9432 +49474TIP3 OH260028 3.313 9.937 21.874 -0.0663 0.3512 0.0014 +49474TIP3 H160029 3.344 9.851 21.904 -1.2825 -0.6330 -1.4463 +49474TIP3 H260030 3.269 9.919 21.791 1.8641 2.7557 -1.6662 +49475TIP3 OH260031 6.793 7.512 22.920 0.1400 0.1617 -0.0368 +49475TIP3 H160032 6.794 7.536 22.828 1.2701 0.3853 0.0153 +49475TIP3 H260033 6.822 7.592 22.966 0.1418 -0.1156 0.4594 +49476TIP3 OH260034 0.077 5.560 23.450 0.1153 0.0291 -0.0177 +49476TIP3 H160035 0.050 5.476 23.413 1.6234 0.0405 -1.2502 +49476TIP3 H260036 0.161 5.542 23.492 -0.1378 0.6825 0.7965 +49477TIP3 OH260037 8.763 6.639 3.550 -0.0202 0.0540 0.2896 +49477TIP3 H160038 8.701 6.591 3.496 1.1329 0.7598 -1.7605 +49477TIP3 H260039 8.805 6.572 3.604 -1.3957 -0.6274 0.5440 +49478TIP3 OH260040 2.323 8.539 2.025 -0.2707 -0.0924 0.6499 +49478TIP3 H160041 2.375 8.463 1.999 -1.0785 -1.0328 1.6679 +49478TIP3 H260042 2.233 8.506 2.028 -0.8392 1.2759 -0.2519 +49479TIP3 OH260043 6.788 9.448 3.604 -0.3335 -0.1266 -0.0869 +49479TIP3 H160044 6.711 9.500 3.581 -0.2650 -0.3416 -0.8211 +49479TIP3 H260045 6.757 9.357 3.602 -0.2581 -0.1674 0.4154 +49480TIP3 OH260046 6.794 5.484 1.805 -0.6721 0.8219 -0.2110 +49480TIP3 H160047 6.841 5.485 1.722 0.7548 -0.3112 0.5191 +49480TIP3 H260048 6.735 5.409 1.800 2.7747 -2.3403 1.3875 +49481TIP3 OH260049 11.421 7.225 1.002 0.0337 -0.5826 0.3432 +49481TIP3 H160050 11.364 7.159 1.042 -0.9148 -0.0135 -0.0294 +49481TIP3 H260051 11.501 7.223 1.054 -0.0261 -1.9204 0.4304 +49482TIP3 OH260052 9.594 0.916 23.369 -0.3908 -0.1924 0.0861 +49482TIP3 H160053 9.590 0.867 23.451 3.0970 -2.0799 -0.6709 +49482TIP3 H260054 9.520 0.882 23.318 -1.3991 -0.4678 1.6560 +49483TIP3 OH260055 3.182 11.376 1.742 0.1486 0.0649 0.0484 +49483TIP3 H160056 3.229 11.300 1.708 -0.4370 -1.8464 3.1489 +49483TIP3 H260057 3.250 11.428 1.786 0.0211 -0.6518 1.1297 +49484TIP3 OH260058 9.798 4.465 1.792 0.1786 0.0391 -0.3968 +49484TIP3 H160059 9.705 4.444 1.804 0.8343 -2.1884 1.3900 +49484TIP3 H260060 9.805 4.556 1.820 -1.1487 -0.3965 1.5627 +49485TIP3 OH260061 3.543 5.032 19.571 1.0841 -0.1255 0.7368 +49485TIP3 H160062 3.554 5.076 19.487 1.2379 0.9544 1.2995 +49485TIP3 H260063 3.629 5.038 19.613 0.8268 0.0135 1.2630 +49486TIP3 OH260064 8.922 9.196 1.574 -0.0722 -0.5551 -0.2297 +49486TIP3 H160065 8.921 9.290 1.558 -1.3612 -0.2666 1.3636 +49486TIP3 H260066 9.011 9.178 1.606 -0.4072 0.4797 1.3689 +49487TIP3 OH260067 9.039 9.338 21.403 0.1194 -0.4794 -0.2320 +49487TIP3 H160068 9.091 9.303 21.475 -0.5813 -0.2648 0.3796 +49487TIP3 H260069 9.004 9.421 21.435 -0.7959 -0.7256 -0.5428 +49488TIP3 OH260070 8.794 11.116 0.990 0.5145 0.6376 -0.2467 +49488TIP3 H160071 8.879 11.149 0.958 2.7839 -3.1984 1.1396 +49488TIP3 H260072 8.762 11.061 0.919 1.2022 -0.9810 0.6550 +49489TIP3 OH260073 8.326 9.685 20.416 -0.4579 0.4490 0.1011 +49489TIP3 H160074 8.321 9.647 20.504 0.0223 0.7305 0.2519 +49489TIP3 H260075 8.417 9.675 20.390 -0.8081 -0.6327 -0.8263 +49490TIP3 OH260076 0.953 7.694 0.888 -0.3840 0.4571 -0.1886 +49490TIP3 H160077 1.035 7.647 0.907 -0.5085 -0.0825 -0.9450 +49490TIP3 H260078 0.948 7.695 0.793 -1.3727 0.2819 -0.1424 +49491TIP3 OH260079 3.090 2.915 0.939 0.1419 -0.1320 -0.5605 +49491TIP3 H160080 3.076 2.822 0.918 1.0510 -0.0086 -1.8380 +49491TIP3 H260081 3.138 2.949 0.864 -0.1378 1.3748 -0.0780 +49492TIP3 OH260082 1.563 3.568 3.088 0.1125 -0.1483 -0.5095 +49492TIP3 H160083 1.610 3.652 3.084 1.8041 -1.0247 -0.2350 +49492TIP3 H260084 1.560 3.547 3.181 1.1314 -1.1091 -0.6673 +49493TIP3 OH260085 10.234 11.132 21.916 0.5266 0.5779 0.2277 +49493TIP3 H160086 10.312 11.148 21.862 0.7242 -2.4916 -0.5829 +49493TIP3 H260087 10.160 11.155 21.860 0.7899 0.8609 -0.0087 +49494TIP3 OH260088 8.726 6.066 3.290 -0.1867 0.1674 0.2435 +49494TIP3 H160089 8.678 6.128 3.346 0.6734 1.5986 -0.5418 +49494TIP3 H260090 8.803 6.043 3.342 0.4214 1.2085 -0.1505 +49495TIP3 OH260091 1.345 5.202 0.948 -0.2942 0.2404 0.4915 +49495TIP3 H160092 1.436 5.230 0.960 -0.1951 0.9786 -1.6023 +49495TIP3 H260093 1.319 5.240 0.864 -1.4870 -2.7112 -0.5974 +49496TIP3 OH260094 9.622 8.409 20.762 -0.9732 -0.1181 -0.4200 +49496TIP3 H160095 9.685 8.372 20.700 -0.7767 -1.1183 0.3505 +49496TIP3 H260096 9.656 8.385 20.848 -2.6054 -1.0296 0.0149 +49497TIP3 OH260097 9.687 7.453 4.066 0.3828 0.1235 -0.0631 +49497TIP3 H160098 9.779 7.478 4.062 0.1900 0.7126 -1.2366 +49497TIP3 H260099 9.639 7.533 4.041 -0.4880 0.0692 1.3182 +49498TIP3 OH260100 10.344 4.426 21.466 0.2922 0.8287 0.4443 +49498TIP3 H160101 10.325 4.520 21.472 0.8148 1.0533 -0.9870 +49498TIP3 H260102 10.367 4.413 21.374 -0.0931 -0.7759 0.5606 +49499TIP3 OH260103 1.664 9.735 2.441 0.0474 0.2247 0.0869 +49499TIP3 H160104 1.612 9.807 2.405 -0.5171 -0.6763 -0.9884 +49499TIP3 H260105 1.743 9.776 2.474 -0.0335 1.2852 -0.9662 +49500TIP3 OH260106 9.933 0.914 19.204 0.0751 0.4685 0.3111 +49500TIP3 H160107 9.863 0.964 19.246 -1.7113 -0.6665 -1.1311 +49500TIP3 H260108 9.995 0.896 19.274 -1.9383 0.0502 2.1189 +49501TIP3 OH260109 11.089 1.483 22.439 -0.0239 0.1419 -0.9282 +49501TIP3 H160110 11.139 1.520 22.366 -0.6581 0.2580 -1.3138 +49501TIP3 H260111 11.142 1.410 22.470 0.8886 0.9105 -0.6406 +49502TIP3 OH260112 9.321 5.736 23.516 0.4353 -0.2186 -0.0167 +49502TIP3 H160113 9.278 5.805 23.465 -0.2098 1.3585 2.4821 +49502TIP3 H260114 9.249 5.692 23.561 1.0184 -1.3314 -0.1339 +49503TIP3 OH260115 10.265 6.990 0.743 -0.0850 -0.0112 0.5835 +49503TIP3 H160116 10.345 7.039 0.722 -0.4713 -0.3827 -2.1415 +49503TIP3 H260117 10.203 7.057 0.771 0.6258 0.5215 0.9256 +49504TIP3 OH260118 0.970 0.151 1.111 -0.3806 -0.1622 0.0670 +49504TIP3 H160119 0.966 0.221 1.047 2.1005 -0.8517 -0.9604 +49504TIP3 H260120 0.909 0.085 1.079 1.0916 -0.6646 -1.9103 +49505TIP3 OH260121 6.264 10.916 21.840 0.5324 -0.5172 0.3415 +49505TIP3 H160122 6.238 10.919 21.747 0.4060 0.6705 0.3983 +49505TIP3 H260123 6.328 10.844 21.844 -0.8589 -1.8642 -0.2872 +49506TIP3 OH260124 3.204 5.989 22.690 -0.1520 0.3603 0.4083 +49506TIP3 H160125 3.279 5.945 22.648 0.4052 2.5436 -1.0224 +49506TIP3 H260126 3.170 6.048 22.623 -2.0834 0.7012 1.6252 +49507TIP3 OH260127 2.700 10.594 1.714 -0.9381 -0.1411 -0.2540 +49507TIP3 H160128 2.791 10.573 1.690 -0.5977 -0.3177 1.1021 +49507TIP3 H260129 2.679 10.532 1.783 -2.5317 -0.8870 -1.3398 +49508TIP3 OH260130 4.848 2.487 22.432 -0.5744 -0.0533 -0.1548 +49508TIP3 H160131 4.823 2.573 22.398 1.8437 1.2655 1.0874 +49508TIP3 H260132 4.873 2.437 22.354 0.2094 1.2104 -0.7552 +49509TIP3 OH260133 1.687 11.060 3.364 -0.2414 0.2591 -0.1638 +49509TIP3 H160134 1.631 10.984 3.381 0.0014 0.0233 -0.4128 +49509TIP3 H260135 1.631 11.121 3.315 -1.5000 1.6610 2.7400 +49510TIP3 OH260136 8.528 9.644 3.065 0.4516 0.0505 -0.0745 +49510TIP3 H160137 8.493 9.555 3.067 -0.2675 0.2311 3.5865 +49510TIP3 H260138 8.450 9.700 3.061 0.3831 0.4123 3.1476 +49511TIP3 OH260139 0.106 3.319 21.915 -0.8473 -0.6118 0.7291 +49511TIP3 H160140 0.076 3.342 21.827 -1.3794 0.7069 1.2265 +49511TIP3 H260141 0.064 3.384 21.972 0.8787 -0.3465 1.7582 +49512TIP3 OH260142 3.159 8.399 21.118 0.1125 -0.3647 -0.6540 +49512TIP3 H160143 3.218 8.323 21.118 0.0263 -0.4320 -0.3795 +49512TIP3 H260144 3.201 8.461 21.059 0.5094 -0.3734 -0.3842 +49513TIP3 OH260145 0.761 4.122 1.130 -0.4025 -0.4519 0.2986 +49513TIP3 H160146 0.756 4.102 1.037 1.5441 -0.8008 0.2228 +49513TIP3 H260147 0.682 4.084 1.168 -1.0047 -0.6816 -1.1311 +49514TIP3 OH260148 6.848 0.215 21.534 0.0520 -0.3377 0.4948 +49514TIP3 H160149 6.827 0.167 21.454 0.0962 0.1320 0.1967 +49514TIP3 H260150 6.879 0.148 21.595 1.3094 -0.5379 -0.3296 +49515TIP3 OH260151 8.723 7.981 3.431 0.0765 0.8127 0.7138 +49515TIP3 H160152 8.777 7.977 3.510 1.4319 1.3372 -0.1344 +49515TIP3 H260153 8.730 7.893 3.393 -0.5054 0.5857 1.1303 +49516TIP3 OH260154 8.139 1.293 2.088 0.2346 -0.3275 0.1161 +49516TIP3 H160155 8.067 1.234 2.068 1.3596 -1.8150 0.3487 +49516TIP3 H260156 8.147 1.289 2.184 0.2291 0.3379 0.1505 +49517TIP3 OH260157 10.847 9.169 0.741 -0.5772 0.1179 0.7363 +49517TIP3 H160158 10.933 9.192 0.707 -0.0537 2.5998 3.3562 +49517TIP3 H260159 10.808 9.253 0.767 -2.7492 -1.1582 1.9322 +49518TIP3 OH260160 3.813 3.917 19.745 0.1287 0.1564 -0.1784 +49518TIP3 H160161 3.803 3.840 19.801 0.0750 1.4594 1.7383 +49518TIP3 H260162 3.907 3.920 19.725 0.7222 1.2328 2.3761 +49519TIP3 OH260163 10.505 2.786 1.297 -0.5458 0.5314 0.4167 +49519TIP3 H160164 10.459 2.870 1.293 1.6406 1.7733 -1.1667 +49519TIP3 H260165 10.590 2.808 1.335 -0.3470 -1.2302 1.0707 +49520TIP3 OH260166 10.838 6.862 2.062 0.4286 -0.5371 0.3610 +49520TIP3 H160167 10.777 6.880 2.133 -1.4295 -3.8698 -0.1476 +49520TIP3 H260168 10.924 6.855 2.104 0.0861 1.5545 1.5278 +49521TIP3 OH260169 10.752 1.691 2.967 -0.4739 -0.2783 0.1201 +49521TIP3 H160170 10.805 1.722 2.894 -0.0450 -1.0959 0.0773 +49521TIP3 H260171 10.665 1.729 2.952 0.4265 2.3541 0.9944 +49522TIP3 OH260172 10.052 2.235 22.173 -0.1600 -0.4242 -0.3258 +49522TIP3 H160173 9.962 2.212 22.150 -0.2839 0.1555 -0.4396 +49522TIP3 H260174 10.050 2.330 22.184 0.2123 -0.5248 0.6847 +49523TIP3 OH260175 4.039 3.901 20.715 0.9070 0.1899 -0.1334 +49523TIP3 H160176 4.027 3.826 20.773 0.4490 0.2351 -0.1648 +49523TIP3 H260177 3.955 3.947 20.717 0.9437 0.2911 -0.6853 +49524TIP3 OH260178 10.131 7.910 0.238 -0.4890 0.7989 -0.3318 +49524TIP3 H160179 10.083 7.833 0.268 1.6010 -0.5092 -0.0855 +49524TIP3 H260180 10.144 7.896 0.144 -0.9374 1.3555 -0.4832 +49525TIP3 OH260181 4.406 3.708 21.250 0.2840 -0.1002 0.4769 +49525TIP3 H160182 4.382 3.653 21.176 -0.2481 2.4071 -1.3634 +49525TIP3 H260183 4.332 3.769 21.261 1.0067 0.5698 2.1027 +49526TIP3 OH260184 9.229 3.890 2.896 -0.1446 0.2471 -0.5451 +49526TIP3 H160185 9.139 3.890 2.863 -0.9370 0.1193 1.4902 +49526TIP3 H260186 9.270 3.965 2.852 -1.9805 1.8324 0.2920 +49527TIP3 OH260187 7.595 10.447 4.233 0.2626 -0.0153 0.0504 +49527TIP3 H160188 7.566 10.375 4.177 0.2154 0.6017 -0.7367 +49527TIP3 H260189 7.687 10.460 4.208 0.9817 -1.3012 1.8259 +49528TIP3 OH260190 4.561 2.206 20.972 0.1066 -0.3979 -0.2992 +49528TIP3 H160191 4.572 2.293 21.009 -1.4319 -0.4482 0.3605 +49528TIP3 H260192 4.569 2.219 20.877 0.8808 0.2773 -0.1457 +49529TIP3 OH260193 0.566 0.885 0.547 -0.1160 0.4126 -0.0892 +49529TIP3 H160194 0.498 0.824 0.519 -0.7362 1.4687 -0.9246 +49529TIP3 H260195 0.536 0.919 0.631 -0.0059 -0.0513 0.1413 +49530TIP3 OH260196 7.829 3.913 1.380 0.3384 0.0045 0.5659 +49530TIP3 H160197 7.883 3.929 1.457 0.6504 -0.1995 0.3916 +49530TIP3 H260198 7.853 3.982 1.318 0.2192 0.0609 0.5818 +49531TIP3 OH260199 3.687 0.366 1.022 -0.0074 -0.3868 0.2406 +49531TIP3 H160200 3.745 0.291 1.027 0.2576 -0.1528 0.6375 +49531TIP3 H260201 3.617 0.347 1.084 0.8232 0.3566 1.4362 +49532TIP3 OH260202 9.228 6.280 21.394 0.1971 -0.0056 0.4889 +49532TIP3 H160203 9.272 6.363 21.380 -0.8783 0.4628 -0.2500 +49532TIP3 H260204 9.293 6.225 21.439 -0.0252 2.1906 3.8568 +49533TIP3 OH260205 0.859 10.329 22.609 0.3317 -0.4430 -0.0188 +49533TIP3 H160206 0.834 10.344 22.517 -2.1833 -2.6928 0.1654 +49533TIP3 H260207 0.897 10.241 22.609 0.6719 -0.3058 1.0637 +49534TIP3 OH260208 11.052 10.534 21.769 -0.1230 -0.0564 -0.1221 +49534TIP3 H160209 10.992 10.478 21.721 -0.7693 0.7602 -0.2903 +49534TIP3 H260210 11.139 10.505 21.741 -0.4664 -0.3024 -0.9831 +49535TIP3 OH260211 8.741 6.963 19.343 -0.2354 -0.3135 -0.2133 +49535TIP3 H160212 8.744 6.950 19.248 -1.8362 -1.3378 -0.1768 +49535TIP3 H260213 8.647 6.973 19.362 0.0210 -0.6195 1.3145 +49536TIP3 OH260214 0.522 9.298 20.185 0.8003 0.1591 0.2735 +49536TIP3 H160215 0.561 9.229 20.133 -1.2386 0.6421 -2.0743 +49536TIP3 H260216 0.569 9.378 20.159 0.6470 0.2064 0.1377 +49537TIP3 OH260217 1.880 6.730 20.294 0.1506 -0.0540 -0.4135 +49537TIP3 H160218 1.916 6.720 20.383 0.5908 -1.8410 -0.7462 +49537TIP3 H260219 1.915 6.814 20.263 -1.2577 1.3752 1.6408 +49538TIP3 OH260220 9.162 -0.002 22.923 0.3981 -0.3492 -0.7027 +49538TIP3 H160221 9.104 0.060 22.967 2.4988 0.2023 1.5282 +49538TIP3 H260222 9.192 0.045 22.844 -0.3154 0.2802 -0.6114 +49539TIP3 OH260223 6.294 9.782 21.133 -0.1026 0.1215 -0.3360 +49539TIP3 H160224 6.284 9.809 21.224 -0.0304 0.4529 -0.4251 +49539TIP3 H260225 6.389 9.769 21.122 -0.1110 0.0842 -0.3652 +49540TIP3 OH260226 0.186 3.607 0.865 -0.7416 -0.1672 1.0898 +49540TIP3 H160227 0.211 3.589 0.956 -1.3389 1.0130 1.5076 +49540TIP3 H260228 0.193 3.702 0.857 -0.8965 -0.2409 -0.0485 +49541TIP3 OH260229 5.859 5.695 23.138 -0.7862 -0.0505 -0.2222 +49541TIP3 H160230 5.822 5.784 23.140 -0.3791 0.1139 0.4649 +49541TIP3 H260231 5.949 5.708 23.108 -0.0777 0.0419 1.7790 +49542TIP3 OH260232 11.390 2.603 20.299 -0.2727 0.1029 0.8524 +49542TIP3 H160233 11.361 2.658 20.372 0.4603 0.6829 0.7095 +49542TIP3 H260234 11.400 2.516 20.338 -2.3890 -0.2021 0.8720 +49543TIP3 OH260235 8.841 4.164 22.694 -0.2909 0.4644 -0.2918 +49543TIP3 H160236 8.907 4.219 22.736 -1.6006 1.3388 0.6869 +49543TIP3 H260237 8.799 4.220 22.629 -0.8196 0.2574 -0.1340 +49544TIP3 OH260238 8.345 3.037 0.194 0.6472 0.0863 -0.1270 +49544TIP3 H160239 8.266 3.012 0.242 0.1174 -1.1228 -1.5274 +49544TIP3 H260240 8.325 3.122 0.156 -0.1300 -0.3435 -0.7174 +49545TIP3 OH260241 7.955 4.132 0.897 0.6268 0.0807 -0.3526 +49545TIP3 H160242 7.909 4.198 0.844 -0.2157 -0.5919 -0.4852 +49545TIP3 H260243 8.043 4.167 0.908 -0.3450 2.2667 1.3533 +49546TIP3 OH260244 1.392 2.008 2.701 -0.1750 -0.0651 -0.2125 +49546TIP3 H160245 1.311 2.001 2.651 -1.2859 0.0883 1.4658 +49546TIP3 H260246 1.363 2.015 2.792 1.7317 0.0991 0.4278 +49547TIP3 OH260247 0.500 8.715 1.410 -0.0371 -0.8675 -0.1407 +49547TIP3 H160248 0.411 8.694 1.439 -0.3695 -1.2717 -1.3844 +49547TIP3 H260249 0.548 8.735 1.490 -1.7234 1.2722 0.3982 +49548TIP3 OH260250 6.554 1.436 22.219 -0.1322 -0.2525 1.0176 +49548TIP3 H160251 6.556 1.522 22.177 1.0167 -0.1151 1.3210 +49548TIP3 H260252 6.563 1.455 22.313 -3.3231 -0.5129 1.4739 +49549TIP3 OH260253 5.598 10.674 3.182 -0.7497 0.2186 0.4523 +49549TIP3 H160254 5.687 10.684 3.215 -0.0378 -1.1008 -0.9119 +49549TIP3 H260255 5.607 10.617 3.106 -2.8561 -0.4469 0.6323 +49550TIP3 OH260256 4.985 2.252 3.998 -0.0757 -0.3794 0.0545 +49550TIP3 H160257 5.002 2.347 4.001 -0.7893 -0.1897 -1.1922 +49550TIP3 H260258 4.939 2.234 4.079 2.5067 -0.2006 1.6595 +49551TIP3 OH260259 2.171 2.631 1.986 0.0673 0.6723 0.2228 +49551TIP3 H160260 2.135 2.720 1.983 -0.6557 0.3596 -1.6313 +49551TIP3 H260261 2.192 2.617 2.078 -0.3663 2.5347 0.6509 +49552TIP3 OH260262 0.362 10.533 22.845 0.3489 0.4928 0.4349 +49552TIP3 H160263 0.277 10.501 22.816 1.0979 -0.0285 -1.3222 +49552TIP3 H260264 0.419 10.456 22.844 1.5270 1.3172 -1.2503 +49553TIP3 OH260265 6.632 3.661 22.025 -0.0422 0.5977 0.4988 +49553TIP3 H160266 6.708 3.651 22.082 -2.0613 0.6365 3.4438 +49553TIP3 H260267 6.613 3.572 21.995 0.4319 0.3902 0.8096 +49554TIP3 OH260268 1.021 0.449 2.900 -0.1574 0.0372 -0.4422 +49554TIP3 H160269 0.926 0.443 2.888 -0.0809 -1.8970 -0.3248 +49554TIP3 H260270 1.055 0.470 2.813 -0.5749 -0.8957 -0.8413 +49555TIP3 OH260271 0.287 7.277 20.003 0.3798 0.5295 -0.1834 +49555TIP3 H160272 0.244 7.216 20.063 0.7648 -1.6201 -1.9639 +49555TIP3 H260273 0.378 7.279 20.032 0.3273 0.4000 -0.0066 +49556TIP3 OH260274 6.010 11.427 23.091 0.5077 -0.1726 0.3463 +49556TIP3 H160275 5.981 11.499 23.035 -0.9622 -0.4115 0.7667 +49556TIP3 H260276 6.076 11.382 23.038 -0.0012 0.2945 -0.7322 +49557TIP3 OH260277 3.588 7.762 1.066 0.2685 0.1194 0.3531 +49557TIP3 H160278 3.599 7.851 1.031 1.1466 0.4515 1.4025 +49557TIP3 H260279 3.500 7.737 1.040 -0.6823 2.0124 1.5431 +49558TIP3 OH260280 9.657 1.559 1.686 -0.4116 0.0941 0.2180 +49558TIP3 H160281 9.594 1.611 1.736 -1.2480 -0.5021 -0.1953 +49558TIP3 H260282 9.736 1.614 1.682 -0.8994 0.8519 0.7376 +49559TIP3 OH260283 1.947 0.001 22.472 0.0517 -0.0162 0.1918 +49559TIP3 H160284 1.871 0.060 22.475 -0.8489 -1.0223 -1.3054 +49559TIP3 H260285 1.993 0.025 22.392 0.8883 0.0794 0.6971 +49560TIP3 OH260286 10.035 6.072 2.242 0.2982 -0.2259 -0.5031 +49560TIP3 H160287 10.058 5.995 2.293 -2.7276 -0.6828 0.3415 +49560TIP3 H260288 9.974 6.040 2.175 -0.0077 1.2422 -0.9732 +49561TIP3 OH260289 6.007 7.724 21.721 0.1932 0.3442 -0.0476 +49561TIP3 H160290 6.038 7.683 21.640 1.7592 -0.5856 0.9562 +49561TIP3 H260291 5.917 7.693 21.730 0.6625 -1.2431 -0.4091 +49562TIP3 OH260292 9.106 5.699 20.143 0.2512 0.5118 0.4859 +49562TIP3 H160293 9.176 5.636 20.125 0.6657 0.5777 1.7373 +49562TIP3 H260294 9.028 5.661 20.103 0.7572 -0.1703 0.1245 +49563TIP3 OH260295 7.295 5.029 0.947 -0.7319 -0.2976 -0.0505 +49563TIP3 H160296 7.268 4.952 0.996 -0.1786 -0.6659 -0.3156 +49563TIP3 H260297 7.288 5.101 1.010 -0.6460 -0.6656 0.3840 +49564TIP3 OH260298 4.519 2.556 21.961 -0.2086 -0.1813 0.4060 +49564TIP3 H160299 4.522 2.597 22.047 1.8551 -0.9037 0.7384 +49564TIP3 H260300 4.573 2.613 21.906 -0.3914 -0.4587 -0.0695 +49565TIP3 OH260301 3.150 2.446 2.394 -0.6833 0.0986 0.8018 +49565TIP3 H160302 3.162 2.540 2.383 -0.8273 0.0418 0.1329 +49565TIP3 H260303 3.171 2.430 2.486 1.6899 0.4254 0.3748 +49566TIP3 OH260304 9.570 2.676 2.639 -0.1900 0.2403 -0.2035 +49566TIP3 H160305 9.479 2.686 2.665 0.0559 -0.9755 1.2156 +49566TIP3 H260306 9.618 2.739 2.692 -0.0211 -0.2878 0.2834 +49567TIP3 OH260307 6.381 7.795 20.202 0.1248 -0.0160 0.5496 +49567TIP3 H160308 6.376 7.734 20.128 1.2268 -0.9426 1.2103 +49567TIP3 H260309 6.372 7.881 20.163 2.5285 -0.3618 -0.9315 +49568TIP3 OH260310 7.429 6.533 4.652 0.4701 -0.0729 0.3600 +49568TIP3 H160311 7.390 6.606 4.701 -0.0308 -0.1554 0.0897 +49568TIP3 H260312 7.374 6.524 4.574 -0.5634 -1.9046 1.2407 +49569TIP3 OH260313 5.338 4.528 21.933 -0.4690 0.4120 0.2625 +49569TIP3 H160314 5.391 4.604 21.956 -0.9566 0.5925 0.8149 +49569TIP3 H260315 5.302 4.549 21.847 1.8615 -0.5311 -1.0358 +49570TIP3 OH260316 6.894 1.205 0.960 -0.2432 -0.3312 0.0219 +49570TIP3 H160317 6.827 1.153 0.917 1.2253 -1.4969 -0.9761 +49570TIP3 H260318 6.945 1.141 1.010 0.7420 0.3498 -0.0807 +49571TIP3 OH260319 1.374 3.128 20.080 -0.1873 -0.0477 -0.2025 +49571TIP3 H160320 1.286 3.091 20.089 0.4537 -1.4698 0.5698 +49571TIP3 H260321 1.410 3.127 20.169 1.1680 -1.0198 -0.7075 +49572TIP3 OH260322 4.713 9.068 21.556 0.1312 0.6363 0.1873 +49572TIP3 H160323 4.673 9.101 21.636 0.9812 1.3602 0.3340 +49572TIP3 H260324 4.705 8.973 21.562 0.3847 0.6704 1.2467 +49573TIP3 OH260325 4.299 0.903 0.671 0.1226 -0.3117 -0.0282 +49573TIP3 H160326 4.245 0.936 0.743 0.9140 1.7924 -0.3412 +49573TIP3 H260327 4.238 0.852 0.618 -1.4247 1.3221 0.0609 +49574TIP3 OH260328 7.794 5.179 20.462 -0.2874 0.4933 0.0662 +49574TIP3 H160329 7.742 5.126 20.523 1.2431 0.5075 1.4716 +49574TIP3 H260330 7.737 5.251 20.437 -1.6319 -0.5907 -0.0859 +49575TIP3 OH260331 10.095 6.731 23.360 -0.4754 -0.6609 1.0430 +49575TIP3 H160332 10.084 6.818 23.398 1.7926 -0.1447 0.6727 +49575TIP3 H260333 10.185 6.707 23.381 0.3564 -1.1019 -2.4001 +49576TIP3 OH260334 4.991 8.773 21.862 -0.5722 0.8097 -0.5738 +49576TIP3 H160335 5.024 8.748 21.948 1.7679 0.5755 -1.4696 +49576TIP3 H260336 4.940 8.697 21.834 1.2345 -0.4510 -0.6331 +49577TIP3 OH260337 9.246 2.476 19.696 -0.4306 0.5145 0.0180 +49577TIP3 H160338 9.317 2.532 19.729 0.2398 -0.0965 -0.3445 +49577TIP3 H260339 9.170 2.499 19.749 0.3555 0.2813 1.3027 +49578TIP3 OH260340 9.049 7.765 22.662 -0.9004 -0.2242 -1.0879 +49578TIP3 H160341 9.125 7.814 22.693 0.8056 -2.7639 -0.9989 +49578TIP3 H260342 8.987 7.767 22.735 -0.2021 0.3701 -0.4971 +49579TIP3 OH260343 3.855 3.451 19.752 -0.1998 -0.2152 0.0122 +49579TIP3 H160344 3.799 3.453 19.830 -3.1299 -1.3708 -1.8956 +49579TIP3 H260345 3.856 3.542 19.722 -0.9946 -0.1597 0.1290 +49580TIP3 OH260346 6.233 11.188 1.377 0.4042 -0.2202 0.2230 +49580TIP3 H160347 6.165 11.185 1.445 -1.0554 -1.1055 -1.2018 +49580TIP3 H260348 6.196 11.137 1.305 3.0013 -1.5521 -0.2696 +49581TIP3 OH260349 7.617 10.769 1.160 -0.4264 0.1502 0.2990 +49581TIP3 H160350 7.558 10.738 1.229 0.0871 -0.0243 0.6637 +49581TIP3 H260351 7.561 10.776 1.082 -1.0981 0.7178 0.8173 +49582TIP3 OH260352 3.668 5.013 2.240 0.4340 -0.3612 -0.2408 +49582TIP3 H160353 3.653 4.955 2.165 0.1555 2.0731 -2.2088 +49582TIP3 H260354 3.731 5.078 2.208 -0.3077 1.2354 1.3527 +49583TIP3 OH260355 5.091 6.525 3.090 -0.8501 0.5840 -0.0413 +49583TIP3 H160356 5.058 6.436 3.102 2.8019 -0.8903 0.4365 +49583TIP3 H260357 5.121 6.552 3.177 0.7923 1.0199 -0.7000 +49584TIP3 OH260358 1.870 11.556 0.266 -0.1240 0.1654 -0.0885 +49584TIP3 H160359 1.853 11.565 0.359 -0.6880 -0.7220 -0.0982 +49584TIP3 H260360 1.919 11.474 0.258 1.7931 1.2683 -0.3621 +49585TIP3 OH260361 11.169 9.111 1.517 -0.0710 0.3188 -0.1581 +49585TIP3 H160362 11.146 9.074 1.602 1.5799 0.5944 0.4417 +49585TIP3 H260363 11.101 9.078 1.457 0.4428 -2.4166 0.6247 +49586TIP3 OH260364 8.736 5.427 19.823 -0.5867 0.1253 0.1111 +49586TIP3 H160365 8.656 5.435 19.876 -0.1394 -1.4344 1.1042 +49586TIP3 H260366 8.804 5.402 19.886 1.3371 3.7813 -0.2599 +49587TIP3 OH260367 10.267 4.778 21.352 -0.0374 0.1785 0.0317 +49587TIP3 H160368 10.241 4.865 21.379 0.3989 -0.0886 1.3917 +49587TIP3 H260369 10.187 4.726 21.353 0.3450 -0.8125 4.8297 +49588TIP3 OH260370 1.484 8.357 0.599 -0.2275 0.1172 -0.6070 +49588TIP3 H160371 1.531 8.378 0.679 -1.1305 0.6551 -0.2049 +49588TIP3 H260372 1.546 8.304 0.548 -0.3461 -2.0229 1.3142 +49589TIP3 OH260373 5.589 8.869 2.616 -0.1832 0.5998 -0.8974 +49589TIP3 H160374 5.664 8.874 2.674 1.1575 -2.6922 -2.1031 +49589TIP3 H260375 5.545 8.787 2.640 -2.8399 1.9075 -0.9396 +49590TIP3 OH260376 1.812 3.455 1.517 0.5569 -0.0180 0.3896 +49590TIP3 H160377 1.868 3.406 1.457 -0.4460 -0.8882 0.1307 +49590TIP3 H260378 1.846 3.545 1.515 -0.1724 0.2595 -2.3854 +49591TIP3 OH260379 6.094 8.296 21.089 0.1376 -0.2884 -0.5117 +49591TIP3 H160380 6.183 8.263 21.102 -0.0708 -0.5399 0.3278 +49591TIP3 H260381 6.050 8.227 21.039 -0.1287 -1.0606 0.7361 +49592TIP3 OH260382 11.558 1.791 20.089 0.2282 -0.1512 0.0068 +49592TIP3 H160383 11.609 1.805 20.169 -0.6011 -0.1526 0.5567 +49592TIP3 H260384 11.468 1.810 20.115 -0.0541 -0.1233 -0.9440 +49593TIP3 OH260385 2.744 3.843 20.879 -0.0513 0.0933 -0.4164 +49593TIP3 H160386 2.666 3.875 20.923 1.3732 -0.0068 2.4065 +49593TIP3 H260387 2.811 3.909 20.898 1.1621 -1.0371 -0.6279 +49594TIP3 OH260388 6.757 9.126 1.901 -0.3483 -0.1462 -0.2906 +49594TIP3 H160389 6.808 9.206 1.889 0.8502 -0.8701 -0.2416 +49594TIP3 H260390 6.765 9.080 1.817 -0.1986 -0.6599 -0.0017 +49595TIP3 OH260391 6.274 11.662 0.814 0.2757 0.0335 0.4270 +49595TIP3 H160392 6.190 11.659 0.859 0.4689 0.0522 0.8032 +49595TIP3 H260393 6.273 11.745 0.767 0.4291 0.4565 1.1430 +49596TIP3 OH260394 1.246 8.682 21.118 0.1850 0.1106 0.5537 +49596TIP3 H160395 1.230 8.596 21.078 -1.0111 0.5649 0.0407 +49596TIP3 H260396 1.243 8.744 21.045 1.1071 0.5947 0.9112 +49597TIP3 OH260397 1.473 10.219 3.466 0.3190 0.1378 0.0362 +49597TIP3 H160398 1.492 10.236 3.558 -0.4834 3.3128 -0.2634 +49597TIP3 H260399 1.470 10.306 3.426 0.4975 -1.1335 -2.9858 +49598TIP3 OH260400 9.706 4.420 19.936 0.0541 -0.2359 -0.0254 +49598TIP3 H160401 9.722 4.351 20.000 1.4062 -0.3495 -0.4571 +49598TIP3 H260402 9.785 4.421 19.881 -0.3104 1.0685 -0.5641 +49599TIP3 OH260403 1.085 3.596 20.660 -0.1014 -0.6416 0.6060 +49599TIP3 H160404 0.993 3.578 20.643 0.0516 -0.9301 0.0503 +49599TIP3 H260405 1.085 3.679 20.707 -0.5228 0.8581 -1.8400 +49600TIP3 OH260406 2.961 7.501 22.697 0.2483 -0.4179 0.1942 +49600TIP3 H160407 2.978 7.555 22.620 0.5500 -1.6927 -0.6748 +49600TIP3 H260408 2.925 7.561 22.761 1.5504 1.0231 -0.3478 +49601TIP3 OH260409 6.696 1.673 2.442 -0.5519 0.1181 -0.0252 +49601TIP3 H160410 6.772 1.718 2.403 0.4177 -0.9845 0.5326 +49601TIP3 H260411 6.672 1.606 2.378 -0.1724 -0.4343 0.4018 +49602TIP3 OH260412 10.334 0.554 20.634 0.4313 0.4538 -0.2210 +49602TIP3 H160413 10.423 0.552 20.599 -0.0020 0.2447 -1.3553 +49602TIP3 H260414 10.285 0.493 20.580 -0.6330 1.2949 -0.2530 +49603TIP3 OH260415 10.276 1.944 1.510 0.0917 0.5228 0.2623 +49603TIP3 H160416 10.317 1.861 1.484 1.3178 0.7193 1.4346 +49603TIP3 H260417 10.239 1.979 1.429 0.2911 -0.7585 -0.4123 +49604TIP3 OH260418 3.378 4.775 21.307 0.3558 -0.3470 0.5394 +49604TIP3 H160419 3.430 4.852 21.286 1.4576 -0.5203 2.3688 +49604TIP3 H260420 3.441 4.713 21.345 -0.3729 -2.4110 -1.3638 +49605TIP3 OH260421 9.050 7.694 0.986 -0.0144 0.2255 0.1490 +49605TIP3 H160422 9.115 7.651 1.041 0.9411 0.8914 -0.4358 +49605TIP3 H260423 8.996 7.622 0.951 2.0901 -0.6400 -1.5305 +49606TIP3 OH260424 4.059 4.871 2.387 0.1078 0.1186 0.0579 +49606TIP3 H160425 4.080 4.867 2.293 1.2534 -1.2369 0.3382 +49606TIP3 H260426 4.058 4.964 2.407 -2.2864 0.5836 -1.7238 +49607TIP3 OH260427 1.358 9.970 3.516 0.0478 0.2260 0.1650 +49607TIP3 H160428 1.396 10.048 3.474 -0.0888 -0.0577 -0.4945 +49607TIP3 H260429 1.327 9.917 3.443 -0.6137 -0.0638 0.6541 +49608TIP3 OH260430 8.676 5.997 0.001 0.0203 0.1308 0.1095 +49608TIP3 H160431 8.619 6.058 0.047 0.9639 -0.0412 1.5890 +49608TIP3 H260432 8.647 5.911 0.029 -0.2522 -0.0422 -0.6850 +49609TIP3 OH260433 7.293 8.842 21.440 0.2174 -0.5976 -0.4716 +49609TIP3 H160434 7.339 8.820 21.359 0.7801 -0.3701 -0.2191 +49609TIP3 H260435 7.298 8.762 21.493 1.6105 -0.1247 0.1450 +49610TIP3 OH260436 4.231 10.479 22.177 0.6569 -0.7387 0.1089 +49610TIP3 H160437 4.161 10.463 22.241 1.7467 -1.5026 1.1508 +49610TIP3 H260438 4.230 10.574 22.163 1.4714 -0.3169 2.5617 +49611TIP3 OH260439 7.939 4.992 22.593 -0.3596 -0.2999 0.4547 +49611TIP3 H160440 7.996 5.067 22.610 -0.9917 0.2546 0.1417 +49611TIP3 H260441 7.906 4.966 22.679 -2.4473 1.6226 0.3114 +49612TIP3 OH260442 5.922 0.687 21.528 -0.5574 0.0909 0.3117 +49612TIP3 H160443 5.894 0.672 21.438 -3.3934 -1.6358 1.3567 +49612TIP3 H260444 5.873 0.764 21.556 -0.0923 0.2980 0.5673 +49613TIP3 OH260445 3.889 11.158 20.048 0.0649 0.6880 0.1149 +49613TIP3 H160446 3.848 11.128 19.967 -0.1984 -1.6950 1.0376 +49613TIP3 H260447 3.982 11.166 20.027 0.1230 -0.6730 -0.2699 +49614TIP3 OH260448 10.002 11.579 1.374 -0.3216 -0.2035 -0.3269 +49614TIP3 H160449 9.922 11.597 1.325 -0.6121 -0.1099 0.1721 +49614TIP3 H260450 10.073 11.591 1.310 -0.6416 0.6259 -0.5443 +49615TIP3 OH260451 3.096 1.689 22.865 -0.7278 0.5516 0.4438 +49615TIP3 H160452 3.121 1.598 22.879 0.1492 0.7865 0.4751 +49615TIP3 H260453 3.067 1.720 22.950 0.0999 0.6383 0.6944 +49616TIP3 OH260454 11.399 10.727 20.807 0.0509 0.1624 -0.1310 +49616TIP3 H160455 11.438 10.761 20.726 0.6883 1.3699 0.6405 +49616TIP3 H260456 11.450 10.649 20.827 0.1112 0.0446 -0.7089 +49617TIP3 OH260457 4.086 7.033 3.225 -0.3598 0.3438 0.3133 +49617TIP3 H160458 4.109 7.023 3.317 -2.9002 0.3401 1.0486 +49617TIP3 H260459 3.998 7.071 3.227 0.1363 1.8302 -2.1556 +49618TIP3 OH260460 5.241 10.819 19.998 0.2352 -0.1841 0.0527 +49618TIP3 H160461 5.195 10.746 19.956 -0.6674 0.2655 0.2323 +49618TIP3 H260462 5.171 10.871 20.038 1.0408 -0.9594 2.7163 +49619TIP3 OH260463 7.249 0.484 1.375 0.0911 -0.1648 0.2440 +49619TIP3 H160464 7.315 0.477 1.307 1.1398 -0.4096 1.2524 +49619TIP3 H260465 7.292 0.534 1.445 -0.6759 -0.5922 1.0477 +49620TIP3 OH260466 11.376 5.459 20.332 -0.9076 -0.0490 -0.1763 +49620TIP3 H160467 11.338 5.515 20.265 -0.0492 -1.4645 -1.9104 +49620TIP3 H260468 11.316 5.467 20.406 -2.3926 0.8472 -1.4152 +49621TIP3 OH260469 7.061 10.688 22.306 -0.4180 -0.0905 0.8566 +49621TIP3 H160470 7.041 10.764 22.252 -0.8948 -0.7445 0.0826 +49621TIP3 H260471 7.017 10.615 22.262 1.2680 -1.0831 0.7333 +49622TIP3 OH260472 9.852 10.153 22.897 0.1079 -0.5762 0.3295 +49622TIP3 H160473 9.861 10.212 22.972 -1.5437 -0.0787 0.1746 +49622TIP3 H260474 9.896 10.072 22.924 -0.1783 -0.2859 1.7100 +49623TIP3 OH260475 3.463 1.255 1.864 0.3103 0.1407 0.3623 +49623TIP3 H160476 3.387 1.201 1.843 1.0416 -0.1679 -1.7581 +49623TIP3 H260477 3.523 1.195 1.909 0.7237 -0.6410 -1.1411 +49624TIP3 OH260478 4.061 10.612 22.393 0.1201 -0.6777 -0.3548 +49624TIP3 H160479 3.976 10.575 22.370 0.1167 -0.9853 0.1468 +49624TIP3 H260480 4.042 10.702 22.421 -0.0776 -0.8352 0.0246 +49625TIP3 OH260481 7.853 9.403 20.980 0.4336 -0.1911 0.6244 +49625TIP3 H160482 7.774 9.456 20.993 1.7011 2.0142 -0.0386 +49625TIP3 H260483 7.826 9.334 20.920 -1.0674 0.3111 0.6780 +49626TIP3 OH260484 1.206 8.626 2.037 -0.2172 -0.2193 0.5860 +49626TIP3 H160485 1.133 8.679 2.070 0.4879 0.7437 0.6078 +49626TIP3 H260486 1.205 8.548 2.093 -0.7733 0.1209 1.0656 +49627TIP3 OH260487 3.356 9.211 2.067 -0.0908 0.0605 0.0018 +49627TIP3 H160488 3.313 9.230 1.984 2.7793 -0.2301 -1.6899 +49627TIP3 H260489 3.334 9.285 2.123 0.2641 1.8243 -2.0399 +49628TIP3 OH260490 10.578 0.500 23.375 -0.1834 0.1700 -0.0032 +49628TIP3 H160491 10.670 0.522 23.390 -0.5431 1.9959 -0.2526 +49628TIP3 H260492 10.529 0.568 23.422 -1.4124 -0.9356 0.3670 +49629TIP3 OH260493 9.722 5.361 19.648 0.1296 0.4602 0.0252 +49629TIP3 H160494 9.702 5.449 19.678 1.1256 0.7133 -0.0114 +49629TIP3 H260495 9.690 5.358 19.558 -1.6425 0.1387 0.6226 +49630TIP3 OH260496 9.663 4.159 1.638 0.0351 0.3074 0.4833 +49630TIP3 H160497 9.629 4.073 1.661 -0.2146 0.2405 -0.1123 +49630TIP3 H260498 9.754 4.144 1.613 -0.8966 -0.3524 -2.8804 +49631TIP3 OH260499 7.238 5.603 22.352 -0.6027 -0.1109 -0.1716 +49631TIP3 H160500 7.192 5.523 22.378 -0.0228 -0.2628 0.4092 +49631TIP3 H260501 7.276 5.583 22.267 -3.2510 0.6784 -1.6478 +49632TIP3 OH260502 0.808 3.054 4.154 0.3976 0.2309 0.0009 +49632TIP3 H160503 0.861 2.994 4.207 0.4427 2.0503 2.1515 +49632TIP3 H260504 0.818 3.139 4.197 -1.5913 1.3037 -1.5172 +49633TIP3 OH260505 10.268 9.577 20.478 0.5130 0.2545 0.8199 +49633TIP3 H160506 10.188 9.602 20.432 0.0752 -1.1441 0.7595 +49633TIP3 H260507 10.309 9.512 20.421 1.1805 0.2444 1.3008 +49634TIP3 OH260508 6.603 3.281 1.319 0.8541 -0.0454 0.1403 +49634TIP3 H160509 6.663 3.286 1.244 0.1039 -2.1296 -0.6561 +49634TIP3 H260510 6.571 3.370 1.330 -0.6163 -0.0096 -3.3820 +49635TIP3 OH260511 1.758 2.905 21.011 0.2313 0.5306 0.6315 +49635TIP3 H160512 1.841 2.890 21.057 -0.5602 0.6979 2.1869 +49635TIP3 H260513 1.694 2.853 21.061 -0.5133 -0.0867 -0.9007 +49636TIP3 OH260514 6.998 8.730 1.753 0.5247 0.8548 0.3611 +49636TIP3 H160515 7.033 8.641 1.750 0.1526 0.6760 1.1003 +49636TIP3 H260516 6.932 8.732 1.683 -0.6857 -0.0011 1.4079 +49637TIP3 OH260517 4.648 5.222 1.571 -0.3009 -0.4418 -0.3448 +49637TIP3 H160518 4.731 5.175 1.564 0.3114 0.7686 -1.7319 +49637TIP3 H260519 4.610 5.192 1.654 2.5380 0.5540 1.4870 +49638TIP3 OH260520 3.055 6.787 22.105 0.0095 0.4239 0.2425 +49638TIP3 H160521 3.011 6.735 22.038 -2.1434 1.8862 0.4138 +49638TIP3 H260522 3.041 6.739 22.186 0.3179 -0.0238 0.0322 +49639TIP3 OH260523 11.392 4.642 1.471 0.0140 -0.3486 0.2619 +49639TIP3 H160524 11.336 4.623 1.395 1.6183 -0.1283 -1.0312 +49639TIP3 H260525 11.433 4.726 1.450 1.4491 -0.8880 0.7644 +49640TIP3 OH260526 6.644 11.460 20.205 0.2293 0.3270 -0.7068 +49640TIP3 H160527 6.682 11.436 20.290 0.0691 0.0256 -0.7203 +49640TIP3 H260528 6.665 11.386 20.148 -1.6076 -0.5259 -0.3548 +49641TIP3 OH260529 2.183 0.684 1.866 0.5123 0.1695 1.0288 +49641TIP3 H160530 2.251 0.743 1.833 0.9144 -1.3471 -1.0969 +49641TIP3 H260531 2.227 0.599 1.874 -0.6983 -0.4603 1.3326 +49642TIP3 OH260532 11.422 4.253 22.044 -0.6408 -0.0692 0.0454 +49642TIP3 H160533 11.497 4.215 22.000 -0.4398 0.0841 0.2551 +49642TIP3 H260534 11.350 4.244 21.980 -0.5538 -0.6138 0.0180 +49643TIP3 OH260535 0.664 6.703 0.085 -0.1830 -0.2885 -0.1522 +49643TIP3 H160536 0.688 6.611 0.087 -0.9729 -0.5158 -0.6224 +49643TIP3 H260537 0.572 6.703 0.056 0.2748 0.7369 -1.7108 +49644TIP3 OH260538 11.025 5.038 2.069 -0.0522 -0.2108 0.0111 +49644TIP3 H160539 11.012 4.953 2.111 0.0996 -0.3101 -0.1358 +49644TIP3 H260540 11.045 5.016 1.978 -0.1611 -0.0098 -0.0622 +49645TIP3 OH260541 1.858 1.223 1.714 -0.4743 0.2330 -0.2418 +49645TIP3 H160542 1.874 1.190 1.626 -0.4561 1.0919 -0.5707 +49645TIP3 H260543 1.889 1.314 1.712 1.3833 -0.2987 1.2150 +49646TIP3 OH260544 7.563 4.936 2.912 0.2353 -0.0707 -0.4457 +49646TIP3 H160545 7.473 4.911 2.933 -0.2703 0.7710 -1.5164 +49646TIP3 H260546 7.596 4.863 2.860 0.3835 -0.6482 0.4353 +49647TIP3 OH260547 6.777 8.226 21.439 0.3284 0.8157 0.1572 +49647TIP3 H160548 6.683 8.227 21.422 0.3861 -2.5636 -1.0811 +49647TIP3 H260549 6.813 8.291 21.378 -1.2279 3.6408 2.0147 +49648TIP3 OH260550 11.203 1.035 2.999 0.1187 0.1583 0.3571 +49648TIP3 H160551 11.116 0.996 3.008 -0.0272 0.2418 -0.6055 +49648TIP3 H260552 11.186 1.128 2.985 0.1890 -0.1694 -2.4861 +49649TIP3 OH260553 5.879 6.011 2.473 -0.0612 0.2155 -0.3907 +49649TIP3 H160554 5.821 5.988 2.401 0.2751 -1.1503 -0.2556 +49649TIP3 H260555 5.960 5.963 2.455 0.4299 0.7549 0.3065 +49650TIP3 OH260556 4.521 6.989 2.561 -0.3620 0.0292 -0.1512 +49650TIP3 H160557 4.570 6.991 2.478 -2.8116 1.1353 -1.7004 +49650TIP3 H260558 4.535 7.076 2.598 -0.3632 0.0071 -0.0998 +49651TIP3 OH260559 3.217 1.252 0.296 -0.4297 0.1768 0.3312 +49651TIP3 H160560 3.188 1.176 0.347 -1.0597 0.3570 0.2492 +49651TIP3 H260561 3.285 1.217 0.238 -0.5374 -0.2698 0.4692 +49652TIP3 OH260562 1.278 1.037 23.551 0.1358 -0.2823 0.6812 +49652TIP3 H160563 1.267 1.120 23.598 1.0494 0.4670 -0.3863 +49652TIP3 H260564 1.212 1.040 23.482 -1.9135 -1.8422 2.4377 +49653TIP3 OH260565 3.339 6.089 21.425 -0.3272 -0.1963 -0.0259 +49653TIP3 H160566 3.392 6.115 21.500 1.0249 1.5873 -1.4782 +49653TIP3 H260567 3.295 6.170 21.397 0.3304 -0.4366 -1.9517 +49654TIP3 OH260568 1.060 1.252 22.101 -0.3578 -0.1570 0.1398 +49654TIP3 H160569 0.980 1.290 22.137 -0.3835 -0.9615 0.9672 +49654TIP3 H260570 1.089 1.189 22.168 0.9751 0.1382 -0.1287 +49655TIP3 OH260571 10.587 9.038 23.366 0.1592 0.1725 0.6318 +49655TIP3 H160572 10.523 9.087 23.418 -1.5881 0.7999 -1.9396 +49655TIP3 H260573 10.546 8.953 23.350 1.0184 -0.3077 0.8843 +49656TIP3 OH260574 4.487 0.064 23.122 0.0644 -0.0986 -0.3292 +49656TIP3 H160575 4.393 0.051 23.132 0.0144 0.7976 0.6147 +49656TIP3 H260576 4.527 -0.014 23.160 -0.2506 -2.6526 -4.5649 +49657TIP3 OH260577 0.640 7.896 20.152 -0.0266 0.8122 0.0409 +49657TIP3 H160578 0.572 7.839 20.116 1.7310 -0.8046 -0.9075 +49657TIP3 H260579 0.617 7.905 20.245 0.1747 -2.3656 0.4967 +49658TIP3 OH260580 7.760 5.574 0.599 -0.1417 -0.0282 -0.3141 +49658TIP3 H160581 7.675 5.617 0.607 0.3929 0.7789 1.6187 +49658TIP3 H260582 7.769 5.524 0.680 0.5936 -1.3347 -1.1704 +49659TIP3 OH260583 2.757 0.477 23.328 0.3909 0.2112 0.4947 +49659TIP3 H160584 2.810 0.410 23.286 1.2396 -0.4219 2.4229 +49659TIP3 H260585 2.711 0.520 23.257 -0.4002 -2.5836 -0.8295 +49660TIP3 OH260586 11.308 0.268 0.304 0.0781 -0.5104 -0.0980 +49660TIP3 H160587 11.398 0.242 0.283 0.2114 -0.9928 0.9851 +49660TIP3 H260588 11.314 0.308 0.390 -1.0548 -2.7533 1.1265 +49661TIP3 OH260589 10.113 11.367 20.903 -0.2905 0.2068 -0.1260 +49661TIP3 H160590 10.118 11.458 20.875 0.9719 0.4334 0.7658 +49661TIP3 H260591 10.172 11.320 20.844 -1.0778 -0.0843 -0.7017 +49662TIP3 OH260592 8.544 1.976 19.678 -0.0769 -0.5002 -0.8262 +49662TIP3 H160593 8.494 1.950 19.600 0.8816 -1.6886 -1.0718 +49662TIP3 H260594 8.631 1.939 19.664 0.4276 0.2172 0.3170 +49663TIP3 OH260595 4.272 9.793 20.586 0.2545 -0.7674 0.2289 +49663TIP3 H160596 4.181 9.818 20.571 -0.2023 -2.0989 0.6988 +49663TIP3 H260597 4.312 9.871 20.625 0.0340 0.7847 -2.3674 +49664TIP3 OH260598 7.787 7.810 23.127 -0.0439 0.0036 0.0037 +49664TIP3 H160599 7.880 7.825 23.110 0.2249 -1.5424 -0.0262 +49664TIP3 H260600 7.754 7.768 23.048 -0.5423 -0.3435 0.3861 +49665TIP3 OH260601 3.892 0.460 1.405 -0.3574 0.4154 -0.8209 +49665TIP3 H160602 3.970 0.502 1.442 -0.1255 0.0265 -0.8669 +49665TIP3 H260603 3.922 0.373 1.378 -1.4270 -0.8744 1.7856 +49666TIP3 OH260604 9.068 10.152 22.119 -0.2194 -0.0541 -0.2663 +49666TIP3 H160605 9.108 10.222 22.068 1.1620 -1.2551 -0.9375 +49666TIP3 H260606 9.013 10.105 22.056 -1.1205 0.3941 0.1727 +49667TIP3 OH260607 3.258 5.706 3.636 -0.1252 0.0324 -0.1400 +49667TIP3 H160608 3.318 5.706 3.711 -0.9528 1.3805 0.5632 +49667TIP3 H260609 3.257 5.615 3.605 -0.0168 -0.6109 1.6726 +49668TIP3 OH260610 6.566 8.935 19.529 -0.1904 -0.8262 -0.0620 +49668TIP3 H160611 6.540 9.001 19.465 1.6845 -0.1343 -0.1739 +49668TIP3 H260612 6.602 8.863 19.476 0.9481 -0.4439 0.1651 +49669TIP3 OH260613 10.570 11.469 21.507 0.0016 -0.3673 0.4952 +49669TIP3 H160614 10.630 11.521 21.454 -0.4738 -1.6647 -1.4287 +49669TIP3 H260615 10.626 11.415 21.562 0.7151 -1.7679 -1.4742 +49670TIP3 OH260616 6.386 3.021 2.328 -0.0357 -0.0816 -0.3155 +49670TIP3 H160617 6.406 3.021 2.234 -0.5797 0.7432 -0.4419 +49670TIP3 H260618 6.291 3.031 2.333 0.0555 0.5726 0.3290 +49671TIP3 OH260619 5.707 5.084 2.497 -0.0586 -0.2570 0.0720 +49671TIP3 H160620 5.765 5.110 2.568 0.4491 0.9157 -0.7341 +49671TIP3 H260621 5.661 5.164 2.473 0.1469 -0.4967 -1.2296 +49672TIP3 OH260622 5.853 1.539 4.127 -0.3257 0.1265 -0.4982 +49672TIP3 H160623 5.796 1.616 4.127 -1.8147 -0.9016 -2.2445 +49672TIP3 H260624 5.910 1.551 4.051 -1.2682 -0.9120 -1.4169 +49673TIP3 OH260625 8.568 3.422 22.244 0.2388 -0.3847 -0.0788 +49673TIP3 H160626 8.605 3.339 22.214 -0.9653 -0.7482 -0.6467 +49673TIP3 H260627 8.487 3.432 22.193 0.1240 0.9065 0.3184 +49674TIP3 OH260628 5.153 1.560 0.336 -0.3568 -0.3345 -0.6269 +49674TIP3 H160629 5.189 1.629 0.281 -0.6621 0.3492 0.0059 +49674TIP3 H260630 5.210 1.485 0.321 0.3605 0.2447 -0.8642 +49675TIP3 OH260631 0.965 1.047 2.917 0.0585 -0.3994 -0.4559 +49675TIP3 H160632 0.922 1.063 2.833 1.0544 -1.2281 -1.1545 +49675TIP3 H260633 1.054 1.079 2.905 -0.1407 0.7212 0.7573 +49676TIP3 OH260634 10.201 10.823 21.242 0.2569 -0.4968 0.4896 +49676TIP3 H160635 10.164 10.911 21.233 -0.3003 -0.8356 -0.9183 +49676TIP3 H260636 10.291 10.837 21.271 0.2930 0.5654 -0.0712 +49677TIP3 OH260637 11.299 3.772 23.470 -0.3332 0.5837 0.0394 +49677TIP3 H160638 11.258 3.829 23.535 0.2230 -0.5851 1.4774 +49677TIP3 H260639 11.389 3.803 23.464 -0.3509 0.6107 -0.0938 +49678TIP3 OH260640 7.916 2.358 0.595 -0.7963 -0.2600 0.1486 +49678TIP3 H160641 7.941 2.442 0.555 0.8359 -0.7624 0.0402 +49678TIP3 H260642 7.985 2.298 0.569 -2.2707 -1.8443 -0.3431 +49679TIP3 OH260643 4.721 3.578 3.766 0.0183 0.4326 -0.6047 +49679TIP3 H160644 4.713 3.496 3.717 -0.8501 -0.8091 1.4952 +49679TIP3 H260645 4.815 3.599 3.761 0.3349 -0.9257 -0.8309 +49680TIP3 OH260646 11.605 7.152 2.600 -0.2509 -0.2517 0.9771 +49680TIP3 H160647 11.631 7.075 2.651 -0.1716 -0.7506 0.2164 +49680TIP3 H260648 11.684 7.206 2.597 -0.0426 -0.5551 0.8086 +49681TIP3 OH260649 1.103 2.071 2.555 0.3712 -0.2023 -0.1273 +49681TIP3 H160650 1.072 2.033 2.637 -1.5116 -0.3691 -0.8410 +49681TIP3 H260651 1.069 2.011 2.488 0.6958 0.6597 -1.0796 +49682TIP3 OH260652 9.171 11.565 23.338 -0.0463 -0.1311 -0.6138 +49682TIP3 H160653 9.167 11.656 23.307 0.5166 -0.0722 -0.5309 +49682TIP3 H260654 9.149 11.571 23.431 1.7712 0.1825 -0.1654 +49683TIP3 OH260655 5.412 9.489 20.684 -0.0891 0.3000 -0.0252 +49683TIP3 H160656 5.502 9.519 20.690 -0.4110 1.4478 -0.6687 +49683TIP3 H260657 5.372 9.516 20.767 -0.1785 1.0209 -0.2925 +49684TIP3 OH260658 7.460 8.226 22.283 0.3642 0.3860 0.7614 +49684TIP3 H160659 7.550 8.197 22.267 -0.1370 0.1572 -2.4300 +49684TIP3 H260660 7.413 8.147 22.309 1.0147 0.4867 2.3340 +49685TIP3 OH260661 6.483 1.349 21.559 -0.0368 0.3072 0.7316 +49685TIP3 H160662 6.441 1.284 21.503 1.1631 0.7926 -0.8306 +49685TIP3 H260663 6.432 1.348 21.640 -0.9936 -1.4398 0.1712 +49686TIP3 OH260664 10.621 10.616 21.606 0.1086 0.0614 0.8227 +49686TIP3 H160665 10.557 10.686 21.595 1.2595 0.9670 -0.2928 +49686TIP3 H260666 10.610 10.560 21.529 -0.2446 -0.5346 1.2989 +49687TIP3 OH260667 3.363 0.414 23.292 -0.4907 -0.2320 -0.0941 +49687TIP3 H160668 3.368 0.487 23.231 -0.1352 0.8810 1.2209 +49687TIP3 H260669 3.448 0.412 23.336 -1.3951 0.3313 1.8125 +49688TIP3 OH260670 0.180 0.879 3.641 -0.0508 0.4861 -0.3680 +49688TIP3 H160671 0.167 0.804 3.583 0.4588 0.2772 -0.2107 +49688TIP3 H260672 0.163 0.845 3.729 0.3563 0.5098 -0.2787 +49689TIP3 OH260673 4.888 10.049 3.408 0.3890 0.4795 -0.2051 +49689TIP3 H160674 4.918 10.078 3.321 -2.9849 1.7428 -1.1173 +49689TIP3 H260675 4.868 9.956 3.397 -1.1797 0.8972 -1.2309 +49690TIP3 OH260676 6.647 0.568 20.935 0.0625 -0.1290 -0.1243 +49690TIP3 H160677 6.734 0.531 20.951 0.7556 1.6431 0.3836 +49690TIP3 H260678 6.654 0.612 20.851 -0.7393 -1.0015 -0.6822 +49691TIP3 OH260679 5.249 10.346 1.649 0.3894 -0.0954 0.0661 +49691TIP3 H160680 5.245 10.441 1.634 -0.5850 -0.3095 -1.2000 +49691TIP3 H260681 5.218 10.335 1.739 1.6600 0.8675 0.6596 +49692TIP3 OH260682 11.644 5.620 1.779 -0.2142 -0.4973 0.0306 +49692TIP3 H160683 11.584 5.567 1.830 -1.3415 0.1745 -0.5510 +49692TIP3 H260684 11.730 5.604 1.818 -0.9042 -0.6991 1.5339 +49693TIP3 OH260685 0.530 7.581 21.137 0.2880 0.5693 0.1672 +49693TIP3 H160686 0.625 7.579 21.125 0.0247 0.3511 -2.4518 +49693TIP3 H260687 0.498 7.643 21.071 -1.3080 1.7620 1.9508 +49694TIP3 OH260688 0.429 7.338 3.160 -0.1834 0.6984 -0.2950 +49694TIP3 H160689 0.443 7.260 3.213 1.4206 0.8623 -0.4282 +49694TIP3 H260690 0.442 7.308 3.070 4.0760 1.6793 -0.2346 +49695TIP3 OH260691 1.832 0.866 21.955 -0.1476 -0.1233 0.5461 +49695TIP3 H160692 1.866 0.857 22.044 0.0592 0.0551 0.4861 +49695TIP3 H260693 1.845 0.779 21.916 -0.8885 -0.4000 0.9136 +49696TIP3 OH260694 3.038 2.574 1.863 0.0988 0.2921 0.1945 +49696TIP3 H160695 2.978 2.629 1.913 -1.7281 -3.0944 2.0536 +49696TIP3 H260696 3.089 2.527 1.929 -0.1883 -2.0280 -1.1201 +49697TIP3 OH260697 8.892 3.660 1.218 0.0936 0.1159 -0.4583 +49697TIP3 H160698 8.862 3.570 1.209 -0.4555 0.3878 -1.5032 +49697TIP3 H260699 8.822 3.704 1.266 1.0718 -0.3461 1.4823 +49698TIP3 OH260700 9.341 3.566 22.889 -0.1463 0.5617 -0.4132 +49698TIP3 H160701 9.267 3.599 22.940 0.8578 0.2033 1.3357 +49698TIP3 H260702 9.329 3.605 22.802 -1.5926 1.6496 0.2279 +49699TIP3 OH260703 10.466 2.837 20.071 0.7002 -0.4910 -0.2731 +49699TIP3 H160704 10.497 2.794 19.991 3.3546 1.2369 -0.2745 +49699TIP3 H260705 10.487 2.774 20.141 -1.2594 -1.8283 -0.7946 +49700TIP3 OH260706 9.949 2.722 2.949 -0.1178 -0.3155 -0.1853 +49700TIP3 H160707 9.903 2.689 2.871 -0.5749 0.6050 -0.3184 +49700TIP3 H260708 10.016 2.780 2.914 0.3059 -0.6530 0.0690 +49701TIP3 OH260709 1.475 2.582 3.141 -0.0578 0.5230 0.2473 +49701TIP3 H160710 1.568 2.601 3.155 0.5955 -2.8623 1.4106 +49701TIP3 H260711 1.472 2.541 3.055 -0.0143 -1.5485 1.1795 +49702TIP3 OH260712 7.350 4.053 1.849 0.3336 0.2282 -0.0474 +49702TIP3 H160713 7.344 4.141 1.887 -0.1340 0.6129 -0.9826 +49702TIP3 H260714 7.406 4.064 1.772 1.5852 -0.6192 0.7199 +49703TIP3 OH260715 7.000 8.650 1.439 -0.3097 -0.1681 0.6624 +49703TIP3 H160716 7.074 8.710 1.445 -0.5552 0.1216 0.8324 +49703TIP3 H260717 7.028 8.573 1.489 0.1313 -0.3325 0.1735 +49704TIP3 OH260718 10.342 5.151 21.626 -0.2334 -0.3146 0.2923 +49704TIP3 H160719 10.405 5.220 21.605 0.6320 -1.2741 -0.3978 +49704TIP3 H260720 10.365 5.125 21.716 -0.1289 -0.1554 0.3135 +49705TIP3 OH260721 7.837 3.011 19.934 -0.6037 0.0981 0.0049 +49705TIP3 H160722 7.760 2.959 19.913 0.3421 -0.4391 -2.5680 +49705TIP3 H260723 7.874 3.034 19.848 0.3210 3.0701 1.0754 +49706TIP3 OH260724 2.824 6.128 2.701 -0.6534 0.1432 -0.2765 +49706TIP3 H160725 2.851 6.194 2.637 0.7738 -0.7652 -0.6663 +49706TIP3 H260726 2.730 6.119 2.688 -0.3725 -0.1855 -2.4472 +49707TIP3 OH260727 6.314 5.733 21.092 -0.5078 -0.1099 -0.0491 +49707TIP3 H160728 6.234 5.748 21.142 -1.1249 -1.8332 -0.4145 +49707TIP3 H260729 6.385 5.746 21.154 -1.1764 -0.4559 0.8134 +49708TIP3 OH260730 1.022 6.186 20.454 -0.1463 -0.8984 0.1703 +49708TIP3 H160731 1.005 6.279 20.467 2.3027 -0.3526 -0.0099 +49708TIP3 H260732 0.958 6.142 20.510 -0.5198 0.9353 1.2697 +49709TIP3 OH260733 2.467 0.064 0.179 0.3775 0.9889 0.1488 +49709TIP3 H160734 2.372 0.078 0.176 0.4441 1.3904 -0.1419 +49709TIP3 H260735 2.490 0.079 0.270 0.1318 0.6885 0.2634 +49710TIP3 OH260736 9.452 7.888 0.884 0.1461 -0.4052 0.2960 +49710TIP3 H160737 9.493 7.889 0.970 -2.0643 0.5512 1.4374 +49710TIP3 H260738 9.463 7.977 0.851 -0.4479 -0.3107 0.3432 +49711TIP3 OH260739 1.611 5.956 22.248 0.1936 -0.4326 0.0988 +49711TIP3 H160740 1.594 5.896 22.320 -2.3598 0.5066 0.3993 +49711TIP3 H260741 1.567 5.917 22.172 -0.1613 0.2632 -0.0719 +49712TIP3 OH260742 5.215 5.138 0.795 0.1976 -0.1543 0.4863 +49712TIP3 H160743 5.224 5.097 0.709 -1.3655 -0.9225 0.6589 +49712TIP3 H260744 5.126 5.171 0.798 0.6780 1.1567 1.2886 +49713TIP3 OH260745 7.670 4.656 22.564 -0.0575 0.0860 0.4711 +49713TIP3 H160746 7.727 4.696 22.499 2.3002 1.4268 3.1339 +49713TIP3 H260747 7.704 4.567 22.574 0.8621 0.5022 1.1934 +49714TIP3 OH260748 4.815 3.874 22.421 -0.5656 -0.1866 0.1702 +49714TIP3 H160749 4.854 3.947 22.469 -0.0695 -0.2650 -0.1004 +49714TIP3 H260750 4.862 3.873 22.337 -1.2842 -0.1688 -0.2370 +49715TIP3 OH260751 3.591 2.699 0.228 -0.3026 0.4031 -0.4839 +49715TIP3 H160752 3.602 2.604 0.230 0.5477 0.5090 0.3858 +49715TIP3 H260753 3.672 2.731 0.187 -0.6777 0.7428 -0.9647 +49716TIP3 OH260754 2.559 9.828 3.048 0.0738 -0.2266 -0.2567 +49716TIP3 H160755 2.484 9.856 2.998 -0.8746 1.3114 1.8855 +49716TIP3 H260756 2.621 9.901 3.043 1.0205 -1.0501 -1.1287 +49717TIP3 OH260757 8.985 3.827 2.732 -0.1326 1.1856 0.0611 +49717TIP3 H160758 8.939 3.782 2.802 0.7704 2.5493 1.6096 +49717TIP3 H260759 8.966 3.776 2.653 -0.9890 -0.5307 1.3227 +49718TIP3 OH260760 1.764 8.232 21.108 0.1976 -0.0558 -0.8262 +49718TIP3 H160761 1.686 8.272 21.070 -0.1184 0.6904 0.5379 +49718TIP3 H260762 1.822 8.216 21.034 -0.3094 1.5155 -1.5979 +49719TIP3 OH260763 4.644 1.549 0.265 -0.1294 0.1668 0.2301 +49719TIP3 H160764 4.656 1.643 0.256 0.1738 0.0152 -1.1202 +49719TIP3 H260765 4.552 1.539 0.289 0.3681 0.9014 2.6957 +49720TIP3 OH260766 4.988 9.103 23.506 0.1139 0.4363 -0.1070 +49720TIP3 H160767 4.955 9.153 23.432 -1.8165 -0.3271 0.1771 +49720TIP3 H260768 4.926 9.122 23.577 0.7148 -0.4966 0.6936 +49721TIP3 OH260769 2.520 3.484 21.172 0.3304 -0.0235 -0.2025 +49721TIP3 H160770 2.464 3.477 21.094 -1.2657 0.1189 0.8737 +49721TIP3 H260771 2.538 3.578 21.179 0.1451 0.0114 -0.1798 +49722TIP3 OH260772 10.599 11.628 2.591 0.2404 -0.4956 -0.2126 +49722TIP3 H160773 10.624 11.579 2.512 1.7534 -0.6194 0.3008 +49722TIP3 H260774 10.580 11.560 2.656 -1.6535 -0.4008 -0.6203 +49723TIP3 OH260775 11.203 10.889 2.312 0.1913 0.0996 -0.5904 +49723TIP3 H160776 11.112 10.866 2.295 0.0863 0.6343 -0.7630 +49723TIP3 H260777 11.253 10.812 2.283 -0.2882 -0.7535 0.7510 +49724TIP3 OH260778 0.805 9.975 0.212 0.3607 -0.3733 0.0648 +49724TIP3 H160779 0.787 10.033 0.287 -2.7151 -0.2160 -0.6725 +49724TIP3 H260780 0.838 10.034 0.145 -1.6507 0.4577 -0.2901 +49725TIP3 OH260781 11.652 11.025 4.352 -0.3582 0.5810 0.2440 +49725TIP3 H160782 11.742 10.995 4.359 0.5955 2.8241 -1.2325 +49725TIP3 H260783 11.636 11.031 4.258 -1.5505 1.5672 0.4924 +49726TIP3 OH260784 3.169 2.300 21.971 -0.3628 0.0841 -0.1978 +49726TIP3 H160785 3.097 2.267 21.918 -0.3545 -0.5184 0.1582 +49726TIP3 H260786 3.132 2.306 22.059 -0.1206 0.2496 -0.1067 +49727TIP3 OH260787 6.189 8.524 23.126 -0.1364 0.0055 0.4401 +49727TIP3 H160788 6.113 8.504 23.181 -1.3212 -0.0312 -1.1558 +49727TIP3 H260789 6.237 8.591 23.175 -1.0445 -0.1502 1.5885 +49728TIP3 OH260790 5.917 4.264 0.459 -0.1219 -0.1217 0.1506 +49728TIP3 H160791 5.844 4.264 0.398 -0.0336 -0.9437 0.0301 +49728TIP3 H260792 5.877 4.239 0.543 0.2124 -1.9968 -0.1994 +49729TIP3 OH260793 2.582 8.281 19.543 0.3983 0.2008 0.2585 +49729TIP3 H160794 2.667 8.272 19.586 1.1429 0.4806 -1.0920 +49729TIP3 H260795 2.585 8.218 19.471 -0.7080 -0.0771 0.4433 +49730TIP3 OH260796 4.679 10.268 1.706 0.2589 0.2187 0.6484 +49730TIP3 H160797 4.705 10.359 1.690 1.6517 -0.1620 0.6562 +49730TIP3 H260798 4.592 10.275 1.744 -0.3388 1.4715 -0.8253 +49731TIP3 OH260799 5.629 8.787 1.988 0.2417 -0.2703 -0.9356 +49731TIP3 H160800 5.641 8.699 1.952 3.6012 -0.5928 0.6377 +49731TIP3 H260801 5.675 8.845 1.928 -0.3490 0.1957 -0.9537 +49732TIP3 OH260802 11.088 2.143 1.145 0.2671 0.4319 0.2790 +49732TIP3 H160803 11.047 2.058 1.158 -0.0016 0.3241 -1.1027 +49732TIP3 H260804 11.016 2.206 1.156 -0.2652 0.2642 -1.7729 +49733TIP3 OH260805 2.492 0.900 1.109 0.5700 -0.3039 -0.4482 +49733TIP3 H160806 2.409 0.938 1.080 0.0603 0.0290 1.3255 +49733TIP3 H260807 2.512 0.833 1.044 -2.5040 -2.3289 0.4903 +49734TIP3 OH260808 5.887 11.262 1.778 0.0266 -0.3514 -0.7924 +49734TIP3 H160809 5.835 11.323 1.726 -0.6168 0.0024 0.2283 +49734TIP3 H260810 5.852 11.269 1.866 1.0142 -1.0163 -0.3158 +49735TIP3 OH260811 5.858 6.127 22.211 0.6671 0.2482 -0.1395 +49735TIP3 H160812 5.944 6.100 22.177 0.7749 -2.0644 1.6906 +49735TIP3 H260813 5.852 6.220 22.191 0.4260 -0.7604 -6.8766 +49736TIP3 OH260814 10.365 1.738 20.720 -0.2227 -0.0960 0.0900 +49736TIP3 H160815 10.331 1.819 20.681 0.9298 0.3454 -0.0295 +49736TIP3 H260816 10.287 1.696 20.759 -1.0877 0.3154 -1.1424 +49737TIP3 OH260817 11.616 4.146 21.828 0.1245 -0.4316 0.5606 +49737TIP3 H160818 11.694 4.151 21.774 0.5045 -2.1935 0.8860 +49737TIP3 H260819 11.544 4.139 21.766 0.3449 -0.2163 0.2750 +49738TIP3 OH260820 1.657 1.024 20.695 -0.6910 -0.0486 -0.2950 +49738TIP3 H160821 1.565 1.031 20.722 -0.4460 0.1428 0.5214 +49738TIP3 H260822 1.704 1.078 20.758 -0.2220 1.4492 -1.8633 +49739TIP3 OH260823 8.640 3.041 2.786 0.6012 0.5384 -0.1708 +49739TIP3 H160824 8.672 3.074 2.703 -0.1916 3.1439 0.4510 +49739TIP3 H260825 8.545 3.032 2.774 0.5806 0.1825 0.2190 +49740TIP3 OH260826 9.193 1.711 3.126 -0.1759 -0.3890 0.2586 +49740TIP3 H160827 9.145 1.705 3.044 -0.1721 -0.0459 0.2310 +49740TIP3 H260828 9.183 1.625 3.166 -0.4197 -0.4653 0.0340 +49741TIP3 OH260829 5.190 0.941 23.216 0.5480 -0.2916 -0.0788 +49741TIP3 H160830 5.225 0.874 23.275 -0.2856 0.8822 1.8180 +49741TIP3 H260831 5.257 1.009 23.214 0.3804 -0.1275 -0.1505 +49742TIP3 OH260832 3.113 9.060 19.603 0.0883 -0.2861 -0.0304 +49742TIP3 H160833 3.018 9.077 19.601 -0.0260 -0.6588 1.3019 +49742TIP3 H260834 3.127 8.993 19.536 -1.1584 -2.7382 1.9771 +49743TIP3 OH260835 11.559 7.555 1.005 -0.3039 0.0913 0.4846 +49743TIP3 H160836 11.470 7.533 0.979 -0.1233 -1.3759 1.0007 +49743TIP3 H260837 11.562 7.537 1.099 0.6602 -0.3158 0.3893 +49744TIP3 OH260838 1.384 5.000 21.902 0.2404 0.1165 0.0388 +49744TIP3 H160839 1.463 4.969 21.857 0.3297 -0.7474 0.7675 +49744TIP3 H260840 1.338 5.051 21.835 0.8611 -0.3000 -0.7341 +49745TIP3 OH260841 9.477 5.064 2.554 0.4067 0.2865 0.0932 +49745TIP3 H160842 9.430 5.078 2.472 1.1102 -0.3414 -0.4393 +49745TIP3 H260843 9.560 5.110 2.541 0.4876 0.2472 0.4860 +49746TIP3 OH260844 5.174 4.060 19.702 0.0137 -0.5334 -0.4275 +49746TIP3 H160845 5.121 4.116 19.645 -0.5760 -3.4902 -3.0151 +49746TIP3 H260846 5.252 4.040 19.651 0.5159 -1.5657 0.6913 +49747TIP3 OH260847 3.348 11.012 2.747 0.3531 -0.0352 0.6400 +49747TIP3 H160848 3.301 10.935 2.778 0.5113 -1.0855 -1.5092 +49747TIP3 H260849 3.280 11.078 2.733 -0.1280 -0.6348 0.1199 +49748TIP3 OH260850 2.088 9.262 1.409 0.0898 0.5110 0.2789 +49748TIP3 H160851 2.074 9.169 1.394 0.3036 0.5824 -0.4027 +49748TIP3 H260852 2.177 9.278 1.378 0.4905 0.7147 1.4761 +49749TIP3 OH260853 -0.001 7.375 22.509 -0.6191 0.0750 0.2246 +49749TIP3 H160854 0.067 7.308 22.518 -0.4308 -0.0332 -1.6761 +49749TIP3 H260855 -0.056 7.344 22.437 -2.6489 0.2235 1.6209 +49750TIP3 OH260856 6.722 11.440 21.205 -0.2348 0.6820 0.2563 +49750TIP3 H160857 6.718 11.411 21.296 -0.9276 -0.3956 -0.0914 +49750TIP3 H260858 6.795 11.391 21.168 0.3618 1.4874 0.3399 +49751TIP3 OH260859 7.000 11.351 0.220 0.1561 0.2709 -0.2749 +49751TIP3 H160860 6.940 11.423 0.199 -1.0027 -1.2162 -2.4087 +49751TIP3 H260861 7.076 11.367 0.164 0.5117 0.5852 0.2928 +49752TIP3 OH260862 11.146 1.149 23.161 -0.2550 -0.0882 -0.2509 +49752TIP3 H160863 11.201 1.227 23.169 0.4886 -0.6134 -0.2019 +49752TIP3 H260864 11.183 1.101 23.087 0.1705 -1.0911 0.5958 +49753TIP3 OH260865 5.250 0.947 0.932 -0.1529 0.1071 -0.0379 +49753TIP3 H160866 5.280 0.895 1.007 -1.2135 1.0807 1.1210 +49753TIP3 H260867 5.183 0.893 0.891 -0.6312 0.1602 0.6405 +49754TIP3 OH260868 4.187 2.771 1.435 0.9888 -0.5669 -0.2252 +49754TIP3 H160869 4.241 2.725 1.370 -0.0072 -0.6857 -0.9953 +49754TIP3 H260870 4.097 2.755 1.407 0.5914 1.6823 -0.4122 +49755TIP3 OH260871 3.431 8.368 22.434 0.1159 0.3142 0.0502 +49755TIP3 H160872 3.389 8.423 22.367 -0.5020 -0.5545 -0.2887 +49755TIP3 H260873 3.511 8.415 22.455 -0.7970 1.7982 0.3953 +49756TIP3 OH260874 6.814 10.237 2.361 0.1927 0.2741 0.0441 +49756TIP3 H160875 6.729 10.216 2.399 -1.0851 1.1150 -2.1349 +49756TIP3 H260876 6.863 10.155 2.366 -2.4269 -1.6839 -2.7145 +49757TIP3 OH260877 7.842 9.332 3.210 0.3253 0.2764 0.2174 +49757TIP3 H160878 7.761 9.365 3.170 0.5661 1.1030 0.3855 +49757TIP3 H260879 7.817 9.248 3.248 0.0439 -0.4752 -1.5075 +49758TIP3 OH260880 6.874 5.787 0.900 -0.7031 0.1150 -0.4668 +49758TIP3 H160881 6.833 5.794 0.814 1.8907 0.3256 -1.7707 +49758TIP3 H260882 6.847 5.867 0.946 -0.9040 0.7414 -1.6289 +49759TIP3 OH260883 8.070 8.119 21.491 0.1056 0.4657 -0.4564 +49759TIP3 H160884 8.018 8.173 21.432 -0.0745 -0.5482 -1.2457 +49759TIP3 H260885 8.076 8.170 21.572 -2.1908 0.5530 -0.2994 +49760TIP3 OH260886 1.519 10.099 20.683 -0.0719 0.1734 0.4536 +49760TIP3 H160887 1.514 10.015 20.728 -1.1758 0.6735 1.2965 +49760TIP3 H260888 1.605 10.099 20.641 -0.2042 -1.5342 0.1114 +49761TIP3 OH260889 9.582 4.224 21.388 0.1299 -0.4842 0.5909 +49761TIP3 H160890 9.535 4.307 21.376 0.4284 -0.4630 -0.5661 +49761TIP3 H260891 9.646 4.242 21.456 0.7127 0.4814 -0.1873 +49762TIP3 OH260892 4.377 5.054 20.929 0.6824 -0.1622 0.2365 +49762TIP3 H160893 4.351 5.145 20.947 -0.0357 0.6338 -3.9030 +49762TIP3 H260894 4.462 5.062 20.885 0.9460 -1.5946 0.4460 +49763TIP3 OH260895 6.224 10.599 20.591 -0.0938 -0.0976 -0.1471 +49763TIP3 H160896 6.258 10.667 20.534 0.6260 -0.5510 -0.2767 +49763TIP3 H260897 6.150 10.561 20.543 0.5796 -0.5548 -0.8385 +49764TIP3 OH260898 8.460 5.264 2.057 -0.6217 -0.0304 -0.5619 +49764TIP3 H160899 8.422 5.314 2.129 -1.3766 -1.8025 0.3473 +49764TIP3 H260900 8.554 5.261 2.076 -0.7541 -0.0815 0.1010 +49765TIP3 OH260901 0.586 4.685 2.695 -0.4126 0.0385 0.6564 +49765TIP3 H160902 0.652 4.678 2.626 -1.9561 0.0771 -0.9103 +49765TIP3 H260903 0.557 4.776 2.691 -1.1036 -0.1701 0.7583 +49766TIP3 OH260904 10.784 4.996 21.193 -0.1472 -0.4890 -0.6406 +49766TIP3 H160905 10.701 5.043 21.182 0.3346 0.1084 -1.8754 +49766TIP3 H260906 10.783 4.968 21.285 -1.0490 0.7799 -0.2293 +49767TIP3 OH260907 5.795 5.944 4.104 -0.0630 0.1545 -0.2710 +49767TIP3 H160908 5.759 5.965 4.018 1.8094 -1.3339 -1.5005 +49767TIP3 H260909 5.733 5.881 4.141 0.1130 -0.6849 -1.3736 +49768TIP3 OH260910 8.649 5.236 2.686 -0.4774 0.5371 -0.2311 +49768TIP3 H160911 8.730 5.192 2.662 0.5069 2.5475 -0.8551 +49768TIP3 H260912 8.637 5.218 2.779 -0.2765 -1.1957 -0.5144 +49769TIP3 OH260913 3.714 9.583 22.557 0.1074 0.2774 -0.1092 +49769TIP3 H160914 3.808 9.565 22.563 0.0932 0.5768 1.2531 +49769TIP3 H260915 3.708 9.678 22.560 -0.2825 0.2340 0.5761 +49770TIP3 OH260916 4.740 6.248 4.922 -0.2810 -0.4954 -0.0290 +49770TIP3 H160917 4.821 6.295 4.900 -0.6032 0.3275 0.5131 +49770TIP3 H260918 4.708 6.215 4.838 -0.0096 0.1961 -0.4123 +49771TIP3 OH260919 11.173 5.438 23.083 -0.4443 0.1369 0.0369 +49771TIP3 H160920 11.229 5.394 23.019 -0.2515 -1.3228 1.1281 +49771TIP3 H260921 11.233 5.495 23.132 -0.3985 0.4706 -0.4038 +49772TIP3 OH260922 1.986 8.622 3.694 0.4207 0.2917 0.1193 +49772TIP3 H160923 1.922 8.683 3.731 -0.3376 -1.2836 1.5963 +49772TIP3 H260924 2.066 8.637 3.745 0.6837 1.0310 -0.5045 +49773TIP3 OH260925 5.143 6.770 1.252 0.2363 0.1613 -0.3545 +49773TIP3 H160926 5.162 6.806 1.166 0.7070 -0.7128 -0.6251 +49773TIP3 H260927 5.212 6.803 1.308 1.3639 -1.2167 -0.8575 +49774TIP3 OH260928 9.323 10.119 2.264 0.6189 0.1054 -0.0471 +49774TIP3 H160929 9.401 10.126 2.319 -0.0269 -1.8430 1.2481 +49774TIP3 H260930 9.267 10.058 2.311 -1.2009 0.5515 -1.5302 +49775TIP3 OH260931 0.947 9.384 20.243 0.4429 0.8308 0.3845 +49775TIP3 H160932 0.927 9.292 20.224 0.0303 0.4821 2.3185 +49775TIP3 H260933 1.039 9.383 20.270 0.4494 1.0048 0.3671 +49776TIP3 OH260934 1.263 6.662 3.089 -0.3010 0.1240 0.4423 +49776TIP3 H160935 1.299 6.689 3.005 1.0518 -0.9254 0.6496 +49776TIP3 H260936 1.169 6.679 3.081 -0.2744 -0.3525 -1.4446 +49777TIP3 OH260937 10.529 7.709 20.047 0.1492 0.1426 0.1756 +49777TIP3 H160938 10.586 7.747 19.980 0.6596 -0.0705 0.4787 +49777TIP3 H260939 10.583 7.641 20.088 -0.1338 0.3045 0.8369 +49778TIP3 OH260940 8.499 1.821 21.102 0.2521 0.1401 0.7358 +49778TIP3 H160941 8.406 1.807 21.087 0.1741 -1.0072 2.1809 +49778TIP3 H260942 8.543 1.755 21.048 0.2515 0.6739 0.0633 +49779TIP3 OH260943 4.697 8.436 1.122 0.3484 -0.3331 -0.3374 +49779TIP3 H160944 4.744 8.377 1.064 0.6254 -0.6137 0.1665 +49779TIP3 H260945 4.723 8.524 1.093 1.2897 -0.4853 0.0142 +49780TIP3 OH260946 5.742 9.540 1.311 0.6046 -0.1147 -0.1980 +49780TIP3 H160947 5.823 9.492 1.295 0.9832 0.5130 -0.1936 +49780TIP3 H260948 5.770 9.620 1.355 -0.0386 0.0340 -0.0474 +49781TIP3 OH260949 1.166 3.611 22.569 0.0362 0.3963 -0.1585 +49781TIP3 H160950 1.173 3.536 22.510 -1.6747 0.5077 -0.5589 +49781TIP3 H260951 1.136 3.573 22.652 -0.0344 0.5231 -0.1248 +49782TIP3 OH260952 11.141 0.560 1.196 0.6389 0.3286 -0.8035 +49782TIP3 H160953 11.073 0.539 1.260 0.7520 -0.1314 -0.8353 +49782TIP3 H260954 11.096 0.615 1.131 0.5303 0.8133 -0.3250 +49783TIP3 OH260955 7.351 3.095 2.896 -0.9427 -0.3988 -0.4152 +49783TIP3 H160956 7.429 3.145 2.871 -1.1585 -0.4627 -1.2555 +49783TIP3 H260957 7.334 3.119 2.987 0.5732 -1.0443 0.0713 +49784TIP3 OH260958 4.138 11.720 1.144 0.0056 0.2110 0.2259 +49784TIP3 H160959 4.173 11.642 1.188 0.0397 0.6027 0.9138 +49784TIP3 H260960 4.104 11.687 1.061 2.4824 -0.1434 -0.7536 +49785TIP3 OH260961 6.672 8.252 1.878 -0.1692 0.2504 -0.0912 +49785TIP3 H160962 6.717 8.324 1.835 -1.7474 1.6604 0.5061 +49785TIP3 H260963 6.647 8.287 1.963 0.1110 -1.4355 0.7261 +49786TIP3 OH260964 7.916 0.842 1.040 -0.1058 -0.0804 -0.1599 +49786TIP3 H160965 7.835 0.791 1.044 -1.2790 1.7106 -0.0995 +49786TIP3 H260966 7.957 0.829 1.126 -0.3921 -0.8646 -0.1303 +49787TIP3 OH260967 2.138 1.968 1.595 -0.1802 0.8137 -0.0345 +49787TIP3 H160968 2.098 1.968 1.508 0.5779 2.0682 -0.4178 +49787TIP3 H260969 2.231 1.956 1.578 -0.2152 -0.6849 0.7464 +49788TIP3 OH260970 6.814 4.943 23.553 -0.1594 0.2242 -0.4993 +49788TIP3 H160971 6.865 4.889 23.492 -1.2732 0.9243 -2.1305 +49788TIP3 H260972 6.866 5.023 23.563 1.0985 -0.7674 1.2774 +49789TIP3 OH260973 10.815 7.050 0.116 -0.2759 -0.4122 -0.8837 +49789TIP3 H160974 10.814 7.144 0.100 -0.6330 0.0655 1.5524 +49789TIP3 H260975 10.724 7.023 0.108 -0.4158 -0.2190 -0.1054 +49790TIP3 OH260976 2.071 2.822 1.644 0.3789 0.1703 0.0020 +49790TIP3 H160977 2.163 2.844 1.654 1.1317 -2.7723 0.5008 +49790TIP3 H260978 2.034 2.830 1.732 -0.1694 2.3240 -0.3640 +49791TIP3 OH260979 0.209 1.043 2.539 0.5024 -0.0232 0.1546 +49791TIP3 H160980 0.141 0.995 2.586 0.4014 0.9162 1.0160 +49791TIP3 H260981 0.184 1.135 2.550 2.3464 0.3983 1.1901 +49792TIP3 OH260982 1.523 8.517 2.177 0.3171 -0.0062 0.2985 +49792TIP3 H160983 1.484 8.465 2.247 2.0309 -2.0374 -0.1284 +49792TIP3 H260984 1.590 8.570 2.220 0.3068 -0.0926 0.4228 +49793TIP3 OH260985 9.066 4.891 1.519 0.5928 -0.1437 -0.0379 +49793TIP3 H160986 9.133 4.877 1.452 1.4115 -0.5018 0.8327 +49793TIP3 H260987 9.111 4.874 1.602 -0.3681 0.4043 0.6149 +49794TIP3 OH260988 2.474 11.054 21.109 -0.7590 -0.3078 -0.3927 +49794TIP3 H160989 2.399 11.099 21.147 0.4152 -1.2866 3.4741 +49794TIP3 H260990 2.489 10.979 21.166 0.8808 -2.3920 -3.2615 +49795TIP3 OH260991 4.102 7.417 22.039 -0.1513 0.3921 -0.3199 +49795TIP3 H160992 4.053 7.477 22.096 -0.4360 -0.9734 0.9354 +49795TIP3 H260993 4.099 7.333 22.085 0.0369 -0.6553 -2.1346 +49796TIP3 OH260994 7.895 4.900 3.572 -0.0101 0.7775 0.9152 +49796TIP3 H160995 7.925 4.877 3.484 -0.2273 0.3523 0.9504 +49796TIP3 H260996 7.913 4.822 3.624 -2.3144 0.0068 0.6672 +49797TIP3 OH260997 9.669 10.005 21.028 -0.0603 -0.5314 -0.3064 +49797TIP3 H160998 9.720 9.931 21.060 0.3577 -0.1188 0.0113 +49797TIP3 H260999 9.586 10.000 21.076 0.2114 -0.4349 0.1787 +49798TIP3 OH261000 5.455 7.493 2.287 0.4681 -0.1780 0.1347 +49798TIP3 H161001 5.482 7.558 2.222 -3.2183 0.9289 -0.4905 +49798TIP3 H261002 5.487 7.527 2.371 -1.1432 2.4198 -0.2101 +49799TIP3 OH261003 8.245 5.619 23.444 0.0357 0.0353 -0.0009 +49799TIP3 H161004 8.290 5.642 23.363 1.4036 -0.3275 0.6098 +49799TIP3 H261005 8.227 5.525 23.436 -0.5836 0.1734 -0.2290 +49800TIP3 OH261006 7.740 6.219 4.411 0.0562 -0.4315 0.1217 +49800TIP3 H161007 7.779 6.303 4.387 1.3998 -0.5821 1.5750 +49800TIP3 H261008 7.791 6.154 4.363 -0.7743 -0.4625 -0.7508 +49801TIP3 OH261009 8.563 6.575 0.242 0.6532 -0.1394 -0.2685 +49801TIP3 H161010 8.480 6.617 0.218 1.7881 1.8664 -0.8125 +49801TIP3 H261011 8.551 6.548 0.333 -0.1940 1.1622 0.0243 +49802TIP3 OH261012 2.358 10.214 0.944 0.3355 -0.3739 0.9359 +49802TIP3 H161013 2.329 10.196 0.854 -1.2753 0.4717 1.2717 +49802TIP3 H261014 2.449 10.244 0.933 0.6424 -1.5884 -0.2663 +49803TIP3 OH261015 4.650 0.547 0.041 -0.2654 0.6831 -0.0143 +49803TIP3 H161016 4.669 0.568 0.132 3.1479 1.0848 -0.7103 +49803TIP3 H261017 4.701 0.610 -0.010 -1.2171 -0.2134 -2.2225 +49804TIP3 OH261018 3.610 9.403 23.246 -0.6043 0.4279 -0.5203 +49804TIP3 H161019 3.523 9.436 23.264 0.1619 1.4704 1.5484 +49804TIP3 H261020 3.615 9.320 23.294 -0.2297 0.7272 -0.0340 +49805TIP3 OH261021 4.810 9.608 20.925 -0.3376 0.2270 0.4358 +49805TIP3 H161022 4.860 9.532 20.895 -0.5349 -0.0674 0.8479 +49805TIP3 H261023 4.841 9.623 21.015 -1.9705 -0.8155 1.2107 +49806TIP3 OH261024 9.584 11.386 2.251 0.2626 0.1742 -0.1808 +49806TIP3 H161025 9.660 11.329 2.245 -0.3898 -0.7725 0.1279 +49806TIP3 H261026 9.510 11.325 2.257 -0.3028 0.9733 2.6195 +49807TIP3 OH261027 9.955 1.672 1.579 0.1482 0.4971 0.1387 +49807TIP3 H161028 9.979 1.757 1.614 0.5442 0.6031 -0.3824 +49807TIP3 H261029 10.032 1.617 1.594 -0.3296 0.0458 1.0445 +49808TIP3 OH261030 1.210 8.294 22.577 0.4452 0.0014 -0.4922 +49808TIP3 H161031 1.270 8.248 22.517 -0.1384 -1.0250 -0.3211 +49808TIP3 H261032 1.261 8.305 22.658 0.7636 0.1159 -0.7061 +49809TIP3 OH261033 5.212 3.755 3.605 0.0283 0.0831 0.5444 +49809TIP3 H161034 5.123 3.777 3.576 0.0758 -1.2155 -0.7135 +49809TIP3 H261035 5.222 3.799 3.689 -0.7905 2.5728 -0.5823 +49810TIP3 OH261036 7.482 0.111 23.326 0.1936 -0.1823 -0.0495 +49810TIP3 H161037 7.428 0.116 23.247 1.5907 1.0829 -0.9894 +49810TIP3 H261038 7.572 0.109 23.293 0.7749 -0.7803 1.4973 +49811TIP3 OH261039 6.556 7.792 1.801 0.4672 -0.0257 0.8763 +49811TIP3 H161040 6.614 7.795 1.877 -0.8819 -0.6784 1.9833 +49811TIP3 H261041 6.468 7.803 1.838 -0.4570 -2.6916 -0.2704 +49812TIP3 OH261042 8.881 5.172 22.256 0.4033 -0.6515 -0.2777 +49812TIP3 H161043 8.793 5.195 22.286 -0.0069 -0.1729 -1.7781 +49812TIP3 H261044 8.894 5.082 22.286 0.1483 -0.1153 1.5379 +49813TIP3 OH261045 8.855 4.194 1.698 -0.4560 0.5151 0.1191 +49813TIP3 H161046 8.897 4.277 1.676 -0.7627 0.4432 -0.7751 +49813TIP3 H261047 8.776 4.219 1.746 -1.2338 0.8327 -1.2564 +49814TIP3 OH261048 3.380 3.712 2.287 0.1541 -0.4296 -0.3231 +49814TIP3 H161049 3.331 3.707 2.204 -0.9599 1.4724 0.1639 +49814TIP3 H261050 3.319 3.679 2.353 0.6957 -1.0375 -0.1154 +49815TIP3 OH261051 1.970 8.543 23.445 0.7048 -0.3633 0.4196 +49815TIP3 H161052 1.932 8.457 23.427 0.8963 -0.1153 -1.3594 +49815TIP3 H261053 1.971 8.550 23.540 1.4574 -2.6779 0.6302 +49816TIP3 OH261054 3.091 3.696 22.025 0.8127 0.2721 0.7584 +49816TIP3 H161055 3.122 3.666 21.940 0.7569 2.3257 -0.0625 +49816TIP3 H261056 3.091 3.618 22.080 0.8432 -1.1217 -1.1096 +49817TIP3 OH261057 6.099 0.614 0.432 -0.3032 0.1959 -0.1979 +49817TIP3 H161058 6.153 0.693 0.421 1.9588 -1.2532 -0.2239 +49817TIP3 H261059 6.119 0.561 0.355 -1.8081 -0.4273 -0.1882 +49818TIP3 OH261060 10.372 6.855 0.967 -0.2457 -0.4175 -0.7702 +49818TIP3 H161061 10.313 6.867 0.892 -0.3496 -0.4682 -0.6974 +49818TIP3 H261062 10.452 6.820 0.929 -0.1596 -0.0765 -0.9041 +49819TIP3 OH261063 2.286 10.279 3.856 -0.6253 0.1058 0.5303 +49819TIP3 H161064 2.282 10.365 3.898 -0.6138 -1.3008 3.6044 +49819TIP3 H261065 2.273 10.298 3.763 0.3112 3.5063 0.9692 +49820TIP3 OH261066 8.435 0.456 23.503 0.4972 -0.2493 -0.1803 +49820TIP3 H161067 8.350 0.438 23.543 0.2816 0.8858 -0.0919 +49820TIP3 H261068 8.496 0.396 23.546 0.0506 0.1491 1.0314 +49821TIP3 OH261069 0.119 8.071 1.792 -0.6044 -0.3815 -0.9102 +49821TIP3 H161070 0.133 8.156 1.834 0.2246 -0.2140 -1.4948 +49821TIP3 H261071 0.160 8.080 1.706 1.7506 -2.1772 -0.0824 +49822TIP3 OH261072 8.250 8.815 1.615 0.6105 0.0754 -0.2648 +49822TIP3 H161073 8.315 8.851 1.675 2.0638 -1.4361 -0.8351 +49822TIP3 H261074 8.256 8.871 1.537 -1.3991 2.1420 0.9683 +49823TIP3 OH261075 7.202 0.195 1.827 0.7098 -0.1176 -0.6898 +49823TIP3 H161076 7.147 0.269 1.801 0.0792 -0.6492 -0.9035 +49823TIP3 H261077 7.283 0.235 1.857 0.2522 0.6811 -0.4803 +49824TIP3 OH261078 8.937 2.480 2.738 0.1445 -0.5889 -0.8860 +49824TIP3 H161079 8.974 2.405 2.692 0.7038 -1.0414 0.2526 +49824TIP3 H261080 8.869 2.443 2.795 -0.4981 -0.0527 -1.2946 +49825TIP3 OH261081 1.298 5.346 1.910 0.1706 0.7027 -0.0683 +49825TIP3 H161082 1.239 5.340 1.985 -0.1270 0.4639 -0.3171 +49825TIP3 H261083 1.240 5.366 1.836 0.3668 0.1668 -0.3710 +49826TIP3 OH261084 4.556 0.106 3.603 -0.5115 0.0928 -0.0673 +49826TIP3 H161085 4.465 0.103 3.632 -0.9759 -0.0109 -1.4728 +49826TIP3 H261086 4.561 0.044 3.531 0.2004 1.4501 -1.2442 +49827TIP3 OH261087 11.110 9.608 23.217 0.1057 -0.3994 0.5578 +49827TIP3 H161088 11.070 9.524 23.239 -0.7264 0.1752 1.3361 +49827TIP3 H261089 11.191 9.586 23.171 -1.3028 -1.6027 -1.4916 +49828TIP3 OH261090 0.978 1.260 23.055 -0.0787 0.2683 0.3131 +49828TIP3 H161091 0.963 1.354 23.070 1.5315 0.4614 0.8445 +49828TIP3 H261092 1.061 1.256 23.008 0.0215 -0.9254 0.5705 +49829TIP3 OH261093 11.224 1.755 2.791 -0.1506 0.2851 0.8654 +49829TIP3 H161094 11.260 1.718 2.710 -0.2427 -1.1570 1.4447 +49829TIP3 H261095 11.184 1.837 2.764 0.2479 0.0747 -0.4663 +49830TIP3 OH261096 0.342 2.763 0.875 -0.3056 0.4514 0.4734 +49830TIP3 H161097 0.256 2.746 0.915 -0.7700 -0.1735 -0.7390 +49830TIP3 H261098 0.374 2.841 0.920 -0.3536 -0.7637 2.7606 +49831TIP3 OH261099 10.499 10.860 0.903 0.1751 0.0464 -0.4011 +49831TIP3 H161100 10.536 10.772 0.897 0.2464 0.0431 0.0400 +49831TIP3 H261101 10.495 10.891 0.813 0.4467 -0.2862 -0.5277 +49832TIP3 OH261102 7.928 10.427 20.409 0.0068 -0.1808 -0.3875 +49832TIP3 H161103 7.919 10.520 20.429 -1.5619 -0.1307 -1.1937 +49832TIP3 H261104 7.980 10.424 20.328 -1.0054 0.0728 -1.0571 +49833TIP3 OH261105 8.214 8.390 19.566 0.0566 -0.1013 0.6778 +49833TIP3 H161106 8.191 8.349 19.649 1.3380 0.1948 1.2038 +49833TIP3 H261107 8.142 8.449 19.547 -1.4138 -1.8940 0.3494 +49834TIP3 OH261108 2.877 1.634 2.245 0.2059 -0.1220 0.2268 +49834TIP3 H161109 2.936 1.705 2.272 1.2549 -1.3460 1.3138 +49834TIP3 H261110 2.844 1.661 2.160 1.7228 1.0108 -0.0436 +49835TIP3 OH261111 2.236 10.155 20.569 0.4585 0.5749 0.3831 +49835TIP3 H161112 2.271 10.239 20.597 0.6200 1.0050 -1.0333 +49835TIP3 H261113 2.185 10.175 20.491 -2.6598 -0.0701 2.0596 +49836TIP3 OH261114 3.902 8.228 23.216 0.8466 -0.1602 0.2607 +49836TIP3 H161115 3.937 8.299 23.162 -1.0034 -0.5994 -1.6532 +49836TIP3 H261116 3.891 8.267 23.303 0.6305 1.6618 -0.5353 +49837TIP3 OH261117 3.121 10.803 21.158 -0.0902 -0.4193 -0.6531 +49837TIP3 H161118 3.113 10.832 21.067 2.4267 -0.4852 -0.9667 +49837TIP3 H261119 3.060 10.858 21.206 1.9154 3.0544 -1.7367 +49838TIP3 OH261120 8.390 4.463 2.245 0.2650 0.1340 0.0252 +49838TIP3 H161121 8.378 4.558 2.253 -1.1615 -0.0355 0.2124 +49838TIP3 H261122 8.478 4.447 2.279 0.1239 1.2710 1.0006 +49839TIP3 OH261123 4.387 9.846 0.660 0.2251 -0.4511 0.0607 +49839TIP3 H161124 4.482 9.836 0.666 0.0891 -3.5702 -0.9652 +49839TIP3 H261125 4.352 9.790 0.729 -0.9077 0.8099 0.5542 +49840TIP3 OH261126 8.079 11.719 0.552 0.1627 0.3026 0.4492 +49840TIP3 H161127 8.032 11.660 0.610 -1.0834 -0.5866 -1.3578 +49840TIP3 H261128 8.064 11.684 0.464 0.3060 2.6718 -0.6100 +49841TIP3 OH261129 8.915 7.412 20.184 -0.6259 -0.2596 0.1353 +49841TIP3 H161130 8.955 7.499 20.186 -0.6686 -0.1206 4.5062 +49841TIP3 H261131 8.976 7.356 20.231 -0.8756 -2.5710 -2.0802 +49842TIP3 OH261132 1.316 6.912 2.474 -0.6437 -0.6770 0.2222 +49842TIP3 H161133 1.253 6.841 2.483 -0.5300 -0.7032 0.8697 +49842TIP3 H261134 1.308 6.940 2.383 -1.8220 -0.4529 0.3791 +49843TIP3 OH261135 11.291 7.484 21.853 -0.1012 0.0695 -0.2344 +49843TIP3 H161136 11.365 7.473 21.793 1.6967 -1.0532 2.0197 +49843TIP3 H261137 11.235 7.408 21.836 -0.5467 0.6837 -1.6426 +49844TIP3 OH261138 4.373 1.727 3.019 -0.6340 0.1439 -0.0748 +49844TIP3 H161139 4.441 1.665 2.994 0.0055 0.9510 -0.3682 +49844TIP3 H261140 4.297 1.701 2.967 -0.1979 -0.0301 -0.6371 +49845TIP3 OH261141 1.010 6.961 20.179 0.3114 -0.7085 -0.1581 +49845TIP3 H161142 1.038 6.892 20.119 -0.4042 -0.4801 -0.7666 +49845TIP3 H261143 1.039 7.042 20.138 0.7544 -0.6082 0.3351 +49846TIP3 OH261144 10.855 9.576 21.372 0.3022 -0.3852 -0.3342 +49846TIP3 H161145 10.864 9.670 21.390 0.0229 -0.4502 0.1808 +49846TIP3 H261146 10.920 9.558 21.304 -0.2668 0.3658 -1.1021 +49847TIP3 OH261147 0.745 9.317 21.436 0.4228 -0.8797 0.7164 +49847TIP3 H161148 0.662 9.347 21.400 0.8275 -0.6986 -0.0838 +49847TIP3 H261149 0.806 9.390 21.421 0.8126 -1.1389 0.9936 +49848TIP3 OH261150 10.879 9.534 22.682 -0.2669 0.2680 -0.4845 +49848TIP3 H161151 10.846 9.482 22.608 3.2611 -0.8123 -1.4922 +49848TIP3 H261152 10.971 9.510 22.689 0.6128 3.5977 1.5560 +49849TIP3 OH261153 5.453 5.383 1.132 0.3535 -0.5274 -0.1491 +49849TIP3 H161154 5.402 5.462 1.113 1.2798 -0.1823 -1.2946 +49849TIP3 H261155 5.476 5.348 1.046 1.1636 -1.2677 0.3488 +49850TIP3 OH261156 5.103 3.542 18.832 -0.1948 0.2107 -0.2711 +49850TIP3 H161157 5.140 3.454 18.825 0.8156 0.6199 -0.2741 +49850TIP3 H261158 5.179 3.600 18.830 -0.8712 1.1080 -0.7082 +49851TIP3 OH261159 2.750 9.187 23.165 0.3187 -0.0403 -0.3523 +49851TIP3 H161160 2.673 9.243 23.155 0.3511 0.3027 1.1961 +49851TIP3 H261161 2.821 9.237 23.125 -0.0168 0.1739 -0.6952 +49852TIP3 OH261162 3.303 5.484 20.290 0.2990 -0.0757 0.2205 +49852TIP3 H161163 3.329 5.440 20.209 2.2744 -0.0169 0.7748 +49852TIP3 H261164 3.276 5.412 20.348 0.2875 -0.2419 0.0134 +49853TIP3 OH261165 2.656 10.265 1.553 -0.6123 0.8106 -0.5110 +49853TIP3 H161166 2.592 10.200 1.527 -0.6021 1.3362 -1.9623 +49853TIP3 H261167 2.714 10.273 1.477 0.0318 1.7171 0.0532 +49854TIP3 OH261168 9.902 0.085 3.962 0.2424 0.2103 0.4293 +49854TIP3 H161169 9.910 0.011 4.023 -2.1022 0.5724 1.2658 +49854TIP3 H261170 9.910 0.162 4.018 -4.0334 0.5959 0.8545 +49855TIP3 OH261171 4.343 1.766 3.289 -0.0796 -0.0039 0.6600 +49855TIP3 H161172 4.359 1.739 3.198 -2.0925 0.2362 0.1714 +49855TIP3 H261173 4.410 1.833 3.307 -1.0661 1.6956 -1.5109 +49856TIP3 OH261174 4.790 5.431 22.257 -0.6704 0.4890 -0.3193 +49856TIP3 H161175 4.799 5.375 22.180 -0.5953 -0.2720 0.2272 +49856TIP3 H261176 4.878 5.433 22.295 -0.4322 1.8086 -0.8715 +49857TIP3 OH261177 11.224 0.758 19.687 0.6026 -0.2216 -0.5668 +49857TIP3 H161178 11.158 0.737 19.753 -0.8413 0.5912 -1.6952 +49857TIP3 H261179 11.194 0.840 19.649 2.2106 0.0882 -1.2260 +49858TIP3 OH261180 6.783 11.197 2.261 0.1029 -0.6513 -0.0535 +49858TIP3 H161181 6.742 11.279 2.288 -0.0456 -0.5180 -0.6668 +49858TIP3 H261182 6.871 11.200 2.299 0.7913 0.6707 -1.6308 +49859TIP3 OH261183 2.387 9.705 22.877 -0.3295 -0.1774 -0.7433 +49859TIP3 H161184 2.328 9.779 22.865 -2.6720 -2.0222 -1.4653 +49859TIP3 H261185 2.443 9.730 22.950 -3.1490 1.0914 1.1769 +49860TIP3 OH261186 6.123 3.839 4.562 -0.1291 0.3564 -0.0133 +49860TIP3 H161187 6.144 3.933 4.556 1.6776 0.0012 -0.0128 +49860TIP3 H261188 6.162 3.812 4.646 0.4077 -0.6154 -0.5640 +49861TIP3 OH261189 8.904 5.350 0.664 -0.1934 0.2201 0.0080 +49861TIP3 H161190 8.842 5.411 0.624 -0.8258 0.3563 1.1616 +49861TIP3 H261191 8.895 5.364 0.758 -0.7722 -2.0170 0.3455 +49862TIP3 OH261192 0.261 10.079 20.549 -0.2059 -0.0643 -0.3290 +49862TIP3 H161193 0.334 10.104 20.493 0.0049 -0.0720 -0.0628 +49862TIP3 H261194 0.267 10.137 20.625 -0.5908 0.0638 -0.3946 +49863TIP3 OH261195 0.205 2.048 19.970 0.3441 0.4202 -0.7955 +49863TIP3 H161196 0.250 2.061 19.886 -0.6045 1.1827 -1.2125 +49863TIP3 H261197 0.218 2.130 20.017 2.8440 -0.7818 0.8487 +49864TIP3 OH261198 9.894 0.161 2.675 -0.0222 0.2206 0.2844 +49864TIP3 H161199 9.799 0.155 2.689 0.1355 -0.6483 1.1368 +49864TIP3 H261200 9.917 0.250 2.701 -1.0216 1.5509 -2.8920 +49865TIP3 OH261201 1.738 5.015 2.398 0.2089 0.7562 0.1373 +49865TIP3 H161202 1.821 5.054 2.369 0.6118 -0.2476 -0.1278 +49865TIP3 H261203 1.700 5.080 2.457 0.6630 1.6980 -0.5834 +49866TIP3 OH261204 4.090 3.251 20.144 -0.3368 -0.3915 -0.0280 +49866TIP3 H161205 4.129 3.329 20.184 0.9488 -0.3857 -1.2290 +49866TIP3 H261206 4.164 3.193 20.128 -0.8717 -0.6173 -1.8810 +49867TIP3 OH261207 3.128 7.046 3.499 0.3008 0.2838 -0.3667 +49867TIP3 H161208 3.149 7.044 3.406 -0.5907 -0.6663 -0.5636 +49867TIP3 H261209 3.038 7.014 3.505 0.0617 1.1074 0.7539 +49868TIP3 OH261210 0.547 11.173 0.968 0.2903 0.0731 -0.1547 +49868TIP3 H161211 0.541 11.235 0.896 0.2025 1.1995 0.7980 +49868TIP3 H261212 0.481 11.202 1.030 0.3555 -0.8896 0.3863 +49869TIP3 OH261213 9.285 1.192 23.371 0.5151 -0.2875 -0.0752 +49869TIP3 H161214 9.278 1.217 23.463 0.3702 0.0572 -0.1784 +49869TIP3 H261215 9.310 1.100 23.372 0.7645 -0.2136 0.3101 +49870TIP3 OH261216 0.032 6.603 20.596 -0.0054 -0.1552 0.3312 +49870TIP3 H161217 0.089 6.609 20.520 0.1375 0.3054 0.4694 +49870TIP3 H261218 0.089 6.574 20.667 0.0563 0.2705 0.4614 +49871TIP3 OH261219 2.757 10.538 2.436 -0.3827 -0.1728 -0.0096 +49871TIP3 H161220 2.769 10.456 2.389 -0.2513 -0.0402 -0.2100 +49871TIP3 H261221 2.784 10.519 2.526 0.5296 -0.1140 -0.2530 +49872TIP3 OH261222 3.259 11.609 22.462 0.4522 0.0046 0.1864 +49872TIP3 H161223 3.292 11.587 22.550 -0.9416 0.0662 0.7556 +49872TIP3 H261224 3.190 11.545 22.446 0.8436 -0.1346 -0.9694 +49873TIP3 OH261225 8.664 4.101 4.148 -0.2046 -0.0222 0.0976 +49873TIP3 H161226 8.658 4.175 4.208 -0.4294 -0.7951 1.0750 +49873TIP3 H261227 8.732 4.045 4.186 0.4611 0.0016 -1.0028 +49874TIP3 OH261228 3.288 4.782 22.555 0.2536 -0.0367 0.1442 +49874TIP3 H161229 3.323 4.811 22.640 -0.2702 -1.6158 0.9360 +49874TIP3 H261230 3.202 4.747 22.576 -0.0971 0.0132 -1.1444 +49875TIP3 OH261231 5.228 0.850 2.054 -0.0323 0.5357 0.3671 +49875TIP3 H161232 5.233 0.755 2.057 -0.1543 0.3640 -2.4131 +49875TIP3 H261233 5.241 0.878 2.145 -0.7847 -2.1355 1.3776 +49876TIP3 OH261234 0.240 7.866 3.659 -0.1752 -0.0061 -0.0427 +49876TIP3 H161235 0.146 7.881 3.651 -0.0625 0.6412 -0.2123 +49876TIP3 H261236 0.254 7.857 3.754 -0.1243 1.9566 0.1734 +49877TIP3 OH261237 4.737 0.830 20.795 -0.4033 -0.0821 0.0024 +49877TIP3 H161238 4.664 0.841 20.734 1.1946 -0.2197 -2.0560 +49877TIP3 H261239 4.696 0.805 20.877 -2.8102 1.8345 -0.4853 +49878TIP3 OH261240 11.214 1.338 21.484 -0.1661 0.1410 0.2780 +49878TIP3 H161241 11.191 1.382 21.402 0.7397 1.0639 0.5016 +49878TIP3 H261242 11.182 1.396 21.553 -1.4633 -0.9147 0.6103 +49879TIP3 OH261243 0.271 1.036 22.138 0.4933 -0.0019 -0.2673 +49879TIP3 H161244 0.260 1.116 22.188 -1.6966 -0.8435 0.7431 +49879TIP3 H261245 0.358 1.004 22.162 -0.0744 0.1439 2.2846 +49880TIP3 OH261246 10.667 9.475 22.034 0.4668 0.2637 -0.3089 +49880TIP3 H161247 10.717 9.411 22.085 -2.6319 -0.5475 2.1017 +49880TIP3 H261248 10.679 9.448 21.943 0.3556 -3.0403 0.5122 +49881TIP3 OH261249 10.898 1.162 1.118 0.7579 0.4295 0.5807 +49881TIP3 H161250 10.985 1.176 1.154 1.0734 -0.7001 0.2967 +49881TIP3 H261251 10.913 1.130 1.029 0.0614 -0.0534 0.6251 +49882TIP3 OH261252 2.994 1.649 21.209 -0.1135 -0.2249 0.3161 +49882TIP3 H161253 2.911 1.602 21.215 0.1424 -0.8101 -0.5680 +49882TIP3 H261254 3.039 1.629 21.290 -0.3342 -0.8810 0.2830 +49883TIP3 OH261255 4.143 10.911 1.980 -0.3230 -0.0697 -0.1580 +49883TIP3 H161256 4.066 10.967 1.992 -2.1889 -2.5675 0.6321 +49883TIP3 H261257 4.111 10.823 2.001 2.2771 -1.5364 -1.8125 +49884TIP3 OH261258 6.050 7.942 21.104 -0.3439 0.0700 -0.2346 +49884TIP3 H161259 5.988 8.014 21.094 -0.6364 -0.4199 -2.2176 +49884TIP3 H261260 6.036 7.911 21.194 0.5322 3.1113 1.0772 +49885TIP3 OH261261 7.520 0.104 2.392 -0.5237 -0.1322 -0.7888 +49885TIP3 H161262 7.475 0.038 2.445 -1.0316 0.3409 -0.6254 +49885TIP3 H261263 7.610 0.073 2.388 -0.7001 -0.7074 -0.5050 +49886TIP3 OH261264 9.505 2.616 2.379 -0.5438 -0.4911 -0.1613 +49886TIP3 H161265 9.535 2.621 2.469 1.2688 1.3471 -0.7890 +49886TIP3 H261266 9.410 2.601 2.386 -0.3430 -1.0316 1.9974 +49887TIP3 OH261267 0.540 1.777 3.777 -0.0315 0.1256 0.1573 +49887TIP3 H161268 0.534 1.707 3.712 1.2316 -0.4131 0.5877 +49887TIP3 H261269 0.574 1.852 3.727 0.8757 -0.2671 0.1628 +49888TIP3 OH261270 3.679 9.000 0.241 -0.4633 0.5699 -0.1270 +49888TIP3 H161271 3.599 9.042 0.208 -0.3854 0.7000 -0.1505 +49888TIP3 H261272 3.693 9.039 0.327 1.0907 2.6087 -1.1982 +49889TIP3 OH261273 1.954 0.166 23.370 -0.0201 -0.0621 -0.4793 +49889TIP3 H161274 1.946 0.226 23.444 0.7531 0.7215 -1.0095 +49889TIP3 H261275 1.864 0.148 23.344 -0.2748 1.0002 -0.4011 +49890TIP3 OH261276 7.333 6.040 20.710 0.3110 -0.0614 0.0166 +49890TIP3 H161277 7.296 6.112 20.761 -1.5574 -1.0803 0.2087 +49890TIP3 H261278 7.267 6.023 20.642 1.2848 -0.8071 -0.7765 +49891TIP3 OH261279 6.362 5.844 1.696 0.7680 -0.2865 0.3273 +49891TIP3 H161280 6.356 5.865 1.789 0.2631 -1.2854 0.5335 +49891TIP3 H261281 6.376 5.750 1.693 1.3433 -0.1808 -0.6015 +49892TIP3 OH261282 3.109 10.251 2.390 -0.1294 0.0477 0.7433 +49892TIP3 H161283 3.147 10.258 2.302 -1.0387 1.8347 0.4398 +49892TIP3 H261284 3.031 10.197 2.379 1.6736 -2.9141 1.2154 +49893TIP3 OH261285 10.238 9.087 2.445 0.0823 -0.1280 0.0056 +49893TIP3 H161286 10.203 9.176 2.441 1.3671 0.3546 -1.3477 +49893TIP3 H261287 10.327 9.094 2.409 0.0100 -2.0585 -0.6745 +49894TIP3 OH261288 0.368 7.567 0.712 0.7730 -0.1085 -0.3651 +49894TIP3 H161289 0.333 7.491 0.760 -4.6269 0.8010 -2.1397 +49894TIP3 H261290 0.347 7.642 0.767 0.8265 0.4680 -1.1166 +49895TIP3 OH261291 5.075 0.987 20.310 -0.6095 -0.5748 -0.0257 +49895TIP3 H161292 5.110 0.953 20.392 0.4110 0.3088 -0.0788 +49895TIP3 H261293 5.090 0.916 20.247 -2.2790 -1.6567 0.7009 +49896TIP3 OH261294 6.938 2.511 1.437 0.5827 0.0386 0.3709 +49896TIP3 H161295 6.967 2.593 1.396 0.8321 -0.5155 -0.5797 +49896TIP3 H261296 6.955 2.525 1.531 -1.3831 1.9044 0.5365 +49897TIP3 OH261297 5.405 5.809 21.718 -0.1831 -0.0799 -0.8407 +49897TIP3 H161298 5.372 5.720 21.707 -0.0045 -0.2662 0.1129 +49897TIP3 H261299 5.500 5.800 21.721 -0.1582 0.1641 -0.8600 +49898TIP3 OH261300 1.144 9.292 0.853 -1.1488 -0.3485 0.3535 +49898TIP3 H161301 1.202 9.271 0.927 -0.8465 -0.7361 0.0095 +49898TIP3 H261302 1.058 9.260 0.880 -1.2841 0.5113 1.0023 +49899TIP3 OH261303 7.185 8.186 21.043 -0.7322 0.0732 -0.0235 +49899TIP3 H161304 7.140 8.182 20.958 0.4629 -0.5412 -0.6435 +49899TIP3 H261305 7.161 8.105 21.087 -0.3160 -0.2044 -0.3079 +49900TIP3 OH261306 11.389 1.631 0.185 -0.3771 0.6806 -0.2170 +49900TIP3 H161307 11.303 1.641 0.227 0.0501 -0.2077 0.9228 +49900TIP3 H261308 11.451 1.654 0.254 0.3209 1.8125 -1.1829 +49901TIP3 OH261309 2.247 1.318 13.429 -0.2571 0.1534 0.7732 +49901TIP3 H161310 2.262 1.364 13.347 -2.3032 -0.8362 -0.2431 +49901TIP3 H261311 2.258 1.384 13.497 0.7551 1.1618 -0.3349 +49902TIP3 OH261312 5.278 4.681 3.137 0.0622 -0.3255 0.5707 +49902TIP3 H161313 5.234 4.598 3.155 -0.0334 0.1125 2.5967 +49902TIP3 H261314 5.370 4.666 3.159 0.4803 -0.4509 -1.0712 +49903TIP3 OH261315 6.214 3.277 2.155 0.1345 -0.0476 -0.1378 +49903TIP3 H161316 6.251 3.191 2.133 -0.0208 -0.5308 1.3563 +49903TIP3 H261317 6.123 3.273 2.125 0.1652 -0.3611 -0.1905 +49904TIP3 OH261318 7.185 3.557 0.330 0.1855 0.1843 -0.0305 +49904TIP3 H161319 7.255 3.497 0.355 -0.2175 -0.3369 -0.1403 +49904TIP3 H261320 7.109 3.501 0.312 -0.5050 0.7992 0.8766 +49905TIP3 OH261321 9.753 5.881 23.266 -0.6710 0.4414 0.1585 +49905TIP3 H161322 9.714 5.798 23.292 1.2576 -0.9497 -1.0902 +49905TIP3 H261323 9.809 5.905 23.339 -1.8046 1.0891 0.8463 +49906TIP3 OH261324 11.149 4.282 2.908 0.0841 -0.1941 -0.0353 +49906TIP3 H161325 11.058 4.270 2.937 0.5526 -0.7356 1.3016 +49906TIP3 H261326 11.200 4.282 2.989 1.4754 -1.8278 -0.8491 +49907TIP3 OH261327 1.666 4.553 21.719 0.5155 -0.2103 0.0101 +49907TIP3 H161328 1.603 4.555 21.791 -0.3120 1.7743 -0.6893 +49907TIP3 H261329 1.751 4.542 21.762 0.0274 0.7268 1.2937 +49908TIP3 OH261330 4.522 1.490 20.785 1.1654 -0.5185 0.6233 +49908TIP3 H161331 4.580 1.544 20.838 2.5470 -1.0696 -0.2707 +49908TIP3 H261332 4.512 1.538 20.704 -2.3290 1.1645 1.8633 +49909TIP3 OH261333 0.241 3.707 19.908 -0.7968 0.5845 -0.7649 +49909TIP3 H161334 0.224 3.689 20.000 0.4692 0.0766 -0.5987 +49909TIP3 H261335 0.196 3.789 19.890 -1.9870 0.1245 0.0033 +49910TIP3 OH261336 1.438 9.808 1.274 -0.1452 -0.8884 0.3291 +49910TIP3 H161337 1.385 9.875 1.230 -0.9469 -1.3425 0.5819 +49910TIP3 H261338 1.448 9.739 1.210 1.1085 -0.3217 -0.1030 +49911TIP3 OH261339 4.893 10.320 2.857 -0.2971 -0.4446 -0.0658 +49911TIP3 H161340 4.841 10.368 2.921 0.2906 0.4155 -0.2106 +49911TIP3 H261341 4.981 10.318 2.895 -0.3503 -1.6069 0.0361 +49912TIP3 OH261342 1.924 8.837 1.100 -0.1009 0.0957 0.5304 +49912TIP3 H161343 2.002 8.827 1.047 -0.9677 -0.1220 -0.7415 +49912TIP3 H261344 1.889 8.923 1.078 -1.1657 -0.5135 -0.2455 +49913TIP3 OH261345 11.214 1.130 3.391 -0.0975 0.1064 -0.5328 +49913TIP3 H161346 11.192 1.121 3.484 -1.6706 -1.0250 -0.9690 +49913TIP3 H261347 11.298 1.085 3.383 -0.8121 -1.4171 0.0572 +49914TIP3 OH261348 0.451 3.280 22.671 -0.3134 0.1560 -0.4819 +49914TIP3 H161349 0.484 3.369 22.687 0.0698 0.5728 -3.1299 +49914TIP3 H261350 0.485 3.229 22.744 -0.5173 2.1442 1.1106 +49915TIP3 OH261351 11.021 10.675 2.629 -0.0721 -0.2230 0.2751 +49915TIP3 H161352 10.927 10.660 2.631 -0.6176 0.7276 -4.9352 +49915TIP3 H261353 11.030 10.769 2.612 1.5504 -0.7299 -2.1767 +49916TIP3 OH261354 4.428 1.935 2.727 0.6575 0.4801 -0.0552 +49916TIP3 H161355 4.498 1.989 2.688 1.7175 -0.3177 0.6713 +49916TIP3 H261356 4.449 1.846 2.699 -1.0659 0.3948 -1.2337 +49917TIP3 OH261357 7.579 9.878 20.847 -0.5114 0.6654 -0.2172 +49917TIP3 H161358 7.512 9.823 20.808 -0.3023 1.0479 -1.1503 +49917TIP3 H261359 7.532 9.933 20.910 -0.8601 0.0558 0.0546 +49918TIP3 OH261360 3.013 5.355 1.709 0.2801 0.0790 0.0219 +49918TIP3 H161361 2.970 5.440 1.721 -1.1130 -0.5770 -0.1364 +49918TIP3 H261362 3.076 5.351 1.781 -1.8351 -0.0551 2.0029 +49919TIP3 OH261363 1.153 7.616 3.338 0.5067 0.3173 0.0722 +49919TIP3 H161364 1.163 7.554 3.266 2.9935 -0.5603 1.0855 +49919TIP3 H261365 1.073 7.588 3.382 -0.2930 0.0193 -1.4947 +49920TIP3 OH261366 1.277 6.343 21.749 -0.2096 -0.4096 0.1516 +49920TIP3 H161367 1.341 6.376 21.812 0.4632 -2.5418 0.6875 +49920TIP3 H261368 1.324 6.277 21.699 -1.4056 -0.4816 -0.9378 +49921TIP3 OH261369 2.402 0.394 0.919 0.4577 0.3475 -0.3045 +49921TIP3 H161370 2.326 0.415 0.864 -1.2747 -0.3956 1.6475 +49921TIP3 H261371 2.446 0.323 0.873 0.0368 0.8369 -1.5157 +49922TIP3 OH261372 2.853 3.270 23.412 -0.3807 0.1430 -0.2414 +49922TIP3 H161373 2.914 3.197 23.422 0.2370 0.7874 0.9521 +49922TIP3 H261374 2.900 3.332 23.356 -0.0132 0.5407 0.4938 +49923TIP3 OH261375 3.011 8.328 23.281 -0.3076 -0.0771 0.7935 +49923TIP3 H161376 3.038 8.310 23.371 -0.4373 1.6998 1.2239 +49923TIP3 H261377 3.093 8.345 23.234 -0.3484 1.0109 1.0826 +49924TIP3 OH261378 6.791 5.185 1.366 -0.4969 -0.1571 -0.2916 +49924TIP3 H161379 6.788 5.145 1.453 -3.1081 0.7170 0.1070 +49924TIP3 H261380 6.882 5.211 1.355 0.3354 -2.0712 1.3067 +49925TIP3 OH261381 8.243 4.720 4.524 -0.0858 -0.2303 0.0458 +49925TIP3 H161382 8.161 4.717 4.474 -0.3393 -2.7897 0.4941 +49925TIP3 H261383 8.224 4.671 4.604 0.8688 2.1675 1.8689 +49926TIP3 OH261384 7.673 1.773 2.851 -0.2778 0.3634 -0.3740 +49926TIP3 H161385 7.698 1.730 2.933 0.0273 0.4777 -0.4091 +49926TIP3 H261386 7.754 1.778 2.800 -0.1780 1.5710 -0.1046 +49927TIP3 OH261387 6.569 1.256 19.112 0.8180 0.6162 0.1828 +49927TIP3 H161388 6.612 1.233 19.029 0.6411 -0.8839 0.4877 +49927TIP3 H261389 6.477 1.267 19.089 0.7510 0.0908 0.1949 +49928TIP3 OH261390 10.159 8.043 2.326 0.3801 0.4405 -0.0297 +49928TIP3 H161391 10.142 7.969 2.268 1.3092 -0.8294 1.2506 +49928TIP3 H261392 10.251 8.035 2.350 0.4046 1.8017 0.4358 +49929TIP3 OH261393 9.659 3.811 3.882 -0.7248 0.1080 -0.4488 +49929TIP3 H161394 9.673 3.898 3.920 1.6515 -0.4014 0.0011 +49929TIP3 H261395 9.678 3.751 3.953 -0.4117 -0.8038 -1.2855 +49930TIP3 OH261396 9.039 2.124 0.583 -0.1510 -0.3153 0.1226 +49930TIP3 H161397 9.106 2.193 0.578 0.4074 -0.8404 0.3766 +49930TIP3 H261398 9.088 2.043 0.588 -0.7945 -0.6384 1.5686 +49931TIP3 OH261399 1.493 5.822 22.023 -0.1350 0.2049 -0.2972 +49931TIP3 H161400 1.557 5.751 22.013 -0.9837 -0.4510 -1.1542 +49931TIP3 H261401 1.454 5.832 21.937 0.4844 2.2493 -0.3997 +49932TIP3 OH261402 11.156 1.259 1.627 -0.0457 -0.0110 0.3166 +49932TIP3 H161403 11.150 1.300 1.713 -2.8501 0.4778 -0.0168 +49932TIP3 H261404 11.150 1.333 1.565 0.5490 -0.4729 -0.3058 +49933TIP3 OH261405 2.115 7.007 22.269 0.6298 -0.0537 -0.7746 +49933TIP3 H161406 2.155 6.996 22.355 0.2389 0.5489 -0.5155 +49933TIP3 H261407 2.189 7.011 22.208 0.9332 0.3621 -0.3765 +49934TIP3 OH261408 3.154 5.588 19.635 0.0311 0.0760 -0.1144 +49934TIP3 H161409 3.064 5.605 19.662 -0.1944 -1.7671 0.3931 +49934TIP3 H261410 3.149 5.576 19.540 -0.1820 0.3988 -0.1444 +49935TIP3 OH261411 6.748 7.968 23.309 0.0746 -0.0647 -0.4256 +49935TIP3 H161412 6.798 7.998 23.386 -1.9682 3.2466 -0.1724 +49935TIP3 H261413 6.657 7.968 23.339 -0.6337 0.0021 -2.4688 +49936TIP3 OH261414 5.908 0.465 20.983 -0.3698 0.2959 0.3324 +49936TIP3 H161415 5.903 0.556 20.956 0.5963 -0.1010 -1.3290 +49936TIP3 H261416 5.997 0.455 21.018 0.8653 -0.7551 -2.7694 +49937TIP3 OH261417 2.240 6.562 21.604 -0.3935 0.3276 0.3754 +49937TIP3 H161418 2.277 6.542 21.690 1.2703 -1.7273 -0.7202 +49937TIP3 H261419 2.162 6.506 21.597 -1.6805 1.9123 1.2173 +49938TIP3 OH261420 11.061 3.871 22.607 0.6538 -0.0044 -0.3130 +49938TIP3 H161421 11.081 3.875 22.513 1.6132 -0.7832 -0.1624 +49938TIP3 H261422 11.013 3.789 22.618 -2.5411 1.6607 -0.6076 +49939TIP3 OH261423 2.933 8.044 2.850 -0.0911 -0.1055 -0.0363 +49939TIP3 H161424 2.951 8.129 2.809 -1.9604 1.2355 1.7132 +49939TIP3 H261425 3.012 8.025 2.900 -0.1563 1.3534 0.6870 +49940TIP3 OH261426 7.597 10.881 20.516 0.0617 -0.5326 0.2488 +49940TIP3 H161427 7.639 10.805 20.555 0.3898 0.0776 1.1375 +49940TIP3 H261428 7.668 10.929 20.473 -0.1714 -0.8141 -0.4478 +49941TIP3 OH261429 8.087 1.654 0.834 0.0399 -0.2900 -0.4147 +49941TIP3 H161430 7.999 1.690 0.834 0.0810 -0.1782 -1.4810 +49941TIP3 H261431 8.139 1.718 0.785 1.0005 0.3035 1.2801 +49942TIP3 OH261432 8.265 10.254 20.834 0.7735 -0.3499 -0.1420 +49942TIP3 H161433 8.200 10.191 20.863 0.1427 0.0534 -0.6576 +49942TIP3 H261434 8.332 10.200 20.790 0.4014 -0.6896 -0.2993 +49943TIP3 OH261435 4.357 -0.001 2.900 -0.5205 0.5505 -0.5778 +49943TIP3 H161436 4.264 0.022 2.909 -0.7718 -0.4937 -0.3555 +49943TIP3 H261437 4.383 0.036 2.816 -1.1657 0.7740 -0.6848 +49944TIP3 OH261438 7.825 9.216 21.599 -0.4465 -0.2825 0.3519 +49944TIP3 H161439 7.917 9.205 21.621 0.3401 2.9070 -0.8575 +49944TIP3 H261440 7.823 9.222 21.504 -1.3160 3.0003 0.4547 +49945TIP3 OH261441 2.588 4.524 0.470 -0.8182 0.2391 -0.1587 +49945TIP3 H161442 2.543 4.510 0.554 -1.7493 0.6651 -0.5800 +49945TIP3 H261443 2.615 4.616 0.473 3.5959 -0.8390 1.7794 +49946TIP3 OH261444 11.018 2.507 22.119 -0.7803 0.6845 -0.0515 +49946TIP3 H161445 11.010 2.507 22.215 -1.3595 0.5658 -0.0947 +49946TIP3 H261446 11.111 2.520 22.103 -0.1627 -2.2761 0.5747 +49947TIP3 OH261447 4.408 8.785 23.205 0.0569 -0.2592 -0.5770 +49947TIP3 H161448 4.470 8.718 23.178 1.2227 0.0790 1.0690 +49947TIP3 H261449 4.325 8.759 23.165 0.8563 -1.7202 -1.3715 +49948TIP3 OH261450 10.334 0.807 0.143 -0.1449 0.2736 0.0055 +49948TIP3 H161451 10.398 0.767 0.203 -0.1245 -1.6747 -1.2417 +49948TIP3 H261452 10.269 0.846 0.201 0.1071 -1.1535 1.3267 +49949TIP3 OH261453 10.234 1.698 22.387 -0.2354 -0.0623 -0.0019 +49949TIP3 H161454 10.209 1.651 22.467 0.8296 -0.4667 0.1069 +49949TIP3 H261455 10.236 1.790 22.412 -0.5585 -0.1204 0.2521 +49950TIP3 OH261456 6.090 1.955 22.292 -0.3390 0.1437 0.1065 +49950TIP3 H161457 6.117 2.044 22.310 -0.4840 -0.0171 1.2569 +49950TIP3 H261458 6.067 1.919 22.378 1.0363 -1.4405 -0.1319 +49951TIP3 OH261459 5.360 7.228 3.325 0.4562 -0.4483 0.3653 +49951TIP3 H161460 5.264 7.231 3.330 0.4626 -0.0902 0.2587 +49951TIP3 H261461 5.390 7.269 3.405 0.5223 -1.1459 0.7069 +49952TIP3 OH261462 0.167 2.145 22.175 0.5738 -0.0806 -0.2061 +49952TIP3 H161463 0.255 2.123 22.206 1.1742 1.4861 -0.7053 +49952TIP3 H261464 0.139 2.218 22.231 -0.9726 -1.3487 0.7970 +49953TIP3 OH261465 8.359 7.365 21.866 -0.0629 -0.3966 -1.0927 +49953TIP3 H161466 8.278 7.389 21.822 -0.5256 -1.5760 -0.9244 +49953TIP3 H261467 8.330 7.317 21.944 0.7862 -0.3819 -0.7616 +49954TIP3 OH261468 8.714 8.876 0.631 -0.2090 -0.0137 -0.1875 +49954TIP3 H161469 8.779 8.828 0.683 0.6424 -2.2448 -3.0538 +49954TIP3 H261470 8.765 8.914 0.560 -1.6783 0.6400 -0.9176 +49955TIP3 OH261471 5.543 0.629 3.279 0.2874 0.3303 0.0684 +49955TIP3 H161472 5.507 0.569 3.343 0.4986 1.0189 0.8483 +49955TIP3 H261473 5.500 0.712 3.296 -0.2972 0.3314 -1.2542 +49956TIP3 OH261474 4.540 9.578 2.470 0.6432 -0.1650 0.5005 +49956TIP3 H161475 4.478 9.649 2.482 0.3126 -0.3536 -0.0480 +49956TIP3 H261476 4.611 9.617 2.419 2.1444 0.6922 3.0609 +49957TIP3 OH261477 6.276 0.657 3.336 0.3307 0.5246 0.2993 +49957TIP3 H161478 6.201 0.690 3.387 1.1541 1.7940 0.7392 +49957TIP3 H261479 6.281 0.565 3.360 0.7865 1.1001 2.7207 +49958TIP3 OH261480 3.012 5.673 21.677 -0.0608 0.3590 0.1960 +49958TIP3 H161481 3.018 5.582 21.648 -0.8168 0.9074 -1.8203 +49958TIP3 H261482 3.101 5.707 21.670 0.1808 -0.1456 0.7349 +49959TIP3 OH261483 7.284 6.071 2.267 0.0368 0.6958 -0.0155 +49959TIP3 H161484 7.344 6.144 2.259 1.0275 0.0063 0.8910 +49959TIP3 H261485 7.207 6.098 2.218 1.5321 1.0987 -2.2649 +49960TIP3 OH261486 0.287 8.419 1.146 -0.0405 0.0001 -0.0786 +49960TIP3 H161487 0.200 8.459 1.143 -0.7895 -1.4258 1.0969 +49960TIP3 H261488 0.274 8.330 1.115 1.1876 0.0244 -0.7143 +49961TIP3 OH261489 0.906 5.331 2.324 -0.3762 0.2786 -0.4138 +49961TIP3 H161490 0.834 5.300 2.268 0.7271 -0.6952 -1.3366 +49961TIP3 H261491 0.924 5.419 2.293 -0.5017 0.1526 -0.8531 +49962TIP3 OH261492 9.333 0.471 1.047 0.1763 0.5040 0.2852 +49962TIP3 H161493 9.246 0.436 1.067 -1.0400 2.0852 -1.8761 +49962TIP3 H261494 9.355 0.527 1.121 -2.1725 2.6571 -0.5054 +49963TIP3 OH261495 9.717 8.587 2.913 -0.1191 0.7577 0.2339 +49963TIP3 H161496 9.793 8.542 2.950 -0.9577 -0.4005 0.6256 +49963TIP3 H261497 9.729 8.678 2.938 0.2363 0.3090 1.8871 +49964TIP3 OH261498 4.675 4.617 20.730 0.3195 -0.3686 -0.6054 +49964TIP3 H161499 4.669 4.562 20.652 -2.1765 0.1165 -0.8195 +49964TIP3 H261500 4.710 4.700 20.698 -0.9479 -0.0792 -1.2885 +49965TIP3 OH261501 1.860 6.472 2.726 -0.0637 0.3028 -0.0846 +49965TIP3 H161502 1.884 6.562 2.701 1.1673 -0.4709 -1.8830 +49965TIP3 H261503 1.778 6.456 2.680 1.4978 -0.6324 -2.8050 +49966TIP3 OH261504 3.045 11.233 22.752 0.8009 -0.1169 -0.1546 +49966TIP3 H161505 3.078 11.268 22.835 1.2869 -0.4934 -0.1892 +49966TIP3 H261506 3.116 11.179 22.718 0.4704 -0.2514 -0.6467 +49967TIP3 OH261507 3.141 1.399 22.929 0.3061 -0.1741 0.5489 +49967TIP3 H161508 3.192 1.378 22.850 -0.2147 -0.3269 0.2491 +49967TIP3 H261509 3.205 1.400 22.999 0.4156 -2.5146 0.5525 +49968TIP3 OH261510 2.543 7.272 2.482 -0.5952 -0.0188 -0.1810 +49968TIP3 H161511 2.520 7.350 2.532 -1.0272 0.1474 -0.6264 +49968TIP3 H261512 2.511 7.290 2.393 0.9268 0.0660 -0.7445 +49969TIP3 OH261513 1.828 7.971 20.085 -0.3503 0.0671 0.2659 +49969TIP3 H161514 1.900 7.958 20.024 0.2625 0.5816 0.8637 +49969TIP3 H261515 1.827 7.892 20.140 -1.4833 -0.8169 -0.9561 +49970TIP3 OH261516 5.309 7.333 20.919 -0.0878 -0.3345 -0.3576 +49970TIP3 H161517 5.346 7.249 20.892 0.5782 -0.6106 1.3246 +49970TIP3 H261518 5.385 7.386 20.942 -0.5603 0.3715 -0.3930 +49971TIP3 OH261519 3.468 8.660 21.192 0.0558 0.1193 -0.3818 +49971TIP3 H161520 3.539 8.679 21.253 -0.7857 -0.3114 0.7829 +49971TIP3 H261521 3.505 8.595 21.132 0.3647 -0.9060 0.8566 +49972TIP3 OH261522 0.989 5.274 0.876 -0.9987 -0.4681 0.6780 +49972TIP3 H161523 0.963 5.240 0.962 -1.7350 -1.0287 0.2408 +49972TIP3 H261524 0.913 5.322 0.845 -1.3852 -1.7103 -0.3979 +49973TIP3 OH261525 1.146 4.582 23.061 -0.4363 0.3399 0.9482 +49973TIP3 H161526 1.212 4.631 23.010 -0.0044 -1.5496 -0.3982 +49973TIP3 H261527 1.092 4.539 22.995 -1.1156 -0.5916 2.0876 +49974TIP3 OH261528 0.070 1.580 20.478 0.0406 -0.0807 0.3258 +49974TIP3 H161529 0.077 1.561 20.571 -1.0198 -1.7920 0.0991 +49974TIP3 H261530 0.015 1.659 20.474 -0.4046 -0.3395 1.1267 +49975TIP3 OH261531 2.846 8.072 0.491 -0.1959 0.5072 0.0808 +49975TIP3 H161532 2.836 7.990 0.539 0.0571 -0.4831 -1.5130 +49975TIP3 H261533 2.934 8.103 0.515 -0.2093 0.2200 0.5177 +49976TIP3 OH261534 3.311 7.091 21.119 0.3035 0.2270 0.1861 +49976TIP3 H161535 3.255 7.095 21.196 0.7712 0.6961 0.5015 +49976TIP3 H261536 3.384 7.150 21.138 0.5420 0.1715 -0.5179 +49977TIP3 OH261537 7.644 7.102 22.628 0.4149 0.1216 0.1545 +49977TIP3 H161538 7.553 7.118 22.605 0.1157 -2.8410 -1.2293 +49977TIP3 H261539 7.640 7.064 22.716 0.0890 -1.4791 -0.5193 +49978TIP3 OH261540 10.129 9.851 2.098 0.1631 -0.8621 -0.3767 +49978TIP3 H161541 10.113 9.945 2.091 2.1374 -0.5287 -1.4026 +49978TIP3 H261542 10.043 9.811 2.093 -0.7515 0.8969 0.4765 +49979TIP3 OH261543 0.667 2.396 19.993 -0.1556 0.4480 -0.0228 +49979TIP3 H161544 0.761 2.403 19.980 -0.0879 -1.4248 -0.8587 +49979TIP3 H261545 0.649 2.454 20.067 1.8310 0.0164 0.8671 +49980TIP3 OH261546 5.103 3.971 2.836 -0.1027 0.4746 0.4581 +49980TIP3 H161547 5.015 3.971 2.872 -0.1824 0.1891 0.2737 +49980TIP3 H261548 5.091 3.947 2.744 0.2533 -0.7216 0.6974 +49981TIP3 OH261549 9.270 9.862 3.109 1.3308 -0.1250 -0.4950 +49981TIP3 H161550 9.348 9.904 3.074 2.1658 -0.3893 0.9422 +49981TIP3 H261551 9.293 9.842 3.200 -1.5406 2.7358 1.0371 +49982TIP3 OH261552 1.210 10.995 3.284 0.4428 -0.1388 -0.5757 +49982TIP3 H161553 1.161 10.937 3.342 -0.3492 -1.4628 -2.4480 +49982TIP3 H261554 1.302 10.978 3.306 0.2300 -2.0620 -0.9568 +49983TIP3 OH261555 8.472 10.076 22.617 0.2954 -0.4501 -0.5862 +49983TIP3 H161556 8.470 10.105 22.526 1.1433 0.0089 -0.4638 +49983TIP3 H261557 8.386 10.035 22.631 -0.3673 0.6976 -1.1864 +49984TIP3 OH261558 9.642 4.124 3.786 -0.2453 -0.2618 -0.0091 +49984TIP3 H161559 9.702 4.135 3.860 -0.5318 -0.4122 0.2480 +49984TIP3 H261560 9.685 4.169 3.713 0.6736 -1.2599 -0.0989 +49985TIP3 OH261561 2.554 10.613 2.707 0.1688 -0.0471 -0.4522 +49985TIP3 H161562 2.579 10.551 2.775 -0.8060 -0.5293 -0.5191 +49985TIP3 H261563 2.605 10.692 2.726 -0.0181 -0.2141 0.7591 +49986TIP3 OH261564 9.932 0.891 23.266 0.3471 0.2125 -0.4485 +49986TIP3 H161565 10.024 0.881 23.244 0.4520 0.2594 -0.0417 +49986TIP3 H261566 9.918 0.831 23.339 0.9208 2.6992 1.8577 +49987TIP3 OH261567 8.671 1.251 2.109 -0.0513 -0.0138 -0.8177 +49987TIP3 H161568 8.588 1.299 2.109 0.4096 0.8402 0.2786 +49987TIP3 H261569 8.728 1.302 2.052 0.6626 1.2143 0.9179 +49988TIP3 OH261570 8.452 7.545 21.475 -0.0390 -0.2494 -0.2498 +49988TIP3 H161571 8.424 7.617 21.419 0.0335 -0.7066 -0.8831 +49988TIP3 H261572 8.380 7.482 21.470 0.0297 -0.3552 0.0652 +49989TIP3 OH261573 5.457 8.719 21.432 -0.6619 -0.5545 -0.3587 +49989TIP3 H161574 5.443 8.678 21.346 -0.5116 -0.0263 -0.6385 +49989TIP3 H261575 5.525 8.665 21.473 -0.7076 -0.7898 -0.5840 +49990TIP3 OH261576 8.630 6.222 1.174 -0.3259 0.0405 0.0552 +49990TIP3 H161577 8.541 6.254 1.161 0.4683 1.3947 -3.1350 +49990TIP3 H261578 8.627 6.130 1.146 -0.6832 0.1293 -0.1980 +49991TIP3 OH261579 7.693 2.349 20.612 0.3004 0.0880 0.3768 +49991TIP3 H161580 7.638 2.367 20.536 -0.2140 -1.6008 0.3067 +49991TIP3 H261581 7.651 2.395 20.684 0.6050 1.4302 -0.2701 +49992TIP3 OH261582 7.993 2.143 1.249 0.1207 -0.1158 -0.1634 +49992TIP3 H161583 8.061 2.124 1.314 0.8382 0.0370 -0.8535 +49992TIP3 H261584 7.990 2.239 1.245 0.0692 -0.1258 -0.3486 +49993TIP3 OH261585 5.540 8.494 19.970 -0.0819 0.4349 -0.4827 +49993TIP3 H161586 5.534 8.409 19.928 -4.1489 0.2744 0.0286 +49993TIP3 H261587 5.627 8.495 20.011 0.9798 -2.4606 -2.4076 +49994TIP3 OH261588 0.650 3.293 19.786 0.3534 0.4591 0.1214 +49994TIP3 H161589 0.665 3.387 19.791 -1.3253 0.7772 -0.3160 +49994TIP3 H261590 0.626 3.277 19.695 2.1003 -0.6623 -0.1940 +49995TIP3 OH261591 7.505 7.851 22.245 0.0918 0.5353 -0.0411 +49995TIP3 H161592 7.510 7.918 22.177 0.0714 -0.5247 -1.1185 +49995TIP3 H261593 7.471 7.774 22.201 -1.6548 0.3118 1.5825 +49996TIP3 OH261594 5.851 10.709 22.555 0.6907 0.2162 -0.3030 +49996TIP3 H161595 5.892 10.623 22.555 1.1300 0.4183 0.5880 +49996TIP3 H261596 5.913 10.766 22.601 0.5988 1.1041 -1.2343 +49997TIP3 OH261597 2.264 8.704 23.112 -0.1044 -0.8127 0.0849 +49997TIP3 H161598 2.319 8.636 23.148 0.8938 0.7629 1.7160 +49997TIP3 H261599 2.175 8.681 23.140 0.3124 -1.0728 1.2151 +49998TIP3 OH261600 2.734 0.710 21.341 -0.9860 -0.1656 0.1773 +49998TIP3 H161601 2.774 0.743 21.422 -2.5729 1.0177 0.5309 +49998TIP3 H261602 2.783 0.755 21.272 -0.8071 0.2317 0.5481 +49999TIP3 OH261603 11.176 8.244 22.477 0.9110 0.0525 0.3309 +49999TIP3 H161604 11.089 8.265 22.441 1.5490 -0.2005 -1.4495 +49999TIP3 H261605 11.209 8.328 22.508 2.2526 1.4142 -4.0965 +50000TIP3 OH261606 3.714 9.394 20.788 -0.1445 -0.4865 0.0183 +50000TIP3 H161607 3.775 9.461 20.819 -0.6130 -0.1934 0.3264 +50000TIP3 H261608 3.644 9.444 20.745 -0.5142 -0.7772 0.2805 +50001TIP3 OH261609 2.663 7.700 21.255 -0.3560 -0.4820 -0.6638 +50001TIP3 H161610 2.716 7.649 21.194 0.3903 -0.4977 -0.0129 +50001TIP3 H261611 2.704 7.786 21.257 -0.2560 -0.5351 -0.0528 +50002TIP3 OH261612 1.262 10.622 20.719 -0.4905 0.0666 0.0862 +50002TIP3 H161613 1.335 10.564 20.741 0.3149 1.4139 1.1885 +50002TIP3 H261614 1.214 10.576 20.650 1.7867 -0.5560 -1.1715 +50003TIP3 OH261615 3.990 3.888 21.787 -0.7331 -0.7118 0.2669 +50003TIP3 H161616 3.915 3.846 21.746 0.1615 -1.7108 -0.4102 +50003TIP3 H261617 4.064 3.831 21.765 0.1622 0.0378 1.2340 +50004TIP3 OH261618 6.320 7.969 22.291 0.3308 -0.2301 0.5326 +50004TIP3 H161619 6.403 7.956 22.246 0.4934 0.0947 0.7380 +50004TIP3 H261620 6.256 7.984 22.221 0.5568 0.1377 0.4035 +50005TIP3 OH261621 4.049 8.197 20.938 -0.6258 0.0320 0.2947 +50005TIP3 H161622 4.126 8.141 20.936 0.3350 1.2794 1.0233 +50005TIP3 H261623 3.990 8.153 21.000 0.6896 0.4828 1.9491 +50006TIP3 OH261624 9.765 5.018 19.292 -0.3091 -0.0474 -1.0859 +50006TIP3 H161625 9.699 5.054 19.234 -1.2091 1.2371 0.6232 +50006TIP3 H261626 9.832 5.086 19.298 0.0801 -0.4219 -1.0900 +50007TIP3 OH261627 2.007 8.019 21.781 0.0198 -0.5784 0.1650 +50007TIP3 H161628 2.071 7.949 21.768 -0.0579 -0.3639 -1.7625 +50007TIP3 H261629 2.059 8.099 21.786 -0.0393 -0.3638 -1.7514 +50008TIP3 OH261630 3.147 6.136 20.490 -0.5613 -0.4585 0.0156 +50008TIP3 H161631 3.103 6.063 20.532 -1.8592 -0.2891 -0.9876 +50008TIP3 H261632 3.094 6.155 20.412 -0.0790 1.3360 0.0706 +50009TIP3 OH261633 11.212 1.090 22.718 -0.6021 0.5251 0.1804 +50009TIP3 H161634 11.295 1.132 22.695 -0.0915 0.0473 1.1124 +50009TIP3 H261635 11.147 1.133 22.662 0.4709 -0.0957 -1.6345 +50010TIP3 OH261636 5.040 3.341 19.640 -0.1528 -0.1784 0.0853 +50010TIP3 H161637 4.958 3.336 19.592 -0.3621 2.9896 -0.0928 +50010TIP3 H261638 5.105 3.302 19.582 -1.0997 -0.3035 -0.9125 +50011TIP3 OH261639 9.421 10.504 2.722 -0.3031 0.4851 0.3109 +50011TIP3 H161640 9.489 10.480 2.786 -1.0837 0.1516 1.0269 +50011TIP3 H261641 9.459 10.577 2.674 0.0046 1.2816 1.6887 +50012TIP3 OH261642 2.527 0.933 22.038 0.3660 0.2998 0.0984 +50012TIP3 H161643 2.456 0.894 22.089 0.4524 1.0639 0.8284 +50012TIP3 H261644 2.591 0.960 22.103 1.0077 0.2548 -0.5097 +50013TIP3 OH261645 10.255 2.097 23.097 0.2195 0.5405 -0.3095 +50013TIP3 H161646 10.321 2.089 23.166 -0.3075 -0.0230 0.1378 +50013TIP3 H261647 10.267 2.185 23.063 1.2411 0.4316 -0.2716 +50014TIP3 OH261648 5.652 10.006 4.045 -0.0729 0.4380 -0.5625 +50014TIP3 H161649 5.575 10.025 4.098 0.1215 -0.0788 -0.0879 +50014TIP3 H261650 5.717 10.071 4.073 0.8223 -1.2521 1.5556 +50015TIP3 OH261651 0.052 5.070 20.710 -0.0693 -0.6622 -0.8507 +50015TIP3 H161652 0.125 5.128 20.734 -0.1451 -0.5731 -0.8323 +50015TIP3 H261653 0.086 4.982 20.723 0.1871 -0.6306 -1.2757 +50016TIP3 OH261654 0.320 9.211 20.332 -0.5237 0.2083 -0.0975 +50016TIP3 H161655 0.403 9.228 20.289 -0.7955 -2.0030 -1.7322 +50016TIP3 H261656 0.257 9.267 20.286 -0.0602 1.5352 0.8307 +50017TIP3 OH261657 2.441 11.506 19.934 -0.1938 -0.0364 -0.1143 +50017TIP3 H161658 2.510 11.541 19.990 -1.5110 0.4761 1.2832 +50017TIP3 H261659 2.413 11.581 19.881 0.0537 -0.1443 -0.3985 +50018TIP3 OH261660 4.040 4.626 1.978 -0.1693 -0.3274 0.1417 +50018TIP3 H161661 4.059 4.535 2.001 1.0473 0.2739 1.7457 +50018TIP3 H261662 3.946 4.628 1.960 -0.1057 -1.9925 -0.5050 +50019TIP3 OH261663 5.299 4.049 3.502 0.0864 -0.4073 -0.4868 +50019TIP3 H161664 5.330 4.136 3.527 0.9934 -1.0015 0.5219 +50019TIP3 H261665 5.204 4.058 3.500 -0.0346 -0.0017 2.2237 +50020TIP3 OH261666 8.518 5.075 20.518 0.5861 -0.1159 0.0270 +50020TIP3 H161667 8.436 5.093 20.564 0.1989 1.4614 -1.1836 +50020TIP3 H261668 8.572 5.152 20.536 1.0439 -0.2419 -0.7845 +50021TIP3 OH261669 7.360 3.959 22.221 0.2398 0.2696 -0.0078 +50021TIP3 H161670 7.443 3.960 22.269 0.5667 1.5600 -0.5701 +50021TIP3 H261671 7.371 3.891 22.155 1.2691 1.1550 -0.7722 +50022TIP3 OH261672 0.375 11.523 23.541 0.2309 0.5341 -0.1991 +50022TIP3 H161673 0.460 11.521 23.495 0.8600 1.7026 0.8722 +50022TIP3 H261674 0.329 11.598 23.504 0.3360 0.8831 0.3691 +50023TIP3 OH261675 9.106 6.800 20.918 0.2687 -0.1442 -0.2442 +50023TIP3 H161676 9.060 6.719 20.940 3.4633 -2.1291 -0.1604 +50023TIP3 H261677 9.140 6.831 21.001 1.9703 -0.7238 -0.6886 +50024TIP3 OH261678 0.065 5.669 2.824 -0.5520 0.2839 0.0672 +50024TIP3 H161679 0.129 5.616 2.775 -1.9558 0.5620 -2.2153 +50024TIP3 H261680 0.100 5.758 2.819 1.7007 -0.1911 3.7286 +50025TIP3 OH261681 9.408 2.901 2.144 -0.9211 0.3332 0.2029 +50025TIP3 H161682 9.398 2.893 2.239 2.1220 0.7448 0.6464 +50025TIP3 H261683 9.398 2.995 2.127 -1.9681 0.1997 0.0005 +50026TIP3 OH261684 5.420 8.717 3.110 0.1543 0.1473 0.5752 +50026TIP3 H161685 5.391 8.799 3.151 -1.1740 -0.2743 0.5027 +50026TIP3 H261686 5.343 8.682 3.067 0.7829 -0.9977 0.3274 +50027TIP3 OH261687 7.031 10.705 21.710 -0.3805 0.3663 -0.0106 +50027TIP3 H161688 7.078 10.655 21.642 -3.2679 -0.1265 -1.8291 +50027TIP3 H261689 6.942 10.713 21.675 -1.6844 1.2010 3.2259 +50028TIP3 OH261690 2.474 5.059 0.556 0.1510 0.3537 0.1474 +50028TIP3 H161691 2.490 5.136 0.610 0.8462 0.8460 -0.7370 +50028TIP3 H261692 2.408 5.009 0.604 0.5810 0.8886 1.3261 +50029TIP3 OH261693 11.233 11.429 3.184 0.0185 -0.1623 -0.1388 +50029TIP3 H161694 11.281 11.353 3.217 0.4024 -0.4397 -1.3203 +50029TIP3 H261695 11.299 11.483 3.141 -0.4318 0.3237 -0.2302 +50030TIP3 OH261696 9.793 9.791 1.151 -0.0699 0.4705 0.5662 +50030TIP3 H161697 9.786 9.759 1.061 -1.7724 0.3249 0.7190 +50030TIP3 H261698 9.862 9.857 1.147 1.2729 -0.9324 -0.4151 +50031TIP3 OH261699 6.187 5.356 20.579 0.4807 0.3086 0.4331 +50031TIP3 H161700 6.275 5.355 20.616 1.1977 0.5086 -1.1430 +50031TIP3 H261701 6.184 5.436 20.526 -0.7103 0.3890 0.5947 +50032TIP3 OH261702 7.357 4.847 20.950 0.3721 0.7421 -0.1461 +50032TIP3 H161703 7.364 4.752 20.936 -1.3784 0.2235 1.9310 +50032TIP3 H261704 7.447 4.879 20.939 1.3661 -1.4368 0.8323 +50033TIP3 OH261705 6.582 0.318 1.778 0.0911 -0.0150 0.1887 +50033TIP3 H161706 6.576 0.248 1.713 -0.6782 -0.4141 0.6638 +50033TIP3 H261707 6.584 0.272 1.862 -1.3979 0.5301 0.5575 +50034TIP3 OH261708 11.115 4.036 3.820 -0.0690 0.3694 -0.1092 +50034TIP3 H161709 11.108 4.083 3.903 0.9217 1.9552 -0.8723 +50034TIP3 H261710 11.066 3.956 3.834 -0.6101 0.9668 1.7401 +50035TIP3 OH261711 1.366 3.639 21.164 0.0136 0.5491 0.5886 +50035TIP3 H161712 1.272 3.656 21.171 -0.1647 0.5845 -1.3990 +50035TIP3 H261713 1.400 3.710 21.110 0.8364 -0.4794 -0.2973 +50036TIP3 OH261714 10.577 8.551 19.372 -0.0558 0.4507 -0.0253 +50036TIP3 H161715 10.605 8.596 19.451 -0.2187 -0.5611 0.6281 +50036TIP3 H261716 10.489 8.583 19.354 0.1369 0.9781 -0.0322 +50037TIP3 OH261717 3.646 9.818 22.190 -0.5349 -0.6911 -0.0185 +50037TIP3 H161718 3.643 9.779 22.103 1.5682 -2.7715 0.7651 +50037TIP3 H261719 3.731 9.863 22.194 -0.8563 -0.1189 0.7620 +50038TIP3 OH261720 4.899 5.846 4.166 -0.0358 0.2882 0.4930 +50038TIP3 H161721 4.815 5.811 4.137 -0.9363 1.8686 1.0877 +50038TIP3 H261722 4.956 5.769 4.174 -1.5415 -0.8599 0.5171 +50039TIP3 OH261723 0.960 3.120 0.555 -0.3112 -0.6055 -0.1119 +50039TIP3 H161724 1.045 3.164 0.557 -1.5316 1.8800 1.4610 +50039TIP3 H261725 0.982 3.027 0.548 2.5396 -0.0915 0.6026 +50040TIP3 OH261726 9.581 7.611 20.424 0.0582 0.0137 0.0470 +50040TIP3 H161727 9.668 7.621 20.385 0.3930 0.2926 0.8455 +50040TIP3 H261728 9.549 7.701 20.433 0.4903 0.0383 1.5238 +50041TIP3 OH261729 1.219 7.979 2.150 -0.6012 -0.0418 -0.7093 +50041TIP3 H161730 1.213 7.945 2.239 -1.3502 -2.3121 -1.5523 +50041TIP3 H261731 1.129 8.000 2.126 -0.5851 -0.6833 -1.3645 +50042TIP3 OH261732 7.502 10.171 20.430 -0.0251 -0.5611 0.3749 +50042TIP3 H161733 7.594 10.185 20.406 0.2889 -0.5230 1.5336 +50042TIP3 H261734 7.505 10.145 20.522 -1.2152 0.0552 0.6111 +50043TIP3 OH261735 2.594 9.484 20.811 0.1566 0.2224 -0.0862 +50043TIP3 H161736 2.529 9.524 20.753 -0.1862 0.6598 0.5833 +50043TIP3 H261737 2.600 9.393 20.782 -0.5390 0.2527 -0.3480 +50044TIP3 OH261738 10.916 3.744 2.653 0.1641 -0.1492 -0.6602 +50044TIP3 H161739 10.864 3.696 2.589 -1.0172 1.9620 -1.3767 +50044TIP3 H261740 10.869 3.732 2.736 -1.3805 1.4252 -1.2289 +50045TIP3 OH261741 3.184 2.568 20.987 -0.3337 -0.0508 0.2681 +50045TIP3 H161742 3.209 2.642 20.931 -0.0714 0.3585 0.9093 +50045TIP3 H261743 3.112 2.526 20.940 0.5697 -0.3533 -0.8854 +50046TIP3 OH261744 9.702 5.380 20.973 0.3223 -0.2544 -0.3506 +50046TIP3 H161745 9.666 5.461 20.937 0.6009 1.2998 2.5795 +50046TIP3 H261746 9.781 5.408 21.020 0.5868 -2.2793 0.4958 +50047TIP3 OH261747 5.431 4.628 1.779 -0.3763 0.3955 -0.1487 +50047TIP3 H161748 5.360 4.657 1.836 -2.6933 -2.7387 -1.1184 +50047TIP3 H261749 5.510 4.633 1.834 -1.7447 1.5785 1.8331 +50048TIP3 OH261750 8.231 5.331 22.930 -0.2281 -0.4559 -0.4339 +50048TIP3 H161751 8.211 5.399 22.866 -1.6231 -1.7178 -1.3975 +50048TIP3 H261752 8.211 5.371 23.015 -2.1139 0.0265 -1.0534 +50049TIP3 OH261753 9.035 7.653 20.127 -0.0417 -0.3013 -0.3873 +50049TIP3 H161754 9.079 7.708 20.062 -0.2797 0.3656 0.0043 +50049TIP3 H261755 8.982 7.714 20.178 -1.3023 -1.0654 -0.7446 +50050TIP3 OH261756 8.227 6.190 3.103 0.5859 0.5448 0.0612 +50050TIP3 H161757 8.300 6.156 3.155 0.4994 0.3568 0.0593 +50050TIP3 H261758 8.255 6.278 3.078 1.4150 -0.0210 -1.0957 +50051TIP3 OH261759 0.645 11.291 0.760 0.0469 -0.3617 0.2435 +50051TIP3 H161760 0.655 11.358 0.692 -1.9681 -0.1755 0.0714 +50051TIP3 H261761 0.723 11.237 0.753 0.2850 0.1665 -1.6591 +50052TIP3 OH261762 9.856 9.532 21.649 -0.0654 -0.2646 0.0994 +50052TIP3 H161763 9.775 9.557 21.693 0.0692 0.0091 0.1920 +50052TIP3 H261764 9.852 9.437 21.643 -1.0069 -0.1575 -1.0869 +50053TIP3 OH261765 3.107 0.440 2.960 0.3126 0.0786 0.2744 +50053TIP3 H161766 3.046 0.494 3.012 1.1829 2.5717 -1.1271 +50053TIP3 H261767 3.068 0.353 2.961 -4.0867 1.7344 -1.5792 +50054TIP3 OH261768 0.657 1.857 22.212 0.2201 -0.4826 0.3499 +50054TIP3 H161769 0.603 1.860 22.291 1.8846 0.5120 1.5194 +50054TIP3 H261770 0.645 1.769 22.178 2.1329 -2.2408 3.7337 +50055TIP3 OH261771 8.980 4.385 23.456 -0.2785 0.1573 0.0232 +50055TIP3 H161772 8.983 4.439 23.535 0.5341 1.2149 -0.7051 +50055TIP3 H261773 9.057 4.329 23.462 -0.9433 -0.7302 0.6156 +50056TIP3 OH261774 4.094 3.810 21.441 -0.5376 0.3175 0.0438 +50056TIP3 H161775 4.131 3.831 21.527 -2.4591 1.0132 0.7663 +50056TIP3 H261776 4.132 3.874 21.382 -0.1003 0.5965 0.6237 +50057TIP3 OH261777 5.183 7.420 23.213 -0.3922 0.4051 -0.3441 +50057TIP3 H161778 5.140 7.337 23.192 0.1778 0.3993 -1.5659 +50057TIP3 H261779 5.163 7.434 23.305 -0.3872 -1.1599 -0.0747 +50058TIP3 OH261780 10.351 10.943 19.979 -0.1858 0.1975 0.0990 +50058TIP3 H161781 10.383 11.008 19.915 0.8779 1.3817 1.7492 +50058TIP3 H261782 10.381 10.859 19.945 -0.8375 0.6350 -1.6520 +50059TIP3 OH261783 2.336 6.787 1.648 0.0974 0.0650 0.0185 +50059TIP3 H161784 2.419 6.779 1.600 -0.0635 2.4828 -0.8303 +50059TIP3 H261785 2.362 6.790 1.740 1.1720 2.0354 -0.2787 +50060TIP3 OH261786 10.607 5.921 20.761 0.1769 -0.0230 -0.0722 +50060TIP3 H161787 10.586 5.969 20.681 2.1276 2.8216 0.9595 +50060TIP3 H261788 10.562 5.969 20.830 -0.0768 -1.3987 0.7524 +50061TIP3 OH261789 3.523 8.025 20.410 0.2556 0.5077 -0.2374 +50061TIP3 H161790 3.481 7.984 20.334 0.2769 -2.3365 1.1157 +50061TIP3 H261791 3.454 8.025 20.477 0.9227 0.5933 0.4647 +50062TIP3 OH261792 6.596 10.410 22.190 0.1207 -0.0244 0.5365 +50062TIP3 H161793 6.591 10.392 22.284 -0.3718 -2.4462 0.0971 +50062TIP3 H261794 6.690 10.417 22.172 0.3479 -1.7892 0.8681 +50063TIP3 OH261795 0.834 6.117 3.675 0.1175 0.0356 0.5917 +50063TIP3 H161796 0.921 6.144 3.646 0.1867 0.2416 0.9827 +50063TIP3 H261797 0.850 6.045 3.736 0.0777 0.6966 1.3991 +50064TIP3 OH261798 6.623 7.128 1.870 0.0892 0.0690 -0.5493 +50064TIP3 H161799 6.575 7.210 1.857 1.0744 0.7288 -0.2039 +50064TIP3 H261800 6.585 7.068 1.806 -2.0414 0.1509 0.5602 +50065TIP3 OH261801 0.290 7.466 21.114 0.0495 -0.9008 -0.0278 +50065TIP3 H161802 0.260 7.523 21.185 -0.3935 -1.2845 0.1016 +50065TIP3 H261803 0.380 7.492 21.099 0.1955 -0.8991 0.7712 +50066TIP3 OH261804 6.783 11.399 22.407 -0.1485 -0.4916 0.1747 +50066TIP3 H161805 6.767 11.328 22.345 1.3015 2.0630 -3.5024 +50066TIP3 H261806 6.696 11.419 22.443 -0.8984 -2.7318 -0.2579 +50067TIP3 OH261807 4.868 11.010 20.947 0.2588 -0.3093 -0.0630 +50067TIP3 H161808 4.852 11.091 20.995 1.7692 -0.6778 1.1670 +50067TIP3 H261809 4.801 11.008 20.879 -0.1337 1.6985 0.2089 +50068TIP3 OH261810 6.244 9.261 2.979 0.4925 0.0669 0.3602 +50068TIP3 H161811 6.294 9.201 2.925 -0.2420 -0.0645 -0.1830 +50068TIP3 H261812 6.276 9.246 3.068 1.5054 0.0834 0.0117 +50069TIP3 OH261813 9.200 2.253 20.551 0.0378 0.3853 0.0427 +50069TIP3 H161814 9.126 2.203 20.588 0.4940 -0.4653 -0.1708 +50069TIP3 H261815 9.159 2.332 20.515 -0.6783 0.2676 0.5608 +50070TIP3 OH261816 5.056 1.006 0.577 -0.1955 0.0265 0.4427 +50070TIP3 H161817 5.054 0.914 0.603 0.6948 0.4899 2.3478 +50070TIP3 H261818 4.973 1.041 0.610 -1.1940 -0.3564 -1.5409 +50071TIP3 OH261819 10.383 10.461 1.332 0.4463 -0.0225 -0.1741 +50071TIP3 H161820 10.460 10.424 1.289 0.7967 -0.3623 0.7224 +50071TIP3 H261821 10.409 10.470 1.424 -0.7024 -0.4587 0.2048 +50072TIP3 OH261822 2.858 10.038 21.375 -0.4597 0.1709 -0.4705 +50072TIP3 H161823 2.777 10.047 21.325 0.3735 1.7192 -1.6325 +50072TIP3 H261824 2.864 10.120 21.424 0.4934 0.1602 -0.5471 +50073TIP3 OH261825 1.986 10.720 2.080 -0.1962 -0.7015 0.2185 +50073TIP3 H161826 2.049 10.731 2.009 0.6513 -1.8802 0.7602 +50073TIP3 H261827 1.902 10.705 2.036 0.3255 -1.4968 -0.5447 +50074TIP3 OH261828 3.866 2.461 0.473 0.9405 -0.0617 -0.6392 +50074TIP3 H161829 3.898 2.442 0.561 -0.5604 1.5750 0.3375 +50074TIP3 H261830 3.850 2.556 0.474 -0.3582 -0.2214 -2.2326 +50075TIP3 OH261831 7.141 3.373 23.014 -0.1583 0.3447 -0.1647 +50075TIP3 H161832 7.050 3.356 22.989 0.4524 -1.2373 -1.5397 +50075TIP3 H261833 7.159 3.461 22.983 -1.2446 0.7064 0.2005 +50076TIP3 OH261834 8.248 4.253 22.223 0.5737 -0.2713 -0.1310 +50076TIP3 H161835 8.250 4.222 22.314 0.1511 0.2071 0.0492 +50076TIP3 H261836 8.228 4.347 22.230 0.9154 -0.1465 -0.7027 +50077TIP3 OH261837 6.074 3.378 19.952 -0.4053 0.1182 0.5033 +50077TIP3 H161838 6.046 3.441 19.885 0.1706 -0.8671 -0.7194 +50077TIP3 H261839 6.106 3.303 19.901 -0.2448 -0.7904 1.9084 +50078TIP3 OH261840 5.585 6.929 3.160 0.6427 -0.5249 0.0182 +50078TIP3 H161841 5.569 6.869 3.087 0.2776 -0.5022 0.0773 +50078TIP3 H261842 5.498 6.962 3.183 0.6673 -1.0874 0.9425 +50079TIP3 OH261843 4.419 4.066 21.449 -0.3418 -0.8361 0.1124 +50079TIP3 H161844 4.395 4.075 21.541 1.9159 -1.3125 0.8111 +50079TIP3 H261845 4.397 4.150 21.410 -0.3896 -0.2778 1.3151 +50080TIP3 OH261846 5.079 10.249 21.275 0.0422 0.5387 -0.2930 +50080TIP3 H161847 5.093 10.161 21.238 -1.0136 -0.0576 0.6651 +50080TIP3 H261848 5.043 10.233 21.362 2.5742 1.9061 1.1254 +50081TIP3 OH261849 5.728 6.516 4.707 -0.1873 0.2379 -0.1070 +50081TIP3 H161850 5.708 6.604 4.674 -0.5531 0.2700 0.1821 +50081TIP3 H261851 5.737 6.528 4.802 0.8679 0.1514 -0.1894 +50082TIP3 OH261852 3.344 3.082 19.289 0.2371 -0.0368 -0.4045 +50082TIP3 H161853 3.401 3.029 19.233 0.8712 0.0527 0.1410 +50082TIP3 H261854 3.279 3.119 19.229 -0.0627 -1.2141 -0.8250 +50083TIP3 OH261855 6.542 5.008 0.040 -0.2363 0.6048 -0.2237 +50083TIP3 H161856 6.634 5.000 0.012 0.4033 2.6849 1.0217 +50083TIP3 H261857 6.496 4.942 -0.011 1.9903 -0.7046 -0.7096 +50084TIP3 OH261858 1.068 8.851 21.725 -0.3604 0.4120 -0.0142 +50084TIP3 H161859 1.038 8.855 21.635 0.2215 0.9151 -0.1911 +50084TIP3 H261860 1.032 8.930 21.766 0.2996 0.7663 -0.1038 +50085TIP3 OH261861 5.922 8.431 23.352 0.5881 -0.1103 0.1037 +50085TIP3 H161862 5.876 8.403 23.431 1.4528 -0.9460 0.3455 +50085TIP3 H261863 5.960 8.350 23.317 2.0199 0.5602 0.0380 +50086TIP3 OH261864 2.871 0.375 3.827 0.2384 0.0331 0.0858 +50086TIP3 H161865 2.795 0.335 3.870 -1.6337 1.6778 -1.4727 +50086TIP3 H261866 2.880 0.460 3.869 2.7244 -0.9664 1.7857 +50087TIP3 OH261867 8.914 6.268 2.150 0.1582 -0.6835 0.0494 +50087TIP3 H161868 8.837 6.254 2.094 -0.2022 0.1219 0.3400 +50087TIP3 H261869 8.978 6.309 2.092 -1.2992 3.1995 0.8717 +50088TIP3 OH261870 4.395 1.923 22.925 0.3179 -0.5144 -0.0609 +50088TIP3 H161871 4.465 1.858 22.914 -1.1216 -1.8583 -1.8957 +50088TIP3 H261872 4.324 1.875 22.969 -1.1794 -0.5969 -2.4137 +50089TIP3 OH261873 7.405 11.110 0.974 0.1081 0.2839 -0.3132 +50089TIP3 H161874 7.324 11.119 0.923 -0.5633 -0.4061 0.6021 +50089TIP3 H261875 7.386 11.152 1.057 0.3822 -0.6571 0.2377 +50090TIP3 OH261876 6.583 7.368 2.320 -0.1866 -0.0968 -0.0009 +50090TIP3 H161877 6.503 7.413 2.294 2.1186 3.1355 -2.2567 +50090TIP3 H261878 6.612 7.323 2.241 1.0663 0.2285 0.2481 +50091TIP3 OH261879 3.075 8.001 19.794 -0.2750 0.3219 0.1424 +50091TIP3 H161880 3.070 7.906 19.804 -0.0176 0.4210 1.3827 +50091TIP3 H261881 3.097 8.014 19.702 -0.3966 -0.8121 -0.0642 +50092TIP3 OH261882 4.605 4.778 2.533 -0.0565 -0.4764 0.2350 +50092TIP3 H161883 4.523 4.730 2.521 0.4016 -1.1664 -0.1306 +50092TIP3 H261884 4.657 4.724 2.593 0.4698 -0.4608 -0.1972 +50093TIP3 OH261885 0.542 7.334 21.252 0.6473 0.3912 0.3047 +50093TIP3 H161886 0.638 7.339 21.260 0.6601 1.1521 -0.2102 +50093TIP3 H261887 0.515 7.423 21.230 -0.3494 0.5470 2.0204 +50094TIP3 OH261888 8.674 6.389 0.007 0.3775 -0.0342 -0.1175 +50094TIP3 H161889 8.696 6.467 -0.043 0.4260 0.6356 0.9266 +50094TIP3 H261890 8.620 6.421 0.079 0.3244 -0.9720 0.2707 +50095TIP3 OH261891 6.535 3.759 1.502 -0.1010 -0.2562 0.3127 +50095TIP3 H161892 6.614 3.732 1.549 -0.7726 -1.8378 0.5888 +50095TIP3 H261893 6.568 3.807 1.426 1.0742 0.2243 1.0916 +50096TIP3 OH261894 11.170 6.864 22.289 0.8958 -0.0705 -0.0017 +50096TIP3 H161895 11.232 6.926 22.253 0.4289 0.0837 -0.5629 +50096TIP3 H261896 11.212 6.778 22.279 0.0821 -0.2681 -2.6160 +50097TIP3 OH261897 7.100 1.716 23.532 -0.2642 -0.6336 -0.0915 +50097TIP3 H161898 7.008 1.705 23.509 0.0062 -0.6939 -1.2162 +50097TIP3 H261899 7.123 1.635 23.577 -0.4959 -1.0662 -0.7367 +50098TIP3 OH261900 6.276 4.796 2.522 0.0979 -0.0260 0.1816 +50098TIP3 H161901 6.235 4.735 2.584 -1.2722 0.9453 0.2732 +50098TIP3 H261902 6.293 4.743 2.444 -0.3615 -0.7090 0.5360 +50099TIP3 OH261903 11.602 0.186 22.424 -0.3228 -0.3657 0.4413 +50099TIP3 H161904 11.599 0.091 22.416 1.2516 -0.3637 -0.6986 +50099TIP3 H261905 11.620 0.202 22.517 -1.9346 -1.1052 0.9100 +50100TIP3 OH261906 4.415 2.988 0.376 -0.0861 -0.6762 0.2278 +50100TIP3 H161907 4.427 2.904 0.331 -1.2271 -2.5539 3.0976 +50100TIP3 H261908 4.362 3.040 0.315 4.9196 0.3338 -4.0370 +50101TIP3 OH261909 6.971 0.394 2.877 -0.4552 -0.5448 0.5693 +50101TIP3 H161910 7.023 0.469 2.905 -0.1631 -1.1523 1.7202 +50101TIP3 H261911 6.920 0.371 2.955 0.9005 -2.7319 0.8919 +50102TIP3 OH261912 1.308 0.952 0.790 -0.3475 -0.1622 -0.3040 +50102TIP3 H161913 1.308 0.858 0.773 -0.2857 -0.3722 0.7740 +50102TIP3 H261914 1.216 0.978 0.783 -0.3447 -0.2763 -0.7484 +50103TIP3 OH261915 3.914 6.951 2.901 0.2116 -0.7970 -0.0304 +50103TIP3 H161916 3.941 7.040 2.921 0.0294 -1.0294 1.2990 +50103TIP3 H261917 3.870 6.958 2.816 0.9076 0.2375 -0.3125 +50104TIP3 OH261918 2.687 8.804 22.816 -0.3116 0.3945 0.4242 +50104TIP3 H161919 2.751 8.737 22.791 -0.5439 -0.3018 1.6444 +50104TIP3 H261920 2.611 8.786 22.760 0.4966 1.1804 -0.9781 +50105TIP3 OH261921 0.052 0.584 0.513 0.6096 0.1503 0.0024 +50105TIP3 H161922 0.038 0.639 0.590 -1.9798 -0.3128 -0.0332 +50105TIP3 H261923 0.031 0.641 0.439 -1.0676 -0.5108 -0.0832 +50106TIP3 OH261924 3.952 1.207 22.359 0.6795 -0.0317 -0.0184 +50106TIP3 H161925 3.925 1.116 22.373 1.3433 -0.1458 0.5561 +50106TIP3 H261926 4.010 1.226 22.433 0.7595 0.7722 -0.2864 +50107TIP3 OH261927 2.640 2.254 19.850 0.1347 0.6520 -0.1082 +50107TIP3 H161928 2.646 2.178 19.908 -1.1612 0.4659 -0.1996 +50107TIP3 H261929 2.695 2.320 19.893 -0.5685 0.4269 1.2013 +50108TIP3 OH261930 3.995 10.573 1.783 0.0392 0.1674 -0.5785 +50108TIP3 H161931 3.999 10.482 1.814 -0.7399 -0.2629 -1.6923 +50108TIP3 H261932 4.072 10.582 1.727 1.0307 0.7176 0.8200 +50109TIP3 OH261933 5.815 11.647 1.794 0.1097 0.0393 0.3476 +50109TIP3 H161934 5.906 11.626 1.773 0.0932 -0.6612 0.9253 +50109TIP3 H261935 5.764 11.608 1.723 0.3484 1.8100 -0.8331 +50110TIP3 OH261936 7.200 11.104 21.156 0.0329 -0.3496 0.3709 +50110TIP3 H161937 7.247 11.059 21.085 1.7032 -0.6529 1.6143 +50110TIP3 H261938 7.169 11.033 21.212 1.0493 -0.0418 1.3462 +50111TIP3 OH261939 7.392 5.078 0.692 0.2935 -0.6538 0.0047 +50111TIP3 H161940 7.318 5.049 0.639 -0.6313 0.0734 0.8531 +50111TIP3 H261941 7.364 5.064 0.782 0.7252 0.6723 0.3732 +50112TIP3 OH261942 8.519 9.190 1.767 0.1988 -0.3662 0.1860 +50112TIP3 H161943 8.559 9.140 1.838 -0.4218 -1.1279 0.0078 +50112TIP3 H261944 8.486 9.269 1.810 0.8250 -0.2865 0.5399 +50113TIP3 OH261945 4.706 0.376 0.607 0.0637 -0.0511 0.0968 +50113TIP3 H161946 4.694 0.285 0.582 -2.4089 0.1309 0.3845 +50113TIP3 H261947 4.753 0.416 0.533 0.0982 -1.2660 -0.5566 +50114TIP3 OH261948 10.796 1.720 23.409 0.7627 -0.1286 -0.3849 +50114TIP3 H161949 10.762 1.686 23.492 0.9094 -0.1405 -0.3307 +50114TIP3 H261950 10.723 1.770 23.373 0.7660 0.0533 -0.1466 +50115TIP3 OH261951 6.164 10.324 0.988 -0.3351 -0.5187 -0.7895 +50115TIP3 H161952 6.098 10.384 0.955 -1.2045 -1.2276 -0.3654 +50115TIP3 H261953 6.130 10.294 1.073 -0.2562 -2.1251 -1.2984 +50116TIP3 OH261954 4.553 10.486 4.204 0.3750 0.0507 -0.0321 +50116TIP3 H161955 4.630 10.509 4.257 0.5994 0.7341 -0.6300 +50116TIP3 H261956 4.569 10.395 4.177 0.3087 -0.2619 0.9737 +50117TIP3 OH261957 6.263 10.212 20.482 -0.2717 -0.2662 -0.6081 +50117TIP3 H161958 6.354 10.208 20.451 0.0618 2.6069 -0.2886 +50117TIP3 H261959 6.271 10.217 20.577 -0.6895 0.5967 -0.6061 +50118TIP3 OH261960 8.285 3.210 1.835 -0.5746 0.6213 -0.3420 +50118TIP3 H161961 8.336 3.191 1.756 -0.1009 0.1118 0.0808 +50118TIP3 H261962 8.251 3.125 1.862 -0.7763 0.8052 -0.0202 +50119TIP3 OH261963 11.525 7.947 1.894 -0.4797 0.0360 -0.7966 +50119TIP3 H161964 11.569 8.025 1.927 0.9368 -1.0200 -0.0474 +50119TIP3 H261965 11.595 7.896 1.853 -1.1990 -1.2194 -0.5126 +50120TIP3 OH261966 4.971 2.821 21.782 -0.5359 -0.8607 -0.0671 +50120TIP3 H161967 4.993 2.807 21.690 0.9438 -0.9789 0.2841 +50120TIP3 H261968 4.997 2.912 21.799 -1.2306 -0.6937 0.1205 +50121TIP3 OH261969 11.101 1.285 20.096 -0.8769 0.4422 -0.2522 +50121TIP3 H161970 11.177 1.343 20.095 0.3205 -1.0558 0.1880 +50121TIP3 H261971 11.121 1.221 20.164 -3.3634 1.0334 1.1646 +50122TIP3 OH261972 4.175 11.627 21.369 0.0740 0.1856 -0.0872 +50122TIP3 H161973 4.117 11.643 21.295 0.0170 -1.1492 -0.3626 +50122TIP3 H261974 4.260 11.662 21.342 0.1750 -0.7211 -0.9953 +50123TIP3 OH261975 10.287 2.491 22.125 -0.4356 1.0455 0.1618 +50123TIP3 H161976 10.222 2.524 22.188 -1.1183 -0.4792 0.3014 +50123TIP3 H261977 10.330 2.420 22.172 -0.3727 0.4358 -0.8101 +50124TIP3 OH261978 5.263 3.513 21.011 -0.2153 -0.3483 -0.1720 +50124TIP3 H161979 5.238 3.597 21.051 -0.4636 -0.3521 -0.3199 +50124TIP3 H261980 5.233 3.447 21.074 0.9493 -0.2935 0.4675 +50125TIP3 OH261981 8.971 9.325 23.342 -0.1548 0.0991 0.4347 +50125TIP3 H161982 8.967 9.232 23.320 -0.7549 -0.0190 1.0048 +50125TIP3 H261983 8.930 9.331 23.428 -1.9208 1.1623 -0.4184 +50126TIP3 OH261984 3.758 8.959 21.393 -0.1519 0.3520 -0.1024 +50126TIP3 H161985 3.742 8.874 21.435 0.4193 -1.4539 -3.1641 +50126TIP3 H261986 3.853 8.959 21.376 -0.1075 1.7355 0.0687 +50127TIP3 OH261987 9.911 4.917 1.766 0.1863 -0.6303 -0.7982 +50127TIP3 H161988 9.975 4.865 1.717 1.2415 -0.7066 0.5684 +50127TIP3 H261989 9.911 5.002 1.724 -0.4348 -1.2665 -2.1358 +50128TIP3 OH261990 8.802 5.044 1.189 -0.2683 0.7311 -0.0692 +50128TIP3 H161991 8.726 5.083 1.232 -1.1413 -0.9559 0.0016 +50128TIP3 H261992 8.822 4.966 1.241 1.1982 0.8534 -0.4039 +50129TIP3 OH261993 1.939 1.706 19.457 -0.2833 0.3302 -0.3431 +50129TIP3 H161994 2.032 1.720 19.476 -0.0425 0.2939 -1.4136 +50129TIP3 H261995 1.936 1.692 19.362 -0.9791 -2.8787 0.0218 +50130TIP3 OH261996 1.148 5.823 1.529 0.3140 0.7355 -0.1956 +50130TIP3 H161997 1.236 5.786 1.522 0.1054 -0.0744 1.0462 +50130TIP3 H261998 1.095 5.752 1.566 -1.1860 0.7577 -2.1673 +50131TIP3 OH261999 10.606 7.597 4.126 -0.7610 0.2792 0.5237 +50131TIP3 H162000 10.531 7.646 4.093 0.8741 0.7585 -2.8409 +50131TIP3 H262001 10.572 7.552 4.204 -3.6911 2.7077 0.8505 +50132TIP3 OH262002 9.469 0.669 20.230 0.1640 -0.0906 0.4646 +50132TIP3 H162003 9.501 0.648 20.318 1.4691 -1.1118 -0.2213 +50132TIP3 H262004 9.544 0.710 20.187 -0.1127 -0.6121 -0.5271 +50133TIP3 OH262005 9.480 5.301 22.253 -0.3511 0.0680 -0.5849 +50133TIP3 H162006 9.549 5.241 22.225 0.2475 1.0493 -1.2958 +50133TIP3 H262007 9.518 5.346 22.329 0.4472 1.6743 -1.8559 +50134TIP3 OH262008 10.592 6.516 2.409 -0.0059 -0.3969 0.1127 +50134TIP3 H162009 10.604 6.593 2.354 1.2170 -1.3631 -1.0715 +50134TIP3 H262010 10.510 6.477 2.379 -0.1464 -0.0624 0.0620 +50135TIP3 OH262011 8.077 7.548 1.045 -0.0923 -0.3226 0.0803 +50135TIP3 H162012 8.093 7.623 0.989 1.5757 -0.3862 0.4154 +50135TIP3 H262013 8.132 7.478 1.009 -0.8748 -1.0884 0.3424 +50136TIP3 OH262014 1.053 7.317 2.333 -0.4719 0.6302 0.5911 +50136TIP3 H162015 1.062 7.342 2.425 1.1040 2.5291 0.0089 +50136TIP3 H262016 1.080 7.226 2.331 0.9632 0.9746 1.8327 +50137TIP3 OH262017 5.091 9.868 1.003 0.9688 -0.6560 -0.2569 +50137TIP3 H162018 5.099 9.874 0.908 -0.4284 -0.3836 -0.3799 +50137TIP3 H262019 5.062 9.955 1.030 0.3935 -1.0161 0.3009 +50138TIP3 OH262020 7.675 5.750 19.410 -0.2561 0.4638 0.0398 +50138TIP3 H162021 7.660 5.717 19.321 -0.5551 -0.0739 0.2799 +50138TIP3 H262022 7.678 5.671 19.464 0.2009 0.7717 0.4693 +50139TIP3 OH262023 3.328 3.777 0.322 -0.4914 -0.1343 -0.1226 +50139TIP3 H162024 3.394 3.708 0.324 -1.1241 -0.7480 0.6352 +50139TIP3 H262025 3.372 3.853 0.285 0.2032 -0.9644 -1.0175 +50140TIP3 OH262026 10.768 9.884 21.069 -0.4500 0.0172 -0.6686 +50140TIP3 H162027 10.797 9.888 21.160 -0.3119 0.0159 -0.7115 +50140TIP3 H262028 10.790 9.970 21.033 -3.2051 1.1632 0.1201 +50141TIP3 OH262029 6.775 6.001 2.827 -0.4827 0.2219 0.1464 +50141TIP3 H162030 6.783 6.047 2.743 -0.2839 -0.5702 -0.2893 +50141TIP3 H262031 6.821 6.056 2.890 -1.4845 1.3211 -0.0590 +50142TIP3 OH262032 1.798 4.374 1.628 -0.1063 0.1610 0.1593 +50142TIP3 H162033 1.781 4.350 1.720 -0.3256 -1.0761 -0.1744 +50142TIP3 H262034 1.782 4.468 1.624 0.6209 0.3720 1.5479 +50143TIP3 OH262035 1.789 7.515 2.584 0.1223 0.5755 0.1977 +50143TIP3 H162036 1.818 7.465 2.507 -0.0894 0.1695 0.3750 +50143TIP3 H262037 1.827 7.602 2.572 0.3112 0.4389 -0.2339 +50144TIP3 OH262038 2.363 10.312 23.032 0.7259 0.4085 -0.1772 +50144TIP3 H162039 2.387 10.405 23.033 0.5046 0.5307 -2.4053 +50144TIP3 H262040 2.320 10.298 23.117 1.8536 2.0071 0.7246 +50145TIP3 OH262041 2.022 11.511 19.101 -0.8972 0.2199 0.0236 +50145TIP3 H162042 2.115 11.487 19.104 -1.1649 -1.1746 -1.4349 +50145TIP3 H262043 2.021 11.606 19.114 0.5810 0.0703 1.6971 +50146TIP3 OH262044 2.569 6.570 0.222 -0.1412 0.4938 0.1989 +50146TIP3 H162045 2.488 6.612 0.250 -0.1370 1.0890 -0.6414 +50146TIP3 H262046 2.575 6.491 0.275 -0.9328 0.7803 0.7318 +50147TIP3 OH262047 9.021 1.794 0.582 0.3153 0.6433 0.5683 +50147TIP3 H162048 8.962 1.833 0.647 0.2136 1.3545 0.0687 +50147TIP3 H262049 9.004 1.700 0.588 0.4131 0.6782 1.6622 +50148TIP3 OH262050 8.304 2.003 20.459 0.0219 -0.4345 0.2325 +50148TIP3 H162051 8.339 1.931 20.511 -0.8206 -0.4858 0.7325 +50148TIP3 H262052 8.270 1.960 20.380 0.3683 -0.4706 0.0995 +50149TIP3 OH262053 2.367 3.221 3.077 0.5398 0.2706 0.4487 +50149TIP3 H162054 2.282 3.231 3.034 0.4882 -0.8666 0.2425 +50149TIP3 H262055 2.379 3.302 3.126 -0.8873 0.2482 0.8719 +50150TIP3 OH262056 6.433 5.025 1.761 -0.3158 -0.6133 -0.0380 +50150TIP3 H162057 6.367 5.054 1.699 0.7554 -0.8951 -1.3468 +50150TIP3 H262058 6.422 5.084 1.837 -2.4136 -1.0475 0.0377 +50151TIP3 OH262059 10.544 9.720 0.553 -0.3860 -0.2134 0.0137 +50151TIP3 H162060 10.570 9.777 0.481 0.8026 0.7946 1.1814 +50151TIP3 H262061 10.621 9.668 0.572 -1.0787 -1.3553 -0.2164 +50152TIP3 OH262062 7.459 0.344 2.246 -0.5193 0.2237 -0.1920 +50152TIP3 H162063 7.476 0.250 2.246 1.4871 0.5341 0.3454 +50152TIP3 H262064 7.365 0.352 2.263 -0.5818 -1.6596 0.5852 +50153TIP3 OH262065 11.111 10.131 23.486 0.3148 -0.7364 0.6426 +50153TIP3 H162066 11.114 10.043 23.448 2.4132 -0.0102 -1.0638 +50153TIP3 H262067 11.084 10.188 23.414 1.5526 0.3228 0.9686 +50154TIP3 OH262068 6.391 4.088 2.641 -0.0819 0.0577 -0.4812 +50154TIP3 H162069 6.356 4.149 2.575 1.2432 1.6915 0.2502 +50154TIP3 H262070 6.329 4.094 2.714 0.0275 0.5247 -0.4219 +50155TIP3 OH262071 7.256 3.437 20.624 -0.6725 -0.2281 0.3489 +50155TIP3 H162072 7.239 3.367 20.687 -1.5330 -1.2062 -0.9196 +50155TIP3 H262073 7.172 3.481 20.613 -0.4854 0.0583 0.0224 +50156TIP3 OH262074 9.912 6.243 19.843 -0.1327 0.0003 -0.8704 +50156TIP3 H162075 9.909 6.227 19.749 0.1351 -0.5794 -0.7815 +50156TIP3 H262076 10.005 6.237 19.866 -0.1057 0.9377 -0.7019 +50157TIP3 OH262077 9.119 4.089 23.520 0.3727 -0.1686 0.1272 +50157TIP3 H162078 9.094 4.068 23.430 0.2681 -1.2761 0.4046 +50157TIP3 H262079 9.072 4.025 23.574 -0.0858 0.8917 1.0266 +50158TIP3 OH262080 2.702 5.790 20.050 -0.0107 0.0632 -0.2008 +50158TIP3 H162081 2.677 5.883 20.044 -0.0024 0.0870 0.1004 +50158TIP3 H262082 2.776 5.782 19.990 -1.2783 -0.2127 -1.7862 +50159TIP3 OH262083 1.971 11.512 2.853 0.5272 -0.2043 0.0185 +50159TIP3 H162084 2.064 11.510 2.828 0.7274 -1.2372 0.7618 +50159TIP3 H262085 1.948 11.420 2.865 -0.7493 0.0089 -0.6564 +50160TIP3 OH262086 3.477 5.188 1.055 0.2108 0.9658 0.0042 +50160TIP3 H162087 3.412 5.242 1.010 -0.5040 0.5408 0.4850 +50160TIP3 H262088 3.473 5.103 1.011 0.6144 1.0057 -0.1131 +50161TIP3 OH262089 3.740 10.405 20.970 -0.6408 0.0318 -0.1229 +50161TIP3 H162090 3.689 10.323 20.978 -0.0264 -0.3389 0.0580 +50161TIP3 H262091 3.703 10.462 21.038 -0.6693 -0.3182 0.1622 +50162TIP3 OH262092 2.692 0.785 20.178 0.2867 -0.1881 -0.2713 +50162TIP3 H162093 2.783 0.791 20.148 0.6397 -2.9318 -0.0985 +50162TIP3 H262094 2.644 0.752 20.101 -0.0657 -0.9737 0.2688 +50163TIP3 OH262095 1.379 6.216 3.487 -0.5946 0.2169 -0.1613 +50163TIP3 H162096 1.323 6.142 3.465 -1.1099 0.2960 0.8075 +50163TIP3 H262097 1.332 6.293 3.455 -0.3906 0.1846 -0.5461 +50164TIP3 OH262098 7.490 10.762 23.145 0.1527 0.4259 -0.0959 +50164TIP3 H162099 7.565 10.780 23.089 0.3299 1.1961 0.3759 +50164TIP3 H262100 7.455 10.679 23.112 0.5989 0.5708 -0.9669 +50165TIP3 OH262101 4.608 5.852 4.111 0.0105 -0.1044 -0.6318 +50165TIP3 H162102 4.547 5.805 4.054 -0.4636 2.0394 -1.9671 +50165TIP3 H262103 4.560 5.861 4.194 0.0416 -1.7322 -0.3925 +50166TIP3 OH262104 10.555 5.346 22.997 -0.5223 0.4031 -0.5472 +50166TIP3 H162105 10.544 5.434 22.961 -0.6693 1.5465 2.0788 +50166TIP3 H262106 10.619 5.357 23.067 -2.0307 -1.1639 1.1773 +50167TIP3 OH262107 6.841 6.741 2.218 0.4765 0.2507 0.4214 +50167TIP3 H162108 6.912 6.700 2.267 1.1326 -0.1344 -0.7834 +50167TIP3 H262109 6.771 6.675 2.218 0.2491 0.4885 1.3154 +50168TIP3 OH262110 9.793 2.080 22.379 -0.0522 -0.2985 0.2413 +50168TIP3 H162111 9.840 2.155 22.414 -0.6590 -0.3273 1.1368 +50168TIP3 H262112 9.747 2.114 22.302 0.4381 0.0101 0.0785 +50169TIP3 OH262113 7.965 8.638 20.863 -0.2520 -0.1458 0.3812 +50169TIP3 H162114 7.931 8.549 20.867 1.5180 -0.8234 1.3337 +50169TIP3 H262115 8.060 8.628 20.868 -0.0456 1.8457 1.4876 +50170TIP3 OH262116 8.013 9.762 3.700 0.5087 -0.3689 0.1908 +50170TIP3 H162117 7.961 9.759 3.781 3.2872 0.0871 2.1462 +50170TIP3 H262118 8.016 9.855 3.677 1.7468 -0.1787 1.0415 +50171TIP3 OH262119 0.613 3.712 3.254 -0.0034 -0.5324 -1.2325 +50171TIP3 H162120 0.578 3.732 3.340 1.7102 0.0700 -0.6357 +50171TIP3 H262121 0.639 3.620 3.259 -1.3579 -0.9623 -1.6562 +50172TIP3 OH262122 5.822 7.044 22.996 -0.0566 -0.0512 0.1485 +50172TIP3 H162123 5.903 7.092 22.983 -0.0958 0.4753 1.6581 +50172TIP3 H262124 5.827 6.971 22.935 1.4258 0.1363 0.0209 +50173TIP3 OH262125 1.050 7.099 21.599 1.1212 0.0243 -0.4799 +50173TIP3 H162126 0.984 7.042 21.559 2.9150 -1.3415 -1.6458 +50173TIP3 H262127 1.005 7.182 21.613 -0.9058 -0.9330 -0.9549 +50174TIP3 OH262128 7.265 2.200 21.422 0.2881 0.8013 -0.0383 +50174TIP3 H162129 7.225 2.123 21.462 -0.1858 1.3647 0.5860 +50174TIP3 H262130 7.356 2.197 21.450 1.0746 -1.1454 -2.4230 +50175TIP3 OH262131 11.677 3.946 22.296 -0.3981 0.6403 -0.3911 +50175TIP3 H162132 11.726 4.011 22.346 1.7561 -0.0013 -1.5022 +50175TIP3 H262133 11.673 3.982 22.207 -2.3576 0.8356 -0.2752 +50176TIP3 OH262134 5.822 5.363 2.951 1.1906 0.1296 1.2199 +50176TIP3 H162135 5.731 5.371 2.979 0.4545 -0.8396 -0.6763 +50176TIP3 H262136 5.844 5.448 2.913 0.2772 -0.3021 -0.3575 +50177TIP3 OH262137 4.712 11.583 -0.006 0.2168 -0.4037 -0.5416 +50177TIP3 H162138 4.789 11.627 -0.040 0.6707 -0.7004 0.0880 +50177TIP3 H262139 4.685 11.635 0.070 -1.3824 0.8314 -1.8818 +50178TIP3 OH262140 4.095 7.868 1.219 0.5050 0.3614 -0.0916 +50178TIP3 H162141 4.020 7.840 1.167 1.8233 -1.1592 -1.3022 +50178TIP3 H262142 4.171 7.831 1.173 1.8686 0.3218 2.0381 +50179TIP3 OH262143 2.103 6.905 22.655 -0.8050 -0.1388 -0.8324 +50179TIP3 H162144 2.050 6.826 22.640 -0.3400 -0.7497 0.5730 +50179TIP3 H262145 2.191 6.881 22.627 -0.0885 -1.0516 1.8579 +50180TIP3 OH262146 10.142 0.611 20.843 -0.5419 -0.3520 0.5027 +50180TIP3 H162147 10.170 0.651 20.926 0.8006 0.5934 -0.3670 +50180TIP3 H262148 10.224 0.587 20.799 -1.2439 -1.1637 -0.4113 +50181TIP3 OH262149 8.156 7.597 22.883 0.3112 -0.0511 -0.2190 +50181TIP3 H162150 8.187 7.567 22.797 0.5896 0.9788 -0.4871 +50181TIP3 H262151 8.182 7.527 22.943 0.2970 -0.6842 -0.9383 +50182TIP3 OH262152 7.236 1.236 2.458 -0.0351 -0.4404 -0.3132 +50182TIP3 H162153 7.293 1.312 2.460 -1.5575 0.8123 3.2596 +50182TIP3 H262154 7.278 1.173 2.516 -1.1254 -0.3595 0.6063 +50183TIP3 OH262155 5.148 5.667 0.486 -0.0189 0.2565 0.0969 +50183TIP3 H162156 5.183 5.715 0.410 -2.1992 -1.2753 -2.0339 +50183TIP3 H262157 5.057 5.695 0.492 -0.9755 -2.4607 -0.3746 +50184TIP3 OH262158 8.758 8.324 22.566 0.4176 -0.1130 0.2167 +50184TIP3 H162159 8.788 8.355 22.651 -2.3185 1.7855 0.6586 +50184TIP3 H262160 8.818 8.363 22.503 -0.5954 3.1227 1.0469 +50185TIP3 OH262161 9.567 2.781 21.887 0.2368 -0.7575 0.4116 +50185TIP3 H162162 9.552 2.705 21.944 0.1217 -1.6359 -0.7720 +50185TIP3 H262163 9.661 2.780 21.869 -0.1163 -2.1192 -1.6171 +50186TIP3 OH262164 10.636 5.360 2.947 -0.6585 0.2943 -0.4966 +50186TIP3 H162165 10.552 5.405 2.952 -1.4951 -1.2771 0.0239 +50186TIP3 H262166 10.701 5.431 2.949 -1.9224 1.4830 0.3330 +50187TIP3 OH262167 10.912 1.948 2.130 0.2196 0.2129 0.4683 +50187TIP3 H162168 10.934 1.897 2.052 -1.3788 0.1263 0.0473 +50187TIP3 H262169 10.919 2.039 2.101 -1.9420 0.1949 -0.3081 +50188TIP3 OH262170 11.578 2.944 21.456 -0.6144 0.4269 -0.4642 +50188TIP3 H162171 11.616 2.863 21.491 -1.1749 0.0673 -0.6720 +50188TIP3 H262172 11.484 2.927 21.453 -0.6762 0.8394 -1.1515 +50189TIP3 OH262173 4.774 7.318 1.902 -0.0450 0.1488 -0.2452 +50189TIP3 H162174 4.776 7.244 1.963 0.9737 0.4687 0.1331 +50189TIP3 H262175 4.805 7.281 1.820 1.2978 0.3295 0.1634 +50190TIP3 OH262176 6.327 6.461 3.381 -0.2757 0.4055 -0.5622 +50190TIP3 H162177 6.360 6.440 3.294 -0.2358 -0.6350 -0.3150 +50190TIP3 H262178 6.355 6.387 3.435 0.5608 1.4949 0.5590 +50191TIP3 OH262179 0.925 6.372 19.588 0.1657 -0.0748 -0.7446 +50191TIP3 H162180 0.949 6.417 19.507 -0.4297 1.0689 -0.2979 +50191TIP3 H262181 0.923 6.440 19.654 3.6477 -1.4152 0.9525 +50192TIP3 OH262182 11.463 1.483 20.360 -0.1368 -0.5759 0.4515 +50192TIP3 H162183 11.448 1.448 20.273 -1.2519 -0.5973 0.6438 +50192TIP3 H262184 11.558 1.480 20.371 -0.1238 -3.5542 0.4525 +50193TIP3 OH262185 10.041 8.480 22.499 -0.4641 0.7694 -0.0052 +50193TIP3 H162186 9.969 8.462 22.440 -0.4835 -3.2028 0.9533 +50193TIP3 H262187 10.120 8.470 22.445 -0.5457 0.1482 -0.0121 +50194TIP3 OH262188 4.022 5.615 20.400 0.5878 0.5714 0.9528 +50194TIP3 H162189 3.957 5.582 20.462 0.0503 1.2474 0.7522 +50194TIP3 H262190 4.084 5.665 20.453 0.3965 0.7460 1.0117 +50195TIP3 OH262191 1.050 5.764 21.828 0.1694 -0.4467 1.0681 +50195TIP3 H162192 1.036 5.767 21.922 -0.0169 -1.5087 1.0904 +50195TIP3 H262193 1.143 5.743 21.818 0.1185 -0.6579 1.0256 +50196TIP3 OH262194 4.843 7.070 20.184 0.0642 0.2041 -0.3043 +50196TIP3 H162195 4.838 6.977 20.162 -1.2315 0.1948 -0.0886 +50196TIP3 H262196 4.897 7.074 20.262 -2.0282 -0.6993 1.2822 +50197TIP3 OH262197 6.179 0.659 21.918 -0.2098 -0.0349 -0.3546 +50197TIP3 H162198 6.183 0.565 21.932 -1.7493 -0.0920 -0.1536 +50197TIP3 H262199 6.248 0.677 21.854 -0.3131 -1.3923 -0.8653 +50198TIP3 OH262200 8.809 8.927 2.415 -0.3940 -0.3020 0.2415 +50198TIP3 H162201 8.879 8.941 2.480 -0.1403 0.8702 -0.2594 +50198TIP3 H262202 8.750 9.002 2.427 0.9453 1.3470 -2.4707 +50199TIP3 OH262203 11.328 5.247 1.728 0.0805 -0.1824 -0.7202 +50199TIP3 H162204 11.248 5.274 1.773 0.2641 -0.8833 0.0479 +50199TIP3 H262205 11.303 5.171 1.676 0.2335 -0.3678 -0.5246 +50200TIP3 OH262206 7.128 9.037 22.318 0.1716 0.3595 -0.0344 +50200TIP3 H162207 7.165 9.034 22.230 0.1990 1.5354 -0.0829 +50200TIP3 H262208 7.200 9.009 22.375 0.0324 -0.7899 -0.4052 +50201TIP3 OH262209 8.012 6.838 0.023 -0.0006 -0.4415 0.8168 +50201TIP3 H162210 8.004 6.932 0.007 0.5035 -0.4594 0.4574 +50201TIP3 H262211 8.056 6.831 0.108 1.9598 -0.3434 -0.1594 +50202TIP3 OH262212 5.263 9.072 0.016 0.5165 0.4807 0.1312 +50202TIP3 H162213 5.260 9.003 0.083 -0.7060 0.4142 0.0264 +50202TIP3 H262214 5.175 9.074 -0.020 1.0030 0.9457 -1.0646 +50203TIP3 OH262215 0.372 3.474 20.147 -0.2356 0.4180 0.9692 +50203TIP3 H162216 0.454 3.434 20.175 -0.6647 -0.1016 1.5160 +50203TIP3 H262217 0.332 3.508 20.227 -1.0188 -0.2310 0.8775 +50204TIP3 OH262218 10.881 7.477 4.295 -0.0964 -0.0863 0.5656 +50204TIP3 H162219 10.812 7.430 4.342 -0.7880 1.4199 1.1251 +50204TIP3 H262220 10.946 7.497 4.362 0.5862 -0.9131 0.1715 +50205TIP3 OH262221 7.756 6.365 19.393 0.4771 0.3071 -0.5246 +50205TIP3 H162222 7.774 6.455 19.364 0.8786 0.4601 0.1814 +50205TIP3 H262223 7.673 6.371 19.440 1.0800 0.5353 0.5325 +50206TIP3 OH262224 10.354 11.616 23.262 -0.0382 -0.4986 0.3027 +50206TIP3 H162225 10.417 11.687 23.247 -1.1584 0.6107 0.6838 +50206TIP3 H262226 10.401 11.552 23.315 1.3952 -0.6586 -1.0895 +50207TIP3 OH262227 6.112 10.432 19.770 0.4822 -0.2200 0.7010 +50207TIP3 H162228 6.028 10.445 19.814 -0.2482 -1.5159 -0.2624 +50207TIP3 H262229 6.104 10.348 19.726 1.7765 0.2857 -0.5957 +50208TIP3 OH262230 1.696 3.562 0.461 -0.0714 -0.2190 0.1564 +50208TIP3 H162231 1.616 3.563 0.409 -0.1170 -2.2004 0.0923 +50208TIP3 H262232 1.670 3.524 0.546 0.3647 1.2492 0.9810 +50209TIP3 OH262233 3.520 7.081 0.139 0.1494 -0.0679 -0.3144 +50209TIP3 H162234 3.601 7.099 0.187 1.0511 -2.1319 -0.9458 +50209TIP3 H262235 3.480 7.009 0.186 -2.5225 2.2140 1.2365 +50210TIP3 OH262236 1.091 0.704 22.643 0.3709 -0.2189 -0.1318 +50210TIP3 H162237 1.158 0.772 22.647 0.5472 -0.4163 0.3867 +50210TIP3 H262238 1.137 0.624 22.669 0.2621 -0.6129 -1.1043 +50211TIP3 OH262239 10.789 10.778 0.510 -0.0392 -0.2056 -0.2553 +50211TIP3 H162240 10.833 10.729 0.441 0.4923 -0.1486 0.0385 +50211TIP3 H262241 10.832 10.864 0.511 -1.2548 0.4376 -1.0613 +50212TIP3 OH262242 1.535 1.305 22.773 -0.0671 -0.4047 -0.8535 +50212TIP3 H162243 1.503 1.372 22.834 0.2735 -0.2577 -0.8351 +50212TIP3 H262244 1.544 1.350 22.689 0.6957 -0.2763 -0.7166 +50213TIP3 OH262245 11.471 5.317 22.477 0.3698 -0.1501 0.3021 +50213TIP3 H162246 11.508 5.320 22.389 -0.3985 -0.8864 -0.0658 +50213TIP3 H262247 11.423 5.234 22.479 2.2926 -1.3109 2.2008 +50214TIP3 OH262248 3.087 7.765 23.486 0.8046 -0.2137 0.0640 +50214TIP3 H162249 3.037 7.835 23.443 0.9811 0.4375 0.8959 +50214TIP3 H262250 3.137 7.725 23.415 -1.1423 -1.1166 -0.8641 +50215TIP3 OH262251 4.616 7.518 20.057 -0.4611 -0.3154 0.3653 +50215TIP3 H162252 4.696 7.473 20.084 -0.5247 -0.4974 0.2539 +50215TIP3 H262253 4.627 7.532 19.963 -0.6243 -0.4810 0.3191 +50216TIP3 OH262254 0.188 6.877 1.515 0.1247 0.0367 0.2802 +50216TIP3 H162255 0.237 6.862 1.596 -1.7965 -1.3347 1.2874 +50216TIP3 H262256 0.108 6.923 1.544 -1.4347 -2.0283 -0.4998 +50217TIP3 OH262257 5.497 2.873 22.776 -0.0580 -0.2164 -0.5481 +50217TIP3 H162258 5.568 2.867 22.713 0.8449 -0.0924 0.4323 +50217TIP3 H262259 5.423 2.830 22.733 0.2321 0.7505 -2.0767 +50218TIP3 OH262260 9.644 5.228 20.445 -0.2775 0.4589 -0.1446 +50218TIP3 H162261 9.677 5.139 20.458 -0.3718 0.0852 -2.1592 +50218TIP3 H262262 9.549 5.220 20.449 -0.2620 0.7356 1.0712 +50219TIP3 OH262263 2.854 11.296 2.931 -0.2811 0.4498 -0.5193 +50219TIP3 H162264 2.800 11.323 2.857 -1.1274 0.8361 0.2178 +50219TIP3 H262265 2.799 11.312 3.008 1.0360 1.2944 0.2975 +50220TIP3 OH262266 8.296 1.048 2.997 0.3170 0.3279 0.2667 +50220TIP3 H162267 8.365 1.039 3.064 -1.5350 0.4865 2.2953 +50220TIP3 H262268 8.304 1.138 2.967 2.0545 -0.1254 -0.8426 +50221TIP3 OH262269 7.849 9.996 1.052 0.0117 -0.9829 0.4555 +50221TIP3 H162270 7.769 10.045 1.030 0.7146 0.0843 0.2088 +50221TIP3 H262271 7.844 9.917 0.997 -0.2678 -0.3171 -0.5043 +50222TIP3 OH262272 5.633 4.155 20.160 -0.0384 0.2858 -0.1793 +50222TIP3 H162273 5.648 4.149 20.254 -0.9270 0.7350 0.0033 +50222TIP3 H262274 5.598 4.243 20.147 -0.5964 -0.0234 -0.8301 +50223TIP3 OH262275 2.433 6.302 19.359 0.3325 0.2763 0.0632 +50223TIP3 H162276 2.373 6.339 19.424 -0.4966 -2.2908 0.8716 +50223TIP3 H262277 2.430 6.365 19.286 0.4975 2.7156 2.0071 +50224TIP3 OH262278 8.267 9.080 0.778 -0.6349 -0.2116 -0.4383 +50224TIP3 H162279 8.179 9.117 0.787 0.4886 2.3401 0.9930 +50224TIP3 H262280 8.299 9.072 0.867 -0.2655 -3.5722 -0.7573 +50225TIP3 OH262281 3.476 2.311 21.812 0.0264 0.3909 0.2366 +50225TIP3 H162282 3.545 2.376 21.794 0.2691 0.0584 -0.0453 +50225TIP3 H262283 3.405 2.362 21.851 -0.6203 1.2116 -1.8331 +50226TIP3 OH262284 8.991 3.407 22.233 -0.2607 0.7823 0.1490 +50226TIP3 H162285 8.906 3.412 22.276 0.4629 -0.0373 1.7408 +50226TIP3 H262286 8.984 3.333 22.174 -0.1918 -0.2645 1.4158 +50227TIP3 OH262287 2.902 1.995 19.071 0.0478 -0.2538 0.3535 +50227TIP3 H162288 2.844 1.929 19.034 -0.7327 -0.1290 1.3119 +50227TIP3 H262289 2.852 2.076 19.067 1.2032 0.4479 -1.3323 +50228TIP3 OH262290 6.801 7.951 19.613 0.2690 0.5178 -0.1342 +50228TIP3 H162291 6.795 7.860 19.642 2.6753 0.2592 -0.2771 +50228TIP3 H262292 6.754 7.952 19.529 1.8964 -1.0909 -1.1329 +50229TIP3 OH262293 9.150 0.836 0.992 0.6876 0.1833 0.7037 +50229TIP3 H162294 9.143 0.868 0.902 1.1228 -1.1975 0.1386 +50229TIP3 H262295 9.239 0.800 0.998 -0.3362 -2.5883 0.6401 +50230TIP3 OH262296 6.004 5.112 0.941 -0.2389 -0.3129 0.2321 +50230TIP3 H162297 6.003 5.075 0.852 2.3285 -2.4510 0.9797 +50230TIP3 H262298 5.963 5.198 0.931 -0.1669 -0.5150 -2.9907 +50231TIP3 OH262299 6.926 0.649 22.753 0.2338 0.1719 -0.1969 +50231TIP3 H162300 7.008 0.655 22.704 -0.3877 1.0848 -1.1686 +50231TIP3 H262301 6.914 0.737 22.790 -0.8817 0.4007 -1.0503 +50232TIP3 OH262302 4.723 3.949 0.884 0.0959 0.2258 0.1608 +50232TIP3 H162303 4.791 3.994 0.933 -1.0252 1.8871 0.2798 +50232TIP3 H262304 4.644 4.002 0.899 -1.1670 -1.4972 -0.1581 +50233TIP3 OH262305 4.966 10.654 20.434 -0.1847 -0.0033 0.0491 +50233TIP3 H162306 4.881 10.651 20.391 -0.1929 1.2403 -0.0602 +50233TIP3 H262307 5.030 10.650 20.362 -0.1683 0.2160 0.0508 +50234TIP3 OH262308 5.135 4.112 20.630 -0.4524 0.2374 -0.7977 +50234TIP3 H162309 5.121 4.072 20.544 -2.7685 1.3635 -1.0258 +50234TIP3 H262310 5.222 4.082 20.657 0.1128 -0.5831 -3.2825 +50235TIP3 OH262311 6.069 5.803 20.137 0.0178 0.3876 -0.3204 +50235TIP3 H162312 6.013 5.735 20.174 0.1917 -0.7613 -2.0887 +50235TIP3 H262313 6.008 5.862 20.093 0.0903 -0.4182 -1.5447 +50236TIP3 OH262314 5.959 5.825 22.343 -0.0064 0.2601 -0.1221 +50236TIP3 H162315 5.946 5.784 22.257 -0.8414 -0.2430 0.2286 +50236TIP3 H262316 6.053 5.817 22.359 0.0975 -0.0110 -0.8121 +50237TIP3 OH262317 2.315 10.593 2.165 0.2461 0.0090 0.1694 +50237TIP3 H162318 2.380 10.649 2.208 -1.3550 1.0695 1.3043 +50237TIP3 H262319 2.231 10.633 2.186 -0.7773 -0.9931 -1.7306 +50238TIP3 OH262320 4.176 10.030 20.051 -0.4231 -0.0423 0.1461 +50238TIP3 H162321 4.194 10.075 19.969 -1.4631 -1.1591 -0.7246 +50238TIP3 H262322 4.259 9.985 20.072 0.0119 0.6847 0.0133 +50239TIP3 OH262323 7.112 0.254 -0.009 0.0521 -0.1202 -0.6183 +50239TIP3 H162324 7.052 0.189 -0.045 -0.2611 -0.5392 0.6155 +50239TIP3 H262325 7.082 0.268 0.081 -0.7284 2.7594 -1.2378 +50240TIP3 OH262326 11.403 3.484 23.341 -0.5974 0.3253 -0.0840 +50240TIP3 H162327 11.331 3.543 23.318 0.7291 1.7916 -0.6913 +50240TIP3 H262328 11.479 3.542 23.349 0.7641 -1.3111 -0.6510 +50241TIP3 OH262329 1.796 2.121 1.196 -0.3158 0.2520 0.3726 +50241TIP3 H162330 1.786 2.215 1.210 -2.5329 0.1263 0.0092 +50241TIP3 H262331 1.713 2.094 1.156 0.6268 -1.7053 -0.3908 +50242TIP3 OH262332 0.203 4.936 0.106 0.5787 0.5659 -0.3999 +50242TIP3 H162333 0.170 4.881 0.035 3.7314 1.0127 -2.4330 +50242TIP3 H262334 0.250 4.875 0.163 2.7074 0.7936 -1.7895 +50243TIP3 OH262335 1.081 8.551 19.372 -0.3831 -0.1264 -0.5159 +50243TIP3 H162336 1.010 8.495 19.401 0.4717 -0.8115 0.3455 +50243TIP3 H262337 1.132 8.496 19.312 0.8638 -0.5836 0.8782 +50244TIP3 OH262338 1.130 7.202 3.547 -0.2619 0.3238 0.1949 +50244TIP3 H162339 1.076 7.162 3.615 0.3128 0.0629 0.5049 +50244TIP3 H262340 1.134 7.136 3.478 0.4284 -0.0454 0.5735 +50245TIP3 OH262341 1.294 7.757 23.244 -0.3164 0.4862 0.1978 +50245TIP3 H162342 1.369 7.699 23.226 -0.7382 -0.0970 0.2801 +50245TIP3 H262343 1.313 7.794 23.330 0.6471 1.5901 -0.4646 +50246TIP3 OH262344 0.936 4.579 0.734 -0.3249 -0.0606 -0.4767 +50246TIP3 H162345 0.967 4.492 0.758 0.5057 -0.6476 -3.3506 +50246TIP3 H262346 0.909 4.571 0.643 -1.7558 2.3418 -0.3494 +50247TIP3 OH262347 11.023 8.364 20.005 0.3265 -0.2390 -0.2973 +50247TIP3 H162348 11.014 8.397 19.916 0.3880 -0.1797 -0.2810 +50247TIP3 H262349 10.933 8.363 20.039 0.5595 2.9089 0.7697 +50248TIP3 OH262350 2.674 3.563 3.492 -0.4581 0.0892 0.3634 +50248TIP3 H162351 2.752 3.551 3.547 0.2553 -1.6633 -0.9341 +50248TIP3 H262352 2.705 3.546 3.403 -2.6905 -2.4864 -0.0323 +50249TIP3 OH262353 8.043 4.458 21.358 0.5015 -0.1623 0.2761 +50249TIP3 H162354 8.102 4.532 21.341 0.1888 0.0611 0.1615 +50249TIP3 H262355 8.006 4.475 21.444 1.2108 -0.7113 0.7017 +50250TIP3 OH262356 2.851 3.727 21.248 0.3598 -0.2772 0.4406 +50250TIP3 H162357 2.843 3.675 21.328 -0.7398 0.4563 0.8358 +50250TIP3 H262358 2.760 3.750 21.226 0.5820 -0.9426 -1.3431 +50251TIP3 OH262359 4.268 4.353 21.757 0.2137 -0.7386 -0.0180 +50251TIP3 H162360 4.317 4.334 21.837 -0.4945 -1.7439 0.1958 +50251TIP3 H262361 4.254 4.448 21.759 -1.6798 -0.9885 2.2054 +50252TIP3 OH262362 0.959 10.044 23.363 0.4204 0.1272 -0.7724 +50252TIP3 H162363 0.983 10.133 23.338 0.3938 0.4756 0.4022 +50252TIP3 H262364 0.951 10.047 23.458 -1.8413 -0.5570 -0.8783 +50253TIP3 OH262365 1.219 11.203 20.442 -0.5515 -0.2393 -0.1815 +50253TIP3 H162366 1.131 11.215 20.478 -0.2592 1.9431 -0.0413 +50253TIP3 H262367 1.272 11.179 20.518 -0.4585 1.6459 0.4053 +50254TIP3 OH262368 3.660 5.280 2.415 0.5316 -0.0863 0.0727 +50254TIP3 H162369 3.753 5.264 2.399 0.8580 0.8371 0.9034 +50254TIP3 H262370 3.646 5.254 2.506 0.2396 0.7694 0.2848 +50255TIP3 OH262371 6.824 9.012 0.849 0.1043 -0.4222 0.5926 +50255TIP3 H162372 6.822 8.947 0.780 0.9465 -0.8875 0.9986 +50255TIP3 H262373 6.734 9.044 0.854 -0.6162 -2.3877 1.1675 +50256TIP3 OH262374 7.404 5.178 4.136 0.4730 -0.3394 0.0325 +50256TIP3 H162375 7.489 5.172 4.093 0.0528 -1.0918 -0.7397 +50256TIP3 H262376 7.379 5.087 4.152 0.4287 -0.0820 1.5316 +50257TIP3 OH262377 7.357 4.753 0.776 0.0863 0.3283 0.8704 +50257TIP3 H162378 7.424 4.820 0.760 -1.2008 1.9709 1.9220 +50257TIP3 H262379 7.274 4.802 0.773 -1.1310 -1.6941 -0.7658 +50258TIP3 OH262380 9.748 10.227 23.193 -0.0786 0.0557 0.1050 +50258TIP3 H162381 9.712 10.242 23.281 0.9367 1.6989 0.2773 +50258TIP3 H262382 9.728 10.306 23.144 -1.0968 -1.0438 -1.3675 +50259TIP3 OH262383 10.527 8.279 19.365 0.0015 0.0264 0.2417 +50259TIP3 H162384 10.540 8.374 19.362 0.6232 -0.0833 -1.0763 +50259TIP3 H262385 10.587 8.244 19.299 -0.7073 -1.2299 0.2258 +50260TIP3 OH262386 11.252 4.836 0.493 -0.2315 -0.4090 -0.3543 +50260TIP3 H162387 11.330 4.891 0.501 0.1681 -0.9286 -0.6412 +50260TIP3 H262388 11.237 4.829 0.398 -1.1079 0.3506 -0.2907 +50261TIP3 OH262389 9.010 1.441 22.736 -0.2161 0.1128 0.1397 +50261TIP3 H162390 8.937 1.432 22.675 1.6515 -1.7229 -2.0263 +50261TIP3 H262391 8.983 1.392 22.813 -1.4087 -0.2670 -0.4954 +50262TIP3 OH262392 8.834 7.956 1.413 -0.1943 0.0017 -0.1383 +50262TIP3 H162393 8.879 7.893 1.356 -0.9056 0.3527 -1.1212 +50262TIP3 H262394 8.899 7.979 1.479 -0.0881 -2.2177 0.6308 +50263TIP3 OH262395 7.487 10.696 0.099 -0.1444 -0.0556 -0.2073 +50263TIP3 H162396 7.526 10.774 0.060 -1.7277 1.1686 0.5138 +50263TIP3 H262397 7.457 10.726 0.185 -1.6528 -1.1989 -0.3020 +50264TIP3 OH262398 3.230 11.258 21.936 -0.1144 -0.0214 -0.3649 +50264TIP3 H162399 3.228 11.354 21.943 0.0749 0.2068 -2.6965 +50264TIP3 H262400 3.223 11.241 21.842 -0.4925 -2.3267 0.0289 +50265TIP3 OH262401 9.143 10.513 3.032 0.2133 -0.2611 0.0025 +50265TIP3 H162402 9.210 10.467 3.083 -0.1664 1.0585 1.8114 +50265TIP3 H262403 9.060 10.477 3.064 0.0089 -0.4360 -0.7253 +50266TIP3 OH262404 4.690 2.678 23.076 0.1034 -0.7707 0.2220 +50266TIP3 H162405 4.745 2.649 23.004 -0.9089 -1.1157 -0.4423 +50266TIP3 H262406 4.600 2.659 23.047 -0.4528 0.9396 0.7310 +50267TIP3 OH262407 9.548 0.337 2.893 -0.4415 -0.3682 0.1221 +50267TIP3 H162408 9.611 0.388 2.944 -0.3470 -0.2754 -0.0858 +50267TIP3 H262409 9.567 0.246 2.916 -0.4096 -0.3260 0.2634 +50268TIP3 OH262410 4.519 4.371 1.629 -0.0389 0.9181 0.1108 +50268TIP3 H162411 4.517 4.284 1.589 1.8837 0.1808 1.4737 +50268TIP3 H262412 4.484 4.429 1.562 -0.2782 -0.7512 -1.2702 +50269TIP3 OH262413 2.018 10.669 22.805 -0.3195 -0.1162 0.7458 +50269TIP3 H162414 2.082 10.713 22.749 -1.1100 1.0819 0.7364 +50269TIP3 H262415 2.017 10.578 22.773 0.6554 0.0735 0.1195 +50270TIP3 OH262416 10.305 10.080 2.236 0.9983 -0.4728 0.3116 +50270TIP3 H162417 10.265 10.146 2.292 -0.0877 -1.6441 0.9540 +50270TIP3 H262418 10.329 10.128 2.157 0.3160 0.7058 0.7878 +50271TIP3 OH262419 9.111 4.010 3.120 0.0634 -0.7009 -0.9845 +50271TIP3 H162420 9.134 3.947 3.051 -0.5855 0.3606 -2.2146 +50271TIP3 H262421 9.016 4.018 3.113 0.0514 -0.1885 -0.2935 +50272TIP3 OH262422 5.938 8.702 2.975 0.6840 0.4436 0.9600 +50272TIP3 H162423 5.858 8.755 2.971 1.4521 1.8009 2.5432 +50272TIP3 H262424 5.911 8.616 2.944 -0.7845 1.5337 -1.0547 +50273TIP3 OH262425 8.479 0.662 22.991 -0.1425 -0.3159 0.0079 +50273TIP3 H162426 8.503 0.654 23.083 1.5984 -0.4362 -0.4219 +50273TIP3 H262427 8.510 0.581 22.951 0.5135 0.3751 -0.9355 +50274TIP3 OH262428 8.126 4.709 20.784 0.2269 -0.0465 0.1616 +50274TIP3 H162429 8.166 4.637 20.736 0.4759 -0.3092 0.7566 +50274TIP3 H262430 8.196 4.774 20.791 -0.0735 0.3778 -0.6061 +50275TIP3 OH262431 5.746 4.725 22.972 -0.1184 -0.8144 0.1147 +50275TIP3 H162432 5.673 4.679 23.013 -1.8653 0.5842 -1.2474 +50275TIP3 H262433 5.727 4.722 22.879 0.5862 1.1344 -0.1498 +50276TIP3 OH262434 3.717 0.252 1.571 -0.8258 0.0880 0.1440 +50276TIP3 H162435 3.696 0.331 1.522 -1.1393 0.2079 0.4614 +50276TIP3 H262436 3.761 0.195 1.508 0.2255 0.8728 0.1469 +50277TIP3 OH262437 11.101 3.527 1.639 -0.7642 -0.9474 0.6334 +50277TIP3 H162438 11.148 3.468 1.580 -0.5405 -1.5886 1.4466 +50277TIP3 H262439 11.113 3.614 1.600 1.5062 -1.0097 1.0660 +50278TIP3 OH262440 9.818 5.601 10.056 0.2657 0.1185 0.2069 +50278TIP3 H162441 9.841 5.631 10.143 -0.3462 0.4341 0.2625 +50278TIP3 H262442 9.778 5.677 10.014 1.1216 0.1631 -0.5750 +50279TIP3 OH262443 10.510 8.926 2.625 -0.2063 0.2829 -0.2993 +50279TIP3 H162444 10.438 8.864 2.614 0.0025 0.1363 -0.8759 +50279TIP3 H262445 10.490 8.971 2.707 -0.6238 -0.1928 -0.1319 +50280TIP3 OH262446 8.380 3.921 0.788 0.1006 0.3147 -0.5847 +50280TIP3 H162447 8.426 3.981 0.846 -0.8200 1.3815 -0.9141 +50280TIP3 H262448 8.306 3.889 0.839 0.2127 -0.0101 -0.6269 +50281TIP3 OH262449 7.490 9.185 22.225 0.7168 0.6182 -0.3323 +50281TIP3 H162450 7.456 9.183 22.136 0.9121 0.4057 -0.4037 +50281TIP3 H262451 7.534 9.100 22.236 1.1215 0.8414 -0.2047 +50282TIP3 OH262452 3.064 5.123 20.429 0.4602 -0.8034 -0.4975 +50282TIP3 H162453 3.008 5.200 20.418 0.2055 -0.3919 2.5516 +50282TIP3 H262454 3.007 5.049 20.409 -0.7468 -0.3245 0.9530 +50283TIP3 OH262455 1.124 2.602 0.157 0.1507 0.7767 -0.3310 +50283TIP3 H162456 1.048 2.658 0.170 1.4326 2.4480 0.3104 +50283TIP3 H262457 1.195 2.647 0.202 1.7863 -0.1794 -1.8374 +50284TIP3 OH262458 6.032 7.013 0.932 -0.1975 -0.2799 0.2207 +50284TIP3 H162459 5.949 6.985 0.891 -0.2841 0.6411 -0.2628 +50284TIP3 H262460 6.018 7.106 0.952 0.2380 -0.4585 1.3964 +50285TIP3 OH262461 7.065 5.190 21.108 0.0726 -0.1239 -0.5426 +50285TIP3 H162462 6.977 5.186 21.147 0.8010 2.0087 1.5712 +50285TIP3 H262463 7.099 5.101 21.115 -0.9288 -0.4195 1.1460 +50286TIP3 OH262464 0.715 5.592 21.092 0.4984 -0.2353 0.0916 +50286TIP3 H162465 0.660 5.520 21.062 -2.0513 1.5578 0.1175 +50286TIP3 H262466 0.721 5.580 21.187 0.0311 -0.3712 0.1041 +50287TIP3 OH262467 11.035 10.516 23.494 -0.8265 0.1333 0.3674 +50287TIP3 H162468 10.973 10.444 23.503 -0.4552 -0.5448 -1.8712 +50287TIP3 H262469 11.115 10.484 23.536 -1.0975 -0.2104 0.6221 +50288TIP3 OH262470 8.034 6.580 23.481 -0.2333 0.3288 -0.2014 +50288TIP3 H162471 8.054 6.666 23.519 -2.2075 0.8284 -0.2111 +50288TIP3 H262472 8.031 6.595 23.387 0.5660 -0.0181 -0.2885 +50289TIP3 OH262473 7.020 7.591 0.578 0.5830 0.8320 0.0031 +50289TIP3 H162474 6.943 7.647 0.566 -1.2067 -1.6628 -0.8920 +50289TIP3 H262475 7.014 7.561 0.669 0.8328 1.0528 0.0962 +50290TIP3 OH262476 5.635 7.940 20.992 0.3499 -0.8816 -0.0324 +50290TIP3 H162477 5.707 8.002 20.978 -1.5308 1.4346 -0.1119 +50290TIP3 H262478 5.595 7.930 20.905 1.2522 -3.1640 -0.2614 +50291TIP3 OH262479 11.349 5.155 20.311 0.2927 0.0553 0.4666 +50291TIP3 H162480 11.403 5.143 20.389 -0.0715 0.9620 0.8760 +50291TIP3 H262481 11.330 5.249 20.310 1.4368 0.3053 -1.4816 +50292TIP3 OH262482 2.085 4.177 4.151 0.2735 0.3488 0.2148 +50292TIP3 H162483 2.103 4.260 4.107 -1.3361 0.1421 -0.9099 +50292TIP3 H262484 2.003 4.193 4.199 0.1410 -0.4879 0.2789 +50293TIP3 OH262485 1.709 2.856 23.228 0.2949 -0.3742 -0.2934 +50293TIP3 H162486 1.633 2.912 23.244 -0.0788 -1.4499 2.1391 +50293TIP3 H262487 1.784 2.908 23.255 0.2446 0.0042 -0.8746 +50294TIP3 OH262488 6.032 2.540 21.533 0.2364 -0.0399 -0.2987 +50294TIP3 H162489 5.974 2.568 21.463 1.9708 2.0818 -1.0085 +50294TIP3 H262490 6.007 2.449 21.550 -2.2046 0.3105 -1.5822 +50295TIP3 OH262491 9.192 1.449 19.481 0.1692 -0.0164 -0.3959 +50295TIP3 H162492 9.276 1.403 19.471 0.8192 0.6837 1.4139 +50295TIP3 H262493 9.206 1.533 19.439 1.7836 1.6311 3.0199 +50296TIP3 OH262494 1.523 0.945 3.722 -0.0057 -0.3035 -0.4645 +50296TIP3 H162495 1.532 0.999 3.801 -1.1806 0.5043 -0.8585 +50296TIP3 H262496 1.502 0.858 3.755 -2.1375 0.3658 0.1289 +50297TIP3 OH262497 5.011 9.012 2.008 -0.4375 -0.0260 0.1552 +50297TIP3 H162498 4.964 9.095 1.997 -2.3534 -1.0350 0.3220 +50297TIP3 H262499 5.089 9.036 2.057 -0.6943 1.7569 -0.2298 +50298TIP3 OH262500 4.112 1.757 19.606 -0.1270 0.1241 -0.4974 +50298TIP3 H162501 4.093 1.688 19.670 0.2247 -0.8009 -1.3793 +50298TIP3 H262502 4.072 1.835 19.644 -1.0399 -0.6750 0.2428 +50299TIP3 OH262503 11.052 11.657 3.645 -0.7728 0.1665 0.9386 +50299TIP3 H162504 11.131 11.677 3.595 -0.9307 0.3942 0.7811 +50299TIP3 H262505 11.021 11.741 3.678 -0.2669 -0.0582 2.0360 +50300TIP3 OH262506 9.282 6.749 22.848 -0.1611 -0.0755 0.1102 +50300TIP3 H162507 9.252 6.838 22.828 -2.2224 -0.7965 -0.2399 +50300TIP3 H262508 9.376 6.759 22.866 -0.4697 2.2542 0.7521 +50301TIP3 OH262509 2.940 10.479 0.063 -0.0359 0.2122 0.0174 +50301TIP3 H162510 2.971 10.471 0.153 -0.4789 -1.1027 0.0705 +50301TIP3 H262511 3.010 10.442 0.009 0.6460 1.8459 -0.2924 +50302TIP3 OH262512 4.583 7.608 21.217 0.0324 0.3457 -0.2601 +50302TIP3 H162513 4.618 7.526 21.252 -0.9753 -0.0704 -0.1813 +50302TIP3 H262514 4.598 7.601 21.122 0.1251 0.1525 -0.2330 +50303TIP3 OH262515 7.508 7.936 23.029 -0.4332 -0.6209 -0.2592 +50303TIP3 H162516 7.434 7.933 22.968 -0.2536 -1.4166 -0.4515 +50303TIP3 H262517 7.557 7.856 23.011 0.6439 0.0323 -0.3364 +50304TIP3 OH262518 7.365 11.649 21.113 0.3124 0.1760 0.5079 +50304TIP3 H162519 7.424 11.573 21.111 1.4654 1.0651 0.2283 +50304TIP3 H262520 7.277 11.610 21.105 0.7188 -1.2730 2.2595 +50305TIP3 OH262521 11.602 4.832 19.935 0.2294 0.0760 0.5226 +50305TIP3 H162522 11.519 4.868 19.966 0.9244 1.4244 0.8667 +50305TIP3 H262523 11.651 4.813 20.015 1.0218 1.1578 0.3138 +50306TIP3 OH262524 2.182 6.642 20.253 -0.5886 0.2783 1.0089 +50306TIP3 H162525 2.268 6.609 20.226 -1.1917 -0.5206 0.0420 +50306TIP3 H262526 2.189 6.737 20.244 -0.2966 0.1241 -0.5783 +50307TIP3 OH262527 8.825 3.198 2.949 0.4339 -0.8484 -0.0613 +50307TIP3 H162528 8.816 3.173 3.041 -1.1272 -1.2151 -0.2880 +50307TIP3 H262529 8.807 3.117 2.900 0.1952 -0.4113 -0.7139 +50308TIP3 OH262530 10.346 3.241 19.706 0.4677 0.8130 -0.2738 +50308TIP3 H162531 10.271 3.299 19.717 -0.0325 0.1377 -0.0388 +50308TIP3 H262532 10.316 3.156 19.738 1.5779 0.7084 0.5840 +50309TIP3 OH262533 0.706 5.287 23.415 -0.2444 0.1253 0.0671 +50309TIP3 H162534 0.705 5.274 23.510 0.8036 0.5545 0.1449 +50309TIP3 H262535 0.669 5.206 23.380 0.3546 -0.4849 0.8017 +50310TIP3 OH262536 5.014 10.969 21.876 -0.4879 0.4441 -0.1514 +50310TIP3 H162537 5.081 11.035 21.862 -0.1089 -0.0385 -0.6492 +50310TIP3 H262538 5.062 10.890 21.901 -0.7933 -0.1084 -1.2364 +50311TIP3 OH262539 11.098 6.154 20.101 0.0108 -0.3102 -0.0673 +50311TIP3 H162540 11.117 6.209 20.024 0.8649 0.6772 0.8188 +50311TIP3 H262541 11.168 6.175 20.163 -1.4641 0.0051 1.5690 +50312TIP3 OH262542 10.293 4.703 22.128 0.0445 -0.4829 0.0766 +50312TIP3 H162543 10.260 4.762 22.196 1.7015 -0.6117 1.0594 +50312TIP3 H262544 10.326 4.762 22.060 -0.6013 -0.3271 -0.1029 +50313TIP3 OH262545 9.355 0.061 19.270 -0.2973 -0.0970 -0.3375 +50313TIP3 H162546 9.410 0.006 19.216 0.9241 0.8908 -0.1447 +50313TIP3 H262547 9.345 0.013 19.352 -0.9025 -0.9091 -0.8766 +50314TIP3 OH262548 10.926 10.323 21.650 0.8390 -0.5175 0.2262 +50314TIP3 H162549 10.960 10.235 21.635 2.1289 -0.4293 2.2753 +50314TIP3 H262550 10.841 10.309 21.692 0.3147 -0.7405 -0.8657 +50315TIP3 OH262551 10.989 6.848 2.470 -0.1091 -0.4573 0.8993 +50315TIP3 H162552 11.067 6.823 2.420 1.2842 1.3848 2.0374 +50315TIP3 H262553 10.973 6.774 2.528 -0.3173 -1.6006 -0.5432 +50316TIP3 OH262554 7.270 3.716 0.054 0.9231 0.3771 -0.3138 +50316TIP3 H162555 7.177 3.694 0.049 0.9459 -0.0583 0.9160 +50316TIP3 H262556 7.312 3.636 0.084 1.6628 0.6675 -0.5538 +50317TIP3 OH262557 0.727 1.375 19.890 -0.4030 0.3749 -0.2490 +50317TIP3 H162558 0.785 1.324 19.834 0.4496 -0.2991 1.2008 +50317TIP3 H262559 0.784 1.440 19.932 -1.0115 0.8339 -0.1109 +50318TIP3 OH262560 7.061 7.017 22.155 0.1380 0.3304 0.2749 +50318TIP3 H162561 7.068 7.112 22.150 2.0204 0.2367 0.4173 +50318TIP3 H262562 7.113 6.993 22.232 -0.5272 -0.7947 0.3950 +50319TIP3 OH262563 3.418 9.721 0.490 -0.0590 -0.0467 0.1442 +50319TIP3 H162564 3.490 9.658 0.488 -1.8438 -2.2159 0.2257 +50319TIP3 H262565 3.397 9.731 0.582 -0.4861 -0.2181 0.0697 +50320TIP3 OH262566 11.359 10.657 3.600 0.6274 0.8046 -0.1118 +50320TIP3 H162567 11.420 10.584 3.612 -0.6507 -0.3132 -0.0839 +50320TIP3 H262568 11.378 10.717 3.672 -0.1782 -0.8903 1.5951 +50321TIP3 OH262569 10.032 5.266 21.343 0.2180 0.2865 0.2238 +50321TIP3 H162570 9.972 5.310 21.403 -0.3926 0.1633 -0.2816 +50321TIP3 H262571 9.975 5.221 21.281 0.8026 1.6068 -1.3505 +50322TIP3 OH262572 11.541 5.375 0.099 0.1715 0.0549 -0.5576 +50322TIP3 H162573 11.515 5.467 0.104 1.4796 0.5216 -1.7620 +50322TIP3 H262574 11.593 5.369 0.019 2.3872 -1.1597 0.8904 +50323TIP3 OH262575 10.556 10.385 21.751 0.3641 -0.3994 -0.3354 +50323TIP3 H162576 10.461 10.378 21.760 0.3627 0.8411 0.8589 +50323TIP3 H262577 10.571 10.476 21.725 1.2917 -0.2263 0.7406 +50324TIP3 OH262578 5.448 3.877 1.703 -0.2379 0.1174 0.0586 +50324TIP3 H162579 5.516 3.809 1.693 0.9183 1.1571 0.5317 +50324TIP3 H262580 5.491 3.958 1.676 -0.8814 1.0126 1.5457 +50325TIP3 OH262581 10.495 4.297 2.195 -0.6548 0.0966 -0.1917 +50325TIP3 H162582 10.578 4.343 2.210 -1.1799 0.5983 1.4171 +50325TIP3 H262583 10.509 4.248 2.114 0.3060 2.2412 -1.4199 +50326TIP3 OH262584 1.781 7.130 0.846 -0.3150 0.7113 -0.6683 +50326TIP3 H162585 1.846 7.074 0.803 0.6604 -0.5107 2.1582 +50326TIP3 H262586 1.832 7.201 0.885 -0.2707 -0.9944 2.7685 +50327TIP3 OH262587 10.209 5.642 1.167 -0.3627 -0.6595 -0.8683 +50327TIP3 H162588 10.209 5.576 1.236 0.9689 -0.1891 -0.3824 +50327TIP3 H262589 10.117 5.666 1.156 -0.5095 0.5398 2.0287 +50328TIP3 OH262590 0.241 0.971 20.858 -0.2233 0.1319 -0.1679 +50328TIP3 H162591 0.261 0.904 20.792 0.7022 -0.9669 1.1523 +50328TIP3 H262592 0.194 0.923 20.926 0.5892 0.7805 0.8713 +50329TIP3 OH262593 2.275 3.021 19.240 0.3071 0.6397 0.3624 +50329TIP3 H162594 2.208 3.068 19.190 2.1859 1.9088 -1.1235 +50329TIP3 H262595 2.230 2.943 19.273 -1.1761 -0.2010 -3.1512 +50330TIP3 OH262596 3.328 5.642 21.981 0.6674 0.0776 -0.0324 +50330TIP3 H162597 3.331 5.549 21.960 1.9714 0.4885 -1.9626 +50330TIP3 H262598 3.368 5.648 22.068 1.3122 -1.0735 -0.2282 +50331TIP3 OH262599 5.433 3.667 0.143 -0.2510 0.2206 0.1601 +50331TIP3 H162600 5.453 3.602 0.076 0.2377 -2.1548 2.4487 +50331TIP3 H262601 5.519 3.699 0.171 -0.3580 -0.0371 0.7856 +50332TIP3 OH262602 9.791 10.429 0.766 0.3569 -0.3947 -0.0960 +50332TIP3 H162603 9.861 10.486 0.733 0.6235 -2.0027 -2.6507 +50332TIP3 H262604 9.711 10.468 0.731 0.2995 -0.2560 0.1932 +50333TIP3 OH262605 10.842 4.272 3.403 0.0899 -0.3953 -0.4803 +50333TIP3 H162606 10.899 4.212 3.450 -0.0440 0.5073 0.8910 +50333TIP3 H262607 10.757 4.228 3.402 -0.6199 0.6687 2.5950 +50334TIP3 OH262608 3.700 3.141 1.169 -0.2838 0.1557 0.0924 +50334TIP3 H162609 3.612 3.176 1.163 -1.2924 -1.9513 1.3055 +50334TIP3 H262610 3.718 3.135 1.263 0.7764 -0.2813 -0.1151 +50335TIP3 OH262611 8.516 5.385 22.223 -0.4315 -0.2182 -0.2678 +50335TIP3 H162612 8.541 5.302 22.263 -1.2279 -0.8295 -1.0071 +50335TIP3 H262613 8.508 5.446 22.297 2.0264 -0.2620 0.1238 +50336TIP3 OH262614 10.286 8.480 3.384 -0.3733 -0.3627 -0.4332 +50336TIP3 H162615 10.225 8.415 3.350 0.4269 -0.8347 -0.9909 +50336TIP3 H262616 10.230 8.544 3.429 -1.3467 -0.3767 -1.5758 +50337TIP3 OH262617 2.612 0.772 1.535 -0.3897 0.5497 -0.0233 +50337TIP3 H162618 2.531 0.823 1.535 -0.9411 -0.3104 -0.3727 +50337TIP3 H262619 2.651 0.789 1.449 -0.6464 0.2813 -0.1962 +50338TIP3 OH262620 4.924 7.313 21.481 -0.2522 -0.0682 -0.1546 +50338TIP3 H162621 4.974 7.385 21.520 -0.3619 0.8455 -1.6311 +50338TIP3 H262622 4.960 7.234 21.522 1.5411 0.6481 -0.2495 +50339TIP3 OH262623 3.719 3.664 19.196 -0.2507 -0.2359 0.1022 +50339TIP3 H162624 3.724 3.757 19.177 -1.4634 -0.5230 -2.0157 +50339TIP3 H262625 3.667 3.628 19.124 0.8306 -2.6596 0.4368 +50340TIP3 OH262626 5.445 6.710 19.747 0.2003 -0.6080 0.2840 +50340TIP3 H162627 5.535 6.741 19.757 -0.3398 0.6307 1.8132 +50340TIP3 H262628 5.420 6.736 19.658 1.5853 -1.6932 -0.4621 +50341TIP3 OH262629 10.610 9.396 19.954 0.2418 0.2859 0.0836 +50341TIP3 H162630 10.669 9.329 19.918 0.7543 0.4578 0.5885 +50341TIP3 H262631 10.595 9.456 19.882 -0.8315 -0.7677 -0.6144 +50342TIP3 OH262632 8.861 2.966 21.361 -0.1624 -0.3981 0.0973 +50342TIP3 H162633 8.936 2.908 21.349 0.4176 0.6253 -1.5086 +50342TIP3 H262634 8.898 3.055 21.358 -1.4801 0.1485 -1.4905 +50343TIP3 OH262635 3.296 5.487 23.438 0.2060 0.2711 -0.2234 +50343TIP3 H162636 3.266 5.572 23.404 -0.2279 0.7014 1.1554 +50343TIP3 H262637 3.218 5.431 23.433 0.0680 0.4101 0.2513 +50344TIP3 OH262638 8.641 10.615 0.002 -0.1257 0.1649 -0.1109 +50344TIP3 H162639 8.558 10.659 0.022 -0.2066 0.0992 -0.3012 +50344TIP3 H262640 8.640 10.536 0.057 -0.3008 0.0376 -0.2965 +50345TIP3 OH262641 4.698 2.243 21.594 0.4111 -0.2793 0.0141 +50345TIP3 H162642 4.716 2.260 21.687 -3.1653 -1.5303 1.0974 +50345TIP3 H262643 4.652 2.322 21.564 0.5871 -0.3284 -0.3905 +50346TIP3 OH262644 9.415 5.253 0.265 0.0497 0.2891 0.2502 +50346TIP3 H162645 9.408 5.244 0.170 -1.5749 -0.2634 0.3889 +50346TIP3 H262646 9.431 5.346 0.279 -1.0020 0.6011 -0.5230 +50347TIP3 OH262647 4.966 5.659 23.039 0.1366 0.8258 -0.3392 +50347TIP3 H162648 5.037 5.650 22.975 0.1628 0.8213 -0.3091 +50347TIP3 H262649 5.008 5.696 23.117 0.6612 -1.6568 0.6440 +50348TIP3 OH262650 4.518 6.222 4.675 0.6142 -0.2806 0.3459 +50348TIP3 H162651 4.428 6.245 4.698 0.1414 -0.9358 -0.7902 +50348TIP3 H262652 4.557 6.304 4.647 0.2195 -0.0842 0.3648 +50349TIP3 OH262653 1.104 9.415 21.230 0.5332 0.1074 0.6346 +50349TIP3 H162654 1.126 9.494 21.180 -0.2991 0.0341 0.1153 +50349TIP3 H262655 1.101 9.346 21.164 -0.9144 0.0681 0.6962 +50350TIP3 OH262656 7.150 7.522 1.098 0.6292 -0.4866 0.1790 +50350TIP3 H162657 7.217 7.500 1.033 0.0178 -0.7947 -0.3650 +50350TIP3 H262658 7.166 7.614 1.119 -0.0395 0.0595 -1.5080 +50351TIP3 OH262659 7.855 6.261 20.122 -0.0874 0.2234 -0.3986 +50351TIP3 H162660 7.783 6.269 20.060 0.5049 -1.3865 -1.3868 +50351TIP3 H262661 7.821 6.206 20.193 -0.3168 0.8153 -0.0508 +50352TIP3 OH262662 6.906 1.784 2.030 0.3623 -0.2366 0.0877 +50352TIP3 H162663 6.893 1.696 1.993 -0.1872 0.1758 -0.7341 +50352TIP3 H262664 6.997 1.804 2.010 -0.5486 1.0442 -3.5683 +50353TIP3 OH262665 7.083 4.062 2.633 0.0995 -0.0330 0.2978 +50353TIP3 H162666 7.084 3.981 2.684 0.3369 -0.5798 -0.5586 +50353TIP3 H262667 7.077 4.132 2.699 1.7769 -0.6538 1.1549 +50354TIP3 OH262668 7.008 7.895 0.983 -0.5705 0.1875 -0.0396 +50354TIP3 H162669 6.914 7.886 1.003 -0.5769 0.2643 -0.0342 +50354TIP3 H262670 7.015 7.981 0.943 -0.5362 0.0888 -0.2446 +50355TIP3 OH262671 7.948 1.119 1.950 -0.2959 0.0382 -0.9895 +50355TIP3 H162672 7.955 1.065 1.872 -0.0707 0.1627 -1.0552 +50355TIP3 H262673 7.894 1.194 1.923 -0.0860 0.1619 -1.0711 +50356TIP3 OH262674 2.999 10.907 3.489 0.0618 -0.1484 -0.0285 +50356TIP3 H162675 2.960 10.986 3.525 -0.5012 -0.2693 -0.3631 +50356TIP3 H262676 2.931 10.869 3.435 -0.1597 -1.5836 1.1801 +50357TIP3 OH262677 0.663 2.530 22.164 0.0993 -0.1800 -0.3459 +50357TIP3 H162678 0.585 2.579 22.137 -0.7071 -0.5757 1.1517 +50357TIP3 H262679 0.628 2.452 22.207 1.3285 -0.4258 0.2438 +50358TIP3 OH262680 2.773 11.287 22.712 0.0074 0.4606 0.0338 +50358TIP3 H162681 2.787 11.226 22.640 -1.0319 1.5288 -1.1350 +50358TIP3 H262682 2.860 11.300 22.750 0.2687 -1.5547 0.1907 +50359TIP3 OH262683 10.467 0.313 20.787 -0.2282 -0.4117 -0.3901 +50359TIP3 H162684 10.435 0.403 20.789 -0.4682 -0.5083 0.3864 +50359TIP3 H262685 10.458 0.282 20.878 0.0904 -1.1312 -0.5982 +50360TIP3 OH262686 11.153 4.033 20.829 0.1771 -0.1301 0.2981 +50360TIP3 H162687 11.121 4.102 20.887 -0.1224 -0.3037 0.3427 +50360TIP3 H262688 11.141 4.068 20.741 -0.4730 -0.3307 0.2996 +50361TIP3 OH262689 4.136 1.429 2.952 -0.2738 -0.8019 0.3280 +50361TIP3 H162690 4.087 1.430 3.034 1.1008 -1.0669 1.1942 +50361TIP3 H262691 4.138 1.521 2.925 1.1965 -0.3241 1.8528 +50362TIP3 OH262692 11.056 5.171 3.909 0.9236 -0.3327 0.3901 +50362TIP3 H162693 11.128 5.120 3.873 -0.5600 -2.2388 -0.0586 +50362TIP3 H262694 11.075 5.261 3.882 2.5642 -0.9251 -0.6221 +50363TIP3 OH262695 3.744 1.103 22.129 -0.4787 0.2733 -0.9648 +50363TIP3 H162696 3.769 1.046 22.201 -1.1642 1.7195 0.4860 +50363TIP3 H262697 3.822 1.108 22.074 0.8478 0.8955 0.8859 +50364TIP3 OH262698 7.669 7.011 2.253 0.6165 0.3449 -0.2438 +50364TIP3 H162699 7.712 7.097 2.259 0.7729 0.2392 0.2310 +50364TIP3 H262700 7.580 7.031 2.223 -0.2859 1.0105 2.5466 +50365TIP3 OH262701 7.203 9.985 21.810 0.4746 -0.1708 -0.2563 +50365TIP3 H162702 7.267 9.922 21.777 -0.3639 -0.8918 -0.5741 +50365TIP3 H262703 7.151 10.008 21.733 1.2343 1.5128 -0.3056 +50366TIP3 OH262704 1.310 3.664 22.224 0.0279 -0.0944 -0.1758 +50366TIP3 H162705 1.305 3.577 22.263 -0.0382 0.4848 1.1890 +50366TIP3 H262706 1.237 3.668 22.163 1.2665 -1.7178 -1.8946 +50367TIP3 OH262707 7.462 3.539 0.656 -0.1739 -0.0037 0.1180 +50367TIP3 H162708 7.411 3.503 0.728 -0.7482 1.1779 0.3267 +50367TIP3 H262709 7.532 3.590 0.698 1.3940 -1.8087 -0.1599 +50368TIP3 OH262710 2.862 7.225 22.826 -0.4577 -0.0825 -0.0300 +50368TIP3 H162711 2.887 7.288 22.894 -0.1461 -1.2782 1.0159 +50368TIP3 H262712 2.831 7.278 22.754 1.3685 1.3416 0.1540 +50369TIP3 OH262713 9.486 2.249 20.566 -0.7067 -0.1255 0.0768 +50369TIP3 H162714 9.491 2.178 20.501 1.6082 0.6214 -0.6318 +50369TIP3 H262715 9.393 2.273 20.567 -1.3926 -2.4773 -0.3740 +50370TIP3 OH262716 4.808 4.879 0.510 -0.2120 0.7014 0.3273 +50370TIP3 H162717 4.805 4.844 0.599 -0.3519 -0.3398 -0.0717 +50370TIP3 H262718 4.724 4.924 0.500 0.0554 1.3560 0.9188 +50371TIP3 OH262719 7.553 9.378 20.586 -0.1740 0.4878 -0.5227 +50371TIP3 H162720 7.464 9.407 20.566 -0.3502 -0.2978 -0.9132 +50371TIP3 H262721 7.568 9.406 20.676 -0.9917 0.2207 -0.2916 +50372TIP3 OH262722 4.948 11.629 0.327 -0.0357 0.6425 -0.2382 +50372TIP3 H162723 5.017 11.609 0.264 0.8561 1.2652 0.5166 +50372TIP3 H262724 4.994 11.667 0.402 -0.9751 -0.7165 1.0892 +50373TIP3 OH262725 4.594 10.051 1.497 0.8683 0.2134 -0.3257 +50373TIP3 H162726 4.506 10.081 1.520 0.6879 0.3176 -1.1205 +50373TIP3 H262727 4.609 9.976 1.554 -0.2072 -0.5316 -0.9801 +50374TIP3 OH262728 11.066 7.951 22.504 0.6518 -0.7377 -0.4825 +50374TIP3 H162729 11.130 7.883 22.489 2.1967 -0.0201 2.1992 +50374TIP3 H262730 11.114 8.033 22.492 -0.3246 -0.1432 -0.4974 +50375TIP3 OH262731 3.752 5.865 1.425 -0.5984 -0.0804 0.2189 +50375TIP3 H162732 3.814 5.805 1.467 -2.0358 -1.0554 1.0319 +50375TIP3 H262733 3.803 5.944 1.408 1.5515 -1.6946 -1.4968 +50376TIP3 OH262734 2.556 9.980 0.183 -0.2655 -0.5525 -0.2734 +50376TIP3 H162735 2.592 9.919 0.120 0.7548 -0.4946 0.2302 +50376TIP3 H262736 2.588 9.949 0.268 0.0337 0.5011 0.0214 +50377TIP3 OH262737 3.549 8.552 2.435 -0.1692 0.0669 -0.2385 +50377TIP3 H162738 3.534 8.646 2.434 -2.6601 -0.0220 4.2465 +50377TIP3 H262739 3.626 8.540 2.491 -0.7186 -0.5979 0.3948 +50378TIP3 OH262740 5.011 0.708 3.886 -0.0060 0.4963 0.0419 +50378TIP3 H162741 5.105 0.721 3.873 -0.1033 -0.4451 -1.8669 +50378TIP3 H262742 4.975 0.797 3.889 0.7331 0.8585 -1.0590 +50379TIP3 OH262743 -0.010 1.969 1.491 0.1566 0.1071 -0.9744 +50379TIP3 H162744 0.076 2.003 1.519 -0.5554 1.1788 0.0096 +50379TIP3 H262745 -0.005 1.875 1.509 1.2423 0.0902 -1.2570 +50380TIP3 OH262746 0.945 8.591 21.520 -0.2004 -0.6246 0.1608 +50380TIP3 H162747 0.984 8.614 21.435 -0.1779 -1.5046 -0.0772 +50380TIP3 H262748 0.850 8.599 21.506 -0.1508 0.7835 0.5255 +50381TIP3 OH262749 11.640 10.189 0.694 0.3598 -0.3329 0.4624 +50381TIP3 H162750 11.645 10.161 0.785 1.9217 -1.2547 0.1211 +50381TIP3 H262751 11.568 10.138 0.657 -0.7907 0.6059 1.3410 +50382TIP3 OH262752 3.619 2.878 1.748 0.0332 -0.6261 0.5736 +50382TIP3 H162753 3.641 2.854 1.658 -0.0756 2.0965 -0.2503 +50382TIP3 H262754 3.564 2.806 1.779 0.0480 -1.6069 -1.5354 +50383TIP3 OH262755 2.659 5.575 22.187 -0.0110 -0.4834 0.8637 +50383TIP3 H162756 2.688 5.603 22.273 -1.0206 1.3124 0.6674 +50383TIP3 H262757 2.567 5.601 22.183 0.4946 1.2265 -1.4267 +50384TIP3 OH262758 8.128 2.173 1.786 -0.7051 0.5332 0.0026 +50384TIP3 H162759 8.147 2.080 1.791 -0.4099 0.5460 -0.6508 +50384TIP3 H262760 8.047 2.179 1.735 0.1041 0.6820 -1.3379 +50385TIP3 OH262761 8.775 9.734 2.868 -0.4686 0.2584 0.1080 +50385TIP3 H162762 8.710 9.762 2.933 -0.0169 -0.3989 0.8572 +50385TIP3 H262763 8.809 9.815 2.831 -0.5624 0.6468 0.8620 +50386TIP3 OH262764 9.650 3.081 20.522 0.4385 0.4910 -0.7639 +50386TIP3 H162765 9.684 2.995 20.547 -1.3857 -0.0472 0.0564 +50386TIP3 H262766 9.638 3.075 20.427 1.3548 0.2534 -0.8765 +50387TIP3 OH262767 4.489 11.589 0.312 0.2402 0.0509 -0.1523 +50387TIP3 H162768 4.554 11.644 0.267 -1.6776 1.7540 -0.9995 +50387TIP3 H262769 4.516 11.590 0.404 1.5804 0.4511 -0.5307 +50388TIP3 OH262770 8.684 3.883 21.915 -0.2237 0.4606 -0.2307 +50388TIP3 H162771 8.644 3.857 21.997 0.2843 0.9100 0.1651 +50388TIP3 H262772 8.634 3.961 21.888 0.4796 1.1174 0.3452 +50389TIP3 OH262773 9.984 2.610 21.939 0.5278 0.2153 -0.2321 +50389TIP3 H162774 9.980 2.687 21.883 1.4179 0.3300 -0.1480 +50389TIP3 H262775 10.061 2.562 21.909 -0.0062 -0.6353 -0.2652 +50390TIP3 OH262776 2.808 4.234 1.509 -0.3728 -0.7582 0.5625 +50390TIP3 H162777 2.795 4.328 1.512 3.1082 -0.1461 0.7792 +50390TIP3 H262778 2.814 4.214 1.415 2.6498 0.0282 0.4795 +50391TIP3 OH262779 7.881 6.814 0.907 0.0778 0.1418 -0.3581 +50391TIP3 H162780 7.906 6.788 0.995 1.5624 0.3685 -0.6776 +50391TIP3 H262781 7.825 6.744 0.875 1.3439 -1.0642 -0.0204 +50392TIP3 OH262782 0.730 5.973 1.878 -0.5576 0.0860 0.4427 +50392TIP3 H162783 0.730 5.903 1.813 0.1506 -0.5661 1.1220 +50392TIP3 H262784 0.692 6.048 1.832 -2.4304 -1.0466 0.0541 +50393TIP3 OH262785 3.567 11.580 20.661 0.4647 -0.5369 0.0325 +50393TIP3 H162786 3.498 11.622 20.713 -0.7528 -2.5919 0.2076 +50393TIP3 H262787 3.649 11.608 20.702 -0.4308 -1.6190 2.7632 +50394TIP3 OH262788 4.316 0.330 1.965 0.7887 0.2807 -0.2966 +50394TIP3 H162789 4.337 0.423 1.965 -0.2646 0.5717 1.6754 +50394TIP3 H262790 4.221 0.328 1.955 0.6089 -0.4783 1.3537 +50395TIP3 OH262791 6.528 6.213 2.748 0.2209 -0.0928 0.0621 +50395TIP3 H162792 6.448 6.263 2.767 0.5342 2.3092 -3.8371 +50395TIP3 H262793 6.502 6.122 2.761 -2.9888 0.6355 -0.2438 +50396TIP3 OH262794 6.222 0.689 21.498 -0.5529 -0.2605 0.3191 +50396TIP3 H162795 6.141 0.653 21.534 -0.6683 -0.6180 -0.2740 +50396TIP3 H262796 6.291 0.635 21.537 -0.7355 -1.2963 -0.6995 +50397TIP3 OH262797 9.701 9.135 3.035 0.5926 -0.2323 -0.5748 +50397TIP3 H162798 9.797 9.127 3.026 0.7768 1.5896 -0.5235 +50397TIP3 H262799 9.689 9.195 3.108 -0.6700 -2.1455 0.8671 +50398TIP3 OH262800 0.392 10.800 22.742 -0.6291 0.1757 -0.1633 +50398TIP3 H162801 0.444 10.746 22.681 -0.2317 0.1881 0.1603 +50398TIP3 H262802 0.357 10.737 22.805 3.7181 0.5858 3.1785 +50399TIP3 OH262803 9.078 2.631 3.135 -0.2919 0.1282 -0.3906 +50399TIP3 H162804 9.164 2.657 3.167 -0.3205 0.0540 -0.2519 +50399TIP3 H262805 9.017 2.667 3.199 -0.4605 1.4206 -1.2348 +50400TIP3 OH262806 9.236 0.563 0.823 -0.1551 0.2480 0.4865 +50400TIP3 H162807 9.263 0.528 0.908 -0.8190 0.8437 0.9610 +50400TIP3 H262808 9.285 0.645 0.815 -1.2008 0.9445 0.9963 +50401TIP3 OH262809 0.062 4.753 20.168 -0.1203 -0.2699 0.4605 +50401TIP3 H162810 0.111 4.677 20.198 -0.2442 -0.5574 -0.0648 +50401TIP3 H262811 0.042 4.802 20.248 0.4528 -0.4911 0.7418 +50402TIP3 OH262812 10.207 9.646 23.312 -0.0745 -0.1872 0.3151 +50402TIP3 H162813 10.130 9.609 23.354 0.6005 -1.5344 0.3957 +50402TIP3 H262814 10.177 9.731 23.279 -1.8596 -1.0909 -0.5161 +50403TIP3 OH262815 0.584 3.411 3.037 0.8056 -0.1120 0.1074 +50403TIP3 H162816 0.586 3.376 2.948 1.6408 1.0196 -0.3565 +50403TIP3 H262817 0.552 3.501 3.026 1.2834 0.1628 0.8934 +50404TIP3 OH262818 4.201 4.481 22.688 -0.0758 -0.0313 0.4185 +50404TIP3 H162819 4.140 4.510 22.757 -1.0427 1.8082 -1.0912 +50404TIP3 H262820 4.145 4.439 22.623 0.5937 -0.3338 0.0319 +50405TIP3 OH262821 1.477 7.180 0.918 0.0115 0.0142 -0.3599 +50405TIP3 H162822 1.437 7.146 0.838 -2.4591 2.0188 -0.0787 +50405TIP3 H262823 1.562 7.214 0.890 0.0752 -1.1486 -1.6934 +50406TIP3 OH262824 9.579 0.472 0.296 -0.2673 0.1674 -0.1737 +50406TIP3 H162825 9.568 0.562 0.264 1.7527 -0.0742 -1.7531 +50406TIP3 H262826 9.544 0.417 0.226 2.4862 -0.3238 -1.2830 +50407TIP3 OH262827 3.221 3.729 1.261 -0.3146 0.0226 -0.0960 +50407TIP3 H162828 3.289 3.722 1.194 0.6910 -0.7978 0.9822 +50407TIP3 H262829 3.143 3.691 1.219 0.8514 -2.5864 -0.0952 +50408TIP3 OH262830 10.818 1.043 23.055 0.1888 0.3822 0.1976 +50408TIP3 H162831 10.853 0.975 22.998 -5.3998 0.1757 -3.7871 +50408TIP3 H262832 10.841 1.125 23.012 -1.4387 0.3774 -0.7511 +50409TIP3 OH262833 4.815 6.771 2.464 0.0343 -0.5579 0.0347 +50409TIP3 H162834 4.798 6.861 2.435 2.1092 -0.1750 -0.1245 +50409TIP3 H262835 4.909 6.768 2.479 -0.2056 -2.2772 1.5784 +50410TIP3 OH262836 8.104 9.103 1.020 -0.2009 0.5147 0.1020 +50410TIP3 H162837 8.042 9.116 0.948 0.5350 -0.3855 -0.7182 +50410TIP3 H262838 8.058 9.045 1.081 -0.7865 1.1980 0.3341 +50411TIP3 OH262839 0.676 7.700 22.917 -0.2578 0.5517 0.3150 +50411TIP3 H162840 0.610 7.743 22.862 -0.3004 0.6608 0.4494 +50411TIP3 H262841 0.642 7.612 22.932 0.5902 -0.1080 -1.3075 +50412TIP3 OH262842 2.261 4.784 1.835 -0.1408 -0.2330 -0.1921 +50412TIP3 H162843 2.350 4.800 1.806 0.1357 -1.4059 -0.0613 +50412TIP3 H262844 2.257 4.822 1.923 0.4095 -0.6453 0.0213 +50413TIP3 OH262845 11.274 1.022 20.959 0.4443 -0.3066 -0.0586 +50413TIP3 H162846 11.276 0.930 20.987 -0.0591 -0.3062 -0.0009 +50413TIP3 H262847 11.364 1.052 20.966 0.2493 -0.0899 2.2411 +50414TIP3 OH262848 8.110 6.685 3.152 -0.1766 0.1023 0.3348 +50414TIP3 H162849 8.074 6.599 3.174 0.0696 0.2070 1.2109 +50414TIP3 H262850 8.177 6.700 3.218 1.3066 0.0416 -1.1160 +50415TIP3 OH262851 11.197 6.257 21.906 0.3212 -0.1605 0.6523 +50415TIP3 H162852 11.233 6.170 21.886 2.3269 0.3421 1.7506 +50415TIP3 H262853 11.255 6.318 21.861 -1.5184 0.6555 -0.7368 +50416TIP3 OH262854 3.933 3.035 23.482 0.4231 -0.6337 0.0393 +50416TIP3 H162855 3.926 3.033 23.387 -0.7075 0.5782 0.0681 +50416TIP3 H262856 3.961 3.125 23.502 -1.8128 -0.0742 0.9479 +50417TIP3 OH262857 8.940 8.316 20.887 0.6148 0.4929 0.3293 +50417TIP3 H162858 8.939 8.392 20.945 1.4694 0.0557 0.9418 +50417TIP3 H262859 9.027 8.279 20.897 -0.3906 -1.7356 1.6252 +50418TIP3 OH262860 8.719 4.876 20.794 0.1396 -0.4821 -0.6724 +50418TIP3 H162861 8.706 4.971 20.798 0.9357 -0.3465 -0.9911 +50418TIP3 H262862 8.766 4.856 20.875 -1.0922 -0.8024 -0.0201 +50419TIP3 OH262863 6.477 6.518 1.354 0.1959 0.3512 0.3446 +50419TIP3 H162864 6.433 6.456 1.296 -0.6658 1.8025 -0.6266 +50419TIP3 H262865 6.413 6.536 1.423 1.5597 -2.0883 2.3879 +50420TIP3 OH262866 9.339 10.313 22.467 -0.3101 0.0538 -0.4064 +50420TIP3 H162867 9.245 10.304 22.485 0.3044 -0.8236 2.8407 +50420TIP3 H262868 9.352 10.408 22.459 -1.2847 0.2535 0.2216 +50421TIP3 OH262869 6.528 8.977 0.622 -0.1259 -0.3648 -0.4549 +50421TIP3 H162870 6.571 9.041 0.566 -0.0281 -0.8788 -0.9824 +50421TIP3 H262871 6.438 9.008 0.630 -0.1126 -0.2296 -0.8080 +50422TIP3 OH262872 11.537 2.231 20.630 -0.0806 -0.2308 -0.7188 +50422TIP3 H162873 11.562 2.276 20.711 1.2708 -0.1712 -1.1482 +50422TIP3 H262874 11.611 2.175 20.609 -1.0112 -1.3557 -1.1598 +50423TIP3 OH262875 9.468 2.274 3.413 -0.0401 -0.2404 -0.2723 +50423TIP3 H162876 9.466 2.221 3.334 -0.5926 -1.6643 0.6622 +50423TIP3 H262877 9.378 2.306 3.423 -0.0057 -0.1818 -0.1425 +50424TIP3 OH262878 8.615 9.206 21.573 0.5759 0.4294 0.2772 +50424TIP3 H162879 8.654 9.127 21.536 -0.4651 0.0363 -0.0052 +50424TIP3 H262880 8.690 9.260 21.597 1.3026 0.1826 -1.2968 +50425TIP3 OH262881 11.158 9.086 21.919 -0.4016 0.5382 0.1493 +50425TIP3 H162882 11.074 9.086 21.964 -1.4136 -0.0345 -1.6472 +50425TIP3 H262883 11.142 9.132 21.836 0.9612 0.1306 -0.3855 +50426TIP3 OH262884 6.483 10.253 2.164 0.3981 0.2463 0.1767 +50426TIP3 H162885 6.480 10.346 2.188 1.0730 0.8864 -1.9392 +50426TIP3 H262886 6.573 10.227 2.183 0.7709 0.5997 -0.9925 +50427TIP3 OH262887 4.210 6.245 21.417 0.2833 -0.4299 -0.4148 +50427TIP3 H162888 4.161 6.202 21.487 -1.0369 1.5540 -0.0318 +50427TIP3 H262889 4.279 6.293 21.463 0.2180 -0.1737 -0.5839 +50428TIP3 OH262890 11.566 5.652 0.035 0.6177 -0.5520 -0.0085 +50428TIP3 H162891 11.656 5.642 0.003 1.5637 -2.2747 2.8076 +50428TIP3 H262892 11.566 5.734 0.084 0.8169 -0.8477 0.4851 +50429TIP3 OH262893 6.197 6.153 3.942 0.2905 -0.6518 0.7530 +50429TIP3 H162894 6.202 6.167 4.037 0.7689 0.4200 0.5861 +50429TIP3 H262895 6.122 6.207 3.915 -1.5680 -3.0124 0.8463 +50430TIP3 OH262896 8.123 8.100 23.205 0.0927 0.3311 -0.1499 +50430TIP3 H162897 8.134 8.191 23.233 1.5158 0.7499 -1.8556 +50430TIP3 H262898 8.212 8.067 23.197 -0.4093 -1.6750 1.6719 +50431TIP3 OH262899 10.300 10.348 20.118 0.8966 -0.5631 -0.6259 +50431TIP3 H162900 10.232 10.407 20.086 0.3208 0.0128 1.5034 +50431TIP3 H262901 10.381 10.397 20.109 0.4827 0.4014 0.6504 +50432TIP3 OH262902 8.096 11.195 1.135 0.6221 -0.7490 -0.4296 +50432TIP3 H162903 8.168 11.242 1.093 -0.5639 0.0886 -1.6398 +50432TIP3 H262904 8.085 11.115 1.084 0.9344 -1.0577 -0.0149 +50433TIP3 OH262905 10.750 5.449 22.082 0.9033 0.6869 0.4065 +50433TIP3 H162906 10.765 5.502 22.160 0.1623 0.7624 0.4989 +50433TIP3 H262907 10.783 5.504 22.010 1.2359 0.7725 0.6181 +50434TIP3 OH262908 3.039 0.326 20.486 0.0206 0.3831 0.0108 +50434TIP3 H162909 3.091 0.347 20.563 1.3722 -1.0991 -0.4296 +50434TIP3 H262910 3.072 0.385 20.418 1.0578 -0.4632 -0.2320 +50435TIP3 OH262911 10.207 0.314 20.522 -0.0008 0.1627 -0.1336 +50435TIP3 H162912 10.122 0.312 20.477 -1.0674 -0.7053 1.8086 +50435TIP3 H262913 10.238 0.224 20.521 0.9879 0.4984 -0.9504 +50436TIP3 OH262914 2.466 11.344 0.948 -0.3312 -0.7026 -0.1087 +50436TIP3 H162915 2.496 11.292 0.873 0.8234 -0.4194 0.1384 +50436TIP3 H262916 2.375 11.367 0.926 0.8317 1.8727 -2.8783 +50437TIP3 OH262917 8.498 8.198 2.192 0.5780 -0.2916 -0.2114 +50437TIP3 H162918 8.461 8.120 2.151 -0.8595 0.2437 -0.0059 +50437TIP3 H262919 8.461 8.198 2.280 0.8839 0.3947 -0.0780 +50438TIP3 OH262920 10.313 7.408 21.847 0.3646 0.2980 -0.0908 +50438TIP3 H162921 10.382 7.353 21.883 -0.2122 -0.5135 -0.1807 +50438TIP3 H262922 10.236 7.350 21.843 -0.3616 1.2226 0.1745 +50439TIP3 OH262923 6.815 7.592 1.818 -0.3282 0.1371 0.0173 +50439TIP3 H162924 6.743 7.621 1.763 -0.3849 -1.8405 -1.0279 +50439TIP3 H262925 6.774 7.575 1.903 -0.3993 2.3282 0.4965 +50440TIP3 OH262926 7.604 7.775 1.871 -0.5037 0.4859 0.1201 +50440TIP3 H162927 7.561 7.689 1.877 1.6652 -0.6452 0.4472 +50440TIP3 H262928 7.592 7.801 1.780 2.2375 -2.1620 -1.1649 +50441TIP3 OH262929 2.253 5.493 21.524 -0.3610 -0.2207 0.0892 +50441TIP3 H162930 2.164 5.526 21.507 -0.0519 -0.0284 -1.3362 +50441TIP3 H262931 2.288 5.553 21.590 -1.0017 0.2419 0.0252 +50442TIP3 OH262932 9.905 8.791 0.764 -0.2758 0.0816 0.5409 +50442TIP3 H162933 9.988 8.808 0.719 -1.0091 0.3973 -0.7287 +50442TIP3 H262934 9.875 8.877 0.792 0.7398 -0.2167 2.7404 +50443TIP3 OH262935 1.314 7.518 2.198 0.2699 -0.2258 0.1917 +50443TIP3 H162936 1.227 7.553 2.181 1.2092 1.3078 -1.8723 +50443TIP3 H262937 1.327 7.531 2.292 -1.0382 1.1393 0.2200 +50444TIP3 OH262938 9.627 7.563 20.897 -0.4884 0.7008 0.0613 +50444TIP3 H162939 9.626 7.467 20.903 -1.1206 0.6594 -0.5756 +50444TIP3 H262940 9.539 7.586 20.867 1.0597 1.0691 -5.3549 +50445TIP3 OH262941 1.111 0.738 2.680 0.3889 0.3384 -0.5397 +50445TIP3 H162942 1.191 0.727 2.628 0.3690 0.8252 -0.6731 +50445TIP3 H262943 1.045 0.767 2.617 0.3081 0.7056 -0.2870 +50446TIP3 OH262944 5.070 6.726 3.509 -0.8865 0.0052 -0.5577 +50446TIP3 H162945 5.143 6.730 3.571 0.6086 1.1714 -2.3132 +50446TIP3 H262946 5.035 6.815 3.507 -2.0166 -0.4137 -0.1656 +50447TIP3 OH262947 11.673 9.253 21.345 -0.5638 -0.2679 -0.0746 +50447TIP3 H162948 11.649 9.174 21.394 -0.0967 0.0494 0.6956 +50447TIP3 H262949 11.652 9.232 21.254 1.0282 -1.9119 -0.1307 +50448TIP3 OH262950 10.049 11.389 22.617 0.5479 -0.1088 0.1479 +50448TIP3 H162951 10.060 11.441 22.537 0.4581 0.7779 0.7069 +50448TIP3 H262952 10.094 11.439 22.685 0.0107 -0.4981 0.8026 +50449TIP3 OH262953 2.326 5.280 4.043 0.8568 0.9469 0.4195 +50449TIP3 H162954 2.368 5.344 3.986 -0.1921 0.9532 -0.3854 +50449TIP3 H262955 2.303 5.329 4.122 1.3768 1.1978 0.4167 +50450TIP3 OH262956 11.252 2.139 21.640 -0.0767 -0.0530 0.2976 +50450TIP3 H162957 11.175 2.082 21.647 -0.2755 0.4035 2.7229 +50450TIP3 H262958 11.326 2.078 21.636 -0.4609 -0.4828 -0.4535 +50451TIP3 OH262959 10.803 10.029 0.746 0.2440 1.1320 -0.2457 +50451TIP3 H162960 10.817 10.115 0.787 -0.6482 1.2831 -0.2403 +50451TIP3 H262961 10.834 10.041 0.656 -0.7873 1.7657 -0.5349 +50452TIP3 OH262962 11.223 9.702 21.850 -0.3604 -0.1975 -0.4853 +50452TIP3 H162963 11.306 9.657 21.833 -1.5390 -2.5166 -0.5955 +50452TIP3 H262964 11.165 9.632 21.881 -1.8335 1.6490 1.0805 +50453TIP3 OH262965 9.522 6.309 3.323 0.1768 -0.7120 -0.5629 +50453TIP3 H162966 9.489 6.232 3.278 -2.6229 -0.5427 0.9646 +50453TIP3 H262967 9.463 6.379 3.298 0.1552 -0.0277 1.2126 +50454TIP3 OH262968 8.713 5.680 3.854 0.0390 -0.7318 -0.0273 +50454TIP3 H162969 8.730 5.600 3.903 1.8918 -0.7003 -0.5254 +50454TIP3 H262970 8.773 5.745 3.891 -1.0093 0.2757 -0.0290 +50455TIP3 OH262971 9.000 0.271 21.715 -0.9235 -0.8631 0.3526 +50455TIP3 H162972 9.025 0.185 21.749 -3.0880 -0.4494 3.5040 +50455TIP3 H262973 8.908 0.261 21.690 -0.9848 0.3260 0.0179 +50456TIP3 OH262974 6.353 0.518 3.961 0.0643 0.2545 0.5377 +50456TIP3 H162975 6.281 0.565 4.003 0.0545 -1.0463 2.0832 +50456TIP3 H262976 6.431 0.543 4.009 -0.0577 -1.8734 2.0040 +50457TIP3 OH262977 0.363 2.819 22.864 -0.0999 -0.1895 -0.2919 +50457TIP3 H162978 0.429 2.796 22.798 -0.0696 0.9240 -0.6646 +50457TIP3 H262979 0.280 2.788 22.826 -0.1405 0.8218 -1.0585 +50458TIP3 OH262980 0.013 6.337 2.835 -0.1376 -0.0999 0.1845 +50458TIP3 H162981 0.020 6.342 2.930 -1.1502 2.5597 0.2145 +50458TIP3 H262982 -0.027 6.252 2.818 -0.1817 -0.5175 2.1473 +50459TIP3 OH262983 11.507 9.449 20.946 -0.0454 0.0982 -0.5000 +50459TIP3 H162984 11.521 9.471 21.039 -2.9327 -0.4194 0.1564 +50459TIP3 H262985 11.530 9.529 20.899 1.0383 0.5202 0.7005 +50460TIP3 OH262986 1.844 9.559 23.205 0.3242 0.9004 -0.5034 +50460TIP3 H162987 1.808 9.614 23.135 0.3853 -0.1840 -1.4264 +50460TIP3 H262988 1.938 9.554 23.184 0.3254 0.4962 -0.4046 +50461TIP3 OH262989 7.143 7.219 22.356 0.5083 0.1070 -0.5582 +50461TIP3 H162990 7.072 7.277 22.384 0.5016 0.7315 -1.7791 +50461TIP3 H262991 7.120 7.134 22.394 -0.7442 0.3652 -0.6700 +50462TIP3 OH262992 3.452 7.745 22.066 -0.0850 0.5796 -0.2305 +50462TIP3 H162993 3.541 7.714 22.050 0.4437 1.4376 0.9329 +50462TIP3 H262994 3.396 7.678 22.026 1.0332 -1.2532 1.0876 +50463TIP3 OH262995 2.576 5.184 21.731 -0.0058 -0.4916 -0.0879 +50463TIP3 H162996 2.494 5.213 21.691 -0.2794 -0.1845 0.6887 +50463TIP3 H262997 2.563 5.198 21.825 1.0659 -0.1313 0.0091 +50464TIP3 OH262998 11.682 9.353 21.904 -0.2302 -0.0018 -0.3283 +50464TIP3 H162999 11.624 9.279 21.921 1.9402 -1.4740 1.3426 +50464TIP3 H263000 11.696 9.394 21.989 0.4145 0.8655 -0.8335 +50465TIP3 OH263001 10.751 5.908 23.285 0.2744 -0.6452 -0.5038 +50465TIP3 H163002 10.759 5.881 23.194 -1.0254 -0.4678 -0.7028 +50465TIP3 H263003 10.826 5.965 23.300 0.1262 -0.0977 -1.6927 +50466TIP3 OH263004 1.865 10.750 19.770 0.1239 -0.2884 0.2488 +50466TIP3 H163005 1.837 10.808 19.699 0.2078 2.0723 2.0303 +50466TIP3 H263006 1.860 10.804 19.849 0.0152 -2.8028 2.0882 +50467TIP3 OH263007 9.830 5.367 23.083 -0.0956 0.0799 0.2145 +50467TIP3 H163008 9.923 5.344 23.081 -0.0764 0.0576 1.0597 +50467TIP3 H263009 9.828 5.460 23.062 0.2532 0.4010 1.4759 +50468TIP3 OH263010 10.195 7.196 1.425 0.4748 0.5436 0.5338 +50468TIP3 H163011 10.112 7.230 1.391 0.5901 -1.0209 -1.5532 +50468TIP3 H263012 10.260 7.224 1.361 1.0916 -0.5403 0.6610 +50469TIP3 OH263013 11.287 3.752 21.257 -0.0259 -0.4759 0.0169 +50469TIP3 H163014 11.306 3.835 21.302 -1.6696 -1.2382 2.3387 +50469TIP3 H263015 11.274 3.777 21.165 -2.1363 2.1937 0.8896 +50470TIP3 OH263016 4.200 2.289 1.308 0.2816 -0.6595 -0.3282 +50470TIP3 H163017 4.163 2.289 1.220 -1.8442 0.7315 0.4834 +50470TIP3 H263018 4.234 2.201 1.320 -0.1050 -1.1159 -2.2259 +50471TIP3 OH263019 2.221 10.568 1.107 -0.7812 -0.6920 -0.0903 +50471TIP3 H163020 2.179 10.486 1.080 1.0321 -1.3715 -0.9639 +50471TIP3 H263021 2.285 10.587 1.039 -2.2180 2.3748 -0.7898 +50472TIP3 OH263022 8.113 5.756 0.977 -0.3696 0.5308 -0.0638 +50472TIP3 H163023 8.042 5.712 0.931 0.5288 -1.0555 -0.0225 +50472TIP3 H263024 8.191 5.738 0.923 0.3592 0.3681 1.0072 +50473TIP3 OH263025 3.331 11.111 20.940 0.0217 -0.0105 -0.2960 +50473TIP3 H163026 3.253 11.098 20.887 1.3305 -1.4896 -1.9659 +50473TIP3 H263027 3.386 11.035 20.921 2.1972 1.3489 0.2404 +50474TIP3 OH263028 5.022 7.871 20.531 -0.7632 -0.3024 0.1306 +50474TIP3 H163029 5.072 7.912 20.602 -1.3476 0.2377 0.2328 +50474TIP3 H263030 4.958 7.937 20.505 0.4686 0.1469 -1.9919 +50475TIP3 OH263031 2.828 7.549 3.269 -0.5819 0.5089 -0.4214 +50475TIP3 H163032 2.895 7.494 3.311 0.8330 -0.1862 -3.3370 +50475TIP3 H263033 2.746 7.502 3.284 0.4409 -1.9366 -1.8832 +50476TIP3 OH263034 0.735 6.339 0.942 -0.2557 0.2225 0.2428 +50476TIP3 H163035 0.769 6.416 0.896 0.3697 -1.1237 -1.7137 +50476TIP3 H263036 0.811 6.302 0.986 -0.7115 1.1113 1.8220 +50477TIP3 OH263037 3.305 10.382 1.000 0.0736 -0.2130 -0.5487 +50477TIP3 H163038 3.292 10.320 0.928 -0.6070 -0.4794 -0.2048 +50477TIP3 H263039 3.310 10.467 0.958 -0.3888 -0.3580 -0.9103 +50478TIP3 OH263040 6.364 11.523 3.504 0.7810 -0.1945 -0.3228 +50478TIP3 H163041 6.416 11.445 3.521 0.5102 -0.8589 -2.2900 +50478TIP3 H263042 6.324 11.544 3.588 1.4674 -1.7175 0.4195 +50479TIP3 OH263043 6.467 5.064 2.801 -0.3812 -0.1653 0.1517 +50479TIP3 H163044 6.473 5.150 2.842 -0.0396 0.7884 -1.7999 +50479TIP3 H263045 6.552 5.023 2.818 0.7130 1.2275 -1.6689 +50480TIP3 OH263046 7.053 1.014 1.102 0.1087 0.5078 -0.5009 +50480TIP3 H163047 7.116 0.988 1.169 -0.1194 2.6879 0.6622 +50480TIP3 H263048 6.988 0.945 1.101 1.4012 -0.7577 -0.2394 +50481TIP3 OH263049 8.407 0.819 1.810 0.7468 -0.0449 0.0721 +50481TIP3 H163050 8.428 0.835 1.718 0.4750 0.5186 0.1058 +50481TIP3 H263051 8.413 0.724 1.819 1.4847 -0.0478 -0.3514 +50482TIP3 OH263052 6.984 6.613 22.582 0.1600 0.0286 0.4647 +50482TIP3 H163053 6.962 6.644 22.494 -0.5497 1.1429 1.0274 +50482TIP3 H263054 6.956 6.682 22.641 0.4324 -0.7946 1.6081 +50483TIP3 OH263055 11.291 1.421 2.333 0.0068 0.3553 0.1035 +50483TIP3 H163056 11.289 1.515 2.314 -0.3294 0.8571 2.2475 +50483TIP3 H263057 11.374 1.408 2.379 -0.1972 -0.2742 0.3095 +50484TIP3 OH263058 1.848 3.747 23.551 0.6048 -0.0874 -0.0133 +50484TIP3 H163059 1.869 3.841 23.551 0.8104 -0.1213 0.9802 +50484TIP3 H263060 1.899 3.712 23.478 -0.2257 0.7164 -1.0208 +50485TIP3 OH263061 7.727 4.968 2.607 0.7115 0.2058 0.0211 +50485TIP3 H163062 7.781 4.950 2.684 -0.2939 2.3799 1.3488 +50485TIP3 H263063 7.666 5.036 2.636 0.7250 1.6362 -2.9033 +50486TIP3 OH263064 7.279 5.574 21.702 0.3889 0.3970 -0.0758 +50486TIP3 H163065 7.239 5.646 21.652 0.2934 0.2706 -0.1838 +50486TIP3 H263066 7.300 5.509 21.635 2.3013 1.1272 -0.2513 +50487TIP3 OH263067 1.187 9.367 20.317 -0.1357 0.2624 0.1251 +50487TIP3 H163068 1.257 9.416 20.359 -0.0904 1.4763 -1.2946 +50487TIP3 H263069 1.223 9.341 20.232 -0.3744 -1.7471 0.5887 +50488TIP3 OH263070 1.906 1.737 0.357 0.5358 -0.2189 0.6403 +50488TIP3 H163071 1.948 1.816 0.392 0.3877 -0.9001 2.4620 +50488TIP3 H263072 1.964 1.666 0.382 0.4508 -0.7573 -0.6232 +50489TIP3 OH263073 8.847 2.266 21.875 0.4769 -0.2006 0.3820 +50489TIP3 H163074 8.805 2.326 21.814 -1.1859 0.2340 1.8637 +50489TIP3 H263075 8.907 2.215 21.821 1.1204 2.0109 -1.1151 +50490TIP3 OH263076 0.406 4.817 1.717 0.4230 0.0924 0.1684 +50490TIP3 H163077 0.388 4.731 1.753 0.9204 -0.4406 -0.8338 +50490TIP3 H263078 0.339 4.874 1.756 -2.3651 -1.4500 -2.0509 +50491TIP3 OH263079 8.211 5.602 3.116 0.0389 0.4372 0.0842 +50491TIP3 H163080 8.118 5.610 3.139 -0.7200 0.0800 -2.4875 +50491TIP3 H263081 8.214 5.528 3.055 1.9338 0.7874 -0.3057 +50492TIP3 OH263082 0.735 10.064 1.281 0.0982 0.1312 0.4690 +50492TIP3 H163083 0.780 10.068 1.365 1.1947 -2.2124 0.0656 +50492TIP3 H263084 0.686 9.981 1.284 -2.1780 1.3780 -0.1187 +50493TIP3 OH263085 6.312 8.644 1.775 0.5237 0.2860 0.3352 +50493TIP3 H163086 6.279 8.730 1.802 1.3756 1.1332 -1.1887 +50493TIP3 H263087 6.256 8.618 1.703 1.2563 0.3204 -0.2596 +50494TIP3 OH263088 2.574 8.734 23.392 -0.0460 -0.1839 -0.3284 +50494TIP3 H163089 2.611 8.676 23.458 -0.5439 1.4591 1.4889 +50494TIP3 H263090 2.622 8.713 23.312 1.9474 -0.9204 0.9754 +50495TIP3 OH263091 11.388 7.220 2.833 0.1870 -0.2806 -0.4444 +50495TIP3 H163092 11.335 7.180 2.764 -2.6242 0.3365 1.2248 +50495TIP3 H263093 11.395 7.312 2.808 -2.0809 0.2680 0.6980 +50496TIP3 OH263094 8.576 5.199 19.992 0.5378 -0.5526 0.4209 +50496TIP3 H163095 8.555 5.226 20.081 1.8104 -2.5636 1.4176 +50496TIP3 H263096 8.638 5.126 20.003 -0.5077 -1.9571 -2.0364 +50497TIP3 OH263097 11.599 5.865 0.231 -0.5452 0.2989 0.1241 +50497TIP3 H163098 11.669 5.873 0.296 -0.7037 -1.0800 0.5023 +50497TIP3 H263099 11.542 5.940 0.248 -0.1461 0.4137 1.0276 +50498TIP3 OH263100 10.908 9.717 22.000 -0.3710 -0.0032 0.0268 +50498TIP3 H163101 10.954 9.791 22.041 -1.1387 1.2550 -1.2852 +50498TIP3 H263102 10.963 9.641 22.018 0.6242 0.9418 1.1174 +50499TIP3 OH263103 7.639 3.712 0.768 0.2713 -0.1200 0.1196 +50499TIP3 H163104 7.626 3.718 0.863 1.0717 0.7247 0.1826 +50499TIP3 H263105 7.731 3.734 0.755 0.1804 -0.2869 -0.8562 +50500TIP3 OH263106 2.003 9.505 2.293 0.1843 -0.4468 -0.8857 +50500TIP3 H163107 1.966 9.448 2.360 0.1578 -0.5296 -0.9712 +50500TIP3 H263108 1.932 9.517 2.229 -0.2864 0.8161 -0.1695 +50501TIP3 OH263109 0.457 8.511 1.941 0.3457 -0.4034 -0.8171 +50501TIP3 H163110 0.443 8.591 1.890 -0.1968 -1.5795 -2.5714 +50501TIP3 H263111 0.534 8.470 1.901 -0.2340 -1.4708 -0.8573 +50502TIP3 OH263112 8.881 2.734 23.488 -0.0432 -0.2624 0.0917 +50502TIP3 H163113 8.811 2.790 23.453 0.6958 1.0755 0.6870 +50502TIP3 H263114 8.838 2.681 23.555 -0.7665 -0.4806 -0.5253 +50503TIP3 OH263115 5.556 2.729 1.488 0.0230 -0.0559 0.2610 +50503TIP3 H163116 5.523 2.693 1.406 1.1770 -0.7395 0.0870 +50503TIP3 H263117 5.650 2.738 1.475 0.1296 0.4711 1.2767 +50504TIP3 OH263118 3.796 1.361 0.631 0.3211 0.7453 0.2159 +50504TIP3 H163119 3.807 1.450 0.665 -3.0504 2.5265 -2.7062 +50504TIP3 H263120 3.818 1.367 0.538 -1.0761 -1.1413 -0.3093 +50505TIP3 OH263121 8.462 8.361 19.290 -0.2268 0.2201 -0.3003 +50505TIP3 H163122 8.412 8.282 19.313 -1.4354 0.7669 -0.9509 +50505TIP3 H263123 8.406 8.433 19.318 1.6330 0.9129 1.9324 +50506TIP3 OH263124 4.463 0.073 0.570 -0.1930 0.0567 -0.6261 +50506TIP3 H163125 4.435 0.128 0.643 1.0473 1.3736 -1.0882 +50506TIP3 H263126 4.494 -0.008 0.612 -0.2010 0.4943 0.2451 +50507TIP3 OH263127 5.258 10.118 3.273 -0.1450 -0.4740 0.3834 +50507TIP3 H163128 5.248 10.049 3.338 -0.6585 -0.9459 -0.1756 +50507TIP3 H263129 5.351 10.141 3.276 -0.1282 -0.6211 1.1430 +50508TIP3 OH263130 6.716 7.388 3.638 0.5520 0.6801 0.0717 +50508TIP3 H163131 6.793 7.378 3.583 0.5952 -0.5872 0.3334 +50508TIP3 H263132 6.751 7.418 3.723 0.8393 -0.4699 0.3742 +50509TIP3 OH263133 4.062 1.162 21.021 0.6602 0.1761 -0.3058 +50509TIP3 H163134 3.986 1.185 20.967 0.5042 -1.7756 -0.9702 +50509TIP3 H263135 4.075 1.238 21.077 -0.9295 1.1052 -1.1379 +50510TIP3 OH263136 6.437 8.027 21.236 0.3230 -0.1555 -0.2982 +50510TIP3 H163137 6.524 8.025 21.276 -0.4582 -2.7590 1.5963 +50510TIP3 H263138 6.379 8.056 21.306 -0.5828 -0.6404 -0.8251 +50511TIP3 OH263139 3.885 3.337 18.993 -0.0590 0.0671 0.0008 +50511TIP3 H163140 3.918 3.252 18.965 2.7223 -0.3652 3.8107 +50511TIP3 H263141 3.793 3.322 19.014 -0.1866 -1.3815 -1.4382 +50512TIP3 OH263142 2.757 9.028 21.629 0.0893 -0.1661 0.1221 +50512TIP3 H163143 2.775 8.959 21.566 1.4259 -0.4083 0.7496 +50512TIP3 H263144 2.661 9.028 21.638 0.0650 -2.0181 0.2026 +50513TIP3 OH263145 2.657 1.703 22.480 -0.2734 0.2072 0.3968 +50513TIP3 H163146 2.719 1.710 22.552 0.3000 -1.6792 0.1228 +50513TIP3 H263147 2.709 1.676 22.405 -1.0787 0.8479 -0.4225 +50514TIP3 OH263148 4.415 5.360 2.647 0.2285 0.1348 0.4205 +50514TIP3 H163149 4.341 5.308 2.680 0.8794 -1.6364 -0.7808 +50514TIP3 H263150 4.491 5.302 2.657 0.5725 -0.3144 -3.4752 +50515TIP3 OH263151 11.461 11.648 3.436 0.1942 -0.8764 0.0980 +50515TIP3 H163152 11.490 11.738 3.421 -1.6566 -0.4573 -1.4632 +50515TIP3 H263153 11.367 11.656 3.450 -0.0420 -2.5989 -0.3321 +50516TIP3 OH263154 4.917 7.098 0.311 0.4436 -0.1313 -0.0320 +50516TIP3 H163155 4.856 7.127 0.243 0.5496 -0.7838 -0.4160 +50516TIP3 H263156 4.936 7.007 0.289 1.0481 -0.1332 0.4592 +50517TIP3 OH263157 0.190 9.800 0.485 -0.2207 0.7133 0.1881 +50517TIP3 H163158 0.196 9.709 0.513 1.9795 1.1510 1.4180 +50517TIP3 H263159 0.104 9.829 0.514 -1.7823 -1.4210 -1.9272 +50518TIP3 OH263160 5.772 6.402 20.970 0.3320 0.1582 -0.1616 +50518TIP3 H163161 5.766 6.475 21.031 -1.0643 -0.7588 0.8650 +50518TIP3 H263162 5.750 6.325 21.023 -0.0172 -0.7785 -1.6108 +50519TIP3 OH263163 4.438 10.296 3.531 -0.0663 0.2925 0.3694 +50519TIP3 H163164 4.457 10.203 3.518 -0.3887 -0.0506 2.0540 +50519TIP3 H263165 4.478 10.340 3.457 -0.7675 -1.2828 -1.0042 +50520TIP3 OH263166 7.678 2.673 3.091 -0.0102 0.2655 0.0878 +50520TIP3 H163167 7.729 2.714 3.160 0.6529 0.2558 -0.3848 +50520TIP3 H263168 7.602 2.731 3.079 0.4090 0.8256 0.1056 +50521TIP3 OH263169 2.442 1.590 1.012 0.3548 -0.1060 0.1045 +50521TIP3 H163170 2.408 1.533 1.082 0.2581 -0.6576 -0.3857 +50521TIP3 H263171 2.536 1.598 1.032 0.5544 -1.1707 -0.3060 +50522TIP3 OH263172 -0.002 3.793 20.438 -0.5069 0.4451 -0.1050 +50522TIP3 H163173 0.059 3.747 20.496 -1.2773 -1.3199 -0.6152 +50522TIP3 H263174 0.054 3.834 20.372 0.2253 0.3754 0.4568 +50523TIP3 OH263175 3.274 9.779 21.182 -0.0754 0.1964 0.5705 +50523TIP3 H163176 3.184 9.802 21.159 -0.4200 -1.1920 0.4603 +50523TIP3 H263177 3.328 9.841 21.133 -0.9487 0.5104 -0.0096 +50524TIP3 OH263178 10.914 2.188 2.742 -0.9244 0.1447 -0.2775 +50524TIP3 H163179 10.939 2.226 2.826 -0.7025 2.6474 -1.3933 +50524TIP3 H263180 10.825 2.220 2.727 -1.2989 -0.9969 -0.6323 +50525TIP3 OH263181 1.502 4.085 1.676 0.4592 -0.0165 0.8203 +50525TIP3 H163182 1.471 4.133 1.753 -1.5069 -0.0584 0.0936 +50525TIP3 H263183 1.522 4.153 1.612 -0.5353 -0.0803 0.4349 +50526TIP3 OH263184 11.420 9.341 0.033 -0.1464 0.2499 -0.3986 +50526TIP3 H163185 11.474 9.349 -0.046 1.5816 -0.8992 0.5828 +50526TIP3 H263186 11.482 9.355 0.105 -1.7449 1.6574 0.7780 +50527TIP3 OH263187 2.525 9.587 20.304 -0.0839 -0.3429 -0.2804 +50527TIP3 H163188 2.491 9.661 20.254 0.9291 0.1514 -0.2693 +50527TIP3 H263189 2.466 9.581 20.380 0.0381 0.7087 -0.0815 +50528TIP3 OH263190 0.454 1.296 19.562 0.2639 -0.5006 0.2368 +50528TIP3 H163191 0.384 1.240 19.530 -1.3054 2.3605 -1.6773 +50528TIP3 H263192 0.504 1.320 19.484 1.0895 0.5082 1.0482 +50529TIP3 OH263193 4.566 5.898 0.448 0.3284 -0.2720 -0.2646 +50529TIP3 H163194 4.521 5.814 0.443 1.1045 -0.6846 -0.4585 +50529TIP3 H263195 4.642 5.888 0.391 1.1351 0.1043 0.7017 +50530TIP3 OH263196 1.578 0.196 21.621 0.6670 0.0396 -0.4075 +50530TIP3 H163197 1.637 0.252 21.571 0.0341 -0.6980 -2.0319 +50530TIP3 H263198 1.540 0.136 21.557 -1.7246 0.3515 0.5877 +50531TIP3 OH263199 5.858 10.540 19.844 0.4914 0.5315 -0.0031 +50531TIP3 H163200 5.882 10.560 19.934 1.8565 -4.0139 0.9110 +50531TIP3 H263201 5.901 10.608 19.792 0.0956 2.9740 2.6810 +50532TIP3 OH263202 7.055 2.604 2.513 -0.0373 0.1864 0.1732 +50532TIP3 H163203 7.145 2.633 2.495 0.0132 0.1918 0.4386 +50532TIP3 H263204 7.056 2.511 2.489 -0.2609 0.4412 -0.8996 +50533TIP3 OH263205 8.569 6.567 1.925 0.2235 -0.1031 -0.1887 +50533TIP3 H163206 8.493 6.525 1.884 -1.5232 2.7195 -0.1002 +50533TIP3 H263207 8.644 6.514 1.896 -1.3996 -1.0580 -3.0692 +50534TIP3 OH263208 4.972 6.462 3.673 0.6799 0.4302 -0.2626 +50534TIP3 H163209 4.955 6.467 3.767 -1.4661 -0.2532 -0.5590 +50534TIP3 H263210 4.995 6.551 3.647 0.7939 0.7211 0.8215 +50535TIP3 OH263211 10.821 5.825 20.078 -0.4797 0.7776 -0.1866 +50535TIP3 H163212 10.823 5.895 20.013 -0.5952 2.6759 1.7392 +50535TIP3 H263213 10.903 5.836 20.127 -0.7442 -0.1192 0.4766 +50536TIP3 OH263214 0.789 4.887 0.677 0.5084 -0.8041 0.2200 +50536TIP3 H163215 0.745 4.842 0.605 -0.2329 -1.9704 1.3635 +50536TIP3 H263216 0.868 4.923 0.638 -0.3485 -0.5648 -1.3980 +50537TIP3 OH263217 9.393 7.050 0.392 0.1355 0.2955 -0.0162 +50537TIP3 H163218 9.396 7.056 0.297 -0.8076 -0.7146 -0.1187 +50537TIP3 H263219 9.300 7.055 0.414 0.3213 0.1888 0.8356 +50538TIP3 OH263220 8.014 5.271 22.052 -0.0612 0.3256 -0.2712 +50538TIP3 H163221 7.947 5.311 22.108 -0.1853 0.9819 -0.8699 +50538TIP3 H263222 8.095 5.316 22.078 0.2302 -0.7194 0.7030 +50539TIP3 OH263223 4.725 3.510 3.338 -0.6720 -0.3321 -0.6476 +50539TIP3 H163224 4.630 3.502 3.327 -0.7607 -0.2981 0.0919 +50539TIP3 H263225 4.739 3.504 3.432 -0.2191 2.5976 -0.4438 +50540TIP3 OH263226 2.513 3.578 0.374 0.4979 -0.1880 0.1818 +50540TIP3 H163227 2.555 3.650 0.420 0.0061 0.2270 -0.0148 +50540TIP3 H263228 2.429 3.567 0.418 0.6155 -0.7252 0.2864 +50541TIP3 OH263229 10.132 6.104 21.733 -0.2047 0.1723 -0.8053 +50541TIP3 H163230 10.148 6.167 21.663 2.1002 0.2490 -0.2916 +50541TIP3 H263231 10.154 6.151 21.813 -0.6983 -0.5904 -0.2053 +50542TIP3 OH263232 4.326 2.463 0.683 -0.0088 -0.0678 -0.3411 +50542TIP3 H163233 4.260 2.462 0.614 -0.2063 -1.0315 -0.1601 +50542TIP3 H263234 4.311 2.545 0.730 -0.2400 0.3197 -1.0864 +50543TIP3 OH263235 7.940 5.832 2.111 0.1239 -0.4149 -0.3419 +50543TIP3 H163236 7.939 5.737 2.094 -1.2441 -0.6520 0.8650 +50543TIP3 H263237 8.033 5.856 2.106 0.4829 -1.8054 -0.7739 +50544TIP3 OH263238 10.617 11.095 20.684 -0.0266 0.1434 0.5227 +50544TIP3 H163239 10.680 11.039 20.730 1.7654 0.4432 -1.3886 +50544TIP3 H263240 10.663 11.177 20.670 0.2984 -0.4915 -3.2328 +50545TIP3 OH263241 6.344 1.544 1.500 0.7438 -0.3396 -0.2682 +50545TIP3 H163242 6.284 1.471 1.486 0.0315 0.4037 -1.2411 +50545TIP3 H263243 6.427 1.502 1.525 0.5050 -1.5202 -1.3396 +50546TIP3 OH263244 5.768 8.877 1.090 -0.1500 -0.0473 -0.4126 +50546TIP3 H163245 5.848 8.894 1.041 -0.3636 0.1930 -0.6797 +50546TIP3 H263246 5.700 8.928 1.045 -0.4348 -0.1743 -0.1350 +50547TIP3 OH263247 3.840 0.957 22.413 0.0931 0.0679 -0.4103 +50547TIP3 H163248 3.921 0.912 22.438 -0.5724 -0.5546 0.7010 +50547TIP3 H263249 3.772 0.891 22.424 -1.1551 1.6615 2.7178 +50548TIP3 OH263250 2.536 7.016 23.235 0.2619 -0.1727 -0.6736 +50548TIP3 H163251 2.629 7.036 23.236 0.3310 -0.4916 -0.5510 +50548TIP3 H263252 2.496 7.087 23.184 0.4974 0.2746 -0.2366 +50549TIP3 OH263253 9.993 7.047 3.358 0.4801 -0.3648 -0.1995 +50549TIP3 H163254 9.981 7.083 3.270 1.4770 0.8776 0.1438 +50549TIP3 H263255 9.974 7.120 3.417 -1.4782 -1.5246 0.7167 +50550TIP3 OH263256 5.992 11.169 22.165 -0.1201 -0.3341 0.0757 +50550TIP3 H163257 5.932 11.189 22.238 -0.6894 -0.3646 -0.3759 +50550TIP3 H263258 5.947 11.100 22.116 0.1671 -0.1741 -0.4194 +50551TIP3 OH263259 5.468 6.093 1.859 -0.1063 0.1354 -0.1936 +50551TIP3 H163260 5.384 6.124 1.826 0.3222 -0.4521 -1.9519 +50551TIP3 H263261 5.508 6.047 1.785 1.2151 -0.7128 0.9823 +50552TIP3 OH263262 9.687 10.227 1.427 0.1818 -0.0333 -0.3730 +50552TIP3 H163263 9.635 10.147 1.440 -0.6221 0.5548 0.1275 +50552TIP3 H263264 9.735 10.238 1.509 -0.1063 0.2755 -0.2434 +50553TIP3 OH263265 7.648 5.488 22.114 -0.0753 -0.3886 -0.6677 +50553TIP3 H163266 7.554 5.491 22.135 -0.4007 -1.1265 -1.9416 +50553TIP3 H263267 7.677 5.404 22.148 -0.3800 -1.1321 -2.1638 +50554TIP3 OH263268 5.686 9.219 20.840 -0.1637 0.2346 -0.0152 +50554TIP3 H163269 5.605 9.170 20.856 0.2185 -0.8923 -1.4174 +50554TIP3 H263270 5.711 9.197 20.751 0.8060 1.8931 -0.1964 +50555TIP3 OH263271 2.185 1.957 21.695 -0.3930 0.2820 -0.6755 +50555TIP3 H163272 2.200 1.870 21.732 0.4225 0.7362 0.1171 +50555TIP3 H263273 2.252 1.965 21.627 0.4393 0.7782 0.1639 +50556TIP3 OH263274 9.295 5.771 22.894 0.2532 0.2222 0.2065 +50556TIP3 H163275 9.379 5.732 22.870 -0.3213 -0.1841 -1.2813 +50556TIP3 H263276 9.280 5.839 22.828 -0.5753 0.2923 0.4479 +50557TIP3 OH263277 0.667 2.161 20.355 0.0684 0.2068 0.0018 +50557TIP3 H163278 0.735 2.147 20.289 1.0573 0.8905 0.8454 +50557TIP3 H263279 0.714 2.183 20.435 -0.8822 -3.9146 1.9774 +50558TIP3 OH263280 6.015 4.250 1.834 -0.3662 0.1087 -0.1220 +50558TIP3 H163281 6.054 4.336 1.845 -1.4778 0.5757 0.3263 +50558TIP3 H263282 6.088 4.194 1.806 0.4026 1.1440 -0.2623 +50559TIP3 OH263283 6.139 8.524 2.458 -0.0106 -0.3727 -0.2826 +50559TIP3 H163284 6.200 8.471 2.510 -0.0615 -0.6670 -0.5242 +50559TIP3 H263285 6.187 8.606 2.441 0.2731 -0.5578 -0.3752 +50560TIP3 OH263286 5.320 10.838 22.497 0.0762 -0.2478 -0.3609 +50560TIP3 H163287 5.268 10.823 22.417 -0.1881 -0.6617 -0.1152 +50560TIP3 H263288 5.405 10.798 22.478 -0.7816 -2.6440 0.4782 +50561TIP3 OH263289 2.479 7.062 20.793 -0.4849 0.0851 -0.0571 +50561TIP3 H163290 2.438 7.057 20.707 -1.1172 1.1525 0.1636 +50561TIP3 H263291 2.408 7.085 20.853 0.1665 0.5832 0.5573 +50562TIP3 OH263292 8.717 7.697 2.206 0.1465 0.0756 0.1301 +50562TIP3 H163293 8.735 7.784 2.242 -0.0532 -0.4646 1.6233 +50562TIP3 H263294 8.793 7.645 2.231 -0.7942 -0.7624 1.3926 +50563TIP3 OH263295 7.078 2.469 21.202 0.1200 -0.9849 -0.0479 +50563TIP3 H163296 7.017 2.539 21.178 1.0883 -0.7535 -1.9972 +50563TIP3 H263297 7.160 2.493 21.159 1.3431 -1.7871 1.7371 +50564TIP3 OH263298 6.358 2.671 0.814 -0.2920 0.2071 0.2254 +50564TIP3 H163299 6.272 2.689 0.852 0.0846 1.3062 0.6172 +50564TIP3 H263300 6.348 2.694 0.721 -1.0805 -2.0384 -0.3110 +50565TIP3 OH263301 7.974 1.886 20.474 0.9143 0.0032 0.1873 +50565TIP3 H163302 7.962 1.791 20.471 0.7695 0.0165 0.2979 +50565TIP3 H263303 8.054 1.902 20.425 -0.3610 0.0586 -1.9833 +50566TIP3 OH263304 6.549 6.841 2.497 -0.1613 -0.2351 -0.0399 +50566TIP3 H163305 6.510 6.754 2.494 0.8812 -0.7291 0.3781 +50566TIP3 H263306 6.594 6.850 2.413 1.0821 -0.7677 0.5385 +50567TIP3 OH263307 8.321 6.577 19.571 -0.0454 0.3545 -0.1780 +50567TIP3 H163308 8.338 6.523 19.649 -1.1539 -0.8718 -0.7370 +50567TIP3 H263309 8.226 6.589 19.571 0.1163 1.8090 -0.4292 +50568TIP3 OH263310 5.966 3.199 3.754 -0.1796 -0.5791 0.4031 +50568TIP3 H163311 5.898 3.159 3.700 1.2527 -3.2709 0.3833 +50568TIP3 H263312 6.016 3.253 3.693 0.2070 -1.9827 -0.5863 +50569TIP3 OH263313 10.386 10.506 0.310 -0.3209 -0.9863 0.2778 +50569TIP3 H163314 10.351 10.457 0.235 -0.4262 -2.0439 0.9870 +50569TIP3 H263315 10.479 10.514 0.293 -0.6066 0.3226 -0.7956 +50570TIP3 OH263316 9.747 9.928 20.468 0.1595 -0.3777 -0.0339 +50570TIP3 H163317 9.753 9.886 20.383 -0.8351 2.2467 -1.5161 +50570TIP3 H263318 9.669 9.889 20.509 0.8372 -1.8892 -0.1295 +50571TIP3 OH263319 2.010 1.947 3.172 -0.0081 -0.1064 -0.0492 +50571TIP3 H163320 1.935 1.915 3.221 0.4140 -1.3257 -0.1635 +50571TIP3 H263321 1.973 1.999 3.101 -0.8061 -1.3279 -0.5630 +50572TIP3 OH263322 8.094 1.013 0.170 -0.1373 -0.5221 0.3755 +50572TIP3 H163323 8.111 1.084 0.108 -0.9169 -1.5858 -1.1418 +50572TIP3 H263324 8.006 1.030 0.203 0.3402 0.1319 1.3448 +50573TIP3 OH263325 8.659 5.664 4.503 0.1857 0.2576 -0.2451 +50573TIP3 H163326 8.598 5.703 4.566 1.2196 -0.2150 1.1209 +50573TIP3 H263327 8.653 5.570 4.520 0.2694 0.1014 -1.0664 +50574TIP3 OH263328 5.789 10.524 2.483 -0.5914 0.2129 0.7980 +50574TIP3 H163329 5.730 10.584 2.528 -0.6921 0.7067 0.0190 +50574TIP3 H263330 5.859 10.580 2.449 0.1814 -0.3278 1.4662 +50575TIP3 OH263331 2.912 4.273 22.755 0.0068 0.4578 0.7492 +50575TIP3 H163332 2.997 4.300 22.721 -0.4362 -1.1524 -1.8918 +50575TIP3 H263333 2.922 4.181 22.778 -0.7763 0.5033 1.3319 +50576TIP3 OH263334 1.263 4.715 22.865 0.3993 -0.2308 0.3880 +50576TIP3 H163335 1.293 4.636 22.821 -0.0342 0.0616 -0.4603 +50576TIP3 H263336 1.168 4.714 22.854 0.1592 -0.5863 2.0844 +50577TIP3 OH263337 8.996 10.268 22.389 0.0332 -0.4810 0.2935 +50577TIP3 H163338 9.028 10.238 22.304 1.9944 1.2127 0.3595 +50577TIP3 H263339 8.932 10.202 22.415 0.7244 -2.0187 -1.6539 +50578TIP3 OH263340 4.041 5.078 23.259 -0.4109 0.4554 -0.0919 +50578TIP3 H163341 4.010 4.989 23.271 -0.1617 0.1357 -1.5439 +50578TIP3 H263342 3.966 5.133 23.284 -0.9496 -0.1967 -0.2402 +50579TIP3 OH263343 11.016 6.971 3.983 0.8597 -0.2250 -0.5344 +50579TIP3 H163344 10.952 6.978 4.054 0.7321 0.3576 -0.7016 +50579TIP3 H263345 11.099 7.000 4.023 0.7249 0.4122 -0.6979 +50580TIP3 OH263346 8.888 0.444 22.030 -0.4299 1.0079 -0.1444 +50580TIP3 H163347 8.932 0.485 22.105 0.3485 -0.5229 0.2955 +50580TIP3 H263348 8.846 0.366 22.068 0.5583 -0.1754 -1.3843 +50581TIP3 OH263349 10.417 8.625 1.640 0.1203 0.0145 -0.1177 +50581TIP3 H163350 10.378 8.708 1.667 0.0779 0.6967 -2.1251 +50581TIP3 H263351 10.489 8.611 1.703 -0.5383 1.0010 0.8949 +50582TIP3 OH263352 11.098 0.705 21.096 -0.0201 0.3562 0.3198 +50582TIP3 H163353 11.095 0.721 21.001 -1.2177 2.2980 0.6408 +50582TIP3 H263354 11.035 0.634 21.110 0.7332 -0.4946 -0.3869 +50583TIP3 OH263355 5.332 4.753 21.285 0.2487 0.4396 0.1558 +50583TIP3 H163356 5.246 4.767 21.246 1.0684 0.5082 -1.7466 +50583TIP3 H263357 5.387 4.820 21.246 1.1422 0.5624 1.5484 +50584TIP3 OH263358 8.396 7.891 23.301 -0.3146 -0.6169 -0.0983 +50584TIP3 H163359 8.483 7.917 23.333 -0.9315 2.3785 -0.4929 +50584TIP3 H263360 8.394 7.925 23.211 -2.3650 0.7192 0.3964 +50585TIP3 OH263361 5.070 3.015 2.667 0.0709 0.2056 0.2104 +50585TIP3 H163362 5.165 3.027 2.668 0.0419 1.2617 -2.1185 +50585TIP3 H263363 5.057 2.921 2.682 1.5275 -0.0735 -0.1894 +50586TIP3 OH263364 1.752 8.168 22.773 -0.3005 -0.0955 -0.0972 +50586TIP3 H163365 1.699 8.152 22.695 -0.5806 2.7093 -0.5804 +50586TIP3 H263366 1.687 8.180 22.843 -0.1724 0.0544 -0.0029 +50587TIP3 OH263367 3.788 11.621 20.811 -0.5469 -0.0226 -0.2325 +50587TIP3 H163368 3.810 11.704 20.770 -2.1199 0.0356 -1.0617 +50587TIP3 H263369 3.783 11.640 20.905 1.9760 0.1107 -0.0818 +50588TIP3 OH263370 9.133 3.446 1.591 0.6619 -0.0553 0.1650 +50588TIP3 H163371 9.117 3.540 1.601 1.9546 0.0869 1.0665 +50588TIP3 H263372 9.047 3.406 1.605 0.5914 0.8148 2.7254 +50589TIP3 OH263373 7.083 2.029 18.973 -0.0443 -0.1070 -0.5268 +50589TIP3 H163374 7.151 2.093 18.952 0.2156 -1.1950 -3.6321 +50589TIP3 H263375 7.004 2.064 18.932 -0.3013 -0.9044 -0.7377 +50590TIP3 OH263376 8.536 7.634 3.814 -0.0031 0.2620 -0.1626 +50590TIP3 H163377 8.537 7.728 3.795 -0.2902 0.2245 -0.3657 +50590TIP3 H263378 8.449 7.605 3.788 -0.2189 0.1032 0.7207 +50591TIP3 OH263379 2.200 8.099 0.836 0.0932 0.0198 0.1241 +50591TIP3 H163380 2.241 8.126 0.918 -1.0197 -1.7176 1.3263 +50591TIP3 H263381 2.270 8.052 0.790 -0.1969 -2.2811 1.8297 +50592TIP3 OH263382 11.463 2.207 22.724 -0.3029 0.3125 0.1485 +50592TIP3 H163383 11.411 2.245 22.795 -2.6454 -1.3995 -0.5165 +50592TIP3 H263384 11.489 2.121 22.757 -1.2360 -0.4154 -0.9213 +50593TIP3 OH263385 5.053 9.486 1.321 -0.8551 -0.5750 0.0892 +50593TIP3 H163386 4.999 9.427 1.375 -0.5386 1.2600 2.5880 +50593TIP3 H263387 4.999 9.564 1.309 0.0080 -0.0057 -0.1754 +50594TIP3 OH263388 4.627 4.207 19.584 -0.3240 0.3063 -0.1227 +50594TIP3 H163389 4.592 4.128 19.624 0.9772 0.3886 1.2489 +50594TIP3 H263390 4.580 4.214 19.501 -0.8391 -1.5934 -0.0416 +50595TIP3 OH263391 8.380 11.613 20.854 -0.2965 -0.4656 -0.5813 +50595TIP3 H163392 8.331 11.606 20.772 -3.0670 0.7100 0.8254 +50595TIP3 H263393 8.401 11.523 20.878 0.4153 -0.8306 -2.4488 +50596TIP3 OH263394 2.864 8.084 3.291 0.1257 0.9178 0.1124 +50596TIP3 H163395 2.824 8.066 3.205 2.4107 0.6655 -0.9846 +50596TIP3 H263396 2.874 8.179 3.292 -0.5569 0.9954 0.4462 +50597TIP3 OH263397 7.998 1.178 0.692 -0.8280 0.4798 0.3673 +50597TIP3 H163398 8.028 1.200 0.603 -0.4006 0.3180 0.4661 +50597TIP3 H263399 7.924 1.119 0.679 -0.1023 -0.4018 0.1146 +50598TIP3 OH263400 11.681 11.552 1.547 0.2735 0.6012 0.4495 +50598TIP3 H163401 11.696 11.622 1.484 1.7346 -0.2584 -0.1951 +50598TIP3 H263402 11.599 11.511 1.519 0.9176 0.2135 -0.9244 +50599TIP3 OH263403 0.110 10.151 4.302 0.1259 0.3742 -0.4069 +50599TIP3 H163404 0.059 10.074 4.329 -0.0653 0.5295 -0.3246 +50599TIP3 H263405 0.044 10.217 4.280 0.2242 -0.1123 -2.4018 +50600TIP3 OH263406 6.525 4.853 21.612 -0.1677 0.2494 0.1096 +50600TIP3 H163407 6.583 4.853 21.688 -0.9107 0.1265 0.6926 +50600TIP3 H263408 6.446 4.898 21.643 -0.2268 0.7906 -0.7935 +50601TIP3 OH263409 7.244 10.705 21.922 0.1475 0.0043 -0.6712 +50601TIP3 H163410 7.230 10.625 21.971 3.2835 -0.5135 -0.4030 +50601TIP3 H263411 7.208 10.687 21.835 0.3566 -1.5051 -0.4596 +50602TIP3 OH263412 4.467 4.531 22.659 0.1300 -0.0392 -0.6077 +50602TIP3 H163413 4.373 4.529 22.643 0.1844 -1.2046 -0.8979 +50602TIP3 H263414 4.491 4.624 22.655 -1.1068 0.3238 0.1290 +50603TIP3 OH263415 0.161 10.661 22.219 -0.2995 0.1582 0.5147 +50603TIP3 H163416 0.116 10.740 22.248 0.8998 1.3300 -0.6708 +50603TIP3 H263417 0.091 10.600 22.196 -1.2444 0.9757 1.1587 +50604TIP3 OH263418 7.678 11.034 4.543 -0.4854 -0.2705 -0.1722 +50604TIP3 H163419 7.628 10.956 4.566 -2.7292 0.5099 -2.0660 +50604TIP3 H263420 7.622 11.107 4.568 -1.0291 0.6298 -3.5215 +50605TIP3 OH263421 1.234 10.328 22.636 0.1479 -0.0680 0.1123 +50605TIP3 H163422 1.304 10.322 22.701 -0.0849 0.2086 0.3883 +50605TIP3 H263423 1.164 10.376 22.680 -0.1021 -0.0847 -0.2637 +50606TIP3 OH263424 0.268 9.632 21.992 -0.0360 -0.3337 0.0070 +50606TIP3 H163425 0.272 9.539 22.014 0.8799 -0.1775 0.5385 +50606TIP3 H263426 0.224 9.634 21.907 0.5524 -1.3154 -0.3457 +50607TIP3 OH263427 3.057 9.541 21.197 -0.2322 -0.3093 0.4905 +50607TIP3 H163428 3.038 9.508 21.285 1.3378 -0.6506 0.7316 +50607TIP3 H263429 3.054 9.637 21.206 -1.5541 -0.3388 0.5451 +50608TIP3 OH263430 6.084 8.719 0.120 0.1677 -0.0795 0.0216 +50608TIP3 H163431 6.013 8.655 0.114 -1.8216 1.9955 -0.1184 +50608TIP3 H263432 6.089 8.740 0.213 -1.4671 1.8152 -0.2344 +50609TIP3 OH263433 3.192 3.457 20.789 0.0490 0.0701 0.1675 +50609TIP3 H163434 3.099 3.455 20.811 0.2007 0.0945 0.8562 +50609TIP3 H263435 3.236 3.425 20.868 0.5859 -0.6709 -0.4173 +50610TIP3 OH263436 3.060 8.285 21.370 -0.2685 0.4907 -0.0091 +50610TIP3 H163437 3.060 8.276 21.275 0.0800 -0.0692 0.0389 +50610TIP3 H263438 3.006 8.212 21.401 -0.7388 0.9191 0.2076 +50611TIP3 OH263439 9.328 5.251 23.550 0.2322 0.6169 -0.3070 +50611TIP3 H163440 9.239 5.223 23.569 -0.3362 1.3316 -1.7286 +50611TIP3 H263441 9.334 5.251 23.454 2.2065 -0.7391 -0.2499 +50612TIP3 OH263442 0.820 0.862 23.392 -0.2148 0.3453 -0.3077 +50612TIP3 H163443 0.856 0.822 23.313 -1.1436 -0.1917 -0.4714 +50612TIP3 H263444 0.743 0.910 23.362 -0.2791 0.5637 0.1953 +50613TIP3 OH263445 7.493 8.315 3.737 -0.1510 0.2047 -0.1177 +50613TIP3 H163446 7.468 8.400 3.701 -1.8847 -1.2388 -2.5940 +50613TIP3 H263447 7.431 8.253 3.698 -0.3999 -1.9659 3.2981 +50614TIP3 OH263448 4.310 6.387 0.107 -0.0731 0.1104 -0.5737 +50614TIP3 H163449 4.324 6.445 0.182 0.1293 -0.2834 -0.3040 +50614TIP3 H263450 4.269 6.309 0.144 -0.7314 0.2455 -0.9969 +50615TIP3 OH263451 7.296 10.763 20.955 -0.0096 -0.4093 0.5290 +50615TIP3 H163452 7.249 10.779 21.037 1.4420 0.3019 1.2591 +50615TIP3 H263453 7.318 10.670 20.957 -0.7659 -0.5893 0.5088 +50616TIP3 OH263454 1.955 3.855 3.291 -0.4659 -0.4335 -0.0473 +50616TIP3 H163455 2.033 3.884 3.244 -1.3542 0.1995 -1.1716 +50616TIP3 H263456 1.933 3.771 3.250 0.5151 -1.4139 1.3480 +50617TIP3 OH263457 4.340 4.405 1.279 -0.0384 0.2622 -0.7028 +50617TIP3 H163458 4.404 4.433 1.213 1.6640 -1.6681 0.0096 +50617TIP3 H263459 4.360 4.457 1.356 0.6305 -0.2528 -0.5198 +50618TIP3 OH263460 10.195 3.015 2.309 0.2353 -0.1213 -0.2904 +50618TIP3 H163461 10.203 3.093 2.365 -0.2600 0.6830 -1.2971 +50618TIP3 H263462 10.129 2.961 2.353 0.1242 0.3202 0.0962 +50619TIP3 OH263463 5.911 0.145 20.764 -0.1780 -0.0314 0.1390 +50619TIP3 H163464 5.870 0.124 20.680 1.0153 -3.8928 0.3229 +50619TIP3 H263465 5.864 0.090 20.828 -0.9687 2.6861 2.0870 +50620TIP3 OH263466 6.700 6.354 21.433 -0.5901 0.0083 -0.4790 +50620TIP3 H163467 6.678 6.266 21.403 -1.9504 0.1697 -0.0153 +50620TIP3 H263468 6.626 6.408 21.405 0.2617 1.0242 -0.8245 +50621TIP3 OH263469 4.733 2.127 22.777 0.4682 0.1021 -0.0655 +50621TIP3 H163470 4.684 2.149 22.856 -0.7373 -1.2679 -0.3795 +50621TIP3 H263471 4.763 2.211 22.742 2.5091 0.6600 2.7129 +50622TIP3 OH263472 3.913 7.327 0.394 0.0714 0.0814 0.1687 +50622TIP3 H163473 3.831 7.313 0.440 0.9785 -1.3910 1.4154 +50622TIP3 H263474 3.956 7.242 0.394 1.6116 0.8224 -0.4447 +50623TIP3 OH263475 2.280 10.664 1.608 0.3043 -0.2007 0.5312 +50623TIP3 H163476 2.334 10.585 1.613 2.2430 0.9941 -0.3923 +50623TIP3 H263477 2.214 10.643 1.541 1.8626 -0.4812 -1.0026 +50624TIP3 OH263478 8.162 11.125 2.837 0.2191 -0.8510 0.3698 +50624TIP3 H163479 8.159 11.182 2.760 0.3829 -1.6482 -0.2332 +50624TIP3 H263480 8.084 11.149 2.887 -0.6828 -1.3133 -0.7711 +50625TIP3 OH263481 8.503 4.101 23.437 0.2030 -0.1387 0.2614 +50625TIP3 H163482 8.581 4.154 23.419 -0.6707 1.2429 0.4280 +50625TIP3 H263483 8.459 4.094 23.353 0.7067 -1.2955 0.0756 +50626TIP3 OH263484 1.460 4.103 21.288 -0.9152 -0.4483 -0.4450 +50626TIP3 H163485 1.371 4.074 21.269 -1.4232 0.6734 0.1863 +50626TIP3 H263486 1.450 4.181 21.341 0.4395 0.2010 -1.0820 +50627TIP3 OH263487 0.509 5.166 1.955 0.7102 -0.5026 -0.1371 +50627TIP3 H163488 0.464 5.083 1.970 -0.8349 -0.2379 -2.7597 +50627TIP3 H263489 0.439 5.231 1.947 1.6901 0.4591 -1.3903 +50628TIP3 OH263490 3.727 7.505 23.123 -0.1698 -0.5184 0.3227 +50628TIP3 H163491 3.776 7.558 23.186 -0.6314 -1.1805 1.2612 +50628TIP3 H263492 3.779 7.509 23.042 0.9668 -0.4890 1.0377 +50629TIP3 OH263493 10.225 7.929 3.857 0.0362 0.3696 0.2740 +50629TIP3 H163494 10.227 8.011 3.807 -1.3232 -0.6954 -1.6557 +50629TIP3 H263495 10.247 7.861 3.794 -1.8609 -1.0666 1.0374 +50630TIP3 OH263496 9.673 1.866 22.103 0.0212 0.0280 0.7096 +50630TIP3 H163497 9.683 1.846 22.010 -0.0822 0.4316 0.6106 +50630TIP3 H263498 9.758 1.903 22.129 -0.1469 0.4696 0.6317 +50631TIP3 OH263499 9.138 10.966 20.461 0.5557 -0.6615 0.2581 +50631TIP3 H163500 9.045 10.982 20.475 0.5940 0.8918 -1.0068 +50631TIP3 H263501 9.181 11.014 20.531 0.4855 1.2754 -0.9646 +50632TIP3 OH263502 7.222 5.101 1.586 0.3344 -0.0468 0.0185 +50632TIP3 H163503 7.156 5.096 1.516 -0.7873 -1.7130 1.1297 +50632TIP3 H263504 7.177 5.145 1.658 0.9985 0.3072 0.2214 +50633TIP3 OH263505 6.775 6.568 21.198 -0.3664 -0.5875 -0.1894 +50633TIP3 H163506 6.856 6.575 21.147 -0.4859 -1.7953 -0.5880 +50633TIP3 H263507 6.705 6.573 21.133 -0.5475 -1.3199 -0.0583 +50634TIP3 OH263508 1.396 4.235 20.241 0.5905 0.3443 0.1721 +50634TIP3 H163509 1.487 4.266 20.236 1.0838 -1.2150 -2.4602 +50634TIP3 H263510 1.365 4.238 20.151 -1.2529 -1.1868 0.7046 +50635TIP3 OH263511 7.121 1.458 23.288 0.3072 0.0562 0.4493 +50635TIP3 H163512 7.047 1.438 23.345 1.5757 0.7619 2.4415 +50635TIP3 H263513 7.082 1.467 23.201 -1.6872 -1.2381 1.1265 +50636TIP3 OH263514 8.085 9.626 2.868 -0.4781 -0.3212 0.4614 +50636TIP3 H163515 8.171 9.667 2.862 -0.1251 -1.1960 -1.0648 +50636TIP3 H263516 8.026 9.686 2.823 -0.4260 -0.3328 0.3782 +50637TIP3 OH263517 7.649 8.972 1.961 -0.5290 -0.3841 0.0163 +50637TIP3 H163518 7.610 8.897 2.007 0.5532 -1.6819 -1.0799 +50637TIP3 H263519 7.583 9.041 1.969 -0.6180 -0.6740 3.0077 +50638TIP3 OH263520 10.631 2.679 22.778 -0.0440 -0.1598 0.0215 +50638TIP3 H163521 10.593 2.656 22.693 1.3615 1.0976 -1.0090 +50638TIP3 H263522 10.581 2.755 22.807 -0.4617 -0.5322 0.2910 +50639TIP3 OH263523 8.625 11.156 22.130 0.2797 -0.1908 0.3041 +50639TIP3 H163524 8.591 11.168 22.041 0.2273 0.7040 0.4295 +50639TIP3 H263525 8.677 11.235 22.147 -0.0430 -0.1491 1.2077 +50640TIP3 OH263526 11.467 7.596 2.677 -0.0807 0.0181 -0.4468 +50640TIP3 H163527 11.515 7.556 2.749 -0.3518 1.2379 0.4466 +50640TIP3 H263528 11.529 7.597 2.604 0.5346 -0.3033 0.0665 +50641TIP3 OH263529 7.574 9.513 3.149 -0.6195 -0.0020 -0.3245 +50641TIP3 H163530 7.493 9.463 3.164 -1.6294 0.9568 -2.1827 +50641TIP3 H263531 7.572 9.582 3.215 -1.6166 0.3412 -0.6912 +50642TIP3 OH263532 5.233 7.201 -0.032 -0.3973 -0.1436 -0.1738 +50642TIP3 H163533 5.290 7.255 0.023 1.1265 -0.3567 -1.4598 +50642TIP3 H263534 5.163 7.173 0.027 -0.5510 2.1695 0.8350 +50643TIP3 OH263535 4.824 3.102 1.060 0.2208 -0.2001 -0.7172 +50643TIP3 H163536 4.865 3.071 0.979 0.9701 1.0124 -0.8298 +50643TIP3 H263537 4.865 3.187 1.076 -1.7426 0.7516 -0.4356 +50644TIP3 OH263538 5.176 3.713 19.839 -0.1296 -0.0923 -0.3174 +50644TIP3 H163539 5.086 3.742 19.824 -0.0288 0.3816 -0.0154 +50644TIP3 H263540 5.202 3.758 19.920 0.6098 0.3116 -0.7778 +50645TIP3 OH263541 10.450 6.682 1.782 0.0903 0.6359 -0.6823 +50645TIP3 H163542 10.470 6.667 1.875 -0.4993 -2.6511 -0.9413 +50645TIP3 H263543 10.405 6.766 1.780 -0.5798 0.4437 2.1563 +50646TIP3 OH263544 9.471 5.814 21.907 -0.2217 -0.2370 -0.6119 +50646TIP3 H163545 9.536 5.759 21.863 1.7596 0.3315 1.4040 +50646TIP3 H263546 9.487 5.902 21.872 -0.8927 -0.3219 -1.1444 +50647TIP3 OH263547 11.442 8.084 2.679 -0.6164 0.3158 0.1698 +50647TIP3 H163548 11.459 8.076 2.585 1.1417 -2.3307 0.6101 +50647TIP3 H263549 11.424 7.995 2.708 -1.5183 1.1305 2.3202 +50648TIP3 OH263550 1.655 2.655 20.458 -0.1742 -0.5777 -0.1782 +50648TIP3 H163551 1.633 2.741 20.423 -1.6946 -0.5837 0.6977 +50648TIP3 H263552 1.683 2.672 20.548 1.4780 -0.8106 -0.6141 +50649TIP3 OH263553 6.069 10.587 3.085 0.7604 -0.2766 0.2323 +50649TIP3 H163554 6.154 10.592 3.129 0.9485 -0.2670 -0.1275 +50649TIP3 H263555 6.061 10.671 3.038 0.7065 -0.4132 -0.0079 +50650TIP3 OH263556 2.275 4.119 20.718 0.1247 -0.7463 -0.1009 +50650TIP3 H163557 2.311 4.201 20.685 0.2687 -0.5642 0.5052 +50650TIP3 H263558 2.191 4.143 20.757 0.4487 -0.7785 0.6344 +50651TIP3 OH263559 10.802 5.625 22.301 0.1242 -0.3481 0.4065 +50651TIP3 H163560 10.828 5.643 22.391 -1.8449 1.0120 0.7615 +50651TIP3 H263561 10.770 5.709 22.268 -2.1259 -1.4896 -0.5256 +50652TIP3 OH263562 9.817 4.214 4.244 0.2358 -0.4047 0.1629 +50652TIP3 H163563 9.886 4.280 4.236 2.1432 -2.1195 1.3752 +50652TIP3 H263564 9.856 4.145 4.298 -1.6082 -2.5721 -1.0783 +50653TIP3 OH263565 3.095 7.872 0.739 0.0820 0.1334 0.0391 +50653TIP3 H163566 3.038 7.845 0.811 0.2088 0.5123 0.2822 +50653TIP3 H263567 3.051 7.947 0.700 1.1758 1.4805 1.2495 +50654TIP3 OH263568 5.706 9.987 3.751 -0.3900 0.6888 -0.1249 +50654TIP3 H163569 5.679 9.962 3.839 0.5538 3.7056 1.1407 +50654TIP3 H263570 5.778 9.928 3.730 -1.1977 -0.6383 0.7327 +50655TIP3 OH263571 3.643 5.146 0.610 0.1724 0.1219 0.1178 +50655TIP3 H163572 3.721 5.126 0.558 2.0877 1.6722 2.1415 +50655TIP3 H263573 3.609 5.227 0.571 -0.2818 -0.4265 -0.6272 +50656TIP3 OH263574 4.151 5.596 0.153 -0.2365 -0.5161 -0.2283 +50656TIP3 H163575 4.073 5.652 0.143 0.2260 -0.0470 -1.5187 +50656TIP3 H263576 4.224 5.655 0.135 0.3555 -1.1787 -0.0016 +50657TIP3 OH263577 4.437 7.667 0.681 0.4687 0.2913 -0.6801 +50657TIP3 H163578 4.342 7.659 0.694 0.7131 0.2166 1.4672 +50657TIP3 H263579 4.461 7.587 0.633 -0.6080 0.5947 -1.7754 +50658TIP3 OH263580 7.066 8.070 22.943 -0.0394 0.1266 -0.2287 +50658TIP3 H163581 7.074 8.103 23.032 0.2752 -0.1205 -0.1634 +50658TIP3 H263582 7.016 8.137 22.897 -1.1355 -0.2491 0.3968 +50659TIP3 OH263583 10.659 0.411 3.241 -0.2489 0.4810 -0.1946 +50659TIP3 H163584 10.737 0.452 3.279 0.1828 0.2477 -0.8112 +50659TIP3 H263585 10.606 0.484 3.211 0.2808 0.6154 -0.8260 +50660TIP3 OH263586 1.325 5.768 21.776 0.1854 -0.2252 -0.2848 +50660TIP3 H163587 1.354 5.745 21.688 0.1397 0.5366 -0.5071 +50660TIP3 H263588 1.303 5.861 21.771 0.1337 -0.1822 0.5206 +50661TIP3 OH263589 4.587 2.813 0.738 -0.2969 0.1244 -0.2542 +50661TIP3 H163590 4.671 2.770 0.753 0.0920 0.9179 -0.1020 +50661TIP3 H263591 4.560 2.781 0.651 -0.2362 -0.7488 0.0344 +50662TIP3 OH263592 7.544 0.939 0.407 0.0927 -0.3488 -0.0573 +50662TIP3 H163593 7.549 0.984 0.492 -1.5898 -0.3492 0.0801 +50662TIP3 H263594 7.600 0.991 0.350 -0.7038 1.1561 0.4547 +50663TIP3 OH263595 10.648 8.758 0.274 -1.2820 0.3980 -0.3570 +50663TIP3 H163596 10.693 8.677 0.301 -0.4575 0.6947 -0.8038 +50663TIP3 H263597 10.650 8.756 0.178 2.1613 2.6971 -0.5189 +50664TIP3 OH263598 11.143 1.008 1.752 -0.6261 -0.5843 -0.3771 +50664TIP3 H163599 11.155 1.102 1.734 0.0528 -0.8094 -1.1597 +50664TIP3 H263600 11.083 0.978 1.685 0.4888 -1.0538 -1.1847 +50665TIP3 OH263601 2.769 1.434 3.129 0.3840 -0.1194 -0.1824 +50665TIP3 H163602 2.692 1.414 3.183 -0.3281 0.3934 -0.9811 +50665TIP3 H263603 2.733 1.480 3.053 1.5825 0.9289 -0.1362 +50666TIP3 OH263604 7.726 6.717 21.223 0.5327 0.4597 -0.1671 +50666TIP3 H163605 7.643 6.679 21.192 0.0886 0.2865 1.1501 +50666TIP3 H263606 7.783 6.642 21.237 0.3755 0.4373 0.3954 +50667TIP3 OH263607 2.284 1.008 3.484 0.4889 -0.1931 0.2614 +50667TIP3 H163608 2.281 0.916 3.457 1.7875 -0.6566 1.5707 +50667TIP3 H263609 2.357 1.013 3.545 -0.1702 1.5168 0.9826 +50668TIP3 OH263610 8.924 7.108 19.510 -0.3818 -0.5151 -0.0567 +50668TIP3 H163611 8.863 7.098 19.437 -0.3171 0.7716 -0.3102 +50668TIP3 H263612 8.868 7.107 19.588 -0.7333 0.5459 -0.2805 +50669TIP3 OH263613 0.292 5.800 2.080 0.1050 -0.1356 0.0368 +50669TIP3 H163614 0.259 5.854 2.152 -0.7447 -1.2511 0.5089 +50669TIP3 H263615 0.379 5.773 2.108 -0.3618 -0.8661 0.8299 +50670TIP3 OH263616 0.833 3.996 2.374 -0.0467 -0.8950 -0.2557 +50670TIP3 H163617 0.750 4.042 2.373 -0.6927 -1.9787 0.7422 +50670TIP3 H263618 0.881 4.033 2.448 -0.0432 -0.9272 -0.2415 +50671TIP3 OH263619 1.899 6.099 3.272 -0.4805 -0.2469 0.0299 +50671TIP3 H163620 1.904 6.078 3.178 2.2017 0.0438 0.0294 +50671TIP3 H263621 1.806 6.112 3.289 -0.9328 1.1332 -2.9112 +50672TIP3 OH263622 10.948 9.918 4.448 -0.6257 -0.4923 -0.6307 +50672TIP3 H163623 10.932 9.896 4.356 -0.3553 -2.2222 -0.2876 +50672TIP3 H263624 11.039 9.891 4.464 -0.1191 1.2662 -0.2463 +50673TIP3 OH263625 6.115 11.055 2.499 0.6608 0.2637 0.6726 +50673TIP3 H163626 6.074 11.004 2.569 -2.6463 0.9666 -0.5647 +50673TIP3 H263627 6.160 11.126 2.544 -1.5739 0.8324 2.1763 +50674TIP3 OH263628 0.961 9.163 2.475 0.6255 -0.5280 0.3114 +50674TIP3 H163629 0.879 9.189 2.433 0.5457 0.1366 0.8544 +50674TIP3 H263630 0.964 9.068 2.466 -0.6686 -0.6606 1.1398 +50675TIP3 OH263631 9.659 2.476 2.152 -0.0785 -0.3094 0.4082 +50675TIP3 H163632 9.634 2.505 2.240 -1.0235 2.4511 -0.6591 +50675TIP3 H263633 9.744 2.517 2.137 0.3396 -1.2298 0.2049 +50676TIP3 OH263634 2.545 9.636 19.124 0.6683 0.2417 -0.0049 +50676TIP3 H163635 2.546 9.551 19.079 2.0353 -0.2167 0.8395 +50676TIP3 H263636 2.453 9.659 19.128 -0.0045 -2.3200 1.7765 +50677TIP3 OH263637 10.583 4.887 19.618 0.0529 0.3617 -0.6958 +50677TIP3 H163638 10.626 4.803 19.632 -0.5049 0.2653 0.5424 +50677TIP3 H263639 10.529 4.874 19.540 0.0080 -0.4015 -0.5393 +50678TIP3 OH263640 8.358 4.159 4.070 0.5730 0.2542 0.5847 +50678TIP3 H163641 8.406 4.105 4.134 0.7255 -0.6020 -0.2251 +50678TIP3 H263642 8.417 4.164 3.995 -0.2719 -0.1431 -0.1225 +50679TIP3 OH263643 1.853 2.511 1.537 -0.1183 0.0645 0.5663 +50679TIP3 H163644 1.765 2.474 1.544 0.7578 -2.3756 -0.3652 +50679TIP3 H263645 1.884 2.517 1.627 -0.5014 -1.0409 0.7874 +50680TIP3 OH263646 8.297 7.206 0.688 0.2188 -0.1703 -0.0828 +50680TIP3 H163647 8.235 7.229 0.757 0.4125 -0.3352 0.1481 +50680TIP3 H263648 8.256 7.132 0.642 0.9275 -1.3007 1.0408 +50681TIP3 OH263649 1.632 9.194 0.393 -0.6320 -0.2679 -0.4153 +50681TIP3 H163650 1.599 9.107 0.414 -2.5564 0.3253 -0.7673 +50681TIP3 H263651 1.563 9.254 0.423 0.1960 1.0817 -1.0730 +50682TIP3 OH263652 0.488 6.584 21.630 0.8558 0.4628 -0.1519 +50682TIP3 H163653 0.512 6.639 21.555 1.1753 -0.6601 -0.9051 +50682TIP3 H263654 0.571 6.564 21.673 0.8578 -0.2981 -0.5085 +50683TIP3 OH263655 11.687 9.803 0.648 0.1839 -0.1766 -0.5424 +50683TIP3 H163656 11.759 9.785 0.709 -0.9438 -1.3093 0.5148 +50683TIP3 H263657 11.612 9.823 0.705 -0.1722 1.7692 -1.6297 +50684TIP3 OH263658 2.931 10.124 22.624 0.2916 0.3265 0.3520 +50684TIP3 H163659 2.919 10.181 22.548 -0.6323 0.0655 0.2944 +50684TIP3 H263660 3.026 10.120 22.636 0.3738 2.0777 0.5179 +50685TIP3 OH263661 9.833 10.466 3.283 -0.0227 0.0394 0.7402 +50685TIP3 H163662 9.926 10.469 3.308 0.4186 0.5780 -0.8419 +50685TIP3 H263663 9.829 10.402 3.212 -0.3537 1.8666 -0.9865 +50686TIP3 OH263664 3.307 1.382 0.779 0.4934 0.3306 0.0712 +50686TIP3 H163665 3.215 1.361 0.759 0.1641 2.3390 -0.7678 +50686TIP3 H263666 3.304 1.422 0.866 1.4576 -4.9461 2.9526 +50687TIP3 OH263667 10.356 10.229 3.155 0.2686 -0.0871 -0.5006 +50687TIP3 H163668 10.311 10.209 3.073 -0.7591 2.9265 -0.7775 +50687TIP3 H263669 10.448 10.239 3.129 0.3481 -1.4713 -0.8203 +50688TIP3 OH263670 10.200 0.225 23.216 -0.5551 -0.1102 0.6757 +50688TIP3 H163671 10.238 0.206 23.130 -2.4831 -0.8886 -0.0392 +50688TIP3 H263672 10.275 0.257 23.268 0.7610 -0.1565 -1.0911 +50689TIP3 OH263673 5.868 2.154 3.455 -0.3993 0.2915 0.0112 +50689TIP3 H163674 5.864 2.123 3.546 0.4021 -0.6512 -0.2649 +50689TIP3 H263675 5.951 2.202 3.450 -0.0446 -0.3643 -0.4391 +50690TIP3 OH263676 4.816 7.883 20.131 -0.5173 0.1950 -0.5166 +50690TIP3 H163677 4.879 7.831 20.181 -0.6836 0.1090 -0.3974 +50690TIP3 H263678 4.804 7.834 20.050 -0.9459 -0.1330 -0.2532 +50691TIP3 OH263679 9.076 3.154 0.411 0.7013 -0.5647 0.4202 +50691TIP3 H163680 9.048 3.079 0.463 -1.1860 -0.2228 0.0004 +50691TIP3 H263681 9.067 3.229 0.469 2.8707 -0.6348 0.9337 +50692TIP3 OH263682 8.052 1.932 23.074 -0.0792 0.0345 -0.2094 +50692TIP3 H163683 7.992 1.909 23.145 0.1253 -0.3502 -0.1568 +50692TIP3 H263684 8.139 1.929 23.114 0.1929 -1.6947 -0.8084 +50693TIP3 OH263685 9.051 3.981 0.368 -0.3707 0.0808 0.3371 +50693TIP3 H163686 9.071 3.950 0.279 0.6068 -0.6549 0.7891 +50693TIP3 H263687 8.969 3.938 0.391 0.6403 -1.7778 0.7159 +50694TIP3 OH263688 3.998 8.255 4.189 0.0630 -0.5932 0.1344 +50694TIP3 H163689 3.999 8.191 4.260 1.9868 -0.1384 0.5572 +50694TIP3 H263690 3.905 8.273 4.175 -0.3878 -0.7584 2.4748 +50695TIP3 OH263691 11.281 5.106 3.772 -0.3415 0.5085 -0.0157 +50695TIP3 H163692 11.289 5.141 3.684 -1.2767 0.5764 -0.0889 +50695TIP3 H263693 11.352 5.147 3.821 0.9257 -0.4422 -0.9958 +50696TIP3 OH263694 8.623 3.769 1.701 -0.0786 -0.2418 -0.2917 +50696TIP3 H163695 8.557 3.735 1.762 0.0947 -1.2688 -0.6613 +50696TIP3 H263696 8.707 3.747 1.742 0.0943 -2.8167 -1.8031 +50697TIP3 OH263697 2.046 11.403 0.470 0.0872 -0.5006 -0.1970 +50697TIP3 H163698 1.976 11.361 0.520 -0.3805 0.1495 -0.2938 +50697TIP3 H263699 2.036 11.369 0.381 0.4657 -1.1027 -0.0132 +50698TIP3 OH263700 0.542 0.922 2.267 -0.5524 0.1318 0.0844 +50698TIP3 H163701 0.498 0.991 2.215 0.5914 0.5632 -0.3387 +50698TIP3 H263702 0.635 0.938 2.254 -0.2535 -0.5853 1.2220 +50699TIP3 OH263703 11.190 8.843 21.327 0.0187 -0.2334 -0.4355 +50699TIP3 H163704 11.187 8.877 21.416 1.8004 0.8847 -0.7447 +50699TIP3 H263705 11.193 8.748 21.337 -1.1524 -0.1764 0.6208 +50700TIP3 OH263706 1.902 11.605 21.614 -0.6957 0.6869 0.6502 +50700TIP3 H163707 1.910 11.672 21.546 0.1568 1.8226 1.8198 +50700TIP3 H263708 1.897 11.523 21.566 0.5889 1.3943 -0.7799 +50701TIP3 OH263709 10.429 2.824 20.895 0.5876 0.3626 -0.5259 +50701TIP3 H163710 10.366 2.828 20.823 0.3432 1.6101 -0.2574 +50701TIP3 H263711 10.481 2.903 20.886 -0.6090 1.5029 1.7006 +50702TIP3 OH263712 2.761 10.625 20.355 -0.0001 0.1410 -0.2837 +50702TIP3 H163713 2.834 10.673 20.318 1.5234 -0.9058 1.2182 +50702TIP3 H263714 2.801 10.550 20.400 -2.0521 -0.9411 -0.1077 +50703TIP3 OH263715 2.593 7.329 20.544 -0.0577 -0.0717 -0.2650 +50703TIP3 H163716 2.520 7.325 20.606 1.1515 0.6965 1.3006 +50703TIP3 H263717 2.572 7.402 20.486 0.0846 1.0629 1.0675 +50704TIP3 OH263718 10.505 2.539 3.141 -0.3330 -0.3886 0.6022 +50704TIP3 H163719 10.561 2.593 3.196 -0.8516 0.9550 -0.1452 +50704TIP3 H263720 10.445 2.601 3.099 0.6753 -1.1864 -2.2633 +50705TIP3 OH263721 10.831 1.185 20.438 0.0332 -0.2213 -0.3437 +50705TIP3 H163722 10.781 1.180 20.356 -0.0295 2.4474 -0.5473 +50705TIP3 H263723 10.765 1.175 20.507 -0.4806 0.9643 -0.6308 +50706TIP3 OH263724 3.688 7.506 21.294 0.3482 0.5443 0.1582 +50706TIP3 H163725 3.769 7.526 21.246 0.0915 1.4674 0.0947 +50706TIP3 H263726 3.660 7.590 21.330 0.1158 -0.0043 1.2846 +50707TIP3 OH263727 3.231 3.020 1.634 0.2751 0.1743 -0.4324 +50707TIP3 H163728 3.223 2.928 1.659 1.7710 0.2878 0.5975 +50707TIP3 H263729 3.310 3.024 1.581 -0.2307 0.7485 -1.1682 +50708TIP3 OH263730 7.817 7.465 0.333 0.5828 -0.1487 0.3908 +50708TIP3 H163731 7.832 7.535 0.269 1.7547 -0.6669 0.0589 +50708TIP3 H263732 7.826 7.385 0.281 -2.2956 -0.5836 0.4235 +50709TIP3 OH263733 0.388 1.806 23.500 0.0864 -0.2466 0.3563 +50709TIP3 H163734 0.297 1.836 23.497 0.6905 1.6284 -1.4517 +50709TIP3 H263735 0.394 1.739 23.432 -0.0649 -0.8244 0.9007 +50710TIP3 OH263736 5.767 11.587 0.206 -0.0653 -0.4257 0.5691 +50710TIP3 H163737 5.850 11.633 0.220 -0.3508 0.1732 0.3544 +50710TIP3 H263738 5.788 11.518 0.143 -0.0866 0.8638 -0.8998 +50711TIP3 OH263739 2.504 7.793 20.646 -0.2533 -0.0757 -0.4500 +50711TIP3 H163740 2.539 7.861 20.704 0.2466 -0.7694 0.0790 +50711TIP3 H263741 2.409 7.801 20.654 -0.1942 -0.2696 0.6168 +50712TIP3 OH263742 8.758 11.601 0.033 -0.4199 -0.0127 -0.7389 +50712TIP3 H163743 8.700 11.554 0.093 0.9159 0.5932 1.0971 +50712TIP3 H263744 8.698 11.652 -0.022 -1.6919 -0.4076 0.2139 +50713TIP3 OH263745 8.877 5.955 20.860 -0.6434 0.2625 -0.0245 +50713TIP3 H163746 8.922 5.871 20.863 -0.1799 0.5275 0.6567 +50713TIP3 H263747 8.834 5.963 20.946 0.1679 1.1745 0.3188 +50714TIP3 OH263748 0.623 5.620 23.031 -0.5733 -0.0920 -0.0221 +50714TIP3 H163749 0.694 5.627 23.095 -0.8943 0.1288 0.3163 +50714TIP3 H263750 0.628 5.530 22.999 0.2871 0.1125 -0.5087 +50715TIP3 OH263751 0.434 10.948 3.574 -0.3685 -0.2466 -0.0591 +50715TIP3 H163752 0.417 10.856 3.593 1.1984 -0.4549 0.5201 +50715TIP3 H263753 0.511 10.969 3.627 -0.4805 1.2966 -0.4675 +50716TIP3 OH263754 7.756 2.004 22.376 0.7548 -0.1825 0.1089 +50716TIP3 H163755 7.678 1.958 22.405 0.0475 1.1323 0.3532 +50716TIP3 H263756 7.781 1.959 22.295 -1.9362 1.0941 -1.5804 +50717TIP3 OH263757 0.604 0.879 0.926 0.1637 0.4241 0.3204 +50717TIP3 H163758 0.608 0.827 1.006 1.3445 0.0416 0.0271 +50717TIP3 H263759 0.622 0.816 0.856 2.0552 1.2631 -0.0116 +50718TIP3 OH263760 0.491 0.736 22.960 -0.5383 -0.1132 -0.4488 +50718TIP3 H163761 0.405 0.718 22.923 -1.0822 0.6891 0.4108 +50718TIP3 H263762 0.544 0.660 22.936 -1.5654 -0.7526 -0.7045 +50719TIP3 OH263763 1.683 0.857 19.432 0.3624 -0.6142 0.0705 +50719TIP3 H163764 1.734 0.899 19.363 1.0194 -0.1694 0.8184 +50719TIP3 H263765 1.665 0.770 19.398 1.4581 -0.7157 -0.2959 +50720TIP3 OH263766 5.075 5.241 22.550 0.5459 -0.0369 -0.0296 +50720TIP3 H163767 5.140 5.172 22.546 1.4967 0.8555 -0.4979 +50720TIP3 H263768 5.122 5.317 22.585 -0.5495 0.2891 0.7851 +50721TIP3 OH263769 1.646 0.493 0.259 -0.1025 -0.2728 -0.0278 +50721TIP3 H163770 1.741 0.484 0.252 -0.0459 0.2829 -0.0670 +50721TIP3 H263771 1.612 0.437 0.190 0.1967 -0.4937 0.0001 +50722TIP3 OH263772 8.936 3.054 3.776 -1.1859 0.1996 0.1962 +50722TIP3 H163773 8.905 3.132 3.822 -1.1165 -0.0735 0.7175 +50722TIP3 H263774 8.877 2.984 3.805 -3.0385 0.5461 -2.3721 +50723TIP3 OH263775 0.633 2.975 21.660 0.2437 -1.2925 0.5294 +50723TIP3 H163776 0.712 2.941 21.618 0.1798 0.2479 -0.9438 +50723TIP3 H263777 0.573 2.901 21.662 0.4793 -1.6107 -1.5941 +50724TIP3 OH263778 1.745 5.719 21.392 0.3850 0.0644 0.2761 +50724TIP3 H163779 1.736 5.650 21.326 1.2421 -0.9578 1.1888 +50724TIP3 H263780 1.689 5.789 21.361 -2.0688 -1.7743 0.2595 +50725TIP3 OH263781 1.558 5.591 20.660 -0.0718 -0.2046 0.1461 +50725TIP3 H163782 1.643 5.631 20.677 0.3168 -1.5589 1.5875 +50725TIP3 H263783 1.574 5.529 20.589 0.3958 -1.2058 1.1102 +50726TIP3 OH263784 4.312 7.978 2.392 0.4557 -0.1881 -0.2301 +50726TIP3 H163785 4.283 7.987 2.301 -0.4092 -1.0954 -0.0617 +50726TIP3 H263786 4.379 7.910 2.389 1.4719 0.7965 -0.3858 +50727TIP3 OH263787 0.547 9.193 3.964 0.0177 -0.5712 -0.4612 +50727TIP3 H163788 0.556 9.207 3.870 -0.2438 0.3732 -0.3613 +50727TIP3 H263789 0.495 9.113 3.972 -1.0394 0.0231 -1.1489 +50728TIP3 OH263790 7.922 11.571 0.726 0.2029 -0.5398 0.0364 +50728TIP3 H163791 7.882 11.598 0.809 0.5006 -3.2483 1.1707 +50728TIP3 H263792 7.850 11.574 0.663 -1.0287 -1.9702 1.2813 +50729TIP3 OH263793 1.990 6.889 0.985 0.2134 -0.5827 0.5828 +50729TIP3 H163794 1.952 6.810 1.023 -1.2910 -0.1761 0.0154 +50729TIP3 H263795 2.012 6.944 1.060 0.6110 -1.2478 0.9566 +50730TIP3 OH263796 9.727 1.679 3.274 0.6134 1.0928 0.2765 +50730TIP3 H163797 9.764 1.607 3.224 -2.3128 -1.2544 1.2001 +50730TIP3 H263798 9.753 1.662 3.365 1.5955 2.4126 0.2728 +50731TIP3 OH263799 11.240 9.199 21.408 0.3103 -0.3759 -1.0144 +50731TIP3 H163800 11.288 9.281 21.399 0.8183 -0.8551 -3.3715 +50731TIP3 H263801 11.166 9.220 21.465 0.9061 1.4805 -0.8702 +50732TIP3 OH263802 4.859 10.955 20.271 0.3399 0.6054 -0.0387 +50732TIP3 H163803 4.938 10.900 20.262 1.0399 1.7197 -1.1134 +50732TIP3 H263804 4.890 11.043 20.251 -1.1791 1.0790 -0.3699 +50733TIP3 OH263805 8.484 6.851 4.198 0.1983 -0.1443 -0.3715 +50733TIP3 H163806 8.513 6.937 4.167 0.6763 0.7891 2.3444 +50733TIP3 H263807 8.558 6.818 4.249 -0.2148 -1.9240 -0.8628 +50734TIP3 OH263808 10.911 3.568 0.411 0.3914 0.0353 -0.6551 +50734TIP3 H163809 10.933 3.578 0.504 -2.5081 1.3035 -0.0130 +50734TIP3 H263810 10.941 3.650 0.371 0.2931 0.1181 -0.5590 +50735TIP3 OH263811 11.195 1.212 0.934 -0.5001 -0.3572 0.1300 +50735TIP3 H163812 11.257 1.147 0.903 -1.4797 -1.9047 1.2688 +50735TIP3 H263813 11.240 1.296 0.923 1.8104 -1.4119 0.9148 +50736TIP3 OH263814 3.208 3.416 3.693 0.0451 -0.2514 -0.5681 +50736TIP3 H163815 3.144 3.379 3.754 1.6525 -1.4755 0.4749 +50736TIP3 H263816 3.237 3.341 3.641 0.8362 0.2107 -0.8094 +50737TIP3 OH263817 3.683 7.367 0.616 -0.3238 -0.2646 -0.1055 +50737TIP3 H163818 3.644 7.281 0.602 -2.5739 0.2940 1.9661 +50737TIP3 H263819 3.699 7.371 0.710 0.9692 1.1420 -0.3419 +50738TIP3 OH263820 3.411 5.152 3.320 -0.1914 0.0965 0.4957 +50738TIP3 H163821 3.437 5.114 3.235 -0.3392 -1.2389 1.0209 +50738TIP3 H263822 3.344 5.216 3.297 0.7005 0.7104 -0.5139 +50739TIP3 OH263823 0.538 7.862 22.157 -0.1859 0.4118 0.2106 +50739TIP3 H163824 0.456 7.911 22.169 -0.1011 0.8568 -0.8499 +50739TIP3 H263825 0.554 7.820 22.241 1.0245 4.1599 2.0984 +50740TIP3 OH263826 1.088 5.935 21.622 0.2151 -0.1370 -0.1551 +50740TIP3 H163827 1.133 5.991 21.685 0.2140 -0.7084 0.3603 +50740TIP3 H263828 1.064 5.856 21.672 1.4582 -1.2244 -1.2010 +50741TIP3 OH263829 3.225 0.429 21.497 -0.1786 -0.9726 0.0407 +50741TIP3 H163830 3.287 0.356 21.500 1.0001 0.0067 0.2403 +50741TIP3 H263831 3.261 0.489 21.431 0.3195 0.6691 1.7280 +50742TIP3 OH263832 8.445 3.070 23.129 -0.5140 -0.5083 0.3052 +50742TIP3 H163833 8.421 3.084 23.038 1.3220 0.2964 -0.0966 +50742TIP3 H263834 8.536 3.100 23.135 -0.5221 -0.7479 2.3509 +50743TIP3 OH263835 9.319 2.644 3.498 -0.3363 0.3582 0.2027 +50743TIP3 H163836 9.299 2.550 3.495 -1.8468 0.6206 1.1288 +50743TIP3 H263837 9.336 2.662 3.591 -0.2019 1.0336 0.0521 +50744TIP3 OH263838 7.545 8.695 22.980 0.4223 -0.5788 -0.3533 +50744TIP3 H163839 7.476 8.628 22.985 -0.8441 0.6212 -1.0272 +50744TIP3 H263840 7.550 8.718 22.887 -0.5053 1.5387 0.0557 +50745TIP3 OH263841 2.612 10.104 21.186 -0.1303 0.2063 0.0456 +50745TIP3 H163842 2.639 10.034 21.126 -0.7877 0.0276 -0.0497 +50745TIP3 H263843 2.529 10.074 21.222 0.9811 -0.4179 2.2576 +50746TIP3 OH263844 8.309 11.607 23.157 0.3759 0.2965 -0.5936 +50746TIP3 H163845 8.293 11.650 23.241 -0.1080 0.3097 -0.6890 +50746TIP3 H263846 8.263 11.662 23.093 -1.7800 -1.2627 -0.5238 +50747TIP3 OH263847 10.579 1.362 21.499 -0.0835 0.0570 0.1011 +50747TIP3 H163848 10.490 1.352 21.535 0.8469 1.5517 3.2169 +50747TIP3 H263849 10.569 1.425 21.428 -1.7337 -1.1932 -0.8487 +50748TIP3 OH263850 10.908 10.801 0.265 0.1184 0.3499 0.3298 +50748TIP3 H163851 10.994 10.761 0.282 -0.0401 -0.7726 -1.3079 +50748TIP3 H263852 10.913 10.830 0.174 -0.1302 3.3055 1.1433 +50749TIP3 OH263853 4.617 6.364 20.387 -0.3421 0.3328 0.1828 +50749TIP3 H163854 4.703 6.378 20.350 1.0351 -1.5535 2.3788 +50749TIP3 H263855 4.601 6.440 20.442 0.7421 -0.0753 1.1014 +50750TIP3 OH263856 9.642 10.611 22.564 0.1960 0.1795 -0.5429 +50750TIP3 H163857 9.732 10.635 22.586 0.3197 0.8580 -1.6999 +50750TIP3 H263858 9.611 10.561 22.640 0.4838 2.6314 1.3071 +50751TIP3 OH263859 1.813 7.514 22.847 -0.4797 0.5030 0.0973 +50751TIP3 H163860 1.894 7.539 22.892 -0.6461 -0.3235 0.8978 +50751TIP3 H263861 1.837 7.438 22.795 -0.1512 1.8034 -1.7370 +50752TIP3 OH263862 6.321 1.580 22.010 -0.1257 0.0275 0.3359 +50752TIP3 H163863 6.380 1.604 21.939 -0.1424 0.5699 0.5001 +50752TIP3 H263864 6.338 1.487 22.026 -0.1480 -0.1083 -0.3994 +50753TIP3 OH263865 1.058 5.424 19.380 0.1510 -0.1408 -0.5380 +50753TIP3 H163866 1.100 5.453 19.299 -0.1640 0.9993 -0.3068 +50753TIP3 H263867 0.976 5.384 19.352 1.4243 -2.6277 -1.0182 +50754TIP3 OH263868 -0.011 1.269 22.326 -0.5413 -0.0279 -0.1472 +50754TIP3 H163869 0.051 1.264 22.398 -0.6847 -0.0955 -0.0287 +50754TIP3 H263870 -0.019 1.180 22.293 1.7679 0.4013 -2.1689 +50755TIP3 OH263871 10.579 8.371 23.422 0.0004 0.1478 -0.7491 +50755TIP3 H163872 10.609 8.324 23.344 -0.5672 0.2400 -1.0303 +50755TIP3 H263873 10.647 8.356 23.487 -1.1482 -3.0023 -0.0862 +50756TIP3 OH263874 10.701 0.883 20.990 -0.4062 -0.5570 -0.0555 +50756TIP3 H163875 10.643 0.956 21.012 -1.7002 -1.1426 -1.3332 +50756TIP3 H263876 10.789 0.917 21.003 -0.8831 1.8835 -2.2611 +50757TIP3 OH263877 2.710 4.411 23.381 -0.0922 -0.1867 0.2646 +50757TIP3 H163878 2.670 4.480 23.434 -1.1701 -1.2036 0.8243 +50757TIP3 H263879 2.760 4.458 23.314 0.1232 1.1308 1.2925 +50758TIP3 OH263880 3.170 11.098 3.499 -0.0006 0.1233 0.4927 +50758TIP3 H163881 3.133 11.149 3.572 0.2246 -0.8441 1.3006 +50758TIP3 H263882 3.109 11.025 3.487 0.2953 -0.0658 0.1267 +50759TIP3 OH263883 8.538 5.503 1.521 0.0916 0.3944 0.1789 +50759TIP3 H163884 8.594 5.551 1.582 0.8035 0.7490 -0.7251 +50759TIP3 H263885 8.526 5.417 1.562 1.3360 0.2976 0.3777 +50760TIP3 OH263886 3.846 6.886 20.910 0.1443 -0.1731 0.2496 +50760TIP3 H163887 3.889 6.912 20.828 -1.1733 2.4118 0.2593 +50760TIP3 H263888 3.754 6.875 20.886 -0.3498 1.1241 1.4231 +50761TIP3 OH263889 0.326 1.460 0.685 -0.1357 -0.2921 -0.5915 +50761TIP3 H163890 0.408 1.443 0.638 0.3512 -1.1342 0.5145 +50761TIP3 H263891 0.330 1.553 0.707 1.3423 -0.6336 0.8581 +50762TIP3 OH263892 1.989 2.818 22.778 -0.0800 0.1965 0.3584 +50762TIP3 H163893 2.054 2.750 22.764 -0.3576 0.1399 -0.7730 +50762TIP3 H263894 2.040 2.898 22.790 0.2083 0.2169 -0.8947 +50763TIP3 OH263895 8.415 0.836 21.195 -0.0809 0.4850 -0.2186 +50763TIP3 H163896 8.467 0.756 21.194 -0.4406 0.2384 0.3156 +50763TIP3 H263897 8.414 0.864 21.287 2.1944 2.5583 -0.7048 +50764TIP3 OH263898 3.362 1.611 21.074 -0.6351 0.0797 0.3165 +50764TIP3 H163899 3.333 1.520 21.086 -0.2630 0.0691 1.2603 +50764TIP3 H263900 3.458 1.606 21.075 -0.6131 0.4914 0.4634 +50765TIP3 OH263901 0.874 2.893 3.382 0.3739 0.2556 0.2768 +50765TIP3 H163902 0.876 2.818 3.321 -0.0897 0.3299 0.1624 +50765TIP3 H263903 0.834 2.858 3.462 -0.5739 0.5550 -0.0415 +50766TIP3 OH263904 7.059 7.380 21.487 0.2265 0.4247 0.1181 +50766TIP3 H163905 7.155 7.377 21.482 0.3138 -0.0506 1.7762 +50766TIP3 H263906 7.039 7.471 21.510 0.3566 0.1873 1.1725 +50767TIP3 OH263907 5.330 2.871 21.048 0.6945 0.0474 0.3441 +50767TIP3 H163908 5.388 2.945 21.029 0.1648 0.6258 0.9135 +50767TIP3 H263909 5.383 2.813 21.104 0.2823 1.2705 2.0681 +50768TIP3 OH263910 2.161 9.604 1.900 -0.1493 -0.5370 -0.4910 +50768TIP3 H163911 2.161 9.610 1.804 2.1382 -0.3264 -0.5322 +50768TIP3 H263912 2.253 9.611 1.924 -0.8483 4.0173 1.9973 +50769TIP3 OH263913 6.189 4.455 22.932 -0.2175 -0.6328 0.0901 +50769TIP3 H163914 6.281 4.439 22.954 0.0674 1.5692 0.7304 +50769TIP3 H263915 6.152 4.496 23.010 -1.3112 0.0076 -0.7315 +50770TIP3 OH263916 2.425 1.191 1.314 0.0002 -0.0564 -0.3239 +50770TIP3 H163917 2.371 1.218 1.240 -1.3246 1.4316 1.1185 +50770TIP3 H263918 2.515 1.201 1.282 -0.5225 1.0423 -1.5676 +50771TIP3 OH263919 7.103 8.283 2.239 -0.1185 0.2068 0.2228 +50771TIP3 H163920 7.191 8.304 2.269 -0.3410 -0.3194 1.2749 +50771TIP3 H263921 7.066 8.227 2.307 -0.4087 -1.6199 -1.3268 +50772TIP3 OH263922 5.424 9.458 3.473 0.5390 -0.7782 0.2417 +50772TIP3 H163923 5.366 9.476 3.547 -0.7062 -0.4277 -0.7735 +50772TIP3 H263924 5.433 9.542 3.428 0.8009 -1.1050 -0.3298 +50773TIP3 OH263925 3.855 7.801 0.026 -0.3106 0.0290 0.4155 +50773TIP3 H163926 3.859 7.778 0.119 1.2550 -0.5960 0.2342 +50773TIP3 H263927 3.875 7.719 -0.020 -2.4690 -0.0168 -0.5557 +50774TIP3 OH263928 3.608 6.663 1.308 -0.3339 0.2160 0.1029 +50774TIP3 H163929 3.557 6.630 1.234 -1.3449 0.3104 0.7418 +50774TIP3 H263930 3.684 6.705 1.267 -0.3301 -0.6514 -0.8319 +50775TIP3 OH263931 11.541 3.635 20.707 -0.4028 -0.0765 -0.2980 +50775TIP3 H163932 11.516 3.716 20.663 -0.8747 -0.8513 -1.5180 +50775TIP3 H263933 11.471 3.573 20.684 -0.5049 -0.5957 1.3251 +50776TIP3 OH263934 4.716 4.382 1.040 -0.4195 0.0609 -0.5950 +50776TIP3 H163935 4.688 4.325 0.968 -0.9797 -0.9697 0.4041 +50776TIP3 H263936 4.806 4.407 1.017 -0.1396 -1.2624 -1.0497 +50777TIP3 OH263937 2.448 10.512 0.968 -0.0117 0.4242 -0.6956 +50777TIP3 H163938 2.505 10.539 0.897 1.3997 -1.1556 -0.2324 +50777TIP3 H263939 2.497 10.531 1.048 -0.6389 0.1644 -0.2316 +50778TIP3 OH263940 6.036 11.347 22.422 -0.1146 0.0838 0.0139 +50778TIP3 H163941 6.077 11.368 22.338 0.0829 -0.4738 -0.0337 +50778TIP3 H263942 5.953 11.307 22.399 -0.6633 1.1275 0.1077 +50779TIP3 OH263943 1.807 4.727 2.710 0.3640 -0.0978 0.3187 +50779TIP3 H163944 1.837 4.774 2.788 0.4778 -1.1762 0.9474 +50779TIP3 H263945 1.714 4.708 2.728 -0.5200 2.3195 -1.1641 +50780TIP3 OH263946 8.944 11.308 21.535 -0.0880 -0.4070 0.2813 +50780TIP3 H163947 8.886 11.245 21.576 -1.0134 -0.1822 -0.6547 +50780TIP3 H263948 8.891 11.351 21.468 1.1036 -0.0774 -0.4901 +50781TIP3 OH263949 3.990 0.163 22.756 -0.2102 -0.2275 1.1521 +50781TIP3 H163950 3.898 0.174 22.732 0.0218 0.9499 0.7510 +50781TIP3 H263951 4.037 0.168 22.673 0.2206 -0.9944 1.3346 +50782TIP3 OH263952 3.157 4.866 2.306 -0.0935 0.1739 -0.2920 +50782TIP3 H163953 3.231 4.907 2.261 0.4125 -1.8884 -1.4361 +50782TIP3 H263954 3.083 4.922 2.285 0.5245 0.4188 -1.9785 +50783TIP3 OH263955 10.832 4.168 20.161 -0.1337 0.1192 -0.5619 +50783TIP3 H163956 10.739 4.169 20.136 -0.3229 0.4787 0.1198 +50783TIP3 H263957 10.879 4.189 20.081 -0.7083 0.9926 -0.6872 +50784TIP3 OH263958 0.632 2.770 20.565 -0.1508 0.2486 0.0263 +50784TIP3 H163959 0.694 2.821 20.514 2.0735 -1.9313 0.3454 +50784TIP3 H263960 0.678 2.688 20.584 -2.7738 -1.0933 1.1863 +50785TIP3 OH263961 6.152 4.611 2.704 0.4478 0.2956 0.1373 +50785TIP3 H163962 6.109 4.530 2.675 -1.1246 0.4251 1.8957 +50785TIP3 H263963 6.194 4.588 2.787 2.0896 0.7103 -0.5435 +50786TIP3 OH263964 1.313 0.450 20.836 -0.5811 0.9136 0.3069 +50786TIP3 H163965 1.224 0.470 20.864 -0.3305 2.3748 0.0981 +50786TIP3 H263966 1.306 0.435 20.742 -0.6977 0.4239 0.3924 +50787TIP3 OH263967 7.033 3.164 2.861 -0.3541 -0.0167 0.5269 +50787TIP3 H163968 7.071 3.082 2.829 0.3058 -0.2879 1.9317 +50787TIP3 H263969 6.995 3.205 2.783 2.0020 -0.1606 -0.7653 +50788TIP3 OH263970 9.266 7.632 3.949 -0.2380 -0.5334 0.0408 +50788TIP3 H163971 9.218 7.711 3.973 -0.1801 -1.0516 2.0749 +50788TIP3 H263972 9.199 7.566 3.933 -0.2804 -0.7853 1.1408 +50789TIP3 OH263973 3.810 4.304 20.653 -0.5549 -0.1830 0.1659 +50789TIP3 H163974 3.788 4.299 20.746 -1.0045 -1.2860 0.0159 +50789TIP3 H263975 3.906 4.306 20.651 -0.4998 -1.4116 0.6231 +50790TIP3 OH263976 1.261 1.988 1.777 0.7919 -0.3173 -0.4126 +50790TIP3 H163977 1.303 2.055 1.831 0.2348 0.1120 -0.4976 +50790TIP3 H263978 1.185 2.032 1.739 1.6527 -0.3691 -2.2511 +50791TIP3 OH263979 2.552 8.122 3.587 0.7767 -0.9686 0.7341 +50791TIP3 H163980 2.567 8.157 3.499 -1.3514 0.7643 0.9808 +50791TIP3 H263981 2.457 8.114 3.594 0.7047 0.9789 3.5662 +50792TIP3 OH263982 9.200 9.172 1.668 0.2223 -0.1481 -0.1842 +50792TIP3 H163983 9.189 9.229 1.744 -1.0799 -1.5620 0.7588 +50792TIP3 H263984 9.251 9.224 1.606 2.3783 0.6699 2.0852 +50793TIP3 OH263985 3.580 11.618 2.968 0.0923 -0.0348 0.7937 +50793TIP3 H163986 3.529 11.589 3.043 1.2028 -0.4624 1.4191 +50793TIP3 H263987 3.637 11.687 3.003 -1.6742 2.1853 -0.4051 +50794TIP3 OH263988 1.760 9.107 2.161 0.0601 -0.5744 -0.5207 +50794TIP3 H163989 1.785 9.015 2.156 0.8571 -0.3028 -2.4840 +50794TIP3 H263990 1.800 9.147 2.084 -1.1046 1.2201 -0.2608 +50795TIP3 OH263991 9.597 11.035 2.709 -0.5301 0.8414 0.7286 +50795TIP3 H163992 9.606 11.013 2.616 -0.1760 0.6457 0.8092 +50795TIP3 H263993 9.639 10.963 2.756 1.5697 2.1289 0.9689 +50796TIP3 OH263994 10.005 11.644 2.792 -0.1987 0.1544 0.0157 +50796TIP3 H163995 10.026 11.656 2.884 0.0054 -0.9645 0.1265 +50796TIP3 H263996 9.987 11.733 2.759 -2.3674 0.3904 1.6287 +50797TIP3 OH263997 5.784 5.238 21.092 0.1227 -0.2530 -0.2169 +50797TIP3 H163998 5.757 5.250 21.001 -0.2148 -1.6197 -0.3228 +50797TIP3 H263999 5.818 5.323 21.119 -0.2445 0.3069 -1.4601 +50798TIP3 OH264000 9.579 5.080 20.889 0.6727 0.4933 -0.3107 +50798TIP3 H164001 9.494 5.081 20.846 0.3967 -0.4081 0.1873 +50798TIP3 H264002 9.580 5.159 20.942 0.0321 0.3759 -0.1134 +50799TIP3 OH264003 0.987 11.509 2.331 0.0856 -0.3731 0.5686 +50799TIP3 H164004 0.925 11.442 2.303 -1.2143 0.9677 0.0781 +50799TIP3 H264005 1.056 11.461 2.376 -0.5513 -2.0694 -0.1747 +50800TIP3 OH264006 2.094 0.381 3.834 -0.1395 0.3237 0.2731 +50800TIP3 H164007 2.145 0.377 3.915 3.3074 1.1964 -1.6720 +50800TIP3 H264008 2.101 0.293 3.796 -0.9404 0.1898 0.4039 +50801TIP3 OH264009 1.605 0.385 4.454 0.1922 0.0169 -0.0944 +50801TIP3 H164010 1.696 0.415 4.442 0.0424 1.3101 1.6222 +50801TIP3 H264011 1.553 0.445 4.399 0.3505 -0.8176 -1.1956 +50802TIP3 OH264012 3.772 1.874 23.069 0.1625 -0.4727 -0.4383 +50802TIP3 H164013 3.690 1.917 23.045 -0.2165 -0.7465 0.3090 +50802TIP3 H264014 3.807 1.927 23.141 1.0758 0.1180 -1.2981 +50803TIP3 OH264015 11.141 3.002 21.766 -0.6400 0.3203 -0.0590 +50803TIP3 H164016 11.053 2.966 21.756 -0.8608 1.3212 -2.0565 +50803TIP3 H264017 11.196 2.949 21.707 -0.3683 1.2061 -0.6133 +50804TIP3 OH264018 8.213 2.817 21.854 0.9607 0.0774 0.5577 +50804TIP3 H164019 8.220 2.732 21.809 0.0028 -0.5462 1.5189 +50804TIP3 H264020 8.121 2.823 21.879 1.6759 -0.4354 3.8752 +50805TIP3 OH264021 4.750 4.994 20.310 -0.0654 0.4784 0.7168 +50805TIP3 H164022 4.820 5.007 20.374 2.1617 -1.2441 -1.1791 +50805TIP3 H264023 4.766 4.905 20.276 -1.2306 1.2294 -2.0565 +50806TIP3 OH264024 7.364 8.055 1.378 -0.4920 0.9217 -0.3399 +50806TIP3 H164025 7.357 8.067 1.473 -0.6979 -2.9355 0.2829 +50806TIP3 H264026 7.457 8.070 1.358 0.3672 -1.6220 1.2219 +50807TIP3 OH264027 10.129 1.870 21.358 0.2094 -0.4544 0.0374 +50807TIP3 H164028 10.156 1.821 21.280 0.8823 -0.0285 -0.0046 +50807TIP3 H264029 10.189 1.944 21.362 -0.7468 0.3444 0.1402 +50808TIP3 OH264030 4.820 9.628 22.675 0.1568 0.2947 -0.2931 +50808TIP3 H164031 4.893 9.685 22.653 -0.6285 0.8351 -1.6677 +50808TIP3 H264032 4.771 9.676 22.742 0.6470 0.2595 0.0961 +50809TIP3 OH264033 6.796 5.628 2.029 -0.5320 -0.0047 0.0480 +50809TIP3 H164034 6.831 5.709 1.992 0.1230 -0.3572 -0.1354 +50809TIP3 H264035 6.784 5.570 1.954 1.7528 -1.0744 0.4077 +50810TIP3 OH264036 8.603 6.717 22.807 -0.0269 -0.3550 0.5735 +50810TIP3 H164037 8.639 6.705 22.895 -2.2468 1.0164 1.7723 +50810TIP3 H264038 8.650 6.793 22.771 1.3217 -1.2992 0.2792 +50811TIP3 OH264039 9.191 9.169 22.422 -0.3998 -0.2529 0.2529 +50811TIP3 H164040 9.147 9.094 22.381 -0.9307 0.3486 -0.2918 +50811TIP3 H264041 9.124 9.208 22.479 -0.8177 1.0508 -1.0623 +50812TIP3 OH264042 2.253 7.299 21.292 -0.1201 -0.2008 -0.0018 +50812TIP3 H164043 2.223 7.365 21.354 -0.3766 -0.9269 0.6656 +50812TIP3 H264044 2.183 7.294 21.227 -0.0445 0.2690 -0.1187 +50813TIP3 OH264045 2.328 2.277 0.821 -0.0488 -0.0665 0.2777 +50813TIP3 H164046 2.350 2.204 0.763 -0.3690 -1.2546 1.6111 +50813TIP3 H264047 2.239 2.301 0.796 -0.0936 -0.4110 0.1035 +50814TIP3 OH264048 2.196 2.175 20.707 -0.2344 -0.2312 0.2337 +50814TIP3 H164049 2.205 2.259 20.662 -0.1394 1.0857 2.5761 +50814TIP3 H264050 2.102 2.162 20.716 -0.2539 0.6631 1.6121 +50815TIP3 OH264051 -0.026 0.615 3.711 0.8305 -0.4386 0.1339 +50815TIP3 H164052 -0.000 0.657 3.793 -1.6021 1.7372 -0.0655 +50815TIP3 H264053 0.052 0.618 3.656 1.6857 0.8382 1.3598 +50816TIP3 OH264054 5.664 4.746 20.088 -0.0429 0.1976 -0.4899 +50816TIP3 H164055 5.627 4.794 20.161 0.5965 1.0960 -0.7343 +50816TIP3 H264056 5.647 4.654 20.108 -0.6176 0.4805 0.3589 +50817TIP3 OH264057 6.170 0.902 3.250 -0.0142 0.3427 -0.4815 +50817TIP3 H164058 6.132 0.956 3.181 -1.6998 0.1744 0.2724 +50817TIP3 H264059 6.245 0.860 3.208 1.0661 2.8244 -1.2351 +50818TIP3 OH264060 0.063 2.322 22.349 -0.0659 0.2281 0.0016 +50818TIP3 H164061 -0.009 2.376 22.318 0.6503 0.8359 -0.6467 +50818TIP3 H264062 0.040 2.301 22.440 -1.4408 -0.2792 -0.4363 +50819TIP3 OH264063 5.407 0.954 20.047 -0.2377 0.3349 0.3143 +50819TIP3 H164064 5.481 0.894 20.048 -0.9109 -0.5763 -0.9892 +50819TIP3 H264065 5.432 1.025 20.106 1.6972 0.1046 -0.1716 +50820TIP3 OH264066 4.912 9.669 23.554 -0.1326 0.0480 0.3671 +50820TIP3 H164067 4.889 9.762 23.561 0.4401 0.4839 -2.4719 +50820TIP3 H264068 4.828 9.625 23.539 -0.0335 0.8720 -3.6356 +50821TIP3 OH264069 9.058 10.487 2.464 0.2753 0.2273 -0.2875 +50821TIP3 H164070 8.975 10.499 2.511 0.8289 1.8055 0.3697 +50821TIP3 H264071 9.115 10.442 2.526 -0.3452 -1.7463 -1.0819 +50822TIP3 OH264072 8.368 10.821 0.813 -0.2390 -0.2182 0.3920 +50822TIP3 H164073 8.327 10.763 0.749 -1.0494 -0.1147 0.7946 +50822TIP3 H264074 8.362 10.908 0.775 3.5043 -0.5956 -1.5210 +50823TIP3 OH264075 0.745 10.883 0.709 0.4606 0.2042 -0.0740 +50823TIP3 H164076 0.737 10.971 0.671 0.2601 -0.4712 -1.6503 +50823TIP3 H264077 0.827 10.849 0.674 -0.2111 -0.8029 -0.7156 +50824TIP3 OH264078 0.066 0.643 3.356 0.7699 -0.0144 -0.3277 +50824TIP3 H164079 0.154 0.635 3.319 1.2993 2.4711 0.2130 +50824TIP3 H264080 0.056 0.564 3.410 2.3640 -0.6961 -0.9550 +50825TIP3 OH264081 7.375 4.125 4.571 0.4472 0.2030 1.0538 +50825TIP3 H164082 7.459 4.151 4.609 2.0285 -1.0655 -1.2863 +50825TIP3 H264083 7.345 4.202 4.523 1.6404 -0.0946 -0.2285 +50826TIP3 OH264084 3.816 3.137 2.281 -0.0440 -0.0705 -0.8269 +50826TIP3 H164085 3.742 3.168 2.333 -1.8779 -0.2997 -3.1180 +50826TIP3 H264086 3.870 3.088 2.343 -0.4437 2.1682 1.4685 +50827TIP3 OH264087 9.774 6.632 20.385 0.4647 -0.7154 0.3398 +50827TIP3 H164088 9.744 6.541 20.377 -0.8481 -0.2587 -0.1641 +50827TIP3 H264089 9.693 6.683 20.388 1.1970 0.4632 0.2463 +50828TIP3 OH264090 3.630 11.187 1.917 0.1763 0.2356 0.2514 +50828TIP3 H164091 3.632 11.231 2.002 1.0587 -1.1774 0.9934 +50828TIP3 H264092 3.545 11.143 1.915 -0.7383 1.9094 -0.5194 +50829TIP3 OH264093 8.732 3.169 21.832 -0.1756 -0.0959 0.3209 +50829TIP3 H164094 8.709 3.086 21.875 -0.7184 -1.0028 -1.6025 +50829TIP3 H264095 8.649 3.216 21.826 -0.3089 -0.4480 -0.6740 +50830TIP3 OH264096 10.739 11.546 3.291 -0.2567 -0.0376 0.8637 +50830TIP3 H164097 10.816 11.530 3.237 -1.2159 0.2708 -0.6577 +50830TIP3 H264098 10.769 11.605 3.360 0.5726 1.1935 -0.5089 +50831TIP3 OH264099 5.933 1.607 19.584 0.2258 0.3409 -0.2464 +50831TIP3 H164100 5.934 1.535 19.522 -1.0545 0.8801 -0.9490 +50831TIP3 H264101 5.975 1.573 19.662 0.1728 -0.9708 -0.7716 +50832TIP3 OH264102 10.604 4.892 23.225 -0.5436 -0.2567 -0.1440 +50832TIP3 H164103 10.513 4.899 23.195 -0.5586 -0.4178 -0.1389 +50832TIP3 H264104 10.656 4.892 23.145 -0.5654 -0.4162 -0.1593 +50833TIP3 OH264105 2.526 8.716 0.497 0.0700 0.4987 -0.6119 +50833TIP3 H164106 2.595 8.732 0.561 -0.6387 -0.6557 0.4802 +50833TIP3 H264107 2.446 8.712 0.549 -0.3650 -1.8633 -1.3321 +50834TIP3 OH264108 8.242 5.527 20.117 0.0974 -0.7297 0.1520 +50834TIP3 H164109 8.183 5.562 20.050 0.6677 -1.1586 -0.5898 +50834TIP3 H264110 8.232 5.586 20.191 -0.9966 -0.5948 -0.0932 +50835TIP3 OH264111 2.790 4.044 22.342 -0.3594 -0.2383 0.3134 +50835TIP3 H164112 2.715 3.988 22.320 0.4457 -1.4994 0.6591 +50835TIP3 H264113 2.798 4.037 22.437 -1.4153 2.0485 0.6346 +50836TIP3 OH264114 11.606 7.192 19.601 -0.2304 0.2028 0.0473 +50836TIP3 H164115 11.669 7.180 19.529 0.5011 0.7059 0.5873 +50836TIP3 H264116 11.657 7.177 19.680 -1.2314 -1.2060 0.4537 +50837TIP3 OH264117 7.908 2.510 23.074 -0.3911 -0.2486 -0.0300 +50837TIP3 H164118 7.839 2.544 23.131 -0.3650 0.0200 -0.1578 +50837TIP3 H264119 7.989 2.548 23.109 -0.4238 0.2751 -0.5173 +50838TIP3 OH264120 0.196 11.534 1.895 -0.4256 -0.1292 -0.4317 +50838TIP3 H164121 0.153 11.608 1.853 1.5360 -1.2063 -4.9708 +50838TIP3 H264122 0.170 11.458 1.842 3.4175 -1.4397 -0.7202 +50839TIP3 OH264123 2.110 3.559 2.794 0.3314 -0.6332 0.2346 +50839TIP3 H164124 2.025 3.515 2.784 -0.8473 1.7044 -0.9091 +50839TIP3 H264125 2.132 3.588 2.705 0.8124 1.3799 0.9476 +50840TIP3 OH264126 8.783 3.167 21.116 0.4061 0.1395 0.6570 +50840TIP3 H164127 8.735 3.246 21.092 -1.8157 -1.3275 -0.0404 +50840TIP3 H264128 8.746 3.140 21.200 0.7739 -0.4226 0.6501 +50841TIP3 OH264129 9.823 7.472 1.426 -0.7282 -0.0035 -0.3591 +50841TIP3 H164130 9.765 7.527 1.479 -1.1651 1.6108 -2.3498 +50841TIP3 H264131 9.789 7.480 1.337 -0.8222 -3.6324 -0.8062 +50842TIP3 OH264132 0.154 11.550 0.660 0.0300 -0.4255 0.1746 +50842TIP3 H164133 0.088 11.619 0.663 -0.2427 -0.6514 -0.3738 +50842TIP3 H264134 0.219 11.576 0.724 -0.9302 -0.5435 1.2318 +50843TIP3 OH264135 6.445 3.246 21.643 0.0551 0.4409 -0.1456 +50843TIP3 H164136 6.492 3.215 21.565 -0.6982 -2.9592 0.5810 +50843TIP3 H264137 6.376 3.302 21.608 1.0835 0.7925 -1.7221 +50844TIP3 OH264138 5.953 3.238 0.936 -0.2376 0.5988 0.2828 +50844TIP3 H164139 6.047 3.225 0.952 -0.2442 -0.1049 -0.2258 +50844TIP3 H264140 5.928 3.307 0.999 0.0111 -1.1783 2.4687 +50845TIP3 OH264141 2.238 4.067 20.086 -0.2024 -0.3015 -0.1236 +50845TIP3 H164142 2.206 4.021 20.163 -2.5711 0.0488 -0.8116 +50845TIP3 H264143 2.220 4.159 20.104 2.4526 0.2151 0.3100 +50846TIP3 OH264144 4.969 3.699 3.799 -0.3216 -0.2349 0.1452 +50846TIP3 H164145 5.057 3.660 3.806 0.5439 1.6913 0.6191 +50846TIP3 H264146 4.970 3.744 3.715 -0.5217 0.5713 0.5687 +50847TIP3 OH264147 7.288 7.529 2.780 -0.1249 0.2943 0.0597 +50847TIP3 H164148 7.239 7.595 2.830 1.9763 3.2511 -1.4580 +50847TIP3 H264149 7.231 7.507 2.707 -0.3698 1.5176 -0.1448 +50848TIP3 OH264150 4.199 5.240 22.790 0.0045 -0.1092 0.3874 +50848TIP3 H164151 4.155 5.226 22.874 -1.0227 -0.0657 -0.1288 +50848TIP3 H264152 4.139 5.296 22.741 0.3365 -0.5982 -0.5900 +50849TIP3 OH264153 0.861 2.908 1.915 0.1541 -0.1812 0.8255 +50849TIP3 H164154 0.848 2.999 1.942 1.0595 0.1050 0.3322 +50849TIP3 H264155 0.884 2.862 1.996 -0.1267 0.0547 1.0445 +50850TIP3 OH264156 5.905 5.526 21.582 0.0655 -0.0484 -0.0313 +50850TIP3 H164157 5.949 5.472 21.648 0.1577 0.7402 0.5799 +50850TIP3 H264158 5.833 5.472 21.551 0.7049 -0.8655 -0.1094 +50851TIP3 OH264159 0.416 11.404 22.739 0.0870 -0.0314 -0.5601 +50851TIP3 H164160 0.464 11.323 22.758 2.5001 1.3118 -0.5260 +50851TIP3 H264161 0.401 11.401 22.644 -1.2381 -1.1635 -0.3607 +50852TIP3 OH264162 4.434 1.260 1.810 0.4392 -0.1497 -0.1041 +50852TIP3 H164163 4.340 1.278 1.801 0.3431 -0.1057 0.8322 +50852TIP3 H264164 4.443 1.169 1.785 0.5011 0.3962 -2.2729 +50853TIP3 OH264165 4.520 0.966 21.555 -0.4387 -0.1895 -0.0954 +50853TIP3 H164166 4.542 0.959 21.647 1.3557 0.7642 -0.4144 +50853TIP3 H264167 4.474 1.049 21.547 0.3490 0.2436 -0.2090 +50854TIP3 OH264168 5.910 6.466 0.583 -0.4711 -0.3077 -0.1817 +50854TIP3 H164169 5.996 6.497 0.612 -0.5393 -0.6032 0.3393 +50854TIP3 H264170 5.865 6.546 0.555 -0.5351 0.0418 0.8685 +50855TIP3 OH264171 8.178 0.913 21.653 0.3347 -0.2460 0.0123 +50855TIP3 H164172 8.217 0.983 21.600 0.6709 -1.7858 -1.8782 +50855TIP3 H264173 8.229 0.913 21.734 -0.7278 2.7235 0.8234 +50856TIP3 OH264174 10.858 5.038 19.676 0.3105 -0.0133 -0.2385 +50856TIP3 H164175 10.810 5.065 19.598 0.2986 0.2557 -0.1381 +50856TIP3 H264176 10.807 4.965 19.712 -0.5336 0.8733 0.3938 +50857TIP3 OH264177 3.081 2.652 23.303 -0.5107 0.6011 0.0608 +50857TIP3 H164178 2.998 2.694 23.282 -0.3826 1.6876 1.5788 +50857TIP3 H264179 3.080 2.642 23.398 1.0297 0.5153 0.0956 +50858TIP3 OH264180 0.168 8.061 4.369 0.3939 -0.1910 0.0571 +50858TIP3 H164181 0.153 8.155 4.367 0.1328 -0.2259 0.2649 +50858TIP3 H264182 0.082 8.022 4.356 0.6686 -0.4109 -1.1623 +50859TIP3 OH264183 0.521 7.557 2.436 0.5508 -0.2675 0.2259 +50859TIP3 H164184 0.532 7.652 2.437 -2.7401 0.2214 0.1121 +50859TIP3 H264185 0.544 7.529 2.524 1.3464 0.6436 0.3220 +50860TIP3 OH264186 8.575 2.797 20.366 -0.5763 -0.4052 -0.0973 +50860TIP3 H164187 8.527 2.786 20.283 0.0230 -0.3776 -0.4506 +50860TIP3 H264188 8.638 2.867 20.347 0.1867 -1.0295 0.1048 +50861TIP3 OH264189 0.628 7.447 23.006 -0.0965 -0.4563 0.2718 +50861TIP3 H164190 0.599 7.458 23.097 -1.6432 0.1119 -0.2526 +50861TIP3 H264191 0.659 7.357 23.002 2.1662 0.1462 1.8952 +50862TIP3 OH264192 1.152 7.891 2.398 -0.4575 -0.0516 0.7162 +50862TIP3 H164193 1.214 7.877 2.468 -0.0556 1.1089 0.6237 +50862TIP3 H264194 1.075 7.929 2.441 -0.8080 -0.7577 0.7256 +50863TIP3 OH264195 0.854 1.002 0.097 -0.1731 0.1722 0.1404 +50863TIP3 H164196 0.851 0.934 0.029 -1.5628 -0.4697 0.7979 +50863TIP3 H264197 0.925 0.977 0.154 -0.1173 -0.2447 -0.1103 +50864TIP3 OH264198 1.413 8.860 0.753 -0.4405 -0.0107 0.0180 +50864TIP3 H164199 1.338 8.801 0.754 1.7085 -2.9840 -0.4499 +50864TIP3 H264200 1.423 8.884 0.661 -0.2190 -0.4360 -0.0686 +50865TIP3 OH264201 0.298 8.764 2.602 0.6443 -0.2268 0.3778 +50865TIP3 H164202 0.339 8.683 2.631 1.3256 0.3823 1.1737 +50865TIP3 H264203 0.244 8.791 2.677 1.7481 0.9266 0.7854 +50866TIP3 OH264204 0.433 1.316 22.789 -0.2650 -0.2967 -0.1556 +50866TIP3 H164205 0.477 1.278 22.712 -0.4766 -0.3609 -0.2444 +50866TIP3 H264206 0.392 1.241 22.832 0.0082 -0.2900 0.1241 +50867TIP3 OH264207 7.998 6.966 23.054 -0.2959 -0.3622 0.3129 +50867TIP3 H164208 7.925 7.026 23.069 0.2204 0.3102 0.2179 +50867TIP3 H264209 8.009 6.919 23.136 -2.3582 -2.2234 -0.3862 +50868TIP3 OH264210 3.459 10.288 21.686 -0.0396 -0.3021 -0.4128 +50868TIP3 H164211 3.477 10.205 21.642 -2.2339 -1.2402 0.3332 +50868TIP3 H264212 3.434 10.263 21.775 1.3332 1.3469 0.4985 +50869TIP3 OH264213 8.970 7.272 2.029 0.1390 0.1241 -0.5550 +50869TIP3 H164214 8.949 7.275 1.936 1.0400 2.6965 -0.7776 +50869TIP3 H264215 8.886 7.283 2.073 -0.4550 -2.2827 -0.9533 +50870TIP3 OH264216 6.403 9.047 19.746 -0.4670 0.1199 0.0812 +50870TIP3 H164217 6.467 9.067 19.814 -0.4297 -1.6252 0.6115 +50870TIP3 H264218 6.453 9.005 19.676 -1.0341 -1.9042 0.7945 +50871TIP3 OH264219 7.227 7.723 23.111 0.0642 0.3466 -0.8897 +50871TIP3 H164220 7.203 7.640 23.153 0.9247 0.1553 -0.7551 +50871TIP3 H264221 7.279 7.769 23.178 0.3848 0.5853 -1.3000 +50872TIP3 OH264222 4.118 5.874 23.137 0.1329 0.0413 0.2131 +50872TIP3 H164223 4.025 5.899 23.137 0.6074 1.9718 0.2851 +50872TIP3 H264224 4.164 5.953 23.112 1.7593 -1.0427 -0.3723 +50873TIP3 OH264225 6.365 9.907 3.650 0.3726 -0.1555 -0.1748 +50873TIP3 H164226 6.303 9.912 3.722 -0.1854 -0.5821 -0.6190 +50873TIP3 H264227 6.355 9.818 3.616 -1.5891 0.9179 -2.7246 +50874TIP3 OH264228 2.488 3.693 2.219 -0.4245 -0.3451 0.1743 +50874TIP3 H164229 2.510 3.743 2.298 -1.5762 -0.2200 0.4378 +50874TIP3 H264230 2.528 3.607 2.232 0.5025 0.0885 0.2872 +50875TIP3 OH264231 5.656 1.009 3.176 -0.1768 0.0650 0.1779 +50875TIP3 H164232 5.683 1.083 3.230 -1.2107 1.5131 -1.2075 +50875TIP3 H264233 5.563 1.023 3.161 -0.3318 -1.3880 -0.3485 +50876TIP3 OH264234 6.181 9.961 21.347 -0.0098 0.0762 -0.0553 +50876TIP3 H164235 6.170 9.979 21.440 -0.7538 1.0361 -0.3079 +50876TIP3 H264236 6.217 10.043 21.311 2.3967 -0.9910 -0.2757 +50877TIP3 OH264237 6.130 11.349 20.165 -0.2270 0.5490 0.2306 +50877TIP3 H164238 6.117 11.432 20.120 -1.6675 1.2183 1.7622 +50877TIP3 H264239 6.214 11.359 20.210 0.0162 0.8331 -0.2789 +50878TIP3 OH264240 3.852 4.687 0.399 0.2330 0.1563 -0.9012 +50878TIP3 H164241 3.826 4.692 0.491 1.6938 0.8222 -0.4938 +50878TIP3 H264242 3.884 4.598 0.388 0.9458 0.3503 -0.4889 +50879TIP3 OH264243 7.271 8.393 0.765 -0.5797 -0.4789 -0.3139 +50879TIP3 H164244 7.366 8.392 0.752 0.1272 -0.5928 3.6099 +50879TIP3 H264245 7.246 8.300 0.763 -0.5890 -0.4575 -1.2210 +50880TIP3 OH264246 8.761 2.718 3.626 -0.3887 -0.3856 0.5176 +50880TIP3 H164247 8.836 2.668 3.657 -0.2454 -0.4617 0.0486 +50880TIP3 H264248 8.747 2.784 3.695 -1.5485 -2.0069 1.9107 +50881TIP3 OH264249 0.537 2.635 3.256 0.0052 -0.5089 0.1499 +50881TIP3 H164250 0.447 2.656 3.279 -0.5131 -0.7849 -1.4803 +50881TIP3 H264251 0.553 2.685 3.175 1.6711 0.3414 0.9537 +50882TIP3 OH264252 5.700 2.599 22.189 -0.4348 0.0580 -0.0056 +50882TIP3 H164253 5.699 2.514 22.144 0.4143 0.7014 -1.2564 +50882TIP3 H264254 5.615 2.638 22.167 -0.1138 0.2768 -0.8909 +50883TIP3 OH264255 9.315 10.009 1.676 -0.4503 0.6962 0.0333 +50883TIP3 H164256 9.263 9.995 1.597 0.3475 -1.2199 -0.2008 +50883TIP3 H264257 9.254 9.996 1.748 -0.5683 -0.3615 -0.2513 +50884TIP3 OH264258 4.553 3.522 1.717 0.0817 -0.9391 0.0232 +50884TIP3 H164259 4.459 3.537 1.721 0.3418 0.7151 0.7648 +50884TIP3 H264260 4.585 3.545 1.804 1.3070 -0.3334 -0.5606 +50885TIP3 OH264261 7.639 0.114 21.723 -0.5252 0.3440 0.3913 +50885TIP3 H164262 7.733 0.130 21.732 -0.5657 -0.0611 1.6809 +50885TIP3 H264263 7.599 0.200 21.737 -0.3941 0.3340 0.8498 +50886TIP3 OH264264 4.925 9.408 3.076 -0.3633 -0.0235 -0.2302 +50886TIP3 H164265 4.878 9.490 3.056 -0.2040 0.0813 -0.1732 +50886TIP3 H264266 5.001 9.409 3.018 -0.4817 -0.2433 -0.3931 +50887TIP3 OH264267 11.140 9.611 21.557 -0.0537 -0.2563 0.1005 +50887TIP3 H164268 11.211 9.674 21.567 -0.9768 0.8608 -0.1654 +50887TIP3 H264269 11.067 9.649 21.607 -0.9195 -0.6292 -0.8440 +50888TIP3 OH264270 6.885 2.612 22.915 0.4930 -0.0922 0.1709 +50888TIP3 H164271 6.979 2.605 22.929 0.3199 -1.5494 0.7890 +50888TIP3 H264272 6.875 2.688 22.859 2.0353 0.1012 0.1100 +50889TIP3 OH264273 11.229 10.176 21.735 -0.0846 0.0160 0.1088 +50889TIP3 H164274 11.182 10.178 21.818 -2.7748 1.2653 -1.3102 +50889TIP3 H264275 11.256 10.266 21.720 -1.6990 0.3091 -1.3884 +50890TIP3 OH264276 5.172 10.262 3.773 -0.4231 -0.7484 -0.2771 +50890TIP3 H164277 5.103 10.307 3.821 1.4140 -0.6243 2.4865 +50890TIP3 H264278 5.240 10.329 3.760 0.1003 -1.3941 -0.9869 +50891TIP3 OH264279 4.515 5.504 2.044 -0.0185 -0.0198 -0.1196 +50891TIP3 H164280 4.601 5.486 2.081 -0.5278 -0.4255 0.8979 +50891TIP3 H264281 4.495 5.426 1.992 0.3749 0.2301 -0.6554 +50892TIP3 OH264282 11.293 0.109 1.188 0.1998 -0.8499 -0.0750 +50892TIP3 H164283 11.208 0.073 1.213 0.4702 -1.1524 0.4190 +50892TIP3 H264284 11.295 0.100 1.092 0.3264 -2.3064 0.0445 +50893TIP3 OH264285 0.877 8.830 2.381 0.6428 -0.0755 0.2145 +50893TIP3 H164286 0.797 8.882 2.382 0.4444 -0.3758 0.7309 +50893TIP3 H264287 0.929 8.867 2.310 0.6575 1.0452 0.7895 +50894TIP3 OH264288 6.726 6.678 20.454 -0.8833 -0.2392 -0.2248 +50894TIP3 H164289 6.747 6.763 20.493 -3.0647 0.0264 0.4968 +50894TIP3 H264290 6.736 6.692 20.360 0.6496 0.2349 -0.0126 +50895TIP3 OH264291 11.340 3.692 0.717 -0.4790 0.0359 -0.0723 +50895TIP3 H164292 11.337 3.614 0.771 1.4897 0.0380 0.1239 +50895TIP3 H264293 11.255 3.735 0.731 -1.5327 -1.9603 -0.0854 +50896TIP3 OH264294 5.237 3.090 3.202 -0.1060 -0.6961 -0.0339 +50896TIP3 H164295 5.327 3.122 3.194 0.0013 -0.9373 0.2048 +50896TIP3 H264296 5.191 3.159 3.250 0.2275 -1.0908 0.8647 +50897TIP3 OH264297 3.229 3.184 2.587 0.0603 -0.1573 -0.5738 +50897TIP3 H164298 3.148 3.204 2.634 0.6290 1.2446 -0.1287 +50897TIP3 H264299 3.202 3.127 2.515 -1.0907 -0.9012 0.4112 +50898TIP3 OH264300 6.201 3.470 4.004 -0.0671 -0.3485 -0.2897 +50898TIP3 H164301 6.187 3.512 3.919 2.3344 -0.3876 -0.7553 +50898TIP3 H264302 6.223 3.542 4.063 -0.8975 -0.4199 0.1236 +50899TIP3 OH264303 1.261 3.734 19.020 0.3193 0.2858 1.0116 +50899TIP3 H164304 1.216 3.791 19.082 -0.5318 -0.6091 1.2205 +50899TIP3 H264305 1.202 3.661 19.006 0.8202 0.0983 -0.2855 +50900TIP3 OH264306 5.840 9.730 17.919 0.0614 -0.1637 -0.0270 +50900TIP3 H164307 5.777 9.726 17.991 0.3668 -1.1093 0.2012 +50900TIP3 H264308 5.922 9.698 17.956 0.7087 1.0907 -0.3114 +50901TIP3 OH264309 7.306 7.453 21.556 -0.3976 -0.1238 0.1549 +50901TIP3 H164310 7.356 7.512 21.499 -0.8716 0.6545 0.5306 +50901TIP3 H264311 7.370 7.422 21.621 0.6082 -2.4120 -1.7559 +50902TIP3 OH264312 10.315 5.601 19.546 0.3765 -0.1330 0.1250 +50902TIP3 H164313 10.386 5.657 19.577 0.3797 -0.2432 0.3178 +50902TIP3 H264314 10.253 5.661 19.505 0.9984 -0.1287 -0.8366 +50903TIP3 OH264315 6.091 8.654 1.248 -0.3176 -0.0011 -1.0816 +50903TIP3 H164316 6.170 8.614 1.212 -0.1820 -0.6792 -0.0773 +50903TIP3 H264317 6.087 8.741 1.208 1.1365 0.1752 -0.8741 +50904TIP3 OH264318 3.152 0.913 1.495 -0.0044 0.6838 -0.2300 +50904TIP3 H164319 3.073 0.952 1.458 1.1546 1.6874 -1.7841 +50904TIP3 H264320 3.131 0.820 1.504 -1.2285 0.8577 -1.0109 +50905TIP3 OH264321 9.357 11.407 1.652 -0.3783 -0.0919 -0.0449 +50905TIP3 H164322 9.418 11.334 1.641 -0.0821 0.0402 0.6594 +50905TIP3 H264323 9.374 11.439 1.741 0.2558 1.5305 -0.7168 +50906TIP3 OH264324 10.868 5.826 0.998 0.2568 -0.1113 -0.3269 +50906TIP3 H164325 10.917 5.908 0.991 2.3229 -1.1361 1.2753 +50906TIP3 H264326 10.813 5.825 0.919 -1.9107 4.0130 0.8387 +50907TIP3 OH264327 11.360 10.611 20.159 -0.1180 -0.3171 0.0338 +50907TIP3 H164328 11.283 10.579 20.205 -2.0843 2.7265 -0.7783 +50907TIP3 H264329 11.330 10.626 20.069 1.2626 1.2844 -0.2253 +50908TIP3 OH264330 8.601 9.689 1.428 0.4548 0.0755 -0.1566 +50908TIP3 H164331 8.577 9.766 1.479 0.6772 0.0442 -0.0037 +50908TIP3 H264332 8.535 9.623 1.451 2.5746 -1.2005 2.9834 +50909TIP3 OH264333 6.983 10.643 21.307 -0.3220 -0.5560 -0.4050 +50909TIP3 H164334 6.900 10.664 21.264 -0.2091 0.1527 -0.2998 +50909TIP3 H264335 7.024 10.578 21.250 -0.7249 -0.5452 -0.7160 +50910TIP3 OH264336 2.229 10.908 3.548 -0.0297 -0.3160 -0.0871 +50910TIP3 H164337 2.199 10.819 3.563 -0.6402 0.0083 0.6851 +50910TIP3 H264338 2.156 10.963 3.577 -0.0175 0.4237 -1.3525 +50911TIP3 OH264339 4.759 8.799 21.648 0.0162 -0.2311 0.4502 +50911TIP3 H164340 4.808 8.750 21.714 -0.0789 0.4657 1.0647 +50911TIP3 H264341 4.673 8.758 21.647 0.8739 -2.1705 -1.4225 +50912TIP3 OH264342 3.640 9.909 20.699 -0.0155 -0.0660 0.5616 +50912TIP3 H164343 3.645 10.003 20.684 0.8038 -0.2744 -0.5846 +50912TIP3 H264344 3.546 9.890 20.701 -0.1842 0.6345 -0.1704 +50913TIP3 OH264345 1.544 2.280 21.200 -0.3644 0.2006 0.6500 +50913TIP3 H164346 1.508 2.368 21.214 -1.0341 0.0992 -0.3482 +50913TIP3 H264347 1.537 2.265 21.106 -0.8568 -1.1673 0.8763 +50914TIP3 OH264348 10.085 11.367 0.032 -0.1749 0.3612 0.6551 +50914TIP3 H164349 10.009 11.412 -0.004 0.0963 -1.0467 -1.9402 +50914TIP3 H264350 10.106 11.415 0.113 -2.9949 1.5614 0.7840 +50915TIP3 OH264351 6.776 7.544 1.225 0.0617 -0.0655 -0.1960 +50915TIP3 H164352 6.748 7.560 1.135 0.5545 0.5511 -0.2460 +50915TIP3 H264353 6.768 7.629 1.268 0.9645 -0.0816 0.0288 +50916TIP3 OH264354 4.799 8.704 4.692 -0.6205 -0.1735 -0.5261 +50916TIP3 H164355 4.854 8.693 4.769 -1.0697 -1.7863 -0.3984 +50916TIP3 H264356 4.752 8.620 4.683 -2.4507 0.8499 -1.0790 +50917TIP3 OH264357 3.431 9.427 1.236 0.7841 0.3422 0.0429 +50917TIP3 H164358 3.453 9.339 1.208 0.8905 0.5220 -0.4452 +50917TIP3 H264359 3.514 9.464 1.267 0.1559 -0.9862 3.8758 +50918TIP3 OH264360 1.007 6.326 21.714 0.4621 -0.0494 -0.2154 +50918TIP3 H164361 0.960 6.371 21.785 -1.6235 -2.2604 -0.0875 +50918TIP3 H264362 1.099 6.342 21.733 -0.1136 2.8203 0.6557 +50919TIP3 OH264363 8.260 3.052 21.986 -0.0159 0.3617 -0.0537 +50919TIP3 H164364 8.238 2.972 21.939 -0.0682 1.6075 -2.3097 +50919TIP3 H264365 8.347 3.036 22.023 0.0993 -0.6516 -0.7323 +50920TIP3 OH264366 8.572 3.026 3.445 -0.5051 -0.0850 0.9487 +50920TIP3 H164367 8.667 3.037 3.453 -0.8309 2.9105 1.5514 +50920TIP3 H264368 8.561 2.980 3.361 1.4412 0.0368 0.5733 +50921TIP3 OH264369 2.965 10.908 3.116 -0.2057 -0.3189 0.1764 +50921TIP3 H164370 2.881 10.908 3.070 -0.1652 -1.0450 0.0871 +50921TIP3 H264371 2.951 10.965 3.191 -1.1127 -1.2208 0.7239 +50922TIP3 OH264372 1.142 1.083 1.932 0.4629 1.0223 -0.0056 +50922TIP3 H164373 1.225 1.088 1.884 0.6988 -1.4835 -0.0072 +50922TIP3 H264374 1.167 1.059 2.021 -0.2566 -0.2513 -0.1297 +50923TIP3 OH264375 8.878 7.026 2.120 0.3890 -0.3139 -0.3753 +50923TIP3 H164376 8.791 7.005 2.087 1.2926 -1.5775 -2.0977 +50923TIP3 H264377 8.908 7.099 2.066 0.0435 0.7839 0.8746 +50924TIP3 OH264378 7.995 8.707 1.970 -0.5280 0.3567 -0.2898 +50924TIP3 H164379 7.988 8.795 1.934 0.5365 0.0086 -1.3975 +50924TIP3 H264380 8.067 8.667 1.922 0.5128 -0.3711 1.7976 +50925TIP3 OH264381 8.762 7.928 2.018 -0.3598 -0.2381 -0.0359 +50925TIP3 H164382 8.761 7.977 2.100 1.4172 1.3090 -0.8566 +50925TIP3 H264383 8.671 7.930 1.987 -0.4471 2.1513 0.2251 +50926TIP3 OH264384 11.393 4.487 2.560 0.0743 -0.7798 0.1199 +50926TIP3 H164385 11.449 4.562 2.544 0.4736 -1.2168 -0.5929 +50926TIP3 H264386 11.308 4.513 2.525 0.0274 -0.4040 0.5071 +50927TIP3 OH264387 0.976 1.689 21.643 -0.0080 -0.1902 0.2816 +50927TIP3 H164388 0.967 1.608 21.593 1.6588 -0.5788 0.5517 +50927TIP3 H264389 0.991 1.661 21.733 -0.2481 0.4347 0.5210 +50928TIP3 OH264390 2.550 1.986 2.226 -0.3140 -0.3539 -0.2415 +50928TIP3 H164391 2.550 1.967 2.320 -1.7902 0.9716 0.0686 +50928TIP3 H264392 2.512 2.074 2.220 4.3272 1.9292 -1.6393 +50929TIP3 OH264393 1.411 5.794 2.715 -0.6168 -0.4843 -0.1225 +50929TIP3 H164394 1.327 5.815 2.674 0.3601 3.2916 -0.6078 +50929TIP3 H264395 1.476 5.826 2.652 1.0499 0.0166 1.7583 +50930TIP3 OH264396 8.801 6.338 20.105 0.0988 0.1632 0.1349 +50930TIP3 H164397 8.814 6.420 20.153 -0.0404 0.4476 -0.3132 +50930TIP3 H264398 8.855 6.347 20.027 -0.6941 0.2527 -0.4168 +50931TIP3 OH264399 9.007 6.176 3.701 -0.0290 -0.0421 0.1717 +50931TIP3 H164400 9.094 6.143 3.680 -0.6425 -1.9619 0.4360 +50931TIP3 H264401 8.992 6.149 3.792 -1.0251 -0.0669 0.0175 +50932TIP3 OH264402 10.529 11.148 4.178 -0.3273 -0.1903 -0.3593 +50932TIP3 H164403 10.597 11.162 4.244 -2.0799 -1.5304 1.8937 +50932TIP3 H264404 10.447 11.162 4.225 -1.6826 -1.9745 -2.0255 +50933TIP3 OH264405 11.350 2.548 3.621 -0.4257 0.3422 -0.1160 +50933TIP3 H164406 11.369 2.463 3.661 1.1645 1.1095 0.8842 +50933TIP3 H264407 11.318 2.527 3.534 2.5291 -1.2814 -0.9479 +50934TIP3 OH264408 7.501 10.420 1.917 -0.4326 0.2794 -0.2823 +50934TIP3 H164409 7.443 10.495 1.919 -0.4356 0.2597 0.5723 +50934TIP3 H264410 7.576 10.449 1.864 -0.4083 0.9052 0.0854 +50935TIP3 OH264411 10.452 4.429 0.286 0.6802 0.6706 0.5328 +50935TIP3 H164412 10.378 4.440 0.346 0.1016 -0.9585 0.1643 +50935TIP3 H264413 10.492 4.516 0.280 -2.5581 2.2030 -1.0511 +50936TIP3 OH264414 0.705 7.864 23.136 0.0203 -0.0526 0.6476 +50936TIP3 H164415 0.700 7.938 23.075 -0.6718 -0.9967 -0.4706 +50936TIP3 H264416 0.701 7.787 23.081 0.3742 -0.9482 1.8331 +50937TIP3 OH264417 5.310 9.308 2.029 -0.0390 0.4018 0.4649 +50937TIP3 H164418 5.260 9.246 2.082 -0.2624 -0.1478 -0.3620 +50937TIP3 H264419 5.248 9.377 2.007 -0.5002 -0.3364 -0.6533 +50938TIP3 OH264420 2.385 5.583 20.841 -0.0496 -0.0644 0.3539 +50938TIP3 H164421 2.367 5.524 20.913 0.0368 1.2941 1.5335 +50938TIP3 H264422 2.328 5.553 20.770 0.0946 -1.6122 0.8639 +50939TIP3 OH264423 3.796 3.728 19.974 0.5113 0.7281 0.4213 +50939TIP3 H164424 3.843 3.684 20.044 1.0608 -0.0823 -0.4438 +50939TIP3 H264425 3.705 3.730 20.004 0.6503 -0.0920 0.9273 +50940TIP3 OH264426 8.949 8.563 21.023 -0.0509 0.3570 0.7556 +50940TIP3 H164427 8.945 8.658 21.018 -1.6624 0.3399 1.4547 +50940TIP3 H264428 8.942 8.543 21.116 2.5860 -0.3978 0.8787 +50941TIP3 OH264429 11.653 7.994 23.148 -0.1551 -0.1122 0.4823 +50941TIP3 H164430 11.632 8.018 23.057 -0.2181 -0.2566 0.4589 +50941TIP3 H264431 11.717 7.924 23.140 1.1411 1.0193 0.5452 +50942TIP3 OH264432 10.990 4.717 18.794 -0.3588 -0.4267 0.2227 +50942TIP3 H164433 11.007 4.787 18.856 -4.2975 0.7465 0.2626 +50942TIP3 H264434 11.054 4.730 18.724 1.6515 0.5962 2.1369 +50943TIP3 OH264435 11.034 4.107 0.945 0.0478 0.0802 0.6923 +50943TIP3 H164436 11.083 4.142 1.020 1.7744 -0.9750 0.1063 +50943TIP3 H264437 11.091 4.120 0.870 -0.5858 -1.1713 -0.0416 +50944TIP3 OH264438 4.576 3.745 22.927 -0.1046 0.0365 -0.1165 +50944TIP3 H164439 4.483 3.723 22.925 0.2895 -1.9482 0.6165 +50944TIP3 H264440 4.590 3.783 23.014 0.2026 -2.1157 0.8349 +50945TIP3 OH264441 7.003 7.265 2.316 0.0546 -0.3066 -0.4877 +50945TIP3 H164442 7.079 7.282 2.261 0.7011 -2.2094 -0.2627 +50945TIP3 H264443 6.966 7.184 2.281 -1.4054 0.1521 -0.0804 +50946TIP3 OH264444 8.194 6.653 20.118 0.4991 -0.1957 -0.0614 +50946TIP3 H164445 8.112 6.629 20.161 0.8049 -0.1192 0.5822 +50946TIP3 H264446 8.238 6.570 20.102 -0.0489 -0.2942 -1.1376 +50947TIP3 OH264447 6.588 0.815 0.966 0.1820 -0.5994 0.0993 +50947TIP3 H164448 6.596 0.760 1.043 -1.1655 -0.1386 0.5948 +50947TIP3 H264449 6.583 0.754 0.893 0.6731 -1.0664 0.4533 +50948TIP3 OH264450 5.657 11.389 3.730 0.0948 0.2582 0.2597 +50948TIP3 H164451 5.710 11.336 3.789 -0.4413 -1.1567 -0.4830 +50948TIP3 H264452 5.697 11.476 3.733 2.4608 -0.7252 -0.2572 +50949TIP3 OH264453 1.378 9.097 23.257 0.1906 -0.9485 0.4594 +50949TIP3 H164454 1.397 9.067 23.169 -1.3076 -0.8824 0.0945 +50949TIP3 H264455 1.349 9.019 23.304 -1.0005 -0.6233 0.2955 +50950TIP3 OH264456 3.104 8.842 1.977 -0.2220 -0.4977 -0.2976 +50950TIP3 H164457 3.189 8.803 1.957 -1.1184 -1.5630 -2.2528 +50950TIP3 H264458 3.108 8.930 1.942 0.5769 0.0113 0.9994 +50951TIP3 OH264459 9.855 2.183 20.923 0.0932 0.9905 0.1614 +50951TIP3 H164460 9.835 2.190 20.830 1.2072 -0.5088 -0.2283 +50951TIP3 H264461 9.770 2.183 20.966 -0.4390 1.5116 -0.8534 +50952TIP3 OH264462 7.321 9.120 1.739 -0.1421 -0.2746 0.0245 +50952TIP3 H164463 7.327 9.032 1.776 0.1994 -0.5277 -0.6260 +50952TIP3 H264464 7.393 9.125 1.677 0.5691 0.8773 0.9055 +50953TIP3 OH264465 1.419 11.208 1.641 0.2244 0.0061 -0.7025 +50953TIP3 H164466 1.371 11.228 1.561 -2.4220 -2.3120 0.1588 +50953TIP3 H264467 1.499 11.166 1.610 1.5584 3.2433 -2.1542 +50954TIP3 OH264468 1.337 7.278 2.594 0.1519 0.9064 -0.1484 +50954TIP3 H164469 1.385 7.215 2.539 -0.1024 0.0428 0.6014 +50954TIP3 H264470 1.327 7.355 2.538 3.0434 1.4216 -0.1180 +50955TIP3 OH264471 4.651 7.525 19.761 -0.3542 0.0305 -0.4108 +50955TIP3 H164472 4.611 7.608 19.734 -0.8001 0.2704 0.9100 +50955TIP3 H264473 4.602 7.458 19.713 -2.4489 0.3134 1.1855 +50956TIP3 OH264474 4.171 10.838 1.707 -0.2467 0.0742 -0.2842 +50956TIP3 H164475 4.259 10.800 1.715 -0.8027 -1.2276 -0.0848 +50956TIP3 H264476 4.158 10.886 1.789 1.1416 2.2605 -1.2508 +50957TIP3 OH264477 1.621 8.968 2.844 0.1910 0.2189 -0.5705 +50957TIP3 H164478 1.665 8.906 2.786 0.2581 -1.5291 1.2385 +50957TIP3 H264479 1.531 8.972 2.811 0.0983 -1.1205 -0.5466 +50958TIP3 OH264480 9.441 6.179 3.858 0.6146 0.2091 -0.5689 +50958TIP3 H164481 9.452 6.092 3.897 -1.2990 0.2335 0.1283 +50958TIP3 H264482 9.439 6.239 3.932 -0.0128 0.6129 -0.9000 +50959TIP3 OH264483 1.776 1.936 21.821 -0.3561 -0.2306 0.5418 +50959TIP3 H164484 1.857 1.922 21.871 0.4840 -1.6668 -1.1108 +50959TIP3 H264485 1.782 1.875 21.748 -3.8397 -1.7586 1.3363 +50960TIP3 OH264486 1.258 9.526 0.731 0.0403 -0.3682 0.4862 +50960TIP3 H164487 1.219 9.526 0.643 1.4663 -2.6310 -0.2362 +50960TIP3 H264488 1.211 9.457 0.778 -1.7974 1.8575 2.1278 +50961TIP3 OH264489 0.803 6.536 20.956 -0.2170 0.1196 0.1015 +50961TIP3 H164490 0.840 6.622 20.979 0.3098 0.3073 -1.3607 +50961TIP3 H264491 0.753 6.552 20.877 -1.1520 -0.7049 0.5041 +50962TIP3 OH264492 9.308 10.410 0.905 -0.2702 -0.3069 0.5278 +50962TIP3 H164493 9.364 10.366 0.969 0.5484 2.1439 1.6504 +50962TIP3 H264494 9.245 10.459 0.958 1.3667 3.0057 -0.2986 +50963TIP3 OH264495 10.938 10.238 22.803 -0.5611 -0.0943 0.1250 +50963TIP3 H164496 10.922 10.329 22.778 1.6035 0.2460 -0.1794 +50963TIP3 H264497 10.895 10.229 22.888 -1.2428 1.0531 -0.0826 +50964TIP3 OH264498 3.208 0.078 20.390 0.1949 -0.2746 0.7802 +50964TIP3 H164499 3.195 0.138 20.463 -1.5670 -0.3899 0.6280 +50964TIP3 H264500 3.156 0.001 20.415 0.8531 -0.9414 0.1066 +50965TIP3 OH264501 4.244 2.957 1.635 0.1085 -1.0494 0.1870 +50965TIP3 H164502 4.339 2.966 1.642 0.1523 -1.3971 0.0236 +50965TIP3 H264503 4.230 2.906 1.556 -0.1890 -1.5495 0.5559 +50966TIP3 OH264504 11.077 1.749 20.378 0.2058 0.1631 0.2717 +50966TIP3 H164505 10.985 1.734 20.396 -0.1085 1.0128 -0.5468 +50966TIP3 H264506 11.114 1.662 20.366 0.0026 -0.3321 2.8064 +50967TIP3 OH264507 10.936 2.047 2.502 0.1620 -0.1915 0.0141 +50967TIP3 H164508 10.974 2.127 2.466 1.9349 -1.3509 -0.8066 +50967TIP3 H264509 10.915 2.070 2.593 0.9156 1.1151 -0.1072 +50968TIP3 OH264510 4.927 4.958 20.877 -0.0602 -0.1723 0.4745 +50968TIP3 H164511 4.961 5.040 20.914 1.4551 -0.5742 0.0646 +50968TIP3 H264512 4.932 4.896 20.950 0.8756 -0.4242 0.2126 +50969TIP3 OH264513 9.057 9.049 3.517 -0.1506 0.0130 0.2289 +50969TIP3 H164514 9.127 8.987 3.494 -0.0835 0.3726 -0.5487 +50969TIP3 H264515 9.095 9.135 3.501 -0.8466 0.2063 -0.4283 +50970TIP3 OH264516 1.011 6.476 22.704 0.0486 -0.0803 0.4498 +50970TIP3 H164517 1.040 6.510 22.788 1.0347 -2.5856 1.2277 +50970TIP3 H264518 1.083 6.419 22.676 -1.3788 -1.3500 -0.8039 +50971TIP3 OH264519 11.055 6.046 23.299 -0.3990 0.2389 0.0008 +50971TIP3 H164520 11.041 6.029 23.206 2.2725 -2.5928 -0.0681 +50971TIP3 H264521 11.036 6.139 23.310 -1.7584 0.4429 -3.1259 +50972TIP3 OH264522 1.420 8.787 2.065 0.0735 0.4114 -0.1629 +50972TIP3 H164523 1.499 8.788 2.011 -1.2830 0.3245 -2.2833 +50972TIP3 H264524 1.379 8.703 2.045 -1.7819 1.4673 -1.0879 +50973TIP3 OH264525 1.476 2.494 21.541 -0.2032 0.5056 -0.1223 +50973TIP3 H164526 1.514 2.421 21.591 -0.9164 -0.0597 -0.3961 +50973TIP3 H264527 1.551 2.550 21.521 0.3471 -0.1124 0.1617 +50974TIP3 OH264528 4.787 5.565 22.739 0.2023 0.9697 -0.2471 +50974TIP3 H164529 4.732 5.576 22.816 1.3301 1.5595 0.4943 +50974TIP3 H264530 4.798 5.470 22.730 0.1464 0.9021 0.3796 +50975TIP3 OH264531 11.034 8.989 22.679 0.5731 0.0863 0.8683 +50975TIP3 H164532 11.111 8.993 22.736 -0.5927 -0.5876 2.5741 +50975TIP3 H264533 10.961 9.018 22.734 -0.7478 -1.4039 0.0089 +50976TIP3 OH264534 2.423 11.085 2.992 -0.1592 0.0165 -0.5627 +50976TIP3 H164535 2.474 11.076 2.912 0.4604 0.6109 -0.2508 +50976TIP3 H264536 2.475 11.144 3.047 -0.5667 -0.3823 0.2784 +50977TIP3 OH264537 10.286 4.374 23.093 0.1572 -0.1091 0.2694 +50977TIP3 H164538 10.297 4.467 23.073 0.0946 -0.2363 -0.3963 +50977TIP3 H264539 10.343 4.330 23.030 -1.5775 -0.6225 -1.0134 +50978TIP3 OH264540 2.259 7.080 0.288 0.2437 0.4980 0.1353 +50978TIP3 H164541 2.280 6.988 0.304 -0.4839 -0.0239 -1.6415 +50978TIP3 H264542 2.342 7.120 0.265 0.6099 0.3712 1.1635 +50979TIP3 OH264543 10.814 5.954 1.359 -0.0620 -0.3907 0.5495 +50979TIP3 H164544 10.762 5.910 1.292 0.9878 -0.5865 -0.1778 +50979TIP3 H264545 10.755 6.017 1.399 -0.1288 1.4517 -2.2224 +50980TIP3 OH264546 2.413 4.553 22.691 0.1607 0.0392 0.0795 +50980TIP3 H164547 2.502 4.537 22.659 0.1924 2.1037 -1.0162 +50980TIP3 H264548 2.366 4.587 22.615 -1.2815 -0.0094 0.9142 +50981TIP3 OH264549 5.636 3.289 3.046 -0.2285 0.7396 0.7082 +50981TIP3 H164550 5.597 3.348 2.982 -2.2716 -0.5717 0.6330 +50981TIP3 H264551 5.721 3.265 3.009 -0.6082 1.3591 -0.6327 +50982TIP3 OH264552 9.826 1.581 22.641 0.1405 -0.0064 -0.5062 +50982TIP3 H164553 9.920 1.567 22.642 0.3981 1.4818 -1.0684 +50982TIP3 H264554 9.802 1.582 22.549 -0.3548 0.0746 -0.3857 +50983TIP3 OH264555 5.326 5.813 4.717 -0.1919 0.5564 0.3866 +50983TIP3 H164556 5.339 5.720 4.735 -1.2803 0.4770 0.8422 +50983TIP3 H264557 5.352 5.823 4.625 -1.1250 -0.4275 0.0001 +50984TIP3 OH264558 6.619 1.791 0.797 -0.0748 0.0731 0.2561 +50984TIP3 H164559 6.705 1.830 0.814 -0.3709 0.1088 1.8836 +50984TIP3 H264560 6.622 1.765 0.705 2.3895 -1.7001 0.7476 +50985TIP3 OH264561 4.562 9.209 21.060 -0.5085 0.1716 -0.0857 +50985TIP3 H164562 4.611 9.216 21.142 0.9886 -0.5890 -0.8810 +50985TIP3 H264563 4.537 9.116 21.056 -0.7279 0.2454 -0.4162 +50986TIP3 OH264564 3.901 8.715 0.855 0.3820 0.3853 0.1758 +50986TIP3 H164565 3.990 8.683 0.843 -0.1674 -0.6478 -1.4066 +50986TIP3 H264566 3.845 8.643 0.827 -1.0122 0.6372 2.0850 +50987TIP3 OH264567 0.674 6.931 19.814 0.0206 0.1781 0.0786 +50987TIP3 H164568 0.738 6.986 19.858 -0.1024 0.0506 0.4286 +50987TIP3 H264569 0.590 6.953 19.856 -0.1785 0.4046 -0.4318 +50988TIP3 OH264570 5.496 9.401 1.391 -0.3495 -0.3554 -0.2062 +50988TIP3 H164571 5.409 9.431 1.418 -1.0256 0.2554 -2.8002 +50988TIP3 H264572 5.547 9.482 1.381 -0.1120 -0.5627 -0.6886 +50989TIP3 OH264573 9.015 9.456 20.966 0.0350 -0.1407 -0.3767 +50989TIP3 H164574 8.937 9.463 21.020 -0.2760 -1.3544 -0.6212 +50989TIP3 H264575 9.054 9.543 20.968 -0.2855 -0.0082 1.2929 +50990TIP3 OH264576 8.827 10.101 19.774 -0.0684 0.2116 -0.3036 +50990TIP3 H164577 8.874 10.081 19.693 1.8812 0.0300 0.8183 +50990TIP3 H264578 8.734 10.090 19.751 0.4500 -0.2016 -2.3927 +50991TIP3 OH264579 6.521 6.823 3.145 -0.0453 0.6308 0.3227 +50991TIP3 H164580 6.602 6.789 3.181 1.2510 1.6013 -1.4987 +50991TIP3 H264581 6.525 6.918 3.162 -0.8874 0.6693 0.3618 +50992TIP3 OH264582 4.095 2.128 0.621 -0.4006 -0.2086 -0.3349 +50992TIP3 H164583 4.053 2.134 0.535 -0.3861 -0.8438 -0.3904 +50992TIP3 H264584 4.063 2.204 0.668 0.4384 0.7555 -1.2649 +50993TIP3 OH264585 3.174 7.778 20.124 -0.0024 0.6462 0.2007 +50993TIP3 H164586 3.218 7.845 20.176 0.7089 -1.0012 1.7927 +50993TIP3 H264587 3.241 7.712 20.108 -1.5937 -1.5578 2.0431 +50994TIP3 OH264588 1.577 9.386 20.824 -0.4743 -0.6994 -0.1214 +50994TIP3 H164589 1.654 9.330 20.819 -1.2497 -2.0282 1.9112 +50994TIP3 H264590 1.600 9.452 20.889 -0.1416 0.4966 -1.3945 +50995TIP3 OH264591 9.508 4.621 20.879 0.2944 -0.4224 -0.1180 +50995TIP3 H164592 9.568 4.656 20.813 0.3578 -0.0848 0.1133 +50995TIP3 H264593 9.447 4.694 20.896 -0.4323 -0.8916 -0.6465 +50996TIP3 OH264594 1.396 4.093 2.521 -0.7509 -0.2671 -0.4189 +50996TIP3 H164595 1.378 4.054 2.436 1.7269 0.1270 -1.2027 +50996TIP3 H264596 1.469 4.042 2.556 1.6821 2.6189 -0.8714 +50997TIP3 OH264597 3.617 2.985 21.237 -0.2608 -0.0867 -0.0578 +50997TIP3 H164598 3.635 3.061 21.181 1.6339 -0.9154 -0.6581 +50997TIP3 H264599 3.693 2.980 21.295 0.7757 -2.7985 -1.5138 +50998TIP3 OH264600 11.535 6.956 0.914 -0.0349 0.1125 -0.3013 +50998TIP3 H164601 11.476 7.006 0.970 0.5455 1.2247 -0.6561 +50998TIP3 H264602 11.573 7.021 0.855 0.2039 -0.8685 -1.2518 +50999TIP3 OH264603 1.617 9.465 20.569 0.0240 -0.7511 0.5591 +50999TIP3 H164604 1.597 9.462 20.663 -1.9009 1.0589 0.2991 +50999TIP3 H264605 1.707 9.497 20.565 -0.3555 0.6031 1.8168 +51000TIP3 OH264606 4.231 3.917 23.147 -0.4121 0.1488 0.4106 +51000TIP3 H164607 4.220 3.835 23.194 -0.5350 0.2235 0.5137 +51000TIP3 H264608 4.265 3.978 23.212 0.5435 -0.0611 0.1116 +51001TIP3 OH264609 3.341 9.314 1.791 0.3058 0.3104 -0.3035 +51001TIP3 H164610 3.344 9.281 1.701 1.5544 1.5031 -0.7480 +51001TIP3 H264611 3.335 9.409 1.781 0.8210 0.4814 0.8584 +51002TIP3 OH264612 11.211 4.484 1.319 -0.7394 -0.1910 0.4378 +51002TIP3 H164613 11.190 4.436 1.239 0.4949 -0.5782 0.3098 +51002TIP3 H264614 11.221 4.416 1.385 2.8030 -0.4420 -0.1256 +51003TIP3 OH264615 9.808 1.617 3.524 0.1400 -0.0766 -0.6056 +51003TIP3 H164616 9.763 1.639 3.605 -0.9040 -0.2784 -1.1067 +51003TIP3 H264617 9.900 1.611 3.548 -0.3820 -3.0275 1.2511 +51004TIP3 OH264618 0.146 9.682 19.718 -0.2807 -0.5206 0.3115 +51004TIP3 H164619 0.223 9.625 19.720 -0.5412 -0.8561 1.2137 +51004TIP3 H264620 0.081 9.632 19.668 0.2127 -0.0452 -0.8483 +51005TIP3 OH264621 5.726 3.739 23.435 -0.1774 -0.3134 0.9382 +51005TIP3 H164622 5.812 3.739 23.477 -0.2752 -0.2545 1.1384 +51005TIP3 H264623 5.705 3.646 23.425 1.6632 -0.5122 -2.7308 +51006TIP3 OH264624 6.644 10.133 1.168 -0.6849 -0.1003 0.0194 +51006TIP3 H164625 6.680 10.050 1.200 0.7197 0.4358 -0.0738 +51006TIP3 H264626 6.593 10.109 1.091 -2.3043 -1.1440 1.3541 +51007TIP3 OH264627 2.927 6.544 4.058 -0.4121 0.3317 0.0278 +51007TIP3 H164628 2.965 6.520 4.143 3.3311 1.5877 -1.0639 +51007TIP3 H264629 2.862 6.611 4.078 1.7109 2.0109 1.8833 +51008TIP3 OH264630 3.133 4.108 0.456 -0.2582 0.1718 0.3693 +51008TIP3 H164631 3.065 4.156 0.408 0.8387 1.1934 -0.2214 +51008TIP3 H264632 3.215 4.140 0.419 0.6611 1.1973 3.0998 +51009TIP3 OH264633 0.945 2.340 4.466 -0.0185 -0.1196 0.2519 +51009TIP3 H164634 0.957 2.410 4.530 -0.2366 0.8743 -0.7585 +51009TIP3 H264635 0.933 2.261 4.518 -0.4276 0.6998 1.4300 +51010TIP3 OH264636 5.268 1.867 22.214 -0.3245 0.5197 0.1217 +51010TIP3 H164637 5.253 1.772 22.216 -0.3434 0.5280 1.4005 +51010TIP3 H264638 5.360 1.877 22.238 0.1805 0.7559 -1.7973 +51011TIP3 OH264639 4.175 7.586 3.469 -0.4952 0.4977 -0.5332 +51011TIP3 H164640 4.108 7.624 3.413 0.3228 0.0232 -1.8619 +51011TIP3 H264641 4.215 7.662 3.512 0.2115 1.0716 -2.1328 +51012TIP3 OH264642 1.368 1.645 20.042 0.6111 -0.5145 0.6406 +51012TIP3 H164643 1.285 1.676 20.079 0.4424 -0.2493 0.0672 +51012TIP3 H264644 1.420 1.724 20.030 1.3895 -0.8000 2.0255 +51013TIP3 OH264645 6.473 3.638 22.750 -0.8937 -0.3885 0.1298 +51013TIP3 H164646 6.397 3.580 22.756 -1.3351 -0.2783 -2.8378 +51013TIP3 H264647 6.437 3.721 22.720 0.2473 0.0144 -0.1645 +51014TIP3 OH264648 7.428 0.580 1.579 0.0604 0.3837 0.1965 +51014TIP3 H164649 7.501 0.631 1.614 0.3689 0.2375 -0.2185 +51014TIP3 H264650 7.387 0.539 1.655 1.3394 -0.7532 0.2958 +51015TIP3 OH264651 5.383 2.022 1.990 0.5817 0.0366 -0.0734 +51015TIP3 H164652 5.347 1.973 1.916 1.4566 -1.0965 0.2097 +51015TIP3 H264653 5.322 2.006 2.061 1.7475 -2.1982 0.5131 +51016TIP3 OH264654 7.244 7.193 0.414 -0.2294 -0.1094 0.0626 +51016TIP3 H164655 7.170 7.175 0.472 0.0060 -0.8460 0.1475 +51016TIP3 H264656 7.320 7.198 0.472 -0.1412 0.1738 -0.0752 +51017TIP3 OH264657 11.083 8.300 20.901 0.3550 0.9264 -0.6485 +51017TIP3 H164658 11.139 8.227 20.926 -0.5307 0.5673 0.3329 +51017TIP3 H264659 11.072 8.290 20.806 0.1322 -0.2916 -0.5108 +51018TIP3 OH264660 11.647 9.057 21.591 0.0980 0.2689 -0.1894 +51018TIP3 H164661 11.720 9.091 21.642 0.4145 -1.1840 0.3866 +51018TIP3 H264662 11.687 8.993 21.532 -0.3872 1.2811 -1.6816 +51019TIP3 OH264663 2.770 9.203 2.955 0.0554 -0.0752 0.5504 +51019TIP3 H164664 2.678 9.181 2.942 0.0912 0.3021 -0.3928 +51019TIP3 H264665 2.816 9.158 2.884 0.6981 -0.8702 1.4465 +51020TIP3 OH264666 10.451 5.540 21.049 -0.2272 -0.4668 -0.0795 +51020TIP3 H164667 10.433 5.618 20.996 -0.8828 -0.6574 -0.1480 +51020TIP3 H264668 10.369 5.491 21.048 -0.1396 -0.6513 0.8203 +51021TIP3 OH264669 5.649 4.491 2.382 -0.5970 0.1330 0.7791 +51021TIP3 H164670 5.717 4.537 2.331 -0.2406 -0.4845 0.6810 +51021TIP3 H264671 5.584 4.558 2.402 -0.1948 0.6289 0.4480 +51022TIP3 OH264672 4.581 7.497 2.085 0.7186 -0.1824 -0.2936 +51022TIP3 H164673 4.520 7.551 2.035 -0.3494 -0.9629 0.1124 +51022TIP3 H264674 4.629 7.447 2.018 0.2368 -0.2491 -0.5986 +51023TIP3 OH264675 9.580 2.527 1.754 -0.1091 0.1763 -0.2973 +51023TIP3 H164676 9.541 2.588 1.817 -0.1117 -0.5899 0.4652 +51023TIP3 H264677 9.641 2.475 1.807 -0.5859 -0.9116 -0.8035 +51024TIP3 OH264678 2.923 4.044 2.732 0.1225 -0.4263 0.6689 +51024TIP3 H164679 2.867 4.000 2.668 0.2489 -1.2170 1.0995 +51024TIP3 H264680 2.877 4.125 2.752 -1.1159 -1.2776 1.3690 +51025TIP3 OH264681 7.417 10.320 21.839 -0.3306 -0.4548 -0.1905 +51025TIP3 H164682 7.413 10.305 21.933 1.2350 1.1693 0.1962 +51025TIP3 H264683 7.461 10.243 21.804 1.2909 -0.0093 0.7725 +51026TIP3 OH264684 9.573 11.597 21.769 -0.6029 0.2374 -0.9688 +51026TIP3 H164685 9.578 11.692 21.777 -3.9665 0.4319 0.6617 +51026TIP3 H264686 9.517 11.582 21.693 -1.1971 -0.3628 -0.4304 +51027TIP3 OH264687 1.229 11.010 1.014 0.2277 0.0328 0.4258 +51027TIP3 H164688 1.229 11.067 0.937 1.0854 -0.0376 0.3634 +51027TIP3 H264689 1.310 10.959 1.006 -0.2447 -0.7883 0.7806 +51028TIP3 OH264690 7.558 5.421 3.151 -0.0996 -0.4803 -0.1619 +51028TIP3 H164691 7.591 5.351 3.095 1.0379 -0.3094 0.2768 +51028TIP3 H264692 7.463 5.412 3.147 -0.1061 0.1142 -2.8889 +51029TIP3 OH264693 8.188 11.124 23.105 0.4901 0.4499 -0.6383 +51029TIP3 H164694 8.176 11.037 23.067 -0.8184 0.0831 0.5073 +51029TIP3 H264695 8.262 11.113 23.165 -0.8040 -0.4112 0.8798 +51030TIP3 OH264696 6.586 7.807 21.102 -0.1667 -0.4446 -0.0421 +51030TIP3 H164697 6.540 7.867 21.161 0.9324 -1.5228 2.0075 +51030TIP3 H264698 6.634 7.748 21.160 2.4479 -0.4551 -2.0325 +51031TIP3 OH264699 9.912 8.782 2.757 -0.1060 -0.4714 -0.3827 +51031TIP3 H164700 9.831 8.750 2.718 -0.2907 0.3013 -0.6618 +51031TIP3 H264701 9.965 8.809 2.683 0.4297 -1.0278 -0.2018 +51032TIP3 OH264702 6.487 5.919 21.703 0.4354 0.1812 0.0166 +51032TIP3 H164703 6.561 5.938 21.646 0.1384 0.9986 -0.1052 +51032TIP3 H264704 6.410 5.941 21.650 -0.0463 -2.7582 -0.7223 +51033TIP3 OH264705 4.082 1.048 2.686 0.1843 -0.2762 0.3554 +51033TIP3 H164706 4.068 1.140 2.662 1.2632 0.3539 2.0164 +51033TIP3 H264707 4.011 1.001 2.641 -0.5420 1.3814 -0.3267 +51034TIP3 OH264708 8.137 6.082 19.932 -0.1226 0.1957 0.7459 +51034TIP3 H164709 8.060 6.109 19.882 0.1611 -0.6434 -0.1711 +51034TIP3 H264710 8.211 6.110 19.879 0.1826 -1.6565 0.1181 +51035TIP3 OH264711 6.050 7.005 3.871 -0.2276 -0.2176 0.0816 +51035TIP3 H164712 6.057 7.017 3.966 -0.4435 1.3544 -0.0824 +51035TIP3 H264713 6.055 6.910 3.859 -1.6749 -0.5512 1.7823 +51036TIP3 OH264714 9.857 3.237 19.990 -0.1413 0.1339 -0.2536 +51036TIP3 H164715 9.818 3.169 20.044 -1.0845 0.5615 -0.3783 +51036TIP3 H264716 9.917 3.190 19.931 0.9396 -0.3363 1.1543 +51037TIP3 OH264717 2.635 8.977 -0.009 -0.0154 0.1819 0.1426 +51037TIP3 H164718 2.619 8.890 -0.045 -2.8121 0.4492 0.4986 +51037TIP3 H264719 2.625 8.967 0.086 0.9331 0.6532 0.3021 +51038TIP3 OH264720 6.971 6.630 20.965 -1.0521 0.1607 -0.2731 +51038TIP3 H164721 7.035 6.701 20.962 -0.1090 -0.6826 -1.6701 +51038TIP3 H264722 7.018 6.558 21.007 -0.6399 -0.8074 -2.2595 +51039TIP3 OH264723 8.868 10.697 3.447 0.6648 -0.6491 0.6148 +51039TIP3 H164724 8.793 10.747 3.480 -0.6992 -1.3001 -1.2959 +51039TIP3 H264725 8.943 10.754 3.462 -0.3997 0.6222 1.3490 +51040TIP3 OH264726 6.586 7.493 23.504 -0.3321 -0.0316 0.1375 +51040TIP3 H164727 6.680 7.481 23.516 0.0163 1.0809 -1.2303 +51040TIP3 H264728 6.552 7.404 23.489 0.7329 -0.3023 -0.8154 +51041TIP3 OH264729 6.617 2.195 0.885 0.1505 -0.4068 0.4475 +51041TIP3 H164730 6.546 2.258 0.900 0.4689 -0.4625 2.4860 +51041TIP3 H264731 6.573 2.111 0.880 -0.1107 -0.2243 -0.4685 +51042TIP3 OH264732 8.411 8.585 4.110 1.0405 0.5873 0.5567 +51042TIP3 H164733 8.432 8.633 4.190 0.9450 -0.0675 0.9810 +51042TIP3 H264734 8.399 8.494 4.139 -0.1575 0.5449 -0.0131 +51043TIP3 OH264735 9.573 6.017 21.000 0.1084 0.3706 -0.5075 +51043TIP3 H164736 9.644 6.042 20.941 -0.2649 0.6681 -0.8318 +51043TIP3 H264737 9.606 6.040 21.087 1.6364 -2.2381 -0.2979 +51044TIP3 OH264738 0.821 9.578 1.146 -0.3264 -0.4808 0.2568 +51044TIP3 H164739 0.845 9.487 1.164 0.5450 -0.4962 -0.8743 +51044TIP3 H264740 0.755 9.572 1.077 -1.0862 -0.2807 0.9461 +51045TIP3 OH264741 8.251 4.785 0.947 -0.2196 0.0025 0.4743 +51045TIP3 H164742 8.243 4.864 0.895 -0.5262 0.4901 1.2471 +51045TIP3 H264743 8.341 4.755 0.932 -0.4344 -0.1226 -0.6675 +51046TIP3 OH264744 8.457 0.515 19.568 0.3259 -0.3677 -0.3477 +51046TIP3 H164745 8.509 0.437 19.553 0.7883 -0.1444 0.0726 +51046TIP3 H264746 8.370 0.492 19.534 0.6050 -0.8548 -0.7483 +51047TIP3 OH264747 4.974 8.236 21.897 -0.3861 -0.4436 -0.2399 +51047TIP3 H164748 5.066 8.252 21.878 -0.2937 -1.4593 -0.7212 +51047TIP3 H264749 4.958 8.281 21.979 1.2529 -2.4427 1.2898 +51048TIP3 OH264750 0.411 6.955 3.811 -0.2713 -1.1122 -1.0177 +51048TIP3 H164751 0.494 6.925 3.849 0.1850 -0.3880 -1.4163 +51048TIP3 H264752 0.348 6.945 3.882 0.5905 0.3228 0.0036 +51049TIP3 OH264753 0.818 0.981 2.198 0.3034 -0.5081 0.0539 +51049TIP3 H164754 0.841 0.890 2.183 -1.6130 -0.8940 -0.8126 +51049TIP3 H264755 0.880 1.011 2.264 -0.4093 -3.1061 2.0754 +51050TIP3 OH264756 9.141 1.467 3.277 -0.2122 -0.0060 0.9121 +51050TIP3 H164757 9.204 1.399 3.253 0.3794 0.5874 0.7483 +51050TIP3 H264758 9.068 1.456 3.216 1.9614 2.5229 -2.5148 +51051TIP3 OH264759 4.072 5.167 19.707 -0.6433 0.2817 0.3341 +51051TIP3 H164760 4.133 5.228 19.664 1.7364 -1.3172 1.2304 +51051TIP3 H264761 4.028 5.122 19.635 0.2333 0.5459 -0.3897 +51052TIP3 OH264762 5.296 1.532 1.009 0.7261 -0.0453 -0.4942 +51052TIP3 H164763 5.272 1.440 1.006 -1.4457 0.3759 1.4677 +51052TIP3 H264764 5.216 1.579 0.988 0.6128 1.4044 2.6493 +51053TIP3 OH264765 8.158 3.206 1.006 0.0619 -0.0679 0.4211 +51053TIP3 H164766 8.142 3.122 1.048 -1.0020 -0.3259 -0.4690 +51053TIP3 H264767 8.195 3.261 1.076 0.5254 -1.1759 1.0687 +51054TIP3 OH264768 8.791 2.179 19.537 0.4457 -0.3569 0.0329 +51054TIP3 H164769 8.877 2.141 19.558 0.5523 -1.4290 -2.0937 +51054TIP3 H264770 8.770 2.145 19.450 -2.3860 -0.5563 0.6781 +51055TIP3 OH264771 10.196 8.901 2.660 0.6460 0.3837 -0.4448 +51055TIP3 H164772 10.223 8.814 2.631 -1.5886 -0.2763 -0.7994 +51055TIP3 H264773 10.207 8.957 2.583 0.7435 0.0904 -0.6444 +51056TIP3 OH264774 6.423 6.412 22.839 -0.0338 -0.1075 0.1996 +51056TIP3 H164775 6.467 6.445 22.917 1.2969 -0.8845 -0.1956 +51056TIP3 H264776 6.490 6.411 22.771 -0.4246 -2.0469 -0.2241 +51057TIP3 OH264777 6.803 7.070 2.862 -0.7709 0.3215 0.0907 +51057TIP3 H164778 6.856 7.146 2.836 -1.3355 0.7862 0.2666 +51057TIP3 H264779 6.865 6.997 2.863 0.0609 0.9873 1.0640 +51058TIP3 OH264780 0.882 10.829 2.488 -0.3122 0.6695 -0.4891 +51058TIP3 H164781 0.805 10.885 2.482 -0.9415 0.1279 1.5427 +51058TIP3 H264782 0.934 10.851 2.411 -1.5347 2.4943 -0.8663 +51059TIP3 OH264783 5.145 8.050 21.104 -0.4170 0.1057 0.4472 +51059TIP3 H164784 5.117 8.142 21.111 -0.8161 0.2800 -2.3051 +51059TIP3 H264785 5.224 8.054 21.050 -0.5921 -1.1898 0.0748 +51060TIP3 OH264786 10.938 5.367 21.798 -0.0270 0.1260 0.2725 +51060TIP3 H164787 10.944 5.461 21.814 0.5595 0.2659 -0.6896 +51060TIP3 H264788 10.850 5.354 21.763 0.3933 0.5612 -1.0126 +51061TIP3 OH264789 2.349 10.430 20.269 0.3297 0.4586 0.7749 +51061TIP3 H164790 2.258 10.403 20.254 0.9037 -0.5356 -1.3489 +51061TIP3 H264791 2.400 10.350 20.257 1.5671 1.1980 0.9277 +51062TIP3 OH264792 7.628 5.366 20.334 0.7983 0.2904 -1.0340 +51062TIP3 H164793 7.599 5.451 20.301 0.7922 -0.3314 -2.7089 +51062TIP3 H264794 7.566 5.303 20.298 2.1665 -0.6768 -1.8068 +51063TIP3 OH264795 8.612 2.836 0.634 0.0651 0.2222 -0.2045 +51063TIP3 H164796 8.611 2.804 0.544 -0.6095 -0.7906 0.1403 +51063TIP3 H264797 8.532 2.799 0.673 1.4706 -1.2565 1.4466 +51064TIP3 OH264798 10.120 3.188 20.506 -0.0269 -0.7412 0.0969 +51064TIP3 H164799 10.190 3.249 20.529 -0.9162 0.5283 -0.4308 +51064TIP3 H264800 10.058 3.196 20.579 -1.5113 1.1895 -1.2716 +51065TIP3 OH264801 2.366 1.893 1.798 0.3994 -0.0746 0.0786 +51065TIP3 H164802 2.348 1.890 1.704 -1.1492 0.8501 0.3086 +51065TIP3 H264803 2.379 1.986 1.817 1.3581 -0.3199 0.6795 +51066TIP3 OH264804 1.624 10.182 3.236 -0.0140 -0.2540 0.7365 +51066TIP3 H164805 1.587 10.105 3.193 1.1572 -2.2782 3.1159 +51066TIP3 H264806 1.599 10.173 3.328 0.7941 1.8529 1.2263 +51067TIP3 OH264807 9.605 4.426 20.273 -0.1574 0.0916 -0.0128 +51067TIP3 H164808 9.534 4.471 20.227 -0.8980 -1.0521 -0.0530 +51067TIP3 H264809 9.666 4.401 20.204 1.1472 2.4663 0.1882 +51068TIP3 OH264810 11.332 1.261 2.126 -0.1212 0.0390 0.3744 +51068TIP3 H164811 11.361 1.331 2.184 0.8264 -1.3974 1.7147 +51068TIP3 H264812 11.290 1.198 2.184 -1.3636 -0.3114 -0.8614 +51069TIP3 OH264813 10.186 8.203 21.504 -0.3935 0.3170 0.3709 +51069TIP3 H164814 10.213 8.126 21.555 -0.3053 -0.6727 -1.0970 +51069TIP3 H264815 10.108 8.234 21.549 -2.5910 -2.8055 -0.9312 +51070TIP3 OH264816 10.042 4.857 4.052 0.2293 -0.1317 0.4952 +51070TIP3 H164817 9.972 4.807 4.008 1.3742 0.8984 -2.7823 +51070TIP3 H264818 10.036 4.944 4.014 3.3388 -0.0365 -0.0186 +51071TIP3 OH264819 4.177 5.379 4.006 -0.0919 -0.1773 0.4472 +51071TIP3 H164820 4.119 5.411 3.937 0.5033 -0.3919 -0.1630 +51071TIP3 H264821 4.222 5.457 4.038 -0.1719 -0.1133 0.4035 +51072TIP3 OH264822 0.794 6.462 2.136 -0.1230 0.0748 -0.0626 +51072TIP3 H164823 0.766 6.491 2.049 1.8142 0.0087 -0.7510 +51072TIP3 H264824 0.720 6.411 2.169 -0.8044 -0.0983 -1.7636 +51073TIP3 OH264825 1.554 1.074 19.841 0.0656 0.5743 -0.4571 +51073TIP3 H164826 1.527 0.984 19.860 2.0516 -0.1291 -0.7978 +51073TIP3 H264827 1.543 1.081 19.746 -0.1372 0.7223 -0.4234 +51074TIP3 OH264828 0.554 6.705 21.378 0.0027 -0.6807 -0.3531 +51074TIP3 H164829 0.619 6.654 21.331 -2.3358 -2.0396 -2.3835 +51074TIP3 H264830 0.490 6.729 21.311 -1.2144 1.2431 1.3757 +51075TIP3 OH264831 9.364 1.125 21.137 -0.0221 0.1852 -0.5229 +51075TIP3 H164832 9.323 1.043 21.162 -0.9695 0.8577 0.2305 +51075TIP3 H264833 9.296 1.172 21.088 0.2709 0.7944 -0.3583 +51076TIP3 OH264834 0.933 7.175 20.356 0.0116 0.0027 -0.1695 +51076TIP3 H164835 0.842 7.186 20.328 0.3015 1.4636 -0.6397 +51076TIP3 H264836 0.965 7.101 20.306 -0.3482 0.7499 -1.5499 +51077TIP3 OH264837 4.425 5.629 3.514 0.2710 0.0439 0.1739 +51077TIP3 H164838 4.445 5.722 3.528 -0.0480 0.1654 -0.1675 +51077TIP3 H264839 4.370 5.605 3.588 1.8001 -0.3448 1.2437 +51078TIP3 OH264840 10.940 2.409 3.527 0.1391 -0.0475 -0.8142 +51078TIP3 H164841 10.980 2.321 3.529 0.3674 0.0620 -0.2688 +51078TIP3 H264842 10.961 2.446 3.613 1.5220 1.1990 -1.6492 +51079TIP3 OH264843 9.844 1.264 1.578 0.0933 -0.4905 0.6156 +51079TIP3 H164844 9.803 1.212 1.647 0.3553 -1.1595 0.2810 +51079TIP3 H264845 9.919 1.305 1.621 -0.8436 0.6551 1.2035 +51080TIP3 OH264846 1.486 0.718 1.420 0.4245 -0.1542 -0.1398 +51080TIP3 H164847 1.562 0.678 1.378 0.9955 0.6042 0.1389 +51080TIP3 H264848 1.412 0.695 1.364 0.9446 -0.4149 -0.7333 +51081TIP3 OH264849 10.672 9.723 22.127 0.3444 0.1967 0.2461 +51081TIP3 H164850 10.660 9.636 22.089 1.0374 -0.5965 1.7527 +51081TIP3 H264851 10.763 9.746 22.105 0.6698 -0.1603 1.1655 +51082TIP3 OH264852 3.515 9.937 2.733 0.0703 -0.1563 -0.1602 +51082TIP3 H164853 3.602 9.932 2.771 -0.6447 -0.7694 1.5225 +51082TIP3 H264854 3.525 9.900 2.645 1.5971 0.3138 -0.2057 +51083TIP3 OH264855 9.286 2.708 0.749 -0.4010 -0.6448 -0.2544 +51083TIP3 H164856 9.224 2.648 0.708 -1.6082 1.0277 -0.9739 +51083TIP3 H264857 9.347 2.731 0.679 -0.7405 -0.0068 -0.3430 +51084TIP3 OH264858 11.080 0.237 21.533 0.4235 0.8656 -0.0023 +51084TIP3 H164859 11.082 0.322 21.577 0.4536 -0.0406 1.8213 +51084TIP3 H264860 11.172 0.213 21.523 0.4019 -0.1208 1.8986 +51085TIP3 OH264861 5.094 0.647 23.218 0.4584 0.4453 0.3854 +51085TIP3 H164862 5.049 0.725 23.187 -0.0788 -0.1375 -0.3513 +51085TIP3 H264863 5.155 0.678 23.285 1.1197 1.6655 -0.7393 +51086TIP3 OH264864 0.355 5.377 21.934 -0.4757 -0.5440 -0.1410 +51086TIP3 H164865 0.339 5.316 21.862 -0.8652 0.8560 -1.2894 +51086TIP3 H264866 0.299 5.345 22.005 -0.5964 -1.5703 -0.6820 +51087TIP3 OH264867 5.579 8.486 0.224 0.5373 -0.7980 0.0093 +51087TIP3 H164868 5.484 8.485 0.208 0.3372 0.5724 0.9528 +51087TIP3 H264869 5.589 8.441 0.308 0.7330 -0.9269 -0.0827 +51088TIP3 OH264870 1.171 1.532 1.499 0.0902 0.2925 -0.0248 +51088TIP3 H164871 1.232 1.605 1.491 2.0610 -1.2186 0.3657 +51088TIP3 H264872 1.196 1.489 1.581 0.1082 -1.7458 -1.0395 +51089TIP3 OH264873 6.651 4.068 19.277 0.3962 0.0066 -0.5974 +51089TIP3 H164874 6.568 4.065 19.324 -0.2233 -0.8969 -1.6777 +51089TIP3 H264875 6.677 3.976 19.269 0.7740 0.1807 -1.4930 +51090TIP3 OH264876 6.647 9.319 1.166 0.3605 0.0010 0.3414 +51090TIP3 H164877 6.624 9.262 1.239 -1.5498 1.9751 1.4299 +51090TIP3 H264878 6.596 9.286 1.092 1.0765 -1.0608 0.3075 +51091TIP3 OH264879 4.611 3.920 22.184 0.1629 -0.0981 0.5232 +51091TIP3 H164880 4.631 4.003 22.141 1.6925 -0.4452 0.5093 +51091TIP3 H264881 4.690 3.899 22.234 -0.1418 -1.6171 0.4236 +51092TIP3 OH264882 8.944 9.898 22.516 -0.1148 0.3874 0.5931 +51092TIP3 H164883 8.926 9.879 22.424 1.0581 0.2649 0.3649 +51092TIP3 H264884 8.903 9.983 22.532 0.1795 0.6855 -0.2121 +51093TIP3 OH264885 2.997 5.224 0.815 -0.3964 0.5532 -0.1433 +51093TIP3 H164886 3.086 5.254 0.798 -0.2743 -0.1568 -0.8179 +51093TIP3 H264887 3.002 5.180 0.900 -0.3702 1.5573 0.3844 +51094TIP3 OH264888 5.694 5.256 19.407 -0.0726 -0.0548 -0.1155 +51094TIP3 H164889 5.613 5.223 19.368 -1.2083 -1.1461 2.8762 +51094TIP3 H264890 5.727 5.183 19.459 0.9773 1.4347 1.4141 +51095TIP3 OH264891 9.073 11.558 22.078 -0.3551 0.4276 0.0679 +51095TIP3 H164892 9.093 11.501 22.152 0.8573 -1.8792 -1.8839 +51095TIP3 H264893 9.042 11.639 22.118 2.1212 0.0470 3.1266 +51096TIP3 OH264894 10.026 7.355 3.248 -0.0990 -0.6323 -0.9806 +51096TIP3 H164895 9.966 7.430 3.243 -0.8951 -1.1081 0.5845 +51096TIP3 H264896 10.113 7.394 3.241 -0.3979 0.7205 1.3953 +51097TIP3 OH264897 7.829 0.150 1.466 0.5679 0.3639 0.4545 +51097TIP3 H164898 7.878 0.111 1.537 0.8813 2.2295 1.3347 +51097TIP3 H264899 7.738 0.153 1.497 0.5069 0.1577 0.3008 +51098TIP3 OH264900 6.583 7.873 3.659 0.3015 0.8617 0.0909 +51098TIP3 H164901 6.539 7.813 3.719 0.5444 0.7650 0.1744 +51098TIP3 H264902 6.517 7.938 3.637 0.0534 0.6018 0.0547 +51099TIP3 OH264903 4.434 5.957 20.815 -0.5349 0.2202 0.1076 +51099TIP3 H164904 4.373 5.920 20.751 -1.4787 0.0041 1.1079 +51099TIP3 H264905 4.475 6.031 20.769 -0.9333 -0.1420 -0.8584 +51100TIP3 OH264906 10.864 4.361 1.113 -0.4252 0.3787 -0.0474 +51100TIP3 H164907 10.824 4.379 1.028 -2.3704 -1.2743 0.4476 +51100TIP3 H264908 10.853 4.442 1.163 0.3353 1.2097 -1.1890 +51101TIP3 OH264909 4.691 2.647 3.178 0.2763 0.1281 -0.3849 +51101TIP3 H164910 4.628 2.586 3.216 -0.5812 0.7427 -0.7833 +51101TIP3 H264911 4.684 2.635 3.084 0.1683 0.7599 -0.4641 +51102TIP3 OH264912 2.226 1.713 19.496 -0.7338 0.5432 0.4521 +51102TIP3 H164913 2.287 1.751 19.433 -1.3894 2.5581 0.9290 +51102TIP3 H264914 2.225 1.776 19.568 -3.0065 0.3598 0.6550 +51103TIP3 OH264915 8.496 0.088 0.694 -0.0107 0.1502 -0.1915 +51103TIP3 H164916 8.542 0.106 0.612 -0.9786 1.8604 -0.4056 +51103TIP3 H264917 8.563 0.096 0.761 0.3676 0.9257 -0.6453 +51104TIP3 OH264918 5.955 2.034 1.724 0.2620 0.4088 -0.0011 +51104TIP3 H164919 5.908 1.952 1.737 -0.4828 0.6753 -0.8811 +51104TIP3 H264920 5.936 2.085 1.803 -1.0125 0.5341 -0.3567 +51105TIP3 OH264921 4.178 8.296 23.199 0.0348 0.3199 0.3418 +51105TIP3 H164922 4.140 8.343 23.125 1.0620 0.3805 -0.1650 +51105TIP3 H264923 4.111 8.232 23.225 -0.3028 0.2536 -0.6794 +51106TIP3 OH264924 11.438 11.097 20.569 -0.0263 -0.1489 -0.0942 +51106TIP3 H164925 11.521 11.122 20.530 -1.1686 0.6635 -2.1979 +51106TIP3 H264926 11.412 11.173 20.621 1.5343 -1.2625 2.5211 +51107TIP3 OH264927 10.779 1.511 21.266 0.3756 -0.3078 0.0999 +51107TIP3 H164928 10.791 1.553 21.181 1.3713 -0.5337 0.1073 +51107TIP3 H264929 10.834 1.562 21.326 -0.8910 0.2964 0.7741 +51108TIP3 OH264930 3.819 1.262 3.003 0.1820 0.2447 0.4929 +51108TIP3 H164931 3.795 1.170 3.018 0.3411 0.0277 -0.4632 +51108TIP3 H264932 3.740 1.311 3.024 -0.3936 -0.2552 -0.4228 +51109TIP3 OH264933 7.398 6.485 3.975 0.4170 0.0545 0.2231 +51109TIP3 H164934 7.462 6.419 3.947 0.9321 0.9342 -0.7632 +51109TIP3 H264935 7.337 6.491 3.901 0.3894 0.7009 0.2947 +51110TIP3 OH264936 9.127 3.138 2.718 0.3918 -0.0524 0.9193 +51110TIP3 H164937 9.073 3.168 2.644 -0.2776 -0.4446 1.2370 +51110TIP3 H264938 9.066 3.089 2.773 0.7823 0.6073 1.9611 +51111TIP3 OH264939 1.430 11.593 23.511 0.2942 0.1717 -0.1862 +51111TIP3 H164940 1.347 11.633 23.538 0.8488 0.5975 0.9175 +51111TIP3 H264941 1.409 11.552 23.427 -1.0387 0.2592 0.0703 +51112TIP3 OH264942 8.558 2.661 1.833 0.3128 -0.4593 0.0022 +51112TIP3 H164943 8.548 2.744 1.786 0.6909 -0.9843 -1.0563 +51112TIP3 H264944 8.648 2.661 1.864 0.2392 -0.3655 0.2147 +51113TIP3 OH264945 4.092 5.239 0.586 -0.2110 -0.2334 0.3050 +51113TIP3 H164946 4.121 5.148 0.575 -1.2248 -0.5164 -0.2032 +51113TIP3 H264947 4.141 5.289 0.521 1.3818 -0.1605 1.5094 +51114TIP3 OH264948 10.182 2.669 19.994 -0.0591 0.1753 0.1208 +51114TIP3 H164949 10.261 2.687 19.943 -0.4064 -1.2519 -0.9827 +51114TIP3 H264950 10.207 2.600 20.055 -0.5741 -0.6911 -0.6218 +51115TIP3 OH264951 1.919 3.477 3.504 0.0636 0.3167 0.1613 +51115TIP3 H164952 1.846 3.424 3.536 0.8751 0.9357 3.3911 +51115TIP3 H264953 1.897 3.567 3.530 1.4678 0.6576 0.2732 +51116TIP3 OH264954 5.486 9.192 3.402 1.2753 -0.1075 -0.3437 +51116TIP3 H164955 5.479 9.273 3.452 0.2369 -1.2740 1.5516 +51116TIP3 H264956 5.446 9.212 3.317 -0.3881 0.9726 0.6418 +51117TIP3 OH264957 2.383 2.085 3.989 0.1585 0.4067 -0.4285 +51117TIP3 H164958 2.342 2.154 3.937 -0.5121 0.9558 0.7637 +51117TIP3 H264959 2.424 2.132 4.062 0.0884 -0.4035 0.1556 +51118TIP3 OH264960 2.114 1.792 19.162 -0.2318 0.8202 0.9131 +51118TIP3 H164961 2.077 1.873 19.126 -1.2076 0.5825 1.3385 +51118TIP3 H264962 2.038 1.736 19.177 0.3684 0.0905 1.2844 +51119TIP3 OH264963 3.897 5.400 0.406 -0.0861 -0.2221 0.4167 +51119TIP3 H164964 3.875 5.307 0.395 0.3122 -0.2713 0.0043 +51119TIP3 H264965 3.993 5.400 0.414 -0.0633 0.1757 0.1495 +51120TIP3 OH264966 4.485 2.884 19.522 0.1994 0.0228 0.3162 +51120TIP3 H164967 4.452 2.963 19.478 -0.4786 0.2731 1.2302 +51120TIP3 H264968 4.427 2.874 19.598 0.5974 -1.0729 0.4871 +51121TIP3 OH264969 5.115 4.432 3.136 -0.2194 -0.5593 0.3703 +51121TIP3 H164970 5.117 4.351 3.085 0.7788 0.9214 -2.1457 +51121TIP3 H264971 5.024 4.463 3.128 -0.3274 -0.8751 0.3684 +51122TIP3 OH264972 2.187 9.114 23.224 -0.1615 -0.7069 -1.0409 +51122TIP3 H164973 2.243 9.074 23.158 0.1443 -0.3448 -1.0029 +51122TIP3 H264974 2.118 9.050 23.239 1.4738 -2.2126 0.5822 +51123TIP3 OH264975 1.547 9.132 20.428 -0.3830 -0.3373 -0.3123 +51123TIP3 H164976 1.484 9.163 20.494 1.1998 0.1286 1.0460 +51123TIP3 H264977 1.565 9.209 20.374 -1.1374 -0.5312 -0.8503 +51124TIP3 OH264978 10.387 7.440 1.600 -0.2192 0.9340 -0.4732 +51124TIP3 H164979 10.406 7.376 1.668 -0.3691 1.1033 -0.2701 +51124TIP3 H264980 10.439 7.413 1.525 -0.9056 0.0948 -0.6587 +51125TIP3 OH264981 7.908 2.411 23.405 0.1875 -0.4606 -0.0789 +51125TIP3 H164982 7.860 2.373 23.478 0.0137 -0.2302 -0.0720 +51125TIP3 H264983 7.840 2.450 23.349 0.2162 -1.5178 -0.8966 +51126TIP3 OH264984 3.346 10.615 0.858 0.4187 0.3951 0.4535 +51126TIP3 H164985 3.352 10.636 0.764 1.3807 -1.3978 0.0696 +51126TIP3 H264986 3.288 10.682 0.893 0.2745 1.3057 -1.3644 +51127TIP3 OH264987 0.240 9.086 21.096 0.0314 0.3192 0.1447 +51127TIP3 H164988 0.166 9.037 21.060 -0.8307 0.6109 1.4592 +51127TIP3 H264989 0.241 9.063 21.189 1.4745 0.4817 0.1858 +51128TIP3 OH264990 7.937 7.267 21.917 0.4732 0.2058 -0.7013 +51128TIP3 H164991 7.973 7.182 21.890 0.7247 0.3123 -0.7020 +51128TIP3 H264992 7.970 7.329 21.853 -0.3235 0.1935 -1.1471 +51129TIP3 OH264993 0.859 9.567 1.973 0.5493 -0.2073 -0.3235 +51129TIP3 H164994 0.777 9.578 2.021 -0.0954 -1.0491 -1.2091 +51129TIP3 H264995 0.887 9.657 1.954 0.9820 0.1809 1.8189 +51130TIP3 OH264996 0.071 11.115 3.136 0.2488 -0.2405 0.0924 +51130TIP3 H164997 0.155 11.069 3.133 0.7688 0.7406 -1.6415 +51130TIP3 H264998 0.007 11.049 3.108 0.3906 -1.0035 1.4701 +51131TIP3 OH264999 0.740 6.996 3.246 -0.4180 -0.1565 0.2992 +51131TIP3 H165000 0.762 6.903 3.237 0.3553 0.0713 -0.3068 +51131TIP3 H265001 0.824 7.039 3.260 -0.5855 0.6305 -1.0025 +51132TIP3 OH265002 9.901 3.318 20.364 -0.2380 0.4321 -0.2245 +51132TIP3 H165003 9.990 3.322 20.330 0.2762 -0.6860 0.9265 +51132TIP3 H265004 9.906 3.360 20.450 -0.8438 0.4648 -0.2012 +51133TIP3 OH265005 2.776 4.091 19.214 0.3527 0.3348 -0.1698 +51133TIP3 H165006 2.747 4.181 19.233 -2.2086 -0.4081 -0.1840 +51133TIP3 H265007 2.855 4.102 19.161 -0.6183 2.6304 -1.2883 +51134TIP3 OH265008 0.161 5.022 3.847 -0.3011 0.0763 -0.7064 +51134TIP3 H165009 0.081 5.050 3.890 0.7692 1.5374 0.4144 +51134TIP3 H265010 0.193 5.100 3.801 0.8149 -0.2869 -0.5884 +51135TIP3 OH265011 2.912 10.664 22.139 0.0589 -0.3120 0.2666 +51135TIP3 H165012 2.881 10.656 22.049 -1.5260 -1.0217 0.8433 +51135TIP3 H265013 2.956 10.581 22.156 -0.9547 -0.7963 0.6048 +51136TIP3 OH265014 4.552 0.259 19.673 -0.4344 -0.7113 -0.0454 +51136TIP3 H165015 4.509 0.313 19.739 0.6738 -0.9437 0.8916 +51136TIP3 H265016 4.643 0.288 19.674 -0.1946 -1.4081 -0.7712 +51137TIP3 OH265017 5.965 4.917 0.420 0.2685 0.1789 -0.7167 +51137TIP3 H165018 5.994 4.899 0.330 -0.3162 0.8631 -1.0529 +51137TIP3 H265019 6.006 4.848 0.472 1.3227 0.2716 -1.3789 +51138TIP3 OH265020 6.412 1.233 22.324 -0.1917 -0.6667 0.0235 +51138TIP3 H165021 6.411 1.282 22.406 0.5843 -0.4582 -0.0894 +51138TIP3 H265022 6.465 1.286 22.265 0.5064 -1.5549 -0.1525 +51139TIP3 OH265023 9.607 8.384 19.847 0.0143 0.1531 -0.4696 +51139TIP3 H165024 9.561 8.405 19.929 -0.0738 0.8937 -0.7006 +51139TIP3 H265025 9.558 8.310 19.810 -0.6786 0.5913 -0.4494 +51140TIP3 OH265026 5.914 8.043 1.111 -0.5828 0.1147 0.1062 +51140TIP3 H165027 5.943 7.983 1.042 -0.8953 2.5640 -2.3483 +51140TIP3 H265028 5.825 8.012 1.133 -0.7974 -0.2545 -1.1989 +51141TIP3 OH265029 7.590 2.628 22.446 -0.3943 -0.3731 -0.3891 +51141TIP3 H165030 7.647 2.596 22.376 -0.1187 -0.1932 -0.2455 +51141TIP3 H265031 7.576 2.720 22.425 1.2359 0.1906 0.8221 +51142TIP3 OH265032 2.578 3.748 22.555 0.2030 0.4584 -0.1465 +51142TIP3 H165033 2.562 3.709 22.469 3.0573 1.2566 -1.1705 +51142TIP3 H265034 2.556 3.840 22.543 1.7320 0.8117 -0.4481 +51143TIP3 OH265035 0.115 5.378 19.915 0.1216 0.1420 0.7856 +51143TIP3 H165036 0.187 5.319 19.893 0.7488 0.9031 0.7361 +51143TIP3 H265037 0.144 5.422 19.995 -0.3039 0.4352 0.7824 +51144TIP3 OH265038 0.745 3.196 19.255 -0.2867 0.2114 0.2329 +51144TIP3 H165039 0.820 3.173 19.200 -1.1634 0.9780 -1.3446 +51144TIP3 H265040 0.670 3.196 19.196 -0.9348 3.3155 0.8586 +51145TIP3 OH265041 10.771 6.189 23.213 -0.3338 -0.1750 -0.3424 +51145TIP3 H165042 10.690 6.176 23.164 -1.2041 2.2280 0.3266 +51145TIP3 H265043 10.770 6.281 23.239 1.4503 -0.6362 1.7502 +51146TIP3 OH265044 8.114 5.796 22.328 0.9175 0.6763 -0.0438 +51146TIP3 H165045 8.185 5.775 22.388 1.3788 0.5673 -0.6110 +51146TIP3 H265046 8.035 5.797 22.382 1.3119 0.4973 0.5389 +51147TIP3 OH265047 11.521 9.620 22.781 -0.0923 0.1828 0.7210 +51147TIP3 H165048 11.547 9.579 22.698 -2.1796 -1.4792 0.8025 +51147TIP3 H265049 11.532 9.551 22.847 -1.7486 0.3209 1.2034 +51148TIP3 OH265050 7.343 5.181 22.247 -0.8330 -0.6621 0.3347 +51148TIP3 H165051 7.336 5.224 22.332 -0.4370 3.3540 -1.4187 +51148TIP3 H265052 7.252 5.173 22.217 -0.9194 -1.1603 0.7238 +51149TIP3 OH265053 8.920 7.395 20.483 0.1373 -0.8826 -0.4713 +51149TIP3 H165054 8.939 7.477 20.527 0.7885 -0.8708 -0.7690 +51149TIP3 H265055 8.837 7.411 20.437 1.4205 0.4336 -2.5240 +51150TIP3 OH265056 8.418 1.054 1.982 0.2969 -0.3723 0.6136 +51150TIP3 H165057 8.359 1.013 2.044 0.1115 -0.1205 0.6046 +51150TIP3 H265058 8.440 0.984 1.919 -0.1457 -0.4135 0.5028 +51151TIP3 OH265059 0.844 5.668 1.484 -0.3883 0.1265 -0.1539 +51151TIP3 H165060 0.912 5.603 1.501 -0.3876 0.3121 0.5664 +51151TIP3 H265061 0.869 5.706 1.400 0.8640 0.7537 0.4629 +51152TIP3 OH265062 6.085 5.623 1.988 0.0859 -0.3548 -0.5932 +51152TIP3 H165063 6.025 5.552 1.967 -0.8197 0.1517 0.1876 +51152TIP3 H265064 6.078 5.683 1.913 -1.0306 0.1002 -0.1513 +51153TIP3 OH265065 -0.015 10.261 21.154 0.0066 0.0706 0.1928 +51153TIP3 H165066 0.025 10.260 21.241 0.3882 0.7628 0.0339 +51153TIP3 H265067 0.012 10.179 21.114 0.4134 0.0636 0.4719 +51154TIP3 OH265068 10.529 6.931 20.944 -0.2645 -0.3517 -0.2416 +51154TIP3 H165069 10.508 6.841 20.970 2.3117 -0.7589 0.7416 +51154TIP3 H265070 10.598 6.958 21.005 -1.4619 2.5959 -0.0282 +51155TIP3 OH265071 1.055 8.534 22.675 0.2598 0.1997 0.5545 +51155TIP3 H165072 1.116 8.561 22.744 -1.0422 -0.9251 2.2259 +51155TIP3 H265073 1.102 8.466 22.628 -0.1767 -1.8039 2.8301 +51156TIP3 OH265074 3.868 8.681 22.653 0.0396 -0.1399 0.4331 +51156TIP3 H165075 3.879 8.732 22.734 -1.1529 0.6370 0.1276 +51156TIP3 H265076 3.903 8.738 22.584 -1.1083 0.2051 0.1173 +51157TIP3 OH265077 4.540 3.323 3.036 0.0491 -0.1575 -0.5217 +51157TIP3 H165078 4.634 3.315 3.056 -0.0097 -2.0651 -0.8275 +51157TIP3 H265079 4.536 3.313 2.941 -0.4323 0.4667 -0.5697 +51158TIP3 OH265080 3.447 7.097 4.282 -0.0533 0.2780 0.4617 +51158TIP3 H165081 3.379 7.146 4.236 -0.8981 -1.1929 0.0538 +51158TIP3 H265082 3.487 7.042 4.215 0.0882 -0.4089 1.0899 +51159TIP3 OH265083 9.335 8.980 3.059 -0.0329 -0.1242 0.4590 +51159TIP3 H165084 9.359 9.033 2.983 -0.2481 0.3546 0.7173 +51159TIP3 H265085 9.295 8.902 3.022 -0.1002 0.0877 0.0783 +51160TIP3 OH265086 1.508 10.870 21.417 0.5657 -0.1228 -0.6882 +51160TIP3 H165087 1.532 10.962 21.422 1.9720 -0.2751 -3.2274 +51160TIP3 H265088 1.585 10.824 21.451 0.3462 -0.3959 -0.5560 +51161TIP3 OH265089 4.329 2.038 0.365 0.0737 -0.4744 0.1100 +51161TIP3 H165090 4.393 2.102 0.335 -0.9094 0.0591 -0.8781 +51161TIP3 H265091 4.344 2.033 0.460 -0.7251 2.2756 0.4851 +51162TIP3 OH265092 4.533 4.513 4.084 -0.3420 -0.0218 -0.3128 +51162TIP3 H165093 4.474 4.566 4.031 -0.1322 -0.1550 -0.6813 +51162TIP3 H265094 4.530 4.426 4.044 0.1458 -0.0163 -0.3723 +51163TIP3 OH265095 10.606 10.369 2.589 -0.0847 -0.5686 0.5948 +51163TIP3 H165096 10.665 10.444 2.583 1.6219 -1.8765 0.2892 +51163TIP3 H265097 10.648 10.301 2.537 -1.7138 -1.6809 0.6549 +51164TIP3 OH265098 6.353 1.457 3.350 0.6797 -0.0786 -0.2721 +51164TIP3 H165099 6.358 1.451 3.445 2.2925 -0.1792 -0.3318 +51164TIP3 H265100 6.373 1.368 3.320 -1.0739 -0.3588 -0.7049 +51165TIP3 OH265101 0.728 7.139 3.001 0.6889 0.3066 0.2806 +51165TIP3 H165102 0.725 7.050 2.965 0.4713 0.4481 -0.0487 +51165TIP3 H265103 0.733 7.126 3.096 -0.1183 -0.0469 0.2801 +51166TIP3 OH265104 5.534 10.645 23.201 -0.2275 0.2210 -0.3282 +51166TIP3 H165105 5.621 10.662 23.235 -0.1032 -2.5116 0.9960 +51166TIP3 H265106 5.475 10.678 23.269 -0.3719 3.1312 -1.7333 +51167TIP3 OH265107 10.132 3.520 2.682 0.4220 -0.1034 -0.1350 +51167TIP3 H165108 10.091 3.607 2.686 -0.0331 -0.2632 -1.0125 +51167TIP3 H265109 10.091 3.471 2.754 0.2593 0.2324 0.0038 +51168TIP3 OH265110 6.680 7.935 4.112 -0.1386 0.5364 0.2981 +51168TIP3 H165111 6.679 7.962 4.204 -0.6022 -0.1620 0.5038 +51168TIP3 H265112 6.713 8.012 4.065 -1.5962 1.5383 0.8413 +51169TIP3 OH265113 4.885 8.603 2.268 0.4032 -0.6245 0.8616 +51169TIP3 H165114 4.803 8.632 2.308 -0.2785 -0.7595 -0.3831 +51169TIP3 H265115 4.929 8.684 2.242 -0.3003 -0.6055 -0.3055 +51170TIP3 OH265116 7.379 0.149 20.801 0.2957 -0.0243 -0.2916 +51170TIP3 H165117 7.375 0.215 20.870 1.9184 -0.6847 0.4889 +51170TIP3 H265118 7.294 0.106 20.803 0.4493 -0.3094 1.6113 +51171TIP3 OH265119 11.417 1.403 19.409 0.2498 -0.5733 0.5974 +51171TIP3 H165120 11.483 1.383 19.343 0.4613 -1.1137 0.9659 +51171TIP3 H265121 11.364 1.472 19.370 0.3787 -0.8824 -0.1366 +51172TIP3 OH265122 2.087 7.945 23.138 0.3535 -0.1220 -0.3356 +51172TIP3 H165123 2.008 7.900 23.169 0.3997 -1.5987 -2.1907 +51172TIP3 H265124 2.156 7.917 23.197 -0.2217 0.0579 0.4433 +51173TIP3 OH265125 10.580 4.165 2.903 -0.1570 -0.1392 0.0954 +51173TIP3 H165126 10.584 4.093 2.840 0.3115 -0.3929 0.4091 +51173TIP3 H265127 10.666 4.166 2.944 -1.1129 -1.4033 2.3207 +51174TIP3 OH265128 4.066 6.009 1.622 0.2182 -0.1994 -0.1056 +51174TIP3 H165129 4.002 6.031 1.555 1.2298 0.9312 -0.7382 +51174TIP3 H265130 4.085 6.093 1.665 0.7912 -0.6320 0.5112 +51175TIP3 OH265131 5.039 11.092 21.340 0.4921 -0.4010 0.4448 +51175TIP3 H165132 5.024 11.115 21.432 -0.4523 -1.6638 0.6390 +51175TIP3 H265133 4.955 11.058 21.310 0.3445 1.3902 -1.3530 +51176TIP3 OH265134 8.168 9.111 20.127 -0.8608 0.2598 -0.4623 +51176TIP3 H165135 8.191 9.117 20.035 -2.2749 0.0598 -0.8631 +51176TIP3 H265136 8.219 9.037 20.160 -1.0823 -0.2965 -1.3360 +51177TIP3 OH265137 7.184 6.802 0.455 0.1382 -0.2935 -0.0775 +51177TIP3 H165138 7.197 6.895 0.474 1.7873 0.0470 -2.4653 +51177TIP3 H265139 7.091 6.788 0.471 -0.3662 2.0224 -0.5864 +51178TIP3 OH265140 10.916 3.997 22.096 0.5167 0.1812 -0.4894 +51178TIP3 H165141 10.937 3.978 22.005 -0.3136 0.7070 -0.7982 +51178TIP3 H265142 10.983 4.060 22.123 2.1203 -1.5906 -0.0355 +51179TIP3 OH265143 5.226 7.384 20.372 -0.1934 -0.3176 0.1051 +51179TIP3 H165144 5.185 7.369 20.457 1.1509 -1.5948 0.5873 +51179TIP3 H265145 5.282 7.307 20.359 1.2061 0.8138 -0.9642 +51180TIP3 OH265146 1.380 6.616 20.097 -0.1595 0.0181 -0.2107 +51180TIP3 H165147 1.399 6.676 20.169 1.6210 -0.9115 0.1641 +51180TIP3 H265148 1.373 6.530 20.140 0.2743 -0.4518 -1.0719 +51181TIP3 OH265149 3.493 8.099 19.696 0.4211 0.5404 0.1498 +51181TIP3 H165150 3.441 8.169 19.735 0.7006 1.0527 -0.3828 +51181TIP3 H265151 3.546 8.142 19.629 1.1441 -0.0530 0.3138 +51182TIP3 OH265152 7.182 2.004 23.026 0.1739 0.0153 -0.3866 +51182TIP3 H165153 7.253 2.042 22.975 1.1741 -2.6312 -1.1313 +51182TIP3 H265154 7.122 1.968 22.961 0.9034 -2.4160 0.1690 +51183TIP3 OH265155 5.257 10.527 3.053 -0.0371 -0.2434 0.0362 +51183TIP3 H165156 5.291 10.581 3.125 1.4728 1.4766 -1.8365 +51183TIP3 H265157 5.325 10.533 2.986 -1.2501 -2.0517 -1.4326 +51184TIP3 OH265158 4.285 4.010 19.517 -0.2457 -0.4643 0.2308 +51184TIP3 H165159 4.233 3.931 19.501 -0.9798 -0.0561 0.5500 +51184TIP3 H265160 4.365 3.978 19.558 0.2374 -1.2089 -1.2234 +51185TIP3 OH265161 8.396 5.149 22.751 -0.0074 0.0246 -0.3143 +51185TIP3 H165162 8.369 5.192 22.670 -1.0925 0.6327 0.3553 +51185TIP3 H265163 8.321 5.094 22.775 0.1326 0.1922 0.5154 +51186TIP3 OH265164 8.910 10.425 1.389 0.5624 -0.4018 -0.0339 +51186TIP3 H165165 9.006 10.426 1.389 0.6292 2.0831 -1.1312 +51186TIP3 H265166 8.886 10.507 1.433 -0.8556 1.7479 -4.2562 +51187TIP3 OH265167 2.008 7.701 21.522 -0.3327 -0.1530 -0.2486 +51187TIP3 H165168 1.957 7.724 21.599 -0.9273 0.2041 -0.7392 +51187TIP3 H265169 2.065 7.777 21.507 0.6482 -0.6995 0.5198 +51188TIP3 OH265170 3.365 3.727 1.652 -0.6507 0.8174 0.4636 +51188TIP3 H165171 3.335 3.648 1.607 -0.5808 1.3138 -0.4761 +51188TIP3 H265172 3.449 3.748 1.611 -0.6591 1.3650 0.7178 +51189TIP3 OH265173 10.239 11.616 22.698 0.0281 0.3192 -0.5260 +51189TIP3 H165174 10.303 11.578 22.758 0.3499 -0.8454 -1.5750 +51189TIP3 H265175 10.164 11.639 22.754 0.1121 -1.2129 0.2695 +51190TIP3 OH265176 4.008 4.363 22.513 -0.0028 0.2417 0.5077 +51190TIP3 H165177 4.023 4.278 22.473 -0.1026 0.6855 -0.4899 +51190TIP3 H265178 3.914 4.378 22.503 0.0615 0.5982 0.4055 +51191TIP3 OH265179 10.156 3.001 1.426 0.2476 0.8188 0.6249 +51191TIP3 H165180 10.081 2.942 1.413 0.5285 0.0117 2.4271 +51191TIP3 H265181 10.209 2.990 1.347 -1.6224 1.5939 -0.8141 +51192TIP3 OH265182 6.882 6.735 0.479 0.2985 -0.7269 0.0229 +51192TIP3 H165183 6.900 6.770 0.391 -1.1294 -0.7171 -0.2958 +51192TIP3 H265184 6.820 6.797 0.517 -0.9077 -1.9494 0.1253 +51193TIP3 OH265185 3.552 9.796 19.421 -0.1801 -0.3928 0.5520 +51193TIP3 H165186 3.530 9.885 19.395 0.6107 -0.1860 0.5448 +51193TIP3 H265187 3.486 9.741 19.379 0.6447 -0.0026 -1.3516 +51194TIP3 OH265188 9.561 0.204 2.624 -0.3522 0.2014 0.4997 +51194TIP3 H165189 9.535 0.215 2.716 -1.2970 1.1636 0.1374 +51194TIP3 H265190 9.584 0.292 2.596 -1.5585 0.1767 -0.6214 +51195TIP3 OH265191 10.762 10.889 22.372 -0.6743 0.1763 -0.4594 +51195TIP3 H165192 10.785 10.854 22.286 -3.0788 1.2516 -1.6324 +51195TIP3 H265193 10.835 10.947 22.394 0.7832 -1.3675 -0.9396 +51196TIP3 OH265194 3.239 2.400 3.047 -0.0394 0.3567 -0.3545 +51196TIP3 H165195 3.282 2.315 3.041 -0.8454 -0.0061 -1.2451 +51196TIP3 H265196 3.179 2.392 3.122 2.2512 1.2779 1.6980 +51197TIP3 OH265197 0.868 10.059 1.518 0.2350 -0.0179 0.5571 +51197TIP3 H165198 0.831 10.061 1.606 1.2374 -0.9460 1.0238 +51197TIP3 H265199 0.963 10.057 1.532 0.4572 1.2462 -0.5806 +51198TIP3 OH265200 11.443 6.085 21.269 0.3130 0.3269 0.1443 +51198TIP3 H165201 11.451 6.024 21.342 1.6193 -0.1782 -0.3838 +51198TIP3 H265202 11.351 6.083 21.245 0.3618 -1.6107 0.0073 +51199TIP3 OH265203 6.689 7.198 2.129 -0.3091 -0.1376 -0.5924 +51199TIP3 H165204 6.656 7.147 2.055 -2.4353 -0.5771 0.5764 +51199TIP3 H265205 6.729 7.133 2.187 0.0190 0.0104 -0.6459 +51200TIP3 OH265206 0.565 10.477 1.869 -0.1343 -0.2784 -0.3573 +51200TIP3 H165207 0.530 10.557 1.831 -0.8065 0.0749 0.9584 +51200TIP3 H265208 0.587 10.422 1.793 -0.1918 0.9095 -1.2618 +51201TIP3 OH265209 8.719 10.854 1.989 0.1980 0.5481 0.2341 +51201TIP3 H165210 8.715 10.898 1.903 -0.2390 1.4565 0.6990 +51201TIP3 H265211 8.684 10.767 1.972 1.2097 0.3017 -0.7460 +51202TIP3 OH265212 7.227 0.849 1.302 0.0120 -0.0970 0.2380 +51202TIP3 H165213 7.264 0.870 1.387 -0.1045 -1.8117 0.7562 +51202TIP3 H265214 7.133 0.837 1.319 -0.1619 0.4527 -0.3108 +51203TIP3 OH265215 3.991 10.331 2.637 0.5915 -0.6155 0.1227 +51203TIP3 H165216 3.946 10.249 2.653 -1.3161 0.0845 -1.2463 +51203TIP3 H265217 3.967 10.354 2.547 -0.6637 2.4384 1.0958 +51204TIP3 OH265218 9.678 6.968 4.096 -0.0456 0.2877 0.1162 +51204TIP3 H165219 9.676 7.061 4.116 1.6808 0.3744 -0.0171 +51204TIP3 H265220 9.699 6.963 4.003 -1.7424 -0.2420 -0.2836 +51205TIP3 OH265221 9.158 1.732 22.569 0.0282 -0.0926 0.0951 +51205TIP3 H165222 9.249 1.754 22.550 0.0784 -0.9039 -0.6168 +51205TIP3 H265223 9.163 1.665 22.637 -0.0815 0.5623 0.7764 +51206TIP3 OH265224 6.467 7.681 22.521 0.0349 -0.5260 0.1177 +51206TIP3 H165225 6.551 7.725 22.533 0.2424 -0.9870 0.3834 +51206TIP3 H265226 6.483 7.620 22.449 0.5347 -2.0797 1.4902 +51207TIP3 OH265227 1.003 10.155 22.294 0.6559 0.4034 -0.3808 +51207TIP3 H165228 1.031 10.098 22.366 -0.2468 -0.9444 -1.0561 +51207TIP3 H265229 1.035 10.111 22.215 -1.4784 -0.0834 -1.0333 +51208TIP3 OH265230 5.991 6.274 22.449 -0.2772 0.2491 -0.0819 +51208TIP3 H165231 5.957 6.272 22.539 0.2167 -2.8598 0.1497 +51208TIP3 H265232 5.913 6.277 22.394 -0.5989 1.6601 0.3910 +51209TIP3 OH265233 8.723 9.881 21.728 -0.0328 0.5251 -0.3935 +51209TIP3 H165234 8.678 9.796 21.727 -0.3416 0.6784 0.1095 +51209TIP3 H265235 8.743 9.899 21.636 4.1309 -2.2420 -0.3163 +51210TIP3 OH265236 9.935 4.833 21.221 -0.2390 0.5608 0.7162 +51210TIP3 H165237 9.975 4.889 21.287 0.4932 -0.8953 1.5526 +51210TIP3 H265238 9.867 4.786 21.268 0.0247 -0.1994 0.3483 +51211TIP3 OH265239 4.142 4.056 1.148 -0.1884 0.5582 -0.5541 +51211TIP3 H165240 4.121 4.070 1.055 1.9413 0.5257 -1.0970 +51211TIP3 H265241 4.209 3.988 1.147 -0.7217 -0.0391 1.1049 +51212TIP3 OH265242 10.278 3.105 20.898 -0.0287 -0.3494 0.4390 +51212TIP3 H165243 10.333 3.174 20.936 -0.9955 0.3323 0.6481 +51212TIP3 H265244 10.310 3.096 20.808 0.5394 -0.0891 0.6105 +51213TIP3 OH265245 6.476 10.228 1.895 0.2147 -0.5518 -0.0251 +51213TIP3 H165246 6.465 10.217 1.990 -0.9500 -0.2740 -0.1143 +51213TIP3 H265247 6.475 10.322 1.881 -0.5835 -0.6035 -0.4025 +51214TIP3 OH265248 11.500 8.864 3.360 0.5244 -0.2404 -0.1035 +51214TIP3 H165249 11.478 8.904 3.275 0.6035 -0.0889 -0.0533 +51214TIP3 H265250 11.529 8.775 3.338 1.8976 0.2523 -0.3795 +51215TIP3 OH265251 11.461 2.987 20.845 0.2500 0.1400 -1.0689 +51215TIP3 H165252 11.409 3.067 20.833 -0.4242 0.4016 2.5202 +51215TIP3 H265253 11.534 3.014 20.900 0.2080 -1.6091 -0.0752 +51216TIP3 OH265254 2.536 7.873 18.750 0.1351 -0.3067 -0.0746 +51216TIP3 H165255 2.584 7.954 18.732 1.0249 -0.7551 0.2450 +51216TIP3 H265256 2.475 7.896 18.820 0.6111 0.0085 0.2403 +51217TIP3 OH265257 8.807 4.319 0.456 0.2590 0.4616 0.1661 +51217TIP3 H165258 8.867 4.290 0.387 2.5660 2.0791 1.3727 +51217TIP3 H265259 8.789 4.411 0.435 -0.2785 0.5247 0.8757 +51218TIP3 OH265260 0.710 2.477 20.529 0.1692 -0.7299 -0.1958 +51218TIP3 H165261 0.743 2.387 20.518 -1.6385 -1.2554 -1.7716 +51218TIP3 H265262 0.753 2.508 20.609 -0.3786 -3.5630 1.3291 +51219TIP3 OH265263 10.092 9.338 23.444 -0.4705 0.2273 0.2819 +51219TIP3 H165264 10.140 9.326 23.362 0.0897 -0.1457 0.6558 +51219TIP3 H265265 10.032 9.410 23.426 -0.6263 -0.1034 -0.5755 +51220TIP3 OH265266 1.167 7.923 19.101 -0.2549 -0.0735 0.2286 +51220TIP3 H165267 1.077 7.897 19.122 0.2306 -0.2870 2.2539 +51220TIP3 H265268 1.161 8.016 19.080 -0.8730 0.0823 1.0282 +51221TIP3 OH265269 11.654 3.097 21.222 -0.8777 -0.1911 0.1020 +51221TIP3 H165270 11.649 3.013 21.268 -2.6234 0.7268 1.7398 +51221TIP3 H265271 11.564 3.113 21.194 -1.0525 2.0986 1.7265 +51222TIP3 OH265272 8.929 5.514 20.088 0.0823 -0.3277 0.1366 +51222TIP3 H165273 8.924 5.421 20.066 -0.1597 -0.1772 -0.4632 +51222TIP3 H265274 8.877 5.522 20.168 0.3281 -0.7534 0.3441 +51223TIP3 OH265275 6.219 11.591 20.016 0.3872 -0.0841 -0.1303 +51223TIP3 H165276 6.299 11.591 20.069 -0.3067 -1.5142 1.0047 +51223TIP3 H265277 6.243 11.542 19.938 0.5032 -0.9815 0.4499 +51224TIP3 OH265278 0.717 10.056 21.985 -0.6477 -0.4515 -1.0703 +51224TIP3 H165279 0.789 10.005 21.947 0.3123 0.4171 -0.4679 +51224TIP3 H265280 0.707 10.022 22.073 -0.1896 0.1842 -0.7612 +51225TIP3 OH265281 4.324 8.528 23.372 -0.0531 0.1271 -0.2886 +51225TIP3 H165282 4.414 8.537 23.342 0.0264 0.2244 -0.0218 +51225TIP3 H265283 4.272 8.532 23.292 0.2123 -0.4513 -0.4932 +51226TIP3 OH265284 10.810 2.493 2.056 0.8230 0.5058 -0.0152 +51226TIP3 H165285 10.731 2.520 2.009 2.1182 0.5887 -2.2879 +51226TIP3 H265286 10.820 2.558 2.126 -0.9015 0.6783 0.1120 +51227TIP3 OH265287 3.223 5.028 2.695 -0.2474 0.2680 0.1601 +51227TIP3 H165288 3.278 4.956 2.725 -1.6625 -0.3022 1.5754 +51227TIP3 H265289 3.249 5.102 2.750 0.5276 0.5856 -0.6176 +51228TIP3 OH265290 3.216 6.549 23.520 0.3092 0.3177 -0.3838 +51228TIP3 H165291 3.152 6.617 23.498 -0.7383 -0.8872 -1.1902 +51228TIP3 H265292 3.180 6.504 23.596 1.0319 0.6710 0.1870 +51229TIP3 OH265293 6.520 8.780 1.587 -0.1687 -0.2765 -0.6391 +51229TIP3 H165294 6.467 8.704 1.565 -0.4649 -0.6149 1.0839 +51229TIP3 H265295 6.467 8.855 1.561 -2.1496 -0.5665 2.1415 +51230TIP3 OH265296 7.783 10.157 23.117 0.0049 -0.5189 -0.3118 +51230TIP3 H165297 7.755 10.068 23.136 -0.6408 -0.3788 -0.6037 +51230TIP3 H265298 7.706 10.199 23.079 0.5523 -0.0815 -0.9515 +51231TIP3 OH265299 4.757 5.123 2.034 -0.2890 -0.5454 -0.0232 +51231TIP3 H165300 4.845 5.157 2.020 -0.3570 -0.6458 -0.7269 +51231TIP3 H265301 4.765 5.029 2.023 -0.7380 -0.4371 -1.5576 +51232TIP3 OH265302 11.573 1.009 20.938 -0.0547 -0.5035 -0.3324 +51232TIP3 H165303 11.626 0.929 20.938 1.9345 0.7131 1.4107 +51232TIP3 H265304 11.545 1.018 21.029 -0.0819 0.8804 -0.4658 +51233TIP3 OH265305 0.336 0.365 2.866 -0.4505 -0.4262 0.1181 +51233TIP3 H165306 0.385 0.427 2.812 -0.1372 0.4577 1.3763 +51233TIP3 H265307 0.335 0.405 2.953 -1.0564 -1.7529 0.7412 +51234TIP3 OH265308 5.259 6.122 3.327 0.0110 0.0607 -0.2265 +51234TIP3 H165309 5.335 6.131 3.385 1.0070 0.8960 -1.5925 +51234TIP3 H265310 5.192 6.179 3.366 0.0402 -0.7090 1.0102 +51235TIP3 OH265311 10.738 5.829 0.761 -0.6003 -0.6527 0.4503 +51235TIP3 H165312 10.646 5.824 0.732 0.1459 -1.2415 -2.0917 +51235TIP3 H265313 10.772 5.741 0.748 0.0728 -0.7311 2.4802 +51236TIP3 OH265314 10.235 4.967 1.781 -0.3031 0.1838 0.0034 +51236TIP3 H165315 10.283 5.049 1.776 -0.0540 0.0289 -0.1688 +51236TIP3 H265316 10.240 4.941 1.873 0.6680 -0.2584 -0.1641 +51237TIP3 OH265317 7.484 6.274 2.313 -0.0351 -0.3061 -0.3665 +51237TIP3 H165318 7.557 6.334 2.325 -1.2272 1.1373 0.0196 +51237TIP3 H265319 7.416 6.308 2.371 -0.5365 -2.4431 0.3524 +51238TIP3 OH265320 7.548 6.571 3.591 0.4232 0.2326 -0.1296 +51238TIP3 H165321 7.596 6.576 3.674 -0.5346 1.4914 0.3801 +51238TIP3 H265322 7.548 6.660 3.558 -1.0589 0.1529 -0.4059 +51239TIP3 OH265323 10.282 10.326 21.842 0.3925 0.0822 0.6177 +51239TIP3 H165324 10.300 10.237 21.873 0.6046 -0.0024 0.2563 +51239TIP3 H265325 10.263 10.376 21.921 -0.9574 -0.5606 0.7376 +51240TIP3 OH265326 4.828 1.801 21.308 0.2504 0.0370 -0.0423 +51240TIP3 H165327 4.738 1.768 21.304 0.3351 -1.2807 4.0765 +51240TIP3 H265328 4.822 1.881 21.361 1.5806 -0.9097 1.6418 +51241TIP3 OH265329 7.309 2.973 0.793 0.0957 -0.5584 0.0910 +51241TIP3 H165330 7.323 2.880 0.815 0.3237 -0.1622 1.8232 +51241TIP3 H265331 7.397 3.009 0.783 0.1107 -0.0879 1.6202 +51242TIP3 OH265332 0.702 10.025 3.815 -0.1404 -1.0053 0.1132 +51242TIP3 H165333 0.787 10.052 3.849 0.9681 -2.7419 -1.1095 +51242TIP3 H265334 0.673 10.098 3.762 0.7462 -0.5098 0.2946 +51243TIP3 OH265335 6.447 6.799 22.988 -0.2586 0.5682 0.0325 +51243TIP3 H165336 6.500 6.731 23.029 0.4731 -0.1816 -2.0616 +51243TIP3 H265337 6.374 6.812 23.049 0.2627 -1.1585 1.0962 +51244TIP3 OH265338 7.474 10.130 1.855 -0.0344 0.0843 -0.0918 +51244TIP3 H165339 7.523 10.211 1.866 1.4885 -1.0767 2.5879 +51244TIP3 H265340 7.540 10.062 1.845 -1.2523 -0.9673 -1.4913 +51245TIP3 OH265341 8.281 1.307 3.692 -0.6169 -0.3144 0.1097 +51245TIP3 H165342 8.348 1.374 3.679 -2.3188 1.0990 -2.1621 +51245TIP3 H265343 8.328 1.233 3.729 2.0852 0.8192 -0.8041 +51246TIP3 OH265344 9.382 1.093 21.626 -0.4445 0.5965 -0.0913 +51246TIP3 H165345 9.467 1.056 21.601 -0.8767 -1.2741 0.9819 +51246TIP3 H265346 9.398 1.132 21.712 -0.1720 2.3428 -0.8955 +51247TIP3 OH265347 9.534 4.956 21.369 -0.0482 -0.2415 -0.2548 +51247TIP3 H165348 9.441 4.975 21.360 -0.1556 -0.2387 0.7731 +51247TIP3 H265349 9.578 5.033 21.335 -0.4597 1.4025 2.6158 +51248TIP3 OH265350 3.326 9.532 19.955 0.5794 -0.2730 -0.7446 +51248TIP3 H165351 3.365 9.545 20.041 0.2073 -1.6956 -0.3467 +51248TIP3 H265352 3.236 9.504 19.973 0.5317 -0.6874 -1.5847 +51249TIP3 OH265353 10.617 4.562 20.297 -0.0855 0.2434 0.1558 +51249TIP3 H165354 10.628 4.468 20.312 0.0201 -0.0595 -1.6053 +51249TIP3 H265355 10.541 4.586 20.350 -0.8791 -1.1125 -0.3221 +51250TIP3 OH265356 11.536 5.630 0.389 0.5602 0.3072 0.3930 +51250TIP3 H165357 11.550 5.695 0.320 0.8101 1.8321 1.8216 +51250TIP3 H265358 11.599 5.561 0.369 0.4343 0.5769 -1.0490 +51251TIP3 OH265359 2.467 1.255 2.182 -0.2122 0.8136 0.1765 +51251TIP3 H165360 2.372 1.242 2.182 -0.2579 1.1063 1.2435 +51251TIP3 H265361 2.501 1.171 2.150 -0.8180 0.6594 -0.0975 +51252TIP3 OH265362 2.768 7.087 1.164 -0.1478 -0.3065 0.2905 +51252TIP3 H165363 2.676 7.109 1.179 0.2868 1.2386 0.9487 +51252TIP3 H265364 2.766 7.019 1.098 -1.8805 -2.1244 2.0612 +51253TIP3 OH265365 4.640 4.743 22.668 0.1383 -0.0748 0.2971 +51253TIP3 H165366 4.660 4.823 22.715 -1.3819 0.2720 0.4090 +51253TIP3 H265367 4.702 4.679 22.702 2.1439 1.2971 -0.6205 +51254TIP3 OH265368 6.054 7.638 22.476 0.3664 -0.4965 0.1456 +51254TIP3 H165369 5.991 7.688 22.423 -3.6897 -2.6793 2.4629 +51254TIP3 H265370 6.092 7.703 22.535 1.6793 1.1495 -2.3023 +51255TIP3 OH265371 4.943 7.821 21.841 0.0551 -0.6468 0.2120 +51255TIP3 H165372 4.881 7.791 21.775 0.2574 0.5291 -0.5511 +51255TIP3 H265373 4.914 7.909 21.864 0.7660 -0.5228 0.6990 +51256TIP3 OH265374 3.784 4.660 1.652 0.2231 0.1256 0.1625 +51256TIP3 H165375 3.866 4.653 1.602 0.2667 1.9779 -0.1099 +51256TIP3 H265376 3.718 4.622 1.594 0.8265 -1.1021 0.2532 +51257TIP3 OH265377 5.734 3.151 20.708 -0.0343 0.2302 0.1542 +51257TIP3 H165378 5.764 3.115 20.624 0.5990 0.1196 0.4227 +51257TIP3 H265379 5.678 3.225 20.683 -0.3914 -0.2063 -0.3767 +51258TIP3 OH265380 6.769 0.025 1.568 0.0584 -0.5605 -0.3274 +51258TIP3 H165381 6.684 0.029 1.611 -0.7349 -0.4849 -1.8177 +51258TIP3 H265382 6.760 -0.044 1.503 0.1964 1.1899 -2.3372 +51259TIP3 OH265383 6.649 3.170 20.066 0.1417 -0.4680 0.3584 +51259TIP3 H165384 6.637 3.104 19.998 2.1588 -1.5047 0.9151 +51259TIP3 H265385 6.574 3.160 20.124 -0.8912 -0.4997 -0.9557 +51260TIP3 OH265386 9.423 10.324 1.525 -0.3267 -0.4635 -0.2462 +51260TIP3 H165387 9.503 10.313 1.473 0.0481 0.4051 0.1289 +51260TIP3 H265388 9.352 10.298 1.465 0.1865 -0.7047 -0.7643 +51261TIP3 OH265389 5.134 8.891 1.247 0.0130 0.4184 0.4112 +51261TIP3 H165390 5.223 8.856 1.254 0.0229 0.0281 -1.3474 +51261TIP3 H265391 5.092 8.837 1.181 -0.5238 2.6188 -1.1533 +51262TIP3 OH265392 3.485 1.077 3.441 0.2252 -0.0841 0.1504 +51262TIP3 H165393 3.512 1.003 3.495 -1.0791 -1.2297 -0.6770 +51262TIP3 H265394 3.503 1.050 3.351 -0.4857 0.4936 -0.1848 +51263TIP3 OH265395 10.639 9.196 22.592 0.2244 0.3393 0.0480 +51263TIP3 H165396 10.551 9.214 22.623 -0.6542 0.5644 -2.3882 +51263TIP3 H265397 10.681 9.151 22.665 -1.6721 0.7760 1.4974 +51264TIP3 OH265398 8.400 3.782 0.249 -0.2217 -0.0239 -0.2269 +51264TIP3 H165399 8.402 3.815 0.159 2.5101 0.4779 -0.0851 +51264TIP3 H265400 8.356 3.851 0.299 -1.0063 0.0798 -1.0463 +51265TIP3 OH265401 6.597 11.031 3.408 -0.0896 0.0903 0.9243 +51265TIP3 H165402 6.524 11.064 3.356 0.3858 1.8920 1.3526 +51265TIP3 H265403 6.615 10.944 3.372 -1.2181 0.3875 -0.4164 +51266TIP3 OH265404 4.040 0.004 21.101 0.0852 0.3313 -0.5216 +51266TIP3 H165405 4.107 0.023 21.035 -1.3103 1.8552 -1.5908 +51266TIP3 H265406 3.961 -0.016 21.050 -0.2286 -1.8713 0.6893 +51267TIP3 OH265407 10.320 7.078 3.290 -0.1051 -0.0871 -0.2132 +51267TIP3 H165408 10.238 7.047 3.252 -0.0918 0.4205 -0.6478 +51267TIP3 H265409 10.294 7.148 3.350 0.0737 0.5404 -0.8648 +51268TIP3 OH265410 10.350 7.096 23.455 0.0517 -0.1859 0.4715 +51268TIP3 H165411 10.409 7.050 23.515 -1.0758 -0.3887 1.4419 +51268TIP3 H265412 10.369 7.188 23.470 0.2800 -0.2548 0.6211 +51269TIP3 OH265413 3.014 2.222 21.145 0.0183 0.1831 -0.1009 +51269TIP3 H165414 3.056 2.295 21.191 0.5962 1.4399 -2.4628 +51269TIP3 H265415 3.043 2.144 21.193 1.5588 1.3224 0.9343 +51270TIP3 OH265416 1.134 3.091 19.719 0.2899 -0.1247 0.0841 +51270TIP3 H165417 1.124 3.016 19.778 1.2253 -2.3603 -2.3726 +51270TIP3 H265418 1.179 3.157 19.771 -1.2583 -0.8929 2.6001 +51271TIP3 OH265419 8.888 8.211 2.105 -0.1930 -0.0366 -0.2041 +51271TIP3 H165420 8.875 8.153 2.181 -0.4575 0.3663 0.0648 +51271TIP3 H265421 8.822 8.280 2.117 0.0473 0.2588 -0.5791 +51272TIP3 OH265422 2.421 4.990 2.494 -0.0507 0.0716 0.0538 +51272TIP3 H165423 2.409 5.031 2.580 -1.4970 -0.6859 0.2497 +51272TIP3 H265424 2.346 4.932 2.485 0.9185 -1.0726 -1.0506 +51273TIP3 OH265425 8.344 10.665 0.376 -0.1256 0.1725 -0.1125 +51273TIP3 H165426 8.371 10.576 0.355 -0.0111 -0.2075 1.5849 +51273TIP3 H265427 8.388 10.719 0.310 -1.2761 -1.0967 -2.0281 +51274TIP3 OH265428 6.688 6.207 21.691 0.6096 0.1574 0.8879 +51274TIP3 H165429 6.712 6.129 21.641 2.5609 -0.3071 2.4161 +51274TIP3 H265430 6.771 6.254 21.703 -0.5196 2.5650 -0.0686 +51275TIP3 OH265431 6.723 6.113 20.588 -0.6808 0.1580 -0.3855 +51275TIP3 H165432 6.728 6.027 20.545 -2.0715 0.4573 -1.2070 +51275TIP3 H265433 6.649 6.105 20.649 1.3535 -0.3157 2.1925 +51276TIP3 OH265434 1.824 5.841 20.390 -0.4870 0.6724 0.0047 +51276TIP3 H165435 1.801 5.934 20.395 1.9666 1.3457 -0.0286 +51276TIP3 H265436 1.864 5.821 20.474 0.1174 -0.0399 -0.4376 +51277TIP3 OH265437 9.950 2.580 19.589 -0.8256 -0.4097 0.0984 +51277TIP3 H165438 10.044 2.582 19.570 -0.9463 -0.4245 -0.5237 +51277TIP3 H265439 9.911 2.537 19.513 -1.5024 0.9576 -0.3716 +51278TIP3 OH265440 7.283 9.380 22.109 0.2059 0.4755 -0.2556 +51278TIP3 H165441 7.224 9.333 22.050 -1.0043 1.1082 0.3911 +51278TIP3 H265442 7.256 9.352 22.197 0.0597 1.6600 0.0980 +51279TIP3 OH265443 5.109 0.154 3.396 0.0220 -0.2081 0.7491 +51279TIP3 H165444 5.043 0.213 3.432 0.4843 0.0223 1.2376 +51279TIP3 H265445 5.187 0.209 3.386 0.6627 -0.8837 1.8351 +51280TIP3 OH265446 0.453 3.774 1.057 0.2791 0.2982 0.1568 +51280TIP3 H165447 0.516 3.703 1.048 -1.1237 -0.8015 -2.0019 +51280TIP3 H265448 0.471 3.833 0.984 0.1643 1.1200 0.7713 +51281TIP3 OH265449 0.108 10.155 1.810 -0.3560 -0.6438 -0.1592 +51281TIP3 H165450 0.121 10.181 1.901 -1.2352 1.9635 -0.6916 +51281TIP3 H265451 0.192 10.118 1.784 0.8542 1.1575 0.9468 +51282TIP3 OH265452 11.334 5.041 19.546 0.3155 0.5386 0.1246 +51282TIP3 H165453 11.368 5.027 19.457 -0.9977 -2.2631 -0.0447 +51282TIP3 H265454 11.241 5.057 19.534 0.4590 2.3195 0.9489 +51283TIP3 OH265455 11.693 6.297 2.223 0.8423 -0.3104 0.3598 +51283TIP3 H165456 11.702 6.256 2.137 1.7895 0.8123 -0.1102 +51283TIP3 H265457 11.682 6.224 2.283 -2.9588 -1.0815 -0.9831 +51284TIP3 OH265458 6.001 2.164 1.982 -0.1997 -0.2405 -0.1280 +51284TIP3 H165459 5.955 2.135 2.060 0.4153 1.4885 0.9115 +51284TIP3 H265460 6.094 2.152 2.003 -0.0376 -0.0432 -0.7134 +51285TIP3 OH265461 10.767 5.985 22.483 -0.2747 -0.2275 0.1224 +51285TIP3 H165462 10.790 6.029 22.564 0.4591 2.8066 -1.6044 +51285TIP3 H265463 10.844 5.994 22.427 -1.1647 -1.1746 -1.3403 +51286TIP3 OH265464 2.837 10.286 22.389 0.4588 -0.0772 0.0215 +51286TIP3 H165465 2.871 10.361 22.438 1.7475 0.0135 -0.9563 +51286TIP3 H265466 2.751 10.268 22.429 1.2232 0.2983 1.9576 +51287TIP3 OH265467 7.269 6.719 20.277 0.0974 1.3190 -0.6670 +51287TIP3 H165468 7.203 6.660 20.314 0.8360 0.5476 -0.5658 +51287TIP3 H265469 7.353 6.678 20.298 0.6036 2.0602 -1.1937 +51288TIP3 OH265470 8.893 5.741 1.514 0.2214 -0.2080 -0.2472 +51288TIP3 H165471 8.829 5.707 1.577 2.9740 -1.4586 2.0985 +51288TIP3 H265472 8.940 5.809 1.562 0.6125 0.7624 -1.9393 +51289TIP3 OH265473 4.461 7.969 0.949 0.1606 -0.3110 -0.6658 +51289TIP3 H165474 4.492 7.886 0.987 -0.3237 -0.3331 -0.3102 +51289TIP3 H265475 4.490 8.036 1.011 0.3520 -0.2341 -0.8365 +51290TIP3 OH265476 5.637 9.159 20.339 -0.4022 0.1371 -0.0990 +51290TIP3 H165477 5.610 9.233 20.393 0.6425 0.7070 -0.3440 +51290TIP3 H265478 5.575 9.160 20.265 -1.7454 -0.5673 0.9576 +51291TIP3 OH265479 0.390 5.725 2.807 -0.0436 -0.4580 -0.0373 +51291TIP3 H165480 0.466 5.700 2.754 0.7049 -0.6403 1.0949 +51291TIP3 H265481 0.352 5.800 2.761 0.6897 -0.5034 -0.7310 +51292TIP3 OH265482 1.219 3.333 0.814 -0.4013 0.1126 0.5719 +51292TIP3 H165483 1.279 3.349 0.741 -0.3454 1.2150 0.8309 +51292TIP3 H265484 1.269 3.360 0.891 -1.3928 1.5665 0.7411 +51293TIP3 OH265485 8.524 3.484 21.396 0.0186 -0.2429 0.5264 +51293TIP3 H165486 8.489 3.457 21.311 0.4739 0.0275 0.2528 +51293TIP3 H265487 8.538 3.402 21.444 3.0697 -0.7019 -0.9417 +51294TIP3 OH265488 8.695 -0.010 1.435 0.2332 -0.1629 0.3235 +51294TIP3 H165489 8.762 0.050 1.466 -0.1320 1.0773 -1.1589 +51294TIP3 H265490 8.676 0.019 1.345 -2.0851 -0.6436 0.5876 +51295TIP3 OH265491 6.641 4.310 23.237 -0.0075 0.1799 -0.1755 +51295TIP3 H165492 6.558 4.353 23.217 0.5488 1.0901 -0.5770 +51295TIP3 H265493 6.704 4.349 23.176 1.1541 1.0167 1.4835 +51296TIP3 OH265494 5.660 10.899 21.385 -0.3624 0.7317 -0.0575 +51296TIP3 H165495 5.613 10.816 21.386 -1.7629 1.4866 0.0071 +51296TIP3 H265496 5.639 10.937 21.299 0.8483 0.7119 -0.3769 +51297TIP3 OH265497 6.736 2.029 1.342 0.1381 0.0729 0.3670 +51297TIP3 H165498 6.649 2.069 1.340 0.7430 1.4327 -0.5325 +51297TIP3 H265499 6.721 1.939 1.316 -0.8764 0.5761 -0.9238 +51298TIP3 OH265500 10.129 10.093 22.714 0.2914 -0.2455 -0.2568 +51298TIP3 H165501 10.198 10.153 22.685 -0.3018 -0.3934 -2.1347 +51298TIP3 H265502 10.048 10.134 22.685 -0.2858 -0.9616 0.2978 +51299TIP3 OH265503 9.870 0.578 20.772 0.1456 -0.5031 -0.3684 +51299TIP3 H165504 9.956 0.613 20.747 0.0725 -0.7204 -0.9512 +51299TIP3 H265505 9.807 0.637 20.731 -0.0901 1.7351 2.8466 +51300TIP3 OH265506 2.779 10.208 20.019 -0.1155 -0.0465 0.4224 +51300TIP3 H165507 2.861 10.227 19.973 -0.2804 -0.8840 -0.2461 +51300TIP3 H265508 2.746 10.294 20.045 0.1219 0.4418 -0.8099 +51301TIP3 OH265509 8.443 0.510 2.474 0.1345 -0.5943 -0.2734 +51301TIP3 H165510 8.431 0.443 2.408 -0.7802 -0.2366 -0.4839 +51301TIP3 H265511 8.398 0.587 2.439 0.1312 -0.2307 0.5097 +51302TIP3 OH265512 8.605 8.249 0.156 -0.4082 -0.3646 -1.1252 +51302TIP3 H165513 8.511 8.270 0.160 -0.3575 -0.0484 -1.5624 +51302TIP3 H265514 8.646 8.328 0.122 0.4465 0.7108 2.0366 +51303TIP3 OH265515 9.269 7.013 3.383 0.2798 -0.3646 0.2811 +51303TIP3 H165516 9.337 6.949 3.405 0.0658 -0.5672 0.3495 +51303TIP3 H265517 9.196 6.960 3.352 0.1573 -0.1432 0.1908 +51304TIP3 OH265518 5.938 0.428 22.650 0.1749 0.2513 -0.0907 +51304TIP3 H165519 5.955 0.357 22.587 0.1944 0.7570 -0.6644 +51304TIP3 H265520 5.910 0.383 22.730 2.3892 -0.5332 0.3118 +51305TIP3 OH265521 3.407 3.233 22.237 -0.3155 -0.5616 -0.3548 +51305TIP3 H165522 3.343 3.162 22.243 0.5539 -1.3658 -0.3717 +51305TIP3 H265523 3.459 3.225 22.317 -0.3176 0.1704 -0.2755 +51306TIP3 OH265524 2.957 7.954 0.111 -0.3435 -0.4586 0.5310 +51306TIP3 H165525 3.040 7.913 0.088 -0.8476 -1.4158 0.3703 +51306TIP3 H265526 2.975 8.002 0.192 0.4561 -0.3126 0.2748 +51307TIP3 OH265527 0.699 3.795 1.263 0.0073 0.3646 -0.0127 +51307TIP3 H165528 0.678 3.701 1.263 -3.1844 0.8346 3.5692 +51307TIP3 H265529 0.615 3.837 1.243 0.1939 2.4088 2.9182 +51308TIP3 OH265530 6.458 10.803 0.472 -0.3598 0.2733 -0.1342 +51308TIP3 H165531 6.494 10.729 0.521 0.9109 -0.2465 -1.7883 +51308TIP3 H265532 6.525 10.871 0.480 -0.5543 0.4961 -0.3962 +51309TIP3 OH265533 2.531 8.457 22.665 0.1742 0.3887 -0.7261 +51309TIP3 H165534 2.538 8.412 22.581 0.3728 1.6363 -1.4042 +51309TIP3 H265535 2.521 8.549 22.642 -2.2783 0.5364 0.5460 +51310TIP3 OH265536 3.613 1.152 0.387 0.7849 -0.5995 0.6070 +51310TIP3 H165537 3.554 1.203 0.442 -1.3373 -0.8630 -1.2689 +51310TIP3 H265538 3.610 1.195 0.301 0.6440 -2.5710 -0.4416 +51311TIP3 OH265539 3.120 7.076 1.469 0.1241 -0.4837 0.0174 +51311TIP3 H165540 3.119 7.034 1.383 1.9631 0.5592 -0.5687 +51311TIP3 H265541 3.107 7.169 1.451 2.9390 0.1019 0.5458 +51312TIP3 OH265542 0.903 9.465 3.794 -0.6161 0.0588 0.1192 +51312TIP3 H165543 0.884 9.478 3.887 -1.3063 2.5306 -0.2986 +51312TIP3 H265544 0.824 9.425 3.759 -0.5990 -0.2892 0.4627 +51313TIP3 OH265545 7.529 1.535 4.267 0.4279 -0.5242 0.2852 +51313TIP3 H165546 7.455 1.538 4.328 -0.0839 0.4656 -0.3360 +51313TIP3 H265547 7.606 1.551 4.321 0.0081 0.0688 0.7211 +51314TIP3 OH265548 3.817 6.379 0.069 0.1140 0.3444 0.3852 +51314TIP3 H165549 3.733 6.368 0.112 -0.1314 -0.4402 -0.2626 +51314TIP3 H265550 3.861 6.448 0.118 -0.7341 0.4647 0.9870 +51315TIP3 OH265551 1.340 1.697 20.390 -0.2799 -0.7957 0.1941 +51315TIP3 H165552 1.323 1.785 20.358 0.6058 -0.8405 -0.4572 +51315TIP3 H265553 1.357 1.708 20.483 -1.1872 -0.4281 0.3236 +51316TIP3 OH265554 4.202 3.175 0.732 0.2677 1.0989 0.2357 +51316TIP3 H165555 4.218 3.108 0.665 0.7338 1.4468 -0.0065 +51316TIP3 H265556 4.265 3.155 0.801 -0.2774 0.6835 0.6172 +51317TIP3 OH265557 4.217 9.843 22.517 -0.0329 0.1167 -0.2303 +51317TIP3 H165558 4.223 9.831 22.612 -2.1373 -0.9545 -0.1818 +51317TIP3 H265559 4.272 9.774 22.481 -0.1096 -0.1779 0.2097 +51318TIP3 OH265560 6.051 4.029 22.444 -0.0698 -0.9885 0.4619 +51318TIP3 H165561 5.980 3.965 22.448 -2.0102 1.0180 0.1366 +51318TIP3 H265562 6.013 4.110 22.479 2.1239 0.1538 0.4171 +51319TIP3 OH265563 2.843 4.180 3.014 0.1516 -0.6372 0.2571 +51319TIP3 H165564 2.831 4.203 2.922 -0.4256 -2.0229 -0.0331 +51319TIP3 H265565 2.809 4.255 3.062 1.2381 0.4667 -0.6533 +51320TIP3 OH265566 11.619 4.459 2.174 0.0575 0.2220 0.1896 +51320TIP3 H165567 11.670 4.518 2.230 2.6752 -1.1469 -0.5965 +51320TIP3 H265568 11.583 4.515 2.106 -0.2262 1.3559 1.2361 +51321TIP3 OH265569 2.483 4.220 1.930 -0.1684 0.7143 0.4294 +51321TIP3 H165570 2.404 4.223 1.985 -0.8960 -2.1104 -0.2875 +51321TIP3 H265571 2.451 4.238 1.841 -0.1223 -0.6419 0.1054 +51322TIP3 OH265572 5.209 8.120 22.960 0.0041 0.2153 0.3915 +51322TIP3 H165573 5.119 8.113 22.929 0.4336 1.8026 -1.4010 +51322TIP3 H265574 5.240 8.204 22.926 1.4603 0.8036 2.8797 +51323TIP3 OH265575 1.912 1.461 20.905 0.1598 0.2522 -0.3623 +51323TIP3 H165576 1.922 1.433 20.996 -0.5179 0.9285 -0.0723 +51323TIP3 H265577 1.870 1.546 20.910 0.8258 0.6603 -1.2889 +51324TIP3 OH265578 11.363 2.163 1.213 -0.1587 -0.3042 -0.4659 +51324TIP3 H165579 11.393 2.086 1.261 -2.8494 -0.3910 1.2517 +51324TIP3 H265580 11.272 2.144 1.191 -0.5701 1.9582 -0.9336 +51325TIP3 OH265581 1.921 5.931 0.225 -0.0279 0.0979 0.3313 +51325TIP3 H165582 1.844 5.888 0.188 0.0743 -0.7048 1.0102 +51325TIP3 H265583 1.923 6.017 0.184 -0.0010 -0.6909 -1.4097 +51326TIP3 OH265584 11.497 7.985 21.795 -0.2687 -0.3982 0.2517 +51326TIP3 H165585 11.452 7.952 21.872 -2.0673 -0.6460 -0.8522 +51326TIP3 H265586 11.543 8.063 21.826 0.8135 -1.6552 2.0071 +51327TIP3 OH265587 1.406 0.684 1.953 -0.2885 0.6084 0.0688 +51327TIP3 H165588 1.476 0.693 2.018 -2.0524 -1.7740 2.4805 +51327TIP3 H265589 1.449 0.703 1.870 2.4153 2.4663 1.7300 +51328TIP3 OH265590 6.976 8.185 3.756 0.0629 0.3207 0.1536 +51328TIP3 H165591 6.963 8.278 3.737 -2.6944 -0.2310 -1.3096 +51328TIP3 H265592 6.946 8.141 3.676 -0.1528 -1.8453 1.3765 +51329TIP3 OH265593 10.553 8.050 22.929 0.2833 0.1819 -0.6585 +51329TIP3 H165594 10.620 8.118 22.922 0.2011 0.3209 -0.1174 +51329TIP3 H265595 10.558 8.021 23.020 1.6606 -1.8851 -1.3168 +51330TIP3 OH265596 2.868 4.513 19.972 -0.4390 0.3422 1.1284 +51330TIP3 H165597 2.893 4.423 19.948 0.4403 0.8311 0.1372 +51330TIP3 H265598 2.812 4.542 19.900 -1.0706 0.4630 1.6549 +51331TIP3 OH265599 3.415 11.228 21.181 -0.1985 1.1338 -0.3144 +51331TIP3 H165600 3.407 11.185 21.096 -0.3985 2.6573 -1.1043 +51331TIP3 H265601 3.324 11.248 21.206 -0.2708 -0.5834 0.9853 +51332TIP3 OH265602 8.456 4.854 4.766 -0.2306 0.3378 0.1031 +51332TIP3 H165603 8.510 4.923 4.728 1.2157 0.1091 1.6271 +51332TIP3 H265604 8.496 4.773 4.737 0.6308 0.1606 1.6602 +51333TIP3 OH265605 5.147 2.538 3.848 -0.4199 0.3587 -0.3335 +51333TIP3 H165606 5.052 2.540 3.836 -0.3272 1.9742 -0.9548 +51333TIP3 H265607 5.162 2.463 3.906 -2.1073 0.3554 0.1370 +51334TIP3 OH265608 6.908 4.919 21.593 0.5455 -0.1690 -0.1456 +51334TIP3 H165609 6.942 4.994 21.544 -1.0091 0.7101 0.0542 +51334TIP3 H265610 6.925 4.843 21.536 0.0437 0.6496 -1.4278 +51335TIP3 OH265611 1.157 0.937 20.215 0.5758 0.5379 0.1308 +51335TIP3 H165612 1.065 0.952 20.197 1.1984 2.4629 -1.9064 +51335TIP3 H265613 1.191 1.023 20.240 1.9176 -0.0401 0.3922 +51336TIP3 OH265614 8.970 10.563 2.182 0.0249 -0.1896 -0.8598 +51336TIP3 H165615 9.000 10.575 2.273 -0.6011 0.2243 -0.6986 +51336TIP3 H265616 9.042 10.518 2.139 -0.0738 -1.2945 0.0909 +51337TIP3 OH265617 9.893 10.367 21.091 -0.2572 0.8372 -0.9211 +51337TIP3 H165618 9.936 10.376 21.006 0.7669 -0.1201 -0.5190 +51337TIP3 H265619 9.829 10.296 21.079 3.3596 -3.0075 0.3432 +51338TIP3 OH265620 3.999 9.433 21.829 -0.1005 0.3222 0.0021 +51338TIP3 H165621 3.926 9.486 21.796 -0.0439 -0.4516 -1.4651 +51338TIP3 H265622 4.075 9.491 21.826 -0.3441 0.6395 -0.0783 +51339TIP3 OH265623 0.710 1.385 1.628 -0.6572 -0.3428 -0.2153 +51339TIP3 H165624 0.707 1.481 1.632 -0.2888 -0.3521 1.2652 +51339TIP3 H265625 0.645 1.356 1.692 0.1728 -1.0355 0.3578 +51340TIP3 OH265626 4.219 8.108 22.652 0.6775 -0.3102 0.5304 +51340TIP3 H165627 4.172 8.067 22.579 -1.0017 -1.0236 1.9326 +51340TIP3 H265628 4.277 8.039 22.685 0.7313 -0.2975 0.4615 +51341TIP3 OH265629 2.937 2.970 22.384 -0.1463 0.0168 -0.5280 +51341TIP3 H165630 2.902 2.882 22.397 -0.7469 0.3752 0.3713 +51341TIP3 H265631 2.882 3.008 22.315 0.2720 -0.3819 -1.0943 +51342TIP3 OH265632 5.390 10.094 20.992 -0.1004 0.5786 -0.1347 +51342TIP3 H165633 5.319 10.139 21.038 0.6131 0.8974 0.6730 +51342TIP3 H265634 5.358 10.004 20.983 0.5744 -0.0886 2.9510 +51343TIP3 OH265635 1.704 6.735 23.046 -0.1144 0.3530 -1.1133 +51343TIP3 H165636 1.685 6.759 23.137 1.7846 0.3092 -0.6682 +51343TIP3 H265637 1.695 6.817 22.998 0.7523 0.7895 -0.5537 +51344TIP3 OH265638 10.145 10.575 21.708 0.3141 0.2112 0.0155 +51344TIP3 H165639 10.176 10.528 21.786 -1.0576 -0.9196 -0.0896 +51344TIP3 H265640 10.111 10.506 21.651 -0.3392 1.1991 -0.8143 +51345TIP3 OH265641 1.256 5.170 22.420 -0.2847 -0.6377 0.3654 +51345TIP3 H165642 1.337 5.140 22.378 -0.8287 -1.0045 -0.4420 +51345TIP3 H265643 1.277 5.170 22.513 0.7767 -0.3378 0.1517 +51346TIP3 OH265644 9.996 4.690 20.789 0.4930 -0.3534 0.7103 +51346TIP3 H165645 9.925 4.671 20.851 1.4804 -0.1802 1.9263 +51346TIP3 H265646 10.063 4.732 20.842 0.9283 0.8054 -0.7072 +51347TIP3 OH265647 6.926 5.128 2.438 0.0302 -0.1848 -0.0377 +51347TIP3 H165648 6.852 5.171 2.479 -0.3188 -0.3573 -0.4732 +51347TIP3 H265649 6.904 5.035 2.441 -0.1999 -0.1705 -0.9796 +51348TIP3 OH265650 9.568 9.811 3.834 0.3889 -0.3418 -0.0154 +51348TIP3 H165651 9.559 9.719 3.859 -1.3891 -0.1727 0.1011 +51348TIP3 H265652 9.597 9.854 3.914 -0.0260 -0.6166 0.2894 +51349TIP3 OH265653 4.825 5.398 20.677 0.0478 -0.1799 0.8853 +51349TIP3 H165654 4.913 5.397 20.639 -0.0593 -2.1987 0.5917 +51349TIP3 H265655 4.767 5.412 20.602 0.0429 -0.5346 0.8187 +51350TIP3 OH265656 5.911 6.477 4.518 -0.2038 0.8360 0.0871 +51350TIP3 H165657 5.836 6.490 4.575 0.0213 -0.3949 0.7050 +51350TIP3 H265658 5.907 6.549 4.455 -1.4130 1.2540 0.6241 +51351TIP3 OH265659 9.085 7.632 21.433 0.2952 -0.7172 -0.2016 +51351TIP3 H165660 8.992 7.612 21.442 0.1110 0.8918 2.5401 +51351TIP3 H265661 9.097 7.652 21.340 -2.2498 -0.2819 -0.4979 +51352TIP3 OH265662 5.090 11.411 23.165 -0.2288 0.3897 0.5844 +51352TIP3 H165663 5.113 11.338 23.108 -0.0740 0.2190 0.8621 +51352TIP3 H265664 5.109 11.490 23.114 -0.7281 0.2363 0.1526 +51353TIP3 OH265665 10.035 8.123 1.074 -0.1503 0.2958 -0.2614 +51353TIP3 H165666 10.042 8.029 1.059 0.6314 0.3253 -0.1228 +51353TIP3 H265667 10.121 8.149 1.108 -0.5350 0.9573 0.2436 +51354TIP3 OH265668 1.691 3.603 21.183 -0.0369 -0.2479 -0.5254 +51354TIP3 H165669 1.611 3.648 21.209 -0.1815 -0.6846 -0.1884 +51354TIP3 H265670 1.702 3.534 21.249 1.4652 0.7777 0.3572 +51355TIP3 OH265671 5.507 3.797 1.166 -0.1579 -0.6402 -0.4648 +51355TIP3 H165672 5.514 3.860 1.238 -1.1067 -0.1479 -0.7911 +51355TIP3 H265673 5.534 3.713 1.205 -0.0381 -0.2591 0.2893 +51356TIP3 OH265674 11.636 0.850 21.952 0.1503 -0.7003 0.2153 +51356TIP3 H165675 11.596 0.811 22.029 0.9448 0.3311 1.1755 +51356TIP3 H265676 11.632 0.781 21.885 -0.9845 -1.4369 1.0112 +51357TIP3 OH265677 6.899 6.360 2.543 0.5001 0.1597 0.4346 +51357TIP3 H165678 6.848 6.343 2.463 -2.1485 -0.3737 2.1156 +51357TIP3 H265679 6.977 6.305 2.533 -0.2947 -0.7598 -1.2906 +51358TIP3 OH265680 10.168 6.305 21.022 -0.1668 0.7267 0.4697 +51358TIP3 H165681 10.141 6.214 21.029 1.6744 0.1234 0.2250 +51358TIP3 H265682 10.113 6.351 21.085 -2.0161 -0.3114 -0.2961 +51359TIP3 OH265683 0.417 3.027 2.061 0.0172 0.0235 -0.1159 +51359TIP3 H165684 0.436 3.119 2.078 0.1356 0.1141 -0.7267 +51359TIP3 H265685 0.322 3.022 2.058 -0.1228 -0.3432 2.4738 +51360TIP3 OH265686 1.002 10.944 20.642 -0.3960 0.6026 -0.6393 +51360TIP3 H165687 0.965 10.855 20.645 1.6308 -0.2621 2.1342 +51360TIP3 H265688 0.981 10.982 20.727 1.0517 1.7765 -0.7686 +51361TIP3 OH265689 9.214 7.431 2.384 0.1919 0.3443 -0.1853 +51361TIP3 H165690 9.286 7.478 2.427 -0.3378 -0.7328 2.0012 +51361TIP3 H265691 9.230 7.339 2.405 -0.1584 -0.2417 -2.2960 +51362TIP3 OH265692 7.341 0.249 1.546 -0.0569 0.5241 0.2234 +51362TIP3 H165693 7.269 0.278 1.490 -1.7997 -0.7704 1.7108 +51362TIP3 H265694 7.300 0.224 1.628 2.2589 0.9516 1.6080 +51363TIP3 OH265695 10.662 6.905 20.053 0.5474 0.4228 0.5874 +51363TIP3 H165696 10.568 6.889 20.068 1.0370 -2.7249 1.1091 +51363TIP3 H265697 10.671 7.000 20.053 -2.2796 0.8147 2.8636 +51364TIP3 OH265698 5.668 8.163 4.839 -0.1196 -0.0020 -0.1939 +51364TIP3 H165699 5.700 8.252 4.824 0.8757 -0.6901 -2.5807 +51364TIP3 H265700 5.578 8.174 4.868 -0.3327 1.7736 -1.3731 +51365TIP3 OH265701 10.163 6.735 0.105 0.7664 -0.7808 0.3446 +51365TIP3 H165702 10.232 6.683 0.063 1.5371 -1.3765 2.2306 +51365TIP3 H265703 10.087 6.677 0.107 1.3073 -1.4934 1.4683 +51366TIP3 OH265704 6.252 10.850 1.115 -0.1456 0.1936 -0.2408 +51366TIP3 H165705 6.199 10.832 1.193 -0.3277 0.2433 -0.3522 +51366TIP3 H265706 6.188 10.873 1.047 0.1823 3.4934 0.4455 +51367TIP3 OH265707 0.555 2.768 22.682 -0.3592 0.5446 0.0421 +51367TIP3 H165708 0.649 2.781 22.673 -0.5676 1.9043 -0.4087 +51367TIP3 H265709 0.520 2.786 22.595 -1.2110 1.9603 0.6299 +51368TIP3 OH265710 4.570 11.084 21.554 -0.1605 -0.1015 -0.6456 +51368TIP3 H165711 4.584 10.990 21.560 -0.9162 -0.1627 0.3799 +51368TIP3 H265712 4.545 11.099 21.463 -2.7053 -1.2879 -0.2097 +51369TIP3 OH265713 3.872 11.531 2.912 0.4025 -0.2858 0.1611 +51369TIP3 H165714 3.786 11.557 2.946 0.0712 -1.2291 0.0815 +51369TIP3 H265715 3.862 11.535 2.817 0.5287 -0.1413 0.1541 +51370TIP3 OH265716 2.122 10.844 1.068 -0.1131 -0.2154 0.3126 +51370TIP3 H165717 2.086 10.825 0.981 1.2457 0.5262 -0.4387 +51370TIP3 H265718 2.179 10.770 1.087 -0.1191 -0.1931 0.4158 +51371TIP3 OH265719 5.463 4.349 1.772 -0.1622 -0.6415 -0.0919 +51371TIP3 H165720 5.367 4.348 1.779 -0.1670 -0.3249 -0.1014 +51371TIP3 H265721 5.485 4.440 1.752 0.1782 -0.6157 0.3849 +51372TIP3 OH265722 6.627 5.349 23.361 0.1438 0.1330 -0.2759 +51372TIP3 H165723 6.705 5.337 23.416 1.0287 0.2336 -1.4644 +51372TIP3 H265724 6.639 5.287 23.289 -0.4921 0.7079 -0.8852 +51373TIP3 OH265725 9.777 4.135 21.175 0.1585 0.4684 0.3211 +51373TIP3 H165726 9.737 4.056 21.211 1.0414 -0.2325 -0.1776 +51373TIP3 H265727 9.715 4.205 21.194 0.0388 -0.0838 2.0755 +51374TIP3 OH265728 0.608 1.725 1.254 -0.8029 0.2762 0.8231 +51374TIP3 H165729 0.632 1.681 1.172 -2.4682 1.4587 -0.3626 +51374TIP3 H265730 0.688 1.724 1.306 0.8771 1.1216 -1.5820 +51375TIP3 OH265731 7.837 3.373 23.056 0.6959 0.2086 0.5207 +51375TIP3 H165732 7.747 3.341 23.068 -0.7181 2.9659 -1.5704 +51375TIP3 H265733 7.863 3.405 23.142 -1.4266 1.7889 0.6539 +51376TIP3 OH265734 7.930 7.510 2.599 0.0957 -0.0096 -0.0207 +51376TIP3 H165735 7.859 7.451 2.623 1.7520 -1.5142 1.4743 +51376TIP3 H265736 7.932 7.507 2.503 -1.1069 -0.8485 -0.0441 +51377TIP3 OH265737 9.345 5.273 21.084 -0.8348 0.3943 0.0611 +51377TIP3 H165738 9.320 5.319 21.004 -1.7256 0.2137 0.2221 +51377TIP3 H265739 9.312 5.184 21.072 1.2788 -0.3796 -0.4412 +51378TIP3 OH265740 0.859 0.563 22.575 -0.2662 0.2030 -0.7484 +51378TIP3 H165741 0.948 0.595 22.588 -0.7915 1.2686 0.6177 +51378TIP3 H265742 0.823 0.619 22.506 -1.1729 2.7844 1.6123 +51379TIP3 OH265743 11.306 7.992 21.612 0.2031 0.3206 0.0376 +51379TIP3 H165744 11.298 7.900 21.587 2.2080 0.2653 -0.5376 +51379TIP3 H265745 11.376 7.993 21.677 -1.3055 1.1885 1.7171 +51380TIP3 OH265746 11.126 3.540 3.012 -0.1753 -0.2863 0.5506 +51380TIP3 H165747 11.112 3.500 3.098 0.1645 1.9440 1.7061 +51380TIP3 H265748 11.173 3.473 2.962 -1.0380 -1.9157 1.8248 +51381TIP3 OH265749 2.293 5.428 21.965 -0.5963 0.4580 0.3224 +51381TIP3 H165750 2.377 5.456 21.929 -1.0547 1.4264 -0.0072 +51381TIP3 H265751 2.291 5.466 22.053 -0.2993 -0.3401 0.6882 +51382TIP3 OH265752 8.040 5.383 0.999 0.1098 -0.0165 -0.1558 +51382TIP3 H165753 8.046 5.375 1.095 0.2822 -0.9431 -0.2279 +51382TIP3 H265754 7.991 5.306 0.972 1.4573 -0.6406 -0.9435 +51383TIP3 OH265755 1.803 7.141 3.604 0.4124 -0.7638 0.2841 +51383TIP3 H165756 1.781 7.229 3.634 -0.7094 -1.0655 0.4079 +51383TIP3 H265757 1.797 7.146 3.508 1.7140 -0.3745 0.2094 +51384TIP3 OH265758 4.877 7.678 2.483 0.1831 0.2967 0.0637 +51384TIP3 H165759 4.855 7.642 2.397 0.1877 0.4027 0.0192 +51384TIP3 H265760 4.854 7.608 2.544 0.7126 0.0006 -0.0721 +51385TIP3 OH265761 5.777 1.966 19.705 0.2454 -0.3812 0.1920 +51385TIP3 H165762 5.703 1.951 19.764 0.0301 -1.7174 -0.3760 +51385TIP3 H265763 5.751 1.922 19.624 2.5228 -2.8244 0.6407 +51386TIP3 OH265764 11.638 6.446 1.676 -0.2331 0.2855 0.1532 +51386TIP3 H165765 11.586 6.438 1.755 1.8988 -2.7057 1.4246 +51386TIP3 H265766 11.708 6.508 1.699 -0.9399 1.2692 -0.2596 +51387TIP3 OH265767 7.123 8.658 2.132 0.9003 -0.3481 -0.0518 +51387TIP3 H165768 7.140 8.627 2.043 0.2654 0.9944 -0.6635 +51387TIP3 H265769 7.204 8.637 2.180 1.0317 -1.6262 -0.7630 +51388TIP3 OH265770 3.692 8.504 23.204 0.4692 -0.0377 -0.6492 +51388TIP3 H165771 3.672 8.439 23.137 -1.5110 0.0684 -0.2372 +51388TIP3 H265772 3.743 8.571 23.158 0.3100 -0.6224 -1.7099 +51389TIP3 OH265773 10.478 10.901 21.958 -0.3768 0.9059 0.0843 +51389TIP3 H165774 10.426 10.822 21.945 1.6845 -0.2385 -2.0995 +51389TIP3 H265775 10.483 10.911 22.053 0.4715 -2.5253 0.5482 +51390TIP3 OH265776 8.121 7.599 1.875 0.5504 0.1059 -0.5237 +51390TIP3 H165777 8.094 7.508 1.868 -2.2782 0.8829 -1.0863 +51390TIP3 H265778 8.094 7.639 1.792 0.4142 1.7495 0.2587 +51391TIP3 OH265779 11.024 10.063 23.184 -0.0372 -0.5069 0.3930 +51391TIP3 H165780 10.997 9.984 23.230 -2.0312 0.1538 0.4551 +51391TIP3 H265781 10.981 10.057 23.098 1.6098 -0.5297 -0.4764 +51392TIP3 OH265782 1.584 4.820 23.106 0.4401 -0.2464 0.0555 +51392TIP3 H165783 1.593 4.732 23.141 0.9272 0.2711 1.3072 +51392TIP3 H265784 1.647 4.824 23.034 0.2358 -0.9982 -0.1645 +51393TIP3 OH265785 7.713 7.882 23.389 -0.2017 0.1660 -0.3031 +51393TIP3 H165786 7.631 7.856 23.431 0.5495 -0.7131 0.6624 +51393TIP3 H265787 7.725 7.818 23.319 0.9489 -1.3677 1.2072 +51394TIP3 OH265788 10.146 11.526 1.763 -0.4088 0.4772 0.5983 +51394TIP3 H165789 10.212 11.586 1.729 0.2358 -0.5823 -0.0473 +51394TIP3 H265790 10.191 11.478 1.833 -0.8737 0.6078 0.9986 +51395TIP3 OH265791 5.436 11.623 22.108 0.0806 -0.3058 -0.0184 +51395TIP3 H165792 5.376 11.573 22.164 -3.5637 0.6823 -2.6301 +51395TIP3 H265793 5.457 11.701 22.160 0.4970 -1.4600 1.6126 +51396TIP3 OH265794 10.053 1.046 21.378 -0.9834 0.1806 0.3585 +51396TIP3 H165795 10.087 1.092 21.302 0.4845 0.1660 0.9645 +51396TIP3 H265796 9.974 1.001 21.346 0.0910 -0.5753 -1.3865 +51397TIP3 OH265797 4.383 7.309 3.465 -0.7682 -0.3962 -0.4087 +51397TIP3 H165798 4.433 7.358 3.399 1.0179 -2.6124 -0.8343 +51397TIP3 H265799 4.316 7.371 3.495 -0.5911 1.2668 -3.0614 +51398TIP3 OH265800 2.952 5.200 21.562 -0.2392 -0.0283 0.0256 +51398TIP3 H165801 3.037 5.207 21.605 0.9455 0.9573 -2.3281 +51398TIP3 H265802 2.903 5.276 21.592 0.3560 0.3359 0.0810 +51399TIP3 OH265803 8.160 5.502 0.658 -0.3966 0.3473 -0.1018 +51399TIP3 H165804 8.236 5.560 0.650 -0.0528 0.0589 0.9925 +51399TIP3 H265805 8.172 5.437 0.588 0.2808 0.3976 -0.0392 +51400TIP3 OH265806 11.086 10.596 22.666 -0.5961 -0.7780 0.5358 +51400TIP3 H165807 11.146 10.671 22.662 -1.8903 0.2578 -2.6648 +51400TIP3 H265808 11.140 10.524 22.700 2.4645 0.1295 -1.8893 +51401TIP3 OH265809 10.029 0.690 22.903 0.9996 0.0937 -0.1575 +51401TIP3 H165810 10.057 0.699 22.994 -0.4239 2.5524 0.1230 +51401TIP3 H265811 9.934 0.679 22.908 1.0855 -1.4884 -1.3170 +51402TIP3 OH265812 8.712 2.028 21.989 -0.0268 -0.6161 0.6021 +51402TIP3 H165813 8.732 2.027 22.083 0.9968 0.6499 0.4376 +51402TIP3 H265814 8.755 2.107 21.957 0.5741 -1.5989 -1.1391 +51403TIP3 OH265815 0.489 0.692 2.724 0.0735 0.0771 -0.2491 +51403TIP3 H165816 0.496 0.673 2.818 0.6816 1.6783 0.0683 +51403TIP3 H265817 0.507 0.609 2.681 1.3177 -0.3497 1.0252 +51404TIP3 OH265818 0.987 8.128 3.598 0.2718 0.2971 -0.5404 +51404TIP3 H165819 0.912 8.107 3.654 0.8859 0.0485 0.2058 +51404TIP3 H265820 1.027 8.043 3.579 0.6450 0.4700 -0.5293 +51405TIP3 OH265821 11.638 2.048 20.864 0.4458 -0.1374 -0.4460 +51405TIP3 H165822 11.547 2.024 20.847 0.5096 0.3890 -1.6389 +51405TIP3 H265823 11.689 1.990 20.807 0.6951 1.4978 -1.9704 +51406TIP3 OH265824 3.924 5.042 19.498 -0.0113 0.9032 -0.5231 +51406TIP3 H165825 3.856 4.982 19.527 0.8982 1.0645 2.1303 +51406TIP3 H265826 3.876 5.113 19.454 -1.2255 -0.7055 -1.9365 +51407TIP3 OH265827 5.708 5.166 0.292 -0.1058 -0.4665 -0.2889 +51407TIP3 H165828 5.735 5.144 0.203 0.1564 -0.1535 -0.2905 +51407TIP3 H265829 5.721 5.260 0.298 3.3221 -0.8838 1.1765 +51408TIP3 OH265830 7.631 6.090 1.672 0.0054 0.4925 -0.0598 +51408TIP3 H165831 7.564 6.031 1.708 -0.2759 0.3948 -0.7224 +51408TIP3 H265832 7.698 6.095 1.740 -0.6680 0.5740 0.6116 +51409TIP3 OH265833 4.496 0.281 2.190 -0.0794 0.3848 0.0440 +51409TIP3 H165834 4.506 0.186 2.196 0.1286 0.4159 0.1751 +51409TIP3 H265835 4.426 0.293 2.125 1.4971 0.1869 -1.7710 +51410TIP3 OH265836 6.122 7.325 22.213 -0.2186 -0.0887 0.2221 +51410TIP3 H165837 6.212 7.294 22.221 0.0074 0.1452 -1.2052 +51410TIP3 H265838 6.068 7.248 22.231 0.3001 -0.6017 -0.3973 +51411TIP3 OH265839 1.554 6.171 22.844 0.6199 0.3707 0.8458 +51411TIP3 H165840 1.501 6.172 22.924 -0.9816 -3.0078 0.0304 +51411TIP3 H265841 1.620 6.104 22.860 -2.3657 -3.7566 -1.8520 +51412TIP3 OH265842 0.821 2.606 20.721 -0.4378 -0.4990 -0.1527 +51412TIP3 H165843 0.915 2.618 20.739 -0.2870 -1.6719 -0.1214 +51412TIP3 H265844 0.778 2.624 20.804 -0.3452 1.0318 -0.4055 +51413TIP3 OH265845 11.122 0.917 20.415 -0.0530 0.4372 -0.0339 +51413TIP3 H165846 11.132 0.969 20.495 0.4685 0.6446 -0.2362 +51413TIP3 H265847 11.030 0.890 20.416 -0.2801 1.2147 0.1562 +51414TIP3 OH265848 11.531 5.296 1.130 -0.1754 0.7468 -0.0041 +51414TIP3 H165849 11.436 5.294 1.141 -0.3112 -0.0850 -1.1235 +51414TIP3 H265850 11.548 5.373 1.075 -0.2812 0.5094 -0.3746 +51415TIP3 OH265851 8.674 8.449 19.473 -0.0931 0.3014 -0.1707 +51415TIP3 H165852 8.760 8.456 19.432 0.3538 0.6035 0.7988 +51415TIP3 H265853 8.618 8.411 19.405 1.2145 -1.6590 -0.2433 +51416TIP3 OH265854 7.122 8.630 3.863 -0.3590 -0.0994 -0.0458 +51416TIP3 H165855 7.072 8.630 3.944 -1.2020 3.4093 -0.4222 +51416TIP3 H265856 7.178 8.708 3.868 1.2675 -1.0315 -1.8875 +51417TIP3 OH265857 4.619 6.887 21.603 -0.3029 0.2082 -0.0203 +51417TIP3 H165858 4.602 6.867 21.695 0.7133 2.6168 0.7852 +51417TIP3 H265859 4.570 6.822 21.554 -1.5935 -0.6020 2.2282 +51418TIP3 OH265860 4.433 6.085 1.668 -0.3163 -0.0873 0.4107 +51418TIP3 H165861 4.412 6.103 1.760 0.8524 -0.7698 0.8203 +51418TIP3 H265862 4.524 6.058 1.669 -0.0441 0.7044 -1.0678 +51419TIP3 OH265863 5.473 4.078 0.351 -0.2321 0.0133 0.0962 +51419TIP3 H165864 5.477 4.090 0.256 -0.1411 0.1259 0.1133 +51419TIP3 H265865 5.394 4.026 0.366 0.4025 -1.0682 -0.1494 +51420TIP3 OH265866 9.958 1.769 22.999 -0.1957 -0.0618 0.3080 +51420TIP3 H165867 9.911 1.702 23.048 -1.9349 1.1182 0.3298 +51420TIP3 H265868 9.988 1.831 23.065 0.5495 -0.2897 0.1931 +51421TIP3 OH265869 6.891 11.550 21.862 -0.0210 -0.4172 0.0301 +51421TIP3 H165870 6.891 11.523 21.954 3.5963 -1.7001 -0.1882 +51421TIP3 H265871 6.963 11.613 21.856 -0.1683 -0.3902 -1.9361 +51422TIP3 OH265872 0.419 7.828 19.653 -0.2698 0.1146 0.1731 +51422TIP3 H165873 0.392 7.840 19.562 1.7332 0.5431 -0.4010 +51422TIP3 H265874 0.360 7.884 19.704 -0.6399 0.7899 -0.9805 +51423TIP3 OH265875 4.359 0.684 3.160 -0.5669 -0.1520 -0.5031 +51423TIP3 H165876 4.286 0.668 3.100 -2.1942 -1.9958 1.7820 +51423TIP3 H265877 4.386 0.597 3.189 0.4100 0.6343 1.1219 +51424TIP3 OH265878 6.969 5.411 20.473 0.0301 -0.3613 0.2145 +51424TIP3 H165879 6.994 5.394 20.564 -1.6033 -1.5910 0.4708 +51424TIP3 H265880 6.874 5.420 20.474 0.0129 0.0514 -1.3233 +51425TIP3 OH265881 9.032 1.032 1.540 0.5050 0.2187 -0.3096 +51425TIP3 H165882 9.080 1.019 1.458 0.5447 0.6612 -0.3541 +51425TIP3 H265883 8.945 1.062 1.513 0.2021 -0.5399 -0.2285 +51426TIP3 OH265884 10.548 9.377 3.662 0.1983 0.3692 -0.0614 +51426TIP3 H165885 10.603 9.330 3.724 0.2455 0.3642 -0.1070 +51426TIP3 H265886 10.471 9.321 3.650 -0.3145 0.8566 0.8164 +51427TIP3 OH265887 0.915 6.440 19.315 -0.2575 -0.0270 -0.3991 +51427TIP3 H165888 0.839 6.406 19.269 -2.0780 0.7294 1.8382 +51427TIP3 H265889 0.942 6.517 19.265 -1.9365 0.5606 -0.4500 +51428TIP3 OH265890 8.807 4.991 2.395 0.3331 0.1660 0.4552 +51428TIP3 H165891 8.753 5.061 2.360 0.7990 -0.1322 -0.9569 +51428TIP3 H265892 8.814 5.009 2.489 -0.5017 1.3398 0.3047 +51429TIP3 OH265893 7.080 5.010 3.358 0.2205 0.2581 -0.4183 +51429TIP3 H165894 7.030 5.016 3.276 -0.4814 0.8286 0.0395 +51429TIP3 H265895 7.103 4.918 3.365 -1.7586 -0.2668 -0.0812 +51430TIP3 OH265896 7.069 7.489 3.064 -0.0407 -0.2872 0.1182 +51430TIP3 H165897 7.064 7.416 3.003 -0.2699 0.3219 -0.5986 +51430TIP3 H265898 7.162 7.496 3.085 0.4815 1.3328 -2.4338 +51431TIP3 OH265899 5.922 7.405 1.837 1.2251 0.1887 -0.1451 +51431TIP3 H165900 5.920 7.354 1.756 2.5232 -0.0271 -0.0557 +51431TIP3 H265901 5.871 7.353 1.900 1.3587 -0.3048 -0.4459 +51432TIP3 OH265902 7.968 8.001 1.044 0.4251 0.1923 0.0563 +51432TIP3 H165903 7.946 7.927 1.101 2.5792 -1.6252 -1.2862 +51432TIP3 H265904 7.989 7.961 0.959 2.4793 2.2187 -0.5108 +51433TIP3 OH265905 3.446 1.809 23.346 0.4495 0.0626 -0.4907 +51433TIP3 H165906 3.445 1.905 23.352 -1.5921 -0.0142 1.3944 +51433TIP3 H265907 3.535 1.785 23.369 0.3835 1.4336 1.4524 +51434TIP3 OH265908 0.796 7.183 19.879 -0.4062 0.6413 -0.3305 +51434TIP3 H165909 0.719 7.229 19.846 -0.5608 0.5858 -0.0566 +51434TIP3 H265910 0.845 7.157 19.801 -0.8460 0.3711 -0.5193 +51435TIP3 OH265911 11.553 9.257 19.989 -0.1018 -0.2689 -0.3368 +51435TIP3 H165912 11.613 9.309 19.934 1.2517 0.5381 1.7960 +51435TIP3 H265913 11.604 9.180 20.014 -1.6826 -2.1525 -2.4248 +51436TIP3 OH265914 10.889 2.976 2.103 -0.1563 0.0939 0.3362 +51436TIP3 H165915 10.860 2.896 2.146 0.8688 -0.1129 0.6752 +51436TIP3 H265916 10.908 3.037 2.175 0.7642 0.0290 0.1592 +51437TIP3 OH265917 8.471 2.843 20.855 -0.1518 0.0695 -0.6580 +51437TIP3 H165918 8.526 2.810 20.926 0.5221 1.4956 -0.4890 +51437TIP3 H265919 8.526 2.839 20.777 -0.2894 0.1875 -0.7629 +51438TIP3 OH265920 8.798 9.559 0.327 -0.2120 0.4797 -0.0341 +51438TIP3 H165921 8.877 9.525 0.369 0.1298 0.1721 -0.9000 +51438TIP3 H265922 8.750 9.481 0.300 0.9669 0.6016 -2.7676 +51439TIP3 OH265923 3.391 7.248 0.611 -0.3073 -0.0845 1.0449 +51439TIP3 H165924 3.350 7.269 0.527 0.0586 2.5254 1.4123 +51439TIP3 H265925 3.323 7.202 0.660 -1.1510 -0.0371 -0.0416 +51440TIP3 OH265926 7.727 8.755 21.008 -0.0577 0.2301 0.0281 +51440TIP3 H165927 7.766 8.838 20.982 0.3672 -0.1452 -0.5785 +51440TIP3 H265928 7.799 8.707 21.050 -0.4836 0.4421 1.0148 +51441TIP3 OH265929 9.802 11.384 3.024 0.3895 -0.5072 0.3928 +51441TIP3 H165930 9.791 11.476 3.047 1.6721 -0.5864 1.4273 +51441TIP3 H265931 9.740 11.370 2.952 -0.1368 1.0403 0.5048 +51442TIP3 OH265932 3.202 1.352 20.409 -0.4259 -0.1706 0.1960 +51442TIP3 H165933 3.270 1.288 20.432 -0.0555 0.2199 0.1936 +51442TIP3 H265934 3.180 1.394 20.492 2.4919 2.8132 -0.3566 +51443TIP3 OH265935 11.540 8.168 4.497 0.0759 0.3415 0.3981 +51443TIP3 H165936 11.605 8.238 4.489 -0.5716 0.9205 0.0506 +51443TIP3 H265937 11.572 8.098 4.441 -0.4459 1.3010 -1.1563 +51444TIP3 OH265938 1.844 1.869 19.642 -0.2694 0.2509 0.3399 +51444TIP3 H165939 1.855 1.805 19.712 -2.3250 0.1004 0.5871 +51444TIP3 H265940 1.855 1.819 19.561 -1.9491 -0.4725 0.5305 +51445TIP3 OH265941 3.311 8.826 0.788 0.0442 -0.4774 -0.3891 +51445TIP3 H165942 3.315 8.897 0.853 -2.1669 -1.7553 1.3027 +51445TIP3 H265943 3.402 8.803 0.772 0.7300 1.4207 0.5360 +51446TIP3 OH265944 7.904 3.561 22.864 -0.2538 -0.8456 0.7021 +51446TIP3 H165945 7.982 3.518 22.828 0.7256 1.1780 0.2748 +51446TIP3 H265946 7.892 3.521 22.950 0.3108 -2.2879 0.1351 +51447TIP3 OH265947 3.850 5.583 2.198 -0.6827 -0.0585 0.6812 +51447TIP3 H165948 3.924 5.523 2.207 1.2763 2.0990 -0.1286 +51447TIP3 H265949 3.840 5.594 2.104 -2.9769 -1.3180 0.7086 +51448TIP3 OH265950 2.445 9.324 0.318 0.2558 0.2335 -0.3028 +51448TIP3 H165951 2.409 9.248 0.271 1.8093 -0.8433 0.1741 +51448TIP3 H265952 2.371 9.358 0.369 -0.7236 -0.3272 -1.3087 +51449TIP3 OH265953 6.821 1.369 2.710 0.3202 0.5519 -0.0657 +51449TIP3 H165954 6.898 1.319 2.684 1.3304 2.6059 -1.2866 +51449TIP3 H265955 6.763 1.365 2.635 -1.0245 -1.3214 0.9960 +51450TIP3 OH265956 1.184 10.092 22.772 0.2779 -0.3564 -0.3375 +51450TIP3 H165957 1.227 10.025 22.719 0.5533 1.1098 -2.1069 +51450TIP3 H265958 1.187 10.171 22.717 0.1677 1.1736 1.7192 +51451TIP3 OH265959 9.161 8.897 19.985 0.1431 0.2952 -0.3853 +51451TIP3 H165960 9.221 8.830 19.951 -0.5235 0.4757 -1.9441 +51451TIP3 H265961 9.074 8.869 19.956 -0.0726 2.2190 -1.7600 +51452TIP3 OH265962 9.790 11.353 21.371 -0.4999 0.4723 0.5111 +51452TIP3 H165963 9.841 11.315 21.299 0.0828 1.2943 0.4844 +51452TIP3 H265964 9.757 11.435 21.336 0.9140 1.5547 1.5962 +51453TIP3 OH265965 3.646 5.273 20.776 -0.2359 0.0173 0.2034 +51453TIP3 H165966 3.717 5.210 20.758 0.3300 0.2936 1.3978 +51453TIP3 H265967 3.690 5.348 20.816 -0.8720 1.3212 -1.4322 +51454TIP3 OH265968 9.086 1.970 22.834 0.4905 -0.1728 -0.0870 +51454TIP3 H165969 9.014 1.965 22.770 0.0917 -0.3914 0.3696 +51454TIP3 H265970 9.146 2.035 22.798 -0.8653 1.4381 0.4537 +51455TIP3 OH265971 1.300 4.262 21.517 -0.1726 -0.1313 0.7489 +51455TIP3 H165972 1.374 4.244 21.575 0.5354 -1.6212 -0.5372 +51455TIP3 H265973 1.255 4.178 21.509 0.5407 -0.3530 -1.8519 +51456TIP3 OH265974 7.140 5.365 1.388 -0.1393 0.1045 0.5539 +51456TIP3 H165975 7.142 5.270 1.378 -2.1362 0.0476 0.1671 +51456TIP3 H265976 7.205 5.398 1.326 -0.4505 -0.9730 -0.3724 +51457TIP3 OH265977 2.376 1.961 2.478 0.7038 -0.1401 -0.3407 +51457TIP3 H165978 2.413 1.975 2.565 -0.6802 1.2278 0.0690 +51457TIP3 H265979 2.305 2.024 2.472 0.9156 -0.0517 -2.5695 +51458TIP3 OH265980 1.333 10.628 0.923 0.1687 0.5825 -0.1219 +51458TIP3 H165981 1.275 10.632 0.846 -1.0649 1.9407 0.8371 +51458TIP3 H265982 1.275 10.606 0.995 1.3137 -0.6372 0.4690 +51459TIP3 OH265983 5.187 9.361 19.432 -0.3042 -0.6931 0.6039 +51459TIP3 H165984 5.201 9.316 19.349 -0.7679 -0.8349 0.5983 +51459TIP3 H265985 5.228 9.304 19.497 -0.4820 -0.8919 0.5422 +51460TIP3 OH265986 9.510 8.594 3.156 0.0855 -0.0618 -0.3229 +51460TIP3 H165987 9.440 8.529 3.152 -1.6946 1.6742 0.2233 +51460TIP3 H265988 9.549 8.594 3.069 0.8734 -2.5335 -0.0436 +51461TIP3 OH265989 2.681 11.232 20.312 -0.3210 0.3911 -0.1528 +51461TIP3 H165990 2.647 11.149 20.347 1.7081 -0.5217 -0.2234 +51461TIP3 H265991 2.729 11.207 20.233 0.8521 1.5495 0.1722 +51462TIP3 OH265992 6.773 4.933 23.094 0.5343 0.1565 0.4423 +51462TIP3 H165993 6.696 4.885 23.063 1.0380 0.0935 -0.7715 +51462TIP3 H265994 6.842 4.909 23.032 1.8469 -0.6957 2.1682 +51463TIP3 OH265995 10.160 4.071 19.910 0.3399 0.3378 0.3950 +51463TIP3 H165996 10.188 4.002 19.970 -0.7117 0.3087 0.8789 +51463TIP3 H265997 10.064 4.065 19.910 0.3008 -0.9321 -2.7801 +51464TIP3 OH265998 5.198 3.709 2.113 0.0281 -0.0356 -0.2633 +51464TIP3 H165999 5.277 3.741 2.156 -0.5033 -1.1839 1.6902 +51464TIP3 H266000 5.199 3.751 2.027 2.8979 -0.2144 -0.4253 +51465TIP3 OH266001 0.722 11.133 20.216 0.8571 -0.1084 0.3374 +51465TIP3 H166002 0.797 11.094 20.261 0.8095 -1.6669 -0.8555 +51465TIP3 H266003 0.711 11.080 20.137 0.1847 1.7789 -0.8980 +51466TIP3 OH266004 10.072 2.147 2.204 0.4179 0.3077 0.3261 +51466TIP3 H166005 9.977 2.138 2.198 0.5929 -1.5055 -0.3462 +51466TIP3 H266006 10.097 2.196 2.125 0.1299 -0.1263 -0.0383 +51467TIP3 OH266007 3.477 7.805 4.286 0.7207 0.0336 0.7747 +51467TIP3 H166008 3.393 7.827 4.328 0.7344 -0.9451 1.3486 +51467TIP3 H266009 3.453 7.747 4.213 0.4751 3.4034 -2.0677 +51468TIP3 OH266010 0.556 4.616 19.264 0.6850 0.2607 0.2070 +51468TIP3 H166011 0.502 4.612 19.186 -1.0602 -0.5502 1.3919 +51468TIP3 H266012 0.494 4.629 19.336 2.2015 0.7272 1.4957 +51469TIP3 OH266013 9.171 5.270 1.719 -0.2913 0.5511 -0.1431 +51469TIP3 H166014 9.087 5.223 1.715 0.7357 -1.3297 -0.4958 +51469TIP3 H266015 9.175 5.303 1.809 -0.2817 -1.5981 0.7052 +51470TIP3 OH266016 10.173 2.809 3.260 -0.4344 0.5383 -1.4029 +51470TIP3 H166017 10.204 2.736 3.314 -0.6747 0.6807 -1.0659 +51470TIP3 H266018 10.215 2.796 3.175 -0.3255 0.1135 -1.2867 +51471TIP3 OH266019 3.886 -0.013 2.046 0.6030 0.2676 -0.0576 +51471TIP3 H166020 3.815 0.018 1.990 0.6551 0.6155 0.0691 +51471TIP3 H266021 3.905 0.061 2.104 -0.8770 -0.7456 1.8474 +51472TIP3 OH266022 5.490 3.113 1.023 -0.5972 0.3382 0.6227 +51472TIP3 H166023 5.520 3.084 1.109 2.6770 0.8768 -0.1880 +51472TIP3 H266024 5.530 3.051 0.962 -2.4026 0.3024 -0.5632 +51473TIP3 OH266025 3.312 9.389 3.225 0.3532 -0.1709 0.3060 +51473TIP3 H166026 3.348 9.432 3.147 -0.7207 -0.6645 -0.5012 +51473TIP3 H266027 3.260 9.457 3.268 0.3369 -0.0976 0.1715 +51474TIP3 OH266028 7.467 4.720 20.198 0.2525 -0.1824 0.5609 +51474TIP3 H166029 7.431 4.668 20.127 0.5426 2.0103 -1.3151 +51474TIP3 H266030 7.433 4.679 20.278 -1.5260 -1.6892 -0.8751 +51475TIP3 OH266031 7.292 1.056 21.949 0.4877 -0.1855 -0.3523 +51475TIP3 H166032 7.304 1.101 22.033 0.6022 -0.4791 -0.2099 +51475TIP3 H266033 7.286 1.127 21.885 -0.3252 0.0661 -0.0074 +51476TIP3 OH266034 0.904 5.541 3.479 -0.4133 0.1872 -0.6011 +51476TIP3 H166035 0.835 5.497 3.430 0.0345 -2.5656 1.0216 +51476TIP3 H266036 0.860 5.576 3.556 -0.0907 -1.8968 0.6284 +51477TIP3 OH266037 11.430 11.331 20.991 -0.2244 0.6162 0.1561 +51477TIP3 H166038 11.515 11.298 21.020 -0.6946 -1.1395 -0.3167 +51477TIP3 H266039 11.393 11.373 21.068 0.9945 1.3032 0.4070 +51478TIP3 OH266040 8.319 10.929 1.091 0.6450 -0.3104 0.5173 +51478TIP3 H166041 8.315 10.889 1.005 -0.8941 0.5023 0.1793 +51478TIP3 H266042 8.378 11.004 1.081 0.6554 -0.3595 0.2307 +51479TIP3 OH266043 0.910 7.113 19.597 0.2790 -0.5260 -0.1074 +51479TIP3 H166044 0.888 7.110 19.504 -0.3507 0.3943 -0.0045 +51479TIP3 H266045 0.921 7.206 19.616 -2.7289 -0.3500 1.4109 +51480TIP3 OH266046 4.055 9.956 2.668 0.0413 -0.3221 0.6962 +51480TIP3 H166047 4.121 10.019 2.696 0.9337 -0.7911 -0.2639 +51480TIP3 H266048 4.081 9.874 2.710 1.0303 -0.8831 -0.9295 +51481TIP3 OH266049 4.047 6.166 0.882 0.2955 -0.4775 0.2602 +51481TIP3 H166050 4.106 6.092 0.868 1.2949 0.2989 0.2961 +51481TIP3 H266051 4.050 6.216 0.801 -0.2435 -0.3731 0.2980 +51482TIP3 OH266052 5.323 8.081 21.727 0.2241 -0.0933 0.7702 +51482TIP3 H166053 5.389 8.013 21.745 0.1333 -0.1056 1.0614 +51482TIP3 H266054 5.255 8.036 21.677 1.6390 0.5006 -1.8264 +51483TIP3 OH266055 6.141 4.777 22.784 -0.3844 0.9519 0.4194 +51483TIP3 H166056 6.085 4.769 22.861 0.1500 1.3177 0.8462 +51483TIP3 H266057 6.217 4.723 22.804 -0.5761 0.4376 -0.1728 +51484TIP3 OH266058 0.429 10.921 0.334 -0.9819 -0.3723 -0.3898 +51484TIP3 H166059 0.390 10.835 0.316 -0.0083 -1.1136 0.8550 +51484TIP3 H266060 0.355 10.978 0.353 -1.7252 -0.6383 -2.3268 +51485TIP3 OH266061 8.145 0.569 1.361 -0.0806 0.2012 0.0714 +51485TIP3 H166062 8.181 0.515 1.431 2.4289 1.7613 0.0739 +51485TIP3 H266063 8.056 0.590 1.391 0.1868 -0.8873 1.7716 +51486TIP3 OH266064 6.349 7.173 20.761 -0.5160 -0.0596 -0.1409 +51486TIP3 H166065 6.265 7.142 20.795 -0.5617 0.7966 0.5731 +51486TIP3 H266066 6.326 7.230 20.687 -0.6819 1.3504 0.9549 +51487TIP3 OH266067 0.960 2.526 4.643 -0.9520 -0.4632 -0.0151 +51487TIP3 H166068 1.029 2.540 4.707 -0.3526 -1.9812 -0.2855 +51487TIP3 H266069 0.922 2.613 4.629 -0.7239 -0.0016 1.9539 +51488TIP3 OH266070 7.784 8.544 21.497 0.8731 0.2111 0.1799 +51488TIP3 H166071 7.714 8.500 21.545 3.6320 -2.4443 2.1378 +51488TIP3 H266072 7.789 8.497 21.413 0.0457 0.7358 -0.1706 +51489TIP3 OH266073 3.776 7.518 20.092 0.0750 -0.5521 -0.0910 +51489TIP3 H166074 3.769 7.600 20.141 -3.0695 0.0165 -1.2638 +51489TIP3 H266075 3.724 7.455 20.143 0.4417 -1.1465 -0.4464 +51490TIP3 OH266076 11.502 10.330 0.935 -0.5117 -0.0409 0.3951 +51490TIP3 H166077 11.429 10.279 0.901 -0.2253 0.0787 -0.4357 +51490TIP3 H266078 11.571 10.266 0.950 -0.6812 -0.1118 0.8792 +51491TIP3 OH266079 9.417 6.660 3.233 0.6034 -0.3824 0.0229 +51491TIP3 H166080 9.481 6.727 3.256 -0.5826 0.6998 0.2295 +51491TIP3 H266081 9.351 6.664 3.302 -0.8394 0.0473 -1.3183 +51492TIP3 OH266082 11.577 10.793 0.708 0.3110 0.2631 0.1329 +51492TIP3 H166083 11.671 10.787 0.686 0.0117 0.7630 -1.4705 +51492TIP3 H266084 11.555 10.707 0.741 1.5184 0.3836 1.3383 +51493TIP3 OH266085 5.295 4.942 1.682 -1.2157 0.0143 -0.4142 +51493TIP3 H166086 5.279 5.008 1.614 -2.4031 -1.1993 -1.3730 +51493TIP3 H266087 5.208 4.916 1.711 -0.7890 -1.4625 -0.4017 +51494TIP3 OH266088 1.460 0.873 0.430 -0.5005 -0.0397 1.1719 +51494TIP3 H166089 1.446 0.790 0.477 0.3791 -0.3961 0.8308 +51494TIP3 H266090 1.373 0.900 0.403 -0.5850 -3.3041 -2.7797 +51495TIP3 OH266091 8.324 8.818 23.133 -0.0813 -0.3635 -0.2735 +51495TIP3 H166092 8.249 8.833 23.076 -1.3633 -3.3107 0.4356 +51495TIP3 H266093 8.395 8.794 23.074 0.3113 2.1307 -0.9267 +51496TIP3 OH266094 6.308 5.990 23.080 -0.0085 0.1837 -0.4630 +51496TIP3 H166095 6.341 6.029 22.998 -0.1789 0.6179 -0.3297 +51496TIP3 H266096 6.214 6.005 23.077 -0.2622 -1.4221 -1.0336 +51497TIP3 OH266097 6.411 3.066 1.155 -0.1877 -0.3889 0.6589 +51497TIP3 H166098 6.369 2.983 1.180 0.4781 -0.8805 0.1789 +51497TIP3 H266099 6.466 3.088 1.230 -2.7677 1.3545 2.2346 +51498TIP3 OH266100 5.823 8.278 1.497 -0.0970 0.3715 -0.7230 +51498TIP3 H166101 5.859 8.337 1.432 -0.2457 -0.3044 -1.4293 +51498TIP3 H266102 5.733 8.263 1.469 -1.8315 3.7446 2.1512 +51499TIP3 OH266103 8.008 4.507 0.145 0.4070 0.0798 0.1608 +51499TIP3 H166104 7.991 4.526 0.237 2.9618 1.1125 0.5163 +51499TIP3 H266105 8.029 4.413 0.144 -0.8275 -0.2144 0.3957 +51500TIP3 OH266106 8.812 10.939 21.404 0.4560 -0.1022 0.0088 +51500TIP3 H166107 8.735 10.996 21.400 -0.1828 -0.8924 0.7558 +51500TIP3 H266108 8.833 10.933 21.497 0.3939 -1.2419 -0.0430 +51501TIP3 OH266109 6.447 8.101 20.473 0.4191 0.0139 -0.3978 +51501TIP3 H166110 6.472 8.009 20.478 0.7974 0.1560 0.7913 +51501TIP3 H266111 6.497 8.135 20.399 0.5341 -0.6648 -0.6426 +51502TIP3 OH266112 7.508 8.354 20.695 0.6860 -0.4423 -0.1477 +51502TIP3 H166113 7.440 8.321 20.636 0.4249 0.2251 -0.2321 +51502TIP3 H266114 7.590 8.328 20.654 0.4806 -1.5608 0.1425 +51503TIP3 OH266115 5.613 10.863 22.260 -0.2204 -0.1685 -0.0853 +51503TIP3 H166116 5.564 10.924 22.316 -0.7087 0.5834 -1.2715 +51503TIP3 H266117 5.583 10.776 22.286 0.2699 0.0959 1.4484 +51504TIP3 OH266118 11.466 1.310 20.615 -0.2034 -0.4014 -0.2172 +51504TIP3 H166119 11.477 1.335 20.707 -0.1964 4.1164 -1.1986 +51504TIP3 H266120 11.394 1.364 20.584 -1.5853 -3.2759 -2.5114 +51505TIP3 OH266121 6.093 3.380 3.233 -0.4456 0.5228 0.3022 +51505TIP3 H166122 6.032 3.311 3.260 -1.9083 2.2577 1.7450 +51505TIP3 H266123 6.170 3.367 3.288 -0.1431 -0.7549 -0.4083 +51506TIP3 OH266124 7.940 0.932 22.732 0.9403 -0.2884 0.1772 +51506TIP3 H166125 7.984 0.954 22.650 0.9235 0.6907 0.4246 +51506TIP3 H266126 7.871 0.872 22.706 0.2096 0.8834 -0.6902 +51507TIP3 OH266127 5.095 7.695 1.190 0.1370 -0.2599 0.4211 +51507TIP3 H166128 5.083 7.790 1.193 0.2457 -0.2604 0.8439 +51507TIP3 H266129 5.051 7.663 1.268 1.9140 -0.3604 1.4157 +51508TIP3 OH266130 2.133 6.018 1.391 -0.4983 -0.1767 0.7592 +51508TIP3 H166131 2.127 6.061 1.306 1.7584 -2.4177 -0.7005 +51508TIP3 H266132 2.150 6.088 1.453 0.4772 1.2955 -1.0774 +51509TIP3 OH266133 8.010 0.044 0.256 -0.4389 0.0413 0.0181 +51509TIP3 H166134 8.004 0.118 0.196 1.7605 -0.2248 -0.5888 +51509TIP3 H266135 8.047 -0.027 0.204 -0.3721 -0.8196 1.1812 +51510TIP3 OH266136 1.753 11.431 3.904 -0.3728 -0.4293 -0.1806 +51510TIP3 H166137 1.703 11.501 3.945 -1.5298 -1.4656 0.2605 +51510TIP3 H266138 1.740 11.444 3.810 2.4032 2.0365 -0.3824 +51511TIP3 OH266139 7.043 1.050 3.073 0.0310 -0.0813 0.1234 +51511TIP3 H166140 7.041 1.143 3.095 -0.6920 -0.0264 -0.1716 +51511TIP3 H266141 6.965 1.035 3.021 0.1497 -0.8550 0.1495 +51512TIP3 OH266142 2.308 1.754 22.664 0.0389 -0.0435 0.0383 +51512TIP3 H166143 2.335 1.836 22.621 -0.2872 0.3576 0.5815 +51512TIP3 H266144 2.388 1.702 22.669 -0.1738 -0.7484 -2.3960 +51513TIP3 OH266145 3.605 11.026 2.819 -0.4726 0.4081 -0.0741 +51513TIP3 H166146 3.602 11.122 2.822 -0.8945 0.3765 2.5899 +51513TIP3 H266147 3.520 11.001 2.782 -0.8918 1.0578 0.4223 +51514TIP3 OH266148 2.939 6.366 19.847 0.6384 0.1389 0.2736 +51514TIP3 H166149 2.995 6.382 19.771 1.0493 1.0470 0.7516 +51514TIP3 H266150 2.978 6.291 19.890 0.7337 -0.0301 -0.1056 +51515TIP3 OH266151 8.531 9.337 0.794 -0.7141 -0.5043 -0.4349 +51515TIP3 H166152 8.475 9.259 0.793 0.6810 -1.5639 -0.2777 +51515TIP3 H266153 8.619 9.302 0.780 0.0495 0.9658 0.4887 +51516TIP3 OH266154 3.915 7.083 20.020 -0.4567 -0.3380 -0.3547 +51516TIP3 H166155 3.933 7.158 20.077 -0.7881 -0.4438 -0.1119 +51516TIP3 H266156 3.995 7.073 19.968 -0.3262 0.0436 -0.2304 +51517TIP3 OH266157 10.680 2.314 20.896 0.3548 -0.2075 -0.2316 +51517TIP3 H166158 10.621 2.389 20.898 -1.0126 -1.2419 1.3722 +51517TIP3 H266159 10.767 2.352 20.885 -0.4429 1.4727 -1.0476 +51518TIP3 OH266160 0.369 0.550 22.270 0.0139 0.6439 0.1465 +51518TIP3 H166161 0.340 0.555 22.179 1.0160 2.0570 -0.1362 +51518TIP3 H266162 0.410 0.636 22.287 1.4262 -0.2197 1.3746 +51519TIP3 OH266163 5.858 6.267 21.288 0.3185 -0.1889 -0.0008 +51519TIP3 H166164 5.936 6.321 21.304 -0.1408 0.2134 0.9479 +51519TIP3 H266165 5.784 6.327 21.301 -0.1633 -0.1672 -2.3657 +51520TIP3 OH266166 4.352 11.014 22.679 -0.5393 -0.3412 0.7985 +51520TIP3 H166167 4.295 11.051 22.747 -1.0934 0.5703 -0.1306 +51520TIP3 H266168 4.292 10.982 22.612 -0.0103 1.7322 -0.7636 +51521TIP3 OH266169 3.644 11.105 21.809 -0.5725 0.2817 -0.0308 +51521TIP3 H166170 3.652 11.042 21.737 -0.9595 -0.0127 0.1779 +51521TIP3 H266171 3.734 11.124 21.835 -0.4476 -0.0208 -0.2421 +51522TIP3 OH266172 7.223 11.261 2.504 0.1385 0.6317 0.1539 +51522TIP3 H166173 7.243 11.203 2.577 -0.6035 -1.0107 -0.8916 +51522TIP3 H266174 7.308 11.282 2.466 0.3845 -0.1993 0.2317 +51523TIP3 OH266175 7.043 2.063 20.327 0.5671 -0.2196 0.1270 +51523TIP3 H166176 7.071 2.099 20.243 0.5002 -1.0347 -0.2473 +51523TIP3 H266177 6.961 2.018 20.309 0.7273 -0.7012 0.5505 +51524TIP3 OH266178 4.345 6.050 23.488 -0.1764 0.0768 0.6366 +51524TIP3 H166179 4.310 5.963 23.471 -1.2177 0.5769 0.1553 +51524TIP3 H266180 4.270 6.101 23.519 0.5134 0.6898 1.3324 +51525TIP3 OH266181 2.156 7.379 3.077 0.4497 0.6476 0.2768 +51525TIP3 H166182 2.223 7.326 3.120 0.3045 1.3226 1.3877 +51525TIP3 H266183 2.119 7.432 3.148 1.4104 3.1312 -0.9630 +51526TIP3 OH266184 4.166 6.832 22.537 0.1495 0.0298 0.5419 +51526TIP3 H166185 4.090 6.776 22.523 0.5944 -0.3797 -0.3110 +51526TIP3 H266186 4.240 6.782 22.501 0.9977 -0.0150 2.2149 +51527TIP3 OH266187 11.465 8.248 1.883 -0.2179 0.1609 -0.4246 +51527TIP3 H166188 11.500 8.332 1.853 0.1573 0.1793 0.0603 +51527TIP3 H266189 11.531 8.214 1.942 -1.1083 0.2976 0.6779 +51528TIP3 OH266190 8.428 3.267 0.646 0.0447 0.2892 -0.0363 +51528TIP3 H166191 8.351 3.321 0.631 -0.6312 -0.5396 0.3624 +51528TIP3 H266192 8.491 3.296 0.581 -0.7804 0.6404 -0.6916 +51529TIP3 OH266193 8.481 8.439 23.481 0.0815 -0.0690 0.5168 +51529TIP3 H166194 8.564 8.409 23.442 -0.3797 -0.1739 -0.4154 +51529TIP3 H266195 8.425 8.457 23.406 -0.4125 0.9893 1.1238 +51530TIP3 OH266196 0.037 2.945 0.885 0.4903 -0.3119 -0.0208 +51530TIP3 H166197 0.046 3.026 0.936 -1.1545 0.7644 -1.3233 +51530TIP3 H266198 0.105 2.953 0.818 1.7103 -1.0499 1.0869 +51531TIP3 OH266199 10.589 10.228 1.759 0.4727 0.2145 0.0904 +51531TIP3 H166200 10.648 10.302 1.747 -0.0657 0.5510 -0.4963 +51531TIP3 H266201 10.648 10.152 1.768 0.9896 0.4167 -1.3569 +51532TIP3 OH266202 10.544 10.938 22.818 -0.1295 -0.3212 0.3321 +51532TIP3 H166203 10.542 10.965 22.726 2.5696 -1.8470 -0.2605 +51532TIP3 H266204 10.628 10.895 22.829 -0.4043 -0.2734 3.5380 +51533TIP3 OH266205 9.168 9.384 1.883 -0.5233 0.1592 0.0393 +51533TIP3 H166206 9.196 9.471 1.913 -0.7744 0.5399 -0.7935 +51533TIP3 H266207 9.186 9.326 1.957 1.2155 0.6205 0.0184 +51534TIP3 OH266208 3.322 9.193 22.070 -0.5026 -0.1369 0.7491 +51534TIP3 H166209 3.277 9.114 22.101 -0.2351 0.0139 1.5363 +51534TIP3 H266210 3.403 9.160 22.030 -0.5736 -0.2867 0.7276 +51535TIP3 OH266211 2.597 5.005 2.256 -0.1087 -0.1137 0.0300 +51535TIP3 H166212 2.658 4.931 2.258 1.5167 1.1432 -0.5222 +51535TIP3 H266213 2.565 5.013 2.345 0.9275 -0.5258 0.4536 +51536TIP3 OH266214 2.378 7.571 3.537 0.2649 -0.0695 0.2517 +51536TIP3 H166215 2.314 7.612 3.594 1.1294 0.3644 0.9258 +51536TIP3 H266216 2.462 7.606 3.565 1.1726 -2.9226 1.4355 +51537TIP3 OH266217 8.365 11.307 21.357 -0.3676 -0.1309 -0.4117 +51537TIP3 H166218 8.274 11.325 21.335 -0.5862 1.4462 1.4748 +51537TIP3 H266219 8.401 11.392 21.380 1.3834 -0.8438 -0.3969 +51538TIP3 OH266220 6.718 8.745 21.733 -0.1727 0.4805 0.2735 +51538TIP3 H166221 6.781 8.796 21.682 -0.5912 0.3853 -0.3544 +51538TIP3 H266222 6.758 8.658 21.740 -0.9202 -0.0664 -1.5283 +51539TIP3 OH266223 9.091 2.816 0.085 0.2411 -1.1206 0.3016 +51539TIP3 H166224 9.027 2.801 0.016 0.2455 -3.8874 0.7929 +51539TIP3 H266225 9.171 2.842 0.039 -0.6917 0.5876 -0.4330 +51540TIP3 OH266226 1.993 10.907 21.170 -0.1405 -0.7013 0.2116 +51540TIP3 H166227 2.052 10.970 21.129 0.9424 -1.9789 -0.2690 +51540TIP3 H266228 1.953 10.955 21.243 1.6382 0.1613 0.6771 +51541TIP3 OH266229 7.873 6.347 21.845 0.1293 -0.0419 -0.1818 +51541TIP3 H166230 7.865 6.435 21.808 -1.4717 -0.3981 -0.7091 +51541TIP3 H266231 7.801 6.340 21.907 1.6076 -0.1722 1.6237 +51542TIP3 OH266232 4.166 8.472 21.056 -0.2796 0.2860 0.4545 +51542TIP3 H166233 4.100 8.429 21.002 0.8944 1.0135 -1.6676 +51542TIP3 H266234 4.218 8.401 21.093 0.6579 -0.2421 -1.7300 +51543TIP3 OH266235 8.089 3.942 3.862 -0.2458 -0.6813 -0.1176 +51543TIP3 H166236 8.144 3.980 3.793 -0.7655 0.8600 0.2731 +51543TIP3 H266237 8.150 3.892 3.916 0.5957 0.0880 -0.3206 +51544TIP3 OH266238 7.720 1.272 3.516 0.8163 0.2491 0.0247 +51544TIP3 H166239 7.674 1.205 3.466 1.0433 -0.1958 0.4014 +51544TIP3 H266240 7.810 1.268 3.485 0.6698 0.9400 -0.5256 +51545TIP3 OH266241 10.386 10.179 22.111 -0.0367 -0.0160 0.2697 +51545TIP3 H166242 10.463 10.219 22.152 0.6315 -0.7110 -0.2912 +51545TIP3 H266243 10.383 10.090 22.145 0.6293 -0.6647 -1.2799 +51546TIP3 OH266244 4.779 1.689 23.444 -0.0698 0.3348 -0.0113 +51546TIP3 H166245 4.761 1.782 23.431 0.5254 0.5348 0.5225 +51546TIP3 H266246 4.819 1.685 23.531 0.1642 -0.3861 -0.1491 +51547TIP3 OH266247 2.612 11.363 1.366 -0.8911 -0.0829 0.6111 +51547TIP3 H166248 2.704 11.377 1.389 -0.0401 -2.2210 -1.0963 +51547TIP3 H266249 2.584 11.291 1.422 -0.5081 -1.5174 -0.9433 +51548TIP3 OH266250 0.664 3.020 3.250 0.2084 0.2315 0.4186 +51548TIP3 H166251 0.617 3.014 3.333 0.8200 -0.7935 0.7134 +51548TIP3 H266252 0.756 3.027 3.276 0.4931 -1.0864 -0.1739 +51549TIP3 OH266253 1.782 6.145 1.988 0.4543 -0.4206 0.4761 +51549TIP3 H166254 1.840 6.212 1.952 0.9511 -0.0881 1.8054 +51549TIP3 H266255 1.825 6.118 2.070 -0.2898 -1.5805 0.5134 +51550TIP3 OH266256 3.831 8.947 20.838 -0.1620 0.0028 -0.2233 +51550TIP3 H166257 3.840 8.934 20.933 0.8156 0.7269 -0.2004 +51550TIP3 H266258 3.749 8.996 20.829 -0.3044 -0.1450 0.2452 +51551TIP3 OH266259 10.876 7.719 22.336 0.4625 0.2989 0.6936 +51551TIP3 H166260 10.971 7.714 22.337 0.5522 -1.5218 -2.7919 +51551TIP3 H266261 10.847 7.636 22.373 0.1897 0.6572 1.3125 +51552TIP3 OH266262 3.286 0.149 1.876 0.3882 -0.3671 -0.4382 +51552TIP3 H166263 3.263 0.208 1.804 1.8965 0.9778 0.1206 +51552TIP3 H266264 3.375 0.174 1.901 -0.3771 -0.1178 2.5015 +51553TIP3 OH266265 5.061 2.879 1.203 -0.4522 -0.6822 0.7511 +51553TIP3 H166266 5.042 2.960 1.251 -1.3346 -1.2350 1.3722 +51553TIP3 H266267 5.088 2.908 1.116 0.0277 0.3004 1.2142 +51554TIP3 OH266268 0.244 7.917 20.223 -0.6070 -0.5086 0.1859 +51554TIP3 H166269 0.259 7.824 20.204 0.1940 -0.3182 -0.1873 +51554TIP3 H266270 0.151 7.923 20.242 -0.6688 -1.3917 0.2137 +51555TIP3 OH266271 5.477 0.443 1.904 -0.3391 0.7132 0.1653 +51555TIP3 H166272 5.413 0.376 1.929 -1.0250 0.9256 -0.9636 +51555TIP3 H266273 5.562 0.400 1.915 -0.7809 -0.5822 -1.1185 +51556TIP3 OH266274 7.185 0.926 3.271 0.4229 -0.5930 0.4597 +51556TIP3 H166275 7.121 0.957 3.208 1.2598 -0.4064 -0.3218 +51556TIP3 H266276 7.212 1.005 3.319 1.1904 -0.3994 -0.2678 +51557TIP3 OH266277 8.071 3.196 22.995 0.1581 0.2970 -0.0468 +51557TIP3 H166278 8.059 3.105 23.020 0.9566 -0.0557 -0.8840 +51557TIP3 H266279 7.998 3.243 23.036 0.2690 -0.5661 1.1598 +51558TIP3 OH266280 9.924 7.707 22.646 0.1242 0.9984 -0.0490 +51558TIP3 H166281 9.956 7.779 22.592 1.0824 0.3231 -0.4043 +51558TIP3 H266282 9.999 7.649 22.655 -1.2749 -1.2770 -1.9264 +51559TIP3 OH266283 5.375 0.149 0.936 -0.7064 0.2254 0.1540 +51559TIP3 H166284 5.332 0.087 0.877 -1.6551 1.5102 -0.5593 +51559TIP3 H266285 5.416 0.213 0.877 0.4565 0.1700 0.8688 +51560TIP3 OH266286 8.814 4.802 21.622 -0.3999 -0.4705 0.2908 +51560TIP3 H166287 8.754 4.870 21.652 1.0796 0.7043 0.7207 +51560TIP3 H266288 8.788 4.784 21.531 -0.5010 1.0424 0.0079 +51561TIP3 OH266289 5.246 5.676 1.341 -0.6669 -0.2117 0.4138 +51561TIP3 H166290 5.250 5.697 1.248 -0.8460 0.9290 0.6503 +51561TIP3 H266291 5.182 5.606 1.348 -3.2467 1.9660 0.0262 +51562TIP3 OH266292 8.225 2.627 1.597 -0.3650 0.0624 0.0151 +51562TIP3 H166293 8.229 2.573 1.518 0.1188 -0.4121 0.3562 +51562TIP3 H266294 8.256 2.713 1.569 0.3508 -0.2512 -0.1944 +51563TIP3 OH266295 3.599 2.004 21.649 -0.0808 -0.1497 -0.5298 +51563TIP3 H166296 3.662 1.968 21.586 0.5096 0.9709 -0.6112 +51563TIP3 H266297 3.646 2.004 21.732 -0.5991 -0.9394 -0.2372 +51564TIP3 OH266298 7.631 0.111 3.476 0.5331 -0.1214 0.2773 +51564TIP3 H166299 7.715 0.069 3.494 0.6809 -0.7766 -1.7868 +51564TIP3 H266300 7.599 0.069 3.397 -2.2857 -0.6429 1.5632 +51565TIP3 OH266301 2.911 2.966 23.207 0.4175 0.0120 0.3298 +51565TIP3 H166302 2.817 2.955 23.220 -0.0921 -0.5587 -2.8905 +51565TIP3 H266303 2.944 2.998 23.290 -2.4077 -1.0126 1.9698 +51566TIP3 OH266304 11.128 10.308 20.741 0.5291 0.1198 0.3034 +51566TIP3 H166305 11.112 10.402 20.746 1.9625 0.6119 -2.3034 +51566TIP3 H266306 11.171 10.286 20.823 2.4017 2.2912 0.0240 +51567TIP3 OH266307 3.894 10.692 2.316 -0.1137 0.2712 0.5090 +51567TIP3 H166308 3.891 10.773 2.368 -0.3730 0.2995 0.4516 +51567TIP3 H266309 3.803 10.676 2.292 -0.2301 -0.6849 1.5049 +51568TIP3 OH266310 11.021 2.301 2.422 -0.2700 0.5208 0.5580 +51568TIP3 H166311 11.073 2.319 2.344 -0.2608 -1.5545 0.0138 +51568TIP3 H266312 11.071 2.341 2.494 0.0741 1.8592 -0.3870 +51569TIP3 OH266313 9.320 2.066 21.835 -0.1448 -0.0754 -0.4528 +51569TIP3 H166314 9.279 2.112 21.762 -1.6206 -1.5427 -0.6100 +51569TIP3 H266315 9.281 1.978 21.833 0.7563 -0.5581 1.2967 +51570TIP3 OH266316 5.381 8.754 3.792 -0.5239 -0.0473 0.6906 +51570TIP3 H166317 5.364 8.772 3.700 0.1636 0.0744 0.5784 +51570TIP3 H266318 5.458 8.696 3.791 -0.0661 0.5383 1.2082 +51571TIP3 OH266319 6.938 8.483 20.398 -0.2970 0.2802 -0.0748 +51571TIP3 H166320 7.032 8.480 20.411 -0.3556 -0.0926 0.2606 +51571TIP3 H266321 6.911 8.392 20.389 -0.4480 0.4313 -1.4754 +51572TIP3 OH266322 7.236 9.133 1.414 0.0732 0.1278 -0.1365 +51572TIP3 H166323 7.174 9.111 1.345 0.9472 -2.8901 -0.1234 +51572TIP3 H266324 7.315 9.084 1.392 0.9813 0.4624 2.0677 +51573TIP3 OH266325 10.227 10.976 3.078 -0.3670 -0.0818 -0.5519 +51573TIP3 H166326 10.203 10.910 3.012 1.6957 -2.6351 1.0252 +51573TIP3 H266327 10.321 10.962 3.091 -0.4652 1.2454 1.9367 +51574TIP3 OH266328 9.609 4.504 22.848 0.5464 0.2568 -0.4383 +51574TIP3 H166329 9.689 4.531 22.893 1.0948 -1.3847 -0.3713 +51574TIP3 H266330 9.549 4.479 22.918 -0.1607 1.7319 -0.4758 +51575TIP3 OH266331 10.329 6.194 3.683 0.1955 -0.3570 0.1708 +51575TIP3 H166332 10.310 6.193 3.777 0.1532 -0.1335 0.1660 +51575TIP3 H266333 10.289 6.275 3.652 -1.4749 -1.3576 -0.3985 +51576TIP3 OH266334 0.175 0.289 3.064 0.4440 0.1697 -0.0569 +51576TIP3 H166335 0.217 0.279 2.979 1.0802 0.6070 0.2040 +51576TIP3 H266336 0.151 0.382 3.068 1.2978 0.3657 0.6462 +51577TIP3 OH266337 5.773 10.741 2.128 0.1510 0.5524 0.2381 +51577TIP3 H166338 5.793 10.650 2.110 1.3906 0.9471 -0.5086 +51577TIP3 H266339 5.699 10.738 2.188 0.0368 -0.9311 0.0563 +51578TIP3 OH266340 0.859 6.533 0.759 -0.3716 0.2659 0.1608 +51578TIP3 H166341 0.900 6.569 0.681 0.2174 -0.8087 -0.0548 +51578TIP3 H266342 0.826 6.609 0.807 -1.2337 0.8999 -1.3811 +51579TIP3 OH266343 2.021 7.575 1.277 0.0875 0.4679 -0.0842 +51579TIP3 H166344 1.939 7.623 1.290 0.6677 1.5123 -0.1638 +51579TIP3 H266345 2.034 7.574 1.182 0.4077 0.7122 -0.0418 +51580TIP3 OH266346 11.535 10.999 2.529 -0.0299 0.1551 0.2164 +51580TIP3 H166347 11.565 11.051 2.454 -0.2695 -0.2606 -0.1762 +51580TIP3 H266348 11.553 11.054 2.605 -0.6898 0.9970 -0.2215 +51581TIP3 OH266349 1.246 7.719 0.524 -0.9888 0.2054 -0.2135 +51581TIP3 H166350 1.222 7.649 0.463 -0.9192 0.5190 -0.5962 +51581TIP3 H266351 1.342 7.720 0.524 -0.9687 -0.3483 0.5323 +51582TIP3 OH266352 0.744 0.490 0.503 -0.8583 -0.6055 -0.2222 +51582TIP3 H166353 0.663 0.486 0.453 -0.4510 -0.8271 -0.8784 +51582TIP3 H266354 0.813 0.503 0.438 -0.2579 -1.4664 0.2064 +51583TIP3 OH266355 6.661 6.075 1.905 0.9764 -0.3201 -0.2191 +51583TIP3 H166356 6.600 6.146 1.928 -1.0337 -1.4480 -1.8012 +51583TIP3 H266357 6.688 6.094 1.815 0.4472 -1.5306 -0.6447 +51584TIP3 OH266358 11.335 1.885 20.264 -0.2172 0.2629 0.2335 +51584TIP3 H166359 11.252 1.933 20.264 -0.3269 0.0939 1.3394 +51584TIP3 H266360 11.345 1.855 20.354 -0.1747 -1.8452 -0.4242 +51585TIP3 OH266361 6.402 8.548 4.414 -0.1966 0.2218 0.1170 +51585TIP3 H166362 6.342 8.578 4.483 -0.1450 -0.1885 0.3467 +51585TIP3 H266363 6.372 8.459 4.394 0.6633 -0.1982 0.6282 +51586TIP3 OH266364 10.099 4.355 21.598 -0.0732 0.7243 -0.5471 +51586TIP3 H166365 10.160 4.350 21.525 -0.9918 2.1774 -1.4708 +51586TIP3 H266366 10.131 4.429 21.650 0.0126 0.3121 -0.0059 +51587TIP3 OH266367 0.010 1.769 2.351 -0.0407 0.4227 0.0965 +51587TIP3 H166368 0.060 1.827 2.409 0.4804 -0.4425 0.5396 +51587TIP3 H266369 -0.046 1.827 2.300 1.3612 1.4331 -0.3438 +51588TIP3 OH266370 6.158 4.470 20.833 0.3571 0.9384 -0.0310 +51588TIP3 H166371 6.253 4.466 20.847 0.0763 -0.6663 1.6801 +51588TIP3 H266372 6.141 4.400 20.769 0.1372 -0.0147 1.0388 +51589TIP3 OH266373 3.569 4.588 23.129 -0.4952 0.0113 -0.0119 +51589TIP3 H166374 3.583 4.636 23.210 0.8302 -0.6610 0.1892 +51589TIP3 H266375 3.578 4.496 23.154 1.1359 -0.1656 -1.1082 +51590TIP3 OH266376 2.789 7.126 20.478 0.1811 -0.7302 -0.5051 +51590TIP3 H166377 2.710 7.173 20.506 0.1729 -0.5752 -0.7847 +51590TIP3 H266378 2.840 7.116 20.558 -0.0022 -0.5941 -0.3690 +51591TIP3 OH266379 2.827 2.304 0.037 0.2993 0.2566 0.1758 +51591TIP3 H166380 2.799 2.362 0.107 -1.1127 0.7056 -0.7194 +51591TIP3 H266381 2.762 2.317 -0.032 2.8617 1.5707 -2.1877 +51592TIP3 OH266382 9.419 11.026 21.429 -0.4417 -0.7697 -0.0143 +51592TIP3 H166383 9.331 11.008 21.461 0.3867 -1.2902 2.1481 +51592TIP3 H266384 9.444 10.947 21.382 -0.5191 -1.3294 0.8559 +51593TIP3 OH266385 7.487 6.510 20.342 0.3095 0.5934 -0.8274 +51593TIP3 H166386 7.549 6.509 20.269 -0.0877 0.3442 -1.1628 +51593TIP3 H266387 7.432 6.434 20.328 -0.0614 0.8022 -0.5190 +51594TIP3 OH266388 9.165 10.333 21.937 0.7185 -0.1758 0.2041 +51594TIP3 H166389 9.178 10.428 21.925 0.3673 -0.1984 -0.3981 +51594TIP3 H266390 9.112 10.307 21.862 -1.1517 -0.4486 1.5633 +51595TIP3 OH266391 10.140 6.733 1.094 0.2276 0.7990 0.0719 +51595TIP3 H166392 10.082 6.795 1.050 0.5330 0.7925 -0.3535 +51595TIP3 H266393 10.223 6.742 1.048 -0.0920 -0.9230 -0.9371 +51596TIP3 OH266394 11.469 9.438 3.829 0.2932 -0.3056 -0.0809 +51596TIP3 H166395 11.491 9.400 3.915 0.2300 -0.2274 -0.0298 +51596TIP3 H266396 11.374 9.453 3.833 0.2672 -0.4297 -0.2157 +51597TIP3 OH266397 2.771 2.812 22.776 -0.0960 -0.4895 -0.2817 +51597TIP3 H166398 2.751 2.904 22.792 -1.4622 -0.9778 1.0200 +51597TIP3 H266399 2.860 2.801 22.809 0.1210 0.3894 -0.5533 +51598TIP3 OH266400 5.081 5.933 2.467 0.4331 -0.5519 0.0904 +51598TIP3 H166401 5.052 5.988 2.540 1.2257 0.1139 -0.0788 +51598TIP3 H266402 5.001 5.909 2.422 0.0633 0.4944 0.1593 +51599TIP3 OH266403 6.083 9.663 1.093 -0.4842 -0.1595 -0.7330 +51599TIP3 H166404 6.044 9.741 1.053 -0.7310 0.0009 -0.1921 +51599TIP3 H266405 6.094 9.686 1.185 3.2156 0.7225 -1.2370 +51600TIP3 OH266406 6.073 2.332 3.428 0.0816 -0.0445 0.2149 +51600TIP3 H166407 6.157 2.315 3.470 0.9063 1.6030 -0.6618 +51600TIP3 H266408 6.095 2.346 3.335 -1.5545 -2.5676 -0.6474 +51601TIP3 OH266409 8.265 3.915 22.127 0.2083 0.4152 0.5202 +51601TIP3 H166410 8.239 3.981 22.063 1.2695 2.0071 1.6340 +51601TIP3 H266411 8.197 3.920 22.195 0.2697 0.3373 0.5878 +51602TIP3 OH266412 4.894 9.593 21.207 -0.8514 0.0862 0.5896 +51602TIP3 H166413 4.867 9.547 21.286 1.8204 1.3810 2.4104 +51602TIP3 H266414 4.989 9.604 21.217 -0.3131 -0.0975 -3.0601 +51603TIP3 OH266415 3.305 0.141 23.271 -0.1847 -0.4093 0.1729 +51603TIP3 H166416 3.351 0.224 23.264 0.4866 -0.8955 -1.9999 +51603TIP3 H266417 3.373 0.077 23.293 -0.4380 -0.6208 0.3630 +51604TIP3 OH266418 11.488 5.208 21.299 -0.3030 -0.6580 -0.6357 +51604TIP3 H166419 11.464 5.205 21.207 -0.5757 -0.7602 -0.5619 +51604TIP3 H266420 11.447 5.288 21.332 1.4494 0.4801 -1.0547 +51605TIP3 OH266421 7.053 4.948 21.834 -0.4089 0.6374 -0.3015 +51605TIP3 H166422 7.001 4.936 21.755 -0.7266 2.2428 -0.3560 +51605TIP3 H266423 7.025 5.032 21.870 -0.9841 -0.4898 2.0878 +51606TIP3 OH266424 9.020 10.460 21.273 0.0411 -0.1304 0.8580 +51606TIP3 H166425 9.085 10.502 21.330 1.1511 1.1033 -1.1916 +51606TIP3 H266426 8.957 10.529 21.253 0.2804 -0.2223 -0.2602 +51607TIP3 OH266427 0.457 8.589 0.042 0.1400 -0.4966 0.1397 +51607TIP3 H166428 0.385 8.537 0.077 -0.0879 0.4960 1.1647 +51607TIP3 H266429 0.415 8.655 -0.013 0.3289 -0.3861 0.1282 +51608TIP3 OH266430 4.485 8.486 19.957 0.2055 0.0097 -0.1363 +51608TIP3 H166431 4.472 8.391 19.952 -1.6475 0.2662 -1.2786 +51608TIP3 H266432 4.460 8.518 19.871 0.3206 1.6008 0.3905 +51609TIP3 OH266433 4.284 9.552 22.627 0.2415 -0.0017 0.2649 +51609TIP3 H166434 4.239 9.526 22.707 0.1295 -0.8724 -0.0631 +51609TIP3 H266435 4.338 9.627 22.652 1.2488 -1.1032 1.4671 +51610TIP3 OH266436 5.607 5.551 1.295 0.1793 -0.0918 0.1845 +51610TIP3 H166437 5.548 5.492 1.247 1.0023 0.4780 -1.6330 +51610TIP3 H266438 5.691 5.505 1.297 0.4093 0.3184 0.1905 +51611TIP3 OH266439 9.339 5.004 0.411 0.0705 -0.9593 -0.1213 +51611TIP3 H166440 9.376 5.078 0.364 -0.4790 0.5092 1.6505 +51611TIP3 H266441 9.415 4.955 0.444 0.4560 -0.1038 0.2800 +51612TIP3 OH266442 0.621 1.930 23.434 -0.1839 -0.9633 0.2515 +51612TIP3 H166443 0.536 1.903 23.470 -0.5129 0.0491 0.2862 +51612TIP3 H266444 0.682 1.863 23.464 -0.5007 -0.3742 2.4463 +51613TIP3 OH266445 3.798 5.679 20.928 -0.4697 -0.2681 0.3813 +51613TIP3 H166446 3.893 5.692 20.933 -0.4746 2.6086 -2.9003 +51613TIP3 H266447 3.762 5.760 20.966 -1.4804 -0.1598 -0.7785 +51614TIP3 OH266448 10.875 8.111 20.797 -0.2425 0.3484 0.1509 +51614TIP3 H166449 10.920 8.161 20.729 -0.1372 0.0583 0.0066 +51614TIP3 H266450 10.877 8.021 20.766 0.6533 0.0531 0.9886 +51615TIP3 OH266451 9.557 6.016 2.556 -0.0454 0.0598 -0.7199 +51615TIP3 H166452 9.565 6.077 2.629 0.3565 0.0808 -0.7758 +51615TIP3 H266453 9.613 6.053 2.487 1.3792 -1.0882 -0.2488 +51616TIP3 OH266454 6.885 5.089 2.996 0.1688 0.0604 -0.4302 +51616TIP3 H166455 6.865 5.072 3.088 0.4566 -0.6647 -0.4942 +51616TIP3 H266456 6.956 5.028 2.975 -0.1125 -0.0087 -1.2195 +51617TIP3 OH266457 11.101 9.186 20.491 -0.1989 -0.3182 0.2224 +51617TIP3 H166458 11.134 9.185 20.401 2.0213 1.9961 0.8982 +51617TIP3 H266459 11.029 9.248 20.490 0.3115 0.2787 0.1767 +51618TIP3 OH266460 6.377 7.621 2.550 0.2427 -0.1488 0.0033 +51618TIP3 H166461 6.281 7.628 2.549 0.2899 0.8588 0.7928 +51618TIP3 H266462 6.396 7.579 2.634 0.5242 0.4767 0.2593 +51619TIP3 OH266463 0.220 2.235 0.945 -0.0677 0.2369 -0.1852 +51619TIP3 H166464 0.165 2.164 0.914 2.3857 -1.1720 -1.6351 +51619TIP3 H266465 0.281 2.252 0.873 3.0271 -0.1000 2.1449 +51620TIP3 OH266466 1.672 4.875 20.702 0.5082 0.2783 0.1300 +51620TIP3 H166467 1.594 4.928 20.715 -0.1655 -0.8378 0.6748 +51620TIP3 H266468 1.727 4.894 20.778 0.3679 0.3505 0.2125 +51621TIP3 OH266469 3.275 11.598 21.924 0.3013 -0.0488 0.1390 +51621TIP3 H166470 3.321 11.650 21.858 0.7199 -0.3136 0.2212 +51621TIP3 H266471 3.344 11.553 21.972 -0.1143 -2.2142 -1.1600 +51622TIP3 OH266472 9.648 3.008 22.041 -0.1842 -0.0065 0.2145 +51622TIP3 H166473 9.604 2.929 22.008 -1.5752 0.8536 -0.0494 +51622TIP3 H266474 9.609 3.023 22.126 -0.0009 0.4620 0.2179 +51623TIP3 OH266475 1.272 11.336 3.162 0.1381 0.0796 0.1030 +51623TIP3 H166476 1.260 11.430 3.154 -1.8678 0.0129 1.7427 +51623TIP3 H266477 1.186 11.299 3.147 1.2755 -1.7603 -2.8384 +51624TIP3 OH266478 11.082 11.565 23.130 -0.3992 -0.3423 -0.6727 +51624TIP3 H166479 11.171 11.585 23.159 -0.7040 -0.6173 0.5166 +51624TIP3 H266480 11.035 11.545 23.210 -1.3999 -0.7501 -1.3426 +51625TIP3 OH266481 7.061 7.060 23.072 0.2155 0.7686 -0.0286 +51625TIP3 H166482 7.018 7.128 23.124 -1.3375 1.1858 -1.7535 +51625TIP3 H266483 7.013 7.059 22.989 0.1798 -2.4396 -0.0863 +51626TIP3 OH266484 7.269 2.399 2.966 -0.1478 0.3951 0.3017 +51626TIP3 H166485 7.189 2.392 3.018 -0.3954 0.4265 -0.0731 +51626TIP3 H266486 7.293 2.309 2.945 -1.2204 0.4314 -1.2982 +51627TIP3 OH266487 7.417 0.847 4.369 -0.6401 -0.1938 -0.0941 +51627TIP3 H166488 7.386 0.801 4.447 -1.5084 -1.8960 -1.3875 +51627TIP3 H266489 7.399 0.940 4.387 -1.1794 -0.5797 1.5441 +51628TIP3 OH266490 11.187 0.688 22.706 -0.5482 0.4756 -0.4022 +51628TIP3 H166491 11.123 0.707 22.774 -0.1234 2.4902 -0.4905 +51628TIP3 H266492 11.251 0.630 22.748 -0.3734 1.5576 0.8937 +51629TIP3 OH266493 1.573 6.350 3.679 -0.6378 0.3637 -0.6644 +51629TIP3 H166494 1.568 6.422 3.616 0.0705 1.4442 0.4552 +51629TIP3 H266495 1.499 6.294 3.657 -0.5440 0.8254 -2.2937 +51630TIP3 OH266496 11.310 1.618 2.531 -0.3760 -0.4883 -0.3010 +51630TIP3 H166497 11.402 1.604 2.553 -0.1795 1.2950 0.1661 +51630TIP3 H266498 11.263 1.552 2.582 0.3114 1.5041 3.1784 +51631TIP3 OH266499 10.710 3.389 2.035 -0.1945 0.2237 0.4606 +51631TIP3 H166500 10.698 3.300 2.005 -1.9069 0.9388 -1.1434 +51631TIP3 H266501 10.662 3.393 2.118 0.4560 -0.4961 0.8816 +51632TIP3 OH266502 10.764 3.959 21.109 -0.0418 0.8075 0.6402 +51632TIP3 H166503 10.749 4.047 21.143 -0.9311 0.2067 1.8684 +51632TIP3 H266504 10.708 3.903 21.162 1.1801 -0.6158 0.4883 +51633TIP3 OH266505 0.195 8.240 3.725 0.6719 0.1421 -0.1696 +51633TIP3 H166506 0.155 8.184 3.659 0.8693 0.0560 -0.2147 +51633TIP3 H266507 0.237 8.180 3.786 1.5971 0.2686 -0.6719 +51634TIP3 OH266508 7.691 8.325 3.453 -0.0046 -0.0955 0.3915 +51634TIP3 H166509 7.652 8.239 3.438 0.3841 -0.0951 -0.7678 +51634TIP3 H266510 7.672 8.345 3.544 -0.9359 -0.9870 0.4098 +51635TIP3 OH266511 9.110 2.988 2.326 0.4176 -0.0066 -0.0166 +51635TIP3 H166512 9.093 2.935 2.249 -0.0508 1.8132 -1.2356 +51635TIP3 H266513 9.204 2.978 2.343 0.7810 0.5132 -1.5895 +51636TIP3 OH266514 8.281 10.025 1.335 -0.2262 -0.1478 0.0433 +51636TIP3 H166515 8.302 10.096 1.395 1.5820 -1.1300 0.6681 +51636TIP3 H266516 8.223 10.064 1.270 2.4995 2.5660 -1.0081 +51637TIP3 OH266517 10.632 1.466 19.929 0.1397 0.9395 0.1398 +51637TIP3 H166518 10.648 1.376 19.957 -0.1515 0.6422 -0.6262 +51637TIP3 H266519 10.661 1.468 19.838 -2.0446 0.9636 -0.6117 +51638TIP3 OH266520 10.837 1.437 0.067 -0.3286 0.4049 -0.4932 +51638TIP3 H166521 10.832 1.532 0.078 -0.5824 0.2197 1.3867 +51638TIP3 H266522 10.915 1.411 0.117 0.6810 -0.2420 -2.3085 +51639TIP3 OH266523 1.522 6.733 4.005 -0.3474 -0.0637 0.3099 +51639TIP3 H166524 1.427 6.734 3.994 -0.2870 1.3127 -0.4536 +51639TIP3 H266525 1.540 6.804 4.067 0.1681 -0.3115 0.4501 +51640TIP3 OH266526 6.258 8.802 3.476 -0.4352 0.9926 -0.0104 +51640TIP3 H166527 6.292 8.715 3.457 -1.8387 0.3983 0.0856 +51640TIP3 H266528 6.328 8.862 3.447 0.3661 -0.1309 -0.4774 +51641TIP3 OH266529 4.619 8.474 3.231 0.1025 -0.4667 -0.0562 +51641TIP3 H166530 4.704 8.443 3.263 0.8960 0.3330 -1.2986 +51641TIP3 H266531 4.581 8.522 3.305 1.8990 1.3726 -0.2303 +51642TIP3 OH266532 4.589 8.198 0.262 -0.4812 0.3491 -0.6133 +51642TIP3 H166533 4.661 8.251 0.229 0.1263 0.6114 1.0265 +51642TIP3 H266534 4.589 8.120 0.206 1.0665 0.3563 -0.6699 +51643TIP3 OH266535 10.106 10.508 22.021 -0.4160 0.5941 -0.4772 +51643TIP3 H166536 10.118 10.416 22.046 1.5172 1.4439 2.1778 +51643TIP3 H266537 10.014 10.514 21.996 -1.0563 -1.7180 1.0041 +51644TIP3 OH266538 2.175 4.836 1.417 -0.0744 -0.3361 -0.1251 +51644TIP3 H166539 2.267 4.862 1.414 0.1651 -1.1610 -0.2344 +51644TIP3 H266540 2.138 4.886 1.490 1.0103 -1.6212 1.3902 +51645TIP3 OH266541 11.288 6.318 19.648 -0.0116 0.2345 0.1485 +51645TIP3 H166542 11.242 6.379 19.589 -1.4906 -0.3307 0.6683 +51645TIP3 H266543 11.227 6.245 19.658 -0.1512 0.6331 2.9508 +51646TIP3 OH266544 2.050 2.050 20.476 0.0653 -0.0654 0.2340 +51646TIP3 H166545 2.012 2.109 20.542 -0.3227 0.9329 -0.8421 +51646TIP3 H266546 2.093 1.982 20.527 -1.3536 -0.0599 1.5159 +51647TIP3 OH266547 6.427 11.583 20.378 -0.2123 -0.1772 0.3239 +51647TIP3 H166548 6.495 11.612 20.439 -0.6515 -1.7694 1.6484 +51647TIP3 H266549 6.348 11.630 20.405 -0.2437 -0.3280 0.4906 +51648TIP3 OH266550 2.358 8.072 19.957 0.4896 0.3218 -0.5080 +51648TIP3 H166551 2.315 8.082 19.872 0.3677 -1.0412 -0.6270 +51648TIP3 H266552 2.432 8.014 19.941 -1.2027 -2.4031 0.7828 +51649TIP3 OH266553 6.758 4.040 2.015 0.6057 -0.3661 0.0658 +51649TIP3 H166554 6.823 4.091 2.063 -0.7387 2.2975 -0.7455 +51649TIP3 H266555 6.686 4.027 2.078 1.7581 -3.2478 0.9417 +51650TIP3 OH266556 11.051 5.730 18.702 0.3415 0.7796 0.3574 +51650TIP3 H166557 11.103 5.707 18.625 -1.1105 0.8398 -0.6796 +51650TIP3 H266558 11.109 5.787 18.753 1.0322 1.5034 -1.1476 +51651TIP3 OH266559 11.468 1.986 21.577 -0.8666 -0.4182 -0.4087 +51651TIP3 H166560 11.513 1.906 21.550 1.1392 0.3835 0.4067 +51651TIP3 H266561 11.520 2.020 21.649 -1.3492 1.9086 -1.0668 +51652TIP3 OH266562 3.043 9.721 0.624 -0.0531 0.1734 0.9393 +51652TIP3 H166563 3.088 9.700 0.705 0.5641 -1.2592 0.2612 +51652TIP3 H266564 2.956 9.682 0.633 0.5512 -1.4157 0.3229 +51653TIP3 OH266565 1.614 0.359 2.831 0.4812 -0.0832 0.4594 +51653TIP3 H166566 1.624 0.264 2.822 -0.0958 -0.3267 2.0689 +51653TIP3 H266567 1.695 0.387 2.873 -0.4641 -0.3109 2.5512 +51654TIP3 OH266568 5.439 10.365 23.532 -0.1186 -0.4623 -0.5149 +51654TIP3 H166569 5.470 10.334 23.617 0.9586 2.1385 0.1334 +51654TIP3 H266570 5.501 10.327 23.470 1.1614 0.2892 0.2447 +51655TIP3 OH266571 3.910 2.466 2.083 -0.5813 -0.3955 -0.0819 +51655TIP3 H166572 3.902 2.412 2.004 -1.2155 -0.0039 -0.2985 +51655TIP3 H266573 3.974 2.533 2.059 -0.5758 -0.4335 -0.1748 +51656TIP3 OH266574 4.340 7.181 3.743 0.0523 -0.0099 0.2370 +51656TIP3 H166575 4.305 7.226 3.667 0.6143 0.0052 -0.0208 +51656TIP3 H266576 4.337 7.246 3.814 -0.4677 -0.0239 0.2279 +51657TIP3 OH266577 6.339 5.688 3.577 -0.0817 -0.1218 0.5765 +51657TIP3 H166578 6.287 5.744 3.634 -0.3084 1.6613 -1.2804 +51657TIP3 H266579 6.373 5.747 3.509 1.7373 -1.8019 -0.0787 +51658TIP3 OH266580 6.185 7.215 3.770 0.1393 -0.0799 -0.4800 +51658TIP3 H166581 6.126 7.141 3.763 0.2273 -0.1568 -0.4057 +51658TIP3 H266582 6.164 7.256 3.854 -0.7843 0.7303 -1.0844 +51659TIP3 OH266583 9.621 8.662 3.597 0.1402 0.2713 -0.3376 +51659TIP3 H166584 9.668 8.647 3.679 -0.9085 3.1224 0.9180 +51659TIP3 H266585 9.617 8.576 3.555 4.1798 -0.6260 0.6552 +51660TIP3 OH266586 4.306 7.472 21.883 0.3578 -0.6446 0.2056 +51660TIP3 H166587 4.243 7.470 21.954 -0.6426 -0.9112 -0.6552 +51660TIP3 H266588 4.316 7.565 21.862 0.7208 -0.5618 0.7439 +51661TIP3 OH266589 1.635 11.310 4.170 -0.3269 0.4025 -0.3691 +51661TIP3 H166590 1.683 11.371 4.226 1.1082 -1.2429 0.2721 +51661TIP3 H266591 1.686 11.308 4.089 -1.4788 1.5125 -1.1640 +51662TIP3 OH266592 0.529 8.159 0.571 0.2989 -0.3017 0.0196 +51662TIP3 H166593 0.580 8.115 0.639 0.0241 -1.6059 -0.5999 +51662TIP3 H266594 0.554 8.114 0.490 1.0500 1.5800 -0.8625 +51663TIP3 OH266595 7.620 3.299 0.930 0.1656 0.2655 -0.3459 +51663TIP3 H166596 7.706 3.332 0.953 1.1107 -2.5791 0.6033 +51663TIP3 H266597 7.562 3.335 0.998 0.5076 2.2120 -1.0001 +51664TIP3 OH266598 1.589 11.168 22.945 0.0803 0.1711 -0.0512 +51664TIP3 H166599 1.558 11.247 22.901 0.1991 -0.0109 -0.4725 +51664TIP3 H266600 1.615 11.110 22.873 -0.1711 -0.3173 0.2492 +51665TIP3 OH266601 6.480 5.964 19.733 -0.4210 -0.1032 0.3122 +51665TIP3 H166602 6.539 5.972 19.658 1.7057 0.7014 1.9563 +51665TIP3 H266603 6.487 6.048 19.778 -1.1560 -0.7671 1.7298 +51666TIP3 OH266604 6.849 3.663 0.966 0.0634 -0.0846 -0.0339 +51666TIP3 H166605 6.790 3.724 0.922 -0.5751 -0.7069 -0.0646 +51666TIP3 H266606 6.923 3.717 0.994 0.4861 0.3447 -1.8482 +51667TIP3 OH266607 1.713 2.674 3.538 0.1341 -0.3659 0.4922 +51667TIP3 H166608 1.679 2.666 3.449 0.4964 2.0277 0.0660 +51667TIP3 H266609 1.808 2.679 3.526 0.2883 -1.3696 1.1691 +51668TIP3 OH266610 7.430 6.760 2.815 0.0390 -0.0561 0.1610 +51668TIP3 H166611 7.415 6.757 2.910 2.5910 -0.3680 0.6417 +51668TIP3 H266612 7.402 6.847 2.789 -0.8374 -0.0092 1.1594 +51669TIP3 OH266613 11.030 10.795 21.867 0.6115 -0.1377 -0.6124 +51669TIP3 H166614 11.047 10.703 21.848 0.4231 0.2138 -2.7269 +51669TIP3 H266615 10.937 10.807 21.846 0.4663 0.4060 0.2767 +51670TIP3 OH266616 0.641 4.588 23.508 0.6364 0.2631 -0.1699 +51670TIP3 H166617 0.660 4.672 23.465 -0.6410 -1.2461 -4.1646 +51670TIP3 H266618 0.727 4.555 23.534 1.7678 0.8662 -2.7604 +51671TIP3 OH266619 4.223 3.637 23.241 -0.3010 -0.7461 -0.1056 +51671TIP3 H166620 4.257 3.576 23.305 -2.7973 -0.1781 1.9534 +51671TIP3 H266621 4.171 3.583 23.181 0.3377 -1.0388 -0.3979 +51672TIP3 OH266622 10.638 7.709 21.379 0.0807 -0.1607 -0.0044 +51672TIP3 H166623 10.610 7.659 21.455 1.2656 0.7925 1.1047 +51672TIP3 H266624 10.683 7.785 21.415 -0.5248 1.0465 -1.6527 +51673TIP3 OH266625 5.396 1.450 0.037 0.1267 -0.4163 -0.2913 +51673TIP3 H166626 5.382 1.545 0.044 -1.5756 -0.6434 -0.1502 +51673TIP3 H266627 5.407 1.422 0.128 1.0513 -0.3133 -0.3630 +51674TIP3 OH266628 3.113 5.975 0.838 0.2777 -0.5540 -0.7832 +51674TIP3 H166629 3.060 5.896 0.851 -0.5270 0.0781 -0.1665 +51674TIP3 H266630 3.127 6.009 0.926 1.1966 -0.3673 -0.9936 +51675TIP3 OH266631 11.471 1.027 21.196 0.2495 0.3297 -0.4946 +51675TIP3 H166632 11.441 1.118 21.197 0.9253 0.6210 -2.6701 +51675TIP3 H266633 11.394 0.976 21.224 -0.0067 1.5486 1.1864 +51676TIP3 OH266634 10.876 1.332 22.905 1.1487 -0.3865 0.9093 +51676TIP3 H166635 10.789 1.362 22.877 1.1555 0.4500 1.7226 +51676TIP3 H266636 10.937 1.377 22.845 1.0306 -0.8962 0.4033 +51677TIP3 OH266637 1.108 11.309 23.316 0.3132 -0.7622 -0.3323 +51677TIP3 H166638 1.070 11.244 23.375 0.3430 0.1180 0.6962 +51677TIP3 H266639 1.034 11.365 23.290 0.6708 0.2690 0.7726 +51678TIP3 OH266640 4.768 3.295 22.382 0.1366 -0.1778 -0.1598 +51678TIP3 H166641 4.746 3.316 22.291 -0.1831 0.7016 0.1126 +51678TIP3 H266642 4.853 3.337 22.397 -0.0637 0.1446 0.1017 +51679TIP3 OH266643 4.178 3.011 19.143 0.2164 -0.9355 0.3369 +51679TIP3 H166644 4.105 3.004 19.081 2.2881 -0.0372 -2.4150 +51679TIP3 H266645 4.193 3.105 19.152 1.1330 -1.1090 0.7299 +51680TIP3 OH266646 3.616 8.910 21.176 -0.3364 0.0480 0.2500 +51680TIP3 H166647 3.696 8.927 21.225 0.3646 -0.8685 -0.5493 +51680TIP3 H266648 3.599 8.992 21.129 -0.4824 0.6066 1.2576 +51681TIP3 OH266649 2.487 9.746 2.412 -0.7138 -0.6340 0.0374 +51681TIP3 H166650 2.498 9.713 2.323 0.1304 1.6278 -0.7633 +51681TIP3 H266651 2.444 9.830 2.401 -1.2903 -0.6602 1.8487 +51682TIP3 OH266652 3.320 9.656 21.453 0.0544 -0.5716 0.4356 +51682TIP3 H166653 3.410 9.669 21.422 0.0583 -0.9934 0.2610 +51682TIP3 H266654 3.267 9.657 21.374 -0.0425 -0.7598 0.4965 +51683TIP3 OH266655 2.838 8.488 2.185 -0.4659 0.0179 -0.6868 +51683TIP3 H166656 2.816 8.446 2.102 1.3546 0.0870 -1.2373 +51683TIP3 H266657 2.757 8.533 2.211 -1.0814 -0.0324 -2.4006 +51684TIP3 OH266658 1.809 7.562 21.854 0.2317 0.1853 0.0669 +51684TIP3 H166659 1.854 7.597 21.931 -2.7889 -0.1816 2.1588 +51684TIP3 H266660 1.805 7.635 21.793 1.9713 0.7374 0.5590 +51685TIP3 OH266661 3.370 1.802 22.792 -0.0140 -0.0646 0.3861 +51685TIP3 H166662 3.367 1.773 22.883 -1.3063 1.0465 0.7335 +51685TIP3 H266663 3.294 1.858 22.782 -0.5065 -1.0024 -1.7008 +51686TIP3 OH266664 9.390 0.879 1.987 -0.4992 0.4275 -0.1475 +51686TIP3 H166665 9.478 0.859 2.019 0.0147 -1.5454 -2.4780 +51686TIP3 H266666 9.332 0.858 2.060 0.7777 -1.0913 0.4791 +51687TIP3 OH266667 7.728 10.274 3.354 0.6305 0.3387 -0.2333 +51687TIP3 H166668 7.640 10.311 3.352 -0.0768 -1.3056 -1.4495 +51687TIP3 H266669 7.786 10.350 3.349 -0.7288 1.3662 -1.1425 +51688TIP3 OH266670 10.162 1.607 20.879 0.1931 0.1040 0.6822 +51688TIP3 H166671 10.067 1.610 20.872 0.3155 0.0605 -1.5769 +51688TIP3 H266672 10.188 1.528 20.832 1.3196 -0.4124 2.0777 +51689TIP3 OH266673 8.342 11.420 1.918 -0.1170 -0.0363 0.2272 +51689TIP3 H166674 8.272 11.365 1.884 0.5032 -0.5320 -0.2857 +51689TIP3 H266675 8.305 11.462 1.995 -2.0507 2.1121 -1.7011 +51690TIP3 OH266676 5.509 10.864 0.305 -0.4198 -0.1079 0.0882 +51690TIP3 H166677 5.533 10.934 0.366 -0.8445 1.2459 -1.2415 +51690TIP3 H266678 5.536 10.783 0.349 1.8997 0.9988 0.8279 +51691TIP3 OH266679 7.959 7.565 2.339 0.3339 0.2781 0.1915 +51691TIP3 H166680 7.917 7.639 2.296 -2.1963 -0.4522 1.2214 +51691TIP3 H266681 7.930 7.488 2.289 -0.4830 -0.3413 1.5546 +51692TIP3 OH266682 1.382 11.413 21.327 -0.5894 -0.6570 0.2552 +51692TIP3 H166683 1.399 11.427 21.234 1.0289 1.1572 0.7534 +51692TIP3 H266684 1.413 11.324 21.343 1.2310 -0.2259 -0.5449 +51693TIP3 OH266685 9.297 0.691 1.260 0.7362 0.3989 0.0522 +51693TIP3 H166686 9.220 0.738 1.291 0.7653 0.6592 -0.2624 +51693TIP3 H266687 9.286 0.602 1.295 0.2968 0.4340 0.0199 +51694TIP3 OH266688 2.243 10.938 2.174 0.1569 0.1500 -0.3007 +51694TIP3 H166689 2.234 10.955 2.080 -2.0937 1.0440 0.0191 +51694TIP3 H266690 2.332 10.966 2.194 0.6381 0.0932 -2.1293 +51695TIP3 OH266691 0.536 6.359 23.070 0.1509 0.7738 0.5331 +51695TIP3 H166692 0.503 6.372 23.159 0.3590 0.2658 0.6865 +51695TIP3 H266693 0.558 6.447 23.040 -0.6225 1.0360 0.7071 +51696TIP3 OH266694 10.366 9.294 21.277 0.1389 -0.1556 -0.0133 +51696TIP3 H166695 10.454 9.302 21.314 -0.1923 1.8967 0.4695 +51696TIP3 H266696 10.374 9.224 21.212 1.6790 -1.1947 1.2122 +51697TIP3 OH266697 10.107 6.469 19.690 0.3728 -0.0536 -0.5921 +51697TIP3 H166698 10.020 6.469 19.651 -0.3654 -1.5552 0.9656 +51697TIP3 H266699 10.166 6.446 19.618 -0.8435 -1.9201 -1.0322 +51698TIP3 OH266700 3.528 6.058 21.200 0.5523 0.3286 -0.9683 +51698TIP3 H166701 3.448 6.046 21.148 -0.6934 0.2236 0.8820 +51698TIP3 H266702 3.497 6.069 21.290 2.6143 0.7108 -0.2469 +51699TIP3 OH266703 5.886 4.145 2.876 -0.2926 0.0222 0.0697 +51699TIP3 H166704 5.891 4.137 2.781 -2.6384 -1.4912 -0.0181 +51699TIP3 H266705 5.797 4.176 2.892 0.2720 0.8603 1.7622 +51700TIP3 OH266706 8.635 6.259 20.920 -0.3767 -0.0493 0.3024 +51700TIP3 H166707 8.563 6.197 20.907 -0.9732 0.2935 1.8248 +51700TIP3 H266708 8.595 6.336 20.959 0.8061 0.1695 1.1566 +51701TIP3 OH266709 6.912 10.686 3.129 0.2301 0.0380 -0.5080 +51701TIP3 H166710 6.931 10.727 3.045 1.6694 -1.8256 -1.1597 +51701TIP3 H266711 6.998 10.662 3.164 -0.0801 3.0450 2.7818 +51702TIP3 OH266712 10.792 1.877 0.537 -0.0981 -0.3334 -0.6281 +51702TIP3 H166713 10.789 1.968 0.564 -2.8976 -0.9297 1.5221 +51702TIP3 H266714 10.882 1.849 0.557 0.3951 1.5643 -0.0117 +51703TIP3 OH266715 4.644 1.433 1.780 -0.1607 -0.4049 0.0987 +51703TIP3 H166716 4.582 1.376 1.824 0.2203 0.6850 2.1733 +51703TIP3 H266717 4.728 1.414 1.822 0.1268 1.0173 0.2207 +51704TIP3 OH266718 6.564 9.004 3.050 0.3157 0.2438 -0.3400 +51704TIP3 H166719 6.601 9.061 3.118 0.8346 0.4878 -0.8230 +51704TIP3 H266720 6.539 9.065 2.980 -1.9619 0.2370 0.3603 +51705TIP3 OH266721 3.264 11.682 21.246 0.1654 -0.2638 0.3196 +51705TIP3 H166722 3.328 11.623 21.207 2.0506 0.9005 1.5300 +51705TIP3 H266723 3.276 11.672 21.341 -0.9949 0.4679 0.5724 +51706TIP3 OH266724 1.416 5.617 19.023 -0.0065 0.4886 -0.1122 +51706TIP3 H166725 1.444 5.549 18.962 2.0799 -0.3443 1.6459 +51706TIP3 H266726 1.471 5.693 19.001 0.4069 0.3397 0.3813 +51707TIP3 OH266727 4.100 0.803 20.027 -0.0396 0.0440 0.4364 +51707TIP3 H166728 4.116 0.897 20.025 0.3752 0.0820 2.9155 +51707TIP3 H266729 4.062 0.783 19.941 0.8034 2.2678 -0.5151 +51708TIP3 OH266730 9.678 4.856 20.767 0.0895 0.1245 -0.2309 +51708TIP3 H166731 9.630 4.926 20.811 -1.4636 -0.0990 -1.4685 +51708TIP3 H266732 9.734 4.819 20.835 -1.4549 0.4414 1.2891 +51709TIP3 OH266733 7.984 10.302 20.653 -0.0820 -0.3329 0.0670 +51709TIP3 H166734 8.058 10.361 20.668 0.9614 -1.1763 -1.4384 +51709TIP3 H266735 7.946 10.332 20.570 -1.1091 -0.2593 0.5453 +51710TIP3 OH266736 1.036 6.827 1.841 -0.2375 -0.5194 0.2538 +51710TIP3 H166737 1.100 6.770 1.798 -0.5188 -0.2152 -0.6058 +51710TIP3 H266738 0.986 6.865 1.768 1.9250 3.2969 0.5125 +51711TIP3 OH266739 8.983 2.415 20.929 0.5907 -0.1836 0.5060 +51711TIP3 H166740 9.048 2.477 20.965 1.3829 -2.3459 3.1290 +51711TIP3 H266741 8.899 2.450 20.959 1.0667 -0.5715 2.4503 +51712TIP3 OH266742 5.944 7.633 20.128 0.8032 0.4672 -0.2500 +51712TIP3 H166743 5.855 7.619 20.094 0.9774 0.4790 -0.7207 +51712TIP3 H266744 5.931 7.670 20.215 0.3360 2.1782 -1.0065 +51713TIP3 OH266745 2.299 9.278 20.267 0.3794 -0.3844 0.7383 +51713TIP3 H166746 2.243 9.280 20.190 1.7284 -0.2386 -0.2869 +51713TIP3 H266747 2.241 9.297 20.340 -0.7082 0.7839 -0.3874 +51714TIP3 OH266748 9.813 11.541 23.494 -0.1607 -0.4132 0.2364 +51714TIP3 H166749 9.826 11.632 23.467 -1.5389 -0.1345 0.4300 +51714TIP3 H266750 9.769 11.500 23.419 -0.1582 -0.7476 0.4173 +51715TIP3 OH266751 3.285 10.834 1.041 -0.7446 -0.3043 0.1759 +51715TIP3 H166752 3.359 10.799 1.091 -0.9285 -1.2104 -0.1569 +51715TIP3 H266753 3.228 10.874 1.106 -0.7344 -1.0175 0.6292 +51716TIP3 OH266754 5.340 5.277 21.637 0.4838 -0.1014 0.2996 +51716TIP3 H166755 5.380 5.364 21.640 1.9204 -0.7549 1.0108 +51716TIP3 H266756 5.248 5.293 21.617 0.7656 1.5645 0.2531 +51717TIP3 OH266757 5.215 4.562 3.756 0.7532 -0.1013 0.6006 +51717TIP3 H166758 5.214 4.481 3.807 1.1997 -0.4219 0.1016 +51717TIP3 H266759 5.145 4.550 3.692 1.7388 -0.7002 -0.3975 +51718TIP3 OH266760 6.039 9.916 0.989 0.3758 -0.0748 -0.1201 +51718TIP3 H166761 5.949 9.943 1.006 -0.3669 -2.3815 0.0231 +51718TIP3 H266762 6.062 9.961 0.907 -1.5200 -0.6807 -1.0570 +51719TIP3 OH266763 2.593 11.223 12.619 -0.6195 0.1130 0.5382 +51719TIP3 H166764 2.516 11.176 12.651 -1.8850 1.5551 -0.2565 +51719TIP3 H266765 2.617 11.281 12.692 -0.4039 -0.1940 0.7126 +51720TIP3 OH266766 0.378 6.271 23.293 -0.5629 -0.4746 -0.0016 +51720TIP3 H166767 0.424 6.320 23.360 -2.4155 2.1771 -0.5145 +51720TIP3 H266768 0.440 6.203 23.266 1.2732 0.1198 2.3690 +51721TIP3 OH266769 1.591 8.237 2.076 -0.0447 -0.2557 -0.0048 +51721TIP3 H166770 1.529 8.242 2.149 -1.2324 0.3694 -1.0286 +51721TIP3 H266771 1.641 8.319 2.080 1.8599 -1.4007 1.7443 +51722TIP3 OH266772 10.917 2.140 22.852 0.8060 0.3472 0.0328 +51722TIP3 H166773 10.866 2.162 22.930 1.5334 -1.7324 1.1814 +51722TIP3 H266774 11.007 2.132 22.883 1.2719 0.4118 -1.2315 +51723TIP3 OH266775 10.656 2.931 1.761 -0.1785 -0.3736 0.5503 +51723TIP3 H166776 10.605 2.922 1.841 -1.2984 -0.2355 -0.1241 +51723TIP3 H266777 10.645 2.846 1.717 -0.1428 -0.2046 0.2159 +51724TIP3 OH266778 7.295 3.266 23.214 0.0071 -0.1459 -0.0557 +51724TIP3 H166779 7.242 3.283 23.136 0.9330 -1.8559 -1.1367 +51724TIP3 H266780 7.385 3.283 23.186 0.3213 -0.4325 0.7450 +51725TIP3 OH266781 7.088 6.037 20.526 0.5580 -0.3032 0.5268 +51725TIP3 H166782 7.044 5.956 20.554 -0.3726 -0.2375 -0.6894 +51725TIP3 H266783 7.109 6.022 20.434 0.0757 0.9641 0.1894 +51726TIP3 OH266784 3.391 9.670 21.991 -0.1232 0.1340 0.5132 +51726TIP3 H166785 3.348 9.694 22.073 0.3174 -0.1815 0.8352 +51726TIP3 H266786 3.436 9.588 22.010 -1.7559 -1.0947 -0.6134 +51727TIP3 OH266787 0.652 0.666 0.739 0.2786 0.3219 0.1387 +51727TIP3 H166788 0.681 0.600 0.676 -0.7434 2.3009 -2.5935 +51727TIP3 H266789 0.557 0.672 0.727 0.0629 0.8956 1.7829 +51728TIP3 OH266790 1.947 3.786 20.056 0.0563 0.3691 -0.2466 +51728TIP3 H166791 1.863 3.828 20.040 -1.2491 -1.7377 0.5984 +51728TIP3 H266792 1.990 3.782 19.971 -1.6386 -0.3443 -1.1051 +51729TIP3 OH266793 4.750 4.013 1.879 0.3506 0.4703 -0.4198 +51729TIP3 H166794 4.714 3.950 1.817 -1.1014 -0.5214 1.3156 +51729TIP3 H266795 4.842 4.022 1.853 0.3409 -1.5598 -1.3916 +51730TIP3 OH266796 8.755 5.173 19.635 0.8482 -0.2587 0.3334 +51730TIP3 H166797 8.833 5.122 19.659 0.6508 -0.7095 0.0388 +51730TIP3 H266798 8.728 5.215 19.716 0.7988 -0.9299 0.6772 +51731TIP3 OH266799 0.976 10.521 21.176 0.1940 -0.4806 -0.0875 +51731TIP3 H166800 0.910 10.484 21.234 0.4644 -0.9506 -0.0731 +51731TIP3 H266801 0.970 10.469 21.096 -0.6617 0.6176 -0.7696 +51732TIP3 OH266802 7.149 10.202 0.633 -0.5245 0.2865 -0.3415 +51732TIP3 H166803 7.154 10.167 0.544 3.7307 -0.1323 -0.1536 +51732TIP3 H266804 7.230 10.252 0.644 -2.2907 2.9078 2.3696 +51733TIP3 OH266805 6.749 1.250 20.603 0.0648 0.7923 -0.1063 +51733TIP3 H166806 6.767 1.245 20.509 -0.3539 -0.2171 -0.1497 +51733TIP3 H266807 6.740 1.344 20.621 0.4329 1.0137 -1.0129 +51734TIP3 OH266808 7.838 3.203 20.798 0.4422 -0.0305 -0.0356 +51734TIP3 H166809 7.905 3.252 20.847 -1.6279 2.0382 0.9118 +51734TIP3 H266810 7.793 3.270 20.747 -1.0223 -1.3424 -0.5277 +51735TIP3 OH266811 3.090 1.982 0.057 -0.2323 0.0388 -0.1378 +51735TIP3 H166812 2.997 1.969 0.076 -0.1149 -0.4192 0.1250 +51735TIP3 H266813 3.097 2.075 0.036 -0.6528 0.1919 0.3848 +51736TIP3 OH266814 10.293 10.044 3.596 -0.4644 -0.7890 0.4431 +51736TIP3 H166815 10.258 10.046 3.507 0.4612 1.1354 0.0561 +51736TIP3 H266816 10.330 9.956 3.605 -0.9104 -1.1493 -0.9305 +51737TIP3 OH266817 11.537 6.083 3.692 -0.0544 -0.5873 -0.0963 +51737TIP3 H166818 11.603 6.014 3.698 -0.1554 -0.6717 0.0424 +51737TIP3 H266819 11.579 6.159 3.732 -0.5856 -1.0408 1.3782 +51738TIP3 OH266820 2.637 10.894 20.179 -0.8040 -0.0645 -0.1893 +51738TIP3 H166821 2.721 10.901 20.224 -2.5001 -0.1754 3.3322 +51738TIP3 H266822 2.605 10.806 20.200 -1.8654 0.0285 -1.2893 +51739TIP3 OH266823 9.756 1.282 0.147 0.2998 0.2065 0.1349 +51739TIP3 H166824 9.848 1.268 0.125 0.3736 -1.4641 1.3409 +51739TIP3 H266825 9.757 1.317 0.236 -0.2146 1.1738 -0.2203 +51740TIP3 OH266826 7.920 4.716 19.490 0.0005 0.4456 -0.4311 +51740TIP3 H166827 7.953 4.804 19.504 0.2629 0.3328 -0.3401 +51740TIP3 H266828 7.848 4.727 19.428 1.1520 0.5430 -1.8269 +51741TIP3 OH266829 3.683 2.062 1.312 0.8133 -0.4141 0.4391 +51741TIP3 H166830 3.635 2.128 1.362 -0.3381 -0.6425 -0.3288 +51741TIP3 H266831 3.737 2.113 1.251 -1.6844 -0.0718 -1.6887 +51742TIP3 OH266832 4.773 10.274 0.180 -0.4276 -0.3794 -0.5362 +51742TIP3 H166833 4.714 10.231 0.243 -1.2985 0.3515 -0.8390 +51742TIP3 H266834 4.736 10.252 0.094 -2.4202 2.9777 -0.6880 +51743TIP3 OH266835 4.371 3.801 22.216 -0.3913 -0.3443 0.2012 +51743TIP3 H166836 4.343 3.882 22.259 -0.8469 1.0466 -2.5253 +51743TIP3 H266837 4.462 3.818 22.190 -0.0642 -1.2317 0.7295 +51744TIP3 OH266838 0.431 2.447 23.040 -0.2291 -0.1705 0.3611 +51744TIP3 H166839 0.481 2.472 23.118 0.3477 -1.0757 0.2993 +51744TIP3 H266840 0.479 2.487 22.967 -0.1152 -0.2675 0.3819 +51745TIP3 OH266841 10.314 1.953 1.070 0.4771 0.1355 -0.8543 +51745TIP3 H166842 10.323 1.859 1.057 -3.9779 -1.0398 2.0752 +51745TIP3 H266843 10.272 1.985 0.991 -0.1020 -0.8671 -0.9676 +51746TIP3 OH266844 9.268 10.660 -0.001 -0.2257 0.5159 -0.4861 +51746TIP3 H166845 9.222 10.588 -0.046 1.4280 0.2437 -1.8571 +51746TIP3 H266846 9.315 10.617 0.070 1.6449 -0.0251 -1.9643 +51747TIP3 OH266847 6.047 8.217 20.287 -0.2250 -0.0926 0.3135 +51747TIP3 H166848 6.058 8.240 20.379 -1.4109 -0.3337 0.5266 +51747TIP3 H266849 6.044 8.121 20.286 -1.1116 -0.0691 0.1430 +51748TIP3 OH266850 9.693 6.228 0.457 0.4344 0.3767 -0.0665 +51748TIP3 H166851 9.629 6.296 0.477 0.4123 0.0668 0.9369 +51748TIP3 H266852 9.642 6.148 0.446 0.3035 0.7083 -2.5599 +51749TIP3 OH266853 8.692 5.933 21.361 -0.7437 -0.3094 -0.1565 +51749TIP3 H166854 8.739 6.005 21.405 -2.3290 0.3400 0.5453 +51749TIP3 H266855 8.706 5.857 21.419 -0.4853 -0.1482 -0.0028 +51750TIP3 OH266856 5.705 7.926 1.939 0.8614 -0.3756 0.3999 +51750TIP3 H166857 5.620 7.956 1.908 0.0866 -1.4269 1.3814 +51750TIP3 H266858 5.746 8.003 1.978 1.6995 0.8859 -2.6967 +51751TIP3 OH266859 2.817 11.427 21.600 0.3274 -0.5632 -0.6184 +51751TIP3 H166860 2.801 11.365 21.529 1.2822 1.1756 -2.4473 +51751TIP3 H266861 2.912 11.431 21.607 0.2790 0.6719 -0.5357 +51752TIP3 OH266862 7.968 9.548 2.437 0.0162 -0.0977 -0.5226 +51752TIP3 H166863 7.990 9.574 2.526 -1.1088 -0.7951 -0.0153 +51752TIP3 H266864 7.895 9.486 2.447 -2.1804 2.0230 -2.0649 +51753TIP3 OH266865 3.184 4.930 2.968 -0.5098 -0.2151 -0.9611 +51753TIP3 H166866 3.165 5.022 2.948 1.9315 0.0718 -2.3666 +51753TIP3 H266867 3.107 4.882 2.937 -1.2712 1.2411 -1.3906 +51754TIP3 OH266868 11.249 7.009 0.631 0.0426 0.7272 -0.0281 +51754TIP3 H166869 11.155 6.989 0.631 0.5280 -1.8097 0.3791 +51754TIP3 H266870 11.292 6.925 0.619 2.3124 1.7753 0.2110 +51755TIP3 OH266871 4.218 11.644 2.605 -0.2941 0.1461 -0.1851 +51755TIP3 H166872 4.304 11.685 2.621 -0.5545 0.2322 1.1528 +51755TIP3 H266873 4.236 11.550 2.609 0.0115 0.1367 -1.5539 +51756TIP3 OH266874 9.055 2.049 2.239 -0.6885 -0.4094 -0.2838 +51756TIP3 H166875 9.017 2.013 2.159 -1.7143 1.8750 -0.8982 +51756TIP3 H266876 9.000 2.125 2.260 1.7291 1.2440 0.5010 +51757TIP3 OH266877 7.016 7.941 21.048 -0.4568 0.4974 0.2269 +51757TIP3 H166878 6.934 7.954 21.001 -1.7809 1.1591 2.5476 +51757TIP3 H266879 7.001 7.865 21.104 0.1285 1.1832 1.3718 +51758TIP3 OH266880 0.440 11.589 0.244 -0.1398 0.3460 0.1374 +51758TIP3 H166881 0.362 11.631 0.207 -0.1355 0.1081 -0.1429 +51758TIP3 H266882 0.505 11.595 0.175 -0.0112 0.2416 0.2495 +51759TIP3 OH266883 8.725 4.426 21.506 -0.0387 -0.2518 -0.4393 +51759TIP3 H166884 8.797 4.402 21.565 -0.4306 0.0328 0.1723 +51759TIP3 H266885 8.695 4.343 21.470 -1.0611 -0.6947 1.2808 +51760TIP3 OH266886 2.294 10.273 1.583 -0.3092 0.1460 -0.3980 +51760TIP3 H166887 2.324 10.329 1.512 0.3078 0.0071 -0.2537 +51760TIP3 H266888 2.200 10.266 1.570 -0.4112 1.2976 -0.3590 +51761TIP3 OH266889 6.806 7.220 0.254 0.0599 -0.4444 0.0998 +51761TIP3 H166890 6.768 7.283 0.317 -1.7875 0.8480 -2.1442 +51761TIP3 H266891 6.748 7.144 0.259 -0.6208 0.0102 -0.6130 +51762TIP3 OH266892 7.090 5.212 4.502 -0.8849 0.0893 0.4582 +51762TIP3 H166893 7.085 5.258 4.586 -0.2606 -1.3816 1.3266 +51762TIP3 H266894 7.182 5.221 4.476 -0.5030 -1.5229 1.1609 +51763TIP3 OH266895 4.384 7.604 21.449 -0.0954 0.1390 0.2862 +51763TIP3 H166896 4.340 7.519 21.446 1.1657 -0.5434 0.1822 +51763TIP3 H266897 4.441 7.604 21.372 -1.6133 1.9915 -0.9284 +51764TIP3 OH266898 11.465 4.231 2.124 -0.4105 -0.9160 -0.0725 +51764TIP3 H166899 11.510 4.315 2.126 -1.1736 -0.3873 -2.4594 +51764TIP3 H266900 11.454 4.208 2.217 0.7122 1.0923 0.6203 +51765TIP3 OH266901 8.256 0.044 3.245 0.3565 -0.1850 0.6718 +51765TIP3 H166902 8.347 0.053 3.274 0.1234 0.0006 1.3786 +51765TIP3 H266903 8.261 0.037 3.150 0.8995 2.6256 0.4346 +51766TIP3 OH266904 8.182 4.265 0.238 0.2290 0.3663 0.5671 +51766TIP3 H166905 8.212 4.265 0.147 -1.2708 0.9872 0.0445 +51766TIP3 H266906 8.216 4.347 0.274 0.6759 0.2020 0.5297 +51767TIP3 OH266907 4.852 1.447 22.759 -0.3790 0.9239 0.4702 +51767TIP3 H166908 4.759 1.471 22.755 0.0708 2.7234 -0.5601 +51767TIP3 H266909 4.857 1.380 22.827 -2.3183 1.3419 1.0832 +51768TIP3 OH266910 6.990 7.253 22.609 0.0178 -0.0831 0.2774 +51768TIP3 H166911 6.956 7.173 22.648 -0.0688 0.1560 0.6917 +51768TIP3 H266912 6.913 7.309 22.600 0.0937 -0.0120 0.0659 +51769TIP3 OH266913 9.376 8.507 1.324 0.0181 -0.0295 1.0440 +51769TIP3 H166914 9.408 8.598 1.319 -0.1674 -0.0380 -0.7465 +51769TIP3 H266915 9.287 8.515 1.359 -0.3852 0.6026 -0.0613 +51770TIP3 OH266916 7.991 9.807 3.213 0.1197 0.4868 0.0477 +51770TIP3 H166917 7.945 9.861 3.149 0.9334 1.1050 -0.0436 +51770TIP3 H266918 8.069 9.858 3.235 0.4585 -0.2610 0.6320 +51771TIP3 OH266919 8.183 1.340 2.422 -0.3172 -0.5532 -0.0229 +51771TIP3 H166920 8.101 1.388 2.431 -0.8404 -1.3432 -0.4315 +51771TIP3 H266921 8.247 1.391 2.472 -0.5710 1.1854 -1.4170 +51772TIP3 OH266922 0.601 9.140 0.130 0.3789 -0.3275 0.3757 +51772TIP3 H166923 0.581 9.069 0.070 3.0914 0.4535 -1.6837 +51772TIP3 H266924 0.525 9.198 0.127 -0.2673 -1.2194 -0.9438 +51773TIP3 OH266925 8.061 4.550 20.453 0.1304 0.1244 0.5951 +51773TIP3 H166926 8.146 4.589 20.428 -1.6252 2.9385 -1.7114 +51773TIP3 H266927 8.048 4.480 20.389 0.1098 0.6619 -0.0047 +51774TIP3 OH266928 6.172 2.082 21.397 0.4436 -0.4254 0.2218 +51774TIP3 H166929 6.139 2.077 21.308 -3.7882 -0.1196 1.5381 +51774TIP3 H266930 6.100 2.049 21.451 2.8326 -0.7015 3.5441 +51775TIP3 OH266931 0.577 4.478 2.287 0.0889 0.2267 -0.3562 +51775TIP3 H166932 0.596 4.534 2.212 0.5792 0.7389 0.1411 +51775TIP3 H266933 0.650 4.492 2.347 -0.1749 -0.3570 0.1167 +51776TIP3 OH266934 5.994 10.845 3.042 -0.3220 0.0904 -0.1102 +51776TIP3 H166935 5.937 10.922 3.047 -0.9199 -0.4179 2.2157 +51776TIP3 H266936 6.081 10.878 3.065 -0.5932 0.0930 0.9703 +51777TIP3 OH266937 6.873 4.654 0.448 0.2495 -0.2949 0.5143 +51777TIP3 H166938 6.960 4.691 0.466 1.1282 -2.3705 0.9481 +51777TIP3 H266939 6.852 4.683 0.359 2.0513 -0.8167 -0.1369 +51778TIP3 OH266940 4.189 1.460 21.777 -0.0560 -0.0171 0.1011 +51778TIP3 H166941 4.261 1.491 21.832 -1.9646 1.8063 1.7662 +51778TIP3 H266942 4.186 1.366 21.792 1.9977 -0.1395 -0.0774 +51779TIP3 OH266943 0.789 5.888 21.778 -0.0644 0.1263 -0.0573 +51779TIP3 H166944 0.739 5.875 21.698 0.2696 0.6198 -0.3491 +51779TIP3 H266945 0.857 5.820 21.774 -1.2488 -1.1719 0.8027 +51780TIP3 OH266946 9.400 4.800 2.756 0.0178 0.0594 0.2541 +51780TIP3 H166947 9.375 4.710 2.778 0.3570 0.2411 1.4342 +51780TIP3 H266948 9.483 4.790 2.709 -0.8987 -0.3538 -1.3783 +51781TIP3 OH266949 5.012 6.192 23.324 -0.1457 0.2695 -0.1067 +51781TIP3 H166950 4.918 6.208 23.315 -0.5700 -2.1490 -0.6403 +51781TIP3 H266951 5.023 6.163 23.415 -0.4479 -2.1049 -0.7486 +51782TIP3 OH266952 3.351 2.610 2.888 -0.0075 -0.1577 0.0065 +51782TIP3 H166953 3.306 2.541 2.937 0.4220 -0.6348 -0.2714 +51782TIP3 H266954 3.427 2.568 2.849 -0.0729 0.3256 -0.6765 +51783TIP3 OH266955 10.640 3.943 3.549 -0.5456 -0.6019 0.2666 +51783TIP3 H166956 10.547 3.923 3.558 -0.5204 -1.7437 -1.5338 +51783TIP3 H266957 10.643 4.024 3.498 -0.5791 -2.1851 -2.3719 +51784TIP3 OH266958 7.407 4.194 22.084 0.1320 -0.0024 0.0690 +51784TIP3 H166959 7.488 4.186 22.034 0.5965 2.1351 0.3965 +51784TIP3 H266960 7.403 4.114 22.137 1.6065 -0.4926 -0.5183 +51785TIP3 OH266961 2.046 9.605 19.717 -0.5936 0.3116 0.1064 +51785TIP3 H166962 2.013 9.695 19.720 -2.4086 -0.3265 0.6725 +51785TIP3 H266963 2.018 9.567 19.800 -3.6271 -1.9891 -1.7721 +51786TIP3 OH266964 0.331 4.382 22.061 0.6215 -0.0090 0.2186 +51786TIP3 H166965 0.282 4.307 22.095 -0.1141 -0.3947 -1.5678 +51786TIP3 H266966 0.271 4.456 22.071 0.3223 -0.1620 -0.4039 +51787TIP3 OH266967 0.071 3.602 3.334 0.4131 0.5349 -0.1852 +51787TIP3 H166968 0.124 3.630 3.259 1.0277 1.1225 0.4467 +51787TIP3 H266969 0.134 3.594 3.405 0.2031 -2.0174 -0.1827 +51788TIP3 OH266970 4.837 0.018 0.779 -0.3762 0.3240 0.6378 +51788TIP3 H166971 4.844 -0.008 0.871 0.6942 -0.2710 0.4059 +51788TIP3 H266972 4.889 0.098 0.774 -0.5034 0.4019 0.5597 +51789TIP3 OH266973 7.895 5.872 0.593 0.2596 -0.0012 -0.0094 +51789TIP3 H166974 7.959 5.918 0.537 -1.3274 -0.5780 -2.4325 +51789TIP3 H266975 7.926 5.782 0.595 -0.2686 -0.2060 -0.8831 +51790TIP3 OH266976 0.339 0.462 1.443 -0.4654 -0.1036 -0.0196 +51790TIP3 H166977 0.354 0.557 1.450 0.5302 -0.2767 0.4650 +51790TIP3 H266978 0.337 0.445 1.349 4.0026 -0.1918 -0.3526 +51791TIP3 OH266979 0.163 2.208 20.880 -0.6184 0.4772 -0.3930 +51791TIP3 H166980 0.208 2.202 20.964 1.8322 -0.8112 -1.6507 +51791TIP3 H266981 0.081 2.160 20.892 0.6183 -1.5084 0.7744 +51792TIP3 OH266982 9.493 5.150 0.738 0.2637 0.7584 0.1643 +51792TIP3 H166983 9.408 5.188 0.756 -0.1904 -0.0241 -0.2422 +51792TIP3 H266984 9.516 5.103 0.819 -0.1916 0.0912 -0.0813 +51793TIP3 OH266985 8.675 5.874 22.819 -0.3492 0.0768 -0.0418 +51793TIP3 H166986 8.648 5.825 22.896 0.1898 0.3164 0.3005 +51793TIP3 H266987 8.732 5.943 22.853 1.4653 -0.9529 -0.8241 +51794TIP3 OH266988 5.044 7.601 20.518 -0.2932 -0.3919 1.0018 +51794TIP3 H166989 4.970 7.583 20.460 1.4935 -1.2514 -1.1550 +51794TIP3 H266990 5.042 7.696 20.531 -1.2709 -0.2944 0.2677 +51795TIP3 OH266991 2.456 4.142 23.010 -0.0863 0.3967 0.3246 +51795TIP3 H166992 2.397 4.098 23.072 -1.9420 0.3444 -1.3908 +51795TIP3 H266993 2.449 4.235 23.031 0.7117 0.2517 1.3273 +51796TIP3 OH266994 6.970 5.112 3.608 0.3167 -0.6736 0.2017 +51796TIP3 H166995 6.961 5.057 3.531 -0.6841 -2.4404 1.5190 +51796TIP3 H266996 7.023 5.061 3.669 0.1145 0.1873 1.1316 +51797TIP3 OH266997 6.625 9.129 1.352 -0.3626 -0.6764 0.0081 +51797TIP3 H166998 6.687 9.108 1.422 0.3751 1.2601 -0.0049 +51797TIP3 H266999 6.583 9.045 1.332 1.3026 -1.7997 0.9247 +51798TIP3 OH267000 10.602 3.144 23.163 0.2976 0.8538 0.1214 +51798TIP3 H167001 10.616 3.135 23.257 0.5758 -0.8549 -0.0629 +51798TIP3 H267002 10.605 3.055 23.129 2.2673 1.5680 -1.8155 +51799TIP3 OH267003 7.917 0.836 21.696 0.6397 0.1402 -0.5317 +51799TIP3 H167004 8.002 0.878 21.680 0.1041 1.3847 -0.1886 +51799TIP3 H267005 7.934 0.743 21.683 2.8278 -0.0397 2.4682 +51800TIP3 OH267006 4.253 9.718 21.263 -0.4896 0.2324 -0.0292 +51800TIP3 H167007 4.299 9.637 21.285 -2.2240 -0.8739 -0.2747 +51800TIP3 H267008 4.242 9.714 21.168 -0.4686 0.8442 -0.0611 +51801TIP3 OH267009 4.685 11.213 2.800 -0.2769 -0.1384 0.4978 +51801TIP3 H167010 4.745 11.183 2.868 0.0586 -1.3982 -0.3118 +51801TIP3 H267011 4.639 11.288 2.839 2.4735 1.5261 0.8122 +51802TIP3 OH267012 5.378 2.042 21.934 -0.3454 0.0764 -0.0093 +51802TIP3 H167013 5.426 2.017 22.012 1.0527 -2.0431 -1.4391 +51802TIP3 H267014 5.310 1.975 21.925 0.2980 -0.4432 -1.2400 +51803TIP3 OH267015 7.460 4.860 23.090 0.0739 0.3027 0.3162 +51803TIP3 H167016 7.513 4.837 23.167 -0.6101 -0.4732 0.5702 +51803TIP3 H267017 7.520 4.909 23.034 1.0741 -0.5869 0.5810 +51804TIP3 OH267018 5.774 3.052 0.405 -0.0937 0.1276 -0.3315 +51804TIP3 H167019 5.720 3.091 0.336 0.8872 -0.4505 -1.4613 +51804TIP3 H267020 5.714 3.041 0.479 -0.5307 3.3589 -0.0599 +51805TIP3 OH267021 3.450 1.073 23.562 -0.5326 0.3983 0.2665 +51805TIP3 H167022 3.412 1.007 23.620 -2.0833 1.5481 0.6250 +51805TIP3 H267023 3.407 1.059 23.478 0.0818 0.1561 -0.0185 +51806TIP3 OH267024 7.536 10.393 0.192 0.3969 0.1533 0.4915 +51806TIP3 H167025 7.530 10.482 0.158 2.2261 0.7041 1.4652 +51806TIP3 H267026 7.571 10.342 0.119 -2.1544 -0.1674 -0.5951 +51807TIP3 OH267027 0.144 1.244 4.384 -0.0014 0.6657 -0.4505 +51807TIP3 H167028 0.077 1.239 4.316 -0.9685 2.3898 0.3016 +51807TIP3 H267029 0.189 1.327 4.368 0.3689 0.6589 0.4524 +51808TIP3 OH267030 1.718 8.999 22.384 0.4175 -0.4402 0.2788 +51808TIP3 H167031 1.749 9.089 22.379 1.1672 -0.6177 1.4694 +51808TIP3 H267032 1.708 8.972 22.292 1.6147 0.3652 -0.1126 +51809TIP3 OH267033 6.967 0.830 21.704 0.1901 -0.2710 -0.1838 +51809TIP3 H167034 7.004 0.851 21.790 -2.1146 -1.6918 1.2744 +51809TIP3 H267035 7.038 0.789 21.656 1.7201 1.1339 0.7737 +51810TIP3 OH267036 4.453 8.254 22.129 0.0119 -0.0854 0.6148 +51810TIP3 H167037 4.497 8.336 22.105 -3.3551 1.8215 0.2253 +51810TIP3 H267038 4.447 8.257 22.225 -1.3049 0.9366 0.5411 +51811TIP3 OH267039 10.219 7.187 2.666 -0.0933 -0.2731 0.4362 +51811TIP3 H167040 10.159 7.116 2.691 1.0435 -1.8688 -1.1533 +51811TIP3 H267041 10.281 7.192 2.739 0.8875 -2.2202 -0.1840 +51812TIP3 OH267042 6.102 9.626 1.885 0.1020 0.4340 0.3639 +51812TIP3 H167043 6.110 9.585 1.971 -0.5697 0.0578 0.2606 +51812TIP3 H267044 6.187 9.612 1.843 0.2993 0.2680 0.8158 +51813TIP3 OH267045 6.486 2.097 22.790 0.1865 0.1948 0.2276 +51813TIP3 H167046 6.535 2.129 22.866 -0.8511 1.1239 0.5319 +51813TIP3 H267047 6.394 2.107 22.815 -0.2020 1.5435 -1.5456 +51814TIP3 OH267048 5.361 1.642 2.511 0.1723 0.3969 0.2020 +51814TIP3 H167049 5.418 1.565 2.504 -0.6516 -0.0562 -2.3145 +51814TIP3 H267050 5.315 1.629 2.594 0.0889 -1.8298 -0.1297 +51815TIP3 OH267051 9.195 2.987 23.327 -0.1407 0.4472 0.0900 +51815TIP3 H167052 9.210 3.072 23.369 0.2477 0.2590 0.3438 +51815TIP3 H267053 9.100 2.977 23.326 -0.1544 0.2446 1.3843 +51816TIP3 OH267054 5.921 5.721 0.553 0.1840 0.9043 0.6372 +51816TIP3 H167055 5.938 5.652 0.617 -1.2245 -0.4135 -0.3026 +51816TIP3 H267056 5.840 5.763 0.584 0.8674 1.9576 1.0369 +51817TIP3 OH267057 6.752 6.131 0.488 0.1579 -0.4007 -0.1132 +51817TIP3 H167058 6.691 6.065 0.454 -1.3553 1.3471 -1.0073 +51817TIP3 H267059 6.805 6.156 0.412 1.0341 -0.8943 0.3264 +51818TIP3 OH267060 4.650 8.477 19.625 -0.3159 -0.4104 0.7541 +51818TIP3 H167061 4.689 8.562 19.645 -2.1447 0.2479 1.8114 +51818TIP3 H267062 4.628 8.481 19.532 1.7281 -0.6849 0.2097 +51819TIP3 OH267063 2.983 8.619 3.281 0.2638 -0.5747 0.4713 +51819TIP3 H167064 3.018 8.529 3.282 2.1389 0.1146 1.1931 +51819TIP3 H267065 3.053 8.672 3.320 -0.7760 1.2251 -0.0269 +51820TIP3 OH267066 6.347 3.944 4.023 0.0987 0.0481 -0.2825 +51820TIP3 H167067 6.431 3.987 4.037 -0.6803 2.5297 -2.3623 +51820TIP3 H267068 6.290 3.982 4.090 0.1668 -0.1849 -0.0908 +51821TIP3 OH267069 5.995 11.429 20.472 0.5371 -0.4044 0.0007 +51821TIP3 H167070 6.015 11.448 20.380 -1.5788 2.5941 0.0443 +51821TIP3 H267071 6.031 11.503 20.521 -2.4083 0.5129 0.9893 +51822TIP3 OH267072 9.113 7.277 22.346 -1.2443 0.1852 -0.9336 +51822TIP3 H167073 9.150 7.247 22.263 -1.2168 -1.1985 -0.4362 +51822TIP3 H267074 9.179 7.338 22.380 0.8791 -2.4761 0.1088 +51823TIP3 OH267075 2.576 4.274 22.433 0.3019 -0.0366 -0.4247 +51823TIP3 H167076 2.509 4.284 22.365 0.5683 0.8333 -0.5662 +51823TIP3 H267077 2.651 4.235 22.387 0.0613 -0.5925 -0.3593 +51824TIP3 OH267078 11.041 1.068 2.105 0.2263 0.1190 0.5531 +51824TIP3 H167079 11.045 1.113 2.189 -0.9286 1.1945 0.0802 +51824TIP3 H267080 11.025 0.976 2.126 0.0034 0.3698 1.4997 +51825TIP3 OH267081 7.929 9.665 23.108 0.4726 -0.2677 0.4696 +51825TIP3 H167082 7.941 9.738 23.169 0.5188 -1.2651 1.6801 +51825TIP3 H267083 7.843 9.630 23.130 -0.1356 0.2127 -1.0021 +51826TIP3 OH267084 5.976 4.778 1.752 0.7327 0.0508 -0.1193 +51826TIP3 H167085 5.909 4.842 1.777 0.0654 -0.6265 -0.1674 +51826TIP3 H267086 5.956 4.757 1.661 0.5549 -0.7055 0.0863 +51827TIP3 OH267087 4.383 8.050 22.348 0.7343 -0.1957 -0.0075 +51827TIP3 H167088 4.302 8.039 22.398 0.3920 0.5360 -0.3840 +51827TIP3 H267089 4.354 8.061 22.258 1.0683 2.4420 0.1347 +51828TIP3 OH267090 6.253 0.691 2.408 -0.8210 0.3314 0.3405 +51828TIP3 H167091 6.257 0.787 2.408 -1.8570 0.4382 -1.4992 +51828TIP3 H267092 6.329 0.664 2.357 -1.3533 0.2834 -0.4530 +51829TIP3 OH267093 0.464 10.823 0.719 0.3762 -0.1956 0.5851 +51829TIP3 H167094 0.433 10.913 0.711 0.4074 -0.3494 -1.7032 +51829TIP3 H267095 0.558 10.831 0.738 1.0825 0.3464 -2.6373 +51830TIP3 OH267096 0.468 11.443 3.721 -0.0799 0.0311 -0.1951 +51830TIP3 H167097 0.478 11.359 3.766 -1.9467 0.1323 0.5149 +51830TIP3 H267098 0.558 11.473 3.706 0.6619 -0.5169 2.5307 +51831TIP3 OH267099 11.432 5.357 1.494 -0.0813 0.4282 0.3937 +51831TIP3 H167100 11.405 5.289 1.555 -0.3556 -0.2792 -0.4959 +51831TIP3 H267101 11.349 5.395 1.463 0.0623 0.9803 0.6724 +51832TIP3 OH267102 7.453 2.805 22.693 0.4943 0.8171 0.1610 +51832TIP3 H167103 7.521 2.744 22.721 -2.6338 -2.4419 1.5315 +51832TIP3 H267104 7.464 2.882 22.749 3.0855 0.5529 0.1381 +51833TIP3 OH267105 10.190 3.896 3.507 -0.4519 0.0125 -0.2407 +51833TIP3 H167106 10.200 3.804 3.534 -0.1375 0.3068 0.6645 +51833TIP3 H267107 10.134 3.934 3.574 0.2981 0.7484 -0.0238 +51834TIP3 OH267108 8.560 11.117 22.891 -0.2454 0.4563 -0.6054 +51834TIP3 H167109 8.540 11.046 22.951 0.6838 0.8998 0.2436 +51834TIP3 H267110 8.587 11.073 22.810 -1.0753 -0.1412 -0.5701 +51835TIP3 OH267111 2.573 2.148 21.918 -0.6434 0.0746 -0.2233 +51835TIP3 H167112 2.638 2.078 21.931 0.4487 0.9480 -0.8026 +51835TIP3 H267113 2.547 2.172 22.007 1.5156 1.2140 0.1634 +51836TIP3 OH267114 6.570 8.377 2.126 -0.1554 0.3726 -0.3573 +51836TIP3 H167115 6.477 8.355 2.136 0.3469 -0.8634 2.7920 +51836TIP3 H267116 6.577 8.465 2.164 0.1186 -0.0360 0.5658 +51837TIP3 OH267117 4.151 7.606 4.362 -0.0978 -0.4972 -0.2509 +51837TIP3 H167118 4.099 7.663 4.305 0.0700 0.8319 0.8789 +51837TIP3 H267119 4.238 7.647 4.364 0.0069 -0.7470 0.6335 +51838TIP3 OH267120 6.471 5.296 23.574 0.1664 0.3507 -0.0551 +51838TIP3 H167121 6.510 5.212 23.598 -1.2802 -0.3091 0.0795 +51838TIP3 H267122 6.524 5.327 23.501 1.1732 -0.3105 0.3709 +51839TIP3 OH267123 2.899 8.080 21.482 0.1456 0.0057 -0.1036 +51839TIP3 H167124 2.941 8.015 21.538 0.2924 0.4213 0.2703 +51839TIP3 H267125 2.846 8.133 21.542 -1.3136 -0.8192 -0.6229 +51840TIP3 OH267126 8.830 7.875 22.214 0.0951 -0.4731 0.8199 +51840TIP3 H167127 8.840 7.844 22.124 -0.9162 -2.5945 1.3846 +51840TIP3 H267128 8.836 7.971 22.207 -3.2448 -0.2693 -2.0334 +51841TIP3 OH267129 0.516 2.769 3.826 -0.2508 0.5834 -0.1169 +51841TIP3 H167130 0.506 2.857 3.789 -0.0876 0.6966 0.1089 +51841TIP3 H267131 0.563 2.782 3.908 -0.4583 0.3134 0.0478 +51842TIP3 OH267132 1.279 9.765 20.889 -0.5462 -0.1517 0.1871 +51842TIP3 H167133 1.202 9.727 20.847 0.0572 0.2174 -1.3058 +51842TIP3 H267134 1.342 9.775 20.818 1.8430 -2.7301 1.7348 +51843TIP3 OH267135 6.338 1.642 0.970 0.2063 -0.4265 0.4285 +51843TIP3 H167136 6.406 1.691 1.017 -1.3314 0.9198 1.3709 +51843TIP3 H267137 6.307 1.577 1.034 0.8683 -1.3357 -0.1470 +51844TIP3 OH267138 6.333 8.403 1.301 0.2085 0.3807 -0.9660 +51844TIP3 H167139 6.361 8.311 1.299 -2.8056 -0.7064 0.7308 +51844TIP3 H267140 6.270 8.409 1.229 0.4423 1.1599 -1.1067 +51845TIP3 OH267141 10.995 5.296 22.355 -0.2819 0.1431 0.1987 +51845TIP3 H167142 11.022 5.377 22.312 -0.0840 1.2058 2.1906 +51845TIP3 H267143 10.899 5.297 22.348 -0.2189 -0.1102 -0.8690 +51846TIP3 OH267144 0.976 3.919 0.080 0.2500 -0.2883 -0.0638 +51846TIP3 H167145 1.048 3.976 0.107 1.1517 -1.6565 0.4849 +51846TIP3 H267146 0.947 3.876 0.160 -2.4617 1.5571 0.1086 +51847TIP3 OH267147 5.863 6.820 20.547 0.3650 0.1970 0.0223 +51847TIP3 H167148 5.928 6.885 20.572 0.9085 0.0056 -0.8470 +51847TIP3 H267149 5.909 6.736 20.555 0.3306 0.0818 -0.8879 +51848TIP3 OH267150 8.501 3.790 22.419 -0.2886 -0.5572 0.2476 +51848TIP3 H167151 8.490 3.861 22.482 2.2847 0.7847 -0.6850 +51848TIP3 H267152 8.539 3.718 22.470 -1.1380 -0.6053 0.8261 +51849TIP3 OH267153 11.137 4.078 3.403 0.2452 0.0417 -0.8500 +51849TIP3 H167154 11.135 3.987 3.431 2.1161 -0.6533 -2.6832 +51849TIP3 H267155 11.104 4.128 3.477 1.1900 -1.9477 0.9913 +51850TIP3 OH267156 1.967 10.419 1.370 -0.0316 0.3266 0.1786 +51850TIP3 H167157 1.963 10.387 1.280 0.8085 1.3400 -0.2349 +51850TIP3 H267158 1.881 10.458 1.386 -0.4755 -0.6142 0.1190 +51851TIP3 OH267159 4.804 5.262 23.007 -0.1106 0.2505 -0.2137 +51851TIP3 H167160 4.865 5.334 22.994 -0.3518 0.5884 0.4928 +51851TIP3 H267161 4.853 5.198 23.058 -0.0571 0.1273 -0.4191 +51852TIP3 OH267162 1.209 0.202 22.361 -0.0493 0.1873 -0.3421 +51852TIP3 H167163 1.246 0.205 22.273 2.3803 1.4875 0.6247 +51852TIP3 H267164 1.273 0.151 22.412 -1.9399 -1.4814 0.5094 +51853TIP3 OH267165 7.467 4.680 21.254 0.5706 -0.4268 -0.4226 +51853TIP3 H167166 7.557 4.649 21.267 0.3978 -0.7218 0.0878 +51853TIP3 H267167 7.414 4.619 21.305 0.2385 0.9069 0.8655 +51854TIP3 OH267168 9.331 2.765 1.462 -0.1808 -0.2390 0.0446 +51854TIP3 H167169 9.413 2.808 1.486 -0.1318 -0.9039 1.1300 +51854TIP3 H267170 9.298 2.730 1.544 -1.7594 0.3399 -0.3173 +51855TIP3 OH267171 8.684 3.678 21.513 0.0023 0.1158 -0.3431 +51855TIP3 H167172 8.657 3.608 21.453 0.5025 1.0566 -1.6896 +51855TIP3 H267173 8.604 3.697 21.564 -0.8638 0.3041 -1.7184 +51856TIP3 OH267174 9.035 9.753 20.971 -0.5282 0.4252 0.4117 +51856TIP3 H167175 9.103 9.753 21.038 0.1653 0.6920 -0.2756 +51856TIP3 H267176 8.961 9.797 21.012 -1.1054 -1.8394 1.9423 +51857TIP3 OH267177 7.767 9.510 1.753 -0.7549 -0.3174 0.0515 +51857TIP3 H167178 7.692 9.458 1.783 0.4906 -1.1274 2.0042 +51857TIP3 H267179 7.761 9.591 1.803 -0.3942 -0.3409 0.1346 +51858TIP3 OH267180 11.164 6.208 0.215 -0.5466 0.2822 -0.2019 +51858TIP3 H167181 11.135 6.267 0.284 -1.3148 -0.5525 0.2159 +51858TIP3 H267182 11.132 6.122 0.242 3.1474 -0.9680 0.7882 +51859TIP3 OH267183 1.978 7.183 20.792 -0.4919 0.2849 -0.7057 +51859TIP3 H167184 2.007 7.105 20.840 0.0415 0.7848 -0.1885 +51859TIP3 H267185 2.039 7.251 20.819 -1.2253 0.9955 -0.8085 +51860TIP3 OH267186 9.670 9.370 23.350 -0.0790 -0.1220 0.9623 +51860TIP3 H167187 9.667 9.425 23.429 -2.1513 -0.5217 1.2053 +51860TIP3 H267188 9.717 9.424 23.286 -0.9818 1.4463 1.5679 +51861TIP3 OH267189 6.034 6.468 20.876 0.5527 0.7102 0.5603 +51861TIP3 H167190 6.028 6.504 20.787 0.7625 0.3286 0.3899 +51861TIP3 H267191 5.946 6.436 20.895 0.7489 -0.1225 0.0939 +51862TIP3 OH267192 2.612 2.349 1.898 -0.1248 0.1252 -0.6571 +51862TIP3 H167193 2.558 2.425 1.918 -0.9058 -0.3264 -0.9787 +51862TIP3 H267194 2.681 2.382 1.841 0.8987 1.0205 1.0293 +51863TIP3 OH267195 3.520 2.093 1.935 0.1178 0.6124 -0.0748 +51863TIP3 H167196 3.534 2.001 1.959 0.3884 0.3726 -1.1276 +51863TIP3 H267197 3.425 2.101 1.930 0.0884 -0.2375 -2.2014 +51864TIP3 OH267198 7.887 8.770 22.667 -0.2177 -1.2230 -0.4387 +51864TIP3 H167199 7.793 8.756 22.672 -0.3285 -0.6668 -0.8896 +51864TIP3 H267200 7.907 8.766 22.574 -0.3476 2.0056 -0.7033 +51865TIP3 OH267201 10.760 10.238 21.869 0.0924 -0.4750 0.6381 +51865TIP3 H167202 10.734 10.183 21.943 -1.3660 0.8431 1.1404 +51865TIP3 H267203 10.689 10.300 21.858 0.2765 -0.5928 -1.8795 +51866TIP3 OH267204 6.298 2.430 1.725 0.7537 0.8420 0.3911 +51866TIP3 H167205 6.206 2.458 1.730 0.7475 0.6711 1.3499 +51866TIP3 H267206 6.303 2.352 1.780 0.8687 -0.8587 -1.8906 +51867TIP3 OH267207 7.808 1.374 0.237 0.0754 0.3844 -0.5818 +51867TIP3 H167208 7.771 1.362 0.324 -0.9162 3.1428 -0.5076 +51867TIP3 H267209 7.765 1.309 0.182 1.2117 -1.8600 1.0301 +51868TIP3 OH267210 4.989 3.680 2.508 0.7752 0.0844 -0.2017 +51868TIP3 H167211 4.914 3.735 2.487 1.3594 1.0987 0.3278 +51868TIP3 H267212 4.950 3.597 2.538 -0.1147 0.3808 -0.5087 +51869TIP3 OH267213 3.790 3.213 20.074 0.1219 0.4027 -0.0506 +51869TIP3 H167214 3.870 3.266 20.076 0.8986 -0.7177 -0.4625 +51869TIP3 H267215 3.724 3.270 20.035 0.7459 1.3067 0.1838 +51870TIP3 OH267216 6.990 6.892 20.348 -0.3771 -0.0615 0.0591 +51870TIP3 H167217 7.071 6.927 20.385 -0.3668 -1.0039 0.9844 +51870TIP3 H267218 7.016 6.810 20.305 -0.4983 0.6936 -1.5435 +51871TIP3 OH267219 2.784 7.132 23.251 0.3115 0.5743 -0.3882 +51871TIP3 H167220 2.857 7.148 23.311 0.4616 -0.1334 -0.3692 +51871TIP3 H267221 2.817 7.067 23.189 -0.3202 0.1820 -0.3314 +51872TIP3 OH267222 2.277 9.387 1.233 -0.0850 -0.0357 0.2424 +51872TIP3 H167223 2.324 9.369 1.151 -0.2677 -0.8441 0.3135 +51872TIP3 H267224 2.197 9.432 1.204 1.7426 3.5992 0.2575 +51873TIP3 OH267225 11.463 2.105 1.576 -0.2405 0.1140 -0.1140 +51873TIP3 H167226 11.501 2.188 1.547 0.3456 0.4292 1.4256 +51873TIP3 H267227 11.531 2.039 1.557 -0.4148 0.1040 -0.6911 +51874TIP3 OH267228 7.655 10.582 22.184 0.3492 0.5750 -0.2122 +51874TIP3 H167229 7.738 10.535 22.182 0.3424 0.4904 0.8279 +51874TIP3 H267230 7.588 10.515 22.172 0.3191 0.2147 1.6694 +51875TIP3 OH267231 11.629 6.274 22.407 -0.2364 0.7096 -0.0151 +51875TIP3 H167232 11.656 6.365 22.392 -0.4766 0.8733 0.5362 +51875TIP3 H267233 11.707 6.223 22.385 0.2578 1.1267 0.7432 +51876TIP3 OH267234 4.767 10.565 2.297 -0.5444 -0.0943 0.0211 +51876TIP3 H167235 4.777 10.475 2.266 -0.4573 0.7061 -2.4702 +51876TIP3 H267236 4.820 10.618 2.238 -0.7348 1.6536 1.3132 +51877TIP3 OH267237 0.341 5.446 20.889 0.4977 0.6032 0.0382 +51877TIP3 H167238 0.382 5.377 20.943 0.1311 1.5899 1.6435 +51877TIP3 H267239 0.320 5.402 20.807 0.7041 -1.0920 0.8399 +51878TIP3 OH267240 8.486 10.080 2.442 -0.3197 0.2874 0.3112 +51878TIP3 H167241 8.429 10.136 2.389 -0.3841 0.3508 0.4461 +51878TIP3 H267242 8.426 10.027 2.494 -0.2701 -0.4684 -0.3892 +51879TIP3 OH267243 5.416 11.020 20.959 0.5050 -0.5787 0.4902 +51879TIP3 H167244 5.350 11.021 21.029 -1.4979 -0.2112 -1.2720 +51879TIP3 H267245 5.416 10.930 20.928 2.3344 -1.0506 1.7355 +51880TIP3 OH267246 11.610 1.896 2.755 0.2285 0.1338 0.1038 +51880TIP3 H167247 11.685 1.953 2.770 0.0488 0.2766 0.4669 +51880TIP3 H267248 11.536 1.956 2.743 -0.2360 -0.0170 1.9203 +51881TIP3 OH267249 6.324 0.067 19.802 0.3969 -0.0916 -0.2723 +51881TIP3 H167250 6.387 -0.004 19.811 1.4688 0.7273 -0.9484 +51881TIP3 H267251 6.347 0.129 19.872 1.4252 0.9564 -1.4782 +51882TIP3 OH267252 3.511 0.359 2.959 0.2922 -0.3092 -0.2567 +51882TIP3 H167253 3.561 0.354 3.041 1.8578 -0.4919 -1.1786 +51882TIP3 H267254 3.459 0.279 2.958 1.5892 -1.1953 -0.2262 +51883TIP3 OH267255 1.505 2.314 22.840 -0.0726 0.0268 -0.2175 +51883TIP3 H167256 1.464 2.349 22.919 -4.3333 -0.3842 -2.0005 +51883TIP3 H267257 1.531 2.225 22.865 -3.7022 -1.0684 0.2730 +51884TIP3 OH267258 4.083 10.458 20.611 -0.4548 0.3970 0.1949 +51884TIP3 H167259 4.004 10.486 20.564 0.7849 4.4021 0.1173 +51884TIP3 H267260 4.120 10.389 20.556 -1.6067 1.5122 -2.1407 +51885TIP3 OH267261 3.433 7.395 22.299 -0.2497 -0.0375 0.9235 +51885TIP3 H167262 3.338 7.399 22.295 -0.2363 -0.4971 0.0221 +51885TIP3 H267263 3.458 7.474 22.347 -1.0412 0.4985 0.4795 +51886TIP3 OH267264 5.876 8.087 21.814 0.6361 0.5754 -0.1049 +51886TIP3 H167265 5.783 8.109 21.806 1.0307 1.9920 -1.2887 +51886TIP3 H267266 5.881 8.037 21.895 -1.0472 1.1508 0.4160 +51887TIP3 OH267267 8.940 11.333 23.000 0.2379 -0.2540 -0.1653 +51887TIP3 H167268 8.961 11.248 23.038 1.3162 0.9463 2.1543 +51887TIP3 H267269 9.023 11.381 23.002 -0.2952 0.8014 -1.6318 +51888TIP3 OH267270 4.776 4.578 22.492 -0.1156 0.4574 -0.7180 +51888TIP3 H167271 4.809 4.616 22.411 0.2262 -0.8106 -1.2050 +51888TIP3 H267272 4.706 4.637 22.520 -1.1984 0.1943 -2.6997 +51889TIP3 OH267273 9.970 0.507 20.310 0.1025 -0.6038 0.0185 +51889TIP3 H167274 9.935 0.571 20.373 -0.7483 3.2923 -3.9416 +51889TIP3 H267275 9.893 0.455 20.285 0.0638 -0.9409 0.7943 +51890TIP3 OH267276 0.235 9.811 1.705 0.0233 0.1100 -0.1970 +51890TIP3 H167277 0.247 9.721 1.676 -2.6649 -1.1423 2.1563 +51890TIP3 H267278 0.286 9.863 1.643 1.0431 -2.9244 -2.1057 +51891TIP3 OH267279 0.557 1.518 0.529 -0.3174 -0.9287 -0.1361 +51891TIP3 H167280 0.636 1.473 0.499 0.4078 0.4490 -0.4061 +51891TIP3 H267281 0.516 1.551 0.450 -0.7878 -1.0471 0.0568 +51892TIP3 OH267282 6.865 7.068 22.852 -0.0295 -0.7910 -0.2367 +51892TIP3 H167283 6.810 6.990 22.850 1.2577 -1.7520 0.4014 +51892TIP3 H267284 6.810 7.135 22.893 -0.9194 -1.5370 -0.1770 +51893TIP3 OH267285 7.344 7.364 22.248 -0.4252 -0.2883 -0.3863 +51893TIP3 H167286 7.358 7.449 22.290 -1.2435 0.0043 -0.7059 +51893TIP3 H267287 7.274 7.324 22.298 0.1880 -0.9321 -0.0214 +51894TIP3 OH267288 1.929 9.893 0.047 -0.3037 -0.1181 0.3888 +51894TIP3 H167289 1.933 9.835 -0.029 1.8027 -0.6876 0.8640 +51894TIP3 H267290 1.836 9.896 0.070 -0.8306 -0.8766 -1.4761 +51895TIP3 OH267291 2.421 1.851 0.715 -0.0909 0.2396 -0.0327 +51895TIP3 H167292 2.469 1.924 0.678 -0.2184 1.2973 1.7775 +51895TIP3 H267293 2.480 1.814 0.781 -1.0371 0.4347 0.9552 +51896TIP3 OH267294 1.493 9.946 0.998 -0.2134 -0.8516 0.4239 +51896TIP3 H167295 1.450 9.906 0.923 -0.2604 0.8310 -0.4975 +51896TIP3 H267296 1.422 9.990 1.045 0.0404 -0.6417 0.6105 +51897TIP3 OH267297 10.718 6.587 0.144 0.4999 -0.2350 0.6026 +51897TIP3 H167298 10.779 6.661 0.137 0.8966 -0.4060 2.0021 +51897TIP3 H267299 10.706 6.575 0.238 -2.2338 0.2188 0.3775 +51898TIP3 OH267300 2.018 7.933 20.776 -0.4422 -0.5048 0.6883 +51898TIP3 H167301 1.972 7.926 20.860 0.1769 -1.2928 0.9771 +51898TIP3 H267302 1.997 8.021 20.745 -1.4606 -0.5476 1.2062 +51899TIP3 OH267303 3.803 8.390 19.845 0.0450 -0.6129 0.2235 +51899TIP3 H167304 3.814 8.298 19.821 2.1508 0.0753 -1.8718 +51899TIP3 H267305 3.891 8.427 19.840 -1.0520 2.0712 -1.6901 +51900TIP3 OH267306 0.983 5.486 1.235 -0.2260 -0.4272 0.0888 +51900TIP3 H167307 0.960 5.579 1.224 -0.0166 -0.4710 -0.7822 +51900TIP3 H267308 1.056 5.472 1.175 1.7336 -0.4594 2.3533 +51901TIP3 OH267309 3.618 6.181 1.750 0.5122 -0.0646 -0.2023 +51901TIP3 H167310 3.583 6.267 1.726 -0.4179 -0.0782 0.9473 +51901TIP3 H267311 3.710 6.184 1.725 0.5687 1.3787 0.0802 +51902TIP3 OH267312 4.115 9.373 0.170 0.2151 0.6863 -0.0750 +51902TIP3 H167313 4.202 9.403 0.196 1.3348 -1.6749 -0.8444 +51902TIP3 H267314 4.123 9.278 0.162 -2.2298 0.4749 -0.9831 +51903TIP3 OH267315 5.850 1.191 0.278 -0.5412 0.0470 -0.1057 +51903TIP3 H167316 5.906 1.141 0.338 -1.6484 1.3790 2.1602 +51903TIP3 H267317 5.822 1.127 0.212 1.8604 -1.1448 -0.0866 +51904TIP3 OH267318 9.497 3.813 0.202 0.2498 -0.2880 0.4935 +51904TIP3 H167319 9.425 3.760 0.167 -1.1933 1.6399 0.4018 +51904TIP3 H267320 9.484 3.900 0.164 2.5026 0.2054 0.6867 +51905TIP3 OH267321 6.158 8.506 21.441 0.6937 0.4816 -0.2631 +51905TIP3 H167322 6.098 8.434 21.420 -0.7866 1.2476 1.1052 +51905TIP3 H267323 6.245 8.470 21.425 0.1394 -2.2767 2.0694 +51906TIP3 OH267324 1.183 7.507 21.703 -0.2004 0.0102 0.5108 +51906TIP3 H167325 1.159 7.559 21.780 -0.0927 1.5382 -0.4366 +51906TIP3 H267326 1.255 7.451 21.733 -1.8956 -1.3786 2.1945 +51907TIP3 OH267327 7.860 10.221 4.044 0.0779 -0.1678 0.5940 +51907TIP3 H167328 7.840 10.307 4.082 -0.4310 -0.6512 1.4665 +51907TIP3 H267329 7.952 10.207 4.065 0.3643 0.4766 -0.1962 +51908TIP3 OH267330 11.186 10.672 1.229 -0.4081 -0.1345 -0.4046 +51908TIP3 H167331 11.204 10.578 1.238 -0.6447 -0.0511 1.4340 +51908TIP3 H267332 11.264 10.707 1.185 -1.1554 -1.4325 -2.9426 +51909TIP3 OH267333 0.067 2.708 2.011 -0.0531 0.1614 0.5368 +51909TIP3 H167334 0.145 2.658 1.987 -0.8203 -0.4082 -0.9323 +51909TIP3 H267335 -0.005 2.645 2.003 -0.8585 1.1008 0.2097 +51910TIP3 OH267336 1.572 6.515 2.834 0.1022 -0.3815 -0.2913 +51910TIP3 H167337 1.505 6.447 2.831 -0.4137 0.0998 0.2492 +51910TIP3 H267338 1.540 6.583 2.775 -0.1210 0.0599 0.3338 +51911TIP3 OH267339 1.642 9.816 20.094 0.4030 0.1050 -0.0968 +51911TIP3 H167340 1.730 9.850 20.114 0.0949 1.0246 -0.2425 +51911TIP3 H267341 1.638 9.813 19.999 -0.9395 3.5868 -0.2986 +51912TIP3 OH267342 3.665 5.504 2.623 -0.3912 -0.1580 -0.1219 +51912TIP3 H167343 3.660 5.588 2.670 0.3724 -0.6571 0.8751 +51912TIP3 H267344 3.679 5.530 2.532 -0.8465 0.8131 0.0641 +51913TIP3 OH267345 4.156 11.014 2.906 0.1971 0.0214 -0.3936 +51913TIP3 H167346 4.083 10.980 2.855 -1.1889 -0.2923 1.6879 +51913TIP3 H267347 4.178 11.097 2.865 -0.6204 -0.3782 -1.6901 +51914TIP3 OH267348 5.472 7.305 22.020 -0.1011 -0.0636 -0.1410 +51914TIP3 H167349 5.417 7.282 22.095 0.2918 -0.1474 0.1239 +51914TIP3 H267350 5.439 7.249 21.949 -0.9479 0.5334 -0.2350 +51915TIP3 OH267351 9.672 0.675 19.901 0.2467 0.1979 -0.2322 +51915TIP3 H167352 9.701 0.704 19.988 -0.4613 0.1239 0.0379 +51915TIP3 H267353 9.735 0.714 19.841 1.5435 -0.8272 0.3959 +51916TIP3 OH267354 0.624 0.594 4.296 -0.6297 -0.2055 0.0677 +51916TIP3 H167355 0.577 0.569 4.216 1.5986 -2.8065 -0.5718 +51916TIP3 H267356 0.700 0.643 4.265 -0.0412 -0.7505 0.6289 +51917TIP3 OH267357 11.315 10.602 2.257 -0.5828 -0.2997 0.1381 +51917TIP3 H167358 11.282 10.571 2.342 0.1925 -5.4997 -1.0762 +51917TIP3 H267359 11.240 10.594 2.198 -0.3929 0.5419 -0.2311 +51918TIP3 OH267360 3.768 2.172 23.063 -0.2163 0.3825 0.2501 +51918TIP3 H167361 3.751 2.086 23.026 0.5047 0.8640 -1.2991 +51918TIP3 H267362 3.805 2.222 22.990 1.2119 1.4085 1.6188 +51919TIP3 OH267363 11.219 1.826 23.094 -0.5872 -0.1259 0.6530 +51919TIP3 H167364 11.171 1.744 23.082 0.5885 -1.0834 2.0209 +51919TIP3 H267365 11.209 1.846 23.187 0.8544 0.1267 0.7801 +51920TIP3 OH267366 7.336 2.217 21.964 0.3901 0.4401 0.0569 +51920TIP3 H167367 7.293 2.146 22.010 -0.5456 0.0240 -1.3890 +51920TIP3 H267368 7.406 2.175 21.915 0.1955 0.5897 -0.3576 +51921TIP3 OH267369 4.904 6.071 21.788 0.3656 -0.1677 0.1715 +51921TIP3 H167370 4.985 6.120 21.798 0.7248 -0.3050 -1.7182 +51921TIP3 H267371 4.929 5.995 21.735 -0.7977 -0.7950 0.4877 +51922TIP3 OH267372 7.536 6.403 23.356 0.2212 0.0521 -0.0232 +51922TIP3 H167373 7.582 6.419 23.273 -0.1133 -2.4432 -0.7670 +51922TIP3 H267374 7.603 6.413 23.423 1.1136 -0.3457 -0.8291 +51923TIP3 OH267375 11.046 5.270 1.509 0.0707 -0.0893 -0.1969 +51923TIP3 H167376 10.996 5.240 1.433 2.4299 -0.7525 -1.5728 +51923TIP3 H267377 11.077 5.357 1.484 0.6700 -0.2179 0.0762 +51924TIP3 OH267378 5.783 1.303 22.556 -0.1542 -0.3230 -0.1526 +51924TIP3 H167379 5.843 1.366 22.516 1.4072 -0.2857 2.0456 +51924TIP3 H267380 5.828 1.219 22.551 0.5188 -0.1715 2.1901 +51925TIP3 OH267381 10.548 0.175 1.641 0.5300 -0.3417 -0.1127 +51925TIP3 H167382 10.499 0.121 1.703 -2.6677 0.3229 -1.8304 +51925TIP3 H267383 10.532 0.265 1.669 2.8463 -0.0875 0.6299 +51926TIP3 OH267384 10.780 4.721 21.857 0.2341 0.8780 -0.6304 +51926TIP3 H167385 10.715 4.652 21.841 0.5144 0.5401 -0.3404 +51926TIP3 H267386 10.839 4.716 21.781 0.0457 1.0411 -0.7880 +51927TIP3 OH267387 9.072 6.877 3.283 0.9887 0.1706 -0.1470 +51927TIP3 H167388 9.014 6.952 3.296 0.6627 0.1645 -1.4435 +51927TIP3 H267389 9.028 6.823 3.218 1.0520 -1.3565 1.0363 +51928TIP3 OH267390 6.690 7.262 22.973 -0.1635 -0.6785 -0.8265 +51928TIP3 H167391 6.733 7.347 22.963 -1.1525 -0.1416 -0.6520 +51928TIP3 H267392 6.622 7.261 22.905 -1.8361 -0.2360 0.7642 +51929TIP3 OH267393 7.589 2.389 3.054 -0.1216 -0.1382 0.0467 +51929TIP3 H167394 7.570 2.385 2.961 0.3970 0.3711 -0.0873 +51929TIP3 H267395 7.603 2.482 3.072 0.5278 -0.3113 0.4774 +51930TIP3 OH267396 4.498 8.250 19.393 -0.5597 -0.0396 -0.2987 +51930TIP3 H167397 4.534 8.167 19.361 -0.4593 -0.4689 0.8653 +51930TIP3 H267398 4.565 8.315 19.372 0.8045 -0.7741 1.5321 +51931TIP3 OH267399 7.264 2.151 19.708 -0.3489 -0.3825 0.3435 +51931TIP3 H167400 7.238 2.101 19.630 1.7391 0.2214 -0.8235 +51931TIP3 H267401 7.246 2.242 19.685 0.7732 -0.1518 0.3356 +51932TIP3 OH267402 9.955 2.856 21.778 0.4776 0.3983 -0.6048 +51932TIP3 H167403 9.924 2.939 21.742 -0.1836 -0.3975 -1.9632 +51932TIP3 H267404 9.985 2.807 21.702 2.0088 -0.1581 0.3091 +51933TIP3 OH267405 2.623 3.671 21.914 -0.1860 0.6312 0.4107 +51933TIP3 H167406 2.636 3.602 21.849 1.4724 0.1810 1.1658 +51933TIP3 H267407 2.707 3.717 21.918 -0.5875 1.3222 1.4678 +51934TIP3 OH267408 6.283 9.686 21.920 0.1351 0.6315 0.2071 +51934TIP3 H167409 6.331 9.651 21.845 -1.7825 1.2140 -1.3693 +51934TIP3 H267410 6.351 9.707 21.984 1.9495 1.0681 -1.7438 +51935TIP3 OH267411 5.096 3.302 3.378 0.0847 -0.2428 -0.0323 +51935TIP3 H167412 5.028 3.296 3.445 -0.4034 -0.2943 -0.5303 +51935TIP3 H267413 5.176 3.321 3.427 -0.3230 0.0194 0.5394 +51936TIP3 OH267414 4.079 2.001 0.281 0.4387 0.7577 -0.5884 +51936TIP3 H167415 4.166 2.016 0.318 0.1717 2.0135 -0.4297 +51936TIP3 H267416 4.025 2.072 0.316 -0.3538 0.7193 -1.6645 +51937TIP3 OH267417 4.755 8.832 21.295 -0.5776 -0.6058 -0.2864 +51937TIP3 H167418 4.712 8.882 21.226 0.6391 -0.3927 -0.9164 +51937TIP3 H267419 4.797 8.897 21.351 -1.6878 -0.7681 0.7830 +51938TIP3 OH267420 2.585 4.028 3.066 -0.0123 -0.3584 0.0723 +51938TIP3 H167421 2.616 3.942 3.039 -0.0879 -0.5810 0.6958 +51938TIP3 H267422 2.662 4.085 3.060 0.5509 -0.9167 1.6601 +51939TIP3 OH267423 11.062 8.259 3.468 0.0456 -0.3232 0.1276 +51939TIP3 H167424 11.066 8.166 3.489 1.1412 -0.4555 -0.5771 +51939TIP3 H267425 11.119 8.301 3.532 0.0790 -0.2228 0.0340 +51940TIP3 OH267426 9.704 0.635 23.224 0.2244 0.3687 0.1050 +51940TIP3 H167427 9.789 0.666 23.255 -0.7290 2.2963 1.0051 +51940TIP3 H267428 9.641 0.695 23.265 -1.4963 -0.3840 -1.3145 +51941TIP3 OH267429 7.938 6.582 23.181 0.0484 -0.2151 0.3270 +51941TIP3 H167430 7.889 6.504 23.154 -1.6080 0.3893 1.3724 +51941TIP3 H267431 7.874 6.653 23.176 1.4472 1.0565 -0.3398 +51942TIP3 OH267432 3.030 7.204 20.337 -0.2134 0.4763 0.1543 +51942TIP3 H167433 2.959 7.196 20.274 1.1730 -0.6467 -1.3670 +51942TIP3 H267434 3.031 7.119 20.382 -0.9554 1.1376 1.4682 +51943TIP3 OH267435 2.572 2.622 3.070 0.9155 0.3545 -0.6428 +51943TIP3 H167436 2.648 2.680 3.068 1.0779 0.1294 -1.4378 +51943TIP3 H267437 2.539 2.628 3.160 1.7348 0.6320 -0.3512 +51944TIP3 OH267438 8.631 1.956 20.549 -0.2559 0.0181 -0.3825 +51944TIP3 H167439 8.666 1.995 20.470 -0.6085 -0.2532 -0.6816 +51944TIP3 H267440 8.621 2.029 20.610 0.1237 0.2100 -0.5508 +51945TIP3 OH267441 10.474 0.263 3.402 -0.1580 -0.7536 -0.2583 +51945TIP3 H167442 10.551 0.290 3.352 -0.1828 -0.6143 -0.2232 +51945TIP3 H267443 10.466 0.328 3.472 -0.8989 -0.1776 -0.8579 +51946TIP3 OH267444 3.576 1.783 21.272 0.8489 -0.4136 0.2285 +51946TIP3 H167445 3.630 1.722 21.221 1.1143 0.2257 -0.2604 +51946TIP3 H267446 3.631 1.807 21.347 0.7730 -0.7141 0.3812 +51947TIP3 OH267447 7.348 7.463 19.973 -0.0166 -0.0281 -0.2602 +51947TIP3 H167448 7.261 7.443 19.939 0.2138 -0.1405 -0.7917 +51947TIP3 H267449 7.398 7.491 19.897 -0.3541 2.8228 0.4543 +51948TIP3 OH267450 11.382 11.317 1.153 0.0818 -0.2870 -0.0732 +51948TIP3 H167451 11.334 11.353 1.078 1.7788 0.0604 -1.0459 +51948TIP3 H267452 11.474 11.336 1.134 0.5459 0.4671 2.4352 +51949TIP3 OH267453 2.319 7.610 0.646 -0.0864 0.8993 0.1820 +51949TIP3 H167454 2.369 7.682 0.683 0.4387 -0.3009 1.8888 +51949TIP3 H267455 2.228 7.639 0.650 -0.0220 0.9363 2.2008 +51950TIP3 OH267456 6.895 6.820 2.923 -0.1471 -0.0721 0.0375 +51950TIP3 H167457 6.981 6.845 2.956 0.8152 -0.4896 -2.0347 +51950TIP3 H267458 6.880 6.733 2.958 1.1463 -0.7771 -1.0487 +51951TIP3 OH267459 3.506 4.158 19.573 0.6823 0.1348 -0.0993 +51951TIP3 H167460 3.494 4.208 19.492 0.1518 -0.3805 -0.3480 +51951TIP3 H267461 3.418 4.129 19.596 0.9250 -0.3150 0.2769 +51952TIP3 OH267462 5.027 7.332 20.866 -0.0068 0.6997 -0.4585 +51952TIP3 H167463 4.984 7.390 20.929 0.9751 -0.8620 1.7568 +51952TIP3 H267464 5.119 7.332 20.891 0.0993 -1.4473 -0.6611 +51953TIP3 OH267465 7.254 3.412 0.769 0.1065 0.2462 0.2067 +51953TIP3 H167466 7.231 3.376 0.854 -0.1065 -0.2459 -0.0549 +51953TIP3 H267467 7.232 3.343 0.706 -4.6996 2.3814 -0.8601 +51954TIP3 OH267468 1.918 9.385 21.466 0.6069 -0.8515 -0.5028 +51954TIP3 H167469 2.001 9.424 21.494 0.1338 -0.8363 0.9684 +51954TIP3 H267470 1.851 9.437 21.509 -0.1671 -1.1544 -1.3080 +51955TIP3 OH267471 3.736 4.420 23.288 -0.1426 -0.3315 0.5944 +51955TIP3 H167472 3.665 4.398 23.348 -0.4674 0.2317 0.4158 +51955TIP3 H267473 3.782 4.493 23.329 1.0857 -1.4317 1.2945 +51956TIP3 OH267474 2.114 2.355 21.117 1.0402 -0.2085 -0.2691 +51956TIP3 H167475 2.085 2.269 21.149 0.6246 0.1381 0.3246 +51956TIP3 H267476 2.164 2.336 21.038 1.6126 -1.0607 0.2800 +51957TIP3 OH267477 3.422 7.568 2.407 0.1694 0.0941 0.5306 +51957TIP3 H167478 3.488 7.531 2.348 0.1285 -0.2897 0.7193 +51957TIP3 H267479 3.460 7.651 2.435 -0.1324 0.6358 -0.6015 +51958TIP3 OH267480 7.805 11.083 22.332 -0.8026 -0.6211 -0.9816 +51958TIP3 H167481 7.804 11.003 22.280 0.3234 0.0870 -2.1267 +51958TIP3 H267482 7.744 11.141 22.287 -0.7440 -0.4236 -0.8081 +51959TIP3 OH267483 3.239 4.674 1.262 -0.0370 0.0173 0.4661 +51959TIP3 H167484 3.217 4.593 1.215 -1.0996 -0.3435 1.5164 +51959TIP3 H267485 3.304 4.717 1.207 1.7496 -2.2948 0.5951 +51960TIP3 OH267486 6.629 10.959 22.946 0.6211 -0.2089 -0.2524 +51960TIP3 H167487 6.653 10.905 23.021 2.2626 1.0527 0.1999 +51960TIP3 H267488 6.576 11.030 22.982 0.0727 -0.4661 -0.5438 +51961TIP3 OH267489 9.628 3.267 2.451 0.0974 0.4383 0.3058 +51961TIP3 H167490 9.640 3.178 2.484 0.5616 -0.0208 -1.0068 +51961TIP3 H267491 9.701 3.317 2.489 1.0515 -0.2477 -0.5472 +51962TIP3 OH267492 1.926 2.863 2.302 -0.7297 -0.0451 -0.2376 +51962TIP3 H167493 1.847 2.831 2.258 -0.4936 0.1266 -0.8023 +51962TIP3 H267494 1.956 2.789 2.355 0.3392 -1.1349 -2.2486 +51963TIP3 OH267495 9.137 3.883 21.295 0.6622 -0.4955 -0.5251 +51963TIP3 H167496 9.119 3.907 21.386 2.1489 1.0588 -0.5751 +51963TIP3 H267497 9.081 3.807 21.278 0.5340 -0.9909 1.7594 +51964TIP3 OH267498 1.924 7.023 21.820 -0.2188 -0.1413 0.1384 +51964TIP3 H167499 1.853 7.018 21.757 -0.4614 0.2385 0.3792 +51964TIP3 H267500 1.882 7.011 21.905 -0.0394 0.3844 0.3041 +51965TIP3 OH267501 10.099 2.029 20.419 0.1190 -0.1321 -0.4954 +51965TIP3 H167502 10.113 2.025 20.325 -0.0531 -1.1846 -0.4922 +51965TIP3 H267503 10.107 2.122 20.441 1.7871 -0.0514 -1.2872 +51966TIP3 OH267504 8.809 0.534 0.546 -0.5217 -0.0917 0.6232 +51966TIP3 H167505 8.770 0.459 0.591 0.8627 -1.1389 0.1687 +51966TIP3 H267506 8.900 0.535 0.577 -0.0802 0.3773 -0.6276 +51967TIP3 OH267507 2.871 8.497 21.307 0.0323 -0.6891 0.0275 +51967TIP3 H167508 2.897 8.571 21.252 1.7074 -0.7951 0.6073 +51967TIP3 H267509 2.953 8.451 21.324 -1.0097 -2.9105 -0.6192 +51968TIP3 OH267510 0.856 5.332 21.182 -0.0210 -0.2897 0.1895 +51968TIP3 H167511 0.854 5.268 21.253 -0.2690 -0.9727 -0.4212 +51968TIP3 H267512 0.767 5.334 21.148 0.3416 -0.8277 -0.8418 +51969TIP3 OH267513 10.056 9.291 2.623 0.1345 -0.1033 0.1157 +51969TIP3 H167514 10.119 9.226 2.652 0.5088 0.4796 0.6492 +51969TIP3 H267515 10.099 9.335 2.550 -0.6498 -1.3067 -1.1162 +51970TIP3 OH267516 5.599 3.379 0.255 0.5631 -0.0437 -0.6314 +51970TIP3 H167517 5.534 3.355 0.188 2.3170 -1.7027 -1.8378 +51970TIP3 H267518 5.620 3.470 0.236 0.2645 -0.1797 -1.7122 +51971TIP3 OH267519 4.951 11.279 1.049 -0.3861 0.3362 0.4212 +51971TIP3 H167520 4.964 11.237 0.964 1.9201 0.8634 0.4458 +51971TIP3 H267521 4.867 11.325 1.040 -0.2252 0.3460 -1.5692 +51972TIP3 OH267522 7.255 0.278 22.528 -1.0226 0.1371 -0.5832 +51972TIP3 H167523 7.268 0.263 22.435 -2.2121 -0.1079 -0.7245 +51972TIP3 H267524 7.189 0.347 22.533 -0.5270 0.5768 0.0822 +51973TIP3 OH267525 6.260 4.162 0.063 -0.1643 0.6165 0.0806 +51973TIP3 H167526 6.219 4.082 0.031 1.4640 -0.8924 1.5462 +51973TIP3 H267527 6.187 4.223 0.076 -1.3717 -0.3755 -1.6655 +51974TIP3 OH267528 7.759 9.666 21.778 0.7137 0.4731 0.1276 +51974TIP3 H167529 7.854 9.653 21.781 0.7848 1.0605 1.1077 +51974TIP3 H267530 7.723 9.581 21.801 1.0974 0.9221 2.7728 +51975TIP3 OH267531 7.440 4.788 22.507 -0.1442 0.0175 0.2538 +51975TIP3 H167532 7.473 4.853 22.445 -0.4406 0.9403 1.0425 +51975TIP3 H267533 7.496 4.712 22.493 -0.1886 0.2073 -1.1257 +51976TIP3 OH267534 10.251 8.633 22.677 -0.1094 0.1455 0.6441 +51976TIP3 H167535 10.283 8.595 22.595 1.3553 0.0173 1.2515 +51976TIP3 H267536 10.159 8.607 22.681 0.3214 -1.6006 0.0432 +51977TIP3 OH267537 0.408 1.463 1.110 0.0358 0.0683 -0.4475 +51977TIP3 H167538 0.502 1.480 1.111 0.3827 -1.5796 -1.4384 +51977TIP3 H267539 0.397 1.383 1.162 -0.8153 0.2317 -0.3656 +51978TIP3 OH267540 0.553 9.636 21.962 0.3661 -0.2388 0.0046 +51978TIP3 H167541 0.461 9.629 21.988 0.3700 0.9359 0.4165 +51978TIP3 H267542 0.601 9.625 22.044 0.5176 0.4456 0.0174 +51979TIP3 OH267543 6.717 8.628 22.346 -0.1958 -0.1186 -0.0927 +51979TIP3 H167544 6.752 8.714 22.370 1.7316 -1.0043 0.4360 +51979TIP3 H267545 6.633 8.623 22.391 -0.2588 1.4058 0.0092 +51980TIP3 OH267546 5.073 1.898 3.007 0.1282 0.3490 -0.3295 +51980TIP3 H167547 5.107 1.940 2.929 0.2372 0.0937 -0.4205 +51980TIP3 H267548 5.075 1.966 3.074 -1.3809 1.0019 -0.9159 +51981TIP3 OH267549 3.642 0.908 2.710 -0.2158 -0.0228 -0.8055 +51981TIP3 H167550 3.616 0.986 2.662 -2.4405 0.9930 1.7653 +51981TIP3 H267551 3.563 0.854 2.713 0.3440 -0.8207 0.1820 +51982TIP3 OH267552 9.666 4.370 22.609 0.0204 0.0056 -0.1844 +51982TIP3 H167553 9.733 4.417 22.560 0.3233 -0.1252 0.1002 +51982TIP3 H267554 9.649 4.426 22.685 0.3784 -0.3334 0.1536 +51983TIP3 OH267555 10.225 9.904 0.353 -0.3882 -0.1877 -0.3628 +51983TIP3 H167556 10.282 9.846 0.303 -0.7356 -0.7503 -0.1192 +51983TIP3 H267557 10.229 9.871 0.443 -1.8462 -0.8608 -0.5069 +51984TIP3 OH267558 4.029 11.546 22.208 0.3132 -0.2281 -0.5822 +51984TIP3 H167559 3.971 11.495 22.265 -0.1925 0.1184 -0.7761 +51984TIP3 H267560 4.058 11.484 22.142 2.3568 -1.1194 1.0440 +51985TIP3 OH267561 0.454 3.863 2.163 0.3434 0.2186 0.3097 +51985TIP3 H167562 0.505 3.941 2.182 1.2643 -0.0993 -0.7571 +51985TIP3 H267563 0.412 3.883 2.079 0.4813 -0.3745 0.0975 +51986TIP3 OH267564 4.005 2.624 0.671 0.0463 0.4238 -0.3583 +51986TIP3 H167565 3.972 2.681 0.602 -0.2285 0.9012 0.1625 +51986TIP3 H267566 4.068 2.679 0.718 -0.1664 0.2709 0.1010 +51987TIP3 OH267567 9.922 9.891 4.161 0.3485 -0.0401 -0.5817 +51987TIP3 H167568 9.970 9.941 4.226 -1.0423 -0.1261 0.5715 +51987TIP3 H267569 9.983 9.879 4.089 1.7447 0.5654 0.4658 +51988TIP3 OH267570 6.050 6.954 22.724 0.2003 -0.0910 -0.4593 +51988TIP3 H167571 6.030 6.967 22.631 -1.2859 -1.4045 -0.3838 +51988TIP3 H267572 6.013 6.868 22.744 0.0412 0.3787 1.4778 +51989TIP3 OH267573 2.807 1.869 20.971 0.0217 -0.3120 -0.5575 +51989TIP3 H167574 2.848 1.936 20.916 1.6838 -1.6310 -0.9763 +51989TIP3 H267575 2.769 1.918 21.043 0.4277 1.1728 -1.3112 +51990TIP3 OH267576 9.369 6.192 22.307 -0.1019 -0.1683 -0.1525 +51990TIP3 H167577 9.307 6.264 22.294 1.3258 0.9641 -1.0759 +51990TIP3 H267578 9.455 6.232 22.289 0.9224 -1.6107 1.3431 +51991TIP3 OH267579 3.683 5.449 22.763 0.4503 0.0257 0.2098 +51991TIP3 H167580 3.710 5.468 22.853 0.0971 -2.5140 0.9056 +51991TIP3 H267581 3.738 5.507 22.709 0.2634 2.0150 2.0195 +51992TIP3 OH267582 8.465 8.228 22.602 0.4356 1.0326 -0.2138 +51992TIP3 H167583 8.465 8.141 22.643 -0.5907 -0.2064 -2.6271 +51992TIP3 H267584 8.553 8.238 22.566 -0.2073 -0.2634 -2.2660 +51993TIP3 OH267585 0.094 3.396 3.076 0.5751 0.4256 -0.2660 +51993TIP3 H167586 0.145 3.420 2.999 1.1078 1.9517 0.4982 +51993TIP3 H267587 0.073 3.480 3.117 -3.6651 0.0213 -1.1743 +51994TIP3 OH267588 6.402 6.229 4.986 0.1026 0.0588 0.2295 +51994TIP3 H167589 6.382 6.140 4.956 0.0536 0.0053 0.4199 +51994TIP3 H267590 6.442 6.271 4.910 -0.6345 0.1377 -0.1256 +51995TIP3 OH267591 7.933 0.786 1.430 0.7039 -0.2388 -0.0274 +51995TIP3 H167592 7.949 0.866 1.381 0.6432 2.2391 3.6149 +51995TIP3 H267593 7.840 0.766 1.414 0.4576 0.9950 -0.1960 +51996TIP3 OH267594 9.612 0.275 20.510 -0.6323 -0.5021 0.2417 +51996TIP3 H167595 9.672 0.301 20.580 0.6894 1.8750 -1.6060 +51996TIP3 H267596 9.652 0.196 20.472 -0.0980 -0.4571 0.6931 +51997TIP3 OH267597 0.595 4.854 19.055 -0.1738 -0.1884 0.7838 +51997TIP3 H167598 0.620 4.883 19.143 -0.9441 0.0197 0.9388 +51997TIP3 H267599 0.501 4.870 19.050 -0.1995 -0.5290 0.0443 +51998TIP3 OH267600 10.220 10.760 1.113 -0.2862 -0.6129 0.2337 +51998TIP3 H167601 10.154 10.785 1.049 -1.3813 -1.1889 1.1023 +51998TIP3 H267602 10.295 10.816 1.094 -0.7481 -0.4608 -1.2479 +51999TIP3 OH267603 5.805 6.729 1.135 0.3142 0.7662 -0.1306 +51999TIP3 H167604 5.731 6.785 1.113 1.7513 2.1849 -1.6851 +51999TIP3 H267605 5.766 6.653 1.178 -1.8959 2.0257 0.2374 +52000TIP3 OH267606 1.507 10.734 22.924 -0.4768 0.2186 0.2463 +52000TIP3 H167607 1.533 10.815 22.880 0.8527 -0.1063 0.4005 +52000TIP3 H267608 1.516 10.753 23.017 0.3788 -0.2668 0.2718 +52001TIP3 OH267609 0.813 2.092 1.031 0.6150 0.4686 0.3233 +52001TIP3 H167610 0.730 2.079 0.987 0.6860 -2.0880 0.7794 +52001TIP3 H267611 0.793 2.078 1.124 1.5010 0.0193 0.4584 +52002TIP3 OH267612 4.134 6.235 1.754 -0.6010 0.2595 -0.2622 +52002TIP3 H167613 4.048 6.249 1.793 -0.6463 -0.2205 -0.1839 +52002TIP3 H267614 4.190 6.301 1.795 -0.8261 0.2715 0.0304 +52003TIP3 OH267615 2.847 8.345 3.332 -1.1586 -0.3114 0.0860 +52003TIP3 H167616 2.815 8.356 3.422 -1.0152 -1.6507 0.3191 +52003TIP3 H267617 2.941 8.359 3.338 -1.4092 1.9713 -0.3097 +52004TIP3 OH267618 5.335 11.335 1.833 0.2224 -0.0460 -0.3040 +52004TIP3 H167619 5.294 11.393 1.897 -0.5212 -1.3104 0.4108 +52004TIP3 H267620 5.343 11.251 1.879 3.7617 0.1132 -0.3432 +52005TIP3 OH267621 11.338 1.410 22.705 0.2459 0.0733 0.5281 +52005TIP3 H167622 11.369 1.335 22.653 -1.0896 -0.9481 1.1467 +52005TIP3 H267623 11.379 1.486 22.663 0.8683 -0.8999 -0.7256 +52006TIP3 OH267624 5.426 7.902 5.040 0.5258 -0.1475 -0.0556 +52006TIP3 H167625 5.493 7.924 5.104 1.2707 1.3145 -1.2503 +52006TIP3 H267626 5.356 7.861 5.090 1.5966 -0.1726 1.4755 +52007TIP3 OH267627 11.504 2.407 21.184 -0.1522 0.4928 0.7498 +52007TIP3 H167628 11.494 2.321 21.225 3.4697 -0.1430 0.6128 +52007TIP3 H267629 11.568 2.452 21.238 -1.3749 2.8686 0.3406 +52008TIP3 OH267630 11.257 2.369 21.073 0.1896 0.3164 0.0473 +52008TIP3 H167631 11.352 2.377 21.083 0.2171 -1.8716 2.7868 +52008TIP3 H267632 11.222 2.387 21.160 -1.6238 -1.8166 -0.1584 +52009TIP3 OH267633 4.804 2.921 23.109 -0.8129 0.4494 -1.0067 +52009TIP3 H167634 4.761 2.849 23.063 0.4801 0.6423 -2.6255 +52009TIP3 H267635 4.768 2.919 23.198 -0.7097 -2.2902 -0.9574 +52010TIP3 OH267636 7.322 4.479 0.868 -0.4850 0.1555 -0.1993 +52010TIP3 H167637 7.228 4.462 0.866 -0.3871 -0.4250 0.1078 +52010TIP3 H267638 7.329 4.574 0.854 -1.0990 0.1637 -0.4869 +52011TIP3 OH267639 5.739 8.008 19.801 -1.0454 0.2252 -0.2721 +52011TIP3 H167640 5.809 7.954 19.764 0.2528 1.7252 -0.1024 +52011TIP3 H267641 5.733 7.978 19.892 1.3681 1.8943 0.5377 +52012TIP3 OH267642 6.772 9.797 20.901 -0.6372 -0.4564 0.1482 +52012TIP3 H167643 6.784 9.716 20.950 -0.3311 -0.5419 -0.0663 +52012TIP3 H267644 6.842 9.796 20.836 -0.1520 0.3422 0.6385 +52013TIP3 OH267645 6.034 3.588 0.226 0.2068 0.0487 -0.1659 +52013TIP3 H167646 6.099 3.531 0.267 -1.0111 -0.1248 1.6423 +52013TIP3 H267647 6.048 3.673 0.267 -0.5611 0.0523 0.1108 +52014TIP3 OH267648 6.873 1.994 21.933 -0.4786 -0.0534 0.6248 +52014TIP3 H167649 6.829 1.913 21.957 -0.6052 -0.1535 0.0758 +52014TIP3 H267650 6.940 1.967 21.870 1.5922 -0.1583 2.7427 +52015TIP3 OH267651 11.523 11.410 0.497 -0.3075 0.3492 -0.3934 +52015TIP3 H167652 11.571 11.407 0.415 0.0919 -0.5139 -0.1417 +52015TIP3 H267653 11.446 11.354 0.482 0.2434 -0.5591 0.1056 +52016TIP3 OH267654 6.010 1.706 0.337 0.1950 0.1408 0.5568 +52016TIP3 H167655 5.985 1.742 0.422 -0.5416 1.3231 -0.1405 +52016TIP3 H267656 6.105 1.697 0.343 0.1228 -0.1004 1.6112 +52017TIP3 OH267657 11.424 3.356 20.315 -0.1065 0.6270 0.2613 +52017TIP3 H167658 11.379 3.294 20.257 2.0119 -0.9214 0.1544 +52017TIP3 H267659 11.489 3.399 20.259 0.8946 0.2727 1.1158 +52018TIP3 OH267660 5.231 8.963 1.505 0.1000 -0.0322 0.1420 +52018TIP3 H167661 5.192 8.953 1.418 -1.1426 -0.7868 0.7525 +52018TIP3 H267662 5.175 9.027 1.549 1.6709 1.5872 -0.1196 +52019TIP3 OH267663 9.861 0.026 23.270 -0.4184 0.6485 0.2737 +52019TIP3 H167664 9.808 0.029 23.190 -1.7217 0.4358 1.0895 +52019TIP3 H267665 9.875 0.118 23.293 0.0867 0.7114 -0.2703 +52020TIP3 OH267666 0.615 4.770 19.839 -0.4426 0.2299 -0.0686 +52020TIP3 H167667 0.709 4.756 19.854 -1.1388 -1.9201 3.3799 +52020TIP3 H267668 0.593 4.845 19.894 -1.2982 -1.5983 2.2435 +52021TIP3 OH267669 1.122 9.976 22.122 -0.0646 0.0708 -0.3642 +52021TIP3 H167670 1.063 9.901 22.114 -0.3724 0.0667 1.6656 +52021TIP3 H267671 1.177 9.956 22.197 -0.3214 1.9906 0.3918 +52022TIP3 OH267672 3.078 5.016 0.598 0.1806 0.3912 0.0872 +52022TIP3 H167673 3.135 5.074 0.649 -1.5984 1.4322 0.9871 +52022TIP3 H267674 3.126 4.933 0.593 1.1500 0.7766 2.0439 +52023TIP3 OH267675 1.459 1.430 1.227 -0.5201 0.2068 0.1109 +52023TIP3 H167676 1.381 1.377 1.242 -0.1560 -0.2020 0.5659 +52023TIP3 H267677 1.520 1.404 1.295 -0.3626 1.2775 0.4060 +52024TIP3 OH267678 10.670 7.267 2.394 -0.1186 -0.3839 -0.2647 +52024TIP3 H167679 10.759 7.252 2.427 -0.4239 -0.0568 0.7434 +52024TIP3 H267680 10.622 7.188 2.418 -0.0416 -0.6708 -1.0439 +52025TIP3 OH267681 0.565 0.715 21.974 -0.4464 0.0114 0.1337 +52025TIP3 H167682 0.659 0.734 21.970 -0.3529 -0.2163 0.9658 +52025TIP3 H267683 0.537 0.749 22.059 -1.4806 1.5538 -0.7497 +52026TIP3 OH267684 6.654 6.947 21.745 -0.2594 -0.4556 0.3458 +52026TIP3 H167685 6.716 6.975 21.812 0.2686 0.1324 -0.3718 +52026TIP3 H267686 6.649 6.852 21.755 -1.0823 -0.2794 1.9679 +52027TIP3 OH267687 11.495 8.104 1.595 0.2206 -0.5979 -0.4272 +52027TIP3 H167688 11.558 8.167 1.560 1.1105 -0.9302 0.5417 +52027TIP3 H267689 11.469 8.141 1.680 0.2436 -1.2125 -0.1491 +52028TIP3 OH267690 6.943 5.538 0.994 -0.4226 0.3232 0.2575 +52028TIP3 H167691 7.012 5.587 1.038 -0.2536 0.7132 -0.4385 +52028TIP3 H267692 6.878 5.603 0.971 -0.8525 0.0126 0.5554 +52029TIP3 OH267693 0.092 6.819 2.144 0.2801 0.0237 0.2717 +52029TIP3 H167694 0.035 6.890 2.175 0.2683 -0.6708 1.9673 +52029TIP3 H267695 0.048 6.739 2.173 0.5517 -0.6812 -1.1653 +52030TIP3 OH267696 8.731 2.300 0.564 -0.0543 0.0049 0.1706 +52030TIP3 H167697 8.821 2.325 0.543 -0.7831 0.6906 -2.4510 +52030TIP3 H267698 8.731 2.204 0.558 0.0886 0.0912 -1.9792 +52031TIP3 OH267699 4.543 9.766 2.012 -0.2328 0.2302 -0.1892 +52031TIP3 H167700 4.496 9.741 2.091 0.3751 -0.9444 -0.1728 +52031TIP3 H267701 4.485 9.828 1.968 -0.5392 0.9675 1.1986 +52032TIP3 OH267702 9.368 6.861 20.044 -0.2055 -0.2387 -0.6667 +52032TIP3 H167703 9.418 6.782 20.063 0.2076 0.3163 0.6571 +52032TIP3 H267704 9.410 6.898 19.966 -1.4748 -2.1757 -2.3863 +52033TIP3 OH267705 0.192 10.620 3.026 0.3627 -0.2063 -0.0691 +52033TIP3 H167706 0.146 10.701 3.050 -0.3316 -0.5228 -0.2947 +52033TIP3 H267707 0.145 10.589 2.948 0.7995 -0.6793 -0.1424 +52034TIP3 OH267708 4.588 6.003 3.242 0.2276 -0.1474 0.0861 +52034TIP3 H167709 4.629 6.089 3.236 0.7358 -0.4082 -0.2439 +52034TIP3 H267710 4.660 5.941 3.229 -0.4239 -0.6060 -1.6004 +52035TIP3 OH267711 0.039 9.182 0.741 -0.3758 0.2932 0.0508 +52035TIP3 H167712 0.008 9.133 0.816 1.8828 1.5281 1.9236 +52035TIP3 H267713 0.106 9.127 0.702 -0.0379 0.5618 0.2510 +52036TIP3 OH267714 2.225 8.277 20.709 -0.0974 0.1008 -0.1296 +52036TIP3 H167715 2.271 8.361 20.713 -0.6193 0.3952 -0.1547 +52036TIP3 H267716 2.253 8.239 20.626 -1.0543 0.9726 -0.8902 +52037TIP3 OH267717 11.517 0.462 21.556 -0.2256 -0.0085 0.0851 +52037TIP3 H167718 11.505 0.474 21.462 0.3158 0.2548 0.0418 +52037TIP3 H267719 11.488 0.545 21.594 0.5297 0.2787 0.0560 +52038TIP3 OH267720 0.957 9.933 2.095 -0.1054 -0.0651 0.3876 +52038TIP3 H167721 0.983 10.018 2.132 -1.5785 0.6163 -0.0704 +52038TIP3 H267722 1.035 9.878 2.104 0.7257 1.1879 1.1353 +52039TIP3 OH267723 7.359 9.722 23.134 -0.1147 -0.2443 0.1077 +52039TIP3 H167724 7.309 9.664 23.191 1.3791 -1.1683 0.5384 +52039TIP3 H267725 7.370 9.802 23.185 -1.0579 -0.0566 0.0363 +52040TIP3 OH267726 8.158 1.589 21.856 0.3929 0.4815 -0.0374 +52040TIP3 H167727 8.231 1.647 21.876 -0.1921 1.0070 0.6389 +52040TIP3 H267728 8.190 1.502 21.878 0.5525 0.7954 1.0474 +52041TIP3 OH267729 3.490 5.785 2.012 -0.6742 -0.0001 -0.2025 +52041TIP3 H167730 3.463 5.772 2.103 -0.2432 -1.9845 -0.3109 +52041TIP3 H267731 3.567 5.841 2.018 1.0344 -2.2997 0.9687 +52042TIP3 OH267732 5.529 11.141 0.799 -0.4594 0.3795 -0.4839 +52042TIP3 H167733 5.588 11.140 0.875 0.0772 0.3879 -0.8990 +52042TIP3 H267734 5.444 11.163 0.836 -0.6845 -1.8153 0.4635 +52043TIP3 OH267735 7.118 2.125 0.451 -0.0154 -0.2436 -0.4677 +52043TIP3 H167736 7.056 2.088 0.389 0.1888 0.5114 -1.1470 +52043TIP3 H267737 7.178 2.053 0.472 -0.9103 -0.8890 -0.0467 +52044TIP3 OH267738 10.700 4.395 21.970 0.1012 -0.0863 -0.2139 +52044TIP3 H167739 10.788 4.429 21.984 0.1192 -0.0956 -0.3022 +52044TIP3 H267740 10.711 4.300 21.969 -0.0045 -0.1070 0.3999 +52045TIP3 OH267741 10.926 9.701 21.692 -0.5756 0.1677 0.3409 +52045TIP3 H167742 10.866 9.771 21.665 -1.0891 -0.1617 0.6312 +52045TIP3 H267743 10.927 9.705 21.787 -0.8478 -0.4274 0.3707 +52046TIP3 OH267744 4.397 6.808 20.981 0.0110 -0.1624 0.0471 +52046TIP3 H167745 4.456 6.769 20.917 -0.7667 0.3614 -1.0239 +52046TIP3 H267746 4.437 6.788 21.066 2.2054 0.9684 -0.6508 +52047TIP3 OH267747 10.151 9.182 21.547 -0.3164 0.6014 -0.0221 +52047TIP3 H167748 10.205 9.144 21.479 -0.9759 2.3772 -1.6233 +52047TIP3 H267749 10.150 9.276 21.527 -2.4398 0.8619 1.0596 +52048TIP3 OH267750 1.755 7.667 1.138 -0.3521 -0.2216 -0.7662 +52048TIP3 H167751 1.681 7.625 1.181 0.7445 -1.6842 -0.2186 +52048TIP3 H267752 1.769 7.748 1.188 -1.4604 -0.0082 -0.7807 +52049TIP3 OH267753 1.795 5.272 19.535 0.4785 0.0894 0.5275 +52049TIP3 H167754 1.846 5.261 19.615 -0.0935 -0.9485 0.7806 +52049TIP3 H267755 1.717 5.218 19.550 1.1272 -1.4968 -1.3729 +52050TIP3 OH267756 0.762 8.336 19.239 0.0388 -0.0746 0.1730 +52050TIP3 H167757 0.705 8.319 19.164 0.5567 3.6094 -1.2446 +52050TIP3 H267758 0.729 8.417 19.278 2.0906 0.1882 1.5600 +52051TIP3 OH267759 4.006 11.271 1.420 -0.1906 -0.0746 -0.0949 +52051TIP3 H167760 4.063 11.210 1.467 -0.4295 0.5646 1.0716 +52051TIP3 H267761 4.024 11.254 1.327 -0.1159 -1.7734 0.1901 +52052TIP3 OH267762 8.191 4.705 3.471 0.7319 -0.5398 -0.0561 +52052TIP3 H167763 8.272 4.755 3.457 0.1846 0.4709 0.2999 +52052TIP3 H267764 8.128 4.743 3.411 0.2259 -0.6166 0.4185 +52053TIP3 OH267765 2.226 2.712 0.620 -0.8581 -0.0777 -0.1789 +52053TIP3 H167766 2.280 2.737 0.695 -0.7202 2.7788 -1.1213 +52053TIP3 H267767 2.138 2.702 0.656 -0.4351 -0.7491 0.6920 +52054TIP3 OH267768 9.248 9.747 3.888 -0.2309 0.1664 0.0383 +52054TIP3 H167769 9.296 9.686 3.831 0.7752 0.6069 0.3857 +52054TIP3 H267770 9.273 9.722 3.977 0.3044 1.1357 0.1840 +52055TIP3 OH267771 6.964 9.656 22.863 -0.3020 -0.2506 -0.1547 +52055TIP3 H167772 6.932 9.726 22.806 0.4366 -0.0206 -0.2999 +52055TIP3 H267773 7.055 9.644 22.837 0.5376 0.9249 1.9849 +52056TIP3 OH267774 4.893 6.808 23.304 0.2928 -0.4666 -0.3797 +52056TIP3 H167775 4.850 6.891 23.324 -1.7073 -1.1624 -1.4696 +52056TIP3 H267776 4.971 6.832 23.254 0.4009 0.7909 0.3452 +52057TIP3 OH267777 11.213 8.657 22.222 0.0294 0.5119 -0.4012 +52057TIP3 H167778 11.138 8.689 22.273 -0.7500 -0.5454 -0.8471 +52057TIP3 H267779 11.266 8.735 22.206 0.1460 0.9406 1.7416 +52058TIP3 OH267780 8.198 5.166 22.288 -0.0712 -0.1322 -0.4379 +52058TIP3 H167781 8.147 5.241 22.259 -1.6256 -0.6447 0.8696 +52058TIP3 H267782 8.244 5.137 22.209 -0.3796 1.4361 -1.2355 +52059TIP3 OH267783 0.820 7.938 23.443 -0.0526 0.0526 -0.8320 +52059TIP3 H167784 0.901 7.913 23.398 1.2407 -0.8814 1.8089 +52059TIP3 H267785 0.755 7.876 23.411 1.0628 -1.2402 -0.6801 +52060TIP3 OH267786 9.473 7.478 1.722 -0.2793 -0.2689 0.2119 +52060TIP3 H167787 9.433 7.535 1.656 1.4100 2.4446 1.3446 +52060TIP3 H267788 9.515 7.539 1.783 2.1573 -2.7723 1.2367 +52061TIP3 OH267789 0.609 7.905 19.410 0.2927 -0.2458 0.0904 +52061TIP3 H167790 0.657 7.946 19.483 -0.7033 -1.3289 1.4186 +52061TIP3 H267791 0.517 7.927 19.427 0.1649 0.7041 -1.6840 +52062TIP3 OH267792 9.554 4.164 4.188 0.2980 -0.1020 -0.1680 +52062TIP3 H167793 9.563 4.071 4.168 1.6225 -0.1704 0.5622 +52062TIP3 H267794 9.644 4.194 4.201 0.0398 1.6798 -2.0180 +52063TIP3 OH267795 0.595 7.463 23.272 0.5766 -0.1139 0.2363 +52063TIP3 H167796 0.635 7.490 23.354 -0.6479 0.5210 0.6603 +52063TIP3 H267797 0.546 7.383 23.293 0.3510 -0.0121 0.1105 +52064TIP3 OH267798 8.964 6.018 2.662 0.2110 -0.1007 -0.0962 +52064TIP3 H167799 8.964 5.981 2.574 0.5563 -0.3345 -0.0020 +52064TIP3 H267800 8.908 5.959 2.713 0.3897 -0.2361 -0.0533 +52065TIP3 OH267801 6.713 6.255 23.478 0.3071 -0.6219 0.1206 +52065TIP3 H167802 6.648 6.296 23.535 0.6775 -1.1823 0.9763 +52065TIP3 H267803 6.676 6.169 23.458 0.7345 -0.9056 0.5332 +52066TIP3 OH267804 2.360 6.148 1.931 -0.4714 -0.4508 0.0185 +52066TIP3 H167805 2.291 6.120 1.871 0.0592 0.1318 -0.8835 +52066TIP3 H267806 2.423 6.076 1.931 -0.1009 -0.1270 -0.7161 +52067TIP3 OH267807 7.662 6.032 19.715 -0.7923 0.2396 -0.2006 +52067TIP3 H167808 7.574 6.068 19.723 -1.2494 -0.7826 -0.4636 +52067TIP3 H267809 7.720 6.109 19.714 -1.5404 0.8701 1.4952 +52068TIP3 OH267810 5.557 2.157 2.142 0.7351 0.1174 0.0313 +52068TIP3 H167811 5.525 2.113 2.220 0.8519 -0.5998 -0.3153 +52068TIP3 H267812 5.502 2.124 2.071 0.1133 1.3462 -0.0947 +52069TIP3 OH267813 3.615 3.864 22.879 0.0346 0.0631 0.1480 +52069TIP3 H167814 3.613 3.915 22.959 0.4921 -1.8379 1.4312 +52069TIP3 H267815 3.624 3.929 22.809 0.0164 1.7348 1.6414 +52070TIP3 OH267816 10.077 5.446 20.818 0.3526 0.6059 -0.0918 +52070TIP3 H167817 10.039 5.472 20.902 2.3745 0.3197 0.9727 +52070TIP3 H267818 10.074 5.350 20.819 0.2744 0.6046 -0.4043 +52071TIP3 OH267819 0.276 7.948 22.185 0.2599 0.2662 0.4587 +52071TIP3 H167820 0.289 8.031 22.230 0.6915 1.4472 -1.7544 +52071TIP3 H267821 0.215 7.968 22.114 0.3392 -1.3122 -0.0892 +52072TIP3 OH267822 6.711 2.424 18.532 0.3982 0.0511 -0.1345 +52072TIP3 H167823 6.784 2.386 18.581 -0.8019 1.1257 2.6738 +52072TIP3 H267824 6.722 2.519 18.542 -1.2764 0.2378 0.2640 +52073TIP3 OH267825 3.142 2.281 19.318 -0.5852 -0.2325 0.1180 +52073TIP3 H167826 3.094 2.339 19.260 0.0250 0.9011 0.7147 +52073TIP3 H267827 3.193 2.225 19.260 -0.5936 0.3489 -0.4606 +52074TIP3 OH267828 8.170 3.468 22.531 0.0396 -0.3691 0.4941 +52074TIP3 H167829 8.239 3.533 22.544 -2.0511 1.9568 0.7813 +52074TIP3 H267830 8.127 3.462 22.617 -1.9735 0.5989 -0.3849 +52075TIP3 OH267831 6.983 5.376 3.805 0.1324 -0.4847 -0.1000 +52075TIP3 H167832 7.040 5.434 3.756 -0.5602 -1.0723 -1.6726 +52075TIP3 H267833 7.037 5.299 3.823 0.0986 -0.6984 -0.8711 +52076TIP3 OH267834 6.981 1.105 0.606 0.2391 0.3875 0.1749 +52076TIP3 H167835 6.965 1.013 0.625 0.6706 0.2362 -0.1754 +52076TIP3 H267836 6.946 1.119 0.519 -1.5880 1.0416 0.9623 +52077TIP3 OH267837 4.198 9.269 21.332 0.3220 0.1340 -0.3268 +52077TIP3 H167838 4.191 9.189 21.385 -1.0401 0.5874 0.2178 +52077TIP3 H267839 4.223 9.337 21.394 -0.8912 0.5915 -0.3129 +52078TIP3 OH267840 7.551 5.746 23.480 0.1139 0.6024 0.5758 +52078TIP3 H167841 7.460 5.716 23.475 -0.1372 1.4215 0.1041 +52078TIP3 H267842 7.593 5.684 23.540 -0.0497 -1.4951 -1.3513 +52079TIP3 OH267843 10.420 7.798 1.637 0.1812 -0.2141 0.4545 +52079TIP3 H167844 10.340 7.749 1.658 0.2542 -0.4974 0.0800 +52079TIP3 H267845 10.481 7.776 1.707 -0.2790 0.5099 1.0994 +52080TIP3 OH267846 8.110 2.778 2.503 -0.1280 -0.0855 -0.3078 +52080TIP3 H167847 8.184 2.818 2.549 0.8846 -1.3752 -0.7449 +52080TIP3 H267848 8.033 2.820 2.540 0.7185 -0.1723 1.6665 +52081TIP3 OH267849 3.080 6.674 0.413 -0.2869 -0.8141 -0.4752 +52081TIP3 H167850 3.043 6.588 0.434 -1.7367 0.0331 0.5682 +52081TIP3 H267851 3.040 6.697 0.329 -0.9072 -0.6024 -0.1261 +52082TIP3 OH267852 1.589 11.406 20.151 -0.0732 0.6353 -0.6805 +52082TIP3 H167853 1.618 11.332 20.204 1.3802 1.2377 -0.5693 +52082TIP3 H267854 1.494 11.401 20.152 -0.0633 0.0441 1.1428 +52083TIP3 OH267855 1.327 6.398 22.939 0.4979 1.1121 -0.5705 +52083TIP3 H167856 1.281 6.360 22.865 0.3800 1.3237 -0.6071 +52083TIP3 H267857 1.403 6.441 22.900 0.9803 0.3691 -0.4656 +52084TIP3 OH267858 8.374 7.195 3.332 0.8893 -0.1522 0.1350 +52084TIP3 H167859 8.451 7.143 3.355 1.1955 0.6130 0.9305 +52084TIP3 H267860 8.377 7.270 3.392 -2.2563 -1.7089 2.4900 +52085TIP3 OH267861 3.227 0.742 3.061 0.3536 -0.1798 0.1707 +52085TIP3 H167862 3.276 0.700 2.990 -0.2530 0.3427 -0.5820 +52085TIP3 H267863 3.185 0.669 3.107 1.2658 -0.5738 0.3950 +52086TIP3 OH267864 8.874 6.057 1.272 -0.4504 0.2696 -0.0699 +52086TIP3 H167865 8.885 6.122 1.341 -0.8776 0.6681 -0.3707 +52086TIP3 H267866 8.802 6.002 1.302 0.3906 -0.5484 0.5369 +52087TIP3 OH267867 4.468 11.628 3.366 -0.2520 0.4665 0.2605 +52087TIP3 H167868 4.455 11.584 3.282 -0.7478 0.1313 0.5029 +52087TIP3 H267869 4.386 11.613 3.413 0.7733 -1.2342 1.6499 +52088TIP3 OH267870 8.209 7.292 20.038 0.8477 0.0075 0.2005 +52088TIP3 H167871 8.206 7.289 19.942 -1.2338 -1.1492 0.2270 +52088TIP3 H267872 8.213 7.385 20.059 1.3798 0.2789 -0.9979 +52089TIP3 OH267873 9.762 8.255 0.241 -0.2883 0.3783 0.6595 +52089TIP3 H167874 9.745 8.295 0.327 -2.3528 0.7439 0.1338 +52089TIP3 H267875 9.809 8.322 0.193 -1.2003 1.1002 0.7466 +52090TIP3 OH267876 1.728 3.158 19.522 -0.1094 0.0503 0.4727 +52090TIP3 H167877 1.642 3.125 19.495 -0.6667 1.4722 0.3884 +52090TIP3 H267878 1.786 3.137 19.449 -1.0407 1.6181 -0.7977 +52091TIP3 OH267879 2.378 10.579 22.998 0.1255 0.5925 -0.0864 +52091TIP3 H167880 2.335 10.658 23.031 0.3764 0.5657 0.3099 +52091TIP3 H267881 2.331 10.558 22.918 -1.0981 0.1315 0.7151 +52092TIP3 OH267882 4.303 9.710 3.993 0.0239 -0.1139 -0.0329 +52092TIP3 H167883 4.332 9.789 4.039 1.0793 -0.4308 -0.1155 +52092TIP3 H267884 4.324 9.726 3.901 -1.7939 0.3868 -0.3864 +52093TIP3 OH267885 1.206 9.463 22.006 0.0434 0.1808 0.0680 +52093TIP3 H167886 1.171 9.419 21.928 -1.0838 1.0065 0.0893 +52093TIP3 H267887 1.142 9.531 22.026 1.5736 1.6651 0.2068 +52094TIP3 OH267888 7.101 5.983 20.256 0.1035 -0.0129 0.2366 +52094TIP3 H167889 7.128 5.958 20.168 -0.7046 -0.8886 0.2176 +52094TIP3 H267890 7.034 6.050 20.243 1.2103 1.1428 0.2551 +52095TIP3 OH267891 11.294 4.175 20.323 1.1057 0.5815 -0.7176 +52095TIP3 H167892 11.319 4.162 20.414 0.1987 2.7923 -0.0736 +52095TIP3 H267893 11.238 4.101 20.302 0.2117 0.7292 0.9900 +52096TIP3 OH267894 4.874 10.229 22.588 -0.5292 0.4661 0.3079 +52096TIP3 H167895 4.879 10.243 22.683 1.1464 1.6499 0.0834 +52096TIP3 H267896 4.839 10.311 22.554 -2.1141 -0.3142 -0.0637 +52097TIP3 OH267897 6.499 8.246 21.438 -0.0710 0.1650 0.0310 +52097TIP3 H167898 6.483 8.341 21.432 -0.5406 0.1125 0.3321 +52097TIP3 H267899 6.411 8.208 21.442 0.0943 -0.3675 -1.1526 +52098TIP3 OH267900 2.668 10.949 1.333 -0.4416 -0.0990 0.4386 +52098TIP3 H167901 2.674 11.023 1.394 1.1649 -0.7062 1.0859 +52098TIP3 H267902 2.693 10.873 1.386 0.0415 -0.7928 -0.7540 +52099TIP3 OH267903 0.305 5.865 22.919 0.4013 -0.5540 0.0495 +52099TIP3 H167904 0.221 5.820 22.934 1.4236 -2.1971 1.1178 +52099TIP3 H267905 0.356 5.803 22.867 0.7531 0.7161 -1.1778 +52100TIP3 OH267906 8.376 5.478 21.017 -0.4334 0.5719 -0.4818 +52100TIP3 H167907 8.470 5.457 21.011 -0.7196 -2.0409 1.9899 +52100TIP3 H267908 8.340 5.446 20.934 0.6734 0.3469 -0.8945 +52101TIP3 OH267909 8.111 1.932 21.976 -0.2193 0.4023 -0.0355 +52101TIP3 H167910 8.047 1.900 22.040 -0.6863 0.9644 -0.2124 +52101TIP3 H267911 8.166 1.856 21.957 -0.7248 -0.0433 0.2548 +52102TIP3 OH267912 8.548 2.852 21.749 0.2731 -0.1497 -0.0737 +52102TIP3 H167913 8.580 2.879 21.836 -0.1156 -0.1020 0.0545 +52102TIP3 H267914 8.617 2.879 21.689 0.7736 -0.6243 0.2727 +52103TIP3 OH267915 9.056 11.666 0.351 0.1940 -0.3119 0.1777 +52103TIP3 H167916 9.050 11.757 0.377 -0.4320 -0.5833 1.0259 +52103TIP3 H267917 9.150 11.648 0.349 0.2979 -0.0020 1.3233 +52104TIP3 OH267918 4.949 0.403 23.305 -0.2953 0.0511 0.1570 +52104TIP3 H167919 4.865 0.449 23.302 -1.2994 -1.7232 -0.3254 +52104TIP3 H267920 5.014 0.471 23.289 -1.7290 1.2600 -0.8432 +52105TIP3 OH267921 9.290 7.295 0.178 0.3850 0.0929 -0.0084 +52105TIP3 H167922 9.214 7.239 0.196 -0.8022 0.9497 -1.9792 +52105TIP3 H267923 9.255 7.384 0.182 2.4582 0.9673 4.1677 +52106TIP3 OH267924 7.784 7.898 22.097 -0.3942 0.2929 0.7450 +52106TIP3 H167925 7.754 7.828 22.156 0.1202 -0.5868 -0.0072 +52106TIP3 H267926 7.847 7.855 22.040 -1.3456 0.9583 -0.8702 +52107TIP3 OH267927 5.188 6.665 7.111 -0.6558 0.1656 0.4994 +52107TIP3 H167928 5.128 6.619 7.169 0.7896 -0.7786 1.3107 +52107TIP3 H267929 5.144 6.748 7.091 -1.5871 0.1073 2.1965 +52108TIP3 OH267930 9.279 10.627 2.386 0.5068 -0.0738 -0.6842 +52108TIP3 H167931 9.202 10.606 2.438 0.6590 -1.0975 -0.8518 +52108TIP3 H267932 9.262 10.714 2.351 -0.2491 0.0050 -0.1295 +52109TIP3 OH267933 8.262 2.599 3.902 0.5671 0.4200 0.1650 +52109TIP3 H167934 8.317 2.573 3.975 -0.4735 -1.4594 0.3619 +52109TIP3 H267935 8.174 2.572 3.927 0.1485 -0.1132 -1.6792 +52110TIP3 OH267936 1.043 7.796 4.320 0.2321 -0.1122 0.2002 +52110TIP3 H167937 0.972 7.807 4.383 -0.6170 1.2023 -0.9302 +52110TIP3 H267938 1.030 7.708 4.286 -1.3225 0.3512 -0.4972 +52111TIP3 OH267939 2.613 7.010 0.432 0.4759 0.0067 -0.1510 +52111TIP3 H167940 2.587 7.050 0.515 0.2599 0.6394 -0.5077 +52111TIP3 H267941 2.642 7.084 0.378 1.4160 -0.4906 -0.3543 +52112TIP3 OH267942 2.389 5.618 22.556 -0.5207 -0.7733 0.3183 +52112TIP3 H167943 2.445 5.694 22.571 -0.7367 -0.7996 1.3557 +52112TIP3 H267944 2.385 5.608 22.461 -1.0809 0.9562 0.1312 +52113TIP3 OH267945 1.047 3.811 1.872 0.0983 -0.4896 -0.9396 +52113TIP3 H167946 0.993 3.731 1.867 0.5487 -0.8137 -0.7297 +52113TIP3 H267947 1.013 3.867 1.803 0.2695 -1.1732 -1.5959 +52114TIP3 OH267948 7.531 3.740 2.604 -0.0448 0.0730 -0.4253 +52114TIP3 H167949 7.614 3.693 2.615 -0.4206 -0.4268 0.3307 +52114TIP3 H267950 7.521 3.747 2.509 0.9175 0.2403 -0.5276 +52115TIP3 OH267951 0.771 8.121 2.757 0.0748 -0.0156 -0.0924 +52115TIP3 H167952 0.829 8.134 2.832 1.4680 -1.1181 -0.9288 +52115TIP3 H267953 0.829 8.127 2.681 -0.6700 -2.2818 -0.9171 +52116TIP3 OH267954 9.911 3.835 21.038 -0.0842 -0.5115 -0.4789 +52116TIP3 H167955 9.840 3.870 20.983 0.2143 -1.4512 -1.5016 +52116TIP3 H267956 9.985 3.893 21.023 -0.1705 -0.4457 -0.6444 +52117TIP3 OH267957 9.656 6.055 2.291 -0.2105 -0.1614 0.4238 +52117TIP3 H167958 9.613 5.991 2.233 0.0846 -0.2568 0.3052 +52117TIP3 H267959 9.712 6.106 2.232 1.5861 -1.5173 0.8717 +52118TIP3 OH267960 7.887 10.907 1.859 -0.8025 -0.6866 -0.1107 +52118TIP3 H167961 7.906 10.870 1.773 -1.3332 -0.5512 -0.2917 +52118TIP3 H267962 7.927 10.847 1.921 2.0909 0.6704 -0.5041 +52119TIP3 OH267963 5.705 2.128 21.033 -0.2228 0.6986 0.8314 +52119TIP3 H167964 5.720 2.047 20.984 -0.3867 1.4509 -0.5084 +52119TIP3 H267965 5.758 2.194 20.988 0.1856 1.2831 2.1138 +52120TIP3 OH267966 9.825 8.162 1.437 -0.0917 -0.5878 0.0148 +52120TIP3 H167967 9.891 8.231 1.437 0.6377 -1.2717 -0.1638 +52120TIP3 H267968 9.823 8.130 1.347 -0.1118 -1.0860 0.1880 +52121TIP3 OH267969 10.203 9.545 20.191 0.3422 0.3042 -0.5354 +52121TIP3 H167970 10.292 9.530 20.159 0.7019 0.5171 0.3404 +52121TIP3 H267971 10.149 9.542 20.113 1.0883 -0.0805 -1.0493 +52122TIP3 OH267972 4.074 9.817 19.857 -0.4316 -0.2383 0.2724 +52122TIP3 H167973 4.087 9.852 19.945 -1.0478 0.6181 0.0380 +52122TIP3 H267974 4.161 9.791 19.827 0.6034 3.6214 -0.5774 +52123TIP3 OH267975 11.036 3.782 21.472 0.2150 0.0588 -0.0329 +52123TIP3 H167976 11.029 3.876 21.489 0.9612 0.1918 -0.4506 +52123TIP3 H267977 11.101 3.752 21.535 1.0079 0.0725 -0.8415 +52124TIP3 OH267978 9.528 5.563 21.167 0.5387 0.1100 0.0121 +52124TIP3 H167979 9.623 5.554 21.174 0.9708 2.8662 -0.8799 +52124TIP3 H267980 9.516 5.640 21.111 -2.2531 -0.8180 -0.8050 +52125TIP3 OH267981 3.250 5.216 0.708 -0.2089 -0.0865 0.8155 +52125TIP3 H167982 3.312 5.271 0.757 -0.0054 1.3909 -1.0131 +52125TIP3 H267983 3.287 5.209 0.621 -2.2169 0.1928 -0.1227 +52126TIP3 OH267984 3.483 5.265 21.054 -0.1915 -0.2467 0.6534 +52126TIP3 H167985 3.443 5.306 21.130 -0.6827 -0.3312 0.4427 +52126TIP3 H267986 3.567 5.309 21.044 -0.9140 1.0743 0.1341 +52127TIP3 OH267987 0.993 4.424 1.137 0.3290 -0.2147 -0.1039 +52127TIP3 H167988 0.906 4.395 1.110 1.1055 -0.6764 -2.2625 +52127TIP3 H267989 1.002 4.393 1.227 -1.8903 0.2645 0.3305 +52128TIP3 OH267990 3.382 6.746 2.625 -0.2346 -0.3905 0.3023 +52128TIP3 H167991 3.384 6.841 2.640 0.6725 -0.1506 -1.1990 +52128TIP3 H267992 3.308 6.733 2.566 -0.6744 -0.7062 0.9064 +52129TIP3 OH267993 6.402 8.787 3.109 -0.2623 -0.3408 0.2642 +52129TIP3 H167994 6.443 8.871 3.090 0.5949 -1.2338 -2.2257 +52129TIP3 H267995 6.326 8.784 3.050 -1.4974 -0.5009 1.7954 +52130TIP3 OH267996 1.639 9.865 21.580 -0.0828 -0.5660 0.0664 +52130TIP3 H167997 1.570 9.924 21.609 -1.4775 -0.5105 -2.9916 +52130TIP3 H267998 1.660 9.893 21.491 2.5332 -1.8267 0.1805 +52131TIP3 OH267999 1.056 5.891 1.917 0.1991 0.1582 -0.1399 +52131TIP3 H168000 1.052 5.954 1.846 1.0881 0.6776 0.2399 +52131TIP3 H268001 1.133 5.918 1.968 -0.6321 0.0363 1.2300 +52132TIP3 OH268002 4.633 8.781 22.112 0.2804 0.2961 0.1162 +52132TIP3 H168003 4.710 8.748 22.157 0.3824 0.5341 0.1107 +52132TIP3 H268004 4.667 8.835 22.041 0.1669 -1.0952 -1.0664 +52133TIP3 OH268005 7.876 5.803 21.199 -0.4219 -0.4252 0.2164 +52133TIP3 H168006 7.796 5.793 21.147 -0.5791 0.2495 0.3174 +52133TIP3 H268007 7.860 5.881 21.252 0.7216 0.3504 -0.5321 +52134TIP3 OH268008 10.067 9.565 9.919 -0.2696 -0.1083 -0.2053 +52134TIP3 H168009 10.041 9.609 9.837 -0.9650 -0.9442 -0.4507 +52134TIP3 H268010 10.074 9.473 9.895 -0.7379 -0.4035 0.7341 +52135TIP3 OH268011 5.130 8.149 4.400 -0.2855 -0.2400 -0.0597 +52135TIP3 H168012 5.115 8.192 4.484 -1.4745 -0.8189 0.0421 +52135TIP3 H268013 5.102 8.214 4.335 -1.6281 -0.6476 0.0801 +52136TIP3 OH268014 4.077 11.261 1.928 -0.6000 -0.1712 0.1473 +52136TIP3 H168015 4.060 11.355 1.935 0.8925 0.4769 -2.9794 +52136TIP3 H268016 3.992 11.220 1.944 -1.8650 1.9005 -0.7684 +52137TIP3 OH268017 4.658 3.130 20.735 -0.2318 0.0358 -0.0736 +52137TIP3 H168018 4.605 3.200 20.773 -1.3985 -0.9998 0.2696 +52137TIP3 H268019 4.644 3.055 20.793 -0.2879 -0.9349 -1.2929 +52138TIP3 OH268020 6.724 2.291 2.415 -0.4800 -0.0605 -0.1679 +52138TIP3 H168021 6.655 2.358 2.408 -0.5363 -0.2355 -1.7062 +52138TIP3 H268022 6.805 2.342 2.424 -0.7878 0.1444 1.7069 +52139TIP3 OH268023 1.731 2.335 2.945 0.8807 -0.0213 -0.2094 +52139TIP3 H168024 1.764 2.259 2.897 0.6410 -0.2402 -0.0366 +52139TIP3 H268025 1.726 2.405 2.880 1.5982 -0.0049 -0.2517 +52140TIP3 OH268026 3.727 4.421 22.545 -0.0985 0.2510 -0.4358 +52140TIP3 H168027 3.680 4.498 22.514 -2.4962 -0.5190 1.0560 +52140TIP3 H268028 3.706 4.415 22.638 0.5641 -1.8295 -0.3568 +52141TIP3 OH268029 0.252 6.706 21.305 -0.0935 -0.5865 0.4489 +52141TIP3 H168030 0.273 6.726 21.213 -0.2014 -0.2743 0.4920 +52141TIP3 H268031 0.280 6.615 21.316 -1.4281 -1.1303 -0.3068 +52142TIP3 OH268032 5.630 11.092 22.842 1.0624 0.1993 -0.0579 +52142TIP3 H168033 5.593 11.052 22.921 0.2517 -0.4646 -0.7520 +52142TIP3 H268034 5.725 11.086 22.854 0.9694 1.0697 1.3360 +52143TIP3 OH268035 2.962 3.623 1.564 -0.4775 0.3451 -0.1113 +52143TIP3 H168036 2.883 3.622 1.509 -0.2081 0.5874 -0.5106 +52143TIP3 H268037 2.963 3.710 1.604 -0.0622 0.5878 -0.6336 +52144TIP3 OH268038 8.294 4.192 2.589 0.4366 0.0699 -0.1340 +52144TIP3 H168039 8.358 4.127 2.618 0.9725 0.3660 -0.6465 +52144TIP3 H268040 8.214 4.142 2.575 1.4655 -0.9498 -2.9058 +52145TIP3 OH268041 3.295 7.556 0.149 -0.3748 -0.2627 0.3998 +52145TIP3 H168042 3.317 7.567 0.242 2.3088 -1.7888 0.0614 +52145TIP3 H268043 3.291 7.462 0.137 0.6694 -0.1275 -1.2799 +52146TIP3 OH268044 0.671 8.887 22.747 -0.6774 0.0750 -0.2777 +52146TIP3 H168045 0.686 8.926 22.661 1.0991 1.6181 0.6540 +52146TIP3 H268046 0.614 8.950 22.792 1.0614 0.9986 0.7483 +52147TIP3 OH268047 4.894 7.781 22.681 -0.5605 -0.5051 -0.2663 +52147TIP3 H168048 4.978 7.826 22.684 0.0033 -1.6237 1.3123 +52147TIP3 H268049 4.842 7.823 22.749 -1.7514 0.9441 -1.9459 +52148TIP3 OH268050 2.793 7.837 0.635 0.0841 0.2876 0.1945 +52148TIP3 H168051 2.713 7.841 0.688 -1.8375 0.3383 -2.4776 +52148TIP3 H268052 2.836 7.756 0.661 -0.3525 0.6813 2.3029 +52149TIP3 OH268053 1.013 2.080 1.739 0.5659 -0.7186 -0.5121 +52149TIP3 H168054 0.998 2.082 1.833 -0.0749 1.6059 -0.6172 +52149TIP3 H268055 0.937 2.035 1.703 -0.7320 1.0842 -0.1300 +52150TIP3 OH268056 9.405 2.541 20.755 -0.0096 -0.1615 0.3838 +52150TIP3 H168057 9.369 2.618 20.710 0.1125 0.2962 1.0560 +52150TIP3 H268058 9.462 2.500 20.690 0.5936 0.7994 0.2806 +52151TIP3 OH268059 9.654 10.655 20.919 -0.3215 0.1972 0.0775 +52151TIP3 H168060 9.599 10.648 20.840 -0.9264 3.1304 0.1388 +52151TIP3 H268061 9.743 10.666 20.885 -0.6562 2.1234 -0.3043 +52152TIP3 OH268062 2.278 11.532 4.117 0.3065 -0.0759 0.1189 +52152TIP3 H168063 2.351 11.488 4.161 -0.2115 -1.4686 -0.3695 +52152TIP3 H268064 2.225 11.461 4.081 -1.4082 0.9056 0.6139 +52153TIP3 OH268065 1.741 11.215 23.495 -0.4644 0.1567 -0.2434 +52153TIP3 H168066 1.822 11.266 23.492 0.1431 -0.6884 0.8667 +52153TIP3 H268067 1.671 11.279 23.504 0.1924 0.8370 0.0655 +52154TIP3 OH268068 4.056 0.812 22.479 -0.4037 1.1014 -0.2269 +52154TIP3 H168069 4.138 0.778 22.515 -1.0034 -1.4974 -1.1234 +52154TIP3 H268070 3.988 0.760 22.520 -1.3296 0.4852 -2.4145 +52155TIP3 OH268071 10.754 8.255 22.849 0.7719 -0.0060 -0.0386 +52155TIP3 H168072 10.769 8.343 22.882 -0.8787 -0.6123 2.6131 +52155TIP3 H268073 10.671 8.261 22.801 1.1246 0.0297 -0.6612 +52156TIP3 OH268074 9.603 0.804 22.863 -0.6390 -0.2227 -0.2369 +52156TIP3 H168075 9.585 0.840 22.950 0.7516 -1.0961 0.4342 +52156TIP3 H268076 9.621 0.881 22.808 -1.8659 0.3548 0.1375 +52157TIP3 OH268077 3.935 1.658 21.101 0.0299 -0.1871 -0.3631 +52157TIP3 H168078 3.913 1.732 21.045 -2.0865 -0.1538 0.4290 +52157TIP3 H268079 3.852 1.633 21.142 1.1500 -1.4126 1.2957 +52158TIP3 OH268080 0.130 11.512 1.215 -0.2130 -0.2516 0.2081 +52158TIP3 H168081 0.220 11.507 1.248 0.4372 1.8544 -0.9989 +52158TIP3 H268082 0.117 11.605 1.197 -3.1995 -0.2532 1.7402 +52159TIP3 OH268083 8.248 7.530 0.631 0.1842 0.0623 0.4152 +52159TIP3 H168084 8.160 7.494 0.626 0.3393 -0.1887 -0.9149 +52159TIP3 H268085 8.256 7.585 0.553 1.0982 0.3167 0.6787 +52160TIP3 OH268086 9.024 11.709 21.832 -0.2620 0.0787 -0.1029 +52160TIP3 H168087 8.963 11.650 21.788 1.6325 -0.8846 -1.5808 +52160TIP3 H268088 9.053 11.660 21.909 1.5115 -1.1456 -1.4680 +52161TIP3 OH268089 4.120 2.240 1.690 -0.2768 -0.1625 0.6224 +52161TIP3 H168090 4.096 2.147 1.690 -1.2947 0.0864 0.8442 +52161TIP3 H268091 4.215 2.240 1.678 -0.4265 -1.1831 -0.9687 +52162TIP3 OH268092 10.718 11.648 21.334 -0.3944 0.9741 0.1788 +52162TIP3 H168093 10.791 11.673 21.391 1.0260 -0.8638 -0.7272 +52162TIP3 H268094 10.688 11.731 21.296 1.2970 1.7916 0.5231 +52163TIP3 OH268095 9.862 0.167 20.891 0.2144 0.2662 0.2549 +52163TIP3 H168096 9.797 0.206 20.949 0.6820 3.0941 -0.9586 +52163TIP3 H268097 9.945 0.173 20.940 0.3992 1.5132 -0.1758 +52164TIP3 OH268098 7.384 5.877 2.515 0.4081 -0.8244 0.3490 +52164TIP3 H168099 7.290 5.891 2.515 0.5936 0.5185 0.1664 +52164TIP3 H268100 7.420 5.957 2.554 1.5967 -0.3086 -1.6549 +52165TIP3 OH268101 1.743 6.564 0.546 -0.4334 -0.0663 0.0872 +52165TIP3 H168102 1.701 6.519 0.472 -0.8829 0.8754 -0.2421 +52165TIP3 H268103 1.792 6.636 0.506 1.5878 -1.1600 0.4623 +52166TIP3 OH268104 7.860 6.815 22.847 -0.0632 -0.2118 0.2816 +52166TIP3 H168105 7.879 6.866 22.926 1.3833 0.0968 -0.2359 +52166TIP3 H268106 7.876 6.724 22.872 2.9096 0.0444 -0.2451 +52167TIP3 OH268107 8.079 10.086 1.167 -0.2439 -0.4804 -0.1787 +52167TIP3 H168108 8.020 10.044 1.105 -0.3662 2.4260 -2.2139 +52167TIP3 H268109 8.023 10.143 1.219 0.5312 1.5452 -1.4550 +52168TIP3 OH268110 10.965 8.822 0.109 -0.3245 0.1633 0.3286 +52168TIP3 H168111 10.979 8.748 0.051 -2.2655 -0.3752 0.4858 +52168TIP3 H268112 10.876 8.851 0.091 0.6708 3.1440 -0.4391 +52169TIP3 OH268113 9.154 10.819 2.240 -0.4994 -0.5467 -0.1902 +52169TIP3 H168114 9.085 10.806 2.175 0.0439 -1.3570 -0.6153 +52169TIP3 H268115 9.108 10.814 2.324 -0.9481 -1.1944 -0.4672 +52170TIP3 OH268116 6.484 9.913 1.039 -0.1976 -0.5538 -0.1998 +52170TIP3 H168117 6.420 9.949 1.101 0.1335 2.5674 -1.5018 +52170TIP3 H268118 6.432 9.875 0.969 -0.5700 -1.4142 0.5254 +52171TIP3 OH268119 3.462 6.994 2.687 0.0715 0.9822 -0.4677 +52171TIP3 H168120 3.413 7.057 2.738 0.2853 0.9755 -0.2537 +52171TIP3 H268121 3.552 7.026 2.689 -0.0833 1.5557 -1.7085 +52172TIP3 OH268122 2.182 5.730 19.400 0.3007 0.4055 -0.9721 +52172TIP3 H168123 2.149 5.656 19.451 1.1028 -0.0186 -1.0541 +52172TIP3 H268124 2.116 5.744 19.332 -0.7242 0.8979 0.0849 +52173TIP3 OH268125 6.773 9.099 1.588 0.2168 -0.0095 -0.2566 +52173TIP3 H168126 6.864 9.128 1.594 -0.1136 1.1927 -0.6331 +52173TIP3 H268127 6.777 9.003 1.588 1.5927 0.0190 -1.7272 +52174TIP3 OH268128 6.045 7.325 2.226 0.1111 -0.0042 -0.6642 +52174TIP3 H168129 6.090 7.320 2.142 1.2563 -1.1728 -0.0122 +52174TIP3 H268130 6.054 7.237 2.264 -0.8849 0.3347 0.4363 +52175TIP3 OH268131 4.028 9.671 21.405 0.1952 0.4426 -0.0229 +52175TIP3 H168132 3.997 9.601 21.348 0.9773 -0.1845 0.3054 +52175TIP3 H268133 4.112 9.696 21.368 -0.6362 2.1097 -0.8840 +52176TIP3 OH268134 5.626 9.863 21.416 -0.3639 0.0830 0.2512 +52176TIP3 H168135 5.690 9.807 21.461 -0.3862 -0.0851 0.0729 +52176TIP3 H268136 5.672 9.945 21.401 -0.6249 0.4481 1.3553 +52177TIP3 OH268137 11.210 10.058 21.488 0.3772 -0.0737 0.0010 +52177TIP3 H168138 11.207 10.116 21.564 -0.5383 0.2859 -0.2975 +52177TIP3 H268139 11.127 10.073 21.442 1.3062 0.4298 -1.5928 +52178TIP3 OH268140 1.469 10.590 1.918 0.4198 -0.4774 0.1716 +52178TIP3 H168141 1.453 10.671 1.869 -0.4464 -1.1270 -0.6345 +52178TIP3 H268142 1.382 10.554 1.936 0.7022 -0.3053 2.1571 +52179TIP3 OH268143 7.827 4.218 21.012 0.2965 0.1603 -0.3511 +52179TIP3 H168144 7.758 4.153 21.017 -1.0021 1.5670 1.1626 +52179TIP3 H268145 7.823 4.265 21.096 2.9629 0.4400 -0.2678 +52180TIP3 OH268146 9.556 2.946 0.349 -0.3309 0.3032 0.0203 +52180TIP3 H168147 9.598 2.983 0.271 1.1324 0.4353 0.8377 +52180TIP3 H268148 9.465 2.976 0.344 0.4474 2.8861 -0.0519 +52181TIP3 OH268149 9.437 3.966 1.718 0.0775 -0.7661 0.6341 +52181TIP3 H168150 9.436 4.012 1.634 -0.4570 -2.4786 -0.3539 +52181TIP3 H268151 9.384 4.020 1.776 1.8803 1.3412 0.4264 +52182TIP3 OH268152 6.508 3.360 1.649 0.5595 0.0720 0.7026 +52182TIP3 H168153 6.466 3.371 1.564 1.5912 -2.0252 -0.1539 +52182TIP3 H268154 6.496 3.444 1.693 0.4461 1.4009 -1.7070 +52183TIP3 OH268155 3.625 4.653 20.156 -0.2477 0.1235 0.2917 +52183TIP3 H168156 3.599 4.742 20.134 0.2157 0.0273 -0.7264 +52183TIP3 H268157 3.665 4.619 20.076 0.8770 -0.5151 1.0846 +52184TIP3 OH268158 4.681 3.795 21.884 0.0354 0.0978 0.0276 +52184TIP3 H168159 4.700 3.764 21.973 -0.3316 -2.5893 -0.7223 +52184TIP3 H268160 4.639 3.880 21.896 0.4426 0.0261 2.3736 +52185TIP3 OH268161 0.818 8.748 0.621 -0.1711 0.3203 0.5078 +52185TIP3 H168162 0.848 8.839 0.615 0.2217 0.4993 3.4621 +52185TIP3 H268163 0.732 8.748 0.578 0.1835 1.8812 -0.2805 +52186TIP3 OH268164 7.455 3.127 3.788 0.4692 -0.6459 0.0958 +52186TIP3 H168165 7.362 3.121 3.808 0.4536 0.8804 0.6265 +52186TIP3 H268166 7.459 3.151 3.695 0.3493 -1.1506 -0.0400 +52187TIP3 OH268167 9.086 4.528 21.633 -0.0152 0.6885 -0.2854 +52187TIP3 H168168 9.047 4.454 21.586 0.8334 1.2125 -1.8936 +52187TIP3 H268169 9.030 4.540 21.709 -1.5636 -0.1003 -1.2440 +52188TIP3 OH268170 2.865 9.269 19.275 0.3667 -0.2071 -0.0061 +52188TIP3 H168171 2.797 9.336 19.272 0.2762 -0.1907 1.6881 +52188TIP3 H268172 2.847 9.213 19.200 -0.7816 0.4908 -0.2753 +52189TIP3 OH268173 5.192 7.139 2.274 0.0141 0.4770 0.5787 +52189TIP3 H168174 5.226 7.062 2.228 -1.4670 0.1097 0.0577 +52189TIP3 H268175 5.247 7.145 2.353 -0.6766 -1.9532 1.3438 +52190TIP3 OH268176 8.093 10.061 20.934 -0.3739 -0.0430 -0.1235 +52190TIP3 H168177 8.083 10.118 21.011 -0.5009 0.1869 -0.3109 +52190TIP3 H268178 8.004 10.037 20.910 -0.2834 -1.1556 0.5711 +52191TIP3 OH268179 6.767 3.879 23.319 0.4281 0.2326 0.0444 +52191TIP3 H168180 6.711 3.951 23.346 -0.3707 0.1185 -1.2161 +52191TIP3 H268181 6.830 3.918 23.258 -1.7224 -0.5016 -2.8617 +52192TIP3 OH268182 6.561 5.290 22.134 -0.3253 -0.0907 -0.3456 +52192TIP3 H168183 6.566 5.203 22.095 -0.0885 -1.1261 1.8598 +52192TIP3 H268184 6.472 5.296 22.169 0.0463 0.0460 0.6030 +52193TIP3 OH268185 10.015 2.342 2.394 -0.3382 -0.2780 -0.4871 +52193TIP3 H168186 10.032 2.276 2.327 0.7816 1.3651 -1.9228 +52193TIP3 H268187 10.098 2.355 2.438 -0.1648 1.0848 -1.1427 +52194TIP3 OH268188 9.527 1.363 23.487 -0.0804 0.0445 0.4657 +52194TIP3 H168189 9.591 1.352 23.558 -1.0675 0.6846 1.4980 +52194TIP3 H268190 9.486 1.277 23.479 0.6885 -0.2896 -0.0006 +52195TIP3 OH268191 8.013 3.838 0.287 0.2509 0.2968 0.1407 +52195TIP3 H168192 8.097 3.873 0.317 -0.2067 0.7458 0.9385 +52195TIP3 H268193 7.956 3.844 0.364 0.0006 -1.7306 0.1798 +52196TIP3 OH268194 4.110 2.675 19.686 1.0319 -0.0457 -0.0703 +52196TIP3 H168195 4.150 2.608 19.631 0.4667 0.0135 -0.5738 +52196TIP3 H268196 4.104 2.636 19.773 -0.4676 -1.1509 -0.6321 +52197TIP3 OH268197 2.425 1.787 3.126 0.1319 -0.0004 -0.3211 +52197TIP3 H168198 2.341 1.744 3.138 0.7677 -1.3307 -0.4760 +52197TIP3 H268199 2.410 1.878 3.153 -0.9485 -0.5870 1.1533 +52198TIP3 OH268200 3.124 8.518 22.898 -0.0005 0.6948 -0.0022 +52198TIP3 H168201 3.108 8.458 22.971 0.2005 2.0334 1.1828 +52198TIP3 H268202 3.208 8.559 22.918 1.9626 -1.4658 -2.8429 +52199TIP3 OH268203 3.527 10.787 1.490 0.1479 0.2165 0.3443 +52199TIP3 H168204 3.582 10.842 1.435 -1.3156 0.4077 -1.0116 +52199TIP3 H268205 3.440 10.792 1.450 -0.4541 -1.5522 1.2979 +52200TIP3 OH268206 1.469 11.673 20.768 0.4077 0.4378 -0.1838 +52200TIP3 H168207 1.460 11.589 20.724 0.8319 -0.1614 0.8412 +52200TIP3 H268208 1.381 11.692 20.801 0.0721 0.9209 -1.2982 +52201TIP3 OH268209 4.287 0.334 3.418 -0.2039 0.0605 -0.4077 +52201TIP3 H168210 4.201 0.364 3.388 -0.6402 0.2237 0.9634 +52201TIP3 H268211 4.302 0.381 3.499 0.3570 -1.3276 0.3219 +52202TIP3 OH268212 6.797 7.312 2.493 0.1849 -0.1159 0.4336 +52202TIP3 H168213 6.737 7.247 2.457 -0.7936 1.4905 -0.9979 +52202TIP3 H268214 6.869 7.315 2.429 -1.1865 2.1962 -1.1547 +52203TIP3 OH268215 2.275 7.581 2.662 0.4316 0.1915 -0.2159 +52203TIP3 H168216 2.363 7.603 2.632 1.2312 -0.1708 1.6993 +52203TIP3 H268217 2.288 7.508 2.723 -1.3928 -0.9796 -1.1283 +52204TIP3 OH268218 1.303 8.659 19.144 0.2838 0.0144 0.0953 +52204TIP3 H168219 1.324 8.693 19.231 0.8453 -0.0652 -0.0096 +52204TIP3 H268220 1.268 8.572 19.161 0.6107 -0.0929 0.2266 +52205TIP3 OH268221 11.651 0.245 1.570 0.1693 0.0179 -0.0281 +52205TIP3 H168222 11.722 0.188 1.541 1.5094 1.4898 0.1942 +52205TIP3 H268223 11.643 0.228 1.663 1.1141 0.7006 0.2018 +52206TIP3 OH268224 6.843 9.044 4.018 -0.1818 0.3867 -0.2432 +52206TIP3 H168225 6.860 9.136 4.034 0.2993 0.2442 0.1033 +52206TIP3 H268226 6.930 9.006 4.001 -0.3843 0.0211 -0.4828 +52207TIP3 OH268227 11.221 8.395 0.366 -0.1037 -0.3976 0.0742 +52207TIP3 H168228 11.217 8.363 0.276 0.5330 1.7257 -0.7790 +52207TIP3 H268229 11.307 8.367 0.397 0.0475 -0.3621 -0.3029 +52208TIP3 OH268230 4.342 11.157 1.975 0.3065 0.1450 -0.1171 +52208TIP3 H168231 4.313 11.069 1.998 0.3142 0.4514 1.1806 +52208TIP3 H268232 4.272 11.215 2.007 0.3638 0.6265 -0.8257 +52209TIP3 OH268233 3.082 10.427 21.945 0.4202 0.0185 -0.4086 +52209TIP3 H168234 3.124 10.471 21.872 3.3633 0.7628 1.5474 +52209TIP3 H268235 3.149 10.426 22.014 -2.0213 -1.0299 2.1334 +52210TIP3 OH268236 4.890 6.661 4.448 -0.0198 -0.4090 0.0307 +52210TIP3 H168237 4.905 6.566 4.440 -0.5956 -0.7980 2.5944 +52210TIP3 H268238 4.971 6.695 4.486 0.7401 0.4284 -2.2178 +52211TIP3 OH268239 10.222 2.597 2.473 -0.4197 -0.0921 0.2657 +52211TIP3 H168240 10.215 2.502 2.488 0.2720 -0.2666 -0.4177 +52211TIP3 H268241 10.184 2.610 2.387 -1.7442 0.4664 0.9179 +52212TIP3 OH268242 5.202 1.178 1.760 -0.5552 0.1943 0.1490 +52212TIP3 H168243 5.112 1.172 1.791 -0.2756 0.0168 0.9594 +52212TIP3 H268244 5.250 1.216 1.833 0.0745 0.0377 -0.1748 +52213TIP3 OH268245 6.848 8.984 3.724 -0.0198 0.4827 -0.2439 +52213TIP3 H168246 6.939 9.011 3.716 -0.6164 2.2327 -1.7961 +52213TIP3 H268247 6.825 9.004 3.815 0.5321 2.1242 -0.4413 +52214TIP3 OH268248 0.280 2.670 0.034 0.5500 -0.3138 0.0043 +52214TIP3 H168249 0.325 2.705 0.111 -1.7100 -0.6495 1.5546 +52214TIP3 H268250 0.270 2.576 0.053 0.2311 -0.4605 -0.8464 +52215TIP3 OH268251 10.885 11.349 21.451 0.4536 -0.4312 -0.3115 +52215TIP3 H168252 10.941 11.272 21.443 1.8572 0.6900 -1.9166 +52215TIP3 H268253 10.926 11.415 21.395 -0.9779 1.3368 0.6061 +52216TIP3 OH268254 6.873 5.683 1.453 0.0782 0.2064 -0.7428 +52216TIP3 H168255 6.801 5.743 1.472 -0.4490 0.0001 -2.0168 +52216TIP3 H268256 6.951 5.739 1.457 -0.0664 0.3394 1.0843 +52217TIP3 OH268257 9.948 8.096 21.079 0.0875 0.4584 0.3169 +52217TIP3 H168258 9.860 8.116 21.110 0.0436 -0.9495 1.1960 +52217TIP3 H268259 9.985 8.038 21.146 2.0853 1.8316 0.5070 +52218TIP3 OH268260 10.838 7.508 22.075 -0.6591 -0.3094 -0.2082 +52218TIP3 H168261 10.787 7.540 22.150 -0.1092 -0.6168 0.3108 +52218TIP3 H268262 10.905 7.452 22.115 0.2226 0.2575 -0.8475 +52219TIP3 OH268263 6.584 4.548 1.112 0.3484 0.7781 -0.6905 +52219TIP3 H168264 6.563 4.639 1.094 -0.3162 0.8421 0.3451 +52219TIP3 H268265 6.507 4.499 1.084 0.7343 0.5241 -1.3185 +52220TIP3 OH268266 9.185 0.735 22.726 -0.3204 -0.3329 1.0702 +52220TIP3 H168267 9.139 0.765 22.804 -0.2405 1.1829 0.5698 +52220TIP3 H268268 9.224 0.652 22.752 -2.3105 -1.0833 1.8791 +52221TIP3 OH268269 6.453 3.058 22.931 0.2416 -0.0929 0.4775 +52221TIP3 H168270 6.395 3.133 22.943 1.4528 0.8700 0.5031 +52221TIP3 H268271 6.538 3.088 22.963 1.4400 -0.4986 -2.0460 +52222TIP3 OH268272 0.457 7.578 1.474 0.2152 0.0603 0.1236 +52222TIP3 H168273 0.466 7.550 1.383 -0.8613 -1.6673 0.5158 +52222TIP3 H268274 0.524 7.529 1.522 -0.9745 -1.0944 0.6503 +52223TIP3 OH268275 5.471 8.587 23.395 0.2692 0.4968 0.4794 +52223TIP3 H168276 5.461 8.521 23.463 -0.2777 -0.7917 -0.8028 +52223TIP3 H268277 5.407 8.655 23.417 -0.3723 -0.2280 0.8696 +52224TIP3 OH268278 9.128 10.001 1.917 0.3007 0.1673 0.1807 +52224TIP3 H168279 9.047 9.956 1.891 0.3746 0.4331 -0.5395 +52224TIP3 H268280 9.098 10.085 1.950 0.3685 1.0139 -1.7816 +52225TIP3 OH268281 10.887 5.057 0.287 0.6818 0.7038 -0.4448 +52225TIP3 H168282 10.933 5.057 0.371 -0.1312 -0.1437 0.0307 +52225TIP3 H268283 10.801 5.019 0.308 0.8321 -0.4801 -1.8520 +52226TIP3 OH268284 4.748 9.988 1.910 0.2175 -0.2090 0.0656 +52226TIP3 H168285 4.778 10.075 1.883 2.0215 -0.2703 1.6608 +52226TIP3 H268286 4.686 10.005 1.980 0.2468 -0.1877 0.0867 +52227TIP3 OH268287 10.521 1.805 20.945 0.2071 0.1179 -0.1212 +52227TIP3 H168288 10.564 1.888 20.923 -0.5807 1.0931 1.8013 +52227TIP3 H268289 10.468 1.785 20.867 1.8202 0.4088 -1.3458 +52228TIP3 OH268290 8.162 3.257 23.410 0.0812 0.1829 -0.3307 +52228TIP3 H168291 8.067 3.250 23.400 0.1097 -1.3779 0.2816 +52228TIP3 H268292 8.176 3.261 23.505 0.6172 0.6376 -0.4215 +52229TIP3 OH268293 0.961 2.012 3.711 0.1613 -0.0383 -0.4854 +52229TIP3 H168294 0.943 2.104 3.691 -1.2320 0.3994 2.3892 +52229TIP3 H268295 0.955 2.006 3.806 -0.0015 -3.1689 -0.5979 +52230TIP3 OH268296 2.734 9.453 1.902 -0.4833 0.2506 0.2192 +52230TIP3 H168297 2.670 9.382 1.900 1.2730 -1.4310 0.7623 +52230TIP3 H268298 2.765 9.461 1.812 -0.3551 -0.0193 0.2369 +52231TIP3 OH268299 6.414 6.240 20.138 0.1203 0.1605 -0.2181 +52231TIP3 H168300 6.335 6.190 20.160 1.1800 -1.7759 -0.6153 +52231TIP3 H268301 6.381 6.319 20.095 -1.6345 -2.1600 -3.6151 +52232TIP3 OH268302 5.681 5.950 19.812 -0.1414 -0.7298 0.2640 +52232TIP3 H168303 5.733 6.015 19.765 -0.8500 0.2912 0.8569 +52232TIP3 H268304 5.607 5.931 19.754 0.2810 -1.3352 -0.0886 +52233TIP3 OH268305 5.961 6.094 1.019 -0.8052 -0.2213 0.1753 +52233TIP3 H168306 6.056 6.083 1.017 -0.9114 -1.1380 -1.1794 +52233TIP3 H268307 5.949 6.189 1.014 0.0300 -0.0224 1.4149 +52234TIP3 OH268308 11.123 11.468 20.367 0.6594 -0.7762 -0.0494 +52234TIP3 H168309 11.171 11.452 20.449 -0.7671 -0.0924 0.9542 +52234TIP3 H268310 11.102 11.562 20.370 -1.5237 -1.2172 0.0074 +52235TIP3 OH268311 0.544 2.872 20.818 -0.0729 0.1462 0.2332 +52235TIP3 H168312 0.567 2.836 20.732 -0.8988 -0.4142 0.2327 +52235TIP3 H268313 0.625 2.867 20.869 0.0763 -0.8208 -0.0765 +52236TIP3 OH268314 1.247 4.733 0.368 -0.2715 0.1914 -0.1281 +52236TIP3 H168315 1.240 4.806 0.430 -0.4964 0.4317 -0.4355 +52236TIP3 H268316 1.332 4.746 0.325 -0.1373 0.0518 0.0900 +52237TIP3 OH268317 9.743 1.460 22.871 0.3943 0.1479 0.3357 +52237TIP3 H168318 9.789 1.488 22.792 -0.8191 1.0814 -0.0660 +52237TIP3 H268319 9.692 1.384 22.844 -0.5694 0.8877 0.0127 +52238TIP3 OH268320 6.499 6.653 1.032 -0.5765 0.0657 0.1514 +52238TIP3 H168321 6.409 6.621 1.042 -0.3789 -0.3709 0.5128 +52238TIP3 H268322 6.544 6.585 0.982 -0.6771 0.7068 -0.8567 +52239TIP3 OH268323 6.212 6.883 5.041 0.2201 -0.5709 0.8678 +52239TIP3 H168324 6.213 6.968 4.997 0.9238 -1.1607 -0.2886 +52239TIP3 H268325 6.280 6.891 5.109 0.8562 -0.4619 0.2357 +52240TIP3 OH268326 7.587 6.548 20.061 0.3433 -0.0129 0.1957 +52240TIP3 H168327 7.635 6.629 20.079 0.8411 0.0136 -1.0837 +52240TIP3 H268328 7.518 6.575 19.999 -1.3442 -0.0603 1.9594 +52241TIP3 OH268329 7.176 1.598 19.599 0.0657 -0.7767 0.5595 +52241TIP3 H168330 7.104 1.657 19.574 1.2714 0.4000 -0.2586 +52241TIP3 H268331 7.152 1.514 19.561 -0.1891 -0.0433 -0.9980 +52242TIP3 OH268332 7.286 1.565 3.527 -0.0277 -0.4695 -0.1100 +52242TIP3 H168333 7.304 1.659 3.527 1.4271 -0.7160 0.4956 +52242TIP3 H268334 7.371 1.525 3.547 -0.5317 -1.9338 -0.8140 +52243TIP3 OH268335 5.133 9.665 2.767 0.2191 -0.4067 -0.2432 +52243TIP3 H168336 5.061 9.711 2.810 1.2889 0.0262 1.1586 +52243TIP3 H268337 5.102 9.651 2.677 -1.6676 -0.4208 0.3675 +52244TIP3 OH268338 2.658 9.039 22.464 -0.7103 0.0110 -0.1115 +52244TIP3 H168339 2.728 9.054 22.528 1.6156 -1.6735 -2.0807 +52244TIP3 H268340 2.615 9.124 22.456 1.0145 1.0916 1.2927 +52245TIP3 OH268341 10.608 8.920 0.673 0.5613 -0.8257 -0.2747 +52245TIP3 H168342 10.593 8.920 0.767 -2.4324 -0.2094 -0.6363 +52245TIP3 H268343 10.660 8.998 0.656 -1.2175 0.6299 0.6514 +52246TIP3 OH268344 7.056 3.822 3.067 -0.2557 -0.0752 -0.0752 +52246TIP3 H168345 7.056 3.917 3.082 0.1976 0.0228 -0.6725 +52246TIP3 H268346 6.964 3.797 3.074 -0.1861 0.0546 2.2113 +52247TIP3 OH268347 10.474 7.143 20.755 -0.0218 -0.2699 -0.3794 +52247TIP3 H168348 10.477 7.053 20.787 0.1121 -0.2638 -0.3741 +52247TIP3 H268349 10.542 7.146 20.688 0.9389 0.2174 0.6001 +52248TIP3 OH268350 2.303 0.633 0.585 -0.3862 -0.2139 -0.2558 +52248TIP3 H168351 2.393 0.634 0.554 0.0718 -2.0069 0.8356 +52248TIP3 H268352 2.253 0.592 0.514 0.0648 -1.1829 -0.0370 +52249TIP3 OH268353 5.004 6.814 0.712 -0.5966 -0.3194 0.7104 +52249TIP3 H168354 5.039 6.728 0.737 -0.6794 0.1723 2.7081 +52249TIP3 H268355 4.945 6.838 0.784 -0.2582 1.5839 0.4113 +52250TIP3 OH268356 0.196 8.275 4.111 0.0392 0.4697 -0.1534 +52250TIP3 H168357 0.242 8.341 4.163 1.6696 -0.9452 0.3216 +52250TIP3 H268358 0.264 8.238 4.054 -0.6416 -1.1977 0.0401 +52251TIP3 OH268359 10.389 9.517 2.057 0.0964 0.6880 -0.3404 +52251TIP3 H168360 10.392 9.544 2.149 1.3598 0.0354 -0.1620 +52251TIP3 H268361 10.467 9.558 2.018 0.5477 -0.4573 -0.6863 +52252TIP3 OH268362 2.409 0.775 1.761 -0.3902 -0.0860 -0.3828 +52252TIP3 H168363 2.425 0.852 1.706 0.8245 -0.2235 -0.2406 +52252TIP3 H268364 2.493 0.758 1.804 -1.2765 -0.0314 1.4774 +52253TIP3 OH268365 11.374 0.087 2.138 -0.1309 -0.0931 0.2412 +52253TIP3 H168366 11.345 0.177 2.124 1.9125 0.5087 -0.4763 +52253TIP3 H268367 11.318 0.035 2.080 1.5501 1.2620 -2.8816 +52254TIP3 OH268368 1.239 2.072 3.502 -0.7390 0.2939 -0.8469 +52254TIP3 H168369 1.212 2.107 3.587 0.0429 -0.0914 -0.4342 +52254TIP3 H268370 1.172 2.008 3.480 0.4291 -1.5941 0.7718 +52255TIP3 OH268371 9.826 5.246 21.886 0.5345 -0.4074 0.0807 +52255TIP3 H168372 9.882 5.323 21.879 -0.3343 0.6432 3.1278 +52255TIP3 H268373 9.883 5.172 21.865 1.9533 0.9104 -0.8119 +52256TIP3 OH268374 2.038 10.555 19.750 -0.2955 0.2687 -0.2135 +52256TIP3 H168375 1.995 10.492 19.692 1.9107 -0.5327 -1.0592 +52256TIP3 H268376 1.968 10.617 19.773 -1.6089 -0.2484 -2.4907 +52257TIP3 OH268377 8.592 6.574 0.774 -0.9943 0.5773 0.3179 +52257TIP3 H168378 8.637 6.627 0.709 1.9357 -2.4616 -0.3882 +52257TIP3 H268379 8.516 6.538 0.728 -0.4329 0.5433 -0.5965 +52258TIP3 OH268380 11.383 8.328 2.777 0.1604 -0.5081 -0.0575 +52258TIP3 H168381 11.364 8.290 2.863 2.8741 -0.2842 0.7478 +52258TIP3 H268382 11.393 8.253 2.719 0.6524 -0.8160 0.4058 +52259TIP3 OH268383 0.203 11.561 22.866 0.1388 0.1058 -0.1401 +52259TIP3 H168384 0.259 11.510 22.808 1.3471 1.3283 -0.0886 +52259TIP3 H268385 0.118 11.516 22.863 1.5802 -3.0052 1.3573 +52260TIP3 OH268386 0.058 0.204 21.499 -0.6238 0.4168 -0.8146 +52260TIP3 H168387 -0.010 0.201 21.431 -0.6196 0.1825 -0.8089 +52260TIP3 H268388 0.009 0.215 21.580 -0.7051 -0.3763 -0.7423 +52261TIP3 OH268389 2.666 0.229 20.633 -0.0821 0.1543 -0.9488 +52261TIP3 H168390 2.728 0.285 20.680 -1.1728 0.8543 -0.3044 +52261TIP3 H268391 2.716 0.151 20.611 0.5850 -0.0580 1.0933 +52262TIP3 OH268392 3.245 8.565 2.555 0.5161 -0.2472 0.4260 +52262TIP3 H168393 3.217 8.647 2.513 -1.1606 -0.0648 1.7893 +52262TIP3 H268394 3.290 8.592 2.634 1.8419 -0.6353 -0.1676 +52263TIP3 OH268395 6.912 11.324 1.567 -0.0282 -0.0921 -0.3569 +52263TIP3 H168396 6.897 11.401 1.622 -0.3324 -1.0212 0.8850 +52263TIP3 H268397 6.998 11.339 1.529 -1.5280 2.6221 -3.1216 +52264TIP3 OH268398 7.806 4.989 1.357 -0.6024 0.0564 -0.4283 +52264TIP3 H168399 7.768 4.909 1.320 -0.3187 -0.9025 1.2505 +52264TIP3 H268400 7.731 5.047 1.372 -0.8804 -0.1214 -1.0999 +52265TIP3 OH268401 2.579 1.678 3.775 0.1939 0.2175 0.0673 +52265TIP3 H168402 2.578 1.648 3.866 0.1594 1.1618 0.3874 +52265TIP3 H268403 2.597 1.772 3.780 -0.4033 0.4029 -0.8657 +52266TIP3 OH268404 11.668 5.777 20.443 0.2219 0.2650 0.4907 +52266TIP3 H168405 11.653 5.820 20.359 0.6571 1.2559 0.9071 +52266TIP3 H268406 11.698 5.689 20.419 -1.9196 -0.2927 -0.3658 +52267TIP3 OH268407 11.309 7.276 22.136 0.5543 -0.7887 0.2837 +52267TIP3 H168408 11.283 7.317 22.053 -0.9823 -0.4437 0.9192 +52267TIP3 H268409 11.299 7.182 22.120 -2.0912 -0.6681 0.7657 +52268TIP3 OH268410 2.696 6.581 22.712 0.2753 0.5916 -0.0429 +52268TIP3 H168411 2.732 6.647 22.771 -0.2530 0.5834 0.2965 +52268TIP3 H268412 2.648 6.632 22.646 0.5672 0.5845 -0.2614 +52269TIP3 OH268413 4.610 10.213 3.152 -0.2972 0.2209 -0.2932 +52269TIP3 H168414 4.612 10.192 3.058 -2.8888 0.2423 -0.4256 +52269TIP3 H268415 4.613 10.127 3.195 -1.6967 0.0222 -0.5299 +52270TIP3 OH268416 6.967 7.250 0.038 0.0319 -0.3890 0.5323 +52270TIP3 H168417 6.917 7.248 0.120 -0.1465 0.5703 0.4565 +52270TIP3 H268418 6.925 7.184 -0.017 0.8869 -1.8829 1.6149 +52271TIP3 OH268419 1.183 0.261 20.041 0.3639 0.2856 -0.1138 +52271TIP3 H168420 1.112 0.202 20.064 -0.1723 0.8646 -0.2671 +52271TIP3 H268421 1.213 0.296 20.125 1.8827 -1.5174 0.1768 +52272TIP3 OH268422 6.723 5.484 22.021 0.6567 -0.5502 0.2936 +52272TIP3 H168423 6.658 5.413 22.024 0.6933 -0.5747 0.5782 +52272TIP3 H268424 6.738 5.506 22.113 -0.6201 0.9813 0.1840 +52273TIP3 OH268425 6.621 8.516 1.465 0.1549 0.1356 0.3493 +52273TIP3 H168426 6.694 8.529 1.404 -0.1812 1.2203 0.1611 +52273TIP3 H268427 6.560 8.586 1.445 0.0762 0.5915 2.0115 +52274TIP3 OH268428 0.543 6.022 22.572 -0.1957 -0.4402 -0.0579 +52274TIP3 H168429 0.565 6.108 22.536 -0.0211 -1.9253 -3.9337 +52274TIP3 H268430 0.619 5.998 22.625 0.5319 1.0238 -0.3771 +52275TIP3 OH268431 1.486 3.588 0.280 -0.4723 0.3422 0.4714 +52275TIP3 H168432 1.504 3.495 0.268 0.2758 0.7978 -2.6981 +52275TIP3 H268433 1.396 3.599 0.251 -0.2746 0.7442 0.0053 +52276TIP3 OH268434 0.678 7.251 2.476 0.0815 -0.2010 -0.0865 +52276TIP3 H168435 0.584 7.236 2.492 -0.2254 3.1999 2.4473 +52276TIP3 H268436 0.720 7.215 2.554 0.8564 -0.9701 -0.8390 +52277TIP3 OH268437 9.810 1.351 22.430 0.1428 -0.0435 -0.2385 +52277TIP3 H168438 9.840 1.288 22.365 -1.9199 0.3764 -1.6954 +52277TIP3 H268439 9.857 1.327 22.510 0.2141 -2.7450 -0.9917 +52278TIP3 OH268440 8.549 2.636 22.986 0.3746 0.1489 0.4930 +52278TIP3 H168441 8.573 2.605 22.898 -0.0728 1.2245 -0.0279 +52278TIP3 H268442 8.495 2.714 22.970 -3.3100 -1.9224 1.5588 +52279TIP3 OH268443 5.343 3.345 4.050 -0.3002 0.6586 -0.2607 +52279TIP3 H168444 5.374 3.259 4.021 -1.0856 0.1484 0.3463 +52279TIP3 H268445 5.280 3.325 4.120 -0.6774 1.7192 -0.2765 +52280TIP3 OH268446 2.296 6.483 21.342 -0.6054 -0.6456 0.7789 +52280TIP3 H168447 2.266 6.480 21.433 -2.4826 -0.2265 0.2138 +52280TIP3 H268448 2.300 6.576 21.320 0.9920 -0.6861 0.7503 +52281TIP3 OH268449 6.263 4.437 21.872 0.3432 -0.7457 -0.0338 +52281TIP3 H168450 6.248 4.505 21.806 0.7781 0.0674 0.6897 +52281TIP3 H268451 6.358 4.431 21.879 0.3192 -1.6417 -0.2915 +52282TIP3 OH268452 8.364 0.020 2.281 0.6743 0.4012 -0.0965 +52282TIP3 H168453 8.436 0.042 2.222 1.2134 -2.6216 -0.7181 +52282TIP3 H268454 8.405 0.015 2.368 0.6626 1.1686 -0.0419 +52283TIP3 OH268455 9.445 9.890 2.698 0.2141 0.0427 -0.5937 +52283TIP3 H168456 9.356 9.854 2.705 -0.0603 0.5287 -1.4518 +52283TIP3 H268457 9.481 9.881 2.786 0.1191 -2.2275 -0.7196 +52284TIP3 OH268458 10.379 0.381 1.455 0.0369 -0.5491 0.2750 +52284TIP3 H168459 10.327 0.334 1.520 -2.8894 1.2744 -0.5340 +52284TIP3 H268460 10.316 0.440 1.412 2.0385 -0.7226 -3.3176 +52285TIP3 OH268461 9.879 1.646 0.692 0.4031 0.1034 -0.8942 +52285TIP3 H168462 9.890 1.569 0.748 2.8736 0.3012 -0.9902 +52285TIP3 H268463 9.824 1.616 0.620 -2.0404 -0.4300 1.0326 +52286TIP3 OH268464 9.512 6.326 1.825 -0.1698 -0.0585 -0.0506 +52286TIP3 H168465 9.483 6.237 1.806 -0.0589 -0.2238 0.5335 +52286TIP3 H268466 9.470 6.348 1.908 1.3747 -0.3257 0.8470 +52287TIP3 OH268467 2.495 8.908 21.537 -0.2812 -0.0880 0.2198 +52287TIP3 H168468 2.454 8.990 21.509 0.2166 -0.3620 -1.4613 +52287TIP3 H268469 2.503 8.857 21.456 -0.1985 -1.6305 1.1640 +52288TIP3 OH268470 6.435 7.708 21.667 0.0005 -0.1772 0.1592 +52288TIP3 H168471 6.467 7.795 21.643 -1.2578 0.0269 -0.8724 +52288TIP3 H268472 6.397 7.719 21.754 -0.5484 0.4087 -0.1521 +52289TIP3 OH268473 5.874 2.036 22.887 -0.1883 -0.4417 -0.1013 +52289TIP3 H168474 5.914 2.101 22.945 -1.8617 0.5477 0.0263 +52289TIP3 H268475 5.944 1.975 22.866 0.8296 0.0299 1.7624 +52290TIP3 OH268476 1.114 9.908 21.715 -0.4897 -0.5446 -0.0332 +52290TIP3 H168477 1.171 9.955 21.776 0.7676 -0.6325 -1.1048 +52290TIP3 H268478 1.158 9.824 21.701 -1.6084 -1.1980 0.1714 +52291TIP3 OH268479 5.634 11.046 1.760 -0.1093 0.2421 -0.1808 +52291TIP3 H168480 5.648 11.141 1.755 0.8079 0.1801 0.8763 +52291TIP3 H268481 5.646 11.025 1.853 -2.1122 -0.6438 -0.0599 +52292TIP3 OH268482 6.625 3.301 3.336 -0.3891 0.1547 0.0993 +52292TIP3 H168483 6.698 3.333 3.283 0.2438 0.1541 0.9488 +52292TIP3 H268484 6.561 3.372 3.334 -0.0338 0.4754 -0.0069 +52293TIP3 OH268485 1.314 7.290 3.850 -0.4035 0.0031 0.3502 +52293TIP3 H168486 1.271 7.241 3.921 0.1050 -1.3577 -0.2323 +52293TIP3 H268487 1.395 7.322 3.889 -0.0202 -0.9290 0.3444 +52294TIP3 OH268488 11.583 5.141 2.403 0.0920 0.5271 0.3498 +52294TIP3 H168489 11.651 5.167 2.341 0.5450 1.4287 1.2014 +52294TIP3 H268490 11.518 5.096 2.349 1.1380 0.0489 -0.5448 +52295TIP3 OH268491 1.944 11.109 1.471 0.5994 0.0667 0.2052 +52295TIP3 H168492 2.008 11.160 1.421 -0.5318 1.2331 -0.1141 +52295TIP3 H268493 1.916 11.040 1.411 0.3751 0.5302 -0.2280 +52296TIP3 OH268494 5.772 0.227 22.456 -0.5766 0.0527 -0.2515 +52296TIP3 H168495 5.697 0.202 22.511 -1.2755 0.7308 -0.8654 +52296TIP3 H268496 5.765 0.171 22.379 1.2192 -1.9124 0.9071 +52297TIP3 OH268497 8.427 11.196 1.529 0.0459 -0.0223 0.1579 +52297TIP3 H168498 8.334 11.201 1.551 -0.1856 -0.1054 -0.7307 +52297TIP3 H268499 8.439 11.263 1.462 0.3049 -0.9540 -0.7594 +52298TIP3 OH268500 9.741 9.614 20.442 0.6265 0.3047 0.0254 +52298TIP3 H168501 9.658 9.621 20.489 0.4514 -2.0123 0.1420 +52298TIP3 H268502 9.726 9.661 20.360 -0.2117 1.3566 0.7493 +52299TIP3 OH268503 0.851 0.462 2.537 -0.4866 0.0462 0.3281 +52299TIP3 H168504 0.842 0.416 2.621 -1.7020 0.1800 0.2879 +52299TIP3 H268505 0.853 0.555 2.561 -1.7309 0.1345 0.1780 +52300TIP3 OH268506 9.980 11.695 1.632 -0.1269 -0.1438 1.3410 +52300TIP3 H168507 10.015 11.621 1.682 1.8893 0.6088 1.1253 +52300TIP3 H268508 10.003 11.677 1.541 -0.5475 0.2457 1.1516 +52301TIP3 OH268509 5.023 5.518 21.029 -0.2162 0.2955 0.2952 +52301TIP3 H168510 4.965 5.492 20.957 -1.2180 0.2485 1.0976 +52301TIP3 H268511 5.095 5.564 20.986 -0.9784 0.5841 -0.7089 +52302TIP3 OH268512 1.299 0.157 3.223 0.7840 0.4510 0.0546 +52302TIP3 H168513 1.336 0.221 3.162 2.0003 -1.5996 -1.4623 +52302TIP3 H268514 1.330 0.185 3.309 1.4755 1.7412 -0.5863 +52303TIP3 OH268515 4.437 1.151 21.173 -0.6382 -0.1487 0.9698 +52303TIP3 H168516 4.503 1.153 21.104 -1.1124 1.4337 0.4995 +52303TIP3 H268517 4.484 1.179 21.251 -0.8246 1.5606 0.5143 +52304TIP3 OH268518 11.310 10.077 1.188 -0.9768 0.7090 0.2832 +52304TIP3 H168519 11.366 10.007 1.152 -3.1623 -0.4431 -1.1373 +52304TIP3 H268520 11.325 10.074 1.282 -2.7642 -3.5266 0.6650 +52305TIP3 OH268521 0.358 6.645 2.450 -0.1684 0.0698 0.2498 +52305TIP3 H168522 0.292 6.576 2.445 0.5505 -0.5664 -1.0603 +52305TIP3 H268523 0.365 6.678 2.360 1.1518 0.2463 0.3947 +52306TIP3 OH268524 3.487 8.658 22.094 -0.1591 -0.9852 -0.1021 +52306TIP3 H168525 3.471 8.582 22.038 -1.0290 -0.8143 -0.1123 +52306TIP3 H268526 3.408 8.664 22.149 0.6563 -1.1354 1.1352 +52307TIP3 OH268527 3.214 7.596 20.412 0.0201 -0.0795 -0.6829 +52307TIP3 H168528 3.172 7.528 20.464 2.0393 -0.8805 -0.0019 +52307TIP3 H268529 3.262 7.549 20.344 0.4952 0.7330 -0.9275 +52308TIP3 OH268530 7.874 11.171 22.019 0.0227 0.1869 -0.7513 +52308TIP3 H168531 7.818 11.230 22.069 -0.7498 -1.6493 0.6566 +52308TIP3 H268532 7.818 11.141 21.947 -0.0354 0.1390 -0.6864 +52309TIP3 OH268533 5.809 0.014 20.537 0.1593 0.3049 -0.1180 +52309TIP3 H168534 5.734 0.067 20.567 -0.5134 -1.0854 0.7596 +52309TIP3 H268535 5.810 0.026 20.442 -1.2951 0.2289 -0.1673 +52310TIP3 OH268536 0.555 4.096 20.744 -0.4237 0.3770 -0.0267 +52310TIP3 H168537 0.487 4.137 20.798 0.3914 0.6127 0.8553 +52310TIP3 H268538 0.630 4.088 20.803 0.2454 -0.0778 -0.9190 +52311TIP3 OH268539 0.687 6.037 2.145 -0.0455 -0.2097 -0.0818 +52311TIP3 H168540 0.762 6.085 2.108 -0.4374 1.4434 1.1338 +52311TIP3 H268541 0.637 6.009 2.069 1.0747 -0.1176 -0.8786 +52312TIP3 OH268542 9.433 5.623 20.359 0.0105 0.2129 0.3478 +52312TIP3 H168543 9.367 5.556 20.340 -0.1145 0.8599 -1.7787 +52312TIP3 H268544 9.517 5.578 20.349 -0.0764 0.2791 -0.8488 +52313TIP3 OH268545 9.128 6.259 22.523 0.1198 -0.6223 -0.0016 +52313TIP3 H168546 9.057 6.298 22.573 -0.9623 -2.0243 -0.3941 +52313TIP3 H268547 9.126 6.304 22.439 1.2782 1.0072 0.7796 +52314TIP3 OH268548 11.149 7.768 0.881 -0.3074 -0.7316 -0.5588 +52314TIP3 H168549 11.156 7.766 0.976 -0.2000 -2.9762 -0.5555 +52314TIP3 H268550 11.150 7.861 0.858 0.2512 -0.1707 1.5722 +52315TIP3 OH268551 6.622 9.421 0.732 -0.1217 0.0841 -0.0347 +52315TIP3 H168552 6.690 9.462 0.678 0.4741 0.6321 1.0948 +52315TIP3 H268553 6.661 9.415 0.819 -0.8660 -1.2680 0.2381 +52316TIP3 OH268554 8.023 6.287 23.548 0.0353 -0.1084 -0.1893 +52316TIP3 H168555 7.942 6.248 23.517 0.2608 -0.4011 -0.4086 +52316TIP3 H268556 8.019 6.378 23.518 0.4733 -0.5054 -1.5027 +52317TIP3 OH268557 2.658 8.844 1.480 -0.3200 0.0475 -0.3366 +52317TIP3 H168558 2.683 8.758 1.445 -0.9353 -0.5539 0.6231 +52317TIP3 H268559 2.723 8.905 1.445 0.1772 -0.8299 -0.9730 +52318TIP3 OH268560 5.491 8.055 1.756 0.2388 0.3538 -0.5532 +52318TIP3 H168561 5.532 8.142 1.751 -1.0410 0.9570 -1.2089 +52318TIP3 H268562 5.398 8.073 1.749 -0.0039 -1.1414 -1.4904 +52319TIP3 OH268563 5.628 9.729 20.951 -0.4875 -0.0631 -0.2723 +52319TIP3 H168564 5.695 9.789 20.918 -0.1246 0.2959 1.0441 +52319TIP3 H268565 5.660 9.642 20.926 -0.4660 0.2143 -1.2420 +52320TIP3 OH268566 2.126 7.766 20.468 -0.4313 -0.5862 -0.0707 +52320TIP3 H168567 2.089 7.788 20.383 1.2808 -2.5254 -1.4458 +52320TIP3 H268568 2.208 7.816 20.472 0.1732 -1.5219 -0.2427 +52321TIP3 OH268569 2.781 8.853 22.265 0.2590 -0.1522 -0.1059 +52321TIP3 H168570 2.755 8.841 22.173 -0.3173 2.1026 -0.2990 +52321TIP3 H268571 2.708 8.898 22.305 0.4482 -1.2263 1.5494 +52322TIP3 OH268572 4.997 2.453 0.449 -0.1478 0.0835 0.5152 +52322TIP3 H168573 5.021 2.373 0.402 2.1166 1.1647 -0.2921 +52322TIP3 H268574 4.921 2.428 0.501 -0.2871 -2.2429 -0.6803 +52323TIP3 OH268575 3.797 9.941 19.350 0.0747 0.0669 -0.7977 +52323TIP3 H168576 3.805 9.983 19.436 -0.8277 0.3547 -0.8397 +52323TIP3 H268577 3.712 9.896 19.353 0.3128 -0.4325 -1.3254 +52324TIP3 OH268578 9.705 4.224 0.444 -0.4870 0.2788 0.3704 +52324TIP3 H168579 9.737 4.215 0.534 0.2852 -0.0477 0.0692 +52324TIP3 H268580 9.645 4.298 0.448 0.1213 0.7513 1.0045 +52325TIP3 OH268581 9.110 7.440 23.219 -0.6503 -0.1936 -0.3410 +52325TIP3 H168582 9.105 7.531 23.192 2.2040 -0.0531 -0.7387 +52325TIP3 H268583 9.146 7.394 23.143 1.5837 -0.9005 1.0466 +52326TIP3 OH268584 4.593 9.655 3.531 -0.3450 -0.2557 -0.0008 +52326TIP3 H168585 4.593 9.623 3.441 1.6125 0.5680 -0.3578 +52326TIP3 H268586 4.505 9.689 3.545 -0.2584 1.0544 -2.1726 +52327TIP3 OH268587 7.740 8.171 1.015 -0.1619 0.6373 0.3782 +52327TIP3 H168588 7.766 8.238 0.952 0.4898 1.1391 1.1705 +52327TIP3 H268589 7.801 8.099 0.999 0.3241 0.9592 0.7620 +52328TIP3 OH268590 2.417 10.990 21.531 0.1178 0.1934 -0.1732 +52328TIP3 H168591 2.451 10.925 21.592 0.0266 0.0177 -0.3075 +52328TIP3 H268592 2.359 10.941 21.473 0.2049 0.3563 -0.4017 +52329TIP3 OH268593 8.717 6.285 21.838 -0.8215 0.2188 -0.2019 +52329TIP3 H168594 8.785 6.223 21.864 -2.0735 -2.1575 -2.1018 +52329TIP3 H268595 8.670 6.304 21.919 0.2306 -0.5425 0.6166 +52330TIP3 OH268596 0.774 4.321 21.523 0.0770 -0.2391 -0.0597 +52330TIP3 H168597 0.827 4.366 21.588 0.8780 1.1937 -1.6257 +52330TIP3 H268598 0.688 4.363 21.528 -0.1006 -0.6684 0.5841 +52331TIP3 OH268599 5.167 5.747 0.767 -0.4879 0.1825 -0.2869 +52331TIP3 H168600 5.168 5.763 0.672 -0.7144 1.5066 -0.0767 +52331TIP3 H268601 5.253 5.709 0.785 -0.9005 -1.2782 -1.2005 +52332TIP3 OH268602 6.287 8.401 22.265 -0.1377 0.8077 -0.2143 +52332TIP3 H168603 6.288 8.467 22.196 -1.4494 -1.8040 -2.9216 +52332TIP3 H268604 6.194 8.384 22.281 0.0762 -2.2969 -1.6708 +52333TIP3 OH268605 5.845 8.334 0.285 0.3329 0.2657 -0.2765 +52333TIP3 H168606 5.793 8.380 0.351 -0.6819 -0.6980 -0.3693 +52333TIP3 H268607 5.872 8.253 0.329 -2.5214 -1.6567 -1.7509 +52334TIP3 OH268608 7.886 8.823 3.664 -0.8628 -0.0287 0.4359 +52334TIP3 H168609 7.885 8.919 3.656 -0.5726 0.1807 2.3220 +52334TIP3 H268610 7.939 8.794 3.590 -1.0296 1.2652 -0.2258 +52335TIP3 OH268611 7.861 8.400 2.735 0.3080 -0.1826 -0.4855 +52335TIP3 H168612 7.789 8.389 2.797 0.8545 0.0523 0.2006 +52335TIP3 H268613 7.911 8.319 2.743 1.0982 0.3694 0.3342 +52336TIP3 OH268614 11.242 4.823 23.363 -0.0215 -0.0488 -0.1980 +52336TIP3 H168615 11.231 4.811 23.269 -0.0621 1.8609 -0.4757 +52336TIP3 H268616 11.337 4.829 23.376 0.0028 -0.7193 -0.0534 +52337TIP3 OH268617 4.626 10.167 2.893 0.0745 -0.6397 0.2679 +52337TIP3 H168618 4.624 10.245 2.837 -2.4487 0.2328 1.4317 +52337TIP3 H268619 4.719 10.145 2.900 0.8719 2.2194 -0.1559 +52338TIP3 OH268620 10.177 0.172 23.487 0.2301 -0.1380 -0.4795 +52338TIP3 H168621 10.244 0.119 23.531 0.1720 -0.8463 -1.2256 +52338TIP3 H268622 10.194 0.161 23.394 -2.4145 -2.4013 -0.8180 +52339TIP3 OH268623 0.123 8.392 23.071 -0.4318 0.1491 0.2341 +52339TIP3 H168624 0.172 8.468 23.039 0.8762 -0.7377 0.0678 +52339TIP3 H268625 0.189 8.323 23.080 -1.2668 -0.4589 2.1261 +52340TIP3 OH268626 1.025 0.641 21.608 -0.1147 -0.3859 -0.1653 +52340TIP3 H168627 1.044 0.709 21.672 1.0096 -1.0054 0.1852 +52340TIP3 H268628 0.937 0.610 21.632 -0.7798 1.1265 -0.5267 +52341TIP3 OH268629 9.127 8.487 2.933 0.1183 0.1554 -0.0151 +52341TIP3 H168630 9.135 8.504 2.839 0.8690 -0.7409 -0.1236 +52341TIP3 H268631 9.063 8.417 2.939 -2.0888 2.0699 0.3590 +52342TIP3 OH268632 5.543 7.355 3.513 0.1122 -0.1094 0.3208 +52342TIP3 H168633 5.568 7.445 3.490 -0.4668 -0.3700 -1.4631 +52342TIP3 H268634 5.560 7.349 3.607 -2.0733 2.6045 1.0287 +52343TIP3 OH268635 11.112 5.499 2.916 -0.2145 0.5123 0.4211 +52343TIP3 H168636 11.021 5.527 2.908 -0.0867 1.0479 0.7725 +52343TIP3 H268637 11.156 5.573 2.959 0.4888 0.4635 -0.2064 +52344TIP3 OH268638 1.458 11.407 1.835 0.6034 0.1758 0.0803 +52344TIP3 H168639 1.374 11.447 1.815 0.8403 0.0518 -1.2375 +52344TIP3 H268640 1.457 11.324 1.787 2.0003 0.7822 -1.0707 +52345TIP3 OH268641 10.884 8.255 1.485 -0.2178 0.6906 0.1402 +52345TIP3 H168642 10.842 8.339 1.505 -0.5235 0.7111 -0.5281 +52345TIP3 H268643 10.945 8.276 1.414 0.2021 0.4730 0.4392 +52346TIP3 OH268644 4.200 2.986 22.099 0.0716 0.0217 -0.0545 +52346TIP3 H168645 4.228 2.909 22.050 -1.9113 -1.6151 1.1871 +52346TIP3 H268646 4.210 2.961 22.191 1.5894 2.1751 0.4380 +52347TIP3 OH268647 0.927 0.679 0.866 0.1597 -0.1668 -0.2864 +52347TIP3 H168648 0.832 0.672 0.867 0.1250 0.0033 1.7275 +52347TIP3 H268649 0.952 0.658 0.776 -1.9992 3.2168 -1.9048 +52348TIP3 OH268650 9.222 9.373 3.617 0.0414 0.1318 0.0610 +52348TIP3 H168651 9.275 9.301 3.581 -0.2589 0.3055 -0.7622 +52348TIP3 H268652 9.135 9.335 3.627 0.2291 -0.0474 1.0682 +52349TIP3 OH268653 3.573 1.036 21.926 0.1232 0.1534 -0.6049 +52349TIP3 H168654 3.634 1.073 21.990 0.9098 0.1593 -1.3412 +52349TIP3 H268655 3.488 1.073 21.949 0.2475 -0.4323 0.9011 +52350TIP3 OH268656 9.818 1.693 21.568 0.0183 -0.2920 0.0489 +52350TIP3 H168657 9.846 1.653 21.486 1.0962 0.5333 -0.0116 +52350TIP3 H268658 9.750 1.755 21.543 1.2842 0.9583 -0.4454 +52351TIP3 OH268659 4.373 10.029 3.426 -0.0514 -0.0164 0.1029 +52351TIP3 H168660 4.302 10.071 3.379 0.4908 -1.8115 -2.5494 +52351TIP3 H268661 4.342 9.939 3.440 1.1864 -0.4762 0.0140 +52352TIP3 OH268662 8.195 10.972 3.287 -0.4825 0.3148 0.3036 +52352TIP3 H168663 8.218 10.990 3.196 -1.0302 -0.9818 -0.1197 +52352TIP3 H268664 8.103 10.947 3.284 -0.5821 0.5397 1.2522 +52353TIP3 OH268665 1.561 11.359 20.993 0.3357 -0.2551 0.6544 +52353TIP3 H168666 1.623 11.320 21.056 0.2084 -0.8245 0.4261 +52353TIP3 H268667 1.585 11.320 20.909 1.2539 1.3512 0.1172 +52354TIP3 OH268668 7.040 11.160 20.492 -0.2383 -0.3038 -0.1489 +52354TIP3 H168669 6.962 11.104 20.487 0.9962 -1.9909 -1.8928 +52354TIP3 H268670 7.041 11.206 20.408 0.1248 0.4771 0.2759 +52355TIP3 OH268671 1.908 9.131 3.084 -0.6276 -0.2872 -0.2389 +52355TIP3 H168672 1.959 9.193 3.032 -2.1457 2.2645 1.1346 +52355TIP3 H268673 1.895 9.056 3.025 2.8366 -0.2035 -1.3302 +52356TIP3 OH268674 4.203 4.799 22.014 0.1102 0.3186 -0.0894 +52356TIP3 H168675 4.257 4.792 22.093 -0.1870 -0.8552 0.0347 +52356TIP3 H268676 4.143 4.872 22.032 -0.6801 -0.6126 1.2384 +52357TIP3 OH268677 9.546 9.551 3.890 -0.3206 -0.7940 -0.0439 +52357TIP3 H168678 9.553 9.488 3.818 -1.4690 0.3866 -1.2601 +52357TIP3 H268679 9.609 9.520 3.955 -0.5884 -2.9846 -0.7225 +52358TIP3 OH268680 2.592 4.276 20.947 0.2536 -0.0704 -0.0289 +52358TIP3 H168681 2.578 4.183 20.930 0.8155 -0.1173 -0.2623 +52358TIP3 H268682 2.528 4.299 21.014 0.9797 -0.9323 0.9923 +52359TIP3 OH268683 4.462 9.637 1.710 0.0416 0.4477 -0.2112 +52359TIP3 H168684 4.528 9.707 1.702 0.4537 0.1529 0.4938 +52359TIP3 H268685 4.501 9.575 1.772 0.0891 -0.8981 -1.5289 +52360TIP3 OH268686 6.941 4.713 21.902 -0.1336 0.2782 0.2649 +52360TIP3 H168687 7.008 4.657 21.941 -0.8215 -1.0650 -0.4122 +52360TIP3 H268688 6.986 4.796 21.886 1.1039 -0.2806 0.6774 +52361TIP3 OH268689 10.965 7.684 0.265 -0.1197 -0.2802 0.3721 +52361TIP3 H168690 11.048 7.660 0.223 0.2426 1.3964 0.0731 +52361TIP3 H268691 10.945 7.608 0.321 0.3868 -1.7205 -1.2915 +52362TIP3 OH268692 3.596 4.695 23.375 -0.3009 -0.1228 -0.1725 +52362TIP3 H168693 3.521 4.744 23.407 -0.4480 -1.3310 1.4375 +52362TIP3 H268694 3.655 4.690 23.451 0.6281 -0.6632 -0.9135 +52363TIP3 OH268695 9.234 3.519 3.912 -0.3510 0.1327 0.1556 +52363TIP3 H168696 9.282 3.602 3.920 -0.7913 0.5684 -1.4011 +52363TIP3 H268697 9.250 3.474 3.996 4.2147 -0.5152 -0.7637 +52364TIP3 OH268698 8.903 4.175 2.812 -0.3662 -0.3599 0.6819 +52364TIP3 H168699 8.896 4.133 2.898 0.4185 -1.2355 0.3441 +52364TIP3 H268700 8.958 4.252 2.826 0.8481 -1.2091 0.7525 +52365TIP3 OH268701 8.839 8.455 22.322 0.1191 0.2939 0.1068 +52365TIP3 H168702 8.813 8.374 22.277 1.5682 -0.0093 -0.2338 +52365TIP3 H268703 8.866 8.513 22.251 -0.2296 0.8267 0.4052 +52366TIP3 OH268704 6.351 5.778 20.096 0.7899 -0.4599 0.4525 +52366TIP3 H168705 6.256 5.791 20.092 0.9009 -0.0722 -2.2386 +52366TIP3 H268706 6.376 5.814 20.181 -1.0845 2.3759 -0.0570 +52367TIP3 OH268707 8.344 5.053 22.075 0.0093 0.3160 -0.0339 +52367TIP3 H168708 8.376 5.101 21.999 -0.1315 -1.2435 -1.1306 +52367TIP3 H268709 8.254 5.030 22.052 -0.4031 0.7175 1.0797 +52368TIP3 OH268710 7.845 4.336 21.247 -0.6311 0.2696 0.0280 +52368TIP3 H168711 7.797 4.274 21.302 2.4262 -1.8978 0.4940 +52368TIP3 H268712 7.920 4.363 21.301 2.0944 -1.3804 -2.6609 +52369TIP3 OH268713 4.806 4.330 21.559 -0.2780 0.1802 -0.4401 +52369TIP3 H168714 4.809 4.406 21.618 -0.9262 0.3396 -0.5999 +52369TIP3 H268715 4.726 4.343 21.508 -0.2996 -0.5274 -0.5920 +52370TIP3 OH268716 5.665 2.539 3.276 0.2259 -0.2574 -0.2347 +52370TIP3 H168717 5.720 2.534 3.353 0.7415 -1.7961 -0.6634 +52370TIP3 H268718 5.584 2.494 3.301 -1.5422 3.2266 0.8728 +52371TIP3 OH268719 4.729 11.715 3.290 -0.0988 0.0614 0.2341 +52371TIP3 H168720 4.790 11.677 3.353 0.1307 -1.4337 -0.8352 +52371TIP3 H268721 4.643 11.690 3.322 -0.1108 1.0388 1.0215 +52372TIP3 OH268722 8.760 7.948 20.103 -0.2854 0.1257 0.0671 +52372TIP3 H168723 8.843 7.913 20.070 -0.4657 -1.3832 1.1162 +52372TIP3 H268724 8.695 7.883 20.076 -0.4866 -1.0598 2.9962 +52373TIP3 OH268725 1.987 2.989 0.116 -0.2794 -0.6343 0.5815 +52373TIP3 H168726 1.972 3.048 0.190 2.9932 -0.6262 1.3647 +52373TIP3 H268727 2.076 2.956 0.128 -0.7732 -3.2048 -1.6302 +52374TIP3 OH268728 5.030 5.468 0.734 -0.3268 0.0101 -0.1884 +52374TIP3 H168729 5.051 5.419 0.654 1.1445 -0.3724 0.4060 +52374TIP3 H268730 5.041 5.560 0.711 1.7446 -0.1497 -0.0278 +52375TIP3 OH268731 0.012 6.573 19.781 -0.0235 -0.8236 0.9097 +52375TIP3 H168732 0.038 6.527 19.861 1.4323 -1.1188 0.2922 +52375TIP3 H268733 0.049 6.521 19.710 -0.0851 0.2084 0.1000 +52376TIP3 OH268734 5.616 4.239 20.926 -0.5383 0.2821 -0.3165 +52376TIP3 H168735 5.575 4.311 20.878 1.4851 2.6643 1.2417 +52376TIP3 H268736 5.569 4.236 21.010 -0.3242 0.0905 -0.2027 +52377TIP3 OH268737 3.871 1.228 20.214 0.2480 -0.2477 0.1112 +52377TIP3 H168738 3.857 1.213 20.120 0.7705 0.3089 -0.0612 +52377TIP3 H268739 3.941 1.167 20.238 1.0923 0.5912 -0.1803 +52378TIP3 OH268740 8.087 9.337 0.526 -0.6640 -0.2145 0.0953 +52378TIP3 H168741 8.124 9.277 0.460 -0.9525 -1.3889 0.9625 +52378TIP3 H268742 8.141 9.415 0.520 -0.0356 -0.6956 -0.8327 +52379TIP3 OH268743 1.226 10.546 2.609 -0.4585 -0.0918 -0.0347 +52379TIP3 H168744 1.285 10.620 2.621 0.3816 -0.3738 -2.0823 +52379TIP3 H268745 1.277 10.470 2.635 0.2916 -0.3770 -2.1712 +52380TIP3 OH268746 8.420 10.526 1.118 -0.1508 0.3737 0.6492 +52380TIP3 H168747 8.397 10.520 1.025 0.6733 -1.4381 0.5106 +52380TIP3 H268748 8.510 10.494 1.122 0.3423 1.8198 1.9116 +52381TIP3 OH268749 4.780 6.107 20.715 -0.2413 -0.2679 -0.0997 +52381TIP3 H168750 4.804 6.110 20.807 0.0692 1.2557 -0.2128 +52381TIP3 H268751 4.687 6.131 20.714 0.0869 1.0468 -0.2827 +52382TIP3 OH268752 0.802 2.857 2.518 -0.2362 -0.0077 0.3113 +52382TIP3 H168753 0.757 2.884 2.438 -0.5873 -0.9845 0.1696 +52382TIP3 H268754 0.825 2.765 2.504 0.2068 -0.0334 1.1058 +52383TIP3 OH268755 11.632 5.839 20.962 -0.2745 0.2265 -0.3318 +52383TIP3 H168756 11.604 5.928 20.983 -2.2712 -0.7873 1.8137 +52383TIP3 H268757 11.591 5.821 20.877 -1.6020 0.6651 0.1935 +52384TIP3 OH268758 8.774 6.952 22.825 -0.2177 -0.2611 0.5416 +52384TIP3 H168759 8.768 6.957 22.921 4.1426 -0.5832 1.0311 +52384TIP3 H268760 8.779 7.043 22.797 -2.2652 -0.1313 0.4332 +52385TIP3 OH268761 11.312 8.940 2.600 0.5622 -0.0014 -0.6623 +52385TIP3 H168762 11.253 8.875 2.639 0.1816 0.4096 -0.5508 +52385TIP3 H268763 11.258 9.017 2.586 0.8606 0.0884 -1.3855 +52386TIP3 OH268764 9.907 0.571 21.048 -0.0210 -0.0179 -0.1228 +52386TIP3 H168765 9.954 0.652 21.070 1.4702 -0.7869 -0.3741 +52386TIP3 H268766 9.895 0.576 20.953 -1.7959 0.8413 0.0937 +52387TIP3 OH268767 1.353 0.415 0.832 0.1556 0.8190 0.3628 +52387TIP3 H168768 1.429 0.428 0.775 0.6975 -0.0742 0.8649 +52387TIP3 H268769 1.369 0.332 0.875 -0.6970 1.0423 1.1431 +52388TIP3 OH268770 10.355 5.200 1.757 0.0249 0.1432 -0.3014 +52388TIP3 H168771 10.427 5.170 1.702 0.0573 1.4279 -0.9793 +52388TIP3 H268772 10.387 5.280 1.798 -0.6724 0.1917 0.1686 +52389TIP3 OH268773 8.270 4.986 0.756 -0.6264 -0.0593 -0.6276 +52389TIP3 H168774 8.262 5.082 0.764 -0.1319 0.0224 -1.0939 +52389TIP3 H268775 8.357 4.972 0.719 -0.1296 -0.7640 0.7458 +52390TIP3 OH268776 0.392 3.011 21.357 0.2587 0.1861 -0.0223 +52390TIP3 H168777 0.348 2.927 21.373 0.3978 -0.0966 -1.0092 +52390TIP3 H268778 0.321 3.071 21.335 0.0481 0.6295 1.7656 +52391TIP3 OH268779 10.096 0.841 0.283 -0.0601 0.1107 -0.0058 +52391TIP3 H168780 10.072 0.835 0.191 0.5587 0.7294 -0.2124 +52391TIP3 H268781 10.091 0.751 0.315 -0.4066 -0.0869 -0.6033 +52392TIP3 OH268782 4.239 4.682 20.389 0.4537 0.2980 -0.3689 +52392TIP3 H168783 4.181 4.728 20.329 0.3130 -1.2699 -1.5108 +52392TIP3 H268784 4.327 4.699 20.355 0.3342 -1.1777 -1.5236 +52393TIP3 OH268785 3.894 7.410 2.918 0.8215 0.5757 0.1267 +52393TIP3 H168786 3.930 7.479 2.863 0.3924 0.1604 -0.6934 +52393TIP3 H268787 3.811 7.387 2.877 0.8003 -0.1967 0.5755 +52394TIP3 OH268788 7.407 7.743 22.659 0.4634 -0.1079 0.1972 +52394TIP3 H168789 7.460 7.810 22.617 2.2076 -0.6150 1.4763 +52394TIP3 H268790 7.363 7.788 22.731 0.7472 -0.0813 0.3571 +52395TIP3 OH268791 7.122 6.296 1.295 0.0715 -0.1166 -0.0863 +52395TIP3 H168792 7.187 6.310 1.227 1.3912 -0.7745 0.9983 +52395TIP3 H268793 7.170 6.301 1.377 -1.6379 1.5914 0.8957 +52396TIP3 OH268794 7.743 10.234 20.326 -0.3698 0.0537 0.3890 +52396TIP3 H168795 7.761 10.242 20.232 -2.0867 2.8202 0.1852 +52396TIP3 H268796 7.798 10.301 20.366 -0.8864 0.0213 1.1637 +52397TIP3 OH268797 1.002 5.786 0.743 0.1413 -0.4574 0.0255 +52397TIP3 H168798 0.982 5.797 0.651 -1.3764 -0.9137 0.2812 +52397TIP3 H268799 0.953 5.855 0.787 -0.5569 -1.3078 0.6282 +52398TIP3 OH268800 2.178 6.564 0.177 0.1821 0.5064 -0.2505 +52398TIP3 H168801 2.221 6.644 0.146 1.4083 0.2048 0.5874 +52398TIP3 H268802 2.246 6.497 0.173 0.0887 0.2106 1.9300 +52399TIP3 OH268803 10.124 8.167 22.377 -0.0771 0.1682 -0.0793 +52399TIP3 H168804 10.091 8.167 22.287 -1.8349 1.5538 0.5121 +52399TIP3 H268805 10.060 8.117 22.426 0.8433 -0.5294 0.4281 +52400TIP3 OH268806 8.103 9.721 1.868 -0.4410 -0.4387 -0.6970 +52400TIP3 H168807 8.012 9.692 1.870 -0.3238 -0.8876 -1.5048 +52400TIP3 H268808 8.142 9.683 1.947 -1.0298 0.0286 -0.1773 +52401TIP3 OH268809 2.587 1.068 0.096 0.0651 -0.2986 -0.2796 +52401TIP3 H168810 2.603 1.154 0.057 -2.5393 -0.2727 -1.4988 +52401TIP3 H268811 2.611 1.006 0.027 -0.9210 -0.3988 -0.5522 +52402TIP3 OH268812 2.166 2.771 23.533 -0.4316 -0.1298 0.2988 +52402TIP3 H168813 2.187 2.841 23.471 1.6085 -0.6220 0.3616 +52402TIP3 H268814 2.214 2.795 23.613 0.5021 -1.6999 0.2435 +52403TIP3 OH268815 5.681 11.316 21.424 -0.2061 -0.0860 0.2125 +52403TIP3 H168816 5.742 11.274 21.364 1.6238 -0.1583 2.0141 +52403TIP3 H268817 5.674 11.255 21.497 -2.2417 0.0757 0.2001 +52404TIP3 OH268818 11.395 11.430 2.007 0.7039 0.0352 -0.5067 +52404TIP3 H168819 11.307 11.408 1.975 -0.0822 0.1236 1.4498 +52404TIP3 H268820 11.396 11.399 2.097 2.5593 0.4207 -0.3527 +52405TIP3 OH268821 5.794 9.876 1.930 0.2539 -0.6832 0.4431 +52405TIP3 H168822 5.844 9.926 1.864 1.2484 -2.2725 -0.0567 +52405TIP3 H268823 5.732 9.940 1.965 0.7631 0.6358 -0.9084 +52406TIP3 OH268824 0.085 7.413 20.779 -0.4354 0.0069 -0.0609 +52406TIP3 H168825 0.050 7.369 20.702 0.1991 1.0412 -0.9733 +52406TIP3 H268826 0.150 7.352 20.814 -1.3377 -0.8346 0.1693 +52407TIP3 OH268827 1.717 2.604 23.500 -0.0392 -0.4975 -0.0094 +52407TIP3 H168828 1.764 2.563 23.573 -0.4184 -0.8930 0.0101 +52407TIP3 H268829 1.770 2.582 23.423 0.4429 0.0456 0.1589 +52408TIP3 OH268830 7.546 5.234 0.529 -0.1108 0.0902 0.0604 +52408TIP3 H168831 7.495 5.185 0.595 -1.1874 0.1623 -0.6915 +52408TIP3 H268832 7.627 5.256 0.574 -1.1731 0.9387 1.7064 +52409TIP3 OH268833 0.318 0.090 2.616 0.1247 0.2552 0.0240 +52409TIP3 H168834 0.410 0.114 2.629 0.0696 0.2433 0.4347 +52409TIP3 H268835 0.273 0.173 2.605 0.1590 0.2679 -0.0245 +52410TIP3 OH268836 0.920 0.286 2.124 0.2390 -0.0893 -0.0141 +52410TIP3 H168837 0.951 0.203 2.161 0.4721 -0.0047 -0.0174 +52410TIP3 H268838 0.861 0.321 2.190 -1.1349 -1.0352 -0.6996 +52411TIP3 OH268839 1.586 7.689 21.547 -0.6105 -0.1493 0.0640 +52411TIP3 H168840 1.625 7.606 21.520 1.4219 1.0723 -0.9806 +52411TIP3 H268841 1.492 7.670 21.554 -0.3293 -2.2797 -1.0990 +52412TIP3 OH268842 1.712 8.377 20.491 -0.9786 -0.3243 0.2765 +52412TIP3 H168843 1.793 8.382 20.442 -1.4023 2.6214 -0.3102 +52412TIP3 H268844 1.651 8.332 20.433 -0.0423 -1.8149 0.3989 +52413TIP3 OH268845 10.307 1.627 20.196 0.2083 -0.1992 0.8733 +52413TIP3 H168846 10.315 1.551 20.253 0.3063 -1.0728 -0.2555 +52413TIP3 H268847 10.269 1.695 20.251 -0.9095 -1.3899 1.6323 +52414TIP3 OH268848 3.840 1.111 18.643 0.7017 -0.6337 -0.3413 +52414TIP3 H168849 3.822 1.203 18.621 -1.6085 -0.8732 0.3021 +52414TIP3 H268850 3.806 1.062 18.568 0.6771 -1.0145 -0.0810 +52415TIP3 OH268851 7.274 4.338 2.550 -0.0082 -0.0288 0.1518 +52415TIP3 H168852 7.192 4.376 2.521 -0.1312 0.1574 0.7196 +52415TIP3 H268853 7.315 4.406 2.603 0.8764 0.1579 -0.7465 +52416TIP3 OH268854 2.288 8.439 20.251 0.3342 0.6034 0.0464 +52416TIP3 H168855 2.314 8.405 20.337 -0.5496 1.0597 0.5168 +52416TIP3 H268856 2.336 8.386 20.188 1.0858 0.3288 0.8283 +52417TIP3 OH268857 5.536 9.818 23.564 -0.3183 -0.0249 0.6446 +52417TIP3 H168858 5.457 9.869 23.543 -1.4818 -1.9679 -0.0217 +52417TIP3 H268859 5.511 9.728 23.544 2.0824 -0.7151 0.4954 +52418TIP3 OH268860 8.157 7.464 1.566 0.0547 0.3237 0.1498 +52418TIP3 H168861 8.201 7.427 1.643 -1.2065 -0.3121 0.5837 +52418TIP3 H268862 8.144 7.390 1.508 -0.4720 0.5045 0.0350 +52419TIP3 OH268863 5.917 8.827 20.878 -0.1218 0.3911 -0.0274 +52419TIP3 H168864 5.885 8.829 20.788 1.3858 0.6867 -0.5983 +52419TIP3 H268865 5.937 8.919 20.898 0.6049 0.1924 0.1919 +52420TIP3 OH268866 2.933 2.190 23.376 -0.0223 0.4949 0.1239 +52420TIP3 H168867 2.976 2.250 23.315 -1.1458 1.3258 0.1065 +52420TIP3 H268868 2.887 2.247 23.438 -0.4147 -0.3443 0.6273 +52421TIP3 OH268869 6.835 10.686 21.934 -0.2845 0.2278 0.6601 +52421TIP3 H168870 6.859 10.630 22.008 -0.5638 1.4806 1.7357 +52421TIP3 H268871 6.917 10.698 21.885 -0.0155 -0.3212 0.9663 +52422TIP3 OH268872 10.782 0.872 21.953 0.4337 -0.1023 0.2044 +52422TIP3 H168873 10.770 0.930 22.028 -0.1759 -2.3276 1.9611 +52422TIP3 H268874 10.696 0.833 21.939 1.1726 -1.8387 0.2322 +52423TIP3 OH268875 5.624 1.878 19.898 0.1439 0.3156 -0.2415 +52423TIP3 H168876 5.614 1.942 19.968 -1.1202 -0.3372 0.2026 +52423TIP3 H268877 5.665 1.802 19.941 -1.9144 -0.6273 0.1774 +52424TIP3 OH268878 10.982 11.469 2.470 -0.1955 -0.5730 0.0831 +52424TIP3 H168879 11.037 11.433 2.540 0.7110 2.8228 1.3080 +52424TIP3 H268880 11.044 11.498 2.403 -0.2974 2.9410 1.3020 +52425TIP3 OH268881 9.433 3.580 1.120 -0.1783 0.3154 -0.2628 +52425TIP3 H168882 9.375 3.506 1.104 -0.2852 0.1481 0.8237 +52425TIP3 H268883 9.378 3.658 1.106 -0.7957 0.1590 1.1256 +52426TIP3 OH268884 1.001 3.595 18.962 0.1197 0.0553 0.2033 +52426TIP3 H168885 0.908 3.601 18.981 -0.3491 -0.8511 -1.5498 +52426TIP3 H268886 1.007 3.610 18.867 1.8186 0.6197 0.3693 +52427TIP3 OH268887 3.064 5.634 3.397 -0.4882 0.0316 -0.3574 +52427TIP3 H168888 3.150 5.599 3.421 -0.4972 0.5973 0.5167 +52427TIP3 H268889 3.041 5.694 3.468 -1.0772 0.7964 -1.1776 +52428TIP3 OH268890 7.301 9.065 20.722 0.0189 -0.3922 0.0725 +52428TIP3 H168891 7.212 9.100 20.716 0.6788 1.7369 1.5236 +52428TIP3 H268892 7.321 9.064 20.815 1.2640 -1.6142 -0.1643 +52429TIP3 OH268893 6.065 7.171 22.928 -0.3359 0.5827 0.7210 +52429TIP3 H168894 6.064 7.107 22.856 -3.0248 0.1943 1.0111 +52429TIP3 H268895 6.157 7.177 22.953 0.3694 -1.0251 -1.2036 +52430TIP3 OH268896 2.114 10.488 23.324 -0.1322 -0.2743 -0.4119 +52430TIP3 H168897 2.200 10.516 23.355 -0.1549 0.1218 -0.6955 +52430TIP3 H268898 2.124 10.394 23.308 0.0077 -0.3960 0.3387 +52431TIP3 OH268899 7.346 8.486 20.117 -0.0152 -0.2615 0.3342 +52431TIP3 H168900 7.322 8.578 20.103 -0.4323 -0.6291 -1.6974 +52431TIP3 H268901 7.438 8.489 20.145 0.5352 0.7386 -1.3929 +52432TIP3 OH268902 5.716 7.430 0.569 -0.5412 -0.1230 -0.8391 +52432TIP3 H168903 5.634 7.453 0.613 -0.6179 0.8266 -1.4472 +52432TIP3 H268904 5.758 7.368 0.629 0.4944 2.9153 1.8989 +52433TIP3 OH268905 9.996 9.226 21.244 -0.5382 0.4535 -0.1603 +52433TIP3 H168906 10.038 9.304 21.206 0.5740 -0.2744 -0.4499 +52433TIP3 H268907 10.065 9.160 21.247 -1.7918 -0.9866 -1.2285 +52434TIP3 OH268908 7.593 11.542 21.661 -0.2860 -0.2091 -0.5443 +52434TIP3 H168909 7.598 11.501 21.575 1.5204 -0.2793 -0.4371 +52434TIP3 H268910 7.600 11.636 21.644 0.9789 -0.2685 -0.4413 +52435TIP3 OH268911 6.968 5.794 21.920 -0.9557 -0.0571 -0.6976 +52435TIP3 H168912 6.913 5.803 21.997 -0.0025 -1.4341 0.1862 +52435TIP3 H268913 6.961 5.701 21.896 -0.7867 0.2285 -1.9310 +52436TIP3 OH268914 2.089 0.400 2.630 -0.1039 0.3373 0.1494 +52436TIP3 H168915 2.002 0.361 2.633 -0.4454 1.0888 0.3351 +52436TIP3 H268916 2.135 0.364 2.706 -0.2973 0.0438 0.1258 +52437TIP3 OH268917 4.806 2.201 2.306 -0.1130 -0.0578 -0.2732 +52437TIP3 H168918 4.738 2.239 2.251 -0.3851 0.6857 0.5480 +52437TIP3 H268919 4.860 2.149 2.246 -0.4062 0.7131 -1.2261 +52438TIP3 OH268920 5.424 3.586 3.114 -0.0127 -0.0647 0.3372 +52438TIP3 H168921 5.437 3.680 3.111 -1.0475 0.0806 -2.5245 +52438TIP3 H268922 5.500 3.549 3.069 0.5015 -0.6688 1.6313 +52439TIP3 OH268923 0.671 0.387 22.435 -0.3643 0.2874 -0.3647 +52439TIP3 H168924 0.688 0.460 22.377 0.6201 -0.0833 -0.5588 +52439TIP3 H268925 0.731 0.399 22.508 -0.1412 -0.3566 -0.4338 +52440TIP3 OH268926 0.567 5.740 22.804 0.6642 0.4151 0.3673 +52440TIP3 H168927 0.638 5.802 22.785 1.9640 -1.6245 -2.1219 +52440TIP3 H268928 0.592 5.700 22.888 2.0048 0.4177 0.0053 +52441TIP3 OH268929 2.849 9.488 0.431 0.4759 -0.5703 0.2947 +52441TIP3 H168930 2.942 9.479 0.415 0.6335 1.6827 -0.4143 +52441TIP3 H268931 2.840 9.483 0.526 1.5737 0.8006 0.5084 +52442TIP3 OH268932 1.949 4.018 2.307 -0.2672 0.5311 -0.1771 +52442TIP3 H168933 2.034 4.057 2.288 0.3863 -0.8765 -0.3004 +52442TIP3 H268934 1.953 3.932 2.266 -1.2941 -0.0261 0.8330 +52443TIP3 OH268935 3.344 10.817 20.794 0.0967 0.3302 -0.4274 +52443TIP3 H168936 3.429 10.781 20.821 -0.6216 -0.7648 0.4892 +52443TIP3 H268937 3.288 10.740 20.784 -1.5971 1.1433 1.9062 +52444TIP3 OH268938 9.942 9.137 22.559 -0.1075 -1.0560 0.0561 +52444TIP3 H168939 9.928 9.210 22.498 1.5464 -2.2116 -1.8442 +52444TIP3 H268940 9.862 9.134 22.611 -0.2901 2.0083 0.1394 +52445TIP3 OH268941 8.153 6.811 22.731 -0.2652 -0.0168 0.3260 +52445TIP3 H168942 8.073 6.827 22.780 -0.1530 1.5972 0.0466 +52445TIP3 H268943 8.199 6.744 22.781 -0.8805 0.4536 1.5706 +52446TIP3 OH268944 2.521 5.945 3.349 0.1936 0.0229 0.0712 +52446TIP3 H168945 2.493 5.969 3.260 2.8186 -1.0290 -1.1584 +52446TIP3 H268946 2.579 6.015 3.376 -1.0249 0.6111 1.2378 +52447TIP3 OH268947 6.415 4.182 20.656 -0.0711 -0.4168 -0.3384 +52447TIP3 H168948 6.360 4.132 20.596 -0.6531 -0.3034 0.0852 +52447TIP3 H268949 6.447 4.255 20.604 0.2332 -0.8522 -0.7776 +52448TIP3 OH268950 10.016 6.541 1.241 -0.1407 0.1102 -0.1178 +52448TIP3 H168951 10.050 6.613 1.187 3.0085 -1.9723 -1.1867 +52448TIP3 H268952 9.975 6.481 1.179 -1.9580 0.5098 0.6526 +52449TIP3 OH268953 11.521 10.919 22.552 0.4606 -0.3034 -0.0372 +52449TIP3 H168954 11.601 10.899 22.600 -1.0721 -0.8653 2.4769 +52449TIP3 H268955 11.507 11.013 22.563 0.4534 -0.3136 0.0333 +52450TIP3 OH268956 5.695 6.216 3.956 -0.1716 -0.4067 0.0705 +52450TIP3 H168957 5.690 6.155 3.883 -2.7615 -0.0261 -0.1734 +52450TIP3 H268958 5.634 6.180 4.021 -2.3516 2.1732 -0.3726 +52451TIP3 OH268959 4.411 3.935 3.884 -0.0410 0.6457 -0.1257 +52451TIP3 H168960 4.330 3.971 3.847 -1.6817 -1.3783 1.2603 +52451TIP3 H268961 4.417 3.976 3.971 0.1514 0.4206 -0.0335 +52452TIP3 OH268962 2.649 10.040 21.650 -0.0285 -0.2574 0.6915 +52452TIP3 H168963 2.646 9.945 21.640 1.4751 -0.2734 0.1410 +52452TIP3 H268964 2.739 10.059 21.678 -0.6740 0.9034 2.1577 +52453TIP3 OH268965 1.017 10.113 20.841 0.0797 0.4048 -0.9381 +52453TIP3 H168966 0.953 10.110 20.770 -0.3001 -1.6424 -0.5634 +52453TIP3 H268967 0.973 10.072 20.915 0.9308 1.3349 0.1329 +52454TIP3 OH268968 5.025 6.631 0.369 -0.4499 0.0567 0.1663 +52454TIP3 H168969 5.005 6.538 0.363 -0.9952 0.1941 -0.2310 +52454TIP3 H268970 5.112 6.635 0.407 -0.0551 -0.6459 -0.6424 +52455TIP3 OH268971 2.460 0.313 21.637 0.3147 0.3984 0.2506 +52455TIP3 H168972 2.440 0.403 21.664 -1.6551 -0.1000 0.6013 +52455TIP3 H268973 2.384 0.286 21.585 2.2210 -0.0498 -2.4830 +52456TIP3 OH268974 10.748 7.969 3.326 0.5393 -0.3505 0.8309 +52456TIP3 H168975 10.828 8.014 3.356 -0.2906 0.8350 1.3344 +52456TIP3 H268976 10.699 7.952 3.406 -0.5347 0.5604 0.3830 +52457TIP3 OH268977 6.254 4.779 1.832 -0.1355 -0.2219 0.6534 +52457TIP3 H168978 6.302 4.802 1.753 0.3096 0.7300 1.1829 +52457TIP3 H268979 6.163 4.770 1.804 0.2959 -1.9786 -0.3463 +52458TIP3 OH268980 9.389 3.228 0.367 0.3061 0.7539 -0.5371 +52458TIP3 H168981 9.319 3.291 0.383 1.4820 2.3123 -1.2488 +52458TIP3 H268982 9.344 3.144 0.355 -1.2422 1.2756 1.2500 +52459TIP3 OH268983 9.874 10.672 1.847 0.5862 0.3042 0.6092 +52459TIP3 H168984 9.920 10.654 1.765 0.2720 -1.5340 0.7797 +52459TIP3 H268985 9.803 10.731 1.823 0.7451 0.1124 -0.3738 +52460TIP3 OH268986 1.971 6.925 2.444 -0.3574 0.5175 0.2364 +52460TIP3 H168987 2.062 6.945 2.424 0.1774 0.8335 2.7610 +52460TIP3 H268988 1.930 7.011 2.459 -0.3439 0.2588 1.8918 +52461TIP3 OH268989 7.096 4.378 20.898 0.1766 0.3801 0.2942 +52461TIP3 H168990 7.085 4.442 20.828 -1.5133 0.8385 0.9414 +52461TIP3 H268991 7.129 4.300 20.853 2.2544 1.6367 -0.5001 +52462TIP3 OH268992 5.519 10.023 2.353 -0.7013 -0.0054 0.0535 +52462TIP3 H168993 5.595 9.981 2.313 -1.0500 -1.1059 0.4995 +52462TIP3 H268994 5.513 10.109 2.312 1.6521 0.7027 1.0392 +52463TIP3 OH268995 7.163 9.631 1.683 -0.1723 0.0341 -0.4433 +52463TIP3 H168996 7.227 9.620 1.613 0.2395 -1.0645 0.0950 +52463TIP3 H268997 7.083 9.591 1.650 -0.4069 0.8249 -0.8558 +52464TIP3 OH268998 6.517 10.779 20.426 0.0746 0.0765 0.2262 +52464TIP3 H168999 6.518 10.735 20.341 -0.2650 -0.3208 0.4263 +52464TIP3 H269000 6.425 10.796 20.443 -0.1994 -2.4711 1.8443 +52465TIP3 OH269001 4.409 1.177 0.462 0.0085 0.1443 -0.0400 +52465TIP3 H169002 4.380 1.150 0.374 -0.0160 1.1114 -0.3351 +52465TIP3 H269003 4.498 1.142 0.469 0.0208 0.0827 -0.4626 +52466TIP3 OH269004 0.398 2.583 2.488 -0.1184 0.2013 0.2035 +52466TIP3 H169005 0.311 2.553 2.512 0.6779 -0.4145 2.5437 +52466TIP3 H269006 0.454 2.507 2.503 1.1448 1.2367 0.9148 +52467TIP3 OH269007 9.547 8.339 21.050 0.2533 -0.0079 0.0287 +52467TIP3 H169008 9.616 8.326 21.115 -0.2340 -0.3754 0.4722 +52467TIP3 H269009 9.477 8.279 21.076 -0.2618 0.4018 -0.3872 +52468TIP3 OH269010 1.141 5.617 20.234 -0.6250 -0.4729 0.4373 +52468TIP3 H169011 1.077 5.601 20.164 -1.2508 1.4598 0.5163 +52468TIP3 H269012 1.097 5.678 20.293 1.1447 0.5592 0.7378 +52469TIP3 OH269013 3.056 6.425 3.737 -0.1488 0.0262 0.5923 +52469TIP3 H169014 3.063 6.361 3.667 -0.3417 0.1323 0.4749 +52469TIP3 H269015 3.047 6.372 3.817 -0.9822 -0.1029 0.4275 +52470TIP3 OH269016 1.708 4.503 19.368 -0.2472 -0.6722 -0.0010 +52470TIP3 H169017 1.734 4.593 19.351 -1.0554 -0.5537 -0.6664 +52470TIP3 H269018 1.736 4.455 19.290 0.5095 -1.0758 0.5064 +52471TIP3 OH269019 5.693 2.397 3.604 0.1409 -0.2211 0.2244 +52471TIP3 H169020 5.612 2.412 3.653 0.1424 -0.3805 0.2745 +52471TIP3 H269021 5.715 2.305 3.620 -0.8028 -0.7725 -1.4671 +52472TIP3 OH269022 4.580 2.614 21.285 -0.1483 0.3832 -0.6616 +52472TIP3 H169023 4.490 2.614 21.315 0.7472 -0.2056 2.2917 +52472TIP3 H269024 4.586 2.538 21.226 -1.8543 1.2864 -2.0917 +52473TIP3 OH269025 6.640 2.435 1.867 -0.6279 -0.5910 0.3680 +52473TIP3 H169026 6.591 2.423 1.786 0.5099 -0.1784 -0.4111 +52473TIP3 H269027 6.577 2.472 1.929 -1.0657 0.8224 -0.8802 +52474TIP3 OH269028 10.887 9.109 20.982 0.1630 0.4381 0.2717 +52474TIP3 H169029 10.967 9.107 21.034 -0.4848 1.0555 1.3299 +52474TIP3 H269030 10.914 9.146 20.898 0.9510 0.8101 0.6813 +52475TIP3 OH269031 2.296 8.119 2.085 -0.2127 0.2117 -0.0524 +52475TIP3 H169032 2.310 8.103 2.178 0.0462 -1.5947 -0.3618 +52475TIP3 H269033 2.368 8.177 2.059 1.5518 -1.7101 0.2719 +52476TIP3 OH269034 6.136 7.040 23.275 -0.4329 -0.3079 0.2559 +52476TIP3 H169035 6.199 7.105 23.244 -2.3890 1.2792 -0.5902 +52476TIP3 H269036 6.126 7.059 23.368 0.0756 -0.3680 0.3265 +52477TIP3 OH269037 6.198 1.761 20.871 0.8587 -0.2162 -0.2034 +52477TIP3 H169038 6.201 1.832 20.936 -1.3939 1.8935 -2.2016 +52477TIP3 H269039 6.281 1.768 20.824 -0.2308 2.9676 -1.9970 +52478TIP3 OH269040 2.560 6.342 0.370 0.1483 -0.1813 0.1492 +52478TIP3 H169041 2.557 6.255 0.409 0.6764 -0.8272 -1.2300 +52478TIP3 H269042 2.609 6.395 0.433 0.4585 -1.0516 0.6481 +52479TIP3 OH269043 7.103 0.428 20.649 0.1780 -0.7626 -0.4934 +52479TIP3 H169044 7.150 0.357 20.603 0.7406 -0.2528 -0.7232 +52479TIP3 H269045 7.171 0.471 20.701 0.1097 0.3742 -1.3038 +52480TIP3 OH269046 5.447 0.517 21.868 0.3861 0.2084 0.4237 +52480TIP3 H169047 5.502 0.554 21.936 0.2995 0.1784 0.5100 +52480TIP3 H269048 5.498 0.526 21.788 0.3633 0.5146 0.4433 +52481TIP3 OH269049 2.162 0.120 21.887 -0.8130 -0.6101 0.3077 +52481TIP3 H169050 2.102 0.111 21.813 -2.1574 1.0497 1.1053 +52481TIP3 H269051 2.244 0.082 21.857 -1.2166 0.2935 -2.1632 +52482TIP3 OH269052 3.385 2.332 1.319 0.0170 -0.4888 -0.1819 +52482TIP3 H169053 3.329 2.395 1.365 0.5589 -0.6117 0.6664 +52482TIP3 H269054 3.464 2.382 1.298 0.3902 -0.8320 0.3669 +52483TIP3 OH269055 9.726 2.814 20.616 0.5003 -0.1944 0.3267 +52483TIP3 H169056 9.661 2.831 20.684 0.7463 0.7934 0.3350 +52483TIP3 H269057 9.716 2.721 20.596 -1.6948 0.1352 -0.4384 +52484TIP3 OH269058 4.833 4.209 22.799 -0.3933 0.0945 -0.6304 +52484TIP3 H169059 4.898 4.269 22.763 0.2317 0.0271 0.3384 +52484TIP3 H269060 4.756 4.264 22.815 0.6717 1.0472 1.6994 +52485TIP3 OH269061 8.324 7.226 21.065 -0.1751 0.0209 -0.1135 +52485TIP3 H169062 8.243 7.180 21.086 -0.1795 0.4611 0.8547 +52485TIP3 H269063 8.393 7.162 21.082 -0.3528 -0.9262 -2.5037 +52486TIP3 OH269064 9.572 9.653 4.304 -0.4154 -0.3580 0.0883 +52486TIP3 H169065 9.637 9.689 4.244 -0.1256 0.7954 1.0644 +52486TIP3 H269066 9.624 9.601 4.366 -0.4950 -0.0267 0.4363 +52487TIP3 OH269067 10.056 11.495 0.319 -0.0427 -0.3320 0.3214 +52487TIP3 H169068 10.099 11.428 0.372 0.3035 -1.6451 -1.5211 +52487TIP3 H269069 9.963 11.482 0.336 -0.0356 -1.8496 -0.5803 +52488TIP3 OH269070 0.923 8.675 -0.016 0.0732 -0.2836 0.0828 +52488TIP3 H169071 1.011 8.707 0.000 -0.4231 0.9450 0.4638 +52488TIP3 H269072 0.882 8.671 0.071 -0.4805 -0.1145 -0.1619 +52489TIP3 OH269073 11.151 0.379 3.178 -0.2705 0.0791 0.0785 +52489TIP3 H169074 11.236 0.390 3.220 -0.8901 -1.3297 1.8111 +52489TIP3 H269075 11.171 0.380 3.084 1.5815 0.2279 0.4314 +52490TIP3 OH269076 10.164 8.153 20.656 -0.5365 -0.0656 -0.3140 +52490TIP3 H169077 10.082 8.118 20.690 -0.3099 -0.0880 0.2220 +52490TIP3 H269078 10.188 8.222 20.718 0.0026 -0.2650 -0.2935 +52491TIP3 OH269079 5.755 4.318 22.005 0.3282 0.1827 0.0714 +52491TIP3 H169080 5.678 4.339 22.058 2.1519 2.3931 2.0586 +52491TIP3 H269081 5.827 4.315 22.068 1.8618 -2.3482 -1.6282 +52492TIP3 OH269082 11.421 10.861 20.232 -0.6309 0.0936 -0.8023 +52492TIP3 H169083 11.499 10.899 20.190 -0.7065 2.0481 0.6875 +52492TIP3 H269084 11.432 10.767 20.221 1.7131 0.3264 -1.0642 +52493TIP3 OH269085 2.836 6.882 2.824 -0.0557 0.1897 -0.1651 +52493TIP3 H169086 2.777 6.808 2.839 -1.8648 1.7230 0.7113 +52493TIP3 H269087 2.890 6.887 2.903 0.3636 -0.4113 -0.4041 +52494TIP3 OH269088 5.747 7.854 21.623 0.2364 0.2326 0.5673 +52494TIP3 H169089 5.790 7.863 21.708 0.2713 -0.0181 0.5768 +52494TIP3 H269090 5.780 7.928 21.572 -1.4640 1.6751 1.4711 +52495TIP3 OH269091 8.537 7.206 22.583 0.6303 0.0542 0.3949 +52495TIP3 H169092 8.555 7.254 22.502 -1.1372 1.8435 0.9713 +52495TIP3 H269093 8.516 7.117 22.555 -0.3808 0.7534 -1.1868 +52496TIP3 OH269094 1.391 2.309 0.393 -0.4526 0.2515 -0.4818 +52496TIP3 H169095 1.403 2.266 0.308 1.7548 -2.7218 1.1498 +52496TIP3 H269096 1.478 2.311 0.431 -1.7824 -1.6349 3.0684 +52497TIP3 OH269097 7.896 8.882 20.641 -0.0925 0.0932 0.0551 +52497TIP3 H169098 7.975 8.915 20.600 0.5006 -0.7872 0.4661 +52497TIP3 H269099 7.918 8.876 20.734 -0.1386 -1.5049 -0.0095 +52498TIP3 OH269100 8.962 6.770 22.824 0.0082 0.0076 0.3414 +52498TIP3 H169101 9.044 6.820 22.828 -0.3138 0.6040 -0.1999 +52498TIP3 H269102 8.893 6.837 22.825 -0.4726 -0.4773 0.5833 +52499TIP3 OH269103 3.124 9.821 2.209 0.0161 0.2978 -1.2552 +52499TIP3 H169104 3.039 9.793 2.242 -0.2429 0.3583 -1.8571 +52499TIP3 H269105 3.173 9.847 2.287 -0.2826 -0.3579 -0.8422 +52500TIP3 OH269106 5.416 11.108 21.846 -0.8703 0.0836 0.3460 +52500TIP3 H169107 5.483 11.102 21.914 0.1927 0.3914 -0.6485 +52500TIP3 H269108 5.419 11.024 21.801 -1.3549 -0.0055 0.4739 +52501TIP3 OH269109 2.275 7.786 2.137 -0.0044 -1.0323 0.0786 +52501TIP3 H169110 2.364 7.795 2.171 -0.2062 -0.9392 0.5993 +52501TIP3 H269111 2.230 7.865 2.168 -0.0091 -0.5955 -1.0120 +52502TIP3 OH269112 7.477 9.250 2.880 0.0402 -0.8519 -0.3480 +52502TIP3 H169113 7.554 9.288 2.922 -0.4610 0.3932 -0.5159 +52502TIP3 H269114 7.461 9.307 2.805 -1.1791 -0.9800 -0.1920 +52503TIP3 OH269115 9.124 4.094 0.614 0.7188 -0.0729 -0.0783 +52503TIP3 H169116 9.129 4.078 0.519 1.5051 2.4958 -0.5346 +52503TIP3 H269117 9.035 4.068 0.638 0.5834 -0.9955 -1.4393 +52504TIP3 OH269118 6.352 10.943 23.166 0.4082 0.2143 -0.2049 +52504TIP3 H169119 6.402 10.921 23.088 0.2172 0.1570 -0.3096 +52504TIP3 H269120 6.368 10.870 23.226 -1.0921 -0.7701 -0.9477 +52505TIP3 OH269121 4.041 9.059 1.370 0.9205 0.3120 0.0794 +52505TIP3 H169122 4.005 8.973 1.392 0.5730 0.3688 -0.2707 +52505TIP3 H269123 3.970 9.120 1.386 0.6476 0.3528 -1.2273 +52506TIP3 OH269124 1.386 8.336 0.035 0.0497 0.0206 -0.4092 +52506TIP3 H169125 1.401 8.353 -0.058 -0.3469 -0.0744 -0.4936 +52506TIP3 H269126 1.330 8.258 0.036 -1.1534 0.8654 -0.1303 +52507TIP3 OH269127 0.969 0.359 23.349 -0.0902 0.4451 0.2429 +52507TIP3 H169128 1.019 0.424 23.399 0.7740 0.5667 -0.7499 +52507TIP3 H269129 0.898 0.409 23.308 -0.6380 0.3925 1.0979 +52508TIP3 OH269130 10.866 0.407 20.861 0.1328 0.3081 0.1930 +52508TIP3 H169131 10.812 0.475 20.821 -0.4297 0.1153 0.6117 +52508TIP3 H269132 10.874 0.432 20.953 -1.2914 -0.9089 0.6958 +52509TIP3 OH269133 8.095 3.585 21.728 0.2153 -0.1610 0.1902 +52509TIP3 H169134 8.106 3.516 21.663 0.8669 0.6667 -0.5868 +52509TIP3 H269135 8.043 3.653 21.684 0.3914 0.2672 0.6318 +52510TIP3 OH269136 10.240 5.571 20.269 0.0546 0.3697 -0.2832 +52510TIP3 H169137 10.166 5.611 20.315 -0.5562 -0.3120 -0.6554 +52510TIP3 H269138 10.284 5.519 20.336 0.9786 1.7883 0.2599 +52511TIP3 OH269139 5.545 7.147 20.270 -0.5699 0.1070 -0.0794 +52511TIP3 H169140 5.572 7.224 20.320 -0.1296 0.4947 -0.8982 +52511TIP3 H269141 5.617 7.086 20.279 -0.4833 0.1835 -0.2550 +52512TIP3 OH269142 10.050 5.177 2.475 -0.3258 -0.3029 0.1541 +52512TIP3 H169143 10.123 5.135 2.521 -1.2391 -0.9988 0.9982 +52512TIP3 H269144 10.014 5.109 2.419 0.9446 0.6061 -1.8930 +52513TIP3 OH269145 7.516 6.293 1.491 0.9969 -0.2751 0.2172 +52513TIP3 H169146 7.489 6.372 1.538 -0.9211 -1.0258 0.4929 +52513TIP3 H269147 7.569 6.244 1.554 0.4885 -0.1286 0.7716 +52514TIP3 OH269148 2.373 1.774 19.256 -0.1174 -0.2957 0.2675 +52514TIP3 H169149 2.433 1.806 19.188 -1.7141 2.2677 -0.0379 +52514TIP3 H269150 2.286 1.781 19.217 -0.8380 -1.9674 1.4381 +52515TIP3 OH269151 2.860 10.882 0.823 -0.3053 0.2116 -0.5439 +52515TIP3 H169152 2.900 10.954 0.775 -2.7766 1.2595 -1.1824 +52515TIP3 H269153 2.874 10.904 0.915 0.0748 0.8531 -0.7469 +52516TIP3 OH269154 7.312 6.267 20.259 0.0753 -0.5085 0.4335 +52516TIP3 H169155 7.351 6.179 20.263 -1.0737 -1.0099 1.2848 +52516TIP3 H269156 7.249 6.261 20.187 1.7115 0.3965 -1.1648 +52517TIP3 OH269157 8.429 9.308 2.158 0.4036 0.1431 0.2846 +52517TIP3 H169158 8.384 9.382 2.117 -0.6254 -1.2380 -1.2215 +52517TIP3 H269159 8.469 9.345 2.237 -0.3184 2.2184 -0.2444 +52518TIP3 OH269160 5.627 8.545 22.526 -0.4178 -0.1224 -0.0971 +52518TIP3 H169161 5.624 8.637 22.552 1.7516 -0.1726 0.5260 +52518TIP3 H269162 5.670 8.545 22.441 1.6475 -0.6774 0.8969 +52519TIP3 OH269163 10.099 3.934 0.408 -0.0318 0.2523 0.2424 +52519TIP3 H169164 10.066 3.901 0.492 -1.5921 0.6799 -0.1660 +52519TIP3 H269165 10.021 3.941 0.353 0.9977 -0.3222 -1.3687 +52520TIP3 OH269166 2.600 7.256 18.923 -0.3131 0.7028 0.3739 +52520TIP3 H169167 2.531 7.321 18.929 -1.2377 -0.2323 0.1452 +52520TIP3 H269168 2.680 7.307 18.913 -1.1257 1.7943 -0.9209 +52521TIP3 OH269169 6.335 7.772 21.942 -0.3341 -0.4963 -0.4657 +52521TIP3 H169170 6.331 7.760 22.037 0.9475 0.0443 -0.3210 +52521TIP3 H269171 6.247 7.800 21.917 -0.4691 0.1680 0.6952 +52522TIP3 OH269172 1.410 3.296 2.613 0.1229 -0.0942 -0.3109 +52522TIP3 H169173 1.318 3.321 2.623 0.4673 0.7225 1.1594 +52522TIP3 H269174 1.451 3.374 2.575 -0.2230 -1.4096 -3.7401 +52523TIP3 OH269175 7.211 10.659 23.525 -0.1846 0.5287 0.1105 +52523TIP3 H169176 7.296 10.676 23.566 0.2065 2.8058 -1.4334 +52523TIP3 H269177 7.231 10.604 23.449 -0.1110 0.7712 -0.0499 +52524TIP3 OH269178 4.732 7.540 21.993 0.4213 -0.3818 -0.2147 +52524TIP3 H169179 4.743 7.563 22.085 -0.4746 -0.3978 -0.0856 +52524TIP3 H269180 4.730 7.624 21.947 -0.0741 -0.3159 -0.0878 +52525TIP3 OH269181 8.231 2.800 0.364 -0.2045 0.3370 0.5757 +52525TIP3 H169182 8.305 2.765 0.313 1.0566 1.3367 1.6250 +52525TIP3 H269183 8.254 2.779 0.455 -1.7589 -0.2483 0.8545 +52526TIP3 OH269184 3.358 5.084 2.465 -0.4399 -0.2348 0.0933 +52526TIP3 H169185 3.302 5.084 2.543 -2.1771 0.9278 -1.0841 +52526TIP3 H269186 3.447 5.097 2.499 -0.8105 -2.1086 2.0235 +52527TIP3 OH269187 2.513 0.370 3.256 0.4960 -0.1413 -0.4711 +52527TIP3 H169188 2.600 0.330 3.255 0.9425 0.7249 0.8067 +52527TIP3 H269189 2.460 0.311 3.310 0.3669 -0.5071 -0.9932 +52528TIP3 OH269190 9.699 7.362 20.407 -0.0499 0.1215 0.1420 +52528TIP3 H169191 9.688 7.435 20.468 1.8102 -0.6703 1.5026 +52528TIP3 H269192 9.774 7.386 20.354 -0.6367 0.0422 -0.7507 +52529TIP3 OH269193 3.450 10.881 21.130 -0.4231 -0.1412 0.0704 +52529TIP3 H169194 3.362 10.851 21.154 0.4410 -1.9417 1.2349 +52529TIP3 H269195 3.509 10.822 21.177 1.4371 1.6364 0.1280 +52530TIP3 OH269196 8.943 9.753 3.458 0.1398 0.1577 0.5196 +52530TIP3 H169197 8.980 9.790 3.538 1.8792 -0.1813 -0.0901 +52530TIP3 H269198 8.923 9.662 3.481 -1.0000 0.5267 1.0490 +52531TIP3 OH269199 0.309 4.404 2.589 0.0167 -0.0627 -0.4828 +52531TIP3 H169200 0.384 4.373 2.639 -0.3162 -1.6263 -0.9041 +52531TIP3 H269201 0.259 4.325 2.568 -1.9366 0.9529 0.0608 +52532TIP3 OH269202 6.826 10.308 4.443 0.0494 -0.2150 0.4481 +52532TIP3 H169203 6.872 10.277 4.364 0.9176 0.3199 0.7292 +52532TIP3 H269204 6.860 10.396 4.457 -0.9491 0.1273 0.7777 +52533TIP3 OH269205 7.294 7.149 22.887 -0.4196 -0.3573 -0.3818 +52533TIP3 H169206 7.271 7.106 22.970 -0.7825 1.0398 0.2675 +52533TIP3 H269207 7.219 7.130 22.830 -0.5513 -0.6198 -0.1289 +52534TIP3 OH269208 3.790 7.051 21.126 -0.0950 -0.0890 0.3177 +52534TIP3 H169209 3.868 7.074 21.176 -0.7479 0.4625 1.1090 +52534TIP3 H269210 3.822 6.991 21.058 1.4023 1.8276 -0.7779 +52535TIP3 OH269211 11.414 7.088 0.416 -0.2793 -0.7097 -0.1944 +52535TIP3 H169212 11.355 7.079 0.490 -2.1776 0.2900 -1.5066 +52535TIP3 H269213 11.356 7.099 0.340 1.5885 -0.4340 -1.6607 +52536TIP3 OH269214 1.510 3.286 3.051 -0.6229 0.0630 0.5211 +52536TIP3 H169215 1.524 3.380 3.043 -1.3005 0.0420 -1.3222 +52536TIP3 H269216 1.517 3.253 2.961 0.2474 -1.7480 1.1971 +52537TIP3 OH269217 10.479 0.376 22.210 0.2057 0.0833 0.2430 +52537TIP3 H169218 10.551 0.376 22.273 1.5376 1.7406 -1.1451 +52537TIP3 H269219 10.520 0.353 22.127 -0.9740 0.5432 -0.4924 +52538TIP3 OH269220 9.942 10.011 21.166 0.0399 0.5476 1.0938 +52538TIP3 H169221 9.854 10.045 21.182 -0.9472 -1.5370 0.3723 +52538TIP3 H269222 9.975 9.986 21.253 -0.9865 -0.7037 1.1455 +52539TIP3 OH269223 11.234 8.687 1.364 -0.2000 0.3908 0.2347 +52539TIP3 H169224 11.150 8.646 1.348 0.2214 -0.4080 0.0089 +52539TIP3 H269225 11.224 8.731 1.449 -0.7545 0.0715 0.3355 +52540TIP3 OH269226 4.686 9.474 21.870 -0.0491 0.0603 -0.0356 +52540TIP3 H169227 4.656 9.505 21.785 -0.4234 -0.1509 0.0212 +52540TIP3 H269228 4.677 9.550 21.928 3.8606 1.5185 -0.9768 +52541TIP3 OH269229 5.853 0.599 0.132 0.1917 0.4779 0.0889 +52541TIP3 H169230 5.806 0.601 0.049 -1.1784 -0.9845 0.7854 +52541TIP3 H269231 5.924 0.537 0.118 -1.5575 -1.7878 0.7031 +52542TIP3 OH269232 10.316 11.552 2.389 0.3195 0.1588 0.1911 +52542TIP3 H169233 10.374 11.545 2.465 0.5661 -1.0215 -0.0844 +52542TIP3 H269234 10.228 11.550 2.426 0.4380 -0.2210 0.4614 +52543TIP3 OH269235 10.533 5.497 21.312 0.1996 -0.1231 0.3413 +52543TIP3 H169236 10.629 5.501 21.313 0.1789 0.4756 0.2210 +52543TIP3 H269237 10.511 5.492 21.219 0.0446 1.8861 0.2356 +52544TIP3 OH269238 7.262 10.967 22.739 -0.5411 -0.1302 0.0380 +52544TIP3 H169239 7.229 11.037 22.683 0.0819 -1.3851 -1.9822 +52544TIP3 H269240 7.201 10.895 22.726 0.1106 -0.7391 0.3186 +52545TIP3 OH269241 8.885 1.438 2.394 0.2989 -0.2865 0.2693 +52545TIP3 H169242 8.793 1.410 2.399 0.2526 -1.0236 -2.6496 +52545TIP3 H269243 8.901 1.449 2.300 3.0554 0.4161 0.7404 +52546TIP3 OH269244 4.266 1.925 21.067 0.2280 -0.0687 -0.1351 +52546TIP3 H169245 4.297 1.989 21.002 -1.8103 0.3521 -0.7635 +52546TIP3 H269246 4.258 1.844 21.017 -0.4838 0.0379 -0.1989 +52547TIP3 OH269247 2.439 2.162 1.767 0.1507 -0.0801 0.3245 +52547TIP3 H169248 2.519 2.208 1.791 0.3514 -0.3779 0.2195 +52547TIP3 H269249 2.419 2.194 1.678 -2.1084 3.1647 1.8075 +52548TIP3 OH269250 4.014 4.043 4.086 -0.3446 0.6939 0.0834 +52548TIP3 H169251 4.018 4.085 4.000 1.7042 1.1413 0.3390 +52548TIP3 H269252 4.063 4.102 4.143 0.3206 -0.7510 1.0399 +52549TIP3 OH269253 4.379 5.149 2.137 -0.3641 0.1052 0.2097 +52549TIP3 H169254 4.424 5.218 2.187 -0.7450 0.9837 -0.6365 +52549TIP3 H269255 4.448 5.087 2.115 0.0474 0.3799 0.6965 +52550TIP3 OH269256 1.838 6.067 3.001 0.0938 -0.0179 0.1808 +52550TIP3 H169257 1.808 6.158 3.001 0.2287 0.0675 1.9251 +52550TIP3 H269258 1.800 6.029 2.922 2.3984 2.2628 -2.2479 +52551TIP3 OH269259 0.063 11.358 3.022 -0.3947 -0.2425 0.3148 +52551TIP3 H169260 0.070 11.289 3.089 -0.5650 -0.9803 -0.4058 +52551TIP3 H269261 -0.032 11.374 3.015 -0.5769 -1.7420 -1.2770 +52552TIP3 OH269262 1.921 0.517 0.294 -0.3680 -0.1735 -0.7451 +52552TIP3 H169263 1.940 0.569 0.216 0.0593 -0.4890 -0.8519 +52552TIP3 H269264 2.000 0.465 0.308 -0.7303 -0.6699 -0.5370 +52553TIP3 OH269265 0.915 0.225 1.849 -0.0758 0.3616 -0.2447 +52553TIP3 H169266 0.968 0.242 1.926 -0.3745 0.0118 0.0390 +52553TIP3 H269267 0.836 0.182 1.882 -1.4113 2.4857 -0.3965 +52554TIP3 OH269268 5.426 7.688 0.582 0.0038 0.0536 0.2741 +52554TIP3 H169269 5.376 7.769 0.589 0.3306 0.3206 -0.3276 +52554TIP3 H269270 5.392 7.632 0.651 0.8592 1.2754 1.7425 +52555TIP3 OH269271 2.745 1.135 19.471 0.2811 0.2557 0.0412 +52555TIP3 H169272 2.682 1.173 19.410 0.5137 0.7360 0.0957 +52555TIP3 H269273 2.830 1.164 19.439 0.6024 -1.5543 -0.8554 +52556TIP3 OH269274 9.344 7.640 0.779 -0.0227 0.0006 -0.2449 +52556TIP3 H169275 9.381 7.721 0.816 -0.8611 0.0128 0.6122 +52556TIP3 H269276 9.331 7.583 0.855 -1.1668 -0.2252 -0.5825 +52557TIP3 OH269277 10.629 1.156 20.608 0.6024 -0.0917 -0.6830 +52557TIP3 H169278 10.703 1.131 20.664 0.5037 0.4143 -0.3121 +52557TIP3 H269279 10.562 1.089 20.624 0.5492 0.0856 -0.1359 +52558TIP3 OH269280 7.297 2.179 22.546 0.3760 0.2114 0.1489 +52558TIP3 H169281 7.264 2.257 22.590 -0.8078 0.9065 -1.8370 +52558TIP3 H269282 7.234 2.110 22.569 -1.4369 1.0431 -1.9295 +52559TIP3 OH269283 8.925 2.272 2.274 -0.3811 -0.0746 0.2641 +52559TIP3 H169284 8.904 2.359 2.240 0.1566 0.1533 0.5023 +52559TIP3 H269285 8.850 2.248 2.329 -0.6529 0.1185 -0.0181 +52560TIP3 OH269286 2.010 10.586 21.052 -0.1309 0.1405 -0.3493 +52560TIP3 H169287 1.951 10.655 21.084 -0.6397 -0.2577 -0.4119 +52560TIP3 H269288 2.087 10.593 21.107 0.3160 1.5260 -1.1069 +52561TIP3 OH269289 2.996 10.769 20.236 0.3423 0.2849 0.1197 +52561TIP3 H169290 3.031 10.858 20.236 1.2927 -0.0740 0.2969 +52561TIP3 H269291 3.062 10.718 20.283 -1.3831 -0.0681 2.2756 +52562TIP3 OH269292 6.760 1.375 0.633 0.0755 -0.4240 -0.1033 +52562TIP3 H169293 6.815 1.387 0.710 0.0085 -0.5421 -0.0371 +52562TIP3 H269294 6.782 1.288 0.601 0.3752 -0.2306 -0.4363 +52563TIP3 OH269295 2.413 1.493 3.087 -0.7177 0.2162 0.1947 +52563TIP3 H169296 2.446 1.405 3.108 1.1872 0.4488 -1.5419 +52563TIP3 H269297 2.431 1.545 3.165 -0.2321 -0.5244 0.5835 +52564TIP3 OH269298 7.622 0.329 3.313 -0.8079 -0.2350 0.2656 +52564TIP3 H169299 7.620 0.406 3.371 0.1508 0.5045 -0.6395 +52564TIP3 H269300 7.614 0.254 3.372 1.2530 0.4352 1.5209 +52565TIP3 OH269301 5.406 10.843 21.726 -0.2347 0.0441 -0.5732 +52565TIP3 H169302 5.423 10.829 21.819 -2.9696 0.6162 0.1144 +52565TIP3 H269303 5.464 10.782 21.681 0.6057 -0.8078 1.5382 +52566TIP3 OH269304 5.677 7.916 1.192 -0.1400 0.0338 0.5208 +52566TIP3 H169305 5.611 7.848 1.208 -0.7062 0.3802 -0.2618 +52566TIP3 H269306 5.630 7.985 1.145 1.1475 -0.4955 -1.7310 +52567TIP3 OH269307 10.382 6.424 19.882 0.6321 0.4245 0.0483 +52567TIP3 H169308 10.332 6.505 19.873 0.2547 0.3084 0.9788 +52567TIP3 H269309 10.324 6.356 19.846 -0.1876 0.1971 1.6965 +52568TIP3 OH269310 6.139 6.613 21.309 -0.4050 0.3456 0.4178 +52568TIP3 H169311 6.133 6.644 21.219 -0.1635 2.0834 0.9454 +52568TIP3 H269312 6.230 6.630 21.334 -0.7027 0.7965 1.2693 +52569TIP3 OH269313 1.526 5.764 22.731 0.3261 0.5218 0.1745 +52569TIP3 H169314 1.481 5.827 22.676 0.6293 -0.7580 -1.6314 +52569TIP3 H269315 1.511 5.795 22.821 -1.0584 2.1018 -0.5545 +52570TIP3 OH269316 6.425 2.661 1.676 -0.2034 -0.2323 -0.4933 +52570TIP3 H169317 6.385 2.582 1.711 -0.8321 -0.0156 -0.7219 +52570TIP3 H269318 6.352 2.718 1.653 0.2459 0.4833 -0.1821 +52571TIP3 OH269319 4.346 3.931 2.130 0.1482 0.1874 -0.1520 +52571TIP3 H169320 4.260 3.959 2.098 -0.8378 0.8623 2.7825 +52571TIP3 H269321 4.327 3.861 2.193 1.6769 0.6304 0.8675 +52572TIP3 OH269322 2.666 5.665 2.143 0.5514 -0.3913 0.1458 +52572TIP3 H169323 2.737 5.642 2.083 0.4026 1.0713 -0.6478 +52572TIP3 H269324 2.633 5.749 2.110 -0.2618 -0.0810 1.6446 +52573TIP3 OH269325 2.677 0.340 2.105 0.1138 -0.3039 -0.0610 +52573TIP3 H169326 2.715 0.427 2.114 1.0612 -0.6287 -0.7613 +52573TIP3 H269327 2.746 0.287 2.066 0.0756 -1.7763 1.7507 +52574TIP3 OH269328 11.313 9.820 21.346 -0.2164 -0.0690 0.1287 +52574TIP3 H169329 11.306 9.801 21.440 1.5185 -1.5077 0.0316 +52574TIP3 H269330 11.317 9.915 21.341 -1.6616 0.0957 1.3810 +52575TIP3 OH269331 0.620 0.404 1.908 -0.1708 0.1612 0.7853 +52575TIP3 H169332 0.525 0.412 1.918 -0.1785 -0.7639 1.5755 +52575TIP3 H269333 0.637 0.309 1.907 0.8228 0.3155 1.4671 +52576TIP3 OH269334 10.330 9.425 22.570 0.1598 0.0638 -0.4749 +52576TIP3 H169335 10.358 9.341 22.534 0.0062 0.4204 -1.4527 +52576TIP3 H269336 10.250 9.404 22.618 1.5053 -0.7842 1.5268 +52577TIP3 OH269337 4.564 7.885 0.554 -0.1309 -0.0610 0.1011 +52577TIP3 H169338 4.517 7.815 0.598 -0.2637 0.0772 0.1796 +52577TIP3 H269339 4.610 7.842 0.482 0.5151 -0.3769 0.6916 +52578TIP3 OH269340 4.134 10.615 21.636 -0.4084 0.5467 -0.5161 +52578TIP3 H169341 4.182 10.565 21.571 0.4450 2.2749 -1.2910 +52578TIP3 H269342 4.044 10.581 21.631 0.0353 -0.5366 -1.3548 +52579TIP3 OH269343 1.901 4.601 21.500 -0.1897 -0.0506 -0.4186 +52579TIP3 H169344 1.816 4.623 21.539 -0.7811 -3.4320 0.4672 +52579TIP3 H269345 1.964 4.653 21.550 -1.5119 0.6020 0.6504 +52580TIP3 OH269346 6.886 10.172 0.521 0.4414 -0.0108 0.0102 +52580TIP3 H169347 6.897 10.247 0.462 2.8416 -0.0344 0.3408 +52580TIP3 H269348 6.970 10.127 0.518 -0.1130 -1.2489 1.7817 +52581TIP3 OH269349 2.505 6.110 3.645 -0.1603 -0.3084 -0.0711 +52581TIP3 H169350 2.466 6.180 3.697 1.3577 0.0648 0.6209 +52581TIP3 H269351 2.560 6.155 3.581 -1.3119 -0.7942 -1.4542 +52582TIP3 OH269352 1.224 5.965 23.376 -0.3887 0.7180 0.0414 +52582TIP3 H169353 1.163 6.031 23.409 -0.7677 -0.1662 1.1500 +52582TIP3 H269354 1.283 5.947 23.449 0.7209 0.9729 -0.7636 +52583TIP3 OH269355 9.922 1.270 21.493 -0.5042 -0.0894 -0.1018 +52583TIP3 H169356 9.966 1.191 21.462 0.8002 -0.0550 1.5207 +52583TIP3 H269357 9.854 1.238 21.553 -0.0428 0.0137 0.4768 +52584TIP3 OH269358 3.054 8.924 1.340 0.3864 0.3376 -1.1552 +52584TIP3 H169359 3.115 8.985 1.382 -0.8803 -1.2061 3.5108 +52584TIP3 H269360 2.967 8.957 1.363 -0.3591 -1.4341 -1.2780 +52585TIP3 OH269361 1.151 10.596 1.134 0.1102 -0.1594 0.0868 +52585TIP3 H169362 1.105 10.680 1.133 -1.3223 -0.9030 -1.0702 +52585TIP3 H269363 1.213 10.603 1.207 -1.0909 1.3007 1.0275 +52586TIP3 OH269364 2.946 7.596 0.324 -0.3035 0.1129 -0.0529 +52586TIP3 H169365 2.999 7.668 0.359 1.6756 -0.7668 -1.0740 +52586TIP3 H269366 2.899 7.635 0.251 -0.3285 0.6943 0.2675 +52587TIP3 OH269367 0.699 5.231 3.100 -0.1680 -0.6040 0.0240 +52587TIP3 H169368 0.618 5.185 3.118 -0.4399 0.6637 2.5048 +52587TIP3 H269369 0.767 5.179 3.144 0.1807 -0.9416 -0.8959 +52588TIP3 OH269370 10.443 5.961 21.481 -0.1331 0.1210 0.2638 +52588TIP3 H169371 10.389 5.919 21.415 1.9679 0.2585 -1.6611 +52588TIP3 H269372 10.390 6.034 21.513 -0.3909 1.6119 -3.1132 +52589TIP3 OH269373 1.634 3.578 23.489 -0.0477 -0.7689 0.1502 +52589TIP3 H169374 1.556 3.615 23.530 0.8173 2.5720 -0.9403 +52589TIP3 H269375 1.707 3.615 23.538 0.9219 -2.7402 0.2807 +52590TIP3 OH269376 7.484 0.969 0.911 -0.0691 -0.2768 0.7664 +52590TIP3 H169377 7.579 0.972 0.902 -0.0114 1.2288 1.5449 +52590TIP3 H269378 7.467 0.892 0.965 0.6305 -1.0546 -0.1069 +52591TIP3 OH269379 3.071 7.764 1.518 -0.1791 -0.0325 0.2654 +52591TIP3 H169380 3.141 7.703 1.541 -0.9129 -1.1035 -0.2123 +52591TIP3 H269381 3.038 7.796 1.602 1.2937 1.0202 0.4831 +52592TIP3 OH269382 7.889 3.978 22.576 0.4051 -0.2011 -0.6975 +52592TIP3 H169383 7.797 3.951 22.584 0.2574 0.5355 0.1470 +52592TIP3 H269384 7.935 3.926 22.642 0.1094 1.5748 0.9858 +52593TIP3 OH269385 0.835 7.180 0.294 1.0336 0.0061 0.8148 +52593TIP3 H169386 0.912 7.124 0.304 1.2161 0.0871 -0.0786 +52593TIP3 H269387 0.870 7.269 0.291 0.9857 0.0048 -0.2714 +52594TIP3 OH269388 3.660 4.817 2.046 -0.1160 0.3350 0.4016 +52594TIP3 H169389 3.729 4.838 1.982 0.7671 0.5330 1.3965 +52594TIP3 H269390 3.582 4.862 2.013 0.7459 1.8418 0.3452 +52595TIP3 OH269391 2.678 9.021 19.204 0.1170 -1.2403 -0.0494 +52595TIP3 H169392 2.705 9.032 19.113 0.2600 5.0375 0.2761 +52595TIP3 H269393 2.759 9.028 19.254 -0.1838 -2.5400 0.6692 +52596TIP3 OH269394 2.630 8.372 2.624 0.5268 0.2965 -0.1217 +52596TIP3 H169395 2.572 8.402 2.554 2.3883 -0.8274 -2.2825 +52596TIP3 H269396 2.666 8.453 2.661 0.2199 0.9101 -1.1143 +52597TIP3 OH269397 4.699 4.949 2.348 -0.5816 -0.1988 -0.5454 +52597TIP3 H169398 4.658 4.865 2.366 0.3128 -0.1824 2.0103 +52597TIP3 H269399 4.657 5.010 2.409 2.6814 -0.0833 1.8232 +52598TIP3 OH269400 1.679 7.188 1.627 -0.1395 0.6347 0.1500 +52598TIP3 H169401 1.713 7.203 1.538 0.3070 -3.7991 -0.6424 +52598TIP3 H269402 1.584 7.180 1.615 -0.1464 0.6697 0.1821 +52599TIP3 OH269403 1.157 1.122 23.315 0.7910 0.3744 -0.1648 +52599TIP3 H169404 1.114 1.200 23.278 -1.0672 -0.9026 -0.8326 +52599TIP3 H269405 1.167 1.063 23.241 1.3389 -0.3965 0.5128 +52600TIP3 OH269406 7.220 7.827 21.539 0.0802 0.1058 -0.0368 +52600TIP3 H169407 7.170 7.908 21.539 -0.1991 -0.0151 -1.8513 +52600TIP3 H269408 7.302 7.849 21.582 0.1998 1.4895 -0.9175 +52601TIP3 OH269409 7.205 2.481 0.691 -0.8158 -0.1741 -0.1827 +52601TIP3 H169410 7.136 2.520 0.637 -0.6979 2.4210 1.3775 +52601TIP3 H269411 7.167 2.476 0.779 -0.4795 -2.8710 -0.1162 +52602TIP3 OH269412 1.651 2.722 1.790 0.3641 -0.3008 0.2472 +52602TIP3 H169413 1.641 2.641 1.841 -1.3209 -0.1745 0.1941 +52602TIP3 H269414 1.561 2.745 1.764 0.7755 1.6793 0.4047 +52603TIP3 OH269415 11.137 10.966 22.591 -0.5264 -0.6824 0.0752 +52603TIP3 H169416 11.189 10.977 22.511 -0.0262 2.3402 0.7114 +52603TIP3 H269417 11.184 10.898 22.640 1.9503 0.7408 -0.1356 +52604TIP3 OH269418 2.104 3.664 22.093 -0.2188 0.0921 0.0237 +52604TIP3 H169419 2.177 3.715 22.128 -0.2143 -0.0525 0.2235 +52604TIP3 H269420 2.106 3.582 22.142 -1.3743 0.6286 1.0294 +52605TIP3 OH269421 2.518 5.210 19.479 0.2126 0.0839 -0.0559 +52605TIP3 H169422 2.461 5.185 19.552 1.7212 -0.7019 0.9089 +52605TIP3 H269423 2.523 5.305 19.483 0.4954 0.0371 1.0720 +52606TIP3 OH269424 1.216 3.155 3.597 0.0142 -0.0845 -0.0978 +52606TIP3 H169425 1.272 3.120 3.527 0.0483 -0.2325 0.0030 +52606TIP3 H269426 1.181 3.077 3.641 -0.1403 0.0081 -0.0564 +52607TIP3 OH269427 5.810 1.113 1.348 -0.1072 -0.2319 0.4838 +52607TIP3 H169428 5.860 1.032 1.359 1.0205 0.4319 0.4749 +52607TIP3 H269429 5.795 1.144 1.438 -1.6025 -1.0492 0.5424 +52608TIP3 OH269430 8.022 11.038 3.666 -0.1980 0.0228 0.5196 +52608TIP3 H169431 8.009 10.945 3.681 -1.6496 -0.0148 -0.7340 +52608TIP3 H269432 7.998 11.080 3.748 1.9499 -0.7492 1.6319 +52609TIP3 OH269433 9.478 9.853 2.034 -0.3383 0.1571 0.1342 +52609TIP3 H169434 9.388 9.824 2.018 0.3888 -1.3904 -1.5599 +52609TIP3 H269435 9.526 9.824 1.957 1.8280 0.0778 1.4391 +52610TIP3 OH269436 2.376 7.324 19.791 0.2353 -0.5389 -0.1215 +52610TIP3 H169437 2.314 7.374 19.844 1.2171 -0.5023 1.0479 +52610TIP3 H269438 2.443 7.296 19.853 1.6351 -0.1885 -1.4056 +52611TIP3 OH269439 0.994 1.290 2.182 -0.4151 -0.1523 0.1663 +52611TIP3 H169440 0.969 1.350 2.252 2.8677 1.9219 -0.1942 +52611TIP3 H269441 1.023 1.211 2.228 0.4665 0.6926 1.1261 +52612TIP3 OH269442 3.395 0.267 20.645 0.1754 0.1177 0.0933 +52612TIP3 H169443 3.389 0.191 20.703 0.3398 0.7685 0.9788 +52612TIP3 H269444 3.306 0.301 20.641 -0.0264 -0.4876 -0.8229 +52613TIP3 OH269445 9.890 3.591 21.642 0.3866 -0.0010 0.4021 +52613TIP3 H169446 9.801 3.578 21.674 -0.2463 -0.6740 -1.4589 +52613TIP3 H269447 9.907 3.684 21.655 -0.3286 0.0046 1.3900 +52614TIP3 OH269448 2.022 0.951 1.923 -0.4280 0.2821 -0.0769 +52614TIP3 H169449 2.062 0.886 1.981 -0.1902 1.7210 1.4352 +52614TIP3 H269450 2.033 0.914 1.835 1.0720 -1.0031 0.6000 +52615TIP3 OH269451 0.290 5.303 1.921 0.0959 0.4192 0.2012 +52615TIP3 H169452 0.232 5.362 1.970 -1.9592 0.8462 -2.5415 +52615TIP3 H269453 0.231 5.248 1.871 2.0765 -0.6772 -1.0358 +52616TIP3 OH269454 0.158 9.534 21.184 0.1559 -0.3064 -0.1800 +52616TIP3 H169455 0.175 9.562 21.274 0.6524 1.1037 -0.6784 +52616TIP3 H269456 0.063 9.524 21.179 0.1570 -0.7115 0.5869 +52617TIP3 OH269457 0.807 0.395 1.608 -0.0490 -0.1651 0.2212 +52617TIP3 H169458 0.857 0.362 1.534 -3.0395 -1.9386 -1.2067 +52617TIP3 H269459 0.856 0.367 1.685 1.0222 -2.0367 -1.0730 +52618TIP3 OH269460 4.350 10.832 21.545 -0.3055 -0.2001 -1.0192 +52618TIP3 H169461 4.332 10.765 21.610 0.5325 -0.2300 -0.8073 +52618TIP3 H269462 4.309 10.912 21.580 0.8052 -0.0300 -0.0563 +52619TIP3 OH269463 4.749 3.354 0.781 -0.4437 0.1136 -0.1251 +52619TIP3 H169464 4.724 3.339 0.873 -1.1350 -0.9712 -0.4794 +52619TIP3 H269465 4.669 3.387 0.740 0.1669 1.7370 -0.1118 +52620TIP3 OH269466 9.837 4.056 20.665 0.4961 -0.3749 0.2334 +52620TIP3 H169467 9.897 3.984 20.683 -1.5219 -1.9363 1.1460 +52620TIP3 H269468 9.853 4.119 20.736 2.1854 0.0842 -0.5002 +52621TIP3 OH269469 3.070 7.850 20.432 0.7599 0.1084 0.3185 +52621TIP3 H169470 2.984 7.847 20.473 -0.1768 -0.1494 -1.5477 +52621TIP3 H269471 3.101 7.760 20.437 0.5142 0.0150 0.1958 +52622TIP3 OH269472 0.512 9.891 3.418 0.3968 -0.2876 0.1135 +52622TIP3 H169473 0.445 9.896 3.486 1.2540 0.1336 0.9617 +52622TIP3 H269474 0.469 9.921 3.338 -0.5896 -0.6504 0.5030 +52623TIP3 OH269475 0.522 10.310 0.852 -0.1281 0.2720 0.2410 +52623TIP3 H169476 0.586 10.363 0.804 -0.6236 0.3490 -0.3438 +52623TIP3 H269477 0.576 10.246 0.900 0.4208 0.7598 0.2885 +52624TIP3 OH269478 6.976 9.005 3.156 -0.2147 0.0431 0.2980 +52624TIP3 H169479 6.936 9.018 3.242 0.4585 2.1723 0.3408 +52624TIP3 H269480 7.069 8.994 3.174 0.2479 2.5282 -0.2055 +52625TIP3 OH269481 6.345 9.774 0.847 0.0744 0.2138 -0.2184 +52625TIP3 H169482 6.382 9.723 0.775 0.1336 1.0516 -0.7979 +52625TIP3 H269483 6.250 9.770 0.834 0.0754 0.1866 -0.2180 +52626TIP3 OH269484 11.466 4.006 0.235 0.1209 -0.0144 0.1475 +52626TIP3 H169485 11.512 4.079 0.193 -0.7080 -0.7437 -2.1999 +52626TIP3 H269486 11.533 3.940 0.249 0.9006 1.1300 2.3713 +52627TIP3 OH269487 4.050 3.704 2.360 -0.3905 0.5631 -0.1585 +52627TIP3 H169488 4.057 3.779 2.418 -0.5676 -0.1480 0.8152 +52627TIP3 H269489 3.975 3.654 2.393 -0.3736 0.0377 -0.8731 +52628TIP3 OH269490 6.448 11.077 0.701 -0.0614 0.1902 -0.8547 +52628TIP3 H169491 6.438 10.982 0.714 -0.0904 0.1747 -0.9939 +52628TIP3 H269492 6.375 11.100 0.644 -1.3914 0.6585 0.9322 +52629TIP3 OH269493 0.354 6.765 23.106 0.6025 0.0983 -0.1302 +52629TIP3 H169494 0.325 6.675 23.118 2.0515 -0.2743 0.8639 +52629TIP3 H269495 0.284 6.818 23.143 -1.0256 -0.4901 -2.1702 +52630TIP3 OH269496 3.223 2.782 21.426 -0.5451 0.8619 0.0818 +52630TIP3 H169497 3.317 2.781 21.406 -0.8553 1.5112 -1.5221 +52630TIP3 H269498 3.211 2.860 21.480 -0.3452 1.5332 -0.8119 +52631TIP3 OH269499 11.626 6.742 0.635 0.2173 -0.1039 -0.5264 +52631TIP3 H169500 11.596 6.763 0.547 -1.0568 0.7435 0.0860 +52631TIP3 H269501 11.718 6.771 0.636 -0.1112 1.0292 -1.2048 +52632TIP3 OH269502 0.494 1.976 21.769 0.0842 -0.1881 -0.1930 +52632TIP3 H169503 0.465 1.987 21.679 0.3792 0.2728 -0.2325 +52632TIP3 H269504 0.546 2.054 21.788 0.5161 -0.5579 0.1835 +52633TIP3 OH269505 9.295 5.481 20.066 -0.0498 -0.0605 0.2052 +52633TIP3 H169506 9.387 5.480 20.089 -0.2243 -1.6875 0.9129 +52633TIP3 H269507 9.292 5.525 19.980 1.2933 0.5159 0.4340 +52634TIP3 OH269508 1.977 5.389 3.568 0.2740 -0.1014 -0.0823 +52634TIP3 H169509 1.970 5.485 3.566 0.6203 -0.0506 0.8061 +52634TIP3 H269510 1.886 5.359 3.572 0.1872 0.2178 0.4306 +52635TIP3 OH269511 10.212 10.070 21.626 -0.1559 -0.3865 -0.0730 +52635TIP3 H169512 10.239 10.106 21.711 0.3822 4.0370 -1.8137 +52635TIP3 H269513 10.119 10.091 21.619 0.0532 0.3470 -0.9433 +52636TIP3 OH269514 6.928 8.149 23.169 0.4369 0.1855 -0.0758 +52636TIP3 H169515 7.001 8.205 23.195 1.4975 -1.1054 -0.2255 +52636TIP3 H269516 6.882 8.131 23.251 0.7107 0.4106 0.1302 +52637TIP3 OH269517 0.546 11.573 2.282 -0.2556 0.1653 -0.0440 +52637TIP3 H169518 0.569 11.490 2.323 1.4937 -0.0799 -1.4100 +52637TIP3 H269519 0.451 11.568 2.270 -0.1992 -1.6079 -0.0233 +52638TIP3 OH269520 7.033 0.776 4.458 -0.2559 0.6260 0.2547 +52638TIP3 H169521 7.024 0.839 4.387 -0.9105 0.7097 0.3986 +52638TIP3 H269522 6.952 0.725 4.455 0.1230 0.0071 0.3496 +52639TIP3 OH269523 10.612 1.177 19.692 0.2341 0.1882 0.0805 +52639TIP3 H169524 10.637 1.085 19.684 1.2048 0.5679 -1.6215 +52639TIP3 H269525 10.682 1.225 19.648 -0.3618 1.7494 0.7521 +52640TIP3 OH269526 4.282 11.248 20.719 -0.0632 0.1757 0.2812 +52640TIP3 H169527 4.298 11.187 20.791 1.6464 0.7168 0.3856 +52640TIP3 H269528 4.198 11.289 20.742 -0.5944 -1.1630 0.8657 +52641TIP3 OH269529 2.013 5.733 22.274 0.2271 -0.1693 -0.1357 +52641TIP3 H169530 2.043 5.813 22.319 -0.6661 0.0255 0.1332 +52641TIP3 H269531 2.085 5.671 22.287 -0.0219 -0.1495 1.6516 +52642TIP3 OH269532 6.037 5.209 21.569 -0.4206 0.4099 -0.5701 +52642TIP3 H169533 6.030 5.196 21.474 0.7173 -1.3362 -0.4596 +52642TIP3 H269534 5.981 5.141 21.606 -0.0126 0.3957 0.0245 +52643TIP3 OH269535 1.840 0.265 2.632 -0.2525 0.3161 -0.1474 +52643TIP3 H169536 1.811 0.183 2.671 -0.8113 0.4728 -0.2188 +52643TIP3 H269537 1.761 0.319 2.629 0.5151 1.6882 1.9468 +52644TIP3 OH269538 10.651 6.057 20.211 -0.5090 -0.0713 -0.6684 +52644TIP3 H169539 10.698 6.132 20.175 -1.1712 -0.0955 -1.6112 +52644TIP3 H269540 10.695 5.981 20.174 -0.8417 -0.1058 -1.0061 +52645TIP3 OH269541 5.170 3.802 6.209 0.4411 0.4760 0.5476 +52645TIP3 H169542 5.155 3.830 6.299 -0.8129 -1.4459 1.0028 +52645TIP3 H269543 5.152 3.708 6.210 1.4508 0.2025 -1.4926 +52646TIP3 OH269544 6.929 5.810 19.988 -0.1931 0.5123 -0.3483 +52646TIP3 H169545 6.886 5.746 20.046 0.5066 0.8684 0.5792 +52646TIP3 H269546 6.930 5.767 19.902 0.7342 -0.9696 0.3616 +52647TIP3 OH269547 11.618 0.049 20.944 -0.2515 0.2624 -0.2979 +52647TIP3 H169548 11.643 0.021 21.032 -0.3055 1.3787 0.0996 +52647TIP3 H269549 11.535 0.004 20.927 -0.2479 0.0497 0.2370 +52648TIP3 OH269550 8.817 3.703 2.900 0.7142 -0.5513 0.2938 +52648TIP3 H169551 8.731 3.666 2.879 0.9438 0.0117 -1.9288 +52648TIP3 H269552 8.868 3.628 2.931 0.8109 -2.0411 -2.9675 +52649TIP3 OH269553 5.263 8.130 3.063 -0.3359 0.1175 0.1918 +52649TIP3 H169554 5.256 8.034 3.070 -1.8614 0.1750 -0.1622 +52649TIP3 H269555 5.195 8.154 3.001 -2.3756 1.7527 2.8563 +52650TIP3 OH269556 6.226 1.584 2.165 0.4171 0.3444 0.2489 +52650TIP3 H169557 6.199 1.665 2.122 0.2968 0.0481 -0.2421 +52650TIP3 H269558 6.150 1.556 2.215 0.8143 1.1207 1.3398 +52651TIP3 OH269559 8.105 4.791 21.087 -0.1421 -0.2139 -0.1477 +52651TIP3 H169560 8.134 4.828 21.170 0.0357 0.6598 -0.5947 +52651TIP3 H269561 8.177 4.808 21.027 0.0206 -1.4438 -0.3283 +52652TIP3 OH269562 4.097 10.126 0.258 0.1265 0.2786 -0.0885 +52652TIP3 H169563 4.033 10.136 0.329 -0.3779 2.0175 -0.7506 +52652TIP3 H269564 4.129 10.214 0.242 2.1026 -0.4468 -0.3550 +52653TIP3 OH269565 0.506 7.297 22.171 0.1436 0.3232 0.4922 +52653TIP3 H169566 0.447 7.356 22.218 0.1465 0.4730 0.3106 +52653TIP3 H269567 0.453 7.259 22.101 -0.2730 -1.0522 1.5156 +52654TIP3 OH269568 8.831 4.810 1.331 0.0910 0.3043 -0.2901 +52654TIP3 H169569 8.911 4.758 1.321 0.3495 0.6548 -0.0904 +52654TIP3 H269570 8.825 4.826 1.425 -0.4306 -0.0541 -0.2642 +52655TIP3 OH269571 1.375 5.103 0.063 0.3266 -0.6524 -0.3512 +52655TIP3 H169572 1.296 5.087 0.011 1.3051 0.3292 -2.2260 +52655TIP3 H269573 1.441 5.045 0.025 1.0175 -0.0787 -0.0326 +52656TIP3 OH269574 7.432 3.404 0.410 -0.2794 -0.1685 0.1443 +52656TIP3 H169575 7.432 3.310 0.431 2.3356 -0.0140 1.1185 +52656TIP3 H269576 7.444 3.447 0.495 0.9133 0.9318 -0.5703 +52657TIP3 OH269577 7.133 10.523 1.065 -0.3923 0.4593 -0.0230 +52657TIP3 H169578 7.078 10.529 0.987 -0.1062 -0.6571 -0.3351 +52657TIP3 H269579 7.134 10.429 1.085 1.8135 0.3758 -0.3410 +52658TIP3 OH269580 3.073 2.423 20.753 0.1753 0.1621 -0.2624 +52658TIP3 H169581 2.996 2.441 20.699 1.3960 0.1836 -2.0792 +52658TIP3 H269582 3.053 2.340 20.796 -0.7606 0.0417 -0.8898 +52659TIP3 OH269583 6.497 8.937 2.257 -0.6639 0.0656 0.2339 +52659TIP3 H169584 6.538 8.998 2.196 1.1610 0.8234 2.1059 +52659TIP3 H269585 6.537 8.852 2.238 -1.0425 0.0339 -0.4352 +52660TIP3 OH269586 3.882 6.412 20.673 0.2876 -0.1209 0.2267 +52660TIP3 H169587 3.955 6.429 20.732 -0.4561 0.7122 0.9292 +52660TIP3 H269588 3.823 6.487 20.683 1.0276 1.0787 -3.0302 +52661TIP3 OH269589 9.756 3.645 22.360 0.1339 0.4653 -0.6745 +52661TIP3 H169590 9.812 3.693 22.301 0.3279 -1.8112 -2.4999 +52661TIP3 H269591 9.735 3.706 22.430 0.2658 3.1648 -2.8486 +52662TIP3 OH269592 11.106 1.029 0.573 0.0689 -0.2222 -0.6515 +52662TIP3 H169593 11.188 1.040 0.524 0.0040 -0.7233 -0.8717 +52662TIP3 H269594 11.106 0.937 0.599 -1.0085 -0.5275 -1.6918 +52663TIP3 OH269595 11.503 7.936 23.368 -0.4199 -0.1116 -0.7035 +52663TIP3 H169596 11.476 7.993 23.440 0.6250 -0.5548 0.0675 +52663TIP3 H269597 11.529 7.997 23.298 -1.4904 0.3180 -0.7364 +52664TIP3 OH269598 8.584 3.840 0.645 -0.0433 -0.0625 -0.5171 +52664TIP3 H169599 8.605 3.805 0.731 -1.5312 -1.1713 -0.5776 +52664TIP3 H269600 8.510 3.899 0.660 0.6899 0.9627 -0.8258 +52665TIP3 OH269601 6.096 4.353 21.214 0.4649 -0.3152 0.0765 +52665TIP3 H169602 6.154 4.428 21.224 -0.4924 0.4165 0.2361 +52665TIP3 H269603 6.145 4.279 21.251 1.6491 0.0956 -0.6143 +52666TIP3 OH269604 2.095 6.017 3.756 0.3882 0.1955 0.5510 +52666TIP3 H169605 2.044 6.005 3.836 0.8716 -0.3126 0.7919 +52666TIP3 H269606 2.030 6.032 3.688 0.0019 1.3386 1.1559 +52667TIP3 OH269607 6.474 7.867 5.055 0.5041 -0.7299 -0.1674 +52667TIP3 H169608 6.537 7.843 5.124 0.4756 1.2813 0.6440 +52667TIP3 H269609 6.390 7.835 5.087 0.7486 -1.2936 -0.0823 +52668TIP3 OH269610 11.467 1.037 20.666 -0.1124 -0.2265 -0.0720 +52668TIP3 H169611 11.521 1.016 20.742 -0.4211 0.8216 0.4543 +52668TIP3 H269612 11.491 1.126 20.644 -1.2164 0.0589 -0.1797 +52669TIP3 OH269613 3.761 10.815 1.149 -0.8482 -0.6605 0.2700 +52669TIP3 H169614 3.685 10.760 1.132 -0.9025 -0.5664 0.2058 +52669TIP3 H269615 3.782 10.853 1.063 0.0016 -1.6169 0.0373 +52670TIP3 OH269616 10.784 9.589 4.150 0.7621 -0.1796 0.2076 +52670TIP3 H169617 10.757 9.569 4.240 -1.1113 0.7366 -0.0969 +52670TIP3 H269618 10.811 9.681 4.153 -0.8446 0.3561 -0.4252 +52671TIP3 OH269619 3.402 7.785 1.830 0.0971 -0.1461 0.7268 +52671TIP3 H169620 3.337 7.716 1.817 -0.3329 -0.5971 4.2079 +52671TIP3 H269621 3.351 7.865 1.838 0.3902 0.2199 -0.8280 +52672TIP3 OH269622 8.395 7.618 0.221 -0.1220 -0.1409 -0.1492 +52672TIP3 H169623 8.336 7.580 0.156 -0.2583 1.7398 -1.2015 +52672TIP3 H269624 8.337 7.669 0.278 0.2781 0.1643 -0.0118 +52673TIP3 OH269625 10.051 8.341 22.143 -0.1703 -0.0173 -0.0854 +52673TIP3 H169626 10.082 8.431 22.131 -1.0632 -0.0209 -3.5771 +52673TIP3 H269627 9.964 8.350 22.182 0.7382 0.3847 2.0222 +52674TIP3 OH269628 3.074 2.012 3.274 0.2944 -0.0634 -0.1515 +52674TIP3 H169629 3.075 1.922 3.305 -1.5378 0.4138 1.5436 +52674TIP3 H269630 3.046 2.006 3.183 -1.8817 -1.1385 0.5202 +52675TIP3 OH269631 0.363 6.588 22.521 -0.6645 0.6644 0.0188 +52675TIP3 H169632 0.443 6.636 22.541 1.8070 -3.2719 0.6819 +52675TIP3 H269633 0.347 6.535 22.599 -1.0744 -2.1670 -1.8511 +52676TIP3 OH269634 2.259 3.583 0.497 -0.2941 0.6153 -0.6325 +52676TIP3 H169635 2.246 3.645 0.425 -2.4977 -0.2653 -1.0712 +52676TIP3 H269636 2.174 3.542 0.508 0.5975 -0.8985 0.9953 +52677TIP3 OH269637 11.664 6.365 20.769 0.1468 0.2938 -0.0729 +52677TIP3 H169638 11.738 6.304 20.771 -0.4617 -0.5202 -1.0220 +52677TIP3 H269639 11.644 6.381 20.861 1.2190 0.1772 0.1967 +52678TIP3 OH269640 9.437 3.464 2.785 0.3987 -0.2085 0.1347 +52678TIP3 H169641 9.414 3.414 2.707 0.4874 0.1412 -0.1198 +52678TIP3 H269642 9.428 3.556 2.758 1.3875 -0.0672 0.2409 +52679TIP3 OH269643 7.564 5.853 3.596 -0.0749 -0.1315 0.0497 +52679TIP3 H169644 7.608 5.800 3.530 0.6568 1.3586 -0.7198 +52679TIP3 H269645 7.523 5.924 3.546 -0.4230 0.4233 1.0905 +52680TIP3 OH269646 2.612 6.511 2.762 0.2501 0.2298 -0.3035 +52680TIP3 H169647 2.562 6.587 2.733 -0.8039 -0.2573 0.2058 +52680TIP3 H269648 2.547 6.451 2.798 1.1725 -0.5048 0.1891 +52681TIP3 OH269649 5.397 11.063 22.670 0.1364 -0.0376 0.4340 +52681TIP3 H169650 5.380 10.979 22.628 0.0962 -0.5936 1.5081 +52681TIP3 H269651 5.465 11.043 22.735 0.0156 0.7254 0.8018 +52682TIP3 OH269652 4.121 7.860 20.975 0.1339 -0.2759 -0.1221 +52682TIP3 H169653 4.143 7.873 20.883 0.1547 3.1226 0.2353 +52682TIP3 H269654 4.202 7.876 21.022 -0.2910 -0.1466 0.5862 +52683TIP3 OH269655 11.424 1.216 22.929 -0.5371 0.2811 -0.1051 +52683TIP3 H169656 11.508 1.261 22.929 -1.2588 1.7031 -0.0390 +52683TIP3 H269657 11.394 1.221 22.838 -1.2277 1.1785 0.1497 +52684TIP3 OH269658 3.576 9.109 20.754 0.5034 -0.5896 -0.6811 +52684TIP3 H169659 3.603 9.196 20.725 0.3757 -0.4564 -0.4020 +52684TIP3 H269660 3.522 9.125 20.831 1.9797 -1.0108 0.5013 +52685TIP3 OH269661 8.866 10.503 3.230 -0.3875 0.6788 0.6563 +52685TIP3 H169662 8.791 10.445 3.241 -1.1835 1.7703 1.1279 +52685TIP3 H269663 8.860 10.564 3.304 0.2529 1.5639 -0.0063 +52686TIP3 OH269664 7.481 7.327 20.176 0.2178 -0.0430 0.2198 +52686TIP3 H169665 7.414 7.337 20.244 1.3016 0.5581 1.2472 +52686TIP3 H269666 7.441 7.364 20.098 -0.5187 0.6681 0.9079 +52687TIP3 OH269667 7.272 4.940 2.960 0.3093 -0.3235 0.4763 +52687TIP3 H169668 7.224 4.903 3.034 0.7332 1.5272 1.7488 +52687TIP3 H269669 7.208 4.945 2.890 -0.4286 -1.0127 1.0847 +52688TIP3 OH269670 10.791 10.523 3.520 -0.1465 -0.4120 -0.3757 +52688TIP3 H169671 10.755 10.445 3.562 -0.0663 -1.6221 -2.4299 +52688TIP3 H269672 10.715 10.570 3.488 -0.1912 0.3653 0.8185 +52689TIP3 OH269673 10.059 0.153 3.357 -0.9771 0.2680 0.0681 +52689TIP3 H169674 10.142 0.121 3.323 0.0793 2.4964 0.3219 +52689TIP3 H269675 10.003 0.076 3.362 -0.8805 -0.5645 -5.4513 +52690TIP3 OH269676 0.819 6.604 20.084 0.1091 0.0475 0.5444 +52690TIP3 H169677 0.889 6.542 20.063 0.0673 0.6363 -1.5674 +52690TIP3 H269678 0.738 6.554 20.072 0.0829 0.4027 -0.9113 +52691TIP3 OH269679 6.047 2.256 21.574 -0.4263 -0.5863 -0.7691 +52691TIP3 H169680 6.014 2.194 21.638 -0.5415 -0.6747 -0.9133 +52691TIP3 H269681 6.101 2.317 21.624 -1.4085 0.0089 -0.4110 +52692TIP3 OH269682 9.956 9.997 2.698 0.6114 -0.1549 0.0544 +52692TIP3 H169683 10.043 10.022 2.666 0.6288 -0.7701 -0.4040 +52692TIP3 H269684 9.933 9.921 2.645 -0.2788 0.0987 0.0616 +52693TIP3 OH269685 11.141 3.511 1.193 -0.2140 -0.8952 0.1254 +52693TIP3 H169686 11.141 3.428 1.241 0.6456 -0.5555 0.7411 +52693TIP3 H269687 11.102 3.573 1.254 0.2727 -0.5977 0.1385 +52694TIP3 OH269688 1.099 2.309 19.684 -0.5480 0.5713 -0.1866 +52694TIP3 H169689 1.173 2.363 19.711 0.4962 -1.7789 1.9997 +52694TIP3 H269690 1.122 2.279 19.596 -0.3436 2.1898 -0.7243 +52695TIP3 OH269691 0.176 6.967 23.168 0.1852 -0.6819 -0.6789 +52695TIP3 H169692 0.094 6.920 23.184 0.3314 -0.3927 1.0409 +52695TIP3 H269693 0.149 7.057 23.152 0.1941 -0.4844 0.3939 +52696TIP3 OH269694 6.855 0.797 23.482 0.1633 -0.0293 -0.1807 +52696TIP3 H169695 6.913 0.722 23.468 0.4253 0.3178 -1.0236 +52696TIP3 H269696 6.768 0.764 23.461 0.1222 -0.3974 0.5358 +52697TIP3 OH269697 4.615 7.916 20.840 -0.3709 -0.2299 0.2935 +52697TIP3 H169698 4.703 7.950 20.825 -1.1073 1.9711 0.7018 +52697TIP3 H269699 4.595 7.939 20.930 -2.2393 1.5230 -0.4795 +52698TIP3 OH269700 4.802 2.375 20.784 1.0913 0.2290 -0.0027 +52698TIP3 H169701 4.747 2.435 20.834 0.3107 -0.6041 0.1637 +52698TIP3 H269702 4.887 2.378 20.827 0.9320 0.8620 0.2752 +52699TIP3 OH269703 0.460 9.390 0.359 -0.1384 -0.6717 -0.6070 +52699TIP3 H169704 0.411 9.443 0.421 1.9576 2.5139 -1.4402 +52699TIP3 H269705 0.420 9.411 0.274 0.8811 -0.1537 -0.9723 +52700TIP3 OH269706 6.869 9.567 0.600 0.1946 -0.0249 0.1677 +52700TIP3 H169707 6.862 9.643 0.542 0.4799 1.5706 2.1067 +52700TIP3 H269708 6.922 9.598 0.674 -0.6204 -1.7635 1.5622 +52701TIP3 OH269709 6.533 11.507 0.859 -0.4337 0.2233 -0.0311 +52701TIP3 H169710 6.533 11.598 0.887 -0.0020 0.5171 -0.9634 +52701TIP3 H269711 6.460 11.467 0.907 0.3277 0.6737 1.5548 +52702TIP3 OH269712 3.280 8.966 20.942 0.2396 0.0216 0.0649 +52702TIP3 H169713 3.311 9.051 20.912 2.6479 -1.1571 -1.1248 +52702TIP3 H269714 3.281 8.973 21.038 0.5842 1.2648 -0.0107 +52703TIP3 OH269715 7.962 6.151 0.843 0.2439 -0.5411 0.0586 +52703TIP3 H169716 7.960 6.056 0.828 -0.7645 -0.2263 -2.1627 +52703TIP3 H269717 8.044 6.180 0.803 0.5076 -0.4414 0.6553 +52704TIP3 OH269718 2.045 2.468 4.463 0.2860 -0.4183 0.3580 +52704TIP3 H169719 1.987 2.447 4.536 1.1733 -0.4127 1.0690 +52704TIP3 H269720 1.985 2.495 4.393 -0.5091 1.3326 1.6350 +52705TIP3 OH269721 6.037 5.868 20.435 -0.0518 -0.1226 0.2395 +52705TIP3 H169722 5.989 5.940 20.476 2.7239 1.6146 0.7280 +52705TIP3 H269723 6.067 5.904 20.352 0.4658 -1.1117 -0.0195 +52706TIP3 OH269724 7.395 1.800 0.128 0.0359 0.5191 -0.0200 +52706TIP3 H169725 7.323 1.812 0.190 0.8269 -0.8761 1.2265 +52706TIP3 H269726 7.443 1.724 0.161 1.7305 1.0378 -1.1548 +52707TIP3 OH269727 7.494 9.721 0.031 -0.3752 0.0315 -0.1116 +52707TIP3 H169728 7.545 9.693 -0.045 1.9603 1.1476 0.9330 +52707TIP3 H269729 7.493 9.646 0.090 0.7106 0.2273 0.1625 +52708TIP3 OH269730 6.544 7.966 21.573 0.1361 -1.2746 -0.2306 +52708TIP3 H169731 6.518 8.058 21.566 -2.3493 -1.8793 0.1705 +52708TIP3 H269732 6.640 7.967 21.565 0.4754 1.6083 2.4036 +52709TIP3 OH269733 8.332 5.313 23.281 0.5372 0.4885 0.1316 +52709TIP3 H169734 8.356 5.262 23.203 1.0393 0.0236 0.5892 +52709TIP3 H269735 8.237 5.327 23.271 0.5684 0.3055 -0.4821 +52710TIP3 OH269736 7.100 1.909 21.820 -0.0924 -0.2648 0.2900 +52710TIP3 H169737 7.079 1.816 21.810 -0.4050 -0.0800 -0.9562 +52710TIP3 H269738 7.174 1.910 21.880 0.7705 -1.4227 -0.6988 +52711TIP3 OH269739 7.756 6.535 22.897 -0.6256 -0.4556 0.1781 +52711TIP3 H169740 7.692 6.486 22.845 1.4992 -2.4991 -0.6772 +52711TIP3 H269741 7.738 6.510 22.987 -2.6528 1.0708 0.2689 +52712TIP3 OH269742 8.924 6.727 19.379 -0.2055 -0.2147 0.3031 +52712TIP3 H169743 8.999 6.775 19.344 -0.0553 -0.0253 0.8599 +52712TIP3 H269744 8.851 6.789 19.376 -0.3073 -0.3556 -0.1165 +52713TIP3 OH269745 2.323 2.846 2.377 0.5286 -0.7981 0.4965 +52713TIP3 H169746 2.300 2.870 2.287 1.4554 -0.5479 0.3197 +52713TIP3 H269747 2.310 2.926 2.427 0.0125 -0.9374 0.5939 +52714TIP3 OH269748 8.636 0.617 22.244 -0.6722 -0.2561 -0.4877 +52714TIP3 H169749 8.554 0.594 22.200 -0.5129 -2.2838 0.1939 +52714TIP3 H269750 8.614 0.695 22.295 -1.7110 0.2246 -1.5957 +52715TIP3 OH269751 4.851 7.693 22.194 -0.9139 -0.4557 0.3220 +52715TIP3 H169752 4.941 7.679 22.166 -1.4772 -2.4133 -0.7798 +52715TIP3 H269753 4.857 7.750 22.270 1.1058 0.8550 -0.7287 +52716TIP3 OH269754 3.656 4.968 20.307 0.0778 -0.2455 -0.1328 +52716TIP3 H169755 3.722 4.992 20.242 -0.4086 0.7789 -0.2775 +52716TIP3 H269756 3.573 4.973 20.260 -0.2391 0.0495 0.4496 +52717TIP3 OH269757 7.344 4.120 2.864 -0.0012 -0.1628 -0.0221 +52717TIP3 H169758 7.403 4.113 2.940 -0.3139 -0.4426 0.2028 +52717TIP3 H269759 7.400 4.101 2.789 0.4025 0.5185 0.0961 +52718TIP3 OH269760 0.328 3.986 3.149 0.6511 -0.2935 0.0151 +52718TIP3 H169761 0.418 4.012 3.130 0.6769 -0.8665 -0.7418 +52718TIP3 H269762 0.289 4.061 3.193 1.6310 -0.2146 0.7789 +52719TIP3 OH269763 0.953 9.166 3.887 -0.5348 -0.0361 -0.1841 +52719TIP3 H169764 0.962 9.260 3.906 1.9519 0.4450 -2.8803 +52719TIP3 H269765 1.036 9.128 3.916 -0.6139 -0.9635 -1.1198 +52720TIP3 OH269766 4.009 3.513 1.862 -0.0089 0.0356 -1.0086 +52720TIP3 H169767 3.983 3.472 1.779 -1.8131 2.8221 -1.9870 +52720TIP3 H269768 3.927 3.521 1.911 0.8215 -0.3262 0.4741 +52721TIP3 OH269769 0.850 4.101 22.506 -0.4711 0.3214 0.1165 +52721TIP3 H169770 0.882 4.011 22.509 -1.2997 -0.0263 -0.8541 +52721TIP3 H269771 0.928 4.154 22.522 0.6651 -0.4956 -2.1482 +52722TIP3 OH269772 10.850 8.378 22.461 0.4367 -0.1485 -0.5705 +52722TIP3 H169773 10.788 8.305 22.462 -0.1156 0.2479 1.8102 +52722TIP3 H269774 10.832 8.426 22.543 3.3534 0.4280 -0.1385 +52723TIP3 OH269775 7.722 1.469 20.457 0.5675 -0.1618 -0.3362 +52723TIP3 H169776 7.639 1.504 20.424 -0.3169 -0.4979 1.4368 +52723TIP3 H269777 7.748 1.404 20.391 -1.5323 -1.3655 -0.0515 +52724TIP3 OH269778 9.068 2.287 2.935 0.8360 0.1674 -0.3614 +52724TIP3 H169779 9.070 2.300 2.840 1.3465 0.4041 -0.3202 +52724TIP3 H269780 9.159 2.267 2.958 0.9691 1.3893 0.2481 +52725TIP3 OH269781 10.794 1.274 21.098 0.3839 0.0725 -0.2994 +52725TIP3 H169782 10.887 1.273 21.076 0.4614 -1.3823 0.0052 +52725TIP3 H269783 10.786 1.342 21.165 1.1943 0.3252 -0.4527 +52726TIP3 OH269784 6.736 8.367 0.727 0.2220 -0.3387 -0.7611 +52726TIP3 H169785 6.770 8.456 0.739 -1.3309 0.0918 1.0298 +52726TIP3 H269786 6.808 8.310 0.755 0.6333 0.4309 -0.2077 +52727TIP3 OH269787 6.577 6.819 4.253 -0.3752 0.4610 -0.6406 +52727TIP3 H169788 6.510 6.807 4.185 0.6999 1.9241 -2.0308 +52727TIP3 H269789 6.559 6.906 4.288 0.2668 0.5052 -0.4153 +52728TIP3 OH269790 11.057 0.683 22.459 0.3460 -0.1231 0.2960 +52728TIP3 H169791 11.115 0.661 22.532 0.7856 1.6537 0.5233 +52728TIP3 H269792 11.015 0.765 22.485 0.5738 0.5928 -1.4751 +52729TIP3 OH269793 6.582 7.775 0.777 0.5724 -0.3159 0.1072 +52729TIP3 H169794 6.551 7.720 0.704 -0.4968 -1.5897 1.4458 +52729TIP3 H269795 6.502 7.810 0.815 1.1957 1.2964 -0.0179 +52730TIP3 OH269796 4.602 7.503 3.748 0.0338 -0.0235 -0.6123 +52730TIP3 H169797 4.688 7.494 3.706 0.0401 -0.3438 -0.5277 +52730TIP3 H269798 4.558 7.572 3.697 0.1432 -0.2197 -0.9755 +52731TIP3 OH269799 0.567 0.992 21.838 -0.1775 0.0975 -0.2114 +52731TIP3 H169800 0.623 1.041 21.778 -0.9842 0.8991 -0.3491 +52731TIP3 H269801 0.593 1.021 21.925 0.6629 -0.6991 -0.1866 +52732TIP3 OH269802 1.319 4.690 1.467 0.1678 -0.7278 -0.0682 +52732TIP3 H169803 1.340 4.758 1.403 0.7240 -0.1168 0.7420 +52732TIP3 H269804 1.228 4.707 1.492 -1.0027 -2.5802 -2.6138 +52733TIP3 OH269805 11.677 11.642 20.276 0.6421 -0.5409 -0.4047 +52733TIP3 H169806 11.665 11.583 20.202 -0.9238 -1.7858 0.7652 +52733TIP3 H269807 11.743 11.600 20.331 1.2586 0.0113 -0.7068 +52734TIP3 OH269808 0.279 0.270 22.683 -0.1413 0.3012 0.0371 +52734TIP3 H169809 0.316 0.272 22.595 -0.3372 1.7364 -0.0350 +52734TIP3 H269810 0.343 0.316 22.737 -0.1730 -0.2895 0.5925 +52735TIP3 OH269811 2.209 6.037 3.389 -0.1772 0.1528 -0.4905 +52735TIP3 H169812 2.154 6.115 3.386 -0.6479 -0.0269 1.7480 +52735TIP3 H269813 2.148 5.964 3.374 -0.3745 0.0223 0.8805 +52736TIP3 OH269814 9.513 0.364 22.299 -0.4744 0.2430 -0.0222 +52736TIP3 H169815 9.597 0.319 22.306 -1.1742 -0.8846 2.1738 +52736TIP3 H269816 9.520 0.436 22.362 -1.3410 -0.2529 0.6692 +52737TIP3 OH269817 0.181 11.166 0.913 0.2799 0.6898 -0.1636 +52737TIP3 H169818 0.218 11.199 0.995 -0.8496 -1.0673 1.1369 +52737TIP3 H269819 0.254 11.124 0.868 0.6382 0.4766 0.6016 +52738TIP3 OH269820 0.537 0.093 19.984 0.2347 -0.2795 -0.0663 +52738TIP3 H169821 0.457 0.059 20.025 -0.0391 -1.3584 -1.4078 +52738TIP3 H269822 0.525 0.188 19.983 0.3119 -0.1946 2.3820 +52739TIP3 OH269823 7.747 7.536 19.818 -0.3700 -0.1269 0.1426 +52739TIP3 H169824 7.783 7.544 19.729 -1.2697 0.9696 -0.1423 +52739TIP3 H269825 7.657 7.505 19.804 -0.2445 -0.7769 0.7302 +52740TIP3 OH269826 10.670 8.831 2.256 0.1565 -0.7705 -0.3125 +52740TIP3 H169827 10.696 8.844 2.347 0.3072 -0.2201 -0.4280 +52740TIP3 H269828 10.612 8.755 2.257 -2.4297 1.0773 0.7354 +52741TIP3 OH269829 0.473 5.142 0.366 -0.0456 0.0258 0.0942 +52741TIP3 H169830 0.529 5.069 0.340 0.3573 -0.1008 1.2603 +52741TIP3 H269831 0.395 5.101 0.404 0.3217 0.1706 1.0503 +52742TIP3 OH269832 4.353 7.063 4.847 0.1178 0.3118 0.5089 +52742TIP3 H169833 4.331 7.008 4.772 1.6393 -0.5553 0.6460 +52742TIP3 H269834 4.282 7.050 4.910 -0.6258 0.2191 -0.3420 +52743TIP3 OH269835 10.528 3.627 2.812 0.1040 -0.2991 0.4169 +52743TIP3 H169836 10.473 3.648 2.737 -0.3266 -0.3022 0.7306 +52743TIP3 H269837 10.557 3.537 2.795 -0.3026 -0.4376 0.4410 +52744TIP3 OH269838 0.748 11.348 19.856 0.3943 0.1893 -0.1533 +52744TIP3 H169839 0.768 11.390 19.773 0.0629 0.9491 0.1455 +52744TIP3 H269840 0.780 11.258 19.846 0.2196 0.2283 -1.1525 +52745TIP3 OH269841 6.829 0.133 0.841 0.6764 0.2070 0.0527 +52745TIP3 H169842 6.902 0.178 0.882 1.3595 1.2788 -2.2078 +52745TIP3 H269843 6.846 0.040 0.857 1.5897 0.5128 0.9832 +52746TIP3 OH269844 0.994 7.978 23.098 -0.3570 0.3947 -0.5230 +52746TIP3 H169845 0.992 7.888 23.066 0.1491 0.6481 -1.2782 +52746TIP3 H269846 0.902 8.005 23.101 -0.4160 0.3732 -1.7863 +52747TIP3 OH269847 11.075 8.253 4.568 0.2060 0.4588 0.5022 +52747TIP3 H169848 11.007 8.188 4.554 1.1926 -0.4471 -0.3046 +52747TIP3 H269849 11.043 8.332 4.525 -0.1547 -0.0859 -0.2545 +52748TIP3 OH269850 3.867 8.888 0.431 0.0687 -0.0588 0.7342 +52748TIP3 H169851 3.815 8.880 0.351 0.6586 0.6269 0.2683 +52748TIP3 H269852 3.840 8.971 0.469 -0.6134 -0.6432 1.5556 +52749TIP3 OH269853 1.265 5.870 0.744 0.2137 -0.4920 -0.2080 +52749TIP3 H169854 1.173 5.842 0.746 -0.0525 0.2848 -0.8725 +52749TIP3 H269855 1.299 5.846 0.830 -1.5581 2.2808 1.4359 +52750TIP3 OH269856 2.623 3.833 3.953 -0.1141 -0.2464 0.1645 +52750TIP3 H169857 2.606 3.814 4.046 1.9672 -0.3291 0.5848 +52750TIP3 H269858 2.672 3.757 3.922 0.2789 0.3385 -0.6723 +52751TIP3 OH269859 10.561 7.820 0.084 0.2829 -0.5372 0.2141 +52751TIP3 H169860 10.608 7.764 0.146 1.2306 0.5696 0.5325 +52751TIP3 H269861 10.629 7.854 0.026 -0.1944 0.6016 0.2938 +52752TIP3 OH269862 8.536 7.755 22.033 -0.2012 -0.1332 0.3389 +52752TIP3 H169863 8.596 7.681 22.041 -0.1369 -0.0479 0.6905 +52752TIP3 H269864 8.471 7.727 21.969 -0.6941 -0.8399 1.1335 +52753TIP3 OH269865 8.880 7.227 22.034 -0.4652 0.2395 0.6462 +52753TIP3 H169866 8.923 7.313 22.035 0.2748 -0.1095 0.2391 +52753TIP3 H269867 8.808 7.235 22.096 -0.6889 1.2998 0.2715 +52754TIP3 OH269868 1.207 10.226 21.243 -0.4885 -0.2225 -0.1242 +52754TIP3 H169869 1.194 10.303 21.298 -2.4741 -0.3245 -0.3715 +52754TIP3 H269870 1.182 10.255 21.155 -1.5867 -1.1974 -0.1587 +52755TIP3 OH269871 3.057 11.103 0.767 0.6838 -0.0170 0.3850 +52755TIP3 H169872 3.122 11.041 0.800 -0.0146 -1.0363 -0.1027 +52755TIP3 H269873 3.021 11.144 0.846 1.4336 0.0766 0.6887 +52756TIP3 OH269874 0.595 1.721 3.276 -0.0506 0.6899 0.1293 +52756TIP3 H169875 0.552 1.645 3.317 -1.6090 1.2356 -0.4160 +52756TIP3 H269876 0.523 1.772 3.239 1.1427 1.3304 -1.4223 +52757TIP3 OH269877 2.413 6.109 23.304 0.2656 0.0475 0.0304 +52757TIP3 H169878 2.391 6.100 23.211 -2.1603 -0.4802 0.5882 +52757TIP3 H269879 2.475 6.182 23.307 -1.8098 2.0490 -1.7351 +52758TIP3 OH269880 6.556 10.080 1.672 -0.8055 -0.4182 0.0170 +52758TIP3 H169881 6.496 10.106 1.742 0.4336 0.1985 0.8914 +52758TIP3 H269882 6.510 10.100 1.591 -1.8814 -0.2343 0.6570 +52759TIP3 OH269883 6.427 5.356 20.685 0.0192 -0.3934 0.2289 +52759TIP3 H169884 6.476 5.276 20.665 0.1984 -0.9458 2.6348 +52759TIP3 H269885 6.477 5.397 20.756 -0.0357 1.9268 -0.9806 +52760TIP3 OH269886 4.298 6.800 4.009 -0.0111 -0.4292 0.1895 +52760TIP3 H169887 4.205 6.818 3.998 -0.1742 -1.2290 0.2221 +52760TIP3 H269888 4.309 6.781 4.102 -0.0570 -1.6473 -0.0424 +52761TIP3 OH269889 3.915 11.165 21.793 -0.0744 0.2301 -0.4636 +52761TIP3 H169890 4.002 11.140 21.826 0.5709 2.0014 -0.7356 +52761TIP3 H269891 3.910 11.125 21.706 0.7805 0.7113 -0.7491 +52762TIP3 OH269892 9.913 6.208 3.074 -0.3849 0.2118 0.3117 +52762TIP3 H169893 9.943 6.157 3.149 1.5718 0.6586 -0.1106 +52762TIP3 H269894 9.822 6.229 3.094 0.2557 0.8622 2.8919 +52763TIP3 OH269895 7.711 8.150 22.182 0.6079 -0.4383 -0.4705 +52763TIP3 H169896 7.786 8.208 22.169 -0.2514 1.1964 1.3728 +52763TIP3 H269897 7.747 8.062 22.171 2.1422 0.3437 -2.5054 +52764TIP3 OH269898 8.984 8.475 1.757 -0.2244 0.3537 -0.3975 +52764TIP3 H169899 8.917 8.524 1.805 -1.5078 0.0694 -1.8152 +52764TIP3 H269900 9.012 8.535 1.687 0.1956 0.0599 -0.4893 +52765TIP3 OH269901 5.627 7.400 19.917 0.1754 -0.1133 0.4939 +52765TIP3 H169902 5.620 7.489 19.952 0.1972 0.2618 -0.4245 +52765TIP3 H269903 5.716 7.395 19.881 0.4917 -0.8151 1.3542 +52766TIP3 OH269904 1.964 1.637 20.503 -0.2239 -0.2757 -0.7835 +52766TIP3 H169905 2.042 1.671 20.546 -0.8816 -0.6946 0.8115 +52766TIP3 H269906 1.934 1.708 20.447 0.3283 0.5281 -0.0746 +52767TIP3 OH269907 7.068 4.556 2.197 1.1670 0.4543 -0.2602 +52767TIP3 H169908 7.069 4.519 2.285 1.1571 -0.0230 -0.4542 +52767TIP3 H269909 6.977 4.553 2.170 1.0623 1.2637 -0.0216 +52768TIP3 OH269910 5.429 5.647 3.503 -0.5929 0.1111 -0.1493 +52768TIP3 H169911 5.390 5.687 3.425 -1.2637 -0.1298 0.0591 +52768TIP3 H269912 5.395 5.699 3.576 -0.2536 0.1075 0.0129 +52769TIP3 OH269913 0.587 5.342 21.077 0.2124 0.0888 -0.1784 +52769TIP3 H169914 0.511 5.346 21.134 0.5240 0.1079 0.2432 +52769TIP3 H269915 0.594 5.250 21.053 0.3698 -0.0087 0.2237 +52770TIP3 OH269916 6.265 1.387 3.635 0.0304 -0.2631 0.3195 +52770TIP3 H169917 6.214 1.310 3.609 0.7965 -0.2262 -1.4196 +52770TIP3 H269918 6.239 1.403 3.726 0.7167 -3.2872 1.1801 +52771TIP3 OH269919 10.879 6.272 20.252 0.0564 -0.2798 -0.0771 +52771TIP3 H169920 10.861 6.342 20.189 0.9642 -0.7944 -0.9427 +52771TIP3 H269921 10.955 6.226 20.216 1.0843 -0.1440 1.7801 +52772TIP3 OH269922 0.815 7.633 21.161 -0.7589 -0.1026 -0.1612 +52772TIP3 H169923 0.877 7.656 21.230 -0.5168 -0.4650 -0.2543 +52772TIP3 H269924 0.827 7.700 21.094 1.3036 -1.4859 -1.2950 +52773TIP3 OH269925 4.712 8.803 3.798 0.5360 -0.8268 0.0352 +52773TIP3 H169926 4.659 8.810 3.718 -1.0739 -1.8422 0.9624 +52773TIP3 H269927 4.664 8.855 3.862 -0.0550 -2.7724 1.2372 +52774TIP3 OH269928 10.637 8.564 21.349 0.2995 0.4817 -0.1707 +52774TIP3 H169929 10.559 8.594 21.396 1.0621 -1.4057 2.5988 +52774TIP3 H269930 10.710 8.603 21.397 1.1075 0.1229 -1.0822 +52775TIP3 OH269931 9.942 8.098 0.800 0.0631 0.1353 -0.1446 +52775TIP3 H169932 9.954 8.004 0.792 -0.5703 -0.0602 0.9313 +52775TIP3 H269933 9.958 8.117 0.893 -0.5313 0.9593 -0.1912 +52776TIP3 OH269934 9.456 4.113 21.638 0.8917 0.2957 0.1625 +52776TIP3 H169935 9.372 4.144 21.672 0.8720 2.0503 -1.2821 +52776TIP3 H269936 9.437 4.090 21.547 1.9116 0.4366 -0.0915 +52777TIP3 OH269937 10.640 0.389 20.038 -0.0068 -0.1793 0.3085 +52777TIP3 H169938 10.674 0.311 20.083 0.9927 0.0152 -0.0873 +52777TIP3 H269939 10.652 0.370 19.945 0.3435 0.4931 0.2146 +52778TIP3 OH269940 9.004 2.699 22.703 0.8747 0.0275 0.1456 +52778TIP3 H169941 8.967 2.687 22.616 0.4647 -0.5361 0.3878 +52778TIP3 H269942 9.036 2.789 22.704 -0.7340 0.6391 0.0067 +52779TIP3 OH269943 4.417 3.126 19.368 -0.2092 0.1343 0.0326 +52779TIP3 H169944 4.336 3.165 19.337 -0.0022 1.0849 0.6366 +52779TIP3 H269945 4.467 3.199 19.403 0.2432 -0.6708 1.1175 +52780TIP3 OH269946 0.066 0.807 23.487 0.0426 0.0934 -0.1252 +52780TIP3 H169947 -0.002 0.833 23.425 0.1708 -1.2159 -0.8448 +52780TIP3 H269948 0.147 0.844 23.451 0.5259 -2.6467 -2.1395 +52781TIP3 OH269949 3.452 1.347 23.326 0.7751 -0.1958 0.2692 +52781TIP3 H169950 3.510 1.334 23.401 1.4352 0.3504 -0.1343 +52781TIP3 H269951 3.499 1.307 23.252 1.0619 1.0293 -0.2302 +52782TIP3 OH269952 6.771 8.209 21.735 -0.1330 -0.3010 -0.2110 +52782TIP3 H169953 6.725 8.293 21.740 -0.4726 -0.5284 0.6906 +52782TIP3 H269954 6.808 8.207 21.647 3.9828 2.9650 1.1007 +52783TIP3 OH269955 0.771 7.114 21.279 -0.2859 0.9246 -0.0805 +52783TIP3 H169956 0.808 7.202 21.290 3.0027 -0.0988 -1.8274 +52783TIP3 H269957 0.758 7.105 21.185 -0.3974 -0.5311 0.0607 +52784TIP3 OH269958 1.450 5.434 21.772 -0.6923 -0.3907 -0.0435 +52784TIP3 H169959 1.467 5.492 21.846 -2.5117 0.4985 -0.2553 +52784TIP3 H269960 1.512 5.462 21.704 0.4424 -0.6874 0.8468 +52785TIP3 OH269961 5.607 1.222 0.864 0.4489 -0.0901 -0.1297 +52785TIP3 H169962 5.689 1.259 0.898 -0.5052 0.4574 1.7195 +52785TIP3 H269963 5.597 1.139 0.910 0.5978 -0.7864 -1.3277 +52786TIP3 OH269964 10.031 4.921 3.682 -0.3517 0.1014 -0.2991 +52786TIP3 H169965 10.074 4.973 3.614 0.4422 -0.1730 -0.0210 +52786TIP3 H269966 10.043 4.972 3.763 -0.7402 0.1246 -0.2545 +52787TIP3 OH269967 10.600 3.528 20.513 -0.3517 0.1119 0.3494 +52787TIP3 H169968 10.566 3.524 20.423 0.0884 -0.8041 0.2175 +52787TIP3 H269969 10.596 3.621 20.535 -1.2904 0.2386 -0.2975 +52788TIP3 OH269970 7.221 0.660 3.922 -0.7353 -0.4014 -0.3578 +52788TIP3 H169971 7.288 0.678 3.989 0.3594 -0.4540 -1.4200 +52788TIP3 H269972 7.209 0.744 3.878 -1.6920 -0.2883 0.0748 +52789TIP3 OH269973 3.104 5.326 1.064 -0.0232 0.3389 0.3181 +52789TIP3 H169974 3.109 5.410 1.110 0.2085 0.1212 0.6969 +52789TIP3 H269975 3.079 5.263 1.132 -2.7335 0.4829 -0.3984 +52790TIP3 OH269976 5.471 1.447 23.311 0.1137 -0.3483 -0.4100 +52790TIP3 H169977 5.466 1.447 23.407 1.0093 1.0400 -0.3450 +52790TIP3 H269978 5.564 1.459 23.292 0.2576 -2.5899 -1.4946 +52791TIP3 OH269979 3.876 7.437 20.660 0.0747 0.9249 0.6899 +52791TIP3 H169980 3.902 7.516 20.706 1.3898 0.5216 0.6649 +52791TIP3 H269981 3.859 7.373 20.729 3.9482 -0.2926 0.7423 +52792TIP3 OH269982 4.499 6.044 2.371 -0.2651 -0.4673 0.4263 +52792TIP3 H169983 4.417 6.089 2.349 -1.4128 -1.9239 1.5218 +52792TIP3 H269984 4.549 6.108 2.421 -0.2069 0.8341 -1.2187 +52793TIP3 OH269985 5.511 0.351 20.979 -0.4930 -0.0329 0.2142 +52793TIP3 H169986 5.490 0.402 21.057 -4.0548 1.4036 -1.4734 +52793TIP3 H269987 5.433 0.298 20.963 -0.1133 0.1201 -2.6393 +52794TIP3 OH269988 6.809 3.614 23.318 0.2725 -0.0369 -0.4301 +52794TIP3 H169989 6.812 3.701 23.280 -0.1559 0.5113 0.7541 +52794TIP3 H269990 6.717 3.598 23.337 0.5420 -0.0260 0.9507 +52795TIP3 OH269991 2.124 3.193 20.863 0.4024 -0.3183 0.4499 +52795TIP3 H169992 2.101 3.157 20.777 3.5518 -1.0318 -0.2120 +52795TIP3 H269993 2.170 3.275 20.843 -0.0163 0.2111 1.5585 +52796TIP3 OH269994 3.758 11.644 2.372 -0.0562 -0.4989 0.3000 +52796TIP3 H169995 3.701 11.670 2.300 0.6434 0.6513 0.1487 +52796TIP3 H269996 3.840 11.618 2.331 -0.6422 -2.8567 0.4581 +52797TIP3 OH269997 1.667 6.784 23.312 -0.4229 -0.5658 0.1315 +52797TIP3 H169998 1.720 6.820 23.384 -1.1642 -0.1040 0.4648 +52797TIP3 H269999 1.626 6.706 23.349 0.7862 -1.4905 -0.4360 +52798TIP3 OH270000 9.225 10.896 21.236 -0.5111 0.4083 0.5773 +52798TIP3 H170001 9.305 10.892 21.184 -0.4556 0.8835 0.6219 +52798TIP3 H270002 9.230 10.980 21.281 -0.4974 -0.0574 1.4548 +52799TIP3 OH270003 6.415 9.867 22.132 0.0498 -0.0569 0.0782 +52799TIP3 H170004 6.464 9.949 22.135 -0.6607 0.3827 -0.0520 +52799TIP3 H270005 6.390 9.851 22.223 -1.0532 0.6535 -0.0775 +52800TIP3 OH270006 4.357 8.829 20.472 0.0889 -0.2950 0.9245 +52800TIP3 H170007 4.346 8.917 20.436 -0.6867 -0.7028 0.1231 +52800TIP3 H270008 4.414 8.841 20.549 -1.1313 1.0982 1.6557 +52801TIP3 OH270009 11.607 3.894 1.715 -0.2766 0.7406 0.1680 +52801TIP3 H170010 11.559 3.951 1.774 -1.0317 0.2383 0.0528 +52801TIP3 H270011 11.689 3.874 1.761 0.7657 3.1840 -0.4504 +52802TIP3 OH270012 4.831 7.368 20.147 0.3201 -0.0949 -0.1466 +52802TIP3 H170013 4.846 7.278 20.178 1.0562 0.3202 0.7367 +52802TIP3 H270014 4.910 7.415 20.171 -1.0978 1.4328 1.8237 +52803TIP3 OH270015 11.649 7.436 21.050 0.2478 0.0004 -0.0075 +52803TIP3 H170016 11.715 7.416 20.983 0.3505 1.7332 -0.4495 +52803TIP3 H270017 11.611 7.350 21.072 2.0400 -0.9368 -0.3533 +52804TIP3 OH270018 10.209 8.393 3.007 0.0339 -0.1488 0.7230 +52804TIP3 H170019 10.255 8.358 2.931 1.3548 -0.2379 1.5300 +52804TIP3 H270020 10.224 8.488 3.003 -0.6964 -0.0358 0.3791 +52805TIP3 OH270021 1.148 2.840 22.606 0.1709 -0.4247 0.3072 +52805TIP3 H170022 1.240 2.841 22.634 0.4773 -0.2905 -0.6741 +52805TIP3 H270023 1.147 2.891 22.525 -0.7986 -0.3218 0.3703 +52806TIP3 OH270024 2.957 4.836 23.424 -0.2095 -0.5296 0.0623 +52806TIP3 H170025 3.007 4.911 23.394 -1.7817 -0.0288 -1.5264 +52806TIP3 H270026 2.966 4.837 23.519 -0.4002 1.8427 0.1173 +52807TIP3 OH270027 6.094 7.077 3.480 0.5892 0.3602 0.7794 +52807TIP3 H170028 6.173 7.111 3.439 -1.6192 1.2447 -3.2759 +52807TIP3 H270029 6.062 7.010 3.420 -0.8845 -1.2914 3.2045 +52808TIP3 OH270030 3.614 1.201 1.546 -0.0451 0.0852 -0.0387 +52808TIP3 H170031 3.530 1.156 1.541 0.4159 -0.8402 0.4377 +52808TIP3 H270032 3.669 1.146 1.602 0.5265 1.2434 0.5903 +52809TIP3 OH270033 8.220 3.875 21.453 -0.0512 -0.0058 -0.3065 +52809TIP3 H170034 8.298 3.828 21.425 0.1006 -0.7893 1.3355 +52809TIP3 H270035 8.238 3.901 21.543 -1.4107 0.4146 -0.1303 +52810TIP3 OH270036 2.445 9.190 23.365 0.0779 -0.2448 -0.1993 +52810TIP3 H170037 2.468 9.097 23.367 0.0441 -0.2557 -0.3484 +52810TIP3 H270038 2.353 9.192 23.338 0.0708 -0.1678 -0.1707 +52811TIP3 OH270039 4.257 6.299 22.390 -0.1878 -0.1373 -0.4415 +52811TIP3 H170040 4.209 6.363 22.442 -0.7492 0.0292 -1.1680 +52811TIP3 H270041 4.331 6.348 22.354 -1.6719 0.6456 -2.6055 +52812TIP3 OH270042 6.936 8.238 19.894 0.1115 0.1789 -0.5084 +52812TIP3 H170043 6.878 8.312 19.877 -2.3336 -1.5113 0.0238 +52812TIP3 H270044 6.935 8.229 19.990 1.1916 0.0325 -0.4992 +52813TIP3 OH270045 10.146 0.512 20.071 -0.0981 -0.4089 -0.1612 +52813TIP3 H170046 10.153 0.597 20.028 0.8650 -0.7353 -0.6823 +52813TIP3 H270047 10.068 0.519 20.125 0.6768 1.2379 0.8102 +52814TIP3 OH270048 1.246 5.343 19.783 -0.2259 0.5828 0.4747 +52814TIP3 H170049 1.219 5.331 19.691 3.0465 -1.6684 -0.3411 +52814TIP3 H270050 1.227 5.259 19.825 -1.3563 1.4798 1.8554 +52815TIP3 OH270051 4.112 3.761 1.507 0.5071 -0.0745 0.5097 +52815TIP3 H170052 4.121 3.851 1.476 -0.8271 0.0534 0.4147 +52815TIP3 H270053 4.115 3.768 1.602 0.5140 0.0553 0.5000 +52816TIP3 OH270054 3.217 8.926 22.792 0.1534 -0.6530 -0.6304 +52816TIP3 H170055 3.247 9.016 22.791 2.5267 -1.3277 1.1842 +52816TIP3 H270056 3.140 8.926 22.849 0.8471 0.0705 0.3380 +52817TIP3 OH270057 8.467 11.043 3.491 -0.2645 -0.0603 -0.2124 +52817TIP3 H170058 8.392 11.060 3.433 1.6642 -1.4140 -3.3811 +52817TIP3 H270059 8.526 11.116 3.474 1.1402 -1.4293 -1.5534 +52818TIP3 OH270060 7.726 11.328 22.172 0.2128 -0.7872 -0.0256 +52818TIP3 H170061 7.641 11.304 22.208 -0.5481 -1.8355 -2.3301 +52818TIP3 H270062 7.708 11.401 22.114 0.9224 -0.8383 -0.3267 +52819TIP3 OH270063 11.609 1.552 23.294 -0.8317 0.1573 0.7758 +52819TIP3 H170064 11.694 1.546 23.337 -0.4825 0.6371 0.1623 +52819TIP3 H270065 11.554 1.601 23.355 -0.1792 1.3305 0.4605 +52820TIP3 OH270066 1.301 2.678 18.907 0.1098 -0.1526 -0.4410 +52820TIP3 H170067 1.305 2.759 18.958 0.7543 0.6073 -1.6745 +52820TIP3 H270068 1.353 2.616 18.958 0.4895 0.5057 -0.0107 +52821TIP3 OH270069 1.122 6.850 2.101 0.2562 0.3049 -0.8374 +52821TIP3 H170070 1.055 6.790 2.137 0.6071 0.7525 0.6456 +52821TIP3 H270071 1.114 6.840 2.006 -0.7743 -0.9079 -0.6628 +52822TIP3 OH270072 10.115 6.378 23.451 -0.5356 -0.2288 -0.0559 +52822TIP3 H170073 10.099 6.306 23.512 1.7173 -1.6730 -1.0339 +52822TIP3 H270074 10.134 6.335 23.368 -1.1225 1.6012 -1.2131 +52823TIP3 OH270075 2.114 3.177 3.270 -0.2812 0.3230 0.1963 +52823TIP3 H170076 2.129 3.084 3.253 1.6844 0.6270 0.0254 +52823TIP3 H270077 2.057 3.206 3.200 -4.4986 -1.5837 2.4762 +52824TIP3 OH270078 8.245 4.779 22.885 -0.2448 -0.6604 0.0350 +52824TIP3 H170079 8.203 4.863 22.903 0.7279 0.1631 -1.2646 +52824TIP3 H270080 8.178 4.714 22.902 -1.6785 0.5164 -0.8395 +52825TIP3 OH270081 6.352 10.441 2.659 -0.6262 0.7031 -0.0004 +52825TIP3 H170082 6.348 10.457 2.753 -0.1902 1.1418 -0.0553 +52825TIP3 H270083 6.260 10.432 2.632 -0.7256 -0.1502 0.5835 +52826TIP3 OH270084 0.705 9.161 2.932 -0.1320 -0.2567 -0.4054 +52826TIP3 H170085 0.716 9.240 2.985 -0.8083 -0.2953 -0.1928 +52826TIP3 H270086 0.620 9.173 2.889 -1.6723 -2.1180 1.8517 +52827TIP3 OH270087 4.007 6.386 21.729 -0.4005 -0.0870 0.0670 +52827TIP3 H170088 4.081 6.336 21.762 -0.3381 0.9447 1.6091 +52827TIP3 H270089 4.046 6.451 21.671 -0.1020 0.2237 0.5980 +52828TIP3 OH270090 6.597 6.308 0.280 0.0513 0.0134 -0.0530 +52828TIP3 H170091 6.528 6.363 0.242 0.5840 1.8796 1.5192 +52828TIP3 H270092 6.563 6.284 0.367 0.4354 -0.9899 -0.1696 +52829TIP3 OH270093 2.674 10.506 20.668 -1.2061 0.4756 0.4065 +52829TIP3 H170094 2.621 10.547 20.599 -0.0035 2.1309 0.3919 +52829TIP3 H270095 2.704 10.579 20.721 -1.1276 -0.6758 2.0081 +52830TIP3 OH270096 8.825 2.175 22.781 0.0994 0.2801 0.2435 +52830TIP3 H170097 8.803 2.168 22.874 -0.2311 -0.5396 0.1126 +52830TIP3 H270098 8.848 2.085 22.755 -0.9780 0.2614 -0.7487 +52831TIP3 OH270099 1.888 1.525 21.561 0.4970 -0.0223 -0.1985 +52831TIP3 H170100 1.948 1.463 21.603 -0.0014 -0.7571 -0.5445 +52831TIP3 H270101 1.859 1.479 21.482 0.4972 0.8608 -0.7165 +52832TIP3 OH270102 4.566 9.354 0.013 0.0793 -0.3060 0.0486 +52832TIP3 H170103 4.613 9.290 0.066 2.2155 -0.6851 -2.1081 +52832TIP3 H270104 4.506 9.301 -0.040 -0.6867 -0.1172 0.7053 +52833TIP3 OH270105 8.891 10.973 21.654 0.2345 0.4476 -0.2127 +52833TIP3 H170106 8.818 10.954 21.713 -0.2979 0.8064 -0.7595 +52833TIP3 H270107 8.968 10.944 21.703 -0.4579 -2.9304 -0.8493 +52834TIP3 OH270108 3.401 3.637 22.227 0.9300 -0.0773 -0.4790 +52834TIP3 H170109 3.332 3.571 22.234 -0.4726 1.0737 -2.5219 +52834TIP3 H270110 3.432 3.629 22.137 2.3256 0.5406 -0.0724 +52835TIP3 OH270111 8.844 6.833 14.973 0.4606 -0.3862 -0.7407 +52835TIP3 H170112 8.798 6.908 15.010 0.2992 -0.6835 -0.3274 +52835TIP3 H270113 8.802 6.818 14.888 -0.1837 -0.6227 -0.3901 +52836TIP3 OH270114 9.123 8.377 9.412 0.2508 0.1676 0.4764 +52836TIP3 H170115 9.037 8.345 9.438 0.5734 -0.2408 1.0676 +52836TIP3 H270116 9.158 8.419 9.491 1.0177 -0.5956 0.5581 +52837TIP3 OH270117 8.711 0.827 3.467 0.1006 0.3894 0.4562 +52837TIP3 H170118 8.682 0.839 3.557 0.8681 -1.3616 0.9771 +52837TIP3 H270119 8.750 0.911 3.443 1.2064 0.4531 2.2747 +52838TIP3 OH270120 0.769 1.732 22.750 0.2162 0.6230 -0.2313 +52838TIP3 H170121 0.799 1.666 22.687 0.2307 0.7893 -0.3968 +52838TIP3 H270122 0.775 1.688 22.835 2.2764 1.1165 -0.0826 +52839TIP3 OH270123 2.255 0.455 19.208 0.2247 -0.3454 0.3173 +52839TIP3 H170124 2.249 0.427 19.299 0.4629 0.9721 0.7564 +52839TIP3 H270125 2.209 0.539 19.205 3.0813 1.3505 0.0178 +52840TIP3 OH270126 3.441 5.252 23.447 0.4037 -0.3248 -0.1782 +52840TIP3 H170127 3.411 5.342 23.442 -0.1112 -0.5430 -1.4134 +52840TIP3 H270128 3.528 5.253 23.409 1.2556 -0.0308 1.6476 +52841TIP3 OH270129 10.983 5.220 20.231 0.5423 0.3082 -1.0040 +52841TIP3 H170130 10.895 5.250 20.254 0.7188 0.6899 -0.8171 +52841TIP3 H270131 10.998 5.145 20.289 0.2206 0.0453 -1.2556 +52842TIP3 OH270132 8.429 4.250 3.269 0.2439 -1.2990 -0.1043 +52842TIP3 H170133 8.349 4.302 3.278 -0.4903 -1.9400 -2.4026 +52842TIP3 H270134 8.434 4.199 3.350 -1.7425 -1.3157 0.0438 +52843TIP3 OH270135 4.566 10.762 3.492 -0.5381 -0.4568 0.1415 +52843TIP3 H170136 4.485 10.780 3.446 -0.5851 1.2289 0.7850 +52843TIP3 H270137 4.540 10.753 3.584 -0.2062 -1.7018 0.1265 +52844TIP3 OH270138 1.367 5.569 20.059 0.1856 0.7863 0.1123 +52844TIP3 H170139 1.295 5.605 20.110 -1.0579 1.4651 -2.0027 +52844TIP3 H270140 1.446 5.601 20.103 -0.7239 -0.1041 2.5842 +52845TIP3 OH270141 0.758 4.530 3.478 0.2121 -0.0332 0.4534 +52845TIP3 H170142 0.717 4.494 3.399 1.4830 -1.1691 0.2678 +52845TIP3 H270143 0.685 4.549 3.537 -0.5911 -3.1862 0.6596 +52846TIP3 OH270144 10.380 8.554 23.366 0.1533 -0.3294 0.4227 +52846TIP3 H170145 10.291 8.521 23.378 0.4496 -2.2247 -1.8396 +52846TIP3 H270146 10.436 8.487 23.406 0.6176 1.1215 2.3381 +52847TIP3 OH270147 3.685 0.820 20.777 -0.4050 0.4769 -0.4459 +52847TIP3 H170148 3.769 0.779 20.795 -0.1018 0.9759 -0.7184 +52847TIP3 H270149 3.704 0.913 20.770 -1.0740 0.6665 0.0911 +52848TIP3 OH270150 3.887 3.808 22.666 0.0991 -0.0375 -0.0130 +52848TIP3 H170151 3.939 3.887 22.649 -0.0747 0.1424 0.2920 +52848TIP3 H270152 3.917 3.777 22.751 -1.3134 0.8922 0.8513 +52849TIP3 OH270153 6.726 0.234 3.741 -0.3583 -0.7587 -0.1056 +52849TIP3 H170154 6.716 0.278 3.825 -0.6704 -1.4704 0.2412 +52849TIP3 H270155 6.821 0.232 3.726 -0.3956 1.4356 -0.9083 +52850TIP3 OH270156 4.880 10.239 20.741 0.6015 -0.2982 0.1240 +52850TIP3 H170157 4.966 10.276 20.762 0.5851 0.4840 -1.1107 +52850TIP3 H270158 4.899 10.153 20.702 0.7067 -0.9679 1.5644 +52851TIP3 OH270159 2.875 9.035 23.349 0.3950 -0.0570 0.0477 +52851TIP3 H170160 2.845 9.093 23.279 -0.0566 -0.9503 -0.5158 +52851TIP3 H270161 2.794 9.002 23.388 0.6345 0.8022 1.3208 +52852TIP3 OH270162 1.200 8.200 2.588 0.4205 0.3807 -0.3572 +52852TIP3 H170163 1.280 8.185 2.538 0.0465 -0.3312 -0.7531 +52852TIP3 H270164 1.187 8.295 2.585 0.8133 0.4161 -0.9683 +52853TIP3 OH270165 4.867 9.501 20.131 -0.0444 -0.5220 -0.1796 +52853TIP3 H170166 4.903 9.435 20.072 -1.1058 -0.0122 -1.4454 +52853TIP3 H270167 4.815 9.558 20.075 -1.8905 -0.5602 1.3694 +52854TIP3 OH270168 6.770 10.990 4.283 0.7201 0.0596 0.2603 +52854TIP3 H170169 6.739 10.900 4.274 1.8683 -0.5166 1.6248 +52854TIP3 H270170 6.714 11.041 4.224 -1.8006 -1.1032 1.5034 +52855TIP3 OH270171 8.782 8.167 2.709 0.3069 -0.0264 0.2035 +52855TIP3 H170172 8.689 8.185 2.693 0.2228 0.7874 1.4961 +52855TIP3 H270173 8.786 8.071 2.715 -0.5636 -0.0378 0.8049 +52856TIP3 OH270174 9.652 9.563 3.577 0.2997 0.5822 -0.2572 +52856TIP3 H170175 9.741 9.531 3.591 1.0239 2.5139 -0.1708 +52856TIP3 H270176 9.637 9.550 3.483 0.5118 -0.0689 -0.2106 +52857TIP3 OH270177 3.765 9.978 20.028 -0.2143 0.2568 0.1381 +52857TIP3 H170178 3.743 9.920 19.955 -0.3526 -0.1926 0.5324 +52857TIP3 H270179 3.729 10.063 20.003 2.2042 0.8629 -1.6456 +52858TIP3 OH270180 5.348 8.989 3.200 -0.2651 -0.4872 0.8718 +52858TIP3 H170181 5.300 9.013 3.121 1.0737 0.3986 0.2973 +52858TIP3 H270182 5.295 9.023 3.271 -0.6983 0.1002 0.2798 +52859TIP3 OH270183 2.994 8.360 4.114 -0.1326 -0.2298 -0.2962 +52859TIP3 H170184 3.044 8.279 4.119 -1.4581 -1.0490 0.1926 +52859TIP3 H270185 2.951 8.368 4.199 0.6340 1.4486 -0.0242 +52860TIP3 OH270186 7.582 0.731 0.205 0.0694 0.5573 -0.5336 +52860TIP3 H170187 7.568 0.813 0.251 1.1924 -0.4957 1.8427 +52860TIP3 H270188 7.505 0.678 0.227 -0.3493 0.7169 -1.5494 +52861TIP3 OH270189 10.778 10.430 19.882 -0.5953 0.1346 0.0491 +52861TIP3 H170190 10.799 10.523 19.873 -0.8986 0.2004 -0.0001 +52861TIP3 H270191 10.827 10.387 19.812 0.3305 0.1299 0.6842 +52862TIP3 OH270192 1.673 1.962 2.077 0.2321 0.4167 0.1667 +52862TIP3 H170193 1.765 1.975 2.102 0.2971 -0.6802 0.5465 +52862TIP3 H270194 1.668 1.870 2.051 -0.9006 0.2816 0.8010 +52863TIP3 OH270195 4.433 0.183 23.471 0.2562 -0.6537 -0.8653 +52863TIP3 H170196 4.526 0.163 23.477 0.4619 0.5077 0.2767 +52863TIP3 H270197 4.412 0.226 23.554 -1.4646 -1.5004 -0.8194 +52864TIP3 OH270198 1.804 4.317 23.115 -0.0210 -0.2407 0.0094 +52864TIP3 H170199 1.755 4.292 23.037 0.6154 0.2324 -0.5518 +52864TIP3 H270200 1.824 4.410 23.103 2.2272 -0.7318 -0.4753 +52865TIP3 OH270201 5.287 9.576 3.146 0.0650 0.2141 -0.0797 +52865TIP3 H170202 5.205 9.625 3.145 -0.2483 -0.2989 -0.2892 +52865TIP3 H270203 5.345 9.627 3.202 -0.1088 1.0379 -0.6481 +52866TIP3 OH270204 3.756 3.773 23.108 -0.0297 0.3416 -0.1031 +52866TIP3 H170205 3.695 3.758 23.036 0.8676 -0.6062 -0.6877 +52866TIP3 H270206 3.728 3.713 23.177 0.8114 -0.8166 -0.7413 +52867TIP3 OH270207 9.078 6.480 0.568 -0.6082 -0.1018 -0.0501 +52867TIP3 H170208 9.063 6.534 0.645 2.2452 -0.2380 0.7325 +52867TIP3 H270209 9.026 6.521 0.499 -0.8398 1.8968 1.2218 +52868TIP3 OH270210 9.821 1.533 23.106 -0.2945 -0.4721 0.6702 +52868TIP3 H170211 9.738 1.519 23.152 -0.0707 -0.3643 1.0994 +52868TIP3 H270212 9.805 1.497 23.018 -1.5559 1.5359 0.0064 +52869TIP3 OH270213 1.223 1.456 23.470 0.3349 -0.7568 0.0278 +52869TIP3 H170214 1.132 1.483 23.483 0.4649 -0.5081 0.4379 +52869TIP3 H270215 1.272 1.538 23.466 0.7411 -0.9128 1.3250 +52870TIP3 OH270216 8.421 0.780 22.708 0.0213 -0.0776 0.0446 +52870TIP3 H170217 8.414 0.714 22.777 -2.6072 -0.6906 -0.7129 +52870TIP3 H270218 8.364 0.851 22.737 -1.3035 -0.4445 -1.5386 +52871TIP3 OH270219 10.375 4.915 21.127 0.5190 0.1652 -0.3825 +52871TIP3 H170220 10.338 4.852 21.188 0.8667 0.0136 -0.3290 +52871TIP3 H270221 10.332 4.895 21.043 1.7915 -1.2006 -0.7402 +52872TIP3 OH270222 4.732 8.367 1.880 0.4089 0.5279 -0.2413 +52872TIP3 H170223 4.694 8.429 1.818 1.4368 0.5798 -0.8515 +52872TIP3 H270224 4.823 8.397 1.890 0.9775 -0.9656 -0.6810 +52873TIP3 OH270225 6.955 3.374 21.413 0.5239 -0.1060 -0.0120 +52873TIP3 H170226 6.925 3.427 21.487 1.0778 0.1505 0.0368 +52873TIP3 H270227 6.945 3.431 21.337 3.1769 0.9422 0.3029 +52874TIP3 OH270228 6.899 7.452 21.068 0.0550 0.3280 -0.9248 +52874TIP3 H170229 6.970 7.471 21.006 1.0186 -0.9608 -0.2671 +52874TIP3 H270230 6.846 7.386 21.025 1.2338 -1.2391 -0.0947 +52875TIP3 OH270231 0.040 3.895 20.804 0.4151 -0.0097 -0.3307 +52875TIP3 H170232 -0.020 3.898 20.729 -0.9617 -0.0784 0.7311 +52875TIP3 H270233 0.065 3.986 20.818 1.8532 -0.1320 -1.7280 +52876TIP3 OH270234 3.811 1.671 0.043 -0.0878 -0.1345 -0.1013 +52876TIP3 H170235 3.728 1.683 0.088 0.9672 -2.7094 2.9241 +52876TIP3 H270236 3.874 1.722 0.094 0.5953 -0.1122 -0.9361 +52877TIP3 OH270237 1.182 2.373 23.292 0.0862 0.0424 -0.5918 +52877TIP3 H170238 1.123 2.395 23.363 0.9789 -0.6153 0.3790 +52877TIP3 H270239 1.168 2.442 23.227 -0.1417 1.1212 0.5706 +52878TIP3 OH270240 9.435 1.634 1.884 -0.1259 -0.3271 -0.0270 +52878TIP3 H170241 9.465 1.619 1.973 -0.2202 -1.0628 -0.1084 +52878TIP3 H270242 9.375 1.561 1.867 1.2086 -1.1802 -1.2865 +52879TIP3 OH270243 0.707 1.139 21.666 -0.3298 -0.0533 -0.1353 +52879TIP3 H170244 0.703 1.130 21.571 -1.3475 1.6928 -0.3056 +52879TIP3 H270245 0.756 1.220 21.681 0.2189 -0.5456 0.8523 +52880TIP3 OH270246 6.947 1.790 2.293 0.3024 0.6480 -0.1582 +52880TIP3 H170247 6.905 1.755 2.215 1.4813 -1.7536 0.1944 +52880TIP3 H270248 7.034 1.817 2.264 0.3225 0.8330 0.0773 +52881TIP3 OH270249 10.616 8.573 1.809 0.3199 -0.4692 0.4003 +52881TIP3 H170250 10.638 8.493 1.858 2.2521 0.3311 0.9148 +52881TIP3 H270251 10.644 8.644 1.866 -0.0599 0.5631 -0.6658 +52882TIP3 OH270252 3.272 11.391 1.030 0.5850 0.1129 0.8845 +52882TIP3 H170253 3.286 11.486 1.031 -0.0629 0.2132 1.4212 +52882TIP3 H270254 3.203 11.376 1.094 0.2061 -0.6488 0.3236 +52883TIP3 OH270255 9.523 9.338 3.711 0.0074 0.1613 0.4383 +52883TIP3 H170256 9.564 9.392 3.642 -0.7966 -0.4980 -0.5874 +52883TIP3 H270257 9.584 9.266 3.724 -0.2510 -0.1872 -0.2362 +52884TIP3 OH270258 9.277 11.238 0.522 0.0557 0.3446 -0.0878 +52884TIP3 H170259 9.207 11.277 0.469 -0.3293 0.3757 0.4324 +52884TIP3 H270260 9.246 11.150 0.542 0.3833 0.1901 -0.2529 +52885TIP3 OH270261 2.967 10.036 20.250 0.0501 0.4882 -0.4184 +52885TIP3 H170262 3.021 9.994 20.317 0.7562 0.2896 -1.0958 +52885TIP3 H270263 3.028 10.055 20.179 -0.1749 2.9234 -0.0486 +52886TIP3 OH270264 0.048 3.114 23.527 -0.0869 0.3847 0.3514 +52886TIP3 H170265 -0.035 3.108 23.480 0.7373 -0.9251 -1.0193 +52886TIP3 H270266 0.072 3.023 23.545 -0.1829 0.8002 3.0749 +52887TIP3 OH270267 6.104 7.093 -0.032 -0.2948 0.3571 -0.7786 +52887TIP3 H170268 6.010 7.095 -0.010 -0.3571 -2.0937 -0.5224 +52887TIP3 H270269 6.147 7.134 0.043 -0.9784 -1.9237 0.9901 +52888TIP3 OH270270 2.736 1.549 20.696 0.5394 0.0656 -0.1189 +52888TIP3 H170271 2.816 1.549 20.749 -0.3634 -1.4591 1.3857 +52888TIP3 H270272 2.679 1.612 20.740 -0.2515 -1.2821 0.8798 +52889TIP3 OH270273 9.006 4.183 20.204 -0.2212 0.4733 -0.0095 +52889TIP3 H170274 9.015 4.240 20.127 1.2640 1.6539 0.9704 +52889TIP3 H270275 8.992 4.096 20.168 -0.5649 1.1520 -1.5971 +52890TIP3 OH270276 2.218 6.818 0.076 0.0537 -0.1160 0.0351 +52890TIP3 H170277 2.298 6.866 0.058 0.5693 -0.5644 1.0611 +52890TIP3 H270278 2.196 6.776 -0.008 1.8081 -1.3167 0.1177 +52891TIP3 OH270279 1.205 3.022 1.108 0.0880 0.1765 0.2787 +52891TIP3 H170280 1.120 3.061 1.129 -0.1878 0.2753 -0.9554 +52891TIP3 H270281 1.184 2.936 1.072 0.3592 0.8505 -1.6322 +52892TIP3 OH270282 8.644 3.159 1.006 -0.3047 0.3538 -0.5964 +52892TIP3 H170283 8.728 3.196 0.978 0.5352 -1.2273 -0.2771 +52892TIP3 H270284 8.620 3.098 0.936 0.2033 -1.2162 0.5269 +52893TIP3 OH270285 0.758 10.040 19.676 0.6161 0.3663 -0.5832 +52893TIP3 H170286 0.799 10.029 19.590 0.7739 -0.7901 -0.3787 +52893TIP3 H270287 0.742 9.951 19.706 0.0335 0.7698 0.3420 +52894TIP3 OH270288 8.272 3.376 1.178 0.0456 0.3932 0.3387 +52894TIP3 H170289 8.290 3.418 1.262 1.9546 -0.4887 0.4129 +52894TIP3 H270290 8.341 3.406 1.120 -0.2533 -0.3412 -0.4206 +52895TIP3 OH270291 8.071 8.989 19.528 0.4015 -0.0502 -0.6601 +52895TIP3 H170292 8.071 9.002 19.434 -1.1781 1.9378 -0.4634 +52895TIP3 H270293 8.103 9.072 19.564 -1.5356 0.2309 0.5603 +52896TIP3 OH270294 5.556 5.798 22.396 0.1914 -0.4083 -0.2867 +52896TIP3 H170295 5.586 5.842 22.317 -0.9506 -0.5190 -0.8137 +52896TIP3 H270296 5.466 5.830 22.408 0.0813 -0.9857 0.5150 +52897TIP3 OH270297 10.039 5.214 22.092 0.0708 0.6716 -0.1189 +52897TIP3 H170298 10.129 5.206 22.059 1.0798 2.3529 1.8882 +52897TIP3 H270299 10.002 5.287 22.042 0.8197 1.7459 0.8157 +52898TIP3 OH270300 7.824 8.665 22.915 -0.7069 -0.5416 -0.0016 +52898TIP3 H170301 7.777 8.621 22.844 0.2306 -2.5124 0.5422 +52898TIP3 H270302 7.881 8.728 22.870 -2.1854 0.2989 -0.7893 +52899TIP3 OH270303 4.790 1.692 22.289 -0.4405 0.1243 0.4270 +52899TIP3 H170304 4.868 1.637 22.290 -1.2135 -1.0235 1.3842 +52899TIP3 H270305 4.823 1.781 22.305 0.5823 -0.4952 2.0573 +52900TIP3 OH270306 8.972 10.221 2.010 -0.3237 0.2279 -0.0367 +52900TIP3 H170307 9.029 10.265 2.074 -0.3463 -0.5575 0.5372 +52900TIP3 H270308 8.896 10.193 2.061 -0.8171 0.4843 -0.6215 +52901TIP3 OH270309 7.373 10.582 2.552 -0.4742 -0.2076 0.2241 +52901TIP3 H170310 7.434 10.573 2.626 -1.8212 -3.1886 1.1420 +52901TIP3 H270311 7.402 10.515 2.490 -1.7735 -0.5196 -0.0766 +52902TIP3 OH270312 5.310 7.833 3.251 0.3914 -0.2634 0.6658 +52902TIP3 H170313 5.242 7.897 3.273 0.7676 0.5500 -0.4381 +52902TIP3 H270314 5.262 7.757 3.221 -0.0836 0.9422 -1.8482 +52903TIP3 OH270315 9.880 11.302 0.960 -0.3695 -0.3863 -0.2691 +52903TIP3 H170316 9.876 11.207 0.971 2.5480 -0.2889 3.6109 +52903TIP3 H270317 9.838 11.337 1.039 0.1734 1.4948 -0.7627 +52904TIP3 OH270318 3.255 8.643 20.052 -0.6025 0.1124 -0.5097 +52904TIP3 H170319 3.194 8.600 20.111 0.4824 -0.5623 0.1461 +52904TIP3 H270320 3.240 8.601 19.967 0.7076 -1.9134 0.1985 +52905TIP3 OH270321 6.710 6.180 1.636 0.1190 -0.3944 -0.5837 +52905TIP3 H170322 6.655 6.121 1.586 -0.7888 0.3391 -0.4671 +52905TIP3 H270323 6.757 6.231 1.570 -0.6449 0.1730 -0.6990 +52906TIP3 OH270324 11.615 9.280 23.409 0.1421 -0.8065 0.7975 +52906TIP3 H170325 11.618 9.185 23.413 -0.1383 -0.7911 1.7193 +52906TIP3 H270326 11.702 9.309 23.435 0.1941 -0.8161 0.6299 +52907TIP3 OH270327 3.988 2.743 20.627 0.0572 -0.1533 -0.0378 +52907TIP3 H170328 4.035 2.813 20.673 0.3944 0.8620 -1.8215 +52907TIP3 H270329 3.921 2.788 20.577 -0.1920 -1.1930 -0.6663 +52908TIP3 OH270330 1.754 2.377 1.169 0.3018 0.1997 0.1052 +52908TIP3 H170331 1.678 2.435 1.159 0.2682 -0.0772 -1.3851 +52908TIP3 H270332 1.828 2.436 1.179 0.5246 0.6489 -3.1316 +52909TIP3 OH270333 0.009 3.173 1.696 -0.2165 0.1892 0.2379 +52909TIP3 H170334 -0.028 3.248 1.650 0.2226 0.2724 0.0232 +52909TIP3 H270335 0.089 3.152 1.648 -1.3596 -1.7016 -0.9622 +52910TIP3 OH270336 2.461 7.726 23.230 0.5532 -0.0757 0.3647 +52910TIP3 H170337 2.509 7.751 23.309 0.7933 -0.6406 0.4017 +52910TIP3 H270338 2.467 7.630 23.228 1.5522 -0.0092 -0.9827 +52911TIP3 OH270339 6.317 10.799 3.857 0.5552 -0.0962 -0.3282 +52911TIP3 H170340 6.384 10.776 3.792 -0.9068 1.0996 -2.3915 +52911TIP3 H270341 6.343 10.885 3.890 0.4668 0.0197 -0.5554 +52912TIP3 OH270342 9.428 10.448 21.337 0.0135 0.3045 -0.6812 +52912TIP3 H170343 9.430 10.543 21.346 -0.5703 0.3688 -1.1649 +52912TIP3 H270344 9.442 10.433 21.243 1.2063 -0.1339 -0.4440 +52913TIP3 OH270345 3.769 0.110 1.293 -0.8129 0.5539 -0.1089 +52913TIP3 H170346 3.806 0.130 1.207 -2.3398 -0.1691 -0.9740 +52913TIP3 H270347 3.698 0.049 1.275 0.5315 -1.7881 1.9406 +52914TIP3 OH270348 2.522 7.481 2.646 -0.3156 -0.0919 0.0131 +52914TIP3 H170349 2.469 7.425 2.702 -0.8582 -0.0443 -0.4400 +52914TIP3 H270350 2.565 7.542 2.706 -1.2439 0.2571 0.3476 +52915TIP3 OH270351 0.958 4.900 2.119 -0.1721 0.4658 0.3040 +52915TIP3 H170352 0.976 4.916 2.026 0.6064 0.7666 0.4935 +52915TIP3 H270353 0.876 4.945 2.136 -1.8301 -1.8718 -0.8740 +52916TIP3 OH270354 3.080 0.716 0.597 -0.2518 -0.0606 -0.0035 +52916TIP3 H170355 3.172 0.694 0.606 0.6072 2.7743 -0.8048 +52916TIP3 H270356 3.049 0.729 0.686 -0.1143 -1.7107 0.3106 +52917TIP3 OH270357 7.689 3.009 1.762 0.0638 0.0119 -0.2108 +52917TIP3 H170358 7.601 3.010 1.801 -0.1697 3.1945 -0.5458 +52917TIP3 H270359 7.742 2.959 1.824 -1.3868 0.5959 1.5881 +52918TIP3 OH270360 5.315 5.711 2.710 0.0491 -0.7224 -0.3331 +52918TIP3 H170361 5.395 5.752 2.744 -0.7182 -0.3893 1.1394 +52918TIP3 H270362 5.246 5.738 2.771 -1.4318 -0.0493 -2.2002 +52919TIP3 OH270363 0.824 5.377 19.576 0.0217 0.5385 0.4705 +52919TIP3 H170364 0.799 5.290 19.546 1.4192 0.9291 -2.2250 +52919TIP3 H270365 0.770 5.437 19.524 1.7682 1.2437 -0.6707 +52920TIP3 OH270366 9.701 7.691 2.579 0.2216 0.0992 0.3635 +52920TIP3 H170367 9.697 7.615 2.637 0.2276 -0.9507 -0.9490 +52920TIP3 H270368 9.794 7.704 2.563 0.1605 -0.5329 -0.5469 +52921TIP3 OH270369 4.343 2.385 23.484 0.3407 -0.0625 0.4659 +52921TIP3 H170370 4.280 2.334 23.434 -0.6825 1.2064 0.4215 +52921TIP3 H270371 4.414 2.323 23.502 -1.2607 -1.7915 1.2549 +52922TIP3 OH270372 9.053 4.921 22.641 -0.1890 -0.1731 0.1410 +52922TIP3 H170373 9.079 5.013 22.641 3.1926 -0.9664 0.1613 +52922TIP3 H270374 9.034 4.901 22.733 1.0806 0.0717 0.4766 +52923TIP3 OH270375 5.607 1.220 20.025 0.3381 0.3670 -0.0733 +52923TIP3 H170376 5.548 1.254 19.957 0.5244 2.5936 0.8103 +52923TIP3 H270377 5.566 1.247 20.107 2.3834 1.6939 0.5696 +52924TIP3 OH270378 7.781 0.377 2.659 0.5815 0.6269 0.3843 +52924TIP3 H170379 7.725 0.398 2.733 0.8175 1.5721 0.3064 +52924TIP3 H270380 7.723 0.378 2.583 0.3691 -0.1909 0.5238 +52925TIP3 OH270381 5.936 4.948 21.642 -0.1082 -0.9489 -0.5491 +52925TIP3 H170382 5.931 4.982 21.731 2.9594 -0.2376 -0.5112 +52925TIP3 H270383 5.850 4.912 21.624 -1.3151 0.3809 2.0899 +52926TIP3 OH270384 6.867 9.642 21.316 0.6551 -0.3274 0.3437 +52926TIP3 H170385 6.848 9.696 21.392 2.4554 0.7045 0.1093 +52926TIP3 H270386 6.952 9.602 21.336 -0.0478 -2.1067 -0.0335 +52927TIP3 OH270387 11.185 6.078 21.184 0.0784 0.5426 0.2300 +52927TIP3 H170388 11.095 6.103 21.209 0.6786 2.2823 0.7650 +52927TIP3 H270389 11.190 6.096 21.091 0.4563 2.4355 0.5769 +52928TIP3 OH270390 2.727 0.701 23.088 -0.1057 0.5523 0.3660 +52928TIP3 H170391 2.752 0.744 23.007 -0.7759 -0.0992 -0.1988 +52928TIP3 H270392 2.656 0.755 23.123 -1.8806 -0.7351 -1.0252 +52929TIP3 OH270393 7.383 7.236 2.355 0.0770 -0.2397 0.3090 +52929TIP3 H170394 7.341 7.150 2.362 -0.3341 0.0773 2.0622 +52929TIP3 H270395 7.343 7.288 2.424 -0.2842 1.6541 -1.2334 +52930TIP3 OH270396 5.361 1.009 22.231 -0.3892 0.2625 -0.0893 +52930TIP3 H170397 5.420 0.943 22.194 -0.6472 0.1479 -0.2964 +52930TIP3 H270398 5.309 1.040 22.157 0.5088 1.5345 -0.2160 +52931TIP3 OH270399 2.194 1.204 2.143 0.3472 0.3231 -0.1194 +52931TIP3 H170400 2.150 1.119 2.144 -1.4177 1.1893 1.1420 +52931TIP3 H270401 2.186 1.234 2.052 -0.1358 -0.3116 -0.2968 +52932TIP3 OH270402 0.285 7.399 23.065 0.1113 0.1003 0.0536 +52932TIP3 H170403 0.291 7.357 23.151 -1.8179 -1.2282 -0.3786 +52932TIP3 H270404 0.330 7.339 23.005 1.1381 0.8429 0.0618 +52933TIP3 OH270405 0.382 5.307 20.264 -0.2290 1.3534 0.4611 +52933TIP3 H170406 0.449 5.310 20.195 0.1062 1.7580 0.7929 +52933TIP3 H270407 0.313 5.366 20.232 -0.3654 1.0461 0.1846 +52934TIP3 OH270408 11.684 7.586 19.830 0.1045 0.0348 -0.4554 +52934TIP3 H170409 11.729 7.532 19.895 2.1370 0.6714 -1.2518 +52934TIP3 H270410 11.671 7.528 19.755 -2.5022 -0.7844 0.5225 +52935TIP3 OH270411 8.759 11.190 3.129 -1.2250 0.1370 -0.0527 +52935TIP3 H170412 8.685 11.130 3.121 -0.5805 -0.6394 -0.4337 +52935TIP3 H270413 8.828 11.149 3.076 -0.4131 0.6637 0.5771 +52936TIP3 OH270414 5.170 4.141 0.160 0.1502 0.0921 0.6257 +52936TIP3 H170415 5.078 4.115 0.161 0.4091 -1.1936 -1.5389 +52936TIP3 H270416 5.215 4.070 0.206 0.4428 -1.5778 -2.0217 +52937TIP3 OH270417 5.063 11.590 19.758 0.3351 -0.4080 -0.3451 +52937TIP3 H170418 5.089 11.566 19.669 -1.2766 -0.2079 -0.9132 +52937TIP3 H270419 5.145 11.612 19.802 1.1695 -0.4683 -1.7901 +52938TIP3 OH270420 4.513 0.640 22.428 0.0312 0.1097 -0.3928 +52938TIP3 H170421 4.568 0.629 22.350 0.6495 1.6360 -0.1957 +52938TIP3 H270422 4.575 0.654 22.499 -0.5928 1.9102 -0.1732 +52939TIP3 OH270423 0.515 3.921 2.502 0.2551 -0.3772 -0.1142 +52939TIP3 H170424 0.549 3.838 2.467 2.2668 1.0772 -1.7928 +52939TIP3 H270425 0.441 3.942 2.445 0.8312 -0.1555 -0.7823 +52940TIP3 OH270426 11.123 0.061 4.078 0.3885 -0.2641 -0.5008 +52940TIP3 H170427 11.130 0.035 3.986 -0.8749 0.5054 -0.8420 +52940TIP3 H270428 11.162 -0.012 4.127 -1.7427 -2.1464 -1.4577 +52941TIP3 OH270429 6.721 10.469 3.791 0.5877 0.5485 -0.0867 +52941TIP3 H170430 6.625 10.463 3.788 0.5012 0.1046 2.0966 +52941TIP3 H270431 6.748 10.464 3.699 -1.4607 0.4617 -0.7362 +52942TIP3 OH270432 1.197 10.217 4.307 0.4296 -0.4587 -0.3736 +52942TIP3 H170433 1.105 10.219 4.283 0.4630 -0.8222 -0.5386 +52942TIP3 H270434 1.202 10.155 4.380 0.5852 -0.6686 -0.5593 +52943TIP3 OH270435 1.459 10.159 1.407 -0.4508 0.4732 0.0468 +52943TIP3 H170436 1.543 10.136 1.446 0.1776 0.3876 -1.3052 +52943TIP3 H270437 1.480 10.226 1.341 -0.7093 -2.4286 -3.3249 +52944TIP3 OH270438 7.075 2.578 3.754 -0.9203 0.3259 -0.2086 +52944TIP3 H170439 7.051 2.649 3.813 -0.5329 -0.2552 0.6640 +52944TIP3 H270440 7.150 2.611 3.704 -3.1653 2.0556 -2.7550 +52945TIP3 OH270441 6.431 3.917 23.236 0.0696 0.0625 -0.1883 +52945TIP3 H170442 6.367 3.977 23.198 -0.7598 -0.2401 0.6886 +52945TIP3 H270443 6.494 3.974 23.279 1.5970 0.4750 -2.7416 +52946TIP3 OH270444 2.226 7.191 3.299 0.2437 -0.1842 -0.2345 +52946TIP3 H170445 2.196 7.103 3.279 0.7323 -0.1901 -0.9734 +52946TIP3 H270446 2.318 7.181 3.321 0.2812 0.1311 -0.2361 +52947TIP3 OH270447 1.882 5.101 20.270 -0.4552 -0.0851 -0.3389 +52947TIP3 H170448 1.791 5.072 20.275 -0.0209 -1.2959 1.5365 +52947TIP3 H270449 1.933 5.027 20.303 1.1729 0.8324 -0.6469 +52948TIP3 OH270450 10.230 9.667 1.866 -0.1498 0.1219 -0.0272 +52948TIP3 H170451 10.279 9.607 1.922 0.1076 -0.9216 -1.3236 +52948TIP3 H270452 10.254 9.754 1.896 -0.7923 -0.3924 2.1193 +52949TIP3 OH270453 4.404 0.058 22.419 0.0021 -1.1865 -0.5709 +52949TIP3 H170454 4.357 0.140 22.435 0.8840 -0.8745 0.5610 +52949TIP3 H270455 4.337 -0.010 22.426 -0.2749 -0.7640 1.1790 +52950TIP3 OH270456 9.180 8.461 23.483 -0.2684 -0.3423 0.3179 +52950TIP3 H170457 9.095 8.483 23.443 -0.0324 1.2307 0.6376 +52950TIP3 H270458 9.236 8.439 23.409 -0.6390 -0.2910 0.0168 +52951TIP3 OH270459 4.335 7.761 21.846 -0.3680 0.1889 -0.4694 +52951TIP3 H170460 4.279 7.775 21.770 -0.5484 -1.0490 -0.5882 +52951TIP3 H270461 4.290 7.806 21.918 -0.2221 1.3197 -1.0652 +52952TIP3 OH270462 5.770 4.218 4.915 0.4418 -0.4914 0.1865 +52952TIP3 H170463 5.718 4.252 4.842 0.5037 0.0071 0.3757 +52952TIP3 H270464 5.854 4.195 4.875 0.9273 0.9640 0.3215 +52953TIP3 OH270465 2.557 5.483 21.940 0.0862 -0.2769 0.1961 +52953TIP3 H170466 2.606 5.541 21.998 -1.0503 -0.1311 1.0259 +52953TIP3 H270467 2.553 5.400 21.986 -0.4265 -0.2956 0.1202 +52954TIP3 OH270468 4.863 8.819 3.160 -0.0731 0.0289 0.1473 +52954TIP3 H170469 4.932 8.862 3.109 -1.1270 0.7600 -0.7156 +52954TIP3 H270470 4.790 8.812 3.099 -0.6996 -0.9273 0.9812 +52955TIP3 OH270471 8.295 0.680 19.136 0.0815 -0.1642 -0.1671 +52955TIP3 H170472 8.246 0.712 19.061 1.6288 0.0222 -1.1256 +52955TIP3 H270473 8.237 0.614 19.176 -1.3192 0.7052 -0.6890 +52956TIP3 OH270474 0.638 4.251 20.243 0.3147 0.2672 0.0827 +52956TIP3 H170475 0.647 4.220 20.153 -1.4668 -0.0448 -0.0241 +52956TIP3 H270476 0.544 4.266 20.254 0.3318 -0.7845 2.2414 +52957TIP3 OH270477 11.267 6.957 20.400 0.0117 -0.0242 -0.0277 +52957TIP3 H170478 11.186 6.956 20.349 0.9241 -0.0425 -1.5265 +52957TIP3 H270479 11.241 6.989 20.486 -1.9551 -1.9699 0.1815 +52958TIP3 OH270480 1.265 8.916 2.509 -0.1298 -0.2105 0.1278 +52958TIP3 H170481 1.269 9.007 2.481 2.0167 -0.5702 -0.9274 +52958TIP3 H270482 1.282 8.865 2.430 -1.8626 -1.6025 0.5669 +52959TIP3 OH270483 1.423 7.289 3.444 -0.2915 0.7860 -0.5960 +52959TIP3 H170484 1.458 7.329 3.523 3.1472 1.0064 -2.0671 +52959TIP3 H270485 1.331 7.316 3.442 -0.2808 1.4904 2.7863 +52960TIP3 OH270486 7.009 8.700 0.070 -0.0876 0.1499 0.4711 +52960TIP3 H170487 6.991 8.792 0.050 -0.7646 0.2381 1.3878 +52960TIP3 H270488 7.103 8.690 0.055 -0.2599 0.6023 -1.0582 +52961TIP3 OH270489 6.649 4.378 22.363 -0.2117 0.1257 -0.5242 +52961TIP3 H170490 6.621 4.405 22.276 1.3763 0.9903 -0.8125 +52961TIP3 H270491 6.610 4.292 22.376 -0.4088 -0.0465 -2.1103 +52962TIP3 OH270492 9.035 11.714 20.802 -0.2607 0.2896 -0.2722 +52962TIP3 H170493 8.956 11.738 20.851 0.3300 -3.5034 3.0758 +52962TIP3 H270494 9.010 11.636 20.752 1.3340 -1.3222 1.2746 +52963TIP3 OH270495 8.026 2.462 3.938 -0.3333 0.3303 0.4417 +52963TIP3 H170496 7.960 2.453 3.869 -1.2130 0.7630 1.2096 +52963TIP3 H270497 8.003 2.395 4.003 0.3756 0.0506 0.4196 +52964TIP3 OH270498 6.643 2.499 1.314 -0.1121 -0.4447 0.5952 +52964TIP3 H170499 6.696 2.474 1.239 -0.6909 0.9068 -0.3101 +52964TIP3 H270500 6.555 2.470 1.291 -0.4522 0.7160 0.3238 +52965TIP3 OH270501 0.653 2.546 23.502 0.1755 -0.3151 0.8553 +52965TIP3 H170502 0.709 2.580 23.572 -0.0066 0.2561 0.7290 +52965TIP3 H270503 0.577 2.604 23.501 0.7328 0.4483 -0.6101 +52966TIP3 OH270504 10.591 11.116 1.671 -0.1272 -0.4364 0.3033 +52966TIP3 H170505 10.594 11.165 1.753 0.4646 0.1918 -0.0740 +52966TIP3 H270506 10.545 11.175 1.610 2.6068 0.7191 -0.7982 +52967TIP3 OH270507 3.445 6.183 0.970 0.5047 -0.3244 0.0574 +52967TIP3 H170508 3.435 6.096 0.931 0.8070 -0.8978 1.2317 +52967TIP3 H270509 3.528 6.179 1.017 0.2007 0.3828 0.6622 +52968TIP3 OH270510 11.509 1.655 3.231 0.7756 -0.1842 0.1667 +52968TIP3 H170511 11.602 1.655 3.207 0.6836 -1.4781 -0.2602 +52968TIP3 H270512 11.463 1.658 3.147 0.4241 -0.0191 0.3614 +52969TIP3 OH270513 10.166 9.828 3.007 -0.5766 -0.1406 0.0439 +52969TIP3 H170514 10.147 9.743 2.968 -0.4437 -1.2527 2.2865 +52969TIP3 H270515 10.083 9.857 3.043 -0.3623 0.1493 0.3096 +52970TIP3 OH270516 1.328 7.977 3.173 0.1751 -0.7668 -0.5886 +52970TIP3 H170517 1.412 7.955 3.212 0.1505 -0.2521 -0.2435 +52970TIP3 H270518 1.350 8.029 3.095 0.1550 2.8268 1.5775 +52971TIP3 OH270519 3.008 2.937 22.653 -0.1362 -0.3710 -0.3801 +52971TIP3 H170520 3.074 3.003 22.673 -0.6162 -0.3666 1.3224 +52971TIP3 H270521 2.976 2.961 22.566 0.1824 1.2325 -0.0914 +52972TIP3 OH270522 9.463 4.561 2.161 -0.0939 0.0616 -0.6441 +52972TIP3 H170523 9.397 4.589 2.224 -0.6449 -2.0600 -0.2053 +52972TIP3 H270524 9.415 4.504 2.100 1.0231 -0.2846 -1.2328 +52973TIP3 OH270525 4.069 6.475 2.831 0.0376 0.0566 -0.4556 +52973TIP3 H170526 4.115 6.535 2.772 1.3441 0.6371 1.0839 +52973TIP3 H270527 4.039 6.530 2.903 2.0046 -1.1926 1.4278 +52974TIP3 OH270528 0.252 4.324 3.090 -0.5268 -0.7890 -0.2738 +52974TIP3 H170529 0.195 4.307 3.165 0.1120 2.7996 1.1791 +52974TIP3 H270530 0.192 4.324 3.015 -1.5181 -2.2770 0.4609 +52975TIP3 OH270531 10.474 1.770 3.145 -0.2874 -0.2298 -0.0293 +52975TIP3 H170532 10.437 1.828 3.213 -1.0735 0.3152 -0.8963 +52975TIP3 H270533 10.561 1.747 3.179 0.3043 1.9292 0.1081 +52976TIP3 OH270534 0.708 1.780 0.364 0.0143 0.3263 0.7309 +52976TIP3 H170535 0.722 1.864 0.409 0.1533 -0.2795 1.8427 +52976TIP3 H270536 0.634 1.797 0.306 -0.0083 1.2034 0.9970 +52977TIP3 OH270537 11.693 0.553 20.174 1.1265 -0.2454 0.4083 +52977TIP3 H170538 11.657 0.477 20.128 0.8981 -0.7329 1.3616 +52977TIP3 H270539 11.636 0.625 20.150 1.4590 -0.3189 -0.6612 +52978TIP3 OH270540 8.576 6.116 2.318 -0.3801 -0.1314 0.0651 +52978TIP3 H170541 8.494 6.076 2.349 -1.4085 -0.3049 -2.6390 +52978TIP3 H270542 8.640 6.045 2.322 -0.8288 -0.5235 0.4426 +52979TIP3 OH270543 9.594 2.911 20.859 0.4239 0.1299 -0.6579 +52979TIP3 H170544 9.511 2.943 20.895 0.7251 -0.3514 0.5037 +52979TIP3 H270545 9.656 2.981 20.879 0.4616 0.1342 -0.7947 +52980TIP3 OH270546 4.356 4.866 0.662 -0.1909 -0.9395 -0.1478 +52980TIP3 H170547 4.341 4.897 0.751 1.0225 -0.3036 -0.1448 +52980TIP3 H270548 4.320 4.935 0.606 -0.0126 -0.8423 -0.1440 +52981TIP3 OH270549 8.713 5.577 3.532 0.2292 0.1559 0.0864 +52981TIP3 H170550 8.698 5.622 3.449 1.2146 0.7628 0.2195 +52981TIP3 H270551 8.626 5.548 3.560 0.0198 -1.1191 -1.7238 +52982TIP3 OH270552 11.024 0.653 20.166 -0.0649 0.1982 0.3268 +52982TIP3 H170553 11.024 0.604 20.248 -0.1301 1.1436 0.8988 +52982TIP3 H270554 10.938 0.635 20.128 0.5284 -1.5042 -0.3320 +52983TIP3 OH270555 8.606 5.481 21.986 -0.1388 -0.4216 0.1164 +52983TIP3 H170556 8.543 5.542 21.948 -0.4086 -0.8238 -0.0754 +52983TIP3 H270557 8.573 5.464 22.074 -0.5336 -0.9649 -0.1309 +52984TIP3 OH270558 2.272 2.601 21.969 -0.1897 0.3359 -0.9304 +52984TIP3 H170559 2.337 2.612 22.038 0.5963 1.9830 -1.8796 +52984TIP3 H270560 2.204 2.547 22.009 1.4701 -0.9757 0.2717 +52985TIP3 OH270561 9.193 2.338 22.670 -0.0230 0.6305 -0.0666 +52985TIP3 H170562 9.277 2.359 22.711 -0.2024 0.2560 0.5185 +52985TIP3 H270563 9.193 2.243 22.661 1.0202 0.8154 -3.2112 +52986TIP3 OH270564 9.961 6.381 21.818 -0.3680 0.1140 -0.5573 +52986TIP3 H170565 9.944 6.470 21.847 0.3150 0.2797 -0.6529 +52986TIP3 H270566 10.025 6.347 21.880 0.3458 0.1310 -1.2653 +52987TIP3 OH270567 3.288 1.860 23.041 0.5142 0.2319 0.4682 +52987TIP3 H170568 3.293 1.828 23.131 1.7138 1.9432 1.0661 +52987TIP3 H270569 3.215 1.922 23.041 1.1991 1.0579 0.5713 +52988TIP3 OH270570 3.586 0.516 2.450 -0.2237 -0.0478 0.1937 +52988TIP3 H170571 3.577 0.508 2.545 -1.8816 -0.2638 0.0457 +52988TIP3 H270572 3.657 0.579 2.438 2.2134 -2.3084 1.5337 +52989TIP3 OH270573 1.382 10.238 2.977 0.6437 0.0420 0.4089 +52989TIP3 H170574 1.425 10.319 3.006 -1.2955 1.4829 -0.4893 +52989TIP3 H270575 1.318 10.219 3.046 -0.9710 1.0471 -0.7097 +52990TIP3 OH270576 0.245 1.959 2.730 -0.2472 0.0424 -0.0847 +52990TIP3 H170577 0.280 1.991 2.812 -0.2784 1.5362 -0.6323 +52990TIP3 H270578 0.321 1.955 2.671 -0.6266 1.4559 -0.7142 +52991TIP3 OH270579 2.423 5.982 21.642 -0.4254 0.3638 -0.5555 +52991TIP3 H170580 2.511 5.986 21.603 0.3007 -2.3296 0.5533 +52991TIP3 H270581 2.394 6.073 21.647 2.1829 1.3115 -1.2163 +52992TIP3 OH270582 8.766 6.159 21.516 0.2431 -0.0376 -0.1856 +52992TIP3 H170583 8.856 6.192 21.519 0.1540 0.2197 -0.2760 +52992TIP3 H270584 8.715 6.225 21.563 0.1569 -0.3721 0.1954 +52993TIP3 OH270585 7.365 6.128 22.027 0.1846 -0.0205 -0.0008 +52993TIP3 H170586 7.383 6.049 21.976 -0.8181 -0.2266 -0.0588 +52993TIP3 H270587 7.446 6.146 22.073 1.5964 0.9125 -2.6266 +52994TIP3 OH270588 5.241 6.125 20.878 0.5697 0.1917 -0.0297 +52994TIP3 H170589 5.200 6.196 20.829 -0.6006 -0.3543 0.1218 +52994TIP3 H270590 5.258 6.057 20.813 1.7412 0.6020 -0.1862 +52995TIP3 OH270591 5.229 5.966 1.404 0.8169 -0.1985 -0.0469 +52995TIP3 H170592 5.204 5.874 1.392 -0.1510 0.2443 -1.7568 +52995TIP3 H270593 5.165 6.015 1.353 1.8860 1.3751 0.0606 +52996TIP3 OH270594 0.220 11.665 20.883 -0.0761 -0.4305 0.0020 +52996TIP3 H170595 0.239 11.759 20.879 -3.4197 0.4544 1.5382 +52996TIP3 H270596 0.186 11.645 20.796 -0.2980 0.0417 -0.0246 +52997TIP3 OH270597 5.047 6.544 2.303 -0.0727 -0.0745 0.6744 +52997TIP3 H170598 4.953 6.557 2.287 0.1089 -0.0742 -0.4862 +52997TIP3 H270599 5.052 6.513 2.393 -1.0926 1.1166 1.1831 +52998TIP3 OH270600 5.441 8.101 21.280 0.4875 -0.2771 0.3569 +52998TIP3 H170601 5.403 8.171 21.333 1.4241 -0.2884 1.0652 +52998TIP3 H270602 5.532 8.096 21.309 0.9338 -0.5016 -1.0361 +52999TIP3 OH270603 4.724 8.292 4.103 0.3124 -0.7153 0.4595 +52999TIP3 H170604 4.662 8.338 4.047 0.7725 -1.8009 -1.0181 +52999TIP3 H270605 4.671 8.227 4.150 0.2760 -1.6567 -0.8159 +53000TIP3 OH270606 11.205 10.985 21.555 0.2433 -0.1422 0.3653 +53000TIP3 H170607 11.234 10.918 21.492 -2.4318 -1.3440 0.2875 +53000TIP3 H270608 11.237 10.953 21.639 0.4904 -0.6035 0.1060 +53001TIP3 OH270609 11.644 4.763 23.086 -0.0335 0.0830 0.3733 +53001TIP3 H170610 11.563 4.713 23.097 -0.6035 0.5897 -1.2925 +53001TIP3 H270611 11.679 4.734 23.002 0.2794 1.5638 -0.0292 +53002TIP3 OH270612 0.765 4.150 21.305 -0.4984 0.0957 -0.1887 +53002TIP3 H170613 0.776 4.219 21.371 0.3013 -0.4437 0.2620 +53002TIP3 H270614 0.694 4.181 21.250 -1.0264 0.6753 0.7865 +53003TIP3 OH270615 3.265 10.128 1.459 0.4400 0.6771 0.0321 +53003TIP3 H170616 3.292 10.196 1.521 2.1997 0.8566 -0.8514 +53003TIP3 H270617 3.320 10.143 1.382 0.1869 -1.1425 -0.5584 +53004TIP3 OH270618 4.008 4.617 22.232 0.6659 -0.2227 -0.0186 +53004TIP3 H170619 4.047 4.598 22.147 1.6116 3.1522 -0.4716 +53004TIP3 H270620 3.916 4.632 22.214 0.7054 -0.3439 -0.3204 +53005TIP3 OH270621 9.668 9.961 4.037 -0.8137 0.0753 0.2015 +53005TIP3 H170622 9.622 10.031 4.083 -1.2773 -0.5678 0.7383 +53005TIP3 H270623 9.754 9.957 4.079 -0.1268 1.4484 -0.9696 +53006TIP3 OH270624 7.468 2.867 22.411 -0.2656 -0.2294 -0.0094 +53006TIP3 H170625 7.418 2.842 22.489 -2.8234 0.6936 -1.2387 +53006TIP3 H270626 7.491 2.959 22.425 -1.6121 0.2379 -0.7292 +53007TIP3 OH270627 7.433 10.372 22.154 0.3164 0.2107 0.1621 +53007TIP3 H170628 7.441 10.360 22.248 2.1935 -0.7842 -0.0771 +53007TIP3 H270629 7.504 10.319 22.117 -1.5176 -0.9810 -1.9130 +53008TIP3 OH270630 10.694 4.006 0.050 -0.0028 0.0297 0.5851 +53008TIP3 H170631 10.673 4.083 -0.004 0.7023 -0.5394 -0.5505 +53008TIP3 H270632 10.784 4.022 0.079 -0.7853 0.9339 2.7206 +53009TIP3 OH270633 0.108 5.258 21.355 -0.5247 0.2592 0.4275 +53009TIP3 H170634 0.027 5.303 21.381 -1.6209 -1.5242 0.2674 +53009TIP3 H270635 0.097 5.244 21.261 0.8893 1.7139 0.0056 +53010TIP3 OH270636 0.205 6.826 19.284 0.0488 -0.1168 -0.5182 +53010TIP3 H170637 0.203 6.909 19.237 -1.6590 -0.4229 -1.0647 +53010TIP3 H270638 0.180 6.761 19.219 -1.7449 -0.6317 0.6061 +53011TIP3 OH270639 0.763 4.271 22.995 -0.2912 0.0297 -0.5703 +53011TIP3 H170640 0.777 4.235 22.907 -3.4017 0.6181 -1.4523 +53011TIP3 H270641 0.667 4.275 23.004 -0.0858 2.0470 1.9933 +53012TIP3 OH270642 5.294 6.912 2.888 -0.1754 0.5697 0.3568 +53012TIP3 H170643 5.334 6.982 2.939 -0.0680 0.2599 0.7010 +53012TIP3 H270644 5.276 6.952 2.802 1.4059 0.5558 -0.0073 +53013TIP3 OH270645 6.524 0.020 23.593 -0.1164 0.1392 0.0249 +53013TIP3 H170646 6.529 0.112 23.568 2.0267 0.0939 0.1092 +53013TIP3 H270647 6.580 -0.026 23.529 -1.4205 -1.1727 -0.2367 +53014TIP3 OH270648 7.786 4.167 20.447 -0.2575 0.1483 -0.1684 +53014TIP3 H170649 7.736 4.249 20.458 -1.0855 -0.1210 -1.6692 +53014TIP3 H270650 7.748 4.126 20.370 0.2050 -1.6355 0.5013 +53015TIP3 OH270651 5.970 4.115 3.155 0.4583 0.1575 -0.3364 +53015TIP3 H170652 5.975 4.117 3.060 -1.1170 -0.2539 -0.4459 +53015TIP3 H270653 5.939 4.027 3.176 1.8773 -0.1484 0.6361 +53016TIP3 OH270654 8.382 1.551 3.098 -0.1100 -1.1095 0.0672 +53016TIP3 H170655 8.455 1.611 3.110 -1.4898 0.4719 0.8617 +53016TIP3 H270656 8.386 1.492 3.173 -0.5840 0.0043 0.9854 +53017TIP3 OH270657 5.881 6.540 2.932 -0.4433 -0.1809 -0.2939 +53017TIP3 H170658 5.845 6.453 2.917 0.7250 -0.7643 0.1288 +53017TIP3 H270659 5.883 6.581 2.845 -1.1968 -0.4937 -0.4614 +53018TIP3 OH270660 7.591 4.957 20.306 0.2812 -0.1116 0.4749 +53018TIP3 H170661 7.556 4.872 20.278 1.3486 -0.4742 0.2053 +53018TIP3 H270662 7.673 4.966 20.258 0.0046 1.2497 0.2266 +53019TIP3 OH270663 10.698 2.644 22.151 -0.0207 -0.7812 0.4052 +53019TIP3 H170664 10.612 2.658 22.109 -0.0040 -0.9262 0.3218 +53019TIP3 H270665 10.688 2.682 22.238 0.2807 0.5037 -0.0977 +53020TIP3 OH270666 1.599 0.636 20.681 0.5117 0.4379 0.4687 +53020TIP3 H170667 1.569 0.549 20.653 -0.1369 1.1139 -1.1110 +53020TIP3 H270668 1.518 0.682 20.707 0.7539 0.7963 0.5945 +53021TIP3 OH270669 6.540 2.336 21.222 0.4485 0.4534 -0.3029 +53021TIP3 H170670 6.534 2.245 21.250 0.0502 -0.2719 -2.5406 +53021TIP3 H270671 6.602 2.335 21.150 -0.3075 1.7784 -1.0078 +53022TIP3 OH270672 8.369 7.113 23.210 -0.3747 -0.0450 -0.0464 +53022TIP3 H170673 8.334 7.053 23.276 0.3952 -0.7065 -0.2185 +53022TIP3 H270674 8.299 7.122 23.146 -1.0116 0.3494 0.6883 +53023TIP3 OH270675 10.589 5.479 22.398 0.1541 0.6130 0.5734 +53023TIP3 H170676 10.654 5.540 22.363 -0.3135 1.0215 0.4067 +53023TIP3 H270677 10.505 5.517 22.373 -0.1500 0.0795 0.7737 +53024TIP3 OH270678 7.426 1.745 2.331 -0.0423 0.4531 -0.3104 +53024TIP3 H170679 7.516 1.718 2.313 -0.0848 0.3606 -0.3822 +53024TIP3 H270680 7.372 1.678 2.291 -0.1168 -0.8245 1.7969 +53025TIP3 OH270681 8.125 6.594 21.273 -0.3457 0.9994 0.0745 +53025TIP3 H170682 8.081 6.581 21.189 0.0818 1.1360 -0.1741 +53025TIP3 H270683 8.107 6.686 21.296 -0.7576 0.8646 0.3112 +53026TIP3 OH270684 2.493 7.003 2.507 0.5861 0.5269 0.2329 +53026TIP3 H170685 2.550 7.009 2.430 2.0891 0.4035 1.3029 +53026TIP3 H270686 2.493 7.091 2.545 -2.4767 1.4119 -1.4147 +53027TIP3 OH270687 7.140 9.657 1.084 0.7636 0.1489 -0.0615 +53027TIP3 H170688 7.201 9.637 1.156 0.7371 -1.3035 -0.4145 +53027TIP3 H270689 7.113 9.572 1.051 0.7108 0.7805 -1.7590 +53028TIP3 OH270690 0.291 9.853 22.900 0.2135 0.5950 -0.4683 +53028TIP3 H170691 0.378 9.882 22.874 0.6309 -0.6254 -0.5058 +53028TIP3 H270692 0.280 9.887 22.989 1.9173 -1.5480 0.6541 +53029TIP3 OH270693 4.607 3.272 4.481 0.3613 0.0525 0.0925 +53029TIP3 H170694 4.551 3.298 4.408 0.4384 -1.7612 -0.6541 +53029TIP3 H270695 4.550 3.276 4.558 0.2975 2.0465 -0.0059 +53030TIP3 OH270696 1.597 7.790 0.039 -0.2701 -0.8400 -0.0775 +53030TIP3 H170697 1.616 7.876 0.002 -1.8286 -0.2363 0.4351 +53030TIP3 H270698 1.644 7.790 0.123 -1.0896 -0.0559 0.4018 +53031TIP3 OH270699 9.927 1.674 1.288 0.8106 0.7624 -0.8942 +53031TIP3 H170700 9.868 1.606 1.321 0.6847 0.3317 -1.9745 +53031TIP3 H270701 9.968 1.710 1.367 0.7768 -0.4691 -0.2874 +53032TIP3 OH270702 0.203 2.309 1.630 0.2097 0.0922 0.4944 +53032TIP3 H170703 0.262 2.235 1.616 -0.1010 -0.1751 0.5887 +53032TIP3 H270704 0.247 2.383 1.588 1.6598 0.4033 2.4449 +53033TIP3 OH270705 8.011 1.571 3.343 0.3282 0.3214 0.9059 +53033TIP3 H170706 8.095 1.612 3.365 -0.3080 1.3792 1.4349 +53033TIP3 H270707 8.017 1.483 3.380 1.8004 -0.1977 -0.4128 +53034TIP3 OH270708 9.407 10.162 3.326 -0.2689 0.3291 -0.1921 +53034TIP3 H170709 9.440 10.250 3.344 -2.6041 1.5008 -1.1972 +53034TIP3 H270710 9.313 10.169 3.338 -0.4939 -2.1213 -0.1104 +53035TIP3 OH270711 8.099 6.494 1.566 -0.9059 0.7772 -0.4081 +53035TIP3 H170712 8.092 6.465 1.657 -2.5526 -0.1844 -0.7970 +53035TIP3 H270713 8.028 6.558 1.556 -0.6206 1.0150 -0.9722 +53036TIP3 OH270714 10.321 9.955 20.372 0.3733 0.2076 -0.0076 +53036TIP3 H170715 10.227 9.943 20.380 0.3622 -2.4821 -2.6152 +53036TIP3 H270716 10.331 10.033 20.317 -0.2854 0.7556 0.6381 +53037TIP3 OH270717 4.818 1.247 0.030 -0.1518 -0.2028 -0.1435 +53037TIP3 H170718 4.874 1.324 0.037 0.1928 -0.3778 -0.8718 +53037TIP3 H270719 4.797 1.241 -0.063 -2.3684 0.5475 0.2310 +53038TIP3 OH270720 0.166 0.944 20.482 -0.7288 -0.0488 -0.4341 +53038TIP3 H170721 0.099 0.935 20.415 -1.7716 -1.3666 0.7117 +53038TIP3 H270722 0.124 0.995 20.551 -0.7001 -1.1417 0.4234 +53039TIP3 OH270723 10.925 1.771 22.104 -0.4566 0.4105 -0.0230 +53039TIP3 H170724 10.989 1.720 22.153 0.4101 0.0493 -1.4415 +53039TIP3 H270725 10.978 1.819 22.040 -1.5824 0.3254 -1.0524 +53040TIP3 OH270726 1.070 9.509 3.594 0.4756 -0.0873 -0.0924 +53040TIP3 H170727 1.126 9.431 3.594 0.1883 -0.3012 -0.6413 +53040TIP3 H270728 1.010 9.494 3.667 -0.9442 -1.4078 -1.4548 +53041TIP3 OH270729 5.559 10.591 1.786 0.3715 -0.1315 0.0923 +53041TIP3 H170730 5.629 10.621 1.729 -0.2175 -2.6014 -2.0899 +53041TIP3 H270731 5.554 10.496 1.772 -2.4319 -0.2744 1.2713 +53042TIP3 OH270732 9.744 7.907 1.912 -0.2714 -0.6453 -0.6433 +53042TIP3 H170733 9.760 7.929 1.821 2.4773 -1.7468 -0.5255 +53042TIP3 H270734 9.790 7.975 1.962 -2.3904 0.3964 0.0143 +53043TIP3 OH270735 5.555 8.975 21.491 0.4317 -0.5683 -0.0593 +53043TIP3 H170736 5.547 8.884 21.464 0.6587 -0.8301 0.7288 +53043TIP3 H270737 5.470 8.996 21.531 0.1850 -0.2607 -0.7324 +53044TIP3 OH270738 3.241 2.866 20.991 0.3852 0.3912 0.1431 +53044TIP3 H170739 3.334 2.883 21.001 0.1080 1.0592 1.9156 +53044TIP3 H270740 3.204 2.949 20.961 0.2456 0.3633 0.2382 +53045TIP3 OH270741 1.108 4.764 22.314 0.2258 0.5882 0.0466 +53045TIP3 H170742 1.055 4.687 22.291 -0.8518 0.7413 1.8898 +53045TIP3 H270743 1.180 4.762 22.251 -0.7530 -0.9007 -1.1066 +53046TIP3 OH270744 2.067 7.606 1.008 -0.0717 0.6800 0.1286 +53046TIP3 H170745 2.128 7.677 1.029 1.1648 -0.0757 -0.7741 +53046TIP3 H270746 1.998 7.648 0.956 0.6760 1.2173 -0.4476 +53047TIP3 OH270747 0.662 11.012 2.447 0.1434 0.0641 -0.4653 +53047TIP3 H170748 0.655 10.951 2.373 -0.9358 -1.5576 0.9076 +53047TIP3 H270749 0.574 11.050 2.454 -0.0280 -0.4959 0.5421 +53048TIP3 OH270750 2.490 7.760 2.320 0.2542 -0.2767 -0.0230 +53048TIP3 H170751 2.502 7.789 2.410 1.0574 -0.7023 0.0211 +53048TIP3 H270752 2.478 7.665 2.326 3.2908 -0.8030 -0.5197 +53049TIP3 OH270753 3.395 6.237 2.159 0.0394 -0.0674 0.3559 +53049TIP3 H170754 3.477 6.257 2.114 -0.6916 0.7101 -0.6704 +53049TIP3 H270755 3.421 6.182 2.232 1.1375 -2.9426 -1.9957 +53050TIP3 OH270756 10.183 3.080 21.791 -0.5677 0.0528 0.0418 +53050TIP3 H170757 10.164 3.126 21.873 0.3952 1.3813 -0.4467 +53050TIP3 H270758 10.114 3.107 21.731 0.6831 2.0084 -0.6400 +53051TIP3 OH270759 0.310 11.307 1.124 -0.4429 -0.0401 -0.4211 +53051TIP3 H170760 0.283 11.278 1.211 1.7261 -2.1908 -0.3543 +53051TIP3 H270761 0.336 11.398 1.136 -2.5656 0.5071 0.5650 +53052TIP3 OH270762 10.043 2.678 4.250 0.4853 -0.0440 0.6633 +53052TIP3 H170763 10.066 2.615 4.318 -1.6136 0.6417 2.0940 +53052TIP3 H270764 10.026 2.624 4.172 0.6462 -1.0441 1.3107 +53053TIP3 OH270765 1.013 0.604 0.595 0.3229 0.0818 -0.2081 +53053TIP3 H170766 0.937 0.561 0.556 0.7744 -1.4127 0.4943 +53053TIP3 H270767 1.088 0.563 0.552 0.7764 1.7193 -1.0784 +53054TIP3 OH270768 7.332 8.101 1.645 0.1382 -0.0110 -0.5821 +53054TIP3 H170769 7.301 8.142 1.725 -0.6020 0.3886 -1.0602 +53054TIP3 H270770 7.388 8.029 1.674 0.7657 0.8148 0.2720 +53055TIP3 OH270771 11.082 3.199 20.864 0.1736 0.4304 -0.0558 +53055TIP3 H170772 11.025 3.266 20.826 -1.7096 -0.8057 0.4452 +53055TIP3 H270773 11.093 3.135 20.793 1.3105 0.8392 -0.2741 +53056TIP3 OH270774 0.329 6.056 2.873 0.3530 -0.1025 -0.1883 +53056TIP3 H170775 0.365 6.141 2.848 1.6859 -0.7078 -0.4089 +53056TIP3 H270776 0.300 6.017 2.790 0.2299 -0.0820 -0.1551 +53057TIP3 OH270777 9.165 8.031 22.785 -0.1079 0.3250 -0.3843 +53057TIP3 H170778 9.194 8.013 22.874 0.4331 -0.9020 -0.7743 +53057TIP3 H270779 9.132 8.120 22.787 0.6723 0.6093 0.8528 +53058TIP3 OH270780 2.864 2.718 0.542 0.9777 -0.7163 -0.1987 +53058TIP3 H170781 2.889 2.772 0.617 0.7050 0.5275 -0.9826 +53058TIP3 H270782 2.769 2.709 0.551 1.1794 -2.3967 0.7684 +53059TIP3 OH270783 8.104 3.869 23.415 -0.4216 0.6166 -0.0877 +53059TIP3 H170784 8.070 3.937 23.356 -1.6452 0.6532 0.6276 +53059TIP3 H270785 8.065 3.787 23.382 -0.0423 0.4553 -0.1324 +53060TIP3 OH270786 10.949 9.655 2.798 -0.0456 0.0351 0.1780 +53060TIP3 H170787 10.975 9.644 2.889 -0.0190 -0.7455 0.0827 +53060TIP3 H270788 10.891 9.732 2.799 -0.2448 -0.1145 0.8903 +53061TIP3 OH270789 0.044 3.396 3.775 0.0799 0.4342 -0.1766 +53061TIP3 H170790 0.017 3.487 3.786 1.4608 0.6676 1.8206 +53061TIP3 H270791 0.106 3.397 3.703 -1.4269 0.6849 -1.5317 +53062TIP3 OH270792 10.668 4.105 2.116 -0.5088 0.2634 0.6054 +53062TIP3 H170793 10.727 4.157 2.172 0.4293 0.2185 -0.3039 +53062TIP3 H270794 10.669 4.018 2.155 -0.0905 0.3034 0.6949 +53063TIP3 OH270795 10.791 10.102 23.397 0.2808 0.1136 0.4739 +53063TIP3 H170796 10.809 10.136 23.310 -2.7309 1.1831 0.1357 +53063TIP3 H270797 10.837 10.162 23.456 1.2335 0.2015 -0.3363 +53064TIP3 OH270798 10.074 5.570 0.598 -0.0130 0.4234 0.2149 +53064TIP3 H170799 10.069 5.566 0.503 -0.7156 1.7978 0.1612 +53064TIP3 H270800 10.164 5.599 0.616 0.3187 -0.4506 0.0178 +53065TIP3 OH270801 2.918 10.635 23.151 -0.0788 0.1872 -0.5963 +53065TIP3 H170802 2.826 10.656 23.135 -0.4677 -0.1499 1.0213 +53065TIP3 H270803 2.917 10.546 23.184 0.6568 0.6554 0.7737 +53066TIP3 OH270804 0.896 2.682 3.198 0.1731 0.0539 0.7487 +53066TIP3 H170805 0.807 2.651 3.177 0.6501 -0.8434 -0.0411 +53066TIP3 H270806 0.923 2.730 3.120 1.1906 -1.5508 0.0568 +53067TIP3 OH270807 9.806 8.899 3.749 0.4350 -0.3274 -0.7873 +53067TIP3 H170808 9.842 8.932 3.831 -1.4422 2.3138 -0.8936 +53067TIP3 H270809 9.766 8.815 3.773 0.9319 -0.1688 0.7332 +53068TIP3 OH270810 7.745 1.421 22.554 -0.3733 0.2193 0.5273 +53068TIP3 H170811 7.764 1.506 22.514 -1.8100 0.1735 -0.3173 +53068TIP3 H270812 7.757 1.358 22.483 -1.9882 0.0347 0.3849 +53069TIP3 OH270813 10.456 9.367 0.474 0.5155 0.6823 0.0241 +53069TIP3 H170814 10.401 9.312 0.417 0.2287 0.4974 0.4730 +53069TIP3 H270815 10.545 9.343 0.451 0.3932 0.2053 0.0381 +53070TIP3 OH270816 7.923 7.669 2.040 0.1665 0.1262 -0.4684 +53070TIP3 H170817 7.857 7.600 2.044 1.1673 -0.8640 -0.9112 +53070TIP3 H270818 7.985 7.640 1.974 0.1196 1.8961 -1.3428 +53071TIP3 OH270819 5.965 6.310 3.347 0.3015 -0.1504 -0.2086 +53071TIP3 H170820 6.013 6.392 3.339 0.1100 -0.0864 -0.6985 +53071TIP3 H270821 5.916 6.318 3.428 0.2530 0.2346 -0.2759 +53072TIP3 OH270822 7.625 10.070 20.640 1.0651 0.0669 0.4821 +53072TIP3 H170823 7.668 10.145 20.679 0.9536 0.8799 -0.8823 +53072TIP3 H270824 7.615 10.007 20.712 2.6209 0.6857 1.2858 +53073TIP3 OH270825 5.657 3.724 3.059 0.1253 0.6084 -0.8024 +53073TIP3 H170826 5.671 3.807 3.105 0.7067 0.6722 -1.0920 +53073TIP3 H270827 5.700 3.735 2.974 -0.0093 0.1014 -0.9435 +53074TIP3 OH270828 5.974 10.083 21.084 0.0253 0.3637 -0.0908 +53074TIP3 H170829 5.956 10.148 21.152 -1.3414 0.8055 -0.8321 +53074TIP3 H270830 5.971 9.999 21.129 -1.0049 0.6429 0.3832 +53075TIP3 OH270831 1.605 9.612 4.188 0.3913 -0.0041 -0.2058 +53075TIP3 H170832 1.700 9.606 4.181 0.4824 -0.7288 1.3009 +53075TIP3 H270833 1.582 9.687 4.132 1.7680 -0.1238 -0.9913 +53076TIP3 OH270834 8.534 2.143 19.881 -0.2286 0.2495 0.1541 +53076TIP3 H170835 8.457 2.111 19.928 -0.7061 1.6215 0.3510 +53076TIP3 H270836 8.545 2.081 19.809 -0.0498 -1.3613 1.4790 +53077TIP3 OH270837 5.131 4.484 0.636 -0.1067 -0.1865 -0.0807 +53077TIP3 H170838 5.153 4.503 0.545 -0.6344 0.4097 -0.0834 +53077TIP3 H270839 5.120 4.389 0.638 1.2994 -0.3810 -0.3269 +53078TIP3 OH270840 6.758 6.336 2.779 -0.2122 -0.1582 -0.0621 +53078TIP3 H170841 6.669 6.305 2.761 0.3384 -1.2751 -1.0278 +53078TIP3 H270842 6.799 6.342 2.693 0.8076 -0.1571 0.4077 +53079TIP3 OH270843 10.861 8.048 22.360 0.7119 -0.1369 -0.1259 +53079TIP3 H170844 10.799 8.077 22.427 0.5689 1.7902 -1.0068 +53079TIP3 H270845 10.931 8.005 22.408 0.5566 1.0923 1.2715 +53080TIP3 OH270846 5.424 9.082 1.239 0.0109 0.3937 0.2090 +53080TIP3 H170847 5.425 9.149 1.171 -0.2737 -0.1353 -0.3286 +53080TIP3 H270848 5.334 9.082 1.271 0.2038 0.8139 0.7701 +53081TIP3 OH270849 5.540 7.915 0.888 0.3012 0.1292 -0.1623 +53081TIP3 H170850 5.499 7.847 0.942 0.4308 0.5592 0.4965 +53081TIP3 H270851 5.477 7.987 0.889 -0.6028 -0.5643 -2.2356 +53082TIP3 OH270852 3.164 4.588 20.255 -0.2870 0.0856 0.3509 +53082TIP3 H170853 3.234 4.558 20.197 0.2850 0.7102 0.6981 +53082TIP3 H270854 3.134 4.508 20.300 1.9535 0.0980 2.0709 +53083TIP3 OH270855 3.730 7.874 4.318 -0.2917 0.7588 -0.0460 +53083TIP3 H170856 3.642 7.847 4.291 0.3225 -0.5958 -0.7979 +53083TIP3 H270857 3.757 7.807 4.381 0.4495 0.7856 -0.3310 +53084TIP3 OH270858 11.197 6.969 0.295 0.3818 -0.2202 0.6502 +53084TIP3 H170859 11.132 7.038 0.311 0.6338 0.5795 -1.4507 +53084TIP3 H270860 11.157 6.890 0.332 -0.7710 0.6861 1.4059 +53085TIP3 OH270861 0.861 0.761 22.826 0.7866 0.6079 0.2964 +53085TIP3 H170862 0.922 0.748 22.753 1.3875 1.3247 0.6569 +53085TIP3 H270863 0.831 0.852 22.816 -0.5985 0.1285 -0.1451 +53086TIP3 OH270864 4.622 6.879 1.152 0.5639 -0.1011 0.6089 +53086TIP3 H170865 4.714 6.854 1.162 0.5563 0.3087 2.0153 +53086TIP3 H270866 4.581 6.802 1.114 1.2725 -0.7674 1.1394 +53087TIP3 OH270867 4.938 5.489 4.308 0.4593 -0.0222 -0.0179 +53087TIP3 H170868 4.885 5.511 4.232 -1.0915 0.1634 1.0735 +53087TIP3 H270869 5.027 5.516 4.284 -0.1378 0.7811 -1.4454 +53088TIP3 OH270870 0.783 7.923 1.040 -0.0327 0.1042 0.6862 +53088TIP3 H170871 0.849 7.855 1.051 -0.8671 -0.6157 1.3905 +53088TIP3 H270872 0.729 7.917 1.119 -1.7095 -0.1774 -0.4336 +53089TIP3 OH270873 5.857 4.249 5.921 0.0759 -0.2621 0.1171 +53089TIP3 H170874 5.861 4.202 5.838 -0.1834 0.6070 -0.4046 +53089TIP3 H270875 5.862 4.341 5.896 -3.0239 0.2200 0.7667 +53090TIP3 OH270876 2.421 3.047 4.683 0.6987 0.7049 -0.6858 +53090TIP3 H170877 2.472 2.969 4.702 1.5661 1.7585 1.7892 +53090TIP3 H270878 2.338 3.015 4.648 1.6416 -1.2101 -1.2760 +53091TIP3 OH270879 0.813 9.233 21.157 -0.0499 -0.0456 -0.4216 +53091TIP3 H170880 0.776 9.317 21.182 -0.2882 0.0179 -0.9899 +53091TIP3 H270881 0.798 9.226 21.063 -1.1004 -1.2464 -0.1986 +53092TIP3 OH270882 6.810 2.791 21.009 0.8688 0.4881 -0.0759 +53092TIP3 H170883 6.723 2.752 21.019 0.3057 1.9283 1.1137 +53092TIP3 H270884 6.851 2.743 20.938 -0.5191 -0.9092 0.0338 +53093TIP3 OH270885 5.005 7.190 23.275 -0.0805 0.2506 -0.4320 +53093TIP3 H170886 5.000 7.265 23.334 1.3061 0.1114 -0.1191 +53093TIP3 H270887 4.968 7.117 23.326 1.2861 0.0876 0.3835 +53094TIP3 OH270888 5.644 3.872 23.184 1.0913 0.2278 0.4406 +53094TIP3 H170889 5.686 3.827 23.257 3.5440 2.0190 0.2474 +53094TIP3 H270890 5.566 3.912 23.222 -0.3087 -2.6860 0.9390 +53095TIP3 OH270891 2.149 1.637 0.890 0.2765 0.4020 0.3948 +53095TIP3 H170892 2.122 1.686 0.968 0.5085 -1.7043 1.8608 +53095TIP3 H270893 2.243 1.623 0.901 0.2372 -0.2591 -0.0705 +53096TIP3 OH270894 1.161 0.106 19.382 0.4669 0.2695 0.3194 +53096TIP3 H170895 1.092 0.040 19.386 -1.6103 2.3254 0.4748 +53096TIP3 H270896 1.117 0.184 19.347 3.0534 1.2913 -0.8856 +53097TIP3 OH270897 10.217 5.589 1.704 -0.7578 0.1491 0.3007 +53097TIP3 H170898 10.173 5.506 1.724 -1.4344 -0.1444 -2.0934 +53097TIP3 H270899 10.199 5.644 1.779 -0.4869 -1.7858 1.8778 +53098TIP3 OH270900 2.857 2.552 21.052 -0.5396 -0.1587 -0.0736 +53098TIP3 H170901 2.897 2.637 21.037 -1.8138 0.6577 0.9470 +53098TIP3 H270902 2.883 2.527 21.141 -2.1899 0.3786 0.6013 +53099TIP3 OH270903 3.087 9.490 21.471 -0.3179 0.2350 0.1406 +53099TIP3 H170904 3.179 9.517 21.467 -0.9264 2.3701 -1.2745 +53099TIP3 H270905 3.065 9.491 21.564 0.6059 1.5945 0.3642 +53100TIP3 OH270906 9.220 1.317 0.967 0.0297 -0.2711 0.0837 +53100TIP3 H170907 9.272 1.237 0.973 -0.3811 -0.5162 0.4170 +53100TIP3 H270908 9.246 1.357 0.884 -0.8431 -1.5063 -0.8257 +53101TIP3 OH270909 11.062 2.592 2.337 -0.0086 -0.6567 0.3580 +53101TIP3 H170910 11.150 2.628 2.329 0.2977 -1.7149 -2.0182 +53101TIP3 H270911 11.005 2.655 2.292 -0.1273 -0.9897 0.0323 +53102TIP3 OH270912 9.830 8.887 20.650 -0.2014 -0.0845 -0.1980 +53102TIP3 H170913 9.760 8.950 20.633 -1.1121 -0.7748 0.9028 +53102TIP3 H270914 9.849 8.849 20.564 -1.9515 -0.6739 -0.3721 +53103TIP3 OH270915 2.391 8.575 0.033 -0.4482 -0.7493 -0.0781 +53103TIP3 H170916 2.361 8.663 0.056 0.0324 -0.9085 1.2112 +53103TIP3 H270917 2.345 8.518 0.094 0.5521 -1.2270 0.2341 +53104TIP3 OH270918 1.901 10.482 23.001 0.6687 -0.0356 0.3884 +53104TIP3 H170919 1.943 10.552 23.052 -1.0129 0.3385 1.3526 +53104TIP3 H270920 1.884 10.522 22.916 -0.6282 0.9173 1.0551 +53105TIP3 OH270921 0.462 5.687 22.557 -0.0309 0.3460 -0.3260 +53105TIP3 H170922 0.482 5.758 22.617 -0.4149 1.6993 -1.7341 +53105TIP3 H270923 0.507 5.710 22.476 -0.3967 -0.8724 -0.9073 +53106TIP3 OH270924 10.221 3.915 3.250 -0.3671 -0.2090 0.5594 +53106TIP3 H170925 10.190 3.914 3.340 -3.1762 -1.3451 -0.3033 +53106TIP3 H270926 10.142 3.925 3.197 1.0932 -0.3358 -1.8205 +53107TIP3 OH270927 3.929 7.017 1.061 -0.0413 0.1107 0.6422 +53107TIP3 H170928 3.912 6.930 1.096 1.7862 -0.6681 -0.2733 +53107TIP3 H270929 3.851 7.039 1.011 -0.1520 -1.4342 0.0965 +53108TIP3 OH270930 11.619 0.324 20.604 0.3876 0.4105 0.2426 +53108TIP3 H170931 11.575 0.409 20.595 -0.2393 0.0085 -0.7778 +53108TIP3 H270932 11.673 0.317 20.525 0.7560 0.0392 0.5257 +53109TIP3 OH270933 5.352 9.534 20.281 -0.1664 -0.1606 0.2621 +53109TIP3 H170934 5.332 9.551 20.189 1.7213 -0.9077 -0.3397 +53109TIP3 H270935 5.309 9.451 20.300 1.4572 -1.3002 -0.7452 +53110TIP3 OH270936 4.750 4.331 1.302 0.1992 -0.5015 -0.2366 +53110TIP3 H170937 4.746 4.353 1.209 2.2396 2.0075 0.1546 +53110TIP3 H270938 4.842 4.312 1.318 -0.1742 -1.1826 1.2505 +53111TIP3 OH270939 6.713 6.198 20.096 -0.2253 0.4263 0.2223 +53111TIP3 H170940 6.778 6.206 20.166 0.0113 -1.6229 0.2956 +53111TIP3 H270941 6.638 6.157 20.137 0.4026 -2.0482 -0.9385 +53112TIP3 OH270942 6.940 11.585 0.922 0.0592 -0.0935 -0.9746 +53112TIP3 H170943 6.886 11.511 0.896 1.4066 -1.3791 -0.2355 +53112TIP3 H270944 7.029 11.561 0.895 1.1215 -0.3720 2.3476 +53113TIP3 OH270945 9.709 1.649 21.282 0.1242 -0.6198 -0.4447 +53113TIP3 H170946 9.739 1.735 21.250 0.0658 -0.4152 0.0475 +53113TIP3 H270947 9.789 1.599 21.295 0.1040 -1.6152 -3.3500 +53114TIP3 OH270948 10.523 9.144 1.088 0.2864 0.4765 -0.4732 +53114TIP3 H170949 10.610 9.146 1.049 0.9554 -0.7747 0.8407 +53114TIP3 H270950 10.469 9.097 1.025 0.8518 0.2333 -0.7789 +53115TIP3 OH270951 8.088 7.266 22.189 0.1227 -0.2144 0.0612 +53115TIP3 H170952 8.029 7.252 22.262 1.6935 -0.0420 1.4339 +53115TIP3 H270953 8.033 7.258 22.111 -1.8834 0.9538 1.2711 +53116TIP3 OH270954 9.724 2.270 1.871 -0.7502 0.1214 0.1584 +53116TIP3 H170955 9.808 2.258 1.827 0.2247 1.4005 1.5336 +53116TIP3 H270956 9.667 2.205 1.832 0.4144 0.2737 -1.9759 +53117TIP3 OH270957 3.103 8.464 20.218 -0.1304 -0.5855 -0.2023 +53117TIP3 H170958 3.081 8.494 20.306 0.6910 1.0243 -0.4976 +53117TIP3 H270959 3.156 8.386 20.232 -0.3019 -0.5544 0.7139 +53118TIP3 OH270960 0.309 6.004 1.412 0.3723 0.0242 0.1424 +53118TIP3 H170961 0.324 5.927 1.357 0.9192 1.1081 -1.3049 +53118TIP3 H270962 0.314 5.971 1.501 1.1051 -1.5278 -0.4337 +53119TIP3 OH270963 8.391 6.222 23.424 -0.3517 -0.3203 -0.2012 +53119TIP3 H170964 8.311 6.202 23.375 -0.7804 -1.2219 0.8461 +53119TIP3 H270965 8.361 6.246 23.511 0.5249 -0.7999 0.2423 +53120TIP3 OH270966 7.088 9.769 19.651 -0.5936 -0.1551 -0.4920 +53120TIP3 H170967 7.152 9.838 19.633 0.4283 -0.9952 -0.2416 +53120TIP3 H270968 7.004 9.806 19.625 -0.0904 1.2134 -0.2622 +53121TIP3 OH270969 3.945 9.509 2.417 -0.4468 0.4575 0.0777 +53121TIP3 H170970 3.896 9.465 2.349 -0.3573 1.7416 -0.8615 +53121TIP3 H270971 3.879 9.555 2.469 -0.4865 -0.2705 0.6953 +53122TIP3 OH270972 0.033 0.103 2.300 -0.1157 -0.5999 -0.0712 +53122TIP3 H170973 0.071 0.088 2.387 1.6016 0.5316 -0.5808 +53122TIP3 H270974 0.105 0.089 2.239 -1.1500 -0.7938 -1.2928 +53123TIP3 OH270975 10.631 1.461 22.834 0.2512 0.0580 0.0171 +53123TIP3 H170976 10.637 1.491 22.924 3.6690 1.5013 -0.5388 +53123TIP3 H270977 10.615 1.541 22.783 -2.5884 -0.8478 -0.7085 +53124TIP3 OH270978 6.766 11.247 1.929 -0.0077 -0.5368 0.2386 +53124TIP3 H170979 6.777 11.222 2.020 -2.8351 0.0811 0.8418 +53124TIP3 H270980 6.704 11.184 1.893 3.8542 -3.2510 -2.5519 +53125TIP3 OH270981 0.705 7.509 21.581 0.5233 0.6695 0.0305 +53125TIP3 H170982 0.615 7.539 21.594 0.9097 1.8640 0.0303 +53125TIP3 H270983 0.731 7.547 21.498 0.9745 0.1853 -0.0500 +53126TIP3 OH270984 10.401 3.223 0.354 0.5218 0.0334 0.0346 +53126TIP3 H170985 10.436 3.156 0.413 -1.3939 -0.8767 0.2102 +53126TIP3 H270986 10.411 3.306 0.403 2.0138 -0.2431 0.2218 +53127TIP3 OH270987 3.205 2.947 1.216 0.0227 0.6200 0.6249 +53127TIP3 H170988 3.143 2.946 1.144 -0.9761 2.6600 1.3927 +53127TIP3 H270989 3.288 2.918 1.177 -0.7622 0.5212 -1.0346 +53128TIP3 OH270990 9.582 5.743 0.138 0.4069 -0.2382 0.0043 +53128TIP3 H170991 9.554 5.655 0.116 -0.7394 0.2348 -0.4584 +53128TIP3 H270992 9.524 5.770 0.209 0.6740 0.1933 0.0666 +53129TIP3 OH270993 3.092 6.595 1.625 -0.8478 -0.0511 -0.0002 +53129TIP3 H170994 3.033 6.618 1.554 -0.3225 -0.3900 -0.5496 +53129TIP3 H270995 3.180 6.607 1.589 -0.5495 -1.8258 0.0457 +53130TIP3 OH270996 1.148 0.088 18.974 0.4000 -0.2412 0.4896 +53130TIP3 H170997 1.152 -0.001 19.009 -1.2038 -1.2439 -1.6683 +53130TIP3 H270998 1.061 0.120 19.000 0.2988 0.0361 -0.1754 +53131TIP3 OH270999 5.349 10.590 1.258 -0.5460 -0.5216 -0.2621 +53131TIP3 H171000 5.342 10.622 1.348 -1.0007 -1.7935 0.1841 +53131TIP3 H271001 5.435 10.549 1.253 -0.4788 -0.3624 -0.4463 +53132TIP3 OH271002 5.806 11.604 20.881 0.2122 -0.1188 -0.3145 +53132TIP3 H171003 5.790 11.516 20.847 -0.8296 0.5257 -1.6111 +53132TIP3 H271004 5.898 11.604 20.908 1.1307 -0.7109 -3.1552 +53133TIP3 OH271005 6.688 1.961 3.244 0.1714 0.5650 0.2135 +53133TIP3 H171006 6.781 1.984 3.249 0.3045 0.0778 0.0275 +53133TIP3 H271007 6.683 1.897 3.173 -0.2653 0.3639 0.4225 +53134TIP3 OH271008 0.514 4.643 3.636 -0.2640 0.1360 -0.0468 +53134TIP3 H171009 0.554 4.716 3.683 -1.8993 0.4970 0.8486 +53134TIP3 H271010 0.425 4.637 3.671 -0.5352 -1.5755 -0.9043 +53135TIP3 OH271011 11.666 9.592 22.182 -0.1994 0.0986 -0.5045 +53135TIP3 H171012 11.725 9.659 22.216 -0.1578 -0.2246 0.0779 +53135TIP3 H271013 11.592 9.641 22.147 -1.1520 0.4215 1.7701 +53136TIP3 OH271014 10.801 9.277 2.434 -0.5749 -0.6073 -0.1938 +53136TIP3 H171015 10.842 9.353 2.476 2.1844 -1.7640 -0.5956 +53136TIP3 H271016 10.813 9.293 2.340 -0.7081 -1.1430 -0.2997 +53137TIP3 OH271017 0.222 4.543 23.162 0.3123 -0.1829 0.0459 +53137TIP3 H171018 0.139 4.514 23.197 0.0360 -1.2652 -1.3949 +53137TIP3 H271019 0.256 4.468 23.114 0.7229 1.1146 -1.8269 +53138TIP3 OH271020 11.396 1.581 1.941 -0.0010 0.5359 0.6715 +53138TIP3 H171021 11.416 1.623 1.857 0.6904 -0.6862 0.2080 +53138TIP3 H271022 11.389 1.488 1.921 1.7130 0.0084 2.2106 +53139TIP3 OH271023 5.807 0.162 21.054 0.1714 -0.2617 -0.6312 +53139TIP3 H171024 5.736 0.098 21.067 -0.1287 0.3705 1.1099 +53139TIP3 H271025 5.886 0.108 21.046 -0.1741 -0.9013 0.0694 +53140TIP3 OH271026 0.247 8.768 -0.001 -0.5789 0.0064 0.7177 +53140TIP3 H171027 0.205 8.845 -0.039 -1.8704 -0.4235 1.2037 +53140TIP3 H271028 0.228 8.774 0.093 1.6274 0.4843 1.2001 +53141TIP3 OH271029 6.263 5.904 3.734 0.1796 0.0355 -0.0088 +53141TIP3 H171030 6.214 5.935 3.811 0.1469 0.9259 -0.3751 +53141TIP3 H271031 6.286 5.984 3.687 -1.9428 -0.5622 -2.2590 +53142TIP3 OH271032 6.477 10.157 20.967 -0.4632 -0.4805 0.1068 +53142TIP3 H171033 6.495 10.093 20.898 -0.4852 -0.1986 -0.1608 +53142TIP3 H271034 6.402 10.121 21.014 -0.3450 -0.7547 0.0866 +53143TIP3 OH271035 7.823 6.950 4.111 -0.0450 0.9117 -0.2767 +53143TIP3 H171036 7.740 6.913 4.080 -0.8460 1.6174 0.9385 +53143TIP3 H271037 7.798 7.006 4.185 1.5314 1.0539 0.1811 +53144TIP3 OH271038 0.227 1.158 3.215 -0.0377 -0.0802 -0.0935 +53144TIP3 H171039 0.222 1.130 3.306 0.0346 -0.0158 -0.0694 +53144TIP3 H271040 0.206 1.080 3.164 -0.9736 0.1055 -0.0030 +53145TIP3 OH271041 0.470 11.233 21.458 -0.2873 -0.2589 -0.5408 +53145TIP3 H171042 0.523 11.313 21.459 0.6073 -0.8306 -1.4071 +53145TIP3 H271043 0.477 11.199 21.547 -1.3790 1.0511 0.0955 +53146TIP3 OH271044 9.779 2.178 1.267 0.4364 -0.4143 -0.4040 +53146TIP3 H171045 9.817 2.233 1.335 0.2596 -0.4224 -0.2950 +53146TIP3 H271046 9.767 2.236 1.192 1.5914 -0.6456 -0.7892 +53147TIP3 OH271047 1.180 4.520 21.567 0.7015 0.2483 -0.2789 +53147TIP3 H171048 1.212 4.432 21.585 1.6386 0.8917 1.4335 +53147TIP3 H271049 1.224 4.575 21.632 -1.4063 1.6869 0.0262 +53148TIP3 OH271050 6.427 7.970 3.904 0.5670 -0.2536 -0.2726 +53148TIP3 H171051 6.504 7.984 3.958 1.7819 -1.7952 -1.5285 +53148TIP3 H271052 6.428 7.877 3.883 -1.7840 -0.3645 -0.1382 +53149TIP3 OH271053 10.271 9.780 0.604 -0.3343 0.9762 0.0939 +53149TIP3 H171054 10.214 9.717 0.649 1.1128 1.3965 2.7598 +53149TIP3 H271055 10.356 9.737 0.600 -0.3960 0.9799 -2.3995 +53150TIP3 OH271056 10.076 10.309 20.571 0.0480 0.2216 0.7181 +53150TIP3 H171057 10.065 10.393 20.527 1.2855 1.1667 2.1147 +53150TIP3 H271058 10.168 10.307 20.597 -0.3920 -0.7283 2.3396 +53151TIP3 OH271059 10.721 10.808 2.174 -0.3778 -0.2384 0.4478 +53151TIP3 H171060 10.660 10.821 2.101 -0.9231 1.0197 1.0936 +53151TIP3 H271061 10.715 10.889 2.225 4.0248 1.2932 -1.0401 +53152TIP3 OH271062 4.100 7.143 4.668 -0.2728 0.1003 -0.2561 +53152TIP3 H171063 4.114 7.095 4.749 -1.3136 0.5302 0.1950 +53152TIP3 H271064 4.017 7.110 4.634 0.2702 -0.2483 -1.2786 +53153TIP3 OH271065 2.923 5.517 20.512 -0.3917 -0.0900 -0.3881 +53153TIP3 H171066 3.015 5.543 20.509 -0.4901 0.1832 -1.9378 +53153TIP3 H271067 2.881 5.569 20.444 -1.4780 -1.0150 -0.4581 +53154TIP3 OH271068 2.218 6.115 19.397 0.2897 0.7329 -0.3719 +53154TIP3 H171069 2.131 6.139 19.428 0.1967 1.4104 -1.1392 +53154TIP3 H271070 2.271 6.195 19.411 0.3566 0.8968 -1.5135 +53155TIP3 OH271071 11.186 0.317 3.890 -0.6336 -0.3093 -0.0706 +53155TIP3 H171072 11.257 0.354 3.942 -1.9337 0.3642 1.2999 +53155TIP3 H271073 11.134 0.267 3.953 -2.9903 1.5998 -0.3688 +53156TIP3 OH271074 7.346 9.374 3.277 0.1115 -0.6634 -0.4489 +53156TIP3 H171075 7.339 9.441 3.345 -1.5719 -1.0731 -0.1564 +53156TIP3 H271076 7.282 9.400 3.211 0.3625 -1.2804 -0.9456 +53157TIP3 OH271077 7.637 4.178 21.938 0.1593 0.3243 -0.1402 +53157TIP3 H171078 7.616 4.085 21.950 -1.1173 0.4614 -1.0300 +53157TIP3 H271079 7.697 4.179 21.864 2.2015 0.0528 1.4260 +53158TIP3 OH271080 11.218 9.857 2.775 -0.1308 0.4134 -0.5510 +53158TIP3 H171081 11.144 9.836 2.718 -1.2933 -0.1318 1.0848 +53158TIP3 H271082 11.203 9.948 2.800 -1.0112 -0.0835 0.8185 +53159TIP3 OH271083 4.532 8.591 22.405 0.0318 -0.0880 -0.3978 +53159TIP3 H171084 4.587 8.531 22.455 -0.2762 -0.5787 -0.6283 +53159TIP3 H271085 4.576 8.675 22.409 0.7901 -0.4710 -0.5726 +53160TIP3 OH271086 10.032 4.327 22.593 0.1775 -0.4262 -0.4399 +53160TIP3 H171087 10.039 4.338 22.688 -0.1163 -1.0399 -0.3411 +53160TIP3 H271088 10.077 4.244 22.575 -0.8105 -0.9363 -0.6677 +53161TIP3 OH271089 4.637 8.666 2.400 0.4917 -0.0845 0.1336 +53161TIP3 H171090 4.577 8.591 2.391 0.5680 -0.1972 0.5376 +53161TIP3 H271091 4.611 8.707 2.482 1.0969 -0.2512 0.4149 +53162TIP3 OH271092 1.752 7.012 1.164 0.4995 0.3902 -0.3002 +53162TIP3 H171093 1.740 7.053 1.078 -0.0137 0.1476 -0.3508 +53162TIP3 H271094 1.690 7.058 1.221 0.3554 0.0998 -0.2196 +53163TIP3 OH271095 6.688 0.643 2.878 -0.0387 -0.5188 -0.5291 +53163TIP3 H171096 6.729 0.694 2.948 -1.5617 1.4452 -0.9877 +53163TIP3 H271097 6.646 0.570 2.923 0.3764 -0.1940 0.4150 +53164TIP3 OH271098 6.881 0.429 23.044 -0.1619 0.2212 -0.0689 +53164TIP3 H171099 6.977 0.434 23.041 -0.0753 -1.1344 -0.5364 +53164TIP3 H271100 6.857 0.385 22.962 -1.2034 0.7375 -0.0549 +53165TIP3 OH271101 8.921 9.581 21.564 0.0429 0.3049 0.0258 +53165TIP3 H171102 8.902 9.656 21.507 -0.0835 0.3782 0.1651 +53165TIP3 H271103 9.016 9.585 21.578 0.0848 0.2465 -0.2368 +53166TIP3 OH271104 1.114 1.698 21.074 0.1690 0.3211 0.1888 +53166TIP3 H171105 1.209 1.687 21.080 0.4064 0.4171 -2.2378 +53166TIP3 H271106 1.096 1.700 20.980 -2.4804 -1.7003 0.5350 +53167TIP3 OH271107 9.252 4.216 21.167 0.0335 -0.5820 0.0577 +53167TIP3 H171108 9.233 4.307 21.191 -0.3993 -0.1919 -1.6288 +53167TIP3 H271109 9.250 4.169 21.250 -0.3539 0.8413 0.9004 +53168TIP3 OH271110 8.965 2.975 3.094 -0.2556 0.4540 0.8258 +53168TIP3 H171111 8.908 3.040 3.135 -0.6942 0.8077 -0.3024 +53168TIP3 H271112 9.053 2.997 3.125 -0.3524 1.7936 0.2293 +53169TIP3 OH271113 4.913 5.093 20.522 -0.6025 0.2880 -0.3137 +53169TIP3 H171114 5.001 5.102 20.560 -0.1107 0.5930 -1.4762 +53169TIP3 H271115 4.888 5.182 20.498 -0.2759 -0.0326 -1.9883 +53170TIP3 OH271116 8.087 10.699 0.301 0.0686 0.4504 0.1457 +53170TIP3 H171117 8.045 10.655 0.375 -0.4610 0.3144 -0.2298 +53170TIP3 H271118 8.181 10.690 0.317 -0.0247 1.4063 1.3902 +53171TIP3 OH271119 11.283 7.453 20.352 -0.3618 -0.6800 0.2726 +53171TIP3 H171120 11.237 7.537 20.359 3.4898 1.6402 0.8048 +53171TIP3 H271121 11.297 7.442 20.258 0.2896 0.0447 0.2709 +53172TIP3 OH271122 0.645 2.086 0.660 0.1551 -0.4734 -0.1971 +53172TIP3 H171123 0.741 2.086 0.651 0.3256 1.6523 1.0251 +53172TIP3 H271124 0.630 2.092 0.754 -1.2171 -1.5457 -0.3269 +53173TIP3 OH271125 5.197 4.409 3.410 -0.4765 -0.4862 0.3523 +53173TIP3 H171126 5.162 4.406 3.320 -2.0366 0.2332 0.8945 +53173TIP3 H271127 5.151 4.482 3.451 0.5497 -0.5178 1.6167 +53174TIP3 OH271128 9.900 8.010 23.442 0.2456 -0.2892 0.1494 +53174TIP3 H171129 9.829 7.988 23.502 0.3650 -0.4754 0.2221 +53174TIP3 H271130 9.929 7.925 23.408 0.2825 -0.1963 -0.0531 +53175TIP3 OH271131 3.393 3.026 1.420 0.5247 0.5850 0.3822 +53175TIP3 H171132 3.303 3.018 1.389 -0.6168 -1.0759 3.6223 +53175TIP3 H271133 3.424 3.108 1.382 -1.5363 0.1734 -2.5869 +53176TIP3 OH271134 5.857 4.462 23.394 0.0828 0.0148 -0.2941 +53176TIP3 H171135 5.818 4.383 23.356 -0.7390 0.5242 -0.5291 +53176TIP3 H271136 5.913 4.429 23.465 -0.3136 -0.7680 -0.3301 +53177TIP3 OH271137 7.725 5.849 20.461 -0.0778 0.1518 0.1067 +53177TIP3 H171138 7.762 5.870 20.547 0.1734 -1.2302 0.3612 +53177TIP3 H271139 7.730 5.931 20.412 0.3173 0.8109 1.2170 +53178TIP3 OH271140 3.082 6.290 21.507 -0.1020 -0.5192 0.3868 +53178TIP3 H171141 3.148 6.358 21.520 -0.1909 -0.5317 0.9482 +53178TIP3 H271142 3.081 6.275 21.413 1.6905 -1.5397 0.4997 +53179TIP3 OH271143 5.029 9.581 21.618 -0.0796 0.2363 0.1281 +53179TIP3 H171144 5.012 9.584 21.712 1.8452 1.3601 0.4822 +53179TIP3 H271145 5.058 9.669 21.596 1.3386 -0.5088 -1.1334 +53180TIP3 OH271146 4.192 8.596 23.122 -0.3487 -0.1013 0.1319 +53180TIP3 H171147 4.180 8.563 23.032 -0.2922 -1.3196 0.5570 +53180TIP3 H271148 4.103 8.609 23.155 -0.3713 -0.0055 0.0347 +53181TIP3 OH271149 0.652 0.153 0.239 -0.0696 0.1850 -0.3434 +53181TIP3 H171150 0.604 0.128 0.160 -1.7244 -1.7010 1.1416 +53181TIP3 H271151 0.622 0.242 0.258 -0.8529 0.0719 -0.9832 +53182TIP3 OH271152 1.551 7.859 20.061 0.6970 -0.1264 0.1378 +53182TIP3 H171153 1.631 7.872 20.112 -0.0125 -0.8614 1.5145 +53182TIP3 H271154 1.580 7.811 19.984 1.3859 -1.9824 1.4662 +53183TIP3 OH271155 2.736 11.452 22.490 -0.3720 0.0325 -0.0182 +53183TIP3 H171156 2.769 11.541 22.499 -2.0878 0.5054 2.4662 +53183TIP3 H271157 2.757 11.410 22.573 1.1936 -2.2488 -1.4327 +53184TIP3 OH271158 7.608 2.149 21.880 -0.0313 0.5615 0.5616 +53184TIP3 H171159 7.647 2.200 21.809 1.4398 -0.8760 0.2773 +53184TIP3 H271160 7.651 2.180 21.959 0.1321 0.4595 0.5133 +53185TIP3 OH271161 2.960 4.770 1.739 0.1781 0.2076 -0.2283 +53185TIP3 H171162 2.894 4.745 1.803 -1.0425 1.4820 -0.9265 +53185TIP3 H271163 3.017 4.693 1.732 -1.0411 -0.8236 0.6281 +53186TIP3 OH271164 5.213 4.141 21.742 -0.4422 0.2805 -0.6288 +53186TIP3 H171165 5.254 4.173 21.822 -0.1818 -1.6301 0.0543 +53186TIP3 H271166 5.132 4.191 21.735 -0.9910 -0.2102 1.4302 +53187TIP3 OH271167 11.333 3.878 21.019 -0.0709 -0.0140 -0.5189 +53187TIP3 H171168 11.323 3.954 20.962 2.8342 1.0385 0.1945 +53187TIP3 H271169 11.426 3.854 21.011 -0.1455 -1.4204 1.7965 +53188TIP3 OH271170 9.037 1.915 23.309 -0.0385 0.3590 -0.0093 +53188TIP3 H171171 9.020 1.837 23.363 2.8035 0.2925 0.9624 +53188TIP3 H271172 9.081 1.881 23.231 -0.1568 0.8651 -0.2995 +53189TIP3 OH271173 2.203 3.634 1.544 -0.4688 0.3837 0.1042 +53189TIP3 H171174 2.293 3.664 1.559 -0.1270 -0.5073 -0.0494 +53189TIP3 H271175 2.179 3.672 1.459 0.6453 -1.2359 -1.0012 +53190TIP3 OH271176 9.764 5.381 3.048 -0.3791 0.2260 0.1268 +53190TIP3 H171177 9.856 5.401 3.065 0.4993 -0.9220 -2.7012 +53190TIP3 H271178 9.751 5.292 3.081 -0.4248 0.3083 0.3332 +53191TIP3 OH271179 8.246 3.713 3.574 0.3175 0.1119 0.3723 +53191TIP3 H171180 8.273 3.790 3.625 0.1866 1.2933 -1.2784 +53191TIP3 H271181 8.313 3.703 3.507 -0.4528 -0.2912 -0.3647 +53192TIP3 OH271182 5.886 6.840 0.243 0.8947 -0.1030 -0.1288 +53192TIP3 H171183 5.966 6.866 0.289 -0.4831 -0.4084 2.7168 +53192TIP3 H271184 5.862 6.916 0.191 2.1893 0.5677 0.2203 +53193TIP3 OH271185 6.501 9.843 1.799 0.2668 -0.0671 -0.0433 +53193TIP3 H171186 6.461 9.762 1.767 -0.8429 0.5106 -0.1802 +53193TIP3 H271187 6.513 9.897 1.720 2.7403 -0.7757 -0.2350 +53194TIP3 OH271188 1.022 10.466 3.353 -0.0759 -0.4183 -0.7372 +53194TIP3 H171189 0.951 10.503 3.407 1.2471 -1.5608 2.0000 +53194TIP3 H271190 1.060 10.542 3.308 -1.3907 0.5936 -0.2140 +53195TIP3 OH271191 8.644 6.943 1.553 0.5341 -0.6881 0.4923 +53195TIP3 H171192 8.671 6.969 1.641 0.7202 -0.7469 0.4532 +53195TIP3 H271193 8.584 7.012 1.525 0.7738 -0.4696 0.5144 +53196TIP3 OH271194 8.439 7.564 4.352 -0.7477 -0.6178 -0.0029 +53196TIP3 H171195 8.461 7.600 4.438 -1.1344 -1.5802 0.5149 +53196TIP3 H271196 8.384 7.631 4.311 0.8942 0.6435 -0.2552 +53197TIP3 OH271197 9.244 10.036 23.566 0.0538 -0.1860 0.3103 +53197TIP3 H171198 9.297 10.092 23.509 -0.6465 0.5496 0.3619 +53197TIP3 H271199 9.165 10.017 23.514 0.1311 -0.8635 0.4227 +53198TIP3 OH271200 9.386 2.188 1.273 1.0130 0.1156 0.0941 +53198TIP3 H171201 9.403 2.274 1.234 0.2373 0.2368 0.0138 +53198TIP3 H271202 9.297 2.195 1.308 0.7078 -0.8570 -0.4630 +53199TIP3 OH271203 3.724 10.759 22.786 0.1343 -0.1209 -0.1345 +53199TIP3 H171204 3.747 10.679 22.834 1.7755 0.3227 -0.1295 +53199TIP3 H271205 3.693 10.820 22.853 -0.8895 -0.6480 -0.1083 +53200TIP3 OH271206 1.501 1.345 2.410 0.0919 0.6287 -0.6154 +53200TIP3 H171207 1.550 1.386 2.482 0.9083 1.3821 -1.5576 +53200TIP3 H271208 1.522 1.399 2.333 0.7873 -1.2299 -1.8185 +53201TIP3 OH271209 8.808 7.111 19.970 0.0500 -0.3540 -0.0681 +53201TIP3 H171210 8.743 7.171 19.934 -0.4829 -2.0188 -2.0396 +53201TIP3 H271211 8.881 7.168 19.995 -1.4107 1.3533 0.5613 +53202TIP3 OH271212 4.721 0.234 3.047 0.3198 -0.0161 -0.6540 +53202TIP3 H171213 4.734 0.167 3.115 0.1527 1.5206 0.9536 +53202TIP3 H271214 4.627 0.249 3.045 0.3060 -0.1495 -1.3629 +53203TIP3 OH271215 2.421 8.303 3.201 -0.0522 0.7461 -0.2984 +53203TIP3 H171216 2.395 8.265 3.117 -0.8541 2.0442 -0.6599 +53203TIP3 H271217 2.480 8.238 3.238 1.8707 0.9617 -2.7062 +53204TIP3 OH271218 6.740 7.390 20.697 -0.3418 -0.2596 0.2378 +53204TIP3 H171219 6.817 7.376 20.642 -1.3317 -0.3692 -1.1797 +53204TIP3 H271220 6.775 7.404 20.784 1.1852 -2.9378 0.1614 +53205TIP3 OH271221 11.582 6.112 21.033 -0.2264 0.1790 0.0010 +53205TIP3 H171222 11.536 6.180 20.984 0.1863 -0.3515 -1.1524 +53205TIP3 H271223 11.537 6.108 21.117 -0.2515 1.8920 0.1004 +53206TIP3 OH271224 5.871 2.886 1.901 -0.1135 -0.0713 -0.0227 +53206TIP3 H171225 5.926 2.914 1.974 0.9237 -2.3578 0.1567 +53206TIP3 H271226 5.898 2.940 1.827 1.9522 -0.7161 0.2218 +53207TIP3 OH271227 9.403 6.230 22.596 -0.1323 -1.0926 -0.1585 +53207TIP3 H171228 9.382 6.318 22.628 -1.7707 -2.3654 2.6465 +53207TIP3 H271229 9.339 6.214 22.527 -0.6336 -0.5181 0.1557 +53208TIP3 OH271230 6.401 0.760 20.168 -0.0187 -0.2931 0.0680 +53208TIP3 H171231 6.328 0.699 20.167 -1.7689 1.6746 -0.4784 +53208TIP3 H271232 6.381 0.823 20.098 2.9804 -0.5042 -1.1297 +53209TIP3 OH271233 9.856 9.656 21.408 0.7394 -0.5844 -0.7263 +53209TIP3 H171234 9.778 9.703 21.437 -0.3989 -1.9454 -1.5027 +53209TIP3 H271235 9.876 9.596 21.480 0.1583 -1.3035 -1.1599 +53210TIP3 OH271236 6.681 9.577 22.647 -0.2143 -0.4041 0.6764 +53210TIP3 H171237 6.676 9.644 22.716 -2.2590 -0.6755 0.8509 +53210TIP3 H271238 6.631 9.503 22.682 -1.3837 -0.5193 -1.1074 +53211TIP3 OH271239 10.571 7.120 3.458 -0.8600 -0.1319 0.4356 +53211TIP3 H171240 10.488 7.095 3.498 -0.0861 -0.5649 1.8406 +53211TIP3 H271241 10.578 7.063 3.381 -1.5634 -0.5338 0.6538 +53212TIP3 OH271242 10.115 5.367 0.167 0.4592 0.6318 0.6816 +53212TIP3 H171243 10.120 5.288 0.113 -0.5423 1.0411 -0.0405 +53212TIP3 H271244 10.176 5.428 0.127 -0.2807 0.9334 -0.0124 +53213TIP3 OH271245 7.679 9.985 1.745 0.6439 -0.1566 -0.1366 +53213TIP3 H171246 7.631 9.955 1.668 -1.6933 1.5641 0.5575 +53213TIP3 H271247 7.770 9.988 1.717 0.1569 -1.8155 -2.0816 +53214TIP3 OH271248 10.662 4.220 19.629 0.2565 0.5790 0.2478 +53214TIP3 H171249 10.589 4.280 19.647 0.1366 0.0445 1.7327 +53214TIP3 H271250 10.680 4.232 19.536 -1.3889 1.1080 -0.0540 +53215TIP3 OH271251 10.632 5.761 1.122 -0.2689 -0.3911 0.5064 +53215TIP3 H171252 10.725 5.761 1.101 0.1013 1.2828 1.9026 +53215TIP3 H271253 10.605 5.853 1.112 -2.0173 -0.9818 -0.7542 +53216TIP3 OH271254 1.555 3.464 1.623 -0.2936 -0.1460 -0.0618 +53216TIP3 H171255 1.597 3.508 1.697 0.1315 1.9757 -1.4506 +53216TIP3 H271256 1.625 3.451 1.559 -0.2134 -3.8042 0.5762 +53217TIP3 OH271257 3.390 5.448 1.723 0.6092 0.1679 0.4832 +53217TIP3 H171258 3.427 5.360 1.731 -0.8503 -0.3751 1.5759 +53217TIP3 H271259 3.388 5.482 1.812 -1.1688 0.3024 0.4199 +53218TIP3 OH271260 3.352 7.753 20.627 -0.1147 -0.5462 -0.0148 +53218TIP3 H171261 3.295 7.773 20.701 0.4792 0.9894 0.0632 +53218TIP3 H271262 3.292 7.722 20.559 -0.9268 0.0782 0.3964 +53219TIP3 OH271263 10.937 6.584 2.564 0.0439 0.6149 -0.5633 +53219TIP3 H171264 10.843 6.575 2.551 0.1210 0.1840 -0.8504 +53219TIP3 H271265 10.948 6.593 2.659 -0.2958 0.8386 -0.5423 +53220TIP3 OH271266 5.729 3.101 2.719 0.0323 0.1347 -0.6101 +53220TIP3 H171267 5.800 3.126 2.777 0.4678 0.1718 -1.1488 +53220TIP3 H271268 5.682 3.183 2.701 -1.2723 -0.1622 1.1886 +53221TIP3 OH271269 1.123 1.046 1.051 -0.2227 -0.5404 0.2016 +53221TIP3 H171270 1.088 1.025 1.138 -1.8103 -0.9764 -0.5017 +53221TIP3 H271271 1.051 1.092 1.007 0.7727 0.2178 -0.6874 +53222TIP3 OH271272 10.195 10.937 23.277 0.0470 -0.5254 0.5752 +53222TIP3 H171273 10.202 10.869 23.209 0.9532 -0.0240 0.1529 +53222TIP3 H271274 10.106 10.927 23.311 -0.0965 -1.4197 -0.0166 +53223TIP3 OH271275 6.866 10.954 22.303 0.2564 -0.2753 -0.0835 +53223TIP3 H171276 6.835 10.867 22.327 -2.0088 -0.0949 -2.0229 +53223TIP3 H271277 6.925 10.939 22.229 -0.6580 -0.1546 -0.8555 +53224TIP3 OH271278 6.169 6.816 1.824 -0.2154 0.1282 -0.9863 +53224TIP3 H171279 6.120 6.744 1.785 0.2922 -0.1081 -1.2043 +53224TIP3 H271280 6.214 6.777 1.899 -1.4410 0.6536 0.0651 +53225TIP3 OH271281 9.925 1.966 23.502 0.2301 0.4114 0.3598 +53225TIP3 H171282 9.862 1.940 23.435 -1.1535 1.3377 1.2368 +53225TIP3 H271283 9.985 2.026 23.458 -0.0626 0.2385 -0.2781 +53226TIP3 OH271284 10.528 0.051 19.659 -0.4158 0.3826 -0.0383 +53226TIP3 H171285 10.463 -0.014 19.688 -1.4889 1.3677 -0.1490 +53226TIP3 H271286 10.593 0.053 19.729 -0.8438 -0.1651 0.3888 +53227TIP3 OH271287 8.089 5.046 0.555 0.0002 0.2761 -0.2382 +53227TIP3 H171288 8.117 5.128 0.515 1.1080 0.1279 0.2052 +53227TIP3 H271289 8.131 5.045 0.641 0.0652 -0.7832 -0.2692 +53228TIP3 OH271290 2.411 4.455 0.682 -0.2605 -0.0982 -0.0453 +53228TIP3 H171291 2.347 4.519 0.714 -1.4263 -1.1587 -0.1916 +53228TIP3 H271292 2.376 4.370 0.707 -0.0179 -0.8495 -2.0244 +53229TIP3 OH271293 9.304 1.133 3.368 0.2841 -0.2934 0.0126 +53229TIP3 H171294 9.319 1.187 3.445 -1.3878 -0.0586 0.2125 +53229TIP3 H271295 9.343 1.048 3.390 -0.3167 -0.2858 1.2042 +53230TIP3 OH271296 5.888 9.937 3.462 0.3261 0.5213 -0.3627 +53230TIP3 H171297 5.962 9.995 3.443 -0.7447 2.0601 0.0167 +53230TIP3 H271298 5.898 9.916 3.555 -1.8942 4.1313 0.8738 +53231TIP3 OH271299 3.899 8.943 23.228 0.1995 -0.4677 0.3895 +53231TIP3 H171300 3.960 9.004 23.187 0.6239 -0.1463 1.4550 +53231TIP3 H271301 3.925 8.942 23.321 -1.0636 -0.7461 0.7587 +53232TIP3 OH271302 8.675 5.746 22.178 -0.1626 -0.0311 -0.2041 +53232TIP3 H171303 8.638 5.757 22.266 0.6794 0.9750 0.0334 +53232TIP3 H271304 8.612 5.787 22.120 -0.1696 0.3079 0.0439 +53233TIP3 OH271305 7.221 6.619 20.723 -0.3524 -0.4485 0.3523 +53233TIP3 H171306 7.140 6.611 20.673 -0.6461 2.1986 0.2623 +53233TIP3 H271307 7.231 6.713 20.738 2.1027 -0.7910 1.3826 +53234TIP3 OH271308 6.680 1.658 1.037 -0.0354 0.0699 0.1669 +53234TIP3 H171309 6.739 1.590 1.003 -1.5917 -1.4673 0.3825 +53234TIP3 H271310 6.676 1.723 0.967 1.2496 -0.2033 -0.1830 +53235TIP3 OH271311 3.613 10.577 23.440 0.3621 -0.1838 -0.0134 +53235TIP3 H171312 3.683 10.579 23.505 0.3119 -1.4944 0.0952 +53235TIP3 H271313 3.655 10.602 23.358 0.6314 0.5035 0.3246 +53236TIP3 OH271314 9.298 0.631 21.111 -0.1612 -0.3713 -0.4656 +53236TIP3 H171315 9.320 0.686 21.036 -0.4263 -1.3994 -1.3217 +53236TIP3 H271316 9.250 0.557 21.073 -0.3526 -0.8797 0.7277 +53237TIP3 OH271317 0.115 9.703 2.675 -0.1062 0.3241 -1.0574 +53237TIP3 H171318 0.198 9.737 2.642 -0.8056 1.7195 -1.4510 +53237TIP3 H271319 0.137 9.663 2.759 1.3908 -1.6634 -2.2976 +53238TIP3 OH271320 8.803 8.426 2.451 -0.2432 -0.1740 0.0166 +53238TIP3 H171321 8.768 8.406 2.364 1.9603 -0.5816 -0.8388 +53238TIP3 H271322 8.876 8.486 2.434 1.3852 -1.6524 1.3745 +53239TIP3 OH271323 5.946 11.593 15.145 0.0334 0.1420 -0.2801 +53239TIP3 H171324 5.886 11.663 15.175 0.1921 -0.1076 0.6501 +53239TIP3 H271325 5.914 11.571 15.058 -0.9880 0.3085 0.0300 +53240TIP3 OH271326 9.333 3.798 4.192 -0.2840 0.0090 -0.0508 +53240TIP3 H171327 9.299 3.710 4.203 0.2579 -0.3230 -0.9477 +53240TIP3 H271328 9.255 3.854 4.187 -0.6503 -0.5240 -0.3283 +53241TIP3 OH271329 3.310 3.392 3.115 -0.1884 -0.1351 0.4902 +53241TIP3 H171330 3.386 3.409 3.171 -0.4516 0.2853 0.7287 +53241TIP3 H271331 3.330 3.438 3.033 0.4601 -1.2365 0.0047 +53242TIP3 OH271332 7.041 11.338 1.875 -0.1280 -0.2900 0.3112 +53242TIP3 H171333 6.971 11.291 1.921 -0.3790 -0.1713 0.0574 +53242TIP3 H271334 6.999 11.417 1.842 0.3426 0.2076 0.8910 +53243TIP3 OH271335 5.222 9.159 22.857 -0.1327 -0.2614 0.6810 +53243TIP3 H171336 5.209 9.148 22.951 1.3327 -0.4938 0.8871 +53243TIP3 H271337 5.291 9.225 22.850 -1.6873 1.3423 -0.3049 +53244TIP3 OH271338 3.787 2.419 21.795 0.5023 0.3164 0.9621 +53244TIP3 H171339 3.743 2.407 21.710 -1.6757 2.1202 1.7137 +53244TIP3 H271340 3.869 2.370 21.787 0.8501 1.1863 -2.5142 +53245TIP3 OH271341 6.986 9.028 22.686 0.3961 -0.4781 0.2582 +53245TIP3 H171342 7.000 9.032 22.780 0.9271 0.3121 0.1513 +53245TIP3 H271343 6.894 9.052 22.674 0.6548 0.7187 0.4957 +53246TIP3 OH271344 0.999 2.008 3.396 0.2523 0.0562 0.4701 +53246TIP3 H171345 0.920 1.955 3.409 0.7642 -0.7844 0.1609 +53246TIP3 H271346 0.975 2.094 3.430 -1.1262 0.0774 -0.4575 +53247TIP3 OH271347 5.583 4.992 21.424 -0.0126 0.7134 1.1435 +53247TIP3 H171348 5.621 4.937 21.492 -0.9905 0.0333 1.1611 +53247TIP3 H271349 5.536 5.060 21.472 -1.8950 -0.5698 1.2312 +53248TIP3 OH271350 5.353 3.760 2.545 0.2856 -0.0849 0.8861 +53248TIP3 H171351 5.377 3.756 2.453 2.8413 1.8225 1.3802 +53248TIP3 H271352 5.310 3.676 2.562 -0.7373 -0.2795 -2.1155 +53249TIP3 OH271353 10.567 4.699 2.369 -0.2569 -0.4592 -0.4788 +53249TIP3 H171354 10.634 4.735 2.311 0.2031 0.9728 0.8468 +53249TIP3 H271355 10.615 4.643 2.430 -0.3254 0.1383 0.1380 +53250TIP3 OH271356 6.007 4.068 20.757 0.0769 -0.3119 0.6444 +53250TIP3 H171357 6.070 4.139 20.741 -0.6753 0.6572 1.8547 +53250TIP3 H271358 6.031 4.001 20.693 0.4773 1.2399 -0.9134 +53251TIP3 OH271359 10.560 2.332 21.254 -0.0060 0.7460 -0.3748 +53251TIP3 H171360 10.545 2.405 21.195 0.4807 1.0522 -0.1274 +53251TIP3 H271361 10.489 2.337 21.318 -0.2791 0.6782 -0.6746 +53252TIP3 OH271362 4.781 6.322 2.988 -0.4596 0.3790 -0.4163 +53252TIP3 H171363 4.770 6.253 2.923 -0.3677 -0.4819 0.4672 +53252TIP3 H271364 4.693 6.355 3.003 -0.6680 -0.3371 -0.0088 +53253TIP3 OH271365 8.083 5.457 21.032 0.4632 0.0908 0.5832 +53253TIP3 H171366 8.048 5.474 21.119 0.0033 -2.2406 0.9332 +53253TIP3 H271367 8.178 5.457 21.043 0.3971 -0.5878 1.1817 +53254TIP3 OH271368 0.286 4.417 0.396 0.5835 -0.1497 -0.5231 +53254TIP3 H171369 0.345 4.372 0.335 1.2420 1.1246 -0.8671 +53254TIP3 H271370 0.344 4.469 0.452 -0.1498 0.5064 -0.3413 +53255TIP3 OH271371 6.822 4.783 1.385 -0.1191 0.7022 0.2480 +53255TIP3 H171372 6.822 4.784 1.481 1.4061 -2.0805 0.3973 +53255TIP3 H271373 6.742 4.734 1.362 -0.6998 1.7184 0.0393 +53256TIP3 OH271374 2.718 0.717 2.174 -0.4071 -0.6729 -0.3531 +53256TIP3 H171375 2.661 0.674 2.110 -0.6121 0.6681 -1.0988 +53256TIP3 H271376 2.776 0.772 2.122 -1.6149 1.6738 0.6439 +53257TIP3 OH271377 1.382 4.754 2.128 -0.1419 -0.1791 0.2479 +53257TIP3 H171378 1.340 4.790 2.050 0.5131 0.1790 0.0497 +53257TIP3 H271379 1.458 4.810 2.142 0.4769 -1.0236 0.3764 +53258TIP3 OH271380 8.555 8.339 3.705 -0.1708 -0.1452 -0.0213 +53258TIP3 H171381 8.578 8.296 3.788 -0.4872 0.6430 0.4856 +53258TIP3 H271382 8.581 8.430 3.718 1.7746 -0.3960 -1.5845 +53259TIP3 OH271383 5.107 6.838 3.106 0.1139 0.3684 0.0449 +53259TIP3 H171384 5.146 6.856 3.021 0.3448 -0.0633 0.0578 +53259TIP3 H271385 5.016 6.866 3.098 0.1549 0.3941 -0.3171 +53260TIP3 OH271386 6.002 4.781 23.007 0.1952 0.6287 -0.4748 +53260TIP3 H171387 5.908 4.767 23.017 0.5022 -1.5171 -0.1440 +53260TIP3 H271388 6.039 4.756 23.092 1.1982 -0.4091 -1.1834 +53261TIP3 OH271389 3.805 11.470 21.620 0.0068 0.5005 0.1791 +53261TIP3 H171390 3.900 11.456 21.618 -0.2372 -1.9594 1.8296 +53261TIP3 H271391 3.795 11.565 21.618 2.5588 0.8805 1.4707 +53262TIP3 OH271392 4.229 9.968 22.030 -0.0798 -0.4624 -0.1176 +53262TIP3 H171393 4.171 9.957 22.106 0.5550 1.6127 0.7491 +53262TIP3 H271394 4.172 9.995 21.959 -0.4793 -0.9140 0.0268 +53263TIP3 OH271395 4.409 8.099 21.675 -0.5184 -0.4371 0.0828 +53263TIP3 H171396 4.378 8.117 21.764 -1.5141 -0.2111 -0.2968 +53263TIP3 H271397 4.502 8.122 21.677 -0.4855 -0.6094 1.1114 +53264TIP3 OH271398 7.082 3.399 1.900 0.1173 -0.1812 0.0269 +53264TIP3 H171399 7.011 3.437 1.849 -1.1807 -0.9477 1.1940 +53264TIP3 H271400 7.135 3.474 1.927 0.6558 0.2674 -2.1158 +53265TIP3 OH271401 5.695 11.557 2.635 0.0370 -0.0302 0.0480 +53265TIP3 H171402 5.710 11.586 2.725 0.0444 1.7091 -0.4903 +53265TIP3 H271403 5.600 11.548 2.629 0.1331 -2.9385 1.0007 +53266TIP3 OH271404 4.114 1.402 19.712 0.1036 -0.2733 0.4219 +53266TIP3 H171405 4.035 1.451 19.691 0.1791 0.4752 1.7635 +53266TIP3 H271406 4.185 1.465 19.698 0.2346 -0.1039 1.7557 +53267TIP3 OH271407 9.912 6.849 0.999 -0.7086 0.5261 0.8816 +53267TIP3 H171408 9.904 6.908 1.074 -0.6490 0.2265 1.1259 +53267TIP3 H271409 9.873 6.897 0.926 -1.5236 0.4889 1.2878 +53268TIP3 OH271410 3.202 7.499 20.877 -0.2597 -0.2154 0.1737 +53268TIP3 H171411 3.271 7.440 20.848 -0.6474 -0.4810 -0.2212 +53268TIP3 H271412 3.180 7.469 20.965 -0.5937 -0.7843 -0.1028 +53269TIP3 OH271413 7.303 6.252 22.601 0.3955 0.0869 0.5660 +53269TIP3 H171414 7.250 6.326 22.629 1.1562 1.6848 -1.8782 +53269TIP3 H271415 7.289 6.247 22.506 2.8988 -0.7650 0.1558 +53270TIP3 OH271416 4.820 6.393 22.250 -0.4486 -0.0328 -0.3419 +53270TIP3 H171417 4.838 6.480 22.285 -1.0434 -0.3027 0.7044 +53270TIP3 H271418 4.791 6.343 22.326 0.1857 -1.2358 -0.8663 +53271TIP3 OH271419 8.797 7.196 4.848 0.2597 0.8547 -0.2363 +53271TIP3 H171420 8.743 7.219 4.923 0.3572 -3.7162 1.4972 +53271TIP3 H271421 8.738 7.153 4.787 0.9587 0.7875 -0.8851 +53272TIP3 OH271422 7.318 5.690 3.213 1.0280 -0.5849 0.0355 +53272TIP3 H171423 7.248 5.716 3.153 -0.4689 -0.8534 1.5816 +53272TIP3 H271424 7.307 5.595 3.222 2.1474 -0.7646 -0.3323 +53273TIP3 OH271425 4.357 9.044 0.526 0.3159 0.3165 0.1023 +53273TIP3 H171426 4.356 9.087 0.612 1.1760 -0.1823 0.3796 +53273TIP3 H271427 4.305 8.965 0.538 -0.2428 0.6595 -0.0634 +53274TIP3 OH271428 2.864 3.802 21.569 0.3176 -0.6680 0.3390 +53274TIP3 H171429 2.888 3.845 21.486 0.0074 0.1524 0.6635 +53274TIP3 H271430 2.899 3.860 21.636 -0.0776 -0.9456 0.7851 +53275TIP3 OH271431 2.227 2.275 22.262 0.3032 0.1548 0.2663 +53275TIP3 H171432 2.138 2.260 22.292 0.2679 -0.1151 0.0257 +53275TIP3 H271433 2.264 2.188 22.250 0.2076 0.2510 -0.8133 +53276TIP3 OH271434 8.451 8.708 2.429 -0.1390 0.2560 0.0842 +53276TIP3 H171435 8.402 8.778 2.471 -1.7330 -0.7781 0.0111 +53276TIP3 H271436 8.465 8.643 2.498 2.6429 1.2184 0.5570 +53277TIP3 OH271437 11.623 3.294 0.430 0.0536 0.1554 -0.1996 +53277TIP3 H171438 11.588 3.288 0.341 -0.9944 -0.8042 0.2588 +53277TIP3 H271439 11.708 3.337 0.419 -0.9042 1.8738 -1.4297 +53278TIP3 OH271440 10.699 9.609 22.400 -0.0222 -0.3791 0.0734 +53278TIP3 H171441 10.692 9.653 22.316 0.0771 0.4355 0.4819 +53278TIP3 H271442 10.628 9.646 22.453 -0.0901 -0.8900 0.3485 +53279TIP3 OH271443 11.256 10.811 -0.008 -0.2233 -0.5659 0.0735 +53279TIP3 H171444 11.326 10.871 0.018 -0.7924 0.1128 0.0340 +53279TIP3 H271445 11.268 10.735 0.051 1.2651 -0.9883 -0.7099 +53280TIP3 OH271446 4.286 6.832 3.143 0.1859 0.6108 0.5956 +53280TIP3 H171447 4.225 6.904 3.158 1.7105 1.9508 0.6722 +53280TIP3 H271448 4.331 6.854 3.062 -0.0372 -0.8069 0.0532 +53281TIP3 OH271449 9.528 8.619 22.152 -0.1785 0.3654 -0.2923 +53281TIP3 H171450 9.446 8.613 22.102 -0.7241 0.7452 0.5337 +53281TIP3 H271451 9.565 8.531 22.149 -1.9411 -0.5171 1.5150 +53282TIP3 OH271452 0.434 0.229 21.320 -0.2738 0.1943 0.1291 +53282TIP3 H171453 0.374 0.189 21.384 0.4821 2.0821 2.1373 +53282TIP3 H271454 0.498 0.276 21.373 1.0790 0.9412 -2.0371 +53283TIP3 OH271455 3.407 3.030 3.366 0.3411 0.1715 -0.1888 +53283TIP3 H171456 3.406 3.042 3.271 1.1704 -1.2675 -0.4023 +53283TIP3 H271457 3.468 3.096 3.398 1.4246 -0.4693 -0.8652 +53284TIP3 OH271458 1.487 1.427 19.365 -0.3701 0.1897 -0.3593 +53284TIP3 H171459 1.574 1.414 19.329 -0.3140 -0.5751 0.0358 +53284TIP3 H271460 1.460 1.512 19.332 0.0275 -0.1079 -1.4847 +53285TIP3 OH271461 1.507 4.922 19.052 0.0356 0.3439 0.3902 +53285TIP3 H171462 1.434 4.868 19.022 1.3736 -0.7943 -0.9648 +53285TIP3 H271463 1.493 5.007 19.009 0.1099 -0.2305 -0.8201 +53286TIP3 OH271464 8.842 9.335 22.865 -0.2446 0.6895 0.1047 +53286TIP3 H171465 8.858 9.429 22.857 1.4723 0.3966 -0.2887 +53286TIP3 H271466 8.763 9.320 22.813 1.1707 1.4708 -2.4499 +53287TIP3 OH271467 8.834 9.323 21.963 -0.3347 -0.0502 0.1507 +53287TIP3 H171468 8.761 9.383 21.972 -1.1547 -0.9872 -0.0642 +53287TIP3 H271469 8.800 9.251 21.910 1.3532 0.4761 -1.7880 +53288TIP3 OH271470 0.470 4.602 1.467 -0.3796 0.2995 0.0792 +53288TIP3 H171471 0.544 4.541 1.468 -0.5756 0.0594 0.2276 +53288TIP3 H271472 0.508 4.686 1.442 -0.1260 0.0888 -0.2480 +53289TIP3 OH271473 10.163 10.086 23.016 0.8885 0.4153 0.3471 +53289TIP3 H171474 10.161 10.089 22.921 3.8070 2.0217 0.2431 +53289TIP3 H271475 10.122 10.168 23.044 2.1120 1.0343 0.3677 +53290TIP3 OH271476 5.647 10.973 2.049 0.4240 -0.1802 0.1576 +53290TIP3 H171477 5.683 10.884 2.057 -0.2446 -0.4113 0.6890 +53290TIP3 H271478 5.684 11.020 2.124 3.4019 0.9629 -1.8402 +53291TIP3 OH271479 6.548 7.284 1.212 0.2818 -0.2941 0.3350 +53291TIP3 H171480 6.549 7.314 1.302 -1.4874 -0.2807 0.3977 +53291TIP3 H271481 6.455 7.270 1.193 0.5530 0.2994 -1.6674 +53292TIP3 OH271482 7.220 11.047 3.994 -1.1909 -0.1643 0.1909 +53292TIP3 H171483 7.259 11.067 4.080 -1.5309 0.2720 0.2447 +53292TIP3 H271484 7.209 10.952 3.995 2.9369 -0.8628 -1.1041 +53293TIP3 OH271485 4.725 8.962 23.381 0.4647 -0.6795 0.7443 +53293TIP3 H171486 4.737 9.022 23.454 2.9824 -1.2935 0.9007 +53293TIP3 H271487 4.703 9.019 23.307 -2.3965 -0.0743 1.9134 +53294TIP3 OH271488 1.006 4.491 3.394 -0.2450 0.1355 0.1433 +53294TIP3 H171489 1.061 4.563 3.426 2.2965 -0.4353 -2.4874 +53294TIP3 H271490 0.921 4.505 3.436 1.4283 1.9747 3.2972 +53295TIP3 OH271491 2.875 2.325 22.751 0.1056 0.2470 0.4260 +53295TIP3 H171492 2.838 2.238 22.735 0.3967 0.2985 -0.5644 +53295TIP3 H271493 2.830 2.356 22.829 -3.0644 0.9240 -1.4951 +53296TIP3 OH271494 1.088 8.175 20.341 0.0042 0.3078 0.1319 +53296TIP3 H171495 1.179 8.205 20.333 0.5280 -1.5381 -1.5224 +53296TIP3 H271496 1.089 8.117 20.417 -0.2533 1.6520 1.2188 +53297TIP3 OH271497 8.391 5.478 1.297 0.4472 0.0072 0.1432 +53297TIP3 H171498 8.300 5.457 1.318 0.2973 1.1386 0.6628 +53297TIP3 H271499 8.440 5.454 1.375 0.6014 -0.5509 -0.1171 +53298TIP3 OH271500 6.074 6.449 19.481 -0.3718 -0.2953 0.8040 +53298TIP3 H171501 6.005 6.491 19.429 0.4863 0.0331 -0.1079 +53298TIP3 H271502 6.027 6.388 19.538 -1.3867 -0.3381 -0.0387 +53299TIP3 OH271503 10.178 1.256 2.536 0.5613 0.2129 -0.1789 +53299TIP3 H171504 10.248 1.198 2.505 -0.1345 -0.6483 -0.1796 +53299TIP3 H271505 10.098 1.219 2.499 0.0324 0.8237 0.3322 +53300TIP3 OH271506 1.753 1.680 20.981 0.0818 0.5888 0.0253 +53300TIP3 H171507 1.780 1.732 21.057 0.4614 0.3864 0.0280 +53300TIP3 H271508 1.657 1.679 20.987 -0.0618 2.6363 -0.8644 +53301TIP3 OH271509 0.980 3.422 18.664 0.6096 0.0705 -0.3812 +53301TIP3 H171510 0.891 3.449 18.687 1.0244 -0.4437 1.9763 +53301TIP3 H271511 1.031 3.503 18.666 0.2464 0.3538 -1.6620 +53302TIP3 OH271512 5.985 7.930 20.549 0.2466 0.6960 0.2953 +53302TIP3 H171513 5.923 8.001 20.565 1.0180 1.1782 1.2883 +53302TIP3 H271514 6.036 7.925 20.630 -0.1998 -1.4231 0.4979 +53303TIP3 OH271515 2.497 8.187 1.502 -0.0122 0.0533 0.1331 +53303TIP3 H171516 2.529 8.198 1.592 -0.5113 0.2484 0.2908 +53303TIP3 H271517 2.458 8.100 1.501 0.8183 -0.3291 -0.1560 +53304TIP3 OH271518 0.961 4.506 21.351 -0.3444 0.2526 0.1381 +53304TIP3 H171519 1.025 4.538 21.414 -0.1465 -0.1347 0.1364 +53304TIP3 H271520 0.977 4.412 21.345 1.0256 0.5347 -1.9938 +53305TIP3 OH271521 6.699 8.159 2.244 0.3848 1.0466 0.3334 +53305TIP3 H171522 6.652 8.224 2.193 -1.1988 0.2205 0.6795 +53305TIP3 H271523 6.632 8.097 2.273 1.9758 -1.6476 -1.2492 +53306TIP3 OH271524 9.075 0.805 22.438 0.2132 0.2291 0.1313 +53306TIP3 H171525 9.109 0.769 22.520 0.7399 -1.0891 -0.6263 +53306TIP3 H271526 9.144 0.862 22.406 0.6758 -0.4754 -0.1539 +53307TIP3 OH271527 4.345 1.918 22.360 0.3088 -0.0458 -0.0443 +53307TIP3 H171528 4.289 1.995 22.348 0.2076 0.0113 0.7182 +53307TIP3 H271529 4.283 1.845 22.365 0.0956 0.2005 2.5704 +53308TIP3 OH271530 4.085 2.607 21.854 0.3986 0.2115 0.6775 +53308TIP3 H171531 4.008 2.639 21.808 2.3233 0.7234 -2.5001 +53308TIP3 H271532 4.079 2.511 21.847 0.9793 0.2747 -1.4410 +53309TIP3 OH271533 6.160 7.957 1.212 0.3315 -0.4694 -0.7652 +53309TIP3 H171534 6.085 7.990 1.163 -0.3244 -0.7947 -0.0108 +53309TIP3 H271535 6.134 7.868 1.239 -0.1790 0.3606 1.8115 +53310TIP3 OH271536 1.204 1.134 21.464 0.6885 -0.5873 -0.3757 +53310TIP3 H171537 1.256 1.147 21.544 -0.0734 1.2154 -0.1354 +53310TIP3 H271538 1.247 1.060 21.420 1.9810 -0.7106 0.9925 +53311TIP3 OH271539 5.877 9.818 21.836 0.6742 0.1349 0.0727 +53311TIP3 H171540 5.912 9.907 21.843 -0.9863 0.8132 0.3881 +53311TIP3 H271541 5.782 9.831 21.830 0.4569 -1.5938 -0.6501 +53312TIP3 OH271542 7.680 4.330 20.819 0.5673 0.1252 -0.4218 +53312TIP3 H171543 7.750 4.282 20.864 0.2878 -0.5748 -0.7138 +53312TIP3 H271544 7.718 4.415 20.799 1.4660 -0.3687 -0.8903 +53313TIP3 OH271545 0.666 5.077 22.989 -0.0254 0.4052 0.4316 +53313TIP3 H171546 0.663 5.119 23.074 -1.0360 1.0550 0.0943 +53313TIP3 H271547 0.705 4.991 23.005 1.5744 1.2430 1.2149 +53314TIP3 OH271548 9.914 9.866 0.609 -0.5093 -0.1329 0.2028 +53314TIP3 H171549 9.915 9.776 0.642 -0.8769 -0.5944 -0.9868 +53314TIP3 H271550 9.829 9.900 0.635 0.2876 0.4969 2.1763 +53315TIP3 OH271551 5.131 6.200 5.054 0.1289 -0.1829 0.3725 +53315TIP3 H171552 5.118 6.261 4.981 1.3351 0.3848 0.5989 +53315TIP3 H271553 5.201 6.240 5.106 2.0133 -2.4133 -0.2385 +53316TIP3 OH271554 0.226 3.757 22.088 -0.3258 0.2163 0.4802 +53316TIP3 H171555 0.226 3.846 22.123 -0.1882 -0.0761 1.2418 +53316TIP3 H271556 0.309 3.750 22.042 -1.3229 1.2327 -1.5924 +53317TIP3 OH271557 7.233 9.763 2.679 0.5106 -0.1100 0.3216 +53317TIP3 H171558 7.193 9.720 2.755 1.1098 1.5093 1.6170 +53317TIP3 H271559 7.168 9.754 2.610 -0.6202 -0.5383 1.3988 +53318TIP3 OH271560 8.597 8.682 -0.007 0.2823 0.0765 -0.0241 +53318TIP3 H171561 8.544 8.616 -0.051 1.1189 0.4447 -1.6638 +53318TIP3 H271562 8.569 8.679 0.084 -0.3627 -1.8780 -0.2492 +53319TIP3 OH271563 5.163 11.183 21.835 0.1151 -0.1977 0.6216 +53319TIP3 H171564 5.259 11.191 21.837 0.0256 1.9816 -0.8757 +53319TIP3 H271565 5.131 11.267 21.868 -1.2409 0.1147 -1.3348 +53320TIP3 OH271566 1.140 2.989 22.381 -0.0867 0.6187 -0.4415 +53320TIP3 H171567 1.163 2.902 22.347 1.0150 1.0501 -0.8523 +53320TIP3 H271568 1.071 3.020 22.322 -2.6305 -1.1158 1.4056 +53321TIP3 OH271569 0.751 0.051 23.093 0.5153 0.7902 -0.5368 +53321TIP3 H171570 0.708 0.101 23.163 -0.9144 -0.5678 -0.3939 +53321TIP3 H271571 0.679 0.025 23.036 1.5463 0.9468 -1.9337 +53322TIP3 OH271572 7.964 8.050 19.778 -0.0618 -0.2968 -0.5258 +53322TIP3 H171573 7.902 8.122 19.788 0.1194 0.1100 -2.0600 +53322TIP3 H271574 7.910 7.973 19.761 -0.1914 -0.0503 -1.2857 +53323TIP3 OH271575 2.129 5.517 23.330 0.1449 0.0311 0.1865 +53323TIP3 H171576 2.109 5.508 23.237 1.5044 0.4691 -0.1685 +53323TIP3 H271577 2.216 5.556 23.333 -0.3587 1.1682 1.6439 +53324TIP3 OH271578 7.638 6.022 3.969 0.6797 0.1905 0.2066 +53324TIP3 H171579 7.725 6.023 4.010 0.2035 2.7348 1.2970 +53324TIP3 H271580 7.597 5.943 4.004 1.7891 0.0875 1.3678 +53325TIP3 OH271581 3.690 8.295 2.948 -0.2867 -0.0447 0.6215 +53325TIP3 H171582 3.730 8.211 2.972 -0.7638 -0.3359 0.4150 +53325TIP3 H271583 3.760 8.359 2.959 -0.1457 -0.3457 1.5904 +53326TIP3 OH271584 2.905 5.626 19.242 0.3909 0.3879 -0.0934 +53326TIP3 H171585 2.893 5.716 19.210 -0.1971 0.7204 0.9997 +53326TIP3 H271586 2.823 5.582 19.219 1.2162 -0.3088 -1.9060 +53327TIP3 OH271587 5.767 7.590 2.102 0.0350 -0.3999 -0.2047 +53327TIP3 H171588 5.673 7.608 2.098 0.4088 2.5232 1.0329 +53327TIP3 H271589 5.800 7.618 2.016 0.0962 1.5884 0.4103 +53328TIP3 OH271590 11.598 7.213 0.792 0.3198 0.0029 0.2435 +53328TIP3 H171591 11.530 7.229 0.858 -0.6472 3.3699 -1.3476 +53328TIP3 H271592 11.679 7.237 0.836 0.1858 -1.3200 1.2847 +53329TIP3 OH271593 6.832 2.327 20.096 -0.5651 0.0160 0.4339 +53329TIP3 H171594 6.833 2.396 20.029 -1.8913 -0.3540 -0.0076 +53329TIP3 H271595 6.923 2.298 20.103 -0.3910 0.0655 -1.2345 +53330TIP3 OH271596 1.082 7.652 2.141 0.5384 -0.3970 -0.5035 +53330TIP3 H171597 1.068 7.725 2.081 2.0858 0.1205 -0.2591 +53330TIP3 H271598 1.070 7.689 2.228 2.3903 -0.1367 -0.3245 +53331TIP3 OH271599 11.085 3.035 1.176 0.3829 -0.3353 0.0621 +53331TIP3 H171600 11.050 2.951 1.206 0.0768 -0.7246 -1.3329 +53331TIP3 H271601 11.170 3.014 1.137 0.4748 0.0614 0.0400 +53332TIP3 OH271602 8.360 9.245 20.524 -0.1108 -0.1595 -0.1127 +53332TIP3 H171603 8.420 9.288 20.462 -1.7328 -0.3263 -1.8980 +53332TIP3 H271604 8.416 9.184 20.573 1.2435 -0.0743 -1.4792 +53333TIP3 OH271605 10.324 5.155 3.130 0.0714 0.1619 0.2119 +53333TIP3 H171606 10.326 5.070 3.174 -1.0446 0.0738 0.1169 +53333TIP3 H271607 10.366 5.215 3.193 3.1788 -0.8356 -0.7047 +53334TIP3 OH271608 5.028 1.228 23.120 -0.4508 0.1589 0.2534 +53334TIP3 H171609 4.980 1.282 23.057 2.7300 2.6332 -0.2715 +53334TIP3 H271610 5.062 1.155 23.069 -2.0601 -0.6612 0.2813 +53335TIP3 OH271611 10.321 5.711 22.646 0.3684 0.2569 0.2998 +53335TIP3 H171612 10.387 5.777 22.622 -0.5970 0.8428 -0.8175 +53335TIP3 H271613 10.277 5.748 22.722 -0.0595 0.8344 -0.2215 +53336TIP3 OH271614 7.719 8.635 23.199 -1.1858 -0.1590 -0.0920 +53336TIP3 H171615 7.720 8.659 23.106 -0.0666 0.8269 0.1424 +53336TIP3 H271616 7.693 8.543 23.200 -0.1303 -0.5105 -1.4775 +53337TIP3 OH271617 9.580 6.561 19.779 -0.5805 -0.2507 0.2587 +53337TIP3 H171618 9.597 6.520 19.694 -0.3932 -1.5092 0.8789 +53337TIP3 H271619 9.496 6.606 19.767 -2.3812 -3.3069 0.3285 +53338TIP3 OH271620 1.598 11.625 2.949 0.0011 -0.0965 0.3577 +53338TIP3 H171621 1.558 11.662 2.871 0.5493 2.1083 1.0473 +53338TIP3 H271622 1.669 11.685 2.971 0.1405 -0.8908 2.3057 +53339TIP3 OH271623 8.360 2.487 1.818 0.3840 -0.5257 0.1603 +53339TIP3 H171624 8.404 2.572 1.817 -0.2323 -0.1867 0.5639 +53339TIP3 H271625 8.297 2.492 1.746 -0.6795 -0.0517 1.0821 +53340TIP3 OH271626 11.040 11.451 0.799 -0.0034 -0.0026 0.5971 +53340TIP3 H171627 11.047 11.381 0.734 -0.9153 1.4495 -1.1683 +53340TIP3 H271628 10.986 11.413 0.869 -1.7171 -0.6664 -0.9834 +53341TIP3 OH271629 9.340 3.255 23.034 -0.2434 -0.3644 -0.5328 +53341TIP3 H171630 9.261 3.263 22.980 -0.9988 0.9456 0.6900 +53341TIP3 H271631 9.374 3.344 23.041 2.1642 -1.0692 -2.1207 +53342TIP3 OH271632 1.499 2.648 1.465 0.4466 -0.2133 -0.0857 +53342TIP3 H171633 1.558 2.673 1.395 -1.4028 -0.0845 -1.6758 +53342TIP3 H271634 1.497 2.552 1.463 -0.1565 -0.1888 -0.6931 +53343TIP3 OH271635 3.055 1.926 21.199 0.6299 -0.2599 -0.4021 +53343TIP3 H171636 3.038 1.833 21.211 0.5760 -0.2513 -0.4142 +53343TIP3 H271637 3.145 1.929 21.165 0.7760 -0.2832 -0.0169 +53344TIP3 OH271638 6.470 5.438 19.097 -0.0048 -0.7347 0.3400 +53344TIP3 H171639 6.521 5.363 19.130 0.6941 -0.5679 -0.3384 +53344TIP3 H271640 6.394 5.442 19.156 1.4089 -0.1534 2.2446 +53345TIP3 OH271641 1.334 7.854 21.308 0.4541 -0.2565 -0.1815 +53345TIP3 H171642 1.314 7.803 21.387 -0.0188 -1.1454 -0.8459 +53345TIP3 H271643 1.273 7.927 21.310 -0.0499 -0.6714 -0.0703 +53346TIP3 OH271644 2.564 6.470 23.082 0.1738 0.0062 -0.6881 +53346TIP3 H171645 2.646 6.424 23.067 0.6567 0.8699 -0.7445 +53346TIP3 H271646 2.590 6.557 23.112 -0.7227 0.1945 -0.4204 +53347TIP3 OH271647 7.632 3.806 3.901 -0.2228 -0.7961 -0.1181 +53347TIP3 H171648 7.635 3.774 3.991 3.0446 0.5657 0.4050 +53347TIP3 H271649 7.679 3.740 3.851 1.2343 0.1860 -0.1002 +53348TIP3 OH271650 9.184 4.526 1.730 0.1703 -0.4305 -0.4132 +53348TIP3 H171651 9.253 4.593 1.723 -0.3212 -0.0423 -1.8265 +53348TIP3 H271652 9.103 4.574 1.713 -0.4175 -1.0042 0.6686 +53349TIP3 OH271653 10.045 2.951 20.887 0.4679 -0.3004 -0.1147 +53349TIP3 H171654 10.030 2.923 20.797 0.5674 0.6243 -0.4333 +53349TIP3 H271655 10.137 2.979 20.889 0.4854 -0.3833 0.2874 +53350TIP3 OH271656 8.256 6.860 19.156 0.0728 0.1450 -0.1807 +53350TIP3 H171657 8.224 6.912 19.229 0.0922 0.1404 -0.1696 +53350TIP3 H271658 8.199 6.783 19.154 -0.8576 0.8292 -1.0743 +53351TIP3 OH271659 1.975 0.228 4.093 0.0305 0.0251 -0.2994 +53351TIP3 H171660 2.031 0.305 4.099 0.5680 -0.1720 -2.1574 +53351TIP3 H271661 2.034 0.154 4.105 -0.3969 -0.1354 0.9441 +53352TIP3 OH271662 0.761 1.841 20.075 -0.0833 0.1895 0.2005 +53352TIP3 H171663 0.810 1.789 20.139 0.3870 -1.0087 -1.0845 +53352TIP3 H271664 0.680 1.793 20.062 -0.6051 0.9496 0.6051 +53353TIP3 OH271665 8.711 3.168 23.094 -0.0462 0.2558 -0.2643 +53353TIP3 H171666 8.690 3.243 23.040 1.8012 0.4308 -0.8339 +53353TIP3 H271667 8.732 3.098 23.032 1.7200 0.3475 0.1703 +53354TIP3 OH271668 4.788 7.249 20.765 0.6748 -0.4116 -0.6098 +53354TIP3 H171669 4.849 7.239 20.838 -1.4356 1.0327 1.5103 +53354TIP3 H271670 4.787 7.343 20.747 -1.3191 -0.2769 -0.1014 +53355TIP3 OH271671 6.327 9.595 22.637 -0.0992 0.2434 -0.3037 +53355TIP3 H171672 6.364 9.548 22.563 -0.8966 -1.6644 0.4344 +53355TIP3 H271673 6.351 9.542 22.713 -1.4274 0.7828 0.5311 +53356TIP3 OH271674 1.443 2.442 2.914 -0.3887 -0.3019 0.1701 +53356TIP3 H171675 1.455 2.352 2.885 -3.0611 -0.3065 -1.2815 +53356TIP3 H271676 1.460 2.495 2.835 -0.8048 0.2882 0.4672 +53357TIP3 OH271677 10.480 7.221 0.666 -0.2230 0.3185 -0.4124 +53357TIP3 H171678 10.391 7.235 0.634 -0.7654 -0.2638 0.8052 +53357TIP3 H271679 10.489 7.279 0.741 0.9402 1.4408 -1.3621 +53358TIP3 OH271680 4.567 3.417 0.978 0.3950 0.1914 0.0093 +53358TIP3 H171681 4.515 3.358 1.033 1.7305 -1.1976 -0.1675 +53358TIP3 H271682 4.513 3.432 0.901 -1.1976 1.5795 1.2933 +53359TIP3 OH271683 2.162 1.015 22.896 0.4423 0.2555 -0.0435 +53359TIP3 H171684 2.103 0.998 22.823 1.8735 0.2196 -1.2564 +53359TIP3 H271685 2.131 0.959 22.967 -0.0776 -0.8676 -1.1361 +53360TIP3 OH271686 0.246 2.070 19.685 0.3876 -0.3974 -0.0563 +53360TIP3 H171687 0.298 2.022 19.620 1.0420 -0.0771 0.2202 +53360TIP3 H271688 0.272 2.162 19.674 -0.6167 -0.1321 -0.3644 +53361TIP3 OH271689 2.715 8.102 23.375 0.3284 -0.0115 -0.1068 +53361TIP3 H171690 2.620 8.098 23.364 0.2297 -2.0465 1.1565 +53361TIP3 H271691 2.729 8.167 23.443 -0.0448 1.1689 -1.1166 +53362TIP3 OH271692 1.775 2.381 19.551 -0.3052 -0.2392 -0.4056 +53362TIP3 H171693 1.683 2.360 19.568 -1.0178 1.6266 -1.6658 +53362TIP3 H271694 1.791 2.462 19.601 0.8502 -0.8422 0.2524 +53363TIP3 OH271695 1.038 11.544 22.729 -0.4989 0.0849 0.0806 +53363TIP3 H171696 1.112 11.577 22.679 -0.2375 -0.1086 0.3387 +53363TIP3 H271697 0.966 11.604 22.708 -0.9845 -1.1710 -2.1531 +53364TIP3 OH271698 10.016 9.601 3.077 -0.0604 -0.1983 -0.3212 +53364TIP3 H171699 10.083 9.553 3.028 -0.4382 -0.0290 -1.0242 +53364TIP3 H271700 9.937 9.594 3.023 -0.6977 -0.6512 0.6349 +53365TIP3 OH271701 1.994 2.515 1.174 0.2966 0.0709 0.0209 +53365TIP3 H171702 2.075 2.539 1.218 0.3626 0.7501 -0.4508 +53365TIP3 H271703 1.981 2.584 1.109 0.6530 -1.3417 -1.6234 +53366TIP3 OH271704 8.382 4.334 1.974 0.2779 0.1155 -0.1032 +53366TIP3 H171705 8.399 4.426 1.995 -0.3094 0.3161 -0.4608 +53366TIP3 H271706 8.287 4.325 1.985 0.3300 -0.4360 -0.1100 +53367TIP3 OH271707 4.374 8.099 20.979 -0.0859 -0.5220 -0.1458 +53367TIP3 H171708 4.391 8.139 20.894 0.7135 1.7631 0.9970 +53367TIP3 H271709 4.462 8.081 21.015 -0.3504 0.2961 0.9538 +53368TIP3 OH271710 0.600 7.915 2.782 -0.3553 -0.5666 0.5337 +53368TIP3 H171711 0.511 7.937 2.807 -0.9473 0.0390 -1.8854 +53368TIP3 H271712 0.647 7.998 2.781 -0.2990 -0.6000 -0.1268 +53369TIP3 OH271713 5.319 6.496 1.470 0.3226 -0.4671 -0.5631 +53369TIP3 H171714 5.255 6.542 1.524 -0.5519 -0.5830 -1.4687 +53369TIP3 H271715 5.268 6.459 1.397 1.1232 -2.1785 -0.3149 +53370TIP3 OH271716 4.547 7.648 23.250 0.3557 1.0422 -0.4965 +53370TIP3 H171717 4.474 7.662 23.189 0.8571 -2.1319 -2.0184 +53370TIP3 H271718 4.623 7.632 23.194 1.6401 1.5527 1.0372 +53371TIP3 OH271719 8.549 6.550 19.769 0.3179 -0.1799 -0.5684 +53371TIP3 H171720 8.540 6.603 19.690 0.3452 1.0328 0.2160 +53371TIP3 H271721 8.619 6.488 19.749 1.1670 0.9069 -1.0775 +53372TIP3 OH271722 0.551 1.308 1.862 -0.1576 0.2706 0.6079 +53372TIP3 H171723 0.492 1.234 1.854 1.1371 -0.8247 0.8551 +53372TIP3 H271724 0.624 1.276 1.916 -0.2310 2.1428 1.9393 +53373TIP3 OH271725 1.919 3.585 3.194 0.0714 0.3842 -0.8502 +53373TIP3 H171726 1.936 3.565 3.286 -2.1541 0.4362 -0.3630 +53373TIP3 H271727 1.830 3.555 3.179 0.4781 0.0983 -3.1064 +53374TIP3 OH271728 6.161 10.876 21.594 -0.5202 -0.0645 -0.6217 +53374TIP3 H171729 6.119 10.800 21.553 0.3830 -0.7861 -0.2500 +53374TIP3 H271730 6.232 10.900 21.533 2.0802 -2.3258 1.2514 +53375TIP3 OH271731 4.564 10.524 0.256 0.1507 -0.5933 -0.0903 +53375TIP3 H171732 4.568 10.518 0.351 0.7769 -1.5573 -0.1624 +53375TIP3 H271733 4.525 10.610 0.239 1.9171 0.4757 0.9969 +53376TIP3 OH271734 0.135 2.737 22.730 0.0536 0.0982 -0.0169 +53376TIP3 H171735 0.129 2.681 22.652 0.3547 -0.2765 0.2273 +53376TIP3 H271736 0.045 2.744 22.761 -0.6368 2.8010 -2.1516 +53377TIP3 OH271737 3.346 6.326 22.498 0.4753 -0.2620 -0.5178 +53377TIP3 H171738 3.274 6.263 22.500 1.7640 -1.7982 1.4204 +53377TIP3 H271739 3.421 6.276 22.465 0.6796 1.3637 -2.7014 +53378TIP3 OH271740 5.081 0.435 22.498 0.4019 -0.0323 -0.3371 +53378TIP3 H171741 5.038 0.502 22.551 -1.1217 -0.8804 -0.4376 +53378TIP3 H271742 5.148 0.398 22.556 -1.6310 -1.3554 1.3138 +53379TIP3 OH271743 4.406 6.420 21.960 0.4084 0.2723 0.7645 +53379TIP3 H171744 4.341 6.452 21.898 -0.5271 -2.3071 0.2855 +53379TIP3 H271745 4.468 6.371 21.906 0.9332 0.0084 1.5899 +53380TIP3 OH271746 1.314 11.496 22.130 -0.0754 -0.1979 -0.3876 +53380TIP3 H171747 1.349 11.467 22.214 1.0618 1.1926 -0.3650 +53380TIP3 H271748 1.330 11.422 22.070 1.3250 -0.2499 0.0362 +53381TIP3 OH271749 6.102 1.273 0.422 0.0305 0.2035 -0.1819 +53381TIP3 H171750 6.038 1.212 0.458 1.9985 -1.4558 0.6723 +53381TIP3 H271751 6.151 1.304 0.498 -0.3032 2.1569 -0.7141 +53382TIP3 OH271752 9.657 10.623 0.281 0.8876 0.2902 -0.3071 +53382TIP3 H171753 9.614 10.688 0.335 0.0823 -0.1564 -0.3930 +53382TIP3 H271754 9.738 10.666 0.251 2.2908 -0.0678 2.6591 +53383TIP3 OH271755 9.178 7.788 2.084 -0.3468 0.1193 -0.2725 +53383TIP3 H171756 9.261 7.834 2.077 -0.8764 1.1324 -0.0868 +53383TIP3 H271757 9.202 7.697 2.105 0.6945 0.4143 -0.1477 +53384TIP3 OH271758 1.772 9.317 2.853 0.4277 0.0391 0.5956 +53384TIP3 H171759 1.698 9.279 2.901 -0.8865 1.9182 0.1692 +53384TIP3 H271760 1.792 9.252 2.786 -1.3026 -0.2353 0.2849 +53385TIP3 OH271761 9.347 1.976 22.407 -0.0908 -0.4819 0.0589 +53385TIP3 H171762 9.369 1.892 22.448 -0.9671 -0.5864 0.3346 +53385TIP3 H271763 9.347 1.958 22.313 0.9050 -0.4921 0.0481 +53386TIP3 OH271764 5.679 3.234 4.026 0.2657 0.0835 -0.4722 +53386TIP3 H171765 5.610 3.298 4.009 0.3471 0.1105 -0.7144 +53386TIP3 H271766 5.653 3.157 3.977 0.1102 -0.1088 -0.0856 +53387TIP3 OH271767 3.775 7.760 20.212 0.3156 0.2022 0.1677 +53387TIP3 H171768 3.838 7.779 20.143 0.4393 1.2989 0.5678 +53387TIP3 H271769 3.782 7.834 20.272 -2.0907 0.9436 -0.3200 +53388TIP3 OH271770 5.301 2.382 1.390 -0.6706 -0.8903 0.8246 +53388TIP3 H171771 5.299 2.444 1.463 -0.7852 0.1464 -0.0346 +53388TIP3 H271772 5.374 2.411 1.335 -0.8741 -1.3788 0.2853 +53389TIP3 OH271773 0.881 2.696 1.703 -0.3495 -0.5534 -0.7285 +53389TIP3 H171774 0.794 2.657 1.710 -1.2090 0.6653 -3.1848 +53389TIP3 H271775 0.868 2.788 1.728 0.0380 -0.2105 -1.7029 +53390TIP3 OH271776 5.356 1.186 23.234 0.3014 0.2800 0.7412 +53390TIP3 H171777 5.393 1.271 23.209 1.6961 -0.1031 1.3657 +53390TIP3 H271778 5.321 1.201 23.322 0.1139 0.3303 0.6575 +53391TIP3 OH271779 8.563 10.910 23.101 -0.1239 -0.0878 0.2883 +53391TIP3 H171780 8.605 10.967 23.166 -0.1989 1.2059 -0.7645 +53391TIP3 H271781 8.599 10.823 23.119 1.6818 0.6670 0.5454 +53392TIP3 OH271782 0.146 5.623 22.295 1.1305 0.3505 -0.1697 +53392TIP3 H171783 0.222 5.606 22.239 0.8752 0.4888 -0.5624 +53392TIP3 H271784 0.071 5.615 22.237 0.7358 -1.1599 0.5156 +53393TIP3 OH271785 4.125 2.179 20.445 -0.2251 0.2247 -0.0712 +53393TIP3 H171786 4.038 2.148 20.472 0.0240 -1.3161 -0.8891 +53393TIP3 H271787 4.109 2.266 20.410 -1.4214 0.0606 0.0076 +53394TIP3 OH271788 7.941 2.168 22.008 -0.1862 0.0161 0.2631 +53394TIP3 H171789 7.921 2.076 22.026 0.3399 -0.0017 0.7727 +53394TIP3 H271790 7.865 2.216 22.041 0.0259 -0.1489 0.9944 +53395TIP3 OH271791 8.491 1.264 22.660 0.1413 -0.1581 0.0625 +53395TIP3 H171792 8.525 1.238 22.745 -0.4742 0.2005 0.4183 +53395TIP3 H271793 8.397 1.274 22.673 0.4654 4.2120 0.5060 +53396TIP3 OH271794 3.288 9.915 23.037 -0.2360 -0.4038 0.0638 +53396TIP3 H171795 3.213 9.941 23.091 0.3694 -1.9698 1.7603 +53396TIP3 H271796 3.251 9.901 22.950 -1.1529 2.6925 -0.1510 +53397TIP3 OH271797 9.671 0.706 2.040 -0.1471 -0.4539 -0.0426 +53397TIP3 H171798 9.734 0.638 2.067 -0.3314 -0.1613 1.1912 +53397TIP3 H271799 9.694 0.725 1.950 0.3125 -1.7209 -0.2166 +53398TIP3 OH271800 10.901 8.016 21.071 -0.0192 -0.0524 -0.0843 +53398TIP3 H171801 10.848 7.937 21.060 -0.8525 0.5133 -0.1506 +53398TIP3 H271802 10.905 8.055 20.983 -1.3730 1.0843 0.3231 +53399TIP3 OH271803 5.658 7.932 5.212 -0.2387 -1.2082 0.3401 +53399TIP3 H171804 5.714 7.866 5.171 -2.7123 -2.5449 -1.0975 +53399TIP3 H271805 5.678 7.925 5.305 2.5019 -1.0599 -0.1538 +53400TIP3 OH271806 7.138 2.032 19.500 -0.0831 0.0267 0.6428 +53400TIP3 H171807 7.050 2.015 19.533 -0.1487 1.8615 1.5721 +53400TIP3 H271808 7.127 2.046 19.405 -1.3812 3.1897 1.1278 +53401TIP3 OH271809 3.452 4.271 2.287 -0.9067 -0.2959 -0.1175 +53401TIP3 H171810 3.399 4.346 2.317 0.9755 -0.1931 3.6581 +53401TIP3 H271811 3.439 4.205 2.355 0.4243 -1.9247 -1.3820 +53402TIP3 OH271812 10.618 1.995 0.329 0.0826 -0.0900 -0.4715 +53402TIP3 H171813 10.694 1.953 0.368 -0.3541 -0.9196 -0.4845 +53402TIP3 H271814 10.568 2.028 0.403 -0.3555 -0.9803 -0.3599 +53403TIP3 OH271815 7.050 6.458 23.486 -0.2283 -0.1326 0.0580 +53403TIP3 H171816 7.085 6.371 23.466 -3.0431 -1.4585 0.2548 +53403TIP3 H271817 7.018 6.451 23.576 -1.0590 0.8713 -0.1380 +53404TIP3 OH271818 6.192 1.800 0.018 0.6080 0.1840 0.2978 +53404TIP3 H171819 6.213 1.854 0.094 -1.5240 1.0141 0.3641 +53404TIP3 H271820 6.205 1.857 -0.057 0.0180 0.2545 0.2460 +53405TIP3 OH271821 6.622 4.046 0.483 -1.0146 -0.2385 -0.1801 +53405TIP3 H171822 6.590 4.017 0.398 -0.5800 -1.4845 0.0597 +53405TIP3 H271823 6.584 3.985 0.546 1.4437 -1.5591 0.1508 +53406TIP3 OH271824 9.456 5.093 1.281 0.6898 -0.5502 -0.0090 +53406TIP3 H171825 9.548 5.119 1.290 0.8277 -1.1607 0.4578 +53406TIP3 H271826 9.416 5.116 1.365 0.1067 0.8330 -0.6275 +53407TIP3 OH271827 6.495 0.290 21.449 0.0902 -0.2892 -0.3503 +53407TIP3 H171828 6.553 0.346 21.398 0.7742 -0.6565 0.0156 +53407TIP3 H271829 6.410 0.335 21.446 0.6676 0.8566 0.0860 +53408TIP3 OH271830 3.438 0.049 22.295 -0.2811 0.4515 0.7611 +53408TIP3 H171831 3.423 0.117 22.229 -0.1844 0.2411 0.5204 +53408TIP3 H271832 3.360 0.050 22.349 -0.3407 0.6590 0.6723 +53409TIP3 OH271833 8.307 2.865 3.858 0.0763 -0.1691 -0.1851 +53409TIP3 H171834 8.277 2.787 3.812 -0.1179 0.1420 -0.5963 +53409TIP3 H271835 8.270 2.857 3.945 0.3934 -0.7357 -0.0994 +53410TIP3 OH271836 1.639 11.438 3.626 0.3652 0.4470 0.0368 +53410TIP3 H171837 1.596 11.432 3.541 1.7547 0.7112 -0.7201 +53410TIP3 H271838 1.585 11.499 3.677 0.1985 1.2712 -1.0983 +53411TIP3 OH271839 7.417 9.979 22.412 -0.0373 -0.6449 -0.4039 +53411TIP3 H171840 7.470 9.939 22.343 -0.5165 -0.6441 -0.7751 +53411TIP3 H271841 7.481 10.005 22.479 0.7397 1.4828 -1.8499 +53412TIP3 OH271842 2.576 10.748 22.736 -0.3419 0.1372 0.5094 +53412TIP3 H171843 2.603 10.661 22.767 -1.2273 -0.2120 0.3097 +53412TIP3 H271844 2.658 10.788 22.705 0.2157 -0.2852 1.3977 +53413TIP3 OH271845 5.130 0.168 22.402 0.4099 0.3261 -0.4682 +53413TIP3 H171846 5.069 0.113 22.353 0.2046 0.0823 0.0615 +53413TIP3 H271847 5.087 0.254 22.405 0.4353 0.3502 -0.7329 +53414TIP3 OH271848 2.707 4.423 22.884 -0.0856 -0.0063 -0.2723 +53414TIP3 H171849 2.652 4.373 22.825 0.2511 -0.7308 0.0172 +53414TIP3 H271850 2.796 4.389 22.870 0.1290 0.4137 0.0229 +53415TIP3 OH271851 6.703 8.718 4.039 0.1433 0.7453 -0.0306 +53415TIP3 H171852 6.785 8.673 4.061 -0.0136 0.3432 -0.2701 +53415TIP3 H271853 6.710 8.735 3.945 -0.0051 0.8021 -0.0306 +53416TIP3 OH271854 1.969 11.338 23.181 0.3529 0.1715 0.1274 +53416TIP3 H171855 1.875 11.326 23.197 0.3381 0.7723 0.5312 +53416TIP3 H271856 1.978 11.331 23.086 0.1854 -1.7620 0.1982 +53417TIP3 OH271857 6.505 8.143 0.123 -0.6649 -0.0442 0.1924 +53417TIP3 H171858 6.558 8.143 0.203 0.7359 0.2391 -0.6985 +53417TIP3 H271859 6.543 8.073 0.069 -0.5593 0.7871 -0.8494 +53418TIP3 OH271860 6.352 1.978 0.587 -0.3902 0.6751 -0.6675 +53418TIP3 H171861 6.347 2.064 0.627 -1.9753 -0.0612 0.8190 +53418TIP3 H271862 6.425 1.985 0.524 0.8544 2.4644 0.8630 +53419TIP3 OH271863 0.375 11.531 21.061 0.2734 -0.0777 0.0106 +53419TIP3 H171864 0.395 11.456 21.006 0.4281 -0.7320 0.9390 +53419TIP3 H271865 0.306 11.578 21.013 -0.3342 -1.2007 -0.2551 +53420TIP3 OH271866 4.498 11.396 22.834 0.5619 -0.1043 0.4176 +53420TIP3 H171867 4.511 11.304 22.860 -0.3901 -0.5299 -0.5489 +53420TIP3 H271868 4.587 11.433 22.832 1.2138 -1.6190 -1.3672 +53421TIP3 OH271869 4.071 0.212 21.598 -0.5095 -0.5492 0.5219 +53421TIP3 H171870 4.030 0.168 21.672 1.1106 -0.3984 1.5560 +53421TIP3 H271871 4.128 0.278 21.637 1.3867 -1.3182 -0.7430 +53422TIP3 OH271872 0.124 1.506 20.113 0.0653 -0.1721 0.1504 +53422TIP3 H171873 0.157 1.595 20.125 0.2389 -0.1987 -0.1300 +53422TIP3 H271874 0.182 1.467 20.048 -2.3199 0.7889 -2.7844 +53423TIP3 OH271875 1.136 5.345 22.698 -0.1808 -0.7451 0.4589 +53423TIP3 H171876 1.164 5.264 22.740 0.7131 -1.5833 -1.5833 +53423TIP3 H271877 1.205 5.407 22.717 -0.2957 -0.8047 1.0766 +53424TIP3 OH271878 7.310 7.985 22.387 -0.2750 -0.3534 0.1037 +53424TIP3 H171879 7.244 7.917 22.385 -0.4217 -0.2518 0.9008 +53424TIP3 H271880 7.386 7.948 22.342 -0.9871 -0.3339 -1.1457 +53425TIP3 OH271881 7.222 9.588 1.957 0.3070 -0.4386 0.0222 +53425TIP3 H171882 7.307 9.618 1.990 -1.3746 2.0084 2.5105 +53425TIP3 H271883 7.220 9.619 1.866 2.0868 -0.6818 -0.1465 +53426TIP3 OH271884 0.938 5.099 20.352 -0.5245 -0.1297 0.3162 +53426TIP3 H171885 0.882 5.097 20.429 0.5640 -1.0720 1.1193 +53426TIP3 H271886 1.024 5.072 20.385 -0.4773 -2.6448 -1.5795 +53427TIP3 OH271887 6.273 7.680 2.073 -0.0104 0.6324 0.0407 +53427TIP3 H171888 6.286 7.743 2.002 0.5303 -0.4116 -0.8052 +53427TIP3 H271889 6.185 7.700 2.107 0.7479 2.8634 0.8617 +53428TIP3 OH271890 3.091 8.041 23.124 -0.1187 -0.1581 -0.1521 +53428TIP3 H171891 3.020 8.094 23.087 1.0936 0.8217 -1.1587 +53428TIP3 H271892 3.066 8.028 23.215 -1.9447 -0.4560 -0.6387 +53429TIP3 OH271893 2.107 5.936 21.493 -0.1827 -0.0113 0.0999 +53429TIP3 H171894 2.068 5.992 21.560 -0.7064 -0.3644 0.0967 +53429TIP3 H271895 2.086 5.979 21.410 0.9274 0.7159 0.1630 +53430TIP3 OH271896 8.076 9.748 21.689 0.3268 0.0786 0.1942 +53430TIP3 H171897 8.158 9.701 21.679 0.4657 -0.2548 2.3325 +53430TIP3 H271898 8.013 9.698 21.637 0.9787 -1.1047 0.5024 +53431TIP3 OH271899 6.810 7.950 1.622 -0.4263 0.0498 -0.4273 +53431TIP3 H171900 6.735 7.904 1.661 -0.0802 0.3506 0.6168 +53431TIP3 H271901 6.843 8.006 1.692 -0.1917 1.1087 -1.3646 +53432TIP3 OH271902 4.591 0.072 20.443 -0.2004 -0.0030 -0.3538 +53432TIP3 H171903 4.564 -0.008 20.398 1.2113 -0.1088 -1.0781 +53432TIP3 H271904 4.587 0.140 20.376 0.0798 0.2238 -0.1412 +53433TIP3 OH271905 4.603 2.454 2.354 -0.6044 -0.0935 0.1069 +53433TIP3 H171906 4.610 2.484 2.263 0.2888 -0.6457 -0.0240 +53433TIP3 H271907 4.509 2.445 2.369 -0.7760 0.2432 -0.6856 +53434TIP3 OH271908 1.078 8.695 2.564 -0.6454 0.7939 -0.2048 +53434TIP3 H171909 1.146 8.757 2.537 -0.1924 0.3608 -0.0857 +53434TIP3 H271910 0.998 8.726 2.521 0.2063 -0.4147 -2.9282 +53435TIP3 OH271911 3.548 3.122 19.468 -0.1099 -0.1876 0.2717 +53435TIP3 H171912 3.594 3.134 19.384 -0.4541 1.9621 0.3461 +53435TIP3 H271913 3.460 3.092 19.443 0.0018 -0.2147 -0.0933 +53436TIP3 OH271914 0.235 5.171 -0.029 0.2343 -0.1290 0.0723 +53436TIP3 H171915 0.223 5.095 0.027 1.0625 -1.6183 -1.6692 +53436TIP3 H271916 0.295 5.228 0.019 -0.8817 -0.2573 1.6620 +53437TIP3 OH271917 5.392 8.867 22.448 0.4450 0.1425 -0.0236 +53437TIP3 H171918 5.428 8.953 22.426 1.1128 0.0306 0.5722 +53437TIP3 H271919 5.466 8.806 22.435 0.3758 -0.1456 0.8646 +53438TIP3 OH271920 6.636 10.464 0.239 0.2868 -0.1752 0.0162 +53438TIP3 H171921 6.665 10.555 0.226 0.2862 -0.2736 -0.7472 +53438TIP3 H271922 6.718 10.415 0.248 0.4003 -0.4308 -1.9906 +53439TIP3 OH271923 8.130 9.880 0.892 -0.2523 -0.5577 -0.7092 +53439TIP3 H171924 8.111 9.859 0.984 0.3339 0.8083 -0.2639 +53439TIP3 H271925 8.216 9.921 0.893 -0.1506 -0.6947 -1.9048 +53440TIP3 OH271926 3.698 5.863 3.101 -0.6349 -0.5460 0.1229 +53440TIP3 H171927 3.759 5.932 3.127 -0.9242 -0.3920 0.4041 +53440TIP3 H271928 3.693 5.805 3.177 -2.7807 0.8103 1.1203 +53441TIP3 OH271929 4.053 5.354 1.712 -0.5369 -0.3108 0.0713 +53441TIP3 H171930 4.081 5.394 1.795 -0.2437 0.3228 -0.3290 +53441TIP3 H271931 4.131 5.309 1.680 0.4974 2.4740 -1.6600 +53442TIP3 OH271932 6.881 10.727 22.602 -0.6688 0.3097 0.5178 +53442TIP3 H171933 6.933 10.746 22.524 -0.0165 -0.6247 0.7031 +53442TIP3 H271934 6.836 10.809 22.621 0.8258 1.1917 0.4178 +53443TIP3 OH271935 11.296 3.727 2.434 -0.3428 -0.1172 -0.1381 +53443TIP3 H171936 11.206 3.760 2.432 -0.4387 -0.3959 -1.6684 +53443TIP3 H271937 11.308 3.686 2.349 0.7081 -1.5353 0.6441 +53444TIP3 OH271938 0.217 8.281 19.660 0.5337 0.4329 0.1972 +53444TIP3 H171939 0.201 8.361 19.610 0.5607 0.2881 -0.0453 +53444TIP3 H271940 0.203 8.210 19.597 -2.9546 0.0351 1.2311 +53445TIP3 OH271941 5.476 0.378 3.431 0.2741 -0.0038 0.3450 +53445TIP3 H171942 5.383 0.388 3.452 0.3555 -1.1991 1.3933 +53445TIP3 H271943 5.500 0.293 3.468 2.0308 0.7247 0.9810 +53446TIP3 OH271944 9.911 2.934 1.260 -0.7654 0.0902 0.6250 +53446TIP3 H171945 9.883 3.009 1.314 -0.4744 0.3064 0.4786 +53446TIP3 H271946 9.844 2.868 1.275 -0.9714 0.3430 0.8395 +53447TIP3 OH271947 10.022 6.054 21.040 -0.8013 0.5965 0.5645 +53447TIP3 H171948 10.039 5.969 20.999 1.3866 1.1212 0.2636 +53447TIP3 H271949 10.023 6.036 21.134 -0.9147 0.2076 0.4934 +53448TIP3 OH271950 8.601 2.525 1.487 -0.1473 -0.5988 -0.0861 +53448TIP3 H171951 8.526 2.558 1.536 0.1104 -0.2337 0.0709 +53448TIP3 H271952 8.582 2.432 1.473 -0.4312 -0.6065 0.3225 +53449TIP3 OH271953 9.883 8.861 1.855 0.2437 0.2666 -0.1401 +53449TIP3 H171954 9.925 8.776 1.848 -1.8574 -0.8458 -0.0041 +53449TIP3 H271955 9.928 8.916 1.790 0.7534 -1.3294 -1.1831 +53450TIP3 OH271956 10.232 0.654 20.367 0.1082 0.1026 0.4101 +53450TIP3 H171957 10.274 0.569 20.354 -0.5074 -0.1968 0.3504 +53450TIP3 H271958 10.153 0.650 20.314 0.2362 0.8388 0.1458 +53451TIP3 OH271959 6.534 4.285 3.088 0.4405 0.4997 -0.0251 +53451TIP3 H171960 6.519 4.348 3.157 -2.3843 0.8389 -0.8254 +53451TIP3 H271961 6.494 4.324 3.010 0.8883 -1.1450 -1.1424 +53452TIP3 OH271962 8.804 1.148 1.463 -0.3581 -0.0831 -0.7410 +53452TIP3 H171963 8.817 1.169 1.370 -0.6672 -0.7115 -0.9294 +53452TIP3 H271964 8.713 1.118 1.469 -1.0467 1.9617 0.1438 +53453TIP3 OH271965 3.950 3.138 21.252 -0.9211 -0.2713 0.2877 +53453TIP3 H171966 4.027 3.150 21.307 -0.4541 1.0808 -0.6229 +53453TIP3 H271967 3.877 3.166 21.306 -0.4064 1.5926 0.0631 +53454TIP3 OH271968 3.959 0.714 1.852 -0.2657 0.4119 -0.0526 +53454TIP3 H171969 3.872 0.684 1.826 -0.0311 1.2493 -1.9561 +53454TIP3 H271970 3.950 0.810 1.859 0.1842 0.3884 1.1220 +53455TIP3 OH271971 4.569 4.533 1.851 0.4276 -0.1395 -0.6052 +53455TIP3 H171972 4.538 4.484 1.775 0.4989 -0.4066 -0.4628 +53455TIP3 H271973 4.492 4.540 1.908 -0.0288 1.3273 -1.3416 +53456TIP3 OH271974 0.613 4.001 22.418 -0.2633 -0.4867 0.3758 +53456TIP3 H171975 0.696 4.043 22.443 -1.0915 1.2119 0.3925 +53456TIP3 H271976 0.625 3.910 22.443 1.7390 -0.3613 0.0600 +53457TIP3 OH271977 6.392 9.984 2.686 -0.2468 0.2366 -0.6703 +53457TIP3 H171978 6.341 9.910 2.719 0.9159 0.1230 1.0269 +53457TIP3 H271979 6.474 9.944 2.656 1.0462 0.9141 1.7149 +53458TIP3 OH271980 0.431 1.395 0.241 -0.0097 0.5131 -0.0281 +53458TIP3 H171981 0.337 1.378 0.242 0.0086 0.3674 -0.5364 +53458TIP3 H271982 0.465 1.344 0.316 -0.1563 -0.5506 -0.6645 +53459TIP3 OH271983 5.593 9.801 0.378 -0.1785 -0.3464 0.2737 +53459TIP3 H171984 5.659 9.813 0.311 -0.0249 -1.7282 0.1499 +53459TIP3 H271985 5.509 9.806 0.331 -0.1481 0.6311 0.3085 +53460TIP3 OH271986 2.067 5.482 0.430 -0.1195 -0.7288 -0.0450 +53460TIP3 H171987 2.030 5.434 0.356 -2.2255 1.1113 -0.2955 +53460TIP3 H271988 2.120 5.551 0.390 -0.5098 -0.2963 0.1768 +53461TIP3 OH271989 4.936 7.524 4.577 0.3166 0.3246 -0.4714 +53461TIP3 H171990 4.926 7.431 4.600 -0.9643 0.6845 0.5123 +53461TIP3 H271991 4.864 7.568 4.620 0.6985 1.7597 -1.2153 +53462TIP3 OH271992 7.191 0.037 2.674 -0.0549 -0.1137 -0.0861 +53462TIP3 H171993 7.126 0.044 2.745 0.6441 1.4260 0.4461 +53462TIP3 H271994 7.226 -0.051 2.683 0.8799 0.4113 2.3240 +53463TIP3 OH271995 3.696 1.105 1.996 -0.1249 -0.1096 0.1509 +53463TIP3 H171996 3.649 1.134 2.074 -0.6093 0.0374 -0.1874 +53463TIP3 H271997 3.784 1.082 2.027 0.4998 2.2483 0.3900 +53464TIP3 OH271998 2.908 11.309 0.618 0.3180 0.3514 -0.6471 +53464TIP3 H171999 2.968 11.243 0.653 -0.2677 0.9122 1.5650 +53464TIP3 H272000 2.955 11.391 0.624 -0.2262 0.6258 -0.0347 +53465TIP3 OH272001 6.373 1.897 21.447 0.0413 -0.2607 -0.0629 +53465TIP3 H172002 6.344 1.805 21.448 -0.4724 -0.1235 -1.0445 +53465TIP3 H272003 6.296 1.946 21.418 0.9134 0.2249 -1.7050 +53466TIP3 OH272004 7.038 10.248 21.877 -0.4301 -0.3559 0.1562 +53466TIP3 H172005 7.087 10.287 21.805 0.2928 -2.5958 -0.6275 +53466TIP3 H272006 7.082 10.280 21.956 -0.3163 0.9363 -0.3991 +53467TIP3 OH272007 8.790 10.595 0.281 -0.9160 -0.2982 -0.3409 +53467TIP3 H172008 8.843 10.542 0.222 0.4154 1.3823 -0.7588 +53467TIP3 H272009 8.710 10.545 0.294 -2.0341 -0.1144 -4.8715 +53468TIP3 OH272010 0.866 11.266 2.291 -0.1924 -0.2573 0.5213 +53468TIP3 H172011 0.903 11.180 2.269 -0.7970 -0.2848 -0.4166 +53468TIP3 H272012 0.778 11.264 2.256 0.6927 1.7719 -2.1212 +53469TIP3 OH272013 3.641 11.007 21.345 0.3995 0.2461 -0.3884 +53469TIP3 H172014 3.721 11.010 21.294 0.5518 2.7456 -0.1328 +53469TIP3 H272015 3.573 11.037 21.285 0.2405 1.2707 0.2842 +53470TIP3 OH272016 4.229 5.156 21.561 -0.0227 -0.3105 -0.1068 +53470TIP3 H172017 4.243 5.097 21.635 1.0467 1.1827 0.9347 +53470TIP3 H272018 4.135 5.174 21.562 -0.0349 -0.3917 0.8190 +53471TIP3 OH272019 2.758 5.253 1.748 0.0484 0.0999 -0.1782 +53471TIP3 H172020 2.757 5.173 1.800 -0.7271 -2.3562 -3.6304 +53471TIP3 H272021 2.849 5.263 1.721 0.2967 0.9032 0.9005 +53472TIP3 OH272022 4.234 3.084 1.903 0.1918 0.4237 0.1531 +53472TIP3 H172023 4.147 3.071 1.940 0.1123 -0.2701 -0.2714 +53472TIP3 H272024 4.220 3.086 1.808 0.6889 -0.0920 0.0661 +53473TIP3 OH272025 6.893 6.374 0.779 0.2988 0.2060 0.2466 +53473TIP3 H172026 6.815 6.377 0.723 0.3694 -0.9749 0.0663 +53473TIP3 H272027 6.945 6.448 0.750 -0.5322 0.7309 0.0390 +53474TIP3 OH272028 1.118 3.677 1.502 -0.2640 -0.1245 0.3960 +53474TIP3 H172029 1.162 3.602 1.543 -1.5930 -0.4316 1.3249 +53474TIP3 H272030 1.168 3.753 1.531 -0.5603 -0.4305 1.7918 +53475TIP3 OH272031 6.817 8.626 0.826 -0.3940 0.2846 -0.1749 +53475TIP3 H172032 6.735 8.669 0.851 1.3116 3.1074 1.0722 +53475TIP3 H272033 6.844 8.671 0.747 -0.4527 -1.2982 -1.1368 +53476TIP3 OH272034 3.809 10.377 0.333 0.3650 0.0806 0.3867 +53476TIP3 H172035 3.885 10.432 0.314 0.9091 -0.3028 1.3851 +53476TIP3 H272036 3.843 10.308 0.388 0.2275 -2.7053 -2.7098 +53477TIP3 OH272037 4.594 5.716 4.549 0.5539 0.4345 0.1046 +53477TIP3 H172038 4.557 5.763 4.624 0.0778 -0.8967 0.7291 +53477TIP3 H272039 4.685 5.699 4.574 -0.0924 -1.6763 1.2675 +53478TIP3 OH272040 11.037 2.005 20.801 -0.1508 0.0331 -0.2115 +53478TIP3 H172041 11.004 2.059 20.873 -2.1913 1.2863 -1.9658 +53478TIP3 H272042 11.086 2.066 20.745 2.1777 -1.0968 0.4676 +53479TIP3 OH272043 9.118 1.712 2.859 -0.3126 0.1354 -0.1519 +53479TIP3 H172044 9.137 1.618 2.861 0.9949 0.4002 0.9034 +53479TIP3 H272045 9.053 1.722 2.789 -0.8780 -1.6171 0.0938 +53480TIP3 OH272046 7.290 9.401 1.528 0.2835 0.1940 0.4369 +53480TIP3 H172047 7.250 9.318 1.501 -0.7926 0.7430 0.2972 +53480TIP3 H272048 7.383 9.389 1.510 -0.0948 -0.2796 -1.4402 +53481TIP3 OH272049 4.128 8.629 1.654 0.2380 -0.1313 -0.0876 +53481TIP3 H172050 4.184 8.666 1.586 1.2178 0.2593 0.8979 +53481TIP3 H272051 4.153 8.537 1.658 0.8417 0.0456 0.3622 +53482TIP3 OH272052 1.499 0.310 22.505 0.1885 0.3544 -0.4272 +53482TIP3 H172053 1.530 0.365 22.433 -0.9339 0.3196 -0.9645 +53482TIP3 H272054 1.409 0.339 22.519 0.5472 0.7294 1.3405 +53483TIP3 OH272055 0.972 10.378 2.172 -0.0373 0.2148 -0.4307 +53483TIP3 H172056 1.007 10.464 2.195 -1.4424 1.5631 -2.9909 +53483TIP3 H272057 0.907 10.395 2.104 -2.0124 -2.6742 0.5404 +53484TIP3 OH272058 7.122 2.507 22.958 0.2963 -0.2600 0.2660 +53484TIP3 H172059 7.158 2.425 22.992 -0.7077 -1.7220 -1.9699 +53484TIP3 H272060 7.177 2.528 22.882 -0.4462 0.2433 -0.1437 +53485TIP3 OH272061 6.808 0.723 20.602 0.3491 0.4005 -0.2216 +53485TIP3 H172062 6.879 0.783 20.582 0.4567 1.6372 3.2581 +53485TIP3 H272063 6.745 0.775 20.652 0.4010 -2.2433 2.8985 +53486TIP3 OH272064 1.729 4.542 22.192 -0.5601 0.3368 -0.1841 +53486TIP3 H172065 1.730 4.576 22.282 -0.2715 0.6934 -0.3215 +53486TIP3 H272066 1.710 4.449 22.203 0.6223 0.1313 0.3393 +53487TIP3 OH272067 4.960 6.931 2.070 -0.4513 0.0902 0.4635 +53487TIP3 H172068 5.019 6.946 1.996 -1.4925 0.9861 -0.2039 +53487TIP3 H272069 5.009 6.871 2.128 0.1527 -1.1071 -1.2115 +53488TIP3 OH272070 10.792 9.893 22.438 0.0621 -0.0129 -0.3092 +53488TIP3 H172071 10.729 9.965 22.432 -1.5070 -1.2526 0.6372 +53488TIP3 H272072 10.751 9.822 22.389 -0.3005 -1.5121 2.0434 +53489TIP3 OH272073 4.855 3.143 2.583 0.3956 -0.2371 0.4431 +53489TIP3 H172074 4.932 3.098 2.616 0.3457 -1.2776 -0.7970 +53489TIP3 H272075 4.781 3.095 2.621 0.3468 -1.0238 -0.6021 +53490TIP3 OH272076 4.733 10.701 0.462 -0.4954 -0.0320 0.1009 +53490TIP3 H172077 4.640 10.721 0.451 -0.8123 -1.7611 -0.6567 +53490TIP3 H272078 4.748 10.710 0.556 -1.0875 1.5463 0.0801 +53491TIP3 OH272079 1.366 11.340 23.581 -0.2141 0.1172 0.5957 +53491TIP3 H172080 1.343 11.332 23.488 -0.0707 0.2751 0.5467 +53491TIP3 H272081 1.370 11.434 23.597 -0.5312 0.0905 0.8383 +53492TIP3 OH272082 10.855 2.885 20.040 0.3117 -0.3793 -0.1899 +53492TIP3 H172083 10.787 2.944 20.074 0.9897 -0.0686 0.6698 +53492TIP3 H272084 10.859 2.904 19.946 0.0745 0.4875 -0.0330 +53493TIP3 OH272085 3.381 1.412 21.813 -0.3036 0.1566 0.5372 +53493TIP3 H172086 3.391 1.318 21.802 1.6836 0.4623 -0.7090 +53493TIP3 H272087 3.374 1.424 21.908 0.5390 -1.1712 0.7983 +53494TIP3 OH272088 8.695 11.392 21.430 -0.6239 -0.3145 0.7597 +53494TIP3 H172089 8.635 11.432 21.366 -0.0985 -0.0185 0.4476 +53494TIP3 H272090 8.660 11.304 21.442 -0.3170 -0.6425 -0.5152 +53495TIP3 OH272091 10.908 6.567 0.779 0.0235 -0.3198 -0.2189 +53495TIP3 H172092 10.998 6.595 0.796 -0.1086 1.2625 -1.8221 +53495TIP3 H272093 10.859 6.599 0.855 0.8593 -1.7294 0.9696 +53496TIP3 OH272094 0.487 4.204 23.456 0.0252 0.4623 0.1140 +53496TIP3 H172095 0.475 4.289 23.415 -1.1811 0.9672 1.4151 +53496TIP3 H272096 0.527 4.223 23.541 2.5148 -0.5516 -0.7384 +53497TIP3 OH272097 9.219 8.982 21.772 0.1420 -0.3577 0.5132 +53497TIP3 H172098 9.245 8.928 21.847 -1.6556 -0.3320 1.1994 +53497TIP3 H272099 9.133 8.947 21.746 0.4698 -0.0065 -1.2083 +53498TIP3 OH272100 7.579 1.059 0.666 0.3961 0.1665 -0.0848 +53498TIP3 H172101 7.523 1.009 0.725 -0.3959 1.0645 -0.0610 +53498TIP3 H272102 7.573 1.149 0.696 -0.1126 0.6682 -1.5804 +53499TIP3 OH272103 9.357 9.334 20.883 0.0351 -0.0179 -0.0986 +53499TIP3 H172104 9.313 9.260 20.841 1.2104 0.0138 -1.4858 +53499TIP3 H272105 9.312 9.345 20.967 -0.3799 -2.0764 -0.0065 +53500TIP3 OH272106 6.754 7.233 20.993 -0.5707 0.4806 -0.2548 +53500TIP3 H172107 6.771 7.192 21.078 -2.6765 2.0202 1.0171 +53500TIP3 H272108 6.695 7.172 20.949 0.8598 -0.5266 -0.8559 +53501TIP3 OH272109 10.956 1.190 0.413 0.0294 -0.1289 0.4277 +53501TIP3 H172110 11.016 1.151 0.477 0.0944 -1.0282 -0.1603 +53501TIP3 H272111 10.879 1.215 0.464 1.0771 1.5121 1.2941 +53502TIP3 OH272112 4.591 9.599 3.235 0.3641 -0.0343 0.4942 +53502TIP3 H172113 4.544 9.515 3.236 1.9489 -0.9737 1.1125 +53502TIP3 H272114 4.591 9.626 3.143 2.7856 -2.5325 -0.3921 +53503TIP3 OH272115 1.452 2.871 1.269 0.7880 -0.3237 0.2588 +53503TIP3 H172116 1.415 2.928 1.336 0.5097 -1.4462 1.0877 +53503TIP3 H272117 1.390 2.799 1.262 0.8910 -0.3145 -1.1083 +53504TIP3 OH272118 6.054 0.061 1.479 0.0997 -0.1453 -0.1505 +53504TIP3 H172119 6.062 0.057 1.384 1.6402 0.7481 -0.0950 +53504TIP3 H272120 6.134 0.019 1.512 -1.0472 -1.6950 0.7939 +53505TIP3 OH272121 10.051 0.078 21.956 -0.1694 0.0817 0.0728 +53505TIP3 H172122 10.053 0.017 22.029 -0.1465 -0.7127 -0.5767 +53505TIP3 H272123 10.135 0.124 21.959 -0.1250 -0.0273 0.4715 +53506TIP3 OH272124 8.748 3.860 23.050 -0.2316 0.1785 -0.2827 +53506TIP3 H172125 8.824 3.918 23.060 -1.1637 1.5631 -0.8293 +53506TIP3 H272126 8.785 3.772 23.045 1.3696 0.8438 -0.8468 +53507TIP3 OH272127 3.378 4.666 1.593 -0.2101 0.8705 -0.6677 +53507TIP3 H172128 3.415 4.729 1.655 -1.2310 0.5298 0.3228 +53507TIP3 H272129 3.397 4.703 1.507 -0.0592 2.1009 -0.1302 +53508TIP3 OH272130 6.040 10.830 20.267 -0.0339 0.1512 0.8369 +53508TIP3 H172131 6.086 10.914 20.266 -1.3938 0.9777 -2.2522 +53508TIP3 H272132 5.948 10.852 20.259 -0.5110 -1.6317 0.9911 +53509TIP3 OH272133 2.819 7.188 0.332 0.4097 -0.0598 0.3474 +53509TIP3 H172134 2.767 7.267 0.346 -0.4631 -0.0813 -2.3421 +53509TIP3 H272135 2.908 7.219 0.321 0.2152 0.4513 0.1992 +53510TIP3 OH272136 0.167 11.523 3.229 -0.0669 0.1185 -0.6339 +53510TIP3 H172137 0.097 11.491 3.172 1.0653 0.1957 -2.1149 +53510TIP3 H272138 0.124 11.538 3.313 -1.4532 -1.5867 -0.9739 +53511TIP3 OH272139 4.891 0.293 1.665 -1.0372 0.0356 0.1285 +53511TIP3 H172140 4.893 0.382 1.700 0.8124 0.5564 -1.1508 +53511TIP3 H272141 4.972 0.253 1.695 -1.8100 -1.2348 0.6209 +53512TIP3 OH272142 8.877 1.191 3.014 -0.1198 -0.3522 0.1583 +53512TIP3 H172143 8.829 1.122 3.060 0.3230 -1.5917 -1.1666 +53512TIP3 H272144 8.834 1.272 3.040 -1.1520 -1.1885 1.1550 +53513TIP3 OH272145 8.413 10.894 16.079 -0.3457 -0.5091 -0.1431 +53513TIP3 H172146 8.386 10.894 16.170 -3.1800 1.4539 -0.8748 +53513TIP3 H272147 8.450 10.806 16.065 -1.2739 -1.3930 2.4601 +53514TIP3 OH272148 0.298 1.407 3.500 0.2845 0.8270 0.3478 +53514TIP3 H172149 0.295 1.311 3.495 0.3846 0.8629 -0.5245 +53514TIP3 H272150 0.292 1.426 3.594 -2.8888 0.0786 0.3964 +53515TIP3 OH272151 9.864 0.870 2.371 0.3461 0.1554 0.3363 +53515TIP3 H172152 9.828 0.871 2.282 -1.6478 2.7990 1.0347 +53515TIP3 H272153 9.793 0.835 2.425 0.3300 1.4951 1.2357 +53516TIP3 OH272154 2.320 0.394 22.609 0.3872 -0.3339 -0.1494 +53516TIP3 H172155 2.327 0.299 22.593 0.5671 -0.3438 -0.0131 +53516TIP3 H272156 2.283 0.400 22.697 1.2361 -0.2795 0.2113 +53517TIP3 OH272157 5.742 4.155 22.810 0.2370 0.6176 0.8543 +53517TIP3 H172158 5.754 4.117 22.897 0.2732 -1.3464 0.0476 +53517TIP3 H272159 5.830 4.156 22.772 0.3517 2.2256 1.1082 +53518TIP3 OH272160 11.624 1.417 19.228 -0.6336 -0.2697 0.4003 +53518TIP3 H172161 11.670 1.383 19.151 0.2535 0.5645 0.5561 +53518TIP3 H272162 11.653 1.507 19.236 -1.4479 -0.0662 1.1678 +53519TIP3 OH272163 4.723 1.700 12.185 -0.1921 0.1873 0.0396 +53519TIP3 H172164 4.647 1.665 12.232 0.9307 -1.2093 0.8879 +53519TIP3 H272165 4.757 1.768 12.244 -0.1318 0.0385 0.1765 +53520TIP3 OH272166 4.970 8.676 1.390 0.0062 0.1586 0.1200 +53520TIP3 H172167 4.968 8.708 1.480 0.3420 -0.7694 0.4594 +53520TIP3 H272168 4.992 8.754 1.338 -1.5147 1.0123 0.6786 +53521TIP3 OH272169 9.633 3.101 1.616 -0.4671 0.0347 0.1583 +53521TIP3 H172170 9.614 3.107 1.710 -0.9175 1.0825 0.0128 +53521TIP3 H272171 9.595 3.180 1.579 0.4780 0.0607 -0.7884 +53522TIP3 OH272172 6.553 5.934 0.136 0.4453 0.2123 -0.0185 +53522TIP3 H172173 6.579 5.926 0.228 0.1015 -0.1643 0.0515 +53522TIP3 H272174 6.466 5.974 0.140 -1.0076 -2.6276 0.0344 +53523TIP3 OH272175 6.288 8.330 2.697 0.6391 0.1173 -0.9612 +53523TIP3 H172176 6.355 8.287 2.644 1.0360 0.2468 -0.5680 +53523TIP3 H272177 6.223 8.262 2.714 1.3039 -0.3537 -0.2728 +53524TIP3 OH272178 0.021 8.443 22.036 0.5553 0.4457 -0.2675 +53524TIP3 H172179 -0.031 8.521 22.053 0.7773 0.4748 0.2776 +53524TIP3 H272180 0.110 8.475 22.024 0.7067 0.2487 0.2935 +53525TIP3 OH272181 3.603 1.343 0.179 0.1041 0.4880 -0.2317 +53525TIP3 H172182 3.613 1.309 0.090 0.3544 1.9881 -0.8070 +53525TIP3 H272183 3.512 1.373 0.183 -0.6653 -1.7162 0.8503 +53526TIP3 OH272184 3.729 6.379 20.985 -0.4280 -0.5589 -0.1735 +53526TIP3 H172185 3.721 6.330 21.067 -0.5296 -1.1080 -0.5062 +53526TIP3 H272186 3.738 6.311 20.918 -0.5434 -0.1171 -0.6389 +53527TIP3 OH272187 7.096 10.261 21.141 -0.3369 0.1594 -0.8575 +53527TIP3 H172188 7.085 10.167 21.122 1.4399 0.0045 -1.3317 +53527TIP3 H272189 7.188 10.269 21.168 -0.2229 1.8923 -1.6348 +53528TIP3 OH272190 4.417 2.993 20.735 0.1202 0.5918 -0.2788 +53528TIP3 H172191 4.370 3.003 20.652 -0.8171 -0.3183 0.1170 +53528TIP3 H272192 4.387 3.067 20.788 -1.5711 -0.4244 0.2656 +53529TIP3 OH272193 10.759 7.506 2.071 -0.0638 -0.0653 -0.3635 +53529TIP3 H172194 10.818 7.435 2.046 -0.7475 -1.0362 0.7011 +53529TIP3 H272195 10.811 7.563 2.127 -0.4959 -1.7373 1.8494 +53530TIP3 OH272196 6.900 3.256 1.398 -0.2469 0.1736 0.1165 +53530TIP3 H172197 6.856 3.307 1.330 -1.1275 1.4125 1.5515 +53530TIP3 H272198 6.829 3.218 1.449 0.3925 -2.1993 -0.6326 +53531TIP3 OH272199 3.299 6.183 1.342 0.4663 -0.3874 -0.9645 +53531TIP3 H172200 3.389 6.209 1.359 -0.3575 1.2071 1.4057 +53531TIP3 H272201 3.248 6.264 1.348 -1.3627 -1.4997 -0.3251 +53532TIP3 OH272202 5.474 8.867 0.977 -0.0577 0.3203 0.2737 +53532TIP3 H172203 5.388 8.850 0.938 -0.0974 -0.3473 0.6423 +53532TIP3 H272204 5.513 8.935 0.921 -0.2813 -0.3245 -0.6810 +53533TIP3 OH272205 11.459 0.597 1.695 0.0506 -1.0194 -0.2322 +53533TIP3 H172206 11.536 0.553 1.659 0.3055 -0.7380 -0.0394 +53533TIP3 H272207 11.490 0.684 1.719 -0.2446 -1.0150 0.1592 +53534TIP3 OH272208 10.497 6.286 0.217 -0.6397 0.6495 0.5495 +53534TIP3 H172209 10.592 6.283 0.206 -0.7178 -0.2962 0.1147 +53534TIP3 H272210 10.468 6.196 0.205 -1.5542 0.8620 1.0856 +53535TIP3 OH272211 11.041 7.982 3.404 -0.4775 -0.5727 -0.1548 +53535TIP3 H172212 11.000 7.913 3.352 0.7436 0.1904 -2.1983 +53535TIP3 H272213 11.135 7.962 3.402 -0.1893 0.6857 -0.0795 +53536TIP3 OH272214 1.775 10.333 21.892 -0.0686 0.5834 -0.4249 +53536TIP3 H172215 1.851 10.302 21.941 0.7997 0.7823 -1.5967 +53536TIP3 H272216 1.738 10.402 21.947 0.0612 -0.1179 0.5724 +53537TIP3 OH272217 4.164 1.214 22.528 0.3233 0.5741 0.2233 +53537TIP3 H172218 4.161 1.142 22.591 -1.1051 -1.2664 -1.7591 +53537TIP3 H272219 4.166 1.293 22.581 0.7731 -0.8913 2.5341 +53538TIP3 OH272220 6.208 6.854 2.520 0.2603 0.5088 0.1510 +53538TIP3 H172221 6.234 6.904 2.597 0.2701 -0.2350 0.6480 +53538TIP3 H272222 6.285 6.803 2.497 -0.4054 -0.9578 1.0295 +53539TIP3 OH272223 7.751 7.587 1.116 -0.2805 0.0439 -1.1318 +53539TIP3 H172224 7.718 7.637 1.041 -0.2561 0.4346 -0.8850 +53539TIP3 H272225 7.784 7.506 1.078 0.9778 0.8004 -1.7297 +53540TIP3 OH272226 4.453 4.633 20.861 -0.1467 0.2595 -0.2363 +53540TIP3 H172227 4.429 4.547 20.897 -0.6463 1.3374 2.2232 +53540TIP3 H272228 4.533 4.616 20.812 -0.0545 -1.5582 0.4429 +53541TIP3 OH272229 10.462 8.540 1.380 -0.1215 -0.3998 0.0382 +53541TIP3 H172230 10.432 8.579 1.463 -2.4799 1.3778 -1.4976 +53541TIP3 H272231 10.381 8.523 1.331 1.1943 0.4259 -2.6433 +53542TIP3 OH272232 6.629 4.606 4.127 0.1510 0.2230 0.2856 +53542TIP3 H172233 6.633 4.631 4.219 1.4281 0.7993 0.0987 +53542TIP3 H272234 6.542 4.568 4.115 -0.0367 0.1803 1.7151 +53543TIP3 OH272235 5.183 8.393 3.735 0.3502 -0.1080 -0.5858 +53543TIP3 H172236 5.134 8.339 3.797 1.2015 -2.4644 -1.8864 +53543TIP3 H272237 5.270 8.355 3.733 1.7435 2.7547 0.1324 +53544TIP3 OH272238 1.580 8.422 19.973 -0.1700 0.6784 -0.3866 +53544TIP3 H172239 1.645 8.453 19.910 0.2581 -1.1429 -0.8865 +53544TIP3 H272240 1.606 8.332 19.993 0.0425 1.3218 2.8452 +53545TIP3 OH272241 1.240 6.734 19.195 0.5018 -0.2141 0.0783 +53545TIP3 H172242 1.156 6.712 19.155 0.0922 0.3051 0.6518 +53545TIP3 H272243 1.295 6.760 19.121 -0.1191 0.3174 -0.2087 +53546TIP3 OH272244 8.861 6.858 20.086 0.0422 -0.1019 -0.0670 +53546TIP3 H172245 8.852 6.945 20.047 -0.2545 -0.0746 0.0664 +53546TIP3 H272246 8.899 6.805 20.016 -2.6289 -0.6321 -1.2310 +53547TIP3 OH272247 10.559 5.761 23.471 -0.4856 0.5529 0.3630 +53547TIP3 H172248 10.593 5.833 23.418 -1.6904 3.0051 2.6650 +53547TIP3 H272249 10.610 5.685 23.444 0.4525 2.0894 -2.6297 +53548TIP3 OH272250 10.207 6.947 0.246 0.0861 -0.0533 -0.3236 +53548TIP3 H172251 10.296 6.925 0.273 -0.3280 -0.9331 0.3661 +53548TIP3 H272252 10.177 6.870 0.197 -0.9096 -0.5414 0.9739 +53549TIP3 OH272253 8.680 8.581 3.527 -0.6180 -0.1413 -0.4473 +53549TIP3 H172254 8.726 8.498 3.514 1.2052 0.1603 2.8699 +53549TIP3 H272255 8.742 8.648 3.497 -0.8369 0.1033 -0.3599 +53550TIP3 OH272256 6.205 11.295 2.606 -0.6746 -0.0831 -0.4159 +53550TIP3 H172257 6.134 11.333 2.554 -1.7492 -1.3994 0.0275 +53550TIP3 H272258 6.167 11.283 2.693 0.2941 -0.2274 -0.0017 +53551TIP3 OH272259 9.846 4.016 -0.005 0.1465 -0.1995 0.6609 +53551TIP3 H172260 9.840 3.921 0.003 3.0939 -0.4334 1.4101 +53551TIP3 H272261 9.764 4.049 0.030 -0.8280 -2.4414 0.6421 +53552TIP3 OH272262 7.675 4.577 21.989 -0.1631 0.0539 -0.0575 +53552TIP3 H172263 7.734 4.652 21.998 0.4571 -0.4084 -0.2030 +53552TIP3 H272264 7.721 4.505 22.033 -0.3139 -0.4684 -0.7306 +53553TIP3 OH272265 9.518 1.445 3.364 -0.1043 -0.8991 0.0134 +53553TIP3 H172266 9.543 1.390 3.437 1.4441 1.1248 1.1145 +53553TIP3 H272267 9.473 1.520 3.404 1.9403 0.9155 -0.8674 +53554TIP3 OH272268 0.182 4.745 0.839 0.5166 -0.0321 0.0018 +53554TIP3 H172269 0.125 4.710 0.771 -2.6590 1.0542 1.8826 +53554TIP3 H272270 0.268 4.706 0.821 -1.4766 -4.6136 -1.0385 +53555TIP3 OH272271 0.016 8.428 20.541 -0.2294 0.0370 0.4153 +53555TIP3 H172272 0.107 8.398 20.545 -0.2051 0.1699 0.8181 +53555TIP3 H272273 0.017 8.514 20.583 0.0169 1.4123 -2.1901 +53556TIP3 OH272274 5.989 0.393 2.092 0.2378 -0.2866 0.3003 +53556TIP3 H172275 6.002 0.394 2.187 0.4206 -3.7141 0.4364 +53556TIP3 H272276 6.050 0.458 2.058 0.2142 0.9616 2.4915 +53557TIP3 OH272277 3.170 2.300 1.090 0.5515 -0.2826 0.8314 +53557TIP3 H172278 3.105 2.367 1.071 1.1238 -0.1473 -0.8230 +53557TIP3 H272279 3.130 2.246 1.158 -1.2564 -0.1614 -0.0800 +53558TIP3 OH272280 4.431 5.097 23.502 0.6173 0.1848 -0.1054 +53558TIP3 H172281 4.504 5.157 23.491 0.8414 0.1013 0.8475 +53558TIP3 H272282 4.357 5.142 23.461 1.4822 -0.3949 -2.4729 +53559TIP3 OH272283 2.350 8.370 0.718 -0.0302 1.5032 -0.3653 +53559TIP3 H172284 2.403 8.409 0.788 -0.2380 0.7954 0.1925 +53559TIP3 H272285 2.263 8.361 0.756 -0.6670 2.9230 -1.3661 +53560TIP3 OH272286 7.087 6.485 2.739 0.4926 0.2681 -0.1851 +53560TIP3 H172287 7.007 6.462 2.692 -1.3254 2.6193 1.4987 +53560TIP3 H272288 7.077 6.445 2.825 2.4228 -1.5472 -0.7038 +53561TIP3 OH272289 0.659 1.529 22.274 0.2671 0.3201 -0.4014 +53561TIP3 H172290 0.610 1.552 22.194 -1.4670 3.0795 1.2917 +53561TIP3 H272291 0.592 1.499 22.335 1.3955 -0.5471 0.4337 +53562TIP3 OH272292 5.432 6.390 0.982 -0.2602 0.1038 0.6082 +53562TIP3 H172293 5.350 6.438 0.979 -1.4261 -1.8493 -1.5685 +53562TIP3 H272294 5.489 6.435 0.919 -0.7504 -0.3091 -0.1453 +53563TIP3 OH272295 9.653 0.174 3.257 -0.7111 0.0150 -0.6471 +53563TIP3 H172296 9.731 0.227 3.276 -0.0337 -1.1866 0.0524 +53563TIP3 H272297 9.583 0.238 3.245 -0.0042 1.0679 0.5776 +53564TIP3 OH272298 5.723 1.164 23.365 0.1382 -0.0363 -0.0422 +53564TIP3 H172299 5.711 1.070 23.356 0.2668 -0.0821 0.2433 +53564TIP3 H272300 5.694 1.184 23.454 1.5506 -0.0550 0.4492 +53565TIP3 OH272301 4.744 8.471 1.383 0.2122 0.9643 -0.2303 +53565TIP3 H172302 4.788 8.555 1.393 0.2751 1.0107 -0.8504 +53565TIP3 H272303 4.746 8.454 1.289 1.1536 -0.2280 -0.0355 +53566TIP3 OH272304 2.271 7.669 2.982 0.0209 0.3171 -0.6224 +53566TIP3 H172305 2.348 7.623 3.016 0.6324 1.2769 -0.6535 +53566TIP3 H272306 2.197 7.624 3.022 0.6604 0.3000 0.6049 +53567TIP3 OH272307 6.839 7.979 21.555 0.2379 0.7934 -0.1077 +53567TIP3 H172308 6.852 8.065 21.515 -0.3519 1.3369 0.8363 +53567TIP3 H272309 6.913 7.968 21.614 1.8658 -0.6064 -2.2621 +53568TIP3 OH272310 0.614 1.128 1.021 0.0328 -0.1684 0.0915 +53568TIP3 H172311 0.651 1.104 1.106 -0.4060 -0.4399 0.2078 +53568TIP3 H272312 0.617 1.047 0.970 0.9589 0.1544 -0.4071 +53569TIP3 OH272313 5.003 5.162 20.123 -0.0933 0.1195 0.0285 +53569TIP3 H172314 5.067 5.094 20.103 1.4283 1.0280 1.5860 +53569TIP3 H272315 4.920 5.127 20.090 0.8827 -1.8452 -0.4850 +53570TIP3 OH272316 7.968 0.531 3.357 -0.1116 0.2995 -0.1475 +53570TIP3 H172317 7.983 0.610 3.305 -1.1176 0.2395 -0.5486 +53570TIP3 H272318 8.051 0.515 3.401 0.4332 0.9600 -0.9106 +53571TIP3 OH272319 0.997 4.734 20.520 0.4949 -0.1987 0.2454 +53571TIP3 H172320 0.975 4.726 20.427 1.0814 0.0821 0.0757 +53571TIP3 H272321 1.060 4.806 20.524 0.1660 0.0627 0.9126 +53572TIP3 OH272322 5.704 4.217 23.377 0.1522 0.7163 -0.3741 +53572TIP3 H172323 5.703 4.124 23.396 -0.3491 0.9747 0.9643 +53572TIP3 H272324 5.622 4.234 23.331 0.7188 0.3394 -1.5751 +53573TIP3 OH272325 5.069 7.440 2.925 -0.0561 0.4134 -0.4967 +53573TIP3 H172326 4.996 7.378 2.925 0.5884 -0.3878 -1.6957 +53573TIP3 H272327 5.142 7.391 2.963 -0.2161 1.3509 1.1138 +53574TIP3 OH272328 2.461 11.350 2.517 0.0916 0.2809 0.2402 +53574TIP3 H172329 2.513 11.345 2.437 -0.1224 0.4153 0.0940 +53574TIP3 H272330 2.373 11.375 2.488 -0.1428 -0.2879 0.4534 +53575TIP3 OH272331 6.787 1.018 2.974 -0.1080 -0.1658 -0.4155 +53575TIP3 H172332 6.788 1.005 2.879 0.7835 0.7741 -0.5479 +53575TIP3 H272333 6.717 1.082 2.988 0.9141 1.0338 -0.6450 +53576TIP3 OH272334 11.078 2.747 1.574 0.0272 -0.4800 0.1785 +53576TIP3 H172335 11.050 2.834 1.546 -0.8481 -0.8075 -0.0048 +53576TIP3 H272336 11.056 2.743 1.667 -1.4102 -1.0534 -0.1604 +53577TIP3 OH272337 10.915 6.275 2.106 -0.5410 0.5522 0.3803 +53577TIP3 H172338 10.997 6.301 2.147 0.6116 -0.4229 -1.1944 +53577TIP3 H272339 10.927 6.182 2.087 -0.9056 0.9929 -2.3249 +53578TIP3 OH272340 8.008 8.996 2.661 -0.4429 0.0300 0.0080 +53578TIP3 H172341 8.101 8.986 2.680 -0.2588 1.9038 0.2382 +53578TIP3 H272342 8.003 9.002 2.566 -0.4458 -0.9729 -0.0645 +53579TIP3 OH272343 10.770 6.891 22.042 -0.0340 0.2467 0.3309 +53579TIP3 H172344 10.858 6.853 22.043 -0.9852 -2.1917 -0.5348 +53579TIP3 H272345 10.746 6.894 21.950 -1.3474 -0.4102 0.6308 +53580TIP3 OH272346 0.237 1.540 22.333 0.4607 -0.5277 -0.1837 +53580TIP3 H172347 0.219 1.499 22.248 0.3274 0.6215 -0.7220 +53580TIP3 H272348 0.195 1.625 22.329 0.4144 -0.4676 1.0680 +53581TIP3 OH272349 2.036 7.234 2.837 -0.2052 0.4540 0.1783 +53581TIP3 H172350 1.954 7.280 2.857 -0.2648 0.4449 -0.0510 +53581TIP3 H272351 2.094 7.257 2.910 -0.8759 -0.7022 1.1114 +53582TIP3 OH272352 6.008 4.153 20.423 0.1837 0.4924 -1.0466 +53582TIP3 H172353 5.926 4.201 20.414 -0.2422 -0.1295 -0.5596 +53582TIP3 H272354 6.002 4.082 20.359 0.3346 0.4285 -0.9918 +53583TIP3 OH272355 0.619 4.924 21.436 -0.2630 0.4116 0.3157 +53583TIP3 H172356 0.554 4.912 21.367 -0.5012 -0.5221 0.6749 +53583TIP3 H272357 0.693 4.870 21.409 0.0257 0.7964 0.3296 +53584TIP3 OH272358 1.080 5.441 21.063 -0.2016 -0.5700 -0.2426 +53584TIP3 H172359 0.999 5.398 21.091 -0.5762 0.3246 0.0716 +53584TIP3 H272360 1.082 5.429 20.968 -0.8989 -0.2781 -0.2979 +53585TIP3 OH272361 7.750 10.015 12.511 0.4223 0.1672 -0.2486 +53585TIP3 H172362 7.671 10.050 12.471 -0.2509 -1.0567 -0.0583 +53585TIP3 H272363 7.804 9.986 12.437 0.1500 -0.0882 -0.3512 +53586TIP3 OH272364 9.436 10.219 1.071 0.3109 -0.1557 -0.1338 +53586TIP3 H172365 9.408 10.156 1.137 -0.8376 0.1030 -0.3647 +53586TIP3 H272366 9.473 10.165 1.001 -0.4941 -0.5759 -0.2468 +53587TIP3 OH272367 9.924 8.851 4.161 0.2985 0.5994 0.3514 +53587TIP3 H172368 9.852 8.789 4.171 0.3847 -0.1805 -2.9132 +53587TIP3 H272369 9.910 8.915 4.231 -3.4599 0.4059 -0.0238 +53588TIP3 OH272370 3.124 6.600 0.969 0.1225 0.1369 -0.5189 +53588TIP3 H172371 3.060 6.570 1.033 -1.4510 -0.5760 -2.3211 +53588TIP3 H272372 3.160 6.520 0.931 1.1064 0.5453 -0.4828 +53589TIP3 OH272373 2.486 6.774 1.882 0.0795 0.0763 0.2747 +53589TIP3 H172374 2.582 6.768 1.880 0.1430 0.9194 0.4096 +53589TIP3 H272375 2.468 6.860 1.920 -0.7364 -0.0336 0.1615 +53590TIP3 OH272376 7.441 8.439 2.733 -0.5171 0.1813 -0.1290 +53590TIP3 H172377 7.488 8.520 2.712 -0.9986 0.2188 -1.0880 +53590TIP3 H272378 7.495 8.369 2.696 -1.2489 0.2324 -1.3296 +53591TIP3 OH272379 4.737 3.943 2.385 -0.0918 0.6275 0.5381 +53591TIP3 H172380 4.659 3.890 2.402 2.1862 -2.9398 0.8983 +53591TIP3 H272381 4.732 3.963 2.292 -1.9032 1.3820 0.7592 +53592TIP3 OH272382 9.283 0.442 1.390 0.3499 -0.7397 0.1369 +53592TIP3 H172383 9.244 0.440 1.477 -0.7681 0.2153 -0.3131 +53592TIP3 H272384 9.329 0.359 1.382 -1.2132 -1.7159 0.8721 +53593TIP3 OH272385 11.335 4.111 1.154 0.2371 -0.0282 -1.0055 +53593TIP3 H172386 11.320 4.200 1.122 0.7233 0.3570 -0.1980 +53593TIP3 H272387 11.268 4.098 1.221 -0.4190 -0.6219 -1.7508 +53594TIP3 OH272388 7.112 5.091 1.312 -0.4837 0.1904 -0.3590 +53594TIP3 H172389 7.098 5.102 1.218 2.5763 -0.2585 -0.9804 +53594TIP3 H272390 7.134 4.998 1.321 -0.2068 0.3520 0.6973 +53595TIP3 OH272391 10.528 10.150 1.282 -0.1086 -0.3518 0.0412 +53595TIP3 H172392 10.461 10.099 1.328 0.3244 -0.6100 0.3997 +53595TIP3 H272393 10.610 10.125 1.325 0.3987 -1.0648 -1.2828 +53596TIP3 OH272394 11.711 0.812 2.967 0.4563 -0.0418 0.3265 +53596TIP3 H172395 11.622 0.832 2.995 -0.4170 -1.3663 -1.2957 +53596TIP3 H272396 11.714 0.840 2.875 1.1852 -1.4072 -0.0966 +53597TIP3 OH272397 8.553 11.396 0.880 -0.2847 0.3148 0.0865 +53597TIP3 H172398 8.558 11.319 0.936 -1.4140 0.5517 0.5523 +53597TIP3 H272399 8.644 11.415 0.857 0.0981 -0.5177 0.8379 +53598TIP3 OH272400 7.992 7.074 19.248 0.1120 0.2349 -0.1027 +53598TIP3 H172401 7.961 6.986 19.270 0.7303 0.4123 1.5617 +53598TIP3 H272402 8.087 7.070 19.261 -0.0773 1.6932 2.0324 +53599TIP3 OH272403 6.958 5.095 1.067 0.4595 0.3536 0.0509 +53599TIP3 H172404 6.883 5.064 1.118 0.3206 1.1728 0.3617 +53599TIP3 H272405 6.956 5.042 0.988 -0.1515 0.0178 0.2785 +53600TIP3 OH272406 4.490 2.436 22.655 -0.6576 0.3622 -0.7586 +53600TIP3 H172407 4.433 2.360 22.640 0.0115 0.0500 -1.7944 +53600TIP3 H272408 4.575 2.399 22.676 0.1315 0.7534 -2.9551 +53601TIP3 OH272409 3.757 8.262 1.284 0.0114 -0.4110 0.6315 +53601TIP3 H172410 3.776 8.183 1.234 -1.6323 0.0323 -0.7754 +53601TIP3 H272411 3.662 8.269 1.285 0.0963 1.2685 1.1782 +53602TIP3 OH272412 5.779 7.319 0.330 0.6148 0.0978 0.2681 +53602TIP3 H172413 5.758 7.376 0.403 -2.5171 -0.0914 -0.3707 +53602TIP3 H272414 5.758 7.231 0.361 0.7784 -0.1606 -0.3335 +53603TIP3 OH272415 0.051 6.178 18.922 0.1898 0.4035 0.6490 +53603TIP3 H172416 0.043 6.255 18.978 -0.6063 0.2012 0.8243 +53603TIP3 H272417 0.080 6.212 18.837 1.0369 0.7518 1.0694 +53604TIP3 OH272418 2.307 2.770 22.743 -0.7064 -0.2080 0.6346 +53604TIP3 H172419 2.301 2.762 22.838 -0.8228 0.3136 0.6739 +53604TIP3 H272420 2.391 2.732 22.721 0.7654 2.3890 1.2984 +53605TIP3 OH272421 7.104 6.917 20.867 0.1259 -0.0993 0.1217 +53605TIP3 H172422 7.187 6.878 20.838 -0.1034 -0.8154 0.4024 +53605TIP3 H272423 7.099 6.896 20.960 -0.6219 -0.5339 -0.0087 +53606TIP3 OH272424 9.212 3.456 1.004 0.4529 -0.0453 -0.0571 +53606TIP3 H172425 9.143 3.506 1.048 0.1398 1.9799 -2.6012 +53606TIP3 H272426 9.215 3.372 1.051 -2.5758 0.4163 1.1984 +53607TIP3 OH272427 5.377 8.718 21.885 -0.2476 0.5075 -0.0881 +53607TIP3 H172428 5.299 8.686 21.840 0.3723 1.2003 -1.7421 +53607TIP3 H272429 5.365 8.692 21.976 -1.7098 -0.6845 -0.5858 +53608TIP3 OH272430 2.932 3.810 0.482 -0.3863 0.1100 0.4688 +53608TIP3 H172431 2.876 3.885 0.467 0.2978 0.6287 0.4686 +53608TIP3 H272432 2.929 3.796 0.577 -1.0513 -0.2977 0.3968 +53609TIP3 OH272433 0.591 7.189 1.215 -0.0545 0.0875 -0.5889 +53609TIP3 H172434 0.577 7.127 1.143 0.6059 -0.2002 -0.4852 +53609TIP3 H272435 0.530 7.161 1.282 -0.5712 0.2630 -0.9805 +53610TIP3 OH272436 3.025 5.579 0.611 -0.1328 -0.5531 0.0778 +53610TIP3 H172437 3.006 5.501 0.559 -3.1657 -0.7078 1.1895 +53610TIP3 H272438 2.981 5.650 0.565 1.0269 0.1810 0.0715 +53611TIP3 OH272439 0.387 2.142 20.295 0.0192 0.4907 -0.1392 +53611TIP3 H172440 0.480 2.153 20.274 -0.2632 -2.3091 -3.8794 +53611TIP3 H272441 0.351 2.230 20.288 2.0834 1.3858 -0.3908 +53612TIP3 OH272442 0.353 4.613 2.399 -0.1067 0.2733 0.4280 +53612TIP3 H172443 0.401 4.548 2.346 2.5229 2.0804 0.4170 +53612TIP3 H272444 0.332 4.567 2.480 1.3688 -0.7372 0.2750 +53613TIP3 OH272445 0.186 0.025 2.849 -0.1844 0.9028 -0.3048 +53613TIP3 H172446 0.223 -0.059 2.877 -0.3452 0.8151 -0.3545 +53613TIP3 H272447 0.242 0.052 2.776 -0.3165 0.6883 -0.4880 +53614TIP3 OH272448 5.100 10.587 19.947 -0.0283 -0.3398 0.3248 +53614TIP3 H172449 5.160 10.554 19.880 -1.2065 -1.0441 -0.4149 +53614TIP3 H272450 5.103 10.521 20.017 2.2473 1.0451 1.6980 +53615TIP3 OH272451 0.740 5.929 20.364 -0.2286 -1.0064 -0.0667 +53615TIP3 H172452 0.646 5.945 20.354 -0.2776 -1.4376 -0.3548 +53615TIP3 H272453 0.769 5.994 20.427 0.0835 1.8420 -2.8752 +53616TIP3 OH272454 11.067 4.247 22.215 -0.4110 0.0781 -0.2046 +53616TIP3 H172455 11.093 4.326 22.263 -1.9213 0.1999 0.4449 +53616TIP3 H272456 11.019 4.194 22.279 0.8361 -1.5340 -0.5444 +53617TIP3 OH272457 3.164 11.347 21.226 0.6573 0.2757 -0.0851 +53617TIP3 H172458 3.091 11.285 21.212 0.4765 0.1221 1.3588 +53617TIP3 H272459 3.152 11.413 21.158 0.1619 -0.6386 -0.9277 +53618TIP3 OH272460 9.421 1.841 3.268 -0.1741 -0.2705 0.0124 +53618TIP3 H172461 9.337 1.804 3.240 -0.3826 0.4768 -0.3716 +53618TIP3 H272462 9.457 1.775 3.328 -0.8499 -0.7779 -0.1226 +53619TIP3 OH272463 10.658 8.619 21.739 -0.2715 -0.1200 -0.3908 +53619TIP3 H172464 10.703 8.534 21.747 0.1466 0.1650 0.3651 +53619TIP3 H272465 10.604 8.624 21.818 0.2995 0.6615 -0.0430 +53620TIP3 OH272466 6.787 6.992 2.289 0.3450 0.7243 -0.0766 +53620TIP3 H172467 6.796 6.899 2.266 -0.3304 0.3664 1.0197 +53620TIP3 H272468 6.822 6.999 2.378 0.8612 1.6276 -0.3387 +53621TIP3 OH272469 2.038 2.057 0.095 0.1886 0.5599 0.5250 +53621TIP3 H172470 1.971 2.008 0.047 1.7091 -0.6748 -0.4198 +53621TIP3 H272471 2.067 2.124 0.032 0.7676 0.2383 0.4466 +53622TIP3 OH272472 9.142 10.942 1.866 0.2985 0.3456 0.1420 +53622TIP3 H172473 9.066 10.991 1.836 -0.3288 -0.5833 0.1903 +53622TIP3 H272474 9.157 10.973 1.955 0.4627 1.0888 -0.1330 +53623TIP3 OH272475 6.517 5.191 3.076 -0.3743 0.0305 0.3807 +53623TIP3 H172476 6.526 5.284 3.100 -0.0952 0.1860 -0.3040 +53623TIP3 H272477 6.428 5.168 3.102 0.1884 -0.0666 2.4012 +53624TIP3 OH272478 3.777 0.456 20.725 0.2382 -0.6802 0.2538 +53624TIP3 H172479 3.707 0.435 20.787 -0.6701 -0.7768 -0.7719 +53624TIP3 H272480 3.852 0.406 20.756 -0.3389 -1.1041 1.0030 +53625TIP3 OH272481 7.946 7.421 21.675 -0.0476 -0.0030 -0.2661 +53625TIP3 H172482 7.911 7.338 21.643 0.5006 0.1554 -1.3223 +53625TIP3 H272483 7.922 7.484 21.607 -1.7380 1.0256 1.2058 +53626TIP3 OH272484 7.607 1.779 20.547 0.4313 0.4599 0.6006 +53626TIP3 H172485 7.639 1.868 20.558 0.4131 0.5805 -0.3002 +53626TIP3 H272486 7.614 1.761 20.454 -1.1621 0.1287 0.5041 +53627TIP3 OH272487 8.751 5.100 3.892 0.0326 0.0427 -0.4038 +53627TIP3 H172488 8.730 5.156 3.817 0.6184 -0.9648 -1.3631 +53627TIP3 H272489 8.749 5.158 3.967 -1.5206 0.8975 -1.0607 +53628TIP3 OH272490 8.538 7.964 1.809 0.1088 -0.3499 -0.5524 +53628TIP3 H172491 8.462 8.021 1.818 -0.0291 -0.6861 0.6089 +53628TIP3 H272492 8.502 7.875 1.816 0.5189 -0.5301 -0.7037 +53629TIP3 OH272493 4.588 6.741 1.654 -0.3377 0.6161 -1.0927 +53629TIP3 H172494 4.528 6.667 1.647 0.1687 0.3245 -3.0084 +53629TIP3 H272495 4.603 6.769 1.564 -0.3149 2.9292 -0.4451 +53630TIP3 OH272496 11.338 11.505 20.190 0.5267 0.4969 0.3187 +53630TIP3 H172497 11.271 11.489 20.256 0.6145 -0.4351 0.1870 +53630TIP3 H272498 11.301 11.573 20.134 -0.2119 0.1517 0.3803 +53631TIP3 OH272499 3.829 0.457 0.275 0.2753 -0.5555 0.6320 +53631TIP3 H172500 3.778 0.377 0.266 0.6940 -0.5630 -3.3221 +53631TIP3 H272501 3.789 0.502 0.350 -2.8516 -2.4386 0.2859 +53632TIP3 OH272502 5.936 9.600 4.326 -0.3115 -0.7959 0.4723 +53632TIP3 H172503 5.980 9.542 4.264 0.8200 -0.6926 1.1562 +53632TIP3 H272504 5.983 9.683 4.319 -0.1850 -0.7759 1.4298 +53633TIP3 OH272505 11.352 4.437 3.430 0.0009 0.0159 0.0262 +53633TIP3 H172506 11.344 4.418 3.524 1.1231 2.0318 0.6037 +53633TIP3 H272507 11.293 4.511 3.416 0.2799 0.1022 -0.7224 +53634TIP3 OH272508 4.228 3.971 21.267 -0.2147 -0.1558 -0.2735 +53634TIP3 H172509 4.298 3.998 21.326 -0.0451 -1.0632 -0.0457 +53634TIP3 H272510 4.243 4.022 21.187 -1.1235 1.9671 0.8129 +53635TIP3 OH272511 4.085 11.507 3.262 0.6932 0.0301 -0.0354 +53635TIP3 H172512 4.105 11.586 3.312 -0.7483 -0.4788 1.4264 +53635TIP3 H272513 4.103 11.435 3.322 -0.1371 -0.6459 -0.5684 +53636TIP3 OH272514 3.277 11.402 20.763 -0.7302 -0.0534 0.3482 +53636TIP3 H172515 3.286 11.398 20.858 0.2099 -1.8799 0.2144 +53636TIP3 H272516 3.355 11.359 20.729 -1.8294 -0.9128 -1.2208 +53637TIP3 OH272517 4.703 3.533 0.420 -0.0852 0.4463 0.1028 +53637TIP3 H172518 4.700 3.505 0.512 0.9663 0.1502 0.0692 +53637TIP3 H272519 4.645 3.609 0.416 -0.3517 0.3030 0.9565 +53638TIP3 OH272520 8.503 4.104 2.917 0.3136 -0.3890 -0.6368 +53638TIP3 H172521 8.424 4.150 2.889 1.9149 1.9528 -1.6109 +53638TIP3 H272522 8.529 4.053 2.840 0.4976 -0.0349 -0.8147 +53639TIP3 OH272523 10.315 9.815 21.307 -0.2002 0.1071 -0.3451 +53639TIP3 H172524 10.245 9.763 21.269 0.5388 -0.9304 -0.3385 +53639TIP3 H272525 10.395 9.768 21.282 0.3735 0.0952 1.4237 +53640TIP3 OH272526 7.880 5.315 3.852 -0.5669 -0.3744 0.0159 +53640TIP3 H172527 7.792 5.338 3.821 -1.2141 -0.2154 1.8322 +53640TIP3 H272528 7.867 5.236 3.904 -0.2579 1.3833 2.9832 +53641TIP3 OH272529 6.094 1.992 2.863 0.0862 0.3006 -0.1843 +53641TIP3 H172530 6.078 1.913 2.915 -0.3343 0.0836 -0.6321 +53641TIP3 H272531 6.183 2.018 2.886 -0.3603 0.6812 1.2459 +53642TIP3 OH272532 9.095 11.313 1.621 -0.1033 0.1119 0.6358 +53642TIP3 H172533 9.167 11.375 1.624 0.7758 -0.8832 3.6896 +53642TIP3 H272534 9.136 11.227 1.609 -0.9482 -0.3046 0.5854 +53643TIP3 OH272535 3.083 4.926 1.960 -0.1837 -0.0994 -0.0378 +53643TIP3 H172536 3.136 4.850 1.980 2.5638 1.2788 -1.5708 +53643TIP3 H272537 3.037 4.904 1.879 1.2307 0.0932 -0.9265 +53644TIP3 OH272538 2.146 5.534 2.296 0.7862 -0.0997 0.4898 +53644TIP3 H172539 2.068 5.493 2.332 1.1355 -0.5142 0.7951 +53644TIP3 H272540 2.215 5.469 2.309 0.8107 -0.5512 -1.5411 +53645TIP3 OH272541 6.464 2.694 1.408 -0.0970 0.1415 -0.1457 +53645TIP3 H172542 6.520 2.623 1.377 0.0670 0.0202 0.4151 +53645TIP3 H272543 6.466 2.686 1.503 -1.8165 -0.4725 -0.1138 +53646TIP3 OH272544 8.303 2.492 2.966 -0.1834 -0.4579 0.2042 +53646TIP3 H172545 8.214 2.476 2.935 0.1518 -1.5323 -0.2280 +53646TIP3 H272546 8.328 2.575 2.926 -0.5424 -0.7646 -0.6758 +53647TIP3 OH272547 0.694 4.980 1.842 -0.4581 -0.2626 -0.5269 +53647TIP3 H172548 0.648 5.059 1.870 1.4316 0.0475 2.1224 +53647TIP3 H272549 0.668 4.914 1.906 0.0603 -1.0452 -1.1064 +53648TIP3 OH272550 1.454 4.143 21.704 -0.3077 -0.5108 0.4412 +53648TIP3 H172551 1.465 4.179 21.792 0.9150 0.6880 -0.1597 +53648TIP3 H272552 1.543 4.120 21.676 -0.7652 -1.6160 -0.1984 +53649TIP3 OH272553 8.544 9.082 20.670 0.7517 0.1286 -0.2764 +53649TIP3 H172554 8.590 9.044 20.596 1.1513 -1.8751 0.9208 +53649TIP3 H272555 8.603 9.068 20.745 -0.6682 -0.1024 0.8398 +53650TIP3 OH272556 5.147 10.317 20.765 0.1690 0.5076 0.7372 +53650TIP3 H172557 5.186 10.282 20.846 1.5932 1.7698 0.6435 +53650TIP3 H272558 5.222 10.350 20.715 -0.7265 0.0177 -0.9796 +53651TIP3 OH272559 2.689 9.323 19.716 -0.0366 0.4086 0.2409 +53651TIP3 H172560 2.626 9.302 19.647 -0.1300 1.5732 -0.0419 +53651TIP3 H272561 2.635 9.357 19.788 0.0939 -0.4660 0.7782 +53652TIP3 OH272562 5.653 8.257 21.108 0.1944 0.0179 0.3656 +53652TIP3 H172563 5.680 8.197 21.178 0.2401 -1.0810 -0.5515 +53652TIP3 H272564 5.584 8.310 21.147 0.3208 -0.4675 1.2857 +53653TIP3 OH272565 4.067 0.774 21.845 0.0197 0.4408 0.0678 +53653TIP3 H172566 4.006 0.702 21.859 -1.3105 1.6668 0.7975 +53653TIP3 H272567 4.085 0.772 21.751 -0.3681 -0.5314 0.0039 +53654TIP3 OH272568 7.222 0.675 22.738 0.5173 -0.2851 0.3564 +53654TIP3 H172569 7.257 0.761 22.760 0.6060 -0.6312 1.6540 +53654TIP3 H272570 7.226 0.626 22.821 0.4092 -1.5104 -0.3454 +53655TIP3 OH272571 4.716 4.235 21.172 -0.1385 0.1502 0.4234 +53655TIP3 H172572 4.767 4.158 21.145 0.9052 1.1039 -0.4233 +53655TIP3 H272573 4.717 4.293 21.096 -1.8035 0.5768 0.6840 +53656TIP3 OH272574 4.003 7.719 3.294 0.5611 -0.1823 0.1759 +53656TIP3 H172575 4.009 7.813 3.275 -0.0656 -0.2820 -0.5679 +53656TIP3 H272576 3.911 7.698 3.276 1.1241 -1.3317 -1.5203 +53657TIP3 OH272577 8.464 2.941 22.188 0.1224 0.6079 -0.1102 +53657TIP3 H172578 8.424 2.855 22.197 -1.1288 1.0170 -1.4060 +53657TIP3 H272579 8.535 2.928 22.125 -0.5502 0.6548 -0.8910 +53658TIP3 OH272580 4.708 0.039 0.214 -0.1241 0.2701 0.1729 +53658TIP3 H172581 4.743 0.128 0.219 -0.3765 0.3338 1.0953 +53658TIP3 H272582 4.770 -0.013 0.265 1.0809 -0.4625 -1.9355 +53659TIP3 OH272583 1.867 11.095 0.767 0.1531 -0.8391 0.4226 +53659TIP3 H172584 1.907 11.087 0.854 -0.8427 -0.6965 0.9139 +53659TIP3 H272585 1.780 11.057 0.777 0.5561 -2.1910 -0.9272 +53660TIP3 OH272586 5.463 4.141 21.614 0.3690 0.4424 0.1159 +53660TIP3 H172587 5.480 4.234 21.632 3.3650 -0.3919 2.3053 +53660TIP3 H272588 5.390 4.119 21.672 0.9945 0.9919 1.1456 +53661TIP3 OH272589 6.076 5.057 3.374 -0.8969 0.0564 0.6741 +53661TIP3 H172590 5.986 5.071 3.345 -0.5574 -0.1675 -0.5076 +53661TIP3 H272591 6.074 4.973 3.419 -1.5802 0.7560 2.0149 +53662TIP3 OH272592 10.638 8.129 1.503 -0.2314 -0.4636 0.1241 +53662TIP3 H172593 10.632 8.151 1.596 0.4799 -1.3057 0.3776 +53662TIP3 H272594 10.720 8.169 1.474 -1.4576 1.6408 -0.6924 +53663TIP3 OH272595 9.844 11.473 22.081 0.4939 -0.1053 -0.1125 +53663TIP3 H172596 9.939 11.480 22.069 0.5537 -0.0460 0.3663 +53663TIP3 H272597 9.810 11.458 21.993 0.7791 1.6314 -0.5564 +53664TIP3 OH272598 10.175 1.239 0.282 -0.0845 0.4628 -0.3633 +53664TIP3 H172599 10.221 1.322 0.266 0.6082 0.0396 -0.6358 +53664TIP3 H272600 10.130 1.221 0.199 0.2259 0.2846 -0.4941 +53665TIP3 OH272601 11.389 9.958 22.382 -0.4165 0.4360 -0.9854 +53665TIP3 H172602 11.298 9.951 22.409 -0.4574 0.3045 -1.1572 +53665TIP3 H272603 11.437 9.903 22.445 -0.4525 0.5184 -0.8853 +53666TIP3 OH272604 0.143 7.479 1.673 0.9043 -0.1919 0.3882 +53666TIP3 H172605 0.127 7.407 1.735 0.3941 0.9890 1.6786 +53666TIP3 H272606 0.221 7.522 1.707 0.6847 0.3977 0.1478 +53667TIP3 OH272607 6.857 11.543 22.136 0.0191 -0.1203 -0.0953 +53667TIP3 H172608 6.844 11.528 22.230 -1.0223 0.5548 -0.1134 +53667TIP3 H272609 6.888 11.634 22.131 2.6821 -0.9475 -0.2372 +53668TIP3 OH272610 4.070 3.698 19.184 0.4947 0.2613 0.0234 +53668TIP3 H172611 4.027 3.713 19.100 2.0021 -0.5118 -0.9273 +53668TIP3 H272612 4.146 3.756 19.183 0.4207 0.3863 0.9464 +53669TIP3 OH272613 5.489 2.219 21.574 -0.4132 0.3556 0.3146 +53669TIP3 H172614 5.427 2.175 21.515 -1.2697 2.0746 -0.1371 +53669TIP3 H272615 5.575 2.185 21.548 -0.8381 0.5726 -1.4925 +53670TIP3 OH272616 2.251 3.363 1.648 -0.4964 -0.0184 0.4437 +53670TIP3 H172617 2.239 3.452 1.615 0.3783 0.2970 0.9373 +53670TIP3 H272618 2.334 3.334 1.609 -1.4709 -1.1852 -0.8987 +53671TIP3 OH272619 5.116 8.173 5.094 -0.0518 0.2547 -0.1049 +53671TIP3 H172620 5.118 8.267 5.076 0.2801 0.0825 -1.0246 +53671TIP3 H272621 5.102 8.167 5.189 2.9898 1.2595 0.5055 +53672TIP3 OH272622 5.591 2.477 21.562 -0.3320 0.1557 -0.3943 +53672TIP3 H172623 5.529 2.404 21.555 -0.0902 -0.3714 2.1891 +53672TIP3 H272624 5.537 2.556 21.552 -1.1275 -0.3271 0.0409 +53673TIP3 OH272625 2.296 5.645 23.096 -0.2032 0.3015 -0.2821 +53673TIP3 H172626 2.361 5.604 23.039 0.7261 1.3580 -0.0250 +53673TIP3 H272627 2.337 5.646 23.183 -1.0987 -0.1875 0.1552 +53674TIP3 OH272628 0.606 7.410 22.504 0.5325 0.4048 -0.2448 +53674TIP3 H172629 0.559 7.369 22.576 -0.7717 -1.6565 -2.1305 +53674TIP3 H272630 0.573 7.500 22.502 -0.6295 0.0259 0.7041 +53675TIP3 OH272631 6.492 6.627 19.963 0.4963 0.8445 -0.1336 +53675TIP3 H172632 6.563 6.674 19.920 1.2427 0.9378 1.1679 +53675TIP3 H272633 6.533 6.583 20.037 -0.1468 -1.8953 -1.2710 +53676TIP3 OH272634 8.793 2.621 2.538 0.1429 -0.5221 0.2599 +53676TIP3 H172635 8.824 2.575 2.616 -2.6189 -0.5718 1.4642 +53676TIP3 H272636 8.799 2.713 2.560 -0.7489 -0.5387 0.6315 +53677TIP3 OH272637 8.301 1.943 0.546 0.7401 0.0193 0.2702 +53677TIP3 H172638 8.356 2.009 0.589 0.6229 -0.6221 1.4243 +53677TIP3 H272639 8.284 1.877 0.613 -0.0982 -0.6222 -0.5378 +53678TIP3 OH272640 0.618 1.267 2.952 0.3128 -0.0959 0.8765 +53678TIP3 H172641 0.702 1.264 2.997 0.9916 0.4496 -0.3049 +53678TIP3 H272642 0.602 1.177 2.924 2.1680 0.2737 -1.7562 +53679TIP3 OH272643 7.143 5.842 22.685 -0.2770 0.5574 0.3349 +53679TIP3 H172644 7.079 5.894 22.637 0.7170 1.6409 0.1281 +53679TIP3 H272645 7.222 5.896 22.685 0.5723 -0.6474 0.7696 +53680TIP3 OH272646 7.244 5.106 2.637 -0.1357 -0.4098 -0.4067 +53680TIP3 H172647 7.322 5.055 2.660 -1.3936 -1.6506 1.3850 +53680TIP3 H272648 7.228 5.085 2.545 2.0651 0.5102 -1.0628 +53681TIP3 OH272649 7.748 3.017 23.414 -0.5538 -0.5852 -0.2564 +53681TIP3 H172650 7.655 3.038 23.418 -0.8514 -1.7783 -0.5350 +53681TIP3 H272651 7.773 3.005 23.505 0.0849 2.6292 0.1344 +53682TIP3 OH272652 3.915 6.259 20.439 0.4698 0.0578 0.4267 +53682TIP3 H172653 3.967 6.179 20.441 -0.1596 -0.4200 -0.8900 +53682TIP3 H272654 3.918 6.292 20.528 -0.4947 -2.2289 1.3810 +53683TIP3 OH272655 7.465 10.490 22.665 -0.8821 0.0340 0.1478 +53683TIP3 H172656 7.523 10.551 22.619 -1.0436 1.1001 1.3184 +53683TIP3 H272657 7.386 10.486 22.611 -0.7491 0.6199 -0.0934 +53684TIP3 OH272658 10.896 11.062 0.927 -1.1232 0.3281 0.7708 +53684TIP3 H172659 10.925 11.031 0.841 -3.1155 1.2201 -0.2870 +53684TIP3 H272660 10.949 11.012 0.989 3.7168 2.7942 -0.8681 +53685TIP3 OH272661 7.991 3.114 2.233 -0.2293 0.8258 0.1722 +53685TIP3 H172662 7.956 3.134 2.320 0.3816 1.3415 0.3070 +53685TIP3 H272663 8.002 3.199 2.191 1.1658 0.7156 0.2577 +53686TIP3 OH272664 7.759 2.444 2.577 0.0621 0.2477 -1.0702 +53686TIP3 H172665 7.825 2.504 2.543 1.3492 -0.0528 0.7527 +53686TIP3 H272666 7.759 2.371 2.515 1.2799 0.3578 -1.2261 +53687TIP3 OH272667 2.944 8.450 1.826 0.0669 0.2960 -0.1307 +53687TIP3 H172668 2.953 8.543 1.849 0.8347 0.2746 -0.3422 +53687TIP3 H272669 2.860 8.446 1.780 0.7494 1.1895 -1.5532 +53688TIP3 OH272670 5.551 3.478 20.361 0.6744 0.4312 -0.1194 +53688TIP3 H172671 5.474 3.509 20.313 -0.5275 -0.1371 1.3443 +53688TIP3 H272672 5.571 3.393 20.322 -0.6199 -0.2726 0.6768 +53689TIP3 OH272673 10.873 0.508 21.099 0.1796 0.2837 -0.4038 +53689TIP3 H172674 10.850 0.437 21.159 1.5285 0.0698 -0.0969 +53689TIP3 H272675 10.808 0.576 21.117 -0.1904 -0.2654 0.4134 +53690TIP3 OH272676 9.847 6.050 21.438 0.1306 0.1998 0.6425 +53690TIP3 H172677 9.845 6.142 21.464 -4.3509 0.3364 0.6118 +53690TIP3 H272678 9.757 6.031 21.411 0.8953 -4.1713 0.4692 +53691TIP3 OH272679 8.892 0.084 0.596 -0.6777 -0.1724 -0.0698 +53691TIP3 H172680 8.828 0.114 0.532 0.2195 -0.0894 -0.9360 +53691TIP3 H272681 8.977 0.111 0.561 0.0162 -2.0861 0.0125 +53692TIP3 OH272682 9.528 1.744 2.990 0.4502 -0.3945 0.8099 +53692TIP3 H172683 9.609 1.792 3.002 0.9407 -1.3921 1.6907 +53692TIP3 H272684 9.489 1.741 3.078 -0.9438 0.7261 0.2754 +53693TIP3 OH272685 1.792 3.169 1.257 0.0619 -0.3045 -0.1153 +53693TIP3 H172686 1.843 3.129 1.327 0.1368 -0.4985 -0.2819 +53693TIP3 H272687 1.707 3.188 1.298 -0.5114 -2.0129 -0.4338 +53694TIP3 OH272688 1.609 6.479 3.978 -0.4870 -0.6733 0.6478 +53694TIP3 H172689 1.574 6.457 3.891 -0.9085 0.2551 0.5731 +53694TIP3 H272690 1.568 6.562 4.000 -0.4979 -0.9803 1.8181 +53695TIP3 OH272691 10.246 11.593 2.678 0.0798 0.0171 -0.5028 +53695TIP3 H172692 10.296 11.548 2.746 -1.1364 -1.8118 -0.7491 +53695TIP3 H272693 10.162 11.612 2.719 0.5956 2.3052 -0.3607 +53696TIP3 OH272694 3.717 1.837 23.407 0.0747 -0.3314 -0.5949 +53696TIP3 H172695 3.769 1.784 23.468 1.5143 0.6882 -0.8767 +53696TIP3 H272696 3.775 1.909 23.383 -1.7735 1.3585 -0.2853 +53697TIP3 OH272697 5.877 4.620 2.057 -0.8980 0.4430 0.4632 +53697TIP3 H172698 5.889 4.602 2.150 -0.0427 -1.4501 0.0548 +53697TIP3 H272699 5.961 4.596 2.017 -2.0055 -1.1933 -1.0631 +53698TIP3 OH272700 9.024 4.008 1.314 -0.0689 -0.2349 -0.4119 +53698TIP3 H172701 8.962 3.993 1.385 1.0148 -0.8271 0.4436 +53698TIP3 H272702 8.972 4.051 1.246 -1.5757 -1.3073 -0.0135 +53699TIP3 OH272703 8.902 8.653 4.023 0.4052 0.0299 -0.5432 +53699TIP3 H172704 8.988 8.674 4.060 0.9021 -0.3666 -1.4414 +53699TIP3 H272705 8.871 8.737 3.988 -0.1463 0.4486 0.8715 +53700TIP3 OH272706 2.462 4.970 18.927 -0.1996 0.2513 -0.4406 +53700TIP3 H172707 2.488 5.053 18.888 -2.0369 0.5675 -1.0721 +53700TIP3 H272708 2.367 4.976 18.936 -0.1075 -0.7410 1.9414 +53701TIP3 OH272709 7.647 0.511 0.039 -0.1315 0.2638 0.2232 +53701TIP3 H172710 7.659 0.560 -0.042 -1.1031 -3.4102 -2.3845 +53701TIP3 H272711 7.599 0.570 0.097 -0.2503 2.7022 -2.2045 +53702TIP3 OH272712 9.311 10.293 0.476 -0.1472 0.1374 -0.0181 +53702TIP3 H172713 9.397 10.286 0.519 0.2188 3.3656 0.0488 +53702TIP3 H272714 9.323 10.250 0.392 1.3968 0.0908 0.1902 +53703TIP3 OH272715 10.565 6.033 3.710 -0.0646 -0.3164 0.5381 +53703TIP3 H172716 10.524 6.009 3.793 0.2631 0.5124 0.9604 +53703TIP3 H272717 10.503 6.093 3.669 -0.5440 -1.2759 -0.1520 +53704TIP3 OH272718 1.007 3.278 0.168 -0.4170 -0.5571 0.5884 +53704TIP3 H172719 0.971 3.366 0.160 1.1417 0.0417 -0.2623 +53704TIP3 H272720 0.932 3.223 0.192 -1.2385 1.1364 2.1254 +53705TIP3 OH272721 7.373 4.134 3.375 -1.1454 -0.4550 0.4472 +53705TIP3 H172722 7.417 4.149 3.292 -2.5154 0.3255 -0.1611 +53705TIP3 H272723 7.280 4.138 3.354 -1.5762 2.0781 2.3888 +53706TIP3 OH272724 -0.000 1.741 21.245 -0.2215 -0.3774 -0.7518 +53706TIP3 H172725 -0.067 1.718 21.181 -0.7220 0.7652 -0.6648 +53706TIP3 H272726 0.070 1.779 21.193 -0.1980 -0.3741 -0.7180 +53707TIP3 OH272727 5.912 3.524 21.194 0.1809 -0.2959 0.0855 +53707TIP3 H172728 5.858 3.505 21.271 -1.0463 0.5266 -0.5508 +53707TIP3 H272729 5.851 3.555 21.128 1.5564 1.6936 -0.3372 +53708TIP3 OH272730 10.555 0.118 1.358 0.7202 -0.3332 -0.3119 +53708TIP3 H172731 10.645 0.091 1.372 0.9236 -0.0417 -1.0257 +53708TIP3 H272732 10.524 0.143 1.445 1.6017 0.3929 -0.1948 +53709TIP3 OH272733 1.818 7.981 20.384 0.2755 -0.1814 0.1960 +53709TIP3 H172734 1.735 7.971 20.430 0.1810 0.8360 0.2667 +53709TIP3 H272735 1.834 7.895 20.345 0.6406 -1.3020 2.5911 +53710TIP3 OH272736 9.964 9.494 3.528 -0.1749 -0.5731 -0.1198 +53710TIP3 H172737 9.972 9.534 3.442 0.5290 -0.2690 0.0808 +53710TIP3 H272738 9.988 9.403 3.515 -0.0209 -0.5162 -0.2357 +53711TIP3 OH272739 3.461 3.911 23.196 0.2202 -0.3935 0.0633 +53711TIP3 H172740 3.398 3.840 23.183 0.6611 -1.1544 1.7675 +53711TIP3 H272741 3.427 3.983 23.142 -1.5228 -1.1347 0.0947 +53712TIP3 OH272742 9.142 10.742 21.024 0.1864 -0.4791 0.1424 +53712TIP3 H172743 9.080 10.806 20.988 0.4483 0.3801 1.1593 +53712TIP3 H272744 9.170 10.780 21.108 2.5348 -0.5346 -0.5291 +53713TIP3 OH272745 5.009 10.421 2.173 0.0112 -0.0167 0.2864 +53713TIP3 H172746 5.042 10.333 2.193 2.5938 1.1026 1.4170 +53713TIP3 H272747 4.972 10.414 2.085 0.2978 -2.2042 0.2934 +53714TIP3 OH272748 8.298 3.351 3.129 -0.3501 0.2576 -0.5655 +53714TIP3 H172749 8.247 3.359 3.049 -0.5092 0.0125 -0.4923 +53714TIP3 H272750 8.369 3.291 3.107 -1.2138 -0.9774 -0.1431 +53715TIP3 OH272751 2.619 9.508 21.385 -0.1379 -0.4880 0.5193 +53715TIP3 H172752 2.629 9.533 21.293 -1.4429 0.0452 0.4925 +53715TIP3 H272753 2.690 9.447 21.401 0.2433 -0.4332 -0.7908 +53716TIP3 OH272754 5.181 3.703 0.198 0.4572 0.2359 -0.0412 +53716TIP3 H172755 5.273 3.676 0.190 0.3210 0.1645 -1.6314 +53716TIP3 H272756 5.145 3.644 0.263 1.1162 -0.9128 -0.6870 +53717TIP3 OH272757 7.950 9.969 1.807 -0.2251 -0.0884 0.6326 +53717TIP3 H172758 8.001 9.906 1.757 -0.8008 0.6089 -0.8986 +53717TIP3 H272759 7.956 9.939 1.898 -0.5792 -2.4236 -0.0511 +53718TIP3 OH272760 2.588 1.649 1.657 -0.4403 -0.5292 -0.1607 +53718TIP3 H172761 2.512 1.649 1.716 -1.0009 0.2052 -0.8513 +53718TIP3 H272762 2.549 1.647 1.569 0.3680 -0.9204 -0.5154 +53719TIP3 OH272763 4.375 10.903 20.746 0.3448 0.0514 -0.5730 +53719TIP3 H172764 4.293 10.882 20.703 -0.2584 0.0859 0.5246 +53719TIP3 H272765 4.402 10.822 20.790 1.3959 -0.2291 -1.6847 +53720TIP3 OH272766 9.361 4.355 3.122 0.4403 0.2240 -0.5548 +53720TIP3 H172767 9.395 4.445 3.125 -0.1644 0.4782 -1.2506 +53720TIP3 H272768 9.361 4.332 3.030 -1.7415 0.4125 -0.6318 +53721TIP3 OH272769 2.146 3.243 23.237 -0.0004 -0.3718 -0.0526 +53721TIP3 H172770 2.202 3.217 23.164 1.6195 -0.9982 1.3258 +53721TIP3 H272771 2.178 3.329 23.263 -1.0842 0.1987 -0.5392 +53722TIP3 OH272772 4.448 8.908 2.877 0.0593 0.1360 -0.1140 +53722TIP3 H172773 4.363 8.869 2.897 -0.0682 -0.1011 -1.0684 +53722TIP3 H272774 4.448 8.991 2.925 0.2141 -0.8623 1.7093 +53723TIP3 OH272775 4.843 0.563 1.428 0.5421 0.8387 -0.7040 +53723TIP3 H172776 4.908 0.606 1.483 -1.2777 0.6024 1.8051 +53723TIP3 H272777 4.764 0.557 1.483 -1.2515 0.0337 -3.1551 +53724TIP3 OH272778 6.518 10.087 22.718 0.3402 -0.0314 -0.4561 +53724TIP3 H172779 6.613 10.092 22.709 0.4575 0.1748 0.7049 +53724TIP3 H272780 6.486 10.071 22.630 1.4466 0.0075 -0.8765 +53725TIP3 OH272781 4.387 3.691 19.530 -0.1505 0.9347 -0.1387 +53725TIP3 H172782 4.448 3.749 19.577 -1.0753 1.6266 0.2372 +53725TIP3 H272783 4.413 3.699 19.438 -0.6893 2.5170 -0.1849 +53726TIP3 OH272784 6.407 4.558 20.242 0.1347 -0.2179 -0.0018 +53726TIP3 H172785 6.439 4.646 20.225 -1.3809 0.3015 -0.3601 +53726TIP3 H272786 6.433 4.507 20.166 1.6603 -0.2933 0.5363 +53727TIP3 OH272787 0.160 9.383 3.773 0.6923 -0.1551 -0.0132 +53727TIP3 H172788 0.250 9.410 3.758 0.9300 -1.0017 -0.1822 +53727TIP3 H272789 0.146 9.310 3.712 0.0879 -0.4265 0.4342 +53728TIP3 OH272790 5.886 4.740 1.211 -0.0368 -0.3356 -0.2113 +53728TIP3 H172791 5.902 4.730 1.305 -0.1013 1.0804 -0.0303 +53728TIP3 H272792 5.898 4.652 1.175 -2.3141 -1.4570 1.4535 +53729TIP3 OH272793 0.353 0.717 0.176 0.8837 -0.6645 -0.1753 +53729TIP3 H172794 0.390 0.762 0.100 -0.6763 -1.6004 -1.5721 +53729TIP3 H272795 0.401 0.634 0.180 1.5427 -0.2631 0.4012 +53730TIP3 OH272796 10.480 11.166 2.141 -0.3584 0.2547 0.2573 +53730TIP3 H172797 10.449 11.257 2.143 -2.1365 -0.3205 0.7855 +53730TIP3 H272798 10.400 11.114 2.136 0.6346 -1.2920 -0.0517 +53731TIP3 OH272799 10.953 8.542 22.266 0.1304 -0.5279 0.1329 +53731TIP3 H172800 10.926 8.491 22.342 -1.8655 1.5307 0.8910 +53731TIP3 H272801 11.012 8.483 22.218 -1.1570 -3.1038 1.5049 +53732TIP3 OH272802 3.567 5.420 0.471 0.0482 -0.3742 0.1585 +53732TIP3 H172803 3.612 5.473 0.405 -0.2667 1.6138 1.4545 +53732TIP3 H272804 3.620 5.432 0.551 -1.4533 0.1077 1.1209 +53733TIP3 OH272805 6.909 1.994 0.326 0.4891 -0.2318 -0.1485 +53733TIP3 H172806 6.913 1.898 0.327 0.6382 -0.2808 -1.9220 +53733TIP3 H272807 6.849 2.014 0.254 -0.5511 1.0179 1.0155 +53734TIP3 OH272808 9.245 6.045 2.711 -0.0423 -0.5402 -0.1204 +53734TIP3 H172809 9.159 6.007 2.729 -0.1568 -0.5440 -0.6758 +53734TIP3 H272810 9.244 6.065 2.617 0.7810 -1.1145 -0.2598 +53735TIP3 OH272811 7.889 5.682 1.576 -0.0591 0.6123 -0.0966 +53735TIP3 H172812 7.929 5.682 1.489 0.8304 1.2932 0.2984 +53735TIP3 H272813 7.961 5.704 1.636 -0.1704 -1.8079 1.0628 +53736TIP3 OH272814 10.115 1.613 1.823 -0.0476 0.4515 -0.1971 +53736TIP3 H172815 10.162 1.630 1.904 0.6902 -0.9013 -0.2993 +53736TIP3 H272816 10.179 1.632 1.754 0.9546 -2.7222 -0.3082 +53737TIP3 OH272817 3.802 2.979 19.666 -0.7112 0.2137 0.4323 +53737TIP3 H172818 3.858 2.983 19.588 -0.9089 -1.6048 0.1509 +53737TIP3 H272819 3.717 3.010 19.636 -0.2489 1.6474 0.5127 +53738TIP3 OH272820 6.662 6.997 23.152 -0.3402 -0.7255 -0.0694 +53738TIP3 H172821 6.691 6.911 23.121 0.1233 -1.6664 2.7189 +53738TIP3 H272822 6.657 7.050 23.073 -0.6594 -3.2983 -1.8940 +53739TIP3 OH272823 3.678 0.237 0.190 -0.2954 0.1034 0.0153 +53739TIP3 H172824 3.666 0.215 0.097 1.3195 0.0464 -0.1953 +53739TIP3 H272825 3.720 0.160 0.228 0.9902 0.9399 0.3203 +53740TIP3 OH272826 4.888 2.200 2.023 0.1245 -0.0177 -0.0130 +53740TIP3 H172827 4.815 2.182 1.965 0.7962 -1.0113 -0.5915 +53740TIP3 H272828 4.892 2.295 2.029 -1.0145 0.0533 -0.2049 +53741TIP3 OH272829 4.259 4.630 22.347 0.0726 -0.4959 0.3969 +53741TIP3 H172830 4.261 4.696 22.416 -0.7599 -0.5422 0.4741 +53741TIP3 H272831 4.168 4.625 22.321 0.4215 -0.2376 -0.9655 +53742TIP3 OH272832 2.884 6.921 21.175 0.1140 0.1037 -0.4108 +53742TIP3 H172833 2.800 6.886 21.204 0.3506 1.0698 1.6233 +53742TIP3 H272834 2.883 7.013 21.203 2.1702 -0.0760 0.4898 +53743TIP3 OH272835 7.229 7.017 21.672 0.2863 -0.1095 -0.2435 +53743TIP3 H172836 7.172 7.001 21.747 1.8787 -1.3651 0.7724 +53743TIP3 H272837 7.282 7.093 21.697 1.4264 -1.0591 0.3301 +53744TIP3 OH272838 5.898 8.399 2.902 0.6542 0.4582 -0.5644 +53744TIP3 H172839 5.902 8.389 2.997 1.2011 -1.1288 -0.7160 +53744TIP3 H272840 5.843 8.327 2.873 -0.2219 1.4395 -1.4002 +53745TIP3 OH272841 1.550 4.778 20.093 0.3716 -0.0634 0.0709 +53745TIP3 H172842 1.589 4.737 20.016 0.7723 -0.9908 0.7533 +53745TIP3 H272843 1.535 4.706 20.154 -1.4087 0.4245 0.2663 +53746TIP3 OH272844 8.684 7.463 3.164 -0.6108 -0.6094 0.4204 +53746TIP3 H172845 8.745 7.392 3.144 0.8522 0.9941 -1.1333 +53746TIP3 H272846 8.610 7.448 3.105 0.4465 0.0238 -1.1458 +53747TIP3 OH272847 8.216 10.690 2.812 0.0570 0.8511 0.1616 +53747TIP3 H172848 8.185 10.614 2.762 0.4355 0.5336 0.4090 +53747TIP3 H272849 8.311 10.691 2.798 0.3001 0.2340 1.5826 +53748TIP3 OH272850 3.553 7.686 2.742 0.2821 0.3277 0.0704 +53748TIP3 H172851 3.550 7.602 2.787 -0.5976 -1.1446 -2.5464 +53748TIP3 H272852 3.462 7.715 2.738 0.3856 0.5828 -0.5098 +53749TIP3 OH272853 5.726 4.215 0.742 -0.1175 0.3926 0.0217 +53749TIP3 H172854 5.720 4.183 0.832 -2.5288 -0.4837 -0.3658 +53749TIP3 H272855 5.688 4.303 0.745 0.1195 0.4988 -0.0835 +53750TIP3 OH272856 2.885 6.790 3.089 -0.4464 -0.0627 -0.1150 +53750TIP3 H172857 2.858 6.700 3.106 0.3220 0.0577 1.9712 +53750TIP3 H272858 2.980 6.789 3.095 -0.0446 0.1858 -4.0312 +53751TIP3 OH272859 2.316 1.821 3.673 -0.4528 -0.0119 -0.4504 +53751TIP3 H172860 2.404 1.842 3.702 0.0874 -2.3613 -0.1896 +53751TIP3 H272861 2.278 1.770 3.744 -1.8883 0.5825 -0.7452 +53752TIP3 OH272862 8.401 5.557 1.874 0.3345 0.0383 0.0668 +53752TIP3 H172863 8.467 5.496 1.907 -0.7892 -0.7095 0.9858 +53752TIP3 H272864 8.432 5.643 1.904 2.6109 0.1868 -2.3310 +53753TIP3 OH272865 0.481 6.318 0.835 -0.1678 0.7520 0.3741 +53753TIP3 H172866 0.461 6.225 0.833 1.3242 0.3883 -2.2829 +53753TIP3 H272867 0.568 6.323 0.875 0.6162 0.7182 -1.2243 +53754TIP3 OH272868 0.363 10.559 2.124 -0.6444 -0.4120 -0.2955 +53754TIP3 H172869 0.457 10.541 2.119 -0.5149 -0.2239 1.0821 +53754TIP3 H272870 0.355 10.650 2.095 -0.6598 -0.9893 -2.2310 +53755TIP3 OH272871 11.709 2.357 22.638 0.0477 0.4436 -0.1405 +53755TIP3 H172872 11.762 2.298 22.692 -1.1729 -1.5664 -0.9947 +53755TIP3 H272873 11.619 2.342 22.667 -0.2808 2.1775 -0.1739 +53756TIP3 OH272874 6.167 0.333 3.866 -0.3662 0.5539 0.5208 +53756TIP3 H172875 6.239 0.382 3.905 -0.7816 1.1139 0.6003 +53756TIP3 H272876 6.090 0.390 3.878 -0.8527 -0.1043 0.5939 +53757TIP3 OH272877 2.009 4.840 20.115 -0.1466 0.6864 0.4660 +53757TIP3 H172878 2.098 4.869 20.096 0.0590 -0.1697 0.0612 +53757TIP3 H272879 1.957 4.869 20.040 -0.3556 1.7827 1.0143 +53758TIP3 OH272880 10.268 7.933 23.027 0.0108 0.0022 0.5763 +53758TIP3 H172881 10.294 8.022 23.003 -2.8956 1.1110 1.1518 +53758TIP3 H272882 10.264 7.934 23.122 0.0705 -0.8117 0.5943 +53759TIP3 OH272883 4.495 8.626 4.319 -0.4481 0.1886 -0.3909 +53759TIP3 H172884 4.456 8.571 4.387 -0.7458 -0.0571 -0.7555 +53759TIP3 H272885 4.449 8.601 4.239 -0.6624 1.0487 -0.5443 +53760TIP3 OH272886 8.257 3.064 19.871 -0.3979 -0.0125 -0.1024 +53760TIP3 H172887 8.350 3.080 19.884 -0.4844 0.2698 0.1676 +53760TIP3 H272888 8.239 2.987 19.926 -0.8578 1.4416 1.8757 +53761TIP3 OH272889 7.527 6.057 2.014 -0.1217 0.2057 -0.0513 +53761TIP3 H172890 7.598 6.008 1.972 -0.3513 -0.6881 0.5677 +53761TIP3 H272891 7.477 5.990 2.061 -1.4381 0.7988 -0.5555 +53762TIP3 OH272892 1.982 7.787 0.017 0.5938 0.0196 -0.9861 +53762TIP3 H172893 2.005 7.696 -0.004 1.1686 -0.0322 -0.1475 +53762TIP3 H272894 2.023 7.804 0.102 0.1756 0.9466 -0.9569 +53763TIP3 OH272895 5.554 10.626 0.433 -0.0987 0.3268 -0.0032 +53763TIP3 H172896 5.526 10.574 0.507 -0.2783 1.9485 1.1231 +53763TIP3 H272897 5.636 10.585 0.404 0.8331 0.5959 2.1208 +53764TIP3 OH272898 9.017 6.570 21.970 -0.1850 -0.4394 0.0575 +53764TIP3 H172899 8.948 6.629 21.942 0.2824 0.1962 0.2197 +53764TIP3 H272900 8.971 6.493 22.003 -0.8191 0.0153 0.2580 +53765TIP3 OH272901 1.569 7.123 1.341 -0.1167 -0.0567 0.1811 +53765TIP3 H172902 1.599 7.046 1.389 0.1315 -0.1538 -0.1287 +53765TIP3 H272903 1.474 7.120 1.347 -0.1088 -0.4003 0.1493 +53766TIP3 OH272904 8.192 3.663 22.014 0.1895 0.2513 -0.1619 +53766TIP3 H172905 8.097 3.653 22.012 0.1648 0.3751 -2.5468 +53766TIP3 H272906 8.207 3.744 22.062 -0.5546 -1.8231 4.0968 +53767TIP3 OH272907 3.369 8.594 2.040 -0.2073 0.0761 0.2775 +53767TIP3 H172908 3.282 8.585 2.079 -1.0111 -0.8427 -1.6009 +53767TIP3 H272909 3.361 8.667 1.979 0.3065 -0.1074 -0.0130 +53768TIP3 OH272910 6.172 1.996 19.002 0.4690 -0.8638 -0.1858 +53768TIP3 H172911 6.267 2.000 18.994 0.7345 -1.8788 1.9064 +53768TIP3 H272912 6.154 2.033 19.088 -0.8049 -2.7492 0.4168 +53769TIP3 OH272913 2.510 6.347 21.639 0.1175 -0.1870 -0.1791 +53769TIP3 H172914 2.523 6.421 21.579 -1.8247 0.8252 0.5402 +53769TIP3 H272915 2.440 6.296 21.598 -0.3570 -0.1719 0.5924 +53770TIP3 OH272916 3.999 10.306 22.507 0.3313 -0.4684 -0.2699 +53770TIP3 H172917 3.931 10.334 22.446 -0.2432 -0.0250 0.5478 +53770TIP3 H272918 4.053 10.245 22.458 0.2438 0.3463 -1.4061 +53771TIP3 OH272919 10.861 11.055 0.372 -0.4551 0.4520 -0.2718 +53771TIP3 H172920 10.851 10.966 0.338 -1.7113 1.3456 -2.4565 +53771TIP3 H272921 10.952 11.078 0.355 0.0137 -0.5520 0.7643 +53772TIP3 OH272922 1.043 2.636 1.273 0.2730 -0.4537 0.1538 +53772TIP3 H172923 0.985 2.657 1.200 0.7914 0.7161 0.0551 +53772TIP3 H272924 1.029 2.708 1.335 0.6032 -0.8919 0.7464 +53773TIP3 OH272925 2.193 7.914 3.576 0.0477 -0.2502 0.0805 +53773TIP3 H172926 2.213 7.997 3.533 -0.0639 -0.1789 0.1641 +53773TIP3 H272927 2.269 7.897 3.632 -1.0812 1.2130 2.2079 +53774TIP3 OH272928 7.677 5.875 2.550 -0.3113 -0.1508 -0.6912 +53774TIP3 H172929 7.595 5.853 2.594 -0.2553 -0.8003 -0.8919 +53774TIP3 H272930 7.678 5.818 2.473 0.5461 -0.4958 -0.4402 +53775TIP3 OH272931 6.799 9.860 0.522 -0.4329 -0.1820 -0.4473 +53775TIP3 H172932 6.838 9.914 0.453 -1.9824 1.9588 0.2409 +53775TIP3 H272933 6.864 9.861 0.592 -0.5370 1.0910 -0.3389 +53776TIP3 OH272934 5.008 2.973 22.586 0.4954 0.5728 0.0545 +53776TIP3 H172935 4.922 3.015 22.587 0.2071 0.0348 -0.9437 +53776TIP3 H272936 5.011 2.924 22.668 -0.9888 -0.9901 -0.7495 +53777TIP3 OH272937 0.425 3.553 2.277 0.7008 -0.4562 -0.0218 +53777TIP3 H172938 0.393 3.532 2.365 -1.6701 -2.3964 -1.2165 +53777TIP3 H272939 0.438 3.648 2.278 0.1640 -0.3527 2.2355 +53778TIP3 OH272940 4.323 5.576 20.842 -0.2638 0.0541 -0.0363 +53778TIP3 H172941 4.320 5.637 20.768 3.0441 -1.5332 -1.6768 +53778TIP3 H272942 4.305 5.490 20.803 -0.1995 -0.6062 1.3305 +53779TIP3 OH272943 4.204 6.561 2.600 0.9971 0.3937 0.3288 +53779TIP3 H172944 4.174 6.639 2.554 0.3743 -0.7130 -1.2201 +53779TIP3 H272945 4.286 6.537 2.556 0.5025 -0.5721 -0.0837 +53780TIP3 OH272946 6.042 8.953 2.470 0.0731 0.2597 0.0922 +53780TIP3 H172947 6.024 8.984 2.559 -2.2080 -2.9321 0.9339 +53780TIP3 H272948 6.099 8.877 2.484 1.4171 0.9345 -1.4278 +53781TIP3 OH272949 10.149 9.144 22.899 0.1349 0.0437 -0.5137 +53781TIP3 H172950 10.146 9.052 22.926 0.3260 -0.4763 -2.1446 +53781TIP3 H272951 10.234 9.176 22.929 0.0382 -0.2822 0.1182 +53782TIP3 OH272952 10.647 1.190 1.934 -0.5218 0.2425 0.4955 +53782TIP3 H172953 10.662 1.220 2.024 -0.1690 -1.7620 1.1548 +53782TIP3 H272954 10.690 1.256 1.880 1.4600 0.2162 1.9082 +53783TIP3 OH272955 2.067 3.751 22.439 -0.1889 0.2134 -0.0690 +53783TIP3 H172956 2.079 3.674 22.494 0.3260 -0.1499 -0.6705 +53783TIP3 H272957 2.002 3.804 22.484 0.0771 -0.1711 0.7738 +53784TIP3 OH272958 0.589 6.708 22.610 -0.1523 0.0499 -0.1385 +53784TIP3 H172959 0.611 6.731 22.700 -2.0569 -3.0451 1.2810 +53784TIP3 H272960 0.671 6.716 22.562 1.2095 0.5612 2.1376 +53785TIP3 OH272961 7.276 7.849 1.158 0.5729 0.3385 0.5487 +53785TIP3 H172962 7.296 7.929 1.206 -0.5513 0.3420 1.0471 +53785TIP3 H272963 7.239 7.879 1.075 1.9915 0.3304 -0.1035 +53786TIP3 OH272964 1.875 5.984 0.859 0.2234 -0.4510 -0.2706 +53786TIP3 H172965 1.819 5.910 0.834 0.2857 -0.9540 0.9697 +53786TIP3 H272966 1.962 5.945 0.869 0.2561 -0.2304 0.3822 +53787TIP3 OH272967 5.017 8.372 1.882 -0.2835 0.1103 0.0300 +53787TIP3 H172968 5.051 8.284 1.871 0.1830 0.2539 0.3028 +53787TIP3 H272969 5.063 8.424 1.816 0.0998 0.3221 0.4583 +53788TIP3 OH272970 9.684 4.848 22.753 -0.1527 -0.0237 0.2744 +53788TIP3 H172971 9.636 4.924 22.786 -1.4186 -0.4671 -0.4616 +53788TIP3 H272972 9.641 4.773 22.795 1.5302 -0.3324 1.5451 +53789TIP3 OH272973 3.922 11.068 22.572 -0.1008 -0.6259 -0.2531 +53789TIP3 H172974 3.881 11.120 22.642 -1.2202 -1.2765 -0.3984 +53789TIP3 H272975 3.963 11.134 22.515 -0.6407 0.0289 0.0930 +53790TIP3 OH272976 1.432 4.384 23.282 -0.2598 -0.3125 0.5967 +53790TIP3 H172977 1.397 4.300 23.308 -0.8362 -0.1897 0.2436 +53790TIP3 H272978 1.374 4.448 23.322 -1.5341 -0.1250 -1.4087 +53791TIP3 OH272979 9.342 8.963 23.122 0.1188 -0.0223 0.2020 +53791TIP3 H172980 9.388 9.036 23.163 0.5140 0.4449 -1.0264 +53791TIP3 H272981 9.411 8.902 23.097 -0.1573 -0.5314 0.6635 +53792TIP3 OH272982 7.700 8.245 20.566 0.1851 -0.3129 0.9849 +53792TIP3 H172983 7.712 8.261 20.472 -0.0924 -1.9919 0.6354 +53792TIP3 H272984 7.749 8.164 20.583 -0.8347 -0.7366 2.0218 +53793TIP3 OH272985 11.554 9.550 21.214 0.1836 -0.3048 0.2778 +53793TIP3 H172986 11.483 9.529 21.275 -1.1975 0.4754 -1.0068 +53793TIP3 H272987 11.535 9.639 21.185 1.6257 -0.1354 -0.2276 +53794TIP3 OH272988 7.756 7.338 2.707 -0.0885 -0.1204 -0.5076 +53794TIP3 H172989 7.702 7.346 2.785 -0.8021 -1.3104 -0.8603 +53794TIP3 H272990 7.696 7.312 2.637 0.6343 0.3298 -1.3326 +53795TIP3 OH272991 1.866 11.141 22.615 -0.0353 -0.0026 0.4326 +53795TIP3 H172992 1.887 11.065 22.668 1.5805 0.2195 0.1622 +53795TIP3 H272993 1.951 11.175 22.586 -0.8056 0.1834 -1.8712 +53796TIP3 OH272994 9.063 6.161 3.295 0.0537 0.5097 -0.0880 +53796TIP3 H172995 9.017 6.125 3.370 1.2510 0.4349 0.6302 +53796TIP3 H272996 9.009 6.234 3.266 -0.5557 0.3670 0.6762 +53797TIP3 OH272997 4.107 0.495 1.787 -0.0956 0.5406 0.4520 +53797TIP3 H172998 4.038 0.443 1.827 -0.4335 0.0443 -0.7285 +53797TIP3 H272999 4.073 0.585 1.787 -0.4532 0.4059 0.4949 +53798TIP3 OH273000 9.183 11.010 20.740 -0.0461 0.0099 0.0615 +53798TIP3 H173001 9.107 10.979 20.790 0.6759 0.0619 1.2386 +53798TIP3 H273002 9.256 10.959 20.774 0.8052 1.4594 0.5050 +53799TIP3 OH273003 6.270 7.261 23.220 0.4644 -0.4977 -0.0963 +53799TIP3 H173004 6.209 7.332 23.200 0.4234 -0.7852 -1.0641 +53799TIP3 H273005 6.353 7.289 23.182 0.0993 -1.5833 -1.8299 +53800TIP3 OH273006 0.946 4.630 1.754 0.1624 -0.2876 -0.5411 +53800TIP3 H173007 0.868 4.644 1.808 0.1908 -1.8458 -0.0476 +53800TIP3 H273008 1.019 4.631 1.816 0.4601 0.3269 -0.8892 +53801TIP3 OH273009 3.530 8.320 0.419 0.3427 0.2668 -0.1020 +53801TIP3 H173010 3.546 8.232 0.385 0.1896 0.1945 0.0152 +53801TIP3 H273011 3.608 8.370 0.394 -0.3385 0.5700 -1.7544 +53802TIP3 OH273012 2.891 3.284 19.827 0.1759 0.5192 0.0325 +53802TIP3 H173013 2.964 3.329 19.783 -1.0656 1.5994 -1.0409 +53802TIP3 H273014 2.822 3.350 19.831 -0.6309 -0.3657 1.3567 +53803TIP3 OH273015 3.813 4.188 1.198 -0.6066 0.0688 0.4473 +53803TIP3 H173016 3.802 4.251 1.127 0.2586 0.1715 0.3888 +53803TIP3 H273017 3.891 4.138 1.173 -0.0315 0.3898 1.5249 +53804TIP3 OH273018 10.666 1.626 22.420 -0.6646 0.4823 -0.2456 +53804TIP3 H173019 10.715 1.606 22.340 -1.5314 -0.7176 -0.5103 +53804TIP3 H273020 10.651 1.720 22.416 -0.7924 0.4310 -1.5735 +53805TIP3 OH273021 7.305 0.111 21.728 0.3209 0.0062 0.1275 +53805TIP3 H173022 7.327 0.204 21.718 -0.1531 -0.0196 -1.3454 +53805TIP3 H273023 7.306 0.076 21.639 -0.9926 -1.0764 0.5086 +53806TIP3 OH273024 4.555 1.844 1.380 -0.1234 -0.8915 0.2817 +53806TIP3 H173025 4.570 1.749 1.377 1.2633 -0.7212 0.8985 +53806TIP3 H273026 4.624 1.880 1.324 -0.0835 -0.2016 0.7705 +53807TIP3 OH273027 8.617 6.427 22.094 0.1483 0.1407 -0.0631 +53807TIP3 H173028 8.564 6.405 22.171 0.2410 0.1237 -0.0034 +53807TIP3 H273029 8.575 6.505 22.058 0.1730 0.2186 0.0736 +53808TIP3 OH273030 6.858 5.261 23.509 -0.1291 -0.0093 0.2937 +53808TIP3 H173031 6.871 5.338 23.564 1.3972 -0.4112 0.5535 +53808TIP3 H273032 6.946 5.238 23.480 -0.6596 -1.1558 -0.4777 +53809TIP3 OH273033 0.934 3.039 22.224 0.3266 0.0799 -0.1301 +53809TIP3 H173034 0.925 3.134 22.216 0.4912 0.1270 0.2167 +53809TIP3 H273035 0.874 3.003 22.158 -0.8873 0.3996 0.7855 +53810TIP3 OH273036 0.873 10.703 1.111 0.7777 0.1037 -0.2254 +53810TIP3 H173037 0.902 10.727 1.199 1.5526 -0.0751 -0.4307 +53810TIP3 H273038 0.830 10.783 1.078 2.0974 0.7750 -0.3716 +53811TIP3 OH273039 4.435 10.991 1.205 0.4397 -0.3690 -0.4237 +53811TIP3 H173040 4.384 10.992 1.124 0.7531 1.8723 -0.6371 +53811TIP3 H273041 4.523 11.014 1.178 0.6463 -0.0578 0.4914 +53812TIP3 OH273042 4.562 11.086 22.512 -0.8399 0.1364 0.3602 +53812TIP3 H173043 4.498 11.129 22.455 -1.4188 -0.6185 0.4249 +53812TIP3 H273044 4.514 11.065 22.592 -1.5608 -3.4497 -0.7989 +53813TIP3 OH273045 3.656 1.465 1.085 -0.3775 -0.3242 -0.0725 +53813TIP3 H173046 3.604 1.532 1.040 0.8205 -0.5409 -1.8821 +53813TIP3 H273047 3.661 1.496 1.176 -0.3009 1.7584 -0.7345 +53814TIP3 OH273048 5.990 0.790 2.391 0.1964 -0.7498 0.1043 +53814TIP3 H173049 5.920 0.814 2.330 2.4221 2.8706 -1.3616 +53814TIP3 H273050 6.043 0.727 2.343 -0.0267 -0.6881 -0.2255 +53815TIP3 OH273051 9.037 5.302 22.013 -0.3403 0.2469 -0.0884 +53815TIP3 H173052 8.960 5.346 22.046 -1.2058 -1.3267 0.0753 +53815TIP3 H273053 9.072 5.254 22.088 0.5958 0.6502 -0.2524 +53816TIP3 OH273054 10.318 9.742 20.713 -0.5701 -0.2449 -0.5136 +53816TIP3 H173055 10.413 9.740 20.713 -0.5148 0.7518 1.2950 +53816TIP3 H273056 10.293 9.685 20.640 1.3957 0.7676 -2.0700 +53817TIP3 OH273057 0.679 8.485 21.410 0.2377 0.1494 -0.3407 +53817TIP3 H173058 0.618 8.426 21.452 -0.7607 0.5432 -1.1970 +53817TIP3 H273059 0.638 8.571 21.416 1.5768 0.7677 0.7224 +53818TIP3 OH273060 7.964 6.886 3.286 0.5000 -0.2744 0.3875 +53818TIP3 H173061 8.020 6.884 3.365 -0.0331 -1.4011 0.7498 +53818TIP3 H273062 8.000 6.818 3.230 -0.7841 -1.3583 0.8343 +53819TIP3 OH273063 10.755 1.593 21.871 -0.1071 -0.0011 0.0539 +53819TIP3 H173064 10.847 1.606 21.894 -0.3075 1.4288 0.1902 +53819TIP3 H273065 10.715 1.557 21.950 0.2519 -0.1869 0.1504 +53820TIP3 OH273066 6.573 6.460 20.180 0.9000 -0.0117 -0.3271 +53820TIP3 H173067 6.550 6.367 20.180 1.9867 -0.3023 -1.0149 +53820TIP3 H273068 6.509 6.501 20.237 0.2163 -1.1435 -0.2600 +53821TIP3 OH273069 4.599 0.517 2.090 -0.7156 -0.3970 0.2959 +53821TIP3 H173070 4.556 0.518 2.004 -0.2382 -0.1719 0.0586 +53821TIP3 H273071 4.559 0.442 2.135 -1.8710 0.2162 0.3478 +53822TIP3 OH273072 5.096 8.350 1.510 -0.5805 -0.1206 0.3962 +53822TIP3 H173073 5.111 8.419 1.575 -2.1902 -0.2683 0.9856 +53822TIP3 H273074 5.082 8.398 1.428 -0.6053 0.1989 0.5840 +53823TIP3 OH273075 6.602 7.033 0.206 0.0228 -0.1303 0.5073 +53823TIP3 H173076 6.530 7.095 0.220 -0.2643 -0.3849 0.1862 +53823TIP3 H273077 6.603 7.018 0.111 0.3667 -0.2881 0.5314 +53824TIP3 OH273078 0.429 5.644 2.507 0.3258 0.1024 0.2233 +53824TIP3 H173079 0.383 5.595 2.439 -2.9544 1.0584 1.5026 +53824TIP3 H273080 0.361 5.701 2.544 2.7183 1.8850 2.1815 +53825TIP3 OH273081 9.875 0.317 21.965 -0.2294 0.1731 -0.0621 +53825TIP3 H173082 9.908 0.228 21.978 0.4563 0.6376 1.5827 +53825TIP3 H273083 9.796 0.305 21.913 -0.1066 -1.3874 0.0447 +53826TIP3 OH273084 2.916 5.616 1.776 -0.2288 0.2178 0.2754 +53826TIP3 H173085 2.940 5.609 1.868 -1.1575 -1.5424 0.4345 +53826TIP3 H273086 2.847 5.683 1.774 0.4079 0.8998 0.7022 +53827TIP3 OH273087 2.525 4.154 1.405 0.0102 -0.2732 -0.3331 +53827TIP3 H173088 2.587 4.090 1.438 0.9341 -0.4496 -2.2512 +53827TIP3 H273089 2.569 4.194 1.330 -1.9637 -0.0102 -1.4333 +53828TIP3 OH273090 8.516 9.605 21.072 1.0052 0.0381 -0.2643 +53828TIP3 H173091 8.441 9.615 21.013 2.0138 0.7743 -1.4818 +53828TIP3 H273092 8.551 9.694 21.081 2.6430 -0.5015 -0.9929 +53829TIP3 OH273093 1.900 8.740 0.241 -0.6416 -0.3566 0.6784 +53829TIP3 H173094 1.813 8.718 0.273 -1.5920 -0.2981 -1.6305 +53829TIP3 H273095 1.943 8.655 0.228 -0.9845 -0.4648 0.2398 +53830TIP3 OH273096 7.271 7.281 21.204 -0.5363 -0.0404 0.0676 +53830TIP3 H173097 7.195 7.240 21.162 -0.0419 -2.0907 1.0579 +53830TIP3 H273098 7.247 7.287 21.296 0.3025 -0.2571 0.3109 +53831TIP3 OH273099 9.710 7.736 2.243 0.1618 0.6527 0.4958 +53831TIP3 H173100 9.660 7.687 2.309 0.6508 0.4593 0.7243 +53831TIP3 H273101 9.683 7.827 2.257 0.1597 0.5966 0.8742 +53832TIP3 OH273102 5.845 5.217 2.691 0.9255 0.3283 -0.0413 +53832TIP3 H173103 5.878 5.303 2.664 3.0308 -0.0319 1.2234 +53832TIP3 H273104 5.810 5.231 2.779 0.3861 0.0723 -0.2081 +53833TIP3 OH273105 10.294 7.943 21.004 0.7217 0.1368 0.1702 +53833TIP3 H173106 10.323 7.908 20.919 1.2902 0.0931 0.3741 +53833TIP3 H273107 10.310 7.871 21.066 -0.6063 -0.1785 0.1649 +53834TIP3 OH273108 2.203 5.880 2.080 -0.0486 -0.0279 -0.4172 +53834TIP3 H173109 2.271 5.934 2.040 -1.2229 1.3741 -0.6263 +53834TIP3 H273110 2.150 5.850 2.007 -0.0996 -0.4653 -0.2008 +53835TIP3 OH273111 0.931 3.934 21.261 0.5360 -0.3379 0.0790 +53835TIP3 H173112 0.883 4.013 21.286 0.0156 -0.0794 -1.5777 +53835TIP3 H273113 0.863 3.868 21.246 1.0193 -1.5325 2.6418 +53836TIP3 OH273114 11.623 8.721 20.073 0.0451 -0.1434 -0.1508 +53836TIP3 H173115 11.563 8.719 20.148 -0.5060 2.5304 -0.4153 +53836TIP3 H273116 11.607 8.806 20.032 1.0601 -1.1054 -2.7388 +53837TIP3 OH273117 2.392 1.889 1.097 0.4399 0.1906 0.4097 +53837TIP3 H173118 2.450 1.890 1.174 2.2412 0.5654 -0.8873 +53837TIP3 H273119 2.446 1.853 1.027 -1.4632 -1.0611 -0.4940 +53838TIP3 OH273120 7.182 3.110 -0.009 0.6186 -0.2793 0.4618 +53838TIP3 H173121 7.116 3.178 -0.017 -2.5823 -2.9779 1.4268 +53838TIP3 H273122 7.210 3.116 0.083 3.6906 2.3089 -0.4635 +53839TIP3 OH273123 10.758 0.548 1.442 -0.3870 -0.4613 -0.7357 +53839TIP3 H173124 10.715 0.569 1.360 -0.2791 0.0965 -0.6506 +53839TIP3 H273125 10.801 0.629 1.469 -2.7507 0.2196 1.3053 +53840TIP3 OH273126 5.444 11.635 21.830 -0.0557 0.4176 0.1935 +53840TIP3 H173127 5.484 11.551 21.810 0.0188 0.5865 -0.3946 +53840TIP3 H273128 5.437 11.637 21.925 -0.4462 -0.4329 0.1918 +53841TIP3 OH273129 2.737 10.863 2.740 0.2472 0.1691 0.2175 +53841TIP3 H173130 2.704 10.896 2.657 -1.7893 0.6419 1.1421 +53841TIP3 H273131 2.829 10.844 2.724 0.2064 1.3965 -1.7856 +53842TIP3 OH273132 9.355 5.807 20.990 -0.1658 -0.5382 -0.3368 +53842TIP3 H173133 9.424 5.873 20.999 0.8057 -1.4577 -0.9165 +53842TIP3 H273134 9.292 5.830 21.058 -1.1623 2.5198 -2.0901 +53843TIP3 OH273135 5.328 4.868 2.386 0.4198 -1.2105 -0.6037 +53843TIP3 H173136 5.342 4.960 2.363 1.5021 -1.4657 -1.0609 +53843TIP3 H273137 5.245 4.866 2.433 0.0220 -0.1078 -1.2307 +53844TIP3 OH273138 2.451 6.687 21.004 0.5752 -0.1163 -0.3541 +53844TIP3 H173139 2.524 6.717 20.949 0.0185 1.2740 -0.3618 +53844TIP3 H273140 2.456 6.742 21.082 0.6856 -1.3309 0.5298 +53845TIP3 OH273141 3.303 5.652 22.631 -0.0832 -0.2965 -0.1317 +53845TIP3 H173142 3.355 5.665 22.710 0.8674 1.0287 -0.9529 +53845TIP3 H273143 3.345 5.578 22.586 0.9367 0.5719 -0.6398 +53846TIP3 OH273144 4.935 4.703 21.462 0.2486 -0.1400 0.6582 +53846TIP3 H173145 4.928 4.638 21.391 1.6549 -0.5851 0.9027 +53846TIP3 H273146 4.844 4.725 21.482 -0.1942 0.6182 -1.8271 +53847TIP3 OH273147 7.917 6.490 0.918 -0.0116 -0.5614 -0.1319 +53847TIP3 H173148 7.825 6.511 0.907 -0.4042 -1.3194 1.3447 +53847TIP3 H273149 7.961 6.529 0.843 -1.6191 -0.7786 -1.2160 +53848TIP3 OH273150 7.667 11.630 -0.003 0.9650 1.0351 -0.2375 +53848TIP3 H173151 7.683 11.666 0.084 -2.2402 0.0113 0.8875 +53848TIP3 H273152 7.605 11.690 -0.043 1.8825 1.1200 -1.5904 +53849TIP3 OH273153 9.415 4.558 0.225 0.0918 -1.1454 -0.1808 +53849TIP3 H173154 9.492 4.602 0.190 -1.0379 1.7248 0.5789 +53849TIP3 H273155 9.449 4.500 0.293 1.5753 1.3034 1.3286 +53850TIP3 OH273156 10.061 11.616 22.386 0.3157 0.1426 -0.2212 +53850TIP3 H173157 10.054 11.706 22.355 0.3987 0.3692 0.4160 +53850TIP3 H273158 10.150 11.589 22.361 -0.6538 -0.7865 -3.0820 +53851TIP3 OH273159 2.448 6.019 20.617 -0.1372 -0.5220 0.3473 +53851TIP3 H173160 2.428 5.956 20.686 -0.5363 0.0116 0.7270 +53851TIP3 H273161 2.370 6.021 20.563 0.1588 -0.9043 -0.1001 +53852TIP3 OH273162 8.840 5.588 3.018 -0.2273 0.0832 0.5480 +53852TIP3 H173163 8.832 5.542 2.934 0.0331 3.9488 -1.8353 +53852TIP3 H273164 8.758 5.636 3.027 0.5124 1.2268 1.5125 +53853TIP3 OH273165 7.811 10.004 3.474 0.0835 0.4231 -0.3446 +53853TIP3 H173166 7.747 10.002 3.545 -0.1776 -1.7305 -0.5895 +53853TIP3 H273167 7.801 10.091 3.435 -0.6404 1.1843 1.4365 +53854TIP3 OH273168 6.842 2.356 20.845 -0.5212 -0.0057 0.0853 +53854TIP3 H173169 6.911 2.320 20.790 0.7555 2.0108 0.2624 +53854TIP3 H273170 6.813 2.434 20.798 -1.2581 0.2933 1.0134 +53855TIP3 OH273171 11.313 1.783 2.087 -0.1965 -0.4494 -0.2153 +53855TIP3 H173172 11.354 1.703 2.054 3.2679 1.8409 -2.1114 +53855TIP3 H273173 11.298 1.766 2.180 0.5127 -3.2264 -0.5285 +53856TIP3 OH273174 0.926 11.219 22.506 0.1930 -0.0466 -0.3987 +53856TIP3 H173175 1.007 11.270 22.513 0.9394 -1.0762 -1.1825 +53856TIP3 H273176 0.858 11.278 22.539 1.1670 1.0607 -0.2794 +53857TIP3 OH273177 3.735 3.868 3.559 0.1621 0.5113 -0.5555 +53857TIP3 H173178 3.792 3.891 3.485 1.4128 0.1093 0.2598 +53857TIP3 H273179 3.772 3.787 3.594 0.9491 1.8296 1.8656 +53858TIP3 OH273180 4.153 11.262 4.031 -0.1542 0.2546 0.1670 +53858TIP3 H173181 4.215 11.222 3.971 -0.7274 -1.5787 0.7497 +53858TIP3 H273182 4.192 11.347 4.053 2.2743 -0.9233 0.6855 +53859TIP3 OH273183 0.231 7.031 1.948 0.0863 0.5918 -0.5592 +53859TIP3 H173184 0.266 7.075 2.025 -1.9110 0.5948 0.3890 +53859TIP3 H273185 0.148 6.993 1.976 0.7584 -2.1167 -1.8743 +53860TIP3 OH273186 0.723 5.465 22.419 -0.2010 -0.4617 0.5764 +53860TIP3 H173187 0.731 5.536 22.355 0.2967 0.7727 1.9497 +53860TIP3 H273188 0.811 5.427 22.423 -1.0953 -3.3550 -2.4463 +53861TIP3 OH273189 5.610 8.156 21.679 0.0026 -0.0943 -0.5585 +53861TIP3 H173190 5.515 8.146 21.678 0.2483 -3.9249 -0.8527 +53861TIP3 H273191 5.637 8.147 21.588 0.6830 0.6018 -0.4404 +53862TIP3 OH273192 9.456 2.772 0.551 0.2559 0.0856 0.1648 +53862TIP3 H173193 9.510 2.819 0.487 1.1501 0.5895 1.2634 +53862TIP3 H273194 9.451 2.683 0.516 2.5375 -0.2176 0.4370 +53863TIP3 OH273195 9.636 3.925 21.434 -0.1919 -0.2362 -0.1755 +53863TIP3 H173196 9.625 3.931 21.339 1.3572 0.6349 -0.3361 +53863TIP3 H273197 9.630 4.015 21.465 0.4411 -0.3858 0.4096 +53864TIP3 OH273198 10.848 5.441 3.950 0.2944 -0.3985 0.4787 +53864TIP3 H173199 10.928 5.460 3.901 0.3639 0.8251 1.0367 +53864TIP3 H273200 10.849 5.503 4.023 -2.4738 1.5473 -0.9514 +53865TIP3 OH273201 10.197 9.555 0.331 0.1238 -0.0464 -0.2753 +53865TIP3 H173202 10.128 9.519 0.387 0.4038 0.9820 0.7712 +53865TIP3 H273203 10.262 9.589 0.393 -0.3151 2.6123 -1.1647 +53866TIP3 OH273204 7.997 9.815 23.343 0.6889 -0.1327 -0.1256 +53866TIP3 H173205 7.998 9.801 23.438 0.0166 -1.1006 -0.2564 +53866TIP3 H273206 7.992 9.910 23.333 -0.7398 -0.0812 0.8295 +53867TIP3 OH273207 1.546 4.620 21.060 0.2043 -0.0331 -0.5068 +53867TIP3 H173208 1.638 4.594 21.063 0.0215 -0.8905 -1.6335 +53867TIP3 H273209 1.507 4.562 20.995 -1.4022 -0.4505 0.7777 +53868TIP3 OH273210 3.449 3.167 2.808 0.2441 0.7338 -0.3232 +53868TIP3 H173211 3.459 3.076 2.779 -2.0022 0.3123 -0.0041 +53868TIP3 H273212 3.379 3.202 2.752 -1.9881 0.8730 2.3769 +53869TIP3 OH273213 3.228 1.997 1.556 -0.4337 0.3189 -0.2479 +53869TIP3 H173214 3.151 1.958 1.597 0.3590 0.5611 1.5891 +53869TIP3 H273215 3.243 2.078 1.605 3.3320 -1.6453 2.4852 +53870TIP3 OH273216 6.347 6.125 19.383 -0.0436 -0.3002 0.1708 +53870TIP3 H173217 6.424 6.181 19.391 -0.5025 0.2360 0.9559 +53870TIP3 H273218 6.382 6.036 19.378 0.6295 -0.0553 0.5015 +53871TIP3 OH273219 3.060 10.682 4.022 -0.1260 0.5030 0.6228 +53871TIP3 H173220 3.052 10.777 4.034 0.1795 0.4902 0.9256 +53871TIP3 H273221 3.143 10.659 4.062 -0.3847 0.0440 0.9135 +53872TIP3 OH273222 0.270 0.594 21.995 0.4987 0.0934 0.5754 +53872TIP3 H173223 0.226 0.602 21.911 1.4429 -0.1101 0.0373 +53872TIP3 H273224 0.350 0.645 21.985 0.6839 -0.0410 1.3045 +53873TIP3 OH273225 10.440 11.469 21.851 0.1892 0.1312 -0.0974 +53873TIP3 H173226 10.402 11.535 21.794 0.4428 -0.8747 -1.4919 +53873TIP3 H273227 10.485 11.409 21.792 -0.0642 -1.3090 1.1033 +53874TIP3 OH273228 6.468 7.515 3.599 0.0256 0.6345 0.0532 +53874TIP3 H173229 6.556 7.482 3.581 -0.8302 -2.3608 0.8603 +53874TIP3 H273230 6.461 7.511 3.694 -0.9036 1.1221 0.0082 +53875TIP3 OH273231 10.096 9.132 22.253 0.2456 0.4909 0.6551 +53875TIP3 H173232 10.172 9.100 22.302 -0.5888 0.1771 1.7932 +53875TIP3 H273233 10.026 9.071 22.276 -0.1912 0.3570 -0.9225 +53876TIP3 OH273234 7.699 5.429 1.094 -0.0647 0.1887 0.3672 +53876TIP3 H173235 7.654 5.496 1.146 -1.1322 0.4904 -0.8835 +53876TIP3 H273236 7.646 5.422 1.014 1.0384 -0.8782 -0.2926 +53877TIP3 OH273237 7.532 7.564 0.752 -0.1170 -0.3605 0.6256 +53877TIP3 H173238 7.620 7.553 0.715 -0.5158 0.3284 -0.5857 +53877TIP3 H273239 7.477 7.584 0.677 -0.5434 3.5474 1.7409 +53878TIP3 OH273240 6.458 0.041 21.540 -0.1938 0.1531 0.1024 +53878TIP3 H173241 6.476 0.118 21.485 -0.6054 -1.3972 -2.3613 +53878TIP3 H273242 6.543 0.019 21.578 0.1437 1.1915 -0.0140 +53879TIP3 OH273243 6.648 0.961 19.076 -0.1598 0.2702 0.2547 +53879TIP3 H173244 6.668 0.974 19.168 -0.1532 0.8990 0.1714 +53879TIP3 H273245 6.647 1.050 19.039 -0.1721 0.0282 -0.3458 +53880TIP3 OH273246 0.970 11.611 19.399 0.6795 -0.0870 -0.3918 +53880TIP3 H173247 0.878 11.620 19.376 1.3644 -0.1870 -3.6678 +53880TIP3 H273248 0.969 11.581 19.490 -2.4445 1.0432 0.0753 +53881TIP3 OH273249 1.872 9.463 20.737 0.0804 0.1179 0.2497 +53881TIP3 H173250 1.925 9.536 20.768 1.7932 -0.4679 -1.1733 +53881TIP3 H273251 1.931 9.388 20.738 -1.0164 -0.7856 -0.4110 +53882TIP3 OH273252 2.595 5.954 2.799 -0.3036 0.3925 0.6618 +53882TIP3 H173253 2.574 6.036 2.753 -0.2033 -0.0303 -0.1667 +53882TIP3 H273254 2.603 5.889 2.729 0.7299 -0.0984 1.2086 +53883TIP3 OH273255 2.446 8.081 23.329 -0.1387 -0.0110 -0.0581 +53883TIP3 H173256 2.404 8.164 23.354 -0.1596 0.1351 -0.5664 +53883TIP3 H273257 2.381 8.015 23.353 0.6646 -0.0566 2.1625 +53884TIP3 OH273258 6.950 7.869 21.814 0.1259 -0.0767 -0.2762 +53884TIP3 H173259 6.860 7.846 21.838 0.1162 0.3429 0.1094 +53884TIP3 H273260 7.001 7.849 21.892 0.4040 -0.5203 -0.5711 +53885TIP3 OH273261 11.589 9.233 22.603 0.9841 0.2662 -0.4188 +53885TIP3 H173262 11.539 9.169 22.552 0.9983 0.0975 -0.2241 +53885TIP3 H273263 11.676 9.231 22.564 0.9852 0.1635 -0.4120 +53886TIP3 OH273264 8.207 0.119 1.983 -0.2605 0.1790 0.5851 +53886TIP3 H173265 8.233 0.201 1.942 0.5030 -1.2604 -2.0807 +53886TIP3 H273266 8.278 0.058 1.963 -1.9179 -1.7567 0.2401 +53887TIP3 OH273267 5.497 9.429 0.196 0.1338 0.2067 0.0530 +53887TIP3 H173268 5.522 9.347 0.154 -2.3840 -0.7447 0.2406 +53887TIP3 H273269 5.464 9.483 0.125 1.4119 0.9495 -0.0073 +53888TIP3 OH273270 11.497 8.710 1.495 0.2860 -0.1289 -0.8316 +53888TIP3 H173271 11.585 8.741 1.517 -0.0710 0.2693 0.0827 +53888TIP3 H273272 11.440 8.784 1.515 -0.4135 -0.8522 -0.0621 +53889TIP3 OH273273 3.541 8.512 13.730 -0.1679 -0.6417 -0.1380 +53889TIP3 H173274 3.458 8.481 13.694 -0.6800 -0.1880 0.6172 +53889TIP3 H273275 3.554 8.460 13.809 -0.0628 -0.2622 0.0979 +53890TIP3 OH273276 1.556 6.337 10.910 0.0452 -0.4065 -0.2949 +53890TIP3 H173277 1.623 6.321 10.844 -0.7023 0.4032 -1.2806 +53890TIP3 H273278 1.532 6.250 10.941 0.4248 -0.8001 -1.0745 +53891TIP3 OH273279 8.518 6.335 13.519 0.6705 0.1415 0.1206 +53891TIP3 H173280 8.488 6.244 13.521 0.1749 0.3021 -0.0666 +53891TIP3 H273281 8.504 6.363 13.429 1.0788 0.3230 0.1093 +53892TIP3 OH273282 9.835 10.835 14.490 0.2707 0.0753 0.3853 +53892TIP3 H173283 9.848 10.869 14.401 1.7064 -1.0713 0.1154 +53892TIP3 H273284 9.922 10.841 14.530 -0.2072 -0.0983 1.4738 +53893TIP3 OH273285 4.573 4.125 12.728 0.1606 -0.3864 0.2926 +53893TIP3 H173286 4.621 4.061 12.781 1.2289 -0.1828 -0.4106 +53893TIP3 H273287 4.607 4.210 12.756 -0.1500 -0.2103 0.1363 +53894TIP3 OH273288 0.334 11.563 7.170 -0.5883 -0.7643 0.2716 +53894TIP3 H173289 0.299 11.475 7.181 0.7707 -1.1590 2.0462 +53894TIP3 H273290 0.261 11.615 7.138 -1.8787 -2.1790 0.8150 +53895TIP3 OH273291 0.527 6.244 9.734 0.3298 -0.1346 1.1046 +53895TIP3 H173292 0.493 6.232 9.823 -0.6792 0.2773 0.7874 +53895TIP3 H273293 0.472 6.188 9.679 0.9770 -0.4205 0.7444 +53896TIP3 OH273294 2.851 9.880 10.646 0.4261 0.1484 -0.5508 +53896TIP3 H173295 2.761 9.847 10.650 0.8838 -1.0548 1.2257 +53896TIP3 H273296 2.898 9.827 10.710 2.2060 1.3965 -0.7660 +53897TIP3 OH273297 7.436 8.198 13.997 -0.1453 0.4948 0.0170 +53897TIP3 H173298 7.378 8.191 13.921 0.8667 -1.6944 -0.6263 +53897TIP3 H273299 7.523 8.210 13.960 0.2729 0.0865 0.8371 +53898TIP3 OH273300 6.260 0.834 12.159 -0.0234 -0.0675 -0.1694 +53898TIP3 H173301 6.286 0.925 12.169 0.5680 -0.0975 -1.2534 +53898TIP3 H273302 6.299 0.790 12.235 -0.8872 0.6774 0.7280 +53899TIP3 OH273303 3.933 8.136 10.149 0.4425 0.1416 -0.1901 +53899TIP3 H173304 3.861 8.073 10.149 0.5450 0.0119 -1.1702 +53899TIP3 H273305 3.899 8.211 10.199 0.3028 -0.6511 0.9375 +53900TIP3 OH273306 7.686 5.680 13.231 0.4968 0.3149 -0.3615 +53900TIP3 H173307 7.698 5.717 13.318 -0.8776 -1.1848 0.5206 +53900TIP3 H273308 7.596 5.702 13.207 -0.0679 -1.5744 -0.1795 +53901TIP3 OH273309 1.201 8.922 9.417 -0.2966 -0.0305 -0.0731 +53901TIP3 H173310 1.247 8.889 9.340 -2.7218 0.1495 -1.7177 +53901TIP3 H273311 1.109 8.921 9.392 -1.0606 1.4116 2.3392 +53902TIP3 OH273312 10.623 4.221 10.426 -0.5312 -0.5947 0.3096 +53902TIP3 H173313 10.616 4.129 10.402 1.2288 -0.9799 1.1549 +53902TIP3 H273314 10.657 4.263 10.347 -0.7615 -0.7517 0.1231 +53903TIP3 OH273315 7.520 6.618 12.161 -0.3756 0.2297 0.0219 +53903TIP3 H173316 7.556 6.703 12.186 0.9277 -0.1248 -0.5361 +53903TIP3 H273317 7.477 6.633 12.077 -0.3726 0.4047 0.0524 +53904TIP3 OH273318 5.448 8.425 8.970 0.0861 -0.5907 -1.3754 +53904TIP3 H173319 5.524 8.448 9.022 0.1632 -0.6973 -1.4407 +53904TIP3 H273320 5.413 8.346 9.011 0.5458 -1.0659 -1.8860 +53905TIP3 OH273321 10.790 0.443 10.267 -0.2626 -0.2700 0.0399 +53905TIP3 H173322 10.848 0.486 10.329 0.0077 -1.1666 0.4177 +53905TIP3 H273323 10.741 0.380 10.319 -1.8899 0.7231 -0.1854 +53906TIP3 OH273324 10.714 7.893 12.269 0.0558 -0.3866 -0.2156 +53906TIP3 H173325 10.692 7.976 12.226 0.7149 0.8193 1.6568 +53906TIP3 H273326 10.632 7.842 12.266 -1.0872 1.2967 0.6756 +53907TIP3 OH273327 6.593 0.997 10.664 -0.2343 -0.1572 0.0475 +53907TIP3 H173328 6.653 1.020 10.593 0.9885 -1.1277 0.7161 +53907TIP3 H273329 6.522 0.951 10.621 0.1184 -0.0918 -0.6275 +53908TIP3 OH273330 7.036 11.500 10.921 0.0701 1.0626 0.4427 +53908TIP3 H173331 7.113 11.469 10.873 -0.6861 -0.0563 -0.1021 +53908TIP3 H273332 6.994 11.563 10.863 -1.5127 -1.1749 -1.0003 +53909TIP3 OH273333 6.427 2.078 12.600 0.1824 0.0172 -0.3705 +53909TIP3 H173334 6.346 2.110 12.639 -0.9544 -1.8582 -1.0515 +53909TIP3 H273335 6.479 2.157 12.583 -1.7121 1.3206 -0.4008 +53910TIP3 OH273336 7.646 7.283 12.522 1.1201 0.4687 0.1974 +53910TIP3 H173337 7.617 7.368 12.556 -1.4886 0.1651 -0.9800 +53910TIP3 H273338 7.602 7.275 12.438 -0.8681 -3.0850 1.3572 +53911TIP3 OH273339 10.579 8.921 9.431 0.3596 0.0945 -0.4021 +53911TIP3 H173340 10.670 8.949 9.432 0.0156 1.3060 -0.3640 +53911TIP3 H273341 10.537 8.976 9.498 -0.1177 -1.4695 0.6248 +53912TIP3 OH273342 4.939 0.978 10.472 -0.3451 0.6508 -0.7560 +53912TIP3 H173343 4.983 0.909 10.422 -0.1189 -0.9798 1.5005 +53912TIP3 H273344 5.007 1.013 10.529 -1.4151 -0.5099 1.3615 +53913TIP3 OH273345 1.758 6.152 10.589 -0.4133 -0.1162 0.0768 +53913TIP3 H173346 1.800 6.220 10.641 -1.3148 0.0019 0.6813 +53913TIP3 H273347 1.765 6.183 10.499 -0.7760 0.7626 0.3451 +53914TIP3 OH273348 10.124 1.571 14.426 -0.0722 -0.2526 0.1232 +53914TIP3 H173349 10.205 1.529 14.399 0.7184 0.1822 1.7298 +53914TIP3 H273350 10.096 1.523 14.504 -0.7500 0.3266 0.2518 +53915TIP3 OH273351 8.135 6.338 10.827 -0.1410 0.3633 -0.0526 +53915TIP3 H173352 8.220 6.356 10.868 1.4671 -0.5423 -2.7640 +53915TIP3 H273353 8.155 6.279 10.754 -3.1840 -0.2152 -0.5479 +53916TIP3 OH273354 3.046 1.785 8.789 -0.1772 -0.1390 -0.1138 +53916TIP3 H173355 3.070 1.843 8.860 -0.9076 0.7681 -0.5918 +53916TIP3 H273356 2.952 1.771 8.799 0.0720 -1.6949 0.3165 +53917TIP3 OH273357 9.689 7.909 7.324 0.0779 0.3351 -0.0952 +53917TIP3 H173358 9.680 7.814 7.332 1.8183 0.2100 0.8321 +53917TIP3 H273359 9.776 7.928 7.360 -0.3377 2.3057 -0.0251 +53918TIP3 OH273360 11.325 6.811 14.639 -0.4796 0.4462 -0.3609 +53918TIP3 H173361 11.284 6.897 14.632 0.2645 0.9379 0.9177 +53918TIP3 H273362 11.401 6.816 14.581 0.2768 1.1343 0.6317 +53919TIP3 OH273363 11.648 7.359 21.931 -0.0496 0.4747 0.1873 +53919TIP3 H173364 11.583 7.291 21.920 1.7075 -1.5365 1.3951 +53919TIP3 H273365 11.692 7.365 21.846 -0.3686 0.2422 0.0073 +53920TIP3 OH273366 9.383 10.543 9.727 -0.1204 -0.1151 0.3837 +53920TIP3 H173367 9.428 10.494 9.658 -1.8807 -1.6222 0.2069 +53920TIP3 H273368 9.311 10.486 9.754 -2.6616 2.5545 -0.1897 +53921TIP3 OH273369 9.847 1.682 7.736 -0.7723 0.1549 0.4653 +53921TIP3 H173370 9.863 1.748 7.803 0.0105 0.7560 -0.2978 +53921TIP3 H273371 9.901 1.607 7.761 2.2316 1.5730 -1.2164 +53922TIP3 OH273372 0.287 5.763 8.098 0.0504 0.1343 -0.4951 +53922TIP3 H173373 0.222 5.832 8.107 -1.0531 -1.0717 1.6576 +53922TIP3 H273374 0.239 5.688 8.063 0.9105 0.0013 -1.4478 +53923TIP3 OH273375 3.430 6.804 11.379 -0.1486 -0.3961 -0.6237 +53923TIP3 H173376 3.452 6.758 11.461 0.5796 -0.9753 -1.1308 +53923TIP3 H273377 3.363 6.868 11.405 0.2751 -0.3716 0.4848 +53924TIP3 OH273378 10.516 9.708 10.686 0.1788 0.0753 -0.0910 +53924TIP3 H173379 10.553 9.631 10.643 0.6111 -0.3035 0.9485 +53924TIP3 H273380 10.448 9.738 10.626 0.5654 -0.6183 -0.9016 +53925TIP3 OH273381 11.386 0.079 12.587 -0.4860 -0.0713 -0.6104 +53925TIP3 H173382 11.372 0.010 12.651 1.5662 -0.2635 -0.3247 +53925TIP3 H273383 11.467 0.056 12.543 -0.2474 1.6571 -1.1715 +53926TIP3 OH273384 1.293 7.175 15.377 0.2332 -0.3131 -0.2460 +53926TIP3 H173385 1.351 7.169 15.302 1.8168 0.1792 0.8740 +53926TIP3 H273386 1.256 7.263 15.372 0.9970 0.0276 0.0004 +53927TIP3 OH273387 9.581 10.250 10.015 0.8086 0.1890 -0.0147 +53927TIP3 H173388 9.544 10.199 9.943 0.2645 -0.0375 0.4177 +53927TIP3 H273389 9.533 10.220 10.092 1.6627 0.1325 0.5116 +53928TIP3 OH273390 11.296 10.120 19.772 0.4016 -0.5955 0.2961 +53928TIP3 H173391 11.248 10.164 19.702 -2.6349 -2.0702 1.2682 +53928TIP3 H273392 11.362 10.068 19.727 -0.6008 -0.4992 -1.3809 +53929TIP3 OH273393 11.450 5.080 11.597 -0.3230 0.5492 -1.2732 +53929TIP3 H173394 11.524 5.140 11.606 0.5951 -0.3734 -2.3634 +53929TIP3 H273395 11.416 5.071 11.686 1.8518 -0.2057 -0.4573 +53930TIP3 OH273396 9.740 7.214 11.970 -0.0673 0.0136 -0.4814 +53930TIP3 H173397 9.664 7.218 11.912 -1.6384 4.5423 1.4032 +53930TIP3 H273398 9.794 7.288 11.943 1.2460 -0.2581 1.2581 +53931TIP3 OH273399 9.761 1.051 10.447 0.2383 -0.2081 0.0111 +53931TIP3 H173400 9.728 1.064 10.359 0.5560 -1.0514 -0.2379 +53931TIP3 H273401 9.854 1.072 10.442 0.2890 -0.4038 0.1094 +53932TIP3 OH273402 8.217 7.726 0.420 -0.2061 0.0227 -0.5632 +53932TIP3 H173403 8.253 7.814 0.433 -0.6331 0.0861 0.2713 +53932TIP3 H273404 8.144 7.738 0.360 -0.8480 0.3979 0.2674 +53933TIP3 OH273405 1.170 6.900 8.638 -0.0171 -0.0318 0.5566 +53933TIP3 H173406 1.077 6.918 8.647 -0.7495 -3.7572 2.9524 +53933TIP3 H273407 1.190 6.843 8.713 4.1261 0.2955 -0.0704 +53934TIP3 OH273408 10.390 9.877 3.168 -0.0526 -0.1600 -0.6208 +53934TIP3 H173409 10.327 9.877 3.096 -1.4475 0.4578 0.5380 +53934TIP3 H273410 10.432 9.791 3.165 0.5791 0.1700 -2.6814 +53935TIP3 OH273411 7.693 10.614 12.963 -0.3301 -0.0085 0.3533 +53935TIP3 H173412 7.718 10.542 12.906 0.5072 0.3763 0.2254 +53935TIP3 H273413 7.623 10.578 13.018 -1.1137 -0.3958 -0.8698 +53936TIP3 OH273414 7.074 1.813 9.810 0.1088 -0.2925 -0.0903 +53936TIP3 H173415 7.161 1.780 9.789 0.5848 1.4325 -1.0208 +53936TIP3 H273416 7.016 1.768 9.749 0.6324 -0.0060 -0.8148 +53937TIP3 OH273417 4.948 4.308 10.296 0.2925 -0.0950 0.0803 +53937TIP3 H173418 4.876 4.250 10.271 0.0791 1.0686 -2.2990 +53937TIP3 H273419 4.990 4.331 10.213 3.0090 -0.1675 1.3112 +53938TIP3 OH273420 11.570 4.236 8.730 -0.3083 0.3011 0.3273 +53938TIP3 H173421 11.657 4.237 8.691 -0.6804 -0.1349 -0.5348 +53938TIP3 H273422 11.555 4.145 8.755 0.2782 0.6997 2.3642 +53939TIP3 OH273423 3.666 6.190 8.174 0.4473 -0.0561 0.1015 +53939TIP3 H173424 3.696 6.281 8.186 -0.3827 -0.0459 2.8221 +53939TIP3 H273425 3.579 6.199 8.135 1.9244 0.0649 -3.5253 +53940TIP3 OH273426 7.322 10.796 16.336 0.0712 -0.4594 -0.0641 +53940TIP3 H173427 7.243 10.807 16.388 -0.6694 1.4073 -1.4746 +53940TIP3 H273428 7.301 10.835 16.251 2.1021 -1.0303 -0.9028 +53941TIP3 OH273429 7.845 10.821 0.457 -0.0565 -0.7108 0.1693 +53941TIP3 H173430 7.836 10.835 0.363 -0.1966 1.1568 0.4100 +53941TIP3 H273431 7.774 10.761 0.479 -1.6125 0.7609 -0.5635 +53942TIP3 OH273432 6.980 2.051 12.836 0.0429 0.3724 0.3791 +53942TIP3 H173433 7.000 1.969 12.790 -0.4969 -0.0916 0.9592 +53942TIP3 H273434 6.900 2.083 12.794 -0.3412 0.0490 0.8546 +53943TIP3 OH273435 7.270 0.870 14.289 -0.0239 0.1782 0.0921 +53943TIP3 H173436 7.301 0.882 14.379 -0.9787 1.2050 0.3035 +53943TIP3 H273437 7.293 0.780 14.267 3.9645 1.0615 -0.1189 +53944TIP3 OH273438 3.657 1.321 11.158 0.5499 0.1660 1.1892 +53944TIP3 H173439 3.573 1.352 11.123 0.0814 -1.7118 0.5538 +53944TIP3 H273440 3.672 1.376 11.235 0.0091 2.2315 -0.1044 +53945TIP3 OH273441 0.976 8.828 9.187 0.1869 0.1668 0.0475 +53945TIP3 H173442 1.055 8.869 9.151 0.8097 -0.6989 0.3750 +53945TIP3 H273443 0.969 8.746 9.138 -0.3137 0.0781 0.2662 +53946TIP3 OH273444 2.350 6.728 13.841 0.4547 0.0373 -0.2998 +53946TIP3 H173445 2.347 6.686 13.755 0.0738 0.6022 -0.5656 +53946TIP3 H273446 2.444 6.741 13.858 0.4892 0.9289 -1.1227 +53947TIP3 OH273447 6.692 2.520 9.298 0.1362 -0.0351 0.2081 +53947TIP3 H173448 6.605 2.549 9.323 0.3713 0.9491 -0.0634 +53947TIP3 H273449 6.749 2.551 9.368 0.2703 -0.6516 0.3743 +53948TIP3 OH273450 6.965 2.024 3.380 0.2900 0.0387 0.4360 +53948TIP3 H173451 7.020 2.065 3.314 -1.6053 0.2192 -1.1274 +53948TIP3 H273452 7.014 1.948 3.410 1.0553 -0.2664 -1.4728 +53949TIP3 OH273453 3.256 3.207 0.935 0.4017 0.5397 0.5643 +53949TIP3 H173454 3.198 3.269 0.892 -0.1072 0.3958 1.0352 +53949TIP3 H273455 3.261 3.133 0.874 2.7474 1.8921 -1.0339 +53950TIP3 OH273456 7.319 3.719 14.098 0.6282 -0.2373 0.3492 +53950TIP3 H173457 7.409 3.701 14.069 1.2099 -0.1080 1.9214 +53950TIP3 H273458 7.285 3.782 14.035 1.5072 -0.5842 -0.4952 +53951TIP3 OH273459 11.637 5.957 15.172 -0.0301 0.3573 0.0942 +53951TIP3 H173460 11.614 5.978 15.082 -0.8976 0.6122 0.3600 +53951TIP3 H273461 11.557 5.975 15.222 0.7095 1.1591 1.0587 +53952TIP3 OH273462 9.989 11.008 8.707 0.1990 -0.1605 0.4993 +53952TIP3 H173463 9.972 10.926 8.660 -0.6648 -0.4550 1.2879 +53952TIP3 H273464 10.068 10.991 8.758 -0.1626 -0.6228 0.9139 +53953TIP3 OH273465 7.468 5.823 14.571 0.0776 0.1093 -1.0109 +53953TIP3 H173466 7.495 5.895 14.514 -1.3694 1.3115 -0.2163 +53953TIP3 H273467 7.375 5.812 14.554 -0.2817 0.1923 0.7994 +53954TIP3 OH273468 5.144 7.347 14.577 0.1279 -0.4287 -0.1090 +53954TIP3 H173469 5.051 7.331 14.591 -0.1916 -1.7035 -2.9593 +53954TIP3 H273470 5.156 7.440 14.599 -1.8313 -0.2115 0.1818 +53955TIP3 OH273471 7.019 0.613 9.317 -0.3312 -0.1721 0.0775 +53955TIP3 H173472 6.959 0.580 9.384 0.8919 -1.2577 0.6839 +53955TIP3 H273473 7.088 0.546 9.312 -0.1931 0.0754 -2.0044 +53956TIP3 OH273474 8.971 3.909 20.095 0.3332 0.3635 0.5240 +53956TIP3 H173475 8.915 3.907 20.018 -0.1461 -0.8765 0.8793 +53956TIP3 H273476 9.041 3.846 20.076 0.9385 1.0055 0.5789 +53957TIP3 OH273477 6.557 0.575 13.579 0.2719 -0.2739 0.1246 +53957TIP3 H173478 6.472 0.610 13.607 0.3505 0.0758 -0.0637 +53957TIP3 H273479 6.617 0.600 13.649 -0.0782 -1.9604 1.0784 +53958TIP3 OH273480 4.429 5.378 0.223 -0.0291 0.6771 -0.1995 +53958TIP3 H173481 4.414 5.418 0.137 -0.6892 -1.3811 -1.0949 +53958TIP3 H273482 4.352 5.323 0.238 -0.7204 2.1391 2.4732 +53959TIP3 OH273483 6.693 11.598 10.138 -0.1023 -0.0321 0.2295 +53959TIP3 H173484 6.658 11.510 10.152 0.8215 -0.2187 1.5473 +53959TIP3 H273485 6.656 11.625 10.054 -2.0670 -0.8365 0.7844 +53960TIP3 OH273486 8.321 7.684 13.717 0.1645 -0.1924 -0.5257 +53960TIP3 H173487 8.291 7.615 13.776 -0.2542 0.6194 0.2486 +53960TIP3 H273488 8.396 7.724 13.761 -1.0378 1.3750 0.2104 +53961TIP3 OH273489 6.450 0.301 13.124 0.0715 0.1230 -0.0206 +53961TIP3 H173490 6.493 0.371 13.073 -1.4533 1.7497 0.8419 +53961TIP3 H273491 6.420 0.344 13.203 -3.6982 -0.7167 -0.8231 +53962TIP3 OH273492 7.029 7.191 10.688 0.7980 0.3963 0.4685 +53962TIP3 H173493 7.114 7.171 10.649 0.4651 0.8880 -0.5656 +53962TIP3 H273494 6.967 7.186 10.615 0.3180 2.4972 0.6455 +53963TIP3 OH273495 6.297 2.362 11.645 0.5045 0.2736 0.4771 +53963TIP3 H173496 6.225 2.303 11.667 1.4081 -0.9165 0.3321 +53963TIP3 H273497 6.284 2.382 11.552 0.7082 -0.4498 0.2870 +53964TIP3 OH273498 8.004 10.288 21.369 -0.5229 -0.3781 0.2592 +53964TIP3 H173499 7.943 10.356 21.341 1.3090 -0.4313 -4.9146 +53964TIP3 H273500 8.081 10.337 21.400 -0.9494 -0.2155 1.0813 +53965TIP3 OH273501 1.129 4.707 9.825 -0.0958 0.0225 0.1183 +53965TIP3 H173502 1.149 4.791 9.867 -1.8846 0.2774 0.5044 +53965TIP3 H273503 1.035 4.708 9.812 -0.1714 -1.9681 0.2103 +53966TIP3 OH273504 3.252 8.270 10.817 0.2587 0.1298 0.8196 +53966TIP3 H173505 3.174 8.240 10.862 0.4955 -1.2084 0.3664 +53966TIP3 H273506 3.235 8.253 10.724 0.8311 0.4123 0.6555 +53967TIP3 OH273507 7.962 2.040 11.511 -0.0247 0.3588 -0.2004 +53967TIP3 H173508 7.937 2.055 11.602 0.5673 1.0506 -0.1389 +53967TIP3 H273509 8.056 2.059 11.509 -0.0987 0.6726 -1.0259 +53968TIP3 OH273510 5.444 10.224 9.544 -0.1956 -0.3683 -0.3735 +53968TIP3 H173511 5.445 10.316 9.570 1.3204 -0.0397 -1.4647 +53968TIP3 H273512 5.404 10.178 9.618 -2.5510 1.3317 -0.4687 +53969TIP3 OH273513 10.062 8.262 14.617 0.1265 -0.1983 0.3054 +53969TIP3 H173514 10.138 8.310 14.585 -0.0144 1.0696 1.7272 +53969TIP3 H273515 9.997 8.272 14.547 0.2369 1.4312 0.3830 +53970TIP3 OH273516 5.776 0.116 11.345 0.5161 0.5629 -0.4197 +53970TIP3 H173517 5.703 0.086 11.398 0.7916 0.1916 -0.2471 +53970TIP3 H273518 5.854 0.083 11.390 0.6898 -2.0642 -2.4451 +53971TIP3 OH273519 8.348 1.164 10.069 -0.1091 -0.2856 0.1555 +53971TIP3 H173520 8.326 1.094 10.007 -1.1363 0.1819 -0.0230 +53971TIP3 H273521 8.406 1.221 10.020 -0.7689 -0.0174 -0.3252 +53972TIP3 OH273522 4.641 7.634 3.336 -0.2618 0.4063 0.0243 +53972TIP3 H173523 4.642 7.723 3.299 -0.8326 1.5697 2.5854 +53972TIP3 H273524 4.608 7.646 3.425 1.2912 -2.1641 1.0411 +53973TIP3 OH273525 1.373 5.168 11.980 0.5636 0.5888 0.6938 +53973TIP3 H173526 1.283 5.174 12.014 -0.0154 0.8233 -0.7930 +53973TIP3 H273527 1.420 5.119 12.047 -1.0135 -0.7465 0.9082 +53974TIP3 OH273528 11.248 10.629 10.007 0.3872 -0.3800 -0.5796 +53974TIP3 H173529 11.334 10.667 10.024 0.8851 -1.2938 -0.9961 +53974TIP3 H273530 11.219 10.595 10.092 1.3169 -1.8151 -0.8122 +53975TIP3 OH273531 2.527 1.112 13.205 -0.3054 0.0287 0.2310 +53975TIP3 H173532 2.515 1.075 13.117 1.2241 2.0632 -0.9085 +53975TIP3 H273533 2.445 1.157 13.224 -0.4152 0.1313 -0.4574 +53976TIP3 OH273534 2.842 2.486 0.733 -0.7769 0.6540 -0.0880 +53976TIP3 H173535 2.903 2.547 0.693 -1.9612 1.9741 0.0385 +53976TIP3 H273536 2.826 2.419 0.666 3.4681 -1.8451 1.0385 +53977TIP3 OH273537 10.472 7.661 13.374 0.5067 -0.3773 -0.7832 +53977TIP3 H173538 10.537 7.730 13.364 1.2151 -1.0449 -0.9308 +53977TIP3 H273539 10.481 7.608 13.295 0.4844 -1.0543 -0.3417 +53978TIP3 OH273540 3.990 4.034 8.393 -0.0801 0.2079 0.1032 +53978TIP3 H173541 3.897 4.054 8.399 -0.4789 -1.1631 -0.9176 +53978TIP3 H273542 3.995 3.939 8.405 0.8444 -0.1732 -2.5601 +53979TIP3 OH273543 10.436 9.435 11.590 -0.1764 0.6321 -0.0322 +53979TIP3 H173544 10.358 9.387 11.616 -0.6799 0.7646 -1.2350 +53979TIP3 H273545 10.476 9.382 11.521 -0.2167 1.4649 -0.7109 +53980TIP3 OH273546 3.573 7.346 20.193 -0.5823 0.2708 0.1708 +53980TIP3 H173547 3.584 7.292 20.115 -2.0554 1.9485 -1.2532 +53980TIP3 H273548 3.501 7.305 20.241 -0.7609 0.1850 -0.1762 +53981TIP3 OH273549 3.093 5.932 13.520 0.2761 -0.3552 -0.6042 +53981TIP3 H173550 3.031 6.004 13.530 -1.5095 -1.5493 -2.4101 +53981TIP3 H273551 3.136 5.948 13.436 2.7225 0.5669 0.6971 +53982TIP3 OH273552 9.003 4.899 9.659 0.0993 -0.3023 0.5410 +53982TIP3 H173553 9.014 4.988 9.692 5.8047 -0.9244 1.2111 +53982TIP3 H273554 8.985 4.846 9.737 -1.1455 -0.1007 0.4202 +53983TIP3 OH273555 9.022 0.201 9.580 -0.0566 -0.5446 0.0272 +53983TIP3 H173556 9.109 0.183 9.615 -0.1081 -2.6086 -0.7838 +53983TIP3 H273557 9.025 0.171 9.490 -1.0141 1.3224 -0.6813 +53984TIP3 OH273558 3.798 2.338 12.017 0.5180 -0.5854 0.0174 +53984TIP3 H173559 3.853 2.370 11.945 0.5995 2.6414 1.3395 +53984TIP3 H273560 3.709 2.337 11.982 0.5778 0.8139 -0.2085 +53985TIP3 OH273561 4.860 9.698 0.881 0.2419 -0.1121 0.0961 +53985TIP3 H173562 4.925 9.762 0.912 0.2937 -0.1940 0.1564 +53985TIP3 H273563 4.793 9.696 0.949 -0.7259 1.2631 -0.7602 +53986TIP3 OH273564 3.454 0.351 12.089 0.2212 -0.3654 0.1272 +53986TIP3 H173565 3.503 0.413 12.035 -1.0452 0.7961 0.2615 +53986TIP3 H273566 3.439 0.276 12.031 2.2216 -0.8342 0.1296 +53987TIP3 OH273567 7.433 6.219 14.841 -0.8205 0.5987 0.1432 +53987TIP3 H173568 7.453 6.154 14.908 -0.7453 0.6127 0.1345 +53987TIP3 H273569 7.349 6.190 14.804 -0.6339 0.3304 -0.0748 +53988TIP3 OH273570 10.607 3.144 10.368 0.2253 0.3978 -0.4557 +53988TIP3 H173571 10.678 3.208 10.376 1.1726 -0.6134 -0.4367 +53988TIP3 H273572 10.604 3.102 10.455 0.5600 -0.5153 -0.8703 +53989TIP3 OH273573 2.805 6.600 14.060 0.6138 0.3168 -0.2456 +53989TIP3 H173574 2.857 6.637 13.989 1.1103 -0.6900 -0.4193 +53989TIP3 H273575 2.714 6.610 14.032 0.8209 -0.5186 -1.2589 +53990TIP3 OH273576 6.279 8.281 4.028 0.7227 0.5155 -0.2849 +53990TIP3 H173577 6.255 8.189 4.046 0.5846 0.7686 0.9347 +53990TIP3 H273578 6.247 8.297 3.939 0.3244 -0.4839 -0.3415 +53991TIP3 OH273579 7.100 8.149 14.000 -0.2442 0.2454 -0.2333 +53991TIP3 H173580 7.136 8.062 13.985 -0.3691 0.1810 -0.1526 +53991TIP3 H273581 7.014 8.134 14.038 0.7634 0.4084 2.2732 +53992TIP3 OH273582 2.756 10.621 22.363 -0.1486 -0.4692 0.5059 +53992TIP3 H173583 2.792 10.657 22.444 -0.3813 -0.5481 0.6467 +53992TIP3 H273584 2.822 10.642 22.297 0.5944 -1.4238 0.9177 +53993TIP3 OH273585 2.243 9.434 12.334 -0.0685 0.3876 0.6066 +53993TIP3 H173586 2.203 9.521 12.345 -1.6235 -0.5100 2.7449 +53993TIP3 H273587 2.285 9.416 12.417 2.8019 0.2164 -0.7744 +53994TIP3 OH273588 3.464 10.958 15.793 -0.5023 -0.0994 -0.5874 +53994TIP3 H173589 3.384 11.010 15.800 0.2836 1.2578 -1.2860 +53994TIP3 H273590 3.499 10.956 15.882 0.2472 1.9277 -0.7850 +53995TIP3 OH273591 11.009 8.552 14.798 0.7600 0.6971 -0.2094 +53995TIP3 H173592 11.024 8.474 14.744 -0.6750 0.3464 -0.1305 +53995TIP3 H273593 11.097 8.576 14.829 1.3383 -0.3632 -0.9436 +53996TIP3 OH273594 7.117 9.893 3.001 -0.1187 0.8883 0.3236 +53996TIP3 H173595 7.109 9.988 2.991 0.6507 0.9651 0.3917 +53996TIP3 H273596 7.139 9.880 3.093 0.7445 0.7147 0.1000 +53997TIP3 OH273597 4.312 1.717 23.514 -0.4806 0.3222 0.3378 +53997TIP3 H173598 4.219 1.733 23.497 -0.0372 2.0383 -0.7575 +53997TIP3 H273599 4.324 1.741 23.606 -1.0978 0.1118 0.4811 +53998TIP3 OH273600 10.128 2.790 12.706 -0.0547 -0.0245 -0.1307 +53998TIP3 H173601 10.167 2.798 12.793 1.3238 -3.6498 -0.2127 +53998TIP3 H273602 10.166 2.861 12.655 2.8379 -0.5586 1.0817 +53999TIP3 OH273603 9.470 5.360 11.559 0.1746 0.0476 -0.4802 +53999TIP3 H173604 9.558 5.328 11.540 1.1447 0.7496 2.3172 +53999TIP3 H273605 9.433 5.295 11.619 -0.1798 1.0643 0.4305 +54000TIP3 OH273606 2.135 10.823 19.426 -0.0845 -0.3032 -0.4322 +54000TIP3 H173607 2.053 10.865 19.450 -0.5083 -0.8448 -0.8986 +54000TIP3 H273608 2.191 10.895 19.398 0.6999 0.4649 2.7448 +54001TIP3 OH273609 1.036 6.070 12.290 0.0211 -0.5099 -0.1097 +54001TIP3 H173610 1.052 6.016 12.213 2.4126 0.9133 -0.7465 +54001TIP3 H273611 0.946 6.100 12.281 0.0784 -0.8254 -2.0788 +54002TIP3 OH273612 0.129 7.263 10.550 -0.4803 -0.1473 -0.1315 +54002TIP3 H173613 0.062 7.310 10.501 -0.0216 1.9596 1.1730 +54002TIP3 H273614 0.195 7.240 10.484 -1.5448 -0.5237 -1.0831 +54003TIP3 OH273615 10.625 1.999 15.662 0.2801 0.0079 -0.5593 +54003TIP3 H173616 10.644 2.092 15.664 0.2160 0.0229 -0.6306 +54003TIP3 H273617 10.594 1.978 15.750 -3.4236 0.8357 -1.5345 +54004TIP3 OH273618 9.829 1.955 9.063 0.4213 0.3143 -0.5127 +54004TIP3 H173619 9.769 2.011 9.015 1.3894 1.6998 -0.1606 +54004TIP3 H273620 9.782 1.932 9.143 0.2807 1.2114 -0.3353 +54005TIP3 OH273621 0.840 4.129 20.481 -0.2321 0.1878 0.0571 +54005TIP3 H173622 0.815 4.220 20.461 -1.8418 -0.0748 0.8015 +54005TIP3 H273623 0.924 4.138 20.527 -1.2755 1.4478 1.8027 +54006TIP3 OH273624 10.074 2.586 14.940 -0.0059 0.0579 0.2744 +54006TIP3 H173625 10.114 2.527 15.004 -0.4497 -1.8205 -1.0998 +54006TIP3 H273626 9.979 2.578 14.956 -0.0988 -0.0954 -0.3193 +54007TIP3 OH273627 7.933 2.606 10.872 -0.3636 -0.2179 0.5905 +54007TIP3 H173628 7.955 2.513 10.870 -0.4797 -0.3018 1.8915 +54007TIP3 H273629 7.863 2.616 10.807 1.3682 -0.5154 -1.4204 +54008TIP3 OH273630 6.755 9.563 3.250 -0.3984 -0.7286 0.2537 +54008TIP3 H173631 6.682 9.533 3.196 -0.1751 2.9529 -2.4108 +54008TIP3 H273632 6.713 9.604 3.326 -1.2133 1.0750 -1.0978 +54009TIP3 OH273633 0.646 7.499 0.659 0.5185 0.3907 -0.4354 +54009TIP3 H173634 0.552 7.519 0.665 1.1356 3.6520 0.5000 +54009TIP3 H273635 0.665 7.451 0.739 0.0304 1.8918 0.6359 +54010TIP3 OH273636 11.101 9.513 12.613 -0.4439 0.4100 0.8494 +54010TIP3 H173637 11.158 9.437 12.626 -2.5323 -1.2602 0.6471 +54010TIP3 H273638 11.091 9.519 12.518 -0.5416 0.7809 0.8802 +54011TIP3 OH273639 6.834 7.586 13.551 -0.1258 -0.0656 -0.4739 +54011TIP3 H173640 6.757 7.640 13.569 0.2389 -0.0707 1.3359 +54011TIP3 H273641 6.798 7.505 13.513 -1.2529 -0.7751 1.8688 +54012TIP3 OH273642 10.262 4.063 8.374 0.4917 0.3224 -0.3399 +54012TIP3 H173643 10.204 4.002 8.330 0.4530 -0.9729 1.4143 +54012TIP3 H273644 10.208 4.106 8.440 1.1585 0.2137 0.2988 +54013TIP3 OH273645 11.272 4.138 12.860 -0.0024 0.5106 -0.3655 +54013TIP3 H173646 11.353 4.174 12.898 1.5895 -2.6492 -0.4490 +54013TIP3 H273647 11.222 4.108 12.935 1.0123 -1.5062 -0.4215 +54014TIP3 OH273648 7.603 11.021 12.017 -0.4839 0.2935 -0.2685 +54014TIP3 H173649 7.543 11.091 11.991 -0.1260 0.9043 0.5353 +54014TIP3 H273650 7.675 11.027 11.955 0.7994 2.3168 1.3146 +54015TIP3 OH273651 9.608 4.691 22.496 0.0061 0.7932 -0.1063 +54015TIP3 H173652 9.613 4.749 22.572 0.6530 -1.7526 1.9619 +54015TIP3 H273653 9.698 4.685 22.464 -0.1309 1.2430 -0.5843 +54016TIP3 OH273654 8.853 4.063 10.162 -0.1714 0.7425 0.4594 +54016TIP3 H173655 8.947 4.063 10.145 0.2034 0.6279 2.3211 +54016TIP3 H273656 8.813 4.069 10.075 1.5251 -0.1239 -0.4342 +54017TIP3 OH273657 3.761 7.022 22.737 -0.0836 0.0174 0.5772 +54017TIP3 H173658 3.783 7.080 22.810 -0.0885 2.5324 -1.3176 +54017TIP3 H273659 3.671 6.995 22.755 0.0708 0.1940 1.7281 +54018TIP3 OH273660 7.149 10.006 14.269 0.5315 0.2707 0.4120 +54018TIP3 H173661 7.236 10.013 14.308 0.2598 0.6573 0.9515 +54018TIP3 H273662 7.092 9.985 14.342 -0.3631 3.2816 0.6902 +54019TIP3 OH273663 1.818 7.903 3.373 0.2584 -0.0947 0.2037 +54019TIP3 H173664 1.759 7.829 3.364 1.1752 -0.8012 -0.1114 +54019TIP3 H273665 1.838 7.906 3.467 -0.5400 0.3704 0.3692 +54020TIP3 OH273666 3.534 2.070 9.883 -0.2256 0.1185 0.9777 +54020TIP3 H173667 3.610 2.080 9.940 0.2662 0.4359 0.2881 +54020TIP3 H273668 3.465 2.038 9.940 0.7712 -1.4214 1.3692 +54021TIP3 OH273669 7.366 4.669 9.387 0.6357 -0.2471 -0.2535 +54021TIP3 H173670 7.396 4.678 9.296 0.2040 1.3466 -0.2640 +54021TIP3 H273671 7.402 4.745 9.432 -0.1016 -0.4150 0.6493 +54022TIP3 OH273672 6.245 1.019 9.434 0.9233 -0.0255 -0.3631 +54022TIP3 H173673 6.226 1.041 9.525 0.2437 -0.8794 -0.2831 +54022TIP3 H273674 6.341 1.021 9.428 1.0245 -1.0186 0.6559 +54023TIP3 OH273675 9.536 10.455 22.774 0.0092 0.5535 0.1889 +54023TIP3 H173676 9.564 10.365 22.787 -1.3679 -0.1195 -1.1320 +54023TIP3 H273677 9.507 10.484 22.861 1.0107 -0.0551 0.7412 +54024TIP3 OH273678 8.799 8.614 13.772 -0.6893 -0.0023 0.0621 +54024TIP3 H173679 8.770 8.665 13.847 -0.4053 -0.4273 0.4674 +54024TIP3 H273680 8.778 8.523 13.796 1.6388 -0.4320 0.7180 +54025TIP3 OH273681 9.703 9.072 22.735 0.0700 0.2095 0.3085 +54025TIP3 H173682 9.723 9.137 22.802 0.2310 1.2135 -0.6937 +54025TIP3 H273683 9.610 9.082 22.719 0.1476 0.3795 -0.0392 +54026TIP3 OH273684 1.468 8.884 7.894 -0.1587 0.5403 -0.2373 +54026TIP3 H173685 1.415 8.835 7.956 -1.5674 1.0165 -1.0349 +54026TIP3 H273686 1.506 8.817 7.837 -0.2513 0.2293 0.0595 +54027TIP3 OH273687 8.900 7.809 22.888 0.4337 0.0165 -0.4047 +54027TIP3 H173688 8.895 7.904 22.898 1.3274 0.4060 -2.9541 +54027TIP3 H273689 8.809 7.779 22.899 0.1630 1.1238 0.5493 +54028TIP3 OH273690 5.653 8.907 12.742 0.6425 0.1664 0.1857 +54028TIP3 H173691 5.635 8.815 12.725 -0.1527 0.2045 0.7504 +54028TIP3 H273692 5.567 8.947 12.751 0.9741 1.0041 -0.2281 +54029TIP3 OH273693 11.702 10.857 13.667 -0.1687 0.5299 -0.3096 +54029TIP3 H173694 11.739 10.770 13.678 -0.8426 0.1339 -1.1108 +54029TIP3 H273695 11.630 10.861 13.729 0.8681 1.1302 0.9081 +54030TIP3 OH273696 1.396 1.457 13.457 0.0908 0.0517 0.2104 +54030TIP3 H173697 1.386 1.429 13.548 0.7450 1.4382 0.7304 +54030TIP3 H273698 1.397 1.375 13.407 -2.4839 -0.6783 1.1912 +54031TIP3 OH273699 7.051 3.546 9.669 0.6095 0.7409 -0.2147 +54031TIP3 H173700 6.994 3.549 9.746 -0.7151 2.5933 -1.2063 +54031TIP3 H273701 7.086 3.457 9.669 -0.9666 0.0654 1.3696 +54032TIP3 OH273702 6.278 8.564 15.965 -0.2458 0.4694 -0.1036 +54032TIP3 H173703 6.339 8.506 15.921 1.0364 2.1224 -0.6342 +54032TIP3 H273704 6.201 8.510 15.982 1.6352 -1.9444 1.3684 +54033TIP3 OH273705 5.740 2.549 8.733 0.2836 -0.1653 0.0829 +54033TIP3 H173706 5.665 2.493 8.712 0.3154 0.1490 -0.8910 +54033TIP3 H273707 5.700 2.628 8.769 -0.0172 0.8610 -2.3151 +54034TIP3 OH273708 1.560 8.676 9.184 -0.2387 0.1436 -0.0387 +54034TIP3 H173709 1.486 8.667 9.124 -1.0584 -0.6002 1.0415 +54034TIP3 H273710 1.529 8.638 9.267 1.4455 -0.4688 0.3603 +54035TIP3 OH273711 11.183 8.466 7.810 -0.1967 0.2448 -0.7663 +54035TIP3 H173712 11.232 8.400 7.761 -0.6515 -1.0308 0.4294 +54035TIP3 H273713 11.092 8.449 7.788 -0.4451 -0.6365 0.7964 +54036TIP3 OH273714 7.868 0.505 13.076 -0.8021 -0.1760 0.4645 +54036TIP3 H173715 7.823 0.554 13.145 -0.0461 -0.2759 1.0357 +54036TIP3 H273716 7.883 0.419 13.114 -1.0346 -0.4665 -0.0958 +54037TIP3 OH273717 10.085 10.885 9.096 -0.1970 0.5508 0.3087 +54037TIP3 H173718 10.127 10.891 9.011 1.8526 0.0027 1.2321 +54037TIP3 H273719 10.128 10.951 9.150 1.3409 -1.6520 1.9784 +54038TIP3 OH273720 10.750 0.524 14.800 0.6803 0.1990 0.2911 +54038TIP3 H173721 10.696 0.453 14.765 -1.6395 1.4549 1.1552 +54038TIP3 H273722 10.745 0.514 14.895 2.3597 0.1220 0.4047 +54039TIP3 OH273723 9.924 9.493 14.515 -0.1538 -0.0150 0.4095 +54039TIP3 H173724 10.008 9.452 14.536 1.2864 2.2198 -0.5575 +54039TIP3 H273725 9.884 9.511 14.600 -0.7840 -3.0699 0.8761 +54040TIP3 OH273726 5.725 5.601 15.617 0.0575 0.5052 -0.1806 +54040TIP3 H173727 5.669 5.529 15.646 0.2999 0.1519 -0.5789 +54040TIP3 H273728 5.702 5.613 15.525 -0.4731 1.4015 0.0551 +54041TIP3 OH273729 0.963 4.103 19.386 0.5982 0.3120 0.0449 +54041TIP3 H173730 1.054 4.074 19.387 -0.2162 -2.7432 -0.8058 +54041TIP3 H273731 0.928 4.066 19.305 -1.8564 -0.2949 1.2847 +54042TIP3 OH273732 11.156 11.293 19.642 0.2526 0.2315 -0.1223 +54042TIP3 H173733 11.124 11.246 19.565 -0.2051 -0.0738 0.2416 +54042TIP3 H273734 11.190 11.224 19.699 0.1973 0.4115 0.1281 +54043TIP3 OH273735 4.526 10.062 12.122 0.3119 0.1379 0.3588 +54043TIP3 H173736 4.542 10.136 12.180 0.8911 -0.8440 1.4975 +54043TIP3 H273737 4.438 10.076 12.088 0.2736 1.1489 0.8311 +54044TIP3 OH273738 11.091 3.512 15.201 -0.4861 0.1788 -0.4449 +54044TIP3 H173739 11.051 3.548 15.281 0.6632 0.6905 -0.0776 +54044TIP3 H273740 11.040 3.550 15.130 0.2419 2.0385 -0.0351 +54045TIP3 OH273741 10.463 1.993 13.011 -0.2861 0.0092 0.2137 +54045TIP3 H173742 10.486 2.018 13.100 1.2389 0.7281 -0.3468 +54045TIP3 H273743 10.488 2.069 12.957 -1.4184 -0.3033 -0.8085 +54046TIP3 OH273744 3.501 2.770 11.597 0.1970 0.1138 0.1748 +54046TIP3 H173745 3.580 2.769 11.651 -0.5659 1.1992 1.3839 +54046TIP3 H273746 3.444 2.705 11.636 0.2971 -0.3475 -0.4257 +54047TIP3 OH273747 9.432 10.891 15.639 -0.3744 -0.4198 0.7052 +54047TIP3 H173748 9.526 10.872 15.649 0.1135 0.4175 -1.6656 +54047TIP3 H273749 9.388 10.814 15.675 1.1402 -0.2492 3.1154 +54048TIP3 OH273750 2.875 3.107 9.742 0.0333 -0.4801 0.0235 +54048TIP3 H173751 2.867 3.054 9.822 -0.3415 -0.1228 0.2235 +54048TIP3 H273752 2.861 3.044 9.671 -1.8319 -0.4126 0.2830 +54049TIP3 OH273753 6.842 11.243 11.863 0.5914 0.3054 -0.2302 +54049TIP3 H173754 6.832 11.324 11.913 1.4184 -0.1136 0.6757 +54049TIP3 H273755 6.934 11.243 11.835 0.2745 0.2709 -1.2998 +54050TIP3 OH273756 5.138 6.279 12.836 -0.1249 0.0843 0.0005 +54050TIP3 H173757 5.060 6.314 12.877 -0.8566 -2.3689 0.8787 +54050TIP3 H273758 5.194 6.252 12.909 -0.5766 -2.5028 -0.5064 +54051TIP3 OH273759 6.692 11.369 10.872 1.2575 -0.3411 0.5513 +54051TIP3 H173760 6.760 11.305 10.851 0.7154 -0.6474 -0.3230 +54051TIP3 H273761 6.680 11.361 10.967 1.4155 -1.3139 0.4998 +54052TIP3 OH273762 8.639 0.390 21.733 -0.4049 -0.2412 0.5231 +54052TIP3 H173763 8.579 0.451 21.775 -2.8713 -1.0001 -1.5871 +54052TIP3 H273764 8.630 0.309 21.784 1.6486 0.5823 2.3450 +54053TIP3 OH273765 9.742 6.362 22.797 0.4906 0.0536 -0.0107 +54053TIP3 H173766 9.764 6.417 22.872 0.2250 -0.4367 0.4388 +54053TIP3 H273767 9.685 6.294 22.833 -0.0950 0.1269 -0.7613 +54054TIP3 OH273768 5.971 8.471 10.028 -0.2727 -0.4124 0.1258 +54054TIP3 H173769 5.894 8.450 10.080 0.0974 -2.3540 -0.0248 +54054TIP3 H273770 6.035 8.404 10.051 -0.1304 -1.4672 -2.8847 +54055TIP3 OH273771 0.590 2.819 11.047 0.5846 -0.2406 -0.2199 +54055TIP3 H173772 0.597 2.826 10.951 0.0392 0.8896 -0.1885 +54055TIP3 H273773 0.556 2.904 11.075 -1.7700 -1.3750 0.7009 +54056TIP3 OH273774 6.888 6.974 15.206 0.2796 0.3775 0.5329 +54056TIP3 H173775 6.818 7.038 15.219 0.1650 0.1393 1.1134 +54056TIP3 H273776 6.881 6.915 15.281 -0.1584 -0.8136 -0.4093 +54057TIP3 OH273777 0.216 9.441 12.957 -0.4941 0.7858 -0.3641 +54057TIP3 H173778 0.308 9.420 12.940 -0.2876 0.1772 1.2712 +54057TIP3 H273779 0.175 9.440 12.871 0.8119 -0.0474 -1.0155 +54058TIP3 OH273780 5.649 3.363 2.671 -0.1212 -0.1663 -0.3244 +54058TIP3 H173781 5.582 3.403 2.726 -0.1364 -0.1379 -0.3630 +54058TIP3 H273782 5.719 3.428 2.666 -0.5509 0.2519 -1.1536 +54059TIP3 OH273783 6.411 9.620 10.255 1.0391 0.0996 -0.5031 +54059TIP3 H173784 6.435 9.555 10.320 -0.3268 -1.9999 -1.9842 +54059TIP3 H273785 6.316 9.626 10.260 1.0622 1.2640 -1.0736 +54060TIP3 OH273786 4.010 7.360 13.147 0.6407 0.0638 0.4234 +54060TIP3 H173787 4.075 7.396 13.207 1.7935 -0.1427 -0.6687 +54060TIP3 H273788 3.926 7.388 13.184 1.2678 -0.4525 2.3824 +54061TIP3 OH273789 0.140 10.290 12.673 0.4537 0.5330 0.5114 +54061TIP3 H173790 0.201 10.286 12.747 -0.2673 1.9227 1.2052 +54061TIP3 H273791 0.196 10.306 12.597 1.1943 -0.8369 0.7241 +54062TIP3 OH273792 0.823 9.547 10.276 0.0244 0.2896 0.5095 +54062TIP3 H173793 0.758 9.526 10.343 -0.6218 0.3884 -0.0808 +54062TIP3 H273794 0.791 9.504 10.197 0.2438 1.0316 0.0120 +54063TIP3 OH273795 8.756 4.483 11.033 -0.4366 -0.4696 0.0586 +54063TIP3 H173796 8.842 4.512 11.063 -1.7358 1.1411 2.6397 +54063TIP3 H273797 8.762 4.481 10.938 3.0437 -2.6004 0.1671 +54064TIP3 OH273798 2.005 4.980 8.139 0.1622 0.0365 -0.6624 +54064TIP3 H173799 1.930 5.017 8.092 0.4080 0.3565 -0.8105 +54064TIP3 H273800 2.015 4.892 8.102 0.1665 0.1749 -0.9974 +54065TIP3 OH273801 5.608 10.163 14.251 -0.6427 -0.1496 0.0124 +54065TIP3 H173802 5.627 10.153 14.157 -0.4293 -2.9078 0.2461 +54065TIP3 H273803 5.525 10.117 14.263 -0.1678 -0.7072 1.3176 +54066TIP3 OH273804 4.390 1.265 10.182 -0.1764 0.2462 0.1434 +54066TIP3 H173805 4.449 1.215 10.238 -2.8492 -2.3221 0.9140 +54066TIP3 H273806 4.397 1.355 10.215 0.6253 -0.6153 2.5561 +54067TIP3 OH273807 3.872 9.132 10.239 -0.3088 0.3087 -0.4233 +54067TIP3 H173808 3.911 9.204 10.288 -1.6255 1.5751 -1.1555 +54067TIP3 H273809 3.830 9.175 10.164 -0.2560 -1.3375 -1.4416 +54068TIP3 OH273810 5.071 5.407 1.030 -0.2350 0.1232 -0.8584 +54068TIP3 H173811 5.067 5.427 0.937 0.5208 0.2404 -0.8701 +54068TIP3 H273812 5.114 5.321 1.034 -0.1819 0.1616 -0.6090 +54069TIP3 OH273813 0.565 8.241 14.485 -0.5122 -0.0043 -0.2183 +54069TIP3 H173814 0.534 8.295 14.412 -1.4059 -1.1709 -0.7339 +54069TIP3 H273815 0.658 8.227 14.467 -0.2908 1.2400 -0.1326 +54070TIP3 OH273816 0.251 1.438 8.191 -0.0363 1.0059 0.1435 +54070TIP3 H173817 0.298 1.495 8.251 1.8940 -0.9944 0.6399 +54070TIP3 H273818 0.294 1.452 8.106 0.5289 0.2099 0.2954 +54071TIP3 OH273819 5.458 0.076 8.990 0.3918 -0.3202 -0.1817 +54071TIP3 H173820 5.482 0.055 8.900 1.2772 1.1986 -0.3274 +54071TIP3 H273821 5.483 -0.003 9.040 -0.3187 -1.2650 -1.2670 +54072TIP3 OH273822 4.687 1.162 13.892 -0.0640 0.3998 -0.3075 +54072TIP3 H173823 4.748 1.145 13.820 0.8394 -2.3025 0.9561 +54072TIP3 H273824 4.602 1.133 13.859 0.4407 -1.3456 -0.1495 +54073TIP3 OH273825 9.369 6.934 10.875 0.2953 -0.2605 0.1491 +54073TIP3 H173826 9.365 6.926 10.970 1.0982 -3.8156 0.0170 +54073TIP3 H273827 9.280 6.914 10.845 0.3008 -0.2317 0.1116 +54074TIP3 OH273828 9.457 8.134 15.255 -0.4287 0.5113 0.0174 +54074TIP3 H173829 9.394 8.145 15.184 1.3524 3.0084 -1.3099 +54074TIP3 H273830 9.493 8.046 15.242 -3.1427 -0.7944 0.5314 +54075TIP3 OH273831 9.168 3.469 16.234 0.6377 -0.1397 -0.5314 +54075TIP3 H173832 9.154 3.485 16.140 0.4120 -0.3919 -0.5389 +54075TIP3 H273833 9.259 3.438 16.239 1.4530 2.0293 -0.4216 +54076TIP3 OH273834 6.441 3.351 12.492 -0.4688 0.3604 0.2984 +54076TIP3 H173835 6.525 3.397 12.485 -0.8266 1.0450 0.4135 +54076TIP3 H273836 6.464 3.259 12.481 0.4577 0.4218 1.4596 +54077TIP3 OH273837 6.041 4.822 9.248 -0.2499 0.4377 0.0065 +54077TIP3 H173838 6.024 4.738 9.290 1.0675 -0.2251 -0.7248 +54077TIP3 H273839 6.094 4.801 9.171 1.7160 2.0815 0.8044 +54078TIP3 OH273840 10.058 2.957 15.505 0.7638 -0.4148 -0.1272 +54078TIP3 H173841 10.116 3.030 15.523 -0.1397 0.1328 0.6259 +54078TIP3 H273842 10.035 2.967 15.413 0.5933 0.2999 -0.0145 +54079TIP3 OH273843 8.058 5.029 9.297 -0.4765 0.2563 -0.0461 +54079TIP3 H173844 7.972 5.013 9.258 0.0058 1.8757 -1.9483 +54079TIP3 H273845 8.058 5.122 9.318 1.1296 0.5113 -1.0027 +54080TIP3 OH273846 6.334 5.972 11.612 0.3965 -0.2955 0.3896 +54080TIP3 H173847 6.309 5.894 11.562 -0.3138 0.4495 -0.4661 +54080TIP3 H273848 6.389 5.939 11.683 0.7247 -1.4853 -0.3924 +54081TIP3 OH273849 11.682 1.852 13.590 0.2616 0.2540 -0.1655 +54081TIP3 H173850 11.661 1.945 13.589 -0.5351 0.1415 2.0725 +54081TIP3 H273851 11.597 1.808 13.592 0.6291 -0.5657 -1.2954 +54082TIP3 OH273852 4.995 9.676 15.919 -0.2621 0.2053 -0.0458 +54082TIP3 H173853 4.912 9.645 15.953 -0.6152 1.7537 0.5626 +54082TIP3 H273854 5.009 9.624 15.840 -1.0783 -1.0815 0.6248 +54083TIP3 OH273855 10.334 9.179 13.553 0.7968 -0.3039 0.4985 +54083TIP3 H173856 10.411 9.135 13.516 0.3985 -0.9690 0.4436 +54083TIP3 H273857 10.283 9.206 13.476 0.1594 -1.3483 0.5282 +54084TIP3 OH273858 8.516 1.716 8.178 0.4314 -0.1472 -0.1575 +54084TIP3 H173859 8.551 1.629 8.200 1.3963 0.4656 0.8346 +54084TIP3 H273860 8.582 1.777 8.211 -1.3892 1.0551 1.5079 +54085TIP3 OH273861 10.088 10.318 12.640 -0.1413 0.2469 0.2595 +54085TIP3 H173862 10.041 10.262 12.579 -0.1042 0.1607 0.3103 +54085TIP3 H273863 10.174 10.276 12.650 -0.1506 0.2543 0.3784 +54086TIP3 OH273864 6.688 8.952 11.747 -0.4946 0.1460 0.0806 +54086TIP3 H173865 6.659 8.862 11.760 1.1695 -0.3245 0.8984 +54086TIP3 H273866 6.619 8.993 11.696 -2.8017 -0.7194 2.2972 +54087TIP3 OH273867 7.305 10.000 10.920 -0.2427 -0.0077 0.5955 +54087TIP3 H173868 7.308 9.963 11.008 -1.2996 -1.8302 -0.0821 +54087TIP3 H273869 7.263 10.085 10.931 0.0659 -0.0055 1.8900 +54088TIP3 OH273870 1.677 4.602 12.407 0.0166 0.4118 -0.9776 +54088TIP3 H173871 1.719 4.666 12.349 -0.8804 1.3905 -0.5880 +54088TIP3 H273872 1.744 4.578 12.470 0.5394 0.5105 -1.4873 +54089TIP3 OH273873 2.283 9.661 23.342 0.2241 0.1886 0.0389 +54089TIP3 H173874 2.356 9.618 23.298 -0.6324 -2.1254 0.7077 +54089TIP3 H273875 2.320 9.742 23.377 2.7816 -1.3777 1.2835 +54090TIP3 OH273876 4.600 10.110 9.285 0.1963 -0.0400 0.6646 +54090TIP3 H173877 4.615 10.099 9.378 -0.7594 1.1150 0.9822 +54090TIP3 H273878 4.677 10.071 9.243 0.7073 -0.4320 1.9274 +54091TIP3 OH273879 0.815 10.521 7.908 -0.3489 0.5435 -0.6783 +54091TIP3 H173880 0.816 10.448 7.846 -1.0677 0.1387 -0.2331 +54091TIP3 H273881 0.906 10.531 7.935 -0.5959 -2.4844 1.8836 +54092TIP3 OH273882 4.777 10.838 15.048 -0.1028 0.2155 -0.5447 +54092TIP3 H173883 4.769 10.841 14.953 0.7773 -0.4968 -0.6594 +54092TIP3 H273884 4.843 10.904 15.069 1.0864 -0.8974 -0.6375 +54093TIP3 OH273885 0.055 1.319 10.872 -0.0174 0.4787 0.5791 +54093TIP3 H173886 0.114 1.347 10.943 0.7196 0.1954 0.0920 +54093TIP3 H273887 0.081 1.229 10.854 1.8153 1.4058 -1.9984 +54094TIP3 OH273888 8.600 9.006 22.981 0.1493 0.1699 -0.5076 +54094TIP3 H173889 8.630 8.919 23.009 0.9017 0.5634 -0.0831 +54094TIP3 H273890 8.594 9.057 23.062 -1.2041 0.2495 -0.6374 +54095TIP3 OH273891 9.243 4.698 11.957 -0.4952 -0.0618 0.3952 +54095TIP3 H173892 9.225 4.654 12.040 -0.2302 -2.8674 -0.9290 +54095TIP3 H273893 9.310 4.764 11.979 0.7886 -1.8350 2.1639 +54096TIP3 OH273894 9.800 10.159 1.670 0.4868 0.3488 -0.7928 +54096TIP3 H173895 9.867 10.105 1.710 -0.0153 0.0921 -0.2820 +54096TIP3 H273896 9.717 10.122 1.701 0.1178 0.9506 -1.0291 +54097TIP3 OH273897 8.605 8.425 11.885 0.3762 -0.0479 -0.1391 +54097TIP3 H173898 8.666 8.363 11.847 -0.2871 0.0416 -1.4400 +54097TIP3 H273899 8.624 8.425 11.978 -0.0899 -2.7571 0.0407 +54098TIP3 OH273900 9.814 8.714 15.486 -0.6452 0.1821 -0.0420 +54098TIP3 H173901 9.773 8.724 15.400 0.4664 1.5763 -0.4562 +54098TIP3 H273902 9.748 8.672 15.540 -1.7989 0.3740 -1.2710 +54099TIP3 OH273903 8.535 2.030 0.780 0.2098 0.4771 -0.2488 +54099TIP3 H173904 8.576 1.970 0.843 -1.4366 0.3579 0.7700 +54099TIP3 H273905 8.560 2.117 0.810 0.7938 0.3778 -0.4309 +54100TIP3 OH273906 6.256 3.373 19.725 -0.5479 -0.0554 0.2359 +54100TIP3 H173907 6.351 3.383 19.738 -0.8115 2.6454 0.5206 +54100TIP3 H273908 6.233 3.297 19.779 1.2061 0.1946 1.4257 +54101TIP3 OH273909 3.468 3.256 13.345 -0.2600 0.2921 -0.7007 +54101TIP3 H173910 3.490 3.223 13.432 0.9756 3.0272 0.1396 +54101TIP3 H273911 3.537 3.319 13.325 -2.6181 2.7203 -1.8817 +54102TIP3 OH273912 3.903 6.055 12.830 0.0165 -0.7322 0.1947 +54102TIP3 H173913 3.848 6.054 12.908 0.2121 0.1627 0.3502 +54102TIP3 H273914 3.874 6.131 12.780 0.8520 -0.4642 0.0920 +54103TIP3 OH273915 2.215 11.613 12.848 0.2646 0.0749 0.4864 +54103TIP3 H173916 2.181 11.684 12.794 0.4663 -0.5632 -0.5273 +54103TIP3 H273917 2.304 11.640 12.871 -0.9072 1.8840 3.3983 +54104TIP3 OH273918 8.137 10.380 14.485 0.9107 0.2891 0.1512 +54104TIP3 H173919 8.093 10.430 14.416 0.6305 -0.4963 -0.2564 +54104TIP3 H273920 8.071 10.317 14.514 0.8223 1.0060 1.5769 +54105TIP3 OH273921 3.299 11.281 9.103 -0.1863 -0.1534 0.5452 +54105TIP3 H173922 3.343 11.338 9.165 -1.5536 1.1463 0.3737 +54105TIP3 H273923 3.256 11.215 9.157 -1.9283 1.3518 1.1097 +54106TIP3 OH273924 10.910 10.653 10.843 0.1011 0.7492 0.1138 +54106TIP3 H173925 10.887 10.738 10.882 -0.2116 -0.2379 2.2058 +54106TIP3 H273926 10.889 10.589 10.911 -1.4016 -1.2182 -2.0303 +54107TIP3 OH273927 11.627 4.229 14.183 0.1388 0.1723 0.0187 +54107TIP3 H173928 11.676 4.258 14.106 1.7596 0.9760 1.2897 +54107TIP3 H273929 11.562 4.298 14.197 1.1409 1.0621 0.4865 +54108TIP3 OH273930 11.585 3.311 8.978 -0.0971 0.2568 -0.2940 +54108TIP3 H173931 11.530 3.242 9.014 -0.9630 0.2908 -1.4966 +54108TIP3 H273932 11.552 3.391 9.019 -0.5633 0.2110 -0.5753 +54109TIP3 OH273933 10.539 1.485 9.170 -0.3567 0.9092 0.1021 +54109TIP3 H173934 10.635 1.488 9.165 -0.3558 0.4246 -0.2643 +54109TIP3 H273935 10.509 1.537 9.096 -0.3700 0.2068 -0.3945 +54110TIP3 OH273936 10.150 9.862 10.139 -0.4023 -0.4994 -0.6115 +54110TIP3 H173937 10.121 9.807 10.212 0.0103 0.7217 0.5110 +54110TIP3 H273938 10.106 9.946 10.153 -0.5500 -0.3387 -1.9533 +54111TIP3 OH273939 9.832 10.601 13.154 0.0554 -0.2396 0.3503 +54111TIP3 H173940 9.880 10.526 13.188 -0.9888 -0.2843 1.8322 +54111TIP3 H273941 9.804 10.574 13.067 0.8356 -1.0476 0.3409 +54112TIP3 OH273942 9.002 5.176 14.121 -0.3855 0.1990 -0.3299 +54112TIP3 H173943 9.078 5.218 14.081 -1.0940 0.7658 -1.1313 +54112TIP3 H273944 8.984 5.101 14.064 -0.4574 0.0839 -0.1593 +54113TIP3 OH273945 1.104 4.883 10.665 -0.3655 -0.2355 -0.1904 +54113TIP3 H173946 1.179 4.910 10.718 -1.3945 1.5240 0.5018 +54113TIP3 H273947 1.029 4.895 10.723 -1.2018 -2.0246 -0.8327 +54114TIP3 OH273948 1.759 3.028 9.316 -0.1033 -0.0109 0.0560 +54114TIP3 H173949 1.719 3.076 9.243 -0.0290 0.0970 0.0853 +54114TIP3 H273950 1.796 2.949 9.276 0.3739 0.2908 -0.1050 +54115TIP3 OH273951 0.525 6.607 11.294 -0.3996 0.4794 0.7703 +54115TIP3 H173952 0.576 6.526 11.294 2.4930 2.1574 1.6855 +54115TIP3 H273953 0.514 6.628 11.201 0.4803 -0.0305 0.5384 +54116TIP3 OH273954 8.606 10.334 16.599 0.5528 -0.0211 -0.1054 +54116TIP3 H173955 8.546 10.321 16.672 0.4439 -1.5691 -0.4413 +54116TIP3 H273956 8.597 10.427 16.576 -1.0304 -0.0251 0.4302 +54117TIP3 OH273957 2.226 0.101 12.112 0.6636 -0.5419 -0.4035 +54117TIP3 H173958 2.209 0.182 12.160 -1.0837 -0.4841 -1.0272 +54117TIP3 H273959 2.225 0.126 12.020 -2.8214 -1.5975 -0.8029 +54118TIP3 OH273960 2.849 0.044 12.311 -0.2241 -0.5308 0.0252 +54118TIP3 H173961 2.869 0.096 12.389 3.1308 -0.9693 -0.4073 +54118TIP3 H273962 2.780 0.093 12.266 0.5805 1.8713 1.2439 +54119TIP3 OH273963 4.353 8.466 16.048 -0.5258 -0.6173 0.3692 +54119TIP3 H173964 4.309 8.466 15.963 -0.5937 -0.3261 0.4038 +54119TIP3 H273965 4.289 8.503 16.109 0.8027 2.8689 -0.1550 +54120TIP3 OH273966 10.949 8.980 10.384 -0.1977 0.0033 0.1299 +54120TIP3 H173967 10.990 8.967 10.470 1.0179 -0.4947 -0.4889 +54120TIP3 H273968 10.992 9.059 10.350 1.8297 -1.6655 -1.3791 +54121TIP3 OH273969 8.813 10.130 10.475 -0.2713 0.9264 0.1263 +54121TIP3 H173970 8.865 10.050 10.487 0.3459 1.3453 0.2676 +54121TIP3 H273971 8.725 10.106 10.505 -0.1524 0.2276 -0.0711 +54122TIP3 OH273972 6.299 10.561 8.562 0.1827 -0.0841 -0.1280 +54122TIP3 H173973 6.224 10.608 8.525 0.4670 0.7318 0.3109 +54122TIP3 H273974 6.355 10.542 8.488 -0.1554 -0.1428 -0.3723 +54123TIP3 OH273975 1.603 10.546 11.795 0.4653 0.5689 0.3428 +54123TIP3 H173976 1.539 10.565 11.863 0.0922 -1.6162 0.6873 +54123TIP3 H273977 1.688 10.557 11.838 0.2574 0.4846 0.7767 +54124TIP3 OH273978 2.398 8.440 11.136 -0.0664 0.2035 -0.4254 +54124TIP3 H173979 2.433 8.502 11.199 0.4553 -0.6843 0.1689 +54124TIP3 H273980 2.423 8.354 11.169 -1.1142 -0.3588 -1.0230 +54125TIP3 OH273981 1.492 3.192 12.526 0.4340 -0.5632 0.5502 +54125TIP3 H173982 1.408 3.234 12.546 -1.0625 -3.4834 0.9210 +54125TIP3 H273983 1.555 3.237 12.582 -0.6631 2.2603 -0.3417 +54126TIP3 OH273984 6.929 6.049 14.327 0.0660 0.2481 -0.0293 +54126TIP3 H173985 6.901 6.083 14.412 1.8317 -0.3981 0.8517 +54126TIP3 H273986 6.945 6.127 14.274 1.0814 0.7353 0.9626 +54127TIP3 OH273987 11.500 9.634 9.600 -0.0751 0.5874 0.9230 +54127TIP3 H173988 11.536 9.571 9.538 1.6754 1.4814 0.9493 +54127TIP3 H273989 11.510 9.592 9.685 1.4059 0.9840 0.9771 +54128TIP3 OH273990 3.691 2.229 7.851 -0.4246 -0.5942 0.4827 +54128TIP3 H173991 3.619 2.219 7.787 -0.3385 -0.8535 0.4225 +54128TIP3 H273992 3.732 2.142 7.854 -0.4303 -0.5850 0.8959 +54129TIP3 OH273993 10.058 9.793 15.954 0.5612 -0.4034 0.0537 +54129TIP3 H173994 10.085 9.811 16.044 0.8724 0.3705 -0.1839 +54129TIP3 H273995 10.013 9.709 15.958 -1.0919 0.4626 1.2728 +54130TIP3 OH273996 6.472 8.219 8.689 -0.3899 -0.6122 0.0282 +54130TIP3 H173997 6.567 8.215 8.694 -0.2035 1.3030 -1.0688 +54130TIP3 H273998 6.445 8.251 8.775 -0.1538 -2.0123 0.6552 +54131TIP3 OH273999 7.107 10.592 13.476 -0.3031 0.3897 -0.3519 +54131TIP3 H174000 7.032 10.575 13.532 -0.9500 -0.2167 -1.3675 +54131TIP3 H274001 7.080 10.666 13.421 0.0613 0.5371 -0.3386 +54132TIP3 OH274002 7.356 11.096 9.426 -0.3453 0.9839 -0.9826 +54132TIP3 H174003 7.354 11.079 9.520 0.6517 1.4414 -0.8564 +54132TIP3 H274004 7.265 11.113 9.402 -0.7200 0.0572 -0.2620 +54133TIP3 OH274005 1.396 4.037 0.292 -0.2658 0.4033 0.3343 +54133TIP3 H174006 1.305 4.021 0.314 0.3239 -0.4211 2.4093 +54133TIP3 H274007 1.411 3.986 0.212 -1.5546 0.4391 0.0487 +54134TIP3 OH274008 0.150 2.323 13.598 0.1395 0.5824 0.0031 +54134TIP3 H174009 0.228 2.270 13.614 0.0289 0.5749 0.5365 +54134TIP3 H274010 0.106 2.279 13.525 0.4801 0.4210 -0.1102 +54135TIP3 OH274011 8.597 1.380 9.565 0.0916 0.1270 0.2482 +54135TIP3 H174012 8.532 1.422 9.622 0.6625 1.1196 0.1893 +54135TIP3 H274013 8.546 1.316 9.515 -0.4814 -0.5731 1.6485 +54136TIP3 OH274014 10.381 10.148 10.572 0.4192 -0.0709 -0.2702 +54136TIP3 H174015 10.447 10.132 10.505 -0.2151 0.5791 -1.0858 +54136TIP3 H274016 10.379 10.068 10.624 0.3467 -0.9438 -1.5555 +54137TIP3 OH274017 5.330 7.554 13.728 -0.5096 -0.1357 0.1716 +54137TIP3 H174018 5.282 7.631 13.758 0.5036 0.9864 -0.9503 +54137TIP3 H274019 5.421 7.571 13.754 -0.1202 -0.5221 -0.8729 +54138TIP3 OH274020 6.866 6.780 13.925 -0.4479 0.0661 0.0222 +54138TIP3 H174021 6.840 6.764 13.834 -0.9659 -2.1083 0.5085 +54138TIP3 H274022 6.961 6.780 13.924 -0.3959 2.4300 -0.8594 +54139TIP3 OH274023 7.010 4.069 14.501 -0.0921 -0.1850 -0.1195 +54139TIP3 H174024 6.939 4.042 14.559 -1.2220 0.2777 -1.2639 +54139TIP3 H274025 7.004 4.009 14.426 1.6406 -1.0727 0.3911 +54140TIP3 OH274026 10.513 5.663 9.594 0.4446 0.3115 -0.4411 +54140TIP3 H174027 10.424 5.682 9.625 0.9194 0.2253 1.0259 +54140TIP3 H274028 10.500 5.614 9.513 -0.8844 -1.3603 0.7244 +54141TIP3 OH274029 0.693 5.294 12.257 -0.8485 -0.0171 -0.2822 +54141TIP3 H174030 0.754 5.222 12.271 -2.8998 -1.8787 -0.3322 +54141TIP3 H274031 0.607 5.252 12.257 -2.0443 2.2497 -1.7468 +54142TIP3 OH274032 11.031 10.712 0.718 -0.6427 0.5849 -0.5639 +54142TIP3 H174033 10.994 10.798 0.700 0.7608 1.6464 1.2722 +54142TIP3 H274034 10.960 10.665 0.761 -1.0260 1.2984 -0.3966 +54143TIP3 OH274035 1.398 7.038 13.342 -0.0840 0.2691 -0.5921 +54143TIP3 H174036 1.424 7.010 13.429 0.0783 0.2972 -0.6304 +54143TIP3 H274037 1.362 6.960 13.301 -0.4049 0.3209 -0.4084 +54144TIP3 OH274038 4.315 1.819 10.083 -0.6039 0.1051 -0.4461 +54144TIP3 H174039 4.355 1.774 10.009 -1.4366 -0.5895 -0.4909 +54144TIP3 H274040 4.328 1.912 10.065 -0.0916 -0.0792 -1.0501 +54145TIP3 OH274041 1.427 2.863 13.526 -0.1242 -0.0976 0.0943 +54145TIP3 H174042 1.464 2.944 13.560 1.1863 -0.2229 -0.9393 +54145TIP3 H274043 1.430 2.802 13.600 -0.1001 0.4784 0.5714 +54146TIP3 OH274044 3.850 11.406 21.941 -0.4502 0.1972 -0.3895 +54146TIP3 H174045 3.802 11.468 21.887 0.2542 1.9801 0.9424 +54146TIP3 H274046 3.888 11.344 21.879 -3.2681 -0.4937 -1.5926 +54147TIP3 OH274047 8.903 7.076 12.975 0.4310 0.4273 -0.6936 +54147TIP3 H174048 8.945 7.077 12.889 1.8920 -0.8855 -0.0405 +54147TIP3 H274049 8.928 6.992 13.013 -2.2216 -0.1099 0.0747 +54148TIP3 OH274050 7.393 6.289 2.012 -0.0829 0.4171 0.0521 +54148TIP3 H174051 7.435 6.356 2.066 0.0593 -0.2090 0.7258 +54148TIP3 H274052 7.439 6.208 2.033 -0.6681 -0.0127 -0.2881 +54149TIP3 OH274053 2.188 7.161 8.789 0.0309 0.0356 -0.3520 +54149TIP3 H174054 2.233 7.227 8.843 0.9274 -0.4341 -0.5057 +54149TIP3 H274055 2.191 7.197 8.701 0.5276 -0.2012 -0.4375 +54150TIP3 OH274056 9.055 5.672 11.995 0.2001 0.5665 -0.2012 +54150TIP3 H174057 9.130 5.721 12.029 1.4136 -0.9522 -0.5827 +54150TIP3 H274058 9.052 5.593 12.048 0.8795 -0.9054 -2.2491 +54151TIP3 OH274059 2.631 0.146 9.391 0.3294 0.0502 0.3413 +54151TIP3 H174060 2.555 0.091 9.409 0.4220 -0.1809 0.0235 +54151TIP3 H274061 2.661 0.174 9.478 1.8596 -2.5173 0.7495 +54152TIP3 OH274062 1.068 6.762 15.272 0.0494 -0.6373 0.5378 +54152TIP3 H174063 1.092 6.769 15.179 -1.1525 -1.2631 0.1434 +54152TIP3 H274064 0.988 6.708 15.271 0.2250 -0.9582 1.9717 +54153TIP3 OH274065 10.419 4.314 7.557 -0.1553 0.0573 -0.2739 +54153TIP3 H174066 10.346 4.373 7.574 -0.0056 -0.7835 4.9749 +54153TIP3 H274067 10.383 4.227 7.572 1.4519 -0.5215 0.3906 +54154TIP3 OH274068 7.716 6.093 11.797 -0.0600 -0.3391 -0.3904 +54154TIP3 H174069 7.660 6.163 11.763 -0.0891 -1.2606 -2.3794 +54154TIP3 H274070 7.791 6.139 11.835 -0.9686 0.8168 0.0831 +54155TIP3 OH274071 3.751 3.670 0.572 -0.3379 -0.1582 0.0543 +54155TIP3 H174072 3.824 3.705 0.520 -1.1135 0.8425 -0.3733 +54155TIP3 H274073 3.788 3.658 0.660 0.4243 0.0646 -0.2292 +54156TIP3 OH274074 6.029 10.907 9.368 -0.0686 0.0533 0.3630 +54156TIP3 H174075 6.085 10.847 9.417 -0.0337 -0.5129 -0.3518 +54156TIP3 H274076 6.088 10.974 9.335 -0.1712 0.7453 1.5301 +54157TIP3 OH274077 4.522 11.331 15.488 0.2338 -0.9491 0.0231 +54157TIP3 H174078 4.537 11.291 15.403 0.9931 -0.8647 0.1155 +54157TIP3 H274079 4.525 11.425 15.472 -1.6542 -0.8867 -0.2138 +54158TIP3 OH274080 11.361 8.992 11.114 -0.5023 0.0840 0.4291 +54158TIP3 H174081 11.376 9.064 11.175 -0.1797 -0.1713 0.6492 +54158TIP3 H274082 11.270 9.005 11.085 0.1081 1.6634 -0.9638 +54159TIP3 OH274083 8.711 2.876 15.521 0.2496 -0.6613 -0.1866 +54159TIP3 H174084 8.635 2.926 15.553 0.9771 0.6002 -0.3608 +54159TIP3 H274085 8.705 2.883 15.426 0.6670 -0.4327 -0.1951 +54160TIP3 OH274086 11.523 9.863 9.972 -0.4022 0.1582 -0.1865 +54160TIP3 H174087 11.609 9.900 9.988 -1.2600 1.3899 1.9293 +54160TIP3 H274088 11.463 9.938 9.973 -1.5989 -0.7363 -0.9749 +54161TIP3 OH274089 8.389 0.558 8.926 -0.1951 0.2060 0.1182 +54161TIP3 H174090 8.436 0.517 8.854 0.5975 0.5339 0.4361 +54161TIP3 H274091 8.301 0.520 8.923 -0.7737 1.5790 -2.1638 +54162TIP3 OH274092 8.745 2.443 21.666 0.8202 -0.4154 -0.1658 +54162TIP3 H174093 8.785 2.506 21.726 0.3297 -0.1889 -0.0777 +54162TIP3 H274094 8.658 2.427 21.701 -0.1279 1.0182 -1.7344 +54163TIP3 OH274095 3.279 10.270 22.748 -0.0574 -0.0210 -0.0483 +54163TIP3 H174096 3.273 10.252 22.654 -0.9462 -1.0947 0.1959 +54163TIP3 H274097 3.349 10.212 22.779 0.3608 0.4669 -0.0736 +54164TIP3 OH274098 6.478 4.604 12.636 -0.0047 -0.5280 -0.8728 +54164TIP3 H174099 6.440 4.614 12.548 1.2272 -0.6845 -1.4441 +54164TIP3 H274100 6.558 4.553 12.621 0.8337 0.4495 0.1914 +54165TIP3 OH274101 4.577 5.997 10.590 -0.6074 0.0530 -0.4190 +54165TIP3 H174102 4.574 6.063 10.520 -0.0528 0.1364 -0.3659 +54165TIP3 H274103 4.662 6.011 10.632 -1.3128 0.6209 0.8687 +54166TIP3 OH274104 9.733 4.544 8.435 0.1493 0.5342 0.1695 +54166TIP3 H174105 9.642 4.514 8.442 -0.1095 1.3822 0.5898 +54166TIP3 H274106 9.728 4.639 8.449 1.0881 0.6032 0.0908 +54167TIP3 OH274107 8.751 3.857 13.558 0.2710 -0.0957 0.3120 +54167TIP3 H174108 8.656 3.846 13.553 0.3694 -1.1564 0.5625 +54167TIP3 H274109 8.770 3.858 13.652 0.4412 0.8317 0.2787 +54168TIP3 OH274110 4.571 8.267 9.348 -0.3463 -0.6328 0.0414 +54168TIP3 H174111 4.522 8.339 9.387 -1.4716 -1.1629 -0.3395 +54168TIP3 H274112 4.628 8.236 9.418 -0.9595 -0.3595 0.6783 +54169TIP3 OH274113 1.509 6.252 11.717 0.6353 -0.1380 0.0760 +54169TIP3 H174114 1.501 6.195 11.794 1.7896 -1.5091 -0.7737 +54169TIP3 H274115 1.493 6.194 11.642 1.5589 0.7097 -0.8035 +54170TIP3 OH274116 6.056 4.979 0.171 0.4153 0.1667 0.0193 +54170TIP3 H174117 6.133 5.037 0.174 -0.0998 0.9510 -1.1821 +54170TIP3 H274118 6.088 4.899 0.128 0.4712 0.6496 -0.8552 +54171TIP3 OH274119 0.926 2.541 10.480 0.1388 -0.0181 -0.7016 +54171TIP3 H174120 0.975 2.594 10.542 0.4435 -0.3622 -0.6443 +54171TIP3 H274121 0.989 2.519 10.411 0.0535 -0.4143 -0.6578 +54172TIP3 OH274122 3.643 11.272 2.172 -0.3509 0.4589 -0.1461 +54172TIP3 H174123 3.608 11.206 2.232 1.5584 0.5442 1.1818 +54172TIP3 H274124 3.570 11.331 2.155 -1.4745 -0.7062 0.4972 +54173TIP3 OH274125 1.872 4.977 9.669 -0.2530 -0.1134 0.3590 +54173TIP3 H174126 1.795 5.025 9.700 -0.6500 -0.3301 -0.2580 +54173TIP3 H274127 1.909 5.033 9.601 -0.6521 -0.6207 -0.2826 +54174TIP3 OH274128 11.648 8.512 13.265 -0.5554 0.1220 -0.0941 +54174TIP3 H174129 11.741 8.532 13.274 -0.2743 -1.0068 -0.4109 +54174TIP3 H274130 11.620 8.565 13.191 -0.1404 0.3809 -0.0702 +54175TIP3 OH274131 10.700 11.198 10.083 -0.6085 0.1380 0.0636 +54175TIP3 H174132 10.703 11.215 9.989 -2.2951 -0.7863 -0.1999 +54175TIP3 H274133 10.714 11.284 10.123 0.1168 0.5481 -1.0074 +54176TIP3 OH274134 2.554 2.262 14.416 0.2526 0.5168 0.0729 +54176TIP3 H174135 2.492 2.191 14.397 -0.1105 1.1485 -1.1601 +54176TIP3 H274136 2.602 2.275 14.335 -0.8009 2.7695 -0.2471 +54177TIP3 OH274137 4.288 10.719 14.863 -0.4349 -0.1082 0.4932 +54177TIP3 H174138 4.283 10.814 14.852 -2.4035 -0.0641 1.3366 +54177TIP3 H274139 4.347 10.706 14.937 1.9058 0.2615 -1.1858 +54178TIP3 OH274140 10.232 0.490 3.231 0.7310 0.0597 0.1553 +54178TIP3 H174141 10.190 0.560 3.180 2.1603 0.1146 -0.9993 +54178TIP3 H274142 10.203 0.409 3.190 1.7740 0.1002 -0.7011 +54179TIP3 OH274143 10.372 6.916 10.927 0.2363 -0.1015 0.2405 +54179TIP3 H174144 10.401 6.948 10.841 -0.0521 0.1519 0.2375 +54179TIP3 H274145 10.313 6.983 10.960 0.6662 0.0036 0.8237 +54180TIP3 OH274146 9.585 0.715 14.766 0.0170 -0.2368 -0.7783 +54180TIP3 H174147 9.608 0.728 14.858 0.7898 -0.5639 -0.9220 +54180TIP3 H274148 9.668 0.695 14.723 -0.3336 -0.0478 -1.5568 +54181TIP3 OH274149 6.292 5.578 10.006 0.1250 -0.0045 0.3699 +54181TIP3 H174150 6.340 5.657 9.982 -1.0787 0.5884 -0.1881 +54181TIP3 H274151 6.202 5.608 10.020 -0.1669 -1.1322 1.0598 +54182TIP3 OH274152 4.803 0.553 10.733 -0.0363 0.0727 -0.1094 +54182TIP3 H174153 4.830 0.487 10.669 -0.0383 0.7439 -0.8073 +54182TIP3 H274154 4.885 0.579 10.775 -0.2719 -2.1051 1.9157 +54183TIP3 OH274155 7.985 6.144 11.310 0.2181 -0.1230 0.3492 +54183TIP3 H174156 7.897 6.154 11.346 0.2790 -0.9311 0.7310 +54183TIP3 H274157 8.043 6.152 11.385 0.5074 0.8479 0.0351 +54184TIP3 OH274158 7.088 7.502 12.054 -0.0546 0.5415 0.8507 +54184TIP3 H174159 7.154 7.452 12.006 -1.4365 1.0885 -1.8069 +54184TIP3 H274160 7.136 7.576 12.091 0.6896 1.8157 -2.3565 +54185TIP3 OH274161 10.359 0.956 12.653 -0.4579 0.4871 0.5642 +54185TIP3 H174162 10.415 0.888 12.689 0.8402 0.5927 -1.1029 +54185TIP3 H274163 10.337 0.925 12.565 -0.6579 1.7696 0.1341 +54186TIP3 OH274164 11.006 10.646 3.419 -0.0698 -0.5150 0.9310 +54186TIP3 H174165 10.926 10.604 3.450 -1.6198 1.3858 -0.2444 +54186TIP3 H274166 10.992 10.739 3.435 1.5934 -0.0558 0.0027 +54187TIP3 OH274167 3.924 11.623 13.425 0.2674 -0.2626 0.0801 +54187TIP3 H174168 3.886 11.658 13.506 -1.3077 0.5410 -0.9617 +54187TIP3 H274169 3.987 11.690 13.398 -0.5273 0.3521 -0.2972 +54188TIP3 OH274170 8.191 8.307 11.922 -0.2417 0.0196 0.2977 +54188TIP3 H174171 8.215 8.397 11.947 1.1374 -0.4051 0.6203 +54188TIP3 H274172 8.115 8.286 11.977 1.0232 0.0912 2.1869 +54189TIP3 OH274173 0.516 8.363 13.251 -0.4218 0.0040 -0.3444 +54189TIP3 H174174 0.537 8.292 13.191 0.1444 0.8209 -1.1457 +54189TIP3 H274175 0.447 8.328 13.307 0.9287 -1.7046 0.3362 +54190TIP3 OH274176 0.948 7.775 20.670 0.0161 -0.4134 0.0441 +54190TIP3 H174177 0.992 7.810 20.748 0.1035 -0.0444 -0.1669 +54190TIP3 H274178 0.878 7.721 20.705 -2.2535 2.5325 0.4860 +54191TIP3 OH274179 3.664 4.319 15.135 0.0093 0.7146 -0.3561 +54191TIP3 H174180 3.569 4.325 15.123 -0.4016 1.2984 2.4389 +54191TIP3 H274181 3.684 4.227 15.120 -0.9902 0.5714 -0.9319 +54192TIP3 OH274182 6.079 7.212 15.892 0.3193 -0.0534 -0.5059 +54192TIP3 H174183 6.063 7.119 15.880 -0.5642 -0.0347 0.3743 +54192TIP3 H274184 6.174 7.219 15.905 0.1676 -1.1499 1.7568 +54193TIP3 OH274185 5.362 4.039 11.790 0.4764 -0.4344 0.1873 +54193TIP3 H174186 5.387 4.122 11.829 -0.2796 0.8156 -1.8602 +54193TIP3 H274187 5.446 3.995 11.772 0.9521 0.5554 -0.0867 +54194TIP3 OH274188 2.656 9.351 23.430 -0.2136 0.0925 0.2668 +54194TIP3 H174189 2.589 9.284 23.416 0.4412 -0.6955 0.7992 +54194TIP3 H274190 2.690 9.333 23.517 1.1079 0.1038 -0.2305 +54195TIP3 OH274191 8.023 8.164 15.597 0.3581 -0.7405 0.3430 +54195TIP3 H174192 8.065 8.239 15.555 0.4975 -0.1861 1.4397 +54195TIP3 H274193 8.092 8.098 15.602 0.2596 -0.9270 -0.5424 +54196TIP3 OH274194 2.132 10.148 7.692 0.2036 0.6252 0.2754 +54196TIP3 H174195 2.101 10.134 7.782 -0.5626 2.7465 0.4117 +54196TIP3 H274196 2.162 10.239 7.692 1.5386 0.2113 -1.2709 +54197TIP3 OH274197 2.878 3.032 14.169 -0.0213 -0.2663 0.0209 +54197TIP3 H174198 2.830 2.994 14.244 -0.4099 -1.0282 -0.5998 +54197TIP3 H274199 2.815 3.091 14.128 0.5498 1.0138 0.9241 +54198TIP3 OH274200 5.160 10.488 12.673 -0.0254 -0.3442 -0.0196 +54198TIP3 H174201 5.154 10.494 12.768 -1.5349 0.0709 -0.0980 +54198TIP3 H274202 5.076 10.524 12.642 -0.1718 -1.7655 -1.4464 +54199TIP3 OH274203 4.438 8.568 5.194 -0.1730 -0.4895 0.2295 +54199TIP3 H174204 4.500 8.591 5.264 0.4192 0.6076 -0.6180 +54199TIP3 H274205 4.382 8.645 5.185 -0.3438 -0.6823 -0.3960 +54200TIP3 OH274206 7.262 1.286 16.123 0.7200 -0.1289 -0.3224 +54200TIP3 H174207 7.358 1.287 16.114 0.9562 0.0296 1.7693 +54200TIP3 H274208 7.243 1.200 16.161 0.4352 1.0411 2.4019 +54201TIP3 OH274209 10.549 2.109 8.713 0.9427 -0.3696 -0.5489 +54201TIP3 H174210 10.484 2.063 8.767 2.7542 -0.2863 1.8695 +54201TIP3 H274211 10.577 2.044 8.649 0.7010 -1.4374 0.3960 +54202TIP3 OH274212 10.401 2.328 10.106 -0.3761 0.1486 0.3677 +54202TIP3 H174213 10.345 2.303 10.180 -1.1656 0.5347 -0.0933 +54202TIP3 H274214 10.490 2.313 10.138 -0.5967 1.9796 2.0651 +54203TIP3 OH274215 2.728 3.241 10.520 0.0430 0.1319 -0.0237 +54203TIP3 H174216 2.766 3.329 10.520 -1.7652 0.9673 0.6202 +54203TIP3 H274217 2.693 3.230 10.609 -1.2044 -0.5471 -0.5671 +54204TIP3 OH274218 11.352 6.279 20.985 0.3998 0.1065 0.1077 +54204TIP3 H174219 11.306 6.195 20.981 1.4731 -0.6594 1.9970 +54204TIP3 H274220 11.283 6.344 20.981 -0.5147 -0.8814 -0.8534 +54205TIP3 OH274221 1.501 10.277 13.042 -0.4256 0.0634 -0.1526 +54205TIP3 H174222 1.514 10.308 12.952 -0.5930 -1.6760 -0.8173 +54205TIP3 H274223 1.517 10.354 13.097 0.2964 1.0106 -1.6336 +54206TIP3 OH274224 4.419 7.023 0.203 0.3897 -0.2762 0.1588 +54206TIP3 H174225 4.463 7.023 0.288 0.6421 2.4019 0.1108 +54206TIP3 H274226 4.374 7.107 0.199 0.1185 -0.4591 -2.2555 +54207TIP3 OH274227 1.839 0.115 7.796 -0.4838 -0.4142 0.4314 +54207TIP3 H174228 1.876 0.039 7.841 0.4522 -0.2719 -0.0625 +54207TIP3 H274229 1.913 0.175 7.787 0.1238 -1.4689 -3.5442 +54208TIP3 OH274230 10.052 5.814 9.463 -0.1230 -0.8206 -0.4216 +54208TIP3 H174231 10.105 5.830 9.541 -0.6706 -1.7336 0.1597 +54208TIP3 H274232 9.974 5.768 9.496 -0.6970 -0.6000 -1.4141 +54209TIP3 OH274233 1.679 1.444 13.078 0.8452 -0.0820 -0.1047 +54209TIP3 H174234 1.723 1.481 13.155 -0.3131 -0.4330 0.7606 +54209TIP3 H274235 1.648 1.521 13.029 1.9469 0.1548 -0.4745 +54210TIP3 OH274236 10.230 6.338 22.976 0.2857 0.1646 0.4363 +54210TIP3 H174237 10.255 6.430 22.966 2.0930 -0.5182 -2.5805 +54210TIP3 H274238 10.218 6.306 22.887 0.4980 -2.7368 1.3364 +54211TIP3 OH274239 2.460 10.916 20.853 0.2030 -0.4548 0.0599 +54211TIP3 H174240 2.551 10.889 20.867 0.1694 -0.0033 1.2620 +54211TIP3 H274241 2.430 10.945 20.939 -1.5990 -2.0706 0.0259 +54212TIP3 OH274242 0.664 3.666 12.470 -0.8245 0.0032 0.4300 +54212TIP3 H174243 0.573 3.673 12.442 -0.5258 1.0869 -0.3126 +54212TIP3 H274244 0.713 3.722 12.409 0.4791 -1.3428 0.1938 +54213TIP3 OH274245 3.331 9.574 11.665 -0.1207 -0.1921 -0.0410 +54213TIP3 H174246 3.387 9.607 11.735 0.1719 0.9455 -0.7705 +54213TIP3 H274247 3.281 9.503 11.705 0.2308 0.2483 1.2327 +54214TIP3 OH274248 0.400 11.122 0.712 -0.2352 0.0964 0.3447 +54214TIP3 H174249 0.487 11.160 0.701 1.2878 -3.2223 -0.4634 +54214TIP3 H274250 0.355 11.139 0.629 0.2031 0.5957 0.2090 +54215TIP3 OH274251 9.866 2.111 14.234 -0.1333 0.0911 0.2202 +54215TIP3 H174252 9.844 2.018 14.237 -0.3980 0.1695 0.9087 +54215TIP3 H274253 9.939 2.121 14.295 -1.6622 0.7252 2.0621 +54216TIP3 OH274254 8.751 2.916 9.947 0.2556 -0.1625 0.4915 +54216TIP3 H174255 8.772 2.954 10.032 0.4578 -0.6205 0.6510 +54216TIP3 H274256 8.657 2.900 9.950 0.1657 0.3232 0.4189 +54217TIP3 OH274257 10.020 2.756 14.333 -0.3411 -0.6970 0.1230 +54217TIP3 H174258 10.052 2.666 14.342 -0.6154 -0.7380 0.7788 +54217TIP3 H274259 10.100 2.810 14.332 -0.2165 -0.7794 1.9738 +54218TIP3 OH274260 9.796 11.201 15.621 -0.1369 0.0917 -0.4767 +54218TIP3 H174261 9.770 11.120 15.667 -1.6587 0.4645 -0.6243 +54218TIP3 H274262 9.727 11.214 15.556 0.6392 0.9747 -1.1361 +54219TIP3 OH274263 10.930 10.302 1.640 -0.1820 0.1396 0.9060 +54219TIP3 H174264 11.019 10.338 1.635 0.2576 -0.9930 -3.4624 +54219TIP3 H274265 10.885 10.358 1.703 1.8868 5.0826 -1.4469 +54220TIP3 OH274266 9.941 11.313 9.882 0.8595 -0.3710 0.5012 +54220TIP3 H174267 9.955 11.319 9.788 2.3074 -2.3809 0.5254 +54220TIP3 H274268 9.867 11.253 9.891 -1.6130 2.4862 0.6431 +54221TIP3 OH274269 1.684 5.846 12.169 0.0391 -0.0999 0.4782 +54221TIP3 H174270 1.699 5.919 12.108 1.0522 -0.6769 0.0192 +54221TIP3 H274271 1.627 5.786 12.121 -1.4811 0.7452 1.1601 +54222TIP3 OH274272 0.324 10.338 21.581 -0.5545 0.1964 0.1975 +54222TIP3 H174273 0.378 10.268 21.545 -0.1195 -0.1381 1.4377 +54222TIP3 H274274 0.356 10.350 21.671 -1.9967 0.5412 0.7058 +54223TIP3 OH274275 9.102 1.008 23.163 0.2731 -0.2885 -0.7758 +54223TIP3 H174276 9.165 0.967 23.222 0.1211 -0.0023 -0.4120 +54223TIP3 H274277 9.154 1.063 23.106 0.5861 -1.6296 -1.8428 +54224TIP3 OH274278 2.619 2.941 13.084 0.3002 0.3168 0.2345 +54224TIP3 H174279 2.559 2.948 13.158 -0.6680 -0.1864 -0.4824 +54224TIP3 H274280 2.588 3.007 13.021 -0.5294 -1.0237 -0.8188 +54225TIP3 OH274281 11.448 5.888 12.748 0.0074 -0.3141 -0.4433 +54225TIP3 H174282 11.431 5.977 12.778 0.4643 0.0125 -1.1278 +54225TIP3 H274283 11.543 5.883 12.743 0.1441 -1.6566 2.0034 +54226TIP3 OH274284 7.789 4.930 14.621 -0.4600 0.5817 0.7404 +54226TIP3 H174285 7.753 5.011 14.659 -1.7217 -0.1027 1.0713 +54226TIP3 H274286 7.760 4.861 14.681 0.8081 -0.0931 0.5947 +54227TIP3 OH274287 11.395 5.785 9.644 -0.1449 -0.2736 -0.0722 +54227TIP3 H174288 11.361 5.696 9.642 -0.7223 -0.0601 -0.2821 +54227TIP3 H274289 11.425 5.801 9.554 1.9212 -0.9695 0.4563 +54228TIP3 OH274290 11.034 9.632 14.115 -0.1983 0.0917 -0.2229 +54228TIP3 H174291 10.987 9.688 14.177 0.6803 1.7686 -0.9980 +54228TIP3 H274292 11.119 9.674 14.105 0.9365 -2.0353 -0.0047 +54229TIP3 OH274293 4.783 3.688 3.119 0.8141 0.0849 -0.5326 +54229TIP3 H174294 4.773 3.642 3.202 0.8118 0.3585 -0.3786 +54229TIP3 H274295 4.768 3.621 3.052 -0.6096 0.1534 -0.3132 +54230TIP3 OH274296 11.404 5.487 9.354 -0.5200 0.0610 -0.5765 +54230TIP3 H174297 11.476 5.499 9.415 0.0721 1.3447 -1.4767 +54230TIP3 H274298 11.325 5.504 9.405 -0.2396 -1.4672 0.4501 +54231TIP3 OH274299 4.198 2.499 0.437 0.1221 -0.0998 0.0589 +54231TIP3 H174300 4.117 2.492 0.386 1.0441 -2.8068 -1.2574 +54231TIP3 H274301 4.267 2.481 0.374 1.5446 -0.6131 1.6947 +54232TIP3 OH274302 5.987 6.493 12.102 0.5412 0.0630 0.4927 +54232TIP3 H174303 5.985 6.542 12.184 1.5297 1.1403 -0.0986 +54232TIP3 H274304 5.898 6.498 12.068 -0.2983 -1.7497 2.2349 +54233TIP3 OH274305 8.008 0.532 2.593 -0.1378 -0.2316 -0.2147 +54233TIP3 H174306 8.057 0.559 2.670 -2.6907 -0.2481 1.5406 +54233TIP3 H274307 7.934 0.482 2.628 -2.5838 1.5264 -2.4596 +54234TIP3 OH274308 6.088 8.183 8.891 -1.1881 0.5697 0.3527 +54234TIP3 H174309 6.056 8.272 8.884 -0.2650 0.9744 1.0560 +54234TIP3 H274310 6.135 8.167 8.809 1.0351 1.7468 1.3123 +54235TIP3 OH274311 7.641 7.177 15.076 0.1303 0.7294 0.2179 +54235TIP3 H174312 7.593 7.259 15.061 -0.4643 -0.0835 -3.2041 +54235TIP3 H274313 7.573 7.110 15.078 0.7574 0.1009 1.0917 +54236TIP3 OH274314 4.940 10.613 9.586 -0.3313 -0.2561 -0.0490 +54236TIP3 H174315 4.924 10.699 9.625 0.1737 -0.0086 -0.3823 +54236TIP3 H274316 4.878 10.555 9.631 -1.1493 0.4043 -0.2965 +54237TIP3 OH274317 7.934 2.026 1.018 -0.2339 0.4043 -0.4500 +54237TIP3 H174318 7.928 2.073 1.101 1.8048 -0.3931 0.2215 +54237TIP3 H274319 7.930 2.094 0.952 -0.7290 1.1733 0.3490 +54238TIP3 OH274320 11.151 7.604 10.560 0.1491 -0.7000 -0.1103 +54238TIP3 H174321 11.185 7.688 10.592 -0.8726 -0.4458 0.3555 +54238TIP3 H274322 11.103 7.625 10.480 -0.9353 -0.6743 0.5284 +54239TIP3 OH274323 6.967 5.674 19.730 0.0883 -0.2603 0.4599 +54239TIP3 H174324 7.015 5.606 19.683 -0.7849 -0.8185 0.3564 +54239TIP3 H274325 6.957 5.745 19.667 -1.0366 -0.9830 -0.2180 +54240TIP3 OH274326 5.733 4.667 8.885 -0.1878 -0.1327 -0.4369 +54240TIP3 H174327 5.736 4.731 8.957 1.9090 -0.8214 0.1414 +54240TIP3 H274328 5.695 4.716 8.812 -0.8145 1.0771 0.6492 +54241TIP3 OH274329 2.522 0.149 0.839 -0.5283 0.3245 -0.6750 +54241TIP3 H174330 2.514 0.080 0.905 0.0936 0.4303 -0.4847 +54241TIP3 H274331 2.493 0.108 0.758 0.1079 -0.2498 -0.6206 +54242TIP3 OH274332 9.617 4.732 15.928 0.1309 0.2876 -0.0308 +54242TIP3 H174333 9.677 4.658 15.934 0.7669 0.7751 -0.2918 +54242TIP3 H274334 9.592 4.736 15.836 1.1849 1.2337 -0.2902 +54243TIP3 OH274335 4.940 7.510 9.997 -0.2390 0.2719 0.7684 +54243TIP3 H174336 4.984 7.587 9.960 -2.4519 1.6257 0.7555 +54243TIP3 H274337 4.956 7.517 10.091 0.9293 -0.2024 0.6248 +54244TIP3 OH274338 0.194 9.922 11.837 -0.1177 -0.4326 -0.2960 +54244TIP3 H174339 0.221 9.954 11.751 1.0936 -1.2590 -0.2638 +54244TIP3 H274340 0.271 9.875 11.870 -1.2820 -2.0480 0.2777 +54245TIP3 OH274341 7.855 8.335 8.808 -0.1711 -0.5080 -0.4100 +54245TIP3 H174342 7.857 8.375 8.895 -1.0363 0.6163 -0.8907 +54245TIP3 H274343 7.774 8.366 8.769 -0.1582 -1.5998 -1.3523 +54246TIP3 OH274344 7.542 10.352 14.332 -0.2334 -0.2932 0.0166 +54246TIP3 H174345 7.595 10.286 14.288 -2.2565 -1.8302 -0.2433 +54246TIP3 H274346 7.466 10.363 14.275 -0.4382 1.5492 0.5759 +54247TIP3 OH274347 5.885 3.413 14.769 0.1755 -0.2368 -0.4358 +54247TIP3 H174348 5.940 3.339 14.745 0.7880 -0.6844 2.0642 +54247TIP3 H274349 5.945 3.476 14.809 -0.6515 0.7305 -0.6750 +54248TIP3 OH274350 7.154 4.352 8.768 -0.5889 0.3916 -0.4332 +54248TIP3 H174351 7.113 4.301 8.698 0.1771 -0.4891 -0.2550 +54248TIP3 H274352 7.194 4.426 8.723 1.0209 -0.8489 -1.1278 +54249TIP3 OH274353 1.466 4.118 12.542 0.1025 0.2189 -0.1397 +54249TIP3 H174354 1.413 4.195 12.522 0.5213 0.7922 0.8432 +54249TIP3 H274355 1.413 4.067 12.603 -0.6780 -0.9105 -1.7155 +54250TIP3 OH274356 6.490 1.383 12.194 -0.1474 0.0501 0.0021 +54250TIP3 H174357 6.406 1.420 12.165 0.0731 -0.2372 -1.0740 +54250TIP3 H274358 6.491 1.396 12.288 -1.0607 0.7642 -0.0704 +54251TIP3 OH274359 0.477 8.898 8.100 0.3662 0.6515 -0.1431 +54251TIP3 H174360 0.430 8.941 8.172 0.3687 2.1413 -0.9799 +54251TIP3 H274361 0.420 8.826 8.074 -0.5074 1.2090 0.1780 +54252TIP3 OH274362 2.700 3.546 12.347 -0.1612 0.5171 -0.1716 +54252TIP3 H174363 2.663 3.631 12.370 3.4648 2.0258 0.6234 +54252TIP3 H274364 2.645 3.515 12.275 -0.8028 4.1743 -1.4535 +54253TIP3 OH274365 0.121 7.710 15.815 0.2858 -0.2339 -0.2090 +54253TIP3 H174366 0.063 7.757 15.755 0.3188 -1.1142 -0.9550 +54253TIP3 H274367 0.123 7.620 15.781 1.6551 -0.3542 0.1140 +54254TIP3 OH274368 8.770 7.720 8.552 0.3278 0.3950 -0.5292 +54254TIP3 H174369 8.806 7.754 8.634 1.1751 -0.8227 -0.3672 +54254TIP3 H274370 8.840 7.732 8.488 1.2077 -2.1825 -0.1687 +54255TIP3 OH274371 8.203 10.422 21.169 -0.1238 0.0276 0.0119 +54255TIP3 H174372 8.116 10.441 21.135 -0.5460 -0.8554 0.5347 +54255TIP3 H274373 8.259 10.414 21.092 -0.4761 0.7289 -0.3206 +54256TIP3 OH274374 7.445 2.746 1.160 0.8254 0.5885 -0.0836 +54256TIP3 H174375 7.390 2.821 1.136 1.0970 0.7615 -0.1774 +54256TIP3 H274376 7.426 2.680 1.093 -1.0048 -0.2484 1.1861 +54257TIP3 OH274377 10.834 10.656 13.881 -0.0973 0.0396 0.2454 +54257TIP3 H174378 10.806 10.573 13.842 2.1018 -0.5960 -0.1320 +54257TIP3 H274379 10.912 10.634 13.931 1.5523 2.0941 -1.2028 +54258TIP3 OH274380 9.591 7.862 15.212 0.2680 -0.6670 0.7044 +54258TIP3 H174381 9.553 7.845 15.126 -0.0047 1.1083 0.4158 +54258TIP3 H274382 9.563 7.789 15.266 -2.9528 0.0924 0.2801 +54259TIP3 OH274383 5.572 9.112 10.705 1.0479 0.0189 0.1699 +54259TIP3 H174384 5.525 9.187 10.742 0.9099 1.1080 -2.0509 +54259TIP3 H274385 5.559 9.042 10.769 -1.2029 1.0951 0.9986 +54260TIP3 OH274386 0.231 3.116 7.796 0.2993 0.0781 -0.2491 +54260TIP3 H174387 0.324 3.124 7.818 -0.2204 1.5254 1.6130 +54260TIP3 H274388 0.223 3.028 7.757 2.1959 -0.6126 0.8255 +54261TIP3 OH274389 8.787 8.445 7.504 -0.0260 0.0220 -0.4111 +54261TIP3 H174390 8.840 8.501 7.561 -1.0442 0.4872 0.0932 +54261TIP3 H274391 8.701 8.441 7.547 -0.3350 -0.9194 -1.0878 +54262TIP3 OH274392 4.989 2.610 9.232 -0.5935 -0.1633 -0.7740 +54262TIP3 H174393 4.894 2.602 9.227 -0.5770 -1.0088 0.0424 +54262TIP3 H274394 5.023 2.531 9.190 -0.2408 0.3139 -1.4013 +54263TIP3 OH274395 0.642 9.476 10.460 0.1930 -0.3185 -0.0389 +54263TIP3 H174396 0.548 9.482 10.442 0.3031 -0.8591 -0.8710 +54263TIP3 H274397 0.648 9.458 10.553 -0.5748 -1.4016 -0.1815 +54264TIP3 OH274398 3.894 10.988 13.210 -0.2971 -0.4058 0.0161 +54264TIP3 H174399 3.947 11.063 13.182 -0.5130 0.5819 2.1174 +54264TIP3 H274400 3.896 10.928 13.135 2.6922 0.1639 -0.4636 +54265TIP3 OH274401 5.589 7.337 9.683 0.2550 -0.5559 -0.1109 +54265TIP3 H174402 5.543 7.381 9.754 0.7703 -2.2601 1.3671 +54265TIP3 H274403 5.655 7.399 9.655 -2.1408 1.5410 -1.5673 +54266TIP3 OH274404 9.218 1.398 22.052 -0.5607 -0.8013 -0.0642 +54266TIP3 H174405 9.292 1.456 22.035 -1.6752 0.3905 -1.0985 +54266TIP3 H274406 9.213 1.392 22.147 1.2059 -1.4215 0.0395 +54267TIP3 OH274407 8.354 7.863 19.956 -0.1919 -0.3226 0.0147 +54267TIP3 H174408 8.295 7.905 20.019 0.2445 -1.2329 1.0850 +54267TIP3 H274409 8.305 7.861 19.874 -2.0852 -1.9007 1.0838 +54268TIP3 OH274410 10.299 8.004 7.624 -0.3587 0.3984 -0.0304 +54268TIP3 H174411 10.239 7.933 7.600 0.3595 0.0658 -0.8713 +54268TIP3 H274412 10.316 8.051 7.543 -0.4792 1.2860 0.4396 +54269TIP3 OH274413 1.520 2.000 11.409 -0.2218 -0.3731 -0.6266 +54269TIP3 H174414 1.439 1.996 11.460 0.8218 0.5698 1.1873 +54269TIP3 H274415 1.508 2.075 11.351 -0.1020 0.7365 0.7204 +54270TIP3 OH274416 11.158 3.758 14.596 -0.5336 -0.6366 0.2587 +54270TIP3 H174417 11.236 3.806 14.568 -2.1424 1.4640 -0.8890 +54270TIP3 H274418 11.178 3.666 14.575 1.0757 0.0138 -1.3200 +54271TIP3 OH274419 10.507 3.508 14.454 0.5791 0.0842 -0.0168 +54271TIP3 H174420 10.469 3.587 14.491 -1.7103 -0.9791 0.0875 +54271TIP3 H274421 10.475 3.506 14.363 0.9621 -0.4869 -0.1426 +54272TIP3 OH274422 11.399 8.467 21.689 0.0241 0.7854 0.3428 +54272TIP3 H174423 11.388 8.562 21.695 0.6999 0.8253 0.9482 +54272TIP3 H274424 11.381 8.435 21.777 -0.0596 0.3584 0.1738 +54273TIP3 OH274425 1.550 3.522 13.206 -0.2492 -0.5499 0.0202 +54273TIP3 H174426 1.524 3.525 13.298 -0.2863 0.2185 -0.0115 +54273TIP3 H274427 1.632 3.474 13.206 0.6077 0.8426 0.6773 +54274TIP3 OH274428 4.588 10.824 7.835 0.2731 0.3052 -0.4416 +54274TIP3 H174429 4.563 10.731 7.840 0.2342 0.3503 0.3951 +54274TIP3 H274430 4.523 10.863 7.776 -0.3336 -0.0104 -0.0033 +54275TIP3 OH274431 10.451 6.332 7.346 0.1430 0.0265 -0.5057 +54275TIP3 H174432 10.355 6.331 7.341 -0.0823 2.0709 1.6338 +54275TIP3 H274433 10.479 6.387 7.273 -0.5508 1.6270 0.3858 +54276TIP3 OH274434 0.697 3.405 9.451 0.2058 -0.1109 -0.0835 +54276TIP3 H174435 0.751 3.331 9.424 2.3155 1.8018 -1.5331 +54276TIP3 H274436 0.747 3.482 9.423 -1.8878 1.8754 1.2928 +54277TIP3 OH274437 5.857 7.611 16.098 0.0242 -0.3198 0.3950 +54277TIP3 H174438 5.882 7.678 16.034 -0.9899 -0.6561 -0.3729 +54277TIP3 H274439 5.762 7.622 16.108 0.3862 1.0233 3.3423 +54278TIP3 OH274440 8.140 2.327 12.896 0.5048 0.0543 0.2578 +54278TIP3 H174441 8.183 2.245 12.872 1.1686 0.9209 -1.8109 +54278TIP3 H274442 8.098 2.356 12.815 0.6875 1.9575 0.7995 +54279TIP3 OH274443 10.657 11.426 14.686 -0.4959 -0.0989 -0.0805 +54279TIP3 H174444 10.636 11.334 14.701 0.6756 -0.3220 0.3448 +54279TIP3 H274445 10.662 11.434 14.591 0.8106 -0.8362 -0.0941 +54280TIP3 OH274446 11.369 8.861 14.981 -0.1905 0.1731 -0.3489 +54280TIP3 H174447 11.331 8.812 15.054 0.9404 -2.9383 -1.6929 +54280TIP3 H274448 11.461 8.872 15.004 0.5116 -2.0563 -1.7550 +54281TIP3 OH274449 10.747 11.411 13.716 0.0020 -0.0270 -0.1239 +54281TIP3 H174450 10.765 11.380 13.627 1.9057 0.5397 0.0187 +54281TIP3 H274451 10.765 11.505 13.713 -1.0351 0.2044 0.5911 +54282TIP3 OH274452 5.368 3.965 2.092 -0.2640 0.2203 0.0876 +54282TIP3 H174453 5.340 3.925 2.010 0.8276 -0.6873 0.1394 +54282TIP3 H274454 5.439 4.025 2.067 1.2259 -1.2937 0.5224 +54283TIP3 OH274455 3.450 3.792 12.265 -0.2611 0.5551 -0.2413 +54283TIP3 H174456 3.523 3.841 12.303 -0.6384 0.8226 0.1430 +54283TIP3 H274457 3.380 3.797 12.331 0.2099 -1.8500 0.5459 +54284TIP3 OH274458 6.678 10.135 15.202 0.1642 0.3820 -0.7213 +54284TIP3 H174459 6.721 10.132 15.288 0.7345 0.2532 -1.0083 +54284TIP3 H274460 6.728 10.200 15.152 -1.2155 1.7433 -0.4119 +54285TIP3 OH274461 9.841 1.929 15.045 0.8407 0.0299 -0.4582 +54285TIP3 H174462 9.759 1.934 15.095 0.6978 -0.6272 -0.6253 +54285TIP3 H274463 9.816 1.956 14.956 0.8804 0.1773 -0.4250 +54286TIP3 OH274464 8.354 9.984 13.422 -0.7378 -0.4159 -0.0530 +54286TIP3 H174465 8.443 9.969 13.454 -0.5418 -1.2481 -0.9295 +54286TIP3 H274466 8.298 9.938 13.484 -0.4704 -0.7641 -0.0629 +54287TIP3 OH274467 -0.004 4.017 14.918 -0.2051 0.2347 0.5541 +54287TIP3 H174468 0.092 4.012 14.915 -0.0698 2.4410 -0.4006 +54287TIP3 H274469 -0.026 4.000 15.010 1.1898 0.8021 1.0203 +54288TIP3 OH274470 9.856 8.191 14.852 -0.0503 0.0700 -0.1396 +54288TIP3 H174471 9.890 8.112 14.811 0.2156 0.8094 -1.4013 +54288TIP3 H274472 9.907 8.262 14.813 0.1508 0.8403 1.4111 +54289TIP3 OH274473 8.994 4.012 11.628 0.3812 -0.3437 -0.5316 +54289TIP3 H174474 9.021 4.073 11.560 0.1430 0.7069 0.2893 +54289TIP3 H274475 8.901 4.029 11.641 1.1076 2.2676 2.6833 +54290TIP3 OH274476 6.535 4.317 11.996 -1.0046 0.0144 -0.2610 +54290TIP3 H174477 6.580 4.368 12.063 0.1264 -2.4210 0.9604 +54290TIP3 H274478 6.474 4.379 11.955 0.9616 2.5551 0.4040 +54291TIP3 OH274479 5.106 11.408 11.881 0.2158 0.4115 -0.2567 +54291TIP3 H174480 5.191 11.440 11.851 0.5873 0.7017 1.0141 +54291TIP3 H274481 5.092 11.455 11.964 0.8677 -2.8058 1.8378 +54292TIP3 OH274482 6.697 7.697 9.318 0.0031 -0.8503 -0.2947 +54292TIP3 H174483 6.714 7.734 9.232 -1.4239 0.3878 -0.0773 +54292TIP3 H274484 6.604 7.678 9.318 -0.9173 2.6924 2.2038 +54293TIP3 OH274485 5.399 8.619 9.551 0.1461 -0.7175 -0.0853 +54293TIP3 H174486 5.484 8.587 9.580 -0.2232 -0.1168 1.7969 +54293TIP3 H274487 5.416 8.708 9.521 0.6111 -1.4935 -2.3073 +54294TIP3 OH274488 3.197 9.468 8.698 -0.1388 0.2782 0.0247 +54294TIP3 H174489 3.224 9.558 8.716 1.6638 0.0542 -1.3335 +54294TIP3 H274490 3.270 9.414 8.728 -0.1287 -0.5405 -1.3881 +54295TIP3 OH274491 10.878 6.208 14.953 -0.0668 0.1515 0.3198 +54295TIP3 H174492 10.813 6.184 15.019 0.0750 0.2739 0.5072 +54295TIP3 H274493 10.899 6.299 14.973 2.1851 -0.6329 2.0283 +54296TIP3 OH274494 2.377 8.074 12.546 0.1547 0.3733 -0.2300 +54296TIP3 H174495 2.393 7.980 12.557 -1.4598 0.0848 -0.1011 +54296TIP3 H274496 2.316 8.096 12.616 0.4232 1.4860 -0.3411 +54297TIP3 OH274497 7.117 5.038 8.905 0.0980 0.1697 -0.6220 +54297TIP3 H174498 7.201 5.039 8.951 -0.1932 -0.6370 -0.0319 +54297TIP3 H274499 7.095 4.945 8.900 -1.1681 0.4149 0.0212 +54298TIP3 OH274500 1.473 11.402 14.626 0.5211 -0.0324 -0.2705 +54298TIP3 H174501 1.525 11.466 14.674 1.7519 -0.4700 -0.9675 +54298TIP3 H274502 1.410 11.454 14.576 -0.7488 0.4365 1.6923 +54299TIP3 OH274503 10.020 9.167 8.602 0.2323 0.5027 -0.1172 +54299TIP3 H174504 10.060 9.118 8.530 4.5740 1.7448 1.1467 +54299TIP3 H274505 9.963 9.103 8.645 1.1063 -1.6524 -1.9702 +54300TIP3 OH274506 0.869 7.320 12.375 -0.8266 -0.1271 0.1004 +54300TIP3 H174507 0.917 7.277 12.304 -1.6008 0.6202 -0.9096 +54300TIP3 H274508 0.877 7.414 12.356 0.7347 0.2305 2.1898 +54301TIP3 OH274509 2.194 7.504 9.399 0.4832 -0.1080 -0.3576 +54301TIP3 H174510 2.110 7.504 9.446 -0.5250 0.4213 -2.0685 +54301TIP3 H274511 2.208 7.412 9.374 1.2801 -0.4798 1.3405 +54302TIP3 OH274512 9.992 2.644 15.257 -0.2247 0.0629 -0.2388 +54302TIP3 H174513 9.940 2.611 15.184 -2.0279 -0.3951 1.1561 +54302TIP3 H274514 9.985 2.575 15.324 0.0136 1.1442 0.9369 +54303TIP3 OH274515 2.786 5.880 3.756 0.9630 -0.6866 -0.4345 +54303TIP3 H174516 2.854 5.878 3.689 0.3446 -1.7111 -1.0557 +54303TIP3 H274517 2.761 5.972 3.762 0.0422 -0.7481 -2.6467 +54304TIP3 OH274518 11.390 7.832 8.974 0.4369 -0.3588 -0.3812 +54304TIP3 H174519 11.316 7.881 9.011 -1.0740 -0.8545 -2.5372 +54304TIP3 H274520 11.463 7.893 8.977 -0.1960 0.3908 1.2109 +54305TIP3 OH274521 8.769 3.066 12.095 -0.1112 -0.5148 -0.3948 +54305TIP3 H174522 8.829 3.129 12.055 0.6604 -1.4730 -0.7845 +54305TIP3 H274523 8.682 3.105 12.084 0.2653 0.0527 -1.4529 +54306TIP3 OH274524 1.437 10.040 14.333 0.7120 -0.7775 -0.4974 +54306TIP3 H174525 1.352 10.080 14.347 2.2047 2.0003 1.6536 +54306TIP3 H274526 1.498 10.095 14.382 3.6189 -3.2989 -0.9688 +54307TIP3 OH274527 3.663 10.535 8.203 0.9191 -0.3863 0.5764 +54307TIP3 H174528 3.736 10.581 8.244 1.1599 0.6386 -0.9279 +54307TIP3 H274529 3.651 10.578 8.118 -0.7647 -1.2007 0.3412 +54308TIP3 OH274530 7.002 11.141 4.309 -0.2243 0.1009 -0.4548 +54308TIP3 H174531 7.055 11.062 4.293 -1.5995 -0.8492 -0.4875 +54308TIP3 H274532 6.913 11.108 4.320 -0.8803 1.6932 -0.7581 +54309TIP3 OH274533 10.641 8.377 9.942 0.1470 -0.2464 -0.1700 +54309TIP3 H174534 10.718 8.414 9.900 -0.0567 0.4026 0.0192 +54309TIP3 H274535 10.643 8.413 10.031 1.2521 -2.5410 0.8130 +54310TIP3 OH274536 7.105 10.714 20.748 0.3332 -0.4319 0.1183 +54310TIP3 H174537 7.110 10.789 20.689 0.4763 -1.3812 -1.0973 +54310TIP3 H274538 7.160 10.739 20.823 -0.3557 1.0392 0.1697 +54311TIP3 OH274539 3.264 5.837 14.006 0.4691 -0.3539 -0.1827 +54311TIP3 H174540 3.211 5.855 13.928 -1.0798 0.2111 0.9532 +54311TIP3 H274541 3.340 5.894 13.997 -0.9034 1.5758 -0.1045 +54312TIP3 OH274542 9.485 8.553 10.377 0.2521 0.0941 0.0883 +54312TIP3 H174543 9.557 8.615 10.383 2.1975 -1.9539 -0.6735 +54312TIP3 H274544 9.448 8.551 10.465 -0.4194 2.8219 -0.0313 +54313TIP3 OH274545 5.589 6.747 8.142 0.0426 -0.3571 0.0507 +54313TIP3 H174546 5.588 6.721 8.234 0.2404 -1.7679 -0.3265 +54313TIP3 H274547 5.510 6.801 8.132 0.7907 1.0664 1.3692 +54314TIP3 OH274548 6.306 1.086 0.380 -0.1372 0.0141 0.2220 +54314TIP3 H174549 6.402 1.086 0.383 -0.0667 0.0760 -1.2171 +54314TIP3 H274550 6.282 1.179 0.379 -0.0913 0.0402 -1.3100 +54315TIP3 OH274551 10.617 4.129 10.965 0.4827 -0.2592 0.1752 +54315TIP3 H174552 10.592 4.177 11.044 0.7571 -0.0562 0.1368 +54315TIP3 H274553 10.712 4.131 10.964 0.4936 -0.6869 0.0989 +54316TIP3 OH274554 10.239 2.217 7.216 0.4966 0.8008 -0.3408 +54316TIP3 H174555 10.275 2.130 7.203 1.5130 0.9024 1.4991 +54316TIP3 H274556 10.144 2.205 7.213 0.6349 -0.1046 -1.5011 +54317TIP3 OH274557 11.421 10.506 10.861 -0.2757 0.2063 0.4590 +54317TIP3 H174558 11.467 10.422 10.863 0.1801 0.3172 -2.0754 +54317TIP3 H274559 11.336 10.489 10.901 -0.0969 -1.4160 0.1858 +54318TIP3 OH274560 10.772 8.811 10.058 -0.0325 -0.0924 0.6638 +54318TIP3 H174561 10.697 8.867 10.039 -0.4121 -1.0856 -0.9656 +54318TIP3 H274562 10.775 8.806 10.154 -1.5825 0.5672 0.7716 +54319TIP3 OH274563 9.895 9.098 9.190 -0.8589 0.4741 0.3442 +54319TIP3 H174564 9.870 9.007 9.203 2.8709 -0.8035 -0.2866 +54319TIP3 H274565 9.897 9.109 9.095 2.3764 -0.0966 0.2470 +54320TIP3 OH274566 7.215 2.060 12.469 -0.2473 0.0512 0.0212 +54320TIP3 H174567 7.137 2.035 12.420 0.9584 -2.5131 -0.7818 +54320TIP3 H274568 7.239 1.981 12.517 1.4588 0.9931 0.8081 +54321TIP3 OH274569 2.762 9.487 9.663 0.2206 0.0801 -0.3521 +54321TIP3 H174570 2.733 9.418 9.723 -1.8710 0.2382 -1.0694 +54321TIP3 H274571 2.818 9.544 9.715 2.3030 -2.2973 0.1788 +54322TIP3 OH274572 0.355 7.575 12.575 0.6511 0.7535 -0.3826 +54322TIP3 H174573 0.365 7.573 12.670 -1.0738 1.3795 -0.1522 +54322TIP3 H274574 0.322 7.487 12.553 -0.2911 1.0513 -0.2046 +54323TIP3 OH274575 4.903 10.314 8.844 0.1891 -0.2963 -0.4200 +54323TIP3 H174576 4.982 10.369 8.846 0.6413 -0.9341 -0.1529 +54323TIP3 H274577 4.903 10.271 8.930 -1.1333 0.6177 0.0729 +54324TIP3 OH274578 7.149 3.825 8.662 0.5749 -0.1655 0.2162 +54324TIP3 H174579 7.188 3.912 8.662 -0.7529 0.4598 -0.1777 +54324TIP3 H274580 7.099 3.820 8.744 -0.2413 -0.1184 -0.2627 +54325TIP3 OH274581 5.039 10.063 13.748 -0.5575 -0.3782 0.0160 +54325TIP3 H174582 5.044 10.093 13.658 -0.2569 0.2615 0.2432 +54325TIP3 H274583 5.073 9.973 13.746 1.7707 0.4489 -0.1089 +54326TIP3 OH274584 2.153 11.668 9.956 -0.5668 -0.1637 0.1255 +54326TIP3 H174585 2.070 11.675 10.004 -1.0513 1.7752 -0.8617 +54326TIP3 H274586 2.130 11.620 9.876 -1.1495 1.6268 -0.8449 +54327TIP3 OH274587 3.784 11.251 10.969 -0.2626 -0.2589 -0.5121 +54327TIP3 H174588 3.823 11.212 11.047 -0.1072 1.0944 0.1132 +54327TIP3 H274589 3.836 11.216 10.896 0.0956 -0.9185 0.0527 +54328TIP3 OH274590 3.547 3.915 10.889 -0.2201 -0.4341 0.6883 +54328TIP3 H174591 3.507 3.877 10.967 0.6230 -2.0678 0.3665 +54328TIP3 H274592 3.620 3.967 10.922 -0.8717 0.2512 1.0819 +54329TIP3 OH274593 4.269 7.216 11.903 0.5905 -0.3171 0.4860 +54329TIP3 H174594 4.359 7.243 11.882 0.2407 0.2775 -0.3292 +54329TIP3 H274595 4.235 7.183 11.820 0.4652 -1.7791 1.0890 +54330TIP3 OH274596 9.526 0.426 10.944 -0.5309 0.0525 0.4650 +54330TIP3 H174597 9.620 0.431 10.960 -0.6657 2.1045 0.8658 +54330TIP3 H274598 9.516 0.352 10.884 1.3691 -0.0333 0.1961 +54331TIP3 OH274599 9.126 7.664 14.613 0.1616 -0.1290 0.1161 +54331TIP3 H174600 9.041 7.620 14.605 -0.0127 0.4493 -1.7145 +54331TIP3 H274601 9.123 7.733 14.546 0.7841 2.1015 2.2496 +54332TIP3 OH274602 5.895 11.100 9.579 0.4262 -0.2491 -0.3402 +54332TIP3 H174603 5.897 11.006 9.595 2.9636 -0.0556 0.8807 +54332TIP3 H274604 5.924 11.110 9.488 -0.6512 -0.6355 -0.7488 +54333TIP3 OH274605 7.138 5.372 12.020 0.0282 -0.0672 0.4533 +54333TIP3 H174606 7.211 5.354 11.961 -0.5054 -0.8099 0.0018 +54333TIP3 H274607 7.176 5.364 12.108 0.9599 1.5974 0.2434 +54334TIP3 OH274608 2.224 7.987 8.797 -0.1349 0.8716 -0.6349 +54334TIP3 H174609 2.311 7.947 8.793 0.0105 1.1783 -0.5782 +54334TIP3 H274610 2.217 8.038 8.717 0.5191 2.4167 0.2428 +54335TIP3 OH274611 9.266 2.566 10.716 0.4036 0.4885 -0.7105 +54335TIP3 H174612 9.341 2.574 10.776 -0.3450 -0.1063 0.3273 +54335TIP3 H274613 9.303 2.587 10.630 2.0217 -0.8314 -0.4032 +54336TIP3 OH274614 2.675 3.480 13.866 0.0450 -0.3807 0.4030 +54336TIP3 H174615 2.616 3.527 13.808 -0.2248 0.9110 1.6454 +54336TIP3 H274616 2.741 3.546 13.891 1.7320 -1.6269 -0.5194 +54337TIP3 OH274617 0.637 4.298 15.133 0.1093 0.6326 0.0178 +54337TIP3 H174618 0.621 4.362 15.202 -0.2767 0.9012 -0.3133 +54337TIP3 H274619 0.688 4.346 15.068 0.4033 0.4037 0.0812 +54338TIP3 OH274620 3.805 9.436 11.044 -0.4962 -0.3697 0.0927 +54338TIP3 H174621 3.807 9.374 11.116 1.4941 -0.4701 0.0252 +54338TIP3 H274622 3.785 9.520 11.084 -0.2095 -0.5662 0.6577 +54339TIP3 OH274623 6.790 7.380 13.388 -0.4132 0.4171 0.4741 +54339TIP3 H174624 6.732 7.340 13.322 -0.9370 0.9871 0.5801 +54339TIP3 H274625 6.875 7.339 13.373 -0.6027 0.3085 -0.3471 +54340TIP3 OH274626 6.727 7.795 14.503 0.1344 0.1538 -0.1822 +54340TIP3 H174627 6.751 7.720 14.448 1.2059 0.5489 -0.2936 +54340TIP3 H274628 6.721 7.759 14.592 -0.3321 -0.2413 -0.3681 +54341TIP3 OH274629 5.346 4.607 9.161 -0.4346 0.0333 -0.1094 +54341TIP3 H174630 5.344 4.691 9.115 0.8268 0.4608 0.5730 +54341TIP3 H274631 5.406 4.621 9.234 -1.5406 -0.9502 1.0404 +54342TIP3 OH274632 10.414 2.056 12.661 0.1644 0.4887 0.2731 +54342TIP3 H174633 10.399 2.150 12.654 0.2896 0.5463 0.7238 +54342TIP3 H274634 10.329 2.020 12.687 0.1598 0.4979 0.2705 +54343TIP3 OH274635 9.352 2.301 11.710 0.4318 0.0956 0.4999 +54343TIP3 H174636 9.285 2.295 11.642 0.9048 -0.7855 0.1062 +54343TIP3 H274637 9.432 2.268 11.669 1.5331 2.5830 0.4536 +54344TIP3 OH274638 0.116 0.212 11.595 -0.1337 -0.7228 0.2092 +54344TIP3 H174639 0.210 0.199 11.584 0.0702 -0.3455 1.3822 +54344TIP3 H274640 0.098 0.186 11.686 -0.8930 0.6056 0.4623 +54345TIP3 OH274641 8.770 2.371 9.948 -0.0972 -0.1798 0.1239 +54345TIP3 H174642 8.713 2.297 9.966 1.7190 -1.2834 1.6099 +54345TIP3 H274643 8.730 2.444 9.995 -1.8229 -0.1688 -1.2404 +54346TIP3 OH274644 0.721 1.161 13.587 0.5309 -0.6820 0.5823 +54346TIP3 H174645 0.795 1.145 13.647 -0.9109 0.7010 2.8489 +54346TIP3 H274646 0.687 1.246 13.613 -0.5143 -0.2490 -1.9436 +54347TIP3 OH274647 10.252 3.212 22.382 0.4123 -0.4350 0.0630 +54347TIP3 H174648 10.332 3.260 22.360 0.2270 -0.2277 -0.1658 +54347TIP3 H274649 10.283 3.126 22.412 0.8430 0.3631 2.0291 +54348TIP3 OH274650 9.109 10.517 10.070 -0.2410 -0.3193 -0.5561 +54348TIP3 H174651 9.024 10.493 10.106 0.7891 -1.4186 1.3528 +54348TIP3 H274652 9.118 10.463 9.991 -1.0885 -0.5780 -0.4853 +54349TIP3 OH274653 3.464 11.268 12.260 -0.2588 -0.0578 -0.7969 +54349TIP3 H174654 3.534 11.279 12.324 -0.2439 -0.4046 -0.7534 +54349TIP3 H274655 3.430 11.356 12.247 1.0787 0.3392 -1.8410 +54350TIP3 OH274656 1.639 5.078 14.246 -0.5330 -0.0462 0.0221 +54350TIP3 H174657 1.576 5.025 14.296 -0.9594 0.3866 -0.0432 +54350TIP3 H274658 1.596 5.163 14.237 -0.1920 0.0693 -0.5494 +54351TIP3 OH274659 4.389 10.318 13.893 0.1757 -0.5082 0.2944 +54351TIP3 H174660 4.372 10.410 13.913 -0.3445 -0.8512 1.5174 +54351TIP3 H274661 4.361 10.307 13.802 1.2043 0.7657 -0.2013 +54352TIP3 OH274662 2.990 6.036 12.971 0.0094 -0.0454 -0.1445 +54352TIP3 H174663 2.998 6.119 13.017 2.0166 -0.5892 0.5980 +54352TIP3 H274664 2.914 6.047 12.913 -0.3259 1.9430 0.6105 +54353TIP3 OH274665 3.563 4.457 9.621 -0.5248 0.5745 -0.5503 +54353TIP3 H174666 3.561 4.363 9.641 0.6183 0.8383 0.9870 +54353TIP3 H274667 3.471 4.481 9.610 -1.3076 0.1075 3.5231 +54354TIP3 OH274668 10.422 5.418 10.181 -0.5866 -0.0420 -0.4479 +54354TIP3 H174669 10.450 5.414 10.272 -1.9485 0.4966 0.0230 +54354TIP3 H274670 10.431 5.328 10.149 -2.2018 -0.7443 0.9135 +54355TIP3 OH274671 11.669 8.137 15.791 0.2102 -0.0412 -0.0256 +54355TIP3 H174672 11.696 8.194 15.863 0.6012 1.4293 -1.2809 +54355TIP3 H274673 11.733 8.153 15.722 1.0208 -2.9199 -0.0562 +54356TIP3 OH274674 4.909 9.796 1.572 -0.3017 0.0561 0.4444 +54356TIP3 H174675 4.989 9.758 1.607 -0.4606 -0.2055 0.5250 +54356TIP3 H274676 4.939 9.856 1.503 -0.0153 0.2534 0.7394 +54357TIP3 OH274677 8.486 5.568 13.995 0.3559 -0.4304 0.1542 +54357TIP3 H174678 8.432 5.632 14.042 -0.1504 -0.3984 -0.4707 +54357TIP3 H274679 8.537 5.525 14.064 0.0117 -0.0086 0.6777 +54358TIP3 OH274680 5.045 9.321 12.730 -0.3810 0.6919 -0.0422 +54358TIP3 H174681 5.080 9.343 12.643 -1.4932 0.3066 -0.6137 +54358TIP3 H274682 4.951 9.312 12.716 -0.4056 -0.8645 0.8886 +54359TIP3 OH274683 4.165 7.398 12.444 0.3736 -0.2147 -0.0644 +54359TIP3 H174684 4.156 7.324 12.505 1.7108 -0.6861 -0.3824 +54359TIP3 H274685 4.197 7.470 12.498 -1.6252 0.3902 0.3861 +54360TIP3 OH274686 1.138 0.944 22.461 0.1518 -0.3020 -0.2944 +54360TIP3 H174687 1.069 0.910 22.405 0.0543 -0.9477 0.2066 +54360TIP3 H274688 1.119 0.909 22.548 -1.1758 2.7020 0.7909 +54361TIP3 OH274689 5.521 10.811 11.272 -0.1634 -0.0495 -0.3471 +54361TIP3 H174690 5.575 10.745 11.315 0.8581 1.3132 0.5275 +54361TIP3 H274691 5.529 10.791 11.178 0.9102 -0.5806 -0.1539 +54362TIP3 OH274692 1.198 10.537 21.336 0.0424 -0.2713 0.2361 +54362TIP3 H174693 1.113 10.571 21.310 -0.7756 -1.1249 1.6725 +54362TIP3 H274694 1.243 10.611 21.375 -1.7977 -0.7074 3.5406 +54363TIP3 OH274695 5.293 0.324 11.719 -0.5913 -0.0993 -0.7694 +54363TIP3 H174696 5.294 0.332 11.815 -1.1803 -0.0589 -0.7657 +54363TIP3 H274697 5.381 0.350 11.692 -0.2161 -0.7403 -0.1887 +54364TIP3 OH274698 7.195 8.027 12.489 0.2047 -0.2716 0.2261 +54364TIP3 H174699 7.250 7.951 12.474 3.1103 1.6973 0.0993 +54364TIP3 H274700 7.253 8.102 12.475 -2.8981 2.0669 -1.5214 +54365TIP3 OH274701 5.347 0.077 12.005 -0.0941 -0.0393 -0.1586 +54365TIP3 H174702 5.266 0.110 11.966 0.5137 0.2100 -1.2491 +54365TIP3 H274703 5.331 -0.016 12.018 -0.3877 -0.0907 -0.8235 +54366TIP3 OH274704 4.497 10.183 13.253 0.2617 -0.4670 -0.7465 +54366TIP3 H174705 4.584 10.145 13.239 1.1875 -0.2903 3.3213 +54366TIP3 H274706 4.510 10.277 13.241 0.6581 -0.4365 -0.1113 +54367TIP3 OH274707 0.180 4.191 11.998 0.9371 -0.2683 0.1343 +54367TIP3 H174708 0.166 4.137 12.076 1.3217 0.4312 0.7009 +54367TIP3 H274709 0.272 4.178 11.975 0.8420 -0.4228 -0.1680 +54368TIP3 OH274710 4.747 0.979 15.776 0.0642 0.0499 -0.1954 +54368TIP3 H174711 4.710 1.010 15.694 0.6177 -0.4766 -0.6598 +54368TIP3 H274712 4.693 1.019 15.844 0.9433 2.3064 -0.7276 +54369TIP3 OH274713 4.286 3.661 0.577 -0.3130 -0.1946 -0.3532 +54369TIP3 H174714 4.235 3.639 0.655 0.8778 -0.6459 0.3259 +54369TIP3 H274715 4.273 3.587 0.518 0.0612 -0.6134 0.0809 +54370TIP3 OH274716 4.349 6.523 12.782 -0.6023 -0.3757 0.2802 +54370TIP3 H174717 4.313 6.495 12.698 -0.5222 -0.9674 0.4356 +54370TIP3 H274718 4.275 6.565 12.827 -0.4599 0.5832 -0.3615 +54371TIP3 OH274719 5.868 6.158 13.363 -0.9338 -0.2257 -0.3973 +54371TIP3 H174720 5.793 6.108 13.330 -1.2727 0.2839 -0.4075 +54371TIP3 H274721 5.867 6.143 13.457 -0.3765 -1.1203 -0.5127 +54372TIP3 OH274722 10.453 0.366 7.754 -0.7415 0.6134 0.4702 +54372TIP3 H174723 10.370 0.413 7.744 -1.5840 -1.1459 -2.0036 +54372TIP3 H274724 10.513 0.412 7.695 -0.8182 0.2346 0.0821 +54373TIP3 OH274725 10.773 7.006 10.648 0.1229 0.5029 -0.0551 +54373TIP3 H174726 10.728 6.932 10.607 1.1435 0.1676 -0.6013 +54373TIP3 H274727 10.862 6.975 10.664 0.3898 1.4044 0.2999 +54374TIP3 OH274728 7.395 10.008 14.376 -0.2197 -0.4725 -0.2961 +54374TIP3 H174729 7.437 9.988 14.460 -0.3991 -0.8495 -0.2920 +54374TIP3 H274730 7.435 9.946 14.315 -1.4192 -1.4701 -0.1065 +54375TIP3 OH274731 0.941 0.963 11.392 -0.2714 -0.0703 -0.1833 +54375TIP3 H174732 0.854 0.925 11.379 0.7762 -3.5729 1.5162 +54375TIP3 H274733 0.952 0.964 11.488 1.2503 1.1229 -0.3346 +54376TIP3 OH274734 5.072 8.089 4.067 0.1813 0.0384 -0.0336 +54376TIP3 H174735 5.103 8.139 3.991 1.7691 0.7588 1.0396 +54376TIP3 H274736 5.028 8.154 4.122 -0.3959 -0.3553 -0.0191 +54377TIP3 OH274737 2.006 1.545 23.423 0.4030 -0.4827 -0.4136 +54377TIP3 H174738 2.027 1.637 23.437 -1.0409 -0.1497 -0.2206 +54377TIP3 H274739 2.008 1.506 23.510 0.7857 -0.5810 -0.4672 +54378TIP3 OH274740 0.685 6.531 12.018 0.0635 -0.0373 0.4084 +54378TIP3 H174741 0.707 6.562 11.931 -1.8227 -1.6568 -0.7127 +54378TIP3 H274742 0.657 6.610 12.065 1.4750 0.9168 -0.2770 +54379TIP3 OH274743 9.437 4.911 9.085 -0.1950 0.0605 0.2129 +54379TIP3 H174744 9.375 4.896 9.014 -0.3961 -1.5801 0.7105 +54379TIP3 H274745 9.438 4.829 9.134 2.3693 0.0263 0.2239 +54380TIP3 OH274746 10.745 10.030 12.262 -0.1160 0.0980 0.1893 +54380TIP3 H174747 10.666 10.079 12.243 -0.9885 -2.1524 -2.8201 +54380TIP3 H274748 10.803 10.047 12.187 1.8888 0.8870 1.8219 +54381TIP3 OH274749 11.004 11.579 9.432 -0.0368 0.4535 -0.1449 +54381TIP3 H174750 10.968 11.522 9.499 1.3801 1.6806 1.7565 +54381TIP3 H274751 11.085 11.536 9.404 -0.5724 -0.0060 -1.0336 +54382TIP3 OH274752 7.942 4.306 13.764 0.4894 -0.1082 -0.2729 +54382TIP3 H174753 7.865 4.363 13.760 -1.8114 -3.0246 -1.6195 +54382TIP3 H274754 8.000 4.339 13.695 -0.5621 0.8560 -0.7305 +54383TIP3 OH274755 2.326 2.549 13.210 -0.1623 0.0007 -0.5202 +54383TIP3 H174756 2.373 2.575 13.131 -0.2274 -2.7252 -1.5450 +54383TIP3 H274757 2.382 2.483 13.251 -2.2993 -2.2466 -0.9796 +54384TIP3 OH274758 7.528 10.468 2.762 -0.1658 0.0902 0.4531 +54384TIP3 H174759 7.496 10.378 2.770 -2.4353 0.8138 0.4282 +54384TIP3 H274760 7.512 10.506 2.849 -2.1457 1.2546 -0.3338 +54385TIP3 OH274761 1.901 1.919 9.704 -0.4029 0.3102 0.3485 +54385TIP3 H174762 1.972 1.856 9.716 0.9171 1.1927 -2.0754 +54385TIP3 H274763 1.868 1.902 9.616 -0.9055 2.1097 0.1443 +54386TIP3 OH274764 10.956 6.228 19.273 -0.0087 0.3027 -0.1860 +54386TIP3 H174765 10.962 6.276 19.356 -0.0621 0.9164 -0.5288 +54386TIP3 H274766 10.867 6.193 19.272 -0.1444 0.6365 -0.1601 +54387TIP3 OH274767 2.060 6.275 11.061 -0.1810 -0.4559 0.1237 +54387TIP3 H174768 2.116 6.220 11.006 -1.4990 -0.1373 -1.6380 +54387TIP3 H274769 2.115 6.349 11.084 0.6460 -0.9703 -0.1499 +54388TIP3 OH274770 8.190 0.829 10.950 -0.2605 -0.4764 0.6242 +54388TIP3 H174771 8.262 0.810 10.890 -1.0931 -1.5391 -0.0768 +54388TIP3 H274772 8.149 0.744 10.965 -2.1713 0.2890 -0.0409 +54389TIP3 OH274773 4.663 4.621 8.337 0.1252 0.3394 0.2752 +54389TIP3 H174774 4.637 4.639 8.246 0.7625 -0.4263 -0.0789 +54389TIP3 H274775 4.639 4.529 8.350 -1.7692 0.9723 1.5516 +54390TIP3 OH274776 4.356 11.652 11.852 -0.3198 -0.1500 0.4842 +54390TIP3 H174777 4.319 11.697 11.776 -0.7510 0.4103 1.0127 +54390TIP3 H274778 4.428 11.708 11.880 0.7219 -1.0579 -0.3269 +54391TIP3 OH274779 1.455 1.067 7.902 0.0168 0.1190 0.8193 +54391TIP3 H174780 1.531 1.033 7.949 0.7479 -0.0453 -0.4643 +54391TIP3 H274781 1.385 1.004 7.922 0.2043 0.2668 1.9942 +54392TIP3 OH274782 7.362 5.665 2.388 -0.5802 0.0688 -0.0787 +54392TIP3 H174783 7.389 5.710 2.309 1.6586 -1.4292 -0.2483 +54392TIP3 H274784 7.385 5.725 2.459 3.0813 -0.9015 -0.2419 +54393TIP3 OH274785 9.634 3.895 14.621 -0.0351 0.1010 0.1861 +54393TIP3 H174786 9.638 3.882 14.716 0.9029 -0.7833 0.0472 +54393TIP3 H274787 9.542 3.912 14.603 -0.0726 1.3875 1.3833 +54394TIP3 OH274788 8.739 9.238 9.175 -0.0808 0.1092 0.4204 +54394TIP3 H174789 8.790 9.270 9.249 -0.3587 -0.0156 0.6660 +54394TIP3 H274790 8.726 9.145 9.193 -1.6681 0.4307 1.1087 +54395TIP3 OH274791 8.374 2.859 16.278 0.5103 -0.1377 0.0819 +54395TIP3 H174792 8.435 2.926 16.247 0.8871 0.1196 1.3235 +54395TIP3 H274793 8.293 2.906 16.295 -0.9019 -0.8411 -3.7944 +54396TIP3 OH274794 5.199 0.924 14.981 0.1280 0.0799 -0.0726 +54396TIP3 H174795 5.198 0.851 14.919 -0.4287 1.2750 -1.5207 +54396TIP3 H274796 5.116 0.916 15.028 -0.0052 -0.1334 -0.3381 +54397TIP3 OH274797 9.641 2.953 10.369 -0.3694 0.0503 -0.0551 +54397TIP3 H174798 9.557 2.912 10.387 -0.4878 0.8905 1.5029 +54397TIP3 H274799 9.706 2.885 10.387 -0.4724 0.7846 3.9900 +54398TIP3 OH274800 11.306 4.814 13.509 0.0216 0.0568 0.0935 +54398TIP3 H174801 11.215 4.804 13.480 0.0970 0.1596 -0.1760 +54398TIP3 H274802 11.321 4.738 13.566 -0.3654 0.2647 0.4806 +54399TIP3 OH274803 5.983 0.269 12.757 -0.8235 -0.2218 0.1004 +54399TIP3 H174804 6.042 0.200 12.726 -1.5372 0.0722 -2.0294 +54399TIP3 H274805 6.040 0.344 12.773 -0.1030 -1.0791 2.0054 +54400TIP3 OH274806 3.654 9.397 19.448 0.2775 -0.4645 -0.1524 +54400TIP3 H174807 3.591 9.425 19.381 -0.3644 -2.2844 -0.3737 +54400TIP3 H274808 3.640 9.457 19.521 -0.4418 0.3013 -0.8986 +54401TIP3 OH274809 9.402 5.553 10.513 -0.2005 0.0803 -0.4085 +54401TIP3 H174810 9.471 5.493 10.540 -0.5374 -0.0486 0.2053 +54401TIP3 H274811 9.419 5.633 10.563 -0.7711 -0.1216 0.1229 +54402TIP3 OH274812 1.906 5.414 13.142 0.3853 -0.6196 0.2505 +54402TIP3 H174813 1.815 5.441 13.153 0.4933 -0.4474 0.7182 +54402TIP3 H274814 1.940 5.409 13.231 0.8088 -0.7710 0.0785 +54403TIP3 OH274815 6.783 2.383 12.280 0.6272 -0.2812 -0.4123 +54403TIP3 H174816 6.734 2.305 12.253 -2.8394 1.6846 -0.3643 +54403TIP3 H274817 6.801 2.430 12.199 0.8246 -0.1118 -0.2713 +54404TIP3 OH274818 1.366 10.559 21.065 -0.6134 0.2286 0.3514 +54404TIP3 H174819 1.396 10.480 21.020 1.2320 0.5687 0.8946 +54404TIP3 H274820 1.334 10.528 21.150 -0.8222 -0.0387 0.1767 +54405TIP3 OH274821 0.026 0.847 12.339 -0.0581 0.0516 0.1022 +54405TIP3 H174822 0.075 0.816 12.263 2.9112 1.3857 1.3077 +54405TIP3 H274823 -0.017 0.926 12.308 0.7250 0.3195 -0.3527 +54406TIP3 OH274824 2.285 5.399 10.297 -0.1892 -0.4849 0.0078 +54406TIP3 H174825 2.207 5.453 10.286 1.4480 2.5026 1.7133 +54406TIP3 H274826 2.316 5.381 10.208 -0.7400 1.5924 -0.6481 +54407TIP3 OH274827 1.115 6.292 9.361 -0.1512 -0.1277 -0.6938 +54407TIP3 H174828 1.104 6.236 9.437 1.8890 0.1706 -0.1237 +54407TIP3 H274829 1.080 6.377 9.388 -0.2164 -0.2494 -0.3939 +54408TIP3 OH274830 8.562 0.881 20.604 -0.4828 -0.1840 0.2016 +54408TIP3 H174831 8.554 0.961 20.553 -1.0191 -0.6867 -0.5200 +54408TIP3 H274832 8.605 0.908 20.685 2.7159 0.2432 -1.4765 +54409TIP3 OH274833 5.802 2.594 11.028 -0.5898 -0.3521 0.0007 +54409TIP3 H174834 5.750 2.626 11.102 1.6885 0.7916 1.2167 +54409TIP3 H274835 5.811 2.500 11.044 -0.9979 -0.2915 0.6141 +54410TIP3 OH274836 4.914 4.118 14.056 -0.5574 0.0470 0.1122 +54410TIP3 H174837 4.981 4.181 14.084 -0.0060 0.6420 -2.2843 +54410TIP3 H274838 4.893 4.145 13.966 -2.4779 -1.4352 0.0618 +54411TIP3 OH274839 6.192 7.937 14.833 -0.6958 -0.4115 0.2031 +54411TIP3 H174840 6.165 7.952 14.743 -1.3825 -2.5144 0.0186 +54411TIP3 H274841 6.127 7.983 14.886 -1.8442 -1.3955 -0.3308 +54412TIP3 OH274842 9.391 6.234 10.425 -0.7028 -0.2152 0.3095 +54412TIP3 H174843 9.437 6.257 10.344 -2.4957 1.5170 -0.3038 +54412TIP3 H274844 9.352 6.149 10.407 0.4212 -0.6899 0.0498 +54413TIP3 OH274845 7.897 5.536 1.240 0.0453 0.5484 -0.4202 +54413TIP3 H174846 7.862 5.483 1.169 0.5956 1.2657 -1.2502 +54413TIP3 H274847 7.881 5.484 1.319 -0.5454 -0.2770 -1.0640 +54414TIP3 OH274848 10.443 8.083 9.516 -0.4442 0.0480 0.3698 +54414TIP3 H174849 10.527 8.114 9.552 0.4700 -0.4971 -1.1861 +54414TIP3 H274850 10.466 8.006 9.464 -2.1327 -0.9238 1.0020 +54415TIP3 OH274851 10.770 11.415 10.209 0.0105 -0.3693 0.3168 +54415TIP3 H174852 10.823 11.423 10.289 -0.3620 0.4819 0.4925 +54415TIP3 H274853 10.762 11.505 10.177 -1.0127 -0.5293 0.0858 +54416TIP3 OH274854 10.840 10.537 8.553 -0.7121 0.0406 0.1233 +54416TIP3 H174855 10.752 10.521 8.585 -0.3553 0.8010 1.5755 +54416TIP3 H274856 10.835 10.620 8.507 -0.9121 -0.3384 -0.5639 +54417TIP3 OH274857 3.786 6.824 12.977 -0.3720 0.2436 -0.1453 +54417TIP3 H174858 3.796 6.915 13.004 0.0936 0.3561 -0.6839 +54417TIP3 H274859 3.795 6.825 12.882 -2.7132 -0.0473 -0.4472 +54418TIP3 OH274860 8.865 4.310 3.109 0.2600 -0.4778 0.3755 +54418TIP3 H174861 8.789 4.255 3.128 -0.6564 0.4948 -0.2956 +54418TIP3 H274862 8.850 4.389 3.161 0.7789 -0.2454 0.1754 +54419TIP3 OH274863 10.571 5.304 11.468 0.1282 -0.2704 -0.4348 +54419TIP3 H174864 10.648 5.290 11.523 0.6505 -0.0054 -1.0988 +54419TIP3 H274865 10.605 5.341 11.387 -0.5779 -1.1277 -1.1436 +54420TIP3 OH274866 3.438 2.377 1.800 -0.0452 0.2001 -1.2326 +54420TIP3 H174867 3.482 2.354 1.882 -1.0070 0.7798 -0.5350 +54420TIP3 H274868 3.490 2.449 1.765 -0.0387 0.4279 -0.7650 +54421TIP3 OH274869 4.969 8.368 10.455 -0.0794 0.5781 -0.9385 +54421TIP3 H174870 4.966 8.375 10.550 0.9798 1.0101 -0.9287 +54421TIP3 H274871 5.052 8.408 10.430 -1.0395 1.8886 -2.1826 +54422TIP3 OH274872 10.789 4.532 12.283 0.6088 0.3890 0.4126 +54422TIP3 H174873 10.811 4.462 12.345 0.7775 1.1883 1.2800 +54422TIP3 H274874 10.862 4.532 12.220 0.8250 0.0774 0.6600 +54423TIP3 OH274875 3.316 10.396 10.124 -0.1245 0.9171 -0.0544 +54423TIP3 H174876 3.270 10.399 10.208 0.2812 2.7824 0.1423 +54423TIP3 H274877 3.386 10.333 10.138 0.0550 1.3375 1.0787 +54424TIP3 OH274878 5.123 1.274 20.340 0.3773 -0.0136 0.4701 +54424TIP3 H174879 5.128 1.189 20.296 1.1494 -0.1834 0.8587 +54424TIP3 H274880 5.120 1.252 20.433 -0.7461 0.3563 0.5379 +54425TIP3 OH274881 8.549 1.053 21.969 -0.6692 0.0641 -0.6738 +54425TIP3 H174882 8.630 1.093 21.936 -0.3647 0.6717 0.7465 +54425TIP3 H274883 8.572 0.962 21.984 -0.0353 0.3769 0.3441 +54426TIP3 OH274884 11.673 2.139 12.277 0.6207 -0.0917 0.1109 +54426TIP3 H174885 11.616 2.116 12.204 0.7432 -0.8347 0.2420 +54426TIP3 H274886 11.735 2.203 12.241 1.1844 -1.0433 -0.6564 +54427TIP3 OH274887 1.355 3.640 14.319 -0.1325 -0.4661 -0.1786 +54427TIP3 H174888 1.409 3.570 14.283 -1.1434 -0.2922 -2.1571 +54427TIP3 H274889 1.269 3.600 14.334 -0.2921 -0.0257 0.1271 +54428TIP3 OH274890 3.236 7.298 19.333 -0.1707 -0.5410 0.2672 +54428TIP3 H174891 3.255 7.384 19.294 1.4070 -0.6873 0.6477 +54428TIP3 H274892 3.311 7.280 19.389 -1.7036 -1.0069 2.2686 +54429TIP3 OH274893 2.772 4.511 14.486 0.6112 0.0964 0.4500 +54429TIP3 H174894 2.835 4.566 14.439 0.6194 -1.3848 -1.4086 +54429TIP3 H274895 2.728 4.571 14.546 0.9253 2.0437 -1.1376 +54430TIP3 OH274896 8.801 1.748 12.396 0.2149 -0.2076 -0.9000 +54430TIP3 H174897 8.890 1.744 12.359 0.6447 0.4782 0.0080 +54430TIP3 H274898 8.753 1.679 12.350 1.1266 -0.3741 -1.6439 +54431TIP3 OH274899 11.610 3.147 9.257 -0.2478 -0.2167 -0.2524 +54431TIP3 H174900 11.529 3.109 9.221 -0.5534 -1.2184 1.4162 +54431TIP3 H274901 11.673 3.076 9.254 -0.9500 -1.1418 3.3391 +54432TIP3 OH274902 4.725 6.016 8.358 -0.3162 -0.4217 -0.6333 +54432TIP3 H174903 4.778 5.966 8.420 -1.1292 0.8761 1.1938 +54432TIP3 H274904 4.788 6.071 8.312 0.0746 0.5721 0.9944 +54433TIP3 OH274905 7.432 5.863 2.166 -0.0558 0.3262 0.1843 +54433TIP3 H174906 7.385 5.923 2.225 -0.0578 1.0640 -0.5525 +54433TIP3 H274907 7.364 5.826 2.110 0.2550 1.6125 -1.0749 +54434TIP3 OH274908 10.065 8.608 13.557 0.5438 -0.0737 -0.9033 +54434TIP3 H174909 10.033 8.530 13.511 0.4077 0.7126 -2.2090 +54434TIP3 H274910 10.147 8.580 13.597 0.2015 -1.0458 -0.8543 +54435TIP3 OH274911 4.157 3.081 8.805 -0.2770 -0.3937 -0.1252 +54435TIP3 H174912 4.091 3.015 8.786 -1.7033 0.3175 1.9734 +54435TIP3 H274913 4.120 3.162 8.770 -0.2709 -0.0886 0.5685 +54436TIP3 OH274914 9.178 1.449 2.852 -0.1791 -0.2727 0.4761 +54436TIP3 H174915 9.271 1.426 2.853 0.0413 0.5586 -0.1770 +54436TIP3 H274916 9.136 1.375 2.809 0.7006 1.0088 -2.9678 +54437TIP3 OH274917 10.757 9.780 22.792 -0.2187 0.0937 -0.0823 +54437TIP3 H174918 10.770 9.795 22.698 0.9017 2.8451 0.3951 +54437TIP3 H274919 10.846 9.773 22.827 -0.6127 -0.2983 0.8746 +54438TIP3 OH274920 10.496 5.858 10.770 -0.2186 0.0371 0.6103 +54438TIP3 H174921 10.401 5.848 10.773 -0.1720 -1.1104 -0.6384 +54438TIP3 H274922 10.515 5.930 10.830 -2.0097 1.2468 -0.1851 +54439TIP3 OH274923 2.933 5.910 10.308 -0.2169 -0.5477 0.1069 +54439TIP3 H174924 3.004 5.849 10.288 -0.4018 -0.2232 -1.7359 +54439TIP3 H274925 2.862 5.884 10.248 -0.2352 1.5349 -0.8657 +54440TIP3 OH274926 2.477 8.225 12.933 0.1908 0.3064 -0.9294 +54440TIP3 H174927 2.390 8.252 12.965 0.9805 0.9026 0.8432 +54440TIP3 H274928 2.524 8.307 12.919 0.6573 -0.0310 -1.3682 +54441TIP3 OH274929 7.331 0.816 8.512 0.2590 -0.5838 0.0417 +54441TIP3 H174930 7.378 0.890 8.472 -0.3088 -0.1276 0.2021 +54441TIP3 H274931 7.398 0.768 8.560 -0.0416 2.5083 4.0260 +54442TIP3 OH274932 2.081 2.413 13.132 -0.3448 0.6151 -0.8956 +54442TIP3 H174933 2.149 2.477 13.151 0.2019 0.9202 -3.6111 +54442TIP3 H274934 2.126 2.342 13.086 -1.6635 0.3056 -1.7627 +54443TIP3 OH274935 10.651 11.365 20.660 -0.1928 -0.2552 0.1416 +54443TIP3 H174936 10.681 11.394 20.746 -0.9500 -0.0107 0.3364 +54443TIP3 H274937 10.720 11.392 20.600 0.8604 -1.4090 0.8056 +54444TIP3 OH274938 0.899 10.929 13.734 0.1321 0.6347 -1.1372 +54444TIP3 H174939 0.894 10.858 13.669 -1.1566 1.1561 -1.6423 +54444TIP3 H274940 0.878 11.008 13.684 1.1754 1.3269 -0.4951 +54445TIP3 OH274941 7.834 8.061 20.083 -0.1690 0.2786 0.1741 +54445TIP3 H174942 7.832 8.149 20.045 -0.3953 0.0636 -0.3196 +54445TIP3 H274943 7.809 8.003 20.011 1.1121 -0.3126 0.1726 +54446TIP3 OH274944 1.853 8.953 10.993 0.0135 0.1631 -0.0219 +54446TIP3 H174945 1.933 8.900 10.996 -0.7822 -1.1080 -0.4304 +54446TIP3 H274946 1.882 9.038 10.961 1.0076 -0.6879 -1.5182 +54447TIP3 OH274947 1.908 6.804 19.274 0.0153 -0.2511 -0.2734 +54447TIP3 H174948 1.838 6.748 19.242 -0.0005 -0.6291 0.3889 +54447TIP3 H274949 1.875 6.893 19.264 -0.9847 -0.4567 0.9543 +54448TIP3 OH274950 3.801 4.266 13.490 -0.1412 -0.0026 -0.1588 +54448TIP3 H174951 3.868 4.305 13.545 1.1240 -1.1698 -0.8331 +54448TIP3 H274952 3.792 4.327 13.416 0.1146 0.1799 -0.0413 +54449TIP3 OH274953 6.996 0.210 8.585 -0.2633 0.0715 -0.0502 +54449TIP3 H174954 6.943 0.184 8.660 -0.4952 -1.5804 -0.7504 +54449TIP3 H274955 6.945 0.182 8.509 -0.2597 2.1350 -0.8828 +54450TIP3 OH274956 0.981 6.850 9.806 -0.3540 0.1860 0.2985 +54450TIP3 H174957 0.964 6.939 9.778 2.0434 0.6979 0.2186 +54450TIP3 H274958 0.898 6.820 9.843 -1.1984 2.4671 0.4236 +54451TIP3 OH274959 3.758 8.665 3.812 0.6763 0.3181 0.3508 +54451TIP3 H174960 3.719 8.590 3.859 1.6354 -0.3862 0.0458 +54451TIP3 H274961 3.755 8.737 3.875 0.2231 -0.1175 0.8330 +54452TIP3 OH274962 10.954 10.978 14.129 -0.3316 0.3946 -0.2231 +54452TIP3 H174963 10.952 10.988 14.034 -0.1808 -4.4073 -0.9575 +54452TIP3 H274964 11.043 10.948 14.147 0.0064 2.3080 1.7216 +54453TIP3 OH274965 10.275 8.464 21.689 -0.2277 -0.1382 0.0034 +54453TIP3 H174966 10.316 8.517 21.620 1.1206 0.3366 1.1235 +54453TIP3 H274967 10.348 8.432 21.742 -1.2272 -0.3948 1.2820 +54454TIP3 OH274968 8.154 8.558 14.603 0.1068 -0.3475 0.0113 +54454TIP3 H174969 8.154 8.599 14.690 0.7358 1.7867 -0.9339 +54454TIP3 H274970 8.232 8.502 14.603 0.9796 0.8320 0.3146 +54455TIP3 OH274971 3.115 3.359 22.524 0.1227 -0.2300 0.4785 +54455TIP3 H174972 3.175 3.288 22.549 -0.2640 -0.8223 -0.2350 +54455TIP3 H274973 3.094 3.341 22.433 0.2451 0.9841 0.1977 +54456TIP3 OH274974 5.959 8.131 6.924 0.0465 -0.0904 -0.1762 +54456TIP3 H174975 5.992 8.151 7.012 -0.1740 -0.4821 -0.0053 +54456TIP3 H274976 5.992 8.203 6.870 -2.1301 1.7107 0.7278 +54457TIP3 OH274977 4.411 1.086 15.244 0.0827 -0.6821 -0.3930 +54457TIP3 H174978 4.357 1.119 15.316 -0.9415 -0.8947 -1.0509 +54457TIP3 H274979 4.348 1.055 15.179 0.9757 -0.0035 -1.6196 +54458TIP3 OH274980 4.042 3.137 8.385 0.2968 -0.1288 0.4380 +54458TIP3 H174981 3.999 3.146 8.300 -0.8120 -0.2660 0.9674 +54458TIP3 H274982 4.134 3.154 8.367 -0.0628 0.8320 -0.6152 +54459TIP3 OH274983 6.281 0.103 13.353 -0.2551 -0.0540 -0.4355 +54459TIP3 H174984 6.323 0.159 13.419 2.2706 1.5208 -3.1011 +54459TIP3 H274985 6.216 0.159 13.311 -2.1624 -1.1795 0.8661 +54460TIP3 OH274986 11.133 10.322 16.105 0.5205 0.2339 0.2232 +54460TIP3 H174987 11.077 10.372 16.165 0.7809 0.9344 -0.1106 +54460TIP3 H274988 11.079 10.307 16.028 0.2458 -0.5167 0.5446 +54461TIP3 OH274989 2.898 11.353 10.534 0.1183 0.0463 0.1045 +54461TIP3 H174990 2.989 11.332 10.555 0.5202 1.4546 -0.1501 +54461TIP3 H274991 2.902 11.439 10.492 -1.4671 0.7010 1.2030 +54462TIP3 OH274992 5.650 0.643 13.170 -0.0705 -0.1092 -0.7708 +54462TIP3 H174993 5.602 0.692 13.103 0.2315 2.0926 0.5052 +54462TIP3 H274994 5.734 0.688 13.177 0.0570 -0.5241 0.7943 +54463TIP3 OH274995 4.993 6.280 11.359 -0.4626 0.0399 0.2288 +54463TIP3 H174996 4.923 6.217 11.341 0.0956 -0.6093 0.3049 +54463TIP3 H274997 5.043 6.284 11.277 -0.4321 0.3130 0.2594 +54464TIP3 OH274998 11.151 2.771 9.522 -0.0104 0.6310 -0.1719 +54464TIP3 H174999 11.089 2.717 9.572 -0.1446 0.9646 0.0298 +54464TIP3 H275000 11.237 2.734 9.543 -0.2023 -0.4411 -1.2109 +54465TIP3 OH275001 2.695 11.077 13.414 -0.2782 -0.6099 0.0203 +54465TIP3 H175002 2.746 11.148 13.374 -1.1526 1.0255 1.6315 +54465TIP3 H275003 2.604 11.099 13.394 -0.7552 0.2898 2.7387 +54466TIP3 OH275004 8.919 7.479 9.778 -0.2297 -0.5521 0.0633 +54466TIP3 H175005 9.001 7.527 9.764 -0.1622 -0.7203 -0.1057 +54466TIP3 H275006 8.875 7.480 9.694 -1.0810 0.8049 0.4935 +54467TIP3 OH275007 3.366 2.994 14.689 0.5955 -0.7707 0.1491 +54467TIP3 H175008 3.317 3.008 14.609 -1.9709 -0.0423 1.7170 +54467TIP3 H275009 3.457 3.014 14.666 -0.3819 1.7484 -1.9837 +54468TIP3 OH275010 3.920 3.713 7.637 0.1134 -0.4731 -0.2608 +54468TIP3 H175011 3.920 3.779 7.706 1.2345 -0.4160 -0.2974 +54468TIP3 H275012 3.994 3.738 7.580 -1.5587 0.2602 -2.2498 +54469TIP3 OH275013 4.282 1.131 20.808 0.2606 -0.2398 -0.7856 +54469TIP3 H175014 4.206 1.105 20.859 -0.2303 2.9211 0.3323 +54469TIP3 H275015 4.246 1.167 20.727 0.7596 -1.0036 -1.3640 +54470TIP3 OH275016 11.667 10.378 20.147 -0.0108 0.2598 -0.1356 +54470TIP3 H175017 11.679 10.472 20.133 0.0085 0.4491 1.0262 +54470TIP3 H275018 11.652 10.370 20.242 1.4044 -1.0504 0.0082 +54471TIP3 OH275019 6.956 1.965 11.629 -0.0574 -0.1468 -0.4397 +54471TIP3 H175020 7.046 1.938 11.648 -0.1539 -0.1241 0.0519 +54471TIP3 H275021 6.914 1.970 11.714 -0.7666 -0.9783 -0.7282 +54472TIP3 OH275022 4.076 1.355 10.904 0.0868 0.5464 -0.2252 +54472TIP3 H175023 4.081 1.380 10.997 0.9087 1.5312 -0.5210 +54472TIP3 H275024 4.161 1.316 10.885 0.3496 1.4183 -0.8659 +54473TIP3 OH275025 8.252 5.456 9.828 0.3150 -0.4509 0.1596 +54473TIP3 H175026 8.221 5.443 9.918 -1.5568 -1.8676 -0.6231 +54473TIP3 H275027 8.177 5.493 9.782 1.2363 0.2159 -0.8453 +54474TIP3 OH275028 4.174 5.308 11.051 0.8099 0.0481 -0.4268 +54474TIP3 H175029 4.162 5.401 11.031 -0.1287 -0.2255 -1.2419 +54474TIP3 H275030 4.111 5.263 10.994 1.7791 -1.1373 -0.6229 +54475TIP3 OH275031 3.101 0.782 10.971 0.8176 0.5090 -0.2856 +54475TIP3 H175032 3.161 0.726 10.923 -0.2551 0.1277 -1.2283 +54475TIP3 H275033 3.145 0.867 10.977 1.6915 0.0715 -0.4140 +54476TIP3 OH275034 2.440 3.951 13.092 0.3342 -0.2861 -0.1281 +54476TIP3 H175035 2.461 3.925 13.002 -0.1555 0.4319 -0.4516 +54476TIP3 H275036 2.347 3.933 13.101 0.6371 -1.6297 0.6885 +54477TIP3 OH275037 1.829 6.160 11.766 0.4895 -0.5081 -0.0843 +54477TIP3 H175038 1.895 6.109 11.812 0.1919 -1.3049 -0.5211 +54477TIP3 H275039 1.816 6.114 11.683 -0.0900 0.0436 -0.3125 +54478TIP3 OH275040 1.229 8.862 15.528 -0.2198 -0.4997 -0.5523 +54478TIP3 H175041 1.145 8.905 15.542 0.1323 0.0960 -0.1944 +54478TIP3 H275042 1.246 8.814 15.609 -0.0028 -0.2389 -0.4400 +54479TIP3 OH275043 7.160 7.924 15.050 -0.0221 -0.3233 0.2496 +54479TIP3 H175044 7.119 7.848 15.091 0.8830 -1.2693 -0.5381 +54479TIP3 H275045 7.154 7.907 14.956 0.4320 0.4553 0.0663 +54480TIP3 OH275046 11.265 4.750 3.177 -0.6059 0.2829 -0.0550 +54480TIP3 H175047 11.242 4.695 3.102 2.4540 0.0378 -0.9474 +54480TIP3 H275048 11.291 4.833 3.139 1.5151 -0.0159 0.6306 +54481TIP3 OH275049 9.636 9.430 22.262 0.0277 -0.4907 -0.1473 +54481TIP3 H175050 9.630 9.396 22.173 0.5188 -0.9252 -0.0181 +54481TIP3 H275051 9.708 9.493 22.259 0.4965 -1.0075 0.0962 +54482TIP3 OH275052 8.655 1.482 13.211 -0.1495 0.1489 0.3242 +54482TIP3 H175053 8.568 1.517 13.232 -0.6517 -1.0438 0.3140 +54482TIP3 H275054 8.692 1.458 13.296 -0.8612 -1.6519 0.1623 +54483TIP3 OH275055 4.992 9.272 8.576 0.5784 -0.5871 0.2639 +54483TIP3 H175056 5.040 9.243 8.653 1.3709 -0.5486 -0.2057 +54483TIP3 H275057 4.977 9.365 8.590 0.1514 -0.7183 0.6698 +54484TIP3 OH275058 8.503 -0.013 11.449 -0.1163 0.2134 -0.2349 +54484TIP3 H175059 8.480 0.034 11.369 3.2526 2.0152 -0.2985 +54484TIP3 H275060 8.458 0.034 11.518 -0.0225 1.0372 -0.7199 +54485TIP3 OH275061 9.440 3.135 9.854 0.6593 0.4499 0.0710 +54485TIP3 H175062 9.376 3.116 9.922 0.1134 0.4337 -0.4338 +54485TIP3 H275063 9.490 3.054 9.844 1.4388 0.7729 1.1612 +54486TIP3 OH275064 7.204 11.560 1.928 0.2547 -0.0367 -0.0477 +54486TIP3 H175065 7.130 11.616 1.905 0.9092 0.5108 -0.8676 +54486TIP3 H275066 7.183 11.475 1.889 0.3679 0.3047 -0.8587 +54487TIP3 OH275067 9.082 3.788 13.618 0.2358 -0.1446 0.5810 +54487TIP3 H175068 9.086 3.884 13.613 2.4944 -0.1901 0.7289 +54487TIP3 H275069 9.104 3.758 13.530 -0.7059 -0.5511 0.4704 +54488TIP3 OH275070 10.069 10.348 9.528 1.2526 -0.3437 0.3691 +54488TIP3 H175071 10.133 10.306 9.470 0.9392 0.7339 -0.8110 +54488TIP3 H275072 10.040 10.425 9.479 0.5572 0.3021 1.7451 +54489TIP3 OH275073 8.277 1.086 10.645 0.3836 0.5861 -0.5402 +54489TIP3 H175074 8.272 1.005 10.595 -0.7495 0.4236 -0.2010 +54489TIP3 H275075 8.370 1.101 10.659 0.6669 0.0840 -1.7884 +54490TIP3 OH275076 3.650 11.476 14.060 0.5813 -0.1765 0.4767 +54490TIP3 H175077 3.606 11.561 14.050 0.6445 0.0858 2.1755 +54490TIP3 H275078 3.583 11.412 14.036 0.2539 0.3112 0.0497 +54491TIP3 OH275079 2.818 5.986 13.205 0.1232 -0.1722 -0.5771 +54491TIP3 H175080 2.884 5.919 13.186 0.9151 0.3935 0.1155 +54491TIP3 H275081 2.752 5.940 13.258 0.2334 -0.6123 -0.8158 +54492TIP3 OH275082 0.882 2.963 14.484 -0.1615 0.0315 -0.3904 +54492TIP3 H175083 0.837 3.034 14.438 -0.6248 -1.0177 -1.6403 +54492TIP3 H275084 0.811 2.908 14.517 0.1120 -1.6048 -2.3200 +54493TIP3 OH275085 11.319 7.344 9.900 -0.2020 -0.2371 -0.2124 +54493TIP3 H175086 11.342 7.429 9.937 -1.1931 -0.8255 1.9705 +54493TIP3 H275087 11.387 7.326 9.835 0.3706 1.9171 -0.2769 +54494TIP3 OH275088 10.346 0.688 8.481 0.0059 -0.0438 0.5852 +54494TIP3 H175089 10.315 0.748 8.550 -1.4839 1.3617 -1.2054 +54494TIP3 H275090 10.275 0.626 8.470 0.5768 -0.7505 0.8317 +54495TIP3 OH275091 8.288 2.757 15.042 0.3076 -0.0345 -0.5085 +54495TIP3 H175092 8.358 2.759 14.976 -1.3858 -0.3761 -2.4401 +54495TIP3 H275093 8.209 2.740 14.991 -0.8268 -2.7654 1.8852 +54496TIP3 OH275094 5.065 8.086 21.425 0.2427 0.0752 -0.1838 +54496TIP3 H175095 5.079 8.019 21.492 1.3739 0.2784 -0.2050 +54496TIP3 H275096 5.093 8.045 21.343 -2.3026 -0.6239 -0.8048 +54497TIP3 OH275097 3.259 1.933 10.397 -0.0003 -0.1841 -0.0763 +54497TIP3 H175098 3.351 1.936 10.370 -0.4327 -1.8145 -1.9472 +54497TIP3 H275099 3.253 1.856 10.455 -0.3763 -0.8196 -0.9302 +54498TIP3 OH275100 2.809 0.297 16.012 0.0019 -0.0998 0.3024 +54498TIP3 H175101 2.898 0.287 15.980 -0.4760 -0.4916 -1.0034 +54498TIP3 H275102 2.754 0.271 15.938 -1.2679 3.0559 -0.0489 +54499TIP3 OH275103 4.943 1.567 13.672 -0.7104 -0.9394 -0.3528 +54499TIP3 H175104 5.000 1.491 13.685 1.1553 0.2907 -1.0404 +54499TIP3 H275105 4.921 1.596 13.761 2.7849 0.7269 0.1145 +54500TIP3 OH275106 11.688 10.513 13.296 0.1129 -0.0843 -0.2643 +54500TIP3 H175107 11.703 10.585 13.235 0.6556 0.6019 0.6516 +54500TIP3 H275108 11.602 10.532 13.335 -0.3825 -0.6953 -1.0222 +54501TIP3 OH275109 0.887 10.509 8.520 0.0685 0.1438 0.0542 +54501TIP3 H175110 0.909 10.458 8.598 -2.3418 -0.2375 0.5893 +54501TIP3 H275111 0.965 10.504 8.465 0.4435 -3.0980 0.6454 +54502TIP3 OH275112 5.484 8.883 14.150 -0.0464 0.2221 -0.5448 +54502TIP3 H175113 5.515 8.972 14.134 -0.1399 0.7444 1.7958 +54502TIP3 H275114 5.389 8.891 14.156 -0.0605 -0.0466 -0.4020 +54503TIP3 OH275115 0.421 9.765 12.743 0.3597 0.1326 -0.1224 +54503TIP3 H175116 0.394 9.768 12.834 -0.7250 -0.4609 -0.4022 +54503TIP3 H275117 0.390 9.847 12.705 -1.7812 -0.8221 -0.6006 +54504TIP3 OH275118 2.075 9.754 7.172 -0.0966 -0.3190 -0.0618 +54504TIP3 H175119 2.104 9.664 7.157 1.1515 0.0733 -0.1381 +54504TIP3 H275120 2.133 9.786 7.241 0.4298 0.8734 -1.0168 +54505TIP3 OH275121 2.545 10.493 12.530 0.3752 -0.0796 -0.2278 +54505TIP3 H175122 2.470 10.479 12.588 -0.1420 0.5912 -0.7159 +54505TIP3 H275123 2.509 10.540 12.455 1.1310 -0.5028 -0.8690 +54506TIP3 OH275124 8.554 11.399 11.321 -0.0757 0.2330 -0.3596 +54506TIP3 H175125 8.507 11.344 11.383 0.0803 0.2636 -0.2113 +54506TIP3 H275126 8.644 11.402 11.355 -0.7863 3.4054 1.6350 +54507TIP3 OH275127 5.904 3.495 12.854 -0.1204 0.7443 0.2504 +54507TIP3 H175128 5.994 3.480 12.882 -0.2271 0.0421 0.2167 +54507TIP3 H275129 5.872 3.565 12.911 0.4395 0.9842 0.2695 +54508TIP3 OH275130 6.027 6.633 9.341 -0.2323 0.0129 -0.1186 +54508TIP3 H175131 6.120 6.612 9.353 -0.1749 0.3837 0.1036 +54508TIP3 H275132 6.026 6.728 9.327 -0.2792 -0.3162 -2.9631 +54509TIP3 OH275133 9.323 4.561 11.711 0.5343 0.1443 0.0228 +54509TIP3 H175134 9.295 4.596 11.795 1.4886 -0.6605 0.6850 +54509TIP3 H275135 9.390 4.497 11.732 0.3690 -0.5034 -1.3179 +54510TIP3 OH275136 8.291 4.318 11.818 -0.2529 -0.1271 0.2367 +54510TIP3 H175137 8.217 4.272 11.780 0.6395 -1.4467 0.0324 +54510TIP3 H275138 8.336 4.253 11.871 1.6493 0.1656 -0.9214 +54511TIP3 OH275139 3.157 6.943 8.337 0.1154 -0.4453 -0.2679 +54511TIP3 H175140 3.146 7.017 8.395 0.0608 -0.2025 -0.5836 +54511TIP3 H275141 3.213 6.976 8.266 -2.0063 0.0956 -1.7924 +54512TIP3 OH275142 0.050 3.475 13.204 -0.1459 -0.4089 -0.2845 +54512TIP3 H175143 0.132 3.428 13.217 -1.2015 -1.9593 1.2220 +54512TIP3 H275144 -0.015 3.407 13.187 -1.4091 0.6241 0.2030 +54513TIP3 OH275145 1.137 8.201 14.088 0.2224 0.5831 -0.3396 +54513TIP3 H175146 1.128 8.109 14.114 2.1004 0.7621 1.1423 +54513TIP3 H275147 1.085 8.249 14.152 -0.2581 0.6116 -0.7445 +54514TIP3 OH275148 2.590 2.007 9.686 0.0230 0.4567 -0.1414 +54514TIP3 H175149 2.636 2.088 9.708 0.1070 0.1045 1.0534 +54514TIP3 H275150 2.633 1.940 9.739 -1.1359 -0.0705 0.1673 +54515TIP3 OH275151 7.546 3.500 13.142 -0.0248 -1.0084 -0.6982 +54515TIP3 H175152 7.474 3.526 13.084 0.6064 1.2812 -0.5832 +54515TIP3 H275153 7.614 3.566 13.126 1.0134 -1.5820 1.0744 +54516TIP3 OH275154 2.928 2.637 14.938 0.1970 0.0520 0.4064 +54516TIP3 H175155 2.985 2.706 14.971 1.1441 -0.8530 0.6995 +54516TIP3 H275156 2.862 2.626 15.006 0.0189 0.6892 0.3425 +54517TIP3 OH275157 5.137 1.619 3.015 0.8007 -0.0987 0.3856 +54517TIP3 H175158 5.080 1.695 3.006 1.5607 0.3735 -0.6320 +54517TIP3 H275159 5.109 1.577 3.097 -2.7069 -1.3110 -1.2117 +54518TIP3 OH275160 8.492 9.783 8.840 0.3370 -0.3342 -0.5703 +54518TIP3 H175161 8.483 9.694 8.874 -0.2521 0.1061 0.4679 +54518TIP3 H275162 8.407 9.801 8.799 0.4902 -0.2732 -0.8658 +54519TIP3 OH275163 7.154 3.945 12.038 0.5350 -0.2415 -0.0019 +54519TIP3 H175164 7.116 3.986 12.115 -0.4146 -0.6999 -0.2095 +54519TIP3 H275165 7.110 3.860 12.032 0.7481 -0.2969 -0.9298 +54520TIP3 OH275166 4.877 9.016 11.307 0.1304 0.0378 0.4806 +54520TIP3 H175167 4.792 8.980 11.332 0.2035 -0.2411 0.3323 +54520TIP3 H275168 4.858 9.105 11.278 0.3237 1.3441 3.8893 +54521TIP3 OH275169 7.174 6.788 9.701 0.5914 -0.5322 -0.7907 +54521TIP3 H175170 7.201 6.816 9.613 -0.5713 0.1580 -0.9403 +54521TIP3 H275171 7.154 6.870 9.747 1.6379 -0.8495 0.2916 +54522TIP3 OH275172 4.945 4.325 0.062 0.0500 -0.6463 -0.1349 +54522TIP3 H175173 5.030 4.332 0.104 1.0081 -1.6396 -1.7978 +54522TIP3 H275174 4.911 4.240 0.090 -1.3427 0.5277 2.0579 +54523TIP3 OH275175 0.604 7.534 12.370 -0.0069 0.0471 -0.0026 +54523TIP3 H175176 0.658 7.589 12.427 0.0826 -0.2264 0.1770 +54523TIP3 H275177 0.532 7.592 12.344 -1.4263 -0.5011 2.4018 +54524TIP3 OH275178 4.116 3.124 2.254 -0.5659 -0.1122 0.0976 +54524TIP3 H175179 4.142 3.216 2.249 -0.7142 -0.0959 -0.4324 +54524TIP3 H275180 4.041 3.117 2.194 -2.1377 -0.0492 1.9579 +54525TIP3 OH275181 2.341 10.991 12.265 0.0257 -0.4144 -0.3304 +54525TIP3 H175182 2.414 10.974 12.325 -1.0270 -2.0954 0.5665 +54525TIP3 H275183 2.376 11.050 12.199 1.8187 -0.1612 0.7997 +54526TIP3 OH275184 5.448 3.578 15.131 -0.3992 0.0206 0.4366 +54526TIP3 H175185 5.489 3.639 15.070 -1.8675 -0.4476 -1.0766 +54526TIP3 H275186 5.395 3.633 15.189 0.4912 0.4080 0.8975 +54527TIP3 OH275187 6.793 2.566 11.402 -0.3847 -0.0982 0.4163 +54527TIP3 H175188 6.885 2.540 11.398 -0.6044 -0.8537 -0.2591 +54527TIP3 H275189 6.745 2.484 11.388 -1.1302 0.5316 -0.9438 +54528TIP3 OH275190 10.943 8.613 3.813 -0.6336 -0.2551 -0.2171 +54528TIP3 H175191 10.991 8.623 3.731 1.3529 -2.4530 0.5471 +54528TIP3 H275192 10.981 8.679 3.871 -1.8515 1.1157 -0.9258 +54529TIP3 OH275193 6.590 5.270 15.573 0.2425 -0.0333 -0.1289 +54529TIP3 H175194 6.590 5.307 15.661 1.4090 -0.2523 -0.0149 +54529TIP3 H275195 6.523 5.201 15.575 0.3205 -0.0902 0.6144 +54530TIP3 OH275196 3.885 8.383 9.281 0.1716 0.2504 -0.2404 +54530TIP3 H175197 3.811 8.400 9.338 -1.8452 0.3638 -2.7226 +54530TIP3 H275198 3.894 8.462 9.228 0.9306 -0.4306 -1.1778 +54531TIP3 OH275199 11.393 6.472 9.155 0.4831 0.3948 -0.0584 +54531TIP3 H175200 11.458 6.429 9.211 0.3698 0.1795 -0.0938 +54531TIP3 H275201 11.443 6.541 9.110 0.5751 0.5724 0.3067 +54532TIP3 OH275202 7.136 7.205 10.979 -0.7101 -0.2927 -0.1687 +54532TIP3 H175203 7.079 7.209 10.902 1.0302 2.1863 -1.4691 +54532TIP3 H275204 7.216 7.250 10.952 1.3361 -2.3177 2.0587 +54533TIP3 OH275205 3.263 3.141 12.086 -0.5252 -0.4864 -0.1093 +54533TIP3 H175206 3.231 3.165 12.172 -0.3090 -2.4777 0.5771 +54533TIP3 H275207 3.335 3.080 12.103 0.7051 0.4229 -1.6855 +54534TIP3 OH275208 0.763 10.051 9.399 -0.2376 0.3788 0.5357 +54534TIP3 H175209 0.837 10.038 9.339 0.1051 1.2512 0.7545 +54534TIP3 H275210 0.744 9.964 9.433 0.1450 0.0128 -0.1623 +54535TIP3 OH275211 8.838 4.967 14.585 0.3887 0.4762 0.1232 +54535TIP3 H175212 8.858 4.981 14.493 -1.1585 2.3884 0.0050 +54535TIP3 H275213 8.785 4.886 14.586 2.4887 -0.9801 -0.2895 +54536TIP3 OH275214 10.594 6.367 13.657 0.1854 0.0371 0.0618 +54536TIP3 H175215 10.565 6.360 13.748 -2.4465 1.9855 -0.4866 +54536TIP3 H275216 10.518 6.403 13.611 0.8288 -2.3729 -3.2760 +54537TIP3 OH275217 2.599 10.112 8.191 0.0183 -0.0793 0.2710 +54537TIP3 H175218 2.684 10.136 8.155 -1.2850 0.9841 -2.2798 +54537TIP3 H275219 2.561 10.194 8.222 -1.0070 -0.1577 -0.7266 +54538TIP3 OH275220 1.000 6.555 11.505 0.1988 0.0182 0.4185 +54538TIP3 H175221 0.993 6.544 11.410 -2.5154 0.8686 0.4260 +54538TIP3 H275222 0.920 6.515 11.540 1.0774 -0.1662 2.3487 +54539TIP3 OH275223 5.172 8.641 9.908 0.1571 -0.2768 -0.1501 +54539TIP3 H175224 5.161 8.682 9.822 -0.3100 -0.7189 -0.3035 +54539TIP3 H275225 5.195 8.550 9.888 -0.8088 -0.6071 0.1862 +54540TIP3 OH275226 6.788 5.657 13.895 -0.2192 -0.1105 -0.6860 +54540TIP3 H175227 6.818 5.665 13.985 -0.0870 -2.8836 -0.3942 +54540TIP3 H275228 6.805 5.743 13.856 0.4249 0.9165 1.6942 +54541TIP3 OH275229 5.359 2.307 15.456 -0.3673 -0.1995 0.7597 +54541TIP3 H175230 5.361 2.319 15.551 0.6011 -1.7472 0.9780 +54541TIP3 H275231 5.320 2.220 15.445 -2.8884 0.9683 -0.4256 +54542TIP3 OH275232 5.209 8.210 9.268 0.5677 0.2839 -0.5137 +54542TIP3 H175233 5.123 8.199 9.228 -0.6945 0.3621 2.0377 +54542TIP3 H275234 5.219 8.305 9.276 1.1165 0.2944 -1.1800 +54543TIP3 OH275235 3.453 1.753 12.402 -0.4420 -0.3002 0.1261 +54543TIP3 H175236 3.538 1.791 12.379 0.5234 -1.6737 1.2186 +54543TIP3 H275237 3.394 1.828 12.408 0.6646 0.6776 -0.7839 +54544TIP3 OH275238 4.592 2.121 9.684 0.3282 -0.2246 0.4016 +54544TIP3 H175239 4.553 2.206 9.706 0.9131 0.0930 0.2186 +54544TIP3 H275240 4.529 2.080 9.625 -0.2160 -0.1556 0.9197 +54545TIP3 OH275241 7.044 10.036 15.820 -0.5230 -0.5018 -0.0364 +54545TIP3 H175242 7.027 9.979 15.895 0.4333 -1.7208 -0.7121 +54545TIP3 H275243 6.983 10.109 15.831 -3.2980 -2.5983 -0.2125 +54546TIP3 OH275244 6.513 11.558 9.673 -0.5850 -0.7173 0.0398 +54546TIP3 H175245 6.421 11.559 9.700 -0.4036 -0.6522 0.6613 +54546TIP3 H275246 6.518 11.622 9.602 -0.6137 0.8301 1.3815 +54547TIP3 OH275247 0.322 3.714 7.642 -0.5189 -1.0128 0.1495 +54547TIP3 H175248 0.269 3.794 7.642 -1.8014 -1.7996 1.6781 +54547TIP3 H275249 0.374 3.719 7.722 -0.1356 -1.4070 -0.0683 +54548TIP3 OH275250 7.964 8.274 12.145 -0.1065 -0.1847 0.4695 +54548TIP3 H175251 7.885 8.243 12.190 -0.1794 -0.0409 0.4394 +54548TIP3 H275252 7.945 8.365 12.123 -0.0197 -0.2148 0.2653 +54549TIP3 OH275253 8.024 6.668 15.067 0.0421 0.2788 0.2733 +54549TIP3 H175254 8.110 6.653 15.106 0.2971 -1.3541 -0.8456 +54549TIP3 H275255 7.962 6.637 15.132 0.4034 -0.8698 0.0829 +54550TIP3 OH275256 10.829 1.275 14.199 -0.6981 -0.0173 -0.2609 +54550TIP3 H175257 10.903 1.250 14.254 -1.1810 -0.6655 0.1027 +54550TIP3 H275258 10.838 1.222 14.120 -1.7194 -1.3760 0.5085 +54551TIP3 OH275259 8.954 6.810 15.381 -0.3505 -0.3695 -1.2920 +54551TIP3 H175260 9.021 6.765 15.329 0.5685 -0.1148 -0.3596 +54551TIP3 H275261 8.882 6.747 15.385 0.4058 -1.2572 -1.0942 +54552TIP3 OH275262 3.918 0.360 10.380 1.0646 0.0647 -0.4856 +54552TIP3 H175263 3.922 0.362 10.476 1.8927 1.3803 -0.5087 +54552TIP3 H275264 3.842 0.414 10.358 0.1391 -1.2372 -0.5683 +54553TIP3 OH275265 7.814 3.997 12.313 0.0562 0.4762 -0.0566 +54553TIP3 H175266 7.838 4.088 12.301 -0.0889 0.4465 -0.5937 +54553TIP3 H275267 7.849 3.974 12.399 1.3535 0.6211 -0.5309 +54554TIP3 OH275268 3.761 3.435 10.140 -0.2860 0.1296 0.2427 +54554TIP3 H175269 3.741 3.416 10.231 0.8578 1.6890 0.8618 +54554TIP3 H275270 3.832 3.375 10.118 0.9782 1.2506 1.1155 +54555TIP3 OH275271 7.879 7.234 13.711 -0.3866 0.2035 0.6320 +54555TIP3 H175272 7.817 7.306 13.712 -0.7677 -0.0541 -1.3611 +54555TIP3 H275273 7.825 7.156 13.702 0.1578 -0.0851 -0.2773 +54556TIP3 OH275274 4.806 0.286 10.946 -0.1297 0.2116 -0.0733 +54556TIP3 H175275 4.738 0.219 10.951 -0.5934 0.6941 0.2240 +54556TIP3 H275276 4.886 0.240 10.971 -0.6594 0.0670 1.4870 +54557TIP3 OH275277 4.581 6.350 13.574 0.1343 0.2655 0.5329 +54557TIP3 H175278 4.531 6.274 13.602 0.4914 0.3385 1.4035 +54557TIP3 H275279 4.568 6.354 13.479 0.6002 -1.2387 0.3737 +54558TIP3 OH275280 8.135 2.833 14.141 -0.0146 -0.5635 0.0549 +54558TIP3 H175281 8.086 2.829 14.224 -2.9767 -0.0640 -1.5062 +54558TIP3 H275282 8.196 2.759 14.146 0.1448 -0.3634 2.7807 +54559TIP3 OH275283 5.835 2.080 12.489 0.2180 -0.3310 0.1674 +54559TIP3 H175284 5.773 2.009 12.470 0.5804 -0.5143 -0.3451 +54559TIP3 H275285 5.913 2.058 12.439 0.6652 -0.0421 0.7188 +54560TIP3 OH275286 2.088 10.348 13.661 -0.2449 -0.1918 0.1263 +54560TIP3 H175287 2.083 10.408 13.736 1.5886 -1.5492 1.4238 +54560TIP3 H275288 2.180 10.349 13.636 -0.2534 -2.0762 -0.1192 +54561TIP3 OH275289 6.145 9.134 18.291 -0.7361 0.5538 -0.2454 +54561TIP3 H175290 6.169 9.079 18.216 -1.9814 0.4518 -0.5888 +54561TIP3 H275291 6.158 9.078 18.367 2.1482 1.1646 -0.1799 +54562TIP3 OH275292 0.495 4.655 9.613 -0.0784 0.1947 -0.0933 +54562TIP3 H175293 0.448 4.728 9.574 1.1664 1.4756 0.7029 +54562TIP3 H275294 0.576 4.694 9.648 0.3430 -1.4446 0.8941 +54563TIP3 OH275295 5.095 1.227 15.215 0.0522 0.0510 -0.4624 +54563TIP3 H175296 5.044 1.166 15.161 -1.3670 -0.9842 1.9103 +54563TIP3 H275297 5.073 1.313 15.181 -1.5913 -0.5133 -0.8888 +54564TIP3 OH275298 9.152 8.666 9.254 0.1979 -0.3031 -0.5051 +54564TIP3 H175299 9.216 8.676 9.324 0.6372 -0.4326 -0.8871 +54564TIP3 H275300 9.112 8.581 9.269 -1.4522 0.6555 1.0174 +54565TIP3 OH275301 5.335 0.077 12.855 0.2739 0.2064 0.0943 +54565TIP3 H175302 5.408 0.028 12.817 -2.0395 -2.3726 -1.4229 +54565TIP3 H275303 5.261 0.059 12.797 -1.3128 3.8723 0.7131 +54566TIP3 OH275304 5.207 6.286 14.937 0.1545 -0.7244 0.0056 +54566TIP3 H175305 5.262 6.259 14.864 -1.1624 -0.5677 -1.0777 +54566TIP3 H275306 5.174 6.204 14.974 0.2619 -0.7733 -0.0070 +54567TIP3 OH275307 0.243 2.447 9.255 -0.1323 -0.0242 0.3705 +54567TIP3 H175308 0.325 2.481 9.219 0.9109 -0.6033 2.1008 +54567TIP3 H275309 0.270 2.381 9.318 -1.9085 0.1653 1.3874 +54568TIP3 OH275310 5.427 0.397 13.887 0.4317 0.3024 0.0291 +54568TIP3 H175311 5.454 0.331 13.950 -0.9007 0.6769 1.0513 +54568TIP3 H275312 5.505 0.415 13.835 0.6943 -2.4421 -0.6566 +54569TIP3 OH275313 10.701 5.487 7.717 0.2006 0.3309 0.0898 +54569TIP3 H175314 10.772 5.424 7.716 1.2592 1.4776 0.4251 +54569TIP3 H275315 10.732 5.558 7.773 -1.1292 0.9570 0.0936 +54570TIP3 OH275316 7.578 7.441 3.122 0.0118 -0.2480 0.0434 +54570TIP3 H175317 7.672 7.421 3.115 0.4877 1.9547 -0.9031 +54570TIP3 H275318 7.569 7.480 3.209 -0.0878 -0.7307 0.2502 +54571TIP3 OH275319 3.084 5.054 12.657 -0.0283 0.4232 -0.8599 +54571TIP3 H175320 3.176 5.067 12.680 -0.3106 2.5371 -0.6898 +54571TIP3 H275321 3.085 5.025 12.566 0.8302 -0.7839 -0.4861 +54572TIP3 OH275322 8.570 3.979 15.905 -0.4260 -0.6145 0.7299 +54572TIP3 H175323 8.583 4.053 15.966 -0.5737 1.1794 -1.3004 +54572TIP3 H275324 8.563 3.902 15.962 -1.8256 1.0999 3.0801 +54573TIP3 OH275325 7.434 0.123 9.234 -0.1673 -0.2740 0.0868 +54573TIP3 H175326 7.481 0.048 9.272 0.2025 -1.8105 -3.1240 +54573TIP3 H275327 7.504 0.183 9.208 -0.2021 -0.5889 -0.7701 +54574TIP3 OH275328 3.980 6.642 21.316 -0.0089 0.2242 0.0632 +54574TIP3 H175329 3.922 6.630 21.241 -0.1451 1.0957 0.0215 +54574TIP3 H275330 3.956 6.727 21.353 1.9282 1.1244 -0.5777 +54575TIP3 OH275331 6.628 9.622 9.388 0.0462 0.4366 -0.9833 +54575TIP3 H175332 6.627 9.691 9.322 0.9346 0.0698 -1.4003 +54575TIP3 H275333 6.643 9.668 9.470 -2.7215 1.0752 -0.7449 +54576TIP3 OH275334 3.099 7.783 22.009 0.3488 -0.3234 -0.0557 +54576TIP3 H175335 3.108 7.796 21.914 0.6947 -0.3767 -0.0306 +54576TIP3 H275336 3.108 7.689 22.021 -1.0689 -0.4935 -0.1143 +54577TIP3 OH275337 5.155 8.277 12.404 0.5094 -0.5043 0.2691 +54577TIP3 H175338 5.167 8.234 12.489 -2.4692 0.1177 1.1240 +54577TIP3 H275339 5.151 8.370 12.424 0.6787 -0.2761 -0.6987 +54578TIP3 OH275340 7.510 8.791 13.477 -0.4872 -0.1499 0.4460 +54578TIP3 H175341 7.574 8.809 13.545 0.2355 -0.9594 -0.0076 +54578TIP3 H275342 7.439 8.853 13.494 1.0806 1.8537 0.0218 +54579TIP3 OH275343 11.233 10.943 9.192 0.2646 -0.5700 -0.2325 +54579TIP3 H175344 11.317 10.988 9.203 -0.1087 0.0884 -0.0567 +54579TIP3 H275345 11.237 10.869 9.253 0.9177 -0.8408 -0.5899 +54580TIP3 OH275346 2.845 0.903 20.672 0.2706 0.3612 -0.3904 +54580TIP3 H175347 2.838 0.992 20.706 0.1406 -0.9788 3.6586 +54580TIP3 H275348 2.933 0.874 20.697 0.0896 -0.8171 -1.0405 +54581TIP3 OH275349 4.385 5.599 15.536 -0.0463 -0.1299 -0.1981 +54581TIP3 H175350 4.466 5.621 15.490 -0.8406 1.4389 -0.9204 +54581TIP3 H275351 4.322 5.578 15.467 -1.1718 1.9824 0.1013 +54582TIP3 OH275352 5.549 4.748 15.217 0.4512 0.2093 -0.0176 +54582TIP3 H175353 5.456 4.747 15.243 0.5806 -0.5268 0.4637 +54582TIP3 H275354 5.565 4.659 15.186 1.3063 -0.0418 1.0773 +54583TIP3 OH275355 10.502 3.157 22.195 0.0104 0.2854 0.1464 +54583TIP3 H175356 10.455 3.239 22.183 1.0203 0.7039 -1.1886 +54583TIP3 H275357 10.580 3.165 22.139 1.2260 -0.7225 1.6024 +54584TIP3 OH275358 5.688 7.231 12.040 0.3603 -0.1506 -0.2479 +54584TIP3 H175359 5.613 7.290 12.055 2.1522 2.0722 0.6248 +54584TIP3 H275360 5.698 7.230 11.945 -1.4499 -1.4540 -0.4728 +54585TIP3 OH275361 8.184 0.169 10.117 0.0610 -0.2083 -0.0163 +54585TIP3 H175362 8.250 0.238 10.114 0.3623 -0.5203 -1.1410 +54585TIP3 H275363 8.232 0.093 10.150 0.4438 -0.5907 -1.3829 +54586TIP3 OH275364 5.366 8.020 9.381 -0.4173 0.0594 -0.1680 +54586TIP3 H175365 5.446 8.054 9.341 -0.2037 1.4481 1.3277 +54586TIP3 H275366 5.298 8.081 9.353 -0.7083 -0.3607 -0.3760 +54587TIP3 OH275367 8.666 9.490 15.603 0.1064 -0.2473 0.0355 +54587TIP3 H175368 8.711 9.509 15.685 0.0652 -0.1748 0.0411 +54587TIP3 H275369 8.591 9.436 15.629 0.4606 -0.7769 -0.0237 +54588TIP3 OH275370 5.698 4.488 12.541 0.1091 -0.1381 0.0866 +54588TIP3 H175371 5.647 4.555 12.587 -0.1479 -0.4497 0.2613 +54588TIP3 H275372 5.638 4.454 12.474 0.9516 1.3445 -1.5044 +54589TIP3 OH275373 4.459 11.636 8.494 -0.1774 0.2263 0.2500 +54589TIP3 H175374 4.544 11.603 8.465 -0.6192 -1.2846 0.5824 +54589TIP3 H275375 4.395 11.586 8.443 -0.8860 0.5429 0.8072 +54590TIP3 OH275376 8.790 8.929 1.681 0.5139 -0.3277 0.9402 +54590TIP3 H175377 8.866 8.881 1.714 1.5354 0.0189 -0.8179 +54590TIP3 H275378 8.826 9.011 1.648 -0.9603 0.8577 2.1528 +54591TIP3 OH275379 5.981 7.289 0.165 -0.1472 -0.5794 -0.0133 +54591TIP3 H175380 6.062 7.288 0.215 0.3961 2.1208 -0.6803 +54591TIP3 H275381 5.913 7.304 0.230 0.2131 -0.0758 0.2532 +54592TIP3 OH275382 5.438 6.780 15.129 -0.2917 0.1922 0.0555 +54592TIP3 H175383 5.516 6.742 15.090 -0.9709 -0.3700 -0.8129 +54592TIP3 H275384 5.469 6.829 15.204 0.7751 -0.9039 0.3575 +54593TIP3 OH275385 3.301 0.248 15.753 0.2438 -0.2004 -0.5193 +54593TIP3 H175386 3.375 0.188 15.759 -0.1286 -0.6967 -0.7957 +54593TIP3 H275387 3.281 0.252 15.660 2.0698 2.6221 -0.9049 +54594TIP3 OH275388 3.818 11.046 16.189 0.0637 -0.1614 0.3961 +54594TIP3 H175389 3.831 11.065 16.282 -1.3363 -1.0206 0.7943 +54594TIP3 H275390 3.865 11.117 16.144 0.4842 0.4602 1.7479 +54595TIP3 OH275391 11.121 0.776 14.782 -0.0177 -0.5693 0.7513 +54595TIP3 H175392 11.149 0.692 14.745 -1.1414 -0.5241 -0.2592 +54595TIP3 H275393 11.201 0.817 14.813 0.8994 -0.8990 -1.0702 +54596TIP3 OH275394 9.556 11.631 9.032 0.0896 0.1239 -0.1430 +54596TIP3 H175395 9.588 11.582 9.107 0.0222 0.4992 0.1309 +54596TIP3 H275396 9.622 11.699 9.017 -0.7226 1.1306 0.6493 +54597TIP3 OH275397 0.389 7.619 9.446 0.7530 -0.3324 0.9228 +54597TIP3 H175398 0.310 7.578 9.411 -0.9999 1.3847 2.5839 +54597TIP3 H275399 0.460 7.562 9.418 -0.8598 -1.1254 -2.0264 +54598TIP3 OH275400 0.147 4.834 2.619 -0.2843 0.1227 0.1288 +54598TIP3 H175401 0.068 4.887 2.618 -2.7358 -3.1715 -1.7615 +54598TIP3 H275402 0.138 4.778 2.695 0.5290 0.0720 0.1983 +54599TIP3 OH275403 9.398 8.678 12.316 -0.9242 -0.1353 0.2554 +54599TIP3 H175404 9.340 8.754 12.311 -1.7127 -0.7962 -1.3930 +54599TIP3 H275405 9.446 8.690 12.398 -2.2171 1.2726 0.8567 +54600TIP3 OH275406 3.398 0.442 2.225 -0.3020 -0.4925 -0.1255 +54600TIP3 H175407 3.337 0.509 2.254 -0.0060 -0.7054 1.0574 +54600TIP3 H275408 3.468 0.444 2.290 0.6096 -0.7311 -1.0628 +54601TIP3 OH275409 7.535 10.645 8.903 0.2555 -0.2262 0.5424 +54601TIP3 H175410 7.460 10.598 8.939 -0.9267 1.9646 1.1314 +54601TIP3 H275411 7.540 10.726 8.954 1.2592 0.9865 -1.3332 +54602TIP3 OH275412 10.091 5.280 12.409 -0.0906 -0.0206 -0.0220 +54602TIP3 H175413 10.153 5.349 12.387 0.6550 -0.7185 -0.1680 +54602TIP3 H275414 10.005 5.316 12.386 0.2181 1.0687 0.4579 +54603TIP3 OH275415 0.115 10.436 12.043 -0.0086 -0.0614 0.0172 +54603TIP3 H175416 0.195 10.485 12.059 -0.6921 0.5862 1.7201 +54603TIP3 H275417 0.090 10.403 12.129 -2.4920 1.2415 -0.0999 +54604TIP3 OH275418 8.776 5.204 11.711 0.1544 0.3883 0.3303 +54604TIP3 H175419 8.840 5.143 11.676 -0.2361 -0.0806 0.4166 +54604TIP3 H275420 8.699 5.150 11.728 0.2325 0.6496 1.6206 +54605TIP3 OH275421 2.940 9.005 12.322 -0.5881 0.1101 -0.6922 +54605TIP3 H175422 2.936 9.056 12.403 -2.1778 1.4604 -1.5635 +54605TIP3 H275423 2.971 8.919 12.350 0.5356 1.0263 1.0776 +54606TIP3 OH275424 6.989 10.161 0.856 -0.4193 0.2317 -0.0625 +54606TIP3 H175425 6.946 10.090 0.808 0.4232 0.2526 -0.8848 +54606TIP3 H275426 7.052 10.197 0.794 -0.5047 1.4023 0.5032 +54607TIP3 OH275427 8.238 8.532 15.806 0.2714 0.3607 0.0172 +54607TIP3 H175428 8.331 8.532 15.781 0.7259 1.1372 1.5340 +54607TIP3 H275429 8.237 8.486 15.890 -0.5922 1.0250 0.3815 +54608TIP3 OH275430 10.019 3.480 10.378 -0.1327 -0.2975 -0.1014 +54608TIP3 H175431 10.108 3.467 10.412 -0.3964 2.8555 2.3651 +54608TIP3 H275432 10.022 3.567 10.338 -1.5643 -1.2167 -2.4003 +54609TIP3 OH275433 8.766 4.976 12.876 0.1814 0.2385 0.2916 +54609TIP3 H175434 8.748 5.070 12.877 -0.2007 0.2146 -1.3574 +54609TIP3 H275435 8.840 4.965 12.935 0.5731 1.6532 0.0945 +54610TIP3 OH275436 8.301 11.131 15.972 0.4482 -0.0409 0.7691 +54610TIP3 H175437 8.251 11.106 15.895 0.6960 0.5702 0.3952 +54610TIP3 H275438 8.342 11.050 16.002 -0.9225 -0.5950 1.2220 +54611TIP3 OH275439 7.899 6.439 13.640 0.0112 -0.2801 0.3930 +54611TIP3 H175440 7.879 6.487 13.719 -1.3986 -1.0649 0.5416 +54611TIP3 H275441 7.903 6.505 13.571 -1.3063 0.1307 0.6898 +54612TIP3 OH275442 5.980 2.992 12.671 -0.0327 0.2624 0.1885 +54612TIP3 H175443 5.924 3.062 12.705 1.9163 1.4059 1.2232 +54612TIP3 H275444 6.068 3.030 12.671 0.7321 -1.3492 -1.6931 +54613TIP3 OH275445 8.262 5.896 12.812 0.2725 0.2606 -0.5047 +54613TIP3 H175446 8.333 5.852 12.859 0.1500 1.2466 0.6575 +54613TIP3 H275447 8.293 5.904 12.722 1.3779 0.1196 -0.1450 +54614TIP3 OH275448 9.794 11.039 21.912 -0.0896 0.1953 0.0476 +54614TIP3 H175449 9.724 11.017 21.851 1.8392 -1.1888 -1.7975 +54614TIP3 H275450 9.851 11.098 21.863 1.5957 -1.0858 0.3741 +54615TIP3 OH275451 8.458 8.638 14.643 -0.0958 -0.5167 -0.0613 +54615TIP3 H175452 8.398 8.635 14.568 0.9598 0.2216 -0.9726 +54615TIP3 H275453 8.429 8.713 14.694 -0.6508 -0.8580 0.1420 +54616TIP3 OH275454 2.666 1.134 10.721 0.3306 -0.2019 0.2635 +54616TIP3 H175455 2.573 1.131 10.701 0.6742 2.2115 -2.3915 +54616TIP3 H275456 2.702 1.055 10.681 -0.4434 -0.6790 0.4989 +54617TIP3 OH275457 10.041 1.518 10.800 -0.5719 -0.3631 0.2708 +54617TIP3 H175458 9.970 1.467 10.839 -1.3084 0.0088 -0.5651 +54617TIP3 H275459 10.055 1.590 10.862 0.6999 -1.7087 1.6319 +54618TIP3 OH275460 6.482 3.922 0.682 0.2620 -0.3510 0.2722 +54618TIP3 H175461 6.436 3.839 0.670 0.0969 -0.6188 2.4040 +54618TIP3 H275462 6.413 3.985 0.703 0.4809 0.1432 -0.4617 +54619TIP3 OH275463 3.446 0.660 14.366 0.3297 0.1962 0.2887 +54619TIP3 H175464 3.502 0.601 14.418 0.5025 -1.6393 -1.8166 +54619TIP3 H275465 3.359 0.620 14.370 0.3750 -0.0620 -0.8988 +54620TIP3 OH275466 3.666 1.164 11.526 -0.6980 -0.1550 0.7549 +54620TIP3 H175467 3.730 1.128 11.587 -0.7878 0.2996 1.1220 +54620TIP3 H275468 3.712 1.164 11.441 -0.2946 -0.0577 0.9683 +54621TIP3 OH275469 10.978 7.294 10.913 -0.4439 -0.0337 -0.3265 +54621TIP3 H175470 10.931 7.371 10.881 0.8544 1.1837 0.5697 +54621TIP3 H275471 11.027 7.326 10.989 1.6589 -1.2626 -1.0715 +54622TIP3 OH275472 9.131 6.585 20.687 -0.4822 0.2782 -0.1545 +54622TIP3 H175473 9.092 6.591 20.774 2.3471 2.3772 1.1134 +54622TIP3 H275474 9.152 6.492 20.677 0.6246 0.2265 2.1436 +54623TIP3 OH275475 2.618 11.414 14.805 -0.5240 -0.2469 0.5311 +54623TIP3 H175476 2.629 11.509 14.798 0.8753 -0.3477 1.0502 +54623TIP3 H275477 2.527 11.402 14.831 -0.7115 0.9468 0.4718 +54624TIP3 OH275478 0.805 11.132 8.279 -0.2568 0.0615 0.1215 +54624TIP3 H175479 0.899 11.145 8.285 -0.2834 0.3208 -0.0176 +54624TIP3 H275480 0.781 11.166 8.193 -0.4683 -0.0651 0.1293 +54625TIP3 OH275481 5.766 1.100 14.029 -0.3394 0.4593 -0.0852 +54625TIP3 H175482 5.763 1.186 14.072 -2.2361 0.9616 -1.1127 +54625TIP3 H275483 5.675 1.081 14.008 -0.1619 -2.4848 1.3381 +54626TIP3 OH275484 10.931 2.806 10.089 0.2902 0.4878 0.8080 +54626TIP3 H175485 10.945 2.744 10.018 -0.5656 0.5225 0.5975 +54626TIP3 H275486 10.892 2.754 10.159 -0.0089 0.6937 0.7971 +54627TIP3 OH275487 0.892 4.632 1.362 -0.6255 -0.3165 0.2779 +54627TIP3 H175488 0.844 4.707 1.326 0.0943 -0.9683 -2.2618 +54627TIP3 H275489 0.883 4.563 1.296 2.2561 -1.0460 0.4941 +54628TIP3 OH275490 3.600 2.368 8.680 -0.3871 -0.4141 -0.1633 +54628TIP3 H175491 3.604 2.325 8.595 -1.2247 -0.9771 0.0599 +54628TIP3 H275492 3.539 2.441 8.668 2.2066 1.7835 -0.9501 +54629TIP3 OH275493 7.034 11.036 17.077 0.7801 0.5676 -1.0037 +54629TIP3 H175494 6.980 11.111 17.054 1.4117 1.3332 -0.1085 +54629TIP3 H275495 7.021 10.974 17.006 -0.1730 1.3056 -1.4990 +54630TIP3 OH275496 6.231 7.694 9.775 0.1321 0.4180 -0.1347 +54630TIP3 H175497 6.278 7.755 9.831 1.5560 0.0349 -0.8546 +54630TIP3 H275498 6.287 7.616 9.773 -0.9160 -0.3416 -0.4173 +54631TIP3 OH275499 8.863 6.566 8.664 0.4994 -0.1708 0.1467 +54631TIP3 H175500 8.929 6.608 8.720 0.6109 -0.5835 0.3317 +54631TIP3 H275501 8.912 6.539 8.586 0.0544 1.7306 -0.8426 +54632TIP3 OH275502 4.560 10.792 21.370 0.4628 0.4396 -0.1615 +54632TIP3 H175503 4.492 10.788 21.437 1.1617 0.1141 0.5418 +54632TIP3 H275504 4.557 10.705 21.329 1.0376 0.1181 0.4651 +54633TIP3 OH275505 3.048 10.940 13.697 0.2114 -0.1403 0.3601 +54633TIP3 H175506 3.117 10.949 13.763 -0.4031 -2.1940 1.3438 +54633TIP3 H275507 3.035 11.029 13.664 1.9328 0.6065 1.5583 +54634TIP3 OH275508 7.475 0.827 21.158 -0.4015 0.2731 0.0670 +54634TIP3 H175509 7.526 0.752 21.128 -0.9961 0.4797 -1.5820 +54634TIP3 H275510 7.503 0.841 21.248 1.4262 -0.4693 -0.3400 +54635TIP3 OH275511 4.904 5.980 11.691 0.1859 -0.0889 -0.0888 +54635TIP3 H175512 4.832 5.947 11.637 1.1797 0.7537 -2.0377 +54635TIP3 H275513 4.874 6.067 11.718 1.2741 1.2430 -2.8075 +54636TIP3 OH275514 1.724 2.521 11.055 -0.3543 -0.6684 -0.5764 +54636TIP3 H175515 1.723 2.474 11.138 1.3767 -0.0575 -0.1707 +54636TIP3 H275516 1.669 2.469 10.997 -0.3781 -1.9133 0.5258 +54637TIP3 OH275517 10.422 7.505 10.936 0.5920 -0.1215 0.0528 +54637TIP3 H175518 10.502 7.455 10.954 0.4873 -0.5497 -0.5970 +54637TIP3 H275519 10.354 7.462 10.988 1.0164 1.0534 1.6368 +54638TIP3 OH275520 2.265 0.396 1.167 0.6980 0.0307 1.1100 +54638TIP3 H175521 2.282 0.486 1.194 -0.9305 1.0122 -0.8590 +54638TIP3 H275522 2.301 0.390 1.079 -0.2714 -0.8456 0.7506 +54639TIP3 OH275523 5.323 2.120 23.274 0.4329 -0.0166 -0.3976 +54639TIP3 H175524 5.330 2.025 23.268 -0.2995 -0.0876 -0.2414 +54639TIP3 H275525 5.247 2.142 23.221 -0.9253 0.2145 1.5163 +54640TIP3 OH275526 8.847 4.875 14.996 0.1563 -0.4187 -0.1338 +54640TIP3 H175527 8.813 4.789 14.972 0.2830 -0.1209 -1.4387 +54640TIP3 H275528 8.902 4.901 14.923 0.3478 0.6534 0.3683 +54641TIP3 OH275529 0.084 1.881 11.166 0.0751 0.7928 0.0061 +54641TIP3 H175530 -0.010 1.861 11.164 -0.0117 1.2245 -0.1973 +54641TIP3 H275531 0.098 1.939 11.092 0.5688 0.4604 -0.1670 +54642TIP3 OH275532 9.267 10.903 23.084 -0.6747 -0.4247 0.1156 +54642TIP3 H175533 9.205 10.831 23.074 -0.3065 -0.9731 1.5962 +54642TIP3 H275534 9.261 10.928 23.176 -1.6227 2.2224 -0.5804 +54643TIP3 OH275535 3.805 0.414 8.537 -0.4697 0.1323 -1.0747 +54643TIP3 H175536 3.741 0.355 8.496 -1.1477 0.4480 -0.4948 +54643TIP3 H275537 3.753 0.467 8.598 0.3647 0.3136 -0.4987 +54644TIP3 OH275538 8.959 8.766 10.999 0.1352 0.4455 -0.2084 +54644TIP3 H175539 8.969 8.731 10.910 0.0163 -0.0184 -0.0419 +54644TIP3 H275540 8.879 8.725 11.032 0.0594 0.7877 0.0326 +54645TIP3 OH275541 8.165 10.999 14.885 0.3507 -0.1654 -0.3765 +54645TIP3 H175542 8.109 10.924 14.863 0.6831 -0.5141 -0.0469 +54645TIP3 H275543 8.168 11.051 14.805 -1.8686 0.7908 0.0915 +54646TIP3 OH275544 0.169 1.705 8.248 -0.0829 0.5998 0.1766 +54646TIP3 H175545 0.195 1.652 8.323 -0.0755 0.0855 -0.1858 +54646TIP3 H275546 0.249 1.749 8.220 1.0090 -2.5551 -2.2212 +54647TIP3 OH275547 7.878 2.604 2.374 0.6131 -0.1894 -0.0115 +54647TIP3 H175548 7.811 2.570 2.315 0.9742 -1.2984 0.1922 +54647TIP3 H275549 7.901 2.689 2.338 -0.4998 -0.0390 -0.4056 +54648TIP3 OH275550 1.566 10.004 8.061 0.2426 0.1704 0.1777 +54648TIP3 H175551 1.517 9.923 8.078 0.5231 0.3499 2.0466 +54648TIP3 H275552 1.599 9.994 7.971 -2.2330 -0.4481 -0.7507 +54649TIP3 OH275553 3.528 0.364 14.533 -0.2520 0.0457 0.3318 +54649TIP3 H175554 3.616 0.357 14.496 0.4509 -0.3076 1.9604 +54649TIP3 H275555 3.518 0.285 14.586 -1.8005 -0.2053 -0.2969 +54650TIP3 OH275556 5.354 2.432 3.185 0.5240 -0.0361 -0.2013 +54650TIP3 H175557 5.328 2.374 3.113 0.7711 0.6868 -0.8923 +54650TIP3 H275558 5.278 2.434 3.242 -0.1154 0.2814 -1.0391 +54651TIP3 OH275559 5.508 7.008 19.919 0.2207 -0.1716 -1.0553 +54651TIP3 H175560 5.435 6.956 19.886 1.2085 -2.8338 0.6248 +54651TIP3 H275561 5.474 7.051 19.997 0.1048 -0.4177 -0.9695 +54652TIP3 OH275562 8.352 3.000 14.183 0.0637 -0.0376 -0.0702 +54652TIP3 H175563 8.405 3.013 14.105 0.9039 -1.8550 0.1470 +54652TIP3 H275564 8.287 2.935 14.157 -1.2415 1.1698 0.0583 +54653TIP3 OH275565 6.808 7.434 8.476 0.2812 -0.5429 -0.0820 +54653TIP3 H175566 6.898 7.450 8.504 0.4094 -3.9779 2.0782 +54653TIP3 H275567 6.759 7.423 8.558 -1.4532 -1.7362 -1.2026 +54654TIP3 OH275568 9.868 1.201 12.702 -0.3430 -0.3336 -0.7740 +54654TIP3 H175569 9.841 1.231 12.789 0.9834 0.5574 -0.6490 +54654TIP3 H275570 9.830 1.113 12.695 -0.3239 -0.5071 0.7788 +54655TIP3 OH275571 8.202 2.909 11.132 0.3631 -0.2481 -0.0491 +54655TIP3 H175572 8.125 2.860 11.101 -0.4910 0.5239 0.7604 +54655TIP3 H275573 8.224 2.867 11.216 -0.2230 0.5829 0.5295 +54656TIP3 OH275574 6.612 10.671 15.568 0.7535 0.5301 0.2509 +54656TIP3 H175575 6.657 10.730 15.507 -0.4530 1.4195 0.1827 +54656TIP3 H275576 6.658 10.682 15.651 0.7819 1.2851 0.1406 +54657TIP3 OH275577 7.378 5.302 22.487 -0.0285 -0.3192 -0.3183 +54657TIP3 H175578 7.436 5.375 22.510 -0.5598 0.3552 -1.0565 +54657TIP3 H275579 7.318 5.294 22.561 -0.6731 0.7402 -0.7049 +54658TIP3 OH275580 2.275 6.203 12.409 0.4635 0.1463 -0.4652 +54658TIP3 H175581 2.212 6.131 12.411 0.0102 0.5267 -1.0030 +54658TIP3 H275582 2.248 6.258 12.335 2.0461 -0.2598 -1.4119 +54659TIP3 OH275583 3.807 4.021 20.992 0.0276 0.2283 -0.0056 +54659TIP3 H175584 3.726 3.974 21.013 -0.5474 1.0759 -0.2493 +54659TIP3 H275585 3.803 4.034 20.897 -0.2396 1.4578 0.1503 +54660TIP3 OH275586 6.223 9.235 11.143 0.1841 0.1765 -0.4635 +54660TIP3 H175587 6.208 9.194 11.228 1.6031 0.4886 -0.0404 +54660TIP3 H275588 6.137 9.269 11.117 -0.5828 -1.2601 0.1105 +54661TIP3 OH275589 0.394 5.658 20.235 -0.3295 0.0847 0.8174 +54661TIP3 H175590 0.418 5.725 20.299 0.3263 0.0301 0.6253 +54661TIP3 H275591 0.394 5.704 20.151 -1.3588 0.1998 0.8590 +54662TIP3 OH275592 0.791 7.780 11.843 0.7180 0.0380 0.0956 +54662TIP3 H175593 0.846 7.759 11.919 0.2301 0.0606 0.4531 +54662TIP3 H275594 0.713 7.727 11.854 0.4409 0.3887 -0.1576 +54663TIP3 OH275595 4.908 7.551 14.375 -0.5653 0.0382 -0.2188 +54663TIP3 H175596 4.941 7.461 14.370 -0.0380 0.1571 0.7278 +54663TIP3 H275597 4.974 7.603 14.330 -0.3596 0.0659 0.1115 +54664TIP3 OH275598 7.199 1.104 7.310 -0.2517 0.3123 0.2520 +54664TIP3 H175599 7.268 1.049 7.275 0.5083 1.2874 0.1563 +54664TIP3 H275600 7.127 1.044 7.331 0.0147 -0.5229 -1.1464 +54665TIP3 OH275601 2.917 7.812 3.159 -0.1887 -0.2200 -0.1782 +54665TIP3 H175602 2.886 7.731 3.200 1.9264 -0.5650 0.8362 +54665TIP3 H275603 2.880 7.882 3.214 -0.2491 -0.5662 0.2300 +54666TIP3 OH275604 10.768 4.130 14.797 -0.4429 -0.2521 0.3191 +54666TIP3 H175605 10.678 4.131 14.830 -0.1717 -1.3048 1.1360 +54666TIP3 H275606 10.784 4.039 14.774 0.4689 -0.0980 0.3216 +54667TIP3 OH275607 10.927 3.728 3.192 -0.2211 0.2588 0.9382 +54667TIP3 H175608 10.837 3.752 3.214 0.2343 1.0546 2.0320 +54667TIP3 H275609 10.954 3.669 3.262 0.0531 -0.1194 0.5180 +54668TIP3 OH275610 2.801 11.488 9.816 0.3005 0.4216 0.0047 +54668TIP3 H175611 2.729 11.470 9.877 -0.6799 2.0736 -0.6080 +54668TIP3 H275612 2.820 11.402 9.776 -0.8144 -0.1851 0.7276 +54669TIP3 OH275613 5.184 5.379 23.555 -0.1144 -0.4097 0.0089 +54669TIP3 H175614 5.223 5.444 23.614 -2.7577 3.5053 -2.1058 +54669TIP3 H275615 5.232 5.391 23.473 -0.2655 -1.6373 -0.2658 +54670TIP3 OH275616 7.543 10.773 14.293 -0.0761 -0.4590 0.0908 +54670TIP3 H175617 7.560 10.831 14.219 -0.6172 -1.0867 -0.5434 +54670TIP3 H275618 7.562 10.826 14.370 0.6595 0.1561 -0.4950 +54671TIP3 OH275619 1.757 3.454 7.790 0.0152 -0.3219 -0.2666 +54671TIP3 H175620 1.765 3.479 7.882 2.1561 0.9134 -0.7267 +54671TIP3 H275621 1.773 3.535 7.741 -0.5832 -1.0560 -1.7515 +54672TIP3 OH275622 9.098 6.145 11.722 -0.2106 -0.1678 0.2940 +54672TIP3 H175623 9.110 6.211 11.790 -1.6962 -1.4590 1.9068 +54672TIP3 H275624 9.082 6.064 11.770 -0.7590 -1.2372 -1.6000 +54673TIP3 OH275625 5.998 8.882 13.487 0.3448 -0.0083 0.0665 +54673TIP3 H175626 6.049 8.948 13.440 0.5940 0.5970 1.1359 +54673TIP3 H275627 5.991 8.917 13.576 -1.7288 -0.1924 0.0266 +54674TIP3 OH275628 3.710 6.015 10.273 0.1057 0.4613 -0.0725 +54674TIP3 H175629 3.683 5.972 10.354 0.6509 1.3119 0.5732 +54674TIP3 H275630 3.718 6.107 10.296 -1.1559 0.9490 -1.4705 +54675TIP3 OH275631 0.541 1.635 9.466 -0.1283 -0.2126 0.2440 +54675TIP3 H175632 0.633 1.640 9.438 0.1383 -0.1802 1.0746 +54675TIP3 H275633 0.543 1.665 9.557 -0.8166 -1.1416 0.5760 +54676TIP3 OH275634 2.864 10.627 12.397 0.2692 -0.3336 -0.1131 +54676TIP3 H175635 2.831 10.700 12.345 -0.0461 0.1957 0.8068 +54676TIP3 H275636 2.858 10.551 12.339 0.9350 0.4216 -1.1958 +54677TIP3 OH275637 1.715 1.718 7.830 0.3218 0.4384 0.2469 +54677TIP3 H175638 1.676 1.690 7.747 0.9882 0.0332 0.0583 +54677TIP3 H275639 1.706 1.813 7.830 1.1993 0.5376 -0.7509 +54678TIP3 OH275640 6.356 8.899 18.982 0.1564 -0.0365 0.2857 +54678TIP3 H175641 6.382 8.991 18.983 -1.3329 0.4781 2.9720 +54678TIP3 H275642 6.386 8.865 19.065 0.2603 -1.8900 -0.4725 +54679TIP3 OH275643 1.240 9.786 15.635 -0.3246 0.0834 0.5705 +54679TIP3 H175644 1.239 9.881 15.622 0.8572 -0.0367 -0.5944 +54679TIP3 H275645 1.167 9.754 15.582 0.3794 0.2033 -0.5055 +54680TIP3 OH275646 1.316 2.917 10.422 -0.1991 0.2911 -0.4214 +54680TIP3 H175647 1.372 2.952 10.491 -1.2373 1.9295 -0.3597 +54680TIP3 H275648 1.318 2.984 10.353 -0.9613 -0.2727 -1.0168 +54681TIP3 OH275649 11.287 2.180 11.962 -0.3003 0.0678 0.0602 +54681TIP3 H175650 11.273 2.207 11.871 -1.2974 0.1456 0.2310 +54681TIP3 H275651 11.200 2.178 12.001 0.1731 0.7316 1.2133 +54682TIP3 OH275652 6.830 11.466 12.732 0.0274 -0.1959 0.2057 +54682TIP3 H175653 6.823 11.515 12.650 0.5142 0.6162 0.6370 +54682TIP3 H275654 6.831 11.533 12.800 -0.2343 -0.8548 0.8754 +54683TIP3 OH275655 2.242 8.600 0.581 -0.3409 0.1593 -0.0714 +54683TIP3 H175656 2.284 8.533 0.635 -1.5661 0.5222 1.4024 +54683TIP3 H275657 2.170 8.554 0.537 0.3170 -0.0103 -1.0106 +54684TIP3 OH275658 2.107 10.031 2.266 -0.0768 0.6407 0.2897 +54684TIP3 H175659 2.033 10.066 2.315 -0.7171 -0.1695 -0.0703 +54684TIP3 H275660 2.117 9.941 2.297 1.4127 1.0389 1.0612 +54685TIP3 OH275661 3.069 10.367 12.121 -0.4168 0.1477 -0.4640 +54685TIP3 H175662 3.113 10.344 12.039 0.9996 0.3114 0.2096 +54685TIP3 H275663 3.028 10.452 12.103 -1.1255 -0.3698 -1.3449 +54686TIP3 OH275664 9.896 2.800 11.309 -0.7437 0.2269 -0.1741 +54686TIP3 H175665 9.962 2.772 11.245 0.0912 -3.1637 1.9268 +54686TIP3 H275666 9.933 2.880 11.347 0.9095 -0.1868 -0.8201 +54687TIP3 OH275667 9.157 10.454 8.167 0.2395 -0.1198 -0.0391 +54687TIP3 H175668 9.110 10.388 8.219 -0.2150 -1.9921 -2.6189 +54687TIP3 H275669 9.089 10.504 8.124 0.5697 -0.5937 -1.1456 +54688TIP3 OH275670 3.594 1.419 11.608 -0.4187 -0.0292 -0.1457 +54688TIP3 H175671 3.527 1.440 11.543 -0.8722 -0.4223 0.1812 +54688TIP3 H275672 3.621 1.330 11.587 -0.2315 0.0118 -0.0800 +54689TIP3 OH275673 9.553 10.869 15.171 -0.2505 0.1225 0.1156 +54689TIP3 H175674 9.648 10.857 15.177 -0.2073 -1.0377 -1.8326 +54689TIP3 H275675 9.540 10.910 15.085 -1.5157 0.2050 0.3256 +54690TIP3 OH275676 5.068 1.913 10.505 -0.1148 -0.4478 0.0381 +54690TIP3 H175677 5.103 2.000 10.486 0.7860 -0.6189 0.8041 +54690TIP3 H275678 5.117 1.854 10.448 -1.4769 -0.3722 -1.2724 +54691TIP3 OH275679 4.120 11.469 11.151 -0.0622 0.3609 0.1903 +54691TIP3 H175680 4.069 11.502 11.225 -0.4167 0.6853 -0.1899 +54691TIP3 H275681 4.198 11.524 11.149 1.2293 -1.3102 1.8952 +54692TIP3 OH275682 2.164 2.850 15.201 -0.0706 0.2375 -0.1729 +54692TIP3 H175683 2.192 2.827 15.289 1.4084 0.4784 -0.5550 +54692TIP3 H275684 2.149 2.944 15.205 -0.3569 0.1885 -0.0887 +54693TIP3 OH275685 7.080 8.127 9.421 0.2724 0.2360 -0.3204 +54693TIP3 H175686 7.019 8.056 9.399 0.3101 0.3412 -0.7658 +54693TIP3 H275687 7.105 8.109 9.511 -0.3040 0.1057 -0.1806 +54694TIP3 OH275688 6.473 0.069 22.263 0.0446 0.5290 -0.4497 +54694TIP3 H175689 6.390 0.027 22.289 0.8242 -0.7012 0.1557 +54694TIP3 H275690 6.486 0.041 22.173 1.0431 -1.4446 0.2411 +54695TIP3 OH275691 7.194 11.493 0.804 0.1097 -0.2863 -0.0896 +54695TIP3 H175692 7.260 11.424 0.806 0.3572 -0.0851 -0.8714 +54695TIP3 H275693 7.224 11.553 0.735 0.5106 1.2365 1.3437 +54696TIP3 OH275694 5.357 1.084 14.784 -0.2478 0.2136 0.5586 +54696TIP3 H175695 5.328 1.036 14.861 -0.5056 -0.0780 0.2864 +54696TIP3 H275696 5.293 1.155 14.775 0.3196 0.8118 1.1490 +54697TIP3 OH275697 7.428 7.717 15.994 -0.1476 0.7782 0.3618 +54697TIP3 H175698 7.487 7.788 16.021 -0.3583 1.3143 -0.5165 +54697TIP3 H275699 7.484 7.640 15.989 -0.0995 0.6385 2.2655 +54698TIP3 OH275700 0.156 1.488 10.390 -0.2795 0.1978 -0.9954 +54698TIP3 H175701 0.177 1.557 10.327 -0.1577 1.2882 0.2167 +54698TIP3 H275702 0.241 1.448 10.410 -0.2407 0.2519 -1.0507 +54699TIP3 OH275703 9.852 11.000 13.066 -0.1226 0.6752 -0.5495 +54699TIP3 H175704 9.880 11.067 13.004 -0.7250 1.3160 -0.1349 +54699TIP3 H275705 9.880 11.032 13.151 -0.0594 0.2053 -0.3885 +54700TIP3 OH275706 7.395 10.342 4.003 0.0464 -0.5558 -0.4805 +54700TIP3 H175707 7.363 10.286 4.074 0.9645 -1.5966 -0.8626 +54700TIP3 H275708 7.348 10.425 4.015 -1.5533 -1.4803 -0.0698 +54701TIP3 OH275709 6.401 1.079 12.181 -0.1064 -0.8560 0.2407 +54701TIP3 H175710 6.474 1.079 12.243 -1.1700 -1.9799 1.5826 +54701TIP3 H275711 6.386 1.171 12.162 1.7735 -0.6080 -0.2540 +54702TIP3 OH275712 8.904 2.198 8.249 0.1231 0.6059 0.1252 +54702TIP3 H175713 8.946 2.158 8.173 0.9904 -1.0608 1.4033 +54702TIP3 H275714 8.931 2.290 8.245 1.2026 0.2733 -0.8880 +54703TIP3 OH275715 6.516 6.845 14.517 0.5551 -0.3297 -0.4455 +54703TIP3 H175716 6.420 6.852 14.512 0.4808 -0.3792 0.5584 +54703TIP3 H275717 6.534 6.752 14.504 0.6251 -0.0705 -2.4249 +54704TIP3 OH275718 10.819 7.350 9.865 0.0804 -0.0823 -0.4064 +54704TIP3 H175719 10.732 7.391 9.871 0.0445 -0.2741 0.6157 +54704TIP3 H275720 10.878 7.415 9.903 0.2201 -0.4153 -0.0546 +54705TIP3 OH275721 6.785 8.166 13.164 0.1185 -0.2719 0.2426 +54705TIP3 H175722 6.705 8.178 13.114 -0.8631 -1.1526 1.5391 +54705TIP3 H275723 6.824 8.086 13.127 0.4674 0.2045 -0.4433 +54706TIP3 OH275724 4.479 8.785 14.906 -0.3346 -0.0716 -0.1686 +54706TIP3 H175725 4.542 8.712 14.898 0.3619 0.5591 -0.6235 +54706TIP3 H275726 4.482 8.809 14.998 2.3718 1.8657 -0.6368 +54707TIP3 OH275727 5.746 2.139 17.413 0.4652 0.2606 -0.0378 +54707TIP3 H175728 5.787 2.195 17.347 1.3027 -1.8609 -1.4213 +54707TIP3 H275729 5.775 2.175 17.496 2.8916 0.5410 -0.9180 +54708TIP3 OH275730 9.278 11.439 11.001 0.6557 -0.3321 0.0385 +54708TIP3 H175731 9.295 11.381 10.926 1.1018 -0.1722 0.0100 +54708TIP3 H275732 9.191 11.474 10.985 0.6499 -0.4879 -0.2820 +54709TIP3 OH275733 4.673 0.916 10.483 -0.1600 -0.5965 0.4141 +54709TIP3 H175734 4.640 0.869 10.560 0.2934 0.7445 1.4624 +54709TIP3 H275735 4.769 0.906 10.489 -0.1631 -1.5909 -0.7318 +54710TIP3 OH275736 7.283 7.876 22.874 0.2407 -0.4406 -0.2264 +54710TIP3 H175737 7.238 7.954 22.905 0.9543 -0.2867 0.4745 +54710TIP3 H275738 7.283 7.817 22.948 0.6080 -0.6894 -0.4176 +54711TIP3 OH275739 4.676 9.849 8.633 -0.3014 0.2374 -0.4235 +54711TIP3 H175740 4.760 9.866 8.591 0.6697 1.6511 1.8532 +54711TIP3 H275741 4.678 9.905 8.711 -2.1358 -1.8625 1.2373 +54712TIP3 OH275742 2.761 9.623 11.500 -0.2138 0.1270 -0.0338 +54712TIP3 H175743 2.667 9.624 11.483 0.0591 1.3409 -1.6634 +54712TIP3 H275744 2.779 9.710 11.537 0.4368 0.4012 -0.9511 +54713TIP3 OH275745 5.689 7.138 13.835 -0.3584 0.1407 -0.2773 +54713TIP3 H175746 5.782 7.141 13.860 -0.5261 -0.7998 0.5624 +54713TIP3 H275747 5.653 7.221 13.866 0.1639 0.4220 -0.4205 +54714TIP3 OH275748 6.641 1.237 11.092 -0.3548 -0.5277 0.4156 +54714TIP3 H175749 6.677 1.253 11.006 -0.0280 -0.6062 0.5354 +54714TIP3 H275750 6.595 1.318 11.115 -1.2863 -0.8497 -0.2413 +54715TIP3 OH275751 2.489 5.422 8.911 0.1296 -0.0662 0.1175 +54715TIP3 H175752 2.583 5.441 8.916 -0.1280 1.3949 -0.2593 +54715TIP3 H275753 2.462 5.454 8.825 -0.7447 -0.3753 0.2639 +54716TIP3 OH275754 2.640 4.054 11.710 -0.3093 -0.0692 -0.5057 +54716TIP3 H175755 2.693 3.985 11.750 -0.8033 0.0340 0.3537 +54716TIP3 H275756 2.667 4.055 11.618 -1.5419 -2.6538 -0.9974 +54717TIP3 OH275757 7.090 3.241 15.282 0.0963 0.2148 -0.1293 +54717TIP3 H175758 7.123 3.195 15.205 -0.5920 2.3115 -1.7938 +54717TIP3 H275759 7.088 3.175 15.351 2.6882 -1.2667 -1.3224 +54718TIP3 OH275760 8.323 8.177 12.466 -0.1464 0.0226 -0.4551 +54718TIP3 H175761 8.249 8.135 12.422 0.5836 0.3993 -2.0880 +54718TIP3 H275762 8.304 8.164 12.560 -1.2747 -1.6107 -0.8475 +54719TIP3 OH275763 8.847 0.239 16.004 -1.0187 0.2873 -0.0715 +54719TIP3 H175764 8.815 0.322 15.968 -0.8455 -0.5027 -2.1909 +54719TIP3 H275765 8.767 0.191 16.027 -1.1890 0.3343 -0.5511 +54720TIP3 OH275766 5.195 2.856 8.472 1.2782 -0.2748 -0.1497 +54720TIP3 H175767 5.137 2.910 8.526 0.2460 -1.3433 -0.1476 +54720TIP3 H275768 5.234 2.794 8.533 1.2602 -0.5219 -0.3891 +54721TIP3 OH275769 1.420 11.006 15.243 1.0241 0.4620 0.2806 +54721TIP3 H175770 1.472 11.086 15.239 1.1517 0.3379 -1.8400 +54721TIP3 H275771 1.331 11.035 15.263 1.2665 1.0181 0.5680 +54722TIP3 OH275772 5.258 6.798 12.127 0.2914 -0.2196 0.1590 +54722TIP3 H175773 5.218 6.791 12.214 1.0761 0.9248 0.6401 +54722TIP3 H275774 5.295 6.711 12.111 0.1488 -0.4374 0.9802 +54723TIP3 OH275775 0.600 8.002 14.227 -0.0797 0.0363 -0.2260 +54723TIP3 H175776 0.644 8.087 14.223 1.0539 -0.5559 -0.8331 +54723TIP3 H275777 0.626 7.957 14.147 0.0993 -1.2376 0.5201 +54724TIP3 OH275778 8.804 3.020 14.308 -0.5655 -0.1385 -0.1628 +54724TIP3 H175779 8.732 2.971 14.269 -0.3075 -1.9463 1.4781 +54724TIP3 H275780 8.883 2.976 14.277 -0.1843 1.0888 -0.9953 +54725TIP3 OH275781 8.796 9.724 10.344 -0.4015 -0.0204 0.3911 +54725TIP3 H175782 8.852 9.799 10.365 -0.6123 -0.0032 0.8948 +54725TIP3 H275783 8.785 9.728 10.249 -1.4284 1.3034 0.5492 +54726TIP3 OH275784 7.251 0.216 13.730 0.3512 0.4722 -0.5042 +54726TIP3 H175785 7.183 0.218 13.662 0.8109 -1.1894 -1.0601 +54726TIP3 H275786 7.278 0.307 13.739 -1.7655 1.1470 -0.4308 +54727TIP3 OH275787 6.296 10.642 8.133 0.5859 0.2387 -0.0189 +54727TIP3 H175788 6.294 10.609 8.043 -0.7023 0.4123 -0.0624 +54727TIP3 H275789 6.219 10.698 8.140 0.6252 0.1628 1.2199 +54728TIP3 OH275790 6.657 7.286 13.159 0.3026 -0.6570 -0.0120 +54728TIP3 H175791 6.712 7.286 13.080 -0.2359 -1.2331 -0.3986 +54728TIP3 H275792 6.658 7.195 13.189 1.0424 -0.3112 1.0409 +54729TIP3 OH275793 4.390 2.154 14.836 0.8524 0.5463 -0.5779 +54729TIP3 H175794 4.436 2.110 14.765 -0.7484 0.9273 -1.9278 +54729TIP3 H275795 4.307 2.183 14.797 0.4064 1.8012 1.1440 +54730TIP3 OH275796 0.456 7.957 15.118 0.1653 -0.3485 -0.0547 +54730TIP3 H175797 0.532 8.011 15.141 -0.5637 0.1122 1.3640 +54730TIP3 H275798 0.493 7.883 15.070 1.4314 0.2247 -0.0085 +54731TIP3 OH275799 2.709 3.352 0.415 0.6404 -0.1828 0.0198 +54731TIP3 H175800 2.672 3.434 0.382 1.3047 -0.3638 -1.2165 +54731TIP3 H275801 2.800 3.353 0.386 1.2913 -0.3575 1.8961 +54732TIP3 OH275802 7.206 3.797 12.431 0.1562 0.5373 -0.5589 +54732TIP3 H175803 7.276 3.812 12.368 -0.0379 -0.4554 -1.0442 +54732TIP3 H275804 7.235 3.722 12.482 0.7046 1.8664 1.1606 +54733TIP3 OH275805 1.800 8.256 7.905 0.2710 -0.1794 -0.4908 +54733TIP3 H175806 1.866 8.238 7.838 -0.5684 -1.3370 -1.0413 +54733TIP3 H275807 1.790 8.173 7.952 1.3384 0.7731 1.5771 +54734TIP3 OH275808 5.240 5.054 9.856 -0.6801 0.5213 0.1568 +54734TIP3 H175809 5.253 5.086 9.945 -1.9229 -1.6170 1.1840 +54734TIP3 H275810 5.312 4.992 9.843 0.3698 1.8920 -0.9522 +54735TIP3 OH275811 10.688 6.102 15.142 0.0878 0.3043 0.7946 +54735TIP3 H175812 10.655 6.052 15.217 0.1935 1.4257 1.6173 +54735TIP3 H275813 10.617 6.164 15.121 0.8744 1.4169 1.3307 +54736TIP3 OH275814 10.566 7.667 20.923 0.3337 0.6912 0.1079 +54736TIP3 H175815 10.602 7.643 21.008 -0.7829 0.6563 0.5956 +54736TIP3 H275816 10.520 7.588 20.894 -1.3770 1.4399 0.6376 +54737TIP3 OH275817 0.073 4.375 13.990 -0.4034 0.0643 0.0971 +54737TIP3 H175818 0.156 4.334 13.964 -1.1830 -0.8079 -1.1499 +54737TIP3 H275819 0.066 4.451 13.933 -0.9103 -0.4126 -0.4869 +54738TIP3 OH275820 2.325 4.768 22.285 0.4622 -0.3774 -0.6803 +54738TIP3 H175821 2.288 4.716 22.214 -0.5904 1.1056 -1.2710 +54738TIP3 H275822 2.307 4.859 22.260 0.4187 0.2008 1.2839 +54739TIP3 OH275823 11.189 11.645 12.387 0.2624 0.1565 0.3462 +54739TIP3 H175824 11.259 11.625 12.325 0.6556 0.2062 0.7734 +54739TIP3 H275825 11.229 11.703 12.451 -0.7970 2.1758 -0.7276 +54740TIP3 OH275826 1.600 11.265 8.473 0.3669 0.0339 -0.0940 +54740TIP3 H175827 1.654 11.225 8.404 0.0238 2.1770 -1.7000 +54740TIP3 H275828 1.656 11.265 8.551 2.1901 0.8634 -1.3342 +54741TIP3 OH275829 3.156 5.845 13.770 0.6688 0.4023 -0.1965 +54741TIP3 H175830 3.075 5.838 13.820 0.8179 1.7905 0.2732 +54741TIP3 H275831 3.127 5.871 13.682 0.5089 -0.6815 -0.4811 +54742TIP3 OH275832 9.585 11.601 2.105 -0.2521 -0.5113 -0.5858 +54742TIP3 H175833 9.518 11.661 2.138 1.4255 1.4063 -0.4509 +54742TIP3 H275834 9.600 11.539 2.176 -1.6411 -0.7867 -0.5110 +54743TIP3 OH275835 3.971 2.814 8.737 0.2909 0.1204 -0.0502 +54743TIP3 H175836 4.008 2.727 8.748 1.4456 0.5187 -0.6317 +54743TIP3 H275837 3.879 2.804 8.758 0.2613 -1.3813 -0.8086 +54744TIP3 OH275838 10.831 3.458 12.998 0.2266 0.0414 -0.1376 +54744TIP3 H175839 10.785 3.376 13.017 -0.1872 -0.0323 -1.3708 +54744TIP3 H275840 10.876 3.442 12.916 0.4512 0.9340 -0.1974 +54745TIP3 OH275841 1.384 4.084 9.675 0.3550 0.2218 0.5695 +54745TIP3 H175842 1.438 4.030 9.734 2.4013 0.0843 -1.2858 +54745TIP3 H275843 1.311 4.114 9.729 1.9507 -0.1459 3.0836 +54746TIP3 OH275844 8.670 4.730 15.626 -0.4479 -0.0861 -0.5748 +54746TIP3 H175845 8.655 4.714 15.719 1.7241 -1.7769 -0.4175 +54746TIP3 H275846 8.597 4.688 15.582 -1.0047 -0.0996 0.3419 +54747TIP3 OH275847 7.286 6.495 13.834 0.4555 0.0992 0.0234 +54747TIP3 H175848 7.279 6.552 13.758 1.9967 0.5799 0.2160 +54747TIP3 H275849 7.369 6.519 13.875 -0.1406 -0.4408 1.6271 +54748TIP3 OH275850 6.976 1.426 8.530 -0.0903 0.1973 -0.2432 +54748TIP3 H175851 6.994 1.454 8.440 -0.6815 -1.9507 -1.0806 +54748TIP3 H275852 6.888 1.459 8.548 -0.1712 0.1997 -0.6450 +54749TIP3 OH275853 7.732 8.292 10.934 0.3608 -0.5815 -0.0593 +54749TIP3 H175854 7.645 8.254 10.949 -0.1852 0.6477 -0.0509 +54749TIP3 H275855 7.760 8.253 10.851 -0.4610 -0.5136 -0.3773 +54750TIP3 OH275856 2.003 8.795 12.784 0.6042 -0.1936 -0.5203 +54750TIP3 H175857 2.008 8.797 12.689 -0.4253 0.3980 -0.5742 +54750TIP3 H275858 1.943 8.866 12.807 -0.3859 -1.3111 0.4703 +54751TIP3 OH275859 9.937 8.874 8.967 0.1998 0.1217 -0.1264 +54751TIP3 H175860 9.967 8.802 9.022 0.6204 0.8031 0.5591 +54751TIP3 H275861 9.845 8.854 8.948 0.2016 -0.3840 0.3892 +54752TIP3 OH275862 7.609 11.472 11.997 0.0916 0.1672 -0.3766 +54752TIP3 H175863 7.691 11.470 12.046 0.4605 -1.3415 -0.9997 +54752TIP3 H275864 7.635 11.492 11.908 -0.4059 1.2440 -0.2961 +54753TIP3 OH275865 0.714 6.981 7.586 0.2046 0.0445 -0.1067 +54753TIP3 H175866 0.686 6.890 7.572 0.5329 -0.4563 2.0090 +54753TIP3 H275867 0.806 6.974 7.612 -0.1457 0.8084 1.4572 +54754TIP3 OH275868 1.971 7.353 12.730 0.6329 -0.0460 0.2259 +54754TIP3 H175869 1.975 7.334 12.636 0.7258 -0.2209 0.2642 +54754TIP3 H275870 1.924 7.437 12.735 -0.1811 -0.4808 0.0796 +54755TIP3 OH275871 10.780 1.504 9.327 -0.1853 0.1439 0.1670 +54755TIP3 H175872 10.813 1.593 9.330 -0.2233 0.1445 0.7303 +54755TIP3 H275873 10.853 1.452 9.294 0.0611 0.2837 0.4898 +54756TIP3 OH275874 6.334 4.941 15.978 -0.5229 0.0850 0.1285 +54756TIP3 H175875 6.411 4.932 15.923 -1.2846 -1.3234 -0.7574 +54756TIP3 H275876 6.296 5.025 15.952 -0.3242 -0.0973 -0.7761 +54757TIP3 OH275877 5.097 9.606 11.325 0.2446 0.0032 0.9133 +54757TIP3 H175878 5.104 9.654 11.408 -0.4242 0.7424 0.5567 +54757TIP3 H275879 5.007 9.572 11.326 0.2784 -0.0906 0.5444 +54758TIP3 OH275880 1.848 2.224 11.106 -0.5079 0.7735 -0.6978 +54758TIP3 H175881 1.886 2.264 11.184 -2.0140 3.5559 -1.2333 +54758TIP3 H275882 1.908 2.153 11.083 0.6237 0.6463 2.2484 +54759TIP3 OH275883 5.199 0.139 15.611 0.0932 -0.0363 -0.2734 +54759TIP3 H175884 5.122 0.189 15.583 -0.5264 -0.4797 0.6063 +54759TIP3 H275885 5.249 0.200 15.665 0.2232 0.1714 -0.6285 +54760TIP3 OH275886 4.757 4.385 11.033 -0.1059 0.1176 -0.6469 +54760TIP3 H175887 4.759 4.290 11.024 1.4107 0.0534 0.0614 +54760TIP3 H275888 4.682 4.402 11.090 -0.6637 -0.5930 -1.1380 +54761TIP3 OH275889 4.661 7.123 13.995 -0.9153 -0.3857 0.1835 +54761TIP3 H175890 4.607 7.127 13.916 0.4870 1.3867 -0.7404 +54761TIP3 H275891 4.719 7.049 13.981 0.6457 1.0238 -1.4332 +54762TIP3 OH275892 9.632 8.271 12.770 -0.3376 -0.3072 -0.3449 +54762TIP3 H175893 9.546 8.280 12.728 -0.4287 0.3370 -0.0338 +54762TIP3 H275894 9.620 8.200 12.833 -0.6422 -0.2069 -0.2904 +54763TIP3 OH275895 2.092 10.569 8.252 0.1993 0.2703 0.2981 +54763TIP3 H175896 2.159 10.610 8.306 0.0189 0.0573 0.6921 +54763TIP3 H275897 2.139 10.505 8.199 0.3531 0.3481 0.3398 +54764TIP3 OH275898 10.760 9.476 15.306 0.2846 -0.0917 0.3764 +54764TIP3 H175899 10.778 9.382 15.302 -2.4811 -0.6781 -0.6293 +54764TIP3 H275900 10.715 9.488 15.390 0.2947 0.2599 0.3329 +54765TIP3 OH275901 0.572 11.135 10.808 -0.4754 -0.3310 -0.3380 +54765TIP3 H175902 0.513 11.150 10.882 -0.7011 -1.7721 -0.1882 +54765TIP3 H275903 0.518 11.091 10.743 -0.5828 1.9275 -1.8908 +54766TIP3 OH275904 4.295 2.893 10.398 0.0009 -0.0620 -0.6164 +54766TIP3 H175905 4.387 2.917 10.389 -0.0890 0.3953 -0.3565 +54766TIP3 H275906 4.295 2.797 10.400 0.5473 -0.0465 0.2055 +54767TIP3 OH275907 7.301 5.085 12.236 -0.6367 -0.4783 0.3720 +54767TIP3 H175908 7.272 5.173 12.210 0.1072 -0.4307 -0.3426 +54767TIP3 H275909 7.334 5.095 12.325 -1.3160 -0.2091 0.6002 +54768TIP3 OH275910 0.053 0.459 10.936 0.2982 0.1784 -0.4272 +54768TIP3 H175911 0.021 0.549 10.933 1.2883 0.5963 0.6936 +54768TIP3 H275912 0.113 0.453 10.861 1.1080 0.8218 0.1491 +54769TIP3 OH275913 7.772 7.245 15.296 0.0557 0.4090 0.5351 +54769TIP3 H175914 7.847 7.279 15.247 -0.4213 1.2099 0.3464 +54769TIP3 H275915 7.711 7.216 15.228 0.2236 -0.3359 0.6898 +54770TIP3 OH275916 4.720 10.063 15.290 -0.1552 -0.7819 0.3810 +54770TIP3 H175917 4.640 10.105 15.323 0.3145 -1.2726 2.2900 +54770TIP3 H275918 4.689 9.995 15.231 -1.2628 -1.8178 2.0786 +54771TIP3 OH275919 4.681 8.470 10.088 0.0878 0.3830 0.3144 +54771TIP3 H175920 4.720 8.556 10.106 -0.7601 0.9108 -0.3286 +54771TIP3 H275921 4.705 8.417 10.165 -1.3827 1.8650 1.8768 +54772TIP3 OH275922 3.323 1.325 14.354 -0.3898 -0.0763 -0.3981 +54772TIP3 H175923 3.398 1.290 14.306 -0.3638 0.6138 -0.8759 +54772TIP3 H275924 3.335 1.420 14.353 -1.0863 0.0236 -0.1759 +54773TIP3 OH275925 3.814 0.310 13.549 0.1343 -1.1512 -0.1348 +54773TIP3 H175926 3.904 0.334 13.569 -0.6233 -0.2044 2.6104 +54773TIP3 H275927 3.821 0.244 13.480 2.9418 -1.5853 0.4518 +54774TIP3 OH275928 2.398 10.452 14.612 -0.5564 -0.0304 0.2214 +54774TIP3 H175929 2.472 10.393 14.630 -2.5696 -3.2813 -1.2743 +54774TIP3 H275930 2.434 10.516 14.551 0.9916 -1.7264 -0.7701 +54775TIP3 OH275931 2.822 6.360 21.564 -0.0110 -0.1009 0.1180 +54775TIP3 H175932 2.915 6.342 21.575 0.3119 1.2770 -0.2145 +54775TIP3 H275933 2.792 6.386 21.651 -0.5620 -2.3785 0.6860 +54776TIP3 OH275934 8.690 8.202 14.056 -0.6104 -0.2207 0.2392 +54776TIP3 H175935 8.727 8.114 14.060 0.8949 0.3600 -0.1952 +54776TIP3 H275936 8.714 8.242 14.139 2.9378 1.3000 -1.2972 +54777TIP3 OH275937 11.149 9.438 8.801 0.7506 -0.0980 0.0530 +54777TIP3 H175938 11.113 9.350 8.785 1.0572 0.0060 -1.3261 +54777TIP3 H275939 11.169 9.439 8.894 -3.5029 0.0765 1.1806 +54778TIP3 OH275940 5.268 7.575 14.046 -0.0779 -0.1472 0.4598 +54778TIP3 H175941 5.361 7.593 14.036 -0.4811 1.1757 -1.4997 +54778TIP3 H275942 5.239 7.633 14.116 0.6781 -1.2236 1.7329 +54779TIP3 OH275943 11.502 7.916 8.584 -0.0862 -0.6574 -0.3403 +54779TIP3 H175944 11.569 7.984 8.594 0.6828 -1.4619 0.1150 +54779TIP3 H275945 11.520 7.854 8.655 0.2375 -2.1655 -1.6966 +54780TIP3 OH275946 9.728 4.848 9.117 0.6673 -0.4649 -0.2505 +54780TIP3 H175947 9.639 4.860 9.082 0.3735 0.5351 0.7633 +54780TIP3 H275948 9.781 4.912 9.070 0.6416 -0.3886 -0.1781 +54781TIP3 OH275949 2.859 5.324 10.840 -0.0755 -0.4618 -0.1230 +54781TIP3 H175950 2.878 5.343 10.748 -0.1429 1.9923 0.3061 +54781TIP3 H275951 2.765 5.340 10.849 0.2663 1.2348 0.7576 +54782TIP3 OH275952 9.627 11.714 11.262 -0.1300 -0.0141 -0.1843 +54782TIP3 H175953 9.645 11.686 11.172 1.1101 -0.5307 0.2080 +54782TIP3 H275954 9.628 11.633 11.313 -0.1504 0.3454 0.3961 +54783TIP3 OH275955 5.566 8.612 11.161 0.8561 0.7576 -0.0384 +54783TIP3 H175956 5.471 8.613 11.159 0.8369 -0.3516 -1.8800 +54783TIP3 H275957 5.591 8.560 11.085 2.9372 0.8982 0.4917 +54784TIP3 OH275958 4.232 11.067 22.341 0.0803 0.0419 -0.0113 +54784TIP3 H175959 4.206 10.995 22.400 2.3243 -0.9151 -0.0796 +54784TIP3 H275960 4.167 11.135 22.357 -0.6473 -1.0138 1.9949 +54785TIP3 OH275961 11.096 3.456 12.279 -0.5218 -0.2097 -0.6632 +54785TIP3 H175962 11.099 3.462 12.183 0.4319 -1.3175 -0.7256 +54785TIP3 H275963 11.187 3.461 12.306 -0.7166 -0.7908 0.1226 +54786TIP3 OH275964 9.584 7.579 8.825 -0.0956 -0.4496 0.1710 +54786TIP3 H175965 9.600 7.503 8.881 -0.9337 0.2442 1.4005 +54786TIP3 H275966 9.666 7.629 8.827 -0.4754 0.1723 1.7895 +54787TIP3 OH275967 5.732 10.826 18.696 -0.5941 0.4133 -0.4432 +54787TIP3 H175968 5.661 10.790 18.642 -1.6464 4.3218 -2.0203 +54787TIP3 H275969 5.688 10.887 18.755 1.2752 1.4960 -0.1002 +54788TIP3 OH275970 10.489 8.094 0.116 -0.5950 0.0804 -0.6803 +54788TIP3 H175971 10.502 7.999 0.109 0.7570 0.2577 -0.8839 +54788TIP3 H275972 10.492 8.124 0.025 2.5261 0.7067 -0.4512 +54789TIP3 OH275973 2.443 8.963 11.580 0.5503 0.0236 0.8428 +54789TIP3 H175974 2.436 8.871 11.554 -1.8257 0.1118 0.9177 +54789TIP3 H275975 2.431 8.963 11.675 -1.2505 0.4925 0.6558 +54790TIP3 OH275976 8.745 5.965 0.555 0.1247 -0.7184 -0.0485 +54790TIP3 H175977 8.813 5.916 0.600 0.8546 -0.5077 -0.8967 +54790TIP3 H275978 8.788 6.000 0.476 -0.4552 1.0202 0.3607 +54791TIP3 OH275979 10.309 11.495 7.431 0.1562 0.1144 -0.5610 +54791TIP3 H175980 10.342 11.499 7.520 0.0523 -1.2812 -0.4391 +54791TIP3 H275981 10.377 11.451 7.381 0.7396 1.9203 -1.4640 +54792TIP3 OH275982 1.904 3.772 12.672 0.6614 -0.2907 -0.4797 +54792TIP3 H175983 1.834 3.710 12.652 -0.6255 0.2603 1.9522 +54792TIP3 H275984 1.917 3.821 12.591 -2.6311 0.4011 -0.7080 +54793TIP3 OH275985 7.942 6.160 7.932 -0.3193 0.0048 -0.1285 +54793TIP3 H175986 7.946 6.065 7.929 -1.5041 -0.0504 -0.9614 +54793TIP3 H275987 8.018 6.190 7.882 -1.4400 -0.5806 -2.3075 +54794TIP3 OH275988 2.502 7.501 11.811 0.1889 0.1863 0.9848 +54794TIP3 H175989 2.420 7.524 11.768 0.0811 -1.4725 0.2231 +54794TIP3 H275990 2.561 7.574 11.791 -0.2755 0.1080 -0.8690 +54795TIP3 OH275991 11.242 8.942 14.738 0.1611 -0.1400 0.3662 +54795TIP3 H175992 11.162 8.956 14.789 -1.4433 -3.9533 -0.7784 +54795TIP3 H275993 11.302 8.898 14.798 0.2022 -0.1204 0.3405 +54796TIP3 OH275994 8.085 0.270 15.505 -0.3504 0.1802 0.3479 +54796TIP3 H175995 8.163 0.235 15.548 -0.1614 3.7924 3.5287 +54796TIP3 H275996 8.110 0.280 15.413 3.3001 1.6741 1.3111 +54797TIP3 OH275997 0.576 10.546 4.370 0.4256 0.0360 -0.0095 +54797TIP3 H175998 0.634 10.470 4.369 -0.4297 -0.6895 1.5448 +54797TIP3 H275999 0.488 10.510 4.373 -0.0120 1.0780 0.3584 +54798TIP3 OH276000 4.556 0.150 10.916 -0.5325 -0.0636 0.3946 +54798TIP3 H176001 4.462 0.149 10.902 -0.5062 1.6990 -0.0691 +54798TIP3 H276002 4.567 0.188 11.003 -0.2256 1.0688 -0.1172 +54799TIP3 OH276003 11.275 9.461 9.718 -0.0145 -0.4745 0.4309 +54799TIP3 H176004 11.253 9.464 9.811 -1.0156 -0.6386 0.2126 +54799TIP3 H276005 11.294 9.369 9.700 -0.5212 -0.5636 0.3290 +54800TIP3 OH276006 9.789 8.338 9.144 -0.4347 0.1827 -0.7470 +54800TIP3 H176007 9.813 8.352 9.053 1.3908 -1.7076 -0.6304 +54800TIP3 H276008 9.702 8.298 9.140 0.4300 -1.7350 -1.8332 +54801TIP3 OH276009 0.097 1.239 9.796 0.6204 -0.2946 -0.0617 +54801TIP3 H176010 0.005 1.228 9.821 0.9100 1.9453 2.3863 +54801TIP3 H276011 0.142 1.166 9.839 0.3247 0.2695 1.2633 +54802TIP3 OH276012 8.078 1.896 14.688 -0.3030 0.5222 0.2097 +54802TIP3 H176013 8.158 1.886 14.739 -0.4005 -1.8774 0.0078 +54802TIP3 H276014 8.011 1.850 14.738 -1.6278 2.4844 0.3777 +54803TIP3 OH276015 7.404 6.864 8.730 -0.5757 -0.4579 0.3441 +54803TIP3 H176016 7.337 6.841 8.794 -2.2730 -0.0036 -1.1877 +54803TIP3 H276017 7.391 6.801 8.659 0.1358 0.0978 -0.2911 +54804TIP3 OH276018 0.737 3.950 0.286 0.5393 0.1045 -0.0161 +54804TIP3 H176019 0.719 3.860 0.312 0.6755 -0.6966 -2.4171 +54804TIP3 H276020 0.734 4.000 0.367 -2.6008 -1.5477 1.0461 +54805TIP3 OH276021 7.768 9.243 20.773 -0.5441 0.2484 -0.4281 +54805TIP3 H176022 7.721 9.161 20.756 0.4562 -0.6633 0.9870 +54805TIP3 H276023 7.840 9.243 20.709 -0.0923 -0.3676 0.0758 +54806TIP3 OH276024 11.089 11.329 14.908 -0.0099 0.0152 -0.5752 +54806TIP3 H176025 11.012 11.284 14.872 -0.3568 0.0872 0.0546 +54806TIP3 H276026 11.164 11.281 14.874 -0.3418 -0.2185 -0.9849 +54807TIP3 OH276027 8.965 0.377 14.268 -0.3595 0.3794 0.0829 +54807TIP3 H176028 8.962 0.285 14.241 -0.1589 0.3653 0.1108 +54807TIP3 H276029 9.052 0.389 14.305 0.4534 1.1420 -1.9322 +54808TIP3 OH276030 3.576 1.540 10.555 0.1972 -0.2234 0.2058 +54808TIP3 H176031 3.614 1.561 10.640 0.7897 0.2698 -0.1743 +54808TIP3 H276032 3.523 1.462 10.571 1.1611 -0.7648 0.8011 +54809TIP3 OH276033 8.619 6.683 9.819 -0.4056 -0.1227 0.2596 +54809TIP3 H176034 8.553 6.669 9.751 0.6663 -1.6069 -0.5364 +54809TIP3 H276035 8.681 6.611 9.807 1.6821 1.5270 0.5876 +54810TIP3 OH276036 5.067 4.648 14.925 -0.0597 0.3919 0.1806 +54810TIP3 H176037 5.141 4.707 14.940 -0.5885 0.5997 2.3849 +54810TIP3 H276038 5.004 4.672 14.993 -1.0090 -1.5897 0.0624 +54811TIP3 OH276039 3.689 6.660 11.336 0.4032 0.0340 0.0697 +54811TIP3 H176040 3.608 6.671 11.386 -0.1226 -0.2416 -0.7022 +54811TIP3 H276041 3.740 6.598 11.388 -1.4901 -2.8343 -1.2413 +54812TIP3 OH276042 3.066 9.935 23.180 0.3229 0.0369 0.5173 +54812TIP3 H176043 3.009 10.006 23.210 0.4840 -0.1250 1.2313 +54812TIP3 H276044 3.099 9.895 23.261 1.9454 0.5213 0.1324 +54813TIP3 OH276045 9.249 1.758 12.812 -0.2757 0.0284 -0.0486 +54813TIP3 H176046 9.180 1.718 12.864 -1.3251 0.2126 -1.2489 +54813TIP3 H276047 9.223 1.743 12.721 -0.1087 2.3608 -0.5556 +54814TIP3 OH276048 6.534 2.177 2.611 0.2735 0.3016 -0.2749 +54814TIP3 H176049 6.547 2.092 2.653 -1.4651 -0.0828 -0.4471 +54814TIP3 H276050 6.619 2.197 2.571 1.2736 -0.4232 1.3917 +54815TIP3 OH276051 0.895 9.686 10.781 0.1851 -0.0757 0.0054 +54815TIP3 H176052 0.812 9.702 10.736 0.5172 -1.9841 -1.4035 +54815TIP3 H276053 0.962 9.699 10.714 0.8650 -0.8057 0.5219 +54816TIP3 OH276054 1.182 10.857 10.968 0.1598 0.0895 0.0728 +54816TIP3 H176055 1.266 10.882 10.928 0.6979 0.2024 1.2249 +54816TIP3 H276056 1.121 10.925 10.940 0.2789 -0.3343 -1.2973 +54817TIP3 OH276057 6.902 4.781 12.443 0.5953 -0.0142 -0.2474 +54817TIP3 H176058 6.810 4.798 12.423 0.5218 -1.1747 -1.0333 +54817TIP3 H276059 6.899 4.711 12.508 0.9120 -1.2749 -1.5426 +54818TIP3 OH276060 8.084 8.730 14.822 0.3811 -1.0965 0.2470 +54818TIP3 H176061 8.122 8.818 14.815 -1.0086 -0.4701 0.2066 +54818TIP3 H276062 8.059 8.722 14.915 -1.1507 -0.6921 -0.0923 +54819TIP3 OH276063 5.155 10.955 10.502 0.4217 0.1617 0.0868 +54819TIP3 H176064 5.156 10.862 10.481 -0.4456 0.2422 -0.3519 +54819TIP3 H276065 5.094 10.963 10.575 0.0095 0.4663 -0.2892 +54820TIP3 OH276066 10.393 5.596 19.038 1.0014 -0.2931 0.2884 +54820TIP3 H176067 10.419 5.504 19.041 -0.3886 -0.8619 -2.0050 +54820TIP3 H276068 10.415 5.624 18.949 -1.6978 0.4961 -0.2366 +54821TIP3 OH276069 8.748 10.491 14.860 -0.2118 0.6035 0.4184 +54821TIP3 H176070 8.680 10.534 14.912 0.8204 1.4861 1.0935 +54821TIP3 H276071 8.811 10.460 14.925 -0.5504 -1.3107 -0.1120 +54822TIP3 OH276072 0.994 8.750 14.130 -0.1014 -0.6839 0.2768 +54822TIP3 H176073 1.000 8.732 14.036 0.4575 0.4369 0.0790 +54822TIP3 H276074 1.047 8.681 14.171 -0.0383 -0.9583 -0.2606 +54823TIP3 OH276075 8.463 5.829 14.375 -0.5171 -0.2119 0.7460 +54823TIP3 H176076 8.464 5.810 14.469 -1.6029 2.3115 1.3368 +54823TIP3 H276077 8.530 5.895 14.362 0.2267 -1.1470 -0.4659 +54824TIP3 OH276078 9.398 11.321 11.221 0.3439 -0.5627 0.3347 +54824TIP3 H176079 9.348 11.355 11.146 1.4202 1.1502 0.3559 +54824TIP3 H276080 9.331 11.289 11.282 -0.6847 0.6998 -0.1030 +54825TIP3 OH276081 4.981 2.039 8.032 -0.4121 -0.2709 -0.0187 +54825TIP3 H176082 5.054 2.007 7.978 0.4767 -0.2981 1.1684 +54825TIP3 H276083 4.918 2.073 7.968 0.0228 -1.4696 -1.1497 +54826TIP3 OH276084 1.345 11.669 15.208 0.2586 -0.3914 0.2147 +54826TIP3 H176085 1.314 11.757 15.229 -2.3648 -1.3982 0.8423 +54826TIP3 H276086 1.268 11.613 15.216 1.8599 -2.7915 -0.0931 +54827TIP3 OH276087 5.705 10.895 11.802 0.0556 -0.1721 -0.0463 +54827TIP3 H176088 5.724 10.853 11.718 0.0091 2.4747 -1.4718 +54827TIP3 H276089 5.609 10.902 11.805 0.1215 1.0922 -0.5086 +54828TIP3 OH276090 9.632 1.725 1.182 0.1006 -0.0417 0.1362 +54828TIP3 H176091 9.606 1.812 1.212 -0.9714 -0.2763 -0.0794 +54828TIP3 H276092 9.718 1.711 1.222 -0.2780 0.5940 1.2251 +54829TIP3 OH276093 11.120 3.033 14.818 -0.7506 0.7322 0.2466 +54829TIP3 H176094 11.064 2.965 14.856 -1.2455 1.1960 0.3621 +54829TIP3 H276095 11.186 3.050 14.885 -0.0667 -0.2755 -0.1487 +54830TIP3 OH276096 0.388 4.593 12.295 -0.2643 0.0327 0.3195 +54830TIP3 H176097 0.323 4.549 12.240 -1.1688 2.1348 -0.3719 +54830TIP3 H276098 0.367 4.565 12.384 -1.3358 -0.2597 -0.0153 +54831TIP3 OH276099 7.500 8.070 8.845 -0.4270 0.2041 0.2148 +54831TIP3 H176100 7.434 8.020 8.796 -2.6880 3.6233 -0.6455 +54831TIP3 H276101 7.556 8.108 8.777 -0.5987 1.1790 0.6087 +54832TIP3 OH276102 0.163 9.188 3.500 0.3831 0.6088 -0.7697 +54832TIP3 H176103 0.165 9.152 3.411 2.1197 0.9175 -0.9000 +54832TIP3 H276104 0.162 9.110 3.557 0.0181 0.4050 -1.0509 +54833TIP3 OH276105 3.195 10.372 13.573 -0.0295 0.0329 -0.3682 +54833TIP3 H176106 3.107 10.386 13.538 -0.5641 2.0268 1.5687 +54833TIP3 H276107 3.199 10.278 13.591 -0.6552 -0.6358 -3.1140 +54834TIP3 OH276108 1.246 0.300 9.661 -0.1095 -0.0651 0.0001 +54834TIP3 H176109 1.256 0.282 9.568 0.6132 -0.0000 0.0569 +54834TIP3 H276110 1.335 0.294 9.696 -0.2949 0.4591 0.5840 +54835TIP3 OH276111 2.165 10.206 11.053 -0.1900 -0.2850 -0.4003 +54835TIP3 H176112 2.219 10.286 11.051 -0.3425 -0.2028 -1.7452 +54835TIP3 H276113 2.129 10.205 11.142 -0.7500 1.5393 -0.5495 +54836TIP3 OH276114 8.472 9.789 2.485 -1.1138 0.3468 0.7491 +54836TIP3 H176115 8.470 9.771 2.579 -0.4040 -1.5934 0.4620 +54836TIP3 H276116 8.387 9.761 2.453 -1.0287 0.1407 0.6975 +54837TIP3 OH276117 9.553 3.754 12.571 -0.0794 0.1470 -0.4487 +54837TIP3 H176118 9.561 3.668 12.612 0.0092 0.1222 -0.5178 +54837TIP3 H276119 9.626 3.758 12.509 0.8688 0.8719 0.6580 +54838TIP3 OH276120 3.284 4.687 12.097 -0.6900 -0.0972 -0.5151 +54838TIP3 H176121 3.344 4.676 12.024 0.5311 -0.7517 0.5304 +54838TIP3 H276122 3.261 4.597 12.123 0.1098 0.0661 0.8355 +54839TIP3 OH276123 10.130 3.668 9.650 0.4414 -0.0140 0.3106 +54839TIP3 H176124 10.167 3.690 9.565 1.2659 0.3436 0.7544 +54839TIP3 H276125 10.202 3.627 9.699 -0.5769 -2.1650 0.1247 +54840TIP3 OH276126 7.392 1.908 15.047 -0.5131 0.2085 0.4205 +54840TIP3 H176127 7.421 1.966 14.976 -0.9844 -0.6095 -0.4515 +54840TIP3 H276128 7.337 1.843 15.004 0.0789 -0.9436 1.3696 +54841TIP3 OH276129 10.461 5.565 2.997 -0.3631 0.0048 -0.1604 +54841TIP3 H176130 10.371 5.560 2.964 0.0243 -0.0903 -1.2295 +54841TIP3 H276131 10.480 5.659 3.001 -0.5189 0.0271 0.1162 +54842TIP3 OH276132 1.303 0.831 13.019 -0.2559 -0.1959 0.2922 +54842TIP3 H176133 1.291 0.908 12.964 -1.1518 0.5604 1.4969 +54842TIP3 H276134 1.366 0.858 13.086 -0.3947 -0.5798 0.5815 +54843TIP3 OH276135 5.579 1.770 9.899 1.0025 -0.1549 -0.3703 +54843TIP3 H176136 5.623 1.769 9.984 3.6015 0.1593 -1.6318 +54843TIP3 H276137 5.520 1.846 9.905 1.2205 -0.0599 1.0955 +54844TIP3 OH276138 1.513 2.131 13.031 0.2319 0.6445 -0.0344 +54844TIP3 H176139 1.510 2.214 12.983 -1.0704 0.3858 -0.4447 +54844TIP3 H276140 1.592 2.088 13.000 1.3105 2.0170 0.6908 +54845TIP3 OH276141 1.115 3.282 12.976 -0.0388 -0.3475 0.9037 +54845TIP3 H176142 1.055 3.242 13.039 1.8561 -3.1864 1.0995 +54845TIP3 H276143 1.075 3.262 12.890 -0.4090 -0.3710 1.0780 +54846TIP3 OH276144 0.392 9.887 1.480 -0.2133 -0.1808 -0.1323 +54846TIP3 H176145 0.404 9.972 1.436 -1.7482 -0.3855 -0.9977 +54846TIP3 H276146 0.467 9.881 1.540 -0.5029 2.1533 0.5632 +54847TIP3 OH276147 8.703 4.502 11.710 0.2109 0.3973 -0.0795 +54847TIP3 H176148 8.661 4.582 11.679 1.5454 1.2375 0.2023 +54847TIP3 H276149 8.648 4.473 11.783 0.6094 2.0057 0.9105 +54848TIP3 OH276150 2.669 1.264 21.999 0.2058 0.6285 -0.2975 +54848TIP3 H176151 2.582 1.224 22.000 1.4410 -2.3772 0.4840 +54848TIP3 H276152 2.714 1.219 21.927 1.4292 1.3694 -0.0087 +54849TIP3 OH276153 11.096 11.173 8.109 0.2683 0.4461 -0.5161 +54849TIP3 H176154 11.049 11.244 8.067 0.3674 -0.1634 -1.6909 +54849TIP3 H276155 11.061 11.171 8.199 -0.0185 1.6907 -0.5880 +54850TIP3 OH276156 7.490 1.165 9.457 0.2779 -0.8526 0.2003 +54850TIP3 H176157 7.467 1.072 9.465 1.1061 -1.1442 -0.6461 +54850TIP3 H276158 7.406 1.211 9.459 -0.1289 -1.6069 0.7658 +54851TIP3 OH276159 6.184 9.078 14.320 0.5686 -0.4948 -0.0595 +54851TIP3 H176160 6.238 9.156 14.323 0.3917 -0.3942 0.5245 +54851TIP3 H276161 6.128 9.090 14.243 0.5424 -0.0574 0.0317 +54852TIP3 OH276162 8.653 6.627 4.096 0.0955 -0.1887 0.3801 +54852TIP3 H176163 8.711 6.623 4.172 -1.8614 1.5662 2.0891 +54852TIP3 H276164 8.572 6.665 4.129 -1.3025 -0.5169 -2.3549 +54853TIP3 OH276165 10.356 2.328 21.431 0.4344 0.3862 0.3278 +54853TIP3 H176166 10.372 2.279 21.511 0.1279 -2.2415 -1.1088 +54853TIP3 H276167 10.262 2.326 21.418 0.5472 -0.0124 -0.5414 +54854TIP3 OH276168 4.537 2.518 13.630 0.1640 -0.2708 0.0314 +54854TIP3 H176169 4.623 2.480 13.648 -0.1036 -0.2708 1.3990 +54854TIP3 H276170 4.505 2.546 13.715 -1.6061 -1.1253 -0.3065 +54855TIP3 OH276171 11.181 2.914 10.516 0.9627 -0.1466 -0.1074 +54855TIP3 H176172 11.171 2.886 10.424 0.5029 0.5595 -0.2807 +54855TIP3 H276173 11.092 2.910 10.551 1.0559 0.1112 0.1583 +54856TIP3 OH276174 10.678 8.645 23.342 0.2204 0.1166 -0.1299 +54856TIP3 H176175 10.667 8.550 23.334 -0.4169 0.3198 -2.4708 +54856TIP3 H276176 10.599 8.681 23.302 1.1193 1.6298 -0.6066 +54857TIP3 OH276177 6.951 5.201 14.665 -0.5088 -0.1200 -0.0475 +54857TIP3 H176178 6.931 5.295 14.672 -1.4933 -0.1657 -1.8075 +54857TIP3 H276179 7.031 5.190 14.717 -1.0462 1.4479 1.2012 +54858TIP3 OH276180 4.149 11.412 10.863 -0.4199 -0.4736 0.8043 +54858TIP3 H176181 4.202 11.333 10.870 0.2764 -0.1349 -0.3040 +54858TIP3 H276182 4.135 11.441 10.953 -0.3529 -1.6341 1.1990 +54859TIP3 OH276183 10.926 4.104 11.236 -0.9254 1.0260 -0.3147 +54859TIP3 H176184 10.983 4.094 11.312 0.2115 2.8577 -0.8781 +54859TIP3 H276185 10.872 4.024 11.236 2.7340 -1.7057 -0.7520 +54860TIP3 OH276186 9.357 4.966 14.265 0.7619 0.0796 0.2029 +54860TIP3 H176187 9.272 4.921 14.270 1.3666 -1.2310 -0.8300 +54860TIP3 H276188 9.346 5.042 14.323 -0.8786 -0.4293 0.6428 +54861TIP3 OH276189 0.365 3.295 22.026 -0.6187 0.5153 -0.0473 +54861TIP3 H176190 0.272 3.304 22.004 -0.9369 1.1391 1.4301 +54861TIP3 H276191 0.407 3.267 21.944 -2.0225 0.7022 -0.8573 +54862TIP3 OH276192 10.225 11.412 11.744 0.5164 -0.0446 -0.5103 +54862TIP3 H176193 10.167 11.456 11.806 0.9376 -0.5063 0.2372 +54862TIP3 H276194 10.308 11.405 11.790 0.6057 -1.1519 -0.7973 +54863TIP3 OH276195 8.060 8.989 10.225 0.1062 -0.6819 0.7698 +54863TIP3 H176196 8.047 9.076 10.264 -2.6005 -1.1472 1.1122 +54863TIP3 H276197 8.100 9.007 10.140 0.8248 0.7911 1.3773 +54864TIP3 OH276198 3.496 10.026 0.596 -0.0454 -0.0246 0.0226 +54864TIP3 H176199 3.433 9.969 0.551 -0.3302 -0.3483 0.8107 +54864TIP3 H276200 3.580 9.980 0.587 0.1808 0.5960 -1.3676 +54865TIP3 OH276201 4.330 7.260 2.895 -0.1210 0.1920 0.1156 +54865TIP3 H176202 4.263 7.274 2.962 1.1415 -0.5927 1.6014 +54865TIP3 H276203 4.304 7.178 2.853 -1.6400 1.3336 -1.3339 +54866TIP3 OH276204 7.722 2.564 13.514 0.3456 0.2835 -0.0410 +54866TIP3 H176205 7.722 2.483 13.565 -0.7322 0.4048 0.1965 +54866TIP3 H276206 7.668 2.624 13.567 0.5518 0.9248 -0.5509 +54867TIP3 OH276207 3.615 10.167 9.626 0.2475 -0.1573 0.5876 +54867TIP3 H176208 3.549 10.230 9.598 1.0185 -0.0563 -1.1648 +54867TIP3 H276209 3.576 10.081 9.606 0.3918 -0.1167 0.1139 +54868TIP3 OH276210 4.132 0.400 13.280 0.1967 0.4514 -0.0190 +54868TIP3 H176211 4.042 0.417 13.253 -0.3470 -0.2010 1.2852 +54868TIP3 H276212 4.182 0.474 13.246 -1.0995 1.6289 0.5254 +54869TIP3 OH276213 5.316 7.466 13.050 0.8232 0.1132 0.2648 +54869TIP3 H176214 5.242 7.520 13.076 -0.5526 -1.9369 0.8332 +54869TIP3 H276215 5.318 7.472 12.955 -1.3507 -1.3182 0.0777 +54870TIP3 OH276216 2.041 1.516 10.697 0.5695 0.1217 -0.2769 +54870TIP3 H176217 2.037 1.607 10.725 1.5629 0.2758 -0.5751 +54870TIP3 H276218 2.009 1.517 10.607 -2.3006 -0.3214 0.6649 +54871TIP3 OH276219 0.108 6.518 22.358 -0.4160 -0.1101 -0.5976 +54871TIP3 H176220 0.172 6.561 22.414 -1.7569 -0.0639 0.9924 +54871TIP3 H276221 0.072 6.589 22.304 -1.3365 0.4896 0.7420 +54872TIP3 OH276222 9.977 0.341 10.797 -0.3327 0.0829 0.0167 +54872TIP3 H176223 9.900 0.313 10.748 -0.3396 0.3827 -0.1474 +54872TIP3 H276224 9.973 0.292 10.879 0.0638 -0.9579 -0.5661 +54873TIP3 OH276225 7.269 3.973 1.163 0.2797 -0.6122 -0.0224 +54873TIP3 H176226 7.271 4.024 1.244 -0.2543 -0.8610 0.1493 +54873TIP3 H276227 7.323 4.024 1.102 1.5039 -0.9250 0.7726 +54874TIP3 OH276228 9.005 5.429 12.092 0.0134 -0.0958 -0.5028 +54874TIP3 H176229 8.972 5.355 12.041 -1.3550 -0.0971 0.3490 +54874TIP3 H276230 9.089 5.398 12.127 -0.0568 -0.8650 -0.9990 +54875TIP3 OH276231 4.878 7.448 23.286 0.4420 0.7166 0.0707 +54875TIP3 H176232 4.901 7.520 23.226 0.7681 -0.3434 -1.1122 +54875TIP3 H276233 4.844 7.379 23.228 -1.7372 0.6200 1.3500 +54876TIP3 OH276234 4.875 10.615 12.405 0.0664 0.3187 0.0232 +54876TIP3 H176235 4.916 10.548 12.351 1.3175 1.1305 -0.0775 +54876TIP3 H276236 4.782 10.614 12.380 0.1685 -0.9961 -0.3420 +54877TIP3 OH276237 11.080 7.054 9.543 -0.0619 -0.2508 0.3192 +54877TIP3 H176238 11.087 7.087 9.632 -1.4027 -0.8060 0.6496 +54877TIP3 H276239 11.029 7.121 9.496 -0.7747 -0.7343 0.3965 +54878TIP3 OH276240 6.097 3.835 12.935 0.1766 0.0850 0.4996 +54878TIP3 H176241 6.150 3.913 12.949 -2.8816 2.4843 -0.3036 +54878TIP3 H276242 6.116 3.809 12.845 1.5646 -0.4600 0.9236 +54879TIP3 OH276243 10.400 1.691 22.024 -1.0170 0.7186 0.7769 +54879TIP3 H176244 10.323 1.646 22.060 -1.7161 -0.5375 -2.0335 +54879TIP3 H276245 10.473 1.633 22.046 -1.4191 -0.0044 0.2411 +54880TIP3 OH276246 9.428 6.020 10.709 -0.4590 0.0556 -0.0183 +54880TIP3 H176247 9.356 6.067 10.751 -0.6880 0.4380 -0.8193 +54880TIP3 H276248 9.471 6.086 10.655 -0.1574 -0.4234 -0.3709 +54881TIP3 OH276249 7.292 10.208 4.219 -0.0728 0.1472 -0.3178 +54881TIP3 H176250 7.341 10.215 4.301 -0.8593 -0.1295 0.1892 +54881TIP3 H276251 7.200 10.223 4.244 -0.0748 2.9079 -1.5688 +54882TIP3 OH276252 1.744 0.386 10.657 0.3751 -0.7603 -0.5653 +54882TIP3 H176253 1.663 0.390 10.708 0.4139 0.8746 -0.5668 +54882TIP3 H276254 1.790 0.467 10.679 0.9092 -0.5354 -2.3488 +54883TIP3 OH276255 3.851 6.217 1.620 -0.5294 0.1554 0.1307 +54883TIP3 H176256 3.827 6.253 1.534 -1.1921 -0.0996 0.2013 +54883TIP3 H276257 3.894 6.289 1.665 -0.3851 0.3621 -0.3279 +54884TIP3 OH276258 6.059 9.366 15.400 0.3862 -0.8619 0.5628 +54884TIP3 H176259 6.066 9.272 15.419 -0.3415 -0.6634 1.8661 +54884TIP3 H276260 5.981 9.373 15.345 -0.7959 -0.8131 2.1754 +54885TIP3 OH276261 9.061 7.390 14.901 -0.2732 0.0725 -0.7333 +54885TIP3 H176262 9.039 7.301 14.929 -1.2837 0.6523 0.4472 +54885TIP3 H276263 9.137 7.380 14.844 1.8420 -1.2787 2.0878 +54886TIP3 OH276264 0.951 9.084 8.991 0.4086 0.9254 0.1900 +54886TIP3 H176265 0.890 9.010 8.991 1.0751 0.3631 -0.0660 +54886TIP3 H276266 0.938 9.124 9.077 0.8557 -0.1913 0.8078 +54887TIP3 OH276267 8.761 10.560 8.383 -0.6545 0.5657 -0.4457 +54887TIP3 H176268 8.776 10.469 8.357 -2.6767 -0.1725 0.7143 +54887TIP3 H276269 8.676 10.581 8.346 -1.6457 0.8947 1.8685 +54888TIP3 OH276270 5.909 11.269 10.178 0.1086 -0.2497 -0.6489 +54888TIP3 H176271 5.999 11.293 10.200 -0.1884 1.9241 -1.5456 +54888TIP3 H276272 5.872 11.235 10.259 1.7453 -1.3264 -0.3008 +54889TIP3 OH276273 2.847 1.522 12.532 0.5640 -0.0904 -0.1196 +54889TIP3 H176274 2.902 1.494 12.606 -0.2564 -0.3957 0.3849 +54889TIP3 H276275 2.868 1.460 12.462 0.4964 -0.5143 0.2305 +54890TIP3 OH276276 4.250 6.808 10.372 -0.0892 0.4382 0.4362 +54890TIP3 H176277 4.210 6.842 10.452 -0.1273 1.3219 0.0543 +54890TIP3 H276278 4.269 6.717 10.391 -0.2756 0.5932 1.3865 +54891TIP3 OH276279 7.232 7.559 12.715 -0.4587 -0.3537 -0.0068 +54891TIP3 H176280 7.326 7.573 12.708 -0.4579 -0.8782 -1.2962 +54891TIP3 H276281 7.223 7.472 12.753 -0.4189 -0.3909 -0.0830 +54892TIP3 OH276282 0.261 3.655 14.182 -0.1037 -0.2336 -0.8627 +54892TIP3 H176283 0.228 3.694 14.264 -0.2149 0.1049 -1.0636 +54892TIP3 H276284 0.244 3.562 14.191 1.5096 -0.4650 0.2653 +54893TIP3 OH276285 5.538 1.450 9.523 -0.2429 0.5355 -0.5154 +54893TIP3 H176286 5.557 1.356 9.517 -1.7584 0.2162 -0.6982 +54893TIP3 H276287 5.573 1.476 9.609 -1.7956 -0.7207 0.5590 +54894TIP3 OH276288 2.198 0.976 12.443 0.2176 -0.1254 0.4061 +54894TIP3 H176289 2.139 0.941 12.376 1.4444 -0.9540 -0.2977 +54894TIP3 H276290 2.173 1.067 12.453 -1.9390 -0.7339 0.9946 +54895TIP3 OH276291 7.806 4.729 8.581 -0.2110 0.5495 -0.1437 +54895TIP3 H176292 7.901 4.724 8.582 -0.2110 0.1477 -1.0553 +54895TIP3 H276293 7.784 4.744 8.489 -1.0836 -0.5765 -0.1349 +54896TIP3 OH276294 6.877 2.533 10.293 -0.2664 -0.2044 0.3153 +54896TIP3 H176295 6.919 2.616 10.272 0.7540 -0.9799 -0.8706 +54896TIP3 H276296 6.946 2.467 10.281 -1.5514 -1.4300 -0.7268 +54897TIP3 OH276297 7.424 7.172 22.080 0.1021 0.3240 0.3704 +54897TIP3 H176298 7.518 7.184 22.070 -0.3334 3.2332 -1.3095 +54897TIP3 H276299 7.395 7.246 22.134 -1.2009 -0.7845 1.2792 +54898TIP3 OH276300 9.989 5.452 21.890 0.3827 -0.3898 -0.3162 +54898TIP3 H176301 10.073 5.431 21.849 0.0783 -1.5306 -0.4022 +54898TIP3 H276302 9.985 5.547 21.891 1.0784 -0.3276 -1.5486 +54899TIP3 OH276303 9.450 7.793 12.854 -0.3689 -0.8283 -0.0614 +54899TIP3 H176304 9.429 7.773 12.762 -0.5024 0.7991 -0.4282 +54899TIP3 H276305 9.542 7.818 12.852 -0.5013 -0.3191 0.1589 +54900TIP3 OH276306 11.274 5.225 12.331 -0.3760 0.3854 0.2483 +54900TIP3 H176307 11.196 5.211 12.276 -0.9234 1.6002 0.6781 +54900TIP3 H276308 11.240 5.265 12.411 0.3914 -1.5795 1.6029 +54901TIP3 OH276309 1.154 5.565 12.516 -0.1202 0.1266 -0.2834 +54901TIP3 H176310 1.202 5.592 12.594 1.8777 -1.1598 -0.9869 +54901TIP3 H276311 1.062 5.570 12.542 0.4213 1.2558 1.6164 +54902TIP3 OH276312 11.413 6.466 14.231 0.2069 -0.0911 -0.0651 +54902TIP3 H176313 11.364 6.385 14.243 -0.6780 0.7638 2.7980 +54902TIP3 H276314 11.493 6.453 14.282 0.4027 0.5703 -0.1985 +54903TIP3 OH276315 5.954 5.059 14.316 -0.0924 -0.1309 1.0075 +54903TIP3 H176316 5.861 5.044 14.336 0.1390 0.8028 3.0952 +54903TIP3 H276317 5.962 5.040 14.223 -2.1525 -1.2782 0.9950 +54904TIP3 OH276318 10.836 3.292 12.298 -0.6658 0.5032 0.5228 +54904TIP3 H176319 10.815 3.338 12.217 0.0994 0.6176 0.3805 +54904TIP3 H276320 10.924 3.322 12.320 -1.2825 1.3141 1.9954 +54905TIP3 OH276321 5.016 3.938 14.357 -0.2895 0.4117 0.6995 +54905TIP3 H176322 5.098 3.986 14.339 -0.7074 0.9996 0.3265 +54905TIP3 H276323 5.017 3.925 14.452 0.6345 -0.3240 0.6012 +54906TIP3 OH276324 7.181 8.530 9.420 0.8496 -0.1067 0.2489 +54906TIP3 H176325 7.259 8.569 9.460 1.3272 -1.8299 1.0802 +54906TIP3 H276326 7.109 8.560 9.476 1.0735 0.3497 0.3038 +54907TIP3 OH276327 5.683 7.956 16.110 -0.0386 0.0149 0.4465 +54907TIP3 H176328 5.748 7.908 16.058 -0.2674 1.1233 -0.9228 +54907TIP3 H276329 5.690 8.047 16.080 -0.4036 0.6562 2.1565 +54908TIP3 OH276330 3.328 8.171 2.126 0.4839 -0.4453 0.3163 +54908TIP3 H176331 3.324 8.102 2.192 4.0288 -0.1111 1.1344 +54908TIP3 H276332 3.349 8.250 2.176 0.9017 0.2930 -0.9760 +54909TIP3 OH276333 6.212 5.924 0.789 0.1762 -0.4716 0.0907 +54909TIP3 H176334 6.145 5.924 0.720 1.1035 1.5219 -0.8987 +54909TIP3 H276335 6.167 5.893 0.867 -1.8202 0.4425 -0.6405 +54910TIP3 OH276336 3.768 0.347 14.375 -0.3900 -0.0252 -0.1060 +54910TIP3 H176337 3.775 0.295 14.295 0.7451 -2.1630 1.2911 +54910TIP3 H276338 3.827 0.420 14.361 -1.2268 0.3893 -1.7203 +54911TIP3 OH276339 8.508 6.363 11.894 0.2201 0.1255 0.8569 +54911TIP3 H176340 8.545 6.442 11.856 -0.0695 0.5010 1.3468 +54911TIP3 H276341 8.582 6.318 11.934 0.8121 -1.0047 -1.3247 +54912TIP3 OH276342 4.697 4.345 10.572 -0.0028 0.3707 0.3609 +54912TIP3 H176343 4.761 4.277 10.593 1.3904 0.8819 -1.7967 +54912TIP3 H276344 4.627 4.299 10.526 0.5548 0.2432 -0.3910 +54913TIP3 OH276345 8.225 8.520 10.959 -0.2882 0.0954 0.0970 +54913TIP3 H176346 8.257 8.554 11.042 -1.1844 0.4902 0.2883 +54913TIP3 H276347 8.289 8.551 10.894 0.2932 -0.0279 0.5941 +54914TIP3 OH276348 10.633 2.732 23.585 0.6260 0.6026 -0.1140 +54914TIP3 H176349 10.643 2.660 23.522 0.5333 2.4027 -2.2890 +54914TIP3 H276350 10.719 2.775 23.585 0.5718 0.7311 0.9131 +54915TIP3 OH276351 4.840 2.936 10.016 -0.1060 0.2908 1.1265 +54915TIP3 H176352 4.769 2.990 9.983 -0.3443 -0.5988 0.1195 +54915TIP3 H276353 4.796 2.862 10.059 0.2053 -0.0324 0.8962 +54916TIP3 OH276354 2.062 0.782 16.104 0.6664 -0.1676 -0.8910 +54916TIP3 H176355 1.996 0.841 16.140 1.3019 0.3850 -0.6097 +54916TIP3 H276356 2.081 0.817 16.017 1.5678 0.4782 -0.4446 +54917TIP3 OH276357 3.483 3.191 9.591 -0.7549 -0.2792 0.2163 +54917TIP3 H176358 3.549 3.135 9.632 -1.2635 -0.9278 0.1542 +54917TIP3 H276359 3.460 3.255 9.658 -0.0318 -0.0164 0.2236 +54918TIP3 OH276360 1.465 4.160 11.759 0.5788 -0.4621 -0.1694 +54918TIP3 H176361 1.385 4.212 11.763 2.5540 2.8676 -0.4191 +54918TIP3 H276362 1.487 4.156 11.666 0.2751 -2.2077 -0.2073 +54919TIP3 OH276363 9.988 5.033 14.206 -0.0943 0.4267 -0.0382 +54919TIP3 H176364 10.018 4.980 14.280 -0.8314 -0.3908 -0.3160 +54919TIP3 H276365 9.989 4.973 14.132 -2.6475 0.2807 -0.0219 +54920TIP3 OH276366 6.159 11.032 8.490 0.0066 -0.0060 0.0642 +54920TIP3 H176367 6.240 10.982 8.476 0.8563 0.8410 1.6947 +54920TIP3 H276368 6.136 11.016 8.581 -0.9153 0.8561 -0.0017 +54921TIP3 OH276369 3.826 0.737 15.243 -0.3509 0.3478 -0.2048 +54921TIP3 H176370 3.736 0.708 15.259 -0.6981 1.5521 0.0954 +54921TIP3 H276371 3.855 0.685 15.167 -1.5087 0.3960 -0.6902 +54922TIP3 OH276372 0.856 7.347 8.269 -0.0821 -0.2989 -0.1603 +54922TIP3 H176373 0.813 7.423 8.309 -0.8162 -0.9113 0.2678 +54922TIP3 H276374 0.783 7.289 8.245 0.4362 -0.6100 -1.0140 +54923TIP3 OH276375 6.460 6.801 13.120 0.8079 0.1227 -0.5486 +54923TIP3 H176376 6.365 6.811 13.115 0.8776 0.2349 -2.0591 +54923TIP3 H276377 6.474 6.706 13.116 0.7523 0.0718 0.2373 +54924TIP3 OH276378 0.047 7.854 19.836 0.5294 -0.6669 -0.2875 +54924TIP3 H176379 0.042 7.760 19.817 1.3335 -0.3411 -2.3333 +54924TIP3 H276380 0.139 7.875 19.826 1.0540 -0.2571 3.7151 +54925TIP3 OH276381 0.702 6.736 13.372 -0.4655 -0.1652 -0.4788 +54925TIP3 H176382 0.680 6.654 13.328 -1.4080 0.3928 -1.0647 +54925TIP3 H276383 0.660 6.804 13.320 1.7790 0.8831 -1.0432 +54926TIP3 OH276384 6.681 7.324 9.764 0.0215 -0.0864 -1.0440 +54926TIP3 H176385 6.768 7.287 9.784 -0.5472 -0.5522 0.7905 +54926TIP3 H276386 6.665 7.386 9.835 -1.7537 -1.1177 -0.4825 +54927TIP3 OH276387 3.133 3.230 1.366 -0.5125 -0.2221 -0.3625 +54927TIP3 H176388 3.067 3.300 1.368 0.8229 1.0471 0.4456 +54927TIP3 H276389 3.083 3.150 1.382 -2.3154 0.3062 -2.7791 +54928TIP3 OH276390 9.833 5.596 9.285 0.8813 -0.3144 -0.1310 +54928TIP3 H176391 9.865 5.675 9.239 0.2655 0.4691 0.7526 +54928TIP3 H276392 9.912 5.545 9.302 1.4506 0.6889 0.3472 +54929TIP3 OH276393 3.523 4.186 9.662 -0.1360 -0.3228 0.0545 +54929TIP3 H176394 3.589 4.133 9.617 0.3565 -0.2507 0.6802 +54929TIP3 H276395 3.440 4.161 9.621 0.3296 0.0145 -1.1543 +54930TIP3 OH276396 4.128 7.969 10.893 0.7245 -0.4309 0.2825 +54930TIP3 H176397 4.099 8.056 10.917 -2.0399 -1.0868 -0.3820 +54930TIP3 H276398 4.165 7.933 10.974 -1.9557 -0.0793 1.7887 +54931TIP3 OH276399 1.464 10.305 15.206 -0.3070 0.1396 -0.2390 +54931TIP3 H176400 1.403 10.274 15.140 0.1422 0.4201 -0.7968 +54931TIP3 H276401 1.435 10.395 15.224 -0.0310 0.2940 -0.5479 +54932TIP3 OH276402 0.958 10.645 11.425 0.4113 0.2274 0.2078 +54932TIP3 H176403 0.995 10.693 11.351 1.7326 -0.2808 0.5145 +54932TIP3 H276404 0.987 10.555 11.411 -4.4636 -1.3732 -2.0598 +54933TIP3 OH276405 6.949 0.396 15.256 -0.2894 -0.5752 -0.6228 +54933TIP3 H176406 6.897 0.457 15.204 -0.9891 1.0547 1.8217 +54933TIP3 H276407 7.029 0.384 15.205 -0.1691 2.3221 -1.3048 +54934TIP3 OH276408 10.196 6.064 11.066 0.0710 0.3812 -0.1796 +54934TIP3 H176409 10.117 6.086 11.018 0.5447 -0.4344 -1.3912 +54934TIP3 H276410 10.199 6.126 11.139 -2.0413 -0.0359 0.3078 +54935TIP3 OH276411 1.259 3.342 12.552 -0.4654 0.4867 -0.7157 +54935TIP3 H176412 1.276 3.427 12.513 -0.2349 -0.3629 -2.5832 +54935TIP3 H276413 1.271 3.356 12.646 -2.0716 2.8779 -0.7766 +54936TIP3 OH276414 0.297 2.429 7.854 -0.4794 -0.9245 0.4200 +54936TIP3 H176415 0.359 2.503 7.853 -1.7212 0.1489 -0.6548 +54936TIP3 H276416 0.234 2.452 7.923 -0.8407 -0.9848 0.1142 +54937TIP3 OH276417 2.884 4.134 14.746 0.4617 -0.6799 -0.0718 +54937TIP3 H176418 2.979 4.137 14.756 0.5395 2.3246 -0.8392 +54937TIP3 H276419 2.850 4.181 14.822 -0.2540 0.2914 -0.9574 +54938TIP3 OH276420 10.517 5.315 10.425 -0.0770 0.0085 -0.1840 +54938TIP3 H176421 10.599 5.267 10.409 0.1206 0.1964 0.2368 +54938TIP3 H276422 10.542 5.386 10.485 -0.7253 -0.4917 0.7049 +54939TIP3 OH276423 2.183 0.082 15.102 0.3699 -0.2207 -0.0525 +54939TIP3 H176424 2.176 0.016 15.033 -1.8261 0.0457 -0.1462 +54939TIP3 H276425 2.268 0.065 15.142 1.2019 -1.1154 -2.0662 +54940TIP3 OH276426 8.840 6.466 9.778 0.0037 0.6011 0.5709 +54940TIP3 H176427 8.892 6.427 9.848 1.2153 1.2823 0.0822 +54940TIP3 H276428 8.754 6.426 9.787 0.4811 -0.2280 1.6865 +54941TIP3 OH276429 5.988 1.246 15.740 -0.0471 0.1229 0.7012 +54941TIP3 H176430 6.018 1.337 15.730 -0.4589 0.0731 -1.4260 +54941TIP3 H276431 6.068 1.196 15.754 0.4872 0.4882 -0.8918 +54942TIP3 OH276432 4.326 7.333 15.988 -0.0416 -0.4552 0.7363 +54942TIP3 H176433 4.262 7.404 15.988 3.1891 2.8333 3.3846 +54942TIP3 H276434 4.346 7.319 15.895 -2.3864 0.4685 0.0263 +54943TIP3 OH276435 1.236 8.004 15.390 0.5595 0.3297 0.4213 +54943TIP3 H176436 1.192 7.924 15.363 1.9808 -0.2444 -0.3275 +54943TIP3 H276437 1.222 8.065 15.318 -0.1334 0.6124 0.7878 +54944TIP3 OH276438 6.619 5.954 14.927 -0.0540 -0.1864 0.0418 +54944TIP3 H176439 6.572 5.921 15.004 1.7228 1.5853 2.0365 +54944TIP3 H276440 6.553 6.003 14.878 -0.8134 0.3403 1.5295 +54945TIP3 OH276441 9.722 1.134 2.837 0.2255 0.3600 -0.2770 +54945TIP3 H176442 9.661 1.063 2.856 -0.5241 0.6565 -1.4200 +54945TIP3 H276443 9.801 1.090 2.807 0.3423 -0.0205 0.5798 +54946TIP3 OH276444 7.970 4.452 12.368 -0.0598 -0.2941 0.0436 +54946TIP3 H176445 7.916 4.525 12.336 1.4757 0.2620 -1.4675 +54946TIP3 H276446 7.941 4.377 12.318 1.6687 0.3742 -2.1262 +54947TIP3 OH276447 8.588 4.976 15.496 0.5107 0.2057 0.7308 +54947TIP3 H176448 8.614 4.904 15.554 -1.8113 -1.0782 0.2792 +54947TIP3 H276449 8.508 5.011 15.535 -0.2722 0.2853 -0.8647 +54948TIP3 OH276450 9.123 2.633 8.058 -0.6390 0.3082 -0.0517 +54948TIP3 H176451 9.093 2.682 7.982 -2.3133 -1.4144 -0.5874 +54948TIP3 H276452 9.209 2.670 8.078 -1.3248 2.6658 -1.0567 +54949TIP3 OH276453 4.186 9.497 13.595 -0.4645 -0.0942 0.3502 +54949TIP3 H176454 4.147 9.576 13.558 -2.4014 -0.9022 0.5715 +54949TIP3 H276455 4.279 9.504 13.574 -0.9394 1.2058 -1.5260 +54950TIP3 OH276456 6.763 10.113 22.651 0.3231 0.5489 -0.2118 +54950TIP3 H176457 6.802 10.200 22.642 -0.2768 1.0199 1.2920 +54950TIP3 H276458 6.822 10.055 22.604 3.1942 1.1154 2.3657 +54951TIP3 OH276459 8.162 5.102 12.585 0.0595 0.1181 0.1757 +54951TIP3 H176460 8.234 5.146 12.540 0.3393 0.8841 1.3226 +54951TIP3 H276461 8.088 5.162 12.578 0.3828 0.7142 1.5636 +54952TIP3 OH276462 8.492 7.376 1.551 0.0354 0.6671 -0.0643 +54952TIP3 H176463 8.451 7.336 1.627 2.3714 0.5518 1.2434 +54952TIP3 H276464 8.489 7.470 1.568 -0.0575 0.6862 -0.1818 +54953TIP3 OH276465 4.892 3.781 14.150 0.1050 0.0194 -0.0617 +54953TIP3 H176466 4.865 3.860 14.104 2.8369 0.6368 -0.8064 +54953TIP3 H276467 4.951 3.812 14.219 1.8163 -1.3274 -0.8322 +54954TIP3 OH276468 1.983 0.283 15.135 -0.1285 0.0051 0.2851 +54954TIP3 H176469 2.010 0.355 15.192 -2.4810 -0.1185 1.7040 +54954TIP3 H276470 2.053 0.218 15.143 0.9236 1.1706 0.7985 +54955TIP3 OH276471 11.319 9.509 7.800 0.4249 -0.2842 0.3049 +54955TIP3 H176472 11.332 9.429 7.851 -0.9024 -0.8573 -0.2351 +54955TIP3 H276473 11.403 9.556 7.809 1.1808 -1.6527 0.7378 +54956TIP3 OH276474 8.926 8.490 0.881 -0.2639 -0.0518 0.4825 +54956TIP3 H176475 9.006 8.516 0.925 1.6455 -0.0578 -2.6662 +54956TIP3 H276476 8.891 8.418 0.934 0.4011 1.5219 3.2417 +54957TIP3 OH276477 9.957 6.634 15.195 0.0477 -0.5644 -0.3791 +54957TIP3 H176478 9.960 6.540 15.173 0.6764 -1.4276 2.8500 +54957TIP3 H276479 10.015 6.642 15.271 -0.7436 2.2869 0.0161 +54958TIP3 OH276480 4.965 6.181 9.008 0.2107 -0.3624 -0.0605 +54958TIP3 H176481 4.916 6.102 9.030 -2.6254 1.4774 0.6986 +54958TIP3 H276482 4.907 6.230 8.950 1.8366 1.2722 -0.3958 +54959TIP3 OH276483 3.232 1.616 13.747 -0.1700 0.8969 0.2863 +54959TIP3 H176484 3.211 1.709 13.748 0.7406 1.1689 -1.5619 +54959TIP3 H276485 3.224 1.591 13.655 -0.9871 -1.0149 0.8355 +54960TIP3 OH276486 3.712 0.938 15.103 0.1028 -0.1960 -0.0414 +54960TIP3 H176487 3.766 0.883 15.161 0.5614 0.5050 0.2083 +54960TIP3 H276488 3.642 0.879 15.074 0.4249 -0.8411 0.4348 +54961TIP3 OH276489 8.577 8.591 12.640 0.2691 -0.6079 0.2309 +54961TIP3 H176490 8.535 8.595 12.726 -0.0173 -0.8088 0.1016 +54961TIP3 H276491 8.518 8.537 12.587 1.0772 -1.5567 0.2698 +54962TIP3 OH276492 3.430 10.253 8.381 -0.1194 -0.4755 -0.2244 +54962TIP3 H176493 3.455 10.345 8.393 2.5497 -0.6987 -2.9051 +54962TIP3 H276494 3.495 10.204 8.431 -0.2304 -0.9396 -0.5320 +54963TIP3 OH276495 4.334 10.332 9.557 0.6154 0.4725 -0.0213 +54963TIP3 H176496 4.354 10.426 9.561 -0.5859 0.7254 2.5100 +54963TIP3 H276497 4.258 10.326 9.499 0.1854 1.2215 0.4347 +54964TIP3 OH276498 6.567 5.350 14.193 -0.2007 0.5380 0.1619 +54964TIP3 H176499 6.528 5.423 14.242 1.3626 2.0298 -0.6971 +54964TIP3 H276500 6.660 5.355 14.213 -0.0417 -1.2004 -0.0064 +54965TIP3 OH276501 7.719 0.919 9.785 -0.3661 -0.3388 0.3837 +54965TIP3 H176502 7.790 0.974 9.818 0.5600 -2.0422 1.3970 +54965TIP3 H276503 7.650 0.980 9.762 0.0650 1.1906 2.7631 +54966TIP3 OH276504 1.697 7.347 11.893 0.0458 0.1456 -0.4002 +54966TIP3 H176505 1.633 7.287 11.855 -0.6182 -1.0026 2.3201 +54966TIP3 H276506 1.771 7.291 11.917 1.4614 1.2125 -1.9967 +54967TIP3 OH276507 6.056 3.304 7.862 0.9285 -0.1366 -0.1130 +54967TIP3 H176508 6.069 3.270 7.950 0.8670 0.1680 0.0131 +54967TIP3 H276509 6.082 3.396 7.867 -1.0723 0.4695 0.1169 +54968TIP3 OH276510 5.009 3.897 8.641 0.2494 0.1737 -0.2383 +54968TIP3 H176511 5.101 3.897 8.616 0.8268 -3.5397 1.2258 +54968TIP3 H276512 5.005 3.954 8.719 1.1366 0.8789 -0.6931 +54969TIP3 OH276513 0.866 11.323 11.385 -0.1151 -0.0107 0.2332 +54969TIP3 H176514 0.771 11.317 11.399 -0.5392 1.4697 -1.6365 +54969TIP3 H276515 0.889 11.242 11.339 -0.8795 0.5293 -1.1576 +54970TIP3 OH276516 11.540 8.861 8.128 0.1555 -0.4174 0.9070 +54970TIP3 H176517 11.590 8.820 8.056 -1.0203 -1.6040 0.7217 +54970TIP3 H276518 11.469 8.907 8.084 0.9334 1.1073 1.1831 +54971TIP3 OH276519 2.536 2.881 14.652 0.3571 -0.4130 -0.3834 +54971TIP3 H176520 2.579 2.963 14.627 -1.0860 0.3908 -0.3241 +54971TIP3 H276521 2.595 2.813 14.622 1.4040 0.6445 -0.7909 +54972TIP3 OH276522 9.270 5.854 13.507 -0.6134 -0.1886 -0.4714 +54972TIP3 H176523 9.207 5.857 13.435 0.1112 2.0432 -1.0929 +54972TIP3 H276524 9.217 5.853 13.586 -1.4251 0.0785 -1.0046 +54973TIP3 OH276525 10.689 0.255 13.993 -0.1043 -0.0679 0.4875 +54973TIP3 H176526 10.752 0.252 13.921 -0.2137 0.2233 0.3778 +54973TIP3 H276527 10.632 0.180 13.978 -0.0090 -0.1191 0.3777 +54974TIP3 OH276528 11.186 0.440 11.394 -0.3307 0.1035 0.6278 +54974TIP3 H176529 11.279 0.421 11.411 -0.4322 -1.0619 0.0413 +54974TIP3 H276530 11.140 0.398 11.467 -0.4187 0.2292 0.6436 +54975TIP3 OH276531 0.402 10.112 11.198 0.4791 -0.6515 -0.2175 +54975TIP3 H176532 0.472 10.052 11.172 0.1217 -1.2376 0.1523 +54975TIP3 H276533 0.413 10.123 11.292 0.3211 -0.4234 -0.2248 +54976TIP3 OH276534 4.079 8.696 13.764 0.0629 -0.1931 0.2394 +54976TIP3 H176535 4.151 8.633 13.758 0.2790 0.0194 0.5491 +54976TIP3 H276536 4.001 8.646 13.739 0.3140 -0.4279 -0.0841 +54977TIP3 OH276537 2.164 8.689 7.625 -0.0512 -0.0229 0.2917 +54977TIP3 H176538 2.236 8.750 7.609 -0.4992 0.8154 1.3219 +54977TIP3 H276539 2.098 8.742 7.669 -0.0684 -1.4677 2.1382 +54978TIP3 OH276540 7.801 2.576 14.936 -0.1867 0.0649 0.2693 +54978TIP3 H176541 7.831 2.643 14.997 1.7541 0.3656 -0.9221 +54978TIP3 H276542 7.881 2.532 14.907 -1.2178 -1.2831 -0.6724 +54979TIP3 OH276543 8.552 8.339 15.430 -0.5011 -0.2213 0.1816 +54979TIP3 H176544 8.587 8.377 15.510 -0.2898 -1.2877 0.6074 +54979TIP3 H276545 8.483 8.279 15.459 -0.4620 -0.5759 -0.4350 +54980TIP3 OH276546 5.359 1.700 11.826 0.1564 -0.8803 -0.1097 +54980TIP3 H176547 5.368 1.740 11.740 -1.8226 0.7995 0.3957 +54980TIP3 H276548 5.289 1.636 11.816 -1.5549 0.7780 0.6437 +54981TIP3 OH276549 4.854 11.360 7.656 -0.0327 -0.2904 -0.0756 +54981TIP3 H176550 4.941 11.336 7.623 0.1841 1.0226 -0.5313 +54981TIP3 H276551 4.821 11.280 7.696 0.6372 -1.3323 -1.5035 +54982TIP3 OH276552 9.849 8.978 14.154 -0.1371 -0.0977 0.5165 +54982TIP3 H176553 9.855 9.008 14.063 2.0623 -1.4111 0.1639 +54982TIP3 H276554 9.773 8.920 14.154 -0.0748 -0.2052 -0.5149 +54983TIP3 OH276555 11.494 0.271 11.800 0.6388 0.0306 0.1792 +54983TIP3 H176556 11.584 0.239 11.804 0.7530 -0.4682 -3.2074 +54983TIP3 H276557 11.502 0.365 11.786 0.5174 0.3437 2.0069 +54984TIP3 OH276558 5.853 7.927 14.728 0.1633 -0.5532 -0.1027 +54984TIP3 H176559 5.945 7.904 14.716 0.5760 1.5646 -1.5652 +54984TIP3 H276560 5.831 7.895 14.816 2.7636 0.3459 0.9667 +54985TIP3 OH276561 2.522 4.408 10.452 0.2198 -0.0662 0.1634 +54985TIP3 H176562 2.586 4.437 10.517 0.6532 -0.5381 -0.0501 +54985TIP3 H276563 2.572 4.400 10.370 0.1218 -1.4146 0.2164 +54986TIP3 OH276564 5.646 2.441 15.058 -0.9452 -0.0073 -0.1177 +54986TIP3 H176565 5.565 2.393 15.073 0.4855 -1.6753 3.7416 +54986TIP3 H276566 5.701 2.380 15.007 -0.5519 -0.9199 1.3277 +54987TIP3 OH276567 7.335 10.983 12.684 0.5487 -0.0552 -0.5964 +54987TIP3 H176568 7.425 11.005 12.660 0.8776 -0.4556 0.2304 +54987TIP3 H276569 7.314 10.906 12.631 0.6915 0.0297 -0.7793 +54988TIP3 OH276570 5.678 2.299 8.199 0.2673 0.1180 0.2166 +54988TIP3 H176571 5.721 2.215 8.217 1.3695 0.7310 0.5678 +54988TIP3 H276572 5.741 2.346 8.144 1.2148 1.9953 2.7057 +54989TIP3 OH276573 8.260 7.408 23.317 0.1454 0.3462 0.4366 +54989TIP3 H176574 8.338 7.367 23.354 -0.7131 1.1138 3.3963 +54989TIP3 H276575 8.293 7.489 23.277 1.0382 -0.0304 0.3817 +54990TIP3 OH276576 0.391 8.142 9.752 -0.0535 -0.3073 -0.2088 +54990TIP3 H176577 0.383 8.073 9.818 -0.5833 1.3563 1.6054 +54990TIP3 H276578 0.304 8.182 9.748 0.2347 0.2671 -1.1861 +54991TIP3 OH276579 10.029 6.938 8.224 -0.1955 -0.3625 -0.6530 +54991TIP3 H176580 9.998 6.867 8.280 -0.0793 0.8306 0.9961 +54991TIP3 H276581 10.011 7.017 8.274 2.4806 0.5983 -1.0548 +54992TIP3 OH276582 1.867 5.833 13.026 0.0711 0.4624 0.6831 +54992TIP3 H176583 1.888 5.793 12.942 -0.4101 -0.7437 1.1182 +54992TIP3 H276584 1.775 5.856 13.019 -0.0628 0.0371 0.9955 +54993TIP3 OH276585 0.859 3.711 11.204 -0.4042 0.2692 -0.3971 +54993TIP3 H176586 0.863 3.739 11.295 -0.9230 -0.0515 -0.2715 +54993TIP3 H276587 0.902 3.782 11.155 -0.1694 0.4637 0.0867 +54994TIP3 OH276588 0.518 3.322 14.788 0.0922 -0.0105 0.0446 +54994TIP3 H176589 0.491 3.235 14.758 -1.5334 0.8266 -1.0191 +54994TIP3 H276590 0.443 3.356 14.836 1.3111 0.1887 1.9170 +54995TIP3 OH276591 8.573 5.436 12.638 0.4620 -0.8022 -0.3305 +54995TIP3 H176592 8.520 5.469 12.711 -0.4844 -1.2214 -0.8086 +54995TIP3 H276593 8.640 5.382 12.679 -1.1044 -2.4739 0.1603 +54996TIP3 OH276594 11.360 5.997 10.467 0.7250 0.0144 -0.1098 +54996TIP3 H176595 11.328 6.037 10.386 -1.8615 0.8301 1.2094 +54996TIP3 H276596 11.302 5.922 10.482 0.6963 0.2990 1.3364 +54997TIP3 OH276597 9.525 5.754 11.517 0.4085 0.4605 0.0589 +54997TIP3 H176598 9.449 5.700 11.538 0.2378 0.6279 -0.1233 +54997TIP3 H276599 9.529 5.755 11.422 0.6600 0.4241 0.0688 +54998TIP3 OH276600 1.332 9.227 1.046 -0.7163 0.5033 0.3517 +54998TIP3 H176601 1.365 9.139 1.031 0.3287 1.0045 -0.3870 +54998TIP3 H276602 1.382 9.258 1.122 -0.2576 0.8563 -0.0847 +54999TIP3 OH276603 6.923 6.344 14.767 0.3448 -0.0095 0.9673 +54999TIP3 H176604 6.886 6.354 14.855 1.2778 0.1896 1.3536 +54999TIP3 H276605 6.952 6.432 14.743 -0.6517 0.1049 0.1006 +55000TIP3 OH276606 1.897 8.084 11.327 0.1700 -0.0393 -0.2482 +55000TIP3 H176607 1.827 8.052 11.271 -0.4074 0.0690 0.4035 +55000TIP3 H276608 1.977 8.049 11.287 -0.1722 0.5549 -1.4814 +55001TIP3 OH276609 5.217 0.810 8.680 -0.7530 0.5875 0.5454 +55001TIP3 H176610 5.168 0.730 8.700 0.1302 -0.3816 -0.9559 +55001TIP3 H276611 5.305 0.792 8.712 -0.3069 0.5393 -0.6507 +55002TIP3 OH276612 1.334 4.395 0.151 -0.3249 -0.4157 -1.2466 +55002TIP3 H176613 1.412 4.351 0.185 -0.3674 0.3233 -0.1272 +55002TIP3 H276614 1.282 4.326 0.111 0.7451 -0.9679 -1.7159 +55003TIP3 OH276615 2.718 9.527 11.806 0.0389 0.3017 0.6993 +55003TIP3 H176616 2.739 9.575 11.885 2.8516 0.9184 -0.2909 +55003TIP3 H276617 2.717 9.593 11.737 -2.0241 -0.2641 0.1241 +55004TIP3 OH276618 6.233 4.935 21.599 -0.2058 -0.3754 -0.8380 +55004TIP3 H176619 6.273 4.954 21.514 0.2710 1.2730 -0.2956 +55004TIP3 H276620 6.144 4.969 21.592 -0.0933 -0.0257 -0.6193 +55005TIP3 OH276621 6.160 11.021 15.365 0.1007 -0.0365 -0.1003 +55005TIP3 H176622 6.211 10.975 15.298 0.7939 0.2543 0.2180 +55005TIP3 H276623 6.208 11.103 15.379 -2.0153 1.6271 -1.9121 +55006TIP3 OH276624 6.449 9.912 10.997 0.8005 -0.2701 0.1947 +55006TIP3 H176625 6.360 9.948 10.991 0.7368 -0.4270 0.1726 +55006TIP3 H276626 6.489 9.932 10.912 1.2127 0.8983 0.6550 +55007TIP3 OH276627 9.328 8.493 14.794 -0.0616 -0.1379 0.1370 +55007TIP3 H176628 9.249 8.442 14.809 1.5380 -2.6051 0.8728 +55007TIP3 H276629 9.355 8.523 14.881 -0.3518 1.0074 -0.1519 +55008TIP3 OH276630 0.872 5.110 12.136 -0.0164 0.1371 0.0984 +55008TIP3 H176631 0.869 5.019 12.166 -0.1381 -0.3024 -1.2066 +55008TIP3 H276632 0.964 5.136 12.149 -0.0530 -0.0480 0.7904 +55009TIP3 OH276633 7.394 5.680 13.876 0.4262 -0.3938 0.4603 +55009TIP3 H176634 7.430 5.610 13.929 1.8458 -1.0407 -1.2500 +55009TIP3 H276635 7.466 5.742 13.865 -0.1452 0.2341 0.1303 +55010TIP3 OH276636 11.264 7.581 10.945 0.0386 -0.5435 0.5203 +55010TIP3 H176637 11.318 7.652 10.910 -0.5293 0.0287 0.7891 +55010TIP3 H276638 11.244 7.608 11.034 -2.4760 0.3128 -0.2390 +55011TIP3 OH276639 6.431 1.384 0.344 0.2013 0.2718 0.6617 +55011TIP3 H176640 6.402 1.457 0.398 0.1396 0.5669 0.2347 +55011TIP3 H276641 6.365 1.378 0.274 -0.5112 -1.0181 1.4103 +55012TIP3 OH276642 2.863 0.293 13.474 -0.2014 -0.0823 -0.2732 +55012TIP3 H176643 2.808 0.215 13.464 -1.1290 0.0299 2.8300 +55012TIP3 H276644 2.816 0.361 13.426 -0.2152 -1.0502 -1.6787 +55013TIP3 OH276645 9.079 8.689 8.542 -0.0747 0.0342 0.2107 +55013TIP3 H176646 9.139 8.615 8.543 -2.2760 -1.8633 0.2300 +55013TIP3 H276647 9.026 8.678 8.622 -1.0739 1.0695 -0.2799 +55014TIP3 OH276648 0.249 10.979 11.394 -0.5825 0.5069 0.2295 +55014TIP3 H176649 0.312 10.936 11.452 -0.5743 -0.4424 -0.4478 +55014TIP3 H276650 0.269 10.943 11.307 -2.4836 -0.3370 0.0930 +55015TIP3 OH276651 7.629 9.391 11.665 -0.2306 -0.5566 -0.2959 +55015TIP3 H176652 7.712 9.362 11.629 1.6679 3.1815 0.5641 +55015TIP3 H276653 7.652 9.435 11.747 -3.2405 -0.5098 0.6587 +55016TIP3 OH276654 10.665 1.476 15.071 0.2498 -0.2500 0.0410 +55016TIP3 H176655 10.721 1.508 15.142 -1.4615 -0.6247 1.6009 +55016TIP3 H276656 10.580 1.461 15.111 -0.7341 -0.6734 -2.0568 +55017TIP3 OH276657 5.698 0.530 10.044 -0.3307 -0.5693 -0.3768 +55017TIP3 H176658 5.699 0.487 10.130 -2.0124 -0.4728 -0.2693 +55017TIP3 H276659 5.707 0.458 9.982 1.6366 -0.5666 -0.1290 +55018TIP3 OH276660 1.639 0.509 1.973 -0.3066 0.3007 -0.1460 +55018TIP3 H176661 1.732 0.485 1.976 0.0405 1.6072 0.7549 +55018TIP3 H276662 1.611 0.488 1.884 0.2935 -2.0035 0.1597 +55019TIP3 OH276663 10.882 3.970 20.870 0.3194 0.6772 -0.1842 +55019TIP3 H176664 10.861 3.933 20.956 -1.2323 2.2419 0.1676 +55019TIP3 H276665 10.951 4.034 20.887 -0.2745 1.2816 -0.0211 +55020TIP3 OH276666 9.959 1.899 13.436 0.3158 0.2225 0.0451 +55020TIP3 H176667 10.041 1.850 13.434 0.6538 0.8038 -0.5098 +55020TIP3 H276668 9.959 1.951 13.356 -1.1104 -0.5914 -0.5379 +55021TIP3 OH276669 4.984 5.762 12.159 -0.0825 -0.1269 -0.2708 +55021TIP3 H176670 5.065 5.773 12.208 -0.5666 -2.1952 1.1326 +55021TIP3 H276671 5.006 5.788 12.070 1.2803 2.2157 0.6491 +55022TIP3 OH276672 0.437 9.108 15.238 0.2859 -0.1956 0.2123 +55022TIP3 H176673 0.452 9.070 15.325 0.2697 -2.0557 -0.5600 +55022TIP3 H276674 0.409 9.035 15.184 0.0628 0.9758 -1.3358 +55023TIP3 OH276675 6.289 9.426 11.376 -0.1169 0.2244 0.1165 +55023TIP3 H176676 6.340 9.410 11.296 0.6907 0.5297 0.5526 +55023TIP3 H276677 6.328 9.506 11.413 0.1144 -0.4020 1.2677 +55024TIP3 OH276678 0.267 4.838 14.553 -0.1657 0.6433 0.7122 +55024TIP3 H176679 0.363 4.831 14.559 -0.1604 0.6370 0.6175 +55024TIP3 H276680 0.235 4.749 14.566 -0.1712 0.6871 0.9997 +55025TIP3 OH276681 7.048 4.376 5.689 0.3431 -0.0340 -0.2815 +55025TIP3 H176682 7.004 4.292 5.704 0.0786 0.2540 0.6125 +55025TIP3 H276683 6.978 4.435 5.661 0.3533 0.1328 0.0374 +55026TIP3 OH276684 0.466 8.727 20.544 -0.1633 0.2883 -0.3694 +55026TIP3 H176685 0.396 8.752 20.484 -0.7853 3.4637 1.4472 +55026TIP3 H276686 0.530 8.798 20.537 0.3007 0.1573 1.8193 +55027TIP3 OH276687 10.733 10.461 9.699 0.6506 -0.1428 -0.3368 +55027TIP3 H176688 10.743 10.367 9.690 0.5357 -0.1710 -0.1719 +55027TIP3 H276689 10.728 10.476 9.793 1.4405 0.1065 -0.3263 +55028TIP3 OH276690 0.758 1.214 2.025 0.4137 0.1923 0.0883 +55028TIP3 H176691 0.762 1.144 2.090 -0.8453 1.2087 1.3099 +55028TIP3 H276692 0.828 1.275 2.050 -0.4293 0.8656 0.8631 +55029TIP3 OH276693 2.480 11.444 11.510 0.1670 -0.1712 -0.5383 +55029TIP3 H176694 2.388 11.433 11.488 0.3515 0.9084 -1.9462 +55029TIP3 H276695 2.501 11.533 11.483 2.2788 -1.2263 -2.7527 +55030TIP3 OH276696 4.257 10.094 9.765 0.3809 0.0280 -0.0120 +55030TIP3 H176697 4.196 10.157 9.803 0.4061 0.9750 -1.4745 +55030TIP3 H276698 4.342 10.139 9.767 0.9291 -1.0053 1.3572 +55031TIP3 OH276699 5.499 10.960 15.337 -0.1854 0.6299 -0.2188 +55031TIP3 H176700 5.534 10.894 15.396 0.7557 -1.3078 -2.7624 +55031TIP3 H276701 5.572 11.020 15.321 -0.2918 0.8675 0.1801 +55032TIP3 OH276702 6.208 5.924 7.993 0.2850 -0.3058 0.7867 +55032TIP3 H176703 6.170 5.856 8.050 -1.5310 1.4950 1.8608 +55032TIP3 H276704 6.296 5.938 8.029 0.0921 -0.9725 1.5649 +55033TIP3 OH276705 7.365 6.325 14.538 -0.5036 -0.2884 0.5452 +55033TIP3 H176706 7.280 6.333 14.494 -2.1910 0.5693 3.5819 +55033TIP3 H276707 7.370 6.403 14.593 2.1247 -0.5254 0.7385 +55034TIP3 OH276708 3.705 3.925 19.096 -0.7755 -0.8300 -0.0872 +55034TIP3 H176709 3.717 3.997 19.034 -0.4304 -1.0233 -0.2480 +55034TIP3 H276710 3.639 3.957 19.157 1.5177 0.8785 1.6907 +55035TIP3 OH276711 1.537 8.788 12.875 -0.1532 -0.3107 -0.4271 +55035TIP3 H176712 1.525 8.733 12.952 -1.3151 1.9578 1.1010 +55035TIP3 H276713 1.626 8.769 12.845 0.8930 -0.1710 2.3733 +55036TIP3 OH276714 5.039 5.266 10.163 -0.5359 -0.4474 -0.2749 +55036TIP3 H176715 5.133 5.253 10.152 -0.3958 -1.1419 1.4004 +55036TIP3 H276716 5.004 5.177 10.170 -1.2557 -0.1778 -0.4079 +55037TIP3 OH276717 4.759 0.390 11.378 0.3048 0.6228 -0.0373 +55037TIP3 H176718 4.718 0.476 11.370 0.6906 0.7803 -0.3587 +55037TIP3 H276719 4.686 0.328 11.381 0.0364 0.9347 -0.1343 +55038TIP3 OH276720 3.139 10.972 11.886 -0.4525 -0.6104 0.4038 +55038TIP3 H176721 3.093 11.053 11.905 -0.0630 -0.5002 0.9006 +55038TIP3 H276722 3.160 10.978 11.793 2.4887 1.4414 1.0314 +55039TIP3 OH276723 2.870 9.596 14.204 -0.8651 -0.5532 -0.1548 +55039TIP3 H176724 2.927 9.576 14.130 0.8055 0.7409 0.7151 +55039TIP3 H276725 2.823 9.514 14.221 1.2977 -1.9338 -0.4565 +55040TIP3 OH276726 2.540 6.155 13.742 -0.1899 0.4780 0.1861 +55040TIP3 H176727 2.533 6.116 13.830 2.5801 -0.3263 0.1558 +55040TIP3 H276728 2.560 6.247 13.758 0.4757 0.2973 0.4229 +55041TIP3 OH276729 9.922 8.100 11.394 0.2434 -0.0888 0.2691 +55041TIP3 H176730 9.993 8.156 11.426 -1.1641 1.3417 1.0276 +55041TIP3 H276731 9.878 8.071 11.474 -0.2960 -0.5958 -0.2080 +55042TIP3 OH276732 4.526 1.058 21.809 -0.2127 -0.0991 -0.4269 +55042TIP3 H176733 4.453 1.038 21.867 1.4663 -0.8206 1.5757 +55042TIP3 H276734 4.577 1.124 21.855 1.6255 -1.2841 -0.6119 +55043TIP3 OH276735 2.230 2.711 9.580 0.0228 -0.8925 -0.2192 +55043TIP3 H176736 2.233 2.800 9.544 -2.6092 -0.0181 1.4993 +55043TIP3 H276737 2.290 2.714 9.655 -0.6762 -0.2807 0.3348 +55044TIP3 OH276738 7.366 5.570 13.620 0.9139 0.2627 -0.0716 +55044TIP3 H176739 7.376 5.640 13.685 -1.9585 -0.8203 1.7144 +55044TIP3 H276740 7.304 5.606 13.556 1.8778 0.4462 -0.9234 +55045TIP3 OH276741 9.697 1.188 9.214 -0.1915 0.6318 -0.0783 +55045TIP3 H176742 9.677 1.098 9.189 -0.6072 0.8355 -0.4938 +55045TIP3 H276743 9.612 1.230 9.225 -0.0023 0.9276 0.3057 +55046TIP3 OH276744 1.773 1.135 3.078 -0.0908 0.5499 -0.2706 +55046TIP3 H176745 1.760 1.097 3.166 1.5373 -1.5829 -0.8593 +55046TIP3 H276746 1.686 1.164 3.052 -1.1053 -1.0583 1.0885 +55047TIP3 OH276747 9.207 8.674 13.203 0.2712 -0.8900 -0.2648 +55047TIP3 H176748 9.204 8.584 13.169 -1.5094 -1.6040 1.5631 +55047TIP3 H276749 9.185 8.665 13.296 2.2950 1.2329 0.5100 +55048TIP3 OH276750 10.719 8.918 15.775 -0.1569 -0.7716 0.4718 +55048TIP3 H176751 10.718 8.907 15.870 -0.6388 0.4735 0.6275 +55048TIP3 H276752 10.808 8.892 15.749 0.0404 -0.9257 1.2809 +55049TIP3 OH276753 0.142 0.312 11.323 -0.2966 -0.4036 0.4716 +55049TIP3 H176754 0.075 0.310 11.254 0.8474 -1.9547 -0.6846 +55049TIP3 H276755 0.096 0.286 11.402 -1.0868 -1.4756 -0.3035 +55050TIP3 OH276756 7.960 1.479 2.665 -0.0779 -0.2693 0.0167 +55050TIP3 H176757 7.945 1.559 2.716 -0.6361 -1.8996 2.6097 +55050TIP3 H276758 7.872 1.450 2.641 0.0132 -0.8833 0.4136 +55051TIP3 OH276759 10.244 0.498 14.256 0.5984 1.1840 0.3087 +55051TIP3 H176760 10.323 0.464 14.214 -0.3934 0.8182 -1.3215 +55051TIP3 H276761 10.226 0.434 14.326 0.0453 -0.4658 -1.2721 +55052TIP3 OH276762 0.551 10.919 14.270 0.2569 0.2083 -0.3959 +55052TIP3 H176763 0.481 10.931 14.334 1.9099 0.5069 1.4328 +55052TIP3 H276764 0.598 11.002 14.269 0.5768 0.0337 -1.6370 +55053TIP3 OH276765 7.059 5.971 12.068 0.5587 -0.0460 -0.0947 +55053TIP3 H176766 7.075 5.969 11.974 -1.8062 0.4753 -0.5965 +55053TIP3 H276767 7.084 6.060 12.095 0.8765 -0.0705 -0.3045 +55054TIP3 OH276768 1.371 7.479 9.810 -0.3729 0.2156 0.0814 +55054TIP3 H176769 1.411 7.452 9.728 2.0245 -0.9247 1.5437 +55054TIP3 H276770 1.285 7.435 9.811 -0.7006 0.7304 -2.0142 +55055TIP3 OH276771 9.632 8.760 2.470 -0.5961 0.0296 -0.0468 +55055TIP3 H176772 9.674 8.704 2.535 0.9135 2.6534 1.3888 +55055TIP3 H276773 9.562 8.705 2.433 0.6790 -2.7081 1.2908 +55056TIP3 OH276774 5.180 7.582 12.217 0.0975 0.1165 -0.0456 +55056TIP3 H176775 5.187 7.672 12.185 -1.2910 0.1492 -0.3203 +55056TIP3 H276776 5.195 7.588 12.312 -2.2864 1.0290 0.3424 +55057TIP3 OH276777 5.186 9.317 10.544 -0.5104 -0.1728 0.4705 +55057TIP3 H176778 5.226 9.314 10.457 -0.3199 -0.5361 0.5673 +55057TIP3 H276779 5.246 9.267 10.600 -0.2026 0.7400 0.9843 +55058TIP3 OH276780 3.150 5.092 7.260 0.1695 -0.9104 -0.1696 +55058TIP3 H176781 3.131 5.001 7.236 -0.7878 -0.5606 -0.7952 +55058TIP3 H276782 3.197 5.127 7.184 0.6095 -0.9034 0.1049 +55059TIP3 OH276783 4.144 7.398 15.657 0.0642 0.2512 -0.3072 +55059TIP3 H176784 4.145 7.443 15.741 0.3162 1.2689 -0.8347 +55059TIP3 H276785 4.232 7.362 15.648 -0.1561 -0.4153 0.1447 +55060TIP3 OH276786 6.729 9.734 21.822 -0.2233 0.3824 -0.3473 +55060TIP3 H176787 6.746 9.703 21.912 0.2198 1.3218 -0.0945 +55060TIP3 H276788 6.634 9.734 21.814 -0.2793 0.6412 0.2540 +55061TIP3 OH276789 7.568 7.988 14.431 0.5996 0.7231 0.3026 +55061TIP3 H176790 7.513 8.046 14.379 0.2113 -1.3752 -1.7800 +55061TIP3 H276791 7.656 8.000 14.395 0.3853 -0.4990 -0.6765 +55062TIP3 OH276792 7.279 2.253 0.628 0.2526 -0.2199 0.4388 +55062TIP3 H176793 7.210 2.240 0.563 1.0564 0.9498 -0.6852 +55062TIP3 H276794 7.277 2.347 0.646 0.0770 -0.5023 2.1137 +55063TIP3 OH276795 8.710 8.837 12.822 -0.1246 -0.3140 0.0528 +55063TIP3 H176796 8.777 8.841 12.753 -0.2195 -0.5866 -0.0558 +55063TIP3 H276797 8.719 8.749 12.859 -1.8575 -1.1904 -1.4210 +55064TIP3 OH276798 3.392 10.030 11.091 0.1518 0.4171 -0.2454 +55064TIP3 H176799 3.458 10.025 11.021 -0.0036 0.6042 -0.4064 +55064TIP3 H276800 3.325 10.088 11.056 -0.1378 0.1621 -0.1089 +55065TIP3 OH276801 6.678 5.264 13.486 0.0049 -0.5930 0.0903 +55065TIP3 H176802 6.592 5.246 13.523 0.0266 0.1698 0.5316 +55065TIP3 H276803 6.727 5.305 13.557 -0.0539 1.1862 -0.8302 +55066TIP3 OH276804 2.809 8.233 21.705 -0.2811 -0.5484 -0.0383 +55066TIP3 H176805 2.868 8.307 21.700 0.9368 -1.5845 -2.4273 +55066TIP3 H276806 2.810 8.207 21.797 1.5595 0.5884 0.2975 +55067TIP3 OH276807 9.559 0.031 2.937 0.1623 0.3844 -0.2095 +55067TIP3 H176808 9.608 -0.008 3.009 0.0882 -0.5409 -0.6542 +55067TIP3 H276809 9.603 0.000 2.858 -0.9076 -0.1782 -0.6070 +55068TIP3 OH276810 11.588 2.091 13.661 0.3279 0.5480 0.1859 +55068TIP3 H176811 11.517 2.118 13.603 -1.3160 0.8259 2.2176 +55068TIP3 H276812 11.576 2.143 13.740 0.5898 -1.9508 1.9844 +55069TIP3 OH276813 6.285 1.182 15.715 -0.3765 0.1520 -0.2162 +55069TIP3 H176814 6.301 1.214 15.627 1.7779 2.0876 0.7375 +55069TIP3 H276815 6.340 1.238 15.771 -0.8128 -1.6617 2.2373 +55070TIP3 OH276816 9.079 2.224 0.200 0.0165 0.0743 -0.1938 +55070TIP3 H176817 9.109 2.148 0.251 -1.5121 -0.6587 -0.3304 +55070TIP3 H276818 9.024 2.186 0.131 -0.4074 1.2739 -0.5379 +55071TIP3 OH276819 5.448 8.165 8.254 -0.2671 0.0313 0.6043 +55071TIP3 H176820 5.424 8.115 8.332 0.7120 -2.0951 -0.3894 +55071TIP3 H276821 5.466 8.099 8.187 -1.5806 1.7816 -1.6196 +55072TIP3 OH276822 0.747 9.575 11.469 0.5173 0.5126 -0.2100 +55072TIP3 H176823 0.684 9.644 11.452 0.0006 0.2710 0.6411 +55072TIP3 H276824 0.694 9.502 11.503 1.3357 0.6882 1.5751 +55073TIP3 OH276825 11.268 2.647 13.637 -0.3890 -0.2175 -0.2586 +55073TIP3 H176826 11.344 2.621 13.689 -0.4032 0.9229 0.3606 +55073TIP3 H276827 11.193 2.632 13.695 -0.5326 -0.2074 -0.4400 +55074TIP3 OH276828 10.892 6.954 7.450 0.1627 0.6740 -0.1136 +55074TIP3 H176829 10.816 6.914 7.408 -0.5393 -0.3479 1.9734 +55074TIP3 H276830 10.951 6.975 7.378 -0.9671 -0.9438 -1.5964 +55075TIP3 OH276831 1.757 8.716 21.387 0.5715 0.1089 0.1070 +55075TIP3 H176832 1.693 8.699 21.318 -2.1402 1.4228 2.1120 +55075TIP3 H276833 1.772 8.631 21.428 0.4898 -0.2785 -0.6374 +55076TIP3 OH276834 10.210 6.106 8.498 -0.1522 -0.1663 -0.0060 +55076TIP3 H176835 10.122 6.128 8.530 -1.1435 1.2197 -3.2267 +55076TIP3 H276836 10.193 6.055 8.418 1.9698 -0.0359 -0.5898 +55077TIP3 OH276837 9.851 8.104 10.723 -0.6098 0.2306 -0.0380 +55077TIP3 H176838 9.851 8.096 10.818 1.3406 0.6873 0.0538 +55077TIP3 H276839 9.907 8.180 10.705 2.0323 -1.8818 -1.6103 +55078TIP3 OH276840 5.076 9.126 0.383 0.0464 -0.6940 -0.1175 +55078TIP3 H176841 5.079 9.033 0.405 -2.1894 -1.0535 -1.1031 +55078TIP3 H276842 5.166 9.156 0.394 1.3771 -3.5315 -2.2423 +55079TIP3 OH276843 7.465 2.993 22.883 0.1310 0.8206 -0.2867 +55079TIP3 H176844 7.457 3.087 22.869 -1.0012 0.9544 0.9810 +55079TIP3 H276845 7.543 2.983 22.938 0.4837 0.9689 -0.7542 +55080TIP3 OH276846 6.540 9.531 10.540 -0.1237 -0.1062 -0.7468 +55080TIP3 H176847 6.624 9.545 10.583 0.2759 1.8347 -2.0511 +55080TIP3 H276848 6.495 9.615 10.545 -0.5755 -0.1462 -2.9505 +55081TIP3 OH276849 6.084 1.504 10.195 -0.3488 -0.0581 0.1159 +55081TIP3 H176850 6.007 1.494 10.140 -0.3336 -1.7360 0.3477 +55081TIP3 H276851 6.151 1.539 10.136 -0.4544 -1.4241 -0.8838 +55082TIP3 OH276852 5.699 9.539 12.482 0.0778 0.2615 -0.2152 +55082TIP3 H176853 5.771 9.579 12.434 1.8326 -2.1414 0.2028 +55082TIP3 H276854 5.644 9.499 12.414 1.0679 -0.8233 -0.4050 +55083TIP3 OH276855 2.174 6.088 12.844 0.0461 -0.2377 -0.0643 +55083TIP3 H176856 2.214 6.154 12.786 -0.0132 1.4623 1.7290 +55083TIP3 H276857 2.242 6.023 12.858 0.1962 -0.4687 -1.6644 +55084TIP3 OH276858 5.663 3.590 10.083 -0.1858 -0.7378 -0.2993 +55084TIP3 H176859 5.753 3.621 10.096 0.1024 -0.9833 -1.5817 +55084TIP3 H276860 5.647 3.599 9.989 -1.1657 -1.5896 -0.2383 +55085TIP3 OH276861 0.983 6.210 1.041 -0.3519 -0.2434 -0.1749 +55085TIP3 H176862 1.030 6.293 1.042 -0.5058 -0.1515 -0.5214 +55085TIP3 H276863 0.959 6.196 1.133 -0.9221 0.4460 -0.2008 +55086TIP3 OH276864 4.452 4.678 12.848 0.0954 -0.0276 0.9872 +55086TIP3 H176865 4.412 4.593 12.831 0.2992 0.0873 -0.1653 +55086TIP3 H276866 4.537 4.674 12.805 1.0531 0.0038 2.7611 +55087TIP3 OH276867 9.398 7.797 20.107 -0.1950 0.1010 0.2052 +55087TIP3 H176868 9.451 7.860 20.058 -0.5459 -0.1604 -0.5269 +55087TIP3 H276869 9.404 7.826 20.198 -0.4758 1.2833 -0.1366 +55088TIP3 OH276870 2.353 3.095 14.428 0.0873 -0.0970 -0.3343 +55088TIP3 H176871 2.325 3.068 14.515 1.6280 -0.1105 0.1745 +55088TIP3 H276872 2.399 3.019 14.393 0.6865 0.3866 -0.6055 +55089TIP3 OH276873 0.811 1.082 2.665 0.2923 0.0801 0.2878 +55089TIP3 H176874 0.752 1.155 2.648 1.6536 0.6648 -2.4859 +55089TIP3 H276875 0.753 1.006 2.675 -0.9927 0.7728 -1.5145 +55090TIP3 OH276876 10.557 10.723 11.869 0.2416 -0.5521 0.1542 +55090TIP3 H176877 10.517 10.790 11.924 0.5089 0.3234 -0.6900 +55090TIP3 H276878 10.642 10.761 11.843 -0.4212 -0.3556 -1.9161 +55091TIP3 OH276879 10.738 9.598 10.571 -0.2890 0.1136 -0.7441 +55091TIP3 H176880 10.686 9.530 10.527 -1.4738 0.3103 0.3022 +55091TIP3 H276881 10.773 9.651 10.500 -0.0227 -1.0851 -1.5519 +55092TIP3 OH276882 6.452 7.111 11.424 -0.1043 0.6272 -0.6125 +55092TIP3 H176883 6.507 7.173 11.472 -0.0789 1.1997 -1.3697 +55092TIP3 H276884 6.446 7.147 11.336 -1.3728 0.3542 -0.6499 +55093TIP3 OH276885 5.711 10.102 20.669 -0.2772 -0.0326 0.2334 +55093TIP3 H176886 5.697 10.009 20.651 -0.5271 0.0292 0.0957 +55093TIP3 H276887 5.802 10.108 20.698 0.4942 -0.0109 -1.9803 +55094TIP3 OH276888 11.603 8.218 13.450 0.1739 0.3364 0.1566 +55094TIP3 H176889 11.673 8.190 13.390 0.5865 -0.1052 0.8339 +55094TIP3 H276890 11.629 8.305 13.478 -0.4799 0.9262 -0.9909 +55095TIP3 OH276891 8.226 0.450 2.767 0.0025 0.5928 -0.2036 +55095TIP3 H176892 8.230 0.418 2.677 -0.9870 -0.1592 0.0112 +55095TIP3 H276893 8.138 0.429 2.797 0.3894 0.6279 1.0189 +55096TIP3 OH276894 7.632 5.300 10.800 0.1156 0.7114 0.2660 +55096TIP3 H176895 7.576 5.235 10.757 0.2070 0.3205 0.7358 +55096TIP3 H276896 7.691 5.249 10.855 -0.0757 1.2100 0.9490 +55097TIP3 OH276897 9.070 5.748 0.621 0.0356 -0.4494 -0.4654 +55097TIP3 H176898 9.041 5.743 0.712 -1.8491 2.1084 -0.8192 +55097TIP3 H276899 9.060 5.659 0.588 -1.2709 -0.9948 1.2538 +55098TIP3 OH276900 10.867 0.342 13.014 -0.0616 -1.0550 -0.4052 +55098TIP3 H176901 10.958 0.320 13.035 0.4631 1.2633 0.0936 +55098TIP3 H276902 10.870 0.365 12.921 -0.0819 -0.7192 -0.3216 +55099TIP3 OH276903 2.275 2.118 11.750 0.0396 -0.3667 0.0355 +55099TIP3 H176904 2.285 2.083 11.661 0.2323 -0.7487 0.2047 +55099TIP3 H276905 2.363 2.116 11.787 0.6022 2.8376 -0.8509 +55100TIP3 OH276906 7.935 6.207 11.932 0.1721 0.1418 0.5148 +55100TIP3 H176907 7.954 6.131 11.987 -0.0297 -0.3021 -0.0303 +55100TIP3 H276908 8.011 6.264 11.944 0.7361 -0.5347 0.2557 +55101TIP3 OH276909 10.130 8.416 10.393 0.9681 0.4288 -0.1387 +55101TIP3 H176910 10.141 8.489 10.454 -1.6021 -0.3976 1.4809 +55101TIP3 H276911 10.084 8.453 10.318 0.1578 0.5908 0.4357 +55102TIP3 OH276912 11.293 5.598 10.294 0.0291 -0.1234 -0.3864 +55102TIP3 H176913 11.205 5.623 10.266 -0.4769 -0.6846 0.6339 +55102TIP3 H276914 11.283 5.579 10.387 1.2705 -0.0475 -0.2240 +55103TIP3 OH276915 7.346 5.376 8.152 -0.6828 -0.0052 -0.0480 +55103TIP3 H176916 7.410 5.402 8.219 -0.7648 1.0239 -0.3423 +55103TIP3 H276917 7.263 5.370 8.200 -0.9859 1.9520 -0.2321 +55104TIP3 OH276918 5.982 0.529 9.094 -0.6730 -0.0270 -0.0201 +55104TIP3 H176919 6.021 0.519 9.181 1.8014 1.2655 -0.8782 +55104TIP3 H276920 6.004 0.618 9.067 -1.2164 -0.4370 -2.0605 +55105TIP3 OH276921 7.227 4.415 13.790 -0.1720 0.6850 0.0342 +55105TIP3 H176922 7.282 4.345 13.825 -1.3389 -1.3020 -1.8109 +55105TIP3 H276923 7.216 4.476 13.862 0.7467 -1.1392 1.8173 +55106TIP3 OH276924 5.098 1.617 11.478 0.0025 0.1921 0.3010 +55106TIP3 H176925 5.037 1.549 11.449 0.1875 -0.4958 1.4634 +55106TIP3 H276926 5.180 1.597 11.433 -0.3160 0.4553 -0.4020 +55107TIP3 OH276927 4.558 8.403 5.605 0.1184 -0.8534 -0.1775 +55107TIP3 H176928 4.568 8.448 5.521 0.8588 -0.9637 -0.1539 +55107TIP3 H276929 4.592 8.464 5.670 -1.8545 -0.1227 0.2543 +55108TIP3 OH276930 0.392 1.633 12.164 -0.4681 0.3972 0.1985 +55108TIP3 H176931 0.417 1.724 12.146 0.5307 -0.0840 -1.0046 +55108TIP3 H276932 0.306 1.623 12.122 -0.1835 0.5457 -0.4247 +55109TIP3 OH276933 0.845 2.878 11.807 0.7840 0.6883 0.2667 +55109TIP3 H176934 0.760 2.842 11.780 0.9983 0.1822 0.2460 +55109TIP3 H276935 0.833 2.903 11.899 0.4465 1.1565 0.0983 +55110TIP3 OH276936 1.609 1.180 9.152 0.5752 -0.0946 0.0138 +55110TIP3 H176937 1.685 1.211 9.202 -1.6935 -0.0674 3.8529 +55110TIP3 H276938 1.561 1.260 9.131 -1.3405 -0.3018 3.0571 +55111TIP3 OH276939 6.012 11.409 1.242 0.2871 -0.3468 0.0249 +55111TIP3 H176940 6.089 11.406 1.299 -0.1227 0.7376 0.6701 +55111TIP3 H276941 6.005 11.501 1.216 -0.2520 -0.6060 -0.7877 +55112TIP3 OH276942 3.646 9.925 21.840 0.2774 0.8734 0.3708 +55112TIP3 H176943 3.578 9.874 21.797 1.0110 -0.0627 0.2937 +55112TIP3 H276944 3.684 9.979 21.770 0.4108 0.5110 0.1608 +55113TIP3 OH276945 8.007 9.190 8.891 0.4952 0.2959 0.5535 +55113TIP3 H176946 8.059 9.269 8.909 0.0912 0.7602 -0.2368 +55113TIP3 H276947 8.061 9.139 8.831 -0.2477 1.1713 -0.9437 +55114TIP3 OH276948 10.044 10.055 8.793 -0.0169 0.7197 0.0829 +55114TIP3 H176949 10.089 10.123 8.743 -0.2754 1.2403 0.5456 +55114TIP3 H276950 9.957 10.049 8.754 -0.2089 1.1053 0.4482 +55115TIP3 OH276951 1.590 7.576 9.635 0.3561 0.3113 -0.4479 +55115TIP3 H176952 1.664 7.633 9.652 0.2248 0.5640 -0.7235 +55115TIP3 H276953 1.629 7.492 9.609 0.5487 0.2326 0.0721 +55116TIP3 OH276954 10.581 4.201 11.225 0.2099 0.7402 0.1183 +55116TIP3 H176955 10.631 4.283 11.233 1.2573 0.0848 0.4397 +55116TIP3 H276956 10.513 4.208 11.292 0.0047 1.5372 -0.1566 +55117TIP3 OH276957 8.382 4.089 11.952 0.3637 0.5632 0.3077 +55117TIP3 H176958 8.304 4.036 11.967 0.0334 0.8516 -0.3712 +55117TIP3 H276959 8.455 4.028 11.966 0.0060 0.1291 0.3042 +55118TIP3 OH276960 6.772 2.656 12.001 0.6451 0.0313 0.7222 +55118TIP3 H176961 6.798 2.567 11.979 3.2267 0.4970 1.5742 +55118TIP3 H276962 6.785 2.705 11.920 -1.6105 -0.4365 -0.0042 +55119TIP3 OH276963 4.241 8.166 9.272 0.2961 -0.2293 -0.2230 +55119TIP3 H176964 4.229 8.259 9.293 0.4085 -0.4432 0.8448 +55119TIP3 H276965 4.335 8.157 9.258 0.2478 -0.1338 -0.6443 +55120TIP3 OH276966 8.595 5.910 10.595 -0.4427 -0.1426 0.2564 +55120TIP3 H176967 8.503 5.883 10.591 -0.5624 -0.3243 2.5545 +55120TIP3 H276968 8.623 5.917 10.504 -2.1796 -1.9986 -0.4973 +55121TIP3 OH276969 3.033 2.803 8.611 0.0467 0.1168 -0.7296 +55121TIP3 H176970 3.002 2.802 8.521 -0.4755 -0.1921 -0.5488 +55121TIP3 H276971 3.001 2.721 8.649 -0.8528 0.8235 0.0960 +55122TIP3 OH276972 11.213 8.509 4.226 0.2043 -0.0434 -0.3128 +55122TIP3 H176973 11.225 8.424 4.267 -0.6834 -0.1716 -0.2966 +55122TIP3 H276974 11.119 8.527 4.235 0.5512 1.4459 0.7176 +55123TIP3 OH276975 8.394 6.029 3.475 -0.0117 0.5407 -0.2337 +55123TIP3 H176976 8.452 6.105 3.470 -0.0599 0.5739 -0.3002 +55123TIP3 H276977 8.448 5.955 3.450 -0.0350 0.5924 -0.4460 +55124TIP3 OH276978 0.451 3.437 9.550 0.3491 0.0709 0.0506 +55124TIP3 H176979 0.539 3.418 9.519 -0.0822 -0.8369 -0.6596 +55124TIP3 H276980 0.459 3.443 9.646 1.0024 -1.0087 0.0711 +55125TIP3 OH276981 9.820 6.328 13.443 0.5278 0.0402 0.3808 +55125TIP3 H176982 9.909 6.342 13.475 0.2407 1.2691 0.6935 +55125TIP3 H276983 9.767 6.320 13.522 -0.0817 2.4308 0.3074 +55126TIP3 OH276984 3.676 8.661 14.391 0.3889 1.0199 0.0125 +55126TIP3 H176985 3.629 8.685 14.312 2.6425 -0.6723 -2.0062 +55126TIP3 H276986 3.761 8.705 14.383 2.0367 -1.9439 -0.4756 +55127TIP3 OH276987 2.264 4.698 7.907 -0.1892 0.5523 0.5468 +55127TIP3 H176988 2.203 4.625 7.910 0.1201 0.2605 -0.0479 +55127TIP3 H276989 2.211 4.773 7.881 -0.3328 0.3506 0.2635 +55128TIP3 OH276990 10.939 9.333 22.163 -0.3496 -0.1843 -0.2626 +55128TIP3 H176991 10.915 9.326 22.255 -1.5024 1.0064 -0.4429 +55128TIP3 H276992 10.932 9.243 22.130 1.8483 -0.9525 1.1744 +55129TIP3 OH276993 8.153 7.871 13.627 -0.1792 -0.0561 0.2774 +55129TIP3 H176994 8.219 7.813 13.663 1.3158 1.9159 0.9242 +55129TIP3 H276995 8.182 7.889 13.537 -0.3700 0.0587 0.2378 +55130TIP3 OH276996 7.518 8.806 11.160 -0.0439 -0.0253 -0.1963 +55130TIP3 H176997 7.563 8.813 11.075 -1.0830 0.4371 -0.7319 +55130TIP3 H276998 7.430 8.775 11.137 0.9636 -4.6180 1.0844 +55131TIP3 OH276999 11.621 3.152 11.342 -0.6905 -0.1814 -0.0037 +55131TIP3 H177000 11.654 3.062 11.351 -0.2893 -0.0067 0.3182 +55131TIP3 H277001 11.699 3.207 11.352 -1.2215 0.2954 1.9031 +55132TIP3 OH277002 3.151 4.530 11.826 0.2115 -0.0872 0.0908 +55132TIP3 H177003 3.082 4.479 11.785 -1.2693 1.3683 0.6625 +55132TIP3 H277004 3.227 4.517 11.769 -1.1933 0.2440 -1.9915 +55133TIP3 OH277005 10.262 9.979 11.875 0.2887 0.3937 -0.2418 +55133TIP3 H177006 10.196 10.024 11.822 -1.5877 0.2142 1.7810 +55133TIP3 H277007 10.306 10.050 11.923 0.9258 0.4405 -0.8872 +55134TIP3 OH277008 9.300 5.150 9.615 0.2724 -0.1851 -0.1207 +55134TIP3 H177009 9.355 5.080 9.580 -0.1362 -0.6327 0.1010 +55134TIP3 H277010 9.361 5.220 9.639 0.4922 0.5947 -2.6951 +55135TIP3 OH277011 1.379 7.062 12.506 0.7158 -0.5527 -0.1614 +55135TIP3 H177012 1.391 7.103 12.421 -0.0087 -2.2001 -1.1094 +55135TIP3 H277013 1.461 7.078 12.553 1.2899 0.0001 -1.3159 +55136TIP3 OH277014 8.566 2.465 13.913 0.0109 -0.0329 -0.5999 +55136TIP3 H177015 8.563 2.371 13.931 -0.3240 0.2096 0.7339 +55136TIP3 H277016 8.600 2.503 13.994 -0.8024 1.0828 -0.7703 +55137TIP3 OH277017 11.514 5.721 9.061 -0.3099 0.3472 -0.3980 +55137TIP3 H177018 11.606 5.746 9.052 -0.0773 -0.6490 -0.9014 +55137TIP3 H277019 11.516 5.626 9.067 -1.2844 0.3463 -0.0232 +55138TIP3 OH277020 10.188 8.399 20.817 -0.4224 0.2475 0.5994 +55138TIP3 H177021 10.162 8.488 20.841 -1.4600 -0.1513 1.0031 +55138TIP3 H277022 10.180 8.349 20.897 -3.1553 -0.9196 -0.2625 +55139TIP3 OH277023 7.216 6.005 9.956 0.0521 -0.3006 -0.7296 +55139TIP3 H177024 7.200 5.977 9.865 -0.0650 -0.7412 -0.5754 +55139TIP3 H277025 7.148 6.071 9.973 0.7063 0.5441 -1.2984 +55140TIP3 OH277026 1.126 7.077 9.058 -0.8324 -0.1589 -0.6834 +55140TIP3 H177027 1.044 7.113 9.092 0.7921 1.4005 1.9446 +55140TIP3 H277028 1.157 7.019 9.128 -0.3072 -1.8269 -2.2263 +55141TIP3 OH277029 7.092 9.580 10.841 0.1043 -0.1413 -0.4464 +55141TIP3 H177030 7.099 9.501 10.787 1.1815 0.1986 -0.8330 +55141TIP3 H277031 7.145 9.562 10.918 -4.1915 -2.0517 2.4394 +55142TIP3 OH277032 6.388 7.488 9.925 0.4160 -0.3996 -0.2353 +55142TIP3 H177033 6.447 7.563 9.930 1.1583 -0.9266 -0.7876 +55142TIP3 H277034 6.413 7.432 9.999 0.8000 -0.7476 -0.6210 +55143TIP3 OH277035 4.530 1.512 13.857 0.0606 0.4394 0.4632 +55143TIP3 H177036 4.522 1.430 13.808 0.7902 0.4392 0.3235 +55143TIP3 H277037 4.450 1.560 13.838 0.3717 0.4858 -0.8354 +55144TIP3 OH277038 10.193 10.476 12.394 0.2590 0.2060 -0.3059 +55144TIP3 H177039 10.162 10.452 12.481 1.7702 -1.4698 -0.1720 +55144TIP3 H277040 10.288 10.473 12.401 0.4178 1.0072 -1.7729 +55145TIP3 OH277041 5.306 7.536 10.200 0.6749 -0.1310 -0.0606 +55145TIP3 H177042 5.398 7.527 10.224 1.0005 -1.8702 -1.7193 +55145TIP3 H277043 5.269 7.448 10.211 -0.4074 0.2036 -0.8255 +55146TIP3 OH277044 1.568 4.850 11.970 0.0187 0.0540 -0.0823 +55146TIP3 H177045 1.531 4.857 11.882 0.5622 1.5143 -0.2264 +55146TIP3 H277046 1.523 4.918 12.020 -0.3691 -0.8368 0.8188 +55147TIP3 OH277047 5.940 10.245 8.177 0.1508 0.4777 -0.1260 +55147TIP3 H177048 5.926 10.197 8.259 -1.0124 -0.0336 -0.6049 +55147TIP3 H277049 5.867 10.220 8.122 1.6975 -0.3562 -1.9035 +55148TIP3 OH277050 1.702 10.513 13.840 0.0240 0.2670 0.1486 +55148TIP3 H177051 1.682 10.428 13.800 -1.6111 0.4550 0.5301 +55148TIP3 H277052 1.716 10.572 13.766 0.0392 -0.0676 -0.1183 +55149TIP3 OH277053 5.161 5.814 10.928 0.7310 -0.3461 0.4579 +55149TIP3 H177054 5.070 5.807 10.955 -0.0042 1.1338 -1.3929 +55149TIP3 H277055 5.175 5.739 10.870 0.0657 0.4570 -0.7788 +55150TIP3 OH277056 1.437 6.897 7.039 0.5253 -0.3233 0.1496 +55150TIP3 H177057 1.496 6.963 7.076 0.7583 -0.8274 0.7063 +55150TIP3 H277058 1.354 6.943 7.027 0.5661 -0.0267 0.9153 +55151TIP3 OH277059 6.091 10.752 14.097 0.5252 0.1085 -0.0012 +55151TIP3 H177060 6.113 10.692 14.168 0.1837 -0.2804 -0.2166 +55151TIP3 H277061 5.999 10.733 14.078 0.7976 -0.2970 -1.0229 +55152TIP3 OH277062 10.647 1.204 9.365 -0.0288 0.2968 -0.2878 +55152TIP3 H177063 10.679 1.293 9.346 -0.5999 0.5976 0.1274 +55152TIP3 H277064 10.552 1.214 9.373 -0.1993 -0.5273 -1.1414 +55153TIP3 OH277065 10.776 6.133 12.535 -0.3388 -0.2205 -0.1651 +55153TIP3 H177066 10.756 6.087 12.453 -1.1393 -0.4622 0.1545 +55153TIP3 H277067 10.690 6.153 12.573 0.0190 -0.4327 0.7894 +55154TIP3 OH277068 3.304 4.518 10.391 0.2705 0.1074 -0.0498 +55154TIP3 H177069 3.306 4.547 10.300 -1.4081 -1.2240 -0.5752 +55154TIP3 H277070 3.380 4.459 10.399 0.6568 0.5430 -0.4607 +55155TIP3 OH277071 2.883 4.069 12.382 -0.2638 0.7338 -0.3751 +55155TIP3 H177072 2.863 4.132 12.451 1.4261 1.8324 -0.8299 +55155TIP3 H277073 2.802 4.019 12.371 -0.8584 1.1466 1.7317 +55156TIP3 OH277074 1.362 8.040 8.897 0.0541 -0.2583 -0.0799 +55156TIP3 H177075 1.324 8.123 8.926 -0.1515 0.4437 -2.1845 +55156TIP3 H277076 1.286 7.986 8.874 0.2152 -0.6895 0.3911 +55157TIP3 OH277077 9.565 5.712 12.557 -0.5559 -0.2704 0.1837 +55157TIP3 H177078 9.497 5.766 12.597 -0.8040 1.3154 -2.1965 +55157TIP3 H277079 9.517 5.644 12.510 -0.3836 -0.5204 0.3674 +55158TIP3 OH277080 11.594 9.960 8.380 0.2753 -0.0374 0.6597 +55158TIP3 H177081 11.688 9.952 8.394 0.6004 1.6171 -0.3204 +55158TIP3 H277082 11.584 9.966 8.285 -0.5666 1.9293 0.8146 +55159TIP3 OH277083 2.066 5.039 3.771 -0.1291 0.2928 0.2642 +55159TIP3 H177084 2.077 5.045 3.866 0.3241 2.6664 0.1163 +55159TIP3 H277085 1.971 5.034 3.758 -0.1881 -0.1766 0.8265 +55160TIP3 OH277086 2.427 2.955 10.525 0.1627 0.8042 0.1031 +55160TIP3 H177087 2.490 2.923 10.589 -1.7470 1.6261 2.5841 +55160TIP3 H277088 2.372 2.879 10.505 2.1967 -0.0815 -2.5633 +55161TIP3 OH277089 1.202 7.640 14.545 -0.4080 0.2101 -0.4922 +55161TIP3 H177090 1.219 7.546 14.531 -3.1082 -0.5901 0.8823 +55161TIP3 H277091 1.167 7.670 14.461 0.6093 0.0580 -0.9892 +55162TIP3 OH277092 10.389 0.933 12.063 0.2780 -0.4757 0.1800 +55162TIP3 H177093 10.390 0.905 11.972 -1.4264 -0.3100 0.0869 +55162TIP3 H277094 10.410 0.854 12.113 0.7198 -0.6810 -0.3243 +55163TIP3 OH277095 10.232 8.345 10.169 0.4329 -0.5190 -0.7616 +55163TIP3 H177096 10.250 8.306 10.255 -0.3577 -0.8916 -0.7536 +55163TIP3 H277097 10.283 8.292 10.108 -0.7412 -1.7203 -0.7710 +55164TIP3 OH277098 5.741 10.603 20.461 -0.1737 -0.4718 -0.2737 +55164TIP3 H177099 5.706 10.691 20.478 -0.1241 -0.5366 0.1819 +55164TIP3 H277100 5.737 10.560 20.547 -1.5591 -1.3978 -0.7653 +55165TIP3 OH277101 9.552 5.619 9.333 -0.3447 0.2121 -0.2471 +55165TIP3 H177102 9.647 5.616 9.324 -0.3722 0.3232 -0.6203 +55165TIP3 H277103 9.534 5.699 9.381 -0.1942 -0.3061 0.6864 +55166TIP3 OH277104 0.803 3.440 0.753 0.2792 0.5468 0.3474 +55166TIP3 H177105 0.787 3.418 0.662 2.8974 0.3245 -0.1571 +55166TIP3 H277106 0.878 3.500 0.750 1.8673 -1.1608 2.3954 +55167TIP3 OH277107 9.521 3.208 12.949 -0.1891 0.0031 0.2059 +55167TIP3 H177108 9.541 3.241 13.036 0.6817 0.0525 -0.0034 +55167TIP3 H277109 9.430 3.179 12.954 -0.0877 -0.1709 1.1833 +55168TIP3 OH277110 2.084 10.593 8.786 0.2266 -0.1431 0.0643 +55168TIP3 H177111 2.091 10.553 8.699 -0.6164 0.4373 -0.2958 +55168TIP3 H277112 2.174 10.601 8.817 0.4498 -2.1367 0.0941 +55169TIP3 OH277113 9.357 10.864 10.834 0.0876 -0.5373 -0.6220 +55169TIP3 H177114 9.440 10.851 10.880 -0.0390 -0.3366 -0.3322 +55169TIP3 H277115 9.378 10.926 10.765 0.2649 -0.7858 -0.7918 +55170TIP3 OH277116 6.154 0.241 0.374 -0.1027 -0.2600 0.2202 +55170TIP3 H177117 6.156 0.176 0.304 0.4850 0.3710 -0.3656 +55170TIP3 H277118 6.078 0.296 0.355 1.6583 1.7314 -1.6662 +55171TIP3 OH277119 7.170 4.593 15.106 -0.0330 -0.4930 0.4764 +55171TIP3 H177120 7.195 4.593 15.014 0.3726 0.2978 0.5697 +55171TIP3 H277121 7.176 4.502 15.133 1.8123 -0.4959 0.2158 +55172TIP3 OH277122 6.908 7.203 11.281 0.4246 -0.1686 0.6397 +55172TIP3 H177123 6.994 7.219 11.242 -0.0670 0.6240 -0.1405 +55172TIP3 H277124 6.923 7.216 11.375 1.0063 0.6992 0.4447 +55173TIP3 OH277125 9.817 10.136 14.671 0.4298 0.1754 -0.1791 +55173TIP3 H177126 9.899 10.165 14.711 0.3561 0.8301 -0.5034 +55173TIP3 H277127 9.785 10.211 14.621 0.4775 -0.5823 -1.4114 +55174TIP3 OH277128 10.212 1.777 7.695 -0.4808 -0.0233 0.0093 +55174TIP3 H177129 10.175 1.706 7.643 1.3649 -0.8023 -0.3395 +55174TIP3 H277130 10.260 1.830 7.631 -0.9683 0.9435 0.4313 +55175TIP3 OH277131 6.348 6.728 11.708 -0.1055 -0.1103 0.5474 +55175TIP3 H177132 6.314 6.678 11.782 -1.4066 -0.7358 -0.4253 +55175TIP3 H277133 6.302 6.812 11.713 -0.8967 -0.4932 -0.0517 +55176TIP3 OH277134 8.464 8.038 14.001 -0.2991 0.7090 -0.1285 +55176TIP3 H177135 8.543 8.082 14.031 -0.8482 0.0325 2.5753 +55176TIP3 H277136 8.495 7.964 13.948 0.9070 0.4004 0.9702 +55177TIP3 OH277137 8.103 9.309 9.550 0.4280 0.1468 -0.4050 +55177TIP3 H177138 8.024 9.255 9.546 -0.9115 2.0914 -1.5282 +55177TIP3 H277139 8.164 9.258 9.604 -0.8486 -2.3296 -1.1448 +55178TIP3 OH277140 8.774 8.068 12.804 -0.3489 0.0280 0.8522 +55178TIP3 H177141 8.754 7.996 12.744 -1.3055 0.5106 0.5698 +55178TIP3 H277142 8.868 8.061 12.820 -0.4105 -1.2706 0.8085 +55179TIP3 OH277143 0.299 0.101 8.113 -0.3568 0.0931 -0.6254 +55179TIP3 H177144 0.320 0.034 8.178 2.5331 0.2480 -1.2633 +55179TIP3 H277145 0.216 0.139 8.144 -0.7646 -2.0135 1.1281 +55180TIP3 OH277146 9.116 10.440 10.442 0.2459 0.4582 0.4914 +55180TIP3 H177147 9.074 10.396 10.517 0.2099 0.9463 0.7584 +55180TIP3 H277148 9.204 10.460 10.474 1.3686 -2.2059 -0.6601 +55181TIP3 OH277149 3.139 1.057 13.935 -0.3539 -0.3820 -0.1033 +55181TIP3 H177150 3.104 1.130 13.883 -0.7806 -0.5260 -0.0255 +55181TIP3 H277151 3.095 1.065 14.019 0.7335 0.1666 0.4398 +55182TIP3 OH277152 1.335 8.532 15.685 -0.2789 0.0785 -0.2801 +55182TIP3 H177153 1.410 8.474 15.675 0.6850 1.0122 1.1376 +55182TIP3 H277154 1.372 8.620 15.688 -1.1906 0.4610 2.1717 +55183TIP3 OH277155 7.592 10.869 13.549 -0.4346 -0.2182 -0.0208 +55183TIP3 H177156 7.620 10.787 13.588 0.7104 -0.1074 -0.5558 +55183TIP3 H277157 7.673 10.912 13.522 -0.9135 1.6217 1.2781 +55184TIP3 OH277158 10.236 4.611 13.622 0.4121 0.1997 0.0408 +55184TIP3 H177159 10.279 4.694 13.643 -0.1052 0.5594 -0.3105 +55184TIP3 H277160 10.252 4.556 13.699 1.4916 0.3239 -0.0835 +55185TIP3 OH277161 2.228 8.242 14.586 -0.0677 -0.1604 -0.2440 +55185TIP3 H177162 2.193 8.167 14.634 -1.1053 -0.4154 -1.3371 +55185TIP3 H277163 2.284 8.287 14.649 -1.6542 -0.2638 1.3434 +55186TIP3 OH277164 10.404 10.966 11.921 0.1104 0.3917 -0.4092 +55186TIP3 H177165 10.423 11.059 11.909 -1.8649 1.2680 2.1913 +55186TIP3 H277166 10.310 10.959 11.903 0.4953 -1.4379 -1.9553 +55187TIP3 OH277167 0.360 8.333 8.727 0.3278 0.0978 -0.3055 +55187TIP3 H177168 0.329 8.396 8.661 -0.9006 -0.1106 0.0508 +55187TIP3 H277169 0.449 8.361 8.747 -0.2540 1.8451 -0.0269 +55188TIP3 OH277170 6.388 9.142 16.042 -0.2284 0.3634 0.1922 +55188TIP3 H177171 6.325 9.214 16.030 0.7947 1.5410 1.5217 +55188TIP3 H277172 6.385 9.124 16.136 -0.4070 -1.3338 -0.1031 +55189TIP3 OH277173 1.147 9.389 11.978 0.4675 0.6311 -0.2264 +55189TIP3 H177174 1.076 9.387 11.914 0.2408 0.5583 0.0236 +55189TIP3 H277175 1.177 9.480 11.978 -0.1210 0.8328 0.2009 +55190TIP3 OH277176 9.060 9.768 11.928 0.1872 0.0930 0.3676 +55190TIP3 H177177 9.033 9.702 11.865 2.1180 -0.1196 -0.2967 +55190TIP3 H277178 8.996 9.761 11.999 -1.4993 -0.2844 -1.1125 +55191TIP3 OH277179 4.269 1.170 8.613 -0.1713 0.0873 0.0876 +55191TIP3 H177180 4.287 1.089 8.662 2.8776 0.7603 0.2884 +55191TIP3 H277181 4.225 1.141 8.533 -1.1495 -1.4938 1.1425 +55192TIP3 OH277182 9.826 4.683 7.490 -0.0299 0.2453 -1.0160 +55192TIP3 H177183 9.921 4.675 7.497 -0.0328 0.3633 -0.8259 +55192TIP3 H277184 9.812 4.720 7.402 0.2079 1.9262 -0.3906 +55193TIP3 OH277185 6.342 11.325 8.489 -0.2663 -0.0460 0.8544 +55193TIP3 H177186 6.395 11.291 8.417 0.3891 -1.3692 1.9198 +55193TIP3 H277187 6.265 11.362 8.447 0.5681 0.1209 -0.5889 +55194TIP3 OH277188 0.997 2.137 15.228 -0.0242 -0.0051 -0.4689 +55194TIP3 H177189 0.966 2.226 15.211 0.4165 0.6347 1.7726 +55194TIP3 H277190 0.928 2.081 15.194 -1.3184 1.2565 -0.0377 +55195TIP3 OH277191 5.108 1.984 11.545 -0.5850 0.6738 -0.1180 +55195TIP3 H177192 5.022 1.971 11.585 -1.0081 -0.0993 -1.2417 +55195TIP3 H277193 5.107 1.928 11.467 0.2988 1.9763 -1.0997 +55196TIP3 OH277194 3.012 5.838 9.346 -0.8290 0.3911 0.6984 +55196TIP3 H177195 3.052 5.890 9.276 -1.4326 -0.0278 0.0387 +55196TIP3 H277196 3.080 5.833 9.414 -0.0449 0.3437 -0.0764 +55197TIP3 OH277197 6.539 0.420 2.988 -0.0581 0.7391 -0.2274 +55197TIP3 H177198 6.531 0.334 2.947 1.4958 -0.1660 1.2269 +55197TIP3 H277199 6.448 0.449 3.001 -0.6259 -0.8061 -0.5202 +55198TIP3 OH277200 5.013 5.055 9.533 -0.2356 0.6364 -0.0134 +55198TIP3 H177201 5.000 4.987 9.466 -0.5665 -1.3155 1.8991 +55198TIP3 H277202 5.107 5.073 9.530 -0.2610 0.6617 -1.0701 +55199TIP3 OH277203 0.906 10.056 2.529 -0.3876 0.5139 -0.2245 +55199TIP3 H177204 0.967 10.005 2.476 -1.3245 0.9730 -1.8295 +55199TIP3 H277205 0.828 10.000 2.536 -1.0948 1.3315 -1.2591 +55200TIP3 OH277206 8.072 0.174 11.958 0.2618 -0.0179 -0.7381 +55200TIP3 H177207 8.110 0.190 11.871 -2.1852 -0.6005 -1.9948 +55200TIP3 H277208 8.103 0.248 12.010 3.6263 -0.7815 -1.3753 +55201TIP3 OH277209 6.846 6.595 12.980 0.2558 -0.6634 0.5449 +55201TIP3 H177210 6.769 6.551 12.944 -0.1490 2.7707 -3.5747 +55201TIP3 H277211 6.919 6.560 12.929 0.3167 1.1799 -0.7048 +55202TIP3 OH277212 5.763 0.682 22.995 0.0812 -0.3382 0.0551 +55202TIP3 H177213 5.791 0.774 22.989 -1.0442 -0.0486 -1.3228 +55202TIP3 H277214 5.769 0.650 22.905 0.4158 -1.6136 0.5205 +55203TIP3 OH277215 3.472 10.176 13.091 0.6439 -0.5315 -0.5215 +55203TIP3 H177216 3.513 10.215 13.168 0.9529 -0.6812 -0.6075 +55203TIP3 H277217 3.545 10.149 13.036 0.4427 0.8377 -1.5241 +55204TIP3 OH277218 4.106 9.284 10.028 -0.1057 0.2627 -0.4627 +55204TIP3 H177219 4.201 9.281 10.039 0.0112 -3.1344 -1.0688 +55204TIP3 H277220 4.072 9.301 10.116 1.0870 -0.9511 0.2779 +55205TIP3 OH277221 1.961 9.975 10.248 1.3414 -0.2219 -0.1500 +55205TIP3 H177222 2.038 10.016 10.209 1.4992 -0.3717 0.0003 +55205TIP3 H277223 1.914 9.934 10.175 1.3887 -0.1056 -0.2449 +55206TIP3 OH277224 5.398 9.892 10.187 0.1010 -0.0299 -0.3044 +55206TIP3 H177225 5.326 9.926 10.135 0.2628 -1.3874 -1.4515 +55206TIP3 H277226 5.359 9.870 10.272 -0.2365 1.8514 0.0771 +55207TIP3 OH277227 7.840 6.695 10.454 0.2417 0.2492 -0.2181 +55207TIP3 H177228 7.858 6.649 10.536 0.0250 -1.1590 -0.9381 +55207TIP3 H277229 7.875 6.638 10.386 -2.8340 -0.4440 -1.3659 +55208TIP3 OH277230 2.273 6.271 0.867 -0.1577 -0.0212 0.5034 +55208TIP3 H177231 2.231 6.337 0.811 -1.8663 -2.3374 -1.1362 +55208TIP3 H277232 2.265 6.307 0.955 0.6436 2.7518 -0.4149 +55209TIP3 OH277233 7.949 0.986 15.088 -0.0079 -0.5956 -0.4812 +55209TIP3 H177234 7.931 0.964 15.179 0.8305 -0.5195 -0.2830 +55209TIP3 H277235 7.994 1.070 15.093 0.6005 -0.8857 -0.9098 +55210TIP3 OH277236 1.654 6.476 14.529 -0.7123 -0.1436 0.4602 +55210TIP3 H177237 1.653 6.544 14.597 0.2975 -1.0676 1.4360 +55210TIP3 H277238 1.647 6.394 14.578 -4.9596 -0.7877 -0.8006 +55211TIP3 OH277239 7.213 11.192 11.852 0.1494 0.3167 0.1646 +55211TIP3 H177240 7.180 11.154 11.933 0.8376 1.0096 0.7939 +55211TIP3 H277241 7.306 11.207 11.869 -0.0009 1.8226 -0.2305 +55212TIP3 OH277242 2.709 10.411 0.498 -0.2361 0.1143 -0.2154 +55212TIP3 H177243 2.660 10.346 0.549 0.5460 -0.2939 0.0224 +55212TIP3 H277244 2.709 10.376 0.409 -0.1884 0.0123 -0.1750 +55213TIP3 OH277245 1.645 5.868 0.039 0.2874 -0.3724 -0.1808 +55213TIP3 H177246 1.580 5.807 0.003 0.3164 0.0983 -1.0678 +55213TIP3 H277247 1.680 5.913 -0.038 0.1122 0.9147 0.4717 +55214TIP3 OH277248 10.120 5.995 20.203 0.5051 -0.0412 0.1422 +55214TIP3 H177249 10.117 5.971 20.296 1.0990 0.9248 0.4218 +55214TIP3 H277250 10.129 5.911 20.157 -1.2004 -0.6725 0.8466 +55215TIP3 OH277251 2.616 10.576 1.219 -0.7913 0.3880 -0.4284 +55215TIP3 H177252 2.534 10.624 1.234 -1.2386 -0.6917 0.7894 +55215TIP3 H277253 2.678 10.616 1.280 -0.4272 1.1151 -1.2550 +55216TIP3 OH277254 4.318 0.319 13.539 1.1789 -0.5047 0.3395 +55216TIP3 H177255 4.395 0.362 13.501 0.9030 -0.2168 0.0924 +55216TIP3 H277256 4.333 0.226 13.523 2.1853 -0.5865 1.6379 +55217TIP3 OH277257 7.135 1.114 13.068 -0.4735 -0.7497 -0.3113 +55217TIP3 H177258 7.166 1.094 12.980 -1.6881 0.2882 -0.9920 +55217TIP3 H277259 7.078 1.190 13.058 -4.2654 -3.1925 0.6499 +55218TIP3 OH277260 11.164 8.559 9.475 -0.0217 0.4661 -0.2712 +55218TIP3 H177261 11.179 8.601 9.390 0.9631 0.2847 -0.1997 +55218TIP3 H277262 11.139 8.469 9.454 0.4272 0.3619 -0.3689 +55219TIP3 OH277263 3.035 9.116 11.540 -0.0533 0.3162 -0.2066 +55219TIP3 H177264 2.992 9.201 11.552 0.3017 0.5996 -0.8805 +55219TIP3 H277265 3.080 9.124 11.457 -0.6122 -0.7961 -0.6364 +55220TIP3 OH277266 6.444 7.971 12.733 0.3432 -0.0743 0.0671 +55220TIP3 H177267 6.509 8.038 12.710 -0.8891 1.3121 0.5219 +55220TIP3 H277268 6.377 7.978 12.665 -0.9857 0.8388 1.4054 +55221TIP3 OH277269 8.224 6.295 21.138 0.1764 0.5746 -0.1990 +55221TIP3 H177270 8.142 6.337 21.113 0.2392 0.9006 0.1321 +55221TIP3 H277271 8.292 6.347 21.094 0.1515 -0.3261 -1.3196 +55222TIP3 OH277272 9.754 0.225 7.507 0.0070 -0.3130 -0.0587 +55222TIP3 H177273 9.814 0.210 7.434 -1.0569 -0.6624 -0.8880 +55222TIP3 H277274 9.684 0.161 7.494 -0.4784 -0.0089 0.9635 +55223TIP3 OH277275 0.763 3.272 18.821 -0.2668 0.2049 -0.3037 +55223TIP3 H177276 0.845 3.227 18.802 0.3737 0.9882 0.4936 +55223TIP3 H277277 0.744 3.322 18.741 0.4108 0.5627 -0.2490 +55224TIP3 OH277278 11.525 2.838 14.476 0.4036 0.2423 0.1762 +55224TIP3 H177279 11.486 2.907 14.422 -0.1639 1.2344 1.7611 +55224TIP3 H277280 11.526 2.875 14.564 0.7119 -1.5388 0.9655 +55225TIP3 OH277281 1.095 1.331 12.586 0.5578 0.5240 0.2593 +55225TIP3 H177282 1.024 1.386 12.617 0.1321 0.2601 -0.2494 +55225TIP3 H277283 1.062 1.242 12.594 0.2548 0.4717 -1.4190 +55226TIP3 OH277284 0.855 0.728 13.123 -0.6009 -0.0972 -0.0975 +55226TIP3 H177285 0.853 0.823 13.109 0.5680 -0.0481 -0.0053 +55226TIP3 H277286 0.764 0.705 13.138 -1.1520 0.7341 -1.8693 +55227TIP3 OH277287 3.294 4.973 9.071 0.5499 0.0881 -0.0956 +55227TIP3 H177288 3.298 4.975 8.975 -2.4580 1.0730 -0.3143 +55227TIP3 H277289 3.318 4.883 9.094 -1.9149 -1.2341 -2.1194 +55228TIP3 OH277290 10.063 2.625 9.799 0.4256 0.2493 -0.0044 +55228TIP3 H177291 9.993 2.582 9.749 0.3937 -0.5552 0.7322 +55228TIP3 H277292 10.144 2.586 9.767 0.3623 -0.8105 1.0788 +55229TIP3 OH277293 1.116 9.768 2.454 0.2150 0.2755 0.2993 +55229TIP3 H177294 1.065 9.731 2.381 0.2973 -0.2388 0.4970 +55229TIP3 H277295 1.110 9.863 2.442 -0.0037 0.1998 -0.2200 +55230TIP3 OH277296 2.753 9.488 8.774 0.2237 0.2753 -0.0174 +55230TIP3 H177297 2.753 9.430 8.850 0.1055 -0.3243 -0.4633 +55230TIP3 H277298 2.762 9.428 8.699 -1.0181 0.7310 -0.5557 +55231TIP3 OH277299 5.692 2.303 11.037 0.3416 -0.1307 0.2914 +55231TIP3 H177300 5.717 2.230 10.981 1.5879 0.0307 0.6039 +55231TIP3 H277301 5.724 2.279 11.124 -2.7769 -1.0343 1.3350 +55232TIP3 OH277302 4.812 10.213 10.497 -0.0880 -0.3362 -0.6855 +55232TIP3 H177303 4.899 10.248 10.515 -0.3790 -0.4483 1.2125 +55232TIP3 H277304 4.803 10.140 10.558 -1.8939 0.3621 -0.0493 +55233TIP3 OH277305 5.578 0.381 14.516 -0.3130 -0.5726 -0.1651 +55233TIP3 H177306 5.566 0.354 14.425 0.4043 0.3856 -0.5593 +55233TIP3 H277307 5.545 0.471 14.519 -0.7154 -0.7368 0.6281 +55234TIP3 OH277308 8.066 1.113 10.875 0.3048 -0.2820 0.7266 +55234TIP3 H177309 8.081 1.019 10.884 1.0257 -0.0000 2.9186 +55234TIP3 H277310 8.132 1.142 10.812 1.3623 -0.9281 1.5163 +55235TIP3 OH277311 8.640 4.807 12.426 0.1559 -0.4724 -0.1453 +55235TIP3 H177312 8.719 4.844 12.465 1.4950 0.3017 -3.2778 +55235TIP3 H277313 8.578 4.880 12.425 0.6615 -0.0399 -0.8170 +55236TIP3 OH277314 4.548 8.876 14.410 -0.5476 -0.2144 0.3679 +55236TIP3 H177315 4.635 8.886 14.371 -0.0987 -1.3460 1.0224 +55236TIP3 H277316 4.565 8.871 14.504 -0.8872 -3.9220 0.3767 +55237TIP3 OH277317 5.746 11.481 17.503 0.4116 -0.2925 -0.1197 +55237TIP3 H177318 5.798 11.521 17.433 0.5836 -1.0595 -0.4431 +55237TIP3 H277319 5.782 11.518 17.584 1.0459 -0.3416 -0.3735 +55238TIP3 OH277320 5.128 9.821 9.206 0.0943 0.8815 -0.1710 +55238TIP3 H177321 5.140 9.812 9.301 -1.4331 0.6753 0.0330 +55238TIP3 H277322 5.203 9.872 9.177 0.3894 1.2758 1.2178 +55239TIP3 OH277323 1.444 10.736 9.537 0.1879 -0.4367 0.2537 +55239TIP3 H177324 1.405 10.785 9.609 1.8940 0.1591 0.8179 +55239TIP3 H277325 1.446 10.645 9.568 1.4979 -0.0915 1.2788 +55240TIP3 OH277326 9.865 10.761 15.555 -0.4190 0.2234 0.2100 +55240TIP3 H177327 9.908 10.784 15.637 0.4961 -1.6610 0.3069 +55240TIP3 H277328 9.867 10.841 15.504 1.4446 0.7205 0.9868 +55241TIP3 OH277329 0.533 8.642 8.930 -0.1772 0.3011 0.0250 +55241TIP3 H177330 0.555 8.567 8.874 -1.2361 0.4779 -0.6495 +55241TIP3 H277331 0.465 8.689 8.882 -0.5715 0.8843 1.1238 +55242TIP3 OH277332 10.571 2.202 9.329 -0.1960 0.6388 -0.1543 +55242TIP3 H177333 10.618 2.283 9.314 -1.5640 1.6614 0.7911 +55242TIP3 H277334 10.573 2.156 9.245 -0.1074 2.0358 -0.9372 +55243TIP3 OH277335 9.219 8.141 11.131 0.1459 0.1307 -0.2502 +55243TIP3 H177336 9.220 8.225 11.084 0.2680 -0.2475 -0.9426 +55243TIP3 H277337 9.194 8.077 11.065 -0.5451 -0.3033 0.4192 +55244TIP3 OH277338 1.767 6.861 11.295 0.3956 0.4128 -0.1831 +55244TIP3 H177339 1.683 6.865 11.250 0.1188 0.3525 0.3167 +55244TIP3 H277340 1.776 6.770 11.323 0.6581 0.4030 -0.2946 +55245TIP3 OH277341 5.041 8.498 22.041 0.2221 -0.0061 -0.0914 +55245TIP3 H177342 5.133 8.514 22.063 -0.5371 2.5579 1.7477 +55245TIP3 H277343 4.994 8.513 22.123 -2.0138 0.9720 -1.4488 +55246TIP3 OH277344 10.430 3.050 12.759 0.5138 0.4286 0.2053 +55246TIP3 H177345 10.520 3.044 12.726 0.0581 -0.9448 -0.8828 +55246TIP3 H277346 10.418 2.970 12.811 -0.2780 0.2572 -0.2219 +55247TIP3 OH277347 3.545 1.968 22.983 -0.6704 0.1362 -0.2292 +55247TIP3 H177348 3.460 1.936 23.014 0.0716 -2.4417 -0.5430 +55247TIP3 H277349 3.530 1.990 22.891 -0.6979 -1.9940 -0.7964 +55248TIP3 OH277350 9.282 3.068 12.985 0.1157 -0.2918 0.6130 +55248TIP3 H177351 9.296 2.978 13.013 0.8675 -0.2534 0.3813 +55248TIP3 H277352 9.228 3.107 13.054 1.1769 -0.4561 1.5691 +55249TIP3 OH277353 1.246 11.011 13.679 0.4745 0.1314 -0.2775 +55249TIP3 H177354 1.258 11.099 13.644 1.6731 -1.0195 -3.0558 +55249TIP3 H277355 1.184 10.969 13.619 -1.0975 -0.6040 1.7293 +55250TIP3 OH277356 7.746 6.390 23.132 -0.7928 0.3882 0.4789 +55250TIP3 H177357 7.670 6.372 23.077 -0.4815 0.3167 0.0617 +55250TIP3 H277358 7.780 6.303 23.155 -0.0727 0.4093 -0.4298 +55251TIP3 OH277359 10.613 7.247 13.298 0.0257 -0.1044 0.3342 +55251TIP3 H177360 10.682 7.195 13.256 0.7631 1.7465 -0.9132 +55251TIP3 H277361 10.654 7.284 13.376 -0.2389 -0.7099 0.7648 +55252TIP3 OH277362 4.313 2.117 10.036 -0.5778 -0.4554 0.1660 +55252TIP3 H177363 4.348 2.140 10.122 0.3165 0.1641 -0.3374 +55252TIP3 H277364 4.351 2.183 9.977 -1.1149 -0.9141 -0.7061 +55253TIP3 OH277365 11.089 2.524 11.473 -0.0380 -0.1958 -0.0753 +55253TIP3 H177366 11.028 2.488 11.409 -1.0650 -1.4313 1.5315 +55253TIP3 H277367 11.039 2.530 11.554 0.7128 2.9359 0.2925 +55254TIP3 OH277368 0.323 11.474 7.835 0.5243 -0.1001 0.0578 +55254TIP3 H177369 0.277 11.436 7.910 1.2375 -0.3018 0.4069 +55254TIP3 H277370 0.401 11.419 7.825 0.7056 0.2541 -0.4927 +55255TIP3 OH277371 2.703 5.586 8.719 -0.4386 -0.7863 -0.1174 +55255TIP3 H177372 2.731 5.566 8.808 0.1533 -2.5795 -0.6738 +55255TIP3 H277373 2.616 5.626 8.730 -0.5564 -1.3621 1.2401 +55256TIP3 OH277374 9.318 10.498 13.063 0.5568 -0.0736 -0.1725 +55256TIP3 H177375 9.399 10.447 13.056 0.8742 0.2146 1.1064 +55256TIP3 H277376 9.269 10.455 13.133 -0.3281 -0.1432 -0.8296 +55257TIP3 OH277377 9.155 10.087 11.263 -0.1321 0.2605 -0.2588 +55257TIP3 H177378 9.129 9.995 11.264 0.6217 0.0046 -1.4621 +55257TIP3 H277379 9.237 10.089 11.313 0.9178 -0.1157 -1.8814 +55258TIP3 OH277380 11.481 3.496 13.445 -0.2322 -0.0411 -0.2182 +55258TIP3 H177381 11.575 3.515 13.444 -0.2679 0.1324 -0.2415 +55258TIP3 H277382 11.471 3.423 13.384 -0.3283 0.9555 -1.4408 +55259TIP3 OH277383 11.666 5.770 8.415 0.0127 -0.3663 0.2542 +55259TIP3 H177384 11.645 5.813 8.332 0.6064 -2.3893 -1.0062 +55259TIP3 H277385 11.581 5.743 8.451 -0.4021 1.9312 1.1995 +55260TIP3 OH277386 6.352 3.910 13.084 -0.5902 0.1774 -0.0441 +55260TIP3 H177387 6.412 3.984 13.072 0.2181 -0.4075 0.3436 +55260TIP3 H277388 6.334 3.909 13.178 1.6315 -1.7835 0.4558 +55261TIP3 OH277389 4.674 8.048 14.568 0.0290 -0.1802 -0.6446 +55261TIP3 H177390 4.605 8.043 14.502 1.1009 -0.2806 -1.7997 +55261TIP3 H277391 4.679 7.960 14.605 -0.7306 -0.0651 -0.2430 +55262TIP3 OH277392 4.719 0.223 10.421 0.4332 -0.1376 0.2490 +55262TIP3 H177393 4.631 0.250 10.396 0.9717 0.4857 -1.0878 +55262TIP3 H277394 4.724 0.241 10.515 -0.0285 2.2264 -0.1250 +55263TIP3 OH277395 7.184 1.735 14.620 -0.0618 -0.1558 -0.0833 +55263TIP3 H177396 7.216 1.782 14.543 -0.2673 -0.2016 -0.1982 +55263TIP3 H277397 7.219 1.646 14.609 -0.9979 -0.4660 -0.6969 +55264TIP3 OH277398 9.513 11.226 14.714 0.5279 0.2705 -0.0010 +55264TIP3 H177399 9.493 11.209 14.622 1.4467 -0.4782 -0.0767 +55264TIP3 H277400 9.523 11.321 14.719 -1.0322 0.4832 -0.3439 +55265TIP3 OH277401 7.156 11.518 11.403 0.4830 0.1206 0.0064 +55265TIP3 H177402 7.103 11.444 11.433 0.3589 0.5631 0.9264 +55265TIP3 H277403 7.216 11.535 11.476 -0.1823 1.5701 0.2555 +55266TIP3 OH277404 9.816 7.778 8.762 -0.1313 0.0991 0.2810 +55266TIP3 H177405 9.842 7.712 8.697 1.1457 -0.0944 0.9452 +55266TIP3 H277406 9.810 7.860 8.713 -0.4057 -0.2718 -0.3076 +55267TIP3 OH277407 1.800 0.466 11.434 0.2616 -0.0083 0.5058 +55267TIP3 H177408 1.870 0.487 11.373 0.3121 0.1308 0.6104 +55267TIP3 H277409 1.747 0.546 11.438 0.0615 -0.1318 0.3795 +55268TIP3 OH277410 0.608 8.938 14.436 0.0617 -0.3123 -0.3899 +55268TIP3 H177411 0.549 9.009 14.413 -0.5053 0.8227 3.6763 +55268TIP3 H277412 0.686 8.981 14.470 0.3023 -1.5984 0.8034 +55269TIP3 OH277413 3.218 4.775 9.794 -0.2377 0.5567 0.4489 +55269TIP3 H177414 3.268 4.843 9.839 0.4161 -0.6185 1.6116 +55269TIP3 H277415 3.233 4.696 9.848 -1.6872 -0.2925 -0.3379 +55270TIP3 OH277416 3.350 2.884 13.104 0.1043 -0.3325 0.2967 +55270TIP3 H177417 3.333 2.948 13.035 0.9046 0.0238 0.4275 +55270TIP3 H277418 3.427 2.916 13.149 -0.0170 -0.9182 0.9427 +55271TIP3 OH277419 6.165 3.724 8.091 0.1099 0.1734 -0.0449 +55271TIP3 H177420 6.257 3.748 8.104 -0.0468 -0.3636 2.7562 +55271TIP3 H277421 6.125 3.739 8.176 -1.7731 -2.3366 -0.3814 +55272TIP3 OH277422 2.174 5.271 8.841 0.7484 -0.4107 0.3141 +55272TIP3 H177423 2.089 5.270 8.886 0.1913 -3.4140 -0.5758 +55272TIP3 H277424 2.238 5.284 8.911 -0.3470 0.9558 1.1248 +55273TIP3 OH277425 10.094 10.180 10.607 -0.0126 0.1590 0.9521 +55273TIP3 H177426 10.185 10.158 10.588 0.2310 1.4018 0.5561 +55273TIP3 H277427 10.054 10.194 10.521 -0.6636 -0.6485 1.1095 +55274TIP3 OH277428 3.363 5.462 12.703 -0.2698 -0.6189 0.2015 +55274TIP3 H177429 3.381 5.396 12.636 -0.6450 -0.3566 -0.1678 +55274TIP3 H277430 3.316 5.414 12.772 0.5781 -0.9994 0.5247 +55275TIP3 OH277431 2.772 4.196 12.004 -0.7185 -0.2029 0.2850 +55275TIP3 H177432 2.846 4.137 11.994 -0.1429 0.2865 1.4265 +55275TIP3 H277433 2.755 4.229 11.916 -1.5590 -2.5996 -0.5288 +55276TIP3 OH277434 7.471 5.846 13.547 0.0185 -0.2111 0.5069 +55276TIP3 H177435 7.434 5.904 13.480 -0.5310 -2.5432 -1.3646 +55276TIP3 H277436 7.557 5.822 13.513 -0.6244 -2.1188 0.1008 +55277TIP3 OH277437 10.235 11.080 11.673 0.2135 0.2698 -0.0827 +55277TIP3 H177438 10.211 10.990 11.693 3.2807 -0.6451 0.0972 +55277TIP3 H277439 10.242 11.123 11.759 -1.1719 0.6891 -0.1644 +55278TIP3 OH277440 0.056 9.446 13.358 -0.3450 0.2786 0.0429 +55278TIP3 H177441 0.137 9.444 13.409 -0.5490 -0.5508 0.3440 +55278TIP3 H277442 0.069 9.381 13.288 0.3467 2.1178 -1.6452 +55279TIP3 OH277443 6.872 5.985 8.501 -0.2193 0.1341 -0.8034 +55279TIP3 H177444 6.866 5.931 8.581 -0.5363 0.4421 -0.6162 +55279TIP3 H277445 6.948 5.951 8.455 0.0633 0.0576 -0.2870 +55280TIP3 OH277446 6.733 10.836 14.074 0.4076 -0.3352 0.0456 +55280TIP3 H177447 6.691 10.869 14.154 1.1537 1.1347 -0.1370 +55280TIP3 H277448 6.818 10.804 14.104 0.4707 -0.2754 -0.0715 +55281TIP3 OH277449 4.723 11.208 0.462 0.4346 -0.0660 0.3381 +55281TIP3 H177450 4.766 11.122 0.456 1.7116 0.5554 0.4402 +55281TIP3 H277451 4.647 11.192 0.518 0.6112 -1.1492 0.2978 +55282TIP3 OH277452 7.455 1.523 15.945 -0.1418 -0.2325 -0.5793 +55282TIP3 H177453 7.549 1.509 15.933 0.2297 1.2286 0.3753 +55282TIP3 H277454 7.449 1.590 16.013 -1.8761 -0.1204 -0.7961 +55283TIP3 OH277455 1.702 0.930 10.436 -0.6449 0.2043 -0.5343 +55283TIP3 H177456 1.796 0.920 10.449 -0.7544 0.1033 0.2273 +55283TIP3 H277457 1.663 0.899 10.518 -1.4234 -1.4047 -1.4562 +55284TIP3 OH277458 7.831 3.250 14.305 0.6632 -0.4702 -0.2500 +55284TIP3 H177459 7.819 3.247 14.210 -0.4889 1.3031 -0.2094 +55284TIP3 H277460 7.825 3.159 14.333 0.9029 -1.0114 -1.8548 +55285TIP3 OH277461 9.440 6.356 7.885 -0.1874 -0.0188 0.2846 +55285TIP3 H177462 9.421 6.322 7.798 -0.4525 -0.7907 0.6417 +55285TIP3 H277463 9.356 6.354 7.931 0.1201 -0.4568 0.8406 +55286TIP3 OH277464 9.043 0.998 13.059 0.3710 0.5472 0.0529 +55286TIP3 H177465 9.001 0.945 13.128 -0.4426 -1.1753 -1.6754 +55286TIP3 H277466 8.997 1.081 13.061 -0.9996 -0.1863 0.3136 +55287TIP3 OH277467 0.802 7.911 7.992 0.1988 0.3323 0.1060 +55287TIP3 H177468 0.713 7.909 7.958 -0.2557 -1.3462 1.2535 +55287TIP3 H277469 0.842 7.830 7.960 1.2389 0.9575 -0.2091 +55288TIP3 OH277470 1.859 2.641 11.389 0.9482 -0.0124 0.5595 +55288TIP3 H177471 1.775 2.666 11.427 -0.1625 -2.5530 -0.0445 +55288TIP3 H277472 1.909 2.604 11.462 -0.3175 -2.8016 0.1065 +55289TIP3 OH277473 4.503 9.662 13.726 -0.1073 -0.0663 -0.5505 +55289TIP3 H177474 4.545 9.742 13.757 1.6221 -0.8756 -0.6896 +55289TIP3 H277475 4.513 9.665 13.631 -1.6926 0.4103 -0.7316 +55290TIP3 OH277476 6.076 6.560 3.307 0.7024 -0.3466 0.0370 +55290TIP3 H177477 6.028 6.608 3.375 -0.1805 -0.0715 -0.7517 +55290TIP3 H277478 6.161 6.540 3.346 0.5265 0.5606 0.9064 +55291TIP3 OH277479 7.116 7.828 11.311 0.4802 -0.2762 0.2189 +55291TIP3 H177480 7.201 7.838 11.352 2.3142 -0.2147 -3.2566 +55291TIP3 H277481 7.111 7.899 11.247 -0.6956 -2.0945 -1.8912 +55292TIP3 OH277482 7.401 3.425 12.274 -0.9992 0.7445 0.4673 +55292TIP3 H177483 7.361 3.346 12.237 -0.6887 0.0731 1.5113 +55292TIP3 H277484 7.370 3.496 12.219 0.9868 -0.3958 -2.3206 +55293TIP3 OH277485 6.261 11.278 16.808 -0.4089 0.0176 -0.2763 +55293TIP3 H177486 6.302 11.328 16.878 -0.8479 -0.3458 0.2497 +55293TIP3 H277487 6.206 11.341 16.762 -1.2053 -0.0293 0.5763 +55294TIP3 OH277488 10.972 3.796 22.837 0.0300 0.6081 0.1013 +55294TIP3 H177489 11.028 3.818 22.912 2.1360 1.4844 -1.6136 +55294TIP3 H277490 10.911 3.869 22.830 1.4653 1.8079 -0.4740 +55295TIP3 OH277491 1.471 3.327 9.486 -0.1627 -0.6662 -0.3272 +55295TIP3 H177492 1.421 3.253 9.454 0.7698 -1.8604 0.8547 +55295TIP3 H277493 1.535 3.345 9.417 -0.7818 -0.5391 -0.8813 +55296TIP3 OH277494 4.313 0.822 18.726 0.2865 -0.3869 0.4362 +55296TIP3 H177495 4.370 0.805 18.650 3.4729 5.1911 1.0225 +55296TIP3 H277496 4.237 0.867 18.689 1.7604 2.1769 0.2143 +55297TIP3 OH277497 10.725 7.950 10.924 -0.7333 -0.1732 -0.0827 +55297TIP3 H177498 10.704 7.930 11.015 2.1312 -1.3816 0.3930 +55297TIP3 H277499 10.675 7.886 10.874 -0.4987 -1.0614 0.7853 +55298TIP3 OH277500 10.842 0.344 12.719 0.3335 0.6227 -0.6853 +55298TIP3 H177501 10.850 0.437 12.697 0.8416 0.7861 0.1614 +55298TIP3 H277502 10.871 0.298 12.640 -0.0429 1.1761 -1.1583 +55299TIP3 OH277503 8.534 2.619 9.128 -0.2139 0.4626 -0.1632 +55299TIP3 H177504 8.502 2.530 9.137 0.2339 0.4866 2.7167 +55299TIP3 H277505 8.620 2.610 9.086 0.6162 -0.7040 1.6573 +55300TIP3 OH277506 0.704 9.843 9.583 0.3661 0.2055 0.1300 +55300TIP3 H177507 0.682 9.751 9.571 0.1601 0.1310 0.9923 +55300TIP3 H277508 0.628 9.880 9.629 0.7324 0.6432 0.3928 +55301TIP3 OH277509 4.803 1.151 10.299 0.1806 -0.1490 -0.1323 +55301TIP3 H177510 4.734 1.209 10.331 -0.3466 -1.1703 0.6616 +55301TIP3 H277511 4.838 1.109 10.378 1.7453 0.3643 -0.5138 +55302TIP3 OH277512 5.627 2.015 14.963 -0.0990 -0.0443 -0.0095 +55302TIP3 H177513 5.706 1.974 14.996 -1.4001 -1.5891 1.3158 +55302TIP3 H277514 5.584 1.947 14.911 -0.8488 0.5985 -0.2534 +55303TIP3 OH277515 8.870 0.014 1.092 0.4394 0.0785 0.5051 +55303TIP3 H177516 8.924 0.091 1.107 1.4374 -0.3123 -0.8434 +55303TIP3 H277517 8.792 0.028 1.145 0.5917 2.0145 0.2724 +55304TIP3 OH277518 5.922 6.637 11.385 0.2313 -0.0875 -0.4443 +55304TIP3 H177519 5.904 6.543 11.374 1.1274 -0.6013 1.9244 +55304TIP3 H277520 6.003 6.651 11.335 0.9279 -0.9536 0.3858 +55305TIP3 OH277521 3.524 1.681 11.703 -0.3423 -0.3840 -0.0292 +55305TIP3 H177522 3.589 1.613 11.688 -0.2279 -0.1303 -0.7418 +55305TIP3 H277523 3.469 1.679 11.625 0.4938 1.2363 -0.7189 +55306TIP3 OH277524 10.948 9.684 13.841 0.1043 0.4685 0.3637 +55306TIP3 H177525 10.976 9.691 13.933 -0.3159 1.6077 0.4143 +55306TIP3 H277526 10.923 9.773 13.817 -1.1858 -0.0895 -0.4126 +55307TIP3 OH277527 8.651 6.420 10.798 0.1542 0.3969 -0.0067 +55307TIP3 H177528 8.735 6.420 10.846 0.1810 0.1664 -0.0556 +55307TIP3 H277529 8.645 6.509 10.763 0.4373 0.3819 -0.1034 +55308TIP3 OH277530 3.967 3.566 8.754 0.1493 0.1130 -0.3243 +55308TIP3 H177531 4.008 3.628 8.815 -0.2511 -0.0924 0.1629 +55308TIP3 H277532 3.879 3.553 8.789 0.6918 -1.8509 0.4382 +55309TIP3 OH277533 3.677 6.052 9.746 0.2412 0.0929 0.6149 +55309TIP3 H177534 3.767 6.021 9.754 0.1771 -0.9622 -1.8743 +55309TIP3 H277535 3.624 5.974 9.762 -0.2245 0.5286 1.2449 +55310TIP3 OH277536 4.133 6.242 0.294 -0.2686 0.2787 1.0171 +55310TIP3 H177537 4.219 6.206 0.313 -0.1166 0.9313 1.5902 +55310TIP3 H277538 4.073 6.192 0.348 -0.3351 -0.5587 0.1996 +55311TIP3 OH277539 8.460 2.572 22.644 -0.2921 -0.4392 -0.8983 +55311TIP3 H177540 8.544 2.613 22.663 0.5388 -2.8184 1.0839 +55311TIP3 H277541 8.413 2.637 22.592 2.5513 1.1739 -1.6750 +55312TIP3 OH277542 9.276 10.250 15.141 -0.1614 0.3521 0.1404 +55312TIP3 H177543 9.212 10.293 15.083 0.6070 -1.1662 -1.9430 +55312TIP3 H277544 9.236 10.166 15.162 -0.2000 0.6820 1.4961 +55313TIP3 OH277545 3.884 0.187 13.852 0.1957 -0.0393 -0.0533 +55313TIP3 H177546 3.872 0.278 13.823 0.6127 0.0442 0.0342 +55313TIP3 H277547 3.951 0.153 13.793 0.9580 0.0914 0.7272 +55314TIP3 OH277548 0.432 3.772 13.437 0.2463 0.1937 -0.1335 +55314TIP3 H177549 0.440 3.677 13.446 -0.2654 0.1752 0.1747 +55314TIP3 H277550 0.388 3.800 13.518 0.6730 0.7296 -0.0793 +55315TIP3 OH277551 3.985 4.728 8.422 0.3105 -0.3988 0.4426 +55315TIP3 H177552 4.004 4.664 8.354 0.2840 0.0913 -0.0376 +55315TIP3 H277553 4.013 4.812 8.385 -0.4067 -0.0162 0.7365 +55316TIP3 OH277554 7.558 11.067 10.723 -0.7112 -0.8245 -0.0934 +55316TIP3 H177555 7.526 11.087 10.811 0.0691 -0.7902 0.1988 +55316TIP3 H277556 7.608 11.145 10.697 -0.9771 -0.8169 -0.5835 +55317TIP3 OH277557 4.869 3.739 11.009 -0.1370 0.0662 0.0488 +55317TIP3 H177558 4.829 3.738 11.097 -0.6569 0.6479 -0.1755 +55317TIP3 H277559 4.880 3.646 10.988 2.1652 -0.1178 1.6756 +55318TIP3 OH277560 10.215 9.897 1.539 0.1302 0.2359 -0.0969 +55318TIP3 H177561 10.277 9.882 1.611 0.0311 -0.6631 -0.1916 +55318TIP3 H277562 10.165 9.815 1.533 -0.7549 0.7742 -0.3295 +55319TIP3 OH277563 1.837 10.177 7.718 -0.5175 1.3643 0.4339 +55319TIP3 H177564 1.805 10.246 7.661 0.1638 1.5742 0.2946 +55319TIP3 H277565 1.924 10.156 7.684 -1.2630 -0.5992 -0.4483 +55320TIP3 OH277566 1.060 7.892 21.666 -0.1058 0.5522 -0.2102 +55320TIP3 H177567 1.095 7.978 21.690 0.5098 -0.2571 2.0022 +55320TIP3 H277568 1.008 7.866 21.742 1.5862 -2.0106 0.1758 +55321TIP3 OH277569 0.869 5.257 11.139 0.4690 -0.1419 -0.1584 +55321TIP3 H177570 0.774 5.243 11.142 0.1232 1.8726 -0.5717 +55321TIP3 H277571 0.885 5.294 11.052 1.2026 2.1792 0.8865 +55322TIP3 OH277572 5.431 1.935 17.150 0.4013 0.1322 -0.0731 +55322TIP3 H177573 5.402 2.025 17.162 0.0180 0.3840 -2.2939 +55322TIP3 H277574 5.525 1.942 17.136 0.1883 0.3956 -1.5638 +55323TIP3 OH277575 11.101 3.123 12.804 0.0355 -0.2024 0.2310 +55323TIP3 H177576 11.033 3.055 12.799 2.2177 -2.4882 -0.1046 +55323TIP3 H277577 11.070 3.183 12.873 -2.2664 -1.1645 0.1175 +55324TIP3 OH277578 2.733 0.425 9.187 -0.4687 -0.0197 0.1073 +55324TIP3 H177579 2.819 0.382 9.181 -0.5397 -0.3424 1.2886 +55324TIP3 H277580 2.750 0.505 9.236 -1.2377 -1.2877 2.6006 +55325TIP3 OH277581 2.392 2.092 8.755 -0.0425 0.0306 -0.3506 +55325TIP3 H177582 2.336 2.025 8.716 -0.1790 -0.5715 0.8265 +55325TIP3 H277583 2.335 2.137 8.817 0.1804 0.9235 -0.7823 +55326TIP3 OH277584 8.454 11.262 2.949 -0.4759 0.2418 0.1286 +55326TIP3 H177585 8.365 11.250 2.983 -0.8363 0.2903 -0.7771 +55326TIP3 H277586 8.510 11.217 3.013 -1.0510 1.0179 1.2047 +55327TIP3 OH277587 11.530 6.139 11.071 -0.4836 0.4327 -0.0813 +55327TIP3 H177588 11.531 6.184 11.155 -0.5528 -1.4421 0.9771 +55327TIP3 H277589 11.447 6.164 11.031 -1.6266 -0.6200 1.5546 +55328TIP3 OH277590 11.267 9.679 11.193 -0.3445 -0.3098 0.2916 +55328TIP3 H177591 11.307 9.599 11.161 0.7887 0.7485 -1.0877 +55328TIP3 H277592 11.219 9.714 11.118 -0.3978 0.5598 0.7158 +55329TIP3 OH277593 4.349 3.893 14.819 -0.2000 0.1721 -0.4616 +55329TIP3 H177594 4.285 3.936 14.876 0.7416 0.3207 0.5156 +55329TIP3 H277595 4.297 3.862 14.745 -1.2423 1.1953 -0.2082 +55330TIP3 OH277596 3.826 3.706 13.991 -0.1904 -0.2205 0.0276 +55330TIP3 H177597 3.736 3.720 14.018 -0.9350 -0.9214 -1.9017 +55330TIP3 H277598 3.822 3.632 13.930 1.3859 0.9666 -1.6276 +55331TIP3 OH277599 9.653 2.178 16.455 0.6547 0.2214 -0.3030 +55331TIP3 H177600 9.590 2.183 16.383 -0.1600 0.5368 0.4127 +55331TIP3 H277601 9.624 2.103 16.507 1.3359 -0.1070 -0.3974 +55332TIP3 OH277602 1.753 8.830 9.061 0.0382 -0.6337 -0.0905 +55332TIP3 H177603 1.725 8.921 9.073 0.3864 -0.7672 2.0472 +55332TIP3 H277604 1.700 8.780 9.123 1.6066 -1.5373 0.5805 +55333TIP3 OH277605 3.041 8.422 15.162 -0.1589 -0.9027 -0.2796 +55333TIP3 H177606 3.040 8.335 15.201 -1.4481 -1.4138 -1.4039 +55333TIP3 H277607 3.040 8.482 15.237 -0.8836 -1.8481 0.4827 +55334TIP3 OH277608 9.933 6.875 1.869 -0.0347 -0.1668 -0.1199 +55334TIP3 H177609 10.013 6.885 1.921 -0.2984 0.4166 0.1818 +55334TIP3 H277610 9.913 6.782 1.874 1.2797 -0.5464 -1.1779 +55335TIP3 OH277611 8.797 10.219 11.360 0.4421 0.1218 0.1724 +55335TIP3 H177612 8.721 10.193 11.413 1.5064 -1.3437 1.0687 +55335TIP3 H277613 8.787 10.171 11.278 -0.3628 1.1244 -0.3396 +55336TIP3 OH277614 5.303 1.120 14.098 0.0821 -0.1544 0.1308 +55336TIP3 H177615 5.278 1.043 14.150 3.4007 -0.5504 1.4471 +55336TIP3 H277616 5.300 1.192 14.161 1.4672 -0.1349 0.2125 +55337TIP3 OH277617 1.324 0.191 9.052 -0.2793 -0.4407 0.1591 +55337TIP3 H177618 1.330 0.134 9.128 -1.2566 -0.7376 0.0298 +55337TIP3 H277619 1.413 0.196 9.018 0.7335 1.7159 2.7662 +55338TIP3 OH277620 4.756 9.415 20.699 -0.0859 0.0092 0.0924 +55338TIP3 H177621 4.756 9.465 20.618 -1.5306 -3.4670 -2.3241 +55338TIP3 H277622 4.829 9.355 20.690 -0.8844 -1.1218 0.8500 +55339TIP3 OH277623 9.235 0.944 8.613 -0.9593 0.4379 0.1222 +55339TIP3 H177624 9.265 0.893 8.537 -3.3636 -2.0661 0.6640 +55339TIP3 H277625 9.314 0.982 8.650 0.6739 -0.8540 -1.8388 +55340TIP3 OH277626 8.182 8.307 8.700 -0.1926 -0.6651 -0.0869 +55340TIP3 H177627 8.234 8.229 8.719 -0.5037 -0.9271 -0.3056 +55340TIP3 H277628 8.151 8.294 8.610 -0.9209 -0.6752 0.1617 +55341TIP3 OH277629 11.101 4.278 14.319 -0.2910 0.0982 -0.8962 +55341TIP3 H177630 11.150 4.255 14.398 -2.8906 -0.1702 0.7670 +55341TIP3 H277631 11.124 4.210 14.256 2.5894 0.8549 -0.7954 +55342TIP3 OH277632 1.690 1.672 23.228 -0.2945 -0.0343 -0.0527 +55342TIP3 H177633 1.687 1.603 23.294 3.3891 1.8574 2.4212 +55342TIP3 H277634 1.777 1.665 23.189 -2.2443 -1.0134 -4.9495 +55343TIP3 OH277635 5.410 8.904 9.589 -0.7893 0.3515 -0.0021 +55343TIP3 H177636 5.494 8.939 9.616 -1.8676 1.7993 1.7178 +55343TIP3 H277637 5.410 8.911 9.493 -0.1541 3.3203 0.1287 +55344TIP3 OH277638 4.313 10.960 10.038 -0.0896 -0.4713 0.1499 +55344TIP3 H177639 4.313 11.055 10.054 3.8671 -0.3052 0.0553 +55344TIP3 H277640 4.305 10.921 10.125 -1.0178 -0.0943 0.2503 +55345TIP3 OH277641 9.619 6.172 10.559 0.2597 -0.0682 0.0027 +55345TIP3 H177642 9.679 6.117 10.510 -0.4632 -0.8192 -0.0699 +55345TIP3 H277643 9.548 6.192 10.498 -0.2241 -0.3093 0.4634 +55346TIP3 OH277644 8.299 4.897 13.072 0.0742 -0.4034 0.1627 +55346TIP3 H177645 8.232 4.837 13.040 -0.2639 -1.2795 2.3346 +55346TIP3 H277646 8.382 4.858 13.046 -0.1852 -1.0444 0.2955 +55347TIP3 OH277647 0.893 10.947 20.361 -0.3980 -0.4656 0.3329 +55347TIP3 H177648 0.985 10.960 20.384 -0.3794 -1.8236 1.1369 +55347TIP3 H277649 0.893 10.864 20.312 -1.1002 -0.0886 -0.3186 +55348TIP3 OH277650 1.113 5.219 10.682 0.4593 0.4477 -0.2230 +55348TIP3 H177651 1.205 5.234 10.705 0.6387 -1.5041 0.5152 +55348TIP3 H277652 1.116 5.178 10.596 0.3549 -0.3386 0.1371 +55349TIP3 OH277653 4.422 7.291 12.590 0.3000 0.1090 0.0736 +55349TIP3 H177654 4.479 7.221 12.623 -0.2664 0.7148 2.5367 +55349TIP3 H277655 4.340 7.248 12.570 0.0279 0.0036 1.3623 +55350TIP3 OH277656 7.675 2.329 13.233 0.0395 -0.4012 -0.0603 +55350TIP3 H177657 7.751 2.354 13.285 0.6057 -1.7220 -0.2184 +55350TIP3 H277658 7.607 2.392 13.257 0.1933 -1.1027 2.4635 +55351TIP3 OH277659 3.645 0.351 9.189 -0.1303 -0.3648 0.5747 +55351TIP3 H177660 3.655 0.360 9.094 0.1355 -2.7847 0.3261 +55351TIP3 H277661 3.552 0.365 9.205 -0.2337 -0.2597 -0.0806 +55352TIP3 OH277662 6.143 10.061 2.832 0.1859 0.2442 0.5196 +55352TIP3 H177663 6.209 10.030 2.893 -0.1107 -0.0292 0.7044 +55352TIP3 H277664 6.165 10.018 2.749 0.5033 0.5025 0.4707 +55353TIP3 OH277665 6.840 6.913 10.348 0.7457 0.2363 -0.3760 +55353TIP3 H177666 6.816 6.919 10.441 -0.0852 1.1727 -0.6390 +55353TIP3 H277667 6.760 6.885 10.304 0.9251 0.5420 -0.9071 +55354TIP3 OH277668 2.174 4.385 22.248 -0.4200 -0.1381 0.1090 +55354TIP3 H177669 2.124 4.417 22.173 -1.4778 -1.4016 0.2374 +55354TIP3 H277670 2.265 4.393 22.221 -0.6504 2.2045 -0.1361 +55355TIP3 OH277671 11.150 3.923 8.373 -0.0695 -0.3073 -0.2129 +55355TIP3 H177672 11.113 3.956 8.291 -1.7342 -0.1910 0.5571 +55355TIP3 H277673 11.158 4.001 8.428 -1.3912 -0.7329 0.6260 +55356TIP3 OH277674 2.909 11.274 14.540 -0.0251 -0.4991 0.7061 +55356TIP3 H177675 2.895 11.368 14.535 0.9789 -0.4014 -0.8113 +55356TIP3 H277676 2.997 11.261 14.506 -0.6219 -2.0918 -0.3636 +55357TIP3 OH277677 5.282 8.014 12.471 0.3806 -0.6233 0.1355 +55357TIP3 H177678 5.333 8.093 12.454 -0.1322 -0.5702 -1.2843 +55357TIP3 H277679 5.272 8.012 12.566 2.1847 -0.1221 0.3676 +55358TIP3 OH277680 1.318 10.894 22.027 0.0610 -0.3208 -0.5945 +55358TIP3 H177681 1.240 10.867 22.076 -2.0523 2.2277 -2.2766 +55358TIP3 H277682 1.310 10.848 21.943 -0.6351 1.2418 -1.4205 +55359TIP3 OH277683 1.493 7.217 22.714 -0.0025 0.5333 0.2319 +55359TIP3 H177684 1.421 7.159 22.741 -0.4346 1.5627 1.3541 +55359TIP3 H277685 1.478 7.233 22.621 -3.0837 3.2011 1.0273 +55360TIP3 OH277686 3.505 6.742 8.107 -0.3529 0.6300 -0.5652 +55360TIP3 H177687 3.423 6.782 8.135 0.7482 2.4839 0.1896 +55360TIP3 H277688 3.570 6.812 8.116 0.7690 0.2966 -4.3158 +55361TIP3 OH277689 5.817 10.637 17.920 0.0122 -0.0222 0.5992 +55361TIP3 H177690 5.731 10.615 17.885 -0.5387 0.6044 1.5292 +55361TIP3 H277691 5.878 10.610 17.851 -0.8498 -1.2557 0.2711 +55362TIP3 OH277692 10.755 9.276 2.872 0.5321 0.6528 -0.6337 +55362TIP3 H177693 10.850 9.287 2.876 0.2575 4.3370 -0.1917 +55362TIP3 H277694 10.721 9.343 2.932 -2.3589 -0.1145 -1.2576 +55363TIP3 OH277695 8.591 7.142 8.060 0.0480 0.0152 0.2208 +55363TIP3 H177696 8.540 7.067 8.031 -1.2557 0.6280 0.8106 +55363TIP3 H277697 8.577 7.145 8.155 1.0918 0.2823 0.3827 +55364TIP3 OH277698 3.090 7.535 9.689 0.1754 -0.4720 0.1608 +55364TIP3 H177699 3.179 7.507 9.710 0.3573 -0.9403 -1.1352 +55364TIP3 H277700 3.054 7.566 9.772 2.7184 3.0059 0.2167 +55365TIP3 OH277701 9.101 6.846 13.209 0.0243 0.0552 0.2951 +55365TIP3 H177702 9.020 6.876 13.249 0.1969 -1.5064 1.9106 +55365TIP3 H277703 9.073 6.780 13.145 0.0646 -2.0596 2.3486 +55366TIP3 OH277704 9.032 8.546 14.330 -0.2499 0.2715 0.0050 +55366TIP3 H177705 9.036 8.466 14.382 -1.0768 -0.1013 -0.4921 +55366TIP3 H277706 8.942 8.551 14.299 -0.2525 1.4982 0.1723 +55367TIP3 OH277707 10.699 5.870 3.300 -0.2713 -0.2524 0.0555 +55367TIP3 H177708 10.616 5.846 3.260 -0.7001 -0.0044 0.7729 +55367TIP3 H277709 10.765 5.823 3.249 -0.4572 2.4718 -3.0663 +55368TIP3 OH277710 4.954 3.324 7.576 -0.2335 0.2208 0.6410 +55368TIP3 H177711 4.891 3.279 7.520 0.2352 -0.2384 0.4753 +55368TIP3 H277712 4.905 3.399 7.612 -1.6942 -1.5381 2.5853 +55369TIP3 OH277713 10.431 3.387 12.463 -0.6291 -0.0897 0.2651 +55369TIP3 H177714 10.360 3.388 12.399 -0.7020 0.2900 0.3472 +55369TIP3 H277715 10.392 3.353 12.543 -0.2746 -1.6005 -0.1831 +55370TIP3 OH277716 9.646 5.956 1.437 0.1122 0.3336 0.3428 +55370TIP3 H177717 9.684 5.973 1.351 -0.1258 -1.0936 -0.0813 +55370TIP3 H277718 9.715 5.977 1.499 0.3943 1.0679 -0.2112 +55371TIP3 OH277719 1.333 4.234 19.561 -0.6691 -0.1602 -0.3008 +55371TIP3 H177720 1.294 4.317 19.588 -0.6049 -0.4520 0.7418 +55371TIP3 H277721 1.427 4.254 19.552 -0.5118 -0.3050 0.8264 +55372TIP3 OH277722 7.804 4.582 12.011 -0.1952 -0.3423 -0.8402 +55372TIP3 H177723 7.783 4.498 12.052 1.9133 -0.8787 -0.7471 +55372TIP3 H277724 7.831 4.638 12.083 0.1327 -0.1481 -1.1144 +55373TIP3 OH277725 6.721 8.034 10.378 0.0521 -0.3232 0.1684 +55373TIP3 H177726 6.682 8.024 10.291 -0.4485 0.7392 0.2523 +55373TIP3 H277727 6.812 8.008 10.366 0.8283 2.6752 -1.4577 +55374TIP3 OH277728 8.048 1.035 12.054 0.2592 -0.3707 0.2442 +55374TIP3 H177729 8.016 0.974 12.121 -3.6021 -0.9219 -1.8004 +55374TIP3 H277730 8.082 1.109 12.103 0.4052 -1.9971 2.7926 +55375TIP3 OH277731 8.668 3.261 8.222 0.2576 -0.1189 -0.1914 +55375TIP3 H177732 8.713 3.264 8.138 -1.3464 -0.2037 -1.0954 +55375TIP3 H277733 8.588 3.312 8.208 -1.1382 -1.9664 0.5819 +55376TIP3 OH277734 11.658 4.446 14.828 -0.1099 -0.1028 -0.2252 +55376TIP3 H177735 11.606 4.526 14.841 0.3304 -0.0390 1.3053 +55376TIP3 H277736 11.606 4.394 14.766 -0.0394 1.6721 -1.8510 +55377TIP3 OH277737 5.317 9.820 19.837 0.4574 -0.2805 -0.2088 +55377TIP3 H177738 5.297 9.727 19.831 -0.2090 -0.2790 1.3967 +55377TIP3 H277739 5.279 9.847 19.920 0.4642 1.4823 -0.7396 +55378TIP3 OH277740 2.016 6.073 8.600 -0.8291 -0.6905 -0.6969 +55378TIP3 H177741 2.034 6.051 8.692 0.2338 0.5729 -0.5774 +55378TIP3 H277742 2.041 5.993 8.552 -0.8207 -1.1506 0.0534 +55379TIP3 OH277743 0.939 0.648 1.479 -0.2164 -0.3321 0.1733 +55379TIP3 H177744 0.980 0.690 1.404 0.3235 -2.5860 -0.8680 +55379TIP3 H277745 0.857 0.611 1.445 -0.2218 -0.9447 0.8138 +55380TIP3 OH277746 7.555 5.254 11.368 0.4076 0.0522 -0.0724 +55380TIP3 H177747 7.555 5.306 11.288 -0.4270 -0.6251 -0.5310 +55380TIP3 H277748 7.517 5.170 11.342 -0.1735 -0.0686 1.0938 +55381TIP3 OH277749 3.033 1.645 0.806 -0.1515 -0.4287 -0.5866 +55381TIP3 H177750 2.998 1.710 0.746 1.5670 0.8827 -0.2366 +55381TIP3 H277751 3.057 1.695 0.885 -2.5617 -2.1048 1.3651 +55382TIP3 OH277752 9.835 8.183 10.984 0.2730 -0.8922 0.5842 +55382TIP3 H177753 9.886 8.246 11.034 1.3516 -1.6147 0.4405 +55382TIP3 H277754 9.825 8.108 11.043 -1.4466 -0.4296 0.9464 +55383TIP3 OH277755 5.934 5.967 12.747 0.4752 0.3567 -0.0055 +55383TIP3 H177756 5.996 6.028 12.707 1.2869 0.6848 1.6754 +55383TIP3 H277757 5.904 6.012 12.825 -1.2586 -0.1752 -0.3380 +55384TIP3 OH277758 10.897 6.586 8.368 -0.1287 -0.3498 0.2140 +55384TIP3 H177759 10.971 6.532 8.341 0.5896 2.0291 -3.3654 +55384TIP3 H277760 10.936 6.671 8.389 -1.5783 -0.0173 1.8332 +55385TIP3 OH277761 5.278 9.574 3.679 -0.2379 0.1907 0.2473 +55385TIP3 H177762 5.348 9.639 3.679 1.7675 -1.8327 -0.1853 +55385TIP3 H277763 5.198 9.624 3.666 1.4368 2.3679 -2.7250 +55386TIP3 OH277764 4.671 3.184 13.824 0.4309 0.6785 0.0451 +55386TIP3 H177765 4.700 3.242 13.754 -0.3095 -0.5745 -1.3642 +55386TIP3 H277766 4.749 3.167 13.875 0.9937 1.6125 -0.4728 +55387TIP3 OH277767 8.827 11.284 21.810 -0.3764 -0.1523 0.3732 +55387TIP3 H177768 8.900 11.341 21.834 -1.0041 0.4735 0.8226 +55387TIP3 H277769 8.841 11.204 21.859 0.6450 -0.4996 -0.4409 +55388TIP3 OH277770 4.838 1.677 10.338 0.0919 -0.2770 0.3813 +55388TIP3 H177771 4.885 1.739 10.394 0.7257 -0.9123 0.5656 +55388TIP3 H277772 4.854 1.591 10.378 0.6711 -0.7632 -0.8473 +55389TIP3 OH277773 4.711 8.408 19.327 0.2792 0.1270 -0.1346 +55389TIP3 H177774 4.739 8.497 19.306 -0.3531 0.1316 -1.0128 +55389TIP3 H277775 4.779 8.351 19.290 -1.1179 0.0984 -2.9592 +55390TIP3 OH277776 2.495 11.372 16.230 -0.5520 0.3968 -0.2198 +55390TIP3 H177777 2.484 11.396 16.321 0.5936 0.1353 0.0043 +55390TIP3 H277778 2.561 11.302 16.231 -2.0761 -1.1506 -1.0408 +55391TIP3 OH277779 11.523 9.928 14.585 0.6451 0.1093 0.1236 +55391TIP3 H177780 11.459 9.946 14.516 -0.5472 -2.3372 0.4863 +55391TIP3 H277781 11.566 9.847 14.557 1.0030 -0.2559 1.6474 +55392TIP3 OH277782 8.103 2.477 10.572 0.1299 -0.1818 -0.5160 +55392TIP3 H177783 8.168 2.407 10.562 0.9344 0.5415 -0.5363 +55392TIP3 H277784 8.085 2.506 10.483 -0.3075 -0.4532 -0.5165 +55393TIP3 OH277785 3.899 4.936 10.306 -0.5262 0.2589 0.2566 +55393TIP3 H177786 3.833 4.937 10.237 -2.2766 -0.3444 1.8686 +55393TIP3 H277787 3.924 4.844 10.314 1.2961 0.5761 -0.9754 +55394TIP3 OH277788 3.565 0.574 9.399 0.0395 -0.0321 -0.3899 +55394TIP3 H177789 3.474 0.544 9.400 0.4307 -1.5193 -2.4125 +55394TIP3 H277790 3.612 0.509 9.451 -0.0635 0.8343 0.8018 +55395TIP3 OH277791 10.753 5.307 13.114 0.1217 0.3532 -0.0063 +55395TIP3 H177792 10.848 5.304 13.111 0.1430 1.0953 -1.6418 +55395TIP3 H277793 10.732 5.398 13.134 -0.2072 0.6120 -1.4074 +55396TIP3 OH277794 1.937 11.099 13.465 -0.0369 0.3734 -0.1969 +55396TIP3 H177795 1.918 11.192 13.460 2.1731 0.9866 1.1628 +55396TIP3 H277796 2.023 11.089 13.423 0.8411 -0.5999 1.6831 +55397TIP3 OH277797 7.174 11.233 8.966 -0.1113 0.3834 -0.3638 +55397TIP3 H177798 7.229 11.272 9.035 0.0603 1.5436 -1.1229 +55397TIP3 H277799 7.127 11.307 8.929 -3.3350 -0.7029 1.1566 +55398TIP3 OH277800 9.458 0.358 14.371 -0.5280 0.2359 0.5460 +55398TIP3 H177801 9.483 0.298 14.441 1.9998 0.3558 -0.1597 +55398TIP3 H277802 9.451 0.303 14.294 -0.9266 0.4450 0.4339 +55399TIP3 OH277803 11.534 5.608 7.648 0.6162 -0.1713 0.1228 +55399TIP3 H177804 11.622 5.640 7.628 0.5918 -0.6894 -0.8822 +55399TIP3 H277805 11.514 5.548 7.576 -0.4221 -0.3233 0.5280 +55400TIP3 OH277806 3.413 5.169 8.434 -0.4234 0.0591 -0.3466 +55400TIP3 H177807 3.495 5.120 8.435 -0.4412 -0.0264 -1.4921 +55400TIP3 H277808 3.437 5.256 8.466 -0.0132 -0.1576 -0.0573 +55401TIP3 OH277809 1.767 5.832 11.762 -0.0670 -0.3384 -0.1282 +55401TIP3 H177810 1.828 5.758 11.754 -0.9906 -0.9590 -1.8986 +55401TIP3 H277811 1.688 5.793 11.800 -0.5288 -0.2639 -0.9935 +55402TIP3 OH277812 3.590 1.098 15.314 -0.4975 -0.2719 0.1576 +55402TIP3 H177813 3.511 1.064 15.271 -1.4981 3.6643 -1.5785 +55402TIP3 H277814 3.659 1.088 15.249 -0.8519 1.0028 -0.4614 +55403TIP3 OH277815 0.030 5.897 21.613 -0.4873 -0.2902 -0.3768 +55403TIP3 H177816 0.068 5.809 21.614 -1.9090 -1.0067 3.1058 +55403TIP3 H277817 -0.064 5.883 21.603 -0.6568 0.9097 -0.6495 +55404TIP3 OH277818 5.697 3.977 3.129 -0.4837 0.1043 -0.0841 +55404TIP3 H177819 5.672 4.040 3.196 -0.7160 0.3219 -0.3705 +55404TIP3 H277820 5.637 3.994 3.056 -1.7181 -1.5677 0.4591 +55405TIP3 OH277821 10.578 7.720 14.259 0.0308 0.6906 0.7142 +55405TIP3 H177822 10.499 7.770 14.278 -0.6709 -0.7474 1.7584 +55405TIP3 H277823 10.594 7.735 14.166 -0.5711 2.2281 0.8232 +55406TIP3 OH277824 6.519 11.437 12.124 -0.2390 -0.6613 -0.2995 +55406TIP3 H177825 6.484 11.361 12.170 -1.1985 -0.1253 -0.1193 +55406TIP3 H277826 6.551 11.494 12.194 1.5878 -1.3838 -0.4755 +55407TIP3 OH277827 0.780 6.912 11.701 -0.4511 -0.0843 0.4954 +55407TIP3 H177828 0.814 6.901 11.790 1.0857 0.8038 0.0571 +55407TIP3 H277829 0.851 6.884 11.644 -1.8908 -1.9517 -0.5093 +55408TIP3 OH277830 9.991 8.156 12.669 0.1184 0.1969 0.1581 +55408TIP3 H177831 10.040 8.214 12.727 -0.7358 0.9792 0.1200 +55408TIP3 H277832 9.964 8.083 12.725 -1.0331 1.1353 0.8693 +55409TIP3 OH277833 9.234 8.698 13.516 0.2540 -0.4693 0.1434 +55409TIP3 H177834 9.325 8.670 13.519 0.4019 0.0690 0.8440 +55409TIP3 H277835 9.227 8.768 13.581 -0.5103 -0.0668 -0.3426 +55410TIP3 OH277836 11.659 4.861 11.304 0.4608 -0.2486 -0.2664 +55410TIP3 H177837 11.702 4.875 11.388 0.2855 1.4868 -0.4286 +55410TIP3 H277838 11.592 4.795 11.322 0.7878 -0.2925 0.8333 +55411TIP3 OH277839 2.702 7.415 15.660 -0.1094 -0.0735 0.2008 +55411TIP3 H177840 2.768 7.473 15.623 -0.4753 -0.0911 -0.4933 +55411TIP3 H277841 2.741 7.328 15.655 -0.8368 -0.3404 -1.8526 +55412TIP3 OH277842 5.152 8.448 10.267 -0.3570 -0.1533 -0.6093 +55412TIP3 H177843 5.218 8.514 10.244 -0.4974 -0.0824 -0.8045 +55412TIP3 H277844 5.101 8.436 10.188 0.4682 -1.4412 -0.9824 +55413TIP3 OH277845 9.125 7.268 10.418 -0.5444 0.0692 0.1193 +55413TIP3 H177846 9.196 7.310 10.467 -0.5384 -0.1717 0.3221 +55413TIP3 H277847 9.075 7.220 10.485 -0.6332 -0.1285 -0.0889 +55414TIP3 OH277848 4.867 6.920 19.514 0.2604 0.1669 0.0355 +55414TIP3 H177849 4.874 6.930 19.608 -0.8283 -0.6301 0.2241 +55414TIP3 H277850 4.880 6.826 19.499 0.3936 0.2810 -0.6061 +55415TIP3 OH277851 3.129 8.197 3.029 -0.4100 0.7658 0.2700 +55415TIP3 H177852 3.137 8.239 2.944 -3.3688 0.0015 -0.5091 +55415TIP3 H277853 3.191 8.124 3.027 -0.5880 0.6365 -1.3310 +55416TIP3 OH277854 1.852 1.651 14.144 0.0412 0.1656 -0.2728 +55416TIP3 H177855 1.818 1.736 14.169 2.6918 0.6387 2.2562 +55416TIP3 H277856 1.784 1.589 14.168 -0.1200 1.2359 2.2338 +55417TIP3 OH277857 1.736 9.505 15.097 -0.5023 0.2859 0.3097 +55417TIP3 H177858 1.678 9.449 15.046 0.5113 0.2125 -0.8043 +55417TIP3 H277859 1.771 9.447 15.165 -1.5582 0.2817 0.8658 +55418TIP3 OH277860 0.126 3.400 8.944 0.9436 0.1320 -0.4565 +55418TIP3 H177861 0.040 3.358 8.948 1.0840 -0.0994 0.2492 +55418TIP3 H277862 0.110 3.490 8.973 0.6124 0.6482 -2.1289 +55419TIP3 OH277863 2.735 7.239 12.675 -0.3907 0.1595 0.2244 +55419TIP3 H177864 2.811 7.192 12.640 -0.5100 -0.8396 1.2540 +55419TIP3 H277865 2.676 7.247 12.600 -0.9204 -2.5055 0.2591 +55420TIP3 OH277866 11.050 10.071 3.751 0.8832 -0.0383 0.0412 +55420TIP3 H177867 11.126 10.120 3.782 0.3173 0.5158 0.5753 +55420TIP3 H277868 11.041 9.999 3.812 1.1255 -0.2486 -0.1696 +55421TIP3 OH277869 1.323 7.120 10.661 0.0309 -0.2703 -0.2894 +55421TIP3 H177870 1.322 7.172 10.741 -0.9298 -0.6924 -0.0075 +55421TIP3 H277871 1.304 7.031 10.690 0.1233 -0.5062 -0.9344 +55422TIP3 OH277872 5.247 5.994 9.052 0.3804 0.2025 0.0024 +55422TIP3 H177873 5.334 5.956 9.042 0.0038 -0.7911 0.4205 +55422TIP3 H277874 5.229 5.989 9.146 -0.5032 -0.4554 -0.1945 +55423TIP3 OH277875 3.047 1.087 8.445 0.2601 -0.4833 -0.6149 +55423TIP3 H177876 3.102 1.069 8.369 -1.7040 -1.4738 -1.8654 +55423TIP3 H277877 2.993 1.009 8.456 0.3122 -0.2760 1.6864 +55424TIP3 OH277878 0.340 11.047 9.762 0.1306 0.0609 -0.1876 +55424TIP3 H177879 0.353 11.062 9.856 0.3171 -0.6167 -0.0957 +55424TIP3 H277880 0.309 10.957 9.757 1.1574 -0.2681 -0.8517 +55425TIP3 OH277881 4.860 6.398 13.528 0.5978 -0.0875 -0.3433 +55425TIP3 H177882 4.846 6.366 13.439 0.6777 0.3291 -0.5093 +55425TIP3 H277883 4.773 6.425 13.557 0.4825 -0.7159 -0.0994 +55426TIP3 OH277884 9.656 8.229 9.584 -0.0272 0.2415 -0.4881 +55426TIP3 H177885 9.749 8.237 9.560 0.4842 -0.2844 1.1551 +55426TIP3 H277886 9.643 8.297 9.650 -0.5788 -0.2151 -0.1197 +55427TIP3 OH277887 6.822 7.536 11.311 -0.1436 0.0268 -0.1677 +55427TIP3 H177888 6.852 7.622 11.283 1.5889 -0.0713 1.1983 +55427TIP3 H277889 6.861 7.524 11.398 0.3744 -2.4664 -0.6637 +55428TIP3 OH277890 6.078 8.623 13.446 -0.2323 -0.3357 0.2533 +55428TIP3 H177891 6.024 8.702 13.440 -0.0620 -0.2979 -0.9249 +55428TIP3 H277892 6.165 8.655 13.468 -0.4055 -0.2982 0.9125 +55429TIP3 OH277893 1.491 2.194 11.204 0.3299 -0.4765 -0.0453 +55429TIP3 H177894 1.549 2.264 11.233 0.7997 -1.7405 2.2362 +55429TIP3 H277895 1.546 2.136 11.152 0.5413 -0.4288 0.1254 +55430TIP3 OH277896 2.156 7.911 2.625 0.1319 -0.1426 -0.3837 +55430TIP3 H177897 2.124 7.898 2.714 -2.0443 -1.9630 -1.3239 +55430TIP3 H277898 2.079 7.898 2.569 1.4595 0.6893 -2.5641 +55431TIP3 OH277899 2.480 11.673 8.472 -0.1503 0.5984 -0.3044 +55431TIP3 H177900 2.445 11.750 8.427 -2.6900 -0.7158 -0.7938 +55431TIP3 H277901 2.496 11.611 8.401 1.3430 0.4525 0.1353 +55432TIP3 OH277902 5.296 2.725 9.610 -0.2834 0.3131 -0.0021 +55432TIP3 H177903 5.387 2.747 9.589 -0.2629 -0.9808 -1.4560 +55432TIP3 H277904 5.252 2.720 9.525 -0.7253 -3.1079 0.3001 +55433TIP3 OH277905 9.228 3.155 16.104 -0.0003 0.2134 -0.5567 +55433TIP3 H177906 9.259 3.205 16.028 3.1783 -2.5792 -1.3518 +55433TIP3 H277907 9.299 3.162 16.167 -0.0575 -2.0601 -0.1664 +55434TIP3 OH277908 0.882 9.077 13.035 -0.2706 -0.1583 0.0777 +55434TIP3 H177909 0.875 8.981 13.029 -1.6697 -0.0269 -0.9218 +55434TIP3 H277910 0.818 9.102 13.101 0.1945 0.0822 0.4410 +55435TIP3 OH277911 3.169 1.030 10.636 0.0996 0.5304 -0.3285 +55435TIP3 H177912 3.160 0.936 10.622 -1.3438 0.8730 -2.0129 +55435TIP3 H277913 3.087 1.056 10.677 0.8332 0.9529 0.9308 +55436TIP3 OH277914 5.461 7.096 8.383 -0.1774 -0.1837 -0.2374 +55436TIP3 H177915 5.449 7.127 8.294 -2.3453 1.0655 0.4189 +55436TIP3 H277916 5.551 7.063 8.385 0.2106 0.5399 -2.6245 +55437TIP3 OH277917 4.776 2.719 11.828 0.6098 -0.4808 -0.6569 +55437TIP3 H177918 4.711 2.709 11.898 -0.2862 1.0856 -1.2121 +55437TIP3 H277919 4.831 2.641 11.834 -1.5058 -2.0147 -0.3627 +55438TIP3 OH277920 1.449 7.471 14.600 -0.2765 -0.0357 -0.0782 +55438TIP3 H177921 1.516 7.405 14.615 -1.4547 -1.4056 -0.5740 +55438TIP3 H277922 1.386 7.458 14.671 0.8751 2.5374 1.5627 +55439TIP3 OH277923 2.371 7.319 9.688 0.3762 0.5692 -0.2285 +55439TIP3 H177924 2.431 7.268 9.633 2.2673 0.8927 1.4032 +55439TIP3 H277925 2.395 7.410 9.672 -0.8532 0.8027 -0.8065 +55440TIP3 OH277926 10.391 9.685 7.944 0.2416 0.1068 0.5253 +55440TIP3 H177927 10.475 9.644 7.925 -0.7119 -2.1501 0.8549 +55440TIP3 H277928 10.412 9.760 8.001 2.0323 -0.1655 0.2486 +55441TIP3 OH277929 6.843 7.433 11.605 0.6959 0.4601 -1.3106 +55441TIP3 H177930 6.907 7.369 11.575 0.9071 0.2947 -0.5498 +55441TIP3 H277931 6.888 7.480 11.676 -0.8929 -1.5146 1.1747 +55442TIP3 OH277932 8.180 0.420 12.322 -0.0458 0.4411 0.8211 +55442TIP3 H177933 8.181 0.428 12.227 1.1416 -0.3934 0.7326 +55442TIP3 H277934 8.096 0.457 12.349 -0.3434 0.8010 -0.5345 +55443TIP3 OH277935 3.660 2.764 14.861 -0.0737 0.7060 0.0244 +55443TIP3 H177936 3.742 2.767 14.910 -0.1129 1.0263 0.0714 +55443TIP3 H277937 3.612 2.690 14.900 -0.7565 1.8759 1.5467 +55444TIP3 OH277938 4.147 9.317 15.660 0.1963 0.5532 -0.5297 +55444TIP3 H177939 4.099 9.245 15.700 1.7429 0.0621 0.5281 +55444TIP3 H277940 4.087 9.391 15.664 -0.7425 -0.2158 0.0377 +55445TIP3 OH277941 2.307 5.119 9.332 0.2020 0.0252 0.0747 +55445TIP3 H177942 2.287 5.181 9.403 -1.8473 0.0268 -0.4367 +55445TIP3 H277943 2.280 5.034 9.367 -1.9856 0.1886 -1.0821 +55446TIP3 OH277944 9.807 10.640 12.276 0.0646 0.2366 0.1121 +55446TIP3 H177945 9.902 10.651 12.266 0.0636 -0.6393 -0.9504 +55446TIP3 H277946 9.798 10.566 12.335 0.0422 -0.3597 -0.6356 +55447TIP3 OH277947 8.165 4.627 15.174 -0.3204 0.2995 -0.1312 +55447TIP3 H177948 8.205 4.590 15.253 0.2349 -2.0326 -1.4162 +55447TIP3 H277949 8.223 4.699 15.149 1.6022 -1.2681 -0.4037 +55448TIP3 OH277950 0.125 1.411 15.140 0.2585 -0.4674 -0.4273 +55448TIP3 H177951 0.125 1.482 15.205 0.5600 2.5763 -3.4709 +55448TIP3 H277952 0.037 1.411 15.103 0.5169 -1.1009 -1.0714 +55449TIP3 OH277953 8.969 4.760 10.440 -0.3099 -0.1007 0.4763 +55449TIP3 H177954 8.959 4.842 10.489 -1.2616 -0.9341 1.7524 +55449TIP3 H277955 8.890 4.754 10.387 0.1771 0.2273 -0.3015 +55450TIP3 OH277956 5.972 9.605 10.327 -0.4382 0.0755 0.5090 +55450TIP3 H177957 5.965 9.671 10.258 0.5070 -1.4148 -1.0760 +55450TIP3 H277958 5.903 9.629 10.389 0.8313 3.4515 0.8600 +55451TIP3 OH277959 3.665 2.552 0.963 0.0624 0.2033 0.0579 +55451TIP3 H177960 3.756 2.576 0.948 0.6784 -0.3404 2.4046 +55451TIP3 H277961 3.634 2.519 0.879 2.1398 0.0881 -0.7117 +55452TIP3 OH277962 8.181 0.476 12.832 -0.9167 -0.1728 0.1840 +55452TIP3 H177963 8.191 0.458 12.925 -3.1215 -0.2443 0.4687 +55452TIP3 H277964 8.208 0.567 12.821 -1.6240 0.1701 1.1173 +55453TIP3 OH277965 10.039 0.254 13.822 -0.1215 0.4804 -0.0683 +55453TIP3 H177966 10.106 0.247 13.754 -1.3419 0.9244 -1.3486 +55453TIP3 H277967 10.023 0.347 13.831 -1.0117 0.3498 -0.2305 +55454TIP3 OH277968 2.977 0.517 14.994 0.2393 0.2187 0.5274 +55454TIP3 H177969 3.069 0.499 14.976 -0.1043 0.4026 -1.7304 +55454TIP3 H277970 2.929 0.446 14.951 -0.7044 0.7250 0.6977 +55455TIP3 OH277971 8.215 3.104 10.390 0.0500 -0.0766 -0.5033 +55455TIP3 H177972 8.205 3.030 10.450 0.6394 0.3952 0.2065 +55455TIP3 H277973 8.138 3.101 10.334 -0.9811 -0.0193 0.8584 +55456TIP3 OH277974 1.029 4.851 21.633 0.2015 0.1011 0.2235 +55456TIP3 H177975 1.011 4.918 21.699 -0.2459 2.4417 -2.0893 +55456TIP3 H277976 0.942 4.822 21.604 0.3921 -0.8585 0.5774 +55457TIP3 OH277977 3.520 4.292 13.313 0.0940 -0.4399 0.8419 +55457TIP3 H177978 3.467 4.274 13.390 -0.7689 1.3206 0.7245 +55457TIP3 H277979 3.601 4.329 13.348 0.4692 -1.3555 0.9552 +55458TIP3 OH277980 4.478 11.161 0.914 -0.8374 0.4528 0.1353 +55458TIP3 H177981 4.397 11.119 0.941 -0.5366 -0.5551 -0.4577 +55458TIP3 H277982 4.535 11.088 0.887 -0.3586 1.2388 -1.0876 +55459TIP3 OH277983 0.656 10.096 13.665 0.5413 -0.4753 -0.1030 +55459TIP3 H177984 0.735 10.114 13.613 1.2336 1.3652 1.4678 +55459TIP3 H277985 0.690 10.074 13.752 -0.6699 -0.1088 0.4814 +55460TIP3 OH277986 1.457 11.529 8.725 -0.1511 -0.2893 0.3390 +55460TIP3 H177987 1.493 11.554 8.810 -0.1933 -0.1338 0.3116 +55460TIP3 H277988 1.529 11.484 8.681 0.1025 0.2596 0.1768 +55461TIP3 OH277989 3.889 7.662 9.574 -0.4846 0.1211 0.1382 +55461TIP3 H177990 3.868 7.732 9.512 -0.1154 -0.0868 -0.2282 +55461TIP3 H277991 3.941 7.600 9.523 0.6561 0.4219 0.9031 +55462TIP3 OH277992 5.059 6.259 3.422 0.4334 -0.4883 0.4256 +55462TIP3 H177993 5.032 6.320 3.491 1.5379 -0.1698 0.5897 +55462TIP3 H277994 4.999 6.185 3.431 1.0880 -0.8327 2.2815 +55463TIP3 OH277995 7.562 9.344 14.907 0.1489 0.2024 0.3691 +55463TIP3 H177996 7.635 9.324 14.849 0.1549 1.5452 -0.1445 +55463TIP3 H277997 7.595 9.415 14.962 -0.1790 -0.4145 1.3698 +55464TIP3 OH277998 5.243 7.547 10.593 0.1515 -0.2944 -0.1138 +55464TIP3 H177999 5.237 7.633 10.551 1.2234 0.7566 1.7297 +55464TIP3 H278000 5.324 7.509 10.560 0.6495 0.2400 0.4774 +55465TIP3 OH278001 7.310 0.603 10.557 0.0535 0.0224 0.0413 +55465TIP3 H178002 7.284 0.662 10.487 0.4374 1.3921 1.0133 +55465TIP3 H278003 7.281 0.517 10.528 -1.7326 0.8675 -0.8299 +55466TIP3 OH278004 11.127 2.020 8.843 0.2867 0.1995 -0.6759 +55466TIP3 H178005 11.161 1.996 8.757 0.5021 0.9672 -0.8186 +55466TIP3 H278006 11.119 2.116 8.839 -0.1515 0.1963 -0.0061 +55467TIP3 OH278007 4.548 10.756 11.682 0.5390 -0.2743 0.1374 +55467TIP3 H178008 4.516 10.829 11.630 2.5307 0.8236 0.3782 +55467TIP3 H278009 4.643 10.765 11.682 0.7055 -0.5910 3.3516 +55468TIP3 OH278010 5.160 8.836 7.765 0.2003 -0.6428 -0.0704 +55468TIP3 H178011 5.184 8.746 7.787 0.2524 -0.6288 -0.0712 +55468TIP3 H278012 5.239 8.887 7.783 0.1730 -0.5980 -0.0773 +55469TIP3 OH278013 4.877 10.616 10.692 -0.1709 0.1309 0.7377 +55469TIP3 H178014 4.846 10.684 10.751 -1.3068 -0.5742 0.9671 +55469TIP3 H278015 4.864 10.535 10.740 -3.2092 -0.6919 -1.2333 +55470TIP3 OH278016 8.548 7.334 8.932 0.5427 0.3625 0.0398 +55470TIP3 H178017 8.469 7.297 8.971 0.4682 1.3073 0.8377 +55470TIP3 H278018 8.620 7.294 8.982 0.5100 0.4670 0.1708 +55471TIP3 OH278019 7.386 9.932 8.815 -0.8176 0.4052 0.0063 +55471TIP3 H178020 7.333 10.011 8.803 -1.3860 0.4208 2.2291 +55471TIP3 H278021 7.392 9.921 8.909 3.7554 0.7613 -0.0477 +55472TIP3 OH278022 8.163 4.078 10.962 -0.4165 -0.4782 -0.4539 +55472TIP3 H178023 8.171 4.034 11.046 0.5122 -0.5697 -0.5729 +55472TIP3 H278024 8.252 4.109 10.944 -0.2182 -1.9052 -2.1824 +55473TIP3 OH278025 6.587 10.613 10.005 -0.5697 -0.2545 -0.3282 +55473TIP3 H178026 6.635 10.643 9.929 1.3961 -1.2209 0.4509 +55473TIP3 H278027 6.523 10.682 10.022 0.6588 1.2033 -1.3220 +55474TIP3 OH278028 7.261 1.282 9.973 0.3599 0.1274 0.4484 +55474TIP3 H178029 7.330 1.341 9.943 -0.8085 1.9055 1.1276 +55474TIP3 H278030 7.256 1.215 9.905 4.2919 -1.4554 1.4599 +55475TIP3 OH278031 3.646 9.021 14.544 -0.0036 0.2309 -0.0664 +55475TIP3 H178032 3.697 9.015 14.624 -1.4543 1.4719 0.9896 +55475TIP3 H278033 3.609 9.109 14.544 0.2994 0.4250 -2.3300 +55476TIP3 OH278034 5.997 3.948 14.872 -0.3975 0.6048 -0.4058 +55476TIP3 H178035 6.038 3.862 14.879 -1.7643 0.0443 1.4283 +55476TIP3 H278036 5.961 3.949 14.783 -0.5822 -0.8417 -0.3799 +55477TIP3 OH278037 4.654 1.308 15.923 0.0960 0.2220 0.1577 +55477TIP3 H178038 4.727 1.316 15.862 0.8381 -1.2645 0.7896 +55477TIP3 H278039 4.681 1.358 16.000 -0.4611 1.3721 -0.3801 +55478TIP3 OH278040 3.910 1.418 11.695 0.3636 0.3740 -0.8617 +55478TIP3 H178041 3.863 1.497 11.670 0.1720 0.2929 -0.7552 +55478TIP3 H278042 3.970 1.402 11.622 0.8915 1.0040 -0.5775 +55479TIP3 OH278043 1.276 10.471 12.842 -0.1125 0.4319 0.1190 +55479TIP3 H178044 1.246 10.562 12.841 2.1741 1.2706 -0.7625 +55479TIP3 H278045 1.358 10.473 12.792 -0.9420 -2.4765 -1.5742 +55480TIP3 OH278046 1.368 9.677 11.199 -0.6547 -0.5196 0.0065 +55480TIP3 H178047 1.346 9.745 11.135 -0.3111 0.3139 0.7523 +55480TIP3 H278048 1.446 9.634 11.163 -0.7390 -0.3710 -0.3578 +55481TIP3 OH278049 6.153 7.806 9.270 -0.1110 0.5621 0.4789 +55481TIP3 H178050 6.073 7.757 9.289 0.3801 0.5992 3.1429 +55481TIP3 H278051 6.187 7.829 9.357 1.6088 2.4840 -0.6248 +55482TIP3 OH278052 6.595 0.343 12.035 -0.3020 0.3801 -0.2216 +55482TIP3 H178053 6.603 0.371 11.944 -0.6403 0.7136 -0.1495 +55482TIP3 H278054 6.661 0.394 12.082 1.5454 -1.4812 -0.6312 +55483TIP3 OH278055 2.968 0.315 12.734 0.3352 0.2419 1.0649 +55483TIP3 H178056 3.020 0.394 12.715 -1.2131 0.5013 -3.1276 +55483TIP3 H278057 2.881 0.349 12.754 -0.3354 -0.3039 -0.7483 +55484TIP3 OH278058 7.155 1.526 11.743 -0.8102 -0.4411 -0.5883 +55484TIP3 H178059 7.126 1.545 11.831 -3.0996 -0.4321 -1.2912 +55484TIP3 H278060 7.251 1.532 11.747 -0.9389 1.0153 1.5206 +55485TIP3 OH278061 6.794 10.379 13.687 -0.3605 0.2088 -0.3030 +55485TIP3 H178062 6.763 10.306 13.741 3.0577 -0.2400 1.3208 +55485TIP3 H278063 6.862 10.340 13.632 0.8833 1.9675 -0.0754 +55486TIP3 OH278064 1.470 10.888 13.811 0.1899 0.8618 -0.1536 +55486TIP3 H178065 1.524 10.871 13.734 1.9188 3.1952 0.4132 +55486TIP3 H278066 1.384 10.913 13.776 0.1113 -0.7146 -1.1652 +55487TIP3 OH278067 2.046 3.832 11.268 0.4390 0.2901 -0.2423 +55487TIP3 H178068 2.012 3.894 11.204 -0.6659 0.0094 0.0486 +55487TIP3 H278069 2.035 3.746 11.228 0.9215 0.1943 -0.1839 +55488TIP3 OH278070 2.024 10.588 12.570 0.0206 -0.5082 0.3477 +55488TIP3 H178071 2.109 10.598 12.527 -0.9439 1.5328 -1.2495 +55488TIP3 H278072 2.044 10.591 12.664 1.8113 -1.4268 0.0347 +55489TIP3 OH278073 8.207 9.332 10.091 -0.1273 0.0240 -0.3122 +55489TIP3 H178074 8.254 9.268 10.144 1.5708 -0.9409 -2.7815 +55489TIP3 H278075 8.154 9.279 10.031 -0.3820 0.9844 -0.9630 +55490TIP3 OH278076 0.640 5.717 10.535 -0.1232 -0.5087 -0.6541 +55490TIP3 H178077 0.553 5.747 10.562 0.3909 2.0810 -1.5490 +55490TIP3 H278078 0.636 5.622 10.541 -2.7035 -0.4175 0.2389 +55491TIP3 OH278079 7.028 0.878 9.183 -0.0491 0.1058 -0.5588 +55491TIP3 H178080 7.017 0.801 9.238 0.9391 1.4201 1.6481 +55491TIP3 H278081 7.123 0.887 9.174 -0.1555 0.8942 -1.0029 +55492TIP3 OH278082 7.548 4.207 11.643 -0.6210 0.3061 0.3113 +55492TIP3 H178083 7.486 4.264 11.688 -1.0589 -0.8378 1.2068 +55492TIP3 H278084 7.536 4.227 11.550 -0.7290 1.6798 0.5996 +55493TIP3 OH278085 10.286 4.468 14.207 -0.9289 0.3071 0.2045 +55493TIP3 H178086 10.313 4.378 14.189 1.6123 1.1550 -0.6792 +55493TIP3 H278087 10.292 4.476 14.303 -1.6646 -0.5712 0.3380 +55494TIP3 OH278088 5.738 1.695 12.217 -0.6552 -0.2283 0.1264 +55494TIP3 H178089 5.723 1.602 12.198 -0.1934 0.1081 -2.0187 +55494TIP3 H278090 5.833 1.705 12.216 -0.6696 0.1723 1.0536 +55495TIP3 OH278091 10.990 1.086 0.833 0.1286 0.3627 0.3063 +55495TIP3 H178092 11.065 1.121 0.882 -0.4520 0.7414 0.9462 +55495TIP3 H278093 11.025 1.069 0.745 0.6195 1.8719 0.1724 +55496TIP3 OH278094 9.084 2.183 14.970 0.0976 0.5257 0.2518 +55496TIP3 H178095 9.081 2.089 14.983 1.2716 0.3575 -0.5844 +55496TIP3 H278096 9.150 2.214 15.032 -1.1493 1.0003 1.4202 +55497TIP3 OH278097 6.320 6.015 15.627 -0.3612 -0.4842 0.1887 +55497TIP3 H178098 6.311 6.052 15.715 -1.8152 2.0231 -0.9036 +55497TIP3 H278099 6.238 5.968 15.613 -0.7871 0.3957 -0.3422 +55498TIP3 OH278100 7.285 6.909 14.185 0.2361 0.5799 -0.3948 +55498TIP3 H178101 7.334 6.832 14.157 -1.2349 0.5717 -3.3016 +55498TIP3 H278102 7.198 6.875 14.210 -0.3178 1.2234 -1.3894 +55499TIP3 OH278103 5.853 3.569 7.767 -0.4488 0.5977 0.3762 +55499TIP3 H178104 5.803 3.552 7.687 -0.1931 3.9832 -0.6800 +55499TIP3 H278105 5.928 3.509 7.761 -0.3218 0.8783 -2.0888 +55500TIP3 OH278106 4.093 1.374 11.474 0.4503 0.5192 -0.3832 +55500TIP3 H178107 4.168 1.423 11.507 0.6280 -1.5870 2.7520 +55500TIP3 H278108 4.111 1.283 11.498 -3.6070 0.0535 1.7203 +55501TIP3 OH278109 2.068 7.944 10.495 -0.1289 0.5344 0.4017 +55501TIP3 H178110 2.082 7.869 10.553 -1.7342 0.5051 0.7941 +55501TIP3 H278111 2.035 7.906 10.414 -0.1968 0.7631 0.3215 +55502TIP3 OH278112 10.885 0.116 8.446 0.5913 0.2443 0.5905 +55502TIP3 H178113 10.923 0.107 8.533 0.5736 0.4220 0.6170 +55502TIP3 H278114 10.911 0.203 8.417 0.4449 0.2558 0.4917 +55503TIP3 OH278115 7.834 1.993 10.040 -0.3895 0.2467 -0.6579 +55503TIP3 H178116 7.866 2.021 9.954 -2.1021 1.9601 -0.7951 +55503TIP3 H278117 7.751 2.038 10.051 -1.1313 -1.3988 1.1289 +55504TIP3 OH278118 8.388 10.719 21.528 0.1875 0.5981 0.6132 +55504TIP3 H178119 8.476 10.708 21.563 0.2594 -0.8407 0.0444 +55504TIP3 H278120 8.330 10.698 21.601 0.3237 0.7443 0.7625 +55505TIP3 OH278121 0.103 3.050 10.641 -0.5758 0.3902 -0.1622 +55505TIP3 H178122 0.149 3.016 10.718 0.1491 1.8752 0.1039 +55505TIP3 H278123 0.020 3.083 10.676 -0.5254 0.4720 -0.1177 +55506TIP3 OH278124 8.610 1.739 10.812 0.0258 -0.0805 0.1846 +55506TIP3 H178125 8.648 1.803 10.751 1.1279 0.2660 1.1758 +55506TIP3 H278126 8.676 1.670 10.817 -0.9247 -1.0481 -0.4738 +55507TIP3 OH278127 10.509 4.124 8.987 0.2806 0.0823 -0.5109 +55507TIP3 H178128 10.436 4.077 9.028 -1.1920 1.0682 -1.9128 +55507TIP3 H278129 10.482 4.216 8.988 2.2298 0.7038 0.3487 +55508TIP3 OH278130 3.816 10.239 20.280 -0.1332 0.5821 0.1518 +55508TIP3 H178131 3.894 10.192 20.252 -0.5892 0.1187 -0.3825 +55508TIP3 H278132 3.746 10.174 20.275 -1.2124 1.7977 -2.7204 +55509TIP3 OH278133 0.471 5.141 13.561 0.6545 0.0086 -0.0348 +55509TIP3 H178134 0.434 5.203 13.624 0.8415 1.9178 -1.7093 +55509TIP3 H278135 0.559 5.122 13.595 0.9192 1.3415 0.0692 +55510TIP3 OH278136 1.439 6.168 21.034 0.0238 -0.2480 -0.7130 +55510TIP3 H178137 1.416 6.090 21.084 0.8207 1.1937 2.1001 +55510TIP3 H278138 1.362 6.225 21.042 0.2553 0.1022 -0.9637 +55511TIP3 OH278139 3.153 5.589 7.671 0.4816 -0.0274 -0.3573 +55511TIP3 H178140 3.097 5.512 7.664 1.6481 -0.9541 0.2462 +55511TIP3 H278141 3.171 5.598 7.764 0.7037 0.7405 -0.4637 +55512TIP3 OH278142 6.291 10.667 10.269 0.4092 -0.3374 -0.1284 +55512TIP3 H178143 6.274 10.676 10.175 -0.0836 -1.4039 -0.1601 +55512TIP3 H278144 6.204 10.660 10.308 0.6123 0.1545 0.4168 +55513TIP3 OH278145 8.059 11.026 9.164 0.2524 0.2750 -0.4581 +55513TIP3 H178146 8.145 10.991 9.187 -0.2982 0.1950 1.7060 +55513TIP3 H278147 8.015 10.954 9.120 0.6330 -0.3477 0.1457 +55514TIP3 OH278148 1.188 10.894 14.931 -0.4431 0.4706 -0.0299 +55514TIP3 H178149 1.112 10.859 14.884 0.0927 0.9960 -1.3216 +55514TIP3 H278150 1.152 10.923 15.015 -1.4555 -0.3213 -0.1729 +55515TIP3 OH278151 2.601 11.174 10.229 0.1823 -0.2379 0.0306 +55515TIP3 H178152 2.557 11.103 10.276 0.1700 -0.0951 0.2379 +55515TIP3 H278153 2.536 11.244 10.224 0.7490 0.4171 1.3754 +55516TIP3 OH278154 3.509 3.379 11.419 0.1426 0.1886 0.0620 +55516TIP3 H178155 3.568 3.445 11.455 0.6565 -0.5283 0.5481 +55516TIP3 H278156 3.470 3.337 11.495 0.4037 -0.5926 -0.2292 +55517TIP3 OH278157 8.322 5.025 3.875 0.1287 -0.2198 0.0332 +55517TIP3 H178158 8.257 5.013 3.944 -0.0870 -2.2615 -0.4545 +55517TIP3 H278159 8.365 5.107 3.896 -3.0381 1.6388 0.0248 +55518TIP3 OH278160 7.365 1.507 13.152 -0.1124 0.3724 -0.0331 +55518TIP3 H178161 7.443 1.534 13.104 1.4493 -2.2335 0.7972 +55518TIP3 H278162 7.307 1.471 13.085 -0.4460 1.8856 -0.5971 +55519TIP3 OH278163 1.396 7.191 12.257 -0.0921 0.3487 -0.2371 +55519TIP3 H178164 1.341 7.266 12.276 0.2179 0.8404 -1.2179 +55519TIP3 H278165 1.351 7.145 12.186 0.6742 0.6950 -0.9732 +55520TIP3 OH278166 5.927 3.751 8.824 0.0259 -1.2537 -0.2310 +55520TIP3 H178167 5.894 3.662 8.813 0.3777 -1.3756 -0.3080 +55520TIP3 H278168 5.894 3.799 8.748 0.7210 -1.5818 -0.7534 +55521TIP3 OH278169 8.287 9.337 9.032 1.1796 0.7212 0.7497 +55521TIP3 H178170 8.271 9.370 9.121 -1.1672 2.0775 -0.0781 +55521TIP3 H278171 8.292 9.416 8.978 -0.3200 -0.1151 -0.7005 +55522TIP3 OH278172 3.494 6.420 1.642 -0.0748 0.0675 0.1850 +55522TIP3 H178173 3.439 6.480 1.592 0.6577 1.4982 1.0324 +55522TIP3 H278174 3.435 6.382 1.707 -1.0357 -1.8075 -1.6590 +55523TIP3 OH278175 8.797 1.099 12.553 -0.3766 -0.1587 -0.0498 +55523TIP3 H178176 8.793 1.156 12.630 -2.3882 -1.3319 0.8005 +55523TIP3 H278177 8.851 1.025 12.580 -0.6189 -0.3031 0.0382 +55524TIP3 OH278178 2.730 9.187 20.423 -0.0987 -0.1356 0.4004 +55524TIP3 H178179 2.794 9.250 20.390 0.3496 -0.8123 -0.0380 +55524TIP3 H278180 2.657 9.193 20.362 0.9555 -1.7867 -1.1085 +55525TIP3 OH278181 0.751 9.938 23.264 0.0433 0.0520 0.1575 +55525TIP3 H178182 0.710 10.023 23.245 1.5383 1.0383 1.1506 +55525TIP3 H278183 0.839 9.960 23.293 -0.1229 -1.7304 2.1950 +55526TIP3 OH278184 5.073 1.737 14.562 0.2420 0.0483 -0.9017 +55526TIP3 H178185 5.063 1.831 14.577 -2.2729 -0.5215 2.0722 +55526TIP3 H278186 5.010 1.717 14.492 0.1211 0.4607 -0.9119 +55527TIP3 OH278187 6.143 11.077 9.802 -0.5322 0.2755 0.3659 +55527TIP3 H178188 6.105 10.989 9.808 0.8339 -0.2576 1.8833 +55527TIP3 H278189 6.074 11.134 9.836 -1.9464 0.0192 -1.8576 +55528TIP3 OH278190 11.469 5.718 11.152 0.0936 0.0938 -0.4846 +55528TIP3 H178191 11.455 5.655 11.081 0.7779 -1.9174 1.0491 +55528TIP3 H278192 11.564 5.723 11.161 0.0369 1.0618 -0.2993 +55529TIP3 OH278193 6.809 7.794 15.127 0.0402 0.4747 -0.1283 +55529TIP3 H178194 6.751 7.759 15.059 0.2467 0.4502 -0.2956 +55529TIP3 H278195 6.778 7.754 15.208 -0.8289 1.2469 -0.0567 +55530TIP3 OH278196 1.627 5.453 10.857 0.1191 0.0264 -0.4504 +55530TIP3 H178197 1.710 5.469 10.901 0.4625 0.7538 -1.3254 +55530TIP3 H278198 1.600 5.539 10.824 -0.7508 -0.2805 -0.5744 +55531TIP3 OH278199 10.602 0.347 11.454 0.0590 0.1185 -0.2905 +55531TIP3 H178200 10.568 0.374 11.539 -1.9178 1.5063 -1.4064 +55531TIP3 H278201 10.620 0.254 11.463 -0.9733 0.0427 1.4032 +55532TIP3 OH278202 11.181 5.806 1.652 -0.7424 0.6006 0.2791 +55532TIP3 H178203 11.249 5.868 1.675 1.1817 -0.8209 -1.2197 +55532TIP3 H278204 11.215 5.721 1.679 -1.1967 -0.3275 -1.7940 +55533TIP3 OH278205 8.089 0.784 9.481 0.3109 -0.0907 0.1391 +55533TIP3 H178206 8.068 0.690 9.479 1.8363 -0.4568 -1.8242 +55533TIP3 H278207 8.106 0.802 9.573 -0.8542 -1.5363 0.6825 +55534TIP3 OH278208 11.511 4.976 21.448 -0.0491 0.4103 -1.1179 +55534TIP3 H178209 11.555 4.919 21.384 0.4039 -0.6431 0.0944 +55534TIP3 H278210 11.487 5.054 21.398 4.3171 1.6639 -1.6363 +55535TIP3 OH278211 5.162 8.850 11.358 -0.8333 0.2635 -0.1062 +55535TIP3 H178212 5.096 8.911 11.392 -0.6865 0.0214 0.6266 +55535TIP3 H278213 5.173 8.785 11.428 -0.3202 -0.0860 -0.5059 +55536TIP3 OH278214 2.157 9.370 15.448 -0.3108 -0.1484 -0.3339 +55536TIP3 H178215 2.188 9.394 15.536 0.8566 -1.3197 -0.4051 +55536TIP3 H278216 2.233 9.381 15.392 -0.4742 -1.4308 -0.8305 +55537TIP3 OH278217 7.058 11.357 15.093 0.2129 -0.3984 0.0521 +55537TIP3 H178218 7.015 11.345 15.008 0.1900 -1.8180 0.2294 +55537TIP3 H278219 7.150 11.337 15.076 0.4653 0.7378 0.0706 +55538TIP3 OH278220 6.155 11.599 16.847 0.0085 -0.3347 -0.0001 +55538TIP3 H178221 6.091 11.563 16.785 0.5693 -3.2049 0.9040 +55538TIP3 H278222 6.197 11.671 16.800 0.5845 -2.5019 -3.1096 +55539TIP3 OH278223 1.366 6.823 12.622 -0.4597 -0.5049 -0.0717 +55539TIP3 H178224 1.377 6.916 12.603 0.8759 -0.6685 -0.1840 +55539TIP3 H278225 1.307 6.791 12.555 1.7155 -0.4196 -2.1524 +55540TIP3 OH278226 8.638 8.327 22.104 -0.3417 0.4682 0.4697 +55540TIP3 H178227 8.653 8.315 22.010 -0.4145 -0.3500 0.5593 +55540TIP3 H278228 8.604 8.416 22.111 0.2599 0.7663 -0.2091 +55541TIP3 OH278229 9.999 4.508 11.103 -0.5536 -0.1710 0.1756 +55541TIP3 H178230 10.092 4.490 11.088 -0.2038 -0.1144 2.0360 +55541TIP3 H278231 9.979 4.582 11.045 0.7098 0.1665 0.1414 +55542TIP3 OH278232 10.356 6.482 14.084 -0.1387 0.3188 0.6029 +55542TIP3 H178233 10.403 6.553 14.128 -0.3881 -0.4129 2.1585 +55542TIP3 H278234 10.321 6.429 14.156 -0.2807 -1.1663 -0.5057 +55543TIP3 OH278235 1.807 2.702 12.931 0.2595 -0.5900 0.2441 +55543TIP3 H178236 1.881 2.712 12.871 1.0122 -0.2609 1.2192 +55543TIP3 H278237 1.793 2.789 12.967 0.1368 -0.8843 0.9203 +55544TIP3 OH278238 9.079 3.678 10.798 0.7032 -0.0931 0.0019 +55544TIP3 H178239 8.994 3.640 10.818 1.1198 -1.0871 -0.0440 +55544TIP3 H278240 9.069 3.714 10.710 0.1406 0.3942 0.2623 +55545TIP3 OH278241 0.606 3.697 14.836 -0.8090 -0.0866 0.4115 +55545TIP3 H178242 0.545 3.658 14.774 -0.9385 -1.1315 1.1669 +55545TIP3 H278243 0.617 3.788 14.805 -1.4894 -0.3437 -0.6482 +55546TIP3 OH278244 2.602 2.824 11.922 -0.4890 0.2626 0.4562 +55546TIP3 H178245 2.523 2.771 11.916 -0.4203 0.1691 0.3512 +55546TIP3 H278246 2.640 2.819 11.834 -0.3624 0.2995 0.5093 +55547TIP3 OH278247 0.392 6.296 12.089 0.4648 -0.0030 -0.1120 +55547TIP3 H178248 0.464 6.239 12.117 -0.3589 -0.2756 1.6132 +55547TIP3 H278249 0.377 6.273 11.998 0.5990 -2.1140 0.3419 +55548TIP3 OH278250 6.940 6.791 19.799 0.1071 0.3934 0.2500 +55548TIP3 H178251 6.850 6.823 19.797 0.8317 2.9896 2.3969 +55548TIP3 H278252 6.983 6.836 19.727 0.0232 0.3300 0.1602 +55549TIP3 OH278253 3.502 5.021 14.909 -0.4548 -0.0950 0.9037 +55549TIP3 H178254 3.591 4.992 14.891 -0.6459 0.2088 -0.6125 +55549TIP3 H278255 3.511 5.084 14.981 0.5087 -0.2851 0.9522 +55550TIP3 OH278256 6.455 11.174 9.621 0.6354 0.0524 -0.0516 +55550TIP3 H178257 6.443 11.133 9.706 2.0422 -1.4847 -0.5551 +55550TIP3 H278258 6.506 11.253 9.639 0.1491 0.2258 0.6076 +55551TIP3 OH278259 6.286 6.897 14.800 -0.2740 -0.1056 0.0962 +55551TIP3 H178260 6.373 6.869 14.770 -0.9338 -1.5237 -0.6141 +55551TIP3 H278261 6.265 6.838 14.872 -0.3533 0.7359 0.7849 +55552TIP3 OH278262 2.503 1.141 21.215 0.2748 -0.2562 -0.1727 +55552TIP3 H178263 2.412 1.155 21.188 0.5963 -0.5073 -1.4782 +55552TIP3 H278264 2.544 1.228 21.208 0.3427 -0.3095 -0.4765 +55553TIP3 OH278265 6.139 5.701 8.192 -0.5862 -0.8203 -0.0548 +55553TIP3 H178266 6.057 5.664 8.159 -0.8835 -0.5605 0.3782 +55553TIP3 H278267 6.126 5.709 8.287 -0.1737 -0.4976 -0.0200 +55554TIP3 OH278268 4.910 2.486 14.808 0.1850 -0.4458 -0.2443 +55554TIP3 H178269 4.950 2.502 14.723 1.4227 0.6342 0.4956 +55554TIP3 H278270 4.942 2.557 14.863 1.2327 -2.3355 1.7293 +55555TIP3 OH278271 0.914 7.118 14.908 0.4246 0.0881 -0.2208 +55555TIP3 H178272 0.956 7.110 14.994 -0.8675 0.9376 0.5131 +55555TIP3 H278273 0.877 7.031 14.891 -1.3914 0.5158 1.2310 +55556TIP3 OH278274 7.981 2.927 2.933 0.5722 0.0091 -0.4127 +55556TIP3 H178275 8.029 2.866 2.877 1.2579 1.4227 -1.4327 +55556TIP3 H278276 8.043 2.999 2.949 -0.6406 1.0910 -0.3839 +55557TIP3 OH278277 6.795 8.768 13.454 -0.0333 0.4855 0.5919 +55557TIP3 H178278 6.839 8.716 13.521 0.2466 0.6620 0.5473 +55557TIP3 H278279 6.825 8.731 13.371 -1.4138 -0.6096 0.5516 +55558TIP3 OH278280 10.386 4.453 14.458 -0.2457 0.0385 -0.0104 +55558TIP3 H178281 10.313 4.393 14.474 1.1156 -1.5639 0.4136 +55558TIP3 H278282 10.464 4.403 14.482 0.9563 1.9978 0.3884 +55559TIP3 OH278283 7.641 10.124 9.697 0.2988 0.2050 0.4052 +55559TIP3 H178284 7.596 10.183 9.759 -2.3531 0.5843 -1.6999 +55559TIP3 H278285 7.623 10.036 9.731 -1.1970 0.4017 0.2174 +55560TIP3 OH278286 2.440 9.396 8.163 0.3165 -0.4740 -0.8788 +55560TIP3 H178287 2.470 9.375 8.075 1.6847 -1.1285 -0.2814 +55560TIP3 H278288 2.439 9.491 8.166 -3.4170 -0.2755 -2.7780 +55561TIP3 OH278289 11.533 11.578 22.542 0.2756 -0.3402 -0.1298 +55561TIP3 H178290 11.550 11.589 22.635 1.4903 1.0161 -0.4831 +55561TIP3 H278291 11.612 11.537 22.507 0.4875 0.6237 -0.8168 +55562TIP3 OH278292 5.792 11.517 13.918 0.3014 -0.3696 0.1072 +55562TIP3 H178293 5.797 11.479 14.006 1.1787 0.3970 0.4094 +55562TIP3 H278294 5.755 11.447 13.864 -1.9157 -0.2922 1.3890 +55563TIP3 OH278295 4.600 4.953 11.911 -0.2376 -0.1221 0.0358 +55563TIP3 H178296 4.515 4.910 11.913 0.6057 -1.8466 0.3614 +55563TIP3 H278297 4.614 4.974 11.818 -0.9078 -0.0191 -0.0483 +55564TIP3 OH278298 5.819 1.383 11.454 0.9410 -0.3830 -0.6751 +55564TIP3 H178299 5.835 1.448 11.522 -0.2771 -0.8646 0.1100 +55564TIP3 H278300 5.883 1.314 11.472 1.1661 -0.1357 -0.5151 +55565TIP3 OH278301 10.285 8.186 10.554 0.3106 -0.1067 0.5675 +55565TIP3 H178302 10.266 8.110 10.498 0.6007 1.0979 -1.2841 +55565TIP3 H278303 10.199 8.224 10.572 0.2900 0.1709 -0.0867 +55566TIP3 OH278304 4.440 8.468 0.433 0.6515 0.1044 -0.1131 +55566TIP3 H178305 4.455 8.402 0.501 -0.2044 0.5041 0.4820 +55566TIP3 H278306 4.369 8.432 0.381 0.7992 0.1435 -0.3419 +55567TIP3 OH278307 9.468 11.623 10.118 0.6125 0.0560 0.4012 +55567TIP3 H178308 9.492 11.604 10.028 -0.3724 -0.5544 0.2547 +55567TIP3 H278309 9.374 11.605 10.123 0.1147 2.4610 0.9279 +55568TIP3 OH278310 8.219 6.071 22.308 0.0854 0.7149 0.1803 +55568TIP3 H178311 8.300 6.066 22.358 -0.8957 0.4211 1.8189 +55568TIP3 H278312 8.201 5.980 22.283 -0.4464 0.5731 1.0387 +55569TIP3 OH278313 0.839 6.942 11.021 0.2687 0.3335 0.2104 +55569TIP3 H178314 0.846 6.887 10.942 -1.1296 -0.1715 0.4110 +55569TIP3 H278315 0.893 6.897 11.086 0.0983 -0.1419 0.0261 +55570TIP3 OH278316 8.721 2.144 11.736 -0.4295 -0.0074 0.1307 +55570TIP3 H178317 8.808 2.115 11.763 -0.2284 0.0769 -0.4141 +55570TIP3 H278318 8.735 2.229 11.694 -0.7221 -0.1537 -0.2781 +55571TIP3 OH278319 1.599 8.225 10.014 0.3177 0.1066 -0.0310 +55571TIP3 H178320 1.683 8.237 10.059 0.6231 -1.3148 -0.1541 +55571TIP3 H278321 1.602 8.134 9.983 -2.5477 -1.1094 2.7270 +55572TIP3 OH278322 2.208 6.439 1.983 0.3697 0.3492 0.3431 +55572TIP3 H178323 2.133 6.386 1.957 -1.0566 1.6228 1.6387 +55572TIP3 H278324 2.248 6.389 2.054 0.5726 -0.1824 -0.1359 +55573TIP3 OH278325 10.729 6.279 21.463 -0.2181 -0.3538 -0.7236 +55573TIP3 H178326 10.692 6.351 21.413 0.6000 -0.1744 -1.0829 +55573TIP3 H278327 10.749 6.212 21.398 1.8968 0.3097 -0.8621 +55574TIP3 OH278328 6.081 6.397 13.941 -0.3680 -0.5336 -0.6144 +55574TIP3 H178329 6.046 6.460 14.004 2.1554 1.1447 -0.7504 +55574TIP3 H278330 6.076 6.313 13.986 -0.7232 0.2601 0.9068 +55575TIP3 OH278331 2.984 10.641 8.471 -0.5927 -0.0398 0.3218 +55575TIP3 H178332 2.924 10.568 8.457 1.1425 -1.4261 -0.2802 +55575TIP3 H278333 2.993 10.648 8.566 0.4036 -1.6904 0.3906 +55576TIP3 OH278334 1.742 11.341 1.799 -0.0138 -0.5945 -0.8899 +55576TIP3 H178335 1.731 11.255 1.838 2.3579 0.2999 2.1518 +55576TIP3 H278336 1.661 11.388 1.820 0.1578 -0.9766 0.6891 +55577TIP3 OH278337 5.894 0.857 8.606 -0.7038 -0.3069 -0.1300 +55577TIP3 H178338 5.953 0.819 8.541 -0.5447 0.3592 -0.3899 +55577TIP3 H278339 5.810 0.864 8.561 -0.2391 1.5736 -0.8350 +55578TIP3 OH278340 9.420 10.312 11.691 -0.5671 -0.4252 -0.4538 +55578TIP3 H178341 9.429 10.289 11.599 3.2209 -0.3582 -0.2801 +55578TIP3 H278342 9.469 10.394 11.700 -2.3455 0.5339 1.3486 +55579TIP3 OH278343 5.353 6.489 8.673 -0.1757 0.0433 -0.0280 +55579TIP3 H178344 5.292 6.463 8.604 0.0749 -2.8889 0.6794 +55579TIP3 H278345 5.316 6.569 8.710 -3.4175 -1.3252 0.0439 +55580TIP3 OH278346 0.834 3.045 8.447 -0.2952 0.6240 -0.2912 +55580TIP3 H178347 0.898 3.052 8.376 1.2929 -0.1595 0.9777 +55580TIP3 H278348 0.837 3.130 8.491 2.1048 -0.2424 1.4694 +55581TIP3 OH278349 0.196 3.470 22.755 0.0731 -0.4258 -0.3452 +55581TIP3 H178350 0.113 3.443 22.794 -0.4746 -0.1983 -1.3217 +55581TIP3 H278351 0.260 3.460 22.826 -0.8654 -0.1269 0.5675 +55582TIP3 OH278352 3.026 3.307 8.726 0.0810 0.0639 0.4209 +55582TIP3 H178353 3.046 3.220 8.761 0.6294 0.7973 2.0620 +55582TIP3 H278354 2.934 3.303 8.702 -0.0055 -0.8572 0.8586 +55583TIP3 OH278355 2.805 6.902 13.690 -0.1694 0.0012 -0.1870 +55583TIP3 H178356 2.723 6.938 13.656 -0.5853 -1.3555 -0.7106 +55583TIP3 H278357 2.837 6.844 13.620 0.8363 -0.0830 0.3181 +55584TIP3 OH278358 0.674 5.806 22.044 0.0040 -0.0536 0.0782 +55584TIP3 H178359 0.650 5.714 22.046 3.3550 -1.0767 -0.3853 +55584TIP3 H278360 0.689 5.825 21.951 -2.3697 1.5663 -0.0662 +55585TIP3 OH278361 4.315 6.353 1.030 0.4477 0.4171 1.0349 +55585TIP3 H178362 4.405 6.373 1.056 0.9037 2.0129 -1.4121 +55585TIP3 H278363 4.324 6.285 0.963 -0.0841 1.1394 0.2163 +55586TIP3 OH278364 11.456 10.028 10.695 0.0343 -0.2560 -0.2098 +55586TIP3 H178365 11.364 10.010 10.718 -0.1460 1.3734 0.4818 +55586TIP3 H278366 11.455 10.119 10.666 1.1365 -0.7756 -2.0436 +55587TIP3 OH278367 2.570 0.920 9.947 0.6484 -0.3822 -0.4961 +55587TIP3 H178368 2.483 0.930 9.986 1.1254 -0.4381 0.6103 +55587TIP3 H278369 2.593 0.829 9.964 0.3797 -0.7533 -1.9798 +55588TIP3 OH278370 1.815 11.017 12.252 0.6774 -0.0571 0.5672 +55588TIP3 H178371 1.889 10.962 12.277 1.3868 0.8745 0.5615 +55588TIP3 H278372 1.770 11.036 12.334 -0.0904 -1.3310 0.4770 +55589TIP3 OH278373 6.729 5.783 10.487 -0.1485 0.1772 -0.3697 +55589TIP3 H178374 6.713 5.863 10.438 0.9709 1.5683 1.4306 +55589TIP3 H278375 6.817 5.756 10.461 0.6421 1.1821 1.1291 +55590TIP3 OH278376 6.000 4.849 9.770 -0.5687 0.0615 0.1488 +55590TIP3 H178377 6.060 4.923 9.761 -1.5021 0.7793 -0.4237 +55590TIP3 H278378 6.050 4.774 9.737 0.2534 0.5047 0.3492 +55591TIP3 OH278379 7.445 10.253 2.132 -0.2526 -0.3318 0.5590 +55591TIP3 H178380 7.478 10.277 2.045 0.3198 -0.5670 0.7083 +55591TIP3 H278381 7.352 10.235 2.118 -0.0383 -0.9545 -0.1228 +55592TIP3 OH278382 10.788 1.074 11.642 0.2508 -0.1425 0.1860 +55592TIP3 H178383 10.860 1.122 11.683 1.2535 -1.6509 0.2612 +55592TIP3 H278384 10.713 1.090 11.700 0.9122 0.1624 0.9823 +55593TIP3 OH278385 1.059 1.440 22.451 0.5938 0.6312 -0.3671 +55593TIP3 H178386 1.042 1.347 22.440 -0.5134 0.7505 0.2192 +55593TIP3 H278387 1.116 1.446 22.528 -0.5684 0.5330 0.5112 +55594TIP3 OH278388 10.014 1.853 7.899 0.1556 0.2717 -0.0413 +55594TIP3 H178389 10.009 1.946 7.875 1.0090 0.1635 -0.6995 +55594TIP3 H278390 10.078 1.817 7.838 0.1344 -0.6663 0.4856 +55595TIP3 OH278391 9.887 4.276 3.629 0.2523 -0.2112 0.1841 +55595TIP3 H178392 9.923 4.294 3.716 -0.1108 -0.3123 0.3618 +55595TIP3 H278393 9.954 4.305 3.568 0.8564 -0.8790 0.5106 +55596TIP3 OH278394 2.515 9.123 9.054 0.4546 -0.0211 0.1599 +55596TIP3 H178395 2.476 9.189 8.997 2.5539 0.6385 -0.5794 +55596TIP3 H278396 2.457 9.047 9.045 -1.7632 1.5095 0.6900 +55597TIP3 OH278397 8.923 4.252 15.242 0.0902 0.2453 0.4412 +55597TIP3 H178398 8.841 4.292 15.271 -1.0746 -0.7002 -1.3779 +55597TIP3 H278399 8.921 4.163 15.277 -0.0633 -0.0463 -0.2987 +55598TIP3 OH278400 10.491 3.632 7.659 -0.5595 -0.5343 -0.1699 +55598TIP3 H178401 10.493 3.612 7.566 2.0383 0.0620 -0.3335 +55598TIP3 H278402 10.399 3.625 7.684 -1.5841 0.9120 -3.1081 +55599TIP3 OH278403 9.092 10.839 3.507 0.0267 0.3947 0.0055 +55599TIP3 H178404 9.164 10.875 3.560 0.2957 -0.1210 -0.0081 +55599TIP3 H278405 9.136 10.793 3.436 -0.3326 1.8303 -1.1983 +55600TIP3 OH278406 0.540 10.238 14.979 -0.5816 0.1862 0.2650 +55600TIP3 H178407 0.455 10.281 14.989 -0.7152 -0.3176 1.4100 +55600TIP3 H278408 0.603 10.307 15.000 -0.7547 0.2178 0.7039 +55601TIP3 OH278409 11.551 5.152 20.499 -0.5323 -0.1033 0.1440 +55601TIP3 H178410 11.624 5.203 20.463 -0.1210 -1.0783 -0.4290 +55601TIP3 H278411 11.589 5.103 20.571 -1.0181 0.6683 0.9487 +55602TIP3 OH278412 5.891 0.179 15.703 -0.2800 0.0416 0.4998 +55602TIP3 H178413 5.870 0.163 15.795 0.5493 -0.9290 0.5418 +55602TIP3 H278414 5.863 0.099 15.658 -0.9685 0.6330 -0.1483 +55603TIP3 OH278415 3.086 10.926 22.471 -0.0919 -0.1088 -0.1694 +55603TIP3 H178416 3.059 10.971 22.391 1.0524 -1.8327 -1.6150 +55603TIP3 H278417 3.065 10.834 22.455 0.8841 -0.5998 1.1986 +55604TIP3 OH278418 1.728 8.665 13.618 -0.2170 0.2939 -0.1702 +55604TIP3 H178419 1.661 8.666 13.549 1.3488 0.6153 -1.7652 +55604TIP3 H278420 1.788 8.594 13.592 -0.1324 -0.2699 1.4483 +55605TIP3 OH278421 7.384 8.887 15.044 -0.0046 0.6212 0.1489 +55605TIP3 H178422 7.405 8.948 15.114 0.8192 -0.2052 0.6538 +55605TIP3 H278423 7.290 8.871 15.052 0.1378 0.2894 1.2707 +55606TIP3 OH278424 8.469 11.557 11.794 -0.1314 -0.4428 -0.5108 +55606TIP3 H178425 8.510 11.545 11.880 0.3628 -1.3655 -0.8630 +55606TIP3 H278426 8.477 11.472 11.751 -0.1876 0.0644 -1.5595 +55607TIP3 OH278427 8.270 10.279 15.578 0.0800 -0.0758 0.0309 +55607TIP3 H178428 8.195 10.314 15.531 -0.2564 0.2902 0.8172 +55607TIP3 H278429 8.237 10.263 15.667 0.4952 -1.4299 -0.0242 +55608TIP3 OH278430 8.887 1.968 14.625 0.1201 -0.0213 0.6883 +55608TIP3 H178431 8.885 1.925 14.710 0.2563 -1.5413 -0.0423 +55608TIP3 H278432 8.960 2.030 14.631 -1.5839 1.9809 2.5728 +55609TIP3 OH278433 3.638 8.299 8.635 0.1360 -0.8630 -0.1135 +55609TIP3 H178434 3.587 8.378 8.619 0.7097 -0.2379 0.9925 +55609TIP3 H278435 3.574 8.234 8.662 -0.2561 -0.5305 -0.2373 +55610TIP3 OH278436 8.198 8.487 7.202 0.6260 -0.6526 0.6809 +55610TIP3 H178437 8.289 8.474 7.230 0.7177 -0.5638 0.4325 +55610TIP3 H278438 8.188 8.583 7.200 0.4116 -0.6669 1.0718 +55611TIP3 OH278439 10.819 3.838 14.005 0.1031 -0.2226 -0.0973 +55611TIP3 H178440 10.867 3.888 13.940 -0.5872 0.5693 -0.0182 +55611TIP3 H278441 10.735 3.883 14.012 0.5005 0.2736 2.0150 +55612TIP3 OH278442 7.826 3.173 14.042 0.2215 -0.4601 0.4710 +55612TIP3 H178443 7.768 3.201 13.971 2.3558 1.0025 -0.8154 +55612TIP3 H278444 7.914 3.179 14.004 1.6261 2.0556 3.6948 +55613TIP3 OH278445 8.612 9.828 12.220 -0.1871 0.5525 0.6930 +55613TIP3 H178446 8.536 9.797 12.171 -0.3139 -1.0599 1.8490 +55613TIP3 H278447 8.576 9.861 12.302 0.4569 -2.6707 2.4275 +55614TIP3 OH278448 7.958 6.298 12.292 -0.2478 -0.3401 0.2154 +55614TIP3 H178449 7.961 6.328 12.201 -0.2218 0.6739 0.5417 +55614TIP3 H278450 8.023 6.352 12.337 0.2066 -1.2827 0.7161 +55615TIP3 OH278451 1.395 6.076 8.218 0.3290 0.6855 -0.1843 +55615TIP3 H178452 1.315 6.028 8.240 -1.0598 2.3284 -1.3831 +55615TIP3 H278453 1.445 6.079 8.300 -0.7053 -0.5957 0.5283 +55616TIP3 OH278454 7.054 5.644 12.981 -0.6476 -0.1190 1.0632 +55616TIP3 H178455 7.123 5.695 12.938 -0.6698 -0.9293 -0.0005 +55616TIP3 H278456 7.097 5.563 13.007 -1.7601 -2.0900 -2.5288 +55617TIP3 OH278457 7.583 5.787 4.104 -0.0566 -0.0052 -0.2049 +55617TIP3 H178458 7.668 5.746 4.088 1.0038 1.3331 1.5435 +55617TIP3 H278459 7.526 5.753 4.035 1.7073 -1.4721 -1.0254 +55618TIP3 OH278460 7.261 7.223 1.545 -0.4546 -0.4501 0.6658 +55618TIP3 H178461 7.289 7.290 1.482 -4.3204 -0.6858 -1.6429 +55618TIP3 H278462 7.237 7.272 1.623 -1.4336 0.7575 -0.3279 +55619TIP3 OH278463 5.044 10.974 13.648 0.1334 0.0679 0.1874 +55619TIP3 H178464 5.011 11.009 13.566 -1.5216 0.6908 1.0761 +55619TIP3 H278465 5.081 10.889 13.625 -0.4694 0.1458 -1.1542 +55620TIP3 OH278466 0.978 6.603 11.895 0.1423 -0.5634 -0.5771 +55620TIP3 H178467 1.043 6.611 11.826 -0.3905 0.0776 -1.0192 +55620TIP3 H278468 1.017 6.542 11.958 1.0341 -0.4185 -0.9741 +55621TIP3 OH278469 11.378 7.513 13.938 -0.1740 0.3842 0.2101 +55621TIP3 H178470 11.310 7.459 13.897 0.6775 -0.1444 -0.5529 +55621TIP3 H278471 11.347 7.527 14.027 -1.0492 -0.2563 0.0237 +55622TIP3 OH278472 4.256 7.872 11.934 0.3191 -0.3709 -0.3055 +55622TIP3 H178473 4.340 7.842 11.900 1.2065 0.6096 0.9419 +55622TIP3 H278474 4.224 7.933 11.868 0.1374 -1.4151 -1.2088 +55623TIP3 OH278475 7.264 10.160 9.804 -0.6257 -0.3891 0.0470 +55623TIP3 H178476 7.194 10.225 9.809 -0.9668 -0.7490 0.0761 +55623TIP3 H278477 7.344 10.208 9.825 -1.1236 -0.3786 2.1068 +55624TIP3 OH278478 1.792 3.873 10.147 0.3186 -0.0164 0.2779 +55624TIP3 H178479 1.842 3.800 10.110 0.0516 0.3513 -0.8338 +55624TIP3 H278480 1.760 3.921 10.071 0.3730 1.1860 0.9942 +55625TIP3 OH278481 6.593 1.410 11.768 -0.5033 -0.0059 -0.7834 +55625TIP3 H178482 6.629 1.498 11.758 -0.4479 0.1742 0.7471 +55625TIP3 H278483 6.665 1.351 11.745 0.1386 0.3594 0.2250 +55626TIP3 OH278484 9.038 3.263 11.031 0.7148 0.1562 -0.4970 +55626TIP3 H178485 9.066 3.354 11.038 0.9287 0.0387 0.2758 +55626TIP3 H278486 9.108 3.213 11.072 0.9985 -0.4365 -1.6616 +55627TIP3 OH278487 0.433 9.242 12.829 0.0093 -0.6743 0.2896 +55627TIP3 H178488 0.523 9.273 12.833 -0.2928 0.0362 2.2634 +55627TIP3 H278489 0.414 9.238 12.735 0.6014 3.6418 -0.2205 +55628TIP3 OH278490 6.193 5.817 1.391 0.0490 -0.1567 0.3351 +55628TIP3 H178491 6.215 5.724 1.404 -0.0209 -0.1260 0.6859 +55628TIP3 H278492 6.273 5.856 1.357 -0.0910 -0.4607 -0.3737 +55629TIP3 OH278493 11.077 4.775 2.132 0.4130 -0.2450 0.3213 +55629TIP3 H178494 11.064 4.734 2.046 0.5291 -0.7797 0.5545 +55629TIP3 H278495 11.170 4.793 2.136 0.7258 -1.8366 1.0327 +55630TIP3 OH278496 3.442 0.142 9.434 0.4667 -0.1874 -0.1062 +55630TIP3 H178497 3.486 0.113 9.354 0.8238 -0.1989 0.0916 +55630TIP3 H278498 3.367 0.084 9.443 -1.0005 1.3209 -1.7430 +55631TIP3 OH278499 4.179 11.289 9.129 -0.1783 0.5294 0.1906 +55631TIP3 H178500 4.196 11.198 9.153 0.7424 0.3964 -0.9095 +55631TIP3 H278501 4.262 11.321 9.095 -1.2469 0.8288 -2.3459 +55632TIP3 OH278502 4.147 4.029 10.554 -0.4487 -0.3839 0.0412 +55632TIP3 H178503 4.242 4.021 10.544 -0.6003 -0.6408 -1.3045 +55632TIP3 H278504 4.118 3.941 10.577 -0.3402 -0.2303 0.8165 +55633TIP3 OH278505 1.546 6.633 9.123 -0.3154 0.3593 0.1151 +55633TIP3 H178506 1.624 6.671 9.083 -0.5028 1.3222 0.6359 +55633TIP3 H278507 1.579 6.564 9.180 0.2136 1.0715 0.6895 +55634TIP3 OH278508 7.193 7.397 23.522 0.6649 -0.1178 0.6067 +55634TIP3 H178509 7.128 7.335 23.555 1.6953 -0.9745 1.0766 +55634TIP3 H278510 7.267 7.389 23.582 1.7389 -0.1402 -0.6809 +55635TIP3 OH278511 5.237 7.115 14.142 0.4064 -0.3216 -0.1563 +55635TIP3 H178512 5.226 7.165 14.223 -1.1632 -0.1493 -0.4347 +55635TIP3 H278513 5.234 7.181 14.073 1.4421 -0.4988 -0.3794 +55636TIP3 OH278514 5.215 1.402 12.359 0.2068 -0.4199 0.1412 +55636TIP3 H178515 5.161 1.475 12.330 0.9528 0.3418 0.6188 +55636TIP3 H278516 5.297 1.411 12.310 -0.2518 -1.8574 -0.9540 +55637TIP3 OH278517 8.151 5.183 13.320 -0.6328 0.2584 0.5599 +55637TIP3 H178518 8.160 5.106 13.376 -0.0336 -0.0326 0.0785 +55637TIP3 H278519 8.201 5.251 13.365 0.1886 -0.0870 0.1905 +55638TIP3 OH278520 3.020 2.627 11.264 -0.5928 -0.1976 0.0028 +55638TIP3 H178521 2.974 2.706 11.234 -0.2207 -0.0524 -0.1885 +55638TIP3 H278522 2.951 2.574 11.305 -0.6831 0.6361 0.9692 +55639TIP3 OH278523 7.039 4.251 11.330 -0.4715 -0.4103 0.1026 +55639TIP3 H178524 7.075 4.307 11.261 1.0903 -0.1031 1.1157 +55639TIP3 H278525 6.999 4.312 11.392 -1.0088 -0.6132 -0.0435 +55640TIP3 OH278526 7.725 9.796 9.689 0.5952 0.1040 -0.0752 +55640TIP3 H178527 7.666 9.781 9.615 0.4808 -1.0621 0.2273 +55640TIP3 H278528 7.724 9.713 9.737 2.0365 0.2497 0.2576 +55641TIP3 OH278529 8.609 1.909 15.703 0.5564 -0.2930 -0.1216 +55641TIP3 H178530 8.642 1.947 15.785 -1.1542 -1.9854 1.4688 +55641TIP3 H278531 8.678 1.848 15.676 0.4629 -0.9621 1.0426 +55642TIP3 OH278532 5.548 2.467 9.965 0.2017 0.1545 -0.2333 +55642TIP3 H178533 5.531 2.403 10.035 -0.9824 0.4616 -0.2160 +55642TIP3 H278534 5.498 2.434 9.891 2.5203 -0.9062 -1.4214 +55643TIP3 OH278535 7.133 8.924 8.855 -0.1712 -0.4310 -0.0731 +55643TIP3 H178536 7.080 8.844 8.851 -0.3013 -0.3367 -0.2074 +55643TIP3 H278537 7.172 8.922 8.943 -1.1552 -0.0106 0.3863 +55644TIP3 OH278538 10.579 9.350 21.067 0.2122 -0.1780 -0.3206 +55644TIP3 H178539 10.501 9.349 21.011 0.1508 0.8552 -0.2653 +55644TIP3 H278540 10.589 9.441 21.093 1.2952 -0.3439 -0.1117 +55645TIP3 OH278541 6.684 5.955 13.040 0.4164 0.2186 0.3667 +55645TIP3 H178542 6.742 5.899 12.987 0.0525 1.2691 -1.1982 +55645TIP3 H278543 6.729 5.962 13.124 0.7580 -1.9301 0.4367 +55646TIP3 OH278544 10.412 1.932 8.115 0.2411 -0.1711 0.2800 +55646TIP3 H178545 10.396 2.026 8.102 1.9328 -0.0246 -1.3048 +55646TIP3 H278546 10.373 1.890 8.038 0.2009 -0.6655 0.5691 +55647TIP3 OH278547 7.486 0.513 10.921 -0.0109 0.0653 -0.1586 +55647TIP3 H178548 7.514 0.578 10.857 0.4277 3.0248 2.7833 +55647TIP3 H278549 7.392 0.502 10.905 0.3313 -0.3434 -2.1125 +55648TIP3 OH278550 2.692 5.131 12.956 -0.0717 -0.0692 0.5434 +55648TIP3 H178551 2.607 5.176 12.956 -0.5696 -0.9415 -0.9244 +55648TIP3 H278552 2.700 5.095 12.868 0.9789 -1.6058 1.2262 +55649TIP3 OH278553 1.940 3.412 13.593 -0.1564 0.5570 0.4375 +55649TIP3 H178554 1.917 3.505 13.603 -2.4230 -0.0225 1.0583 +55649TIP3 H278555 1.978 3.406 13.505 -3.7699 1.4288 -1.3556 +55650TIP3 OH278556 3.977 4.341 8.656 0.1942 -0.1241 -0.1779 +55650TIP3 H178557 3.960 4.369 8.746 -0.2463 0.4067 -0.4230 +55650TIP3 H278558 3.904 4.283 8.634 0.0205 0.1653 -0.3718 +55651TIP3 OH278559 5.564 9.759 9.952 0.7174 -0.1163 0.2846 +55651TIP3 H178560 5.475 9.724 9.957 1.4057 -2.2387 -0.9841 +55651TIP3 H278561 5.595 9.759 10.042 -0.0445 -0.8105 0.5647 +55652TIP3 OH278562 4.301 10.350 7.776 -0.0663 -0.4868 0.0659 +55652TIP3 H178563 4.208 10.347 7.795 -0.0401 -0.3695 0.2089 +55652TIP3 H278564 4.344 10.324 7.858 0.1100 1.7938 0.7560 +55653TIP3 OH278565 1.457 0.338 8.176 0.6895 -0.2031 0.4235 +55653TIP3 H178566 1.540 0.294 8.160 0.8994 -0.4299 1.9251 +55653TIP3 H278567 1.429 0.370 8.091 0.2128 -3.7115 -0.8835 +55654TIP3 OH278568 5.610 5.242 15.532 -0.0494 -0.4617 0.3629 +55654TIP3 H178569 5.679 5.186 15.566 0.3954 0.3616 0.8581 +55654TIP3 H278570 5.571 5.283 15.609 0.4431 0.8152 -0.0346 +55655TIP3 OH278571 6.405 4.417 10.138 0.0112 0.0173 -0.6309 +55655TIP3 H178572 6.432 4.403 10.228 2.5086 2.2072 -0.9217 +55655TIP3 H278573 6.442 4.502 10.115 -0.9048 -0.2833 -3.6059 +55656TIP3 OH278574 7.297 6.816 9.371 -0.3016 0.3978 0.3737 +55656TIP3 H178575 7.281 6.898 9.324 0.2346 0.6302 0.5936 +55656TIP3 H278576 7.391 6.803 9.365 0.0631 1.3631 2.8886 +55657TIP3 OH278577 1.531 0.153 15.157 0.1797 -0.2903 -0.9298 +55657TIP3 H178578 1.493 0.068 15.178 0.5711 -0.2693 -0.1183 +55657TIP3 H278579 1.503 0.211 15.228 1.8714 -0.3243 -0.2049 +55658TIP3 OH278580 0.309 7.680 10.662 0.4820 0.2600 0.2001 +55658TIP3 H178581 0.232 7.631 10.690 1.2133 -1.0016 0.0757 +55658TIP3 H278582 0.355 7.702 10.743 0.0959 0.8649 0.2628 +55659TIP3 OH278583 2.109 0.446 14.177 0.0447 0.1572 0.7754 +55659TIP3 H178584 2.091 0.492 14.095 -0.3583 -2.5315 -0.7861 +55659TIP3 H278585 2.114 0.515 14.243 -1.4100 2.3108 -1.1961 +55660TIP3 OH278586 6.201 5.386 9.431 0.0567 0.0353 -0.0075 +55660TIP3 H178587 6.147 5.325 9.481 -1.9028 1.3266 -0.4587 +55660TIP3 H278588 6.218 5.459 9.491 1.4511 -0.3911 0.1634 +55661TIP3 OH278589 0.270 7.422 10.978 -0.1224 0.0132 -0.2058 +55661TIP3 H178590 0.207 7.422 11.050 0.8824 -0.1202 0.7118 +55661TIP3 H278591 0.299 7.513 10.972 1.1590 -0.2938 0.8369 +55662TIP3 OH278592 6.310 4.232 15.800 -0.5955 0.3542 0.0723 +55662TIP3 H178593 6.251 4.279 15.858 -1.4602 -0.8203 0.1772 +55662TIP3 H278594 6.370 4.186 15.859 -0.6315 0.2270 0.0099 +55663TIP3 OH278595 3.440 9.332 13.804 -0.0710 -0.1094 0.3291 +55663TIP3 H178596 3.358 9.380 13.801 0.3036 0.6620 1.5462 +55663TIP3 H278597 3.474 9.348 13.892 0.9319 -1.1729 0.1662 +55664TIP3 OH278598 10.811 2.878 13.800 0.0765 0.0959 -0.3425 +55664TIP3 H178599 10.749 2.879 13.727 0.7829 -1.2398 -0.9960 +55664TIP3 H278600 10.757 2.865 13.877 -0.7341 1.9774 -0.5362 +55665TIP3 OH278601 7.067 10.549 3.517 -0.1490 0.2886 -0.0905 +55665TIP3 H178602 7.135 10.563 3.584 -0.8767 0.9864 0.5232 +55665TIP3 H278603 7.115 10.550 3.434 0.6205 0.5652 0.3440 +55666TIP3 OH278604 0.158 2.397 8.217 0.6260 -0.2512 0.0175 +55666TIP3 H178605 0.120 2.470 8.167 2.0811 0.0950 -0.6399 +55666TIP3 H278606 0.173 2.329 8.152 0.0847 -0.8137 0.4773 +55667TIP3 OH278607 9.757 0.347 10.433 -0.1584 0.1193 -0.1552 +55667TIP3 H178608 9.758 0.251 10.429 -0.5242 0.1388 -0.7776 +55667TIP3 H278609 9.766 0.376 10.342 0.3850 0.6878 0.0667 +55668TIP3 OH278610 9.211 11.144 10.966 0.3906 -0.1760 -0.1389 +55668TIP3 H178611 9.139 11.187 11.012 -1.2685 0.2630 -2.9170 +55668TIP3 H278612 9.187 11.051 10.965 -0.4821 0.0347 -1.5048 +55669TIP3 OH278613 5.374 0.043 16.421 0.0970 0.5870 -0.0475 +55669TIP3 H178614 5.341 -0.043 16.398 0.7317 0.2956 0.1106 +55669TIP3 H278615 5.313 0.104 16.380 -1.6597 0.0854 1.7193 +55670TIP3 OH278616 9.900 3.586 20.160 -0.2499 0.4238 0.6398 +55670TIP3 H178617 9.817 3.610 20.118 0.0371 -0.7637 -0.6716 +55670TIP3 H278618 9.918 3.497 20.130 1.4347 0.5976 1.0129 +55671TIP3 OH278619 6.099 0.945 10.403 0.1055 -0.1207 -0.1624 +55671TIP3 H178620 6.074 0.853 10.412 -1.9111 -0.0638 -3.4640 +55671TIP3 H278621 6.098 0.961 10.309 0.0561 3.3778 0.2909 +55672TIP3 OH278622 10.185 0.826 23.128 -0.2158 -0.2338 -0.0873 +55672TIP3 H178623 10.241 0.874 23.067 0.7187 0.6112 1.3504 +55672TIP3 H278624 10.233 0.745 23.146 -0.4289 -0.4256 -0.3906 +55673TIP3 OH278625 7.008 10.566 8.333 0.4064 -0.4140 0.1977 +55673TIP3 H178626 6.933 10.571 8.274 -1.0398 -0.0552 2.0035 +55673TIP3 H278627 7.066 10.636 8.302 -0.8945 0.6031 -0.0425 +55674TIP3 OH278628 0.263 7.575 11.592 -0.6811 0.4907 0.1217 +55674TIP3 H178629 0.344 7.615 11.622 1.0389 -1.0146 -2.2075 +55674TIP3 H278630 0.201 7.592 11.663 1.9621 0.5875 2.6029 +55675TIP3 OH278631 5.747 0.196 10.787 0.2403 0.1659 -0.0484 +55675TIP3 H178632 5.729 0.102 10.796 -0.2796 0.3231 0.6152 +55675TIP3 H278633 5.665 0.234 10.755 0.4655 0.3937 -0.3720 +55676TIP3 OH278634 4.260 8.911 3.946 0.0265 -0.3616 0.3243 +55676TIP3 H178635 4.217 8.930 4.029 1.1791 0.1076 0.8347 +55676TIP3 H278636 4.329 8.848 3.968 0.0638 -0.5726 -0.3558 +55677TIP3 OH278637 1.936 5.013 13.268 0.1475 -0.1515 0.1172 +55677TIP3 H178638 1.845 5.040 13.280 0.3102 0.4107 0.1586 +55677TIP3 H278639 1.935 4.959 13.189 -0.1088 0.4808 -0.3271 +55678TIP3 OH278640 9.932 5.854 12.132 -0.3632 0.1178 -0.2527 +55678TIP3 H178641 9.864 5.915 12.103 0.2403 0.5462 -0.8123 +55678TIP3 H278642 10.000 5.860 12.065 -0.3037 -1.2173 -0.3425 +55679TIP3 OH278643 0.996 4.410 12.655 0.1304 -0.3797 0.0509 +55679TIP3 H178644 1.086 4.396 12.626 0.3790 -0.8667 0.9789 +55679TIP3 H278645 0.986 4.505 12.659 -0.2942 -0.2342 -2.6240 +55680TIP3 OH278646 0.455 1.172 11.007 0.3596 0.3002 0.0432 +55680TIP3 H178647 0.526 1.108 11.006 -0.9002 -1.1726 0.5260 +55680TIP3 H278648 0.388 1.136 10.949 -0.5105 1.0062 0.5578 +55681TIP3 OH278649 3.302 2.825 12.787 -0.0390 -0.0558 -0.0055 +55681TIP3 H178650 3.347 2.781 12.715 0.7519 -0.3923 0.6889 +55681TIP3 H278651 3.356 2.902 12.805 -0.6057 0.3969 -0.2202 +55682TIP3 OH278652 8.046 3.480 15.074 -0.4268 0.3343 -0.1643 +55682TIP3 H178653 8.111 3.448 15.137 -0.5479 0.7178 0.1579 +55682TIP3 H278654 8.062 3.574 15.068 0.5613 0.0972 -1.8465 +55683TIP3 OH278655 10.152 0.312 15.826 -0.0840 -0.1489 0.0100 +55683TIP3 H178656 10.178 0.326 15.917 0.4869 -0.8154 -0.0421 +55683TIP3 H278657 10.226 0.266 15.787 -1.5012 -2.5706 -0.0120 +55684TIP3 OH278658 5.767 10.632 9.494 0.2486 -0.3296 -0.1952 +55684TIP3 H178659 5.831 10.649 9.424 -0.2835 -0.6476 -0.7633 +55684TIP3 H278660 5.748 10.538 9.486 0.5205 -0.4616 0.6667 +55685TIP3 OH278661 0.892 1.681 11.689 0.3279 0.1867 -0.2198 +55685TIP3 H178662 0.802 1.657 11.665 0.5992 -0.0933 -0.9838 +55685TIP3 H278663 0.927 1.603 11.732 0.3799 0.0972 -0.4209 +55686TIP3 OH278664 2.662 3.276 9.515 -0.0882 0.1108 -0.6715 +55686TIP3 H178665 2.628 3.280 9.425 2.8163 0.3182 -1.8467 +55686TIP3 H278666 2.652 3.184 9.539 -0.5522 -0.0262 -1.3425 +55687TIP3 OH278667 8.420 2.542 15.391 -0.4953 -0.1673 0.1024 +55687TIP3 H178668 8.457 2.563 15.477 -2.2733 0.0036 0.8795 +55687TIP3 H278669 8.494 2.545 15.331 1.5181 -3.7153 2.1115 +55688TIP3 OH278670 6.589 1.054 12.365 -0.6451 0.2469 -0.2409 +55688TIP3 H178671 6.543 0.972 12.383 -0.1502 0.2560 1.2073 +55688TIP3 H278672 6.616 1.086 12.451 -1.6810 2.4597 -0.6664 +55689TIP3 OH278673 10.244 5.720 9.669 -0.0124 -0.1509 0.2337 +55689TIP3 H178674 10.181 5.648 9.672 0.6754 -0.7455 0.9682 +55689TIP3 H278675 10.243 5.758 9.756 -0.5891 0.9448 -0.2349 +55690TIP3 OH278676 3.824 4.117 8.989 0.0139 0.2600 -0.2415 +55690TIP3 H178677 3.910 4.136 9.027 -0.3810 0.9582 0.3265 +55690TIP3 H278678 3.789 4.202 8.965 -0.1995 -0.0870 -1.1942 +55691TIP3 OH278679 4.181 7.558 13.286 -0.1607 -0.1035 0.5972 +55691TIP3 H178680 4.159 7.646 13.256 1.5153 0.7791 1.7833 +55691TIP3 H278681 4.141 7.552 13.373 -0.7471 -0.7504 0.2926 +55692TIP3 OH278682 2.864 1.609 8.614 0.1490 0.2701 -0.3075 +55692TIP3 H178683 2.906 1.541 8.668 0.2658 0.6553 0.0946 +55692TIP3 H278684 2.884 1.584 8.524 0.7106 0.0994 -0.1434 +55693TIP3 OH278685 5.461 5.636 9.657 0.3126 -0.2190 -0.0955 +55693TIP3 H178686 5.475 5.726 9.686 0.7910 -0.4786 0.5008 +55693TIP3 H278687 5.538 5.616 9.602 1.0606 -0.7977 1.1127 +55694TIP3 OH278688 5.694 4.378 11.957 -0.3692 0.1412 -0.3510 +55694TIP3 H178689 5.722 4.317 12.025 -2.1653 -0.1149 0.2058 +55694TIP3 H278690 5.715 4.464 11.992 2.7844 -0.0555 -1.4125 +55695TIP3 OH278691 10.361 5.597 9.332 0.1314 0.1243 -0.8309 +55695TIP3 H178692 10.376 5.503 9.342 0.7452 0.3798 1.0040 +55695TIP3 H278693 10.447 5.633 9.310 0.1397 0.4046 -0.3324 +55696TIP3 OH278694 5.002 9.915 16.029 0.2254 0.3835 -0.1846 +55696TIP3 H178695 4.917 9.954 16.048 -0.2909 -0.5041 -0.5783 +55696TIP3 H278696 4.980 9.831 15.989 1.2637 1.2297 -2.6883 +55697TIP3 OH278697 8.261 1.931 13.966 0.1287 -0.0685 0.3128 +55697TIP3 H178698 8.285 1.917 14.057 -0.4755 -1.7744 0.2531 +55697TIP3 H278699 8.292 1.853 13.920 0.9160 1.0019 -1.0603 +55698TIP3 OH278700 4.792 3.039 12.402 -0.4075 0.2169 -0.3198 +55698TIP3 H178701 4.750 3.123 12.386 1.0688 1.0376 -0.0198 +55698TIP3 H278702 4.803 3.000 12.315 0.3223 1.0433 -0.6007 +55699TIP3 OH278703 10.032 5.271 7.783 -0.1912 0.3365 0.4323 +55699TIP3 H178704 10.109 5.271 7.726 0.2058 -0.7685 0.9424 +55699TIP3 H278705 9.969 5.327 7.738 -0.2239 -1.1866 -1.5354 +55700TIP3 OH278706 7.816 1.107 13.536 0.1924 0.2673 0.6855 +55700TIP3 H178707 7.819 1.159 13.616 0.2586 2.8436 -0.8715 +55700TIP3 H278708 7.730 1.126 13.498 0.6485 0.1066 -0.4787 +55701TIP3 OH278709 4.354 5.152 9.586 -0.5142 0.0076 -0.6569 +55701TIP3 H178710 4.382 5.232 9.542 -1.0197 0.3649 -0.3436 +55701TIP3 H278711 4.271 5.129 9.544 -0.7605 0.0840 -0.2167 +55702TIP3 OH278712 9.525 0.888 9.462 -0.1518 0.0286 -0.4105 +55702TIP3 H178713 9.486 0.881 9.375 -1.1008 -0.2987 0.0131 +55702TIP3 H278714 9.572 0.805 9.474 -0.0284 0.0711 -0.6147 +55703TIP3 OH278715 3.744 10.917 15.215 0.2342 -0.4976 -0.1953 +55703TIP3 H178716 3.701 10.834 15.233 0.0743 -0.2788 0.4596 +55703TIP3 H278717 3.679 10.969 15.169 0.1330 -0.5237 -0.0814 +55704TIP3 OH278718 8.698 9.695 14.127 -0.4970 0.2360 -0.0781 +55704TIP3 H178719 8.752 9.664 14.054 0.3837 0.9231 0.2668 +55704TIP3 H278720 8.623 9.636 14.128 0.9298 -1.6871 0.3021 +55705TIP3 OH278721 4.915 0.186 11.178 0.4991 -0.4645 -0.7686 +55705TIP3 H178722 4.938 0.278 11.194 -0.8200 0.2513 -2.6677 +55705TIP3 H278723 4.918 0.146 11.265 -0.1487 1.6664 0.3250 +55706TIP3 OH278724 0.923 8.128 15.465 0.1694 -0.2216 0.0087 +55706TIP3 H178725 0.904 8.040 15.430 -0.7776 0.1775 -0.5170 +55706TIP3 H278726 0.874 8.132 15.547 -0.1949 -0.0150 -0.2144 +55707TIP3 OH278727 9.222 3.089 15.687 -0.0838 -0.3041 -0.2633 +55707TIP3 H178728 9.177 3.024 15.633 -0.3874 -0.2752 -0.0460 +55707TIP3 H278729 9.182 3.081 15.773 0.4467 -0.3948 -0.0215 +55708TIP3 OH278730 10.765 1.461 11.434 0.0785 -0.0638 0.4163 +55708TIP3 H178731 10.715 1.385 11.402 0.2857 0.5387 -1.4621 +55708TIP3 H278732 10.855 1.444 11.405 -0.3923 2.3225 -3.0286 +55709TIP3 OH278733 2.200 6.206 20.460 0.4075 -0.2772 -0.5017 +55709TIP3 H178734 2.266 6.259 20.505 -0.1310 0.5472 -0.6717 +55709TIP3 H278735 2.139 6.269 20.424 0.1535 -0.9832 -1.3441 +55710TIP3 OH278736 5.064 11.173 15.372 -0.0396 0.7308 -0.1859 +55710TIP3 H178737 5.138 11.114 15.358 1.1270 1.2264 3.1522 +55710TIP3 H278738 5.103 11.260 15.379 -1.0797 1.1715 0.3352 +55711TIP3 OH278739 2.032 7.244 12.472 0.9089 0.2736 -0.0484 +55711TIP3 H178740 2.111 7.298 12.460 -0.0072 1.2290 -2.4253 +55711TIP3 H278741 2.037 7.178 12.403 -1.3551 1.7024 -1.7234 +55712TIP3 OH278742 8.336 0.334 10.266 -0.7333 -0.4446 -0.5882 +55712TIP3 H178743 8.430 0.323 10.250 -0.7016 -1.7700 0.3189 +55712TIP3 H278744 8.331 0.360 10.358 -1.1282 2.7647 -1.3963 +55713TIP3 OH278745 2.848 10.383 11.566 0.5322 0.0203 -0.2356 +55713TIP3 H178746 2.756 10.371 11.592 0.6918 2.1549 1.5736 +55713TIP3 H278747 2.846 10.453 11.501 0.9623 1.1650 0.9382 +55714TIP3 OH278748 1.418 2.294 13.277 0.2921 0.1899 -0.1097 +55714TIP3 H178749 1.484 2.342 13.227 -0.7611 0.4997 -1.2473 +55714TIP3 H278750 1.417 2.207 13.236 0.7403 -0.1599 0.6073 +55715TIP3 OH278751 5.237 1.507 13.382 0.1760 -0.0168 -0.2365 +55715TIP3 H178752 5.142 1.511 13.385 0.1559 -0.6600 1.8999 +55715TIP3 H278753 5.263 1.588 13.338 -1.2936 1.6725 1.7757 +55716TIP3 OH278754 3.640 0.721 12.868 0.4860 -0.0103 0.4131 +55716TIP3 H178755 3.654 0.706 12.774 0.5670 0.0999 0.4072 +55716TIP3 H278756 3.563 0.669 12.889 0.5882 -0.1948 0.3293 +55717TIP3 OH278757 3.283 8.460 11.279 0.4717 0.5056 0.2102 +55717TIP3 H178758 3.257 8.450 11.188 -0.2233 0.8809 0.3667 +55717TIP3 H278759 3.329 8.378 11.300 2.5806 1.2895 -1.1047 +55718TIP3 OH278760 6.733 8.699 23.468 0.2171 0.1444 -0.0861 +55718TIP3 H178761 6.687 8.746 23.399 -1.4226 1.1679 1.6170 +55718TIP3 H278762 6.785 8.766 23.513 -0.2134 -0.1241 0.8363 +55719TIP3 OH278763 7.778 6.444 14.155 0.0025 -0.3846 0.2494 +55719TIP3 H178764 7.700 6.443 14.211 -0.9364 0.2900 -1.0031 +55719TIP3 H278765 7.756 6.385 14.083 1.5032 -1.8764 0.9419 +55720TIP3 OH278766 3.984 6.142 9.235 0.2869 -0.1436 -0.1175 +55720TIP3 H178767 4.026 6.081 9.296 -1.9670 -1.1718 0.5033 +55720TIP3 H278768 3.994 6.227 9.277 -0.0921 -0.6593 1.0637 +55721TIP3 OH278769 1.135 3.341 8.190 0.3078 -0.3630 0.0626 +55721TIP3 H178770 1.200 3.300 8.133 -0.6813 -2.7283 0.5208 +55721TIP3 H278771 1.080 3.392 8.131 0.3345 -1.3732 -0.8728 +55722TIP3 OH278772 1.378 11.115 20.651 0.0578 0.1075 -0.1274 +55722TIP3 H178773 1.370 11.057 20.727 0.6178 -0.0026 -0.1447 +55722TIP3 H278774 1.458 11.165 20.668 -0.5993 1.1315 0.0599 +55723TIP3 OH278775 2.621 1.237 13.819 -0.0269 -0.0283 -0.2596 +55723TIP3 H178776 2.705 1.248 13.864 0.1642 -2.4645 0.1490 +55723TIP3 H278777 2.570 1.181 13.877 -0.7698 -1.0969 -1.8641 +55724TIP3 OH278778 0.562 2.939 3.574 -0.0037 0.6250 0.1222 +55724TIP3 H178779 0.584 3.012 3.633 -1.7332 -0.6102 2.4482 +55724TIP3 H278780 0.631 2.875 3.590 -1.0573 -0.1690 1.7601 +55725TIP3 OH278781 0.315 6.510 11.672 0.6466 0.6249 0.2742 +55725TIP3 H178782 0.346 6.579 11.730 -0.6558 1.3135 0.1985 +55725TIP3 H278783 0.302 6.434 11.730 -2.3342 1.7933 1.3629 +55726TIP3 OH278784 8.950 3.527 13.299 -0.6547 -0.6453 -0.1695 +55726TIP3 H178785 8.860 3.548 13.273 -0.5584 0.3150 0.2578 +55726TIP3 H278786 8.969 3.445 13.253 -1.3683 -0.2923 -1.1372 +55727TIP3 OH278787 2.511 0.365 13.406 -0.0113 0.4227 0.1573 +55727TIP3 H178788 2.495 0.290 13.463 1.7464 -0.4318 -0.4131 +55727TIP3 H278789 2.591 0.343 13.358 0.2013 2.3893 -0.4946 +55728TIP3 OH278790 3.816 5.179 11.806 0.7111 0.0137 -0.0280 +55728TIP3 H178791 3.788 5.106 11.752 1.7770 0.2361 -0.9219 +55728TIP3 H278792 3.818 5.254 11.746 0.5673 0.5801 0.6512 +55729TIP3 OH278793 7.615 7.063 12.709 -0.3581 -0.1388 0.5992 +55729TIP3 H178794 7.700 7.022 12.697 -0.1720 0.2583 0.5415 +55729TIP3 H278795 7.606 7.122 12.634 -1.5634 -1.6461 -0.5019 +55730TIP3 OH278796 6.112 2.700 13.115 0.1593 0.4509 -0.6342 +55730TIP3 H178797 6.105 2.722 13.208 2.4995 -1.3235 0.0572 +55730TIP3 H278798 6.022 2.707 13.082 -0.5236 2.4877 1.3849 +55731TIP3 OH278799 10.906 0.524 1.737 -0.0698 0.2904 0.2183 +55731TIP3 H178800 10.862 0.606 1.713 0.0134 -0.0588 -1.2068 +55731TIP3 H278801 10.994 0.532 1.701 -0.4060 -0.8663 -0.9446 +55732TIP3 OH278802 6.207 10.457 15.734 0.0262 -0.2876 -0.4447 +55732TIP3 H178803 6.283 10.514 15.741 1.9464 -2.8052 1.1651 +55732TIP3 H278804 6.188 10.453 15.641 -1.5226 4.3766 -0.5526 +55733TIP3 OH278805 2.038 8.936 12.320 0.3720 0.4176 0.3087 +55733TIP3 H178806 2.012 9.014 12.368 0.7349 0.9936 -0.4162 +55733TIP3 H278807 2.091 8.969 12.247 1.7136 -0.5885 0.7776 +55734TIP3 OH278808 5.683 8.584 7.844 -0.9471 -0.3964 -0.1568 +55734TIP3 H178809 5.702 8.498 7.806 2.6168 -1.4483 3.2366 +55734TIP3 H278810 5.766 8.632 7.836 -1.3124 0.7946 2.2738 +55735TIP3 OH278811 5.002 0.677 13.937 0.1173 0.1977 -0.0148 +55735TIP3 H178812 5.095 0.677 13.961 -0.1692 0.8032 1.1487 +55735TIP3 H278813 4.973 0.766 13.954 -0.4292 0.3075 -1.4264 +55736TIP3 OH278814 7.543 8.932 15.326 -1.0859 0.1963 0.1463 +55736TIP3 H178815 7.454 8.959 15.349 -0.7671 0.3163 1.3186 +55736TIP3 H278816 7.597 8.969 15.395 0.1554 1.7607 -1.5710 +55737TIP3 OH278817 11.025 3.196 10.630 0.0784 -0.3639 -0.3028 +55737TIP3 H178818 11.100 3.245 10.663 0.5866 -0.8235 -0.7556 +55737TIP3 H278819 11.040 3.106 10.662 -1.2716 -0.0793 1.2430 +55738TIP3 OH278820 3.231 4.344 19.607 -0.5399 -0.2625 0.9006 +55738TIP3 H178821 3.220 4.249 19.619 2.5622 -1.4306 -2.9768 +55738TIP3 H278822 3.313 4.364 19.652 -0.4041 0.1908 0.4606 +55739TIP3 OH278823 7.943 10.717 20.332 -0.4550 0.3247 -0.6537 +55739TIP3 H178824 8.030 10.732 20.294 -0.3095 -1.5066 -1.1418 +55739TIP3 H278825 7.883 10.734 20.260 -0.3750 -0.0728 -0.8197 +55740TIP3 OH278826 1.039 2.717 10.668 -0.0493 -0.0505 0.0538 +55740TIP3 H178827 1.022 2.811 10.661 -1.1130 -0.1259 1.2774 +55740TIP3 H278828 1.112 2.710 10.730 0.2838 -0.0365 -0.3258 +55741TIP3 OH278829 0.819 7.393 10.306 -0.2163 -0.0036 -0.0998 +55741TIP3 H178830 0.810 7.475 10.355 -0.4976 0.8654 -1.5418 +55741TIP3 H278831 0.775 7.410 10.223 -0.3002 -1.6443 -0.4159 +55742TIP3 OH278832 9.848 2.942 10.732 -0.2549 0.0201 0.3484 +55742TIP3 H178833 9.860 2.977 10.820 0.7174 -0.1873 0.3093 +55742TIP3 H278834 9.833 3.019 10.677 0.4469 0.2590 0.4900 +55743TIP3 OH278835 7.444 5.456 14.047 0.0019 0.3434 0.3979 +55743TIP3 H178836 7.426 5.372 14.089 -1.2584 0.0815 -0.6194 +55743TIP3 H278837 7.459 5.517 14.120 -0.7456 -0.3938 1.1807 +55744TIP3 OH278838 2.475 5.026 10.930 -0.4399 0.7895 -0.0241 +55744TIP3 H178839 2.476 5.064 10.843 1.8648 0.9276 0.0012 +55744TIP3 H278840 2.547 5.069 10.976 -0.3962 -0.6447 1.3318 +55745TIP3 OH278841 6.705 5.470 7.846 0.0519 0.1889 -0.0265 +55745TIP3 H178842 6.706 5.379 7.815 0.8349 0.3018 -0.3721 +55745TIP3 H278843 6.710 5.463 7.941 -2.3487 -0.1615 0.1135 +55746TIP3 OH278844 0.306 2.279 2.501 0.2160 0.5564 0.1560 +55746TIP3 H178845 0.299 2.296 2.407 0.0673 0.0125 0.0642 +55746TIP3 H278846 0.398 2.296 2.521 1.7736 -4.4281 -1.1934 +55747TIP3 OH278847 9.843 10.244 11.992 -0.0834 -0.9471 -0.2511 +55747TIP3 H178848 9.820 10.161 11.950 -0.7121 -0.1982 -1.4706 +55747TIP3 H278849 9.824 10.310 11.925 1.8742 0.0697 0.1129 +55748TIP3 OH278850 9.339 0.528 2.959 -0.2005 -0.3525 -0.5526 +55748TIP3 H178851 9.407 0.462 2.952 -1.2924 -1.5341 -0.4005 +55748TIP3 H278852 9.361 0.593 2.892 0.8147 -0.9353 -0.7976 +55749TIP3 OH278853 8.344 7.776 13.052 0.1672 -0.5061 -0.2850 +55749TIP3 H178854 8.406 7.750 13.120 1.4113 1.0771 -0.7740 +55749TIP3 H278855 8.388 7.846 13.004 -1.9588 0.6144 -0.7189 +55750TIP3 OH278856 5.055 11.274 13.303 -0.0558 0.1940 -0.5025 +55750TIP3 H178857 5.058 11.366 13.327 0.7523 0.1374 -0.3519 +55750TIP3 H278858 5.130 11.234 13.349 -1.1169 -0.7886 0.4577 +55751TIP3 OH278859 7.678 9.753 12.757 0.4151 0.1265 0.7680 +55751TIP3 H178860 7.646 9.689 12.820 0.8142 0.6328 1.5024 +55751TIP3 H278861 7.725 9.817 12.810 -0.5470 1.4001 0.1446 +55752TIP3 OH278862 6.827 1.586 11.803 0.5622 -0.0771 -0.4242 +55752TIP3 H178863 6.898 1.648 11.820 0.9525 -0.5309 -0.3703 +55752TIP3 H278864 6.820 1.535 11.884 -2.5158 2.5293 1.1758 +55753TIP3 OH278865 10.877 5.469 11.725 0.5033 0.0977 0.0331 +55753TIP3 H178866 10.851 5.510 11.807 1.2977 1.0962 -0.1990 +55753TIP3 H278867 10.859 5.535 11.658 -1.7137 -1.2895 -0.8651 +55754TIP3 OH278868 2.944 0.298 22.680 0.0105 -0.0482 -0.2666 +55754TIP3 H178869 3.038 0.302 22.698 -0.1026 0.3318 0.2317 +55754TIP3 H278870 2.902 0.324 22.761 -0.5061 1.0456 -0.8613 +55755TIP3 OH278871 3.361 1.676 10.878 0.2757 -0.4015 0.3940 +55755TIP3 H178872 3.391 1.737 10.945 0.9976 0.3802 -0.6100 +55755TIP3 H278873 3.392 1.713 10.795 -0.6401 -1.3063 -0.3918 +55756TIP3 OH278874 11.316 0.385 10.867 -0.0774 0.4436 0.3785 +55756TIP3 H178875 11.391 0.342 10.825 -0.5662 1.0130 -1.1420 +55756TIP3 H278876 11.300 0.333 10.946 0.0231 -1.5386 -0.8399 +55757TIP3 OH278877 3.249 5.322 14.463 0.2234 0.1921 -0.2806 +55757TIP3 H178878 3.170 5.274 14.487 0.8781 0.3169 2.3677 +55757TIP3 H278879 3.226 5.414 14.474 0.2244 0.3282 -1.2902 +55758TIP3 OH278880 1.096 0.793 9.103 0.1040 0.5584 0.2769 +55758TIP3 H178881 1.173 0.846 9.080 -0.0967 0.9236 0.4349 +55758TIP3 H278882 1.028 0.823 9.043 -0.2142 0.9922 0.8461 +55759TIP3 OH278883 9.471 4.040 14.976 1.4170 0.7666 0.3400 +55759TIP3 H178884 9.390 4.030 14.927 1.8446 0.9271 -0.4069 +55759TIP3 H278885 9.445 4.086 15.056 0.3754 -1.1999 1.2033 +55760TIP3 OH278886 7.331 6.614 14.631 0.1476 -0.1593 -0.0684 +55760TIP3 H178887 7.352 6.676 14.700 0.4986 -0.2026 -0.1384 +55760TIP3 H278888 7.414 6.594 14.589 -0.1751 0.5846 -1.1185 +55761TIP3 OH278889 11.035 2.730 10.907 0.2842 -0.2173 0.7682 +55761TIP3 H178890 10.950 2.754 10.945 0.0811 2.7602 -1.1914 +55761TIP3 H278891 11.076 2.814 10.887 2.4721 -1.6097 -0.9876 +55762TIP3 OH278892 4.872 4.135 3.195 0.3737 -0.6274 -0.5329 +55762TIP3 H178893 4.858 4.191 3.118 -1.2068 0.3187 0.3778 +55762TIP3 H278894 4.801 4.159 3.254 0.7031 -2.3825 0.6282 +55763TIP3 OH278895 7.137 0.041 13.143 -0.7255 -0.1730 -0.0080 +55763TIP3 H178896 7.082 -0.008 13.082 -1.0290 -0.4401 0.4702 +55763TIP3 H278897 7.171 0.114 13.092 0.6232 -1.4861 -1.0450 +55764TIP3 OH278898 8.933 3.013 11.167 -0.2200 -0.4303 0.1419 +55764TIP3 H178899 8.913 3.101 11.198 2.3677 -0.4274 2.1074 +55764TIP3 H278900 8.972 3.026 11.080 -4.8024 -0.2098 -2.1505 +55765TIP3 OH278901 5.341 8.831 8.773 -0.2524 -0.2942 -0.6282 +55765TIP3 H178902 5.392 8.751 8.764 2.3797 1.0773 0.8202 +55765TIP3 H278903 5.402 8.902 8.751 -1.8089 1.4253 0.2706 +55766TIP3 OH278904 2.860 10.928 19.874 0.2939 0.3312 -0.1552 +55766TIP3 H178905 2.843 10.840 19.906 -0.8082 0.3973 -0.5290 +55766TIP3 H278906 2.955 10.932 19.866 0.3170 -1.1391 -1.0145 +55767TIP3 OH278907 2.265 7.166 12.917 0.2572 0.0971 0.4143 +55767TIP3 H178908 2.308 7.110 12.981 0.0828 0.5170 0.9036 +55767TIP3 H278909 2.337 7.215 12.876 0.3213 0.1849 0.6330 +55768TIP3 OH278910 8.671 7.375 9.289 -0.0207 0.7331 0.0116 +55768TIP3 H178911 8.602 7.309 9.287 1.4040 -0.7901 -0.8811 +55768TIP3 H278912 8.722 7.356 9.367 1.3662 -0.3137 -1.0979 +55769TIP3 OH278913 9.821 11.375 12.488 0.4480 -0.0112 0.0176 +55769TIP3 H178914 9.862 11.297 12.450 -1.5109 -1.1695 0.1093 +55769TIP3 H278915 9.774 11.414 12.415 0.4650 0.4185 0.2361 +55770TIP3 OH278916 6.758 10.672 2.293 -0.0874 -0.1323 -0.2499 +55770TIP3 H178917 6.791 10.760 2.277 2.0186 -1.0180 -1.3118 +55770TIP3 H278918 6.669 10.684 2.324 0.0824 2.3474 -0.5440 +55771TIP3 OH278919 10.936 6.870 13.582 -0.1687 -0.5942 -0.1175 +55771TIP3 H178920 10.930 6.798 13.518 0.8081 -3.1585 2.4443 +55771TIP3 H278921 11.025 6.903 13.573 -0.2235 -0.5393 -0.4742 +55772TIP3 OH278922 4.983 4.524 9.073 -0.1591 0.9313 -0.2311 +55772TIP3 H178923 4.931 4.601 9.097 -0.6777 1.0330 -1.6028 +55772TIP3 H278924 5.023 4.496 9.156 -0.9001 1.9650 0.5106 +55773TIP3 OH278925 10.039 9.062 11.783 -0.2082 0.0052 0.3515 +55773TIP3 H178926 10.032 8.979 11.738 -0.3692 1.5820 -2.7679 +55773TIP3 H278927 9.996 9.125 11.725 1.7235 2.6138 1.5554 +55774TIP3 OH278928 11.574 1.844 8.705 0.0014 0.3027 -0.9190 +55774TIP3 H178929 11.623 1.802 8.635 -1.8011 -0.9248 -1.5261 +55774TIP3 H278930 11.547 1.773 8.762 2.2796 1.3668 1.7141 +55775TIP3 OH278931 4.669 0.825 22.037 0.0608 0.2910 -0.0792 +55775TIP3 H178932 4.736 0.883 22.001 -0.3141 0.8137 0.0464 +55775TIP3 H278933 4.621 0.880 22.098 -0.2455 -0.1846 0.1129 +55776TIP3 OH278934 8.654 3.023 8.857 -0.1403 -0.2219 0.3081 +55776TIP3 H178935 8.723 2.958 8.871 0.1415 0.1146 0.5103 +55776TIP3 H278936 8.625 3.046 8.946 1.2754 1.5205 0.3663 +55777TIP3 OH278937 2.552 5.425 13.286 -0.1492 0.0456 -0.3888 +55777TIP3 H178938 2.543 5.347 13.341 1.1970 -0.0606 -0.2962 +55777TIP3 H278939 2.469 5.472 13.297 -0.1534 -0.2842 1.2452 +55778TIP3 OH278940 7.892 6.294 9.412 0.5234 -0.7448 -0.1678 +55778TIP3 H178941 7.878 6.238 9.488 0.1925 -3.4780 -2.1112 +55778TIP3 H278942 7.961 6.354 9.439 0.6422 -1.8198 2.1616 +55779TIP3 OH278943 2.515 5.398 12.043 0.2680 -0.2679 0.1677 +55779TIP3 H178944 2.604 5.432 12.034 0.4877 -0.7505 0.4849 +55779TIP3 H278945 2.498 5.354 11.960 0.5414 -0.6689 0.3213 +55780TIP3 OH278946 3.573 7.473 2.029 0.4634 0.0495 0.0115 +55780TIP3 H178947 3.487 7.432 2.026 0.1108 0.6148 1.5831 +55780TIP3 H278948 3.603 7.460 2.119 1.1286 1.6173 0.0573 +55781TIP3 OH278949 0.669 8.245 15.053 -0.1020 -0.2349 -0.0380 +55781TIP3 H178950 0.719 8.173 15.090 -1.1066 -1.1670 -0.4417 +55781TIP3 H278951 0.625 8.207 14.977 1.3722 1.4484 -1.8275 +55782TIP3 OH278952 11.656 6.785 23.123 -0.7772 0.7439 0.7211 +55782TIP3 H178953 11.612 6.866 23.096 -1.7628 0.3089 0.9879 +55782TIP3 H278954 11.689 6.747 23.041 -1.3371 0.8315 0.4495 +55783TIP3 OH278955 8.773 2.907 13.128 0.0254 0.5901 0.0661 +55783TIP3 H178956 8.784 2.850 13.052 -1.8077 1.8684 -1.2412 +55783TIP3 H278957 8.781 2.848 13.203 -0.8375 -1.2162 -1.1844 +55784TIP3 OH278958 10.892 4.400 8.019 0.2103 -0.1374 -0.3260 +55784TIP3 H178959 10.948 4.346 8.075 0.8372 -0.7175 -1.4823 +55784TIP3 H278960 10.808 4.355 8.019 0.5221 -0.7367 -0.7072 +55785TIP3 OH278961 7.370 3.162 15.890 -0.0190 0.2247 -0.0764 +55785TIP3 H178962 7.332 3.233 15.838 0.5897 -0.5083 -1.5941 +55785TIP3 H278963 7.301 3.095 15.893 0.1426 0.0334 -0.4631 +55786TIP3 OH278964 2.157 5.815 0.649 -0.1782 0.6143 0.2016 +55786TIP3 H178965 2.097 5.878 0.609 -0.4520 0.3129 0.1360 +55786TIP3 H278966 2.114 5.730 0.638 -0.3661 0.5456 1.3236 +55787TIP3 OH278967 11.016 2.764 0.765 -0.5250 -0.2304 0.6306 +55787TIP3 H178968 10.990 2.827 0.832 -0.1994 0.5794 0.0071 +55787TIP3 H278969 10.933 2.729 0.732 -0.6883 -1.5920 2.2958 +55788TIP3 OH278970 1.860 10.325 9.527 -0.0565 0.3393 0.0086 +55788TIP3 H178971 1.946 10.284 9.522 0.6184 1.7043 0.1512 +55788TIP3 H278972 1.840 10.351 9.437 0.2444 1.1405 0.1684 +55789TIP3 OH278973 8.069 5.646 13.353 -0.1190 0.0226 0.1808 +55789TIP3 H178974 8.011 5.658 13.427 1.2614 -1.0785 1.4947 +55789TIP3 H278975 8.018 5.596 13.290 -0.2794 -1.8949 1.7564 +55790TIP3 OH278976 6.241 0.540 0.928 0.2976 0.5949 -0.0810 +55790TIP3 H178977 6.246 0.553 1.022 0.2362 -0.9422 0.1651 +55790TIP3 H278978 6.179 0.467 0.917 1.9457 -0.7339 -1.1436 +55791TIP3 OH278979 0.373 5.419 9.170 0.1947 -0.3671 -0.2174 +55791TIP3 H178980 0.297 5.477 9.171 0.2763 -0.2641 0.5150 +55791TIP3 H278981 0.440 5.466 9.218 0.0791 -1.2891 0.9162 +55792TIP3 OH278982 10.637 6.959 13.352 -0.1795 0.0414 -0.2736 +55792TIP3 H178983 10.641 6.947 13.257 -0.5565 1.6625 -0.5115 +55792TIP3 H278984 10.717 7.005 13.374 -1.3986 2.3049 -0.2663 +55793TIP3 OH278985 2.429 3.125 10.278 -0.3209 -0.3435 0.3716 +55793TIP3 H178986 2.425 3.072 10.357 -0.9308 -0.0649 0.5349 +55793TIP3 H278987 2.382 3.205 10.300 -1.8769 -0.8979 -0.7559 +55794TIP3 OH278988 8.425 5.367 11.539 -0.2304 0.0405 -0.5936 +55794TIP3 H178989 8.426 5.273 11.522 -1.3130 -0.3086 0.9715 +55794TIP3 H278990 8.356 5.402 11.483 0.0392 -0.1279 -1.0296 +55795TIP3 OH278991 0.603 6.244 0.451 0.0115 -0.2358 -0.0782 +55795TIP3 H178992 0.646 6.326 0.471 -0.9006 -0.0267 1.1067 +55795TIP3 H278993 0.615 6.190 0.529 -1.0565 -0.5049 -0.0801 +55796TIP3 OH278994 2.689 3.921 10.079 -0.1319 -0.2070 0.5746 +55796TIP3 H178995 2.773 3.896 10.117 0.1215 -1.0568 -0.5058 +55796TIP3 H278996 2.696 4.015 10.064 1.0373 -0.4365 -0.4682 +55797TIP3 OH278997 11.458 4.277 10.088 -0.6404 -0.2283 -0.1842 +55797TIP3 H178998 11.368 4.275 10.120 -0.1103 -0.7731 1.3675 +55797TIP3 H278999 11.480 4.185 10.072 -0.6226 -0.0297 -1.3903 +55798TIP3 OH279000 10.647 4.297 22.283 0.2671 0.5779 -0.3595 +55798TIP3 H179001 10.659 4.206 22.257 -1.1606 1.0754 -3.1696 +55798TIP3 H279002 10.736 4.332 22.291 0.8218 -0.9085 0.3924 +55799TIP3 OH279003 11.496 3.652 1.691 0.1199 0.1163 0.2884 +55799TIP3 H179004 11.443 3.670 1.613 -0.5899 -0.4914 0.6217 +55799TIP3 H279005 11.549 3.730 1.702 -1.0026 0.9285 0.1724 +55800TIP3 OH279006 0.435 7.839 9.594 0.1467 -0.5065 0.1789 +55800TIP3 H179007 0.409 7.758 9.550 -2.6195 0.2277 0.2643 +55800TIP3 H279008 0.383 7.840 9.675 0.8615 0.8879 0.6517 +55801TIP3 OH279009 5.432 2.031 9.812 -0.4995 0.8663 -0.2269 +55801TIP3 H179010 5.340 2.055 9.799 -0.6013 0.7752 0.2822 +55801TIP3 H279011 5.479 2.114 9.805 -0.9626 1.4923 2.5395 +55802TIP3 OH279012 7.388 5.468 12.895 0.2569 0.0826 0.2108 +55802TIP3 H179013 7.345 5.473 12.980 -0.9011 0.3262 -0.3601 +55802TIP3 H279014 7.426 5.555 12.882 0.2891 0.0971 0.3989 +55803TIP3 OH279015 0.471 4.138 10.704 0.4642 0.1059 0.1926 +55803TIP3 H179016 0.467 4.090 10.621 2.2104 -1.1454 0.7751 +55803TIP3 H279017 0.540 4.203 10.691 0.9637 -0.3083 0.7665 +55804TIP3 OH279018 3.706 8.071 11.898 -0.4769 -0.0427 -0.1692 +55804TIP3 H179019 3.739 8.007 11.961 0.2798 0.2009 -0.3147 +55804TIP3 H279020 3.780 8.129 11.882 -0.1022 -1.0716 -2.5640 +55805TIP3 OH279021 10.564 3.630 1.723 0.0720 0.1969 -0.6388 +55805TIP3 H179022 10.569 3.724 1.709 0.5489 0.4346 0.9487 +55805TIP3 H279023 10.630 3.612 1.790 -2.4494 -0.6686 1.8073 +55806TIP3 OH279024 6.342 4.856 14.364 -0.1652 0.2630 0.2656 +55806TIP3 H179025 6.265 4.830 14.414 0.0708 0.9670 1.0219 +55806TIP3 H279026 6.307 4.906 14.291 -0.6155 -1.9540 -1.1256 +55807TIP3 OH279027 9.970 2.918 20.600 0.0377 0.5008 -0.3566 +55807TIP3 H179028 9.881 2.886 20.616 0.3173 0.6401 1.8183 +55807TIP3 H279029 9.969 2.948 20.509 -2.1284 0.4836 -0.3872 +55808TIP3 OH279030 7.367 11.585 11.555 -0.0876 -0.9813 -0.1470 +55808TIP3 H179031 7.429 11.516 11.575 0.8043 0.4184 2.4161 +55808TIP3 H279032 7.356 11.632 11.637 -3.9336 -0.6088 -0.6965 +55809TIP3 OH279033 5.424 2.308 22.664 -0.8370 -0.3557 -0.0935 +55809TIP3 H179034 5.364 2.366 22.711 -0.6838 0.4534 -0.8743 +55809TIP3 H279035 5.393 2.220 22.686 -0.4864 -0.0282 1.8751 +55810TIP3 OH279036 9.699 0.665 9.516 0.7697 0.3013 -0.8746 +55810TIP3 H179037 9.724 0.711 9.596 -1.3434 0.0236 0.0163 +55810TIP3 H279038 9.704 0.573 9.538 -1.7407 0.2306 -0.3458 +55811TIP3 OH279039 5.013 10.761 13.277 0.1107 0.5262 -0.8624 +55811TIP3 H179040 4.994 10.670 13.255 0.4177 0.5607 -1.2729 +55811TIP3 H279041 5.019 10.761 13.373 0.0898 0.1177 -0.8584 +55812TIP3 OH279042 9.549 8.433 8.731 0.3443 -0.0843 0.1922 +55812TIP3 H179043 9.567 8.498 8.799 -0.1061 0.9049 -0.6146 +55812TIP3 H279044 9.539 8.351 8.780 3.1927 -0.0421 1.0240 +55813TIP3 OH279045 0.755 3.983 1.822 0.1830 -0.3712 0.3193 +55813TIP3 H179046 0.775 3.921 1.752 0.6322 -0.5197 0.5797 +55813TIP3 H279047 0.772 3.934 1.903 0.5510 0.1003 0.5260 +55814TIP3 OH279048 5.387 4.633 11.111 -0.2032 -0.8041 -0.2941 +55814TIP3 H179049 5.324 4.583 11.058 0.7585 -2.6742 0.2207 +55814TIP3 H279050 5.381 4.594 11.198 -1.6079 2.0895 1.0245 +55815TIP3 OH279051 9.811 0.779 2.923 -0.5925 -0.1498 0.2012 +55815TIP3 H179052 9.782 0.732 3.002 1.1307 -1.8419 -0.1175 +55815TIP3 H279053 9.735 0.778 2.865 -0.8620 -1.8616 0.5416 +55816TIP3 OH279054 5.386 1.401 14.966 0.2467 -0.6002 -0.4877 +55816TIP3 H179055 5.421 1.332 15.022 0.5946 0.4597 0.6303 +55816TIP3 H279056 5.402 1.482 15.014 -0.4284 0.2454 -1.6354 +55817TIP3 OH279057 6.766 5.574 21.020 -0.2570 0.0521 0.1398 +55817TIP3 H179058 6.839 5.516 21.003 -0.5804 -0.6367 1.0281 +55817TIP3 H279059 6.769 5.590 21.114 -1.5274 -0.3979 0.2839 +55818TIP3 OH279060 8.216 2.996 9.174 -0.2958 -0.1755 0.8183 +55818TIP3 H179061 8.258 2.912 9.157 -1.8221 -0.8253 0.0266 +55818TIP3 H279062 8.140 2.997 9.116 0.7150 2.6103 -0.6255 +55819TIP3 OH279063 5.792 0.679 14.285 0.0587 0.0470 -0.5134 +55819TIP3 H179064 5.747 0.601 14.253 -0.6775 1.1429 -2.2705 +55819TIP3 H279065 5.746 0.702 14.366 1.3321 -2.2170 0.9483 +55820TIP3 OH279066 4.320 1.585 14.415 0.2658 -0.3213 -0.0144 +55820TIP3 H179067 4.290 1.494 14.406 -2.2307 0.5076 -0.8701 +55820TIP3 H279068 4.248 1.637 14.380 1.1629 2.0678 1.4850 +55821TIP3 OH279069 1.143 3.147 8.704 -0.0565 -0.3947 0.4005 +55821TIP3 H179070 1.125 3.208 8.633 -0.2463 0.2449 0.9849 +55821TIP3 H279071 1.221 3.181 8.746 0.8996 -1.5570 -0.3459 +55822TIP3 OH279072 4.128 10.285 9.885 0.1710 0.2474 0.4508 +55822TIP3 H179073 4.122 10.381 9.885 5.3797 0.8559 0.2487 +55822TIP3 H279074 4.168 10.264 9.970 0.4811 -1.5806 -0.1031 +55823TIP3 OH279075 3.015 6.792 14.525 0.3299 -0.2780 0.1018 +55823TIP3 H179076 3.055 6.826 14.605 -0.9510 0.3665 0.4918 +55823TIP3 H279077 3.027 6.861 14.461 -0.0288 -0.1412 0.1807 +55824TIP3 OH279078 3.525 10.051 11.334 -0.0797 -0.3197 -0.2390 +55824TIP3 H179079 3.470 10.102 11.395 0.2635 -0.0283 -0.1710 +55824TIP3 H279080 3.474 10.048 11.253 -0.3235 -0.2889 -0.0867 +55825TIP3 OH279081 4.864 4.805 13.061 -0.1461 -0.0779 -0.0388 +55825TIP3 H179082 4.934 4.741 13.050 0.8781 0.9264 0.4649 +55825TIP3 H279083 4.905 4.878 13.108 -2.0770 -0.3887 2.3098 +55826TIP3 OH279084 7.408 2.199 15.145 -0.3796 0.7267 0.2081 +55826TIP3 H179085 7.379 2.109 15.130 -0.2968 0.8381 -0.6628 +55826TIP3 H279086 7.445 2.198 15.233 0.4101 -0.2908 -0.1211 +55827TIP3 OH279087 2.076 9.184 12.492 0.0165 -0.4736 -0.5573 +55827TIP3 H179088 2.001 9.229 12.453 0.2254 -1.1816 -1.8272 +55827TIP3 H279089 2.082 9.220 12.581 -1.2360 0.2817 -0.7540 +55828TIP3 OH279090 6.521 5.118 14.555 -0.4556 -0.1693 0.1989 +55828TIP3 H179091 6.491 5.055 14.490 1.1862 1.6034 -2.4856 +55828TIP3 H279092 6.592 5.166 14.511 0.7162 1.2264 3.2994 +55829TIP3 OH279093 1.000 10.921 10.731 -0.2022 0.4106 0.5556 +55829TIP3 H179094 0.915 10.931 10.689 0.1509 2.1000 0.1661 +55829TIP3 H279095 1.049 10.863 10.673 -0.9552 -0.2763 0.5946 +55830TIP3 OH279096 5.956 11.166 10.910 0.1219 -0.3502 0.1287 +55830TIP3 H179097 5.980 11.215 10.831 -0.2102 0.1132 0.3105 +55830TIP3 H279098 5.884 11.110 10.882 1.5550 -1.9876 -0.5042 +55831TIP3 OH279099 11.052 10.898 23.039 0.0491 0.1358 0.0352 +55831TIP3 H179100 11.040 10.941 23.123 0.6720 -0.3157 0.3617 +55831TIP3 H279101 10.966 10.900 22.998 -0.2757 0.2752 0.7247 +55832TIP3 OH279102 2.813 2.024 21.380 -0.1464 -0.4375 0.0421 +55832TIP3 H179103 2.768 1.990 21.302 -0.2405 1.5539 -0.8453 +55832TIP3 H279104 2.905 2.024 21.357 0.2289 -2.9248 1.2314 +55833TIP3 OH279105 9.808 4.128 11.249 -0.5215 -0.0201 0.5063 +55833TIP3 H179106 9.839 4.147 11.160 0.7131 -0.8581 0.7301 +55833TIP3 H279107 9.762 4.207 11.276 1.8713 1.5541 0.3152 +55834TIP3 OH279108 6.720 10.715 16.135 -0.4569 -0.2803 -0.4286 +55834TIP3 H179109 6.783 10.659 16.181 -1.5951 -0.2870 1.2081 +55834TIP3 H279110 6.634 10.686 16.168 -1.3201 -0.1348 -2.4389 +55835TIP3 OH279111 9.332 2.782 15.724 0.1703 0.2656 0.1849 +55835TIP3 H179112 9.356 2.850 15.788 1.2117 0.6354 -0.5769 +55835TIP3 H279113 9.243 2.805 15.697 0.8766 1.9570 -0.8226 +55836TIP3 OH279114 1.636 9.429 10.283 0.1522 -0.3392 -0.2863 +55836TIP3 H179115 1.642 9.493 10.354 -1.3639 0.9834 -1.2720 +55836TIP3 H279116 1.727 9.411 10.259 0.6492 2.2161 -0.6118 +55837TIP3 OH279117 3.360 7.678 8.743 -0.1217 -0.3284 0.0891 +55837TIP3 H179118 3.267 7.677 8.766 -0.2057 2.3338 0.1905 +55837TIP3 H279119 3.399 7.611 8.800 -1.5398 0.6080 2.3199 +55838TIP3 OH279120 2.591 8.535 14.498 0.1630 -0.2544 0.3538 +55838TIP3 H179121 2.567 8.541 14.591 -0.7528 1.2585 0.0472 +55838TIP3 H279122 2.512 8.506 14.454 0.9002 -2.0738 0.1325 +55839TIP3 OH279123 7.126 1.250 10.531 0.2624 0.5296 -0.2998 +55839TIP3 H179124 7.171 1.189 10.589 -0.1428 0.6722 0.1664 +55839TIP3 H279125 7.196 1.294 10.482 0.5525 -0.4452 -0.7832 +55840TIP3 OH279126 2.345 11.274 9.814 0.5537 0.2398 0.0411 +55840TIP3 H179127 2.336 11.214 9.888 0.2735 -0.2449 -0.3730 +55840TIP3 H279128 2.279 11.341 9.829 -0.3149 -0.4999 -0.3570 +55841TIP3 OH279129 1.021 10.218 14.205 0.1978 -0.2249 -0.3710 +55841TIP3 H179130 0.991 10.127 14.197 1.4599 -0.7276 0.3880 +55841TIP3 H279131 1.075 10.219 14.284 0.9823 0.9780 -0.8958 +55842TIP3 OH279132 0.539 1.822 22.469 0.2496 0.2328 -0.1410 +55842TIP3 H179133 0.580 1.872 22.539 -1.0209 0.2199 0.6359 +55842TIP3 H279134 0.486 1.757 22.514 -1.0380 0.5834 -1.1027 +55843TIP3 OH279135 8.301 7.742 2.009 -0.4008 0.3737 -0.9201 +55843TIP3 H179136 8.374 7.720 1.952 0.1496 -0.5531 0.1123 +55843TIP3 H279137 8.231 7.682 1.984 0.0448 -0.4547 -0.2365 +55844TIP3 OH279138 8.837 0.866 12.010 0.3372 0.1332 -0.2211 +55844TIP3 H179139 8.835 0.945 12.063 0.3081 -0.1519 0.2118 +55844TIP3 H279140 8.784 0.803 12.059 1.6262 -0.6380 0.2402 +55845TIP3 OH279141 9.413 7.329 9.094 0.1685 -0.3588 0.0108 +55845TIP3 H179142 9.453 7.411 9.123 1.2265 -1.0339 0.4863 +55845TIP3 H279143 9.332 7.357 9.051 0.9737 1.0060 -0.6929 +55846TIP3 OH279144 0.100 3.753 9.770 0.0990 -0.3534 0.3398 +55846TIP3 H179145 0.101 3.663 9.738 -1.1453 0.0700 -0.9812 +55846TIP3 H279146 0.186 3.765 9.810 0.2244 -2.1680 0.7102 +55847TIP3 OH279147 2.891 5.612 14.028 -0.4813 -0.3481 0.0381 +55847TIP3 H179148 2.895 5.561 13.947 -1.5181 1.1896 -1.0470 +55847TIP3 H279149 2.898 5.703 14.000 -1.4255 0.2632 1.6078 +55848TIP3 OH279150 2.176 1.284 19.880 0.0613 -0.2834 -0.1044 +55848TIP3 H179151 2.137 1.363 19.917 0.6136 0.0678 -0.2601 +55848TIP3 H279152 2.262 1.312 19.848 0.8749 -1.2445 1.1274 +55849TIP3 OH279153 5.824 4.475 10.720 -0.3865 0.2950 0.1983 +55849TIP3 H179154 5.780 4.442 10.641 -0.4965 0.5118 0.1675 +55849TIP3 H279155 5.912 4.436 10.716 -0.1328 0.9156 -0.4392 +55850TIP3 OH279156 8.388 0.273 8.830 0.4592 -0.6189 0.0091 +55850TIP3 H179157 8.362 0.274 8.737 -0.8566 0.6930 0.3510 +55850TIP3 H279158 8.308 0.249 8.877 1.1460 -1.3887 0.8125 +55851TIP3 OH279159 5.353 11.123 16.838 -0.2464 -0.4608 0.1622 +55851TIP3 H179160 5.419 11.190 16.858 1.0924 -1.6970 0.0569 +55851TIP3 H279161 5.278 11.146 16.892 0.4598 0.6781 0.7019 +55852TIP3 OH279162 3.781 9.161 9.083 0.0723 0.0251 -0.1231 +55852TIP3 H179163 3.776 9.250 9.049 -0.2161 -0.1372 -0.5146 +55852TIP3 H279164 3.730 9.163 9.164 0.0049 0.1994 -0.1696 +55853TIP3 OH279165 7.119 5.080 15.172 0.3529 -0.0620 -0.1031 +55853TIP3 H179166 7.094 5.067 15.263 -1.0080 0.6038 -0.3605 +55853TIP3 H279167 7.210 5.051 15.168 -0.4491 -3.0771 0.7805 +55854TIP3 OH279168 6.267 6.374 8.995 0.4566 0.0021 -0.6642 +55854TIP3 H179169 6.236 6.388 9.084 -0.7917 0.1154 -1.0882 +55854TIP3 H279170 6.307 6.286 8.996 0.3336 -0.0479 -0.0337 +55855TIP3 OH279171 6.143 2.906 11.432 0.0128 -0.3064 0.6366 +55855TIP3 H179172 6.215 2.960 11.398 0.2974 -1.7062 -1.1299 +55855TIP3 H279173 6.176 2.874 11.516 0.4812 0.9485 0.9621 +55856TIP3 OH279174 0.034 3.475 8.677 -0.2547 -0.3405 0.9976 +55856TIP3 H179175 -0.029 3.535 8.638 -0.6154 -1.4232 -0.1444 +55856TIP3 H279176 0.098 3.532 8.720 0.2882 0.9478 -1.3651 +55857TIP3 OH279177 5.720 9.358 11.395 -0.2871 0.2424 0.1006 +55857TIP3 H179178 5.762 9.422 11.454 0.8593 1.0411 -1.5153 +55857TIP3 H279179 5.694 9.410 11.319 1.4098 -1.3155 -1.6225 +55858TIP3 OH279180 4.510 5.989 20.465 0.0431 0.5586 0.6191 +55858TIP3 H179181 4.461 5.911 20.491 -1.6803 1.1452 -0.7063 +55858TIP3 H279182 4.447 6.042 20.416 1.4362 2.3543 0.6639 +55859TIP3 OH279183 11.250 11.169 15.334 0.0280 -0.2703 -0.2630 +55859TIP3 H179184 11.172 11.219 15.357 -0.0136 -0.6528 0.4377 +55859TIP3 H279185 11.229 11.130 15.249 -0.4486 -0.1797 -0.1877 +55860TIP3 OH279186 2.217 11.197 10.854 0.3976 -0.2322 -0.1607 +55860TIP3 H179187 2.269 11.167 10.928 -0.9551 -1.2744 0.4120 +55860TIP3 H279188 2.199 11.289 10.873 -0.2179 -0.5746 0.9787 +55861TIP3 OH279189 9.825 2.929 11.756 0.4133 -0.1049 0.4516 +55861TIP3 H179190 9.838 2.994 11.825 0.6992 -0.7942 1.0705 +55861TIP3 H279191 9.778 2.975 11.687 0.2082 0.6315 1.0711 +55862TIP3 OH279192 6.748 1.967 9.297 -0.2548 0.2933 0.4327 +55862TIP3 H179193 6.692 2.027 9.248 0.4851 1.7899 1.3547 +55862TIP3 H279194 6.692 1.935 9.369 0.0547 1.8572 1.4106 +55863TIP3 OH279195 7.780 6.575 13.861 0.1237 -0.2972 -0.1951 +55863TIP3 H179196 7.788 6.635 13.935 -2.3116 0.9360 -0.8252 +55863TIP3 H279197 7.737 6.497 13.897 -0.8247 0.1980 -0.2303 +55864TIP3 OH279198 7.169 4.986 8.068 0.4338 -0.1079 0.4881 +55864TIP3 H179199 7.263 4.982 8.052 0.6600 0.5031 1.5877 +55864TIP3 H279200 7.158 5.054 8.134 -0.9670 1.1061 -0.9086 +55865TIP3 OH279201 2.539 5.141 10.261 -0.0124 0.2268 0.0552 +55865TIP3 H179202 2.574 5.115 10.346 0.7609 -0.8674 -0.5757 +55865TIP3 H279203 2.509 5.231 10.274 0.5149 0.2351 1.3544 +55866TIP3 OH279204 1.347 3.088 10.661 0.1069 -0.1830 -0.4079 +55866TIP3 H179205 1.353 3.182 10.644 -1.1109 0.0966 0.5938 +55866TIP3 H279206 1.438 3.058 10.658 0.6217 1.2169 0.2263 +55867TIP3 OH279207 2.032 11.549 8.467 -0.7435 -0.7476 -0.3693 +55867TIP3 H179208 2.060 11.511 8.551 0.4690 0.1293 -0.3461 +55867TIP3 H279209 2.033 11.644 8.482 -1.4651 -0.6135 -1.0969 +55868TIP3 OH279210 8.565 1.987 10.645 -0.3596 -0.2085 -0.3171 +55868TIP3 H179211 8.615 2.043 10.703 -0.5082 1.7775 -1.9947 +55868TIP3 H279212 8.625 1.968 10.573 -0.3995 -2.0571 0.0755 +55869TIP3 OH279213 4.746 8.338 14.571 0.5634 -0.3058 -0.2095 +55869TIP3 H179214 4.737 8.259 14.516 0.4054 -0.9037 0.6615 +55869TIP3 H279215 4.838 8.339 14.597 1.2902 1.3441 -2.4525 +55870TIP3 OH279216 4.315 6.567 14.333 -0.5087 -0.4633 0.3356 +55870TIP3 H179217 4.330 6.578 14.427 -0.0328 -1.0270 0.3327 +55870TIP3 H279218 4.331 6.654 14.296 -1.3382 -0.0787 0.8467 +55871TIP3 OH279219 5.920 6.688 12.275 0.0590 0.6886 -0.1546 +55871TIP3 H179220 5.908 6.651 12.363 -0.9890 -2.3696 -1.4410 +55871TIP3 H279221 5.833 6.686 12.236 0.9462 -1.0075 -2.2674 +55872TIP3 OH279222 6.023 2.438 13.473 0.0599 0.4958 0.6465 +55872TIP3 H179223 6.072 2.357 13.483 0.1316 0.1322 -1.8638 +55872TIP3 H279224 6.084 2.507 13.499 1.2263 -0.0745 -0.4610 +55873TIP3 OH279225 4.703 2.794 10.855 -0.3706 -0.1667 0.4589 +55873TIP3 H179226 4.693 2.753 10.769 1.7341 -1.4322 0.7514 +55873TIP3 H279227 4.719 2.721 10.915 -0.8829 0.7684 1.7826 +55874TIP3 OH279228 10.912 2.363 13.909 0.2384 0.4354 -0.5809 +55874TIP3 H179229 10.854 2.304 13.956 -1.0238 1.8397 -0.3139 +55874TIP3 H279230 10.951 2.418 13.977 0.9318 0.3330 -0.8827 +55875TIP3 OH279231 10.635 11.282 16.073 -0.0286 0.2811 0.2858 +55875TIP3 H179232 10.641 11.225 16.149 0.5354 -0.8118 -0.5599 +55875TIP3 H279233 10.626 11.223 15.999 2.5681 1.1683 -0.8461 +55876TIP3 OH279234 1.607 7.087 9.984 0.2114 -0.2667 -0.2469 +55876TIP3 H179235 1.512 7.090 9.973 0.2663 2.8829 -0.7744 +55876TIP3 H279236 1.641 7.129 9.905 1.7277 2.7551 1.8177 +55877TIP3 OH279237 6.580 6.984 11.677 -0.4034 0.4510 0.5028 +55877TIP3 H179238 6.492 6.957 11.704 -0.0770 -2.3991 -0.8425 +55877TIP3 H279239 6.572 7.077 11.659 -3.0416 0.3735 0.8531 +55878TIP3 OH279240 11.088 6.713 12.190 -0.0314 -0.5725 0.4381 +55878TIP3 H179241 11.048 6.626 12.186 1.1189 -1.0886 -2.3094 +55878TIP3 H279242 11.182 6.696 12.199 0.0415 0.5099 2.3073 +55879TIP3 OH279243 11.523 8.631 22.028 -0.3955 -0.1686 -0.5792 +55879TIP3 H179244 11.500 8.644 21.936 -1.2332 -2.0057 -0.6728 +55879TIP3 H279245 11.484 8.706 22.073 2.0265 2.0721 -1.9199 +55880TIP3 OH279246 3.440 3.745 14.829 0.5847 0.3987 -0.0950 +55880TIP3 H179247 3.395 3.710 14.752 1.9526 -1.3868 -0.1419 +55880TIP3 H279248 3.432 3.677 14.895 0.0675 1.6045 1.1206 +55881TIP3 OH279249 8.884 4.594 10.069 0.4825 0.4393 -0.0230 +55881TIP3 H179250 8.961 4.560 10.114 0.6178 -0.8924 -1.1928 +55881TIP3 H279251 8.837 4.645 10.135 1.3299 -0.3819 1.2385 +55882TIP3 OH279252 0.692 1.023 12.483 -1.0432 0.4633 0.4997 +55882TIP3 H179253 0.618 1.067 12.439 -1.0973 0.7278 0.8521 +55882TIP3 H279254 0.731 0.969 12.414 -1.8798 -0.0921 0.4417 +55883TIP3 OH279255 0.839 4.380 8.196 0.0872 -1.1789 0.6190 +55883TIP3 H179256 0.781 4.370 8.121 -0.2494 -0.1340 0.7260 +55883TIP3 H279257 0.840 4.295 8.238 -0.5474 -1.4820 0.0229 +55884TIP3 OH279258 8.275 0.307 23.281 0.2507 0.1105 -0.2713 +55884TIP3 H179259 8.322 0.386 23.305 1.1800 -0.0469 -1.4725 +55884TIP3 H279260 8.310 0.283 23.195 -1.2434 -0.6335 -0.7098 +55885TIP3 OH279261 7.273 3.181 14.468 -0.2179 -0.6305 0.8247 +55885TIP3 H179262 7.249 3.089 14.474 0.6421 -1.3134 -3.4283 +55885TIP3 H279263 7.368 3.181 14.477 -0.2307 -0.1340 0.9751 +55886TIP3 OH279264 10.719 1.696 3.252 0.0268 0.0082 0.3320 +55886TIP3 H179265 10.733 1.605 3.277 1.2427 0.3887 1.1257 +55886TIP3 H279266 10.762 1.704 3.167 -0.9660 -0.3902 -0.2249 +55887TIP3 OH279267 9.986 10.732 13.353 0.5275 -0.0559 -0.5455 +55887TIP3 H179268 9.966 10.649 13.398 1.8660 -0.3204 -0.3941 +55887TIP3 H279269 9.922 10.736 13.282 -1.2371 0.0595 0.9545 +55888TIP3 OH279270 1.365 9.783 15.881 0.0436 -0.1864 -0.3383 +55888TIP3 H179271 1.310 9.813 15.809 -0.7145 0.3330 0.4362 +55888TIP3 H279272 1.453 9.779 15.844 0.2151 2.9954 -0.5138 +55889TIP3 OH279273 6.348 3.416 14.933 -0.6792 -0.1026 -0.2479 +55889TIP3 H179274 6.312 3.336 14.972 -2.4505 1.2779 1.1431 +55889TIP3 H279275 6.357 3.396 14.840 -0.0327 -2.2547 0.2360 +55890TIP3 OH279276 8.717 3.411 2.786 0.1220 0.3821 0.2040 +55890TIP3 H179277 8.764 3.369 2.858 1.7147 1.4228 -0.1659 +55890TIP3 H279278 8.624 3.401 2.809 0.5193 -1.0995 1.3445 +55891TIP3 OH279279 9.767 11.060 13.651 0.3167 -0.5281 0.2792 +55891TIP3 H179280 9.785 11.139 13.600 0.7507 -0.0339 1.1791 +55891TIP3 H279281 9.707 11.089 13.719 0.9237 -0.8349 0.9607 +55892TIP3 OH279282 3.157 3.065 15.126 -0.4510 -0.0376 0.1909 +55892TIP3 H179283 3.114 3.085 15.042 0.1676 1.8863 0.2764 +55892TIP3 H279284 3.087 3.072 15.191 -0.7547 -0.6737 -0.0591 +55893TIP3 OH279285 1.686 8.713 13.902 -0.2214 0.2696 0.2922 +55893TIP3 H179286 1.701 8.696 13.809 0.4030 0.2303 0.3991 +55893TIP3 H279287 1.771 8.741 13.935 -0.4041 0.1258 0.8850 +55894TIP3 OH279288 7.341 10.525 12.175 0.2593 -0.0263 -0.0826 +55894TIP3 H179289 7.274 10.586 12.143 0.2753 -0.4343 -0.9262 +55894TIP3 H279290 7.291 10.447 12.199 0.0566 0.7532 2.3263 +55895TIP3 OH279291 11.407 4.590 8.921 0.1003 -0.6608 0.3641 +55895TIP3 H179292 11.410 4.532 8.997 -3.7832 -0.1305 1.1472 +55895TIP3 H279293 11.380 4.534 8.849 2.2006 -0.8482 -0.3432 +55896TIP3 OH279294 0.306 0.702 8.231 0.8304 -0.3248 -0.3711 +55896TIP3 H179295 0.220 0.660 8.221 1.2004 -1.0047 -0.7621 +55896TIP3 H279296 0.321 0.704 8.325 0.8886 -1.2516 -0.3566 +55897TIP3 OH279297 10.708 2.090 9.942 0.0450 0.7801 0.3272 +55897TIP3 H179298 10.783 2.039 9.973 0.5271 1.0745 -0.3252 +55897TIP3 H279299 10.735 2.181 9.953 0.1724 0.8923 -0.7730 +55898TIP3 OH279300 1.299 2.773 10.797 -0.6328 0.1525 0.4991 +55898TIP3 H179301 1.309 2.735 10.709 0.7576 0.6365 0.4075 +55898TIP3 H279302 1.332 2.863 10.787 -0.4701 0.2113 1.5049 +55899TIP3 OH279303 9.417 9.685 13.996 0.1390 -0.1145 0.2018 +55899TIP3 H179304 9.397 9.599 13.958 -0.9574 0.5452 -0.7754 +55899TIP3 H279305 9.332 9.719 14.023 0.4908 0.9022 0.0545 +55900TIP3 OH279306 2.267 8.505 13.487 0.0892 0.3340 -0.4638 +55900TIP3 H179307 2.283 8.599 13.478 2.1808 0.1446 0.7276 +55900TIP3 H279308 2.353 8.465 13.477 -0.1149 -1.1489 2.7218 +55901TIP3 OH279309 4.792 5.227 11.361 -0.3179 -0.1979 -0.2693 +55901TIP3 H179310 4.809 5.162 11.430 -0.9991 0.1214 0.2164 +55901TIP3 H279311 4.789 5.176 11.280 -1.7715 -0.9437 0.2097 +55902TIP3 OH279312 11.216 1.060 13.072 0.4807 0.1152 -0.0433 +55902TIP3 H179313 11.261 0.976 13.073 -0.9225 -0.6983 1.9468 +55902TIP3 H279314 11.195 1.076 12.980 2.4343 -0.7453 -0.6887 +55903TIP3 OH279315 6.386 6.978 11.972 -0.7377 0.0119 0.4594 +55903TIP3 H179316 6.310 7.035 11.958 -0.3737 0.0319 -1.9445 +55903TIP3 H279317 6.459 7.040 11.983 -0.8346 -0.0069 1.2314 +55904TIP3 OH279318 2.421 2.396 10.749 -1.0907 0.2285 0.1996 +55904TIP3 H179319 2.423 2.489 10.726 -2.8238 -0.2708 -2.3723 +55904TIP3 H279320 2.328 2.377 10.763 -0.8963 -1.3555 -0.4733 +55905TIP3 OH279321 11.166 11.545 12.676 -0.2719 -0.1292 0.4008 +55905TIP3 H179322 11.098 11.530 12.742 -1.4962 0.6854 -0.6184 +55905TIP3 H279323 11.123 11.601 12.610 1.1019 -0.3859 -0.7556 +55906TIP3 OH279324 5.646 10.654 8.629 -0.5011 0.1926 -0.1086 +55906TIP3 H179325 5.599 10.696 8.701 -1.3228 -0.7481 -0.0719 +55906TIP3 H279326 5.722 10.614 8.670 -1.9565 -2.0084 0.6435 +55907TIP3 OH279327 3.907 6.357 5.160 -0.2152 0.3801 -0.0154 +55907TIP3 H179328 3.995 6.388 5.141 1.2203 -2.9127 0.5398 +55907TIP3 H279329 3.909 6.264 5.137 -3.1947 -0.1095 1.2108 +55908TIP3 OH279330 10.580 7.736 12.555 0.3388 -0.2059 0.2582 +55908TIP3 H179331 10.541 7.795 12.490 1.6973 1.2537 0.6876 +55908TIP3 H279332 10.674 7.745 12.542 0.6265 -3.3342 -0.4810 +55909TIP3 OH279333 6.915 10.577 13.043 -0.2070 0.8708 0.0833 +55909TIP3 H179334 6.985 10.606 12.985 0.2892 -0.5952 -0.1020 +55909TIP3 H279335 6.907 10.647 13.108 -0.0303 2.0335 -1.0948 +55910TIP3 OH279336 9.166 7.448 9.036 -0.3477 -0.4097 -0.3470 +55910TIP3 H179337 9.124 7.405 9.110 0.1673 -0.2403 0.0444 +55910TIP3 H279338 9.127 7.406 8.959 0.9226 -2.4252 0.0057 +55911TIP3 OH279339 5.130 0.776 13.174 -0.2620 0.2527 0.1942 +55911TIP3 H179340 5.133 0.762 13.268 0.4339 -0.6111 0.0580 +55911TIP3 H279341 5.200 0.720 13.139 -1.2197 -0.3043 -0.9143 +55912TIP3 OH279342 7.098 9.538 15.822 -0.1680 -0.1572 0.7208 +55912TIP3 H179343 7.077 9.595 15.896 -0.9454 -1.4691 1.5463 +55912TIP3 H279344 7.178 9.575 15.785 2.0799 -1.1794 4.1180 +55913TIP3 OH279345 4.517 2.327 9.942 -0.2939 0.1351 -0.3195 +55913TIP3 H179346 4.564 2.388 9.884 -0.3147 -1.4876 -2.1326 +55913TIP3 H279347 4.461 2.384 9.995 1.3405 1.8716 -0.3210 +55914TIP3 OH279348 0.922 5.768 7.515 -0.9036 0.2528 0.4884 +55914TIP3 H179349 0.929 5.841 7.453 -1.4351 1.4627 1.7968 +55914TIP3 H279350 1.008 5.764 7.557 0.1837 -1.9028 -1.6412 +55915TIP3 OH279351 10.987 1.369 8.769 0.2601 0.1396 0.2596 +55915TIP3 H179352 11.006 1.341 8.679 1.2944 2.6850 -0.4076 +55915TIP3 H279353 11.011 1.461 8.770 0.4316 0.1354 3.2337 +55916TIP3 OH279354 9.190 10.268 15.490 0.1232 0.1831 0.0430 +55916TIP3 H179355 9.131 10.193 15.487 -1.4647 1.4041 -2.2104 +55916TIP3 H279356 9.142 10.338 15.447 2.3259 1.9495 0.2676 +55917TIP3 OH279357 6.068 4.790 15.060 0.2231 -0.2161 0.6287 +55917TIP3 H179358 5.989 4.796 15.114 -0.3436 -0.4519 -0.1647 +55917TIP3 H279359 6.133 4.843 15.107 -0.8854 1.3973 0.4056 +55918TIP3 OH279360 4.997 10.694 13.543 0.2862 0.4979 0.1994 +55918TIP3 H179361 4.960 10.645 13.617 -2.0750 -0.4675 -1.4808 +55918TIP3 H279362 5.074 10.644 13.518 -0.9509 -1.3145 -0.2154 +55919TIP3 OH279363 9.855 0.863 13.458 -0.2253 -0.0579 0.1882 +55919TIP3 H179364 9.812 0.829 13.380 -0.4465 0.6905 -0.0259 +55919TIP3 H279365 9.865 0.957 13.441 -0.6306 0.1904 1.2203 +55920TIP3 OH279366 6.054 1.172 12.275 -0.3675 -0.4184 -0.2341 +55920TIP3 H179367 6.025 1.136 12.359 0.4895 -1.6516 -0.4488 +55920TIP3 H279368 6.086 1.259 12.296 0.3442 -0.9186 0.8159 +55921TIP3 OH279369 0.720 4.048 11.868 0.1359 0.3259 0.1932 +55921TIP3 H179370 0.760 3.978 11.816 0.2415 0.9052 -0.5135 +55921TIP3 H279371 0.768 4.127 11.843 -1.8616 1.1774 -1.1960 +55922TIP3 OH279372 7.566 3.314 9.580 -0.5722 0.4234 0.3100 +55922TIP3 H179373 7.578 3.283 9.669 1.4197 -0.4345 -0.2040 +55922TIP3 H279374 7.564 3.235 9.527 1.7864 0.9871 -0.7376 +55923TIP3 OH279375 0.542 2.196 1.493 -0.1523 -0.1598 -0.1954 +55923TIP3 H179376 0.637 2.205 1.500 0.0916 0.4426 -2.9909 +55923TIP3 H279377 0.514 2.278 1.451 -1.9094 -0.3615 0.5183 +55924TIP3 OH279378 0.343 2.573 13.205 0.1345 -0.2390 0.0685 +55924TIP3 H179379 0.383 2.651 13.167 2.2519 -1.4967 -0.4214 +55924TIP3 H279380 0.252 2.577 13.175 0.1927 1.9692 -0.0005 +55925TIP3 OH279381 4.363 5.262 11.988 -0.1181 -0.1032 0.3687 +55925TIP3 H179382 4.435 5.300 12.039 -0.0093 -0.1529 0.2497 +55925TIP3 H279383 4.398 5.252 11.900 0.7941 -3.0435 0.9824 +55926TIP3 OH279384 5.181 0.469 15.409 -0.0286 -0.1281 -0.3437 +55926TIP3 H179385 5.152 0.552 15.373 -1.5205 -0.9263 -1.0648 +55926TIP3 H279386 5.248 0.493 15.473 -1.3666 1.7160 0.4439 +55927TIP3 OH279387 7.320 9.299 12.488 -0.3068 -0.0042 0.0230 +55927TIP3 H179388 7.252 9.349 12.533 -0.0417 -0.6688 1.2172 +55927TIP3 H279389 7.330 9.220 12.540 1.2064 -0.0380 -0.2643 +55928TIP3 OH279390 11.204 4.967 15.129 -0.1555 0.2520 0.1479 +55928TIP3 H179391 11.252 5.000 15.206 0.0053 0.3388 0.0102 +55928TIP3 H279392 11.125 4.928 15.166 -0.0394 0.2178 0.3674 +55929TIP3 OH279393 10.726 11.565 11.739 0.4680 0.1056 -0.6181 +55929TIP3 H179394 10.699 11.503 11.807 -2.4074 1.8354 -0.0377 +55929TIP3 H279395 10.811 11.598 11.768 0.0475 -0.4065 1.2924 +55930TIP3 OH279396 4.385 1.189 9.798 -0.6676 -0.0795 0.5005 +55930TIP3 H179397 4.356 1.211 9.710 2.0586 1.8659 -0.0502 +55930TIP3 H279398 4.471 1.147 9.785 -0.3379 0.0015 2.2001 +55931TIP3 OH279399 6.765 10.219 10.081 -0.0183 -0.1780 0.1548 +55931TIP3 H179400 6.688 10.245 10.131 0.0488 -0.9636 0.7037 +55931TIP3 H279401 6.835 10.217 10.146 0.9861 2.5718 -0.7050 +55932TIP3 OH279402 6.450 3.973 22.829 0.2916 -0.8166 0.0441 +55932TIP3 H179403 6.413 3.988 22.916 -0.8021 -1.8053 -0.2230 +55932TIP3 H279404 6.520 4.037 22.821 -1.5501 1.3627 0.4666 +55933TIP3 OH279405 10.709 4.613 14.156 -0.1014 -0.1265 -0.4398 +55933TIP3 H179406 10.779 4.551 14.175 -0.0508 -0.2117 -0.8797 +55933TIP3 H279407 10.641 4.560 14.115 -0.3940 -0.0300 -0.0831 +55934TIP3 OH279408 3.423 8.880 14.452 0.1395 -0.0784 -0.2050 +55934TIP3 H179409 3.420 8.786 14.435 -1.2700 -0.1077 0.0733 +55934TIP3 H279410 3.516 8.901 14.457 0.4704 -1.4605 -0.2386 +55935TIP3 OH279411 3.210 8.275 13.776 -0.0765 0.2251 -0.6242 +55935TIP3 H179412 3.125 8.255 13.738 -0.5913 1.8493 -0.3993 +55935TIP3 H279413 3.255 8.325 13.708 0.1483 0.5846 -0.2152 +55936TIP3 OH279414 10.271 4.645 23.001 -0.1848 -0.3290 -0.5731 +55936TIP3 H179415 10.195 4.698 22.975 -0.7414 -0.3289 0.9409 +55936TIP3 H279416 10.327 4.706 23.049 0.0917 -0.6648 -0.4699 +55937TIP3 OH279417 2.688 0.362 12.797 0.2166 -0.3458 -0.0156 +55937TIP3 H179418 2.602 0.325 12.776 0.1815 -0.9940 1.1873 +55937TIP3 H279419 2.670 0.453 12.820 -0.0912 -0.3581 -0.2022 +55938TIP3 OH279420 6.885 9.302 22.545 0.1250 0.2976 0.1109 +55938TIP3 H179421 6.830 9.226 22.563 1.3035 -0.3421 1.2018 +55938TIP3 H279422 6.856 9.332 22.459 0.4240 -2.1295 -0.9353 +55939TIP3 OH279423 3.017 10.539 15.719 -0.0934 0.5410 0.5866 +55939TIP3 H179424 3.012 10.479 15.794 0.7381 0.4919 0.6113 +55939TIP3 H279425 3.039 10.624 15.757 -1.0356 0.8324 0.5262 +55940TIP3 OH279426 10.994 2.458 15.326 0.2371 0.1985 0.2407 +55940TIP3 H179427 11.071 2.451 15.271 0.8436 0.2192 1.0642 +55940TIP3 H279428 10.963 2.368 15.337 0.2633 0.1700 0.0814 +55941TIP3 OH279429 10.142 6.611 13.646 -0.1379 -0.0912 -0.0352 +55941TIP3 H179430 10.163 6.564 13.726 0.5492 0.7984 0.3241 +55941TIP3 H279431 10.106 6.695 13.676 0.3555 0.3520 -0.6470 +55942TIP3 OH279432 10.922 10.151 12.768 0.2317 -0.3692 -0.3110 +55942TIP3 H179433 10.988 10.202 12.815 -1.1568 -0.6055 2.0475 +55942TIP3 H279434 10.860 10.216 12.735 0.6589 -0.2839 -0.9784 +55943TIP3 OH279435 6.087 9.929 9.558 -0.1000 -0.0358 -0.2614 +55943TIP3 H179436 6.032 9.903 9.632 2.5667 -1.7025 1.3275 +55943TIP3 H279437 6.171 9.886 9.575 1.9522 2.8751 -2.1365 +55944TIP3 OH279438 0.409 7.261 13.763 0.4793 -0.3145 -0.1110 +55944TIP3 H179439 0.485 7.289 13.711 0.3439 0.6383 0.1893 +55944TIP3 H279440 0.448 7.220 13.840 0.7853 2.0244 1.0818 +55945TIP3 OH279441 7.462 9.308 0.787 -0.0489 0.3781 0.1038 +55945TIP3 H179442 7.406 9.230 0.794 -0.5276 0.5605 -1.3503 +55945TIP3 H279443 7.415 9.365 0.726 1.4105 0.8089 -0.6518 +55946TIP3 OH279444 0.860 7.425 13.027 -0.5449 0.9632 -0.8929 +55946TIP3 H179445 0.824 7.420 13.116 -1.3237 -3.3193 -1.2366 +55946TIP3 H279446 0.953 7.440 13.039 -0.5892 0.1453 0.6796 +55947TIP3 OH279447 8.843 10.043 9.800 -0.7871 -0.4831 -0.0756 +55947TIP3 H179448 8.927 10.009 9.768 0.2904 0.5259 1.5174 +55947TIP3 H279449 8.794 10.066 9.721 -0.1870 -2.4547 -1.0856 +55948TIP3 OH279450 11.060 2.997 14.075 -0.3574 -0.1465 -0.2853 +55948TIP3 H179451 11.006 2.935 14.123 -0.0131 1.1197 1.8169 +55948TIP3 H279452 11.150 2.973 14.098 -0.0402 -0.8145 -1.9942 +55949TIP3 OH279453 5.235 9.534 15.140 0.5643 0.3143 0.1009 +55949TIP3 H179454 5.249 9.442 15.162 -0.1587 0.4560 1.2794 +55949TIP3 H279455 5.304 9.580 15.187 -0.4402 0.5401 1.4413 +55950TIP3 OH279456 7.142 5.956 9.697 -0.1390 0.0391 0.5222 +55950TIP3 H179457 7.152 6.012 9.620 0.0722 -0.4210 0.2104 +55950TIP3 H279458 7.181 5.872 9.672 0.5075 0.0736 1.3436 +55951TIP3 OH279459 8.025 3.922 14.287 -0.0554 0.2680 -0.2720 +55951TIP3 H179460 7.987 3.836 14.268 -2.3694 1.2847 -0.6451 +55951TIP3 H279461 8.008 3.936 14.380 1.9969 -0.4077 0.2460 +55952TIP3 OH279462 10.333 4.761 21.872 0.3122 -0.6395 -0.1400 +55952TIP3 H179463 10.265 4.822 21.842 0.3400 1.7094 3.8281 +55952TIP3 H279464 10.410 4.786 21.822 -0.3241 0.8449 -0.4476 +55953TIP3 OH279465 11.407 2.996 1.062 -0.3238 -0.0099 -0.5134 +55953TIP3 H179466 11.489 2.981 1.016 1.0672 -3.0161 2.5129 +55953TIP3 H279467 11.343 2.943 1.015 0.2786 -0.4388 -0.8614 +55954TIP3 OH279468 3.022 2.002 10.500 -0.2204 0.0618 -0.3428 +55954TIP3 H179469 3.024 1.999 10.595 -1.5282 -1.5200 -0.3178 +55954TIP3 H279470 3.109 1.975 10.472 -0.1281 -0.4217 0.4060 +55955TIP3 OH279471 8.141 11.466 12.403 -0.1041 -0.2206 -0.2410 +55955TIP3 H179472 8.204 11.531 12.431 0.4137 -0.0030 -1.8082 +55955TIP3 H279473 8.175 11.434 12.319 -0.2886 -2.5764 0.5000 +55956TIP3 OH279474 0.867 7.059 12.932 0.2580 -0.5732 -0.4186 +55956TIP3 H179475 0.853 7.121 12.862 -0.0249 -1.4577 -1.1662 +55956TIP3 H279476 0.833 7.102 13.011 -0.2399 0.0655 -0.9792 +55957TIP3 OH279477 2.438 3.821 12.848 0.1273 -0.3285 0.2753 +55957TIP3 H179478 2.440 3.738 12.801 -2.3759 -1.5143 2.0393 +55957TIP3 H279479 2.367 3.871 12.806 -0.8839 -0.6491 1.5551 +55958TIP3 OH279480 4.138 9.199 14.138 0.0939 0.4493 0.3739 +55958TIP3 H179481 4.048 9.185 14.166 0.2685 -0.0252 0.7260 +55958TIP3 H279482 4.137 9.187 14.043 0.1416 -1.6132 0.5977 +55959TIP3 OH279483 5.653 9.721 11.883 -0.0672 0.4205 0.3535 +55959TIP3 H179484 5.578 9.678 11.843 1.9375 -1.3251 -1.8559 +55959TIP3 H279485 5.693 9.771 11.812 0.4422 2.0056 1.6864 +55960TIP3 OH279486 4.659 9.607 22.461 -0.0173 -0.3032 0.1942 +55960TIP3 H179487 4.718 9.626 22.534 -1.5052 0.7267 1.1850 +55960TIP3 H279488 4.616 9.691 22.443 -2.0989 -1.2687 0.3570 +55961TIP3 OH279489 1.089 11.477 13.049 -0.2245 0.2846 0.1978 +55961TIP3 H179490 1.144 11.543 13.091 1.1420 -0.1805 -0.7814 +55961TIP3 H279491 1.143 11.398 13.048 -1.7091 -0.7847 1.0708 +55962TIP3 OH279492 6.952 9.290 0.832 0.6599 0.2587 0.2768 +55962TIP3 H179493 6.895 9.283 0.756 1.2175 0.2781 -0.1541 +55962TIP3 H279494 6.979 9.201 0.851 -1.1612 -0.0284 1.7967 +55963TIP3 OH279495 10.493 1.381 13.369 0.1344 0.4670 -0.7454 +55963TIP3 H179496 10.551 1.448 13.333 2.5000 -1.4413 -0.7815 +55963TIP3 H279497 10.493 1.398 13.464 2.8287 -0.8555 -0.4072 +55964TIP3 OH279498 7.361 2.584 10.029 0.0897 -0.0624 0.2327 +55964TIP3 H179499 7.424 2.593 10.100 0.1427 -1.0939 0.3361 +55964TIP3 H279500 7.405 2.527 9.965 -0.3802 -0.0504 -0.1079 +55965TIP3 OH279501 8.130 1.331 11.408 1.0089 0.6080 0.1730 +55965TIP3 H179502 8.098 1.414 11.445 -0.7946 0.4496 -0.8856 +55965TIP3 H279503 8.175 1.357 11.327 2.5402 0.7136 1.0161 +55966TIP3 OH279504 8.191 11.635 16.679 0.8253 -0.4914 -0.2642 +55966TIP3 H179505 8.267 11.638 16.621 1.5590 -3.0431 0.4429 +55966TIP3 H279506 8.227 11.653 16.766 0.7929 -2.2507 0.1574 +55967TIP3 OH279507 9.576 2.265 9.788 -0.1171 0.0246 0.0652 +55967TIP3 H179508 9.550 2.272 9.879 0.8749 -0.6913 0.4202 +55967TIP3 H279509 9.519 2.327 9.742 -1.3628 -0.3840 1.0019 +55968TIP3 OH279510 7.853 3.517 1.895 0.4119 -0.4827 -0.2997 +55968TIP3 H179511 7.833 3.584 1.830 0.0786 -1.9175 -1.7515 +55968TIP3 H279512 7.936 3.479 1.866 1.4413 0.3229 1.4116 +55969TIP3 OH279513 10.133 9.677 14.963 -0.1435 0.2955 0.2973 +55969TIP3 H179514 10.207 9.675 15.024 0.1904 -0.6083 -0.1247 +55969TIP3 H279515 10.130 9.589 14.925 -0.2411 0.8787 -1.1238 +55970TIP3 OH279516 2.013 4.876 12.608 0.0273 -0.1010 0.1648 +55970TIP3 H179517 1.994 4.936 12.680 -0.4326 -0.3404 0.2496 +55970TIP3 H279518 1.928 4.862 12.566 0.2619 -0.0919 -0.3252 +55971TIP3 OH279519 8.037 10.503 14.768 -0.8154 -0.2074 -0.1051 +55971TIP3 H179520 7.944 10.525 14.782 -0.8242 0.2808 -0.8328 +55971TIP3 H279521 8.035 10.418 14.724 -0.8451 -0.9677 1.3135 +55972TIP3 OH279522 3.871 4.466 10.757 -0.1728 -0.0720 0.4027 +55972TIP3 H179523 3.882 4.556 10.785 -1.6171 0.2997 -0.1518 +55972TIP3 H279524 3.809 4.428 10.819 1.2065 -1.0198 1.2665 +55973TIP3 OH279525 5.344 6.426 11.428 0.4570 0.1001 0.6222 +55973TIP3 H179526 5.418 6.366 11.444 0.6276 -0.1597 -0.9418 +55973TIP3 H279527 5.309 6.397 11.344 0.3575 2.0131 -0.0340 +55974TIP3 OH279528 6.651 2.753 10.712 0.0356 0.6149 0.3927 +55974TIP3 H179529 6.679 2.668 10.745 -0.6733 0.5484 0.8521 +55974TIP3 H279530 6.565 2.737 10.672 0.1777 0.9964 -0.0755 +55975TIP3 OH279531 8.565 10.201 10.619 -0.4164 0.7035 -1.3113 +55975TIP3 H179532 8.545 10.240 10.704 0.8337 0.7397 -1.0170 +55975TIP3 H279533 8.544 10.269 10.555 -1.5410 0.6129 -1.0631 +55976TIP3 OH279534 2.681 3.412 4.507 -0.4268 0.2539 0.0413 +55976TIP3 H179535 2.699 3.323 4.475 1.3652 0.7114 -0.3301 +55976TIP3 H279536 2.632 3.399 4.588 -0.0250 -1.0812 0.0946 +55977TIP3 OH279537 6.426 11.646 7.593 0.1059 -0.5005 0.4884 +55977TIP3 H179538 6.468 11.669 7.675 0.7898 -2.3080 0.6919 +55977TIP3 H279539 6.497 11.646 7.529 -0.0910 -0.8253 0.2652 +55978TIP3 OH279540 9.876 10.584 14.648 -0.4401 -0.2660 0.4850 +55978TIP3 H179541 9.816 10.651 14.681 -1.1522 -1.1264 0.9790 +55978TIP3 H279542 9.963 10.619 14.667 -0.8071 0.2180 1.3363 +55979TIP3 OH279543 3.955 10.884 14.299 0.1365 0.3197 0.1438 +55979TIP3 H179544 3.995 10.970 14.312 -0.3176 0.8432 -1.5884 +55979TIP3 H279545 4.029 10.824 14.286 0.4358 0.6925 0.1236 +55980TIP3 OH279546 7.224 2.071 23.408 0.0888 -0.1666 0.0482 +55980TIP3 H179547 7.289 2.000 23.405 0.9878 0.6080 0.4366 +55980TIP3 H279548 7.274 2.149 23.384 -0.9741 0.2857 -0.7391 +55981TIP3 OH279549 1.361 7.521 12.105 0.3187 0.1157 0.4434 +55981TIP3 H179550 1.277 7.531 12.061 1.2407 -0.2076 -1.4772 +55981TIP3 H279551 1.403 7.606 12.096 0.8061 -0.1625 0.0422 +55982TIP3 OH279552 4.929 7.181 13.281 0.2966 -0.1208 -0.2039 +55982TIP3 H179553 4.957 7.092 13.303 -0.5403 -0.3965 -0.2537 +55982TIP3 H279554 5.006 7.220 13.239 0.9936 -0.5013 0.6641 +55983TIP3 OH279555 4.656 7.426 15.465 0.3303 1.0922 -0.1527 +55983TIP3 H179556 4.720 7.452 15.399 0.5251 0.1056 -0.3676 +55983TIP3 H279557 4.672 7.333 15.478 -2.9314 0.0560 -2.3198 +55984TIP3 OH279558 10.172 6.000 2.780 0.0010 -0.6770 0.1550 +55984TIP3 H179559 10.124 5.969 2.703 -0.8351 1.4728 -0.2634 +55984TIP3 H279560 10.108 5.993 2.852 -0.1532 -0.0869 0.0809 +55985TIP3 OH279561 11.460 11.661 11.687 -0.1158 -0.4393 0.4710 +55985TIP3 H179562 11.519 11.697 11.753 0.0037 -0.1966 0.2316 +55985TIP3 H279563 11.472 11.566 11.694 1.8053 -0.3575 -0.9344 +55986TIP3 OH279564 10.177 6.881 14.194 -0.3157 -0.3353 0.0078 +55986TIP3 H179565 10.191 6.796 14.236 1.9778 0.4951 1.0768 +55986TIP3 H279566 10.228 6.943 14.247 -0.6135 1.4336 -1.6736 +55987TIP3 OH279567 9.166 9.767 13.314 0.3629 0.1339 0.1085 +55987TIP3 H179568 9.091 9.717 13.281 -0.6522 2.2325 -0.9182 +55987TIP3 H279569 9.158 9.762 13.410 0.4379 -1.8004 0.0539 +55988TIP3 OH279570 10.398 1.325 9.357 -0.1004 0.2374 0.0971 +55988TIP3 H179571 10.430 1.387 9.292 -2.6499 -0.1716 -1.7036 +55988TIP3 H279572 10.315 1.294 9.322 0.4514 -3.3258 1.4761 +55989TIP3 OH279573 5.411 1.283 3.712 -0.2178 -0.1646 -0.5602 +55989TIP3 H179574 5.400 1.336 3.791 -1.2265 0.3051 -1.0045 +55989TIP3 H279575 5.324 1.281 3.672 0.1642 -0.8484 -1.3822 +55990TIP3 OH279576 8.975 1.034 8.562 -0.1614 -0.3154 -0.3503 +55990TIP3 H179577 9.057 1.003 8.599 -1.3327 -2.9167 0.2833 +55990TIP3 H279578 8.941 1.096 8.626 1.0063 0.3443 -0.3464 +55991TIP3 OH279579 4.489 2.411 12.895 0.6484 -0.1024 -0.1990 +55991TIP3 H179580 4.462 2.457 12.975 0.7688 -1.0919 0.4189 +55991TIP3 H279581 4.417 2.352 12.875 0.8067 -0.1690 -0.5866 +55992TIP3 OH279582 9.018 11.511 11.039 -0.1996 -0.0682 0.1542 +55992TIP3 H179583 8.927 11.535 11.058 -0.7436 -1.6507 -0.2853 +55992TIP3 H279584 9.053 11.482 11.124 0.0804 1.0491 0.4326 +55993TIP3 OH279585 7.560 5.369 8.338 0.2582 -0.1737 0.3044 +55993TIP3 H179586 7.615 5.294 8.315 0.3976 0.1300 -0.3760 +55993TIP3 H279587 7.622 5.438 8.360 0.1730 0.2330 -0.6628 +55994TIP3 OH279588 10.318 9.714 21.862 -0.5769 -0.2252 0.2484 +55994TIP3 H179589 10.263 9.653 21.812 -1.3011 -0.8947 1.8223 +55994TIP3 H279590 10.347 9.664 21.937 -1.8525 1.5603 2.0388 +55995TIP3 OH279591 1.066 6.772 8.381 0.1697 0.5402 -0.6642 +55995TIP3 H179592 1.150 6.796 8.419 -0.5696 0.7595 0.9294 +55995TIP3 H279593 1.007 6.844 8.405 -1.4158 -1.3750 1.7943 +55996TIP3 OH279594 8.067 6.191 2.535 0.0236 -0.0755 -0.1144 +55996TIP3 H179595 8.053 6.102 2.502 -3.3480 -0.0510 0.9196 +55996TIP3 H279596 8.102 6.239 2.459 1.0731 -2.0239 -0.9367 +55997TIP3 OH279597 0.854 4.494 12.012 -0.2483 -0.0871 -0.1579 +55997TIP3 H179598 0.875 4.415 11.961 -1.2022 -1.3957 1.3694 +55997TIP3 H279599 0.801 4.547 11.952 0.1805 -0.7161 -1.1389 +55998TIP3 OH279600 8.309 8.687 15.246 -0.4907 -0.0763 -0.0194 +55998TIP3 H179601 8.339 8.597 15.233 0.6759 0.4412 -1.1347 +55998TIP3 H279602 8.271 8.712 15.163 -3.2134 -0.3547 1.0524 +55999TIP3 OH279603 2.988 4.258 14.498 0.2763 -0.1619 0.7108 +55999TIP3 H179604 2.962 4.309 14.575 1.7591 -0.7360 1.6253 +55999TIP3 H279605 2.910 4.207 14.476 -0.9082 1.6967 0.3926 +56000TIP3 OH279606 3.984 5.539 20.708 -0.0998 -0.0562 0.6966 +56000TIP3 H179607 3.891 5.556 20.725 0.0868 0.6022 1.1302 +56000TIP3 H279608 4.020 5.626 20.688 0.0918 -0.5304 -1.1876 +56001TIP3 OH279609 0.669 5.782 22.337 -0.1123 0.4663 0.7312 +56001TIP3 H179610 0.651 5.876 22.328 -0.1929 0.4154 0.3768 +56001TIP3 H279611 0.705 5.756 22.253 3.0376 0.8795 1.8071 +56002TIP3 OH279612 3.901 9.633 8.064 0.4489 -0.0038 -0.3749 +56002TIP3 H179613 3.899 9.638 8.160 -0.2412 -1.3378 -0.2948 +56002TIP3 H279614 3.840 9.700 8.035 -1.3044 -1.2592 0.2291 +56003TIP3 OH279615 10.536 7.305 9.647 0.5858 -0.6370 0.0675 +56003TIP3 H179616 10.612 7.302 9.590 0.3760 -1.3892 -0.1871 +56003TIP3 H279617 10.565 7.352 9.725 1.0992 -0.3022 -0.3196 +56004TIP3 OH279618 2.819 5.569 21.830 0.0894 -0.3842 -0.0179 +56004TIP3 H179619 2.760 5.632 21.872 -0.4260 -1.1511 0.4257 +56004TIP3 H279620 2.872 5.623 21.770 -0.3961 0.4560 0.2844 +56005TIP3 OH279621 0.143 9.086 12.174 -0.4050 -0.3517 0.0752 +56005TIP3 H179622 0.210 9.049 12.232 -1.7906 -0.3857 1.7324 +56005TIP3 H279623 0.074 9.020 12.171 -0.9233 0.1949 -0.6146 +56006TIP3 OH279624 6.438 7.199 12.516 0.7812 -0.4084 -0.1314 +56006TIP3 H179625 6.380 7.266 12.479 0.9524 0.0048 0.3361 +56006TIP3 H279626 6.429 7.124 12.457 -1.2188 -0.8346 0.6255 +56007TIP3 OH279627 3.340 8.381 13.577 -0.6925 -0.8874 0.5390 +56007TIP3 H179628 3.284 8.380 13.499 -1.4489 0.0161 1.0420 +56007TIP3 H279629 3.416 8.328 13.553 0.7334 1.9890 -2.0288 +56008TIP3 OH279630 11.192 3.499 14.557 0.1473 -0.2258 0.1824 +56008TIP3 H179631 11.156 3.410 14.550 -0.4961 0.0714 -0.2991 +56008TIP3 H279632 11.238 3.513 14.475 1.5738 -0.6766 0.8706 +56009TIP3 OH279633 8.539 9.558 0.627 -0.0302 -0.7334 -0.2190 +56009TIP3 H179634 8.449 9.590 0.635 -0.2136 -0.9548 -1.1996 +56009TIP3 H279635 8.547 9.490 0.693 -0.5372 -0.5982 -0.0165 +56010TIP3 OH279636 7.309 5.063 14.603 -0.0993 -0.2536 -0.2135 +56010TIP3 H179637 7.337 4.977 14.632 -1.3607 -0.2272 1.1834 +56010TIP3 H279638 7.245 5.045 14.534 -1.2573 -0.5208 0.8822 +56011TIP3 OH279639 10.617 8.131 7.769 0.0871 0.8345 0.5333 +56011TIP3 H179640 10.611 8.224 7.790 -0.4319 0.9211 0.0414 +56011TIP3 H279641 10.582 8.125 7.680 -0.1403 0.1331 0.6636 +56012TIP3 OH279642 6.690 2.179 21.019 -0.1542 -0.2812 -0.5227 +56012TIP3 H179643 6.735 2.237 20.957 -0.9677 0.1178 -0.7516 +56012TIP3 H279644 6.756 2.114 21.043 0.7306 0.6448 -0.3906 +56013TIP3 OH279645 1.823 7.190 20.307 -0.1580 -0.5341 0.2090 +56013TIP3 H179646 1.787 7.262 20.357 -2.8318 -1.4830 -0.2135 +56013TIP3 H279647 1.826 7.221 20.217 2.3375 0.3061 0.4998 +56014TIP3 OH279648 7.576 2.492 16.222 0.3990 -0.3759 -0.1929 +56014TIP3 H179649 7.540 2.523 16.305 -0.4535 0.2907 -0.7963 +56014TIP3 H279650 7.541 2.403 16.212 -0.1166 -0.1714 -0.2043 +56015TIP3 OH279651 5.211 6.828 12.806 0.2567 0.4494 -0.1993 +56015TIP3 H179652 5.174 6.812 12.719 1.2206 -1.4577 -0.3044 +56015TIP3 H279653 5.138 6.867 12.855 -1.5970 -2.0728 -0.7344 +56016TIP3 OH279654 6.616 1.979 14.251 0.3398 0.1037 -0.0190 +56016TIP3 H179655 6.671 2.037 14.304 1.6276 -1.3114 0.2741 +56016TIP3 H279656 6.527 2.010 14.265 0.9015 1.3629 0.9174 +56017TIP3 OH279657 7.287 4.982 10.238 -0.2026 0.2592 0.2558 +56017TIP3 H179658 7.303 5.076 10.251 -1.0959 0.4373 0.1095 +56017TIP3 H279659 7.277 4.973 10.143 1.1165 -0.1939 0.1399 +56018TIP3 OH279660 5.544 11.153 9.450 -0.2634 -0.0164 -0.4305 +56018TIP3 H179661 5.543 11.170 9.355 0.9729 -0.6638 -0.5692 +56018TIP3 H279662 5.484 11.080 9.462 0.7606 -0.9567 -0.9331 +56019TIP3 OH279663 11.198 4.019 2.221 -0.2115 -0.5124 0.0218 +56019TIP3 H179664 11.172 3.949 2.281 1.0962 -1.2724 -0.2561 +56019TIP3 H279665 11.190 4.099 2.273 -2.3674 -0.7395 0.1491 +56020TIP3 OH279666 8.497 8.942 10.777 0.2545 -0.2237 0.1420 +56020TIP3 H179667 8.559 8.918 10.846 -1.4811 0.3968 1.9958 +56020TIP3 H279668 8.447 9.015 10.813 -0.7789 0.0687 -1.7493 +56021TIP3 OH279669 8.658 11.612 21.038 -0.3426 -0.3809 0.0687 +56021TIP3 H179670 8.600 11.607 21.114 -0.7383 -1.3638 -0.2763 +56021TIP3 H279671 8.745 11.595 21.072 -0.5953 -1.4616 0.2370 +56022TIP3 OH279672 1.205 2.916 13.875 -0.0537 0.4793 -0.2317 +56022TIP3 H179673 1.191 2.944 13.965 1.3567 -0.2229 0.2350 +56022TIP3 H279674 1.284 2.962 13.847 0.2362 -0.2689 -0.6714 +56023TIP3 OH279675 8.347 8.153 0.186 -0.4446 0.3311 0.7554 +56023TIP3 H179676 8.261 8.195 0.191 -0.5565 0.1485 0.3997 +56023TIP3 H279677 8.357 8.130 0.094 -0.4087 -0.4788 0.9583 +56024TIP3 OH279678 10.289 5.394 11.784 -0.0976 0.9085 0.0733 +56024TIP3 H179679 10.220 5.460 11.790 1.1586 2.2380 0.4359 +56024TIP3 H279680 10.273 5.335 11.858 -1.1113 0.8995 -0.1381 +56025TIP3 OH279681 7.607 1.878 15.525 0.4748 0.6300 0.0333 +56025TIP3 H179682 7.592 1.839 15.439 -0.0219 0.3572 0.2443 +56025TIP3 H279683 7.681 1.828 15.561 0.3233 0.3755 -0.0051 +56026TIP3 OH279684 10.078 8.285 14.160 0.0502 -0.1415 0.5512 +56026TIP3 H179685 10.000 8.231 14.173 -0.3246 0.5038 1.0449 +56026TIP3 H279686 10.050 8.374 14.182 0.4800 0.3751 -0.9233 +56027TIP3 OH279687 6.454 10.562 0.861 -0.4847 -0.1642 0.4176 +56027TIP3 H179688 6.441 10.468 0.855 -0.5869 -0.1793 0.9055 +56027TIP3 H279689 6.513 10.574 0.935 -1.2304 0.2202 0.9650 +56028TIP3 OH279690 7.282 10.670 9.963 -0.0120 0.2554 0.2805 +56028TIP3 H179691 7.271 10.761 9.938 -0.5742 0.2634 0.5542 +56028TIP3 H279692 7.287 10.622 9.880 0.6493 0.5694 0.1310 +56029TIP3 OH279693 3.837 11.479 22.409 0.6392 -0.3632 -0.2394 +56029TIP3 H179694 3.761 11.509 22.458 -0.1389 -2.3097 -0.1951 +56029TIP3 H279695 3.802 11.423 22.341 1.9776 -0.5700 -0.7947 +56030TIP3 OH279696 0.076 0.938 9.917 -0.4666 0.0556 0.5666 +56030TIP3 H179697 0.033 0.961 10.000 1.5326 -2.8431 2.6007 +56030TIP3 H279698 0.169 0.940 9.938 0.0818 -1.0958 -1.5373 +56031TIP3 OH279699 7.995 7.600 20.219 0.3010 0.0077 0.4037 +56031TIP3 H179700 8.009 7.663 20.147 -0.2368 0.6640 0.8586 +56031TIP3 H279701 8.057 7.627 20.287 0.2741 -0.1369 0.4854 +56032TIP3 OH279702 5.061 11.580 10.874 -0.4716 0.1567 -0.6166 +56032TIP3 H179703 5.021 11.580 10.788 -0.6657 -2.1748 -0.5762 +56032TIP3 H279704 4.987 11.575 10.935 -0.2862 0.6792 -0.3391 +56033TIP3 OH279705 3.953 8.843 9.826 0.1210 -0.0841 0.0292 +56033TIP3 H179706 3.951 8.869 9.917 -0.1775 1.5366 -0.4192 +56033TIP3 H279707 4.040 8.804 9.814 1.0281 1.6966 0.4855 +56034TIP3 OH279708 4.757 9.434 11.661 0.3167 0.1844 -0.2470 +56034TIP3 H179709 4.740 9.445 11.754 1.3929 -0.2700 0.0148 +56034TIP3 H279710 4.749 9.340 11.646 -0.5556 0.3303 -0.7687 +56035TIP3 OH279711 7.367 2.975 12.800 -0.2438 -0.4853 -0.3174 +56035TIP3 H179712 7.459 2.996 12.786 0.1017 -0.2977 1.9173 +56035TIP3 H279713 7.362 2.880 12.793 0.0050 -0.4582 -0.9331 +56036TIP3 OH279714 3.964 0.945 11.070 0.1185 0.6824 0.1574 +56036TIP3 H179715 3.906 1.014 11.102 0.4975 1.5425 -0.9552 +56036TIP3 H279716 4.013 0.986 10.999 0.9677 -0.4907 0.0415 +56037TIP3 OH279717 3.341 4.778 15.453 0.1604 -0.2803 0.4023 +56037TIP3 H179718 3.251 4.788 15.423 1.3726 0.1168 -3.7747 +56037TIP3 H279719 3.347 4.686 15.479 -1.0139 -0.8709 -1.2189 +56038TIP3 OH279720 8.754 1.206 13.276 -0.5982 0.4568 -0.6434 +56038TIP3 H179721 8.766 1.250 13.359 1.3245 -1.7443 0.3847 +56038TIP3 H279722 8.829 1.235 13.223 -1.3526 1.2012 -1.3256 +56039TIP3 OH279723 7.793 6.992 10.213 -0.5032 -0.1759 -0.4955 +56039TIP3 H179724 7.796 7.010 10.307 1.4004 0.7906 -0.6779 +56039TIP3 H279725 7.858 7.052 10.175 0.3624 -2.0313 -2.1494 +56040TIP3 OH279726 7.658 3.620 8.081 0.5631 0.1586 -0.6336 +56040TIP3 H179727 7.664 3.575 8.165 0.9487 -1.7091 -1.6045 +56040TIP3 H279728 7.648 3.549 8.017 0.2386 1.5302 -2.1569 +56041TIP3 OH279729 8.694 7.562 12.737 0.0084 0.5232 0.0350 +56041TIP3 H179730 8.694 7.638 12.795 0.7663 0.7415 -0.2501 +56041TIP3 H279731 8.779 7.520 12.752 0.2709 0.6569 -1.0131 +56042TIP3 OH279732 0.041 7.877 15.620 -0.2874 -0.1865 0.4715 +56042TIP3 H179733 0.000 7.824 15.552 0.8217 0.3622 -0.6641 +56042TIP3 H279734 -0.027 7.940 15.645 -0.2620 0.5903 -1.2468 +56043TIP3 OH279735 9.837 11.362 13.805 -0.5152 0.1075 -0.0964 +56043TIP3 H179736 9.748 11.329 13.791 -0.2060 -1.4264 1.2031 +56043TIP3 H279737 9.840 11.445 13.758 -2.8371 0.4997 0.3253 +56044TIP3 OH279738 0.928 2.652 11.417 0.0317 0.1295 0.0323 +56044TIP3 H179739 0.944 2.648 11.511 1.1083 -3.2301 -0.1612 +56044TIP3 H279740 0.835 2.673 11.410 -0.2552 -0.3147 1.8890 +56045TIP3 OH279741 9.232 9.525 23.505 0.0867 -0.0799 0.0731 +56045TIP3 H179742 9.184 9.517 23.588 -0.7834 -2.3447 -0.5999 +56045TIP3 H279743 9.238 9.620 23.491 2.1757 0.5608 3.7588 +56046TIP3 OH279744 8.135 3.399 22.812 -0.3278 -1.1173 0.1456 +56046TIP3 H179745 8.230 3.402 22.817 -0.2044 -1.2418 -1.7213 +56046TIP3 H279746 8.110 3.337 22.881 0.8255 -0.1593 1.4815 +56047TIP3 OH279747 7.328 8.819 12.283 -0.1823 -0.2246 -0.3722 +56047TIP3 H179748 7.277 8.885 12.236 0.8268 0.1018 -1.0389 +56047TIP3 H279749 7.336 8.746 12.221 -0.1744 -0.4404 -0.1203 +56048TIP3 OH279750 2.136 5.252 11.898 -0.2852 -0.2560 -0.6387 +56048TIP3 H179751 2.138 5.224 11.806 -0.1054 -1.8609 -0.1843 +56048TIP3 H279752 2.146 5.347 11.895 -0.0991 -0.3031 -2.2696 +56049TIP3 OH279753 6.654 6.482 11.858 0.2025 0.1832 0.5016 +56049TIP3 H179754 6.591 6.529 11.914 0.3109 0.3028 0.5218 +56049TIP3 H279755 6.600 6.446 11.788 0.1759 0.6644 0.2714 +56050TIP3 OH279756 1.912 0.335 12.177 -0.5021 -0.2718 -0.1434 +56050TIP3 H179757 1.886 0.276 12.248 -0.5410 -0.0056 0.0661 +56050TIP3 H279758 1.853 0.313 12.105 -1.1471 0.1526 0.2438 +56051TIP3 OH279759 7.801 10.938 13.949 -0.4141 -0.4535 0.3166 +56051TIP3 H179760 7.886 10.903 13.924 -0.7522 -1.7209 0.8827 +56051TIP3 H279761 7.795 11.021 13.901 -0.1999 -1.7966 -2.2531 +56052TIP3 OH279762 5.906 5.925 8.537 0.6713 -0.5168 -0.0335 +56052TIP3 H179763 5.866 6.012 8.530 -0.7125 -1.1350 -0.3294 +56052TIP3 H279764 5.917 5.911 8.631 -1.7878 -1.1188 0.2334 +56053TIP3 OH279765 9.145 1.118 12.192 0.0042 0.4068 -0.4390 +56053TIP3 H179766 9.151 1.206 12.231 1.3395 -0.2493 0.9096 +56053TIP3 H279767 9.178 1.059 12.259 1.4211 -0.9028 -2.1998 +56054TIP3 OH279768 1.765 1.108 13.630 -0.0415 0.1786 0.3375 +56054TIP3 H179769 1.713 1.106 13.550 -0.4170 -2.6819 0.5510 +56054TIP3 H279770 1.706 1.146 13.696 -0.8740 -0.3964 -0.0535 +56055TIP3 OH279771 10.222 2.048 12.284 -0.4869 0.2700 0.4563 +56055TIP3 H179772 10.222 1.955 12.306 -0.6406 0.4277 1.1438 +56055TIP3 H279773 10.135 2.065 12.248 0.5482 -0.5441 -2.8063 +56056TIP3 OH279774 3.571 1.313 19.633 0.6033 0.1531 -0.1870 +56056TIP3 H179775 3.598 1.275 19.549 0.0442 0.3908 -0.4867 +56056TIP3 H279776 3.644 1.369 19.658 1.3113 -0.8846 0.1199 +56057TIP3 OH279777 10.125 0.923 1.577 0.1373 -0.2634 -0.4297 +56057TIP3 H179778 10.209 0.883 1.598 -0.2647 -0.7335 0.3212 +56057TIP3 H279779 10.099 0.882 1.495 -1.0582 -2.8646 1.1417 +56058TIP3 OH279780 0.139 9.422 10.517 -0.0410 0.1291 -0.1184 +56058TIP3 H179781 0.181 9.368 10.584 -2.9544 -1.7021 0.3914 +56058TIP3 H279782 0.147 9.370 10.436 1.9206 1.5340 -0.8960 +56059TIP3 OH279783 4.722 6.686 10.749 0.0327 -0.3655 0.4902 +56059TIP3 H179784 4.773 6.729 10.818 -0.6010 -2.0556 2.0950 +56059TIP3 H279785 4.722 6.749 10.677 1.8405 0.9262 1.5230 +56060TIP3 OH279786 5.662 0.956 14.553 0.6122 0.2963 1.0269 +56060TIP3 H179787 5.610 0.932 14.629 -1.2224 -0.4945 -0.4107 +56060TIP3 H279788 5.602 0.950 14.479 1.9987 2.1805 -0.3781 +56061TIP3 OH279789 8.985 2.890 8.605 0.0198 -0.5270 0.0298 +56061TIP3 H179790 9.062 2.937 8.639 -0.3956 0.2263 -0.0423 +56061TIP3 H279791 8.947 2.951 8.542 -0.6649 -0.8808 0.0980 +56062TIP3 OH279792 8.006 1.917 3.119 -0.0122 0.2875 0.5577 +56062TIP3 H179793 7.953 1.861 3.176 -0.6244 2.3944 2.2005 +56062TIP3 H279794 8.094 1.880 3.124 -0.7939 -1.7966 -0.2012 +56063TIP3 OH279795 7.037 4.841 13.810 0.5059 -0.3211 -0.7218 +56063TIP3 H179796 7.011 4.934 13.815 2.0978 0.1323 -0.1607 +56063TIP3 H279797 6.954 4.793 13.809 -0.3747 1.1398 -2.0043 +56064TIP3 OH279798 1.024 0.152 10.902 -0.5264 0.1896 0.3564 +56064TIP3 H179799 1.006 0.179 10.812 -0.1302 -0.9431 -0.0749 +56064TIP3 H279800 1.116 0.175 10.916 0.0340 -1.5690 -0.2700 +56065TIP3 OH279801 5.245 10.717 8.892 -0.0413 -0.0569 0.0937 +56065TIP3 H179802 5.163 10.748 8.853 0.1005 -0.3738 -0.4604 +56065TIP3 H279803 5.222 10.633 8.932 -0.3382 0.5672 1.2701 +56066TIP3 OH279804 10.324 4.900 14.689 -0.4218 0.3093 -0.1623 +56066TIP3 H179805 10.372 4.964 14.636 -0.0120 0.1812 0.0444 +56066TIP3 H279806 10.352 4.815 14.656 0.8549 0.1935 1.0892 +56067TIP3 OH279807 6.406 3.534 11.718 0.4241 -0.3775 -0.0030 +56067TIP3 H179808 6.392 3.564 11.808 0.8807 -0.1750 0.0030 +56067TIP3 H279809 6.318 3.532 11.680 -0.0440 -2.3036 1.0096 +56068TIP3 OH279810 10.280 10.650 11.534 -0.1643 -0.2772 -0.4844 +56068TIP3 H179811 10.361 10.699 11.537 -0.3776 0.0393 1.8576 +56068TIP3 H279812 10.307 10.559 11.524 0.3356 0.0325 -2.1982 +56069TIP3 OH279813 0.417 6.935 10.491 0.4435 -0.6985 0.2587 +56069TIP3 H179814 0.449 6.957 10.578 -0.6348 1.0384 0.2636 +56069TIP3 H279815 0.406 7.019 10.447 -0.4697 -1.4489 -1.0202 +56070TIP3 OH279816 8.087 6.059 9.971 -0.8558 0.4182 0.4459 +56070TIP3 H179817 8.060 6.036 10.060 2.2057 -0.4846 1.2587 +56070TIP3 H279818 8.038 5.998 9.916 -2.0956 0.3478 1.5599 +56071TIP3 OH279819 1.662 1.980 11.035 0.0436 -0.5147 0.1727 +56071TIP3 H179820 1.720 1.922 11.084 -1.0006 -0.9071 0.9889 +56071TIP3 H279821 1.702 2.066 11.043 0.1425 -0.6484 1.3381 +56072TIP3 OH279822 1.104 1.745 1.744 0.2843 -0.0603 -0.8154 +56072TIP3 H179823 1.104 1.726 1.650 -0.4592 -0.8614 -0.6770 +56072TIP3 H279824 1.149 1.829 1.753 0.7883 -0.2141 -1.8345 +56073TIP3 OH279825 3.994 0.304 15.975 -0.6907 0.5109 -0.0168 +56073TIP3 H179826 4.049 0.375 15.944 -0.4641 0.4807 0.3106 +56073TIP3 H279827 4.025 0.227 15.928 -0.0344 0.3769 0.6188 +56074TIP3 OH279828 4.715 6.882 13.470 0.4108 0.0939 0.6369 +56074TIP3 H179829 4.760 6.964 13.488 2.4301 -0.5123 -1.1434 +56074TIP3 H279830 4.784 6.824 13.437 -1.1106 -2.0255 0.9893 +56075TIP3 OH279831 9.582 5.487 13.878 0.5892 -0.0986 0.3230 +56075TIP3 H179832 9.620 5.400 13.865 -0.3824 -0.5901 0.6066 +56075TIP3 H279833 9.614 5.539 13.804 0.9209 -0.7948 -0.0310 +56076TIP3 OH279834 3.530 2.678 13.966 -0.0955 0.3302 0.1300 +56076TIP3 H179835 3.570 2.753 13.921 0.1616 1.7891 2.6003 +56076TIP3 H279836 3.446 2.711 13.997 0.2963 -0.1659 1.8128 +56077TIP3 OH279837 11.394 11.314 11.200 -0.5393 -0.0852 -0.4349 +56077TIP3 H179838 11.409 11.259 11.123 -1.5808 0.3718 -0.9885 +56077TIP3 H279839 11.306 11.289 11.230 0.0715 -0.6439 0.9395 +56078TIP3 OH279840 4.007 1.156 16.133 0.1525 -0.1068 0.5505 +56078TIP3 H179841 3.996 1.145 16.227 1.2960 1.8968 0.9820 +56078TIP3 H279842 4.056 1.238 16.124 -2.1835 1.1882 -1.8786 +56079TIP3 OH279843 3.752 7.530 9.804 -0.3525 0.1896 -0.3447 +56079TIP3 H179844 3.771 7.440 9.778 -0.2810 0.6262 -1.9271 +56079TIP3 H279845 3.805 7.584 9.745 0.7631 1.2763 1.5517 +56080TIP3 OH279846 2.868 1.258 13.987 0.3609 0.5257 -0.1160 +56080TIP3 H179847 2.899 1.208 14.063 -0.0975 -0.2901 -0.4512 +56080TIP3 H279848 2.797 1.312 14.021 0.4668 0.5104 0.1311 +56081TIP3 OH279849 0.632 9.519 20.087 -0.2187 -0.1722 0.7323 +56081TIP3 H179850 0.678 9.532 20.003 1.5944 0.0611 1.7090 +56081TIP3 H279851 0.693 9.554 20.152 -2.4717 1.5816 2.0092 +56082TIP3 OH279852 8.204 1.473 12.125 0.3702 0.5378 0.5625 +56082TIP3 H179853 8.165 1.560 12.121 1.0936 0.8100 -1.7949 +56082TIP3 H279854 8.185 1.433 12.041 1.2382 -1.0750 1.0737 +56083TIP3 OH279855 4.705 8.896 13.401 -0.2810 -0.2669 -0.2362 +56083TIP3 H179856 4.725 8.879 13.309 2.2432 -0.2204 0.2372 +56083TIP3 H279857 4.763 8.969 13.425 0.0877 -1.1294 1.7078 +56084TIP3 OH279858 2.583 6.936 12.742 0.2748 -0.0603 -0.5221 +56084TIP3 H179859 2.673 6.969 12.737 0.1453 0.4144 0.2437 +56084TIP3 H279860 2.537 6.998 12.799 0.4463 -2.4810 2.4718 +56085TIP3 OH279861 5.435 7.811 14.417 0.6973 -0.0711 0.5287 +56085TIP3 H179862 5.521 7.794 14.455 1.4640 1.7068 -0.2935 +56085TIP3 H279863 5.452 7.871 14.345 -1.3305 0.9962 0.8527 +56086TIP3 OH279864 7.961 6.452 10.622 0.1560 -0.0995 -0.8828 +56086TIP3 H179865 7.871 6.475 10.645 0.3067 1.2142 -1.5254 +56086TIP3 H279866 7.996 6.410 10.701 -1.2447 -1.3502 -0.8816 +56087TIP3 OH279867 10.226 7.561 7.704 -0.3559 -0.3068 0.4807 +56087TIP3 H179868 10.276 7.608 7.638 -2.2126 0.3457 -0.5246 +56087TIP3 H279869 10.164 7.507 7.654 -1.3041 -0.3625 1.6695 +56088TIP3 OH279870 6.495 8.687 13.622 0.0518 0.8891 0.2718 +56088TIP3 H179871 6.535 8.600 13.626 0.0694 0.6148 -2.9889 +56088TIP3 H279872 6.448 8.696 13.704 0.0575 -2.2217 0.7297 +56089TIP3 OH279873 2.622 7.777 14.441 -0.3086 0.2072 -0.0817 +56089TIP3 H179874 2.550 7.717 14.423 -0.5786 0.4506 0.1621 +56089TIP3 H279875 2.580 7.852 14.483 0.0134 0.5876 -0.4269 +56090TIP3 OH279876 1.760 11.152 9.473 -0.1420 0.0345 -0.3361 +56090TIP3 H179877 1.836 11.151 9.531 -0.4190 -1.2712 0.0410 +56090TIP3 H279878 1.697 11.094 9.515 -1.7465 1.8179 -0.1724 +56091TIP3 OH279879 5.568 1.790 14.092 -0.1555 -0.0322 -0.5919 +56091TIP3 H179880 5.509 1.821 14.024 0.4685 -0.7081 -1.4791 +56091TIP3 H279881 5.527 1.816 14.174 -2.0577 -1.1127 -1.1416 +56092TIP3 OH279882 10.665 1.617 7.780 -0.2459 -0.0572 0.3991 +56092TIP3 H179883 10.614 1.588 7.856 -0.1557 0.5144 0.6842 +56092TIP3 H279884 10.656 1.712 7.780 -0.8179 -0.1020 -0.7249 +56093TIP3 OH279885 10.017 8.441 21.586 -0.3311 -0.5658 0.1455 +56093TIP3 H179886 10.001 8.519 21.533 0.1165 -0.1228 0.6419 +56093TIP3 H279887 10.104 8.455 21.624 0.6493 -2.2305 -1.3297 +56094TIP3 OH279888 9.553 7.338 11.822 -0.1950 0.1046 -0.4750 +56094TIP3 H179889 9.483 7.316 11.760 2.0822 -1.0012 -2.8523 +56094TIP3 H279890 9.611 7.396 11.773 1.2779 -0.1377 0.9095 +56095TIP3 OH279891 11.465 9.836 13.740 0.8542 0.9757 0.2017 +56095TIP3 H179892 11.491 9.815 13.829 -0.0633 0.1274 0.2793 +56095TIP3 H279893 11.369 9.840 13.743 0.7612 0.0013 -0.9419 +56096TIP3 OH279894 4.394 7.953 15.999 -0.2685 0.0894 0.3530 +56096TIP3 H179895 4.389 7.910 16.085 0.6892 -1.2991 -0.2381 +56096TIP3 H279896 4.324 7.912 15.948 -1.2861 1.4087 0.6455 +56097TIP3 OH279897 9.787 1.263 12.945 0.4684 -0.1502 -0.3021 +56097TIP3 H179898 9.750 1.350 12.927 -1.0709 -0.8150 -0.4337 +56097TIP3 H279899 9.797 1.261 13.041 2.7892 1.0331 -0.4415 +56098TIP3 OH279900 8.127 8.749 21.145 0.2554 0.2155 -0.7304 +56098TIP3 H179901 8.125 8.812 21.074 -2.2755 1.0992 0.0252 +56098TIP3 H279902 8.055 8.776 21.203 0.7662 -1.8266 0.9683 +56099TIP3 OH279903 1.761 11.604 9.905 -0.2389 1.0689 -0.5477 +56099TIP3 H179904 1.849 11.621 9.939 -0.1890 1.1224 -0.7030 +56099TIP3 H279905 1.743 11.678 9.848 0.6105 -0.1249 -2.4535 +56100TIP3 OH279906 4.982 8.757 3.713 -0.3506 0.3566 0.1066 +56100TIP3 H179907 4.967 8.750 3.619 -1.7222 0.2052 0.3074 +56100TIP3 H279908 4.898 8.789 3.748 -0.6320 -1.7578 1.5241 +56101TIP3 OH279909 0.982 5.669 8.776 -0.2113 0.0452 0.3031 +56101TIP3 H179910 1.004 5.667 8.869 0.4301 -0.1544 0.1569 +56101TIP3 H279911 0.913 5.734 8.769 -1.3322 -1.0187 1.1369 +56102TIP3 OH279912 5.936 3.457 8.116 -0.2377 0.3277 0.1301 +56102TIP3 H179913 5.884 3.482 8.193 1.4652 0.2490 1.3610 +56102TIP3 H279914 5.940 3.537 8.064 -0.6664 0.6518 0.5776 +56103TIP3 OH279915 6.421 1.218 14.284 -0.1774 0.6715 0.1865 +56103TIP3 H179916 6.490 1.282 14.271 0.3806 -0.0113 -0.3160 +56103TIP3 H279917 6.379 1.243 14.367 0.1046 1.5941 0.0605 +56104TIP3 OH279918 1.751 11.546 19.021 0.6930 -0.1751 -0.4009 +56104TIP3 H179919 1.714 11.578 19.103 0.3642 -1.8419 0.1471 +56104TIP3 H279920 1.842 11.527 19.042 0.7635 -0.0413 -0.5862 +56105TIP3 OH279921 5.993 4.994 14.034 0.6195 0.0705 0.2920 +56105TIP3 H179922 5.987 4.901 14.011 0.2082 -0.3668 2.0297 +56105TIP3 H279923 5.984 5.039 13.950 0.6588 -1.4418 -0.5754 +56106TIP3 OH279924 3.574 7.619 13.709 -0.1440 -0.3346 -0.0661 +56106TIP3 H179925 3.485 7.651 13.725 -0.2487 -0.6942 0.0893 +56106TIP3 H279926 3.622 7.696 13.678 0.5399 0.9158 3.5868 +56107TIP3 OH279927 1.209 3.535 11.615 0.4532 0.2477 -0.4970 +56107TIP3 H179928 1.190 3.457 11.666 3.6067 1.9000 3.7778 +56107TIP3 H279929 1.166 3.606 11.663 1.4192 1.6740 -1.6616 +56108TIP3 OH279930 2.425 10.484 7.485 0.3578 -0.3640 -0.3149 +56108TIP3 H179931 2.426 10.517 7.575 -1.6833 0.0474 -0.3895 +56108TIP3 H279932 2.517 10.466 7.465 0.8045 -1.0853 2.0576 +56109TIP3 OH279933 6.138 6.350 11.403 -0.5541 0.2162 -0.1786 +56109TIP3 H179934 6.170 6.355 11.493 -1.1121 0.5790 0.0055 +56109TIP3 H279935 6.139 6.256 11.382 1.5405 0.2815 -0.5347 +56110TIP3 OH279936 0.668 3.286 8.327 0.1566 0.2189 0.1299 +56110TIP3 H179937 0.731 3.333 8.381 -0.5806 0.5329 0.7407 +56110TIP3 H279938 0.718 3.256 8.251 1.1751 -0.0727 0.8999 +56111TIP3 OH279939 2.435 7.460 11.463 0.0154 0.3153 -0.3176 +56111TIP3 H179940 2.464 7.395 11.398 -0.5579 -0.4801 0.2057 +56111TIP3 H279941 2.516 7.505 11.488 0.5005 -0.4897 -0.3678 +56112TIP3 OH279942 1.295 0.588 14.555 0.1378 -0.2051 0.3686 +56112TIP3 H179943 1.307 0.656 14.489 -0.8175 -1.7789 -1.5678 +56112TIP3 H279944 1.205 0.599 14.585 0.1540 -0.2763 0.4450 +56113TIP3 OH279945 1.782 1.818 15.235 -0.1402 -0.3421 0.7023 +56113TIP3 H179946 1.816 1.731 15.254 1.4564 0.2062 0.4582 +56113TIP3 H279947 1.788 1.865 15.318 -1.8337 -0.6785 1.0683 +56114TIP3 OH279948 3.387 5.146 12.975 0.2062 0.0327 0.1083 +56114TIP3 H179949 3.440 5.186 12.906 0.9215 -0.2857 0.4627 +56114TIP3 H279950 3.451 5.104 13.033 -0.4251 -0.2091 0.6399 +56115TIP3 OH279951 4.827 10.905 14.426 0.0560 -0.4282 0.0778 +56115TIP3 H179952 4.825 10.944 14.514 -0.0516 1.8980 -0.8731 +56115TIP3 H279953 4.746 10.855 14.420 -2.6546 3.5521 -0.3458 +56116TIP3 OH279954 10.851 9.498 11.076 0.0865 -0.0403 -0.0193 +56116TIP3 H179955 10.940 9.503 11.040 0.0552 0.0267 -0.0857 +56116TIP3 H279956 10.844 9.574 11.133 -0.1620 0.3202 -0.5297 +56117TIP3 OH279957 10.395 8.052 11.140 -0.1869 -0.3765 0.4185 +56117TIP3 H179958 10.468 7.993 11.160 -0.3389 -0.9329 -0.5987 +56117TIP3 H279959 10.317 8.005 11.168 -0.4715 -1.4858 -1.9666 +56118TIP3 OH279960 8.305 5.114 15.651 0.1646 -0.2973 0.3650 +56118TIP3 H179961 8.365 5.163 15.707 2.1729 0.3444 -2.1613 +56118TIP3 H279962 8.231 5.173 15.639 0.5668 0.3199 0.8369 +56119TIP3 OH279963 4.088 1.701 10.047 -0.1464 0.2809 -0.0074 +56119TIP3 H179964 4.057 1.659 10.127 0.4406 -0.0937 0.0268 +56119TIP3 H279965 4.171 1.741 10.070 0.3478 -0.3873 -0.5904 +56120TIP3 OH279966 9.301 11.306 14.250 0.3581 0.2257 -0.1504 +56120TIP3 H179967 9.221 11.318 14.199 -0.4954 -1.1339 0.8157 +56120TIP3 H279968 9.342 11.393 14.251 -0.5940 0.7211 -1.4718 +56121TIP3 OH279969 4.497 7.095 14.190 0.5372 0.0311 -0.2918 +56121TIP3 H179970 4.554 7.097 14.113 -0.2112 -1.2234 -0.9138 +56121TIP3 H279971 4.550 7.134 14.260 1.5106 0.4887 -1.2615 +56122TIP3 OH279972 9.457 4.232 12.840 -0.2637 -0.1217 -0.1954 +56122TIP3 H179973 9.501 4.298 12.787 -0.7047 0.2769 -0.0752 +56122TIP3 H279974 9.492 4.149 12.809 -1.5247 -0.0201 -2.1235 +56123TIP3 OH279975 1.364 1.505 11.603 -0.1044 0.2437 -0.2739 +56123TIP3 H179976 1.382 1.478 11.513 1.9535 0.7854 -0.0635 +56123TIP3 H279977 1.431 1.461 11.655 -0.9396 0.3593 0.9361 +56124TIP3 OH279978 5.569 8.319 9.769 0.1628 0.0516 -0.4039 +56124TIP3 H179979 5.579 8.414 9.775 1.3491 -0.1472 1.7370 +56124TIP3 H279980 5.554 8.291 9.859 0.0804 -1.8373 -0.9706 +56125TIP3 OH279981 1.262 6.942 9.429 -0.1266 -0.6089 0.3487 +56125TIP3 H179982 1.330 6.892 9.384 1.0535 0.5800 0.7376 +56125TIP3 H279983 1.275 6.924 9.522 -2.5470 -3.0470 0.3566 +56126TIP3 OH279984 1.219 4.587 8.526 -0.6044 0.1255 -0.0733 +56126TIP3 H179985 1.148 4.592 8.462 -2.1100 -0.2704 1.4902 +56126TIP3 H279986 1.205 4.662 8.584 -1.5320 -1.5160 1.9507 +56127TIP3 OH279987 1.095 10.929 8.407 0.0509 -0.1642 0.4275 +56127TIP3 H179988 1.125 11.005 8.358 1.0721 0.7146 2.3051 +56127TIP3 H279989 1.000 10.930 8.396 0.0675 1.2514 0.2001 +56128TIP3 OH279990 5.582 6.821 12.769 0.0491 -0.0660 -0.0378 +56128TIP3 H179991 5.525 6.788 12.838 -1.5157 -2.4321 -2.2633 +56128TIP3 H279992 5.523 6.866 12.708 1.2950 1.4968 -0.1554 +56129TIP3 OH279993 0.575 0.595 14.328 -0.0289 0.1211 0.4952 +56129TIP3 H179994 0.522 0.515 14.326 -0.7977 0.6287 -1.5947 +56129TIP3 H279995 0.520 0.662 14.287 1.0065 1.4803 1.2447 +56130TIP3 OH279996 2.085 6.499 8.520 -0.2386 0.6132 -0.1222 +56130TIP3 H179997 2.169 6.541 8.540 0.2325 -0.2576 -0.2137 +56130TIP3 H279998 2.078 6.504 8.425 -0.2558 0.6246 -0.1199 +56131TIP3 OH279999 0.945 4.296 8.963 0.2841 0.5044 0.1316 +56131TIP3 H180000 0.967 4.262 9.050 -0.3974 -0.5907 -0.1063 +56131TIP3 H280001 0.960 4.223 8.904 -0.0539 0.9867 -0.5657 +56132TIP3 OH280002 8.122 11.276 11.168 -0.2276 -0.6640 0.5866 +56132TIP3 H180003 8.122 11.353 11.225 0.2739 -0.1266 -0.1151 +56132TIP3 H280004 8.176 11.212 11.215 -2.7360 -1.5786 2.4042 +56133TIP3 OH280005 6.593 11.526 10.533 0.1517 -0.0699 -0.1821 +56133TIP3 H180006 6.537 11.474 10.475 0.0551 -0.5553 0.3415 +56133TIP3 H280007 6.531 11.580 10.583 -0.1472 -2.4856 2.3114 +56134TIP3 OH280008 11.559 3.972 10.261 -0.0457 -0.3544 0.2901 +56134TIP3 H180009 11.605 3.995 10.341 0.4098 -0.0538 -0.0549 +56134TIP3 H280010 11.607 4.017 10.191 -1.5218 0.9378 0.0380 +56135TIP3 OH280011 9.265 9.041 8.236 0.5402 0.0446 0.0380 +56135TIP3 H180012 9.330 9.019 8.302 1.2042 1.5217 -0.0894 +56135TIP3 H280013 9.201 9.096 8.282 1.2039 1.3931 -0.5891 +56136TIP3 OH280014 8.721 6.229 10.266 -0.3626 -0.2194 0.4298 +56136TIP3 H180015 8.772 6.149 10.255 0.0105 -0.4544 3.2163 +56136TIP3 H280016 8.651 6.222 10.200 -0.0910 -2.6161 0.3151 +56137TIP3 OH280017 6.748 7.204 1.042 -0.2460 0.3285 0.3097 +56137TIP3 H180018 6.811 7.263 1.082 0.0279 -0.0090 0.3832 +56137TIP3 H280019 6.665 7.224 1.086 0.4167 -1.4213 2.5984 +56138TIP3 OH280020 1.770 5.514 11.354 0.3813 -0.0849 0.1064 +56138TIP3 H180021 1.751 5.482 11.265 -2.9579 -0.8144 0.9608 +56138TIP3 H280022 1.855 5.474 11.375 -0.2458 -2.6126 -1.5789 +56139TIP3 OH280023 6.353 3.997 9.266 -0.4825 0.0792 -0.3515 +56139TIP3 H180024 6.286 4.063 9.247 0.3311 0.8049 -0.7782 +56139TIP3 H280025 6.429 4.025 9.214 0.3246 -0.4232 0.5289 +56140TIP3 OH280026 5.240 6.716 15.357 -0.4500 -0.3678 -0.1747 +56140TIP3 H180027 5.165 6.658 15.372 -0.3366 -0.3988 0.2940 +56140TIP3 H280028 5.290 6.674 15.287 -0.3739 -0.8326 0.1535 +56141TIP3 OH280029 0.624 3.873 13.262 0.2253 0.1146 0.1267 +56141TIP3 H180030 0.571 3.854 13.339 1.8338 -1.3876 0.9414 +56141TIP3 H280031 0.666 3.790 13.240 3.0462 1.4121 0.1890 +56142TIP3 OH280032 9.612 2.994 12.008 0.7364 0.3047 -0.3705 +56142TIP3 H180033 9.619 2.976 12.102 0.8116 0.0355 -0.4261 +56142TIP3 H280034 9.700 3.020 11.982 0.9156 -0.4363 -0.5308 +56143TIP3 OH280035 10.832 0.607 12.648 -0.5689 -0.4185 -0.0699 +56143TIP3 H180036 10.901 0.674 12.657 0.9383 -2.1054 2.0877 +56143TIP3 H280037 10.762 0.637 12.706 -0.7382 0.2096 -0.5838 +56144TIP3 OH280038 3.547 10.852 8.501 -0.1530 0.3680 -1.2605 +56144TIP3 H180039 3.591 10.779 8.546 1.4785 1.5132 -0.9410 +56144TIP3 H280040 3.461 10.856 8.543 0.7609 0.4073 0.7228 +56145TIP3 OH280041 3.751 2.075 14.373 0.1719 -1.1385 -0.0463 +56145TIP3 H180042 3.728 2.093 14.282 1.4419 -0.7902 -0.3231 +56145TIP3 H280043 3.716 2.149 14.422 0.6628 -0.6376 -0.4432 +56146TIP3 OH280044 6.147 6.433 2.718 0.2719 0.0314 -0.2895 +56146TIP3 H180045 6.215 6.384 2.671 1.0304 0.0036 0.8062 +56146TIP3 H280046 6.100 6.366 2.768 0.3594 0.2348 0.0640 +56147TIP3 OH280047 1.611 10.234 12.739 -0.5625 -0.4051 0.0349 +56147TIP3 H180048 1.649 10.158 12.785 0.5505 0.9098 1.3793 +56147TIP3 H280049 1.661 10.240 12.658 -1.2626 -1.6135 -0.5229 +56148TIP3 OH280050 4.344 7.670 15.895 0.1548 0.2101 -0.3260 +56148TIP3 H180051 4.261 7.624 15.884 -2.2941 4.1465 0.0094 +56148TIP3 H280052 4.367 7.657 15.987 -0.5727 -0.1691 -0.1876 +56149TIP3 OH280053 7.476 4.734 7.491 0.0114 -0.2552 0.0231 +56149TIP3 H180054 7.531 4.678 7.437 -0.5616 0.5635 -1.4918 +56149TIP3 H280055 7.401 4.680 7.514 -0.3242 -0.2845 -1.0562 +56150TIP3 OH280056 0.216 9.100 0.394 0.0209 -0.1796 0.4806 +56150TIP3 H180057 0.302 9.071 0.362 0.3184 -0.6182 1.6090 +56150TIP3 H280058 0.209 9.060 0.481 0.3591 2.8958 2.0616 +56151TIP3 OH280059 1.694 5.034 10.290 0.0537 -0.1416 0.4171 +56151TIP3 H180060 1.684 4.940 10.306 -2.3841 -0.4163 -1.9826 +56151TIP3 H280061 1.645 5.076 10.361 -1.6710 -0.8829 -0.2737 +56152TIP3 OH280062 2.185 6.669 22.428 0.1036 0.6336 0.3206 +56152TIP3 H180063 2.273 6.637 22.447 0.2944 1.1345 0.3039 +56152TIP3 H280064 2.127 6.607 22.473 0.4784 0.5701 0.7292 +56153TIP3 OH280065 10.432 10.631 14.718 -0.2337 0.0670 -0.1519 +56153TIP3 H180066 10.463 10.541 14.715 -0.4743 -0.0832 1.2226 +56153TIP3 H280067 10.344 10.627 14.680 0.0571 -0.1205 -0.8263 +56154TIP3 OH280068 9.020 7.707 13.858 0.0629 0.5051 -0.2379 +56154TIP3 H180069 9.087 7.708 13.927 -2.4134 0.1854 2.3303 +56154TIP3 H280070 9.000 7.799 13.842 0.9954 0.6002 -0.9779 +56155TIP3 OH280071 0.692 10.363 13.369 0.1219 -0.0718 0.0662 +56155TIP3 H180072 0.776 10.317 13.379 1.3466 2.2315 1.0683 +56155TIP3 H280073 0.695 10.400 13.281 0.2219 0.1030 0.1427 +56156TIP3 OH280074 9.075 7.446 10.792 -0.2492 -0.2181 -0.1079 +56156TIP3 H180075 9.020 7.380 10.751 -1.3513 -0.9814 2.3572 +56156TIP3 H280076 9.053 7.528 10.747 -1.7573 -0.8963 -0.6737 +56157TIP3 OH280077 4.686 4.412 14.133 -0.1453 0.0768 0.2260 +56157TIP3 H180078 4.698 4.507 14.143 -0.5824 0.0031 1.6833 +56157TIP3 H280079 4.660 4.382 14.220 1.8269 -1.6776 0.2968 +56158TIP3 OH280080 9.501 2.341 10.963 -0.2885 0.4011 0.1676 +56158TIP3 H180081 9.535 2.260 10.926 -3.0697 -0.7059 -0.2559 +56158TIP3 H280082 9.476 2.318 11.053 -1.9415 0.4430 -0.2357 +56159TIP3 OH280083 6.586 5.084 0.985 0.5078 -0.6584 -0.4890 +56159TIP3 H180084 6.610 5.174 1.006 0.8247 -0.3282 -2.1324 +56159TIP3 H280085 6.492 5.088 0.968 -0.4797 -1.4954 3.5112 +56160TIP3 OH280086 2.235 8.257 13.773 -0.0455 0.2043 -0.1942 +56160TIP3 H180087 2.323 8.265 13.735 0.3167 -1.2532 0.2646 +56160TIP3 H280088 2.240 8.308 13.854 0.5463 -0.2643 0.0785 +56161TIP3 OH280089 5.266 3.049 14.267 -0.6222 0.5037 0.1588 +56161TIP3 H180090 5.259 3.116 14.199 -1.4406 1.0954 0.8078 +56161TIP3 H280091 5.307 2.975 14.223 -0.4536 1.1364 -0.7856 +56162TIP3 OH280092 3.099 6.043 8.237 -0.4232 0.5494 -0.5185 +56162TIP3 H180093 3.135 5.989 8.167 1.2635 3.1597 -1.8229 +56162TIP3 H280094 3.026 6.089 8.196 -0.9512 0.3508 0.1713 +56163TIP3 OH280095 6.211 6.830 15.991 0.1730 -0.2808 -0.2548 +56163TIP3 H180096 6.177 6.741 15.980 -0.2196 0.0478 -2.0494 +56163TIP3 H280097 6.163 6.882 15.926 1.5052 0.9334 -0.3145 +56164TIP3 OH280098 0.899 2.079 8.501 0.2051 -0.3790 -0.8727 +56164TIP3 H180099 0.977 2.086 8.446 0.7149 -1.9584 -0.4045 +56164TIP3 H280100 0.841 2.148 8.469 1.5866 0.5057 -1.5617 +56165TIP3 OH280101 2.066 8.181 11.076 0.3442 0.1729 0.4184 +56165TIP3 H180102 2.074 8.275 11.096 0.2614 0.1153 0.7258 +56165TIP3 H280103 2.103 8.137 11.153 -0.9834 -0.0647 0.9461 +56166TIP3 OH280104 1.935 5.572 19.738 0.3581 0.2579 0.5543 +56166TIP3 H180105 1.974 5.565 19.651 -1.1331 1.9397 -0.3152 +56166TIP3 H280106 1.965 5.657 19.771 3.2493 -1.5254 2.9892 +56167TIP3 OH280107 4.991 4.176 4.915 0.4018 -0.0098 0.0547 +56167TIP3 H180108 4.945 4.093 4.929 0.1155 -0.0984 -1.2620 +56167TIP3 H280109 5.073 4.167 4.963 -1.0781 0.3101 2.8164 +56168TIP3 OH280110 2.597 1.909 9.166 -0.5889 0.3405 0.0218 +56168TIP3 H180111 2.534 1.840 9.143 1.0712 -0.5372 -2.2333 +56168TIP3 H280112 2.621 1.948 9.083 3.8035 -1.1675 0.3477 +56169TIP3 OH280113 1.316 6.624 8.234 -0.1570 -0.0568 -0.1000 +56169TIP3 H180114 1.327 6.535 8.200 -0.1608 -1.7582 3.7580 +56169TIP3 H280115 1.224 6.644 8.221 -0.7338 -1.7208 1.0591 +56170TIP3 OH280116 9.082 9.646 15.349 0.0467 -0.4881 0.5284 +56170TIP3 H180117 8.989 9.662 15.365 0.0503 0.6708 -0.5035 +56170TIP3 H280118 9.099 9.562 15.392 -1.6626 -1.1370 0.0232 +56171TIP3 OH280119 2.086 10.468 13.185 -0.0353 -0.2872 0.1328 +56171TIP3 H180120 2.134 10.548 13.204 -0.5511 0.1489 -0.3414 +56171TIP3 H280121 2.123 10.436 13.103 -1.4870 0.8531 -1.0407 +56172TIP3 OH280122 7.211 5.087 10.648 0.0483 0.3652 0.3123 +56172TIP3 H180123 7.170 5.149 10.708 1.3697 1.4717 0.1170 +56172TIP3 H280124 7.194 5.122 10.561 2.8830 1.9112 0.2680 +56173TIP3 OH280125 2.136 4.068 9.472 0.2504 -0.1291 0.2169 +56173TIP3 H180126 2.128 4.106 9.384 -1.3247 -0.0080 0.3674 +56173TIP3 H280127 2.107 3.978 9.462 -1.2133 0.2421 0.8145 +56174TIP3 OH280128 3.406 5.618 2.622 -0.2106 -0.1404 0.5283 +56174TIP3 H180129 3.312 5.611 2.606 -0.5903 1.3147 1.7728 +56174TIP3 H280130 3.437 5.528 2.625 -1.1787 -0.6178 -1.8331 +56175TIP3 OH280131 9.806 5.633 12.420 0.0601 0.2989 0.0854 +56175TIP3 H180132 9.783 5.654 12.329 -1.2507 0.1860 0.3779 +56175TIP3 H280133 9.725 5.643 12.469 0.5384 -0.5452 1.0964 +56176TIP3 OH280134 9.030 6.374 23.189 0.6544 0.0327 -0.5376 +56176TIP3 H180135 8.976 6.419 23.124 -1.0101 0.2629 0.9321 +56176TIP3 H280136 9.096 6.438 23.215 -1.4812 1.6531 1.2990 +56177TIP3 OH280137 3.854 3.170 11.732 0.6015 0.2900 -0.7548 +56177TIP3 H180138 3.842 3.168 11.637 -1.0772 2.5549 -0.6597 +56177TIP3 H280139 3.854 3.263 11.754 1.2939 -0.1906 1.4454 +56178TIP3 OH280140 6.069 10.798 16.115 0.5193 -0.0769 -0.6837 +56178TIP3 H180141 6.041 10.772 16.028 2.8238 -1.1426 -1.1815 +56178TIP3 H280142 5.996 10.773 16.172 -0.4546 -0.6345 -2.1197 +56179TIP3 OH280143 2.697 6.497 10.662 -0.0525 -0.3525 -0.1109 +56179TIP3 H180144 2.788 6.465 10.662 0.0221 -0.2445 -1.7429 +56179TIP3 H280145 2.644 6.420 10.680 0.2595 -0.9687 -1.6231 +56180TIP3 OH280146 1.827 -0.016 15.657 0.0391 -0.2735 -0.6402 +56180TIP3 H180147 1.768 0.059 15.647 -0.6753 -0.3421 2.1691 +56180TIP3 H280148 1.913 0.023 15.674 0.4674 -0.1787 -2.7062 +56181TIP3 OH280149 0.813 7.528 10.984 0.0304 0.0658 0.0114 +56181TIP3 H180150 0.852 7.457 11.035 0.4763 -0.0816 -0.5338 +56181TIP3 H280151 0.765 7.485 10.914 3.2391 0.2897 -2.5326 +56182TIP3 OH280152 11.064 7.945 22.177 0.7478 0.1899 0.1633 +56182TIP3 H180153 10.987 7.994 22.207 1.5952 2.1510 -0.6720 +56182TIP3 H280154 11.063 7.865 22.229 -0.0107 1.6684 2.5774 +56183TIP3 OH280155 6.683 6.400 12.901 -0.0153 -0.3952 0.3608 +56183TIP3 H180156 6.748 6.332 12.887 -1.4989 -1.4506 -1.8913 +56183TIP3 H280157 6.646 6.417 12.815 -1.6142 1.3175 1.3057 +56184TIP3 OH280158 9.878 4.313 9.371 0.1165 0.6817 -0.0801 +56184TIP3 H180159 9.844 4.310 9.460 2.6723 0.0502 0.9516 +56184TIP3 H280160 9.826 4.381 9.328 -2.2906 -0.1198 1.3515 +56185TIP3 OH280161 7.117 10.756 9.058 0.2049 0.4492 -0.1087 +56185TIP3 H180162 7.035 10.797 9.086 -0.3608 -1.3415 1.0649 +56185TIP3 H280163 7.128 10.784 8.967 -1.0864 1.6744 0.0720 +56186TIP3 OH280164 8.868 7.603 15.453 0.4472 -0.8623 0.1075 +56186TIP3 H180165 8.780 7.578 15.427 0.5498 -2.1320 0.8904 +56186TIP3 H280166 8.922 7.527 15.431 1.2562 -0.3025 0.1178 +56187TIP3 OH280167 11.067 1.642 10.044 -0.4653 -0.3401 -0.0964 +56187TIP3 H180168 10.988 1.687 10.073 0.2743 1.4902 -0.8230 +56187TIP3 H280169 11.034 1.566 9.994 -1.7212 -1.1968 1.9018 +56188TIP3 OH280170 9.663 9.009 11.264 -0.0878 -0.0132 -0.4489 +56188TIP3 H180171 9.570 9.030 11.252 0.7894 3.2251 -3.1718 +56188TIP3 H280172 9.669 8.915 11.244 -2.9074 -0.7754 1.5883 +56189TIP3 OH280173 0.532 0.639 13.527 0.4152 0.3810 0.0857 +56189TIP3 H180174 0.567 0.727 13.515 -0.1912 0.9622 2.1690 +56189TIP3 H280175 0.609 0.585 13.548 0.7169 0.4979 -0.6803 +56190TIP3 OH280176 3.845 10.720 23.535 0.2658 0.5548 0.2191 +56190TIP3 H180177 3.769 10.762 23.575 -0.0901 0.9658 -0.8490 +56190TIP3 H280178 3.902 10.792 23.510 -0.3852 0.4576 -1.7028 +56191TIP3 OH280179 9.275 8.401 13.185 0.0155 -0.1195 -0.0284 +56191TIP3 H180180 9.331 8.374 13.257 -2.1284 -2.3982 0.9359 +56191TIP3 H280181 9.324 8.378 13.106 0.9266 -0.9501 0.7609 +56192TIP3 OH280182 10.974 6.486 10.588 -0.1326 0.4050 0.0570 +56192TIP3 H180183 10.948 6.394 10.593 -0.3264 0.4861 0.6710 +56192TIP3 H280184 10.891 6.534 10.598 0.1904 0.6666 1.7246 +56193TIP3 OH280185 9.732 7.744 14.216 -0.1745 -0.3151 -0.5636 +56193TIP3 H180186 9.761 7.701 14.297 0.0090 -0.9453 -0.9567 +56193TIP3 H280187 9.725 7.836 14.239 0.2281 -0.4388 0.0780 +56194TIP3 OH280188 9.833 2.920 1.698 -0.0456 -0.2498 -0.8326 +56194TIP3 H180189 9.793 2.893 1.781 -0.7298 1.7333 -0.4730 +56194TIP3 H280190 9.766 2.972 1.655 0.1584 -1.5557 -2.8641 +56195TIP3 OH280191 2.372 3.896 8.434 -0.7249 -0.1088 0.7451 +56195TIP3 H180192 2.448 3.852 8.471 -0.3478 0.0560 0.1916 +56195TIP3 H280193 2.408 3.976 8.395 -1.2360 0.1475 0.7958 +56196TIP3 OH280194 6.739 10.277 14.170 -0.8418 -0.3876 0.0975 +56196TIP3 H180195 6.708 10.347 14.113 1.6376 -0.9520 -2.1450 +56196TIP3 H280196 6.801 10.320 14.229 1.2199 -0.6529 -1.7380 +56197TIP3 OH280197 8.438 6.536 14.703 0.0272 -0.0517 -0.0895 +56197TIP3 H180198 8.352 6.540 14.660 -0.2912 -1.4258 0.3471 +56197TIP3 H280199 8.486 6.471 14.652 0.5482 0.1817 0.1074 +56198TIP3 OH280200 6.995 9.252 23.467 -0.5834 0.0368 -0.6831 +56198TIP3 H180201 7.060 9.293 23.525 -0.3845 1.7037 -2.0040 +56198TIP3 H280202 6.997 9.306 23.388 -1.4633 -1.6625 -1.9128 +56199TIP3 OH280203 6.818 5.715 8.314 -0.1713 0.1202 -0.4841 +56199TIP3 H180204 6.871 5.670 8.381 -3.3870 -1.5533 1.1511 +56199TIP3 H280205 6.882 5.768 8.266 2.6924 -0.2532 2.4916 +56200TIP3 OH280206 4.678 1.030 13.469 0.3247 0.6049 -0.3636 +56200TIP3 H180207 4.758 1.068 13.505 -0.3310 1.7204 -0.0092 +56200TIP3 H280208 4.684 0.937 13.489 1.4818 0.6922 -0.2537 +56201TIP3 OH280209 2.442 0.979 14.385 0.0622 0.0103 -0.2566 +56201TIP3 H180210 2.473 1.068 14.369 -1.8433 1.3444 2.6986 +56201TIP3 H280211 2.521 0.926 14.391 1.3139 1.7818 -0.5983 +56202TIP3 OH280212 2.639 6.187 10.740 0.6405 -0.3915 0.0311 +56202TIP3 H180213 2.626 6.135 10.661 -0.1192 -0.4320 0.1735 +56202TIP3 H280214 2.729 6.168 10.767 0.2967 -1.8136 0.2206 +56203TIP3 OH280215 8.566 0.607 21.195 -0.2704 0.2505 -0.5728 +56203TIP3 H180216 8.592 0.538 21.134 -2.4608 -1.3911 0.2237 +56203TIP3 H280217 8.644 0.622 21.249 0.5998 -0.7662 -1.5172 +56204TIP3 OH280218 11.377 3.356 8.376 0.1671 0.5754 -0.6170 +56204TIP3 H180219 11.466 3.328 8.397 -0.3388 -1.5927 -1.1440 +56204TIP3 H280220 11.389 3.434 8.322 1.9245 -1.2211 -3.0551 +56205TIP3 OH280221 0.749 7.991 7.679 0.4620 -0.5174 -0.0749 +56205TIP3 H180222 0.699 7.911 7.693 -0.7604 0.3862 0.8693 +56205TIP3 H280223 0.693 8.044 7.622 0.1298 0.6602 1.3016 +56206TIP3 OH280224 0.573 6.058 12.695 0.1642 0.1500 -0.0049 +56206TIP3 H180225 0.645 6.094 12.747 0.2237 0.3448 -0.2225 +56206TIP3 H280226 0.494 6.093 12.736 0.2320 0.8275 -0.4352 +56207TIP3 OH280227 6.878 11.594 14.365 -0.3430 0.3087 0.1266 +56207TIP3 H180228 6.909 11.662 14.305 0.8786 0.3833 0.8108 +56207TIP3 H280229 6.841 11.643 14.439 -1.3782 0.2149 -0.3104 +56208TIP3 OH280230 7.463 7.619 21.340 -0.2410 -0.4339 -0.7309 +56208TIP3 H180231 7.449 7.612 21.246 -0.5726 0.1988 -0.7302 +56208TIP3 H280232 7.558 7.629 21.350 -0.4239 2.6418 -1.2264 +56209TIP3 OH280233 11.629 6.061 14.922 -0.4802 -0.2356 0.1812 +56209TIP3 H180234 11.715 6.075 14.963 0.8749 0.7067 -2.7349 +56209TIP3 H280235 11.586 6.146 14.925 0.1659 0.1794 -1.3767 +56210TIP3 OH280236 4.622 0.398 21.940 -0.1631 -0.1256 -0.1234 +56210TIP3 H180237 4.609 0.371 21.849 0.7462 1.1804 -0.6514 +56210TIP3 H280238 4.712 0.430 21.944 -0.4132 0.4908 1.0705 +56211TIP3 OH280239 4.538 1.237 14.376 -0.0878 -0.4651 0.4493 +56211TIP3 H180240 4.517 1.244 14.283 -1.0470 0.0395 0.6936 +56211TIP3 H280241 4.621 1.188 14.378 -0.8674 -1.9080 -0.5907 +56212TIP3 OH280242 7.914 2.071 9.772 0.3742 0.7960 -0.4659 +56212TIP3 H180243 7.999 2.074 9.728 -0.2837 -0.3965 -1.9271 +56212TIP3 H280244 7.855 2.115 9.711 -0.6080 -1.0910 -0.9449 +56213TIP3 OH280245 4.133 1.087 8.400 0.5114 -0.2443 -0.2924 +56213TIP3 H180246 4.179 1.025 8.344 -1.1016 -2.3386 0.5572 +56213TIP3 H280247 4.047 1.097 8.359 0.4549 0.8166 0.0451 +56214TIP3 OH280248 9.807 6.153 20.880 0.4876 -0.1425 -0.3614 +56214TIP3 H180249 9.890 6.130 20.922 -0.1917 -0.2726 0.9662 +56214TIP3 H280250 9.812 6.248 20.868 0.7646 -0.1246 -0.1141 +56215TIP3 OH280251 1.257 5.485 20.485 -0.1501 -0.2542 -0.1980 +56215TIP3 H180252 1.183 5.508 20.429 -0.5684 -0.7197 0.1540 +56215TIP3 H280253 1.293 5.570 20.512 -0.4127 -0.0230 -0.5513 +56216TIP3 OH280254 2.045 3.144 12.524 0.8738 -0.0408 0.1339 +56216TIP3 H180255 2.056 3.210 12.592 -2.1093 0.3269 0.4332 +56216TIP3 H280256 2.055 3.060 12.569 2.4893 0.1782 0.2153 +56217TIP3 OH280257 10.969 7.321 14.112 0.2117 0.0102 -0.2212 +56217TIP3 H180258 10.941 7.248 14.058 -0.9563 1.4776 -1.6870 +56217TIP3 H280259 11.056 7.343 14.079 -0.2955 0.5888 -1.2000 +56218TIP3 OH280260 11.453 9.301 4.274 -0.0880 0.4596 0.2306 +56218TIP3 H180261 11.506 9.371 4.235 0.9229 -0.2559 0.2909 +56218TIP3 H280262 11.470 9.308 4.368 -0.9210 0.8805 0.3571 +56219TIP3 OH280263 6.135 0.596 10.936 -0.2115 -0.0800 -0.0839 +56219TIP3 H180264 6.192 0.520 10.928 -0.3973 -0.2192 -0.0782 +56219TIP3 H280265 6.195 0.671 10.939 -0.0366 -0.2171 -0.2033 +56220TIP3 OH280266 0.720 1.585 10.945 -0.1876 -0.3938 0.3270 +56220TIP3 H180267 0.638 1.631 10.928 -0.2220 -0.3278 0.6714 +56220TIP3 H280268 0.736 1.534 10.865 0.6790 1.4521 -0.7518 +56221TIP3 OH280269 5.426 11.474 11.325 0.0518 -0.2307 0.2056 +56221TIP3 H180270 5.389 11.508 11.406 0.0957 0.1445 0.0685 +56221TIP3 H280271 5.520 11.472 11.340 0.3076 2.1007 -0.6564 +56222TIP3 OH280272 2.278 5.671 12.530 -0.3677 0.5903 -0.1200 +56222TIP3 H180273 2.209 5.677 12.464 -1.4081 1.1673 0.9875 +56222TIP3 H280274 2.234 5.638 12.608 1.0901 -1.2952 -0.0387 +56223TIP3 OH280275 1.023 0.070 20.185 0.0904 0.2255 0.2192 +56223TIP3 H180276 0.942 0.079 20.236 -1.3050 3.8170 -2.2061 +56223TIP3 H280277 1.051 -0.020 20.199 -3.1874 -0.5741 2.8138 +56224TIP3 OH280278 3.613 9.123 14.087 -0.3881 0.4512 -0.4662 +56224TIP3 H180279 3.553 9.131 14.161 -2.9737 0.0137 -2.3704 +56224TIP3 H280280 3.634 9.213 14.063 -1.0619 0.6381 -0.3655 +56225TIP3 OH280281 4.322 11.507 13.529 -0.1294 0.0786 -0.0305 +56225TIP3 H180282 4.333 11.415 13.508 0.9302 -0.2133 1.6097 +56225TIP3 H280283 4.250 11.509 13.592 0.8242 0.1370 1.1122 +56226TIP3 OH280284 5.774 4.025 1.709 0.2190 0.3768 0.3926 +56226TIP3 H180285 5.820 4.088 1.763 1.8665 -0.5046 0.0843 +56226TIP3 H280286 5.688 4.063 1.695 0.7161 1.9050 1.3132 +56227TIP3 OH280287 9.615 1.855 0.298 -0.3315 0.1531 0.0904 +56227TIP3 H180288 9.670 1.920 0.255 -0.0414 0.0109 0.2436 +56227TIP3 H280289 9.591 1.793 0.229 -0.5071 0.3556 -0.0293 +56228TIP3 OH280290 1.354 1.215 8.906 0.4772 -0.1710 -0.3402 +56228TIP3 H180291 1.340 1.121 8.912 0.9911 -0.5072 -3.0663 +56228TIP3 H280292 1.267 1.253 8.911 0.2502 -0.7745 0.5770 +56229TIP3 OH280293 9.072 8.272 10.893 -0.0009 -0.1215 -0.1982 +56229TIP3 H180294 9.000 8.327 10.862 0.0208 0.3333 0.5308 +56229TIP3 H280295 9.057 8.186 10.853 -0.7498 0.0699 -0.3275 +56230TIP3 OH280296 9.229 1.121 13.543 0.3221 -0.1305 0.0379 +56230TIP3 H180297 9.193 1.056 13.604 -1.2606 0.4712 -0.2008 +56230TIP3 H280298 9.323 1.119 13.559 0.3073 -2.3139 0.1960 +56231TIP3 OH280299 4.632 6.895 15.144 0.3806 -0.0992 0.2546 +56231TIP3 H180300 4.727 6.884 15.137 0.3121 -0.8064 0.2896 +56231TIP3 H280301 4.599 6.805 15.151 -0.1822 0.1873 1.5544 +56232TIP3 OH280302 5.100 10.239 10.561 0.0287 0.0066 -0.4625 +56232TIP3 H180303 5.172 10.200 10.511 -0.0285 -0.9899 0.2015 +56232TIP3 H280304 5.140 10.314 10.605 0.8191 -0.8381 0.3166 +56233TIP3 OH280305 3.397 10.576 3.543 -0.2029 0.2317 0.0696 +56233TIP3 H180306 3.313 10.612 3.513 -1.0280 -0.7657 1.0965 +56233TIP3 H280307 3.454 10.582 3.466 -0.6062 2.6763 -0.1072 +56234TIP3 OH280308 11.441 3.145 7.656 -0.1143 0.3392 0.2523 +56234TIP3 H180309 11.350 3.173 7.662 0.2870 1.8595 -0.4643 +56234TIP3 H280310 11.491 3.214 7.699 0.7459 -0.3151 0.3444 +56235TIP3 OH280311 3.853 4.717 3.239 0.2290 0.3590 -0.1042 +56235TIP3 H180312 3.879 4.667 3.161 0.6324 -0.5873 0.6193 +56235TIP3 H280313 3.876 4.808 3.218 -0.9953 0.3567 -1.6537 +56236TIP3 OH280314 9.785 2.510 9.936 0.0498 -0.1232 -0.2434 +56236TIP3 H180315 9.785 2.466 9.851 -2.2733 -0.8724 0.0815 +56236TIP3 H280316 9.836 2.452 9.993 -0.5703 -0.9375 -0.5101 +56237TIP3 OH280317 7.049 6.449 22.007 0.1905 -0.1019 -0.2413 +56237TIP3 H180318 7.061 6.354 22.011 1.9489 0.0283 -1.6776 +56237TIP3 H280319 6.954 6.460 21.997 0.0860 -1.7602 -1.4642 +56238TIP3 OH280320 7.400 4.548 7.150 -0.4085 -0.2291 0.3402 +56238TIP3 H180321 7.358 4.546 7.064 0.2349 1.4403 -0.0414 +56238TIP3 H280322 7.338 4.595 7.206 -0.1361 0.0799 0.3845 +56239TIP3 OH280323 10.081 11.450 8.296 0.6220 0.1562 0.6700 +56239TIP3 H180324 10.015 11.435 8.229 -1.0433 -1.4158 2.5008 +56239TIP3 H280325 10.159 11.407 8.263 -0.7984 -2.6298 0.6027 +56240TIP3 OH280326 6.400 8.850 14.729 0.5051 -0.1007 -0.0562 +56240TIP3 H180327 6.449 8.920 14.772 1.4307 -0.3921 -0.6029 +56240TIP3 H280328 6.391 8.880 14.638 -0.1069 -0.1808 -0.0281 +56241TIP3 OH280329 9.286 1.304 2.519 0.2752 -0.4668 -0.1838 +56241TIP3 H180330 9.337 1.253 2.583 -1.4216 -1.0669 0.7455 +56241TIP3 H280331 9.201 1.316 2.560 -0.2764 0.7220 -1.5991 +56242TIP3 OH280332 8.202 0.480 10.992 -0.1381 0.1761 0.3549 +56242TIP3 H180333 8.116 0.443 10.974 0.4119 -0.4150 -1.1810 +56242TIP3 H280334 8.235 0.430 11.067 -0.7109 -0.2950 0.2923 +56243TIP3 OH280335 5.999 9.237 1.983 -0.4356 0.5657 0.3954 +56243TIP3 H180336 6.003 9.176 2.057 1.3496 1.4757 1.1079 +56243TIP3 H280337 5.963 9.317 2.021 0.5520 1.0574 0.3333 +56244TIP3 OH280338 3.605 0.315 22.556 0.9967 0.9109 -0.2397 +56244TIP3 H180339 3.646 0.325 22.642 0.8488 -2.8817 0.4318 +56244TIP3 H280340 3.511 0.327 22.573 0.9667 0.1669 0.1725 +56245TIP3 OH280341 2.625 8.472 3.305 0.1494 0.1535 -0.1886 +56245TIP3 H180342 2.698 8.414 3.287 0.0893 0.4404 -1.4590 +56245TIP3 H280343 2.554 8.440 3.249 -0.2920 0.6467 0.0698 +56246TIP3 OH280344 0.582 2.017 14.465 -0.1822 0.2158 0.1767 +56246TIP3 H180345 0.555 1.931 14.498 0.9723 -0.1649 0.1991 +56246TIP3 H280346 0.504 2.071 14.470 -1.1953 -1.0987 -0.7177 +56247TIP3 OH280347 11.509 10.208 10.951 -0.7820 0.3231 0.3451 +56247TIP3 H180348 11.481 10.136 10.895 -2.1151 0.3338 0.9714 +56247TIP3 H280349 11.555 10.166 11.024 0.5864 0.2843 -0.5007 +56248TIP3 OH280350 8.771 9.822 8.765 -0.1723 -0.2326 -0.2805 +56248TIP3 H180351 8.809 9.739 8.737 -0.6495 -0.1278 -1.2653 +56248TIP3 H280352 8.677 9.805 8.770 -0.4578 0.6397 -1.9982 +56249TIP3 OH280353 9.389 10.278 14.311 0.5297 -0.2211 -0.5287 +56249TIP3 H180354 9.423 10.281 14.400 0.7146 0.2897 -0.6122 +56249TIP3 H280355 9.393 10.185 14.287 1.5675 -0.2169 -0.4173 +56250TIP3 OH280356 10.945 5.409 7.625 0.3951 -0.2368 0.0489 +56250TIP3 H180357 10.983 5.321 7.623 2.6760 0.6523 1.1417 +56250TIP3 H280358 11.006 5.463 7.575 -1.1333 0.7241 -0.8736 +56251TIP3 OH280359 11.551 6.058 14.117 -0.0413 -0.7550 -0.2120 +56251TIP3 H180360 11.641 6.025 14.121 0.0172 -0.5011 1.9986 +56251TIP3 H280361 11.515 6.038 14.203 -1.9110 -0.2672 -0.8402 +56252TIP3 OH280362 3.523 6.654 11.580 -1.0286 0.0178 0.3106 +56252TIP3 H180363 3.612 6.653 11.613 -0.3301 1.3968 -1.3572 +56252TIP3 H280364 3.472 6.605 11.645 0.7252 0.1242 1.8405 +56253TIP3 OH280365 11.456 9.562 14.276 0.0056 0.0843 -0.4221 +56253TIP3 H180366 11.393 9.625 14.240 -0.4466 0.9689 1.7514 +56253TIP3 H280367 11.541 9.600 14.258 -0.1789 0.2434 -0.9852 +56254TIP3 OH280368 5.656 11.342 12.090 0.1658 -0.2779 0.2548 +56254TIP3 H180369 5.670 11.410 12.156 0.1107 0.2720 -0.2993 +56254TIP3 H280370 5.607 11.274 12.137 0.6381 -0.1564 0.9397 +56255TIP3 OH280371 1.802 10.120 8.133 0.1470 -0.4830 -0.6297 +56255TIP3 H180372 1.726 10.064 8.116 -0.4928 0.2892 -0.3711 +56255TIP3 H280373 1.794 10.143 8.226 0.7537 -0.4835 -0.5762 +56256TIP3 OH280374 11.213 4.167 13.395 -0.0403 -0.3017 -0.9494 +56256TIP3 H180375 11.238 4.198 13.482 -3.0408 -1.2181 0.3577 +56256TIP3 H280376 11.265 4.088 13.383 1.9848 0.9601 -0.9929 +56257TIP3 OH280377 11.602 9.689 14.758 -0.1754 0.3653 0.2474 +56257TIP3 H180378 11.690 9.665 14.788 -0.4253 -0.1175 0.5972 +56257TIP3 H280379 11.566 9.609 14.722 -0.5486 0.5165 0.2798 +56258TIP3 OH280380 9.336 2.169 16.355 -0.0097 0.0673 0.3961 +56258TIP3 H180381 9.331 2.104 16.425 0.2670 0.6279 0.9465 +56258TIP3 H280382 9.341 2.117 16.275 2.9999 -0.6967 0.9388 +56259TIP3 OH280383 1.379 11.369 21.593 -0.3640 -0.2875 0.1019 +56259TIP3 H180384 1.400 11.451 21.639 -1.8005 0.6355 -0.7878 +56259TIP3 H280385 1.361 11.397 21.503 -0.5576 -1.6402 -0.2944 +56260TIP3 OH280386 4.736 11.457 21.109 -0.2283 0.2323 -0.0207 +56260TIP3 H180387 4.789 11.383 21.141 -1.4311 -0.6783 -0.0629 +56260TIP3 H280388 4.698 11.425 21.027 -2.1164 0.2479 0.8143 +56261TIP3 OH280389 3.623 3.917 13.901 -0.2445 0.4437 -0.0081 +56261TIP3 H180390 3.552 3.856 13.919 0.6215 0.2497 3.4818 +56261TIP3 H280391 3.586 3.978 13.837 -2.2981 -1.6366 -0.9729 +56262TIP3 OH280392 3.130 6.042 11.515 -0.5643 -0.3399 -0.2654 +56262TIP3 H180393 3.083 6.088 11.585 1.6437 -1.7318 2.3250 +56262TIP3 H280394 3.181 6.111 11.472 -0.4833 0.3239 0.8294 +56263TIP3 OH280395 9.164 5.030 7.701 -0.0176 0.6460 -0.1632 +56263TIP3 H180396 9.139 4.938 7.708 0.4520 0.6369 2.5034 +56263TIP3 H280397 9.087 5.073 7.664 -1.2712 -0.4812 1.0145 +56264TIP3 OH280398 10.651 11.459 9.926 -0.1270 0.5162 0.6369 +56264TIP3 H180399 10.655 11.524 9.997 0.6461 1.3133 -0.1052 +56264TIP3 H280400 10.564 11.471 9.888 0.3932 1.9126 -0.1895 +56265TIP3 OH280401 9.208 3.104 9.527 -0.1578 0.1327 0.8176 +56265TIP3 H180402 9.292 3.103 9.480 -0.9817 0.7042 -0.7557 +56265TIP3 H280403 9.175 3.015 9.520 -1.1080 0.6017 -1.3549 +56266TIP3 OH280404 11.000 4.717 13.202 -0.3485 0.1138 -0.0206 +56266TIP3 H180405 11.025 4.727 13.110 -0.0608 -0.5249 -0.0215 +56266TIP3 H280406 11.013 4.623 13.220 0.0656 0.3195 0.8051 +56267TIP3 OH280407 11.554 2.600 8.978 0.1793 0.9418 -0.1879 +56267TIP3 H180408 11.602 2.669 8.934 -1.2361 2.2983 0.3130 +56267TIP3 H280409 11.560 2.621 9.071 -2.5885 2.0593 -0.1732 +56268TIP3 OH280410 11.411 4.746 11.343 0.1083 0.0645 0.4760 +56268TIP3 H180411 11.342 4.708 11.397 0.5997 1.5740 2.2648 +56268TIP3 H280412 11.367 4.816 11.294 0.1144 0.2486 0.7271 +56269TIP3 OH280413 0.831 9.192 10.923 0.2260 -0.2212 -0.6426 +56269TIP3 H180414 0.821 9.098 10.938 -3.0293 0.4191 2.4719 +56269TIP3 H280415 0.906 9.199 10.864 -0.0331 -4.7866 -1.8796 +56270TIP3 OH280416 9.447 8.699 23.359 0.1132 0.2037 0.5218 +56270TIP3 H180417 9.371 8.730 23.407 0.0361 1.1847 -0.2008 +56270TIP3 H280418 9.499 8.778 23.344 -0.1785 0.0442 -1.5524 +56271TIP3 OH280419 4.876 6.779 1.175 -0.0536 -0.6816 0.1650 +56271TIP3 H180420 4.947 6.717 1.156 0.4238 -0.2454 0.5032 +56271TIP3 H280421 4.904 6.823 1.255 -0.0575 0.4663 -0.4425 +56272TIP3 OH280422 1.543 8.303 8.139 -0.4410 0.7298 0.0671 +56272TIP3 H180423 1.517 8.374 8.081 0.8518 1.1210 -0.0837 +56272TIP3 H280424 1.503 8.225 8.102 -0.1075 1.0627 -1.0285 +56273TIP3 OH280425 2.049 10.431 10.247 0.1717 -0.3449 0.0206 +56273TIP3 H180426 2.096 10.454 10.168 -1.0252 1.0041 -0.3533 +56273TIP3 H280427 2.057 10.509 10.303 -0.5275 -0.5738 0.4556 +56274TIP3 OH280428 0.019 0.896 13.206 0.0756 -0.0718 -0.3458 +56274TIP3 H180429 0.105 0.911 13.246 -0.3678 -1.0506 1.0158 +56274TIP3 H280430 -0.043 0.898 13.278 -0.9305 -0.5179 -1.1674 +56275TIP3 OH280431 8.871 10.526 16.348 0.3440 0.0984 -0.5939 +56275TIP3 H180432 8.872 10.616 16.381 0.7369 -0.1286 0.0368 +56275TIP3 H280433 8.956 10.515 16.306 1.3759 -0.7590 1.5597 +56276TIP3 OH280434 5.004 7.965 0.622 0.2324 -0.6081 0.4408 +56276TIP3 H180435 4.948 7.991 0.549 0.6500 -2.3938 -0.5854 +56276TIP3 H280436 4.990 8.032 0.689 -2.0997 -0.2819 -0.2926 +56277TIP3 OH280437 3.454 -0.016 12.738 -0.4637 0.2862 -0.3222 +56277TIP3 H180438 3.539 0.006 12.701 -0.9818 -0.6587 -2.1833 +56277TIP3 H280439 3.392 0.034 12.686 -1.0425 2.0218 1.8659 +56278TIP3 OH280440 10.190 2.911 8.745 -0.1380 -0.0681 -0.3088 +56278TIP3 H180441 10.119 2.891 8.806 0.1604 -0.3502 -0.0510 +56278TIP3 H280442 10.252 2.839 8.756 1.5204 1.5098 1.4959 +56279TIP3 OH280443 0.073 0.259 10.098 -0.3955 -0.5034 0.1537 +56279TIP3 H180444 0.002 0.272 10.035 -0.2614 -0.2074 0.0590 +56279TIP3 H280445 0.119 0.343 10.098 -0.2115 -0.6050 0.4193 +56280TIP3 OH280446 1.086 7.194 14.408 0.0874 0.7723 -0.4156 +56280TIP3 H180447 1.075 7.214 14.501 0.5770 1.3231 -0.4722 +56280TIP3 H280448 1.012 7.236 14.366 -0.1451 0.5073 -0.2778 +56281TIP3 OH280449 3.793 4.933 14.779 0.2944 -0.5777 -0.4460 +56281TIP3 H180450 3.829 4.874 14.845 -1.8589 -1.1571 0.2977 +56281TIP3 H280451 3.870 4.973 14.737 1.7572 -0.7529 1.8937 +56282TIP3 OH280452 5.488 7.107 13.069 0.3005 -0.3717 0.2036 +56282TIP3 H180453 5.583 7.098 13.077 0.5714 0.9765 -1.0937 +56282TIP3 H280454 5.461 7.142 13.154 1.2453 1.1167 -0.0741 +56283TIP3 OH280455 6.568 6.891 12.885 -0.3270 -0.0930 -0.5563 +56283TIP3 H180456 6.548 6.984 12.873 2.1967 0.4178 -1.3805 +56283TIP3 H280457 6.537 6.872 12.974 -0.7473 1.5618 -0.3087 +56284TIP3 OH280458 0.887 0.077 12.830 -0.2200 0.3066 0.1291 +56284TIP3 H180459 0.865 0.128 12.751 -1.6072 -1.5002 -0.7445 +56284TIP3 H280460 0.963 0.026 12.804 -0.7621 -0.3929 -0.1195 +56285TIP3 OH280461 8.901 3.293 11.296 -0.3039 0.2910 0.4195 +56285TIP3 H180462 8.913 3.387 11.294 0.1362 0.3113 2.1174 +56285TIP3 H280463 8.806 3.281 11.284 -0.6075 1.0781 1.7440 +56286TIP3 OH280464 3.537 0.298 0.610 0.2328 0.0402 -0.3937 +56286TIP3 H180465 3.564 0.282 0.700 1.2968 2.5072 -0.1997 +56286TIP3 H280466 3.447 0.264 0.605 -0.2474 0.8239 1.9014 +56287TIP3 OH280467 9.217 2.878 9.308 0.1749 -0.6428 -0.3324 +56287TIP3 H180468 9.243 2.855 9.219 -0.2000 -2.8361 0.0762 +56287TIP3 H280469 9.126 2.906 9.300 0.5458 0.4990 -0.7958 +56288TIP3 OH280470 0.895 0.468 10.089 -0.0332 -0.3185 -0.1096 +56288TIP3 H180471 0.893 0.439 9.998 -0.6151 0.1401 -0.2475 +56288TIP3 H280472 0.987 0.460 10.115 0.2701 0.2728 -0.9771 +56289TIP3 OH280473 6.200 2.872 12.920 0.1982 0.0025 -0.2339 +56289TIP3 H180474 6.285 2.831 12.904 0.2540 -0.2574 0.6809 +56289TIP3 H280475 6.175 2.841 13.007 -0.2355 1.1110 0.0414 +56290TIP3 OH280476 7.591 0.109 10.457 -0.4206 -0.0058 -0.0382 +56290TIP3 H180477 7.633 0.049 10.518 -1.0043 -0.0235 0.3560 +56290TIP3 H280478 7.505 0.071 10.441 -0.4407 0.2370 -0.5226 +56291TIP3 OH280479 11.494 7.939 13.512 -0.1022 0.2718 0.0532 +56291TIP3 H180480 11.517 7.944 13.604 -3.6456 0.6107 1.0537 +56291TIP3 H280481 11.503 8.029 13.480 -2.3670 0.9557 1.1366 +56292TIP3 OH280482 11.072 6.667 11.233 0.3404 -0.0801 -0.5549 +56292TIP3 H180483 11.156 6.665 11.187 0.5250 1.4603 -0.3340 +56292TIP3 H280484 11.067 6.754 11.271 -0.7909 -0.5889 0.5441 +56293TIP3 OH280485 3.655 0.986 9.264 -0.5484 -0.0144 -0.1976 +56293TIP3 H180486 3.732 1.014 9.315 -1.0515 -1.4761 1.4609 +56293TIP3 H280487 3.690 0.922 9.202 -0.1211 0.9082 -0.9461 +56294TIP3 OH280488 2.102 10.733 13.774 -0.4629 -0.0718 0.5069 +56294TIP3 H180489 2.184 10.718 13.727 -1.1341 -1.2113 -0.3211 +56294TIP3 H280490 2.123 10.712 13.865 1.1346 3.1585 1.0317 +56295TIP3 OH280491 6.914 9.587 12.598 -0.0737 -0.0847 -0.3786 +56295TIP3 H180492 6.831 9.552 12.631 -1.7084 3.9852 0.3796 +56295TIP3 H280493 6.903 9.589 12.503 -0.2463 -0.8420 -0.3814 +56296TIP3 OH280494 3.904 2.341 13.689 0.1759 -0.2590 0.4812 +56296TIP3 H180495 3.896 2.308 13.778 -0.2642 -4.1950 -0.8167 +56296TIP3 H280496 3.918 2.263 13.635 -1.1150 1.7346 -3.1260 +56297TIP3 OH280497 9.380 2.773 13.448 0.4451 0.1034 -0.1332 +56297TIP3 H180498 9.429 2.704 13.403 0.0047 -0.7158 0.5880 +56297TIP3 H280499 9.372 2.843 13.384 -2.4766 -2.0397 -2.3968 +56298TIP3 OH280500 5.037 6.455 15.088 -0.1273 -0.0993 0.0447 +56298TIP3 H180501 5.089 6.414 15.019 1.8196 0.2071 1.2365 +56298TIP3 H280502 5.077 6.541 15.099 -2.3297 1.0678 -0.4637 +56299TIP3 OH280503 11.105 4.311 11.884 0.7691 -1.0637 0.6847 +56299TIP3 H180504 11.060 4.227 11.873 1.3047 -1.3073 0.3541 +56299TIP3 H280505 11.102 4.328 11.979 1.1322 -1.7150 0.8156 +56300TIP3 OH280506 7.074 11.511 8.563 -0.2303 0.0616 -0.0192 +56300TIP3 H180507 6.988 11.478 8.538 -0.3657 1.2695 -1.2740 +56300TIP3 H280508 7.131 11.491 8.488 0.2106 0.6389 0.1528 +56301TIP3 OH280509 10.055 6.999 10.064 -0.0522 0.2732 0.1403 +56301TIP3 H180510 10.133 6.948 10.042 -0.1155 0.8018 -1.4313 +56301TIP3 H280511 10.088 7.078 10.106 0.2688 0.4903 -0.5093 +56302TIP3 OH280512 7.497 1.704 14.799 0.5995 -0.1436 -0.0693 +56302TIP3 H180513 7.526 1.621 14.761 -0.7898 0.0996 -1.7923 +56302TIP3 H280514 7.415 1.683 14.844 -0.9609 0.5825 -2.3765 +56303TIP3 OH280515 4.885 0.882 12.047 0.1603 0.0500 0.3872 +56303TIP3 H180516 4.893 0.835 12.130 1.1771 1.6109 1.2094 +56303TIP3 H280517 4.967 0.931 12.038 -1.0996 2.2361 -0.0405 +56304TIP3 OH280518 4.001 9.078 11.801 0.1422 -0.4606 -0.0150 +56304TIP3 H180519 3.957 9.017 11.742 0.8243 -1.6083 0.6189 +56304TIP3 H280520 4.075 9.028 11.836 0.5181 0.6222 0.7908 +56305TIP3 OH280521 5.248 9.286 16.471 -0.2884 -0.0282 -0.7956 +56305TIP3 H180522 5.203 9.368 16.489 0.4090 0.0647 0.6418 +56305TIP3 H280523 5.186 9.218 16.499 -0.5531 0.0164 -1.2585 +56306TIP3 OH280524 5.774 7.234 11.766 -0.7249 0.0324 -0.3897 +56306TIP3 H180525 5.840 7.168 11.745 -0.8224 -0.7751 1.5948 +56306TIP3 H280526 5.823 7.315 11.779 -0.4150 -0.0081 -1.2942 +56307TIP3 OH280527 6.027 9.702 20.980 -0.0840 0.3096 0.3894 +56307TIP3 H180528 6.115 9.681 20.949 0.8308 2.3640 1.3469 +56307TIP3 H280529 6.041 9.734 21.070 -1.6714 1.5012 0.2523 +56308TIP3 OH280530 10.020 6.396 12.472 -0.0534 0.4284 -0.1428 +56308TIP3 H180531 9.978 6.454 12.410 -2.8654 -3.5236 -2.3938 +56308TIP3 H280532 9.958 6.387 12.544 1.0773 1.3182 0.9991 +56309TIP3 OH280533 8.510 2.148 13.553 0.3810 0.0765 0.2583 +56309TIP3 H180534 8.553 2.110 13.476 -0.3095 0.9974 -0.6050 +56309TIP3 H280535 8.444 2.083 13.577 1.1698 -0.6116 0.6155 +56310TIP3 OH280536 6.555 9.795 9.183 -0.5235 -0.0213 -0.3727 +56310TIP3 H180537 6.580 9.871 9.131 -0.0750 -0.2453 -0.4884 +56310TIP3 H280538 6.516 9.734 9.120 -2.5969 0.8264 -0.0174 +56311TIP3 OH280539 1.771 8.105 9.351 -0.4615 -0.3092 -0.3462 +56311TIP3 H180540 1.752 8.017 9.383 1.3465 -0.6720 -0.1347 +56311TIP3 H280541 1.803 8.152 9.429 -0.8662 0.3523 -0.5767 +56312TIP3 OH280542 11.690 7.045 21.447 0.0385 0.3167 -0.4718 +56312TIP3 H180543 11.600 7.057 21.477 0.3512 0.2676 0.5411 +56312TIP3 H280544 11.695 7.091 21.364 -1.0296 -0.0186 -0.7252 +56313TIP3 OH280545 11.252 2.685 14.311 -0.2158 0.8850 -0.4439 +56313TIP3 H180546 11.277 2.640 14.230 -0.9839 0.0700 -0.2480 +56313TIP3 H280547 11.262 2.778 14.290 -0.5008 0.6976 -1.5188 +56314TIP3 OH280548 3.265 0.826 19.195 -0.0495 -0.3213 -0.0861 +56314TIP3 H180549 3.278 0.766 19.268 1.7101 0.8673 0.6233 +56314TIP3 H280550 3.330 0.800 19.130 -1.1472 -0.9323 -0.9734 +56315TIP3 OH280551 4.768 9.019 12.095 -0.3669 0.2150 -0.5207 +56315TIP3 H180552 4.692 8.961 12.095 1.2791 -2.2374 2.1014 +56315TIP3 H280553 4.779 9.043 12.187 0.3060 3.0205 -1.2601 +56316TIP3 OH280554 9.731 8.135 8.395 -0.3465 0.2159 0.4096 +56316TIP3 H180555 9.770 8.210 8.440 -1.0689 1.6378 -1.2026 +56316TIP3 H280556 9.801 8.102 8.339 -0.0347 -0.3359 1.1038 +56317TIP3 OH280557 7.681 3.136 13.593 -0.7365 -0.1094 -0.1065 +56317TIP3 H180558 7.712 3.048 13.575 0.3474 0.1755 0.2929 +56317TIP3 H280559 7.618 3.154 13.523 2.0396 0.3289 -2.6935 +56318TIP3 OH280560 10.497 11.152 21.831 0.2575 -0.3400 -0.4114 +56318TIP3 H180561 10.565 11.192 21.885 1.1607 0.1902 -1.8810 +56318TIP3 H280562 10.501 11.059 21.853 0.8668 -0.1954 0.1382 +56319TIP3 OH280563 11.168 7.962 13.078 -0.5949 -0.0207 0.0317 +56319TIP3 H180564 11.157 8.002 12.992 -0.7362 0.5340 0.2982 +56319TIP3 H280565 11.256 7.988 13.106 -0.6166 -0.0512 0.1306 +56320TIP3 OH280566 10.364 7.557 12.395 -0.0861 -0.1291 -0.7072 +56320TIP3 H180567 10.283 7.520 12.429 0.4481 -0.2038 0.5444 +56320TIP3 H280568 10.424 7.482 12.392 0.7653 0.4269 1.0821 +56321TIP3 OH280569 0.266 4.488 7.467 0.4136 -0.0640 0.1417 +56321TIP3 H180570 0.200 4.542 7.511 0.4096 -0.1922 0.2947 +56321TIP3 H280571 0.216 4.416 7.427 0.4868 -0.3148 0.4926 +56322TIP3 OH280572 5.527 0.347 11.442 0.0108 0.4002 0.4400 +56322TIP3 H180573 5.526 0.253 11.461 -1.1864 0.4239 0.5627 +56322TIP3 H280574 5.534 0.389 11.528 1.9530 0.4300 0.3050 +56323TIP3 OH280575 7.850 8.030 10.165 -0.0185 -0.3157 0.1829 +56323TIP3 H180576 7.902 7.981 10.229 1.1299 -1.7843 -1.7643 +56323TIP3 H280577 7.897 8.112 10.154 1.9348 -1.5576 -1.4331 +56324TIP3 OH280578 8.904 8.311 8.096 0.2816 0.0317 0.5185 +56324TIP3 H180579 8.949 8.297 8.013 0.3073 0.0797 0.5241 +56324TIP3 H280580 8.849 8.233 8.107 0.2415 0.0486 0.4334 +56325TIP3 OH280581 7.137 9.334 10.723 -0.3257 -0.0882 0.0155 +56325TIP3 H180582 7.074 9.290 10.666 -1.4774 2.2860 -0.7043 +56325TIP3 H280583 7.179 9.264 10.772 -1.3240 -2.0045 -1.7186 +56326TIP3 OH280584 3.179 8.949 12.691 0.5775 -0.3125 0.0953 +56326TIP3 H180585 3.201 8.856 12.687 1.3666 -0.1161 -3.5669 +56326TIP3 H280586 3.263 8.994 12.695 0.2125 0.3246 1.4314 +56327TIP3 OH280587 2.052 2.867 13.098 0.7041 -0.4168 0.2032 +56327TIP3 H180588 1.963 2.901 13.088 0.8766 0.6706 1.8721 +56327TIP3 H280589 2.044 2.798 13.164 1.2704 0.6462 1.4263 +56328TIP3 OH280590 8.252 0.716 12.719 0.2966 -0.6917 0.1593 +56328TIP3 H180591 8.185 0.724 12.651 0.8640 -1.7091 -0.5614 +56328TIP3 H280592 8.326 0.769 12.687 -0.5116 1.3341 1.4773 +56329TIP3 OH280593 6.700 1.360 14.374 0.1755 0.3907 -0.6480 +56329TIP3 H180594 6.671 1.450 14.364 2.6626 1.3408 0.0784 +56329TIP3 H280595 6.648 1.326 14.447 0.6358 1.9309 0.4405 +56330TIP3 OH280596 4.471 7.538 10.202 -0.0888 -0.0368 0.2577 +56330TIP3 H180597 4.539 7.599 10.233 -0.5063 0.9731 -0.7158 +56330TIP3 H280598 4.413 7.593 10.149 -1.2405 -1.0389 0.4482 +56331TIP3 OH280599 2.678 1.721 8.032 0.0649 0.0390 0.0141 +56331TIP3 H180600 2.661 1.636 7.991 -0.7854 0.5457 -0.6925 +56331TIP3 H280601 2.736 1.766 7.971 0.3335 0.0643 0.2829 +56332TIP3 OH280602 2.639 6.044 14.273 0.1794 0.3100 -0.3747 +56332TIP3 H180603 2.584 6.102 14.221 0.3161 0.0744 -0.7859 +56332TIP3 H280604 2.580 5.974 14.301 0.6906 -1.1266 -2.6259 +56333TIP3 OH280605 6.202 4.769 9.028 0.0336 0.1928 0.3255 +56333TIP3 H180606 6.273 4.831 9.009 -0.8422 1.4544 0.9725 +56333TIP3 H280607 6.202 4.709 8.954 2.2072 -0.2893 0.6405 +56334TIP3 OH280608 7.307 11.543 15.098 0.3743 0.6378 0.0670 +56334TIP3 H180609 7.301 11.479 15.027 1.7749 1.2176 -0.6014 +56334TIP3 H280610 7.351 11.619 15.059 -0.8934 1.8798 0.9465 +56335TIP3 OH280611 7.993 0.458 11.284 -0.3607 -0.3011 0.2562 +56335TIP3 H180612 7.998 0.532 11.223 -0.8226 -0.6139 -0.1690 +56335TIP3 H280613 7.905 0.462 11.320 -0.5111 -0.8682 -0.0511 +56336TIP3 OH280614 7.843 4.628 10.907 -0.4314 0.1103 0.6095 +56336TIP3 H180615 7.832 4.652 10.999 -1.2281 -0.6665 0.7216 +56336TIP3 H280616 7.884 4.541 10.910 -3.2650 -1.3407 0.3096 +56337TIP3 OH280617 1.493 6.791 9.435 -0.0152 0.6860 -0.2233 +56337TIP3 H180618 1.495 6.698 9.411 2.3234 -0.0101 2.2684 +56337TIP3 H280619 1.578 6.825 9.407 -0.4747 1.8645 -0.2308 +56338TIP3 OH280620 8.621 2.026 12.323 0.5536 0.1841 -0.2194 +56338TIP3 H180621 8.566 2.103 12.314 -0.8247 -0.7992 -0.5162 +56338TIP3 H280622 8.601 1.991 12.410 0.9502 -0.0075 -0.2011 +56339TIP3 OH280623 1.825 2.433 9.703 0.5496 -0.1218 0.5297 +56339TIP3 H180624 1.863 2.458 9.788 0.6181 -0.7626 0.6967 +56339TIP3 H280625 1.848 2.505 9.644 0.7722 0.1818 0.9792 +56340TIP3 OH280626 10.518 4.516 12.159 0.1194 0.1235 0.1071 +56340TIP3 H180627 10.478 4.509 12.246 0.6102 -0.6440 0.2784 +56340TIP3 H280628 10.612 4.504 12.174 0.1826 -0.2939 -0.5577 +56341TIP3 OH280629 4.228 5.201 9.135 0.4144 -0.0907 0.3632 +56341TIP3 H180630 4.203 5.200 9.043 1.7128 0.2639 -0.0204 +56341TIP3 H280631 4.299 5.138 9.141 -0.0158 -0.4978 1.2371 +56342TIP3 OH280632 11.122 1.757 9.169 -0.5011 0.0821 -0.0371 +56342TIP3 H180633 11.131 1.714 9.255 0.5472 0.9501 0.3147 +56342TIP3 H280634 11.124 1.851 9.189 0.4667 0.3068 -1.0528 +56343TIP3 OH280635 3.070 3.002 10.648 -0.2806 0.6617 -0.0976 +56343TIP3 H180636 3.037 2.975 10.734 -1.4770 0.3933 -0.6171 +56343TIP3 H280637 3.115 2.924 10.614 1.1411 1.0909 0.6962 +56344TIP3 OH280638 3.290 6.275 8.228 0.9806 0.2005 0.1013 +56344TIP3 H180639 3.334 6.274 8.143 0.7955 0.2881 0.0030 +56344TIP3 H280640 3.248 6.189 8.236 -0.1489 0.6678 -0.5081 +56345TIP3 OH280641 11.330 7.216 15.235 1.0170 -0.1553 -0.2019 +56345TIP3 H180642 11.279 7.273 15.178 0.1988 -0.6547 0.0108 +56345TIP3 H280643 11.305 7.243 15.324 -0.6685 -1.9031 -0.0761 +56346TIP3 OH280644 0.911 9.953 14.212 0.8988 -0.1666 0.2816 +56346TIP3 H180645 0.841 9.903 14.168 0.3315 1.9266 -1.3933 +56346TIP3 H280646 0.866 9.999 14.283 0.6062 0.7625 -0.4679 +56347TIP3 OH280647 0.647 11.632 8.275 -0.2378 0.2532 -0.3325 +56347TIP3 H180648 0.558 11.603 8.296 0.5924 -0.4019 2.6972 +56347TIP3 H280649 0.680 11.565 8.216 -1.8125 0.7223 -1.8623 +56348TIP3 OH280650 5.619 11.444 18.184 -0.5056 -0.4026 0.3554 +56348TIP3 H180651 5.660 11.364 18.216 -0.5627 -0.8870 -0.7283 +56348TIP3 H280652 5.531 11.418 18.159 -0.8855 0.2422 1.0064 +56349TIP3 OH280653 6.000 11.712 13.920 0.8060 -0.1225 0.7802 +56349TIP3 H180654 6.004 11.690 14.013 -0.7583 -1.4324 0.5843 +56349TIP3 H280655 5.914 11.682 13.892 1.2720 0.1855 -1.1228 +56350TIP3 OH280656 3.398 2.948 8.935 -0.4561 0.3044 0.1883 +56350TIP3 H180657 3.420 2.858 8.959 0.7952 0.7994 1.0157 +56350TIP3 H280658 3.313 2.965 8.976 -1.1197 -0.7556 -0.7029 +56351TIP3 OH280659 10.524 0.576 2.528 0.6206 0.5178 0.2264 +56351TIP3 H180660 10.454 0.549 2.468 1.6777 0.7447 -1.1774 +56351TIP3 H280661 10.546 0.496 2.576 2.8648 -1.0527 -3.0037 +56352TIP3 OH280662 8.850 7.700 11.367 -0.4917 0.1683 -0.1467 +56352TIP3 H180663 8.857 7.660 11.280 2.3169 0.9798 -0.3876 +56352TIP3 H280664 8.773 7.757 11.361 0.4061 1.2608 -2.6107 +56353TIP3 OH280665 8.880 11.639 9.559 -0.0398 -0.0251 -0.0760 +56353TIP3 H180666 8.846 11.631 9.648 0.4168 1.5017 0.2527 +56353TIP3 H280667 8.929 11.721 9.558 0.1949 -0.1391 -1.6636 +56354TIP3 OH280668 11.571 11.309 8.029 -0.0562 0.4250 -1.0115 +56354TIP3 H180669 11.495 11.253 8.016 0.6122 -1.3176 1.5874 +56354TIP3 H280670 11.635 11.278 7.965 -0.2632 -0.7368 -0.6844 +56355TIP3 OH280671 8.926 5.599 12.768 0.1653 0.1716 -0.3489 +56355TIP3 H180672 8.904 5.677 12.818 -1.9202 0.0517 -1.0180 +56355TIP3 H280673 8.895 5.617 12.679 -1.4347 -1.8171 -0.2653 +56356TIP3 OH280674 1.098 2.990 10.647 -0.1252 0.1800 0.0416 +56356TIP3 H180675 1.190 3.015 10.647 0.1355 -0.6712 1.6440 +56356TIP3 H280676 1.057 3.049 10.584 1.1801 1.8337 0.6858 +56357TIP3 OH280677 10.376 9.487 15.735 0.3697 0.1154 -0.1037 +56357TIP3 H180678 10.385 9.407 15.786 -0.6717 0.3742 0.5223 +56357TIP3 H280679 10.284 9.490 15.710 0.3082 1.2706 0.1796 +56358TIP3 OH280680 9.925 4.635 11.323 -0.1121 -0.1834 0.1007 +56358TIP3 H180681 9.918 4.599 11.234 -0.2236 2.9522 -1.2897 +56358TIP3 H280682 10.019 4.654 11.333 -0.3766 1.4502 -0.2660 +56359TIP3 OH280683 7.791 7.583 9.159 -0.6172 0.8084 0.8877 +56359TIP3 H180684 7.700 7.572 9.186 -0.2868 -0.5204 1.5119 +56359TIP3 H280685 7.841 7.522 9.214 0.2764 -0.9453 -1.6692 +56360TIP3 OH280686 6.260 7.342 1.170 0.5357 0.2847 0.5031 +56360TIP3 H180687 6.239 7.436 1.172 -0.1646 0.1421 0.1667 +56360TIP3 H280688 6.211 7.305 1.244 -1.1057 -0.1717 -0.7323 +56361TIP3 OH280689 4.519 8.512 12.255 0.6523 0.3896 -0.7085 +56361TIP3 H180690 4.459 8.543 12.187 -0.3659 -2.7120 -1.3979 +56361TIP3 H280691 4.594 8.479 12.206 1.0076 0.3312 -0.1323 +56362TIP3 OH280692 10.651 9.884 11.502 0.1158 -0.2035 -0.1654 +56362TIP3 H180693 10.644 9.803 11.552 0.8060 0.5313 1.1965 +56362TIP3 H280694 10.718 9.935 11.549 1.6034 0.1121 -2.4703 +56363TIP3 OH280695 3.524 8.780 9.396 0.3148 0.3440 -0.1929 +56363TIP3 H180696 3.536 8.825 9.480 -1.5564 0.7481 -0.0962 +56363TIP3 H280697 3.429 8.781 9.383 0.3076 -2.4972 -0.8027 +56364TIP3 OH280698 5.090 6.672 1.812 0.4338 -0.2508 0.1407 +56364TIP3 H180699 5.009 6.711 1.779 -1.2611 -2.3587 1.5759 +56364TIP3 H280700 5.142 6.747 1.842 -1.4914 1.0925 0.3047 +56365TIP3 OH280701 6.265 0.532 12.030 -0.4062 -0.2899 -0.7109 +56365TIP3 H180702 6.271 0.439 12.053 0.4455 0.2035 1.2379 +56365TIP3 H280703 6.189 0.563 12.079 1.7093 0.8898 2.0309 +56366TIP3 OH280704 10.494 0.886 0.450 -0.0079 0.4354 -0.0373 +56366TIP3 H180705 10.414 0.938 0.448 0.5267 1.2709 0.1522 +56366TIP3 H280706 10.524 0.891 0.541 1.5600 2.1630 -0.5772 +56367TIP3 OH280707 11.065 1.343 10.000 -0.0051 0.1614 0.1248 +56367TIP3 H180708 10.982 1.302 10.025 -0.0883 0.0665 -0.2937 +56367TIP3 H280709 11.072 1.326 9.906 0.8660 -0.5046 0.2972 +56368TIP3 OH280710 11.188 3.389 13.161 0.1556 -0.2773 0.4445 +56368TIP3 H180711 11.197 3.480 13.188 1.1736 -0.4588 0.7705 +56368TIP3 H280712 11.095 3.370 13.168 -0.0170 0.6457 0.6853 +56369TIP3 OH280713 0.383 7.147 14.418 0.2592 0.0783 -0.1971 +56369TIP3 H180714 0.399 7.054 14.402 0.3530 -0.2646 1.7046 +56369TIP3 H280715 0.289 7.158 14.406 0.3441 -0.1096 -1.0809 +56370TIP3 OH280716 9.519 9.346 10.877 -0.0605 -0.0875 0.0548 +56370TIP3 H180717 9.510 9.256 10.845 -1.2806 -0.4546 1.3222 +56370TIP3 H280718 9.570 9.338 10.957 0.9162 0.5230 -0.4931 +56371TIP3 OH280719 10.461 4.012 14.330 0.7027 0.1742 0.1885 +56371TIP3 H180720 10.508 4.038 14.409 1.0088 0.2346 -0.0133 +56371TIP3 H280721 10.441 3.920 14.342 -0.0919 0.4068 0.7626 +56372TIP3 OH280722 7.950 2.404 13.970 0.0426 -0.0506 -0.2763 +56372TIP3 H180723 7.995 2.489 13.975 1.2078 -0.6142 -0.8096 +56372TIP3 H280724 7.890 2.404 14.044 0.1017 1.1970 -0.2061 +56373TIP3 OH280725 2.855 4.670 22.803 0.4129 0.3087 0.1768 +56373TIP3 H180726 2.781 4.613 22.784 0.2890 0.6385 -0.3507 +56373TIP3 H280727 2.816 4.757 22.812 0.7107 0.4458 0.1296 +56374TIP3 OH280728 0.023 11.085 10.613 0.0589 -0.3043 0.2102 +56374TIP3 H180729 0.033 11.074 10.707 -0.5723 2.4422 0.6773 +56374TIP3 H280730 0.043 11.177 10.597 -0.5581 -0.5179 -2.2476 +56375TIP3 OH280731 7.865 1.708 11.686 -0.2174 0.0516 -0.4761 +56375TIP3 H180732 7.859 1.708 11.590 -0.2766 0.2335 -0.4731 +56375TIP3 H280733 7.955 1.735 11.704 -0.2254 0.0804 -0.4790 +56376TIP3 OH280734 6.186 9.258 8.669 0.0526 -0.6430 0.4042 +56376TIP3 H180735 6.261 9.296 8.716 0.7233 -0.5395 -0.7102 +56376TIP3 H280736 6.193 9.164 8.685 0.8529 -0.7128 -0.2560 +56377TIP3 OH280737 8.134 6.775 12.711 0.0085 -0.5104 -0.0059 +56377TIP3 H180738 8.085 6.735 12.639 -0.6326 0.4757 -0.1406 +56377TIP3 H280739 8.071 6.782 12.783 0.4388 -0.8204 0.4032 +56378TIP3 OH280740 3.572 6.123 11.695 -0.6925 0.1277 0.2328 +56378TIP3 H180741 3.495 6.124 11.752 -0.9118 1.8598 -0.0384 +56378TIP3 H280742 3.645 6.104 11.753 -1.4350 -3.8221 0.2029 +56379TIP3 OH280743 7.880 0.694 11.133 0.2539 0.3825 0.1225 +56379TIP3 H180744 7.884 0.779 11.176 -0.7896 0.2217 0.5465 +56379TIP3 H280745 7.876 0.715 11.039 -0.0788 0.8014 0.2291 +56380TIP3 OH280746 9.152 1.817 23.078 0.4176 0.3604 0.5779 +56380TIP3 H180747 9.145 1.878 23.004 0.8602 -1.0175 -0.6369 +56380TIP3 H280748 9.203 1.744 23.044 3.8310 1.2259 3.2818 +56381TIP3 OH280749 2.477 3.867 19.423 0.3037 0.3189 0.0133 +56381TIP3 H180750 2.405 3.895 19.366 -2.8208 -3.2416 1.7615 +56381TIP3 H280751 2.529 3.808 19.368 0.5966 1.1102 -0.5928 +56382TIP3 OH280752 2.995 9.844 9.114 -0.3949 0.2375 -0.4026 +56382TIP3 H180753 2.921 9.899 9.092 -0.5259 0.6599 0.9801 +56382TIP3 H280754 2.979 9.817 9.205 0.5198 -0.6854 -0.4871 +56383TIP3 OH280755 5.564 0.710 11.459 0.3635 0.2749 -0.0285 +56383TIP3 H180756 5.510 0.747 11.389 -0.0246 -1.1927 -0.5556 +56383TIP3 H280757 5.520 0.628 11.482 0.2337 0.9029 2.2678 +56384TIP3 OH280758 5.691 11.337 11.625 -0.4457 0.0428 0.0241 +56384TIP3 H180759 5.763 11.283 11.658 1.9700 1.6255 -2.3110 +56384TIP3 H280760 5.696 11.417 11.677 1.1613 1.1465 -1.7265 +56385TIP3 OH280761 0.526 5.858 12.523 0.0291 0.0656 0.3493 +56385TIP3 H180762 0.525 5.933 12.582 0.6820 -1.0504 1.8615 +56385TIP3 H280763 0.437 5.850 12.491 0.3194 2.5505 -1.3080 +56386TIP3 OH280764 9.046 2.898 12.800 -0.3878 -0.1383 0.2880 +56386TIP3 H180765 9.139 2.906 12.822 -0.4280 0.2596 0.3298 +56386TIP3 H280766 9.037 2.951 12.720 -0.5317 -0.3661 0.1548 +56387TIP3 OH280767 1.678 4.758 10.254 -0.0303 -0.0635 -0.1891 +56387TIP3 H180768 1.724 4.685 10.294 -0.1130 -0.9085 -1.5544 +56387TIP3 H280769 1.682 4.740 10.160 0.7501 2.1571 -0.6532 +56388TIP3 OH280770 6.712 11.261 1.184 0.0204 -0.0707 -0.0393 +56388TIP3 H180771 6.704 11.173 1.221 0.6393 -0.2919 -0.4150 +56388TIP3 H280772 6.655 11.260 1.107 -0.8612 0.2268 0.5925 +56389TIP3 OH280773 10.233 5.702 12.852 -0.3478 0.2245 0.2979 +56389TIP3 H180774 10.200 5.615 12.830 -1.6137 0.9548 -0.8640 +56389TIP3 H280775 10.181 5.730 12.926 -0.5687 0.3597 0.0906 +56390TIP3 OH280776 1.170 4.633 1.898 -0.1336 -0.6996 -0.4869 +56390TIP3 H180777 1.200 4.595 1.981 -0.2239 0.0100 -0.1248 +56390TIP3 H280778 1.199 4.724 1.902 -1.4666 -0.2523 -0.5549 +56391TIP3 OH280779 0.110 2.237 11.204 -0.6987 -0.5767 -0.3051 +56391TIP3 H180780 0.196 2.208 11.174 -0.8396 -1.9706 0.5404 +56391TIP3 H280781 0.117 2.237 11.300 -0.9082 1.6728 -0.2329 +56392TIP3 OH280782 9.274 2.043 9.685 -0.5295 0.0602 -0.1986 +56392TIP3 H180783 9.185 2.023 9.713 -1.3595 1.6928 -1.4837 +56392TIP3 H280784 9.280 2.139 9.688 1.3590 -0.0226 0.3303 +56393TIP3 OH280785 2.781 2.480 14.771 -0.2750 -0.0566 0.1992 +56393TIP3 H180786 2.748 2.414 14.833 -0.4224 0.3702 0.5823 +56393TIP3 H280787 2.856 2.520 14.817 1.0340 -1.2577 -0.7922 +56394TIP3 OH280788 2.798 7.642 14.056 0.3316 0.2182 -0.3559 +56394TIP3 H180789 2.768 7.632 13.966 -1.6946 -2.3889 0.4650 +56394TIP3 H280790 2.857 7.568 14.070 0.2888 0.3501 0.5653 +56395TIP3 OH280791 6.049 0.032 18.264 -0.1071 0.8893 0.0459 +56395TIP3 H180792 5.996 0.109 18.244 -1.3473 -0.3272 -1.6334 +56395TIP3 H280793 6.029 -0.030 18.194 2.1321 -0.3502 0.3974 +56396TIP3 OH280794 6.799 8.122 3.951 0.0142 -0.6375 0.1068 +56396TIP3 H180795 6.860 8.149 3.882 -0.8325 1.3856 0.1042 +56396TIP3 H280796 6.724 8.180 3.941 -1.2360 -2.0036 1.1481 +56397TIP3 OH280797 11.572 9.656 7.880 0.5367 0.6692 -0.3468 +56397TIP3 H180798 11.601 9.656 7.789 1.1060 0.2221 -0.1685 +56397TIP3 H280799 11.616 9.731 7.919 1.7005 -0.1722 -0.0062 +56398TIP3 OH280800 9.186 0.512 16.107 0.0884 0.2034 -0.1854 +56398TIP3 H180801 9.167 0.425 16.074 0.1219 0.3499 -0.6015 +56398TIP3 H280802 9.277 0.509 16.134 0.2244 0.2463 -0.6451 +56399TIP3 OH280803 9.651 8.676 10.864 0.2740 0.0295 -0.0460 +56399TIP3 H180804 9.660 8.584 10.837 1.0556 0.3029 -0.7659 +56399TIP3 H280805 9.732 8.696 10.911 -0.3220 0.0739 0.9703 +56400TIP3 OH280806 7.421 6.501 15.373 -0.3183 0.1743 0.5806 +56400TIP3 H180807 7.411 6.424 15.429 -0.8108 0.6792 1.2066 +56400TIP3 H280808 7.350 6.494 15.309 -0.3157 0.0724 0.5876 +56401TIP3 OH280809 7.620 1.527 13.785 -0.5306 -0.5669 0.1912 +56401TIP3 H180810 7.674 1.449 13.772 0.4091 0.0245 0.4806 +56401TIP3 H280811 7.623 1.542 13.880 -0.6563 -0.1459 0.1278 +56402TIP3 OH280812 4.729 5.273 11.777 0.8736 0.1964 0.1086 +56402TIP3 H180813 4.668 5.294 11.847 1.0489 -0.2172 0.3896 +56402TIP3 H280814 4.682 5.209 11.723 1.0437 -0.1039 0.3112 +56403TIP3 OH280815 8.399 1.469 9.775 0.0435 0.8385 0.0635 +56403TIP3 H180816 8.317 1.419 9.781 0.6508 -0.1527 0.2743 +56403TIP3 H280817 8.377 1.555 9.810 -1.3002 1.0813 -1.2820 +56404TIP3 OH280818 1.342 2.733 2.204 -0.4112 0.0431 0.5542 +56404TIP3 H180819 1.251 2.731 2.232 -0.2418 1.2413 1.2462 +56404TIP3 H280820 1.371 2.822 2.222 0.2936 0.3194 -1.6300 +56405TIP3 OH280821 10.166 4.818 11.041 0.6316 -0.1840 0.0396 +56405TIP3 H180822 10.205 4.744 10.995 1.0113 -1.1079 1.7850 +56405TIP3 H280823 10.199 4.895 10.995 1.6693 -1.0454 -0.7013 +56406TIP3 OH280824 1.113 8.549 14.310 -0.2005 -0.4383 0.0922 +56406TIP3 H180825 1.087 8.596 14.389 2.0496 -0.1978 0.7515 +56406TIP3 H280826 1.207 8.564 14.303 -0.5022 0.8428 -3.4826 +56407TIP3 OH280827 7.962 11.030 10.640 -0.3621 -0.2458 0.2759 +56407TIP3 H180828 7.973 11.001 10.731 -2.2474 0.7760 0.8867 +56407TIP3 H280829 7.868 11.042 10.631 -0.4970 -2.4667 -2.5295 +56408TIP3 OH280830 10.628 2.068 3.046 0.5699 0.1669 -0.3304 +56408TIP3 H180831 10.594 1.982 3.021 1.1278 -0.1002 -0.1746 +56408TIP3 H280832 10.600 2.126 2.976 0.8051 -0.2802 -0.8027 +56409TIP3 OH280833 8.163 9.447 11.477 0.0940 0.5747 0.1004 +56409TIP3 H180834 8.209 9.412 11.400 -1.2468 0.8595 -0.8757 +56409TIP3 H280835 8.199 9.398 11.551 2.1773 1.0079 -0.5533 +56410TIP3 OH280836 9.523 5.739 11.208 0.3958 -0.0263 0.5147 +56410TIP3 H180837 9.547 5.646 11.215 2.6433 0.5343 1.2190 +56410TIP3 H280838 9.487 5.748 11.120 0.5571 -1.4637 0.2698 +56411TIP3 OH280839 4.818 8.695 13.757 -0.0263 0.1136 -0.2211 +56411TIP3 H180840 4.739 8.685 13.704 -0.5170 0.1336 0.4981 +56411TIP3 H280841 4.848 8.605 13.774 0.0628 0.1032 -0.4286 +56412TIP3 OH280842 4.730 3.106 2.913 0.4491 -0.2861 0.1497 +56412TIP3 H180843 4.810 3.063 2.945 0.2866 -0.0271 0.9178 +56412TIP3 H280844 4.761 3.167 2.846 0.7324 -1.2554 -0.6444 +56413TIP3 OH280845 8.241 2.857 10.642 0.2904 -0.4765 0.2283 +56413TIP3 H180846 8.156 2.894 10.665 0.2736 0.8215 -1.7301 +56413TIP3 H280847 8.262 2.797 10.715 -1.0886 1.0975 2.0031 +56414TIP3 OH280848 11.560 10.388 13.804 -0.3744 -0.4334 -0.0702 +56414TIP3 H180849 11.582 10.454 13.739 1.1981 0.4968 1.3221 +56414TIP3 H280850 11.603 10.417 13.884 -0.6663 -2.5057 0.9263 +56415TIP3 OH280851 2.671 0.201 11.332 0.2499 -0.0067 0.1996 +56415TIP3 H180852 2.706 0.189 11.243 0.5116 0.7123 0.1991 +56415TIP3 H280853 2.672 0.296 11.346 1.9669 -0.1900 1.6617 +56416TIP3 OH280854 10.416 6.298 11.105 0.5385 -0.3048 0.4035 +56416TIP3 H180855 10.484 6.266 11.165 1.5130 1.9840 0.6624 +56416TIP3 H280856 10.423 6.242 11.028 1.9249 -0.8802 0.9093 +56417TIP3 OH280857 11.319 7.192 22.851 -0.6638 -0.5849 -0.2110 +56417TIP3 H180858 11.369 7.171 22.773 0.0165 -1.2941 0.4096 +56417TIP3 H280859 11.384 7.213 22.917 -1.1662 -1.4967 0.6064 +56418TIP3 OH280860 1.740 9.784 12.564 0.4545 0.1283 0.5756 +56418TIP3 H180861 1.649 9.807 12.546 0.0971 -1.9852 -0.6175 +56418TIP3 H280862 1.791 9.853 12.521 -0.5639 -0.3515 -1.5256 +56419TIP3 OH280863 2.289 3.838 14.430 0.3199 -0.4493 -0.2412 +56419TIP3 H180864 2.249 3.783 14.497 0.4466 0.8584 0.9606 +56419TIP3 H280865 2.382 3.842 14.454 0.2157 0.7218 0.0339 +56420TIP3 OH280866 4.367 5.616 13.092 0.0814 -0.5004 -0.2071 +56420TIP3 H180867 4.285 5.646 13.053 -0.2229 -0.4910 0.4274 +56420TIP3 H280868 4.399 5.691 13.142 0.3592 -0.5791 -0.2645 +56421TIP3 OH280869 10.937 3.532 8.937 -0.3165 0.2503 0.0389 +56421TIP3 H180870 10.997 3.541 9.012 -0.4912 0.2561 0.1766 +56421TIP3 H280871 10.853 3.564 8.970 -0.4204 0.1431 -0.1257 +56422TIP3 OH280872 6.622 4.222 15.538 0.0622 -0.5805 -0.2161 +56422TIP3 H180873 6.711 4.202 15.567 0.1463 -0.5853 -0.4689 +56422TIP3 H280874 6.597 4.300 15.589 0.1933 -0.6074 -0.1105 +56423TIP3 OH280875 6.420 4.398 9.322 -0.4239 -0.5384 0.5201 +56423TIP3 H180876 6.446 4.464 9.386 0.6552 0.7223 -1.1106 +56423TIP3 H280877 6.456 4.316 9.355 1.8573 0.4096 0.5816 +56424TIP3 OH280878 10.241 7.434 21.183 0.0409 0.2481 -0.3332 +56424TIP3 H180879 10.311 7.369 21.172 0.5063 0.8277 -0.8722 +56424TIP3 H280880 10.286 7.515 21.206 -0.5681 0.3003 0.7274 +56425TIP3 OH280881 4.020 6.173 9.652 -0.1207 -0.5366 0.0704 +56425TIP3 H180882 4.071 6.158 9.573 -1.0825 0.2161 -0.7246 +56425TIP3 H280883 3.996 6.085 9.682 1.9475 -0.9362 0.7198 +56426TIP3 OH280884 9.650 0.941 9.751 -0.0447 0.4367 0.5423 +56426TIP3 H180885 9.657 1.036 9.740 -0.6704 0.6893 2.1120 +56426TIP3 H280886 9.722 0.917 9.809 0.1892 -0.0791 0.0525 +56427TIP3 OH280887 11.427 0.891 12.305 0.1492 0.6409 0.2679 +56427TIP3 H180888 11.466 0.978 12.308 -0.8080 1.0761 0.6819 +56427TIP3 H280889 11.463 0.846 12.381 0.5654 0.7050 0.1123 +56428TIP3 OH280890 0.638 9.843 20.328 -0.4996 -0.1829 0.9036 +56428TIP3 H180891 0.687 9.786 20.268 0.7883 1.0668 0.7173 +56428TIP3 H280892 0.606 9.784 20.396 1.6560 -1.0347 1.2693 +56429TIP3 OH280893 5.045 10.945 22.663 -0.2281 -0.2276 0.7105 +56429TIP3 H180894 4.984 10.923 22.593 -1.2145 -0.2382 1.5632 +56429TIP3 H280895 5.127 10.902 22.637 -1.1738 -2.0962 0.6477 +56430TIP3 OH280896 1.565 8.752 10.418 0.4133 -0.0470 0.2187 +56430TIP3 H180897 1.607 8.771 10.334 -0.5446 2.9220 0.3151 +56430TIP3 H280898 1.631 8.776 10.484 0.1220 0.4296 0.3375 +56431TIP3 OH280899 5.949 9.808 13.914 0.3062 -0.2074 -0.5128 +56431TIP3 H180900 5.897 9.728 13.909 -1.0925 0.6687 -0.4366 +56431TIP3 H280901 5.970 9.829 13.823 -0.1471 -0.1373 -0.6017 +56432TIP3 OH280902 4.390 5.776 19.961 0.2677 -0.9096 -0.1615 +56432TIP3 H180903 4.329 5.835 20.005 1.0357 -2.4292 3.2667 +56432TIP3 H280904 4.428 5.828 19.891 -1.6562 1.4701 0.4138 +56433TIP3 OH280905 1.759 6.051 12.788 -0.6797 0.3867 -0.0783 +56433TIP3 H180906 1.824 6.104 12.741 0.5357 -1.1895 -0.2387 +56433TIP3 H280907 1.726 5.989 12.723 -2.4500 1.1842 -0.0146 +56434TIP3 OH280908 4.135 0.862 8.932 0.3978 -0.2386 -0.2192 +56434TIP3 H180909 4.134 0.772 8.899 -0.0367 -0.0352 -0.7631 +56434TIP3 H280910 4.190 0.857 9.011 1.7740 -0.6525 -1.1607 +56435TIP3 OH280911 5.045 7.052 10.321 0.8371 0.2521 -0.2766 +56435TIP3 H180912 5.078 7.138 10.294 1.7577 -0.2295 -0.7387 +56435TIP3 H280913 5.089 7.034 10.404 0.4092 0.3542 -0.0238 +56436TIP3 OH280914 2.619 3.212 12.574 0.2784 0.1493 -0.0645 +56436TIP3 H180915 2.636 3.275 12.644 1.5611 2.0816 -1.9934 +56436TIP3 H280916 2.533 3.236 12.540 -0.2043 -0.5868 0.6084 +56437TIP3 OH280917 7.309 3.761 1.382 -0.2503 -0.0599 -0.6417 +56437TIP3 H180918 7.391 3.783 1.338 -0.3383 0.0086 -0.7738 +56437TIP3 H280919 7.241 3.788 1.320 -0.3657 -0.4226 -0.6737 +56438TIP3 OH280920 4.368 8.394 7.746 0.0501 0.1150 0.0177 +56438TIP3 H180921 4.387 8.312 7.702 0.2326 -0.1393 0.5564 +56438TIP3 H280922 4.406 8.384 7.833 0.1568 0.8060 0.0589 +56439TIP3 OH280923 2.068 9.829 11.030 -0.2913 -0.4009 0.0082 +56439TIP3 H180924 2.105 9.752 11.073 1.4234 -1.0944 -2.5043 +56439TIP3 H280925 2.135 9.857 10.967 -2.0289 1.4139 -1.1885 +56440TIP3 OH280926 8.731 1.894 23.193 -0.3454 -0.8405 -0.6816 +56440TIP3 H180927 8.770 1.981 23.200 1.6658 -1.8000 1.6331 +56440TIP3 H280928 8.758 1.863 23.107 -2.9196 1.5223 -2.5130 +56441TIP3 OH280929 7.774 11.622 2.405 0.5472 0.4119 0.1783 +56441TIP3 H180930 7.698 11.574 2.372 1.0273 -0.3557 0.1772 +56441TIP3 H280931 7.845 11.598 2.345 1.0906 0.1379 0.9238 +56442TIP3 OH280932 6.710 7.831 8.654 0.4958 0.0944 -0.4629 +56442TIP3 H180933 6.737 7.812 8.743 2.1498 0.6248 -0.7998 +56442TIP3 H280934 6.713 7.927 8.648 0.3417 0.0677 -1.0652 +56443TIP3 OH280935 0.566 2.333 10.606 -0.0805 0.0153 -0.2129 +56443TIP3 H180936 0.656 2.322 10.637 -0.1882 1.4246 0.6933 +56443TIP3 H280937 0.562 2.282 10.525 1.0096 -1.5066 0.6448 +56444TIP3 OH280938 0.450 0.859 12.154 -0.6493 -0.2405 -0.1407 +56444TIP3 H180939 0.360 0.831 12.137 -1.2425 1.7256 -0.4897 +56444TIP3 H280940 0.441 0.941 12.202 0.8331 2.0163 -3.3249 +56445TIP3 OH280941 2.899 0.533 15.288 -0.5951 -0.2123 0.6138 +56445TIP3 H180942 2.923 0.494 15.204 0.7126 1.9693 -0.1243 +56445TIP3 H280943 2.847 0.610 15.265 -0.0206 0.5537 1.7457 +56446TIP3 OH280944 10.640 0.166 12.862 0.0362 0.4414 0.1160 +56446TIP3 H180945 10.719 0.215 12.840 -0.7821 1.9913 0.4705 +56446TIP3 H280946 10.606 0.209 12.940 -2.3635 1.3088 -1.2850 +56447TIP3 OH280947 9.701 3.335 3.052 -0.4308 -0.2624 -0.0035 +56447TIP3 H180948 9.690 3.240 3.053 1.3229 -0.4895 0.5041 +56447TIP3 H280949 9.782 3.351 3.100 -0.5325 1.4771 -0.3267 +56448TIP3 OH280950 8.675 3.354 14.075 0.0010 0.1752 -0.2499 +56448TIP3 H180951 8.718 3.352 13.989 -0.9901 0.5021 -0.7692 +56448TIP3 H280952 8.650 3.445 14.087 1.5613 0.4723 1.1464 +56449TIP3 OH280953 11.478 6.627 3.128 0.4926 -0.5562 -0.0329 +56449TIP3 H180954 11.445 6.694 3.188 -2.3486 -0.9840 -0.9496 +56449TIP3 H280955 11.464 6.664 3.041 3.4897 -0.4141 -0.5673 +56450TIP3 OH280956 6.957 5.161 10.304 0.0134 0.3982 0.4971 +56450TIP3 H180957 6.926 5.228 10.365 -0.6030 0.3334 0.2565 +56450TIP3 H280958 6.926 5.190 10.218 -0.8339 -0.5307 0.4732 +56451TIP3 OH280959 8.667 2.087 1.977 -0.3146 -0.1237 0.2880 +56451TIP3 H180960 8.685 2.167 2.027 -0.4657 -0.4771 0.9192 +56451TIP3 H280961 8.623 2.118 1.898 0.7974 0.5329 -0.1026 +56452TIP3 OH280962 9.528 3.379 12.669 -0.2171 0.4311 -0.4077 +56452TIP3 H180963 9.523 3.288 12.637 -0.1692 -1.1946 3.6093 +56452TIP3 H280964 9.440 3.399 12.699 0.1354 1.0663 0.2345 +56453TIP3 OH280965 8.715 7.655 9.939 -0.4254 -0.1656 0.2142 +56453TIP3 H180966 8.775 7.627 9.870 0.8345 0.5578 0.9773 +56453TIP3 H280967 8.657 7.717 9.896 -0.1570 -0.3080 -0.3722 +56454TIP3 OH280968 5.874 2.313 10.667 0.0475 -0.0967 0.0227 +56454TIP3 H180969 5.876 2.218 10.652 0.4178 -0.1815 0.5944 +56454TIP3 H280970 5.957 2.333 10.710 -0.2275 0.4166 0.3315 +56455TIP3 OH280971 11.546 5.780 20.707 0.7486 -0.7772 -0.1571 +56455TIP3 H180972 11.593 5.715 20.655 2.3555 1.4315 -1.7045 +56455TIP3 H280973 11.482 5.818 20.647 0.5328 -0.2283 0.4004 +56456TIP3 OH280974 7.633 9.512 13.353 -0.2241 0.2178 -0.2211 +56456TIP3 H180975 7.688 9.561 13.293 1.1396 0.3386 1.0612 +56456TIP3 H280976 7.546 9.514 13.314 0.5377 0.5869 -1.9801 +56457TIP3 OH280977 11.568 4.393 20.213 -0.5107 -0.3407 0.2420 +56457TIP3 H180978 11.513 4.466 20.183 1.8206 2.1051 1.4367 +56457TIP3 H280979 11.549 4.385 20.306 1.3825 0.8880 0.7896 +56458TIP3 OH280980 11.122 2.541 11.080 -0.1459 0.4091 -0.6179 +56458TIP3 H180981 11.081 2.595 11.012 -0.0864 -1.3548 -2.1581 +56458TIP3 H280982 11.214 2.538 11.056 -0.3101 -1.1340 -1.1518 +56459TIP3 OH280983 2.118 5.247 18.710 -0.1710 0.3768 -0.4582 +56459TIP3 H180984 2.072 5.186 18.768 -0.0646 -0.8648 -1.6059 +56459TIP3 H280985 2.068 5.242 18.628 -2.0982 4.2698 0.2599 +56460TIP3 OH280986 11.491 8.581 8.968 -0.3781 0.3488 0.3767 +56460TIP3 H180987 11.440 8.515 8.921 0.0132 -0.5933 1.2377 +56460TIP3 H280988 11.549 8.617 8.901 -1.6732 0.9671 -0.4666 +56461TIP3 OH280989 1.497 6.095 13.670 0.3128 -0.2557 0.0339 +56461TIP3 H180990 1.558 6.025 13.648 1.2741 0.7559 -0.6435 +56461TIP3 H280991 1.478 6.138 13.586 0.0778 0.5478 0.4846 +56462TIP3 OH280992 7.174 8.619 12.036 -0.1610 -0.3413 0.2615 +56462TIP3 H180993 7.139 8.702 12.069 2.5193 1.2941 -0.6820 +56462TIP3 H280994 7.105 8.585 11.978 -1.8019 0.5676 1.5863 +56463TIP3 OH280995 11.330 4.928 10.209 -0.1303 -0.4314 0.2538 +56463TIP3 H180996 11.245 4.888 10.191 -0.5618 0.4240 0.3345 +56463TIP3 H280997 11.343 4.914 10.303 -1.1430 1.1629 0.6849 +56464TIP3 OH280998 10.676 2.489 14.913 -0.2777 0.2914 -0.0282 +56464TIP3 H180999 10.582 2.498 14.930 0.0701 1.4822 1.5016 +56464TIP3 H281000 10.691 2.395 14.911 -1.3900 0.0789 0.4697 +56465TIP3 OH281001 0.230 10.590 13.917 0.2865 -0.1634 -0.2813 +56465TIP3 H181002 0.135 10.603 13.916 0.5890 2.8857 0.1520 +56465TIP3 H281003 0.245 10.525 13.849 -2.0494 -0.1058 -0.9623 +56466TIP3 OH281004 3.164 6.096 11.856 -0.0366 -0.1503 0.2639 +56466TIP3 H181005 3.084 6.053 11.825 -0.5754 0.5492 0.6554 +56466TIP3 H281006 3.175 6.065 11.945 -0.6302 0.7794 0.6740 +56467TIP3 OH281007 4.611 11.272 11.924 -0.2457 0.5494 0.4823 +56467TIP3 H181008 4.698 11.269 11.886 -1.2531 -1.5020 -1.9575 +56467TIP3 H281009 4.612 11.204 11.992 -0.5514 -1.3077 -1.2614 +56468TIP3 OH281010 3.427 1.028 11.454 -0.0028 0.2785 -0.5339 +56468TIP3 H181011 3.505 1.066 11.494 1.6258 -2.5526 -0.7597 +56468TIP3 H281012 3.384 0.980 11.525 0.1201 -0.6224 -1.0556 +56469TIP3 OH281013 6.817 0.419 12.264 -0.1744 0.0005 0.0195 +56469TIP3 H181014 6.737 0.459 12.299 0.4716 1.1879 0.1985 +56469TIP3 H281015 6.887 0.472 12.301 0.6263 -0.0578 -1.3811 +56470TIP3 OH281016 9.905 5.516 12.107 0.0371 0.2974 0.4752 +56470TIP3 H181017 9.932 5.569 12.182 0.3197 -1.4743 1.6765 +56470TIP3 H281018 9.874 5.580 12.043 0.1100 1.8851 1.9485 +56471TIP3 OH281019 0.182 11.598 10.386 0.1214 0.3665 -0.8519 +56471TIP3 H181020 0.158 11.690 10.380 -0.2055 0.4872 1.5019 +56471TIP3 H281021 0.277 11.599 10.399 -0.0939 0.5198 0.9684 +56472TIP3 OH281022 2.327 10.454 14.261 0.2046 -0.3311 0.0678 +56472TIP3 H181023 2.232 10.467 14.254 0.2251 -0.7206 -1.1449 +56472TIP3 H281024 2.354 10.516 14.330 -0.3997 2.5850 -2.1088 +56473TIP3 OH281025 2.018 6.288 20.072 -0.2806 -0.2742 0.1115 +56473TIP3 H181026 1.974 6.243 20.145 0.6196 -0.4959 0.5390 +56473TIP3 H281027 1.988 6.378 20.078 0.0474 -0.2076 0.9874 +56474TIP3 OH281028 4.363 3.183 20.358 -0.8241 -0.1030 0.3060 +56474TIP3 H181029 4.353 3.131 20.278 -0.5875 0.1256 0.1255 +56474TIP3 H281030 4.457 3.184 20.374 -0.8173 0.3724 0.2434 +56475TIP3 OH281031 8.680 6.782 10.959 0.4000 0.6282 -0.2150 +56475TIP3 H181032 8.773 6.778 10.978 0.4986 0.0766 -0.7972 +56475TIP3 H281033 8.645 6.842 11.025 0.5253 -2.0064 2.5065 +56476TIP3 OH281034 2.250 5.261 15.040 0.0760 0.3628 0.1950 +56476TIP3 H181035 2.199 5.183 15.019 0.4729 -0.3389 1.6490 +56476TIP3 H281036 2.230 5.278 15.132 2.5861 -0.1029 0.9148 +56477TIP3 OH281037 3.458 7.928 11.213 -0.0889 0.7394 0.1826 +56477TIP3 H181038 3.499 8.014 11.220 -0.7429 1.1218 -0.5028 +56477TIP3 H281039 3.364 7.947 11.204 -0.3535 -0.0871 1.0618 +56478TIP3 OH281040 3.732 7.279 14.001 -0.0870 0.4244 0.0482 +56478TIP3 H181041 3.758 7.253 13.912 1.1925 -0.7158 0.7274 +56478TIP3 H281042 3.757 7.205 14.056 -0.7687 1.1616 1.3921 +56479TIP3 OH281043 11.016 7.525 9.984 0.2795 0.3930 0.4896 +56479TIP3 H181044 11.050 7.539 9.895 -1.0110 -0.1468 -0.1195 +56479TIP3 H281045 11.089 7.547 10.041 2.2444 -2.2998 -0.7601 +56480TIP3 OH281046 8.533 3.085 14.421 -0.1145 -0.2925 -0.2660 +56480TIP3 H181047 8.484 3.033 14.357 -1.3613 1.6737 -1.0050 +56480TIP3 H281048 8.604 3.028 14.449 -2.9136 -3.4731 1.0805 +56481TIP3 OH281049 9.071 6.378 14.088 -0.7901 0.1329 -0.2980 +56481TIP3 H181050 9.135 6.372 14.158 -1.4875 0.3336 0.3731 +56481TIP3 H281051 9.122 6.371 14.008 -0.0763 -0.9828 0.2370 +56482TIP3 OH281052 1.832 1.147 12.181 -0.8425 -0.1862 -0.4993 +56482TIP3 H181053 1.881 1.205 12.123 -2.6407 0.4414 -1.4649 +56482TIP3 H281054 1.867 1.060 12.163 -0.0864 0.2377 -1.1330 +56483TIP3 OH281055 7.766 2.321 12.689 -0.4570 -0.0867 0.2265 +56483TIP3 H181056 7.704 2.284 12.752 0.5135 1.3294 2.1119 +56483TIP3 H281057 7.744 2.279 12.606 -1.9284 -1.8873 1.4524 +56484TIP3 OH281058 9.471 5.698 0.834 -0.1329 0.1252 -0.1556 +56484TIP3 H181059 9.463 5.610 0.796 -0.3787 0.6449 -1.3470 +56484TIP3 H281060 9.558 5.727 0.808 1.1229 -0.7765 2.5484 +56485TIP3 OH281061 10.475 5.747 22.040 0.3573 0.6089 0.2079 +56485TIP3 H181062 10.412 5.689 21.996 0.4807 0.9133 -0.3942 +56485TIP3 H281063 10.454 5.740 22.133 -0.4131 0.5158 0.0356 +56486TIP3 OH281064 7.534 1.232 15.968 0.1050 0.6856 0.7085 +56486TIP3 H181065 7.546 1.258 15.877 -1.5570 1.2705 0.6241 +56486TIP3 H281066 7.605 1.275 16.015 -1.5390 4.1466 0.3212 +56487TIP3 OH281067 7.883 5.643 14.154 -0.0739 -0.2455 0.1409 +56487TIP3 H181068 7.975 5.632 14.177 -0.6072 -2.6707 1.5413 +56487TIP3 H281069 7.856 5.723 14.198 1.1950 0.1606 0.2203 +56488TIP3 OH281070 6.754 7.403 15.051 -0.6935 -0.5349 -0.4573 +56488TIP3 H181071 6.754 7.357 14.968 -0.6548 -0.5638 -0.4412 +56488TIP3 H281072 6.837 7.450 15.053 -0.3152 -1.2011 -0.0676 +56489TIP3 OH281073 8.423 6.514 8.876 -0.2177 0.1529 -0.2434 +56489TIP3 H181074 8.397 6.449 8.811 1.6241 -0.6219 -0.2637 +56489TIP3 H281075 8.479 6.575 8.828 0.0948 0.3228 0.3245 +56490TIP3 OH281076 2.795 7.691 21.594 0.1160 -0.3890 -0.6242 +56490TIP3 H181077 2.776 7.618 21.654 0.0749 0.8009 0.8611 +56490TIP3 H281078 2.847 7.651 21.524 0.5265 -1.7535 0.4130 +56491TIP3 OH281079 0.572 3.524 13.445 -0.4650 -0.1719 0.1157 +56491TIP3 H181080 0.619 3.544 13.364 2.0252 -0.2954 1.4236 +56491TIP3 H281081 0.571 3.429 13.450 0.8468 -0.1601 0.9742 +56492TIP3 OH281082 6.481 10.573 13.714 0.0274 0.1652 0.2527 +56492TIP3 H181083 6.428 10.638 13.668 -1.3468 0.3489 1.9504 +56492TIP3 H281084 6.540 10.625 13.769 -0.3877 0.0074 0.8655 +56493TIP3 OH281085 2.182 10.159 15.671 -0.0438 -0.5478 -0.0097 +56493TIP3 H181086 2.132 10.098 15.616 2.4690 -2.8443 0.0340 +56493TIP3 H281087 2.250 10.193 15.613 1.4042 -1.4405 1.1176 +56494TIP3 OH281088 8.798 9.628 13.844 0.6321 -0.2524 -0.0852 +56494TIP3 H181089 8.762 9.587 13.765 1.5342 -1.5099 0.1163 +56494TIP3 H281090 8.812 9.719 13.819 -0.6903 -0.2128 -0.8183 +56495TIP3 OH281091 6.371 5.608 8.857 -0.0263 0.1768 0.2306 +56495TIP3 H181092 6.420 5.528 8.838 -1.0909 -0.3232 -0.5095 +56495TIP3 H281093 6.430 5.679 8.835 0.4736 -0.4100 -0.3476 +56496TIP3 OH281094 9.939 5.501 7.656 0.1085 -0.2095 -0.4352 +56496TIP3 H181095 9.948 5.517 7.562 0.5218 -1.1291 -0.5592 +56496TIP3 H281096 9.940 5.589 7.695 -0.5693 0.2056 -1.3229 +56497TIP3 OH281097 10.359 6.167 10.668 -0.4220 -0.4047 0.0799 +56497TIP3 H181098 10.341 6.086 10.715 -0.9486 -0.2865 0.0876 +56497TIP3 H281099 10.280 6.183 10.617 -0.0239 -0.3023 -0.5191 +56498TIP3 OH281100 9.329 1.081 9.075 -0.1361 -0.1895 -0.3573 +56498TIP3 H181101 9.233 1.084 9.072 -0.2425 -1.3137 0.8966 +56498TIP3 H281102 9.357 1.115 8.990 -1.6948 -1.4703 -1.4532 +56499TIP3 OH281103 6.541 7.009 10.421 -0.2475 -0.1218 0.4170 +56499TIP3 H181104 6.528 6.914 10.413 1.0485 -0.2551 -0.3425 +56499TIP3 H281105 6.616 7.018 10.480 -0.0290 0.4107 0.0615 +56500TIP3 OH281106 3.144 2.623 0.770 0.2422 -0.1096 -0.0109 +56500TIP3 H181107 3.221 2.620 0.826 0.5913 1.5499 -0.3481 +56500TIP3 H281108 3.177 2.655 0.686 -0.3743 -1.9669 -1.0060 +56501TIP3 OH281109 3.032 6.254 12.211 0.2268 1.0471 -0.0386 +56501TIP3 H181110 2.950 6.270 12.164 -0.1265 0.2578 0.2776 +56501TIP3 H281111 3.005 6.205 12.289 1.3392 -3.1223 -1.9707 +56502TIP3 OH281112 1.989 6.241 9.458 0.3828 -0.6246 -0.0389 +56502TIP3 H181113 2.050 6.254 9.530 -1.0073 -0.5679 1.1652 +56502TIP3 H281114 1.912 6.202 9.498 -0.7467 0.1546 -1.3725 +56503TIP3 OH281115 10.826 10.657 12.086 -0.0050 -0.2801 0.3560 +56503TIP3 H181116 10.880 10.610 12.022 0.9064 0.7926 0.3015 +56503TIP3 H281117 10.886 10.672 12.160 0.0434 1.6388 -0.0275 +56504TIP3 OH281118 5.059 8.480 14.122 0.3977 0.1665 0.8906 +56504TIP3 H181119 5.072 8.420 14.195 0.1461 -1.5091 -0.3657 +56504TIP3 H281120 5.023 8.425 14.052 -0.5732 1.9613 -0.0846 +56505TIP3 OH281121 1.853 6.932 9.908 0.5057 0.3369 0.5439 +56505TIP3 H181122 1.851 7.024 9.881 2.1792 0.1246 -0.4040 +56505TIP3 H281123 1.798 6.887 9.844 -0.5379 0.6932 1.1670 +56506TIP3 OH281124 4.004 5.951 9.973 -0.4759 0.7220 -0.3677 +56506TIP3 H181125 3.965 5.890 10.036 0.5912 -0.7361 -1.0675 +56506TIP3 H281126 4.042 6.021 10.028 -2.1195 1.0391 0.4174 +56507TIP3 OH281127 8.940 10.651 15.757 -0.2718 0.0314 0.1368 +56507TIP3 H181128 8.952 10.579 15.819 0.0888 0.7640 0.9534 +56507TIP3 H281129 8.853 10.686 15.779 -0.4171 -0.1135 -0.2115 +56508TIP3 OH281130 8.214 1.203 13.234 0.2386 0.4433 -0.0403 +56508TIP3 H181131 8.129 1.208 13.189 -0.1731 -1.2935 0.4475 +56508TIP3 H281132 8.278 1.210 13.164 -0.3922 -1.5876 -0.9088 +56509TIP3 OH281133 1.319 1.311 7.936 -0.4841 0.8320 -0.2909 +56509TIP3 H181134 1.388 1.246 7.920 -0.1067 1.1215 0.1364 +56509TIP3 H281135 1.254 1.264 7.988 -0.3494 0.7167 -0.2260 +56510TIP3 OH281136 8.692 11.641 12.180 -0.9369 -0.3126 0.1073 +56510TIP3 H181137 8.672 11.645 12.273 -1.3825 0.6127 -0.0119 +56510TIP3 H281138 8.634 11.573 12.145 0.2311 -1.6629 0.7287 +56511TIP3 OH281139 8.751 11.123 13.332 0.6461 0.6448 -0.3060 +56511TIP3 H181140 8.822 11.184 13.312 0.9151 0.0800 -1.1199 +56511TIP3 H281141 8.784 11.038 13.302 0.0395 0.1995 0.2687 +56512TIP3 OH281142 9.975 10.732 10.469 0.3748 0.1166 -0.0533 +56512TIP3 H181143 9.905 10.796 10.479 1.5182 1.4037 0.0545 +56512TIP3 H281144 9.970 10.679 10.548 -0.4049 0.2484 -0.0032 +56513TIP3 OH281145 1.035 4.862 10.227 -0.8960 -0.0641 -0.5602 +56513TIP3 H181146 1.027 4.782 10.174 1.8345 -1.2133 0.6079 +56513TIP3 H281147 1.101 4.841 10.293 -1.4231 2.5929 0.9504 +56514TIP3 OH281148 8.417 10.067 14.690 -0.4439 -0.4969 0.2356 +56514TIP3 H181149 8.329 10.075 14.654 0.4251 -1.6365 -2.3424 +56514TIP3 H281150 8.475 10.093 14.618 1.3551 0.2514 1.8702 +56515TIP3 OH281151 10.388 2.051 9.833 -0.0203 0.2005 -0.3948 +56515TIP3 H181152 10.336 2.092 9.902 0.0329 -0.6608 0.1736 +56515TIP3 H281153 10.407 2.122 9.772 -1.2923 0.6845 -0.2716 +56516TIP3 OH281154 4.494 9.260 12.099 -0.0215 -0.4871 0.0628 +56516TIP3 H181155 4.500 9.211 12.181 0.4127 -2.0348 -0.8453 +56516TIP3 H281156 4.462 9.196 12.035 -1.4004 0.9590 -0.7705 +56517TIP3 OH281157 2.572 9.334 7.924 0.0165 0.6275 0.2640 +56517TIP3 H181158 2.563 9.385 7.843 -1.2854 -1.3873 -0.9566 +56517TIP3 H281159 2.656 9.290 7.915 -1.0358 -1.2330 -1.0749 +56518TIP3 OH281160 1.228 5.433 15.371 0.2341 -0.3359 -0.1713 +56518TIP3 H181161 1.189 5.467 15.452 -0.8619 0.4395 -0.9992 +56518TIP3 H281162 1.316 5.470 15.369 0.1792 -0.1578 0.5423 +56519TIP3 OH281163 3.959 0.671 13.309 0.6790 0.8582 -0.2091 +56519TIP3 H181164 3.865 0.671 13.292 0.1262 1.2746 2.4065 +56519TIP3 H281165 3.995 0.732 13.245 -0.8102 0.6799 -1.2737 +56520TIP3 OH281166 10.490 4.402 13.212 0.1681 -0.2742 -0.0810 +56520TIP3 H181167 10.523 4.448 13.135 0.4862 -0.9836 -0.3685 +56520TIP3 H281168 10.408 4.362 13.183 1.2267 -2.1507 -0.6312 +56521TIP3 OH281169 2.535 3.307 1.631 -0.2412 -0.1911 0.4022 +56521TIP3 H181170 2.603 3.310 1.564 1.1716 -1.1401 1.7258 +56521TIP3 H281171 2.551 3.385 1.684 -1.9528 1.0826 -0.8514 +56522TIP3 OH281172 6.692 4.993 13.945 0.2360 0.2420 0.2488 +56522TIP3 H181173 6.766 5.049 13.924 -0.3645 1.1655 0.5289 +56522TIP3 H281174 6.617 5.052 13.947 -0.4302 -0.5897 0.4671 +56523TIP3 OH281175 9.659 0.267 23.011 0.2473 0.3718 0.5230 +56523TIP3 H181176 9.682 0.294 23.100 0.9525 -0.0339 0.4701 +56523TIP3 H281177 9.728 0.303 22.956 0.5512 -0.5138 0.3105 +56524TIP3 OH281178 1.958 6.177 11.299 0.3396 -0.3206 0.0599 +56524TIP3 H181179 1.864 6.170 11.282 0.0986 -3.0683 1.9717 +56524TIP3 H281180 1.994 6.210 11.216 -2.1397 -0.3369 -1.1265 +56525TIP3 OH281181 10.700 10.310 9.191 -0.7424 0.2614 -0.3820 +56525TIP3 H181182 10.623 10.281 9.241 0.0667 -1.4501 -0.0451 +56525TIP3 H281183 10.773 10.263 9.231 0.3023 0.8796 -1.5089 +56526TIP3 OH281184 2.694 6.118 21.520 -0.1905 0.1313 0.4207 +56526TIP3 H181185 2.713 6.077 21.604 1.5958 -2.2456 -1.0254 +56526TIP3 H281186 2.733 6.206 21.527 -1.0711 0.4078 2.4168 +56527TIP3 OH281187 0.556 10.997 12.264 -0.0280 -0.0977 0.6521 +56527TIP3 H181188 0.548 11.093 12.265 -0.3331 0.0389 -2.6276 +56527TIP3 H281189 0.499 10.969 12.192 1.8797 -2.4896 -0.0662 +56528TIP3 OH281190 1.053 6.437 1.351 0.0107 0.3481 -0.0614 +56528TIP3 H181191 1.139 6.479 1.347 1.5183 -2.4426 -0.1022 +56528TIP3 H281192 1.050 6.397 1.438 -0.7452 -0.4912 -0.4464 +56529TIP3 OH281193 4.135 2.238 15.200 -0.7941 0.3518 -0.0722 +56529TIP3 H181194 4.052 2.286 15.194 0.3773 2.7969 1.6588 +56529TIP3 H281195 4.135 2.202 15.288 -0.2169 -0.0566 -0.2347 +56530TIP3 OH281196 4.445 8.666 7.682 0.0747 -0.1005 0.2413 +56530TIP3 H181197 4.402 8.581 7.686 -0.9969 0.4236 0.1101 +56530TIP3 H281198 4.489 8.675 7.766 1.3621 -1.3668 -0.2474 +56531TIP3 OH281199 6.336 9.894 13.561 -0.4243 0.4119 0.1160 +56531TIP3 H181200 6.410 9.900 13.501 -0.1525 0.8198 0.4939 +56531TIP3 H281201 6.352 9.961 13.627 -1.3992 0.8722 -0.0935 +56532TIP3 OH281202 1.832 9.639 19.449 0.2290 -0.1274 -0.3635 +56532TIP3 H181203 1.910 9.629 19.503 0.4157 -1.0964 -0.7926 +56532TIP3 H281204 1.771 9.573 19.482 0.8769 -1.7542 -2.2292 +56533TIP3 OH281205 6.875 0.022 10.771 0.2460 0.1403 -0.6622 +56533TIP3 H181206 6.899 0.114 10.777 0.0985 0.2268 -1.2740 +56533TIP3 H281207 6.860 0.007 10.677 1.6996 -0.8667 -0.7600 +56534TIP3 OH281208 5.745 5.440 9.828 -0.0065 -0.2359 0.1169 +56534TIP3 H181209 5.760 5.346 9.830 2.1249 0.0094 -1.3283 +56534TIP3 H281210 5.726 5.460 9.736 -1.8042 0.6118 0.6181 +56535TIP3 OH281211 3.629 10.856 15.598 -0.8590 0.3684 0.6670 +56535TIP3 H181212 3.640 10.933 15.542 0.3986 0.2661 0.7307 +56535TIP3 H281213 3.558 10.878 15.658 -3.4278 -0.1395 -1.9887 +56536TIP3 OH281214 2.439 7.935 10.648 -0.3484 0.5144 0.2126 +56536TIP3 H181215 2.417 7.911 10.738 0.0054 0.1193 0.1963 +56536TIP3 H281216 2.474 7.854 10.610 1.8044 1.2876 0.4456 +56537TIP3 OH281217 2.576 4.556 13.017 -0.2884 -0.4479 -0.3172 +56537TIP3 H181218 2.557 4.645 12.987 0.4282 -0.8879 -2.1941 +56537TIP3 H281219 2.555 4.558 13.110 -0.7448 1.5529 -0.4078 +56538TIP3 OH281220 6.081 3.021 9.600 0.1418 -0.3402 -0.5112 +56538TIP3 H181221 6.075 2.942 9.654 -0.6732 -0.8002 -1.2541 +56538TIP3 H281222 6.015 3.009 9.532 -1.4021 1.8393 0.4681 +56539TIP3 OH281223 2.991 3.442 14.821 0.6358 -0.8040 0.1112 +56539TIP3 H181224 2.971 3.457 14.913 0.1943 -1.3839 0.1213 +56539TIP3 H281225 2.916 3.479 14.774 1.9870 1.7390 -0.1964 +56540TIP3 OH281226 7.899 2.322 9.059 0.4423 -0.2684 -0.3773 +56540TIP3 H181227 7.993 2.336 9.068 0.5500 1.0076 -2.7527 +56540TIP3 H281228 7.862 2.356 9.141 2.0173 -0.7365 0.5701 +56541TIP3 OH281229 6.011 3.324 8.345 -0.3727 0.3718 0.4792 +56541TIP3 H181230 5.997 3.361 8.257 -0.8689 1.0040 0.8143 +56541TIP3 H281231 6.005 3.230 8.333 1.4190 0.3254 -0.4980 +56542TIP3 OH281232 2.926 10.583 15.464 0.3745 -0.3320 0.0541 +56542TIP3 H181233 2.949 10.571 15.557 1.0593 -0.8937 -0.1828 +56542TIP3 H281234 3.003 10.625 15.426 0.0201 0.0673 -0.2321 +56543TIP3 OH281235 2.432 5.704 9.907 0.1576 0.2825 -0.4710 +56543TIP3 H181236 2.421 5.769 9.977 0.7807 -1.9368 1.8465 +56543TIP3 H281237 2.521 5.670 9.921 0.1805 -0.4322 -2.2065 +56544TIP3 OH281238 6.405 6.914 9.347 -0.6301 0.7338 -0.1939 +56544TIP3 H181239 6.359 6.910 9.430 -0.6813 -1.6504 -0.2836 +56544TIP3 H281240 6.473 6.981 9.361 0.0319 -0.3254 2.1216 +56545TIP3 OH281241 1.672 9.651 14.496 0.2337 -0.2663 -0.1539 +56545TIP3 H181242 1.615 9.586 14.537 0.3730 -0.6663 -0.5819 +56545TIP3 H281243 1.758 9.636 14.535 0.1998 -0.1310 -0.0253 +56546TIP3 OH281244 1.326 9.179 9.121 -0.1826 -0.3287 0.6676 +56546TIP3 H181245 1.267 9.224 9.060 2.6894 2.4954 -0.3331 +56546TIP3 H281246 1.321 9.230 9.202 1.8109 0.9148 0.0915 +56547TIP3 OH281247 5.732 1.226 13.374 -0.1410 0.4119 -0.1473 +56547TIP3 H181248 5.700 1.256 13.289 -0.5172 0.8002 0.1277 +56547TIP3 H281249 5.774 1.142 13.356 -1.4403 -0.1862 -0.4885 +56548TIP3 OH281250 1.699 2.586 14.064 0.0987 0.0303 0.2339 +56548TIP3 H181251 1.608 2.580 14.093 -1.1451 0.9054 -3.0725 +56548TIP3 H281252 1.721 2.679 14.073 -0.7640 0.5839 -2.5244 +56549TIP3 OH281253 2.974 5.251 14.787 0.0082 0.1280 0.2183 +56549TIP3 H181254 2.933 5.330 14.822 -0.5041 -0.1461 0.2491 +56549TIP3 H281255 2.946 5.182 14.846 0.7605 -0.0133 0.4041 +56550TIP3 OH281256 6.376 2.381 9.356 -0.6077 0.3538 0.4806 +56550TIP3 H181257 6.386 2.471 9.387 2.7117 0.4653 -0.5488 +56550TIP3 H281258 6.436 2.330 9.409 -1.0116 -0.9247 -0.2383 +56551TIP3 OH281259 1.592 6.200 8.980 -0.4934 0.0203 0.1764 +56551TIP3 H181260 1.653 6.145 8.931 -0.0648 0.5384 0.1114 +56551TIP3 H281261 1.647 6.245 9.044 -0.8673 0.2137 0.3670 +56552TIP3 OH281262 3.470 1.205 9.302 0.2365 0.0368 -0.0006 +56552TIP3 H181263 3.530 1.130 9.299 -1.7244 -1.6339 0.6671 +56552TIP3 H281264 3.423 1.201 9.218 -2.7346 -2.0909 1.5605 +56553TIP3 OH281265 1.972 7.252 11.188 0.5016 -0.1299 0.5156 +56553TIP3 H181266 1.997 7.266 11.280 -0.5558 0.4136 0.7333 +56553TIP3 H281267 1.928 7.333 11.162 -0.0473 -0.6347 -0.1811 +56554TIP3 OH281268 5.864 7.537 14.020 0.6316 0.3404 -0.6998 +56554TIP3 H181269 5.934 7.473 14.023 -0.5288 -0.9461 0.9482 +56554TIP3 H281270 5.852 7.564 14.111 0.5282 2.3023 -1.2449 +56555TIP3 OH281271 11.350 8.016 12.096 0.3511 -0.3183 0.3287 +56555TIP3 H181272 11.311 7.960 12.029 -1.2765 0.4423 0.5842 +56555TIP3 H281273 11.435 8.041 12.061 0.1054 -1.0425 -0.8237 +56556TIP3 OH281274 7.413 1.748 11.922 0.2327 0.0381 -0.1749 +56556TIP3 H181275 7.364 1.708 11.994 -1.4192 0.6490 -0.9120 +56556TIP3 H281276 7.495 1.777 11.962 -0.2751 -0.4105 1.2670 +56557TIP3 OH281277 0.691 5.596 9.712 -0.1991 -0.3405 -0.9138 +56557TIP3 H181278 0.600 5.572 9.728 -1.4243 2.9593 -2.1741 +56557TIP3 H281279 0.728 5.522 9.663 -2.2607 -1.6129 -0.6288 +56558TIP3 OH281280 0.349 2.249 11.069 -0.1416 -0.3551 -0.3133 +56558TIP3 H181281 0.402 2.268 11.147 1.4479 -0.4110 -1.3220 +56558TIP3 H281282 0.358 2.327 11.014 1.5287 -1.5539 -1.8660 +56559TIP3 OH281283 7.434 3.594 1.709 -0.2129 -0.2968 0.3303 +56559TIP3 H181284 7.478 3.624 1.629 -0.7201 -0.5001 -0.0309 +56559TIP3 H281285 7.459 3.657 1.776 -0.8636 0.6506 -0.2985 +56560TIP3 OH281286 7.120 9.197 11.395 0.1749 -0.1374 0.4425 +56560TIP3 H181287 7.090 9.283 11.368 -0.2596 -0.7164 -1.0047 +56560TIP3 H281288 7.056 9.136 11.358 0.5638 -1.1036 1.2922 +56561TIP3 OH281289 11.160 5.038 0.085 -0.4216 -0.0286 -0.2739 +56561TIP3 H181290 11.224 5.103 0.057 -0.0015 0.4696 1.7139 +56561TIP3 H281291 11.078 5.086 0.091 0.3986 1.2659 4.0382 +56562TIP3 OH281292 10.285 8.372 13.185 -0.2955 -0.0898 -0.1901 +56562TIP3 H181293 10.253 8.298 13.236 1.6612 -1.1362 -0.3945 +56562TIP3 H281294 10.344 8.334 13.121 1.6149 1.7213 0.3878 +56563TIP3 OH281295 1.204 1.287 14.929 -0.0921 -0.4499 -0.2656 +56563TIP3 H181296 1.173 1.358 14.874 -0.0353 -0.0458 0.2164 +56563TIP3 H281297 1.295 1.311 14.951 -0.3849 -0.1634 0.7056 +56564TIP3 OH281298 1.920 9.755 21.490 0.3692 -0.4168 0.3712 +56564TIP3 H181299 2.008 9.754 21.451 1.0928 -1.0795 1.8969 +56564TIP3 H281300 1.916 9.838 21.537 1.1056 -1.3015 2.1308 +56565TIP3 OH281301 10.927 9.922 12.903 0.3124 -0.1716 -0.2373 +56565TIP3 H181302 10.947 9.856 12.837 0.9093 1.5823 -1.9022 +56565TIP3 H281303 10.927 10.005 12.855 2.0329 1.3540 2.1565 +56566TIP3 OH281304 7.721 0.712 13.454 0.2788 0.4018 -0.0546 +56566TIP3 H181305 7.660 0.755 13.514 0.0185 -0.5616 0.3913 +56566TIP3 H281306 7.689 0.734 13.367 -1.4868 -1.0693 0.1483 +56567TIP3 OH281307 11.473 5.356 12.438 0.4938 0.1574 0.5107 +56567TIP3 H181308 11.410 5.394 12.500 0.8473 -0.1378 1.0637 +56567TIP3 H281309 11.420 5.308 12.376 -0.0256 1.9990 -0.5544 +56568TIP3 OH281310 5.769 4.375 13.899 -0.3826 -0.2388 0.1203 +56568TIP3 H181311 5.763 4.434 13.825 0.1709 -0.3616 -0.0340 +56568TIP3 H281312 5.718 4.416 13.968 0.5259 0.7509 0.2271 +56569TIP3 OH281313 4.594 2.687 8.943 -0.2515 0.2799 0.2970 +56569TIP3 H181314 4.570 2.617 8.883 0.0933 0.8169 -0.4795 +56569TIP3 H281315 4.520 2.692 9.004 -0.0675 -1.0578 0.6540 +56570TIP3 OH281316 4.187 9.861 0.484 0.8136 0.3136 0.1746 +56570TIP3 H181317 4.267 9.866 0.536 1.6124 0.2564 -1.0058 +56570TIP3 H281318 4.212 9.814 0.405 -0.1014 1.2803 -0.7298 +56571TIP3 OH281319 0.362 1.270 7.950 0.0248 0.4555 0.3771 +56571TIP3 H181320 0.411 1.295 7.872 0.9870 0.3363 0.9323 +56571TIP3 H281321 0.417 1.204 7.993 -1.4061 -0.9693 0.1260 +56572TIP3 OH281322 0.756 8.320 12.985 -0.2007 0.4585 0.0041 +56572TIP3 H181323 0.703 8.341 12.908 3.6343 -2.1508 -3.8698 +56572TIP3 H281324 0.748 8.225 12.994 1.2211 0.4296 1.3262 +56573TIP3 OH281325 6.972 8.052 10.650 -0.0940 -0.0128 -0.1633 +56573TIP3 H181326 6.940 8.024 10.564 1.5559 -0.4365 -0.6714 +56573TIP3 H281327 7.054 8.004 10.661 0.4414 1.1353 1.0168 +56574TIP3 OH281328 5.121 4.288 1.554 0.4191 -0.2882 0.2129 +56574TIP3 H181329 5.155 4.302 1.643 0.0997 -2.5517 0.7761 +56574TIP3 H281330 5.028 4.270 1.567 0.5114 -1.3568 -0.4741 +56575TIP3 OH281331 11.006 6.891 21.371 0.3410 0.3852 -0.2438 +56575TIP3 H181332 11.006 6.979 21.335 -1.9947 0.6024 0.1467 +56575TIP3 H281333 11.046 6.900 21.458 -3.5048 1.9648 1.5629 +56576TIP3 OH281334 3.306 4.823 19.293 -0.1709 -0.2032 0.3325 +56576TIP3 H181335 3.320 4.842 19.200 -0.7482 -0.2836 0.2269 +56576TIP3 H281336 3.229 4.875 19.317 0.9331 1.1131 1.1909 +56577TIP3 OH281337 10.898 10.201 3.521 0.4152 -0.8057 -0.2371 +56577TIP3 H181338 10.809 10.165 3.526 0.9218 -2.1235 -0.3414 +56577TIP3 H281339 10.937 10.180 3.606 0.7632 -0.6209 -0.3516 +56578TIP3 OH281340 8.266 5.083 9.834 0.1241 -0.2318 0.0710 +56578TIP3 H181341 8.272 5.090 9.739 0.5599 0.0924 0.1161 +56578TIP3 H281342 8.199 5.146 9.860 -0.6642 -0.9823 -0.0951 +56579TIP3 OH281343 9.040 4.122 9.666 -0.0916 -0.0467 -0.4726 +56579TIP3 H181344 9.036 4.026 9.660 -1.0328 -0.0389 -0.0790 +56579TIP3 H281345 8.952 4.151 9.642 -0.3366 0.6117 1.1429 +56580TIP3 OH281346 1.768 3.764 8.059 -0.0946 -0.3472 0.2678 +56580TIP3 H181347 1.729 3.809 8.134 -1.7460 1.0919 -1.3433 +56580TIP3 H281348 1.768 3.830 7.989 0.1048 -2.0199 -1.3801 +56581TIP3 OH281349 8.204 3.232 10.863 0.1649 0.3028 0.1113 +56581TIP3 H181350 8.239 3.297 10.925 -1.4942 0.8658 0.5271 +56581TIP3 H281351 8.280 3.203 10.813 1.1234 1.8323 0.6033 +56582TIP3 OH281352 0.883 9.077 14.487 -0.0356 -1.1331 -0.1084 +56582TIP3 H181353 0.936 9.136 14.541 -2.3997 0.4322 0.6437 +56582TIP3 H281354 0.921 9.085 14.399 0.1826 0.9450 0.1300 +56583TIP3 OH281355 8.202 9.190 2.240 0.1088 -0.4722 0.1309 +56583TIP3 H181356 8.186 9.262 2.300 0.2279 -1.1292 0.9609 +56583TIP3 H281357 8.292 9.203 2.210 -0.2444 0.3619 -0.6302 +56584TIP3 OH281358 4.794 8.731 11.201 0.1105 -0.0236 -0.3113 +56584TIP3 H181359 4.836 8.810 11.233 3.2480 -0.9635 -1.6814 +56584TIP3 H281360 4.703 8.756 11.186 0.2125 2.3748 2.2237 +56585TIP3 OH281361 5.492 9.405 1.112 -0.1267 0.4340 -0.3712 +56585TIP3 H181362 5.397 9.407 1.113 -0.1206 0.9420 0.8729 +56585TIP3 H281363 5.517 9.417 1.203 1.1565 1.7704 -0.8609 +56586TIP3 OH281364 3.611 1.357 13.802 -0.1091 -0.3625 0.0934 +56586TIP3 H181365 3.647 1.272 13.778 0.3282 -0.3713 0.7468 +56586TIP3 H281366 3.526 1.337 13.841 -1.2682 -0.2770 -2.2477 +56587TIP3 OH281367 8.667 3.941 16.254 -0.5450 0.2239 -0.3105 +56587TIP3 H181368 8.658 3.881 16.180 0.1742 0.9581 -1.0198 +56587TIP3 H281369 8.627 4.023 16.223 -1.0566 0.2778 0.4569 +56588TIP3 OH281370 10.544 1.853 10.865 0.2582 0.0612 -0.0469 +56588TIP3 H181371 10.516 1.890 10.948 -1.4107 1.1409 -1.0277 +56588TIP3 H281372 10.634 1.883 10.854 -0.0780 1.3551 0.5813 +56589TIP3 OH281373 10.988 10.452 8.759 0.4332 0.4718 0.2649 +56589TIP3 H181374 10.942 10.458 8.676 0.0155 -0.6968 0.3992 +56589TIP3 H281375 11.000 10.543 8.787 -1.1066 0.8234 -0.1471 +56590TIP3 OH281376 7.855 7.709 10.365 0.0201 0.0475 0.3122 +56590TIP3 H181377 7.863 7.719 10.271 0.2171 1.7278 0.4736 +56590TIP3 H281378 7.929 7.654 10.390 1.2722 1.4133 -0.2631 +56591TIP3 OH281379 3.649 6.883 2.452 0.3220 0.3126 -0.2757 +56591TIP3 H181380 3.596 6.863 2.529 0.6366 0.1532 -0.0965 +56591TIP3 H281381 3.737 6.895 2.486 0.5598 -0.2482 -0.6665 +56592TIP3 OH281382 5.200 4.094 14.603 0.0378 0.1800 -0.6055 +56592TIP3 H181383 5.126 4.035 14.589 -1.5836 1.3715 2.0706 +56592TIP3 H281384 5.276 4.036 14.612 -1.3892 -1.5536 1.3923 +56593TIP3 OH281385 4.868 6.637 11.652 -0.7233 0.4303 0.3350 +56593TIP3 H181386 4.811 6.709 11.624 -0.9204 -0.2081 -1.0208 +56593TIP3 H281387 4.828 6.559 11.613 0.1915 -0.2405 0.7044 +56594TIP3 OH281388 8.247 6.513 14.376 -0.6708 0.0966 0.3763 +56594TIP3 H181389 8.173 6.534 14.319 0.1442 0.1749 -0.6827 +56594TIP3 H281390 8.287 6.436 14.335 1.3522 1.5536 -0.5850 +56595TIP3 OH281391 7.628 10.941 9.518 0.1837 0.4235 0.3114 +56595TIP3 H181392 7.677 10.994 9.455 -1.0885 1.2736 -0.0102 +56595TIP3 H281393 7.576 11.004 9.567 0.3302 -0.3380 1.4841 +56596TIP3 OH281394 0.716 2.098 15.125 -0.5318 -0.0667 0.2289 +56596TIP3 H181395 0.694 2.147 15.204 1.1618 0.3059 0.5212 +56596TIP3 H281396 0.707 2.161 15.054 1.1855 0.5882 0.5484 +56597TIP3 OH281397 0.206 8.003 11.290 -0.7268 0.0392 0.2491 +56597TIP3 H181398 0.301 7.989 11.291 -0.8082 -0.5358 0.2935 +56597TIP3 H281399 0.195 8.093 11.321 -0.1570 0.3469 -0.4137 +56598TIP3 OH281400 11.492 11.151 9.718 -0.0687 0.5357 -0.1383 +56598TIP3 H181401 11.436 11.201 9.777 -0.1687 1.6077 -1.1205 +56598TIP3 H281402 11.581 11.171 9.747 -0.0648 2.0828 -1.1124 +56599TIP3 OH281403 7.576 0.860 11.302 -0.5909 0.0620 0.2880 +56599TIP3 H181404 7.517 0.802 11.350 -0.5002 -0.5555 -0.3253 +56599TIP3 H281405 7.588 0.817 11.217 0.9471 0.0348 0.4890 +56600TIP3 OH281406 9.462 10.279 11.179 0.7769 -0.1900 -0.1963 +56600TIP3 H181407 9.388 10.228 11.150 -3.2882 3.4658 2.4589 +56600TIP3 H281408 9.478 10.342 11.109 0.0646 0.1957 -0.0139 +56601TIP3 OH281409 7.041 7.743 13.411 -0.0415 0.1899 0.2147 +56601TIP3 H181410 6.991 7.724 13.331 0.9236 -0.4656 -0.2457 +56601TIP3 H281411 7.006 7.682 13.476 1.0306 -1.2241 -0.4691 +56602TIP3 OH281412 11.673 10.978 10.889 0.0894 0.0753 0.0285 +56602TIP3 H181413 11.653 10.888 10.861 2.1364 -0.5266 0.3489 +56602TIP3 H281414 11.681 10.972 10.984 0.7630 0.4659 0.0020 +56603TIP3 OH281415 8.388 6.572 10.220 -0.5891 -0.2114 0.0548 +56603TIP3 H181416 8.337 6.506 10.267 -0.9749 -0.9945 -1.4175 +56603TIP3 H281417 8.393 6.539 10.130 1.9323 0.1908 -0.0076 +56604TIP3 OH281418 11.022 7.089 7.637 0.0591 0.0900 -0.1362 +56604TIP3 H181419 11.071 7.130 7.567 -0.1830 -0.6897 -0.7833 +56604TIP3 H281420 10.942 7.057 7.595 0.4758 -1.5133 0.2038 +56605TIP3 OH281421 3.795 10.918 14.518 -0.3199 -0.5113 -0.2572 +56605TIP3 H181422 3.848 10.879 14.449 0.8921 2.1219 -0.9266 +56605TIP3 H281423 3.858 10.954 14.580 -1.3486 0.1520 0.4487 +56606TIP3 OH281424 9.016 7.934 13.225 -0.1198 0.2502 0.5171 +56606TIP3 H181425 9.103 7.922 13.263 -0.0201 1.9622 0.9078 +56606TIP3 H281426 9.031 7.986 13.147 -0.6991 -0.3666 -0.0129 +56607TIP3 OH281427 4.919 3.960 22.897 -0.0989 -0.1032 0.0813 +56607TIP3 H181428 4.863 4.020 22.847 -0.3771 -0.9714 -0.6730 +56607TIP3 H281429 5.007 3.976 22.863 -0.4326 -1.4958 -1.5638 +56608TIP3 OH281430 11.293 6.780 11.133 -0.5728 0.1086 -0.4404 +56608TIP3 H181431 11.324 6.715 11.070 -2.0077 -0.6762 -0.3837 +56608TIP3 H281432 11.283 6.860 11.082 1.6175 0.4549 -0.4258 +56609TIP3 OH281433 3.683 10.012 23.459 0.6774 0.0158 -0.5934 +56609TIP3 H181434 3.739 10.058 23.521 -0.4321 -0.2089 0.6254 +56609TIP3 H281435 3.624 10.079 23.425 0.7520 -0.0213 -0.8026 +56610TIP3 OH281436 0.303 8.735 8.797 -0.2951 -0.3643 0.2363 +56610TIP3 H181437 0.251 8.743 8.877 0.5760 -0.1208 0.7888 +56610TIP3 H281438 0.240 8.746 8.726 -1.2215 -1.3783 0.8737 +56611TIP3 OH281439 8.325 2.052 9.212 -0.1480 0.1929 0.0891 +56611TIP3 H181440 8.337 1.959 9.232 2.5554 0.5072 0.3912 +56611TIP3 H281441 8.246 2.077 9.259 -0.5713 -1.8001 0.5211 +56612TIP3 OH281442 10.065 1.496 21.610 0.1187 0.0941 0.3152 +56612TIP3 H181443 10.009 1.545 21.549 0.4232 0.1918 0.1159 +56612TIP3 H281444 10.026 1.408 21.612 -1.1379 0.6307 1.5663 +56613TIP3 OH281445 2.953 10.598 14.425 -0.1864 0.1116 0.2598 +56613TIP3 H181446 2.862 10.569 14.431 -0.0237 -0.5245 -0.2306 +56613TIP3 H281447 3.003 10.518 14.410 0.3784 0.5350 -0.1762 +56614TIP3 OH281448 6.789 3.212 12.877 -0.0298 0.4416 0.4897 +56614TIP3 H181449 6.756 3.196 12.788 0.1316 -0.0827 0.5202 +56614TIP3 H281450 6.714 3.249 12.924 -0.3236 0.0711 0.3237 +56615TIP3 OH281451 0.597 0.601 10.145 -0.4956 -0.6913 0.5641 +56615TIP3 H181452 0.560 0.683 10.181 -0.1879 -0.9427 1.4938 +56615TIP3 H281453 0.673 0.584 10.200 0.6780 -0.4992 -0.9540 +56616TIP3 OH281454 0.229 3.232 14.438 0.2899 -0.4701 -0.0639 +56616TIP3 H181455 0.159 3.168 14.450 1.3215 -1.5087 0.7058 +56616TIP3 H281456 0.203 3.306 14.492 0.5014 -1.4858 1.5234 +56617TIP3 OH281457 4.572 9.594 14.091 0.3605 0.2699 -0.0373 +56617TIP3 H181458 4.647 9.601 14.149 0.8827 -0.2565 -0.6264 +56617TIP3 H281459 4.546 9.684 14.073 2.1301 0.5534 -1.4423 +56618TIP3 OH281460 8.942 1.673 9.097 0.2589 0.3171 -0.5527 +56618TIP3 H181461 8.938 1.637 9.186 1.7342 -0.8038 -0.9199 +56618TIP3 H281462 8.859 1.645 9.057 -0.2068 0.4236 0.3100 +56619TIP3 OH281463 8.573 8.474 10.476 0.2212 -0.0095 0.0225 +56619TIP3 H181464 8.566 8.547 10.539 1.3544 -0.5270 0.7702 +56619TIP3 H281465 8.491 8.478 10.427 -0.5147 0.6933 1.2396 +56620TIP3 OH281466 1.602 1.040 10.190 0.8014 -0.0412 -0.2539 +56620TIP3 H181467 1.636 0.998 10.269 2.0641 0.1064 -0.6944 +56620TIP3 H281468 1.639 0.989 10.118 -0.1854 -0.0603 -0.7683 +56621TIP3 OH281469 5.511 0.816 12.967 -0.6005 0.0946 -0.0535 +56621TIP3 H181470 5.574 0.856 12.907 1.3258 0.7554 2.2745 +56621TIP3 H281471 5.470 0.890 13.011 -0.0659 -0.3856 1.2977 +56622TIP3 OH281472 2.404 5.932 12.787 0.6395 0.3307 0.4620 +56622TIP3 H181473 2.442 5.928 12.699 0.0680 0.2513 0.2101 +56622TIP3 H281474 2.453 5.869 12.838 0.5820 -0.0615 0.0371 +56623TIP3 OH281475 3.966 8.021 8.785 -0.6257 -0.5327 -0.4528 +56623TIP3 H181476 3.954 7.928 8.765 -2.1819 -0.6974 1.0220 +56623TIP3 H281477 4.056 8.027 8.817 -0.2249 -1.3565 -1.3548 +56624TIP3 OH281478 10.354 3.503 14.213 0.0313 0.3075 -0.8697 +56624TIP3 H181479 10.275 3.473 14.258 -0.1702 0.0252 -1.3911 +56624TIP3 H281480 10.325 3.517 14.122 0.6313 -0.0483 -1.1254 +56625TIP3 OH281481 4.585 9.041 15.066 0.0526 -0.1218 -0.3102 +56625TIP3 H181482 4.669 9.055 15.109 -0.2172 1.1393 -0.1537 +56625TIP3 H281483 4.567 9.124 15.021 0.3920 -1.4083 -3.0229 +56626TIP3 OH281484 9.627 4.914 11.871 0.6155 -0.2419 -0.3539 +56626TIP3 H181485 9.599 4.999 11.838 -1.4199 -1.9549 -3.4816 +56626TIP3 H281486 9.579 4.850 11.818 2.5898 -3.3913 1.3378 +56627TIP3 OH281487 4.266 9.872 15.801 0.3818 -0.1043 -0.3798 +56627TIP3 H181488 4.360 9.887 15.788 0.4557 -0.3418 -0.1116 +56627TIP3 H281489 4.225 9.916 15.726 0.7159 -0.1355 -0.5847 +56628TIP3 OH281490 8.346 10.456 13.376 0.0656 0.4501 0.1346 +56628TIP3 H181491 8.282 10.416 13.317 1.9791 -1.5327 -0.6939 +56628TIP3 H281492 8.303 10.453 13.462 -0.3041 -2.6029 -0.0411 +56629TIP3 OH281493 9.918 4.160 11.740 -0.3070 -0.7719 -0.2330 +56629TIP3 H181494 9.833 4.131 11.708 -0.5505 -0.0472 -0.2549 +56629TIP3 H281495 9.979 4.138 11.670 -0.6735 -0.1419 -0.7579 +56630TIP3 OH281496 3.578 8.966 11.509 -0.4264 -0.2345 0.3716 +56630TIP3 H181497 3.495 8.965 11.462 -1.1989 0.4514 1.6576 +56630TIP3 H281498 3.592 8.875 11.536 -0.3711 -0.4878 -0.4965 +56631TIP3 OH281499 3.277 7.133 15.248 0.6924 0.2584 -0.9144 +56631TIP3 H181500 3.297 7.158 15.338 0.7916 0.0816 -0.8855 +56631TIP3 H281501 3.196 7.083 15.254 0.6133 0.3829 -0.9433 +56632TIP3 OH281502 4.412 8.039 14.840 -0.1411 0.0589 0.5433 +56632TIP3 H181503 4.440 7.954 14.806 0.8838 0.4977 0.2467 +56632TIP3 H281504 4.323 8.024 14.872 -0.7832 -0.6277 -1.3991 +56633TIP3 OH281505 4.511 1.427 9.980 -0.0786 0.3700 0.6459 +56633TIP3 H181506 4.469 1.370 10.045 -0.6284 0.6348 0.5268 +56633TIP3 H281507 4.571 1.369 9.933 -1.7807 -0.5246 -0.5517 +56634TIP3 OH281508 8.577 6.166 10.021 0.0024 0.0791 0.4989 +56634TIP3 H181509 8.637 6.128 9.958 -0.6267 0.5828 -0.4229 +56634TIP3 H281510 8.510 6.098 10.035 0.3773 -0.2017 0.9764 +56635TIP3 OH281511 7.996 9.762 14.734 -0.3757 0.1910 -0.1389 +56635TIP3 H181512 8.022 9.793 14.647 -2.3693 0.5453 -0.6516 +56635TIP3 H281513 8.007 9.839 14.790 -1.2271 0.6194 -0.5438 +56636TIP3 OH281514 6.049 8.517 16.273 0.3416 0.4395 0.4781 +56636TIP3 H181515 5.979 8.581 16.288 1.6645 2.1363 -0.3372 +56636TIP3 H281516 6.002 8.435 16.258 -1.3940 0.9781 2.3525 +56637TIP3 OH281517 9.909 7.969 14.523 0.0135 0.5991 -0.3911 +56637TIP3 H181518 9.908 7.944 14.615 0.8252 0.4596 -0.4151 +56637TIP3 H281519 9.939 8.060 14.523 -0.1795 0.6633 -0.5037 +56638TIP3 OH281520 8.838 8.365 9.225 -0.1773 -0.0597 -0.0519 +56638TIP3 H181521 8.887 8.291 9.261 -0.2764 0.3307 0.9075 +56638TIP3 H281522 8.771 8.384 9.291 0.1702 1.2064 -0.0315 +56639TIP3 OH281523 2.240 1.102 9.402 0.5389 0.0788 0.2798 +56639TIP3 H181524 2.239 1.047 9.324 -0.1407 0.3086 0.1205 +56639TIP3 H281525 2.315 1.159 9.391 -1.0066 1.8976 -1.4757 +56640TIP3 OH281526 5.897 1.348 12.012 -0.2745 0.0780 -0.3133 +56640TIP3 H181527 5.855 1.380 12.092 -1.4485 -0.5818 -0.6427 +56640TIP3 H281528 5.943 1.425 11.977 0.3424 0.3591 1.0166 +56641TIP3 OH281529 3.767 10.337 11.801 0.5270 1.0751 0.0089 +56641TIP3 H181530 3.855 10.318 11.768 1.0204 3.2229 -0.0656 +56641TIP3 H281531 3.713 10.266 11.767 1.9569 0.4967 -1.1644 +56642TIP3 OH281532 6.174 7.354 15.513 -0.0162 0.2301 -0.2924 +56642TIP3 H181533 6.145 7.408 15.439 3.4027 0.7239 -1.4494 +56642TIP3 H281534 6.171 7.414 15.589 -0.0822 0.8558 -0.7797 +56643TIP3 OH281535 0.238 3.020 0.692 -0.6226 0.3642 0.1584 +56643TIP3 H181536 0.333 3.028 0.683 -0.5795 -1.4138 -1.7229 +56643TIP3 H281537 0.203 3.101 0.654 0.1253 0.7330 0.2513 +56644TIP3 OH281538 4.593 10.494 15.022 0.4529 -0.2886 -0.0936 +56644TIP3 H181539 4.559 10.501 14.933 0.3948 0.2662 -0.0305 +56644TIP3 H281540 4.627 10.404 15.028 -0.7409 -0.7717 -0.2390 +56645TIP3 OH281541 1.374 1.440 11.002 0.1913 -0.4380 0.6048 +56645TIP3 H181542 1.392 1.497 11.076 0.5061 0.6607 -0.2915 +56645TIP3 H281543 1.328 1.496 10.939 -0.5671 -1.4889 0.1813 +56646TIP3 OH281544 11.235 0.144 13.242 -0.5398 -0.3684 0.9874 +56646TIP3 H181545 11.271 0.118 13.157 1.2704 1.8257 0.9742 +56646TIP3 H281546 11.181 0.070 13.269 -2.5517 -0.5221 -2.7740 +56647TIP3 OH281547 6.814 6.896 11.446 -0.1012 0.1126 0.3393 +56647TIP3 H181548 6.834 6.808 11.479 1.2245 0.8587 1.6374 +56647TIP3 H281549 6.829 6.954 11.521 1.2826 1.6890 -1.0709 +56648TIP3 OH281550 0.936 2.083 14.820 -0.5767 0.7776 0.0750 +56648TIP3 H181551 0.859 2.117 14.776 -0.7812 1.3552 0.8548 +56648TIP3 H281552 0.908 2.068 14.910 0.7201 2.9648 0.9208 +56649TIP3 OH281553 1.630 8.412 14.180 -0.7832 0.1649 -0.2931 +56649TIP3 H181554 1.548 8.383 14.141 -1.4713 1.8413 -0.1721 +56649TIP3 H281555 1.621 8.507 14.188 1.0222 0.3477 0.0700 +56650TIP3 OH281556 8.533 10.832 14.199 -0.7131 -0.5425 -0.3706 +56650TIP3 H181557 8.464 10.883 14.156 -0.8504 0.2854 0.7941 +56650TIP3 H281558 8.519 10.847 14.293 0.7229 -0.7971 -0.0962 +56651TIP3 OH281559 7.267 4.383 11.581 -0.2947 -0.3050 -0.0647 +56651TIP3 H181560 7.332 4.451 11.596 -0.8059 0.3395 -0.6874 +56651TIP3 H281561 7.185 4.431 11.568 -0.9490 -1.1031 0.9383 +56652TIP3 OH281562 1.281 6.971 3.136 0.1645 -0.3318 0.1744 +56652TIP3 H181563 1.333 6.981 3.057 0.3489 -1.2198 0.1774 +56652TIP3 H281564 1.208 6.914 3.110 -0.5680 0.5296 0.2832 +56653TIP3 OH281565 2.950 8.499 9.413 0.2854 -0.2311 0.0318 +56653TIP3 H181566 2.870 8.519 9.462 0.4222 0.1648 0.1011 +56653TIP3 H281567 2.932 8.528 9.324 0.3128 -0.2373 0.0244 +56654TIP3 OH281568 3.467 1.286 11.827 -0.2278 0.1077 -0.0700 +56654TIP3 H181569 3.377 1.313 11.843 0.1796 0.6307 1.4969 +56654TIP3 H281570 3.503 1.353 11.770 -0.0715 1.3982 1.4707 +56655TIP3 OH281571 6.549 7.689 14.917 0.0666 0.3411 0.3130 +56655TIP3 H181572 6.543 7.784 14.928 0.9486 0.5622 -0.8718 +56655TIP3 H281573 6.486 7.668 14.849 -0.2558 0.0479 0.6980 +56656TIP3 OH281574 6.192 8.797 18.802 -0.5958 0.1819 0.0675 +56656TIP3 H181575 6.265 8.833 18.852 -0.2716 -2.3648 1.6098 +56656TIP3 H281576 6.115 8.842 18.838 -0.1475 0.0028 1.3106 +56657TIP3 OH281577 9.664 0.582 15.978 -0.2457 0.3461 -0.3987 +56657TIP3 H181578 9.757 0.590 16.000 -0.6138 -1.2155 2.0562 +56657TIP3 H281579 9.650 0.651 15.912 2.0772 2.3277 0.9880 +56658TIP3 OH281580 5.282 10.363 21.598 0.2285 0.1333 -0.6566 +56658TIP3 H181581 5.235 10.422 21.539 3.1887 2.0422 -1.3326 +56658TIP3 H281582 5.273 10.404 21.684 -1.1206 -0.7308 -0.3560 +56659TIP3 OH281583 2.931 9.525 12.124 0.1706 -0.4963 -0.1243 +56659TIP3 H181584 2.917 9.563 12.211 -0.7831 -1.8536 0.3515 +56659TIP3 H281585 2.915 9.431 12.136 2.0271 -1.0330 -1.3342 +56660TIP3 OH281586 2.923 6.348 10.649 -0.2136 0.3562 -0.1300 +56660TIP3 H181587 2.951 6.299 10.572 -0.8205 -0.4731 0.1608 +56660TIP3 H281588 2.956 6.297 10.723 -0.9671 0.3064 0.1796 +56661TIP3 OH281589 3.856 8.490 11.731 -0.0108 0.7435 -0.1571 +56661TIP3 H181590 3.882 8.496 11.639 2.5621 -1.0340 0.3537 +56661TIP3 H281591 3.928 8.531 11.779 0.1092 -0.9097 1.1727 +56662TIP3 OH281592 6.155 6.047 12.195 -0.4000 -0.5946 0.2769 +56662TIP3 H181593 6.189 6.027 12.108 -2.0435 2.4413 -1.2087 +56662TIP3 H281594 6.233 6.061 12.249 0.6391 -0.6439 -1.1802 +56663TIP3 OH281595 7.608 10.621 10.383 0.5185 -0.3945 0.1648 +56663TIP3 H181596 7.689 10.616 10.433 -0.7652 0.1459 2.4467 +56663TIP3 H281597 7.575 10.709 10.400 -1.1322 -1.0080 0.3198 +56664TIP3 OH281598 8.846 1.881 11.498 0.2472 -0.0646 0.1120 +56664TIP3 H181599 8.901 1.959 11.503 -0.4026 0.3805 0.3518 +56664TIP3 H281600 8.888 1.819 11.557 0.7875 0.0888 -0.1056 +56665TIP3 OH281601 1.514 9.348 23.293 -0.3522 0.3487 0.0816 +56665TIP3 H181602 1.454 9.378 23.361 0.6423 0.2081 1.0647 +56665TIP3 H281603 1.474 9.268 23.258 -1.1722 0.7613 0.0684 +56666TIP3 OH281604 3.286 3.320 7.973 0.2225 0.0316 -0.7113 +56666TIP3 H181605 3.350 3.390 7.963 -1.0629 1.0434 -2.4311 +56666TIP3 H281606 3.338 3.239 7.968 1.5823 0.8280 0.0729 +56667TIP3 OH281607 1.791 9.973 13.534 -0.1620 -0.0596 0.1498 +56667TIP3 H181608 1.701 9.941 13.536 0.3614 -1.7074 -0.8371 +56667TIP3 H281609 1.788 10.050 13.476 -1.0411 0.3527 0.7277 +56668TIP3 OH281610 4.314 1.910 9.609 0.6043 0.4715 0.6742 +56668TIP3 H181611 4.372 1.879 9.679 0.5533 -1.8842 -0.2277 +56668TIP3 H281612 4.228 1.872 9.630 0.9631 -1.8138 -1.4851 +56669TIP3 OH281613 9.550 2.345 11.984 0.8311 0.1276 0.4737 +56669TIP3 H181614 9.609 2.306 11.920 0.4950 0.0724 0.1900 +56669TIP3 H281615 9.505 2.271 12.024 3.4265 -0.1411 3.2419 +56670TIP3 OH281616 8.394 0.456 13.710 -0.0514 0.0938 -0.7491 +56670TIP3 H181617 8.457 0.516 13.669 0.5433 -0.8805 -1.3159 +56670TIP3 H281618 8.309 0.494 13.690 0.3112 2.5673 1.7704 +56671TIP3 OH281619 6.046 10.299 14.482 0.2351 -0.6259 0.2287 +56671TIP3 H181620 6.032 10.248 14.562 -0.0507 -1.6048 -0.4321 +56671TIP3 H281621 6.015 10.242 14.411 2.4134 -0.6545 -0.7834 +56672TIP3 OH281622 4.566 1.741 21.280 0.7807 0.3026 -0.1485 +56672TIP3 H181623 4.516 1.808 21.326 -0.8191 -1.1567 0.3437 +56672TIP3 H281624 4.506 1.667 21.273 1.5850 -0.2147 -2.9413 +56673TIP3 OH281625 1.473 7.309 2.323 -0.2785 0.1466 -0.7905 +56673TIP3 H181626 1.552 7.345 2.283 0.5004 0.0336 0.5793 +56673TIP3 H281627 1.401 7.347 2.272 0.6136 1.0769 -1.4060 +56674TIP3 OH281628 0.246 11.072 7.952 0.3742 -0.1836 -0.0006 +56674TIP3 H181629 0.301 11.137 7.996 -1.4640 0.6841 1.1245 +56674TIP3 H281630 0.239 11.000 8.015 -2.0392 0.9427 1.1218 +56675TIP3 OH281631 6.152 10.110 12.386 -0.0818 0.3567 -0.2138 +56675TIP3 H181632 6.061 10.085 12.372 -0.7243 0.3382 3.1917 +56675TIP3 H281633 6.201 10.057 12.323 -2.2886 -0.6847 -1.1665 +56676TIP3 OH281634 6.074 10.599 16.706 -0.8147 0.5786 0.0211 +56676TIP3 H181635 6.049 10.682 16.665 -0.3991 -0.1434 -1.7991 +56676TIP3 H281636 6.088 10.539 16.632 1.6755 -0.3199 1.1168 +56677TIP3 OH281637 7.683 8.737 8.717 0.1799 -0.2693 0.7892 +56677TIP3 H181638 7.696 8.714 8.810 -1.9600 -1.3912 0.8612 +56677TIP3 H281639 7.702 8.656 8.670 -0.2476 -0.1279 0.3764 +56678TIP3 OH281640 11.581 10.907 10.201 0.8905 -0.2906 -0.2065 +56678TIP3 H181641 11.575 10.927 10.295 0.7177 -0.1201 -0.2528 +56678TIP3 H281642 11.674 10.905 10.183 0.9132 0.1657 -0.1351 +56679TIP3 OH281643 4.312 6.745 15.328 -0.3115 0.5017 0.3853 +56679TIP3 H181644 4.242 6.688 15.296 -1.1548 1.9778 -0.4791 +56679TIP3 H281645 4.310 6.734 15.423 0.0272 -1.4112 0.2213 +56680TIP3 OH281646 6.672 5.949 2.152 -0.4278 0.2061 0.2957 +56680TIP3 H181647 6.713 6.025 2.193 2.0080 0.6661 -2.6074 +56680TIP3 H281648 6.641 5.981 2.067 0.1195 -1.8400 -0.7675 +56681TIP3 OH281649 11.260 8.334 12.892 -0.1525 -0.3564 0.0655 +56681TIP3 H181650 11.279 8.343 12.986 0.2161 -1.2229 0.0786 +56681TIP3 H281651 11.187 8.273 12.888 -0.3006 -0.1626 -0.2048 +56682TIP3 OH281652 8.695 9.116 2.210 -0.0548 0.5674 -0.2608 +56682TIP3 H181653 8.644 9.152 2.283 -0.7096 1.5676 -1.1743 +56682TIP3 H281654 8.750 9.189 2.182 0.0669 0.2439 -0.8760 +56683TIP3 OH281655 11.418 4.416 9.142 0.2828 -0.2703 0.0472 +56683TIP3 H181656 11.420 4.337 9.195 0.6398 0.5776 1.3339 +56683TIP3 H281657 11.370 4.480 9.194 -0.8943 0.0941 -1.3988 +56684TIP3 OH281658 2.622 10.794 11.619 -0.2921 0.1826 -0.2219 +56684TIP3 H181659 2.686 10.821 11.684 0.9342 0.3411 -1.4552 +56684TIP3 H281660 2.634 10.855 11.546 -1.3926 -0.2024 -0.7543 +56685TIP3 OH281661 7.817 7.877 12.216 -0.6973 -0.4697 -0.0947 +56685TIP3 H181662 7.811 7.972 12.222 1.2522 -0.2297 -0.9849 +56685TIP3 H281663 7.832 7.847 12.305 -1.1582 0.0837 0.1671 +56686TIP3 OH281664 6.007 5.275 8.951 0.0138 0.7150 -0.3243 +56686TIP3 H181665 5.990 5.369 8.954 -0.5940 0.5893 0.3620 +56686TIP3 H281666 5.932 5.238 8.906 1.0882 0.7295 -2.2206 +56687TIP3 OH281667 3.917 4.193 13.854 -0.5610 0.1747 -0.6401 +56687TIP3 H181668 3.994 4.208 13.798 -0.5498 1.2449 -0.3675 +56687TIP3 H281669 3.842 4.213 13.798 -0.6055 -0.1174 -0.6829 +56688TIP3 OH281670 1.847 9.218 21.980 0.4784 0.2685 0.1977 +56688TIP3 H181671 1.780 9.267 21.932 -0.3052 1.5500 2.4442 +56688TIP3 H281672 1.917 9.282 21.994 0.7177 -0.1074 0.7087 +56689TIP3 OH281673 8.972 7.508 13.339 0.3165 -0.4433 -0.0770 +56689TIP3 H181674 9.022 7.571 13.392 -0.7229 -0.8846 1.5069 +56689TIP3 H281675 8.901 7.560 13.301 0.7772 -0.2212 -0.6394 +56690TIP3 OH281676 0.319 4.038 10.333 -0.3188 -0.4087 0.5151 +56690TIP3 H181677 0.318 4.134 10.331 1.7123 -0.3047 1.5829 +56690TIP3 H281678 0.397 4.016 10.385 -0.4197 -2.6533 -0.1775 +56691TIP3 OH281679 5.202 5.828 12.289 0.4274 0.2677 -0.4856 +56691TIP3 H181680 5.190 5.887 12.364 -0.1788 -1.3623 0.7666 +56691TIP3 H281681 5.261 5.760 12.322 -0.3409 -0.8132 -1.2625 +56692TIP3 OH281682 3.873 11.526 16.275 0.5178 -0.2950 0.2048 +56692TIP3 H181683 3.931 11.459 16.311 1.1387 0.5745 0.8771 +56692TIP3 H281684 3.931 11.598 16.252 -0.2567 0.4759 0.6056 +56693TIP3 OH281685 9.641 6.118 13.138 -0.1427 0.1423 -0.3598 +56693TIP3 H181686 9.722 6.113 13.189 -0.8797 -2.1385 0.7144 +56693TIP3 H281687 9.584 6.176 13.189 0.0328 -0.0553 0.0657 +56694TIP3 OH281688 2.051 2.872 10.350 0.0649 0.2434 -0.3544 +56694TIP3 H181689 2.141 2.843 10.366 -0.0365 0.1191 0.0114 +56694TIP3 H281690 2.053 2.912 10.263 0.4339 0.0755 -0.4238 +56695TIP3 OH281691 4.138 0.723 9.390 -0.8987 0.1666 0.2169 +56695TIP3 H181692 4.088 0.766 9.321 -3.1504 -0.5714 1.2865 +56695TIP3 H281693 4.198 0.791 9.422 -1.3546 1.1730 -0.9828 +56696TIP3 OH281694 4.910 7.445 19.856 0.1517 -0.3561 0.1914 +56696TIP3 H181695 4.820 7.455 19.826 -0.2825 -3.0550 0.4222 +56696TIP3 H281696 4.904 7.389 19.933 2.1132 -1.6629 -0.5403 +56697TIP3 OH281697 1.577 2.265 9.540 -0.1135 0.0087 -0.4688 +56697TIP3 H181698 1.499 2.211 9.532 -1.3645 1.8380 -1.2422 +56697TIP3 H281699 1.586 2.307 9.454 0.5700 1.3538 0.2353 +56698TIP3 OH281700 3.253 1.173 12.031 -0.3760 0.0902 0.8925 +56698TIP3 H181701 3.192 1.155 12.102 -0.2667 -0.8781 0.7591 +56698TIP3 H281702 3.323 1.225 12.071 -1.6426 1.9090 0.8762 +56699TIP3 OH281703 0.069 5.841 13.869 0.1705 0.4080 -0.1717 +56699TIP3 H181704 0.064 5.872 13.960 1.8671 1.1050 -0.2782 +56699TIP3 H281705 -0.022 5.842 13.839 -0.2782 1.5184 1.0893 +56700TIP3 OH281706 4.039 11.262 22.380 -0.4215 -0.1219 -0.2112 +56700TIP3 H181707 3.967 11.254 22.318 -1.0546 -0.9141 0.5952 +56700TIP3 H281708 4.030 11.350 22.417 -0.7558 -0.0862 -0.3779 +56701TIP3 OH281709 1.811 8.685 10.760 -0.2521 0.1322 -0.0295 +56701TIP3 H181710 1.763 8.622 10.707 -1.1713 1.0022 -0.2639 +56701TIP3 H281711 1.826 8.641 10.844 -3.7037 0.6539 1.0087 +56702TIP3 OH281712 10.564 7.932 13.500 -0.1369 0.4939 0.3880 +56702TIP3 H181713 10.585 7.953 13.409 -1.4363 2.1671 0.4383 +56702TIP3 H281714 10.623 7.987 13.552 0.0206 0.1677 0.5591 +56703TIP3 OH281715 4.984 5.822 12.676 -0.0885 0.1387 -0.1056 +56703TIP3 H181716 4.976 5.910 12.713 1.2897 0.7054 -1.0732 +56703TIP3 H281717 4.985 5.836 12.582 -0.7229 -1.0097 -0.2933 +56704TIP3 OH281718 3.046 8.644 23.219 -0.2186 0.0023 0.0929 +56704TIP3 H181719 3.099 8.711 23.263 -1.5177 0.2957 1.2886 +56704TIP3 H281720 3.075 8.561 23.258 -0.8290 0.1901 0.9732 +56705TIP3 OH281721 5.546 6.270 8.133 -0.5827 0.1258 -0.1991 +56705TIP3 H181722 5.454 6.250 8.114 -0.6956 0.4735 -0.0396 +56705TIP3 H281723 5.583 6.187 8.163 -0.6723 -0.1729 -0.9012 +56706TIP3 OH281724 5.154 5.405 11.575 0.2937 -0.9159 -0.5370 +56706TIP3 H181725 5.063 5.380 11.558 0.2559 -1.6602 0.6187 +56706TIP3 H281726 5.150 5.498 11.595 -0.1930 -0.8967 -0.7232 +56707TIP3 OH281727 5.216 5.593 13.411 -0.0765 -0.0762 -0.2196 +56707TIP3 H181728 5.245 5.680 13.384 0.2442 -0.2841 -0.5496 +56707TIP3 H281729 5.121 5.598 13.412 -0.0526 0.3544 0.0127 +56708TIP3 OH281730 6.367 4.242 11.089 0.4126 0.3398 -0.4539 +56708TIP3 H181731 6.309 4.191 11.032 0.8030 -2.1953 1.2605 +56708TIP3 H281732 6.454 4.229 11.051 0.4175 0.3859 -0.4586 +56709TIP3 OH281733 2.834 2.983 0.406 -0.1597 0.6514 -0.0714 +56709TIP3 H181734 2.822 2.888 0.417 1.3590 0.3477 -0.7456 +56709TIP3 H281735 2.750 3.021 0.433 -0.9885 -0.9166 -0.3019 +56710TIP3 OH281736 2.035 10.771 10.906 0.0688 0.7037 0.3268 +56710TIP3 H181737 2.130 10.787 10.909 0.2666 -0.3749 0.2983 +56710TIP3 H281738 2.006 10.782 10.997 -0.2339 3.4467 -0.0292 +56711TIP3 OH281739 4.738 0.368 12.689 0.0061 -0.0277 -0.1185 +56711TIP3 H181740 4.647 0.344 12.677 0.0566 -1.5880 2.0329 +56711TIP3 H281741 4.758 0.424 12.614 -2.3505 -0.5956 -1.2729 +56712TIP3 OH281742 0.967 9.611 8.981 -0.6729 0.2141 -0.1821 +56712TIP3 H181743 0.884 9.597 9.026 -0.1983 1.6167 1.2641 +56712TIP3 H281744 1.032 9.618 9.052 0.4131 0.6971 -1.1798 +56713TIP3 OH281745 8.149 3.014 14.409 -0.0664 -0.7329 -0.3627 +56713TIP3 H181746 8.172 3.009 14.316 -2.3954 -1.9568 -0.9575 +56713TIP3 H281747 8.111 3.101 14.420 -0.6372 -0.9236 -0.7886 +56714TIP3 OH281748 9.349 5.826 21.363 -0.0300 0.0611 -0.2490 +56714TIP3 H181749 9.295 5.825 21.284 0.3611 1.5629 -0.5708 +56714TIP3 H281750 9.300 5.776 21.427 -1.1871 0.2975 -0.9309 +56715TIP3 OH281751 11.181 8.242 12.151 0.5894 -0.0410 0.0132 +56715TIP3 H181752 11.219 8.154 12.150 1.6577 0.3619 1.4757 +56715TIP3 H281753 11.244 8.295 12.102 0.2862 0.0427 -0.2867 +56716TIP3 OH281754 8.707 4.341 4.351 -0.2185 0.1871 -1.0124 +56716TIP3 H181755 8.752 4.330 4.435 0.1170 -1.1770 -1.3403 +56716TIP3 H281756 8.659 4.423 4.360 -0.6312 -0.1968 0.7331 +56717TIP3 OH281757 1.625 0.909 7.703 -0.6925 0.3367 0.0513 +56717TIP3 H181758 1.571 0.950 7.771 -0.3596 -0.3792 0.7523 +56717TIP3 H281759 1.710 0.896 7.745 -0.9711 -1.6635 0.0588 +56718TIP3 OH281760 0.512 6.807 15.944 -0.4058 0.2574 0.6528 +56718TIP3 H181761 0.581 6.867 15.972 -0.5889 0.7695 0.0030 +56718TIP3 H281762 0.442 6.863 15.911 -1.7692 -0.1570 2.5946 +56719TIP3 OH281763 3.506 9.309 13.118 -0.3857 -0.4140 0.2641 +56719TIP3 H181764 3.520 9.275 13.029 2.4875 0.2035 0.3955 +56719TIP3 H281765 3.556 9.250 13.174 2.2940 2.1170 0.7984 +56720TIP3 OH281766 11.482 10.288 2.538 -0.2668 -0.3999 -0.0965 +56720TIP3 H181767 11.387 10.295 2.548 -0.4860 0.9770 -2.4616 +56720TIP3 H281768 11.495 10.214 2.479 -0.0615 0.8980 -1.7228 +56721TIP3 OH281769 0.525 8.418 22.195 0.5832 0.1369 -0.0124 +56721TIP3 H181770 0.589 8.484 22.167 2.0059 -0.8997 0.6853 +56721TIP3 H281771 0.568 8.334 22.177 -0.5122 -0.5802 0.6323 +56722TIP3 OH281772 11.424 11.518 12.803 -0.1811 0.3182 0.3035 +56722TIP3 H181773 11.418 11.431 12.843 -2.0848 0.3305 0.1077 +56722TIP3 H281774 11.334 11.541 12.782 0.4725 1.5969 -1.2628 +56723TIP3 OH281775 7.407 4.547 8.861 0.3157 0.2098 -0.1072 +56723TIP3 H181776 7.338 4.539 8.796 0.5649 -1.6885 -0.1949 +56723TIP3 H281777 7.488 4.526 8.814 0.5853 -0.4388 0.6150 +56724TIP3 OH281778 4.473 6.226 0.772 0.0012 0.4095 0.0156 +56724TIP3 H181779 4.538 6.158 0.757 -1.6749 -1.1330 -0.5729 +56724TIP3 H281780 4.492 6.293 0.706 -0.0593 -0.8393 -1.3009 +56725TIP3 OH281781 3.716 5.873 13.749 0.3684 0.3537 -0.0139 +56725TIP3 H181782 3.690 5.785 13.779 -2.1826 0.6065 -1.1867 +56725TIP3 H281783 3.752 5.858 13.662 0.1692 0.4215 -0.1101 +56726TIP3 OH281784 0.504 10.705 8.197 -0.1478 -0.1513 0.0066 +56726TIP3 H181785 0.574 10.686 8.260 0.0575 -0.0547 -0.1917 +56726TIP3 H281786 0.513 10.639 8.129 -0.3333 -0.2195 0.0464 +56727TIP3 OH281787 3.603 2.324 13.821 0.5109 0.1621 -0.2933 +56727TIP3 H181788 3.692 2.291 13.812 -0.5126 -2.9764 -0.2603 +56727TIP3 H281789 3.570 2.282 13.901 -1.6824 -0.6666 -1.5408 +56728TIP3 OH281790 10.834 6.501 14.389 -0.1144 -0.0327 0.3536 +56728TIP3 H181791 10.813 6.505 14.296 -3.1773 2.6651 0.9506 +56728TIP3 H281792 10.917 6.547 14.398 -0.5367 1.0319 -0.9259 +56729TIP3 OH281793 9.120 2.609 4.103 -0.4085 0.3179 0.3292 +56729TIP3 H181794 9.026 2.617 4.119 -0.6699 -0.1397 -0.8766 +56729TIP3 H281795 9.127 2.555 4.025 0.9033 -0.5649 1.0078 +56730TIP3 OH281796 10.402 11.006 11.239 -0.7109 0.1283 0.3330 +56730TIP3 H181797 10.433 10.946 11.307 1.9161 0.8138 -0.1614 +56730TIP3 H281798 10.319 11.039 11.273 -1.8313 -3.0120 1.0415 +56731TIP3 OH281799 1.385 1.116 11.709 0.0648 -0.3144 0.3579 +56731TIP3 H181800 1.358 1.162 11.789 -0.9392 -0.4547 0.1078 +56731TIP3 H281801 1.435 1.182 11.661 -1.0923 0.4538 0.1484 +56732TIP3 OH281802 2.770 9.503 21.784 -0.2252 -0.3126 0.3266 +56732TIP3 H181803 2.864 9.520 21.792 -0.0340 -1.1261 -0.0264 +56732TIP3 H281804 2.762 9.408 21.796 -0.8906 -0.3790 -0.5762 +56733TIP3 OH281805 2.067 4.348 3.484 -0.1329 0.0599 0.3666 +56733TIP3 H181806 2.055 4.367 3.577 2.0139 0.5516 0.5996 +56733TIP3 H281807 2.147 4.395 3.461 -0.2765 -0.5910 -1.5741 +56734TIP3 OH281808 5.434 3.757 13.792 -0.0229 -0.2094 -0.6931 +56734TIP3 H181809 5.435 3.851 13.810 -0.1684 -0.4824 0.8285 +56734TIP3 H281810 5.432 3.752 13.696 4.0328 1.3348 -1.0674 +56735TIP3 OH281811 4.083 8.304 16.159 0.1856 -0.2192 -0.4155 +56735TIP3 H181812 4.097 8.399 16.156 0.1425 -0.2341 -1.7770 +56735TIP3 H281813 4.055 8.281 16.071 0.7657 -1.5913 -0.2677 +56736TIP3 OH281814 0.746 8.977 9.157 0.1707 0.0213 0.4183 +56736TIP3 H181815 0.699 8.967 9.240 0.5126 1.1922 0.7656 +56736TIP3 H281816 0.814 8.910 9.160 1.1991 1.0705 1.8204 +56737TIP3 OH281817 8.211 11.486 8.322 0.6297 -0.0364 0.0563 +56737TIP3 H181818 8.263 11.503 8.400 0.7132 -0.3220 0.0664 +56737TIP3 H281819 8.145 11.556 8.320 -1.3746 -1.6985 2.1077 +56738TIP3 OH281820 3.769 10.163 12.866 -0.1047 -0.0117 0.2108 +56738TIP3 H181821 3.724 10.243 12.839 0.6300 0.1221 -0.6583 +56738TIP3 H281822 3.740 10.096 12.803 2.6471 0.6082 -1.9004 +56739TIP3 OH281823 8.478 6.888 0.667 0.0900 -0.5399 -0.0212 +56739TIP3 H181824 8.524 6.972 0.659 1.2010 -0.9352 1.6342 +56739TIP3 H281825 8.548 6.823 0.668 -0.7544 -1.5030 -1.2195 +56740TIP3 OH281826 8.941 1.982 11.849 0.0086 0.1155 -0.3279 +56740TIP3 H181827 8.862 1.928 11.856 0.5770 -0.7417 -0.2612 +56740TIP3 H281828 9.013 1.919 11.861 0.6795 1.1030 1.1486 +56741TIP3 OH281829 5.745 1.752 2.519 -0.4169 0.5489 0.0081 +56741TIP3 H181830 5.785 1.667 2.499 -0.2304 0.5708 0.2758 +56741TIP3 H281831 5.660 1.729 2.557 0.4981 0.3824 2.0966 +56742TIP3 OH281832 9.475 10.757 8.863 0.2219 0.3066 0.1114 +56742TIP3 H181833 9.539 10.771 8.933 0.9769 0.1803 -0.5386 +56742TIP3 H281834 9.523 10.777 8.783 -0.7086 0.6865 -0.3590 +56743TIP3 OH281835 5.765 6.086 1.197 0.0055 -0.3714 -0.7711 +56743TIP3 H181836 5.678 6.093 1.159 -0.1435 -1.2324 -0.6198 +56743TIP3 H281837 5.825 6.087 1.122 -0.3168 -2.6366 -1.1179 +56744TIP3 OH281838 6.454 0.005 11.898 0.1251 -0.3419 0.0821 +56744TIP3 H181839 6.407 0.060 11.960 -1.4854 0.4880 -1.7528 +56744TIP3 H281840 6.401 0.008 11.818 1.1959 -2.7315 -0.8235 +56745TIP3 OH281841 9.827 6.648 14.194 0.2662 0.1358 -0.3978 +56745TIP3 H181842 9.842 6.649 14.100 0.0645 -0.1185 -0.4343 +56745TIP3 H281843 9.912 6.626 14.233 0.0849 -0.9367 -0.5795 +56746TIP3 OH281844 5.911 1.403 9.146 -0.1273 0.1990 0.7848 +56746TIP3 H181845 5.853 1.327 9.149 0.2652 -0.1303 0.1527 +56746TIP3 H281846 5.917 1.426 9.054 1.2719 -0.1933 0.7537 +56747TIP3 OH281847 2.432 1.702 2.809 0.6196 -0.2609 0.6436 +56747TIP3 H181848 2.405 1.670 2.895 -1.9932 -0.5202 -0.1721 +56747TIP3 H281849 2.412 1.629 2.749 0.7396 0.5395 -0.3957 +56748TIP3 OH281850 5.802 4.230 15.509 0.8608 0.5238 -0.2961 +56748TIP3 H181851 5.754 4.168 15.563 -2.1622 0.4097 -2.8057 +56748TIP3 H281852 5.759 4.314 15.524 2.6428 1.3800 0.4165 +56749TIP3 OH281853 5.222 4.024 22.813 0.1019 -0.2273 -0.4189 +56749TIP3 H181854 5.310 4.045 22.781 0.4403 -0.4442 0.3450 +56749TIP3 H281855 5.237 3.982 22.898 -0.7871 0.6759 0.2079 +56750TIP3 OH281856 0.731 9.481 9.103 -0.0899 0.4084 0.1085 +56750TIP3 H181857 0.782 9.400 9.099 2.7330 2.0124 0.2157 +56750TIP3 H281858 0.710 9.492 9.196 1.5121 0.8342 0.4610 +56751TIP3 OH281859 10.661 6.622 0.440 -0.3692 0.2354 -0.8185 +56751TIP3 H181860 10.583 6.585 0.484 2.0984 -1.4951 2.5964 +56751TIP3 H281861 10.669 6.710 0.477 -0.8573 0.5454 -1.4360 +56752TIP3 OH281862 1.782 6.500 14.272 -0.4925 0.5355 -0.4328 +56752TIP3 H181863 1.774 6.497 14.367 0.4149 -0.2795 -0.3604 +56752TIP3 H281864 1.758 6.412 14.243 0.7085 0.3135 -0.8145 +56753TIP3 OH281865 4.133 11.093 14.355 0.1579 0.0010 -0.1379 +56753TIP3 H181866 4.115 11.115 14.447 -0.9372 -1.3145 -0.0005 +56753TIP3 H281867 4.222 11.124 14.340 -0.0929 1.3662 0.9910 +56754TIP3 OH281868 5.913 1.404 12.515 0.5965 -0.6895 -0.2505 +56754TIP3 H181869 5.905 1.328 12.572 -0.8915 -0.1170 0.3557 +56754TIP3 H281870 5.873 1.475 12.565 0.5848 0.1479 -1.4219 +56755TIP3 OH281871 10.230 9.667 14.472 0.3202 -0.4269 0.3510 +56755TIP3 H181872 10.236 9.593 14.411 1.4504 -0.7478 0.8292 +56755TIP3 H281873 10.251 9.744 14.418 0.2540 -0.5819 0.1021 +56756TIP3 OH281874 11.532 9.964 13.490 -0.0859 0.3159 0.2698 +56756TIP3 H181875 11.544 9.885 13.438 -0.5858 0.6557 -0.3733 +56756TIP3 H281876 11.506 9.932 13.577 0.9523 -0.2562 0.3846 +56757TIP3 OH281877 8.929 0.800 9.266 -0.3747 0.0617 -0.2550 +56757TIP3 H181878 8.941 0.728 9.328 -1.1282 0.7562 0.7418 +56757TIP3 H281879 8.993 0.866 9.294 -1.2976 0.7240 0.3491 +56758TIP3 OH281880 3.092 2.282 15.528 0.6471 -0.0586 -0.1950 +56758TIP3 H181881 3.064 2.367 15.562 1.5114 -0.6212 2.1182 +56758TIP3 H281882 3.174 2.301 15.482 0.9706 0.3594 0.5246 +56759TIP3 OH281883 1.403 9.806 12.074 -0.3252 0.3640 -0.0832 +56759TIP3 H181884 1.336 9.770 12.016 -1.5873 0.8828 1.0113 +56759TIP3 H281885 1.484 9.762 12.047 -1.2450 -0.9163 -0.8671 +56760TIP3 OH281886 3.720 10.082 10.593 0.0651 -0.3734 -0.4222 +56760TIP3 H181887 3.625 10.076 10.599 0.0250 0.9405 0.9088 +56760TIP3 H281888 3.742 10.158 10.647 1.8656 -0.6164 -0.7689 +56761TIP3 OH281889 4.162 6.957 12.423 -0.0574 -0.1011 0.4925 +56761TIP3 H181890 4.164 7.020 12.351 -0.0959 0.0851 0.6536 +56761TIP3 H281891 4.073 6.922 12.421 0.3869 -1.2173 -0.5123 +56762TIP3 OH281892 7.433 2.301 8.806 -0.6954 -0.3203 -0.3200 +56762TIP3 H181893 7.414 2.218 8.849 -0.6914 -0.2120 -0.1084 +56762TIP3 H281894 7.367 2.309 8.738 0.5876 -1.5562 -1.8103 +56763TIP3 OH281895 0.863 8.273 13.794 0.3916 -0.0882 0.0003 +56763TIP3 H181896 0.955 8.292 13.780 0.3413 0.0611 -0.1330 +56763TIP3 H281897 0.858 8.240 13.884 0.6347 -0.5026 -0.1393 +56764TIP3 OH281898 0.920 9.073 10.294 0.4347 0.0964 0.2532 +56764TIP3 H181899 0.911 9.085 10.388 0.7988 -0.1250 0.3220 +56764TIP3 H281900 0.832 9.052 10.263 0.2665 0.4359 0.5032 +56765TIP3 OH281901 4.418 0.794 22.787 -0.1553 0.3664 0.2465 +56765TIP3 H181902 4.365 0.797 22.867 0.5078 2.9095 0.6846 +56765TIP3 H281903 4.506 0.771 22.818 -0.0044 0.8740 0.2103 +56766TIP3 OH281904 0.247 7.197 20.912 0.3223 -0.0871 -0.6085 +56766TIP3 H181905 0.341 7.209 20.896 0.6154 -1.6166 -0.2313 +56766TIP3 H281906 0.240 7.181 21.007 -0.2844 -0.2212 -0.6688 +56767TIP3 OH281907 8.314 2.100 15.249 -0.7380 -0.2139 0.1195 +56767TIP3 H181908 8.269 2.152 15.316 0.7639 1.7220 -0.2991 +56767TIP3 H281909 8.384 2.156 15.217 -0.9003 -1.3536 -2.5568 +56768TIP3 OH281910 8.662 10.400 11.782 -0.1184 -0.1582 0.1685 +56768TIP3 H181911 8.636 10.382 11.873 -1.3553 -0.8606 -0.3073 +56768TIP3 H281912 8.656 10.496 11.775 3.0835 0.2815 1.6922 +56769TIP3 OH281913 1.357 0.774 12.398 -0.0088 -0.3177 0.2927 +56769TIP3 H181914 1.279 0.721 12.415 0.0813 -0.0739 1.5588 +56769TIP3 H281915 1.413 0.759 12.474 1.2498 -0.5758 -0.6464 +56770TIP3 OH281916 5.549 3.777 9.027 -0.2034 0.0391 -0.2617 +56770TIP3 H181917 5.638 3.767 9.061 0.1687 0.4472 -1.0958 +56770TIP3 H281918 5.523 3.865 9.054 -0.3115 -0.0323 -0.1292 +56771TIP3 OH281919 0.018 3.274 12.367 -0.1062 -0.7504 0.4386 +56771TIP3 H181920 0.045 3.322 12.445 2.9192 0.4771 -1.2337 +56771TIP3 H281921 0.054 3.187 12.379 2.1144 -0.0017 -0.3798 +56772TIP3 OH281922 8.915 9.567 8.676 -0.6288 0.0388 -0.3318 +56772TIP3 H181923 9.009 9.572 8.661 -0.6706 -0.3245 -0.7674 +56772TIP3 H281924 8.905 9.504 8.748 -0.5687 -0.4641 -0.7547 +56773TIP3 OH281925 11.021 1.434 11.364 0.3628 -0.1297 -0.6419 +56773TIP3 H181926 11.011 1.443 11.269 -0.5056 -1.4952 -0.7109 +56773TIP3 H281927 11.095 1.375 11.375 -1.6780 -2.8541 -0.6352 +56774TIP3 OH281928 6.987 1.422 8.971 0.2677 -0.5895 -0.4289 +56774TIP3 H181929 7.022 1.446 8.885 0.0679 -0.3846 -0.4529 +56774TIP3 H281930 6.909 1.371 8.951 0.3693 -0.7676 -0.3703 +56775TIP3 OH281931 4.071 6.653 7.450 -0.3383 0.0568 -1.1616 +56775TIP3 H181932 4.037 6.670 7.362 -0.6118 0.4657 -0.9745 +56775TIP3 H281933 4.068 6.557 7.458 1.0818 -0.1129 -2.1584 +56776TIP3 OH281934 7.771 4.081 23.144 0.4887 0.3663 -0.1527 +56776TIP3 H181935 7.742 4.096 23.234 1.9831 -0.1409 0.4484 +56776TIP3 H281936 7.691 4.067 23.095 -0.2966 -1.2682 1.4720 +56777TIP3 OH281937 3.594 7.044 21.331 -0.4163 0.0981 0.0487 +56777TIP3 H181938 3.617 6.952 21.344 -0.4361 0.3863 2.4449 +56777TIP3 H281939 3.628 7.064 21.243 1.2836 -1.6859 0.2179 +56778TIP3 OH281940 11.511 0.572 10.057 0.2474 -0.6975 -0.1370 +56778TIP3 H181941 11.564 0.595 10.133 -0.5146 1.5446 -0.2183 +56778TIP3 H281942 11.564 0.599 9.982 -0.6304 0.8352 -0.2397 +56779TIP3 OH281943 5.431 10.306 8.441 0.6781 0.0407 0.2831 +56779TIP3 H181944 5.506 10.276 8.492 -0.1106 -0.7030 1.0580 +56779TIP3 H281945 5.362 10.319 8.507 -0.0863 -0.0226 -0.4938 +56780TIP3 OH281946 5.535 4.857 10.312 0.0020 -0.4924 -0.1353 +56780TIP3 H181947 5.618 4.827 10.276 -0.0348 -1.7093 0.7158 +56780TIP3 H281948 5.559 4.925 10.375 0.2097 0.2281 -0.9610 +56781TIP3 OH281949 8.675 6.970 11.942 -0.1116 0.4723 0.1656 +56781TIP3 H181950 8.649 6.983 11.851 2.4134 -0.4938 -0.7862 +56781TIP3 H281951 8.693 7.058 11.975 1.4193 0.6861 -1.1227 +56782TIP3 OH281952 8.113 8.892 22.961 0.1146 0.4386 -0.3142 +56782TIP3 H181953 8.159 8.909 22.879 0.6954 -1.2831 -0.3884 +56782TIP3 H281954 8.036 8.949 22.958 0.8448 1.4173 -1.4085 +56783TIP3 OH281955 9.054 10.862 15.641 -0.6605 -0.1552 -0.4385 +56783TIP3 H181956 9.033 10.782 15.689 1.7448 -1.0397 -0.7363 +56783TIP3 H281957 9.148 10.857 15.626 -0.7038 2.0024 -1.8342 +56784TIP3 OH281958 9.344 5.101 13.089 -0.6190 0.0308 0.6828 +56784TIP3 H181959 9.431 5.128 13.118 -0.9767 -0.2450 2.0548 +56784TIP3 H281960 9.342 5.125 12.996 2.6495 -4.2219 -0.8089 +56785TIP3 OH281961 5.027 4.454 14.537 -0.3339 0.3335 0.2764 +56785TIP3 H181962 5.122 4.462 14.528 0.0570 -1.9930 1.6967 +56785TIP3 H281963 5.003 4.380 14.481 -1.1199 0.0696 0.9465 +56786TIP3 OH281964 7.942 9.625 12.623 0.1123 0.2636 0.0521 +56786TIP3 H181965 7.985 9.583 12.549 0.0931 2.3903 -1.2298 +56786TIP3 H281966 7.935 9.717 12.598 -0.3143 0.9664 2.5105 +56787TIP3 OH281967 2.580 10.882 12.412 -0.7245 0.0131 -0.0602 +56787TIP3 H181968 2.628 10.928 12.344 0.0774 1.4011 1.3832 +56787TIP3 H281969 2.624 10.797 12.420 0.3325 0.5592 -0.0075 +56788TIP3 OH281970 1.239 11.722 12.585 -0.4852 0.3771 -0.2755 +56788TIP3 H181971 1.252 11.678 12.501 -0.2146 -1.1610 0.5316 +56788TIP3 H281972 1.193 11.658 12.639 -1.2246 1.5719 0.5649 +56789TIP3 OH281973 5.184 3.527 13.831 0.4042 0.2490 0.3905 +56789TIP3 H181974 5.148 3.534 13.919 -0.3357 0.6007 0.0747 +56789TIP3 H281975 5.249 3.597 13.825 0.1087 0.5378 0.5052 +56790TIP3 OH281976 9.916 5.458 13.858 0.3087 0.2011 0.1643 +56790TIP3 H181977 9.991 5.476 13.801 1.6319 -2.6567 0.8143 +56790TIP3 H281978 9.848 5.428 13.797 0.6056 0.2759 -0.2133 +56791TIP3 OH281979 6.265 11.436 7.429 -0.0020 0.0308 0.2553 +56791TIP3 H181980 6.293 11.508 7.485 -1.8191 2.4846 -1.7117 +56791TIP3 H281981 6.176 11.417 7.457 -0.7798 1.0028 -1.3894 +56792TIP3 OH281982 9.622 3.674 20.118 0.7069 -0.4974 -0.2172 +56792TIP3 H181983 9.647 3.587 20.088 0.3108 -0.8909 0.5568 +56792TIP3 H281984 9.528 3.667 20.138 0.6748 0.0967 -0.1342 +56793TIP3 OH281985 4.500 11.030 12.938 0.3040 -0.2510 -0.3705 +56793TIP3 H181986 4.552 11.034 12.858 -0.8186 -1.8893 -1.2642 +56793TIP3 H281987 4.416 11.069 12.914 0.4724 0.6990 0.5107 +56794TIP3 OH281988 11.120 3.317 8.786 -0.2197 -0.0979 -0.1245 +56794TIP3 H181989 11.031 3.343 8.810 -0.5124 -0.4520 -0.7896 +56794TIP3 H281990 11.132 3.351 8.697 -0.1269 -1.0529 -0.4898 +56795TIP3 OH281991 0.714 0.796 11.424 -0.3025 -0.3642 0.0280 +56795TIP3 H181992 0.644 0.753 11.473 -0.0845 0.5680 1.2012 +56795TIP3 H281993 0.788 0.736 11.431 -0.4360 -0.4933 0.3724 +56796TIP3 OH281994 8.279 7.494 13.247 -0.0383 -0.8384 -0.1482 +56796TIP3 H181995 8.245 7.528 13.330 0.2121 -0.6140 -0.1352 +56796TIP3 H281996 8.369 7.468 13.267 0.2867 -0.0398 -0.5383 +56797TIP3 OH281997 8.599 0.204 12.114 -0.1372 0.1232 -0.3079 +56797TIP3 H181998 8.528 0.164 12.164 0.0006 0.2541 -0.0063 +56797TIP3 H281999 8.679 0.162 12.147 -0.0636 0.0352 -0.5870 +56798TIP3 OH282000 0.645 2.737 11.950 0.2967 -0.4240 -0.2273 +56798TIP3 H182001 0.598 2.654 11.952 2.2809 -1.5808 0.4088 +56798TIP3 H282002 0.737 2.713 11.952 0.9247 1.8286 0.8458 +56799TIP3 OH282003 11.005 4.355 11.170 0.4916 0.3185 0.1687 +56799TIP3 H182004 10.919 4.391 11.151 0.7364 0.9347 0.1982 +56799TIP3 H282005 10.993 4.260 11.169 -0.4783 0.3996 1.4781 +56800TIP3 OH282006 5.065 2.241 12.916 -0.1455 -0.1047 -0.4214 +56800TIP3 H182007 5.055 2.146 12.923 -1.1003 0.0268 0.2202 +56800TIP3 H282008 5.120 2.254 12.839 0.0485 -1.1785 -0.4778 +56801TIP3 OH282009 9.410 9.851 8.453 -1.3795 0.5356 -0.7189 +56801TIP3 H182010 9.424 9.872 8.545 -1.6360 -0.9034 -0.3425 +56801TIP3 H282011 9.498 9.852 8.414 -1.1017 -0.3621 -0.1256 +56802TIP3 OH282012 4.483 8.535 14.384 -0.3682 0.3185 0.1607 +56802TIP3 H182013 4.487 8.439 14.385 -0.3597 0.2743 -1.6712 +56802TIP3 H282014 4.513 8.561 14.472 -0.1850 -1.3341 0.6197 +56803TIP3 OH282015 2.890 5.509 14.467 0.2654 -0.4107 -0.1866 +56803TIP3 H182016 2.968 5.564 14.475 -0.7948 0.8782 2.4271 +56803TIP3 H282017 2.916 5.426 14.508 0.3785 -0.1112 0.3573 +56804TIP3 OH282018 0.471 11.240 12.228 0.5898 -0.0412 0.5260 +56804TIP3 H182019 0.461 11.331 12.257 1.2489 0.7894 -1.6749 +56804TIP3 H282020 0.387 11.219 12.187 1.1605 0.3600 -0.9032 +56805TIP3 OH282021 1.264 11.323 13.591 0.3947 0.3879 0.3357 +56805TIP3 H182022 1.212 11.320 13.511 -0.5707 0.3195 0.9539 +56805TIP3 H282023 1.346 11.366 13.564 -0.1075 0.8177 -0.5744 +56806TIP3 OH282024 5.361 9.926 12.537 -0.1168 0.1717 -0.3023 +56806TIP3 H182025 5.401 9.951 12.453 -0.2759 0.7673 -0.2070 +56806TIP3 H282026 5.280 9.976 12.541 -0.1155 0.1422 0.2046 +56807TIP3 OH282027 10.735 5.166 6.848 -0.1830 0.4898 -0.1497 +56807TIP3 H182028 10.772 5.240 6.896 0.7193 1.9118 -2.8283 +56807TIP3 H282029 10.659 5.139 6.900 1.5888 0.8282 2.8402 +56808TIP3 OH282030 7.257 5.508 7.932 -0.3180 -0.3196 0.0172 +56808TIP3 H182031 7.307 5.456 7.994 -0.5724 -1.9625 -1.1016 +56808TIP3 H282032 7.230 5.446 7.864 -2.6104 0.7914 -0.1947 +56809TIP3 OH282033 5.971 1.141 13.849 -0.2161 -0.0433 -0.3474 +56809TIP3 H182034 5.924 1.109 13.773 -1.9331 -2.0604 1.4409 +56809TIP3 H282035 5.903 1.157 13.914 1.1298 2.2476 0.6032 +56810TIP3 OH282036 9.750 2.751 8.983 0.1902 -0.7456 0.2339 +56810TIP3 H182037 9.733 2.687 8.914 -0.9817 -0.7720 0.5351 +56810TIP3 H282038 9.675 2.810 8.980 1.2582 0.6853 -0.0766 +56811TIP3 OH282039 9.471 4.145 9.330 -0.3392 -0.6649 -0.2735 +56811TIP3 H182040 9.565 4.134 9.322 -0.4698 -1.7071 -0.4284 +56811TIP3 H282041 9.461 4.203 9.406 0.4480 0.1482 -0.7761 +56812TIP3 OH282042 10.296 10.992 13.847 0.1147 0.1536 -0.0634 +56812TIP3 H182043 10.383 10.999 13.807 0.3269 -1.2083 0.1230 +56812TIP3 H282044 10.235 11.015 13.777 0.5977 0.6354 -0.3312 +56813TIP3 OH282045 5.594 11.216 20.897 0.2422 0.4277 0.2824 +56813TIP3 H182046 5.527 11.150 20.913 0.5624 0.4777 2.1166 +56813TIP3 H282047 5.565 11.263 20.819 0.3017 -2.2180 -1.4476 +56814TIP3 OH282048 7.820 4.446 9.213 0.8189 -0.5001 -0.3759 +56814TIP3 H182049 7.851 4.378 9.153 0.5906 -1.0044 0.0632 +56814TIP3 H282050 7.837 4.411 9.300 -0.3086 -0.4863 -0.1297 +56815TIP3 OH282051 7.435 1.007 8.814 -0.0403 0.4468 -0.5915 +56815TIP3 H182052 7.367 1.063 8.775 -0.8908 -0.1767 -0.0469 +56815TIP3 H282053 7.452 1.047 8.899 0.5592 0.8179 -0.8813 +56816TIP3 OH282054 9.700 2.255 7.402 0.1195 -0.3275 0.4582 +56816TIP3 H182055 9.758 2.202 7.457 -0.7311 0.6170 2.3764 +56816TIP3 H282056 9.737 2.343 7.405 -0.1973 -0.1716 -0.1115 +56817TIP3 OH282057 2.067 7.148 9.946 -0.4535 0.1198 -0.5751 +56817TIP3 H182058 2.117 7.083 9.996 -0.0740 0.5005 -0.4602 +56817TIP3 H282059 2.037 7.210 10.012 -1.3168 -0.2513 -0.6044 +56818TIP3 OH282060 5.323 9.052 21.580 -0.2489 -0.1362 -0.0968 +56818TIP3 H182061 5.386 9.116 21.613 0.2765 -1.1286 0.9267 +56818TIP3 H282062 5.279 9.019 21.658 -0.9160 -0.6011 -0.6525 +56819TIP3 OH282063 0.983 8.558 13.910 0.3041 0.5072 0.0274 +56819TIP3 H182064 0.942 8.526 13.830 -0.0596 -0.0021 0.4157 +56819TIP3 H282065 1.076 8.539 13.898 0.4051 1.3851 -0.7188 +56820TIP3 OH282066 3.753 9.383 2.281 -0.0730 -0.6572 -0.4192 +56820TIP3 H182067 3.664 9.411 2.258 0.5805 1.4158 -0.6140 +56820TIP3 H282068 3.740 9.315 2.348 -1.8012 0.7946 0.8279 +56821TIP3 OH282069 5.490 2.465 14.728 0.0898 0.4240 -0.0016 +56821TIP3 H182070 5.564 2.417 14.764 0.3612 -1.0297 -2.3164 +56821TIP3 H282071 5.441 2.494 14.804 1.9041 -0.3779 1.5473 +56822TIP3 OH282072 3.302 11.723 16.260 0.6163 -0.4492 -0.0112 +56822TIP3 H182073 3.276 11.640 16.300 1.1202 -0.8407 -0.4990 +56822TIP3 H282074 3.395 11.713 16.240 0.6688 0.2088 -0.1424 +56823TIP3 OH282075 11.575 10.512 11.938 0.1648 -0.0616 -0.3882 +56823TIP3 H182076 11.669 10.508 11.954 0.1947 0.2199 -0.4837 +56823TIP3 H282077 11.545 10.584 11.994 -0.0814 -0.5113 0.0675 +56824TIP3 OH282078 7.001 10.285 22.655 -0.1674 -0.4322 0.7655 +56824TIP3 H182079 6.988 10.380 22.647 -0.7158 -0.4324 1.4893 +56824TIP3 H282080 7.074 10.276 22.716 0.6757 -0.4723 -0.2271 +56825TIP3 OH282081 9.083 4.463 10.181 -0.2700 -0.3705 0.8735 +56825TIP3 H182082 9.144 4.481 10.252 0.6156 -0.9777 0.2871 +56825TIP3 H282083 9.132 4.408 10.120 -0.2039 1.9303 -1.3377 +56826TIP3 OH282084 3.980 1.919 14.430 0.3263 0.5768 0.2091 +56826TIP3 H182085 3.911 1.985 14.432 -0.5350 -0.2145 -1.3566 +56826TIP3 H282086 4.042 1.947 14.497 -0.1084 2.8776 -0.2535 +56827TIP3 OH282087 2.979 4.588 10.980 -0.2145 0.0309 0.0971 +56827TIP3 H182088 2.909 4.527 10.957 -1.3987 0.4068 2.4230 +56827TIP3 H282089 3.033 4.540 11.044 -1.5832 1.5096 2.5347 +56828TIP3 OH282090 7.573 4.386 12.888 0.0300 -0.3432 -0.4331 +56828TIP3 H182091 7.645 4.380 12.824 1.2370 1.4358 0.6590 +56828TIP3 H282092 7.556 4.480 12.895 -0.2884 -0.5232 1.6197 +56829TIP3 OH282093 10.042 3.241 12.594 -0.1818 -0.4087 -0.1353 +56829TIP3 H182094 10.125 3.237 12.546 0.1588 -1.3320 0.5082 +56829TIP3 H282095 9.985 3.178 12.549 -1.1458 1.4373 -1.6445 +56830TIP3 OH282096 9.739 9.105 8.718 -0.3600 0.0755 -0.4445 +56830TIP3 H182097 9.708 9.030 8.769 -0.9515 1.2223 0.9588 +56830TIP3 H282098 9.724 9.080 8.627 -2.1668 -0.8347 0.0530 +56831TIP3 OH282099 3.655 0.218 15.227 -0.3231 -0.4933 -0.3415 +56831TIP3 H182100 3.589 0.287 15.221 1.4058 1.1488 -1.6558 +56831TIP3 H282101 3.650 0.188 15.318 -2.6384 -0.2336 -0.3289 +56832TIP3 OH282102 2.332 4.441 8.767 0.7976 -0.3370 -0.3571 +56832TIP3 H182103 2.414 4.396 8.746 0.8071 -0.8247 0.6661 +56832TIP3 H282104 2.275 4.372 8.801 0.5090 0.2724 0.4221 +56833TIP3 OH282105 5.247 2.630 11.354 -0.1306 -0.1427 0.0069 +56833TIP3 H182106 5.290 2.683 11.287 0.2489 -0.4474 0.0014 +56833TIP3 H282107 5.182 2.688 11.393 0.7139 0.5358 0.4413 +56834TIP3 OH282108 1.746 3.234 10.564 0.1808 0.2076 0.3549 +56834TIP3 H182109 1.652 3.228 10.544 0.2734 -0.1843 0.0371 +56834TIP3 H282110 1.780 3.297 10.500 -0.2349 1.9722 1.7816 +56835TIP3 OH282111 8.898 2.667 11.168 -0.0106 -0.5682 -0.6441 +56835TIP3 H182112 8.856 2.583 11.146 -1.2859 0.0993 -0.8468 +56835TIP3 H282113 8.832 2.713 11.219 1.0706 -0.0870 0.3553 +56836TIP3 OH282114 5.716 3.918 7.981 0.0506 0.5327 -0.4940 +56836TIP3 H182115 5.677 4.001 7.952 -1.6992 -0.6046 -1.5482 +56836TIP3 H282116 5.664 3.850 7.937 -0.5788 -1.2326 2.6795 +56837TIP3 OH282117 2.674 10.439 9.202 0.5805 -0.0701 0.2154 +56837TIP3 H182118 2.755 10.439 9.152 -0.0990 0.1522 -0.9257 +56837TIP3 H282119 2.659 10.532 9.223 -0.1134 0.0573 -0.8197 +56838TIP3 OH282120 10.301 6.003 10.373 -0.2178 -0.5116 0.1430 +56838TIP3 H182121 10.330 5.949 10.446 0.9698 1.3969 1.1633 +56838TIP3 H282122 10.303 6.092 10.407 -0.6331 0.3398 -1.9195 +56839TIP3 OH282123 8.972 2.497 8.490 -0.0878 0.1279 -0.3449 +56839TIP3 H182124 9.039 2.565 8.480 1.9680 -1.8697 -0.8751 +56839TIP3 H282125 8.951 2.470 8.401 -1.9667 0.9769 -0.2143 +56840TIP3 OH282126 6.461 0.360 12.496 0.0555 -0.1638 -0.4660 +56840TIP3 H182127 6.541 0.316 12.528 -0.6935 0.4800 2.6426 +56840TIP3 H282128 6.488 0.400 12.414 1.9819 -2.7280 -1.2441 +56841TIP3 OH282129 4.219 4.933 9.303 0.1557 -0.5682 0.3978 +56841TIP3 H182130 4.228 4.877 9.380 -0.7016 -0.3539 0.6581 +56841TIP3 H282131 4.183 5.015 9.337 0.3998 -0.2347 -0.1349 +56842TIP3 OH282132 3.610 2.245 10.154 0.7212 -1.0233 -0.8977 +56842TIP3 H182133 3.547 2.237 10.225 0.7110 -2.7245 -1.0521 +56842TIP3 H282134 3.687 2.196 10.184 0.8726 -1.4094 -1.8726 +56843TIP3 OH282135 4.867 0.642 14.699 -0.0788 -0.4479 0.2957 +56843TIP3 H182136 4.788 0.689 14.727 -0.2104 -1.5975 2.0688 +56843TIP3 H282137 4.841 0.596 14.619 -1.2292 -0.7971 0.8435 +56844TIP3 OH282138 11.062 3.956 11.443 -0.3529 0.6108 -0.0601 +56844TIP3 H182139 10.979 3.920 11.475 -0.8520 -0.0290 -1.9333 +56844TIP3 H282140 11.116 3.965 11.522 -1.4507 -0.9622 0.9414 +56845TIP3 OH282141 8.215 10.064 14.356 0.5249 -0.1136 0.2969 +56845TIP3 H182142 8.205 10.136 14.294 0.5722 -1.3053 -1.1498 +56845TIP3 H282143 8.273 10.002 14.312 0.0348 -1.3039 1.2663 +56846TIP3 OH282144 0.261 8.328 11.743 0.4711 0.2066 -0.2187 +56846TIP3 H182145 0.166 8.331 11.730 0.4748 0.4396 -0.1838 +56846TIP3 H282146 0.275 8.250 11.796 0.2922 0.2192 -0.1527 +56847TIP3 OH282147 8.357 3.680 11.561 -0.3513 -0.5545 -0.6247 +56847TIP3 H182148 8.320 3.641 11.482 -0.9359 1.0112 -1.1723 +56847TIP3 H282149 8.295 3.750 11.584 0.8987 0.3901 -0.0221 +56848TIP3 OH282150 7.297 4.344 11.156 0.0261 -0.3743 0.3411 +56848TIP3 H182151 7.237 4.342 11.082 0.3102 -0.8602 0.1229 +56848TIP3 H282152 7.383 4.358 11.117 0.4643 -2.5628 0.3803 +56849TIP3 OH282153 10.040 6.948 12.354 0.0826 0.4187 0.1051 +56849TIP3 H182154 9.996 6.916 12.276 1.9084 -0.8894 -0.4707 +56849TIP3 H282155 10.101 7.014 12.322 -0.9642 1.7659 0.8027 +56850TIP3 OH282156 8.247 6.695 8.167 0.2043 -0.4022 -0.4452 +56850TIP3 H182157 8.228 6.764 8.230 1.9679 -0.4153 0.1280 +56850TIP3 H282158 8.248 6.615 8.219 0.9472 -0.5060 -0.6195 +56851TIP3 OH282159 11.495 11.699 15.713 0.4092 0.1957 -0.5213 +56851TIP3 H182160 11.479 11.633 15.645 2.2589 0.3406 -1.1503 +56851TIP3 H282161 11.566 11.753 15.678 1.4076 0.2996 1.5040 +56852TIP3 OH282162 9.628 1.406 9.536 -0.3860 -0.4736 -0.3636 +56852TIP3 H182163 9.720 1.411 9.561 0.2826 -0.1884 -2.7255 +56852TIP3 H282164 9.604 1.315 9.550 -0.2679 -0.2247 1.8154 +56853TIP3 OH282165 2.463 11.630 9.046 0.0420 -0.5460 -0.1792 +56853TIP3 H182166 2.463 11.696 9.115 -2.3830 -0.0492 -0.5887 +56853TIP3 H282167 2.451 11.678 8.965 -0.3204 -1.3774 -0.6353 +56854TIP3 OH282168 9.394 7.235 12.189 -0.9414 -0.8718 0.5403 +56854TIP3 H182169 9.322 7.278 12.235 0.0883 -0.5001 1.8758 +56854TIP3 H282170 9.430 7.173 12.253 0.0561 -0.8879 -0.0147 +56855TIP3 OH282171 10.048 10.177 8.133 0.0020 -0.0230 -0.1855 +56855TIP3 H182172 10.135 10.216 8.143 0.7066 -1.4398 -0.5476 +56855TIP3 H282173 9.987 10.247 8.158 1.1931 1.3402 -0.9442 +56856TIP3 OH282174 4.821 4.502 9.565 0.4437 0.4294 -0.4187 +56856TIP3 H182175 4.729 4.476 9.559 0.0856 1.1925 1.1438 +56856TIP3 H282176 4.866 4.424 9.598 -0.1596 0.8258 1.5290 +56857TIP3 OH282177 11.002 8.930 19.703 -0.4752 -0.0187 -0.6901 +56857TIP3 H182178 10.943 8.868 19.747 -0.5373 1.1602 0.9931 +56857TIP3 H282179 11.007 9.005 19.763 1.5207 0.5762 -1.5274 +56858TIP3 OH282180 0.990 2.899 13.699 -0.3546 -0.2559 -0.4101 +56858TIP3 H182181 0.928 2.934 13.764 -1.6510 0.3213 -1.9025 +56858TIP3 H282182 1.073 2.893 13.747 -1.0654 0.9082 1.0818 +56859TIP3 OH282183 1.129 0.133 8.858 -0.0176 -0.2902 -0.6571 +56859TIP3 H182184 1.197 0.108 8.921 -0.4566 1.4599 0.5726 +56859TIP3 H282185 1.176 0.176 8.788 0.1189 2.1428 0.8275 +56860TIP3 OH282186 5.819 10.901 17.490 0.5241 -0.2029 0.0957 +56860TIP3 H182187 5.791 10.985 17.524 -1.9740 -1.9599 2.7638 +56860TIP3 H282188 5.745 10.869 17.438 0.6695 -1.5303 0.6551 +56861TIP3 OH282189 9.617 0.436 9.360 0.3972 -0.1165 -0.0215 +56861TIP3 H182190 9.594 0.392 9.278 1.1656 0.6044 -0.6520 +56861TIP3 H282191 9.536 0.477 9.390 0.6924 2.2315 -2.0862 +56862TIP3 OH282192 0.168 11.271 11.303 -0.7911 0.4136 0.6230 +56862TIP3 H182193 0.242 11.328 11.327 -1.9774 2.2070 0.2178 +56862TIP3 H282194 0.202 11.182 11.313 1.4987 1.1803 0.1752 +56863TIP3 OH282195 5.237 9.890 15.724 -0.2784 0.1068 -0.2036 +56863TIP3 H182196 5.284 9.926 15.799 -2.9575 0.7258 1.3189 +56863TIP3 H282197 5.254 9.796 15.727 -2.3580 -0.3374 2.9318 +56864TIP3 OH282198 6.663 10.893 14.586 -0.3220 0.2088 0.3971 +56864TIP3 H182199 6.687 10.985 14.576 1.1189 -0.0436 1.2741 +56864TIP3 H282200 6.599 10.893 14.658 -0.1190 0.5010 0.5814 +56865TIP3 OH282201 10.925 10.504 11.877 0.1874 -0.1936 0.3965 +56865TIP3 H182202 10.879 10.498 11.793 0.2754 -0.1774 0.3463 +56865TIP3 H282203 11.013 10.534 11.853 0.5673 -1.2619 0.3727 +56866TIP3 OH282204 8.903 8.325 0.309 -0.0009 0.2552 -0.1994 +56866TIP3 H182205 8.888 8.285 0.223 -2.9455 -0.7448 0.6533 +56866TIP3 H282206 8.854 8.407 0.306 1.4058 1.1339 -0.0424 +56867TIP3 OH282207 6.239 4.574 8.855 -0.3138 -0.1804 0.0083 +56867TIP3 H182208 6.307 4.519 8.891 -0.1408 0.1680 0.2207 +56867TIP3 H282209 6.232 4.548 8.763 1.8710 1.4847 -0.7226 +56868TIP3 OH282210 5.690 9.975 14.906 -0.9101 -0.2494 -0.7933 +56868TIP3 H182211 5.752 10.040 14.938 -0.2636 -1.1077 -0.2588 +56868TIP3 H282212 5.742 9.895 14.897 -1.4866 -0.4890 -2.2826 +56869TIP3 OH282213 5.780 10.861 9.068 -0.2439 -0.5550 -0.4082 +56869TIP3 H182214 5.822 10.785 9.109 -0.6943 0.2777 1.7122 +56869TIP3 H282215 5.699 10.873 9.117 -0.8604 0.4620 -1.6278 +56870TIP3 OH282216 2.184 9.079 0.937 0.0750 -0.1072 -0.0096 +56870TIP3 H182217 2.095 9.053 0.959 0.3591 -2.7740 -1.6519 +56870TIP3 H282218 2.174 9.136 0.861 -0.2533 0.2287 0.2804 +56871TIP3 OH282219 5.561 2.024 11.764 -0.0635 0.4218 -0.2428 +56871TIP3 H182220 5.502 2.092 11.798 0.3265 0.2016 0.9295 +56871TIP3 H282221 5.575 1.965 11.838 -0.9098 -1.3333 -1.4150 +56872TIP3 OH282222 1.241 9.163 4.075 -0.0350 -0.5745 -0.0799 +56872TIP3 H182223 1.292 9.180 3.995 -1.2845 -0.3442 -0.8544 +56872TIP3 H282224 1.186 9.240 4.085 -0.4275 -0.9344 0.5974 +56873TIP3 OH282225 7.374 6.977 14.581 0.2267 -0.2769 0.4985 +56873TIP3 H182226 7.363 7.034 14.504 1.5896 -0.4654 0.1329 +56873TIP3 H282227 7.430 7.028 14.640 0.9062 -0.9587 0.4567 +56874TIP3 OH282228 3.057 4.499 9.546 0.2309 -1.0386 -0.3635 +56874TIP3 H182229 3.007 4.499 9.628 -0.2944 -0.4989 -0.6726 +56874TIP3 H282230 2.992 4.481 9.479 0.1847 0.9067 -0.9101 +56875TIP3 OH282231 4.375 4.764 13.898 0.8475 0.4241 -0.3523 +56875TIP3 H182232 4.416 4.734 13.979 0.9645 -0.4682 -0.7368 +56875TIP3 H282233 4.367 4.859 13.909 -0.4567 0.1724 1.3079 +56876TIP3 OH282234 10.593 6.711 7.603 -0.2116 0.3366 0.8217 +56876TIP3 H182235 10.615 6.619 7.588 0.5496 0.4019 1.4217 +56876TIP3 H282236 10.625 6.756 7.526 0.5641 0.2463 1.0756 +56877TIP3 OH282237 0.919 9.157 13.438 0.8184 0.1935 -0.4832 +56877TIP3 H182238 0.851 9.142 13.504 0.5029 -0.8565 -1.0298 +56877TIP3 H282239 0.930 9.072 13.396 2.3800 0.3841 -0.4959 +56878TIP3 OH282240 3.539 5.287 8.856 -0.0171 0.0052 0.6240 +56878TIP3 H182241 3.507 5.377 8.850 -1.1157 -0.3083 1.3360 +56878TIP3 H282242 3.462 5.233 8.840 0.6794 -0.8220 -0.0396 +56879TIP3 OH282243 11.584 3.684 2.737 0.2936 0.4631 -0.1678 +56879TIP3 H182244 11.630 3.742 2.797 1.0369 -1.0173 0.7654 +56879TIP3 H282245 11.528 3.631 2.793 -1.3306 1.0837 -1.1210 +56880TIP3 OH282246 9.002 0.160 9.316 0.0476 -0.0157 -0.0649 +56880TIP3 H182247 9.064 0.214 9.267 0.4333 1.0476 1.4945 +56880TIP3 H282248 9.000 0.076 9.270 2.1854 0.1242 -0.5109 +56881TIP3 OH282249 2.118 6.635 9.682 0.0025 -0.8329 -0.2202 +56881TIP3 H182250 2.107 6.679 9.767 0.8043 -0.6223 -0.2206 +56881TIP3 H282251 2.030 6.635 9.645 -0.1172 0.3145 0.0132 +56882TIP3 OH282252 4.426 1.164 9.493 0.0647 -0.6054 -0.4274 +56882TIP3 H182253 4.458 1.118 9.415 1.0856 0.3985 -0.6296 +56882TIP3 H282254 4.436 1.257 9.471 -1.7681 -0.2568 0.0354 +56883TIP3 OH282255 8.288 1.559 8.489 -0.5832 -0.5704 -0.0192 +56883TIP3 H182256 8.296 1.645 8.448 -0.6543 -0.3131 0.4960 +56883TIP3 H282257 8.209 1.566 8.544 -0.5644 -0.9512 0.0581 +56884TIP3 OH282258 10.024 1.617 9.906 -0.0009 -0.0782 -0.0281 +56884TIP3 H182259 9.994 1.680 9.972 -0.4945 -0.8261 0.4734 +56884TIP3 H282260 10.078 1.669 9.846 1.0671 0.4966 1.3649 +56885TIP3 OH282261 8.590 0.458 12.019 0.5809 0.3535 -0.0044 +56885TIP3 H182262 8.608 0.379 12.069 0.4952 0.5457 0.3321 +56885TIP3 H282263 8.610 0.530 12.080 0.4193 0.5859 -0.2256 +56886TIP3 OH282264 1.822 5.368 1.271 0.4265 -0.1613 0.1414 +56886TIP3 H182265 1.804 5.305 1.201 -0.5474 -2.2198 2.1307 +56886TIP3 H282266 1.785 5.450 1.238 -1.7579 -1.4920 -1.0258 +56887TIP3 OH282267 8.619 9.586 21.359 0.4975 0.0312 -0.5911 +56887TIP3 H182268 8.572 9.513 21.400 0.1178 0.3328 -0.4807 +56887TIP3 H282269 8.596 9.580 21.267 -1.5283 1.4468 -0.2457 +56888TIP3 OH282270 6.275 8.710 11.661 -0.3549 0.0559 0.0916 +56888TIP3 H182271 6.296 8.795 11.622 -1.5262 0.0677 -0.5430 +56888TIP3 H282272 6.183 8.716 11.686 -0.3369 -0.8797 0.4255 +56889TIP3 OH282273 3.430 9.556 8.965 0.2260 0.3298 0.2025 +56889TIP3 H182274 3.439 9.626 9.029 1.1792 -0.2331 0.7123 +56889TIP3 H282275 3.380 9.488 9.010 -0.7315 0.6722 -0.3034 +56890TIP3 OH282276 8.075 3.839 12.396 -0.6268 -0.6677 0.6747 +56890TIP3 H182277 8.011 3.773 12.419 -0.5010 -1.2163 -0.4675 +56890TIP3 H282278 8.076 3.839 12.300 -0.6307 0.9972 0.6397 +56891TIP3 OH282279 1.989 0.595 12.675 -0.4773 0.0475 -0.0850 +56891TIP3 H182280 2.006 0.687 12.655 -0.4945 0.2215 0.6498 +56891TIP3 H282281 2.063 0.569 12.730 -1.4291 0.1896 1.3106 +56892TIP3 OH282282 9.012 5.243 15.023 -0.2629 -0.1750 0.5456 +56892TIP3 H182283 9.077 5.314 15.025 -0.0281 -0.3534 -0.3460 +56892TIP3 H282284 9.053 5.172 15.071 0.1748 -0.2535 0.0706 +56893TIP3 OH282285 4.614 5.255 14.242 -0.2872 0.8587 -0.6611 +56893TIP3 H182286 4.689 5.245 14.183 0.2112 0.8403 -0.0348 +56893TIP3 H282287 4.642 5.214 14.324 -1.0981 0.5841 -0.5148 +56894TIP3 OH282288 2.608 3.025 20.093 0.6821 -0.2353 0.4556 +56894TIP3 H182289 2.616 2.986 20.180 -1.6998 0.1524 0.9218 +56894TIP3 H282290 2.653 3.109 20.100 -0.0696 0.0971 1.5613 +56895TIP3 OH282291 10.636 11.253 9.230 0.2773 0.0353 -0.2197 +56895TIP3 H182292 10.685 11.172 9.211 0.6773 0.5610 -1.5138 +56895TIP3 H282293 10.702 11.322 9.227 -0.4069 0.6583 -1.1651 +56896TIP3 OH282294 10.655 5.416 1.710 -0.3835 0.4091 -0.5704 +56896TIP3 H182295 10.645 5.454 1.622 -0.0613 1.0531 -0.3369 +56896TIP3 H282296 10.585 5.455 1.761 -0.9319 -0.4117 -0.6749 +56897TIP3 OH282297 10.107 9.937 16.204 -0.2116 -0.3411 -0.8947 +56897TIP3 H182298 10.026 9.950 16.252 0.2041 -1.4277 0.1298 +56897TIP3 H282299 10.176 9.966 16.263 0.3254 -1.9150 -0.6985 +56898TIP3 OH282300 10.315 3.488 9.765 -0.1101 0.1096 -0.1541 +56898TIP3 H182301 10.276 3.407 9.796 -0.6631 -0.3006 -1.7888 +56898TIP3 H282302 10.408 3.470 9.759 -0.1525 -0.1917 0.1310 +56899TIP3 OH282303 1.312 2.529 8.233 0.1191 0.4706 -0.2459 +56899TIP3 H182304 1.354 2.497 8.153 0.6802 -0.2303 0.3157 +56899TIP3 H282305 1.384 2.558 8.289 0.0427 -1.8681 1.2151 +56900TIP3 OH282306 3.453 0.055 9.169 -0.8488 0.2286 0.1989 +56900TIP3 H182307 3.373 0.088 9.127 0.0566 2.5086 0.1442 +56900TIP3 H282308 3.518 0.054 9.100 0.0454 1.7491 0.9739 +56901TIP3 OH282309 11.009 1.384 7.784 -0.3614 0.0637 -0.1889 +56901TIP3 H182310 11.023 1.478 7.779 -1.6432 0.3193 0.6203 +56901TIP3 H282311 11.088 1.346 7.747 0.1026 1.4557 -0.6864 +56902TIP3 OH282312 2.765 3.875 2.236 0.3975 0.0843 0.0186 +56902TIP3 H182313 2.792 3.788 2.267 1.3648 0.4718 0.3142 +56902TIP3 H282314 2.822 3.935 2.284 -1.4584 1.0095 1.1674 +56903TIP3 OH282315 4.456 10.536 14.477 0.8233 0.2184 -0.4511 +56903TIP3 H182316 4.482 10.483 14.402 -0.5948 -0.3659 -0.5579 +56903TIP3 H282317 4.406 10.477 14.532 1.3138 0.8082 0.6636 +56904TIP3 OH282318 9.993 11.170 11.560 0.5619 0.1337 -0.5890 +56904TIP3 H182319 10.078 11.172 11.604 0.7060 2.5149 -0.8572 +56904TIP3 H282320 9.962 11.080 11.572 1.3981 0.1566 2.7822 +56905TIP3 OH282321 10.132 8.552 8.854 0.1475 -0.0716 -0.4786 +56905TIP3 H182322 10.123 8.583 8.944 1.5138 -0.3654 -0.2072 +56905TIP3 H282323 10.117 8.630 8.801 -0.4379 0.1562 0.0124 +56906TIP3 OH282324 4.569 7.639 14.138 -0.2245 -0.0024 -0.4749 +56906TIP3 H182325 4.535 7.568 14.192 0.4407 -0.4938 -0.6856 +56906TIP3 H282326 4.542 7.719 14.183 -0.2865 -0.3993 0.2040 +56907TIP3 OH282327 1.156 7.418 9.368 -0.1015 -0.1521 -0.3085 +56907TIP3 H182328 1.068 7.448 9.389 0.8746 2.3424 0.6291 +56907TIP3 H282329 1.201 7.417 9.453 1.3296 0.7232 -1.0217 +56908TIP3 OH282330 1.514 11.155 9.110 0.4881 -0.5709 -0.1862 +56908TIP3 H182331 1.496 11.067 9.142 -1.9263 -0.3415 -0.6960 +56908TIP3 H282332 1.478 11.213 9.177 1.8127 0.0530 0.0138 +56909TIP3 OH282333 5.832 2.162 15.265 -0.0729 0.1028 0.8564 +56909TIP3 H182334 5.839 2.070 15.241 -0.5386 -0.3779 2.4112 +56909TIP3 H282335 5.739 2.176 15.282 0.1526 0.5209 1.8237 +56910TIP3 OH282336 2.892 7.591 0.716 -0.4043 0.3688 -0.2656 +56910TIP3 H182337 2.907 7.498 0.735 -1.2727 0.5408 1.3630 +56910TIP3 H282338 2.978 7.623 0.687 0.0177 -0.8238 -0.3987 +56911TIP3 OH282339 4.006 8.960 13.174 -0.2473 -0.4184 0.4213 +56911TIP3 H182340 4.054 9.030 13.129 -0.9323 -0.0237 0.2975 +56911TIP3 H282341 3.937 8.934 13.113 0.0210 -1.2371 0.4499 +56912TIP3 OH282342 9.332 5.459 10.245 -0.1832 0.1039 0.4759 +56912TIP3 H182343 9.303 5.547 10.219 -1.4952 -0.2344 0.7463 +56912TIP3 H282344 9.349 5.467 10.339 0.6842 0.3104 0.3121 +56913TIP3 OH282345 1.673 5.889 9.678 0.2190 -0.0359 0.4215 +56913TIP3 H182346 1.741 5.838 9.721 1.4193 -0.0802 -1.4488 +56913TIP3 H282347 1.656 5.843 9.596 -1.1806 0.6728 0.2759 +56914TIP3 OH282348 1.957 2.758 1.015 -0.2714 -0.5873 -0.0385 +56914TIP3 H182349 1.984 2.846 0.988 0.1222 -0.8135 -0.4022 +56914TIP3 H282350 1.883 2.772 1.074 -1.2020 -0.0637 -1.2657 +56915TIP3 OH282351 7.997 4.086 15.495 0.1769 0.0305 0.1289 +56915TIP3 H182352 7.981 4.020 15.428 -0.1433 -0.2155 0.4477 +56915TIP3 H282353 7.914 4.096 15.540 0.0224 1.1781 -0.3719 +56916TIP3 OH282354 9.518 10.837 10.446 -0.1544 0.0747 -0.0546 +56916TIP3 H182355 9.462 10.892 10.501 -0.5094 -1.1604 0.8728 +56916TIP3 H282356 9.459 10.798 10.382 -0.0248 0.2220 -0.2668 +56917TIP3 OH282357 5.274 7.403 7.256 0.1394 0.2971 -0.1046 +56917TIP3 H182358 5.302 7.492 7.238 -1.4808 0.6660 -1.0257 +56917TIP3 H282359 5.351 7.361 7.295 0.6331 2.3401 1.2918 +56918TIP3 OH282360 0.235 0.675 20.445 0.2441 0.4711 -0.2942 +56918TIP3 H182361 0.220 0.769 20.434 0.9805 0.5269 -0.8762 +56918TIP3 H282362 0.160 0.645 20.496 1.5654 1.9550 2.8003 +56919TIP3 OH282363 6.788 0.699 11.714 0.2689 -0.5096 0.1684 +56919TIP3 H182364 6.844 0.621 11.718 -1.1873 -1.5468 2.2723 +56919TIP3 H282365 6.811 0.748 11.793 0.2397 0.5579 -0.4757 +56920TIP3 OH282366 10.995 9.994 13.634 0.3559 -0.7989 -0.8401 +56920TIP3 H182367 10.999 10.073 13.580 -0.2701 1.2548 1.9150 +56920TIP3 H282368 10.910 9.998 13.678 0.0242 -3.3906 -1.0636 +56921TIP3 OH282369 5.410 9.519 10.685 0.3937 -0.5792 -0.5713 +56921TIP3 H182370 5.402 9.441 10.740 2.0752 -1.0685 -0.9691 +56921TIP3 H282371 5.443 9.487 10.602 -1.7328 0.2073 -1.8085 +56922TIP3 OH282372 6.629 11.095 10.883 0.1200 -0.4232 0.0364 +56922TIP3 H182373 6.634 11.067 10.791 1.9048 0.1702 -0.1023 +56922TIP3 H282374 6.717 11.079 10.917 -0.8505 -1.7994 2.0337 +56923TIP3 OH282375 4.307 4.901 0.968 -0.1648 0.3532 0.2264 +56923TIP3 H182376 4.254 4.831 1.006 -1.7240 1.2880 -0.1660 +56923TIP3 H282377 4.293 4.976 1.026 -0.2514 0.9564 -0.5655 +56924TIP3 OH282378 0.817 10.314 14.648 -0.9221 -0.2330 -0.5031 +56924TIP3 H182379 0.895 10.367 14.635 -1.0351 -0.3383 -1.7181 +56924TIP3 H282380 0.749 10.358 14.596 -1.7756 0.0781 0.8349 +56925TIP3 OH282381 3.026 3.784 12.312 0.0042 0.7770 -0.1279 +56925TIP3 H182382 3.067 3.722 12.373 0.2763 -0.4070 -1.4606 +56925TIP3 H282383 2.953 3.821 12.361 -0.2837 -0.7504 0.6656 +56926TIP3 OH282384 4.770 10.422 13.472 -0.3198 -0.0664 -0.6797 +56926TIP3 H182385 4.777 10.346 13.414 -0.3800 -1.4986 1.1097 +56926TIP3 H282386 4.848 10.475 13.451 1.2260 -1.9895 -0.1051 +56927TIP3 OH282387 5.404 2.603 12.719 -0.4876 -0.2122 -0.4498 +56927TIP3 H182388 5.472 2.662 12.686 -0.3091 -0.2444 -0.1447 +56927TIP3 H282389 5.351 2.658 12.777 -0.8671 -0.1283 -0.8652 +56928TIP3 OH282390 2.436 3.795 4.178 0.2143 0.4726 -0.3312 +56928TIP3 H182391 2.375 3.722 4.164 -0.4913 0.6242 1.5781 +56928TIP3 H282392 2.394 3.869 4.134 -0.6301 0.4037 0.3256 +56929TIP3 OH282393 3.796 6.823 15.340 -0.1458 -0.3567 -0.0450 +56929TIP3 H182394 3.706 6.804 15.367 -0.4326 -0.1128 -0.7913 +56929TIP3 H282395 3.850 6.789 15.411 -0.6666 -3.1480 -0.8391 +56930TIP3 OH282396 4.818 10.655 21.219 -1.0505 0.1997 0.4375 +56930TIP3 H182397 4.872 10.614 21.151 0.2408 -0.4975 1.8105 +56930TIP3 H282398 4.795 10.583 21.278 0.2806 1.1927 2.2703 +56931TIP3 OH282399 3.938 2.336 11.387 0.3604 0.4434 -0.0185 +56931TIP3 H182400 3.934 2.244 11.411 -3.3099 1.0746 2.7248 +56931TIP3 H282401 3.936 2.337 11.291 -1.6975 -2.3426 -0.0994 +56932TIP3 OH282402 3.978 10.214 14.054 0.1763 0.5189 -0.6440 +56932TIP3 H182403 4.000 10.203 13.961 0.8262 1.3257 -0.5913 +56932TIP3 H282404 3.978 10.309 14.068 0.7867 0.3830 0.3496 +56933TIP3 OH282405 10.093 0.030 10.754 0.0482 0.7896 0.5780 +56933TIP3 H182406 10.090 0.123 10.777 0.6951 0.8430 0.4512 +56933TIP3 H282407 10.160 0.024 10.687 -0.3122 0.2939 0.2570 +56934TIP3 OH282408 0.017 4.547 0.682 0.0804 0.2194 -0.1260 +56934TIP3 H182409 0.023 4.530 0.588 2.0224 0.1750 -0.0370 +56934TIP3 H282410 0.004 4.461 0.721 -0.8232 0.2478 -0.3230 +56935TIP3 OH282411 1.210 4.812 22.570 0.2530 0.6333 -0.4009 +56935TIP3 H182412 1.254 4.896 22.582 -0.2063 0.9544 -0.8990 +56935TIP3 H282413 1.158 4.823 22.490 0.7816 -0.3690 -0.9131 +56936TIP3 OH282414 7.756 6.084 14.021 0.2858 -0.3973 0.5405 +56936TIP3 H182415 7.730 6.021 14.088 2.0759 -1.4402 0.3107 +56936TIP3 H282416 7.748 6.036 13.939 -3.3891 1.3205 -0.3200 +56937TIP3 OH282417 3.974 3.905 15.079 0.3967 -0.1016 -0.0969 +56937TIP3 H182418 4.030 3.856 15.018 0.8943 0.4675 -0.1069 +56937TIP3 H282419 4.018 3.897 15.163 0.4838 0.3321 -0.1003 +56938TIP3 OH282420 8.104 10.406 2.069 -0.1869 -0.1577 0.1909 +56938TIP3 H182421 8.037 10.472 2.091 -0.4064 -0.7376 1.3567 +56938TIP3 H282422 8.055 10.338 2.024 0.2851 1.0876 -2.3616 +56939TIP3 OH282423 11.590 0.501 14.739 0.2293 0.5589 -0.4272 +56939TIP3 H182424 11.594 0.409 14.714 -0.0488 0.3719 0.2215 +56939TIP3 H282425 11.573 0.501 14.833 1.1296 1.2612 -0.2387 +56940TIP3 OH282426 6.970 4.351 14.179 0.0281 -0.3395 -0.2789 +56940TIP3 H182427 6.945 4.438 14.209 1.3206 -0.0721 0.0937 +56940TIP3 H282428 6.888 4.301 14.179 -0.4119 0.3149 1.4256 +56941TIP3 OH282429 11.104 7.011 14.236 0.2082 -0.5156 0.0474 +56941TIP3 H182430 11.147 6.963 14.307 -0.3305 1.2514 1.6453 +56941TIP3 H282431 11.015 7.026 14.268 0.2151 1.0964 -0.6093 +56942TIP3 OH282432 8.997 10.171 12.164 0.0767 0.3228 -1.0140 +56942TIP3 H182433 8.939 10.247 12.164 -0.3806 0.1513 2.3720 +56942TIP3 H282434 9.084 10.207 12.179 -0.3634 0.2786 2.5451 +56943TIP3 OH282435 4.628 9.193 0.451 0.6797 0.5065 0.1425 +56943TIP3 H182436 4.701 9.180 0.390 0.6314 0.8529 0.0065 +56943TIP3 H282437 4.550 9.179 0.398 0.6283 -2.2270 0.8144 +56944TIP3 OH282438 5.722 9.975 9.865 0.8785 0.0031 -0.6923 +56944TIP3 H182439 5.807 9.949 9.830 0.8606 0.4126 -1.0652 +56944TIP3 H282440 5.677 9.893 9.886 2.6885 -0.2631 2.9011 +56945TIP3 OH282441 3.979 4.412 13.651 -0.2933 -0.1334 0.3241 +56945TIP3 H182442 4.075 4.410 13.656 -0.1939 -0.5550 -1.1352 +56945TIP3 H282443 3.954 4.490 13.701 0.9593 1.1260 -0.9099 +56946TIP3 OH282444 10.354 7.771 0.704 0.0560 0.2604 -0.2105 +56946TIP3 H182445 10.435 7.821 0.717 -0.5037 1.4050 -0.8784 +56946TIP3 H282446 10.299 7.829 0.651 -0.7146 -1.0084 -0.8552 +56947TIP3 OH282447 4.395 9.925 20.858 -0.0131 0.2977 -0.5167 +56947TIP3 H182448 4.442 9.856 20.812 0.8932 0.5749 -0.0601 +56947TIP3 H282449 4.465 9.981 20.893 -0.7118 1.2971 -0.6566 +56948TIP3 OH282450 11.701 7.215 13.657 0.5373 0.7742 -0.2735 +56948TIP3 H182451 11.735 7.131 13.626 -0.1751 0.4626 -0.2314 +56948TIP3 H282452 11.613 7.221 13.620 -0.8237 -0.1299 2.5078 +56949TIP3 OH282453 7.760 8.058 9.845 -0.2989 0.0563 0.3041 +56949TIP3 H182454 7.747 8.101 9.761 1.2027 -0.5150 -0.2488 +56949TIP3 H282455 7.808 8.122 9.898 1.8625 -0.8153 -0.4922 +56950TIP3 OH282456 3.133 3.995 14.295 -0.0740 -0.3318 0.6494 +56950TIP3 H182457 3.129 4.019 14.203 -0.4519 -1.3290 0.3965 +56950TIP3 H282458 3.043 3.972 14.318 -0.0077 0.0298 1.3091 +56951TIP3 OH282459 7.657 2.589 8.680 -0.3023 -0.4015 -0.0952 +56951TIP3 H182460 7.683 2.575 8.771 0.9002 1.2576 -0.1199 +56951TIP3 H282461 7.712 2.663 8.651 -3.4187 1.8158 -0.9197 +56952TIP3 OH282462 2.447 11.077 14.928 -0.1533 -0.1098 -0.2922 +56952TIP3 H182463 2.397 11.133 14.986 0.6429 -0.2221 0.5201 +56952TIP3 H282464 2.422 10.988 14.953 1.2453 -0.2067 0.8910 +56953TIP3 OH282465 5.514 0.045 17.632 -0.3066 0.2705 -0.1196 +56953TIP3 H182466 5.593 0.025 17.682 -0.9354 1.0159 1.2070 +56953TIP3 H282467 5.491 -0.037 17.589 0.1748 -0.4170 0.9223 +56954TIP3 OH282468 0.712 0.547 15.085 -0.0513 0.1694 0.1874 +56954TIP3 H182469 0.687 0.588 15.168 -0.1125 0.8347 -0.1557 +56954TIP3 H282470 0.702 0.616 15.020 -0.7284 -0.5571 -0.5022 +56955TIP3 OH282471 3.738 3.173 22.763 0.2772 -0.5189 0.5358 +56955TIP3 H182472 3.762 3.080 22.761 0.1557 -0.5471 0.4086 +56955TIP3 H282473 3.653 3.175 22.807 -0.0712 -0.5428 -0.1389 +56956TIP3 OH282474 9.063 0.187 10.452 -0.1032 0.3117 -0.1737 +56956TIP3 H182475 9.041 0.178 10.359 -2.0033 2.5006 -0.0178 +56956TIP3 H282476 8.984 0.160 10.498 0.5110 0.1457 0.8067 +56957TIP3 OH282477 2.152 4.614 20.589 -0.2976 -1.3544 0.4552 +56957TIP3 H182478 2.209 4.688 20.568 -0.7743 -0.5413 1.8280 +56957TIP3 H282479 2.104 4.597 20.508 0.5801 -0.8601 -0.1892 +56958TIP3 OH282480 0.683 3.179 12.030 -0.0345 0.5610 0.1195 +56958TIP3 H182481 0.601 3.169 12.079 0.2384 -0.5557 0.3726 +56958TIP3 H282482 0.659 3.232 11.955 -0.7432 1.2119 0.7910 +56959TIP3 OH282483 1.824 11.685 9.513 0.4817 -0.1127 -0.4856 +56959TIP3 H182484 1.777 11.608 9.544 0.7333 -1.2770 -2.7528 +56959TIP3 H282485 1.830 11.742 9.589 -2.6383 -0.8481 0.4517 +56960TIP3 OH282486 4.806 7.860 8.790 -0.5471 0.1282 0.0266 +56960TIP3 H182487 4.792 7.931 8.853 1.7310 0.8203 -0.1691 +56960TIP3 H282488 4.825 7.904 8.708 -1.9368 -0.7700 -0.8159 +56961TIP3 OH282489 6.109 4.647 5.009 -0.3777 0.1103 -0.5363 +56961TIP3 H182490 6.189 4.643 5.063 -1.4176 -0.5850 1.0419 +56961TIP3 H282491 6.081 4.738 5.014 0.7345 0.5388 -1.7673 +56962TIP3 OH282492 11.427 5.987 7.988 0.6338 -0.1600 -0.0878 +56962TIP3 H182493 11.470 5.935 7.921 -0.2450 -0.8238 -0.1552 +56962TIP3 H282494 11.445 6.078 7.964 2.5294 -0.4036 0.2475 +56963TIP3 OH282495 6.010 0.227 4.139 -0.3317 -0.3776 0.1218 +56963TIP3 H182496 6.098 0.190 4.134 0.3964 1.2870 -0.0218 +56963TIP3 H282497 6.001 0.257 4.230 -0.9384 -0.9476 0.2591 +56964TIP3 OH282498 8.022 2.589 10.077 0.3222 0.0311 0.3056 +56964TIP3 H182499 8.112 2.600 10.048 0.2201 -1.8236 -0.8360 +56964TIP3 H282500 8.029 2.544 10.161 0.4636 -0.7357 -0.1077 +56965TIP3 OH282501 2.782 4.106 21.625 0.5298 -0.5848 -0.1301 +56965TIP3 H182502 2.716 4.058 21.675 0.8708 -0.9894 -0.0647 +56965TIP3 H282503 2.852 4.123 21.689 -0.1729 1.1998 0.2209 +56966TIP3 OH282504 5.905 0.543 14.988 -0.3776 -0.1737 -0.3692 +56966TIP3 H182505 5.990 0.536 14.944 0.1991 1.3285 0.4366 +56966TIP3 H282506 5.842 0.548 14.916 0.1231 -1.9755 -0.9743 +56967TIP3 OH282507 1.761 4.120 8.178 0.0564 0.0955 0.0232 +56967TIP3 H182508 1.710 4.107 8.098 2.1093 -0.8251 -1.1917 +56967TIP3 H282509 1.841 4.164 8.149 0.6812 0.0779 1.6176 +56968TIP3 OH282510 10.775 5.689 9.037 -0.2085 -0.5265 -1.1047 +56968TIP3 H182511 10.792 5.613 8.981 -2.2860 -0.0706 -2.4602 +56968TIP3 H282512 10.861 5.715 9.069 0.8264 -1.9834 -2.5429 +56969TIP3 OH282513 3.389 8.613 9.621 0.3971 0.4681 -0.3739 +56969TIP3 H182514 3.329 8.601 9.547 -1.6097 1.3970 1.0258 +56969TIP3 H282515 3.373 8.703 9.651 1.4655 0.2586 0.9240 +56970TIP3 OH282516 4.284 6.100 10.162 0.3221 0.6289 0.1432 +56970TIP3 H182517 4.357 6.159 10.144 0.5493 0.2366 -0.2207 +56970TIP3 H282518 4.218 6.156 10.203 0.8574 0.9637 0.5523 +56971TIP3 OH282519 2.080 5.145 13.444 0.0821 -0.2265 0.2198 +56971TIP3 H182520 2.020 5.091 13.393 0.3783 0.1225 -0.5118 +56971TIP3 H282521 2.024 5.194 13.504 -0.1796 -1.4135 0.9639 +56972TIP3 OH282522 5.765 9.183 11.716 -0.0384 0.1005 -0.2671 +56972TIP3 H182523 5.750 9.089 11.730 -1.6298 0.1486 -1.4451 +56972TIP3 H282524 5.684 9.215 11.678 0.7745 1.8205 -0.6483 +56973TIP3 OH282525 3.846 0.112 12.434 -0.0101 -0.3688 0.8248 +56973TIP3 H182526 3.925 0.157 12.465 -0.0784 -0.4738 1.1594 +56973TIP3 H282527 3.873 0.021 12.424 -0.0640 -0.3882 0.8548 +56974TIP3 OH282528 3.027 0.256 8.889 -0.5964 0.0958 0.2258 +56974TIP3 H182529 2.932 0.262 8.897 -0.5199 0.9710 0.6287 +56974TIP3 H282530 3.048 0.316 8.817 -0.4141 -0.6664 -0.3642 +56975TIP3 OH282531 9.365 10.610 12.807 0.3013 0.1216 -0.2771 +56975TIP3 H182532 9.413 10.535 12.771 1.0059 1.3597 -2.0798 +56975TIP3 H282533 9.350 10.588 12.899 0.9686 -1.9705 -0.6347 +56976TIP3 OH282534 1.145 11.117 10.601 -0.4763 -0.9060 0.1454 +56976TIP3 H182535 1.089 11.082 10.671 -0.3393 0.9172 1.2402 +56976TIP3 H282536 1.206 11.047 10.582 0.1578 -1.1286 2.6385 +56977TIP3 OH282537 0.367 6.346 10.953 -0.1045 0.3140 0.4426 +56977TIP3 H182538 0.281 6.312 10.978 0.1964 0.7175 2.1986 +56977TIP3 H282539 0.429 6.291 11.001 0.5266 1.1807 0.6412 +56978TIP3 OH282540 3.462 11.526 16.090 0.0456 0.4417 -0.0086 +56978TIP3 H182541 3.516 11.561 16.162 0.6451 1.0370 -0.7318 +56978TIP3 H282542 3.501 11.441 16.071 1.1912 1.1362 -0.9594 +56979TIP3 OH282543 1.546 9.619 2.913 -0.3642 -0.8427 0.0245 +56979TIP3 H182544 1.514 9.560 2.846 0.8399 0.2399 -1.5845 +56979TIP3 H282545 1.606 9.678 2.867 -0.8883 1.1263 1.6820 +56980TIP3 OH282546 7.608 10.894 1.936 0.2909 0.2216 0.2625 +56980TIP3 H182547 7.575 10.919 1.850 -0.8692 -2.0229 -0.0067 +56980TIP3 H282548 7.700 10.872 1.921 0.7143 1.9747 0.0806 +56981TIP3 OH282549 10.042 4.278 15.249 -0.5766 0.1880 0.2474 +56981TIP3 H182550 9.959 4.231 15.259 -1.2726 1.5463 1.1736 +56981TIP3 H282551 10.104 4.230 15.305 -1.2351 0.2888 1.0785 +56982TIP3 OH282552 4.202 2.876 11.642 0.1337 0.3984 -0.5148 +56982TIP3 H182553 4.275 2.865 11.581 0.1577 -0.0976 -0.3942 +56982TIP3 H282554 4.128 2.834 11.600 0.3466 -0.6909 0.1549 +56983TIP3 OH282555 1.336 2.407 11.457 0.6471 -0.5830 0.1838 +56983TIP3 H182556 1.404 2.342 11.442 1.4227 -0.2970 2.1603 +56983TIP3 H282557 1.267 2.383 11.396 1.7285 -2.0520 -0.5346 +56984TIP3 OH282558 6.390 2.345 11.180 -0.0744 0.2205 -0.7436 +56984TIP3 H182559 6.303 2.381 11.196 0.9066 2.9752 -1.0400 +56984TIP3 H282560 6.444 2.383 11.249 1.6959 2.1357 -3.0228 +56985TIP3 OH282561 2.611 0.088 7.673 0.1940 -0.2526 -0.2210 +56985TIP3 H182562 2.604 0.104 7.767 -1.0025 -0.2044 -0.3060 +56985TIP3 H282563 2.546 0.019 7.656 0.5252 -0.3823 -0.9885 +56986TIP3 OH282564 2.753 2.750 9.493 0.3472 0.4551 0.0889 +56986TIP3 H182565 2.669 2.711 9.470 0.4374 1.0140 -1.2616 +56986TIP3 H282566 2.750 2.757 9.589 -1.7327 1.7131 0.0034 +56987TIP3 OH282567 4.103 2.457 10.457 0.7514 -0.0317 0.5576 +56987TIP3 H182568 4.129 2.433 10.368 0.0704 -0.8666 0.5746 +56987TIP3 H282569 4.183 2.493 10.496 1.1613 -0.0411 -0.2501 +56988TIP3 OH282570 10.449 8.291 8.642 -0.2439 0.8729 0.1900 +56988TIP3 H182571 10.457 8.365 8.581 -0.0593 0.1466 -0.6858 +56988TIP3 H282572 10.362 8.255 8.625 0.5151 -0.4774 -0.9928 +56989TIP3 OH282573 7.552 3.870 8.133 -0.0321 0.0099 0.3157 +56989TIP3 H182574 7.603 3.795 8.104 0.6798 -0.4691 2.6039 +56989TIP3 H282575 7.614 3.942 8.135 -0.5297 0.5114 -1.1142 +56990TIP3 OH282576 8.587 9.541 22.483 -0.0535 -0.0193 -0.2228 +56990TIP3 H182577 8.537 9.607 22.435 1.2729 0.4607 -1.0155 +56990TIP3 H282578 8.672 9.583 22.499 -0.2447 -0.3895 2.0603 +56991TIP3 OH282579 6.505 6.287 1.988 -0.0487 0.0117 -0.3763 +56991TIP3 H182580 6.573 6.333 1.939 -0.8738 0.7125 -0.8851 +56991TIP3 H282581 6.461 6.355 2.038 -2.1011 0.0263 -2.0895 +56992TIP3 OH282582 8.563 11.543 14.460 0.0833 0.0611 -0.2396 +56992TIP3 H182583 8.591 11.573 14.374 1.1180 0.6434 0.2785 +56992TIP3 H282584 8.468 11.557 14.460 0.3266 2.1216 -0.5205 +56993TIP3 OH282585 3.545 2.004 13.710 -0.4119 -0.1560 0.0903 +56993TIP3 H182586 3.499 2.085 13.689 1.7920 0.9383 -0.7663 +56993TIP3 H282587 3.560 1.962 13.626 -0.0434 -0.6173 0.3785 +56994TIP3 OH282588 7.464 1.801 9.418 0.0009 -0.1100 0.3522 +56994TIP3 H182589 7.407 1.855 9.473 -1.7978 -1.4316 -0.1145 +56994TIP3 H282590 7.429 1.712 9.427 1.9693 -0.9743 -0.0360 +56995TIP3 OH282591 6.189 7.636 14.948 0.3061 0.2663 0.4401 +56995TIP3 H182592 6.234 7.654 14.866 -0.8554 1.2810 -0.0025 +56995TIP3 H282593 6.196 7.718 14.997 1.3769 -0.4653 1.5661 +56996TIP3 OH282594 7.937 3.544 3.364 -0.2652 -0.4140 -0.0814 +56996TIP3 H182595 7.898 3.465 3.401 -1.3017 0.4055 0.6493 +56996TIP3 H282596 7.896 3.616 3.413 -0.1237 0.6239 -1.4228 +56997TIP3 OH282597 9.163 2.467 9.245 -0.3068 0.5510 0.1291 +56997TIP3 H182598 9.152 2.426 9.331 -0.5668 2.3713 1.0025 +56997TIP3 H282599 9.254 2.450 9.222 -0.8484 -2.1023 -0.4479 +56998TIP3 OH282600 2.977 2.757 10.240 -0.1940 -0.1248 0.7213 +56998TIP3 H182601 2.973 2.843 10.282 2.3216 0.1971 0.4245 +56998TIP3 H282602 3.039 2.708 10.293 -0.9675 -1.5066 0.3876 +56999TIP3 OH282603 10.578 4.577 15.501 0.6014 -0.4690 1.3139 +56999TIP3 H182604 10.644 4.553 15.566 1.5592 -0.4058 0.3918 +56999TIP3 H282605 10.594 4.670 15.483 1.2778 -0.8065 -0.0138 +57000TIP3 OH282606 6.431 9.033 13.039 0.4458 -0.0091 -0.7206 +57000TIP3 H182607 6.441 9.028 13.134 1.3364 0.0223 -0.8050 +57000TIP3 H282608 6.338 9.056 13.026 0.2281 -0.3648 0.1214 +57001TIP3 OH282609 6.240 10.157 13.974 0.0557 0.5878 0.0056 +57001TIP3 H182610 6.293 10.187 13.900 2.1228 -0.2471 1.0825 +57001TIP3 H282611 6.151 10.152 13.939 0.4064 3.1938 -1.5573 +57002TIP3 OH282612 5.863 10.129 11.212 -0.1812 0.0687 -0.1763 +57002TIP3 H182613 5.768 10.123 11.212 -0.1970 0.2133 -0.8753 +57002TIP3 H282614 5.882 10.213 11.170 0.2591 -0.1498 -0.4323 +57003TIP3 OH282615 2.238 8.627 10.494 0.3425 -0.3849 -0.4836 +57003TIP3 H182616 2.244 8.649 10.587 -1.2288 0.3146 -0.5220 +57003TIP3 H282617 2.154 8.583 10.485 -0.8473 1.9730 -1.9842 +57004TIP3 OH282618 6.173 11.372 9.945 0.3342 0.1270 0.0830 +57004TIP3 H182619 6.123 11.381 9.864 -0.6093 3.1786 0.8935 +57004TIP3 H282620 6.264 11.384 9.919 0.0572 0.9059 -0.5470 +57005TIP3 OH282621 1.494 0.766 10.312 0.1481 0.1895 -0.6661 +57005TIP3 H182622 1.402 0.783 10.289 0.3533 -0.2789 -1.9482 +57005TIP3 H282623 1.525 0.849 10.349 -1.0994 -0.0030 0.9120 +57006TIP3 OH282624 5.818 9.685 23.345 0.2674 -0.0470 -0.8059 +57006TIP3 H182625 5.851 9.600 23.318 -0.6831 -0.5300 -0.4905 +57006TIP3 H282626 5.889 9.746 23.327 1.4330 -1.0893 0.1071 +57007TIP3 OH282627 11.259 1.460 13.833 -0.1509 0.0417 -0.1209 +57007TIP3 H182628 11.196 1.531 13.822 0.7911 0.9655 0.3024 +57007TIP3 H282629 11.300 1.477 13.918 -0.4006 -1.4265 0.3300 +57008TIP3 OH282630 7.703 5.732 12.121 0.5727 0.3595 -0.3959 +57008TIP3 H182631 7.682 5.824 12.137 -0.8038 -0.1536 1.0827 +57008TIP3 H282632 7.755 5.733 12.041 0.1252 2.3701 -0.7313 +57009TIP3 OH282633 8.627 2.158 9.970 0.3752 0.4212 -0.6478 +57009TIP3 H182634 8.532 2.172 9.970 0.4818 1.3768 -2.2646 +57009TIP3 H282635 8.642 2.096 10.042 -1.5567 -0.3642 -0.8568 +57010TIP3 OH282636 0.324 1.977 14.284 0.4044 -0.3933 -0.0814 +57010TIP3 H182637 0.326 2.062 14.328 -0.5879 -0.3255 -0.1420 +57010TIP3 H282638 0.236 1.944 14.300 0.4864 -1.0072 -0.8214 +57011TIP3 OH282639 0.148 6.903 10.001 -0.3439 -0.0217 -0.0416 +57011TIP3 H182640 0.078 6.917 9.937 1.7204 -1.5361 -2.8600 +57011TIP3 H282641 0.222 6.870 9.950 2.2361 0.7056 2.8615 +57012TIP3 OH282642 7.068 6.030 8.959 0.1673 0.3968 0.0060 +57012TIP3 H182643 6.994 6.068 9.006 1.1559 0.8171 1.3026 +57012TIP3 H282644 7.126 6.104 8.941 1.2383 -0.1864 0.8929 +57013TIP3 OH282645 1.116 3.241 12.203 0.4463 0.0832 -0.3110 +57013TIP3 H182646 1.209 3.223 12.191 -0.1020 -1.8371 -2.3796 +57013TIP3 H282647 1.095 3.205 12.289 1.4918 0.0405 -0.0583 +57014TIP3 OH282648 4.052 11.540 13.691 0.1801 -0.0512 -0.0358 +57014TIP3 H182649 4.069 11.633 13.677 0.2602 -0.1649 -0.7164 +57014TIP3 H282650 3.964 11.526 13.657 0.2167 -0.2473 -0.0509 +57015TIP3 OH282651 7.493 7.999 11.425 -0.0338 -0.4353 0.2967 +57015TIP3 H182652 7.525 8.041 11.505 -0.7044 1.4641 -0.3926 +57015TIP3 H282653 7.402 8.026 11.419 -1.0769 -3.5001 0.7340 +57016TIP3 OH282654 10.195 3.194 11.748 -0.0536 0.6161 -0.2885 +57016TIP3 H182655 10.165 3.111 11.712 -0.1836 0.4538 0.1921 +57016TIP3 H282656 10.219 3.174 11.839 -0.1742 1.1183 -0.1420 +57017TIP3 OH282657 8.796 9.483 8.906 0.2496 0.5566 -0.2778 +57017TIP3 H182658 8.736 9.409 8.895 0.5365 -0.0011 1.4974 +57017TIP3 H282659 8.752 9.541 8.967 0.7052 1.0681 -0.4274 +57018TIP3 OH282660 2.026 5.809 14.512 -0.1402 0.5390 -0.0229 +57018TIP3 H182661 2.055 5.839 14.598 -2.0458 -1.8892 1.6328 +57018TIP3 H282662 2.039 5.714 14.514 -0.5028 0.3780 -2.3351 +57019TIP3 OH282663 7.838 3.071 15.148 0.1965 -0.6070 0.1458 +57019TIP3 H182664 7.804 3.079 15.237 -2.1467 0.4812 -0.7801 +57019TIP3 H282665 7.923 3.027 15.159 -1.0826 -2.7144 2.6892 +57020TIP3 OH282666 1.295 8.654 8.896 -0.2019 -0.3809 -0.1530 +57020TIP3 H182667 1.221 8.713 8.877 1.5902 1.6950 -1.1390 +57020TIP3 H282668 1.370 8.712 8.904 1.6217 -2.5229 -0.7240 +57021TIP3 OH282669 0.287 7.910 13.899 -0.1912 0.2671 -0.5142 +57021TIP3 H182670 0.294 7.816 13.881 -0.4378 0.1104 0.1691 +57021TIP3 H282671 0.223 7.942 13.836 0.5553 0.1451 -1.3376 +57022TIP3 OH282672 2.838 3.344 8.406 -0.2139 0.6974 0.9950 +57022TIP3 H182673 2.894 3.417 8.431 0.5502 0.0765 1.1327 +57022TIP3 H282674 2.789 3.323 8.485 1.3821 -0.5334 1.7282 +57023TIP3 OH282675 9.844 10.230 14.319 -0.5095 -0.3688 0.0557 +57023TIP3 H182676 9.785 10.192 14.384 -0.9286 0.2154 0.0198 +57023TIP3 H282677 9.806 10.315 14.298 -0.5928 -0.7090 -1.2502 +57024TIP3 OH282678 2.084 1.765 11.457 0.6752 -0.7401 0.3289 +57024TIP3 H182679 1.992 1.783 11.474 0.3818 -1.1461 -0.7652 +57024TIP3 H282680 2.122 1.746 11.543 -0.7664 -2.8551 0.5691 +57025TIP3 OH282681 0.030 5.476 7.871 -0.7237 0.3567 0.3651 +57025TIP3 H182682 0.043 5.440 7.784 1.0392 3.3558 -0.7562 +57025TIP3 H282683 -0.065 5.478 7.882 -0.9441 -1.1626 -0.9494 +57026TIP3 OH282684 4.593 3.696 13.156 -0.0542 0.5205 -0.0776 +57026TIP3 H182685 4.596 3.666 13.065 1.0692 -0.0681 0.1393 +57026TIP3 H282686 4.527 3.766 13.156 0.2641 0.8416 -1.4269 +57027TIP3 OH282687 8.789 2.094 22.247 0.4389 -0.3886 -0.4773 +57027TIP3 H182688 8.880 2.064 22.245 0.1378 -1.3362 -1.0538 +57027TIP3 H282689 8.751 2.049 22.322 1.2519 2.6562 1.9361 +57028TIP3 OH282690 7.765 3.822 13.618 0.1368 0.9824 -0.4165 +57028TIP3 H182691 7.683 3.811 13.569 -0.3445 -0.2938 0.6271 +57028TIP3 H282692 7.801 3.904 13.585 -0.2554 0.2882 -2.7843 +57029TIP3 OH282693 2.898 9.156 9.731 -0.5657 0.0144 -0.4789 +57029TIP3 H182694 2.818 9.120 9.692 -0.6400 -0.7925 0.3714 +57029TIP3 H282695 2.966 9.139 9.666 -0.9819 0.1975 -0.9686 +57030TIP3 OH282696 8.787 7.953 14.053 0.3436 -0.0049 -0.3141 +57030TIP3 H182697 8.860 7.959 13.991 0.8278 0.3647 0.2875 +57030TIP3 H282698 8.793 7.864 14.088 1.0188 0.2874 0.3464 +57031TIP3 OH282699 9.384 5.638 14.033 0.5169 -0.0497 0.4071 +57031TIP3 H182700 9.461 5.607 13.984 1.9931 1.0719 1.9184 +57031TIP3 H282701 9.344 5.558 14.068 0.8877 -0.6542 -0.5046 +57032TIP3 OH282702 0.085 1.239 3.783 -0.0790 -0.2978 0.1298 +57032TIP3 H182703 0.010 1.203 3.829 -0.8437 0.0483 -0.8136 +57032TIP3 H282704 0.148 1.261 3.852 -1.0121 -0.2135 0.9639 +57033TIP3 OH282705 5.350 8.620 10.262 0.1860 -0.9742 -0.4508 +57033TIP3 H182706 5.440 8.586 10.264 0.1314 -1.4598 -2.8890 +57033TIP3 H282707 5.346 8.671 10.181 -0.9358 1.5661 1.0666 +57034TIP3 OH282708 0.723 9.352 3.591 -0.2919 -0.2036 0.9569 +57034TIP3 H182709 0.667 9.315 3.523 -0.1637 -1.3249 1.4409 +57034TIP3 H282710 0.719 9.447 3.577 -1.0529 -0.3646 0.0150 +57035TIP3 OH282711 5.113 4.583 13.996 0.4949 -0.2800 -0.1762 +57035TIP3 H182712 5.156 4.502 14.024 -0.1986 -0.6214 -0.0868 +57035TIP3 H282713 5.071 4.617 14.075 -0.0097 -0.3320 -0.4187 +57036TIP3 OH282714 5.029 9.648 14.144 -0.5488 0.0464 0.1938 +57036TIP3 H182715 4.950 9.614 14.186 -0.5155 0.4749 0.6133 +57036TIP3 H282716 4.996 9.707 14.076 -0.6013 0.5213 0.6165 +57037TIP3 OH282717 9.742 9.958 9.771 -0.5718 -0.1505 -0.0599 +57037TIP3 H182718 9.784 10.012 9.704 -2.0090 0.0847 -0.8295 +57037TIP3 H282719 9.698 9.889 9.721 -0.7484 -0.6179 0.7333 +57038TIP3 OH282720 2.382 4.260 21.114 -0.2379 -0.6755 -0.3242 +57038TIP3 H182721 2.345 4.173 21.133 1.4303 -1.0783 1.3816 +57038TIP3 H282722 2.366 4.310 21.194 0.6600 -0.0826 -0.5087 +57039TIP3 OH282723 8.842 6.896 10.448 0.0294 0.1370 0.1653 +57039TIP3 H182724 8.841 6.818 10.503 3.4756 -1.1448 -1.2961 +57039TIP3 H282725 8.789 6.872 10.372 1.0376 -0.8211 -0.2583 +57040TIP3 OH282726 3.198 6.367 8.471 -0.0574 -0.5065 0.1921 +57040TIP3 H182727 3.249 6.375 8.391 -0.5406 -0.6051 -0.1302 +57040TIP3 H282728 3.107 6.378 8.443 -0.1791 0.1704 0.8297 +57041TIP3 OH282729 5.355 6.973 14.915 0.4888 0.3758 0.3076 +57041TIP3 H182730 5.367 6.915 14.990 0.0847 2.1985 1.8569 +57041TIP3 H282731 5.426 6.950 14.856 1.7927 -0.0641 1.9666 +57042TIP3 OH282732 0.417 2.105 7.970 -0.4293 -0.1281 -0.1030 +57042TIP3 H182733 0.381 2.076 7.886 0.0329 -0.5323 -0.1667 +57042TIP3 H282734 0.478 2.035 7.995 -0.3125 0.1539 0.4015 +57043TIP3 OH282735 3.110 8.455 12.291 -0.7040 0.6843 0.1358 +57043TIP3 H182736 3.047 8.385 12.272 -1.0966 1.3394 -1.1132 +57043TIP3 H282737 3.186 8.410 12.327 -0.9537 -0.4074 -0.6426 +57044TIP3 OH282738 8.729 9.175 12.286 -0.5489 -0.1973 -0.0774 +57044TIP3 H182739 8.696 9.165 12.375 1.6479 -1.4316 0.6745 +57044TIP3 H282740 8.697 9.096 12.241 -1.0220 0.0509 -0.1867 +57045TIP3 OH282741 4.944 9.451 16.452 0.3982 0.0698 0.0651 +57045TIP3 H182742 5.000 9.471 16.527 2.1669 -0.7761 -0.9632 +57045TIP3 H282743 4.861 9.422 16.490 0.2994 2.1757 1.6363 +57046TIP3 OH282744 11.730 11.561 8.549 -0.0994 -0.5730 0.1169 +57046TIP3 H182745 11.695 11.478 8.581 0.7814 -1.2030 -0.4869 +57046TIP3 H282746 11.657 11.623 8.555 -0.9352 -1.5282 0.0430 +57047TIP3 OH282747 4.920 1.341 14.948 0.1640 0.0149 -0.0309 +57047TIP3 H182748 4.899 1.248 14.959 -3.7268 0.2644 -3.1665 +57047TIP3 H282749 5.005 1.341 14.903 -0.1338 -2.0922 -0.7190 +57048TIP3 OH282750 7.275 10.067 11.218 0.5437 0.1596 -0.5089 +57048TIP3 H182751 7.366 10.088 11.237 0.5027 0.1333 -0.2823 +57048TIP3 H282752 7.238 10.148 11.183 0.9827 -0.1710 -1.8144 +57049TIP3 OH282753 4.436 9.779 11.777 0.0188 0.2257 -0.2297 +57049TIP3 H182754 4.465 9.717 11.844 -0.6266 -0.6686 -0.7675 +57049TIP3 H282755 4.487 9.858 11.795 0.6013 -0.3334 0.6818 +57050TIP3 OH282756 2.173 5.574 14.554 -0.0297 0.3969 -0.2753 +57050TIP3 H182757 2.132 5.568 14.640 0.0558 -1.4107 -0.3333 +57050TIP3 H282758 2.124 5.513 14.499 0.6616 0.6476 -1.2075 +57051TIP3 OH282759 7.526 1.215 12.518 -0.2354 0.6143 -0.3437 +57051TIP3 H182760 7.493 1.125 12.526 -0.5610 0.4924 -2.4503 +57051TIP3 H282761 7.506 1.240 12.427 3.5638 1.2613 -1.1766 +57052TIP3 OH282762 9.121 11.499 12.518 0.2476 0.0716 0.0415 +57052TIP3 H182763 9.126 11.429 12.453 1.9225 1.8109 -1.8346 +57052TIP3 H282764 9.161 11.461 12.596 -0.5522 -1.6267 -0.3236 +57053TIP3 OH282765 7.151 6.992 12.675 0.7464 -0.1791 0.3530 +57053TIP3 H182766 7.144 6.932 12.600 2.4961 -0.2376 0.1916 +57053TIP3 H282767 7.094 6.954 12.741 0.4697 -1.0627 -0.3671 +57054TIP3 OH282768 8.132 10.421 12.522 0.2034 0.5136 0.2655 +57054TIP3 H182769 8.116 10.515 12.536 -0.7547 0.2047 1.5193 +57054TIP3 H282770 8.044 10.384 12.510 0.6062 -0.1748 -0.6159 +57055TIP3 OH282771 1.035 0.929 14.701 -0.1906 0.5726 0.2606 +57055TIP3 H182772 1.010 0.854 14.754 0.7343 1.1014 1.4867 +57055TIP3 H282773 1.107 0.971 14.749 -0.0090 1.6702 -0.8888 +57056TIP3 OH282774 3.460 10.776 9.033 -0.0882 0.2551 -0.3702 +57056TIP3 H182775 3.406 10.761 9.111 -0.8678 0.6662 -0.8218 +57056TIP3 H282776 3.422 10.853 8.992 0.0255 -0.2381 -1.4225 +57057TIP3 OH282777 10.313 10.716 7.446 0.2964 0.2664 -0.3816 +57057TIP3 H182778 10.331 10.720 7.540 2.7311 2.1063 -0.8169 +57057TIP3 H282779 10.317 10.623 7.425 -0.2859 -0.1916 1.3050 +57058TIP3 OH282780 2.555 6.067 8.408 0.3997 0.4746 0.4761 +57058TIP3 H182781 2.623 6.023 8.458 0.1828 0.1590 0.4969 +57058TIP3 H282782 2.548 6.154 8.448 0.0442 0.1339 1.1694 +57059TIP3 OH282783 10.877 11.506 10.468 0.9407 -0.1613 -0.0267 +57059TIP3 H182784 10.924 11.521 10.550 1.7686 -0.1719 -0.4970 +57059TIP3 H282785 10.825 11.585 10.456 1.0242 -0.0425 0.3673 +57060TIP3 OH282786 10.720 0.106 8.215 -0.1473 -0.1479 -0.6766 +57060TIP3 H182787 10.784 0.084 8.283 1.2998 -0.3205 -2.0305 +57060TIP3 H282788 10.675 0.184 8.249 1.2464 0.3837 0.0456 +57061TIP3 OH282789 0.475 11.557 10.282 -0.2444 0.0481 -0.4443 +57061TIP3 H182790 0.459 11.651 10.275 -0.9423 0.0097 0.3897 +57061TIP3 H282791 0.570 11.548 10.274 0.0912 1.0689 1.5840 +57062TIP3 OH282792 9.834 0.879 14.365 0.3869 -0.1931 0.0628 +57062TIP3 H182793 9.758 0.904 14.312 0.1070 -0.5271 0.2993 +57062TIP3 H282794 9.881 0.815 14.311 0.1263 -0.4997 0.1945 +57063TIP3 OH282795 8.369 10.289 12.483 -0.1828 -0.4730 0.0749 +57063TIP3 H182796 8.380 10.258 12.573 0.9060 1.1994 0.5523 +57063TIP3 H282797 8.295 10.349 12.488 1.6439 1.8972 0.5423 +57064TIP3 OH282798 11.136 0.266 9.277 -0.4591 -0.7660 0.2214 +57064TIP3 H182799 11.089 0.234 9.354 -0.6220 0.7537 0.7900 +57064TIP3 H282800 11.223 0.226 9.283 -0.0261 0.3266 1.9410 +57065TIP3 OH282801 5.408 10.451 15.502 -0.0207 -0.0821 -0.2954 +57065TIP3 H182802 5.400 10.492 15.416 2.1508 1.9992 0.4032 +57065TIP3 H282803 5.346 10.499 15.558 -1.3290 -1.3416 -0.5998 +57066TIP3 OH282804 4.778 11.056 14.176 0.1704 0.2767 -0.1761 +57066TIP3 H182805 4.846 11.039 14.111 -0.2725 -1.0318 -0.3252 +57066TIP3 H282806 4.805 11.006 14.253 -0.6100 -0.2853 -0.2453 +57067TIP3 OH282807 8.749 6.023 14.506 -0.0534 -0.2892 -0.1794 +57067TIP3 H182808 8.835 6.062 14.525 -0.6075 0.5532 0.6666 +57067TIP3 H282809 8.711 6.006 14.593 -0.2974 -1.6861 -0.5380 +57068TIP3 OH282810 1.782 2.540 12.559 0.6360 -0.1942 -0.0522 +57068TIP3 H182811 1.870 2.531 12.594 0.3658 -0.2518 0.6121 +57068TIP3 H282812 1.739 2.457 12.578 0.3591 -0.0818 -0.1654 +57069TIP3 OH282813 3.532 0.509 12.298 0.1965 -0.1741 0.1057 +57069TIP3 H182814 3.521 0.603 12.284 0.2338 0.1624 2.0580 +57069TIP3 H282815 3.491 0.469 12.222 0.5042 1.4201 -0.9505 +57070TIP3 OH282816 1.123 2.282 7.341 0.0404 -0.0231 -0.2110 +57070TIP3 H182817 1.071 2.345 7.391 -1.0083 -0.9073 -0.1479 +57070TIP3 H282818 1.172 2.234 7.408 0.1999 0.1614 -0.1944 +57071TIP3 OH282819 9.361 6.535 21.413 -0.7468 -0.0099 0.2818 +57071TIP3 H182820 9.270 6.554 21.391 -0.4635 -0.9287 -2.0378 +57071TIP3 H282821 9.407 6.617 21.399 -1.1898 0.4262 1.3450 +57072TIP3 OH282822 5.879 6.465 13.428 -0.3082 0.7906 -0.2575 +57072TIP3 H182823 5.807 6.459 13.491 -0.7242 -2.8131 -0.8728 +57072TIP3 H282824 5.839 6.439 13.344 1.1992 1.0775 -1.0944 +57073TIP3 OH282825 2.323 1.390 10.664 0.0012 0.4194 -0.2235 +57073TIP3 H182826 2.297 1.344 10.744 -3.9068 -1.4112 -2.2231 +57073TIP3 H282827 2.272 1.470 10.664 -0.2799 0.2508 -1.0010 +57074TIP3 OH282828 4.747 9.963 13.526 0.2459 0.0790 -0.4604 +57074TIP3 H182829 4.770 9.965 13.433 0.1779 1.4358 -0.4669 +57074TIP3 H282830 4.773 10.050 13.559 1.4515 -0.8021 1.0757 +57075TIP3 OH282831 4.912 9.230 8.177 0.8388 0.3400 -0.4037 +57075TIP3 H182832 4.998 9.234 8.218 0.7230 -0.0267 -0.1223 +57075TIP3 H282833 4.892 9.137 8.171 -0.5529 0.4395 1.7113 +57076TIP3 OH282834 0.086 5.755 9.102 0.0086 0.5423 0.1378 +57076TIP3 H182835 0.160 5.795 9.056 -0.2621 1.7624 0.7363 +57076TIP3 H282836 0.112 5.663 9.113 1.4256 0.9394 0.3335 +57077TIP3 OH282837 4.929 4.030 12.032 0.3059 0.7846 -0.0257 +57077TIP3 H182838 4.875 4.037 12.110 1.7052 -2.3231 1.3591 +57077TIP3 H282839 5.001 3.972 12.057 2.4467 2.0157 -2.7817 +57078TIP3 OH282840 10.035 4.126 8.716 -0.5088 -0.8759 -0.6989 +57078TIP3 H182841 9.976 4.145 8.644 1.3135 -1.9359 -2.5616 +57078TIP3 H282842 10.082 4.209 8.731 -1.8213 -0.2716 0.2285 +57079TIP3 OH282843 1.376 1.901 9.408 -0.7091 -0.0890 -0.5268 +57079TIP3 H182844 1.313 1.928 9.476 3.7486 2.5727 3.1268 +57079TIP3 H282845 1.382 1.806 9.417 -0.4431 0.1416 2.8716 +57080TIP3 OH282846 9.734 6.086 0.898 -0.2269 -0.0121 0.3507 +57080TIP3 H182847 9.734 6.021 0.827 -2.4138 -0.7556 0.9449 +57080TIP3 H282848 9.742 6.170 0.853 -0.2405 -0.5423 -0.6892 +57081TIP3 OH282849 8.943 7.578 8.075 0.2876 0.2145 0.4053 +57081TIP3 H182850 8.886 7.504 8.055 -2.0033 2.0639 -0.3582 +57081TIP3 H282851 8.960 7.571 8.169 -0.7242 -0.7047 0.5317 +57082TIP3 OH282852 8.831 5.723 12.530 -0.4726 0.4691 -0.4088 +57082TIP3 H182853 8.741 5.711 12.498 -0.7617 -0.6764 0.7280 +57082TIP3 H282854 8.885 5.670 12.471 -0.8491 -0.6520 0.2112 +57083TIP3 OH282855 4.964 7.589 13.461 0.1182 -0.3121 -0.3108 +57083TIP3 H182856 5.058 7.577 13.447 0.7311 2.1173 1.2746 +57083TIP3 H282857 4.941 7.665 13.408 -0.1566 1.2612 1.9605 +57084TIP3 OH282858 0.293 7.578 3.135 0.0983 -0.8369 -0.5504 +57084TIP3 H182859 0.249 7.601 3.217 -1.3097 -0.1875 -1.4722 +57084TIP3 H282860 0.342 7.498 3.156 -0.8210 -1.0884 0.7297 +57085TIP3 OH282861 2.980 1.960 13.659 -0.3138 -0.0624 -0.6337 +57085TIP3 H182862 2.917 1.984 13.727 -1.8016 0.3257 -2.0817 +57085TIP3 H282863 3.025 2.042 13.638 0.4914 -0.2778 0.1830 +57086TIP3 OH282864 10.439 3.611 0.130 -0.1221 -0.2345 0.0767 +57086TIP3 H182865 10.362 3.623 0.186 0.5404 0.8325 0.7931 +57086TIP3 H282866 10.505 3.572 0.188 -0.0244 -0.8809 -0.4571 +57087TIP3 OH282867 3.685 7.851 13.023 -0.2420 -0.3964 -0.3524 +57087TIP3 H182868 3.731 7.787 13.076 0.1028 -0.1629 -0.3694 +57087TIP3 H282869 3.612 7.802 12.984 -0.4374 -0.5880 0.2519 +57088TIP3 OH282870 4.572 2.710 12.744 -0.0492 0.1220 0.0633 +57088TIP3 H182871 4.663 2.738 12.751 0.0162 -0.2012 0.6090 +57088TIP3 H282872 4.555 2.665 12.827 -0.3472 -0.8642 -0.5163 +57089TIP3 OH282873 10.129 8.988 8.829 0.3114 0.1476 0.2455 +57089TIP3 H182874 10.065 8.951 8.890 0.2426 1.1815 0.8353 +57089TIP3 H282875 10.159 8.913 8.778 0.1047 -0.6959 1.3090 +57090TIP3 OH282876 0.044 11.383 13.595 -0.0825 -0.0275 0.1681 +57090TIP3 H182877 0.063 11.472 13.565 -0.5618 0.1255 0.3001 +57090TIP3 H282878 0.094 11.327 13.537 -1.9408 0.1857 -1.7645 +57091TIP3 OH282879 0.857 10.140 9.856 0.5736 -0.4536 -0.6594 +57091TIP3 H182880 0.871 10.143 9.761 0.5611 1.7423 -0.6520 +57091TIP3 H282881 0.872 10.049 9.880 -0.8983 -1.3896 -2.9859 +57092TIP3 OH282882 10.305 10.260 14.408 0.8619 -0.0280 -0.2296 +57092TIP3 H182883 10.397 10.256 14.381 0.7557 -0.1747 -0.5879 +57092TIP3 H282884 10.295 10.189 14.472 0.4240 -1.6909 -2.0364 +57093TIP3 OH282885 6.506 1.401 22.815 0.6152 -0.4753 -0.3494 +57093TIP3 H182886 6.437 1.411 22.750 -0.6687 0.2596 1.0517 +57093TIP3 H282887 6.481 1.324 22.866 -0.6519 1.2244 1.7779 +57094TIP3 OH282888 2.916 6.430 9.736 0.1272 -0.0388 0.3518 +57094TIP3 H182889 2.869 6.434 9.653 3.8414 1.3793 -1.9516 +57094TIP3 H282890 2.895 6.513 9.779 -0.1585 0.2003 -0.2350 +57095TIP3 OH282891 9.751 3.985 12.635 -0.6372 -0.6266 -0.6266 +57095TIP3 H182892 9.745 3.917 12.568 0.0755 -1.3928 0.0574 +57095TIP3 H282893 9.750 4.067 12.586 0.4941 -1.1770 -1.6278 +57096TIP3 OH282894 3.321 2.429 14.208 -0.1008 -0.8668 -0.0888 +57096TIP3 H182895 3.290 2.513 14.173 1.3663 0.6335 1.9329 +57096TIP3 H282896 3.304 2.366 14.138 -2.5678 0.8123 -1.1470 +57097TIP3 OH282897 10.758 6.351 11.816 -0.7835 -0.0581 0.1596 +57097TIP3 H182898 10.801 6.348 11.901 -1.4602 -2.6476 0.4856 +57097TIP3 H282899 10.805 6.419 11.768 0.2630 0.7841 2.2189 +57098TIP3 OH282900 10.497 9.653 16.162 0.6065 -0.4130 0.0071 +57098TIP3 H182901 10.477 9.705 16.240 2.3193 0.4131 -0.0637 +57098TIP3 H282902 10.491 9.716 16.090 -2.0546 -1.3858 -0.7540 +57099TIP3 OH282903 5.903 0.209 16.021 0.3476 -0.1261 -0.6536 +57099TIP3 H182904 5.925 0.122 16.054 -0.5425 -0.5560 -1.1683 +57099TIP3 H282905 5.985 0.258 16.029 0.5601 -0.6466 0.7524 +57100TIP3 OH282906 1.740 3.958 20.529 -0.2089 0.4965 -0.0483 +57100TIP3 H182907 1.741 3.872 20.488 -0.8675 -0.3244 1.5661 +57100TIP3 H282908 1.806 4.008 20.482 0.5618 -1.0603 -0.6802 +57101TIP3 OH282909 7.323 8.841 3.379 -0.1432 -0.2310 0.1035 +57101TIP3 H182910 7.403 8.796 3.407 0.2578 0.1328 -0.4446 +57101TIP3 H282911 7.254 8.800 3.431 0.1221 -1.9191 -0.7902 +57102TIP3 OH282912 0.709 10.078 10.694 0.2926 0.2135 0.1670 +57102TIP3 H182913 0.700 10.126 10.777 1.2250 -1.1569 1.1188 +57102TIP3 H282914 0.710 10.146 10.627 -0.1593 1.3935 1.3085 +57103TIP3 OH282915 1.602 2.029 12.603 0.3350 0.3968 0.2147 +57103TIP3 H182916 1.582 1.952 12.655 -1.0281 0.4186 -0.2258 +57103TIP3 H282917 1.542 2.023 12.528 -0.3282 2.2330 0.5427 +57104TIP3 OH282918 8.767 0.829 11.307 0.2130 -0.2386 0.2275 +57104TIP3 H182919 8.828 0.806 11.236 -2.3914 -1.1080 -1.8862 +57104TIP3 H282920 8.686 0.851 11.263 -1.0010 1.1422 2.9181 +57105TIP3 OH282921 8.791 3.232 10.870 -0.7235 0.1124 -0.1859 +57105TIP3 H182922 8.870 3.223 10.923 0.2278 -0.4508 -1.6546 +57105TIP3 H282923 8.822 3.262 10.785 -2.0184 -0.6984 -0.9741 +57106TIP3 OH282924 6.954 3.319 14.847 0.3129 -0.4197 -0.1031 +57106TIP3 H182925 7.020 3.285 14.786 -0.1141 -0.6749 -0.4262 +57106TIP3 H282926 6.910 3.389 14.799 0.5323 -0.0571 0.2136 +57107TIP3 OH282927 10.398 1.206 12.042 -0.2015 -0.5622 -0.1222 +57107TIP3 H182928 10.379 1.117 12.070 -0.4741 -0.2888 0.5913 +57107TIP3 H282929 10.424 1.251 12.123 -3.2729 0.8742 0.1982 +57108TIP3 OH282930 1.534 11.303 19.665 0.1345 -0.1260 0.2460 +57108TIP3 H182931 1.454 11.348 19.639 0.6394 0.0129 -1.1881 +57108TIP3 H282932 1.551 11.241 19.594 1.0364 -0.4896 0.7588 +57109TIP3 OH282933 6.867 10.656 16.660 -0.1006 0.3385 -0.0502 +57109TIP3 H182934 6.775 10.681 16.652 -0.7590 -2.1111 -1.1194 +57109TIP3 H282935 6.913 10.711 16.597 -0.6859 2.0696 0.9754 +57110TIP3 OH282936 10.592 3.336 2.708 0.1128 0.2766 0.0536 +57110TIP3 H182937 10.536 3.277 2.658 0.3616 0.9263 -1.0138 +57110TIP3 H282938 10.617 3.285 2.785 2.2326 -1.9561 -1.9328 +57111TIP3 OH282939 5.392 6.459 13.615 -0.3175 -0.4064 0.2204 +57111TIP3 H182940 5.444 6.388 13.578 1.3965 0.3115 1.1741 +57111TIP3 H282941 5.313 6.461 13.561 -0.1319 -2.6103 -0.2164 +57112TIP3 OH282942 2.193 2.071 9.852 -0.2466 0.1425 0.7022 +57112TIP3 H182943 2.158 2.142 9.905 -0.9197 -0.3527 0.9422 +57112TIP3 H282944 2.183 2.102 9.761 0.0809 0.6166 0.8222 +57113TIP3 OH282945 9.424 9.270 11.270 -0.2167 -0.5216 0.0560 +57113TIP3 H182946 9.446 9.330 11.342 1.2957 -0.9171 -0.0577 +57113TIP3 H282947 9.370 9.203 11.312 -0.9694 0.2658 0.4110 +57114TIP3 OH282948 2.178 11.438 14.085 0.1003 0.1739 -0.5077 +57114TIP3 H182949 2.226 11.384 14.023 0.4046 0.5380 -0.5937 +57114TIP3 H282950 2.135 11.504 14.031 -1.8383 -1.1091 -0.6043 +57115TIP3 OH282951 0.229 1.568 9.070 -0.4917 -0.2036 0.6672 +57115TIP3 H182952 0.263 1.612 9.148 1.2021 -0.8104 0.3354 +57115TIP3 H282953 0.252 1.476 9.083 2.2236 0.0088 -1.6386 +57116TIP3 OH282954 4.294 2.859 2.709 -0.7738 -0.9095 0.5540 +57116TIP3 H182955 4.359 2.850 2.778 1.2401 -0.7270 -1.2038 +57116TIP3 H282956 4.281 2.954 2.701 0.5329 -0.8040 -0.6112 +57117TIP3 OH282957 6.140 6.991 9.046 0.3264 0.3830 -1.0573 +57117TIP3 H182958 6.180 7.076 9.030 -0.1499 0.7482 -0.3581 +57117TIP3 H282959 6.127 6.954 8.959 -0.4962 1.5072 -1.4402 +57118TIP3 OH282960 1.111 1.271 13.845 -0.8578 0.4069 0.2648 +57118TIP3 H182961 1.063 1.284 13.927 1.4670 -1.5775 2.0810 +57118TIP3 H282962 1.197 1.240 13.872 -0.0246 -0.4684 -2.9690 +57119TIP3 OH282963 3.309 1.262 15.835 -0.4310 0.3930 0.7497 +57119TIP3 H182964 3.391 1.310 15.825 -0.2662 -0.2771 -1.4509 +57119TIP3 H282965 3.322 1.209 15.914 1.1625 0.4683 0.5646 +57120TIP3 OH282966 8.239 11.649 10.774 0.2423 -0.5124 -0.3146 +57120TIP3 H182967 8.282 11.687 10.851 -1.1883 -2.2783 1.4398 +57120TIP3 H282968 8.304 11.589 10.738 0.2713 -1.0765 0.6528 +57121TIP3 OH282969 1.300 9.172 9.574 -0.2519 -0.0382 -0.2100 +57121TIP3 H182970 1.267 9.093 9.532 -1.5486 0.5958 -0.4375 +57121TIP3 H282971 1.310 9.235 9.503 3.1893 -0.6568 -0.4711 +57122TIP3 OH282972 7.307 0.895 11.979 -0.6743 -0.4509 0.3597 +57122TIP3 H182973 7.305 0.804 12.008 1.8000 -0.2211 1.5655 +57122TIP3 H282974 7.377 0.899 11.914 2.3401 1.2261 3.3931 +57123TIP3 OH282975 4.824 6.688 10.279 -0.1551 -0.1309 -0.5632 +57123TIP3 H182976 4.740 6.647 10.262 0.0974 -0.5083 -0.9223 +57123TIP3 H282977 4.806 6.752 10.348 -1.0577 0.9541 -1.7594 +57124TIP3 OH282978 9.435 9.731 22.740 0.0453 0.0508 -0.6603 +57124TIP3 H182979 9.437 9.645 22.698 -3.3861 0.1900 -1.3780 +57124TIP3 H282980 9.435 9.711 22.834 0.0191 -0.6920 -0.8119 +57125TIP3 OH282981 0.682 0.270 11.120 0.0257 -0.4403 -0.2177 +57125TIP3 H182982 0.704 0.282 11.212 0.6414 -3.1437 0.0557 +57125TIP3 H282983 0.591 0.301 11.113 0.4318 1.1635 0.9136 +57126TIP3 OH282984 4.435 6.086 8.093 -0.2248 -0.2052 -0.3365 +57126TIP3 H182985 4.413 6.052 8.180 1.2152 -2.0981 -0.6386 +57126TIP3 H282986 4.497 6.157 8.110 1.4711 -1.7281 0.2164 +57127TIP3 OH282987 0.607 10.799 10.841 0.0188 0.3987 0.5745 +57127TIP3 H182988 0.547 10.726 10.832 2.0647 -1.3602 0.4849 +57127TIP3 H282989 0.635 10.796 10.933 1.8362 -0.4158 0.0383 +57128TIP3 OH282990 7.563 10.105 21.738 -0.1333 0.0649 0.3457 +57128TIP3 H182991 7.595 10.015 21.744 -0.3171 -0.0575 -0.4153 +57128TIP3 H282992 7.633 10.152 21.693 -0.6575 -0.0202 -0.5745 +57129TIP3 OH282993 9.539 4.903 14.517 0.1418 0.2918 0.1309 +57129TIP3 H182994 9.580 4.925 14.434 0.8313 1.7233 0.8028 +57129TIP3 H282995 9.471 4.969 14.529 0.4928 0.5101 1.0026 +57130TIP3 OH282996 8.866 3.811 15.270 0.3658 0.6368 0.4556 +57130TIP3 H182997 8.841 3.898 15.302 -1.5177 0.1748 0.3547 +57130TIP3 H282998 8.845 3.752 15.342 2.8505 0.3674 1.0171 +57131TIP3 OH282999 1.597 6.384 12.784 -0.1738 0.4507 -0.7295 +57131TIP3 H183000 1.657 6.341 12.723 0.8562 -0.5328 0.8979 +57131TIP3 H283001 1.539 6.314 12.814 -2.1870 1.3701 -2.2246 +57132TIP3 OH283002 0.538 11.177 2.768 0.3534 0.1618 -0.2348 +57132TIP3 H183003 0.464 11.193 2.826 0.9092 -0.1066 0.5607 +57132TIP3 H283004 0.539 11.082 2.755 1.7198 -0.0900 1.3704 +57133TIP3 OH283005 2.400 0.160 10.601 -0.1897 0.1932 -0.6211 +57133TIP3 H183006 2.357 0.157 10.516 -2.2245 -1.0797 0.3791 +57133TIP3 H283007 2.364 0.086 10.649 0.7808 0.9724 1.4291 +57134TIP3 OH283008 7.711 4.695 10.165 -0.2459 0.4566 -0.1888 +57134TIP3 H183009 7.641 4.642 10.202 -0.7424 -0.6563 -2.5439 +57134TIP3 H283010 7.669 4.745 10.095 0.9558 1.2329 -0.3940 +57135TIP3 OH283011 7.839 1.442 8.904 -0.1286 0.0623 -0.1938 +57135TIP3 H183012 7.811 1.533 8.905 1.3081 0.5605 -1.2803 +57135TIP3 H283013 7.925 1.442 8.946 0.0987 -0.6999 -0.6275 +57136TIP3 OH283014 0.733 0.359 15.535 0.4066 -0.3298 -0.4177 +57136TIP3 H183015 0.825 0.378 15.554 1.1206 -1.9256 -2.0159 +57136TIP3 H283016 0.729 0.264 15.527 -1.6165 -0.3875 0.6164 +57137TIP3 OH283017 10.727 6.658 21.081 0.1970 0.0972 -0.4189 +57137TIP3 H183018 10.815 6.695 21.083 -0.0783 0.7450 1.0658 +57137TIP3 H283019 10.720 6.618 20.994 1.4037 1.3395 -1.1264 +57138TIP3 OH283020 10.086 4.397 9.613 -0.1772 0.3865 -0.0388 +57138TIP3 H183021 10.151 4.361 9.553 -0.5954 0.1590 -0.3550 +57138TIP3 H283022 10.073 4.327 9.678 -0.8108 0.0587 -0.5168 +57139TIP3 OH283023 6.149 11.590 9.443 -0.4758 -0.0491 -0.3001 +57139TIP3 H183024 6.180 11.501 9.463 -1.9207 -0.2039 1.5676 +57139TIP3 H283025 6.081 11.577 9.377 1.9193 0.1199 -2.9874 +57140TIP3 OH283026 6.637 2.236 7.992 0.3972 -0.3904 0.3528 +57140TIP3 H183027 6.577 2.229 8.067 0.2900 -0.6575 0.2459 +57140TIP3 H283028 6.600 2.176 7.927 -1.2548 2.0715 -1.1277 +57141TIP3 OH283029 7.620 6.317 12.649 0.4414 0.3696 -0.1481 +57141TIP3 H183030 7.632 6.372 12.571 2.1727 0.7233 0.3235 +57141TIP3 H283031 7.584 6.376 12.714 0.0206 0.3438 -0.3554 +57142TIP3 OH283032 8.911 5.498 0.945 -0.1592 -0.0683 0.0574 +57142TIP3 H183033 8.928 5.592 0.952 -0.6326 0.0897 -0.7405 +57142TIP3 H283034 8.818 5.489 0.966 -0.2879 -0.2590 -0.5851 +57143TIP3 OH283035 2.334 2.434 14.939 0.1715 -0.0842 0.2118 +57143TIP3 H183036 2.376 2.482 15.011 0.4363 0.6739 -0.4383 +57143TIP3 H283037 2.400 2.433 14.869 -1.3309 2.3688 -1.3716 +57144TIP3 OH283038 2.870 9.738 1.601 0.1281 -0.3117 -0.4529 +57144TIP3 H183039 2.827 9.798 1.663 1.3043 -0.8660 0.9693 +57144TIP3 H283040 2.922 9.794 1.544 1.1503 0.0729 0.8066 +57145TIP3 OH283041 4.708 6.139 15.124 -0.4522 -0.0743 -0.1606 +57145TIP3 H183042 4.688 6.077 15.054 -0.4863 -0.0992 -0.1283 +57145TIP3 H283043 4.623 6.168 15.155 -0.4860 -1.4221 1.1070 +57146TIP3 OH283044 4.505 10.922 12.288 -0.3054 -0.2361 -0.2388 +57146TIP3 H183045 4.546 11.007 12.301 -1.6036 0.6068 -1.3387 +57146TIP3 H283046 4.418 10.931 12.327 -0.8071 -0.7120 -1.2023 +57147TIP3 OH283047 3.910 9.725 8.659 -0.4107 -0.0339 -0.2026 +57147TIP3 H183048 3.878 9.721 8.749 1.3669 -0.5660 0.4502 +57147TIP3 H283049 3.931 9.635 8.636 0.2851 0.2456 -0.7164 +57148TIP3 OH283050 1.091 9.425 1.901 -0.0304 -0.5759 1.0294 +57148TIP3 H183051 1.070 9.445 1.809 -0.0415 -1.0458 0.9278 +57148TIP3 H283052 1.025 9.473 1.951 1.0352 1.1321 0.8794 +57149TIP3 OH283053 1.270 5.959 3.373 0.1248 -0.6623 -0.1847 +57149TIP3 H183054 1.278 5.877 3.324 -0.8385 0.0606 -1.6320 +57149TIP3 H283055 1.211 6.013 3.320 -1.2423 0.0570 1.9558 +57150TIP3 OH283056 9.205 9.271 9.929 0.2887 -0.7311 0.5600 +57150TIP3 H183057 9.218 9.315 9.845 1.4167 0.4320 1.3052 +57150TIP3 H283058 9.280 9.212 9.936 -1.0044 -2.5647 -0.2476 +57151TIP3 OH283059 2.552 4.179 10.887 -0.0009 0.2185 0.1405 +57151TIP3 H183060 2.598 4.173 10.970 1.0943 1.3772 -0.3585 +57151TIP3 H283061 2.589 4.109 10.833 1.2415 1.1371 -0.2576 +57152TIP3 OH283062 4.046 11.527 1.898 -0.2733 0.3687 -0.1622 +57152TIP3 H183063 4.004 11.602 1.941 -2.2121 1.5175 -3.6263 +57152TIP3 H283064 4.091 11.565 1.822 1.0088 -1.7232 -0.5176 +57153TIP3 OH283065 4.139 6.120 12.939 0.0335 0.3898 0.5320 +57153TIP3 H183066 4.209 6.102 12.876 -0.6639 1.1760 -0.4966 +57153TIP3 H283067 4.059 6.092 12.894 -0.2488 -1.7273 2.1873 +57154TIP3 OH283068 2.860 4.493 13.333 -0.1880 -0.2244 -0.5784 +57154TIP3 H183069 2.764 4.487 13.331 -0.3933 1.7689 0.5015 +57154TIP3 H283070 2.882 4.554 13.263 0.1399 0.5100 0.1499 +57155TIP3 OH283071 9.621 6.986 10.789 -0.1368 -0.1237 0.5702 +57155TIP3 H183072 9.678 6.952 10.857 0.6460 0.3507 0.1665 +57155TIP3 H283073 9.533 6.958 10.815 0.3352 -1.4027 0.8715 +57156TIP3 OH283074 10.533 3.861 14.746 -0.3050 -0.2275 -0.7017 +57156TIP3 H183075 10.626 3.874 14.725 -0.9537 0.8448 -3.2023 +57156TIP3 H283076 10.504 3.946 14.777 -0.7196 -0.2501 -1.0284 +57157TIP3 OH283077 6.572 2.622 22.713 0.9274 -0.2820 -0.0190 +57157TIP3 H183078 6.585 2.594 22.622 -0.3772 1.8291 -0.9343 +57157TIP3 H283079 6.599 2.714 22.714 0.1796 -0.0427 1.5530 +57158TIP3 OH283080 1.673 8.188 14.350 0.0329 -0.0207 -0.4743 +57158TIP3 H183081 1.644 8.277 14.328 -2.0263 -0.4828 0.0983 +57158TIP3 H283082 1.767 8.196 14.363 0.1676 1.7351 -2.0539 +57159TIP3 OH283083 0.856 6.526 10.367 -0.4782 0.3385 -0.0775 +57159TIP3 H183084 0.866 6.606 10.419 -2.4479 0.4091 0.2667 +57159TIP3 H283085 0.776 6.539 10.317 -0.7468 -1.3254 -0.1557 +57160TIP3 OH283086 9.721 2.221 19.769 0.2114 0.0857 -0.0204 +57160TIP3 H183087 9.677 2.166 19.834 -0.0045 -1.1263 -1.1416 +57160TIP3 H283088 9.804 2.176 19.752 0.8727 1.1193 0.3861 +57161TIP3 OH283089 1.897 8.428 1.253 -0.0455 0.1291 -0.2295 +57161TIP3 H183090 1.849 8.444 1.334 1.1188 -1.7008 0.9119 +57161TIP3 H283091 1.988 8.448 1.275 0.4462 -1.4177 -0.7160 +57162TIP3 OH283092 8.228 6.278 14.603 0.2592 0.7421 -0.7215 +57162TIP3 H183093 8.195 6.194 14.572 -1.0963 1.0409 -0.1772 +57162TIP3 H283094 8.315 6.286 14.564 -0.3408 -0.0574 -2.3280 +57163TIP3 OH283095 10.305 5.560 8.964 -0.0791 -0.0247 -0.1667 +57163TIP3 H183096 10.326 5.480 9.012 1.0424 -0.2746 -1.0043 +57163TIP3 H283097 10.275 5.530 8.878 0.7196 0.4356 -0.6270 +57164TIP3 OH283098 11.566 8.663 14.248 -0.0462 0.9757 0.2034 +57164TIP3 H183099 11.628 8.704 14.188 -0.4729 0.3445 -0.6793 +57164TIP3 H283100 11.548 8.731 14.313 -0.3926 2.0497 -0.9686 +57165TIP3 OH283101 6.910 8.940 12.457 -0.0450 0.1203 -0.1693 +57165TIP3 H183102 6.931 8.870 12.519 -0.8884 -0.8596 -0.9621 +57165TIP3 H283103 6.946 9.019 12.497 2.8367 -1.0295 -0.2069 +57166TIP3 OH283104 8.670 1.973 12.066 0.7313 0.3606 0.8692 +57166TIP3 H183105 8.620 2.026 12.004 -0.9147 0.2539 2.0623 +57166TIP3 H283106 8.641 2.002 12.152 1.7190 -0.6842 1.5895 +57167TIP3 OH283107 3.468 4.945 0.953 0.4212 0.5070 -0.0882 +57167TIP3 H183108 3.508 4.876 1.007 -0.0899 0.3540 0.0959 +57167TIP3 H283109 3.384 4.909 0.927 0.8829 0.3487 -1.4550 +57168TIP3 OH283110 9.414 0.638 8.844 -0.1168 0.0717 -0.4424 +57168TIP3 H183111 9.323 0.655 8.869 0.4693 2.7808 0.2408 +57168TIP3 H283112 9.410 0.625 8.750 -1.1983 0.4523 -0.4714 +57169TIP3 OH283113 9.092 6.397 0.979 0.3995 -0.3458 0.2155 +57169TIP3 H183114 9.179 6.367 0.956 0.2885 -1.5755 1.2730 +57169TIP3 H283115 9.039 6.317 0.983 -1.0764 0.4713 -1.5147 +57170TIP3 OH283116 11.377 9.798 15.239 -0.0659 0.0483 -0.0158 +57170TIP3 H183117 11.428 9.759 15.167 -0.6362 -1.6931 0.4934 +57170TIP3 H283118 11.436 9.865 15.275 1.6823 -1.4872 0.1694 +57171TIP3 OH283119 0.146 1.667 22.710 -0.0366 0.6601 0.2029 +57171TIP3 H183120 0.133 1.742 22.768 1.3006 0.4246 0.8420 +57171TIP3 H283121 0.241 1.657 22.704 -0.1302 0.8019 -2.2428 +57172TIP3 OH283122 6.069 6.516 14.915 -0.1460 0.3116 -0.1887 +57172TIP3 H183123 5.977 6.518 14.942 0.2015 -1.7196 1.3511 +57172TIP3 H283124 6.069 6.473 14.830 -0.6537 0.7740 -0.4258 +57173TIP3 OH283125 5.272 7.984 16.179 0.4138 -0.0072 0.2981 +57173TIP3 H183126 5.340 7.917 16.172 1.3953 0.8390 1.3924 +57173TIP3 H283127 5.195 7.937 16.210 1.0492 -0.6537 0.9220 +57174TIP3 OH283128 1.360 5.823 8.473 0.2987 -0.0316 -0.2341 +57174TIP3 H183129 1.419 5.896 8.456 -0.0046 0.5895 1.1863 +57174TIP3 H283130 1.409 5.745 8.448 1.4864 0.5183 0.3386 +57175TIP3 OH283131 4.637 7.914 1.243 -0.5723 0.0990 -0.8880 +57175TIP3 H183132 4.626 7.822 1.270 -3.0560 0.3072 -0.9456 +57175TIP3 H283133 4.693 7.909 1.166 -0.5259 -1.3760 -0.7988 +57176TIP3 OH283134 8.078 4.029 11.245 0.2031 0.1293 0.6300 +57176TIP3 H183135 8.055 4.122 11.257 0.0176 0.3402 -1.1104 +57176TIP3 H283136 8.000 3.982 11.273 -1.1418 0.6988 -1.8329 +57177TIP3 OH283137 0.761 0.296 1.295 -0.1682 0.6566 -0.4533 +57177TIP3 H183138 0.758 0.333 1.207 -1.6538 -1.8371 -1.5407 +57177TIP3 H283139 0.845 0.250 1.299 0.2099 1.3391 -0.2708 +57178TIP3 OH283140 5.363 1.274 8.226 -0.3110 0.2659 0.1806 +57178TIP3 H183141 5.331 1.272 8.316 0.2168 -3.0523 0.4444 +57178TIP3 H283142 5.285 1.277 8.171 -0.7870 -0.5650 0.7982 +57179TIP3 OH283143 11.261 7.313 0.278 0.6620 -0.0038 0.5345 +57179TIP3 H183144 11.354 7.301 0.259 0.1785 -2.8212 -0.5680 +57179TIP3 H283145 11.238 7.396 0.236 2.9600 1.6421 2.2699 +57180TIP3 OH283146 2.817 6.255 12.017 -0.1808 -0.3396 -0.6135 +57180TIP3 H183147 2.742 6.264 12.077 0.7920 0.2267 0.5558 +57180TIP3 H283148 2.802 6.171 11.973 -2.2029 0.3676 -1.4324 +57181TIP3 OH283149 11.020 6.834 10.559 -0.5364 -0.1369 0.3095 +57181TIP3 H183150 10.991 6.915 10.518 -1.9721 0.5281 2.4663 +57181TIP3 H283151 10.953 6.770 10.534 -0.7495 -0.0309 0.5994 +57182TIP3 OH283152 10.174 3.534 11.559 0.3818 -0.4711 -0.3257 +57182TIP3 H183153 10.242 3.516 11.623 -0.7415 -2.8957 0.3030 +57182TIP3 H283154 10.097 3.556 11.611 0.2042 0.4371 -0.9593 +57183TIP3 OH283155 7.820 2.406 16.603 -0.0657 0.0319 0.4354 +57183TIP3 H183156 7.766 2.349 16.549 -0.0889 -0.8562 1.3859 +57183TIP3 H283157 7.884 2.442 16.542 -2.1407 1.7235 -0.8953 +57184TIP3 OH283158 5.563 0.618 10.859 0.0073 -0.0322 0.0587 +57184TIP3 H183159 5.646 0.666 10.854 0.3023 -0.6538 -2.0091 +57184TIP3 H283160 5.518 0.639 10.777 -0.6524 -1.8617 -0.1012 +57185TIP3 OH283161 5.086 7.378 14.179 -0.1461 -0.1321 0.3211 +57185TIP3 H183162 5.169 7.414 14.146 1.2283 -2.9370 0.3411 +57185TIP3 H283163 5.033 7.367 14.100 0.2512 -0.0491 0.0347 +57186TIP3 OH283164 11.558 5.871 12.117 -0.0707 0.0936 -0.0310 +57186TIP3 H183165 11.542 5.941 12.055 0.4459 0.4726 0.2547 +57186TIP3 H283166 11.571 5.915 12.201 -0.9461 -0.4187 0.3970 +57187TIP3 OH283167 5.299 6.157 8.135 0.1605 -0.6468 0.0837 +57187TIP3 H183168 5.327 6.066 8.145 -1.0542 -1.1708 -1.0055 +57187TIP3 H283169 5.210 6.151 8.100 0.4448 0.9709 -1.0019 +57188TIP3 OH283170 5.460 10.291 12.531 -0.2353 0.4157 -0.0070 +57188TIP3 H183171 5.439 10.272 12.622 4.6525 -0.9765 1.1601 +57188TIP3 H283172 5.443 10.209 12.485 1.3390 -0.3326 0.6676 +57189TIP3 OH283173 4.831 6.447 10.563 -0.4649 0.3078 -0.7103 +57189TIP3 H183174 4.807 6.415 10.475 0.2536 0.7593 -1.0789 +57189TIP3 H283175 4.762 6.510 10.584 -1.8918 -1.3751 0.0155 +57190TIP3 OH283176 3.937 1.902 14.010 -0.0565 -0.4537 0.2560 +57190TIP3 H183177 3.893 1.820 14.035 0.5188 -0.9518 -0.3222 +57190TIP3 H283178 3.962 1.889 13.918 -0.1724 0.4707 0.0849 +57191TIP3 OH283179 8.771 3.463 8.567 -0.1399 -0.9540 -0.0042 +57191TIP3 H183180 8.758 3.375 8.602 0.0113 -0.5667 1.0861 +57191TIP3 H283181 8.866 3.473 8.562 -0.1587 -0.9056 -0.2786 +57192TIP3 OH283182 11.271 5.861 11.320 -0.1924 -0.0025 -0.1441 +57192TIP3 H183183 11.321 5.811 11.255 -1.7397 -0.1666 -1.2675 +57192TIP3 H283184 11.289 5.817 11.403 0.1471 -1.1080 -0.7878 +57193TIP3 OH283185 7.371 8.662 22.731 -0.1859 -0.6179 -0.4758 +57193TIP3 H183186 7.326 8.737 22.771 0.7170 -0.4211 0.2213 +57193TIP3 H283187 7.317 8.587 22.754 0.0484 -0.4457 0.7400 +57194TIP3 OH283188 4.938 5.080 3.259 0.0933 -0.1569 -0.0698 +57194TIP3 H183189 5.024 5.041 3.246 -0.8475 -2.8445 1.1794 +57194TIP3 H283190 4.913 5.057 3.348 -1.6567 1.1648 -0.1438 +57195TIP3 OH283191 10.013 11.712 14.070 -0.2580 0.0975 -0.5966 +57195TIP3 H183192 10.078 11.744 14.007 -0.0177 0.7589 -0.0272 +57195TIP3 H283193 10.022 11.616 14.067 1.8759 0.1819 0.5880 +57196TIP3 OH283194 4.231 2.394 9.906 -0.3763 -0.5182 -0.6115 +57196TIP3 H183195 4.233 2.480 9.865 -1.4470 -0.2480 -0.1378 +57196TIP3 H283196 4.252 2.333 9.835 1.8868 0.2090 -0.6263 +57197TIP3 OH283197 5.673 0.050 15.395 0.2351 -0.1395 -0.2097 +57197TIP3 H183198 5.676 0.034 15.489 -1.4027 0.3024 -0.0512 +57197TIP3 H283199 5.639 -0.031 15.358 0.2105 -0.0667 -0.3459 +57198TIP3 OH283200 1.865 2.241 9.145 -0.4175 0.0988 0.5252 +57198TIP3 H183201 1.852 2.227 9.239 1.2289 -1.6336 0.5612 +57198TIP3 H283202 1.832 2.161 9.104 -0.8451 0.7131 -0.3563 +57199TIP3 OH283203 6.672 3.697 10.690 -0.6644 0.2834 -0.5358 +57199TIP3 H183204 6.734 3.728 10.623 -0.4194 -1.0957 -0.9775 +57199TIP3 H283205 6.728 3.659 10.757 -0.9683 0.6488 -0.0703 +57200TIP3 OH283206 8.486 10.131 11.960 0.3794 -0.0740 -0.7534 +57200TIP3 H183207 8.544 10.198 11.994 1.2376 -1.0542 -0.2402 +57200TIP3 H283208 8.542 10.075 11.907 -0.4045 -0.1606 -1.5140 +57201TIP3 OH283209 4.213 0.760 14.714 0.0519 0.6684 -0.4274 +57201TIP3 H183210 4.192 0.800 14.630 -1.3329 0.4542 -0.2076 +57201TIP3 H283211 4.277 0.692 14.693 0.1481 0.9925 -1.2243 +57202TIP3 OH283212 10.913 5.015 14.891 -0.6884 -0.2087 -0.4298 +57202TIP3 H183213 10.990 4.975 14.852 1.0110 -0.2500 2.6553 +57202TIP3 H283214 10.904 5.100 14.847 0.9598 -0.3351 -1.0472 +57203TIP3 OH283215 5.275 11.135 16.577 0.5029 0.2257 0.0142 +57203TIP3 H183216 5.289 11.122 16.671 -0.3230 -3.4756 -0.2018 +57203TIP3 H283217 5.199 11.193 16.572 0.7242 0.7087 1.6067 +57204TIP3 OH283218 3.039 7.429 19.751 -0.5340 -0.0481 0.2691 +57204TIP3 H183219 2.957 7.397 19.713 -0.4939 0.6076 -0.3796 +57204TIP3 H283220 3.108 7.383 19.702 -0.5015 -0.4049 0.6418 +57205TIP3 OH283221 8.284 0.474 22.751 -0.6099 -0.3905 0.3650 +57205TIP3 H183222 8.227 0.398 22.742 2.2716 -2.4927 -2.2992 +57205TIP3 H283223 8.260 0.531 22.677 -0.2729 -0.5828 0.1027 +57206TIP3 OH283224 7.766 5.520 15.064 -0.0770 0.2467 0.4424 +57206TIP3 H183225 7.681 5.512 15.109 -0.9700 2.0521 -0.7852 +57206TIP3 H283226 7.809 5.594 15.108 0.1699 0.3388 0.0504 +57207TIP3 OH283227 2.210 8.354 14.918 0.0768 -0.5255 0.1600 +57207TIP3 H183228 2.277 8.382 14.855 -1.7296 2.0700 -0.7316 +57207TIP3 H283229 2.132 8.340 14.865 -1.4603 1.5622 1.7448 +57208TIP3 OH283230 9.728 0.076 10.461 -0.3930 0.2723 0.4194 +57208TIP3 H183231 9.715 0.033 10.376 -0.8456 -1.1152 1.1627 +57208TIP3 H283232 9.641 0.109 10.484 -0.6333 -0.7831 1.0762 +57209TIP3 OH283233 11.015 4.859 12.099 0.3008 0.0424 -0.4301 +57209TIP3 H183234 11.077 4.802 12.053 0.7048 1.8921 -2.3159 +57209TIP3 H283235 10.948 4.879 12.034 0.4026 2.0334 0.0241 +57210TIP3 OH283236 0.055 2.846 0.554 -0.5039 -0.2815 0.3215 +57210TIP3 H183237 0.146 2.842 0.581 -0.0803 0.1559 -0.9848 +57210TIP3 H283238 0.026 2.934 0.580 -0.6434 -0.5138 0.9729 +57211TIP3 OH283239 1.250 10.024 13.013 -0.5092 0.1516 0.2232 +57211TIP3 H183240 1.281 9.942 13.052 0.5529 -0.3798 -1.6261 +57211TIP3 H283241 1.260 10.012 12.919 -2.9451 1.3984 -0.2899 +57212TIP3 OH283242 9.647 5.401 10.121 -0.1213 0.0577 0.0140 +57212TIP3 H183243 9.560 5.416 10.083 -1.1768 0.7028 2.4401 +57212TIP3 H283244 9.695 5.482 10.104 -0.7330 0.5131 0.4020 +57213TIP3 OH283245 8.355 8.929 7.301 0.0678 -0.1486 0.2959 +57213TIP3 H183246 8.400 8.904 7.220 -0.2719 -2.8156 0.8389 +57213TIP3 H283247 8.421 8.975 7.352 0.9990 -0.5188 -0.5409 +57214TIP3 OH283248 3.407 2.590 13.465 0.0224 0.0892 -0.3005 +57214TIP3 H183249 3.423 2.510 13.514 -0.8135 -0.3856 -0.7839 +57214TIP3 H283250 3.420 2.660 13.529 -0.3552 -0.4864 0.4252 +57215TIP3 OH283251 4.579 2.216 15.078 0.5293 -0.0876 0.5164 +57215TIP3 H183252 4.531 2.184 15.002 0.3212 -0.1498 0.6745 +57215TIP3 H283253 4.565 2.150 15.145 -0.7124 0.8016 1.1616 +57216TIP3 OH283254 1.138 6.012 10.554 0.5128 -0.0503 0.1559 +57216TIP3 H183255 1.098 5.933 10.590 2.3142 -0.4993 1.3030 +57216TIP3 H283256 1.203 5.981 10.492 -0.1974 0.6419 -0.9811 +57217TIP3 OH283257 2.256 1.620 15.903 -1.2851 0.4570 0.0291 +57217TIP3 H183258 2.171 1.598 15.940 -1.1541 -1.3530 -0.6097 +57217TIP3 H283259 2.267 1.714 15.919 -1.9711 0.1191 2.9796 +57218TIP3 OH283260 9.391 4.916 15.179 0.2642 0.6895 -0.0902 +57218TIP3 H183261 9.418 4.931 15.089 -1.1452 0.1825 -0.6154 +57218TIP3 H283262 9.451 4.849 15.211 2.2705 2.4669 0.1358 +57219TIP3 OH283263 10.922 1.569 15.669 -0.1790 0.2844 0.1135 +57219TIP3 H183264 11.008 1.550 15.632 -0.1204 -1.8441 1.1725 +57219TIP3 H283265 10.878 1.484 15.674 -2.3086 1.2832 -0.2549 +57220TIP3 OH283266 5.683 6.663 0.313 0.5542 0.1845 -0.3104 +57220TIP3 H183267 5.727 6.578 0.313 1.3247 0.5677 -1.3616 +57220TIP3 H283268 5.748 6.724 0.279 -0.4608 0.9495 -0.9356 +57221TIP3 OH283269 3.504 7.312 11.759 -0.4297 0.4789 -0.3764 +57221TIP3 H183270 3.566 7.251 11.718 -0.2513 0.7202 -0.4707 +57221TIP3 H283271 3.553 7.394 11.766 -1.3309 1.2422 -2.2046 +57222TIP3 OH283272 11.456 7.044 11.082 0.5070 -0.4768 0.1145 +57222TIP3 H183273 11.417 7.115 11.030 -0.3277 -0.3106 0.9352 +57222TIP3 H283274 11.382 7.007 11.131 0.9138 -1.9631 -0.3340 +57223TIP3 OH283275 2.598 4.377 8.654 0.2998 0.0302 -0.6336 +57223TIP3 H183276 2.680 4.358 8.698 -0.2065 1.7541 1.2019 +57223TIP3 H283277 2.556 4.291 8.643 0.7528 -0.5554 1.6877 +57224TIP3 OH283278 4.044 5.831 13.793 -0.3050 0.3814 0.3794 +57224TIP3 H183279 4.002 5.850 13.709 0.1232 1.6888 0.4451 +57224TIP3 H283280 4.003 5.891 13.855 -1.6276 -1.5047 1.4607 +57225TIP3 OH283281 7.513 9.302 9.649 0.5652 -0.6506 -0.3884 +57225TIP3 H183282 7.448 9.236 9.674 -1.1813 1.0491 -0.1615 +57225TIP3 H283283 7.475 9.345 9.573 2.1621 -0.5696 -1.1746 +57226TIP3 OH283284 0.524 -0.021 13.626 0.0682 0.0566 0.6205 +57226TIP3 H183285 0.607 0.025 13.637 0.4400 -0.0678 -1.2958 +57226TIP3 H283286 0.457 0.047 13.638 0.6131 1.2028 -2.0882 +57227TIP3 OH283287 7.026 0.222 13.588 0.2979 0.1175 -0.2550 +57227TIP3 H183288 6.939 0.195 13.561 0.5500 -0.9494 -0.0475 +57227TIP3 H283289 7.017 0.315 13.610 -0.1131 0.8007 -3.0298 +57228TIP3 OH283290 2.850 1.022 10.525 0.2503 -0.1932 -0.4798 +57228TIP3 H183291 2.923 1.071 10.487 0.8268 -0.7536 -0.1022 +57228TIP3 H283292 2.879 1.000 10.613 -0.8169 0.5214 0.0726 +57229TIP3 OH283293 7.263 10.823 9.580 0.7687 -0.6683 0.3092 +57229TIP3 H183294 7.294 10.737 9.607 2.5454 -0.1602 0.0345 +57229TIP3 H283295 7.331 10.884 9.612 -0.6309 0.6784 0.8482 +57230TIP3 OH283296 9.635 11.200 9.273 0.0043 -0.3225 0.2810 +57230TIP3 H183297 9.636 11.214 9.367 0.6040 0.2939 0.1855 +57230TIP3 H283298 9.718 11.158 9.253 0.5277 0.8747 -0.1578 +57231TIP3 OH283299 6.970 3.994 9.398 0.3564 -0.3089 0.2416 +57231TIP3 H183300 6.965 3.929 9.468 0.1391 -1.0598 -0.4532 +57231TIP3 H283301 7.036 4.056 9.428 -0.1693 -0.2784 1.3806 +57232TIP3 OH283302 3.077 1.453 13.179 -0.0493 0.2426 -0.1210 +57232TIP3 H183303 3.041 1.541 13.171 -0.9810 -0.0608 0.5619 +57232TIP3 H283304 3.096 1.442 13.272 -1.9779 -1.0104 0.1869 +57233TIP3 OH283305 0.705 2.522 13.195 0.3037 0.0671 -0.5774 +57233TIP3 H183306 0.653 2.452 13.235 0.0397 0.6282 0.1034 +57233TIP3 H283307 0.730 2.578 13.269 1.7712 -0.1148 -0.9176 +57234TIP3 OH283308 6.747 4.246 9.367 0.0940 0.4596 0.2890 +57234TIP3 H183309 6.739 4.329 9.319 -0.9933 -0.2636 -0.8462 +57234TIP3 H283310 6.749 4.272 9.459 -0.7620 1.7314 -0.0202 +57235TIP3 OH283311 7.401 11.588 8.628 0.0155 0.3015 -0.6990 +57235TIP3 H183312 7.477 11.569 8.573 1.2668 2.4061 0.1426 +57235TIP3 H283313 7.347 11.510 8.623 1.1390 -0.4103 -3.1302 +57236TIP3 OH283314 6.696 0.004 14.968 -0.5928 -0.4765 -0.2824 +57236TIP3 H183315 6.756 0.015 15.042 -1.7909 0.7409 0.5662 +57236TIP3 H283316 6.735 0.056 14.898 1.0712 -2.4341 -0.9034 +57237TIP3 OH283317 10.050 5.180 14.646 0.3737 0.5282 -0.2340 +57237TIP3 H183318 10.056 5.092 14.682 -1.2794 0.1661 -0.7637 +57237TIP3 H283319 10.013 5.233 14.716 -0.0644 0.4635 -0.4138 +57238TIP3 OH283320 5.455 10.082 12.293 -0.2232 -0.2752 -0.5039 +57238TIP3 H183321 5.422 10.171 12.281 1.8207 0.6617 0.2032 +57238TIP3 H283322 5.478 10.053 12.205 0.6507 0.5879 -0.5795 +57239TIP3 OH283323 7.214 1.646 15.255 0.2672 -0.3206 -0.0673 +57239TIP3 H183324 7.249 1.680 15.337 0.7812 -0.1782 -0.3388 +57239TIP3 H283325 7.123 1.623 15.275 0.9974 -2.4333 1.1544 +57240TIP3 OH283326 8.999 1.110 9.960 -0.0581 0.3474 -0.0139 +57240TIP3 H183327 8.921 1.153 9.925 -0.1092 2.2880 2.2173 +57240TIP3 H283328 8.969 1.069 10.042 1.2794 1.4047 1.0486 +57241TIP3 OH283329 4.662 10.200 20.552 -0.6575 0.1627 -0.2258 +57241TIP3 H183330 4.720 10.224 20.479 -0.0071 -0.3342 0.1186 +57241TIP3 H283331 4.716 10.212 20.630 -1.6305 1.5552 0.2547 +57242TIP3 OH283332 4.893 7.331 13.975 0.1613 0.6781 -0.2040 +57242TIP3 H183333 4.806 7.293 13.984 1.1602 -1.6919 0.1287 +57242TIP3 H283334 4.922 7.304 13.888 0.8693 0.7709 -0.0007 +57243TIP3 OH283335 2.824 11.481 12.281 0.5638 0.7427 -0.3036 +57243TIP3 H183336 2.828 11.572 12.311 0.4882 0.2531 1.2931 +57243TIP3 H283337 2.914 11.450 12.284 0.2580 -0.1705 2.4189 +57244TIP3 OH283338 1.700 10.021 12.894 0.2599 0.2970 -0.1330 +57244TIP3 H183339 1.795 10.014 12.901 0.1158 -1.4332 0.4883 +57244TIP3 H283340 1.667 9.956 12.956 -1.2999 -1.9664 -3.0970 +57245TIP3 OH283341 9.704 11.581 12.286 0.1773 0.2353 -0.7635 +57245TIP3 H183342 9.658 11.499 12.273 0.3534 -0.0221 0.1478 +57245TIP3 H283343 9.652 11.646 12.240 0.4099 -0.4853 -2.0934 +57246TIP3 OH283344 6.619 1.694 19.549 -0.4673 -0.1526 0.4905 +57246TIP3 H183345 6.575 1.650 19.477 -1.6208 -2.1654 2.3020 +57246TIP3 H283346 6.711 1.672 19.538 0.0893 2.7713 -2.4214 +57247TIP3 OH283347 2.775 0.259 9.647 0.2053 0.0856 -0.1226 +57247TIP3 H183348 2.762 0.207 9.726 -1.6945 0.8240 0.0913 +57247TIP3 H283349 2.806 0.344 9.679 3.0708 -0.7087 -0.4576 +57248TIP3 OH283350 6.012 8.227 21.402 0.1231 -0.7086 -0.7418 +57248TIP3 H183351 5.989 8.152 21.347 -0.2779 0.4197 -2.1594 +57248TIP3 H283352 5.937 8.236 21.462 -1.1813 0.2346 -2.4257 +57249TIP3 OH283353 4.938 6.586 9.600 0.2044 -0.2528 0.0290 +57249TIP3 H183354 4.868 6.587 9.534 0.5000 -0.1393 -0.2848 +57249TIP3 H283355 5.016 6.613 9.552 0.5015 -0.5580 0.3383 +57250TIP3 OH283356 0.920 4.661 13.022 -0.0477 -0.6294 0.0271 +57250TIP3 H183357 1.002 4.613 13.010 0.7919 -0.1010 2.7623 +57250TIP3 H283358 0.944 4.753 13.008 -0.2804 -0.5266 0.2942 +57251TIP3 OH283359 1.166 6.493 13.033 0.3008 -0.1423 -0.5946 +57251TIP3 H183360 1.085 6.526 13.072 1.2953 0.3369 1.1763 +57251TIP3 H283361 1.143 6.475 12.942 -1.8190 -0.1290 -0.1166 +57252TIP3 OH283362 5.645 5.765 20.428 -0.5125 -0.1533 -0.6040 +57252TIP3 H183363 5.575 5.824 20.454 -1.4958 -0.8793 -1.4869 +57252TIP3 H283364 5.664 5.714 20.507 -1.9104 -0.8247 -0.6563 +57253TIP3 OH283365 1.095 8.862 10.592 0.0680 -0.2470 0.1887 +57253TIP3 H183366 1.014 8.812 10.576 -1.0996 1.5828 0.1316 +57253TIP3 H283367 1.139 8.864 10.507 -0.4573 -0.1664 -0.0822 +57254TIP3 OH283368 0.309 5.860 9.899 0.3266 0.2551 -0.1500 +57254TIP3 H183369 0.324 5.953 9.916 -0.5090 0.7037 -1.7241 +57254TIP3 H283370 0.267 5.858 9.814 -0.4017 -1.5375 0.2249 +57255TIP3 OH283371 10.448 6.601 10.848 -0.6030 0.3956 0.2279 +57255TIP3 H183372 10.481 6.644 10.927 -1.2813 -0.2838 0.8840 +57255TIP3 H283373 10.477 6.510 10.856 -1.8375 -0.0050 0.3777 +57256TIP3 OH283374 1.508 6.830 11.196 0.6333 0.1715 0.7825 +57256TIP3 H183375 1.479 6.918 11.168 -2.8967 -1.0460 0.0316 +57256TIP3 H283376 1.433 6.796 11.245 2.0583 -2.3146 1.3601 +57257TIP3 OH283377 7.473 2.529 13.339 0.3256 0.2870 -0.6519 +57257TIP3 H183378 7.404 2.462 13.342 0.4759 0.0651 -1.6694 +57257TIP3 H283379 7.436 2.604 13.387 0.2857 -0.6192 0.8037 +57258TIP3 OH283380 3.922 1.023 13.818 0.3151 0.0340 -0.4687 +57258TIP3 H183381 3.965 1.087 13.763 -0.1303 0.2875 -0.5251 +57258TIP3 H283382 3.944 1.049 13.908 0.0783 0.3054 -0.4895 +57259TIP3 OH283383 9.803 0.207 9.977 0.3122 0.1614 0.4353 +57259TIP3 H183384 9.763 0.124 10.000 1.5728 -0.6389 -0.1640 +57259TIP3 H283385 9.771 0.226 9.889 0.0379 0.3167 0.5650 +57260TIP3 OH283386 2.970 0.928 13.589 -0.2106 0.2674 -0.1893 +57260TIP3 H183387 2.982 1.016 13.624 -1.4065 0.6865 -0.7478 +57260TIP3 H283388 3.021 0.872 13.646 -0.9678 1.0943 1.3751 +57261TIP3 OH283389 9.531 2.539 14.427 0.6041 -0.4834 0.8938 +57261TIP3 H183390 9.437 2.521 14.431 0.2724 0.9349 0.0531 +57261TIP3 H283391 9.564 2.479 14.360 0.2784 -0.8635 1.0661 +57262TIP3 OH283392 1.107 7.368 8.441 0.0011 0.3430 0.2080 +57262TIP3 H183393 1.091 7.322 8.524 0.7196 -0.8142 -0.2716 +57262TIP3 H283394 1.022 7.367 8.396 0.4444 -2.6343 -0.7956 +57263TIP3 OH283395 11.268 11.583 8.778 -0.7683 0.5313 0.0635 +57263TIP3 H183396 11.259 11.606 8.871 0.6169 0.5509 0.2146 +57263TIP3 H283397 11.361 11.560 8.768 -1.4778 -2.3346 -0.6801 +57264TIP3 OH283398 4.507 0.025 9.242 -0.1355 -0.0601 0.3966 +57264TIP3 H183399 4.466 -0.062 9.250 -1.4261 0.5409 0.5573 +57264TIP3 H283400 4.474 0.059 9.158 0.3484 0.2882 0.3458 +57265TIP3 OH283401 7.473 0.978 14.968 -0.1469 0.2959 0.3963 +57265TIP3 H183402 7.511 1.063 14.988 -1.0523 1.0849 -1.0766 +57265TIP3 H283403 7.378 0.995 14.964 -0.2264 -0.4130 -1.4729 +57266TIP3 OH283404 10.374 7.677 14.987 0.4708 -0.4482 0.0693 +57266TIP3 H183405 10.341 7.654 15.073 1.9384 0.1105 0.8207 +57266TIP3 H283406 10.353 7.769 14.976 -1.5347 -0.9900 -1.0852 +57267TIP3 OH283407 9.765 1.557 10.304 0.8165 0.0864 0.2282 +57267TIP3 H183408 9.699 1.514 10.250 0.3976 0.3356 0.5385 +57267TIP3 H283409 9.848 1.534 10.263 0.5024 0.2446 -0.5021 +57268TIP3 OH283410 10.960 1.356 14.638 0.0655 0.1249 -0.1617 +57268TIP3 H183411 10.915 1.376 14.720 -0.1761 1.5378 -0.6235 +57268TIP3 H283412 10.891 1.319 14.582 0.1178 -0.3628 0.0921 +57269TIP3 OH283413 8.867 9.398 10.865 0.5253 -0.1054 0.2345 +57269TIP3 H183414 8.862 9.386 10.960 -0.0911 1.1254 0.3817 +57269TIP3 H283415 8.892 9.312 10.831 0.4450 -0.6440 1.4800 +57270TIP3 OH283416 0.383 10.948 9.205 0.1461 0.2286 -0.0955 +57270TIP3 H183417 0.337 10.877 9.161 0.3591 0.4312 -0.6467 +57270TIP3 H283418 0.340 10.954 9.291 -0.3215 -0.1180 -0.2988 +57271TIP3 OH283419 7.808 6.709 9.675 -0.0108 -0.1726 0.0083 +57271TIP3 H183420 7.717 6.719 9.700 -0.4074 -0.6382 -1.1595 +57271TIP3 H283421 7.805 6.683 9.583 1.2913 -0.4375 0.0148 +57272TIP3 OH283422 5.327 11.489 16.694 -0.2667 -0.6195 -0.0109 +57272TIP3 H183423 5.245 11.514 16.738 -0.5439 -1.0561 -0.2740 +57272TIP3 H283424 5.300 11.457 16.609 0.2109 -0.4945 -0.2127 +57273TIP3 OH283425 5.336 2.221 15.721 0.1154 -0.3420 -0.2265 +57273TIP3 H183426 5.401 2.152 15.709 0.5440 0.0410 -0.1720 +57273TIP3 H283427 5.263 2.179 15.766 1.0019 -0.4294 1.1980 +57274TIP3 OH283428 0.431 4.947 14.919 0.0041 0.0608 0.0154 +57274TIP3 H183429 0.449 4.855 14.901 -1.9325 -1.0255 2.8790 +57274TIP3 H283430 0.337 4.950 14.938 0.3932 2.2280 2.0547 +57275TIP3 OH283431 9.258 0.165 9.729 -0.2446 -0.6871 -0.0685 +57275TIP3 H183432 9.296 0.079 9.746 1.8451 0.6064 2.6613 +57275TIP3 H283433 9.333 0.221 9.711 -1.0928 1.2677 1.9793 +57276TIP3 OH283434 6.736 9.263 13.961 -0.4228 0.7012 -0.2962 +57276TIP3 H183435 6.805 9.299 13.906 -0.4751 -0.2951 -1.0482 +57276TIP3 H283436 6.655 9.288 13.916 -0.4948 0.5848 -0.2312 +57277TIP3 OH283437 10.161 0.199 8.757 -0.2710 -0.3194 1.0348 +57277TIP3 H183438 10.246 0.210 8.713 -0.4306 -1.2801 0.4542 +57277TIP3 H283439 10.097 0.223 8.690 -0.4816 -0.6993 1.0991 +57278TIP3 OH283440 1.655 10.732 12.259 -0.3799 0.3748 0.2003 +57278TIP3 H183441 1.597 10.782 12.202 -1.1062 0.8401 1.3083 +57278TIP3 H283442 1.698 10.798 12.313 0.6083 -0.0255 -0.0777 +57279TIP3 OH283443 8.422 6.859 13.105 -0.0258 0.2966 -0.0123 +57279TIP3 H183444 8.451 6.832 13.018 -1.1680 2.3087 -1.0914 +57279TIP3 H283445 8.437 6.954 13.107 1.4769 0.1179 2.6186 +57280TIP3 OH283446 2.321 2.772 10.292 -0.8293 -0.0421 0.0685 +57280TIP3 H183447 2.410 2.741 10.272 -1.1535 -0.9503 0.0167 +57280TIP3 H283448 2.285 2.798 10.208 -0.8359 -0.2699 0.0007 +57281TIP3 OH283449 2.997 1.651 15.697 0.1026 -0.3965 0.0200 +57281TIP3 H183450 3.091 1.664 15.709 0.1575 0.6071 -1.3143 +57281TIP3 H283451 2.964 1.737 15.672 -1.1652 -0.7726 0.3254 +57282TIP3 OH283452 1.448 10.828 12.090 -0.2987 0.1064 0.3214 +57282TIP3 H183453 1.417 10.915 12.116 0.1841 1.1210 -2.2399 +57282TIP3 H283454 1.449 10.830 11.994 -1.5499 -3.1966 0.0962 +57283TIP3 OH283455 7.189 7.549 14.046 -0.0177 0.7041 0.1886 +57283TIP3 H183456 7.189 7.643 14.029 -0.5457 0.8638 1.0232 +57283TIP3 H283457 7.096 7.525 14.049 0.0670 -0.2992 -2.3359 +57284TIP3 OH283458 3.674 11.112 13.345 -0.3644 -0.0564 0.6118 +57284TIP3 H183459 3.738 11.088 13.278 -2.5868 1.3845 -2.2194 +57284TIP3 H283460 3.694 11.203 13.366 -0.3764 -0.1578 1.0751 +57285TIP3 OH283461 1.643 4.096 23.288 -0.1749 0.0242 -0.2632 +57285TIP3 H183462 1.695 4.098 23.368 0.1769 -1.0087 -0.4545 +57285TIP3 H283463 1.644 4.186 23.256 -1.0218 0.6251 1.3329 +57286TIP3 OH283464 8.258 9.463 13.787 0.6145 -0.8965 0.3910 +57286TIP3 H183465 8.305 9.541 13.816 1.1535 -1.0437 -0.0607 +57286TIP3 H283466 8.238 9.480 13.695 0.5593 -1.2072 0.3442 +57287TIP3 OH283467 10.525 1.782 12.001 -0.0266 -0.2632 0.0698 +57287TIP3 H183468 10.544 1.818 12.087 -0.5670 0.4249 -0.0923 +57287TIP3 H283469 10.430 1.786 11.993 -0.1808 -2.4321 0.3381 +57288TIP3 OH283470 6.136 9.926 14.289 1.0862 -0.0044 -0.2419 +57288TIP3 H183471 6.111 9.924 14.381 0.1643 -3.4148 -0.4275 +57288TIP3 H283472 6.147 10.019 14.268 -4.0572 1.3829 1.8714 +57289TIP3 OH283473 1.158 1.281 10.066 0.1173 0.2518 -0.6000 +57289TIP3 H183474 1.233 1.222 10.078 0.1232 0.2882 -0.4595 +57289TIP3 H283475 1.195 1.369 10.072 0.2383 0.2763 -1.5971 +57290TIP3 OH283476 6.352 5.771 15.980 -0.0282 0.4929 -0.5732 +57290TIP3 H183477 6.298 5.698 16.011 -0.5737 1.6718 1.3943 +57290TIP3 H283478 6.360 5.755 15.886 -0.5966 -1.7815 -0.3018 +57291TIP3 OH283479 7.636 8.075 14.694 -0.2128 -0.1685 -0.1171 +57291TIP3 H183480 7.561 8.043 14.644 -0.3448 0.7525 -0.5459 +57291TIP3 H283481 7.623 8.043 14.782 1.3755 -4.1365 -1.1079 +57292TIP3 OH283482 4.867 5.564 13.861 -1.1496 -0.0928 -0.0169 +57292TIP3 H183483 4.782 5.601 13.835 -0.6066 1.0825 -0.1719 +57292TIP3 H283484 4.904 5.531 13.780 -0.2369 1.9769 -0.5209 +57293TIP3 OH283485 6.286 6.741 12.881 -0.1795 0.1961 -0.0493 +57293TIP3 H183486 6.327 6.770 12.799 -0.6357 2.5804 0.5144 +57293TIP3 H283487 6.201 6.785 12.883 -0.2179 0.1089 1.6728 +57294TIP3 OH283488 6.096 9.360 1.558 0.4273 0.3708 -0.6280 +57294TIP3 H183489 6.186 9.367 1.593 0.5527 1.6350 -1.1542 +57294TIP3 H283490 6.084 9.267 1.542 2.2441 0.3333 -2.0584 +57295TIP3 OH283491 3.788 11.215 11.779 0.4671 0.5096 -0.0611 +57295TIP3 H183492 3.855 11.279 11.753 -0.3493 1.5431 0.3127 +57295TIP3 H283493 3.818 11.133 11.740 2.0847 0.8787 0.3170 +57296TIP3 OH283494 10.991 10.797 8.089 0.1482 -0.4358 -0.3279 +57296TIP3 H183495 11.054 10.836 8.029 0.3474 0.7038 0.5931 +57296TIP3 H283496 10.907 10.805 8.043 0.2422 0.7712 -0.3149 +57297TIP3 OH283497 10.251 9.042 11.189 0.3151 0.2359 -0.0018 +57297TIP3 H183498 10.200 9.110 11.147 0.6903 -1.1665 -2.9703 +57297TIP3 H283499 10.235 8.964 11.136 1.1787 -1.6037 2.2892 +57298TIP3 OH283500 2.169 10.204 0.047 0.4137 -0.0586 0.4918 +57298TIP3 H183501 2.243 10.201 -0.013 0.2275 -1.8193 0.2955 +57298TIP3 H283502 2.203 10.172 0.131 -0.2568 -1.7229 0.1823 +57299TIP3 OH283503 6.578 4.766 12.271 0.0841 0.2628 -0.6426 +57299TIP3 H183504 6.530 4.684 12.276 -1.2527 1.0952 1.4826 +57299TIP3 H283505 6.522 4.824 12.221 0.0113 0.5141 -0.2721 +57300TIP3 OH283506 4.377 10.176 2.118 -0.2306 0.6261 -0.5537 +57300TIP3 H183507 4.289 10.206 2.140 0.3009 1.3471 0.6902 +57300TIP3 H283508 4.399 10.113 2.187 0.1874 0.3662 -0.9192 +57301TIP3 OH283509 9.512 11.109 13.383 -0.7052 0.4619 0.5614 +57301TIP3 H183510 9.571 11.169 13.428 0.2000 -0.0345 0.0742 +57301TIP3 H283511 9.497 11.151 13.298 1.5930 -0.9105 -0.6129 +57302TIP3 OH283512 9.478 0.757 13.029 0.0033 -0.5624 0.0611 +57302TIP3 H183513 9.510 0.794 12.947 -1.5797 0.8523 0.0048 +57302TIP3 H283514 9.446 0.670 13.005 -0.3578 -0.2029 -0.8286 +57303TIP3 OH283515 0.859 10.566 14.953 0.2690 0.5011 0.2217 +57303TIP3 H183516 0.849 10.527 15.040 0.5345 1.7251 0.8281 +57303TIP3 H283517 0.777 10.547 14.908 0.5392 -1.1018 0.3120 +57304TIP3 OH283518 9.275 7.068 14.950 0.2062 0.1784 -0.0148 +57304TIP3 H183519 9.223 7.108 14.880 -1.2106 1.6540 1.7652 +57304TIP3 H283520 9.218 6.998 14.984 1.1683 -0.9865 -0.7476 +57305TIP3 OH283521 8.880 2.729 14.427 -0.0860 0.7514 0.0836 +57305TIP3 H183522 8.959 2.783 14.432 -0.0214 0.6532 0.1398 +57305TIP3 H283523 8.912 2.642 14.404 -0.3442 1.0792 -1.6177 +57306TIP3 OH283524 3.770 11.540 10.502 0.4316 0.3585 0.7766 +57306TIP3 H183525 3.746 11.633 10.508 1.0570 0.6058 -0.2563 +57306TIP3 H283526 3.835 11.528 10.571 -0.7786 0.2938 1.9373 +57307TIP3 OH283527 0.209 4.339 22.692 -0.5342 0.2857 0.2879 +57307TIP3 H183528 0.255 4.404 22.745 1.0920 -1.3365 1.0067 +57307TIP3 H283529 0.156 4.290 22.755 0.4667 -0.8769 0.2653 +57308TIP3 OH283530 2.001 1.055 14.346 -0.3383 0.2082 0.3429 +57308TIP3 H183531 2.049 0.973 14.331 -1.6432 -1.1309 2.8437 +57308TIP3 H283532 2.049 1.098 14.417 0.1689 1.5168 -0.7621 +57309TIP3 OH283533 10.628 4.240 9.785 0.2195 0.3011 -0.3774 +57309TIP3 H183534 10.564 4.289 9.734 1.1015 1.6273 -0.2502 +57309TIP3 H283535 10.661 4.174 9.724 -0.4909 0.2991 -0.7664 +57310TIP3 OH283536 5.187 9.132 8.742 -0.2455 -0.3587 -0.1620 +57310TIP3 H183537 5.278 9.152 8.722 -0.4905 1.4309 0.3501 +57310TIP3 H283538 5.164 9.060 8.683 1.5593 -1.0224 -0.1024 +57311TIP3 OH283539 3.578 4.898 13.041 0.8583 -0.2408 0.1958 +57311TIP3 H183540 3.503 4.854 13.082 -0.7257 1.3939 -0.8024 +57311TIP3 H283541 3.598 4.971 13.099 1.0329 -0.0972 -0.0421 +57312TIP3 OH283542 0.884 3.996 8.565 0.1278 0.2403 0.0223 +57312TIP3 H183543 0.895 3.980 8.659 -0.1807 -0.1900 -0.0128 +57312TIP3 H283544 0.790 3.985 8.550 0.2260 -0.0384 -0.3996 +57313TIP3 OH283545 11.536 9.529 11.146 0.6397 -0.2100 -0.3100 +57313TIP3 H183546 11.627 9.525 11.177 1.0647 -1.3803 -1.5804 +57313TIP3 H283547 11.539 9.587 11.070 0.3879 -0.4838 -0.5309 +57314TIP3 OH283548 5.204 1.538 21.590 -0.0409 0.6844 0.0257 +57314TIP3 H183549 5.124 1.590 21.595 -0.8613 -0.6009 0.8985 +57314TIP3 H283550 5.274 1.603 21.583 -1.1475 1.8336 -0.9575 +57315TIP3 OH283551 2.197 4.677 22.074 -0.2314 -0.2796 0.7432 +57315TIP3 H183552 2.165 4.738 22.008 1.4580 0.4370 0.5342 +57315TIP3 H283553 2.124 4.617 22.089 -0.4625 -0.9413 -2.3428 +57316TIP3 OH283554 8.087 10.793 10.045 -0.4950 0.8782 0.5502 +57316TIP3 H183555 8.083 10.882 10.011 1.0617 1.1641 1.0590 +57316TIP3 H283556 8.107 10.738 9.969 3.6420 1.5860 0.9261 +57317TIP3 OH283557 4.126 5.760 13.044 -0.6740 -0.8244 -0.0713 +57317TIP3 H183558 4.114 5.841 13.095 0.6569 0.0086 -1.0043 +57317TIP3 H283559 4.067 5.770 12.970 -0.3637 -0.6041 -0.2918 +57318TIP3 OH283560 11.202 6.529 11.542 0.0906 -0.2060 0.3976 +57318TIP3 H183561 11.115 6.492 11.530 -0.1654 0.4630 0.1463 +57318TIP3 H283562 11.234 6.545 11.454 0.1408 0.2938 0.5053 +57319TIP3 OH283563 0.390 1.637 14.934 -0.6484 0.0910 -0.3433 +57319TIP3 H183564 0.355 1.556 14.896 1.4404 -0.7436 -0.6342 +57319TIP3 H283565 0.475 1.611 14.970 1.7458 2.7924 -3.5008 +57320TIP3 OH283566 4.345 4.273 14.221 0.0423 -0.1480 0.1987 +57320TIP3 H183567 4.426 4.297 14.265 1.1144 -0.5798 -1.4455 +57320TIP3 H283568 4.312 4.355 14.184 1.1758 -0.3563 -1.3721 +57321TIP3 OH283569 10.741 4.384 8.346 -0.1537 -0.4921 1.0328 +57321TIP3 H183570 10.745 4.299 8.390 -0.5902 0.0855 2.2127 +57321TIP3 H283571 10.820 4.430 8.375 -0.1913 -0.2846 0.8134 +57322TIP3 OH283572 2.097 2.001 3.529 -0.0162 -0.4506 -0.4820 +57322TIP3 H183573 2.044 1.962 3.460 -1.0842 0.3947 -0.1608 +57322TIP3 H283574 2.142 1.926 3.569 0.3429 -0.9945 -1.8255 +57323TIP3 OH283575 8.096 5.612 13.812 -0.3337 -0.2546 0.0498 +57323TIP3 H183576 8.099 5.570 13.898 -0.7419 0.1045 0.2444 +57323TIP3 H283577 8.171 5.576 13.765 0.1608 -0.1220 0.7155 +57324TIP3 OH283578 2.406 8.371 20.488 -0.7000 -0.5433 -0.1370 +57324TIP3 H183579 2.452 8.448 20.454 -1.0854 -0.2056 0.0984 +57324TIP3 H283580 2.464 8.298 20.468 -0.4553 -0.2242 -0.6090 +57325TIP3 OH283581 4.931 5.298 10.883 0.3979 0.4865 0.0336 +57325TIP3 H183582 4.932 5.207 10.912 1.5608 0.2630 -0.6327 +57325TIP3 H283583 5.017 5.331 10.907 0.4008 1.0726 -0.7367 +57326TIP3 OH283584 4.724 5.843 12.158 0.3920 0.1305 0.0022 +57326TIP3 H183585 4.802 5.788 12.160 -0.1734 -0.7425 -1.0034 +57326TIP3 H283586 4.668 5.808 12.228 0.5342 0.2133 0.1593 +57327TIP3 OH283587 4.463 2.596 10.042 -0.3641 0.3229 -0.4494 +57327TIP3 H183588 4.463 2.640 10.127 -0.2134 1.0022 -0.7923 +57327TIP3 H283589 4.537 2.634 9.996 -0.2715 -0.2588 -0.7752 +57328TIP3 OH283590 6.513 9.547 9.890 0.4280 -0.0713 -0.0957 +57328TIP3 H183591 6.513 9.470 9.948 -0.4712 -0.4329 -0.5538 +57328TIP3 H283592 6.480 9.513 9.806 -1.7185 1.1581 0.1881 +57329TIP3 OH283593 8.043 10.797 14.713 -0.0527 -0.2404 0.3167 +57329TIP3 H183594 8.072 10.824 14.626 1.2977 -1.1552 0.4597 +57329TIP3 H283595 8.048 10.702 14.712 -1.5013 -0.3501 0.9174 +57330TIP3 OH283596 5.877 6.406 22.169 0.1223 -0.1770 -0.2229 +57330TIP3 H183597 5.830 6.473 22.219 -1.4663 -0.3292 -1.4630 +57330TIP3 H283598 5.937 6.455 22.113 1.4033 0.0225 1.2343 +57331TIP3 OH283599 5.438 3.636 12.065 0.6360 0.1432 0.1972 +57331TIP3 H183600 5.405 3.657 11.978 -0.5285 2.4989 1.0953 +57331TIP3 H283601 5.371 3.580 12.104 0.9175 -0.5018 -0.2392 +57332TIP3 OH283602 4.806 3.904 9.556 -0.1850 -0.2898 -0.1389 +57332TIP3 H183603 4.743 3.917 9.627 -0.4471 1.2087 -0.6143 +57332TIP3 H283604 4.819 3.809 9.553 -1.3072 -0.5094 0.9139 +57333TIP3 OH283605 4.845 3.142 15.372 -0.0560 -0.1195 0.2745 +57333TIP3 H183606 4.808 3.228 15.350 -0.5577 -0.2770 0.4831 +57333TIP3 H283607 4.933 3.161 15.404 0.0994 0.2502 -0.3653 +57334TIP3 OH283608 4.603 11.659 10.731 0.6103 -0.8008 -0.3465 +57334TIP3 H183609 4.594 11.724 10.801 2.3074 -1.2701 0.3687 +57334TIP3 H283610 4.513 11.632 10.712 0.0451 -0.0413 1.0491 +57335TIP3 OH283611 5.598 2.660 8.433 -0.3584 0.6161 -0.0717 +57335TIP3 H183612 5.614 2.689 8.523 0.6871 0.9673 -0.3658 +57335TIP3 H283613 5.542 2.728 8.395 -2.0758 -0.2704 0.7442 +57336TIP3 OH283614 4.484 0.591 15.285 -0.0760 0.4157 0.7764 +57336TIP3 H183615 4.483 0.683 15.311 1.7986 0.5405 0.5520 +57336TIP3 H283616 4.531 0.591 15.201 -1.7482 -0.5439 -0.2235 +57337TIP3 OH283617 10.998 4.645 9.644 0.1258 -0.4177 -0.4372 +57337TIP3 H183618 11.005 4.714 9.578 -0.5281 -0.4019 -0.5023 +57337TIP3 H283619 11.083 4.644 9.687 1.0662 -1.3505 -2.1790 +57338TIP3 OH283620 3.066 3.863 19.856 0.2752 -0.0983 0.2569 +57338TIP3 H183621 3.152 3.882 19.893 1.1331 -2.2801 -0.4632 +57338TIP3 H283622 3.046 3.774 19.884 -1.9109 0.4439 0.6299 +57339TIP3 OH283623 7.396 8.147 15.273 0.1964 -0.5187 0.6684 +57339TIP3 H183624 7.370 8.065 15.315 -0.2724 -0.1014 1.1981 +57339TIP3 H283625 7.408 8.208 15.345 1.7528 -0.4358 0.3822 +57340TIP3 OH283626 1.306 7.398 12.630 -0.0930 0.1663 -0.2118 +57340TIP3 H183627 1.378 7.372 12.573 -0.7374 2.3768 -2.1808 +57340TIP3 H283628 1.227 7.364 12.587 -0.6580 2.5139 -1.1918 +57341TIP3 OH283629 10.590 2.453 13.854 -0.4519 -0.4454 0.1684 +57341TIP3 H183630 10.553 2.465 13.942 1.8264 -0.8401 1.2741 +57341TIP3 H283631 10.577 2.360 13.834 -0.2984 -0.5260 0.4380 +57342TIP3 OH283632 6.722 4.743 0.732 0.0789 0.4052 -0.9092 +57342TIP3 H183633 6.641 4.757 0.684 0.7680 1.0821 -1.9145 +57342TIP3 H283634 6.770 4.679 0.679 0.2476 0.0882 -0.3776 +57343TIP3 OH283635 1.049 11.562 12.774 0.0344 0.5787 -0.3655 +57343TIP3 H183636 1.090 11.587 12.857 0.9721 -1.6969 -0.0809 +57343TIP3 H283637 0.988 11.491 12.798 1.4920 -1.2333 -1.7673 +57344TIP3 OH283638 2.938 8.482 14.910 0.0428 -0.5914 0.4878 +57344TIP3 H183639 2.993 8.442 14.843 0.7053 -0.4637 0.9495 +57344TIP3 H283640 2.971 8.447 14.993 -0.6904 -0.6541 0.7617 +57345TIP3 OH283641 5.813 10.417 9.184 0.1645 0.2558 0.5254 +57345TIP3 H183642 5.837 10.509 9.195 -0.3377 0.3559 0.8010 +57345TIP3 H283643 5.723 10.411 9.216 -0.5505 0.0810 -1.4071 +57346TIP3 OH283644 2.108 4.867 22.759 0.0911 0.3440 0.6813 +57346TIP3 H183645 2.103 4.953 22.718 -1.9006 0.2669 0.6538 +57346TIP3 H283646 2.109 4.885 22.853 -0.5023 0.4057 0.6790 +57347TIP3 OH283647 3.613 11.567 11.561 -0.1723 -0.1371 -0.2405 +57347TIP3 H183648 3.588 11.616 11.640 -1.6233 0.0813 -0.8035 +57347TIP3 H283649 3.622 11.634 11.493 -0.7622 -0.4990 -0.6830 +57348TIP3 OH283650 8.822 7.996 14.521 -0.1998 -0.2473 -0.6373 +57348TIP3 H183651 8.753 7.954 14.469 0.8352 -0.5583 -1.8029 +57348TIP3 H283652 8.791 8.086 14.533 -0.7698 -0.3521 -1.2159 +57349TIP3 OH283653 7.232 4.464 10.937 0.0812 0.4891 -0.1587 +57349TIP3 H183654 7.280 4.429 10.862 1.0484 1.8888 -0.2335 +57349TIP3 H283655 7.167 4.522 10.899 0.3002 0.8809 0.0536 +57350TIP3 OH283656 9.625 1.981 9.315 0.0466 -0.0324 -0.0226 +57350TIP3 H183657 9.566 1.905 9.317 0.1898 -0.1242 0.9604 +57350TIP3 H283658 9.667 1.981 9.401 -1.7968 2.5919 1.0181 +57351TIP3 OH283659 1.909 2.667 19.647 0.5319 0.2644 0.2476 +57351TIP3 H183660 1.968 2.592 19.645 -0.3768 -0.4593 0.1585 +57351TIP3 H283661 1.965 2.742 19.626 1.6085 -0.2759 1.0942 +57352TIP3 OH283662 7.217 0.611 10.950 -0.2659 -0.1005 0.3787 +57352TIP3 H183663 7.193 0.667 11.023 0.4534 -1.0280 1.3532 +57352TIP3 H283664 7.136 0.566 10.926 -0.4945 0.1702 0.6454 +57353TIP3 OH283665 3.611 5.788 15.247 -0.0691 0.0262 0.8617 +57353TIP3 H183666 3.690 5.839 15.268 0.5060 -0.6088 0.2753 +57353TIP3 H283667 3.552 5.806 15.320 -0.1578 2.0842 0.3612 +57354TIP3 OH283668 3.746 10.860 12.027 0.3522 0.4418 -0.3451 +57354TIP3 H183669 3.661 10.888 12.063 0.1585 0.7029 -0.9963 +57354TIP3 H283670 3.723 10.810 11.949 0.7260 -0.9915 0.4277 +57355TIP3 OH283671 6.728 2.870 8.806 -0.1341 -0.2881 0.2960 +57355TIP3 H183672 6.635 2.875 8.784 0.3722 1.5012 -1.7603 +57355TIP3 H283673 6.734 2.900 8.896 -1.4402 0.6715 0.0833 +57356TIP3 OH283674 3.573 9.437 19.055 0.2548 0.2189 -0.1172 +57356TIP3 H183675 3.658 9.480 19.045 -0.4153 1.9465 1.1573 +57356TIP3 H283676 3.558 9.435 19.149 -1.3808 0.5148 -0.3515 +57357TIP3 OH283677 4.387 0.593 13.706 -0.0313 -0.2293 0.1261 +57357TIP3 H183678 4.432 0.512 13.730 1.3041 0.0174 -1.4068 +57357TIP3 H283679 4.330 0.568 13.634 -1.0305 -0.1551 0.8644 +57358TIP3 OH283680 3.462 4.509 21.401 -0.0823 -0.2221 0.4789 +57358TIP3 H183681 3.473 4.442 21.468 -0.2794 -0.5540 0.1795 +57358TIP3 H283682 3.433 4.462 21.323 -1.8719 0.3991 0.7312 +57359TIP3 OH283683 8.089 1.517 15.236 0.0346 -0.0320 -0.2143 +57359TIP3 H183684 8.010 1.567 15.217 -0.9579 -1.0883 0.9903 +57359TIP3 H283685 8.071 1.430 15.202 0.3245 -0.5060 0.8095 +57360TIP3 OH283686 5.274 0.984 15.653 -0.0912 -0.3185 0.1809 +57360TIP3 H183687 5.195 1.037 15.661 0.5240 1.2331 -2.8240 +57360TIP3 H283688 5.243 0.898 15.624 -0.7555 -0.3016 0.7970 +57361TIP3 OH283689 0.950 8.514 7.935 -0.3362 -0.1346 0.1609 +57361TIP3 H183690 0.866 8.469 7.922 0.5003 -1.5211 -0.6414 +57361TIP3 H283691 0.932 8.575 8.006 -1.8047 -1.0254 0.6244 +57362TIP3 OH283692 9.103 9.086 2.389 0.3318 -0.0779 -0.3054 +57362TIP3 H183693 9.049 9.102 2.466 -0.6734 1.3251 -1.2544 +57362TIP3 H283694 9.188 9.124 2.410 0.0074 0.4635 0.0415 +57363TIP3 OH283695 4.606 8.026 21.133 0.4825 0.2473 0.4126 +57363TIP3 H183696 4.696 8.059 21.136 0.3669 0.5198 1.3173 +57363TIP3 H283697 4.595 7.980 21.217 -0.7057 1.5507 1.0012 +57364TIP3 OH283698 7.166 10.867 16.627 -0.3692 -0.0916 -0.1362 +57364TIP3 H183699 7.089 10.841 16.575 -0.1655 -0.2237 -0.3721 +57364TIP3 H283700 7.227 10.795 16.617 -0.5337 -0.3550 0.7207 +57365TIP3 OH283701 10.920 0.491 8.059 0.3145 0.3423 -0.1614 +57365TIP3 H183702 10.943 0.537 7.978 0.3276 0.8970 0.1472 +57365TIP3 H283703 10.832 0.523 8.081 1.3722 2.4107 1.5297 +57366TIP3 OH283704 2.339 5.858 19.864 0.2111 0.3653 -0.1019 +57366TIP3 H183705 2.322 5.932 19.922 0.9780 1.3192 -1.0640 +57366TIP3 H283706 2.344 5.896 19.776 1.1186 -0.7341 -0.5599 +57367TIP3 OH283707 5.877 7.368 15.699 -0.4057 0.2723 0.4154 +57367TIP3 H183708 5.947 7.428 15.672 1.0460 -1.3564 0.3553 +57367TIP3 H283709 5.920 7.283 15.704 -2.9414 -1.3168 -2.1922 +57368TIP3 OH283710 9.428 1.225 9.308 0.0811 0.4300 0.4341 +57368TIP3 H183711 9.427 1.318 9.288 -1.6168 0.9825 2.6716 +57368TIP3 H283712 9.390 1.183 9.231 1.1734 1.5106 -0.7269 +57369TIP3 OH283713 8.622 0.589 16.435 -0.0085 -0.2142 -0.0318 +57369TIP3 H183714 8.658 0.651 16.499 -0.2787 1.0516 -1.0753 +57369TIP3 H283715 8.536 0.624 16.413 0.6493 0.2112 -2.1643 +57370TIP3 OH283716 0.328 1.323 11.794 0.1671 0.2020 -0.5647 +57370TIP3 H183717 0.399 1.385 11.815 -0.8686 0.6153 2.2044 +57370TIP3 H283718 0.359 1.240 11.830 -1.7094 0.9535 3.4128 +57371TIP3 OH283719 0.296 4.991 2.008 0.3510 -0.4166 -0.3483 +57371TIP3 H183720 0.204 4.982 1.984 0.5123 0.1927 -1.2607 +57371TIP3 H283721 0.294 5.022 2.098 -0.4034 1.0464 -0.8245 +57372TIP3 OH283722 4.653 1.323 10.444 -0.5440 -0.4158 -0.1574 +57372TIP3 H183723 4.611 1.355 10.524 -0.2751 -0.9179 0.1927 +57372TIP3 H283724 4.608 1.240 10.426 -0.9879 -0.0294 -0.8464 +57373TIP3 OH283725 9.960 10.001 9.082 0.2557 -0.3105 -0.2615 +57373TIP3 H183726 9.986 10.040 8.998 -1.9804 0.0103 -0.8632 +57373TIP3 H283727 9.869 9.975 9.069 0.0416 -0.8028 1.8943 +57374TIP3 OH283728 0.472 6.048 3.102 0.1855 0.5321 0.4595 +57374TIP3 H183729 0.413 6.021 3.032 0.7167 -0.4027 0.3453 +57374TIP3 H283730 0.520 6.123 3.067 2.0930 -1.3025 -1.1242 +57375TIP3 OH283731 9.622 4.104 2.462 -0.0988 -0.2877 0.1698 +57375TIP3 H183732 9.622 4.149 2.378 0.8272 -0.1135 0.2484 +57375TIP3 H283733 9.552 4.040 2.455 0.2039 -0.5235 -0.8697 +57376TIP3 OH283734 0.273 6.361 14.628 0.1236 -0.0123 0.2379 +57376TIP3 H183735 0.287 6.399 14.715 0.4246 0.4583 -0.0104 +57376TIP3 H283736 0.319 6.277 14.631 -1.1161 -0.6911 1.0119 +57377TIP3 OH283737 6.342 10.800 13.967 0.1787 -0.1522 -0.2375 +57377TIP3 H183738 6.309 10.747 13.895 0.8006 -0.9531 0.0521 +57377TIP3 H283739 6.274 10.793 14.035 0.4676 -0.9743 -0.0228 +57378TIP3 OH283740 2.499 8.088 15.478 0.2384 -0.0124 0.1446 +57378TIP3 H183741 2.498 8.012 15.536 0.5948 -0.4482 -0.4028 +57378TIP3 H283742 2.560 8.063 15.408 -0.4688 0.3452 -0.6169 +57379TIP3 OH283743 1.400 6.884 8.275 0.1330 -0.4541 0.3046 +57379TIP3 H183744 1.493 6.888 8.254 -0.1575 -1.0937 -1.2551 +57379TIP3 H283745 1.370 6.802 8.235 -1.3900 0.4731 -0.5638 +57380TIP3 OH283746 2.040 2.399 8.977 0.2706 0.0302 0.0128 +57380TIP3 H183747 2.002 2.339 9.041 -0.1518 -0.8333 -1.0258 +57380TIP3 H283748 2.025 2.486 9.015 -2.5660 -0.2573 -0.1889 +57381TIP3 OH283749 2.622 3.103 1.852 0.2706 -0.1190 -0.1318 +57381TIP3 H183750 2.679 3.034 1.819 -1.7059 -0.9109 -2.1021 +57381TIP3 H283751 2.623 3.170 1.784 0.8335 1.0526 0.9954 +57382TIP3 OH283752 1.993 8.403 13.759 0.5239 0.7510 0.5123 +57382TIP3 H183753 1.995 8.420 13.853 0.0206 -1.0054 0.8858 +57382TIP3 H283754 2.052 8.328 13.748 0.9372 1.2295 -0.6505 +57383TIP3 OH283755 5.898 4.618 0.222 -0.1986 -0.5001 0.2048 +57383TIP3 H183756 5.875 4.566 0.299 -3.6511 -0.5616 -0.7149 +57383TIP3 H283757 5.924 4.553 0.156 -0.7585 -0.7504 0.2268 +57384TIP3 OH283758 7.359 7.449 9.817 0.3016 -0.2609 -0.3287 +57384TIP3 H183759 7.264 7.463 9.817 -0.2591 -3.2610 0.9032 +57384TIP3 H283760 7.385 7.462 9.908 0.9391 -0.3514 -0.4900 +57385TIP3 OH283761 8.988 0.513 23.132 -0.3866 -0.2651 0.0039 +57385TIP3 H183762 8.909 0.478 23.174 -0.5854 -1.0312 -0.9458 +57385TIP3 H283763 8.955 0.565 23.059 -0.0379 0.4357 0.3456 +57386TIP3 OH283764 8.457 5.398 11.169 -0.1420 0.2990 -0.7064 +57386TIP3 H183765 8.540 5.441 11.149 1.1789 -1.0254 1.4757 +57386TIP3 H283766 8.410 5.461 11.223 0.3170 0.3130 -0.3142 +57387TIP3 OH283767 0.067 7.376 14.610 -0.0152 -0.3238 -0.1958 +57387TIP3 H183768 -0.008 7.337 14.566 -0.6228 1.4337 -0.8085 +57387TIP3 H283769 0.128 7.397 14.539 0.6513 -0.8682 0.2015 +57388TIP3 OH283770 8.083 10.721 11.684 0.3970 -0.1670 0.4502 +57388TIP3 H183771 8.154 10.719 11.748 -1.1535 -0.6665 2.2440 +57388TIP3 H283772 8.033 10.642 11.701 -1.0629 0.5752 -0.2052 +57389TIP3 OH283773 10.419 0.275 23.356 0.1015 -0.3615 0.0882 +57389TIP3 H183774 10.421 0.241 23.446 -0.3557 0.0408 0.2557 +57389TIP3 H283775 10.474 0.354 23.359 0.7505 -0.7973 -0.1806 +57390TIP3 OH283776 2.003 9.743 12.686 -0.3497 0.2071 0.0299 +57390TIP3 H183777 1.989 9.802 12.760 -2.6044 -1.5676 1.1498 +57390TIP3 H283778 1.914 9.721 12.656 0.3786 -2.3523 -0.4970 +57391TIP3 OH283779 10.568 9.947 23.018 -0.7853 0.5524 -0.8165 +57391TIP3 H183780 10.529 9.991 22.943 -0.5128 1.8093 -0.2427 +57391TIP3 H283781 10.556 10.007 23.092 1.5424 0.7000 -0.4593 +57392TIP3 OH283782 0.377 6.156 12.887 0.0768 -0.1519 0.1529 +57392TIP3 H183783 0.382 6.120 12.976 -1.1677 0.5928 0.5426 +57392TIP3 H283784 0.284 6.168 12.871 0.3599 0.9895 -0.7450 +57393TIP3 OH283785 5.746 2.720 3.630 0.3531 0.5398 1.1856 +57393TIP3 H183786 5.790 2.647 3.588 1.6467 2.4859 -1.1071 +57393TIP3 H283787 5.654 2.713 3.603 0.6057 0.1571 0.4209 +57394TIP3 OH283788 1.600 3.419 11.301 0.5243 -0.0069 0.4496 +57394TIP3 H183789 1.540 3.456 11.367 0.9102 -0.0896 0.8515 +57394TIP3 H283790 1.645 3.348 11.347 -1.5361 -2.2847 -0.8236 +57395TIP3 OH283791 1.787 10.785 13.921 -1.1334 -0.2233 -0.1791 +57395TIP3 H183792 1.704 10.833 13.929 -0.9292 0.0944 0.0400 +57395TIP3 H283793 1.760 10.693 13.917 -1.3946 -0.2984 2.1729 +57396TIP3 OH283794 4.316 10.804 14.457 0.0735 0.0629 0.0203 +57396TIP3 H183795 4.357 10.724 14.491 -0.6846 1.0508 3.7525 +57396TIP3 H283796 4.249 10.773 14.396 0.0697 -2.1395 1.0465 +57397TIP3 OH283797 0.813 1.573 13.576 0.2453 -0.1711 -0.9368 +57397TIP3 H183798 0.889 1.543 13.526 2.6463 4.4424 -0.5404 +57397TIP3 H283799 0.843 1.569 13.667 0.0999 1.7276 -0.7823 +57398TIP3 OH283800 0.630 4.998 10.081 -0.3058 0.2747 0.6835 +57398TIP3 H183801 0.698 5.057 10.049 -1.4275 0.9565 -0.5804 +57398TIP3 H283802 0.673 4.944 10.146 2.5996 -2.1533 -2.8318 +57399TIP3 OH283803 1.909 1.508 14.821 0.5094 0.2431 -0.1546 +57399TIP3 H183804 1.827 1.500 14.773 -0.5015 1.2587 1.3191 +57399TIP3 H283805 1.972 1.537 14.755 -1.2949 3.6557 -0.6010 +57400TIP3 OH283806 6.531 5.745 13.154 -0.1553 -0.4715 0.5025 +57400TIP3 H183807 6.612 5.698 13.176 -0.2815 -0.4193 1.0848 +57400TIP3 H283808 6.560 5.816 13.097 0.1949 -0.5244 0.6109 +57401TIP3 OH283809 7.752 1.269 15.137 -0.4807 -0.1825 -0.0601 +57401TIP3 H183810 7.757 1.309 15.050 0.5742 1.0930 0.5596 +57401TIP3 H283811 7.843 1.264 15.166 -0.5694 -2.7306 0.0691 +57402TIP3 OH283812 9.847 10.501 9.972 -0.1115 -0.3042 -0.0017 +57402TIP3 H183813 9.886 10.491 10.059 -2.3061 -0.5270 1.0410 +57402TIP3 H283814 9.826 10.594 9.966 2.2389 0.2017 -1.3713 +57403TIP3 OH283815 10.294 3.269 12.665 -0.4710 -0.2592 0.4380 +57403TIP3 H183816 10.344 3.189 12.682 1.6306 0.5824 -1.2731 +57403TIP3 H283817 10.218 3.262 12.723 1.0742 -2.1226 2.4435 +57404TIP3 OH283818 5.225 2.074 15.380 0.1835 0.1204 0.1121 +57404TIP3 H183819 5.297 2.020 15.411 0.4208 0.4881 0.2022 +57404TIP3 H283820 5.194 2.029 15.301 -1.1768 -1.4675 1.4452 +57405TIP3 OH283821 7.263 4.102 13.034 0.8847 -0.0545 -0.0957 +57405TIP3 H183822 7.232 4.045 13.105 1.3791 -0.8666 -0.5280 +57405TIP3 H283823 7.318 4.046 12.980 -0.2650 0.2790 -1.6950 +57406TIP3 OH283824 6.938 8.961 11.934 -0.5904 0.1011 -0.7049 +57406TIP3 H183825 6.933 8.875 11.974 -0.7978 0.8111 0.8757 +57406TIP3 H283826 6.888 8.953 11.852 -1.5170 -1.0023 -0.0615 +57407TIP3 OH283827 3.113 1.589 21.457 0.3253 -0.8117 0.0907 +57407TIP3 H183828 3.097 1.517 21.518 -1.0302 -0.3368 0.3413 +57407TIP3 H283829 3.107 1.668 21.511 -0.8175 -0.3874 -0.6291 +57408TIP3 OH283830 3.956 2.813 1.218 0.6221 0.1897 0.1914 +57408TIP3 H183831 4.037 2.803 1.167 0.2116 -0.8140 -0.2719 +57408TIP3 H283832 3.974 2.889 1.274 1.3922 0.8202 -0.8510 +57409TIP3 OH283833 0.101 9.216 9.049 0.1258 0.1360 0.1518 +57409TIP3 H183834 0.083 9.139 8.995 0.0903 -0.0529 0.4316 +57409TIP3 H283835 0.189 9.243 9.022 0.3043 -0.2457 0.3367 +57410TIP3 OH283836 2.086 0.212 13.922 0.0142 0.2095 0.1205 +57410TIP3 H183837 2.031 0.279 13.880 -0.1229 0.3951 0.5852 +57410TIP3 H283838 2.173 0.251 13.925 -0.1991 0.6496 0.9876 +57411TIP3 OH283839 3.893 11.682 11.642 0.1621 -0.7412 -0.3782 +57411TIP3 H183840 3.922 11.762 11.599 0.6635 -0.2610 0.8069 +57411TIP3 H283841 3.844 11.635 11.575 -0.7168 0.8636 -0.9142 +57412TIP3 OH283842 4.224 7.064 8.057 -0.6038 -0.4213 0.3463 +57412TIP3 H183843 4.142 7.083 8.012 -0.6111 1.1905 0.9695 +57412TIP3 H283844 4.286 7.045 7.986 -1.1631 -0.2230 -0.2084 +57413TIP3 OH283845 5.211 2.329 9.450 0.5202 0.2673 0.0223 +57413TIP3 H183846 5.306 2.340 9.451 0.5272 2.0336 -3.8084 +57413TIP3 H283847 5.199 2.234 9.438 1.8361 0.1314 -0.4359 +57414TIP3 OH283848 9.156 4.539 14.630 0.6213 0.1716 -0.4238 +57414TIP3 H183849 9.177 4.483 14.704 -0.5618 0.0078 -0.1903 +57414TIP3 H283850 9.240 4.562 14.592 1.3149 0.9982 1.5074 +57415TIP3 OH283851 4.021 9.344 10.289 0.3421 -0.8206 0.4089 +57415TIP3 H183852 4.081 9.364 10.361 -0.3907 0.8135 0.6116 +57415TIP3 H283853 3.960 9.418 10.287 0.9025 -0.3179 -2.4804 +57416TIP3 OH283854 2.285 9.530 11.503 0.1214 -0.1750 -0.0610 +57416TIP3 H183855 2.379 9.513 11.495 -0.0227 -0.8885 -0.3515 +57416TIP3 H283856 2.272 9.556 11.594 0.3541 -1.7840 0.4529 +57417TIP3 OH283857 1.742 8.517 15.005 -0.8922 0.0632 0.5450 +57417TIP3 H183858 1.745 8.444 14.944 -0.6231 -1.2880 2.0807 +57417TIP3 H283859 1.698 8.587 14.958 1.2273 -0.1408 -1.9200 +57418TIP3 OH283860 0.344 7.359 3.887 0.1273 0.2869 -0.4476 +57418TIP3 H183861 0.317 7.416 3.815 2.2589 1.8993 -0.0794 +57418TIP3 H283862 0.390 7.287 3.844 -2.2993 -1.1091 -0.8942 +57419TIP3 OH283863 8.736 9.253 2.935 -0.4500 0.3239 0.2709 +57419TIP3 H183864 8.746 9.333 2.986 1.4352 -1.4779 2.9642 +57419TIP3 H283865 8.780 9.272 2.852 -1.3196 2.4899 0.2374 +57420TIP3 OH283866 7.418 3.206 8.121 -0.3124 0.4172 -0.1692 +57420TIP3 H183867 7.488 3.175 8.065 -0.1485 -0.4203 0.4826 +57420TIP3 H283868 7.352 3.136 8.121 0.1630 -0.0924 1.4846 +57421TIP3 OH283869 3.134 10.724 15.922 -0.1218 -0.1675 0.6604 +57421TIP3 H183870 3.164 10.641 15.958 1.2878 0.2364 0.4499 +57421TIP3 H283871 3.213 10.768 15.893 -1.0651 -0.0116 -1.9854 +57422TIP3 OH283872 5.751 4.757 9.706 -0.1059 0.2507 0.0094 +57422TIP3 H183873 5.802 4.690 9.660 0.0009 2.2444 -3.0557 +57422TIP3 H283874 5.815 4.804 9.759 -0.0167 -1.3773 1.4226 +57423TIP3 OH283875 2.751 10.348 12.013 -0.1236 0.0759 0.0786 +57423TIP3 H183876 2.803 10.390 12.082 0.0749 1.1105 -0.6613 +57423TIP3 H283877 2.718 10.422 11.960 -0.0316 -0.6861 -1.0886 +57424TIP3 OH283878 10.632 5.515 2.039 -0.2296 -0.5702 -0.1507 +57424TIP3 H183879 10.681 5.595 2.018 0.1428 -0.3087 1.5435 +57424TIP3 H283880 10.693 5.444 2.017 0.2207 -0.3069 0.2186 +57425TIP3 OH283881 11.017 6.611 10.983 0.1948 0.2917 -0.1808 +57425TIP3 H183882 11.050 6.691 10.942 -2.0970 1.1810 -0.4196 +57425TIP3 H283883 11.006 6.634 11.075 3.2347 -1.0341 0.6471 +57426TIP3 OH283884 8.060 0.259 11.679 0.6976 0.3619 -0.1412 +57426TIP3 H183885 7.977 0.301 11.700 0.4150 -0.4590 0.4558 +57426TIP3 H283886 8.123 0.331 11.671 0.1497 0.9168 0.4625 +57427TIP3 OH283887 8.122 6.988 9.770 -0.0088 -0.1256 -0.3124 +57427TIP3 H183888 8.181 6.954 9.838 -0.5165 -0.1932 0.1051 +57427TIP3 H283889 8.118 7.082 9.788 0.7991 0.0447 -0.9955 +57428TIP3 OH283890 0.617 7.849 8.955 0.3007 0.3367 -0.0017 +57428TIP3 H183891 0.655 7.883 9.037 -0.9790 2.6766 -0.2842 +57428TIP3 H283892 0.690 7.850 8.893 1.1632 -0.9871 0.9204 +57429TIP3 OH283893 8.221 0.462 9.742 0.4449 0.0872 -0.5292 +57429TIP3 H183894 8.177 0.383 9.774 -1.6812 1.4909 0.2284 +57429TIP3 H283895 8.303 0.430 9.704 0.6223 -2.2330 1.5709 +57430TIP3 OH283896 0.984 6.680 7.985 0.3112 -0.2980 -0.1296 +57430TIP3 H183897 0.915 6.735 7.948 0.4710 -0.4053 -0.6008 +57430TIP3 H283898 1.050 6.675 7.915 0.7681 -0.2388 0.2933 +57431TIP3 OH283899 8.764 1.321 14.780 0.0498 0.3078 0.2358 +57431TIP3 H183900 8.760 1.318 14.876 -1.1244 -0.2379 0.1879 +57431TIP3 H283901 8.734 1.234 14.753 -0.8106 0.8720 -0.6489 +57432TIP3 OH283902 1.932 0.723 14.117 -0.0995 0.2769 0.0260 +57432TIP3 H183903 2.006 0.730 14.057 0.3615 -1.1505 0.3899 +57432TIP3 H283904 1.972 0.707 14.202 -0.7793 -2.5327 -0.0636 +57433TIP3 OH283905 2.946 0.314 9.995 0.4681 0.2712 -0.0127 +57433TIP3 H183906 2.864 0.348 9.958 0.2606 0.4696 0.6218 +57433TIP3 H283907 2.959 0.231 9.950 0.0692 0.3671 -0.3245 +57434TIP3 OH283908 4.883 11.381 22.200 0.2455 -0.2245 -0.6777 +57434TIP3 H183909 4.882 11.345 22.289 -3.0038 0.4027 -0.3514 +57434TIP3 H283910 4.910 11.308 22.145 3.3623 -0.3624 0.8122 +57435TIP3 OH283911 10.536 2.313 8.049 0.0429 -0.1764 -0.5237 +57435TIP3 H183912 10.552 2.406 8.036 1.6933 -0.4442 -0.6971 +57435TIP3 H283913 10.508 2.281 7.963 1.3318 -0.1608 -0.9726 +57436TIP3 OH283914 4.344 0.450 12.292 -0.1827 -0.5151 0.4337 +57436TIP3 H183915 4.408 0.388 12.257 1.4619 0.9109 0.7292 +57436TIP3 H283916 4.377 0.536 12.262 -0.6900 0.4467 2.4884 +57437TIP3 OH283917 3.091 5.539 9.564 0.3583 0.0162 0.2268 +57437TIP3 H183918 3.184 5.530 9.585 0.0105 1.4464 2.6787 +57437TIP3 H283919 3.088 5.537 9.468 2.7083 -1.5648 0.0990 +57438TIP3 OH283920 7.248 0.406 15.421 0.1901 -0.2944 0.3329 +57438TIP3 H183921 7.221 0.440 15.335 0.9488 1.1443 0.6458 +57438TIP3 H283922 7.288 0.321 15.401 -1.6595 -1.0379 -0.4685 +57439TIP3 OH283923 4.740 6.242 12.762 0.5301 -0.0483 -0.5008 +57439TIP3 H183924 4.648 6.229 12.787 0.4163 -0.6366 -1.1892 +57439TIP3 H283925 4.738 6.314 12.698 0.4440 -0.5578 -1.0859 +57440TIP3 OH283926 6.220 1.884 9.844 0.4706 0.3064 0.3333 +57440TIP3 H183927 6.302 1.931 9.827 0.5731 -0.2670 -0.8760 +57440TIP3 H283928 6.160 1.918 9.778 0.0791 -0.1264 0.4628 +57441TIP3 OH283929 5.687 1.000 15.888 0.3791 -0.2547 -0.0188 +57441TIP3 H183930 5.781 1.013 15.895 0.4672 -1.5480 1.8450 +57441TIP3 H283931 5.671 0.914 15.925 -1.6107 0.1503 0.2023 +57442TIP3 OH283932 1.649 9.656 11.942 0.3362 -0.8251 0.3988 +57442TIP3 H183933 1.575 9.596 11.933 0.2361 -0.4909 -1.1391 +57442TIP3 H283934 1.718 9.618 11.888 0.2862 0.4131 -0.5743 +57443TIP3 OH283935 9.831 9.453 9.528 -0.2182 0.3106 -0.1678 +57443TIP3 H183936 9.911 9.402 9.535 1.6384 3.2094 2.0233 +57443TIP3 H283937 9.778 9.427 9.604 -0.4563 -0.1438 -0.4839 +57444TIP3 OH283938 3.519 9.640 8.693 -0.2061 0.1541 0.0733 +57444TIP3 H183939 3.594 9.581 8.682 0.7313 1.0181 1.4870 +57444TIP3 H283940 3.480 9.614 8.776 -0.7957 0.4333 -0.1143 +57445TIP3 OH283941 7.743 5.833 13.454 0.0485 -0.2923 -0.4498 +57445TIP3 H183942 7.779 5.915 13.420 0.2350 0.4111 1.3594 +57445TIP3 H283943 7.817 5.790 13.497 -0.6288 -0.1125 0.9464 +57446TIP3 OH283944 4.188 4.441 8.955 -0.0485 -0.4056 -0.3755 +57446TIP3 H183945 4.134 4.520 8.962 0.2248 -0.2245 -0.2858 +57446TIP3 H283946 4.267 4.462 9.004 0.1032 -0.6703 -0.5056 +57447TIP3 OH283947 0.316 8.481 12.088 0.4532 0.2870 0.3767 +57447TIP3 H183948 0.326 8.392 12.053 -1.6217 -0.2352 0.9713 +57447TIP3 H283949 0.301 8.535 12.010 0.2732 -0.1287 0.1159 +57448TIP3 OH283950 3.999 1.227 13.073 0.6542 -0.0749 -0.0318 +57448TIP3 H183951 4.048 1.166 13.017 0.3941 -0.5241 0.2233 +57448TIP3 H283952 3.998 1.309 13.024 0.7103 -0.3711 -0.5375 +57449TIP3 OH283953 8.383 6.519 12.311 -0.4824 0.0216 0.1187 +57449TIP3 H183954 8.446 6.579 12.272 -0.1769 0.1434 0.7759 +57449TIP3 H283955 8.436 6.446 12.344 -0.3524 1.1118 2.5956 +57450TIP3 OH283956 5.604 0.006 12.768 -0.0285 0.5111 0.4869 +57450TIP3 H183957 5.687 -0.016 12.725 -0.8686 0.8055 -1.4078 +57450TIP3 H283958 5.565 0.073 12.711 -1.3590 0.7064 1.5767 +57451TIP3 OH283959 11.055 8.012 9.647 -0.3659 -0.6063 -0.2765 +57451TIP3 H183960 10.993 7.954 9.693 -0.4468 0.0459 0.4634 +57451TIP3 H283961 11.041 8.098 9.687 0.0100 -0.1470 -1.1093 +57452TIP3 OH283962 1.570 8.929 8.674 0.3595 -0.1015 -0.5365 +57452TIP3 H183963 1.654 8.973 8.680 0.0393 0.5796 -0.8269 +57452TIP3 H283964 1.556 8.918 8.580 -0.4664 1.0149 -0.5759 +57453TIP3 OH283965 3.220 4.434 8.652 -0.0613 -0.0582 0.4482 +57453TIP3 H183966 3.158 4.459 8.721 0.7903 -1.2194 1.6975 +57453TIP3 H283967 3.168 4.433 8.572 -2.3286 -3.1405 1.7412 +57454TIP3 OH283968 8.538 9.911 15.321 0.2081 0.3945 0.4934 +57454TIP3 H183969 8.514 9.821 15.343 -0.5870 0.5545 0.3191 +57454TIP3 H283970 8.622 9.903 15.275 -0.3758 -0.3595 -0.4643 +57455TIP3 OH283971 4.442 8.485 2.346 -0.3448 -0.2905 -0.4562 +57455TIP3 H183972 4.411 8.453 2.431 0.7726 -1.7242 -0.5415 +57455TIP3 H283973 4.372 8.463 2.285 -0.7400 -0.1298 -0.0627 +57456TIP3 OH283974 11.569 8.560 9.869 -0.3470 0.6041 0.0500 +57456TIP3 H183975 11.600 8.473 9.892 -1.9297 0.6536 2.8777 +57456TIP3 H283976 11.519 8.547 9.788 -3.6712 -1.9929 2.2485 +57457TIP3 OH283977 10.545 7.087 11.957 0.2147 0.0178 -0.2966 +57457TIP3 H183978 10.625 7.047 11.922 -1.5152 -1.9663 -2.3092 +57457TIP3 H283979 10.504 7.018 12.009 -0.3843 0.8944 0.4270 +57458TIP3 OH283980 8.025 5.997 13.146 -0.1732 0.5775 -0.0610 +57458TIP3 H183981 8.029 6.026 13.054 1.2024 -0.8309 -0.4838 +57458TIP3 H283982 7.979 5.914 13.142 2.2016 -0.8398 0.0993 +57459TIP3 OH283983 0.577 7.768 13.026 0.4408 0.2335 -0.2031 +57459TIP3 H183984 0.557 7.707 13.097 -1.6025 1.6051 0.4790 +57459TIP3 H283985 0.645 7.825 13.062 2.4050 -1.5424 -0.8615 +57460TIP3 OH283986 4.429 6.391 21.503 -0.5065 -0.0720 -0.2564 +57460TIP3 H183987 4.412 6.482 21.529 2.3404 -0.1021 2.2802 +57460TIP3 H283988 4.483 6.398 21.424 0.1477 0.5077 0.2249 +57461TIP3 OH283989 6.111 8.241 8.459 0.4030 -0.2448 -0.2768 +57461TIP3 H183990 6.155 8.183 8.522 1.3929 1.4371 0.6553 +57461TIP3 H283991 6.173 8.250 8.387 -0.7985 -2.3015 -1.6660 +57462TIP3 OH283992 2.587 6.054 19.704 0.2701 -0.1069 0.3432 +57462TIP3 H183993 2.549 6.045 19.616 2.1968 0.4548 -0.6057 +57462TIP3 H283994 2.620 6.143 19.707 0.9623 -0.3791 1.3358 +57463TIP3 OH283995 4.499 5.109 11.269 0.2994 -0.1111 -0.1246 +57463TIP3 H183996 4.422 5.089 11.215 1.3240 1.3611 -2.2304 +57463TIP3 H283997 4.493 5.203 11.285 1.6729 0.0239 -0.3352 +57464TIP3 OH283998 6.130 3.445 13.653 0.5110 -0.1143 0.1216 +57464TIP3 H183999 6.094 3.396 13.727 0.4390 0.5490 0.5293 +57464TIP3 H284000 6.061 3.444 13.588 1.2175 -2.2712 -0.6946 +57465TIP3 OH284001 1.786 3.366 13.173 0.4906 -0.6068 -0.2750 +57465TIP3 H184002 1.791 3.318 13.091 2.0348 -0.1752 -0.4609 +57465TIP3 H284003 1.769 3.299 13.240 2.0398 -1.3660 -0.5961 +57466TIP3 OH284004 1.847 10.266 22.284 0.6027 0.1118 0.2791 +57466TIP3 H184005 1.880 10.213 22.356 0.8296 -0.7179 -0.4173 +57466TIP3 H284006 1.841 10.355 22.320 2.0215 -0.0222 0.9064 +57467TIP3 OH284007 0.568 0.270 8.341 -0.0073 0.7051 0.1196 +57467TIP3 H184008 0.560 0.344 8.401 -3.6674 0.9316 -0.3653 +57467TIP3 H284009 0.522 0.198 8.385 0.0277 -0.0803 -1.0686 +57468TIP3 OH284010 9.508 6.090 9.173 0.0165 0.0394 -0.6595 +57468TIP3 H184011 9.422 6.125 9.152 0.6473 1.1828 -1.4848 +57468TIP3 H284012 9.558 6.167 9.202 1.1278 -0.3562 -1.4611 +57469TIP3 OH284013 9.210 5.443 14.970 -0.0212 -0.1117 0.1323 +57469TIP3 H184014 9.286 5.401 14.929 -0.0550 0.1040 -0.1562 +57469TIP3 H284015 9.240 5.531 14.991 -0.2046 -0.0107 -0.0230 +57470TIP3 OH284016 9.904 8.317 9.409 -0.0352 -0.8583 0.1705 +57470TIP3 H184017 9.934 8.408 9.418 -0.2634 -0.8248 0.6312 +57470TIP3 H284018 9.866 8.313 9.321 0.6419 -0.7061 -0.1337 +57471TIP3 OH284019 11.397 10.479 12.292 0.1187 0.3072 -0.0184 +57471TIP3 H184020 11.412 10.508 12.202 0.4194 1.9609 0.5429 +57471TIP3 H284021 11.475 10.429 12.315 1.2800 2.1776 0.2232 +57472TIP3 OH284022 0.282 11.183 9.500 -0.2498 -0.0525 -0.0363 +57472TIP3 H184023 0.307 11.272 9.473 1.1828 -1.1242 -2.6255 +57472TIP3 H284024 0.356 11.152 9.552 -0.2911 -0.0752 0.0084 +57473TIP3 OH284025 0.763 8.483 14.378 -0.3171 0.1251 0.0931 +57473TIP3 H184026 0.795 8.455 14.293 -0.7705 -0.4158 0.0912 +57473TIP3 H284027 0.669 8.493 14.366 -0.5791 -1.2009 0.8426 +57474TIP3 OH284028 6.250 6.892 14.484 0.3613 0.3873 -0.0612 +57474TIP3 H184029 6.167 6.887 14.531 -0.1839 1.3923 -0.8619 +57474TIP3 H284030 6.224 6.910 14.393 1.3094 -2.8631 -1.0909 +57475TIP3 OH284031 5.378 8.765 15.981 -0.4021 0.1355 -0.7650 +57475TIP3 H184032 5.390 8.698 16.048 1.9827 -1.2021 -2.4020 +57475TIP3 H284033 5.326 8.723 15.913 -1.6266 1.0480 -0.4452 +57476TIP3 OH284034 7.409 6.997 13.389 0.4254 0.3223 -0.0880 +57476TIP3 H184035 7.495 7.019 13.426 1.5325 -0.0316 -2.2783 +57476TIP3 H284036 7.409 7.038 13.302 -1.1291 -0.7186 -0.6277 +57477TIP3 OH284037 4.745 9.396 8.337 0.5268 -0.1582 -0.0106 +57477TIP3 H184038 4.785 9.314 8.307 2.0859 0.3320 0.6079 +57477TIP3 H284039 4.820 9.453 8.356 -0.4410 0.5027 2.1016 +57478TIP3 OH284040 5.240 5.056 11.966 -0.1576 0.2069 -0.1585 +57478TIP3 H184041 5.218 5.103 12.046 0.6125 -1.6205 1.1835 +57478TIP3 H284042 5.267 4.969 11.995 1.3466 -0.1244 -2.3027 +57479TIP3 OH284043 4.599 8.744 16.595 0.0497 -0.4553 -0.6016 +57479TIP3 H184044 4.691 8.749 16.569 0.0552 -1.6642 -0.8667 +57479TIP3 H284045 4.583 8.650 16.608 -0.8361 -0.1631 0.5631 +57480TIP3 OH284046 0.682 6.862 8.544 -0.2641 0.7901 -0.3552 +57480TIP3 H184047 0.612 6.891 8.602 -1.4457 1.3631 -1.9958 +57480TIP3 H284048 0.651 6.779 8.508 0.9489 -0.1288 0.6249 +57481TIP3 OH284049 8.566 4.304 12.831 0.0241 0.1088 -0.7236 +57481TIP3 H184050 8.648 4.349 12.853 0.6690 -1.6422 0.7519 +57481TIP3 H284051 8.498 4.369 12.844 0.9082 0.6992 1.3458 +57482TIP3 OH284052 9.185 8.652 11.104 -0.0796 -0.8789 -0.1975 +57482TIP3 H184053 9.126 8.692 11.040 -0.0540 -0.1290 0.2354 +57482TIP3 H284054 9.177 8.707 11.182 1.3163 -0.6796 -0.1771 +57483TIP3 OH284055 4.402 2.534 14.911 -0.1140 0.0141 -0.0544 +57483TIP3 H184056 4.402 2.438 14.910 2.3006 -0.0737 1.0187 +57483TIP3 H284057 4.426 2.559 14.822 -1.8711 -0.2825 -0.6572 +57484TIP3 OH284058 11.380 1.252 8.592 -0.0969 -0.5784 -0.2217 +57484TIP3 H184059 11.460 1.200 8.592 0.8662 0.8450 1.3469 +57484TIP3 H284060 11.361 1.268 8.684 -0.3640 1.8197 -0.6432 +57485TIP3 OH284061 6.663 4.925 10.344 -0.2119 -0.1418 -0.2219 +57485TIP3 H184062 6.744 4.918 10.395 0.3454 -0.6136 -1.1485 +57485TIP3 H284063 6.598 4.879 10.397 0.7624 -2.2248 -0.7261 +57486TIP3 OH284064 9.024 11.677 11.699 0.0842 -1.0035 0.2754 +57486TIP3 H184065 9.085 11.705 11.767 -0.0640 -0.1477 0.0781 +57486TIP3 H284066 8.941 11.718 11.724 -0.1656 -1.3414 0.0083 +57487TIP3 OH284067 3.016 8.268 11.535 -0.2928 -0.2093 -0.1419 +57487TIP3 H184068 2.991 8.335 11.471 -2.3523 -1.6514 -0.9598 +57487TIP3 H284069 3.055 8.198 11.482 -0.0712 -0.5354 0.4461 +57488TIP3 OH284070 0.786 8.017 15.110 0.2251 -0.1276 0.2773 +57488TIP3 H184071 0.835 7.985 15.185 0.8440 -0.2013 -0.1525 +57488TIP3 H284072 0.806 7.955 15.040 1.2617 1.0595 -0.5089 +57489TIP3 OH284073 0.348 0.389 10.455 0.1564 0.0067 -0.2826 +57489TIP3 H184074 0.379 0.477 10.433 0.7595 -0.7697 -2.8687 +57489TIP3 H284075 0.253 0.395 10.444 0.1213 0.4773 0.2055 +57490TIP3 OH284076 6.267 0.369 10.798 -0.1600 -0.1713 -0.0632 +57490TIP3 H184077 6.332 0.420 10.749 0.4040 -0.5326 0.2896 +57490TIP3 H284078 6.317 0.294 10.832 -0.1676 0.8634 2.3875 +57491TIP3 OH284079 3.009 0.470 11.132 0.2556 0.7861 1.0492 +57491TIP3 H184080 2.997 0.510 11.046 0.0607 0.8952 1.1257 +57491TIP3 H284081 2.958 0.389 11.129 0.1671 0.8399 1.0960 +57492TIP3 OH284082 1.360 7.113 11.460 -0.1513 0.3768 -0.1987 +57492TIP3 H184083 1.435 7.083 11.512 0.3565 1.8109 -0.0800 +57492TIP3 H284084 1.392 7.109 11.369 0.1528 1.1766 -0.1337 +57493TIP3 OH284085 4.596 9.481 13.217 -0.2996 -0.5081 0.2669 +57493TIP3 H184086 4.527 9.485 13.284 0.8156 -1.0851 1.5057 +57493TIP3 H284087 4.662 9.544 13.248 -0.5647 0.6033 -1.2998 +57494TIP3 OH284088 1.492 10.106 10.652 -0.3953 -0.2470 -0.4612 +57494TIP3 H184089 1.549 10.121 10.727 -2.0661 0.1931 0.7741 +57494TIP3 H284090 1.430 10.040 10.682 -0.2093 -1.1592 -1.9801 +57495TIP3 OH284091 4.231 7.093 11.664 0.2781 0.3128 -0.3086 +57495TIP3 H184092 4.167 7.028 11.635 0.3226 0.2132 -0.1790 +57495TIP3 H284093 4.248 7.146 11.585 0.7793 -0.2774 -0.6044 +57496TIP3 OH284094 0.123 3.126 14.759 0.2578 0.2733 -0.1883 +57496TIP3 H184095 0.198 3.079 14.795 1.4967 0.9758 -1.6952 +57496TIP3 H284096 0.125 3.105 14.665 -2.5653 -1.1610 -0.0353 +57497TIP3 OH284097 2.577 4.868 9.992 -0.3855 0.7972 0.0719 +57497TIP3 H184098 2.502 4.926 9.980 -1.1175 -0.0988 0.2687 +57497TIP3 H284099 2.548 4.803 10.055 0.7235 0.7131 0.5187 +57498TIP3 OH284100 7.842 2.161 11.803 -0.4350 0.2523 -0.2735 +57498TIP3 H184101 7.870 2.176 11.893 1.8633 -0.5544 -0.7879 +57498TIP3 H284102 7.767 2.101 11.811 0.4358 -0.7151 1.0673 +57499TIP3 OH284103 1.011 4.024 3.918 0.4290 0.3907 -0.0081 +57499TIP3 H184104 1.087 4.050 3.969 1.2928 -0.9032 -0.5765 +57499TIP3 H284105 0.942 4.084 3.946 1.4123 1.0355 1.1582 +57500TIP3 OH284106 10.058 8.838 13.407 -0.0728 -0.0489 -0.1835 +57500TIP3 H184107 10.149 8.865 13.396 -0.4897 0.7081 -2.3573 +57500TIP3 H284108 10.062 8.756 13.456 1.9678 -1.1033 -1.9477 +57501TIP3 OH284109 3.020 1.500 9.118 0.0635 0.5481 -0.3803 +57501TIP3 H184110 3.066 1.581 9.142 -0.1009 0.8491 -1.0440 +57501TIP3 H284111 2.927 1.525 9.119 0.1078 1.0244 -2.8283 +57502TIP3 OH284112 6.092 11.177 8.264 -0.0956 -0.1062 0.0994 +57502TIP3 H184113 6.114 11.108 8.326 0.4665 -0.2583 -0.2639 +57502TIP3 H284114 6.124 11.257 8.305 -1.2750 0.0295 0.7905 +57503TIP3 OH284115 7.314 8.806 12.846 0.6225 -0.1286 0.3019 +57503TIP3 H184116 7.366 8.842 12.774 0.7815 0.1813 0.5676 +57503TIP3 H284117 7.295 8.716 12.819 0.6792 -0.0168 -0.1264 +57504TIP3 OH284118 9.055 10.811 11.623 -0.2753 -0.1902 -0.9401 +57504TIP3 H184119 9.100 10.873 11.565 2.8127 1.4156 2.7230 +57504TIP3 H284120 9.102 10.729 11.611 -0.4835 -0.2314 -1.5377 +57505TIP3 OH284121 5.238 6.946 13.795 0.1436 0.1333 0.1389 +57505TIP3 H184122 5.308 6.984 13.743 0.0786 0.9018 0.5835 +57505TIP3 H284123 5.282 6.907 13.870 0.1841 -0.3730 -0.1486 +57506TIP3 OH284124 9.148 9.583 8.513 0.3611 -0.1173 -0.6920 +57506TIP3 H184125 9.149 9.559 8.420 1.6223 -0.3274 -0.6408 +57506TIP3 H284126 9.116 9.673 8.514 0.9452 0.1147 -1.3985 +57507TIP3 OH284127 9.146 5.111 13.462 -0.5159 -0.0516 0.3509 +57507TIP3 H184128 9.062 5.153 13.445 -0.6292 -0.2974 0.2899 +57507TIP3 H284129 9.153 5.043 13.394 -0.7133 -0.6668 0.9365 +57508TIP3 OH284130 3.601 3.776 1.504 0.5191 0.5062 -0.1791 +57508TIP3 H184131 3.580 3.794 1.412 -1.0610 0.3726 0.1210 +57508TIP3 H284132 3.647 3.855 1.533 0.9658 0.5851 -1.0531 +57509TIP3 OH284133 11.474 9.275 9.256 -0.4536 -0.0289 0.2732 +57509TIP3 H184134 11.458 9.182 9.243 -0.2407 0.0095 -0.2526 +57509TIP3 H284135 11.517 9.305 9.176 -0.1213 0.4284 0.6106 +57510TIP3 OH284136 7.392 10.116 13.498 -0.1361 -0.0296 -0.0350 +57510TIP3 H184137 7.460 10.149 13.557 0.8576 0.4149 -1.3731 +57510TIP3 H284138 7.328 10.187 13.493 -0.5457 -0.3120 0.9594 +57511TIP3 OH284139 1.973 6.690 10.852 -0.1584 0.2624 -0.5563 +57511TIP3 H184140 1.990 6.785 10.855 -0.8899 0.4083 -0.9657 +57511TIP3 H284141 1.879 6.683 10.835 0.0133 -0.5424 -1.2138 +57512TIP3 OH284142 7.883 4.498 19.659 -0.0478 0.8735 0.2912 +57512TIP3 H184143 7.811 4.465 19.605 1.2139 1.6194 -1.9342 +57512TIP3 H284144 7.908 4.580 19.618 0.8231 1.6060 2.1955 +57513TIP3 OH284145 6.469 8.230 11.109 0.0562 -0.3458 -0.0496 +57513TIP3 H184146 6.446 8.197 11.022 0.7005 -1.1080 0.0510 +57513TIP3 H284147 6.512 8.313 11.093 -0.4513 -0.1486 -0.4084 +57514TIP3 OH284148 3.930 7.311 19.832 0.6678 0.0468 0.0330 +57514TIP3 H184149 3.998 7.244 19.828 -1.5904 -2.4631 0.2873 +57514TIP3 H284150 3.893 7.302 19.919 0.4175 1.8280 0.1448 +57515TIP3 OH284151 11.548 7.438 13.190 -0.5832 -0.2051 -0.6199 +57515TIP3 H184152 11.505 7.496 13.128 1.3221 0.1063 -1.6951 +57515TIP3 H284153 11.492 7.360 13.192 -1.5768 0.4619 -1.3967 +57516TIP3 OH284154 2.598 6.279 12.195 0.2516 0.2594 0.4912 +57516TIP3 H184155 2.545 6.226 12.134 1.7453 -2.3765 1.3332 +57516TIP3 H284156 2.535 6.338 12.236 -1.4240 -0.4297 -0.9448 +57517TIP3 OH284157 6.423 6.495 11.315 0.0334 -0.1553 0.8887 +57517TIP3 H184158 6.478 6.525 11.387 1.6968 -0.5589 -0.1793 +57517TIP3 H284159 6.480 6.440 11.262 -0.3847 2.1153 -2.1500 +57518TIP3 OH284160 1.129 11.039 12.899 0.2164 -0.6674 0.2524 +57518TIP3 H184161 1.055 11.002 12.947 -0.5231 -0.8269 -0.9589 +57518TIP3 H284162 1.108 11.024 12.807 0.0904 2.2708 -0.3179 +57519TIP3 OH284163 3.306 5.725 9.191 0.3339 0.3962 -0.6112 +57519TIP3 H184164 3.314 5.748 9.098 -1.8396 0.3359 -0.8726 +57519TIP3 H284165 3.212 5.712 9.204 0.4287 1.6444 1.9018 +57520TIP3 OH284166 3.327 0.683 9.721 -0.2737 0.1777 -0.2395 +57520TIP3 H184167 3.278 0.652 9.645 0.8976 -2.0759 -0.1780 +57520TIP3 H284168 3.416 0.648 9.708 0.3202 0.9204 1.4743 +57521TIP3 OH284169 5.947 6.325 1.805 -0.0049 -0.4328 0.5629 +57521TIP3 H184170 5.857 6.321 1.774 0.6025 1.3764 -1.7557 +57521TIP3 H284171 5.940 6.319 1.900 -2.8242 2.0742 0.6763 +57522TIP3 OH284172 2.924 3.995 11.887 -0.2558 -0.2884 0.3915 +57522TIP3 H184173 2.992 3.948 11.935 0.4974 0.1783 -0.1872 +57522TIP3 H284174 2.954 3.993 11.796 -0.9669 0.0184 0.1469 +57523TIP3 OH284175 5.140 9.749 11.548 -0.5046 0.4985 -0.1730 +57523TIP3 H184176 5.070 9.725 11.609 -0.4114 0.1576 -0.1986 +57523TIP3 H284177 5.172 9.833 11.580 0.6881 -0.4408 1.2768 +57524TIP3 OH284178 11.349 2.409 11.394 0.1406 0.0733 -0.5767 +57524TIP3 H184179 11.270 2.446 11.435 0.8405 0.3137 0.5977 +57524TIP3 H284180 11.318 2.373 11.310 -1.3500 -0.4375 0.1506 +57525TIP3 OH284181 0.806 0.730 14.727 0.4471 0.5033 0.2105 +57525TIP3 H184182 0.729 0.695 14.683 1.2160 -1.8831 0.5993 +57525TIP3 H284183 0.776 0.750 14.816 0.1964 -0.0903 0.2609 +57526TIP3 OH284184 8.728 8.550 12.421 -0.3424 0.2815 -0.5732 +57526TIP3 H184185 8.678 8.583 12.495 0.2757 1.1405 -0.5232 +57526TIP3 H284186 8.813 8.527 12.457 -0.7817 -1.4758 -0.5969 +57527TIP3 OH284187 4.050 9.137 9.808 -0.3060 0.3468 0.1597 +57527TIP3 H184188 4.071 9.176 9.893 -0.3997 -0.9934 0.8158 +57527TIP3 H284189 3.957 9.115 9.814 -0.1637 -0.3250 -0.0528 +57528TIP3 OH284190 1.155 2.919 3.322 0.2936 -0.1996 -0.3712 +57528TIP3 H184191 1.177 2.963 3.241 -0.7040 1.6407 0.2872 +57528TIP3 H284192 1.063 2.942 3.338 0.0897 -1.5358 0.6562 +57529TIP3 OH284193 11.591 10.728 19.584 -0.3489 0.3724 0.1046 +57529TIP3 H184194 11.658 10.796 19.593 0.1104 -0.0647 0.0543 +57529TIP3 H284195 11.527 10.765 19.524 1.3911 -0.3369 -2.3495 +57530TIP3 OH284196 9.921 2.433 12.877 -0.1743 0.1234 -0.1779 +57530TIP3 H184197 9.857 2.362 12.887 2.2771 -2.8417 -3.2153 +57530TIP3 H284198 9.869 2.507 12.845 -2.5187 -0.9989 0.7658 +57531TIP3 OH284199 1.765 5.678 15.058 -0.6040 -1.1271 0.3066 +57531TIP3 H184200 1.696 5.611 15.063 -0.7211 -1.1698 -1.3466 +57531TIP3 H284201 1.830 5.640 14.999 -0.7991 0.3041 -0.8852 +57532TIP3 OH284202 6.327 1.949 15.009 -0.3090 0.5526 -0.6149 +57532TIP3 H184203 6.277 2.022 15.046 -0.8356 -0.6332 1.1534 +57532TIP3 H284204 6.409 1.989 14.981 -0.0317 1.6628 1.5148 +57533TIP3 OH284205 5.084 0.053 7.552 -0.4197 -0.3291 -0.0308 +57533TIP3 H184206 5.144 0.100 7.494 1.3612 -0.4197 1.6412 +57533TIP3 H284207 5.009 0.111 7.561 -0.6964 -0.2462 -2.2353 +57534TIP3 OH284208 10.897 4.023 10.957 -0.4639 0.2241 0.4436 +57534TIP3 H184209 10.923 4.057 11.043 -2.2759 0.3758 0.9822 +57534TIP3 H284210 10.925 3.931 10.959 0.5637 0.5286 0.7097 +57535TIP3 OH284211 0.387 10.979 14.825 -0.4855 0.0702 0.0840 +57535TIP3 H184212 0.439 10.918 14.771 -0.6100 0.2729 -0.2708 +57535TIP3 H284213 0.297 10.963 14.798 -0.3526 2.1426 -1.8703 +57536TIP3 OH284214 11.117 4.265 0.117 -0.2432 0.5381 -0.0396 +57536TIP3 H184215 11.066 4.205 0.171 -0.8184 3.5260 3.1082 +57536TIP3 H284216 11.072 4.266 0.033 -1.0993 -2.1561 0.2861 +57537TIP3 OH284217 8.734 3.153 14.789 0.1265 -0.1870 0.1774 +57537TIP3 H184218 8.796 3.097 14.836 -1.0614 -2.9125 -1.3081 +57537TIP3 H284219 8.786 3.195 14.721 0.6800 -1.1191 0.0092 +57538TIP3 OH284220 2.923 10.635 0.947 -0.6486 -0.0879 0.4703 +57538TIP3 H184221 2.929 10.696 0.873 -3.1207 -2.3641 -1.8115 +57538TIP3 H284222 2.870 10.682 1.012 -3.2372 0.0747 -1.5845 +57539TIP3 OH284223 8.381 1.760 12.048 0.2533 -0.0282 -0.0370 +57539TIP3 H184224 8.403 1.852 12.041 0.0061 -0.1070 -2.9016 +57539TIP3 H284225 8.286 1.758 12.058 0.0490 0.0431 -1.7084 +57540TIP3 OH284226 8.684 5.218 15.419 -0.2021 -0.8178 -0.5903 +57540TIP3 H184227 8.670 5.140 15.473 -0.1491 0.1117 0.8406 +57540TIP3 H284228 8.768 5.252 15.450 -0.0787 -0.3665 -1.4196 +57541TIP3 OH284229 10.921 11.230 13.117 0.5226 0.4166 0.2118 +57541TIP3 H184230 10.850 11.170 13.092 -0.9168 1.9267 0.5043 +57541TIP3 H284231 10.992 11.209 13.057 0.4521 -2.2562 0.9553 +57542TIP3 OH284232 6.841 5.687 15.881 0.0908 -0.2208 -0.1830 +57542TIP3 H184233 6.756 5.721 15.910 -0.4548 -0.6728 -1.1606 +57542TIP3 H284234 6.899 5.699 15.956 -0.5038 1.2734 0.0853 +57543TIP3 OH284235 1.974 1.005 9.583 -0.3127 -0.5127 -0.5275 +57543TIP3 H184236 1.983 1.099 9.598 -0.2383 -0.6655 0.4296 +57543TIP3 H284237 1.939 0.998 9.494 1.8610 0.3403 -1.5115 +57544TIP3 OH284238 7.413 2.280 1.035 0.0743 -0.5165 0.0348 +57544TIP3 H184239 7.429 2.188 1.056 1.0550 -0.2907 0.3261 +57544TIP3 H284240 7.350 2.309 1.101 0.3181 -0.7892 0.3912 +57545TIP3 OH284241 5.246 5.266 13.748 0.2269 -0.1524 0.0569 +57545TIP3 H184242 5.286 5.326 13.686 -0.1227 2.1180 1.8872 +57545TIP3 H284243 5.193 5.207 13.693 1.3715 0.5326 -1.8914 +57546TIP3 OH284244 5.186 3.567 8.802 -0.0926 0.4441 -0.2983 +57546TIP3 H184245 5.178 3.658 8.773 -3.1122 0.5098 0.3970 +57546TIP3 H284246 5.185 3.571 8.897 0.7146 -0.2791 -0.2482 +57547TIP3 OH284247 0.457 0.706 15.062 0.0606 0.0024 0.4859 +57547TIP3 H184248 0.468 0.689 14.969 -0.3640 1.0445 0.2275 +57547TIP3 H284249 0.546 0.701 15.098 0.0626 -1.7738 0.2918 +57548TIP3 OH284250 2.198 0.629 9.098 -0.0133 0.7787 0.6710 +57548TIP3 H184251 2.291 0.607 9.103 0.2561 1.6311 -0.3826 +57548TIP3 H284252 2.155 0.545 9.083 0.7496 0.5711 -0.4919 +57549TIP3 OH284253 3.388 1.016 12.339 -0.0987 0.2069 0.4690 +57549TIP3 H184254 3.377 0.962 12.417 -1.3601 -1.8301 -1.0098 +57549TIP3 H284255 3.384 0.954 12.266 -0.3934 2.1863 -1.2991 +57550TIP3 OH284256 3.604 4.292 11.966 -0.0561 0.3269 -0.7796 +57550TIP3 H184257 3.685 4.308 11.917 -0.4030 -0.3719 -1.6132 +57550TIP3 H284258 3.569 4.379 11.984 1.8452 0.7375 1.3102 +57551TIP3 OH284259 10.260 3.372 7.434 -0.2055 -0.0250 0.3488 +57551TIP3 H184260 10.200 3.383 7.508 1.5513 1.4898 1.6551 +57551TIP3 H284261 10.222 3.425 7.364 0.7396 3.0318 1.9627 +57552TIP3 OH284262 0.755 2.143 21.151 -0.2965 0.1509 -0.3861 +57552TIP3 H184263 0.813 2.067 21.153 -0.9401 -0.3701 -1.0374 +57552TIP3 H284264 0.784 2.197 21.225 -0.0988 -0.9216 0.3483 +57553TIP3 OH284265 5.072 9.626 12.702 0.5073 0.6403 -0.0903 +57553TIP3 H184266 5.116 9.630 12.617 -0.2810 -0.3734 -0.5715 +57553TIP3 H284267 4.992 9.577 12.685 0.6249 -0.1147 1.3600 +57554TIP3 OH284268 8.340 0.152 10.933 0.4319 0.0531 0.2010 +57554TIP3 H184269 8.383 0.221 10.984 1.2412 0.6644 -1.2600 +57554TIP3 H284270 8.364 0.170 10.842 0.8704 -2.3017 -0.2131 +57555TIP3 OH284271 0.651 1.704 14.574 -0.1082 -0.5478 -0.1506 +57555TIP3 H184272 0.606 1.672 14.496 -1.2551 1.8860 -0.6005 +57555TIP3 H284273 0.587 1.762 14.616 1.5144 0.5176 0.9603 +57556TIP3 OH284274 9.484 11.060 3.077 0.0955 0.5327 -0.7531 +57556TIP3 H184275 9.504 11.005 3.001 1.2814 -0.6739 0.3600 +57556TIP3 H284276 9.558 11.045 3.137 -1.8093 -0.2821 1.5533 +57557TIP3 OH284277 9.368 11.230 9.494 0.0615 -0.1764 -0.2749 +57557TIP3 H184278 9.298 11.225 9.429 0.2471 1.9977 -0.7410 +57557TIP3 H284279 9.358 11.152 9.547 -1.4525 -0.9226 -1.5854 +57558TIP3 OH284280 1.710 2.863 10.226 -0.4423 0.4603 -0.6359 +57558TIP3 H184281 1.748 2.946 10.255 -0.5768 -0.3635 2.1906 +57558TIP3 H284282 1.616 2.881 10.216 -0.2076 1.0704 -1.8965 +57559TIP3 OH284283 9.082 6.741 10.677 -0.0634 0.1192 0.4367 +57559TIP3 H184284 9.053 6.768 10.764 -1.0461 1.2092 -0.1986 +57559TIP3 H284285 9.009 6.690 10.642 0.0225 0.2959 -0.0184 +57560TIP3 OH284286 9.284 10.726 0.876 0.0551 -0.3729 -0.0302 +57560TIP3 H184287 9.351 10.788 0.903 -0.0457 -0.4180 0.3332 +57560TIP3 H284288 9.230 10.713 0.954 -1.4427 1.0225 -0.7786 +57561TIP3 OH284289 0.995 8.792 14.469 0.5238 0.2538 -0.3100 +57561TIP3 H184290 0.953 8.851 14.406 -0.5278 1.4111 1.4051 +57561TIP3 H284291 1.060 8.847 14.513 -0.0354 -0.0243 0.8874 +57562TIP3 OH284292 6.858 10.256 12.780 -0.2843 -0.2459 -0.0692 +57562TIP3 H184293 6.883 10.164 12.776 -0.5015 -0.3337 0.5877 +57562TIP3 H284294 6.923 10.301 12.725 0.6428 -0.6118 0.7003 +57563TIP3 OH284295 6.338 9.194 10.188 0.1280 0.3234 0.0567 +57563TIP3 H184296 6.264 9.253 10.203 -0.8137 -0.6321 -0.7316 +57563TIP3 H284297 6.350 9.150 10.272 1.3267 2.1026 0.8995 +57564TIP3 OH284298 5.740 7.885 14.461 0.7365 0.2518 -0.0173 +57564TIP3 H184299 5.753 7.877 14.555 2.2036 0.6041 -0.1776 +57564TIP3 H284300 5.759 7.798 14.426 -1.9228 -0.5182 0.1773 +57565TIP3 OH284301 8.952 0.199 0.158 0.0451 -0.8106 -0.1472 +57565TIP3 H184302 8.968 0.105 0.156 -0.3421 -0.8764 -0.0981 +57565TIP3 H284303 8.875 0.212 0.102 -0.7139 -0.6816 0.9024 +57566TIP3 OH284304 0.591 6.490 9.117 -0.2973 -0.2211 -0.4345 +57566TIP3 H184305 0.644 6.489 9.197 -1.1104 -0.9123 0.0994 +57566TIP3 H284306 0.535 6.413 9.123 -1.7274 0.7480 -0.7460 +57567TIP3 OH284307 6.324 8.311 11.707 0.1784 -0.3847 -0.0257 +57567TIP3 H184308 6.287 8.230 11.741 -1.4849 0.0655 -0.6874 +57567TIP3 H284309 6.253 8.374 11.710 1.0660 0.7034 -0.7563 +57568TIP3 OH284310 9.309 9.021 10.720 0.3555 0.0038 0.3126 +57568TIP3 H184311 9.298 8.932 10.689 -1.3312 0.3557 -0.1720 +57568TIP3 H284312 9.227 9.042 10.764 -0.1815 2.0527 -1.5048 +57569TIP3 OH284313 0.320 11.297 12.794 0.1667 -0.0903 0.2105 +57569TIP3 H184314 0.339 11.346 12.874 -0.2858 0.7336 -0.1743 +57569TIP3 H284315 0.263 11.226 12.823 1.1995 -0.6861 0.8484 +57570TIP3 OH284316 2.251 10.016 22.858 -0.6447 0.1208 0.2935 +57570TIP3 H184317 2.249 9.992 22.950 -1.9271 -0.2767 0.1684 +57570TIP3 H284318 2.196 10.094 22.852 0.2563 0.7595 0.0158 +57571TIP3 OH284319 4.589 8.776 15.926 -0.3004 -0.1457 0.0931 +57571TIP3 H184320 4.647 8.769 16.002 1.6100 0.0491 -1.2489 +57571TIP3 H284321 4.638 8.832 15.865 -0.8511 -1.8622 -2.0296 +57572TIP3 OH284322 3.267 3.762 23.424 0.5253 -0.4318 -0.1988 +57572TIP3 H184323 3.238 3.852 23.442 -0.4502 -0.8536 0.3876 +57572TIP3 H284324 3.236 3.745 23.335 1.0215 -0.0703 -0.4465 +57573TIP3 OH284325 3.976 4.921 14.487 0.1385 0.4180 -0.7008 +57573TIP3 H184326 3.934 5.007 14.482 -0.4858 0.3409 1.8879 +57573TIP3 H284327 4.031 4.926 14.566 -1.4641 -2.1706 0.6835 +57574TIP3 OH284328 5.519 4.705 10.598 -0.4345 0.0363 -0.2388 +57574TIP3 H184329 5.608 4.727 10.628 -0.1063 1.7999 -2.2770 +57574TIP3 H284330 5.462 4.731 10.670 0.7086 -2.2781 1.6362 +57575TIP3 OH284331 3.068 7.719 10.266 -0.0601 -0.3402 -0.5006 +57575TIP3 H184332 2.973 7.727 10.270 0.0089 0.2065 0.5565 +57575TIP3 H284333 3.095 7.778 10.195 -0.5258 -0.7941 -1.0647 +57576TIP3 OH284334 2.960 7.733 1.931 0.0213 -0.2356 0.3374 +57576TIP3 H184335 2.931 7.658 1.983 0.7745 -1.2370 -0.6256 +57576TIP3 H284336 3.055 7.722 1.925 0.0692 0.4514 -0.3397 +57577TIP3 OH284337 8.681 10.282 1.723 0.0170 -0.1027 0.7005 +57577TIP3 H184338 8.728 10.365 1.733 1.1508 -0.6868 0.3810 +57577TIP3 H284339 8.609 10.303 1.663 0.9139 0.4336 -0.2418 +57578TIP3 OH284340 5.916 6.046 7.130 0.0970 0.0525 -0.1051 +57578TIP3 H184341 5.901 6.047 7.224 -1.1447 1.0044 -0.2875 +57578TIP3 H284342 6.002 6.004 7.120 0.7291 0.8593 1.5135 +57579TIP3 OH284343 3.329 1.771 8.791 0.2438 -0.2011 0.1154 +57579TIP3 H184344 3.340 1.725 8.874 1.1757 1.1111 0.7627 +57579TIP3 H284345 3.235 1.787 8.784 0.1158 -0.6677 0.7184 +57580TIP3 OH284346 5.253 8.266 21.917 0.5398 0.2326 -0.0828 +57580TIP3 H184347 5.314 8.203 21.879 0.2407 -1.6385 2.2716 +57580TIP3 H284348 5.306 8.315 21.981 -0.0074 -0.2290 0.7466 +57581TIP3 OH284349 2.796 2.301 12.795 -0.0473 -0.0914 0.1420 +57581TIP3 H184350 2.785 2.314 12.700 -0.5331 -0.7589 0.1007 +57581TIP3 H284351 2.885 2.332 12.813 -0.0806 0.3802 -0.4688 +57582TIP3 OH284352 0.447 4.181 13.600 0.3176 -0.2072 -0.5254 +57582TIP3 H184353 0.491 4.200 13.683 -1.2196 -0.9272 0.4910 +57582TIP3 H284354 0.519 4.177 13.536 1.4367 1.3568 0.5457 +57583TIP3 OH284355 9.634 4.439 12.800 0.2374 0.4642 0.1363 +57583TIP3 H184356 9.582 4.461 12.723 -0.6015 -0.2780 0.4665 +57583TIP3 H284357 9.710 4.496 12.795 -1.5118 3.0275 0.6515 +57584TIP3 OH284358 3.216 2.745 14.167 0.6364 0.2460 0.0376 +57584TIP3 H184359 3.229 2.741 14.261 2.0295 1.0629 -0.0931 +57584TIP3 H284360 3.135 2.696 14.151 -0.0975 0.8450 1.7394 +57585TIP3 OH284361 9.710 8.041 20.941 0.1938 -0.1838 -0.4507 +57585TIP3 H184362 9.677 8.122 20.979 0.9827 1.3135 -2.7419 +57585TIP3 H284363 9.636 8.005 20.893 0.0604 -0.4306 -0.0665 +57586TIP3 OH284364 8.894 3.823 8.704 0.5469 0.0230 0.2101 +57586TIP3 H184365 8.865 3.908 8.738 -0.1761 0.2871 -1.0213 +57586TIP3 H284366 8.886 3.763 8.779 0.0914 0.8242 0.8127 +57587TIP3 OH284367 2.728 6.507 10.974 0.3484 -0.7142 -0.1285 +57587TIP3 H184368 2.810 6.480 11.016 0.6908 -0.5393 -0.6713 +57587TIP3 H284369 2.676 6.426 10.969 -0.1303 -0.5419 1.5573 +57588TIP3 OH284370 7.594 0.373 20.865 0.6797 0.4543 0.3835 +57588TIP3 H184371 7.643 0.291 20.860 -0.9066 -0.4719 -0.7454 +57588TIP3 H284372 7.533 0.360 20.938 -1.4412 -0.5352 -1.4251 +57589TIP3 OH284373 9.844 9.962 2.936 -0.0878 0.3020 0.3041 +57589TIP3 H184374 9.900 9.961 2.859 -0.7078 2.1663 -0.2450 +57589TIP3 H284375 9.755 9.953 2.901 -0.2575 -0.9244 1.0060 +57590TIP3 OH284376 6.049 7.746 8.235 0.0631 -0.2345 -0.2851 +57590TIP3 H184377 6.085 7.835 8.240 1.1338 -0.6412 -0.6092 +57590TIP3 H284378 5.954 7.759 8.230 0.2418 0.9064 -0.9676 +57591TIP3 OH284379 0.590 10.596 10.419 0.5401 0.4226 -0.4424 +57591TIP3 H184380 0.590 10.687 10.391 -1.4424 0.2727 -1.1325 +57591TIP3 H284381 0.515 10.589 10.479 1.4899 -0.4697 0.7100 +57592TIP3 OH284382 10.169 0.898 13.332 0.3668 -0.3753 -0.2728 +57592TIP3 H184383 10.166 0.957 13.407 -0.3930 -1.4816 0.5886 +57592TIP3 H284384 10.091 0.919 13.281 0.5224 -0.0928 -0.3959 +57593TIP3 OH284385 6.873 5.864 14.155 -0.1348 0.1181 -0.1520 +57593TIP3 H184386 6.885 5.922 14.231 1.8178 0.4225 -0.6443 +57593TIP3 H284387 6.829 5.918 14.090 -0.9425 0.1484 0.4041 +57594TIP3 OH284388 9.698 8.011 12.423 0.3236 0.2520 0.8327 +57594TIP3 H184389 9.670 7.999 12.332 -0.3118 1.3338 0.8651 +57594TIP3 H284390 9.780 8.061 12.416 0.2271 0.4148 0.8474 +57595TIP3 OH284391 5.419 1.208 20.543 -0.2349 -0.1363 0.6575 +57595TIP3 H184392 5.324 1.197 20.535 -0.2166 -0.1563 0.4593 +57595TIP3 H284393 5.431 1.302 20.554 -0.1021 0.2373 -2.0735 +57596TIP3 OH284394 0.299 0.366 7.723 -0.1477 -0.3493 -0.2384 +57596TIP3 H184395 0.329 0.414 7.646 0.9912 -0.9956 -0.2255 +57596TIP3 H284396 0.218 0.323 7.695 0.8219 -1.4651 -1.4385 +57597TIP3 OH284397 7.126 3.511 21.697 -0.3720 -1.3453 -0.2600 +57597TIP3 H184398 7.053 3.514 21.635 -1.8645 -1.1299 1.4037 +57597TIP3 H284399 7.157 3.602 21.702 -0.2705 -1.3573 -0.6474 +57598TIP3 OH284400 9.248 4.688 8.874 -0.3785 -0.2587 -0.2831 +57598TIP3 H184401 9.331 4.660 8.837 0.5292 -0.0496 1.4789 +57598TIP3 H284402 9.228 4.622 8.940 -1.5368 -0.2084 -0.5630 +57599TIP3 OH284403 10.505 11.198 22.392 0.2036 0.0865 -0.3652 +57599TIP3 H184404 10.473 11.271 22.444 0.2643 0.9780 -1.5493 +57599TIP3 H284405 10.575 11.235 22.338 -0.2938 -0.6496 -1.5535 +57600TIP3 OH284406 0.615 0.238 13.395 -0.1371 -0.3928 0.1073 +57600TIP3 H184407 0.670 0.172 13.436 0.1910 -0.2574 -0.1061 +57600TIP3 H284408 0.591 0.200 13.310 0.4987 -0.0285 -0.2506 +57601TIP3 OH284409 10.146 7.695 13.250 0.0209 0.0884 -0.3642 +57601TIP3 H184410 10.071 7.637 13.267 -0.5119 0.4489 -1.3442 +57601TIP3 H284411 10.183 7.661 13.168 -0.8454 1.6278 -1.4508 +57602TIP3 OH284412 9.930 2.139 11.144 -0.2359 -0.7465 0.1213 +57602TIP3 H184413 10.023 2.133 11.169 -0.4107 0.4282 1.1574 +57602TIP3 H284414 9.885 2.154 11.227 -1.3404 -1.1174 -0.4022 +57603TIP3 OH284415 2.866 1.100 22.749 -0.4583 -0.1490 0.4238 +57603TIP3 H184416 2.873 1.193 22.731 -1.0915 -0.1231 0.2605 +57603TIP3 H284417 2.939 1.080 22.808 -0.0124 0.3347 0.0364 +57604TIP3 OH284418 5.419 2.858 8.310 0.3037 -0.4959 -0.1200 +57604TIP3 H184419 5.335 2.880 8.349 0.5296 -0.0830 0.1346 +57604TIP3 H284420 5.472 2.938 8.317 0.9188 -0.9247 0.2565 +57605TIP3 OH284421 4.952 8.382 23.043 0.2827 -0.4705 0.2345 +57605TIP3 H184422 4.858 8.399 23.043 0.4584 0.6149 -0.4711 +57605TIP3 H284423 4.980 8.398 22.953 1.4942 1.5041 0.8800 +57606TIP3 OH284424 1.008 5.194 10.214 -0.4195 0.0805 -0.0655 +57606TIP3 H184425 0.970 5.129 10.155 -0.0826 -1.1982 1.0575 +57606TIP3 H284426 0.966 5.276 10.190 1.4875 0.2084 -3.7740 +57607TIP3 OH284427 4.806 0.737 0.681 -0.5886 0.2075 -0.0590 +57607TIP3 H184428 4.840 0.680 0.612 -1.9694 0.3288 -0.8770 +57607TIP3 H284429 4.719 0.762 0.651 -0.6600 1.4304 1.0675 +57608TIP3 OH284430 2.960 6.539 14.613 1.0372 -0.2004 0.3320 +57608TIP3 H184431 3.007 6.483 14.552 1.2608 0.6357 -0.2805 +57608TIP3 H284432 2.990 6.628 14.593 -0.9638 0.4066 -0.2482 +57609TIP3 OH284433 11.220 6.766 9.150 0.4570 -0.3087 -0.2908 +57609TIP3 H184434 11.165 6.697 9.187 1.3744 -1.4728 -0.9992 +57609TIP3 H284435 11.303 6.722 9.131 0.6094 0.6455 -2.0614 +57610TIP3 OH284436 0.618 5.351 15.383 -0.0941 0.1632 0.3108 +57610TIP3 H184437 0.699 5.383 15.423 0.9162 -2.5955 0.6698 +57610TIP3 H284438 0.588 5.281 15.441 -2.4749 0.7199 -0.1125 +57611TIP3 OH284439 9.682 8.801 15.936 0.6071 -0.1262 -0.0332 +57611TIP3 H184440 9.618 8.866 15.965 2.4452 1.1000 1.4971 +57611TIP3 H284441 9.637 8.717 15.948 -0.9467 0.7078 0.3148 +57612TIP3 OH284442 8.158 5.593 11.304 0.8625 -0.7153 0.1401 +57612TIP3 H184443 8.244 5.630 11.323 0.4862 0.1996 0.1240 +57612TIP3 H284444 8.153 5.589 11.209 0.8596 -0.6808 0.1380 +57613TIP3 OH284445 4.157 5.580 11.001 0.1474 0.0476 0.0560 +57613TIP3 H184446 4.183 5.641 10.932 1.6218 -0.3202 0.2500 +57613TIP3 H284447 4.159 5.632 11.081 1.2143 -0.1730 0.1936 +57614TIP3 OH284448 7.702 5.038 9.560 0.1963 -0.2144 0.1764 +57614TIP3 H184449 7.688 5.133 9.563 -0.8025 -0.3570 3.3739 +57614TIP3 H284450 7.775 5.023 9.619 0.5989 -1.4591 -0.5993 +57615TIP3 OH284451 7.373 2.024 8.881 -0.1106 -0.1055 0.0825 +57615TIP3 H184452 7.300 2.007 8.941 -0.2323 0.3090 0.0525 +57615TIP3 H284453 7.386 1.941 8.835 -1.1081 0.0562 -0.5138 +57616TIP3 OH284454 7.613 5.809 11.704 0.1782 -0.0855 -0.3382 +57616TIP3 H184455 7.582 5.726 11.740 -0.2822 0.3747 0.3466 +57616TIP3 H284456 7.548 5.873 11.733 0.6140 0.5411 -0.7306 +57617TIP3 OH284457 9.849 8.571 12.404 -0.0728 -0.0671 0.4101 +57617TIP3 H184458 9.866 8.511 12.477 0.8165 -0.8527 -0.4272 +57617TIP3 H284459 9.925 8.629 12.403 -0.0580 -0.0920 0.0772 +57618TIP3 OH284460 1.199 10.417 14.165 0.2324 -0.0500 -0.7104 +57618TIP3 H184461 1.260 10.344 14.159 -0.9674 -1.3065 1.2595 +57618TIP3 H284462 1.113 10.378 14.154 -0.5398 0.7746 1.7591 +57619TIP3 OH284463 10.142 7.067 7.519 0.2508 0.5991 -0.1669 +57619TIP3 H184464 10.206 7.000 7.546 0.5554 0.8556 -0.2454 +57619TIP3 H284465 10.058 7.021 7.519 0.3698 0.3651 0.3651 +57620TIP3 OH284466 3.411 9.996 10.266 0.1302 -0.1089 -0.2216 +57620TIP3 H184467 3.505 9.983 10.283 0.0765 -0.1221 0.0659 +57620TIP3 H284468 3.379 9.910 10.240 0.3374 0.0400 -0.9923 +57621TIP3 OH284469 5.091 0.803 22.768 0.0209 0.1619 -0.0976 +57621TIP3 H184470 5.059 0.758 22.689 -0.3313 1.4079 -0.6901 +57621TIP3 H284471 5.182 0.823 22.747 -0.4894 1.8648 -0.8618 +57622TIP3 OH284472 0.765 6.925 0.640 -0.2296 -0.2451 0.6877 +57622TIP3 H184473 0.681 6.964 0.615 0.2533 0.3183 -0.1185 +57622TIP3 H284474 0.810 6.994 0.689 -0.0326 -0.3591 0.6710 +57623TIP3 OH284475 0.494 11.597 14.913 -0.3671 0.1409 -0.5345 +57623TIP3 H184476 0.409 11.562 14.939 -0.0758 -0.6491 -0.6406 +57623TIP3 H284477 0.542 11.522 14.879 0.3330 0.6065 -0.5925 +57624TIP3 OH284478 11.249 1.803 15.827 -0.1518 -0.3267 0.1986 +57624TIP3 H184479 11.220 1.786 15.917 0.4538 1.2347 0.7417 +57624TIP3 H284480 11.230 1.723 15.779 1.8903 -2.2353 2.3016 +57625TIP3 OH284481 7.110 0.669 11.704 -0.4796 0.2204 0.2180 +57625TIP3 H184482 7.128 0.608 11.776 0.1042 0.3777 0.2121 +57625TIP3 H284483 7.117 0.616 11.625 0.9363 0.4673 0.1523 +57626TIP3 OH284484 4.230 0.276 8.399 0.2055 -0.0670 -0.8836 +57626TIP3 H184485 4.257 0.222 8.325 0.7785 -2.0288 0.6674 +57626TIP3 H284486 4.230 0.217 8.474 -0.5084 1.7903 0.6921 +57627TIP3 OH284487 10.854 1.589 10.778 -0.1685 -0.3263 0.1715 +57627TIP3 H184488 10.838 1.622 10.866 0.0176 -0.0882 0.1178 +57627TIP3 H284489 10.927 1.642 10.745 0.5056 -1.1658 0.2877 +57628TIP3 OH284490 7.731 1.829 9.358 -0.1530 -0.2118 -0.1822 +57628TIP3 H184491 7.639 1.816 9.378 -0.7218 0.5340 -2.0813 +57628TIP3 H284492 7.770 1.742 9.365 -1.3544 -0.8372 -0.9686 +57629TIP3 OH284493 4.709 3.451 10.533 -0.0827 -0.2720 0.2720 +57629TIP3 H184494 4.652 3.526 10.515 -0.1639 -0.3815 0.0701 +57629TIP3 H284495 4.774 3.485 10.595 -0.4199 -0.1705 0.5778 +57630TIP3 OH284496 2.051 5.380 14.396 -0.0387 -0.3851 -0.7837 +57630TIP3 H184497 1.982 5.318 14.418 0.5555 -0.8216 -0.1010 +57630TIP3 H284498 2.124 5.326 14.365 0.7168 -0.1023 0.4337 +57631TIP3 OH284499 3.628 2.082 12.125 0.4387 -0.6819 -0.4207 +57631TIP3 H184500 3.636 2.059 12.217 0.2011 -0.8079 -0.4318 +57631TIP3 H284501 3.554 2.030 12.093 -0.5405 0.5772 -0.2777 +57632TIP3 OH284502 2.927 1.168 0.621 -0.8558 0.0125 -0.4128 +57632TIP3 H184503 2.948 1.180 0.528 1.8805 -1.2400 -0.0438 +57632TIP3 H284504 2.845 1.217 0.633 -0.0388 2.2757 -2.9324 +57633TIP3 OH284505 3.617 6.235 2.637 0.1174 -0.2824 0.0794 +57633TIP3 H184506 3.551 6.299 2.610 -0.1940 -0.1936 1.0170 +57633TIP3 H284507 3.688 6.288 2.673 0.1107 -0.4306 0.3144 +57634TIP3 OH284508 1.910 5.834 9.828 0.2387 0.1482 0.3013 +57634TIP3 H184509 1.861 5.883 9.894 0.7862 0.9702 0.1140 +57634TIP3 H284510 1.998 5.824 9.865 1.2568 2.6247 -1.1873 +57635TIP3 OH284511 3.279 8.772 9.300 -0.5481 0.4093 -0.5509 +57635TIP3 H184512 3.184 8.775 9.316 -0.5453 -2.0706 0.4280 +57635TIP3 H284513 3.293 8.834 9.229 -2.5512 2.4698 0.6827 +57636TIP3 OH284514 1.531 8.003 8.388 0.1074 -0.0940 0.0024 +57636TIP3 H184515 1.503 8.026 8.477 0.3782 0.0417 0.0527 +57636TIP3 H284516 1.501 8.075 8.333 0.9374 0.3753 0.1573 +57637TIP3 OH284517 9.215 1.380 12.670 0.1100 -0.2121 -0.4532 +57637TIP3 H184518 9.210 1.293 12.630 -4.0410 0.4694 -1.8881 +57637TIP3 H284519 9.267 1.432 12.609 -0.2731 -0.8731 -1.3476 +57638TIP3 OH284520 6.513 5.631 1.349 0.1886 -0.3632 -0.4130 +57638TIP3 H184521 6.476 5.602 1.266 -0.4899 -0.1968 -0.1724 +57638TIP3 H284522 6.532 5.550 1.396 0.1919 -0.4484 -0.5580 +57639TIP3 OH284523 10.988 4.181 7.440 -0.1560 -0.2702 0.1624 +57639TIP3 H184524 11.079 4.180 7.413 -0.1395 -1.3291 0.2213 +57639TIP3 H284525 10.976 4.266 7.481 0.6332 0.1292 -0.4151 +57640TIP3 OH284526 8.849 4.886 12.100 0.5200 0.2478 0.0623 +57640TIP3 H184527 8.772 4.879 12.043 -0.2276 1.1077 0.9304 +57640TIP3 H284528 8.865 4.797 12.131 -1.2550 0.3053 1.2884 +57641TIP3 OH284529 1.745 10.487 10.141 0.1972 0.5278 0.4395 +57641TIP3 H184530 1.687 10.481 10.216 -0.5634 -2.1819 -0.2566 +57641TIP3 H284531 1.829 10.451 10.173 0.1761 0.3348 0.2809 +57642TIP3 OH284532 11.080 6.012 13.617 -0.3666 -0.4137 0.3306 +57642TIP3 H184533 11.155 6.063 13.646 -1.2751 1.1487 0.0355 +57642TIP3 H284534 11.011 6.032 13.680 -0.7017 -1.4299 0.3042 +57643TIP3 OH284535 4.345 6.060 12.760 0.2370 0.0606 -0.0644 +57643TIP3 H184536 4.315 5.973 12.734 -0.6984 0.5182 -0.6161 +57643TIP3 H284537 4.361 6.105 12.677 -2.2627 1.3810 0.0474 +57644TIP3 OH284538 0.534 9.739 11.382 -0.8862 -0.1834 0.4157 +57644TIP3 H184539 0.488 9.678 11.323 0.6610 -0.0107 -1.0486 +57644TIP3 H284540 0.576 9.801 11.323 -0.7114 1.0762 1.8139 +57645TIP3 OH284541 6.399 11.168 7.626 -0.4409 0.0721 -0.6568 +57645TIP3 H184542 6.422 11.088 7.579 1.1365 0.8501 -1.3074 +57645TIP3 H284543 6.330 11.208 7.574 1.8013 1.3137 -2.9245 +57646TIP3 OH284544 9.554 5.820 14.920 0.0554 0.5063 0.1738 +57646TIP3 H184545 9.622 5.888 14.925 0.8673 -0.3484 1.1227 +57646TIP3 H284546 9.562 5.785 14.831 1.5256 -0.2429 0.5733 +57647TIP3 OH284547 2.917 0.682 13.810 0.0167 -0.0040 -0.4555 +57647TIP3 H184548 2.842 0.642 13.765 -1.5536 1.2170 0.9453 +57647TIP3 H284549 2.901 0.776 13.803 0.7937 0.2461 0.9217 +57648TIP3 OH284550 0.859 3.758 21.627 -0.3374 0.0457 0.0374 +57648TIP3 H184551 0.917 3.718 21.563 0.2725 -0.0275 0.6266 +57648TIP3 H284552 0.823 3.835 21.583 -0.3480 -0.3061 -0.5745 +57649TIP3 OH284553 11.227 1.523 10.535 0.5773 -0.2815 0.2124 +57649TIP3 H184554 11.295 1.556 10.477 0.3054 1.6831 0.9478 +57649TIP3 H284555 11.151 1.511 10.479 1.2551 -1.7152 -0.4532 +57650TIP3 OH284556 0.289 4.669 12.803 0.1536 0.2365 0.3680 +57650TIP3 H184557 0.291 4.753 12.849 -0.5937 0.6276 -0.2964 +57650TIP3 H284558 0.339 4.610 12.860 0.7077 1.1259 0.8328 +57651TIP3 OH284559 0.621 9.528 14.113 0.2000 0.2761 -0.0309 +57651TIP3 H184560 0.546 9.493 14.065 -1.2693 1.3875 1.3361 +57651TIP3 H284561 0.697 9.490 14.070 -1.0430 0.6836 -2.7660 +57652TIP3 OH284562 6.952 9.410 12.991 0.1295 0.1972 0.7613 +57652TIP3 H184563 6.914 9.340 13.045 0.9283 -1.7249 -1.0341 +57652TIP3 H284564 7.045 9.388 12.985 0.2502 0.9436 -0.5095 +57653TIP3 OH284565 7.129 3.327 10.430 0.5522 0.0833 0.1540 +57653TIP3 H184566 7.188 3.322 10.506 0.9931 -0.7070 -0.2280 +57653TIP3 H284567 7.173 3.277 10.362 -0.6126 -0.6175 -0.1146 +57654TIP3 OH284568 10.278 9.833 12.673 0.1067 0.3911 -0.2201 +57654TIP3 H184569 10.336 9.819 12.748 -0.1041 0.5266 -0.0327 +57654TIP3 H284570 10.310 9.771 12.607 -1.1835 -1.4630 0.8163 +57655TIP3 OH284571 2.449 3.193 9.307 -0.4642 0.1408 -0.1230 +57655TIP3 H184572 2.531 3.143 9.300 0.0093 0.9532 -0.4626 +57655TIP3 H284573 2.388 3.132 9.347 0.3272 -0.4602 0.1971 +57656TIP3 OH284574 8.078 3.161 9.805 -0.1837 -0.7988 0.3364 +57656TIP3 H184575 8.140 3.158 9.733 2.3695 1.6340 2.2324 +57656TIP3 H284576 8.001 3.205 9.769 0.4932 -0.8485 -1.2326 +57657TIP3 OH284577 3.517 2.782 12.323 -0.4193 0.3234 -0.0594 +57657TIP3 H184578 3.462 2.854 12.292 0.1262 0.9437 0.3976 +57657TIP3 H284579 3.588 2.824 12.371 0.1414 -0.4990 -0.1418 +57658TIP3 OH284580 9.952 10.490 13.504 0.1905 -0.6232 0.2467 +57658TIP3 H184581 9.866 10.469 13.539 0.8245 -0.4629 1.9782 +57658TIP3 H284582 9.999 10.529 13.577 1.0525 1.2522 -1.2255 +57659TIP3 OH284583 1.124 7.625 10.486 -0.7326 -0.3181 -0.2331 +57659TIP3 H184584 1.182 7.686 10.441 0.2103 -1.2435 -0.3053 +57659TIP3 H284585 1.104 7.558 10.421 -0.6926 -0.7878 0.2273 +57660TIP3 OH284586 0.722 6.660 14.467 0.5267 0.2372 -0.0250 +57660TIP3 H184587 0.641 6.708 14.447 0.4376 0.1383 0.1005 +57660TIP3 H284588 0.753 6.699 14.548 0.7007 0.3963 -0.1676 +57661TIP3 OH284589 7.070 2.040 13.808 0.2295 0.3572 -0.1863 +57661TIP3 H184590 7.030 1.976 13.749 -1.6214 -0.0298 1.3930 +57661TIP3 H284591 7.163 2.017 13.809 -0.1376 -1.3107 -0.8603 +57662TIP3 OH284592 7.939 4.018 12.740 -0.0740 0.2269 -0.1824 +57662TIP3 H184593 7.964 4.086 12.678 -0.3109 -1.4802 -2.2812 +57662TIP3 H284594 8.013 3.957 12.741 -0.0029 0.2878 1.3886 +57663TIP3 OH284595 11.525 1.025 7.426 0.0659 0.6948 -0.0062 +57663TIP3 H184596 11.535 0.930 7.437 -1.2384 0.3645 -1.2878 +57663TIP3 H284597 11.436 1.044 7.457 0.7678 1.7324 1.4404 +57664TIP3 OH284598 1.685 9.087 11.750 -0.0798 -0.1478 0.0778 +57664TIP3 H184599 1.756 9.104 11.688 1.2744 0.4612 1.7066 +57664TIP3 H284600 1.629 9.024 11.705 1.1947 -0.2354 -1.4974 +57665TIP3 OH284601 9.165 3.698 8.933 -0.0611 -0.0754 -0.5872 +57665TIP3 H184602 9.146 3.610 8.902 -0.6569 0.1748 -0.9367 +57665TIP3 H284603 9.192 3.746 8.854 -0.5629 0.2794 -0.5492 +57666TIP3 OH284604 3.201 4.872 11.047 0.0396 -0.5229 -0.8004 +57666TIP3 H184605 3.171 4.856 10.957 -1.8924 -1.5353 -0.0199 +57666TIP3 H284606 3.127 4.849 11.102 0.2907 2.4481 0.9825 +57667TIP3 OH284607 9.364 7.547 10.694 0.2812 -0.1181 -0.1934 +57667TIP3 H184608 9.439 7.557 10.753 0.3766 0.7187 -0.4496 +57667TIP3 H284609 9.315 7.473 10.731 -0.4494 1.2802 1.8052 +57668TIP3 OH284610 3.935 4.239 10.365 -0.1535 0.2421 0.1387 +57668TIP3 H184611 3.988 4.281 10.432 1.2183 -2.4813 0.9264 +57668TIP3 H284612 3.862 4.200 10.414 0.7882 -1.6578 0.1059 +57669TIP3 OH284613 10.955 10.802 2.319 -0.2486 -0.5983 -0.2979 +57669TIP3 H184614 10.881 10.803 2.258 -1.2259 -3.0045 0.7158 +57669TIP3 H284615 10.939 10.877 2.377 -1.0348 -0.1782 -1.0325 +57670TIP3 OH284616 6.170 7.663 13.538 0.2077 0.1629 -0.4175 +57670TIP3 H184617 6.157 7.640 13.630 1.2738 -0.0341 -0.3039 +57670TIP3 H284618 6.151 7.757 13.534 -1.0008 -0.0508 -0.2502 +57671TIP3 OH284619 6.412 0.241 2.344 0.1143 -0.0696 0.1716 +57671TIP3 H184620 6.483 0.207 2.399 0.7525 1.4853 0.3614 +57671TIP3 H284621 6.456 0.298 2.281 -0.5802 -1.8727 -2.0917 +57672TIP3 OH284622 2.388 7.843 11.853 -0.1555 -0.3232 -0.5772 +57672TIP3 H184623 2.477 7.879 11.854 -0.3509 0.2662 -2.0599 +57672TIP3 H284624 2.341 7.897 11.789 -1.3641 -1.1528 -0.4223 +57673TIP3 OH284625 8.842 4.599 12.188 0.4190 0.4804 -0.2093 +57673TIP3 H184626 8.815 4.633 12.273 -0.8433 1.2301 -0.8778 +57673TIP3 H284627 8.916 4.543 12.207 -0.0003 0.4307 1.4206 +57674TIP3 OH284628 11.294 9.809 22.747 0.0765 -0.2027 -0.4329 +57674TIP3 H184629 11.224 9.777 22.804 -0.6573 1.1389 -0.5340 +57674TIP3 H284630 11.358 9.738 22.745 -1.7970 -1.9559 -1.2791 +57675TIP3 OH284631 1.564 0.492 9.882 0.5365 0.4028 -0.4847 +57675TIP3 H184632 1.540 0.511 9.973 -0.0039 -1.2800 -0.2268 +57675TIP3 H284633 1.659 0.481 9.884 0.6168 1.0913 -0.2795 +57676TIP3 OH284634 5.869 0.788 20.143 -0.5085 -0.0354 0.6365 +57676TIP3 H184635 5.948 0.773 20.091 0.4825 0.9368 1.7795 +57676TIP3 H284636 5.798 0.755 20.090 0.7822 -2.0825 0.0856 +57677TIP3 OH284637 1.614 2.873 13.310 -0.1538 0.1190 0.2206 +57677TIP3 H184638 1.619 2.778 13.308 2.0607 0.1877 -1.1919 +57677TIP3 H284639 1.554 2.893 13.382 -0.6236 -2.3118 0.5813 +57678TIP3 OH284640 5.302 2.081 10.120 -0.0187 -0.0602 -0.1611 +57678TIP3 H184641 5.289 1.986 10.125 1.2032 -0.2833 -0.8183 +57678TIP3 H284642 5.253 2.108 10.042 -0.5367 -0.1215 0.1447 +57679TIP3 OH284643 4.123 9.233 15.211 0.0997 -0.4374 -0.3974 +57679TIP3 H184644 4.215 9.208 15.207 -0.1324 -1.1584 -2.3180 +57679TIP3 H284645 4.095 9.235 15.119 -1.7966 -0.2692 0.1513 +57680TIP3 OH284646 5.762 9.535 23.590 0.3163 0.2702 0.3970 +57680TIP3 H184647 5.751 9.609 23.530 -2.5886 -0.6090 -0.3072 +57680TIP3 H284648 5.797 9.465 23.535 0.5122 0.3470 0.4257 +57681TIP3 OH284649 3.908 4.519 11.130 -0.1292 -0.0841 0.6014 +57681TIP3 H184650 3.980 4.507 11.068 -1.4025 0.5252 -1.0857 +57681TIP3 H284651 3.868 4.433 11.137 -0.2632 -0.0585 0.1884 +57682TIP3 OH284652 3.376 4.820 13.210 -0.5810 -0.7022 -0.6113 +57682TIP3 H184653 3.289 4.856 13.192 0.5403 1.2927 -2.5194 +57682TIP3 H284654 3.399 4.855 13.296 -0.3967 1.6204 -1.5141 +57683TIP3 OH284655 4.179 4.030 11.036 -0.5577 0.1043 0.0666 +57683TIP3 H184656 4.199 3.988 10.952 -0.3391 -0.7862 0.5492 +57683TIP3 H284657 4.244 4.100 11.044 0.8906 -1.2286 0.5019 +57684TIP3 OH284658 11.424 9.262 8.258 -0.0496 0.0167 -0.0940 +57684TIP3 H184659 11.472 9.212 8.324 0.4291 1.4625 0.7133 +57684TIP3 H284660 11.460 9.232 8.175 1.6415 0.4066 0.4505 +57685TIP3 OH284661 8.412 0.506 9.336 0.0372 -0.4289 0.3478 +57685TIP3 H184662 8.344 0.442 9.316 -0.0425 -1.1481 2.6782 +57685TIP3 H284663 8.434 0.490 9.428 0.7766 2.1811 0.7046 +57686TIP3 OH284664 0.812 0.119 11.849 0.1305 0.7446 -0.0945 +57686TIP3 H184665 0.732 0.067 11.856 -0.4471 1.5648 -0.5231 +57686TIP3 H284666 0.878 0.068 11.897 -1.0469 0.9152 1.7940 +57687TIP3 OH284667 7.596 3.121 15.753 0.1301 -0.0569 0.5681 +57687TIP3 H184668 7.644 3.196 15.718 0.0516 -0.7159 -1.0603 +57687TIP3 H284669 7.535 3.159 15.815 1.8780 0.9344 1.7810 +57688TIP3 OH284670 6.319 2.541 10.106 0.1450 -0.4232 0.0372 +57688TIP3 H184671 6.274 2.559 10.024 -0.1724 -0.4447 0.2059 +57688TIP3 H284672 6.254 2.495 10.160 0.2029 -0.0181 0.4627 +57689TIP3 OH284673 0.501 10.701 9.430 0.1541 0.2876 -0.2734 +57689TIP3 H184674 0.504 10.663 9.518 -0.2798 -0.7336 -0.6833 +57689TIP3 H284675 0.427 10.762 9.434 0.4873 0.6694 0.2243 +57690TIP3 OH284676 5.908 2.195 15.801 0.3081 -0.0417 -0.1605 +57690TIP3 H184677 5.838 2.143 15.841 1.3458 0.6095 2.7698 +57690TIP3 H284678 5.864 2.245 15.733 -1.1941 -2.8474 -1.4430 +57691TIP3 OH284679 3.939 1.106 12.514 -0.0428 0.0049 0.4154 +57691TIP3 H184680 4.020 1.139 12.552 -0.5311 1.3919 0.3167 +57691TIP3 H284681 3.951 1.117 12.419 -0.3351 0.1789 0.3973 +57692TIP3 OH284682 5.797 0.379 9.839 -0.7312 -0.0505 -0.2427 +57692TIP3 H184683 5.797 0.285 9.856 -0.7099 0.0320 0.2255 +57692TIP3 H284684 5.759 0.387 9.752 -1.0973 -0.4683 -0.1273 +57693TIP3 OH284685 4.844 0.660 15.628 -0.8880 -0.1068 0.3041 +57693TIP3 H184686 4.820 0.613 15.549 -0.4354 1.1459 -0.6129 +57693TIP3 H284687 4.763 0.701 15.658 -0.9419 -0.1123 0.1645 +57694TIP3 OH284688 9.714 9.398 12.819 -0.4374 -0.3188 -0.0680 +57694TIP3 H184689 9.799 9.403 12.862 -0.1373 0.4598 -0.7468 +57694TIP3 H284690 9.687 9.489 12.806 -1.5206 -0.5430 0.4087 +57695TIP3 OH284691 1.312 9.471 10.796 0.1613 -0.1890 0.2670 +57695TIP3 H184692 1.329 9.429 10.880 3.2633 0.1456 -0.0704 +57695TIP3 H284693 1.326 9.402 10.731 0.9695 0.2935 -0.0888 +57696TIP3 OH284694 2.305 4.303 12.612 0.0447 0.0654 0.2896 +57696TIP3 H184695 2.324 4.391 12.642 -1.3299 0.2051 0.8445 +57696TIP3 H284696 2.322 4.247 12.687 -0.1323 -0.0010 0.2819 +57697TIP3 OH284697 9.894 8.963 15.251 -0.2138 -0.2251 0.5107 +57697TIP3 H184698 9.822 8.903 15.229 -0.8083 -0.0226 1.8397 +57697TIP3 H284699 9.951 8.912 15.308 0.4719 -0.2329 -0.1678 +57698TIP3 OH284700 8.039 6.580 7.916 -0.1624 0.1635 -0.0950 +57698TIP3 H184701 7.999 6.600 7.832 -0.9732 -0.9662 0.0038 +57698TIP3 H284702 8.126 6.620 7.911 0.4476 -1.2690 -2.1233 +57699TIP3 OH284703 0.228 4.931 10.616 -0.3945 -0.2268 0.1299 +57699TIP3 H184704 0.184 4.846 10.630 0.1653 -0.7237 -0.9418 +57699TIP3 H284705 0.267 4.952 10.700 -2.2666 -0.0044 0.9979 +57700TIP3 OH284706 1.567 0.148 8.897 0.1566 -0.0266 -0.1712 +57700TIP3 H184707 1.657 0.170 8.919 -0.2139 0.4881 0.9161 +57700TIP3 H284708 1.559 0.055 8.921 0.8625 -0.5794 -1.9137 +57701TIP3 OH284709 4.414 3.768 8.933 -0.1899 0.6238 0.2111 +57701TIP3 H184710 4.392 3.737 8.845 2.5292 0.0001 -0.3290 +57701TIP3 H284711 4.363 3.848 8.944 -0.1184 1.0718 -2.1971 +57702TIP3 OH284712 8.301 11.421 15.603 -0.0740 0.0800 0.6198 +57702TIP3 H184713 8.309 11.470 15.685 -0.6922 -0.1768 0.8412 +57702TIP3 H284714 8.338 11.335 15.623 -0.4445 -0.0623 0.7059 +57703TIP3 OH284715 3.835 6.412 13.232 -0.1243 -0.4373 -0.1064 +57703TIP3 H184716 3.858 6.503 13.252 1.0278 -0.5756 -0.7480 +57703TIP3 H284717 3.840 6.406 13.137 -0.2904 -1.1537 -0.0740 +57704TIP3 OH284718 9.117 6.385 15.030 0.1681 -0.1100 -0.8086 +57704TIP3 H184719 9.206 6.375 15.063 -0.8477 2.6848 3.6005 +57704TIP3 H284720 9.124 6.452 14.962 1.4337 0.2299 -0.3645 +57705TIP3 OH284721 3.883 5.892 15.293 -0.2143 -0.6894 0.2938 +57705TIP3 H184722 3.917 5.833 15.361 0.8296 -0.1976 0.2174 +57705TIP3 H284723 3.957 5.949 15.271 -0.7095 -0.4396 -0.8264 +57706TIP3 OH284724 6.232 5.982 10.622 0.0648 0.1130 -0.2892 +57706TIP3 H184725 6.144 5.972 10.586 -0.1769 2.0174 -0.3007 +57706TIP3 H284726 6.260 6.069 10.595 1.6261 -0.1209 0.4470 +57707TIP3 OH284727 8.104 8.988 13.344 1.0288 0.2670 -0.6793 +57707TIP3 H184728 8.181 8.982 13.401 0.0371 0.9074 0.8034 +57707TIP3 H284729 8.115 8.916 13.282 1.9582 -0.7455 0.5784 +57708TIP3 OH284730 8.344 8.917 13.813 -0.0913 -0.1075 -0.2937 +57708TIP3 H184731 8.281 8.989 13.811 0.2840 0.2404 0.2910 +57708TIP3 H284732 8.341 8.885 13.903 -0.4924 -1.0435 -0.6277 +57709TIP3 OH284733 9.662 6.897 9.504 0.0864 0.0383 0.5066 +57709TIP3 H184734 9.596 6.903 9.435 0.2546 -2.4827 0.0427 +57709TIP3 H284735 9.710 6.980 9.499 -1.2105 0.7364 -1.0346 +57710TIP3 OH284736 0.328 9.586 10.124 -0.3195 0.0092 -0.3038 +57710TIP3 H184737 0.327 9.504 10.075 0.5631 1.3211 -2.6355 +57710TIP3 H284738 0.261 9.641 10.082 0.0962 0.9978 0.2820 +57711TIP3 OH284739 5.026 0.346 12.679 -0.4641 -0.0003 -0.0845 +57711TIP3 H184740 4.948 0.379 12.723 -0.2673 -0.4457 0.6056 +57711TIP3 H284741 5.099 0.389 12.724 -0.3075 0.8362 -1.0770 +57712TIP3 OH284742 3.683 6.540 9.790 0.6011 -0.0163 -0.2187 +57712TIP3 H184743 3.645 6.575 9.710 -0.2289 1.5441 0.8012 +57712TIP3 H284744 3.778 6.549 9.778 0.4449 1.4183 -0.5306 +57713TIP3 OH284745 6.078 0.136 22.148 0.0945 0.8834 0.3190 +57713TIP3 H184746 6.014 0.192 22.103 -1.1370 -0.5669 0.1833 +57713TIP3 H284747 6.119 0.085 22.078 -0.4283 0.0117 0.6363 +57714TIP3 OH284748 1.273 6.495 13.449 0.0593 -0.2038 -0.7198 +57714TIP3 H184749 1.209 6.559 13.419 1.5997 2.1465 0.7087 +57714TIP3 H284750 1.333 6.485 13.375 -0.8199 -0.9626 -1.3640 +57715TIP3 OH284751 4.789 8.841 15.415 -0.2123 -0.0991 -0.0552 +57715TIP3 H184752 4.850 8.794 15.358 0.4450 0.5022 0.1364 +57715TIP3 H284753 4.790 8.931 15.382 0.5018 0.3516 1.1522 +57716TIP3 OH284754 3.344 4.030 10.329 -0.5097 -0.7012 -0.1767 +57716TIP3 H184755 3.319 4.044 10.237 -0.6408 -0.5650 -0.1190 +57716TIP3 H284756 3.439 4.018 10.326 -0.3974 0.1551 -0.2311 +57717TIP3 OH284757 6.618 8.344 8.076 -0.3616 -0.0294 0.4514 +57717TIP3 H184758 6.678 8.414 8.104 0.3200 -1.0613 1.6808 +57717TIP3 H284759 6.656 8.264 8.112 -1.1917 -1.0441 -0.8167 +57718TIP3 OH284760 5.260 10.738 11.512 0.4822 0.1886 0.1840 +57718TIP3 H184761 5.336 10.795 11.500 -0.6999 1.7409 -0.3600 +57718TIP3 H284762 5.267 10.673 11.442 -0.3155 2.2655 -1.9823 +57719TIP3 OH284763 9.253 1.077 13.190 0.0016 0.5373 0.3250 +57719TIP3 H184764 9.199 1.141 13.237 -1.7803 0.0721 -0.9554 +57719TIP3 H284765 9.190 1.030 13.134 1.6628 -0.5260 -0.7310 +57720TIP3 OH284766 3.284 9.415 12.871 0.1635 -0.4571 -0.3547 +57720TIP3 H184767 3.253 9.504 12.887 -2.2511 -0.7410 -2.7080 +57720TIP3 H284768 3.349 9.424 12.802 2.0218 -0.3353 1.3239 +57721TIP3 OH284769 10.449 9.044 11.413 0.4797 -0.6170 0.7073 +57721TIP3 H184770 10.386 9.073 11.347 0.7416 1.3300 1.2497 +57721TIP3 H284771 10.490 8.966 11.374 0.7769 0.5740 -1.5328 +57722TIP3 OH284772 4.741 5.423 2.141 -0.2052 0.4291 -0.6788 +57722TIP3 H184773 4.716 5.339 2.178 -3.0989 1.0891 -0.8823 +57722TIP3 H284774 4.790 5.467 2.211 0.2130 -0.8695 -0.1184 +57723TIP3 OH284775 5.789 7.071 12.621 0.6192 0.4955 -0.7900 +57723TIP3 H184776 5.796 7.066 12.717 0.2616 0.0190 -0.7891 +57723TIP3 H284777 5.699 7.047 12.602 0.6293 0.7899 -1.2403 +57724TIP3 OH284778 7.571 7.261 14.102 -0.0696 -0.6993 -0.0124 +57724TIP3 H184779 7.575 7.214 14.185 0.8966 0.5674 0.6980 +57724TIP3 H284780 7.657 7.301 14.093 0.0313 -1.2606 -1.9211 +57725TIP3 OH284781 0.645 3.394 11.546 0.2835 -0.4575 0.3949 +57725TIP3 H184782 0.726 3.386 11.495 0.9241 -0.1707 1.3373 +57725TIP3 H284783 0.640 3.313 11.597 0.8986 0.2357 1.6108 +57726TIP3 OH284784 4.508 3.789 1.451 0.0720 0.0633 -0.2943 +57726TIP3 H184785 4.482 3.706 1.411 -2.0075 -0.3271 1.6097 +57726TIP3 H284786 4.593 3.809 1.412 -0.4892 -1.6584 -2.6743 +57727TIP3 OH284787 8.402 4.577 15.942 -0.3224 -0.1306 0.2213 +57727TIP3 H184788 8.319 4.552 15.981 -0.1532 -0.5740 0.3032 +57727TIP3 H284789 8.467 4.521 15.985 -0.3007 -1.6738 -1.6693 +57728TIP3 OH284790 4.984 8.373 2.146 -0.4686 -0.2153 -0.1352 +57728TIP3 H184791 4.983 8.379 2.051 0.7465 -1.2967 -0.2383 +57728TIP3 H284792 4.931 8.447 2.175 -0.5995 0.3111 -1.6336 +57729TIP3 OH284793 6.658 1.465 12.909 0.1257 -0.1000 0.1654 +57729TIP3 H184794 6.683 1.428 12.994 0.2817 0.2149 0.2592 +57729TIP3 H284795 6.563 1.457 12.906 0.0797 0.2760 0.5538 +57730TIP3 OH284796 5.075 9.926 9.504 0.2527 -0.3864 0.2647 +57730TIP3 H184797 4.993 9.897 9.545 0.6801 0.2000 1.5814 +57730TIP3 H284798 5.085 10.017 9.532 0.2013 0.2982 -1.7671 +57731TIP3 OH284799 9.347 10.632 15.786 0.0431 0.5719 -0.1633 +57731TIP3 H184800 9.333 10.589 15.702 1.7709 0.6136 -0.5065 +57731TIP3 H284801 9.294 10.582 15.848 -2.8595 1.6973 -1.5137 +57732TIP3 OH284802 1.195 5.498 8.697 -0.2029 -0.2837 0.2523 +57732TIP3 H184803 1.128 5.562 8.673 -0.4148 -1.1524 -1.5964 +57732TIP3 H284804 1.247 5.543 8.764 -0.4566 1.7466 -0.8293 +57733TIP3 OH284805 10.035 7.453 7.550 -0.0707 0.7208 0.5772 +57733TIP3 H184806 10.004 7.540 7.523 -0.7785 0.1869 -0.3990 +57733TIP3 H284807 9.972 7.392 7.511 -0.2552 -0.1883 2.2209 +57734TIP3 OH284808 5.867 7.738 15.470 0.7400 -0.1740 0.0126 +57734TIP3 H184809 5.930 7.809 15.473 -1.1577 1.5708 1.2538 +57734TIP3 H284810 5.794 7.768 15.524 -1.1160 -2.1043 -1.2395 +57735TIP3 OH284811 0.483 0.379 22.855 -0.4943 -0.3892 0.3872 +57735TIP3 H184812 0.567 0.425 22.863 2.5153 -4.6645 -2.1930 +57735TIP3 H284813 0.459 0.355 22.944 2.3317 -0.9095 1.0970 +57736TIP3 OH284814 8.626 5.688 11.543 0.1214 -0.0239 -0.6549 +57736TIP3 H184815 8.644 5.767 11.594 -0.8701 0.3508 -0.8582 +57736TIP3 H284816 8.564 5.638 11.597 0.4656 -0.4994 -0.6879 +57737TIP3 OH284817 5.461 7.778 11.866 -0.1259 0.4224 -0.3216 +57737TIP3 H184818 5.404 7.836 11.916 -1.3408 -0.9983 0.0029 +57737TIP3 H284819 5.549 7.795 11.901 -0.4614 1.9221 -0.1276 +57738TIP3 OH284820 1.083 8.546 14.707 -0.1293 0.1422 0.5128 +57738TIP3 H184821 1.151 8.603 14.671 -0.8416 1.5457 1.2872 +57738TIP3 H284822 1.049 8.594 14.783 0.0734 -1.8787 1.9666 +57739TIP3 OH284823 2.031 9.867 9.728 0.5792 -0.3169 0.0622 +57739TIP3 H184824 1.953 9.818 9.752 1.1052 -1.9775 -1.3478 +57739TIP3 H284825 2.026 9.947 9.779 -0.6207 -1.5863 2.0773 +57740TIP3 OH284826 11.589 8.718 14.681 -0.2951 -0.1725 0.1573 +57740TIP3 H184827 11.605 8.677 14.767 -4.1736 -0.4339 0.9156 +57740TIP3 H284828 11.526 8.660 14.638 -1.4807 1.9735 -1.1913 +57741TIP3 OH284829 2.572 5.903 10.265 -0.2292 -0.4188 -0.1782 +57741TIP3 H184830 2.595 5.814 10.238 -0.8303 -1.0615 1.2962 +57741TIP3 H284831 2.535 5.943 10.187 -2.9124 -2.5291 -0.1649 +57742TIP3 OH284832 3.688 0.570 3.496 -0.0163 -0.0181 -0.6325 +57742TIP3 H184833 3.778 0.604 3.492 0.6539 -1.5801 0.2557 +57742TIP3 H284834 3.698 0.475 3.483 -1.7265 -0.0194 -2.3161 +57743TIP3 OH284835 2.976 8.280 1.275 0.6570 -0.1525 0.3515 +57743TIP3 H184836 2.888 8.301 1.246 1.3520 -0.3076 -2.0330 +57743TIP3 H284837 2.985 8.326 1.359 -1.4298 0.3670 0.3561 +57744TIP3 OH284838 1.243 6.622 14.104 0.0641 0.2519 -0.0038 +57744TIP3 H184839 1.326 6.667 14.117 0.3060 -0.2880 0.3139 +57744TIP3 H284840 1.196 6.632 14.187 0.0914 -0.0219 0.0456 +57745TIP3 OH284841 1.069 10.771 15.209 -0.6379 0.1351 -0.3232 +57745TIP3 H184842 1.055 10.681 15.240 -2.0805 0.4671 0.0344 +57745TIP3 H284843 1.125 10.811 15.276 0.3258 -0.5863 -0.6747 +57746TIP3 OH284844 8.680 11.520 14.853 0.5063 -0.4162 -0.2323 +57746TIP3 H184845 8.687 11.605 14.810 -0.8709 -0.4414 -0.5842 +57746TIP3 H284846 8.595 11.486 14.823 0.8668 -1.7487 0.1909 +57747TIP3 OH284847 9.520 3.826 11.594 -0.0189 -0.0981 -0.1802 +57747TIP3 H184848 9.546 3.871 11.674 0.7599 -1.3670 0.3224 +57747TIP3 H284849 9.429 3.851 11.579 -1.1925 -2.0592 2.7555 +57748TIP3 OH284850 6.609 3.007 9.559 0.2079 0.6020 0.4064 +57748TIP3 H184851 6.529 2.956 9.574 0.8017 0.1772 2.3386 +57748TIP3 H284852 6.577 3.094 9.535 -0.8132 -0.3974 -2.3826 +57749TIP3 OH284853 0.657 8.633 9.147 0.1338 0.6163 -0.1267 +57749TIP3 H184854 0.608 8.669 9.073 -0.0334 1.8599 0.5644 +57749TIP3 H284855 0.593 8.627 9.218 0.6653 1.0188 0.4009 +57750TIP3 OH284856 2.471 11.111 19.573 0.3911 0.1645 -0.6272 +57750TIP3 H184857 2.399 11.049 19.579 1.0290 -0.4965 0.4850 +57750TIP3 H284858 2.452 11.177 19.639 0.2514 0.5943 -1.0880 +57751TIP3 OH284859 11.617 7.381 9.127 0.3100 0.0061 -0.1052 +57751TIP3 H184860 11.682 7.311 9.126 3.3517 2.6370 -0.3949 +57751TIP3 H284861 11.615 7.411 9.218 3.4881 3.1587 -0.8568 +57752TIP3 OH284862 11.110 6.195 1.025 0.0527 -0.1019 0.0598 +57752TIP3 H184863 11.044 6.248 0.980 -0.2227 0.3972 1.0200 +57752TIP3 H284864 11.191 6.245 1.015 -0.1167 0.2895 0.5682 +57753TIP3 OH284865 4.713 0.744 10.127 0.0713 0.1582 0.3718 +57753TIP3 H184866 4.807 0.731 10.129 0.1698 0.5985 -0.7375 +57753TIP3 H284867 4.676 0.657 10.118 0.3490 -0.0496 1.1810 +57754TIP3 OH284868 1.087 3.983 13.224 -0.3563 0.1742 -0.1592 +57754TIP3 H184869 1.079 3.964 13.131 -0.5377 0.0442 -0.1188 +57754TIP3 H284870 1.095 4.078 13.230 1.2668 0.0909 -0.4234 +57755TIP3 OH284871 7.589 6.778 9.385 0.3343 -0.2163 0.4709 +57755TIP3 H184872 7.624 6.856 9.427 0.7885 -0.3378 0.3207 +57755TIP3 H284873 7.657 6.712 9.397 0.7062 -0.1100 -0.9272 +57756TIP3 OH284874 3.902 2.791 14.325 0.5643 0.1416 0.1822 +57756TIP3 H184875 3.993 2.796 14.355 0.5620 -0.7011 0.3678 +57756TIP3 H284876 3.876 2.700 14.342 -0.4604 0.4812 0.5489 +57757TIP3 OH284877 0.443 1.103 13.423 0.6332 0.0815 -0.2382 +57757TIP3 H184878 0.359 1.148 13.430 1.5641 1.9781 -0.6708 +57757TIP3 H284879 0.420 1.012 13.407 -1.3735 -0.0309 2.4888 +57758TIP3 OH284880 6.442 11.011 20.969 -0.5246 -0.5276 0.1112 +57758TIP3 H184881 6.361 10.987 21.014 -0.3502 1.1065 1.3965 +57758TIP3 H284882 6.497 10.932 20.974 -1.2354 -0.9826 1.1079 +57759TIP3 OH284883 3.920 0.581 14.616 -0.7467 -0.2972 -0.2473 +57759TIP3 H184884 3.835 0.621 14.634 -0.6353 -0.5165 0.7970 +57759TIP3 H284885 3.984 0.646 14.644 -0.5610 -0.1035 -1.0950 +57760TIP3 OH284886 11.045 0.917 8.009 0.0692 0.0563 0.1419 +57760TIP3 H184887 11.128 0.938 7.967 0.7962 -0.9181 1.0395 +57760TIP3 H284888 11.031 0.824 7.991 -0.3250 -0.0273 0.8400 +57761TIP3 OH284889 6.805 3.639 13.069 0.0218 0.3754 -0.2237 +57761TIP3 H184890 6.785 3.592 12.987 -1.9612 1.2730 -0.2894 +57761TIP3 H284891 6.813 3.569 13.134 -1.4684 -0.1938 -0.5982 +57762TIP3 OH284892 8.566 2.260 11.985 -0.5825 -0.0937 -0.1041 +57762TIP3 H184893 8.646 2.244 11.934 -1.2724 1.7036 -1.8879 +57762TIP3 H284894 8.589 2.333 12.043 -0.9699 0.6618 -0.8670 +57763TIP3 OH284895 7.831 10.093 11.999 -0.0517 0.7389 0.1302 +57763TIP3 H184896 7.775 10.161 12.038 0.4320 0.8539 0.6230 +57763TIP3 H284897 7.874 10.137 11.926 -0.4995 0.6845 -0.1748 +57764TIP3 OH284898 7.171 6.621 9.907 -0.0552 0.2113 -0.7626 +57764TIP3 H184899 7.186 6.679 9.833 -0.0714 1.3046 0.0721 +57764TIP3 H284900 7.122 6.674 9.970 -2.3475 -1.4822 -1.0059 +57765TIP3 OH284901 4.924 3.603 12.941 -0.1179 0.4524 0.1650 +57765TIP3 H184902 4.926 3.630 12.849 1.2480 1.4171 0.4415 +57765TIP3 H284903 4.985 3.663 12.985 0.9604 -1.3921 1.3240 +57766TIP3 OH284904 0.862 2.451 21.947 -0.2082 -0.3536 0.5623 +57766TIP3 H184905 0.926 2.522 21.953 0.8540 -0.9610 -2.0423 +57766TIP3 H284906 0.790 2.478 22.003 1.2813 1.5221 1.6753 +57767TIP3 OH284907 1.620 2.397 13.163 0.2560 -0.3477 -0.1755 +57767TIP3 H184908 1.702 2.358 13.195 0.2698 -0.8901 -0.8497 +57767TIP3 H284909 1.639 2.422 13.073 -0.3895 -0.7208 -0.4238 +57768TIP3 OH284910 1.537 3.361 10.168 -0.1279 -0.4135 0.3792 +57768TIP3 H184911 1.495 3.414 10.101 1.0093 -1.0721 -0.8997 +57768TIP3 H284912 1.631 3.379 10.158 0.0211 0.1589 2.4012 +57769TIP3 OH284913 9.245 5.758 13.112 -0.1894 -0.3026 0.5210 +57769TIP3 H184914 9.303 5.802 13.175 -0.3700 0.3194 0.2655 +57769TIP3 H284915 9.242 5.818 13.038 -1.9263 0.1369 0.9208 +57770TIP3 OH284916 6.423 5.518 23.056 0.3726 -0.0791 0.1202 +57770TIP3 H184917 6.412 5.492 22.965 -1.0267 0.4326 0.1178 +57770TIP3 H284918 6.360 5.464 23.104 0.9019 -0.1477 0.7543 +57771TIP3 OH284919 1.958 6.307 8.734 0.7124 0.1875 -0.4778 +57771TIP3 H184920 1.965 6.224 8.686 1.5618 0.7053 -1.2925 +57771TIP3 H284921 2.023 6.364 8.692 0.2944 1.1962 0.2120 +57772TIP3 OH284922 9.782 0.531 8.585 0.5536 0.7285 -0.4800 +57772TIP3 H184923 9.849 0.462 8.585 1.6942 1.7971 -1.3397 +57772TIP3 H284924 9.828 0.608 8.617 -0.8996 0.9639 1.2262 +57773TIP3 OH284925 0.232 10.288 9.319 0.7344 -0.0645 -0.5750 +57773TIP3 H184926 0.219 10.379 9.347 0.9425 -0.2037 -0.0213 +57773TIP3 H284927 0.322 10.267 9.345 1.3335 0.1365 -2.2858 +57774TIP3 OH284928 1.398 8.816 3.134 -0.0673 -0.0501 0.2363 +57774TIP3 H184929 1.458 8.773 3.074 -1.1806 0.7966 -1.5717 +57774TIP3 H284930 1.319 8.761 3.133 -0.4436 0.4778 0.1443 +57775TIP3 OH284931 7.892 6.182 15.016 -0.6826 -0.4752 0.5539 +57775TIP3 H184932 7.812 6.131 15.015 -1.2767 0.4251 -0.8265 +57775TIP3 H284933 7.943 6.150 14.942 -0.8585 0.5697 -0.0487 +57776TIP3 OH284934 9.850 11.058 11.970 -0.1163 0.0612 0.6659 +57776TIP3 H184935 9.779 11.015 12.016 -1.5409 3.2869 1.7995 +57776TIP3 H284936 9.819 11.068 11.880 0.1840 -1.0809 0.4220 +57777TIP3 OH284937 1.524 5.911 13.894 -0.4378 0.1239 0.3230 +57777TIP3 H184938 1.608 5.870 13.873 0.2948 1.2332 0.9723 +57777TIP3 H284939 1.516 5.983 13.832 -0.7753 0.1850 0.4362 +57778TIP3 OH284940 6.972 1.862 14.765 -0.4904 0.0165 0.1700 +57778TIP3 H184941 6.955 1.919 14.690 0.2339 -0.2266 -0.1837 +57778TIP3 H284942 7.048 1.811 14.740 -0.3012 -0.1461 1.0358 +57779TIP3 OH284943 7.282 8.202 3.596 0.0919 -0.5834 0.5433 +57779TIP3 H184944 7.230 8.274 3.632 0.0521 -0.1427 -0.3721 +57779TIP3 H284945 7.218 8.139 3.564 0.0679 0.2475 -1.1652 +57780TIP3 OH284946 5.736 11.076 14.282 0.0935 0.4029 0.3561 +57780TIP3 H184947 5.718 11.071 14.376 -0.2312 3.2847 0.5279 +57780TIP3 H284948 5.831 11.083 14.276 0.1039 0.3609 0.4703 +57781TIP3 OH284949 3.057 2.788 12.664 -0.1487 0.1539 0.1468 +57781TIP3 H184950 3.151 2.780 12.682 0.2769 -3.5229 -2.5699 +57781TIP3 H284951 3.015 2.758 12.744 1.2022 -2.0723 0.1091 +57782TIP3 OH284952 9.052 7.868 10.009 0.1430 0.0167 -0.2676 +57782TIP3 H184953 9.122 7.930 10.025 -1.2441 1.1749 1.8506 +57782TIP3 H284954 9.088 7.784 10.036 0.5780 0.6806 1.3677 +57783TIP3 OH284955 3.728 0.794 9.528 0.4516 0.0896 0.3991 +57783TIP3 H184956 3.803 0.736 9.523 0.0798 -0.4328 0.7682 +57783TIP3 H284957 3.658 0.748 9.483 0.7263 1.2177 -1.2609 +57784TIP3 OH284958 7.670 9.514 0.679 0.5450 -0.1829 0.1314 +57784TIP3 H184959 7.763 9.495 0.666 0.0177 -3.2285 0.0435 +57784TIP3 H284960 7.647 9.465 0.758 -0.8712 1.0773 0.5393 +57785TIP3 OH284961 0.019 6.333 11.272 -0.3395 0.4795 -0.2286 +57785TIP3 H184962 0.092 6.274 11.287 -0.6682 -0.2877 -1.4530 +57785TIP3 H284963 0.042 6.413 11.319 -0.1015 -0.7640 1.8791 +57786TIP3 OH284964 7.779 6.800 2.392 -0.7935 0.0220 0.1869 +57786TIP3 H184965 7.751 6.876 2.340 -0.3470 -0.9298 -1.5280 +57786TIP3 H284966 7.722 6.801 2.469 -1.2308 1.7159 -0.1113 +57787TIP3 OH284967 7.906 10.471 14.271 0.0197 0.2269 0.4366 +57787TIP3 H184968 7.890 10.563 14.251 0.1152 0.3676 0.9907 +57787TIP3 H284969 7.840 10.424 14.220 -1.0330 0.6932 1.3032 +57788TIP3 OH284970 9.142 10.773 15.326 -0.3940 0.3417 -0.3454 +57788TIP3 H184971 9.230 10.743 15.348 -0.7385 0.5433 1.4589 +57788TIP3 H284972 9.109 10.707 15.265 0.7801 -0.0569 -0.5781 +57789TIP3 OH284973 1.333 2.746 9.860 0.6951 -0.1723 -0.0904 +57789TIP3 H184974 1.334 2.725 9.766 2.2248 -0.3805 -0.0538 +57789TIP3 H284975 1.264 2.691 9.896 1.7883 -2.0626 -0.7062 +57790TIP3 OH284976 3.977 3.844 0.911 0.0751 0.2433 0.4415 +57790TIP3 H184977 3.977 3.935 0.880 -1.2721 0.4818 1.0725 +57790TIP3 H284978 3.973 3.852 1.006 1.7908 -0.4949 0.6175 +57791TIP3 OH284979 4.067 3.232 22.198 -0.2931 -0.1467 0.3617 +57791TIP3 H184980 4.102 3.149 22.164 0.6508 -0.1010 1.1895 +57791TIP3 H284981 4.012 3.265 22.127 -0.2606 -1.2191 -0.1892 +57792TIP3 OH284982 10.483 5.607 10.976 0.1973 0.0024 0.2149 +57792TIP3 H184983 10.556 5.643 10.926 0.6112 -1.0407 0.0362 +57792TIP3 H284984 10.442 5.683 11.017 -0.6868 1.0487 -2.3713 +57793TIP3 OH284985 10.443 9.847 12.935 -0.3096 -0.3942 -0.0728 +57793TIP3 H184986 10.529 9.804 12.937 -0.3661 -0.4904 1.4059 +57793TIP3 H284987 10.400 9.817 13.015 -2.3274 -1.5272 -1.4948 +57794TIP3 OH284988 6.239 0.974 2.280 -0.0408 0.2004 -0.3138 +57794TIP3 H184989 6.334 0.971 2.278 -0.0520 -1.7211 -2.9218 +57794TIP3 H284990 6.215 1.026 2.203 -1.0374 -1.8768 -1.4922 +57795TIP3 OH284991 0.943 9.135 16.094 -0.5899 0.4332 -0.0856 +57795TIP3 H184992 0.863 9.083 16.101 -0.9545 0.4991 -2.6105 +57795TIP3 H284993 1.005 9.094 16.154 -2.7259 0.9485 2.6701 +57796TIP3 OH284994 7.841 0.048 14.732 -0.3045 -0.0512 0.2648 +57796TIP3 H184995 7.885 -0.007 14.667 -0.5400 -2.4293 1.9981 +57796TIP3 H284996 7.850 0.137 14.697 3.7580 -0.6162 -0.6851 +57797TIP3 OH284997 8.380 2.739 12.270 0.1193 0.6655 -0.1451 +57797TIP3 H184998 8.344 2.828 12.263 -1.8170 -0.0759 -0.1866 +57797TIP3 H284999 8.332 2.699 12.343 -0.1568 -0.8379 -1.1129 +57798TIP3 OH285000 9.644 8.279 10.653 0.2274 -0.2328 -0.1328 +57798TIP3 H185001 9.637 8.328 10.735 -0.7274 -0.7453 0.0956 +57798TIP3 H285002 9.699 8.204 10.675 0.0567 -0.3160 0.0094 +57799TIP3 OH285003 9.559 11.452 20.115 -0.4354 -0.0874 -0.4086 +57799TIP3 H185004 9.573 11.499 20.033 -2.6827 -1.3992 -1.6647 +57799TIP3 H285005 9.593 11.364 20.098 0.5625 0.0545 0.6901 +57800TIP3 OH285006 9.515 11.086 8.907 0.1173 0.2040 0.0442 +57800TIP3 H185007 9.431 11.131 8.903 0.0181 0.1437 1.2378 +57800TIP3 H285008 9.506 11.023 8.978 0.9934 -0.1784 -0.1670 +57801TIP3 OH285009 8.047 7.928 14.476 -0.9885 0.0161 -0.3774 +57801TIP3 H185010 7.988 7.965 14.410 -0.1377 0.2301 -1.0387 +57801TIP3 H285011 8.001 7.851 14.509 -0.9988 -0.6822 -1.9532 +57802TIP3 OH285012 7.066 11.431 22.492 0.8298 0.4679 0.4145 +57802TIP3 H185013 6.982 11.440 22.447 1.7562 -1.1129 -1.7775 +57802TIP3 H285014 7.098 11.521 22.502 0.1666 0.9366 -1.3310 +57803TIP3 OH285015 4.024 10.694 2.090 -0.5972 -0.0060 -0.3843 +57803TIP3 H185016 3.979 10.686 2.174 0.5210 -0.6100 0.1823 +57803TIP3 H285017 4.102 10.638 2.099 0.0940 0.7478 -1.4381 +57804TIP3 OH285018 4.227 9.950 9.034 0.4135 -0.0039 0.2127 +57804TIP3 H185019 4.276 9.893 8.975 1.5741 2.2495 -1.1063 +57804TIP3 H285020 4.154 9.983 8.982 -1.3303 -1.5725 1.5047 +57805TIP3 OH285021 9.705 0.052 8.570 -0.2756 -0.1551 0.0729 +57805TIP3 H185022 9.718 -0.016 8.636 1.1429 0.1221 0.1117 +57805TIP3 H285023 9.752 0.020 8.493 1.0033 1.0605 0.3110 +57806TIP3 OH285024 10.892 0.212 14.503 0.6296 0.5455 0.3458 +57806TIP3 H185025 10.946 0.140 14.470 -1.0615 -0.1010 -1.1581 +57806TIP3 H285026 10.840 0.239 14.428 -0.8983 1.3570 1.6516 +57807TIP3 OH285027 6.205 6.075 7.346 -0.0507 -0.3711 -0.0694 +57807TIP3 H185028 6.183 5.988 7.381 1.8744 -0.5167 0.9263 +57807TIP3 H285029 6.205 6.132 7.423 -0.8576 0.4426 -0.6531 +57808TIP3 OH285030 2.675 1.973 13.202 0.2523 0.0420 -0.1229 +57808TIP3 H185031 2.752 1.998 13.252 -0.5020 -0.5741 1.4112 +57808TIP3 H285032 2.643 1.893 13.245 -1.5286 0.5680 -0.3800 +57809TIP3 OH285033 8.062 1.133 0.961 -0.3849 -0.0320 0.5983 +57809TIP3 H185034 8.046 1.158 0.870 0.0801 -2.2053 -0.1381 +57809TIP3 H285035 7.988 1.171 1.009 -0.8566 0.8117 -0.7383 +57810TIP3 OH285036 10.778 9.192 10.305 0.0678 0.1009 -0.3894 +57810TIP3 H185037 10.684 9.174 10.300 0.3893 -1.5962 -1.4000 +57810TIP3 H285038 10.812 9.120 10.358 0.8438 0.4592 -0.4003 +57811TIP3 OH285039 5.133 1.217 22.559 -0.0630 -0.1313 -0.0366 +57811TIP3 H185040 5.177 1.144 22.515 -1.5271 -0.2603 -1.3709 +57811TIP3 H285041 5.046 1.219 22.521 -0.0317 2.4298 -0.1688 +57812TIP3 OH285042 10.996 3.554 10.470 0.6024 -0.5568 -0.0974 +57812TIP3 H185043 11.038 3.629 10.428 1.1644 -0.5272 0.4841 +57812TIP3 H285044 11.055 3.481 10.452 -0.2412 -0.9988 -1.1620 +57813TIP3 OH285045 5.751 9.725 1.592 -0.2575 0.0970 0.0776 +57813TIP3 H185046 5.744 9.766 1.505 -1.7768 -0.9125 -0.3211 +57813TIP3 H285047 5.672 9.671 1.599 -0.2717 0.3140 2.1865 +57814TIP3 OH285048 0.899 4.882 9.689 0.2268 -0.1067 0.4088 +57814TIP3 H185049 0.990 4.880 9.660 -0.2837 -2.3257 -1.3950 +57814TIP3 H285050 0.858 4.808 9.643 -2.6467 1.2109 0.6269 +57815TIP3 OH285051 4.057 9.270 13.525 -0.0304 0.8180 -0.1480 +57815TIP3 H185052 4.076 9.360 13.552 1.5952 -0.1925 2.4163 +57815TIP3 H285053 4.091 9.265 13.435 0.7149 2.4968 -0.0040 +57816TIP3 OH285054 7.220 2.344 12.253 0.4172 0.0502 -0.8870 +57816TIP3 H185055 7.279 2.419 12.257 -0.6140 0.8650 -0.3953 +57816TIP3 H285056 7.139 2.380 12.216 -0.6440 -0.4389 0.8716 +57817TIP3 OH285057 3.460 6.815 20.525 0.1490 -0.1235 -0.3373 +57817TIP3 H185058 3.548 6.833 20.557 0.4243 0.7884 -1.5213 +57817TIP3 H285059 3.473 6.792 20.433 -0.8182 -0.2894 -0.4418 +57818TIP3 OH285060 6.810 0.786 14.992 0.2221 0.7439 0.0604 +57818TIP3 H185061 6.808 0.843 15.068 3.5234 -0.8840 1.5891 +57818TIP3 H285062 6.837 0.842 14.919 1.4491 1.5347 1.0936 +57819TIP3 OH285063 2.144 9.265 0.066 -0.2137 0.2828 -0.2898 +57819TIP3 H185064 2.212 9.199 0.077 -1.8020 -1.3150 0.3814 +57819TIP3 H285065 2.189 9.348 0.082 1.6234 -0.6821 -0.1370 +57820TIP3 OH285066 10.231 2.846 14.763 -0.0289 0.3598 0.0995 +57820TIP3 H185067 10.266 2.799 14.688 -0.8474 0.1001 -0.1328 +57820TIP3 H285068 10.168 2.908 14.726 -0.2319 0.4273 0.5479 +57821TIP3 OH285069 5.134 2.145 21.449 0.5502 -0.0382 -0.0773 +57821TIP3 H185070 5.098 2.226 21.486 0.5316 0.0246 -0.2350 +57821TIP3 H285071 5.066 2.115 21.388 0.6908 -0.0083 -0.2500 +57822TIP3 OH285072 9.432 5.485 8.623 -0.1469 -0.3855 -0.0158 +57822TIP3 H185073 9.496 5.480 8.694 1.3638 0.4425 -1.2366 +57822TIP3 H285074 9.427 5.396 8.588 1.2335 -0.2535 -0.6086 +57823TIP3 OH285075 5.867 0.112 14.278 0.5104 -0.2862 0.3543 +57823TIP3 H185076 5.795 0.122 14.215 1.5043 -0.6518 -0.8986 +57823TIP3 H285077 5.924 0.046 14.239 1.7561 0.3163 1.0743 +57824TIP3 OH285078 11.039 1.275 12.912 -0.2194 0.2259 -0.2904 +57824TIP3 H185079 11.082 1.333 12.851 0.5147 0.1164 0.1154 +57824TIP3 H285080 11.061 1.309 12.999 1.4272 -1.4484 0.0079 +57825TIP3 OH285081 7.464 7.722 14.501 -0.1918 -0.3215 0.0885 +57825TIP3 H185082 7.471 7.816 14.486 -0.1283 -0.5744 -1.7005 +57825TIP3 H285083 7.406 7.714 14.577 -0.3273 1.1459 0.1667 +57826TIP3 OH285084 10.094 1.273 12.012 0.5286 -0.2975 -0.2160 +57826TIP3 H185085 10.080 1.364 12.038 -1.2404 -0.7905 0.7254 +57826TIP3 H285086 10.011 1.230 12.031 1.4731 -2.2146 -0.2338 +57827TIP3 OH285087 2.688 8.920 7.905 0.1759 -1.0582 0.0316 +57827TIP3 H185088 2.710 8.898 7.995 -1.4990 -2.5663 0.1243 +57827TIP3 H285089 2.737 8.858 7.852 1.6804 0.2512 -0.1809 +57828TIP3 OH285090 6.806 5.913 13.801 -0.4518 0.6517 0.0568 +57828TIP3 H185091 6.808 5.985 13.864 -0.4743 -0.4737 1.3906 +57828TIP3 H285092 6.854 5.946 13.725 -0.7797 2.1895 0.4822 +57829TIP3 OH285093 9.812 5.992 12.760 -0.2290 0.4437 -0.6071 +57829TIP3 H185094 9.847 6.006 12.848 0.2671 -0.6995 -0.5958 +57829TIP3 H285095 9.790 5.899 12.758 0.1274 0.3688 -1.8077 +57830TIP3 OH285096 9.561 4.493 12.554 -0.0713 0.5758 -0.1504 +57830TIP3 H185097 9.652 4.502 12.528 0.8377 -0.5037 2.3238 +57830TIP3 H285098 9.511 4.523 12.478 2.3077 0.8109 -1.7302 +57831TIP3 OH285099 6.281 10.462 12.758 -0.0914 -0.7351 -0.5140 +57831TIP3 H185100 6.240 10.424 12.680 2.0110 -1.4489 -1.3605 +57831TIP3 H285101 6.355 10.404 12.776 0.5745 0.4976 0.8750 +57832TIP3 OH285102 6.653 6.656 10.810 0.7256 -0.4646 0.1046 +57832TIP3 H185103 6.637 6.620 10.898 0.4428 1.8973 1.0917 +57832TIP3 H285104 6.570 6.645 10.764 0.7431 -1.3321 0.2575 +57833TIP3 OH285105 5.011 3.380 9.190 -0.7267 -0.1960 0.5099 +57833TIP3 H185106 4.932 3.413 9.146 -0.4218 0.1180 0.1894 +57833TIP3 H285107 4.981 3.303 9.238 -1.0987 -0.4462 -0.1186 +57834TIP3 OH285108 8.906 8.251 9.540 -0.2331 0.3994 0.2874 +57834TIP3 H185109 8.927 8.163 9.571 1.0158 0.2429 -0.9232 +57834TIP3 H285110 8.811 8.249 9.525 -0.1373 -0.9408 -0.3057 +57835TIP3 OH285111 9.788 4.414 23.384 0.1758 0.1756 0.1556 +57835TIP3 H185112 9.840 4.339 23.355 -0.6841 -0.0379 -0.8776 +57835TIP3 H285113 9.821 4.433 23.472 0.8147 -1.0316 0.1970 +57836TIP3 OH285114 7.678 11.218 2.089 -0.1707 0.6893 -0.6899 +57836TIP3 H185115 7.736 11.215 2.014 -0.4597 0.9311 -0.9272 +57836TIP3 H285116 7.697 11.137 2.138 -0.4561 0.1918 -1.3822 +57837TIP3 OH285117 8.193 4.482 13.367 0.0353 0.5476 -0.5596 +57837TIP3 H185118 8.143 4.556 13.330 1.4730 1.6387 -0.4065 +57837TIP3 H285119 8.280 4.491 13.329 0.5243 -0.4922 0.2697 +57838TIP3 OH285120 10.590 5.722 13.198 -0.3094 -0.0141 0.0128 +57838TIP3 H185121 10.554 5.666 13.267 1.9737 -1.6772 -0.0402 +57838TIP3 H285122 10.563 5.679 13.116 0.6904 -0.5803 -0.0371 +57839TIP3 OH285123 7.249 4.661 13.253 0.0035 -0.3519 -0.5964 +57839TIP3 H185124 7.199 4.647 13.172 -2.3907 0.2787 0.6703 +57839TIP3 H285125 7.197 4.725 13.302 0.2282 -2.2463 2.3473 +57840TIP3 OH285126 7.393 2.448 12.822 -0.4670 -0.5177 0.4247 +57840TIP3 H185127 7.406 2.535 12.860 -0.8257 -0.6175 0.7855 +57840TIP3 H285128 7.398 2.462 12.727 0.0980 -0.2102 0.4961 +57841TIP3 OH285129 6.355 5.627 12.318 -0.6378 -0.7579 -0.0016 +57841TIP3 H185130 6.312 5.674 12.389 -0.8764 0.1803 -0.7411 +57841TIP3 H285131 6.448 5.650 12.327 -0.5896 -1.0754 0.3261 +57842TIP3 OH285132 10.024 6.872 10.719 0.4342 -0.2423 -0.5670 +57842TIP3 H185133 9.955 6.919 10.765 0.4277 -1.5730 0.8700 +57842TIP3 H285134 10.096 6.936 10.713 0.0773 0.2751 0.4284 +57843TIP3 OH285135 9.502 5.751 13.475 -0.7319 0.9836 0.1466 +57843TIP3 H185136 9.515 5.775 13.383 -2.5216 -1.0777 -0.7312 +57843TIP3 H285137 9.424 5.800 13.502 -2.2275 -0.9070 -0.5400 +57844TIP3 OH285138 0.649 1.489 7.828 0.3662 -0.2452 -0.3451 +57844TIP3 H185139 0.587 1.440 7.774 -0.1368 -0.3096 0.2794 +57844TIP3 H285140 0.691 1.550 7.767 -0.4898 -0.0249 -0.7227 +57845TIP3 OH285141 9.946 8.115 13.572 0.0117 0.3572 -0.6646 +57845TIP3 H185142 10.000 8.050 13.616 -0.9845 0.2505 0.4704 +57845TIP3 H285143 9.907 8.069 13.499 0.9060 0.2522 -1.0849 +57846TIP3 OH285144 6.109 11.634 1.774 0.0426 -0.2892 -0.1174 +57846TIP3 H185145 6.111 11.729 1.790 -0.5325 -0.6674 2.6668 +57846TIP3 H285146 6.198 11.612 1.748 -0.0859 1.1261 -2.0447 +57847TIP3 OH285147 2.765 4.986 21.609 0.6147 -0.2873 -0.2204 +57847TIP3 H185148 2.696 5.050 21.625 0.7364 -0.3273 0.4732 +57847TIP3 H285149 2.841 5.038 21.585 0.5853 -0.1994 -0.1222 +57848TIP3 OH285150 6.868 8.983 9.998 0.3818 0.2722 -0.0792 +57848TIP3 H185151 6.914 9.011 10.077 -1.4288 -1.5849 1.7559 +57848TIP3 H285152 6.822 9.061 9.969 0.1143 0.7160 1.4412 +57849TIP3 OH285153 6.198 3.415 12.826 -0.2059 -0.8669 0.0257 +57849TIP3 H185154 6.210 3.341 12.766 1.9296 1.8096 -3.2339 +57849TIP3 H285155 6.218 3.379 12.912 4.1471 -3.5207 -1.7458 +57850TIP3 OH285156 8.753 10.777 10.395 0.0298 -0.5571 0.1525 +57850TIP3 H185157 8.670 10.801 10.355 -0.0775 -0.5719 0.3623 +57850TIP3 H285158 8.815 10.772 10.322 0.0472 0.3116 0.1020 +57851TIP3 OH285159 4.131 11.429 11.529 0.4871 0.6435 -0.4388 +57851TIP3 H185160 4.105 11.434 11.622 1.1274 1.3076 -0.2851 +57851TIP3 H285161 4.224 11.452 11.529 0.8206 -0.6236 -1.1108 +57852TIP3 OH285162 6.545 7.878 1.253 0.2721 0.3029 -0.2903 +57852TIP3 H185163 6.624 7.858 1.303 -0.8824 0.2157 1.6270 +57852TIP3 H285164 6.519 7.965 1.283 -1.0354 -0.1873 0.1062 +57853TIP3 OH285165 1.274 6.817 11.468 0.3174 -0.4682 0.3581 +57853TIP3 H185166 1.319 6.897 11.494 1.1584 0.3186 -2.9844 +57853TIP3 H285167 1.344 6.751 11.463 0.2292 -0.5286 -0.0994 +57854TIP3 OH285168 3.038 4.402 9.888 -0.1188 -0.3737 0.1258 +57854TIP3 H185169 3.055 4.469 9.955 -1.0715 0.5400 -0.5001 +57854TIP3 H285170 2.959 4.433 9.844 -0.5628 -1.9236 -0.2073 +57855TIP3 OH285171 3.344 7.724 14.088 0.7326 0.1651 0.0426 +57855TIP3 H185172 3.261 7.768 14.104 0.5702 1.1144 -2.7514 +57855TIP3 H285173 3.340 7.644 14.141 -2.1776 -0.0626 -0.3569 +57856TIP3 OH285174 2.417 1.622 13.768 -0.3654 -0.0426 -0.0086 +57856TIP3 H185175 2.359 1.570 13.714 0.3079 0.1756 -0.9652 +57856TIP3 H285176 2.505 1.603 13.734 0.0000 0.6794 0.5089 +57857TIP3 OH285177 0.408 5.726 14.325 -0.7422 -0.0269 -0.8022 +57857TIP3 H185178 0.496 5.687 14.316 -0.0827 0.5487 2.1386 +57857TIP3 H285179 0.351 5.652 14.346 -0.3768 -0.0676 0.1120 +57858TIP3 OH285180 4.887 3.686 12.690 0.3830 -0.0039 -0.3405 +57858TIP3 H185181 4.928 3.677 12.604 -0.3577 0.3451 -0.7422 +57858TIP3 H285182 4.793 3.688 12.671 0.2141 -0.0081 0.4862 +57859TIP3 OH285183 3.507 7.470 8.925 0.3748 -0.5306 0.3091 +57859TIP3 H185184 3.466 7.392 8.888 0.3187 -0.4157 0.1264 +57859TIP3 H285185 3.600 7.457 8.909 0.3601 -0.5306 0.2208 +57860TIP3 OH285186 0.141 7.937 14.139 0.0601 -0.2438 0.2211 +57860TIP3 H185187 0.199 7.921 14.064 -1.0612 -0.5340 -0.6175 +57860TIP3 H285188 0.196 7.983 14.203 1.4019 -1.1392 -0.2435 +57861TIP3 OH285189 6.431 9.228 11.861 0.3547 0.3533 -0.1178 +57861TIP3 H185190 6.401 9.152 11.811 -0.3206 1.4312 -1.4270 +57861TIP3 H285191 6.364 9.239 11.929 0.0906 0.1751 -0.3462 +57862TIP3 OH285192 7.481 4.764 22.090 -0.1692 -0.2717 -0.0121 +57862TIP3 H185193 7.510 4.822 22.019 0.8868 -0.7918 -0.0170 +57862TIP3 H285194 7.491 4.676 22.056 -2.3047 -0.5030 -0.2051 +57863TIP3 OH285195 4.571 11.433 14.149 -0.3644 -0.8201 0.3364 +57863TIP3 H185196 4.542 11.346 14.120 0.0282 -0.7020 -0.4404 +57863TIP3 H285197 4.555 11.490 14.074 -0.5064 -0.2406 0.7993 +57864TIP3 OH285198 9.175 6.080 13.180 -0.0927 0.1851 -0.2074 +57864TIP3 H185199 9.256 6.117 13.214 0.9003 -2.0651 0.0318 +57864TIP3 H285200 9.179 6.097 13.086 2.6061 -3.1304 -0.8593 +57865TIP3 OH285201 8.644 0.670 9.599 -0.8763 0.2782 -0.8393 +57865TIP3 H185202 8.732 0.635 9.608 -1.7764 -1.5517 2.6523 +57865TIP3 H285203 8.587 0.594 9.604 -2.7144 1.6425 0.4350 +57866TIP3 OH285204 8.262 4.029 15.394 0.0179 -0.0403 0.2263 +57866TIP3 H185205 8.172 4.000 15.406 0.1483 -0.6152 -0.1446 +57866TIP3 H285206 8.258 4.124 15.405 -0.6604 -0.0415 0.0700 +57867TIP3 OH285207 4.318 8.022 10.561 -0.4786 -0.6838 0.4414 +57867TIP3 H185208 4.265 8.050 10.486 1.8959 1.0372 -0.7288 +57867TIP3 H285209 4.337 8.103 10.609 3.7547 -0.4654 -1.1242 +57868TIP3 OH285210 1.691 0.831 8.824 0.4243 0.0724 -0.4445 +57868TIP3 H185211 1.713 0.906 8.768 -1.2296 1.7874 1.0532 +57868TIP3 H285212 1.612 0.794 8.784 -0.7452 1.2852 0.6508 +57869TIP3 OH285213 1.127 6.441 10.300 0.0493 0.1849 0.2298 +57869TIP3 H185214 1.042 6.451 10.343 1.2314 -0.4912 2.9192 +57869TIP3 H285215 1.154 6.531 10.279 -1.5210 0.3714 -1.2078 +57870TIP3 OH285216 1.092 7.150 11.484 0.6832 0.9494 -0.0041 +57870TIP3 H185217 1.051 7.065 11.470 -1.7644 2.4521 -3.1387 +57870TIP3 H285218 1.186 7.134 11.471 0.5435 -1.5382 1.4358 +57871TIP3 OH285219 0.201 1.638 12.440 -0.1645 -0.2691 0.6084 +57871TIP3 H185220 0.245 1.573 12.384 -2.4440 -1.5732 0.2200 +57871TIP3 H285221 0.172 1.706 12.380 2.3748 1.3330 1.0370 +57872TIP3 OH285222 2.912 8.444 8.623 0.2365 0.2096 -0.2661 +57872TIP3 H185223 2.957 8.366 8.589 3.9173 2.2605 -0.6790 +57872TIP3 H285224 2.863 8.477 8.547 -1.1729 -1.4726 -0.1519 +57873TIP3 OH285225 4.168 0.608 10.754 -0.0915 0.2257 0.0816 +57873TIP3 H185226 4.249 0.634 10.798 0.2413 -0.7866 0.0852 +57873TIP3 H285227 4.174 0.650 10.668 0.8268 -0.4581 -0.2188 +57874TIP3 OH285228 8.914 2.316 9.310 -0.1655 -0.2436 0.5749 +57874TIP3 H185229 8.939 2.322 9.218 -0.2363 1.6317 0.6407 +57874TIP3 H285230 8.996 2.295 9.355 -0.0476 -0.7634 0.1283 +57875TIP3 OH285231 3.868 6.030 15.039 -0.1243 0.6671 -0.3474 +57875TIP3 H185232 3.951 6.054 15.080 0.4869 1.7134 -2.0617 +57875TIP3 H285233 3.883 6.046 14.946 -1.2156 -2.1376 -1.1119 +57876TIP3 OH285234 0.465 5.468 8.434 -0.4238 -0.4856 -1.0038 +57876TIP3 H185235 0.521 5.506 8.367 0.3042 -0.6401 -0.4955 +57876TIP3 H285236 0.460 5.375 8.410 0.3404 -0.6634 -0.5146 +57877TIP3 OH285237 9.602 5.901 9.021 0.6536 -0.0594 0.6206 +57877TIP3 H185238 9.584 5.807 9.021 0.2551 -0.0181 -1.3555 +57877TIP3 H285239 9.539 5.937 9.084 -1.0923 -0.8171 -0.6192 +57878TIP3 OH285240 10.214 4.727 10.571 -0.0608 -0.0387 0.1527 +57878TIP3 H185241 10.240 4.777 10.493 0.3489 0.9835 0.9286 +57878TIP3 H285242 10.139 4.675 10.542 0.3452 0.0066 -1.0379 +57879TIP3 OH285243 5.233 1.526 15.865 -0.1205 0.1757 0.0252 +57879TIP3 H185244 5.138 1.531 15.854 0.0644 2.7350 -1.0321 +57879TIP3 H285245 5.254 1.598 15.924 1.3502 0.8563 -1.2748 +57880TIP3 OH285246 10.990 5.221 12.442 -0.0238 0.0733 -0.0545 +57880TIP3 H185247 10.940 5.168 12.380 0.8663 -0.0654 -0.6741 +57880TIP3 H285248 10.942 5.304 12.445 -1.9539 -0.9998 1.6228 +57881TIP3 OH285249 0.847 6.127 12.526 0.0604 -0.2603 -0.4825 +57881TIP3 H185250 0.876 6.039 12.502 -1.3621 -0.7963 -0.3204 +57881TIP3 H285251 0.762 6.114 12.567 0.4120 1.0705 0.7592 +57882TIP3 OH285252 2.316 8.142 9.010 -0.3449 -1.0450 -0.5805 +57882TIP3 H185253 2.298 8.068 8.952 -0.2812 -1.1800 -0.4279 +57882TIP3 H285254 2.373 8.199 8.959 -1.1410 -0.6530 -1.0378 +57883TIP3 OH285255 8.991 4.905 21.837 0.1356 -0.1111 0.1449 +57883TIP3 H185256 8.954 4.985 21.799 1.5033 -0.4575 -2.0343 +57883TIP3 H285257 8.938 4.834 21.801 1.3741 -0.4377 -1.0951 +57884TIP3 OH285258 4.208 3.312 11.630 0.0728 -0.4056 0.7413 +57884TIP3 H185259 4.167 3.256 11.696 0.3398 -0.3335 0.9739 +57884TIP3 H285260 4.236 3.389 11.679 -1.3620 0.4783 0.1975 +57885TIP3 OH285261 3.760 1.205 9.543 0.0902 0.4853 -0.2891 +57885TIP3 H185262 3.734 1.144 9.612 -2.2875 1.1479 -0.4941 +57885TIP3 H285263 3.716 1.287 9.567 -0.9442 0.6830 -2.6157 +57886TIP3 OH285264 0.973 7.087 9.658 0.1085 -0.1527 0.2454 +57886TIP3 H185265 0.998 7.159 9.716 -1.2491 1.0140 -0.5218 +57886TIP3 H285266 1.013 7.109 9.574 0.8654 -1.0721 0.3491 +57887TIP3 OH285267 10.247 11.150 9.499 -0.7045 -0.7778 -0.6220 +57887TIP3 H185268 10.230 11.081 9.435 -0.4544 -0.2097 -1.3049 +57887TIP3 H285269 10.255 11.230 9.448 -1.3203 -0.1738 0.1937 +57888TIP3 OH285270 2.312 10.005 3.033 -0.3344 -0.0807 -0.5087 +57888TIP3 H185271 2.223 10.038 3.044 0.2179 1.1350 0.6448 +57888TIP3 H285272 2.361 10.080 2.998 0.0983 -0.9451 -1.7971 +57889TIP3 OH285273 9.945 4.662 14.506 -0.1845 0.3367 0.0602 +57889TIP3 H185274 9.893 4.670 14.426 -0.1506 0.7952 0.0781 +57889TIP3 H285275 9.886 4.692 14.575 0.0167 0.6166 0.1139 +57890TIP3 OH285276 7.587 9.447 4.054 -0.5371 -0.0532 0.5231 +57890TIP3 H185277 7.612 9.531 4.017 2.6967 -1.7619 -1.6004 +57890TIP3 H285278 7.653 9.429 4.120 -1.2135 -0.9381 0.9812 +57891TIP3 OH285279 8.476 9.154 13.950 0.0695 0.6080 -0.6851 +57891TIP3 H185280 8.497 9.067 13.918 0.3900 0.6918 -0.7103 +57891TIP3 H285281 8.432 9.140 14.033 1.1084 0.4547 -0.1526 +57892TIP3 OH285282 10.299 6.352 13.082 0.5153 0.5310 0.0498 +57892TIP3 H185283 10.350 6.283 13.124 1.6953 1.3700 0.0327 +57892TIP3 H285284 10.324 6.433 13.127 -1.7268 0.8372 0.8868 +57893TIP3 OH285285 0.856 8.006 11.654 0.4550 1.2542 0.6856 +57893TIP3 H185286 0.849 7.936 11.719 -1.0089 1.7785 1.1333 +57893TIP3 H285287 0.852 7.961 11.570 0.0407 0.7382 0.9722 +57894TIP3 OH285288 10.119 9.513 21.818 0.1696 -0.7187 0.5904 +57894TIP3 H185289 10.101 9.447 21.884 -0.4862 0.6516 1.8552 +57894TIP3 H285290 10.074 9.482 21.740 0.1212 -1.8896 1.0690 +57895TIP3 OH285291 9.789 7.433 10.316 0.4943 0.7048 0.0195 +57895TIP3 H185292 9.731 7.365 10.281 1.7275 0.4513 -1.6777 +57895TIP3 H285293 9.730 7.499 10.352 -0.7959 -0.2229 -0.3118 +57896TIP3 OH285294 11.229 11.490 9.304 0.4011 -0.5105 0.0045 +57896TIP3 H185295 11.279 11.474 9.384 0.6256 -0.6799 -0.1684 +57896TIP3 H285296 11.294 11.517 9.240 0.5005 -2.1489 -0.6358 +57897TIP3 OH285297 4.728 0.667 14.236 0.3016 -0.0733 -0.2477 +57897TIP3 H185298 4.784 0.592 14.217 -0.7146 -0.6734 -1.0162 +57897TIP3 H285299 4.684 0.686 14.152 1.9039 2.5910 -0.5906 +57898TIP3 OH285300 7.982 2.763 13.177 0.2184 0.4087 0.0212 +57898TIP3 H185301 7.998 2.674 13.147 -0.7133 -0.7916 2.7595 +57898TIP3 H285302 7.903 2.790 13.131 1.0751 0.2752 -1.6055 +57899TIP3 OH285303 7.110 10.047 9.259 -0.0585 0.4768 -0.8191 +57899TIP3 H185304 7.071 9.960 9.269 -2.4758 1.5956 0.2463 +57899TIP3 H285305 7.041 10.101 9.220 0.6863 2.3728 0.3126 +57900TIP3 OH285306 2.556 9.833 10.739 0.5809 0.5679 0.3516 +57900TIP3 H185307 2.512 9.917 10.729 1.4580 0.9960 -0.0113 +57900TIP3 H285308 2.601 9.839 10.823 0.3200 0.3058 0.5115 +57901TIP3 OH285309 10.037 3.929 8.436 0.5694 0.1215 -0.4025 +57901TIP3 H185310 9.974 3.996 8.466 1.8354 0.7454 1.0139 +57901TIP3 H285311 9.998 3.846 8.464 -1.5040 0.0677 -3.0350 +57902TIP3 OH285312 10.048 7.483 9.956 0.1197 0.4105 0.3878 +57902TIP3 H185313 10.041 7.403 10.008 -2.0496 0.3869 0.1308 +57902TIP3 H285314 9.974 7.536 9.984 -0.6342 0.7545 -2.0572 +57903TIP3 OH285315 0.536 4.291 8.655 0.0144 -0.0171 0.1562 +57903TIP3 H185316 0.574 4.259 8.572 0.3058 -0.5444 0.4841 +57903TIP3 H285317 0.525 4.212 8.708 -0.4538 0.2805 0.5137 +57904TIP3 OH285318 0.980 11.045 12.662 -0.2222 -0.2834 0.3834 +57904TIP3 H185319 0.893 11.086 12.656 -0.0410 0.6234 2.8943 +57904TIP3 H285320 1.028 11.080 12.588 -1.4526 0.5703 -0.0450 +57905TIP3 OH285321 0.243 5.080 9.183 0.2951 0.0706 0.3429 +57905TIP3 H185322 0.208 5.126 9.260 0.3377 -1.5059 1.3497 +57905TIP3 H285323 0.165 5.050 9.136 0.2718 -0.2696 0.5962 +57906TIP3 OH285324 9.529 2.023 14.319 0.0004 -0.1297 -0.0703 +57906TIP3 H185325 9.582 2.102 14.305 -1.8156 1.3372 1.0362 +57906TIP3 H285326 9.549 1.968 14.242 3.7175 -0.0857 0.6459 +57907TIP3 OH285327 8.716 8.732 14.006 -0.4271 -0.0778 -0.1918 +57907TIP3 H185328 8.742 8.684 14.085 0.0148 0.8174 0.2179 +57907TIP3 H285329 8.626 8.760 14.023 -0.7252 -0.8352 -0.4756 +57908TIP3 OH285330 6.035 8.284 11.665 -0.2223 0.3243 -0.0557 +57908TIP3 H185331 5.953 8.234 11.667 0.7152 -1.2657 0.8312 +57908TIP3 H285332 6.065 8.276 11.574 -0.5633 0.0872 -0.1511 +57909TIP3 OH285333 3.383 6.973 14.772 -0.1830 0.7392 -0.1030 +57909TIP3 H185334 3.437 6.976 14.851 -0.2380 -0.4316 -0.0071 +57909TIP3 H285335 3.436 6.925 14.709 -0.8576 0.1235 -0.2074 +57910TIP3 OH285336 0.671 2.622 8.899 0.1209 0.5968 0.3131 +57910TIP3 H185337 0.752 2.573 8.917 0.7001 1.7836 1.1367 +57910TIP3 H285338 0.659 2.614 8.804 1.4555 0.7457 0.1011 +57911TIP3 OH285339 5.966 0.412 11.769 -0.1849 0.3690 -0.9108 +57911TIP3 H185340 5.977 0.506 11.781 1.5513 0.1270 -0.2935 +57911TIP3 H285341 5.885 0.403 11.720 -0.7025 2.1503 -0.4373 +57912TIP3 OH285342 10.406 10.759 10.516 -0.4613 0.3025 0.2337 +57912TIP3 H185343 10.424 10.739 10.608 1.7260 1.0412 0.0148 +57912TIP3 H285344 10.429 10.679 10.469 -2.6190 -0.4607 0.3715 +57913TIP3 OH285345 8.504 3.594 14.345 -0.3785 0.5652 0.4997 +57913TIP3 H185346 8.497 3.500 14.326 0.1065 0.3987 1.1062 +57913TIP3 H285347 8.500 3.599 14.441 2.6683 0.8577 0.7081 +57914TIP3 OH285348 4.574 11.257 10.447 0.1137 0.2379 0.0226 +57914TIP3 H185349 4.655 11.287 10.407 0.3144 0.8512 0.8663 +57914TIP3 H285350 4.519 11.229 10.373 0.1436 2.1127 -0.7521 +57915TIP3 OH285351 6.164 11.706 14.880 0.3218 -0.3498 -0.1265 +57915TIP3 H185352 6.125 11.626 14.846 -0.9631 -0.0355 0.5293 +57915TIP3 H285353 6.258 11.696 14.865 0.1861 -1.9670 -0.0525 +57916TIP3 OH285354 1.189 4.361 13.774 0.1753 0.1196 -0.4789 +57916TIP3 H185355 1.174 4.425 13.704 0.4475 0.7809 0.0523 +57916TIP3 H285356 1.171 4.276 13.733 2.1964 0.3110 -1.8890 +57917TIP3 OH285357 11.315 7.375 14.224 -0.0687 0.0998 0.1516 +57917TIP3 H185358 11.248 7.442 14.212 -1.1546 -0.8555 0.6689 +57917TIP3 H285359 11.291 7.306 14.162 -0.2939 -0.7782 1.1798 +57918TIP3 OH285360 1.993 1.641 14.427 0.0264 0.0779 0.4093 +57918TIP3 H185361 1.974 1.560 14.473 -1.4347 -0.3184 -0.8000 +57918TIP3 H285362 1.989 1.618 14.334 0.8395 1.2768 0.0501 +57919TIP3 OH285363 4.008 2.654 13.164 -0.3593 -0.6941 -0.0050 +57919TIP3 H185364 4.069 2.710 13.213 -1.1242 -0.7311 1.0337 +57919TIP3 H285365 3.998 2.576 13.219 2.0312 -2.7559 -2.2098 +57920TIP3 OH285366 10.884 10.800 9.882 -0.5812 0.2945 0.2670 +57920TIP3 H185367 10.878 10.874 9.821 1.4388 0.1378 -0.1972 +57920TIP3 H285368 10.924 10.837 9.960 -0.2238 -0.1612 0.3005 +57921TIP3 OH285369 3.518 9.568 2.489 -0.4103 -0.0072 -0.1238 +57921TIP3 H185370 3.505 9.507 2.416 -1.2975 0.9754 -0.8228 +57921TIP3 H285371 3.450 9.546 2.552 -1.0790 0.6019 -0.6235 +57922TIP3 OH285372 3.233 5.334 9.959 -0.5892 0.0799 -0.3210 +57922TIP3 H185373 3.206 5.290 10.040 -0.1937 -0.5957 -0.5491 +57922TIP3 H285374 3.152 5.370 9.923 -0.7043 0.8296 0.6226 +57923TIP3 OH285375 4.078 11.662 3.019 0.6717 0.4996 -0.4563 +57923TIP3 H185376 4.074 11.611 3.100 -1.2621 0.0559 -0.8007 +57923TIP3 H285377 4.016 11.619 2.960 1.8247 0.9942 -2.0918 +57924TIP3 OH285378 0.716 1.693 7.658 0.1723 0.2998 -0.1825 +57924TIP3 H185379 0.792 1.724 7.608 -0.6807 1.1877 -0.9712 +57924TIP3 H285380 0.653 1.765 7.651 -1.0407 -0.7425 -0.2143 +57925TIP3 OH285381 4.269 0.681 11.630 0.6948 -0.1485 0.0019 +57925TIP3 H185382 4.278 0.649 11.719 0.6400 -4.0368 -1.2154 +57925TIP3 H285383 4.358 0.707 11.604 0.4605 2.6195 1.5545 +57926TIP3 OH285384 5.926 4.762 0.948 -0.1590 -0.4185 -0.1336 +57926TIP3 H185385 5.928 4.750 1.043 -1.0022 1.4852 0.1713 +57926TIP3 H285386 6.018 4.771 0.924 -0.0166 0.9168 0.8001 +57927TIP3 OH285387 4.656 10.654 14.691 -0.1631 0.1552 0.4022 +57927TIP3 H185388 4.631 10.651 14.599 1.7370 -1.4876 -0.1197 +57927TIP3 H285389 4.592 10.598 14.735 -0.1431 -0.3123 -0.1562 +57928TIP3 OH285390 4.233 2.869 12.602 -0.0815 0.1643 -0.1500 +57928TIP3 H185391 4.298 2.902 12.664 -0.3288 1.0777 -0.3601 +57928TIP3 H285392 4.250 2.917 12.521 1.2365 -2.1107 -1.3133 +57929TIP3 OH285393 4.155 9.822 12.634 -0.1037 0.0591 -0.1872 +57929TIP3 H185394 4.154 9.898 12.576 -0.9282 0.9299 0.9292 +57929TIP3 H285395 4.093 9.844 12.703 0.9181 -0.9121 1.0845 +57930TIP3 OH285396 0.586 4.683 13.972 -0.2500 0.2626 0.3478 +57930TIP3 H185397 0.658 4.731 14.015 -0.5855 1.4589 -0.3669 +57930TIP3 H285398 0.523 4.751 13.949 -0.8791 -0.5757 -0.4663 +57931TIP3 OH285399 0.412 10.907 10.288 -0.1533 0.5517 0.0419 +57931TIP3 H185400 0.353 10.945 10.353 -0.8163 0.0284 -0.2360 +57931TIP3 H285401 0.353 10.876 10.218 0.4954 0.5210 -0.4974 +57932TIP3 OH285402 11.516 11.006 21.991 0.1429 0.0605 0.0973 +57932TIP3 H185403 11.555 11.036 22.073 3.6302 2.2186 -2.1023 +57932TIP3 H285404 11.422 11.009 22.007 0.6371 -0.9067 4.3368 +57933TIP3 OH285405 1.483 6.627 11.421 -0.3083 0.2207 -0.4485 +57933TIP3 H185406 1.497 6.537 11.392 0.8081 0.2645 -0.0699 +57933TIP3 H285407 1.569 6.659 11.446 -1.0484 0.4341 2.1426 +57934TIP3 OH285408 10.164 10.196 13.175 -0.1321 0.2366 0.0746 +57934TIP3 H185409 10.143 10.156 13.091 -1.4713 -0.7550 0.8594 +57934TIP3 H285410 10.243 10.248 13.157 -1.1106 1.0923 -2.0952 +57935TIP3 OH285411 11.392 3.954 8.738 -0.8437 -0.2274 0.2262 +57935TIP3 H185412 11.426 3.910 8.660 -0.5809 0.1077 0.1492 +57935TIP3 H285413 11.405 3.890 8.808 1.0384 0.2884 0.4174 +57936TIP3 OH285414 5.087 7.315 20.608 0.2083 0.2799 -0.4886 +57936TIP3 H185415 5.080 7.404 20.574 1.5792 0.8139 0.5177 +57936TIP3 H285416 5.057 7.323 20.699 -0.3967 -0.4572 -0.6197 +57937TIP3 OH285417 1.375 0.380 19.480 0.4544 -0.0625 -0.2696 +57937TIP3 H185418 1.438 0.308 19.485 1.3857 0.7187 -0.3665 +57937TIP3 H285419 1.385 0.415 19.391 -0.2199 -0.0076 -0.3311 +57938TIP3 OH285420 6.924 1.503 1.955 -0.8178 -0.2986 0.7075 +57938TIP3 H185421 6.883 1.424 1.990 -1.0231 0.2374 1.6962 +57938TIP3 H285422 7.018 1.485 1.956 -0.8688 -0.5551 0.8513 +57939TIP3 OH285423 6.008 7.039 1.760 -0.8320 -0.0706 0.7464 +57939TIP3 H185424 6.031 7.045 1.853 1.4076 -1.6644 0.3901 +57939TIP3 H285425 6.068 6.973 1.725 -1.2553 0.8480 -1.9537 +57940TIP3 OH285426 4.747 1.175 10.758 -0.2774 -0.6172 -0.5424 +57940TIP3 H185427 4.657 1.153 10.734 -0.0585 -0.6586 -1.3559 +57940TIP3 H285428 4.790 1.090 10.769 0.5149 -0.6970 -3.4814 +57941TIP3 OH285429 10.306 5.290 14.956 -0.6962 -0.0008 0.5749 +57941TIP3 H185430 10.394 5.287 14.918 0.7889 -0.9940 3.7453 +57941TIP3 H285431 10.265 5.208 14.928 0.5047 -0.8939 1.3179 +57942TIP3 OH285432 11.707 3.553 9.319 -0.5948 0.1313 0.3370 +57942TIP3 H185433 11.747 3.484 9.372 -0.3221 -0.2272 -0.3203 +57942TIP3 H285434 11.641 3.508 9.267 0.4377 0.1121 -1.0220 +57943TIP3 OH285435 3.780 1.724 14.678 0.3959 -0.7512 0.1452 +57943TIP3 H185436 3.780 1.692 14.588 1.0804 -1.2787 0.3229 +57943TIP3 H285437 3.731 1.806 14.674 0.4372 -0.7561 -0.7119 +57944TIP3 OH285438 3.638 9.563 12.154 -0.1184 0.6164 -0.0988 +57944TIP3 H185439 3.563 9.575 12.096 0.9418 -3.3280 -2.7380 +57944TIP3 H285440 3.711 9.604 12.107 0.1866 0.1649 -0.0313 +57945TIP3 OH285441 1.128 8.583 20.337 0.1066 -0.8940 0.0938 +57945TIP3 H185442 1.216 8.558 20.364 0.3924 0.9357 1.0391 +57945TIP3 H285443 1.136 8.675 20.313 -1.4802 -0.7956 -0.1442 +57946TIP3 OH285444 10.924 7.301 14.376 -0.0932 -0.5622 -0.0048 +57946TIP3 H185445 10.833 7.313 14.348 -0.0236 1.1544 0.3824 +57946TIP3 H285446 10.974 7.296 14.295 -0.5576 -2.2196 -0.2466 +57947TIP3 OH285447 11.082 8.527 23.215 -0.0077 0.4396 0.7469 +57947TIP3 H185448 11.108 8.521 23.124 -1.3109 -2.3480 0.4637 +57947TIP3 H285449 11.061 8.620 23.228 0.5745 0.9645 -1.6308 +57948TIP3 OH285450 6.252 5.176 11.419 -0.3089 -0.3727 0.3462 +57948TIP3 H185451 6.199 5.255 11.431 1.5305 1.2463 -1.5917 +57948TIP3 H285452 6.222 5.139 11.336 0.8808 -0.0024 -0.2637 +57949TIP3 OH285453 4.917 0.601 8.691 -0.5656 0.3632 -0.5866 +57949TIP3 H185454 4.857 0.544 8.643 -2.0728 1.0155 0.4505 +57949TIP3 H285455 4.983 0.542 8.727 -0.8386 -0.4354 -1.3677 +57950TIP3 OH285456 8.473 1.310 15.572 0.2095 -0.4154 0.0870 +57950TIP3 H185457 8.416 1.321 15.648 2.9630 -1.6497 2.4966 +57950TIP3 H285458 8.468 1.216 15.552 -0.6979 -0.0665 -1.5246 +57951TIP3 OH285459 0.381 8.882 14.160 -0.1967 -0.2615 -0.2359 +57951TIP3 H185460 0.408 8.816 14.224 -0.3635 0.2803 0.4025 +57951TIP3 H285461 0.423 8.854 14.078 0.7902 -0.4563 0.3140 +57952TIP3 OH285462 7.541 11.394 11.608 -0.0696 -0.8925 -0.6417 +57952TIP3 H185463 7.604 11.409 11.678 -0.6726 0.2847 -0.3135 +57952TIP3 H285464 7.529 11.300 11.605 0.3850 -0.9942 0.4583 +57953TIP3 OH285465 0.486 9.911 21.822 0.4295 0.2673 0.3770 +57953TIP3 H185466 0.465 9.858 21.899 2.2905 -0.5133 0.4110 +57953TIP3 H285467 0.486 9.850 21.749 -0.8440 0.9129 -0.1943 +57954TIP3 OH285468 5.925 0.811 13.743 0.2922 0.0598 -0.5317 +57954TIP3 H185469 5.902 0.816 13.835 -0.9781 -0.4514 -0.8020 +57954TIP3 H285470 5.881 0.886 13.703 1.1344 0.4895 -0.6766 +57955TIP3 OH285471 11.444 0.708 12.064 -0.3324 -0.2332 0.1301 +57955TIP3 H185472 11.389 0.638 12.100 0.4868 0.3103 2.5955 +57955TIP3 H285473 11.456 0.769 12.136 -0.3763 2.1217 -1.7074 +57956TIP3 OH285474 3.849 7.251 9.754 -0.2232 -0.0644 -0.3541 +57956TIP3 H185475 3.817 7.179 9.701 0.3107 -0.1009 -0.6386 +57956TIP3 H285476 3.944 7.250 9.741 -0.2811 1.2264 -1.0463 +57957TIP3 OH285477 7.240 8.816 12.544 0.0767 0.3155 0.8041 +57957TIP3 H185478 7.301 8.752 12.579 0.5520 -0.2553 -0.9697 +57957TIP3 H285479 7.264 8.824 12.452 -1.7870 0.9359 0.3314 +57958TIP3 OH285480 7.141 3.633 9.118 -0.1261 -0.1643 -0.3200 +57958TIP3 H185481 7.056 3.624 9.161 0.2528 -0.4654 0.3906 +57958TIP3 H285482 7.159 3.727 9.119 -0.6222 -0.0594 -0.8253 +57959TIP3 OH285483 1.248 0.441 8.925 -0.2790 -0.2513 0.3868 +57959TIP3 H185484 1.223 0.448 8.832 -1.4265 0.3914 0.7298 +57959TIP3 H285485 1.248 0.347 8.943 -0.3235 -0.3668 -0.1913 +57960TIP3 OH285486 3.565 6.097 9.440 0.1377 -0.7215 -0.4273 +57960TIP3 H185487 3.610 6.149 9.506 -0.1865 -0.4246 -0.4375 +57960TIP3 H285488 3.629 6.086 9.370 -0.3588 1.2513 -1.2588 +57961TIP3 OH285489 3.694 2.625 8.468 0.1778 -0.5495 0.0079 +57961TIP3 H185490 3.669 2.597 8.381 -4.3227 1.7818 0.2557 +57961TIP3 H285491 3.708 2.719 8.460 1.9882 -0.6202 1.4922 +57962TIP3 OH285492 8.113 2.741 13.678 -0.1212 -0.0951 -0.4048 +57962TIP3 H185493 8.112 2.651 13.647 1.3020 0.0455 -0.9092 +57962TIP3 H285494 8.025 2.755 13.714 -0.1996 -1.8384 0.1641 +57963TIP3 OH285495 1.162 3.998 14.971 -0.7000 -0.0973 0.1111 +57963TIP3 H185496 1.207 3.999 15.056 1.1104 0.6843 -0.8098 +57963TIP3 H285497 1.071 4.020 14.992 -0.2526 0.2657 1.8178 +57964TIP3 OH285498 4.230 0.975 12.218 0.1151 0.2137 -0.2010 +57964TIP3 H185499 4.144 1.007 12.245 0.5022 0.1763 1.1777 +57964TIP3 H285500 4.290 1.045 12.243 0.7824 -0.8489 1.3541 +57965TIP3 OH285501 2.467 5.056 14.445 0.0958 0.3884 0.0732 +57965TIP3 H185502 2.422 5.132 14.409 -0.4848 -0.5977 -1.3996 +57965TIP3 H285503 2.403 5.017 14.505 1.0570 2.0234 2.3018 +57966TIP3 OH285504 11.434 1.881 14.979 0.3455 -0.5381 -0.1585 +57966TIP3 H185505 11.399 1.922 15.058 -2.5727 -1.4107 -0.8934 +57966TIP3 H285506 11.468 1.796 15.009 0.6353 -0.2520 0.3543 +57967TIP3 OH285507 1.810 4.741 11.649 -0.3789 0.0138 0.2217 +57967TIP3 H185508 1.829 4.803 11.719 -2.1649 -0.4857 1.2269 +57967TIP3 H285509 1.895 4.713 11.617 0.4653 1.2302 1.3105 +57968TIP3 OH285510 1.969 4.741 8.035 -0.4815 0.4570 0.0390 +57968TIP3 H185511 1.991 4.650 8.019 1.0412 0.8987 -0.6275 +57968TIP3 H285512 1.957 4.779 7.948 2.7386 1.7059 -0.0097 +57969TIP3 OH285513 11.567 9.601 2.602 0.1836 0.3359 -0.0305 +57969TIP3 H185514 11.564 9.506 2.617 -0.5689 -0.1798 -2.8156 +57969TIP3 H285515 11.658 9.625 2.618 0.6154 -1.0609 -0.2938 +57970TIP3 OH285516 1.711 7.184 10.225 -0.0376 -1.1225 0.4078 +57970TIP3 H185517 1.672 7.166 10.140 -0.0724 0.8529 -0.0528 +57970TIP3 H285518 1.650 7.246 10.266 1.3161 0.0363 0.7311 +57971TIP3 OH285519 0.023 0.154 19.964 0.2891 -0.3315 0.7011 +57971TIP3 H185520 -0.012 0.226 19.912 3.7381 0.3887 -0.9162 +57971TIP3 H285521 0.061 0.094 19.900 -0.0237 -2.2257 2.1728 +57972TIP3 OH285522 1.304 1.520 12.484 -0.3904 -0.0524 -0.0468 +57972TIP3 H185523 1.247 1.452 12.519 -0.3060 -0.5581 -0.8762 +57972TIP3 H285524 1.245 1.592 12.462 -0.8152 -0.8300 -1.5379 +57973TIP3 OH285525 6.263 9.322 14.621 0.1221 0.1041 0.2534 +57973TIP3 H185526 6.188 9.274 14.585 0.5494 -0.9766 0.7371 +57973TIP3 H285527 6.224 9.380 14.686 -0.2226 -1.3460 1.4118 +57974TIP3 OH285528 6.952 3.267 23.500 0.5591 0.3453 0.4836 +57974TIP3 H185529 6.911 3.256 23.414 0.8926 -0.1276 0.3817 +57974TIP3 H285530 6.897 3.331 23.545 1.2805 1.8008 -0.6606 +57975TIP3 OH285531 5.499 11.614 13.871 -0.1012 -0.1462 -0.0518 +57975TIP3 H185532 5.581 11.596 13.918 0.7759 1.3412 -0.9269 +57975TIP3 H285533 5.431 11.574 13.925 1.2064 -1.5621 0.6249 +57976TIP3 OH285534 9.384 4.059 14.503 0.2550 -0.2734 0.0477 +57976TIP3 H185535 9.430 4.088 14.424 -0.7295 3.0906 0.5380 +57976TIP3 H285536 9.304 4.018 14.470 -0.1536 1.1113 -0.7645 +57977TIP3 OH285537 9.232 3.408 10.425 -0.3945 0.2153 0.2511 +57977TIP3 H185538 9.273 3.476 10.477 0.6971 0.0064 -0.2923 +57977TIP3 H285539 9.293 3.334 10.429 -0.4246 0.0887 -1.0512 +57978TIP3 OH285540 2.821 0.211 12.976 1.2489 -0.1591 0.0850 +57978TIP3 H185541 2.887 0.184 12.912 0.4539 1.2240 -1.4254 +57978TIP3 H285542 2.762 0.269 12.926 0.0673 0.2662 1.8677 +57979TIP3 OH285543 7.388 1.676 7.724 -0.2099 0.0916 -0.2957 +57979TIP3 H185544 7.297 1.702 7.739 -0.4022 -1.4267 1.6637 +57979TIP3 H285545 7.439 1.754 7.747 -0.9828 0.7025 -0.6217 +57980TIP3 OH285546 3.682 7.038 13.252 -0.2637 -0.1425 -0.6388 +57980TIP3 H185547 3.695 6.952 13.292 -1.5030 1.1135 2.7835 +57980TIP3 H285548 3.587 7.046 13.243 -0.0847 0.2345 -2.6028 +57981TIP3 OH285549 7.586 1.600 9.780 0.0892 -0.0983 -0.0684 +57981TIP3 H185550 7.645 1.525 9.785 -1.2516 -1.1437 0.7109 +57981TIP3 H285551 7.644 1.675 9.771 1.4879 -1.1769 -0.4380 +57982TIP3 OH285552 6.823 5.463 10.646 -0.0106 0.4524 -0.1313 +57982TIP3 H185553 6.822 5.385 10.700 2.0170 1.3233 1.3061 +57982TIP3 H285554 6.782 5.437 10.564 -0.8237 -1.6389 0.8863 +57983TIP3 OH285555 6.513 2.426 8.362 0.1337 0.1968 0.7038 +57983TIP3 H185556 6.502 2.388 8.449 1.8743 0.2375 0.9705 +57983TIP3 H285557 6.607 2.442 8.354 -0.0345 0.5142 -1.0591 +57984TIP3 OH285558 4.092 6.212 14.567 -0.0332 0.2518 0.5180 +57984TIP3 H185559 4.110 6.233 14.658 -1.1681 -1.3448 1.1597 +57984TIP3 H285560 4.178 6.201 14.527 0.4951 -0.9200 1.8853 +57985TIP3 OH285561 5.574 3.115 9.327 -0.4713 -0.2222 -0.1255 +57985TIP3 H185562 5.597 3.066 9.248 0.1062 0.9955 -0.7488 +57985TIP3 H285563 5.493 3.160 9.304 -0.0700 0.4801 -0.2034 +57986TIP3 OH285564 1.237 8.653 12.748 0.0013 -0.7297 0.0479 +57986TIP3 H185565 1.298 8.590 12.787 -0.4548 -1.2263 -0.0287 +57986TIP3 H285566 1.151 8.615 12.763 -0.2569 -0.3047 -0.3359 +57987TIP3 OH285567 7.016 10.076 8.940 -0.4414 -0.1087 0.3336 +57987TIP3 H185568 6.978 10.126 9.012 -1.1233 0.8416 -0.6602 +57987TIP3 H285569 6.975 9.990 8.947 -0.3801 -0.0840 1.1539 +57988TIP3 OH285570 7.825 0.849 8.136 -0.1422 -0.0981 -0.2181 +57988TIP3 H185571 7.774 0.822 8.060 0.4381 0.4157 -0.8029 +57988TIP3 H285572 7.915 0.851 8.105 -0.1789 3.0578 -0.4103 +57989TIP3 OH285573 3.054 0.785 12.683 0.5224 -0.9440 0.2950 +57989TIP3 H185574 3.045 0.821 12.772 1.8453 0.0055 0.0763 +57989TIP3 H285575 3.120 0.840 12.642 1.9459 -3.0738 -0.4086 +57990TIP3 OH285576 9.221 5.644 8.751 0.2787 0.6321 -0.1058 +57990TIP3 H185577 9.178 5.567 8.787 0.1671 0.6636 -0.1722 +57990TIP3 H285578 9.300 5.611 8.709 -0.8828 0.2262 -2.1503 +57991TIP3 OH285579 11.520 1.889 10.065 0.0015 0.0042 -0.0066 +57991TIP3 H185580 11.566 1.914 10.145 -0.2921 2.0497 -0.4292 +57991TIP3 H285581 11.458 1.822 10.093 1.3148 -0.8071 1.0711 +57992TIP3 OH285582 9.420 10.659 11.145 -0.6877 0.1323 0.2162 +57992TIP3 H185583 9.446 10.731 11.087 -0.0489 1.0096 1.5503 +57992TIP3 H285584 9.362 10.699 11.209 -0.5155 -0.5917 0.8338 +57993TIP3 OH285585 2.952 9.408 14.490 0.7134 -0.5064 0.4282 +57993TIP3 H185586 2.875 9.352 14.474 1.2422 -0.8893 -0.8946 +57993TIP3 H285587 2.916 9.485 14.534 -0.2418 -1.2378 0.9885 +57994TIP3 OH285588 2.489 0.007 12.844 0.1189 -0.0398 0.1682 +57994TIP3 H185589 2.455 0.093 12.819 0.7221 0.1093 -0.1597 +57994TIP3 H285590 2.535 -0.024 12.766 1.3485 0.0859 0.8084 +57995TIP3 OH285591 9.080 6.767 14.052 -0.0291 0.1487 0.1152 +57995TIP3 H185592 9.050 6.787 13.963 0.8974 1.3203 0.0423 +57995TIP3 H285593 9.164 6.812 14.059 0.6579 -1.2302 1.0642 +57996TIP3 OH285594 10.965 5.605 12.168 -0.0212 0.2364 -0.0323 +57996TIP3 H185595 10.941 5.550 12.242 0.4828 0.5907 0.3985 +57996TIP3 H285596 11.011 5.546 12.108 0.0791 0.0784 0.2016 +57997TIP3 OH285597 7.070 11.315 14.524 -0.0894 0.2282 0.8538 +57997TIP3 H185598 7.136 11.247 14.512 1.1453 1.3244 1.2391 +57997TIP3 H285599 7.048 11.342 14.435 0.7033 0.5108 0.7323 +57998TIP3 OH285600 2.751 6.396 15.468 0.0129 0.7030 0.1509 +57998TIP3 H185601 2.818 6.439 15.521 0.0068 0.3499 0.4466 +57998TIP3 H285602 2.669 6.436 15.497 -0.1455 -0.5014 1.4393 +57999TIP3 OH285603 5.494 3.500 8.985 0.1860 -0.8042 0.7914 +57999TIP3 H185604 5.399 3.498 8.997 -0.0060 -1.6263 -0.6384 +57999TIP3 H285605 5.516 3.593 8.989 -0.9508 -0.4222 -0.5357 +58000TIP3 OH285606 2.410 0.140 10.889 0.1997 -0.9270 0.0871 +58000TIP3 H185607 2.356 0.064 10.868 0.6704 -1.3718 0.4666 +58000TIP3 H285608 2.410 0.192 10.809 -0.2829 -1.2252 -0.1148 +58001TIP3 OH285609 4.105 9.996 14.453 0.0748 -0.5217 0.2031 +58001TIP3 H185610 4.027 9.956 14.414 -0.1803 1.2453 -1.2647 +58001TIP3 H285611 4.109 10.083 14.413 1.4699 0.3303 2.0477 +58002TIP3 OH285612 7.272 4.114 9.003 -0.4729 -0.3549 -0.0329 +58002TIP3 H185613 7.228 4.183 8.953 -0.6992 -0.5427 -0.0975 +58002TIP3 H285614 7.316 4.160 9.074 -0.8178 -0.1651 0.0618 +58003TIP3 OH285615 5.119 10.781 10.229 0.8903 -0.0725 0.0470 +58003TIP3 H185616 5.181 10.715 10.258 2.2179 1.8046 1.7975 +58003TIP3 H285617 5.060 10.794 10.303 0.2495 0.2475 -0.5026 +58004TIP3 OH285618 1.912 10.315 9.098 -0.0237 -0.0557 0.2863 +58004TIP3 H185619 1.851 10.241 9.100 -1.3268 0.9598 -0.2035 +58004TIP3 H285620 1.892 10.360 9.016 2.1004 -0.2238 -0.3949 +58005TIP3 OH285621 5.976 2.061 21.743 -0.2156 -0.1962 0.6271 +58005TIP3 H185622 6.001 2.015 21.823 -0.0016 -1.1901 0.0193 +58005TIP3 H285623 5.962 1.990 21.679 -0.8505 0.5482 -0.0767 +58006TIP3 OH285624 1.363 8.928 10.333 0.1110 0.1133 0.1750 +58006TIP3 H185625 1.427 8.861 10.357 1.2739 1.5745 1.2880 +58006TIP3 H285626 1.279 8.893 10.365 0.4652 -1.3655 -0.4265 +58007TIP3 OH285627 8.798 1.389 13.467 -0.4840 -0.3242 0.1067 +58007TIP3 H185628 8.750 1.411 13.547 -1.6975 1.1240 -0.9867 +58007TIP3 H285629 8.863 1.458 13.459 0.2341 -0.9602 0.2795 +58008TIP3 OH285630 0.478 3.783 12.657 0.1196 0.0207 -0.1876 +58008TIP3 H185631 0.468 3.844 12.583 0.8076 -1.6264 -1.7284 +58008TIP3 H285632 0.397 3.733 12.657 0.9025 -1.3006 -1.1381 +58009TIP3 OH285633 6.620 1.200 13.012 -0.3794 -0.2788 -0.2673 +58009TIP3 H185634 6.555 1.178 12.946 -0.1561 -0.4511 -0.4326 +58009TIP3 H285635 6.569 1.229 13.088 -0.6668 -0.9924 -0.1819 +58010TIP3 OH285636 0.467 4.706 10.850 -0.2543 -0.2274 0.4232 +58010TIP3 H185637 0.557 4.676 10.861 0.4221 1.8065 0.8181 +58010TIP3 H285638 0.429 4.645 10.786 0.4707 -2.8688 2.3674 +58011TIP3 OH285639 7.484 6.669 13.901 0.0853 0.3068 0.0195 +58011TIP3 H185640 7.578 6.648 13.908 0.0484 -0.0071 -0.3701 +58011TIP3 H285641 7.480 6.739 13.836 -0.0438 -0.4275 -0.7766 +58012TIP3 OH285642 3.897 3.712 11.845 0.5901 -0.1412 -0.7567 +58012TIP3 H185643 3.976 3.673 11.883 -0.3029 -2.0111 -0.6943 +58012TIP3 H285644 3.828 3.695 11.910 -0.4032 -1.0169 -1.9804 +58013TIP3 OH285645 3.621 2.478 14.138 0.1745 -0.0254 -0.2218 +58013TIP3 H185646 3.547 2.418 14.124 1.2508 -1.6823 0.7675 +58013TIP3 H285647 3.606 2.550 14.078 -2.8788 0.2995 0.7704 +58014TIP3 OH285648 8.356 5.639 3.364 -0.3464 0.1220 0.4896 +58014TIP3 H185649 8.366 5.551 3.401 0.7099 0.2920 0.6602 +58014TIP3 H285650 8.305 5.627 3.285 0.9442 -0.8652 -0.2336 +58015TIP3 OH285651 0.504 5.701 8.597 -0.4933 -0.9367 0.4497 +58015TIP3 H185652 0.443 5.627 8.594 -1.7753 0.0829 0.2485 +58015TIP3 H285653 0.466 5.766 8.536 1.3970 -0.6923 -0.5615 +58016TIP3 OH285654 4.878 0.848 14.366 -0.5265 0.4445 0.0164 +58016TIP3 H185655 4.957 0.795 14.364 1.2810 2.9676 -1.2228 +58016TIP3 H285656 4.813 0.796 14.319 0.3317 -1.6841 1.0373 +58017TIP3 OH285657 10.120 2.323 10.288 0.0298 -0.2965 0.1048 +58017TIP3 H185658 10.142 2.406 10.330 -0.1235 -0.5842 0.7675 +58017TIP3 H285659 10.196 2.267 10.303 -0.3627 -0.6728 0.7428 +58018TIP3 OH285660 6.778 0.410 2.670 0.2773 0.1775 0.1526 +58018TIP3 H185661 6.738 0.410 2.757 0.0980 1.1099 0.0740 +58018TIP3 H285662 6.872 0.399 2.687 0.1349 -0.7918 0.3959 +58019TIP3 OH285663 4.880 0.459 14.200 -1.2251 0.2239 -0.0763 +58019TIP3 H185664 4.895 0.434 14.109 -0.1489 -0.7321 0.3279 +58019TIP3 H285665 4.917 0.386 14.251 1.7831 2.4196 1.1955 +58020TIP3 OH285666 9.210 4.410 20.473 -0.2605 -0.1323 -0.1504 +58020TIP3 H185667 9.262 4.412 20.553 0.9152 -1.5107 -0.8333 +58020TIP3 H285668 9.119 4.405 20.503 0.1750 -0.9082 1.0997 +58021TIP3 OH285669 10.835 10.939 13.271 0.5897 0.3451 -0.0505 +58021TIP3 H185670 10.796 11.023 13.296 -0.4557 -0.3312 0.6346 +58021TIP3 H285671 10.900 10.921 13.338 -0.1135 -0.0221 0.5390 +58022TIP3 OH285672 0.219 7.740 14.713 0.4331 0.3443 0.0500 +58022TIP3 H185673 0.236 7.768 14.623 -0.0949 -0.8692 -0.4635 +58022TIP3 H285674 0.273 7.661 14.723 1.1021 0.9242 1.0785 +58023TIP3 OH285675 8.688 6.347 8.561 0.2006 -0.4109 0.1422 +58023TIP3 H185676 8.754 6.416 8.561 -0.1136 -0.1052 0.2386 +58023TIP3 H285677 8.729 6.275 8.515 1.6331 -1.2347 2.5165 +58024TIP3 OH285678 8.323 6.838 15.147 -0.1787 -0.1644 0.1504 +58024TIP3 H185679 8.354 6.820 15.058 1.6418 -0.1994 0.7460 +58024TIP3 H285680 8.291 6.754 15.179 0.9938 -0.6268 0.1786 +58025TIP3 OH285681 6.687 3.747 14.027 0.3320 0.1364 -0.0792 +58025TIP3 H185682 6.630 3.671 14.014 -0.1073 0.5927 -0.9041 +58025TIP3 H285683 6.639 3.820 13.988 0.9219 0.7693 0.3572 +58026TIP3 OH285684 0.427 3.660 11.669 0.0743 0.0350 0.3982 +58026TIP3 H185685 0.405 3.571 11.643 1.4527 -0.2919 0.2655 +58026TIP3 H285686 0.519 3.655 11.696 -0.0683 1.2443 1.1998 +58027TIP3 OH285687 8.739 4.142 20.796 -0.4063 0.2326 0.4746 +58027TIP3 H185688 8.647 4.132 20.774 -0.5188 -0.1513 1.0839 +58027TIP3 H285689 8.786 4.120 20.716 -0.8700 1.7295 -0.2403 +58028TIP3 OH285690 2.500 2.390 10.238 -0.2155 0.6358 0.0293 +58028TIP3 H185691 2.426 2.428 10.285 0.0378 0.4952 0.5464 +58028TIP3 H285692 2.575 2.444 10.264 -0.2437 1.2641 -1.0773 +58029TIP3 OH285693 10.754 10.575 12.484 0.4961 -0.3427 -0.5547 +58029TIP3 H185694 10.759 10.636 12.557 1.4675 -0.1871 -0.7333 +58029TIP3 H285695 10.681 10.605 12.431 -0.6311 -0.8259 0.6741 +58030TIP3 OH285696 6.430 6.134 9.160 -0.1758 -0.1240 -0.7120 +58030TIP3 H185697 6.458 6.143 9.251 -1.7395 -1.5612 -0.0296 +58030TIP3 H285698 6.509 6.152 9.109 1.0677 -0.5455 0.9739 +58031TIP3 OH285699 0.082 2.095 10.022 0.1486 -0.6319 -0.2681 +58031TIP3 H185700 0.119 2.017 10.063 1.0840 0.6856 1.5504 +58031TIP3 H285701 0.057 2.067 9.934 0.6052 -2.9131 0.2674 +58032TIP3 OH285702 9.465 8.140 15.755 0.0779 0.1314 0.0531 +58032TIP3 H185703 9.426 8.207 15.700 -0.4401 0.1047 0.3782 +58032TIP3 H285704 9.493 8.186 15.834 -1.5636 -0.2283 0.8986 +58033TIP3 OH285705 4.581 8.568 11.442 0.0795 0.3572 0.1977 +58033TIP3 H185706 4.585 8.604 11.530 -0.6894 -1.1018 0.8649 +58033TIP3 H285707 4.488 8.565 11.421 0.2344 0.3475 -0.5304 +58034TIP3 OH285708 2.794 7.796 19.895 0.3753 -0.3030 -0.0257 +58034TIP3 H185709 2.831 7.830 19.977 -0.3153 2.1558 -0.6255 +58034TIP3 H285710 2.870 7.767 19.844 1.0606 0.4124 0.5558 +58035TIP3 OH285711 5.743 11.419 1.352 0.0790 0.0467 -0.3725 +58035TIP3 H185712 5.713 11.332 1.325 0.4990 0.3412 -1.9221 +58035TIP3 H285713 5.837 11.418 1.334 0.3220 0.4011 0.8186 +58036TIP3 OH285714 11.593 9.237 9.518 -0.1064 -0.1820 -0.5884 +58036TIP3 H185715 11.537 9.271 9.448 0.1951 1.7645 0.0321 +58036TIP3 H285716 11.652 9.176 9.474 -1.1297 -0.4122 -1.6885 +58037TIP3 OH285717 11.034 9.474 15.207 0.2346 -0.3293 -0.0029 +58037TIP3 H185718 11.069 9.409 15.268 0.7310 0.8117 0.9680 +58037TIP3 H285719 10.943 9.487 15.235 -0.2277 -1.4222 -0.9241 +58038TIP3 OH285720 1.112 9.794 13.272 -0.1113 0.2886 -0.4084 +58038TIP3 H185721 1.122 9.889 13.267 0.4186 0.2157 -0.8053 +58038TIP3 H285722 1.102 9.776 13.366 -0.7004 0.7790 -0.3707 +58039TIP3 OH285723 7.072 6.118 13.115 0.5268 -0.1533 0.1995 +58039TIP3 H185724 6.990 6.105 13.163 0.1326 -0.4125 -0.5250 +58039TIP3 H285725 7.111 6.196 13.155 -0.7078 0.7395 -0.2854 +58040TIP3 OH285726 3.831 3.842 9.347 0.4675 0.0334 -0.2754 +58040TIP3 H185727 3.885 3.857 9.269 -0.2968 0.4797 -0.7390 +58040TIP3 H285728 3.741 3.843 9.314 0.1159 0.5356 0.6516 +58041TIP3 OH285729 0.711 8.091 10.224 0.9083 -0.0208 0.2367 +58041TIP3 H185730 0.765 8.138 10.288 1.9216 -1.9099 0.8494 +58041TIP3 H285731 0.683 8.012 10.270 -1.5302 0.3644 -0.4387 +58042TIP3 OH285732 1.488 7.004 20.572 -0.2261 0.7518 0.1753 +58042TIP3 H185733 1.409 7.050 20.602 0.8668 2.9104 -0.0021 +58042TIP3 H285734 1.537 6.987 20.652 -0.8080 -0.5341 0.2785 +58043TIP3 OH285735 8.915 4.077 14.849 0.0830 -0.1454 0.3192 +58043TIP3 H185736 8.885 4.077 14.758 1.7001 0.9051 -0.2617 +58043TIP3 H285737 8.835 4.066 14.900 -0.7394 -2.0934 -1.2287 +58044TIP3 OH285738 10.183 0.264 19.958 -0.0501 -0.1272 -0.1479 +58044TIP3 H185739 10.190 0.345 20.009 0.1210 0.0875 -0.5114 +58044TIP3 H285740 10.095 0.267 19.920 -0.1700 -0.2775 0.1166 +58045TIP3 OH285741 1.148 1.822 7.671 -0.2397 -0.2175 0.1568 +58045TIP3 H185742 1.243 1.816 7.665 -0.2344 0.3522 -0.4723 +58045TIP3 H285743 1.115 1.788 7.588 -0.5780 -0.2028 0.2801 +58046TIP3 OH285744 9.293 7.502 11.907 0.5292 0.2298 -0.2687 +58046TIP3 H185745 9.283 7.407 11.897 4.4369 -0.3904 0.0477 +58046TIP3 H285746 9.218 7.539 11.861 -0.6966 -2.9896 -1.1414 +58047TIP3 OH285747 10.753 3.075 10.925 0.0357 -0.7772 0.5629 +58047TIP3 H185748 10.844 3.092 10.947 0.6728 -0.9520 -1.6890 +58047TIP3 H285749 10.704 3.142 10.973 1.4634 0.1386 0.8025 +58048TIP3 OH285750 0.954 4.725 14.782 0.2675 0.1532 0.4109 +58048TIP3 H185751 1.034 4.742 14.831 0.1580 -2.3106 1.5794 +58048TIP3 H285752 0.902 4.669 14.839 -1.0184 -0.7138 -1.4945 +58049TIP3 OH285753 6.186 5.312 9.944 0.1259 -0.2643 -0.4647 +58049TIP3 H185754 6.251 5.370 9.984 -0.1505 0.4961 -1.0931 +58049TIP3 H285755 6.131 5.370 9.891 0.1928 -1.1650 -1.5670 +58050TIP3 OH285756 6.622 9.972 2.216 0.7320 0.0165 -0.2843 +58050TIP3 H185757 6.545 10.009 2.260 0.2265 -0.1654 -1.0048 +58050TIP3 H285758 6.600 9.880 2.205 1.0392 -0.0250 -0.5342 +58051TIP3 OH285759 3.423 9.537 14.482 0.0039 -0.6918 0.3601 +58051TIP3 H185760 3.346 9.519 14.534 0.5621 -0.9709 1.1080 +58051TIP3 H285761 3.470 9.605 14.530 -1.0357 1.3827 -1.3809 +58052TIP3 OH285762 5.597 7.047 9.935 0.3103 0.4820 -0.2678 +58052TIP3 H185763 5.513 7.030 9.976 1.0356 0.8129 1.4198 +58052TIP3 H285764 5.614 7.140 9.952 0.9579 0.4550 -0.7043 +58053TIP3 OH285765 10.219 3.829 11.065 0.2037 0.3774 -0.3002 +58053TIP3 H185766 10.135 3.853 11.024 0.7783 2.2860 -0.4775 +58053TIP3 H285767 10.252 3.757 11.011 -1.6508 -0.9705 0.2551 +58054TIP3 OH285768 7.265 6.791 15.061 -0.0174 0.2217 -0.2765 +58054TIP3 H185769 7.222 6.749 15.135 0.4493 0.8364 0.3592 +58054TIP3 H285770 7.205 6.862 15.036 -0.9480 -0.9625 -1.5394 +58055TIP3 OH285771 6.647 11.151 10.483 0.3049 0.3568 0.3228 +58055TIP3 H185772 6.681 11.090 10.548 1.4620 0.2352 -0.3853 +58055TIP3 H285773 6.604 11.096 10.418 -1.8875 0.5385 1.5144 +58056TIP3 OH285774 6.531 10.510 7.954 0.1033 -0.0795 0.0656 +58056TIP3 H185775 6.566 10.503 7.865 -1.3455 -0.3173 -0.5042 +58056TIP3 H285776 6.441 10.539 7.942 0.2934 1.2056 1.5349 +58057TIP3 OH285777 6.712 10.067 9.289 0.4678 -0.7556 -0.8450 +58057TIP3 H185778 6.640 10.024 9.243 0.0676 -0.1987 -0.7512 +58057TIP3 H285779 6.706 10.035 9.379 0.1512 -0.4917 -0.7687 +58058TIP3 OH285780 11.246 4.062 0.732 0.2470 0.3726 -0.0620 +58058TIP3 H185781 11.260 4.120 0.657 0.6851 -0.1784 -0.4199 +58058TIP3 H285782 11.327 4.069 0.783 -0.0298 0.7072 0.3396 +58059TIP3 OH285783 8.236 6.719 12.029 -0.2954 0.4303 0.4951 +58059TIP3 H185784 8.254 6.806 12.064 1.0655 -0.5823 2.5172 +58059TIP3 H285785 8.314 6.696 11.980 0.2539 -0.4395 1.7289 +58060TIP3 OH285786 11.388 6.284 10.197 -0.0176 -0.3531 0.5365 +58060TIP3 H185787 11.341 6.356 10.239 -0.6308 -0.2561 -0.2846 +58060TIP3 H285788 11.441 6.327 10.130 2.0530 -0.3467 2.0859 +58061TIP3 OH285789 7.839 2.998 14.401 0.3185 -0.2071 -0.3843 +58061TIP3 H185790 7.930 2.980 14.422 -0.0367 -0.2547 1.2804 +58061TIP3 H285791 7.799 2.911 14.389 0.3296 -0.2132 -0.3766 +58062TIP3 OH285792 10.630 2.983 2.402 -0.1615 0.4898 -0.4287 +58062TIP3 H185793 10.638 3.009 2.310 0.3812 0.2218 -0.4673 +58062TIP3 H285794 10.582 2.900 2.399 0.3354 0.1980 -0.5252 +58063TIP3 OH285795 0.789 7.055 14.402 0.1049 0.1659 0.1577 +58063TIP3 H185796 0.756 7.019 14.320 0.6976 -1.5579 0.6203 +58063TIP3 H285797 0.835 6.981 14.443 0.3280 1.1514 1.7538 +58064TIP3 OH285798 6.577 0.118 12.929 -0.1878 -0.4232 -0.8214 +58064TIP3 H185799 6.521 0.167 12.989 -1.4103 -0.3841 -1.9241 +58064TIP3 H285800 6.647 0.179 12.906 0.4859 -0.5508 0.7652 +58065TIP3 OH285801 10.305 11.487 13.232 0.0653 0.1260 0.3139 +58065TIP3 H185802 10.261 11.471 13.148 -0.9565 1.8635 0.4679 +58065TIP3 H285803 10.365 11.560 13.215 -1.8633 2.1459 1.5373 +58066TIP3 OH285804 4.871 11.220 0.796 0.4514 0.1158 -0.0744 +58066TIP3 H185805 4.855 11.307 0.759 -0.9588 0.5761 1.5314 +58066TIP3 H285806 4.789 11.196 0.838 0.6117 -2.2789 -0.9784 +58067TIP3 OH285807 9.748 6.537 14.656 0.4960 -0.0498 -0.0284 +58067TIP3 H185808 9.744 6.442 14.667 0.5276 -0.1305 -0.6678 +58067TIP3 H285809 9.686 6.555 14.585 1.7186 0.1996 -1.0885 +58068TIP3 OH285810 10.039 2.588 11.751 -0.2486 0.3679 -0.6183 +58068TIP3 H185811 10.064 2.552 11.666 -0.6001 -1.3355 -0.0493 +58068TIP3 H285812 10.103 2.658 11.767 1.8468 -1.3607 -0.8876 +58069TIP3 OH285813 9.841 1.656 9.056 -0.5301 -0.1446 0.0717 +58069TIP3 H185814 9.853 1.748 9.034 -1.3623 0.2142 1.0372 +58069TIP3 H285815 9.811 1.657 9.147 0.7587 -1.4467 0.5322 +58070TIP3 OH285816 4.726 6.288 14.263 0.5326 -0.1963 0.0057 +58070TIP3 H185817 4.686 6.304 14.177 0.5234 -0.3514 -0.0197 +58070TIP3 H285818 4.670 6.335 14.325 1.2685 1.0250 -0.2014 +58071TIP3 OH285819 9.212 2.410 3.415 -0.4699 0.2005 0.4299 +58071TIP3 H185820 9.161 2.371 3.344 -0.2377 0.0825 0.3254 +58071TIP3 H285821 9.147 2.447 3.474 -0.6835 -0.0730 0.3695 +58072TIP3 OH285822 2.126 0.657 8.779 0.0251 0.4285 -0.0921 +58072TIP3 H185823 2.057 0.691 8.836 -0.3317 0.2879 -0.4412 +58072TIP3 H285824 2.089 0.578 8.741 0.3435 0.4097 -0.3642 +58073TIP3 OH285825 0.233 2.720 9.152 0.1935 -0.3580 -0.2082 +58073TIP3 H185826 0.267 2.673 9.076 -0.5386 1.3735 -1.6704 +58073TIP3 H285827 0.309 2.764 9.190 0.4240 -0.5761 -0.4146 +58074TIP3 OH285828 0.700 10.370 10.122 0.4502 0.2550 -0.1169 +58074TIP3 H185829 0.754 10.414 10.188 0.5389 0.2288 -0.1723 +58074TIP3 H285830 0.760 10.352 10.050 0.2952 0.5052 -0.3075 +58075TIP3 OH285831 0.709 7.677 12.594 0.0004 -0.0684 -0.4611 +58075TIP3 H185832 0.797 7.659 12.627 -0.5415 -0.9159 0.5947 +58075TIP3 H285833 0.651 7.637 12.659 -1.1945 1.5847 -0.4396 +58076TIP3 OH285834 1.231 8.690 21.961 0.2908 -0.1757 -0.1133 +58076TIP3 H185835 1.322 8.670 21.941 0.2512 -3.1554 2.0019 +58076TIP3 H285836 1.231 8.783 21.982 3.0425 -0.2607 0.6848 +58077TIP3 OH285837 11.512 10.696 10.000 0.3338 0.1026 -0.0756 +58077TIP3 H185838 11.538 10.767 10.059 0.6885 -1.2109 1.4013 +58077TIP3 H285839 11.584 10.634 10.004 -0.9857 -1.4603 0.5354 +58078TIP3 OH285840 4.617 5.070 22.631 -0.6662 -0.0548 -0.6728 +58078TIP3 H185841 4.608 5.091 22.724 -0.7255 -2.0439 -0.1943 +58078TIP3 H285842 4.532 5.035 22.606 -0.7237 0.6678 -1.5628 +58079TIP3 OH285843 2.562 2.777 15.474 0.3550 -0.2006 0.0531 +58079TIP3 H185844 2.654 2.803 15.482 0.4771 -0.1774 -1.2372 +58079TIP3 H285845 2.566 2.689 15.435 -0.1771 -0.1124 -0.1953 +58080TIP3 OH285846 2.133 10.082 12.383 0.6278 -0.3167 -0.3089 +58080TIP3 H185847 2.109 10.174 12.376 -2.1617 -1.0514 -2.0685 +58080TIP3 H285848 2.213 10.074 12.332 -0.1445 0.8485 -1.8014 +58081TIP3 OH285849 5.805 10.101 12.080 0.2441 -0.3728 -0.6557 +58081TIP3 H185850 5.721 10.056 12.070 -0.1488 0.4647 -1.2928 +58081TIP3 H285851 5.814 10.152 12.000 0.4130 1.0865 0.2603 +58082TIP3 OH285852 5.128 1.725 2.113 0.2120 0.2339 -0.6024 +58082TIP3 H185853 5.205 1.725 2.056 1.4114 -0.1580 0.9665 +58082TIP3 H285854 5.098 1.816 2.114 1.3434 0.6152 -0.3256 +58083TIP3 OH285855 3.442 4.188 21.187 0.4401 -0.1520 -0.2548 +58083TIP3 H185856 3.434 4.283 21.183 2.1776 0.2194 2.4647 +58083TIP3 H285857 3.407 4.158 21.103 -0.5507 2.8183 -1.0427 +58084TIP3 OH285858 10.227 5.231 7.603 -0.1469 0.5296 0.2131 +58084TIP3 H185859 10.290 5.295 7.636 0.2794 0.2118 0.0269 +58084TIP3 H285860 10.241 5.230 7.508 -0.9425 0.9940 0.0798 +58085TIP3 OH285861 1.607 10.333 10.361 0.1140 -0.6929 -0.0093 +58085TIP3 H185862 1.563 10.281 10.428 1.1292 -1.1870 0.3015 +58085TIP3 H285863 1.693 10.292 10.352 0.2123 -0.2609 -1.1866 +58086TIP3 OH285864 10.650 6.207 1.467 0.4783 0.5294 0.6508 +58086TIP3 H185865 10.637 6.302 1.465 -1.4176 0.3147 0.0966 +58086TIP3 H285866 10.583 6.175 1.528 0.0307 -0.5547 -0.3550 +58087TIP3 OH285867 10.895 6.272 13.041 0.7885 -0.0102 -0.3410 +58087TIP3 H185868 10.965 6.329 13.073 0.5676 -0.3840 0.8390 +58087TIP3 H285869 10.928 6.183 13.053 0.6616 -0.1681 -1.0864 +58088TIP3 OH285870 7.994 0.477 14.178 0.6779 0.0397 0.2131 +58088TIP3 H185871 7.925 0.433 14.228 0.5846 0.5192 0.5096 +58088TIP3 H285872 7.950 0.549 14.134 0.8468 -0.1145 -0.2132 +58089TIP3 OH285873 8.228 1.597 9.997 -0.2756 -0.9515 0.0548 +58089TIP3 H185874 8.297 1.622 10.059 1.2026 -1.6679 -1.2380 +58089TIP3 H285875 8.160 1.663 10.009 1.9628 1.7321 -0.8198 +58090TIP3 OH285876 4.791 1.085 16.150 0.1342 -0.1554 0.4364 +58090TIP3 H185877 4.709 1.119 16.184 0.9462 2.6212 -0.1216 +58090TIP3 H285878 4.828 1.034 16.222 -1.7599 -0.9822 0.8771 +58091TIP3 OH285879 4.637 6.796 22.751 0.2009 -0.0586 0.1573 +58091TIP3 H185880 4.699 6.812 22.680 -1.2451 1.5570 -0.8099 +58091TIP3 H285881 4.591 6.879 22.762 -1.6362 -1.1214 0.9743 +58092TIP3 OH285882 7.882 10.186 14.339 0.0244 -0.2469 0.3004 +58092TIP3 H185883 7.839 10.243 14.404 -2.8136 -0.4172 -1.2533 +58092TIP3 H285884 7.918 10.114 14.391 1.1914 1.4729 2.0190 +58093TIP3 OH285885 10.071 5.385 9.280 0.3234 -0.0395 0.0323 +58093TIP3 H185886 10.088 5.473 9.246 3.7356 -2.0797 -4.6330 +58093TIP3 H285887 10.153 5.360 9.323 -0.0273 -1.4609 -0.0882 +58094TIP3 OH285888 1.087 6.972 0.817 -0.4324 -0.1115 -0.3998 +58094TIP3 H185889 1.090 6.945 0.909 0.2811 1.0791 -0.0580 +58094TIP3 H285890 1.140 6.907 0.771 -1.0990 -0.9281 -0.0364 +58095TIP3 OH285891 8.507 9.042 0.137 0.2414 -0.3029 0.0626 +58095TIP3 H185892 8.428 8.988 0.139 1.5108 -2.2871 -0.2775 +58095TIP3 H285893 8.501 9.091 0.055 -1.5381 1.1138 0.9641 +58096TIP3 OH285894 7.441 7.112 7.571 -0.3056 -0.3001 0.1632 +58096TIP3 H185895 7.475 7.063 7.496 -0.5413 -0.7844 0.3741 +58096TIP3 H285896 7.367 7.161 7.535 1.5732 2.1062 -0.7223 +58097TIP3 OH285897 9.568 3.485 12.945 -0.2902 0.6580 0.8407 +58097TIP3 H185898 9.548 3.411 12.887 0.4893 -1.0949 2.6921 +58097TIP3 H285899 9.641 3.529 12.903 0.3765 -0.6781 0.5532 +58098TIP3 OH285900 10.660 4.640 9.271 -0.2519 -0.2661 0.1312 +58098TIP3 H185901 10.593 4.673 9.331 -0.1075 2.1401 -0.9181 +58098TIP3 H285902 10.655 4.698 9.195 0.9402 -1.9595 -1.3347 +58099TIP3 OH285903 0.339 7.681 10.931 -0.6520 0.2975 -0.3308 +58099TIP3 H185904 0.275 7.749 10.950 -0.0613 0.4767 1.1899 +58099TIP3 H285905 0.416 7.706 10.983 0.0898 -0.7380 -0.8977 +58100TIP3 OH285906 5.183 2.941 9.227 -0.0459 -0.2220 -0.1265 +58100TIP3 H185907 5.207 2.916 9.137 -1.4892 0.7814 -0.8310 +58100TIP3 H285908 5.167 2.858 9.271 2.2013 -0.8112 -0.3051 +58101TIP3 OH285909 3.382 7.314 2.166 0.0087 0.0446 0.0233 +58101TIP3 H185910 3.377 7.292 2.073 0.4241 1.3430 -0.3239 +58101TIP3 H285911 3.402 7.231 2.209 0.8915 -0.3817 -1.1589 +58102TIP3 OH285912 8.899 1.902 15.289 -0.5083 0.1867 -0.0023 +58102TIP3 H185913 8.813 1.908 15.330 0.3824 -1.8115 2.4212 +58102TIP3 H285914 8.933 1.817 15.318 2.2226 0.8570 -0.9791 +58103TIP3 OH285915 1.503 5.686 1.227 0.3987 -0.1628 0.1682 +58103TIP3 H185916 1.469 5.664 1.314 -0.9827 0.0298 -0.3031 +58103TIP3 H285917 1.524 5.779 1.232 2.2852 -0.5733 0.8889 +58104TIP3 OH285918 3.622 1.802 9.837 0.6292 0.0802 0.4843 +58104TIP3 H185919 3.583 1.879 9.796 0.0189 -0.5115 -0.0761 +58104TIP3 H285920 3.666 1.835 9.915 0.0922 0.9422 0.4269 +58105TIP3 OH285921 1.717 2.542 2.750 -0.0278 -0.3137 0.3566 +58105TIP3 H185922 1.749 2.631 2.734 -0.0142 -0.4604 -0.5028 +58105TIP3 H285923 1.626 2.544 2.722 0.2224 -0.7921 -0.5630 +58106TIP3 OH285924 10.552 6.080 9.710 0.3419 0.4098 0.5650 +58106TIP3 H185925 10.569 5.987 9.698 -2.3462 0.0654 -1.6006 +58106TIP3 H285926 10.635 6.123 9.689 1.0019 -1.3996 -0.7659 +58107TIP3 OH285927 1.698 2.670 13.784 0.6379 -0.0990 0.3356 +58107TIP3 H185928 1.717 2.753 13.740 -1.5939 0.3553 0.0716 +58107TIP3 H285929 1.731 2.682 13.873 -0.7511 1.6301 0.6820 +58108TIP3 OH285930 8.281 9.038 12.954 1.0574 -0.4614 -0.0049 +58108TIP3 H185931 8.316 8.954 12.986 2.4609 0.4780 1.0802 +58108TIP3 H285932 8.189 9.021 12.937 0.9806 -1.8681 1.5901 +58109TIP3 OH285933 11.100 11.175 21.425 -0.1600 0.0160 -0.1374 +58109TIP3 H185934 11.162 11.123 21.475 0.4952 0.0045 -0.9595 +58109TIP3 H285935 11.061 11.114 21.362 0.9008 0.5719 -1.3721 +58110TIP3 OH285936 3.081 10.844 13.376 0.5963 -0.0157 0.1236 +58110TIP3 H185937 3.027 10.910 13.332 -0.5157 -1.1285 -0.2253 +58110TIP3 H285938 3.037 10.829 13.460 1.2622 0.2195 0.5210 +58111TIP3 OH285939 1.904 3.762 3.669 -0.4189 0.2013 0.3885 +58111TIP3 H185940 1.959 3.832 3.633 -0.6190 0.0368 -0.2558 +58111TIP3 H285941 1.961 3.717 3.731 0.0234 0.3325 0.0880 +58112TIP3 OH285942 10.843 4.021 12.783 0.2054 -0.2056 0.5768 +58112TIP3 H185943 10.892 4.090 12.739 -0.9988 -0.0525 -0.5906 +58112TIP3 H285944 10.817 3.961 12.713 -0.1803 -0.9575 1.3379 +58113TIP3 OH285945 2.210 5.671 21.231 0.7059 1.0637 -0.4666 +58113TIP3 H185946 2.210 5.612 21.306 -0.6294 1.8541 0.2100 +58113TIP3 H285947 2.266 5.744 21.258 1.7376 0.4739 -0.9955 +58114TIP3 OH285948 11.162 1.300 11.099 0.1155 0.1549 -0.3452 +58114TIP3 H185949 11.087 1.260 11.144 -0.5519 -0.1690 -1.7025 +58114TIP3 H285950 11.198 1.230 11.045 0.7367 0.6087 -0.5281 +58115TIP3 OH285951 0.232 5.623 11.346 0.7377 0.3701 0.6318 +58115TIP3 H185952 0.203 5.548 11.295 0.1734 0.3263 1.0090 +58115TIP3 H285953 0.159 5.684 11.343 1.0572 0.7539 0.6264 +58116TIP3 OH285954 2.616 9.223 8.416 -0.0253 -0.0373 -0.3298 +58116TIP3 H185955 2.623 9.168 8.495 -1.3423 -1.7924 -1.3471 +58116TIP3 H285956 2.542 9.281 8.434 -1.5433 -1.7001 -0.9147 +58117TIP3 OH285957 2.353 9.936 12.746 -0.0102 0.0537 -0.1593 +58117TIP3 H185958 2.434 9.886 12.756 0.5744 1.2080 1.3103 +58117TIP3 H285959 2.285 9.870 12.737 0.9411 -0.9603 -0.1458 +58118TIP3 OH285960 0.880 3.341 7.776 0.0247 -0.1141 0.3031 +58118TIP3 H185961 0.804 3.347 7.719 0.5488 0.7115 -0.3286 +58118TIP3 H285962 0.942 3.404 7.739 1.7796 -2.1331 -0.3764 +58119TIP3 OH285963 1.145 1.554 9.097 0.7768 -0.1658 0.2514 +58119TIP3 H185964 1.182 1.562 9.009 -1.2196 -0.4984 -0.6877 +58119TIP3 H285965 1.090 1.632 9.107 -1.5104 -1.5979 -0.1600 +58120TIP3 OH285966 6.974 3.469 16.442 0.0959 -0.5007 -0.1808 +58120TIP3 H185967 7.063 3.460 16.476 0.2705 -1.9652 -0.9398 +58120TIP3 H285968 6.962 3.563 16.429 1.4345 -0.2679 0.1736 +58121TIP3 OH285969 7.592 8.572 15.289 -0.3932 -0.0349 -0.1929 +58121TIP3 H185970 7.551 8.519 15.221 -1.3195 -1.1470 1.1721 +58121TIP3 H285971 7.680 8.535 15.300 -0.2138 0.1991 -0.8160 +58122TIP3 OH285972 2.567 6.495 9.128 -0.2841 0.5560 -0.4530 +58122TIP3 H185973 2.575 6.432 9.057 2.0877 0.9416 -0.6032 +58122TIP3 H285974 2.498 6.460 9.184 -0.2535 -1.2265 -1.4756 +58123TIP3 OH285975 5.022 9.605 11.004 -0.0455 0.1203 -0.3033 +58123TIP3 H185976 5.103 9.571 11.043 -1.9500 -0.7323 3.2782 +58123TIP3 H285977 5.002 9.545 10.933 1.1988 -1.0748 0.3139 +58124TIP3 OH285978 10.345 6.557 14.972 -0.4695 0.1114 0.0305 +58124TIP3 H185979 10.340 6.622 15.043 -2.0419 0.6461 -0.5320 +58124TIP3 H285980 10.283 6.489 14.998 -1.4649 0.5749 -1.0586 +58125TIP3 OH285981 9.458 3.229 11.973 -0.5641 0.2647 -0.1685 +58125TIP3 H185982 9.503 3.306 12.010 -0.8119 -0.0951 0.9111 +58125TIP3 H285983 9.524 3.160 11.977 -0.8838 -0.0084 0.4729 +58126TIP3 OH285984 9.975 7.135 13.822 -0.2466 -0.4500 0.8897 +58126TIP3 H185985 10.039 7.164 13.757 -0.3205 -0.9921 0.5699 +58126TIP3 H285986 10.021 7.067 13.871 -1.0100 -1.8130 -0.2243 +58127TIP3 OH285987 0.872 7.952 22.450 0.3121 -0.0956 0.1400 +58127TIP3 H185988 0.798 7.895 22.471 0.0735 0.4493 0.8355 +58127TIP3 H285989 0.909 7.975 22.536 0.6656 0.4424 -0.1527 +58128TIP3 OH285990 8.723 5.603 1.710 0.2123 -0.3473 0.6812 +58128TIP3 H185991 8.759 5.657 1.780 1.2729 0.4670 -0.4566 +58128TIP3 H285992 8.789 5.536 1.694 -0.3160 -0.9315 0.8817 +58129TIP3 OH285993 4.303 6.265 10.593 0.0324 0.3956 -0.1716 +58129TIP3 H185994 4.364 6.202 10.631 -0.8999 -0.8325 -0.6333 +58129TIP3 H285995 4.345 6.293 10.512 0.6153 0.6505 0.2097 +58130TIP3 OH285996 1.226 4.727 12.896 0.4112 -0.0149 -0.2010 +58130TIP3 H185997 1.242 4.817 12.925 -0.1016 -0.6909 2.5429 +58130TIP3 H285998 1.309 4.698 12.859 0.8318 1.3194 -0.3461 +58131TIP3 OH285999 7.018 10.014 12.825 0.5540 0.5496 0.1130 +58131TIP3 H186000 7.035 9.936 12.773 -1.1316 -0.3718 0.8710 +58131TIP3 H286001 6.959 9.985 12.894 0.6896 2.2925 1.0252 +58132TIP3 OH286002 2.418 7.455 10.371 -0.2256 0.0554 0.0476 +58132TIP3 H186003 2.326 7.460 10.344 -0.5296 -0.3063 1.0106 +58132TIP3 H286004 2.439 7.362 10.366 0.5108 0.2612 -1.4872 +58133TIP3 OH286005 9.779 5.114 13.995 0.1817 -0.0829 -0.0335 +58133TIP3 H186006 9.823 5.040 14.037 1.1427 0.6706 0.3269 +58133TIP3 H286007 9.790 5.098 13.901 -1.5592 -1.5224 -0.0593 +58134TIP3 OH286008 4.810 9.085 15.288 -0.2591 -0.0065 0.0268 +58134TIP3 H186009 4.834 9.175 15.312 2.0972 -0.7510 0.7597 +58134TIP3 H286010 4.889 9.050 15.246 -1.0254 -1.8348 0.0245 +58135TIP3 OH286011 3.411 9.083 12.701 -0.3973 -0.1108 -0.8408 +58135TIP3 H186012 3.408 9.015 12.768 0.3033 -1.5256 -2.1698 +58135TIP3 H286013 3.479 9.143 12.732 -0.1081 -0.7173 -0.2546 +58136TIP3 OH286014 0.657 7.212 9.507 -0.6099 0.0597 0.2797 +58136TIP3 H186015 0.705 7.162 9.441 0.7804 1.7583 -0.0800 +58136TIP3 H286016 0.690 7.179 9.591 -1.3285 -1.0996 0.1340 +58137TIP3 OH286017 7.258 1.992 9.659 -0.0663 0.7672 -0.0952 +58137TIP3 H186018 7.210 2.044 9.724 2.3714 -1.3268 3.7761 +58137TIP3 H286019 7.228 1.902 9.674 0.1055 0.2651 -2.4523 +58138TIP3 OH286020 1.807 10.716 22.297 0.1248 0.5366 -0.1125 +58138TIP3 H186021 1.896 10.751 22.285 0.2714 0.5647 1.0193 +58138TIP3 H286022 1.817 10.646 22.361 -0.4115 -0.6227 -1.2623 +58139TIP3 OH286023 9.468 2.455 1.253 -0.2813 -0.1856 -0.0464 +58139TIP3 H186024 9.560 2.450 1.278 0.1596 1.5210 -1.1319 +58139TIP3 H286025 9.430 2.517 1.315 -0.8705 -1.3834 0.8073 +58140TIP3 OH286026 0.396 6.708 11.836 0.2720 -0.1078 0.2752 +58140TIP3 H186027 0.441 6.773 11.783 1.4185 -0.3569 0.9013 +58140TIP3 H286028 0.446 6.706 11.918 -2.0166 0.9962 1.7957 +58141TIP3 OH286029 5.163 4.180 12.690 0.0198 -0.3024 -0.2838 +58141TIP3 H186030 5.104 4.106 12.675 -1.8146 0.7682 1.0835 +58141TIP3 H286031 5.104 4.253 12.713 1.6658 1.8566 -2.4100 +58142TIP3 OH286032 10.011 2.335 8.788 -0.0511 -0.3529 -0.1996 +58142TIP3 H186033 10.009 2.407 8.725 1.0210 -0.0048 0.1465 +58142TIP3 H286034 10.098 2.296 8.778 -0.9859 -2.3337 -1.1757 +58143TIP3 OH286035 5.274 7.534 10.869 -0.0013 -0.2082 0.6141 +58143TIP3 H186036 5.252 7.546 10.777 0.7318 0.6405 0.5440 +58143TIP3 H286037 5.337 7.462 10.870 1.5198 1.0839 0.2336 +58144TIP3 OH286038 4.665 5.629 19.767 0.4055 0.0208 -0.4555 +58144TIP3 H186039 4.707 5.546 19.744 -2.6749 -2.0497 0.6226 +58144TIP3 H286040 4.583 5.628 19.717 -0.5902 1.4483 1.0575 +58145TIP3 OH286041 4.083 7.534 11.577 0.2934 0.1483 -0.1423 +58145TIP3 H186042 4.013 7.499 11.522 2.1041 -0.3338 -2.3372 +58145TIP3 H286043 4.156 7.473 11.564 2.0408 2.1376 -0.3205 +58146TIP3 OH286044 11.328 3.038 9.651 0.7219 -0.3562 0.3621 +58146TIP3 H186045 11.238 3.065 9.633 0.9173 0.2349 0.2639 +58146TIP3 H286046 11.368 3.113 9.695 1.1280 -0.6660 0.5259 +58147TIP3 OH286047 1.977 6.545 7.307 -0.7152 -0.5904 -0.1649 +58147TIP3 H186048 2.044 6.552 7.375 -2.0747 1.0110 1.0917 +58147TIP3 H286049 1.944 6.456 7.314 -2.0547 0.0065 2.5699 +58148TIP3 OH286050 6.323 3.680 14.071 -0.2533 -0.1014 -0.1068 +58148TIP3 H186051 6.295 3.682 14.162 0.4532 -4.3173 0.3723 +58148TIP3 H286052 6.242 3.672 14.021 -0.4901 -0.5880 0.3594 +58149TIP3 OH286053 0.657 3.644 8.575 0.4366 0.5245 -0.0170 +58149TIP3 H186054 0.637 3.550 8.584 0.1952 0.6939 1.3671 +58149TIP3 H286055 0.715 3.648 8.499 0.6026 -0.7717 0.0127 +58150TIP3 OH286056 6.766 11.560 11.149 0.4509 -0.1227 0.1609 +58150TIP3 H186057 6.826 11.634 11.139 2.2533 -1.3045 1.7631 +58150TIP3 H286058 6.726 11.574 11.235 0.3155 -0.6736 0.1876 +58151TIP3 OH286059 3.875 5.421 12.285 -0.0103 0.0815 -0.4813 +58151TIP3 H186060 3.808 5.399 12.349 -0.2819 1.4465 -0.2621 +58151TIP3 H286061 3.922 5.339 12.270 -1.9875 -1.0172 -0.9770 +58152TIP3 OH286062 3.276 3.345 11.901 -0.3105 0.2224 -0.5207 +58152TIP3 H186063 3.266 3.270 11.960 0.0265 0.7161 0.1767 +58152TIP3 H286064 3.192 3.390 11.907 -0.7154 -0.4000 -1.3768 +58153TIP3 OH286065 8.043 10.413 15.168 0.0667 -0.0320 0.3252 +58153TIP3 H186066 8.071 10.499 15.137 0.1437 0.6745 2.2455 +58153TIP3 H286067 8.072 10.353 15.099 -0.1235 1.4660 -1.1265 +58154TIP3 OH286068 10.737 3.830 1.364 -0.2361 -0.0433 0.1803 +58154TIP3 H186069 10.722 3.805 1.455 0.4736 -0.5048 0.1790 +58154TIP3 H286070 10.714 3.922 1.360 -0.3088 -0.0312 0.8216 +58155TIP3 OH286071 2.910 8.647 10.178 -0.5689 0.5008 -0.2748 +58155TIP3 H186072 2.862 8.620 10.256 0.0664 3.1089 1.1315 +58155TIP3 H286073 2.975 8.710 10.210 -0.1349 1.5141 -2.8759 +58156TIP3 OH286074 10.495 4.057 8.223 -0.6175 -0.2894 0.9013 +58156TIP3 H186075 10.552 4.006 8.281 0.0798 0.1162 0.5809 +58156TIP3 H286076 10.423 4.084 8.280 1.0842 1.8687 2.1796 +58157TIP3 OH286077 1.654 5.123 14.925 -0.3367 -0.7100 0.4019 +58157TIP3 H186078 1.642 5.033 14.954 1.7738 -1.0193 0.5383 +58157TIP3 H286079 1.692 5.168 15.002 -1.0596 0.2177 0.2359 +58158TIP3 OH286080 10.329 3.040 8.057 -0.4355 0.0598 0.5489 +58158TIP3 H186081 10.313 2.980 7.984 0.4684 -0.7525 0.9907 +58158TIP3 H286082 10.261 3.106 8.049 -1.3386 -0.9124 -0.0837 +58159TIP3 OH286083 3.689 1.975 10.668 -0.2581 -0.5324 0.7075 +58159TIP3 H186084 3.764 1.917 10.679 -0.2831 -0.3870 1.6401 +58159TIP3 H286085 3.653 1.986 10.756 -1.4461 -0.6950 0.2686 +58160TIP3 OH286086 5.780 0.126 9.981 -0.5726 0.1481 0.1290 +58160TIP3 H186087 5.797 0.046 10.030 0.8214 -0.0002 -0.5466 +58160TIP3 H286088 5.685 0.135 9.981 -0.6829 -0.8000 1.3150 +58161TIP3 OH286089 8.306 3.838 16.108 0.3361 -0.0539 0.1986 +58161TIP3 H186090 8.256 3.759 16.085 -1.0906 0.9007 -0.1759 +58161TIP3 H286091 8.397 3.811 16.103 0.0460 -0.8901 -3.1938 +58162TIP3 OH286092 7.917 4.430 15.471 -0.4618 -0.0519 -0.3476 +58162TIP3 H186093 7.972 4.508 15.474 0.2995 -0.5160 -1.7130 +58162TIP3 H286094 7.897 4.412 15.563 1.8206 0.0339 0.2229 +58163TIP3 OH286095 3.228 8.341 8.707 0.6356 0.5830 0.1888 +58163TIP3 H186096 3.139 8.332 8.739 -0.0587 -2.2903 -2.1462 +58163TIP3 H286097 3.282 8.302 8.776 -0.4152 -1.7153 -0.1820 +58164TIP3 OH286098 0.890 5.067 11.385 -0.2758 0.4185 0.0731 +58164TIP3 H186099 0.879 5.081 11.291 -2.5866 1.4912 0.4592 +58164TIP3 H286100 0.859 4.978 11.400 0.4613 0.1030 -0.1981 +58165TIP3 OH286101 4.193 1.031 10.926 -0.2460 -0.7308 0.2551 +58165TIP3 H186102 4.200 0.936 10.919 -0.3892 -0.9835 2.5502 +58165TIP3 H286103 4.274 1.058 10.970 -0.7325 0.0359 0.7133 +58166TIP3 OH286104 5.856 5.714 12.747 0.5416 0.3094 0.4667 +58166TIP3 H186105 5.907 5.795 12.746 0.4218 0.3820 0.3342 +58166TIP3 H286106 5.808 5.718 12.829 -0.1865 0.8187 0.0271 +58167TIP3 OH286107 6.611 2.040 8.619 0.4879 0.2787 -0.2149 +58167TIP3 H186108 6.603 1.951 8.584 -3.1706 0.2790 0.1992 +58167TIP3 H286109 6.653 2.030 8.704 -1.3837 -1.3677 0.5862 +58168TIP3 OH286110 7.945 7.235 12.100 0.1401 -0.2836 0.1597 +58168TIP3 H186111 7.918 7.322 12.128 0.4366 -0.0405 -0.2983 +58168TIP3 H286112 7.910 7.225 12.011 -1.3926 -1.3206 0.8443 +58169TIP3 OH286113 8.373 9.404 9.881 -0.2021 0.8249 0.1369 +58169TIP3 H186114 8.329 9.382 9.963 0.9534 0.1530 0.5952 +58169TIP3 H286115 8.331 9.349 9.816 -2.1104 2.3656 -0.0355 +58170TIP3 OH286116 7.599 0.346 12.196 0.0329 -0.1185 0.1929 +58170TIP3 H186117 7.649 0.286 12.141 2.4462 2.7795 -0.9827 +58170TIP3 H286118 7.654 0.359 12.273 -0.0413 1.2195 0.0346 +58171TIP3 OH286119 3.761 11.200 9.153 -0.3554 -0.5087 0.1013 +58171TIP3 H186120 3.840 11.222 9.203 -0.4851 0.0874 0.0478 +58171TIP3 H286121 3.729 11.284 9.120 -1.4943 -0.6205 0.8404 +58172TIP3 OH286122 5.305 3.455 8.065 -0.7109 0.0968 -0.1988 +58172TIP3 H186123 5.270 3.397 7.999 1.6169 -4.2075 1.9318 +58172TIP3 H286124 5.394 3.475 8.035 -1.0125 1.4982 -0.2273 +58173TIP3 OH286125 0.741 7.459 10.053 -0.1627 -0.2910 0.4847 +58173TIP3 H186126 0.731 7.378 10.003 -2.6560 -0.1811 0.6718 +58173TIP3 H286127 0.819 7.500 10.017 0.0700 -1.8624 -0.9305 +58174TIP3 OH286128 11.706 6.267 9.834 0.0230 0.0464 0.6067 +58174TIP3 H186129 11.687 6.196 9.895 -0.0737 -0.8506 -0.4373 +58174TIP3 H286130 11.620 6.303 9.811 -0.1470 -1.2088 -0.8352 +58175TIP3 OH286131 10.733 8.360 21.831 -0.1923 -0.2469 0.3312 +58175TIP3 H186132 10.788 8.299 21.781 -1.0072 -1.5641 0.9653 +58175TIP3 H286133 10.795 8.414 21.879 0.5778 -1.4823 0.7797 +58176TIP3 OH286134 7.180 3.403 14.657 0.0236 0.0955 0.0196 +58176TIP3 H186135 7.270 3.435 14.654 0.4643 -0.8837 1.5110 +58176TIP3 H286136 7.139 3.453 14.728 -0.1097 -0.6333 0.4620 +58177TIP3 OH286137 7.578 3.506 12.511 0.4197 -0.0950 -0.0299 +58177TIP3 H186138 7.644 3.455 12.464 0.9175 0.1539 0.3794 +58177TIP3 H286139 7.494 3.471 12.482 0.7186 -0.1168 -0.9068 +58178TIP3 OH286140 7.561 3.602 9.044 0.0923 -0.1024 -0.1511 +58178TIP3 H186141 7.645 3.556 9.032 -0.9662 -1.7479 -1.7538 +58178TIP3 H286142 7.562 3.670 8.977 0.2108 -0.0248 -0.0710 +58179TIP3 OH286143 6.934 3.019 15.007 0.4333 0.0222 -0.0802 +58179TIP3 H186144 6.896 3.079 14.943 1.0114 0.5544 0.0613 +58179TIP3 H286145 7.028 3.039 15.006 0.7958 -1.6130 -0.7950 +58180TIP3 OH286146 5.694 4.579 20.888 -0.2889 -0.4696 -0.0896 +58180TIP3 H186147 5.758 4.647 20.910 2.5666 -2.5554 -1.3522 +58180TIP3 H286148 5.615 4.628 20.864 1.1370 2.3201 0.4632 +58181TIP3 OH286149 7.495 5.169 13.065 -0.3325 0.1309 0.2677 +58181TIP3 H186150 7.528 5.255 13.041 0.0620 -0.3676 -1.0864 +58181TIP3 H286151 7.400 5.177 13.059 -0.2621 -0.0547 -1.9737 +58182TIP3 OH286152 5.110 5.859 0.998 0.0936 0.0338 0.3374 +58182TIP3 H186153 5.134 5.823 0.912 -1.5068 3.6580 -1.8434 +58182TIP3 H286154 5.021 5.828 1.013 -0.4113 1.0551 -0.4077 +58183TIP3 OH286155 4.017 3.615 14.466 0.3488 0.0544 -0.3815 +58183TIP3 H186156 3.943 3.579 14.417 -1.4302 0.4693 1.8855 +58183TIP3 H286157 4.094 3.581 14.419 -1.2236 -1.5542 -1.9910 +58184TIP3 OH286158 6.871 9.187 14.518 0.3305 -0.5196 0.1450 +58184TIP3 H186159 6.827 9.272 14.524 0.0474 -0.3781 -2.6298 +58184TIP3 H286160 6.963 9.206 14.534 0.2960 0.3716 -0.6390 +58185TIP3 OH286161 11.471 7.011 8.791 -0.8927 -0.4955 -0.1744 +58185TIP3 H186162 11.385 6.977 8.818 -0.7058 -0.7245 0.1277 +58185TIP3 H286163 11.524 6.933 8.777 -0.7431 -0.3533 -0.4005 +58186TIP3 OH286164 9.870 2.858 21.089 -0.4357 0.3442 -0.0138 +58186TIP3 H186165 9.876 2.765 21.065 0.2548 0.2427 0.5111 +58186TIP3 H286166 9.922 2.904 21.024 -0.6449 0.3475 -0.1793 +58187TIP3 OH286167 9.668 7.362 7.235 -0.1194 0.4943 0.4259 +58187TIP3 H186168 9.582 7.399 7.213 0.3512 1.4016 0.0851 +58187TIP3 H286169 9.689 7.305 7.161 0.2121 1.3933 -0.1829 +58188TIP3 OH286170 1.652 0.020 9.287 -0.4978 -0.2878 0.3246 +58188TIP3 H186171 1.558 0.018 9.305 -0.6175 -0.0240 -0.2468 +58188TIP3 H286172 1.692 -0.022 9.363 -1.1118 -0.8819 0.3320 +58189TIP3 OH286173 10.385 3.265 10.711 0.1266 -0.6526 -0.3248 +58189TIP3 H186174 10.384 3.215 10.792 1.0381 -0.4695 -0.1869 +58189TIP3 H286175 10.333 3.213 10.650 0.2533 -1.2856 0.0959 +58190TIP3 OH286176 6.618 0.772 9.932 0.5192 0.6318 0.3023 +58190TIP3 H186177 6.636 0.866 9.930 -0.5189 0.8326 -0.4113 +58190TIP3 H286178 6.542 0.761 9.875 0.0900 -0.5223 1.0669 +58191TIP3 OH286179 3.786 3.709 12.231 -0.2074 -0.3428 -0.0844 +58191TIP3 H186180 3.749 3.622 12.242 -2.4677 0.5447 -0.1375 +58191TIP3 H286181 3.751 3.740 12.148 -1.0327 1.3248 0.8314 +58192TIP3 OH286182 3.659 2.522 11.711 0.5594 0.1730 -0.0363 +58192TIP3 H186183 3.664 2.573 11.630 1.0113 -0.6776 -0.5562 +58192TIP3 H286184 3.565 2.513 11.728 0.4685 0.9003 -0.1050 +58193TIP3 OH286185 8.008 2.720 12.046 0.4509 0.3883 -0.4239 +58193TIP3 H186186 8.044 2.746 11.961 -0.3033 1.5382 -0.4163 +58193TIP3 H286187 7.913 2.724 12.034 0.3218 1.6039 0.7545 +58194TIP3 OH286188 2.943 3.176 9.046 -0.0902 0.3330 -0.7193 +58194TIP3 H186189 2.969 3.227 9.122 0.9075 -1.0263 -0.1096 +58194TIP3 H286190 3.002 3.101 9.046 -2.1318 -1.3659 -0.9828 +58195TIP3 OH286191 3.486 7.508 13.231 -0.1291 0.1748 0.5415 +58195TIP3 H186192 3.403 7.518 13.186 1.6894 0.0986 -3.2106 +58195TIP3 H286193 3.480 7.423 13.274 -2.1236 0.4364 0.8873 +58196TIP3 OH286194 9.796 7.188 7.663 0.6732 -0.1459 -0.7588 +58196TIP3 H186195 9.818 7.225 7.577 0.5292 0.2233 -0.6411 +58196TIP3 H286196 9.733 7.119 7.643 3.2711 -2.5631 -1.3007 +58197TIP3 OH286197 2.548 9.215 14.938 -0.2003 -0.3341 -0.6396 +58197TIP3 H186198 2.582 9.217 15.028 -0.3282 1.4959 -0.5910 +58197TIP3 H286199 2.621 9.183 14.885 0.7264 0.9894 -0.1904 +58198TIP3 OH286200 6.228 10.924 17.385 0.2516 -0.5307 0.2223 +58198TIP3 H186201 6.215 11.015 17.361 -1.2044 -1.0162 -0.9858 +58198TIP3 H286202 6.243 10.879 17.302 0.3466 -1.4806 0.7407 +58199TIP3 OH286203 6.056 3.368 15.574 0.6063 -0.2914 0.0903 +58199TIP3 H186204 5.968 3.330 15.585 0.6227 -0.3747 -0.0543 +58199TIP3 H286205 6.041 3.462 15.571 0.4437 -0.3307 -0.5814 +58200TIP3 OH286206 3.410 5.279 12.237 -1.2649 0.0510 -0.4910 +58200TIP3 H186207 3.456 5.357 12.207 -0.2109 -0.9664 -1.6532 +58200TIP3 H286208 3.318 5.295 12.216 -1.5505 2.1080 1.8315 +58201TIP3 OH286209 3.861 9.196 13.693 -0.0821 0.0156 0.5345 +58201TIP3 H186210 3.911 9.224 13.616 0.9601 -2.3249 0.2626 +58201TIP3 H286211 3.772 9.182 13.660 -0.3713 1.7760 0.4540 +58202TIP3 OH286212 4.028 1.667 14.784 0.1045 0.1915 -0.4893 +58202TIP3 H186213 4.030 1.587 14.837 -0.8256 0.7707 0.4623 +58202TIP3 H286214 3.936 1.675 14.756 -0.6573 2.6031 2.1750 +58203TIP3 OH286215 0.009 1.828 8.439 -0.3699 0.0875 -0.5890 +58203TIP3 H186216 0.038 1.741 8.411 0.6360 0.6094 -1.2364 +58203TIP3 H286217 0.090 1.874 8.461 -0.8284 1.0841 -0.9420 +58204TIP3 OH286218 7.468 11.565 9.360 0.1515 0.0749 0.3354 +58204TIP3 H186219 7.433 11.507 9.293 4.4044 -0.5705 -1.6746 +58204TIP3 H286220 7.513 11.507 9.421 -0.3535 0.9467 1.5883 +58205TIP3 OH286221 2.176 9.515 9.495 -0.4401 -0.5465 0.2946 +58205TIP3 H186222 2.199 9.566 9.417 -2.1861 -1.0777 -0.6127 +58205TIP3 H286223 2.119 9.445 9.463 -1.2850 -0.7330 2.0561 +58206TIP3 OH286224 11.312 6.849 10.558 -0.3037 -0.3320 -0.3024 +58206TIP3 H186225 11.218 6.839 10.540 0.4210 -2.3253 -3.9599 +58206TIP3 H286226 11.316 6.870 10.651 -4.3417 -0.4789 0.0930 +58207TIP3 OH286227 6.671 9.528 12.651 0.1019 -0.5391 -0.4395 +58207TIP3 H186228 6.604 9.589 12.619 0.6285 -1.0377 -2.6231 +58207TIP3 H286229 6.635 9.441 12.635 0.4366 -0.8237 0.2878 +58208TIP3 OH286230 2.956 6.531 7.128 0.1975 -0.0266 0.9262 +58208TIP3 H186231 2.982 6.582 7.052 1.1626 -1.9916 -0.1472 +58208TIP3 H286232 2.871 6.566 7.154 1.0532 2.4603 0.6493 +58209TIP3 OH286233 1.786 6.783 9.636 0.3999 -0.0394 -0.0278 +58209TIP3 H186234 1.773 6.708 9.578 -0.4891 -0.2060 0.3679 +58209TIP3 H286235 1.746 6.857 9.589 -3.0412 -0.6908 1.5182 +58210TIP3 OH286236 8.279 8.955 8.121 0.6369 -0.7257 0.1806 +58210TIP3 H186237 8.265 9.047 8.103 1.2573 -0.5971 0.3440 +58210TIP3 H286238 8.202 8.911 8.085 0.2567 -0.1273 0.2664 +58211TIP3 OH286239 8.576 10.276 16.130 -0.4530 0.2551 0.1876 +58211TIP3 H186240 8.578 10.365 16.165 -0.5674 0.6254 -0.7113 +58211TIP3 H286241 8.649 10.231 16.173 1.3115 1.5572 -1.2652 +58212TIP3 OH286242 4.746 3.517 13.938 -0.4978 0.5163 -0.0110 +58212TIP3 H186243 4.796 3.587 13.896 1.7569 -2.0645 -2.0036 +58212TIP3 H286244 4.680 3.492 13.873 0.5221 -0.9602 -0.5382 +58213TIP3 OH286245 3.541 0.596 11.079 -0.5467 -0.2504 -0.3411 +58213TIP3 H186246 3.527 0.647 11.159 1.2006 -2.2458 1.3658 +58213TIP3 H286247 3.455 0.562 11.056 -1.1439 0.6713 0.4522 +58214TIP3 OH286248 8.245 5.193 15.138 0.5250 0.2377 -0.6650 +58214TIP3 H186249 8.230 5.288 15.141 1.1246 0.3665 -1.2121 +58214TIP3 H286250 8.329 5.181 15.182 -0.2336 -0.2308 0.7085 +58215TIP3 OH286251 9.843 7.195 10.800 0.3780 -0.2600 0.2159 +58215TIP3 H186252 9.865 7.208 10.892 1.0669 -2.1030 0.3579 +58215TIP3 H286253 9.750 7.170 10.801 0.5539 -0.9064 0.4752 +58216TIP3 OH286254 2.957 6.522 15.606 -0.5491 0.4724 -0.6510 +58216TIP3 H186255 2.941 6.564 15.690 0.6355 0.4055 -0.3726 +58216TIP3 H286256 2.967 6.595 15.545 -3.6357 0.5437 -1.2573 +58217TIP3 OH286257 2.639 3.186 15.251 0.0533 -0.3365 0.5633 +58217TIP3 H186258 2.607 3.217 15.166 1.5260 0.0658 0.1107 +58217TIP3 H286259 2.565 3.141 15.290 -0.1077 -2.4555 -1.8801 +58218TIP3 OH286260 5.271 5.352 12.888 0.5692 0.0174 -0.0628 +58218TIP3 H186261 5.222 5.427 12.922 -1.8388 -1.5747 0.2518 +58218TIP3 H286262 5.274 5.290 12.961 2.2475 -0.3551 -0.4018 +58219TIP3 OH286263 11.459 10.089 3.744 -0.2025 -0.3700 -0.3974 +58219TIP3 H186264 11.548 10.106 3.713 -0.5665 -0.9773 -1.8497 +58219TIP3 H286265 11.438 10.002 3.711 -1.0177 -0.6081 0.7059 +58220TIP3 OH286266 6.398 10.538 14.753 -0.2259 -0.1386 0.2493 +58220TIP3 H186267 6.329 10.603 14.742 -0.1743 -0.2413 -0.7827 +58220TIP3 H286268 6.464 10.562 14.688 0.3049 -0.5728 0.6171 +58221TIP3 OH286269 5.305 7.736 10.377 0.0380 0.0078 0.4398 +58221TIP3 H186270 5.310 7.665 10.313 -0.9313 -0.4481 0.8504 +58221TIP3 H286271 5.308 7.816 10.324 -0.0877 -0.3512 -0.1221 +58222TIP3 OH286272 2.800 3.681 14.243 -0.0874 0.7565 -0.0765 +58222TIP3 H186273 2.791 3.631 14.325 -1.9752 -0.3595 -0.8995 +58222TIP3 H286274 2.844 3.762 14.269 0.3867 -0.0570 1.8357 +58223TIP3 OH286275 6.496 2.127 15.137 0.2435 0.4797 -0.3017 +58223TIP3 H186276 6.531 2.126 15.048 -0.5281 3.7356 -0.7715 +58223TIP3 H286277 6.526 2.210 15.174 -0.2035 -0.3770 2.2206 +58224TIP3 OH286278 1.273 0.277 10.889 -0.0884 -0.4112 -0.1080 +58224TIP3 H186279 1.347 0.296 10.832 0.4147 1.1908 0.9746 +58224TIP3 H286280 1.313 0.262 10.975 -0.9729 0.4134 0.4744 +58225TIP3 OH286281 5.717 3.537 14.608 0.2018 0.7307 -0.2502 +58225TIP3 H186282 5.760 3.506 14.687 -2.4668 -2.7296 0.0408 +58225TIP3 H286283 5.775 3.509 14.537 0.1495 -0.8518 0.2909 +58226TIP3 OH286284 7.270 10.495 15.336 0.6989 -0.4332 -0.1769 +58226TIP3 H186285 7.352 10.539 15.357 0.3519 -0.2629 0.8852 +58226TIP3 H286286 7.235 10.543 15.261 2.0938 -1.1930 -1.3658 +58227TIP3 OH286287 7.958 9.684 12.900 0.3032 -0.1393 0.0182 +58227TIP3 H186288 8.036 9.631 12.920 0.7830 0.1282 -1.0605 +58227TIP3 H286289 7.936 9.662 12.809 -1.6155 -1.0905 0.6645 +58228TIP3 OH286290 9.059 1.751 1.885 0.1394 -0.5013 0.1813 +58228TIP3 H186291 9.097 1.831 1.848 -1.3930 0.2122 0.0611 +58228TIP3 H286292 9.058 1.689 1.812 1.9805 -0.9056 0.4557 +58229TIP3 OH286293 1.703 4.701 8.497 -0.6681 0.0223 -0.7248 +58229TIP3 H186294 1.702 4.624 8.439 -1.0189 -1.0797 0.6689 +58229TIP3 H286295 1.751 4.671 8.574 0.4507 1.6994 -0.7445 +58230TIP3 OH286296 9.464 1.446 13.123 -0.2784 0.3155 0.0896 +58230TIP3 H186297 9.397 1.423 13.058 0.7293 0.9506 -1.2217 +58230TIP3 H286298 9.415 1.488 13.194 -1.5016 -1.0898 0.1221 +58231TIP3 OH286299 3.255 6.593 6.866 -0.4933 -0.6946 0.2803 +58231TIP3 H186300 3.171 6.636 6.882 0.2807 1.6145 -1.3360 +58231TIP3 H286301 3.320 6.655 6.899 0.6502 -1.5515 -0.2890 +58232TIP3 OH286302 10.969 4.604 3.107 0.7746 0.3905 -0.1020 +58232TIP3 H186303 10.969 4.694 3.075 0.2917 -0.0964 -1.5474 +58232TIP3 H286304 11.046 4.563 3.067 -1.2983 -0.9847 -3.1069 +58233TIP3 OH286305 6.829 0.150 13.893 -0.6037 -0.1706 -0.0077 +58233TIP3 H186306 6.770 0.126 13.822 0.1060 0.2188 -0.7437 +58233TIP3 H286307 6.861 0.237 13.869 -0.1876 -0.1270 0.6820 +58234TIP3 OH286308 5.206 1.670 2.726 -0.0195 0.4020 -0.0691 +58234TIP3 H186309 5.196 1.666 2.821 -0.9177 -0.8956 -0.1842 +58234TIP3 H286310 5.157 1.748 2.701 -3.3804 -1.4179 0.2190 +58235TIP3 OH286311 11.720 9.400 9.968 0.7371 -0.3920 -0.5264 +58235TIP3 H186312 11.646 9.455 9.945 0.2104 -0.4439 0.9369 +58235TIP3 H286313 11.689 9.310 9.955 -0.3218 -0.5274 2.2383 +58236TIP3 OH286314 1.336 5.013 13.625 0.2616 0.1252 -0.2937 +58236TIP3 H186315 1.408 4.973 13.674 -0.6434 0.8257 1.6935 +58236TIP3 H286316 1.374 5.094 13.590 1.2421 -0.9339 -1.8267 +58237TIP3 OH286317 0.997 10.999 15.380 -0.5957 0.0806 -0.3765 +58237TIP3 H186318 0.914 10.972 15.419 -0.8922 0.1569 -0.9427 +58237TIP3 H286319 1.052 11.023 15.455 -0.9306 -0.3871 0.0259 +58238TIP3 OH286320 4.108 2.166 9.763 0.2062 0.5837 0.0706 +58238TIP3 H186321 4.186 2.188 9.711 -0.6702 1.6287 -0.8455 +58238TIP3 H286322 4.133 2.087 9.810 1.1375 -0.3102 -1.7999 +58239TIP3 OH286323 8.717 2.303 10.263 0.5158 0.0993 0.2745 +58239TIP3 H186324 8.709 2.343 10.350 1.2274 2.4819 -0.6639 +58239TIP3 H286325 8.809 2.276 10.258 1.9014 4.2366 -1.2521 +58240TIP3 OH286326 8.452 1.602 14.136 0.3474 -0.3840 -0.0479 +58240TIP3 H186327 8.528 1.545 14.146 -1.0182 -2.0397 1.5866 +58240TIP3 H286328 8.381 1.556 14.181 -2.1122 0.2548 -2.9428 +58241TIP3 OH286329 3.645 1.688 1.456 -0.1510 0.0737 -0.4352 +58241TIP3 H186330 3.592 1.761 1.490 0.0848 0.2258 -0.3946 +58241TIP3 H286331 3.701 1.728 1.389 -1.0987 -0.3415 -1.5162 +58242TIP3 OH286332 3.581 8.163 13.260 0.3831 0.2676 -0.5542 +58242TIP3 H186333 3.581 8.241 13.316 0.3933 0.9658 -1.4975 +58242TIP3 H286334 3.637 8.101 13.306 0.8367 1.0194 -0.0567 +58243TIP3 OH286335 6.203 10.462 11.384 -0.0445 0.4477 0.0370 +58243TIP3 H186336 6.267 10.464 11.313 -0.7919 0.4950 -0.6580 +58243TIP3 H286337 6.206 10.549 11.421 -0.5376 0.8251 -0.7727 +58244TIP3 OH286338 6.008 3.364 10.654 0.1866 0.1135 -0.2070 +58244TIP3 H186339 6.072 3.406 10.597 0.8843 -0.5661 0.0578 +58244TIP3 H286340 5.923 3.397 10.624 0.6941 1.7076 -0.0033 +58245TIP3 OH286341 6.069 9.916 12.872 -0.0752 0.3170 0.4877 +58245TIP3 H186342 6.158 9.882 12.875 0.1905 0.9885 0.3802 +58245TIP3 H286343 6.067 9.972 12.794 -0.2416 1.2285 1.1246 +58246TIP3 OH286344 8.913 2.546 13.572 0.0209 0.3059 -0.2143 +58246TIP3 H186345 8.982 2.612 13.579 -0.5551 0.9128 -0.1791 +58246TIP3 H286346 8.959 2.465 13.548 0.5220 1.2245 -2.6332 +58247TIP3 OH286347 6.090 5.727 12.437 -0.2275 0.0553 -0.0281 +58247TIP3 H186348 6.083 5.734 12.342 -2.6224 -0.7036 0.0131 +58247TIP3 H286349 6.103 5.817 12.467 0.8396 0.2649 -1.0681 +58248TIP3 OH286350 1.976 2.824 1.924 0.3893 0.2315 -0.2551 +58248TIP3 H186351 2.008 2.883 1.993 0.6298 0.1513 -0.2962 +58248TIP3 H286352 1.904 2.776 1.965 2.3222 -1.8885 0.9157 +58249TIP3 OH286353 10.140 4.017 20.957 -0.2901 -0.2162 -0.0831 +58249TIP3 H186354 10.098 3.998 20.874 -0.3232 1.1232 -0.4027 +58249TIP3 H286355 10.124 4.110 20.971 1.9957 0.2154 0.0895 +58250TIP3 OH286356 2.486 8.295 14.117 -0.4054 -0.1102 -0.1040 +58250TIP3 H186357 2.413 8.242 14.085 0.4267 -1.4370 0.1121 +58250TIP3 H286358 2.558 8.232 14.128 0.0113 0.6815 2.2404 +58251TIP3 OH286359 9.222 8.101 14.433 -0.4002 0.1504 -0.2765 +58251TIP3 H186360 9.264 8.141 14.510 2.2862 -1.1146 -0.9684 +58251TIP3 H286361 9.295 8.077 14.376 -2.1472 -1.7322 -1.8652 +58252TIP3 OH286362 9.914 3.843 9.031 0.1981 -0.1432 -0.6436 +58252TIP3 H186363 10.008 3.859 9.020 0.3173 0.4514 0.9248 +58252TIP3 H286364 9.908 3.787 9.109 -0.7090 -1.0054 -1.3093 +58253TIP3 OH286365 5.790 7.622 10.108 0.1211 0.5424 -0.3864 +58253TIP3 H186366 5.883 7.604 10.092 0.0186 -1.0704 0.5323 +58253TIP3 H286367 5.748 7.610 10.023 0.5712 -0.1928 -0.5124 +58254TIP3 OH286368 0.054 5.158 13.655 0.0111 -0.1761 -0.2248 +58254TIP3 H186369 0.065 5.233 13.713 -0.9540 0.1063 -0.3926 +58254TIP3 H286370 -0.032 5.171 13.614 1.1426 0.2941 -2.6465 +58255TIP3 OH286371 1.842 4.180 11.669 -0.4278 -0.1465 0.0453 +58255TIP3 H186372 1.933 4.150 11.676 -0.2723 0.0619 -0.9812 +58255TIP3 H286373 1.795 4.129 11.735 -0.0759 -2.2090 -1.2226 +58256TIP3 OH286374 5.289 7.778 20.317 -0.3204 0.0034 -0.2775 +58256TIP3 H186375 5.335 7.809 20.239 -0.2216 2.5640 0.6876 +58256TIP3 H286376 5.341 7.705 20.349 -0.7283 -1.5621 -2.9118 +58257TIP3 OH286377 8.288 9.153 15.049 0.4810 -0.5386 0.2005 +58257TIP3 H186378 8.270 9.228 14.992 0.8977 -0.3850 0.2671 +58257TIP3 H286379 8.384 9.148 15.052 0.4624 -0.6012 0.8151 +58258TIP3 OH286380 9.602 1.767 19.530 0.4159 -0.2645 -0.2053 +58258TIP3 H186381 9.520 1.805 19.499 1.4274 1.1551 -1.3076 +58258TIP3 H286382 9.576 1.705 19.598 -1.6330 -0.7108 -1.3056 +58259TIP3 OH286383 0.421 6.930 11.349 -0.2764 0.7372 0.0636 +58259TIP3 H186384 0.461 6.889 11.272 1.0169 0.6207 0.7611 +58259TIP3 H286385 0.391 6.856 11.402 1.5247 0.6555 1.0431 +58260TIP3 OH286386 2.506 1.114 14.034 -0.0824 -0.2030 0.2102 +58260TIP3 H186387 2.482 1.173 14.105 0.4915 0.3183 -0.0169 +58260TIP3 H286388 2.431 1.056 14.024 -1.6815 1.9050 -1.0825 +58261TIP3 OH286389 3.296 8.960 10.403 0.7847 0.1791 -0.0770 +58261TIP3 H186390 3.308 8.894 10.472 -2.0771 0.8024 1.1756 +58261TIP3 H286391 3.330 9.041 10.441 1.6344 0.0038 -0.4588 +58262TIP3 OH286392 5.244 0.311 10.150 0.4238 -0.3250 -0.0917 +58262TIP3 H186393 5.233 0.218 10.132 -1.5631 -0.3151 0.8230 +58262TIP3 H286394 5.331 0.317 10.190 0.8608 -1.6683 -0.7619 +58263TIP3 OH286395 8.985 6.474 8.442 -0.3016 0.4779 0.5134 +58263TIP3 H186396 9.049 6.429 8.387 -1.1201 -0.2568 0.1404 +58263TIP3 H286397 8.928 6.519 8.379 -0.6594 0.4317 0.8057 +58264TIP3 OH286398 4.116 7.462 23.252 -0.2120 -0.0036 0.2482 +58264TIP3 H186399 4.117 7.476 23.158 -1.0925 0.7706 0.3353 +58264TIP3 H286400 4.126 7.550 23.289 -1.7055 -0.0613 0.8610 +58265TIP3 OH286401 0.618 5.740 15.075 -0.1421 0.1268 0.2643 +58265TIP3 H186402 0.525 5.719 15.061 -0.3203 0.1390 1.3304 +58265TIP3 H286403 0.658 5.656 15.099 0.3544 -0.0869 -1.2350 +58266TIP3 OH286404 1.194 11.269 8.016 -0.1460 -0.6521 -0.3820 +58266TIP3 H186405 1.153 11.340 7.967 2.0126 0.2537 -1.0018 +58266TIP3 H286406 1.261 11.235 7.957 1.3936 -0.6560 1.2867 +58267TIP3 OH286407 10.336 0.888 12.360 -0.0025 0.2082 -0.5947 +58267TIP3 H186408 10.284 0.955 12.316 0.9129 -0.3862 -2.7082 +58267TIP3 H286409 10.426 0.919 12.353 0.2437 -0.3434 0.0525 +58268TIP3 OH286410 1.178 5.090 13.227 0.6797 -0.3159 -0.0536 +58268TIP3 H186411 1.091 5.054 13.242 0.9003 -0.9642 -0.3115 +58268TIP3 H286412 1.173 5.179 13.260 -0.0912 -0.3400 -0.0955 +58269TIP3 OH286413 0.636 1.728 12.744 0.1404 0.0371 0.5775 +58269TIP3 H186414 0.541 1.731 12.734 0.2143 -0.5753 -0.4073 +58269TIP3 H286415 0.670 1.778 12.670 0.5681 2.5673 2.3302 +58270TIP3 OH286416 4.947 2.847 7.501 -0.1566 0.1475 -0.1743 +58270TIP3 H186417 4.947 2.821 7.593 -0.3909 0.1708 -0.1659 +58270TIP3 H286418 5.017 2.796 7.461 0.7773 1.0491 0.2715 +58271TIP3 OH286419 10.476 0.727 14.542 -0.3351 0.1638 -0.4220 +58271TIP3 H186420 10.500 0.819 14.553 2.3908 -0.3745 -1.0224 +58271TIP3 H286421 10.490 0.710 14.449 0.1632 -1.0632 -0.1440 +58272TIP3 OH286422 6.735 6.010 22.019 -0.2284 -0.2580 0.3514 +58272TIP3 H186423 6.704 5.919 22.018 -0.3381 -0.2708 1.9159 +58272TIP3 H286424 6.677 6.056 21.958 -0.0848 -1.2556 -0.5624 +58273TIP3 OH286425 1.628 7.420 12.832 -0.2504 0.1399 -0.0659 +58273TIP3 H186426 1.642 7.340 12.882 -0.1690 -1.1061 -1.9956 +58273TIP3 H286427 1.714 7.462 12.831 0.5718 -1.4281 -1.7226 +58274TIP3 OH286428 7.653 4.118 9.585 -0.5782 0.1428 -0.3076 +58274TIP3 H186429 7.639 4.167 9.666 0.0286 -1.0261 0.5375 +58274TIP3 H286430 7.569 4.075 9.568 -0.3462 -0.6256 0.4254 +58275TIP3 OH286431 9.431 8.699 15.274 -0.0047 0.1459 0.1910 +58275TIP3 H186432 9.388 8.784 15.287 0.0850 0.9273 -3.4759 +58275TIP3 H286433 9.520 8.722 15.245 -0.3463 -1.0589 -2.0254 +58276TIP3 OH286434 4.055 6.778 2.465 -0.1970 -0.2341 -0.2237 +58276TIP3 H186435 4.068 6.842 2.395 2.2726 -0.6641 -0.2379 +58276TIP3 H286436 4.014 6.828 2.536 0.4587 1.0412 -0.7170 +58277TIP3 OH286437 8.037 1.656 8.226 0.0256 0.3896 -0.3776 +58277TIP3 H186438 8.006 1.629 8.312 1.0966 -1.1587 -0.4403 +58277TIP3 H286439 8.105 1.593 8.204 1.2977 2.0333 -1.4300 +58278TIP3 OH286440 3.193 1.525 12.263 0.7573 -0.1428 0.1550 +58278TIP3 H186441 3.280 1.512 12.225 0.9749 -0.2938 0.6942 +58278TIP3 H286442 3.206 1.511 12.357 1.0075 3.8299 0.8824 +58279TIP3 OH286443 5.670 3.557 7.551 -0.1339 0.1168 0.0156 +58279TIP3 H186444 5.681 3.631 7.490 -1.3590 0.3175 0.0062 +58279TIP3 H286445 5.597 3.508 7.514 0.7505 -1.1948 -0.0443 +58280TIP3 OH286446 6.598 8.035 0.662 0.0885 -0.0469 -0.7632 +58280TIP3 H186447 6.580 7.946 0.633 -0.1666 -0.5645 0.8444 +58280TIP3 H286448 6.512 8.071 0.684 0.3546 -0.2249 0.7128 +58281TIP3 OH286449 7.050 9.259 13.587 -0.1128 0.5889 -0.1706 +58281TIP3 H186450 6.991 9.331 13.613 -0.9576 -0.5401 1.2171 +58281TIP3 H286451 7.136 9.286 13.620 -0.4680 0.8788 0.5488 +58282TIP3 OH286452 1.041 3.687 12.701 -0.2509 -0.3280 0.1386 +58282TIP3 H186453 1.034 3.595 12.727 0.8389 0.2692 2.9290 +58282TIP3 H286454 0.953 3.722 12.716 -0.5780 -0.8066 -0.5878 +58283TIP3 OH286455 2.324 7.905 7.524 0.0380 -0.0586 -0.1892 +58283TIP3 H186456 2.243 7.935 7.567 0.8385 -1.0434 2.1922 +58283TIP3 H286457 2.387 7.974 7.544 0.4646 -0.6126 0.4118 +58284TIP3 OH286458 7.102 6.274 14.442 0.3785 -0.0181 -0.0411 +58284TIP3 H186459 7.022 6.271 14.494 -0.3716 0.6034 -1.1087 +58284TIP3 H286460 7.136 6.185 14.444 0.8234 0.1565 2.1510 +58285TIP3 OH286461 6.658 7.598 2.730 -0.0757 0.6257 0.0015 +58285TIP3 H186462 6.713 7.658 2.779 -0.1831 0.4327 0.3670 +58285TIP3 H286463 6.645 7.523 2.789 -0.1155 0.3388 -0.3617 +58286TIP3 OH286464 5.093 8.091 10.926 -0.2556 0.3880 -0.4331 +58286TIP3 H186465 5.039 8.033 10.979 0.7461 0.3355 0.5587 +58286TIP3 H286466 5.092 8.175 10.972 2.5268 -0.2745 1.0638 +58287TIP3 OH286467 2.334 10.714 11.546 0.4013 0.4626 -0.2957 +58287TIP3 H186468 2.318 10.768 11.469 1.7802 0.9475 -0.2843 +58287TIP3 H286469 2.424 10.735 11.572 -0.3129 1.0315 2.0044 +58288TIP3 OH286470 3.331 9.205 14.967 -0.7054 0.2136 -0.6967 +58288TIP3 H186471 3.403 9.234 14.911 -0.9847 -0.9392 -1.6706 +58288TIP3 H286472 3.358 9.118 14.997 -0.3882 0.9339 1.2911 +58289TIP3 OH286473 8.168 0.283 11.217 0.4195 -0.2102 0.1440 +58289TIP3 H186474 8.093 0.341 11.227 -1.4378 -2.7509 2.4660 +58289TIP3 H286475 8.213 0.287 11.301 0.5839 -1.6268 0.1502 +58290TIP3 OH286476 7.329 4.508 2.177 -0.0561 -0.2078 -0.7255 +58290TIP3 H186477 7.343 4.413 2.175 0.1698 -0.2501 0.9833 +58290TIP3 H286478 7.236 4.518 2.198 0.3185 -0.1131 1.0467 +58291TIP3 OH286479 6.522 6.541 13.093 0.0852 -0.3092 -0.2189 +58291TIP3 H186480 6.563 6.467 13.047 0.5867 0.5804 -1.2671 +58291TIP3 H286481 6.590 6.573 13.152 -0.4104 -1.1759 0.8524 +58292TIP3 OH286482 3.009 7.276 21.708 0.5767 0.5685 -0.0835 +58292TIP3 H186483 3.087 7.226 21.733 0.6754 -1.3175 -3.5819 +58292TIP3 H286484 3.044 7.359 21.676 1.0120 0.2963 -0.3233 +58293TIP3 OH286485 8.395 11.694 15.407 0.2418 -0.6789 0.5568 +58293TIP3 H186486 8.397 11.691 15.312 -0.8824 0.7806 0.4573 +58293TIP3 H286487 8.483 11.667 15.434 1.5369 1.6598 -0.9892 +58294TIP3 OH286488 3.424 8.282 11.452 0.3212 0.0937 -0.0232 +58294TIP3 H186489 3.390 8.196 11.476 0.1429 -0.4704 -2.0785 +58294TIP3 H286490 3.496 8.298 11.514 -1.7385 0.0235 2.5457 +58295TIP3 OH286491 0.861 7.869 8.776 0.2722 0.1847 0.9060 +58295TIP3 H186492 0.855 7.862 8.681 -2.3112 0.6777 0.9666 +58295TIP3 H286493 0.955 7.877 8.793 0.7712 0.8316 -1.6536 +58296TIP3 OH286494 2.464 2.514 21.540 -0.1071 0.4130 -0.1071 +58296TIP3 H186495 2.465 2.548 21.629 0.2001 0.5988 -0.1785 +58296TIP3 H286496 2.458 2.419 21.550 1.4768 0.3103 0.1557 +58297TIP3 OH286497 8.136 5.534 22.783 -0.7106 0.2705 -0.3752 +58297TIP3 H186498 8.093 5.534 22.698 -0.6386 2.0381 -0.4470 +58297TIP3 H286499 8.078 5.585 22.840 -0.2996 -0.0929 0.3898 +58298TIP3 OH286500 6.487 0.407 16.260 -0.0991 -0.1298 0.0937 +58298TIP3 H186501 6.564 0.434 16.210 -1.5451 0.3358 -2.0203 +58298TIP3 H286502 6.433 0.360 16.197 -1.5316 -0.4647 1.5228 +58299TIP3 OH286503 7.670 4.065 14.171 0.0763 -0.2424 -0.1815 +58299TIP3 H186504 7.602 4.116 14.215 -0.9869 -0.7631 -1.1742 +58299TIP3 H286505 7.747 4.121 14.174 -0.0739 -0.0700 1.9071 +58300TIP3 OH286506 2.706 2.039 3.025 -0.5430 0.0351 -0.1658 +58300TIP3 H186507 2.708 1.944 3.034 -0.0128 0.2363 2.7848 +58300TIP3 H286508 2.614 2.060 3.006 -0.6709 -1.0365 -0.7726 +58301TIP3 OH286509 2.885 6.986 11.488 -0.6661 0.2505 -0.2567 +58301TIP3 H186510 2.861 6.937 11.567 0.1107 -0.3367 -0.3759 +58301TIP3 H286511 2.858 7.076 11.506 -0.7675 0.0628 0.5589 +58302TIP3 OH286512 6.876 6.549 15.242 0.6619 0.2878 -0.1910 +58302TIP3 H186513 6.879 6.463 15.201 0.9254 1.1892 -2.2001 +58302TIP3 H286514 6.808 6.542 15.309 0.9022 -1.5482 -0.1034 +58303TIP3 OH286515 6.486 3.967 9.726 -0.4336 -0.4578 -0.3913 +58303TIP3 H186516 6.508 3.980 9.818 -0.6923 1.3218 -0.5459 +58303TIP3 H286517 6.529 3.884 9.703 4.8182 1.7626 -0.1835 +58304TIP3 OH286518 10.638 6.216 12.930 -0.7340 0.2246 0.1560 +58304TIP3 H186519 10.728 6.227 12.961 -0.7227 0.0147 0.1981 +58304TIP3 H286520 10.586 6.209 13.010 -0.5092 -1.9870 0.1694 +58305TIP3 OH286521 7.757 7.749 22.853 -0.0295 0.5363 -0.5199 +58305TIP3 H186522 7.757 7.715 22.764 -0.1444 1.1542 -0.7623 +58305TIP3 H286523 7.766 7.672 22.909 -0.7217 0.0736 -1.0407 +58306TIP3 OH286524 9.788 4.345 8.042 -0.7187 -0.1985 0.1398 +58306TIP3 H186525 9.704 4.331 7.999 -0.8237 0.2544 0.1922 +58306TIP3 H286526 9.850 4.294 7.990 -1.1116 -1.0007 0.4310 +58307TIP3 OH286527 10.819 7.297 14.785 -0.1672 -0.5409 -0.5865 +58307TIP3 H186528 10.783 7.385 14.779 0.3029 -0.4591 -3.3301 +58307TIP3 H286529 10.742 7.240 14.781 -0.3643 -0.2792 -0.5836 +58308TIP3 OH286530 8.149 9.253 21.715 0.0118 -0.3325 0.2177 +58308TIP3 H186531 8.217 9.292 21.660 -1.7052 0.2515 -1.6247 +58308TIP3 H286532 8.127 9.171 21.671 -2.4319 0.8371 -0.9315 +58309TIP3 OH286533 5.853 2.078 2.213 -0.4238 0.4971 -0.0981 +58309TIP3 H186534 5.759 2.064 2.219 -0.5077 0.5654 -1.1394 +58309TIP3 H286535 5.890 2.025 2.284 -1.2086 0.1419 0.0542 +58310TIP3 OH286536 3.811 4.271 12.399 -0.2988 -0.2134 -0.4587 +58310TIP3 H186537 3.738 4.240 12.346 -0.4640 0.3654 -0.5705 +58310TIP3 H286538 3.870 4.195 12.405 -0.3560 -0.3323 -1.3291 +58311TIP3 OH286539 11.435 2.745 14.995 -0.0068 -0.5948 0.0802 +58311TIP3 H186540 11.355 2.723 14.947 1.3872 -4.0446 -0.9581 +58311TIP3 H286541 11.413 2.730 15.087 -0.8791 -0.1837 -0.0480 +58312TIP3 OH286542 10.795 8.078 12.475 0.4827 -0.1063 0.3494 +58312TIP3 H186543 10.801 8.019 12.400 2.1191 1.9748 -1.2528 +58312TIP3 H286544 10.784 8.165 12.437 1.4294 1.0333 2.5204 +58313TIP3 OH286545 9.641 10.693 8.437 0.9547 -0.2135 0.3836 +58313TIP3 H186546 9.681 10.618 8.393 2.1180 1.3162 -1.3039 +58313TIP3 H286547 9.712 10.756 8.447 -0.0864 0.8584 1.3364 +58314TIP3 OH286548 6.057 8.717 10.077 -0.6570 0.3064 0.0134 +58314TIP3 H186549 6.030 8.635 10.034 -1.0522 0.3140 0.2418 +58314TIP3 H286550 5.999 8.724 10.152 -0.7038 0.8584 -0.0728 +58315TIP3 OH286551 8.906 5.153 1.759 -0.1604 0.1677 0.0876 +58315TIP3 H186552 8.840 5.083 1.761 0.2634 -0.2174 1.2692 +58315TIP3 H286553 8.934 5.163 1.850 0.7017 1.0181 -0.2495 +58316TIP3 OH286554 5.709 5.440 13.321 0.4838 0.0526 -0.3033 +58316TIP3 H186555 5.623 5.397 13.327 0.2834 0.5165 0.3151 +58316TIP3 H286556 5.760 5.401 13.392 0.8500 -0.3523 -0.7833 +58317TIP3 OH286557 3.673 5.121 19.829 0.3968 -0.1079 0.5152 +58317TIP3 H186558 3.722 5.044 19.859 1.1299 0.2984 0.3890 +58317TIP3 H286559 3.732 5.195 19.847 0.3578 0.2661 -0.7881 +58318TIP3 OH286560 7.199 9.547 10.488 0.0820 0.2057 -0.6844 +58318TIP3 H186561 7.234 9.472 10.537 0.5564 0.2810 -0.9059 +58318TIP3 H286562 7.276 9.600 10.468 -0.4970 2.2574 1.9686 +58319TIP3 OH286563 3.032 9.692 1.133 0.7279 -0.5934 0.5244 +58319TIP3 H186564 3.081 9.665 1.211 2.7822 1.3970 0.0266 +58319TIP3 H286565 3.066 9.780 1.113 -2.0626 0.3034 -0.7412 +58320TIP3 OH286566 7.871 2.296 14.282 -0.0233 -0.3113 -0.3612 +58320TIP3 H186567 7.865 2.312 14.376 -0.5404 -0.4369 -0.3676 +58320TIP3 H286568 7.826 2.372 14.243 0.5167 -0.0731 -0.5212 +58321TIP3 OH286569 8.067 11.039 14.116 0.5646 0.3574 0.0714 +58321TIP3 H186570 8.000 11.095 14.154 0.6370 0.7160 -0.3203 +58321TIP3 H286571 8.024 10.955 14.101 0.6427 0.0820 1.3067 +58322TIP3 OH286572 0.000 10.690 11.200 0.0809 0.0501 -0.1598 +58322TIP3 H186573 0.009 10.604 11.159 -0.6365 0.0995 -0.4458 +58322TIP3 H286574 0.037 10.680 11.287 -2.0388 -1.1971 0.6651 +58323TIP3 OH286575 11.609 0.078 0.606 0.1237 0.0189 1.3547 +58323TIP3 H186576 11.607 0.144 0.675 -1.2071 -0.5704 1.9062 +58323TIP3 H286577 11.527 0.030 0.616 -0.8319 0.8033 -1.4952 +58324TIP3 OH286578 9.723 0.989 8.134 0.1566 0.3853 0.4494 +58324TIP3 H186579 9.653 1.019 8.192 0.3797 1.3418 0.2318 +58324TIP3 H286580 9.700 1.023 8.048 -0.2323 -1.1260 -0.0815 +58325TIP3 OH286581 2.103 10.311 0.532 0.1364 -0.2809 -0.0881 +58325TIP3 H186582 2.147 10.291 0.615 1.8911 -1.0624 -1.1444 +58325TIP3 H286583 2.130 10.241 0.473 -0.1669 0.8602 -1.6359 +58326TIP3 OH286584 9.388 2.229 15.500 -0.1567 0.8522 0.3109 +58326TIP3 H186585 9.421 2.166 15.436 0.2356 0.6997 0.6585 +58326TIP3 H286586 9.451 2.301 15.498 -1.5525 2.1185 -1.4008 +58327TIP3 OH286587 5.683 9.611 1.045 -0.3954 0.1683 0.1005 +58327TIP3 H186588 5.695 9.612 1.140 0.3841 -0.2143 0.0149 +58327TIP3 H286589 5.601 9.563 1.031 0.0349 -0.7076 0.5271 +58328TIP3 OH286590 8.498 10.630 12.040 0.2342 0.2045 -0.5944 +58328TIP3 H186591 8.535 10.546 12.012 1.2045 0.6275 -0.6250 +58328TIP3 H286592 8.466 10.614 12.129 0.0969 -0.2901 -0.7324 +58329TIP3 OH286593 7.227 1.006 14.586 0.0923 0.3487 -0.3273 +58329TIP3 H186594 7.225 1.024 14.680 2.1172 -2.9314 0.5163 +58329TIP3 H286595 7.164 0.934 14.574 0.9572 -0.3008 -1.1381 +58330TIP3 OH286596 5.596 5.626 13.632 -0.3983 -0.2401 0.2065 +58330TIP3 H186597 5.652 5.698 13.600 0.4330 -1.9532 -2.4755 +58330TIP3 H286598 5.655 5.573 13.686 -0.4746 -0.0685 0.4670 +58331TIP3 OH286599 3.994 11.414 11.775 0.4702 0.0549 0.5517 +58331TIP3 H186600 4.072 11.426 11.830 0.8902 0.7168 -0.1569 +58331TIP3 H286601 3.956 11.502 11.769 0.4956 0.0152 -0.2963 +58332TIP3 OH286602 11.014 8.266 9.720 0.2378 0.0463 0.6135 +58332TIP3 H186603 10.994 8.274 9.813 -1.8129 -1.0889 0.3405 +58332TIP3 H286604 10.961 8.335 9.679 1.5035 0.8591 0.2962 +58333TIP3 OH286605 3.787 11.595 9.900 0.1025 0.4632 -0.3059 +58333TIP3 H186606 3.774 11.563 9.810 -1.2581 0.1491 -0.0286 +58333TIP3 H286607 3.829 11.523 9.945 -1.2362 -0.2599 -0.1598 +58334TIP3 OH286608 2.183 1.663 12.756 -0.1081 0.1597 0.1440 +58334TIP3 H186609 2.208 1.708 12.675 -0.2276 2.8536 1.5065 +58334TIP3 H286610 2.241 1.698 12.823 -1.0205 -0.8567 1.5385 +58335TIP3 OH286611 5.727 10.173 8.043 0.1102 -0.5946 -0.0055 +58335TIP3 H186612 5.695 10.234 7.977 0.3703 -0.9630 -0.4791 +58335TIP3 H286613 5.661 10.177 8.113 -1.3642 -1.8307 -1.2468 +58336TIP3 OH286614 0.399 9.622 14.390 0.0365 -0.3096 0.0343 +58336TIP3 H186615 0.469 9.678 14.356 -0.9714 1.7175 1.1467 +58336TIP3 H286616 0.439 9.575 14.463 0.4263 0.3479 0.2564 +58337TIP3 OH286617 1.593 9.634 12.990 -0.3672 0.1071 0.4447 +58337TIP3 H186618 1.651 9.570 13.031 1.7392 1.4875 -0.2146 +58337TIP3 H286619 1.585 9.604 12.899 -2.4125 -1.1624 0.9562 +58338TIP3 OH286620 10.318 11.175 10.535 -0.7487 0.0238 0.6058 +58338TIP3 H186621 10.283 11.099 10.489 1.4141 -1.2977 0.9729 +58338TIP3 H286622 10.305 11.154 10.628 0.6080 -0.3470 0.7360 +58339TIP3 OH286623 5.647 8.529 9.592 0.3134 -0.0692 -0.8558 +58339TIP3 H186624 5.699 8.449 9.588 0.2239 -0.2322 0.8298 +58339TIP3 H286625 5.709 8.599 9.570 0.9517 -0.3869 -0.1095 +58340TIP3 OH286626 4.427 9.465 12.781 0.8002 -0.3137 0.4883 +58340TIP3 H186627 4.466 9.409 12.848 -1.4579 -1.6860 0.7208 +58340TIP3 H286628 4.386 9.536 12.830 0.4557 -0.4949 0.4666 +58341TIP3 OH286629 2.384 5.367 1.309 -0.1122 0.1864 -0.1146 +58341TIP3 H186630 2.324 5.328 1.373 0.6739 0.1466 0.6093 +58341TIP3 H286631 2.419 5.445 1.352 -1.5655 1.6874 -1.4993 +58342TIP3 OH286632 8.371 10.355 2.590 0.0462 0.2572 0.2898 +58342TIP3 H186633 8.360 10.350 2.495 0.9361 -0.7184 0.2235 +58342TIP3 H286634 8.290 10.395 2.622 0.6780 2.8004 -1.0807 +58343TIP3 OH286635 8.786 7.128 12.340 -0.6826 0.1210 -0.0616 +58343TIP3 H186636 8.739 7.171 12.268 1.0027 1.5228 -0.3828 +58343TIP3 H286637 8.878 7.151 12.326 0.4426 -3.8961 -0.4276 +58344TIP3 OH286638 2.277 8.754 10.743 0.7037 -0.2167 0.2914 +58344TIP3 H186639 2.252 8.696 10.815 -0.6659 1.5934 1.3352 +58344TIP3 H286640 2.369 8.774 10.759 0.4414 0.0676 1.4924 +58345TIP3 OH286641 1.631 6.676 13.362 1.1131 0.0886 -0.1908 +58345TIP3 H186642 1.707 6.619 13.374 0.6639 -0.3757 0.5129 +58345TIP3 H286643 1.668 6.762 13.340 1.8462 -0.1024 0.2836 +58346TIP3 OH286644 11.430 2.560 11.043 0.0485 -0.2616 -0.1655 +58346TIP3 H186645 11.485 2.531 11.115 0.6010 1.9021 0.3685 +58346TIP3 H286646 11.488 2.559 10.967 0.1337 -0.3319 -0.1001 +58347TIP3 OH286647 6.784 7.228 8.312 -0.6534 0.1254 0.0009 +58347TIP3 H186648 6.788 7.301 8.374 0.8905 -0.4067 0.5714 +58347TIP3 H286649 6.784 7.270 8.226 -0.3480 0.8201 0.3270 +58348TIP3 OH286650 8.763 8.794 8.892 -0.0210 0.5009 -0.4148 +58348TIP3 H186651 8.704 8.817 8.964 -1.0127 -0.9214 -0.7270 +58348TIP3 H286652 8.840 8.848 8.906 -1.4264 2.5333 -0.0538 +58349TIP3 OH286653 1.537 5.964 9.358 -0.1462 -0.8154 -0.4329 +58349TIP3 H186654 1.631 5.980 9.365 -0.3024 -0.1648 0.3968 +58349TIP3 H286655 1.513 5.995 9.271 -0.0767 1.7533 0.3828 +58350TIP3 OH286656 10.783 6.819 9.969 -0.1340 -0.1089 0.1317 +58350TIP3 H186657 10.852 6.878 9.937 0.1198 -0.2661 0.3812 +58350TIP3 H286658 10.786 6.745 9.910 0.5835 -0.5680 0.7232 +58351TIP3 OH286659 1.178 6.611 11.697 -0.6405 0.1104 0.3125 +58351TIP3 H186660 1.120 6.567 11.635 1.1611 0.1438 -1.4990 +58351TIP3 H286661 1.265 6.578 11.676 0.6088 3.2485 -0.0694 +58352TIP3 OH286662 1.736 9.884 22.428 -0.4023 0.1345 0.2039 +58352TIP3 H186663 1.670 9.952 22.428 0.7617 1.3098 0.8425 +58352TIP3 H286664 1.713 9.827 22.501 -0.6798 0.5676 0.4549 +58353TIP3 OH286665 3.996 11.398 22.646 -0.1675 0.0664 0.0244 +58353TIP3 H186666 4.066 11.456 22.678 0.4572 -0.5361 -0.2398 +58353TIP3 H286667 3.949 11.451 22.582 -1.1993 1.1720 1.5903 +58354TIP3 OH286668 4.176 8.691 12.857 -0.1716 0.4191 0.0100 +58354TIP3 H186669 4.170 8.686 12.953 1.5845 0.4455 0.1546 +58354TIP3 H286670 4.224 8.612 12.833 -0.2258 0.6336 -0.8049 +58355TIP3 OH286671 6.609 11.330 12.845 -0.4733 0.2194 -0.4866 +58355TIP3 H186672 6.623 11.374 12.929 -1.2297 0.0456 -0.2631 +58355TIP3 H286673 6.671 11.372 12.785 -0.0231 0.4337 0.1248 +58356TIP3 OH286674 9.463 3.405 9.738 -0.0231 0.0489 0.2110 +58356TIP3 H186675 9.462 3.309 9.736 -0.7157 0.0024 1.5524 +58356TIP3 H286676 9.427 3.427 9.824 -2.6522 1.5316 -1.1545 +58357TIP3 OH286677 7.521 9.893 15.842 -0.3579 -0.3611 -0.1539 +58357TIP3 H186678 7.596 9.910 15.899 -1.7211 -0.7815 1.8594 +58357TIP3 H286679 7.446 9.893 15.901 -1.9084 -0.3454 -2.0564 +58358TIP3 OH286680 6.423 1.140 1.983 -0.4477 0.0904 0.4781 +58358TIP3 H186681 6.407 1.233 1.969 1.0607 0.2301 -0.5675 +58358TIP3 H286682 6.473 1.136 2.064 2.3673 0.5649 -1.1158 +58359TIP3 OH286683 7.166 3.397 9.296 0.5085 0.5551 0.5471 +58359TIP3 H186684 7.137 3.331 9.358 -0.0309 -0.6009 -0.8857 +58359TIP3 H286685 7.145 3.480 9.339 -0.9478 -0.2108 1.4027 +58360TIP3 OH286686 6.289 8.414 9.141 0.5072 -0.0323 -0.2543 +58360TIP3 H186687 6.327 8.384 9.223 -1.6136 0.8213 1.1391 +58360TIP3 H286688 6.194 8.417 9.158 0.0852 1.1253 -2.4072 +58361TIP3 OH286689 8.252 10.745 13.606 -0.1764 0.5350 0.2688 +58361TIP3 H186690 8.293 10.822 13.567 0.1154 0.0649 -0.3903 +58361TIP3 H286691 8.180 10.723 13.546 -1.1060 1.0715 1.1639 +58362TIP3 OH286692 7.057 6.738 14.167 0.2205 -0.4904 0.3950 +58362TIP3 H186693 6.968 6.707 14.179 0.4268 -2.9187 -2.8553 +58362TIP3 H286694 7.104 6.662 14.133 2.9453 1.3465 -0.2706 +58363TIP3 OH286695 7.938 0.253 14.588 0.1441 0.8937 0.4961 +58363TIP3 H186696 8.011 0.315 14.591 0.7219 0.1856 1.3101 +58363TIP3 H286697 7.946 0.211 14.503 -1.1806 2.9933 -0.7783 +58364TIP3 OH286698 5.741 11.248 16.159 -0.1175 0.2461 -0.1092 +58364TIP3 H186699 5.673 11.226 16.223 -0.1805 0.4497 -0.1052 +58364TIP3 H286700 5.772 11.163 16.127 1.2666 0.0564 1.6036 +58365TIP3 OH286701 1.018 3.347 9.183 -0.1333 -0.5405 -0.2884 +58365TIP3 H186702 0.999 3.282 9.251 -0.2589 -1.2546 -0.9951 +58365TIP3 H286703 1.085 3.403 9.222 -2.4902 1.1006 1.6758 +58366TIP3 OH286704 7.321 4.490 9.118 -0.7154 0.0924 0.1089 +58366TIP3 H186705 7.234 4.451 9.120 -0.3266 -0.7996 0.4458 +58366TIP3 H286706 7.348 4.484 9.027 0.1215 -2.3230 0.4286 +58367TIP3 OH286707 4.939 3.285 15.056 -0.3083 0.0852 -0.0772 +58367TIP3 H186708 5.030 3.313 15.065 -0.3481 -0.0138 0.7052 +58367TIP3 H286709 4.889 3.354 15.098 -0.4967 -0.5071 0.6881 +58368TIP3 OH286710 1.391 9.466 3.274 -0.2296 0.8347 0.6414 +58368TIP3 H186711 1.475 9.503 3.248 -0.1257 0.0658 -0.1651 +58368TIP3 H286712 1.405 9.371 3.271 -2.1003 0.4569 -3.3227 +58369TIP3 OH286713 3.583 0.217 8.456 -0.2566 -0.5731 -0.2078 +58369TIP3 H186714 3.630 0.178 8.383 -0.9384 -0.8725 -0.4916 +58369TIP3 H286715 3.551 0.143 8.507 -0.5533 -0.3775 -0.1022 +58370TIP3 OH286716 2.041 0.512 15.390 -0.5079 -0.2596 -0.5676 +58370TIP3 H186717 2.136 0.508 15.375 -0.1605 -0.9164 1.4938 +58370TIP3 H286718 2.014 0.420 15.397 -1.7407 -0.1867 -3.3177 +58371TIP3 OH286719 10.314 8.615 10.496 0.1560 0.1525 -0.5655 +58371TIP3 H186720 10.273 8.694 10.460 2.0353 0.5889 -1.9177 +58371TIP3 H286721 10.382 8.648 10.554 -1.6928 -0.5646 2.1718 +58372TIP3 OH286722 7.952 3.258 12.234 0.9346 -0.0248 0.4826 +58372TIP3 H186723 7.907 3.271 12.150 -1.8357 -0.2021 1.8274 +58372TIP3 H286724 7.952 3.344 12.275 -0.6969 -0.5018 1.6015 +58373TIP3 OH286725 5.468 5.242 11.216 -0.4264 -0.8419 0.0157 +58373TIP3 H186726 5.384 5.239 11.262 -1.1278 0.4384 -1.1352 +58373TIP3 H286727 5.458 5.179 11.144 -0.3660 -0.7421 -0.0790 +58374TIP3 OH286728 5.906 3.852 15.303 0.0186 -0.1262 -0.2321 +58374TIP3 H186729 5.977 3.915 15.304 -1.0028 1.0883 -1.2277 +58374TIP3 H286730 5.913 3.806 15.387 2.9926 -1.2751 -0.9786 +58375TIP3 OH286731 10.836 5.371 12.221 0.2645 -0.0866 -0.1181 +58375TIP3 H186732 10.796 5.410 12.143 -1.5324 0.8182 1.1793 +58375TIP3 H286733 10.842 5.278 12.200 -0.4104 0.0978 -1.2413 +58376TIP3 OH286734 8.708 8.634 11.554 0.2939 -0.2402 -0.1042 +58376TIP3 H186735 8.692 8.665 11.644 -0.6046 3.8496 -1.4454 +58376TIP3 H286736 8.637 8.573 11.537 0.9477 -1.7751 2.1339 +58377TIP3 OH286737 10.228 8.744 11.101 -0.2344 0.0572 -0.5026 +58377TIP3 H186738 10.300 8.683 11.090 1.5405 2.0197 -0.2728 +58377TIP3 H286739 10.216 8.752 11.196 -0.2707 0.2635 -0.5225 +58378TIP3 OH286740 11.653 7.722 13.203 -0.0098 -0.1002 -0.2074 +58378TIP3 H186741 11.683 7.632 13.217 -0.1763 0.1408 2.0591 +58378TIP3 H286742 11.692 7.772 13.274 -1.5304 1.2363 -0.2385 +58379TIP3 OH286743 9.947 10.060 12.701 -0.1977 -0.0231 -0.1567 +58379TIP3 H186744 9.918 9.986 12.647 0.3077 0.8143 -1.6299 +58379TIP3 H286745 10.041 10.066 12.684 -0.3006 1.1951 -0.3659 +58380TIP3 OH286746 4.236 1.427 14.153 -0.0201 0.9415 0.3902 +58380TIP3 H186747 4.188 1.375 14.218 -1.1979 -0.0806 -1.2094 +58380TIP3 H286748 4.168 1.470 14.101 0.6743 -0.5727 -1.9700 +58381TIP3 OH286749 11.114 10.261 9.086 0.5555 -0.0678 0.0950 +58381TIP3 H186750 11.121 10.346 9.129 -1.8003 0.9731 -1.3581 +58381TIP3 H286751 11.087 10.201 9.155 1.5048 0.5122 0.9896 +58382TIP3 OH286752 7.637 3.000 11.080 -0.4531 -0.4020 -0.4382 +58382TIP3 H186753 7.648 2.905 11.082 -2.5414 -0.8183 -3.2141 +58382TIP3 H286754 7.690 3.028 11.006 -1.5427 0.2872 -0.9719 +58383TIP3 OH286755 2.640 6.031 10.507 0.0021 -0.3439 -0.0330 +58383TIP3 H186756 2.697 5.956 10.520 0.1815 -0.1147 0.5318 +58383TIP3 H286757 2.622 6.032 10.413 -1.1766 -1.9548 0.1203 +58384TIP3 OH286758 8.004 0.703 8.976 0.0576 -0.0578 0.3069 +58384TIP3 H186759 7.937 0.771 8.968 0.5495 0.5987 1.6007 +58384TIP3 H286760 8.072 0.742 9.030 1.9983 -0.3575 -1.7734 +58385TIP3 OH286761 0.043 2.217 7.519 0.3686 0.4749 -0.2169 +58385TIP3 H186762 0.073 2.206 7.609 1.0992 0.6266 -0.4337 +58385TIP3 H286763 0.056 2.131 7.479 -1.4123 -0.0352 0.2244 +58386TIP3 OH286764 4.235 0.306 8.967 -0.4830 0.2843 0.2938 +58386TIP3 H186765 4.315 0.308 8.915 -1.7928 -0.1502 -1.8493 +58386TIP3 H286766 4.264 0.280 9.054 1.5862 -0.7836 -0.6409 +58387TIP3 OH286767 3.347 11.335 10.204 -0.5433 0.3221 0.0557 +58387TIP3 H186768 3.279 11.279 10.242 -0.5201 0.6887 0.6502 +58387TIP3 H286769 3.407 11.352 10.276 -0.7904 1.4832 0.0077 +58388TIP3 OH286770 7.791 0.018 13.419 0.1773 0.1795 -0.3056 +58388TIP3 H186771 7.738 -0.061 13.429 2.0629 -1.1092 -0.0669 +58388TIP3 H286772 7.735 0.088 13.453 -1.3901 -1.0873 -0.1415 +58389TIP3 OH286773 10.280 10.618 20.045 -0.6642 0.7866 -0.0860 +58389TIP3 H186774 10.373 10.637 20.045 -0.4616 0.0350 1.4800 +58389TIP3 H286775 10.258 10.601 19.954 1.1129 -0.7481 -0.2778 +58390TIP3 OH286776 3.087 2.227 11.555 0.4386 0.3673 -0.2640 +58390TIP3 H186777 3.018 2.161 11.558 0.0861 0.6692 -1.4520 +58390TIP3 H286778 3.143 2.206 11.630 -0.5675 -0.2775 0.3340 +58391TIP3 OH286779 5.151 10.227 12.021 -0.4652 -0.4711 -0.8058 +58391TIP3 H186780 5.139 10.214 12.115 1.3855 0.2719 -0.4188 +58391TIP3 H286781 5.136 10.320 12.007 1.6564 -0.0669 -0.7634 +58392TIP3 OH286782 11.245 11.002 13.770 -0.2658 -0.0444 0.1074 +58392TIP3 H186783 11.285 11.021 13.685 0.3674 -1.1205 0.1489 +58392TIP3 H286784 11.167 11.058 13.773 1.3787 2.3521 0.1841 +58393TIP3 OH286785 2.179 8.973 13.220 -0.1350 -0.3642 -0.1858 +58393TIP3 H186786 2.150 8.973 13.129 0.1532 -0.0710 -0.2793 +58393TIP3 H286787 2.193 9.065 13.241 0.3058 -0.4669 -0.0076 +58394TIP3 OH286788 1.925 2.359 2.658 0.3075 0.3188 0.2785 +58394TIP3 H186789 1.883 2.438 2.691 -0.5591 -0.1089 0.2215 +58394TIP3 H286790 1.877 2.287 2.700 -0.1144 -0.2185 -1.0688 +58395TIP3 OH286791 3.987 6.191 8.243 0.1949 0.8047 -0.5164 +58395TIP3 H186792 3.939 6.203 8.325 -0.1982 1.6187 -0.8559 +58395TIP3 H286793 3.987 6.278 8.202 0.3992 0.4098 -1.3731 +58396TIP3 OH286794 10.006 9.243 3.483 -0.2110 0.9955 0.1886 +58396TIP3 H186795 10.098 9.216 3.485 -0.0510 1.5673 0.7620 +58396TIP3 H286796 9.957 9.164 3.506 0.0075 0.2085 -1.7727 +58397TIP3 OH286797 6.331 7.548 10.421 0.1538 -0.2861 0.2946 +58397TIP3 H186798 6.326 7.453 10.413 2.0139 -0.3521 -0.4576 +58397TIP3 H286799 6.356 7.563 10.513 -0.7304 -0.4722 0.5762 +58398TIP3 OH286800 3.751 6.294 10.388 -0.2592 0.3591 -0.3457 +58398TIP3 H186801 3.756 6.273 10.481 -1.0720 0.3954 -0.2873 +58398TIP3 H286802 3.827 6.351 10.372 0.4611 -0.4717 0.0650 +58399TIP3 OH286803 5.427 3.163 10.563 -0.5506 0.2501 -0.5220 +58399TIP3 H186804 5.520 3.144 10.549 -0.4738 -0.4839 0.8171 +58399TIP3 H286805 5.381 3.103 10.504 -0.1843 1.2766 -1.8949 +58400TIP3 OH286806 6.614 7.227 23.320 -0.5506 -0.0220 -0.2425 +58400TIP3 H186807 6.538 7.200 23.372 1.2011 -0.2531 2.3783 +58400TIP3 H286808 6.628 7.154 23.260 -0.3857 -1.6251 1.6251 +58401TIP3 OH286809 1.359 5.663 9.927 -0.5332 0.1716 0.5249 +58401TIP3 H186810 1.326 5.640 10.013 -1.5613 0.6179 0.2621 +58401TIP3 H286811 1.448 5.693 9.943 -0.5883 -0.0975 1.3792 +58402TIP3 OH286812 9.823 0.313 9.487 -0.1092 -0.0800 -0.6748 +58402TIP3 H186813 9.749 0.350 9.438 -0.6684 -0.0002 0.2032 +58402TIP3 H286814 9.783 0.275 9.565 0.9823 1.8921 0.9430 +58403TIP3 OH286815 3.174 9.035 16.288 -0.4274 0.3773 0.3239 +58403TIP3 H186816 3.256 9.085 16.283 -0.5313 0.4519 -0.8118 +58403TIP3 H286817 3.158 9.025 16.382 0.6343 0.7690 0.5619 +58404TIP3 OH286818 0.224 1.718 9.871 0.3276 -0.2937 -0.0388 +58404TIP3 H186819 0.141 1.688 9.834 -1.0715 2.4976 0.5986 +58404TIP3 H286820 0.274 1.749 9.795 0.0112 -0.2611 -0.2339 +58405TIP3 OH286821 7.145 2.660 14.347 -0.2588 0.6475 -0.8107 +58405TIP3 H186822 7.054 2.680 14.368 0.5543 1.5190 2.4741 +58405TIP3 H286823 7.170 2.592 14.410 0.5493 -2.0340 -3.7675 +58406TIP3 OH286824 0.534 4.425 13.866 0.3021 0.4358 0.2878 +58406TIP3 H186825 0.556 4.345 13.914 0.8450 0.4993 0.1601 +58406TIP3 H286826 0.562 4.496 13.923 0.2891 0.5240 0.1845 +58407TIP3 OH286827 10.687 7.434 11.518 0.3448 0.1418 0.3883 +58407TIP3 H186828 10.741 7.496 11.566 0.7542 0.4171 -0.4095 +58407TIP3 H286829 10.645 7.486 11.450 -0.3399 -0.2167 0.5240 +58408TIP3 OH286830 1.832 7.078 13.544 -0.1134 -0.3309 -0.4591 +58408TIP3 H186831 1.896 7.141 13.579 -0.8651 -0.4271 1.1688 +58408TIP3 H286832 1.747 7.116 13.566 -0.5962 -1.0394 -1.0808 +58409TIP3 OH286833 6.102 5.315 10.407 -0.2291 0.0088 0.2350 +58409TIP3 H186834 6.145 5.306 10.492 1.4604 -0.9081 -0.6627 +58409TIP3 H286835 6.153 5.382 10.362 0.1812 -0.9480 -0.7727 +58410TIP3 OH286836 5.496 2.916 11.292 0.2579 0.3405 0.5581 +58410TIP3 H186837 5.466 2.862 11.218 0.9035 0.7718 -0.0251 +58410TIP3 H286838 5.428 2.982 11.302 -0.9695 -1.0452 1.8156 +58411TIP3 OH286839 10.031 11.405 10.410 -0.3768 -0.0980 -0.1481 +58411TIP3 H186840 9.973 11.471 10.449 0.2839 -0.5804 1.7192 +58411TIP3 H286841 9.982 11.323 10.416 0.0379 -0.3087 0.3730 +58412TIP3 OH286842 9.362 3.128 14.954 0.0538 0.1448 0.6590 +58412TIP3 H186843 9.314 3.159 14.877 1.1509 -0.9007 -0.4952 +58412TIP3 H286844 9.409 3.206 14.984 -0.0159 0.4631 -0.0242 +58413TIP3 OH286845 9.761 10.999 7.876 0.3627 -0.1654 0.0691 +58413TIP3 H186846 9.820 11.074 7.888 0.4386 -0.1063 -0.6355 +58413TIP3 H286847 9.780 10.968 7.787 -0.8617 0.0300 -0.2772 +58414TIP3 OH286848 8.267 6.246 9.897 0.2844 0.3117 0.3610 +58414TIP3 H186849 8.291 6.209 9.812 1.7023 -0.2729 0.9830 +58414TIP3 H286850 8.225 6.174 9.944 -2.2416 1.1396 -0.4631 +58415TIP3 OH286851 9.127 1.417 14.945 -0.7071 0.1714 -0.0516 +58415TIP3 H186852 9.172 1.376 14.872 0.2104 0.8933 0.0935 +58415TIP3 H286853 9.079 1.490 14.905 -0.7704 0.1402 -0.0331 +58416TIP3 OH286854 0.392 7.829 11.946 -0.1084 0.4608 0.3259 +58416TIP3 H186855 0.397 7.838 11.851 0.2924 -0.4335 0.2438 +58416TIP3 H286856 0.423 7.740 11.963 2.1166 1.3721 1.4794 +58417TIP3 OH286857 7.478 5.596 11.806 -0.2071 0.0472 -0.0095 +58417TIP3 H186858 7.436 5.641 11.880 -1.2029 0.7113 -0.9438 +58417TIP3 H286859 7.431 5.513 11.799 0.4105 -0.3576 0.5799 +58418TIP3 OH286860 1.104 3.732 13.331 -0.6516 0.2669 0.1007 +58418TIP3 H186861 1.117 3.670 13.258 -0.6888 -0.8344 0.9966 +58418TIP3 H286862 1.120 3.818 13.292 0.8373 -0.3892 -0.8623 +58419TIP3 OH286863 8.733 3.886 14.494 -0.2786 0.0507 0.2992 +58419TIP3 H186864 8.792 3.961 14.495 1.2586 -1.0779 -0.6476 +58419TIP3 H286865 8.712 3.874 14.401 -0.4162 -0.7472 0.4260 +58420TIP3 OH286866 0.146 10.223 11.119 0.0564 0.3363 0.3417 +58420TIP3 H186867 0.149 10.167 11.041 2.5582 -0.3516 0.8480 +58420TIP3 H286868 0.220 10.194 11.172 0.9428 3.5365 1.0556 +58421TIP3 OH286869 5.433 8.245 12.462 0.3224 -0.2112 0.1351 +58421TIP3 H186870 5.441 8.302 12.385 1.2028 -0.9672 -0.3554 +58421TIP3 H286871 5.471 8.296 12.533 1.1043 -0.1651 -0.3003 +58422TIP3 OH286872 7.016 9.648 11.144 -0.5262 0.1245 -0.1028 +58422TIP3 H186873 7.066 9.724 11.173 -0.6895 0.8180 -1.5825 +58422TIP3 H286874 7.082 9.586 11.112 -0.4704 0.0964 0.0651 +58423TIP3 OH286875 5.108 4.757 9.792 -0.1911 -0.3993 0.4632 +58423TIP3 H186876 5.032 4.789 9.841 0.6005 -0.1852 1.5830 +58423TIP3 H286877 5.183 4.779 9.847 0.7341 -0.1382 -0.8612 +58424TIP3 OH286878 1.350 3.476 11.050 0.0673 -0.3537 0.2356 +58424TIP3 H186879 1.273 3.419 11.048 0.2238 -0.7342 2.4143 +58424TIP3 H286880 1.424 3.416 11.050 0.5480 0.0166 -3.1927 +58425TIP3 OH286881 4.369 2.761 10.890 -0.5337 -0.2293 -0.1484 +58425TIP3 H186882 4.347 2.701 10.818 -2.5351 0.6934 -0.3435 +58425TIP3 H286883 4.285 2.792 10.922 0.2914 -0.7035 2.7282 +58426TIP3 OH286884 0.353 4.841 14.243 -0.0544 -0.2769 0.3805 +58426TIP3 H186885 0.438 4.799 14.256 -0.9461 -1.7127 2.0189 +58426TIP3 H286886 0.289 4.773 14.264 -1.6066 1.0471 0.1556 +58427TIP3 OH286887 10.141 5.779 9.932 -0.7143 -0.0963 -0.4617 +58427TIP3 H186888 10.217 5.828 9.965 -0.0653 0.3263 -2.4283 +58427TIP3 H286889 10.066 5.833 9.957 -0.3834 -0.3439 1.2167 +58428TIP3 OH286890 3.058 5.047 13.918 0.3818 -0.6843 0.2116 +58428TIP3 H186891 3.084 5.093 13.998 -0.2049 -0.2232 0.1502 +58428TIP3 H286892 3.098 5.097 13.847 -0.9136 0.2479 0.0937 +58429TIP3 OH286893 4.804 7.791 13.056 -0.2257 -0.3494 -0.7707 +58429TIP3 H186894 4.812 7.886 13.044 -0.8876 -0.4124 -1.7598 +58429TIP3 H286895 4.828 7.777 13.148 0.7438 0.6673 -0.8448 +58430TIP3 OH286896 0.195 3.720 14.774 -0.8478 -0.2855 0.6843 +58430TIP3 H186897 0.260 3.669 14.726 -1.3174 0.2387 -0.5585 +58430TIP3 H286898 0.168 3.663 14.846 -0.5021 -1.3160 0.0235 +58431TIP3 OH286899 7.105 7.616 14.422 -0.1782 -0.2622 0.5600 +58431TIP3 H186900 7.096 7.591 14.514 1.5766 1.0752 1.1547 +58431TIP3 H286901 7.183 7.569 14.392 0.4294 0.8497 0.3591 +58432TIP3 OH286902 0.741 3.468 12.879 0.2600 0.6763 -0.3736 +58432TIP3 H186903 0.675 3.470 12.811 -0.1280 1.4817 0.0062 +58432TIP3 H286904 0.824 3.460 12.832 -0.0990 -0.4449 -0.8479 +58433TIP3 OH286905 11.032 0.204 20.771 -0.2467 -0.3328 -0.2548 +58433TIP3 H186906 10.973 0.263 20.818 3.0603 0.9015 2.7191 +58433TIP3 H286907 11.088 0.261 20.719 -0.8621 -1.4167 -2.2441 +58434TIP3 OH286908 5.382 7.595 11.677 0.1361 0.1378 0.2977 +58434TIP3 H186909 5.415 7.509 11.703 -0.7241 0.2516 1.8517 +58434TIP3 H286910 5.426 7.656 11.736 2.0640 1.0208 -1.8893 +58435TIP3 OH286911 6.120 6.608 13.494 0.3980 0.3428 0.0401 +58435TIP3 H186912 6.186 6.578 13.432 0.1181 1.2599 -0.7196 +58435TIP3 H286913 6.048 6.545 13.485 0.8070 -0.1616 0.2467 +58436TIP3 OH286914 2.996 2.926 13.935 0.6901 0.2060 0.9330 +58436TIP3 H186915 2.963 3.001 13.885 3.1222 1.0486 0.4395 +58436TIP3 H286916 2.954 2.934 14.021 0.2145 1.6321 0.5999 +58437TIP3 OH286917 8.706 4.665 14.926 -0.1103 0.2456 -0.1091 +58437TIP3 H186918 8.677 4.696 14.840 -2.2055 0.0104 0.4530 +58437TIP3 H286919 8.793 4.629 14.910 -0.7272 -0.4682 -2.2889 +58438TIP3 OH286920 9.009 4.349 16.002 -0.8902 -0.1634 -0.1897 +58438TIP3 H186921 8.968 4.434 15.983 -0.9416 0.1613 1.2341 +58438TIP3 H286922 9.065 4.366 16.077 0.7205 -0.9515 -1.1498 +58439TIP3 OH286923 3.588 7.332 9.322 0.5284 0.1177 -0.1695 +58439TIP3 H186924 3.617 7.243 9.306 1.8155 0.2643 1.0499 +58439TIP3 H286925 3.669 7.381 9.335 -0.1648 1.4191 -0.5742 +58440TIP3 OH286926 9.417 5.335 9.015 -0.1445 0.4533 -0.3197 +58440TIP3 H186927 9.409 5.428 8.997 -1.3377 0.6673 1.1605 +58440TIP3 H286928 9.495 5.327 9.070 -0.7007 0.7671 0.5461 +58441TIP3 OH286929 9.451 10.894 12.728 -0.0869 0.0594 -0.5640 +58441TIP3 H186930 9.448 10.800 12.747 2.3696 0.1173 0.5105 +58441TIP3 H286931 9.466 10.934 12.814 2.6574 1.0741 -1.4186 +58442TIP3 OH286932 10.515 6.379 23.487 0.0667 -0.4361 -0.3742 +58442TIP3 H186933 10.493 6.345 23.573 -0.1217 1.4855 0.3921 +58442TIP3 H286934 10.610 6.368 23.480 0.5950 2.1667 1.4479 +58443TIP3 OH286935 3.696 1.528 11.344 0.1589 0.5564 0.0631 +58443TIP3 H186936 3.766 1.523 11.410 -0.5460 3.4927 1.1661 +58443TIP3 H286937 3.619 1.555 11.393 -1.3031 -0.6106 -1.4754 +58444TIP3 OH286938 6.564 5.858 12.733 -0.2202 0.1716 0.2793 +58444TIP3 H186939 6.645 5.828 12.774 -0.4961 -2.0492 -0.6606 +58444TIP3 H286940 6.583 5.856 12.639 -1.1469 0.2748 0.0805 +58445TIP3 OH286941 7.567 2.699 13.130 -0.4864 -0.0951 -0.7613 +58445TIP3 H186942 7.644 2.645 13.108 0.2180 0.5433 0.0651 +58445TIP3 H286943 7.544 2.671 13.218 -0.0930 0.9667 -0.3082 +58446TIP3 OH286944 10.397 4.502 20.686 0.6496 0.4667 -0.3112 +58446TIP3 H186945 10.390 4.532 20.776 0.0436 1.4770 -0.6698 +58446TIP3 H286946 10.380 4.408 20.689 0.4813 0.5252 0.5946 +58447TIP3 OH286947 0.949 0.881 13.774 -0.1754 -0.8432 0.0657 +58447TIP3 H186948 0.924 0.920 13.857 -1.5331 -2.7283 0.6028 +58447TIP3 H286949 0.935 0.787 13.786 -2.2821 -1.0427 -2.8610 +58448TIP3 OH286950 1.931 6.369 1.919 -0.4333 0.2507 0.2522 +58448TIP3 H186951 1.925 6.394 1.827 -0.1074 -0.9620 -0.1144 +58448TIP3 H286952 1.892 6.442 1.966 -0.2039 1.0913 -0.8160 +58449TIP3 OH286953 4.039 2.861 13.876 0.0298 -0.2381 0.5149 +58449TIP3 H186954 4.047 2.792 13.943 -0.3110 -0.2941 0.4978 +58449TIP3 H286955 4.018 2.813 13.795 -0.9164 -0.0574 0.6483 +58450TIP3 OH286956 3.947 10.395 13.549 0.0922 -0.2630 -1.0130 +58450TIP3 H186957 4.019 10.412 13.488 0.2801 -0.5738 -0.8784 +58450TIP3 H286958 3.891 10.472 13.541 0.0309 -0.3771 -1.6977 +58451TIP3 OH286959 9.335 10.552 14.270 0.5168 -0.2862 0.2830 +58451TIP3 H186960 9.332 10.461 14.239 1.0797 0.2497 -1.5010 +58451TIP3 H286961 9.250 10.565 14.312 0.1494 -1.4440 -0.0477 +58452TIP3 OH286962 9.440 3.190 8.756 0.0436 0.1098 -0.7114 +58452TIP3 H186963 9.454 3.219 8.846 -0.2368 -1.3217 -0.1795 +58452TIP3 H286964 9.497 3.246 8.704 1.0149 0.2735 0.4770 +58453TIP3 OH286965 8.394 9.169 10.916 0.0797 -0.7615 -0.5507 +58453TIP3 H186966 8.466 9.183 10.978 -0.4649 0.8922 -0.2377 +58453TIP3 H286967 8.345 9.251 10.918 -0.7474 -1.1803 -2.1641 +58454TIP3 OH286968 2.905 9.646 12.365 -0.7454 0.4529 -0.0193 +58454TIP3 H186969 2.927 9.725 12.316 -1.3323 1.6859 1.5999 +58454TIP3 H286970 2.920 9.670 12.457 1.6812 -2.1651 0.4274 +58455TIP3 OH286971 10.361 1.549 23.216 0.1397 -0.1151 -0.1703 +58455TIP3 H186972 10.279 1.544 23.168 0.3890 0.4741 -0.6668 +58455TIP3 H286973 10.340 1.518 23.304 -0.5451 -0.2360 -0.3746 +58456TIP3 OH286974 11.473 1.932 11.221 0.4435 0.4780 -0.1476 +58456TIP3 H186975 11.419 1.854 11.204 0.4832 0.2287 0.8465 +58456TIP3 H286976 11.471 1.943 11.316 2.5797 0.1412 -0.0172 +58457TIP3 OH286977 7.816 10.304 10.874 -0.2213 0.0408 -0.0736 +58457TIP3 H186978 7.855 10.390 10.890 0.8182 -0.4934 0.3861 +58457TIP3 H286979 7.852 10.248 10.943 -1.1024 -0.7077 -0.1880 +58458TIP3 OH286980 3.626 11.018 14.913 0.4789 -0.0236 0.2875 +58458TIP3 H186981 3.583 10.932 14.904 0.4605 -0.0579 0.6910 +58458TIP3 H286982 3.712 11.005 14.874 -0.2150 0.3242 -1.4727 +58459TIP3 OH286983 2.135 10.775 12.155 -0.1611 -0.5606 0.0363 +58459TIP3 H186984 2.111 10.841 12.220 1.0999 -0.6627 0.6330 +58459TIP3 H286985 2.208 10.814 12.107 -0.0394 -1.1275 -0.2432 +58460TIP3 OH286986 8.851 6.627 10.561 -0.5358 -0.0448 -0.3001 +58460TIP3 H186987 8.771 6.618 10.612 -0.1409 1.1297 0.5620 +58460TIP3 H286988 8.830 6.585 10.477 -1.5639 -1.0135 0.4046 +58461TIP3 OH286989 4.412 2.112 13.100 0.3796 0.5559 -0.4549 +58461TIP3 H186990 4.385 2.104 13.009 1.0250 0.2715 -0.6307 +58461TIP3 H286991 4.507 2.126 13.095 0.4911 0.0461 0.1891 +58462TIP3 OH286992 5.185 3.741 0.764 0.3097 0.1638 -0.2529 +58462TIP3 H186993 5.221 3.653 0.773 -0.4426 -0.3172 -1.6175 +58462TIP3 H286994 5.095 3.734 0.796 -0.0765 0.1702 -1.3070 +58463TIP3 OH286995 11.055 9.805 21.194 0.1709 0.0220 -0.3332 +58463TIP3 H186996 11.130 9.779 21.247 -0.9297 1.2406 1.9768 +58463TIP3 H286997 11.085 9.881 21.145 -0.0447 1.8552 2.1903 +58464TIP3 OH286998 3.574 4.674 9.414 0.1108 -0.1632 0.2589 +58464TIP3 H186999 3.663 4.641 9.404 -0.0942 -0.8852 0.7696 +58464TIP3 H287000 3.529 4.607 9.465 -1.1443 -0.5549 -1.2731 +58465TIP3 OH287001 3.573 3.874 10.625 0.6422 0.2216 -0.4223 +58465TIP3 H187002 3.594 3.874 10.718 -1.7143 -1.3483 0.1739 +58465TIP3 H287003 3.482 3.903 10.620 0.1219 -1.4818 -2.0328 +58466TIP3 OH287004 1.910 3.237 8.343 0.0490 -0.6445 0.2096 +58466TIP3 H187005 1.975 3.307 8.356 1.6569 -1.8845 -0.7709 +58466TIP3 H287006 1.953 3.158 8.375 -0.9905 -1.5011 -0.4530 +58467TIP3 OH287007 4.042 1.526 13.973 0.0519 -0.6410 -0.6404 +58467TIP3 H187008 4.003 1.452 13.926 -1.1184 -0.1984 -0.4071 +58467TIP3 H287009 3.970 1.561 14.026 0.3193 1.2896 -1.4885 +58468TIP3 OH287010 5.387 1.852 8.996 -0.2138 0.4339 0.2517 +58468TIP3 H187011 5.385 1.838 9.091 2.2394 0.9731 0.4495 +58468TIP3 H287012 5.448 1.786 8.963 -2.1678 -0.7532 -1.2230 +58469TIP3 OH287013 1.689 6.037 14.597 0.1668 0.0414 -0.3223 +58469TIP3 H187014 1.681 6.119 14.644 2.6777 0.2550 -0.0909 +58469TIP3 H287015 1.709 5.972 14.664 -0.2988 -0.4556 -0.6582 +58470TIP3 OH287016 1.533 1.743 21.406 -0.5026 -0.3991 0.2397 +58470TIP3 H187017 1.444 1.712 21.426 -1.2946 -1.0514 -3.4813 +58470TIP3 H287018 1.518 1.823 21.355 1.0602 -0.4391 -0.3096 +58471TIP3 OH287019 6.669 2.295 15.641 0.5960 0.1501 0.3195 +58471TIP3 H187020 6.681 2.386 15.669 1.4092 -0.5157 2.2698 +58471TIP3 H287021 6.753 2.270 15.603 -0.4320 0.9763 -2.7311 +58472TIP3 OH287022 10.491 3.921 1.716 0.1504 0.3402 0.1075 +58472TIP3 H187023 10.441 3.995 1.680 3.2019 1.1598 -2.8633 +58472TIP3 H287024 10.545 3.960 1.785 -0.5467 0.1828 0.7586 +58473TIP3 OH287025 0.119 0.153 10.341 -1.1122 -0.1955 0.1930 +58473TIP3 H187026 0.128 0.195 10.256 -0.6485 -0.1720 0.2479 +58473TIP3 H287027 0.060 0.209 10.390 -0.3234 0.5228 0.3436 +58474TIP3 OH287028 11.253 3.882 13.468 0.3572 0.1818 0.2198 +58474TIP3 H187029 11.185 3.872 13.402 1.5328 0.4028 -1.0768 +58474TIP3 H287030 11.334 3.890 13.418 1.2995 0.3207 1.6992 +58475TIP3 OH287031 3.103 9.977 15.017 -0.6615 0.0626 0.0987 +58475TIP3 H187032 3.048 9.954 14.942 -2.4891 2.2943 0.6429 +58475TIP3 H287033 3.082 10.068 15.036 0.8995 0.0501 2.3863 +58476TIP3 OH287034 1.689 10.932 8.389 -0.0340 -0.0205 0.2817 +58476TIP3 H187035 1.712 10.952 8.480 -0.4193 -0.2748 0.4382 +58476TIP3 H287036 1.747 10.987 8.337 0.8965 -0.6220 0.6612 +58477TIP3 OH287037 11.532 8.480 13.509 0.3122 -0.0229 0.0334 +58477TIP3 H187038 11.589 8.504 13.435 0.8465 -1.1157 0.0796 +58477TIP3 H287039 11.455 8.536 13.498 0.6028 0.1924 -1.0677 +58478TIP3 OH287040 6.142 5.915 20.740 -0.3502 0.0054 0.4029 +58478TIP3 H187041 6.181 5.994 20.703 0.0193 -0.5198 -0.3498 +58478TIP3 H287042 6.050 5.920 20.716 -0.0642 -0.4684 -0.8696 +58479TIP3 OH287043 6.816 1.847 12.075 0.1730 -0.1320 -0.1033 +58479TIP3 H187044 6.902 1.842 12.034 0.8595 0.5252 1.1931 +58479TIP3 H287045 6.777 1.926 12.038 -1.0171 -1.7761 -2.6836 +58480TIP3 OH287046 9.758 10.298 11.292 -0.6182 -0.7892 -0.1807 +58480TIP3 H187047 9.726 10.383 11.321 0.3097 -0.6476 0.4582 +58480TIP3 H287048 9.759 10.304 11.196 -3.1077 -1.0440 -0.2858 +58481TIP3 OH287049 11.634 5.108 7.754 -0.2929 -0.7261 0.2311 +58481TIP3 H187050 11.618 5.013 7.754 -0.3319 -0.7549 -1.3455 +58481TIP3 H287051 11.555 5.145 7.714 -0.1417 -0.0583 0.5436 +58482TIP3 OH287052 5.410 8.706 10.016 -0.6926 0.4943 -0.2688 +58482TIP3 H187053 5.469 8.658 9.958 1.0600 1.2968 0.7479 +58482TIP3 H287054 5.323 8.694 9.978 0.1474 -0.5099 -1.9962 +58483TIP3 OH287055 0.271 0.837 12.480 0.3071 0.3911 0.3874 +58483TIP3 H187056 0.185 0.852 12.440 1.4197 -0.9098 -2.7718 +58483TIP3 H287057 0.325 0.909 12.450 1.1084 -0.4654 -0.2814 +58484TIP3 OH287058 6.371 10.879 14.508 -0.1460 -0.0429 -0.5116 +58484TIP3 H187059 6.335 10.963 14.537 0.3520 -0.0660 0.1980 +58484TIP3 H287060 6.419 10.900 14.428 0.3971 0.4406 -0.0632 +58485TIP3 OH287061 1.545 11.384 13.629 0.2725 0.1245 0.0997 +58485TIP3 H187062 1.576 11.471 13.651 -0.6160 0.4244 0.2233 +58485TIP3 H287063 1.621 11.327 13.642 0.8142 0.8539 0.1693 +58486TIP3 OH287064 2.213 5.273 23.066 0.2483 0.1858 0.8451 +58486TIP3 H187065 2.300 5.303 23.091 0.8683 1.9809 -2.7306 +58486TIP3 H287066 2.165 5.354 23.046 -1.6964 -0.8335 1.1759 +58487TIP3 OH287067 8.341 11.293 14.241 -0.4743 0.3927 0.4608 +58487TIP3 H187068 8.433 11.302 14.266 -0.4191 2.7045 -0.4019 +58487TIP3 H287069 8.341 11.290 14.146 -1.2293 -1.0121 0.4712 +58488TIP3 OH287070 3.022 2.447 11.001 0.3749 -0.4271 0.5285 +58488TIP3 H187071 2.975 2.441 11.084 0.9561 -0.0386 0.8922 +58488TIP3 H287072 3.100 2.500 11.020 -1.5279 3.3894 -1.1646 +58489TIP3 OH287073 0.089 7.703 11.810 -0.1306 0.4659 0.0370 +58489TIP3 H187074 0.094 7.794 11.838 -0.5290 0.5668 -0.2208 +58489TIP3 H287075 0.091 7.652 11.891 -1.4349 0.7559 0.2687 +58490TIP3 OH287076 4.451 10.421 0.017 -0.0209 -0.3778 -0.0190 +58490TIP3 H187077 4.503 10.438 0.094 -0.2993 2.5269 -0.3838 +58490TIP3 H287078 4.511 10.380 -0.045 1.7673 2.3602 -0.2274 +58491TIP3 OH287079 9.244 9.506 12.544 -0.0725 -0.9891 0.1844 +58491TIP3 H187080 9.168 9.482 12.490 0.9184 -1.4700 -1.0603 +58491TIP3 H287081 9.247 9.439 12.612 -1.2538 -0.4697 0.7664 +58492TIP3 OH287082 4.383 5.714 13.922 0.3637 0.0364 0.3250 +58492TIP3 H187083 4.473 5.691 13.898 0.2722 -0.3079 0.3019 +58492TIP3 H287084 4.381 5.707 14.017 -0.2446 -2.2774 0.1897 +58493TIP3 OH287085 2.433 4.113 8.596 -0.1693 -0.3313 0.1666 +58493TIP3 H187086 2.504 4.066 8.551 0.1966 0.9685 -0.6879 +58493TIP3 H287087 2.365 4.122 8.529 -0.8205 -0.8663 0.7476 +58494TIP3 OH287088 7.708 3.405 21.886 -0.2953 0.0681 -0.0072 +58494TIP3 H187089 7.750 3.335 21.835 -0.7107 -0.7963 0.8112 +58494TIP3 H287090 7.630 3.364 21.923 -0.0446 0.6990 1.2616 +58495TIP3 OH287091 6.082 2.586 10.327 -0.5666 -0.2411 -0.0142 +58495TIP3 H187092 6.052 2.658 10.271 0.4581 -0.2111 -0.5371 +58495TIP3 H287093 6.002 2.553 10.368 -1.0028 1.6061 0.7230 +58496TIP3 OH287094 7.682 8.975 13.891 0.2612 -0.9248 0.4199 +58496TIP3 H187095 7.735 9.008 13.964 -0.4204 0.3853 0.3677 +58496TIP3 H287096 7.652 9.055 13.847 -0.6421 -1.6715 -0.3373 +58497TIP3 OH287097 2.464 3.228 12.278 -0.1858 -0.2333 -0.2299 +58497TIP3 H187098 2.379 3.246 12.319 -0.3390 2.5998 -1.5529 +58497TIP3 H287099 2.506 3.314 12.270 1.9915 -1.3084 -1.4072 +58498TIP3 OH287100 0.575 4.668 8.467 0.6647 -0.1155 0.3546 +58498TIP3 H187101 0.619 4.715 8.538 0.1802 -0.3753 0.8297 +58498TIP3 H287102 0.487 4.652 8.500 -0.1145 1.2289 -0.9548 +58499TIP3 OH287103 9.272 6.483 19.983 -0.6274 -0.1125 0.0754 +58499TIP3 H187104 9.242 6.493 20.073 0.9131 -0.1417 0.6175 +58499TIP3 H287105 9.295 6.571 19.955 1.6196 -0.4409 0.7364 +58500TIP3 OH287106 4.412 3.583 14.533 0.2663 0.3207 0.1131 +58500TIP3 H187107 4.458 3.563 14.615 0.4491 0.3371 0.0150 +58500TIP3 H287108 4.371 3.668 14.548 -0.5122 -0.1133 0.5342 +58501TIP3 OH287109 10.497 2.320 11.009 0.7604 -0.2099 -0.2478 +58501TIP3 H187110 10.497 2.411 10.980 -0.3758 -0.6963 -1.8556 +58501TIP3 H287111 10.512 2.269 10.930 -0.5901 -1.5014 0.2793 +58502TIP3 OH287112 8.863 8.231 11.924 0.0136 -0.1807 -0.0173 +58502TIP3 H187113 8.828 8.206 11.839 1.7967 -0.1036 -0.8314 +58502TIP3 H287114 8.942 8.177 11.934 0.0424 0.0887 1.4090 +58503TIP3 OH287115 2.432 6.463 12.313 -0.1050 -0.3760 0.0597 +58503TIP3 H187116 2.411 6.474 12.406 -0.1574 -0.2500 0.0332 +58503TIP3 H287117 2.485 6.539 12.291 1.8745 -1.5377 0.5532 +58504TIP3 OH287118 10.890 0.559 0.836 0.3181 0.4749 -0.3116 +58504TIP3 H187119 10.958 0.624 0.853 -1.6464 2.4112 0.6974 +58504TIP3 H287120 10.873 0.519 0.921 -1.1996 1.5340 -0.0694 +58505TIP3 OH287121 4.051 7.317 9.957 -0.2811 0.0544 -0.0061 +58505TIP3 H187122 3.988 7.380 9.992 0.5735 0.4789 0.8305 +58505TIP3 H287123 4.127 7.325 10.015 -0.1227 -1.7120 0.0827 +58506TIP3 OH287124 7.740 7.463 2.079 0.2678 -0.1337 0.1014 +58506TIP3 H187125 7.708 7.399 2.015 2.5617 -0.7701 -0.5108 +58506TIP3 H287126 7.684 7.451 2.155 -1.7974 -0.1716 -1.3226 +58507TIP3 OH287127 9.770 2.333 15.361 0.3829 0.0166 0.0104 +58507TIP3 H187128 9.824 2.271 15.313 0.7289 -0.6551 1.2282 +58507TIP3 H287129 9.696 2.350 15.303 0.5269 -1.1688 -0.5521 +58508TIP3 OH287130 8.696 2.834 8.506 -0.9358 0.1026 -0.4672 +58508TIP3 H187131 8.696 2.921 8.466 -0.1502 0.2756 -0.1083 +58508TIP3 H287132 8.676 2.775 8.433 0.9711 0.3705 -1.2799 +58509TIP3 OH287133 2.228 0.559 13.183 0.0228 0.2584 0.3781 +58509TIP3 H187134 2.229 0.464 13.189 1.4649 0.1378 -0.9607 +58509TIP3 H287135 2.317 0.586 13.206 -0.6669 1.4031 1.8744 +58510TIP3 OH287136 8.732 5.416 2.318 -0.0279 0.2233 0.5675 +58510TIP3 H187137 8.676 5.457 2.384 -0.2000 -0.0476 0.5903 +58510TIP3 H287138 8.720 5.471 2.240 0.6838 0.9338 0.9439 +58511TIP3 OH287139 5.817 1.245 3.608 -0.4290 0.5437 0.0845 +58511TIP3 H187140 5.789 1.335 3.628 -0.2890 0.6353 -0.1276 +58511TIP3 H287141 5.748 1.211 3.552 -0.1965 0.7159 -0.3086 +58512TIP3 OH287142 0.863 7.925 8.492 0.3005 -0.3705 0.1764 +58512TIP3 H187143 0.952 7.960 8.495 1.2318 -2.5852 1.3282 +58512TIP3 H287144 0.865 7.860 8.422 -0.7193 0.2709 -0.4645 +58513TIP3 OH287145 9.469 10.565 12.498 -0.0999 0.4264 0.0211 +58513TIP3 H187146 9.384 10.608 12.510 -0.1682 0.5329 -0.8198 +58513TIP3 H287147 9.448 10.472 12.496 0.0270 0.3317 1.6595 +58514TIP3 OH287148 9.318 2.240 2.566 -0.7538 0.3951 -0.3384 +58514TIP3 H187149 9.298 2.247 2.473 0.0627 -2.0660 -0.7670 +58514TIP3 H287150 9.411 2.264 2.573 -0.7539 0.3525 -0.1844 +58515TIP3 OH287151 7.227 0.262 12.791 0.1336 -0.2406 -0.0590 +58515TIP3 H187152 7.303 0.209 12.816 0.9804 0.7605 -0.4058 +58515TIP3 H287153 7.207 0.234 12.701 1.3793 0.8541 -0.7206 +58516TIP3 OH287154 4.239 1.577 15.344 0.1210 0.9441 0.3658 +58516TIP3 H187155 4.285 1.510 15.394 -1.7683 0.8810 2.1696 +58516TIP3 H287156 4.181 1.619 15.408 -0.2760 2.8859 -1.1712 +58517TIP3 OH287157 10.233 3.877 12.034 0.7118 -0.2150 -0.3270 +58517TIP3 H187158 10.203 3.948 11.976 0.5477 0.1562 0.2070 +58517TIP3 H287159 10.163 3.867 12.099 0.9045 -0.6148 -0.1770 +58518TIP3 OH287160 3.672 1.083 13.729 -0.5072 -0.0777 -0.6214 +58518TIP3 H187161 3.677 1.051 13.639 -0.4526 0.7671 -0.9245 +58518TIP3 H287162 3.759 1.068 13.766 0.9809 3.6442 -2.1354 +58519TIP3 OH287163 10.403 9.229 3.910 0.3429 0.1381 -0.3303 +58519TIP3 H187164 10.494 9.247 3.886 1.2245 -0.1710 2.3699 +58519TIP3 H287165 10.382 9.297 3.975 -0.0716 -1.8313 1.7331 +58520TIP3 OH287166 10.449 11.050 13.176 -0.5006 -0.0911 -0.0484 +58520TIP3 H187167 10.391 11.009 13.240 2.4707 -1.7854 1.7884 +58520TIP3 H287168 10.450 10.990 13.102 -0.0413 -0.8121 0.5255 +58521TIP3 OH287169 11.651 9.858 9.230 0.0431 0.2023 0.2985 +58521TIP3 H187170 11.686 9.928 9.285 1.8241 -1.9948 2.1495 +58521TIP3 H287171 11.728 9.814 9.195 -0.8745 -2.4662 1.3954 +58522TIP3 OH287172 8.929 8.155 21.823 -0.4415 -0.3315 -0.3451 +58522TIP3 H187173 8.900 8.233 21.870 0.7830 1.7892 -2.8315 +58522TIP3 H287174 8.848 8.112 21.795 -1.2767 2.1979 -2.1241 +58523TIP3 OH287175 1.609 5.620 2.036 0.1755 -0.7529 -0.3297 +58523TIP3 H187176 1.605 5.547 1.974 2.8275 -0.9140 -0.4012 +58523TIP3 H287177 1.700 5.622 2.065 -0.8079 -0.2621 3.1050 +58524TIP3 OH287178 1.227 1.621 10.875 0.4402 0.6625 0.0007 +58524TIP3 H187179 1.176 1.699 10.896 -0.0072 0.2942 0.3159 +58524TIP3 H287180 1.211 1.607 10.781 -1.5822 -0.5099 0.4598 +58525TIP3 OH287181 10.380 0.298 10.535 0.2175 -0.0889 -0.4676 +58525TIP3 H187182 10.310 0.353 10.500 -0.6584 -0.8710 -0.0103 +58525TIP3 H287183 10.427 0.355 10.596 -0.3380 0.3065 -0.4015 +58526TIP3 OH287184 9.103 4.790 12.551 -0.8465 0.0641 0.4821 +58526TIP3 H187185 9.161 4.747 12.614 -0.4501 0.6034 0.4969 +58526TIP3 H287186 9.155 4.863 12.517 -1.4974 0.5256 0.4531 +58527TIP3 OH287187 4.045 3.771 11.048 -0.6195 -0.0543 -0.0437 +58527TIP3 H187188 4.059 3.819 11.129 1.0863 1.2832 -1.0477 +58527TIP3 H287189 4.127 3.782 10.999 -0.5315 -3.0900 -0.8263 +58528TIP3 OH287190 7.141 5.551 14.733 -0.1973 0.4470 0.1357 +58528TIP3 H187191 7.222 5.550 14.784 0.7307 3.8100 -0.9912 +58528TIP3 H287192 7.072 5.545 14.798 0.9307 -0.8461 1.2758 +58529TIP3 OH287193 1.757 2.112 18.987 -0.4369 0.1963 -0.0167 +58529TIP3 H187194 1.686 2.174 18.969 -0.5908 -0.1998 -0.8313 +58529TIP3 H287195 1.805 2.107 18.905 -0.5460 -0.9093 -0.0292 +58530TIP3 OH287196 7.557 3.493 13.696 0.4594 0.2937 -1.0204 +58530TIP3 H187197 7.573 3.403 13.724 -3.8922 -0.8599 -1.4330 +58530TIP3 H287198 7.602 3.500 13.612 0.7121 -1.6270 -1.0914 +58531TIP3 OH287199 3.808 10.751 22.021 -0.4014 -0.5792 -0.0178 +58531TIP3 H187200 3.891 10.793 22.047 -0.8071 -1.2530 2.7164 +58531TIP3 H287201 3.780 10.704 22.100 -3.1660 -0.7586 -1.0154 +58532TIP3 OH287202 11.328 1.895 8.246 -0.5588 0.5201 -0.5398 +58532TIP3 H187203 11.292 1.983 8.232 -1.1874 0.2564 -0.6221 +58532TIP3 H287204 11.332 1.857 8.158 0.2922 0.6859 -0.5739 +58533TIP3 OH287205 1.347 8.082 20.626 0.8356 0.0642 0.1095 +58533TIP3 H187206 1.391 8.060 20.708 0.4513 -0.1835 0.2535 +58533TIP3 H287207 1.416 8.083 20.560 0.8085 -2.2836 -0.0475 +58534TIP3 OH287208 4.220 9.093 14.495 -0.0233 -0.7489 -0.5181 +58534TIP3 H187209 4.127 9.115 14.505 0.8217 3.0844 0.9803 +58534TIP3 H287210 4.223 9.033 14.421 -3.5199 0.7050 -2.0776 +58535TIP3 OH287211 0.680 7.530 9.665 -0.7847 -0.2893 0.2801 +58535TIP3 H187212 0.771 7.509 9.643 -0.7493 1.1442 -1.1442 +58535TIP3 H287213 0.642 7.559 9.582 -1.6310 2.2078 1.4529 +58536TIP3 OH287214 9.986 10.168 11.278 -0.4152 0.4387 -0.2873 +58536TIP3 H187215 9.908 10.217 11.302 -1.1703 -0.6621 -0.4215 +58536TIP3 H287216 9.979 10.086 11.327 0.9981 0.5813 0.2113 +58537TIP3 OH287217 8.702 5.301 20.529 -0.0242 0.1699 0.1077 +58537TIP3 H187218 8.729 5.274 20.441 1.6004 1.0407 0.3021 +58537TIP3 H287219 8.671 5.391 20.518 -1.1683 -0.1909 0.2133 +58538TIP3 OH287220 5.151 7.872 11.618 -0.3642 0.5338 -0.3776 +58538TIP3 H187221 5.183 7.944 11.673 -0.8174 -0.2979 1.0344 +58538TIP3 H287222 5.221 7.807 11.622 -1.5972 -0.8151 1.7973 +58539TIP3 OH287223 1.125 2.642 23.113 -0.0113 -0.2606 -0.3798 +58539TIP3 H187224 1.182 2.685 23.177 1.3157 -3.0193 0.4664 +58539TIP3 H287225 1.130 2.698 23.035 0.9626 1.4620 0.8414 +58540TIP3 OH287226 1.951 4.025 9.677 0.0903 0.0721 -0.2751 +58540TIP3 H187227 2.023 4.054 9.622 0.5028 -2.5927 -1.3271 +58540TIP3 H287228 1.990 4.011 9.763 0.2417 0.9832 -0.1887 +58541TIP3 OH287229 2.764 5.867 1.783 0.2872 0.5584 0.7864 +58541TIP3 H187230 2.701 5.885 1.853 -1.7730 0.6674 -0.9959 +58541TIP3 H287231 2.787 5.953 1.748 -1.3302 0.3901 -0.8167 +58542TIP3 OH287232 3.659 2.110 11.641 -0.6315 -0.4807 -0.1934 +58542TIP3 H187233 3.592 2.150 11.586 0.0004 -0.2577 -0.8001 +58542TIP3 H287234 3.701 2.183 11.685 0.0801 -0.5204 -0.7998 +58543TIP3 OH287235 9.855 7.588 12.833 0.1939 0.1581 0.3057 +58543TIP3 H187236 9.880 7.612 12.744 0.2776 -0.7892 0.0602 +58543TIP3 H287237 9.761 7.575 12.829 0.5226 -2.6277 -0.3629 +58544TIP3 OH287238 1.902 5.731 12.788 0.0905 -0.0764 0.0559 +58544TIP3 H187239 1.989 5.692 12.794 0.4467 0.4112 -1.3902 +58544TIP3 H287240 1.854 5.673 12.729 -0.1606 0.3125 -0.1286 +58545TIP3 OH287241 8.611 10.364 9.558 0.0790 0.2256 0.3910 +58545TIP3 H187242 8.629 10.382 9.465 -0.1173 1.7888 0.6350 +58545TIP3 H287243 8.676 10.417 9.605 -0.2756 -0.0226 1.1623 +58546TIP3 OH287244 7.554 5.922 7.834 -0.1838 0.3596 0.1497 +58546TIP3 H187245 7.633 5.974 7.822 -0.2331 0.1411 -1.4033 +58546TIP3 H287246 7.515 5.918 7.746 -2.8364 1.9252 1.1413 +58547TIP3 OH287247 8.984 9.496 12.400 -0.2712 0.4423 0.3633 +58547TIP3 H187248 8.930 9.443 12.458 1.0121 0.0372 1.2499 +58547TIP3 H287249 8.971 9.586 12.431 -3.4640 0.9284 -1.9748 +58548TIP3 OH287250 0.186 5.904 14.345 0.1652 0.5485 0.3507 +58548TIP3 H187251 0.242 5.828 14.334 -0.2746 0.0431 1.4261 +58548TIP3 H287252 0.242 5.970 14.386 -0.2063 -0.2784 2.3227 +58549TIP3 OH287253 7.052 1.300 12.687 0.4652 0.3961 0.2593 +58549TIP3 H187254 7.094 1.293 12.601 0.8427 0.9097 0.3948 +58549TIP3 H287255 6.996 1.377 12.680 -0.1981 -0.0815 0.1944 +58550TIP3 OH287256 5.449 1.958 11.084 0.2680 -0.5456 0.1440 +58550TIP3 H187257 5.509 1.909 11.028 -2.5337 -2.3196 -1.5944 +58550TIP3 H287258 5.364 1.915 11.072 -1.6811 2.5300 1.4430 +58551TIP3 OH287259 2.592 10.848 10.023 0.1221 -0.9050 -0.1926 +58551TIP3 H187260 2.607 10.802 10.106 0.2836 0.5642 0.6294 +58551TIP3 H287261 2.676 10.892 10.005 -0.1731 -0.5439 -0.7006 +58552TIP3 OH287262 4.890 10.135 13.964 0.2284 0.0262 0.0643 +58552TIP3 H187263 4.878 10.228 13.943 -0.1707 -0.4480 -2.1411 +58552TIP3 H287264 4.947 10.102 13.895 0.2941 -1.3941 0.7630 +58553TIP3 OH287265 1.142 2.898 14.389 -0.2331 0.6409 -0.2064 +58553TIP3 H187266 1.054 2.916 14.423 -0.4578 -1.9807 0.8336 +58553TIP3 H287267 1.199 2.958 14.437 -1.2035 0.7843 0.8071 +58554TIP3 OH287268 1.567 8.417 8.396 -0.5567 0.3827 -0.0712 +58554TIP3 H187269 1.649 8.387 8.436 -1.7113 -1.6895 0.8904 +58554TIP3 H287270 1.572 8.384 8.306 -0.9280 -1.0593 0.4065 +58555TIP3 OH287271 0.572 1.210 14.057 -0.3287 0.1055 -0.1468 +58555TIP3 H187272 0.588 1.122 14.023 1.1833 0.7955 -1.3187 +58555TIP3 H287273 0.526 1.195 14.139 -0.6563 -1.7562 -0.6117 +58556TIP3 OH287274 9.588 10.887 22.488 -0.5027 0.5653 -0.0718 +58556TIP3 H187275 9.492 10.893 22.483 -0.5915 -0.2743 0.4369 +58556TIP3 H287276 9.604 10.808 22.539 0.4683 1.5726 1.2444 +58557TIP3 OH287277 1.627 2.653 8.021 -0.0150 0.0356 0.6434 +58557TIP3 H187278 1.689 2.625 7.953 -1.1659 1.3931 -1.0633 +58557TIP3 H287279 1.585 2.573 8.050 0.5206 -0.5809 -0.2347 +58558TIP3 OH287280 8.126 4.157 14.610 -0.4098 0.7343 -0.3939 +58558TIP3 H187281 8.196 4.181 14.549 -0.3666 2.9460 0.4677 +58558TIP3 H287282 8.159 4.183 14.696 -1.2347 -0.6278 0.3772 +58559TIP3 OH287283 11.646 4.523 13.514 0.1444 0.3530 0.1753 +58559TIP3 H187284 11.666 4.477 13.433 -0.4978 3.0098 -1.6114 +58559TIP3 H287285 11.728 4.564 13.540 0.3006 -0.3283 0.8059 +58560TIP3 OH287286 11.145 3.172 10.358 -0.1199 0.3431 -0.0688 +58560TIP3 H187287 11.197 3.097 10.387 1.6206 1.5566 0.1486 +58560TIP3 H287288 11.083 3.188 10.430 1.1859 0.6028 1.0498 +58561TIP3 OH287289 1.727 4.133 13.887 0.1507 -0.1457 0.5808 +58561TIP3 H187290 1.654 4.140 13.949 -0.3309 1.3205 -0.0912 +58561TIP3 H287291 1.725 4.216 13.839 1.7137 -0.4595 -0.0754 +58562TIP3 OH287292 5.095 0.705 14.243 0.0972 -0.3285 -0.1080 +58562TIP3 H187293 5.095 0.632 14.306 1.2923 -0.4760 -0.2544 +58562TIP3 H287294 5.149 0.673 14.171 -0.7498 0.0824 -0.9327 +58563TIP3 OH287295 11.624 7.957 11.647 -0.6127 -0.0067 -0.1487 +58563TIP3 H187296 11.686 7.901 11.600 -0.8538 -0.4205 0.0117 +58563TIP3 H287297 11.678 8.004 11.710 -0.5363 -0.8755 0.4641 +58564TIP3 OH287298 7.064 8.978 9.734 0.1129 0.0040 0.0498 +58564TIP3 H187299 6.999 8.951 9.799 0.4737 -0.1172 0.3655 +58564TIP3 H287300 7.131 9.024 9.785 -0.7877 2.0548 -0.5432 +58565TIP3 OH287301 1.415 0.229 10.141 0.1091 -0.0626 0.2428 +58565TIP3 H187302 1.489 0.171 10.159 2.3090 2.5052 -0.0314 +58565TIP3 H287303 1.410 0.285 10.218 -3.5824 -1.9805 1.6562 +58566TIP3 OH287304 2.159 7.870 1.046 -0.8244 0.3189 -0.0188 +58566TIP3 H187305 2.075 7.899 1.083 -0.6740 2.9510 -1.5578 +58566TIP3 H287306 2.225 7.922 1.091 -0.4178 1.4623 -1.8299 +58567TIP3 OH287307 11.126 2.242 19.992 0.3274 0.4488 -0.1992 +58567TIP3 H187308 11.170 2.282 20.067 0.9115 -0.8061 0.1429 +58567TIP3 H287309 11.039 2.218 20.025 -0.5559 2.6029 -0.7795 +58568TIP3 OH287310 0.141 6.460 7.494 -0.5305 0.4786 -0.0193 +58568TIP3 H187311 0.123 6.455 7.400 0.3842 1.7391 -0.2868 +58568TIP3 H287312 0.062 6.500 7.531 -0.5672 0.7371 -0.3703 +58569TIP3 OH287313 7.269 0.439 10.200 0.3683 0.6738 -0.0702 +58569TIP3 H187314 7.266 0.398 10.286 -1.5634 -1.0125 -0.8585 +58569TIP3 H287315 7.351 0.409 10.162 0.6884 0.4854 0.7490 +58570TIP3 OH287316 6.571 11.558 13.601 0.2501 0.2086 -0.2018 +58570TIP3 H187317 6.528 11.632 13.558 1.9210 0.9250 -0.7168 +58570TIP3 H287318 6.593 11.498 13.530 -0.0484 -0.2284 0.0717 +58571TIP3 OH287319 6.242 2.226 9.181 -0.5338 0.3327 -0.3668 +58571TIP3 H187320 6.233 2.295 9.115 0.7694 0.3324 -0.5701 +58571TIP3 H287321 6.294 2.265 9.250 -0.0548 -0.3449 -0.3374 +58572TIP3 OH287322 2.282 11.504 22.453 -0.1923 -0.2617 -0.2555 +58572TIP3 H187323 2.273 11.579 22.512 -0.7135 -0.8481 0.4193 +58572TIP3 H287324 2.349 11.531 22.390 0.5829 0.2673 0.7721 +58573TIP3 OH287325 11.059 2.927 12.465 -0.4191 0.7223 -0.3231 +58573TIP3 H187326 10.966 2.908 12.476 0.2016 -3.1628 -0.2574 +58573TIP3 H287327 11.078 2.902 12.374 0.6822 0.8667 -0.1537 +58574TIP3 OH287328 9.845 11.675 10.230 0.3889 0.1020 -0.3840 +58574TIP3 H187329 9.924 11.729 10.232 0.1118 0.4991 0.0941 +58574TIP3 H287330 9.849 11.629 10.146 0.6927 0.7780 -0.7416 +58575TIP3 OH287331 2.023 6.979 9.342 0.3759 -0.0315 0.6776 +58575TIP3 H187332 2.103 6.996 9.392 0.1250 -0.0224 1.0762 +58575TIP3 H287333 1.957 7.033 9.384 0.9244 2.9695 -1.9049 +58576TIP3 OH287334 3.735 5.316 14.181 1.0602 -0.2125 0.1241 +58576TIP3 H187335 3.781 5.234 14.159 0.2461 -1.0042 1.3010 +58576TIP3 H287336 3.660 5.289 14.233 -1.4912 0.9181 -2.6826 +58577TIP3 OH287337 0.830 2.384 9.226 0.8291 -0.2268 0.1672 +58577TIP3 H187338 0.864 2.422 9.145 1.0532 1.4691 1.0083 +58577TIP3 H287339 0.798 2.459 9.276 0.9114 -1.1980 1.7495 +58578TIP3 OH287340 10.096 9.697 10.375 -0.1099 0.2022 0.2895 +58578TIP3 H187341 10.051 9.627 10.329 0.9335 0.4085 -1.1325 +58578TIP3 H287342 10.028 9.762 10.392 -0.7811 -0.4793 0.2579 +58579TIP3 OH287343 6.552 1.750 11.512 -0.4240 0.0118 0.3760 +58579TIP3 H187344 6.569 1.831 11.464 -0.2894 0.4309 1.1119 +58579TIP3 H287345 6.550 1.776 11.604 -0.0273 -0.8728 0.6563 +58580TIP3 OH287346 11.331 0.407 8.207 0.1249 0.2269 0.1640 +58580TIP3 H187347 11.390 0.425 8.280 1.0824 -0.8259 -0.3227 +58580TIP3 H287348 11.278 0.487 8.199 1.1835 1.0324 0.8944 +58581TIP3 OH287349 8.673 4.213 11.868 0.1973 -0.3587 0.0362 +58581TIP3 H187350 8.631 4.225 11.783 -0.1817 1.8760 0.4554 +58581TIP3 H287351 8.625 4.141 11.909 -1.2985 0.1700 -0.6836 +58582TIP3 OH287352 8.621 2.224 23.527 0.6852 -0.0846 0.4872 +58582TIP3 H187353 8.588 2.134 23.527 -0.1357 0.2020 0.2375 +58582TIP3 H287354 8.557 2.273 23.580 0.2932 0.6272 -0.6006 +58583TIP3 OH287355 3.123 5.732 10.246 0.0341 0.1537 0.1518 +58583TIP3 H187356 3.109 5.645 10.208 -1.6389 1.5145 -2.7513 +58583TIP3 H287357 3.202 5.764 10.203 1.4281 -0.3521 2.2187 +58584TIP3 OH287358 2.061 9.288 8.669 -0.3300 -0.4032 0.5768 +58584TIP3 H187359 2.010 9.311 8.747 0.0141 -1.6831 1.2109 +58584TIP3 H287360 2.117 9.217 8.697 -0.8456 -1.5334 -1.0723 +58585TIP3 OH287361 0.201 3.483 11.264 0.5499 -0.1969 -0.3660 +58585TIP3 H187362 0.220 3.565 11.217 0.4833 0.2556 0.3765 +58585TIP3 H287363 0.128 3.506 11.321 1.0168 -0.5820 0.3906 +58586TIP3 OH287364 8.880 6.020 10.169 0.0127 0.5327 -0.3196 +58586TIP3 H187365 8.865 5.976 10.086 1.8401 1.1118 -0.9913 +58586TIP3 H287366 8.973 6.040 10.170 -0.3136 2.2455 1.0201 +58587TIP3 OH287367 0.793 4.182 13.058 -0.2007 -0.0043 0.2621 +58587TIP3 H187368 0.698 4.188 13.047 -0.1257 -0.3636 -0.6558 +58587TIP3 H287369 0.812 4.234 13.136 -1.1406 0.1361 0.4037 +58588TIP3 OH287370 -0.009 8.065 15.391 0.0564 0.4340 -0.4202 +58588TIP3 H187371 0.081 8.040 15.410 -0.2925 0.2646 1.0862 +58588TIP3 H287372 -0.021 8.042 15.299 1.7024 0.9464 -0.8010 +58589TIP3 OH287373 10.091 2.897 15.239 -0.0888 -0.8502 -0.2665 +58589TIP3 H187374 10.134 2.886 15.155 1.0483 -0.9142 0.3034 +58589TIP3 H287375 10.039 2.818 15.251 0.4234 -1.2294 -0.5275 +58590TIP3 OH287376 9.463 1.346 12.350 -0.5966 -0.4447 0.4505 +58590TIP3 H187377 9.494 1.391 12.271 -0.1291 0.7886 1.3122 +58590TIP3 H287378 9.506 1.260 12.346 1.6138 0.5844 0.7213 +58591TIP3 OH287379 2.537 6.566 15.514 0.0478 -0.6185 0.3530 +58591TIP3 H187380 2.445 6.591 15.521 0.0736 -0.6112 0.6974 +58591TIP3 H287381 2.586 6.647 15.528 0.0956 -0.3123 -1.3227 +58592TIP3 OH287382 6.290 0.569 13.828 -0.0167 -0.7052 0.0490 +58592TIP3 H187383 6.214 0.574 13.770 0.3524 -1.7320 -0.5460 +58592TIP3 H287384 6.325 0.658 13.829 -0.9195 -0.3378 -0.0851 +58593TIP3 OH287385 3.949 9.792 13.746 0.1616 -0.2323 -0.2659 +58593TIP3 H187386 4.005 9.794 13.668 1.0281 0.3071 0.3476 +58593TIP3 H287387 3.873 9.740 13.720 0.6852 -0.5072 -1.3011 +58594TIP3 OH287388 5.119 7.292 15.381 -0.1582 -0.3305 -0.0060 +58594TIP3 H187389 5.179 7.359 15.412 0.1311 -0.0949 -1.0466 +58594TIP3 H287390 5.165 7.251 15.307 -1.4257 0.1291 -1.0931 +58595TIP3 OH287391 2.931 4.379 9.128 0.4344 0.4676 0.3097 +58595TIP3 H187392 2.857 4.392 9.069 -0.0697 -0.6841 0.6544 +58595TIP3 H287393 2.985 4.456 9.116 -0.3566 0.8989 -0.6366 +58596TIP3 OH287394 6.566 8.595 12.516 -0.2095 -0.4148 0.1502 +58596TIP3 H187395 6.576 8.564 12.606 -1.5411 -0.0905 0.4266 +58596TIP3 H287396 6.476 8.572 12.493 0.2589 -0.9117 -1.2681 +58597TIP3 OH287397 2.572 11.447 13.930 0.1444 0.0425 -0.4660 +58597TIP3 H187398 2.527 11.434 14.013 1.7438 0.4190 0.5068 +58597TIP3 H287399 2.632 11.520 13.946 -0.9418 1.5018 -2.5853 +58598TIP3 OH287400 7.130 10.986 12.080 0.5420 0.1015 -0.4810 +58598TIP3 H187401 7.207 10.968 12.135 0.5628 1.1566 -0.1357 +58598TIP3 H287402 7.056 10.981 12.140 0.3036 -1.1518 -0.8617 +58599TIP3 OH287403 2.131 5.976 12.519 0.0567 0.0958 0.7224 +58599TIP3 H187404 2.207 5.941 12.565 -0.6712 -0.2243 1.6980 +58599TIP3 H287405 2.084 6.027 12.584 -1.9565 -1.8263 0.8936 +58600TIP3 OH287406 4.380 9.042 13.230 0.4406 -0.1613 -0.7289 +58600TIP3 H187407 4.450 9.080 13.176 -0.5568 -0.5050 -2.3176 +58600TIP3 H287408 4.402 8.950 13.238 2.0845 0.3569 1.9097 +58601TIP3 OH287409 8.840 4.936 12.584 -0.3813 -0.1911 -0.3401 +58601TIP3 H187410 8.847 4.994 12.660 0.4676 -0.6630 -0.0517 +58601TIP3 H287411 8.929 4.928 12.551 -0.3956 -1.6759 -0.1045 +58602TIP3 OH287412 6.898 11.621 13.613 0.0621 0.6456 -0.0174 +58602TIP3 H187413 6.821 11.581 13.653 0.3411 1.3916 1.3361 +58602TIP3 H287414 6.969 11.600 13.673 0.4540 1.9921 0.0112 +58603TIP3 OH287415 8.013 0.732 3.194 -0.2074 -0.7530 -1.0733 +58603TIP3 H187416 8.103 0.760 3.182 -0.4663 0.6626 0.0505 +58603TIP3 H287417 7.961 0.812 3.184 -1.3642 -1.5630 -1.8304 +58604TIP3 OH287418 1.717 1.869 10.454 -0.6844 -0.6341 0.6185 +58604TIP3 H187419 1.685 1.930 10.388 -1.0519 -0.2695 1.1309 +58604TIP3 H287420 1.758 1.799 10.404 2.5521 1.4822 0.0097 +58605TIP3 OH287421 7.720 9.809 10.602 -0.1113 0.4133 -0.3139 +58605TIP3 H187422 7.687 9.892 10.637 0.3853 0.5988 -0.2758 +58605TIP3 H287423 7.647 9.773 10.551 -0.3568 0.8319 -0.2569 +58606TIP3 OH287424 2.750 10.921 11.421 -0.1217 0.1776 0.5843 +58606TIP3 H187425 2.721 10.955 11.336 -0.2657 1.4949 1.1278 +58606TIP3 H287426 2.829 10.971 11.441 1.7923 -2.3274 -0.1850 +58607TIP3 OH287427 9.932 7.690 13.736 0.1455 -0.1941 0.1321 +58607TIP3 H187428 10.012 7.664 13.780 0.2492 -1.3500 -0.6809 +58607TIP3 H287429 9.961 7.728 13.653 -0.0247 2.2995 1.1303 +58608TIP3 OH287430 5.866 3.195 21.886 0.1875 0.2783 0.1434 +58608TIP3 H187431 5.878 3.156 21.972 -0.7395 2.5506 1.3959 +58608TIP3 H287432 5.954 3.226 21.861 0.4689 -0.4386 0.2353 +58609TIP3 OH287433 1.909 11.358 11.176 -0.0206 -0.1989 -0.0196 +58609TIP3 H187434 2.004 11.345 11.175 0.0150 0.0634 -0.6402 +58609TIP3 H287435 1.880 11.322 11.092 -0.4846 -0.3526 0.2041 +58610TIP3 OH287436 3.104 3.289 0.123 -0.2370 -0.4883 0.6045 +58610TIP3 H187437 3.027 3.333 0.159 -0.1975 0.0953 -0.0105 +58610TIP3 H287438 3.127 3.223 0.189 -0.5078 0.1805 1.3788 +58611TIP3 OH287439 9.654 0.940 10.672 -0.0920 -0.2336 -0.5708 +58611TIP3 H187440 9.693 0.998 10.607 0.1218 0.1621 -0.0927 +58611TIP3 H287441 9.704 0.957 10.752 2.3202 -3.5033 -1.1799 +58612TIP3 OH287442 11.375 7.873 9.826 0.3215 -0.1660 0.5625 +58612TIP3 H187443 11.337 7.873 9.914 -0.0008 1.3668 0.4436 +58612TIP3 H287444 11.301 7.890 9.768 0.9252 1.3658 0.2126 +58613TIP3 OH287445 7.482 11.651 11.307 0.3881 0.1803 -0.4082 +58613TIP3 H187446 7.549 11.585 11.292 -0.4180 -0.8497 0.3738 +58613TIP3 H287447 7.428 11.615 11.378 -1.5352 0.5479 -1.6155 +58614TIP3 OH287448 11.212 9.361 3.589 -0.9221 0.5364 -0.4266 +58614TIP3 H187449 11.118 9.374 3.600 -1.0509 -1.3120 1.1877 +58614TIP3 H287450 11.244 9.344 3.677 0.3866 -1.9483 -1.2887 +58615TIP3 OH287451 6.552 2.639 12.475 -0.0907 0.3820 -0.7647 +58615TIP3 H187452 6.563 2.648 12.380 -0.6098 -1.9608 -1.1014 +58615TIP3 H287453 6.489 2.568 12.485 0.2542 0.3260 1.3504 +58616TIP3 OH287454 9.799 3.245 14.872 0.1870 0.6238 0.3403 +58616TIP3 H187455 9.711 3.280 14.883 -0.1103 -0.6877 2.7296 +58616TIP3 H287456 9.834 3.236 14.961 1.0761 -2.8845 -0.1938 +58617TIP3 OH287457 4.850 7.287 11.605 -0.6400 0.0632 -0.0535 +58617TIP3 H187458 4.892 7.289 11.691 1.0337 -0.0121 -0.8385 +58617TIP3 H287459 4.820 7.196 11.595 -0.1449 -0.1213 0.1274 +58618TIP3 OH287460 2.282 0.149 14.444 0.5109 0.2603 0.7606 +58618TIP3 H187461 2.243 0.100 14.372 1.2084 -0.4225 0.8435 +58618TIP3 H287462 2.362 0.186 14.407 1.9943 -1.8133 1.7144 +58619TIP3 OH287463 2.935 5.232 14.510 -0.1161 0.1510 0.1176 +58619TIP3 H187464 2.934 5.230 14.605 -1.0398 0.0098 0.1145 +58619TIP3 H287465 2.906 5.145 14.483 -0.7908 0.4831 -0.2734 +58620TIP3 OH287466 4.363 1.293 15.898 -0.2450 -0.1143 0.2793 +58620TIP3 H187467 4.347 1.324 15.809 -0.8052 -0.3283 0.3022 +58620TIP3 H287468 4.456 1.314 15.914 -0.2781 0.4040 -0.1579 +58621TIP3 OH287469 1.439 11.675 9.513 -0.0154 -0.0764 -0.2613 +58621TIP3 H187470 1.406 11.655 9.425 -0.0253 0.1973 -0.3214 +58621TIP3 H287471 1.368 11.649 9.571 -0.9553 1.8439 -0.4753 +58622TIP3 OH287472 1.875 10.703 7.490 0.1969 0.3382 0.7083 +58622TIP3 H187473 1.821 10.640 7.443 -0.6073 0.3887 1.5312 +58622TIP3 H287474 1.812 10.766 7.525 0.9047 1.0493 0.7136 +58623TIP3 OH287475 7.179 10.341 12.295 -0.3063 -0.5383 0.1962 +58623TIP3 H187476 7.092 10.366 12.327 -0.1973 0.4592 -0.2486 +58623TIP3 H287477 7.164 10.264 12.241 -1.1173 0.3987 -0.9532 +58624TIP3 OH287478 9.053 8.582 15.264 -0.0548 0.5169 -0.0308 +58624TIP3 H187479 9.121 8.564 15.199 0.4415 -0.2380 0.6937 +58624TIP3 H287480 8.984 8.518 15.246 -0.3257 0.8936 -0.3765 +58625TIP3 OH287481 6.680 3.276 10.110 -0.0833 -0.6478 -0.1112 +58625TIP3 H187482 6.639 3.322 10.037 0.9103 -2.0243 -1.5860 +58625TIP3 H287483 6.701 3.189 10.076 1.6895 -0.8627 1.3834 +58626TIP3 OH287484 8.989 2.720 10.420 0.0372 -0.3982 -0.1096 +58626TIP3 H187485 8.925 2.685 10.482 -0.7059 0.9776 -0.0673 +58626TIP3 H287486 8.954 2.696 10.334 -0.8824 0.8385 -0.1121 +58627TIP3 OH287487 10.034 0.305 10.504 0.0524 -0.2482 -0.0897 +58627TIP3 H187488 10.083 0.382 10.478 -0.4513 0.4833 1.0262 +58627TIP3 H287489 10.029 0.310 10.600 -2.3477 -0.1496 -0.1495 +58628TIP3 OH287490 10.655 3.249 8.430 0.3233 0.1229 0.1410 +58628TIP3 H187491 10.742 3.210 8.421 -0.0617 -0.7044 -0.1191 +58628TIP3 H287492 10.602 3.204 8.364 -0.2249 0.8464 0.0818 +58629TIP3 OH287493 3.110 7.306 15.534 -0.2909 0.5439 -0.3637 +58629TIP3 H187494 3.122 7.384 15.588 1.2634 -0.4219 0.7508 +58629TIP3 H287495 3.197 7.266 15.529 -1.3546 -2.0892 0.5823 +58630TIP3 OH287496 9.269 7.857 13.896 0.7060 -0.5436 -0.2128 +58630TIP3 H187497 9.359 7.884 13.878 1.7317 -3.0261 0.7696 +58630TIP3 H287498 9.262 7.770 13.856 -0.6268 -1.1725 1.2848 +58631TIP3 OH287499 1.782 10.827 11.451 -0.1524 -0.2919 0.0933 +58631TIP3 H187500 1.731 10.895 11.406 0.5583 0.2922 0.1526 +58631TIP3 H287501 1.717 10.780 11.504 -0.5816 0.6956 0.4758 +58632TIP3 OH287502 3.478 5.525 13.022 -0.3661 0.0470 -0.2588 +58632TIP3 H187503 3.482 5.522 12.927 0.2139 1.7661 -0.3342 +58632TIP3 H287504 3.390 5.496 13.044 -1.0601 1.1498 -1.4341 +58633TIP3 OH287505 6.174 11.241 12.843 0.2336 0.2476 0.2034 +58633TIP3 H187506 6.183 11.276 12.754 1.1744 -0.2068 0.1048 +58633TIP3 H287507 6.226 11.161 12.843 0.6771 0.5055 1.2984 +58634TIP3 OH287508 9.510 5.869 9.443 0.3612 0.3557 0.2331 +58634TIP3 H187509 9.439 5.851 9.505 1.4035 0.4963 1.5124 +58634TIP3 H287510 9.485 5.952 9.403 -0.2741 0.3302 0.5591 +58635TIP3 OH287511 4.290 11.178 11.692 -0.0506 0.5282 0.5647 +58635TIP3 H187512 4.339 11.259 11.704 -0.9654 1.1924 -0.0344 +58635TIP3 H287513 4.217 11.185 11.753 0.7949 -0.6559 1.7760 +58636TIP3 OH287514 7.326 10.687 13.243 0.5200 -0.1265 0.0341 +58636TIP3 H187515 7.339 10.751 13.174 0.7218 -1.0947 -0.8479 +58636TIP3 H287516 7.236 10.656 13.230 0.5825 -0.3617 0.1655 +58637TIP3 OH287517 3.623 2.264 8.428 -0.1435 0.0248 0.0765 +58637TIP3 H187518 3.716 2.271 8.407 -0.0128 0.0359 0.6380 +58637TIP3 H287519 3.592 2.191 8.374 -0.1999 1.0933 -1.3793 +58638TIP3 OH287520 0.470 5.314 15.089 -0.7904 0.0611 0.3581 +58638TIP3 H187521 0.543 5.306 15.027 -0.2718 -2.0786 1.1600 +58638TIP3 H287522 0.394 5.332 15.034 0.1886 1.6738 -0.5560 +58639TIP3 OH287523 5.887 11.244 9.337 -0.0839 -0.0409 -0.6622 +58639TIP3 H187524 5.803 11.198 9.333 -0.1162 0.0702 -1.3388 +58639TIP3 H287525 5.944 11.194 9.279 -0.1992 0.9259 -1.6508 +58640TIP3 OH287526 3.560 5.044 10.538 -0.3429 0.0609 -0.0805 +58640TIP3 H187527 3.592 5.041 10.628 -0.4491 2.8569 0.1449 +58640TIP3 H287528 3.475 5.002 10.541 -0.1528 -0.2602 1.0403 +58641TIP3 OH287529 11.400 10.703 8.474 -0.1878 -0.3812 0.4331 +58641TIP3 H187530 11.352 10.698 8.556 -1.8428 -0.8799 -0.5283 +58641TIP3 H287531 11.358 10.773 8.424 0.6403 -0.2425 -0.1014 +58642TIP3 OH287532 8.996 11.030 12.209 -0.0210 -0.0062 -0.1812 +58642TIP3 H187533 8.956 11.064 12.129 -0.5273 -1.1526 -0.4470 +58642TIP3 H287534 9.076 10.987 12.179 -0.0135 -0.1010 -0.0250 +58643TIP3 OH287535 0.442 7.571 15.853 -0.4253 0.2499 0.3783 +58643TIP3 H187536 0.371 7.519 15.889 0.0677 -0.6381 0.0926 +58643TIP3 H287537 0.481 7.516 15.785 -1.3161 1.8635 -1.5514 +58644TIP3 OH287538 3.546 1.195 7.949 -1.0481 -0.8254 -0.3514 +58644TIP3 H187539 3.619 1.200 8.011 -1.7843 -2.0250 0.6713 +58644TIP3 H287540 3.587 1.203 7.863 -0.1396 2.2283 0.2576 +58645TIP3 OH287541 7.716 1.503 12.429 -0.3419 -0.0185 -0.8006 +58645TIP3 H187542 7.797 1.471 12.469 0.4096 1.3574 -1.1307 +58645TIP3 H287543 7.647 1.449 12.467 0.3617 0.8838 1.9734 +58646TIP3 OH287544 8.996 9.905 14.497 -0.6019 0.0746 1.2956 +58646TIP3 H187545 9.088 9.880 14.490 -0.9148 -0.6143 -3.1590 +58646TIP3 H287546 8.948 9.822 14.490 -1.5598 0.6566 0.7396 +58647TIP3 OH287547 8.650 0.078 19.406 0.0566 0.0344 -0.0262 +58647TIP3 H187548 8.699 0.076 19.324 -2.2683 -2.3427 -1.5039 +58647TIP3 H287549 8.653 -0.012 19.438 -1.7051 0.2340 0.8415 +58648TIP3 OH287550 2.772 10.161 14.106 0.2498 -0.8226 -0.2580 +58648TIP3 H187551 2.735 10.171 14.193 0.5924 -0.7454 -0.1184 +58648TIP3 H287552 2.787 10.067 14.097 -1.2811 -1.0405 -0.8654 +58649TIP3 OH287553 0.555 2.887 12.260 -0.6779 0.3592 1.2741 +58649TIP3 H187554 0.481 2.948 12.257 -1.0212 -0.0860 0.3819 +58649TIP3 H287555 0.558 2.849 12.172 0.8342 0.6376 1.1805 +58650TIP3 OH287556 1.638 2.871 12.641 -0.3475 -0.1766 0.4806 +58650TIP3 H187557 1.658 2.835 12.555 -0.9359 0.0560 0.2456 +58650TIP3 H287558 1.582 2.805 12.682 0.5804 -0.6637 1.0039 +58651TIP3 OH287559 2.080 0.248 9.722 0.2609 -0.1472 -0.2287 +58651TIP3 H187560 2.062 0.323 9.778 -1.9908 -1.7184 1.3236 +58651TIP3 H287561 2.166 0.267 9.684 0.0634 2.8736 0.5752 +58652TIP3 OH287562 7.138 8.340 11.180 0.3301 -0.2757 -0.5673 +58652TIP3 H187563 7.192 8.419 11.187 0.0452 -0.0156 -1.2154 +58652TIP3 H287564 7.128 8.327 11.085 -2.2157 0.6997 -0.5022 +58653TIP3 OH287565 9.993 5.602 14.291 -0.3878 0.2203 0.0076 +58653TIP3 H187566 9.962 5.598 14.201 -0.0525 -0.2449 -0.0926 +58653TIP3 H287567 10.055 5.530 14.298 -0.1033 0.5036 0.4945 +58654TIP3 OH287568 6.297 11.008 10.720 0.5875 -0.2807 -0.0873 +58654TIP3 H187569 6.309 10.992 10.813 0.2389 -0.4694 -0.0725 +58654TIP3 H287570 6.365 11.071 10.697 -0.1332 0.7416 0.5538 +58655TIP3 OH287571 1.440 9.538 9.582 0.7334 0.2795 -0.0935 +58655TIP3 H187572 1.427 9.552 9.488 -2.1854 -0.0095 0.1785 +58655TIP3 H287573 1.505 9.467 9.587 2.0963 1.3128 -1.8055 +58656TIP3 OH287574 1.975 9.518 2.896 0.0601 1.0760 -0.2777 +58656TIP3 H187575 1.906 9.452 2.899 -1.2007 2.2548 -1.5345 +58656TIP3 H287576 1.948 9.584 2.959 -0.0316 1.5844 -0.8339 +58657TIP3 OH287577 1.987 1.627 15.972 -0.3468 -0.0231 0.0068 +58657TIP3 H187578 1.922 1.677 15.922 -0.1536 -0.0934 -0.3138 +58657TIP3 H287579 1.938 1.594 16.047 -0.8445 -0.6218 -0.5660 +58658TIP3 OH287580 0.345 6.422 12.510 0.2703 0.1147 0.1957 +58658TIP3 H187581 0.250 6.420 12.522 0.2447 0.0144 -0.0294 +58658TIP3 H287582 0.379 6.446 12.596 -0.0146 1.2605 0.0057 +58659TIP3 OH287583 8.308 2.341 12.568 0.3066 -0.3002 -0.0405 +58659TIP3 H187584 8.321 2.435 12.551 0.8119 -0.4764 -0.6597 +58659TIP3 H287585 8.213 2.330 12.569 0.2090 -0.1131 -1.9847 +58660TIP3 OH287586 6.408 1.657 22.870 -0.0809 0.9489 -0.1319 +58660TIP3 H187587 6.493 1.701 22.875 -0.1995 1.0882 3.8104 +58660TIP3 H287588 6.429 1.563 22.875 -0.1506 0.9353 -0.0960 +58661TIP3 OH287589 10.408 8.825 8.827 0.0123 -0.1412 0.6633 +58661TIP3 H187590 10.469 8.897 8.847 -0.3235 -0.1054 1.5907 +58661TIP3 H287591 10.457 8.768 8.768 1.0546 -0.2436 1.5831 +58662TIP3 OH287592 1.527 10.560 21.635 0.7283 0.3450 0.0054 +58662TIP3 H187593 1.583 10.522 21.567 2.1147 1.8659 0.2488 +58662TIP3 H287594 1.440 10.524 21.617 1.3270 -0.3279 -1.7519 +58663TIP3 OH287595 10.385 5.897 8.683 0.3532 0.4688 -0.0119 +58663TIP3 H187596 10.344 5.855 8.608 -1.3749 -0.4777 1.3880 +58663TIP3 H287597 10.344 5.856 8.759 1.5350 1.8745 1.4630 +58664TIP3 OH287598 5.413 1.211 14.372 0.0007 -0.4018 -0.6170 +58664TIP3 H187599 5.410 1.125 14.414 -0.8728 -0.7647 -1.3829 +58664TIP3 H287600 5.506 1.231 14.365 0.2536 -1.6690 -1.1675 +58665TIP3 OH287601 8.998 6.004 13.360 -0.0232 0.1196 0.2027 +58665TIP3 H187602 9.061 6.032 13.294 -0.6672 -0.2147 -0.5745 +58665TIP3 H287603 8.943 6.080 13.375 0.0910 0.1798 0.3205 +58666TIP3 OH287604 10.403 3.192 9.675 0.2920 0.6258 -0.7165 +58666TIP3 H187605 10.482 3.145 9.701 0.4480 0.4697 -1.4629 +58666TIP3 H287606 10.370 3.144 9.600 -1.3741 -0.2272 0.4927 +58667TIP3 OH287607 11.269 10.071 9.539 -0.0608 0.2168 0.0858 +58667TIP3 H187608 11.347 10.020 9.515 -1.0797 -1.3460 -0.0441 +58667TIP3 H287609 11.299 10.161 9.540 1.5143 -0.2547 -0.9540 +58668TIP3 OH287610 6.479 8.077 14.255 -0.2786 -0.2148 0.0346 +58668TIP3 H187611 6.525 8.144 14.204 -1.4718 2.0443 1.7397 +58668TIP3 H287612 6.423 8.033 14.191 0.4428 0.4903 -1.1329 +58669TIP3 OH287613 5.661 10.961 14.514 0.3347 -0.0316 0.3831 +58669TIP3 H187614 5.662 10.945 14.608 -2.9638 -1.4116 0.3332 +58669TIP3 H287615 5.684 10.877 14.475 1.0012 0.3467 -0.0444 +58670TIP3 OH287616 8.031 11.639 10.592 -0.4696 0.4837 -0.2329 +58670TIP3 H187617 8.089 11.651 10.667 0.6653 -0.3844 -0.9264 +58670TIP3 H287618 7.945 11.666 10.623 0.0207 0.3763 1.3019 +58671TIP3 OH287619 11.576 0.810 10.599 -0.2126 0.0272 0.0591 +58671TIP3 H187620 11.552 0.720 10.623 -1.2765 0.2543 -0.1120 +58671TIP3 H287621 11.666 0.819 10.629 -0.1167 -1.0734 0.1549 +58672TIP3 OH287622 1.100 9.745 11.005 0.2708 -0.5462 -0.0846 +58672TIP3 H187623 1.096 9.828 10.956 1.9333 -1.6173 -2.2156 +58672TIP3 H287624 1.060 9.681 10.946 2.0831 -1.8397 0.0222 +58673TIP3 OH287625 1.438 11.089 11.898 1.3087 0.4695 0.8899 +58673TIP3 H187626 1.404 11.172 11.864 -1.3023 -0.4412 0.9823 +58673TIP3 H287627 1.419 11.093 11.992 1.3836 -0.1206 0.9323 +58674TIP3 OH287628 4.520 9.619 10.860 0.0195 0.0157 0.1862 +58674TIP3 H187629 4.572 9.694 10.887 0.8380 -0.8184 1.0046 +58674TIP3 H287630 4.436 9.630 10.906 0.3350 0.1484 0.7393 +58675TIP3 OH287631 11.295 2.251 9.652 0.4405 -0.4059 0.2516 +58675TIP3 H187632 11.368 2.225 9.709 -0.1534 1.8888 2.2573 +58675TIP3 H287633 11.254 2.169 9.626 1.1622 -1.6245 2.6627 +58676TIP3 OH287634 9.522 2.527 22.882 -0.1178 -0.2399 0.0344 +58676TIP3 H187635 9.519 2.601 22.942 -0.1616 -1.1158 1.1624 +58676TIP3 H287636 9.432 2.513 22.855 -0.3847 -0.9656 1.2336 +58677TIP3 OH287637 7.275 7.638 0.147 -0.2187 -0.4315 0.4623 +58677TIP3 H187638 7.231 7.722 0.156 -1.6108 -0.7821 -2.0453 +58677TIP3 H287639 7.222 7.578 0.199 -0.2796 -0.0875 0.8039 +58678TIP3 OH287640 5.786 9.142 9.266 -0.4871 0.2053 0.3358 +58678TIP3 H187641 5.715 9.156 9.204 1.7717 -0.5884 -2.6737 +58678TIP3 H287642 5.802 9.227 9.305 -1.4115 0.9669 -0.8921 +58679TIP3 OH287643 5.529 0.997 10.116 0.1410 0.3512 -0.0960 +58679TIP3 H187644 5.499 1.078 10.158 -1.3055 0.6453 -1.5721 +58679TIP3 H287645 5.457 0.973 10.058 1.1428 -1.2378 -0.7296 +58680TIP3 OH287646 10.140 7.892 12.538 -0.3819 -0.1438 -0.3157 +58680TIP3 H187647 10.183 7.853 12.614 -2.8693 -0.7936 0.8673 +58680TIP3 H287648 10.183 7.977 12.526 0.4012 -0.2569 1.5037 +58681TIP3 OH287649 6.482 1.693 10.743 0.3336 -0.1168 0.0201 +58681TIP3 H187650 6.527 1.776 10.759 1.6846 0.0407 -3.4981 +58681TIP3 H287651 6.549 1.626 10.760 0.2772 -0.2284 -0.1858 +58682TIP3 OH287652 2.985 6.229 6.655 -0.0130 0.2473 -0.0093 +58682TIP3 H187653 2.894 6.254 6.669 0.1033 0.5374 0.2321 +58682TIP3 H287654 3.032 6.262 6.732 0.2540 -0.1244 -0.0108 +58683TIP3 OH287655 9.186 0.294 11.400 -0.9463 0.0359 -0.3864 +58683TIP3 H187656 9.262 0.245 11.368 -0.3268 0.1924 0.7531 +58683TIP3 H287657 9.165 0.356 11.330 -0.4188 -0.4388 -0.9762 +58684TIP3 OH287658 7.999 10.076 1.468 -0.6697 0.5859 0.7040 +58684TIP3 H187659 7.982 10.015 1.540 -0.9407 0.9088 0.9179 +58684TIP3 H287660 8.059 10.141 1.505 1.0995 -0.5387 -0.0426 +58685TIP3 OH287661 5.217 6.019 12.486 0.1541 -0.0184 0.4460 +58685TIP3 H187662 5.311 6.003 12.498 -0.4807 -3.3158 2.5383 +58685TIP3 H287663 5.190 6.066 12.564 -0.1275 -0.2309 0.4794 +58686TIP3 OH287664 5.940 9.189 21.197 0.0019 0.4180 -0.4071 +58686TIP3 H187665 5.949 9.273 21.153 -1.1718 1.6205 1.5151 +58686TIP3 H287666 6.030 9.165 21.222 0.6678 -0.1845 -3.0787 +58687TIP3 OH287667 3.145 8.769 13.740 0.3006 -0.1010 -1.1374 +58687TIP3 H187668 3.177 8.779 13.651 1.3335 0.1828 -0.7389 +58687TIP3 H287669 3.155 8.675 13.758 1.4036 0.0594 -0.8438 +58688TIP3 OH287670 8.419 10.046 9.947 0.6001 -0.1171 -0.3539 +58688TIP3 H187671 8.366 10.015 9.874 0.2074 0.6780 -0.4189 +58688TIP3 H287672 8.468 10.120 9.911 -2.1623 2.6013 0.9771 +58689TIP3 OH287673 8.814 2.350 8.653 -0.5510 0.3006 0.3198 +58689TIP3 H187674 8.890 2.379 8.604 -0.0832 -0.1628 0.7605 +58689TIP3 H287675 8.739 2.383 8.603 -0.1370 -1.3194 -1.4893 +58690TIP3 OH287676 10.811 10.239 9.890 -0.0152 0.7541 0.1079 +58690TIP3 H187677 10.883 10.199 9.841 -0.8138 -0.6140 0.0013 +58690TIP3 H287678 10.837 10.331 9.900 1.0197 0.6457 -1.2739 +58691TIP3 OH287679 11.051 10.727 8.829 -0.2136 -0.1878 0.5786 +58691TIP3 H187680 10.997 10.802 8.807 -0.3923 -0.2813 0.6876 +58691TIP3 H287681 11.132 10.764 8.863 0.7992 -0.0064 -1.8189 +58692TIP3 OH287682 11.599 7.965 21.200 -0.0196 0.2519 -0.2491 +58692TIP3 H187683 11.626 7.983 21.110 -0.5521 1.1421 -0.2459 +58692TIP3 H287684 11.505 7.978 21.200 -0.1127 -0.4060 0.2932 +58693TIP3 OH287685 10.444 7.775 12.193 0.4013 -0.5453 -0.3511 +58693TIP3 H187686 10.461 7.692 12.238 0.7312 0.0344 0.6137 +58693TIP3 H287687 10.349 7.785 12.196 0.4797 -0.0523 1.0934 +58694TIP3 OH287688 8.793 0.463 9.269 0.3517 0.4325 -0.2800 +58694TIP3 H187689 8.879 0.501 9.290 -0.5894 1.7648 1.5648 +58694TIP3 H287690 8.767 0.505 9.187 0.7069 1.4260 0.0996 +58695TIP3 OH287691 0.107 8.689 9.967 0.4572 -0.1393 -0.9335 +58695TIP3 H187692 0.025 8.642 9.958 0.0406 -0.0518 1.7159 +58695TIP3 H287693 0.170 8.622 9.996 0.5838 0.3247 -0.1011 +58696TIP3 OH287694 1.243 10.317 9.434 -1.1729 0.1110 -0.3228 +58696TIP3 H187695 1.201 10.250 9.489 0.9206 -0.1814 1.0075 +58696TIP3 H287696 1.327 10.279 9.410 0.8342 2.8073 1.8317 +58697TIP3 OH287697 0.124 2.325 11.468 -0.3359 -0.0779 0.3278 +58697TIP3 H187698 0.140 2.257 11.533 -0.6376 -0.9123 -0.4425 +58697TIP3 H287699 0.108 2.404 11.518 2.4374 0.0042 1.2444 +58698TIP3 OH287700 9.104 1.647 13.627 -0.2993 -0.2937 -0.1093 +58698TIP3 H187701 9.009 1.658 13.625 -0.4874 -1.6438 -0.0116 +58698TIP3 H287702 9.134 1.678 13.542 -0.7975 0.3888 -0.0358 +58699TIP3 OH287703 2.478 7.589 10.108 0.2149 0.1861 -0.1592 +58699TIP3 H187704 2.389 7.562 10.085 0.7415 -2.0197 0.1776 +58699TIP3 H287705 2.484 7.574 10.202 0.7827 0.8366 -0.0821 +58700TIP3 OH287706 8.929 8.688 22.126 -0.0440 0.5355 -0.6348 +58700TIP3 H187707 8.945 8.679 22.032 -3.6145 -0.4280 -1.2722 +58700TIP3 H287708 8.931 8.783 22.141 4.2134 0.6835 -0.7484 +58701TIP3 OH287709 6.924 7.009 11.705 -0.2454 0.5628 -0.0528 +58701TIP3 H187710 6.966 6.930 11.739 -1.5894 1.0426 3.1151 +58701TIP3 H287711 6.840 7.013 11.752 -0.8150 3.1286 -1.1520 +58702TIP3 OH287712 8.345 6.543 11.670 0.2241 -0.2588 -0.0235 +58702TIP3 H187713 8.402 6.561 11.596 -0.1851 -1.5071 -0.6665 +58702TIP3 H287714 8.288 6.621 11.676 1.9826 1.0406 0.6884 +58703TIP3 OH287715 0.752 0.646 9.435 -0.0605 0.5604 -0.4705 +58703TIP3 H187716 0.671 0.678 9.394 -1.6809 -0.5125 1.6752 +58703TIP3 H287717 0.747 0.551 9.426 0.5011 0.4320 0.4752 +58704TIP3 OH287718 10.749 7.317 2.795 0.1734 0.1518 -0.5752 +58704TIP3 H187719 10.746 7.222 2.780 -2.2096 0.1999 -0.7683 +58704TIP3 H287720 10.687 7.353 2.732 -1.7505 1.4549 1.9092 +58705TIP3 OH287721 3.041 2.649 8.365 -0.5286 0.0288 0.0139 +58705TIP3 H187722 3.107 2.609 8.422 0.2710 -1.9337 -2.1336 +58705TIP3 H287723 3.047 2.599 8.283 -2.4482 1.9322 -1.3798 +58706TIP3 OH287724 4.866 6.757 7.502 0.0993 -0.3819 -0.0456 +58706TIP3 H187725 4.914 6.802 7.433 0.5547 0.2778 0.6748 +58706TIP3 H287726 4.892 6.803 7.582 1.3594 -2.5320 0.8636 +58707TIP3 OH287727 8.601 4.271 8.877 0.3070 -0.3656 -0.1203 +58707TIP3 H187728 8.657 4.346 8.894 0.1090 -0.2006 -0.1931 +58707TIP3 H287729 8.512 4.305 8.885 0.2137 -0.6688 0.1916 +58708TIP3 OH287730 10.380 10.535 21.383 0.2181 -0.3355 -0.0456 +58708TIP3 H187731 10.381 10.629 21.400 0.4921 -0.3125 -0.1807 +58708TIP3 H287732 10.316 10.525 21.312 -0.9745 -0.4432 1.0182 +58709TIP3 OH287733 10.391 0.129 14.488 -0.4096 -0.4995 -0.1218 +58709TIP3 H187734 10.387 0.220 14.456 2.5702 -0.3948 -0.5559 +58709TIP3 H287735 10.483 0.118 14.513 -1.1066 -2.8723 1.6489 +58710TIP3 OH287736 6.805 9.889 12.601 0.1717 0.1026 0.4592 +58710TIP3 H187737 6.796 9.889 12.506 -1.3298 -0.1100 0.5792 +58710TIP3 H287738 6.896 9.912 12.616 0.2994 0.6983 -1.0196 +58711TIP3 OH287739 7.630 9.071 14.417 0.3648 -0.2758 0.0463 +58711TIP3 H187740 7.589 9.137 14.362 -1.3318 -1.8090 -0.6198 +58711TIP3 H287741 7.724 9.086 14.408 0.0602 0.7970 -1.6314 +58712TIP3 OH287742 11.111 4.555 14.662 -0.3398 -0.1162 0.3044 +58712TIP3 H187743 11.059 4.480 14.691 -0.1606 -1.0301 -1.5874 +58712TIP3 H287744 11.194 4.517 14.633 -0.7155 0.5957 -1.8788 +58713TIP3 OH287745 8.297 9.608 21.712 -0.3962 0.0708 -0.0989 +58713TIP3 H187746 8.308 9.585 21.804 1.0621 1.2918 0.0622 +58713TIP3 H287747 8.348 9.542 21.665 1.6575 1.3307 0.2144 +58714TIP3 OH287748 10.489 0.478 14.653 0.2470 -0.4249 -0.2726 +58714TIP3 H187749 10.491 0.425 14.573 2.6200 -0.7635 -0.0527 +58714TIP3 H287750 10.523 0.563 14.626 0.1649 -0.2444 0.1897 +58715TIP3 OH287751 10.779 1.931 8.514 -0.1999 -0.5371 -0.1211 +58715TIP3 H187752 10.727 1.938 8.434 -0.0583 0.9395 -0.1097 +58715TIP3 H287753 10.868 1.957 8.487 0.1104 -1.1605 0.2725 +58716TIP3 OH287754 5.599 10.145 13.642 -0.3461 0.3490 -0.1064 +58716TIP3 H187755 5.507 10.125 13.660 -0.2859 0.0610 -0.1262 +58716TIP3 H287756 5.614 10.114 13.553 0.2464 -1.2255 0.5179 +58717TIP3 OH287757 7.626 1.146 14.229 0.7177 -0.1385 -0.4925 +58717TIP3 H187758 7.706 1.108 14.264 0.6913 -0.9062 -1.2380 +58717TIP3 H287759 7.629 1.127 14.135 -0.7758 -0.9987 -0.4003 +58718TIP3 OH287760 11.481 11.725 0.081 -0.0359 -0.5335 -0.2653 +58718TIP3 H187761 11.453 11.636 0.100 -0.8015 0.0562 1.6297 +58718TIP3 H287762 11.568 11.732 0.119 -0.8640 0.1179 1.7002 +58719TIP3 OH287763 11.364 11.121 8.019 0.3948 -0.3717 -0.1103 +58719TIP3 H187764 11.298 11.149 8.084 1.8873 3.4013 0.0311 +58719TIP3 H287765 11.327 11.149 7.935 0.6303 -0.7435 -0.3358 +58720TIP3 OH287766 3.483 10.137 2.487 -0.4984 0.2157 0.3017 +58720TIP3 H187767 3.496 10.046 2.514 -1.2656 -0.4849 -1.5518 +58720TIP3 H287768 3.561 10.182 2.518 -0.5220 -0.8660 2.0709 +58721TIP3 OH287769 0.870 9.171 10.539 0.2227 -0.0119 0.0060 +58721TIP3 H187770 0.836 9.258 10.519 -0.3377 -0.2063 0.0752 +58721TIP3 H287771 0.941 9.186 10.601 1.3080 0.5240 -1.3274 +58722TIP3 OH287772 1.096 8.372 12.955 0.1403 -0.6630 0.2161 +58722TIP3 H187773 1.041 8.432 12.905 1.7880 0.4930 -0.2639 +58722TIP3 H287774 1.090 8.289 12.907 -0.2669 -0.2420 -0.4771 +58723TIP3 OH287775 3.507 7.493 8.563 -0.3134 0.0618 -0.1716 +58723TIP3 H187776 3.473 7.577 8.594 -0.8197 -0.6601 1.3863 +58723TIP3 H287777 3.431 7.434 8.567 0.5578 -1.0340 1.1358 +58724TIP3 OH287778 10.287 1.394 23.409 -0.3531 -0.0619 -0.2091 +58724TIP3 H187779 10.295 1.364 23.500 0.5296 1.3649 0.2167 +58724TIP3 H287780 10.230 1.329 23.367 0.0756 -1.3250 1.0871 +58725TIP3 OH287781 3.266 0.860 23.080 0.4162 0.0693 0.1546 +58725TIP3 H187782 3.224 0.872 23.165 0.4831 -2.8104 0.6753 +58725TIP3 H287783 3.314 0.942 23.065 -0.9462 1.2887 2.0678 +58726TIP3 OH287784 8.132 8.460 11.650 -0.0063 -0.1524 0.2807 +58726TIP3 H187785 8.079 8.539 11.664 -0.1873 -0.3125 0.4988 +58726TIP3 H287786 8.191 8.459 11.726 -0.0724 -0.2803 0.3307 +58727TIP3 OH287787 10.452 5.366 9.824 -0.0194 -0.0380 0.1027 +58727TIP3 H187788 10.507 5.318 9.763 -0.2364 0.4784 -0.5006 +58727TIP3 H287789 10.513 5.401 9.889 0.2287 -0.4316 0.0852 +58728TIP3 OH287790 8.849 1.106 23.143 0.1217 -0.0996 -0.0395 +58728TIP3 H187791 8.937 1.071 23.129 -0.8474 -2.9162 0.2193 +58728TIP3 H287792 8.791 1.042 23.102 -1.9066 0.5936 1.5742 +58729TIP3 OH287793 6.955 8.410 13.855 0.5276 -0.3640 0.7289 +58729TIP3 H187794 7.001 8.340 13.809 0.1767 -0.1572 0.0389 +58729TIP3 H287795 6.937 8.375 13.942 -1.6932 -2.0605 -0.3057 +58730TIP3 OH287796 9.777 6.135 11.671 0.1030 -0.2195 0.2851 +58730TIP3 H187797 9.714 6.191 11.717 -1.3715 -0.5421 -1.2668 +58730TIP3 H287798 9.755 6.145 11.578 3.5749 1.1750 -0.5690 +58731TIP3 OH287799 9.402 5.396 9.408 0.2701 -0.3270 0.0935 +58731TIP3 H187800 9.462 5.463 9.375 -1.0486 0.9692 0.2196 +58731TIP3 H287801 9.420 5.319 9.354 0.1337 0.8901 -1.7735 +58732TIP3 OH287802 3.869 7.088 13.053 0.4261 -0.3249 -0.0259 +58732TIP3 H187803 3.921 7.165 13.077 0.8353 -0.6532 0.1632 +58732TIP3 H287804 3.802 7.082 13.121 1.0086 -0.7099 0.5208 +58733TIP3 OH287805 0.592 6.287 20.219 0.6661 -0.1763 0.2761 +58733TIP3 H187806 0.613 6.211 20.273 -0.2463 0.2101 1.2066 +58733TIP3 H287807 0.612 6.362 20.274 1.2650 0.2800 -0.5246 +58734TIP3 OH287808 10.427 5.560 13.362 -1.1448 0.1980 0.2354 +58734TIP3 H187809 10.348 5.549 13.310 -0.5518 -0.5648 -0.5511 +58734TIP3 H287810 10.415 5.502 13.437 -1.4893 0.3686 0.3117 +58735TIP3 OH287811 9.552 6.447 8.389 0.1028 0.5900 0.5093 +58735TIP3 H187812 9.589 6.528 8.424 -0.8762 1.2346 0.0853 +58735TIP3 H287813 9.587 6.379 8.447 2.3491 1.0764 -0.1710 +58736TIP3 OH287814 9.644 3.592 2.090 0.9579 -0.1607 -0.2493 +58736TIP3 H187815 9.579 3.635 2.034 0.2088 -1.4142 -0.3731 +58736TIP3 H287816 9.692 3.664 2.130 -1.6877 0.8832 1.2885 +58737TIP3 OH287817 4.923 6.958 1.388 -0.0701 0.1690 -0.0569 +58737TIP3 H187818 4.921 6.992 1.478 -1.6184 -2.1908 0.8824 +58737TIP3 H287819 5.011 6.981 1.357 0.5563 0.9698 2.0732 +58738TIP3 OH287820 3.928 0.575 9.105 -0.2706 0.0538 -0.0866 +58738TIP3 H187821 4.017 0.599 9.131 -0.4207 1.8271 -1.0370 +58738TIP3 H287822 3.936 0.551 9.012 -0.6393 -0.7707 0.0823 +58739TIP3 OH287823 8.061 3.604 10.100 0.7246 -0.1287 0.2474 +58739TIP3 H187824 7.968 3.617 10.084 0.4019 1.6775 2.9861 +58739TIP3 H287825 8.064 3.534 10.165 1.2321 0.2644 0.6550 +58740TIP3 OH287826 8.136 0.720 9.196 0.2081 0.9538 0.0376 +58740TIP3 H187827 8.125 0.757 9.283 0.3987 -0.6261 0.7816 +58740TIP3 H287828 8.089 0.637 9.200 2.9436 -0.7452 -0.2293 +58741TIP3 OH287829 11.081 2.435 14.596 -0.0624 0.3567 -0.1387 +58741TIP3 H187830 11.079 2.363 14.659 1.7957 0.9858 0.6991 +58741TIP3 H287831 11.012 2.495 14.625 -1.0789 -0.6689 -0.3737 +58742TIP3 OH287832 0.632 7.784 10.159 0.0675 0.0677 -0.1009 +58742TIP3 H187833 0.613 7.764 10.067 0.0623 0.5272 -0.2010 +58742TIP3 H287834 0.548 7.809 10.196 0.1616 0.3970 -0.1050 +58743TIP3 OH287835 6.462 5.028 3.378 0.3887 0.6055 0.4693 +58743TIP3 H187836 6.433 4.954 3.324 0.5259 0.2127 0.9313 +58743TIP3 H287837 6.497 4.988 3.458 -1.2830 1.2443 1.5611 +58744TIP3 OH287838 2.603 9.132 8.160 -0.4306 0.4268 0.1104 +58744TIP3 H187839 2.613 9.178 8.243 -2.1786 -0.6601 0.9892 +58744TIP3 H287840 2.612 9.199 8.093 -0.6814 1.6332 1.2544 +58745TIP3 OH287841 2.602 5.492 23.397 -0.2234 0.2698 -0.3636 +58745TIP3 H187842 2.637 5.519 23.481 -0.6618 2.9561 -0.9688 +58745TIP3 H287843 2.677 5.457 23.349 0.4186 0.5840 0.4151 +58746TIP3 OH287844 3.198 0.497 15.816 0.0697 -0.4117 -0.0992 +58746TIP3 H187845 3.235 0.410 15.800 1.1624 -0.0823 0.5553 +58746TIP3 H287846 3.184 0.500 15.911 -1.8194 -0.5779 -0.3352 +58747TIP3 OH287847 7.410 0.619 2.537 -0.2665 0.5346 -0.0528 +58747TIP3 H187848 7.462 0.539 2.527 0.8391 1.1912 0.2411 +58747TIP3 H287849 7.392 0.648 2.447 1.1686 1.0819 -0.2038 +58748TIP3 OH287850 10.361 7.157 14.004 -0.2459 0.1752 0.0809 +58748TIP3 H187851 10.361 7.252 14.015 -1.3996 0.5091 -2.1567 +58748TIP3 H287852 10.438 7.138 13.951 -1.3181 0.2524 -1.6051 +58749TIP3 OH287853 6.324 8.736 10.074 0.4359 -0.8650 0.1312 +58749TIP3 H187854 6.362 8.813 10.032 0.2892 -0.8523 0.0219 +58749TIP3 H287855 6.238 8.765 10.105 -0.0184 -1.2397 -0.7408 +58750TIP3 OH287856 4.644 10.934 11.931 -0.5856 0.2273 -0.6256 +58750TIP3 H187857 4.675 10.940 11.841 0.8375 -0.2360 -0.1948 +58750TIP3 H287858 4.698 10.865 11.971 -0.8918 0.7130 0.6993 +58751TIP3 OH287859 0.943 1.115 2.422 -0.0140 -0.1084 -0.0134 +58751TIP3 H187860 0.981 1.198 2.453 1.4338 -1.1237 1.0920 +58751TIP3 H287861 0.906 1.076 2.501 -0.5414 -0.5998 -0.4983 +58752TIP3 OH287862 2.468 5.961 13.974 0.5945 -0.1825 0.8955 +58752TIP3 H187863 2.396 6.001 14.022 -1.0202 -2.3250 0.4214 +58752TIP3 H287864 2.495 5.887 14.028 0.2310 -1.3165 -0.4279 +58753TIP3 OH287865 1.831 11.467 22.426 -0.3347 0.3881 0.2070 +58753TIP3 H187866 1.904 11.525 22.449 0.0525 0.6012 -1.3836 +58753TIP3 H287867 1.789 11.511 22.351 1.6710 -2.5797 -2.9767 +58754TIP3 OH287868 0.502 1.741 13.267 0.1190 0.1940 0.4369 +58754TIP3 H187869 0.530 1.660 13.309 0.0236 0.3159 0.7382 +58754TIP3 H287870 0.509 1.807 13.336 -0.5572 0.2947 0.4199 +58755TIP3 OH287871 2.362 2.170 1.057 0.1615 0.1398 -0.7303 +58755TIP3 H187872 2.326 2.084 1.036 0.0352 -0.2361 0.8775 +58755TIP3 H287873 2.322 2.229 0.994 -1.2826 -0.6698 -0.6140 +58756TIP3 OH287874 0.671 5.479 13.409 0.7188 -0.2973 0.4349 +58756TIP3 H187875 0.644 5.515 13.325 -0.0593 0.0840 0.8386 +58756TIP3 H287876 0.591 5.475 13.461 1.3674 0.6501 1.5834 +58757TIP3 OH287877 3.993 11.549 10.332 0.0737 -0.4513 0.1350 +58757TIP3 H187878 4.004 11.642 10.312 -0.5058 -0.8764 -2.4738 +58757TIP3 H287879 3.955 11.548 10.420 3.4864 1.5897 1.8178 +58758TIP3 OH287880 1.666 9.040 10.414 0.2857 -0.4911 0.1943 +58758TIP3 H187881 1.752 9.019 10.379 1.0217 0.4423 1.3788 +58758TIP3 H287882 1.674 9.028 10.508 -0.2655 1.4820 0.5473 +58759TIP3 OH287883 3.658 2.618 9.342 0.6507 0.0736 0.1358 +58759TIP3 H187884 3.668 2.712 9.356 0.2846 -0.0999 1.8702 +58759TIP3 H287885 3.740 2.581 9.373 0.5585 -0.2218 0.0281 +58760TIP3 OH287886 2.019 6.402 11.442 0.1346 0.3005 -0.0760 +58760TIP3 H187887 2.112 6.399 11.419 0.9039 1.5797 2.4995 +58760TIP3 H287888 1.985 6.317 11.415 1.3002 0.7774 -3.6508 +58761TIP3 OH287889 6.734 6.113 13.975 -0.9598 -0.1848 0.1404 +58761TIP3 H187890 6.749 6.201 13.943 -1.2173 -0.5174 -0.9372 +58761TIP3 H287891 6.699 6.125 14.063 0.5034 0.7300 0.6373 +58762TIP3 OH287892 10.579 8.833 10.301 0.2414 -0.1846 -0.1206 +58762TIP3 H187893 10.544 8.777 10.231 1.0513 -0.3687 -0.3985 +58762TIP3 H287894 10.559 8.922 10.272 -1.5997 -0.3110 0.6185 +58763TIP3 OH287895 9.250 4.530 12.505 0.2218 -0.8783 -0.0991 +58763TIP3 H187896 9.270 4.593 12.574 0.7971 -0.4998 -0.5963 +58763TIP3 H287897 9.207 4.458 12.550 1.7609 -1.2386 0.8918 +58764TIP3 OH287898 0.375 2.851 11.471 0.6086 0.0444 -0.2330 +58764TIP3 H187899 0.370 2.918 11.403 -1.3851 0.4937 0.2864 +58764TIP3 H287900 0.406 2.898 11.548 0.4636 0.0864 -0.2003 +58765TIP3 OH287901 6.203 0.151 18.025 0.0725 -0.3356 0.0793 +58765TIP3 H187902 6.139 0.216 18.053 1.0293 1.1226 -0.9832 +58765TIP3 H287903 6.219 0.171 17.933 0.5157 -1.9977 -0.2414 +58766TIP3 OH287904 3.914 3.467 9.147 -0.5001 0.6225 0.5309 +58766TIP3 H187905 3.900 3.379 9.183 -0.4596 1.0934 1.7386 +58766TIP3 H287906 3.826 3.505 9.145 -0.8931 -0.1846 -2.1288 +58767TIP3 OH287907 6.590 4.380 13.154 -0.2013 -0.1942 0.0789 +58767TIP3 H187908 6.631 4.431 13.224 -2.2364 1.4405 0.1642 +58767TIP3 H287909 6.652 4.308 13.138 2.6060 1.9972 0.2442 +58768TIP3 OH287910 10.371 9.627 11.009 0.4685 0.7177 -0.2486 +58768TIP3 H187911 10.398 9.565 11.077 -0.6573 0.1753 -0.2807 +58768TIP3 H287912 10.402 9.587 10.927 -0.4537 0.0630 -0.2923 +58769TIP3 OH287913 10.601 8.980 1.409 0.3498 -0.0469 -0.1983 +58769TIP3 H187914 10.505 8.985 1.404 0.4332 0.7109 -3.5293 +58769TIP3 H287915 10.625 9.046 1.474 -1.3577 0.7808 -0.3444 +58770TIP3 OH287916 3.001 5.356 20.731 -0.0683 -0.1410 0.1061 +58770TIP3 H187917 2.940 5.383 20.799 -1.5785 -1.0041 -0.8447 +58770TIP3 H287918 2.978 5.411 20.656 1.1549 0.3669 0.0807 +58771TIP3 OH287919 10.477 2.465 12.435 -0.1989 0.2290 0.2718 +58771TIP3 H187920 10.386 2.470 12.465 -0.2369 -0.4227 0.2965 +58771TIP3 H287921 10.503 2.375 12.454 0.7095 0.6223 0.9623 +58772TIP3 OH287922 5.404 0.715 9.077 0.2409 0.6682 -0.1710 +58772TIP3 H187923 5.366 0.802 9.064 -1.9301 -0.0477 0.7390 +58772TIP3 H287924 5.484 0.731 9.127 -1.0478 2.0864 1.5952 +58773TIP3 OH287925 7.396 4.480 10.714 -0.5359 0.6803 -0.3474 +58773TIP3 H187926 7.465 4.530 10.669 -0.2134 -0.1772 -0.8507 +58773TIP3 H287927 7.436 4.393 10.728 -0.9287 0.6812 0.8695 +58774TIP3 OH287928 7.619 5.476 9.150 0.0155 -0.6653 0.5533 +58774TIP3 H187929 7.613 5.572 9.147 0.9382 -0.6155 -1.0641 +58774TIP3 H287930 7.712 5.458 9.163 0.0220 -1.3350 -0.3428 +58775TIP3 OH287931 0.101 1.150 13.976 0.0606 0.0925 0.4798 +58775TIP3 H187932 0.052 1.079 13.934 -0.6852 0.7724 0.1926 +58775TIP3 H287933 0.176 1.164 13.917 -0.7420 0.7383 -0.4085 +58776TIP3 OH287934 3.652 6.570 12.632 -0.0418 0.4752 0.0061 +58776TIP3 H187935 3.584 6.556 12.565 -1.5761 -2.7569 1.9793 +58776TIP3 H287936 3.733 6.539 12.591 -0.6271 0.1113 -0.9172 +58777TIP3 OH287937 11.647 8.341 9.025 -0.6112 0.3380 0.3446 +58777TIP3 H187938 11.735 8.344 8.985 -1.7873 -0.9255 -2.6539 +58777TIP3 H287939 11.621 8.433 9.028 0.7725 0.7385 1.2599 +58778TIP3 OH287940 9.314 1.712 13.182 0.3747 0.2880 0.6097 +58778TIP3 H187941 9.334 1.655 13.257 -0.7526 0.7271 1.2692 +58778TIP3 H287942 9.240 1.669 13.139 0.4497 0.5054 0.2630 +58779TIP3 OH287943 2.739 0.936 8.389 0.0773 -1.3289 -0.1554 +58779TIP3 H187944 2.668 0.996 8.366 -0.4351 -1.9419 -0.2051 +58779TIP3 H287945 2.762 0.961 8.479 0.6401 -0.3283 -0.5662 +58780TIP3 OH287946 9.455 2.552 20.472 0.3762 0.1073 0.1170 +58780TIP3 H187947 9.424 2.491 20.406 -0.9163 0.1694 0.6401 +58780TIP3 H287948 9.457 2.637 20.427 -2.3305 0.5006 0.6216 +58781TIP3 OH287949 0.005 4.301 0.880 -0.4434 0.4939 0.2761 +58781TIP3 H187950 -0.040 4.350 0.950 -1.1163 -0.6820 0.6860 +58781TIP3 H287951 0.098 4.318 0.896 -0.4993 -0.6778 2.2150 +58782TIP3 OH287952 6.526 2.310 8.981 -0.0075 0.0276 0.1335 +58782TIP3 H187953 6.481 2.387 8.944 -1.0992 -1.4502 -1.7953 +58782TIP3 H287954 6.597 2.292 8.919 -0.2460 -0.9649 0.1338 +58783TIP3 OH287955 10.764 0.941 10.176 0.1626 -0.0545 1.2144 +58783TIP3 H187956 10.851 0.900 10.178 -0.1904 -0.9268 0.0760 +58783TIP3 H287957 10.768 1.003 10.103 -0.8574 -1.8473 -0.4668 +58784TIP3 OH287958 3.636 1.437 12.444 -0.3688 -0.7971 -0.3648 +58784TIP3 H187959 3.645 1.346 12.473 -0.7500 -0.3219 1.3534 +58784TIP3 H287960 3.600 1.430 12.356 -0.1799 -2.3165 -0.3548 +58785TIP3 OH287961 6.967 5.415 13.325 -0.2861 0.1533 0.1293 +58785TIP3 H187962 7.059 5.391 13.334 -0.3665 0.0119 0.6275 +58785TIP3 H287963 6.926 5.383 13.406 -0.7533 0.2958 -0.0462 +58786TIP3 OH287964 8.553 11.370 23.006 0.2063 -0.5271 -0.1537 +58786TIP3 H187965 8.457 11.369 23.006 0.1855 -0.7649 1.3405 +58786TIP3 H287966 8.577 11.300 22.946 -0.5496 -0.2635 -0.7849 +58787TIP3 OH287967 8.627 5.605 10.105 -0.1882 -0.0971 0.4281 +58787TIP3 H187968 8.713 5.564 10.111 -0.7890 -1.4575 0.0075 +58787TIP3 H287969 8.583 5.579 10.186 0.1111 1.4119 1.1113 +58788TIP3 OH287970 3.503 11.375 15.357 0.0331 -0.1581 0.6618 +58788TIP3 H187971 3.584 11.339 15.322 -0.2168 -0.5119 0.4377 +58788TIP3 H287972 3.531 11.440 15.422 0.4920 -0.5416 0.8483 +58789TIP3 OH287973 5.931 5.691 8.375 0.2357 0.1616 -0.0781 +58789TIP3 H187974 5.848 5.647 8.387 0.5306 -0.3621 0.0749 +58789TIP3 H287975 5.919 5.777 8.416 0.5014 -0.7564 2.0701 +58790TIP3 OH287976 4.793 10.862 14.777 -0.4169 -0.0706 -0.4463 +58790TIP3 H187977 4.757 10.936 14.728 -2.8919 -0.2341 0.9342 +58790TIP3 H287978 4.728 10.793 14.768 -0.2788 -0.5880 1.7721 +58791TIP3 OH287979 2.221 0.194 14.811 0.7432 0.1356 0.1934 +58791TIP3 H187980 2.218 0.112 14.761 1.8488 1.8813 -3.0132 +58791TIP3 H287981 2.292 0.180 14.874 1.4471 -1.1126 -0.8246 +58792TIP3 OH287982 1.966 6.034 14.161 -0.1627 -0.7263 0.2032 +58792TIP3 H187983 1.916 5.954 14.175 0.5913 -1.4403 -0.9480 +58792TIP3 H287984 1.927 6.098 14.220 -1.2678 -1.7351 0.6058 +58793TIP3 OH287985 0.838 0.280 10.394 -0.3596 -0.1749 -0.4278 +58793TIP3 H187986 0.866 0.289 10.303 1.1829 -0.4031 -0.0087 +58793TIP3 H287987 0.859 0.189 10.417 2.0216 0.6067 0.9585 +58794TIP3 OH287988 11.266 9.529 16.244 -0.5436 -0.1238 -0.3622 +58794TIP3 H187989 11.307 9.581 16.176 -1.2152 -1.2813 -1.7057 +58794TIP3 H287990 11.286 9.438 16.220 -0.5855 -0.5580 1.1360 +58795TIP3 OH287991 5.762 10.152 10.569 0.0761 -0.4813 -0.9023 +58795TIP3 H187992 5.765 10.182 10.479 1.9213 0.8827 -0.4479 +58795TIP3 H287993 5.851 10.125 10.589 -0.6739 -2.5557 -0.0023 +58796TIP3 OH287994 0.744 11.021 21.557 0.4545 -0.4485 0.4603 +58796TIP3 H187995 0.725 10.928 21.547 0.1516 -0.2696 -0.7814 +58796TIP3 H287996 0.682 11.051 21.624 -1.5177 -0.5592 -1.2061 +58797TIP3 OH287997 3.250 9.547 14.752 -0.4444 -0.0121 0.0197 +58797TIP3 H187998 3.220 9.514 14.837 1.4037 1.2945 1.2526 +58797TIP3 H287999 3.278 9.636 14.769 -0.6409 0.5275 -2.1452 +58798TIP3 OH288000 10.560 3.205 12.307 0.0177 -0.0332 0.2839 +58798TIP3 H188001 10.522 3.271 12.365 -0.8393 1.9847 -2.3536 +58798TIP3 H288002 10.652 3.231 12.297 -0.3825 1.0239 -0.9621 +58799TIP3 OH288003 10.152 3.360 14.452 0.5894 0.9709 -0.7249 +58799TIP3 H188004 10.068 3.362 14.498 1.0772 -0.2580 0.2908 +58799TIP3 H288005 10.128 3.358 14.359 -0.5204 0.3681 -0.4483 +58800TIP3 OH288006 1.897 3.501 7.183 0.0480 -0.0584 -0.3108 +58800TIP3 H188007 1.992 3.510 7.193 -0.0755 0.5721 0.4982 +58800TIP3 H288008 1.871 3.579 7.134 -0.1012 0.0090 -0.1263 +58801TIP3 OH288009 8.428 5.462 9.180 -0.6167 -0.0953 -0.1734 +58801TIP3 H188010 8.483 5.533 9.213 -0.5910 -0.6899 1.1388 +58801TIP3 H288011 8.433 5.470 9.085 -0.8337 1.8153 -0.0656 +58802TIP3 OH288012 7.732 4.453 13.705 -0.0383 0.1406 -0.4900 +58802TIP3 H188013 7.672 4.428 13.776 0.7822 0.6559 0.3978 +58802TIP3 H288014 7.679 4.444 13.625 -0.6895 -1.4103 0.0713 +58803TIP3 OH288015 5.393 8.976 10.106 0.2488 -0.5313 -0.2798 +58803TIP3 H188016 5.403 8.882 10.089 1.5459 -0.8825 1.9754 +58803TIP3 H288017 5.309 8.983 10.153 1.0529 -0.8963 1.2873 +58804TIP3 OH288018 5.281 2.615 13.636 0.3444 -0.2407 -0.2502 +58804TIP3 H188019 5.198 2.579 13.605 0.4614 -1.1684 0.4345 +58804TIP3 H288020 5.275 2.608 13.732 2.4896 -3.5497 -0.1640 +58805TIP3 OH288021 9.718 1.531 13.298 -0.4840 0.1925 -0.1571 +58805TIP3 H188022 9.642 1.488 13.258 0.7121 -1.8206 -0.4017 +58805TIP3 H288023 9.732 1.609 13.244 -2.1203 0.3967 -0.3402 +58806TIP3 OH288024 7.421 1.867 8.078 -0.4735 -0.5435 -0.0761 +58806TIP3 H188025 7.401 1.961 8.077 1.5065 -0.0257 1.9291 +58806TIP3 H288026 7.442 1.846 7.986 2.0919 1.7432 -0.1393 +58807TIP3 OH288027 2.661 4.683 12.382 -0.6062 -0.1443 -0.5657 +58807TIP3 H188028 2.711 4.637 12.315 0.9198 -0.2139 0.5822 +58807TIP3 H288029 2.650 4.619 12.453 -0.0969 0.6600 0.2582 +58808TIP3 OH288030 1.544 1.809 12.762 -0.4480 0.4508 0.1656 +58808TIP3 H188031 1.492 1.765 12.830 -0.3599 0.0236 -0.0355 +58808TIP3 H288032 1.583 1.737 12.712 0.0969 0.7695 0.1292 +58809TIP3 OH288033 7.619 7.885 9.149 -0.1980 -0.0617 -0.0262 +58809TIP3 H188034 7.624 7.892 9.244 1.8838 -0.6150 -0.0575 +58809TIP3 H288035 7.567 7.806 9.133 0.2022 -0.4722 0.6658 +58810TIP3 OH288036 10.559 11.107 8.704 0.7825 -0.3655 -0.1704 +58810TIP3 H188037 10.524 11.031 8.657 -0.3029 0.6436 -1.0516 +58810TIP3 H288038 10.646 11.120 8.666 0.8305 -0.9265 -0.2735 +58811TIP3 OH288039 9.561 10.790 15.902 -0.3239 0.1047 -0.0957 +58811TIP3 H188040 9.568 10.800 15.997 1.2068 -0.8658 -0.0785 +58811TIP3 H288041 9.482 10.738 15.889 0.0820 -0.7505 0.7441 +58812TIP3 OH288042 10.497 8.673 10.695 -0.0010 0.3489 -0.1144 +58812TIP3 H188043 10.587 8.702 10.705 0.4899 -1.2319 0.3279 +58812TIP3 H288044 10.445 8.740 10.739 0.9860 1.0997 -0.0671 +58813TIP3 OH288045 10.812 4.455 7.401 -0.2220 -0.0034 -0.6046 +58813TIP3 H188046 10.884 4.470 7.462 0.7502 2.0077 -2.1302 +58813TIP3 H288047 10.746 4.407 7.452 1.5452 -0.5655 1.2626 +58814TIP3 OH288048 8.730 9.283 14.052 -0.6227 0.0012 0.0787 +58814TIP3 H188049 8.669 9.221 14.012 -0.1957 -0.7218 0.5139 +58814TIP3 H288050 8.680 9.364 14.062 -1.3333 -0.4074 -0.0934 +58815TIP3 OH288051 0.879 11.085 11.241 -0.0461 -0.1598 -0.0658 +58815TIP3 H188052 0.904 11.057 11.153 0.8442 -1.6299 0.6152 +58815TIP3 H288053 0.784 11.074 11.244 -0.0556 -0.3078 -0.7680 +58816TIP3 OH288054 10.259 9.886 8.760 -0.7063 -0.1283 -0.3902 +58816TIP3 H188055 10.166 9.908 8.762 -0.4057 1.1877 0.8095 +58816TIP3 H288056 10.261 9.791 8.751 -2.1275 -0.0295 -2.3110 +58817TIP3 OH288057 10.433 7.672 23.393 -0.4743 0.1594 0.2270 +58817TIP3 H188058 10.369 7.610 23.427 0.7364 -1.0407 0.3935 +58817TIP3 H288059 10.478 7.625 23.323 -0.6386 1.4362 -0.7731 +58818TIP3 OH288060 7.274 11.439 8.354 -0.0961 -0.2619 -0.3412 +58818TIP3 H188061 7.230 11.446 8.269 0.4716 0.1452 -0.6073 +58818TIP3 H288062 7.333 11.364 8.343 -1.5931 -1.6113 0.4235 +58819TIP3 OH288063 8.143 7.394 14.458 -0.7309 0.2041 -0.1812 +58819TIP3 H188064 8.068 7.372 14.403 0.8940 0.8126 -2.8813 +58819TIP3 H288065 8.209 7.328 14.434 0.5930 1.5172 -0.2564 +58820TIP3 OH288066 7.245 5.642 8.426 -0.8568 -0.1005 -0.1340 +58820TIP3 H188067 7.168 5.587 8.412 -1.1015 0.3814 -0.7329 +58820TIP3 H288068 7.255 5.691 8.344 -0.0929 0.0625 0.0503 +58821TIP3 OH288069 6.778 6.617 14.795 0.4237 -0.2965 -0.1854 +58821TIP3 H188070 6.852 6.643 14.850 0.3908 -0.9593 0.1718 +58821TIP3 H288071 6.700 6.633 14.848 0.4506 -2.2138 0.5169 +58822TIP3 OH288072 4.616 5.816 0.010 -0.9309 -0.5199 0.2126 +58822TIP3 H188073 4.671 5.860 0.075 -0.9093 -0.4616 0.1545 +58822TIP3 H288074 4.646 5.726 0.010 0.4892 -0.0950 -1.2073 +58823TIP3 OH288075 9.932 7.605 8.210 -0.3426 -0.3799 -0.3027 +58823TIP3 H188076 9.914 7.512 8.217 -0.3159 -0.3007 0.9308 +58823TIP3 H288077 9.966 7.616 8.121 -4.1266 -0.9287 -2.0505 +58824TIP3 OH288078 5.208 11.218 21.177 0.0100 -0.6075 0.1989 +58824TIP3 H188079 5.264 11.272 21.233 0.3443 -0.0207 -0.6793 +58824TIP3 H288080 5.158 11.164 21.238 -3.2337 3.3213 1.4357 +58825TIP3 OH288081 1.821 3.033 10.784 0.0077 -0.0518 0.4001 +58825TIP3 H188082 1.855 3.083 10.709 -1.6938 -1.3890 -1.3748 +58825TIP3 H288083 1.786 3.100 10.843 -1.5225 0.9666 -1.5323 +58826TIP3 OH288084 10.636 5.805 12.091 -0.2390 0.0216 0.1186 +58826TIP3 H188085 10.695 5.842 12.025 -0.1958 0.4062 0.3698 +58826TIP3 H288086 10.552 5.798 12.045 -0.0939 -0.1633 -0.1232 +58827TIP3 OH288087 1.220 2.384 10.782 -0.1679 -0.0342 0.0984 +58827TIP3 H188088 1.141 2.361 10.831 1.5165 -2.0651 2.0477 +58827TIP3 H288089 1.281 2.418 10.848 1.4896 -0.9833 -0.8626 +58828TIP3 OH288090 5.293 6.297 2.558 0.0588 0.2747 0.3594 +58828TIP3 H188091 5.314 6.320 2.648 2.8229 2.6817 -0.7473 +58828TIP3 H288092 5.223 6.358 2.534 1.7553 2.1866 -0.0696 +58829TIP3 OH288093 0.989 6.354 12.439 -0.2609 -0.3934 0.0217 +58829TIP3 H188094 1.077 6.336 12.471 0.1711 -0.1060 -0.9472 +58829TIP3 H288095 0.937 6.279 12.466 0.2873 -0.5772 0.5802 +58830TIP3 OH288096 6.107 9.781 7.850 0.2244 -0.2939 0.2191 +58830TIP3 H188097 6.105 9.809 7.759 -0.0269 -1.5543 -0.1870 +58830TIP3 H288098 6.188 9.730 7.858 1.8864 2.3723 1.5411 +58831TIP3 OH288099 6.491 0.360 14.259 0.0758 -0.1065 -0.2617 +58831TIP3 H188100 6.411 0.319 14.223 0.3221 -0.0684 -0.8688 +58831TIP3 H288101 6.461 0.407 14.336 -0.1120 -2.0554 0.9309 +58832TIP3 OH288102 3.240 9.922 15.484 0.3481 -0.1325 -0.7575 +58832TIP3 H188103 3.324 9.922 15.530 0.2982 -0.0941 -0.6652 +58832TIP3 H288104 3.174 9.915 15.553 0.1966 1.7427 -0.6719 +58833TIP3 OH288105 8.607 0.934 14.877 -0.3386 -0.1598 1.0554 +58833TIP3 H188106 8.698 0.964 14.889 0.1649 -1.2657 0.1772 +58833TIP3 H288107 8.615 0.856 14.821 -1.8093 -0.4720 1.2572 +58834TIP3 OH288108 5.647 2.286 11.868 -0.1010 0.7733 0.3860 +58834TIP3 H188109 5.604 2.281 11.783 0.0838 0.9061 0.2865 +58834TIP3 H288110 5.734 2.320 11.849 -0.0794 0.8570 0.6357 +58835TIP3 OH288111 6.963 10.199 8.321 0.2338 0.1992 0.2496 +58835TIP3 H188112 6.876 10.160 8.314 1.0030 -1.9232 1.4344 +58835TIP3 H288113 6.954 10.268 8.387 -0.2892 -0.9588 1.4383 +58836TIP3 OH288114 10.859 1.082 9.069 0.1325 0.7551 0.0859 +58836TIP3 H188115 10.837 1.093 8.976 1.2367 1.0499 -0.1547 +58836TIP3 H288116 10.776 1.058 9.111 -0.6460 1.8790 -0.7570 +58837TIP3 OH288117 9.391 3.336 15.967 -0.2887 0.7221 -0.5101 +58837TIP3 H188118 9.455 3.401 15.939 -1.5043 1.4862 -1.5830 +58837TIP3 H288119 9.437 3.252 15.956 -0.0992 1.0880 -3.2455 +58838TIP3 OH288120 7.239 9.799 11.176 -0.2051 0.1720 0.1469 +58838TIP3 H188121 7.238 9.894 11.193 -2.3607 0.2039 0.0597 +58838TIP3 H288122 7.287 9.762 11.250 0.9572 1.3394 0.0150 +58839TIP3 OH288123 9.861 5.647 14.043 -0.1680 0.1178 -0.3660 +58839TIP3 H188124 9.794 5.701 14.001 -0.3874 0.0023 -0.1664 +58839TIP3 H288125 9.868 5.570 13.986 -2.4200 -1.3639 1.1816 +58840TIP3 OH288126 7.969 10.802 11.939 0.0825 0.3099 0.0146 +58840TIP3 H188127 7.920 10.876 11.903 1.9613 1.8292 0.4304 +58840TIP3 H288128 7.987 10.746 11.864 -0.5043 0.7746 -0.4832 +58841TIP3 OH288129 5.658 9.772 13.472 -0.2487 -0.0284 0.1300 +58841TIP3 H188130 5.664 9.732 13.385 0.0474 -0.3885 0.3106 +58841TIP3 H288131 5.719 9.846 13.468 -1.6937 1.1787 -0.5961 +58842TIP3 OH288132 8.667 2.044 13.836 0.5218 -0.0951 0.2481 +58842TIP3 H188133 8.589 2.089 13.870 0.6375 0.2541 0.0601 +58842TIP3 H288134 8.634 1.987 13.767 0.2444 -1.0207 1.1083 +58843TIP3 OH288135 11.156 10.294 11.330 0.4017 0.5438 -0.4993 +58843TIP3 H188136 11.074 10.278 11.377 0.3564 -0.4120 -0.8794 +58843TIP3 H288137 11.224 10.257 11.387 0.4617 0.4057 -0.6595 +58844TIP3 OH288138 8.934 3.545 13.612 -0.5387 0.9352 0.3317 +58844TIP3 H188139 8.987 3.501 13.545 1.0972 -0.2579 2.2900 +58844TIP3 H288140 8.978 3.629 13.625 0.2856 0.3892 1.1949 +58845TIP3 OH288141 11.261 5.376 13.752 -0.6107 -0.5191 -0.3485 +58845TIP3 H188142 11.203 5.431 13.700 -1.1314 -0.2575 0.4878 +58845TIP3 H288143 11.224 5.288 13.744 -1.2347 -0.3269 0.3110 +58846TIP3 OH288144 1.293 8.185 14.837 -0.3049 -0.3916 0.2199 +58846TIP3 H188145 1.317 8.197 14.745 1.0330 -1.5522 0.3757 +58846TIP3 H288146 1.327 8.098 14.859 -2.1044 -0.8585 1.3474 +58847TIP3 OH288147 3.516 1.305 13.530 -1.0276 -0.1696 0.0449 +58847TIP3 H188148 3.451 1.264 13.474 1.3220 -2.8156 -0.9922 +58847TIP3 H288149 3.486 1.287 13.619 -2.1885 -0.4869 -0.3948 +58848TIP3 OH288150 6.034 4.343 9.952 0.0158 0.4971 -0.7828 +58848TIP3 H188151 6.087 4.268 9.922 0.5424 1.2552 -1.8271 +58848TIP3 H288152 6.067 4.361 10.040 -0.1371 -0.5099 -0.5026 +58849TIP3 OH288153 5.557 7.397 11.390 0.1206 -0.0411 -0.1870 +58849TIP3 H188154 5.533 7.334 11.458 -0.4639 -0.4095 -0.7205 +58849TIP3 H288155 5.483 7.459 11.387 0.5969 0.5589 0.1933 +58850TIP3 OH288156 8.714 10.740 13.430 0.3924 -0.2379 -0.3773 +58850TIP3 H188157 8.798 10.715 13.393 0.9227 -0.3107 0.8484 +58850TIP3 H288158 8.735 10.808 13.494 -0.3276 -1.1044 0.8194 +58851TIP3 OH288159 5.987 8.545 14.391 -0.3313 0.2938 0.3344 +58851TIP3 H188160 5.990 8.640 14.384 -0.6528 0.4943 2.1845 +58851TIP3 H288161 5.912 8.519 14.339 -0.8496 1.1699 0.6291 +58852TIP3 OH288162 11.411 5.062 10.938 0.4833 0.6394 0.1075 +58852TIP3 H188163 11.430 5.110 10.858 0.4847 -1.3074 -1.1170 +58852TIP3 H288164 11.368 4.981 10.909 1.4368 -0.6342 1.9644 +58853TIP3 OH288165 4.653 6.616 14.235 -0.3462 -0.2358 0.2286 +58853TIP3 H188166 4.724 6.646 14.179 -0.5558 -1.9577 -1.0267 +58853TIP3 H288167 4.582 6.679 14.219 -0.0086 -0.0436 -0.5511 +58854TIP3 OH288168 0.673 7.132 8.359 -0.3847 -0.1729 -0.4020 +58854TIP3 H188169 0.591 7.110 8.404 0.0771 -0.1105 0.4894 +58854TIP3 H288170 0.696 7.053 8.311 -0.7783 -0.3150 -0.3655 +58855TIP3 OH288171 2.985 0.363 14.371 -0.0571 -0.0569 -0.0762 +58855TIP3 H188172 2.914 0.377 14.433 -0.4042 -2.4970 0.1812 +58855TIP3 H288173 2.945 0.377 14.285 0.2982 2.8082 0.1102 +58856TIP3 OH288174 6.615 3.220 8.108 0.0825 0.3963 0.5311 +58856TIP3 H188175 6.687 3.163 8.080 -0.3290 -0.8096 1.8165 +58856TIP3 H288176 6.658 3.293 8.153 0.6435 1.4671 -1.5982 +58857TIP3 OH288177 9.541 5.028 8.436 -0.2203 0.0004 0.2723 +58857TIP3 H188178 9.593 5.085 8.493 -1.2538 0.1977 1.0575 +58857TIP3 H288179 9.558 5.059 8.347 0.0350 0.8558 0.6184 +58858TIP3 OH288180 2.660 0.947 12.833 -0.2160 0.2059 0.4246 +58858TIP3 H188181 2.602 0.916 12.903 -0.3050 1.6112 1.0257 +58858TIP3 H288182 2.605 0.947 12.755 -0.4594 -0.2995 0.5937 +58859TIP3 OH288183 8.477 10.305 8.742 -0.1568 0.4837 -0.0184 +58859TIP3 H188184 8.450 10.260 8.661 0.6055 -0.5757 0.2990 +58859TIP3 H288185 8.408 10.370 8.757 0.3030 1.5843 -2.1957 +58860TIP3 OH288186 4.342 0.694 8.428 0.2614 0.2024 -0.6599 +58860TIP3 H188187 4.398 0.661 8.498 0.8264 1.7681 -0.3318 +58860TIP3 H288188 4.366 0.643 8.351 2.3837 1.0083 -0.6000 +58861TIP3 OH288189 2.525 0.884 23.171 -0.2991 0.0065 -0.2261 +58861TIP3 H188190 2.507 0.928 23.088 -1.5249 -0.9072 -0.4710 +58861TIP3 H288191 2.468 0.927 23.234 -1.1085 -0.8447 -0.3591 +58862TIP3 OH288192 0.063 3.472 14.574 -0.3025 -0.2720 0.0217 +58862TIP3 H188193 -0.021 3.456 14.532 -0.6414 -1.7682 1.2137 +58862TIP3 H288194 0.043 3.475 14.667 0.4467 2.9076 0.1944 +58863TIP3 OH288195 0.966 8.575 12.793 -0.3479 0.1174 0.1853 +58863TIP3 H188196 0.889 8.625 12.768 -0.4713 0.4420 1.1726 +58863TIP3 H288197 0.964 8.498 12.736 0.2132 1.5123 -1.8455 +58864TIP3 OH288198 1.914 3.205 11.980 0.1048 1.1820 -0.3794 +58864TIP3 H188199 1.933 3.289 11.939 0.9652 1.0448 -0.2880 +58864TIP3 H288200 2.000 3.164 11.991 -0.2748 0.4373 -0.1136 +58865TIP3 OH288201 9.754 4.592 13.133 0.7594 0.0426 0.7018 +58865TIP3 H188202 9.703 4.567 13.210 0.6752 0.0085 0.6352 +58865TIP3 H288203 9.690 4.632 13.074 0.3526 -2.1120 -0.3941 +58866TIP3 OH288204 3.158 11.090 15.054 0.1123 -0.2117 -0.1986 +58866TIP3 H188205 3.155 10.994 15.056 1.6714 -0.2717 0.9783 +58866TIP3 H288206 3.245 11.110 15.018 0.1787 0.7538 0.4817 +58867TIP3 OH288207 2.217 3.281 12.380 -0.7500 0.4477 -0.3695 +58867TIP3 H188208 2.143 3.239 12.424 -0.2116 -0.7939 -0.6006 +58867TIP3 H288209 2.178 3.325 12.305 -1.2067 -0.6775 -0.8178 +58868TIP3 OH288210 2.269 10.945 7.262 0.8189 -0.1118 -0.7985 +58868TIP3 H188211 2.338 10.993 7.217 0.6430 -1.5922 -2.7596 +58868TIP3 H288212 2.308 10.860 7.282 0.4496 0.0341 0.7284 +58869TIP3 OH288213 7.672 5.011 7.389 -0.4645 0.2617 -0.1583 +58869TIP3 H188214 7.637 5.073 7.453 -0.0582 -1.2454 1.6150 +58869TIP3 H288215 7.599 4.993 7.330 -1.0681 1.1609 0.2934 +58870TIP3 OH288216 9.781 8.724 1.084 0.3862 -0.1482 0.0148 +58870TIP3 H188217 9.790 8.690 1.173 -0.3118 0.0842 0.1830 +58870TIP3 H288218 9.789 8.819 1.094 2.7734 -0.2485 -0.5084 +58871TIP3 OH288219 10.246 2.081 9.256 -0.0944 -0.3710 0.5039 +58871TIP3 H188220 10.246 2.174 9.234 1.9537 -0.4157 0.1332 +58871TIP3 H288221 10.297 2.076 9.337 0.9695 -1.2756 -0.1829 +58872TIP3 OH288222 9.031 9.525 12.126 -0.2328 -0.2702 0.1149 +58872TIP3 H188223 8.987 9.609 12.140 -0.8333 -0.7585 1.3376 +58872TIP3 H288224 9.022 9.479 12.210 -0.3847 -1.7669 -0.6883 +58873TIP3 OH288225 1.713 11.074 13.862 -0.1539 0.8229 0.5192 +58873TIP3 H188226 1.728 11.164 13.892 -0.0539 0.5303 1.3733 +58873TIP3 H288227 1.631 11.048 13.905 -0.1196 0.4655 0.3745 +58874TIP3 OH288228 11.504 7.658 1.318 0.3735 -0.5248 0.2778 +58874TIP3 H188229 11.557 7.686 1.243 -0.3051 1.4246 0.4578 +58874TIP3 H288230 11.545 7.699 1.394 -1.5943 1.5343 0.3563 +58875TIP3 OH288231 4.446 3.056 12.128 0.1464 -0.0123 -0.2220 +58875TIP3 H188232 4.466 3.137 12.175 -0.5609 -0.2022 0.4302 +58875TIP3 H288233 4.434 3.083 12.037 -1.6181 0.8859 0.2283 +58876TIP3 OH288234 8.332 0.478 4.204 0.1749 -0.1268 -0.2289 +58876TIP3 H188235 8.356 0.388 4.224 -0.0619 0.2617 2.0464 +58876TIP3 H288236 8.236 0.480 4.209 0.2295 0.4823 1.0183 +58877TIP3 OH288237 3.654 0.654 12.596 0.0291 0.3812 -0.2799 +58877TIP3 H188238 3.744 0.681 12.576 0.3033 -0.2447 0.0764 +58877TIP3 H288239 3.660 0.559 12.607 -0.9332 0.1210 -1.6712 +58878TIP3 OH288240 1.578 0.986 13.859 0.1152 0.0150 -0.2431 +58878TIP3 H188241 1.663 0.992 13.902 -0.2928 0.3162 0.5405 +58878TIP3 H288242 1.586 0.910 13.801 1.0950 0.3778 -0.5943 +58879TIP3 OH288243 2.384 9.727 8.711 -0.3673 0.0753 -0.4616 +58879TIP3 H188244 2.336 9.657 8.666 -1.6551 1.4545 -1.3626 +58879TIP3 H288245 2.325 9.755 8.781 0.9037 -0.8946 1.0550 +58880TIP3 OH288246 1.863 1.287 9.223 -0.0942 0.7132 -0.4221 +58880TIP3 H188247 1.937 1.312 9.279 -0.5279 -1.6842 1.3661 +58880TIP3 H288248 1.812 1.367 9.214 1.9981 2.1155 -0.6386 +58881TIP3 OH288249 9.011 3.847 9.465 -0.3180 0.0053 0.2934 +58881TIP3 H188250 8.964 3.839 9.547 -1.1006 1.3110 0.0042 +58881TIP3 H288251 8.982 3.931 9.428 -0.2289 -0.6848 -1.4614 +58882TIP3 OH288252 3.827 10.601 16.193 -0.4573 0.0485 -0.2064 +58882TIP3 H188253 3.796 10.618 16.104 -2.1141 1.5611 0.6019 +58882TIP3 H288254 3.881 10.677 16.215 -0.0439 -0.3233 0.1006 +58883TIP3 OH288255 9.212 9.215 0.432 -0.2299 -0.3843 0.6907 +58883TIP3 H188256 9.213 9.162 0.352 -1.5708 0.9267 -0.2704 +58883TIP3 H288257 9.303 9.242 0.444 -0.1489 0.2884 -1.0584 +58884TIP3 OH288258 1.250 5.671 8.911 0.8449 -0.5108 -0.2129 +58884TIP3 H188259 1.267 5.746 8.855 0.0747 -1.1079 -1.2792 +58884TIP3 H288260 1.211 5.708 8.990 -0.1220 0.1619 -0.9904 +58885TIP3 OH288261 6.595 11.540 11.391 -0.0315 -0.4469 -0.6721 +58885TIP3 H188262 6.531 11.611 11.398 -0.8575 -1.0407 -1.8316 +58885TIP3 H288263 6.542 11.460 11.393 0.8223 -1.0231 -0.1278 +58886TIP3 OH288264 8.947 8.336 12.788 0.3222 0.4315 0.5026 +58886TIP3 H188265 8.950 8.242 12.771 -0.0293 0.3617 0.8143 +58886TIP3 H288266 8.938 8.343 12.883 0.8521 0.7910 0.5332 +58887TIP3 OH288267 11.700 11.705 14.023 0.1806 -0.2576 -0.1132 +58887TIP3 H188268 11.660 11.688 14.108 0.1034 0.5388 0.0167 +58887TIP3 H288269 11.725 11.618 13.991 1.2454 -0.4853 1.2221 +58888TIP3 OH288270 5.019 6.934 10.614 -0.6760 -0.5607 0.0749 +58888TIP3 H188271 4.979 7.020 10.599 -1.3837 -1.0212 -0.8215 +58888TIP3 H288272 4.978 6.902 10.694 -1.3505 -0.5816 -0.2695 +58889TIP3 OH288273 9.207 8.135 15.932 -0.0665 0.3521 -0.4415 +58889TIP3 H188274 9.261 8.191 15.988 -0.1182 -0.1458 0.1155 +58889TIP3 H288275 9.255 8.052 15.927 -0.8793 -0.1794 0.2534 +58890TIP3 OH288276 1.866 10.219 0.331 0.1156 -0.6303 0.2783 +58890TIP3 H188277 1.860 10.313 0.314 -0.8703 -0.5423 1.0401 +58890TIP3 H288278 1.894 10.213 0.422 0.1720 -1.0738 0.2318 +58891TIP3 OH288279 8.567 4.646 0.367 1.0648 0.3631 0.3927 +58891TIP3 H188280 8.536 4.559 0.342 0.2603 0.2467 1.7024 +58891TIP3 H288281 8.535 4.704 0.299 0.8102 -0.2310 0.0001 +58892TIP3 OH288282 9.275 8.400 14.227 0.2242 0.4604 -0.4290 +58892TIP3 H188283 9.359 8.357 14.210 -0.0898 -0.4956 0.3598 +58892TIP3 H288284 9.209 8.341 14.191 -0.3500 -0.8223 2.4236 +58893TIP3 OH288285 4.924 0.185 8.176 0.3117 -0.0185 -0.1328 +58893TIP3 H188286 4.907 0.168 8.084 -1.1854 -0.1315 0.1277 +58893TIP3 H288287 4.837 0.198 8.214 0.5134 -3.3023 1.9066 +58894TIP3 OH288288 7.785 4.452 13.153 0.4813 -0.0311 0.1143 +58894TIP3 H188289 7.696 4.480 13.173 0.4717 0.9389 -1.1780 +58894TIP3 H288290 7.776 4.359 13.131 -0.3293 0.2034 -0.6211 +58895TIP3 OH288291 4.164 4.375 12.200 -0.0131 0.3781 0.3804 +58895TIP3 H188292 4.229 4.307 12.218 0.7382 0.5936 -1.3160 +58895TIP3 H288293 4.193 4.451 12.251 0.5461 0.1833 0.3568 +58896TIP3 OH288294 10.175 5.021 13.379 0.4743 -0.3242 -0.1484 +58896TIP3 H188295 10.260 5.029 13.422 0.5857 -0.5896 -0.3173 +58896TIP3 H288296 10.160 4.926 13.373 0.4797 -0.2911 -0.7294 +58897TIP3 OH288297 7.511 4.881 11.462 -0.6588 0.0769 0.0603 +58897TIP3 H188298 7.555 4.820 11.403 0.5714 2.7808 -2.0362 +58897TIP3 H288299 7.565 4.881 11.541 0.5674 0.0475 -0.7553 +58898TIP3 OH288300 5.301 11.511 2.835 -0.0714 -0.2952 -0.8325 +58898TIP3 H188301 5.340 11.533 2.920 1.2498 -0.7519 -1.2818 +58898TIP3 H288302 5.243 11.437 2.854 0.1619 -0.3534 -0.3097 +58899TIP3 OH288303 6.293 11.357 16.350 0.1444 -0.3685 -0.4502 +58899TIP3 H188304 6.227 11.357 16.280 0.5731 -2.6220 -0.9213 +58899TIP3 H288305 6.263 11.289 16.411 2.1505 -1.6712 -0.8277 +58900TIP3 OH288306 5.788 0.912 4.003 0.4222 -0.2765 -0.8021 +58900TIP3 H188307 5.835 0.829 4.007 -1.7551 -1.5749 -0.4348 +58900TIP3 H288308 5.788 0.944 4.093 -0.4752 -0.9346 -0.5583 +58901TIP3 OH288309 10.296 10.134 9.748 -0.2273 -0.0987 -0.0695 +58901TIP3 H188310 10.229 10.127 9.816 -0.1588 -1.5725 -0.1235 +58901TIP3 H288311 10.248 10.161 9.670 -0.4631 0.6287 0.3203 +58902TIP3 OH288312 2.441 8.012 7.292 -0.2354 0.0125 -0.4945 +58902TIP3 H188313 2.492 8.030 7.371 -3.0127 2.1515 0.9784 +58902TIP3 H288314 2.377 7.946 7.318 -1.8164 1.4442 -0.5839 +58903TIP3 OH288315 0.114 0.983 14.703 -0.5899 -0.5444 0.5117 +58903TIP3 H188316 0.069 1.018 14.626 0.6299 -1.6338 -0.7724 +58903TIP3 H288317 0.122 0.889 14.684 2.0828 -0.4315 0.6778 +58904TIP3 OH288318 0.935 3.105 13.456 0.5805 -0.4755 0.5853 +58904TIP3 H188319 1.017 3.074 13.496 1.0646 0.1170 0.0713 +58904TIP3 H288320 0.892 3.154 13.525 -0.0660 -2.0184 1.3288 +58905TIP3 OH288321 10.268 2.840 11.484 -0.7524 -0.3294 -0.2063 +58905TIP3 H188322 10.207 2.840 11.558 0.0624 -0.5351 0.4878 +58905TIP3 H288323 10.310 2.754 11.487 0.4243 0.2272 0.0759 +58906TIP3 OH288324 3.870 3.782 20.304 -0.6235 0.3069 0.1313 +58906TIP3 H188325 3.931 3.781 20.377 -0.2396 -0.4258 -0.1877 +58906TIP3 H288326 3.838 3.873 20.300 1.4442 1.0576 -0.5152 +58907TIP3 OH288327 0.618 8.247 8.552 -0.2714 0.4297 0.1959 +58907TIP3 H188328 0.667 8.328 8.561 -1.5188 1.1900 0.4598 +58907TIP3 H288329 0.618 8.209 8.640 -0.8714 0.8845 0.4049 +58908TIP3 OH288330 11.129 4.694 12.503 -0.7192 0.4957 0.1877 +58908TIP3 H188331 11.101 4.684 12.594 0.8672 -0.4480 0.6041 +58908TIP3 H288332 11.058 4.744 12.462 -2.2428 -0.4786 1.5209 +58909TIP3 OH288333 11.652 3.539 7.463 -0.0722 -0.2532 -0.3938 +58909TIP3 H188334 11.673 3.608 7.399 0.3660 -0.1064 -0.0979 +58909TIP3 H288335 11.568 3.565 7.500 1.0842 1.3185 1.3026 +58910TIP3 OH288336 7.463 8.486 15.691 1.1136 -0.3367 -0.5058 +58910TIP3 H188337 7.399 8.554 15.711 1.0130 -0.5828 0.0188 +58910TIP3 H288338 7.444 8.416 15.753 1.8872 -0.4141 -0.3466 +58911TIP3 OH288339 2.521 9.693 14.857 0.2936 -0.0808 0.2913 +58911TIP3 H188340 2.533 9.598 14.857 1.2399 0.0322 -0.1323 +58911TIP3 H288341 2.426 9.705 14.850 0.2962 -0.9919 -2.4505 +58912TIP3 OH288342 2.449 0.138 13.993 0.6570 0.2855 0.5135 +58912TIP3 H188343 2.425 0.178 14.076 0.0859 -0.1352 0.5570 +58912TIP3 H288344 2.511 0.069 14.016 0.1163 -0.1627 0.6494 +58913TIP3 OH288345 0.687 0.538 10.939 -0.3744 0.5462 -0.8545 +58913TIP3 H188346 0.746 0.473 10.902 -0.6246 1.1367 -2.3628 +58913TIP3 H288347 0.627 0.560 10.867 -1.1674 1.4128 0.0408 +58914TIP3 OH288348 2.623 4.757 1.590 -0.1737 0.0064 -0.2510 +58914TIP3 H188349 2.593 4.838 1.631 -1.2473 -0.7501 0.5181 +58914TIP3 H288350 2.602 4.689 1.654 -0.9277 -1.0828 -1.6030 +58915TIP3 OH288351 2.397 6.600 14.296 0.2711 -0.4302 0.1010 +58915TIP3 H188352 2.404 6.692 14.322 -0.9930 -0.0234 -0.9169 +58915TIP3 H288353 2.310 6.574 14.326 -0.4249 -0.5264 -1.8704 +58916TIP3 OH288354 7.059 6.451 12.379 0.3541 0.0611 -0.2196 +58916TIP3 H188355 7.153 6.453 12.394 0.4894 2.0521 -1.0935 +58916TIP3 H288356 7.028 6.379 12.435 2.4909 -1.3972 -0.7871 +58917TIP3 OH288357 4.582 10.125 13.982 0.0996 0.4444 0.0097 +58917TIP3 H188358 4.669 10.147 14.014 0.1727 -2.1316 1.8106 +58917TIP3 H288359 4.531 10.206 13.995 0.7159 0.3363 4.7028 +58918TIP3 OH288360 1.739 6.540 21.010 -0.2505 -0.1219 0.3467 +58918TIP3 H188361 1.831 6.516 21.010 0.4838 2.3864 0.9628 +58918TIP3 H288362 1.725 6.586 20.927 -0.8549 -0.2292 0.3815 +58919TIP3 OH288363 5.504 7.262 15.335 -0.1514 0.0226 0.1819 +58919TIP3 H188364 5.438 7.329 15.354 0.8759 1.2320 -0.3926 +58919TIP3 H288365 5.466 7.210 15.264 -1.5273 -0.8836 1.5307 +58920TIP3 OH288366 2.411 10.651 11.172 -0.7194 0.2232 0.6472 +58920TIP3 H188367 2.489 10.608 11.206 -0.9815 0.1300 1.1303 +58920TIP3 H288368 2.405 10.734 11.221 -0.8138 0.3190 0.4757 +58921TIP3 OH288369 6.362 7.470 9.367 -0.5981 -0.3525 -0.1413 +58921TIP3 H188370 6.365 7.484 9.272 1.8753 2.0057 0.1613 +58921TIP3 H288371 6.297 7.533 9.398 -1.3165 -1.0376 -0.2301 +58922TIP3 OH288372 3.906 6.886 22.281 0.0537 -0.0179 0.4205 +58922TIP3 H188373 3.836 6.843 22.232 -0.4005 0.8545 0.2793 +58922TIP3 H288374 3.879 6.978 22.284 1.2712 0.3607 0.2177 +58923TIP3 OH288375 1.959 8.365 11.369 -0.2525 -0.3825 0.4709 +58923TIP3 H188376 1.871 8.353 11.335 -0.2787 -1.4626 0.8802 +58923TIP3 H288377 1.946 8.389 11.461 -0.1352 0.6112 0.2406 +58924TIP3 OH288378 10.897 2.065 16.236 -0.1770 0.4856 0.6776 +58924TIP3 H188379 10.884 2.129 16.167 -0.4816 0.0571 0.3356 +58924TIP3 H288380 10.810 2.049 16.272 -0.0106 0.7600 1.2107 +58925TIP3 OH288381 6.059 7.640 11.651 0.0805 0.1179 -0.2800 +58925TIP3 H188382 6.115 7.678 11.718 -0.2319 1.1030 -0.5555 +58925TIP3 H288383 6.116 7.627 11.576 0.0893 0.4910 -0.3385 +58926TIP3 OH288384 11.060 5.590 8.102 -0.0194 -0.3294 0.0003 +58926TIP3 H188385 10.986 5.558 8.154 -0.1449 -0.8637 -0.4874 +58926TIP3 H288386 11.130 5.527 8.120 0.3198 0.1760 0.4607 +58927TIP3 OH288387 4.833 4.801 21.095 0.3372 -0.2137 0.8743 +58927TIP3 H188388 4.825 4.712 21.062 1.3455 -0.1163 0.3129 +58927TIP3 H288389 4.747 4.822 21.131 0.3294 -1.7080 1.7722 +58928TIP3 OH288390 11.196 10.888 7.896 -0.2898 0.1753 0.1084 +58928TIP3 H188391 11.223 10.979 7.881 0.3889 -0.0427 -0.0424 +58928TIP3 H288392 11.181 10.853 7.809 -2.0340 0.5593 0.2192 +58929TIP3 OH288393 6.221 1.907 15.831 0.3230 -0.5321 -0.7116 +58929TIP3 H188394 6.225 1.997 15.799 0.1645 -0.0602 0.5804 +58929TIP3 H288395 6.305 1.869 15.805 0.7603 0.2537 -0.4590 +58930TIP3 OH288396 2.444 7.127 13.943 -0.2288 0.3910 -0.7364 +58930TIP3 H188397 2.515 7.072 13.976 -0.6864 0.2940 0.1250 +58930TIP3 H288398 2.367 7.070 13.943 -1.1234 1.4171 1.8773 +58931TIP3 OH288399 10.767 0.025 7.957 0.2985 -0.0261 0.1501 +58931TIP3 H188400 10.755 0.032 8.052 -1.7108 -1.7568 0.1049 +58931TIP3 H288401 10.721 -0.056 7.933 0.5002 0.5228 -2.3427 +58932TIP3 OH288402 3.324 6.845 0.124 -0.2467 0.4334 -0.1850 +58932TIP3 H188403 3.272 6.916 0.162 -2.6460 -1.4110 0.2196 +58932TIP3 H288404 3.278 6.822 0.044 0.6897 -0.4748 -0.4825 +58933TIP3 OH288405 6.164 10.438 10.932 0.0429 -0.2525 -0.2758 +58933TIP3 H188406 6.089 10.417 10.876 -0.9166 0.2658 0.7637 +58933TIP3 H288407 6.195 10.522 10.898 -0.1906 -0.2070 -0.3833 +58934TIP3 OH288408 0.365 0.190 20.835 0.0594 0.4144 0.8281 +58934TIP3 H188409 0.349 0.263 20.895 -0.7838 1.7811 -0.9577 +58934TIP3 H288410 0.409 0.230 20.760 1.2988 -1.2818 0.5821 +58935TIP3 OH288411 8.489 7.163 12.363 -0.3698 0.4970 -0.5420 +58935TIP3 H188412 8.556 7.147 12.297 -1.3452 1.1563 -1.7106 +58935TIP3 H288413 8.438 7.236 12.329 -0.9020 0.8560 0.9446 +58936TIP3 OH288414 1.100 10.096 10.846 -0.5394 0.4194 -0.7262 +58936TIP3 H188415 1.125 10.188 10.841 -0.2785 0.3629 -0.4907 +58936TIP3 H288416 1.020 10.096 10.899 -0.1024 0.4325 -0.0621 +58937TIP3 OH288417 5.159 11.381 11.230 -0.5349 -0.3444 -0.0458 +58937TIP3 H188418 5.102 11.456 11.247 -1.4373 -1.3590 1.8164 +58937TIP3 H288419 5.244 11.407 11.263 -0.9603 -0.2836 1.0403 +58938TIP3 OH288420 8.514 4.366 0.256 0.9253 -0.4044 -0.0655 +58938TIP3 H188421 8.500 4.282 0.214 -0.4883 0.0196 -0.4841 +58938TIP3 H288422 8.507 4.430 0.185 2.3875 0.0727 0.1703 +58939TIP3 OH288423 9.686 6.719 23.427 0.1432 0.3347 0.4065 +58939TIP3 H188424 9.718 6.669 23.503 0.6714 0.6551 0.3997 +58939TIP3 H288425 9.671 6.653 23.359 -1.4457 -0.1101 1.1394 +58940TIP3 OH288426 8.511 10.578 14.996 -0.4902 -0.0106 0.1062 +58940TIP3 H188427 8.451 10.596 15.069 -0.8043 0.8596 -0.3469 +58940TIP3 H288428 8.464 10.608 14.918 -0.4804 -1.6486 -0.5693 +58941TIP3 OH288429 10.244 6.859 9.917 -0.1143 -0.2678 -0.6391 +58941TIP3 H188430 10.339 6.852 9.908 -0.0381 0.1393 -0.1819 +58941TIP3 H288431 10.215 6.769 9.935 0.4441 -0.0829 1.5353 +58942TIP3 OH288432 4.570 8.199 3.167 -0.5726 -0.0631 -0.0515 +58942TIP3 H188433 4.485 8.171 3.134 0.1124 0.7275 -2.7361 +58942TIP3 H288434 4.565 8.295 3.168 0.3593 -0.0057 -0.4621 +58943TIP3 OH288435 7.158 4.912 15.940 -0.1084 -0.2568 -0.6471 +58943TIP3 H188436 7.153 4.822 15.907 0.0523 0.1342 -1.8178 +58943TIP3 H288437 7.088 4.919 16.005 -0.9936 -0.8543 -1.5083 +58944TIP3 OH288438 7.696 7.637 9.494 -0.1033 0.1362 0.2638 +58944TIP3 H188439 7.672 7.684 9.574 -1.5157 2.3722 -1.3389 +58944TIP3 H288440 7.642 7.557 9.496 -0.7338 0.5691 1.1543 +58945TIP3 OH288441 3.067 9.667 10.361 0.3343 -0.4029 -0.8138 +58945TIP3 H188442 3.093 9.613 10.436 -0.1132 -0.4064 -0.6607 +58945TIP3 H288443 3.072 9.608 10.286 -1.3176 -1.0157 -0.4883 +58946TIP3 OH288444 2.452 3.264 14.021 -0.0001 0.2960 -0.6678 +58946TIP3 H188445 2.424 3.297 14.107 -1.4751 0.0922 -1.0489 +58946TIP3 H288446 2.547 3.264 14.026 -0.0399 1.0636 0.6805 +58947TIP3 OH288447 1.131 4.160 2.310 0.2193 0.3411 -0.0207 +58947TIP3 H188448 1.174 4.133 2.391 -0.5246 -2.3174 -0.4095 +58947TIP3 H288449 1.044 4.189 2.337 -0.8315 -2.5598 0.0684 +58948TIP3 OH288450 3.114 6.489 8.711 -0.7309 0.4568 -0.3703 +58948TIP3 H188451 3.148 6.430 8.643 -0.1448 0.6236 -0.2299 +58948TIP3 H288452 3.122 6.439 8.792 0.7003 1.0698 -0.1071 +58949TIP3 OH288453 10.962 10.129 12.468 -0.5081 0.2025 0.3908 +58949TIP3 H188454 10.935 10.099 12.555 0.3666 3.6641 2.0373 +58949TIP3 H288455 10.912 10.209 12.454 0.6558 0.6505 -1.5451 +58950TIP3 OH288456 9.647 3.388 20.303 0.1167 0.4733 -0.2643 +58950TIP3 H188457 9.720 3.355 20.355 0.0762 1.9578 0.7894 +58950TIP3 H288458 9.683 3.395 20.214 1.0576 0.5471 0.1099 +58951TIP3 OH288459 10.352 6.407 2.337 -0.2776 0.0207 -0.1323 +58951TIP3 H188460 10.280 6.419 2.399 0.9072 -0.4596 1.4046 +58951TIP3 H288461 10.335 6.321 2.297 0.0373 -0.6449 1.1028 +58952TIP3 OH288462 7.575 8.531 10.811 0.3458 -0.2022 0.0505 +58952TIP3 H188463 7.592 8.626 10.808 0.1823 -0.1802 -0.2098 +58952TIP3 H288464 7.637 8.498 10.876 0.8971 -0.0252 -0.3761 +58953TIP3 OH288465 9.937 5.597 11.354 0.1244 0.5239 -0.0330 +58953TIP3 H188466 9.915 5.610 11.262 -0.1931 -0.6010 -0.1308 +58953TIP3 H288467 9.869 5.646 11.402 -2.4878 -2.4487 -0.3458 +58954TIP3 OH288468 0.321 10.296 15.784 -0.0916 -0.6356 0.0626 +58954TIP3 H188469 0.401 10.243 15.780 -0.4107 -1.3020 1.9486 +58954TIP3 H288470 0.267 10.262 15.713 1.5597 0.3627 -1.7893 +58955TIP3 OH288471 3.698 11.435 8.549 -0.2180 -0.2776 -0.1227 +58955TIP3 H188472 3.781 11.403 8.513 0.0937 1.1043 -0.6644 +58955TIP3 H288473 3.635 11.365 8.528 0.5772 -0.8467 -0.6765 +58956TIP3 OH288474 5.387 4.102 10.277 -0.3138 0.2385 -0.3778 +58956TIP3 H188475 5.345 4.063 10.200 0.5854 0.1049 -0.8112 +58956TIP3 H288476 5.371 4.040 10.347 0.0340 -0.3087 -0.7756 +58957TIP3 OH288477 3.634 9.929 1.252 -0.4205 0.0351 -0.2871 +58957TIP3 H188478 3.663 10.014 1.287 -1.8414 -0.1585 1.5543 +58957TIP3 H288479 3.643 9.869 1.327 -4.6354 -0.1889 0.2825 +58958TIP3 OH288480 4.387 9.284 10.070 0.4450 -0.4912 0.3943 +58958TIP3 H188481 4.411 9.336 10.148 -1.5194 -0.8258 1.2646 +58958TIP3 H288482 4.442 9.320 10.000 0.1799 1.8075 1.2887 +58959TIP3 OH288483 4.951 10.837 22.416 -0.2288 0.6786 -0.1223 +58959TIP3 H188484 4.995 10.757 22.388 -0.2923 -0.5522 2.9427 +58959TIP3 H288485 4.867 10.835 22.370 0.7213 0.3025 -1.9482 +58960TIP3 OH288486 5.795 1.402 12.903 -0.4413 -0.1159 0.2215 +58960TIP3 H188487 5.816 1.457 12.978 -1.4584 0.4180 0.1267 +58960TIP3 H288488 5.862 1.424 12.838 -0.2114 0.2269 0.5688 +58961TIP3 OH288489 8.226 8.913 22.167 0.6154 -0.8141 0.0641 +58961TIP3 H188490 8.247 8.977 22.236 -1.4392 -2.2167 2.1314 +58961TIP3 H288491 8.220 8.966 22.087 -0.7693 1.6275 1.6312 +58962TIP3 OH288492 6.227 7.730 10.226 0.7519 -0.3827 0.2255 +58962TIP3 H188493 6.274 7.667 10.281 0.4885 0.9867 2.1318 +58962TIP3 H288494 6.149 7.752 10.277 0.7287 1.2851 -0.4775 +58963TIP3 OH288495 4.600 9.401 9.453 -0.2122 -0.4866 0.0481 +58963TIP3 H188496 4.578 9.314 9.422 -0.3905 -0.4481 0.0713 +58963TIP3 H288497 4.521 9.453 9.439 -0.9531 -0.9085 2.3061 +58964TIP3 OH288498 4.195 5.525 11.575 -0.6097 -0.1464 0.2665 +58964TIP3 H188499 4.277 5.549 11.619 -0.4808 -0.1802 0.0454 +58964TIP3 H288500 4.155 5.608 11.552 0.7622 -0.0901 -2.2421 +58965TIP3 OH288501 9.168 9.518 0.686 0.5283 0.1913 0.6020 +58965TIP3 H188502 9.255 9.535 0.722 0.5352 0.8068 0.3073 +58965TIP3 H288503 9.109 9.534 0.760 0.5855 0.8667 0.5100 +58966TIP3 OH288504 7.552 3.841 10.334 -0.3794 0.1829 0.3980 +58966TIP3 H188505 7.646 3.838 10.352 0.0329 2.9871 -0.8186 +58966TIP3 H288506 7.512 3.863 10.418 0.2324 0.6235 0.5776 +58967TIP3 OH288507 6.433 11.414 23.524 -0.3637 0.3081 0.2085 +58967TIP3 H188508 6.453 11.507 23.514 -0.7481 0.4023 0.3203 +58967TIP3 H288509 6.468 11.374 23.444 -1.3304 0.7324 -0.4415 +58968TIP3 OH288510 9.672 2.832 9.301 -0.2018 0.0907 0.3489 +58968TIP3 H188511 9.709 2.816 9.388 0.6171 0.1991 0.0257 +58968TIP3 H288512 9.601 2.768 9.293 1.0571 -1.3498 0.2753 +58969TIP3 OH288513 2.200 4.589 2.067 -0.3176 0.3563 -0.3795 +58969TIP3 H188514 2.170 4.549 1.986 0.5019 -0.6523 -0.2024 +58969TIP3 H288515 2.121 4.629 2.104 -1.0762 -0.7070 -0.7911 +58970TIP3 OH288516 5.988 9.714 10.741 -0.4054 -0.3852 -0.9080 +58970TIP3 H188517 5.971 9.624 10.712 0.7632 -0.8655 -0.2080 +58970TIP3 H288518 6.025 9.703 10.829 -2.2563 0.9101 0.0770 +58971TIP3 OH288519 3.860 7.683 13.156 0.3438 0.1456 0.2127 +58971TIP3 H188520 3.932 7.741 13.181 -0.1120 1.1257 -0.6765 +58971TIP3 H288521 3.877 7.661 13.065 -0.7980 0.9200 -0.2208 +58972TIP3 OH288522 5.646 0.187 18.465 -0.1139 0.0758 0.1097 +58972TIP3 H188523 5.702 0.111 18.452 0.8188 0.4422 1.6918 +58972TIP3 H288524 5.668 0.246 18.392 -0.7664 -1.0713 -1.0606 +58973TIP3 OH288525 10.149 7.449 9.178 0.1269 0.7315 -0.2210 +58973TIP3 H188526 10.210 7.471 9.248 1.1672 -2.0246 -0.1330 +58973TIP3 H288527 10.180 7.498 9.102 0.7513 1.4887 0.5057 +58974TIP3 OH288528 0.125 1.848 11.844 0.4795 0.5177 -0.2336 +58974TIP3 H188529 0.174 1.880 11.919 -0.2108 1.8199 -0.2976 +58974TIP3 H288530 0.143 1.913 11.775 -1.7183 1.3694 -0.0891 +58975TIP3 OH288531 9.285 8.065 9.525 -0.4491 0.9305 -0.1975 +58975TIP3 H188532 9.294 8.101 9.613 1.6065 0.5139 -0.1883 +58975TIP3 H288533 9.324 8.131 9.468 2.0712 -0.5245 -0.3167 +58976TIP3 OH288534 7.778 6.121 9.878 -0.2181 -0.0051 0.6409 +58976TIP3 H188535 7.776 6.056 9.948 0.2972 -0.6726 0.0570 +58976TIP3 H288536 7.781 6.205 9.923 0.0083 -0.4158 1.4203 +58977TIP3 OH288537 5.460 9.572 10.238 -0.0300 -0.6884 0.1142 +58977TIP3 H188538 5.511 9.648 10.211 1.0094 -1.8319 -1.3744 +58977TIP3 H288539 5.517 9.525 10.299 -0.4367 -0.5582 0.5959 +58978TIP3 OH288540 3.878 3.431 11.764 0.2200 0.6628 0.8484 +58978TIP3 H188541 3.965 3.470 11.763 0.1967 0.9247 -2.5418 +58978TIP3 H288542 3.825 3.488 11.709 -0.8889 -1.7809 -0.8074 +58979TIP3 OH288543 9.332 9.270 12.345 -0.1596 -0.1759 0.1841 +58979TIP3 H188544 9.342 9.288 12.439 1.1618 -0.2525 0.0878 +58979TIP3 H288545 9.420 9.246 12.317 -0.6478 -0.6654 -0.9766 +58980TIP3 OH288546 10.523 8.332 9.225 -0.2115 -0.1203 -0.3287 +58980TIP3 H188547 10.507 8.257 9.168 0.8308 -0.6033 -0.0218 +58980TIP3 H288548 10.443 8.341 9.276 0.6812 -3.0776 1.9216 +58981TIP3 OH288549 6.653 0.336 8.734 -0.4390 0.5574 0.4232 +58981TIP3 H188550 6.605 0.418 8.746 -2.5522 -0.6269 0.6653 +58981TIP3 H288551 6.677 0.336 8.642 0.7451 2.0038 0.6978 +58982TIP3 OH288552 11.217 7.396 14.811 -0.4007 0.3329 0.3640 +58982TIP3 H188553 11.303 7.365 14.782 -0.4612 0.0633 0.4606 +58982TIP3 H288554 11.200 7.473 14.757 -1.3397 -1.2010 -1.6800 +58983TIP3 OH288555 0.952 3.121 2.450 0.6421 0.9312 -0.3366 +58983TIP3 H188556 0.883 3.177 2.416 0.1162 -0.0024 -0.8661 +58983TIP3 H288557 0.915 3.085 2.531 -0.3593 -1.1014 -1.5941 +58984TIP3 OH288558 2.694 3.376 20.946 -0.0498 -0.7047 -0.2518 +58984TIP3 H188559 2.612 3.326 20.940 -0.0265 -0.7511 -0.1810 +58984TIP3 H288560 2.677 3.441 21.014 0.2252 -1.1919 0.2896 +58985TIP3 OH288561 0.764 10.181 11.985 0.0327 0.5969 0.7941 +58985TIP3 H188562 0.794 10.269 11.963 1.3072 -0.1629 -0.6886 +58985TIP3 H288563 0.793 10.168 12.075 -1.1542 2.0581 1.4408 +58986TIP3 OH288564 9.026 10.613 8.469 -0.1757 0.2871 -0.2776 +58986TIP3 H188565 8.931 10.606 8.473 -0.1486 -3.6236 -2.2497 +58986TIP3 H288566 9.045 10.636 8.378 0.7768 0.2423 -0.1053 +58987TIP3 OH288567 10.202 2.241 15.501 0.3186 0.3546 -0.0006 +58987TIP3 H188568 10.248 2.242 15.585 0.4511 -0.3751 -0.0537 +58987TIP3 H288569 10.236 2.163 15.457 0.9291 1.2278 -1.1110 +58988TIP3 OH288570 7.699 6.017 11.512 -0.7091 -0.3793 0.1298 +58988TIP3 H188571 7.751 6.095 11.531 -1.7705 0.1523 1.0012 +58988TIP3 H288572 7.701 5.966 11.594 -0.8362 -0.7690 -0.1074 +58989TIP3 OH288573 3.554 10.297 10.765 -0.7049 -0.2159 -0.2380 +58989TIP3 H188574 3.522 10.347 10.840 -1.0156 1.6771 -1.5332 +58989TIP3 H288575 3.489 10.314 10.696 0.9388 0.3845 -1.7140 +58990TIP3 OH288576 6.565 0.518 11.389 0.4472 -0.7092 0.2274 +58990TIP3 H188577 6.554 0.555 11.302 1.4397 -0.1569 0.3187 +58990TIP3 H288578 6.548 0.591 11.449 -0.6020 -1.1784 0.5192 +58991TIP3 OH288579 7.750 9.937 10.008 0.4265 -0.0293 -0.0971 +58991TIP3 H188580 7.762 9.879 9.932 1.5744 0.3826 -0.2484 +58991TIP3 H288581 7.830 9.991 10.010 0.5778 -0.2571 1.5956 +58992TIP3 OH288582 4.319 1.763 13.512 -0.3554 0.1587 -0.1432 +58992TIP3 H188583 4.392 1.762 13.574 -0.7569 -0.6002 0.3419 +58992TIP3 H288584 4.358 1.790 13.429 0.9672 -2.3608 -0.4441 +58993TIP3 OH288585 6.373 2.392 14.942 -0.1029 0.1896 0.2264 +58993TIP3 H188586 6.340 2.404 15.031 0.7386 -1.8492 0.8780 +58993TIP3 H288587 6.469 2.395 14.952 0.0072 -0.6055 -0.4849 +58994TIP3 OH288588 11.247 7.665 22.887 0.4169 0.6131 -0.5240 +58994TIP3 H188589 11.195 7.716 22.825 -0.7704 -0.5364 -0.5160 +58994TIP3 H288590 11.288 7.596 22.833 -0.8699 -0.5815 -0.0312 +58995TIP3 OH288591 3.573 10.074 21.222 0.0656 0.5047 0.2822 +58995TIP3 H188592 3.572 10.152 21.168 -2.3254 -0.8850 -1.9063 +58995TIP3 H288593 3.490 10.076 21.269 0.5540 -0.1067 1.2154 +58996TIP3 OH288594 10.113 9.970 8.469 -0.0511 -0.1248 0.0211 +58996TIP3 H188595 10.030 9.990 8.426 -1.4647 -0.2217 2.4847 +58996TIP3 H288596 10.112 9.874 8.479 -0.3153 -0.0150 1.2206 +58997TIP3 OH288597 8.643 2.893 15.268 -0.3444 -0.2935 -0.1857 +58997TIP3 H188598 8.576 2.961 15.272 -0.6898 -0.6712 0.5081 +58997TIP3 H288599 8.683 2.905 15.181 -1.2281 0.0015 -0.5658 +58998TIP3 OH288600 4.582 0.862 10.956 -0.3180 -0.1805 -0.7742 +58998TIP3 H188601 4.667 0.859 10.912 1.0403 -0.9124 1.7103 +58998TIP3 H288602 4.568 0.955 10.973 0.4442 -0.1190 -0.4212 +58999TIP3 OH288603 2.832 7.483 13.432 0.1303 -0.0790 -0.3089 +58999TIP3 H188604 2.755 7.533 13.459 0.2151 -0.4337 0.6508 +58999TIP3 H288605 2.840 7.497 13.338 -0.0840 1.3726 -0.1197 +59000TIP3 OH288606 1.672 3.162 21.080 0.4025 0.2918 -0.0633 +59000TIP3 H188607 1.581 3.183 21.099 0.6586 0.3035 1.2606 +59000TIP3 H288608 1.678 3.067 21.088 1.1937 0.4883 3.5176 +59001TIP3 OH288609 6.895 6.283 15.120 -0.6193 0.3161 0.5780 +59001TIP3 H188610 6.861 6.214 15.177 -3.1412 0.9755 -0.0296 +59001TIP3 H288611 6.907 6.240 15.035 2.5203 -0.5026 1.3080 +59002TIP3 OH288612 9.709 9.891 12.627 0.4323 -0.6176 -0.0334 +59002TIP3 H188613 9.659 9.907 12.547 0.5478 0.8507 0.1545 +59002TIP3 H288614 9.785 9.841 12.599 -0.7851 -2.3598 -0.4175 +59003TIP3 OH288615 6.897 2.350 9.969 0.0672 0.3653 -0.8161 +59003TIP3 H188616 6.904 2.433 10.015 1.4427 0.4764 -1.1944 +59003TIP3 H288617 6.899 2.373 9.876 -0.2817 -0.0411 -0.9300 +59004TIP3 OH288618 4.184 5.440 8.215 0.8185 -0.5347 -0.7578 +59004TIP3 H188619 4.206 5.515 8.270 1.3644 -0.8555 -0.5284 +59004TIP3 H288620 4.266 5.417 8.172 0.7198 -1.1745 -0.6102 +59005TIP3 OH288621 10.916 1.784 12.684 0.1886 -0.1816 -0.1241 +59005TIP3 H188622 10.843 1.823 12.636 0.3170 -1.6204 -1.5873 +59005TIP3 H288623 10.993 1.804 12.629 0.5035 -0.9268 0.0435 +59006TIP3 OH288624 2.838 9.614 14.657 -0.1023 -0.3496 0.0191 +59006TIP3 H188625 2.884 9.689 14.619 -2.6201 0.9034 -0.7803 +59006TIP3 H288626 2.845 9.627 14.752 1.5979 -0.5184 -0.0560 +59007TIP3 OH288627 1.298 0.980 9.065 0.0444 0.3146 -0.0992 +59007TIP3 H188628 1.316 1.036 9.139 -3.3782 -0.1362 1.2735 +59007TIP3 H288629 1.378 0.928 9.053 1.8355 2.6305 1.0968 +59008TIP3 OH288630 10.856 9.009 14.160 0.0366 -0.2616 -0.9178 +59008TIP3 H188631 10.827 9.035 14.247 0.3964 -0.9276 -0.5898 +59008TIP3 H288632 10.942 9.050 14.150 0.1339 -0.4428 -0.8292 +59009TIP3 OH288633 8.608 7.762 10.927 -0.0513 -0.5888 -0.3417 +59009TIP3 H188634 8.651 7.794 10.847 0.8059 0.4618 0.4993 +59009TIP3 H288635 8.660 7.799 10.998 -1.2828 -0.8133 0.7168 +59010TIP3 OH288636 8.559 5.804 3.398 -1.0062 -0.5236 -0.1430 +59010TIP3 H188637 8.585 5.811 3.306 -0.4627 -0.3650 0.0206 +59010TIP3 H288638 8.473 5.760 3.395 -0.6799 -1.1511 -0.6854 +59011TIP3 OH288639 5.152 6.267 12.050 -0.4449 -0.3806 -0.2085 +59011TIP3 H188640 5.057 6.275 12.058 -0.6607 0.6319 -2.8739 +59011TIP3 H288641 5.168 6.254 11.956 2.2610 4.8309 -0.8401 +59012TIP3 OH288642 2.563 10.137 9.561 0.1604 0.2455 -0.1440 +59012TIP3 H188643 2.561 10.224 9.601 -0.3809 0.1412 0.0616 +59012TIP3 H288644 2.580 10.155 9.468 2.4157 0.4257 0.2587 +59013TIP3 OH288645 0.534 10.879 12.913 0.0855 -0.2869 0.3802 +59013TIP3 H188646 0.605 10.815 12.912 0.0922 -0.2915 1.1027 +59013TIP3 H288647 0.564 10.948 12.853 0.9362 -0.0458 1.0603 +59014TIP3 OH288648 5.703 10.880 18.026 0.0345 -0.1153 0.1535 +59014TIP3 H188649 5.726 10.795 17.988 -0.3328 -0.5265 0.8292 +59014TIP3 H288650 5.715 10.942 17.954 0.9592 -0.6363 -0.1651 +59015TIP3 OH288651 4.376 2.887 14.600 0.0516 -0.0966 0.3746 +59015TIP3 H188652 4.428 2.952 14.553 1.4299 0.1626 2.1469 +59015TIP3 H288653 4.341 2.934 14.676 0.1695 -1.1297 1.0917 +59016TIP3 OH288654 0.171 7.313 11.561 -0.0781 0.0022 0.0029 +59016TIP3 H188655 0.247 7.269 11.523 -0.8263 -0.8361 -0.5708 +59016TIP3 H288656 0.190 7.406 11.552 0.6273 -0.1961 -0.6591 +59017TIP3 OH288657 11.189 9.858 11.869 0.3357 0.3095 -0.2435 +59017TIP3 H188658 11.268 9.824 11.825 1.0196 1.0275 0.4059 +59017TIP3 H288659 11.222 9.917 11.936 -0.8183 3.6888 -2.4134 +59018TIP3 OH288660 2.971 7.194 9.881 -0.1019 0.4110 0.2552 +59018TIP3 H188661 2.966 7.109 9.925 -0.5447 2.0483 3.6724 +59018TIP3 H288662 3.035 7.243 9.933 -1.6556 2.9536 -0.1174 +59019TIP3 OH288663 0.071 9.945 14.129 0.1499 0.0192 -0.7353 +59019TIP3 H188664 0.002 10.009 14.113 -0.1164 0.0099 0.2720 +59019TIP3 H288665 0.153 9.993 14.116 -0.0505 0.3922 -0.6243 +59020TIP3 OH288666 3.345 5.027 12.711 0.0398 -0.6148 0.1215 +59020TIP3 H188667 3.380 4.948 12.669 -2.3347 -1.8407 0.2870 +59020TIP3 H288668 3.387 5.030 12.796 2.5714 0.1611 -1.0677 +59021TIP3 OH288669 6.230 7.814 12.204 0.5550 -0.2168 -0.5609 +59021TIP3 H188670 6.246 7.734 12.155 1.2768 -0.9185 0.7740 +59021TIP3 H288671 6.144 7.844 12.175 0.5156 -1.1690 -1.4604 +59022TIP3 OH288672 6.697 2.099 12.237 -0.8020 -0.0569 -0.3923 +59022TIP3 H188673 6.624 2.117 12.177 -0.3960 0.5530 -0.7219 +59022TIP3 H288674 6.663 2.034 12.298 -1.5972 0.1598 -0.5889 +59023TIP3 OH288675 9.944 8.851 8.582 -0.0018 0.2071 -0.4957 +59023TIP3 H188676 10.021 8.802 8.610 0.9782 0.4732 -2.4842 +59023TIP3 H288677 9.894 8.865 8.662 0.4326 -2.6574 0.3944 +59024TIP3 OH288678 0.934 0.350 9.637 0.4501 0.0060 0.3007 +59024TIP3 H188679 0.972 0.363 9.550 0.3922 2.4635 0.5968 +59024TIP3 H288680 1.008 0.322 9.691 0.3137 -2.5206 -0.6577 +59025TIP3 OH288681 9.696 10.579 10.710 -0.3480 0.0384 -0.1730 +59025TIP3 H188682 9.693 10.660 10.659 -0.7652 0.3388 0.3308 +59025TIP3 H288683 9.716 10.511 10.645 -0.2040 0.5102 -0.6289 +59026TIP3 OH288684 5.795 8.740 12.984 -0.1302 -0.1089 0.1432 +59026TIP3 H188685 5.714 8.773 12.946 0.0362 0.0162 -0.1106 +59026TIP3 H288686 5.860 8.808 12.963 0.0129 -0.1506 0.4486 +59027TIP3 OH288687 11.181 0.687 10.514 0.6300 -0.0813 -0.7664 +59027TIP3 H188688 11.183 0.723 10.603 0.5594 0.7709 -1.1090 +59027TIP3 H288689 11.209 0.759 10.458 1.4842 -0.8617 -1.3661 +59028TIP3 OH288690 0.413 4.317 10.312 -0.3226 -0.0923 0.0161 +59028TIP3 H188691 0.495 4.340 10.355 -1.3501 2.3899 0.8368 +59028TIP3 H288692 0.427 4.340 10.220 -0.1896 0.7140 0.2262 +59029TIP3 OH288693 1.811 8.090 12.507 -0.0833 -0.4475 0.0385 +59029TIP3 H188694 1.906 8.086 12.496 -0.0075 0.6349 0.2173 +59029TIP3 H288695 1.776 8.073 12.419 0.2945 -0.0471 -0.1879 +59030TIP3 OH288696 10.163 8.040 9.941 -0.1501 -0.3606 0.0340 +59030TIP3 H188697 10.258 8.044 9.952 -0.2523 -0.4396 1.0295 +59030TIP3 H288698 10.145 7.948 9.923 0.1827 0.0195 -2.6265 +59031TIP3 OH288699 1.873 1.305 23.275 0.1555 0.3672 0.5840 +59031TIP3 H188700 1.811 1.373 23.300 -0.2857 0.0791 0.2891 +59031TIP3 H288701 1.931 1.296 23.351 0.0907 0.9195 0.7045 +59032TIP3 OH288702 1.437 5.075 11.515 0.1893 -0.0049 -0.0593 +59032TIP3 H188703 1.346 5.054 11.491 -0.5152 1.0483 1.5406 +59032TIP3 H288704 1.477 5.102 11.432 -1.1287 0.0804 -0.7037 +59033TIP3 OH288705 3.402 10.132 10.510 0.5122 0.8376 0.5916 +59033TIP3 H188706 3.391 10.226 10.502 -1.7100 0.5999 0.3195 +59033TIP3 H288707 3.403 10.101 10.419 -4.1513 0.1685 0.5353 +59034TIP3 OH288708 1.585 9.591 12.717 0.6876 -0.1878 -0.3166 +59034TIP3 H188709 1.583 9.520 12.653 1.9011 -0.1234 -0.4587 +59034TIP3 H288710 1.658 9.646 12.689 1.0199 0.0365 0.9178 +59035TIP3 OH288711 5.742 3.669 12.550 -0.4681 -0.4572 0.0099 +59035TIP3 H188712 5.803 3.623 12.493 -0.6159 -0.6449 0.0042 +59035TIP3 H288713 5.792 3.745 12.581 -1.2144 1.2130 -2.5345 +59036TIP3 OH288714 9.020 6.378 23.485 0.8523 -0.5345 -0.2484 +59036TIP3 H188715 8.993 6.387 23.394 -0.4603 -0.8785 0.0833 +59036TIP3 H288716 9.070 6.296 23.488 -0.1196 -1.1414 -0.4400 +59037TIP3 OH288717 7.961 6.608 13.048 0.1856 -0.0375 -0.1490 +59037TIP3 H188718 7.967 6.525 13.000 -2.8394 -0.3697 -0.1495 +59037TIP3 H288719 7.968 6.675 12.980 0.9489 -0.3130 -0.3612 +59038TIP3 OH288720 8.980 6.696 19.918 0.5822 -0.3592 0.4487 +59038TIP3 H188721 9.040 6.656 19.980 -0.5494 -1.0880 1.1163 +59038TIP3 H288722 9.020 6.682 19.833 0.8885 -1.7264 0.7944 +59039TIP3 OH288723 10.694 4.923 7.360 -0.4666 0.0629 -0.1270 +59039TIP3 H188724 10.685 4.972 7.277 -0.8640 -0.2835 -0.2923 +59039TIP3 H288725 10.728 4.838 7.333 0.8881 0.4729 0.2335 +59040TIP3 OH288726 6.926 8.917 11.591 -0.2104 0.3169 0.0090 +59040TIP3 H188727 6.839 8.942 11.622 -0.0288 0.2720 0.5582 +59040TIP3 H288728 6.928 8.947 11.500 -0.6171 0.7699 0.1457 +59041TIP3 OH288729 8.601 3.896 14.740 -0.3437 -0.1008 -0.2885 +59041TIP3 H188730 8.644 3.889 14.655 -0.1890 0.0605 -0.2230 +59041TIP3 H288731 8.526 3.836 14.734 0.2746 -0.8951 -0.1580 +59042TIP3 OH288732 2.902 1.361 2.715 -0.1429 -0.5465 -0.0453 +59042TIP3 H188733 2.936 1.311 2.640 -2.2346 -1.0983 -0.6937 +59042TIP3 H288734 2.855 1.296 2.767 -0.6609 0.2589 0.5075 +59043TIP3 OH288735 2.624 3.903 8.554 -0.7378 -0.0940 0.4855 +59043TIP3 H188736 2.657 3.830 8.500 -1.7092 0.5596 -1.0763 +59043TIP3 H288737 2.703 3.950 8.581 -0.1939 -0.5911 -0.1745 +59044TIP3 OH288738 1.495 6.437 13.295 -0.0736 -0.1143 -0.3429 +59044TIP3 H188739 1.536 6.501 13.353 0.4205 -0.8679 0.1619 +59044TIP3 H288740 1.569 6.399 13.246 -0.4762 0.5070 -1.4818 +59045TIP3 OH288741 8.626 6.515 14.438 -0.4234 0.6014 0.1514 +59045TIP3 H188742 8.598 6.604 14.417 -1.7664 0.1352 -0.0784 +59045TIP3 H288743 8.679 6.488 14.363 -0.1014 1.1623 0.1731 +59046TIP3 OH288744 9.001 7.858 15.409 -0.5097 -0.2613 -0.2089 +59046TIP3 H188745 8.949 7.781 15.432 -0.3986 -0.6693 -1.2708 +59046TIP3 H288746 9.025 7.844 15.318 1.8636 -0.3098 0.3703 +59047TIP3 OH288747 5.727 3.090 15.107 -0.0368 -0.3018 -0.6345 +59047TIP3 H188748 5.763 3.093 15.195 -1.9197 -1.4281 0.2239 +59047TIP3 H288749 5.749 3.176 15.069 1.2714 -0.0054 0.7024 +59048TIP3 OH288750 3.457 10.454 13.895 0.2757 0.2268 0.6341 +59048TIP3 H188751 3.487 10.503 13.971 1.0998 3.1464 -1.3935 +59048TIP3 H288752 3.537 10.436 13.845 -0.4688 0.6977 -0.7912 +59049TIP3 OH288753 3.277 10.899 14.861 0.1047 0.5272 0.4453 +59049TIP3 H188754 3.281 10.976 14.805 -1.5559 -0.2817 -0.8801 +59049TIP3 H288755 3.268 10.825 14.801 -0.2165 -0.5261 1.7255 +59050TIP3 OH288756 2.915 7.650 11.787 -0.4564 -0.3426 0.3411 +59050TIP3 H188757 2.954 7.611 11.866 1.4186 1.8469 0.5949 +59050TIP3 H288758 2.921 7.581 11.721 1.3781 -1.0166 1.1535 +59051TIP3 OH288759 1.401 0.334 14.516 -0.6667 -0.1846 -0.2142 +59051TIP3 H188760 1.359 0.412 14.550 -0.9019 0.0230 -0.9623 +59051TIP3 H288761 1.494 0.357 14.511 -0.7751 0.1577 -0.7149 +59052TIP3 OH288762 6.943 2.759 14.825 0.2292 0.2833 -0.6717 +59052TIP3 H188763 6.885 2.694 14.786 1.2204 -0.0788 -1.5839 +59052TIP3 H288764 6.923 2.840 14.779 -0.2359 0.3885 -0.2950 +59053TIP3 OH288765 2.790 2.117 12.372 -0.3792 -0.5870 0.0819 +59053TIP3 H188766 2.705 2.090 12.336 -0.5914 0.8239 -0.5675 +59053TIP3 H288767 2.854 2.062 12.327 -0.7165 0.5731 -1.9529 +59054TIP3 OH288768 2.574 8.711 15.594 0.2428 0.2269 0.4798 +59054TIP3 H188769 2.508 8.689 15.527 1.2548 0.0143 -0.4766 +59054TIP3 H288770 2.551 8.800 15.621 -1.7082 -0.5957 1.7439 +59055TIP3 OH288771 2.689 3.534 10.050 0.0699 -0.1291 0.4176 +59055TIP3 H188772 2.686 3.469 10.120 -1.5176 -1.1171 -0.5195 +59055TIP3 H288773 2.617 3.594 10.069 -1.8533 -1.6682 -1.4589 +59056TIP3 OH288774 7.796 1.439 14.900 0.3690 0.2757 0.0285 +59056TIP3 H188775 7.701 1.445 14.892 0.2714 -1.5892 -0.5536 +59056TIP3 H288776 7.829 1.458 14.812 0.4314 -0.6551 -0.1566 +59057TIP3 OH288777 9.555 3.057 10.138 -0.5828 0.4325 0.1785 +59057TIP3 H188778 9.502 2.994 10.089 -0.5490 0.8266 -0.3622 +59057TIP3 H288779 9.543 3.031 10.230 -0.3154 -0.5518 -0.0607 +59058TIP3 OH288780 4.975 1.875 11.840 0.1457 0.5198 -0.2853 +59058TIP3 H188781 4.953 1.906 11.752 2.2400 0.3548 -0.9321 +59058TIP3 H288782 5.006 1.953 11.886 -0.2833 0.4745 0.0885 +59059TIP3 OH288783 7.870 9.088 7.847 -0.2198 0.3254 -0.5724 +59059TIP3 H188784 7.862 9.003 7.891 -1.1822 1.6060 1.8785 +59059TIP3 H288785 7.964 9.105 7.845 0.1028 -1.2878 -2.2278 +59060TIP3 OH288786 4.053 8.279 14.494 0.1454 0.6643 0.1998 +59060TIP3 H188787 3.975 8.224 14.488 -1.7542 3.1559 0.1855 +59060TIP3 H288788 4.100 8.262 14.413 -0.9371 -0.1333 -0.2910 +59061TIP3 OH288789 0.541 9.586 13.045 -0.3788 -0.3944 0.4679 +59061TIP3 H188790 0.592 9.659 13.080 1.2806 -0.8859 -0.7876 +59061TIP3 H288791 0.449 9.611 13.059 0.1817 1.1531 1.5508 +59062TIP3 OH288792 6.898 1.222 12.320 -0.3245 -0.6265 0.2135 +59062TIP3 H188793 6.825 1.220 12.382 -1.2160 0.2168 -0.7765 +59062TIP3 H288794 6.872 1.285 12.253 0.8232 -1.1416 -0.7699 +59063TIP3 OH288795 10.551 4.554 8.470 0.0221 -0.0430 0.4221 +59063TIP3 H188796 10.534 4.519 8.558 -1.0721 0.2119 0.3220 +59063TIP3 H288797 10.622 4.500 8.437 1.3869 0.7157 1.9739 +59064TIP3 OH288798 2.921 6.948 7.303 0.0734 0.9641 0.2044 +59064TIP3 H188799 2.868 6.876 7.337 -1.6724 2.1971 0.2120 +59064TIP3 H288800 2.931 6.928 7.210 -0.1328 0.5462 0.2698 +59065TIP3 OH288801 1.166 8.945 14.605 0.1216 0.1350 0.4213 +59065TIP3 H188802 1.122 9.030 14.603 -0.4046 -0.1320 0.3450 +59065TIP3 H288803 1.255 8.964 14.574 -0.4343 0.4131 -1.1265 +59066TIP3 OH288804 9.987 0.277 15.351 -0.1879 -0.4414 -0.5371 +59066TIP3 H188805 10.005 0.310 15.438 1.2646 -0.6406 -0.7342 +59066TIP3 H288806 9.989 0.354 15.295 -2.0054 -0.1820 -0.3125 +59067TIP3 OH288807 6.101 1.035 9.978 -0.2155 -0.0515 0.1705 +59067TIP3 H188808 6.061 1.122 9.971 0.8728 0.5257 0.8484 +59067TIP3 H288809 6.043 0.986 10.037 -0.8117 0.2241 -0.1841 +59068TIP3 OH288810 6.235 9.738 8.873 -0.3892 0.1119 -0.3686 +59068TIP3 H188811 6.207 9.790 8.798 -0.5558 -1.1836 -1.2229 +59068TIP3 H288812 6.165 9.673 8.885 0.4095 -0.7250 -0.1229 +59069TIP3 OH288813 11.146 4.982 10.528 0.9640 0.0724 -0.1143 +59069TIP3 H188814 11.217 4.932 10.488 1.4106 2.2255 -2.2426 +59069TIP3 H288815 11.066 4.940 10.496 1.2731 -0.9997 0.4819 +59070TIP3 OH288816 2.916 10.988 14.353 0.0900 0.3800 -0.0739 +59070TIP3 H188817 2.897 10.931 14.428 0.8978 -0.5047 -0.5220 +59070TIP3 H288818 2.967 11.060 14.391 1.1184 -0.4311 0.1397 +59071TIP3 OH288819 9.249 6.205 9.159 0.1805 0.5991 0.2071 +59071TIP3 H188820 9.233 6.210 9.254 -0.0398 -1.9797 0.3768 +59071TIP3 H288821 9.163 6.189 9.121 -0.0957 3.6692 -0.7443 +59072TIP3 OH288822 6.091 3.102 8.660 0.5406 -0.4918 0.0104 +59072TIP3 H188823 6.052 3.188 8.675 -0.0514 -0.2397 -2.5055 +59072TIP3 H288824 6.152 3.090 8.732 0.1424 1.7406 0.7910 +59073TIP3 OH288825 1.701 5.140 9.786 -0.4930 -0.4972 0.3544 +59073TIP3 H188826 1.738 5.143 9.874 0.9481 -1.4180 -0.1747 +59073TIP3 H288827 1.612 5.109 9.799 -0.5248 0.0434 1.5454 +59074TIP3 OH288828 10.132 4.748 9.239 -0.0171 0.2799 -0.1120 +59074TIP3 H188829 10.191 4.728 9.312 -1.1221 0.1500 0.7916 +59074TIP3 H288830 10.173 4.821 9.194 1.6904 -0.8988 -0.5689 +59075TIP3 OH288831 3.194 2.707 2.408 -0.6796 0.5003 0.8544 +59075TIP3 H188832 3.195 2.785 2.351 0.9178 0.1575 0.3688 +59075TIP3 H288833 3.239 2.735 2.488 0.5373 -0.0895 0.4014 +59076TIP3 OH288834 4.334 4.684 11.348 -0.1309 -0.2825 0.3320 +59076TIP3 H188835 4.403 4.641 11.396 0.4530 0.1742 -0.0833 +59076TIP3 H288836 4.330 4.772 11.386 -0.3481 -0.2411 0.2167 +59077TIP3 OH288837 7.368 3.820 8.312 -0.0096 0.2244 0.1298 +59077TIP3 H188838 7.400 3.730 8.302 0.6513 0.3002 1.3536 +59077TIP3 H288839 7.434 3.874 8.268 1.3295 0.3278 2.1066 +59078TIP3 OH288840 0.711 11.112 12.471 0.4917 0.3341 0.3490 +59078TIP3 H188841 0.672 11.071 12.394 -0.0920 -0.3673 1.0051 +59078TIP3 H288842 0.666 11.195 12.480 0.6251 0.4583 -0.1162 +59079TIP3 OH288843 5.274 2.731 12.031 -0.5200 0.4900 0.1688 +59079TIP3 H188844 5.242 2.740 11.941 -1.2116 -2.9797 -0.0598 +59079TIP3 H288845 5.356 2.781 12.033 -0.5055 0.6780 -2.3537 +59080TIP3 OH288846 1.446 1.227 11.192 0.0533 0.2395 -0.4431 +59080TIP3 H188847 1.528 1.184 11.167 -0.3030 -0.3847 -0.5689 +59080TIP3 H288848 1.390 1.221 11.114 -0.2717 0.2614 -0.2156 +59081TIP3 OH288849 6.107 4.710 8.373 -0.5507 0.4460 0.2838 +59081TIP3 H188850 6.168 4.682 8.304 -2.1535 -0.4329 -0.8295 +59081TIP3 H288851 6.116 4.806 8.374 -0.6517 0.5143 -1.3414 +59082TIP3 OH288852 10.583 4.002 10.264 -0.4297 -0.1158 -0.0143 +59082TIP3 H188853 10.613 3.911 10.257 -2.5436 -0.9207 0.5877 +59082TIP3 H288854 10.581 4.033 10.173 1.5562 -0.1755 -0.1309 +59083TIP3 OH288855 0.657 2.101 10.798 0.3300 0.1050 -0.5732 +59083TIP3 H188856 0.699 2.020 10.827 0.2970 -0.5702 -2.3240 +59083TIP3 H288857 0.730 2.161 10.783 0.3252 0.6246 1.2644 +59084TIP3 OH288858 9.603 7.712 21.230 0.7398 -0.3161 -0.4750 +59084TIP3 H188859 9.671 7.713 21.162 -0.1939 1.5314 -1.4716 +59084TIP3 H288860 9.550 7.635 21.210 1.5390 -0.8033 -0.7375 +59085TIP3 OH288861 10.061 0.555 13.493 -0.5383 0.1504 -0.2811 +59085TIP3 H188862 10.156 0.557 13.480 -0.5916 0.1732 -0.6709 +59085TIP3 H288863 10.050 0.576 13.586 -0.3413 4.5129 -1.0396 +59086TIP3 OH288864 6.037 8.674 12.387 0.1950 -0.1123 0.1721 +59086TIP3 H188865 6.108 8.616 12.360 0.4912 -0.3807 1.4721 +59086TIP3 H288866 6.082 8.753 12.420 -0.0986 -0.2414 0.8970 +59087TIP3 OH288867 10.422 4.854 9.166 -0.1308 0.4472 -0.3827 +59087TIP3 H188868 10.427 4.797 9.243 0.5710 -1.6905 -1.9078 +59087TIP3 H288869 10.510 4.890 9.157 0.1013 -0.2093 -0.8071 +59088TIP3 OH288870 7.187 11.647 22.176 0.0825 -0.5270 -0.5979 +59088TIP3 H188871 7.208 11.571 22.121 2.6468 -0.3537 0.0307 +59088TIP3 H288872 7.252 11.645 22.246 -1.3896 0.8349 0.8891 +59089TIP3 OH288873 1.582 0.607 15.261 -0.4492 0.3891 0.7179 +59089TIP3 H188874 1.531 0.527 15.259 -1.5175 1.0373 -1.8536 +59089TIP3 H288875 1.628 0.608 15.178 -0.7184 2.5879 0.5364 +59090TIP3 OH288876 7.110 10.042 1.249 0.4288 0.2160 -0.0226 +59090TIP3 H188877 7.185 9.992 1.280 1.7033 0.8727 -1.9093 +59090TIP3 H288878 7.051 9.976 1.212 -0.3208 -0.3792 2.0661 +59091TIP3 OH288879 8.454 1.271 11.914 -0.6190 -0.3068 0.6289 +59091TIP3 H188880 8.397 1.195 11.902 -0.6409 -0.2807 0.5754 +59091TIP3 H288881 8.430 1.331 11.844 0.2076 -0.7504 -0.0657 +59092TIP3 OH288882 1.243 4.449 9.020 0.1121 -0.3310 0.3278 +59092TIP3 H188883 1.215 4.531 9.060 -0.2931 -1.4556 2.5270 +59092TIP3 H288884 1.222 4.459 8.927 -1.1033 1.5642 0.7520 +59093TIP3 OH288885 7.467 7.710 15.182 0.0368 -0.9111 -0.3188 +59093TIP3 H188886 7.537 7.774 15.167 1.0601 -2.1130 -0.8648 +59093TIP3 H288887 7.445 7.720 15.275 0.7325 -0.3269 -0.2066 +59094TIP3 OH288888 5.178 9.654 10.585 -0.1586 0.3266 0.4342 +59094TIP3 H188889 5.254 9.629 10.638 0.5180 2.0239 0.3069 +59094TIP3 H288890 5.192 9.610 10.501 1.1879 1.3417 0.0911 +59095TIP3 OH288891 4.838 7.377 8.163 0.3229 0.4764 0.1920 +59095TIP3 H188892 4.798 7.464 8.163 -0.9194 -0.0182 2.5751 +59095TIP3 H288893 4.775 7.322 8.116 0.2844 0.5429 0.1649 +59096TIP3 OH288894 9.007 10.320 8.843 0.0049 0.1999 -0.3637 +59096TIP3 H188895 8.942 10.254 8.870 0.1559 -0.4141 -1.4540 +59096TIP3 H288896 9.001 10.322 8.748 0.4876 1.2880 -0.3782 +59097TIP3 OH288897 0.379 8.308 2.172 -0.4884 -0.2804 0.4680 +59097TIP3 H188898 0.391 8.398 2.202 0.6344 -1.1113 2.7751 +59097TIP3 H288899 0.343 8.262 2.249 1.3804 -2.3034 0.2174 +59098TIP3 OH288900 0.960 1.226 9.893 -0.5997 0.0247 -0.0719 +59098TIP3 H188901 0.963 1.147 9.838 -0.3956 2.1351 -3.3530 +59098TIP3 H288902 1.038 1.219 9.948 1.1051 -0.7574 -2.3936 +59099TIP3 OH288903 8.964 11.221 8.809 0.6769 0.2738 0.1411 +59099TIP3 H188904 8.967 11.298 8.865 1.9845 0.4137 -0.0904 +59099TIP3 H288905 9.053 11.212 8.775 0.0124 -0.0439 -1.6142 +59100TIP3 OH288906 4.266 8.835 15.502 0.1956 -0.0580 0.2100 +59100TIP3 H188907 4.246 8.929 15.506 -0.0998 -0.1597 1.1200 +59100TIP3 H288908 4.322 8.819 15.577 1.8394 -0.2557 -0.9867 +59101TIP3 OH288909 8.166 11.654 9.228 -0.8034 -0.2083 0.1295 +59101TIP3 H188910 8.244 11.600 9.210 0.1328 0.6795 1.3349 +59101TIP3 H288911 8.126 11.612 9.305 0.0445 0.8908 1.2003 +59102TIP3 OH288912 2.256 0.428 10.749 -0.3747 -0.4419 -0.2180 +59102TIP3 H188913 2.168 0.406 10.778 -0.6407 -0.1931 -0.8401 +59102TIP3 H288914 2.259 0.400 10.658 0.5609 -1.5139 0.1115 +59103TIP3 OH288915 0.075 3.344 10.158 0.8180 -0.2222 0.0579 +59103TIP3 H188916 0.096 3.381 10.244 0.8692 0.3624 -0.2038 +59103TIP3 H288917 -0.014 3.312 10.166 -0.0017 1.8224 -0.3103 +59104TIP3 OH288918 2.223 9.056 4.003 -0.0176 0.0546 0.2935 +59104TIP3 H188919 2.215 9.113 3.926 -3.2801 -0.2028 0.3032 +59104TIP3 H288920 2.162 8.984 3.985 1.4924 -1.6767 1.7829 +59105TIP3 OH288921 3.801 4.028 20.718 0.0662 0.1230 1.1121 +59105TIP3 H188922 3.806 4.122 20.707 2.4805 0.0460 1.0334 +59105TIP3 H288923 3.735 3.999 20.655 1.8027 1.4193 -1.4331 +59106TIP3 OH288924 8.109 0.138 12.313 0.0244 -0.2677 -0.0345 +59106TIP3 H188925 8.154 0.090 12.383 0.3620 -1.6304 -1.1378 +59106TIP3 H288926 8.113 0.230 12.341 3.9393 -0.2022 -0.2184 +59107TIP3 OH288927 7.146 4.661 12.985 -0.4372 -0.5374 0.7484 +59107TIP3 H188928 7.100 4.742 12.962 1.6161 0.4335 -0.2058 +59107TIP3 H288929 7.078 4.594 12.984 -1.8573 0.8404 -0.4584 +59108TIP3 OH288930 10.892 3.047 8.656 0.0153 0.0229 0.4290 +59108TIP3 H188931 10.864 3.124 8.705 1.5236 0.0219 1.3460 +59108TIP3 H288932 10.958 3.080 8.596 -0.9758 -0.1885 -0.8257 +59109TIP3 OH288933 10.721 6.698 13.469 -0.5364 0.3937 0.3945 +59109TIP3 H188934 10.700 6.763 13.401 -4.0226 -2.6882 -1.8096 +59109TIP3 H288935 10.642 6.692 13.522 0.9074 0.1996 2.6398 +59110TIP3 OH288936 10.644 8.289 12.691 0.0629 0.4477 -0.5510 +59110TIP3 H188937 10.723 8.308 12.741 0.6107 -1.3434 -0.6479 +59110TIP3 H288938 10.573 8.332 12.739 0.8596 0.5624 0.5471 +59111TIP3 OH288939 3.827 9.529 11.745 0.2033 -0.0122 -0.1156 +59111TIP3 H188940 3.865 9.460 11.800 2.4026 0.8826 -0.4376 +59111TIP3 H288941 3.901 9.570 11.702 -1.2577 0.9550 -1.8806 +59112TIP3 OH288942 11.527 5.505 22.745 0.8068 0.0216 -0.4010 +59112TIP3 H188943 11.545 5.444 22.673 2.2924 -0.4067 0.2833 +59112TIP3 H288944 11.504 5.587 22.702 0.3237 -0.5986 -1.3538 +59113TIP3 OH288945 2.224 8.256 8.672 -0.5787 -0.0312 -0.2647 +59113TIP3 H188946 2.302 8.301 8.704 -0.4311 -0.2755 -0.2766 +59113TIP3 H288947 2.205 8.299 8.589 -1.7297 1.4878 0.7344 +59114TIP3 OH288948 0.838 6.765 20.327 -0.0184 -0.2584 0.4242 +59114TIP3 H188949 0.818 6.718 20.246 0.3301 -0.6604 0.5650 +59114TIP3 H288950 0.878 6.847 20.298 -1.6608 0.4892 0.1450 +59115TIP3 OH288951 4.250 7.855 14.611 0.6283 0.8122 0.4138 +59115TIP3 H188952 4.298 7.773 14.617 -1.0596 -0.1937 0.7330 +59115TIP3 H288953 4.306 7.912 14.558 1.2962 -0.9529 -0.8910 +59116TIP3 OH288954 10.290 1.153 10.566 -0.1832 -0.0258 -0.1093 +59116TIP3 H188955 10.228 1.226 10.562 -0.2974 -0.0521 0.9528 +59116TIP3 H288956 10.375 1.195 10.574 -0.2845 0.0031 0.9311 +59117TIP3 OH288957 7.787 5.027 9.113 -0.5992 -0.1145 0.2053 +59117TIP3 H188958 7.748 5.004 9.029 -2.0340 0.6045 0.6321 +59117TIP3 H288959 7.726 5.090 9.151 -0.1158 -0.6026 1.8976 +59118TIP3 OH288960 1.383 5.374 10.748 -0.1243 -0.3174 0.4043 +59118TIP3 H188961 1.470 5.388 10.784 0.9791 1.9153 -2.7133 +59118TIP3 H288962 1.326 5.432 10.798 0.6210 -0.0191 0.9114 +59119TIP3 OH288963 8.185 9.924 9.478 0.4160 0.0192 0.2874 +59119TIP3 H188964 8.094 9.898 9.494 0.4869 0.2356 1.0827 +59119TIP3 H288965 8.236 9.849 9.506 0.5800 0.6731 1.8428 +59120TIP3 OH288966 6.042 11.586 0.942 -0.0720 0.6218 0.0995 +59120TIP3 H188967 6.031 11.623 1.030 -0.3525 2.0937 -0.5177 +59120TIP3 H288968 5.990 11.505 0.944 -0.1655 0.6890 1.2513 +59121TIP3 OH288969 6.732 1.769 15.180 0.0076 -0.1559 0.3348 +59121TIP3 H188970 6.791 1.748 15.108 0.4109 0.5781 0.4405 +59121TIP3 H288971 6.655 1.714 15.166 -0.2374 0.5099 -1.0805 +59122TIP3 OH288972 3.458 0.930 13.460 -0.1838 0.1335 -0.2329 +59122TIP3 H188973 3.420 0.858 13.408 0.8601 -0.8895 0.3755 +59122TIP3 H288974 3.430 0.912 13.549 0.4583 0.2262 -0.0087 +59123TIP3 OH288975 5.565 4.666 12.298 0.0817 -0.2603 -0.5072 +59123TIP3 H188976 5.613 4.742 12.329 1.5764 -1.4793 0.2881 +59123TIP3 H288977 5.474 4.683 12.323 0.8582 -0.1587 2.6231 +59124TIP3 OH288978 3.991 6.495 10.955 0.4344 -0.1180 -0.0269 +59124TIP3 H188979 4.026 6.486 10.866 -0.1475 1.6618 -0.4816 +59124TIP3 H288980 4.053 6.552 10.999 0.6838 -0.9420 0.7193 +59125TIP3 OH288981 10.611 4.322 13.457 0.6690 0.0202 -0.0298 +59125TIP3 H188982 10.600 4.354 13.368 1.4360 1.3375 0.3250 +59125TIP3 H288983 10.678 4.254 13.449 0.3095 -0.2812 -0.5344 +59126TIP3 OH288984 3.558 6.645 9.555 -0.0060 -0.3189 0.0767 +59126TIP3 H188985 3.483 6.642 9.496 -0.9089 -0.1818 1.1727 +59126TIP3 H288986 3.550 6.730 9.599 0.5740 -0.4710 0.4811 +59127TIP3 OH288987 9.504 0.093 12.240 0.4621 -0.0764 -0.2344 +59127TIP3 H188988 9.421 0.094 12.288 0.6432 -0.4831 0.0936 +59127TIP3 H288989 9.482 0.130 12.155 0.0873 0.4587 0.0838 +59128TIP3 OH288990 0.971 5.545 20.054 0.3014 0.1198 -0.5671 +59128TIP3 H188991 0.885 5.581 20.028 1.2259 2.6808 -0.3666 +59128TIP3 H288992 0.990 5.480 19.986 -2.2727 -1.4007 0.0197 +59129TIP3 OH288993 10.577 2.766 12.488 -0.3430 -0.1853 0.1816 +59129TIP3 H188994 10.517 2.833 12.457 0.3208 -0.2626 -1.4129 +59129TIP3 H288995 10.549 2.686 12.443 -0.5608 -0.7843 1.3467 +59130TIP3 OH288996 10.848 5.618 11.219 -0.1755 -0.0028 -0.4430 +59130TIP3 H188997 10.913 5.597 11.152 -0.5419 -2.0266 -0.2071 +59130TIP3 H288998 10.777 5.662 11.170 1.0035 1.6149 -0.7972 +59131TIP3 OH288999 1.158 0.165 9.355 0.6460 0.0907 0.1578 +59131TIP3 H189000 1.187 0.246 9.314 0.6047 0.3121 0.5551 +59131TIP3 H289001 1.209 0.096 9.312 -0.0658 0.2145 -0.9080 +59132TIP3 OH289002 2.176 0.617 1.006 0.3766 -0.7593 0.2999 +59132TIP3 H189003 2.220 0.676 0.945 1.2789 -0.6419 1.0232 +59132TIP3 H289004 2.156 0.539 0.954 -3.1769 1.0476 -1.3659 +59133TIP3 OH289005 1.434 4.397 13.416 -0.6182 0.1884 0.9659 +59133TIP3 H189006 1.382 4.470 13.383 1.2870 1.1545 -0.0870 +59133TIP3 H289007 1.481 4.365 13.339 0.2387 -0.7212 1.8463 +59134TIP3 OH289008 8.308 8.050 8.684 0.6054 0.1021 -0.5513 +59134TIP3 H189009 8.250 7.980 8.714 0.2600 0.0063 -1.4050 +59134TIP3 H289010 8.374 8.058 8.753 -0.4991 0.3159 0.5303 +59135TIP3 OH289011 3.392 2.638 9.396 0.1459 -0.5041 -0.0410 +59135TIP3 H189012 3.444 2.702 9.348 0.4638 -0.6504 0.1080 +59135TIP3 H289013 3.443 2.557 9.393 -0.2961 -0.7788 -0.3030 +59136TIP3 OH289014 10.425 6.443 0.599 0.7658 0.6235 0.0132 +59136TIP3 H189015 10.472 6.444 0.683 0.1926 -0.5400 0.3649 +59136TIP3 H289016 10.345 6.492 0.616 -1.8451 -3.7247 1.7291 +59137TIP3 OH289017 3.622 4.590 9.981 -0.0844 -0.1204 0.1866 +59137TIP3 H189018 3.676 4.519 9.947 1.3734 1.4044 -0.8358 +59137TIP3 H289019 3.646 4.666 9.928 -3.2464 0.6839 -0.3139 +59138TIP3 OH289020 10.606 5.433 13.903 0.1568 0.4354 0.3237 +59138TIP3 H189021 10.642 5.510 13.859 1.1779 -1.0791 -1.7007 +59138TIP3 H289022 10.631 5.360 13.846 -1.7785 -1.2796 1.5308 +59139TIP3 OH289023 10.809 3.739 9.319 -0.2198 -0.4956 0.4309 +59139TIP3 H189024 10.893 3.727 9.363 0.6330 0.0642 -0.9673 +59139TIP3 H289025 10.758 3.793 9.379 0.8572 0.1358 0.8115 +59140TIP3 OH289026 9.539 10.899 13.913 0.0444 0.4394 -0.0934 +59140TIP3 H189027 9.624 10.868 13.946 -0.2307 0.1441 0.3610 +59140TIP3 H289028 9.521 10.979 13.963 -1.1920 -0.9378 1.8392 +59141TIP3 OH289029 11.647 1.247 3.350 0.6077 -0.2464 -0.4595 +59141TIP3 H189030 11.703 1.192 3.405 0.6787 1.3652 1.1714 +59141TIP3 H289031 11.582 1.283 3.410 0.7024 1.6125 -1.4012 +59142TIP3 OH289032 7.421 4.756 14.878 0.0814 0.0132 -0.1026 +59142TIP3 H189033 7.462 4.708 14.950 -0.5100 -0.1632 0.1242 +59142TIP3 H289034 7.345 4.703 14.854 -1.4661 1.5233 1.1479 +59143TIP3 OH289035 0.182 10.299 14.182 0.2614 0.0737 -0.8393 +59143TIP3 H189036 0.227 10.371 14.227 -0.5903 0.5100 -0.6696 +59143TIP3 H289037 0.253 10.245 14.147 0.9142 0.8606 -0.7601 +59144TIP3 OH289038 10.540 2.096 14.370 0.5330 0.5200 -0.1478 +59144TIP3 H189039 10.448 2.123 14.369 -0.1090 -1.4155 1.0095 +59144TIP3 H289040 10.558 2.068 14.281 -0.3382 -0.0599 -0.1527 +59145TIP3 OH289041 2.847 2.061 11.607 -0.2354 -0.1689 0.3748 +59145TIP3 H189042 2.753 2.040 11.610 -1.2431 3.5152 -0.2234 +59145TIP3 H289043 2.882 2.021 11.686 -2.2754 -1.7451 0.5814 +59146TIP3 OH289044 0.954 8.936 22.711 -0.3407 -0.2891 -0.1889 +59146TIP3 H189045 0.906 9.006 22.755 -0.5812 -0.1560 -0.6640 +59146TIP3 H289046 0.955 8.864 22.775 -0.4733 -0.0134 0.1284 +59147TIP3 OH289047 4.960 8.389 9.780 -0.1818 0.2169 0.0319 +59147TIP3 H189048 4.969 8.421 9.691 0.5281 2.1137 0.7383 +59147TIP3 H289049 4.913 8.458 9.826 1.8596 0.5611 1.7550 +59148TIP3 OH289050 2.001 3.121 19.740 0.1877 0.5020 0.0887 +59148TIP3 H189051 2.031 3.148 19.827 1.2516 -1.2893 0.3279 +59148TIP3 H289052 1.917 3.078 19.756 1.4678 -2.0004 0.6652 +59149TIP3 OH289053 10.777 4.188 8.546 -0.4750 0.2080 0.2402 +59149TIP3 H189054 10.872 4.189 8.557 -0.5352 -1.1599 1.1493 +59149TIP3 H289055 10.743 4.200 8.634 -1.0960 -1.6160 0.2960 +59150TIP3 OH289056 2.172 3.601 10.488 0.1089 -0.2788 -0.0100 +59150TIP3 H189057 2.155 3.655 10.565 0.2067 0.9428 -0.8207 +59150TIP3 H289058 2.232 3.533 10.519 2.9133 2.1559 0.2792 +59151TIP3 OH289059 1.578 7.763 7.822 -0.0286 0.1485 0.1177 +59151TIP3 H189060 1.574 7.741 7.915 1.0669 -2.2028 -0.3167 +59151TIP3 H289061 1.501 7.817 7.807 -1.3240 -1.0520 1.9870 +59152TIP3 OH289062 2.100 4.777 1.163 0.3866 0.1707 -0.0439 +59152TIP3 H189063 2.121 4.777 1.257 -0.5852 -1.8818 0.2072 +59152TIP3 H289064 2.104 4.685 1.137 -1.0996 0.5044 -1.6128 +59153TIP3 OH289065 7.601 10.788 21.268 -0.6182 0.2733 0.3955 +59153TIP3 H189066 7.693 10.812 21.276 -1.3529 3.0149 1.6889 +59153TIP3 H289067 7.575 10.816 21.180 -0.7563 1.7783 0.8851 +59154TIP3 OH289068 1.717 8.479 13.083 -0.3920 0.4913 -0.2933 +59154TIP3 H189069 1.755 8.533 13.152 -1.0239 0.6571 -0.0635 +59154TIP3 H289070 1.762 8.506 13.003 1.3580 -0.6932 0.2437 +59155TIP3 OH289071 3.666 3.285 12.258 0.4155 0.0751 -0.3366 +59155TIP3 H189072 3.707 3.352 12.203 -0.8808 1.7607 0.6431 +59155TIP3 H289073 3.616 3.335 12.322 -0.6790 -1.8700 0.3887 +59156TIP3 OH289074 7.817 2.258 2.375 -0.7043 -0.0848 0.1228 +59156TIP3 H189075 7.819 2.297 2.287 -0.7409 0.1521 0.2269 +59156TIP3 H289076 7.908 2.230 2.390 -0.4770 0.7589 0.4019 +59157TIP3 OH289077 0.540 10.691 13.665 0.5153 1.0640 -0.3345 +59157TIP3 H189078 0.623 10.642 13.664 1.8826 3.1981 0.1862 +59157TIP3 H289079 0.525 10.716 13.574 0.9056 1.3537 -0.3233 +59158TIP3 OH289080 9.305 8.129 15.482 0.3927 -0.4280 -0.0880 +59158TIP3 H189081 9.376 8.114 15.420 0.2828 2.7142 -1.1396 +59158TIP3 H289082 9.232 8.159 15.428 -0.1378 1.1069 1.4013 +59159TIP3 OH289083 1.707 11.370 9.069 -0.1950 -0.4696 -0.4035 +59159TIP3 H189084 1.706 11.284 9.027 1.1089 -0.6382 -0.1393 +59159TIP3 H289085 1.666 11.356 9.154 -0.4669 -0.7025 -0.5700 +59160TIP3 OH289086 2.325 4.601 11.377 0.0991 0.0677 -0.2519 +59160TIP3 H189087 2.240 4.639 11.352 -0.1971 0.1098 0.7871 +59160TIP3 H289088 2.322 4.597 11.472 1.9267 1.5674 -0.0812 +59161TIP3 OH289089 2.709 4.793 19.275 -0.4723 0.4049 0.2003 +59161TIP3 H189090 2.670 4.711 19.244 1.2836 -1.3952 2.3732 +59161TIP3 H289091 2.778 4.812 19.212 -0.8933 0.2248 -0.3218 +59162TIP3 OH289092 5.626 9.408 12.188 0.9628 0.7549 -0.0595 +59162TIP3 H189093 5.543 9.457 12.189 -0.6263 -1.7841 0.8042 +59162TIP3 H289094 5.686 9.466 12.141 -1.2431 2.7689 -0.6405 +59163TIP3 OH289095 11.637 11.525 12.135 0.2212 0.6641 -0.6984 +59163TIP3 H189096 11.635 11.433 12.159 0.0018 0.3147 -1.9635 +59163TIP3 H289097 11.670 11.526 12.045 0.9184 1.8829 -0.4605 +59164TIP3 OH289098 3.771 0.837 23.538 0.0557 -0.2758 0.2136 +59164TIP3 H189099 3.704 0.815 23.603 -1.4569 1.8850 -0.4915 +59164TIP3 H289100 3.779 0.758 23.485 -1.2535 -0.9213 0.9120 +59165TIP3 OH289101 4.639 2.147 1.887 -0.3115 -0.7079 0.1632 +59165TIP3 H189102 4.589 2.137 1.968 -1.2164 0.5956 -0.1863 +59165TIP3 H289103 4.587 2.099 1.822 -0.2674 -0.6943 0.1185 +59166TIP3 OH289104 5.149 7.478 9.535 0.2436 0.0692 0.5024 +59166TIP3 H189105 5.166 7.390 9.499 -0.0962 -0.1081 0.7721 +59166TIP3 H289106 5.054 7.489 9.525 0.2790 0.3870 0.5201 +59167TIP3 OH289107 3.204 1.035 10.979 0.4035 -0.0072 -0.4853 +59167TIP3 H189108 3.172 1.097 11.045 3.2460 0.3139 0.7338 +59167TIP3 H289109 3.218 1.089 10.901 2.0103 0.8015 0.3008 +59168TIP3 OH289110 8.597 9.745 9.796 0.0558 0.8628 -0.0786 +59168TIP3 H189111 8.689 9.741 9.772 0.3632 2.4419 0.6998 +59168TIP3 H289112 8.596 9.731 9.891 -0.6867 -0.6931 -0.2778 +59169TIP3 OH289113 4.627 11.557 7.324 -0.4468 -0.9294 -0.2914 +59169TIP3 H189114 4.690 11.623 7.291 0.2925 -2.2293 -1.6193 +59169TIP3 H289115 4.557 11.558 7.259 -1.7841 0.4039 1.1075 +59170TIP3 OH289116 0.945 8.925 8.283 0.1743 0.3950 -0.4562 +59170TIP3 H189117 0.992 8.926 8.200 -0.1153 -0.3396 -0.6408 +59170TIP3 H289118 1.013 8.910 8.349 0.1475 -1.3568 -0.7825 +59171TIP3 OH289119 1.290 0.355 1.377 -0.1252 -0.0561 -0.4072 +59171TIP3 H189120 1.379 0.342 1.411 -0.2891 1.5404 0.7535 +59171TIP3 H289121 1.253 0.423 1.433 -2.5611 -1.5787 -0.0298 +59172TIP3 OH289122 4.928 6.690 11.931 -0.1970 -0.0786 0.2997 +59172TIP3 H189123 4.903 6.659 11.844 -0.4138 0.5965 0.1123 +59172TIP3 H289124 4.887 6.776 11.938 3.4565 1.9809 -0.7670 +59173TIP3 OH289125 4.085 4.710 19.403 -0.5330 0.6695 -0.2136 +59173TIP3 H189126 4.105 4.787 19.350 -0.5230 0.6348 -0.2586 +59173TIP3 H289127 4.032 4.655 19.345 -0.8616 0.8106 -0.0497 +59174TIP3 OH289128 0.755 10.703 12.923 -0.5914 -0.0570 0.1105 +59174TIP3 H189129 0.732 10.626 12.871 -1.3152 -1.0183 1.7476 +59174TIP3 H289130 0.847 10.690 12.947 -0.7530 -0.5211 0.5073 +59175TIP3 OH289131 10.784 3.662 21.523 -0.0292 -0.1429 0.0934 +59175TIP3 H189132 10.812 3.603 21.592 -0.5262 -1.4229 -0.7565 +59175TIP3 H289133 10.863 3.709 21.497 0.2436 0.0381 1.2034 +59176TIP3 OH289134 8.331 2.581 8.388 -0.5612 -0.1073 -0.1706 +59176TIP3 H189135 8.279 2.510 8.352 0.1702 -0.1485 -1.1895 +59176TIP3 H289136 8.314 2.578 8.482 -0.6747 -1.5288 -0.2075 +59177TIP3 OH289137 0.834 8.724 9.474 -0.2455 -0.3750 0.1236 +59177TIP3 H189138 0.918 8.744 9.514 -0.9841 -0.6568 1.8774 +59177TIP3 H289139 0.855 8.711 9.381 0.9686 3.9227 -0.4249 +59178TIP3 OH289140 6.463 5.486 8.471 -0.8702 -0.1582 0.3945 +59178TIP3 H189141 6.482 5.410 8.527 1.8358 -0.4651 -0.7616 +59178TIP3 H289142 6.460 5.449 8.382 -0.6003 0.9252 -0.0750 +59179TIP3 OH289143 4.885 7.197 19.502 0.2349 -0.4489 0.1731 +59179TIP3 H189144 4.935 7.209 19.421 1.9180 -1.8316 0.9327 +59179TIP3 H289145 4.870 7.102 19.507 -1.5664 -0.1697 0.5187 +59180TIP3 OH289146 10.515 8.218 13.127 -0.1471 -0.1984 0.7488 +59180TIP3 H189147 10.521 8.129 13.161 1.6796 -0.8839 -1.1547 +59180TIP3 H289148 10.585 8.266 13.171 1.2422 -0.7011 -0.8237 +59181TIP3 OH289149 2.078 0.490 2.112 -0.6292 0.0412 -0.1736 +59181TIP3 H189150 2.096 0.400 2.137 -1.4827 0.3433 1.7370 +59181TIP3 H289151 2.162 0.535 2.122 -0.7529 -0.0291 1.5273 +59182TIP3 OH289152 10.264 6.305 11.686 0.3945 0.5187 0.0080 +59182TIP3 H189153 10.194 6.252 11.649 -0.2182 0.8895 0.6031 +59182TIP3 H289154 10.343 6.278 11.639 0.2247 -1.3705 0.6898 +59183TIP3 OH289155 6.370 6.115 22.822 0.3081 -0.1843 0.2878 +59183TIP3 H189156 6.385 6.209 22.825 1.6729 -0.3900 0.4198 +59183TIP3 H289157 6.298 6.104 22.760 -0.2242 0.9762 0.6719 +59184TIP3 OH289158 4.985 1.894 11.227 0.3431 0.4990 -0.6144 +59184TIP3 H189159 5.076 1.890 11.197 0.6573 0.6475 0.2966 +59184TIP3 H289160 4.955 1.980 11.198 1.1516 1.3199 0.8666 +59185TIP3 OH289161 7.748 5.696 9.541 -0.0028 -0.4451 0.0872 +59185TIP3 H189162 7.718 5.731 9.457 1.5828 -0.5300 -0.5514 +59185TIP3 H289163 7.691 5.737 9.606 0.3609 1.5987 -0.8101 +59186TIP3 OH289164 2.549 10.568 14.953 -0.5941 -0.4651 0.3458 +59186TIP3 H189165 2.548 10.482 14.913 1.1089 0.1166 -1.1035 +59186TIP3 H289166 2.574 10.552 15.044 -1.5248 -1.5751 0.4213 +59187TIP3 OH289167 6.935 1.399 13.863 0.1160 0.5805 0.1475 +59187TIP3 H189168 6.923 1.417 13.956 0.3209 0.1744 0.2539 +59187TIP3 H289169 6.974 1.480 13.828 0.0288 0.7375 0.4085 +59188TIP3 OH289170 1.068 9.649 13.507 -0.6986 -0.8775 -0.2691 +59188TIP3 H189171 1.146 9.656 13.563 -0.7767 1.3715 -0.3885 +59188TIP3 H289172 1.078 9.563 13.465 1.0933 -1.1711 0.6338 +59189TIP3 OH289173 4.408 3.901 10.086 0.5176 -0.1698 -0.0571 +59189TIP3 H189174 4.337 3.930 10.029 -0.9993 0.4184 2.0180 +59189TIP3 H289175 4.484 3.896 10.029 -0.5389 1.9615 -1.7831 +59190TIP3 OH289176 5.423 5.475 10.131 0.2334 -0.1229 -0.4903 +59190TIP3 H189177 5.505 5.520 10.110 -0.1014 0.4778 -0.5479 +59190TIP3 H289178 5.435 5.443 10.221 0.2105 0.7407 -0.1664 +59191TIP3 OH289179 4.177 5.473 9.480 -0.2597 -0.5815 0.5316 +59191TIP3 H189180 4.126 5.477 9.399 0.9455 -0.4574 -0.2466 +59191TIP3 H289181 4.266 5.455 9.452 0.4273 0.7399 1.7430 +59192TIP3 OH289182 2.219 10.282 11.403 -0.7859 0.0028 0.7057 +59192TIP3 H189183 2.135 10.237 11.394 -1.4806 1.2992 0.3604 +59192TIP3 H289184 2.284 10.212 11.408 -1.7249 -1.0069 -0.6261 +59193TIP3 OH289185 2.422 2.342 8.214 -0.2221 -0.2488 -0.0343 +59193TIP3 H189186 2.366 2.377 8.146 -0.0765 1.2639 0.5904 +59193TIP3 H289187 2.372 2.354 8.295 0.8491 0.8412 0.4925 +59194TIP3 OH289188 7.070 10.321 9.915 0.1083 -0.3893 0.0489 +59194TIP3 H189189 7.107 10.380 9.981 -0.7398 -0.4995 0.6512 +59194TIP3 H289190 7.004 10.374 9.870 0.0230 -0.5911 -0.0627 +59195TIP3 OH289191 3.764 7.387 11.184 0.2208 0.6209 0.4924 +59195TIP3 H189192 3.721 7.391 11.270 0.5835 0.3447 0.6879 +59195TIP3 H289193 3.732 7.306 11.145 2.3138 -0.7871 1.5860 +59196TIP3 OH289194 2.293 8.110 15.026 0.0421 -0.1980 0.0232 +59196TIP3 H189195 2.258 8.197 15.004 -0.2390 0.1855 1.8800 +59196TIP3 H289196 2.292 8.107 15.121 4.1081 -0.5692 0.2319 +59197TIP3 OH289197 6.635 2.754 1.981 -0.2410 -0.0073 -0.2080 +59197TIP3 H189198 6.561 2.700 2.007 -0.0780 -0.7015 -1.1140 +59197TIP3 H289199 6.700 2.691 1.948 0.1185 0.7009 -0.8948 +59198TIP3 OH289200 9.975 7.997 20.787 0.0383 0.2052 0.0288 +59198TIP3 H189201 10.007 7.995 20.878 0.5022 1.4630 -0.0985 +59198TIP3 H289202 9.908 7.928 20.785 0.6261 -0.4352 1.0942 +59199TIP3 OH289203 10.612 10.192 13.751 0.1790 0.1271 0.4742 +59199TIP3 H189204 10.632 10.281 13.780 -0.1924 0.9341 -1.5872 +59199TIP3 H289205 10.517 10.185 13.761 0.0547 0.3967 -0.4590 +59200TIP3 OH289206 5.071 10.955 12.540 0.0121 0.3610 0.0407 +59200TIP3 H189207 5.009 10.943 12.468 0.6525 -0.9180 -0.3275 +59200TIP3 H289208 5.052 10.883 12.600 -0.0586 1.0237 0.8451 +59201TIP3 OH289209 3.700 7.754 14.339 -0.1530 0.1861 -0.0441 +59201TIP3 H189210 3.795 7.757 14.338 -0.1130 -0.2660 1.1791 +59201TIP3 H289211 3.677 7.703 14.261 0.6909 -1.3671 0.6870 +59202TIP3 OH289212 8.632 0.473 8.145 -0.0411 0.5289 -0.1721 +59202TIP3 H189213 8.550 0.456 8.098 -0.2786 0.0236 0.4207 +59202TIP3 H289214 8.608 0.469 8.237 0.1631 2.7551 0.0304 +59203TIP3 OH289215 4.990 1.481 11.155 -0.1484 -0.6258 -0.5716 +59203TIP3 H189216 5.040 1.553 11.118 -0.8645 -1.2830 -3.0519 +59203TIP3 H289217 5.043 1.403 11.136 -0.3577 -0.9667 0.2028 +59204TIP3 OH289218 2.899 9.953 11.136 -0.2070 -0.2873 0.2510 +59204TIP3 H189219 2.975 9.935 11.191 -0.3292 -0.2058 0.4457 +59204TIP3 H289220 2.907 10.046 11.114 0.6397 -0.6365 -1.0789 +59205TIP3 OH289221 2.014 1.350 14.476 -0.0152 0.8653 -0.0610 +59205TIP3 H189222 1.962 1.277 14.510 -1.0346 2.3615 1.7872 +59205TIP3 H289223 2.104 1.326 14.495 -0.3447 0.1586 0.6976 +59206TIP3 OH289224 7.083 5.832 13.179 -0.4293 0.3971 0.1922 +59206TIP3 H189225 7.092 5.908 13.122 1.4291 -1.5087 -2.2779 +59206TIP3 H289226 7.049 5.763 13.123 -1.4991 -0.8171 2.2089 +59207TIP3 OH289227 11.396 2.895 7.533 0.9542 -0.1150 0.2900 +59207TIP3 H189228 11.401 2.928 7.444 -0.7086 1.0400 0.5844 +59207TIP3 H289229 11.394 2.974 7.588 1.1696 -0.7890 1.3035 +59208TIP3 OH289230 6.606 6.710 22.618 -0.5575 -0.0131 -0.1768 +59208TIP3 H189231 6.587 6.794 22.576 -0.9716 0.7868 1.5428 +59208TIP3 H289232 6.520 6.672 22.636 -0.4236 0.1900 0.9619 +59209TIP3 OH289233 5.951 0.122 22.805 0.5062 -0.2679 -0.3005 +59209TIP3 H189234 5.940 0.203 22.855 0.7639 -0.0858 -0.5359 +59209TIP3 H289235 6.032 0.135 22.757 1.8365 -1.5958 1.4585 +59210TIP3 OH289236 3.141 1.675 10.449 -0.4426 -0.2884 -0.2650 +59210TIP3 H189237 3.089 1.701 10.373 -2.4609 2.6181 1.8597 +59210TIP3 H289238 3.079 1.677 10.522 2.3601 2.9506 2.3916 +59211TIP3 OH289239 4.387 7.016 8.283 0.1993 -0.3283 0.4023 +59211TIP3 H189240 4.397 6.922 8.268 -0.1153 -0.1373 -1.1745 +59211TIP3 H289241 4.368 7.052 8.197 1.3869 1.3410 0.7968 +59212TIP3 OH289242 1.703 3.656 10.388 0.5225 -0.2947 0.2249 +59212TIP3 H189243 1.733 3.633 10.476 0.5761 -2.1083 -0.2190 +59212TIP3 H289244 1.767 3.719 10.356 1.4260 -0.8507 0.8880 +59213TIP3 OH289245 9.540 6.523 13.097 -0.1404 0.2080 -0.7640 +59213TIP3 H189246 9.599 6.563 13.034 -0.4630 -0.3300 -1.4198 +59213TIP3 H289247 9.473 6.479 13.044 -2.3626 2.5284 -0.0748 +59214TIP3 OH289248 6.641 1.847 2.030 0.5882 0.0635 -0.3478 +59214TIP3 H189249 6.626 1.872 2.121 0.5443 0.9332 -0.5772 +59214TIP3 H289250 6.735 1.828 2.025 0.4373 -0.8222 0.0599 +59215TIP3 OH289251 8.785 9.977 16.333 -0.6144 -0.1568 0.0286 +59215TIP3 H189252 8.788 10.071 16.353 0.4347 0.1398 -1.3847 +59215TIP3 H289253 8.767 9.973 16.240 0.1700 -1.3348 -0.0949 +59216TIP3 OH289254 6.528 11.265 11.435 -0.5267 -0.1231 -0.1094 +59216TIP3 H189255 6.504 11.184 11.390 -0.8356 -0.7594 1.1511 +59216TIP3 H289256 6.582 11.236 11.509 3.5466 1.1442 -2.2458 +59217TIP3 OH289257 7.426 7.458 14.766 -0.3774 -0.0631 0.2851 +59217TIP3 H189258 7.492 7.436 14.700 -1.9225 0.1653 -1.3968 +59217TIP3 H289259 7.429 7.553 14.773 -0.5309 -0.0526 0.2059 +59218TIP3 OH289260 6.943 3.799 12.335 0.0669 0.0213 -0.2968 +59218TIP3 H189261 7.035 3.798 12.362 0.2686 0.0043 -0.9603 +59218TIP3 H289262 6.923 3.708 12.314 -0.8193 -0.4083 2.1291 +59219TIP3 OH289263 0.423 1.415 10.450 -0.2215 -0.0600 -0.1306 +59219TIP3 H189264 0.498 1.455 10.406 -0.3314 0.8118 0.4492 +59219TIP3 H289265 0.443 1.322 10.451 0.3711 0.0456 -0.8936 +59220TIP3 OH289266 1.943 7.802 15.814 -0.4645 -0.2088 -0.6245 +59220TIP3 H189267 1.928 7.789 15.720 2.5162 1.7834 -1.5145 +59220TIP3 H289268 2.006 7.735 15.838 0.6038 0.7381 -0.6872 +59221TIP3 OH289269 10.972 9.766 9.213 0.0020 0.1583 -0.7098 +59221TIP3 H189270 10.935 9.797 9.130 -0.9683 0.6271 -0.1236 +59221TIP3 H289271 10.979 9.671 9.202 1.3706 0.3475 -1.8896 +59222TIP3 OH289272 10.038 5.681 8.008 -0.3313 -0.3195 -0.2391 +59222TIP3 H189273 10.051 5.681 7.913 0.7345 -3.0117 -0.1604 +59222TIP3 H289274 9.971 5.749 8.022 0.2821 0.9538 -2.7415 +59223TIP3 OH289275 11.070 11.629 13.240 0.2768 0.1632 0.3564 +59223TIP3 H189276 10.982 11.649 13.271 0.8741 2.3445 0.8097 +59223TIP3 H289277 11.087 11.540 13.272 -2.0750 -0.7054 -0.5557 +59224TIP3 OH289278 8.812 4.751 4.808 0.1594 -0.3646 0.5062 +59224TIP3 H189279 8.806 4.792 4.722 -1.5605 0.1534 0.8436 +59224TIP3 H289280 8.829 4.823 4.868 0.6899 -0.6430 0.7023 +59225TIP3 OH289281 0.963 5.782 9.690 0.0511 0.4518 -0.1580 +59225TIP3 H189282 1.027 5.840 9.648 -0.7663 0.8801 -0.8388 +59225TIP3 H289283 0.933 5.725 9.619 -1.8186 1.5930 -0.3310 +59226TIP3 OH289284 0.514 8.841 11.974 -0.4183 -0.3119 -0.3573 +59226TIP3 H189285 0.566 8.873 11.901 0.0219 1.1686 0.5619 +59226TIP3 H289286 0.423 8.846 11.943 -0.3238 1.3596 -0.4479 +59227TIP3 OH289287 11.403 3.824 8.361 -0.2951 -0.2709 0.7251 +59227TIP3 H189288 11.443 3.893 8.308 0.9453 -0.2410 1.6442 +59227TIP3 H289289 11.312 3.851 8.372 -0.0648 0.7270 0.2572 +59228TIP3 OH289290 1.547 7.433 13.148 -0.0006 0.0475 0.1224 +59228TIP3 H189291 1.638 7.403 13.157 0.1100 0.5270 0.6679 +59228TIP3 H289292 1.507 7.369 13.090 0.0035 -1.7104 1.9228 +59229TIP3 OH289293 8.891 7.321 15.378 0.5958 0.1257 -0.6903 +59229TIP3 H189294 8.868 7.364 15.296 1.8402 0.2781 -0.9785 +59229TIP3 H289295 8.882 7.228 15.360 1.1860 0.1443 -1.1171 +59230TIP3 OH289296 6.715 3.400 12.560 0.0872 -0.0392 0.2940 +59230TIP3 H189297 6.752 3.484 12.531 1.5336 -0.1779 1.6572 +59230TIP3 H289298 6.772 3.334 12.520 0.4802 -0.2937 1.2580 +59231TIP3 OH289299 8.526 0.680 13.633 0.5674 0.2742 -0.3417 +59231TIP3 H189300 8.475 0.737 13.692 1.5727 -0.4479 1.2927 +59231TIP3 H289301 8.544 0.735 13.557 -1.2123 1.0815 -0.2521 +59232TIP3 OH289302 8.674 6.636 10.069 0.0566 -0.0596 0.2791 +59232TIP3 H189303 8.641 6.653 9.981 0.0963 1.6422 0.5641 +59232TIP3 H289304 8.629 6.556 10.096 1.1536 -1.4575 -1.8075 +59233TIP3 OH289305 7.423 4.284 8.454 -0.1601 0.3986 -0.1666 +59233TIP3 H189306 7.470 4.368 8.453 2.2625 -0.8715 0.3352 +59233TIP3 H289307 7.474 4.227 8.397 0.6260 -1.8943 2.6291 +59234TIP3 OH289308 4.671 8.456 12.634 0.2946 0.1989 -0.1987 +59234TIP3 H189309 4.621 8.531 12.604 0.8440 0.8280 0.4326 +59234TIP3 H289310 4.649 8.448 12.727 -0.4228 -0.9532 -0.4406 +59235TIP3 OH289311 8.804 5.597 13.387 -0.0737 -0.3251 0.2301 +59235TIP3 H189312 8.847 5.664 13.334 0.8016 -0.2456 1.0225 +59235TIP3 H289313 8.875 5.540 13.416 -0.9952 -3.3446 -2.7330 +59236TIP3 OH289314 9.090 5.614 7.950 0.0991 0.2465 0.1615 +59236TIP3 H189315 9.060 5.526 7.926 0.2256 0.1746 0.2647 +59236TIP3 H289316 9.174 5.600 7.994 0.7170 0.5169 -0.9126 +59237TIP3 OH289317 6.651 6.668 12.763 0.0480 0.0590 0.1808 +59237TIP3 H189318 6.598 6.596 12.795 0.2563 -0.9710 -1.6534 +59237TIP3 H289319 6.622 6.744 12.814 -2.5825 -0.6140 -0.1729 +59238TIP3 OH289320 7.689 2.342 13.657 0.6774 -0.3967 0.3775 +59238TIP3 H189321 7.601 2.335 13.694 1.0213 -0.1027 1.2788 +59238TIP3 H289322 7.735 2.264 13.689 0.7089 -0.6200 -0.2021 +59239TIP3 OH289323 7.435 5.714 15.837 0.8905 0.2703 -0.2207 +59239TIP3 H189324 7.346 5.686 15.815 0.9938 0.6615 -1.1883 +59239TIP3 H289325 7.491 5.651 15.792 1.1206 1.7123 -2.1007 +59240TIP3 OH289326 5.308 5.432 8.482 -0.4173 0.0816 -0.4978 +59240TIP3 H189327 5.240 5.369 8.505 -0.5815 0.1389 -0.8258 +59240TIP3 H289328 5.329 5.413 8.391 0.0472 0.0266 -0.3837 +59241TIP3 OH289329 10.493 11.651 10.386 0.2489 -0.2828 0.4376 +59241TIP3 H189330 10.471 11.709 10.314 -2.2558 -0.9403 0.5671 +59241TIP3 H289331 10.588 11.659 10.396 0.0979 3.5089 0.2556 +59242TIP3 OH289332 8.531 7.275 9.578 -0.0644 0.4363 0.3015 +59242TIP3 H189333 8.442 7.258 9.549 0.0123 1.4051 -0.5371 +59242TIP3 H289334 8.541 7.370 9.571 1.0465 0.3323 0.3478 +59243TIP3 OH289335 8.299 2.725 9.189 0.2018 -0.3180 -0.0517 +59243TIP3 H189336 8.390 2.705 9.164 0.0615 0.2486 -1.1020 +59243TIP3 H289337 8.293 2.701 9.281 0.8939 -2.1172 -0.4452 +59244TIP3 OH289338 6.890 10.763 10.052 0.1137 -0.1314 0.0060 +59244TIP3 H189339 6.838 10.692 10.088 0.0612 -1.0460 -1.7621 +59244TIP3 H289340 6.857 10.842 10.095 -0.4954 -1.0545 1.2820 +59245TIP3 OH289341 8.740 4.672 22.313 0.0109 0.4661 -0.1649 +59245TIP3 H189342 8.654 4.640 22.339 -1.1072 2.1640 -1.5352 +59245TIP3 H289343 8.730 4.767 22.309 0.9938 0.5558 -3.3759 +59246TIP3 OH289344 9.495 10.367 9.229 0.7473 -0.1246 -0.1624 +59246TIP3 H189345 9.541 10.425 9.289 -0.3921 0.3473 0.2717 +59246TIP3 H289346 9.561 10.345 9.163 2.1009 -0.8423 1.3469 +59247TIP3 OH289347 4.894 2.207 7.475 -0.0388 0.2562 -0.0307 +59247TIP3 H189348 4.989 2.202 7.461 -0.1582 0.4731 -0.9257 +59247TIP3 H289349 4.875 2.133 7.532 0.6498 0.1325 0.0504 +59248TIP3 OH289350 1.182 8.739 13.749 0.4606 0.2486 -0.1641 +59248TIP3 H189351 1.113 8.798 13.780 -2.0015 -2.5960 0.1694 +59248TIP3 H289352 1.138 8.684 13.684 2.9990 -0.3755 -1.4591 +59249TIP3 OH289353 7.898 3.398 9.713 -0.0788 -0.0495 -0.3296 +59249TIP3 H189354 7.814 3.439 9.691 0.5645 1.4406 -0.1616 +59249TIP3 H289355 7.911 3.419 9.805 0.8913 0.5476 -0.5828 +59250TIP3 OH289356 10.834 0.737 3.016 -0.0101 -0.1158 -0.1056 +59250TIP3 H189357 10.762 0.785 2.975 -1.2026 -2.8317 -1.4155 +59250TIP3 H289358 10.813 0.645 3.001 1.3284 -1.1953 3.6701 +59251TIP3 OH289359 1.254 7.427 12.353 -0.1700 -0.0822 -0.4424 +59251TIP3 H189360 1.272 7.496 12.417 2.7713 -0.2728 -0.9333 +59251TIP3 H289361 1.252 7.471 12.269 0.3414 -0.3841 -0.6199 +59252TIP3 OH289362 6.492 4.297 21.436 0.4026 -0.5038 0.1852 +59252TIP3 H189363 6.519 4.351 21.362 -0.7832 -1.7011 -1.1973 +59252TIP3 H289364 6.400 4.320 21.451 0.4712 -0.6753 0.9171 +59253TIP3 OH289365 1.529 10.494 12.750 0.3731 0.4696 0.3415 +59253TIP3 H189366 1.544 10.537 12.666 -0.4123 -1.6851 -1.0045 +59253TIP3 H289367 1.572 10.408 12.740 -0.5173 -0.1802 1.7854 +59254TIP3 OH289368 10.971 10.994 13.533 -0.2859 -0.2537 -0.1743 +59254TIP3 H189369 11.065 10.998 13.546 -0.3510 -1.1188 0.5987 +59254TIP3 H289370 10.950 11.077 13.490 1.0828 -0.8442 -2.1368 +59255TIP3 OH289371 10.948 1.137 10.541 0.2270 0.1083 -0.0984 +59255TIP3 H189372 10.978 1.140 10.450 0.4725 -1.3028 -0.0950 +59255TIP3 H289373 10.963 1.225 10.574 1.0729 0.3797 -1.1366 +59256TIP3 OH289374 0.768 3.104 19.517 -0.3612 0.1040 0.4494 +59256TIP3 H189375 0.781 3.013 19.491 -0.7432 0.2427 -0.2365 +59256TIP3 H289376 0.745 3.149 19.436 -1.6670 0.5248 1.0287 +59257TIP3 OH289377 10.954 2.293 8.228 -0.4911 0.3781 -0.1035 +59257TIP3 H189378 10.873 2.243 8.240 -0.0155 -0.3601 0.0962 +59257TIP3 H289379 10.924 2.382 8.210 -1.3109 0.5233 1.7885 +59258TIP3 OH289380 8.655 8.115 9.083 0.3103 -0.5691 -0.0362 +59258TIP3 H189381 8.654 8.200 9.038 0.9891 -1.3297 -1.5774 +59258TIP3 H289382 8.742 8.110 9.124 0.6266 -0.8769 -0.7211 +59259TIP3 OH289383 4.174 5.891 8.972 -0.1898 -0.8803 -0.1384 +59259TIP3 H189384 4.173 5.847 9.057 -1.2877 -0.3296 0.1425 +59259TIP3 H289385 4.248 5.850 8.925 0.3079 -1.3153 0.9937 +59260TIP3 OH289386 7.369 9.685 13.539 0.3820 0.0989 -0.2240 +59260TIP3 H189387 7.423 9.608 13.558 0.1574 0.3667 1.6982 +59260TIP3 H289388 7.374 9.695 13.444 1.6975 -1.3453 -0.3456 +59261TIP3 OH289389 0.920 11.208 9.819 0.3527 0.0348 0.3997 +59261TIP3 H189390 0.985 11.161 9.870 0.3887 -1.3736 -0.8786 +59261TIP3 H289391 0.879 11.268 9.881 -1.1390 -3.0862 2.7076 +59262TIP3 OH289392 8.513 2.808 8.698 0.5141 -0.8219 -0.3612 +59262TIP3 H189393 8.518 2.893 8.742 -0.8405 -0.6089 -0.5816 +59262TIP3 H289394 8.580 2.812 8.630 -0.1853 0.4815 -1.0190 +59263TIP3 OH289395 10.538 4.735 9.706 -0.0601 0.4182 -0.1587 +59263TIP3 H189396 10.505 4.716 9.618 -0.8362 -0.4079 0.2982 +59263TIP3 H289397 10.611 4.674 9.718 -0.3764 0.0672 0.0124 +59264TIP3 OH289398 11.094 8.887 16.054 0.4831 0.3244 -0.3957 +59264TIP3 H189399 11.176 8.932 16.074 0.5990 -0.0614 0.0124 +59264TIP3 H289400 11.119 8.816 15.995 0.5419 -0.1707 0.2115 +59265TIP3 OH289401 6.141 9.348 10.267 -0.0114 -0.2360 -0.4320 +59265TIP3 H189402 6.094 9.278 10.312 -1.0009 -0.4194 -1.6918 +59265TIP3 H289403 6.072 9.411 10.243 0.6363 0.3621 -0.7423 +59266TIP3 OH289404 9.203 4.538 10.937 -0.5941 0.4350 -0.1236 +59266TIP3 H189405 9.118 4.499 10.955 -0.6852 0.6669 -0.0595 +59266TIP3 H289406 9.190 4.592 10.859 -0.2238 -0.4764 -0.8394 +59267TIP3 OH289407 2.881 2.511 13.103 0.3484 -0.7357 -1.1792 +59267TIP3 H189408 2.947 2.507 13.034 0.2303 -1.4718 -1.2525 +59267TIP3 H289409 2.889 2.428 13.149 -0.4760 -0.7983 -1.1342 +59268TIP3 OH289410 10.676 1.718 11.476 0.2601 0.0206 -0.0187 +59268TIP3 H189411 10.733 1.785 11.439 0.5166 -1.2964 -2.1574 +59268TIP3 H289412 10.709 1.635 11.441 -3.0502 -0.8011 -1.6296 +59269TIP3 OH289413 5.146 0.241 15.007 -0.1762 0.4914 -0.1011 +59269TIP3 H189414 5.202 0.248 15.085 -0.2208 0.0980 -0.0342 +59269TIP3 H289415 5.180 0.166 14.960 -2.3798 -1.5405 1.3542 +59270TIP3 OH289416 11.178 9.134 13.235 0.3822 0.4564 0.4368 +59270TIP3 H189417 11.244 9.162 13.299 -0.3331 -0.2995 1.5273 +59270TIP3 H289418 11.166 9.211 13.178 1.7442 0.8064 0.5932 +59271TIP3 OH289419 4.280 2.620 12.725 0.0394 -0.1317 -0.1786 +59271TIP3 H189420 4.230 2.687 12.678 -0.3532 1.5232 2.4170 +59271TIP3 H289421 4.363 2.662 12.746 1.0672 -1.5846 -1.1785 +59272TIP3 OH289422 8.542 3.201 12.019 -0.1262 0.0154 0.2741 +59272TIP3 H189423 8.449 3.179 12.024 0.1649 -0.9357 2.3628 +59272TIP3 H289424 8.546 3.292 12.049 -0.4561 0.3649 -0.6957 +59273TIP3 OH289425 1.160 7.857 8.872 -0.6227 0.1660 -0.0452 +59273TIP3 H189426 1.229 7.805 8.912 -0.1623 0.7740 -0.0329 +59273TIP3 H289427 1.131 7.916 8.942 -0.8978 0.1718 -0.1615 +59274TIP3 OH289428 1.393 0.591 11.305 -0.1583 -0.1548 0.2438 +59274TIP3 H189429 1.350 0.527 11.361 0.1555 -1.2167 -0.6822 +59274TIP3 H289430 1.368 0.565 11.216 -0.5085 1.3785 -0.1371 +59275TIP3 OH289431 4.550 5.731 12.774 -0.5268 -0.0385 0.0919 +59275TIP3 H189432 4.581 5.798 12.714 0.2961 2.4323 3.0087 +59275TIP3 H289433 4.629 5.698 12.817 -1.1380 -1.0478 0.4777 +59276TIP3 OH289434 10.799 1.250 10.052 -0.1611 -0.0586 -0.1660 +59276TIP3 H189435 10.732 1.286 10.110 0.9568 1.5390 0.2030 +59276TIP3 H289436 10.750 1.219 9.975 -1.2755 1.9323 -0.3352 +59277TIP3 OH289437 1.121 2.376 14.255 -0.0473 -0.5396 -0.1022 +59277TIP3 H189438 1.151 2.334 14.175 1.5030 0.8002 -0.2744 +59277TIP3 H289439 1.140 2.469 14.242 -0.9683 -0.1143 1.3091 +59278TIP3 OH289440 9.489 3.801 11.071 0.4108 -0.3833 -0.1473 +59278TIP3 H189441 9.474 3.890 11.102 1.4731 -0.6522 1.2485 +59278TIP3 H289442 9.449 3.745 11.138 2.1833 -0.9718 0.4683 +59279TIP3 OH289443 7.418 2.499 11.516 -0.0353 0.0209 -0.4809 +59279TIP3 H189444 7.444 2.547 11.594 -0.5020 0.3050 -0.4954 +59279TIP3 H289445 7.492 2.442 11.496 1.2094 1.8607 -1.3699 +59280TIP3 OH289446 5.033 1.623 8.733 0.3880 0.4779 -0.3299 +59280TIP3 H189447 4.994 1.553 8.681 -2.2614 1.1097 0.6685 +59280TIP3 H289448 5.021 1.595 8.824 0.1349 1.7631 0.0600 +59281TIP3 OH289449 11.609 1.640 8.108 -0.2414 -0.0119 0.5903 +59281TIP3 H189450 11.692 1.677 8.137 0.0856 1.4395 -1.9136 +59281TIP3 H289451 11.602 1.556 8.154 1.3976 0.9067 2.6888 +59282TIP3 OH289452 6.049 5.103 13.782 0.0869 0.2706 -1.3542 +59282TIP3 H189453 6.023 5.176 13.726 1.9412 0.3292 -2.2287 +59282TIP3 H289454 6.144 5.097 13.771 0.0392 -2.0679 -1.0596 +59283TIP3 OH289455 2.977 10.928 21.382 0.1697 0.3848 0.2912 +59283TIP3 H189456 2.894 10.913 21.336 0.0035 -0.3495 0.8193 +59283TIP3 H289457 2.977 11.021 21.402 -1.3465 0.0880 1.8420 +59284TIP3 OH289458 6.052 3.508 11.550 0.1903 -0.2666 0.4729 +59284TIP3 H189459 5.958 3.508 11.530 0.0488 1.2994 0.9911 +59284TIP3 H289460 6.083 3.423 11.520 -1.0969 -0.2217 -1.1259 +59285TIP3 OH289461 11.058 6.630 19.944 -0.2069 0.0721 -0.1157 +59285TIP3 H189462 11.080 6.722 19.961 0.6337 -0.2451 0.6585 +59285TIP3 H289463 11.012 6.601 20.023 -0.2493 -0.2340 -0.2489 +59286TIP3 OH289464 1.256 11.187 9.274 0.2994 -0.0386 0.1112 +59286TIP3 H189465 1.191 11.125 9.308 -0.9258 1.4128 0.5246 +59286TIP3 H289466 1.206 11.244 9.215 1.1598 1.1782 0.5185 +59287TIP3 OH289467 7.025 10.603 12.748 -0.2792 -0.0051 -0.4143 +59287TIP3 H189468 7.073 10.604 12.665 -0.4503 1.2131 -0.5184 +59287TIP3 H289469 6.936 10.630 12.724 -0.3142 0.4148 0.1798 +59288TIP3 OH289470 6.762 4.296 20.859 0.1467 -0.2329 -0.0022 +59288TIP3 H189471 6.841 4.305 20.911 -0.8002 -1.2432 1.7006 +59288TIP3 H289472 6.756 4.202 20.842 -1.6617 -0.4480 1.5557 +59289TIP3 OH289473 3.462 1.587 13.887 -0.1512 0.0819 0.5968 +59289TIP3 H189474 3.520 1.534 13.832 -0.7368 1.0642 -1.0680 +59289TIP3 H289475 3.383 1.599 13.834 -0.0311 2.6219 0.8449 +59290TIP3 OH289476 4.601 9.929 13.778 0.3987 0.2797 -0.2773 +59290TIP3 H189477 4.680 9.958 13.732 -0.6068 1.2462 -1.4683 +59290TIP3 H289478 4.563 10.010 13.812 0.0972 -0.2246 0.6118 +59291TIP3 OH289479 1.082 8.393 11.622 0.0067 -0.9727 0.6232 +59291TIP3 H189480 0.990 8.373 11.605 0.9972 -2.4396 -4.7329 +59291TIP3 H289481 1.086 8.489 11.621 -1.3126 -0.8799 -1.1051 +59292TIP3 OH289482 7.774 5.001 13.614 -0.7772 0.3240 -0.1604 +59292TIP3 H189483 7.840 4.941 13.579 -0.9622 1.0794 -1.9066 +59292TIP3 H289484 7.702 4.943 13.642 0.7941 -0.5742 2.4529 +59293TIP3 OH289485 1.189 0.899 15.560 -0.2651 -0.4531 0.5814 +59293TIP3 H189486 1.232 0.877 15.642 -1.7261 0.4958 1.6555 +59293TIP3 H289487 1.203 0.994 15.551 -2.4323 -0.0241 1.2046 +59294TIP3 OH289488 2.312 4.497 0.370 -0.2343 -0.8630 -0.3211 +59294TIP3 H189489 2.276 4.581 0.339 -0.6480 -0.2380 1.7185 +59294TIP3 H289490 2.401 4.518 0.397 -0.7463 -0.7651 1.3729 +59295TIP3 OH289491 10.154 8.441 10.936 0.2495 -0.0180 0.0407 +59295TIP3 H189492 10.148 8.535 10.917 -1.1933 -0.2578 -0.8928 +59295TIP3 H289493 10.217 8.408 10.872 1.2630 0.4079 0.8060 +59296TIP3 OH289494 6.051 6.316 8.322 0.3234 0.0175 -0.0532 +59296TIP3 H189495 6.013 6.403 8.316 0.1814 -0.1404 -1.9862 +59296TIP3 H289496 5.978 6.256 8.302 1.0183 -0.4019 -1.3942 +59297TIP3 OH289497 8.767 2.435 11.693 -0.0061 0.0727 0.5046 +59297TIP3 H189498 8.686 2.486 11.700 0.9844 1.5561 2.1683 +59297TIP3 H289499 8.790 2.416 11.784 -1.0586 -4.7790 0.0072 +59298TIP3 OH289500 4.725 0.666 0.930 -0.3336 -0.1031 0.2044 +59298TIP3 H189501 4.767 0.730 0.872 -0.0479 -0.8532 -0.4318 +59298TIP3 H289502 4.654 0.629 0.877 0.2297 -1.1371 0.1515 +59299TIP3 OH289503 10.613 9.760 2.622 -0.4565 0.0798 -0.6446 +59299TIP3 H189504 10.609 9.675 2.666 -1.3188 0.8721 0.8820 +59299TIP3 H289505 10.661 9.816 2.683 -1.7564 1.2348 -0.6361 +59300TIP3 OH289506 8.535 1.431 1.167 -0.6296 -0.0602 0.1176 +59300TIP3 H189507 8.621 1.406 1.199 -0.3269 1.8177 0.9138 +59300TIP3 H289508 8.478 1.426 1.243 -0.7691 0.6643 0.0661 +59301TIP3 OH289509 1.602 1.018 1.981 0.0886 1.1146 0.5669 +59301TIP3 H189510 1.552 1.046 2.058 -0.3881 1.4279 0.1501 +59301TIP3 H289511 1.636 0.932 2.004 -2.9686 -0.4383 -0.1347 +59302TIP3 OH289512 6.636 7.867 13.129 -0.4364 0.8091 0.1376 +59302TIP3 H189513 6.725 7.870 13.094 -0.5278 -0.3721 -0.2242 +59302TIP3 H289514 6.634 7.938 13.194 0.6363 1.1072 -0.1296 +59303TIP3 OH289515 10.755 6.077 13.799 -0.0156 -0.4382 -0.4233 +59303TIP3 H189516 10.711 6.133 13.736 0.1829 0.0736 -0.1133 +59303TIP3 H289517 10.698 6.001 13.809 -0.2885 -0.2871 -0.8426 +59304TIP3 OH289518 0.931 8.440 9.590 -0.2841 -0.1854 0.0601 +59304TIP3 H189519 0.898 8.516 9.638 0.6077 -0.7345 1.6110 +59304TIP3 H289520 0.942 8.372 9.657 -1.1429 -1.7324 -1.2911 +59305TIP3 OH289521 6.147 7.145 14.093 -0.0050 0.4122 -0.3971 +59305TIP3 H189522 6.230 7.098 14.102 -0.2509 0.2814 1.6564 +59305TIP3 H289523 6.086 7.097 14.149 -0.5952 2.4138 0.7808 +59306TIP3 OH289524 11.309 9.731 10.144 -0.0107 0.0716 0.4887 +59306TIP3 H189525 11.385 9.789 10.136 -0.5927 0.6471 -1.6301 +59306TIP3 H289526 11.243 9.783 10.189 0.3019 0.1623 0.8432 +59307TIP3 OH289527 3.734 4.322 20.356 0.3485 -0.2952 0.1574 +59307TIP3 H189528 3.711 4.342 20.447 -0.1181 0.0034 -0.0254 +59307TIP3 H289529 3.819 4.365 20.343 -0.5946 1.5671 -0.2016 +59308TIP3 OH289530 11.720 8.192 12.728 0.5852 -0.4996 0.1133 +59308TIP3 H189531 11.719 8.232 12.815 1.1843 -1.8243 0.7490 +59308TIP3 H289532 11.634 8.214 12.691 0.5832 0.6505 0.7490 +59309TIP3 OH289533 6.958 0.705 20.157 -0.2635 -0.3364 -0.1309 +59309TIP3 H189534 6.985 0.711 20.249 -0.8785 -0.0514 0.0351 +59309TIP3 H289535 7.019 0.764 20.111 0.0497 -0.4847 0.0894 +59310TIP3 OH289536 4.870 5.580 12.529 0.9016 0.5011 0.8166 +59310TIP3 H189537 4.809 5.654 12.522 1.2378 0.7422 0.4384 +59310TIP3 H289538 4.820 5.514 12.577 0.2476 0.6076 0.3161 +59311TIP3 OH289539 9.519 1.486 15.251 0.2708 -0.0586 0.7335 +59311TIP3 H189540 9.552 1.483 15.341 0.8801 -0.1821 0.5074 +59311TIP3 H289541 9.557 1.565 15.213 -0.1548 0.1081 0.6419 +59312TIP3 OH289542 9.149 9.656 9.348 0.1761 0.5575 0.0900 +59312TIP3 H189543 9.127 9.623 9.435 -2.0696 -0.6551 -0.8685 +59312TIP3 H289544 9.071 9.704 9.320 0.5539 0.2600 -1.5708 +59313TIP3 OH289545 4.715 11.700 15.438 -0.1505 0.5239 -0.4753 +59313TIP3 H189546 4.735 11.661 15.353 1.1565 0.3086 -0.0991 +59313TIP3 H289547 4.626 11.673 15.457 0.4976 -1.8013 -0.4937 +59314TIP3 OH289548 4.970 8.188 13.568 -0.2244 -0.2548 0.4298 +59314TIP3 H189549 4.884 8.192 13.528 0.4937 -1.5978 -1.4092 +59314TIP3 H289550 4.971 8.260 13.631 -2.0899 0.8074 -0.6610 +59315TIP3 OH289551 0.434 4.494 1.733 -0.1157 0.0948 0.4014 +59315TIP3 H189552 0.505 4.524 1.789 -0.8326 1.3632 0.6890 +59315TIP3 H289553 0.448 4.539 1.650 0.6502 -1.3768 -0.2884 +59316TIP3 OH289554 11.257 7.035 12.750 -0.3770 -0.2471 -0.2075 +59316TIP3 H189555 11.286 7.124 12.731 -0.1971 0.3324 2.4554 +59316TIP3 H289556 11.183 7.045 12.810 0.1943 -1.8907 0.8436 +59317TIP3 OH289557 7.569 4.782 9.946 -0.4028 0.3214 0.0046 +59317TIP3 H189558 7.481 4.756 9.972 -0.4114 -0.0301 -0.3648 +59317TIP3 H289559 7.574 4.759 9.853 0.2454 -0.1078 0.1434 +59318TIP3 OH289560 7.641 6.781 6.006 0.6938 -0.1931 0.3925 +59318TIP3 H189561 7.643 6.876 5.991 -1.5823 0.3526 2.9017 +59318TIP3 H289562 7.574 6.749 5.946 1.3394 -0.2365 -0.3296 +59319TIP3 OH289563 4.093 5.777 9.469 -0.2157 0.0231 0.1580 +59319TIP3 H189564 4.008 5.736 9.456 0.7299 -2.0194 0.0804 +59319TIP3 H289565 4.150 5.706 9.499 1.8591 0.9386 -1.3784 +59320TIP3 OH289566 3.662 1.168 12.451 -0.2250 0.4738 0.0036 +59320TIP3 H189567 3.654 1.087 12.400 -0.9597 -0.3350 1.3639 +59320TIP3 H289568 3.745 1.160 12.497 -0.0701 0.7275 -0.2242 +59321TIP3 OH289569 4.993 3.934 10.135 0.1685 -1.0222 -0.3469 +59321TIP3 H189570 5.085 3.942 10.108 -0.1922 -0.3199 -1.4346 +59321TIP3 H289571 4.996 3.882 10.215 1.5383 -0.8240 -0.2441 +59322TIP3 OH289572 5.063 6.906 9.521 -0.0508 0.1658 0.0251 +59322TIP3 H189573 4.982 6.901 9.470 0.4579 0.0576 -0.7958 +59322TIP3 H289574 5.068 6.997 9.550 0.1115 0.4814 -0.9286 +59323TIP3 OH289575 1.243 10.263 9.893 -0.1105 0.4318 -0.9414 +59323TIP3 H189576 1.199 10.323 9.833 -0.5172 0.4073 -0.6716 +59323TIP3 H289577 1.327 10.244 9.851 -0.4854 0.2323 -1.6098 +59324TIP3 OH289578 6.438 0.548 10.643 -1.0307 -0.6843 0.0479 +59324TIP3 H189579 6.501 0.605 10.600 -1.2351 1.5349 2.4210 +59324TIP3 H289580 6.353 0.573 10.607 -0.8079 -2.5709 -1.9901 +59325TIP3 OH289581 2.641 1.438 9.703 0.0285 -0.2122 -0.5611 +59325TIP3 H189582 2.733 1.424 9.679 0.1145 -0.0826 -0.3031 +59325TIP3 H289583 2.606 1.493 9.632 0.0843 -0.4604 -0.7853 +59326TIP3 OH289584 2.059 4.402 7.684 0.8418 0.8259 -0.2755 +59326TIP3 H189585 2.154 4.402 7.680 0.8094 0.9871 -1.5613 +59326TIP3 H289586 2.033 4.322 7.638 0.3667 0.1004 1.1905 +59327TIP3 OH289587 6.029 1.468 8.442 0.6125 0.4550 -0.4533 +59327TIP3 H189588 6.021 1.424 8.527 -1.1984 0.9806 -0.3127 +59327TIP3 H289589 5.966 1.423 8.386 -0.2457 1.9365 -0.7132 +59328TIP3 OH289590 9.705 4.837 9.674 -0.0899 0.8753 0.4793 +59328TIP3 H189591 9.681 4.746 9.691 1.5884 0.5169 1.1531 +59328TIP3 H289592 9.698 4.847 9.579 1.0315 -0.3823 0.2462 +59329TIP3 OH289593 5.719 1.343 13.729 0.2361 -0.9078 -0.4858 +59329TIP3 H189594 5.761 1.426 13.749 0.2310 -1.4352 2.0066 +59329TIP3 H289595 5.625 1.365 13.724 0.2497 -0.7347 -0.0208 +59330TIP3 OH289596 11.540 6.067 12.315 0.3348 0.5170 -0.2640 +59330TIP3 H189597 11.630 6.098 12.315 0.9208 -1.1227 -0.2183 +59330TIP3 H289598 11.509 6.082 12.404 0.6306 0.8530 -0.2159 +59331TIP3 OH289599 4.103 8.376 23.507 -0.4533 0.0490 -0.6653 +59331TIP3 H189600 4.017 8.402 23.475 -1.6817 -0.5209 1.8657 +59331TIP3 H289601 4.164 8.433 23.462 -2.4135 2.4731 -0.4661 +59332TIP3 OH289602 2.792 1.168 8.911 -0.1345 -0.2405 0.2948 +59332TIP3 H189603 2.773 1.096 8.851 0.1177 -0.2909 0.2716 +59332TIP3 H289604 2.708 1.192 8.949 -0.5214 0.7349 -1.1334 +59333TIP3 OH289605 1.798 10.541 2.358 0.3708 -0.1315 0.0706 +59333TIP3 H189606 1.815 10.504 2.272 0.4892 1.1532 -0.4760 +59333TIP3 H289607 1.837 10.629 2.355 2.0235 -0.7004 2.0433 +59334TIP3 OH289608 11.358 5.172 11.365 0.5466 -0.3662 0.0618 +59334TIP3 H189609 11.423 5.162 11.295 1.2165 -1.4694 0.8051 +59334TIP3 H289610 11.392 5.119 11.437 -1.2149 -1.0430 0.4475 +59335TIP3 OH289611 8.505 3.291 13.182 -0.1452 0.1498 0.3201 +59335TIP3 H189612 8.411 3.274 13.192 -0.3969 -0.7668 -2.7324 +59335TIP3 H289613 8.509 3.376 13.138 0.2810 -0.9746 -1.9140 +59336TIP3 OH289614 11.680 5.788 19.746 -0.0957 -0.4032 -0.1106 +59336TIP3 H189615 11.590 5.755 19.742 -0.6735 0.8977 1.3443 +59336TIP3 H289616 11.727 5.734 19.682 -1.8681 -1.1805 -0.8530 +59337TIP3 OH289617 11.414 8.120 15.427 0.3246 -0.4549 0.1293 +59337TIP3 H189618 11.392 8.038 15.383 0.4964 -0.9315 0.9144 +59337TIP3 H289619 11.509 8.125 15.423 0.4566 -1.2006 1.6336 +59338TIP3 OH289620 3.975 2.312 14.192 -0.3548 -0.3373 0.0646 +59338TIP3 H189621 3.921 2.379 14.234 1.1940 2.0842 -1.6205 +59338TIP3 H289622 4.045 2.296 14.255 0.8090 1.7556 -0.6083 +59339TIP3 OH289623 8.112 4.961 11.242 -0.2099 0.3068 0.8371 +59339TIP3 H189624 8.118 4.924 11.330 0.1447 -1.2928 0.1772 +59339TIP3 H289625 8.190 5.015 11.232 0.2314 -0.2696 1.1759 +59340TIP3 OH289626 7.420 8.478 11.295 0.1006 0.1680 0.3567 +59340TIP3 H189627 7.455 8.422 11.364 3.3704 2.1846 0.5759 +59340TIP3 H289628 7.414 8.564 11.335 0.8590 1.1282 -1.4711 +59341TIP3 OH289629 10.842 5.908 8.165 0.2487 -0.2190 0.6602 +59341TIP3 H189630 10.922 5.893 8.215 0.3485 0.8096 0.8318 +59341TIP3 H289631 10.774 5.924 8.231 0.0477 -0.3896 0.4986 +59342TIP3 OH289632 3.191 10.246 8.240 0.4417 0.2783 -0.0137 +59342TIP3 H189633 3.185 10.177 8.174 1.4867 -1.0767 1.2626 +59342TIP3 H289634 3.285 10.261 8.250 0.2469 1.4357 0.2097 +59343TIP3 OH289635 6.310 10.801 11.433 1.3652 -0.0396 0.4684 +59343TIP3 H189636 6.399 10.769 11.415 1.8417 0.5796 1.5894 +59343TIP3 H289637 6.307 10.808 11.529 -0.8619 -2.8260 0.7353 +59344TIP3 OH289638 7.446 8.652 13.855 0.4437 -0.0862 0.1643 +59344TIP3 H189639 7.362 8.606 13.853 1.0495 -1.2809 -2.4698 +59344TIP3 H289640 7.428 8.734 13.900 -1.8840 -0.7660 0.5708 +59345TIP3 OH289641 11.129 1.599 12.994 0.1545 0.3546 -0.0680 +59345TIP3 H189642 11.132 1.533 13.063 -0.2938 0.5575 0.1569 +59345TIP3 H289643 11.036 1.620 12.985 0.0483 -0.6128 -1.6526 +59346TIP3 OH289644 3.514 5.570 9.438 -0.5451 0.3697 -0.5190 +59346TIP3 H189645 3.467 5.503 9.389 1.2191 -0.5570 -0.9915 +59346TIP3 H289646 3.482 5.653 9.402 -2.3169 -0.1736 -0.3205 +59347TIP3 OH289647 2.556 8.644 9.287 -0.2642 -0.1808 -0.1606 +59347TIP3 H189648 2.578 8.737 9.278 -0.2842 -0.2401 -0.8924 +59347TIP3 H289649 2.463 8.639 9.263 -0.1602 -0.4485 -0.5059 +59348TIP3 OH289650 6.154 9.419 9.969 -0.0253 0.0826 0.1095 +59348TIP3 H189651 6.182 9.510 9.979 -0.6580 0.3298 -0.3420 +59348TIP3 H289652 6.171 9.380 10.055 1.4287 0.2856 -0.0550 +59349TIP3 OH289653 11.141 5.142 10.149 0.2821 0.2820 0.6958 +59349TIP3 H189654 11.215 5.102 10.195 0.3300 0.1400 0.4924 +59349TIP3 H289655 11.164 5.137 10.057 1.0029 2.1709 0.7359 +59350TIP3 OH289656 4.871 1.117 13.690 -0.1279 0.0283 -0.2102 +59350TIP3 H189657 4.873 1.206 13.656 2.4060 0.3594 0.5609 +59350TIP3 H289658 4.959 1.083 13.673 0.2989 -0.8801 2.9771 +59351TIP3 OH289659 6.267 7.937 13.005 -0.4930 0.1430 -0.9000 +59351TIP3 H189660 6.306 7.925 12.919 -0.9623 -2.0153 -0.8774 +59351TIP3 H289661 6.315 7.877 13.062 0.0251 1.7645 0.4516 +59352TIP3 OH289662 5.907 0.186 8.369 -0.0793 -0.2653 0.1418 +59352TIP3 H189663 5.867 0.182 8.456 0.5726 0.1374 0.4656 +59352TIP3 H289664 5.942 0.274 8.362 -3.2912 1.0184 -1.9778 +59353TIP3 OH289665 9.201 5.085 12.632 -0.0118 0.1712 0.1017 +59353TIP3 H189666 9.153 5.106 12.712 -0.9210 0.2402 -0.4482 +59353TIP3 H289667 9.153 5.131 12.563 1.5717 1.2742 -0.3189 +59354TIP3 OH289668 10.754 10.377 12.706 0.0178 0.8376 -0.0232 +59354TIP3 H189669 10.711 10.406 12.787 -2.6932 1.0568 -1.4137 +59354TIP3 H289670 10.753 10.454 12.650 2.8391 0.9949 0.0114 +59355TIP3 OH289671 10.827 2.084 9.544 -0.4256 0.7503 0.1995 +59355TIP3 H189672 10.842 2.160 9.601 0.4047 -0.4788 1.6867 +59355TIP3 H289673 10.910 2.073 9.497 -0.7939 1.1896 -0.5665 +59356TIP3 OH289674 2.123 8.968 10.841 -0.6121 0.0221 0.0038 +59356TIP3 H189675 2.178 8.910 10.789 -0.1826 1.7885 -1.6517 +59356TIP3 H289676 2.104 8.919 10.921 2.8122 -0.9291 0.3923 +59357TIP3 OH289677 6.593 9.820 10.213 -0.2995 -0.3094 -0.3591 +59357TIP3 H189678 6.681 9.790 10.190 -0.6201 -0.9305 -0.8140 +59357TIP3 H289679 6.545 9.740 10.234 -0.9859 -0.0621 -0.9271 +59358TIP3 OH289680 11.327 4.114 11.943 -0.2931 -0.3299 0.5175 +59358TIP3 H189681 11.290 4.190 11.900 0.0832 -0.3679 0.1158 +59358TIP3 H289682 11.370 4.148 12.022 -0.2946 -0.1521 0.4414 +59359TIP3 OH289683 10.195 4.584 13.978 -0.7302 -0.2804 -0.2030 +59359TIP3 H189684 10.199 4.526 14.054 -1.1609 -0.6147 -0.4307 +59359TIP3 H289685 10.234 4.533 13.907 0.3606 0.3019 -0.0552 +59360TIP3 OH289686 3.746 3.652 14.607 0.1808 -0.2468 0.5206 +59360TIP3 H189687 3.832 3.612 14.596 0.0777 -0.1221 -0.9239 +59360TIP3 H289688 3.687 3.597 14.555 -0.2198 0.8645 -0.2455 +59361TIP3 OH289689 1.514 1.615 10.321 -0.6062 -0.0773 -0.1324 +59361TIP3 H189690 1.471 1.611 10.235 0.1310 -1.5076 -0.4814 +59361TIP3 H289691 1.603 1.647 10.302 -0.5308 -0.1295 0.1266 +59362TIP3 OH289692 9.106 10.270 12.446 -0.1118 0.2662 -0.2732 +59362TIP3 H189693 9.193 10.300 12.418 0.0930 -0.4143 -0.4049 +59362TIP3 H289694 9.045 10.316 12.390 0.1158 1.3553 0.3536 +59363TIP3 OH289695 5.121 8.490 11.362 -0.0963 0.2031 -0.5709 +59363TIP3 H189696 5.094 8.424 11.298 0.5481 -0.2926 -0.3378 +59363TIP3 H289697 5.039 8.518 11.403 -0.3154 -1.0850 -0.0679 +59364TIP3 OH289698 4.150 8.470 10.456 0.3707 -0.1171 -0.0835 +59364TIP3 H189699 4.116 8.557 10.435 -0.7342 -0.0893 1.5790 +59364TIP3 H289700 4.164 8.428 10.372 -0.3976 1.1866 -0.8912 +59365TIP3 OH289701 9.154 6.883 12.241 -0.1174 0.0807 0.2839 +59365TIP3 H189702 9.192 6.965 12.272 0.5260 -0.8890 2.2431 +59365TIP3 H289703 9.068 6.878 12.285 -0.5520 0.1242 -0.5471 +59366TIP3 OH289704 0.067 0.448 14.029 0.3304 -0.1220 0.1157 +59366TIP3 H189705 0.118 0.459 14.109 -0.8039 -0.7516 0.9651 +59366TIP3 H289706 0.068 0.534 13.988 -0.5376 0.7228 1.7449 +59367TIP3 OH289707 9.352 1.424 21.578 0.0427 0.0516 -0.2526 +59367TIP3 H189708 9.273 1.461 21.537 -0.1578 0.6528 0.6369 +59367TIP3 H289709 9.356 1.334 21.545 -1.3648 -0.1900 0.1452 +59368TIP3 OH289710 11.586 4.532 9.466 0.0224 -0.3203 0.0690 +59368TIP3 H189711 11.565 4.456 9.521 -1.2658 -1.2225 -1.5434 +59368TIP3 H289712 11.680 4.525 9.449 0.2643 -0.5037 1.4282 +59369TIP3 OH289713 7.627 9.551 9.873 -0.0656 -0.1581 -0.2789 +59369TIP3 H189714 7.710 9.561 9.919 -1.1512 0.9039 1.5688 +59369TIP3 H289715 7.598 9.462 9.895 -0.4853 0.2748 1.0000 +59370TIP3 OH289716 8.023 1.495 12.554 0.2383 -0.5452 -0.0125 +59370TIP3 H189717 8.095 1.433 12.540 1.3767 0.7673 -0.1923 +59370TIP3 H289718 7.998 1.482 12.645 -0.2485 -1.9764 -0.3246 +59371TIP3 OH289719 10.467 0.841 14.026 0.3169 -0.8601 0.9751 +59371TIP3 H189720 10.480 0.782 13.953 1.3303 -0.8146 1.0986 +59371TIP3 H289721 10.451 0.927 13.986 -0.3394 -1.0581 0.8059 +59372TIP3 OH289722 5.733 4.467 10.970 0.4161 0.3065 0.3075 +59372TIP3 H189723 5.766 4.453 10.881 -2.8931 -2.2325 -0.7257 +59372TIP3 H289724 5.803 4.435 11.027 0.9474 -2.2789 -1.5894 +59373TIP3 OH289725 9.998 3.747 11.270 -0.5026 -0.1215 0.3061 +59373TIP3 H189726 9.916 3.791 11.291 -0.7962 -1.0594 1.2016 +59373TIP3 H289727 10.060 3.780 11.335 0.0963 1.2589 -0.9092 +59374TIP3 OH289728 4.209 6.908 12.003 -0.6328 -0.3672 0.6346 +59374TIP3 H189729 4.250 6.939 11.922 -0.4282 0.5068 1.0563 +59374TIP3 H289730 4.115 6.912 11.985 -0.5740 -0.9235 0.1798 +59375TIP3 OH289731 2.294 9.955 9.043 0.1506 -0.0332 0.1071 +59375TIP3 H189732 2.378 9.909 9.034 -0.8551 -2.1342 0.7185 +59375TIP3 H289733 2.234 9.888 9.076 -1.5079 1.7012 0.7935 +59376TIP3 OH289734 0.068 2.210 2.735 0.1371 0.7657 0.4276 +59376TIP3 H189735 0.127 2.135 2.728 -1.4447 -0.5680 0.7846 +59376TIP3 H289736 0.120 2.277 2.781 1.6881 0.0341 -0.1721 +59377TIP3 OH289737 11.587 7.327 12.084 -0.0604 0.1080 0.2951 +59377TIP3 H189738 11.589 7.351 11.991 1.6072 1.4956 0.6299 +59377TIP3 H289739 11.543 7.400 12.127 -0.0064 -0.0916 0.6892 +59378TIP3 OH289740 6.396 6.983 14.176 -0.0101 -0.8630 0.1778 +59378TIP3 H189741 6.430 7.043 14.243 0.1528 -0.2942 -0.4071 +59378TIP3 H289742 6.440 6.900 14.193 0.3167 -0.6159 0.5368 +59379TIP3 OH289743 4.901 8.174 11.569 0.0467 -0.0514 0.7561 +59379TIP3 H189744 4.829 8.128 11.612 -0.0132 0.5413 1.3001 +59379TIP3 H289745 4.907 8.257 11.615 0.8419 0.0562 0.4672 +59380TIP3 OH289746 1.236 2.306 22.349 0.2684 -0.4255 -0.3662 +59380TIP3 H189747 1.204 2.235 22.405 1.1769 -0.0843 0.6270 +59380TIP3 H289748 1.236 2.383 22.406 0.9710 -0.0155 -0.9013 +59381TIP3 OH289749 1.516 1.190 10.844 0.2362 -0.1093 0.3722 +59381TIP3 H189750 1.447 1.155 10.900 1.0154 0.1968 1.5613 +59381TIP3 H289751 1.475 1.264 10.799 -0.0148 0.6156 1.7144 +59382TIP3 OH289752 11.171 4.607 22.073 -0.3731 0.1255 0.0624 +59382TIP3 H189753 11.232 4.631 22.003 -0.9601 2.1738 0.1707 +59382TIP3 H289754 11.226 4.603 22.152 0.1103 -1.1501 -0.3106 +59383TIP3 OH289755 9.411 6.444 11.136 -0.4469 0.0844 0.3118 +59383TIP3 H189756 9.324 6.406 11.153 -0.6566 0.4691 0.1085 +59383TIP3 H289757 9.394 6.517 11.076 0.1773 -0.6861 -0.8406 +59384TIP3 OH289758 4.572 2.422 13.318 -0.2075 -0.0574 0.2059 +59384TIP3 H189759 4.507 2.436 13.250 -2.1627 -0.0669 1.9716 +59384TIP3 H289760 4.576 2.505 13.365 -1.0861 -0.9136 1.8555 +59385TIP3 OH289761 6.802 7.397 14.717 -0.4671 0.7427 0.1966 +59385TIP3 H189762 6.813 7.310 14.755 -2.5774 0.7926 1.0927 +59385TIP3 H289763 6.880 7.411 14.664 0.3276 -1.3226 0.7403 +59386TIP3 OH289764 2.250 0.746 12.796 0.1055 -0.1200 -0.2993 +59386TIP3 H189765 2.277 0.660 12.829 0.9890 0.0386 -0.5917 +59386TIP3 H289766 2.320 0.805 12.823 -1.2160 0.8142 1.2365 +59387TIP3 OH289767 3.629 8.802 12.766 -0.0452 -0.0221 -0.2272 +59387TIP3 H189768 3.681 8.852 12.704 -0.5884 -0.5223 -1.1087 +59387TIP3 H289769 3.584 8.737 12.712 0.0113 -0.9226 0.7864 +59388TIP3 OH289770 7.407 5.721 13.239 0.6575 -0.1677 0.0652 +59388TIP3 H189771 7.406 5.801 13.186 0.7353 1.4189 2.2806 +59388TIP3 H289772 7.343 5.738 13.308 0.2046 -2.3249 0.2379 +59389TIP3 OH289773 8.470 11.399 1.328 -0.6884 0.0249 -0.5701 +59389TIP3 H189774 8.437 11.411 1.240 0.4462 -2.4226 -1.4163 +59389TIP3 H289775 8.565 11.392 1.318 -0.4062 0.8609 1.0258 +59390TIP3 OH289776 10.156 8.281 11.834 -0.0165 0.2568 -0.1117 +59390TIP3 H189777 10.204 8.344 11.887 -1.0329 1.5620 -0.6884 +59390TIP3 H289778 10.105 8.335 11.773 -2.0894 -1.0635 0.3755 +59391TIP3 OH289779 2.078 4.626 13.308 -0.3820 0.1371 0.0898 +59391TIP3 H189780 2.125 4.544 13.326 0.7644 1.3220 3.2971 +59391TIP3 H289781 1.986 4.606 13.325 -0.1841 -0.6134 0.3108 +59392TIP3 OH289782 6.112 1.700 8.015 0.2691 -0.2614 -0.9322 +59392TIP3 H189783 6.121 1.682 8.109 0.2428 0.0465 -0.8694 +59392TIP3 H289784 6.054 1.777 8.011 1.1446 0.4031 -1.1456 +59393TIP3 OH289785 8.801 7.401 12.517 0.2455 -0.5981 0.0631 +59393TIP3 H189786 8.887 7.442 12.532 -1.3746 3.2903 -0.0046 +59393TIP3 H289787 8.752 7.418 12.598 -0.8850 -1.6039 -0.3806 +59394TIP3 OH289788 0.862 8.676 8.133 -0.7464 -0.0336 -0.0973 +59394TIP3 H189789 0.897 8.730 8.204 -1.5520 -0.1641 0.4170 +59394TIP3 H289790 0.786 8.724 8.101 -1.0157 -0.4851 -0.1499 +59395TIP3 OH289791 11.372 3.003 7.280 0.7501 -0.1398 0.1879 +59395TIP3 H189792 11.434 3.053 7.227 0.2390 1.0453 0.6888 +59395TIP3 H289793 11.287 3.044 7.263 0.1470 -1.4562 -0.1428 +59396TIP3 OH289794 10.005 6.181 2.616 -0.1504 0.0203 -0.4258 +59396TIP3 H189795 9.990 6.232 2.695 1.7947 1.0387 -0.6369 +59396TIP3 H289796 9.977 6.238 2.544 0.5193 0.1799 -0.5760 +59397TIP3 OH289797 9.417 3.705 3.948 0.5191 0.2909 -0.0349 +59397TIP3 H189798 9.395 3.749 4.030 -0.3731 1.1235 -0.6947 +59397TIP3 H289799 9.499 3.746 3.921 1.5991 -1.0051 1.1411 +59398TIP3 OH289800 8.479 9.207 14.753 0.2961 0.5184 0.1959 +59398TIP3 H189801 8.545 9.142 14.780 -0.4507 -0.4393 -0.2151 +59398TIP3 H289802 8.490 9.213 14.658 -0.2056 0.3426 0.1250 +59399TIP3 OH289803 11.213 10.734 13.829 -0.2585 0.3995 -0.2792 +59399TIP3 H189804 11.282 10.686 13.783 -1.3263 -0.2100 -1.2909 +59399TIP3 H289805 11.216 10.822 13.790 -0.1320 0.3414 -0.4048 +59400TIP3 OH289806 0.693 9.393 10.089 0.1266 0.3731 -0.5529 +59400TIP3 H189807 0.753 9.375 10.016 0.9508 -1.3274 0.4914 +59400TIP3 H289808 0.608 9.365 10.056 -0.2576 2.9544 -2.1064 +59401TIP3 OH289809 7.452 3.469 9.944 -0.1931 -0.3344 -0.1735 +59401TIP3 H189810 7.503 3.549 9.953 -0.8124 0.2067 -1.3132 +59401TIP3 H289811 7.460 3.426 10.029 0.6365 0.6377 0.2603 +59402TIP3 OH289812 1.463 8.103 8.632 -0.1624 0.1770 -0.5953 +59402TIP3 H189813 1.475 8.190 8.668 -0.5723 0.6506 -1.5706 +59402TIP3 H289814 1.458 8.045 8.709 0.0159 1.0137 0.0553 +59403TIP3 OH289815 5.773 10.973 15.994 0.5748 -0.1750 -0.4158 +59403TIP3 H189816 5.723 10.903 16.036 1.1371 -0.5543 -0.3712 +59403TIP3 H289817 5.723 10.995 15.916 -1.4331 1.7367 1.2805 +59404TIP3 OH289818 7.359 0.472 20.759 -0.2050 -0.0155 -0.1817 +59404TIP3 H189819 7.378 0.563 20.782 -0.4735 0.1077 -0.4441 +59404TIP3 H289820 7.443 0.427 20.769 -0.4186 -0.1134 1.6796 +59405TIP3 OH289821 5.910 10.498 13.866 0.4968 -0.3172 -0.3212 +59405TIP3 H189822 5.837 10.560 13.859 0.3329 -0.4447 0.2165 +59405TIP3 H289823 5.880 10.433 13.930 -0.3140 -2.2821 -2.5541 +59406TIP3 OH289824 2.566 7.682 1.406 -0.1991 -1.2851 -0.3456 +59406TIP3 H189825 2.587 7.735 1.329 -2.0914 -1.6062 -1.1293 +59406TIP3 H289826 2.622 7.718 1.475 0.9164 -0.4169 -1.6275 +59407TIP3 OH289827 7.677 6.317 12.045 -0.2718 -0.1068 0.2830 +59407TIP3 H189828 7.710 6.406 12.058 -0.2095 -0.2840 1.4742 +59407TIP3 H289829 7.752 6.268 12.012 -0.1625 0.1550 0.1359 +59408TIP3 OH289830 1.682 2.372 11.343 0.0607 -0.1054 0.2362 +59408TIP3 H189831 1.771 2.352 11.314 0.3719 0.4159 0.8237 +59408TIP3 H289832 1.693 2.420 11.425 -0.7413 0.4692 0.0232 +59409TIP3 OH289833 0.848 11.518 14.254 0.5524 -0.1038 0.1425 +59409TIP3 H189834 0.892 11.505 14.338 0.1200 -1.2188 0.2211 +59409TIP3 H289835 0.766 11.469 14.262 1.0458 -1.2618 -1.3346 +59410TIP3 OH289836 2.263 1.086 10.968 0.1315 -0.2874 0.8012 +59410TIP3 H189837 2.183 1.039 10.947 1.0319 -1.8046 0.6116 +59410TIP3 H289838 2.241 1.178 10.955 -1.1696 -0.7608 -0.6188 +59411TIP3 OH289839 0.477 1.751 10.975 0.3151 0.2532 0.3333 +59411TIP3 H189840 0.436 1.749 10.889 0.9920 0.6673 -0.0083 +59411TIP3 H289841 0.422 1.696 11.030 0.3687 -0.7274 -0.5784 +59412TIP3 OH289842 2.523 11.336 20.535 -0.6778 0.3002 -0.5409 +59412TIP3 H189843 2.431 11.329 20.510 -1.0940 0.6664 0.8171 +59412TIP3 H289844 2.570 11.287 20.467 -1.9424 -0.6240 -0.7781 +59413TIP3 OH289845 10.508 11.328 10.284 0.6695 0.4353 -0.0409 +59413TIP3 H189846 10.545 11.246 10.317 -0.9407 -0.0026 0.7630 +59413TIP3 H289847 10.583 11.387 10.277 2.1093 -1.5002 -2.0188 +59414TIP3 OH289848 9.021 2.988 13.889 -0.4860 0.6036 -0.1648 +59414TIP3 H189849 8.929 2.980 13.912 0.2670 -1.1367 2.8314 +59414TIP3 H289850 9.052 3.064 13.940 0.0901 0.1058 0.2384 +59415TIP3 OH289851 8.261 0.747 10.225 0.2681 0.2645 0.6436 +59415TIP3 H189852 8.293 0.696 10.151 1.3957 -2.2583 2.7214 +59415TIP3 H289853 8.168 0.761 10.206 0.5680 -0.1065 -1.3102 +59416TIP3 OH289854 8.861 7.423 15.107 0.5553 0.2833 -0.2577 +59416TIP3 H189855 8.934 7.478 15.080 0.4046 0.1167 -1.0406 +59416TIP3 H289856 8.880 7.338 15.067 0.4057 -0.0242 0.3169 +59417TIP3 OH289857 3.970 7.892 14.243 0.2361 0.2312 0.2328 +59417TIP3 H189858 3.890 7.930 14.206 -0.1586 0.1767 1.0067 +59417TIP3 H289859 4.002 7.832 14.175 0.5291 1.4499 -0.7584 +59418TIP3 OH289860 0.484 1.650 13.018 -0.4419 -0.1454 -0.0513 +59418TIP3 H189861 0.571 1.690 13.009 -1.4351 1.9349 -1.1337 +59418TIP3 H289862 0.460 1.665 13.109 0.4364 -0.9947 0.3283 +59419TIP3 OH289863 0.627 4.722 14.325 -0.0026 0.9800 0.0320 +59419TIP3 H189864 0.700 4.705 14.266 -0.7812 1.1835 -1.0359 +59419TIP3 H289865 0.663 4.776 14.395 0.7844 1.3717 -0.6661 +59420TIP3 OH289866 4.158 4.027 20.946 -0.2932 0.5182 -0.2123 +59420TIP3 H189867 4.121 4.115 20.945 3.1898 2.1436 -1.1855 +59420TIP3 H289868 4.158 4.000 20.854 -1.9360 -0.8433 0.1484 +59421TIP3 OH289869 6.028 6.993 14.801 -0.9074 -0.1228 0.4175 +59421TIP3 H189870 6.119 6.975 14.825 -0.9927 -1.1564 0.0377 +59421TIP3 H289871 5.985 6.907 14.805 -1.1945 -0.1794 -2.2068 +59422TIP3 OH289872 9.231 8.628 15.524 -0.2705 -0.0607 0.3963 +59422TIP3 H189873 9.149 8.618 15.475 0.1333 -0.7577 -0.1484 +59422TIP3 H289874 9.276 8.701 15.482 0.1374 -0.7422 -0.3857 +59423TIP3 OH289875 5.701 8.113 6.819 -0.8209 0.2000 -0.0998 +59423TIP3 H189876 5.791 8.117 6.853 -0.6742 1.8382 -0.6140 +59423TIP3 H289877 5.708 8.147 6.729 -1.9232 0.1345 -0.2184 +59424TIP3 OH289878 10.355 4.898 3.530 -0.0657 0.5227 0.2499 +59424TIP3 H189879 10.377 4.913 3.439 1.5129 -0.3659 0.4559 +59424TIP3 H289880 10.335 4.985 3.565 -1.1402 0.8237 -1.0135 +59425TIP3 OH289881 8.345 10.823 10.952 -0.0931 0.4141 -0.3890 +59425TIP3 H189882 8.400 10.745 10.962 -3.4767 -1.9031 2.3918 +59425TIP3 H289883 8.302 10.811 10.867 1.9017 1.1838 -1.5918 +59426TIP3 OH289884 3.950 9.923 8.238 -0.0419 -0.3024 0.4123 +59426TIP3 H189885 3.915 9.843 8.276 1.0091 -1.2496 -0.5632 +59426TIP3 H289886 3.945 9.910 8.144 2.1442 -0.1675 0.2187 +59427TIP3 OH289887 6.042 2.592 15.739 0.0400 0.0996 -0.8379 +59427TIP3 H189888 6.042 2.588 15.643 0.4238 -0.2940 -0.8235 +59427TIP3 H289889 5.951 2.613 15.761 -0.4531 -1.4429 -1.2323 +59428TIP3 OH289890 2.477 2.444 2.222 -0.1666 0.0601 -0.2336 +59428TIP3 H189891 2.482 2.374 2.287 0.1786 0.5662 0.2988 +59428TIP3 H289892 2.473 2.524 2.274 0.8390 0.5209 -0.8317 +59429TIP3 OH289893 4.212 7.189 12.261 0.0117 -0.0355 0.3218 +59429TIP3 H189894 4.201 7.254 12.331 -1.1193 0.4613 -0.2970 +59429TIP3 H289895 4.155 7.220 12.190 0.7246 -0.8198 -0.6220 +59430TIP3 OH289896 2.561 0.104 7.955 -0.3050 -0.3972 -0.3213 +59430TIP3 H189897 2.474 0.068 7.973 -0.2930 0.4528 1.6832 +59430TIP3 H289898 2.551 0.198 7.971 0.7227 -0.1282 -1.1824 +59431TIP3 OH289899 2.012 1.868 12.184 -0.5065 -0.6582 0.5623 +59431TIP3 H189900 1.954 1.793 12.169 1.7320 -2.5971 0.9570 +59431TIP3 H289901 2.060 1.877 12.102 1.3584 -1.6813 1.4873 +59432TIP3 OH289902 10.072 8.623 14.694 -0.3474 -0.5550 0.1538 +59432TIP3 H189903 10.005 8.595 14.757 -0.7651 0.9582 0.4153 +59432TIP3 H289904 10.031 8.613 14.608 -0.8824 0.2408 0.3073 +59433TIP3 OH289905 6.708 10.925 2.937 -0.2051 -0.3619 0.0772 +59433TIP3 H189906 6.706 10.973 2.854 -0.8324 1.9715 1.3441 +59433TIP3 H289907 6.788 10.955 2.980 -0.0251 -1.3405 0.4287 +59434TIP3 OH289908 6.445 5.502 13.657 0.1846 -0.3600 0.3337 +59434TIP3 H189909 6.457 5.409 13.641 1.3584 -0.2120 0.2140 +59434TIP3 H289910 6.363 5.524 13.614 -0.8832 -1.6255 1.6379 +59435TIP3 OH289911 2.185 7.730 14.561 0.2385 0.3705 0.2705 +59435TIP3 H189912 2.195 7.665 14.630 -0.4588 0.3471 0.3631 +59435TIP3 H289913 2.093 7.722 14.534 -0.1353 2.0034 0.9734 +59436TIP3 OH289914 11.698 5.464 11.234 -0.0966 0.0629 0.1018 +59436TIP3 H189915 11.658 5.482 11.149 -1.4321 -1.9973 0.2415 +59436TIP3 H289916 11.740 5.378 11.224 -0.3870 -0.2797 1.5474 +59437TIP3 OH289917 4.883 5.298 13.519 0.5036 -0.0656 0.0822 +59437TIP3 H189918 4.899 5.392 13.532 0.1010 0.1696 -0.9634 +59437TIP3 H289919 4.968 5.257 13.534 1.2696 0.7328 -1.6603 +59438TIP3 OH289920 5.878 5.733 3.138 -0.2143 -0.3150 0.6802 +59438TIP3 H189921 5.795 5.688 3.125 -0.4810 0.1390 0.8195 +59438TIP3 H289922 5.863 5.822 3.107 0.6272 -0.5967 -0.6270 +59439TIP3 OH289923 5.066 6.241 13.367 -0.1115 0.2415 -0.1569 +59439TIP3 H189924 5.131 6.218 13.434 0.6584 1.2649 -0.5175 +59439TIP3 H289925 5.118 6.271 13.293 -0.9928 0.3645 -0.7425 +59440TIP3 OH289926 3.422 7.605 20.134 0.0419 0.3929 -0.0140 +59440TIP3 H189927 3.464 7.527 20.169 -0.5828 -0.2208 -0.6131 +59440TIP3 H289928 3.465 7.678 20.179 -1.5497 -0.3651 2.9937 +59441TIP3 OH289929 3.962 11.220 9.339 -0.0321 0.0093 -0.1623 +59441TIP3 H189930 4.036 11.173 9.301 -0.0669 1.4144 -2.1972 +59441TIP3 H289931 3.996 11.258 9.420 0.6368 -1.5763 0.3349 +59442TIP3 OH289932 2.080 1.337 8.317 0.2052 -0.1184 0.3807 +59442TIP3 H189933 2.073 1.393 8.239 -0.1998 -1.0913 -0.3034 +59442TIP3 H289934 2.069 1.248 8.283 -1.9275 -0.4612 1.8031 +59443TIP3 OH289935 5.250 7.520 9.059 0.2056 0.2469 0.2506 +59443TIP3 H189936 5.222 7.585 8.995 2.3892 0.5979 -0.4390 +59443TIP3 H289937 5.262 7.570 9.140 1.1668 0.5909 -0.0893 +59444TIP3 OH289938 10.620 7.404 0.525 0.1103 -0.6106 0.0212 +59444TIP3 H189939 10.604 7.460 0.600 -0.9649 -0.5379 -0.2428 +59444TIP3 H289940 10.574 7.322 0.546 0.0443 -0.6924 -0.4279 +59445TIP3 OH289941 7.769 1.415 19.908 0.1612 0.1488 0.6211 +59445TIP3 H189942 7.835 1.475 19.944 -1.3597 1.0184 2.0778 +59445TIP3 H289943 7.729 1.463 19.836 0.1969 0.1476 0.6011 +59446TIP3 OH289944 10.313 7.282 12.993 0.1285 0.1110 -0.1039 +59446TIP3 H189945 10.276 7.201 12.958 2.6667 -1.3888 0.4330 +59446TIP3 H289946 10.305 7.273 13.088 -0.1069 0.7939 -0.0540 +59447TIP3 OH289947 0.026 2.646 9.833 0.0246 0.3787 0.3626 +59447TIP3 H189948 0.025 2.739 9.852 -0.6247 0.1558 1.4746 +59447TIP3 H289949 0.032 2.603 9.918 3.5135 -0.6062 -0.2115 +59448TIP3 OH289950 11.666 1.384 21.376 -0.4577 0.2009 0.0143 +59448TIP3 H189951 11.623 1.457 21.420 -2.5310 -1.8834 1.6545 +59448TIP3 H289952 11.707 1.334 21.447 -0.4856 -1.1285 -0.8816 +59449TIP3 OH289953 5.122 5.724 14.112 1.0164 0.3873 -0.6081 +59449TIP3 H189954 5.161 5.636 14.111 0.2722 -0.0913 2.4439 +59449TIP3 H289955 5.197 5.783 14.121 1.4174 -0.0517 -0.9972 +59450TIP3 OH289956 3.077 10.165 8.975 -0.2306 -0.5778 -0.4845 +59450TIP3 H189957 2.991 10.125 8.986 -1.1880 1.4437 -0.2744 +59450TIP3 H289958 3.066 10.229 8.906 1.0051 -0.0018 -0.1812 +59451TIP3 OH289959 3.260 7.761 9.115 0.1245 -0.2176 -0.0236 +59451TIP3 H189960 3.286 7.721 9.198 -0.6098 -0.2542 0.1913 +59451TIP3 H289961 3.194 7.701 9.079 -0.1238 0.1973 -0.2637 +59452TIP3 OH289962 0.211 3.942 10.949 -0.2162 -0.2962 0.1991 +59452TIP3 H189963 0.258 4.024 10.962 -0.4530 0.1173 -1.3480 +59452TIP3 H289964 0.137 3.946 11.009 -0.7659 1.0767 -0.5108 +59453TIP3 OH289965 4.730 2.768 4.076 0.2828 -0.6595 0.3236 +59453TIP3 H189966 4.649 2.788 4.122 0.4011 -0.0201 0.2665 +59453TIP3 H289967 4.784 2.846 4.088 -0.4745 0.4683 -2.6964 +59454TIP3 OH289968 6.883 7.318 10.214 0.1260 -0.2146 0.3259 +59454TIP3 H189969 6.803 7.328 10.266 0.0879 -0.3627 0.2972 +59454TIP3 H289970 6.920 7.406 10.209 0.6240 -0.3620 1.3763 +59455TIP3 OH289971 4.124 9.159 13.019 -0.1962 -0.0012 0.4160 +59455TIP3 H189972 4.090 9.210 12.945 0.9603 0.6055 0.2854 +59455TIP3 H289973 4.197 9.109 12.982 -1.4218 -1.9487 0.4914 +59456TIP3 OH289974 0.895 10.783 21.347 0.0230 -0.0729 -0.2467 +59456TIP3 H189975 0.910 10.700 21.392 0.5129 0.2282 0.1648 +59456TIP3 H289976 0.806 10.808 21.372 -0.0758 -0.4031 -0.2585 +59457TIP3 OH289977 4.575 3.420 21.085 0.2849 -0.4624 1.3212 +59457TIP3 H189978 4.626 3.463 21.153 -1.6375 0.9639 1.9514 +59457TIP3 H289979 4.630 3.348 21.055 2.9151 1.3586 1.4778 +59458TIP3 OH289980 8.474 1.100 15.037 0.2627 -0.1325 0.2081 +59458TIP3 H189981 8.490 1.033 15.104 1.7485 -0.7308 -0.6857 +59458TIP3 H289982 8.519 1.066 14.959 1.4359 2.1001 -0.1612 +59459TIP3 OH289983 0.702 8.847 14.199 0.6052 -1.2154 -0.1960 +59459TIP3 H189984 0.652 8.872 14.277 -0.0255 -2.5105 -0.1550 +59459TIP3 H289985 0.771 8.913 14.193 -0.7736 0.3217 0.0632 +59460TIP3 OH289986 8.812 0.353 13.197 0.2575 -0.3673 -0.1964 +59460TIP3 H189987 8.809 0.442 13.232 -1.4844 -0.3621 -0.2338 +59460TIP3 H289988 8.769 0.300 13.265 -1.3229 -0.6829 -1.3886 +59461TIP3 OH289989 1.650 5.748 13.227 -0.6018 -0.1983 -0.5084 +59461TIP3 H189990 1.563 5.783 13.243 -1.1115 -1.0633 -1.3454 +59461TIP3 H289991 1.709 5.817 13.259 -1.5771 0.7547 -0.6926 +59462TIP3 OH289992 3.126 9.405 11.767 0.6053 -0.1659 0.5566 +59462TIP3 H189993 3.047 9.395 11.714 -1.4642 1.1144 3.2247 +59462TIP3 H289994 3.128 9.327 11.822 1.4704 -0.3635 0.2749 +59463TIP3 OH289995 1.179 8.657 3.094 -0.0897 -0.1211 0.2847 +59463TIP3 H189996 1.158 8.702 3.012 0.6929 -1.0142 -0.4324 +59463TIP3 H289997 1.152 8.567 3.079 0.4102 -0.3706 0.8686 +59464TIP3 OH289998 3.172 9.692 14.335 0.7563 -0.0577 -0.0937 +59464TIP3 H189999 3.092 9.651 14.368 0.8877 0.3169 0.7130 +59464TIP3 H290000 3.142 9.774 14.294 0.5897 -0.5405 -0.9759 +59465TIP3 OH290001 3.628 0.534 22.116 0.1752 -0.3987 0.6200 +59465TIP3 H190002 3.536 0.534 22.144 -0.4181 0.2182 -1.2092 +59465TIP3 H290003 3.676 0.504 22.193 -1.4638 0.1427 1.9153 +59466TIP3 OH290004 3.048 3.286 9.617 0.2691 -0.4246 -0.0418 +59466TIP3 H190005 2.998 3.221 9.667 -2.2339 0.6172 -1.0021 +59466TIP3 H290006 3.041 3.366 9.670 -1.2755 0.3473 -1.3124 +59467TIP3 OH290007 11.681 8.647 20.694 0.1773 0.6970 -0.3746 +59467TIP3 H190008 11.721 8.649 20.781 -1.1545 0.9663 0.2520 +59467TIP3 H290009 11.676 8.738 20.667 -2.3870 0.9769 0.7268 +59468TIP3 OH290010 10.112 9.545 9.482 0.0916 -0.2854 -0.2927 +59468TIP3 H190011 10.089 9.576 9.394 0.1977 -2.1284 -1.0002 +59468TIP3 H290012 10.207 9.533 9.479 0.3388 1.2154 0.6243 +59469TIP3 OH290013 5.468 1.130 10.844 -0.1437 0.1852 -0.2649 +59469TIP3 H190014 5.401 1.111 10.778 1.9194 -1.7992 -1.9710 +59469TIP3 H290015 5.532 1.183 10.797 0.3885 0.4612 0.7707 +59470TIP3 OH290016 8.376 9.077 9.044 0.2624 -0.1780 0.3283 +59470TIP3 H190017 8.337 9.158 9.077 -0.9320 -0.9016 0.7570 +59470TIP3 H290018 8.356 9.075 8.951 0.3811 0.0642 0.2984 +59471TIP3 OH290019 9.070 9.876 3.682 0.6780 -0.3116 -0.3200 +59471TIP3 H190020 9.038 9.957 3.722 -1.8505 -1.4560 0.1376 +59471TIP3 H290021 9.139 9.846 3.741 1.2955 1.2176 -0.2200 +59472TIP3 OH290022 4.789 2.237 10.944 0.8134 -0.6340 -0.1160 +59472TIP3 H190023 4.875 2.280 10.944 0.8569 -0.7045 0.4254 +59472TIP3 H290024 4.731 2.301 10.985 0.2248 0.1049 -1.9917 +59473TIP3 OH290025 7.039 9.909 23.383 0.1268 0.3330 0.2422 +59473TIP3 H190026 7.044 9.873 23.294 1.3039 2.3948 -0.6107 +59473TIP3 H290027 6.945 9.915 23.401 -0.1193 -1.7081 -0.1177 +59474TIP3 OH290028 2.351 11.413 12.118 0.3678 0.6682 0.1908 +59474TIP3 H190029 2.433 11.457 12.095 0.2850 0.5573 -0.3327 +59474TIP3 H290030 2.369 11.320 12.104 -0.0366 0.6923 -0.5417 +59475TIP3 OH290031 10.850 1.905 19.523 -0.3364 -0.5701 -0.0018 +59475TIP3 H190032 10.909 1.914 19.449 0.2873 0.5661 0.5983 +59475TIP3 H290033 10.784 1.972 19.510 -0.3853 -0.5529 0.3123 +59476TIP3 OH290034 8.750 0.644 14.817 -0.0367 -0.1243 0.7020 +59476TIP3 H190035 8.669 0.631 14.768 0.3670 0.8832 -0.2697 +59476TIP3 H290036 8.819 0.635 14.751 0.5319 1.0165 1.1124 +59477TIP3 OH290037 0.451 5.921 9.000 -0.0049 0.4883 -0.1843 +59477TIP3 H190038 0.440 5.950 9.090 -0.8464 0.0558 -0.1391 +59477TIP3 H290039 0.542 5.892 8.995 -0.2785 -0.6516 0.8832 +59478TIP3 OH290040 8.559 11.389 13.893 0.4342 -0.2744 0.1331 +59478TIP3 H190041 8.575 11.391 13.798 -2.5739 -1.0741 -0.5219 +59478TIP3 H290042 8.582 11.476 13.924 1.1398 0.1140 -1.4056 +59479TIP3 OH290043 10.972 4.638 11.111 -0.1419 0.0597 -0.2791 +59479TIP3 H190044 10.983 4.660 11.203 -0.9277 0.8576 -0.3643 +59479TIP3 H290045 11.015 4.553 11.101 -1.0037 -0.5751 1.0779 +59480TIP3 OH290046 10.990 11.228 15.377 0.2612 0.3455 0.1066 +59480TIP3 H190047 10.958 11.139 15.391 -1.1664 0.6144 -1.2001 +59480TIP3 H290048 11.026 11.254 15.462 0.2816 -1.2986 0.6339 +59481TIP3 OH290049 2.328 0.929 8.890 -0.1606 -0.1080 0.1350 +59481TIP3 H190050 2.381 0.982 8.949 1.9211 -0.0494 -1.6838 +59481TIP3 H290051 2.380 0.851 8.874 -1.0243 -0.4846 -0.9741 +59482TIP3 OH290052 11.252 8.669 14.558 -0.2986 -0.1550 -0.2092 +59482TIP3 H190053 11.314 8.699 14.491 0.9987 -0.6231 0.7605 +59482TIP3 H290054 11.258 8.735 14.627 -0.0458 -0.7783 0.3752 +59483TIP3 OH290055 3.169 0.998 10.045 -0.3206 0.1682 -0.1983 +59483TIP3 H190056 3.113 0.959 10.112 -0.8257 0.6901 -0.3086 +59483TIP3 H290057 3.258 0.972 10.070 -0.5623 -0.2177 0.2827 +59484TIP3 OH290058 10.257 3.484 14.670 0.4567 -0.5117 0.0267 +59484TIP3 H190059 10.308 3.556 14.633 -1.2482 0.9494 0.3612 +59484TIP3 H290060 10.222 3.438 14.594 1.1741 -0.7306 -0.1828 +59485TIP3 OH290061 6.911 6.704 15.030 0.3034 -0.1145 -0.0020 +59485TIP3 H190062 6.901 6.789 15.073 -0.5925 -0.4610 0.5033 +59485TIP3 H290063 6.886 6.640 15.097 -0.6492 -0.6925 -0.8703 +59486TIP3 OH290064 2.970 3.261 12.570 0.0413 -0.2023 0.2136 +59486TIP3 H190065 2.919 3.243 12.491 2.5188 -2.0697 -1.0861 +59486TIP3 H290066 2.961 3.182 12.623 2.0017 -0.8554 -0.3474 +59487TIP3 OH290067 9.911 6.681 13.939 -0.1529 -0.5072 0.3615 +59487TIP3 H190068 9.994 6.634 13.936 0.2038 -0.0152 1.8034 +59487TIP3 H290069 9.876 6.674 13.850 1.3050 -0.9331 -0.2069 +59488TIP3 OH290070 7.064 5.134 9.433 -0.2614 0.2192 0.2338 +59488TIP3 H190071 7.067 5.114 9.340 1.1107 1.1423 0.0534 +59488TIP3 H290072 7.003 5.208 9.440 1.4741 1.7698 -0.2947 +59489TIP3 OH290073 0.027 3.852 1.481 0.4084 0.0325 -0.0432 +59489TIP3 H190074 -0.004 3.891 1.562 0.4842 -1.4765 0.7602 +59489TIP3 H290075 0.031 3.758 1.500 -0.7576 -0.5298 -2.1716 +59490TIP3 OH290076 11.390 10.436 1.466 -0.2577 0.7768 -0.0132 +59490TIP3 H190077 11.465 10.473 1.513 -0.7610 0.1358 1.3624 +59490TIP3 H290078 11.417 10.435 1.374 0.9152 1.7249 0.2956 +59491TIP3 OH290079 2.482 3.187 11.656 -0.2059 -0.7955 -0.3181 +59491TIP3 H190080 2.457 3.163 11.745 -0.0336 -1.0315 -0.3332 +59491TIP3 H290081 2.422 3.259 11.633 0.1519 -0.3240 0.2092 +59492TIP3 OH290082 10.812 8.599 9.888 -0.2210 0.8208 0.1440 +59492TIP3 H190083 10.789 8.666 9.953 -3.4506 -0.1990 0.2670 +59492TIP3 H290084 10.811 8.645 9.804 -0.6647 1.2911 0.3987 +59493TIP3 OH290085 10.028 11.529 14.365 0.0906 0.3564 0.0173 +59493TIP3 H190086 9.938 11.536 14.333 0.3882 0.6898 -0.7752 +59493TIP3 H290087 10.040 11.606 14.420 -0.0173 0.4691 -0.1149 +59494TIP3 OH290088 10.334 6.748 8.464 -0.9862 0.0268 -0.4608 +59494TIP3 H190089 10.372 6.671 8.422 0.2162 0.4359 -0.1490 +59494TIP3 H290090 10.312 6.806 8.391 -1.1826 -0.2811 -0.6513 +59495TIP3 OH290091 7.049 10.985 13.518 0.1455 0.1539 -0.0610 +59495TIP3 H190092 7.026 10.923 13.449 -0.3341 1.8835 -1.5321 +59495TIP3 H290093 7.145 10.980 13.525 0.1272 -0.5657 -0.3283 +59496TIP3 OH290094 8.323 8.489 10.353 -0.1346 -0.0289 0.0767 +59496TIP3 H190095 8.254 8.428 10.380 -1.2297 1.5100 0.9178 +59496TIP3 H290096 8.275 8.565 10.317 1.1535 0.6340 -0.2853 +59497TIP3 OH290097 4.593 4.084 10.997 -0.0142 0.2354 0.4068 +59497TIP3 H190098 4.689 4.081 10.994 -0.0172 0.2053 -1.6734 +59497TIP3 H290099 4.566 3.992 10.993 -0.1725 0.1631 2.2634 +59498TIP3 OH290100 8.149 10.602 8.943 -0.0984 -0.6520 0.0845 +59498TIP3 H190101 8.202 10.569 9.015 0.2544 -0.5014 -0.1047 +59498TIP3 H290102 8.205 10.667 8.899 -0.7624 0.1679 0.4279 +59499TIP3 OH290103 8.974 5.348 14.560 -0.3030 0.5003 0.3937 +59499TIP3 H190104 8.897 5.400 14.581 -0.5309 0.3292 -0.0122 +59499TIP3 H290105 8.947 5.292 14.487 0.4759 1.1317 -0.4232 +59500TIP3 OH290106 11.089 3.043 22.800 -0.7784 -0.0976 -0.3429 +59500TIP3 H190107 11.080 3.135 22.776 -1.5395 0.3661 1.5225 +59500TIP3 H290108 11.180 3.022 22.780 -0.8783 0.7210 -1.8167 +59501TIP3 OH290109 4.281 10.233 22.391 -0.1166 -0.1810 -0.2342 +59501TIP3 H190110 4.281 10.323 22.423 -0.2589 0.0055 -0.7481 +59501TIP3 H290111 4.334 10.185 22.454 -2.0157 -0.2337 1.4324 +59502TIP3 OH290112 1.333 9.999 15.046 -0.3562 -0.6242 0.4390 +59502TIP3 H190113 1.353 9.964 14.960 -1.0032 -2.4288 0.9684 +59502TIP3 H290114 1.297 10.086 15.029 1.1579 -0.2078 -0.9534 +59503TIP3 OH290115 8.678 8.760 9.813 -0.1679 0.1103 -0.1875 +59503TIP3 H190116 8.666 8.701 9.739 -1.1372 1.2258 -0.9649 +59503TIP3 H290117 8.629 8.720 9.884 -0.3017 -0.3394 -0.5292 +59504TIP3 OH290118 8.143 0.718 15.492 0.5472 0.1915 -0.0155 +59504TIP3 H190119 8.108 0.649 15.548 -1.5576 1.8565 0.8720 +59504TIP3 H290120 8.183 0.780 15.552 -0.2297 1.1791 -0.4966 +59505TIP3 OH290121 3.381 0.245 9.965 0.2292 0.2363 -0.2520 +59505TIP3 H190122 3.432 0.182 9.913 0.8518 1.1578 -0.7758 +59505TIP3 H290123 3.337 0.300 9.900 -0.7738 -0.0085 0.2032 +59506TIP3 OH290124 11.440 10.716 1.072 -0.7732 0.2065 0.6622 +59506TIP3 H190125 11.511 10.682 1.017 -0.8662 -1.5913 1.5674 +59506TIP3 H290126 11.370 10.736 1.010 -0.3826 -0.4469 -0.0154 +59507TIP3 OH290127 11.697 10.319 8.970 0.7045 0.0896 -0.1866 +59507TIP3 H190128 11.640 10.261 9.020 1.9401 -0.9826 0.0317 +59507TIP3 H290129 11.637 10.375 8.921 -0.5370 -1.1945 -0.2072 +59508TIP3 OH290130 7.661 8.672 15.573 -0.1415 0.3375 0.1811 +59508TIP3 H190131 7.590 8.617 15.605 -0.3109 1.0908 1.1663 +59508TIP3 H290132 7.673 8.646 15.482 -1.1191 -0.3710 0.2416 +59509TIP3 OH290133 4.951 11.214 8.641 0.0843 0.5989 -0.5204 +59509TIP3 H190134 4.874 11.192 8.694 1.2303 0.0107 0.9900 +59509TIP3 H290135 4.934 11.175 8.556 -1.2924 0.4954 -0.2156 +59510TIP3 OH290136 4.930 8.506 9.096 -0.4317 0.3343 0.6951 +59510TIP3 H190137 4.857 8.486 9.155 0.5245 -1.1009 1.4622 +59510TIP3 H290138 4.975 8.578 9.138 -0.1616 -0.2204 1.3799 +59511TIP3 OH290139 3.917 5.454 8.269 -0.5029 -0.3347 -0.2086 +59511TIP3 H190140 4.011 5.457 8.256 -0.6864 -0.5931 -1.7756 +59511TIP3 H290141 3.897 5.361 8.279 -0.3481 -0.1526 2.4800 +59512TIP3 OH290142 3.144 1.497 9.751 -0.1145 -0.3943 0.8532 +59512TIP3 H190143 3.185 1.528 9.831 -1.0355 -2.1410 2.0648 +59512TIP3 H290144 3.168 1.404 9.746 2.0041 0.1350 -2.2631 +59513TIP3 OH290145 3.181 11.600 11.222 0.1673 -0.0690 0.0348 +59513TIP3 H190146 3.272 11.621 11.246 0.0411 -1.0175 1.4848 +59513TIP3 H290147 3.151 11.542 11.292 -1.2628 -0.5281 -0.9202 +59514TIP3 OH290148 11.186 0.479 14.512 -0.2761 -0.2574 -0.3115 +59514TIP3 H190149 11.107 0.489 14.565 -0.2382 0.7099 -0.4244 +59514TIP3 H290150 11.246 0.545 14.546 -0.1842 0.2611 -1.4289 +59515TIP3 OH290151 0.273 2.349 11.828 -0.0394 -0.4982 -0.4141 +59515TIP3 H190152 0.271 2.270 11.775 2.0301 -0.4579 -0.6623 +59515TIP3 H290153 0.201 2.403 11.795 -0.3812 -1.5440 -1.4262 +59516TIP3 OH290154 3.094 5.668 20.179 0.1332 -0.2161 0.3010 +59516TIP3 H190155 3.143 5.749 20.192 1.3270 -0.8984 0.1895 +59516TIP3 H290156 3.156 5.599 20.203 -0.3475 -1.1618 -1.0789 +59517TIP3 OH290157 3.382 5.292 11.912 -0.2740 0.4673 -0.0683 +59517TIP3 H190158 3.375 5.240 11.832 0.2712 0.5964 -0.2078 +59517TIP3 H290159 3.467 5.267 11.949 0.2126 1.6152 -0.3882 +59518TIP3 OH290160 11.294 5.844 10.952 0.1576 -0.5799 -0.0524 +59518TIP3 H190161 11.358 5.886 11.010 0.3782 0.6482 -1.1279 +59518TIP3 H290162 11.280 5.908 10.883 -0.5912 -1.7382 -1.0053 +59519TIP3 OH290163 5.471 2.613 7.415 0.3602 0.1262 0.1056 +59519TIP3 H190164 5.417 2.551 7.464 0.5899 -0.3026 -0.1741 +59519TIP3 H290165 5.560 2.577 7.420 0.0691 -1.1449 -2.4545 +59520TIP3 OH290166 1.789 8.730 11.834 0.3023 0.2661 -0.3940 +59520TIP3 H190167 1.818 8.667 11.900 0.6414 0.3068 -0.4975 +59520TIP3 H290168 1.694 8.734 11.844 -0.0875 -2.2667 -2.1456 +59521TIP3 OH290169 4.110 3.775 8.871 -0.2886 0.5726 0.1875 +59521TIP3 H190170 4.044 3.838 8.843 -0.9541 -0.1087 0.1929 +59521TIP3 H290171 4.113 3.785 8.966 1.1054 2.0348 0.0372 +59522TIP3 OH290172 1.546 7.141 11.804 0.5127 -0.1608 0.2354 +59522TIP3 H190173 1.543 7.149 11.708 0.4113 0.3889 0.2818 +59522TIP3 H290174 1.590 7.057 11.819 0.1190 -0.4703 -0.2963 +59523TIP3 OH290175 5.902 4.830 12.726 0.1889 -0.5829 0.3837 +59523TIP3 H190176 5.929 4.819 12.818 -0.9531 0.5706 0.8806 +59523TIP3 H290177 5.912 4.743 12.688 0.8922 -1.0334 1.5418 +59524TIP3 OH290178 6.884 10.507 15.541 0.1387 -0.2015 -0.3582 +59524TIP3 H190179 6.816 10.570 15.565 1.1254 -0.0644 2.4564 +59524TIP3 H290180 6.862 10.428 15.591 0.2394 -1.3149 -2.0053 +59525TIP3 OH290181 6.382 9.631 11.032 0.2384 0.2260 0.1589 +59525TIP3 H190182 6.425 9.714 11.013 0.3904 0.1455 0.1511 +59525TIP3 H290183 6.390 9.581 10.951 0.1605 0.1969 0.1686 +59526TIP3 OH290184 8.464 7.339 8.581 0.3757 0.0440 -0.0477 +59526TIP3 H190185 8.370 7.323 8.579 0.5330 -0.9151 -2.0646 +59526TIP3 H290186 8.480 7.399 8.508 1.0076 2.5829 2.0377 +59527TIP3 OH290187 7.005 5.614 8.001 -0.1189 -0.0159 0.3621 +59527TIP3 H190188 6.931 5.585 8.054 -0.7040 2.0681 0.7717 +59527TIP3 H290189 7.079 5.561 8.031 -0.6227 0.5200 2.7042 +59528TIP3 OH290190 1.512 11.626 12.791 -0.6847 0.3964 0.4344 +59528TIP3 H190191 1.487 11.544 12.834 0.8997 -1.0432 -1.2334 +59528TIP3 H290192 1.593 11.652 12.834 -0.7012 0.5978 0.3436 +59529TIP3 OH290193 11.367 11.236 9.454 0.8816 0.7640 -0.2849 +59529TIP3 H190194 11.410 11.185 9.523 1.9565 0.1359 -1.3746 +59529TIP3 H290195 11.412 11.209 9.373 -1.1375 0.5711 -1.4038 +59530TIP3 OH290196 6.401 1.435 12.849 -0.1329 0.0643 0.1863 +59530TIP3 H190197 6.390 1.341 12.836 1.7777 -0.0189 -1.1683 +59530TIP3 H290198 6.314 1.472 12.831 -0.8434 -1.3949 0.5016 +59531TIP3 OH290199 9.015 9.605 14.016 0.0867 0.0332 -0.0994 +59531TIP3 H190200 9.022 9.520 14.060 -1.2651 -0.9590 -1.7054 +59531TIP3 H290201 8.934 9.599 13.966 -0.0600 2.3137 -0.2190 +59532TIP3 OH290202 4.297 3.116 14.776 -0.0288 -0.1579 -0.4063 +59532TIP3 H190203 4.228 3.176 14.745 -0.5760 0.6050 2.0510 +59532TIP3 H290204 4.250 3.047 14.823 0.6297 -2.4168 -2.8312 +59533TIP3 OH290205 10.605 1.022 8.675 0.1968 1.1583 -0.3593 +59533TIP3 H190206 10.547 0.946 8.665 0.9557 0.1943 1.8425 +59533TIP3 H290207 10.549 1.098 8.657 -1.8979 0.2987 1.9168 +59534TIP3 OH290208 3.171 11.720 8.324 -0.2406 -0.3007 -0.1383 +59534TIP3 H190209 3.237 11.735 8.256 0.9481 0.9780 1.2148 +59534TIP3 H290210 3.143 11.629 8.311 0.2419 -0.2223 -2.0489 +59535TIP3 OH290211 2.786 9.623 10.405 0.0700 -0.6273 -0.0009 +59535TIP3 H190212 2.879 9.623 10.382 -0.0234 -0.3725 -0.3805 +59535TIP3 H290213 2.782 9.579 10.490 0.6475 0.1597 0.4463 +59536TIP3 OH290214 7.030 3.462 8.233 -0.0725 -0.5201 0.6486 +59536TIP3 H190215 7.115 3.498 8.258 0.4842 -1.2455 -0.1447 +59536TIP3 H290216 7.051 3.395 8.168 -1.3336 0.1393 -0.4835 +59537TIP3 OH290217 4.332 8.691 1.465 0.0014 -0.1787 0.0842 +59537TIP3 H190218 4.327 8.763 1.403 0.5600 0.1333 0.4004 +59537TIP3 H290219 4.422 8.692 1.498 0.3819 -1.7631 -0.7890 +59538TIP3 OH290220 1.201 8.203 7.990 0.0900 0.1509 -0.4546 +59538TIP3 H190221 1.269 8.218 7.925 1.8879 0.0831 1.3241 +59538TIP3 H290222 1.152 8.127 7.957 2.1003 -1.0243 -0.8750 +59539TIP3 OH290223 7.418 8.733 9.445 0.7152 -0.1447 -0.1872 +59539TIP3 H190224 7.345 8.791 9.464 0.4036 -1.1306 2.0163 +59539TIP3 H290225 7.462 8.721 9.530 1.4983 -2.1059 -0.7928 +59540TIP3 OH290226 1.123 2.965 8.105 -0.2911 -0.1209 -0.8198 +59540TIP3 H190227 1.204 2.921 8.082 -1.1903 -2.0986 -0.3937 +59540TIP3 H290228 1.131 2.983 8.199 -0.0768 0.2987 -0.9171 +59541TIP3 OH290229 5.723 9.888 10.784 -0.1240 -0.5608 -0.6962 +59541TIP3 H190230 5.797 9.842 10.745 1.2019 2.2508 -1.7499 +59541TIP3 H290231 5.646 9.845 10.745 0.9608 -2.3283 -1.0245 +59542TIP3 OH290232 7.547 1.704 22.195 -0.1819 -0.8379 -0.0128 +59542TIP3 H190233 7.631 1.732 22.159 1.0417 -3.1991 0.7670 +59542TIP3 H290234 7.522 1.774 22.255 0.5032 0.5666 -1.3183 +59543TIP3 OH290235 7.754 8.916 9.694 0.3891 -0.0292 0.2164 +59543TIP3 H190236 7.728 8.951 9.609 -0.0735 0.3484 0.5114 +59543TIP3 H290237 7.678 8.930 9.750 1.0202 0.5603 0.9370 +59544TIP3 OH290238 3.944 5.813 0.659 -0.0057 0.5107 -0.4088 +59544TIP3 H190239 3.867 5.867 0.677 0.9898 1.5739 0.9912 +59544TIP3 H290240 3.959 5.766 0.741 1.4733 1.2105 -0.2368 +59545TIP3 OH290241 9.915 4.979 8.083 0.8215 -0.0199 -0.2540 +59545TIP3 H190242 9.951 4.898 8.048 0.7641 1.0033 -2.8968 +59545TIP3 H290243 9.835 4.994 8.032 -0.1820 0.7745 1.4609 +59546TIP3 OH290244 7.647 1.837 14.963 0.0400 -0.4150 0.6349 +59546TIP3 H190245 7.576 1.801 14.910 0.0664 0.8923 -0.3501 +59546TIP3 H290246 7.604 1.865 15.044 -0.7546 1.0185 -0.2360 +59547TIP3 OH290247 0.737 4.500 9.312 0.4472 0.5058 -0.1826 +59547TIP3 H190248 0.750 4.405 9.322 0.9970 0.3518 -1.8896 +59547TIP3 H290249 0.662 4.507 9.253 1.5746 1.0386 -1.6250 +59548TIP3 OH290250 8.358 10.001 22.114 0.2008 -0.2527 0.7845 +59548TIP3 H190251 8.355 9.906 22.129 2.7909 -0.3500 1.1875 +59548TIP3 H290252 8.341 10.040 22.200 -0.2745 -0.3452 0.7375 +59549TIP3 OH290253 7.310 1.383 10.351 -0.3461 -0.3699 -0.1353 +59549TIP3 H190254 7.241 1.362 10.288 1.4689 -1.1540 -1.9721 +59549TIP3 H290255 7.315 1.479 10.350 -0.1156 -0.3794 -1.4764 +59550TIP3 OH290256 10.304 10.724 12.079 0.1678 0.2516 -0.3833 +59550TIP3 H190257 10.326 10.799 12.024 2.8978 -0.9138 -1.0494 +59550TIP3 H290258 10.388 10.692 12.111 -0.9281 -2.2181 0.2705 +59551TIP3 OH290259 4.225 6.401 14.803 -0.3300 0.2421 -0.8419 +59551TIP3 H190260 4.197 6.475 14.858 -1.4204 0.2748 -1.4335 +59551TIP3 H290261 4.298 6.436 14.752 -0.5709 0.7881 -0.8186 +59552TIP3 OH290262 3.909 6.385 12.966 0.5946 0.3304 -0.3119 +59552TIP3 H190263 3.847 6.362 12.897 -0.4715 -0.3213 0.8269 +59552TIP3 H290264 3.981 6.323 12.957 -1.1649 -2.0873 1.2853 +59553TIP3 OH290265 10.499 0.643 13.185 -0.6475 0.4439 0.2911 +59553TIP3 H190266 10.488 0.588 13.107 -1.5666 -0.4429 1.0203 +59553TIP3 H290267 10.592 0.639 13.204 -0.5738 -0.1630 -0.1674 +59554TIP3 OH290268 10.747 4.146 8.824 -0.0670 -0.4899 0.1903 +59554TIP3 H190269 10.801 4.082 8.871 0.3759 0.7985 1.5229 +59554TIP3 H290270 10.661 4.141 8.866 0.3527 0.7235 1.2604 +59555TIP3 OH290271 8.872 10.967 15.953 -0.0202 0.3348 -0.1716 +59555TIP3 H190272 8.832 10.898 16.005 0.5906 0.1469 0.0522 +59555TIP3 H290273 8.966 10.960 15.970 0.0708 1.0889 -0.3046 +59556TIP3 OH290274 0.933 9.667 11.868 0.1937 0.0457 -0.1508 +59556TIP3 H190275 0.918 9.613 11.790 -0.3660 -1.0677 0.6937 +59556TIP3 H290276 0.889 9.750 11.849 0.1258 -0.1853 -1.0430 +59557TIP3 OH290277 9.056 7.877 14.455 0.4834 0.1470 0.1836 +59557TIP3 H190278 8.965 7.902 14.473 -0.8944 -1.6482 -3.3051 +59557TIP3 H290279 9.096 7.958 14.422 0.7148 1.3312 3.0897 +59558TIP3 OH290280 8.678 0.437 15.030 0.3925 -0.0805 0.2901 +59558TIP3 H190281 8.757 0.487 15.048 1.8916 -0.8708 -3.1651 +59558TIP3 H290282 8.670 0.438 14.934 -1.7509 -3.0105 0.2754 +59559TIP3 OH290283 4.920 6.185 10.514 -0.2846 0.2973 0.3159 +59559TIP3 H190284 4.911 6.276 10.540 -0.2141 0.2797 0.4006 +59559TIP3 H290285 4.916 6.187 10.418 -0.0921 0.4085 0.3105 +59560TIP3 OH290286 1.769 10.412 14.869 0.1910 -0.3456 0.6077 +59560TIP3 H190287 1.683 10.381 14.841 -0.1068 0.9446 -0.0079 +59560TIP3 H290288 1.829 10.340 14.849 -0.7436 -1.2744 1.0801 +59561TIP3 OH290289 6.565 8.575 13.332 1.0374 0.8174 0.4039 +59561TIP3 H190290 6.484 8.524 13.340 0.7976 1.2243 0.6227 +59561TIP3 H290291 6.629 8.527 13.385 0.7550 0.8509 0.7854 +59562TIP3 OH290292 2.969 3.493 13.310 -0.1299 0.4946 0.1536 +59562TIP3 H190293 2.990 3.521 13.399 -0.6440 0.8248 0.1693 +59562TIP3 H290294 2.900 3.552 13.281 -0.0626 0.3019 -0.4179 +59563TIP3 OH290295 8.972 6.021 12.888 0.3721 -0.6000 0.0244 +59563TIP3 H190296 9.067 6.026 12.885 0.3470 2.1516 0.9171 +59563TIP3 H290297 8.949 5.962 12.816 2.7079 -0.7821 -0.6598 +59564TIP3 OH290298 1.446 0.326 13.397 -1.3327 -0.2031 -0.0843 +59564TIP3 H190299 1.492 0.395 13.445 0.9283 -1.7921 0.1516 +59564TIP3 H290300 1.360 0.364 13.379 -0.2513 2.6216 0.1418 +59565TIP3 OH290301 6.689 11.703 9.865 -0.8745 0.4274 0.4242 +59565TIP3 H190302 6.625 11.632 9.866 0.0314 -0.4102 0.6939 +59565TIP3 H290303 6.662 11.757 9.791 -1.4746 -0.3006 0.0878 +59566TIP3 OH290304 5.285 1.433 11.349 -0.1383 -0.6789 -0.4917 +59566TIP3 H190305 5.319 1.453 11.261 -0.1858 -0.7675 -0.5303 +59566TIP3 H290306 5.337 1.488 11.408 0.7988 -1.5896 -0.4486 +59567TIP3 OH290307 7.811 5.807 15.172 -0.0053 0.2379 -0.0098 +59567TIP3 H190308 7.844 5.874 15.232 1.8554 -1.6412 1.1771 +59567TIP3 H290309 7.768 5.857 15.103 0.9029 2.6313 1.0340 +59568TIP3 OH290310 6.703 5.683 9.785 -0.0717 -0.2593 -0.6339 +59568TIP3 H190311 6.729 5.629 9.710 1.3595 2.0014 -1.9076 +59568TIP3 H290312 6.782 5.688 9.839 -1.1491 -2.0282 1.2314 +59569TIP3 OH290313 8.479 3.083 10.066 -0.2305 -0.3059 0.2416 +59569TIP3 H190314 8.467 3.017 10.135 2.6532 2.4308 3.7640 +59569TIP3 H290315 8.428 3.159 10.097 0.1050 0.6085 -1.3429 +59570TIP3 OH290316 6.818 9.777 14.592 -0.2390 -0.0868 0.2289 +59570TIP3 H190317 6.759 9.770 14.667 0.4948 1.4429 0.9883 +59570TIP3 H290318 6.898 9.732 14.620 0.2598 1.0128 0.6384 +59571TIP3 OH290319 3.711 2.573 11.451 0.7818 0.4690 0.0395 +59571TIP3 H190320 3.634 2.559 11.395 0.5831 0.7306 0.2482 +59571TIP3 H290321 3.758 2.489 11.448 -1.0569 -0.7476 2.2998 +59572TIP3 OH290322 1.492 0.550 10.138 0.3172 0.2022 0.1861 +59572TIP3 H190323 1.577 0.507 10.146 1.0848 1.7837 1.0846 +59572TIP3 H290324 1.492 0.616 10.207 -2.2797 -0.7232 1.1623 +59573TIP3 OH290325 11.048 6.344 11.137 0.4807 -0.1738 -0.0389 +59573TIP3 H190326 11.052 6.433 11.172 -0.0853 -0.0754 -0.2156 +59573TIP3 H290327 11.008 6.354 11.051 2.5380 -0.3297 -1.0518 +59574TIP3 OH290328 2.696 7.577 11.492 -0.0712 0.2247 0.5483 +59574TIP3 H190329 2.786 7.546 11.500 -0.3747 -0.5157 1.1567 +59574TIP3 H290330 2.704 7.672 11.486 0.8942 0.0481 -1.7792 +59575TIP3 OH290331 7.435 2.534 13.836 -0.0463 0.1698 0.2457 +59575TIP3 H190332 7.499 2.472 13.870 -1.3585 -0.9122 0.8515 +59575TIP3 H290333 7.370 2.541 13.906 0.0648 2.2762 0.2074 +59576TIP3 OH290334 9.564 9.354 13.284 -0.3113 0.3897 0.2849 +59576TIP3 H190335 9.470 9.336 13.282 0.2120 -2.9455 -1.4792 +59576TIP3 H290336 9.595 9.334 13.196 2.1760 0.7112 0.9927 +59577TIP3 OH290337 2.885 8.082 14.495 0.5553 -0.1797 0.3534 +59577TIP3 H190338 2.901 8.093 14.401 -0.5274 -2.5601 -0.1581 +59577TIP3 H290339 2.825 8.153 14.518 0.2612 -0.0029 -0.9144 +59578TIP3 OH290340 8.437 2.146 10.299 0.2320 -0.2828 0.1160 +59578TIP3 H190341 8.408 2.062 10.264 -0.4835 1.0351 -2.7635 +59578TIP3 H290342 8.530 2.151 10.276 0.4139 -0.4751 0.7739 +59579TIP3 OH290343 9.085 1.413 9.244 -0.0378 0.0830 0.0451 +59579TIP3 H190344 9.074 1.341 9.307 -0.2474 0.7491 0.7787 +59579TIP3 H290345 9.088 1.492 9.298 0.5446 0.5986 -0.7324 +59580TIP3 OH290346 4.742 4.383 13.326 0.0532 0.5550 -0.0401 +59580TIP3 H190347 4.778 4.305 13.368 -0.8628 -0.6770 -1.4459 +59580TIP3 H290348 4.818 4.430 13.293 0.5277 -0.6478 -0.6863 +59581TIP3 OH290349 8.385 7.940 0.376 0.4691 0.0809 -0.1195 +59581TIP3 H190350 8.439 7.913 0.302 0.9420 0.3818 0.1078 +59581TIP3 H290351 8.352 8.026 0.352 -1.2210 -0.7540 -0.9407 +59582TIP3 OH290352 5.909 7.787 10.910 0.1133 0.2042 -0.0053 +59582TIP3 H190353 5.901 7.700 10.948 0.8985 0.0868 -0.0960 +59582TIP3 H290354 5.826 7.802 10.865 0.9276 -1.6309 -2.3402 +59583TIP3 OH290355 7.503 6.903 13.747 0.8786 -0.3866 0.7076 +59583TIP3 H190356 7.528 6.993 13.768 0.1543 -0.4652 2.0082 +59583TIP3 H290357 7.572 6.872 13.689 2.2097 0.3527 1.8323 +59584TIP3 OH290358 8.424 2.336 8.934 0.1685 0.4876 0.3417 +59584TIP3 H190359 8.341 2.317 8.890 0.7348 -1.3761 0.0197 +59584TIP3 H290360 8.452 2.420 8.896 -0.2232 -0.2186 -1.6097 +59585TIP3 OH290361 10.958 1.991 11.563 0.2850 0.0522 -0.0428 +59585TIP3 H190362 10.884 1.985 11.502 -0.2927 -0.8707 0.7211 +59585TIP3 H290363 11.005 1.908 11.551 -1.5808 -1.5757 2.9140 +59586TIP3 OH290364 6.750 6.607 10.261 -0.5266 0.0612 0.0051 +59586TIP3 H190365 6.776 6.516 10.253 -0.7321 -0.2731 2.4623 +59586TIP3 H290366 6.809 6.654 10.202 1.5646 -1.3551 0.8451 +59587TIP3 OH290367 4.830 6.290 12.030 -0.0050 0.0090 0.7782 +59587TIP3 H190368 4.797 6.228 12.095 -1.2868 -0.5917 -0.3970 +59587TIP3 H290369 4.825 6.242 11.947 0.6280 1.1033 0.0882 +59588TIP3 OH290370 11.428 11.148 10.985 -0.2147 -0.1378 -0.0814 +59588TIP3 H190371 11.495 11.094 11.027 0.3259 -0.0586 -0.8277 +59588TIP3 H290372 11.438 11.131 10.892 0.8395 2.1696 -0.4765 +59589TIP3 OH290373 0.450 10.196 11.449 0.0759 -0.0629 0.4179 +59589TIP3 H190374 0.373 10.171 11.500 0.7794 -0.4417 1.3164 +59589TIP3 H290375 0.519 10.137 11.479 0.6360 0.0438 -0.6184 +59590TIP3 OH290376 4.173 1.825 20.335 0.4949 -0.4644 -0.1367 +59590TIP3 H190377 4.086 1.793 20.313 -0.3922 0.4066 1.8153 +59590TIP3 H290378 4.211 1.852 20.252 -0.5518 -2.1296 -1.2045 +59591TIP3 OH290379 9.827 5.822 7.441 0.2622 -0.6039 0.4537 +59591TIP3 H190380 9.850 5.793 7.353 0.7821 1.7039 -0.2240 +59591TIP3 H290381 9.798 5.913 7.430 0.7888 -0.0974 2.7212 +59592TIP3 OH290382 4.331 0.987 10.141 -0.1109 -0.7080 -0.1033 +59592TIP3 H190383 4.363 1.063 10.190 -0.9349 -0.3303 -0.1314 +59592TIP3 H290384 4.372 0.912 10.184 0.9840 -0.2374 -0.2887 +59593TIP3 OH290385 4.044 1.852 15.266 -0.3482 0.2653 0.4944 +59593TIP3 H190386 4.128 1.867 15.222 0.1918 -0.2012 1.3298 +59593TIP3 H290387 4.028 1.932 15.315 -0.2851 0.2785 0.4934 +59594TIP3 OH290388 3.714 9.090 22.794 0.0558 -0.1372 0.5080 +59594TIP3 H190389 3.713 9.186 22.791 1.6565 -0.0977 0.2383 +59594TIP3 H290390 3.773 9.065 22.723 0.9161 -1.2483 1.5690 +59595TIP3 OH290391 9.150 6.002 13.734 0.6686 -0.2944 0.3510 +59595TIP3 H190392 9.090 6.020 13.807 0.1599 -0.4890 -0.0114 +59595TIP3 H290393 9.210 5.937 13.768 -0.7597 -1.8598 0.0210 +59596TIP3 OH290394 11.061 2.974 2.515 -0.2989 0.7125 0.0154 +59596TIP3 H190395 11.012 2.971 2.433 0.2246 -0.4855 -0.2685 +59596TIP3 H290396 11.018 2.909 2.571 1.5298 -1.1404 -0.6019 +59597TIP3 OH290397 0.264 9.448 11.482 0.4634 -0.4591 -0.3051 +59597TIP3 H190398 0.314 9.509 11.427 0.1385 0.1947 0.1167 +59597TIP3 H290399 0.300 9.459 11.569 0.2719 -0.7323 -0.1899 +59598TIP3 OH290400 3.311 0.366 12.754 -0.4723 -0.6439 0.3321 +59598TIP3 H190401 3.352 0.356 12.840 -0.7677 0.8488 0.6622 +59598TIP3 H290402 3.250 0.292 12.748 -0.2002 -0.9575 1.2484 +59599TIP3 OH290403 0.515 6.297 9.387 -0.7932 0.4862 -0.1932 +59599TIP3 H190404 0.534 6.238 9.460 -0.3916 -0.3957 -0.9994 +59599TIP3 H290405 0.554 6.381 9.414 0.8391 -0.2675 -0.1017 +59600TIP3 OH290406 10.022 4.127 11.442 -0.0156 -0.0899 0.0741 +59600TIP3 H190407 9.941 4.106 11.395 0.7846 -1.4733 -0.7424 +59600TIP3 H290408 10.035 4.221 11.428 -1.0875 0.0043 -0.3865 +59601TIP3 OH290409 3.676 1.595 14.930 0.0517 -0.2594 -0.2037 +59601TIP3 H190410 3.734 1.528 14.968 -1.4208 -1.6863 -0.3467 +59601TIP3 H290411 3.719 1.621 14.849 1.1917 -0.2378 0.3944 +59602TIP3 OH290412 7.829 6.784 9.162 0.3471 0.1101 -0.3839 +59602TIP3 H190413 7.878 6.866 9.167 0.6952 -0.1559 0.8374 +59602TIP3 H290414 7.760 6.801 9.097 0.7196 1.1905 -0.5188 +59603TIP3 OH290415 2.742 3.408 21.412 -0.1859 0.4492 0.4650 +59603TIP3 H190416 2.701 3.494 21.425 -0.6002 0.4883 -0.8957 +59603TIP3 H290417 2.672 3.345 21.431 -0.3987 0.4746 -0.1888 +59604TIP3 OH290418 10.967 4.685 7.315 0.6496 -0.2852 -0.0619 +59604TIP3 H190419 11.047 4.648 7.279 0.1514 -2.5209 0.9407 +59604TIP3 H290420 10.902 4.614 7.307 -0.5584 0.5864 1.3666 +59605TIP3 OH290421 8.887 3.252 11.690 -0.1495 0.4530 0.1134 +59605TIP3 H190422 8.981 3.236 11.677 -0.0072 0.9396 0.5462 +59605TIP3 H290423 8.846 3.166 11.675 0.2926 0.3733 -0.7156 +59606TIP3 OH290424 2.339 9.397 10.426 -1.0380 -0.4028 -0.1752 +59606TIP3 H190425 2.252 9.359 10.412 -1.7659 0.7437 0.9824 +59606TIP3 H290426 2.370 9.357 10.507 -0.4548 -0.8201 -0.5906 +59607TIP3 OH290427 2.145 0.674 13.425 -0.2636 0.6284 0.1999 +59607TIP3 H190428 2.085 0.740 13.390 0.6268 0.5066 -1.6961 +59607TIP3 H290429 2.173 0.624 13.348 0.3660 -0.9058 1.3709 +59608TIP3 OH290430 5.909 6.807 9.068 -0.5686 -0.3341 0.1578 +59608TIP3 H190431 5.950 6.852 9.141 -0.9286 -0.6984 0.5943 +59608TIP3 H290432 5.969 6.736 9.047 0.4898 0.8984 -1.1780 +59609TIP3 OH290433 0.375 3.674 10.024 0.1535 0.3823 0.0289 +59609TIP3 H190434 0.304 3.729 10.057 0.7168 0.1603 1.6734 +59609TIP3 H290435 0.442 3.735 9.995 -1.2589 0.6742 -3.1240 +59610TIP3 OH290436 2.832 5.661 20.269 0.3338 0.2936 -0.2935 +59610TIP3 H190437 2.774 5.697 20.202 0.3890 0.6457 -0.1538 +59610TIP3 H290438 2.920 5.676 20.234 0.4576 2.2950 0.7332 +59611TIP3 OH290439 1.711 7.924 22.351 0.1657 0.3711 -0.1054 +59611TIP3 H190440 1.716 7.885 22.264 -2.4736 0.5282 -0.3863 +59611TIP3 H290441 1.751 8.011 22.341 0.9358 -0.0556 -0.8498 +59612TIP3 OH290442 1.473 0.458 12.627 0.0666 0.7962 -0.1206 +59612TIP3 H190443 1.417 0.499 12.693 0.6623 1.1641 0.1683 +59612TIP3 H290444 1.518 0.531 12.584 -0.6685 0.5876 -1.2689 +59613TIP3 OH290445 8.961 5.019 10.972 0.4614 -0.2515 0.5511 +59613TIP3 H190446 8.880 5.069 10.964 0.5440 -0.2624 -0.5949 +59613TIP3 H290447 8.938 4.945 11.029 -0.6806 -0.8984 -0.6669 +59614TIP3 OH290448 8.672 7.866 13.706 0.1696 0.2908 -0.1650 +59614TIP3 H190449 8.601 7.906 13.656 -0.7095 1.6011 2.0170 +59614TIP3 H290450 8.632 7.841 13.789 1.5770 -1.8362 -0.0461 +59615TIP3 OH290451 6.254 8.823 12.190 0.6187 -0.2165 -0.0824 +59615TIP3 H190452 6.179 8.842 12.133 1.1350 -0.2524 -0.7818 +59615TIP3 H290453 6.323 8.794 12.130 1.1804 -0.2254 0.5625 +59616TIP3 OH290454 10.841 8.525 15.797 -0.0882 -0.4087 -0.3211 +59616TIP3 H190455 10.884 8.546 15.880 0.0573 -1.2149 -0.1867 +59616TIP3 H290456 10.773 8.461 15.820 0.0653 -0.7691 -0.8474 +59617TIP3 OH290457 1.345 1.849 8.639 -0.1050 0.3723 -0.9234 +59617TIP3 H190458 1.405 1.822 8.708 -0.7994 -0.7716 -0.7414 +59617TIP3 H290459 1.326 1.941 8.658 1.3361 0.6647 -0.8196 +59618TIP3 OH290460 2.945 9.826 21.538 0.2944 0.1720 0.5989 +59618TIP3 H190461 2.908 9.901 21.491 -1.5101 -0.5006 0.8519 +59618TIP3 H290462 2.870 9.768 21.553 1.7141 -1.9270 -0.0342 +59619TIP3 OH290463 4.133 8.713 9.392 0.4146 0.8960 0.3148 +59619TIP3 H190464 4.171 8.778 9.334 -0.1216 0.9290 -0.0080 +59619TIP3 H290465 4.062 8.758 9.436 -0.7509 0.2313 -0.8030 +59620TIP3 OH290466 2.173 10.431 2.943 0.1213 0.4004 -0.6901 +59620TIP3 H190467 2.185 10.388 2.858 -0.6127 2.1945 -1.7866 +59620TIP3 H290468 2.103 10.495 2.926 -0.4502 0.3943 1.4428 +59621TIP3 OH290469 8.460 8.820 12.531 -0.1675 -0.0135 0.1027 +59621TIP3 H190470 8.512 8.741 12.549 0.6455 0.5501 0.3130 +59621TIP3 H290471 8.455 8.865 12.615 -0.7173 0.1043 0.0077 +59622TIP3 OH290472 8.742 9.267 13.420 -0.2741 0.3433 0.9075 +59622TIP3 H190473 8.759 9.270 13.514 -0.3052 -1.1492 0.9787 +59622TIP3 H290474 8.676 9.199 13.409 -2.9256 2.8260 0.1313 +59623TIP3 OH290475 1.033 9.566 9.723 0.1748 -0.3770 0.0701 +59623TIP3 H190476 0.950 9.584 9.767 0.4810 -0.2701 0.6066 +59623TIP3 H290477 1.007 9.538 9.635 -0.4186 -0.0607 0.1353 +59624TIP3 OH290478 7.829 6.247 11.538 -0.6604 0.7032 0.4528 +59624TIP3 H190479 7.915 6.220 11.572 -0.6467 -0.4602 -0.4435 +59624TIP3 H290480 7.830 6.342 11.545 1.0979 0.7983 -0.3926 +59625TIP3 OH290481 1.066 7.250 14.689 -0.1436 -0.8522 -0.0376 +59625TIP3 H190482 1.016 7.213 14.762 0.8115 -2.3755 -0.1000 +59625TIP3 H290483 1.026 7.335 14.672 -0.5758 -0.5952 2.0589 +59626TIP3 OH290484 6.090 0.427 23.180 -0.4951 -0.4743 0.1815 +59626TIP3 H190485 6.100 0.350 23.125 0.6701 -0.3254 0.1509 +59626TIP3 H290486 6.159 0.419 23.245 -2.0899 -0.8387 1.8905 +59627TIP3 OH290487 7.975 2.065 16.452 -0.1612 -0.0250 0.2545 +59627TIP3 H190488 8.000 2.049 16.543 -0.0168 0.6279 0.3378 +59627TIP3 H290489 8.041 2.126 16.420 0.3256 -0.9774 -0.5810 +59628TIP3 OH290490 2.189 0.773 15.158 -0.3094 0.0684 -0.3215 +59628TIP3 H190491 2.203 0.797 15.250 -0.2007 1.1290 -0.6006 +59628TIP3 H290492 2.123 0.835 15.127 -1.7218 -1.4512 -0.4841 +59629TIP3 OH290493 5.200 9.563 10.309 0.7283 0.0134 0.2645 +59629TIP3 H190494 5.296 9.569 10.311 0.6201 2.2379 1.3320 +59629TIP3 H290495 5.176 9.590 10.220 1.1821 -5.5001 -1.9118 +59630TIP3 OH290496 7.886 1.399 10.346 -0.1248 -0.3901 0.1236 +59630TIP3 H190497 7.910 1.490 10.325 0.0537 -0.8069 -1.6037 +59630TIP3 H290498 7.882 1.398 10.441 1.6219 1.0033 0.2891 +59631TIP3 OH290499 10.161 7.533 8.361 -0.2328 0.5522 0.5309 +59631TIP3 H190500 10.218 7.609 8.360 -2.2065 2.1133 -0.2939 +59631TIP3 H290501 10.147 7.512 8.269 -0.3692 -0.2838 0.7333 +59632TIP3 OH290502 11.641 6.623 12.995 -0.3341 -0.9978 -0.5520 +59632TIP3 H190503 11.662 6.715 13.013 0.6438 -1.5740 1.6208 +59632TIP3 H290504 11.552 6.625 12.961 -0.0693 0.7978 -1.2588 +59633TIP3 OH290505 1.977 10.954 15.530 -0.1143 -0.6016 -0.3085 +59633TIP3 H190506 2.055 10.975 15.478 0.4830 0.2761 0.8928 +59633TIP3 H290507 1.930 10.889 15.478 0.7635 -0.1879 -1.6515 +59634TIP3 OH290508 10.117 1.144 23.295 0.0255 0.1874 -0.0283 +59634TIP3 H190509 10.185 1.094 23.251 2.5073 2.8791 0.4664 +59634TIP3 H290510 10.066 1.184 23.224 -1.4053 -2.1519 -0.4019 +59635TIP3 OH290511 2.956 7.489 11.540 -0.2033 0.7147 -0.6956 +59635TIP3 H190512 3.041 7.458 11.571 -0.1933 1.8096 0.4556 +59635TIP3 H290513 2.968 7.502 11.446 0.2835 -1.0449 -0.9148 +59636TIP3 OH290514 6.538 3.354 14.502 -0.2177 -0.4203 -0.0322 +59636TIP3 H190515 6.548 3.443 14.468 -0.8823 0.1125 1.0927 +59636TIP3 H290516 6.506 3.367 14.592 -1.3484 -1.8118 -0.2131 +59637TIP3 OH290517 2.380 7.234 10.591 0.1079 -0.4127 0.7203 +59637TIP3 H190518 2.310 7.216 10.653 0.2471 -1.7084 0.5165 +59637TIP3 H290519 2.406 7.324 10.610 -2.1744 0.4235 0.2449 +59638TIP3 OH290520 2.670 4.104 19.692 -0.0280 -0.0564 -0.3342 +59638TIP3 H190521 2.694 4.158 19.617 0.7238 -1.8842 -1.4732 +59638TIP3 H290522 2.749 4.100 19.745 -0.7300 1.7254 0.9350 +59639TIP3 OH290523 11.178 2.419 9.885 -0.0914 -0.3408 0.8324 +59639TIP3 H190524 11.216 2.427 9.798 -3.2664 -0.5916 -0.7311 +59639TIP3 H290525 11.229 2.349 9.927 0.7325 -1.0991 -1.2970 +59640TIP3 OH290526 9.349 9.985 11.431 -0.7495 -0.2391 0.1037 +59640TIP3 H190527 9.351 10.018 11.521 1.2542 -1.4441 0.5624 +59640TIP3 H290528 9.426 9.929 11.424 -0.2476 0.6361 -2.6956 +59641TIP3 OH290529 10.641 1.845 14.029 0.0909 0.0657 0.7088 +59641TIP3 H190530 10.606 1.933 14.021 -1.0480 -0.5075 -1.2843 +59641TIP3 H290531 10.581 1.801 14.090 -1.2831 -0.2051 -0.7785 +59642TIP3 OH290532 5.440 1.553 22.169 0.4487 0.1893 0.2899 +59642TIP3 H190533 5.436 1.459 22.152 -0.7254 0.1730 0.5906 +59642TIP3 H290534 5.381 1.591 22.104 0.8557 0.7125 0.2242 +59643TIP3 OH290535 2.198 8.399 8.448 -0.6106 0.1945 0.1629 +59643TIP3 H190536 2.194 8.394 8.352 -0.2392 0.6190 0.1253 +59643TIP3 H290537 2.258 8.471 8.466 1.2293 -1.4102 0.7166 +59644TIP3 OH290538 6.181 5.097 9.096 -0.4184 0.2061 0.0038 +59644TIP3 H190539 6.126 5.142 9.033 -0.1086 0.3920 -0.1319 +59644TIP3 H290540 6.196 5.010 9.058 -0.4590 0.2217 -0.0476 +59645TIP3 OH290541 10.238 3.906 10.544 0.5252 0.0735 -0.8683 +59645TIP3 H190542 10.306 3.846 10.514 2.7387 2.7644 -1.5391 +59645TIP3 H290543 10.221 3.963 10.469 -2.1989 -0.1890 -0.5656 +59646TIP3 OH290544 10.238 7.502 8.929 -0.0476 1.0266 0.1192 +59646TIP3 H190545 10.328 7.479 8.905 -1.1487 -2.3560 -1.4229 +59646TIP3 H290546 10.188 7.491 8.848 -2.0899 1.3675 1.2675 +59647TIP3 OH290547 5.081 10.176 23.327 -0.0970 0.2891 -0.0333 +59647TIP3 H190548 5.125 10.210 23.249 -1.7839 1.4582 -0.5287 +59647TIP3 H290549 5.137 10.205 23.400 2.3071 -2.0875 -0.7806 +59648TIP3 OH290550 1.281 6.379 13.983 0.1269 0.6314 -0.2737 +59648TIP3 H190551 1.263 6.472 13.998 1.1363 0.8730 -0.5046 +59648TIP3 H290552 1.249 6.335 14.062 -2.0131 0.9449 -0.9030 +59649TIP3 OH290553 2.289 6.462 9.550 -0.6162 -0.1195 -0.7368 +59649TIP3 H190554 2.240 6.540 9.576 1.4962 0.8878 0.5660 +59649TIP3 H290555 2.265 6.396 9.616 -0.8007 0.1250 -0.5566 +59650TIP3 OH290556 0.214 10.482 8.706 -0.3979 -0.0796 -0.1637 +59650TIP3 H190557 0.128 10.493 8.746 0.0963 0.0982 0.8697 +59650TIP3 H290558 0.255 10.411 8.755 0.3635 0.3992 -0.0730 +59651TIP3 OH290559 8.681 4.390 10.491 0.1112 0.2666 0.5069 +59651TIP3 H190560 8.711 4.389 10.400 -0.6104 -0.2129 0.2643 +59651TIP3 H290561 8.629 4.309 10.499 0.1693 0.3097 1.3406 +59652TIP3 OH290562 5.957 2.759 3.338 -0.1698 0.1320 0.2459 +59652TIP3 H190563 5.875 2.807 3.328 0.2335 0.5939 -0.9850 +59652TIP3 H290564 5.930 2.671 3.364 -1.1416 -0.0927 -1.3716 +59653TIP3 OH290565 7.129 3.345 8.537 -0.2256 -0.3119 -0.0468 +59653TIP3 H190566 7.185 3.412 8.500 -1.1645 1.5532 1.6863 +59653TIP3 H290567 7.164 3.331 8.625 -1.7527 0.0722 0.6550 +59654TIP3 OH290568 7.151 7.704 23.453 0.8498 -0.1079 0.0499 +59654TIP3 H190569 7.128 7.678 23.543 -1.5473 -1.8686 -0.9805 +59654TIP3 H290570 7.156 7.622 23.405 0.8892 0.8950 -1.7183 +59655TIP3 OH290571 7.737 2.768 12.062 0.3219 0.6134 -0.4039 +59655TIP3 H190572 7.662 2.810 12.021 0.2005 -0.6879 -1.6118 +59655TIP3 H290573 7.707 2.744 12.150 0.1311 2.2239 -0.0108 +59656TIP3 OH290574 5.379 1.216 12.729 -0.0995 -0.2174 -0.4767 +59656TIP3 H190575 5.459 1.268 12.719 0.4792 -0.6072 1.5179 +59656TIP3 H290576 5.316 1.276 12.769 0.1130 -0.6067 0.4913 +59657TIP3 OH290577 6.934 11.505 16.300 0.6360 -0.3103 -0.2085 +59657TIP3 H190578 6.970 11.479 16.385 -0.2770 -1.4539 -0.1493 +59657TIP3 H290579 6.892 11.589 16.316 0.9359 -0.2602 0.3352 +59658TIP3 OH290580 1.393 9.881 1.537 -0.4487 -0.3329 0.2776 +59658TIP3 H190581 1.441 9.955 1.499 0.2743 -0.4231 0.9964 +59658TIP3 H290582 1.367 9.828 1.462 -0.8764 0.5913 -0.2385 +59659TIP3 OH290583 10.586 3.366 23.379 0.4408 -0.2197 -0.4655 +59659TIP3 H190584 10.573 3.460 23.386 1.5513 -0.0042 -1.0738 +59659TIP3 H290585 10.513 3.335 23.325 -0.5983 0.0948 0.7215 +59660TIP3 OH290586 4.676 9.241 9.973 0.4598 -0.4454 -0.1452 +59660TIP3 H190587 4.764 9.275 9.989 0.9014 -0.6550 -1.8901 +59660TIP3 H290588 4.635 9.306 9.916 -0.4379 -0.4827 0.4321 +59661TIP3 OH290589 8.286 2.617 14.198 -0.1981 -0.3407 -0.3282 +59661TIP3 H190590 8.365 2.567 14.213 -0.1543 -0.6310 -1.4617 +59661TIP3 H290591 8.217 2.568 14.243 0.1995 -0.2446 0.4019 +59662TIP3 OH290592 10.837 10.150 20.951 0.0111 -0.7173 -0.7806 +59662TIP3 H190593 10.921 10.107 20.968 -0.7540 -2.3939 -1.0223 +59662TIP3 H290594 10.842 10.176 20.859 0.2838 -0.7661 -0.7819 +59663TIP3 OH290595 9.037 5.317 7.836 -0.1044 -0.2725 -0.5092 +59663TIP3 H190596 8.987 5.267 7.771 0.6778 0.3437 -1.6313 +59663TIP3 H290597 9.128 5.292 7.819 0.1303 0.0490 0.2445 +59664TIP3 OH290598 3.857 3.150 11.454 -0.4258 -0.0926 -0.4208 +59664TIP3 H190599 3.924 3.164 11.386 -1.5364 -0.4322 -1.6242 +59664TIP3 H290600 3.813 3.069 11.429 -1.0129 -0.1110 0.5984 +59665TIP3 OH290601 3.910 1.641 12.816 -0.3520 -0.1191 -0.3828 +59665TIP3 H190602 3.972 1.671 12.749 -0.0336 1.1235 0.4299 +59665TIP3 H290603 3.826 1.679 12.791 -0.2539 0.2647 -0.1292 +59666TIP3 OH290604 11.213 2.640 12.133 -0.4047 -0.7051 -0.3847 +59666TIP3 H190605 11.255 2.656 12.217 2.2101 0.1113 -1.7451 +59666TIP3 H290606 11.165 2.720 12.114 1.3886 0.2766 -0.9381 +59667TIP3 OH290607 10.614 2.783 0.976 -0.1845 -0.7570 -0.2201 +59667TIP3 H190608 10.560 2.848 0.931 0.7344 -0.5216 -1.0315 +59667TIP3 H290609 10.626 2.818 1.064 0.3423 0.2277 -0.6632 +59668TIP3 OH290610 1.194 8.259 8.505 0.2519 0.2348 0.1339 +59668TIP3 H190611 1.190 8.191 8.438 -1.0699 -0.4738 0.8898 +59668TIP3 H290612 1.273 8.239 8.555 1.7726 1.3078 -1.6986 +59669TIP3 OH290613 10.416 0.016 13.105 0.2459 -0.1334 -0.1116 +59669TIP3 H190614 10.349 0.076 13.138 1.5342 1.0856 0.3664 +59669TIP3 H290615 10.393 0.003 13.013 0.5897 2.0599 -0.5631 +59670TIP3 OH290616 2.182 10.188 23.304 -0.3448 0.5227 -0.2740 +59670TIP3 H190617 2.148 10.103 23.274 0.9116 0.5297 -1.9115 +59670TIP3 H290618 2.275 10.170 23.323 -0.5736 1.0682 1.5143 +59671TIP3 OH290619 5.389 6.491 20.341 -0.6355 0.4074 0.6247 +59671TIP3 H190620 5.370 6.583 20.361 0.2415 1.0588 -1.3393 +59671TIP3 H290621 5.328 6.468 20.271 0.0710 -0.0828 0.1627 +59672TIP3 OH290622 10.910 11.087 12.755 0.6980 -0.6303 -0.1710 +59672TIP3 H190623 10.915 11.054 12.845 3.6380 -0.9800 -0.3673 +59672TIP3 H290624 10.971 11.032 12.706 1.3588 1.3809 -1.7486 +59673TIP3 OH290625 11.368 2.476 14.157 0.0345 0.1582 0.0977 +59673TIP3 H190626 11.462 2.478 14.141 0.0342 0.3485 0.1232 +59673TIP3 H290627 11.330 2.446 14.074 0.4067 -4.1034 1.2431 +59674TIP3 OH290628 5.217 11.168 14.875 0.4609 -0.9257 -0.7617 +59674TIP3 H190629 5.284 11.130 14.932 0.2214 -1.2934 -0.7267 +59674TIP3 H290630 5.258 11.171 14.788 0.4706 -1.2956 -0.7722 +59675TIP3 OH290631 9.974 11.485 14.663 -0.1746 0.3975 -0.0010 +59675TIP3 H190632 9.967 11.456 14.573 1.0052 -0.1538 0.0719 +59675TIP3 H290633 9.886 11.472 14.699 -0.1605 -1.3054 -0.5008 +59676TIP3 OH290634 8.742 3.091 8.424 0.2465 0.3313 0.0536 +59676TIP3 H190635 8.838 3.094 8.430 0.2818 1.3784 -0.8546 +59676TIP3 H290636 8.719 3.157 8.359 -1.1576 0.6858 0.8572 +59677TIP3 OH290637 1.451 11.340 22.344 -0.0791 -0.3974 0.7603 +59677TIP3 H190638 1.527 11.330 22.401 0.1136 1.1861 0.8420 +59677TIP3 H290639 1.444 11.257 22.297 1.3778 -0.7496 1.1246 +59678TIP3 OH290640 1.883 0.379 14.716 0.2723 -0.3400 -0.1958 +59678TIP3 H190641 1.887 0.461 14.765 -0.0788 -1.9060 2.6644 +59678TIP3 H290642 1.957 0.383 14.656 2.0908 0.8415 1.9897 +59679TIP3 OH290643 7.090 4.910 4.101 -0.6473 -0.2982 -0.1644 +59679TIP3 H190644 7.027 4.855 4.149 -1.3906 0.7273 0.0690 +59679TIP3 H290645 7.171 4.859 4.102 -1.3719 -1.5109 -0.1892 +59680TIP3 OH290646 9.466 10.431 15.198 -0.5819 -0.0366 0.5929 +59680TIP3 H190647 9.384 10.381 15.196 0.1021 -1.2245 0.9579 +59680TIP3 H290648 9.511 10.404 15.118 1.3092 -2.7672 2.3882 +59681TIP3 OH290649 7.256 1.173 22.197 0.1828 0.3053 0.0504 +59681TIP3 H190650 7.206 1.100 22.234 0.4082 0.0360 -0.1777 +59681TIP3 H290651 7.325 1.190 22.262 0.9842 -0.5979 -0.5346 +59682TIP3 OH290652 7.502 3.717 13.831 0.5435 0.4601 -0.3047 +59682TIP3 H190653 7.505 3.641 13.773 -0.8359 0.5661 -0.5482 +59682TIP3 H290654 7.592 3.725 13.864 0.9192 -0.7301 -0.9564 +59683TIP3 OH290655 11.182 4.689 11.982 0.3061 -0.2235 0.4533 +59683TIP3 H190656 11.259 4.632 11.982 0.2160 -0.4827 -2.1403 +59683TIP3 H290657 11.186 4.734 11.898 -0.5911 2.3178 1.6857 +59684TIP3 OH290658 10.257 3.141 14.980 -0.4795 0.3165 -0.7245 +59684TIP3 H190659 10.195 3.178 14.917 0.1516 2.4203 -0.1960 +59684TIP3 H290660 10.343 3.152 14.938 -0.1616 0.7095 0.0107 +59685TIP3 OH290661 0.229 7.651 22.752 0.2928 -0.4558 -0.0747 +59685TIP3 H190662 0.180 7.574 22.781 -0.9413 1.1127 2.3709 +59685TIP3 H290663 0.186 7.678 22.671 -0.4928 -1.2436 0.0623 +59686TIP3 OH290664 10.991 2.086 8.019 -0.0474 0.1563 0.6028 +59686TIP3 H190665 11.005 2.069 7.926 -0.2400 3.0681 -0.0507 +59686TIP3 H290666 10.897 2.074 8.032 -0.2461 1.0551 0.0770 +59687TIP3 OH290667 1.431 7.466 22.362 -0.1219 0.2720 0.5519 +59687TIP3 H190668 1.349 7.513 22.379 -0.7671 -1.5353 2.9714 +59687TIP3 H290669 1.499 7.526 22.393 -0.4614 1.6801 -1.2380 +59688TIP3 OH290670 2.761 5.295 11.175 0.2197 -0.2078 0.5274 +59688TIP3 H190671 2.837 5.350 11.189 -0.7865 0.8206 2.4195 +59688TIP3 H290672 2.778 5.249 11.093 2.3108 0.8761 0.3084 +59689TIP3 OH290673 10.959 4.226 23.451 -0.2872 0.1861 0.5498 +59689TIP3 H190674 10.981 4.305 23.401 -0.3621 0.3736 0.8076 +59689TIP3 H290675 10.863 4.227 23.457 -0.4160 -0.9080 -1.0141 +59690TIP3 OH290676 4.176 11.594 9.185 0.0027 -0.2948 -0.0416 +59690TIP3 H190677 4.184 11.645 9.266 -0.0302 0.3485 -0.4414 +59690TIP3 H290678 4.195 11.504 9.212 -0.1558 -0.1088 0.7128 +59691TIP3 OH290679 6.893 4.536 13.018 -0.4118 0.1293 0.0842 +59691TIP3 H190680 6.809 4.521 13.060 -0.5800 -0.7920 -0.5552 +59691TIP3 H290681 6.915 4.452 12.977 0.0116 0.8417 -1.1836 +59692TIP3 OH290682 7.714 3.672 9.706 -0.6211 -0.2170 0.5406 +59692TIP3 H190683 7.656 3.682 9.781 -1.6965 -2.8888 0.1592 +59692TIP3 H290684 7.659 3.688 9.630 -0.7638 -2.0500 0.2052 +59693TIP3 OH290685 10.387 4.462 13.804 0.1321 0.2816 -0.4687 +59693TIP3 H190686 10.423 4.509 13.729 -0.2702 -0.5229 -1.1786 +59693TIP3 H290687 10.417 4.372 13.792 0.0910 0.1534 0.3561 +59694TIP3 OH290688 9.437 4.172 12.497 0.1881 0.1752 -0.0902 +59694TIP3 H190689 9.409 4.146 12.409 0.3585 -1.0848 0.2136 +59694TIP3 H290690 9.467 4.263 12.486 1.3865 -0.3509 -1.6110 +59695TIP3 OH290691 0.723 8.786 11.134 0.0233 -0.2902 0.7936 +59695TIP3 H190692 0.651 8.814 11.077 0.1478 1.4885 1.4554 +59695TIP3 H290693 0.688 8.710 11.180 -0.8312 -0.4654 -0.0967 +59696TIP3 OH290694 9.107 4.386 13.181 0.4795 -0.3587 0.1294 +59696TIP3 H190695 9.077 4.463 13.133 -0.2562 -0.2078 0.8042 +59696TIP3 H290696 9.186 4.414 13.226 0.4940 -0.1457 -0.0300 +59697TIP3 OH290697 9.352 1.153 8.750 0.3539 0.1459 -0.0420 +59697TIP3 H190698 9.291 1.197 8.691 -0.6133 -1.6959 -0.4846 +59697TIP3 H290699 9.384 1.223 8.807 -0.4100 1.5703 -1.2712 +59698TIP3 OH290700 3.352 0.526 8.310 -0.4925 -0.5773 -0.2402 +59698TIP3 H190701 3.422 0.511 8.374 0.7955 0.7857 -1.2523 +59698TIP3 H290702 3.355 0.449 8.254 -0.5401 -1.0319 0.3719 +59699TIP3 OH290703 9.417 1.506 7.871 0.3031 -0.0656 -0.0886 +59699TIP3 H190704 9.472 1.488 7.948 0.7853 1.5439 -0.0138 +59699TIP3 H290705 9.480 1.521 7.800 -0.1116 -0.4750 -0.5488 +59700TIP3 OH290706 7.565 4.413 14.859 -0.0867 0.1598 -0.0577 +59700TIP3 H190707 7.611 4.329 14.846 -1.1752 -0.5764 0.6746 +59700TIP3 H290708 7.551 4.446 14.770 -0.9285 -1.1674 -0.4624 +59701TIP3 OH290709 11.234 2.983 11.278 -0.3031 0.6536 0.0697 +59701TIP3 H190710 11.296 3.051 11.304 -1.1851 2.1565 -1.5100 +59701TIP3 H290711 11.287 2.917 11.235 0.6505 0.0007 2.1369 +59702TIP3 OH290712 4.088 4.816 12.437 -0.2819 0.2812 -0.1194 +59702TIP3 H190713 4.147 4.871 12.487 -0.4754 0.1037 0.3101 +59702TIP3 H290714 4.001 4.854 12.452 -0.5270 -0.6097 0.8442 +59703TIP3 OH290715 6.205 9.946 3.407 -0.2898 -0.2156 0.4487 +59703TIP3 H190716 6.276 9.978 3.351 0.7773 -0.4582 1.5910 +59703TIP3 H290717 6.251 9.912 3.485 -1.6802 -0.2852 1.2634 +59704TIP3 OH290718 8.355 4.479 22.946 0.2950 1.0029 -0.4452 +59704TIP3 H190719 8.267 4.486 22.909 -0.8005 -1.1847 1.4587 +59704TIP3 H290720 8.386 4.393 22.916 0.5196 0.4470 1.2868 +59705TIP3 OH290721 3.012 8.469 12.975 0.2580 0.1595 -0.4250 +59705TIP3 H190722 3.101 8.471 12.941 0.8752 -0.3558 1.0966 +59705TIP3 H290723 3.013 8.526 13.051 -1.0958 1.2962 -1.2090 +59706TIP3 OH290724 11.646 3.303 8.486 0.5337 0.1303 0.0304 +59706TIP3 H190725 11.703 3.338 8.417 0.0107 0.5334 -0.1978 +59706TIP3 H290726 11.666 3.357 8.563 0.6893 0.0650 0.0362 +59707TIP3 OH290727 3.946 6.963 9.463 -0.3202 0.2345 0.0536 +59707TIP3 H190728 3.937 6.887 9.520 1.8217 -0.0659 0.0880 +59707TIP3 H290729 4.014 7.017 9.505 -0.0037 0.9031 -1.2474 +59708TIP3 OH290730 5.293 7.057 16.619 0.3298 0.2783 0.1612 +59708TIP3 H190731 5.300 7.080 16.711 0.8199 -1.1376 0.5015 +59708TIP3 H290732 5.383 7.041 16.591 0.5364 3.3605 -1.3452 +59709TIP3 OH290733 9.094 8.766 10.446 0.4117 0.0312 0.4118 +59709TIP3 H190734 9.144 8.837 10.406 2.4421 -1.3349 0.3518 +59709TIP3 H290735 9.052 8.722 10.373 0.2898 0.3523 0.2911 +59710TIP3 OH290736 4.326 3.632 13.366 -0.7158 0.0111 0.9438 +59710TIP3 H190737 4.408 3.585 13.352 -0.1091 0.9995 1.0760 +59710TIP3 H290738 4.287 3.638 13.279 -1.4457 -1.8159 1.0912 +59711TIP3 OH290739 2.711 0.066 10.322 0.1962 -0.3201 0.2337 +59711TIP3 H190740 2.629 0.055 10.370 0.2121 -0.8907 0.1355 +59711TIP3 H290741 2.692 0.031 10.235 -0.2720 1.9466 -0.6671 +59712TIP3 OH290742 5.932 6.490 8.827 0.0192 -0.0702 -0.1254 +59712TIP3 H190743 5.861 6.469 8.888 0.6126 -0.2991 0.4973 +59712TIP3 H290744 6.000 6.530 8.882 -0.7852 2.9265 -1.1545 +59713TIP3 OH290745 3.387 0.119 14.953 0.1138 -0.4301 -0.7579 +59713TIP3 H190746 3.433 0.068 15.019 -2.0332 0.7188 1.8102 +59713TIP3 H290747 3.455 0.143 14.890 2.1130 -2.2953 0.5561 +59714TIP3 OH290748 9.177 0.134 1.229 -0.0366 0.1889 0.1426 +59714TIP3 H190749 9.096 0.183 1.217 -1.1005 -0.9512 2.1360 +59714TIP3 H290750 9.174 0.066 1.161 -1.2813 -0.4434 0.7859 +59715TIP3 OH290751 9.918 5.493 1.931 0.0398 -0.1898 0.1500 +59715TIP3 H190752 9.893 5.530 2.016 -0.5648 -2.0870 0.8522 +59715TIP3 H290753 9.968 5.415 1.953 0.4204 -0.3642 -1.2551 +59716TIP3 OH290754 8.961 1.884 13.014 0.5197 -0.0661 0.5851 +59716TIP3 H190755 8.875 1.847 13.034 -0.3620 1.3999 -0.2589 +59716TIP3 H290756 9.021 1.810 13.016 -1.0605 -1.4404 -0.5508 +59717TIP3 OH290757 3.877 3.145 12.072 0.2074 -0.3167 0.0483 +59717TIP3 H190758 3.798 3.099 12.045 0.8364 -0.9174 -0.8287 +59717TIP3 H290759 3.853 3.238 12.070 -0.7491 -0.5386 0.7597 +59718TIP3 OH290760 11.152 0.951 14.212 0.0637 0.4853 0.5250 +59718TIP3 H190761 11.164 1.020 14.147 2.6129 -0.4929 -0.1949 +59718TIP3 H290762 11.112 0.879 14.164 -1.4435 0.9846 0.9789 +59719TIP3 OH290763 7.506 2.374 10.373 0.4306 -0.1209 0.1390 +59719TIP3 H190764 7.434 2.434 10.392 2.0607 1.6675 1.1448 +59719TIP3 H290765 7.556 2.418 10.304 -0.0961 -1.9363 -1.4600 +59720TIP3 OH290766 7.267 5.887 3.782 0.0053 -0.1303 -0.2746 +59720TIP3 H190767 7.345 5.907 3.730 0.0733 0.6695 0.1141 +59720TIP3 H290768 7.288 5.804 3.826 1.1212 0.6296 0.7135 +59721TIP3 OH290769 7.283 0.138 11.707 0.1127 0.0711 -0.3006 +59721TIP3 H190770 7.255 0.108 11.794 0.2142 -0.6144 -0.4993 +59721TIP3 H290771 7.204 0.131 11.653 -0.2188 1.4844 -0.0231 +59722TIP3 OH290772 6.661 9.707 10.925 -0.2775 -0.6645 -0.2296 +59722TIP3 H190773 6.688 9.640 10.862 2.0255 0.9377 -1.0674 +59722TIP3 H290774 6.740 9.760 10.939 -1.9223 1.7039 0.6336 +59723TIP3 OH290775 2.787 9.402 13.510 -0.2439 0.5529 0.0530 +59723TIP3 H190776 2.799 9.420 13.417 -0.3561 1.1496 0.1498 +59723TIP3 H290777 2.730 9.326 13.513 1.0727 -0.4984 -0.3832 +59724TIP3 OH290778 1.570 11.156 11.586 0.3103 -0.0709 -0.3576 +59724TIP3 H190779 1.508 11.211 11.538 -0.4703 -0.8720 -0.2835 +59724TIP3 H290780 1.576 11.076 11.534 -2.4341 -2.0076 1.9969 +59725TIP3 OH290781 3.284 11.301 13.643 0.0035 -0.0881 -0.2840 +59725TIP3 H190782 3.232 11.326 13.719 1.5115 -1.4058 1.2639 +59725TIP3 H290783 3.220 11.261 13.583 -0.9355 -0.8691 1.1742 +59726TIP3 OH290784 11.363 2.894 14.140 0.0334 -0.4737 0.0354 +59726TIP3 H190785 11.443 2.840 14.144 1.2944 1.3284 0.2105 +59726TIP3 H290786 11.393 2.980 14.113 -1.6100 0.7144 1.7208 +59727TIP3 OH290787 6.302 11.043 9.437 0.1417 -0.1557 -0.1431 +59727TIP3 H190788 6.364 11.074 9.503 0.2804 -0.4416 -0.1382 +59727TIP3 H290789 6.266 10.962 9.475 -0.5077 0.2057 0.0208 +59728TIP3 OH290790 7.823 9.149 11.404 -0.1419 0.4665 -0.0177 +59728TIP3 H190791 7.739 9.189 11.426 0.2232 0.5108 1.4202 +59728TIP3 H290792 7.886 9.191 11.463 0.5352 -1.0270 0.3792 +59729TIP3 OH290793 0.627 3.815 12.013 -0.3035 0.4124 1.2212 +59729TIP3 H190794 0.625 3.896 11.961 -1.7567 -1.1000 -1.2927 +59729TIP3 H290795 0.535 3.793 12.026 -0.0877 -2.5452 -1.2084 +59730TIP3 OH290796 4.709 0.614 22.239 -0.0467 -0.2430 -0.3243 +59730TIP3 H190797 4.801 0.630 22.259 -0.9865 2.0436 2.9952 +59730TIP3 H290798 4.695 0.656 22.154 1.7683 0.1885 -0.4445 +59731TIP3 OH290799 7.096 4.865 13.397 0.1381 0.3185 -0.2271 +59731TIP3 H190800 7.038 4.792 13.376 -0.0472 -0.2222 1.9372 +59731TIP3 H290801 7.046 4.943 13.375 -1.0208 -0.1618 0.5662 +59732TIP3 OH290802 5.438 0.737 9.646 -0.0640 0.4678 -0.2614 +59732TIP3 H190803 5.531 0.745 9.667 -0.2613 1.8250 0.1666 +59732TIP3 H290804 5.436 0.705 9.556 0.7914 -1.3973 0.3203 +59733TIP3 OH290805 0.038 0.562 8.838 0.3597 0.0951 0.2322 +59733TIP3 H190806 0.116 0.547 8.892 1.6828 0.5655 -1.4428 +59733TIP3 H290807 -0.035 0.555 8.898 1.7029 -0.3328 1.8854 +59734TIP3 OH290808 6.263 6.362 10.757 0.1792 -0.3624 -0.3122 +59734TIP3 H190809 6.331 6.420 10.724 0.0385 0.0586 0.1413 +59734TIP3 H290810 6.244 6.394 10.845 -1.2029 0.0539 -0.7380 +59735TIP3 OH290811 8.833 9.438 7.952 -0.2188 0.4202 -0.2406 +59735TIP3 H190812 8.749 9.398 7.931 0.4987 -1.7613 0.7624 +59735TIP3 H290813 8.848 9.501 7.882 -1.7920 -0.5277 -1.4868 +59736TIP3 OH290814 2.547 2.435 12.886 0.1859 0.0823 0.1985 +59736TIP3 H190815 2.569 2.491 12.960 -1.5122 -1.1342 1.7323 +59736TIP3 H290816 2.615 2.368 12.884 0.8101 0.7131 -0.0329 +59737TIP3 OH290817 6.382 4.997 15.529 0.0289 0.2861 -0.5593 +59737TIP3 H190818 6.408 4.954 15.447 -0.7856 -0.8051 -0.2758 +59737TIP3 H290819 6.287 4.984 15.534 0.3612 -2.3026 1.9239 +59738TIP3 OH290820 1.063 7.792 13.848 0.1911 -0.5657 0.1491 +59738TIP3 H190821 0.985 7.808 13.899 1.2263 1.3693 1.2040 +59738TIP3 H290822 1.124 7.750 13.909 0.1289 -1.7625 -0.5742 +59739TIP3 OH290823 2.773 6.184 14.481 -0.1252 -0.0252 -0.3625 +59739TIP3 H190824 2.730 6.263 14.448 1.1206 1.0083 0.3997 +59739TIP3 H290825 2.719 6.112 14.448 -0.2349 1.0409 -2.6571 +59740TIP3 OH290826 5.175 11.182 10.129 -0.6681 -0.1887 -0.3325 +59740TIP3 H190827 5.168 11.193 10.223 -3.0427 -1.8347 -0.2223 +59740TIP3 H290828 5.208 11.093 10.117 -0.6377 -0.0898 -1.0640 +59741TIP3 OH290829 5.418 3.994 13.129 0.1011 0.5960 -1.0107 +59741TIP3 H190830 5.507 4.028 13.132 1.3434 -2.3475 -0.8370 +59741TIP3 H290831 5.381 4.018 13.214 0.2563 2.8610 -1.5323 +59742TIP3 OH290832 6.083 8.095 9.145 -0.0961 -0.1123 0.1893 +59742TIP3 H190833 6.100 8.107 9.052 0.7067 0.1570 0.3574 +59742TIP3 H290834 6.123 8.010 9.166 1.3952 0.6751 0.6587 +59743TIP3 OH290835 6.759 3.171 7.767 0.0963 -0.2107 0.1814 +59743TIP3 H190836 6.808 3.094 7.739 -0.5321 -0.5721 0.0587 +59743TIP3 H290837 6.826 3.232 7.800 0.4973 -1.2725 1.4001 +59744TIP3 OH290838 11.389 7.844 10.330 -0.0663 0.1887 -0.0920 +59744TIP3 H190839 11.419 7.768 10.379 -0.5373 0.1190 0.0898 +59744TIP3 H290840 11.465 7.870 10.277 0.2571 -0.0861 0.2352 +59745TIP3 OH290841 3.488 10.619 10.053 -0.0181 0.5447 -0.1891 +59745TIP3 H190842 3.580 10.593 10.054 0.2732 1.5617 -0.0276 +59745TIP3 H290843 3.442 10.546 10.096 0.5887 -0.3666 -1.0381 +59746TIP3 OH290844 8.245 3.999 11.472 0.2444 0.0113 -0.0547 +59746TIP3 H190845 8.207 4.066 11.529 1.4863 0.6226 0.1031 +59746TIP3 H290846 8.183 3.989 11.401 0.7126 2.4747 -0.9077 +59747TIP3 OH290847 10.790 6.656 10.188 0.1055 -0.3315 -0.7736 +59747TIP3 H190848 10.695 6.656 10.178 0.2939 0.1921 -3.1203 +59747TIP3 H290849 10.821 6.716 10.121 2.2094 -2.0738 -1.4879 +59748TIP3 OH290850 5.750 8.146 11.243 -0.5867 0.2111 0.2664 +59748TIP3 H190851 5.810 8.208 11.285 -0.4337 -0.6046 1.3102 +59748TIP3 H290852 5.663 8.182 11.261 -0.4797 0.4095 0.3984 +59749TIP3 OH290853 0.147 11.087 12.427 -0.2203 -0.0016 -0.1947 +59749TIP3 H190854 0.164 11.096 12.334 0.5372 0.7801 0.0058 +59749TIP3 H290855 0.132 11.177 12.457 1.1175 -0.0676 0.7255 +59750TIP3 OH290856 0.028 8.877 9.788 0.2755 0.3383 0.4317 +59750TIP3 H190857 0.051 8.810 9.853 -0.5404 0.8285 1.2446 +59750TIP3 H290858 -0.049 8.841 9.743 -0.6113 1.0255 1.3637 +59751TIP3 OH290859 5.523 0.565 1.408 0.0818 0.2293 -0.2281 +59751TIP3 H190860 5.460 0.499 1.379 1.3841 -0.4903 -1.5405 +59751TIP3 H290861 5.520 0.561 1.503 0.4959 -2.1423 -0.2517 +59752TIP3 OH290862 8.824 11.282 15.698 -0.5433 -0.6361 -0.4872 +59752TIP3 H190863 8.777 11.324 15.626 -2.0906 -1.2124 0.1353 +59752TIP3 H290864 8.845 11.194 15.665 -0.4952 -0.6095 -0.5275 +59753TIP3 OH290865 2.384 0.159 13.552 0.1136 0.5204 -0.1975 +59753TIP3 H190866 2.302 0.119 13.579 -1.1642 2.3343 -1.2186 +59753TIP3 H290867 2.422 0.193 13.634 -0.3095 0.0067 0.2220 +59754TIP3 OH290868 11.057 6.958 15.313 0.6024 0.1933 0.5127 +59754TIP3 H190869 11.136 6.972 15.366 0.6485 0.5069 0.3687 +59754TIP3 H290870 10.985 6.981 15.371 0.6446 0.3849 0.4897 +59755TIP3 OH290871 6.060 0.966 16.433 -0.3156 -0.0966 -0.4818 +59755TIP3 H190872 6.035 0.879 16.403 0.0928 -0.1648 -0.6437 +59755TIP3 H290873 6.125 0.949 16.502 -2.2974 0.0133 1.5397 +59756TIP3 OH290874 10.005 7.975 20.192 -0.3580 -0.5489 -0.1193 +59756TIP3 H190875 10.081 8.019 20.230 -0.1151 -2.1607 1.4027 +59756TIP3 H290876 10.043 7.904 20.140 -0.7372 0.9137 -2.5492 +59757TIP3 OH290877 5.502 5.651 10.602 -0.0975 -0.1981 0.0735 +59757TIP3 H190878 5.515 5.664 10.696 -0.3384 -3.3878 0.6588 +59757TIP3 H290879 5.588 5.666 10.564 -0.0045 1.1637 0.7649 +59758TIP3 OH290880 9.654 2.676 4.226 -0.7222 -0.1699 0.3046 +59758TIP3 H190881 9.714 2.633 4.289 0.2100 0.9502 0.2066 +59758TIP3 H290882 9.664 2.769 4.243 0.0876 0.2204 -1.9737 +59759TIP3 OH290883 0.469 3.548 10.478 0.3762 0.2102 -0.2804 +59759TIP3 H190884 0.505 3.543 10.566 2.6322 -0.5539 -1.1748 +59759TIP3 H290885 0.514 3.622 10.437 0.0270 -0.0086 -1.0931 +59760TIP3 OH290886 8.603 1.974 11.443 0.1836 -0.0274 -0.1694 +59760TIP3 H190887 8.693 1.942 11.440 0.9290 1.9268 -0.1142 +59760TIP3 H290888 8.601 2.034 11.518 -2.2887 -3.0349 2.5112 +59761TIP3 OH290889 9.823 10.975 12.324 0.6392 -0.7807 0.3210 +59761TIP3 H190890 9.843 10.881 12.333 0.4859 -0.7506 0.9819 +59761TIP3 H290891 9.786 10.982 12.236 0.2149 -1.4213 0.4367 +59762TIP3 OH290892 2.471 5.640 19.947 -0.3442 0.0902 -0.1581 +59762TIP3 H190893 2.398 5.695 19.918 -0.5932 0.0814 0.4335 +59762TIP3 H290894 2.534 5.702 19.983 -0.8401 -0.0421 0.9616 +59763TIP3 OH290895 1.915 1.291 10.357 -0.5888 -0.1250 -0.1206 +59763TIP3 H190896 1.995 1.342 10.344 0.4698 -1.4056 1.0788 +59763TIP3 H290897 1.888 1.310 10.446 0.7441 -2.7590 0.9685 +59764TIP3 OH290898 8.540 9.053 7.477 -0.0880 -0.3044 -0.7230 +59764TIP3 H190899 8.608 9.065 7.411 0.8806 -0.3819 0.2372 +59764TIP3 H290900 8.585 9.065 7.560 -1.0727 -1.2371 -0.0335 +59765TIP3 OH290901 3.351 1.701 9.546 0.2540 0.1689 0.3598 +59765TIP3 H190902 3.444 1.722 9.536 0.1935 0.7593 0.9731 +59765TIP3 H290903 3.350 1.610 9.573 0.7794 0.7263 2.4707 +59766TIP3 OH290904 5.447 8.803 9.322 0.0179 0.7879 0.0988 +59766TIP3 H190905 5.538 8.801 9.294 -0.4893 0.3104 -1.6374 +59766TIP3 H290906 5.401 8.850 9.253 -1.0729 0.9474 0.9067 +59767TIP3 OH290907 4.976 7.461 10.657 0.5714 0.4540 -0.1269 +59767TIP3 H190908 5.021 7.538 10.621 1.6476 0.5968 1.4373 +59767TIP3 H290909 5.045 7.411 10.700 -0.4468 -0.3903 0.5606 +59768TIP3 OH290910 9.681 3.220 10.443 0.1094 -0.0826 0.0828 +59768TIP3 H190911 9.747 3.267 10.394 0.5886 0.6552 1.3910 +59768TIP3 H290912 9.684 3.131 10.408 0.6728 0.3256 -0.9477 +59769TIP3 OH290913 8.901 9.756 12.136 -0.4811 0.3538 -0.2432 +59769TIP3 H190914 8.807 9.765 12.151 -0.2581 1.7043 0.5755 +59769TIP3 H290915 8.941 9.815 12.201 0.7873 2.7538 -2.9761 +59770TIP3 OH290916 11.176 3.324 13.652 0.0978 0.2588 -0.0180 +59770TIP3 H190917 11.094 3.314 13.604 0.0064 0.2819 0.1308 +59770TIP3 H290918 11.166 3.266 13.728 -1.3808 3.0758 2.1343 +59771TIP3 OH290919 5.353 9.679 14.688 -0.1537 0.5982 -0.1592 +59771TIP3 H190920 5.429 9.660 14.742 1.0768 0.1565 -1.9597 +59771TIP3 H290921 5.361 9.772 14.668 0.7619 0.2383 -1.5544 +59772TIP3 OH290922 9.090 4.445 13.500 -0.2034 0.0197 -0.0373 +59772TIP3 H190923 9.075 4.351 13.502 -0.4633 0.0541 -0.2536 +59772TIP3 H290924 9.161 4.460 13.562 1.2986 -0.5827 -1.5163 +59773TIP3 OH290925 2.313 5.930 11.971 -0.2551 0.2931 -0.2031 +59773TIP3 H190926 2.305 5.858 12.033 2.7723 0.7966 0.9638 +59773TIP3 H290927 2.309 5.888 11.885 -1.7390 -0.7961 0.3659 +59774TIP3 OH290928 3.081 6.394 6.858 -0.0219 -0.0754 0.2199 +59774TIP3 H190929 3.148 6.463 6.855 0.4495 -0.5161 0.3749 +59774TIP3 H290930 3.010 6.431 6.910 -0.7238 1.1058 -1.4847 +59775TIP3 OH290931 9.807 0.092 13.777 0.3172 -0.3961 -0.1683 +59775TIP3 H190932 9.864 0.165 13.802 -0.4106 0.3868 -0.7182 +59775TIP3 H290933 9.750 0.129 13.709 -2.1679 -0.5411 1.7105 +59776TIP3 OH290934 9.233 2.130 15.706 -0.4670 0.1216 0.2490 +59776TIP3 H190935 9.264 2.196 15.768 0.3099 0.7480 -0.7743 +59776TIP3 H290936 9.263 2.162 15.621 0.0226 -1.6007 -0.2584 +59777TIP3 OH290937 3.662 5.695 8.692 -0.3879 -0.1426 0.4847 +59777TIP3 H190938 3.666 5.704 8.597 -2.1992 -1.4572 0.2434 +59777TIP3 H290939 3.677 5.784 8.725 1.0174 0.2026 -0.9611 +59778TIP3 OH290940 3.571 0.123 12.521 0.0361 -0.8397 0.4135 +59778TIP3 H190941 3.662 0.118 12.491 0.1187 0.3182 0.4393 +59778TIP3 H290942 3.520 0.140 12.442 0.0843 0.6084 0.6669 +59779TIP3 OH290943 6.935 7.242 9.766 -0.1924 -0.1176 0.0469 +59779TIP3 H190944 6.996 7.185 9.720 1.5653 1.8443 -0.2425 +59779TIP3 H290945 6.918 7.197 9.849 -0.8949 -2.1861 -1.1398 +59780TIP3 OH290946 3.128 5.809 7.930 -0.3515 -0.0224 -0.3725 +59780TIP3 H190947 3.168 5.895 7.946 0.2993 -0.0496 -1.7657 +59780TIP3 H290948 3.187 5.747 7.974 -0.8347 0.2188 0.6572 +59781TIP3 OH290949 7.801 9.201 9.930 -0.3788 -0.5164 0.1295 +59781TIP3 H190950 7.788 9.224 9.838 0.8730 1.5326 0.3992 +59781TIP3 H290951 7.732 9.248 9.976 -2.3808 -3.2512 0.1427 +59782TIP3 OH290952 5.012 5.503 9.312 0.4612 0.0576 -0.1893 +59782TIP3 H190953 5.060 5.577 9.348 0.1835 0.3813 -0.4781 +59782TIP3 H290954 5.037 5.500 9.220 -0.7422 0.7933 -0.5699 +59783TIP3 OH290955 4.258 11.139 13.151 0.3647 0.0118 -0.3180 +59783TIP3 H190956 4.346 11.174 13.139 0.3208 -0.3852 -1.9502 +59783TIP3 H290957 4.204 11.186 13.087 -0.2599 -0.9675 -0.5354 +59784TIP3 OH290958 9.837 7.892 10.219 -0.1145 -0.3985 0.1344 +59784TIP3 H190959 9.840 7.858 10.308 -1.1400 0.9283 0.7136 +59784TIP3 H290960 9.830 7.987 10.230 1.2356 -0.0776 -1.3817 +59785TIP3 OH290961 8.609 7.728 12.079 -0.2837 0.2808 -0.0375 +59785TIP3 H190962 8.575 7.814 12.055 -0.8929 -0.2486 -1.2353 +59785TIP3 H290963 8.704 7.736 12.070 -0.4340 0.0122 -3.4630 +59786TIP3 OH290964 3.433 2.033 9.543 0.7431 -0.0500 -0.4994 +59786TIP3 H190965 3.343 2.001 9.542 0.3830 0.9391 -0.4798 +59786TIP3 H290966 3.485 1.957 9.516 -0.0190 -0.8379 0.1963 +59787TIP3 OH290967 5.215 8.667 10.524 -0.2800 0.4079 -0.1009 +59787TIP3 H190968 5.204 8.762 10.512 0.3857 0.2938 -1.8835 +59787TIP3 H290969 5.254 8.637 10.442 -0.5817 -1.4418 0.3986 +59788TIP3 OH290970 4.501 10.394 14.222 0.0687 -0.2781 -0.0278 +59788TIP3 H190971 4.439 10.321 14.219 1.4440 -1.4950 0.3730 +59788TIP3 H290972 4.463 10.460 14.163 -2.1218 -0.5366 1.0072 +59789TIP3 OH290973 1.946 6.557 13.995 -0.0529 0.3186 0.2025 +59789TIP3 H190974 1.985 6.485 13.946 -1.4788 0.6851 -1.5760 +59789TIP3 H290975 1.883 6.515 14.054 -0.6190 0.0701 -0.5720 +59790TIP3 OH290976 4.518 1.983 15.199 0.2496 0.0143 -0.3457 +59790TIP3 H190977 4.432 1.986 15.156 -0.4756 0.4514 1.0550 +59790TIP3 H290978 4.515 1.903 15.252 0.7434 -0.0209 -0.3720 +59791TIP3 OH290979 4.756 10.318 12.778 -0.4095 -0.0031 -0.3270 +59791TIP3 H190980 4.851 10.310 12.778 -0.3692 0.3869 0.1242 +59791TIP3 H290981 4.732 10.317 12.871 -0.9473 -1.1698 -0.4592 +59792TIP3 OH290982 10.231 4.539 8.527 -0.4612 -0.1218 0.4755 +59792TIP3 H190983 10.300 4.474 8.543 -1.0472 -1.5851 -2.2647 +59792TIP3 H290984 10.270 4.601 8.465 -1.1586 -0.2054 -0.0611 +59793TIP3 OH290985 3.471 5.968 13.502 0.0475 -0.3477 -0.0937 +59793TIP3 H190986 3.489 6.043 13.558 1.8484 -0.0257 -1.0413 +59793TIP3 H290987 3.451 5.897 13.563 -0.2242 0.5280 0.8629 +59794TIP3 OH290988 6.907 5.973 10.842 0.1083 0.2272 0.2359 +59794TIP3 H190989 6.985 5.935 10.802 -0.2034 -0.5029 0.3141 +59794TIP3 H290990 6.849 5.899 10.858 -0.1260 0.6135 1.2572 +59795TIP3 OH290991 6.737 5.056 22.601 0.3723 0.3942 0.1135 +59795TIP3 H190992 6.665 5.035 22.660 1.4526 -0.4009 1.1863 +59795TIP3 H290993 6.745 5.151 22.606 -1.0558 0.5903 -0.6076 +59796TIP3 OH290994 1.184 7.312 7.332 -0.0126 -0.1634 0.3983 +59796TIP3 H190995 1.116 7.302 7.265 -2.6018 2.2271 2.3731 +59796TIP3 H290996 1.154 7.256 7.404 1.3004 -0.6912 0.5544 +59797TIP3 OH290997 11.015 8.463 10.231 0.3733 -0.3279 -0.0290 +59797TIP3 H190998 10.981 8.551 10.247 -0.0899 -0.8608 2.5052 +59797TIP3 H290999 10.938 8.413 10.203 0.5383 -0.0417 -1.0094 +59798TIP3 OH291000 5.713 1.778 11.266 -0.3306 0.3538 -0.2731 +59798TIP3 H191001 5.661 1.858 11.275 -1.6228 -0.3395 -1.1622 +59798TIP3 H291002 5.702 1.752 11.175 1.2061 -0.1105 -0.3546 +59799TIP3 OH291003 8.977 3.790 15.545 -0.0802 0.0047 -0.0690 +59799TIP3 H191004 8.905 3.775 15.607 1.1869 -2.2655 0.9861 +59799TIP3 H291005 9.038 3.846 15.593 -0.1038 0.0836 -0.1292 +59800TIP3 OH291006 2.143 11.497 8.727 -0.4542 0.7405 -0.5606 +59800TIP3 H191007 2.141 11.583 8.769 0.4015 0.2658 0.4965 +59800TIP3 H291008 2.123 11.435 8.797 -0.9356 0.0586 -1.2828 +59801TIP3 OH291009 9.887 3.519 12.374 0.3388 0.3995 0.8320 +59801TIP3 H191010 9.939 3.492 12.298 0.4708 -0.1255 1.0990 +59801TIP3 H291011 9.840 3.439 12.400 -0.8910 0.9544 0.3699 +59802TIP3 OH291012 6.421 3.432 10.608 -0.1900 -0.2394 0.1621 +59802TIP3 H191013 6.434 3.339 10.588 -0.8542 -0.5530 1.1269 +59802TIP3 H291014 6.332 3.450 10.578 -0.8373 -0.4669 1.8394 +59803TIP3 OH291015 4.880 8.961 16.070 0.3041 -0.3473 0.0704 +59803TIP3 H191016 4.973 8.970 16.089 0.1491 -0.9821 1.2169 +59803TIP3 H291017 4.868 8.868 16.052 -0.5871 -0.9052 3.0028 +59804TIP3 OH291018 10.944 4.951 1.314 -0.1553 -0.2090 -0.1646 +59804TIP3 H191019 10.892 5.027 1.287 1.9407 1.5756 0.5170 +59804TIP3 H291020 10.915 4.932 1.403 -0.5042 -0.0136 -0.2359 +59805TIP3 OH291021 7.653 3.277 14.688 -0.2630 -0.5912 0.1539 +59805TIP3 H191022 7.714 3.332 14.639 -0.9137 -0.8878 -1.0200 +59805TIP3 H291023 7.609 3.338 14.747 -0.2795 -0.0126 -0.4398 +59806TIP3 OH291024 1.991 8.062 14.077 0.1018 0.3729 -0.0770 +59806TIP3 H191025 1.968 8.136 14.132 1.1671 1.8633 -1.5336 +59806TIP3 H291026 2.021 7.995 14.138 0.8128 1.7850 1.1954 +59807TIP3 OH291027 7.255 5.499 7.593 -0.0735 0.5668 -0.0598 +59807TIP3 H191028 7.266 5.570 7.657 1.0453 1.1118 -0.8287 +59807TIP3 H291029 7.337 5.500 7.543 1.5733 -3.4977 2.0839 +59808TIP3 OH291030 1.897 3.127 3.030 0.0472 0.5031 0.2235 +59808TIP3 H191031 1.980 3.156 2.993 0.0408 -0.2221 -0.3809 +59808TIP3 H291032 1.853 3.080 2.958 0.2816 -1.4510 1.2765 +59809TIP3 OH291033 7.937 1.926 9.094 0.0413 0.0680 0.1686 +59809TIP3 H191034 7.894 1.843 9.074 -1.8706 0.4803 2.2579 +59809TIP3 H291035 7.962 1.918 9.186 0.5888 1.5164 0.1653 +59810TIP3 OH291036 10.450 0.342 0.232 0.1272 0.3181 0.2641 +59810TIP3 H191037 10.545 0.339 0.227 0.0624 0.3594 -2.0897 +59810TIP3 H291038 10.430 0.343 0.326 2.3220 -2.6751 0.8727 +59811TIP3 OH291039 5.847 0.173 17.941 -0.3589 0.1938 -0.4147 +59811TIP3 H191040 5.834 0.103 18.005 -0.5344 -0.5914 -1.2822 +59811TIP3 H291041 5.855 0.127 17.857 2.1658 1.0115 -0.7054 +59812TIP3 OH291042 3.231 9.714 13.188 -0.2589 -0.5775 0.5734 +59812TIP3 H191043 3.248 9.806 13.211 0.5201 -0.6185 0.2185 +59812TIP3 H291044 3.319 9.677 13.177 -0.4964 -0.3899 -3.1804 +59813TIP3 OH291045 3.935 1.874 11.769 -0.2865 0.6241 -0.4072 +59813TIP3 H191046 3.941 1.967 11.747 -1.1009 0.3513 -1.9050 +59813TIP3 H291047 3.873 1.870 11.842 -0.7254 1.1976 -0.7483 +59814TIP3 OH291048 6.632 0.278 14.501 -0.2498 0.2357 0.3446 +59814TIP3 H191049 6.613 0.356 14.552 0.3080 0.5196 0.1284 +59814TIP3 H291050 6.612 0.303 14.411 0.4477 0.3134 0.2047 +59815TIP3 OH291051 5.452 8.679 15.240 -0.6603 0.0494 0.2813 +59815TIP3 H191052 5.534 8.670 15.192 0.1881 1.5839 1.3556 +59815TIP3 H291053 5.389 8.626 15.190 0.8324 -0.7255 -0.8682 +59816TIP3 OH291054 4.988 3.108 9.313 -0.1150 -0.0426 -0.4941 +59816TIP3 H191055 4.899 3.087 9.285 0.0901 -1.0848 -0.4268 +59816TIP3 H291056 5.042 3.039 9.273 0.3968 -0.6063 1.0681 +59817TIP3 OH291057 0.763 1.363 0.075 -0.0585 -0.1514 -0.1009 +59817TIP3 H191058 0.751 1.340 0.167 1.6538 1.9234 0.7332 +59817TIP3 H291059 0.787 1.281 0.033 0.3474 -0.9251 1.5417 +59818TIP3 OH291060 8.013 3.155 8.630 0.2801 0.0775 0.0081 +59818TIP3 H191061 7.998 3.092 8.560 -1.0047 0.8604 -0.4552 +59818TIP3 H291062 8.108 3.157 8.641 0.3593 -1.7761 -0.0957 +59819TIP3 OH291063 4.645 5.945 9.468 0.8737 0.0609 -0.5520 +59819TIP3 H191064 4.723 5.983 9.429 0.7752 1.5732 0.6833 +59819TIP3 H291065 4.652 5.962 9.561 -1.7149 1.7761 -0.5702 +59820TIP3 OH291066 10.371 1.244 12.655 0.2799 -0.1620 0.6847 +59820TIP3 H191067 10.366 1.150 12.670 -0.9812 0.0509 1.7504 +59820TIP3 H291068 10.451 1.256 12.603 -1.4190 -2.1870 -2.7656 +59821TIP3 OH291069 10.432 9.922 15.063 -0.3060 -0.0440 0.2343 +59821TIP3 H191070 10.491 9.872 15.120 0.8314 -0.0616 -0.9147 +59821TIP3 H291071 10.453 9.892 14.975 -2.1862 -0.1680 -0.2004 +59822TIP3 OH291072 10.006 7.034 7.797 0.7202 -0.8900 0.1117 +59822TIP3 H191073 9.932 7.026 7.857 1.1855 1.8127 1.1562 +59822TIP3 H291074 9.971 7.082 7.722 0.5632 -2.8342 -1.1620 +59823TIP3 OH291075 11.022 2.965 15.944 -0.2937 -0.0421 0.3994 +59823TIP3 H191076 11.094 3.025 15.928 -0.1922 0.0050 1.0017 +59823TIP3 H291077 11.062 2.878 15.950 -0.4488 -0.1891 -0.5425 +59824TIP3 OH291078 5.626 0.100 20.754 0.6407 -0.0664 0.6233 +59824TIP3 H191079 5.630 0.012 20.792 1.3990 0.0103 0.7433 +59824TIP3 H291080 5.534 0.113 20.734 0.6883 -1.3968 -0.5910 +59825TIP3 OH291081 5.146 9.919 0.742 0.1620 0.3028 0.3982 +59825TIP3 H191082 5.097 10.001 0.731 -0.1373 0.1496 0.5734 +59825TIP3 H291083 5.237 9.943 0.726 0.0047 0.5489 -0.1273 +59826TIP3 OH291084 0.582 0.923 13.149 -0.1376 -0.1212 0.5274 +59826TIP3 H191085 0.527 0.897 13.075 -0.4359 -0.2354 0.7864 +59826TIP3 H291086 0.597 1.016 13.135 1.3159 -0.4953 -0.6485 +59827TIP3 OH291087 1.160 11.267 13.338 0.0233 0.3768 -0.1051 +59827TIP3 H191088 1.205 11.252 13.255 2.0424 0.6865 0.8676 +59827TIP3 H291089 1.112 11.185 13.355 2.2219 -0.9673 -0.0516 +59828TIP3 OH291090 8.693 2.053 9.701 -0.1454 0.1366 0.5422 +59828TIP3 H191091 8.619 2.114 9.694 -0.7911 -0.6513 0.3769 +59828TIP3 H291092 8.727 2.068 9.789 -1.7260 -0.8459 1.3648 +59829TIP3 OH291093 3.351 1.427 9.020 0.3218 -0.1254 -0.3034 +59829TIP3 H191094 3.288 1.437 8.948 0.7179 0.4970 -0.5728 +59829TIP3 H291095 3.313 1.477 9.092 -0.1382 -0.8558 -0.0357 +59830TIP3 OH291096 0.574 0.880 10.307 0.1791 -0.5287 -0.1361 +59830TIP3 H191097 0.659 0.909 10.274 0.3895 -0.3279 0.5625 +59830TIP3 H291098 0.568 0.917 10.395 -1.5898 1.2865 -0.9525 +59831TIP3 OH291099 7.203 1.262 12.461 -0.3220 0.3389 0.2897 +59831TIP3 H191100 7.276 1.321 12.443 1.1715 -1.4060 0.3978 +59831TIP3 H291101 7.204 1.200 12.388 -1.6356 0.1771 0.3725 +59832TIP3 OH291102 6.592 1.110 1.379 -0.4039 0.1765 0.1463 +59832TIP3 H191103 6.613 1.184 1.436 -0.5577 -0.3550 0.9119 +59832TIP3 H291104 6.585 1.149 1.292 -0.4589 1.0642 0.5254 +59833TIP3 OH291105 0.688 4.174 9.002 -0.0231 0.5387 -0.4981 +59833TIP3 H191106 0.750 4.247 8.994 1.3153 -0.5019 0.0795 +59833TIP3 H291107 0.654 4.182 9.091 2.8915 -1.5807 0.9658 +59834TIP3 OH291108 2.294 11.002 22.151 0.4043 0.1838 0.5504 +59834TIP3 H191109 2.279 10.952 22.070 1.2624 -0.4885 0.7974 +59834TIP3 H291110 2.241 11.081 22.140 2.3274 1.2927 -1.7502 +59835TIP3 OH291111 0.583 3.254 13.438 -0.5009 0.0066 0.4133 +59835TIP3 H191112 0.536 3.222 13.361 0.2045 -1.0124 0.3843 +59835TIP3 H291113 0.591 3.177 13.495 0.0689 0.4474 0.9448 +59836TIP3 OH291114 10.509 2.528 10.846 -0.3092 0.0776 -0.1088 +59836TIP3 H191115 10.438 2.591 10.859 -0.5230 -0.1044 -0.3670 +59836TIP3 H291116 10.503 2.505 10.753 0.8293 0.9283 -0.4107 +59837TIP3 OH291117 7.409 5.211 9.869 -0.0712 0.7855 0.1083 +59837TIP3 H191118 7.404 5.185 9.777 -1.0982 -0.8808 0.6059 +59837TIP3 H291119 7.343 5.279 9.878 0.4012 1.3375 -0.4881 +59838TIP3 OH291120 10.099 7.522 10.746 -0.0893 -0.2593 0.3391 +59838TIP3 H191121 10.113 7.562 10.831 -1.5763 -1.4675 1.2041 +59838TIP3 H291122 10.123 7.430 10.758 -0.9693 -0.5964 -0.3247 +59839TIP3 OH291123 3.840 2.885 13.562 -0.1474 0.0416 0.4245 +59839TIP3 H191124 3.761 2.939 13.565 -0.2195 -0.0724 0.5891 +59839TIP3 H291125 3.809 2.797 13.585 -0.2682 -0.3498 -1.1271 +59840TIP3 OH291126 2.857 0.888 1.961 -0.1916 -0.1843 0.7700 +59840TIP3 H191127 2.826 0.975 1.986 0.2594 0.5564 -1.1374 +59840TIP3 H291128 2.952 0.894 1.970 0.0041 0.1702 -1.2132 +59841TIP3 OH291129 8.844 9.564 15.804 0.4830 0.1713 -0.0433 +59841TIP3 H191130 8.843 9.651 15.844 1.5736 -0.0801 0.5538 +59841TIP3 H291131 8.928 9.526 15.829 -0.4152 -1.5099 0.6798 +59842TIP3 OH291132 2.514 4.962 11.605 -0.0244 -0.5808 -0.3956 +59842TIP3 H191133 2.533 5.039 11.659 0.2535 0.7209 -2.2568 +59842TIP3 H291134 2.596 4.913 11.602 0.2985 -0.0348 -0.5840 +59843TIP3 OH291135 6.788 8.191 14.775 -0.2479 -0.0220 -0.1189 +59843TIP3 H191136 6.828 8.143 14.847 0.1995 -0.2343 -0.5070 +59843TIP3 H291137 6.744 8.266 14.817 -1.1107 -0.8558 0.5064 +59844TIP3 OH291138 5.817 2.496 14.543 0.0873 -0.4543 -0.4699 +59844TIP3 H191139 5.777 2.575 14.580 1.3138 -0.1547 0.2374 +59844TIP3 H291140 5.857 2.452 14.618 0.4536 -1.1292 -1.0565 +59845TIP3 OH291141 8.072 10.632 13.403 0.3153 -0.1461 0.1206 +59845TIP3 H191142 8.136 10.653 13.335 0.2724 0.8084 0.3569 +59845TIP3 H291143 7.988 10.659 13.365 0.5877 3.3587 1.6394 +59846TIP3 OH291144 7.872 5.731 6.593 -0.5316 0.3230 0.7137 +59846TIP3 H191145 7.898 5.638 6.596 0.7164 0.5015 -1.7082 +59846TIP3 H291146 7.929 5.774 6.657 -0.5082 -0.4422 1.2273 +59847TIP3 OH291147 10.490 2.886 11.046 0.2960 0.1595 -0.0540 +59847TIP3 H191148 10.474 2.972 11.008 -0.4889 0.5664 1.1610 +59847TIP3 H291149 10.433 2.827 10.996 2.4341 -0.0939 -2.3829 +59848TIP3 OH291150 5.433 7.380 23.321 0.4106 -0.8098 -0.3743 +59848TIP3 H191151 5.400 7.294 23.295 1.3439 -0.7270 -1.9609 +59848TIP3 H291152 5.363 7.440 23.298 0.0898 -1.0450 -0.0302 +59849TIP3 OH291153 1.733 6.114 7.862 0.0723 -0.5643 -0.4517 +59849TIP3 H191154 1.702 6.024 7.855 -1.0273 -0.3312 1.0280 +59849TIP3 H291155 1.697 6.146 7.944 0.6049 1.1731 -0.8489 +59850TIP3 OH291156 10.527 8.044 8.548 0.7792 0.4848 0.5259 +59850TIP3 H191157 10.436 8.014 8.548 0.9695 -0.1660 -0.8581 +59850TIP3 H291158 10.521 8.140 8.551 -0.0127 0.5070 -0.7733 +59851TIP3 OH291159 7.157 0.848 9.607 -0.3841 0.2472 0.2746 +59851TIP3 H191160 7.165 0.887 9.521 -0.8365 1.3579 0.7158 +59851TIP3 H291161 7.246 0.823 9.631 -0.4082 -1.1395 -0.9701 +59852TIP3 OH291162 6.267 8.757 2.344 -0.1031 -0.5731 0.2764 +59852TIP3 H191163 6.339 8.820 2.336 -2.1103 1.9868 1.1446 +59852TIP3 H291164 6.221 8.763 2.260 -0.3123 -0.8864 0.3667 +59853TIP3 OH291165 2.694 0.122 11.715 -0.1147 -0.8941 -1.0281 +59853TIP3 H191166 2.747 0.197 11.686 2.1440 -1.1694 1.8949 +59853TIP3 H291167 2.604 0.149 11.699 0.4367 3.2324 1.2491 +59854TIP3 OH291168 9.927 9.799 13.126 -0.4219 -0.2478 -0.1628 +59854TIP3 H191169 9.836 9.825 13.110 -0.4773 -0.6920 -0.6396 +59854TIP3 H291170 9.930 9.778 13.219 -1.1861 -1.5818 -0.3972 +59855TIP3 OH291171 11.385 3.752 12.635 -0.3064 0.2567 -0.0445 +59855TIP3 H191172 11.477 3.738 12.657 -0.3645 -0.1185 -0.0358 +59855TIP3 H291173 11.340 3.755 12.719 -0.1752 1.4038 -0.0005 +59856TIP3 OH291174 8.863 1.272 22.114 -0.6052 -0.0457 0.4425 +59856TIP3 H191175 8.843 1.298 22.024 0.5937 -0.4907 0.0238 +59856TIP3 H291176 8.916 1.344 22.149 -1.6528 0.4458 1.0346 +59857TIP3 OH291177 1.991 0.486 11.142 -0.0040 0.5973 0.1176 +59857TIP3 H191178 1.954 0.402 11.114 0.5614 0.7698 -1.2430 +59857TIP3 H291179 2.048 0.463 11.216 0.0372 -0.2076 -0.1504 +59858TIP3 OH291180 9.702 10.673 11.993 0.1731 0.4163 0.0599 +59858TIP3 H191181 9.724 10.670 12.086 -1.1212 0.3989 0.3972 +59858TIP3 H291182 9.634 10.606 11.983 -0.0172 0.7244 -0.8111 +59859TIP3 OH291183 6.577 6.892 11.304 0.4466 0.1836 0.1621 +59859TIP3 H191184 6.513 6.948 11.349 0.6023 1.3041 -0.9530 +59859TIP3 H291185 6.658 6.904 11.355 -0.1541 -1.1025 1.4723 +59860TIP3 OH291186 0.893 3.662 8.421 0.7946 -0.3079 -0.3287 +59860TIP3 H191187 0.948 3.651 8.344 0.5508 -1.2574 -0.3768 +59860TIP3 H291188 0.939 3.728 8.473 1.0610 0.1933 -1.1850 +59861TIP3 OH291189 4.877 5.195 22.054 -0.2211 0.4174 -0.9698 +59861TIP3 H191190 4.815 5.122 22.047 -1.5545 0.8627 3.1880 +59861TIP3 H291191 4.961 5.153 22.076 -0.7404 0.0042 0.3431 +59862TIP3 OH291192 6.313 6.775 9.132 -0.4811 -0.1944 0.2913 +59862TIP3 H191193 6.358 6.817 9.204 -1.9449 -0.2533 1.2866 +59862TIP3 H291194 6.288 6.847 9.074 -0.3107 -0.0236 0.4309 +59863TIP3 OH291195 1.442 2.258 8.526 -0.1446 -0.6671 -0.3368 +59863TIP3 H191196 1.459 2.346 8.559 -1.8836 -1.2925 2.6462 +59863TIP3 H291197 1.356 2.264 8.486 0.1234 -0.8366 -0.9443 +59864TIP3 OH291198 10.450 8.957 10.522 -0.3333 0.2965 -0.5381 +59864TIP3 H191199 10.494 8.925 10.443 1.8529 -0.1435 0.7745 +59864TIP3 H291200 10.395 9.028 10.492 0.8686 0.5006 -2.3998 +59865TIP3 OH291201 0.321 1.821 9.642 0.4087 0.1431 -0.6931 +59865TIP3 H191202 0.365 1.890 9.691 0.6550 0.2452 -1.0585 +59865TIP3 H291203 0.237 1.860 9.616 0.3215 0.1238 -0.4467 +59866TIP3 OH291204 2.875 0.697 2.789 0.6360 0.7137 -0.1497 +59866TIP3 H191205 2.930 0.729 2.861 0.0321 -0.3928 0.8347 +59866TIP3 H291206 2.836 0.617 2.823 1.3525 -0.5785 -2.1840 +59867TIP3 OH291207 8.280 3.301 8.383 -0.1271 -0.3847 -0.3303 +59867TIP3 H191208 8.295 3.212 8.414 -0.6152 -0.1564 0.6212 +59867TIP3 H291209 8.267 3.293 8.289 2.3429 -1.0052 -0.6841 +59868TIP3 OH291210 7.203 10.839 3.699 0.4387 0.3855 -0.6131 +59868TIP3 H191211 7.186 10.871 3.788 -0.7427 0.3519 -0.8026 +59868TIP3 H291212 7.246 10.755 3.711 -2.0443 -0.8843 0.0097 +59869TIP3 OH291213 6.965 5.274 12.753 -0.3873 0.5326 -0.3409 +59869TIP3 H191214 6.963 5.204 12.688 0.9033 -1.2663 1.4505 +59869TIP3 H291215 6.914 5.240 12.826 -0.3060 1.7664 0.3105 +59870TIP3 OH291216 7.246 8.046 10.200 0.7255 -0.3525 -0.2347 +59870TIP3 H191217 7.226 7.982 10.268 2.0154 0.5708 1.0617 +59870TIP3 H291218 7.340 8.060 10.206 0.6912 0.6414 -1.4328 +59871TIP3 OH291219 8.245 7.298 9.508 1.2180 0.0557 -0.5647 +59871TIP3 H191220 8.215 7.233 9.445 -0.9918 0.1870 0.2358 +59871TIP3 H291221 8.187 7.373 9.495 1.7390 0.6822 0.5369 +59872TIP3 OH291222 0.868 7.318 1.305 -0.3580 0.2595 0.2296 +59872TIP3 H191223 0.789 7.272 1.278 -0.6190 0.9111 -0.1167 +59872TIP3 H291224 0.842 7.410 1.313 0.3104 0.4509 0.2978 +59873TIP3 OH291225 9.898 10.898 0.791 -0.1751 0.1436 -0.3946 +59873TIP3 H191226 9.909 10.984 0.752 2.4377 -0.5552 -1.3978 +59873TIP3 H291227 9.957 10.898 0.866 0.4484 -0.9854 -0.8535 +59874TIP3 OH291228 2.583 7.600 8.598 -0.1820 0.2431 0.1596 +59874TIP3 H191229 2.642 7.538 8.640 -0.8191 -0.2081 0.4079 +59874TIP3 H291230 2.521 7.625 8.667 0.9378 2.3233 0.5000 +59875TIP3 OH291231 3.588 4.765 11.788 -0.2801 0.0688 0.5121 +59875TIP3 H191232 3.528 4.798 11.721 -1.3055 -0.9457 0.8910 +59875TIP3 H291233 3.673 4.759 11.744 -0.9438 -0.6450 -0.7336 +59876TIP3 OH291234 10.412 3.139 20.059 -0.6170 0.3843 0.1645 +59876TIP3 H191235 10.370 3.097 20.134 -2.8410 0.6270 -0.8563 +59876TIP3 H291236 10.386 3.085 19.984 0.7519 0.6970 -0.5752 +59877TIP3 OH291237 11.370 11.065 8.337 0.0822 -0.1464 -0.6057 +59877TIP3 H191238 11.431 11.039 8.268 0.3012 0.6183 -0.7095 +59877TIP3 H291239 11.291 11.015 8.319 -0.4827 1.2908 -2.4658 +59878TIP3 OH291240 0.136 8.202 14.751 -0.0164 0.2629 -0.0320 +59878TIP3 H191241 0.097 8.121 14.782 -0.4734 1.3390 2.4633 +59878TIP3 H291242 0.230 8.183 14.746 -0.2292 -0.7010 -0.4795 +59879TIP3 OH291243 11.348 9.768 16.382 0.3315 -0.1439 -0.0123 +59879TIP3 H191244 11.333 9.675 16.366 -0.0381 -0.3139 1.1863 +59879TIP3 H291245 11.267 9.798 16.423 1.4042 0.0848 2.0477 +59880TIP3 OH291246 10.257 0.072 8.309 0.3608 0.1425 -0.0112 +59880TIP3 H191247 10.312 0.038 8.238 -0.4096 -1.5927 0.1713 +59880TIP3 H291248 10.319 0.113 8.370 1.0872 1.2154 -1.4186 +59881TIP3 OH291249 5.968 8.843 3.720 0.1889 1.0178 -0.7922 +59881TIP3 H191250 5.878 8.867 3.696 -0.1431 0.5535 -0.0373 +59881TIP3 H291251 5.964 8.825 3.814 0.8903 0.1664 -0.9112 +59882TIP3 OH291252 6.522 6.074 10.436 -0.1409 0.1917 0.2797 +59882TIP3 H191253 6.532 6.038 10.524 2.7130 -0.8955 -0.3955 +59882TIP3 H291254 6.534 6.168 10.446 -1.8416 0.3504 1.2590 +59883TIP3 OH291255 9.463 8.575 9.208 -0.0077 0.2623 -0.5686 +59883TIP3 H191256 9.491 8.518 9.280 0.2348 1.2390 0.1301 +59883TIP3 H291257 9.426 8.515 9.143 0.3591 -0.7017 0.0857 +59884TIP3 OH291258 7.455 2.454 1.470 0.3190 0.0686 0.2398 +59884TIP3 H191259 7.426 2.533 1.515 0.5561 -0.0407 0.5795 +59884TIP3 H291260 7.545 2.473 1.443 -0.3916 0.8408 -1.7983 +59885TIP3 OH291261 2.224 4.198 2.028 -0.1048 0.3726 0.1021 +59885TIP3 H191262 2.139 4.210 1.986 -0.5361 -1.6480 0.2826 +59885TIP3 H291263 2.212 4.232 2.117 -0.8345 -0.1435 0.2138 +59886TIP3 OH291264 3.742 3.048 9.690 0.1490 -0.0460 0.4460 +59886TIP3 H191265 3.769 2.961 9.719 -1.6609 -0.5303 0.8016 +59886TIP3 H291266 3.790 3.108 9.747 -0.5288 -0.9019 1.9928 +59887TIP3 OH291267 8.234 7.172 11.310 0.8676 -0.0596 -0.3326 +59887TIP3 H191268 8.233 7.250 11.365 3.4276 -1.4893 1.9296 +59887TIP3 H291269 8.242 7.206 11.221 1.1328 2.2612 0.5062 +59888TIP3 OH291270 0.731 6.950 11.356 0.1614 -0.4040 0.0364 +59888TIP3 H191271 0.814 6.953 11.308 -0.1812 0.2701 -0.5258 +59888TIP3 H291272 0.664 6.946 11.288 -0.3199 0.2825 0.4649 +59889TIP3 OH291273 4.152 10.129 7.982 -0.3113 0.4651 -0.0111 +59889TIP3 H191274 4.097 10.168 7.914 0.4308 -2.2920 -2.3428 +59889TIP3 H291275 4.107 10.047 8.005 1.2769 -0.3640 0.2376 +59890TIP3 OH291276 11.434 3.019 8.839 0.6036 0.4893 0.4920 +59890TIP3 H191277 11.379 2.946 8.810 1.2354 0.0267 0.4265 +59890TIP3 H291278 11.422 3.087 8.772 -3.0676 2.0885 2.4977 +59891TIP3 OH291279 0.860 9.708 0.390 0.0563 0.2727 0.5409 +59891TIP3 H191280 0.888 9.799 0.374 1.7601 -0.0928 1.1932 +59891TIP3 H291281 0.767 9.707 0.368 -0.0461 2.2331 0.7315 +59892TIP3 OH291282 1.502 1.923 10.697 0.1371 -0.2847 -0.2718 +59892TIP3 H191283 1.531 1.862 10.629 1.8429 -0.1525 0.2819 +59892TIP3 H291284 1.489 1.869 10.774 0.7055 -0.0889 -0.0356 +59893TIP3 OH291285 5.689 3.549 20.080 -0.6748 0.0001 0.8732 +59893TIP3 H191286 5.707 3.474 20.136 -1.1425 -0.3801 0.5324 +59893TIP3 H291287 5.626 3.602 20.129 0.6841 0.9036 1.7117 +59894TIP3 OH291288 8.387 9.955 14.944 -0.1618 0.7021 0.5063 +59894TIP3 H191289 8.345 9.869 14.944 1.0267 0.0464 2.6007 +59894TIP3 H291290 8.378 9.987 14.854 -0.9174 -1.4609 -0.2340 +59895TIP3 OH291291 4.636 9.969 22.596 0.2101 0.2680 -0.5107 +59895TIP3 H191292 4.615 10.061 22.584 1.3200 0.6160 0.0756 +59895TIP3 H291293 4.725 9.960 22.561 0.8782 -0.1356 1.2037 +59896TIP3 OH291294 2.933 8.160 10.446 -0.2683 -0.4316 -0.0182 +59896TIP3 H191295 2.891 8.141 10.362 -1.0738 -3.7158 0.9864 +59896TIP3 H291296 3.014 8.109 10.444 -0.4593 -0.8189 1.2763 +59897TIP3 OH291297 7.671 1.015 11.006 0.0014 0.1117 0.2880 +59897TIP3 H191298 7.650 1.103 10.975 1.0829 0.7421 1.2627 +59897TIP3 H291299 7.602 0.959 10.970 -0.3552 1.2557 -0.8562 +59898TIP3 OH291300 6.342 9.781 9.542 -0.0713 -0.1341 -0.3863 +59898TIP3 H191301 6.394 9.803 9.466 -1.3926 -0.5075 -1.4377 +59898TIP3 H291302 6.330 9.686 9.537 -1.4643 0.0289 -0.6077 +59899TIP3 OH291303 2.210 7.358 18.837 0.1077 -0.5459 -0.3328 +59899TIP3 H191304 2.235 7.268 18.820 -0.5427 -1.2053 1.8201 +59899TIP3 H291305 2.117 7.361 18.817 -0.0828 -0.6451 0.4746 +59900TIP3 OH291306 5.975 9.009 15.098 -0.3987 0.7961 -0.4562 +59900TIP3 H191307 5.927 8.937 15.138 0.5531 -0.5512 -1.6196 +59900TIP3 H291308 5.973 8.991 15.004 0.8764 1.6187 -0.6797 +59901TIP3 OH291309 6.253 6.576 4.338 -0.4938 0.7648 0.4441 +59901TIP3 H191310 6.305 6.544 4.264 -2.3691 1.3302 -1.2130 +59901TIP3 H291311 6.317 6.596 4.406 1.1811 -1.3262 -0.4083 +59902TIP3 OH291312 2.123 11.316 8.347 0.5031 0.1763 -0.2657 +59902TIP3 H191313 2.182 11.357 8.283 -1.1197 0.5029 -1.6164 +59902TIP3 H291314 2.062 11.386 8.371 0.4917 -0.2203 0.9410 +59903TIP3 OH291315 2.998 4.042 3.183 0.3868 0.2468 0.0410 +59903TIP3 H191316 2.960 4.077 3.102 -0.9642 1.7116 1.2476 +59903TIP3 H291317 2.953 3.959 3.196 -1.2156 1.1258 0.4974 +59904TIP3 OH291318 6.055 2.115 11.038 0.0191 0.2360 -1.0068 +59904TIP3 H191319 6.096 2.063 10.968 0.4534 1.2003 -1.4963 +59904TIP3 H291320 6.063 2.061 11.116 0.4823 -0.4273 -1.4962 +59905TIP3 OH291321 8.060 5.043 12.050 -0.5928 -0.1377 -0.0182 +59905TIP3 H191322 8.056 5.100 11.973 -0.4913 0.1443 0.1852 +59905TIP3 H291323 8.058 4.954 12.014 1.0731 -0.0281 -0.4336 +59906TIP3 OH291324 3.418 6.368 14.658 0.2059 -0.2946 0.2739 +59906TIP3 H191325 3.374 6.446 14.691 0.2737 -0.5387 0.9633 +59906TIP3 H291326 3.357 6.296 14.679 0.0939 -0.4131 -0.4530 +59907TIP3 OH291327 6.926 8.483 12.677 -0.1440 0.5859 0.2436 +59907TIP3 H191328 6.932 8.391 12.703 -1.2993 0.7854 1.3163 +59907TIP3 H291329 6.859 8.484 12.609 -1.2088 0.8015 1.2622 +59908TIP3 OH291330 5.383 10.705 11.908 0.2352 0.3874 -0.0325 +59908TIP3 H191331 5.398 10.797 11.889 0.0886 0.7483 1.4234 +59908TIP3 H291332 5.352 10.704 11.999 -3.3847 -0.7486 -1.1066 +59909TIP3 OH291333 3.769 9.935 13.897 -0.3898 0.3384 0.3101 +59909TIP3 H191334 3.841 9.880 13.865 -1.3835 0.1977 -1.8834 +59909TIP3 H291335 3.721 9.879 13.959 -0.5910 -0.8232 -0.8536 +59910TIP3 OH291336 3.883 0.241 8.306 0.0025 -0.0374 -0.0307 +59910TIP3 H191337 3.930 0.321 8.329 0.2479 0.2593 -1.4309 +59910TIP3 H291338 3.803 0.272 8.263 -0.0614 -0.5391 -0.2774 +59911TIP3 OH291339 9.262 11.602 9.025 -0.1446 0.1209 0.3661 +59911TIP3 H191340 9.345 11.649 9.030 -1.0189 1.8024 -0.1702 +59911TIP3 H291341 9.283 11.518 8.983 1.4200 0.1040 1.1416 +59912TIP3 OH291342 4.720 2.189 14.497 0.2794 0.4273 -0.2365 +59912TIP3 H191343 4.733 2.284 14.491 0.8490 0.4536 1.0687 +59912TIP3 H291344 4.671 2.177 14.578 -0.6831 -0.3329 -0.9070 +59913TIP3 OH291345 9.143 11.429 10.318 -0.1614 -0.0945 0.3070 +59913TIP3 H191346 9.222 11.473 10.349 0.8512 -1.1726 -0.6146 +59913TIP3 H291347 9.071 11.472 10.365 1.0211 0.4173 1.7396 +59914TIP3 OH291348 2.163 9.301 12.125 0.3633 -0.5632 -0.1813 +59914TIP3 H191349 2.195 9.360 12.194 0.6581 -0.0230 -0.7768 +59914TIP3 H291350 2.093 9.349 12.082 1.6322 0.0398 -1.6922 +59915TIP3 OH291351 2.728 11.092 9.210 0.4417 -0.2261 0.2899 +59915TIP3 H191352 2.729 11.142 9.128 0.3143 0.5311 0.7412 +59915TIP3 H291353 2.674 11.144 9.269 -1.2860 -1.8137 0.2224 +59916TIP3 OH291354 3.169 8.399 13.352 -0.5576 -0.2713 0.0018 +59916TIP3 H191355 3.156 8.394 13.257 1.0159 1.1788 -0.3436 +59916TIP3 H291356 3.112 8.471 13.379 -0.1425 0.0807 -0.0472 +59917TIP3 OH291357 1.374 1.813 0.067 -1.0612 0.2818 0.0726 +59917TIP3 H191358 1.466 1.793 0.049 -1.0949 -0.9505 1.1775 +59917TIP3 H291359 1.336 1.831 -0.020 0.1035 0.3494 -0.4373 +59918TIP3 OH291360 7.423 10.656 1.335 0.0059 -0.5008 -0.0877 +59918TIP3 H191361 7.438 10.570 1.374 0.3586 -0.3008 0.2288 +59918TIP3 H291362 7.328 10.662 1.324 -0.2752 0.0130 2.1037 +59919TIP3 OH291363 3.528 8.046 12.443 0.5350 -0.5659 -0.1238 +59919TIP3 H191364 3.552 7.954 12.455 -2.3755 -1.6227 -1.4136 +59919TIP3 H291365 3.520 8.056 12.348 -2.4200 -0.0276 0.0785 +59920TIP3 OH291366 0.839 7.436 11.975 -0.0637 -0.0669 -0.8117 +59920TIP3 H191367 0.800 7.498 11.913 -0.9398 -0.6649 -0.8885 +59920TIP3 H291368 0.773 7.367 11.984 0.2299 -0.2148 0.4574 +59921TIP3 OH291369 3.981 7.704 14.437 0.6283 -0.2540 -0.0463 +59921TIP3 H191370 4.062 7.652 14.443 1.6995 1.2701 -0.6062 +59921TIP3 H291371 4.005 7.779 14.383 -1.7322 -0.7527 -1.9431 +59922TIP3 OH291372 1.947 9.646 7.702 0.7374 -0.0204 -0.1662 +59922TIP3 H191373 1.946 9.697 7.621 -0.3832 1.2252 0.5727 +59922TIP3 H291374 1.957 9.555 7.674 1.7207 0.4949 -1.6006 +59923TIP3 OH291375 9.554 2.302 14.223 0.3187 0.1630 -0.5317 +59923TIP3 H191376 9.578 2.344 14.141 -1.5558 2.6434 0.0586 +59923TIP3 H291377 9.458 2.296 14.220 0.0314 1.7989 2.0478 +59924TIP3 OH291378 8.990 10.451 12.271 0.5655 0.1563 0.7012 +59924TIP3 H191379 9.050 10.463 12.197 0.0066 -0.7552 0.0853 +59924TIP3 H291380 8.920 10.514 12.255 0.3733 -0.1375 0.3776 +59925TIP3 OH291381 7.662 7.601 12.970 0.0064 0.7262 0.3913 +59925TIP3 H191382 7.646 7.595 13.065 -0.6149 0.9685 0.3102 +59925TIP3 H291383 7.700 7.688 12.958 0.0230 0.7219 0.4143 +59926TIP3 OH291384 11.539 0.759 7.522 -0.7034 0.2423 0.1004 +59926TIP3 H191385 11.475 0.756 7.593 -0.5015 -0.2078 0.2673 +59926TIP3 H291386 11.615 0.713 7.557 0.0984 1.6721 0.2885 +59927TIP3 OH291387 6.424 4.470 9.691 -0.4232 -0.6140 -0.1452 +59927TIP3 H191388 6.479 4.396 9.717 -0.1980 0.0314 1.3059 +59927TIP3 H291389 6.471 4.510 9.618 0.4182 -0.8167 0.2669 +59928TIP3 OH291390 8.687 8.405 2.182 -0.2960 0.3632 0.0551 +59928TIP3 H191391 8.656 8.485 2.141 0.0216 -1.0530 -3.2237 +59928TIP3 H291392 8.614 8.344 2.173 0.2261 -0.3494 0.5844 +59929TIP3 OH291393 6.976 10.944 0.523 0.1769 0.1257 -0.0114 +59929TIP3 H191394 6.934 10.859 0.511 -1.8082 1.1927 -1.3293 +59929TIP3 H291395 6.914 10.995 0.575 1.6283 0.5977 1.3322 +59930TIP3 OH291396 2.437 4.630 7.724 -0.3248 -0.5364 -0.0565 +59930TIP3 H191397 2.422 4.540 7.754 1.0923 -0.4563 1.0326 +59930TIP3 H291398 2.384 4.684 7.782 -0.1287 -0.5974 0.1833 +59931TIP3 OH291399 6.454 2.832 8.739 -0.0158 -0.7491 -0.0047 +59931TIP3 H191400 6.444 2.834 8.644 -1.4814 0.6106 0.1333 +59931TIP3 H291401 6.368 2.856 8.772 1.0936 1.3109 1.6188 +59932TIP3 OH291402 6.799 10.920 8.664 -0.1099 -0.0097 -0.0422 +59932TIP3 H191403 6.762 10.972 8.592 -0.2073 0.6276 0.4617 +59932TIP3 H291404 6.847 10.984 8.718 2.0092 -0.8419 -0.8275 +59933TIP3 OH291405 7.090 7.879 13.758 -0.6001 -0.3022 -0.1471 +59933TIP3 H191406 7.136 7.866 13.841 -0.1412 -0.8044 -0.4742 +59933TIP3 H291407 7.040 7.798 13.746 0.4380 -0.8418 -1.0425 +59934TIP3 OH291408 10.489 0.109 21.022 -0.2101 0.0615 -0.1514 +59934TIP3 H191409 10.576 0.108 21.063 0.7299 1.0401 -1.9660 +59934TIP3 H291410 10.437 0.166 21.078 0.5043 0.0023 0.6050 +59935TIP3 OH291411 6.891 10.461 9.751 0.3660 -0.3401 -0.3678 +59935TIP3 H191412 6.879 10.556 9.752 0.1107 -0.3725 -0.1072 +59935TIP3 H291413 6.953 10.445 9.681 1.2940 0.1250 0.3267 +59936TIP3 OH291414 9.806 2.505 12.356 0.4170 -0.5664 -0.1570 +59936TIP3 H191415 9.714 2.501 12.333 0.5230 -1.0595 -0.4924 +59936TIP3 H291416 9.811 2.575 12.422 0.4693 2.6745 -3.3002 +59937TIP3 OH291417 4.661 7.889 9.220 -0.0056 0.1614 0.1088 +59937TIP3 H191418 4.572 7.855 9.232 -1.1175 2.4226 -1.2421 +59937TIP3 H291419 4.715 7.831 9.274 -1.9919 -2.4632 -0.4755 +59938TIP3 OH291420 2.266 4.717 12.067 -0.1627 -0.4874 0.2348 +59938TIP3 H191421 2.226 4.793 12.025 1.8033 -0.2191 -1.2842 +59938TIP3 H291422 2.337 4.752 12.120 0.3192 -1.2201 0.0883 +59939TIP3 OH291423 7.170 4.124 11.571 0.4376 0.0811 -0.4150 +59939TIP3 H191424 7.080 4.132 11.603 0.6986 0.7422 0.1832 +59939TIP3 H291425 7.202 4.214 11.567 1.1256 -0.1597 -0.4671 +59940TIP3 OH291426 5.169 6.692 9.363 -0.2221 0.6879 0.4476 +59940TIP3 H191427 5.196 6.749 9.435 -0.0703 0.9281 0.1996 +59940TIP3 H291428 5.197 6.738 9.284 0.0487 0.1924 0.2524 +59941TIP3 OH291429 0.581 7.128 8.767 0.0923 -0.4040 0.5493 +59941TIP3 H191430 0.647 7.069 8.803 -0.4956 -1.6803 -0.3939 +59941TIP3 H291431 0.598 7.212 8.810 0.6792 -1.3518 2.2432 +59942TIP3 OH291432 6.913 3.260 9.000 -0.8321 0.2159 -0.5651 +59942TIP3 H191433 6.886 3.276 8.910 1.4632 -0.1988 -1.3782 +59942TIP3 H291434 7.006 3.241 8.995 -0.7597 -0.4441 1.8368 +59943TIP3 OH291435 8.512 7.506 12.218 -0.2130 -0.1581 -0.1923 +59943TIP3 H191436 8.558 7.573 12.167 -1.2997 0.8835 0.1554 +59943TIP3 H291437 8.519 7.536 12.309 -1.1434 -0.2361 -0.0856 +59944TIP3 OH291438 9.142 2.180 20.932 0.2980 0.2611 0.4086 +59944TIP3 H191439 9.174 2.162 21.021 1.2436 -0.3055 -0.0353 +59944TIP3 H291440 9.076 2.249 20.944 1.3809 1.1742 1.4021 +59945TIP3 OH291441 4.472 3.599 14.844 -0.7336 -0.2758 -0.0489 +59945TIP3 H191442 4.451 3.686 14.878 -0.7373 0.3912 -1.6656 +59945TIP3 H291443 4.547 3.570 14.897 0.0679 1.2456 -0.2823 +59946TIP3 OH291444 8.470 10.495 13.932 -0.5256 -0.2966 -0.0774 +59946TIP3 H191445 8.448 10.584 13.904 1.3869 0.4299 0.5965 +59946TIP3 H291446 8.392 10.465 13.979 -1.6260 0.5722 -1.2575 +59947TIP3 OH291447 0.220 7.411 15.829 0.1828 -0.1071 0.7467 +59947TIP3 H191448 0.246 7.337 15.775 -0.0568 -0.2885 0.8760 +59947TIP3 H291449 0.133 7.386 15.863 -1.4467 1.5836 -1.7961 +59948TIP3 OH291450 6.655 10.983 11.207 -0.8144 0.3671 0.0836 +59948TIP3 H191451 6.656 10.894 11.170 0.1242 0.6948 -0.7385 +59948TIP3 H291452 6.563 11.006 11.214 -1.0395 0.3374 -2.2269 +59949TIP3 OH291453 1.009 6.052 15.586 0.6117 0.7100 0.0067 +59949TIP3 H191454 1.091 6.006 15.566 -0.4841 -1.9140 1.1238 +59949TIP3 H291455 1.022 6.084 15.676 0.5293 0.5873 0.0615 +59950TIP3 OH291456 3.249 7.104 11.758 0.4357 0.3698 -0.4054 +59950TIP3 H191457 3.334 7.131 11.723 -1.3247 2.4861 -3.5557 +59950TIP3 H291458 3.218 7.038 11.696 -0.7420 0.5471 -0.0283 +59951TIP3 OH291459 8.969 7.160 8.542 0.0108 -0.3961 -0.6235 +59951TIP3 H191460 8.979 7.081 8.488 -0.9455 -1.2412 0.3941 +59951TIP3 H291461 8.875 7.179 8.539 0.2332 0.7496 -0.8811 +59952TIP3 OH291462 10.173 10.885 10.773 0.1547 -0.2819 0.0522 +59952TIP3 H191463 10.254 10.921 10.736 -0.2657 -0.2518 -0.8947 +59952TIP3 H291464 10.201 10.821 10.837 0.9498 -1.2765 -1.2454 +59953TIP3 OH291465 6.957 8.389 9.813 0.7062 0.4346 0.4615 +59953TIP3 H191466 6.984 8.477 9.785 0.6707 0.6545 1.0994 +59953TIP3 H291467 7.035 8.353 9.855 -0.0361 1.2084 2.6312 +59954TIP3 OH291468 2.918 1.370 12.331 0.4455 -0.0483 -0.2417 +59954TIP3 H191469 2.978 1.301 12.306 0.3765 -0.1108 -0.2351 +59954TIP3 H291470 2.913 1.427 12.254 -2.1431 -1.8828 -1.5787 +59955TIP3 OH291471 5.367 11.581 12.597 -0.0537 -0.0684 0.5153 +59955TIP3 H191472 5.453 11.563 12.559 -0.2830 0.7839 -0.4581 +59955TIP3 H291473 5.325 11.639 12.534 -1.7879 -1.3472 0.4221 +59956TIP3 OH291474 7.426 4.710 6.865 -0.1497 0.4366 -0.1831 +59956TIP3 H191475 7.349 4.654 6.873 0.9413 -1.4611 -1.8519 +59956TIP3 H291476 7.461 4.717 6.954 -0.6329 -1.1301 0.1582 +59957TIP3 OH291477 7.483 0.713 8.860 0.5430 0.4852 -0.1137 +59957TIP3 H191478 7.473 0.804 8.886 -0.1732 0.4295 -0.1818 +59957TIP3 H291479 7.433 0.705 8.779 0.3117 -0.0465 0.0733 +59958TIP3 OH291480 6.775 7.370 9.303 -0.3728 0.0757 -0.1156 +59958TIP3 H191481 6.733 7.401 9.223 1.8173 0.1013 -1.3211 +59958TIP3 H291482 6.703 7.363 9.366 -2.4724 -1.3847 -2.4547 +59959TIP3 OH291483 8.030 3.958 9.451 0.4953 -0.1755 0.1703 +59959TIP3 H191484 8.068 4.019 9.515 3.3846 -1.8734 0.2770 +59959TIP3 H291485 7.992 3.888 9.504 0.8513 -0.4458 0.0796 +59960TIP3 OH291486 8.347 4.824 10.008 -0.4411 0.1595 -0.1558 +59960TIP3 H191487 8.264 4.791 10.042 0.1479 -0.1977 1.0032 +59960TIP3 H291488 8.324 4.903 9.961 -1.1750 1.6090 2.4311 +59961TIP3 OH291489 4.355 5.061 13.927 0.3863 -0.2371 0.2989 +59961TIP3 H191490 4.392 5.138 13.884 -0.3510 -0.0443 0.0011 +59961TIP3 H291491 4.373 5.076 14.020 -0.0642 0.4745 0.2810 +59962TIP3 OH291492 4.089 5.940 14.118 -0.5271 -0.3517 0.1888 +59962TIP3 H191493 3.996 5.920 14.109 -0.9010 1.2533 0.1122 +59962TIP3 H291494 4.112 5.988 14.039 0.5870 -1.3787 -0.1493 +59963TIP3 OH291495 7.924 4.978 12.658 -0.2266 -0.4158 0.0627 +59963TIP3 H191496 7.996 5.029 12.622 -0.6331 0.0896 -0.0478 +59963TIP3 H291497 7.966 4.909 12.709 0.3479 -0.6571 -0.7195 +59964TIP3 OH291498 2.537 7.995 12.217 0.0320 0.3222 -0.5254 +59964TIP3 H191499 2.580 8.054 12.156 -0.2868 0.2200 -0.8523 +59964TIP3 H291500 2.599 7.924 12.230 0.0886 0.3287 -0.7568 +59965TIP3 OH291501 2.132 8.761 0.914 0.2815 0.3016 -0.2794 +59965TIP3 H191502 2.145 8.834 0.853 0.8995 0.7901 0.4275 +59965TIP3 H291503 2.209 8.763 0.970 0.7648 -1.4796 -0.8302 +59966TIP3 OH291504 2.017 10.543 7.861 0.1402 -0.0695 -0.3564 +59966TIP3 H191505 1.960 10.483 7.909 -0.6501 0.6723 -0.3493 +59966TIP3 H291506 2.011 10.515 7.770 0.3061 -0.4160 -0.2618 +59967TIP3 OH291507 7.650 5.120 13.315 0.7066 -0.3542 0.2942 +59967TIP3 H191508 7.653 5.038 13.365 -1.1795 -0.2323 0.6727 +59967TIP3 H291509 7.575 5.109 13.256 0.4348 1.0849 0.3425 +59968TIP3 OH291510 2.768 1.773 11.349 -0.5404 0.6986 0.6244 +59968TIP3 H191511 2.818 1.853 11.337 -1.3999 1.2588 0.6854 +59968TIP3 H291512 2.681 1.793 11.314 -0.6206 -0.3794 0.1499 +59969TIP3 OH291513 5.887 0.988 12.995 -0.1013 0.1236 0.1662 +59969TIP3 H191514 5.920 0.908 12.955 1.0030 0.8067 -0.3218 +59969TIP3 H291515 5.962 1.025 13.041 -0.6863 0.7082 0.6660 +59970TIP3 OH291516 4.933 9.928 23.338 -0.9998 0.4806 0.6147 +59970TIP3 H191517 4.981 9.864 23.392 -0.4208 -0.2611 -0.7256 +59970TIP3 H291518 4.988 10.006 23.339 -1.3515 0.7308 1.6713 +59971TIP3 OH291519 3.020 0.654 13.410 0.3395 0.6194 -0.3336 +59971TIP3 H191520 3.054 0.706 13.483 1.2782 0.6948 -0.8047 +59971TIP3 H291521 3.033 0.710 13.333 -0.5247 0.4906 -0.5826 +59972TIP3 OH291522 10.653 0.448 21.314 -0.0240 0.7120 -0.3556 +59972TIP3 H191523 10.647 0.535 21.274 0.1464 1.8434 1.9555 +59972TIP3 H291524 10.591 0.450 21.387 0.7950 -0.7343 0.4259 +59973TIP3 OH291525 5.137 3.428 7.352 -0.2068 0.1400 -0.4710 +59973TIP3 H191526 5.098 3.400 7.435 -2.0226 -0.1362 -1.3677 +59973TIP3 H291527 5.208 3.366 7.337 0.4309 0.4574 1.0695 +59974TIP3 OH291528 3.364 11.169 11.406 -0.1724 0.2229 0.5955 +59974TIP3 H191529 3.433 11.234 11.389 -0.6180 0.9477 1.4814 +59974TIP3 H291530 3.400 11.112 11.473 -0.3081 0.4093 0.8291 +59975TIP3 OH291531 3.265 6.650 9.458 -0.0652 0.1678 -0.2574 +59975TIP3 H191532 3.172 6.670 9.450 0.2529 1.9771 0.0457 +59975TIP3 H291533 3.300 6.663 9.371 -0.0227 -0.1590 -0.2914 +59976TIP3 OH291534 5.640 9.631 0.693 0.4099 -0.2744 -0.6629 +59976TIP3 H191535 5.643 9.638 0.598 -2.9662 -1.0338 -0.9429 +59976TIP3 H291536 5.618 9.539 0.709 -0.2473 0.1077 0.7823 +59977TIP3 OH291537 3.041 11.633 10.812 -0.1320 -0.1329 0.7011 +59977TIP3 H191538 3.015 11.621 10.904 0.1872 0.7121 0.9137 +59977TIP3 H291539 3.057 11.544 10.780 -0.1174 -0.4342 1.5083 +59978TIP3 OH291540 10.381 9.740 13.178 0.0766 0.1137 -0.1102 +59978TIP3 H191541 10.367 9.649 13.151 0.6128 -0.6060 1.8657 +59978TIP3 H291542 10.459 9.736 13.234 1.1285 2.0844 -1.3238 +59979TIP3 OH291543 3.020 3.772 13.044 0.3112 0.0565 0.1635 +59979TIP3 H191544 2.974 3.713 12.985 -1.2902 -0.0600 1.4738 +59979TIP3 H291545 3.098 3.723 13.071 -0.5682 -1.1369 0.5981 +59980TIP3 OH291546 4.114 7.158 9.304 -0.3066 -0.1541 0.6541 +59980TIP3 H191547 4.191 7.178 9.358 0.8208 -0.4804 -0.7443 +59980TIP3 H291548 4.092 7.068 9.327 3.0406 -2.0805 -2.4559 +59981TIP3 OH291549 2.451 2.554 12.001 0.5799 -0.1297 -0.2063 +59981TIP3 H191550 2.465 2.468 12.041 1.1350 -0.4019 -0.9606 +59981TIP3 H291551 2.451 2.537 11.907 0.6261 0.6856 -0.3582 +59982TIP3 OH291552 8.053 4.900 9.890 0.0828 0.2286 0.1080 +59982TIP3 H191553 8.028 4.935 9.976 -0.4301 -0.3139 0.1839 +59982TIP3 H291554 8.078 4.977 9.840 1.1708 0.4795 0.9957 +59983TIP3 OH291555 4.481 1.884 10.763 0.0688 0.0505 -0.2229 +59983TIP3 H191556 4.416 1.813 10.758 -1.0374 0.9897 0.2321 +59983TIP3 H291557 4.565 1.840 10.757 -0.5081 -1.5269 1.8484 +59984TIP3 OH291558 7.542 3.996 9.833 -0.1122 0.4949 0.1388 +59984TIP3 H191559 7.464 3.951 9.801 0.5291 -0.7258 0.1972 +59984TIP3 H291560 7.514 4.038 9.915 -1.4174 2.5375 -1.2671 +59985TIP3 OH291561 8.002 8.734 15.072 0.9097 -0.8577 0.4201 +59985TIP3 H191562 8.024 8.827 15.069 0.1882 -0.7044 -1.4850 +59985TIP3 H291563 7.907 8.733 15.083 0.9759 -1.3906 0.9769 +59986TIP3 OH291564 8.680 7.241 10.195 -0.0529 0.1565 -0.0394 +59986TIP3 H191565 8.635 7.319 10.160 0.6255 0.7946 0.4781 +59986TIP3 H291566 8.704 7.191 10.117 2.1394 1.9461 -0.6371 +59987TIP3 OH291567 3.435 3.341 9.366 -0.1757 0.2010 0.2880 +59987TIP3 H191568 3.450 3.282 9.440 -0.0728 0.6773 0.6479 +59987TIP3 H291569 3.455 3.288 9.289 -4.1831 -1.7033 0.2812 +59988TIP3 OH291570 9.938 7.205 10.561 -0.3239 -0.7422 0.1112 +59988TIP3 H191571 9.924 7.218 10.655 1.0745 -3.2727 0.7836 +59988TIP3 H291572 9.853 7.177 10.527 -1.2751 1.8367 0.2012 +59989TIP3 OH291573 6.259 1.492 15.111 0.1068 0.0187 0.1939 +59989TIP3 H191574 6.262 1.418 15.172 1.5385 -0.0604 0.0652 +59989TIP3 H291575 6.171 1.489 15.074 -0.6041 -0.2809 1.8172 +59990TIP3 OH291576 4.324 1.174 12.605 -0.1008 0.1958 -0.6825 +59990TIP3 H191577 4.276 1.240 12.555 -2.6239 0.1008 1.4542 +59990TIP3 H291578 4.375 1.225 12.668 -0.0238 0.1843 -0.7355 +59991TIP3 OH291579 0.171 11.084 12.897 -0.0320 0.2416 -0.2606 +59991TIP3 H191580 0.231 11.104 12.969 0.2726 0.9658 -0.7054 +59991TIP3 H291581 0.215 11.014 12.849 -0.2479 -0.2604 0.2672 +59992TIP3 OH291582 1.819 0.094 15.264 -0.1354 0.4502 0.2541 +59992TIP3 H191583 1.842 0.183 15.236 -1.3257 0.7745 0.2582 +59992TIP3 H291584 1.728 0.101 15.290 0.4357 -0.2334 2.5988 +59993TIP3 OH291585 11.147 0.339 13.001 0.3072 0.2926 0.5612 +59993TIP3 H191586 11.234 0.378 12.995 0.6642 -0.6689 -1.2927 +59993TIP3 H291587 11.146 0.272 12.932 -1.1187 -1.3100 2.0506 +59994TIP3 OH291588 3.522 0.779 8.914 -0.3754 0.1808 -0.5696 +59994TIP3 H191589 3.483 0.865 8.929 -0.2888 0.1190 0.0498 +59994TIP3 H291590 3.565 0.757 8.997 -1.7086 -1.1455 -0.1822 +59995TIP3 OH291591 11.120 7.516 11.715 -0.2883 -0.3874 -0.0735 +59995TIP3 H191592 11.068 7.471 11.781 0.4470 -0.5061 0.4361 +59995TIP3 H291593 11.104 7.609 11.731 -0.3362 -0.4229 0.0827 +59996TIP3 OH291594 5.271 4.883 9.545 0.4976 0.1939 -0.4834 +59996TIP3 H191595 5.360 4.864 9.573 0.3910 1.2215 0.6053 +59996TIP3 H291596 5.222 4.802 9.565 0.4713 0.7707 2.2019 +59997TIP3 OH291597 9.884 10.381 10.644 -0.7338 0.5566 -0.2248 +59997TIP3 H191598 9.956 10.349 10.590 -1.1201 1.8447 -1.5734 +59997TIP3 H291599 9.913 10.367 10.734 0.6696 -0.0669 -0.7455 +59998TIP3 OH291600 3.231 10.113 13.678 -0.2950 0.2208 -0.4199 +59998TIP3 H191601 3.261 10.154 13.759 -0.0128 -1.8053 0.5549 +59998TIP3 H291602 3.139 10.091 13.695 -0.8907 1.7188 -1.4842 +59999TIP3 OH291603 2.397 11.050 12.698 0.1155 -0.0482 -0.1138 +59999TIP3 H191604 2.346 11.028 12.621 -1.5540 0.5400 0.7754 +59999TIP3 H291605 2.434 10.967 12.727 -0.3878 -0.5029 -0.7536 +60000TIP3 OH291606 0.368 3.441 7.593 0.2589 -0.3928 -0.2284 +60000TIP3 H191607 0.291 3.390 7.616 0.1433 -0.5237 -0.8779 +60000TIP3 H291608 0.347 3.531 7.618 0.0569 -0.4950 -0.0345 +60001TIP3 OH291609 1.240 10.462 11.125 0.0582 -0.3863 0.1031 +60001TIP3 H191610 1.292 10.489 11.200 -0.3500 2.0821 -0.4121 +60001TIP3 H291611 1.302 10.456 11.053 0.0492 -0.0467 0.0637 +60002TIP3 OH291612 6.479 1.719 13.253 -0.3791 -0.5678 -0.0533 +60002TIP3 H191613 6.541 1.725 13.181 -0.2770 -1.4058 -0.0504 +60002TIP3 H291614 6.499 1.794 13.309 0.8640 -0.9989 0.1146 +60003TIP3 OH291615 9.482 0.379 8.878 -0.3180 -0.3931 0.3137 +60003TIP3 H191616 9.510 0.344 8.794 2.0986 -0.8011 1.2326 +60003TIP3 H291617 9.471 0.473 8.863 -1.3322 -0.6648 -0.7706 +60004TIP3 OH291618 5.702 2.111 12.926 0.0880 -0.1400 -0.1186 +60004TIP3 H191619 5.667 2.062 12.851 -0.4564 0.8731 -0.5535 +60004TIP3 H291620 5.794 2.126 12.904 0.1330 -0.5464 -0.2116 +60005TIP3 OH291621 8.279 8.771 8.874 -0.1512 -0.6171 0.1273 +60005TIP3 H191622 8.365 8.735 8.853 0.1795 -1.1891 2.1689 +60005TIP3 H291623 8.224 8.749 8.799 0.9619 -2.1855 -0.2724 +60006TIP3 OH291624 7.610 7.099 11.926 0.0062 -0.2338 0.2831 +60006TIP3 H191625 7.678 7.055 11.874 1.7926 0.9689 1.4818 +60006TIP3 H291626 7.588 7.176 11.874 0.8459 0.2773 0.6531 +60007TIP3 OH291627 3.513 8.226 12.976 0.1316 -0.1268 -0.2584 +60007TIP3 H191628 3.568 8.209 13.052 -1.5270 0.6520 1.1907 +60007TIP3 H291629 3.532 8.317 12.953 -1.3666 0.5514 1.0209 +60008TIP3 OH291630 4.279 9.108 11.647 -0.1271 -0.4498 -0.3477 +60008TIP3 H191631 4.356 9.164 11.654 -0.9692 0.7181 -0.0433 +60008TIP3 H291632 4.313 9.024 11.618 1.2911 -0.0417 0.0494 +60009TIP3 OH291633 7.085 7.947 1.783 -0.1569 -0.0765 -0.2568 +60009TIP3 H191634 7.018 8.003 1.822 0.6935 0.5010 0.4056 +60009TIP3 H291635 7.078 7.864 1.831 0.2408 0.3129 0.5052 +60010TIP3 OH291636 8.230 10.636 14.936 -0.3649 -0.4453 0.6465 +60010TIP3 H191637 8.237 10.595 15.022 -0.3884 -0.0125 0.8587 +60010TIP3 H291638 8.169 10.581 14.888 -0.6444 -0.4793 1.0357 +60011TIP3 OH291639 0.323 5.080 15.326 0.3442 0.2186 -0.0405 +60011TIP3 H191640 0.310 5.130 15.246 2.8160 1.8140 0.4310 +60011TIP3 H291641 0.244 5.027 15.335 0.6021 -1.3559 -4.4224 +60012TIP3 OH291642 3.546 6.510 14.435 1.0768 0.4184 -0.4074 +60012TIP3 H191643 3.506 6.458 14.504 -1.1388 2.2292 -0.2000 +60012TIP3 H291644 3.639 6.485 14.436 0.0833 -4.0441 -0.8999 +60013TIP3 OH291645 0.383 1.416 15.385 -0.0302 -0.0240 0.0943 +60013TIP3 H191646 0.348 1.345 15.440 -0.3267 0.6115 0.7444 +60013TIP3 H291647 0.320 1.487 15.395 0.0825 0.2177 -0.8324 +60014TIP3 OH291648 9.134 9.884 15.154 0.6505 -0.4016 0.2122 +60014TIP3 H191649 9.090 9.967 15.135 1.4086 -0.0440 0.0191 +60014TIP3 H291650 9.062 9.822 15.166 0.0276 0.5929 1.8797 +60015TIP3 OH291651 8.930 1.479 8.554 -0.2353 -0.6989 -0.2698 +60015TIP3 H191652 8.860 1.418 8.532 -1.3680 0.0893 0.9842 +60015TIP3 H291653 8.898 1.564 8.525 1.5442 -0.6800 -2.4884 +60016TIP3 OH291654 7.655 9.690 12.153 0.0781 -0.2806 0.0199 +60016TIP3 H191655 7.662 9.779 12.118 -2.1031 1.1171 2.7954 +60016TIP3 H291656 7.566 9.663 12.131 -0.3547 -0.4770 1.8528 +60017TIP3 OH291657 0.775 11.454 11.632 0.1781 -0.4481 -0.4334 +60017TIP3 H191658 0.694 11.459 11.582 0.5610 -0.7554 -1.0914 +60017TIP3 H291659 0.810 11.543 11.629 -0.8011 0.0279 1.0127 +60018TIP3 OH291660 5.545 1.588 21.798 0.0558 -0.7356 0.1429 +60018TIP3 H191661 5.495 1.587 21.879 2.3798 0.1809 1.7001 +60018TIP3 H291662 5.612 1.521 21.810 0.9228 -0.0482 -0.6732 +60019TIP3 OH291663 2.544 2.043 11.503 -0.0797 -0.0735 0.6913 +60019TIP3 H191664 2.527 2.089 11.421 -0.5154 -0.1258 0.7508 +60019TIP3 H291665 2.502 1.958 11.492 0.9155 -0.5519 0.4959 +60020TIP3 OH291666 2.163 6.604 12.048 -0.1643 0.0681 0.0874 +60020TIP3 H191667 2.198 6.670 12.108 -0.2253 0.7263 -0.5870 +60020TIP3 H291668 2.192 6.632 11.961 -0.9467 -0.3062 -0.3030 +60021TIP3 OH291669 4.410 6.689 10.034 0.3230 -0.4704 0.3332 +60021TIP3 H191670 4.438 6.652 9.950 2.1448 -0.8881 1.0601 +60021TIP3 H291671 4.316 6.672 10.038 0.3744 -1.3159 -1.1762 +60022TIP3 OH291672 11.129 6.785 1.604 -0.6067 -0.5121 -0.3341 +60022TIP3 H191673 11.095 6.731 1.675 1.2443 -0.4854 0.6204 +60022TIP3 H291674 11.061 6.850 1.590 -1.2014 -0.7674 1.1275 +60023TIP3 OH291675 2.353 4.339 8.294 0.0491 -0.3234 0.3055 +60023TIP3 H191676 2.308 4.315 8.375 -1.1569 -1.0700 -0.5547 +60023TIP3 H291677 2.362 4.434 8.299 2.1105 -0.5290 2.3580 +60024TIP3 OH291678 2.336 5.748 20.475 -0.0328 -0.0071 0.0027 +60024TIP3 H191679 2.431 5.754 20.477 -0.0670 0.8582 2.0278 +60024TIP3 H291680 2.315 5.716 20.388 2.1942 -2.1745 0.1802 +60025TIP3 OH291681 1.186 9.149 8.395 0.0332 0.2609 0.4984 +60025TIP3 H191682 1.214 9.111 8.312 -1.6293 0.8205 -0.3793 +60025TIP3 H291683 1.132 9.225 8.369 -0.2982 0.5967 2.0893 +60026TIP3 OH291684 4.025 5.359 12.729 0.1705 -0.2749 -0.4090 +60026TIP3 H191685 4.010 5.270 12.698 -0.1949 -0.7138 0.9270 +60026TIP3 H291686 3.956 5.374 12.794 0.1230 1.0545 -0.7285 +60027TIP3 OH291687 6.045 2.214 15.428 -0.1266 -0.2504 -0.0042 +60027TIP3 H191688 6.126 2.190 15.383 0.5488 0.8062 0.5947 +60027TIP3 H291689 5.976 2.203 15.362 0.4027 -1.7403 -0.3439 +60028TIP3 OH291690 8.271 8.116 10.194 0.4083 -0.6589 0.1218 +60028TIP3 H191691 8.319 8.049 10.146 0.1820 -0.5032 -0.3258 +60028TIP3 H291692 8.271 8.192 10.136 -0.1106 -0.5594 0.2503 +60029TIP3 OH291693 0.951 7.398 9.044 0.3458 -0.4817 -0.5246 +60029TIP3 H191694 1.024 7.452 9.074 0.1017 -1.1144 1.3879 +60029TIP3 H291695 0.891 7.459 9.003 1.1068 0.3412 -0.4476 +60030TIP3 OH291696 5.981 7.783 14.317 -0.0067 -0.4272 -0.2898 +60030TIP3 H191697 5.956 7.853 14.257 0.0935 0.3289 0.5115 +60030TIP3 H291698 5.914 7.716 14.306 -1.9880 1.1592 1.1894 +60031TIP3 OH291699 8.097 9.185 20.397 -0.3672 -0.3292 -0.0652 +60031TIP3 H191700 8.176 9.239 20.390 -0.4912 0.2153 1.9619 +60031TIP3 H291701 8.107 9.118 20.330 2.5805 -1.1946 1.0929 +60032TIP3 OH291702 1.757 9.787 13.846 0.3929 -0.2613 -0.0809 +60032TIP3 H191703 1.793 9.874 13.865 -1.1140 0.4382 -0.2971 +60032TIP3 H291704 1.736 9.751 13.932 -0.4672 0.2695 -0.0537 +60033TIP3 OH291705 7.514 7.255 11.304 0.0095 -0.1090 -0.1043 +60033TIP3 H191706 7.503 7.162 11.324 -2.1729 0.4865 1.9015 +60033TIP3 H291707 7.427 7.283 11.275 0.3667 1.5058 0.3143 +60034TIP3 OH291708 6.545 7.136 9.308 -0.4000 -0.1564 -0.3341 +60034TIP3 H191709 6.635 7.104 9.317 -0.2808 0.0216 -0.8738 +60034TIP3 H291710 6.534 7.196 9.382 0.3092 0.7041 -0.9072 +60035TIP3 OH291711 6.642 5.553 15.089 0.2361 -0.6363 -0.2886 +60035TIP3 H191712 6.678 5.578 15.175 1.1940 0.5695 -1.0026 +60035TIP3 H291713 6.633 5.458 15.094 -0.4227 -0.5218 1.4006 +60036TIP3 OH291714 9.225 8.939 14.140 0.2579 0.4453 0.2652 +60036TIP3 H191715 9.285 9.002 14.101 0.3135 0.3740 0.2339 +60036TIP3 H291716 9.138 8.973 14.119 0.2794 0.8967 0.8771 +60037TIP3 OH291717 1.231 0.349 12.810 -0.0812 -0.4158 -0.5895 +60037TIP3 H191718 1.263 0.414 12.872 1.2190 -2.0669 0.5600 +60037TIP3 H291719 1.168 0.297 12.860 0.8150 -1.6285 -0.6731 +60038TIP3 OH291720 6.428 3.975 7.579 -0.5920 -0.0973 -0.2417 +60038TIP3 H191721 6.363 4.040 7.607 1.0740 0.6501 2.2525 +60038TIP3 H291722 6.493 3.975 7.649 1.9330 -1.0703 -2.4008 +60039TIP3 OH291723 4.685 10.435 22.577 -0.2497 -0.4624 0.1320 +60039TIP3 H191724 4.707 10.480 22.496 2.1560 -0.9730 0.4342 +60039TIP3 H291725 4.637 10.500 22.628 0.5557 0.7617 -0.6155 +60040TIP3 OH291726 1.388 0.795 8.466 0.0154 -0.0785 0.5863 +60040TIP3 H191727 1.440 0.818 8.389 -1.5564 -0.4687 -0.6389 +60040TIP3 H291728 1.339 0.717 8.439 -2.0479 0.9119 1.2667 +60041TIP3 OH291729 11.445 3.717 11.669 -0.4386 -0.1236 0.2976 +60041TIP3 H191730 11.416 3.728 11.760 -0.5231 1.3321 0.1186 +60041TIP3 H291731 11.479 3.803 11.644 -1.8947 -0.0143 -1.5556 +60042TIP3 OH291732 4.870 6.092 10.249 0.2966 -0.5736 -0.1282 +60042TIP3 H191733 4.957 6.055 10.257 1.1091 1.4100 0.6529 +60042TIP3 H291734 4.826 6.035 10.185 2.7867 -0.4932 -2.0743 +60043TIP3 OH291735 10.573 9.235 15.338 0.2798 0.0235 -0.1463 +60043TIP3 H191736 10.634 9.197 15.275 1.4907 0.1362 0.9274 +60043TIP3 H291737 10.588 9.186 15.419 -2.8633 -1.6832 -0.4632 +60044TIP3 OH291738 8.789 7.486 12.270 0.2043 -0.3085 0.3051 +60044TIP3 H191739 8.775 7.435 12.349 -1.7804 0.3552 0.4487 +60044TIP3 H291740 8.720 7.456 12.210 1.8308 -1.0015 -1.3063 +60045TIP3 OH291741 5.111 1.364 13.737 -0.0038 0.1236 0.0765 +60045TIP3 H191742 5.180 1.325 13.683 -2.1311 -1.8185 -1.4570 +60045TIP3 H291743 5.113 1.312 13.817 0.9752 0.7945 0.5092 +60046TIP3 OH291744 10.506 4.286 22.917 -0.3242 0.4398 0.0487 +60046TIP3 H191745 10.541 4.224 22.981 -2.2502 0.0038 0.7676 +60046TIP3 H291746 10.495 4.235 22.837 0.3529 0.4929 -0.0767 +60047TIP3 OH291747 3.279 11.111 11.147 0.6975 -0.0508 -0.2120 +60047TIP3 H191748 3.239 11.024 11.143 -1.3290 0.8848 -1.1557 +60047TIP3 H291749 3.328 11.111 11.230 -1.6041 -1.1183 1.2270 +60048TIP3 OH291750 8.290 11.590 22.572 -0.5579 0.2115 -0.3462 +60048TIP3 H191751 8.365 11.626 22.621 -0.9354 -0.2289 0.5762 +60048TIP3 H291752 8.268 11.658 22.509 -0.1418 0.8594 0.1943 +60049TIP3 OH291753 4.153 4.677 12.676 0.1585 -0.4792 -0.0807 +60049TIP3 H191754 4.153 4.745 12.744 -0.4966 -0.3059 -0.2470 +60049TIP3 H291755 4.135 4.725 12.595 -0.5640 -0.8806 -0.1655 +60050TIP3 OH291756 7.995 11.467 11.621 -0.1969 0.3466 0.1298 +60050TIP3 H191757 8.069 11.460 11.681 0.4838 -0.6544 -0.8101 +60050TIP3 H291758 7.997 11.559 11.592 1.0479 0.1891 -0.3405 +60051TIP3 OH291759 1.997 3.001 14.408 0.5370 -0.6309 -0.4236 +60051TIP3 H191760 1.982 2.906 14.398 -0.0257 -0.7012 0.9471 +60051TIP3 H291761 2.088 3.008 14.438 0.4007 -0.7750 0.0267 +60052TIP3 OH291762 5.111 2.108 11.853 -0.3569 0.1235 -0.2579 +60052TIP3 H191763 5.124 2.203 11.853 -0.7201 0.1947 0.8463 +60052TIP3 H291764 5.154 2.077 11.773 2.8435 0.8219 1.0225 +60053TIP3 OH291765 8.873 5.889 13.808 -0.9127 0.2478 0.2343 +60053TIP3 H191766 8.797 5.872 13.864 -0.7203 -0.6922 0.2300 +60053TIP3 H291767 8.938 5.824 13.835 -0.7099 -0.0343 -0.8585 +60054TIP3 OH291768 4.298 9.759 1.516 -0.5952 -0.1230 -0.6611 +60054TIP3 H191769 4.362 9.751 1.587 0.7425 0.4267 -1.7461 +60054TIP3 H291770 4.293 9.672 1.478 0.0953 -0.0111 -1.0314 +60055TIP3 OH291771 7.117 8.086 9.135 0.0461 0.0578 0.3549 +60055TIP3 H191772 7.051 8.128 9.079 0.5866 -0.1408 -0.4430 +60055TIP3 H291773 7.072 8.072 9.219 -0.2223 2.0242 0.5878 +60056TIP3 OH291774 3.882 7.260 15.813 -0.4626 -0.0069 -0.8524 +60056TIP3 H191775 3.875 7.353 15.833 -0.8126 -0.2590 0.2778 +60056TIP3 H291776 3.859 7.216 15.895 2.0966 -1.0672 -0.5909 +60057TIP3 OH291777 7.293 8.291 12.640 0.1913 -0.2498 0.7250 +60057TIP3 H191778 7.384 8.267 12.654 -0.1087 -0.6442 2.1296 +60057TIP3 H291779 7.243 8.231 12.696 -1.0409 -0.9657 -1.0371 +60058TIP3 OH291780 7.132 0.126 10.279 -0.0562 0.2112 -0.4500 +60058TIP3 H191781 7.056 0.181 10.265 0.8600 1.3775 -0.9941 +60058TIP3 H291782 7.202 0.168 10.230 1.2843 -0.0729 1.1192 +60059TIP3 OH291783 2.905 5.944 14.219 -0.4755 -0.0849 -0.1471 +60059TIP3 H191784 2.940 5.975 14.136 1.4789 0.7339 0.9365 +60059TIP3 H291785 2.812 5.966 14.215 -0.9436 -2.0179 -2.9639 +60060TIP3 OH291786 5.051 0.564 7.858 -0.5827 0.3754 0.3192 +60060TIP3 H191787 5.138 0.534 7.882 -0.6245 -0.3450 -0.4053 +60060TIP3 H291788 4.992 0.495 7.887 -0.7293 -0.0379 -0.8942 +60061TIP3 OH291789 0.155 10.134 10.680 0.0802 -0.1268 0.3034 +60061TIP3 H191790 0.239 10.093 10.701 -0.3309 -0.5139 1.2231 +60061TIP3 H291791 0.148 10.126 10.585 -0.1323 -2.5349 0.4592 +60062TIP3 OH291792 4.351 9.781 2.595 0.6972 0.4636 -0.3603 +60062TIP3 H191793 4.263 9.751 2.572 1.1259 -2.6954 1.6064 +60062TIP3 H291794 4.337 9.866 2.636 -1.7502 -0.8162 1.7419 +60063TIP3 OH291795 0.799 11.592 13.679 0.2088 0.7872 0.2877 +60063TIP3 H191796 0.822 11.508 13.718 0.2165 0.5307 -0.2745 +60063TIP3 H291797 0.767 11.645 13.753 0.3395 0.3423 0.6611 +60064TIP3 OH291798 5.649 10.199 12.949 -0.0688 0.0220 0.7048 +60064TIP3 H191799 5.618 10.150 13.025 -2.1484 -1.3546 -0.9255 +60064TIP3 H291800 5.690 10.134 12.892 -0.8186 0.5452 -0.4761 +60065TIP3 OH291801 10.965 4.630 8.896 0.2991 0.8505 -0.1247 +60065TIP3 H191802 10.983 4.622 8.989 0.2693 2.7589 0.0795 +60065TIP3 H291803 10.965 4.540 8.864 1.8574 0.2355 1.4221 +60066TIP3 OH291804 3.768 1.203 1.290 -0.8173 0.1690 -0.1633 +60066TIP3 H191805 3.795 1.112 1.299 -1.2552 0.0537 0.0070 +60066TIP3 H291806 3.691 1.211 1.347 -0.0733 0.9444 0.7658 +60067TIP3 OH291807 0.030 3.197 13.482 0.5031 0.5903 -0.6440 +60067TIP3 H191808 0.031 3.283 13.526 2.1888 0.6977 -0.8461 +60067TIP3 H291809 0.079 3.211 13.402 0.4547 -0.4920 -0.8688 +60068TIP3 OH291810 6.214 8.854 14.980 -0.1648 0.0688 -0.3854 +60068TIP3 H191811 6.243 8.868 14.890 -1.4162 1.5538 -0.6012 +60068TIP3 H291812 6.156 8.928 14.998 -1.2962 -1.1123 1.0666 +60069TIP3 OH291813 10.636 1.806 10.544 0.7569 -0.2457 0.5508 +60069TIP3 H191814 10.692 1.738 10.507 3.1163 2.3099 -0.9531 +60069TIP3 H291815 10.677 1.829 10.627 -0.2733 -0.9036 1.2613 +60070TIP3 OH291816 7.154 5.459 20.688 -0.2666 -0.0945 0.1866 +60070TIP3 H191817 7.211 5.414 20.751 -0.6785 -1.8399 -0.6192 +60070TIP3 H291818 7.214 5.512 20.635 0.9254 -2.8358 -1.4580 +60071TIP3 OH291819 7.081 8.744 13.023 0.3222 0.0935 0.3625 +60071TIP3 H191820 7.072 8.813 13.089 1.3875 0.5795 0.0322 +60071TIP3 H291821 7.153 8.774 12.968 -1.9774 0.8431 -2.4393 +60072TIP3 OH291822 4.028 10.488 15.167 0.1286 0.1163 -0.1172 +60072TIP3 H191823 4.032 10.488 15.262 -2.0078 1.4152 0.0415 +60072TIP3 H291824 3.934 10.482 15.147 0.5412 -0.4183 -2.1472 +60073TIP3 OH291825 11.677 10.416 14.062 -0.1022 -0.3522 -0.1349 +60073TIP3 H191826 11.628 10.333 14.058 0.4041 -0.6064 -2.9658 +60073TIP3 H291827 11.755 10.394 14.114 -0.4792 -1.3767 0.0361 +60074TIP3 OH291828 4.007 8.899 14.671 0.1480 -0.6867 0.0703 +60074TIP3 H191829 3.990 8.959 14.598 2.0078 -1.8625 -1.4044 +60074TIP3 H291830 4.088 8.931 14.710 -1.1034 0.2682 2.0867 +60075TIP3 OH291831 1.484 7.226 3.087 0.2072 0.0106 0.1241 +60075TIP3 H191832 1.416 7.227 3.020 0.0744 -0.8746 0.2379 +60075TIP3 H291833 1.437 7.221 3.170 0.3261 2.2630 0.3861 +60076TIP3 OH291834 1.150 0.629 12.532 -0.6688 0.0636 -0.3404 +60076TIP3 H191835 1.208 0.635 12.608 0.3977 -2.0970 -0.8963 +60076TIP3 H291836 1.141 0.535 12.517 -1.0421 0.4342 -2.7610 +60077TIP3 OH291837 2.181 0.138 11.825 -0.0214 -0.1792 1.0076 +60077TIP3 H191838 2.107 0.079 11.811 -1.2848 1.7055 -0.7927 +60077TIP3 H291839 2.246 0.112 11.760 -0.4070 0.1069 0.4967 +60078TIP3 OH291840 8.068 4.234 8.258 0.3104 0.5563 -0.0115 +60078TIP3 H191841 8.102 4.182 8.331 1.7089 0.8088 -0.4619 +60078TIP3 H291842 8.099 4.323 8.274 -2.0421 1.3076 0.7314 +60079TIP3 OH291843 6.106 8.379 6.897 -0.0661 -0.0722 0.1438 +60079TIP3 H191844 6.061 8.464 6.894 -2.0078 -1.0795 -1.3308 +60079TIP3 H291845 6.188 8.393 6.849 -0.6518 0.8013 -0.6166 +60080TIP3 OH291846 10.902 11.627 2.207 0.3332 -0.1841 -0.6301 +60080TIP3 H191847 10.810 11.649 2.222 0.8098 1.2956 0.4367 +60080TIP3 H291848 10.949 11.705 2.236 1.8618 -0.4064 -2.3743 +60081TIP3 OH291849 11.713 2.989 15.038 0.0916 0.1360 -0.4809 +60081TIP3 H191850 11.677 2.949 15.117 -1.2533 -1.7723 -1.9668 +60081TIP3 H291851 11.685 3.081 15.043 0.3836 0.1516 1.4234 +60082TIP3 OH291852 8.522 0.688 0.108 -0.2260 -0.4331 0.9017 +60082TIP3 H191853 8.490 0.626 0.043 0.7093 -0.1054 0.1136 +60082TIP3 H291854 8.451 0.694 0.172 -1.7040 0.1938 -0.7171 +60083TIP3 OH291855 0.495 0.394 10.018 0.2440 0.1015 0.2306 +60083TIP3 H191856 0.436 0.469 10.023 -0.3889 -0.3992 0.6932 +60083TIP3 H291857 0.567 0.416 10.077 -0.4880 -0.0960 1.2423 +60084TIP3 OH291858 2.874 1.263 11.978 0.4617 0.6550 -0.0662 +60084TIP3 H191859 2.864 1.218 12.062 0.7280 3.1584 1.4317 +60084TIP3 H291860 2.966 1.290 11.977 0.2470 1.3860 -0.7490 +60085TIP3 OH291861 4.844 5.092 11.970 -0.2951 0.4665 -0.4255 +60085TIP3 H191862 4.852 5.187 11.978 -0.7594 0.5610 -0.9986 +60085TIP3 H291863 4.758 5.078 11.929 -0.2340 -0.1995 -0.3495 +60086TIP3 OH291864 3.573 6.884 19.936 0.1934 0.0340 -0.0527 +60086TIP3 H191865 3.650 6.840 19.971 -0.4086 -1.3608 -0.4419 +60086TIP3 H291866 3.522 6.815 19.895 -1.3725 0.8968 0.3632 +60087TIP3 OH291867 11.250 7.108 3.688 -0.0930 -0.2754 0.5582 +60087TIP3 H191868 11.264 7.154 3.770 1.5798 0.0467 0.1156 +60087TIP3 H291869 11.283 7.167 3.620 0.6388 -1.4422 -0.1468 +60088TIP3 OH291870 9.764 0.892 8.567 0.1365 -0.0494 0.0952 +60088TIP3 H191871 9.826 0.853 8.629 1.4242 -2.3660 -2.4286 +60088TIP3 H291872 9.680 0.851 8.588 0.5060 -0.6307 0.4593 +60089TIP3 OH291873 7.828 0.628 11.621 -0.6336 0.3414 0.0566 +60089TIP3 H191874 7.881 0.706 11.639 0.3268 -0.7385 2.4485 +60089TIP3 H291875 7.890 0.565 11.584 -0.6575 -0.2715 1.0175 +60090TIP3 OH291876 0.839 5.469 3.048 0.4435 -0.7300 0.3090 +60090TIP3 H191877 0.899 5.421 2.991 0.4597 0.4044 -0.6670 +60090TIP3 H291878 0.777 5.402 3.078 0.5767 -1.4135 -0.8630 +60091TIP3 OH291879 5.304 11.576 10.353 0.3683 -0.1700 -0.3690 +60091TIP3 H191880 5.298 11.621 10.269 1.3191 1.1436 0.2220 +60091TIP3 H291881 5.280 11.643 10.417 1.7939 -0.5010 0.5482 +60092TIP3 OH291882 9.360 2.654 16.061 -0.5225 0.4092 0.7765 +60092TIP3 H191883 9.395 2.591 15.997 1.1816 1.2568 0.8240 +60092TIP3 H291884 9.404 2.736 16.040 -2.7743 1.6819 0.6501 +60093TIP3 OH291885 4.510 10.850 14.024 0.8752 0.3968 0.3072 +60093TIP3 H191886 4.439 10.914 14.019 -0.4225 -1.0074 0.0735 +60093TIP3 H291887 4.532 10.845 14.117 0.1242 0.2895 0.4839 +60094TIP3 OH291888 3.669 0.344 9.514 -0.0552 -0.3258 0.1633 +60094TIP3 H191889 3.745 0.291 9.490 -0.5624 -1.2493 0.5535 +60094TIP3 H291890 3.617 0.288 9.571 -1.9422 -0.3694 -1.5111 +60095TIP3 OH291891 10.245 6.415 2.953 -0.1865 -0.1724 0.1155 +60095TIP3 H191892 10.254 6.438 3.046 1.9811 -1.5038 0.3044 +60095TIP3 H291893 10.322 6.361 2.934 -2.0019 -2.2909 -1.7600 +60096TIP3 OH291894 6.277 8.269 8.035 -1.0124 -0.7013 0.4043 +60096TIP3 H191895 6.359 8.223 8.020 -0.3692 0.5204 0.0830 +60096TIP3 H291896 6.220 8.239 7.964 0.4382 1.3308 -1.7699 +60097TIP3 OH291897 10.410 7.833 10.192 0.2019 0.0964 -0.1926 +60097TIP3 H191898 10.398 7.901 10.258 -1.1629 0.7366 -1.0393 +60097TIP3 H291899 10.322 7.798 10.177 0.7811 -1.3842 -0.2770 +60098TIP3 OH291900 2.629 4.590 21.705 -0.2633 -0.0107 0.1173 +60098TIP3 H191901 2.652 4.612 21.615 -0.4759 1.1607 0.3273 +60098TIP3 H291902 2.579 4.666 21.736 -1.3530 -0.9702 0.7974 +60099TIP3 OH291903 6.405 4.961 20.478 0.2390 0.4399 -0.0365 +60099TIP3 H191904 6.448 5.046 20.485 0.8493 0.1605 -0.3185 +60099TIP3 H291905 6.320 4.974 20.519 1.1774 0.5815 2.0031 +60100TIP3 OH291906 10.799 8.176 9.008 0.4033 -0.2770 0.3050 +60100TIP3 H191907 10.819 8.094 9.054 2.6734 0.4786 0.8240 +60100TIP3 H291908 10.732 8.152 8.944 1.2501 -2.6143 0.1820 +60101TIP3 OH291909 10.898 6.325 12.369 0.0225 -0.1681 -0.4835 +60101TIP3 H191910 10.857 6.406 12.399 -1.0711 -0.6305 -0.6828 +60101TIP3 H291911 10.868 6.259 12.431 -0.0292 -0.6273 -0.9914 +60102TIP3 OH291912 11.664 10.095 10.141 0.4827 -0.1032 0.1852 +60102TIP3 H191913 11.703 10.026 10.194 -0.5515 -0.9903 -0.1758 +60102TIP3 H291914 11.571 10.092 10.162 -0.1903 -1.3163 -2.4871 +60103TIP3 OH291915 1.560 7.484 10.355 -0.9315 0.2120 -0.3049 +60103TIP3 H191916 1.528 7.450 10.439 -1.7620 -0.1831 -0.7705 +60103TIP3 H291917 1.483 7.483 10.298 -0.4039 0.6030 -1.0321 +60104TIP3 OH291918 1.120 10.667 9.976 0.5052 0.0110 -0.1128 +60104TIP3 H191919 1.103 10.613 9.899 0.3428 -1.3373 0.8374 +60104TIP3 H291920 1.033 10.691 10.008 0.5012 -1.2308 0.8629 +60105TIP3 OH291921 1.244 8.473 2.631 -0.2842 0.0921 -0.9364 +60105TIP3 H191922 1.157 8.511 2.640 -1.5386 -2.6656 -0.5259 +60105TIP3 H291923 1.272 8.457 2.721 0.3779 0.3558 -1.0923 +60106TIP3 OH291924 7.615 0.746 13.743 -0.2247 -0.0823 0.4386 +60106TIP3 H191925 7.556 0.741 13.818 1.8084 -1.2010 2.0570 +60106TIP3 H291926 7.610 0.660 13.703 1.0133 -0.5188 1.1846 +60107TIP3 OH291927 1.366 6.250 1.679 0.2145 -0.1769 -0.6897 +60107TIP3 H191928 1.419 6.278 1.754 -1.1044 -0.9299 0.5584 +60107TIP3 H291929 1.431 6.227 1.611 1.4753 -0.6816 0.6383 +60108TIP3 OH291930 10.757 0.072 10.474 -0.3324 0.2424 0.2892 +60108TIP3 H191931 10.827 0.112 10.422 -1.2119 1.2111 -0.1984 +60108TIP3 H291932 10.687 0.138 10.474 -1.4625 -0.9122 0.2700 +60109TIP3 OH291933 9.764 1.954 1.955 -0.0017 -0.3109 -0.0325 +60109TIP3 H191934 9.797 1.875 1.914 -0.7001 -0.5370 -0.1726 +60109TIP3 H291935 9.695 1.985 1.896 -1.8150 -1.2680 1.4845 +60110TIP3 OH291936 6.507 2.831 10.417 -0.6461 -0.1567 0.0992 +60110TIP3 H191937 6.513 2.735 10.410 -0.6521 -0.2689 1.4907 +60110TIP3 H291938 6.418 2.847 10.448 -0.5218 0.2896 0.2215 +60111TIP3 OH291939 7.344 8.032 12.201 -0.5667 0.0661 -0.1236 +60111TIP3 H191940 7.391 8.076 12.271 -0.8953 -2.9011 2.1461 +60111TIP3 H291941 7.260 8.078 12.195 -0.3010 0.7170 1.0622 +60112TIP3 OH291942 8.619 6.300 12.211 -0.3808 0.0099 -0.5366 +60112TIP3 H191943 8.623 6.396 12.219 -0.9643 0.0639 -0.8010 +60112TIP3 H291944 8.681 6.280 12.141 -0.6046 0.2486 -0.8087 +60113TIP3 OH291945 10.313 6.994 21.280 -0.3121 0.3262 -0.0773 +60113TIP3 H191946 10.322 6.926 21.347 -1.1911 -1.3663 -1.5762 +60113TIP3 H291947 10.292 7.074 21.329 -1.5897 -0.9782 1.6396 +60114TIP3 OH291948 2.924 3.128 15.257 -0.6458 0.1352 -0.0695 +60114TIP3 H191949 2.839 3.138 15.212 -1.2540 0.5037 1.1284 +60114TIP3 H291950 2.950 3.218 15.279 -1.2295 -0.1219 1.8541 +60115TIP3 OH291951 5.850 8.886 2.691 -0.2069 0.6498 0.3415 +60115TIP3 H191952 5.899 8.909 2.770 0.8865 0.1820 -0.1794 +60115TIP3 H291953 5.888 8.802 2.664 -0.3562 0.9617 -0.8542 +60116TIP3 OH291954 1.252 6.744 8.925 -1.0109 0.7511 0.3814 +60116TIP3 H191955 1.251 6.750 9.021 0.5109 -0.8384 0.5563 +60116TIP3 H291956 1.332 6.789 8.899 -0.8626 0.2578 -0.0431 +60117TIP3 OH291957 2.000 9.571 22.890 -0.1174 -0.2378 -0.2557 +60117TIP3 H191958 2.047 9.554 22.972 -0.2437 0.2029 -0.0854 +60117TIP3 H291959 1.967 9.660 22.900 -3.4611 -1.4329 0.8923 +60118TIP3 OH291960 9.112 11.209 8.331 0.0004 0.7599 0.1109 +60118TIP3 H191961 9.127 11.304 8.334 2.5836 0.4157 1.2688 +60118TIP3 H291962 9.109 11.188 8.237 2.1599 1.7154 -0.2507 +60119TIP3 OH291963 8.807 11.280 13.027 -0.2833 0.5479 0.2939 +60119TIP3 H191964 8.865 11.309 12.956 0.2321 -1.1364 -0.0278 +60119TIP3 H291965 8.856 11.301 13.107 0.5377 -0.3064 0.0411 +60120TIP3 OH291966 4.423 5.291 11.733 0.3258 -0.1711 -0.1752 +60120TIP3 H191967 4.398 5.379 11.763 -0.5366 0.0172 -1.3899 +60120TIP3 H291968 4.468 5.306 11.650 1.3854 -0.7881 0.2769 +60121TIP3 OH291969 2.563 10.282 12.962 -0.0713 0.0978 -0.4469 +60121TIP3 H191970 2.644 10.283 12.910 -0.0365 0.0099 -0.3957 +60121TIP3 H291971 2.593 10.263 13.051 -0.2310 -0.8178 -0.5786 +60122TIP3 OH291972 0.910 1.746 14.634 0.5767 0.1613 0.1371 +60122TIP3 H191973 0.962 1.704 14.566 -0.3886 0.2391 -0.6676 +60122TIP3 H291974 0.820 1.717 14.618 0.1022 1.3804 0.4491 +60123TIP3 OH291975 1.650 11.447 13.066 -0.0860 0.2755 0.1916 +60123TIP3 H191976 1.677 11.534 13.037 -2.0913 0.1863 -2.2746 +60123TIP3 H291977 1.680 11.388 12.997 -4.5614 -0.0217 -1.8745 +60124TIP3 OH291978 0.138 8.336 12.997 -0.3513 -0.7797 -0.3129 +60124TIP3 H191979 0.135 8.424 12.960 0.5411 0.0424 1.4553 +60124TIP3 H291980 0.229 8.325 13.025 -0.7921 -1.6875 0.8314 +60125TIP3 OH291981 3.041 4.379 13.756 -0.7551 -0.3093 0.5643 +60125TIP3 H191982 3.062 4.459 13.803 -1.9209 0.3960 -0.0570 +60125TIP3 H291983 3.058 4.400 13.664 0.9007 -1.4623 0.5638 +60126TIP3 OH291984 0.475 8.424 12.310 0.9035 -0.1070 -0.6404 +60126TIP3 H191985 0.519 8.496 12.357 -0.3768 0.4436 -0.2411 +60126TIP3 H291986 0.437 8.466 12.233 2.5959 -0.9244 -1.9894 +60127TIP3 OH291987 9.265 11.254 14.957 0.2795 -0.1962 -0.4753 +60127TIP3 H191988 9.324 11.316 15.000 -2.0853 0.7023 1.7681 +60127TIP3 H291989 9.272 11.174 15.008 2.0739 -1.3499 -2.3619 +60128TIP3 OH291990 0.073 6.689 10.167 0.6311 0.3085 -0.1555 +60128TIP3 H191991 0.104 6.710 10.255 2.7467 -0.4760 -0.6421 +60128TIP3 H291992 0.094 6.767 10.115 -0.0162 0.5214 -0.0991 +60129TIP3 OH291993 1.593 11.435 11.597 -0.5359 -0.0565 0.0556 +60129TIP3 H191994 1.636 11.479 11.670 0.5173 2.1925 -1.7830 +60129TIP3 H291995 1.592 11.343 11.622 0.1123 0.5616 2.7024 +60130TIP3 OH291996 6.877 2.268 8.536 -0.8016 -0.2272 -0.0297 +60130TIP3 H191997 6.845 2.358 8.542 0.4189 0.1869 0.5060 +60130TIP3 H291998 6.806 2.221 8.492 -0.5074 1.4843 -2.5616 +60131TIP3 OH291999 7.891 11.178 22.735 -0.0036 0.3183 0.0999 +60131TIP3 H192000 7.842 11.213 22.660 -2.8825 2.0657 2.5563 +60131TIP3 H292001 7.971 11.230 22.738 -1.0058 1.9747 -0.3908 +60132TIP3 OH292002 7.898 10.824 0.099 -0.0066 -0.1482 -0.1831 +60132TIP3 H192003 7.839 10.803 0.026 -1.8220 -0.4443 1.3088 +60132TIP3 H292004 7.906 10.743 0.148 -0.3445 0.5162 0.9979 +60133TIP3 OH292005 9.519 11.630 15.887 -0.3820 0.2714 -0.3588 +60133TIP3 H192006 9.531 11.609 15.794 1.5478 0.9063 -0.2857 +60133TIP3 H292007 9.591 11.585 15.931 -1.0510 0.3040 0.8013 +60134TIP3 OH292008 9.714 9.473 11.602 -0.4345 -0.5446 0.0507 +60134TIP3 H192009 9.658 9.462 11.679 0.4573 1.1662 0.9964 +60134TIP3 H292010 9.756 9.558 11.614 2.4075 -1.7447 -0.5834 +60135TIP3 OH292011 1.785 11.520 10.335 -0.0835 -0.1373 0.1520 +60135TIP3 H192012 1.769 11.516 10.429 -0.0874 -0.4865 0.1390 +60135TIP3 H292013 1.729 11.451 10.299 -0.0499 -0.0337 -0.1015 +60136TIP3 OH292014 8.651 5.361 12.380 -0.0271 0.3578 0.0807 +60136TIP3 H192015 8.635 5.438 12.435 -0.4069 -0.5390 1.2945 +60136TIP3 H292016 8.647 5.288 12.442 -3.5107 -1.0308 -1.5422 +60137TIP3 OH292017 11.175 4.479 14.154 0.6032 0.1023 0.4013 +60137TIP3 H192018 11.092 4.524 14.168 -0.0375 -0.4995 -1.1206 +60137TIP3 H292019 11.171 4.404 14.213 1.0386 1.2261 1.8928 +60138TIP3 OH292020 8.462 1.773 9.927 0.0216 0.5086 -0.1933 +60138TIP3 H192021 8.402 1.848 9.924 -0.7848 -0.1343 -0.7947 +60138TIP3 H292022 8.462 1.745 10.018 -0.0310 0.9573 -0.0549 +60139TIP3 OH292023 6.384 11.583 14.229 0.4683 -0.2041 -0.3896 +60139TIP3 H192024 6.476 11.559 14.218 -0.1901 -2.7725 -0.9775 +60139TIP3 H292025 6.369 11.652 14.164 1.5066 -1.2013 -1.7373 +60140TIP3 OH292026 8.550 1.572 9.256 -0.1395 0.0736 -0.2878 +60140TIP3 H192027 8.478 1.565 9.319 0.3107 0.0662 0.2359 +60140TIP3 H292028 8.629 1.567 9.309 0.2910 2.8120 -0.4851 +60141TIP3 OH292029 2.475 4.857 8.187 0.4930 -0.1607 0.3816 +60141TIP3 H192030 2.552 4.841 8.242 0.4206 -0.2742 0.4510 +60141TIP3 H292031 2.447 4.770 8.159 -0.0532 -0.1848 0.9718 +60142TIP3 OH292032 3.726 7.626 22.572 -0.3322 -0.1164 0.0291 +60142TIP3 H192033 3.787 7.556 22.595 0.4091 0.5201 0.0429 +60142TIP3 H292034 3.653 7.617 22.634 0.0113 -0.5440 0.3718 +60143TIP3 OH292035 0.752 11.453 19.601 -0.1897 0.3454 0.0812 +60143TIP3 H192036 0.708 11.419 19.523 -0.5073 -1.1345 0.8651 +60143TIP3 H292037 0.844 11.461 19.575 -0.2799 -0.1906 -0.4343 +60144TIP3 OH292038 5.942 5.815 14.461 -0.4960 -0.0675 -0.5039 +60144TIP3 H192039 5.976 5.835 14.373 0.9891 1.7775 0.4308 +60144TIP3 H292040 5.877 5.883 14.477 -1.7782 -1.1993 -0.6425 +60145TIP3 OH292041 1.448 11.369 11.883 0.5994 -0.2471 0.1002 +60145TIP3 H192042 1.428 11.391 11.974 -0.2093 0.2498 -0.1901 +60145TIP3 H292043 1.539 11.340 11.885 1.2648 1.7173 0.7643 +60146TIP3 OH292044 7.248 2.443 7.818 -0.0550 -0.2213 0.3788 +60146TIP3 H192045 7.304 2.510 7.856 -0.7605 -0.5363 2.0383 +60146TIP3 H292046 7.308 2.372 7.795 0.2472 -0.5723 2.1643 +60147TIP3 OH292047 2.964 5.344 12.990 -0.5009 0.2950 -0.0318 +60147TIP3 H192048 2.963 5.314 12.899 1.0753 0.3338 -0.0790 +60147TIP3 H292049 2.876 5.380 13.004 -0.4953 1.0924 -1.8148 +60148TIP3 OH292050 1.026 1.565 22.176 -0.1577 0.2256 0.2819 +60148TIP3 H192051 1.043 1.530 22.264 0.9700 0.3091 0.1163 +60148TIP3 H292052 0.976 1.645 22.191 -0.5781 -0.1315 0.8073 +60149TIP3 OH292053 10.197 1.091 12.822 0.7827 0.3564 0.1764 +60149TIP3 H192054 10.125 1.030 12.805 -0.2874 1.4184 0.7018 +60149TIP3 H292055 10.266 1.066 12.761 0.3518 -1.3209 0.3467 +60150TIP3 OH292056 11.557 3.785 9.338 -0.5184 0.1069 0.1100 +60150TIP3 H192057 11.584 3.696 9.317 0.1484 -0.1348 1.8804 +60150TIP3 H292058 11.611 3.810 9.413 -1.2175 1.7384 0.1134 +60151TIP3 OH292059 2.760 2.227 11.357 0.2096 0.1750 -0.0451 +60151TIP3 H192060 2.843 2.219 11.311 0.6173 0.1614 0.6768 +60151TIP3 H292061 2.783 2.220 11.450 -0.7178 -0.9602 0.1365 +60152TIP3 OH292062 5.866 0.735 13.363 -0.2456 -0.4054 -0.1778 +60152TIP3 H192063 5.850 0.812 13.308 -1.1037 -2.0016 -2.2948 +60152TIP3 H292064 5.961 0.723 13.359 -0.2138 -0.0452 -0.6313 +60153TIP3 OH292065 10.277 3.180 8.846 0.3870 -0.2750 -0.4770 +60153TIP3 H192066 10.192 3.217 8.823 1.1895 1.1664 -1.2794 +60153TIP3 H292067 10.271 3.088 8.821 -1.6453 -0.7754 1.4946 +60154TIP3 OH292068 0.757 11.558 10.153 0.3129 0.2392 -0.0626 +60154TIP3 H192069 0.821 11.630 10.152 0.7275 -0.1156 0.4691 +60154TIP3 H292070 0.778 11.508 10.232 -0.5529 0.0482 0.0532 +60155TIP3 OH292071 7.718 7.963 15.736 -0.1721 -0.2326 -0.8030 +60155TIP3 H192072 7.684 7.875 15.719 -0.0415 -0.4864 0.1871 +60155TIP3 H292073 7.763 7.956 15.820 1.6590 0.2854 -1.6848 +60156TIP3 OH292074 1.790 0.812 8.526 1.0987 -0.1954 0.3401 +60156TIP3 H192075 1.820 0.775 8.443 0.3547 1.0827 -0.5295 +60156TIP3 H292076 1.752 0.738 8.572 2.9665 -1.2710 0.2763 +60157TIP3 OH292077 7.202 9.299 12.998 -0.2734 -0.3830 -0.3781 +60157TIP3 H192078 7.277 9.294 12.939 0.9666 0.9631 0.9958 +60157TIP3 H292079 7.227 9.246 13.073 0.3138 1.7997 1.0603 +60158TIP3 OH292080 7.107 0.631 23.188 0.6985 0.4229 -0.0933 +60158TIP3 H192081 7.072 0.639 23.276 -0.0020 1.6160 -0.4474 +60158TIP3 H292082 7.033 0.652 23.131 1.1640 -0.2380 -0.9593 +60159TIP3 OH292083 9.805 4.147 15.317 -0.0410 0.2941 -0.4507 +60159TIP3 H192084 9.752 4.070 15.296 0.4077 0.2639 -1.5093 +60159TIP3 H292085 9.740 4.213 15.343 -0.4345 -0.3943 0.3855 +60160TIP3 OH292086 7.726 4.818 15.208 -0.0537 -0.1095 -0.5872 +60160TIP3 H192087 7.718 4.728 15.239 -0.4060 0.3972 0.8677 +60160TIP3 H292088 7.818 4.840 15.222 -0.2766 0.2168 0.4232 +60161TIP3 OH292089 10.140 0.162 11.969 -0.4278 0.9194 -0.2957 +60161TIP3 H192090 10.103 0.155 12.057 -0.1394 0.7165 -0.1876 +60161TIP3 H292091 10.226 0.120 11.976 -0.0017 1.7434 -0.4394 +60162TIP3 OH292092 5.325 8.319 6.323 -0.2691 -0.2901 0.0364 +60162TIP3 H192093 5.328 8.294 6.415 -2.1017 1.2655 0.5795 +60162TIP3 H292094 5.392 8.388 6.315 -0.4833 -0.0456 0.3338 +60163TIP3 OH292095 2.717 3.333 13.618 0.5170 -0.0013 -0.0989 +60163TIP3 H192096 2.670 3.398 13.566 0.5818 1.0866 1.1407 +60163TIP3 H292097 2.795 3.379 13.648 0.1408 -0.3567 1.5184 +60164TIP3 OH292098 6.750 3.121 15.981 -0.0823 -0.2947 -0.1178 +60164TIP3 H192099 6.799 3.179 15.922 0.0619 -0.2937 0.0047 +60164TIP3 H292100 6.817 3.076 16.031 -0.2178 0.0317 0.3630 +60165TIP3 OH292101 9.069 1.992 10.672 0.2550 0.1143 -0.3668 +60165TIP3 H192102 9.142 1.994 10.734 -0.0172 -0.6724 -0.0082 +60165TIP3 H292103 9.053 2.084 10.653 0.4870 0.3696 0.5697 +60166TIP3 OH292104 8.539 0.852 12.659 -0.4454 0.0358 0.0334 +60166TIP3 H192105 8.582 0.932 12.689 0.4447 -0.4272 0.0298 +60166TIP3 H292106 8.479 0.882 12.591 -1.2362 0.8797 1.0758 +60167TIP3 OH292107 5.547 0.324 15.378 -0.3834 -0.5885 -0.1338 +60167TIP3 H192108 5.565 0.382 15.451 0.4310 1.2238 -1.6942 +60167TIP3 H292109 5.614 0.256 15.384 -0.8488 -0.9657 1.2438 +60168TIP3 OH292110 8.232 5.958 15.225 -0.3647 0.0822 0.0130 +60168TIP3 H192111 8.279 5.955 15.309 -2.2411 -0.5454 1.1014 +60168TIP3 H292112 8.219 6.052 15.209 1.8248 0.3270 -0.7151 +60169TIP3 OH292113 6.115 6.107 8.690 -0.0082 0.1300 0.1056 +60169TIP3 H192114 6.115 6.107 8.786 -0.8435 0.4024 0.1145 +60169TIP3 H292115 6.179 6.040 8.666 0.9848 0.7831 0.8429 +60170TIP3 OH292116 4.428 2.583 13.878 0.0032 -0.2505 -0.7484 +60170TIP3 H192117 4.405 2.507 13.931 1.4580 -0.3499 -0.2171 +60170TIP3 H292118 4.356 2.644 13.891 -1.1195 -1.4645 -1.0637 +60171TIP3 OH292119 1.843 11.493 14.295 0.0566 -0.2547 0.2721 +60171TIP3 H192120 1.875 11.583 14.306 1.3628 -0.7247 0.4225 +60171TIP3 H292121 1.757 11.504 14.253 0.4891 1.0427 -0.3381 +60172TIP3 OH292122 7.380 0.718 11.423 -0.1362 0.2242 -0.3387 +60172TIP3 H192123 7.452 0.675 11.468 0.0101 1.8015 1.0284 +60172TIP3 H292124 7.303 0.666 11.445 0.2836 -0.3202 -0.1508 +60173TIP3 OH292125 8.142 3.892 13.612 -0.3881 0.4605 0.8359 +60173TIP3 H192126 8.155 3.842 13.693 0.1107 1.0511 1.1285 +60173TIP3 H292127 8.061 3.941 13.627 -1.1757 -0.6673 0.3324 +60174TIP3 OH292128 10.157 10.662 16.151 0.5515 -0.3982 -0.0476 +60174TIP3 H192129 10.062 10.650 16.148 0.4194 0.2905 0.8786 +60174TIP3 H292130 10.192 10.574 16.164 -0.1584 -0.3705 2.7039 +60175TIP3 OH292131 2.781 11.465 13.693 0.0433 -0.4233 0.1939 +60175TIP3 H192132 2.708 11.469 13.753 -1.1212 2.3626 -1.2163 +60175TIP3 H292133 2.742 11.447 13.608 1.2104 -0.6679 -0.3208 +60176TIP3 OH292134 9.188 7.365 11.263 0.3601 0.3195 -0.0322 +60176TIP3 H192135 9.182 7.421 11.185 0.2358 -1.2048 -1.1544 +60176TIP3 H292136 9.098 7.349 11.289 0.2817 -1.2046 -1.1167 +60177TIP3 OH292137 1.726 0.744 16.037 0.0724 -0.7355 0.8099 +60177TIP3 H192138 1.668 0.791 15.977 -0.1094 -1.4386 0.4230 +60177TIP3 H292139 1.768 0.813 16.089 0.8802 -0.0422 -0.6967 +60178TIP3 OH292140 4.935 8.224 11.307 -0.0262 0.2739 0.1806 +60178TIP3 H192141 4.855 8.276 11.302 -0.1755 0.0088 -0.1952 +60178TIP3 H292142 4.942 8.201 11.400 -0.4045 0.2676 0.2101 +60179TIP3 OH292143 8.085 6.419 3.200 -0.4208 0.2978 0.5078 +60179TIP3 H192144 8.179 6.430 3.189 0.0859 -1.6553 2.3620 +60179TIP3 H292145 8.064 6.338 3.153 -1.1380 0.5534 0.3654 +60180TIP3 OH292146 6.944 10.411 11.004 -1.0562 -0.0591 0.7717 +60180TIP3 H192147 6.869 10.438 10.951 -0.7775 -0.3940 0.1970 +60180TIP3 H292148 6.908 10.395 11.091 -1.4356 0.9751 0.8129 +60181TIP3 OH292149 6.334 10.889 8.338 -0.0546 -0.4810 0.4079 +60181TIP3 H192150 6.248 10.891 8.297 -0.5332 -2.1785 1.2657 +60181TIP3 H292151 6.395 10.877 8.265 -0.6945 -1.0067 -0.0526 +60182TIP3 OH292152 10.263 6.752 14.433 -0.1835 0.1842 0.4629 +60182TIP3 H192153 10.346 6.787 14.402 0.1555 -0.2423 0.8950 +60182TIP3 H292154 10.270 6.753 14.528 -1.1227 1.2499 0.5543 +60183TIP3 OH292155 6.579 6.747 10.415 0.0939 0.2790 0.5447 +60183TIP3 H192156 6.632 6.687 10.362 -0.6207 -1.2946 1.5329 +60183TIP3 H292157 6.541 6.691 10.483 -1.4547 1.6818 0.8840 +60184TIP3 OH292158 6.652 0.229 21.135 0.3128 0.1171 -0.0523 +60184TIP3 H192159 6.656 0.226 21.039 0.6754 -1.5805 -0.0157 +60184TIP3 H292160 6.620 0.143 21.160 0.1310 0.5734 1.3620 +60185TIP3 OH292161 6.542 10.048 14.772 0.1450 -0.6880 0.0910 +60185TIP3 H192162 6.558 10.134 14.810 -1.2178 -0.5060 0.3016 +60185TIP3 H292163 6.534 10.064 14.678 -0.2466 -0.5621 0.1458 +60186TIP3 OH292164 10.861 10.810 20.486 0.1532 0.2804 0.2872 +60186TIP3 H192165 10.948 10.773 20.502 0.5526 1.0858 0.0580 +60186TIP3 H292166 10.878 10.902 20.465 -0.6683 0.1949 -0.8078 +60187TIP3 OH292167 8.900 0.997 11.488 0.5417 0.3259 -0.0390 +60187TIP3 H192168 8.976 0.997 11.430 -0.3668 0.4876 -1.2885 +60187TIP3 H292169 8.831 0.956 11.436 0.0874 -0.9453 1.5176 +60188TIP3 OH292170 1.343 1.365 14.309 0.1459 0.0911 0.1477 +60188TIP3 H192171 1.382 1.448 14.336 -0.9556 0.5508 0.4096 +60188TIP3 H292172 1.369 1.355 14.218 -0.4870 1.2284 -0.1858 +60189TIP3 OH292173 4.171 11.211 8.335 0.0760 0.1384 0.1373 +60189TIP3 H192174 4.187 11.147 8.404 -0.2842 0.4596 0.5212 +60189TIP3 H292175 4.219 11.177 8.259 0.8127 -0.0025 0.6607 +60190TIP3 OH292176 5.797 9.432 18.591 0.4179 -0.0935 0.0489 +60190TIP3 H192177 5.711 9.460 18.560 -0.1987 -1.0918 0.7928 +60190TIP3 H292178 5.835 9.510 18.632 -0.1267 0.3531 -0.2863 +60191TIP3 OH292179 0.830 4.885 8.345 0.7145 0.1035 0.6192 +60191TIP3 H192180 0.869 4.827 8.410 0.5529 0.1350 0.7443 +60191TIP3 H292181 0.773 4.828 8.293 0.5701 0.1449 0.7307 +60192TIP3 OH292182 0.539 8.929 10.978 -0.5274 0.0345 -0.3160 +60192TIP3 H192183 0.550 8.977 11.060 0.1994 0.6021 -0.7319 +60192TIP3 H292184 0.482 8.984 10.925 1.0423 0.9339 -1.1471 +60193TIP3 OH292185 0.948 10.313 12.339 0.1978 -0.2470 -0.1588 +60193TIP3 H192186 0.889 10.239 12.323 1.8262 -1.1034 -3.0882 +60193TIP3 H292187 0.901 10.370 12.399 -1.9615 -2.6948 0.6368 +60194TIP3 OH292188 3.768 8.923 12.575 -0.0542 -0.0709 0.1623 +60194TIP3 H192189 3.709 8.875 12.516 -1.7064 1.3903 0.5261 +60194TIP3 H292190 3.785 9.005 12.530 1.5500 -0.3593 0.1943 +60195TIP3 OH292191 3.788 0.170 9.353 0.0190 0.7209 -0.1278 +60195TIP3 H192192 3.812 0.112 9.282 -0.3936 0.9609 -0.4685 +60195TIP3 H292193 3.708 0.213 9.323 1.0479 2.4847 -0.4666 +60196TIP3 OH292194 1.920 2.957 11.181 -0.5231 -0.1730 0.4167 +60196TIP3 H192195 1.833 2.917 11.186 -0.1553 -1.0754 -0.0651 +60196TIP3 H292196 1.967 2.923 11.257 -0.2614 -0.5352 0.0974 +60197TIP3 OH292197 3.959 10.471 15.436 -0.4471 -0.2531 -0.0135 +60197TIP3 H192198 3.941 10.466 15.530 1.5186 1.8058 0.5684 +60197TIP3 H292199 3.889 10.526 15.400 -1.1168 -0.9225 0.2304 +60198TIP3 OH292200 2.544 4.760 10.731 -0.2649 0.3470 0.3670 +60198TIP3 H192201 2.520 4.833 10.788 0.9658 2.2198 -1.3808 +60198TIP3 H292202 2.614 4.715 10.778 -0.1492 1.0657 0.8924 +60199TIP3 OH292203 5.107 5.283 12.663 -0.1987 0.3894 -0.2524 +60199TIP3 H192204 5.036 5.336 12.698 -1.4469 -1.7843 0.7260 +60199TIP3 H292205 5.167 5.271 12.737 -0.3613 -0.2450 -0.2211 +60200TIP3 OH292206 5.684 10.440 15.422 -0.5373 0.1614 0.6402 +60200TIP3 H192207 5.731 10.459 15.502 0.9365 -0.0040 -0.1496 +60200TIP3 H292208 5.591 10.446 15.446 -0.1490 -0.6300 2.5135 +60201TIP3 OH292209 3.512 8.262 14.388 0.5783 0.2086 -0.1516 +60201TIP3 H192210 3.578 8.262 14.457 0.1251 -0.4358 0.2844 +60201TIP3 H292211 3.494 8.169 14.372 0.0163 0.3750 -0.5021 +60202TIP3 OH292212 3.266 11.448 15.491 0.2572 0.4476 -0.0796 +60202TIP3 H192213 3.341 11.410 15.445 -0.3444 -0.0971 -0.6337 +60202TIP3 H292214 3.254 11.392 15.567 -0.9096 -0.8116 -1.1323 +60203TIP3 OH292215 2.294 9.866 10.866 0.4412 0.0255 -0.7805 +60203TIP3 H192216 2.238 9.828 10.798 1.3669 1.2368 -2.2595 +60203TIP3 H292217 2.380 9.829 10.849 0.8125 0.8265 -0.6726 +60204TIP3 OH292218 3.518 3.063 14.027 0.1631 -0.2518 -0.2352 +60204TIP3 H192219 3.472 3.108 13.956 -0.9954 -2.0471 -0.6811 +60204TIP3 H292220 3.562 2.989 13.984 -0.1685 -1.0976 0.8178 +60205TIP3 OH292221 3.041 9.264 8.607 0.7781 0.0176 0.5541 +60205TIP3 H192222 3.012 9.297 8.522 0.9229 -0.7794 0.1905 +60205TIP3 H292223 3.083 9.340 8.649 0.6860 0.4207 -0.0671 +60206TIP3 OH292224 2.133 3.147 7.865 0.0112 0.4260 0.1543 +60206TIP3 H192225 2.097 3.205 7.932 -1.0235 0.2955 -0.2807 +60206TIP3 H292226 2.153 3.204 7.791 0.1909 0.4115 0.1894 +60207TIP3 OH292227 9.951 7.868 9.615 0.0287 0.0953 -0.2785 +60207TIP3 H192228 9.867 7.898 9.648 0.4973 0.0058 1.0728 +60207TIP3 H292229 9.952 7.895 9.523 -1.7640 -0.5649 -0.5244 +60208TIP3 OH292230 11.407 5.204 8.037 0.0035 0.3520 -0.7793 +60208TIP3 H192231 11.420 5.268 7.967 0.6404 3.0624 1.6596 +60208TIP3 H292232 11.319 5.223 8.071 -0.8788 -1.8553 -1.5971 +60209TIP3 OH292233 11.685 11.301 8.660 0.1745 0.4975 0.4227 +60209TIP3 H192234 11.611 11.282 8.602 -0.6868 1.5800 1.1172 +60209TIP3 H292235 11.731 11.218 8.668 -1.0026 -0.2257 0.0071 +60210TIP3 OH292236 8.421 3.992 10.696 -0.3553 0.5250 -0.1061 +60210TIP3 H192237 8.511 3.977 10.668 -0.2149 0.3303 0.4443 +60210TIP3 H292238 8.429 4.029 10.784 -0.7895 1.2059 -0.3412 +60211TIP3 OH292239 8.452 2.080 11.674 -0.5116 0.0437 0.1568 +60211TIP3 H192240 8.409 2.058 11.756 -0.2033 0.9870 0.5875 +60211TIP3 H292241 8.543 2.096 11.698 0.1990 -2.1916 -0.7820 +60212TIP3 OH292242 10.919 10.246 15.968 0.0715 -0.6901 0.6762 +60212TIP3 H192243 10.849 10.308 15.987 1.2820 1.1350 -0.4534 +60212TIP3 H292244 10.874 10.162 15.957 -1.7264 0.1008 1.5132 +60213TIP3 OH292245 6.288 7.484 11.538 0.3657 0.5708 -0.3613 +60213TIP3 H192246 6.361 7.475 11.476 0.0331 -3.2505 -0.4477 +60213TIP3 H292247 6.330 7.505 11.621 1.2404 1.5153 -1.0153 +60214TIP3 OH292248 7.266 9.056 9.953 0.4013 0.1234 -0.1887 +60214TIP3 H192249 7.245 9.140 9.913 1.5267 -0.3891 -1.9575 +60214TIP3 H292250 7.316 9.078 10.032 0.4520 1.1062 -0.4877 +60215TIP3 OH292251 11.562 10.250 12.382 -0.1108 0.5655 -0.1282 +60215TIP3 H192252 11.599 10.175 12.335 -1.7137 0.0764 -0.6726 +60215TIP3 H292253 11.470 10.226 12.397 0.0119 1.2250 2.1923 +60216TIP3 OH292254 11.215 8.145 10.738 -0.5826 0.4302 0.3577 +60216TIP3 H192255 11.180 8.175 10.654 -0.9661 0.9375 0.6956 +60216TIP3 H292256 11.139 8.136 10.794 -0.2696 0.6036 0.8156 +60217TIP3 OH292257 9.431 3.757 15.460 -0.1996 -0.2965 -0.4188 +60217TIP3 H192258 9.433 3.851 15.479 0.3327 -0.2876 -0.5167 +60217TIP3 H292259 9.383 3.751 15.377 -1.5659 -0.2440 0.3400 +60218TIP3 OH292260 2.099 8.762 15.016 1.0902 0.0016 0.0766 +60218TIP3 H192261 2.040 8.704 15.065 0.9982 0.3787 0.4294 +60218TIP3 H292262 2.081 8.849 15.052 1.2913 0.2344 -0.3779 +60219TIP3 OH292263 10.060 11.133 15.697 0.3525 0.3003 -0.0910 +60219TIP3 H192264 9.978 11.164 15.658 0.6628 2.2878 0.7191 +60219TIP3 H292265 10.041 11.043 15.723 -1.4388 0.5728 -0.2924 +60220TIP3 OH292266 7.281 10.938 9.168 -0.5147 -0.2197 0.4620 +60220TIP3 H192267 7.210 10.882 9.137 -0.3344 -0.3499 0.2766 +60220TIP3 H292268 7.280 10.929 9.263 -1.7339 0.9822 0.5947 +60221TIP3 OH292269 5.216 7.597 13.356 0.2378 0.5787 0.3279 +60221TIP3 H192270 5.289 7.656 13.375 1.3591 -0.3376 -0.9274 +60221TIP3 H292271 5.181 7.629 13.273 -1.1187 1.2927 1.1535 +60222TIP3 OH292272 5.889 5.229 11.168 -0.0279 -0.1288 -0.0490 +60222TIP3 H192273 5.980 5.250 11.148 -0.1899 0.4347 -0.2222 +60222TIP3 H292274 5.843 5.314 11.164 -0.7246 -0.5283 -0.8464 +60223TIP3 OH292275 5.067 5.851 2.813 -0.1340 -0.1265 -0.0833 +60223TIP3 H192276 5.086 5.921 2.876 -0.8599 1.3794 -1.4506 +60223TIP3 H292277 5.002 5.889 2.754 -1.0316 -2.2119 -0.5143 +60224TIP3 OH292278 8.010 3.005 8.417 0.1260 0.8338 0.0606 +60224TIP3 H192279 8.090 2.955 8.404 -0.6486 -0.4516 0.0061 +60224TIP3 H292280 7.942 2.954 8.372 -0.8064 1.6401 0.5055 +60225TIP3 OH292281 2.916 6.883 10.818 -0.0852 0.8699 -0.2732 +60225TIP3 H192282 2.968 6.928 10.751 -0.5696 3.1171 0.7771 +60225TIP3 H292283 2.952 6.915 10.901 1.4961 -2.9275 0.7441 +60226TIP3 OH292284 7.921 1.613 9.774 0.0627 0.0749 0.0122 +60226TIP3 H192285 7.932 1.577 9.862 1.5622 -0.4640 -0.3591 +60226TIP3 H292286 7.880 1.699 9.788 -0.0091 -0.1386 1.2013 +60227TIP3 OH292287 10.467 9.827 12.041 -0.4892 -0.0103 0.2087 +60227TIP3 H192288 10.554 9.823 12.002 0.0825 1.8125 1.1895 +60227TIP3 H292289 10.409 9.847 11.967 -0.1843 -1.7545 -0.5350 +60228TIP3 OH292290 1.669 9.843 13.199 -0.0782 -0.4894 0.1714 +60228TIP3 H192291 1.635 9.783 13.133 2.2209 -0.8938 -0.7548 +60228TIP3 H292292 1.754 9.806 13.223 -0.2798 0.3617 2.4270 +60229TIP3 OH292293 4.722 4.916 13.632 0.0599 -0.2075 0.1288 +60229TIP3 H192294 4.654 4.853 13.608 -0.2688 0.3599 -0.5001 +60229TIP3 H292295 4.795 4.896 13.574 -0.2039 0.2512 -0.3738 +60230TIP3 OH292296 3.346 7.760 11.664 -0.1807 0.0428 -0.6990 +60230TIP3 H192297 3.255 7.772 11.639 -0.0790 -1.4652 -1.9532 +60230TIP3 H292298 3.355 7.666 11.679 0.9505 0.2890 0.3627 +60231TIP3 OH292299 6.494 6.028 8.594 -0.1356 -0.7563 -0.1597 +60231TIP3 H192300 6.522 5.982 8.673 1.5440 0.4412 0.0059 +60231TIP3 H292301 6.530 5.976 8.522 0.5469 -0.4795 -0.0267 +60232TIP3 OH292302 2.126 9.720 20.251 -0.4474 0.0066 0.4961 +60232TIP3 H192303 2.112 9.680 20.337 1.1213 -1.8790 -0.0384 +60232TIP3 H292304 2.151 9.810 20.269 1.5831 -0.8195 2.1696 +60233TIP3 OH292305 5.454 2.431 11.115 -1.0246 -0.1993 -0.2093 +60233TIP3 H192306 5.457 2.498 11.047 0.8934 -0.4195 -0.3887 +60233TIP3 H292307 5.536 2.383 11.106 -1.3342 -1.1195 1.3864 +60234TIP3 OH292308 1.089 9.731 9.445 -0.2181 -0.3785 0.1769 +60234TIP3 H192309 1.019 9.669 9.464 -0.8721 -0.4231 -2.0784 +60234TIP3 H292310 1.132 9.695 9.367 1.1280 0.6163 0.4263 +60235TIP3 OH292311 7.921 2.819 10.324 0.1740 0.8827 0.5684 +60235TIP3 H192312 7.893 2.728 10.322 -0.1481 0.9726 1.0740 +60235TIP3 H292313 8.014 2.815 10.348 -0.1010 0.7429 1.6500 +60236TIP3 OH292314 9.462 1.195 0.881 -0.7902 -0.5056 -0.4074 +60236TIP3 H192315 9.503 1.147 0.954 0.7432 -0.2488 -1.0625 +60236TIP3 H292316 9.530 1.255 0.851 -2.0343 0.7171 -0.8627 +60237TIP3 OH292317 9.829 9.619 10.259 -0.4024 0.0439 0.5440 +60237TIP3 H192318 9.837 9.550 10.193 -2.6820 -0.5204 0.7659 +60237TIP3 H292319 9.787 9.692 10.214 1.1828 1.0006 0.5441 +60238TIP3 OH292320 8.735 3.913 4.714 -0.2538 -0.7374 0.0571 +60238TIP3 H192321 8.640 3.908 4.714 -0.4335 1.2729 1.3101 +60238TIP3 H292322 8.764 3.829 4.749 -1.8196 0.1266 3.9154 +60239TIP3 OH292323 4.133 4.361 13.256 0.9983 -0.0384 -0.3328 +60239TIP3 H192324 4.074 4.310 13.201 0.8085 -0.7125 0.4680 +60239TIP3 H292325 4.199 4.298 13.285 1.1641 0.3276 0.0950 +60240TIP3 OH292326 2.532 7.445 15.456 0.2688 -0.3255 -0.0028 +60240TIP3 H192327 2.451 7.397 15.473 -1.3907 2.6722 1.2537 +60240TIP3 H292328 2.572 7.455 15.543 0.4180 0.7663 -0.1853 +60241TIP3 OH292329 4.911 8.217 12.866 -0.3984 0.5760 -0.3470 +60241TIP3 H192330 4.871 8.177 12.943 -0.9924 2.1877 0.2184 +60241TIP3 H292331 4.923 8.309 12.890 0.8901 0.7692 -1.6090 +60242TIP3 OH292332 11.296 2.008 13.072 0.4200 0.0883 0.1032 +60242TIP3 H192333 11.324 1.929 13.025 -1.5349 0.3799 -1.6418 +60242TIP3 H292334 11.346 2.079 13.032 -2.4913 0.6130 -3.0376 +60243TIP3 OH292335 8.167 8.785 11.183 0.2919 -0.0327 -0.0275 +60243TIP3 H192336 8.143 8.878 11.187 -1.0851 -0.3393 -0.5187 +60243TIP3 H292337 8.089 8.740 11.215 0.2268 -1.0990 -1.5905 +60244TIP3 OH292338 8.784 2.532 8.975 0.0271 -0.2251 -0.1720 +60244TIP3 H192339 8.788 2.572 8.889 -2.7052 0.1600 -0.2045 +60244TIP3 H292340 8.868 2.552 9.015 0.6464 1.1790 -2.0563 +60245TIP3 OH292341 7.900 10.334 23.486 -0.9063 -0.4674 0.1662 +60245TIP3 H192342 7.924 10.318 23.577 -0.9845 -0.0290 0.2644 +60245TIP3 H292343 7.941 10.417 23.465 -0.9052 -0.5586 -0.1963 +60246TIP3 OH292344 4.076 2.864 12.953 0.2044 -0.3694 -0.2467 +60246TIP3 H192345 4.045 2.855 12.863 -1.3921 1.0303 0.0915 +60246TIP3 H292346 4.037 2.790 12.999 -0.7137 0.0475 -0.3233 +60247TIP3 OH292347 7.091 5.404 11.697 -0.3236 0.1630 -0.1548 +60247TIP3 H192348 7.058 5.314 11.697 -0.5266 0.2364 -1.0154 +60247TIP3 H292349 7.024 5.454 11.743 -0.9023 0.1201 -0.9389 +60248TIP3 OH292350 8.221 11.071 10.548 -0.1663 -0.4358 0.4346 +60248TIP3 H192351 8.152 11.047 10.610 0.2485 -1.7951 0.3845 +60248TIP3 H292352 8.196 11.030 10.466 -0.3935 0.8594 -0.1774 +60249TIP3 OH292353 7.419 10.225 10.374 0.3465 0.2300 -0.2160 +60249TIP3 H192354 7.504 10.184 10.390 -0.0519 -0.8240 -0.6977 +60249TIP3 H292355 7.385 10.246 10.461 0.9830 0.4172 -0.0119 +60250TIP3 OH292356 5.853 3.329 12.187 0.0103 -0.0352 0.5948 +60250TIP3 H192357 5.795 3.404 12.177 1.7256 1.3537 0.6351 +60250TIP3 H292358 5.907 3.329 12.108 0.5743 -0.7473 0.9625 +60251TIP3 OH292359 5.451 7.304 8.889 -0.0163 0.1116 -0.1300 +60251TIP3 H192360 5.542 7.274 8.891 -0.0654 -0.0368 1.7739 +60251TIP3 H292361 5.454 7.393 8.924 -0.1582 1.6522 -3.6975 +60252TIP3 OH292362 3.723 4.804 19.580 -0.0808 0.4377 -0.2071 +60252TIP3 H192363 3.692 4.714 19.576 -1.3679 0.7598 1.4432 +60252TIP3 H292364 3.645 4.856 19.602 0.9611 1.7295 0.5909 +60253TIP3 OH292365 11.584 3.278 3.497 -0.4193 0.7968 -0.8032 +60253TIP3 H192366 11.598 3.220 3.571 -0.3164 2.0242 0.1765 +60253TIP3 H292367 11.489 3.293 3.496 -0.3832 1.0392 -0.7108 +60254TIP3 OH292368 0.407 3.121 11.638 -0.5924 -0.7597 -0.4935 +60254TIP3 H192369 0.406 3.062 11.714 0.0061 -0.9134 -0.6007 +60254TIP3 H292370 0.496 3.113 11.603 -1.0895 -1.2618 -1.6584 +60255TIP3 OH292371 8.199 1.977 8.707 0.4025 0.2036 0.3822 +60255TIP3 H192372 8.253 1.959 8.630 0.0920 1.0931 -0.0475 +60255TIP3 H292373 8.259 2.015 8.771 0.8312 -1.2445 0.8952 +60256TIP3 OH292374 6.370 3.583 12.100 0.0564 -0.1847 -0.4875 +60256TIP3 H192375 6.333 3.654 12.048 0.1050 -0.0615 -0.3549 +60256TIP3 H292376 6.390 3.623 12.185 -2.1439 -0.8944 0.4367 +60257TIP3 OH292377 0.652 6.319 13.966 0.4205 0.0941 -0.1597 +60257TIP3 H192378 0.725 6.272 13.924 1.0299 -0.3974 1.3541 +60257TIP3 H292379 0.695 6.379 14.027 -0.4397 -0.5275 1.0898 +60258TIP3 OH292380 7.716 9.512 12.349 -0.1063 0.3264 -0.1766 +60258TIP3 H192381 7.684 9.570 12.280 -0.0638 0.1194 -0.3730 +60258TIP3 H292382 7.701 9.560 12.430 -0.0689 0.6127 -0.3388 +60259TIP3 OH292383 1.777 5.038 10.685 0.1443 0.2763 0.4210 +60259TIP3 H192384 1.727 4.957 10.690 -0.5088 0.7465 2.3260 +60259TIP3 H292385 1.717 5.106 10.716 1.0042 1.3504 -0.1660 +60260TIP3 OH292386 10.117 2.988 13.172 0.0249 -0.8663 -0.2785 +60260TIP3 H192387 10.131 2.894 13.157 0.8768 -1.1353 1.8595 +60260TIP3 H292388 10.126 2.999 13.267 0.6977 1.5040 -0.5513 +60261TIP3 OH292389 4.094 7.800 9.967 0.3453 -0.2355 -0.2945 +60261TIP3 H192390 4.055 7.808 10.054 -1.4016 -0.2175 -1.0314 +60261TIP3 H292391 4.080 7.886 9.926 0.5234 -0.4516 -0.8213 +60262TIP3 OH292392 5.849 9.744 20.791 0.0549 -0.1354 -0.5016 +60262TIP3 H192393 5.915 9.712 20.853 -0.1288 -0.4894 -0.4836 +60262TIP3 H292394 5.893 9.813 20.742 0.3352 -0.1430 -0.2623 +60263TIP3 OH292395 7.838 0.731 16.019 -0.0142 0.5197 -0.5982 +60263TIP3 H192396 7.744 0.747 16.016 0.0680 1.8669 1.8363 +60263TIP3 H292397 7.860 0.735 16.112 1.8659 -3.6115 -0.6312 +60264TIP3 OH292398 10.632 10.067 15.295 0.0344 0.9755 0.9153 +60264TIP3 H192399 10.614 9.974 15.307 -0.8283 1.2569 1.9487 +60264TIP3 H292400 10.727 10.073 15.298 0.0802 0.1928 1.4712 +60265TIP3 OH292401 5.249 6.091 15.226 -0.1006 0.2187 -0.0603 +60265TIP3 H192402 5.252 6.001 15.259 -1.5259 1.0143 2.5645 +60265TIP3 H292403 5.157 6.104 15.202 0.0843 1.0230 -0.3483 +60266TIP3 OH292404 11.604 8.080 10.749 -0.1047 0.1171 -0.5384 +60266TIP3 H192405 11.671 8.011 10.740 0.8868 0.8479 0.9203 +60266TIP3 H292406 11.565 8.086 10.661 1.8474 -0.2254 -1.4851 +60267TIP3 OH292407 7.479 6.463 8.665 0.4253 0.1331 0.2850 +60267TIP3 H192408 7.568 6.490 8.645 0.3887 -0.9276 -1.5409 +60267TIP3 H292409 7.489 6.386 8.722 0.6435 0.4091 0.6243 +60268TIP3 OH292410 6.171 6.454 1.361 0.3449 -0.3881 0.6861 +60268TIP3 H192411 6.224 6.374 1.360 0.3995 -0.4192 2.2319 +60268TIP3 H292412 6.113 6.442 1.436 -0.8774 0.2740 -0.1339 +60269TIP3 OH292413 11.138 6.812 10.815 -0.0338 0.1855 -0.1429 +60269TIP3 H192414 11.227 6.786 10.795 -0.0304 -1.1547 1.4294 +60269TIP3 H292415 11.095 6.821 10.730 1.8088 1.8306 -0.9788 +60270TIP3 OH292416 0.432 1.381 9.014 -0.2778 0.1199 -0.0984 +60270TIP3 H192417 0.468 1.470 9.012 -1.5529 0.6476 -1.0552 +60270TIP3 H292418 0.509 1.324 9.011 0.5907 1.1604 1.0760 +60271TIP3 OH292419 6.804 9.609 15.841 -0.0457 -0.3647 -0.4731 +60271TIP3 H192420 6.820 9.598 15.935 -0.3978 3.4058 0.1670 +60271TIP3 H292421 6.726 9.664 15.836 1.2257 1.4288 -2.8606 +60272TIP3 OH292422 7.818 3.001 9.376 0.5849 -0.3222 0.5902 +60272TIP3 H192423 7.872 2.997 9.298 -0.3232 -2.4166 0.0086 +60272TIP3 H292424 7.863 2.946 9.440 -0.3066 -1.2599 0.4351 +60273TIP3 OH292425 4.832 11.069 13.825 -0.0657 -0.0953 0.1377 +60273TIP3 H192426 4.891 11.057 13.750 -2.2446 1.9437 -2.1275 +60273TIP3 H292427 4.876 11.026 13.898 2.5375 -1.6518 -2.1408 +60274TIP3 OH292428 6.272 5.503 14.591 -0.6643 -0.4797 -0.5704 +60274TIP3 H192429 6.306 5.415 14.580 0.8798 0.0640 -0.3362 +60274TIP3 H292430 6.303 5.531 14.677 0.3345 0.9006 -1.3302 +60275TIP3 OH292431 9.534 1.402 13.880 0.4447 -0.1476 -0.5310 +60275TIP3 H192432 9.491 1.487 13.890 -0.8020 -0.5880 -1.7753 +60275TIP3 H292433 9.601 1.400 13.949 -1.3655 0.6765 1.3400 +60276TIP3 OH292434 5.432 8.949 1.704 0.1217 0.1360 0.2573 +60276TIP3 H192435 5.430 9.045 1.710 -1.8186 0.0775 1.3998 +60276TIP3 H292436 5.395 8.930 1.618 0.0030 0.3886 0.2511 +60277TIP3 OH292437 2.636 3.046 10.104 0.0125 0.4565 0.2638 +60277TIP3 H192438 2.720 3.073 10.141 0.2502 -0.9540 0.8250 +60277TIP3 H292439 2.575 3.053 10.178 0.1283 -0.7213 0.4813 +60278TIP3 OH292440 0.493 1.943 12.581 -0.2816 -0.2257 -0.3410 +60278TIP3 H192441 0.411 1.927 12.626 -1.0369 2.5628 -0.5148 +60278TIP3 H292442 0.474 2.017 12.522 1.7260 -1.0761 -2.2122 +60279TIP3 OH292443 7.374 6.417 13.523 -0.3569 0.1031 -0.5578 +60279TIP3 H192444 7.395 6.470 13.447 0.3337 -1.7411 -1.7082 +60279TIP3 H292445 7.454 6.418 13.576 -1.3286 2.7164 1.0849 +60280TIP3 OH292446 10.165 7.789 20.481 -0.2737 -0.2753 -0.0519 +60280TIP3 H192447 10.097 7.727 20.455 0.0244 -0.9336 0.6782 +60280TIP3 H292448 10.186 7.765 20.572 1.9761 -1.1087 -0.6987 +60281TIP3 OH292449 5.856 3.798 12.075 0.3197 -0.0297 -1.0074 +60281TIP3 H192450 5.768 3.835 12.088 0.7561 0.3646 1.3436 +60281TIP3 H292451 5.907 3.870 12.039 0.6940 1.2329 1.7735 +60282TIP3 OH292452 3.695 10.734 12.881 -0.1258 0.3889 0.2057 +60282TIP3 H192453 3.787 10.763 12.884 0.0948 -0.3028 2.5219 +60282TIP3 H292454 3.647 10.803 12.927 -0.1963 -0.8806 2.1365 +60283TIP3 OH292455 9.051 0.525 9.312 0.3212 -0.6623 0.0298 +60283TIP3 H192456 9.079 0.512 9.403 -0.3345 -0.7709 0.2200 +60283TIP3 H292457 9.113 0.472 9.261 1.4385 0.3295 0.2931 +60284TIP3 OH292458 4.657 5.084 2.838 0.2002 -0.3665 0.6889 +60284TIP3 H192459 4.713 5.136 2.894 -0.4341 1.0950 0.0144 +60284TIP3 H292460 4.569 5.098 2.872 0.0088 -0.9294 0.4416 +60285TIP3 OH292461 9.702 7.740 12.425 0.0112 -0.0064 -0.3760 +60285TIP3 H192462 9.615 7.738 12.466 0.7149 -0.3604 1.1857 +60285TIP3 H292463 9.721 7.834 12.415 -0.0795 0.1024 0.3677 +60286TIP3 OH292464 11.301 3.886 13.106 -0.1961 0.0083 0.0621 +60286TIP3 H192465 11.239 3.958 13.114 0.7297 0.9653 -0.9571 +60286TIP3 H292466 11.375 3.912 13.161 0.2590 -0.0041 -0.5220 +60287TIP3 OH292467 3.200 3.610 14.323 0.3260 -0.2999 -0.3635 +60287TIP3 H192468 3.161 3.624 14.237 1.0530 -1.2780 -0.8607 +60287TIP3 H292469 3.129 3.628 14.384 -0.1443 0.6065 -1.1505 +60288TIP3 OH292470 4.821 4.185 10.751 0.3530 -0.2897 -0.0146 +60288TIP3 H192471 4.834 4.115 10.815 -0.4769 0.3673 0.9057 +60288TIP3 H292472 4.879 4.255 10.780 0.7817 -0.3832 -0.6242 +60289TIP3 OH292473 5.040 2.348 22.996 -0.4805 0.0094 -0.2323 +60289TIP3 H192474 5.050 2.287 22.923 0.1925 0.0795 -0.2054 +60289TIP3 H292475 4.998 2.297 23.065 -0.6343 -0.2038 -0.4829 +60290TIP3 OH292476 0.427 3.174 9.846 0.4057 -0.0618 -0.0835 +60290TIP3 H192477 0.344 3.156 9.802 -0.3657 -0.1427 1.3242 +60290TIP3 H292478 0.407 3.246 9.907 1.2291 -0.4019 0.6171 +60291TIP3 OH292479 8.161 2.944 13.041 0.7259 0.1264 0.3512 +60291TIP3 H192480 8.139 2.877 13.106 -0.2277 -0.1564 -0.2484 +60291TIP3 H292481 8.151 3.027 13.089 -2.5801 0.0944 -0.0426 +60292TIP3 OH292482 5.324 8.164 16.391 -0.3120 0.3490 -0.2337 +60292TIP3 H192483 5.415 8.193 16.402 -0.4634 0.6698 0.2158 +60292TIP3 H292484 5.323 8.120 16.306 0.3540 -0.0085 -0.0710 +60293TIP3 OH292485 4.312 7.398 14.152 -0.5755 -0.0756 0.0569 +60293TIP3 H192486 4.324 7.332 14.084 -0.5075 1.0951 -1.1128 +60293TIP3 H292487 4.388 7.455 14.144 0.5860 -1.0959 2.5785 +60294TIP3 OH292488 10.863 8.761 22.888 -0.6344 0.0103 -0.0110 +60294TIP3 H192489 10.896 8.726 22.971 -1.9398 0.2554 0.6404 +60294TIP3 H292490 10.883 8.692 22.824 -0.6919 -0.7148 0.7238 +60295TIP3 OH292491 2.031 2.063 14.125 -0.3631 -0.2033 0.0307 +60295TIP3 H192492 1.945 2.039 14.157 0.1825 -0.9468 0.9755 +60295TIP3 H292493 2.039 2.018 14.041 -1.2640 0.6713 -0.5498 +60296TIP3 OH292494 11.158 7.335 20.717 0.0983 0.4749 0.0932 +60296TIP3 H192495 11.215 7.409 20.696 0.2880 -0.0583 -1.4597 +60296TIP3 H292496 11.218 7.265 20.742 -0.0867 0.8442 1.6719 +60297TIP3 OH292497 4.095 8.122 12.977 0.3190 0.5532 0.0917 +60297TIP3 H192498 4.175 8.118 12.925 -0.0042 -1.5790 -0.3371 +60297TIP3 H292499 4.025 8.133 12.913 -0.0463 -1.6676 0.0517 +60298TIP3 OH292500 1.271 11.663 12.331 0.5916 0.4462 0.4276 +60298TIP3 H192501 1.221 11.734 12.289 -1.8538 -2.0360 -1.2606 +60298TIP3 H292502 1.358 11.668 12.291 -0.5064 0.5845 -2.1214 +60299TIP3 OH292503 7.913 7.226 12.485 0.0714 0.1936 0.0745 +60299TIP3 H192504 7.950 7.297 12.538 -1.8178 -0.5931 2.6120 +60299TIP3 H292505 7.819 7.235 12.495 -0.2453 -1.7889 -0.7457 +60300TIP3 OH292506 2.686 4.308 3.657 -0.2656 0.1752 -0.1050 +60300TIP3 H192507 2.696 4.243 3.727 -0.0643 -0.0032 -0.3007 +60300TIP3 H292508 2.595 4.297 3.627 0.0599 -0.7104 -0.8233 +60301TIP3 OH292509 1.151 11.180 22.180 0.1680 0.0859 0.5064 +60301TIP3 H192510 1.167 11.272 22.157 1.3763 -0.1172 0.4681 +60301TIP3 H292511 1.165 11.132 22.099 -0.1389 -0.1769 0.6049 +60302TIP3 OH292512 1.113 4.550 11.193 0.2243 0.7706 -0.1057 +60302TIP3 H192513 1.112 4.504 11.109 3.0638 1.0761 -0.3857 +60302TIP3 H292514 1.141 4.484 11.256 2.4221 1.5457 -0.1945 +60303TIP3 OH292515 3.725 11.365 15.848 0.5559 0.1472 0.0317 +60303TIP3 H192516 3.684 11.303 15.788 2.6415 -0.2655 -1.0315 +60303TIP3 H292517 3.686 11.344 15.933 -1.7977 0.1600 -0.9573 +60304TIP3 OH292518 9.449 4.255 0.814 -0.2534 0.5665 0.2663 +60304TIP3 H192519 9.490 4.214 0.738 -2.5001 1.2861 -1.4333 +60304TIP3 H292520 9.368 4.206 0.827 -1.2339 2.1580 0.4381 +60305TIP3 OH292521 4.490 9.886 9.795 0.4237 0.2874 -0.0595 +60305TIP3 H192522 4.530 9.910 9.878 3.6686 -1.0327 -1.0822 +60305TIP3 H292523 4.507 9.961 9.737 0.6005 0.1001 -0.2520 +60306TIP3 OH292524 7.784 11.607 13.684 -0.0772 -0.2722 -0.7152 +60306TIP3 H192525 7.811 11.579 13.596 0.6615 -0.4626 -0.4323 +60306TIP3 H292526 7.866 11.624 13.730 -0.3976 -1.4121 0.3405 +60307TIP3 OH292527 0.286 1.225 8.835 0.1124 0.3826 -0.2134 +60307TIP3 H192528 0.262 1.137 8.864 0.0384 0.8671 1.2946 +60307TIP3 H292529 0.310 1.271 8.916 -0.6840 2.0032 -0.8455 +60308TIP3 OH292530 3.138 10.409 10.357 -0.4596 0.5043 -0.1960 +60308TIP3 H192531 3.064 10.462 10.328 -1.9233 -0.7748 1.0250 +60308TIP3 H292532 3.114 10.319 10.332 1.3504 0.2138 -1.0586 +60309TIP3 OH292533 0.532 2.225 0.449 0.1660 0.1377 0.2555 +60309TIP3 H192534 0.556 2.183 0.367 0.6220 -1.0079 0.9458 +60309TIP3 H292535 0.589 2.184 0.515 0.8436 2.0523 0.9464 +60310TIP3 OH292536 4.838 1.503 14.670 -0.3143 -0.1261 0.3639 +60310TIP3 H192537 4.806 1.415 14.691 -0.8626 -0.6647 -2.3622 +60310TIP3 H292538 4.789 1.528 14.592 1.1374 1.8534 0.0110 +60311TIP3 OH292539 2.488 2.964 8.307 -0.2825 0.5839 0.4775 +60311TIP3 H192540 2.484 2.939 8.214 0.7699 -0.2798 0.6404 +60311TIP3 H292541 2.579 2.990 8.321 0.3763 -2.1332 1.9149 +60312TIP3 OH292542 6.897 1.280 22.206 0.0779 0.1845 0.0814 +60312TIP3 H192543 6.957 1.276 22.281 0.2069 0.2607 -0.0146 +60312TIP3 H292544 6.864 1.191 22.196 0.7081 -0.0191 -0.2912 +60313TIP3 OH292545 10.460 1.330 2.676 -0.3449 -0.4953 -0.8639 +60313TIP3 H192546 10.412 1.413 2.683 -1.9796 -1.2561 -2.3813 +60313TIP3 H292547 10.548 1.356 2.649 -0.2944 0.8407 0.4325 +60314TIP3 OH292548 7.218 8.221 15.073 -0.1486 -0.3212 0.0041 +60314TIP3 H192549 7.262 8.190 15.152 1.7125 -0.6052 -1.0851 +60314TIP3 H292550 7.158 8.150 15.049 -0.7496 -0.2183 1.1507 +60315TIP3 OH292551 0.999 5.508 11.688 0.8699 -0.3164 0.1717 +60315TIP3 H192552 1.049 5.537 11.612 1.7748 0.4487 1.0281 +60315TIP3 H292553 1.042 5.428 11.718 -0.8420 -1.9334 -1.4098 +60316TIP3 OH292554 4.728 8.223 12.443 0.0027 0.4745 -0.0674 +60316TIP3 H192555 4.732 8.310 12.483 0.4540 0.9280 -1.0641 +60316TIP3 H292556 4.700 8.238 12.353 -0.1749 -0.4395 -0.1808 +60317TIP3 OH292557 8.101 7.677 13.021 0.2742 0.6454 0.1218 +60317TIP3 H192558 8.190 7.708 13.041 0.3100 0.7281 -0.1590 +60317TIP3 H292559 8.114 7.596 12.973 0.1944 0.5765 0.2175 +60318TIP3 OH292560 4.333 9.096 10.495 0.2542 -0.0700 0.2076 +60318TIP3 H192561 4.256 9.059 10.539 -0.5554 1.4853 0.1949 +60318TIP3 H292562 4.328 9.064 10.406 0.3100 -0.9699 0.5214 +60319TIP3 OH292563 3.284 3.830 3.024 0.3067 0.1906 0.4698 +60319TIP3 H192564 3.232 3.885 2.965 1.7284 0.7164 -0.3318 +60319TIP3 H292565 3.234 3.828 3.105 -1.0092 0.5986 -0.2982 +60320TIP3 OH292566 4.898 4.544 13.826 -0.0751 0.0016 -0.2256 +60320TIP3 H192567 4.835 4.615 13.822 -0.2863 -0.2117 -0.7860 +60320TIP3 H292568 4.965 4.574 13.887 -0.1989 0.6469 -0.4059 +60321TIP3 OH292569 9.859 3.686 22.056 0.1453 0.1268 -0.6683 +60321TIP3 H192570 9.801 3.761 22.043 -0.8915 -0.4543 0.4214 +60321TIP3 H292571 9.947 3.723 22.052 -0.2555 2.2661 3.6801 +60322TIP3 OH292572 8.525 0.639 10.586 0.1150 -0.6814 0.1649 +60322TIP3 H192573 8.577 0.559 10.590 -1.6880 -1.8549 2.1132 +60322TIP3 H292574 8.452 0.624 10.645 -1.5353 1.5616 -1.1080 +60323TIP3 OH292575 11.086 0.561 0.296 -0.2893 -0.0583 0.0280 +60323TIP3 H192576 11.068 0.533 0.206 1.0170 0.3023 -0.3714 +60323TIP3 H292577 11.006 0.606 0.323 -0.2987 0.8668 -1.3978 +60324TIP3 OH292578 1.267 2.681 13.340 -0.3120 0.5310 -0.1174 +60324TIP3 H192579 1.277 2.766 13.297 -0.4129 1.1824 1.1260 +60324TIP3 H292580 1.331 2.681 13.410 2.0258 -1.7723 -2.0510 +60325TIP3 OH292581 2.488 5.745 14.138 0.4192 -0.3790 -0.1371 +60325TIP3 H192582 2.431 5.740 14.215 0.5858 1.0076 0.1092 +60325TIP3 H292583 2.553 5.676 14.151 0.3880 -0.2183 0.9247 +60326TIP3 OH292584 11.175 8.503 8.233 -0.2548 -0.1881 0.4982 +60326TIP3 H192585 11.099 8.467 8.278 0.6268 0.4182 2.5936 +60326TIP3 H292586 11.201 8.579 8.286 0.5274 0.9401 -1.3736 +60327TIP3 OH292587 1.419 4.446 21.337 0.5770 0.0057 0.5262 +60327TIP3 H192588 1.351 4.425 21.401 0.4108 0.6102 0.5560 +60327TIP3 H292589 1.426 4.541 21.341 0.5201 0.0527 -0.3966 +60328TIP3 OH292590 0.282 9.784 10.746 -0.3194 -0.3962 0.6064 +60328TIP3 H192591 0.300 9.875 10.723 0.6187 -0.5049 0.9022 +60328TIP3 H292592 0.246 9.745 10.666 0.4708 -0.0945 0.1035 +60329TIP3 OH292593 10.210 7.941 21.604 -0.0643 -0.7966 0.0436 +60329TIP3 H192594 10.217 7.895 21.520 -3.5737 1.8438 -1.9685 +60329TIP3 H292595 10.174 7.875 21.664 1.3466 -2.4144 -0.8102 +60330TIP3 OH292596 3.436 0.827 9.341 -0.7067 0.2312 0.5359 +60330TIP3 H192597 3.496 0.753 9.351 -0.9843 0.1523 1.7163 +60330TIP3 H292598 3.493 0.900 9.313 0.2432 0.5322 3.0056 +60331TIP3 OH292599 5.515 0.788 19.795 -0.1905 -0.4382 0.6450 +60331TIP3 H192600 5.428 0.815 19.767 -0.3066 -1.6550 -0.2450 +60331TIP3 H292601 5.542 0.855 19.859 -1.5135 0.2738 0.4855 +60332TIP3 OH292602 4.472 5.034 15.475 0.2281 -0.0293 -0.3508 +60332TIP3 H192603 4.507 4.945 15.467 -0.7144 -0.5573 1.0643 +60332TIP3 H292604 4.549 5.089 15.493 1.4352 0.1576 -4.8997 +60333TIP3 OH292605 3.487 1.232 12.189 -0.4490 -0.0565 0.3077 +60333TIP3 H192606 3.578 1.202 12.178 -0.0556 0.8128 1.1164 +60333TIP3 H292607 3.450 1.171 12.252 0.2127 0.8192 1.5867 +60334TIP3 OH292608 11.382 0.850 13.858 0.3231 -0.7581 0.2140 +60334TIP3 H192609 11.371 0.829 13.766 -1.1757 -1.5154 0.5360 +60334TIP3 H292610 11.293 0.864 13.891 0.9571 2.3504 0.9326 +60335TIP3 OH292611 8.351 9.642 15.958 -0.1418 0.2705 0.4451 +60335TIP3 H192612 8.339 9.651 15.864 -0.1762 1.6540 0.5600 +60335TIP3 H292613 8.319 9.554 15.978 0.7617 -0.4180 -0.9611 +60336TIP3 OH292614 7.616 10.044 10.640 0.2749 -0.3798 0.0857 +60336TIP3 H192615 7.651 10.106 10.576 1.1114 0.5581 1.3911 +60336TIP3 H292616 7.560 10.098 10.697 -0.1814 -1.1164 0.3503 +60337TIP3 OH292617 11.501 8.831 9.634 -0.7319 -0.3667 0.3049 +60337TIP3 H192618 11.545 8.774 9.571 0.0304 1.0961 -0.5612 +60337TIP3 H292619 11.410 8.832 9.605 -0.5143 -0.2301 -0.4046 +60338TIP3 OH292620 6.226 4.191 16.085 0.2221 0.0492 0.6550 +60338TIP3 H192621 6.180 4.258 16.034 0.5313 0.8627 1.4036 +60338TIP3 H292622 6.214 4.110 16.036 -0.8386 0.5024 0.1339 +60339TIP3 OH292623 6.630 8.576 15.209 0.4700 -0.2840 0.4483 +60339TIP3 H192624 6.602 8.495 15.167 1.3930 -0.7907 0.7823 +60339TIP3 H292625 6.724 8.581 15.192 0.2234 1.4185 -0.7166 +60340TIP3 OH292626 9.681 0.426 12.800 0.2020 0.7468 -0.9728 +60340TIP3 H192627 9.731 0.407 12.720 0.0566 1.8233 -1.3422 +60340TIP3 H292628 9.728 0.497 12.842 0.6176 -0.2122 0.2549 +60341TIP3 OH292629 2.545 8.495 15.084 0.0646 -0.4754 0.4276 +60341TIP3 H192630 2.545 8.407 15.047 0.8705 0.4569 -1.9962 +60341TIP3 H292631 2.620 8.496 15.143 -0.2559 -1.5534 0.8734 +60342TIP3 OH292632 10.747 10.656 9.225 -0.2905 -0.2370 -0.1948 +60342TIP3 H192633 10.785 10.614 9.148 -2.3494 -0.4749 -1.1509 +60342TIP3 H292634 10.765 10.595 9.297 1.1967 -0.2591 -0.5622 +60343TIP3 OH292635 3.830 10.208 10.014 -0.1550 -0.2033 0.1384 +60343TIP3 H192636 3.902 10.251 9.969 -1.4595 1.4105 -0.5054 +60343TIP3 H292637 3.858 10.116 10.022 2.6333 0.6359 1.3731 +60344TIP3 OH292638 8.887 5.119 8.372 0.3867 -0.2314 0.0266 +60344TIP3 H192639 8.899 5.100 8.465 0.5714 0.5625 0.1739 +60344TIP3 H292640 8.861 5.036 8.334 -0.9363 -0.3030 0.9977 +60345TIP3 OH292641 2.703 2.092 22.746 -0.4962 -0.1464 0.1743 +60345TIP3 H192642 2.680 2.122 22.834 -1.1361 -1.7446 0.5786 +60345TIP3 H292643 2.718 1.998 22.755 -0.4103 -0.3158 -1.3939 +60346TIP3 OH292644 5.704 7.468 23.283 -0.0406 -0.2916 -0.9899 +60346TIP3 H192645 5.752 7.409 23.225 0.3231 -0.6898 -0.3013 +60346TIP3 H292646 5.618 7.427 23.293 -0.0007 -0.3829 -1.0142 +60347TIP3 OH292647 6.323 11.485 11.564 -0.6550 0.2457 -0.3814 +60347TIP3 H192648 6.301 11.513 11.475 0.5270 -0.1750 -0.8145 +60347TIP3 H292649 6.306 11.391 11.564 -0.6125 0.2379 -0.1679 +60348TIP3 OH292650 3.402 11.151 11.739 0.0886 -0.3385 0.0186 +60348TIP3 H192651 3.449 11.158 11.822 -0.4423 -0.4058 0.3251 +60348TIP3 H292652 3.444 11.077 11.694 -0.1973 -0.8654 0.6012 +60349TIP3 OH292653 9.488 0.852 10.935 -0.0857 0.6249 0.2599 +60349TIP3 H192654 9.433 0.928 10.954 -0.1804 0.5745 0.1906 +60349TIP3 H292655 9.578 0.883 10.946 -0.1353 0.6425 0.6133 +60350TIP3 OH292656 11.174 0.953 14.482 -0.3226 -0.6495 0.2197 +60350TIP3 H192657 11.187 0.943 14.387 -1.6586 1.8537 -0.3309 +60350TIP3 H292658 11.087 0.917 14.498 -0.9823 0.7934 0.0514 +60351TIP3 OH292659 3.400 2.700 11.317 0.0847 -0.2694 0.0484 +60351TIP3 H192660 3.392 2.746 11.401 1.2383 0.7119 -0.3443 +60351TIP3 H292661 3.388 2.608 11.340 -0.6600 0.0711 1.1209 +60352TIP3 OH292662 0.139 11.552 12.329 -0.2242 -0.0290 -0.1006 +60352TIP3 H192663 0.079 11.581 12.260 -0.2740 0.6621 0.2193 +60352TIP3 H292664 0.101 11.587 12.409 -0.2621 -0.9793 0.2985 +60353TIP3 OH292665 9.789 5.022 15.220 -0.5282 -0.3245 0.3074 +60353TIP3 H192666 9.774 5.112 15.192 -0.9306 0.0469 1.6272 +60353TIP3 H292667 9.725 5.008 15.291 1.3399 -0.7311 1.9990 +60354TIP3 OH292668 7.467 5.918 14.239 -0.1920 0.3640 -0.1325 +60354TIP3 H192669 7.407 5.964 14.298 1.1327 0.6811 1.0288 +60354TIP3 H292670 7.439 5.944 14.151 -2.1781 -0.0643 0.3149 +60355TIP3 OH292671 2.293 2.763 7.301 -0.8285 -0.7514 0.2405 +60355TIP3 H192672 2.211 2.754 7.251 0.9556 -1.5966 -2.8447 +60355TIP3 H292673 2.315 2.674 7.327 0.2450 -0.9048 -1.0775 +60356TIP3 OH292674 10.793 9.410 1.885 0.8168 -0.4246 -0.0942 +60356TIP3 H192675 10.709 9.436 1.846 1.4961 1.2421 -0.5443 +60356TIP3 H292676 10.808 9.475 1.954 1.6788 -0.7845 0.0691 +60357TIP3 OH292677 6.744 10.721 1.231 -0.2431 0.0092 0.2883 +60357TIP3 H192678 6.786 10.714 1.145 0.6364 -1.1881 0.7848 +60357TIP3 H292679 6.768 10.640 1.276 0.1742 1.0578 2.0400 +60358TIP3 OH292680 6.807 4.833 11.414 -0.6317 -0.3496 0.8085 +60358TIP3 H192681 6.793 4.763 11.477 -1.4796 -0.8303 0.1132 +60358TIP3 H292682 6.893 4.870 11.437 -0.2168 -1.5427 1.2573 +60359TIP3 OH292683 1.599 0.593 13.638 -0.5997 0.5540 0.1542 +60359TIP3 H192684 1.536 0.635 13.580 1.2875 2.9044 -0.3427 +60359TIP3 H292685 1.677 0.581 13.584 0.9358 2.0611 1.9275 +60360TIP3 OH292686 7.193 1.054 10.755 -0.8850 0.1313 0.0744 +60360TIP3 H192687 7.248 0.977 10.744 -1.3556 -0.2556 0.4129 +60360TIP3 H292688 7.235 1.104 10.825 -0.8875 -0.0933 0.2345 +60361TIP3 OH292689 0.557 7.488 11.402 -0.1042 -0.0203 0.2503 +60361TIP3 H192690 0.468 7.478 11.435 -0.2957 1.2215 0.1646 +60361TIP3 H292691 0.564 7.425 11.331 -0.2981 -1.4290 1.4444 +60362TIP3 OH292692 1.171 11.617 0.039 -0.3412 0.6573 0.0609 +60362TIP3 H192693 1.188 11.550 0.106 -0.1595 1.8133 1.2132 +60362TIP3 H292694 1.079 11.605 0.015 -0.5483 0.5365 0.8935 +60363TIP3 OH292695 10.747 0.907 14.439 -0.0790 0.1383 0.0550 +60363TIP3 H192696 10.715 0.928 14.352 1.9348 1.9676 -0.3172 +60363TIP3 H292697 10.680 0.942 14.498 -0.0191 1.6437 -0.7256 +60364TIP3 OH292698 5.114 1.608 14.111 -0.3182 -0.0020 -0.0855 +60364TIP3 H192699 5.145 1.683 14.162 -0.9367 0.3337 -0.1937 +60364TIP3 H292700 5.147 1.532 14.160 0.4537 0.3290 -0.0640 +60365TIP3 OH292701 4.409 6.938 13.938 0.6353 -0.7480 0.2747 +60365TIP3 H192702 4.376 7.027 13.952 0.2179 -1.0173 1.0840 +60365TIP3 H292703 4.423 6.931 13.844 -0.0199 -0.0644 0.1226 +60366TIP3 OH292704 4.322 7.902 11.194 0.2308 -0.2915 -0.2229 +60366TIP3 H192705 4.239 7.906 11.241 0.3296 -1.7424 0.1241 +60366TIP3 H292706 4.381 7.856 11.254 0.8540 -0.6170 -1.0701 +60367TIP3 OH292707 7.537 10.199 13.715 0.8002 -0.0699 -0.2444 +60367TIP3 H192708 7.608 10.233 13.660 2.2952 0.5688 1.9831 +60367TIP3 H292709 7.536 10.256 13.792 -3.1956 0.9320 -0.8116 +60368TIP3 OH292710 6.188 7.317 12.163 0.2370 0.0793 0.3055 +60368TIP3 H192711 6.100 7.291 12.136 0.4476 -1.7247 1.1508 +60368TIP3 H292712 6.216 7.247 12.222 1.7044 1.3295 1.1670 +60369TIP3 OH292713 9.468 6.591 9.161 0.1820 -0.4206 -0.0756 +60369TIP3 H192714 9.468 6.670 9.107 -0.3818 0.4032 1.0912 +60369TIP3 H292715 9.544 6.602 9.219 0.0610 -0.7126 0.1397 +60370TIP3 OH292716 4.828 3.302 12.074 0.0287 -0.2194 0.0623 +60370TIP3 H192717 4.813 3.346 11.990 -0.4627 1.0393 0.7684 +60370TIP3 H292718 4.903 3.245 12.059 0.0579 0.1192 -1.1769 +60371TIP3 OH292719 9.388 0.478 13.193 0.0972 0.6810 0.2729 +60371TIP3 H192720 9.374 0.539 13.266 -0.5125 -1.0750 1.6965 +60371TIP3 H292721 9.483 0.462 13.194 0.2997 1.7513 -0.2711 +60372TIP3 OH292722 9.455 8.781 21.896 0.1372 -0.0581 -0.6174 +60372TIP3 H192723 9.495 8.780 21.809 -0.1898 -1.3147 -0.7886 +60372TIP3 H292724 9.518 8.825 21.952 1.2316 -0.9242 -1.1232 +60373TIP3 OH292725 9.516 5.610 12.018 -0.3207 0.2590 0.2577 +60373TIP3 H192726 9.478 5.675 11.959 0.7252 -0.8070 -1.6906 +60373TIP3 H292727 9.482 5.526 11.986 -0.2590 -0.3113 1.6207 +60374TIP3 OH292728 10.614 9.054 13.727 0.3143 0.3090 0.0606 +60374TIP3 H192729 10.694 9.053 13.779 0.3380 -1.4798 0.0566 +60374TIP3 H292730 10.637 9.010 13.645 -0.9608 -1.4156 0.5686 +60375TIP3 OH292731 3.412 3.998 12.695 -0.1736 -0.3743 0.4508 +60375TIP3 H192732 3.370 3.963 12.617 0.3191 -0.4417 0.2120 +60375TIP3 H292733 3.372 3.949 12.767 -0.3910 -0.5474 0.2165 +60376TIP3 OH292734 3.262 9.148 15.356 0.0883 -0.6855 0.0196 +60376TIP3 H192735 3.213 9.229 15.341 -0.1122 -0.2337 2.6265 +60376TIP3 H292736 3.341 9.158 15.304 -0.2192 0.9051 -0.2089 +60377TIP3 OH292737 5.980 1.604 11.505 0.2230 0.2031 0.1706 +60377TIP3 H192738 6.022 1.668 11.447 2.5706 -0.8305 0.6170 +60377TIP3 H292739 5.918 1.656 11.557 -0.1049 1.5748 -1.4886 +60378TIP3 OH292740 9.260 7.560 15.565 -0.2448 0.2519 -0.2434 +60378TIP3 H192741 9.346 7.523 15.585 -0.9839 -1.6021 -0.3380 +60378TIP3 H292742 9.219 7.496 15.508 -1.8339 0.9541 0.0635 +60379TIP3 OH292743 2.848 6.439 11.422 -0.1092 -0.3496 -0.2464 +60379TIP3 H192744 2.907 6.365 11.438 -0.7971 -0.6288 1.0739 +60379TIP3 H292745 2.769 6.399 11.385 -0.5448 -0.3142 0.6203 +60380TIP3 OH292746 2.550 4.327 14.063 -0.3415 -0.0200 -0.0710 +60380TIP3 H192747 2.625 4.357 14.115 -0.5271 -1.0442 0.8284 +60380TIP3 H292748 2.485 4.302 14.128 -1.4500 0.7588 -0.8404 +60381TIP3 OH292749 9.895 3.670 12.043 -0.5267 0.2131 0.0577 +60381TIP3 H192750 9.800 3.678 12.056 -0.6404 3.6326 -1.7743 +60381TIP3 H292751 9.932 3.744 12.091 1.2591 -0.8151 0.3840 +60382TIP3 OH292752 7.290 3.345 8.874 0.3091 0.0361 -0.0476 +60382TIP3 H192753 7.348 3.390 8.814 -0.3364 -0.2393 -0.8962 +60382TIP3 H292754 7.312 3.253 8.865 -0.7071 -0.1427 -0.8992 +60383TIP3 OH292755 1.166 8.458 9.064 -0.2066 -0.2279 0.1978 +60383TIP3 H192756 1.216 8.523 9.015 -0.0186 -0.9540 -0.6039 +60383TIP3 H292757 1.075 8.489 9.060 -0.4885 -1.1637 -2.1772 +60384TIP3 OH292758 9.169 1.385 12.302 0.2134 -0.6048 0.2479 +60384TIP3 H192759 9.131 1.454 12.356 2.3276 1.0731 -0.2689 +60384TIP3 H292760 9.258 1.375 12.336 1.9256 1.0528 -3.2189 +60385TIP3 OH292761 3.386 3.507 7.635 0.1562 -0.0151 0.5595 +60385TIP3 H192762 3.396 3.467 7.548 -0.1484 -0.2944 0.6508 +60385TIP3 H292763 3.476 3.509 7.670 0.0391 -1.8564 1.0796 +60386TIP3 OH292764 10.796 6.638 7.126 -0.4236 0.2669 0.1334 +60386TIP3 H192765 10.882 6.671 7.098 -0.3310 -1.6477 -2.2185 +60386TIP3 H292766 10.808 6.614 7.217 0.8708 2.0406 0.4928 +60387TIP3 OH292767 1.838 5.677 10.109 0.1304 0.2074 0.0326 +60387TIP3 H192768 1.848 5.623 10.187 -0.4445 0.5559 0.3560 +60387TIP3 H292769 1.840 5.615 10.036 -0.2353 -0.2213 0.3845 +60388TIP3 OH292770 8.448 -0.008 10.523 -0.7195 -0.9710 -0.2356 +60388TIP3 H192771 8.506 0.039 10.462 -0.5180 -0.8332 0.0629 +60388TIP3 H292772 8.430 0.055 10.593 -0.4031 -1.3572 0.1986 +60389TIP3 OH292773 10.190 5.902 8.305 0.3183 -0.6609 0.3913 +60389TIP3 H192774 10.096 5.890 8.289 0.5430 -0.2787 -1.4325 +60389TIP3 H292775 10.218 5.819 8.344 -0.7862 -0.7218 1.1147 +60390TIP3 OH292776 9.157 0.477 12.081 0.0811 -0.4433 -0.0964 +60390TIP3 H192777 9.211 0.407 12.118 0.3901 0.0479 0.3850 +60390TIP3 H292778 9.073 0.435 12.064 -0.5809 -0.3421 2.5663 +60391TIP3 OH292779 4.464 10.051 11.325 0.4737 0.0505 -0.2139 +60391TIP3 H192780 4.477 9.982 11.390 3.1479 -0.8087 -1.5055 +60391TIP3 H292781 4.439 10.128 11.376 -1.6186 -1.5313 1.3614 +60392TIP3 OH292782 10.654 10.068 8.523 -0.2988 0.7193 -0.3774 +60392TIP3 H192783 10.682 10.072 8.432 0.2131 -3.3834 -0.5725 +60392TIP3 H292784 10.559 10.081 8.520 -0.5397 -1.0367 -1.7691 +60393TIP3 OH292785 10.128 5.483 3.355 -0.2979 0.3267 0.1876 +60393TIP3 H192786 10.193 5.425 3.396 0.5729 1.1333 -0.0195 +60393TIP3 H292787 10.045 5.455 3.392 0.0426 -1.3480 -0.2361 +60394TIP3 OH292788 11.189 10.277 14.955 0.0334 0.0106 0.0641 +60394TIP3 H192789 11.201 10.298 14.862 -2.0905 -0.3251 -0.3389 +60394TIP3 H292790 11.222 10.188 14.964 -0.9380 -0.4389 -0.6841 +60395TIP3 OH292791 2.027 3.401 12.668 0.0093 0.1398 -0.5996 +60395TIP3 H192792 2.021 3.452 12.749 -2.4320 -1.2837 0.2380 +60395TIP3 H292793 2.029 3.467 12.599 2.3019 1.4007 0.5406 +60396TIP3 OH292794 2.930 9.641 9.840 -0.2629 0.6129 0.0031 +60396TIP3 H192795 2.957 9.592 9.917 -0.8627 0.8079 0.3481 +60396TIP3 H292796 2.872 9.709 9.874 0.2251 1.3041 -0.5095 +60397TIP3 OH292797 5.768 5.601 10.472 -0.0048 -0.3677 -0.0870 +60397TIP3 H192798 5.837 5.577 10.533 0.5735 0.0122 -0.5812 +60397TIP3 H292799 5.702 5.531 10.481 0.1185 -0.3602 0.8804 +60398TIP3 OH292800 2.769 6.035 22.862 0.4383 0.7673 -0.3070 +60398TIP3 H192801 2.738 6.070 22.945 -0.1926 -0.5411 0.0300 +60398TIP3 H292802 2.736 6.097 22.796 -0.3556 0.9956 0.2902 +60399TIP3 OH292803 10.730 1.897 9.369 0.2315 -0.2514 -0.1563 +60399TIP3 H192804 10.742 1.991 9.386 0.1801 -0.3552 0.4901 +60399TIP3 H292805 10.636 1.883 9.381 0.3098 -0.4733 0.2225 +60400TIP3 OH292806 5.944 1.133 0.596 0.4715 0.2595 0.4099 +60400TIP3 H192807 5.937 1.041 0.622 -1.0279 0.6687 1.5599 +60400TIP3 H292808 5.986 1.176 0.671 1.2166 0.5298 -0.1441 +60401TIP3 OH292809 1.042 2.242 13.560 0.0518 -0.8507 0.0498 +60401TIP3 H192810 1.074 2.325 13.524 -1.3010 0.1349 1.0232 +60401TIP3 H292811 1.037 2.184 13.485 0.7939 0.0245 -0.7070 +60402TIP3 OH292812 2.494 6.004 11.706 0.0275 -0.0035 0.4914 +60402TIP3 H192813 2.537 5.944 11.645 1.2003 -2.0764 3.1520 +60402TIP3 H292814 2.400 5.995 11.686 0.3178 -1.2753 -0.4304 +60403TIP3 OH292815 2.884 6.078 12.660 0.2698 0.4500 0.5699 +60403TIP3 H192816 2.875 6.141 12.588 2.1264 0.1543 0.0340 +60403TIP3 H292817 2.968 6.034 12.643 0.1132 -0.5489 2.2080 +60404TIP3 OH292818 11.502 2.145 22.468 -0.4171 0.0430 0.6025 +60404TIP3 H192819 11.483 2.156 22.561 -0.4376 1.0078 0.5004 +60404TIP3 H292820 11.457 2.219 22.426 -2.2622 -1.5811 -0.4396 +60405TIP3 OH292821 1.253 9.331 9.358 -0.0953 0.2065 -0.0393 +60405TIP3 H192822 1.295 9.411 9.326 1.7870 -1.2391 -1.3780 +60405TIP3 H292823 1.184 9.362 9.416 1.3258 2.7779 0.4211 +60406TIP3 OH292824 1.880 2.607 11.889 -0.3331 0.3341 -0.2222 +60406TIP3 H192825 1.794 2.589 11.927 -0.6769 1.1525 -0.6070 +60406TIP3 H292826 1.880 2.701 11.871 0.3085 0.1840 -1.0557 +60407TIP3 OH292827 10.474 6.231 13.291 0.1160 -0.0753 0.0605 +60407TIP3 H192828 10.550 6.197 13.246 0.8215 0.5899 0.7204 +60407TIP3 H292829 10.483 6.202 13.382 0.6230 1.5947 0.5939 +60408TIP3 OH292830 8.910 10.464 13.948 -0.0797 -0.0387 -0.0050 +60408TIP3 H192831 8.985 10.405 13.962 0.1696 0.1080 -0.6707 +60408TIP3 H292832 8.889 10.497 14.036 -1.3565 -2.4386 0.6870 +60409TIP3 OH292833 4.036 7.762 10.231 0.0592 -0.0462 0.2840 +60409TIP3 H192834 3.980 7.775 10.307 0.4922 0.6387 0.5028 +60409TIP3 H292835 4.094 7.690 10.255 0.1220 0.0969 0.5596 +60410TIP3 OH292836 0.066 5.687 10.861 0.9814 0.5332 0.3748 +60410TIP3 H192837 0.053 5.593 10.853 1.6637 0.4957 -0.3141 +60410TIP3 H292838 -0.004 5.726 10.809 1.5389 0.3778 -0.5103 +60411TIP3 OH292839 7.434 7.940 14.936 -0.2336 -0.0743 -0.4523 +60411TIP3 H192840 7.481 7.963 15.016 -0.5446 0.4221 -0.4105 +60411TIP3 H292841 7.342 7.939 14.961 -0.2878 -0.5547 -0.6540 +60412TIP3 OH292842 4.267 4.486 9.431 0.3801 0.2891 -0.5344 +60412TIP3 H192843 4.303 4.494 9.520 0.0424 0.3860 -0.4050 +60412TIP3 H292844 4.310 4.556 9.382 0.9691 -0.0978 -0.5867 +60413TIP3 OH292845 1.325 4.475 14.620 0.1433 0.2037 -0.1886 +60413TIP3 H192846 1.272 4.395 14.621 -0.1916 0.4174 -0.3531 +60413TIP3 H292847 1.312 4.512 14.708 0.8191 -0.2537 0.1067 +60414TIP3 OH292848 0.826 10.983 11.931 -0.2057 0.1986 0.5123 +60414TIP3 H192849 0.919 11.005 11.939 0.3815 -1.2412 -1.6204 +60414TIP3 H292850 0.786 11.061 11.894 0.3690 0.4088 0.3264 +60415TIP3 OH292851 3.310 7.080 7.348 0.3347 0.3289 -0.2399 +60415TIP3 H192852 3.294 6.992 7.312 2.6987 -0.0453 -0.5114 +60415TIP3 H292853 3.229 7.127 7.330 -0.3873 -1.3065 -1.6213 +60416TIP3 OH292854 4.075 6.141 13.907 -0.4170 -0.2988 -0.0308 +60416TIP3 H192855 4.070 6.151 13.812 -0.7827 -1.2840 -0.1204 +60416TIP3 H292856 4.130 6.214 13.935 -0.6548 0.2592 -0.9503 +60417TIP3 OH292857 1.978 0.944 15.114 0.6526 -0.1075 0.0606 +60417TIP3 H192858 1.975 0.995 15.195 -1.2697 0.3615 -0.2581 +60417TIP3 H292859 1.902 0.974 15.064 -0.7652 -3.4365 -0.0490 +60418TIP3 OH292860 7.688 2.551 12.385 -0.1959 -0.3393 -0.1144 +60418TIP3 H192861 7.639 2.532 12.465 0.4783 2.1871 1.0029 +60418TIP3 H292862 7.672 2.644 12.368 3.2303 0.3422 -0.3205 +60419TIP3 OH292863 10.758 7.209 11.678 -0.6273 0.8583 -0.1790 +60419TIP3 H192864 10.726 7.283 11.627 0.7868 1.8552 0.3444 +60419TIP3 H292865 10.798 7.248 11.756 -0.9315 -0.5257 0.7115 +60420TIP3 OH292866 2.656 4.825 9.066 0.2916 0.0333 1.1046 +60420TIP3 H192867 2.611 4.858 8.988 -0.2497 0.3242 1.5369 +60420TIP3 H292868 2.613 4.742 9.085 0.7961 -0.3124 0.7747 +60421TIP3 OH292869 2.389 3.776 11.908 -0.3410 0.4214 -0.2570 +60421TIP3 H192870 2.336 3.817 11.839 0.2408 0.9352 -0.4096 +60421TIP3 H292871 2.407 3.847 11.970 0.6084 0.3938 -0.4847 +60422TIP3 OH292872 6.717 7.331 8.703 0.4668 -0.7165 -0.2592 +60422TIP3 H192873 6.716 7.236 8.699 0.7556 -0.8020 1.0684 +60422TIP3 H292874 6.626 7.356 8.715 0.5349 -0.9304 0.8021 +60423TIP3 OH292875 3.773 7.122 15.293 -0.3165 -0.1599 -0.3783 +60423TIP3 H192876 3.815 7.042 15.324 2.2768 2.5699 4.1425 +60423TIP3 H292877 3.692 7.128 15.344 0.1121 0.6215 0.2338 +60424TIP3 OH292878 3.383 7.464 9.814 -0.2729 0.6411 -0.3234 +60424TIP3 H192879 3.423 7.522 9.749 1.1770 0.2468 0.1775 +60424TIP3 H292880 3.448 7.394 9.827 -1.1064 0.0102 0.5784 +60425TIP3 OH292881 7.901 9.210 14.964 -0.3336 0.8673 0.3029 +60425TIP3 H192882 7.929 9.238 14.877 -1.1924 -0.4079 -0.4084 +60425TIP3 H292883 7.827 9.152 14.948 0.3418 -0.4709 1.8147 +60426TIP3 OH292884 11.365 11.550 7.397 0.7163 0.4663 0.0452 +60426TIP3 H192885 11.369 11.579 7.488 -0.5298 0.8738 -0.0051 +60426TIP3 H292886 11.427 11.477 7.392 -0.6337 -0.8843 1.7264 +60427TIP3 OH292887 1.303 2.915 12.805 0.0674 -0.5908 -0.6064 +60427TIP3 H192888 1.325 2.847 12.869 0.4926 0.0873 -0.0298 +60427TIP3 H292889 1.386 2.957 12.784 -0.1255 -0.5375 -1.3160 +60428TIP3 OH292890 4.759 1.685 13.842 0.6717 0.0332 -0.2675 +60428TIP3 H192891 4.751 1.695 13.937 -1.0599 0.4993 -0.4420 +60428TIP3 H292892 4.704 1.611 13.820 0.0801 0.6920 -1.0534 +60429TIP3 OH292893 1.034 3.760 14.496 -0.2529 0.2617 -0.2884 +60429TIP3 H192894 1.021 3.770 14.401 0.0669 1.8125 -0.1955 +60429TIP3 H292895 1.047 3.666 14.509 0.4561 0.1174 -1.8758 +60430TIP3 OH292896 11.173 8.020 11.234 -0.0476 0.5155 0.5673 +60430TIP3 H192897 11.247 8.078 11.216 1.5489 -1.3576 0.7908 +60430TIP3 H292898 11.103 8.054 11.178 1.4003 1.4989 -0.7462 +60431TIP3 OH292899 6.995 8.457 11.843 0.0078 -0.4192 0.0676 +60431TIP3 H192900 7.028 8.542 11.813 -1.4165 -0.2412 -1.0568 +60431TIP3 H292901 6.919 8.479 11.896 -0.3801 -0.9983 -0.2493 +60432TIP3 OH292902 6.021 8.816 14.331 -0.4618 -0.1271 -0.4576 +60432TIP3 H192903 6.068 8.810 14.247 1.8215 -2.5220 0.8394 +60432TIP3 H292904 6.061 8.890 14.375 0.5468 -0.7402 -0.3004 +60433TIP3 OH292905 11.052 5.604 13.188 0.2283 -0.2619 0.6114 +60433TIP3 H192906 11.139 5.640 13.204 0.2050 -0.1681 0.5255 +60433TIP3 H292907 11.052 5.520 13.235 0.7646 -0.8120 -0.3485 +60434TIP3 OH292908 2.058 3.867 15.482 0.2418 0.2462 -0.3509 +60434TIP3 H192909 2.055 3.941 15.542 0.8266 -0.4027 0.5116 +60434TIP3 H292910 2.054 3.906 15.395 0.3457 1.2700 0.0931 +60435TIP3 OH292911 1.038 6.016 13.563 0.1320 0.5467 -0.4088 +60435TIP3 H192912 1.051 6.110 13.559 1.0609 0.5299 1.0929 +60435TIP3 H292913 0.966 6.003 13.624 0.5857 0.2756 0.0845 +60436TIP3 OH292914 3.648 4.721 11.507 0.1237 0.3964 -0.6309 +60436TIP3 H192915 3.650 4.694 11.415 -1.0075 -1.8327 -0.0534 +60436TIP3 H292916 3.577 4.785 11.511 0.6691 1.0882 -1.4048 +60437TIP3 OH292917 2.850 1.941 22.261 0.0497 -0.4152 0.5373 +60437TIP3 H192918 2.845 1.973 22.351 0.5023 0.3114 0.3141 +60437TIP3 H292919 2.766 1.899 22.246 -0.1142 -0.3505 1.2319 +60438TIP3 OH292920 6.974 7.670 9.415 -0.2143 -0.6245 -0.1174 +60438TIP3 H192921 6.991 7.632 9.328 -0.3445 1.6444 -1.1902 +60438TIP3 H292922 6.881 7.692 9.413 -0.1894 -0.4417 0.5595 +60439TIP3 OH292923 10.993 9.696 11.732 0.0901 0.6218 0.8250 +60439TIP3 H192924 11.029 9.609 11.751 1.4856 0.7725 -0.9046 +60439TIP3 H292925 11.059 9.757 11.764 0.7958 0.9361 -1.1264 +60440TIP3 OH292926 11.419 2.110 13.410 -0.8757 -0.0602 0.9541 +60440TIP3 H192927 11.447 2.030 13.366 -1.3248 -0.6161 1.6590 +60440TIP3 H292928 11.334 2.087 13.449 -0.9603 0.7295 1.2516 +60441TIP3 OH292929 11.040 4.235 13.988 0.8111 0.2483 0.1941 +60441TIP3 H192930 11.041 4.329 13.968 0.1310 0.3511 0.6357 +60441TIP3 H292931 10.947 4.212 13.992 0.9713 -0.3767 0.4214 +60442TIP3 OH292932 0.288 0.960 11.245 0.1525 -0.1733 0.2409 +60442TIP3 H192933 0.322 0.898 11.180 -2.4154 -0.7472 -0.6750 +60442TIP3 H292934 0.201 0.927 11.267 -1.1246 2.7441 0.1506 +60443TIP3 OH292935 1.970 1.466 9.744 0.3097 0.5932 -0.3385 +60443TIP3 H192936 2.018 1.390 9.711 0.2202 0.7576 -0.8487 +60443TIP3 H292937 2.029 1.540 9.730 0.9848 0.4445 1.4516 +60444TIP3 OH292938 10.168 6.991 13.935 0.0640 -0.7434 -0.3829 +60444TIP3 H192939 10.222 7.067 13.958 -1.4679 0.1106 0.5784 +60444TIP3 H292940 10.157 6.943 14.017 -2.6513 0.4912 0.1029 +60445TIP3 OH292941 10.145 5.085 11.329 -0.0223 -0.6461 -0.3868 +60445TIP3 H192942 10.230 5.075 11.285 -0.0413 -1.0537 -0.3334 +60445TIP3 H292943 10.164 5.067 11.421 0.1921 1.0781 -0.0723 +60446TIP3 OH292944 0.403 7.975 1.328 -0.0827 0.1137 -0.3526 +60446TIP3 H192945 0.337 7.916 1.293 -0.3058 0.6434 -0.8513 +60446TIP3 H292946 0.413 8.042 1.260 -1.2669 1.7333 0.9737 +60447TIP3 OH292947 8.924 11.562 10.466 -0.0642 0.0557 -0.1481 +60447TIP3 H192948 8.898 11.576 10.375 -0.0799 -0.1858 -0.1796 +60447TIP3 H292949 8.917 11.649 10.506 0.3594 0.2465 -0.4835 +60448TIP3 OH292950 3.904 1.237 14.716 -0.3712 -0.4772 0.0466 +60448TIP3 H192951 3.966 1.266 14.783 0.5820 0.1064 -1.0484 +60448TIP3 H292952 3.921 1.295 14.641 0.6442 -2.9158 -1.7613 +60449TIP3 OH292953 1.344 11.098 8.488 -0.1807 0.2630 0.4626 +60449TIP3 H192954 1.412 11.129 8.548 0.3038 -0.7173 0.4473 +60449TIP3 H292955 1.263 11.131 8.525 0.0614 -0.6762 1.9520 +60450TIP3 OH292956 4.041 4.149 21.686 0.3041 -0.0589 -0.3127 +60450TIP3 H192957 4.039 4.062 21.725 -1.4300 0.3985 0.7301 +60450TIP3 H292958 4.018 4.208 21.758 2.2828 1.3825 -0.7758 +60451TIP3 OH292959 1.442 7.442 13.440 -0.4204 -0.1201 0.0540 +60451TIP3 H192960 1.455 7.458 13.347 0.5596 0.0461 0.2092 +60451TIP3 H292961 1.500 7.504 13.484 -0.7109 -0.3398 0.7708 +60452TIP3 OH292962 8.159 1.790 1.324 -0.2332 0.3429 -0.1426 +60452TIP3 H192963 8.067 1.813 1.318 -0.4085 -0.4271 -0.4876 +60452TIP3 H292964 8.161 1.695 1.313 0.6752 0.4419 -0.9864 +60453TIP3 OH292965 4.568 0.244 13.367 -0.3161 -0.2209 -0.1679 +60453TIP3 H192966 4.535 0.334 13.370 -1.5418 -0.6524 -0.1593 +60453TIP3 H292967 4.648 0.250 13.314 0.3580 1.0770 0.9285 +60454TIP3 OH292968 4.304 0.506 12.929 0.6027 0.6832 0.0971 +60454TIP3 H192969 4.371 0.573 12.916 -0.2268 1.9016 1.7411 +60454TIP3 H292970 4.228 0.537 12.881 0.8240 -0.1301 -0.8173 +60455TIP3 OH292971 11.091 10.309 12.921 0.4241 0.1723 0.1801 +60455TIP3 H192972 11.086 10.325 13.016 -0.1983 -0.9661 0.3587 +60455TIP3 H292973 11.180 10.276 12.907 0.4792 0.2329 0.3794 +60456TIP3 OH292974 10.413 1.985 10.573 -0.1290 -0.2915 -0.3810 +60456TIP3 H192975 10.323 1.958 10.554 -0.4929 1.5365 -1.4732 +60456TIP3 H292976 10.466 1.908 10.553 -1.4972 -1.6866 1.1310 +60457TIP3 OH292977 2.142 10.782 14.304 0.1688 0.0404 -0.5456 +60457TIP3 H192978 2.164 10.875 14.294 -0.0466 0.2386 0.7068 +60457TIP3 H292979 2.116 10.773 14.395 2.1583 -1.6583 -0.0621 +60458TIP3 OH292980 6.640 9.532 13.105 0.0503 0.3399 0.1919 +60458TIP3 H192981 6.640 9.470 13.033 -0.4689 -0.7976 1.1495 +60458TIP3 H292982 6.703 9.600 13.078 0.1724 -0.2689 -1.1265 +60459TIP3 OH292983 7.148 3.081 22.764 0.1195 0.9962 -0.3762 +60459TIP3 H192984 7.240 3.077 22.789 0.1728 1.4868 -0.5000 +60459TIP3 H292985 7.131 3.173 22.748 -0.1789 0.8151 -1.1591 +60460TIP3 OH292986 11.061 4.101 15.206 0.8709 0.4824 0.0174 +60460TIP3 H192987 11.029 4.012 15.190 1.2680 0.5637 -1.3955 +60460TIP3 H292988 10.991 4.158 15.173 1.4978 0.6619 -1.0651 +60461TIP3 OH292989 6.436 2.710 9.668 0.2345 0.4594 -0.3712 +60461TIP3 H192990 6.400 2.760 9.741 -1.1838 -0.3509 -0.4751 +60461TIP3 H292991 6.494 2.646 9.710 0.0756 0.5435 -0.0134 +60462TIP3 OH292992 9.131 11.172 15.725 -0.4685 0.0154 -0.1402 +60462TIP3 H192993 9.078 11.093 15.726 -0.2430 -0.1566 -0.7727 +60462TIP3 H292994 9.099 11.221 15.649 -0.0619 0.1411 -0.2345 +60463TIP3 OH292995 7.782 8.235 14.555 -0.0074 0.5216 -0.2760 +60463TIP3 H192996 7.741 8.230 14.469 0.5664 1.5634 -0.6264 +60463TIP3 H292997 7.731 8.175 14.609 -0.5201 0.0272 -1.2789 +60464TIP3 OH292998 2.737 1.889 11.813 -0.6942 -0.1664 0.8321 +60464TIP3 H192999 2.724 1.795 11.820 1.3066 -0.8283 -2.3181 +60464TIP3 H293000 2.810 1.908 11.872 0.8002 -1.2360 -0.5556 +60465TIP3 OH293001 7.044 7.340 12.562 -0.0805 0.5564 -0.0074 +60465TIP3 H193002 7.052 7.413 12.623 -0.2252 0.6249 -0.0705 +60465TIP3 H293003 7.058 7.379 12.476 -1.5353 0.7780 -0.1731 +60466TIP3 OH293004 10.866 1.991 1.684 -0.2732 -0.0626 -0.3345 +60466TIP3 H193005 10.774 1.980 1.660 -0.6256 -1.9390 1.6471 +60466TIP3 H293006 10.880 2.086 1.679 -1.9244 0.1604 -1.8928 +60467TIP3 OH293007 5.793 10.865 21.761 -0.0890 0.1728 0.5210 +60467TIP3 H193008 5.810 10.836 21.850 0.7386 -0.2589 0.2313 +60467TIP3 H293009 5.755 10.789 21.718 -0.6655 0.4402 0.5520 +60468TIP3 OH293010 4.921 3.340 15.751 -0.0004 0.2749 -0.5147 +60468TIP3 H193011 4.983 3.291 15.696 1.8109 -0.7079 2.1850 +60468TIP3 H293012 4.838 3.335 15.704 1.7053 0.8052 -3.8536 +60469TIP3 OH293013 8.112 8.032 12.932 0.3104 -0.0721 0.2068 +60469TIP3 H193014 8.111 8.038 13.027 -0.5322 -0.4200 0.2224 +60469TIP3 H293015 8.145 7.944 12.914 -1.1187 -0.6386 0.2201 +60470TIP3 OH293016 5.651 7.989 13.343 0.4003 -0.4540 -0.0878 +60470TIP3 H193017 5.699 7.920 13.298 -0.9150 -0.6048 -1.3393 +60470TIP3 H293018 5.631 8.053 13.275 -0.7180 -0.1646 0.4868 +60471TIP3 OH293019 0.450 5.599 13.591 -0.0176 -0.4768 -0.2463 +60471TIP3 H193020 0.355 5.603 13.603 0.1184 0.2515 0.6721 +60471TIP3 H293021 0.484 5.579 13.678 0.7851 1.1407 -0.1529 +60472TIP3 OH293022 4.266 7.466 12.093 0.2138 0.1880 -0.1760 +60472TIP3 H193023 4.297 7.465 12.184 -0.7222 -0.7481 0.1552 +60472TIP3 H293024 4.243 7.375 12.075 0.8473 0.2765 -1.5257 +60473TIP3 OH293025 5.589 11.408 10.131 -0.5286 0.1366 -0.0039 +60473TIP3 H193026 5.532 11.339 10.098 -0.3139 -0.2769 0.4673 +60473TIP3 H293027 5.628 11.371 10.210 -0.8003 0.9809 0.5461 +60474TIP3 OH293028 9.396 6.491 23.539 0.2798 0.0642 0.1223 +60474TIP3 H193029 9.349 6.553 23.484 1.4488 -0.5695 -1.6913 +60474TIP3 H293030 9.345 6.410 23.534 0.2071 0.0976 0.2834 +60475TIP3 OH293031 0.452 5.624 8.922 0.0818 -0.2238 0.3754 +60475TIP3 H193032 0.475 5.613 9.015 0.2662 -1.6647 0.1820 +60475TIP3 H293033 0.395 5.701 8.921 -0.9669 -0.9267 1.8628 +60476TIP3 OH293034 7.877 0.434 3.740 0.0013 -0.3384 0.3109 +60476TIP3 H193035 7.875 0.530 3.745 -0.0943 -0.3112 -0.2423 +60476TIP3 H293036 7.802 0.411 3.686 0.1994 -0.7079 0.1900 +60477TIP3 OH293037 5.063 5.889 11.918 0.5756 -0.2986 -0.2349 +60477TIP3 H193038 5.132 5.953 11.937 0.3389 0.4415 -1.7211 +60477TIP3 H293039 5.016 5.925 11.843 -2.3774 -0.0838 1.5855 +60478TIP3 OH293040 10.261 1.850 12.002 -0.1495 -0.0122 0.3992 +60478TIP3 H193041 10.204 1.781 12.037 1.0913 -0.9423 0.6473 +60478TIP3 H293042 10.225 1.931 12.039 -2.2562 -0.3555 -0.7134 +60479TIP3 OH293043 7.133 5.871 10.738 -0.4054 -0.0561 0.5206 +60479TIP3 H193044 7.162 5.813 10.808 0.4398 1.5999 1.5957 +60479TIP3 H293045 7.211 5.885 10.684 -0.4746 0.4368 0.5401 +60480TIP3 OH293046 4.027 9.563 12.480 0.0486 -0.2097 0.2073 +60480TIP3 H193047 4.118 9.536 12.489 0.0279 -0.8505 -1.2274 +60480TIP3 H293048 4.018 9.638 12.538 1.0135 -1.2065 1.7278 +60481TIP3 OH293049 3.401 0.395 10.789 -0.2095 0.1351 -0.0445 +60481TIP3 H193050 3.377 0.461 10.853 1.3603 -0.3448 1.0965 +60481TIP3 H293051 3.346 0.320 10.809 -1.3904 0.7578 -0.8048 +60482TIP3 OH293052 1.076 5.303 1.762 0.1200 -0.1766 -0.0343 +60482TIP3 H193053 1.034 5.225 1.799 -1.4075 -0.0061 -1.2808 +60482TIP3 H293054 1.148 5.270 1.710 -0.1595 -0.7179 -0.0821 +60483TIP3 OH293055 5.819 9.894 8.386 0.2014 -0.1366 -0.1215 +60483TIP3 H193056 5.729 9.921 8.367 0.3470 0.3631 -0.1235 +60483TIP3 H293057 5.828 9.809 8.343 -0.4075 -0.4013 0.2576 +60484TIP3 OH293058 9.132 1.019 10.751 0.5552 0.0278 -0.2101 +60484TIP3 H193059 9.149 0.945 10.810 0.6722 -1.4117 -1.9435 +60484TIP3 H293060 9.218 1.042 10.717 0.2602 -0.7222 -1.5432 +60485TIP3 OH293061 9.661 0.411 11.970 -0.1529 -0.4230 -0.1818 +60485TIP3 H193062 9.727 0.360 11.923 0.4403 -1.3971 1.6295 +60485TIP3 H293063 9.707 0.491 11.995 -0.0057 -0.5894 0.0805 +60486TIP3 OH293064 5.658 9.548 9.739 0.0532 -0.0471 -0.1937 +60486TIP3 H193065 5.616 9.617 9.790 3.0846 1.1362 0.9399 +60486TIP3 H293066 5.743 9.585 9.715 1.1092 -2.7830 -1.0248 +60487TIP3 OH293067 7.446 10.636 14.770 0.0397 0.0158 -0.4279 +60487TIP3 H193068 7.356 10.626 14.802 0.2821 -0.5017 0.1115 +60487TIP3 H293069 7.443 10.607 14.679 -0.2339 -0.4739 -0.2615 +60488TIP3 OH293070 7.135 6.486 14.046 -0.0945 -0.9147 0.4312 +60488TIP3 H193071 7.047 6.488 14.009 0.8691 -0.8087 -2.0498 +60488TIP3 H293072 7.193 6.492 13.971 2.0780 0.9721 2.1136 +60489TIP3 OH293073 10.457 9.219 8.734 -0.3841 -0.4372 0.4194 +60489TIP3 H193074 10.520 9.287 8.709 -0.6587 -0.7215 -1.1455 +60489TIP3 H293075 10.486 9.141 8.686 -1.4702 -0.7722 0.2907 +60490TIP3 OH293076 3.084 0.276 1.224 -0.6357 0.1391 0.3386 +60490TIP3 H193077 3.007 0.272 1.168 -0.3572 -1.5692 0.0481 +60490TIP3 H293078 3.109 0.185 1.239 1.8091 0.6447 -0.2236 +60491TIP3 OH293079 2.256 1.642 8.669 0.0480 0.5726 -0.2367 +60491TIP3 H193080 2.212 1.674 8.590 -0.7124 2.5139 0.9199 +60491TIP3 H293081 2.240 1.709 8.735 0.0718 -1.2991 1.7996 +60492TIP3 OH293082 3.321 10.381 9.050 -0.5987 -1.1664 0.9323 +60492TIP3 H193083 3.278 10.296 9.050 -0.3734 -1.2859 -0.1509 +60492TIP3 H293084 3.414 10.361 9.056 -0.5241 -1.0116 0.3364 +60493TIP3 OH293085 11.022 11.626 15.305 0.3070 -0.1276 0.0376 +60493TIP3 H193086 11.050 11.600 15.392 -0.2009 -1.9119 -0.2973 +60493TIP3 H293087 10.952 11.564 15.282 -2.6314 2.8620 0.0532 +60494TIP3 OH293088 4.659 5.873 1.443 0.4318 0.1465 0.3677 +60494TIP3 H193089 4.584 5.847 1.390 1.4283 -2.0037 -0.1062 +60494TIP3 H293090 4.723 5.906 1.380 0.6863 -0.0466 0.5217 +60495TIP3 OH293091 1.553 5.464 12.697 0.3496 -0.3745 -0.7367 +60495TIP3 H193092 1.468 5.496 12.726 -0.0415 -1.3772 -0.7395 +60495TIP3 H293093 1.611 5.540 12.703 -0.4308 0.1942 -0.2776 +60496TIP3 OH293094 6.402 8.482 8.184 -0.1096 0.0556 -0.3419 +60496TIP3 H193095 6.432 8.460 8.096 -1.7083 -0.7828 -0.7146 +60496TIP3 H293096 6.444 8.566 8.203 -0.9569 1.0951 -2.5868 +60497TIP3 OH293097 6.770 4.884 11.021 0.3367 -0.5426 -0.1725 +60497TIP3 H193098 6.828 4.939 10.969 -0.1509 -0.5041 -0.6992 +60497TIP3 H293099 6.811 4.879 11.107 0.2046 0.9461 -0.0010 +60498TIP3 OH293100 1.231 10.934 1.964 -0.2850 0.3075 -0.1655 +60498TIP3 H193101 1.146 10.891 1.973 -0.4782 0.5408 -0.7921 +60498TIP3 H293102 1.279 10.909 2.043 -1.5470 1.5801 1.0744 +60499TIP3 OH293103 10.528 9.420 13.122 -0.5707 -0.7727 -0.1075 +60499TIP3 H193104 10.616 9.455 13.133 -0.9619 -0.1245 1.2915 +60499TIP3 H293105 10.489 9.425 13.210 -1.8749 -1.3829 -0.6147 +60500TIP3 OH293106 10.686 11.484 12.005 -0.4887 0.4487 0.0097 +60500TIP3 H193107 10.662 11.569 12.043 -0.3656 0.0398 1.0296 +60500TIP3 H293108 10.727 11.436 12.076 -0.7910 -0.5748 -0.4819 +60501TIP3 OH293109 11.103 2.614 14.026 -0.5684 -0.4401 0.5481 +60501TIP3 H193110 11.129 2.703 14.052 -2.2941 0.5973 -0.9951 +60501TIP3 H293111 11.066 2.625 13.938 0.9053 -3.0234 -0.4877 +60502TIP3 OH293112 3.483 9.799 9.101 -0.0743 0.6688 -0.5515 +60502TIP3 H193113 3.554 9.839 9.049 0.7565 -0.3992 -0.2703 +60502TIP3 H293114 3.414 9.866 9.102 1.4265 2.2992 0.2636 +60503TIP3 OH293115 11.217 10.174 1.996 -0.6074 -0.1091 0.2275 +60503TIP3 H193116 11.311 10.185 2.003 -0.4606 -0.0369 -1.4545 +60503TIP3 H293117 11.205 10.114 1.923 -1.8714 0.2885 0.0771 +60504TIP3 OH293118 7.138 2.191 8.573 0.1038 -0.0339 -0.2987 +60504TIP3 H193119 7.050 2.206 8.539 -0.0770 0.2991 0.3165 +60504TIP3 H293120 7.155 2.266 8.630 0.2497 -0.7853 0.6647 +60505TIP3 OH293121 11.206 4.939 9.795 -0.6560 0.1181 0.5799 +60505TIP3 H193122 11.297 4.915 9.812 -0.1658 1.8561 0.5633 +60505TIP3 H293123 11.158 4.900 9.868 0.3285 0.5316 1.4914 +60506TIP3 OH293124 9.691 0.272 13.639 0.0847 -0.6044 0.1377 +60506TIP3 H193125 9.609 0.238 13.604 -1.7931 1.6707 1.9556 +60506TIP3 H293126 9.742 0.296 13.561 -1.9733 0.0794 -1.0772 +60507TIP3 OH293127 3.934 5.714 8.901 -0.1646 -0.2441 0.0395 +60507TIP3 H193128 3.877 5.789 8.922 -0.8621 -1.1142 1.4163 +60507TIP3 H293129 4.023 5.750 8.905 -0.5034 0.6051 0.2876 +60508TIP3 OH293130 3.393 5.238 20.727 0.6812 -0.4828 -0.2453 +60508TIP3 H193131 3.336 5.305 20.764 0.0973 -1.2663 0.3157 +60508TIP3 H293132 3.480 5.259 20.761 0.5628 0.1890 -0.3559 +60509TIP3 OH293133 0.467 8.715 15.536 -0.5868 -0.0659 -0.1539 +60509TIP3 H193134 0.535 8.728 15.603 -0.3481 0.8596 -0.5507 +60509TIP3 H293135 0.418 8.639 15.566 1.7011 -1.9044 -0.7356 +60510TIP3 OH293136 8.176 8.263 1.651 0.9387 0.1306 0.7539 +60510TIP3 H193137 8.180 8.218 1.566 0.5783 0.0267 0.7893 +60510TIP3 H293138 8.181 8.356 1.630 0.6207 0.1147 0.5995 +60511TIP3 OH293139 6.188 9.703 13.094 -0.2257 0.0377 -0.2574 +60511TIP3 H193140 6.284 9.700 13.093 -0.1987 0.1873 0.9419 +60511TIP3 H293141 6.167 9.789 13.131 -0.7782 -1.1257 2.3454 +60512TIP3 OH293142 8.101 10.990 16.102 0.2144 0.2370 0.1484 +60512TIP3 H193143 8.162 11.063 16.093 -0.4659 0.8604 0.4435 +60512TIP3 H293144 8.034 11.006 16.036 -1.0978 1.0899 1.6078 +60513TIP3 OH293145 10.324 1.936 14.892 0.0052 -0.2315 0.5227 +60513TIP3 H193146 10.279 1.935 14.976 0.2954 2.8152 0.8075 +60513TIP3 H293147 10.284 1.865 14.842 -4.1380 1.3372 1.2582 +60514TIP3 OH293148 5.814 9.824 1.341 -0.2752 0.1497 0.0058 +60514TIP3 H193149 5.906 9.840 1.364 -0.7364 0.2743 1.9640 +60514TIP3 H293150 5.795 9.890 1.274 0.9244 0.4542 -0.0691 +60515TIP3 OH293151 1.558 5.224 20.056 -0.2268 0.5615 -0.8802 +60515TIP3 H193152 1.496 5.259 20.120 1.0908 1.0319 0.1549 +60515TIP3 H293153 1.564 5.131 20.077 -1.6585 0.1951 -1.9205 +60516TIP3 OH293154 0.428 5.301 11.412 -0.3746 -0.1494 -0.1076 +60516TIP3 H193155 0.492 5.361 11.451 -0.9098 -0.5324 1.3839 +60516TIP3 H293156 0.455 5.215 11.441 -0.8565 -0.4394 -0.5004 +60517TIP3 OH293157 8.319 5.313 12.832 -0.9931 0.0474 -0.1298 +60517TIP3 H193158 8.351 5.233 12.789 1.8491 1.3408 -0.6502 +60517TIP3 H293159 8.325 5.293 12.925 0.8440 -0.0381 -0.2197 +60518TIP3 OH293160 2.446 8.012 22.749 -0.2471 -0.1932 0.7451 +60518TIP3 H193161 2.422 8.096 22.710 0.5130 -0.3840 -0.1715 +60518TIP3 H293162 2.532 8.027 22.788 -0.2178 -0.4776 0.7913 +60519TIP3 OH293163 6.488 9.047 12.770 -0.3157 -0.0812 -0.1311 +60519TIP3 H193164 6.506 8.954 12.772 -0.8005 -0.1859 -0.4320 +60519TIP3 H293165 6.491 9.074 12.862 1.1169 -0.1247 -0.1476 +60520TIP3 OH293166 8.825 0.499 16.269 0.4248 -0.1374 -0.0138 +60520TIP3 H193167 8.808 0.542 16.185 -2.0764 -1.0763 -0.0747 +60520TIP3 H293168 8.759 0.535 16.328 -0.2143 -2.1328 0.5526 +60521TIP3 OH293169 3.190 3.548 10.479 -0.0872 -0.1406 0.6276 +60521TIP3 H193170 3.212 3.490 10.406 -1.2629 -1.0504 0.9573 +60521TIP3 H293171 3.232 3.507 10.555 -0.9155 -0.5764 0.8613 +60522TIP3 OH293172 6.307 3.768 8.777 0.0471 0.1491 -0.3726 +60522TIP3 H193173 6.403 3.769 8.779 0.1933 -1.2667 4.0388 +60522TIP3 H293174 6.284 3.676 8.770 -0.8263 0.1412 1.9660 +60523TIP3 OH293175 4.183 7.664 20.722 -0.1341 -0.5959 0.1850 +60523TIP3 H193176 4.277 7.661 20.706 0.2970 -0.4790 2.3986 +60523TIP3 H293177 4.159 7.755 20.709 -0.2316 -0.8468 -1.6417 +60524TIP3 OH293178 0.971 4.115 12.462 -0.1234 0.0386 -0.2020 +60524TIP3 H193179 1.028 4.058 12.412 -2.5316 -1.0845 -1.8936 +60524TIP3 H293180 0.976 4.200 12.417 -0.0423 -0.1546 -0.5582 +60525TIP3 OH293181 11.649 0.654 8.353 -0.2817 -0.0838 -0.5843 +60525TIP3 H193182 11.674 0.640 8.261 0.1054 -2.0497 -0.2159 +60525TIP3 H293183 11.721 0.616 8.403 -0.4609 1.0201 0.5684 +60526TIP3 OH293184 3.669 5.961 20.506 -0.1350 0.0576 -0.0819 +60526TIP3 H193185 3.759 5.964 20.472 0.7827 -1.0786 2.0634 +60526TIP3 H293186 3.650 6.052 20.528 -0.7387 0.8378 -3.3168 +60527TIP3 OH293187 11.514 9.132 2.337 -0.1576 -0.1621 -0.0462 +60527TIP3 H193188 11.490 9.043 2.312 -0.7225 -0.3866 1.2166 +60527TIP3 H293189 11.535 9.175 2.254 1.1138 -1.7305 -0.5911 +60528TIP3 OH293190 9.868 0.095 9.226 -0.4257 0.4229 -0.4614 +60528TIP3 H193191 9.960 0.094 9.255 -1.3278 1.1522 2.8048 +60528TIP3 H293192 9.861 0.174 9.173 0.3919 1.5315 1.0257 +60529TIP3 OH293193 8.434 6.874 10.581 -0.0109 -0.1104 0.1440 +60529TIP3 H193194 8.426 6.846 10.490 -0.1605 -2.0665 0.7028 +60529TIP3 H293195 8.344 6.876 10.613 0.0743 0.0515 0.3763 +60530TIP3 OH293196 11.292 8.702 11.569 0.4532 -0.3840 0.0952 +60530TIP3 H193197 11.225 8.764 11.598 -2.1813 -1.2396 -3.4801 +60530TIP3 H293198 11.348 8.753 11.510 1.0049 -0.4122 0.5893 +60531TIP3 OH293199 1.676 11.560 10.868 0.2862 0.1676 -0.0384 +60531TIP3 H193200 1.650 11.516 10.949 0.7373 1.2094 0.7025 +60531TIP3 H293201 1.606 11.624 10.852 -0.7912 -1.3003 -1.5534 +60532TIP3 OH293202 2.036 9.001 15.342 0.0568 0.1525 0.5937 +60532TIP3 H193203 2.054 9.019 15.250 1.4155 -3.4620 -0.0031 +60532TIP3 H293204 1.945 9.028 15.354 -0.4193 -0.0100 -2.0555 +60533TIP3 OH293205 0.406 1.014 0.136 0.5346 -0.1493 0.0031 +60533TIP3 H193206 0.322 0.975 0.162 0.3222 -0.1013 -0.5926 +60533TIP3 H293207 0.438 0.957 0.067 -0.2496 1.2449 -1.5752 +60534TIP3 OH293208 6.103 6.969 15.770 0.1569 -0.7170 -0.1072 +60534TIP3 H193209 6.052 6.998 15.695 0.5977 -0.0794 -0.1676 +60534TIP3 H293210 6.177 7.030 15.774 0.0157 -0.6012 0.9843 +60535TIP3 OH293211 0.873 8.322 20.995 0.0894 0.8205 -0.2779 +60535TIP3 H193212 0.824 8.284 20.922 -0.2589 0.4647 0.1324 +60535TIP3 H293213 0.870 8.417 20.979 -2.4921 1.0102 0.7726 +60536TIP3 OH293214 10.491 2.609 13.438 -0.3934 -0.0814 0.3584 +60536TIP3 H193215 10.514 2.669 13.367 -2.6203 -0.1439 -0.4908 +60536TIP3 H293216 10.495 2.522 13.400 -0.9418 -0.1673 0.4825 +60537TIP3 OH293217 8.133 2.329 21.234 -0.3269 -0.3471 0.7897 +60537TIP3 H193218 8.042 2.325 21.204 0.1066 -1.0887 -0.5026 +60537TIP3 H293219 8.128 2.313 21.328 -1.6031 0.5162 0.8919 +60538TIP3 OH293220 7.946 8.643 11.678 0.0696 0.7625 0.1663 +60538TIP3 H193221 7.856 8.639 11.646 0.1587 -0.7320 0.0078 +60538TIP3 H293222 7.969 8.735 11.675 -1.9850 1.3866 1.7088 +60539TIP3 OH293223 9.902 0.639 12.769 -0.6430 0.5155 -0.0039 +60539TIP3 H193224 9.849 0.635 12.689 0.3766 0.8509 -0.7199 +60539TIP3 H293225 9.992 0.641 12.738 -0.2542 2.4837 1.0725 +60540TIP3 OH293226 4.575 3.859 9.688 0.6397 0.6677 -0.2937 +60540TIP3 H193227 4.482 3.853 9.663 0.5421 1.5558 -0.1776 +60540TIP3 H293228 4.587 3.787 9.750 -0.9103 2.6190 2.5063 +60541TIP3 OH293229 1.173 8.921 2.974 0.0725 0.1221 0.5052 +60541TIP3 H193230 1.109 8.989 2.950 1.6210 0.8347 -1.9134 +60541TIP3 H293231 1.256 8.966 2.980 0.9128 -1.3348 0.3548 +60542TIP3 OH293232 4.597 2.838 12.221 -0.1006 -0.3325 -0.2308 +60542TIP3 H193233 4.578 2.818 12.312 2.4794 -0.5777 0.3282 +60542TIP3 H293234 4.537 2.909 12.199 -1.1219 -0.6205 1.4817 +60543TIP3 OH293235 4.967 9.477 21.851 0.3418 0.4850 0.3162 +60543TIP3 H193236 5.005 9.389 21.851 1.0320 0.7778 -0.4099 +60543TIP3 H293237 4.879 9.464 21.888 1.1667 -0.1778 2.1656 +60544TIP3 OH293238 8.930 0.170 13.825 0.4443 -0.6933 -0.1496 +60544TIP3 H193239 8.989 0.237 13.792 -1.3534 0.5842 -0.8847 +60544TIP3 H293240 8.926 0.105 13.755 -1.0338 0.5285 -1.2412 +60545TIP3 OH293241 0.561 5.506 4.133 -0.4171 -0.1544 -0.3395 +60545TIP3 H193242 0.477 5.460 4.141 -0.3773 -0.0706 0.7999 +60545TIP3 H293243 0.537 5.597 4.116 -0.5520 -0.1975 -0.3810 +60546TIP3 OH293244 10.101 10.634 8.770 0.0557 0.0097 -0.4606 +60546TIP3 H193245 10.035 10.668 8.831 1.0429 1.4949 -0.1529 +60546TIP3 H293246 10.185 10.658 8.811 0.7920 -1.5735 -0.9826 +60547TIP3 OH293247 6.105 3.773 9.878 0.4162 0.7296 0.1048 +60547TIP3 H193248 6.098 3.713 9.952 2.4214 -0.0592 -0.2927 +60547TIP3 H293249 6.014 3.791 9.853 -0.4445 -4.1035 -1.3230 +60548TIP3 OH293250 11.215 11.501 10.823 -0.3004 0.0461 0.2936 +60548TIP3 H193251 11.126 11.472 10.805 -0.1763 0.9020 -2.0867 +60548TIP3 H293252 11.205 11.579 10.878 -0.9728 -0.2115 0.5438 +60549TIP3 OH293253 4.481 4.605 14.509 0.1417 -0.9818 -0.5581 +60549TIP3 H193254 4.576 4.610 14.503 0.1266 -1.5090 -1.3344 +60549TIP3 H293255 4.457 4.680 14.564 1.0756 -1.4967 0.5782 +60550TIP3 OH293256 5.062 2.470 10.104 -0.1269 -0.0156 0.1668 +60550TIP3 H193257 5.095 2.403 10.164 -3.5270 -0.7567 1.4270 +60550TIP3 H293258 5.134 2.484 10.042 0.9818 -4.5220 0.0622 +60551TIP3 OH293259 10.187 9.498 9.002 0.2982 -1.0367 0.3218 +60551TIP3 H193260 10.172 9.416 8.956 1.0393 -0.9027 -0.1632 +60551TIP3 H293261 10.270 9.531 8.968 -0.3520 0.3050 -0.0674 +60552TIP3 OH293262 5.070 8.547 14.725 -0.0998 -0.4826 -0.0007 +60552TIP3 H193263 5.082 8.469 14.671 -0.4176 0.2058 -1.0965 +60552TIP3 H293264 4.992 8.528 14.777 0.0328 -1.0339 0.0056 +60553TIP3 OH293265 8.927 4.294 11.331 -0.0948 0.0230 0.0639 +60553TIP3 H193266 8.882 4.276 11.413 -1.1404 1.0170 -0.2652 +60553TIP3 H293267 8.959 4.209 11.302 -1.6137 -0.7098 0.4208 +60554TIP3 OH293268 11.381 8.231 8.585 -0.5989 0.6307 0.3629 +60554TIP3 H193269 11.443 8.229 8.512 1.0104 -1.4964 1.6646 +60554TIP3 H293270 11.436 8.247 8.662 -1.4301 -2.3397 1.6836 +60555TIP3 OH293271 8.813 4.717 9.240 0.2141 -0.4478 -0.3167 +60555TIP3 H193272 8.733 4.769 9.234 0.8931 0.8074 0.8628 +60555TIP3 H293273 8.847 4.736 9.328 0.6327 -2.7052 0.0548 +60556TIP3 OH293274 10.636 7.350 11.006 -0.5352 -0.2657 0.1918 +60556TIP3 H193275 10.690 7.419 10.968 0.1552 -0.5383 0.6472 +60556TIP3 H293276 10.696 7.276 11.018 -1.3546 -1.0897 -0.6598 +60557TIP3 OH293277 10.437 3.096 8.304 -0.3537 0.3373 0.7148 +60557TIP3 H193278 10.410 3.077 8.214 0.7813 -1.2315 0.6559 +60557TIP3 H293279 10.375 3.046 8.358 0.4019 -0.6490 0.6954 +60558TIP3 OH293280 10.439 0.892 10.876 0.3361 0.2006 0.6363 +60558TIP3 H193281 10.524 0.855 10.901 0.2131 0.1168 0.9411 +60558TIP3 H293282 10.448 0.913 10.783 -0.0885 -2.0778 0.0204 +60559TIP3 OH293283 1.951 9.740 0.944 0.5181 0.4762 0.3265 +60559TIP3 H193284 1.899 9.698 0.875 0.1949 0.3447 0.6508 +60559TIP3 H293285 2.008 9.801 0.896 2.4130 -1.6833 -0.3724 +60560TIP3 OH293286 6.187 5.215 19.386 -0.2744 0.1981 -0.2860 +60560TIP3 H193287 6.106 5.241 19.429 0.7031 2.4078 0.3406 +60560TIP3 H293288 6.251 5.211 19.456 0.2044 -1.5038 -0.7771 +60561TIP3 OH293289 2.240 1.679 13.172 -1.2213 0.1170 -0.9159 +60561TIP3 H193290 2.319 1.715 13.212 -0.9335 -1.4069 -0.0080 +60561TIP3 H293291 2.168 1.727 13.214 -0.8596 -0.3580 0.2765 +60562TIP3 OH293292 8.425 7.641 11.456 0.2256 0.3650 0.1971 +60562TIP3 H193293 8.496 7.702 11.438 -0.7514 1.7335 0.7544 +60562TIP3 H293294 8.370 7.644 11.378 1.9248 -2.4999 -1.2510 +60563TIP3 OH293295 0.344 5.877 11.648 -0.2573 0.0728 0.3820 +60563TIP3 H193296 0.340 5.784 11.629 1.1767 0.1270 -0.2329 +60563TIP3 H293297 0.266 5.913 11.606 0.4310 -0.4990 -1.4687 +60564TIP3 OH293298 3.517 10.297 7.819 -0.0444 0.2117 0.0460 +60564TIP3 H193299 3.432 10.338 7.840 -0.4446 -0.2527 -0.6192 +60564TIP3 H293300 3.529 10.230 7.887 -0.1568 0.3498 0.2034 +60565TIP3 OH293301 10.510 6.787 9.383 0.2269 -0.0145 -0.2991 +60565TIP3 H193302 10.472 6.858 9.332 -1.0398 -0.6583 -0.2937 +60565TIP3 H293303 10.437 6.727 9.399 0.6889 -0.0888 1.8502 +60566TIP3 OH293304 4.789 10.331 9.467 0.3264 -0.2198 -0.5854 +60566TIP3 H193305 4.868 10.373 9.432 0.1466 -0.4888 -1.3416 +60566TIP3 H293306 4.717 10.382 9.431 0.1647 0.4106 0.6175 +60567TIP3 OH293307 11.136 10.828 14.735 -0.3256 -0.6014 -0.2954 +60567TIP3 H193308 11.197 10.864 14.670 -0.7969 0.8978 0.0582 +60567TIP3 H293309 11.051 10.829 14.691 -0.7662 1.0056 0.4838 +60568TIP3 OH293310 9.964 0.243 15.005 0.6259 0.0807 -0.3771 +60568TIP3 H193311 10.005 0.218 14.922 -0.7462 1.2289 -1.4391 +60568TIP3 H293312 9.905 0.170 15.026 -0.2565 0.5161 -1.2873 +60569TIP3 OH293313 9.273 2.839 14.944 0.2938 0.5842 0.0565 +60569TIP3 H193314 9.302 2.814 14.856 -0.2007 2.2520 -0.6310 +60569TIP3 H293315 9.319 2.921 14.962 0.4640 0.2227 1.4241 +60570TIP3 OH293316 9.059 6.857 0.930 0.2304 0.4244 0.0488 +60570TIP3 H193317 9.061 6.819 1.018 -0.4723 0.0795 -0.0811 +60570TIP3 H293318 9.057 6.782 0.871 0.2686 0.6583 -0.2541 +60571TIP3 OH293319 5.142 8.345 21.254 -0.4952 -0.4748 0.0657 +60571TIP3 H193320 5.088 8.416 21.290 -2.6641 -2.3178 0.6832 +60571TIP3 H293321 5.187 8.308 21.329 3.3204 2.1299 -0.6204 +60572TIP3 OH293322 4.407 9.805 12.707 -0.7217 -0.1070 -0.3616 +60572TIP3 H193323 4.402 9.782 12.800 -1.6995 0.3898 -0.2798 +60572TIP3 H293324 4.316 9.802 12.677 -0.5263 0.6964 -1.0628 +60573TIP3 OH293325 5.079 9.452 13.306 0.1184 0.1960 -0.6520 +60573TIP3 H193326 5.043 9.540 13.293 0.6492 0.3286 -1.2974 +60573TIP3 H293327 5.099 9.421 13.218 0.9467 -0.1400 -0.3602 +60574TIP3 OH293328 4.447 11.045 8.866 0.0693 -0.3875 0.2054 +60574TIP3 H193329 4.537 11.046 8.834 0.2892 2.7501 0.5479 +60574TIP3 H293330 4.454 11.063 8.960 -0.8827 -1.5399 0.5163 +60575TIP3 OH293331 2.236 6.051 11.633 -0.0599 0.2772 -0.4432 +60575TIP3 H193332 2.277 6.056 11.547 -0.4106 0.3805 -0.6079 +60575TIP3 H293333 2.143 6.065 11.616 -0.4173 -1.6985 -0.2868 +60576TIP3 OH293334 4.409 2.362 2.025 0.0360 -0.1101 -0.3468 +60576TIP3 H193335 4.426 2.272 2.052 -0.7612 -0.3745 -0.6971 +60576TIP3 H293336 4.346 2.395 2.089 1.3724 0.6880 0.6290 +60577TIP3 OH293337 4.494 6.549 11.590 0.7984 -0.2346 -0.4305 +60577TIP3 H193338 4.519 6.551 11.682 1.7074 2.5294 -0.6304 +60577TIP3 H293339 4.507 6.458 11.563 1.0653 -0.9871 1.9889 +60578TIP3 OH293340 8.494 11.122 12.525 0.3896 -0.4283 0.4376 +60578TIP3 H193341 8.436 11.052 12.495 0.7765 -0.9939 0.9816 +60578TIP3 H293342 8.440 11.173 12.586 -0.0454 0.0550 -0.3352 +60579TIP3 OH293343 5.170 3.432 11.821 -0.1766 -0.3959 0.1554 +60579TIP3 H193344 5.175 3.482 11.740 -1.1003 -0.1097 0.2666 +60579TIP3 H293345 5.176 3.498 11.891 -0.6828 -0.4992 0.3055 +60580TIP3 OH293346 5.192 6.736 13.624 -0.0532 -0.6609 0.2977 +60580TIP3 H193347 5.283 6.739 13.595 -0.0487 0.3522 0.3759 +60580TIP3 H293348 5.177 6.822 13.663 -1.6041 -0.1106 -1.3983 +60581TIP3 OH293349 8.226 6.706 11.340 -0.5707 0.0022 -0.2948 +60581TIP3 H193350 8.220 6.724 11.433 0.0837 -0.5959 -0.1261 +60581TIP3 H293351 8.305 6.652 11.331 0.4612 1.5844 -1.4199 +60582TIP3 OH293352 0.458 6.058 13.589 -0.3069 -0.8198 -0.2811 +60582TIP3 H193353 0.553 6.047 13.596 -0.3190 -0.8719 -0.1995 +60582TIP3 H293354 0.445 6.153 13.586 -0.3372 -0.7742 0.9718 +60583TIP3 OH293355 1.464 8.760 11.216 -0.4171 -0.0628 0.0127 +60583TIP3 H193356 1.406 8.709 11.160 -0.6075 0.0496 0.1072 +60583TIP3 H293357 1.530 8.795 11.157 -0.5703 -0.0117 -0.1279 +60584TIP3 OH293358 7.515 5.388 8.852 0.0388 0.5287 0.5167 +60584TIP3 H193359 7.464 5.404 8.773 2.1501 -2.7272 -1.7619 +60584TIP3 H293360 7.464 5.323 8.900 0.5035 -0.3324 -0.1364 +60585TIP3 OH293361 10.738 10.532 16.396 -0.2741 -0.4524 0.4300 +60585TIP3 H193362 10.747 10.587 16.474 -0.7645 2.2136 -1.2700 +60585TIP3 H293363 10.643 10.524 16.383 -0.1936 -0.3891 -0.2220 +60586TIP3 OH293364 2.731 11.605 22.170 -0.2120 -0.1892 0.3165 +60586TIP3 H193365 2.821 11.577 22.188 0.7883 2.5758 0.2165 +60586TIP3 H293366 2.731 11.623 22.076 -1.4943 -2.0012 -0.0691 +60587TIP3 OH293367 3.364 2.060 11.586 0.6622 -0.1287 0.0237 +60587TIP3 H193368 3.337 1.986 11.532 -1.2736 0.2722 0.3557 +60587TIP3 H293369 3.329 2.041 11.673 1.3108 0.5480 0.4501 +60588TIP3 OH293370 10.232 11.364 14.466 0.2958 0.1834 -0.3888 +60588TIP3 H193371 10.290 11.389 14.394 2.3214 0.4404 1.2532 +60588TIP3 H293372 10.146 11.398 14.440 1.2309 1.4116 -2.0829 +60589TIP3 OH293373 6.297 10.016 14.927 0.1706 0.2370 0.4418 +60589TIP3 H193374 6.323 10.075 14.999 1.5081 -0.8188 0.8631 +60589TIP3 H293375 6.368 10.024 14.863 -1.1301 1.3748 -0.9610 +60590TIP3 OH293376 11.105 7.719 12.064 -0.6461 -0.0775 0.3250 +60590TIP3 H193377 11.145 7.779 12.003 0.2839 -0.8225 0.1783 +60590TIP3 H293378 11.145 7.634 12.045 -0.1551 -0.2844 2.1067 +60591TIP3 OH293379 9.669 0.026 9.396 -0.2578 0.2312 0.6625 +60591TIP3 H193380 9.735 0.067 9.342 1.0220 -0.1009 1.9091 +60591TIP3 H293381 9.667 -0.065 9.367 -1.0711 0.5096 -0.1980 +60592TIP3 OH293382 4.213 9.087 11.292 -0.0006 0.1983 0.7326 +60592TIP3 H193383 4.144 9.064 11.355 -1.7071 0.8837 -0.8067 +60592TIP3 H293384 4.208 9.182 11.283 -0.3670 0.0505 -1.0187 +60593TIP3 OH293385 8.831 7.722 13.546 0.2607 -0.1355 -0.4906 +60593TIP3 H193386 8.825 7.628 13.563 0.3792 0.3933 3.2958 +60593TIP3 H293387 8.772 7.762 13.610 2.3139 2.4672 -0.0247 +60594TIP3 OH293388 5.284 0.969 11.531 0.3575 0.3112 -0.0264 +60594TIP3 H193389 5.304 1.057 11.564 2.1171 0.6975 -1.9490 +60594TIP3 H293390 5.366 0.921 11.542 0.1642 -0.3354 -1.2954 +60595TIP3 OH293391 0.986 10.476 10.571 0.0412 -0.3337 -0.0819 +60595TIP3 H193392 1.004 10.387 10.602 -1.2383 -0.4558 0.3828 +60595TIP3 H293393 0.952 10.522 10.648 1.0651 0.6970 -0.2145 +60596TIP3 OH293394 4.221 10.189 10.366 -0.4952 -0.5720 0.0969 +60596TIP3 H193395 4.267 10.264 10.403 -0.0923 -1.0937 0.6685 +60596TIP3 H293396 4.264 10.113 10.404 -2.0013 -1.0763 0.8656 +60597TIP3 OH293397 3.964 1.742 8.886 -0.2698 0.0106 0.0482 +60597TIP3 H193398 3.948 1.736 8.981 0.4228 -1.3430 0.0925 +60597TIP3 H293399 3.898 1.685 8.848 -0.6233 0.6482 -0.3143 +60598TIP3 OH293400 1.183 7.536 9.098 -0.2594 0.1284 -0.1120 +60598TIP3 H193401 1.192 7.555 9.191 0.4460 1.3784 -0.4061 +60598TIP3 H293402 1.259 7.578 9.057 0.3838 -1.8496 -1.0803 +60599TIP3 OH293403 5.880 1.509 10.000 0.4767 0.1545 -0.3166 +60599TIP3 H193404 5.803 1.463 10.035 0.8424 0.8197 1.4892 +60599TIP3 H293405 5.849 1.549 9.919 -1.4725 1.3996 0.9504 +60600TIP3 OH293406 0.299 1.619 15.623 0.1259 0.0578 0.5845 +60600TIP3 H193407 0.224 1.623 15.564 -0.2012 -1.3183 0.8881 +60600TIP3 H293408 0.271 1.668 15.701 0.9140 2.7455 -0.7114 +60601TIP3 OH293409 7.008 4.710 11.940 -0.3582 0.4125 -0.0321 +60601TIP3 H193410 7.039 4.801 11.943 0.2100 0.1928 1.4784 +60601TIP3 H293411 6.919 4.714 11.975 0.1425 0.2261 1.3166 +60602TIP3 OH293412 9.187 10.293 12.844 0.0341 0.1728 -0.0628 +60602TIP3 H193413 9.273 10.332 12.833 -0.6191 1.1892 -1.9380 +60602TIP3 H293414 9.204 10.199 12.853 1.2999 0.2998 -0.8912 +60603TIP3 OH293415 3.222 3.555 13.961 0.1735 0.2731 0.4846 +60603TIP3 H193416 3.271 3.473 13.975 -0.5991 -0.1888 0.5278 +60603TIP3 H293417 3.142 3.544 14.011 0.1714 1.1717 0.6916 +60604TIP3 OH293418 2.040 3.805 9.484 0.2810 0.6772 -0.0541 +60604TIP3 H193419 2.102 3.790 9.555 -1.1986 -0.2496 1.0952 +60604TIP3 H293420 2.047 3.726 9.430 -0.0234 0.4981 0.1695 +60605TIP3 OH293421 3.459 10.895 8.080 -0.4388 0.2505 -0.1106 +60605TIP3 H193422 3.374 10.910 8.038 0.2740 -0.3951 -1.8413 +60605TIP3 H293423 3.519 10.952 8.034 0.2855 -0.0947 0.3920 +60606TIP3 OH293424 8.310 8.578 13.907 -0.2530 -0.4797 0.4804 +60606TIP3 H193425 8.325 8.626 13.989 0.5466 0.0800 0.0203 +60606TIP3 H293426 8.370 8.504 13.911 -2.2816 -2.1874 1.7120 +60607TIP3 OH293427 6.167 7.736 0.442 -0.5095 -0.5324 0.4703 +60607TIP3 H193428 6.082 7.779 0.446 0.5086 1.6968 -0.4521 +60607TIP3 H293429 6.217 7.786 0.378 1.7988 -1.2318 1.6136 +60608TIP3 OH293430 3.795 9.149 14.778 0.2299 0.1869 0.3318 +60608TIP3 H193431 3.755 9.233 14.800 -0.5630 -0.2477 0.6147 +60608TIP3 H293432 3.736 9.084 14.817 0.0165 -0.5498 -1.1311 +60609TIP3 OH293433 0.081 1.941 7.461 -0.7663 0.0803 -0.2464 +60609TIP3 H193434 0.045 1.868 7.410 -2.9756 1.0270 -0.1563 +60609TIP3 H293435 0.172 1.916 7.478 -1.2840 -2.3807 -0.6959 +60610TIP3 OH293436 1.756 4.113 11.141 0.3525 0.0526 -0.2376 +60610TIP3 H193437 1.666 4.138 11.119 0.3988 0.4519 0.0162 +60610TIP3 H293438 1.793 4.190 11.185 0.5553 -0.4039 0.4149 +60611TIP3 OH293439 4.915 2.520 9.852 -0.3286 -0.8731 0.0603 +60611TIP3 H193440 4.979 2.527 9.781 -1.4472 0.3009 -0.8861 +60611TIP3 H293441 4.956 2.563 9.927 0.1494 -0.4946 -0.4142 +60612TIP3 OH293442 8.558 2.189 3.263 -0.1486 -0.0095 0.1787 +60612TIP3 H193443 8.478 2.241 3.268 -0.2791 -0.3407 2.2647 +60612TIP3 H293444 8.581 2.190 3.170 -2.2055 0.6246 -0.3829 +60613TIP3 OH293445 7.853 5.699 10.441 -0.0839 -0.2909 -0.5656 +60613TIP3 H193446 7.836 5.699 10.535 0.9716 -0.4467 -0.3639 +60613TIP3 H293447 7.904 5.619 10.426 0.1059 -0.0587 -1.1972 +60614TIP3 OH293448 6.266 1.952 1.278 0.0585 -0.3524 0.5433 +60614TIP3 H193449 6.192 1.926 1.225 -0.8286 -0.6108 1.8617 +60614TIP3 H293450 6.232 1.955 1.368 0.6634 3.0310 0.8240 +60615TIP3 OH293451 2.092 11.010 8.325 -0.2809 0.4005 0.1663 +60615TIP3 H193452 2.146 10.964 8.390 -0.2978 1.7606 1.2003 +60615TIP3 H293453 2.112 11.103 8.340 -0.6525 0.7679 -1.4762 +60616TIP3 OH293454 2.020 8.868 11.904 0.2257 0.5787 0.0724 +60616TIP3 H193455 1.952 8.804 11.884 0.5167 0.5120 -0.7680 +60616TIP3 H293456 2.057 8.838 11.987 1.9171 -1.7328 -1.3801 +60617TIP3 OH293457 4.998 9.410 14.952 -0.1588 -0.0738 -0.5130 +60617TIP3 H193458 5.048 9.408 15.034 -1.0086 -0.2622 0.0218 +60617TIP3 H293459 5.064 9.406 14.883 0.6411 1.0832 0.1392 +60618TIP3 OH293460 8.164 1.165 23.022 -0.0311 -0.3138 -0.1889 +60618TIP3 H193461 8.184 1.225 23.094 0.9971 0.3426 -0.9987 +60618TIP3 H293462 8.143 1.082 23.066 1.2765 -0.1391 0.8576 +60619TIP3 OH293463 7.116 8.460 15.136 -0.3490 -0.5895 -0.0825 +60619TIP3 H193464 7.177 8.508 15.080 -0.5231 -0.0959 0.1431 +60619TIP3 H293465 7.149 8.370 15.136 -0.1346 -0.5123 -0.6723 +60620TIP3 OH293466 0.157 7.960 8.593 -0.2291 -0.1817 0.2061 +60620TIP3 H193467 0.178 7.878 8.636 0.4998 0.1185 0.4413 +60620TIP3 H293468 0.243 8.000 8.575 -0.5738 0.5129 0.0826 +60621TIP3 OH293469 1.665 4.004 15.081 0.1590 -0.5738 0.3146 +60621TIP3 H193470 1.726 4.072 15.109 0.5825 -0.2636 -1.2523 +60621TIP3 H293471 1.608 3.989 15.157 2.5607 -1.3558 2.1058 +60622TIP3 OH293472 8.997 4.597 14.975 -0.4136 0.0616 -0.3331 +60622TIP3 H193473 9.076 4.634 14.936 -0.7268 0.3185 -0.7363 +60622TIP3 H293474 8.991 4.509 14.940 -0.9613 0.4615 -1.2687 +60623TIP3 OH293475 11.343 7.930 8.270 -0.3551 0.2401 0.3585 +60623TIP3 H193476 11.390 7.946 8.188 -0.1142 -0.9393 0.2423 +60623TIP3 H293477 11.300 8.013 8.290 -0.1586 0.6370 -0.7932 +60624TIP3 OH293478 8.613 3.486 11.176 0.4686 -0.6288 -0.1288 +60624TIP3 H193479 8.651 3.497 11.263 1.3764 -1.4829 -0.4035 +60624TIP3 H293480 8.601 3.391 11.167 0.7747 -0.5823 -1.0938 +60625TIP3 OH293481 6.295 9.673 11.667 -0.1655 0.4041 0.0609 +60625TIP3 H193482 6.305 9.581 11.692 -0.7208 -0.1185 -1.4917 +60625TIP3 H293483 6.347 9.721 11.731 3.1348 -1.2378 -1.1587 +60626TIP3 OH293484 8.789 5.959 14.224 0.3016 0.0082 -0.0894 +60626TIP3 H193485 8.797 5.943 14.318 0.0411 0.4656 0.0135 +60626TIP3 H293486 8.799 5.873 14.185 2.3191 0.0480 0.2232 +60627TIP3 OH293487 1.384 1.404 10.731 -0.2236 0.2066 0.1723 +60627TIP3 H193488 1.369 1.415 10.825 0.9666 2.0613 0.1980 +60627TIP3 H293489 1.319 1.460 10.690 -1.7164 -1.7215 -0.2204 +60628TIP3 OH293490 10.494 2.869 12.991 0.7345 0.3211 0.7353 +60628TIP3 H193491 10.536 2.830 12.914 -0.3475 1.3504 -0.4528 +60628TIP3 H293492 10.564 2.878 13.055 1.5028 -1.3377 0.1905 +60629TIP3 OH293493 10.403 1.674 10.748 -0.5493 0.0005 0.2303 +60629TIP3 H193494 10.456 1.594 10.742 1.6287 1.4189 -0.3248 +60629TIP3 H293495 10.461 1.739 10.786 -1.9605 1.6201 -0.2603 +60630TIP3 OH293496 11.604 6.883 11.995 -0.4254 0.1393 0.3684 +60630TIP3 H193497 11.647 6.968 12.008 0.6309 -0.4271 0.7102 +60630TIP3 H293498 11.669 6.830 11.949 -1.5928 -0.0653 -1.0892 +60631TIP3 OH293499 5.312 1.248 13.282 -0.3232 0.3638 -0.1010 +60631TIP3 H193500 5.398 1.241 13.240 0.4140 1.1107 1.2081 +60631TIP3 H293501 5.308 1.339 13.312 -0.0672 -0.5075 2.8822 +60632TIP3 OH293502 7.144 9.873 11.914 0.1771 0.2804 -0.4013 +60632TIP3 H193503 7.197 9.794 11.901 -0.6274 0.1019 -3.4799 +60632TIP3 H293504 7.187 9.939 11.859 -1.6211 0.6632 -1.4354 +60633TIP3 OH293505 9.927 1.299 13.265 0.2840 -0.0087 -0.2086 +60633TIP3 H193506 9.894 1.256 13.344 -0.9428 0.8929 -0.2102 +60633TIP3 H293507 9.994 1.360 13.297 -1.6555 1.8922 0.4343 +60634TIP3 OH293508 0.757 10.065 14.435 -0.0575 -0.0335 -0.4325 +60634TIP3 H193509 0.669 10.101 14.435 -0.3860 -0.8354 -0.6274 +60634TIP3 H293510 0.809 10.131 14.481 -0.7175 0.5221 -0.4703 +60635TIP3 OH293511 3.765 10.572 13.984 -0.0278 -0.5228 0.3226 +60635TIP3 H193512 3.677 10.591 14.017 0.4488 -0.3276 1.5616 +60635TIP3 H293513 3.752 10.538 13.896 -1.3853 -1.0189 0.7016 +60636TIP3 OH293514 11.491 7.144 10.598 0.3091 -0.1792 -0.1171 +60636TIP3 H193515 11.578 7.106 10.583 0.0403 -1.1794 0.7439 +60636TIP3 H293516 11.474 7.197 10.520 0.6618 -1.9090 -1.4285 +60637TIP3 OH293517 8.282 6.615 13.079 0.6966 -0.8198 0.3648 +60637TIP3 H193518 8.188 6.609 13.094 0.3455 0.5281 -1.1240 +60637TIP3 H293519 8.304 6.706 13.098 0.9262 -0.0394 -3.0310 +60638TIP3 OH293520 10.950 7.234 9.367 -0.3266 -0.2065 -0.2436 +60638TIP3 H193521 10.934 7.159 9.309 0.3249 0.2127 -0.9854 +60638TIP3 H293522 10.999 7.296 9.313 1.6258 -0.4147 1.2037 +60639TIP3 OH293523 4.135 10.093 11.511 0.3103 -0.2642 -0.2441 +60639TIP3 H193524 4.122 10.010 11.465 -1.7217 -1.5069 2.3246 +60639TIP3 H293525 4.175 10.150 11.445 -1.0200 -2.3207 -3.0734 +60640TIP3 OH293526 3.568 1.999 10.901 -0.0610 -0.2142 -0.4163 +60640TIP3 H193527 3.566 1.950 10.984 0.7474 1.0197 0.3798 +60640TIP3 H293528 3.498 2.063 10.910 0.8262 0.7511 -0.1097 +60641TIP3 OH293529 3.473 2.875 9.288 0.3452 0.1794 -0.0012 +60641TIP3 H193530 3.527 2.931 9.343 1.2636 0.7506 -1.4118 +60641TIP3 H293531 3.392 2.864 9.337 1.5514 -0.3300 1.9658 +60642TIP3 OH293532 10.984 2.065 12.391 0.4210 0.7837 -0.1610 +60642TIP3 H193533 10.980 2.048 12.297 -1.1080 0.7329 -0.1107 +60642TIP3 H293534 11.019 1.984 12.428 -1.0414 -0.0601 -0.5073 +60643TIP3 OH293535 6.651 2.029 8.968 0.0003 0.0229 -0.2632 +60643TIP3 H193536 6.745 2.044 8.977 -0.2125 1.6555 -0.4364 +60643TIP3 H293537 6.611 2.094 9.026 -1.0311 -1.5636 0.9185 +60644TIP3 OH293538 5.508 10.770 8.839 0.6323 0.5772 0.3629 +60644TIP3 H193539 5.416 10.745 8.840 0.5375 0.9197 0.9173 +60644TIP3 H293540 5.515 10.838 8.906 1.5105 -0.2125 1.0952 +60645TIP3 OH293541 5.866 1.360 22.845 0.1646 -0.1221 -0.5126 +60645TIP3 H193542 5.897 1.278 22.808 0.4726 0.2408 -1.0774 +60645TIP3 H293543 5.777 1.341 22.874 1.5303 -1.8436 3.2320 +60646TIP3 OH293544 3.841 9.886 12.488 0.4165 -0.1522 -0.9842 +60646TIP3 H193545 3.906 9.947 12.452 1.8008 -0.1919 1.2686 +60646TIP3 H293546 3.780 9.870 12.416 0.9658 2.5714 -2.1668 +60647TIP3 OH293547 3.485 8.908 1.656 0.3912 -0.1453 0.5669 +60647TIP3 H193548 3.575 8.913 1.623 0.1942 1.8879 0.2008 +60647TIP3 H293549 3.431 8.908 1.577 0.0386 -0.4069 0.8058 +60648TIP3 OH293550 10.439 0.583 10.940 -0.2986 0.0474 -0.1532 +60648TIP3 H193551 10.409 0.658 10.889 0.9699 0.3864 -0.4380 +60648TIP3 H293552 10.534 0.592 10.943 -0.0860 -1.6873 -0.3954 +60649TIP3 OH293553 3.952 10.305 8.781 0.4119 0.4418 0.7540 +60649TIP3 H193554 3.984 10.394 8.791 0.2906 0.5709 0.0106 +60649TIP3 H293555 3.912 10.303 8.694 -0.9783 0.0891 1.3794 +60650TIP3 OH293556 10.942 4.518 3.866 -0.2166 0.1259 0.0376 +60650TIP3 H193557 10.941 4.512 3.771 1.0541 0.1085 -0.0023 +60650TIP3 H293558 10.936 4.612 3.884 0.8994 0.2453 -0.1284 +60651TIP3 OH293559 4.806 10.875 7.673 0.2228 0.0724 0.4415 +60651TIP3 H193560 4.873 10.822 7.715 -0.9225 -1.0854 0.8901 +60651TIP3 H293561 4.730 10.869 7.732 -1.3363 -1.3619 -1.5432 +60652TIP3 OH293562 10.432 8.549 11.101 -0.6012 -0.3988 0.2379 +60652TIP3 H193563 10.494 8.600 11.050 -0.0937 -1.5409 -0.3290 +60652TIP3 H293564 10.452 8.458 11.079 -0.9129 -0.8915 1.8729 +60653TIP3 OH293565 7.537 6.075 15.394 -0.0882 -0.1801 0.1376 +60653TIP3 H193566 7.591 6.116 15.326 0.8130 1.2047 1.6146 +60653TIP3 H293567 7.513 5.990 15.357 -0.6950 0.9994 -2.4267 +60654TIP3 OH293568 11.236 7.661 10.071 0.3529 0.1859 0.4962 +60654TIP3 H193569 11.246 7.755 10.085 1.9827 0.5987 -2.4769 +60654TIP3 H293570 11.319 7.623 10.100 -0.1540 -0.3178 1.3334 +60655TIP3 OH293571 0.096 9.153 12.589 -1.0002 0.5216 0.5855 +60655TIP3 H193572 0.055 9.116 12.668 -1.5181 -0.2375 -0.0214 +60655TIP3 H293573 0.169 9.093 12.570 -1.9658 -0.3563 -0.5181 +60656TIP3 OH293574 6.910 10.951 22.852 0.7426 -0.0241 -0.4679 +60656TIP3 H193575 6.926 11.005 22.775 2.2178 -0.3594 -0.4280 +60656TIP3 H293576 6.816 10.958 22.868 0.5020 0.4616 -1.9886 +60657TIP3 OH293577 7.464 0.344 8.647 0.4673 -0.0609 -0.0753 +60657TIP3 H193578 7.514 0.352 8.566 1.6190 -2.5095 0.3047 +60657TIP3 H293579 7.394 0.282 8.625 -0.6065 0.9999 0.2390 +60658TIP3 OH293580 5.443 3.412 13.612 -0.1729 0.2550 0.1256 +60658TIP3 H193581 5.357 3.452 13.628 -0.1179 0.2732 0.3940 +60658TIP3 H293582 5.466 3.439 13.523 -1.3915 -1.5221 -0.7831 +60659TIP3 OH293583 10.738 3.775 8.732 0.3155 -0.1115 0.5376 +60659TIP3 H193584 10.699 3.747 8.814 0.2791 0.9664 0.9099 +60659TIP3 H293585 10.831 3.752 8.740 -0.1505 -2.5234 -0.2829 +60660TIP3 OH293586 4.421 1.074 2.544 -0.0448 -0.9323 0.4760 +60660TIP3 H193587 4.384 1.090 2.631 -2.1848 1.2407 -0.7154 +60660TIP3 H293588 4.469 1.155 2.523 1.2579 -1.8001 -0.0234 +60661TIP3 OH293589 4.827 6.947 4.992 0.1631 -0.0453 -0.6188 +60661TIP3 H193590 4.899 6.939 4.929 -0.2652 3.5324 -1.7904 +60661TIP3 H293591 4.755 6.983 4.941 -1.8557 -1.5669 0.9840 +60662TIP3 OH293592 2.965 5.211 21.930 0.4265 -0.0528 -0.4281 +60662TIP3 H193593 2.892 5.169 21.976 1.1359 -0.3564 0.4521 +60662TIP3 H293594 2.923 5.274 21.872 -0.5758 -0.7654 -0.5163 +60663TIP3 OH293595 0.084 3.375 20.238 0.2133 -0.6671 -0.1130 +60663TIP3 H193596 0.136 3.450 20.208 0.1207 -0.0440 1.2072 +60663TIP3 H293597 0.130 3.344 20.316 0.9030 -2.7575 -1.2928 +60664TIP3 OH293598 4.339 2.000 14.606 0.4334 0.0938 0.3165 +60664TIP3 H193599 4.286 1.924 14.632 0.1060 0.2845 0.2125 +60664TIP3 H293600 4.372 1.978 14.519 0.5427 -0.0362 0.3917 +60665TIP3 OH293601 1.405 2.923 12.468 -0.3103 -0.0320 0.1148 +60665TIP3 H193602 1.425 3.005 12.513 0.1229 -1.1913 2.1868 +60665TIP3 H293603 1.489 2.879 12.457 -0.3209 0.4176 -2.4250 +60666TIP3 OH293604 3.898 7.746 8.722 0.3859 0.8530 -0.6076 +60666TIP3 H193605 3.803 7.756 8.717 0.2224 0.0368 0.4530 +60666TIP3 H293606 3.916 7.664 8.676 0.1531 -0.7520 1.9867 +60667TIP3 OH293607 7.156 4.991 14.401 0.0569 0.8144 0.6745 +60667TIP3 H193608 7.089 5.017 14.338 0.1583 1.6145 0.8870 +60667TIP3 H293609 7.161 4.896 14.393 -0.6245 0.8149 0.1770 +60668TIP3 OH293610 5.702 11.397 14.213 -0.1577 0.1331 0.6957 +60668TIP3 H193611 5.657 11.458 14.272 0.0048 -0.5323 1.5280 +60668TIP3 H293612 5.641 11.323 14.206 -1.0502 0.9944 -1.5219 +60669TIP3 OH293613 6.263 8.103 21.435 -0.0742 0.2046 0.5750 +60669TIP3 H193614 6.184 8.157 21.438 -1.7075 -1.9964 0.0070 +60669TIP3 H293615 6.232 8.015 21.458 2.4365 -0.5456 1.4018 +60670TIP3 OH293616 7.575 5.252 11.628 0.0953 -0.2560 -0.3456 +60670TIP3 H193617 7.571 5.251 11.532 2.4778 1.4641 -0.5608 +60670TIP3 H293618 7.513 5.185 11.655 -1.1356 -0.3664 -3.0580 +60671TIP3 OH293619 0.858 9.185 22.079 -0.2830 -0.2395 -0.4256 +60671TIP3 H193620 0.952 9.171 22.088 -0.3237 -0.6845 -0.6622 +60671TIP3 H293621 0.850 9.276 22.052 0.1130 -0.3363 -0.8891 +60672TIP3 OH293622 2.023 1.988 8.344 -0.4378 -0.0843 0.2941 +60672TIP3 H193623 1.945 2.042 8.353 -0.2806 -0.0322 1.6141 +60672TIP3 H293624 2.086 2.044 8.297 -0.8516 0.2406 0.1250 +60673TIP3 OH293625 0.009 9.628 8.221 0.1567 -0.5120 -0.2691 +60673TIP3 H193626 0.083 9.603 8.275 0.8851 -1.1093 -1.5098 +60673TIP3 H293627 0.044 9.632 8.132 -0.8100 1.2383 -0.6267 +60674TIP3 OH293628 0.951 7.974 11.169 0.7018 -0.1567 -0.4337 +60674TIP3 H193629 0.855 7.968 11.166 0.6811 0.4308 -2.1997 +60674TIP3 H293630 0.982 7.891 11.131 0.8917 -0.2287 -0.1258 +60675TIP3 OH293631 6.977 3.607 12.614 0.5716 -0.8320 0.1684 +60675TIP3 H193632 7.061 3.576 12.646 1.2524 0.4019 -0.3452 +60675TIP3 H293633 6.988 3.702 12.604 -0.5316 -0.7772 -0.9238 +60676TIP3 OH293634 8.517 8.627 9.624 0.6472 0.1385 -0.2034 +60676TIP3 H193635 8.439 8.629 9.679 -1.5281 -1.0117 -3.0310 +60676TIP3 H293636 8.497 8.686 9.551 2.9423 0.7396 -0.4340 +60677TIP3 OH293637 -0.032 6.233 1.080 0.2247 -0.4584 -0.1763 +60677TIP3 H193638 0.038 6.230 1.145 0.9240 -0.8937 -0.9239 +60677TIP3 H293639 0.010 6.204 0.999 -0.6703 -0.1106 -0.7808 +60678TIP3 OH293640 9.779 0.655 11.985 -0.3118 -0.7833 0.1642 +60678TIP3 H193641 9.737 0.736 12.015 -0.0842 -0.3271 -0.7256 +60678TIP3 H293642 9.849 0.684 11.927 0.5442 -1.5835 0.7702 +60679TIP3 OH293643 4.262 2.555 14.470 0.0571 -0.3270 -0.0487 +60679TIP3 H193644 4.224 2.469 14.452 0.1677 -0.5884 0.9147 +60679TIP3 H293645 4.336 2.562 14.410 0.4904 -1.2138 0.3665 +60680TIP3 OH293646 6.892 3.856 10.588 0.8211 0.1948 0.4498 +60680TIP3 H193647 6.823 3.913 10.552 -0.0626 -1.0366 0.1281 +60680TIP3 H293648 6.968 3.875 10.534 0.2491 0.3112 -0.3397 +60681TIP3 OH293649 11.330 8.317 12.452 0.2068 0.3459 -0.5132 +60681TIP3 H193650 11.253 8.303 12.398 0.0747 0.3681 -0.3280 +60681TIP3 H293651 11.298 8.315 12.542 0.6640 -1.2413 -0.3634 +60682TIP3 OH293652 11.538 4.327 11.662 0.1145 0.3087 -0.2632 +60682TIP3 H193653 11.569 4.237 11.649 0.6342 0.3700 0.4659 +60682TIP3 H293654 11.461 4.335 11.606 -0.2815 -0.7711 0.1169 +60683TIP3 OH293655 8.213 8.270 9.972 -0.5990 -0.2957 -0.5237 +60683TIP3 H193656 8.279 8.339 9.965 -0.0499 -0.5617 1.4284 +60683TIP3 H293657 8.171 8.268 9.886 1.5997 0.2119 -1.6891 +60684TIP3 OH293658 3.603 9.559 8.323 -0.2635 -0.0858 -0.6013 +60684TIP3 H193659 3.570 9.496 8.259 0.1329 -0.7146 -0.2001 +60684TIP3 H293660 3.539 9.630 8.323 -1.1319 -0.8669 -0.4714 +60685TIP3 OH293661 0.661 0.299 12.952 0.1736 -0.1631 -0.7493 +60685TIP3 H193662 0.644 0.372 12.892 0.5640 0.5318 -0.0321 +60685TIP3 H293663 0.723 0.334 13.015 -0.8134 -0.6513 0.5308 +60686TIP3 OH293664 3.927 5.283 13.435 0.2364 0.3329 -0.2952 +60686TIP3 H193665 4.003 5.341 13.434 2.4009 -2.2880 -0.2456 +60686TIP3 H293666 3.858 5.334 13.478 1.7653 3.0071 -0.8003 +60687TIP3 OH293667 8.997 0.093 12.319 0.3104 -0.1183 -0.3125 +60687TIP3 H193668 8.939 0.152 12.369 1.9572 1.4206 -0.1284 +60687TIP3 H293669 8.942 0.061 12.247 -0.7936 1.2455 -0.1269 +60688TIP3 OH293670 1.500 1.900 13.156 -0.4249 0.0459 -0.1049 +60688TIP3 H193671 1.552 1.903 13.237 -0.6603 -1.1571 0.1205 +60688TIP3 H293672 1.480 1.991 13.136 0.0704 0.3928 0.9213 +60689TIP3 OH293673 0.689 0.977 8.836 -0.0327 -0.2301 0.4146 +60689TIP3 H193674 0.760 0.915 8.850 -0.3534 -0.3466 1.6231 +60689TIP3 H293675 0.629 0.963 8.909 -1.0169 0.2648 -0.2657 +60690TIP3 OH293676 7.882 4.634 10.552 0.0305 -0.2955 -0.3794 +60690TIP3 H193677 7.862 4.576 10.478 0.8974 1.2518 -1.8869 +60690TIP3 H293678 7.861 4.722 10.521 0.8837 0.4510 1.0424 +60691TIP3 OH293679 7.851 1.778 14.541 -0.1422 0.6750 -0.4295 +60691TIP3 H193680 7.771 1.773 14.594 0.3882 0.0613 0.3438 +60691TIP3 H293681 7.916 1.819 14.598 0.2935 0.5111 -0.7935 +60692TIP3 OH293682 9.379 5.992 11.294 0.9505 -0.1923 -0.3033 +60692TIP3 H193683 9.421 5.910 11.270 1.7659 0.6438 -1.9246 +60692TIP3 H293684 9.363 6.036 11.211 -0.4054 0.8538 0.4711 +60693TIP3 OH293685 9.524 5.295 1.050 -0.0229 -0.1708 -0.0031 +60693TIP3 H193686 9.536 5.203 1.027 -2.0502 -0.3650 -0.4828 +60693TIP3 H293687 9.429 5.305 1.060 0.3100 0.9185 4.0304 +60694TIP3 OH293688 10.818 10.288 15.444 0.6485 0.1742 0.8834 +60694TIP3 H193689 10.746 10.228 15.465 -1.5206 2.4425 0.3986 +60694TIP3 H293690 10.861 10.303 15.528 -1.8204 1.5989 2.0038 +60695TIP3 OH293691 5.502 10.288 2.238 0.1432 -0.4857 0.3191 +60695TIP3 H193692 5.437 10.316 2.173 1.8552 1.0363 -0.8328 +60695TIP3 H293693 5.557 10.366 2.251 1.2577 -1.4813 1.8562 +60696TIP3 OH293694 7.886 11.349 8.897 -0.6500 -0.4255 0.8587 +60696TIP3 H193695 7.970 11.305 8.884 -1.1499 -1.5406 1.1989 +60696TIP3 H293696 7.908 11.440 8.916 0.4408 -0.5551 0.2800 +60697TIP3 OH293697 10.164 2.080 14.095 0.2504 -0.3542 -0.0133 +60697TIP3 H193698 10.077 2.095 14.132 0.3402 -1.9849 0.9669 +60697TIP3 H293699 10.214 2.038 14.166 1.2726 -1.0906 -1.1201 +60698TIP3 OH293700 4.871 4.160 19.723 0.6799 0.4661 -0.1274 +60698TIP3 H193701 4.865 4.085 19.663 2.3304 0.8498 -0.8171 +60698TIP3 H293702 4.793 4.212 19.705 -0.0681 -0.6579 -0.2156 +60699TIP3 OH293703 7.720 8.212 11.982 0.7940 -0.0511 -0.1644 +60699TIP3 H193704 7.661 8.274 11.940 -0.5312 -0.3790 1.1058 +60699TIP3 H293705 7.807 8.248 11.968 0.1193 1.6797 -0.1542 +60700TIP3 OH293706 3.155 5.465 14.136 0.3489 -0.0052 -0.0666 +60700TIP3 H193707 3.088 5.519 14.177 0.4800 -0.7233 1.1551 +60700TIP3 H293708 3.126 5.375 14.150 0.1217 -0.2849 -2.0857 +60701TIP3 OH293709 9.612 3.422 15.400 -0.6643 -0.0031 -0.1424 +60701TIP3 H193710 9.522 3.453 15.411 -0.7710 -0.4186 0.1672 +60701TIP3 H293711 9.664 3.483 15.453 -0.8366 -0.1528 0.1992 +60702TIP3 OH293712 4.295 6.575 13.099 -0.0183 0.6317 -0.2720 +60702TIP3 H193713 4.290 6.645 13.165 0.8612 1.4451 -1.0507 +60702TIP3 H293714 4.235 6.603 13.030 -0.9566 -0.2336 0.1587 +60703TIP3 OH293715 8.009 3.520 13.776 0.2400 0.5707 -0.2011 +60703TIP3 H193716 7.974 3.461 13.843 -0.7953 1.0156 -0.3366 +60703TIP3 H293717 7.992 3.475 13.693 2.3218 -0.3950 -0.1467 +60704TIP3 OH293718 4.810 4.748 9.202 -0.1957 0.4828 0.1478 +60704TIP3 H193719 4.790 4.812 9.133 0.2124 -0.2801 -0.6990 +60704TIP3 H293720 4.741 4.682 9.195 -0.2817 0.5194 0.6213 +60705TIP3 OH293721 6.356 1.451 8.026 0.8036 0.1464 -0.1676 +60705TIP3 H193722 6.346 1.414 8.113 -0.6223 -0.0523 -0.4043 +60705TIP3 H293723 6.432 1.509 8.033 -0.1701 1.2682 1.5844 +60706TIP3 OH293724 4.486 3.792 11.236 -0.0368 0.1310 0.2128 +60706TIP3 H193725 4.470 3.737 11.159 1.3418 1.6184 -1.2304 +60706TIP3 H293726 4.398 3.816 11.266 -0.7603 2.0733 -2.9113 +60707TIP3 OH293727 2.987 1.446 13.470 0.1899 0.3065 -0.1847 +60707TIP3 H193728 3.080 1.465 13.462 0.5256 -1.2398 -0.2268 +60707TIP3 H293729 2.949 1.526 13.507 1.4892 1.0187 -0.3466 +60708TIP3 OH293730 0.175 11.063 8.626 -0.0766 1.2263 0.0084 +60708TIP3 H193731 0.148 11.034 8.539 -1.1695 -2.0850 1.3091 +60708TIP3 H293732 0.264 11.096 8.613 -0.2145 0.8663 -2.3674 +60709TIP3 OH293733 2.101 9.596 11.988 0.3240 0.0440 -0.8786 +60709TIP3 H193734 2.112 9.639 11.903 3.2631 0.9321 -0.1886 +60709TIP3 H293735 2.159 9.645 12.046 -2.3403 0.0851 1.9333 +60710TIP3 OH293736 7.178 7.416 12.927 0.1694 0.5591 0.0196 +60710TIP3 H193737 7.257 7.373 12.962 -1.4727 -1.2144 1.8283 +60710TIP3 H293738 7.192 7.509 12.945 2.4779 0.4992 -1.0963 +60711TIP3 OH293739 10.935 5.504 14.912 -0.2151 -0.4721 -0.1401 +60711TIP3 H193740 10.910 5.434 14.852 0.5011 -0.5553 -0.3427 +60711TIP3 H293741 10.919 5.467 14.999 0.0649 -0.8535 -0.2465 +60712TIP3 OH293742 0.913 3.630 10.092 -0.1012 0.0319 0.1196 +60712TIP3 H193743 0.941 3.613 10.182 -0.6173 0.3472 0.3459 +60712TIP3 H293744 0.879 3.720 10.094 -1.6198 -0.4968 0.0006 +60713TIP3 OH293745 8.037 9.817 7.833 0.7882 0.4846 0.2639 +60713TIP3 H193746 8.037 9.733 7.788 1.1875 0.0714 1.0047 +60713TIP3 H293747 7.999 9.879 7.771 1.3791 -0.0546 -0.6490 +60714TIP3 OH293748 0.396 6.104 14.572 -0.0985 0.5195 -0.3141 +60714TIP3 H193749 0.486 6.114 14.541 -0.3151 -0.7980 -1.4590 +60714TIP3 H293750 0.403 6.043 14.646 -0.0625 0.2625 -0.5269 +60715TIP3 OH293751 7.714 2.465 12.095 -0.1929 0.3838 0.1007 +60715TIP3 H193752 7.703 2.452 12.189 0.5871 -1.2620 0.0050 +60715TIP3 H293753 7.809 2.461 12.081 -0.3565 -1.0615 -0.9222 +60716TIP3 OH293754 0.937 3.156 12.796 -0.0164 -0.2558 -0.4891 +60716TIP3 H193755 1.003 3.094 12.764 1.3164 0.4049 0.8439 +60716TIP3 H293756 0.900 3.115 12.874 1.1989 0.7476 0.6687 +60717TIP3 OH293757 6.051 4.269 8.846 0.1769 -0.4583 -0.3907 +60717TIP3 H193758 6.077 4.295 8.758 1.3829 0.4469 0.2037 +60717TIP3 H293759 6.045 4.173 8.843 0.3478 -0.4397 -1.4092 +60718TIP3 OH293760 10.667 4.938 11.587 0.5764 0.0690 0.1570 +60718TIP3 H193761 10.739 4.995 11.614 0.0413 1.2725 -0.8393 +60718TIP3 H293762 10.653 4.960 11.495 -1.5432 0.4227 0.5206 +60719TIP3 OH293763 0.006 6.871 12.952 0.5886 0.3020 -0.1984 +60719TIP3 H193764 -0.035 6.904 12.872 0.9157 -0.1443 -0.5555 +60719TIP3 H293765 0.098 6.856 12.927 0.7546 0.4080 0.3323 +60720TIP3 OH293766 4.855 2.185 12.243 -0.7893 0.0022 0.5367 +60720TIP3 H193767 4.805 2.238 12.305 -1.3599 0.1221 -0.0103 +60720TIP3 H293768 4.937 2.233 12.232 -0.3966 -0.3810 1.7118 +60721TIP3 OH293769 9.168 0.669 12.295 0.1720 0.1935 0.1831 +60721TIP3 H193770 9.074 0.652 12.305 0.0813 0.5703 0.0075 +60721TIP3 H293771 9.190 0.632 12.209 -0.2704 1.8954 -0.7171 +60722TIP3 OH293772 11.128 10.568 14.704 -0.4382 -0.2126 0.5829 +60722TIP3 H193773 11.150 10.565 14.797 -0.0958 1.0420 0.5738 +60722TIP3 H293774 11.129 10.662 14.683 0.3460 -0.5101 -0.8722 +60723TIP3 OH293775 5.969 0.284 14.517 -0.1261 0.5308 -0.7058 +60723TIP3 H193776 5.898 0.245 14.567 1.3560 -0.5883 0.6205 +60723TIP3 H293777 5.979 0.227 14.441 -0.4266 0.5100 -0.7303 +60724TIP3 OH293778 10.015 0.870 10.066 0.0860 -0.1179 0.1458 +60724TIP3 H193779 9.961 0.940 10.102 -0.2233 -0.2739 -0.0103 +60724TIP3 H293780 10.075 0.914 10.007 0.0099 0.0366 0.1825 +60725TIP3 OH293781 3.478 7.204 13.839 0.6410 -0.0151 0.1432 +60725TIP3 H193782 3.515 7.192 13.927 1.0303 0.0120 -0.0163 +60725TIP3 H293783 3.420 7.280 13.848 -1.2556 -1.4843 0.9754 +60726TIP3 OH293784 9.417 6.104 14.024 0.2415 0.3375 0.3960 +60726TIP3 H193785 9.484 6.057 14.073 0.2287 0.6778 0.7382 +60726TIP3 H293786 9.349 6.038 14.008 -1.3764 0.9685 3.7942 +60727TIP3 OH293787 10.934 11.025 10.073 0.3790 -0.3809 0.0512 +60727TIP3 H193788 10.929 10.965 10.148 -1.2093 1.0672 1.1646 +60727TIP3 H293789 10.862 11.086 10.086 0.5749 0.4240 -2.2512 +60728TIP3 OH293790 4.770 10.352 12.139 -0.0155 -0.1899 0.0695 +60728TIP3 H193791 4.697 10.354 12.200 0.6827 3.7826 1.0572 +60728TIP3 H293792 4.739 10.401 12.063 0.4155 -1.7487 -1.1471 +60729TIP3 OH293793 9.944 9.716 2.333 0.1703 0.4700 -0.0487 +60729TIP3 H193794 10.004 9.695 2.262 0.5387 0.8087 0.1563 +60729TIP3 H293795 9.864 9.746 2.290 -1.0992 -3.0226 -0.4335 +60730TIP3 OH293796 5.950 9.155 12.248 0.3102 -0.2524 -0.0728 +60730TIP3 H193797 6.019 9.119 12.303 0.7324 0.3495 -0.2017 +60730TIP3 H293798 5.955 9.249 12.261 -1.0111 -0.2424 0.5224 +60731TIP3 OH293799 3.437 2.282 10.362 0.8419 -0.1234 0.6353 +60731TIP3 H193800 3.383 2.252 10.435 0.8122 -1.3190 0.1493 +60731TIP3 H293801 3.387 2.354 10.323 -0.9590 -1.8292 -0.4154 +60732TIP3 OH293802 3.958 1.124 10.140 0.1783 -0.0376 -0.3010 +60732TIP3 H193803 3.897 1.092 10.074 0.7006 -0.4334 -0.5938 +60732TIP3 H293804 3.910 1.194 10.185 0.8233 2.3357 -3.0072 +60733TIP3 OH293805 1.148 11.639 13.931 -0.2099 -0.0671 -0.4958 +60733TIP3 H193806 1.243 11.643 13.917 -0.3593 2.8997 -1.3437 +60733TIP3 H293807 1.112 11.610 13.848 -0.0702 -0.8287 -0.2912 +60734TIP3 OH293808 5.721 9.307 7.790 -0.0666 0.2632 0.0524 +60734TIP3 H193809 5.727 9.382 7.730 1.3224 0.8759 0.9088 +60734TIP3 H293810 5.644 9.326 7.844 -0.6987 0.2332 -0.8118 +60735TIP3 OH293811 2.830 3.419 14.395 -0.3281 0.1445 -0.1533 +60735TIP3 H193812 2.767 3.361 14.437 -0.4556 1.4383 1.5420 +60735TIP3 H293813 2.828 3.394 14.302 -2.1667 -0.8777 0.1162 +60736TIP3 OH293814 1.722 4.304 10.888 0.5076 -0.4169 0.6572 +60736TIP3 H193815 1.804 4.334 10.849 -0.2963 1.1399 0.0824 +60736TIP3 H293816 1.697 4.374 10.947 -1.4168 0.1071 -0.6900 +60737TIP3 OH293817 6.100 1.078 9.177 -0.3511 0.3432 -0.1501 +60737TIP3 H193818 6.082 1.020 9.103 -0.6325 0.7896 -0.4378 +60737TIP3 H293819 6.171 1.035 9.225 0.2690 0.3516 -1.0325 +60738TIP3 OH293820 1.611 9.993 2.298 0.3515 -0.1947 0.3986 +60738TIP3 H193821 1.540 9.982 2.362 -0.2334 -0.0283 -0.2145 +60738TIP3 H293822 1.641 10.082 2.311 1.0247 -0.5266 1.2321 +60739TIP3 OH293823 5.538 1.686 8.110 -0.1805 -0.4805 0.2462 +60739TIP3 H193824 5.551 1.592 8.118 -0.3227 -0.5388 -0.1600 +60739TIP3 H293825 5.464 1.695 8.050 0.2721 -0.0994 -0.2624 +60740TIP3 OH293826 1.715 5.131 21.345 0.0655 -0.2247 -0.0264 +60740TIP3 H193827 1.691 5.137 21.438 1.1701 0.0363 0.2570 +60740TIP3 H293828 1.787 5.068 21.343 0.8116 0.6286 -0.5411 +60741TIP3 OH293829 0.639 4.150 13.398 0.6022 -0.4220 0.5534 +60741TIP3 H193830 0.720 4.195 13.374 0.8772 -0.7119 0.9382 +60741TIP3 H293831 0.629 4.082 13.331 1.7353 -1.6818 1.6063 +60742TIP3 OH293832 9.931 3.721 3.590 -0.3103 -0.3448 -0.2196 +60742TIP3 H193833 9.957 3.805 3.629 -0.1284 -0.4348 -0.1425 +60742TIP3 H293834 9.886 3.744 3.510 0.5759 -0.2010 -0.6872 +60743TIP3 OH293835 7.894 1.294 8.424 -0.5656 0.2298 -0.7318 +60743TIP3 H193836 7.962 1.257 8.480 -0.6863 -0.6732 -1.1715 +60743TIP3 H293837 7.876 1.226 8.359 -0.8234 1.0411 -1.5358 +60744TIP3 OH293838 3.049 9.076 20.856 -0.8372 -0.1911 0.0585 +60744TIP3 H193839 3.085 9.164 20.852 -0.6809 -0.2789 -0.5242 +60744TIP3 H293840 3.116 9.026 20.904 -0.9579 0.0144 0.4498 +60745TIP3 OH293841 3.452 6.119 12.511 -0.1944 -0.2927 0.3196 +60745TIP3 H193842 3.468 6.202 12.467 -0.9550 -0.2186 0.1765 +60745TIP3 H293843 3.439 6.143 12.603 0.2888 -0.3318 0.4002 +60746TIP3 OH293844 7.393 8.205 13.571 -0.3428 -0.1249 -0.3111 +60746TIP3 H193845 7.320 8.151 13.540 -1.8033 2.8204 -2.6155 +60746TIP3 H293846 7.362 8.241 13.654 -0.7511 -0.3122 -0.3784 +60747TIP3 OH293847 7.321 2.457 14.467 -0.3067 0.0611 0.0501 +60747TIP3 H193848 7.397 2.398 14.459 -0.0182 0.1760 1.6255 +60747TIP3 H293849 7.353 2.529 14.521 -1.4052 0.3708 0.3035 +60748TIP3 OH293850 9.164 2.698 15.155 0.1417 -0.2500 -0.3768 +60748TIP3 H193851 9.072 2.676 15.141 -0.4056 1.2279 0.5796 +60748TIP3 H293852 9.189 2.745 15.076 0.1308 -0.8038 -0.7135 +60749TIP3 OH293853 4.596 4.598 7.318 0.3535 0.0396 -0.1433 +60749TIP3 H193854 4.640 4.640 7.244 -1.8836 0.3062 -1.4031 +60749TIP3 H293855 4.545 4.668 7.359 0.4807 -0.4103 0.8149 +60750TIP3 OH293856 2.502 9.891 3.671 0.0225 0.2245 -0.1136 +60750TIP3 H193857 2.449 9.890 3.750 0.0388 -1.1541 -0.0909 +60750TIP3 H293858 2.558 9.968 3.680 0.1360 0.0078 1.3045 +60751TIP3 OH293859 0.052 7.160 1.036 0.4434 0.4832 -0.3252 +60751TIP3 H193860 0.120 7.101 1.070 1.8219 1.3985 -1.4017 +60751TIP3 H293861 -0.001 7.181 1.113 1.5438 -0.0298 0.6173 +60752TIP3 OH293862 1.030 0.814 11.641 -0.7296 -0.0190 -0.2149 +60752TIP3 H193863 1.017 0.763 11.561 -1.5175 0.1325 -0.1905 +60752TIP3 H293864 1.124 0.813 11.655 -0.6662 -0.8132 -0.6461 +60753TIP3 OH293865 5.023 7.394 7.432 0.1121 0.2602 -0.1515 +60753TIP3 H193866 5.107 7.411 7.391 -0.3791 1.0607 -0.8541 +60753TIP3 H293867 5.030 7.435 7.519 0.5362 0.0984 -0.1096 +60754TIP3 OH293868 4.344 4.474 12.675 0.7253 0.0311 0.2703 +60754TIP3 H193869 4.333 4.438 12.587 -0.7530 0.3111 0.3182 +60754TIP3 H293870 4.299 4.558 12.672 -0.6403 -0.6225 1.7076 +60755TIP3 OH293871 4.611 2.200 8.078 -0.1865 -0.1886 -0.1209 +60755TIP3 H193872 4.626 2.291 8.102 1.7732 -0.8006 1.2262 +60755TIP3 H293873 4.688 2.176 8.026 -0.4141 -1.2107 -0.0075 +60756TIP3 OH293874 4.061 6.466 8.209 0.3464 0.0597 0.1404 +60756TIP3 H193875 4.079 6.503 8.122 1.4591 -2.1453 -0.6543 +60756TIP3 H293876 4.144 6.473 8.256 -0.7389 3.1319 1.9258 +60757TIP3 OH293877 6.509 11.025 13.998 -0.1330 0.2029 0.1881 +60757TIP3 H193878 6.467 10.940 13.984 -0.9926 0.8719 -1.6423 +60757TIP3 H293879 6.599 11.003 14.023 -0.8148 -1.2369 1.5590 +60758TIP3 OH293880 7.567 9.849 21.830 -0.5083 -0.0344 -0.2186 +60758TIP3 H193881 7.639 9.785 21.828 -0.8459 -0.3888 -1.1981 +60758TIP3 H293882 7.582 9.898 21.912 1.0866 0.1750 -0.5969 +60759TIP3 OH293883 11.717 9.099 22.318 0.5670 0.2203 -0.5115 +60759TIP3 H193884 11.673 9.184 22.307 -1.3834 -0.7722 -0.8123 +60759TIP3 H293885 11.653 9.035 22.289 2.1749 -1.3620 -0.7415 +60760TIP3 OH293886 2.358 10.632 8.785 -0.2992 -0.5637 0.6597 +60760TIP3 H193887 2.421 10.607 8.717 0.6008 -0.2233 1.3443 +60760TIP3 H293888 2.375 10.571 8.856 -2.6670 -2.3182 -0.1475 +60761TIP3 OH293889 4.657 11.049 14.626 -0.0108 0.3433 -0.2340 +60761TIP3 H193890 4.568 11.065 14.594 0.2597 0.6463 -0.8522 +60761TIP3 H293891 4.670 11.116 14.693 0.2460 1.2027 -1.1237 +60762TIP3 OH293892 8.610 10.772 10.832 -0.2221 -0.7913 0.5034 +60762TIP3 H193893 8.684 10.740 10.781 -0.7899 -0.2914 -0.6714 +60762TIP3 H293894 8.567 10.835 10.774 -0.6541 0.1033 1.7600 +60763TIP3 OH293895 9.969 11.625 12.217 0.5353 0.3469 -0.2004 +60763TIP3 H193896 9.879 11.611 12.244 0.6448 2.3073 1.4176 +60763TIP3 H293897 9.965 11.634 12.122 -0.7566 -0.7791 -0.2817 +60764TIP3 OH293898 0.092 9.750 11.011 0.5079 0.0632 -0.3126 +60764TIP3 H193899 0.053 9.760 10.924 -0.7024 1.3380 0.3468 +60764TIP3 H293900 0.186 9.762 10.996 0.4727 -0.9850 -1.6088 +60765TIP3 OH293901 3.133 7.623 10.517 0.4991 0.6061 0.0286 +60765TIP3 H193902 3.127 7.672 10.435 0.5479 2.2252 0.9297 +60765TIP3 H293903 3.213 7.572 10.508 1.7415 2.4552 -0.1241 +60766TIP3 OH293904 5.482 7.974 2.780 -0.0489 0.2865 -0.0862 +60766TIP3 H193905 5.548 8.022 2.830 0.0370 -0.3655 0.4340 +60766TIP3 H293906 5.470 7.892 2.828 -1.8252 0.7311 0.2933 +60767TIP3 OH293907 0.213 0.224 12.982 0.6294 -0.1469 0.1524 +60767TIP3 H193908 0.152 0.280 13.030 -1.6564 -1.5542 -0.9474 +60767TIP3 H293909 0.243 0.277 12.908 0.7797 0.5556 0.7074 +60768TIP3 OH293910 6.147 8.551 21.145 0.2058 -0.1528 -0.1005 +60768TIP3 H193911 6.112 8.462 21.141 0.8572 -0.4888 1.1025 +60768TIP3 H293912 6.242 8.538 21.154 0.5398 0.7073 -1.8653 +60769TIP3 OH293913 7.350 8.398 8.507 -0.3481 0.2759 0.2467 +60769TIP3 H193914 7.336 8.424 8.416 -0.7604 1.7366 0.7019 +60769TIP3 H293915 7.431 8.347 8.506 0.1699 1.0951 -0.7887 +60770TIP3 OH293916 4.420 5.025 9.852 -0.4370 -0.1369 0.2154 +60770TIP3 H193917 4.450 5.101 9.902 -0.5562 -0.0991 0.2302 +60770TIP3 H293918 4.391 5.062 9.768 1.5677 -0.4146 -0.6639 +60771TIP3 OH293919 11.232 2.494 10.806 0.1243 0.8287 -0.1380 +60771TIP3 H193920 11.285 2.571 10.786 2.8132 -1.1134 -1.1517 +60771TIP3 H293921 11.297 2.425 10.823 -2.1475 -1.2868 0.4245 +60772TIP3 OH293922 10.910 8.587 13.595 -0.0359 0.2027 -0.0435 +60772TIP3 H193923 10.915 8.678 13.622 -0.5450 -0.2737 1.8761 +60772TIP3 H293924 10.819 8.561 13.612 0.3951 -0.9625 0.6860 +60773TIP3 OH293925 2.082 6.099 13.747 -0.3900 -0.0301 -0.2358 +60773TIP3 H193926 2.014 6.144 13.696 0.3097 1.9851 0.4926 +60773TIP3 H293927 2.161 6.105 13.693 0.0054 0.7845 0.4116 +60774TIP3 OH293928 0.530 1.409 23.123 -0.0769 -0.5943 -0.4240 +60774TIP3 H193929 0.471 1.461 23.068 -1.3191 -0.9148 0.5492 +60774TIP3 H293930 0.549 1.331 23.071 0.3215 -0.0303 -1.1513 +60775TIP3 OH293931 7.823 4.707 12.271 -0.1413 -0.4549 0.0101 +60775TIP3 H193932 7.827 4.780 12.333 1.5993 1.0400 -1.7138 +60775TIP3 H293933 7.731 4.700 12.247 -0.6356 -0.1901 1.7195 +60776TIP3 OH293934 8.252 0.499 15.801 -0.1856 0.0465 -0.1844 +60776TIP3 H193935 8.314 0.538 15.862 -0.0989 -0.1579 -0.1387 +60776TIP3 H293936 8.306 0.466 15.729 -0.3579 0.9448 -0.7383 +60777TIP3 OH293937 10.137 2.563 10.081 0.6258 -0.2566 0.3835 +60777TIP3 H193938 10.120 2.474 10.112 -1.1852 0.3250 1.1920 +60777TIP3 H293939 10.111 2.562 9.989 1.5467 -0.7915 0.1150 +60778TIP3 OH293940 9.447 4.055 15.995 -0.0394 0.0723 1.0254 +60778TIP3 H193941 9.499 4.108 15.935 1.0226 -0.0215 1.8233 +60778TIP3 H293942 9.442 3.969 15.954 -0.3807 0.3452 0.4909 +60779TIP3 OH293943 6.013 10.579 17.736 -0.0782 -0.6511 -0.3232 +60779TIP3 H193944 6.088 10.521 17.750 0.5584 0.1283 -0.4331 +60779TIP3 H293945 6.046 10.647 17.678 -0.8200 -0.1835 -0.2111 +60780TIP3 OH293946 8.750 3.683 15.686 -0.3338 -0.2569 0.1879 +60780TIP3 H193947 8.716 3.652 15.770 0.1810 -0.6929 0.2417 +60780TIP3 H293948 8.720 3.773 15.680 -1.3429 -0.5669 0.3122 +60781TIP3 OH293949 6.506 5.784 9.953 -0.6129 0.3065 -0.6456 +60781TIP3 H193950 6.544 5.844 10.017 0.5383 -1.2616 0.2237 +60781TIP3 H293951 6.580 5.762 9.896 -0.8379 -0.8193 -0.5116 +60782TIP3 OH293952 0.157 3.339 4.089 -0.5099 0.3555 0.4809 +60782TIP3 H193953 0.077 3.301 4.053 -1.1477 3.1124 -1.2982 +60782TIP3 H293954 0.226 3.275 4.068 -1.6928 -0.4648 -1.1363 +60783TIP3 OH293955 5.862 10.555 14.263 0.2124 -0.0569 0.0100 +60783TIP3 H193956 5.946 10.574 14.305 0.3306 1.1484 -0.7059 +60783TIP3 H293957 5.812 10.636 14.271 -0.4519 -0.3930 -0.5663 +60784TIP3 OH293958 8.092 0.355 7.973 0.1714 -1.0654 0.0426 +60784TIP3 H193959 8.172 0.322 7.931 -0.2898 0.9718 -2.7766 +60784TIP3 H293960 8.111 0.448 7.990 -0.8135 -1.1120 1.5648 +60785TIP3 OH293961 3.094 2.977 11.973 -0.1999 -0.4745 0.0596 +60785TIP3 H193962 3.149 3.050 12.001 -0.2408 -0.2520 -0.4210 +60785TIP3 H293963 3.005 3.007 11.992 -0.1935 -0.5708 0.2438 +60786TIP3 OH293964 0.987 8.557 2.821 -0.3414 0.5495 -0.0653 +60786TIP3 H193965 0.969 8.642 2.860 -3.9034 -0.1511 0.1812 +60786TIP3 H293966 0.961 8.567 2.729 -0.4464 -0.1270 -0.1174 +60787TIP3 OH293967 8.299 4.859 9.322 -0.3865 -0.1695 0.4439 +60787TIP3 H193968 8.224 4.917 9.314 -0.8593 -0.8475 -0.0739 +60787TIP3 H293969 8.268 4.786 9.376 -0.2543 -0.6924 -0.1720 +60788TIP3 OH293970 1.173 7.849 15.064 -0.2369 0.3503 -0.2580 +60788TIP3 H193971 1.181 7.800 15.146 -0.0722 -1.2728 -1.2030 +60788TIP3 H293972 1.161 7.940 15.092 1.4353 0.0863 1.5478 +60789TIP3 OH293973 8.313 9.719 14.030 0.2956 -0.1363 0.2554 +60789TIP3 H193974 8.334 9.657 14.100 1.3505 -0.9864 -0.7621 +60789TIP3 H293975 8.343 9.804 14.063 1.3117 -0.6194 0.6258 +60790TIP3 OH293976 5.681 8.064 23.377 0.1051 0.1305 -0.1103 +60790TIP3 H193977 5.711 8.150 23.408 1.9866 -0.4579 -0.2139 +60790TIP3 H293978 5.760 8.010 23.374 -1.1463 -1.8379 0.6300 +60791TIP3 OH293979 5.867 5.176 10.112 -0.1829 0.2032 0.0836 +60791TIP3 H193980 5.915 5.099 10.083 -1.7103 -0.5003 -0.6874 +60791TIP3 H293981 5.810 5.198 10.038 -1.8237 0.3362 1.3169 +60792TIP3 OH293982 5.855 8.868 14.592 0.1889 -0.7718 0.1083 +60792TIP3 H193983 5.853 8.834 14.503 -1.0518 -1.4724 0.3850 +60792TIP3 H293984 5.767 8.854 14.626 0.0012 1.4915 0.7245 +60793TIP3 OH293985 11.074 1.370 12.119 0.4555 0.4467 1.0172 +60793TIP3 H193986 10.994 1.404 12.078 0.1971 -0.3742 0.8307 +60793TIP3 H293987 11.136 1.443 12.113 0.1514 0.6399 -0.0372 +60794TIP3 OH293988 9.453 6.896 10.551 0.1335 0.2386 0.2663 +60794TIP3 H193989 9.500 6.961 10.603 -1.9252 2.1834 -0.1474 +60794TIP3 H293990 9.505 6.816 10.560 0.1604 0.4847 5.0113 +60795TIP3 OH293991 5.211 7.448 1.093 -0.2604 -0.4196 0.1811 +60795TIP3 H193992 5.215 7.544 1.088 1.9677 -0.4916 -0.3649 +60795TIP3 H293993 5.285 7.424 1.148 -1.1361 -1.8427 0.7988 +60796TIP3 OH293994 6.296 1.062 11.869 -0.8596 0.4270 0.2488 +60796TIP3 H193995 6.293 1.117 11.947 0.4664 0.2626 0.4409 +60796TIP3 H293996 6.321 1.122 11.799 -1.1272 0.3901 0.1176 +60797TIP3 OH293997 1.699 4.152 9.007 -0.4925 0.2589 0.1109 +60797TIP3 H193998 1.668 4.096 8.936 2.8907 -0.5339 -0.9244 +60797TIP3 H293999 1.732 4.231 8.964 1.6272 -0.2419 0.6657 +60798TIP3 OH294000 10.057 9.633 12.191 0.2906 -0.2698 0.0441 +60798TIP3 H194001 10.114 9.584 12.132 0.0806 0.5178 -0.8357 +60798TIP3 H294002 10.028 9.568 12.256 0.9081 -1.0390 -0.4359 +60799TIP3 OH294003 4.093 0.300 15.179 0.4480 -0.4660 0.0913 +60799TIP3 H194004 4.129 0.254 15.103 2.3543 3.1796 -1.4991 +60799TIP3 H294005 4.168 0.314 15.237 -0.5394 -1.2353 1.6199 +60800TIP3 OH294006 4.257 7.447 20.984 0.3642 0.0643 0.1630 +60800TIP3 H194007 4.322 7.383 20.956 1.0851 0.5191 0.7696 +60800TIP3 H294008 4.252 7.510 20.912 -0.7309 -0.9272 -0.6720 +60801TIP3 OH294009 10.681 1.395 13.842 -0.4776 0.1625 -0.7341 +60801TIP3 H194010 10.616 1.394 13.912 1.2067 0.2224 0.9074 +60801TIP3 H294011 10.673 1.309 13.800 -0.3979 -0.5327 0.6317 +60802TIP3 OH294012 5.887 0.138 0.825 0.2707 0.6477 0.0073 +60802TIP3 H194013 5.800 0.099 0.822 0.0116 1.2483 -0.5861 +60802TIP3 H294014 5.941 0.074 0.870 -0.3355 -0.0027 -0.1794 +60803TIP3 OH294015 10.404 11.236 12.928 0.4485 0.4152 -0.5061 +60803TIP3 H194016 10.472 11.212 12.865 1.4963 1.0973 0.3417 +60803TIP3 H294017 10.420 11.180 13.003 -0.9873 -0.6087 -0.9199 +60804TIP3 OH294018 10.835 1.428 9.588 -0.0574 0.0668 -0.2451 +60804TIP3 H194019 10.821 1.461 9.499 2.3352 0.2644 -0.6088 +60804TIP3 H294020 10.915 1.471 9.617 -0.3871 -0.5681 1.7564 +60805TIP3 OH294021 8.481 10.454 15.476 -0.1600 0.3883 0.1832 +60805TIP3 H194022 8.443 10.541 15.461 0.1607 0.1240 -2.8699 +60805TIP3 H294023 8.407 10.400 15.506 -0.9199 1.1887 -0.2002 +60806TIP3 OH294024 3.110 8.344 3.281 -0.0646 -0.1205 0.1756 +60806TIP3 H194025 3.201 8.373 3.273 -0.1155 0.4317 1.3439 +60806TIP3 H294026 3.101 8.273 3.217 0.6085 1.1530 -1.3781 +60807TIP3 OH294027 0.085 0.933 0.701 0.2367 -0.1739 -0.1545 +60807TIP3 H194028 -0.005 0.925 0.668 0.3816 -0.2775 -0.5327 +60807TIP3 H294029 0.133 0.974 0.629 0.3441 0.5388 0.3134 +60808TIP3 OH294030 10.989 8.558 10.876 -0.2468 -0.2960 0.3418 +60808TIP3 H194031 11.069 8.611 10.882 0.0665 -0.8979 2.7838 +60808TIP3 H294032 10.984 8.532 10.785 1.3998 1.1927 -0.2386 +60809TIP3 OH294033 7.639 4.582 10.670 0.1024 0.4326 0.4406 +60809TIP3 H194034 7.676 4.496 10.654 -0.5748 -0.1600 1.8947 +60809TIP3 H294035 7.714 4.641 10.671 0.6405 -0.2343 0.0515 +60810TIP3 OH294036 8.650 10.850 2.255 0.0084 -0.3549 0.2062 +60810TIP3 H194037 8.632 10.941 2.278 -1.1964 -0.4374 -0.3395 +60810TIP3 H294038 8.678 10.853 2.164 -1.9715 -0.6987 -0.4541 +60811TIP3 OH294039 0.184 7.202 14.084 0.2397 -0.0299 0.0921 +60811TIP3 H194040 0.120 7.232 14.019 -2.0006 -3.2898 0.5478 +60811TIP3 H294041 0.167 7.257 14.160 -1.1233 0.0477 -0.2349 +60812TIP3 OH294042 10.577 6.572 11.428 -0.1535 0.1153 0.1016 +60812TIP3 H194043 10.671 6.578 11.416 -0.1077 0.5136 0.6951 +60812TIP3 H294044 10.552 6.650 11.477 -0.5425 -0.8168 1.4628 +60813TIP3 OH294045 3.754 7.726 8.960 0.1750 0.0905 0.3726 +60813TIP3 H194046 3.718 7.754 8.876 -1.1226 0.9234 1.1676 +60813TIP3 H294047 3.848 7.744 8.952 0.1265 -0.1408 -0.9968 +60814TIP3 OH294048 6.173 11.553 12.854 -0.6171 -0.2346 -0.2902 +60814TIP3 H194049 6.221 11.477 12.887 2.9975 0.4539 -3.3359 +60814TIP3 H294050 6.129 11.522 12.775 1.7665 0.8516 -2.1810 +60815TIP3 OH294051 11.117 2.607 0.113 0.0697 -0.1545 0.2508 +60815TIP3 H194052 11.144 2.641 0.027 -2.4599 -0.2682 -0.6743 +60815TIP3 H294053 11.187 2.634 0.172 1.7363 0.2478 -1.7664 +60816TIP3 OH294054 2.680 1.014 15.328 -0.9009 0.1625 -0.7201 +60816TIP3 H194055 2.706 1.105 15.313 -2.7912 1.1312 1.2368 +60816TIP3 H294056 2.592 1.020 15.365 -0.6397 -2.4012 0.5573 +60817TIP3 OH294057 8.985 1.562 13.306 -0.7266 0.3533 -0.6637 +60817TIP3 H194058 8.992 1.657 13.304 -2.2303 0.5015 -0.5628 +60817TIP3 H294059 9.008 1.534 13.218 0.5974 0.7103 -0.4569 +60818TIP3 OH294060 2.209 1.258 1.877 -0.3611 0.3290 0.1974 +60818TIP3 H194061 2.245 1.326 1.820 2.0415 -0.3280 0.8455 +60818TIP3 H294062 2.195 1.184 1.819 -0.3785 0.4866 -0.0031 +60819TIP3 OH294063 -0.004 1.299 20.245 0.1784 0.2433 -0.2243 +60819TIP3 H194064 0.033 1.291 20.333 0.9848 0.3281 -0.5405 +60819TIP3 H294065 0.054 1.362 20.201 2.5926 -3.0334 -2.2147 +60820TIP3 OH294066 10.547 5.211 11.027 -0.7222 -0.0287 -0.1947 +60820TIP3 H194067 10.528 5.288 11.080 0.2227 -0.3358 0.6210 +60820TIP3 H294068 10.602 5.244 10.956 1.0491 -0.1823 1.0557 +60821TIP3 OH294069 7.407 6.780 14.826 0.4727 -0.1289 0.2844 +60821TIP3 H194070 7.409 6.876 14.821 -0.0061 0.0223 2.1517 +60821TIP3 H294071 7.367 6.761 14.911 0.0082 -2.0080 -0.2916 +60822TIP3 OH294072 4.927 3.496 12.257 -0.1255 -0.1874 -0.2309 +60822TIP3 H194073 4.844 3.539 12.237 0.3539 1.0127 0.3090 +60822TIP3 H294074 4.928 3.419 12.200 -0.8625 0.6727 -1.4424 +60823TIP3 OH294075 5.251 9.316 15.295 -0.0136 0.1913 -0.0963 +60823TIP3 H194076 5.205 9.239 15.262 1.4431 -0.7914 0.0785 +60823TIP3 H294077 5.205 9.339 15.376 -0.7320 -0.2152 -0.3793 +60824TIP3 OH294078 7.908 3.325 12.965 -0.3399 0.7365 0.5647 +60824TIP3 H194079 7.945 3.356 13.048 0.2813 2.1091 -0.1843 +60824TIP3 H294080 7.977 3.269 12.928 -0.0334 1.2575 0.3371 +60825TIP3 OH294081 6.521 4.424 22.087 -0.0634 -0.1888 -0.5627 +60825TIP3 H194082 6.588 4.446 22.023 0.4999 0.4077 0.2062 +60825TIP3 H294083 6.462 4.499 22.088 -0.8917 -0.8102 -1.4035 +60826TIP3 OH294084 8.669 8.229 14.554 0.0759 -0.3406 -0.5273 +60826TIP3 H194085 8.608 8.210 14.625 0.1062 -2.6782 -1.0334 +60826TIP3 H294086 8.614 8.237 14.476 0.1954 0.3910 -0.5431 +60827TIP3 OH294087 3.154 9.983 2.004 -0.5172 0.2205 -0.2358 +60827TIP3 H194088 3.146 9.920 2.075 -2.0766 -0.1995 -0.7464 +60827TIP3 H294089 3.207 9.939 1.938 -0.6261 -0.1112 -0.1027 +60828TIP3 OH294090 10.248 5.177 15.433 0.0855 0.0879 -0.3058 +60828TIP3 H194091 10.254 5.265 15.396 -0.1411 0.2311 -0.0031 +60828TIP3 H294092 10.202 5.126 15.366 -0.5864 0.4160 -0.1052 +60829TIP3 OH294093 4.106 8.649 2.449 0.6827 -0.5608 -0.0722 +60829TIP3 H194094 4.059 8.706 2.388 -0.4249 -0.7102 0.6341 +60829TIP3 H294095 4.184 8.622 2.400 -0.1780 -0.6728 -1.4406 +60830TIP3 OH294096 0.899 0.817 13.381 -0.5537 -0.2205 -0.2322 +60830TIP3 H194097 0.924 0.762 13.307 0.1298 0.8624 -0.8388 +60830TIP3 H294098 0.803 0.816 13.380 -0.5961 0.7343 -1.9204 +60831TIP3 OH294099 9.034 0.998 10.471 0.5228 0.2019 -0.1008 +60831TIP3 H194100 9.032 0.992 10.566 2.0684 -1.5131 -0.1238 +60831TIP3 H294101 8.967 0.937 10.441 -0.0773 0.8641 -0.1231 +60832TIP3 OH294102 10.581 8.449 10.222 0.5877 -0.7621 0.9826 +60832TIP3 H194103 10.532 8.523 10.185 2.2964 -0.2662 -0.4304 +60832TIP3 H294104 10.523 8.412 10.288 -0.6098 1.3990 1.2189 +60833TIP3 OH294105 3.128 5.913 2.999 -0.4050 0.1663 0.3986 +60833TIP3 H194106 3.042 5.871 2.992 -0.6346 0.6155 0.4779 +60833TIP3 H294107 3.146 5.946 2.911 0.0769 -0.6689 0.1753 +60834TIP3 OH294108 3.228 11.504 12.806 0.4832 0.1872 0.1805 +60834TIP3 H194109 3.308 11.549 12.781 0.4210 0.2297 0.0602 +60834TIP3 H294110 3.162 11.534 12.744 0.4531 -0.1027 0.0688 +60835TIP3 OH294111 2.595 1.584 2.134 0.3038 0.3571 0.1661 +60835TIP3 H194112 2.579 1.561 2.225 -0.0440 -0.4319 -0.0801 +60835TIP3 H294113 2.668 1.528 2.107 0.5607 0.7545 0.0277 +60836TIP3 OH294114 9.182 6.823 8.779 -0.2084 0.0967 -0.0639 +60836TIP3 H194115 9.113 6.858 8.723 -1.6175 -1.4669 0.6269 +60836TIP3 H294116 9.206 6.739 8.739 0.2409 -0.0581 0.5136 +60837TIP3 OH294117 3.076 11.026 20.215 -0.2066 0.5179 -0.0379 +60837TIP3 H194118 2.985 11.056 20.204 -1.2367 -2.4259 -0.4885 +60837TIP3 H294119 3.117 11.043 20.131 -1.9361 -2.6769 -1.7353 +60838TIP3 OH294120 9.920 2.187 16.593 -0.4842 -0.0770 -0.8940 +60838TIP3 H194121 9.864 2.197 16.516 2.3265 -2.7090 -3.5800 +60838TIP3 H294122 9.881 2.114 16.642 -1.1802 0.2859 -0.8982 +60839TIP3 OH294123 5.536 6.932 14.716 -0.6925 -0.2327 -0.2020 +60839TIP3 H194124 5.612 6.923 14.774 1.0581 0.3739 -2.2581 +60839TIP3 H294125 5.537 6.853 14.662 -1.4238 -0.1534 -0.3393 +60840TIP3 OH294126 7.159 1.931 9.059 -0.6788 -0.7478 0.4118 +60840TIP3 H194127 7.212 1.852 9.054 -0.0217 -0.3409 0.8415 +60840TIP3 H294128 7.196 1.981 9.132 -0.9883 0.0250 0.0599 +60841TIP3 OH294129 4.444 7.527 13.917 0.0624 -0.4842 0.0164 +60841TIP3 H194130 4.510 7.578 13.963 -0.2112 -0.8949 0.8855 +60841TIP3 H294131 4.493 7.469 13.859 0.5768 -1.8388 1.7192 +60842TIP3 OH294132 3.025 3.199 11.684 0.1284 -0.4403 0.3263 +60842TIP3 H194133 3.003 3.257 11.758 -0.1937 0.6436 -0.5893 +60842TIP3 H294134 2.944 3.151 11.668 -1.4936 2.7395 -2.3092 +60843TIP3 OH294135 1.065 10.815 10.298 -0.1382 0.3505 0.0606 +60843TIP3 H194136 0.980 10.784 10.265 -0.6960 0.2478 1.5325 +60843TIP3 H294137 1.126 10.745 10.274 -0.9127 -0.7051 1.0476 +60844TIP3 OH294138 9.696 3.667 13.656 0.1107 0.0765 0.2962 +60844TIP3 H194139 9.717 3.601 13.723 2.0567 1.1311 0.8256 +60844TIP3 H294140 9.764 3.656 13.590 -0.8451 0.1271 -0.7114 +60845TIP3 OH294141 7.450 0.862 10.950 0.3990 0.3593 -0.3634 +60845TIP3 H194142 7.379 0.824 10.897 -0.6527 0.6886 0.7614 +60845TIP3 H294143 7.483 0.788 11.001 0.3853 0.3475 -0.3708 +60846TIP3 OH294144 0.766 8.427 11.933 0.6311 -0.2875 -0.2274 +60846TIP3 H194145 0.843 8.482 11.948 2.4022 -1.8100 -2.8789 +60846TIP3 H294146 0.733 8.407 12.021 0.9071 3.4841 0.8799 +60847TIP3 OH294147 3.758 6.016 13.056 -0.0968 0.2351 -0.1195 +60847TIP3 H194148 3.696 6.033 13.128 -0.1052 0.5926 -0.2094 +60847TIP3 H294149 3.755 5.921 13.044 -0.8730 0.2792 -0.3387 +60848TIP3 OH294150 10.598 2.088 7.607 -0.2126 0.3392 0.2461 +60848TIP3 H194151 10.691 2.089 7.585 0.0086 -0.7151 1.0088 +60848TIP3 H294152 10.555 2.054 7.529 -0.0283 1.3364 -0.3008 +60849TIP3 OH294153 10.475 3.738 10.531 -0.0792 0.0764 0.0421 +60849TIP3 H194154 10.475 3.674 10.602 -2.4545 0.6389 0.6712 +60849TIP3 H294155 10.495 3.688 10.452 -1.1455 -1.3395 0.6232 +60850TIP3 OH294156 6.976 10.758 15.212 0.3623 0.2752 -0.0584 +60850TIP3 H194157 7.050 10.699 15.225 1.6950 2.0593 0.9717 +60850TIP3 H294158 6.982 10.784 15.120 1.6075 1.0811 0.2251 +60851TIP3 OH294159 8.166 1.404 0.815 -0.4388 0.2691 0.2755 +60851TIP3 H194160 8.129 1.492 0.799 0.9141 0.5320 -1.8158 +60851TIP3 H294161 8.116 1.347 0.757 -0.7172 -0.2121 0.9777 +60852TIP3 OH294162 0.655 7.995 3.470 0.5768 0.0720 -0.3604 +60852TIP3 H194163 0.678 8.081 3.506 0.9485 -0.5736 1.0210 +60852TIP3 H294164 0.739 7.952 3.455 0.4958 0.7828 -3.3233 +60853TIP3 OH294165 10.695 2.558 11.444 -0.1329 0.4149 -0.1850 +60853TIP3 H194166 10.768 2.587 11.389 0.4168 -0.4250 0.0764 +60853TIP3 H294167 10.654 2.487 11.394 -0.9318 1.0395 -0.4352 +60854TIP3 OH294168 1.805 5.458 10.337 -0.4538 -1.0276 -0.5078 +60854TIP3 H194169 1.719 5.496 10.355 0.6252 0.2386 2.5655 +60854TIP3 H294170 1.808 5.378 10.390 0.4110 -0.8255 -0.2380 +60855TIP3 OH294171 5.175 4.741 13.245 -0.1250 0.3494 0.1843 +60855TIP3 H194172 5.118 4.818 13.240 -0.8615 -0.2104 -0.3599 +60855TIP3 H294173 5.186 4.725 13.339 1.5763 2.2006 0.3563 +60856TIP3 OH294174 7.220 3.227 7.347 0.7510 -0.0979 0.0224 +60856TIP3 H194175 7.164 3.152 7.329 -1.5779 2.1671 -3.8029 +60856TIP3 H294176 7.307 3.201 7.315 0.4631 -1.6953 0.4683 +60857TIP3 OH294177 6.687 3.690 12.650 -0.3130 -0.1533 0.2963 +60857TIP3 H194178 6.765 3.644 12.682 0.4639 0.2326 -0.9508 +60857TIP3 H294179 6.722 3.765 12.601 -1.3443 -1.1071 -2.0487 +60858TIP3 OH294180 10.306 2.863 15.023 0.5394 0.2418 0.0388 +60858TIP3 H194181 10.342 2.951 15.036 0.9192 -0.0339 0.8931 +60858TIP3 H294182 10.300 2.853 14.928 0.9408 1.0098 -0.0698 +60859TIP3 OH294183 7.274 5.829 9.412 0.3188 -0.4567 0.3370 +60859TIP3 H194184 7.368 5.817 9.399 0.4616 0.0220 0.8750 +60859TIP3 H294185 7.246 5.884 9.339 0.6090 0.0380 0.5904 +60860TIP3 OH294186 8.900 7.206 9.962 -0.3070 -0.0663 0.3798 +60860TIP3 H194187 8.961 7.201 9.888 -1.0792 -0.6312 -0.2236 +60860TIP3 H294188 8.836 7.272 9.935 -0.3888 -0.0147 0.7011 +60861TIP3 OH294189 4.365 7.532 10.457 -0.2698 0.4197 -1.1259 +60861TIP3 H194190 4.388 7.505 10.368 -2.2347 1.2428 -1.9515 +60861TIP3 H294191 4.354 7.627 10.451 -1.1649 0.3918 -0.1962 +60862TIP3 OH294192 4.787 3.813 2.680 0.2568 -0.7888 0.3019 +60862TIP3 H194193 4.786 3.895 2.631 3.0004 -0.1593 1.1374 +60862TIP3 H294194 4.823 3.836 2.765 2.8292 -3.1039 -0.0199 +60863TIP3 OH294195 6.428 3.760 22.401 0.0597 -0.7243 0.2161 +60863TIP3 H194196 6.363 3.778 22.333 -0.1571 -1.1387 0.3129 +60863TIP3 H294197 6.399 3.811 22.476 -0.5185 -1.3916 0.4657 +60864TIP3 OH294198 8.306 0.809 13.021 0.0937 0.5551 0.0072 +60864TIP3 H194199 8.262 0.776 13.099 0.8719 -1.0978 -0.2199 +60864TIP3 H294200 8.372 0.743 13.000 2.2131 2.5621 -0.0862 +60865TIP3 OH294201 7.849 10.597 12.392 0.4828 0.0004 -0.1600 +60865TIP3 H194202 7.753 10.592 12.389 0.4693 -0.3991 0.7016 +60865TIP3 H294203 7.875 10.608 12.301 -0.3173 -1.3950 -0.5964 +60866TIP3 OH294204 7.390 7.314 15.045 -0.0002 1.2246 0.1341 +60866TIP3 H194205 7.440 7.377 14.993 -1.3871 1.3980 -1.0670 +60866TIP3 H294206 7.360 7.363 15.121 1.3327 1.2088 0.6894 +60867TIP3 OH294207 11.297 2.686 9.886 -0.2348 0.1086 0.0200 +60867TIP3 H194208 11.361 2.647 9.945 0.7210 1.5209 -0.0416 +60867TIP3 H294209 11.219 2.632 9.896 0.3369 -0.4709 1.5722 +60868TIP3 OH294210 3.755 10.608 20.668 -0.4239 -0.3085 -0.2254 +60868TIP3 H194211 3.835 10.658 20.683 -0.2982 -0.4752 -0.3435 +60868TIP3 H294212 3.748 10.600 20.573 -1.5106 1.2115 -0.3092 +60869TIP3 OH294213 9.401 4.617 14.530 0.1649 0.2451 0.1469 +60869TIP3 H194214 9.417 4.544 14.470 1.7447 0.2235 0.5487 +60869TIP3 H294215 9.428 4.694 14.481 0.0891 0.3888 0.3309 +60870TIP3 OH294216 7.275 4.663 9.742 0.0176 -0.0669 -0.4269 +60870TIP3 H194217 7.333 4.593 9.712 1.0652 1.2277 -1.5626 +60870TIP3 H294218 7.309 4.742 9.700 -2.1876 0.8557 -0.6077 +60871TIP3 OH294219 11.051 2.073 14.848 -0.9757 -0.1956 -0.7224 +60871TIP3 H194220 11.095 2.029 14.775 0.1578 -1.5909 0.7285 +60871TIP3 H294221 10.994 2.007 14.886 -0.5305 0.0636 0.4577 +60872TIP3 OH294222 3.416 0.126 13.746 -0.4256 -0.0953 -0.5503 +60872TIP3 H194223 3.431 0.193 13.680 -1.2814 0.8932 0.2135 +60872TIP3 H294224 3.503 0.102 13.777 -0.1255 1.2565 -0.2830 +60873TIP3 OH294225 6.457 10.013 8.725 0.2758 -0.2048 0.3122 +60873TIP3 H194226 6.517 10.086 8.741 0.7776 -0.8397 1.4953 +60873TIP3 H294227 6.428 9.987 8.813 -1.1166 -0.4261 -0.1948 +60874TIP3 OH294228 2.742 3.080 8.333 0.0708 0.4162 -0.4178 +60874TIP3 H194229 2.782 3.153 8.381 1.1359 -0.7096 0.4642 +60874TIP3 H294230 2.816 3.035 8.293 -0.4587 -0.8290 -0.0247 +60875TIP3 OH294231 11.496 0.165 8.143 -0.3637 0.0714 0.2856 +60875TIP3 H194232 11.441 0.243 8.156 0.4305 0.4825 1.2661 +60875TIP3 H294233 11.439 0.104 8.096 -1.7512 0.3863 1.4878 +60876TIP3 OH294234 7.447 2.115 10.748 0.0057 0.2160 0.3583 +60876TIP3 H194235 7.402 2.197 10.731 -0.7418 -0.1211 0.6669 +60876TIP3 H294236 7.512 2.137 10.815 -0.9883 0.3204 1.3106 +60877TIP3 OH294237 10.050 7.266 11.481 -0.1785 0.6595 0.3704 +60877TIP3 H194238 9.967 7.306 11.454 0.2942 1.1970 -0.3315 +60877TIP3 H294239 10.088 7.329 11.542 -0.7502 -0.0696 1.5369 +60878TIP3 OH294240 3.667 3.186 19.232 -0.8003 0.3503 -0.3769 +60878TIP3 H194241 3.714 3.256 19.277 -1.0156 -0.0037 0.4106 +60878TIP3 H294242 3.650 3.221 19.144 0.0745 0.8487 -0.3515 +60879TIP3 OH294243 5.075 4.841 12.121 0.0429 0.2141 -0.3386 +60879TIP3 H194244 5.070 4.867 12.213 1.0509 0.3455 -0.3150 +60879TIP3 H294245 5.071 4.923 12.073 1.8911 0.3570 -0.3113 +60880TIP3 OH294246 1.620 0.425 8.889 0.0267 0.3373 -0.3662 +60880TIP3 H194247 1.595 0.391 8.975 -1.2963 0.4367 -0.6874 +60880TIP3 H294248 1.545 0.406 8.833 1.3409 -0.8369 -1.8329 +60881TIP3 OH294249 5.949 4.472 12.182 0.3985 0.1067 -0.0228 +60881TIP3 H194250 5.901 4.401 12.224 -1.5480 1.7724 0.6984 +60881TIP3 H294251 6.026 4.429 12.145 0.1392 -2.0981 1.7559 +60882TIP3 OH294252 7.691 9.810 13.087 -0.4921 -0.0864 0.2487 +60882TIP3 H194253 7.628 9.752 13.043 -0.6981 0.0027 0.4226 +60882TIP3 H294254 7.742 9.752 13.143 -0.0201 -0.2491 -0.3363 +60883TIP3 OH294255 3.131 6.136 7.921 -0.2652 -0.2834 0.6957 +60883TIP3 H194256 3.173 6.201 7.864 -1.9503 0.1742 -0.0764 +60883TIP3 H294257 3.201 6.106 7.978 1.1151 0.4159 -0.5672 +60884TIP3 OH294258 2.036 4.535 9.981 -0.0874 0.3145 -0.6253 +60884TIP3 H194259 2.000 4.624 9.982 0.3737 0.5284 -1.4211 +60884TIP3 H294260 2.127 4.547 9.952 0.6197 -0.2155 1.2181 +60885TIP3 OH294261 2.177 5.064 11.282 -0.3574 0.0484 0.4647 +60885TIP3 H194262 2.266 5.092 11.306 0.1625 0.0907 -1.3424 +60885TIP3 H294263 2.188 5.023 11.196 -2.1209 0.1565 0.1598 +60886TIP3 OH294264 1.878 8.122 10.618 0.3902 0.3119 1.0530 +60886TIP3 H194265 1.806 8.059 10.622 0.2709 0.2772 -0.7900 +60886TIP3 H294266 1.956 8.069 10.602 0.2433 0.5904 -0.8467 +60887TIP3 OH294267 2.498 8.454 12.620 0.3126 -0.1999 -0.2572 +60887TIP3 H194268 2.548 8.375 12.639 2.9073 0.9551 -1.7375 +60887TIP3 H294269 2.453 8.436 12.537 0.5054 -0.2791 -0.3424 +60888TIP3 OH294270 10.128 1.856 9.769 -0.1830 0.2400 0.0272 +60888TIP3 H194271 10.205 1.895 9.810 0.4457 -1.9683 1.0845 +60888TIP3 H294272 10.054 1.911 9.798 0.6574 0.7464 1.2606 +60889TIP3 OH294273 2.119 1.899 11.931 0.2635 -0.0983 -0.2754 +60889TIP3 H194274 2.208 1.869 11.950 -0.1845 -1.5078 -0.3051 +60889TIP3 H294275 2.129 1.992 11.908 1.6884 -0.1849 -0.0692 +60890TIP3 OH294276 9.059 6.149 14.875 0.6921 -0.3664 -0.0907 +60890TIP3 H194277 9.028 6.152 14.785 -0.1411 -0.0169 0.1967 +60890TIP3 H294278 9.121 6.221 14.883 -0.3413 0.5428 -0.0016 +60891TIP3 OH294279 8.936 3.250 12.858 0.1769 0.2910 0.3777 +60891TIP3 H194280 8.863 3.283 12.910 -0.3457 0.4431 -0.4394 +60891TIP3 H294281 8.900 3.237 12.770 1.4745 1.7725 -0.4374 +60892TIP3 OH294282 5.997 8.437 8.855 0.1249 -0.0877 0.0962 +60892TIP3 H194283 5.985 8.430 8.761 1.4855 0.4090 -0.1355 +60892TIP3 H294284 5.927 8.496 8.884 0.0374 0.1899 -0.6795 +60893TIP3 OH294285 0.603 9.038 8.552 0.0789 -0.2040 0.4079 +60893TIP3 H194286 0.599 9.124 8.593 1.4779 0.4147 -0.6749 +60893TIP3 H294287 0.561 8.980 8.615 -1.0050 1.2711 1.1127 +60894TIP3 OH294288 6.719 8.097 8.618 0.4940 -0.6937 0.0615 +60894TIP3 H194289 6.792 8.127 8.671 0.2705 -0.0142 -0.0142 +60894TIP3 H294290 6.751 8.103 8.528 -0.0989 0.8965 -0.0701 +60895TIP3 OH294291 10.731 7.013 12.546 -0.3068 -0.3989 -0.0623 +60895TIP3 H194292 10.718 6.960 12.467 -0.1963 -0.3150 -0.1357 +60895TIP3 H294293 10.643 7.040 12.572 -0.3777 -0.7216 0.0466 +60896TIP3 OH294294 0.919 7.774 12.077 0.9604 0.2210 0.1037 +60896TIP3 H194295 1.005 7.808 12.051 1.3180 0.3061 1.3274 +60896TIP3 H294296 0.900 7.818 12.160 0.3806 -0.8580 0.5660 +60897TIP3 OH294297 3.951 10.681 10.190 0.3761 -0.3348 -0.0814 +60897TIP3 H194298 3.862 10.650 10.172 0.1490 0.8839 -1.1981 +60897TIP3 H294299 3.945 10.777 10.186 2.1500 -0.2231 -2.5251 +60898TIP3 OH294300 5.222 3.703 13.302 -0.6305 -0.4320 0.2760 +60898TIP3 H194301 5.231 3.642 13.375 1.7961 2.3822 2.5881 +60898TIP3 H294302 5.300 3.688 13.248 -0.0087 0.5289 0.8691 +60899TIP3 OH294303 9.780 9.026 0.823 -0.1357 0.1915 -0.4858 +60899TIP3 H194304 9.825 9.083 0.761 0.3068 0.0373 -0.3172 +60899TIP3 H294305 9.703 9.075 0.851 -1.2512 -0.3867 -2.3708 +60900TIP3 OH294306 10.370 5.467 13.642 0.9500 0.8213 -1.1048 +60900TIP3 H194307 10.416 5.396 13.687 1.5213 0.9234 -1.5131 +60900TIP3 H294308 10.317 5.509 13.711 -1.7754 -1.8086 -1.3765 +60901TIP3 OH294309 6.877 3.223 8.541 -0.2200 -0.3024 0.2244 +60901TIP3 H194310 6.907 3.140 8.577 0.8224 -0.1573 -0.2774 +60901TIP3 H294311 6.957 3.267 8.512 -0.9847 -0.6062 -2.6811 +60902TIP3 OH294312 2.530 9.792 15.269 0.7094 -0.0182 -0.4138 +60902TIP3 H194313 2.492 9.875 15.297 0.6192 -0.2092 0.0380 +60902TIP3 H294314 2.553 9.806 15.177 1.1593 0.6651 -0.2045 +60903TIP3 OH294315 1.871 3.917 11.464 0.0234 0.3946 0.0182 +60903TIP3 H194316 1.782 3.893 11.439 -0.2139 1.3960 -0.1292 +60903TIP3 H294317 1.919 3.920 11.382 0.3883 -0.8535 0.1645 +60904TIP3 OH294318 10.233 1.103 20.221 -0.2504 -0.5188 0.0203 +60904TIP3 H194319 10.290 1.154 20.279 0.4613 0.7877 -1.7208 +60904TIP3 H294320 10.145 1.135 20.239 -0.3277 -1.6607 1.8565 +60905TIP3 OH294321 7.116 11.646 12.253 0.0959 0.7633 0.1311 +60905TIP3 H194322 7.157 11.675 12.334 1.2830 1.8695 -0.8244 +60905TIP3 H294323 7.178 11.583 12.216 -1.9000 -2.2701 1.5841 +60906TIP3 OH294324 6.939 6.113 0.916 -0.1978 0.0851 0.8242 +60906TIP3 H194325 6.915 6.206 0.907 -1.5442 -0.0176 2.6853 +60906TIP3 H294326 6.913 6.073 0.833 0.2654 1.3327 0.0529 +60907TIP3 OH294327 5.530 5.561 8.948 0.0539 0.3479 0.0685 +60907TIP3 H194328 5.478 5.528 9.021 -0.4784 0.0183 -0.4544 +60907TIP3 H294329 5.483 5.532 8.869 1.2227 -0.2853 -0.4234 +60908TIP3 OH294330 0.131 1.591 9.477 -0.7325 0.1348 0.4042 +60908TIP3 H194331 0.173 1.523 9.530 -0.1230 0.6833 0.6483 +60908TIP3 H294332 0.053 1.550 9.441 -0.8971 -0.3893 1.3448 +60909TIP3 OH294333 1.181 4.126 13.650 -0.0108 -0.3466 0.4857 +60909TIP3 H194334 1.259 4.081 13.682 -0.2542 -0.0837 1.4793 +60909TIP3 H294335 1.120 4.055 13.628 0.6601 -0.5680 -0.7445 +60910TIP3 OH294336 0.411 6.800 0.207 -0.0007 0.6383 -0.0957 +60910TIP3 H194337 0.472 6.854 0.257 -1.7074 0.7765 1.9868 +60910TIP3 H294338 0.425 6.712 0.240 -0.3060 0.5291 -0.2578 +60911TIP3 OH294339 1.494 8.267 12.600 -0.7298 -0.3759 0.3969 +60911TIP3 H194340 1.527 8.219 12.675 1.2027 -1.0963 -0.8375 +60911TIP3 H294341 1.440 8.204 12.552 -1.0135 -0.2605 0.5592 +60912TIP3 OH294342 10.105 11.015 8.257 0.6437 0.6678 0.4174 +60912TIP3 H194343 10.042 10.961 8.211 0.3696 1.8248 -0.6295 +60912TIP3 H294344 10.099 11.101 8.215 1.2524 1.4481 1.8276 +60913TIP3 OH294345 7.632 4.039 13.905 1.0196 -0.2653 0.3558 +60913TIP3 H194346 7.540 4.013 13.911 0.8908 0.2621 0.7191 +60913TIP3 H294347 7.653 4.074 13.991 0.6204 2.6278 -0.6130 +60914TIP3 OH294348 6.414 10.106 9.232 0.1483 -0.0372 -0.2026 +60914TIP3 H194349 6.489 10.146 9.277 0.6876 0.5031 -1.5429 +60914TIP3 H294350 6.392 10.168 9.163 -1.0250 -0.5913 -0.3386 +60915TIP3 OH294351 3.554 10.425 8.570 -0.4928 0.0353 0.1226 +60915TIP3 H194352 3.613 10.497 8.547 -0.0272 -0.1853 0.5964 +60915TIP3 H294353 3.613 10.351 8.587 -1.0393 -1.5944 -3.9803 +60916TIP3 OH294354 9.188 4.340 9.933 -0.4503 0.0954 0.0157 +60916TIP3 H194355 9.184 4.398 9.857 0.0141 -0.4201 -0.4112 +60916TIP3 H294356 9.146 4.259 9.904 -1.3819 0.3164 0.7109 +60917TIP3 OH294357 6.940 1.668 16.770 0.1871 0.3468 -0.3112 +60917TIP3 H194358 6.861 1.722 16.774 -0.2577 -0.3497 2.0987 +60917TIP3 H294359 7.008 1.726 16.736 -0.4561 2.2357 1.4134 +60918TIP3 OH294360 7.761 6.150 10.535 0.0302 0.2865 -0.5688 +60918TIP3 H194361 7.688 6.097 10.502 -0.0410 0.6593 -1.0265 +60918TIP3 H294362 7.839 6.112 10.494 0.2536 -0.8814 0.8640 +60919TIP3 OH294363 3.316 7.019 13.705 -0.4579 0.1091 0.1499 +60919TIP3 H194364 3.272 6.955 13.761 0.8075 0.2859 1.3968 +60919TIP3 H294365 3.363 7.076 13.765 -0.0626 1.0853 -1.0406 +60920TIP3 OH294366 2.187 0.824 11.172 0.6538 -0.3972 0.4306 +60920TIP3 H194367 2.230 0.745 11.205 0.7655 -0.9197 -0.9043 +60920TIP3 H294368 2.209 0.827 11.079 0.5642 1.1647 0.4244 +60921TIP3 OH294369 10.371 11.269 14.733 0.0235 -0.2522 -0.2045 +60921TIP3 H194370 10.359 11.311 14.648 -0.0618 -0.9282 -0.5349 +60921TIP3 H294371 10.290 11.287 14.781 -0.0390 -0.1016 -0.3686 +60922TIP3 OH294372 10.290 0.922 10.422 -0.2657 -0.0149 0.5305 +60922TIP3 H194373 10.300 0.998 10.478 -1.5766 1.6071 -1.2960 +60922TIP3 H294374 10.280 0.958 10.334 0.5483 -2.3859 -0.6223 +60923TIP3 OH294375 8.581 8.160 10.019 0.2413 0.0242 -0.1306 +60923TIP3 H194376 8.631 8.216 10.079 -0.0290 0.2194 -0.0819 +60923TIP3 H294377 8.532 8.101 10.076 0.6251 -0.3469 -0.1872 +60924TIP3 OH294378 3.644 11.355 15.036 0.3935 -0.2532 0.3795 +60924TIP3 H194379 3.627 11.445 15.009 2.9172 0.0243 -0.6340 +60924TIP3 H294380 3.712 11.362 15.103 1.0075 -1.4060 -0.0877 +60925TIP3 OH294381 5.251 9.824 12.133 -0.4287 -0.1300 0.2479 +60925TIP3 H194382 5.241 9.879 12.055 -1.2929 -1.3175 -0.5353 +60925TIP3 H294383 5.174 9.844 12.187 -0.3567 -0.0281 0.3120 +60926TIP3 OH294384 9.832 0.204 15.702 -0.4092 -0.2572 -0.1195 +60926TIP3 H194385 9.766 0.266 15.733 -0.6522 -1.6105 2.2728 +60926TIP3 H294386 9.913 0.255 15.700 -0.6324 0.2314 1.6309 +60927TIP3 OH294387 9.761 2.799 9.542 -0.0221 0.3659 -0.1051 +60927TIP3 H194388 9.770 2.712 9.583 2.9971 -0.1224 -1.5104 +60927TIP3 H294389 9.839 2.846 9.571 -0.3839 1.7472 -1.3143 +60928TIP3 OH294390 3.257 9.947 9.179 -0.1682 -0.1815 0.3517 +60928TIP3 H194391 3.189 9.932 9.114 -0.6453 -1.4496 1.0824 +60928TIP3 H294392 3.215 9.924 9.263 0.9701 -0.4146 0.8832 +60929TIP3 OH294393 6.076 9.890 13.674 -0.1630 -0.3748 -0.5665 +60929TIP3 H194394 6.142 9.947 13.635 -0.9215 0.6585 -0.3908 +60929TIP3 H294395 6.113 9.802 13.667 1.3137 0.1900 -0.2940 +60930TIP3 OH294396 11.721 3.052 13.125 -0.0390 0.1751 -0.1398 +60930TIP3 H194397 11.654 3.005 13.075 1.4835 -0.3157 -1.8128 +60930TIP3 H294398 11.694 3.144 13.122 -2.2190 -0.3056 1.8359 +60931TIP3 OH294399 0.376 5.733 10.269 -0.7008 0.3239 0.4624 +60931TIP3 H194400 0.382 5.813 10.321 0.6293 0.8428 -0.4236 +60931TIP3 H294401 0.358 5.664 10.333 -0.1431 1.0879 1.4753 +60932TIP3 OH294402 2.435 0.683 12.565 -0.2358 0.6780 -0.5443 +60932TIP3 H194403 2.462 0.772 12.545 0.0494 0.8122 0.3962 +60932TIP3 H294404 2.461 0.670 12.656 -0.4071 -0.3129 -0.6257 +60933TIP3 OH294405 0.560 11.519 9.651 -0.1777 -0.1725 -0.0200 +60933TIP3 H194406 0.615 11.581 9.603 0.6371 -1.7278 -1.1985 +60933TIP3 H294407 0.528 11.569 9.726 0.0730 1.7921 -1.1312 +60934TIP3 OH294408 8.457 5.252 10.129 0.6157 0.6712 -0.1188 +60934TIP3 H194409 8.510 5.298 10.195 2.2116 -0.4586 -0.5650 +60934TIP3 H294410 8.404 5.190 10.180 -0.6224 2.0438 0.3612 +60935TIP3 OH294411 3.666 2.747 10.379 -0.6568 0.0259 0.4281 +60935TIP3 H194412 3.674 2.842 10.368 1.2200 -0.1016 0.2474 +60935TIP3 H294413 3.704 2.730 10.466 1.5563 -0.7805 -0.6212 +60936TIP3 OH294414 3.055 0.755 13.114 -0.2812 0.2981 0.0827 +60936TIP3 H194415 3.003 0.800 13.047 -1.7891 -0.9259 0.3687 +60936TIP3 H294416 3.146 0.771 13.089 -0.7745 1.9067 -0.8622 +60937TIP3 OH294417 0.434 7.521 14.653 -0.2580 0.7379 -0.2915 +60937TIP3 H194418 0.451 7.427 14.655 -0.1314 0.7656 1.6425 +60937TIP3 H294419 0.517 7.561 14.627 -0.2407 0.3357 -0.8623 +60938TIP3 OH294420 5.075 10.492 8.551 0.2991 -0.5595 -0.7885 +60938TIP3 H194421 5.006 10.554 8.576 1.3304 0.9542 -1.5322 +60938TIP3 H294422 5.155 10.529 8.589 1.1918 -0.5533 -2.5966 +60939TIP3 OH294423 3.675 0.736 14.088 -0.2580 1.1788 -0.0494 +60939TIP3 H194424 3.652 0.652 14.129 1.2909 1.2593 1.0502 +60939TIP3 H294425 3.686 0.714 13.995 -1.4937 0.5156 -0.0625 +60940TIP3 OH294426 10.779 1.562 10.462 -0.0571 0.0946 -0.1476 +60940TIP3 H194427 10.713 1.544 10.395 0.8558 1.2767 -1.4567 +60940TIP3 H294428 10.855 1.511 10.434 0.8958 1.9073 -1.0508 +60941TIP3 OH294429 6.709 4.693 13.414 0.4582 0.3350 0.9149 +60941TIP3 H194430 6.773 4.704 13.343 -2.0939 1.6331 -1.3710 +60941TIP3 H294431 6.712 4.776 13.462 -1.4141 1.6573 -1.0358 +60942TIP3 OH294432 5.840 4.678 8.416 0.2089 0.0412 0.4945 +60942TIP3 H194433 5.933 4.666 8.397 -0.1521 -1.1667 -0.6641 +60942TIP3 H294434 5.801 4.699 8.331 -0.6955 -0.2368 0.8324 +60943TIP3 OH294435 10.924 6.563 0.506 0.4645 0.4962 -0.4792 +60943TIP3 H194436 10.908 6.567 0.600 0.3369 -2.6935 -0.2671 +60943TIP3 H294437 10.838 6.582 0.466 0.4544 1.5516 0.0140 +60944TIP3 OH294438 1.621 9.617 8.830 -0.0292 -0.5886 -0.7297 +60944TIP3 H194439 1.657 9.704 8.849 0.3979 -0.5232 -1.7767 +60944TIP3 H294440 1.534 9.635 8.794 -0.6415 -0.6938 0.6177 +60945TIP3 OH294441 1.518 3.844 13.124 -0.2703 0.1415 0.1929 +60945TIP3 H194442 1.460 3.792 13.180 0.4430 -0.5139 0.3437 +60945TIP3 H294443 1.521 3.930 13.166 1.6926 -0.8339 2.2639 +60946TIP3 OH294444 11.173 7.379 15.898 0.3026 -0.8866 0.0753 +60946TIP3 H194445 11.186 7.285 15.881 1.6395 -0.4306 -1.7745 +60946TIP3 H294446 11.231 7.422 15.836 1.0257 1.1667 2.0438 +60947TIP3 OH294447 9.183 6.999 9.352 0.0088 -0.6014 -0.0300 +60947TIP3 H194448 9.176 6.984 9.447 -1.9485 1.4516 0.2364 +60947TIP3 H294449 9.095 6.981 9.319 0.6755 -1.3129 -1.4905 +60948TIP3 OH294450 7.423 3.515 14.637 -0.3229 0.2004 -0.5431 +60948TIP3 H194451 7.464 3.503 14.551 0.1248 1.0586 -0.4587 +60948TIP3 H294452 7.397 3.607 14.639 0.7389 0.5059 0.6886 +60949TIP3 OH294453 10.458 3.774 13.819 0.0650 -0.0541 -0.3076 +60949TIP3 H194454 10.455 3.836 13.893 -1.6990 0.0133 -0.3893 +60949TIP3 H294455 10.503 3.697 13.854 -0.6167 0.0348 0.8154 +60950TIP3 OH294456 6.151 10.123 9.815 0.2619 -0.0686 -0.2594 +60950TIP3 H194457 6.101 10.144 9.736 -0.0855 -1.1343 -0.3346 +60950TIP3 H294458 6.170 10.029 9.808 0.3551 -0.1512 0.8486 +60951TIP3 OH294459 8.549 0.782 11.502 -0.0349 0.6995 -0.1630 +60951TIP3 H194460 8.620 0.790 11.437 0.0033 -0.9163 -0.3675 +60951TIP3 H294461 8.594 0.775 11.586 0.0560 -0.1254 -0.2724 +60952TIP3 OH294462 7.259 8.295 1.268 0.2646 -0.0266 -0.2179 +60952TIP3 H194463 7.333 8.236 1.256 0.7828 0.8220 -1.4187 +60952TIP3 H294464 7.283 8.348 1.343 0.6087 -0.1581 -0.2310 +60953TIP3 OH294465 3.501 9.802 12.770 -0.0465 -0.1929 -0.6929 +60953TIP3 H194466 3.525 9.841 12.854 -0.2344 0.4621 -0.9442 +60953TIP3 H294467 3.436 9.861 12.733 1.6634 0.7533 -2.3432 +60954TIP3 OH294468 1.708 1.407 14.650 -0.0942 -0.2640 -0.3494 +60954TIP3 H194469 1.669 1.335 14.601 -0.9826 1.5194 -2.4183 +60954TIP3 H294470 1.636 1.470 14.660 0.9218 0.7947 0.4803 +60955TIP3 OH294471 3.890 10.782 13.722 0.2795 -0.4657 -1.1481 +60955TIP3 H194472 3.842 10.766 13.804 0.7170 1.7662 -0.3940 +60955TIP3 H294473 3.827 10.827 13.665 1.1172 1.7276 -0.4560 +60956TIP3 OH294474 9.336 1.141 1.214 0.2090 -0.5449 0.6465 +60956TIP3 H194475 9.409 1.089 1.180 0.6175 0.7603 -0.5668 +60956TIP3 H294476 9.376 1.225 1.238 -0.0253 -1.3529 4.5498 +60957TIP3 OH294477 6.289 10.194 13.428 0.2490 0.3788 0.6409 +60957TIP3 H194478 6.335 10.263 13.477 0.5732 -0.3382 1.3639 +60957TIP3 H294479 6.358 10.132 13.404 -0.1453 -0.0359 0.5863 +60958TIP3 OH294480 11.371 11.229 0.715 -0.4908 -0.0276 -0.1748 +60958TIP3 H194481 11.372 11.210 0.622 -1.2708 -1.5919 0.1001 +60958TIP3 H294482 11.462 11.253 0.736 -0.6310 1.9367 -1.5987 +60959TIP3 OH294483 0.114 8.327 13.611 0.2682 -0.5033 -0.2735 +60959TIP3 H194484 0.130 8.241 13.650 -0.9263 -1.1750 -1.2141 +60959TIP3 H294485 0.134 8.389 13.681 1.2676 -1.5222 0.3813 +60960TIP3 OH294486 10.761 2.942 9.362 0.1111 0.0506 -0.1912 +60960TIP3 H194487 10.729 2.970 9.277 -0.7894 3.6284 1.1230 +60960TIP3 H294488 10.748 3.018 9.419 2.6722 -1.3896 2.6466 +60961TIP3 OH294489 3.166 3.428 12.662 0.1237 -0.1065 -0.9056 +60961TIP3 H194490 3.106 3.377 12.608 -3.6121 1.5297 1.2821 +60961TIP3 H294491 3.178 3.376 12.741 -1.5329 1.0951 0.2026 +60962TIP3 OH294492 0.089 9.014 8.861 0.3150 0.2789 -0.2881 +60962TIP3 H194493 0.106 8.948 8.929 -0.1221 1.3155 0.8759 +60962TIP3 H294494 0.177 9.043 8.834 0.4999 -0.4438 -0.4833 +60963TIP3 OH294495 0.490 7.679 13.272 -0.1763 -0.5970 -0.0918 +60963TIP3 H194496 0.576 7.664 13.311 -0.5322 -0.8827 0.5937 +60963TIP3 H294497 0.428 7.649 13.338 -0.8330 0.4634 -0.2019 +60964TIP3 OH294498 11.685 6.307 9.201 -0.5029 0.3498 -0.1389 +60964TIP3 H194499 11.621 6.274 9.263 -0.0583 0.2856 0.2914 +60964TIP3 H294500 11.768 6.305 9.249 -0.3482 1.4041 -0.3504 +60965TIP3 OH294501 11.049 0.033 0.222 -0.2830 -0.5099 -0.4347 +60965TIP3 H194502 10.976 0.044 0.282 2.0373 -0.3964 2.5727 +60965TIP3 H294503 11.124 0.074 0.265 2.1410 -2.6548 -2.1908 +60966TIP3 OH294504 1.199 8.766 13.346 -0.2669 -0.3116 0.5517 +60966TIP3 H194505 1.245 8.837 13.389 0.8745 -1.4406 1.2444 +60966TIP3 H294506 1.201 8.789 13.253 0.0836 0.5518 0.7658 +60967TIP3 OH294507 7.144 6.156 10.909 0.1113 0.0397 0.0536 +60967TIP3 H194508 7.087 6.232 10.921 0.5536 0.4114 -0.1605 +60967TIP3 H294509 7.086 6.086 10.881 0.0007 0.8979 -2.0617 +60968TIP3 OH294510 5.887 11.126 13.304 -0.0187 -0.4510 0.3311 +60968TIP3 H194511 5.812 11.145 13.249 0.6154 -0.6051 -0.6137 +60968TIP3 H294512 5.942 11.068 13.251 1.1276 0.2534 0.6986 +60969TIP3 OH294513 3.256 0.403 13.805 0.1994 0.1829 0.3520 +60969TIP3 H194514 3.337 0.389 13.755 0.2085 2.3025 -0.3139 +60969TIP3 H294515 3.192 0.347 13.761 0.3329 1.5975 -1.8161 +60970TIP3 OH294516 3.754 6.118 12.212 0.0982 0.4102 -0.0374 +60970TIP3 H194517 3.664 6.123 12.178 -0.1458 -0.0248 0.5169 +60970TIP3 H294518 3.808 6.103 12.135 -0.4073 -0.2504 -0.2754 +60971TIP3 OH294519 6.826 6.204 9.332 -0.1004 0.0685 -0.3928 +60971TIP3 H194520 6.866 6.235 9.412 -2.1382 -0.7305 1.0247 +60971TIP3 H294521 6.892 6.147 9.292 0.9642 0.5449 0.6501 +60972TIP3 OH294522 1.700 1.599 2.873 0.0738 0.2338 0.2673 +60972TIP3 H194523 1.755 1.644 2.808 2.0093 -0.8387 1.0811 +60972TIP3 H294524 1.749 1.605 2.955 -2.0694 1.0782 1.5692 +60973TIP3 OH294525 4.066 11.433 20.794 -0.1076 -0.4227 0.3656 +60973TIP3 H194526 4.069 11.413 20.888 1.1402 1.0703 0.6773 +60973TIP3 H294527 3.975 11.415 20.769 -0.7486 0.1851 2.0986 +60974TIP3 OH294528 2.829 6.848 14.837 -0.0471 0.3162 0.1858 +60974TIP3 H194529 2.882 6.900 14.897 0.9396 0.2035 -0.5541 +60974TIP3 H294530 2.820 6.903 14.759 3.3401 -1.5280 -1.7266 +60975TIP3 OH294531 6.314 9.943 8.498 -0.2011 -0.5077 0.3329 +60975TIP3 H194532 6.385 9.941 8.563 1.0937 -1.3115 -1.0617 +60975TIP3 H294533 6.310 10.034 8.469 0.5674 -0.5492 0.0961 +60976TIP3 OH294534 1.301 10.197 14.720 -0.3059 0.3381 -0.2885 +60976TIP3 H194535 1.228 10.259 14.732 -0.3478 0.2494 -0.0759 +60976TIP3 H294536 1.258 10.112 14.712 -0.1620 0.0375 1.5987 +60977TIP3 OH294537 4.670 4.385 12.815 -0.2607 0.0815 0.3530 +60977TIP3 H194538 4.636 4.435 12.741 1.5989 0.1620 -0.5145 +60977TIP3 H294539 4.697 4.453 12.878 -0.3866 0.0662 0.4238 +60978TIP3 OH294540 9.779 8.473 12.945 -0.1787 -0.6334 -0.4505 +60978TIP3 H194541 9.726 8.422 12.883 1.0411 -2.4492 -0.0855 +60978TIP3 H294542 9.808 8.408 13.010 1.3199 0.5726 0.1344 +60979TIP3 OH294543 7.045 3.746 16.491 -0.8048 0.3890 0.4143 +60979TIP3 H194544 7.020 3.833 16.459 0.9819 0.1496 -1.8922 +60979TIP3 H294545 7.139 3.741 16.476 -0.8869 -2.0038 0.3542 +60980TIP3 OH294546 3.893 5.128 22.536 0.3091 0.3705 0.3520 +60980TIP3 H194547 3.875 5.127 22.442 0.9112 0.3017 0.2300 +60980TIP3 H294548 3.961 5.195 22.546 1.5194 -0.8438 0.4908 +60981TIP3 OH294549 7.782 1.124 10.185 0.1845 -0.4101 0.3466 +60981TIP3 H194550 7.748 1.212 10.201 -1.8356 -1.3180 1.4142 +60981TIP3 H294551 7.788 1.117 10.090 -1.1988 0.3622 0.1718 +60982TIP3 OH294552 6.454 3.821 4.314 0.3675 -0.2133 -0.3118 +60982TIP3 H194553 6.545 3.803 4.337 0.0938 0.7563 1.6992 +60982TIP3 H294554 6.422 3.878 4.383 -0.8134 2.3234 -2.7411 +60983TIP3 OH294555 6.035 9.068 10.393 0.1432 0.8378 0.0893 +60983TIP3 H194556 6.096 9.082 10.467 1.0509 2.7088 -0.9250 +60983TIP3 H294557 5.951 9.049 10.435 1.1778 -0.8453 1.5530 +60984TIP3 OH294558 5.008 8.313 14.596 -0.8678 0.4188 0.2875 +60984TIP3 H194559 5.051 8.254 14.658 -0.3057 0.6536 0.1182 +60984TIP3 H294560 5.041 8.286 14.510 -0.3230 1.2190 0.2379 +60985TIP3 OH294561 6.796 2.968 13.108 0.1517 0.3233 0.6158 +60985TIP3 H194562 6.837 3.012 13.182 0.5516 -0.9150 1.1533 +60985TIP3 H294563 6.839 2.882 13.104 -2.1395 -0.9148 0.9980 +60986TIP3 OH294564 11.272 5.687 7.919 0.1132 -0.0470 0.1849 +60986TIP3 H194565 11.182 5.659 7.903 0.3059 -0.2170 -0.6378 +60986TIP3 H294566 11.290 5.751 7.850 0.8507 -0.5443 -0.0986 +60987TIP3 OH294567 3.287 9.390 8.411 0.5145 0.3724 0.1030 +60987TIP3 H194568 3.362 9.445 8.387 2.0336 -0.8536 1.7369 +60987TIP3 H294569 3.274 9.408 8.504 2.0145 -2.9158 1.1097 +60988TIP3 OH294570 4.837 1.049 21.571 0.1295 0.5344 0.7034 +60988TIP3 H194571 4.800 1.001 21.645 -0.5131 -1.3055 -0.7501 +60988TIP3 H294572 4.787 1.131 21.568 0.5518 0.9116 2.6079 +60989TIP3 OH294573 4.172 7.185 12.603 -0.0786 -0.3903 0.2555 +60989TIP3 H194574 4.166 7.104 12.552 -1.2651 0.2142 -0.6103 +60989TIP3 H294575 4.104 7.176 12.671 0.3998 -0.4973 0.7273 +60990TIP3 OH294576 6.989 7.627 13.766 -0.3276 0.0271 0.1688 +60990TIP3 H194577 6.927 7.605 13.697 0.2824 -0.4264 -0.2474 +60990TIP3 H294578 6.948 7.597 13.847 -1.2670 1.0029 0.0777 +60991TIP3 OH294579 10.440 7.888 13.810 -0.1146 0.3684 -0.6030 +60991TIP3 H194580 10.455 7.911 13.718 0.2728 -1.1828 -0.9466 +60991TIP3 H294581 10.509 7.826 13.831 0.0244 0.9906 0.8728 +60992TIP3 OH294582 8.828 0.356 9.727 -0.9258 -0.4641 0.4065 +60992TIP3 H194583 8.743 0.324 9.697 -0.4027 -0.2204 -1.5149 +60992TIP3 H294584 8.890 0.324 9.661 0.1942 0.9825 0.6983 +60993TIP3 OH294585 10.845 0.685 15.492 -0.2075 0.3966 0.2490 +60993TIP3 H194586 10.807 0.669 15.578 -0.5958 0.3902 0.0779 +60993TIP3 H294587 10.812 0.614 15.437 0.5534 0.0340 0.2474 +60994TIP3 OH294588 3.060 6.975 21.555 -0.4510 -0.0631 0.3615 +60994TIP3 H194589 3.116 6.918 21.502 -0.8095 0.8354 -1.0383 +60994TIP3 H294590 2.975 6.931 21.556 0.0588 -1.0864 1.9196 +60995TIP3 OH294591 2.582 3.150 13.769 0.0295 -0.1087 0.1365 +60995TIP3 H194592 2.509 3.196 13.810 0.4261 -0.1448 0.9131 +60995TIP3 H294593 2.630 3.217 13.721 -1.0900 -0.2698 -1.2554 +60996TIP3 OH294594 1.526 11.570 4.046 0.1287 -0.0779 0.0453 +60996TIP3 H194595 1.435 11.542 4.055 0.2558 -0.6563 -0.4212 +60996TIP3 H294596 1.552 11.597 4.135 -0.5286 0.2002 0.1539 +60997TIP3 OH294597 1.971 0.984 11.811 -0.5307 -0.0333 0.0612 +60997TIP3 H194598 1.896 1.043 11.808 0.2674 1.0109 0.1162 +60997TIP3 H294599 2.027 1.012 11.739 0.8052 0.6041 1.2958 +60998TIP3 OH294600 8.474 10.243 16.829 -0.4957 -0.1939 0.0709 +60998TIP3 H194601 8.479 10.165 16.775 -0.5342 -0.4184 0.3883 +60998TIP3 H294602 8.445 10.212 16.915 -2.5437 0.4120 -0.3468 +60999TIP3 OH294603 1.841 0.909 11.377 0.2730 -0.4053 -0.9780 +60999TIP3 H194604 1.924 0.944 11.345 0.3932 1.9327 1.5535 +60999TIP3 H294605 1.865 0.831 11.427 1.0807 0.5422 0.1687 +61000TIP3 OH294606 1.196 6.497 2.150 -0.2330 0.4275 0.3089 +61000TIP3 H194607 1.130 6.562 2.175 -1.3288 -0.9454 1.0913 +61000TIP3 H294608 1.154 6.447 2.079 -0.3919 -0.9803 1.3621 +61001TIP3 OH294609 8.588 0.931 13.832 -0.7771 -0.2700 -0.0426 +61001TIP3 H194610 8.503 0.893 13.854 -1.3628 1.9370 2.0146 +61001TIP3 H294611 8.622 0.963 13.916 2.1048 -1.0368 -0.8056 +61002TIP3 OH294612 8.596 10.656 8.137 0.2593 -0.3301 0.0636 +61002TIP3 H194613 8.532 10.717 8.101 0.0312 1.9927 3.8337 +61002TIP3 H294614 8.681 10.693 8.111 0.1867 -1.2984 -1.7510 +61003TIP3 OH294615 3.153 2.101 9.678 -0.3074 -0.5517 -0.3004 +61003TIP3 H194616 3.233 2.152 9.688 -0.5717 -0.1175 -0.3531 +61003TIP3 H294617 3.161 2.029 9.741 -1.2179 1.1841 1.9315 +61004TIP3 OH294618 10.709 9.710 23.154 -0.2120 -0.4092 0.4702 +61004TIP3 H194619 10.737 9.637 23.099 0.1666 0.9115 -1.1519 +61004TIP3 H294620 10.658 9.766 23.096 -2.4199 -0.4656 2.2420 +61005TIP3 OH294621 11.149 6.585 7.659 0.4343 1.1565 -0.3362 +61005TIP3 H194622 11.125 6.554 7.571 -1.1592 -0.3982 0.5619 +61005TIP3 H294623 11.087 6.656 7.676 -0.0783 0.6587 -0.0512 +61006TIP3 OH294624 3.660 5.778 15.556 -0.5110 -0.3118 0.0428 +61006TIP3 H194625 3.676 5.688 15.584 0.0651 0.2148 1.4738 +61006TIP3 H294626 3.744 5.822 15.567 -1.6300 1.3480 3.1926 +61007TIP3 OH294627 7.953 6.834 13.857 -0.2469 0.2075 0.3195 +61007TIP3 H194628 7.875 6.834 13.913 -0.2671 0.7242 0.2972 +61007TIP3 H294629 8.025 6.812 13.917 -0.4393 -0.5709 0.2820 +61008TIP3 OH294630 7.619 6.395 14.744 -0.1084 0.1028 0.0640 +61008TIP3 H194631 7.579 6.308 14.742 0.7093 -0.2762 -0.2350 +61008TIP3 H294632 7.700 6.384 14.794 -0.3133 0.8418 0.5857 +61009TIP3 OH294633 4.962 9.505 2.084 0.2830 -0.8307 0.2888 +61009TIP3 H194634 4.905 9.578 2.060 0.0171 -0.4270 2.0370 +61009TIP3 H294635 5.011 9.537 2.160 0.8310 -2.1512 0.5179 +61010TIP3 OH294636 10.674 8.487 11.701 0.0088 0.0338 -0.4139 +61010TIP3 H194637 10.751 8.461 11.752 -1.3938 1.6520 2.8024 +61010TIP3 H294638 10.616 8.411 11.705 -0.6998 0.6276 1.8560 +61011TIP3 OH294639 9.071 8.203 13.124 -0.1049 -0.0408 0.3751 +61011TIP3 H194640 9.043 8.175 13.211 -0.7283 -0.2858 0.0995 +61011TIP3 H294641 9.156 8.245 13.139 0.1761 -0.7903 0.9900 +61012TIP3 OH294642 11.651 1.840 9.048 -0.0867 -0.0123 -0.1917 +61012TIP3 H194643 11.659 1.747 9.069 1.6100 0.3246 0.8664 +61012TIP3 H294644 11.572 1.846 8.994 -1.0849 -1.8433 0.9567 +61013TIP3 OH294645 8.039 4.182 14.200 0.1409 -0.7758 0.5279 +61013TIP3 H194646 8.127 4.213 14.183 0.9491 -3.0906 0.1463 +61013TIP3 H294647 8.049 4.089 14.221 -2.0394 -0.7541 2.0910 +61014TIP3 OH294648 8.508 3.794 22.105 -0.0529 -0.1322 0.0452 +61014TIP3 H194649 8.492 3.751 22.189 1.2546 -0.8643 -0.0435 +61014TIP3 H294650 8.430 3.847 22.089 -0.5629 -0.4271 1.4431 +61015TIP3 OH294651 10.164 2.213 11.888 0.1445 0.4172 -0.4644 +61015TIP3 H194652 10.251 2.242 11.914 0.0370 -0.9520 1.6883 +61015TIP3 H294653 10.104 2.273 11.931 0.0124 -0.1276 0.1356 +61016TIP3 OH294654 8.128 2.171 0.541 -0.0871 0.8180 0.3996 +61016TIP3 H194655 8.170 2.085 0.535 -2.2335 -0.1960 -1.0533 +61016TIP3 H294656 8.200 2.233 0.526 1.1635 -0.7898 -0.6397 +61017TIP3 OH294657 7.490 7.972 9.938 0.0775 -0.3059 0.0073 +61017TIP3 H194658 7.584 7.987 9.926 0.2809 0.9109 2.4544 +61017TIP3 H294659 7.484 7.918 10.016 -1.2700 0.3860 0.4104 +61018TIP3 OH294660 2.310 5.484 11.281 -0.1349 -0.0635 0.7677 +61018TIP3 H194661 2.386 5.432 11.307 0.2832 -0.7031 -1.4869 +61018TIP3 H294662 2.243 5.418 11.260 -0.5224 0.4151 0.4919 +61019TIP3 OH294663 4.630 7.970 7.565 -0.0226 -0.3388 -0.2588 +61019TIP3 H194664 4.711 8.016 7.587 -0.1308 -0.7185 1.0457 +61019TIP3 H294665 4.627 7.969 7.469 1.4024 -0.1404 -0.3178 +61020TIP3 OH294666 7.072 0.965 22.277 0.3363 -0.1403 0.2107 +61020TIP3 H194667 7.036 0.971 22.365 1.1075 0.1044 0.5162 +61020TIP3 H294668 6.995 0.968 22.219 -0.1721 -0.3429 0.8694 +61021TIP3 OH294669 3.788 7.545 1.639 0.1028 0.4553 0.5218 +61021TIP3 H194670 3.778 7.465 1.588 0.3456 0.4264 0.5153 +61021TIP3 H294671 3.783 7.616 1.575 -0.8665 0.4915 0.6213 +61022TIP3 OH294672 1.204 1.119 11.491 -0.2918 -0.1115 -0.0555 +61022TIP3 H194673 1.282 1.169 11.515 -2.0146 3.9092 -1.8992 +61022TIP3 H294674 1.158 1.104 11.574 0.3262 1.4757 0.6164 +61023TIP3 OH294675 6.402 7.489 13.230 0.3414 -0.3769 0.1166 +61023TIP3 H194676 6.344 7.446 13.167 -0.9216 0.3712 0.7188 +61023TIP3 H294677 6.475 7.428 13.241 0.8044 -0.3502 -2.3314 +61024TIP3 OH294678 8.856 0.273 21.131 0.1590 0.5355 0.1440 +61024TIP3 H194679 8.899 0.350 21.093 -1.3159 0.9037 -0.8425 +61024TIP3 H294680 8.771 0.305 21.160 0.4991 -0.1839 2.0682 +61025TIP3 OH294681 11.682 9.205 8.615 0.6016 -0.1445 -0.7904 +61025TIP3 H194682 11.684 9.276 8.551 0.9116 0.1164 -0.5008 +61025TIP3 H294683 11.620 9.236 8.682 0.8675 -0.0696 -0.5776 +61026TIP3 OH294684 9.223 9.178 12.119 -0.0236 0.0463 0.1574 +61026TIP3 H194685 9.127 9.179 12.121 -0.0286 0.4281 -0.3196 +61026TIP3 H294686 9.248 9.219 12.202 -0.2711 0.5002 0.0081 +61027TIP3 OH294687 4.787 11.142 12.964 -0.4248 -0.1594 0.1305 +61027TIP3 H194688 4.772 11.053 12.995 0.0898 -0.1562 0.3835 +61027TIP3 H294689 4.880 11.145 12.941 -0.2736 0.5263 0.8099 +61028TIP3 OH294690 5.893 0.288 16.723 -0.1054 0.4977 0.3479 +61028TIP3 H194691 5.809 0.334 16.719 -0.1173 0.4805 0.3926 +61028TIP3 H294692 5.869 0.195 16.723 -0.0564 0.4817 -0.3220 +61029TIP3 OH294693 7.444 9.631 22.334 0.2724 -0.1187 -0.0255 +61029TIP3 H194694 7.420 9.541 22.353 1.1220 -0.7212 -1.6208 +61029TIP3 H294695 7.364 9.671 22.298 0.1950 -0.5700 -0.3606 +61030TIP3 OH294696 7.958 7.861 11.538 0.1333 0.1781 0.2715 +61030TIP3 H194697 7.982 7.772 11.564 -0.9996 0.0291 0.8442 +61030TIP3 H294698 7.877 7.851 11.489 0.2948 0.8507 -0.1516 +61031TIP3 OH294699 4.856 5.212 10.407 0.0873 -0.9729 -0.1322 +61031TIP3 H194700 4.831 5.171 10.490 0.9042 2.1971 1.9050 +61031TIP3 H294701 4.952 5.212 10.409 0.1096 -0.7098 -0.9950 +61032TIP3 OH294702 8.569 7.969 0.897 1.0832 -0.0977 -0.0260 +61032TIP3 H194703 8.623 7.894 0.871 0.2286 -0.4202 -0.9654 +61032TIP3 H294704 8.492 7.964 0.840 0.2498 0.5806 1.0022 +61033TIP3 OH294705 2.227 1.284 0.719 -0.1960 -0.5679 -0.9769 +61033TIP3 H194706 2.150 1.302 0.772 -0.1273 -2.0448 -0.3214 +61033TIP3 H294707 2.285 1.359 0.735 -0.3964 -0.7168 0.6404 +61034TIP3 OH294708 0.869 11.711 9.033 0.0382 -0.1449 -0.3553 +61034TIP3 H194709 0.884 11.662 8.953 -0.6570 0.4665 -0.8789 +61034TIP3 H294710 0.939 11.685 9.092 -0.5059 -2.0376 -0.4825 +61035TIP3 OH294711 6.703 9.487 12.168 0.1402 -0.2013 0.2561 +61035TIP3 H194712 6.789 9.519 12.142 -0.7303 1.9200 -0.2524 +61035TIP3 H294713 6.648 9.499 12.090 -0.8969 -0.3645 0.9342 +61036TIP3 OH294714 0.440 3.123 13.237 -0.2258 -0.6545 0.1576 +61036TIP3 H194715 0.503 3.134 13.165 -0.8723 1.5159 -0.1309 +61036TIP3 H294716 0.387 3.048 13.209 1.1811 -1.5254 -0.3404 +61037TIP3 OH294717 9.279 5.854 9.607 0.3368 -0.2627 0.2909 +61037TIP3 H194718 9.222 5.889 9.539 -2.2961 -0.3917 2.2674 +61037TIP3 H294719 9.260 5.906 9.685 2.0650 -1.1129 1.3607 +61038TIP3 OH294720 0.774 9.171 14.941 -0.3144 -0.2379 -0.0912 +61038TIP3 H194721 0.758 9.264 14.955 -0.1300 -0.0616 -0.9715 +61038TIP3 H294722 0.867 9.160 14.959 -0.3118 -0.2268 -0.0980 +61039TIP3 OH294723 9.691 11.294 21.045 -0.0126 0.1265 0.0518 +61039TIP3 H194724 9.615 11.258 20.999 -0.6621 0.0581 1.1399 +61039TIP3 H294725 9.663 11.381 21.073 -0.3310 -0.5038 1.8764 +61040TIP3 OH294726 8.206 3.192 10.053 -0.2237 0.0634 -0.1695 +61040TIP3 H194727 8.135 3.192 10.118 0.0532 2.2129 0.2336 +61040TIP3 H294728 8.162 3.199 9.969 -0.5443 2.3012 0.1274 +61041TIP3 OH294729 6.254 4.000 19.936 -0.1827 0.4153 0.1675 +61041TIP3 H194730 6.252 4.036 19.847 0.2934 1.0774 0.4267 +61041TIP3 H294731 6.222 3.910 19.925 2.6223 -0.5445 -1.1594 +61042TIP3 OH294732 2.305 3.002 14.908 0.0481 0.0279 -0.2636 +61042TIP3 H194733 2.248 3.038 14.975 0.7952 0.5715 0.1047 +61042TIP3 H294734 2.335 2.918 14.944 -0.0136 0.0453 -0.1722 +61043TIP3 OH294735 4.860 2.668 22.038 -0.7481 0.0968 0.0725 +61043TIP3 H194736 4.862 2.760 22.011 -0.4171 0.4276 1.1418 +61043TIP3 H294737 4.858 2.618 21.957 -0.6216 1.0473 -0.5253 +61044TIP3 OH294738 5.269 9.015 9.826 -0.0685 -0.2987 0.6772 +61044TIP3 H194739 5.344 8.992 9.771 0.0667 0.6089 0.4667 +61044TIP3 H294740 5.305 9.020 9.914 -0.4533 -2.6280 1.0490 +61045TIP3 OH294741 11.145 5.632 11.080 -0.0172 -0.4673 -0.0301 +61045TIP3 H194742 11.218 5.693 11.090 -1.2268 0.9737 0.2681 +61045TIP3 H294743 11.153 5.600 10.990 -0.1900 1.2952 -0.7170 +61046TIP3 OH294744 7.317 10.479 13.850 0.9817 0.1130 0.4390 +61046TIP3 H194745 7.370 10.558 13.841 0.6259 0.3151 0.0123 +61046TIP3 H294746 7.232 10.511 13.882 0.1704 0.1942 -1.6019 +61047TIP3 OH294747 10.312 1.994 22.837 -0.3475 0.2353 0.0957 +61047TIP3 H194748 10.268 2.073 22.804 -1.4621 -0.2357 0.3881 +61047TIP3 H294749 10.289 1.991 22.930 -1.4147 -1.1188 -0.1822 +61048TIP3 OH294750 8.890 1.855 11.195 0.1313 0.7615 -0.0924 +61048TIP3 H194751 8.961 1.815 11.246 1.2086 1.8162 -0.7149 +61048TIP3 H294752 8.829 1.783 11.179 1.7715 -0.5498 -0.8091 +61049TIP3 OH294753 9.119 0.692 21.739 0.5259 -0.2403 -0.4077 +61049TIP3 H194754 9.174 0.616 21.759 0.8982 0.3277 0.8654 +61049TIP3 H294755 9.030 0.663 21.759 0.5193 -0.7130 -1.0956 +61050TIP3 OH294756 7.771 6.483 8.653 -0.0702 -0.1258 0.0087 +61050TIP3 H194757 7.814 6.405 8.619 2.2491 1.1684 -0.2395 +61050TIP3 H294758 7.778 6.476 8.748 0.1852 -0.1928 -0.0147 +61051TIP3 OH294759 9.817 6.969 22.919 -0.3663 0.4938 0.1614 +61051TIP3 H194760 9.758 7.016 22.978 -1.9000 -0.5861 -0.4450 +61051TIP3 H294761 9.884 6.932 22.977 -1.1988 0.3981 1.0951 +61052TIP3 OH294762 2.246 0.548 9.368 0.2401 -0.6066 0.4314 +61052TIP3 H194763 2.284 0.606 9.434 0.9184 0.5959 -0.9617 +61052TIP3 H294764 2.312 0.542 9.299 -1.5850 0.7159 -1.5999 +61053TIP3 OH294765 4.842 2.558 12.549 -0.5958 0.2187 -0.5311 +61053TIP3 H194766 4.780 2.488 12.529 -0.8260 -0.0355 0.9715 +61053TIP3 H294767 4.841 2.613 12.471 -1.9538 -0.3284 -0.9386 +61054TIP3 OH294768 0.851 9.301 9.866 -0.3679 -0.0222 -0.5916 +61054TIP3 H194769 0.912 9.319 9.937 -0.9070 -0.5911 0.0262 +61054TIP3 H294770 0.906 9.294 9.788 0.3055 -0.1298 -0.1089 +61055TIP3 OH294771 4.208 8.293 15.171 0.2727 0.0749 0.6397 +61055TIP3 H194772 4.296 8.325 15.153 0.8053 -0.7200 1.6415 +61055TIP3 H294773 4.194 8.313 15.264 -0.3948 -0.2646 0.6197 +61056TIP3 OH294774 3.374 5.863 11.100 -0.2393 0.1947 0.3879 +61056TIP3 H194775 3.470 5.873 11.100 -0.0592 -1.2680 1.3724 +61056TIP3 H294776 3.346 5.896 11.185 -0.8227 2.0283 -0.4660 +61057TIP3 OH294777 1.240 6.751 12.961 0.3260 0.2724 0.3509 +61057TIP3 H194778 1.201 6.815 12.901 0.3666 1.4395 1.5085 +61057TIP3 H294779 1.176 6.679 12.965 0.5870 -0.0978 -1.4845 +61058TIP3 OH294780 11.075 3.619 13.051 0.0805 -0.0608 0.2867 +61058TIP3 H194781 11.104 3.654 13.136 -1.2322 1.1745 0.2771 +61058TIP3 H294782 10.988 3.584 13.069 1.3147 -3.5242 0.2896 +61059TIP3 OH294783 1.411 10.246 8.442 -1.1293 -0.4928 0.0436 +61059TIP3 H194784 1.348 10.308 8.477 -0.7512 0.4798 -0.9737 +61059TIP3 H294785 1.438 10.194 8.519 -0.7235 1.2349 1.1243 +61060TIP3 OH294786 1.088 3.162 14.994 0.3179 0.3211 0.0318 +61060TIP3 H194787 1.127 3.231 15.048 0.7497 -0.9477 1.4452 +61060TIP3 H294788 1.007 3.139 15.039 -0.3905 0.6525 -1.0467 +61061TIP3 OH294789 5.738 8.564 8.632 0.1037 -0.1416 0.3764 +61061TIP3 H194790 5.741 8.571 8.727 0.1971 -3.7385 0.7783 +61061TIP3 H294791 5.830 8.551 8.606 0.1322 1.2490 -0.2760 +61062TIP3 OH294792 9.767 10.763 9.951 -0.0124 0.3921 0.3308 +61062TIP3 H194793 9.840 10.824 9.959 -0.4131 0.8241 0.7236 +61062TIP3 H294794 9.697 10.801 10.004 -0.7213 0.2787 -0.4989 +61063TIP3 OH294795 5.639 9.784 15.705 -0.7729 0.1488 0.1418 +61063TIP3 H194796 5.599 9.862 15.743 0.6349 0.0252 2.0493 +61063TIP3 H294797 5.720 9.772 15.754 -0.3138 -1.7933 -0.9601 +61064TIP3 OH294798 8.101 8.947 8.663 -0.4380 -0.1716 0.4363 +61064TIP3 H194799 8.044 8.962 8.589 -0.6564 0.1109 0.6584 +61064TIP3 H294800 8.142 8.862 8.646 -1.0933 -0.4831 0.3853 +61065TIP3 OH294801 5.046 4.771 23.064 -0.0336 0.0465 -0.4383 +61065TIP3 H194802 5.042 4.854 23.016 0.4757 -0.3010 -1.0935 +61065TIP3 H294803 5.138 4.765 23.092 0.0742 -0.5727 -0.9052 +61066TIP3 OH294804 6.139 11.176 3.265 0.2895 0.3733 0.1607 +61066TIP3 H194805 6.137 11.082 3.251 0.3520 0.3190 0.5106 +61066TIP3 H294806 6.193 11.210 3.193 0.4868 0.1136 0.1863 +61067TIP3 OH294807 5.086 0.999 13.564 -0.8067 -0.0200 -0.1089 +61067TIP3 H194808 5.176 0.976 13.586 -0.9386 -0.2553 0.1874 +61067TIP3 H294809 5.053 0.922 13.516 -0.7280 0.2221 -0.5559 +61068TIP3 OH294810 2.715 0.902 14.136 0.0992 0.1345 0.3874 +61068TIP3 H194811 2.666 0.981 14.158 0.2719 0.0357 1.1358 +61068TIP3 H294812 2.751 0.920 14.049 0.2888 0.9604 0.6282 +61069TIP3 OH294813 3.010 8.726 9.594 0.0302 0.0234 0.1786 +61069TIP3 H194814 2.951 8.694 9.525 -1.2273 0.8472 0.8302 +61069TIP3 H294815 2.982 8.679 9.673 0.5859 0.0633 0.4025 +61070TIP3 OH294816 3.676 10.821 14.727 -0.6182 -0.3115 0.0478 +61070TIP3 H194817 3.708 10.857 14.645 0.8492 -0.3606 0.5604 +61070TIP3 H294818 3.603 10.764 14.702 -0.7162 0.3026 -1.1171 +61071TIP3 OH294819 3.659 8.992 10.868 -0.5880 -0.0786 0.0263 +61071TIP3 H194820 3.640 9.003 10.962 -1.0275 -0.1714 -0.0518 +61071TIP3 H294821 3.752 9.011 10.861 -0.8513 1.4619 0.2505 +61072TIP3 OH294822 4.073 8.437 12.124 0.0977 0.2090 0.0285 +61072TIP3 H194823 4.090 8.491 12.046 -2.0444 0.7476 -0.1146 +61072TIP3 H294824 4.096 8.348 12.097 2.2885 0.7670 -0.1965 +61073TIP3 OH294825 8.606 9.985 10.127 -0.7180 -0.1056 0.2882 +61073TIP3 H194826 8.675 10.037 10.086 -0.0600 -0.7301 0.5732 +61073TIP3 H294827 8.528 10.002 10.074 -0.5123 1.1258 0.3486 +61074TIP3 OH294828 4.689 11.581 11.768 0.1085 -0.0739 -0.4169 +61074TIP3 H194829 4.670 11.522 11.695 3.8607 -2.1738 0.0630 +61074TIP3 H294830 4.619 11.564 11.831 -0.1949 -2.3575 -1.2743 +61075TIP3 OH294831 0.278 8.720 10.463 0.1083 0.1533 0.2883 +61075TIP3 H194832 0.206 8.711 10.400 0.2144 0.6934 0.0911 +61075TIP3 H294833 0.315 8.632 10.470 1.0341 0.3626 -1.5044 +61076TIP3 OH294834 4.291 1.618 22.169 0.2298 -0.5655 0.5550 +61076TIP3 H194835 4.318 1.561 22.241 0.4498 -1.2360 -0.0466 +61076TIP3 H294836 4.213 1.662 22.201 0.1394 -1.1035 1.0819 +61077TIP3 OH294837 4.761 6.946 20.840 -0.0299 -0.5790 0.1783 +61077TIP3 H194838 4.855 6.962 20.833 0.0609 -0.6036 1.2040 +61077TIP3 H294839 4.739 6.897 20.761 0.9203 -1.0461 0.1943 +61078TIP3 OH294840 2.517 5.802 8.783 -0.1654 0.1128 -0.0581 +61078TIP3 H194841 2.458 5.849 8.723 -1.2335 -0.5311 0.4590 +61078TIP3 H294842 2.587 5.864 8.801 -0.2063 0.5852 -1.3911 +61079TIP3 OH294843 0.490 1.361 11.224 -0.1952 -0.1862 0.5607 +61079TIP3 H194844 0.478 1.300 11.152 0.1557 0.2617 0.1200 +61079TIP3 H294845 0.581 1.389 11.217 0.4089 -1.5251 2.2737 +61080TIP3 OH294846 5.269 3.920 10.112 -0.3992 -0.1191 0.0949 +61080TIP3 H194847 5.278 3.923 10.016 -2.1561 0.2040 -0.0770 +61080TIP3 H294848 5.325 3.846 10.138 0.8517 0.3657 -1.0563 +61081TIP3 OH294849 0.869 9.502 13.963 0.3407 0.2247 0.4243 +61081TIP3 H194850 0.898 9.586 13.929 -0.4928 -0.0670 -1.0698 +61081TIP3 H294851 0.853 9.448 13.886 -1.0761 -0.6525 1.2785 +61082TIP3 OH294852 8.110 8.613 3.746 -0.2659 -1.2855 0.1051 +61082TIP3 H194853 8.091 8.697 3.788 -0.0848 -1.0220 -0.3247 +61082TIP3 H294854 8.073 8.622 3.658 -2.0797 -2.4133 0.6838 +61083TIP3 OH294855 7.393 3.827 10.598 0.1417 0.4251 -0.1764 +61083TIP3 H194856 7.361 3.758 10.655 1.6875 -0.3242 -0.1603 +61083TIP3 H294857 7.322 3.843 10.536 -0.0850 -1.4971 -0.4554 +61084TIP3 OH294858 11.526 7.008 14.840 -0.1505 0.0136 -0.6326 +61084TIP3 H194859 11.559 7.041 14.923 0.6732 -0.2582 -0.8356 +61084TIP3 H294860 11.431 7.007 14.850 -0.1318 1.2003 -0.1672 +61085TIP3 OH294861 11.093 3.051 13.407 -0.2290 0.0963 -0.1888 +61085TIP3 H194862 11.024 2.991 13.379 0.0708 0.0484 -0.8460 +61085TIP3 H294863 11.050 3.113 13.465 -0.4378 -1.1244 1.0212 +61086TIP3 OH294864 11.236 9.426 13.798 -0.1395 0.1826 -0.0001 +61086TIP3 H194865 11.291 9.433 13.720 -0.4464 0.4143 -0.1950 +61086TIP3 H294866 11.146 9.435 13.766 -0.2668 0.2965 0.3823 +61087TIP3 OH294867 4.936 11.292 9.682 -0.5983 0.1730 -0.2583 +61087TIP3 H194868 4.958 11.263 9.594 0.3587 -0.8935 0.3088 +61087TIP3 H294869 4.991 11.370 9.695 -0.4847 0.1302 -0.4713 +61088TIP3 OH294870 10.518 9.915 13.912 0.1189 -0.0942 -0.8661 +61088TIP3 H194871 10.473 9.858 13.974 2.8314 0.4757 1.8620 +61088TIP3 H294872 10.457 9.924 13.839 -3.2552 -0.8857 1.6283 +61089TIP3 OH294873 1.433 6.110 14.289 -0.0890 0.1076 0.0475 +61089TIP3 H194874 1.519 6.068 14.275 0.7462 0.7655 2.5721 +61089TIP3 H294875 1.451 6.204 14.285 -1.3690 0.3048 -2.5626 +61090TIP3 OH294876 6.422 7.788 11.533 0.6537 0.1572 0.0628 +61090TIP3 H194877 6.514 7.786 11.505 0.5620 0.3992 -0.2620 +61090TIP3 H294878 6.416 7.721 11.601 0.7287 -0.9226 -0.9545 +61091TIP3 OH294879 0.998 10.749 14.794 -0.4995 -0.2352 -0.2076 +61091TIP3 H194880 0.927 10.813 14.792 0.2486 0.6273 -0.2762 +61091TIP3 H294881 0.978 10.692 14.868 -1.7671 -0.6262 -0.8323 +61092TIP3 OH294882 4.872 5.410 23.277 0.2393 -0.5431 0.0742 +61092TIP3 H194883 4.876 5.490 23.226 -0.1323 -0.1394 0.6706 +61092TIP3 H294884 4.950 5.361 23.251 0.7823 0.2753 0.1492 +61093TIP3 OH294885 5.637 6.003 13.264 -0.2608 -0.7001 0.1956 +61093TIP3 H194886 5.663 5.911 13.256 1.2340 -0.1886 -1.2903 +61093TIP3 H294887 5.652 6.040 13.177 0.9751 1.3782 1.2209 +61094TIP3 OH294888 11.178 8.346 13.514 0.0933 -0.1168 -0.2589 +61094TIP3 H194889 11.196 8.295 13.593 -2.0871 0.1442 0.4807 +61094TIP3 H294890 11.248 8.411 13.511 -1.0424 1.4690 2.9047 +61095TIP3 OH294891 8.570 10.580 13.281 -0.0204 -0.1800 0.3266 +61095TIP3 H194892 8.483 10.572 13.320 0.0920 0.2685 0.6734 +61095TIP3 H294893 8.616 10.643 13.337 1.1814 -1.8453 1.2741 +61096TIP3 OH294894 10.541 5.200 15.358 0.6553 0.1427 -0.0333 +61096TIP3 H194895 10.570 5.119 15.316 -0.4388 0.1668 -0.8806 +61096TIP3 H294896 10.450 5.183 15.382 0.4134 1.1334 -0.2237 +61097TIP3 OH294897 5.114 11.535 9.636 0.1286 -0.3562 0.0975 +61097TIP3 H194898 5.194 11.546 9.585 0.1869 -0.5743 0.1406 +61097TIP3 H294899 5.057 11.607 9.607 0.0317 -0.6801 -0.5283 +61098TIP3 OH294900 1.268 7.975 10.921 -0.0205 0.4258 -0.2162 +61098TIP3 H194901 1.351 7.934 10.894 0.1508 1.0812 -0.6947 +61098TIP3 H294902 1.201 7.927 10.872 0.0845 0.0170 0.0324 +61099TIP3 OH294903 10.080 0.335 9.368 0.6859 -0.0380 -0.6388 +61099TIP3 H194904 10.056 0.407 9.310 -1.0176 -0.6802 -0.7770 +61099TIP3 H294905 10.008 0.329 9.430 0.8731 -1.5275 -0.5337 +61100TIP3 OH294906 9.253 7.231 11.926 0.3177 -0.3347 0.1629 +61100TIP3 H194907 9.306 7.231 12.005 -0.1605 -0.8576 0.4882 +61100TIP3 H294908 9.236 7.138 11.908 0.0105 -0.1981 -0.2692 +61101TIP3 OH294909 0.458 3.096 14.311 -0.0546 0.5951 0.1617 +61101TIP3 H194910 0.409 3.055 14.239 -0.0558 2.1461 -0.7578 +61101TIP3 H294911 0.392 3.123 14.374 -0.0064 -1.4380 1.1649 +61102TIP3 OH294912 4.801 0.674 9.546 0.4158 0.5640 -0.0676 +61102TIP3 H194913 4.872 0.617 9.576 -0.0478 -0.1899 -0.3889 +61102TIP3 H294914 4.841 0.761 9.541 1.2488 0.1922 -0.0151 +61103TIP3 OH294915 10.951 7.918 10.576 -0.4007 -0.0126 -0.4213 +61103TIP3 H194916 10.877 7.876 10.533 -0.5325 0.5755 -0.7793 +61103TIP3 H294917 11.019 7.922 10.509 0.1318 -0.9647 0.0372 +61104TIP3 OH294918 0.485 8.788 8.489 0.8978 -0.1074 0.1539 +61104TIP3 H194919 0.576 8.756 8.484 1.1975 0.7684 -0.1173 +61104TIP3 H294920 0.492 8.882 8.473 0.0362 0.1182 1.0218 +61105TIP3 OH294921 10.698 1.351 14.523 0.0792 -0.1785 0.2028 +61105TIP3 H194922 10.694 1.444 14.500 1.8158 -0.0866 0.1925 +61105TIP3 H294923 10.651 1.307 14.452 -0.5061 0.6531 0.0572 +61106TIP3 OH294924 4.227 11.453 15.801 0.4838 -0.0274 0.3667 +61106TIP3 H194925 4.254 11.545 15.798 0.6648 -0.0926 -0.1142 +61106TIP3 H294926 4.141 11.455 15.843 0.6993 0.3088 0.8010 +61107TIP3 OH294927 9.141 0.309 12.896 -0.4083 -0.5836 0.3904 +61107TIP3 H194928 9.225 0.267 12.881 1.2863 2.4185 0.6418 +61107TIP3 H294929 9.117 0.347 12.812 -0.9045 -0.4502 0.5877 +61108TIP3 OH294930 7.975 7.686 14.592 0.5050 0.1806 0.1126 +61108TIP3 H194931 7.883 7.710 14.591 0.4338 -0.0814 -1.0721 +61108TIP3 H294932 7.977 7.602 14.637 0.4637 1.2065 2.1312 +61109TIP3 OH294933 5.053 2.598 12.753 0.3009 -0.8895 0.1991 +61109TIP3 H194934 4.986 2.568 12.691 0.5150 -1.9278 0.4398 +61109TIP3 H294935 5.028 2.687 12.775 0.6170 -0.2278 -1.9363 +61110TIP3 OH294936 5.412 4.077 7.690 -0.3731 -0.1521 -0.5661 +61110TIP3 H194937 5.364 3.998 7.666 -1.1039 0.1709 -0.1760 +61110TIP3 H294938 5.406 4.133 7.613 1.4273 -1.0583 -1.4148 +61111TIP3 OH294939 10.954 8.798 9.386 0.5286 0.3102 -0.3602 +61111TIP3 H194940 11.000 8.875 9.352 0.7386 -0.7394 -2.6523 +61111TIP3 H294941 10.912 8.760 9.309 -2.8926 0.2937 1.3522 +61112TIP3 OH294942 3.944 2.094 13.553 -0.1010 0.2516 -0.5193 +61112TIP3 H194943 4.037 2.107 13.574 0.1306 -1.2780 -0.5094 +61112TIP3 H294944 3.945 2.034 13.478 -1.0975 -0.7522 0.2477 +61113TIP3 OH294945 11.063 3.615 20.634 -0.0631 1.2721 -0.3180 +61113TIP3 H194946 11.066 3.661 20.717 0.2769 -1.5228 1.3492 +61113TIP3 H294947 11.148 3.634 20.593 0.4449 1.3361 0.7491 +61114TIP3 OH294948 4.688 2.611 16.074 0.1699 0.3131 0.0118 +61114TIP3 H194949 4.634 2.689 16.087 1.0809 0.7972 1.0795 +61114TIP3 H294950 4.671 2.557 16.151 2.6082 1.3639 1.4097 +61115TIP3 OH294951 7.248 2.842 13.169 -0.5217 0.5745 -0.3278 +61115TIP3 H194952 7.293 2.925 13.180 0.3706 0.0592 0.0653 +61115TIP3 H294953 7.267 2.794 13.250 -0.8798 -0.0675 -0.6182 +61116TIP3 OH294954 4.942 10.501 13.242 -0.6251 0.1393 0.0463 +61116TIP3 H194955 4.850 10.514 13.220 -1.3834 -0.1454 2.6977 +61116TIP3 H294956 4.959 10.409 13.220 -1.2639 -0.0811 0.4566 +61117TIP3 OH294957 6.668 0.415 9.080 0.6777 -0.2255 -0.6430 +61117TIP3 H194958 6.717 0.333 9.092 0.5688 -0.2624 -0.4521 +61117TIP3 H294959 6.727 0.470 9.028 0.6396 -0.5277 -1.0153 +61118TIP3 OH294960 1.387 8.199 23.240 0.1177 -0.6198 0.3088 +61118TIP3 H194961 1.299 8.167 23.260 -0.2959 -1.0745 -2.0043 +61118TIP3 H294962 1.413 8.151 23.162 1.0813 1.8094 -0.9622 +61119TIP3 OH294963 11.267 2.246 7.614 -0.4717 -0.1765 -0.4270 +61119TIP3 H194964 11.308 2.166 7.648 -0.7192 -0.1908 -0.1555 +61119TIP3 H294965 11.210 2.216 7.543 0.4761 -0.0834 -1.2439 +61120TIP3 OH294966 11.280 6.835 23.003 0.2128 0.0907 0.4846 +61120TIP3 H194967 11.275 6.828 22.907 -0.6861 -1.6522 0.6210 +61120TIP3 H294968 11.354 6.894 23.018 0.3508 0.4338 -1.2842 +61121TIP3 OH294969 4.396 3.201 15.085 -0.0456 -0.1082 0.1839 +61121TIP3 H194970 4.477 3.248 15.101 -0.4440 0.9731 -0.8535 +61121TIP3 H294971 4.360 3.184 15.173 1.1375 -0.3467 0.6351 +61122TIP3 OH294972 8.297 1.681 12.396 0.2569 -0.2114 -0.3826 +61122TIP3 H194973 8.336 1.700 12.310 -1.5526 0.0226 -1.2024 +61122TIP3 H294974 8.370 1.685 12.457 1.7714 -1.2651 -2.0193 +61123TIP3 OH294975 3.859 9.065 12.792 -0.0035 0.4599 -0.7687 +61123TIP3 H194976 3.927 9.132 12.781 0.5223 -0.0350 -0.6006 +61123TIP3 H294977 3.850 9.025 12.706 -1.5113 1.8435 -1.2957 +61124TIP3 OH294978 8.902 2.104 3.077 -0.4881 0.0023 0.8779 +61124TIP3 H194979 8.866 2.030 3.028 -2.9844 0.3758 2.0084 +61124TIP3 H294980 8.932 2.165 3.010 0.1083 -1.2968 -0.0812 +61125TIP3 OH294981 8.212 6.081 11.869 0.2418 -0.5297 -1.1177 +61125TIP3 H194982 8.219 6.051 11.960 -0.0514 1.7014 -0.2891 +61125TIP3 H294983 8.237 6.004 11.816 0.7804 -1.7788 0.8325 +61126TIP3 OH294984 3.912 5.743 14.420 -0.5964 -0.1721 -0.1516 +61126TIP3 H194985 3.965 5.731 14.341 0.2982 -0.8261 0.5142 +61126TIP3 H294986 3.841 5.679 14.412 -0.8745 0.2087 -0.7208 +61127TIP3 OH294987 6.196 3.198 15.409 -0.0829 -0.0529 -0.2832 +61127TIP3 H194988 6.282 3.193 15.451 0.9747 0.4982 -2.2639 +61127TIP3 H294989 6.152 3.269 15.456 0.9888 0.4449 0.0174 +61128TIP3 OH294990 5.596 1.355 12.710 -0.1294 -0.0524 -0.4620 +61128TIP3 H194991 5.564 1.445 12.709 -0.0626 -0.0302 -0.8443 +61128TIP3 H294992 5.663 1.354 12.778 0.4700 0.4001 -1.0352 +61129TIP3 OH294993 5.848 2.571 12.002 0.4667 0.4855 0.1672 +61129TIP3 H194994 5.859 2.477 11.993 1.2713 0.5835 0.0552 +61129TIP3 H294995 5.845 2.604 11.912 -0.5243 0.4928 0.2002 +61130TIP3 OH294996 8.391 11.641 7.700 -0.8141 0.2436 -0.4768 +61130TIP3 H194997 8.424 11.726 7.731 2.3045 -0.4496 -1.6073 +61130TIP3 H294998 8.399 11.645 7.605 -2.3263 -0.7084 -0.6728 +61131TIP3 OH294999 1.641 9.700 10.314 0.3326 -0.0363 0.5790 +61131TIP3 H195000 1.594 9.735 10.238 1.0364 -0.7832 -0.2204 +61131TIP3 H295001 1.578 9.707 10.386 -0.4935 0.3065 -0.1554 +61132TIP3 OH295002 2.873 10.142 10.599 -0.2600 0.5720 -0.8694 +61132TIP3 H195003 2.787 10.179 10.621 0.5998 2.0416 0.1209 +61132TIP3 H295004 2.869 10.052 10.632 -1.2516 0.7517 -0.4510 +61133TIP3 OH295005 7.637 11.286 9.138 -0.3118 0.0114 -0.0795 +61133TIP3 H195006 7.620 11.283 9.044 0.5186 1.2222 -0.2874 +61133TIP3 H295007 7.662 11.196 9.160 -0.3819 -0.2579 -1.0352 +61134TIP3 OH295008 8.381 2.351 11.636 -0.5380 -0.1275 0.0716 +61134TIP3 H195009 8.298 2.348 11.684 -0.7119 0.6777 -0.1700 +61134TIP3 H295010 8.403 2.259 11.620 -0.2252 -0.4523 2.1085 +61135TIP3 OH295011 11.519 3.400 7.749 -0.2900 -0.3946 0.1297 +61135TIP3 H195012 11.503 3.470 7.685 0.0314 0.1497 0.6260 +61135TIP3 H295013 11.496 3.440 7.833 0.3640 -0.7186 0.4726 +61136TIP3 OH295014 4.292 1.674 13.961 0.4168 -0.2087 0.1880 +61136TIP3 H195015 4.226 1.604 13.963 0.5298 -0.4620 -2.0548 +61136TIP3 H295016 4.248 1.750 13.999 -0.0648 -1.1883 1.6847 +61137TIP3 OH295017 11.319 2.197 11.177 -0.5311 0.5670 0.5741 +61137TIP3 H195018 11.410 2.170 11.182 -0.2037 1.4151 -0.3838 +61137TIP3 H295019 11.269 2.120 11.203 0.3564 -0.8005 -1.5475 +61138TIP3 OH295020 11.242 4.887 11.153 0.2665 -0.1133 0.0078 +61138TIP3 H195021 11.274 4.938 11.079 -2.0744 -2.1455 -2.6584 +61138TIP3 H295022 11.197 4.813 11.112 -0.3548 -1.8873 3.5494 +61139TIP3 OH295023 10.610 0.955 8.107 -0.1944 1.0640 -0.3969 +61139TIP3 H195024 10.565 1.039 8.119 -1.5648 0.3249 -0.2525 +61139TIP3 H295025 10.556 0.892 8.154 0.3954 -0.0405 -1.1661 +61140TIP3 OH295026 3.136 3.837 12.020 -0.1892 0.3748 0.3883 +61140TIP3 H195027 3.198 3.910 12.026 -1.8127 2.0045 -1.0822 +61140TIP3 H295028 3.116 3.815 12.111 2.3784 -0.1117 0.8908 +61141TIP3 OH295029 2.549 7.335 13.265 -0.2771 0.5717 -0.2427 +61141TIP3 H195030 2.591 7.419 13.243 1.2129 0.0881 0.6315 +61141TIP3 H295031 2.457 7.349 13.245 0.4171 1.2253 -3.6698 +61142TIP3 OH295032 4.855 8.419 16.122 -0.0394 -0.6334 0.0941 +61142TIP3 H195033 4.864 8.334 16.166 -1.6828 -0.3093 1.1335 +61142TIP3 H295034 4.786 8.464 16.171 0.0183 0.8635 -1.1420 +61143TIP3 OH295035 5.597 7.663 13.075 0.1750 0.0821 -0.0587 +61143TIP3 H195036 5.550 7.601 13.131 -1.3051 1.4997 0.3519 +61143TIP3 H295037 5.677 7.683 13.124 0.5373 -1.2238 -0.0612 +61144TIP3 OH295038 8.244 4.149 12.453 0.2457 -0.1545 -0.4979 +61144TIP3 H195039 8.242 4.068 12.401 0.0219 -0.9436 0.6968 +61144TIP3 H295040 8.328 4.189 12.431 1.0035 -1.4394 -0.0756 +61145TIP3 OH295041 0.527 2.630 13.628 -0.7134 -0.1410 0.0962 +61145TIP3 H195042 0.450 2.636 13.571 0.5393 -0.5763 -1.7230 +61145TIP3 H295043 0.597 2.671 13.578 0.5349 -0.8540 1.1999 +61146TIP3 OH295044 9.873 5.163 9.609 -0.0690 0.1122 -0.1944 +61146TIP3 H195045 9.838 5.074 9.606 -1.9385 0.5902 2.7731 +61146TIP3 H295046 9.835 5.207 9.533 -0.7485 -1.1046 -0.5826 +61147TIP3 OH295047 11.167 7.021 10.983 -0.0516 0.4205 -0.3542 +61147TIP3 H195048 11.149 6.946 10.925 -0.1592 0.9957 -1.0800 +61147TIP3 H295049 11.182 7.094 10.923 0.2522 0.9400 0.3458 +61148TIP3 OH295050 1.609 10.706 10.402 -0.9998 -0.2828 -0.2190 +61148TIP3 H195051 1.560 10.705 10.320 0.2737 1.1754 -1.0706 +61148TIP3 H295052 1.642 10.796 10.408 1.4875 -1.1549 0.3059 +61149TIP3 OH295053 2.433 6.694 13.095 0.1889 -0.7464 0.8199 +61149TIP3 H195054 2.521 6.658 13.098 -0.0049 -1.4119 -0.6498 +61149TIP3 H295055 2.391 6.661 13.174 1.1163 -0.7886 1.3057 +61150TIP3 OH295056 5.108 8.780 12.139 -0.4037 0.5871 0.5473 +61150TIP3 H195057 5.157 8.857 12.110 0.5416 0.4681 1.7401 +61150TIP3 H295058 5.164 8.739 12.205 -0.6744 -1.3867 -0.3489 +61151TIP3 OH295059 11.263 11.157 14.544 -0.0835 -0.7868 -0.1674 +61151TIP3 H195060 11.196 11.208 14.498 2.0124 0.9704 -1.5149 +61151TIP3 H295061 11.267 11.074 14.496 -1.5075 -1.0756 0.1755 +61152TIP3 OH295062 6.745 3.637 8.885 0.0930 0.0889 -0.4224 +61152TIP3 H195063 6.761 3.696 8.959 -0.1478 -0.8307 0.3919 +61152TIP3 H295064 6.706 3.559 8.925 1.9753 -1.3392 -1.2032 +61153TIP3 OH295065 1.003 1.802 8.232 -0.2625 -0.1804 -0.3465 +61153TIP3 H195066 1.077 1.839 8.184 -0.5489 -0.3242 -0.9137 +61153TIP3 H295067 0.982 1.721 8.185 -0.8270 -0.0984 -0.2443 +61154TIP3 OH295068 5.104 3.557 15.803 0.2096 -0.5376 0.1398 +61154TIP3 H195069 5.080 3.478 15.756 1.2246 0.3388 -1.9533 +61154TIP3 H295070 5.034 3.619 15.785 -0.7790 -1.0046 2.0836 +61155TIP3 OH295071 0.586 2.492 11.616 0.3405 0.1820 0.1876 +61155TIP3 H195072 0.592 2.508 11.710 1.2974 -0.1481 0.1869 +61155TIP3 H295073 0.576 2.397 11.608 1.2236 0.1020 -0.0761 +61156TIP3 OH295074 7.429 5.080 13.532 -0.0483 0.3606 -0.4383 +61156TIP3 H195075 7.483 5.029 13.593 0.4557 0.2316 -0.9805 +61156TIP3 H295076 7.404 5.017 13.464 -1.3298 0.2915 0.0731 +61157TIP3 OH295077 4.475 11.297 23.386 0.5518 0.0855 -0.3871 +61157TIP3 H195078 4.507 11.290 23.476 -0.7869 0.9472 0.1857 +61157TIP3 H295079 4.439 11.385 23.380 3.0223 1.0718 -2.6080 +61158TIP3 OH295080 6.149 4.559 10.850 -0.6102 0.3676 0.2905 +61158TIP3 H195081 6.153 4.649 10.818 1.5191 -0.0269 -0.7445 +61158TIP3 H295082 6.075 4.520 10.805 -1.1007 1.3837 0.1893 +61159TIP3 OH295083 9.755 7.611 7.919 0.1423 0.1731 -0.1562 +61159TIP3 H195084 9.752 7.614 7.823 -1.4941 0.7876 -0.1158 +61159TIP3 H295085 9.805 7.532 7.939 0.7155 0.1732 -1.5140 +61160TIP3 OH295086 5.625 4.159 11.208 -0.0716 0.2119 0.1265 +61160TIP3 H195087 5.631 4.077 11.159 0.4858 -0.7333 1.7037 +61160TIP3 H295088 5.711 4.199 11.198 -0.8748 1.5726 -2.1447 +61161TIP3 OH295089 0.176 4.175 9.783 -0.2634 0.3096 0.2108 +61161TIP3 H195090 0.179 4.259 9.830 0.1580 0.9494 -0.9121 +61161TIP3 H295091 0.118 4.192 9.709 0.6250 -0.0932 -0.5881 +61162TIP3 OH295092 6.140 7.708 7.788 -0.4272 -0.1103 0.2191 +61162TIP3 H195093 6.202 7.679 7.855 1.1818 0.7613 -0.8154 +61162TIP3 H295094 6.099 7.628 7.756 0.7402 -0.8147 0.4268 +61163TIP3 OH295095 9.892 3.342 9.721 -0.3230 0.2845 -1.0578 +61163TIP3 H195096 9.974 3.330 9.673 0.2112 -0.1018 -0.0860 +61163TIP3 H295097 9.861 3.254 9.738 -0.7404 0.4240 -1.0980 +61164TIP3 OH295098 7.781 2.891 8.343 -0.0944 0.3123 -0.6262 +61164TIP3 H195099 7.760 2.798 8.349 0.0802 0.2975 -0.1705 +61164TIP3 H295100 7.756 2.916 8.254 1.3555 -0.5287 -1.3094 +61165TIP3 OH295101 5.572 7.580 15.959 0.3940 0.0605 0.2713 +61165TIP3 H195102 5.596 7.558 15.869 0.5431 -0.1412 0.3583 +61165TIP3 H295103 5.609 7.509 16.012 0.8889 0.5236 0.5634 +61166TIP3 OH295104 7.306 1.910 22.009 -0.2743 -0.4014 -0.1727 +61166TIP3 H195105 7.400 1.922 21.999 -0.2530 0.7503 1.1934 +61166TIP3 H295106 7.297 1.849 22.083 -0.6021 -0.7018 -0.4572 +61167TIP3 OH295107 9.965 10.558 15.377 -0.1508 0.1242 0.4123 +61167TIP3 H195108 9.880 10.528 15.343 -0.4069 0.0390 1.0985 +61167TIP3 H295109 9.944 10.638 15.425 0.5463 1.5260 -1.5105 +61168TIP3 OH295110 8.403 6.696 14.247 0.1493 -0.6281 -0.1167 +61168TIP3 H195111 8.366 6.637 14.312 -0.2674 0.7823 0.9622 +61168TIP3 H295112 8.415 6.641 14.169 1.5711 -2.6120 1.3994 +61169TIP3 OH295113 0.367 6.765 9.888 1.2216 -0.0904 0.0288 +61169TIP3 H195114 0.426 6.733 9.820 1.0865 -2.6799 1.0428 +61169TIP3 H295115 0.337 6.687 9.934 -1.8589 1.2054 0.5230 +61170TIP3 OH295116 4.464 3.006 18.891 0.2658 -0.3319 -0.1015 +61170TIP3 H195117 4.517 3.086 18.892 -1.2205 0.7131 1.6291 +61170TIP3 H295118 4.395 3.023 18.828 1.0806 -1.1000 -1.2397 +61171TIP3 OH295119 0.053 1.630 11.573 0.1494 0.1942 -0.0054 +61171TIP3 H195120 0.067 1.711 11.523 -1.8349 0.1460 -0.7124 +61171TIP3 H295121 -0.009 1.655 11.641 -0.5450 -0.7391 -0.2821 +61172TIP3 OH295122 1.369 11.403 2.844 -0.4834 0.8264 0.5553 +61172TIP3 H195123 1.316 11.482 2.829 2.8836 3.0156 -1.0441 +61172TIP3 H295124 1.434 11.431 2.909 -0.4331 -1.3594 1.5160 +61173TIP3 OH295125 6.468 1.469 14.134 -0.4250 0.1944 0.0260 +61173TIP3 H195126 6.470 1.493 14.042 -0.1668 -0.3028 -0.1005 +61173TIP3 H295127 6.490 1.550 14.181 -0.4745 0.4256 -0.3494 +61174TIP3 OH295128 8.793 2.250 15.011 -0.0982 -0.3404 0.7953 +61174TIP3 H195129 8.756 2.222 14.927 0.1287 1.7588 -0.0448 +61174TIP3 H295130 8.886 2.262 14.994 -0.3852 2.2805 0.6602 +61175TIP3 OH295131 9.014 0.266 8.789 -0.0308 0.9749 0.6459 +61175TIP3 H195132 9.058 0.234 8.710 -0.4234 1.9066 0.0275 +61175TIP3 H295133 9.061 0.225 8.861 -0.5506 -1.0267 -0.0948 +61176TIP3 OH295134 10.254 0.163 13.263 0.9210 -0.3059 -0.2794 +61176TIP3 H195135 10.159 0.176 13.270 0.8917 0.1623 -1.3096 +61176TIP3 H295136 10.292 0.241 13.302 0.9208 -0.9733 1.1066 +61177TIP3 OH295137 3.564 8.855 11.795 0.1339 0.1337 0.2899 +61177TIP3 H195138 3.477 8.887 11.817 0.4538 -0.1776 2.1055 +61177TIP3 H295139 3.590 8.800 11.868 1.5354 -0.4541 -0.5928 +61178TIP3 OH295140 1.433 7.745 11.388 -0.0438 -0.1825 0.3436 +61178TIP3 H195141 1.473 7.660 11.406 0.7189 0.0616 -0.1203 +61178TIP3 H295142 1.342 7.725 11.366 0.4465 -1.0214 -1.0520 +61179TIP3 OH295143 9.623 5.570 2.307 -0.6706 -0.3796 0.0893 +61179TIP3 H195144 9.700 5.593 2.256 0.2662 0.0710 1.6232 +61179TIP3 H295145 9.635 5.616 2.390 -1.7419 -1.6664 1.0038 +61180TIP3 OH295146 4.882 3.934 12.516 0.1431 -0.3871 -0.1548 +61180TIP3 H195147 4.918 3.852 12.482 0.4184 -0.9226 1.3183 +61180TIP3 H295148 4.899 3.929 12.610 -1.4827 0.5388 0.2185 +61181TIP3 OH295149 5.137 7.421 15.906 0.1252 0.1531 -0.2390 +61181TIP3 H195150 5.098 7.490 15.959 -0.4886 0.3023 -0.8668 +61181TIP3 H295151 5.206 7.384 15.961 -0.7702 0.0218 0.8166 +61182TIP3 OH295152 6.563 4.072 9.975 0.1500 0.3708 -0.2732 +61182TIP3 H195153 6.477 4.085 10.014 1.0091 0.1227 1.8102 +61182TIP3 H295154 6.622 4.126 10.028 1.4793 -0.4789 -0.8340 +61183TIP3 OH295155 10.243 8.898 9.168 0.3542 -0.4447 0.1466 +61183TIP3 H195156 10.264 8.897 9.074 -1.6339 0.0297 -0.3426 +61183TIP3 H295157 10.220 8.988 9.187 -1.1945 -0.9143 0.6173 +61184TIP3 OH295158 5.770 6.500 9.783 0.3321 -0.7560 0.2202 +61184TIP3 H195159 5.713 6.446 9.728 0.2395 -1.3048 0.8326 +61184TIP3 H295160 5.854 6.454 9.784 0.3622 -0.7015 0.4491 +61185TIP3 OH295161 4.988 2.533 15.239 0.4033 -0.2647 0.5778 +61185TIP3 H195162 4.927 2.472 15.197 -0.4890 1.0512 -0.1089 +61185TIP3 H295163 4.988 2.610 15.181 -0.8516 1.6209 2.9318 +61186TIP3 OH295164 7.474 9.110 21.957 0.5433 0.0336 0.2375 +61186TIP3 H195165 7.543 9.148 21.903 -1.3512 1.8231 -1.1004 +61186TIP3 H295166 7.404 9.089 21.895 -1.2917 1.1073 1.8283 +61187TIP3 OH295167 5.767 6.990 0.810 -0.3475 0.3595 0.1944 +61187TIP3 H195168 5.775 6.897 0.788 0.1129 -0.3460 2.9960 +61187TIP3 H295169 5.673 7.006 0.809 -0.5896 -0.7398 1.7100 +61188TIP3 OH295170 8.223 5.173 13.043 -0.3237 0.2283 -0.3936 +61188TIP3 H195171 8.185 5.192 13.128 -0.6552 -0.2971 -0.4181 +61188TIP3 H295172 8.272 5.091 13.057 -0.7921 -0.1299 -0.8263 +61189TIP3 OH295173 4.505 11.371 12.313 -0.0835 -0.6772 0.2041 +61189TIP3 H195174 4.441 11.320 12.262 0.1168 -1.2893 0.5652 +61189TIP3 H295175 4.527 11.315 12.387 1.7399 -0.9575 -0.5126 +61190TIP3 OH295176 2.430 1.712 15.299 0.1996 -0.3311 -0.5673 +61190TIP3 H195177 2.439 1.776 15.229 1.0973 1.1111 0.8005 +61190TIP3 H295178 2.385 1.759 15.370 -0.7202 -1.7527 -0.1590 +61191TIP3 OH295179 11.694 2.158 11.787 0.3644 -0.7262 -0.5062 +61191TIP3 H195180 11.756 2.120 11.726 -0.4905 0.4197 -2.1827 +61191TIP3 H295181 11.618 2.181 11.733 -0.5074 0.1910 1.0216 +61192TIP3 OH295182 9.347 3.995 14.085 -0.4635 -0.7854 -0.1302 +61192TIP3 H195183 9.277 4.008 14.021 -1.8836 -0.5333 1.4086 +61192TIP3 H295184 9.387 3.912 14.060 -0.2393 -0.1774 -1.9668 +61193TIP3 OH295185 3.414 11.254 8.510 -0.1438 0.5044 0.5664 +61193TIP3 H195186 3.432 11.202 8.432 0.0106 0.4116 0.6633 +61193TIP3 H295187 3.352 11.201 8.560 -0.2158 0.5480 0.5228 +61194TIP3 OH295188 10.751 10.789 23.222 0.0430 0.1934 -0.2493 +61194TIP3 H195189 10.839 10.757 23.206 -0.1561 -0.3505 -0.2845 +61194TIP3 H295190 10.736 10.854 23.154 0.1325 -0.2742 -0.7197 +61195TIP3 OH295191 9.895 9.473 13.024 -0.6572 -0.0597 0.5103 +61195TIP3 H195192 9.973 9.518 12.990 -2.8238 3.3599 -0.5229 +61195TIP3 H295193 9.879 9.514 13.109 -0.3120 -2.1917 1.6789 +61196TIP3 OH295194 3.862 4.462 19.722 -0.3194 -0.0658 -0.2254 +61196TIP3 H195195 3.936 4.487 19.666 -0.1021 -0.9339 -0.3481 +61196TIP3 H295196 3.897 4.391 19.776 -1.0266 -0.3943 -0.1943 +61197TIP3 OH295197 11.557 10.270 10.384 0.5520 0.2693 -0.1447 +61197TIP3 H195198 11.520 10.191 10.345 -0.6055 0.9220 -0.4282 +61197TIP3 H295199 11.524 10.270 10.474 1.0956 0.0856 0.0542 +61198TIP3 OH295200 10.039 7.855 8.389 -0.1733 -0.1767 0.2565 +61198TIP3 H195201 10.033 7.814 8.476 -1.5716 -0.2672 0.1526 +61198TIP3 H295202 9.983 7.799 8.334 0.4492 0.0673 -0.6271 +61199TIP3 OH295203 6.431 3.462 8.047 -0.2279 -0.1157 -0.2504 +61199TIP3 H195204 6.485 3.540 8.045 -0.9681 0.4130 -0.2656 +61199TIP3 H295205 6.477 3.398 7.992 0.7952 0.0183 0.4267 +61200TIP3 OH295206 2.163 8.536 9.054 -0.4570 -0.1060 0.2922 +61200TIP3 H195207 2.110 8.456 9.055 -1.8534 0.6869 -1.9094 +61200TIP3 H295208 2.253 8.506 9.061 -0.9520 -1.8826 -0.4879 +61201TIP3 OH295209 9.463 11.544 16.168 0.0620 0.2285 0.3960 +61201TIP3 H195210 9.398 11.515 16.104 -1.3886 1.6522 1.1647 +61201TIP3 H295211 9.509 11.463 16.192 -2.5727 -1.2063 1.0791 +61202TIP3 OH295212 7.094 0.078 23.104 0.0117 0.4703 0.1630 +61202TIP3 H195213 7.120 -0.000 23.153 2.7083 2.3449 1.9951 +61202TIP3 H295214 7.087 0.048 23.013 -1.1806 -2.2794 1.0444 +61203TIP3 OH295215 8.920 11.353 13.272 0.1892 -0.3306 0.3829 +61203TIP3 H195216 8.994 11.303 13.304 -0.4801 -0.7327 1.3565 +61203TIP3 H295217 8.949 11.444 13.274 0.5766 -0.4655 0.9721 +61204TIP3 OH295218 1.466 2.991 13.831 -0.2133 0.0897 -0.1707 +61204TIP3 H195219 1.499 3.052 13.765 0.2551 1.2240 1.0721 +61204TIP3 H295220 1.493 3.028 13.914 -0.3431 -1.5908 0.6605 +61205TIP3 OH295221 8.835 7.284 14.151 -0.6810 -0.6384 -0.0133 +61205TIP3 H195222 8.832 7.283 14.055 1.6907 -2.5276 -0.1600 +61205TIP3 H295223 8.922 7.317 14.172 -0.5610 -1.8040 1.4496 +61206TIP3 OH295224 5.779 9.250 13.347 -0.4887 -0.1286 0.1818 +61206TIP3 H195225 5.787 9.212 13.259 0.1068 -0.7473 0.4948 +61206TIP3 H295226 5.695 9.295 13.346 -0.5851 -0.3168 -0.6403 +61207TIP3 OH295227 2.675 2.867 12.418 -0.1294 0.6042 0.0489 +61207TIP3 H195228 2.731 2.791 12.426 -1.9293 -0.9205 -0.8760 +61207TIP3 H295229 2.710 2.930 12.480 2.2769 -0.4058 -0.1737 +61208TIP3 OH295230 7.518 9.385 14.538 0.4632 -0.0479 -0.5927 +61208TIP3 H195231 7.527 9.479 14.552 2.4190 -0.1113 -1.1096 +61208TIP3 H295232 7.590 9.346 14.589 -0.0582 -1.2279 -0.7243 +61209TIP3 OH295233 10.335 7.387 9.496 0.2631 -0.2281 0.3040 +61209TIP3 H195234 10.342 7.482 9.505 1.0520 -0.4078 2.0488 +61209TIP3 H295235 10.388 7.352 9.568 -0.7458 -1.9842 0.2563 +61210TIP3 OH295236 7.079 1.324 2.997 0.7242 0.5729 -0.9127 +61210TIP3 H195237 7.020 1.378 3.048 1.1049 0.6952 -0.5952 +61210TIP3 H295238 7.082 1.367 2.911 2.0477 1.8457 -0.2723 +61211TIP3 OH295239 2.164 9.701 13.994 0.0705 0.2012 -0.1043 +61211TIP3 H195240 2.095 9.748 14.040 -0.2666 -0.9521 0.6105 +61211TIP3 H295241 2.121 9.666 13.916 0.5763 1.9272 -1.2015 +61212TIP3 OH295242 6.949 1.420 14.129 0.5232 0.2586 0.5840 +61212TIP3 H195243 7.025 1.367 14.104 0.0766 -0.4979 0.8122 +61212TIP3 H295244 6.955 1.428 14.224 -0.7425 -1.5062 0.8686 +61213TIP3 OH295245 11.596 6.503 12.598 0.2239 0.5163 -0.4075 +61213TIP3 H195246 11.627 6.580 12.551 -1.3439 1.3727 -0.0925 +61213TIP3 H295247 11.664 6.437 12.583 1.3606 1.7957 -1.0786 +61214TIP3 OH295248 1.475 1.192 21.687 0.3842 -0.2086 -0.0716 +61214TIP3 H195249 1.548 1.150 21.733 1.9153 -0.7680 -2.8264 +61214TIP3 H295250 1.482 1.284 21.711 1.8645 -0.2886 -0.1025 +61215TIP3 OH295251 9.427 3.005 16.321 -0.0304 0.1055 -0.0127 +61215TIP3 H195252 9.439 2.916 16.288 0.1178 -0.4665 1.4715 +61215TIP3 H295253 9.499 3.055 16.283 0.9047 -0.8334 0.4635 +61216TIP3 OH295254 3.667 11.383 16.689 0.2174 0.2180 -0.3393 +61216TIP3 H195255 3.662 11.292 16.659 -2.2606 0.0713 0.3027 +61216TIP3 H295256 3.658 11.377 16.784 2.1297 1.0579 -0.0581 +61217TIP3 OH295257 10.818 1.859 11.275 0.2469 -0.7432 0.1477 +61217TIP3 H195258 10.757 1.912 11.224 2.6471 2.1105 -0.0288 +61217TIP3 H295259 10.836 1.783 11.219 -0.3944 0.1953 -1.3869 +61218TIP3 OH295260 5.670 1.325 1.694 0.2457 -0.3957 0.2661 +61218TIP3 H195261 5.597 1.376 1.661 0.7961 0.8552 0.9107 +61218TIP3 H295262 5.748 1.377 1.673 1.0074 -1.7934 -0.6125 +61219TIP3 OH295263 7.621 6.802 14.620 0.1549 0.8696 -0.5388 +61219TIP3 H195264 7.617 6.718 14.573 1.2380 1.3243 -1.4888 +61219TIP3 H295265 7.534 6.839 14.610 -0.1404 0.1647 -0.6735 +61220TIP3 OH295266 11.036 7.394 7.697 0.0202 0.1590 -0.4671 +61220TIP3 H195267 11.120 7.379 7.739 0.5989 0.6990 -1.4011 +61220TIP3 H295268 11.016 7.486 7.714 0.2776 0.3943 -1.3777 +61221TIP3 OH295269 11.375 9.725 11.727 -0.0239 -0.6037 0.0781 +61221TIP3 H195270 11.465 9.757 11.734 1.1057 -3.6029 0.6375 +61221TIP3 H295271 11.345 9.755 11.641 0.4420 2.7025 0.9330 +61222TIP3 OH295272 0.021 10.092 9.364 0.9833 0.1438 -0.5445 +61222TIP3 H195273 -0.039 10.158 9.398 -0.5165 -1.3656 -0.1367 +61222TIP3 H295274 0.104 10.139 9.353 0.1234 1.9495 0.2138 +61223TIP3 OH295275 7.176 7.459 22.675 -0.0564 -0.2367 0.1464 +61223TIP3 H195276 7.121 7.383 22.657 1.0847 -1.3455 1.1281 +61223TIP3 H295277 7.189 7.457 22.770 1.6006 0.0082 -0.0344 +61224TIP3 OH295278 3.697 9.405 8.572 0.2026 0.1249 -0.0343 +61224TIP3 H195279 3.672 9.443 8.488 -0.9492 1.8400 1.0234 +61224TIP3 H295280 3.787 9.435 8.586 -0.1215 1.0832 0.0204 +61225TIP3 OH295281 4.282 0.875 8.689 0.0848 0.1814 -0.4161 +61225TIP3 H195282 4.312 0.829 8.611 -1.1756 -0.6671 -0.4182 +61225TIP3 H295283 4.256 0.805 8.750 -1.4134 0.8590 -0.2373 +61226TIP3 OH295284 8.467 5.735 13.711 -0.6472 -0.7468 -0.3160 +61226TIP3 H195285 8.539 5.749 13.650 0.8921 0.6222 1.6998 +61226TIP3 H295286 8.436 5.647 13.691 2.6898 -2.1060 -0.2252 +61227TIP3 OH295287 0.983 4.603 10.160 -0.0445 -0.1981 0.0123 +61227TIP3 H195288 0.899 4.582 10.200 -0.5692 -1.3451 -1.5855 +61227TIP3 H295289 1.034 4.522 10.165 1.7011 0.9446 2.5319 +61228TIP3 OH295290 4.676 7.307 23.071 -0.0913 0.1349 -0.3714 +61228TIP3 H195291 4.685 7.377 23.006 0.6783 -0.0309 -0.4503 +61228TIP3 H295292 4.753 7.253 23.059 0.2146 0.2629 0.8741 +61229TIP3 OH295293 4.453 8.345 11.990 0.1349 0.3011 0.3455 +61229TIP3 H195294 4.360 8.364 11.987 0.5417 2.6466 0.7222 +61229TIP3 H295295 4.469 8.290 11.913 -1.5052 -0.0427 0.2133 +61230TIP3 OH295296 1.704 5.402 2.932 0.1618 0.2157 -0.5436 +61230TIP3 H195297 1.779 5.434 2.983 0.0230 -0.5136 0.1355 +61230TIP3 H295298 1.630 5.409 2.993 -0.3194 0.8447 -1.1780 +61231TIP3 OH295299 0.732 8.541 14.655 -0.2570 -0.0260 -0.1487 +61231TIP3 H195300 0.780 8.489 14.719 0.6042 0.1373 -0.6452 +61231TIP3 H295301 0.760 8.507 14.570 -1.3569 -0.2230 -0.4589 +61232TIP3 OH295302 11.239 9.590 9.462 0.0496 0.8572 0.0323 +61232TIP3 H195303 11.297 9.607 9.537 -0.9264 -0.4697 1.1281 +61232TIP3 H295304 11.278 9.640 9.391 3.2027 -0.7999 0.4263 +61233TIP3 OH295305 3.214 10.647 10.621 -0.0352 0.0989 -0.1740 +61233TIP3 H195306 3.167 10.694 10.690 0.9111 1.0756 -0.1683 +61233TIP3 H295307 3.179 10.682 10.539 -2.4454 -2.3181 -0.3051 +61234TIP3 OH295308 8.073 11.508 2.519 0.3692 -0.1125 0.0846 +61234TIP3 H195309 7.984 11.500 2.552 0.3163 -1.7285 -0.3711 +61234TIP3 H295310 8.069 11.579 2.455 -0.6297 -0.2673 -0.0410 +61235TIP3 OH295311 2.295 4.007 21.076 0.4713 0.3779 -0.4986 +61235TIP3 H195312 2.288 3.955 21.156 -2.2025 2.7839 1.0279 +61235TIP3 H295313 2.216 3.986 21.027 -1.0798 3.3251 0.5158 +61236TIP3 OH295314 2.851 9.439 11.284 0.1651 -0.2219 -0.4930 +61236TIP3 H195315 2.777 9.496 11.263 0.1317 -0.8197 -2.2070 +61236TIP3 H295316 2.873 9.459 11.375 -2.6512 -0.6297 0.3775 +61237TIP3 OH295317 2.295 1.420 14.079 0.0015 -0.2779 -0.5220 +61237TIP3 H195318 2.214 1.371 14.081 -1.3088 1.6479 3.2967 +61237TIP3 H295319 2.350 1.380 14.147 1.3832 -0.1775 -1.5271 +61238TIP3 OH295320 4.984 4.358 2.115 -0.2367 0.5999 0.1984 +61238TIP3 H195321 4.907 4.303 2.100 -0.4056 1.4376 -2.3734 +61238TIP3 H295322 5.057 4.309 2.077 0.4853 0.0537 2.1543 +61239TIP3 OH295323 7.659 10.444 13.201 0.2638 -0.1549 0.4130 +61239TIP3 H195324 7.712 10.415 13.126 -0.4301 -0.3688 -0.0070 +61239TIP3 H295325 7.621 10.363 13.235 -1.4589 0.1895 -0.5853 +61240TIP3 OH295326 9.972 1.815 14.573 0.4827 0.3879 0.1414 +61240TIP3 H195327 9.966 1.741 14.512 -0.8099 0.5112 0.0854 +61240TIP3 H295328 10.064 1.820 14.595 0.4886 -1.8183 0.8492 +61241TIP3 OH295329 4.318 4.707 9.171 0.3401 -0.0545 -0.2988 +61241TIP3 H195330 4.279 4.774 9.227 0.8275 1.1240 -1.3215 +61241TIP3 H295331 4.339 4.753 9.090 1.5782 -1.2242 -0.6726 +61242TIP3 OH295332 6.391 7.548 14.420 0.7628 0.1628 -0.7682 +61242TIP3 H195333 6.437 7.488 14.480 0.1703 -0.4206 -0.8845 +61242TIP3 H295334 6.441 7.630 14.425 -0.3401 0.7653 1.9916 +61243TIP3 OH295335 4.755 3.085 22.558 0.0005 0.1311 0.2773 +61243TIP3 H195336 4.664 3.087 22.588 -0.5959 0.1671 -1.4014 +61243TIP3 H295337 4.764 3.162 22.503 0.8904 -0.1474 0.0137 +61244TIP3 OH295338 1.236 3.203 7.949 0.1496 0.5480 -0.2269 +61244TIP3 H195339 1.308 3.161 7.901 0.9582 1.6865 -0.0690 +61244TIP3 H295340 1.174 3.133 7.967 1.1633 -0.4411 -0.4906 +61245TIP3 OH295341 3.714 4.916 9.349 -0.2079 -0.4243 0.4138 +61245TIP3 H195342 3.676 4.830 9.364 0.4829 -0.9037 -0.4903 +61245TIP3 H295343 3.758 4.938 9.431 0.2734 -1.2799 0.3965 +61246TIP3 OH295344 6.880 7.029 23.483 -0.4691 0.4614 0.2424 +61246TIP3 H195345 6.792 6.991 23.478 -0.6065 0.6607 0.9767 +61246TIP3 H295346 6.938 6.955 23.500 -0.6832 0.5039 1.2349 +61247TIP3 OH295347 2.177 0.272 20.661 -0.4340 0.5112 -0.2826 +61247TIP3 H195348 2.098 0.228 20.630 -1.2031 0.7966 1.1992 +61247TIP3 H295349 2.181 0.353 20.609 -2.3747 1.5812 1.1046 +61248TIP3 OH295350 10.214 0.404 16.074 -0.0108 0.8170 0.1616 +61248TIP3 H195351 10.152 0.425 16.144 1.3558 1.9698 1.0755 +61248TIP3 H295352 10.299 0.433 16.107 0.9655 -0.2520 -1.2601 +61249TIP3 OH295353 11.212 4.204 12.353 -0.5826 0.6118 -0.0312 +61249TIP3 H195354 11.191 4.189 12.445 -2.2039 0.2363 -0.4355 +61249TIP3 H295355 11.308 4.206 12.351 -0.4861 -0.4234 1.5059 +61250TIP3 OH295356 7.895 5.012 13.140 0.3418 -0.3565 0.2092 +61250TIP3 H195357 7.825 4.966 13.186 -0.3725 -1.3918 -1.7778 +61250TIP3 H295358 7.908 4.961 13.059 1.3427 1.4849 -0.8595 +61251TIP3 OH295359 7.200 7.897 10.685 0.4716 -0.5369 0.1007 +61251TIP3 H195360 7.197 7.836 10.610 0.7772 0.0717 -0.4150 +61251TIP3 H295361 7.243 7.847 10.754 -3.2573 -2.5573 1.2548 +61252TIP3 OH295362 9.367 9.236 12.604 0.2268 -0.7035 -0.2438 +61252TIP3 H195363 9.308 9.250 12.678 -1.1858 1.8648 -1.6865 +61252TIP3 H295364 9.453 9.223 12.643 -0.7108 -1.0934 1.8497 +61253TIP3 OH295365 6.883 9.491 21.812 -0.2400 0.6737 0.1775 +61253TIP3 H195366 6.898 9.488 21.718 -0.4496 0.0037 0.1554 +61253TIP3 H295367 6.809 9.432 21.826 1.0716 -0.8604 0.9995 +61254TIP3 OH295368 11.079 6.660 8.078 -0.5444 0.3646 0.3121 +61254TIP3 H195369 10.993 6.620 8.088 0.4976 -1.5213 2.9530 +61254TIP3 H295370 11.134 6.590 8.042 0.8181 -0.0921 2.9713 +61255TIP3 OH295371 9.823 6.422 22.203 -0.6693 -0.0720 0.2602 +61255TIP3 H195372 9.859 6.333 22.207 -2.6207 -0.9718 -0.7633 +61255TIP3 H295373 9.900 6.479 22.208 0.5374 -1.7220 2.5621 +61256TIP3 OH295374 6.195 3.316 10.880 0.0152 -0.8039 0.2422 +61256TIP3 H195375 6.205 3.404 10.917 0.7340 -0.4790 -0.6874 +61256TIP3 H295376 6.139 3.328 10.804 2.5109 -0.5789 -1.6939 +61257TIP3 OH295377 6.569 9.812 21.132 0.2057 0.1799 0.1284 +61257TIP3 H195378 6.652 9.857 21.116 -0.0553 1.4677 2.1342 +61257TIP3 H295379 6.593 9.719 21.136 1.5811 0.5421 0.8134 +61258TIP3 OH295380 4.503 4.587 13.277 -0.0282 -0.3301 0.3336 +61258TIP3 H195381 4.552 4.639 13.213 -0.0817 0.4199 0.8958 +61258TIP3 H295382 4.568 4.527 13.313 -0.0306 -0.8696 -0.5241 +61259TIP3 OH295383 8.837 5.297 14.321 0.3592 -0.0268 0.0318 +61259TIP3 H195384 8.842 5.281 14.227 -1.0266 0.6550 -0.1799 +61259TIP3 H295385 8.759 5.250 14.350 0.2246 0.5721 0.6658 +61260TIP3 OH295386 1.408 9.259 9.827 0.3947 -0.2029 -0.1813 +61260TIP3 H195387 1.362 9.232 9.748 1.1711 0.0620 -0.7323 +61260TIP3 H295388 1.398 9.354 9.829 1.6616 -0.0288 -0.8043 +61261TIP3 OH295389 6.468 1.594 19.338 0.2485 0.2260 -0.2647 +61261TIP3 H195390 6.436 1.667 19.284 2.1346 2.5464 1.4889 +61261TIP3 H295391 6.546 1.563 19.292 -0.3066 -0.4217 -0.7877 +61262TIP3 OH295392 1.529 1.754 10.924 0.5184 0.4260 -0.6930 +61262TIP3 H195393 1.577 1.832 10.950 2.2035 -1.0305 0.7982 +61262TIP3 H295394 1.461 1.745 10.991 -0.1552 0.9888 -1.2831 +61263TIP3 OH295395 3.132 4.923 22.925 -0.4233 -0.3925 -0.1015 +61263TIP3 H195396 3.171 4.964 23.002 -1.3778 1.1014 -0.3747 +61263TIP3 H295397 3.175 4.838 22.919 1.7458 0.5994 0.4093 +61264TIP3 OH295398 0.063 11.451 10.141 -0.0477 -0.0059 -0.1080 +61264TIP3 H195399 0.099 11.434 10.054 -0.2156 -2.2563 0.2161 +61264TIP3 H295400 0.132 11.499 10.187 0.3698 0.4523 -1.1974 +61265TIP3 OH295401 10.087 10.317 21.288 -0.3943 -0.0473 0.1666 +61265TIP3 H195402 10.137 10.237 21.273 -0.5603 -0.1480 0.1328 +61265TIP3 H295403 10.017 10.313 21.223 1.2127 1.5349 -1.7800 +61266TIP3 OH295404 1.584 6.621 10.248 0.5805 -0.2469 -0.2639 +61266TIP3 H195405 1.556 6.704 10.209 1.0737 -0.8003 -1.8980 +61266TIP3 H295406 1.513 6.596 10.307 -0.6828 0.1541 -1.5733 +61267TIP3 OH295407 4.166 6.681 12.188 -0.7640 -0.1641 -0.2245 +61267TIP3 H195408 4.204 6.708 12.271 1.4568 0.8724 -1.4630 +61267TIP3 H295409 4.123 6.760 12.154 -2.3979 -0.8058 0.2760 +61268TIP3 OH295410 9.759 1.113 7.709 -0.6221 0.2765 -0.6258 +61268TIP3 H195411 9.769 1.036 7.652 0.0452 0.0993 -0.2768 +61268TIP3 H295412 9.696 1.084 7.776 0.6397 -0.4408 0.2896 +61269TIP3 OH295413 11.314 6.347 11.729 -0.2025 -0.6744 0.5713 +61269TIP3 H195414 11.267 6.408 11.672 1.7675 -0.5239 -1.0026 +61269TIP3 H295415 11.245 6.301 11.776 -1.8349 0.9726 -0.0757 +61270TIP3 OH295416 6.040 6.241 13.601 0.3341 0.2313 -0.0355 +61270TIP3 H195417 5.963 6.195 13.633 0.5966 0.5306 1.0633 +61270TIP3 H295418 6.007 6.326 13.571 -0.0349 -0.3582 -1.3603 +61271TIP3 OH295419 10.914 10.952 12.303 -0.2118 0.0712 0.1325 +61271TIP3 H195420 10.827 10.955 12.341 -0.2362 -1.0141 0.2079 +61271TIP3 H295421 10.905 10.995 12.218 -0.0256 3.0771 1.5161 +61272TIP3 OH295422 7.043 0.524 13.543 -0.3074 -0.2335 -0.5466 +61272TIP3 H195423 6.989 0.561 13.472 -1.2681 -0.4673 0.0451 +61272TIP3 H295424 7.021 0.576 13.620 0.0906 -0.5262 -0.2302 +61273TIP3 OH295425 3.651 5.286 9.187 0.4482 0.1506 0.1203 +61273TIP3 H195426 3.557 5.281 9.207 0.1425 -1.3785 -1.4843 +61273TIP3 H295427 3.659 5.361 9.128 0.2794 0.4015 0.4119 +61274TIP3 OH295428 1.243 7.100 7.042 -0.3885 -0.1113 0.0228 +61274TIP3 H195429 1.195 7.127 7.120 -0.0906 0.1443 0.1183 +61274TIP3 H295430 1.289 7.178 7.013 -0.9477 -0.0517 -0.7476 +61275TIP3 OH295431 3.127 7.317 10.573 -0.1560 -0.3517 0.3557 +61275TIP3 H195432 3.222 7.319 10.580 -0.2744 1.4403 2.5309 +61275TIP3 H295433 3.105 7.393 10.520 -0.3662 -1.5862 -1.4086 +61276TIP3 OH295434 7.276 7.183 10.540 0.2812 -0.1570 0.4668 +61276TIP3 H195435 7.250 7.171 10.449 -0.8301 -0.7152 0.8297 +61276TIP3 H295436 7.308 7.097 10.567 0.5105 -0.0207 0.6330 +61277TIP3 OH295437 7.190 6.272 13.414 -0.2758 0.4035 0.4688 +61277TIP3 H195438 7.247 6.327 13.468 1.1664 0.2078 -0.7678 +61277TIP3 H295439 7.215 6.183 13.437 -0.4559 0.3107 0.3031 +61278TIP3 OH295440 9.408 3.212 10.467 0.4697 0.1542 -0.4802 +61278TIP3 H195441 9.502 3.215 10.455 0.7390 0.5069 1.4314 +61278TIP3 H295442 9.389 3.121 10.489 0.1924 -0.1393 -1.8104 +61279TIP3 OH295443 6.464 6.216 0.502 0.4904 0.1075 0.2009 +61279TIP3 H195444 6.384 6.211 0.556 0.5283 -0.8665 0.1826 +61279TIP3 H295445 6.469 6.131 0.459 0.6133 0.7788 -1.1457 +61280TIP3 OH295446 4.532 0.840 3.317 -0.2143 0.5297 -0.1596 +61280TIP3 H195447 4.478 0.774 3.273 -1.7045 1.0539 0.7781 +61280TIP3 H295448 4.508 0.832 3.410 1.2627 0.8768 0.2767 +61281TIP3 OH295449 2.130 2.099 9.181 1.0706 0.7495 0.1253 +61281TIP3 H195450 2.149 2.014 9.220 1.5645 1.2324 0.9661 +61281TIP3 H295451 2.045 2.124 9.218 -0.5884 -0.6868 -2.4128 +61282TIP3 OH295452 11.488 9.899 9.506 0.7602 -0.4215 -0.4418 +61282TIP3 H195453 11.506 9.867 9.417 2.3078 -0.7813 -0.0252 +61282TIP3 H295454 11.501 9.822 9.562 1.3906 0.1848 0.2549 +61283TIP3 OH295455 2.016 4.437 14.778 0.1187 0.1433 0.4484 +61283TIP3 H195456 2.038 4.528 14.759 0.0118 0.2504 0.8466 +61283TIP3 H295457 1.994 4.400 14.692 -1.4690 0.9208 0.4908 +61284TIP3 OH295458 8.494 8.083 8.254 0.8640 -0.7287 -0.0891 +61284TIP3 H195459 8.479 8.007 8.309 -1.1277 -1.4541 -1.5223 +61284TIP3 H295460 8.523 8.047 8.170 -0.0569 0.0720 -0.7707 +61285TIP3 OH295461 6.607 11.315 12.380 0.2932 1.0375 0.2826 +61285TIP3 H195462 6.564 11.348 12.459 -0.9588 -1.0162 0.5383 +61285TIP3 H295463 6.694 11.288 12.410 -0.0425 0.6173 0.9085 +61286TIP3 OH295464 10.114 4.614 11.710 0.0989 0.1501 -0.6367 +61286TIP3 H195465 10.102 4.535 11.763 0.7659 0.9536 0.7794 +61286TIP3 H295466 10.034 4.621 11.659 -0.4499 -0.8277 0.0520 +61287TIP3 OH295467 0.340 4.733 10.133 0.1147 -0.9427 0.2197 +61287TIP3 H195468 0.411 4.696 10.184 -0.1692 -1.4195 0.2806 +61287TIP3 H295469 0.308 4.807 10.184 -0.9051 -2.0888 1.3020 +61288TIP3 OH295470 3.497 4.942 9.671 -0.8960 -0.1212 0.1720 +61288TIP3 H195471 3.447 5.003 9.726 -1.6695 -0.8490 0.3034 +61288TIP3 H295472 3.441 4.928 9.595 0.0072 0.5896 -0.6496 +61289TIP3 OH295473 8.294 3.346 13.428 -0.1235 -0.1544 0.0429 +61289TIP3 H195474 8.372 3.292 13.446 1.6840 1.3511 -2.5855 +61289TIP3 H295475 8.221 3.284 13.431 1.2173 -1.7838 1.8237 +61290TIP3 OH295476 11.167 2.544 21.298 0.3810 0.1493 -0.6633 +61290TIP3 H195477 11.188 2.470 21.355 -1.2819 0.1449 0.0217 +61290TIP3 H295478 11.248 2.594 21.291 1.3190 -1.3157 -0.5117 +61291TIP3 OH295479 1.533 11.621 22.332 0.7845 0.0050 0.1074 +61291TIP3 H195480 1.525 11.526 22.339 0.4775 -0.1448 -1.7314 +61291TIP3 H295481 1.470 11.655 22.397 -2.5580 -1.1307 -2.2826 +61292TIP3 OH295482 7.171 3.409 11.539 0.1385 0.0778 -0.4192 +61292TIP3 H195483 7.151 3.474 11.605 -0.1614 -0.2400 -0.1939 +61292TIP3 H295484 7.262 3.382 11.557 -0.6370 -1.6213 1.2684 +61293TIP3 OH295485 0.083 0.221 13.855 0.0800 0.4919 0.2606 +61293TIP3 H195486 0.082 0.290 13.920 -0.7242 -0.3702 1.2075 +61293TIP3 H295487 0.059 0.142 13.904 0.3026 -0.3263 -0.9142 +61294TIP3 OH295488 10.259 3.205 10.432 0.3340 0.2508 0.2917 +61294TIP3 H195489 10.262 3.300 10.422 2.2950 0.0481 -2.1034 +61294TIP3 H295490 10.212 3.174 10.355 1.2063 -0.7551 0.1289 +61295TIP3 OH295491 7.876 1.203 7.683 0.2109 -0.2275 -0.3037 +61295TIP3 H195492 7.932 1.125 7.679 -0.0159 -0.4164 0.2300 +61295TIP3 H295493 7.805 1.179 7.742 -0.2635 0.1302 -0.7194 +61296TIP3 OH295494 6.351 0.471 0.505 -0.1674 -0.1613 0.2436 +61296TIP3 H195495 6.260 0.486 0.479 0.1476 -1.3679 -1.7217 +61296TIP3 H295496 6.359 0.517 0.588 -2.6131 -0.1444 0.5586 +61297TIP3 OH295497 4.723 6.600 9.006 -0.5900 -0.1212 -0.0388 +61297TIP3 H195498 4.790 6.533 9.020 0.2050 0.6452 -0.0841 +61297TIP3 H295499 4.771 6.683 9.010 -1.5384 0.4426 -0.0813 +61298TIP3 OH295500 3.846 3.119 10.602 -0.2166 0.6717 -0.1684 +61298TIP3 H195501 3.794 3.177 10.656 -1.1566 2.1131 -2.4992 +61298TIP3 H295502 3.932 3.118 10.644 -1.2725 0.5058 2.1368 +61299TIP3 OH295503 11.311 6.043 12.960 0.1072 -0.2893 -0.0774 +61299TIP3 H195504 11.276 5.956 12.940 0.3870 -0.0562 -1.7749 +61299TIP3 H295505 11.369 6.029 13.035 -0.2957 -1.4575 0.0287 +61300TIP3 OH295506 4.851 2.465 12.956 0.2184 0.2945 0.2955 +61300TIP3 H195507 4.923 2.528 12.950 0.0735 0.4943 0.6352 +61300TIP3 H295508 4.889 2.383 12.926 0.1667 0.7269 -1.0302 +61301TIP3 OH295509 7.853 11.105 11.612 -0.5333 0.1031 -0.4113 +61301TIP3 H195510 7.943 11.122 11.640 -0.5049 1.0705 -1.0526 +61301TIP3 H295511 7.829 11.181 11.559 -2.9561 1.6572 2.5738 +61302TIP3 OH295512 8.660 1.875 14.471 0.1667 -0.2332 0.0904 +61302TIP3 H195513 8.572 1.842 14.489 -0.5916 1.3478 -0.5671 +61302TIP3 H295514 8.704 1.874 14.556 -1.0915 0.6278 0.7780 +61303TIP3 OH295515 9.988 8.373 11.646 0.2883 0.0984 0.6204 +61303TIP3 H195516 9.908 8.334 11.611 0.7722 -0.6067 0.2758 +61303TIP3 H295517 10.044 8.388 11.570 0.0132 1.7679 0.7018 +61304TIP3 OH295518 2.534 11.587 9.733 0.3897 0.0925 0.2366 +61304TIP3 H195519 2.541 11.498 9.699 1.4279 -0.0664 0.8105 +61304TIP3 H295520 2.616 11.601 9.781 0.0488 1.1948 0.5365 +61305TIP3 OH295521 5.489 6.795 10.919 0.4403 -0.7444 -0.0031 +61305TIP3 H195522 5.519 6.705 10.905 -1.0584 -1.4291 0.8827 +61305TIP3 H295523 5.491 6.806 11.014 1.6443 0.5723 -0.1454 +61306TIP3 OH295524 6.544 4.711 1.356 -0.0422 0.6205 -0.0763 +61306TIP3 H195525 6.545 4.618 1.331 -0.2926 0.2487 1.2482 +61306TIP3 H295526 6.514 4.712 1.447 3.6244 1.6675 1.2953 +61307TIP3 OH295527 7.274 2.383 15.834 -0.4800 -0.1272 -0.1763 +61307TIP3 H195528 7.356 2.352 15.872 -0.3390 -0.1802 -0.5162 +61307TIP3 H295529 7.249 2.458 15.888 -0.9217 -0.9436 0.7670 +61308TIP3 OH295530 6.339 1.110 13.423 0.2066 0.4144 0.3602 +61308TIP3 H195531 6.246 1.119 13.445 -0.1172 1.4759 -1.3143 +61308TIP3 H295532 6.363 1.025 13.461 -1.7012 -0.3728 -0.0222 +61309TIP3 OH295533 5.821 4.188 15.102 0.4962 0.1727 -0.4463 +61309TIP3 H195534 5.746 4.224 15.151 -0.5024 -1.4403 -0.7266 +61309TIP3 H295535 5.818 4.232 15.017 -0.8255 -0.6701 -0.8582 +61310TIP3 OH295536 11.388 7.149 7.940 0.0786 0.2281 0.2557 +61310TIP3 H195537 11.446 7.206 7.990 0.7921 -0.3444 0.0898 +61310TIP3 H295538 11.418 7.157 7.850 1.3432 -1.7314 0.4475 +61311TIP3 OH295539 8.718 7.693 9.363 0.1804 0.1080 -0.2475 +61311TIP3 H195540 8.676 7.631 9.422 -0.3127 0.0016 -0.6980 +61311TIP3 H295541 8.713 7.777 9.408 0.3882 -0.0864 0.1403 +61312TIP3 OH295542 6.230 4.537 8.566 0.0789 -0.2613 0.3253 +61312TIP3 H195543 6.166 4.574 8.505 0.1510 0.5299 0.7078 +61312TIP3 H295544 6.237 4.445 8.542 -1.5886 -0.4916 0.5904 +61313TIP3 OH295545 1.139 7.052 13.968 0.0651 -0.6417 0.0451 +61313TIP3 H195546 1.208 7.106 14.008 0.4284 -1.3097 0.3418 +61313TIP3 H295547 1.187 6.990 13.913 -0.4412 0.5399 -1.8240 +61314TIP3 OH295548 6.380 9.521 9.492 -0.0005 -0.2014 -0.0836 +61314TIP3 H195549 6.346 9.438 9.459 0.4439 -0.0907 -0.8362 +61314TIP3 H295550 6.474 9.507 9.500 0.1518 0.4100 -0.7674 +61315TIP3 OH295551 8.110 4.869 13.730 0.0532 -0.1220 0.0525 +61315TIP3 H195552 8.137 4.788 13.774 -0.4061 -0.6290 -0.5914 +61315TIP3 H295553 8.074 4.841 13.646 -1.7167 0.5995 0.5320 +61316TIP3 OH295554 2.381 3.695 9.648 -0.4551 -0.1935 -0.2695 +61316TIP3 H195555 2.452 3.647 9.690 -0.4381 0.3100 0.2890 +61316TIP3 H295556 2.401 3.691 9.554 -1.1481 -2.3967 -0.3883 +61317TIP3 OH295557 3.431 2.065 13.426 0.4632 0.1654 0.3478 +61317TIP3 H195558 3.485 1.985 13.424 -0.4153 -0.4397 -1.6990 +61317TIP3 H295559 3.493 2.136 13.409 0.7388 -0.4875 -1.6285 +61318TIP3 OH295560 0.648 11.097 13.160 0.3569 -0.1290 0.7356 +61318TIP3 H195561 0.634 11.106 13.254 -2.5520 -1.5565 0.5547 +61318TIP3 H295562 0.689 11.011 13.150 -0.8372 -0.6937 0.6222 +61319TIP3 OH295563 10.457 11.375 11.929 0.6538 -0.1593 -0.0642 +61319TIP3 H195564 10.404 11.355 12.006 1.6705 -1.7477 0.2826 +61319TIP3 H295565 10.536 11.415 11.964 0.1466 1.2661 -0.4959 +61320TIP3 OH295566 5.603 10.791 16.098 -0.4179 0.0443 0.2249 +61320TIP3 H195567 5.512 10.810 16.076 -0.5602 1.4143 1.8272 +61320TIP3 H295568 5.614 10.699 16.076 -2.6148 -0.5456 1.3102 +61321TIP3 OH295569 7.226 1.277 9.060 0.0590 -0.1704 0.3425 +61321TIP3 H195570 7.265 1.326 9.132 0.0474 -0.3545 0.4731 +61321TIP3 H295571 7.137 1.312 9.053 -0.0122 -0.3070 0.5593 +61322TIP3 OH295572 6.435 1.485 11.443 0.4375 0.5111 0.1582 +61322TIP3 H195573 6.471 1.574 11.440 -0.7109 1.0224 1.1564 +61322TIP3 H295574 6.382 1.482 11.522 2.2206 -1.7828 1.3932 +61323TIP3 OH295575 7.837 0.761 10.851 -0.6845 -0.3758 -0.4047 +61323TIP3 H195576 7.772 0.829 10.833 -0.0858 0.1843 -0.4904 +61323TIP3 H295577 7.867 0.733 10.764 0.3200 0.4823 -0.3435 +61324TIP3 OH295578 1.432 3.110 7.788 0.5000 0.2476 0.7023 +61324TIP3 H195579 1.512 3.150 7.824 1.4783 0.2278 -1.3219 +61324TIP3 H295580 1.458 3.078 7.702 -1.0570 -2.1151 1.0384 +61325TIP3 OH295581 10.849 8.820 10.818 -0.1379 0.2591 -0.0024 +61325TIP3 H195582 10.801 8.833 10.737 2.2405 1.5690 -1.3167 +61325TIP3 H295583 10.896 8.737 10.806 -0.0622 0.2713 0.1971 +61326TIP3 OH295584 7.733 2.140 12.495 -0.4755 0.0540 -0.0491 +61326TIP3 H195585 7.742 2.048 12.520 -0.6590 0.4598 1.6112 +61326TIP3 H295586 7.640 2.151 12.474 -0.4107 -0.1744 -0.4746 +61327TIP3 OH295587 2.816 10.731 2.258 0.1277 -0.6020 -0.1616 +61327TIP3 H195588 2.795 10.650 2.304 2.2943 -0.4878 1.1877 +61327TIP3 H295589 2.911 10.740 2.266 0.2213 1.0491 -2.0427 +61328TIP3 OH295590 9.000 3.072 8.358 0.2046 0.5140 -0.1719 +61328TIP3 H195591 9.007 3.159 8.317 3.2458 0.4648 0.0608 +61328TIP3 H295592 9.086 3.033 8.346 -0.7616 -2.0651 0.7292 +61329TIP3 OH295593 9.303 4.705 13.395 0.0373 -0.1789 0.9419 +61329TIP3 H195594 9.335 4.643 13.330 0.4009 -0.1973 1.1285 +61329TIP3 H295595 9.294 4.653 13.475 -4.2792 -1.1587 0.0644 +61330TIP3 OH295596 9.528 2.614 11.290 0.3339 0.1868 -0.1384 +61330TIP3 H195597 9.437 2.582 11.292 0.5901 -0.8520 -2.0812 +61330TIP3 H295598 9.567 2.581 11.370 0.1707 -3.3346 -1.3092 +61331TIP3 OH295599 2.712 3.947 9.150 -0.5316 0.1552 -0.3521 +61331TIP3 H195600 2.709 3.894 9.070 -0.9227 0.4770 -0.5593 +61331TIP3 H295601 2.690 3.886 9.220 0.8023 -0.3588 -0.3571 +61332TIP3 OH295602 7.252 0.075 21.378 0.3750 0.0064 0.4708 +61332TIP3 H195603 7.275 -0.015 21.399 -1.1230 -0.2557 1.0669 +61332TIP3 H295604 7.223 0.073 21.287 0.5272 -0.0607 0.4219 +61333TIP3 OH295605 5.262 7.188 11.128 0.2095 -0.2466 0.2100 +61333TIP3 H195606 5.227 7.260 11.075 -0.0611 -0.9877 -0.6577 +61333TIP3 H295607 5.220 7.197 11.213 1.1547 1.3748 0.5548 +61334TIP3 OH295608 8.721 2.962 1.741 0.0279 0.6264 -0.3087 +61334TIP3 H195609 8.811 2.984 1.764 -0.5804 0.8072 2.1136 +61334TIP3 H295610 8.668 2.997 1.812 -2.0944 1.3775 -2.1445 +61335TIP3 OH295611 5.232 2.645 8.673 -0.2666 0.1260 0.2112 +61335TIP3 H195612 5.275 2.610 8.751 0.2093 0.4144 0.0794 +61335TIP3 H295613 5.149 2.598 8.668 0.9850 -2.1103 -0.8117 +61336TIP3 OH295614 6.404 5.456 11.989 -0.4955 -0.3371 -0.1982 +61336TIP3 H195615 6.330 5.411 11.950 -1.3251 0.0663 0.8769 +61336TIP3 H295616 6.369 5.541 12.017 0.2590 -0.3171 0.7295 +61337TIP3 OH295617 3.339 11.525 12.163 0.0845 0.0081 0.2636 +61337TIP3 H195618 3.291 11.540 12.082 0.7325 -0.0077 -0.1339 +61337TIP3 H295619 3.387 11.607 12.178 1.3010 -0.5578 -0.3106 +61338TIP3 OH295620 10.328 7.084 23.036 0.2589 -1.0445 0.3659 +61338TIP3 H195621 10.241 7.120 23.052 0.9755 -0.0168 2.3256 +61338TIP3 H295622 10.369 7.144 22.974 -0.6239 -1.9236 -1.1267 +61339TIP3 OH295623 3.232 6.439 12.863 -0.1152 0.2898 0.2775 +61339TIP3 H195624 3.163 6.437 12.929 -0.9583 -0.0716 -0.5927 +61339TIP3 H295625 3.230 6.529 12.829 -1.0442 -0.0517 -0.6316 +61340TIP3 OH295626 2.865 0.510 12.423 0.0657 0.0105 0.0206 +61340TIP3 H195627 2.795 0.445 12.432 -0.9600 0.7454 -2.1072 +61340TIP3 H295628 2.831 0.588 12.467 -0.8465 0.6050 -1.6483 +61341TIP3 OH295629 7.803 2.571 11.613 0.0701 -0.0152 -0.1370 +61341TIP3 H195630 7.860 2.495 11.625 0.9282 0.6006 -0.1541 +61341TIP3 H295631 7.766 2.587 11.700 1.3398 0.6463 0.3026 +61342TIP3 OH295632 6.776 5.616 9.152 0.5415 -0.0520 0.8734 +61342TIP3 H195633 6.699 5.673 9.159 0.7117 0.2876 0.1555 +61342TIP3 H295634 6.740 5.528 9.142 0.1475 0.3191 -1.6349 +61343TIP3 OH295635 8.069 11.527 10.147 -0.3266 0.2566 -0.3215 +61343TIP3 H195636 8.144 11.557 10.197 0.3794 1.0267 -1.7924 +61343TIP3 H295637 8.009 11.602 10.146 -0.9235 -0.1966 0.4495 +61344TIP3 OH295638 0.258 7.709 9.762 0.3082 -0.0730 -0.0417 +61344TIP3 H195639 0.227 7.653 9.691 2.1010 0.2246 -1.1144 +61344TIP3 H295640 0.307 7.650 9.820 -0.9689 -0.2746 0.8693 +61345TIP3 OH295641 3.011 4.718 14.047 -0.5653 -0.5734 -0.5639 +61345TIP3 H195642 3.040 4.766 13.969 1.0771 -0.6029 0.0029 +61345TIP3 H295643 3.092 4.693 14.092 -1.4357 -2.1382 0.2164 +61346TIP3 OH295644 6.284 2.153 15.317 -0.5649 0.1918 0.2128 +61346TIP3 H195645 6.329 2.106 15.247 -0.6190 -0.6299 0.7127 +61346TIP3 H295646 6.353 2.204 15.360 -0.6203 1.0898 -0.7364 +61347TIP3 OH295647 9.923 10.901 11.540 -0.6146 -0.2890 0.0861 +61347TIP3 H195648 9.982 10.833 11.509 -0.1309 0.8774 -1.7276 +61347TIP3 H295649 9.892 10.870 11.625 1.1001 -1.8248 0.1976 +61348TIP3 OH295650 10.591 0.008 12.158 -0.0767 0.1725 0.1646 +61348TIP3 H195651 10.518 0.028 12.217 -0.4619 -0.9948 0.1176 +61348TIP3 H295652 10.668 0.042 12.203 -0.6857 1.8756 -0.0146 +61349TIP3 OH295653 7.913 5.657 13.611 0.3865 0.0050 0.3061 +61349TIP3 H195654 7.966 5.642 13.689 -0.9141 -0.7209 1.0822 +61349TIP3 H295655 7.880 5.570 13.588 -0.7447 0.4925 0.0506 +61350TIP3 OH295656 10.621 6.178 15.659 0.6565 -0.2535 -0.1550 +61350TIP3 H195657 10.552 6.116 15.637 0.2230 -0.1457 0.8378 +61350TIP3 H295658 10.627 6.174 15.755 -0.3725 2.2755 0.0821 +61351TIP3 OH295659 8.580 9.722 10.065 -0.1375 0.0283 0.6149 +61351TIP3 H195660 8.546 9.645 10.111 0.4564 0.1883 1.3450 +61351TIP3 H295661 8.580 9.791 10.132 0.5404 0.3223 0.3107 +61352TIP3 OH295662 -0.005 3.283 14.043 -0.4919 0.6842 0.7167 +61352TIP3 H195663 0.084 3.305 14.069 -0.1619 1.2041 -0.7339 +61352TIP3 H295664 -0.012 3.316 13.953 -0.5612 -3.5154 -1.0238 +61353TIP3 OH295665 1.483 11.635 11.467 0.4989 0.0868 0.0479 +61353TIP3 H195666 1.467 11.695 11.540 -0.8566 0.8467 -0.8320 +61353TIP3 H295667 1.527 11.560 11.507 -2.0729 -0.4904 2.0795 +61354TIP3 OH295668 2.518 6.775 9.509 0.5118 0.2760 0.0306 +61354TIP3 H195669 2.565 6.804 9.431 0.2057 1.7606 0.3841 +61354TIP3 H295670 2.440 6.732 9.476 0.9433 -0.1103 -0.4986 +61355TIP3 OH295671 7.753 0.886 12.512 -0.5646 -0.1741 -0.1291 +61355TIP3 H195672 7.689 0.950 12.545 -1.1520 -1.0431 0.4779 +61355TIP3 H295673 7.708 0.802 12.521 0.2117 -0.6809 -0.8764 +61356TIP3 OH295674 10.593 7.796 11.925 0.4827 0.3951 -0.1600 +61356TIP3 H195675 10.562 7.853 11.996 0.7850 0.4382 -0.0575 +61356TIP3 H295676 10.630 7.721 11.970 0.1491 0.1481 -0.2940 +61357TIP3 OH295677 7.066 3.872 14.329 0.1980 0.0713 0.1248 +61357TIP3 H195678 7.088 3.779 14.322 1.3630 0.3384 -0.0331 +61357TIP3 H295679 7.139 3.917 14.287 0.1916 1.1103 1.1699 +61358TIP3 OH295680 3.603 10.608 9.708 -0.1245 -0.6874 -0.2250 +61358TIP3 H195681 3.628 10.521 9.741 0.8778 -0.9217 -1.5198 +61358TIP3 H295682 3.576 10.592 9.617 0.0298 0.3528 -0.4586 +61359TIP3 OH295683 3.916 11.409 13.922 0.1935 0.1774 -0.0191 +61359TIP3 H195684 3.917 11.463 13.843 0.7898 1.5375 0.8854 +61359TIP3 H295685 3.833 11.429 13.963 -0.0715 -0.4535 -0.2344 +61360TIP3 OH295686 11.193 4.756 12.984 -0.0210 -0.5100 0.3521 +61360TIP3 H195687 11.226 4.826 12.927 0.4090 -1.8901 -1.1436 +61360TIP3 H295688 11.251 4.758 13.060 1.6440 -0.9039 -0.8557 +61361TIP3 OH295689 7.397 8.461 8.969 -0.6693 0.0681 0.2269 +61361TIP3 H195690 7.452 8.521 9.020 -0.4638 0.2956 -0.2566 +61361TIP3 H295691 7.392 8.383 9.023 0.3545 -0.0556 0.1703 +61362TIP3 OH295692 3.753 4.394 9.866 0.3975 0.0175 0.0921 +61362TIP3 H195693 3.787 4.475 9.830 0.3748 -0.8881 -2.1158 +61362TIP3 H295694 3.768 4.328 9.798 -0.1653 -1.7145 1.5386 +61363TIP3 OH295695 5.633 0.800 16.051 -0.8642 -0.6723 -0.1838 +61363TIP3 H195696 5.620 0.706 16.039 0.5736 -0.8152 -0.7755 +61363TIP3 H295697 5.703 0.807 16.116 -1.3483 0.0054 0.2804 +61364TIP3 OH295698 10.268 2.411 9.178 -0.4170 -0.1966 0.2075 +61364TIP3 H195699 10.240 2.414 9.270 0.3132 0.1456 0.4264 +61364TIP3 H295700 10.192 2.444 9.129 -0.3544 0.8636 0.7963 +61365TIP3 OH295701 11.334 6.497 12.713 -0.0288 0.4647 0.4091 +61365TIP3 H195702 11.413 6.501 12.660 -0.2255 -0.1771 0.0492 +61365TIP3 H295703 11.267 6.539 12.659 0.2676 1.8909 1.1197 +61366TIP3 OH295704 2.511 2.778 9.150 -0.0401 -0.1156 -0.2100 +61366TIP3 H195705 2.427 2.821 9.138 0.7224 1.2037 -1.0744 +61366TIP3 H295706 2.514 2.756 9.243 -1.0297 0.4611 -0.0313 +61367TIP3 OH295707 11.152 5.131 9.602 0.0941 0.7247 -0.4741 +61367TIP3 H195708 11.211 5.118 9.529 -1.9989 -1.2412 -1.9510 +61367TIP3 H295709 11.154 5.048 9.650 -1.2936 0.6458 -0.4915 +61368TIP3 OH295710 6.360 7.889 14.521 0.3248 -0.6540 0.5844 +61368TIP3 H195711 6.355 7.915 14.429 -0.9626 -2.2864 0.1312 +61368TIP3 H295712 6.405 7.961 14.565 0.3434 0.4681 -1.2020 +61369TIP3 OH295713 9.979 3.321 13.481 0.1535 -0.1670 0.4484 +61369TIP3 H195714 10.011 3.300 13.393 0.4152 -0.5230 0.6273 +61369TIP3 H295715 9.944 3.410 13.473 -0.5508 -0.4917 -0.2093 +61370TIP3 OH295716 8.907 6.878 13.386 -0.0285 -0.5155 0.2707 +61370TIP3 H195717 8.934 6.929 13.462 1.6869 -0.9790 0.0180 +61370TIP3 H295718 8.930 6.787 13.408 1.4136 -0.5478 -1.1093 +61371TIP3 OH295719 8.903 5.116 1.481 0.3751 -0.0801 -0.0319 +61371TIP3 H195720 8.884 5.141 1.572 -0.2828 0.7196 -0.3808 +61371TIP3 H295721 8.918 5.021 1.486 -0.6262 -0.2194 0.7744 +61372TIP3 OH295722 7.517 1.699 11.433 0.3404 -0.1836 -0.3202 +61372TIP3 H195723 7.517 1.793 11.420 -1.6050 -0.2085 -0.7361 +61372TIP3 H295724 7.513 1.662 11.345 -1.7484 -0.5574 -0.1206 +61373TIP3 OH295725 1.505 0.596 14.770 -0.1567 -0.5351 -0.2562 +61373TIP3 H195726 1.483 0.627 14.858 0.9063 0.5293 -0.3412 +61373TIP3 H295727 1.426 0.614 14.718 -0.5046 -0.4373 0.2927 +61374TIP3 OH295728 2.998 8.325 13.607 -0.5762 -0.1298 -0.0688 +61374TIP3 H195729 2.960 8.413 13.600 -0.2153 0.1673 1.3593 +61374TIP3 H295730 3.034 8.307 13.520 -0.0469 1.4327 -0.1994 +61375TIP3 OH295731 8.910 -0.012 13.304 0.2054 -0.4056 0.2600 +61375TIP3 H195732 8.929 0.033 13.222 -0.1443 -0.4424 0.1575 +61375TIP3 H295733 8.816 0.002 13.318 0.3257 -0.1304 0.8153 +61376TIP3 OH295734 5.235 11.353 9.903 -0.1260 -0.4166 0.2969 +61376TIP3 H195735 5.263 11.441 9.878 -1.6704 0.5410 1.6779 +61376TIP3 H295736 5.246 11.350 9.998 -1.6006 -1.1134 0.4819 +61377TIP3 OH295737 5.644 4.738 8.608 0.0805 0.2143 0.3124 +61377TIP3 H195738 5.571 4.746 8.546 -0.6078 -2.1888 0.7247 +61377TIP3 H295739 5.717 4.707 8.556 -0.9912 -3.6609 0.8249 +61378TIP3 OH295740 1.212 10.020 12.617 -0.4671 0.4930 -0.1356 +61378TIP3 H195741 1.289 9.991 12.666 -1.6374 0.7622 1.9831 +61378TIP3 H295742 1.176 10.092 12.669 -1.5835 1.0814 -1.6374 +61379TIP3 OH295743 0.755 8.197 8.994 0.6483 0.1397 -0.2141 +61379TIP3 H195744 0.845 8.206 9.025 1.1619 -0.3397 -1.5287 +61379TIP3 H295745 0.712 8.145 9.062 1.6902 -0.7121 -0.1850 +61380TIP3 OH295746 7.630 4.958 20.908 -0.6933 -0.0974 -0.3930 +61380TIP3 H195747 7.649 4.939 20.816 0.4135 -0.3779 -0.1276 +61380TIP3 H295748 7.714 4.987 20.944 -1.2795 0.7374 0.3584 +61381TIP3 OH295749 3.571 3.705 12.818 -0.0040 -0.5742 0.1891 +61381TIP3 H195750 3.569 3.798 12.841 -0.9204 -0.5498 0.0475 +61381TIP3 H295751 3.516 3.663 12.884 -1.1734 -0.7459 -0.8575 +61382TIP3 OH295752 5.246 8.542 15.832 -0.5165 -0.0127 -0.1908 +61382TIP3 H195753 5.228 8.449 15.817 0.8525 -0.1776 -1.0691 +61382TIP3 H295754 5.197 8.587 15.763 -0.9104 -0.1080 0.0262 +61383TIP3 OH295755 2.891 5.841 13.860 0.0493 -0.0407 0.8406 +61383TIP3 H195756 2.868 5.933 13.871 2.2985 1.0886 -2.2926 +61383TIP3 H295757 2.813 5.801 13.823 -1.6695 -0.0293 4.1163 +61384TIP3 OH295758 9.393 11.409 21.889 0.5646 -0.0377 0.3049 +61384TIP3 H195759 9.391 11.426 21.984 0.8593 1.3615 0.0785 +61384TIP3 H295760 9.420 11.492 21.850 -2.1507 0.2891 -1.1985 +61385TIP3 OH295761 4.502 0.608 12.587 0.2580 -0.2839 -0.1228 +61385TIP3 H195762 4.473 0.518 12.573 0.5395 -0.3222 -0.4685 +61385TIP3 H295763 4.597 0.601 12.593 0.2549 -0.0535 0.2083 +61386TIP3 OH295764 3.594 0.903 23.149 0.0459 -0.3935 0.1053 +61386TIP3 H195765 3.672 0.920 23.202 0.2548 1.1481 -0.6547 +61386TIP3 H295766 3.623 0.916 23.059 -1.5113 2.2716 -0.1131 +61387TIP3 OH295767 6.790 0.441 14.033 -0.1727 0.2516 -0.3451 +61387TIP3 H195768 6.720 0.437 14.099 -1.1408 -1.7254 -1.4064 +61387TIP3 H295769 6.860 0.491 14.076 -2.3720 2.8041 0.5584 +61388TIP3 OH295770 3.643 9.903 8.909 0.2417 0.0419 0.1388 +61388TIP3 H195771 3.616 9.905 8.817 -0.4103 0.5886 0.3351 +61388TIP3 H295772 3.734 9.874 8.906 0.3740 0.4969 -0.7147 +61389TIP3 OH295773 0.382 7.110 11.876 -0.1298 0.3250 0.1742 +61389TIP3 H195774 0.394 7.050 11.949 -0.5624 1.7105 1.4319 +61389TIP3 H295775 0.387 7.055 11.798 -0.3160 -1.2924 1.2680 +61390TIP3 OH295776 6.502 5.965 11.228 0.0757 0.3139 0.1720 +61390TIP3 H195777 6.527 5.948 11.319 -1.3390 1.2213 0.7549 +61390TIP3 H295778 6.454 5.886 11.202 -0.3039 0.4248 0.5205 +61391TIP3 OH295779 6.976 8.220 10.198 0.3983 0.0031 -0.1213 +61391TIP3 H195780 6.975 8.159 10.272 -1.3751 0.7552 0.5291 +61391TIP3 H295781 7.018 8.171 10.128 1.9293 -0.8248 1.2896 +61392TIP3 OH295782 6.655 11.380 8.151 -0.3445 0.0471 -0.7537 +61392TIP3 H195783 6.732 11.437 8.144 0.8516 -1.4526 -0.2859 +61392TIP3 H295784 6.623 11.373 8.061 1.6318 -1.3261 -1.4313 +61393TIP3 OH295785 11.217 10.214 22.203 -1.1429 0.0703 0.3056 +61393TIP3 H195786 11.160 10.179 22.272 -0.4464 1.2069 1.5199 +61393TIP3 H295787 11.161 10.220 22.126 -1.4436 -3.1121 0.1488 +61394TIP3 OH295788 10.993 3.398 14.780 0.0801 -0.6160 0.4282 +61394TIP3 H195789 11.011 3.330 14.714 -0.9035 -0.9686 0.5061 +61394TIP3 H295790 11.058 3.382 14.849 1.4532 0.0684 -0.6502 +61395TIP3 OH295791 10.594 9.937 12.645 0.2079 -0.0136 -0.5431 +61395TIP3 H195792 10.597 9.876 12.718 1.4627 -0.1575 -0.6998 +61395TIP3 H295793 10.583 10.023 12.686 -1.7924 -0.3053 -0.3331 +61396TIP3 OH295794 8.815 3.998 13.059 0.2175 -0.6233 0.2514 +61396TIP3 H195795 8.843 3.929 12.999 -0.8319 0.0295 -1.0304 +61396TIP3 H295796 8.890 4.057 13.064 -0.4276 0.5849 -2.3767 +61397TIP3 OH295797 9.878 10.663 16.153 -0.2932 -0.0697 -0.0108 +61397TIP3 H195798 9.867 10.681 16.059 -0.6885 0.0342 0.0560 +61397TIP3 H295799 9.790 10.669 16.189 -0.1573 -0.2393 0.3477 +61398TIP3 OH295800 5.544 2.084 8.002 -0.0718 -0.2901 0.0179 +61398TIP3 H195801 5.576 2.118 7.918 -1.6255 -1.0455 -0.9328 +61398TIP3 H295802 5.622 2.079 8.057 0.7036 1.9629 -0.7485 +61399TIP3 OH295803 6.185 8.295 10.577 -0.2870 -0.7123 0.6055 +61399TIP3 H195804 6.127 8.242 10.524 0.5865 -0.2296 -0.8967 +61399TIP3 H295805 6.272 8.256 10.564 0.5986 1.6445 -1.4918 +61400TIP3 OH295806 10.048 9.126 23.223 0.1495 -0.1092 -0.1116 +61400TIP3 H195807 10.058 9.216 23.190 1.1649 0.1586 0.8583 +61400TIP3 H295808 9.966 9.128 23.273 1.4244 1.0328 2.0991 +61401TIP3 OH295809 9.977 7.950 22.114 -0.1322 -0.1579 0.3507 +61401TIP3 H195810 9.891 7.919 22.085 0.1575 -0.3990 -0.2688 +61401TIP3 H295811 9.982 8.041 22.083 0.0405 -0.3071 -0.0614 +61402TIP3 OH295812 0.457 6.573 13.211 -0.7411 -0.2806 -0.1615 +61402TIP3 H195813 0.529 6.561 13.150 -1.3172 -0.1024 -0.8959 +61402TIP3 H295814 0.378 6.563 13.158 -1.2577 0.2407 0.4799 +61403TIP3 OH295815 8.019 4.841 13.482 -0.3797 0.0783 0.1057 +61403TIP3 H195816 7.969 4.770 13.442 -2.1415 0.3305 1.6794 +61403TIP3 H295817 8.093 4.856 13.423 -0.5041 -2.3705 -0.7750 +61404TIP3 OH295818 9.927 5.986 8.895 -0.0701 -0.3194 -0.6856 +61404TIP3 H195819 9.886 6.055 8.947 0.2359 -0.5368 -0.1490 +61404TIP3 H295820 10.001 6.029 8.853 0.8625 -0.5822 0.6172 +61405TIP3 OH295821 10.260 3.209 10.041 0.3584 -0.1619 -0.3831 +61405TIP3 H195822 10.352 3.185 10.028 0.6112 0.5168 0.1114 +61405TIP3 H295823 10.261 3.304 10.056 -0.4394 -0.1211 -0.5174 +61406TIP3 OH295824 5.108 4.979 14.722 0.1363 -0.3821 0.1937 +61406TIP3 H195825 5.093 5.056 14.667 0.5130 1.4463 2.5182 +61406TIP3 H295826 5.033 4.975 14.780 1.1056 -0.5157 1.4815 +61407TIP3 OH295827 9.707 3.216 13.894 -0.7736 -0.0130 -0.0698 +61407TIP3 H195828 9.718 3.122 13.880 -2.1855 0.0241 -1.8528 +61407TIP3 H295829 9.792 3.254 13.873 -0.6657 -0.7608 -1.0516 +61408TIP3 OH295830 6.739 6.612 1.299 0.4578 -0.2136 -0.0837 +61408TIP3 H195831 6.762 6.658 1.379 -0.4760 -1.2290 0.8039 +61408TIP3 H295832 6.648 6.585 1.312 1.0174 -2.5207 -0.4000 +61409TIP3 OH295833 11.549 10.074 12.030 0.2611 -0.8379 -0.0201 +61409TIP3 H195834 11.580 10.154 11.988 2.0846 -1.4955 -0.0248 +61409TIP3 H295835 11.586 10.003 11.977 1.5014 -1.6824 1.8530 +61410TIP3 OH295836 8.503 0.576 0.783 -0.2239 -0.4351 0.4460 +61410TIP3 H195837 8.489 0.666 0.814 -1.9759 -0.4809 -0.1001 +61410TIP3 H295838 8.417 0.535 0.792 0.5763 -2.0964 0.7497 +61411TIP3 OH295839 8.376 0.704 16.416 0.1640 0.0195 0.0270 +61411TIP3 H195840 8.322 0.752 16.353 0.4246 0.4626 0.1345 +61411TIP3 H295841 8.360 0.748 16.500 0.1383 -0.3043 0.1906 +61412TIP3 OH295842 8.661 4.398 9.971 -0.4127 -0.3064 -0.1177 +61412TIP3 H195843 8.603 4.475 9.973 0.0652 0.0376 0.9324 +61412TIP3 H295844 8.625 4.344 9.900 -1.0133 0.6771 -0.5930 +61413TIP3 OH295845 9.750 10.491 16.499 0.1192 0.1446 -0.4547 +61413TIP3 H195846 9.843 10.475 16.516 0.1255 -0.1333 -0.7452 +61413TIP3 H295847 9.714 10.404 16.479 -0.2570 0.2111 -0.0861 +61414TIP3 OH295848 1.321 6.064 14.015 0.0950 -0.4989 0.1593 +61414TIP3 H195849 1.402 6.025 13.982 1.2828 0.8903 1.3413 +61414TIP3 H295850 1.314 6.031 14.105 -0.3270 -0.1133 0.2674 +61415TIP3 OH295851 8.908 10.660 15.107 1.0246 -0.4490 -0.0083 +61415TIP3 H195852 8.934 10.661 15.015 0.5536 -0.8946 -0.1499 +61415TIP3 H295853 8.842 10.728 15.115 1.8581 0.3474 0.2442 +61416TIP3 OH295854 2.831 9.084 19.557 -0.2721 0.1335 -0.1016 +61416TIP3 H195855 2.833 9.009 19.498 -0.3938 0.1798 -0.1650 +61416TIP3 H295856 2.804 9.157 19.502 -1.7968 -0.0874 0.2981 +61417TIP3 OH295857 11.367 11.103 8.711 -0.5208 0.1150 0.6279 +61417TIP3 H195858 11.302 11.035 8.691 -0.7257 0.8205 -1.3027 +61417TIP3 H295859 11.402 11.078 8.796 -0.9560 -2.1291 0.2106 +61418TIP3 OH295860 9.931 8.814 16.090 0.1960 0.0560 -0.2208 +61418TIP3 H195861 9.854 8.870 16.077 1.3159 1.3538 -1.6280 +61418TIP3 H295862 9.943 8.771 16.006 0.6129 -0.6951 0.2145 +61419TIP3 OH295863 6.923 3.161 11.836 0.1346 0.1884 -0.3802 +61419TIP3 H195864 6.891 3.251 11.840 -0.1069 0.0800 0.3653 +61419TIP3 H295865 6.867 3.118 11.772 -0.6613 0.2219 0.2799 +61420TIP3 OH295866 3.641 3.158 10.128 -0.1503 0.0774 -0.5223 +61420TIP3 H195867 3.671 3.249 10.130 0.9612 -0.2816 -0.2967 +61420TIP3 H295868 3.559 3.162 10.078 0.3957 1.0588 -1.3947 +61421TIP3 OH295869 3.789 11.139 8.674 -0.7508 -0.1636 0.0242 +61421TIP3 H195870 3.864 11.159 8.617 -0.1884 0.8110 1.0610 +61421TIP3 H295871 3.722 11.106 8.614 -0.0648 0.5086 -1.1659 +61422TIP3 OH295872 2.320 7.075 11.905 0.3155 0.3862 0.4414 +61422TIP3 H195873 2.340 7.168 11.913 1.4881 0.0580 1.6796 +61422TIP3 H295874 2.279 7.067 11.819 -0.1072 2.0805 0.4452 +61423TIP3 OH295875 8.249 10.489 9.174 -0.3640 0.0103 0.2470 +61423TIP3 H195876 8.252 10.395 9.156 -0.3819 0.0452 0.0664 +61423TIP3 H295877 8.237 10.495 9.269 1.3769 -0.1728 0.5139 +61424TIP3 OH295878 11.583 4.895 21.048 0.0958 0.1271 0.1740 +61424TIP3 H195879 11.678 4.888 21.037 0.1962 0.8628 0.4797 +61424TIP3 H295880 11.563 4.985 21.022 -0.9637 -0.8677 -2.8412 +61425TIP3 OH295881 5.615 1.290 13.136 -0.6508 -0.2496 0.1676 +61425TIP3 H195882 5.684 1.353 13.114 -0.7386 0.4574 1.8168 +61425TIP3 H295883 5.541 1.315 13.081 -0.3590 0.4775 0.1001 +61426TIP3 OH295884 0.499 11.279 12.597 -0.3809 -0.4022 -0.1097 +61426TIP3 H195885 0.459 11.278 12.684 2.0002 -2.8941 1.1326 +61426TIP3 H295886 0.441 11.333 12.544 -3.3078 -0.8418 2.3725 +61427TIP3 OH295887 11.412 11.637 13.085 -0.2875 0.0337 -0.4330 +61427TIP3 H195888 11.331 11.587 13.088 -1.5711 1.8574 -2.0783 +61427TIP3 H295889 11.472 11.585 13.032 -1.2152 -0.2366 -1.2206 +61428TIP3 OH295890 4.518 6.979 23.241 -0.7295 0.9213 0.1373 +61428TIP3 H195891 4.455 7.048 23.220 -0.1604 1.4555 0.1793 +61428TIP3 H295892 4.463 6.904 23.266 -1.4250 0.5268 -2.3254 +61429TIP3 OH295893 10.350 5.371 14.638 -0.1213 -0.1026 0.3041 +61429TIP3 H195894 10.428 5.415 14.606 0.6587 -0.8226 1.1698 +61429TIP3 H295895 10.375 5.337 14.723 -2.3069 2.3617 2.1208 +61430TIP3 OH295896 9.378 3.741 12.028 -0.0348 0.2742 0.4905 +61430TIP3 H195897 9.293 3.784 12.013 0.6049 2.7409 3.0767 +61430TIP3 H295898 9.358 3.648 12.026 -2.8309 0.7609 1.0389 +61431TIP3 OH295899 7.416 1.567 11.716 -0.4953 -0.3139 -0.3521 +61431TIP3 H195900 7.474 1.572 11.641 1.4322 1.2123 1.1315 +61431TIP3 H295901 7.461 1.617 11.785 -3.6751 1.1836 0.8493 +61432TIP3 OH295902 4.527 9.678 20.797 -0.3206 -0.6206 0.1958 +61432TIP3 H195903 4.490 9.594 20.824 0.5053 -0.6117 1.4353 +61432TIP3 H295904 4.621 9.661 20.787 -0.1051 0.2154 0.7422 +61433TIP3 OH295905 4.915 0.091 13.578 -0.2546 0.1532 -0.0910 +61433TIP3 H195906 4.984 0.084 13.512 -0.0090 0.0091 0.1785 +61433TIP3 H295907 4.861 0.013 13.564 -0.5838 0.4613 -0.5516 +61434TIP3 OH295908 3.110 9.175 10.165 -0.0309 -0.1909 0.2445 +61434TIP3 H195909 3.202 9.202 10.169 -0.2208 0.9729 -1.8114 +61434TIP3 H295910 3.069 9.238 10.105 -1.8116 -1.6655 -0.1778 +61435TIP3 OH295911 1.216 5.352 12.949 -0.5482 0.1803 0.0711 +61435TIP3 H195912 1.188 5.443 12.950 -1.6328 -0.1065 -1.1043 +61435TIP3 H295913 1.151 5.307 12.895 -0.5984 -1.4821 1.4087 +61436TIP3 OH295914 5.167 10.463 8.860 -0.1229 0.1442 -0.3605 +61436TIP3 H195915 5.163 10.424 8.947 -2.2560 0.4406 -0.2733 +61436TIP3 H295916 5.244 10.424 8.820 1.0051 0.1188 1.6929 +61437TIP3 OH295917 7.071 1.890 22.206 0.1026 -0.0988 -1.0109 +61437TIP3 H195918 6.989 1.851 22.240 -0.1723 1.0573 -0.3040 +61437TIP3 H295919 7.129 1.815 22.195 -0.5702 -0.7823 -0.1190 +61438TIP3 OH295920 4.864 6.321 9.579 0.7061 -0.4367 -0.0249 +61438TIP3 H195921 4.890 6.412 9.594 -2.4320 0.5314 0.2595 +61438TIP3 H295922 4.881 6.277 9.662 -1.9286 1.0871 1.4529 +61439TIP3 OH295923 5.984 5.271 10.806 -0.2909 -0.1404 -0.0830 +61439TIP3 H195924 5.893 5.258 10.833 -0.1533 0.9813 0.9719 +61439TIP3 H295925 5.981 5.348 10.749 -0.0081 -0.1375 -0.0938 +61440TIP3 OH295926 6.412 1.957 16.199 -0.6926 0.0876 0.0956 +61440TIP3 H195927 6.322 1.931 16.178 -0.1218 -0.2259 -2.2099 +61440TIP3 H295928 6.439 2.011 16.126 0.9168 0.4381 0.9058 +61441TIP3 OH295929 4.413 10.230 7.545 0.0841 0.1895 0.1495 +61441TIP3 H195930 4.488 10.289 7.550 -0.2167 0.5312 0.9731 +61441TIP3 H295931 4.347 10.271 7.601 -0.8057 0.0193 -0.7523 +61442TIP3 OH295932 9.133 5.564 0.047 -0.4334 0.0599 0.2113 +61442TIP3 H195933 9.119 5.488 0.103 -1.9751 -2.2693 -2.9738 +61442TIP3 H295934 9.044 5.595 0.026 0.0747 0.7383 -1.0500 +61443TIP3 OH295935 3.176 10.350 14.758 -0.7014 0.1266 0.5938 +61443TIP3 H195936 3.236 10.386 14.822 0.9499 -2.1568 0.4807 +61443TIP3 H295937 3.186 10.255 14.767 -0.2979 -0.3173 -3.0529 +61444TIP3 OH295938 0.391 7.452 2.718 -0.4816 0.4445 0.3734 +61444TIP3 H195939 0.374 7.518 2.650 -1.5885 1.0809 1.2347 +61444TIP3 H295940 0.344 7.485 2.795 -0.4612 -1.0036 1.0209 +61445TIP3 OH295941 3.709 8.838 13.355 0.0515 -0.0182 0.0878 +61445TIP3 H195942 3.789 8.885 13.379 0.1560 0.0284 -0.3535 +61445TIP3 H295943 3.739 8.754 13.322 -0.0468 0.2062 -0.5859 +61446TIP3 OH295944 4.993 2.907 11.779 0.0442 0.5211 0.3270 +61446TIP3 H195945 4.911 2.857 11.778 -0.7057 1.6626 1.3418 +61446TIP3 H295946 4.965 2.997 11.799 1.6418 0.7298 1.7761 +61447TIP3 OH295947 7.474 5.447 13.389 1.0907 -0.0302 0.2719 +61447TIP3 H195948 7.442 5.489 13.469 -0.3585 -1.0704 0.2766 +61447TIP3 H295949 7.519 5.517 13.341 -0.9669 1.4675 0.4067 +61448TIP3 OH295950 11.405 4.559 23.143 0.3511 -0.2154 -0.5447 +61448TIP3 H195951 11.409 4.509 23.061 -2.5698 -0.7594 -0.4534 +61448TIP3 H295952 11.337 4.625 23.128 1.6556 1.4830 0.5700 +61449TIP3 OH295953 5.459 9.014 3.607 -0.5819 -0.8577 -0.3826 +61449TIP3 H195954 5.371 9.036 3.638 -0.1742 -0.5489 0.5785 +61449TIP3 H295955 5.467 9.060 3.523 -1.1751 -0.5450 -0.2729 +61450TIP3 OH295956 9.873 1.090 11.786 0.3424 -0.8889 -0.2234 +61450TIP3 H195957 9.905 1.171 11.747 1.8077 -0.7370 1.1771 +61450TIP3 H295958 9.850 1.034 11.712 2.9223 -0.5853 -1.3380 +61451TIP3 OH295959 0.078 1.852 12.694 0.1757 -0.1449 -0.3472 +61451TIP3 H195960 0.110 1.826 12.608 1.4182 -1.7039 0.5276 +61451TIP3 H295961 0.126 1.932 12.715 -1.3847 1.2397 -1.7646 +61452TIP3 OH295962 8.416 4.869 21.809 -0.0946 -0.0197 -0.4949 +61452TIP3 H195963 8.332 4.902 21.778 -0.7081 -0.7867 0.3293 +61452TIP3 H295964 8.412 4.775 21.797 0.1819 -0.1888 0.6358 +61453TIP3 OH295965 3.274 0.549 10.588 -0.6284 -0.1050 0.4213 +61453TIP3 H195966 3.255 0.518 10.500 2.4180 -0.1226 -0.3223 +61453TIP3 H295967 3.232 0.485 10.646 -0.5683 -1.4999 -1.0366 +61454TIP3 OH295968 2.742 8.014 11.088 0.6196 0.0013 0.2899 +61454TIP3 H195969 2.699 7.968 11.160 0.6142 1.0999 1.0072 +61454TIP3 H295970 2.804 8.074 11.131 -0.0491 1.3508 -0.5664 +61455TIP3 OH295971 7.245 0.941 16.547 -0.1852 0.6321 -0.1314 +61455TIP3 H195972 7.171 0.909 16.496 0.8935 -2.7595 0.1486 +61455TIP3 H295973 7.218 0.933 16.638 0.2959 -0.1021 -0.0423 +61456TIP3 OH295974 1.046 10.820 9.730 1.3845 0.4138 0.4098 +61456TIP3 H195975 1.023 10.898 9.680 1.8956 0.9856 1.0451 +61456TIP3 H295976 1.122 10.847 9.782 1.7743 -0.6068 0.3923 +61457TIP3 OH295977 0.924 3.716 0.291 0.2384 -0.5359 0.5907 +61457TIP3 H195978 0.914 3.758 0.377 0.2849 -0.6547 0.6557 +61457TIP3 H295979 0.859 3.646 0.292 0.5619 -0.8403 0.7202 +61458TIP3 OH295980 9.131 3.855 12.612 -0.2197 0.3236 -0.0005 +61458TIP3 H195981 9.066 3.909 12.566 -1.0987 -1.0341 -0.3960 +61458TIP3 H295982 9.152 3.906 12.690 1.4047 2.7615 -1.8750 +61459TIP3 OH295983 5.922 2.364 11.839 0.8100 -0.6408 0.1703 +61459TIP3 H195984 5.984 2.397 11.774 -0.0859 -1.5087 -1.1529 +61459TIP3 H295985 5.969 2.295 11.884 0.8441 -1.2515 -0.7844 +61460TIP3 OH295986 4.109 7.793 21.657 -0.2394 -0.1018 0.0877 +61460TIP3 H195987 4.067 7.730 21.598 -1.2843 0.6185 0.0432 +61460TIP3 H295988 4.038 7.850 21.686 0.4166 0.0920 1.3770 +61461TIP3 OH295989 1.935 8.260 21.358 0.1045 0.9716 -0.4206 +61461TIP3 H195990 1.921 8.171 21.390 -0.9720 1.4709 0.5522 +61461TIP3 H295991 1.905 8.257 21.267 -0.4944 0.4788 -0.2153 +61462TIP3 OH295992 4.922 6.118 15.883 0.2742 -0.4346 -0.4273 +61462TIP3 H195993 4.921 6.214 15.882 -0.7104 -0.4373 -1.7447 +61462TIP3 H295994 5.015 6.096 15.886 0.5186 0.5558 -0.0408 +61463TIP3 OH295995 10.485 3.396 15.381 -0.2308 0.1096 0.2426 +61463TIP3 H195996 10.580 3.390 15.367 -0.0291 0.6575 1.3527 +61463TIP3 H295997 10.453 3.308 15.361 0.4881 -0.0497 -0.2622 +61464TIP3 OH295998 5.480 0.891 11.303 0.3486 -0.2198 0.1501 +61464TIP3 H195999 5.559 0.941 11.283 -0.4516 0.9535 -0.1540 +61464TIP3 H296000 5.414 0.957 11.326 -0.7140 -1.1309 -0.1826 +61465TIP3 OH296001 5.084 9.265 11.454 0.5627 -0.0401 0.1108 +61465TIP3 H196002 5.084 9.186 11.508 1.5514 -0.7566 -0.8947 +61465TIP3 H296003 5.176 9.289 11.446 0.2422 1.5683 0.8705 +61466TIP3 OH296004 6.145 0.053 7.739 0.0855 0.3830 0.3976 +61466TIP3 H196005 6.099 -0.030 7.723 0.5534 0.4707 -1.7460 +61466TIP3 H296006 6.234 0.038 7.707 0.6841 1.1715 1.6384 +61467TIP3 OH296007 4.371 3.322 1.989 0.2312 0.0490 -0.3563 +61467TIP3 H196008 4.325 3.238 1.987 0.7632 -0.2749 0.3094 +61467TIP3 H296009 4.354 3.361 1.903 -0.0952 -0.7017 -0.6427 +61468TIP3 OH296010 11.447 10.770 11.379 -0.3870 0.0511 -0.2454 +61468TIP3 H196011 11.422 10.821 11.456 -1.3041 2.2780 -1.8840 +61468TIP3 H296012 11.542 10.780 11.374 -0.0560 -1.7207 1.5927 +61469TIP3 OH296013 0.192 9.118 1.189 0.0136 -0.0077 0.0668 +61469TIP3 H196014 0.100 9.138 1.203 0.4159 1.5897 0.6356 +61469TIP3 H296015 0.211 9.154 1.102 0.4286 1.0262 0.5611 +61470TIP3 OH296016 4.857 4.273 13.785 0.4560 0.1603 0.8834 +61470TIP3 H196017 4.776 4.294 13.738 0.9464 -1.6021 -0.9162 +61470TIP3 H296018 4.899 4.357 13.800 -1.0413 0.9926 0.6138 +61471TIP3 OH296019 1.640 9.592 0.984 -0.2226 0.5233 0.1369 +61471TIP3 H196020 1.623 9.555 0.898 0.5820 2.2215 -0.8101 +61471TIP3 H296021 1.727 9.560 1.008 -0.2310 0.4611 0.0824 +61472TIP3 OH296022 9.028 10.932 8.939 0.3221 -0.2922 0.4766 +61472TIP3 H196023 9.104 10.914 8.884 -0.4712 -0.8485 -0.4586 +61472TIP3 H296024 9.060 10.920 9.028 0.9860 -1.9776 0.0501 +61473TIP3 OH296025 8.446 8.414 10.134 0.1295 -0.5743 0.6874 +61473TIP3 H196026 8.402 8.460 10.206 1.0201 2.4723 -0.5480 +61473TIP3 H296027 8.526 8.379 10.174 0.3402 0.5911 1.3622 +61474TIP3 OH296028 0.462 0.302 10.747 -0.0419 0.1394 0.7961 +61474TIP3 H196029 0.425 0.275 10.663 0.4901 -2.2197 1.2600 +61474TIP3 H296030 0.398 0.273 10.812 -0.5792 2.1822 1.2611 +61475TIP3 OH296031 11.701 9.434 20.528 -0.0450 0.1155 -0.5837 +61475TIP3 H196032 11.745 9.478 20.601 -0.0329 0.5528 -0.8503 +61475TIP3 H296033 11.646 9.502 20.490 0.7492 0.1886 -1.6394 +61476TIP3 OH296034 9.671 9.662 14.092 -0.1853 0.3930 -0.0576 +61476TIP3 H196035 9.740 9.716 14.054 -0.4461 0.4235 -0.4927 +61476TIP3 H296036 9.591 9.691 14.048 -0.1852 -1.1171 -1.0981 +61477TIP3 OH296037 7.839 3.283 22.283 0.0440 -0.0772 -0.4750 +61477TIP3 H196038 7.873 3.235 22.358 -0.0347 -0.2133 -0.5251 +61477TIP3 H296039 7.907 3.274 22.216 -0.6234 -1.4423 -1.0175 +61478TIP3 OH296040 1.165 10.792 12.451 -0.7452 -0.3409 0.2198 +61478TIP3 H196041 1.091 10.776 12.510 -0.7322 -0.5697 0.1717 +61478TIP3 H296042 1.126 10.797 12.364 -0.4834 -2.3250 -0.0430 +61479TIP3 OH296043 6.671 3.798 19.245 -0.4833 -0.1210 0.1610 +61479TIP3 H196044 6.597 3.744 19.276 -0.0486 -0.4347 0.6594 +61479TIP3 H296045 6.748 3.744 19.260 0.1130 1.1309 1.8701 +61480TIP3 OH296046 8.820 11.130 9.302 0.3678 0.1980 0.2630 +61480TIP3 H196047 8.741 11.076 9.307 0.2001 0.5117 1.1618 +61480TIP3 H296048 8.873 11.104 9.377 2.1521 -1.5349 -1.4734 +61481TIP3 OH296049 1.407 9.993 9.234 0.3844 0.6757 0.4989 +61481TIP3 H196050 1.438 10.077 9.268 1.1016 -0.3590 2.5347 +61481TIP3 H296051 1.319 10.012 9.201 0.8981 2.4164 -0.0078 +61482TIP3 OH296052 3.627 7.287 11.378 0.5103 -0.0600 -0.2323 +61482TIP3 H196053 3.659 7.196 11.379 1.6142 0.2171 2.8516 +61482TIP3 H296054 3.551 7.286 11.437 0.1146 0.8991 -0.7074 +61483TIP3 OH296055 1.767 11.496 8.718 -0.3539 0.3379 0.4608 +61483TIP3 H196056 1.784 11.404 8.697 1.5086 0.9555 -1.0889 +61483TIP3 H296057 1.799 11.507 8.807 2.7408 0.1700 -0.4927 +61484TIP3 OH296058 8.504 3.003 13.955 0.2079 0.1293 -0.9088 +61484TIP3 H196059 8.469 2.938 13.894 -0.1370 -1.0156 0.4461 +61484TIP3 H296060 8.593 3.020 13.925 0.5329 -1.4774 -0.9281 +61485TIP3 OH296061 1.696 3.320 15.122 0.2229 -0.4995 -0.1086 +61485TIP3 H196062 1.605 3.310 15.094 0.3499 -0.1756 -0.6335 +61485TIP3 H296063 1.713 3.241 15.173 -1.0078 0.3978 1.8165 +61486TIP3 OH296064 4.663 2.326 12.487 -0.6641 -0.9859 0.0967 +61486TIP3 H196065 4.676 2.232 12.472 -0.6521 -0.9222 -0.3048 +61486TIP3 H296066 4.581 2.332 12.536 0.2754 -1.3327 1.7765 +61487TIP3 OH296067 5.016 0.401 7.509 -0.0668 -0.0932 0.3548 +61487TIP3 H196068 5.012 0.447 7.593 0.4830 -0.3692 0.5358 +61487TIP3 H296069 4.943 0.338 7.514 -2.1452 2.0678 -0.7230 +61488TIP3 OH296070 10.420 11.287 15.308 -0.1310 0.0676 -0.3902 +61488TIP3 H196071 10.459 11.217 15.255 2.5635 -0.1899 1.7111 +61488TIP3 H296072 10.355 11.243 15.363 -1.7961 0.0869 -2.2187 +61489TIP3 OH296073 0.058 10.451 12.302 -0.2055 0.3234 0.2692 +61489TIP3 H196074 -0.012 10.394 12.334 1.2948 -2.0188 -0.3087 +61489TIP3 H296075 0.137 10.417 12.345 0.8254 1.7154 -0.4559 +61490TIP3 OH296076 2.494 0.129 14.970 0.7062 0.2961 -0.5276 +61490TIP3 H196077 2.456 0.064 15.029 -0.4508 0.0966 -1.4377 +61490TIP3 H296078 2.545 0.187 15.027 -0.7873 0.4260 0.7624 +61491TIP3 OH296079 5.729 5.993 11.805 0.2796 0.0081 0.2081 +61491TIP3 H196080 5.742 6.087 11.815 -1.9253 0.3791 0.0646 +61491TIP3 H296081 5.643 5.985 11.765 1.8763 -1.9799 -3.2836 +61492TIP3 OH296082 9.112 2.573 14.017 0.7469 0.8677 -0.3055 +61492TIP3 H196083 9.037 2.628 13.997 1.4494 1.2291 -2.2447 +61492TIP3 H296084 9.175 2.632 14.059 0.9148 1.2213 -1.0232 +61493TIP3 OH296085 7.670 6.171 22.081 -0.0276 0.1043 1.0199 +61493TIP3 H196086 7.746 6.116 22.100 0.7581 0.7958 0.0024 +61493TIP3 H296087 7.695 6.259 22.111 1.1855 1.2043 -2.6029 +61494TIP3 OH296088 7.583 0.174 3.077 1.2187 0.3766 0.2920 +61494TIP3 H196089 7.536 0.175 2.993 0.5364 -1.4148 0.6103 +61494TIP3 H296090 7.560 0.257 3.119 -0.2455 0.3080 -0.3360 +61495TIP3 OH296091 10.872 8.904 8.966 0.2201 -0.1420 -0.8958 +61495TIP3 H196092 10.887 8.832 9.027 -3.0347 -0.3758 -0.1619 +61495TIP3 H296093 10.870 8.983 9.021 -1.5234 -0.2053 -0.8198 +61496TIP3 OH296094 5.602 5.655 12.066 0.2066 0.1866 -0.3800 +61496TIP3 H196095 5.520 5.680 12.024 0.5210 1.3979 -0.2938 +61496TIP3 H296096 5.596 5.690 12.154 0.1663 -1.0918 0.1485 +61497TIP3 OH296097 9.861 7.220 15.329 -0.2512 -0.1493 0.4647 +61497TIP3 H196098 9.815 7.172 15.399 1.0972 0.3872 1.7670 +61497TIP3 H296099 9.838 7.311 15.344 -1.7297 -0.1911 -1.2008 +61498TIP3 OH296100 2.826 10.313 9.419 0.3953 -0.7416 0.8163 +61498TIP3 H196101 2.791 10.402 9.419 2.6030 0.3752 -3.0377 +61498TIP3 H296102 2.757 10.261 9.377 0.4372 -0.0977 -0.0748 +61499TIP3 OH296103 5.648 7.601 9.888 0.2169 0.0364 0.1243 +61499TIP3 H196104 5.554 7.589 9.903 0.3473 0.3795 1.2963 +61499TIP3 H296105 5.653 7.673 9.825 -0.3005 1.7108 1.8716 +61500TIP3 OH296106 7.883 1.396 11.970 -0.1154 0.1824 0.3532 +61500TIP3 H196107 7.882 1.369 12.062 -1.4079 0.7339 0.5217 +61500TIP3 H296108 7.976 1.395 11.946 0.3186 0.7156 1.8817 +61501TIP3 OH296109 5.727 0.230 10.454 0.0392 0.0157 0.5472 +61501TIP3 H196110 5.676 0.165 10.504 0.1783 -2.0534 -1.7754 +61501TIP3 H296111 5.805 0.182 10.428 0.6111 1.4613 -0.4535 +61502TIP3 OH296112 10.517 4.480 14.027 0.9523 0.0920 -0.6255 +61502TIP3 H196113 10.473 4.487 13.942 0.2909 1.1484 -0.2251 +61502TIP3 H296114 10.492 4.394 14.059 -0.2730 0.3758 -0.7340 +61503TIP3 OH296115 11.455 8.195 8.160 -0.1022 -0.9206 0.0610 +61503TIP3 H196116 11.373 8.199 8.211 0.6348 0.1255 1.2182 +61503TIP3 H296117 11.426 8.197 8.069 -1.4237 -1.9327 0.4164 +61504TIP3 OH296118 7.924 9.808 1.582 -0.1747 -0.4172 0.7744 +61504TIP3 H196119 7.837 9.771 1.569 0.1745 -1.0385 0.1030 +61504TIP3 H296120 7.977 9.770 1.511 0.5577 0.2131 0.9721 +61505TIP3 OH296121 2.112 1.605 1.650 -0.0498 0.3806 -0.4383 +61505TIP3 H196122 2.063 1.559 1.718 0.8019 -0.9443 -0.6930 +61505TIP3 H296123 2.202 1.608 1.684 0.0998 0.9749 -0.8793 +61506TIP3 OH296124 2.012 0.965 10.916 0.6124 0.0798 -0.5771 +61506TIP3 H196125 1.976 0.897 10.972 0.0680 0.9702 0.1915 +61506TIP3 H296126 1.957 0.962 10.837 -0.6848 0.8671 0.2426 +61507TIP3 OH296127 7.843 5.020 14.364 -0.1075 -0.5494 -0.6650 +61507TIP3 H196128 7.934 5.049 14.360 -0.4729 0.7407 -0.0498 +61507TIP3 H296129 7.835 4.977 14.450 -0.3648 0.3913 -0.2087 +61508TIP3 OH296130 6.411 0.348 9.222 0.2594 0.3266 -0.2983 +61508TIP3 H196131 6.493 0.337 9.173 0.7388 0.1719 0.5237 +61508TIP3 H296132 6.385 0.260 9.247 0.3985 0.4523 0.3210 +61509TIP3 OH296133 2.236 9.145 9.471 -0.1704 -0.0851 -0.3677 +61509TIP3 H196134 2.154 9.194 9.470 0.0418 0.3621 1.2517 +61509TIP3 H296135 2.211 9.056 9.494 -0.0898 0.3741 1.6295 +61510TIP3 OH296136 4.116 5.481 2.200 -0.3220 -0.2286 0.6693 +61510TIP3 H196137 4.106 5.568 2.236 -1.5685 -0.8343 1.8531 +61510TIP3 H296138 4.122 5.423 2.276 1.1708 -1.1287 -0.0755 +61511TIP3 OH296139 1.965 3.936 12.451 0.2206 0.2213 -0.4159 +61511TIP3 H196140 1.924 3.897 12.374 0.1590 0.7750 -0.6700 +61511TIP3 H296141 2.042 3.980 12.417 -0.1046 0.9371 -0.2533 +61512TIP3 OH296142 1.860 8.600 13.269 0.3042 0.0685 -0.0703 +61512TIP3 H196143 1.867 8.564 13.358 1.9288 1.8754 0.6080 +61512TIP3 H296144 1.794 8.670 13.277 -0.5281 -0.6265 -0.6372 +61513TIP3 OH296145 11.188 8.654 13.227 -0.3591 0.5636 0.4428 +61513TIP3 H196146 11.236 8.647 13.309 -1.6134 0.8686 1.2388 +61513TIP3 H296147 11.101 8.618 13.248 -0.1844 -0.9266 -1.2117 +61514TIP3 OH296148 11.628 1.112 8.583 0.3191 0.0629 -0.2615 +61514TIP3 H196149 11.582 1.029 8.571 1.0143 -0.2818 -0.5373 +61514TIP3 H296150 11.642 1.118 8.678 -0.9367 0.5247 -0.0827 +61515TIP3 OH296151 1.819 3.954 6.910 0.4078 -0.1250 -0.0815 +61515TIP3 H196152 1.791 3.977 6.998 -1.2985 -1.9893 -0.0588 +61515TIP3 H296153 1.909 3.921 6.922 0.3405 0.0071 0.8927 +61516TIP3 OH296154 6.518 9.397 13.888 0.1916 -0.0251 0.0693 +61516TIP3 H196155 6.457 9.337 13.846 -1.1756 0.5988 1.1065 +61516TIP3 H296156 6.529 9.468 13.825 0.5493 -0.5502 -0.4774 +61517TIP3 OH296157 5.714 7.881 10.661 0.3723 -0.2881 -0.4841 +61517TIP3 H196158 5.796 7.839 10.635 0.9565 0.5034 0.0035 +61517TIP3 H296159 5.645 7.828 10.621 1.1711 -0.0220 -2.2830 +61518TIP3 OH296160 1.536 5.556 10.243 -0.6594 0.2684 0.3475 +61518TIP3 H196161 1.540 5.644 10.206 0.9762 1.0701 2.2497 +61518TIP3 H296162 1.566 5.499 10.172 0.9531 1.5621 -0.0748 +61519TIP3 OH296163 10.006 6.369 8.001 -0.2409 -0.0928 -0.3234 +61519TIP3 H196164 9.946 6.431 8.044 -0.2820 -0.2767 -0.1129 +61519TIP3 H296165 10.074 6.425 7.963 -0.5918 0.1220 -0.6369 +61520TIP3 OH296166 5.661 6.755 21.173 0.2297 -0.9332 -0.2578 +61520TIP3 H196167 5.584 6.809 21.156 0.1329 -0.8207 0.5007 +61520TIP3 H296168 5.705 6.799 21.246 0.0689 -1.9615 0.4684 +61521TIP3 OH296169 2.320 4.031 8.009 -0.6464 0.1847 0.2680 +61521TIP3 H196170 2.323 3.952 8.063 2.3768 -0.8078 -1.0948 +61521TIP3 H296171 2.411 4.061 8.005 -1.2173 1.9278 -1.7944 +61522TIP3 OH296172 3.262 3.625 10.161 -0.2248 -0.1991 -0.1206 +61522TIP3 H196173 3.174 3.612 10.195 -0.0269 -0.3426 0.3425 +61522TIP3 H296174 3.258 3.595 10.070 -0.4980 -0.7691 0.0815 +61523TIP3 OH296175 7.901 6.596 11.089 0.2449 -0.0035 0.4504 +61523TIP3 H196176 7.982 6.622 11.045 -0.9869 -0.6929 -2.4717 +61523TIP3 H296177 7.902 6.500 11.086 -0.3532 -0.0350 1.0388 +61524TIP3 OH296178 2.192 2.944 14.167 -0.2748 0.0872 0.0690 +61524TIP3 H196179 2.275 2.951 14.215 0.4219 0.2105 -1.1043 +61524TIP3 H296180 2.146 2.872 14.210 -0.0049 0.6655 1.3799 +61525TIP3 OH296181 8.091 0.557 13.702 0.3784 0.3760 0.3190 +61525TIP3 H196182 8.089 0.483 13.763 -0.6054 -0.2128 -0.3965 +61525TIP3 H296183 8.006 0.553 13.658 0.3491 1.8882 0.2076 +61526TIP3 OH296184 8.091 7.261 9.792 -0.3850 0.4301 0.5236 +61526TIP3 H196185 8.083 7.282 9.699 0.0625 -1.8954 -0.1076 +61526TIP3 H296186 8.022 7.312 9.835 0.0065 2.2873 -0.9057 +61527TIP3 OH296187 7.888 8.514 13.649 0.4560 -0.1547 -0.3033 +61527TIP3 H196188 7.845 8.498 13.733 -0.1204 0.3244 -0.5005 +61527TIP3 H296189 7.981 8.525 13.671 0.0306 2.2639 0.5915 +61528TIP3 OH296190 6.897 3.483 10.490 -0.1516 -0.0840 0.0713 +61528TIP3 H196191 6.826 3.432 10.451 0.8888 0.7155 -3.1722 +61528TIP3 H296192 6.968 3.419 10.501 0.5261 0.1460 -2.2798 +61529TIP3 OH296193 2.000 2.377 11.759 0.0946 0.1666 -0.0475 +61529TIP3 H196194 2.012 2.299 11.812 0.1566 0.0845 -0.1815 +61529TIP3 H296195 1.978 2.446 11.822 0.6906 0.1892 0.1442 +61530TIP3 OH296196 0.495 1.798 10.675 -1.1789 0.3155 -0.6272 +61530TIP3 H196197 0.525 1.873 10.726 1.6841 -1.6995 0.8835 +61530TIP3 H296198 0.575 1.752 10.650 -2.8049 -2.5564 -1.0174 +61531TIP3 OH296199 8.268 2.274 9.563 -0.0912 0.8706 -0.7748 +61531TIP3 H196200 8.211 2.198 9.577 -0.3129 1.2503 0.4943 +61531TIP3 H296201 8.353 2.246 9.597 -0.1633 1.1737 -0.3419 +61532TIP3 OH296202 9.176 7.576 15.240 -0.1792 -0.2563 -0.0773 +61532TIP3 H196203 9.257 7.613 15.277 0.0222 -1.2212 0.4638 +61532TIP3 H296204 9.158 7.499 15.292 -1.2799 -0.2505 -0.4150 +61533TIP3 OH296205 7.748 5.612 8.648 -0.5400 0.1077 -0.1844 +61533TIP3 H196206 7.658 5.633 8.623 -1.2415 -3.4966 -1.2277 +61533TIP3 H296207 7.794 5.600 8.565 0.2355 -0.5458 0.3250 +61534TIP3 OH296208 9.393 10.713 10.225 0.7636 -0.4818 -0.7553 +61534TIP3 H196209 9.417 10.624 10.202 -0.7312 -0.9193 -0.7135 +61534TIP3 H296210 9.303 10.723 10.194 0.1061 0.2508 1.2189 +61535TIP3 OH296211 8.736 10.993 11.300 0.1199 0.0026 0.4172 +61535TIP3 H196212 8.662 10.983 11.240 -0.1511 -0.5151 0.8311 +61535TIP3 H296213 8.806 10.942 11.261 0.1762 0.2820 0.1544 +61536TIP3 OH296214 1.103 3.697 8.262 0.8476 -0.2542 -0.3545 +61536TIP3 H196215 1.117 3.691 8.167 1.2570 1.2057 -0.4041 +61536TIP3 H296216 1.139 3.782 8.286 -0.9373 0.1984 0.8213 +61537TIP3 OH296217 8.259 0.914 15.631 -0.2853 -0.9539 -0.2521 +61537TIP3 H196218 8.187 0.962 15.671 -0.2223 0.0571 -1.2760 +61537TIP3 H296219 8.301 0.867 15.703 -1.4809 -0.9247 0.4754 +61538TIP3 OH296220 8.654 3.745 14.972 0.6967 -0.2959 0.4029 +61538TIP3 H196221 8.614 3.803 14.907 0.2922 0.0091 0.9129 +61538TIP3 H296222 8.746 3.771 14.975 0.8309 -0.6481 -0.4022 +61539TIP3 OH296223 10.863 6.327 9.061 -0.2735 0.4451 -0.2667 +61539TIP3 H196224 10.908 6.306 8.979 0.0355 2.8077 -0.7594 +61539TIP3 H296225 10.918 6.287 9.129 -2.0024 -4.0936 -1.1633 +61540TIP3 OH296226 2.720 7.920 11.461 0.1214 -0.1404 -0.1004 +61540TIP3 H196227 2.777 7.986 11.421 0.6551 -0.7819 -0.4292 +61540TIP3 H296228 2.714 7.947 11.553 1.4137 -0.3550 0.0672 +61541TIP3 OH296229 3.710 8.742 19.943 0.2571 -0.6416 -0.0857 +61541TIP3 H196230 3.679 8.668 19.891 -0.2775 -2.4294 2.6074 +61541TIP3 H296231 3.802 8.752 19.919 -0.4828 0.1649 -3.0059 +61542TIP3 OH296232 9.357 10.054 11.699 0.4163 0.1772 -0.0957 +61542TIP3 H196233 9.425 9.987 11.700 0.2654 0.0254 0.2907 +61542TIP3 H296234 9.404 10.136 11.714 0.4853 0.0396 0.4808 +61543TIP3 OH296235 0.318 8.211 10.646 -0.2589 -0.2615 0.1736 +61543TIP3 H196236 0.405 8.218 10.686 -0.8340 1.0168 1.2792 +61543TIP3 H296237 0.324 8.134 10.589 1.6290 -0.1133 0.1160 +61544TIP3 OH296238 3.182 3.489 8.856 -0.1309 0.2972 -0.3161 +61544TIP3 H196239 3.134 3.420 8.809 2.1559 -1.0182 -0.8685 +61544TIP3 H296240 3.214 3.547 8.786 -0.5920 0.9645 0.0180 +61545TIP3 OH296241 6.442 1.283 9.670 0.5631 0.1379 -0.1682 +61545TIP3 H196242 6.375 1.292 9.602 -1.1643 -0.2545 1.3915 +61545TIP3 H296243 6.502 1.217 9.636 0.9361 1.4065 -2.1552 +61546TIP3 OH296244 6.072 8.145 2.750 -0.3242 -0.1703 0.2891 +61546TIP3 H196245 6.069 8.095 2.832 1.2283 0.7480 0.9721 +61546TIP3 H296246 6.115 8.087 2.688 -0.3475 -0.4116 0.4970 +61547TIP3 OH296247 8.206 9.902 11.731 0.4813 0.2198 0.1020 +61547TIP3 H196248 8.189 9.968 11.798 1.8882 -0.4689 1.1681 +61547TIP3 H296249 8.295 9.873 11.747 0.1564 -1.4125 -0.8086 +61548TIP3 OH296250 7.815 11.369 19.526 0.6183 0.3503 -0.0994 +61548TIP3 H196251 7.825 11.453 19.572 1.1401 0.2039 0.0691 +61548TIP3 H296252 7.905 11.341 19.509 0.4554 -0.4054 0.2691 +61549TIP3 OH296253 7.986 9.894 16.220 -0.1075 -0.0655 0.2955 +61549TIP3 H196254 7.939 9.974 16.198 -0.0737 -0.1830 -0.2170 +61549TIP3 H296255 7.925 9.824 16.199 -0.1044 -0.1811 0.6605 +61550TIP3 OH296256 6.185 8.159 13.232 0.1962 0.2636 -0.2197 +61550TIP3 H196257 6.263 8.203 13.198 0.4529 -0.1387 -0.1716 +61550TIP3 H296258 6.216 8.071 13.255 0.0802 0.5708 1.2191 +61551TIP3 OH296259 7.602 7.300 7.724 -0.6210 0.1596 0.5944 +61551TIP3 H196260 7.648 7.240 7.782 -2.0064 -1.1869 0.3507 +61551TIP3 H296261 7.561 7.244 7.659 -1.1324 1.4595 -0.2436 +61552TIP3 OH296262 1.890 11.488 22.738 -0.2108 -0.6513 0.2026 +61552TIP3 H196263 1.858 11.466 22.650 2.1914 -0.9301 -0.6890 +61552TIP3 H296264 1.936 11.409 22.767 0.4297 0.0083 1.0155 +61553TIP3 OH296265 5.268 4.249 7.850 0.1459 -0.0118 0.6066 +61553TIP3 H196266 5.285 4.333 7.807 -0.5214 0.3669 1.0725 +61553TIP3 H296267 5.319 4.186 7.799 -1.3893 0.2577 -1.3689 +61554TIP3 OH296268 5.124 5.958 10.344 0.0060 0.1155 0.3029 +61554TIP3 H196269 5.101 5.971 10.436 0.7820 0.8528 0.4071 +61554TIP3 H296270 5.177 5.878 10.343 2.1358 1.4230 0.9087 +61555TIP3 OH296271 0.668 5.550 12.674 -0.4459 -0.0071 0.0372 +61555TIP3 H196272 0.667 5.455 12.660 -1.4125 -0.0588 0.3788 +61555TIP3 H296273 0.584 5.569 12.715 0.9301 0.5908 2.7486 +61556TIP3 OH296274 5.606 2.312 15.314 0.2157 0.7150 0.0793 +61556TIP3 H196275 5.562 2.311 15.229 1.8652 -2.1170 -0.8750 +61556TIP3 H296276 5.534 2.301 15.377 -0.7630 -2.5292 -1.3516 +61557TIP3 OH296277 5.760 0.527 13.989 0.5860 -0.1071 -0.4910 +61557TIP3 H196278 5.782 0.474 14.066 -0.5598 -0.8481 -0.6459 +61557TIP3 H296279 5.771 0.467 13.915 -0.1536 0.0391 -0.7255 +61558TIP3 OH296280 8.822 7.556 11.119 0.2740 0.3095 0.0666 +61558TIP3 H196281 8.769 7.510 11.054 -0.2471 0.1055 0.6268 +61558TIP3 H296282 8.866 7.626 11.069 -2.0962 1.8050 -0.0861 +61559TIP3 OH296283 8.887 9.246 15.975 -0.6043 0.1663 -0.5896 +61559TIP3 H196284 8.922 9.250 16.064 -0.7803 1.9240 -0.5686 +61559TIP3 H296285 8.874 9.153 15.959 2.7659 -0.5204 -0.0836 +61560TIP3 OH296286 10.512 10.173 14.108 0.0705 0.5571 0.4923 +61560TIP3 H196287 10.417 10.180 14.109 0.1233 1.6794 -0.7535 +61560TIP3 H296288 10.530 10.100 14.049 0.0283 1.8794 -1.2031 +61561TIP3 OH296289 6.787 3.964 15.721 -0.0498 0.6127 0.0903 +61561TIP3 H196290 6.829 3.883 15.750 0.5504 0.7542 -0.3555 +61561TIP3 H296291 6.860 4.023 15.699 -0.4771 1.2959 0.4694 +61562TIP3 OH296292 1.139 8.566 12.182 0.1665 0.1487 -0.2254 +61562TIP3 H196293 1.147 8.585 12.276 0.4307 0.9421 -0.3944 +61562TIP3 H296294 1.194 8.490 12.168 1.3150 0.9071 0.0115 +61563TIP3 OH296295 7.736 6.159 15.831 -0.6081 -0.3030 0.4217 +61563TIP3 H196296 7.708 6.242 15.869 -1.6395 -0.4015 -0.0869 +61563TIP3 H296297 7.672 6.095 15.861 0.8439 -1.1928 1.8044 +61564TIP3 OH296298 4.684 11.614 12.315 -0.0858 0.0806 0.7572 +61564TIP3 H196299 4.727 11.533 12.288 1.5993 1.4759 -1.0720 +61564TIP3 H296300 4.591 11.599 12.298 0.2236 -1.3700 0.2146 +61565TIP3 OH296301 7.967 8.016 10.898 -0.1550 -0.0521 -0.1143 +61565TIP3 H196302 8.053 8.025 10.856 -0.8130 -0.4650 -1.6262 +61565TIP3 H296303 7.975 8.064 10.980 1.7840 -0.8011 0.1904 +61566TIP3 OH296304 5.142 5.126 15.580 -0.5067 0.4176 0.8585 +61566TIP3 H196305 5.068 5.179 15.550 -0.2671 0.7043 0.7661 +61566TIP3 H296306 5.102 5.054 15.629 -0.8241 0.8257 1.2069 +61567TIP3 OH296307 7.596 7.194 14.647 -0.3820 -0.0777 0.0597 +61567TIP3 H196308 7.667 7.135 14.673 0.2003 0.4073 -0.3976 +61567TIP3 H296309 7.582 7.249 14.724 -2.3406 -2.0800 1.2729 +61568TIP3 OH296310 7.422 6.963 12.097 -0.2829 -0.0428 -0.1520 +61568TIP3 H196311 7.486 7.012 12.045 -1.5170 -0.2153 -1.9313 +61568TIP3 H296312 7.352 7.025 12.115 -0.8035 -0.5240 -0.4729 +61569TIP3 OH296313 8.481 6.012 15.468 0.2572 0.1823 0.9375 +61569TIP3 H196314 8.454 6.104 15.460 -0.4879 -0.0666 0.5079 +61569TIP3 H296315 8.425 5.977 15.538 0.3795 -0.0067 0.9412 +61570TIP3 OH296316 2.346 10.816 12.536 0.3006 0.3143 0.0708 +61570TIP3 H196317 2.429 10.814 12.488 -0.9547 -1.8226 -2.2621 +61570TIP3 H296318 2.283 10.851 12.474 -1.0671 -0.8318 0.7512 +61571TIP3 OH296319 9.992 6.453 10.037 0.7233 0.1997 0.3466 +61571TIP3 H196320 9.997 6.379 9.975 1.1635 1.0400 -0.6503 +61571TIP3 H296321 9.964 6.413 10.119 0.8768 -1.0738 -0.1905 +61572TIP3 OH296322 2.715 2.327 9.478 0.0017 -0.3128 0.1584 +61572TIP3 H196323 2.771 2.265 9.525 0.2779 -1.5120 -1.6208 +61572TIP3 H296324 2.663 2.272 9.419 -1.3752 0.9839 0.1017 +61573TIP3 OH296325 0.080 0.419 10.628 0.2437 -0.0204 -0.1710 +61573TIP3 H196326 0.024 0.388 10.557 1.3957 -0.5868 -0.8619 +61573TIP3 H296327 0.138 0.345 10.647 1.1737 0.7565 0.0795 +61574TIP3 OH296328 0.829 9.385 8.580 -0.3415 -0.1622 -0.0227 +61574TIP3 H196329 0.913 9.429 8.594 -1.5448 2.2697 0.0611 +61574TIP3 H296330 0.772 9.420 8.648 -1.8466 -0.5189 -1.0593 +61575TIP3 OH296331 3.605 2.072 10.414 -1.0714 -0.2632 -0.3322 +61575TIP3 H196332 3.562 2.157 10.417 1.8542 1.3947 -1.2405 +61575TIP3 H296333 3.615 2.047 10.506 -0.4681 1.2626 0.0470 +61576TIP3 OH296334 3.422 7.989 7.521 0.9127 -0.3441 -0.0144 +61576TIP3 H196335 3.408 7.912 7.467 0.8599 -1.0500 0.9649 +61576TIP3 H296336 3.501 8.030 7.485 0.7584 -0.6734 -0.7410 +61577TIP3 OH296337 4.250 4.762 9.869 -0.2630 0.1890 0.0505 +61577TIP3 H196338 4.175 4.822 9.880 0.2031 0.9722 -0.8521 +61577TIP3 H296339 4.324 4.820 9.854 0.5253 -0.5874 0.8410 +61578TIP3 OH296340 7.842 10.781 10.435 -0.2282 -0.1257 0.0565 +61578TIP3 H196341 7.832 10.876 10.444 1.4140 0.2097 -1.1626 +61578TIP3 H296342 7.837 10.765 10.341 0.6016 -1.1052 0.1603 +61579TIP3 OH296343 2.835 9.887 14.071 0.3149 0.1046 -0.1933 +61579TIP3 H196344 2.771 9.879 14.001 -0.1161 -0.7221 0.2861 +61579TIP3 H296345 2.853 9.797 14.098 -0.7426 0.4633 1.8535 +61580TIP3 OH296346 7.915 11.629 16.727 -0.0811 -0.1461 -0.2696 +61580TIP3 H196347 8.008 11.615 16.708 -0.1892 -0.9551 -0.2152 +61580TIP3 H296348 7.915 11.705 16.785 0.5567 -0.1881 -0.2020 +61581TIP3 OH296349 7.457 7.473 9.553 -0.2317 0.2174 -0.3272 +61581TIP3 H196350 7.424 7.480 9.642 0.9280 -0.3826 0.1643 +61581TIP3 H296351 7.378 7.479 9.498 -1.0035 0.1366 0.7444 +61582TIP3 OH296352 5.798 11.467 11.042 -0.4649 -0.8507 0.5372 +61582TIP3 H196353 5.772 11.538 11.101 1.2379 1.8814 -1.7013 +61582TIP3 H296354 5.726 11.404 11.046 -2.8964 1.7737 1.4945 +61583TIP3 OH296355 10.597 8.034 8.280 -0.0653 0.3025 -0.7985 +61583TIP3 H196356 10.623 7.945 8.256 -0.9107 0.6489 -3.1811 +61583TIP3 H296357 10.530 8.021 8.348 2.1502 -0.7153 1.3635 +61584TIP3 OH296358 4.471 6.150 12.290 -0.4720 0.0258 0.0599 +61584TIP3 H196359 4.565 6.158 12.276 0.1060 -0.8299 2.7910 +61584TIP3 H296360 4.445 6.076 12.236 0.8481 -0.9676 0.7189 +61585TIP3 OH296361 1.603 5.114 19.644 0.3593 0.4409 -0.2257 +61585TIP3 H196362 1.628 5.031 19.604 0.1568 0.3436 -0.1553 +61585TIP3 H296363 1.555 5.089 19.723 -0.4680 0.6035 -0.6574 +61586TIP3 OH296364 5.919 2.542 16.210 0.1461 -0.6916 -0.2003 +61586TIP3 H196365 5.864 2.464 16.209 0.9626 -1.2703 -0.1946 +61586TIP3 H296366 5.947 2.551 16.301 0.7158 -0.8644 -0.3545 +61587TIP3 OH296367 1.887 4.712 15.211 -0.3831 -0.2090 -0.3557 +61587TIP3 H196368 1.890 4.620 15.188 0.6997 -0.0393 -0.9641 +61587TIP3 H296369 1.797 4.727 15.240 -0.8340 -1.2317 -1.1754 +61588TIP3 OH296370 9.133 6.274 7.198 -0.8328 -0.2227 -0.3993 +61588TIP3 H196371 9.227 6.265 7.187 -0.9838 -1.2662 -1.0301 +61588TIP3 H296372 9.113 6.363 7.170 0.0415 0.2239 0.3757 +61589TIP3 OH296373 -0.013 7.669 12.685 -0.6121 0.0867 0.4447 +61589TIP3 H196374 0.035 7.599 12.731 -0.8140 1.1204 2.3486 +61589TIP3 H296375 0.014 7.661 12.594 1.7334 -0.5578 1.1301 +61590TIP3 OH296376 8.379 10.157 10.917 -0.3044 0.4173 0.2181 +61590TIP3 H196377 8.434 10.103 10.861 0.2397 0.8720 0.3066 +61590TIP3 H296378 8.332 10.214 10.857 0.3261 0.9479 0.2262 +61591TIP3 OH296379 1.944 9.967 14.370 -0.4542 -0.3893 0.4838 +61591TIP3 H196380 2.001 10.042 14.354 -1.3046 0.5257 1.5736 +61591TIP3 H296381 1.858 10.005 14.389 -0.9319 -1.6409 0.9546 +61592TIP3 OH296382 9.834 9.333 11.393 0.1138 -0.0182 0.1300 +61592TIP3 H196383 9.808 9.248 11.429 -0.3497 -0.3528 -0.9523 +61592TIP3 H296384 9.791 9.397 11.450 1.2018 -0.4667 1.5097 +61593TIP3 OH296385 10.433 2.959 12.358 0.1541 0.5567 -0.1423 +61593TIP3 H196386 10.417 2.911 12.277 1.2823 0.8105 -0.5326 +61593TIP3 H296387 10.500 3.023 12.335 -0.6266 1.6966 0.6011 +61594TIP3 OH296388 2.456 2.687 0.128 0.0769 0.0473 -0.1590 +61594TIP3 H196389 2.381 2.702 0.185 0.1570 -2.1815 0.6305 +61594TIP3 H296390 2.420 2.638 0.053 0.6577 -0.8399 0.1164 +61595TIP3 OH296391 4.683 10.211 11.602 -0.9088 0.0153 0.1746 +61595TIP3 H196392 4.770 10.245 11.581 -1.2023 0.8608 0.3059 +61595TIP3 H296393 4.695 10.163 11.684 -0.6142 0.3125 0.3064 +61596TIP3 OH296394 5.133 6.102 11.512 -0.0142 -0.0578 -0.3365 +61596TIP3 H196395 5.090 6.158 11.447 -0.6558 -2.4561 -2.1138 +61596TIP3 H296396 5.067 6.037 11.535 1.1208 -0.8995 0.6556 +61597TIP3 OH296397 5.343 6.856 8.179 0.1229 0.0037 0.0868 +61597TIP3 H196398 5.324 6.929 8.237 1.0443 1.2838 -1.1485 +61597TIP3 H296399 5.258 6.827 8.146 -0.3587 -0.3848 1.6018 +61598TIP3 OH296400 5.830 3.499 1.394 0.4495 -0.2735 -0.4003 +61598TIP3 H196401 5.806 3.411 1.423 2.1399 -0.9241 -0.8456 +61598TIP3 H296402 5.917 3.513 1.432 0.7948 0.6327 -1.4868 +61599TIP3 OH296403 7.639 9.937 13.467 0.6264 -0.0107 -0.1185 +61599TIP3 H196404 7.550 9.942 13.501 0.4349 -1.0592 -0.4159 +61599TIP3 H296405 7.639 9.994 13.390 -0.3653 -1.4627 -1.2691 +61600TIP3 OH296406 6.347 0.886 2.584 0.3714 0.4765 0.0835 +61600TIP3 H196407 6.324 0.934 2.663 -1.8399 0.0222 -0.2036 +61600TIP3 H296408 6.338 0.794 2.609 -0.2361 0.3299 -0.6357 +61601TIP3 OH296409 1.528 3.597 9.239 -0.0291 0.0872 0.4315 +61601TIP3 H196410 1.574 3.513 9.239 0.3450 0.2643 1.7421 +61601TIP3 H296411 1.597 3.662 9.224 -0.1217 0.2338 0.6265 +61602TIP3 OH296412 7.789 5.518 8.362 -0.0105 0.4981 -0.2794 +61602TIP3 H196413 7.825 5.589 8.308 1.6443 -1.3170 -1.7111 +61602TIP3 H296414 7.856 5.450 8.360 -1.8970 -1.4882 0.3026 +61603TIP3 OH296415 10.722 6.082 11.377 0.2846 -0.4471 -0.2787 +61603TIP3 H196416 10.682 6.078 11.464 -0.7681 0.2504 -0.7127 +61603TIP3 H296417 10.815 6.101 11.394 0.3823 -1.6978 0.7244 +61604TIP3 OH296418 0.641 1.908 11.159 0.1502 0.8671 0.0146 +61604TIP3 H196419 0.572 1.875 11.101 0.8534 1.2381 -1.0615 +61604TIP3 H296420 0.721 1.903 11.107 1.0325 0.0244 1.3923 +61605TIP3 OH296421 9.782 7.360 15.846 -0.0850 -0.0158 -0.1217 +61605TIP3 H196422 9.814 7.448 15.828 0.1513 -0.1626 -0.4228 +61605TIP3 H296423 9.736 7.368 15.930 2.4498 -0.1996 1.4123 +61606TIP3 OH296424 9.701 10.015 11.196 0.5694 0.2979 0.0533 +61606TIP3 H196425 9.728 10.070 11.123 1.1787 0.2590 0.2444 +61606TIP3 H296426 9.736 9.928 11.176 -1.4880 -0.3830 -0.8952 +61607TIP3 OH296427 8.681 0.710 2.818 -0.1116 -0.0096 0.1398 +61607TIP3 H196428 8.696 0.688 2.726 0.5483 1.3430 -0.1103 +61607TIP3 H296429 8.592 0.745 2.821 0.1849 0.8028 -0.1778 +61608TIP3 OH296430 4.727 4.748 9.715 -0.1377 0.7976 -0.4550 +61608TIP3 H196431 4.705 4.788 9.631 -2.3527 0.3775 -0.1113 +61608TIP3 H296432 4.759 4.660 9.692 -0.3678 0.8263 -0.8890 +61609TIP3 OH296433 9.709 11.214 9.993 0.3027 0.0451 0.0649 +61609TIP3 H196434 9.642 11.198 9.927 0.2674 -1.2055 0.3917 +61609TIP3 H296435 9.662 11.212 10.076 0.6708 -0.3988 0.2638 +61610TIP3 OH296436 7.309 6.030 13.404 0.2377 -0.2328 0.0603 +61610TIP3 H196437 7.369 6.079 13.348 0.1570 -0.4443 -0.2200 +61610TIP3 H296438 7.261 5.973 13.343 -0.5531 0.2443 0.2188 +61611TIP3 OH296439 5.614 6.671 8.416 -0.2784 0.1305 -0.0030 +61611TIP3 H196440 5.555 6.678 8.491 1.2621 0.6187 1.2007 +61611TIP3 H296441 5.614 6.577 8.395 -0.3163 -0.0872 0.9382 +61612TIP3 OH296442 5.516 9.651 13.934 0.2372 0.3142 -0.0233 +61612TIP3 H196443 5.541 9.733 13.891 0.0436 0.6010 0.3967 +61612TIP3 H296444 5.423 9.640 13.911 0.0444 0.6347 0.5615 +61613TIP3 OH296445 3.519 5.342 11.637 -0.3431 -0.0038 -0.3195 +61613TIP3 H196446 3.508 5.383 11.551 -2.7073 -0.3960 -0.2766 +61613TIP3 H296447 3.514 5.414 11.699 -0.7455 0.0697 -0.4301 +61614TIP3 OH296448 8.880 8.089 20.370 0.2454 0.8787 0.0837 +61614TIP3 H196449 8.853 8.020 20.309 -0.1232 -0.0254 1.2478 +61614TIP3 H296450 8.820 8.162 20.351 -1.1264 -0.0721 0.6354 +61615TIP3 OH296451 0.528 8.661 22.669 -0.4261 0.0239 0.1233 +61615TIP3 H196452 0.443 8.687 22.703 -0.9773 -0.4224 -0.8865 +61615TIP3 H296453 0.588 8.730 22.699 -1.2068 0.5605 0.4791 +61616TIP3 OH296454 10.790 5.545 13.249 0.6866 0.6457 -0.3152 +61616TIP3 H196455 10.742 5.628 13.241 -0.8973 -0.1295 0.5672 +61616TIP3 H296456 10.871 5.559 13.201 -0.0759 2.3103 -1.1967 +61617TIP3 OH296457 2.067 11.197 14.197 0.3628 0.0228 -0.1259 +61617TIP3 H196458 1.991 11.223 14.249 0.6960 0.6493 0.0680 +61617TIP3 H296459 2.111 11.280 14.175 -0.1360 -0.1496 -1.9941 +61618TIP3 OH296460 2.023 7.989 9.122 -0.0922 -0.4581 -0.1378 +61618TIP3 H196461 1.947 7.941 9.155 0.6101 -1.0711 0.6290 +61618TIP3 H296462 2.057 8.037 9.197 -0.4269 0.7864 -0.7607 +61619TIP3 OH296463 10.680 7.211 10.060 0.1400 -0.0856 0.4043 +61619TIP3 H196464 10.668 7.274 9.990 -0.6175 -1.0092 -0.3261 +61619TIP3 H296465 10.707 7.263 10.136 -0.0243 1.0409 -0.2973 +61620TIP3 OH296466 8.421 7.493 10.642 0.4727 0.0100 0.3125 +61620TIP3 H196467 8.426 7.543 10.561 2.1219 0.7290 0.8254 +61620TIP3 H296468 8.485 7.423 10.631 -1.2111 -1.5493 -0.0534 +61621TIP3 OH296469 1.290 8.036 10.617 0.4041 0.2005 -0.5234 +61621TIP3 H196470 1.281 8.108 10.555 2.3968 -0.8130 -2.0688 +61621TIP3 H296471 1.356 8.065 10.679 0.2270 0.2273 -0.3456 +61622TIP3 OH296472 3.993 4.479 3.332 0.5368 -0.1457 0.0263 +61622TIP3 H196473 4.014 4.513 3.419 -0.6633 -1.2815 0.7867 +61622TIP3 H296474 3.949 4.552 3.288 -1.6424 -0.4927 1.4858 +61623TIP3 OH296475 7.291 7.480 10.507 0.1573 -0.0782 0.4554 +61623TIP3 H196476 7.275 7.527 10.425 -0.3915 -0.6062 0.2514 +61623TIP3 H296477 7.263 7.391 10.489 0.3895 -0.2884 1.1075 +61624TIP3 OH296478 11.528 1.492 21.681 0.8307 0.5429 0.7783 +61624TIP3 H196479 11.588 1.541 21.624 -0.3324 1.1665 0.0506 +61624TIP3 H296480 11.442 1.529 21.662 0.2753 0.0419 2.2039 +61625TIP3 OH296481 5.035 2.838 15.266 -0.2377 -0.2158 -0.3590 +61625TIP3 H196482 4.958 2.890 15.246 0.6743 1.0585 -0.6883 +61625TIP3 H296483 5.012 2.788 15.344 -0.8594 1.3178 0.4699 +61626TIP3 OH296484 5.209 0.042 10.081 -0.1897 0.2204 -0.6780 +61626TIP3 H196485 5.126 0.051 10.035 -0.8467 1.4403 0.6658 +61626TIP3 H296486 5.270 0.011 10.014 -1.3395 0.8893 -2.1025 +61627TIP3 OH296487 8.955 8.026 10.786 0.4465 0.0234 0.6355 +61627TIP3 H196488 8.870 8.007 10.827 0.4790 1.5703 1.4946 +61627TIP3 H296489 8.934 8.041 10.694 0.0463 -1.2598 0.4909 +61628TIP3 OH296490 9.417 9.173 14.861 0.3255 -0.1914 -0.2168 +61628TIP3 H196491 9.418 9.167 14.766 1.1528 0.7364 -0.2851 +61628TIP3 H296492 9.426 9.267 14.880 0.7264 -0.4074 0.7654 +61629TIP3 OH296493 1.824 7.061 14.434 0.1045 0.1629 -0.3845 +61629TIP3 H196494 1.825 7.002 14.510 0.2966 0.7650 0.0892 +61629TIP3 H296495 1.732 7.087 14.426 -0.1478 -0.8619 -1.1359 +61630TIP3 OH296496 6.998 1.687 0.807 -0.0194 0.1962 0.4095 +61630TIP3 H196497 6.999 1.781 0.826 -1.4859 0.4303 -0.5202 +61630TIP3 H296498 7.056 1.678 0.731 1.5903 0.0466 1.6142 +61631TIP3 OH296499 10.077 3.377 14.179 0.1699 0.0526 -0.1201 +61631TIP3 H196500 9.987 3.353 14.160 -0.0284 0.6874 -0.0127 +61631TIP3 H296501 10.130 3.319 14.124 -0.3183 0.0033 -0.5457 +61632TIP3 OH296502 5.114 3.896 13.777 -0.7101 0.4964 -0.2854 +61632TIP3 H196503 5.063 3.945 13.712 -0.9400 2.2225 1.1046 +61632TIP3 H296504 5.106 3.948 13.857 0.9482 -0.6725 0.6977 +61633TIP3 OH296505 3.700 3.382 13.330 -0.6780 0.2003 -0.3840 +61633TIP3 H196506 3.738 3.397 13.416 -0.2995 2.7884 -0.9373 +61633TIP3 H296507 3.774 3.352 13.276 -1.0800 -2.2801 0.2948 +61634TIP3 OH296508 0.124 8.319 14.993 -0.2863 -0.1648 0.4957 +61634TIP3 H196509 0.210 8.358 14.976 -0.1439 0.1377 1.8322 +61634TIP3 H296510 0.120 8.243 14.934 0.7318 0.0389 0.1448 +61635TIP3 OH296511 2.618 9.133 9.662 0.4921 -0.0130 -0.6533 +61635TIP3 H196512 2.613 9.037 9.657 -2.3253 0.0958 -2.1454 +61635TIP3 H296513 2.554 9.163 9.597 0.5964 2.8833 0.4535 +61636TIP3 OH296514 4.662 4.603 8.868 0.0232 0.5376 0.2663 +61636TIP3 H196515 4.688 4.587 8.959 0.8231 1.6298 0.2490 +61636TIP3 H296516 4.576 4.563 8.861 -0.0609 0.4419 1.5161 +61637TIP3 OH296517 7.265 4.844 15.191 -0.3985 0.3029 0.1161 +61637TIP3 H196518 7.225 4.868 15.274 0.6991 0.5993 0.5841 +61637TIP3 H296519 7.206 4.778 15.154 -0.5927 -0.2946 1.4217 +61638TIP3 OH296520 8.398 6.092 20.911 -0.2923 -0.2449 0.5348 +61638TIP3 H196521 8.367 6.137 20.832 0.4057 -0.0449 0.3702 +61638TIP3 H296522 8.319 6.051 20.947 -0.7122 0.0923 0.0185 +61639TIP3 OH296523 5.178 6.197 9.923 0.8936 -0.2750 -0.0251 +61639TIP3 H196524 5.201 6.123 9.980 0.5855 0.2413 0.7876 +61639TIP3 H296525 5.189 6.274 9.978 -0.1312 0.1818 -0.4334 +61640TIP3 OH296526 10.886 2.161 9.228 0.3185 0.0413 0.2923 +61640TIP3 H196527 10.901 2.236 9.171 -0.1471 -0.7338 -0.8795 +61640TIP3 H296528 10.790 2.151 9.230 0.2145 0.9128 2.3710 +61641TIP3 OH296529 5.504 5.327 14.345 -0.3270 0.0666 -0.0886 +61641TIP3 H196530 5.575 5.323 14.281 0.8858 1.3026 1.1280 +61641TIP3 H296531 5.547 5.323 14.430 -1.5268 2.5080 0.7296 +61642TIP3 OH296532 11.601 3.368 20.530 0.3272 0.4112 0.1434 +61642TIP3 H196533 11.624 3.461 20.522 -1.3471 0.7728 -1.0047 +61642TIP3 H296534 11.554 3.348 20.449 -0.7277 -1.0226 1.0663 +61643TIP3 OH296535 5.803 0.124 16.425 -0.3024 -0.0209 -0.2470 +61643TIP3 H196536 5.894 0.153 16.416 -0.0392 -1.2588 -2.1402 +61643TIP3 H296537 5.810 0.035 16.459 -0.8610 0.1711 0.3900 +61644TIP3 OH296538 10.886 0.469 9.816 -0.0148 0.0137 -0.0021 +61644TIP3 H196539 10.923 0.500 9.899 0.0383 0.9089 -0.3443 +61644TIP3 H296540 10.907 0.376 9.813 0.4646 0.0910 0.7384 +61645TIP3 OH296541 11.003 5.651 9.442 -0.6246 0.7802 -0.1659 +61645TIP3 H196542 10.943 5.676 9.512 0.6023 1.3704 0.6966 +61645TIP3 H296543 11.069 5.720 9.440 -0.1020 0.2792 -1.2738 +61646TIP3 OH296544 7.530 5.316 3.417 0.0267 0.0156 -0.4108 +61646TIP3 H196545 7.535 5.326 3.322 0.1666 -0.5162 -0.4636 +61646TIP3 H296546 7.441 5.283 3.433 0.0955 -0.1579 -0.3835 +61647TIP3 OH296547 8.650 4.675 14.099 -0.1395 -0.1559 0.0569 +61647TIP3 H196548 8.651 4.587 14.059 0.8761 -0.2892 0.3522 +61647TIP3 H296549 8.670 4.659 14.191 -1.1879 0.2809 0.3772 +61648TIP3 OH296550 9.993 0.858 10.343 0.4571 0.0675 -0.2173 +61648TIP3 H196551 10.044 0.867 10.424 -0.1332 2.4227 -0.0190 +61648TIP3 H296552 10.058 0.860 10.274 0.7603 2.7889 0.0466 +61649TIP3 OH296553 6.065 6.572 9.599 0.2858 -0.2649 0.4572 +61649TIP3 H196554 6.040 6.629 9.527 -0.7499 -0.7279 0.4285 +61649TIP3 H296555 6.156 6.550 9.582 0.1526 -0.0985 -0.5348 +61650TIP3 OH296556 5.892 3.495 14.401 0.3888 -0.9177 -0.3000 +61650TIP3 H196557 5.849 3.459 14.323 0.0078 0.3294 -0.6865 +61650TIP3 H296558 5.951 3.425 14.430 -1.0528 -2.2580 -0.4159 +61651TIP3 OH296559 10.951 11.253 23.319 -0.3200 -0.0798 0.2341 +61651TIP3 H196560 10.884 11.186 23.307 0.4707 -1.3119 2.1232 +61651TIP3 H296561 10.921 11.327 23.267 -2.7064 -0.8855 0.3557 +61652TIP3 OH296562 6.853 0.231 10.232 0.3450 0.0598 0.8194 +61652TIP3 H196563 6.887 0.238 10.143 2.0374 1.8711 1.5243 +61652TIP3 H296564 6.791 0.303 10.240 -1.7788 -1.6190 0.3934 +61653TIP3 OH296565 4.894 7.758 11.944 0.1431 -0.0160 0.1831 +61653TIP3 H196566 4.957 7.701 11.899 -0.4814 -0.5789 0.0121 +61653TIP3 H296567 4.921 7.847 11.920 -1.4052 -0.2965 -3.0947 +61654TIP3 OH296568 0.590 2.579 8.073 0.0361 0.0860 0.2981 +61654TIP3 H196569 0.583 2.671 8.050 -0.2170 -0.7008 -3.3590 +61654TIP3 H296570 0.684 2.561 8.071 0.1570 0.4045 1.9264 +61655TIP3 OH296571 0.395 9.038 12.305 -0.3574 -0.1315 -0.2509 +61655TIP3 H196572 0.358 9.000 12.384 1.3447 -1.6521 -0.1228 +61655TIP3 H296573 0.399 8.965 12.243 -0.7455 0.8062 -1.4139 +61656TIP3 OH296574 2.868 5.277 2.150 0.3732 0.2187 0.3241 +61656TIP3 H196575 2.833 5.329 2.222 0.6841 0.7442 0.1000 +61656TIP3 H296576 2.793 5.265 2.091 -0.1920 -1.1899 1.2627 +61657TIP3 OH296577 2.590 4.156 13.549 -0.1191 -0.5172 -0.1935 +61657TIP3 H196578 2.677 4.196 13.549 -1.0517 1.6789 -1.7556 +61657TIP3 H296579 2.573 4.133 13.458 -1.0921 -1.1571 0.1253 +61658TIP3 OH296580 9.961 7.824 1.318 -0.2629 -0.3494 -0.2887 +61658TIP3 H196581 9.948 7.895 1.256 -1.3335 -0.6127 -0.3849 +61658TIP3 H296582 10.034 7.853 1.372 -0.4141 0.6413 -0.5912 +61659TIP3 OH296583 5.713 0.165 14.638 0.1752 -0.1435 0.5160 +61659TIP3 H196584 5.667 0.229 14.583 0.4650 -0.8068 -0.5259 +61659TIP3 H296585 5.674 0.175 14.725 -0.1378 1.0860 0.2476 +61660TIP3 OH296586 2.103 10.712 9.653 -0.2838 0.1971 -0.0491 +61660TIP3 H196587 2.184 10.741 9.695 0.4736 -0.7358 -0.8262 +61660TIP3 H296588 2.035 10.768 9.692 1.0347 2.9216 -1.3713 +61661TIP3 OH296589 9.154 1.285 10.322 -0.2158 -0.4439 -0.0221 +61661TIP3 H196590 9.226 1.311 10.380 1.0577 -0.6254 -1.4605 +61661TIP3 H296591 9.078 1.280 10.380 0.7178 0.6515 1.3832 +61662TIP3 OH296592 4.746 11.181 2.539 0.3556 0.2760 0.4632 +61662TIP3 H196593 4.741 11.197 2.633 -0.9791 -1.5185 0.7429 +61662TIP3 H296594 4.835 11.206 2.515 0.8219 0.4531 2.2557 +61663TIP3 OH296595 10.968 8.982 1.359 0.1714 -0.6038 0.1977 +61663TIP3 H196596 11.004 8.966 1.271 0.2380 -0.1220 0.1381 +61663TIP3 H296597 10.955 8.894 1.395 0.0343 -0.8095 -0.3386 +61664TIP3 OH296598 7.172 10.714 14.776 -0.1085 -0.1713 0.4878 +61664TIP3 H196599 7.195 10.783 14.714 0.0244 -0.7713 -0.1382 +61664TIP3 H296600 7.086 10.683 14.747 0.2323 -0.8823 0.2078 +61665TIP3 OH296601 5.375 0.692 16.316 -0.1767 -0.4485 -0.5829 +61665TIP3 H196602 5.396 0.786 16.314 2.1839 -0.8938 -0.3548 +61665TIP3 H296603 5.332 0.678 16.400 1.0653 0.1786 0.1947 +61666TIP3 OH296604 1.692 10.647 3.490 -0.5312 -0.2310 -0.1268 +61666TIP3 H196605 1.658 10.724 3.444 -0.3736 0.3740 0.7220 +61666TIP3 H296606 1.685 10.670 3.583 0.9508 -0.6067 0.1161 +61667TIP3 OH296607 2.534 9.641 14.363 0.3010 -0.4315 0.1447 +61667TIP3 H196608 2.564 9.573 14.423 -0.4068 0.3676 1.4477 +61667TIP3 H296609 2.471 9.596 14.306 -0.3334 -0.8426 1.1355 +61668TIP3 OH296610 9.391 4.384 11.334 0.4945 0.2085 -0.1734 +61668TIP3 H196611 9.391 4.429 11.250 -0.9425 -1.5897 -1.2002 +61668TIP3 H296612 9.336 4.438 11.391 -0.9624 -0.0593 -1.2927 +61669TIP3 OH296613 7.248 10.079 11.780 -0.4424 0.4490 -0.0024 +61669TIP3 H196614 7.254 10.163 11.735 -0.2754 0.2567 -0.3402 +61669TIP3 H296615 7.259 10.013 11.711 -0.5870 0.1491 0.2556 +61670TIP3 OH296616 0.904 10.245 13.503 0.0760 -0.6275 -0.6317 +61670TIP3 H196617 0.968 10.280 13.441 0.6354 -1.0642 -0.3011 +61670TIP3 H296618 0.935 10.274 13.588 0.0709 -1.1991 -0.4314 +61671TIP3 OH296619 9.178 1.143 1.789 0.0063 0.1213 -0.0121 +61671TIP3 H196620 9.246 1.083 1.759 1.2569 1.6644 -0.4326 +61671TIP3 H296621 9.096 1.103 1.762 0.8972 -0.4636 -1.9927 +61672TIP3 OH296622 9.258 8.965 10.347 0.1889 -0.8446 -0.3345 +61672TIP3 H196623 9.228 9.043 10.300 -0.4126 -1.2742 -0.6833 +61672TIP3 H296624 9.330 8.931 10.294 -0.5848 -1.4109 -1.0484 +61673TIP3 OH296625 11.139 10.980 10.793 -0.0693 -0.2736 -0.4886 +61673TIP3 H196626 11.227 11.016 10.799 -0.6269 1.0047 0.6612 +61673TIP3 H296627 11.089 11.046 10.743 -0.6032 -0.4769 -0.2371 +61674TIP3 OH296628 6.383 4.212 20.234 0.3920 0.5213 0.1398 +61674TIP3 H196629 6.422 4.274 20.173 1.4424 -1.6515 -1.5220 +61674TIP3 H296630 6.292 4.204 20.205 0.2936 1.1449 0.2672 +61675TIP3 OH296631 4.971 0.179 23.140 -0.3505 0.6173 0.5074 +61675TIP3 H196632 4.894 0.185 23.084 -1.2917 0.5037 1.7679 +61675TIP3 H296633 4.958 0.246 23.207 1.2259 1.4196 0.0690 +61676TIP3 OH296634 10.837 10.161 14.083 0.3831 -0.7282 0.1922 +61676TIP3 H196635 10.789 10.244 14.079 -0.9095 -1.4864 -1.6567 +61676TIP3 H296636 10.924 10.185 14.114 -0.1008 1.2508 0.1549 +61677TIP3 OH296637 9.385 1.506 13.381 0.0351 -0.2320 -0.1405 +61677TIP3 H196638 9.352 1.519 13.470 -3.0853 -0.4734 -1.1331 +61677TIP3 H296639 9.409 1.413 13.378 -1.6779 -0.7204 -0.0142 +61678TIP3 OH296640 10.538 9.488 10.276 0.3294 -0.3798 0.9377 +61678TIP3 H196641 10.511 9.575 10.305 1.9414 0.6190 -0.3094 +61678TIP3 H296642 10.478 9.466 10.205 0.3800 0.0830 0.7457 +61679TIP3 OH296643 9.179 5.004 8.267 -0.0665 0.1163 0.5318 +61679TIP3 H196644 9.093 5.013 8.308 -1.9193 -0.4222 -2.8460 +61679TIP3 H296645 9.161 5.007 8.173 3.8494 1.7373 -0.3806 +61680TIP3 OH296646 5.170 4.977 11.426 0.7433 -0.3756 -0.1653 +61680TIP3 H196647 5.175 4.909 11.493 -0.5767 -0.0606 0.2755 +61680TIP3 H296648 5.250 4.965 11.375 -0.6193 -4.0086 -1.7967 +61681TIP3 OH296649 1.968 5.603 0.649 0.2836 -0.7361 -0.0035 +61681TIP3 H196650 1.987 5.561 0.733 -0.3593 -3.5851 -1.1616 +61681TIP3 H296651 2.008 5.546 0.583 2.0427 2.1724 -1.6768 +61682TIP3 OH296652 2.112 10.205 9.555 0.2121 0.6617 0.3765 +61682TIP3 H196653 2.140 10.252 9.476 -0.9870 -1.0270 -1.1307 +61682TIP3 H296654 2.129 10.113 9.535 -0.7204 0.1408 1.8451 +61683TIP3 OH296655 1.481 1.751 2.110 0.4176 0.1030 -0.4116 +61683TIP3 H196656 1.404 1.703 2.143 -0.1538 1.3233 0.0983 +61683TIP3 H296657 1.462 1.766 2.017 0.9935 -1.3665 -0.7939 +61684TIP3 OH296658 0.075 7.161 9.652 0.4606 -0.2994 0.1264 +61684TIP3 H196659 0.160 7.118 9.660 -0.1567 -1.7177 -0.5672 +61684TIP3 H296660 0.093 7.254 9.666 2.2164 -0.5046 -0.6039 +61685TIP3 OH296661 6.885 9.153 2.946 0.2120 0.2712 -0.2221 +61685TIP3 H196662 6.902 9.090 3.016 -0.9779 0.5694 0.3667 +61685TIP3 H296663 6.957 9.141 2.884 1.0908 -0.2419 0.8783 +61686TIP3 OH296664 0.233 11.102 14.528 -0.1616 0.1673 -0.3203 +61686TIP3 H196665 0.190 11.108 14.443 -0.0756 -0.2901 -0.3996 +61686TIP3 H296666 0.182 11.037 14.576 1.9213 -2.3955 -1.3386 +61687TIP3 OH296667 10.413 6.674 9.070 -0.3748 -0.0107 0.4735 +61687TIP3 H196668 10.376 6.601 9.021 1.3472 -0.9416 0.4684 +61687TIP3 H296669 10.382 6.662 9.160 -0.8676 -0.1999 0.2789 +61688TIP3 OH296670 3.464 2.639 8.611 0.3757 -0.1024 0.1544 +61688TIP3 H196671 3.540 2.641 8.554 0.1413 0.4468 -0.1415 +61688TIP3 H296672 3.420 2.723 8.597 -1.3674 -1.1661 -1.1633 +61689TIP3 OH296673 6.807 2.324 22.669 0.1993 -0.3079 0.0287 +61689TIP3 H196674 6.750 2.346 22.743 0.1151 -1.2563 0.2675 +61689TIP3 H296675 6.769 2.371 22.595 0.4351 0.8631 0.6253 +61690TIP3 OH296676 6.132 10.554 14.327 0.4142 -0.1762 -0.3285 +61690TIP3 H196677 6.223 10.563 14.299 1.0459 -0.4418 1.5297 +61690TIP3 H296678 6.132 10.481 14.389 -1.1385 -0.4214 -0.5571 +61691TIP3 OH296679 4.374 7.210 23.411 -0.1481 0.0046 0.0357 +61691TIP3 H196680 4.387 7.218 23.317 -1.7180 -0.7589 -0.2819 +61691TIP3 H296681 4.336 7.122 23.422 2.5330 -1.0818 1.6751 +61692TIP3 OH296682 9.023 3.905 8.465 -0.1259 -0.0138 0.3923 +61692TIP3 H196683 9.032 3.822 8.418 2.7727 0.0944 0.6064 +61692TIP3 H296684 8.952 3.889 8.528 -1.2286 -1.5090 -1.1121 +61693TIP3 OH296685 3.404 2.735 22.881 0.3931 0.0114 -0.3787 +61693TIP3 H196686 3.500 2.739 22.880 0.3732 1.0396 0.0300 +61693TIP3 H296687 3.379 2.785 22.958 -0.4873 0.2239 -0.7866 +61694TIP3 OH296688 2.835 9.496 8.144 1.1479 0.1935 0.6360 +61694TIP3 H196689 2.833 9.438 8.068 0.2514 -1.6379 1.9906 +61694TIP3 H296690 2.905 9.462 8.199 -0.0808 -0.3217 1.9439 +61695TIP3 OH296691 7.195 3.058 15.084 -1.0291 -0.5102 -0.5532 +61695TIP3 H196692 7.260 3.093 15.022 -0.3097 1.4428 1.1691 +61695TIP3 H296693 7.242 2.992 15.134 -0.1510 1.1251 0.9095 +61696TIP3 OH296694 10.947 11.541 12.383 -0.2379 0.1417 0.0432 +61696TIP3 H196695 11.038 11.566 12.365 -0.3509 0.1850 -0.4736 +61696TIP3 H296696 10.952 11.449 12.409 -0.3130 -0.6564 -2.5116 +61697TIP3 OH296697 9.794 2.827 10.149 -0.2718 0.2848 -0.1862 +61697TIP3 H196698 9.764 2.917 10.161 1.4782 1.0046 -0.8284 +61697TIP3 H296699 9.792 2.789 10.236 -1.3228 0.8402 0.0497 +61698TIP3 OH296700 4.515 5.685 7.868 -0.2750 -0.1176 0.7925 +61698TIP3 H196701 4.564 5.695 7.950 1.4444 -1.6926 0.0437 +61698TIP3 H296702 4.523 5.770 7.826 2.2398 -0.3936 0.5538 +61699TIP3 OH296703 4.223 1.725 9.158 -0.3219 -0.2139 0.4748 +61699TIP3 H196704 4.253 1.752 9.072 -1.2540 -1.1861 -0.1831 +61699TIP3 H296705 4.271 1.780 9.219 1.7069 -0.7250 -0.5815 +61700TIP3 OH296706 8.174 10.993 8.471 0.1951 0.1559 0.2436 +61700TIP3 H196707 8.109 10.923 8.480 -0.8734 1.0616 -0.1220 +61700TIP3 H296708 8.222 10.970 8.392 1.3291 -1.2903 1.2966 +61701TIP3 OH296709 0.966 8.788 8.582 -0.3441 -0.0905 -0.1569 +61701TIP3 H196710 0.960 8.859 8.646 1.9671 -0.2248 0.3032 +61701TIP3 H296711 1.047 8.804 8.535 -0.7207 -1.4117 -1.3387 +61702TIP3 OH296712 8.820 5.452 13.684 -0.2172 0.1674 -0.0083 +61702TIP3 H196713 8.783 5.373 13.644 -0.7751 -0.3968 1.5715 +61702TIP3 H296714 8.891 5.477 13.625 -0.0220 -1.5232 -0.5415 +61703TIP3 OH296715 9.420 9.128 9.998 -0.2194 -0.1533 -0.2880 +61703TIP3 H196716 9.446 9.101 10.087 -1.1634 0.7636 0.2915 +61703TIP3 H296717 9.483 9.196 9.975 -2.7295 3.1287 1.7065 +61704TIP3 OH296718 4.083 7.757 15.205 0.0015 0.2616 0.6051 +61704TIP3 H196719 4.015 7.730 15.144 -0.4458 1.9869 0.2944 +61704TIP3 H296720 4.106 7.677 15.252 -0.6322 -0.8081 -0.8444 +61705TIP3 OH296721 5.823 0.366 11.007 -0.2806 0.3100 -0.7763 +61705TIP3 H196722 5.759 0.332 11.069 2.2457 -2.3045 0.5879 +61705TIP3 H296723 5.802 0.322 10.925 -1.1514 0.6961 -0.7739 +61706TIP3 OH296724 6.620 10.663 15.187 -0.1788 1.0256 -0.2579 +61706TIP3 H196725 6.666 10.610 15.252 -0.2467 -0.0721 -1.0828 +61706TIP3 H296726 6.682 10.671 15.115 -0.1442 2.1563 -0.1287 +61707TIP3 OH296727 11.576 0.488 0.336 0.0431 0.3812 0.4665 +61707TIP3 H196728 11.641 0.512 0.403 0.1330 0.9238 0.1882 +61707TIP3 H296729 11.595 0.396 0.317 0.7243 0.5271 0.4020 +61708TIP3 OH296730 9.160 9.472 4.078 0.7004 -0.2430 0.4180 +61708TIP3 H196731 9.115 9.452 4.160 -1.4735 0.9275 -0.3911 +61708TIP3 H296732 9.242 9.513 4.104 -0.7161 1.7582 2.0680 +61709TIP3 OH296733 5.759 9.265 13.696 -0.2479 -0.1397 -0.0004 +61709TIP3 H196734 5.716 9.350 13.694 -1.5847 -0.7996 -0.9593 +61709TIP3 H296735 5.687 9.202 13.700 0.6809 -1.2576 -0.3726 +61710TIP3 OH296736 9.352 3.509 13.730 -0.2756 -0.4056 0.0187 +61710TIP3 H196737 9.446 3.511 13.711 -0.3642 0.8836 -0.3724 +61710TIP3 H296738 9.312 3.484 13.647 -0.2684 -1.3228 0.2817 +61711TIP3 OH296739 6.384 9.962 14.085 0.6573 -0.0077 0.2374 +61711TIP3 H196740 6.340 10.022 14.025 0.6019 0.5512 0.8235 +61711TIP3 H296741 6.313 9.917 14.131 0.7023 0.0328 0.3461 +61712TIP3 OH296742 3.742 8.415 14.715 0.1784 0.5874 0.4758 +61712TIP3 H196743 3.838 8.414 14.711 0.1784 -1.4253 -0.2479 +61712TIP3 H296744 3.719 8.508 14.717 2.1355 1.1107 0.5498 +61713TIP3 OH296745 10.050 8.349 12.232 -0.0368 -0.0454 0.1160 +61713TIP3 H196746 9.997 8.275 12.262 1.2357 -1.8628 -1.7952 +61713TIP3 H296747 9.988 8.407 12.188 -0.8567 -0.7012 0.3715 +61714TIP3 OH296748 4.092 5.224 12.307 -0.3056 0.1770 -0.3735 +61714TIP3 H196749 4.059 5.204 12.395 -0.5379 0.2799 -0.4356 +61714TIP3 H296750 4.078 5.143 12.258 0.2457 -0.0274 -0.1947 +61715TIP3 OH296751 6.835 2.636 15.138 -0.2207 0.2182 0.3273 +61715TIP3 H196752 6.903 2.579 15.174 -0.2681 0.1497 0.3094 +61715TIP3 H296753 6.859 2.647 15.046 -0.3668 -0.0036 0.2621 +61716TIP3 OH296754 5.936 8.096 14.474 0.1633 -0.1478 0.5950 +61716TIP3 H196755 5.878 8.022 14.491 -2.4625 1.9198 1.2890 +61716TIP3 H296756 5.969 8.121 14.560 -0.2541 0.4473 0.5869 +61717TIP3 OH296757 3.386 0.993 15.168 -0.0905 -0.3039 0.4435 +61717TIP3 H196758 3.315 0.986 15.233 -2.1903 0.2725 -1.6527 +61717TIP3 H296759 3.388 0.907 15.126 -1.1044 0.3174 -0.9607 +61718TIP3 OH296760 9.397 7.599 2.514 0.4522 -0.1744 0.5926 +61718TIP3 H196761 9.406 7.558 2.600 0.4576 -1.4884 -0.0061 +61718TIP3 H296762 9.385 7.691 2.533 -1.0653 -0.6311 2.0730 +61719TIP3 OH296763 0.816 6.784 22.808 0.2154 -0.3964 -0.2504 +61719TIP3 H196764 0.844 6.841 22.880 0.0103 0.7190 -1.0403 +61719TIP3 H296765 0.885 6.791 22.743 -0.7487 0.5551 -1.2083 +61720TIP3 OH296766 -0.016 8.304 14.543 -0.6891 0.2408 0.0667 +61720TIP3 H196767 0.043 8.372 14.512 -0.8885 -0.4578 -1.9709 +61720TIP3 H296768 0.036 8.253 14.605 -0.2301 1.5918 0.8481 +61721TIP3 OH296769 3.449 5.584 15.732 -0.3199 0.1614 -0.2546 +61721TIP3 H196770 3.375 5.527 15.712 -0.7526 -0.2326 2.1123 +61721TIP3 H296771 3.428 5.667 15.690 -0.8672 -0.6664 -1.6961 +61722TIP3 OH296772 1.795 8.716 7.844 0.2577 -0.2927 0.0873 +61722TIP3 H196773 1.863 8.730 7.778 -0.0325 -1.9692 -0.6268 +61722TIP3 H296774 1.713 8.719 7.796 -0.0387 -0.2750 0.5899 +61723TIP3 OH296775 3.337 2.601 13.109 0.4707 0.4702 -0.3464 +61723TIP3 H196776 3.343 2.585 13.015 -0.6782 0.4366 -0.4199 +61723TIP3 H296777 3.339 2.696 13.118 0.5974 0.4728 -0.3905 +61724TIP3 OH296778 2.944 2.693 2.272 -0.2971 -0.0193 0.6778 +61724TIP3 H196779 2.975 2.605 2.251 1.2632 0.8285 -0.8016 +61724TIP3 H296780 3.019 2.736 2.312 -0.7235 0.9509 0.4672 +61725TIP3 OH296781 8.535 8.816 7.117 0.1426 -0.7148 -0.3297 +61725TIP3 H196782 8.613 8.806 7.172 -1.1532 -1.5572 1.4537 +61725TIP3 H296783 8.544 8.747 7.051 0.8512 -0.8851 -0.0629 +61726TIP3 OH296784 4.931 5.231 9.132 0.3549 -0.0843 -0.4970 +61726TIP3 H196785 4.878 5.252 9.209 2.1533 -0.5367 0.9308 +61726TIP3 H296786 4.980 5.312 9.114 0.7116 -0.2975 -0.5018 +61727TIP3 OH296787 0.517 5.026 9.077 0.1016 -0.3729 0.0466 +61727TIP3 H196788 0.555 5.105 9.039 0.4028 -1.1524 -1.3325 +61727TIP3 H296789 0.449 5.058 9.136 -1.4392 0.8799 -2.2905 +61728TIP3 OH296790 10.852 6.194 7.111 0.4930 0.1840 0.2051 +61728TIP3 H196791 10.787 6.228 7.172 1.1877 0.5697 0.7488 +61728TIP3 H296792 10.813 6.204 7.025 -0.7598 -0.9301 0.6135 +61729TIP3 OH296793 7.741 9.979 16.010 -0.7181 -0.1147 0.4862 +61729TIP3 H196794 7.749 9.888 16.038 1.6717 0.0361 0.4964 +61729TIP3 H296795 7.780 10.030 16.081 -1.0498 0.8300 0.0101 +61730TIP3 OH296796 4.758 8.448 15.390 0.2711 0.1245 -0.2211 +61730TIP3 H196797 4.710 8.379 15.344 -0.0947 -0.3217 0.8116 +61730TIP3 H296798 4.721 8.530 15.357 -0.8107 -0.2030 0.1403 +61731TIP3 OH296799 6.666 7.767 14.107 0.1444 -0.3163 -0.1544 +61731TIP3 H196800 6.740 7.803 14.057 0.8218 -0.9627 0.3438 +61731TIP3 H296801 6.704 7.748 14.193 0.0018 -2.7503 -0.5614 +61732TIP3 OH296802 6.995 9.891 16.040 -0.3002 -0.2169 -0.1415 +61732TIP3 H196803 7.009 9.797 16.035 -0.4417 -0.2931 0.6805 +61732TIP3 H296804 6.904 9.900 16.067 0.0378 0.1128 0.9662 +61733TIP3 OH296805 5.766 5.093 14.530 -0.1666 -0.3196 -0.3447 +61733TIP3 H196806 5.679 5.054 14.537 -0.3546 0.0619 -0.5262 +61733TIP3 H296807 5.751 5.187 14.539 0.4470 -0.3584 1.5928 +61734TIP3 OH296808 1.366 9.670 3.719 -0.2305 -0.1052 -0.6795 +61734TIP3 H196809 1.330 9.607 3.781 -1.1391 0.3619 -0.7123 +61734TIP3 H296810 1.410 9.616 3.653 -0.9915 -0.7087 -0.7102 +61735TIP3 OH296811 5.209 4.440 12.534 -0.5129 -0.3523 1.0501 +61735TIP3 H196812 5.207 4.353 12.495 -0.9585 0.2193 -0.2703 +61735TIP3 H296813 5.118 4.470 12.531 -0.2211 0.5225 0.5967 +61736TIP3 OH296814 0.224 1.581 13.431 0.3238 0.3422 0.2656 +61736TIP3 H196815 0.203 1.520 13.502 2.4693 -4.6497 -2.8994 +61736TIP3 H296816 0.304 1.625 13.461 1.6680 -2.2630 0.7704 +61737TIP3 OH296817 8.895 10.234 13.179 -0.0545 0.4070 -0.6284 +61737TIP3 H196818 8.851 10.206 13.260 0.6854 -0.6782 -0.5820 +61737TIP3 H296819 8.983 10.259 13.206 0.7850 -1.6014 -1.2778 +61738TIP3 OH296820 9.746 10.850 10.579 0.0020 -0.5472 -0.4082 +61738TIP3 H196821 9.730 10.924 10.637 1.6299 1.1593 -1.9998 +61738TIP3 H296822 9.664 10.839 10.530 -0.5582 -0.4314 0.4890 +61739TIP3 OH296823 1.667 0.367 14.559 -0.0536 0.0518 -0.0394 +61739TIP3 H196824 1.681 0.275 14.537 -3.6512 -0.7641 0.4108 +61739TIP3 H296825 1.712 0.379 14.643 0.0931 -1.4381 0.1163 +61740TIP3 OH296826 5.541 10.452 12.321 -0.1228 0.0631 0.0107 +61740TIP3 H196827 5.512 10.385 12.383 -0.4163 0.3230 0.1570 +61740TIP3 H296828 5.479 10.524 12.334 1.3302 1.1453 1.1974 +61741TIP3 OH296829 8.597 2.124 7.793 0.1075 0.0698 -0.7954 +61741TIP3 H196830 8.516 2.167 7.764 -1.3631 -1.4966 0.7793 +61741TIP3 H296831 8.574 2.031 7.799 2.0675 -0.4253 -0.3599 +61742TIP3 OH296832 0.922 11.317 9.540 -0.3667 -0.1413 0.0425 +61742TIP3 H196833 1.011 11.325 9.576 -0.8701 -0.1060 1.3367 +61742TIP3 H296834 0.866 11.309 9.617 -1.6690 1.4888 -0.6719 +61743TIP3 OH296835 8.123 9.969 9.217 0.6319 0.0151 0.3486 +61743TIP3 H196836 8.142 9.953 9.310 -2.2647 -0.2111 0.9950 +61743TIP3 H296837 8.157 9.892 9.172 2.1498 0.1568 1.1741 +61744TIP3 OH296838 1.150 3.829 9.027 0.3404 0.5179 -0.5658 +61744TIP3 H196839 1.202 3.908 9.046 0.8222 0.3604 -1.1825 +61744TIP3 H296840 1.207 3.757 9.054 0.0403 0.3730 -0.3261 +61745TIP3 OH296841 8.706 7.371 10.609 1.0200 0.4089 -0.8531 +61745TIP3 H196842 8.741 7.456 10.580 3.0130 -0.9919 -2.8287 +61745TIP3 H296843 8.738 7.308 10.545 -0.7611 -1.8347 0.3081 +61746TIP3 OH296844 7.870 2.968 11.316 -0.6161 0.2273 0.3333 +61746TIP3 H196845 7.939 3.025 11.350 0.4916 -0.9640 0.1376 +61746TIP3 H296846 7.835 3.015 11.240 -1.0849 1.5343 1.3121 +61747TIP3 OH296847 3.235 2.254 11.812 0.2633 -0.0756 -0.2969 +61747TIP3 H196848 3.164 2.318 11.813 -1.9897 -2.4080 -1.0275 +61747TIP3 H296849 3.240 2.222 11.902 0.0048 -0.3266 -0.3730 +61748TIP3 OH296850 7.382 3.712 15.388 -0.2731 -0.0348 -0.4042 +61748TIP3 H196851 7.341 3.660 15.457 -3.6272 -2.0373 -3.5480 +61748TIP3 H296852 7.453 3.656 15.355 -0.2926 -0.1747 -0.2144 +61749TIP3 OH296853 10.731 5.113 12.156 -0.5789 -0.2682 0.2596 +61749TIP3 H196854 10.776 5.095 12.073 1.6857 -0.4978 1.4700 +61749TIP3 H296855 10.702 5.028 12.187 -1.1537 -0.2197 -0.1371 +61750TIP3 OH296856 6.042 5.717 11.748 -0.4660 0.2750 -0.4410 +61750TIP3 H196857 6.085 5.770 11.814 -0.9747 -1.4666 1.4017 +61750TIP3 H296858 6.104 5.712 11.675 0.9585 0.6357 0.7259 +61751TIP3 OH296859 6.343 2.949 9.594 0.3324 0.1985 0.5133 +61751TIP3 H196860 6.367 2.858 9.610 0.6472 0.4144 1.3055 +61751TIP3 H296861 6.248 2.948 9.588 0.4258 -0.5817 -2.1193 +61752TIP3 OH296862 8.825 8.982 10.120 1.1826 -0.1966 -0.0387 +61752TIP3 H196863 8.886 8.917 10.084 -0.5137 -2.4243 0.8947 +61752TIP3 H296864 8.853 8.993 10.211 0.9813 -0.2260 0.0261 +61753TIP3 OH296865 1.861 9.062 13.983 -0.2410 0.2572 -0.3422 +61753TIP3 H196866 1.800 9.052 13.911 -0.0641 -0.0145 -0.4531 +61753TIP3 H296867 1.806 9.084 14.059 -0.3682 1.2790 -0.7078 +61754TIP3 OH296868 9.085 2.411 13.429 0.2359 -0.0097 -0.0086 +61754TIP3 H196869 9.141 2.358 13.372 0.9144 1.7143 -1.0334 +61754TIP3 H296870 9.143 2.445 13.496 -0.0316 0.0546 0.1919 +61755TIP3 OH296871 5.213 5.658 20.408 0.7040 -0.0519 -0.1164 +61755TIP3 H196872 5.232 5.680 20.499 0.0293 -0.7585 0.1986 +61755TIP3 H296873 5.165 5.734 20.375 0.3465 -0.0867 0.3158 +61756TIP3 OH296874 7.601 6.831 8.409 0.2420 0.2187 -0.4437 +61756TIP3 H196875 7.514 6.817 8.447 0.0556 0.2064 -0.8726 +61756TIP3 H296876 7.643 6.745 8.412 0.9176 0.5601 1.4031 +61757TIP3 OH296877 6.721 0.970 13.137 -0.2130 -0.1971 -0.5734 +61757TIP3 H196878 6.697 1.044 13.081 0.5249 -0.9460 -1.9219 +61757TIP3 H296879 6.653 0.905 13.120 0.1848 -0.5449 -0.8449 +61758TIP3 OH296880 10.385 6.283 7.953 0.1711 -0.1486 -0.2184 +61758TIP3 H196881 10.334 6.302 7.874 -1.0677 1.3217 0.8785 +61758TIP3 H296882 10.469 6.326 7.938 0.0907 -0.2108 -0.8904 +61759TIP3 OH296883 1.978 3.672 7.845 0.4530 -0.0382 -0.7165 +61759TIP3 H196884 1.997 3.765 7.855 2.0655 -0.3272 -0.8317 +61759TIP3 H296885 1.972 3.639 7.935 -0.7165 0.2680 -0.6674 +61760TIP3 OH296886 5.205 9.945 21.926 0.0060 0.2192 -0.3935 +61760TIP3 H196887 5.265 9.892 21.872 -0.2792 0.5184 -1.0152 +61760TIP3 H296888 5.238 9.935 22.015 0.8258 0.1506 -0.6903 +61761TIP3 OH296889 4.168 11.140 14.644 0.0533 0.6150 0.5444 +61761TIP3 H196890 4.253 11.095 14.643 0.3566 1.1531 -0.9420 +61761TIP3 H296891 4.156 11.167 14.735 0.8081 -0.6889 1.0560 +61762TIP3 OH296892 2.576 5.543 21.374 -0.3507 0.2308 0.1133 +61762TIP3 H196893 2.558 5.540 21.468 1.0124 0.8060 0.4130 +61762TIP3 H296894 2.624 5.624 21.361 -1.9151 0.9975 -1.3623 +61763TIP3 OH296895 2.139 3.154 10.192 -0.4069 -0.1425 -0.2709 +61763TIP3 H196896 2.103 3.206 10.121 -0.5947 0.4831 0.2736 +61763TIP3 H296897 2.226 3.189 10.207 0.6873 -1.9684 -1.9064 +61764TIP3 OH296898 8.985 2.590 10.712 -0.1207 0.0717 0.1300 +61764TIP3 H196899 9.079 2.595 10.727 -0.1763 0.9939 0.2115 +61764TIP3 H296900 8.961 2.677 10.682 -0.4903 -0.8809 -2.6206 +61765TIP3 OH296901 4.390 4.841 14.694 -0.5961 -0.2951 -0.1941 +61765TIP3 H196902 4.377 4.810 14.784 -0.8553 -3.3785 -1.1918 +61765TIP3 H296903 4.302 4.851 14.659 -0.5955 -2.8477 -1.1747 +61766TIP3 OH296904 6.737 10.632 0.950 -0.1502 -0.2906 -0.1422 +61766TIP3 H196905 6.749 10.540 0.974 -0.1913 -0.3876 -0.4911 +61766TIP3 H296906 6.825 10.664 0.933 -0.0574 -0.0495 0.7557 +61767TIP3 OH296907 6.086 1.646 13.387 0.4252 -0.1278 0.1653 +61767TIP3 H196908 6.025 1.720 13.387 0.8599 0.2610 -1.0138 +61767TIP3 H296909 6.039 1.577 13.433 -1.1282 0.0148 -1.1105 +61768TIP3 OH296910 9.880 11.524 11.527 0.0051 -0.2453 0.3982 +61768TIP3 H196911 9.963 11.530 11.479 0.5309 0.7371 1.4058 +61768TIP3 H296912 9.845 11.438 11.502 1.4307 -0.7800 0.1442 +61769TIP3 OH296913 11.607 2.596 9.491 0.0154 -0.0059 -0.1890 +61769TIP3 H196914 11.696 2.578 9.520 0.7183 0.6125 -1.8006 +61769TIP3 H296915 11.572 2.656 9.556 1.3359 0.9366 -0.2952 +61770TIP3 OH296916 2.194 9.454 7.955 -0.0242 -0.0125 0.3264 +61770TIP3 H196917 2.110 9.414 7.934 0.7076 -1.6028 0.3068 +61770TIP3 H296918 2.191 9.469 8.049 0.0528 -1.0673 0.5141 +61771TIP3 OH296919 7.596 8.340 10.189 -0.2639 0.4862 0.0506 +61771TIP3 H196920 7.519 8.319 10.136 1.1455 -1.1759 -1.4652 +61771TIP3 H296921 7.593 8.277 10.261 -0.3993 0.5327 0.0864 +61772TIP3 OH296922 11.309 0.555 7.746 -0.1562 -0.3977 0.1123 +61772TIP3 H196923 11.331 0.647 7.763 -1.2690 -0.4908 2.4808 +61772TIP3 H296924 11.342 0.508 7.823 2.6388 -2.4624 -2.1379 +61773TIP3 OH296925 7.858 4.361 15.736 0.1842 0.0191 0.1407 +61773TIP3 H196926 7.770 4.386 15.762 0.1496 -0.9339 1.0072 +61773TIP3 H296927 7.914 4.430 15.772 -0.1372 0.2036 0.2903 +61774TIP3 OH296928 5.658 8.600 14.789 -0.2957 -0.7876 0.3218 +61774TIP3 H196929 5.579 8.587 14.736 -0.4793 2.2152 -0.3466 +61774TIP3 H296930 5.730 8.581 14.729 -0.5314 0.5043 -0.4191 +61775TIP3 OH296931 4.317 4.206 13.372 0.5620 0.2280 -0.1686 +61775TIP3 H196932 4.297 4.265 13.445 -0.1159 0.4569 -0.5352 +61775TIP3 H296933 4.392 4.154 13.403 -0.9740 -1.1324 1.5207 +61776TIP3 OH296934 8.480 7.526 10.911 -0.3810 0.2800 0.3135 +61776TIP3 H196935 8.466 7.522 10.816 0.0483 0.5091 0.2385 +61776TIP3 H296936 8.506 7.616 10.928 -0.2457 0.1852 0.6189 +61777TIP3 OH296937 10.843 6.341 12.083 0.6809 0.0117 0.0501 +61777TIP3 H196938 10.815 6.251 12.069 -0.9757 0.4215 0.5227 +61777TIP3 H296939 10.893 6.338 12.165 -0.2687 -0.3202 0.6346 +61778TIP3 OH296940 2.352 8.986 11.033 -0.1012 0.1542 0.0001 +61778TIP3 H196941 2.404 8.914 10.997 0.3829 0.6599 -0.3190 +61778TIP3 H296942 2.348 8.968 11.127 -1.5109 -1.2609 -0.2894 +61779TIP3 OH296943 2.668 8.881 9.181 -0.0373 -0.1185 0.0351 +61779TIP3 H196944 2.694 8.944 9.248 -0.0214 -2.8492 2.8083 +61779TIP3 H296945 2.611 8.930 9.123 2.3674 3.1902 0.1715 +61780TIP3 OH296946 9.211 7.655 9.225 0.1146 0.2025 0.6886 +61780TIP3 H196947 9.173 7.600 9.156 -2.1111 1.8536 0.4507 +61780TIP3 H296948 9.280 7.704 9.181 -2.6907 2.8529 -1.1531 +61781TIP3 OH296949 5.160 11.515 13.688 -0.4050 -0.0431 0.1420 +61781TIP3 H196950 5.085 11.480 13.639 -0.4934 -0.1701 0.3634 +61781TIP3 H296951 5.126 11.527 13.777 -0.1701 -0.0717 0.2352 +61782TIP3 OH296952 9.035 0.439 10.190 -0.2204 0.0439 -0.0222 +61782TIP3 H196953 9.076 0.510 10.141 -1.3007 0.6238 -0.1026 +61782TIP3 H296954 8.941 0.456 10.184 -0.4298 -0.5475 1.2247 +61783TIP3 OH296955 9.910 3.356 9.192 -0.6845 0.5486 -0.0962 +61783TIP3 H196956 9.889 3.281 9.137 1.1640 0.7345 -1.1554 +61783TIP3 H296957 9.989 3.329 9.239 -0.6994 1.3980 0.4291 +61784TIP3 OH296958 1.347 9.088 7.732 -0.4029 0.3861 0.1657 +61784TIP3 H196959 1.357 9.010 7.786 0.8992 -0.0040 -0.6022 +61784TIP3 H296960 1.284 9.062 7.665 -0.2895 0.1348 0.1554 +61785TIP3 OH296961 10.475 11.668 11.706 -0.1051 0.3643 -0.0510 +61785TIP3 H196962 10.557 11.644 11.748 -0.4423 -0.2334 0.2662 +61785TIP3 H296963 10.492 11.755 11.670 0.8837 -0.0340 -0.5838 +61786TIP3 OH296964 1.186 9.285 12.222 0.3729 0.7804 -0.8766 +61786TIP3 H196965 1.187 9.317 12.132 4.2747 -0.4540 -1.4383 +61786TIP3 H296966 1.117 9.219 12.223 -0.3820 1.4778 -2.6844 +61787TIP3 OH296967 2.974 8.957 11.173 -0.7620 -0.1843 -0.0525 +61787TIP3 H196968 2.974 8.963 11.269 -3.2111 3.3451 -0.1045 +61787TIP3 H296969 3.030 9.029 11.145 -2.2153 0.5225 -1.2401 +61788TIP3 OH296970 0.523 0.182 8.826 -0.5414 0.4472 0.4836 +61788TIP3 H196971 0.519 0.098 8.780 0.1390 0.8818 -0.4029 +61788TIP3 H296972 0.568 0.240 8.765 1.3048 0.7926 2.0858 +61789TIP3 OH296973 2.223 1.739 10.014 -0.3024 -0.4377 -0.7271 +61789TIP3 H196974 2.133 1.773 10.014 -0.1616 -0.0498 -0.2430 +61789TIP3 H296975 2.278 1.817 10.022 0.0514 -0.7320 -0.2306 +61790TIP3 OH296976 1.114 10.075 12.364 0.4236 0.4260 -0.0787 +61790TIP3 H196977 1.074 10.161 12.379 2.6929 1.8431 -1.5524 +61790TIP3 H296978 1.155 10.053 12.448 -1.9512 -0.2952 0.9540 +61791TIP3 OH296979 1.298 1.707 14.842 -0.1510 0.5460 -0.1060 +61791TIP3 H196980 1.260 1.644 14.781 0.6596 -0.9783 0.8770 +61791TIP3 H296981 1.280 1.669 14.929 -1.1510 2.5605 0.6441 +61792TIP3 OH296982 2.337 0.301 14.199 0.2518 -0.6526 -0.3789 +61792TIP3 H196983 2.249 0.336 14.191 0.0508 -1.2264 -0.7635 +61792TIP3 H296984 2.381 0.358 14.262 0.7436 1.8655 -2.8275 +61793TIP3 OH296985 9.394 8.002 11.762 0.1459 0.4014 -0.1724 +61793TIP3 H196986 9.366 7.913 11.782 0.9979 0.4013 1.1335 +61793TIP3 H296987 9.385 8.009 11.667 -1.3426 -0.5783 -0.1360 +61794TIP3 OH296988 0.057 10.044 10.924 0.0192 0.7550 -0.2847 +61794TIP3 H196989 0.002 9.973 10.891 -0.6397 1.3438 -0.4661 +61794TIP3 H296990 0.093 10.085 10.845 -0.2563 1.1376 -0.2125 +61795TIP3 OH296991 5.338 8.386 14.535 -0.3052 0.1031 1.1622 +61795TIP3 H196992 5.332 8.395 14.630 1.0231 0.1378 1.2658 +61795TIP3 H296993 5.387 8.305 14.522 -1.4302 -0.4839 0.4737 +61796TIP3 OH296994 8.133 2.626 11.532 0.0382 -0.4464 -0.9337 +61796TIP3 H196995 8.049 2.582 11.519 -0.1963 -0.6600 1.0752 +61796TIP3 H296996 8.113 2.720 11.527 -0.4622 -0.4816 0.1270 +61797TIP3 OH296997 2.623 9.495 14.568 -0.3697 0.2637 0.0149 +61797TIP3 H196998 2.705 9.523 14.608 1.6931 -2.8030 -1.6715 +61797TIP3 H296999 2.578 9.447 14.638 0.3612 0.0413 0.3418 +61798TIP3 OH297000 8.620 6.445 14.903 -0.1559 -0.2817 0.2459 +61798TIP3 H197001 8.542 6.465 14.850 -1.3077 0.8394 2.2520 +61798TIP3 H297002 8.688 6.502 14.867 0.0590 -1.8365 -2.0532 +61799TIP3 OH297003 7.158 1.604 21.337 -0.5434 0.5716 -0.0070 +61799TIP3 H197004 7.179 1.538 21.270 -0.6631 0.6622 -0.1325 +61799TIP3 H297005 7.147 1.553 21.417 -0.5148 0.4490 -0.0794 +61800TIP3 OH297006 7.891 9.523 13.507 -0.2516 0.2622 -0.2714 +61800TIP3 H197007 7.959 9.503 13.442 1.2013 4.3358 -0.3120 +61800TIP3 H297008 7.810 9.531 13.456 0.3088 0.5703 -1.1357 +61801TIP3 OH297009 2.078 6.956 12.965 -0.7625 0.1992 0.4579 +61801TIP3 H197010 2.147 7.015 12.935 -0.8002 0.1481 0.2708 +61801TIP3 H297011 2.018 6.949 12.891 -0.2073 -0.9187 0.1018 +61802TIP3 OH297012 10.575 5.385 11.874 -0.0386 0.1732 0.4803 +61802TIP3 H197013 10.588 5.426 11.959 -0.9040 -0.1585 0.7863 +61802TIP3 H297014 10.502 5.434 11.835 0.7232 0.7036 -0.3288 +61803TIP3 OH297015 8.072 10.555 15.746 0.0212 -0.6607 0.3510 +61803TIP3 H197016 8.140 10.611 15.782 -0.9511 0.2050 0.8837 +61803TIP3 H297017 8.025 10.611 15.684 -1.5609 -0.5606 1.5856 +61804TIP3 OH297018 1.451 0.454 8.678 -0.4045 0.2273 0.0518 +61804TIP3 H197019 1.371 0.460 8.627 -0.7280 -0.8714 0.3991 +61804TIP3 H297020 1.521 0.448 8.612 -0.5237 1.7857 -0.2537 +61805TIP3 OH297021 1.013 5.896 9.968 -0.6649 -0.2495 0.7049 +61805TIP3 H197022 1.105 5.920 9.968 -0.3349 -1.4412 0.5778 +61805TIP3 H297023 0.992 5.881 10.060 -1.1466 1.4174 0.9065 +61806TIP3 OH297024 6.434 11.187 13.248 -0.1384 -0.0833 0.5942 +61806TIP3 H197025 6.345 11.195 13.215 0.7109 0.8899 -1.6636 +61806TIP3 H297026 6.478 11.130 13.184 1.3583 1.1242 0.5089 +61807TIP3 OH297027 5.159 2.250 11.486 -0.3306 -0.6584 -0.1670 +61807TIP3 H197028 5.138 2.163 11.519 -0.4634 0.4494 2.9506 +61807TIP3 H297029 5.097 2.308 11.530 1.2517 1.2669 -0.3604 +61808TIP3 OH297030 6.259 6.910 4.480 0.5127 0.2025 -0.4481 +61808TIP3 H197031 6.314 6.833 4.465 -0.0148 -0.5314 1.1653 +61808TIP3 H297032 6.185 6.877 4.530 0.5142 1.8423 0.7011 +61809TIP3 OH297033 1.436 5.719 12.106 -0.6505 0.0850 -0.4499 +61809TIP3 H197034 1.445 5.624 12.103 -1.7901 -0.0311 -0.6023 +61809TIP3 H297035 1.377 5.736 12.179 -0.6463 0.6596 -0.5731 +61810TIP3 OH297036 11.300 3.557 13.640 0.2646 -0.5666 -0.4077 +61810TIP3 H197037 11.241 3.481 13.645 -0.3392 -0.2986 -2.5363 +61810TIP3 H297038 11.331 3.557 13.550 1.9595 0.5020 0.1418 +61811TIP3 OH297039 2.626 1.248 20.878 0.8098 0.0360 -0.4946 +61811TIP3 H197040 2.562 1.178 20.862 -0.5440 1.2600 -0.6199 +61811TIP3 H297041 2.577 1.329 20.863 2.3488 1.0228 -0.3778 +61812TIP3 OH297042 4.535 5.534 20.296 0.2249 -0.1882 -0.6293 +61812TIP3 H197043 4.542 5.566 20.386 -1.2673 -1.0221 -0.1896 +61812TIP3 H297044 4.583 5.598 20.244 -0.2293 1.1755 0.5752 +61813TIP3 OH297045 6.178 5.166 10.213 0.3423 0.1726 0.4188 +61813TIP3 H197046 6.141 5.228 10.151 -0.6984 -0.2846 0.5615 +61813TIP3 H297047 6.175 5.211 10.297 -4.7615 -1.5249 1.4827 +61814TIP3 OH297048 4.815 11.045 22.984 0.3552 -0.0323 -0.8685 +61814TIP3 H197049 4.749 11.113 22.972 0.4846 -0.0073 -1.4457 +61814TIP3 H297050 4.764 10.963 22.985 0.3348 -0.0377 -1.6065 +61815TIP3 OH297051 4.825 6.842 10.033 0.0016 -0.2430 0.1237 +61815TIP3 H197052 4.829 6.778 10.104 0.4034 0.6350 0.9118 +61815TIP3 H297053 4.743 6.889 10.049 -0.1531 -0.3655 -0.2900 +61816TIP3 OH297054 6.347 8.922 11.035 -0.0359 -0.0276 0.4338 +61816TIP3 H197055 6.418 8.865 11.006 -0.2378 -0.4380 0.7318 +61816TIP3 H297056 6.383 8.972 11.108 0.4407 0.9293 -0.4302 +61817TIP3 OH297057 5.367 10.946 12.571 0.0849 0.5761 0.4350 +61817TIP3 H197058 5.272 10.962 12.572 -0.6266 -2.8030 1.9943 +61817TIP3 H297059 5.402 11.006 12.636 -1.2121 1.0022 0.7834 +61818TIP3 OH297060 7.168 5.185 14.871 -1.0534 0.7471 -0.0202 +61818TIP3 H197061 7.231 5.150 14.809 0.0437 -0.3519 1.6288 +61818TIP3 H297062 7.144 5.110 14.926 0.2278 2.1467 2.6808 +61819TIP3 OH297063 4.508 8.481 13.798 0.5242 -0.1313 0.5174 +61819TIP3 H197064 4.538 8.462 13.887 0.7137 2.3954 1.0830 +61819TIP3 H297065 4.586 8.471 13.744 0.3975 -1.7345 0.6025 +61820TIP3 OH297066 4.745 2.953 7.345 0.0284 -0.3000 -0.3137 +61820TIP3 H197067 4.680 2.903 7.395 -0.3386 1.1512 0.7656 +61820TIP3 H297068 4.828 2.936 7.390 -0.0662 -0.1041 -0.0589 +61821TIP3 OH297069 0.945 8.326 19.453 -0.4201 -0.6930 -0.6276 +61821TIP3 H197070 0.973 8.247 19.500 -1.6998 -0.8137 -0.0325 +61821TIP3 H297071 0.897 8.293 19.377 -0.8567 -0.4875 -0.4422 +61822TIP3 OH297072 5.777 1.187 15.514 0.8032 0.4749 -0.1173 +61822TIP3 H197073 5.827 1.222 15.588 2.4214 -1.2797 -0.2686 +61822TIP3 H297074 5.691 1.166 15.550 1.4643 -0.0668 1.2108 +61823TIP3 OH297075 7.215 3.990 10.068 -0.4912 -0.2427 -0.6575 +61823TIP3 H197076 7.167 4.014 9.989 -0.5060 2.6847 0.1152 +61823TIP3 H297077 7.305 3.976 10.038 -0.6149 0.2870 -1.3045 +61824TIP3 OH297078 0.555 5.350 9.673 0.7386 0.3207 -0.2533 +61824TIP3 H197079 0.526 5.312 9.590 0.0069 2.0654 -0.8501 +61824TIP3 H297080 0.573 5.274 9.729 -1.5104 -0.9218 -1.0621 +61825TIP3 OH297081 5.986 11.050 15.570 -0.0738 -0.4971 0.3486 +61825TIP3 H197082 5.994 10.959 15.598 3.5368 -0.4657 -0.1429 +61825TIP3 H297083 6.027 11.053 15.484 1.3220 1.8147 0.9985 +61826TIP3 OH297084 0.708 9.279 11.687 0.6323 0.0394 -0.1383 +61826TIP3 H197085 0.747 9.261 11.602 1.1461 1.4184 -0.2119 +61826TIP3 H297086 0.664 9.197 11.711 -0.6953 0.0271 -2.3422 +61827TIP3 OH297087 3.220 11.153 8.683 0.1159 0.0272 -0.7554 +61827TIP3 H197088 3.181 11.209 8.750 -0.2764 0.8123 -1.6089 +61827TIP3 H297089 3.155 11.084 8.669 0.1957 -0.1338 -0.3392 +61828TIP3 OH297090 10.900 10.180 20.317 0.4240 -0.5073 -0.6121 +61828TIP3 H197091 10.882 10.208 20.227 0.4859 1.2688 -0.1097 +61828TIP3 H297092 10.813 10.172 20.357 0.4408 0.2992 -0.3949 +61829TIP3 OH297093 11.237 4.545 3.875 0.2878 0.1886 -0.3632 +61829TIP3 H197094 11.272 4.622 3.919 0.1410 0.7107 -1.1449 +61829TIP3 H297095 11.155 4.526 3.921 0.9934 -0.3524 0.7284 +61830TIP3 OH297096 5.667 11.489 11.856 0.0309 -0.6387 -0.0036 +61830TIP3 H197097 5.688 11.458 11.944 1.8188 -0.4238 -0.3118 +61830TIP3 H297098 5.673 11.585 11.863 1.3250 -0.6556 -0.5906 +61831TIP3 OH297099 5.890 7.469 11.832 -0.0572 -0.3849 0.0855 +61831TIP3 H197100 5.892 7.519 11.750 -0.1981 -1.1187 -0.3728 +61831TIP3 H297101 5.960 7.508 11.884 -0.2433 0.3716 -0.2117 +61832TIP3 OH297102 4.657 9.124 8.895 -0.0361 0.4203 0.8046 +61832TIP3 H197103 4.573 9.118 8.849 -0.0906 0.9688 0.8259 +61832TIP3 H297104 4.711 9.180 8.839 -0.8583 3.0627 2.4602 +61833TIP3 OH297105 3.060 1.192 9.888 0.6286 0.2106 0.2099 +61833TIP3 H197106 3.095 1.135 9.957 0.1890 0.6058 0.7722 +61833TIP3 H297107 3.084 1.149 9.807 -0.1590 -1.0633 0.6229 +61834TIP3 OH297108 6.133 11.363 16.116 -0.2574 0.4353 0.7296 +61834TIP3 H197109 6.084 11.436 16.078 2.9206 1.1305 -2.6464 +61834TIP3 H297110 6.093 11.285 16.077 0.9777 0.9865 -1.9077 +61835TIP3 OH297111 4.767 9.589 15.401 0.0491 -0.0882 0.7838 +61835TIP3 H197112 4.739 9.612 15.490 1.2886 0.4414 1.0643 +61835TIP3 H297113 4.708 9.638 15.344 -0.3535 0.0680 1.3225 +61836TIP3 OH297114 11.661 10.640 21.959 0.0515 -0.6235 0.2458 +61836TIP3 H197115 11.680 10.714 21.901 -0.9323 -1.1027 -0.7323 +61836TIP3 H297116 11.613 10.679 22.032 0.0262 -0.2191 0.0186 +61837TIP3 OH297117 1.635 9.636 8.137 0.3156 -0.4184 -0.1333 +61837TIP3 H197118 1.690 9.683 8.075 -0.1765 -1.0009 -1.0383 +61837TIP3 H297119 1.550 9.680 8.132 0.0906 -0.8660 -0.3732 +61838TIP3 OH297120 9.638 11.589 21.290 -0.1622 -0.7985 -0.2544 +61838TIP3 H197121 9.573 11.562 21.355 -1.8330 0.7861 -1.1738 +61838TIP3 H297122 9.587 11.610 21.212 1.4223 0.7548 -0.9372 +61839TIP3 OH297123 10.970 3.784 10.266 -0.2836 0.3837 -0.0222 +61839TIP3 H197124 11.000 3.794 10.176 -0.0207 0.8017 0.1131 +61839TIP3 H297125 10.984 3.869 10.307 1.5320 -0.3556 1.0121 +61840TIP3 OH297126 8.665 6.070 15.737 -0.5406 -0.4746 -0.3563 +61840TIP3 H197127 8.689 6.139 15.676 -1.2484 -0.9723 -1.2152 +61840TIP3 H297128 8.574 6.088 15.760 -1.3586 -2.1143 -2.0325 +61841TIP3 OH297129 0.148 1.190 13.342 -0.1310 -0.3703 0.2683 +61841TIP3 H197130 0.066 1.214 13.386 -1.5484 0.0303 -2.3765 +61841TIP3 H297131 0.189 1.274 13.319 1.2408 -0.5638 1.8399 +61842TIP3 OH297132 10.831 0.631 13.706 -0.2955 -0.3385 -0.2863 +61842TIP3 H197133 10.889 0.639 13.631 -1.3959 -1.4731 -1.2959 +61842TIP3 H297134 10.817 0.536 13.716 -1.0677 -0.1465 0.6478 +61843TIP3 OH297135 2.749 1.580 9.112 0.3661 0.4791 0.5191 +61843TIP3 H197136 2.731 1.612 9.024 -0.2377 -2.4008 -0.5133 +61843TIP3 H297137 2.690 1.629 9.169 -1.1957 0.5233 -1.0761 +61844TIP3 OH297138 6.203 11.587 22.883 -0.2663 -0.4995 -0.0075 +61844TIP3 H197139 6.180 11.581 22.790 1.0635 1.0296 -0.4988 +61844TIP3 H297140 6.213 11.497 22.911 -0.9751 -1.0048 -1.2764 +61845TIP3 OH297141 10.669 9.228 14.797 0.4271 0.6833 0.0340 +61845TIP3 H197142 10.747 9.203 14.748 -0.2831 1.1151 -1.3728 +61845TIP3 H297143 10.659 9.159 14.863 1.8965 0.5497 0.1579 +61846TIP3 OH297144 1.886 8.758 9.337 -0.2086 -0.5999 0.3884 +61846TIP3 H197145 1.859 8.847 9.317 0.5483 -0.6242 -0.8630 +61846TIP3 H297146 1.829 8.731 9.409 -0.1726 1.0207 1.0584 +61847TIP3 OH297147 3.558 6.626 12.906 0.3805 0.3275 0.1534 +61847TIP3 H197148 3.593 6.600 12.820 -0.0869 0.8940 -0.2192 +61847TIP3 H297149 3.621 6.690 12.939 -0.2105 1.2448 -0.4556 +61848TIP3 OH297150 7.781 3.268 11.999 -0.3682 -0.0261 -0.1388 +61848TIP3 H197151 7.779 3.282 11.904 -0.7119 0.6198 -0.0404 +61848TIP3 H297152 7.812 3.178 12.009 1.4793 0.4896 -0.8170 +61849TIP3 OH297153 11.161 10.250 12.582 0.4227 0.4604 0.9446 +61849TIP3 H197154 11.099 10.202 12.529 2.8359 0.8953 -2.6661 +61849TIP3 H297155 11.127 10.339 12.585 0.1243 0.3728 0.2573 +61850TIP3 OH297156 11.578 1.737 14.274 0.0072 0.0110 -0.1769 +61850TIP3 H197157 11.630 1.657 14.285 -0.6593 -0.4890 -0.5462 +61850TIP3 H297158 11.498 1.721 14.325 -0.3570 0.2204 -0.6646 +61851TIP3 OH297159 5.803 0.595 7.935 -0.7992 -0.1854 -0.3041 +61851TIP3 H197160 5.829 0.671 7.884 0.6101 -1.2215 -1.1867 +61851TIP3 H297161 5.707 0.601 7.938 -0.8323 0.6991 -1.8050 +61852TIP3 OH297162 10.218 7.148 20.949 0.3479 0.4596 -0.0885 +61852TIP3 H197163 10.224 7.208 21.023 0.9777 -0.7214 0.8568 +61852TIP3 H297164 10.287 7.176 20.889 1.1731 0.1805 0.7214 +61853TIP3 OH297165 9.249 4.666 10.356 -0.0788 -0.1461 -0.0371 +61853TIP3 H197166 9.202 4.728 10.412 0.6672 1.1565 -0.7857 +61853TIP3 H297167 9.268 4.716 10.277 -0.7415 -1.8049 -1.3026 +61854TIP3 OH297168 4.397 3.591 7.557 0.6812 0.1152 -0.1600 +61854TIP3 H197169 4.452 3.650 7.505 -0.1659 0.7220 -0.3848 +61854TIP3 H297170 4.332 3.558 7.495 1.2123 -1.1683 -0.0694 +61855TIP3 OH297171 9.118 2.947 10.359 0.0344 0.5472 0.1002 +61855TIP3 H197172 9.096 3.017 10.421 1.0194 -0.1856 1.3232 +61855TIP3 H297173 9.082 2.868 10.399 -1.0558 0.3235 -1.2621 +61856TIP3 OH297174 5.928 9.386 1.768 -0.4996 0.3176 -0.5442 +61856TIP3 H197175 5.968 9.377 1.681 1.3242 0.9685 0.1698 +61856TIP3 H297176 5.969 9.318 1.820 0.4632 1.6194 0.4633 +61857TIP3 OH297177 10.638 7.976 9.299 0.3317 0.5036 0.2885 +61857TIP3 H197178 10.678 8.043 9.354 0.7100 -1.1582 2.1636 +61857TIP3 H297179 10.646 7.895 9.350 -1.5670 -0.6894 -1.1719 +61858TIP3 OH297180 11.013 6.970 12.145 -0.4687 0.8033 -0.2627 +61858TIP3 H197181 11.098 7.000 12.113 -0.9184 1.6463 -0.6937 +61858TIP3 H297182 11.013 6.876 12.128 0.6928 0.6470 0.4804 +61859TIP3 OH297183 5.672 7.038 11.414 -0.4322 -0.0238 -0.0477 +61859TIP3 H197184 5.756 7.043 11.459 0.0477 1.2812 -1.0250 +61859TIP3 H297185 5.621 7.110 11.449 -0.6409 0.0273 -0.4493 +61860TIP3 OH297186 4.018 2.481 20.585 -0.2429 -0.2633 0.9169 +61860TIP3 H197187 4.085 2.463 20.518 -0.2401 -1.6857 1.2582 +61860TIP3 H297188 4.013 2.576 20.590 -0.9119 -0.0673 -1.7949 +61861TIP3 OH297189 8.894 9.652 13.538 0.4304 -0.5761 0.1491 +61861TIP3 H197190 8.806 9.615 13.536 -0.2534 0.7022 2.5443 +61861TIP3 H297191 8.882 9.744 13.514 1.3250 -0.6988 -0.8134 +61862TIP3 OH297192 3.599 0.616 9.710 0.5026 0.6408 0.3539 +61862TIP3 H197193 3.676 0.660 9.673 0.5187 0.1355 -0.2238 +61862TIP3 H297194 3.626 0.524 9.719 -0.5526 0.1150 -1.3842 +61863TIP3 OH297195 5.212 9.284 12.236 0.1576 0.1151 -0.7870 +61863TIP3 H197196 5.294 9.314 12.197 0.5955 4.0738 2.5029 +61863TIP3 H297197 5.144 9.328 12.184 0.5045 1.6428 -0.0045 +61864TIP3 OH297198 3.716 5.629 13.855 -0.0571 0.0530 -0.5378 +61864TIP3 H197199 3.657 5.641 13.929 -0.5684 0.2803 -0.9759 +61864TIP3 H297200 3.794 5.590 13.893 -0.2347 0.3513 0.1551 +61865TIP3 OH297201 4.758 10.549 1.745 0.5237 -0.4851 -0.4287 +61865TIP3 H197202 4.824 10.603 1.702 -1.3447 0.6457 -2.0742 +61865TIP3 H297203 4.699 10.611 1.787 1.1378 -1.5154 2.1137 +61866TIP3 OH297204 10.822 7.103 11.104 -0.5143 0.1223 0.0028 +61866TIP3 H197205 10.897 7.119 11.046 -0.6696 -2.2709 -0.9868 +61866TIP3 H297206 10.826 7.174 11.168 2.1584 0.5002 -0.4496 +61867TIP3 OH297207 7.739 10.623 8.702 -0.0828 0.2270 -0.5013 +61867TIP3 H197208 7.805 10.668 8.754 -0.2452 1.8139 -1.5975 +61867TIP3 H297209 7.664 10.614 8.761 0.2717 0.5819 0.0089 +61868TIP3 OH297210 2.651 5.581 12.397 0.9454 0.5049 -0.1914 +61868TIP3 H197211 2.586 5.620 12.338 -0.1181 -0.5584 0.2413 +61868TIP3 H297212 2.735 5.600 12.355 0.1960 -1.5015 -2.9391 +61869TIP3 OH297213 2.145 2.285 10.764 0.0896 0.2612 0.0932 +61869TIP3 H197214 2.064 2.312 10.808 0.5587 0.0090 1.1466 +61869TIP3 H297215 2.116 2.249 10.680 -0.8479 0.6052 0.2582 +61870TIP3 OH297216 0.640 4.086 2.695 0.5318 0.4783 0.1559 +61870TIP3 H197217 0.735 4.081 2.679 0.5302 0.5471 0.1228 +61870TIP3 H297218 0.601 4.036 2.623 0.6662 -2.1464 1.7993 +61871TIP3 OH297219 8.236 1.404 11.169 -0.1604 -0.2606 0.0777 +61871TIP3 H197220 8.175 1.458 11.118 0.4900 -0.3939 -0.8660 +61871TIP3 H297221 8.321 1.445 11.155 0.3080 -1.3835 -0.4564 +61872TIP3 OH297222 8.894 11.421 4.160 -0.6683 -0.1729 0.2987 +61872TIP3 H197223 8.842 11.343 4.137 0.3306 -0.6211 -0.5192 +61872TIP3 H297224 8.910 11.412 4.254 -1.3122 -0.4884 0.3878 +61873TIP3 OH297225 8.538 5.712 15.048 0.4156 0.2537 -0.1893 +61873TIP3 H197226 8.474 5.779 15.023 -0.4261 -0.1841 0.7073 +61873TIP3 H297227 8.590 5.754 15.116 0.3173 0.2278 -0.0967 +61874TIP3 OH297228 2.389 4.037 11.220 -0.4668 -0.0025 0.0107 +61874TIP3 H197229 2.380 4.002 11.308 -1.1679 0.6180 0.1943 +61874TIP3 H297230 2.399 3.960 11.164 -0.7871 -0.4275 0.5400 +61875TIP3 OH297231 4.406 8.888 11.277 0.0243 -0.3957 -0.4146 +61875TIP3 H197232 4.359 8.967 11.251 -1.8360 -1.5239 -0.6811 +61875TIP3 H297233 4.477 8.880 11.214 -1.4725 -0.4171 -2.1820 +61876TIP3 OH297234 6.804 4.752 0.183 0.4985 0.0689 -0.1365 +61876TIP3 H197235 6.785 4.837 0.144 0.1921 0.1680 0.2281 +61876TIP3 H297236 6.882 4.722 0.136 0.9326 0.7907 0.1015 +61877TIP3 OH297237 7.527 4.096 1.144 0.0512 0.5997 0.0571 +61877TIP3 H197238 7.577 4.106 1.063 -1.1276 1.9819 -0.5281 +61877TIP3 H297239 7.480 4.179 1.154 0.0231 0.3952 2.0699 +61878TIP3 OH297240 5.658 6.319 9.554 -0.2169 -0.1592 0.0109 +61878TIP3 H197241 5.644 6.225 9.543 -0.1148 -0.1238 -0.4654 +61878TIP3 H297242 5.714 6.343 9.480 -1.8154 0.6250 -0.9948 +61879TIP3 OH297243 10.479 5.681 8.300 0.8152 0.1561 0.5926 +61879TIP3 H197244 10.532 5.702 8.377 0.4644 -1.8118 1.4073 +61879TIP3 H297245 10.393 5.657 8.335 -0.1091 1.4858 -0.5955 +61880TIP3 OH297246 4.482 4.341 20.919 -0.5632 0.0224 -0.1178 +61880TIP3 H197247 4.427 4.327 20.996 -0.2321 -0.4462 0.0370 +61880TIP3 H297248 4.528 4.258 20.906 1.1601 0.8094 0.6024 +61881TIP3 OH297249 8.657 9.986 13.146 0.3254 0.0306 -0.2626 +61881TIP3 H197250 8.610 10.044 13.206 1.4752 0.4608 0.2363 +61881TIP3 H297251 8.622 9.899 13.165 -0.8567 0.4276 -0.4798 +61882TIP3 OH297252 8.759 8.642 8.654 -0.0197 -0.1528 -0.0360 +61882TIP3 H197253 8.765 8.693 8.735 -3.4014 0.1778 0.1360 +61882TIP3 H297254 8.732 8.705 8.587 -1.1736 -1.1001 -0.5064 +61883TIP3 OH297255 9.568 3.262 14.203 -0.6908 -0.0753 -0.0806 +61883TIP3 H197256 9.495 3.268 14.265 -0.7379 -1.1951 -0.0113 +61883TIP3 H297257 9.546 3.187 14.147 -0.8749 1.1923 -1.7639 +61884TIP3 OH297258 1.918 7.745 14.501 -0.0847 -0.1610 -0.3931 +61884TIP3 H197259 1.823 7.757 14.494 0.1864 1.3298 -2.2667 +61884TIP3 H297260 1.952 7.829 14.531 0.6799 -0.6736 0.2397 +61885TIP3 OH297261 7.996 10.554 2.279 -0.1141 -0.3060 -0.3917 +61885TIP3 H197262 8.083 10.573 2.315 -0.0209 -1.9235 0.3034 +61885TIP3 H297263 7.936 10.595 2.341 0.0935 2.9415 -2.1217 +61886TIP3 OH297264 8.484 0.429 9.630 -0.0404 0.1283 -0.4596 +61886TIP3 H197265 8.507 0.337 9.624 2.0318 0.6392 -1.3606 +61886TIP3 H297266 8.503 0.453 9.720 0.0090 -0.1827 -0.3869 +61887TIP3 OH297267 10.940 6.108 14.712 0.0982 -0.0474 -0.0045 +61887TIP3 H197268 10.945 6.185 14.655 -1.1295 0.1430 0.1172 +61887TIP3 H297269 10.918 6.143 14.798 2.7097 -0.2514 0.8484 +61888TIP3 OH297270 4.861 8.154 20.155 -0.6218 -0.5555 -0.2617 +61888TIP3 H197271 4.828 8.064 20.159 -0.0146 -0.7492 1.0913 +61888TIP3 H297272 4.949 8.148 20.191 -1.3311 0.8899 1.9167 +61889TIP3 OH297273 2.133 2.144 3.854 0.3303 -0.4502 -0.1615 +61889TIP3 H197274 2.062 2.160 3.916 -0.8080 -0.4685 -1.4318 +61889TIP3 H297275 2.154 2.051 3.865 0.9241 -0.2039 0.9722 +61890TIP3 OH297276 4.947 9.638 8.323 -0.0829 -0.1053 -0.1311 +61890TIP3 H197277 4.952 9.584 8.244 1.0914 0.4610 -0.4723 +61890TIP3 H297278 4.876 9.699 8.306 1.8720 1.8154 -1.9738 +61891TIP3 OH297279 10.883 1.821 15.233 -0.1140 0.0223 0.4369 +61891TIP3 H197280 10.827 1.753 15.269 0.6474 -0.3786 0.8816 +61891TIP3 H297281 10.964 1.815 15.284 0.6480 0.0304 -0.7399 +61892TIP3 OH297282 6.555 3.503 14.061 -0.1547 0.2668 0.0095 +61892TIP3 H197283 6.462 3.518 14.074 -0.5227 -2.0554 0.5006 +61892TIP3 H297284 6.560 3.439 13.990 1.1370 1.0089 -0.6175 +61893TIP3 OH297285 4.637 7.603 13.165 0.2403 -0.5996 0.3592 +61893TIP3 H197286 4.631 7.687 13.120 -0.1324 -1.2873 -0.8937 +61893TIP3 H297287 4.731 7.585 13.169 0.2478 -0.7700 -0.5860 +61894TIP3 OH297288 6.285 4.283 12.492 -0.2732 0.5897 1.0661 +61894TIP3 H197289 6.191 4.264 12.498 -0.5038 1.7318 1.4669 +61894TIP3 H297290 6.305 4.324 12.576 -0.3448 4.0629 -0.4397 +61895TIP3 OH297291 8.870 0.665 15.438 0.6296 0.1039 -0.1498 +61895TIP3 H197292 8.796 0.633 15.386 1.2188 0.6162 -1.3437 +61895TIP3 H297293 8.944 0.611 15.412 0.9353 0.3696 0.1530 +61896TIP3 OH297294 7.691 10.518 10.151 -0.1627 -0.2928 -0.3625 +61896TIP3 H197295 7.684 10.543 10.243 0.7355 1.0850 -0.6436 +61896TIP3 H297296 7.686 10.600 10.103 2.2682 -0.6305 -1.3742 +61897TIP3 OH297297 5.309 7.635 22.561 -0.0480 -0.2828 -0.1697 +61897TIP3 H197298 5.393 7.623 22.518 0.2013 0.4580 0.1001 +61897TIP3 H297299 5.307 7.568 22.629 0.4695 -0.0725 0.0516 +61898TIP3 OH297300 3.706 4.188 12.813 0.2582 -0.3181 0.5313 +61898TIP3 H197301 3.753 4.270 12.827 1.6920 -0.6068 -1.9379 +61898TIP3 H297302 3.648 4.206 12.738 0.0212 -1.3337 0.4511 +61899TIP3 OH297303 4.833 4.179 1.542 -0.3092 0.9847 0.3548 +61899TIP3 H197304 4.799 4.110 1.486 2.7367 0.4938 -1.0892 +61899TIP3 H297305 4.789 4.259 1.512 -0.7502 0.3045 -0.8404 +61900TIP3 OH297306 1.272 1.628 12.884 -0.3304 -0.2391 0.2812 +61900TIP3 H197307 1.247 1.690 12.816 1.1531 2.1294 1.7704 +61900TIP3 H297308 1.281 1.544 12.838 -0.1461 1.0955 -2.2613 +61901TIP3 OH297309 0.788 0.557 7.979 0.0164 0.2316 -0.1051 +61901TIP3 H197310 0.781 0.630 7.917 0.7173 0.6432 0.2958 +61901TIP3 H297311 0.738 0.585 8.055 -0.4641 -0.0876 -0.2969 +61902TIP3 OH297312 2.050 1.310 9.473 0.0942 -0.0236 0.1599 +61902TIP3 H197313 2.113 1.240 9.457 -1.2670 -0.9411 -1.5142 +61902TIP3 H297314 2.103 1.387 9.492 1.8216 -0.2801 -3.0281 +61903TIP3 OH297315 5.922 4.756 2.781 -0.2362 -0.3168 0.0389 +61903TIP3 H197316 5.848 4.695 2.786 0.8061 -1.5771 0.6425 +61903TIP3 H297317 5.991 4.706 2.738 0.2630 0.8655 -0.5846 +61904TIP3 OH297318 1.740 3.852 13.502 -0.8206 0.1123 0.0097 +61904TIP3 H197319 1.735 3.832 13.595 -0.7230 -0.7753 -0.1671 +61904TIP3 H297320 1.783 3.776 13.463 -0.1467 0.8147 -0.6565 +61905TIP3 OH297321 6.747 0.972 21.626 0.1076 -0.2675 -0.1328 +61905TIP3 H197322 6.676 0.928 21.673 0.1504 -1.2799 -0.9772 +61905TIP3 H297323 6.823 0.917 21.641 0.7177 0.7511 0.6630 +61906TIP3 OH297324 9.073 5.041 9.157 0.4570 -0.0568 -0.2967 +61906TIP3 H197325 9.115 5.127 9.161 -1.9351 1.2911 -1.2336 +61906TIP3 H297326 9.076 5.008 9.246 -0.1783 1.8919 0.5053 +61907TIP3 OH297327 11.583 2.779 20.716 0.1602 0.3618 0.2615 +61907TIP3 H197328 11.655 2.766 20.778 -0.0037 -1.2607 0.1517 +61907TIP3 H297329 11.528 2.847 20.757 1.0758 0.7195 0.9368 +61908TIP3 OH297330 7.512 2.020 9.752 0.0921 -0.2310 -0.1099 +61908TIP3 H197331 7.557 2.079 9.691 0.4391 0.3443 0.6756 +61908TIP3 H297332 7.419 2.032 9.733 0.2012 -0.2715 -0.7048 +61909TIP3 OH297333 6.283 3.558 12.603 -0.4544 0.3553 0.3242 +61909TIP3 H197334 6.347 3.495 12.572 0.3749 0.6190 1.4288 +61909TIP3 H297335 6.245 3.518 12.681 -2.3398 -0.2031 -0.7959 +61910TIP3 OH297336 5.133 4.161 13.615 0.1854 -0.0245 -0.0474 +61910TIP3 H197337 5.225 4.160 13.588 0.9900 0.4959 2.4105 +61910TIP3 H297338 5.121 4.248 13.655 -0.9514 -0.6188 0.9601 +61911TIP3 OH297339 4.622 5.331 12.061 -0.6198 -0.2724 -0.6555 +61911TIP3 H197340 4.606 5.426 12.063 0.9499 0.0213 -0.9273 +61911TIP3 H297341 4.709 5.321 12.099 -0.8880 -1.6430 -0.3845 +61912TIP3 OH297342 0.110 1.945 9.496 0.0268 -0.3935 -0.0118 +61912TIP3 H197343 0.023 1.969 9.465 -0.4026 0.9072 1.9772 +61912TIP3 H297344 0.136 1.871 9.441 -1.8724 -0.1418 -1.3451 +61913TIP3 OH297345 2.057 10.335 11.812 -0.0020 -0.1149 -0.1852 +61913TIP3 H197346 1.978 10.386 11.829 1.5400 1.8765 1.6518 +61913TIP3 H297347 2.108 10.387 11.751 0.4905 -0.6982 -0.2901 +61914TIP3 OH297348 7.842 2.247 11.330 -0.4341 -0.0164 -0.1622 +61914TIP3 H197349 7.876 2.177 11.386 0.6977 -0.6715 -1.5927 +61914TIP3 H297350 7.753 2.220 11.308 -0.7242 0.0236 0.9341 +61915TIP3 OH297351 4.140 5.624 9.778 -0.4767 -0.2248 -0.4141 +61915TIP3 H197352 4.177 5.547 9.822 1.7194 0.9188 -0.1051 +61915TIP3 H297353 4.069 5.653 9.836 -0.4006 -1.1741 0.1852 +61916TIP3 OH297354 1.142 10.064 13.321 -0.1691 -0.0795 -0.0541 +61916TIP3 H197355 1.222 10.106 13.289 -0.3594 -0.6401 -1.3185 +61916TIP3 H297356 1.150 10.066 13.417 1.2921 -0.0225 -0.1615 +61917TIP3 OH297357 6.025 10.118 13.812 0.2571 0.3522 0.3687 +61917TIP3 H197358 6.036 10.032 13.771 -1.0499 0.3215 0.0480 +61917TIP3 H297359 6.022 10.179 13.738 0.2541 0.5706 0.5510 +61918TIP3 OH297360 3.338 7.537 11.403 0.4847 0.0484 -0.3002 +61918TIP3 H197361 3.371 7.579 11.324 0.7124 -1.2022 -0.9033 +61918TIP3 H297362 3.310 7.609 11.459 1.5795 1.0187 -0.9587 +61919TIP3 OH297363 9.361 1.718 14.215 -0.0147 -0.1305 0.0567 +61919TIP3 H197364 9.314 1.690 14.294 -0.4919 -1.4972 -0.6742 +61919TIP3 H297365 9.293 1.756 14.159 -0.1716 -1.5399 -0.7472 +61920TIP3 OH297366 7.094 5.700 12.620 -0.4837 0.1459 0.4090 +61920TIP3 H197367 7.159 5.660 12.562 1.2804 4.6818 -1.1469 +61920TIP3 H297368 7.144 5.722 12.699 -1.2965 -0.2862 1.0545 +61921TIP3 OH297369 6.977 8.005 23.511 0.5846 -0.0556 0.1476 +61921TIP3 H197370 6.986 8.097 23.536 -0.7611 0.4359 -1.0162 +61921TIP3 H297371 7.063 7.981 23.478 0.4936 1.3851 -1.2833 +61922TIP3 OH297372 2.458 8.434 2.422 0.1256 -0.3106 0.3450 +61922TIP3 H197373 2.380 8.403 2.376 0.6997 0.8138 -1.4702 +61922TIP3 H297374 2.438 8.525 2.445 0.5849 -0.2661 0.5821 +61923TIP3 OH297375 6.011 8.156 11.056 0.2161 -0.3352 -0.6804 +61923TIP3 H197376 6.097 8.191 11.075 -0.3651 0.8777 -0.1974 +61923TIP3 H297377 5.979 8.208 10.982 -0.1039 -0.7909 -0.8713 +61924TIP3 OH297378 7.390 10.036 12.701 0.6162 -0.2351 0.2915 +61924TIP3 H197379 7.367 10.062 12.612 -2.6923 1.3679 1.4829 +61924TIP3 H297380 7.485 10.023 12.698 0.8667 1.3631 -3.0563 +61925TIP3 OH297381 7.538 8.156 15.687 0.5484 -0.5834 0.0990 +61925TIP3 H197382 7.540 8.211 15.608 -2.2368 -0.7573 -0.2001 +61925TIP3 H297383 7.605 8.090 15.672 1.6612 0.7368 -1.0551 +61926TIP3 OH297384 9.529 11.493 14.467 -0.2980 -0.5478 -0.0632 +61926TIP3 H197385 9.511 11.446 14.385 2.3832 0.8700 -1.6216 +61926TIP3 H297386 9.455 11.553 14.477 0.3524 0.9175 -2.8588 +61927TIP3 OH297387 4.853 9.890 15.063 -0.5548 -0.0896 -0.0361 +61927TIP3 H197388 4.917 9.846 15.119 -0.8803 0.0099 0.4202 +61927TIP3 H297389 4.824 9.821 15.002 -0.9677 -0.4894 0.5929 +61928TIP3 OH297390 0.950 5.295 7.708 0.0398 -0.0717 0.3439 +61928TIP3 H197391 0.906 5.353 7.645 -0.0054 -2.1958 -1.7162 +61928TIP3 H297392 0.915 5.208 7.689 1.6729 -1.1292 1.8560 +61929TIP3 OH297393 11.003 0.268 9.018 -0.2392 -0.1294 -0.1658 +61929TIP3 H197394 11.019 0.174 9.019 -0.3062 -0.1644 1.7859 +61929TIP3 H297395 11.039 0.299 9.101 0.8085 1.7659 -1.2569 +61930TIP3 OH297396 2.809 0.539 9.656 0.1247 0.6983 -0.1816 +61930TIP3 H197397 2.723 0.581 9.660 -0.6986 -0.9755 0.4624 +61930TIP3 H297398 2.871 0.612 9.649 -1.1862 2.0731 1.6142 +61931TIP3 OH297399 10.202 10.217 15.649 0.4108 -0.1443 -0.8511 +61931TIP3 H197400 10.145 10.292 15.632 -1.7458 -1.9595 -2.2269 +61931TIP3 H297401 10.230 10.188 15.562 1.7045 -0.6141 -0.3034 +61932TIP3 OH297402 6.018 5.040 22.908 0.6641 0.0070 -0.0397 +61932TIP3 H197403 6.046 5.094 22.982 0.2847 1.0799 -0.6540 +61932TIP3 H297404 6.035 4.950 22.936 2.2607 0.4841 0.6166 +61933TIP3 OH297405 2.322 0.187 0.536 -0.2684 -0.4173 -0.1229 +61933TIP3 H197406 2.402 0.205 0.487 -0.5320 -0.8595 -0.7445 +61933TIP3 H297407 2.324 0.092 0.550 -0.5142 -0.3812 0.1518 +61934TIP3 OH297408 9.803 6.345 8.274 -0.3727 -0.3922 0.0142 +61934TIP3 H197409 9.846 6.323 8.192 0.6911 0.5297 0.2970 +61934TIP3 H297410 9.723 6.390 8.248 0.0842 0.1310 -0.5381 +61935TIP3 OH297411 3.068 1.974 11.034 0.1796 0.2377 -0.7977 +61935TIP3 H197412 2.993 1.952 10.978 -0.5986 3.0754 -1.0778 +61935TIP3 H297413 3.035 1.965 11.123 0.3101 -0.8892 -0.8522 +61936TIP3 OH297414 1.034 6.849 11.574 -0.1238 -0.0722 -0.4832 +61936TIP3 H197415 1.022 6.758 11.601 4.0407 -0.0828 2.2521 +61936TIP3 H297416 1.106 6.846 11.512 -1.1417 1.2910 -1.8095 +61937TIP3 OH297417 3.494 8.437 9.799 -0.0643 -0.6825 -0.1842 +61937TIP3 H197418 3.464 8.502 9.736 0.3298 -0.6710 -0.3588 +61937TIP3 H297419 3.443 8.359 9.779 -0.4402 -0.4720 -0.0618 +61938TIP3 OH297420 9.007 10.820 23.054 -1.0967 -0.2153 -0.1180 +61938TIP3 H197421 8.972 10.858 22.974 0.7955 -0.3834 -1.0932 +61938TIP3 H297422 8.942 10.840 23.121 -4.2675 -2.6834 -2.1815 +61939TIP3 OH297423 8.064 0.209 14.968 -0.4812 0.3100 -0.0856 +61939TIP3 H197424 7.984 0.252 14.938 -1.0788 -0.7048 0.0262 +61939TIP3 H297425 8.079 0.140 14.904 0.3303 0.4992 -0.1171 +61940TIP3 OH297426 2.905 4.352 15.095 -0.6907 -0.0653 -0.6416 +61940TIP3 H197427 2.844 4.425 15.095 -0.5614 0.0440 -0.8953 +61940TIP3 H297428 2.907 4.323 15.186 0.8422 1.5633 -0.1108 +61941TIP3 OH297429 0.394 5.256 9.430 0.1872 0.2661 -0.1549 +61941TIP3 H197430 0.339 5.311 9.485 2.2739 0.9718 1.3697 +61941TIP3 H297431 0.379 5.288 9.341 0.2322 2.3664 0.5400 +61942TIP3 OH297432 10.474 2.764 9.184 -0.5958 -0.2792 0.0004 +61942TIP3 H197433 10.414 2.759 9.109 1.3841 0.8498 -1.7947 +61942TIP3 H297434 10.417 2.763 9.261 -2.7745 -0.9389 -1.5146 +61943TIP3 OH297435 1.284 9.528 9.863 -0.1581 0.3619 0.3069 +61943TIP3 H197436 1.199 9.545 9.821 0.3178 -0.9075 -1.2668 +61943TIP3 H297437 1.261 9.491 9.948 -1.1829 0.6529 0.1757 +61944TIP3 OH297438 9.356 2.067 12.598 0.1150 0.6790 0.0285 +61944TIP3 H197439 9.368 2.127 12.524 1.1426 -0.8372 -1.0855 +61944TIP3 H297440 9.268 2.031 12.586 0.0511 0.8778 -0.1133 +61945TIP3 OH297441 5.305 10.015 16.008 0.5443 0.0367 -0.2547 +61945TIP3 H197442 5.286 10.084 16.071 1.2317 -1.1335 1.2874 +61945TIP3 H297443 5.238 9.949 16.024 0.8162 -0.3436 -0.6552 +61946TIP3 OH297444 7.564 9.511 13.963 -0.4618 0.0836 0.1511 +61946TIP3 H197445 7.644 9.466 13.990 -2.0577 -1.1818 3.2808 +61946TIP3 H297446 7.592 9.601 13.945 1.8854 -0.7228 -0.6369 +61947TIP3 OH297447 1.056 6.140 13.986 0.1677 0.3435 -0.4117 +61947TIP3 H197448 1.066 6.190 14.067 0.4373 0.3664 -0.4583 +61947TIP3 H297449 1.146 6.118 13.960 0.1557 1.1554 -1.2099 +61948TIP3 OH297450 7.453 4.970 1.173 -0.6188 -0.4292 0.4661 +61948TIP3 H197451 7.461 4.942 1.265 0.3515 0.2107 0.5940 +61948TIP3 H297452 7.430 5.062 1.178 2.0143 0.3265 0.1314 +61949TIP3 OH297453 7.388 0.665 13.128 0.1735 0.1337 0.9237 +61949TIP3 H197454 7.292 0.668 13.126 0.1902 1.1145 1.2881 +61949TIP3 H297455 7.408 0.572 13.118 -0.7980 -0.0299 0.2676 +61950TIP3 OH297456 5.251 6.757 8.713 -0.0253 0.2933 0.2444 +61950TIP3 H197457 5.301 6.817 8.769 -2.6463 0.4119 2.7237 +61950TIP3 H297458 5.266 6.789 8.624 0.1834 3.5154 1.3114 +61951TIP3 OH297459 1.309 10.213 8.872 -0.4083 0.2059 -0.2964 +61951TIP3 H197460 1.235 10.152 8.880 -2.7311 2.9276 0.9944 +61951TIP3 H297461 1.294 10.259 8.789 0.2930 0.2395 -0.4082 +61952TIP3 OH297462 10.360 10.960 13.594 0.2403 -0.2492 0.1884 +61952TIP3 H197463 10.277 10.936 13.553 -0.9349 1.8624 1.1630 +61952TIP3 H297464 10.408 10.877 13.601 -1.0958 -1.2767 -1.8372 +61953TIP3 OH297465 3.776 4.061 10.949 -0.0376 0.1896 -0.0370 +61953TIP3 H197466 3.831 4.022 11.017 -0.8239 -1.0330 -0.0682 +61953TIP3 H297467 3.838 4.092 10.883 0.6489 -0.7885 0.1215 +61954TIP3 OH297468 10.675 10.495 7.702 -0.8944 -0.4628 -0.3179 +61954TIP3 H197469 10.657 10.401 7.693 -0.1889 -0.5697 -0.6295 +61954TIP3 H297470 10.731 10.516 7.627 -1.1425 0.2370 -0.3154 +61955TIP3 OH297471 3.674 6.292 13.413 -0.1007 -0.2953 0.1555 +61955TIP3 H197472 3.647 6.214 13.364 -0.0620 0.5130 -1.2098 +61955TIP3 H297473 3.718 6.346 13.348 0.4217 0.6006 1.2303 +61956TIP3 OH297474 5.150 0.342 10.928 -0.2506 0.4466 0.4522 +61956TIP3 H197475 5.158 0.248 10.944 -0.8561 0.4229 0.6490 +61956TIP3 H297476 5.095 0.373 11.000 -0.4182 0.8745 0.1391 +61957TIP3 OH297477 2.912 7.915 13.791 0.3532 0.2750 -0.0105 +61957TIP3 H197478 2.910 7.916 13.696 -0.2947 1.6600 -0.0141 +61957TIP3 H297479 3.002 7.938 13.814 1.0738 -2.0812 -0.2422 +61958TIP3 OH297480 9.240 9.056 11.401 0.3275 -0.7654 0.0529 +61958TIP3 H197481 9.266 9.076 11.491 -0.8734 0.2876 0.1970 +61958TIP3 H297482 9.152 9.091 11.393 0.4584 -0.7264 -1.5887 +61959TIP3 OH297483 9.053 9.933 16.440 0.4176 -0.1327 -0.4811 +61959TIP3 H197484 9.003 10.013 16.451 -1.2770 -0.9555 -1.7382 +61959TIP3 H297485 9.070 9.902 16.529 -0.4209 0.7205 -0.0100 +61960TIP3 OH297486 1.397 8.228 16.029 0.1787 0.7734 0.3238 +61960TIP3 H197487 1.380 8.148 15.980 2.2136 1.4839 -1.7865 +61960TIP3 H297488 1.311 8.257 16.060 -1.0413 -0.5140 -1.6570 +61961TIP3 OH297489 9.304 11.040 9.687 -0.2505 0.3630 -0.6790 +61961TIP3 H197490 9.321 10.962 9.634 -1.8594 -1.1987 0.9519 +61961TIP3 H297491 9.210 11.036 9.704 -0.1401 2.0234 0.4622 +61962TIP3 OH297492 1.118 1.416 15.151 -0.2988 -0.1401 -0.2332 +61962TIP3 H197493 1.099 1.366 15.231 -0.5181 -1.0084 -0.8170 +61962TIP3 H297494 1.157 1.353 15.091 1.7282 0.9431 -0.1452 +61963TIP3 OH297495 3.786 11.556 12.637 -0.2719 -0.6979 0.2788 +61963TIP3 H197496 3.734 11.506 12.700 -3.0282 -1.2636 -2.2313 +61963TIP3 H297497 3.828 11.625 12.689 -1.1795 -2.0100 2.8968 +61964TIP3 OH297498 5.367 3.817 14.965 1.0755 -0.4031 0.2104 +61964TIP3 H197499 5.334 3.819 15.055 -0.2411 -1.0046 -0.2295 +61964TIP3 H297500 5.290 3.796 14.912 1.4232 1.7964 -1.2751 +61965TIP3 OH297501 11.251 4.775 8.718 -0.3335 0.1643 -0.0379 +61965TIP3 H197502 11.271 4.727 8.798 -0.0960 -0.1929 -0.3103 +61965TIP3 H297503 11.298 4.858 8.727 -1.2902 0.6463 0.7403 +61966TIP3 OH297504 11.552 2.137 10.999 -0.2756 0.6096 -0.4302 +61966TIP3 H197505 11.629 2.152 11.054 -1.2106 -0.3202 1.1787 +61966TIP3 H297506 11.521 2.050 11.023 -1.2497 0.5387 -1.8142 +61967TIP3 OH297507 3.727 7.053 9.611 0.0516 0.3758 -0.5096 +61967TIP3 H197508 3.698 6.976 9.660 1.2919 0.7958 0.9320 +61967TIP3 H297509 3.785 7.018 9.544 1.0090 0.0787 0.4545 +61968TIP3 OH297510 7.978 1.704 10.015 -0.4293 -0.2760 -0.5245 +61968TIP3 H197511 7.963 1.654 10.095 -0.3230 -0.6832 -0.7560 +61968TIP3 H297512 7.933 1.788 10.030 -0.6384 -0.4539 -0.1489 +61969TIP3 OH297513 5.731 8.977 22.017 -0.1347 0.3306 -0.1285 +61969TIP3 H197514 5.762 8.886 22.016 0.7504 0.6285 -0.5208 +61969TIP3 H297515 5.794 9.023 22.072 -0.2224 0.8262 -0.4370 +61970TIP3 OH297516 5.633 4.960 11.693 0.1424 0.1108 -0.1112 +61970TIP3 H197517 5.616 5.004 11.610 0.1239 1.4321 0.5573 +61970TIP3 H297518 5.633 5.031 11.758 1.2198 -0.7510 0.8673 +61971TIP3 OH297519 4.172 4.041 13.923 -0.2446 -0.0003 -0.3363 +61971TIP3 H197520 4.194 4.127 13.958 0.3276 0.1804 -1.1152 +61971TIP3 H297521 4.162 4.055 13.829 0.5049 -0.8994 -0.5694 +61972TIP3 OH297522 2.443 2.956 12.234 -0.1815 0.0725 0.0361 +61972TIP3 H197523 2.522 2.922 12.276 0.6509 0.4582 -1.1452 +61972TIP3 H297524 2.453 3.051 12.237 -1.2704 0.1706 1.0750 +61973TIP3 OH297525 11.318 0.364 12.655 0.0707 -0.0782 -0.6861 +61973TIP3 H197526 11.348 0.281 12.693 -0.3753 -0.3605 -0.9416 +61973TIP3 H297527 11.290 0.341 12.566 -2.2510 -0.1097 -0.0005 +61974TIP3 OH297528 10.245 5.125 21.894 -0.3679 -0.0812 0.1482 +61974TIP3 H197529 10.183 5.092 21.829 1.2405 0.5945 -1.8494 +61974TIP3 H297530 10.300 5.050 21.916 1.0322 0.3454 -1.6869 +61975TIP3 OH297531 5.522 10.839 9.206 0.2648 -0.1318 0.1976 +61975TIP3 H197532 5.500 10.913 9.150 0.6135 0.1771 0.4690 +61975TIP3 H297533 5.490 10.863 9.293 1.7290 0.3716 0.6253 +61976TIP3 OH297534 8.609 1.174 1.008 -0.3299 -0.4902 0.2252 +61976TIP3 H197535 8.688 1.136 0.970 -1.2704 -1.2931 -1.0078 +61976TIP3 H297536 8.639 1.254 1.052 1.1427 -0.7564 -0.2663 +61977TIP3 OH297537 3.549 1.208 14.230 -0.1347 -0.2023 0.1737 +61977TIP3 H197538 3.611 1.180 14.163 -0.4294 0.0229 -0.1951 +61977TIP3 H297539 3.600 1.208 14.311 -0.1848 -2.0621 0.2463 +61978TIP3 OH297540 9.778 2.069 8.525 -0.4531 0.2191 -0.8819 +61978TIP3 H197541 9.817 2.155 8.538 0.5968 -0.4884 1.1947 +61978TIP3 H297542 9.852 2.012 8.501 -0.7720 -0.4748 -0.2675 +61979TIP3 OH297543 4.839 8.091 8.917 -0.3923 -0.1539 0.3420 +61979TIP3 H197544 4.862 8.168 8.865 1.2677 0.5661 2.0209 +61979TIP3 H297545 4.769 8.122 8.976 1.4495 0.6778 2.2199 +61980TIP3 OH297546 9.942 6.814 20.264 -0.1842 0.3461 0.0442 +61980TIP3 H197547 10.029 6.817 20.303 0.4563 1.4530 -1.3512 +61980TIP3 H297548 9.896 6.744 20.311 1.3344 -0.0258 1.0369 +61981TIP3 OH297549 8.340 2.491 15.728 -0.2781 0.0648 0.5358 +61981TIP3 H197550 8.276 2.562 15.717 0.3403 0.4305 -0.9958 +61981TIP3 H297551 8.425 2.535 15.725 0.0908 -0.6388 0.5908 +61982TIP3 OH297552 6.277 11.310 8.797 0.2187 0.2572 -0.2784 +61982TIP3 H197553 6.295 11.383 8.737 -0.9774 -0.3423 -1.4303 +61982TIP3 H297554 6.340 11.242 8.773 0.5910 0.4955 0.0248 +61983TIP3 OH297555 2.495 6.931 9.963 -0.1022 0.2477 -0.4724 +61983TIP3 H197556 2.423 6.944 9.902 -0.0652 0.6485 -0.4295 +61983TIP3 H297557 2.571 6.971 9.920 -0.1393 0.7992 -0.0363 +61984TIP3 OH297558 4.918 2.843 13.070 -0.0769 -0.1139 0.5240 +61984TIP3 H197559 4.879 2.928 13.089 1.5083 0.8835 -0.4359 +61984TIP3 H297560 4.855 2.779 13.104 -2.8404 1.3450 -1.4729 +61985TIP3 OH297561 7.130 7.031 15.036 0.4233 0.6955 0.6373 +61985TIP3 H197562 7.115 7.125 15.024 -1.7374 0.3347 0.2144 +61985TIP3 H297563 7.063 7.004 15.099 0.0030 -0.8339 -0.4086 +61986TIP3 OH297564 1.499 7.893 15.235 0.3532 -0.1104 -0.8020 +61986TIP3 H197565 1.537 7.956 15.297 -3.1061 2.6994 -1.1806 +61986TIP3 H297566 1.459 7.826 15.291 -1.0158 1.3310 0.0502 +61987TIP3 OH297567 3.430 1.172 12.580 -0.3115 0.1793 -0.3165 +61987TIP3 H197568 3.518 1.172 12.542 0.3148 -2.1558 0.9776 +61987TIP3 H297569 3.373 1.140 12.510 0.0082 0.7216 -0.8333 +61988TIP3 OH297570 0.098 5.100 7.988 0.1064 -0.1235 0.2228 +61988TIP3 H197571 0.055 5.116 8.072 -2.3733 -0.4148 -0.9032 +61988TIP3 H297572 0.035 5.130 7.923 1.4412 -1.0301 -1.5736 +61989TIP3 OH297573 6.745 4.527 12.486 0.3548 -0.3673 0.5265 +61989TIP3 H197574 6.745 4.438 12.521 0.7973 -0.8478 -0.6544 +61989TIP3 H297575 6.675 4.527 12.421 1.0488 -0.1670 -0.2315 +61990TIP3 OH297576 5.068 11.020 16.912 0.1405 0.5660 -0.1626 +61990TIP3 H197577 5.075 10.926 16.926 2.2021 0.6780 -0.1203 +61990TIP3 H297578 4.986 11.032 16.865 -1.6046 -0.9252 2.2972 +61991TIP3 OH297579 1.192 10.036 13.584 -0.3158 -0.0918 0.6384 +61991TIP3 H197580 1.203 9.957 13.636 -1.5872 0.6719 2.1627 +61991TIP3 H297581 1.125 10.086 13.630 0.4572 1.8890 -0.2557 +61992TIP3 OH297582 4.374 8.941 7.663 0.5610 0.6287 -0.6198 +61992TIP3 H197583 4.303 8.951 7.599 0.2979 1.2989 -0.2368 +61992TIP3 H297584 4.410 8.854 7.645 0.7807 0.9631 -1.9614 +61993TIP3 OH297585 9.290 8.492 12.550 0.2791 -0.2826 -0.1661 +61993TIP3 H197586 9.296 8.396 12.553 0.8850 -0.2242 2.0931 +61993TIP3 H297587 9.381 8.522 12.553 0.1029 0.3802 -1.0610 +61994TIP3 OH297588 7.053 3.499 8.866 0.3337 0.1358 0.4928 +61994TIP3 H197589 7.032 3.506 8.959 1.1751 0.9231 0.6422 +61994TIP3 H297590 7.130 3.442 8.862 1.4461 1.5609 0.4882 +61995TIP3 OH297591 7.037 1.908 15.569 0.1968 0.3011 0.1304 +61995TIP3 H197592 7.004 1.856 15.496 -0.2513 1.2316 -0.3493 +61995TIP3 H297593 7.023 1.853 15.646 -0.5642 -0.1539 -0.3205 +61996TIP3 OH297594 2.540 6.873 10.615 -0.5667 -0.0594 -0.6004 +61996TIP3 H197595 2.476 6.867 10.686 0.2117 -2.1950 0.0090 +61996TIP3 H297596 2.495 6.837 10.539 -0.0832 -1.7774 -0.1168 +61997TIP3 OH297597 0.124 6.547 8.331 -0.5133 0.2181 -0.3463 +61997TIP3 H197598 0.035 6.512 8.335 -0.4850 0.2287 0.5064 +61997TIP3 H297599 0.160 6.531 8.419 0.4054 -0.0048 -0.7516 +61998TIP3 OH297600 10.579 8.174 16.278 0.0783 -0.1403 -0.0672 +61998TIP3 H197601 10.557 8.187 16.370 -0.7897 2.3708 -0.5357 +61998TIP3 H297602 10.620 8.256 16.251 1.0242 -1.0999 -1.7592 +61999TIP3 OH297603 3.739 5.555 15.728 -0.5300 0.4670 -0.5807 +61999TIP3 H197604 3.712 5.498 15.656 -0.4194 -2.8207 1.8029 +61999TIP3 H297605 3.663 5.560 15.785 0.1876 0.8709 0.3680 +62000TIP3 OH297606 2.754 8.807 8.139 -0.0469 -0.2678 -0.3595 +62000TIP3 H197607 2.828 8.762 8.181 0.1220 -1.1670 -1.5613 +62000TIP3 H297608 2.708 8.850 8.211 1.9956 0.8638 0.3570 +62001TIP3 OH297609 1.945 6.225 9.018 0.0746 -0.0383 -0.1992 +62001TIP3 H197610 1.953 6.273 8.936 0.9515 -1.0002 -0.7079 +62001TIP3 H297611 1.886 6.152 8.998 -1.1582 0.7162 0.5344 +62002TIP3 OH297612 3.557 11.589 9.664 -0.1359 0.2812 0.3773 +62002TIP3 H197613 3.479 11.627 9.625 -0.2057 0.2435 0.4809 +62002TIP3 H297614 3.525 11.529 9.731 -0.0113 0.7783 0.8997 +62003TIP3 OH297615 7.739 9.464 8.740 -0.0245 -0.5917 0.9115 +62003TIP3 H197616 7.655 9.445 8.781 -0.6346 0.2515 0.0956 +62003TIP3 H297617 7.723 9.452 8.646 0.9968 -1.2274 0.7991 +62004TIP3 OH297618 4.803 1.426 14.374 -0.2041 0.1089 -0.3567 +62004TIP3 H197619 4.842 1.476 14.301 0.5239 -0.1339 -0.1386 +62004TIP3 H297620 4.718 1.399 14.341 0.6750 -1.2282 -1.6914 +62005TIP3 OH297621 7.123 11.264 11.590 -0.1370 -0.3034 0.2454 +62005TIP3 H197622 7.157 11.238 11.676 -0.5596 -2.2472 -0.1368 +62005TIP3 H297623 7.201 11.268 11.534 -0.2338 -2.6460 -0.1209 +62006TIP3 OH297624 3.021 0.521 14.005 -0.7385 0.3051 -0.5960 +62006TIP3 H197625 3.000 0.577 13.930 -1.3099 -1.8004 -2.0984 +62006TIP3 H297626 2.964 0.445 13.995 0.7108 -1.0342 0.7725 +62007TIP3 OH297627 2.423 11.531 2.213 0.3046 0.0914 0.3738 +62007TIP3 H197628 2.476 11.555 2.137 -0.7978 0.4329 -0.3065 +62007TIP3 H297629 2.465 11.575 2.286 0.3097 1.3035 -0.3278 +62008TIP3 OH297630 6.128 9.207 10.629 -0.7197 -0.1018 -0.7610 +62008TIP3 H197631 6.202 9.203 10.689 -1.6981 -1.4586 0.4291 +62008TIP3 H297632 6.066 9.267 10.672 -1.9508 -2.0201 0.3071 +62009TIP3 OH297633 10.150 1.127 0.871 -0.2160 -0.4562 0.1311 +62009TIP3 H197634 10.215 1.194 0.893 -1.4413 0.8010 0.0000 +62009TIP3 H297635 10.107 1.159 0.792 -0.9197 -1.3393 0.1378 +62010TIP3 OH297636 1.117 11.440 11.166 -0.4432 -0.1026 -0.7620 +62010TIP3 H197637 1.028 11.471 11.153 -0.9055 -1.0806 -0.0655 +62010TIP3 H297638 1.161 11.512 11.211 -0.8302 0.4480 -1.2583 +62011TIP3 OH297639 0.544 8.061 12.214 0.1115 -0.2019 0.6730 +62011TIP3 H197640 0.567 8.051 12.122 0.8944 0.0204 0.8332 +62011TIP3 H297641 0.584 7.985 12.257 0.2992 0.0271 0.9143 +62012TIP3 OH297642 9.990 9.295 20.932 0.0204 0.1427 -0.0503 +62012TIP3 H197643 9.899 9.323 20.932 0.5232 2.0734 -2.2098 +62012TIP3 H297644 9.986 9.200 20.919 -1.7317 0.6129 -4.3931 +62013TIP3 OH297645 11.216 11.146 14.087 0.0576 -0.0873 0.6647 +62013TIP3 H197646 11.224 11.068 14.143 0.1024 0.2421 1.1271 +62013TIP3 H297647 11.305 11.161 14.055 -0.2704 -1.3093 -0.9400 +62014TIP3 OH297648 4.317 0.760 12.425 0.5717 0.0283 0.6810 +62014TIP3 H197649 4.360 0.833 12.381 -1.2468 0.2762 -0.8311 +62014TIP3 H297650 4.386 0.717 12.476 2.2049 1.2947 -0.3960 +62015TIP3 OH297651 2.145 4.005 13.576 -0.2883 -0.4215 -0.4969 +62015TIP3 H197652 2.129 3.960 13.659 0.3885 -0.3843 -0.3370 +62015TIP3 H297653 2.078 4.073 13.572 1.1570 1.2371 1.2513 +62016TIP3 OH297654 5.201 5.663 9.392 -0.6564 0.2970 0.5830 +62016TIP3 H197655 5.182 5.643 9.484 -0.9658 1.9173 0.8991 +62016TIP3 H297656 5.291 5.634 9.379 -0.1230 1.2938 1.8106 +62017TIP3 OH297657 5.975 11.527 15.952 0.0224 0.1970 -0.6247 +62017TIP3 H197658 5.955 11.588 16.023 -0.7310 0.5098 -1.0843 +62017TIP3 H297659 5.893 11.521 15.903 0.7552 0.6651 -1.9660 +62018TIP3 OH297660 3.949 10.301 1.788 0.4802 -0.0631 0.0119 +62018TIP3 H197661 3.981 10.211 1.790 -1.0552 -0.6345 2.0132 +62018TIP3 H297662 3.867 10.296 1.739 -0.3611 -0.0723 1.3731 +62019TIP3 OH297663 7.739 11.159 9.845 0.1646 0.1011 0.0893 +62019TIP3 H197664 7.774 11.207 9.920 -1.0400 0.9084 0.1605 +62019TIP3 H297665 7.742 11.222 9.773 -1.7056 0.4133 0.2506 +62020TIP3 OH297666 9.290 9.937 8.991 -0.2967 -0.5489 -0.0492 +62020TIP3 H197667 9.280 10.026 9.023 -0.2286 -1.1537 1.7758 +62020TIP3 H297668 9.340 9.892 9.060 -1.2295 -2.2480 -0.4134 +62021TIP3 OH297669 10.774 9.976 9.446 0.0149 0.3133 -0.1745 +62021TIP3 H197670 10.817 10.057 9.474 2.1255 -0.3960 -1.1669 +62021TIP3 H297671 10.702 9.964 9.509 0.5984 2.1276 0.9191 +62022TIP3 OH297672 0.945 11.199 20.523 -0.2322 0.2705 -0.0744 +62022TIP3 H197673 0.960 11.117 20.570 1.8656 0.0819 -0.9441 +62022TIP3 H297674 0.857 11.192 20.488 -0.9890 -0.5719 1.8402 +62023TIP3 OH297675 11.671 9.525 22.537 -0.7461 -0.3827 0.3179 +62023TIP3 H197676 11.765 9.526 22.554 -0.8026 0.6086 0.6144 +62023TIP3 H297677 11.657 9.443 22.491 0.5685 0.2619 -1.3615 +62024TIP3 OH297678 5.199 11.055 2.066 -0.5105 0.3169 0.0123 +62024TIP3 H197679 5.174 10.963 2.067 0.2534 0.1017 0.2315 +62024TIP3 H297680 5.292 11.055 2.041 -0.4565 1.0122 0.1699 +62025TIP3 OH297681 11.195 7.436 22.457 -0.5156 -0.5042 -0.1352 +62025TIP3 H197682 11.286 7.409 22.453 0.0726 1.4655 -1.7537 +62025TIP3 H297683 11.176 7.442 22.551 0.3115 -2.9646 0.2405 +62026TIP3 OH297684 4.754 9.707 14.548 0.0191 0.0618 -0.5383 +62026TIP3 H197685 4.693 9.660 14.605 -0.9050 0.5984 -1.0542 +62026TIP3 H297686 4.841 9.682 14.580 -0.3968 -2.3591 -1.1091 +62027TIP3 OH297687 8.222 8.390 14.904 0.6138 0.2360 -0.6460 +62027TIP3 H197688 8.203 8.361 14.815 0.7792 -0.6655 -0.3973 +62027TIP3 H297689 8.305 8.437 14.896 0.6413 0.1393 -0.9669 +62028TIP3 OH297690 7.076 8.301 8.026 0.0999 -0.0140 -0.3815 +62028TIP3 H197691 7.027 8.265 7.952 -0.0883 1.3057 -0.9321 +62028TIP3 H297692 7.167 8.295 7.999 0.1663 -1.1695 0.0474 +62029TIP3 OH297693 3.451 7.804 10.381 0.4090 0.4632 0.3186 +62029TIP3 H197694 3.456 7.781 10.288 -2.3921 -1.0150 0.3964 +62029TIP3 H297695 3.390 7.878 10.384 2.2278 1.9937 0.8487 +62030TIP3 OH297696 1.949 2.840 14.692 0.3330 0.2270 -0.6479 +62030TIP3 H197697 2.037 2.848 14.657 0.4728 0.3750 -0.2590 +62030TIP3 H297698 1.934 2.745 14.698 0.5572 0.2012 -0.4826 +62031TIP3 OH297699 0.206 6.403 2.448 0.0989 -1.0598 -0.3740 +62031TIP3 H197700 0.213 6.364 2.535 -1.4754 -0.1644 0.2020 +62031TIP3 H297701 0.137 6.469 2.458 0.4166 -0.4374 -2.1214 +62032TIP3 OH297702 10.165 8.189 13.354 0.1451 0.5828 0.1625 +62032TIP3 H197703 10.229 8.156 13.416 1.4116 0.3582 -1.2002 +62032TIP3 H297704 10.149 8.116 13.294 0.0233 1.2043 -0.5851 +62033TIP3 OH297705 8.525 9.458 2.372 0.7156 -0.1607 0.1077 +62033TIP3 H197706 8.573 9.538 2.350 0.3860 0.1297 0.4490 +62033TIP3 H297707 8.548 9.440 2.463 1.1257 -0.6924 -0.0998 +62034TIP3 OH297708 4.267 11.601 10.424 -0.2827 -0.2968 0.2326 +62034TIP3 H197709 4.284 11.597 10.518 -0.1573 -0.4699 0.2040 +62034TIP3 H297710 4.172 11.593 10.416 -0.3368 0.1943 0.3690 +62035TIP3 OH297711 8.343 9.002 11.693 0.0815 0.0130 -0.4914 +62035TIP3 H197712 8.369 9.083 11.649 0.2818 -0.2776 -0.9168 +62035TIP3 H297713 8.421 8.975 11.742 0.6716 -0.9415 -1.8911 +62036TIP3 OH297714 10.718 10.387 10.250 -0.0102 0.1476 0.3980 +62036TIP3 H197715 10.683 10.378 10.339 -1.1142 -0.8282 -0.1171 +62036TIP3 H297716 10.678 10.467 10.216 -1.4356 -0.7065 -0.0163 +62037TIP3 OH297717 6.391 6.606 14.701 -0.5763 0.5467 0.5386 +62037TIP3 H197718 6.432 6.551 14.769 -0.8563 -0.3926 -0.0308 +62037TIP3 H297719 6.427 6.573 14.619 0.2971 2.1399 0.2376 +62038TIP3 OH297720 4.831 11.344 9.126 0.0948 -0.6191 -0.0362 +62038TIP3 H197721 4.888 11.421 9.130 -0.2436 -0.2352 -1.7431 +62038TIP3 H297722 4.790 11.340 9.212 0.8494 0.5288 0.4080 +62039TIP3 OH297723 5.249 2.864 22.084 -0.1428 -0.4596 0.2134 +62039TIP3 H197724 5.184 2.893 22.148 -0.7909 -0.7431 -0.3071 +62039TIP3 H297725 5.201 2.805 22.026 0.8766 -1.6960 0.5702 +62040TIP3 OH297726 0.700 0.194 9.727 0.7852 0.1915 0.4329 +62040TIP3 H197727 0.625 0.253 9.716 0.8250 -0.0119 -1.0745 +62040TIP3 H297728 0.776 0.251 9.730 0.9860 0.2327 -2.5683 +62041TIP3 OH297729 2.887 6.140 9.781 -0.3298 -0.0047 0.7762 +62041TIP3 H197730 2.865 6.177 9.867 0.2084 -0.9007 1.3182 +62041TIP3 H297731 2.911 6.216 9.728 0.3794 0.4762 1.7473 +62042TIP3 OH297732 0.376 0.531 13.040 0.5800 0.0406 0.3398 +62042TIP3 H197733 0.362 0.460 12.977 -2.0590 1.0767 -0.3647 +62042TIP3 H297734 0.317 0.601 13.012 0.4023 1.1380 3.1123 +62043TIP3 OH297735 4.438 6.599 10.774 -0.6368 -0.0143 -0.1653 +62043TIP3 H197736 4.356 6.640 10.750 -0.1268 3.0480 2.6137 +62043TIP3 H297737 4.506 6.660 10.745 0.3957 -0.6215 0.8359 +62044TIP3 OH297738 11.488 6.105 8.358 -0.4210 0.1434 0.8336 +62044TIP3 H197739 11.544 6.121 8.434 0.1433 -0.2709 0.5133 +62044TIP3 H297740 11.493 6.011 8.344 0.3697 0.3471 -0.3790 +62045TIP3 OH297741 1.383 10.775 15.090 -0.0989 -0.2198 0.0760 +62045TIP3 H197742 1.392 10.832 15.166 -1.3494 -1.4917 1.2289 +62045TIP3 H297743 1.333 10.827 15.027 1.7968 1.2153 -0.3563 +62046TIP3 OH297744 8.815 2.145 14.395 0.5984 0.2187 0.1678 +62046TIP3 H197745 8.802 2.064 14.445 -0.8369 1.1900 1.4587 +62046TIP3 H297746 8.754 2.207 14.435 1.1999 1.7538 -1.2263 +62047TIP3 OH297747 7.039 1.518 13.249 0.3094 0.0552 -0.1633 +62047TIP3 H197748 7.013 1.563 13.168 0.7319 1.0336 0.2260 +62047TIP3 H297749 7.133 1.503 13.238 0.9342 2.4219 1.1191 +62048TIP3 OH297750 10.863 9.716 10.325 -0.0282 0.1017 0.7435 +62048TIP3 H197751 10.892 9.633 10.288 -0.9011 -0.1767 0.6669 +62048TIP3 H297752 10.886 9.782 10.259 1.3388 0.0367 1.1202 +62049TIP3 OH297753 11.624 1.530 11.330 -0.2312 0.0654 0.2253 +62049TIP3 H197754 11.626 1.439 11.298 -3.2003 -0.4811 1.2859 +62049TIP3 H297755 11.694 1.534 11.395 1.8339 -0.5636 -1.8306 +62050TIP3 OH297756 4.253 9.248 9.397 0.0671 0.2207 0.0676 +62050TIP3 H197757 4.333 9.196 9.388 -0.7681 -1.3259 1.2845 +62050TIP3 H297758 4.270 9.305 9.472 0.3651 0.5709 -0.2609 +62051TIP3 OH297759 8.823 3.265 9.183 -0.3171 0.1044 0.3696 +62051TIP3 H197760 8.732 3.291 9.170 -0.7100 -0.8531 1.0733 +62051TIP3 H297761 8.838 3.274 9.277 0.1581 -0.2280 0.3333 +62052TIP3 OH297762 2.799 6.273 13.741 -0.3455 -0.1107 -0.7325 +62052TIP3 H197763 2.755 6.348 13.781 0.6616 0.4434 -0.6288 +62052TIP3 H297764 2.768 6.197 13.792 0.7703 0.5514 1.0441 +62053TIP3 OH297765 6.585 7.626 10.308 0.0745 0.3878 0.0417 +62053TIP3 H197766 6.621 7.576 10.381 -1.1134 -0.7239 -0.1147 +62053TIP3 H297767 6.496 7.594 10.297 0.3263 0.2543 -2.1318 +62054TIP3 OH297768 11.338 9.266 13.407 0.3824 0.0969 -0.0935 +62054TIP3 H197769 11.320 9.357 13.431 1.6810 0.1681 0.6571 +62054TIP3 H297770 11.406 9.237 13.468 -2.0082 -2.3234 1.6700 +62055TIP3 OH297771 0.354 1.028 2.089 -0.3811 -0.5226 -0.0239 +62055TIP3 H197772 0.344 1.119 2.119 0.4429 -0.1048 -0.9735 +62055TIP3 H297773 0.274 0.984 2.120 -0.8978 0.5680 0.2524 +62056TIP3 OH297774 8.465 9.875 8.194 0.1548 -0.0332 -0.7607 +62056TIP3 H197775 8.466 9.928 8.274 -0.2770 -0.1272 -0.6869 +62056TIP3 H297776 8.382 9.898 8.151 1.1715 1.3477 -2.1032 +62057TIP3 OH297777 11.438 7.321 22.391 -0.4319 0.1750 0.7191 +62057TIP3 H197778 11.421 7.353 22.302 1.5099 -2.1878 -0.6645 +62057TIP3 H297779 11.436 7.225 22.382 1.1485 -0.1399 2.9291 +62058TIP3 OH297780 4.547 8.459 11.009 -0.0609 -0.3059 0.3347 +62058TIP3 H197781 4.532 8.378 11.058 -0.8401 -0.0191 0.5890 +62058TIP3 H297782 4.489 8.523 11.050 -0.9384 -0.1221 -1.1223 +62059TIP3 OH297783 1.419 9.016 10.978 -0.1446 0.2936 -0.2278 +62059TIP3 H197784 1.336 8.970 10.992 0.5442 -0.4570 1.6891 +62059TIP3 H297785 1.483 8.946 10.966 0.9093 0.6393 2.6514 +62060TIP3 OH297786 2.549 2.786 20.511 0.1031 -0.0281 -0.3895 +62060TIP3 H197787 2.635 2.790 20.469 0.1306 -0.4310 -0.3735 +62060TIP3 H297788 2.487 2.782 20.439 -0.0745 2.5235 -0.4949 +62061TIP3 OH297789 5.762 9.443 10.763 0.3082 -0.7486 0.3338 +62061TIP3 H197790 5.758 9.351 10.791 1.0940 -0.9456 -0.1511 +62061TIP3 H297791 5.830 9.444 10.696 0.1805 0.1629 0.2074 +62062TIP3 OH297792 11.407 5.739 14.401 -0.8468 -0.0951 0.1958 +62062TIP3 H197793 11.458 5.817 14.377 0.4587 -0.8156 0.5085 +62062TIP3 H297794 11.359 5.766 14.480 -1.7265 0.9018 -0.6606 +62063TIP3 OH297795 10.525 4.914 10.137 0.0658 -0.1889 -0.3756 +62063TIP3 H197796 10.468 4.940 10.065 0.7838 -0.5879 -1.1092 +62063TIP3 H297797 10.599 4.869 10.094 0.4759 -0.4879 0.6094 +62064TIP3 OH297798 2.744 6.431 9.458 -0.2142 -0.1025 0.2371 +62064TIP3 H197799 2.676 6.396 9.400 -0.2346 -1.4266 1.0211 +62064TIP3 H297800 2.809 6.468 9.399 -0.2013 -1.4701 -0.6478 +62065TIP3 OH297801 9.031 9.949 12.328 0.1522 0.2220 0.0065 +62065TIP3 H197802 8.978 10.023 12.297 0.3043 -0.1291 -1.1256 +62065TIP3 H297803 9.112 9.955 12.278 0.6792 0.0261 0.8277 +62066TIP3 OH297804 6.033 5.639 10.103 0.3103 -0.1911 -0.3288 +62066TIP3 H197805 5.964 5.573 10.108 1.2596 -1.1004 1.1423 +62066TIP3 H297806 6.009 5.704 10.169 2.4412 -2.1289 2.5654 +62067TIP3 OH297807 7.107 8.307 10.896 0.3477 -0.3839 0.0180 +62067TIP3 H197808 7.026 8.258 10.898 1.0424 -1.5405 0.5577 +62067TIP3 H297809 7.085 8.388 10.850 -0.9235 -1.0016 -0.4980 +62068TIP3 OH297810 10.128 6.698 8.611 -0.1457 0.6086 0.0350 +62068TIP3 H197811 10.208 6.715 8.563 0.6066 -1.7440 0.2808 +62068TIP3 H297812 10.150 6.719 8.702 -0.3399 1.4868 -0.1185 +62069TIP3 OH297813 2.900 4.658 12.823 0.3234 -0.3950 0.4392 +62069TIP3 H197814 2.941 4.737 12.858 -0.3644 0.4347 -0.5726 +62069TIP3 H297815 2.872 4.682 12.735 -0.2683 -1.6466 0.2621 +62070TIP3 OH297816 8.247 5.917 10.355 0.3924 0.3080 0.4654 +62070TIP3 H197817 8.315 5.979 10.382 -0.5890 0.8819 1.7250 +62070TIP3 H297818 8.284 5.872 10.279 2.1454 0.6434 1.0770 +62071TIP3 OH297819 2.989 11.230 9.919 0.1399 0.4483 -0.7524 +62071TIP3 H197820 3.071 11.194 9.886 1.3535 2.4879 -0.1746 +62071TIP3 H297821 2.931 11.154 9.930 1.2327 -0.8277 -3.0726 +62072TIP3 OH297822 2.933 4.680 0.338 0.2094 0.4009 -0.2707 +62072TIP3 H197823 2.963 4.753 0.284 -1.0326 0.6178 -0.7017 +62072TIP3 H297824 2.863 4.639 0.287 1.4288 -1.6264 -0.4191 +62073TIP3 OH297825 5.454 5.007 14.254 -0.5435 -0.2064 0.1842 +62073TIP3 H197826 5.496 4.974 14.174 -2.1068 -1.0335 -0.3345 +62073TIP3 H297827 5.445 5.101 14.239 -1.5617 -0.4586 -1.0114 +62074TIP3 OH297828 0.367 6.641 9.612 0.6438 0.1280 0.5446 +62074TIP3 H197829 0.311 6.694 9.555 1.2077 -1.4762 -1.6107 +62074TIP3 H297830 0.308 6.576 9.650 0.9639 -1.6356 -1.8168 +62075TIP3 OH297831 8.031 11.139 12.124 0.1270 0.7675 0.0838 +62075TIP3 H197832 7.976 11.181 12.190 -1.0148 -0.1426 -0.2531 +62075TIP3 H297833 7.996 11.171 12.040 -0.6624 -0.6627 -0.1750 +62076TIP3 OH297834 3.925 1.328 13.814 -0.6649 -0.2468 0.3840 +62076TIP3 H197835 3.853 1.327 13.752 0.0703 -0.3325 -0.4821 +62076TIP3 H297836 4.000 1.297 13.764 -0.2641 -1.2893 1.5802 +62077TIP3 OH297837 10.631 0.965 0.228 0.0177 -0.1929 -0.1075 +62077TIP3 H197838 10.716 0.947 0.269 0.1960 0.9979 0.0633 +62077TIP3 H297839 10.567 0.934 0.292 0.3057 0.9316 0.7659 +62078TIP3 OH297840 2.156 8.991 11.477 -0.4533 0.0755 -0.2692 +62078TIP3 H197841 2.209 8.977 11.556 -0.4428 -0.1068 -0.3078 +62078TIP3 H297842 2.078 9.037 11.508 -0.8689 -0.7805 -0.0045 +62079TIP3 OH297843 6.685 4.768 14.130 0.0306 0.4375 0.1439 +62079TIP3 H197844 6.591 4.769 14.152 0.1525 0.9206 0.6679 +62079TIP3 H297845 6.701 4.852 14.088 0.8845 1.8440 3.0267 +62080TIP3 OH297846 10.744 4.692 11.696 -0.2598 -0.4437 0.1345 +62080TIP3 H197847 10.692 4.770 11.676 1.4593 0.8576 0.4866 +62080TIP3 H297848 10.769 4.702 11.788 2.1922 0.0333 -0.5017 +62081TIP3 OH297849 6.398 7.983 15.767 0.2721 0.1319 0.2370 +62081TIP3 H197850 6.371 8.065 15.726 -0.0846 -0.1163 -0.0302 +62081TIP3 H297851 6.478 8.005 15.815 0.7055 0.4217 -0.6016 +62082TIP3 OH297852 5.545 9.739 14.321 -0.5097 -0.1484 0.5107 +62082TIP3 H197853 5.459 9.740 14.280 -0.0619 0.4097 -0.4601 +62082TIP3 H297854 5.548 9.820 14.371 0.3255 1.1104 -1.4353 +62083TIP3 OH297855 5.216 8.523 2.992 0.2402 1.0678 -0.1732 +62083TIP3 H197856 5.285 8.459 3.011 -0.8382 -0.4465 -1.1173 +62083TIP3 H297857 5.182 8.496 2.907 -2.9820 0.4102 1.1962 +62084TIP3 OH297858 3.334 11.501 11.578 0.3660 0.0231 -0.1988 +62084TIP3 H197859 3.315 11.594 11.581 -0.2311 -0.0852 -0.5120 +62084TIP3 H297860 3.428 11.496 11.558 0.5201 0.5528 0.3430 +62085TIP3 OH297861 6.107 2.378 22.259 0.5416 0.7765 -0.0637 +62085TIP3 H197862 6.171 2.431 22.210 -1.2869 3.2344 0.0217 +62085TIP3 H297863 6.074 2.436 22.327 0.6469 -1.5372 2.1270 +62086TIP3 OH297864 0.405 6.461 12.782 0.0922 0.0590 0.5831 +62086TIP3 H197865 0.314 6.483 12.763 0.1763 -0.5146 -0.5888 +62086TIP3 H297866 0.403 6.370 12.809 0.4541 -0.3985 -0.8334 +62087TIP3 OH297867 8.882 5.613 15.646 -0.8836 0.2475 -0.4018 +62087TIP3 H197868 8.861 5.686 15.587 0.7673 0.2882 -1.0093 +62087TIP3 H297869 8.881 5.651 15.734 -3.0966 0.2508 -0.3757 +62088TIP3 OH297870 5.482 5.586 13.082 0.5009 -0.2167 0.1207 +62088TIP3 H197871 5.463 5.538 13.002 0.0224 -0.6184 0.4665 +62088TIP3 H297872 5.470 5.521 13.152 2.1303 -0.2209 0.4442 +62089TIP3 OH297873 6.788 4.718 12.078 -0.1149 0.0094 -0.4534 +62089TIP3 H197874 6.781 4.780 12.150 0.0291 1.0389 -1.3126 +62089TIP3 H297875 6.700 4.716 12.039 0.0030 0.0527 -0.7266 +62090TIP3 OH297876 8.955 2.046 1.804 0.2818 0.0344 0.4333 +62090TIP3 H197877 8.896 1.973 1.786 -0.3269 0.7152 -0.4402 +62090TIP3 H297878 8.904 2.124 1.781 0.7811 0.7631 1.7235 +62091TIP3 OH297879 5.965 9.533 12.625 0.4767 0.2580 0.1586 +62091TIP3 H197880 5.893 9.552 12.565 1.9843 2.3663 -1.0891 +62091TIP3 H297881 5.942 9.580 12.705 0.3087 0.6179 -0.1033 +62092TIP3 OH297882 6.643 6.764 15.715 -0.4920 -0.1449 0.4724 +62092TIP3 H197883 6.569 6.727 15.765 0.3313 -0.8623 1.1873 +62092TIP3 H297884 6.720 6.740 15.766 0.1929 1.2887 0.1553 +62093TIP3 OH297885 8.244 2.712 9.956 -0.0858 -0.4486 0.1704 +62093TIP3 H197886 8.172 2.774 9.944 -0.2523 -0.4566 1.0766 +62093TIP3 H297887 8.314 2.763 9.996 0.0235 -0.6822 0.2811 +62094TIP3 OH297888 10.989 6.455 1.169 -0.5359 -0.1653 0.1194 +62094TIP3 H197889 11.005 6.547 1.190 0.5851 0.0565 -1.5130 +62094TIP3 H297890 10.994 6.410 1.253 0.4262 1.0633 0.7509 +62095TIP3 OH297891 2.412 10.810 12.835 0.3584 -0.3713 -0.4329 +62095TIP3 H197892 2.344 10.784 12.773 -0.1402 0.3908 -0.2157 +62095TIP3 H297893 2.493 10.779 12.795 0.0818 0.3920 -1.6409 +62096TIP3 OH297894 6.733 1.733 22.651 -0.6758 0.0191 -0.1632 +62096TIP3 H197895 6.770 1.820 22.634 1.7087 -0.8089 0.4164 +62096TIP3 H297896 6.671 1.748 22.723 -0.9625 1.3438 -0.6454 +62097TIP3 OH297897 0.889 0.376 10.692 0.9188 0.3015 -0.1989 +62097TIP3 H197898 0.819 0.322 10.730 0.4229 0.5023 -0.8154 +62097TIP3 H297899 0.862 0.389 10.601 1.9491 0.0620 -0.5494 +62098TIP3 OH297900 8.534 7.887 14.764 0.2951 -0.2329 -0.4945 +62098TIP3 H197901 8.520 7.980 14.750 0.8099 0.1098 1.0601 +62098TIP3 H297902 8.629 7.876 14.760 0.5373 -0.0442 2.5854 +62099TIP3 OH297903 7.071 0.507 14.000 0.2994 0.6257 -0.5880 +62099TIP3 H197904 7.044 0.434 13.944 -0.2610 -0.3352 0.8770 +62099TIP3 H297905 7.084 0.580 13.939 0.7450 -0.6386 -2.0849 +62100TIP3 OH297906 3.855 9.806 10.234 -0.0445 -0.1047 0.2793 +62100TIP3 H197907 3.897 9.881 10.276 0.2778 -0.0203 -0.1792 +62100TIP3 H297908 3.842 9.833 10.144 -0.2004 -0.4915 0.1825 +62101TIP3 OH297909 6.331 5.083 13.799 -0.0598 -0.7511 0.3800 +62101TIP3 H197910 6.337 4.998 13.843 1.6658 -0.9921 -0.2469 +62101TIP3 H297911 6.391 5.140 13.847 -2.4224 0.6797 1.8498 +62102TIP3 OH297912 5.210 7.229 11.631 -0.9631 -0.4390 0.0563 +62102TIP3 H197913 5.208 7.135 11.646 0.0115 -0.7730 -1.6855 +62102TIP3 H297914 5.245 7.266 11.712 1.8214 -1.9053 -0.3478 +62103TIP3 OH297915 0.390 11.542 8.277 0.0658 -0.5177 0.1807 +62103TIP3 H197916 0.424 11.498 8.199 0.7600 1.7418 -0.8646 +62103TIP3 H297917 0.333 11.477 8.318 1.8381 -2.7478 -0.6729 +62104TIP3 OH297918 3.527 0.649 10.524 0.3042 -0.4955 0.3527 +62104TIP3 H197919 3.528 0.743 10.543 -0.5585 -0.2743 -0.6531 +62104TIP3 H297920 3.442 0.619 10.553 0.2779 -0.8101 -0.0376 +62105TIP3 OH297921 5.049 1.355 1.217 0.8111 0.2028 -0.0538 +62105TIP3 H197922 5.046 1.260 1.214 -0.9463 0.2339 -0.9225 +62105TIP3 H297923 4.964 1.381 1.251 1.7950 1.4697 1.6144 +62106TIP3 OH297924 3.869 7.807 10.439 -0.1062 -0.0541 -0.3269 +62106TIP3 H197925 3.904 7.830 10.525 1.9072 -1.0805 -0.8069 +62106TIP3 H297926 3.796 7.867 10.426 1.1134 1.8370 1.0331 +62107TIP3 OH297927 8.196 6.422 12.047 -0.0910 0.0998 0.5474 +62107TIP3 H197928 8.255 6.401 12.119 0.2495 0.0125 0.2492 +62107TIP3 H297929 8.176 6.515 12.057 -2.2261 -0.4554 2.3396 +62108TIP3 OH297930 3.378 5.743 13.650 0.5982 0.1922 0.3502 +62108TIP3 H197931 3.331 5.700 13.579 1.2766 -1.3249 0.7785 +62108TIP3 H297932 3.310 5.766 13.713 0.0335 1.2646 -0.6102 +62109TIP3 OH297933 3.345 7.124 9.146 -0.1312 -0.1720 -0.0319 +62109TIP3 H197934 3.311 7.186 9.210 0.9711 0.5465 -0.1142 +62109TIP3 H297935 3.422 7.085 9.188 1.2039 1.0347 -1.2207 +62110TIP3 OH297936 0.677 6.539 10.146 0.1151 0.3501 0.4555 +62110TIP3 H197937 0.641 6.451 10.157 2.4115 -0.7028 0.0665 +62110TIP3 H297938 0.602 6.597 10.158 -1.3285 -1.6085 1.4741 +62111TIP3 OH297939 2.585 2.691 10.333 0.3287 0.3997 -0.2710 +62111TIP3 H197940 2.649 2.668 10.266 1.0682 1.2410 0.1259 +62111TIP3 H297941 2.610 2.638 10.409 -0.0900 -0.0391 -0.4298 +62112TIP3 OH297942 7.601 4.568 8.676 0.0355 -0.0371 -0.5327 +62112TIP3 H197943 7.569 4.542 8.589 -0.8760 0.0627 -0.2298 +62112TIP3 H297944 7.658 4.643 8.658 1.0116 -0.9122 -1.1932 +62113TIP3 OH297945 4.979 11.241 14.991 0.8271 0.5485 -0.3142 +62113TIP3 H197946 5.067 11.205 14.986 1.8077 2.6874 0.2606 +62113TIP3 H297947 4.986 11.328 14.953 -0.8525 1.0733 0.4537 +62114TIP3 OH297948 1.909 11.221 10.928 -0.1444 -0.4677 -0.5760 +62114TIP3 H197949 1.836 11.193 10.984 -0.8430 -1.2471 -1.7962 +62114TIP3 H297950 1.870 11.226 10.840 0.8228 1.0310 -0.9563 +62115TIP3 OH297951 3.074 4.761 14.448 -0.2619 -0.5957 0.4981 +62115TIP3 H197952 3.161 4.726 14.465 -0.2085 -0.5481 0.3307 +62115TIP3 H297953 3.077 4.787 14.355 -0.6650 -1.2035 0.3105 +62116TIP3 OH297954 4.302 3.335 12.541 -0.3141 -0.4922 -0.1544 +62116TIP3 H197955 4.360 3.266 12.508 0.2918 -0.6163 1.1035 +62116TIP3 H297956 4.268 3.300 12.623 -0.9073 0.2474 -0.0747 +62117TIP3 OH297957 3.728 10.363 11.223 -0.1531 -0.6393 -0.4920 +62117TIP3 H197958 3.713 10.297 11.154 -0.2355 -1.8660 0.6527 +62117TIP3 H297959 3.739 10.311 11.303 -0.2794 0.7602 0.4603 +62118TIP3 OH297960 0.995 0.111 3.835 -0.1161 -0.5238 0.5012 +62118TIP3 H197961 1.011 0.202 3.858 -0.4411 -0.4656 0.5010 +62118TIP3 H297962 0.899 0.104 3.831 -0.0715 -0.4863 -1.0484 +62119TIP3 OH297963 4.843 11.466 0.670 -0.3674 0.2090 -0.5349 +62119TIP3 H197964 4.825 11.531 0.737 0.1706 -1.7557 1.6556 +62119TIP3 H297965 4.904 11.508 0.610 1.7230 1.0549 2.0226 +62120TIP3 OH297966 3.362 4.027 13.243 0.3510 -0.1160 -0.5318 +62120TIP3 H197967 3.268 4.024 13.230 0.3296 -1.0992 -0.2616 +62120TIP3 H297968 3.373 4.064 13.331 0.0362 -2.8297 0.7720 +62121TIP3 OH297969 8.691 1.731 7.590 0.8792 0.4591 -0.3442 +62121TIP3 H197970 8.659 1.812 7.549 -0.4792 -0.6537 -1.5738 +62121TIP3 H297971 8.769 1.708 7.538 0.8117 0.5596 -0.4919 +62122TIP3 OH297972 11.554 0.803 14.836 -0.9280 -0.0180 -0.7770 +62122TIP3 H197973 11.468 0.785 14.874 -1.8578 -2.3961 -3.5990 +62122TIP3 H297974 11.536 0.865 14.765 0.0567 0.9677 -0.2015 +62123TIP3 OH297975 10.197 0.669 15.040 0.4709 -0.6948 -0.2004 +62123TIP3 H197976 10.263 0.677 14.971 1.7363 3.1286 1.2291 +62123TIP3 H297977 10.247 0.674 15.121 -1.3945 0.0104 0.9519 +62124TIP3 OH297978 6.297 5.697 12.061 -0.3182 -0.0385 -0.1564 +62124TIP3 H197979 6.351 5.713 12.139 -0.8303 0.6086 0.0713 +62124TIP3 H297980 6.207 5.707 12.091 -0.5368 -0.2381 -0.7333 +62125TIP3 OH297981 3.325 7.243 11.475 -0.5958 0.2918 0.1432 +62125TIP3 H197982 3.315 7.329 11.434 -3.8737 0.3107 0.6396 +62125TIP3 H297983 3.261 7.188 11.431 -0.3574 -1.1804 1.5315 +62126TIP3 OH297984 7.743 -0.006 17.060 0.3884 -0.1759 -0.0329 +62126TIP3 H197985 7.679 0.065 17.055 -1.8047 -1.9662 0.7010 +62126TIP3 H297986 7.827 0.038 17.073 -1.0023 2.2658 1.5069 +62127TIP3 OH297987 2.997 7.245 9.613 -0.1160 0.3210 0.2521 +62127TIP3 H197988 3.002 7.211 9.702 -0.9173 -0.4866 0.0042 +62127TIP3 H297989 2.987 7.339 9.624 0.3687 0.2978 0.9938 +62128TIP3 OH297990 9.417 -0.014 13.300 -0.1626 0.1967 0.2202 +62128TIP3 H197991 9.420 0.055 13.233 -0.0191 -2.3969 -2.6949 +62128TIP3 H297992 9.330 -0.007 13.339 -0.2114 1.8814 -0.1384 +62129TIP3 OH297993 11.193 0.962 22.944 -0.1271 0.5913 -0.1876 +62129TIP3 H197994 11.183 1.017 22.867 1.6622 1.0794 -0.1232 +62129TIP3 H297995 11.274 0.913 22.928 -2.0054 -2.6162 -0.5700 +62130TIP3 OH297996 9.875 1.635 8.488 -0.1310 -0.0409 -0.1503 +62130TIP3 H197997 9.902 1.657 8.577 0.8784 0.3011 -0.5204 +62130TIP3 H297998 9.857 1.720 8.447 2.0894 0.0695 -1.0675 +62131TIP3 OH297999 9.747 0.525 15.414 0.0820 0.3618 0.0660 +62131TIP3 H198000 9.666 0.481 15.389 0.3907 1.0737 -2.4321 +62131TIP3 H298001 9.789 0.464 15.475 -0.8875 -1.4468 -0.9822 +62132TIP3 OH298002 6.712 1.872 12.808 -0.2548 0.2417 0.2036 +62132TIP3 H198003 6.708 1.914 12.722 1.4137 0.5158 0.2335 +62132TIP3 H298004 6.744 1.941 12.867 0.5030 -0.4756 0.6560 +62133TIP3 OH298005 1.768 6.463 10.108 -0.0876 0.2490 0.0576 +62133TIP3 H198006 1.727 6.529 10.164 -2.7418 0.7345 -2.2453 +62133TIP3 H298007 1.794 6.512 10.030 2.6162 -0.5834 0.3266 +62134TIP3 OH298008 0.097 9.477 11.811 -0.3637 0.2856 -0.2113 +62134TIP3 H198009 0.121 9.387 11.833 -1.6537 0.0952 0.4925 +62134TIP3 H298010 0.062 9.513 11.892 0.8294 1.6960 -0.2759 +62135TIP3 OH298011 6.568 8.076 9.529 -0.0388 -0.1439 -0.4360 +62135TIP3 H198012 6.537 8.071 9.438 0.0963 0.0422 -0.4918 +62135TIP3 H298013 6.528 8.155 9.564 0.3646 0.0936 -0.5044 +62136TIP3 OH298014 0.323 4.976 8.512 -0.1206 -0.0702 -0.9110 +62136TIP3 H198015 0.309 4.892 8.468 0.1829 0.4020 -1.9419 +62136TIP3 H298016 0.237 5.016 8.518 -0.2202 -0.3152 -0.7027 +62137TIP3 OH298017 4.606 5.621 20.550 -0.2115 0.4910 0.7552 +62137TIP3 H198018 4.658 5.659 20.620 -0.8678 -0.8982 2.0688 +62137TIP3 H298019 4.516 5.649 20.569 -0.2308 1.3133 -0.4079 +62138TIP3 OH298020 0.924 1.919 7.290 0.0672 0.0451 -0.1129 +62138TIP3 H198021 0.860 1.983 7.259 -1.1994 -1.4343 -0.6441 +62138TIP3 H298022 0.992 1.919 7.223 -0.3522 0.2174 -0.5456 +62139TIP3 OH298023 9.492 4.188 9.068 -0.3826 -0.2389 0.2925 +62139TIP3 H198024 9.575 4.235 9.071 -0.7192 0.4258 -0.7031 +62139TIP3 H298025 9.470 4.174 9.161 0.3491 0.4250 0.5783 +62140TIP3 OH298026 5.444 7.349 10.493 -0.6024 -0.1756 0.8444 +62140TIP3 H198027 5.537 7.368 10.482 -0.5041 -1.2313 -0.5360 +62140TIP3 H298028 5.441 7.256 10.516 -1.3685 -1.1586 -2.5901 +62141TIP3 OH298029 0.478 2.409 20.376 0.1292 0.2383 0.2703 +62141TIP3 H198030 0.514 2.460 20.449 -0.2686 1.5329 -0.4047 +62141TIP3 H298031 0.549 2.350 20.351 0.9965 1.2204 0.3716 +62142TIP3 OH298032 1.760 11.472 10.611 0.9487 0.6916 -0.2410 +62142TIP3 H198033 1.783 11.383 10.636 -1.2717 0.0626 -0.1739 +62142TIP3 H298034 1.744 11.517 10.694 -0.3006 0.4171 -0.3124 +62143TIP3 OH298035 1.416 5.243 8.874 -0.3230 0.2468 0.0933 +62143TIP3 H198036 1.426 5.150 8.852 -0.1302 -0.1619 1.8137 +62143TIP3 H298037 1.435 5.288 8.792 1.2050 -1.1620 -0.3946 +62144TIP3 OH298038 4.009 9.302 12.800 -0.3499 0.3858 -0.1414 +62144TIP3 H198039 3.929 9.347 12.828 -0.7889 -0.5409 0.1423 +62144TIP3 H298040 4.059 9.369 12.752 -1.2086 1.0224 -0.1717 +62145TIP3 OH298041 0.818 8.077 14.007 0.2435 0.0570 -0.2173 +62145TIP3 H198042 0.901 8.030 14.016 1.3340 1.7328 -1.0553 +62145TIP3 H298043 0.783 8.049 13.922 0.8469 0.6521 -0.6726 +62146TIP3 OH298044 5.800 3.503 10.872 -0.3914 0.0427 0.3596 +62146TIP3 H198045 5.888 3.473 10.851 -1.6419 -3.4075 -0.6572 +62146TIP3 H298046 5.760 3.523 10.787 -1.1211 -0.0653 0.6732 +62147TIP3 OH298047 3.245 1.481 9.356 -0.2067 0.3420 -0.6514 +62147TIP3 H198048 3.338 1.502 9.344 -0.3260 1.3263 0.0266 +62147TIP3 H298049 3.198 1.551 9.311 -0.6222 0.2023 -0.4434 +62148TIP3 OH298050 9.156 10.809 14.125 0.0295 0.5609 0.4659 +62148TIP3 H198051 9.178 10.750 14.053 -2.1101 1.3406 -0.9113 +62148TIP3 H298052 9.109 10.754 14.188 -1.3876 0.6032 -0.5133 +62149TIP3 OH298053 2.376 5.682 14.394 0.2937 -0.3445 0.0056 +62149TIP3 H198054 2.294 5.680 14.443 -0.0823 0.2720 -0.5744 +62149TIP3 H298055 2.424 5.605 14.424 -0.7939 -1.0992 -0.1501 +62150TIP3 OH298056 11.282 2.250 15.720 -0.7372 -0.0159 -0.9130 +62150TIP3 H198057 11.193 2.274 15.746 -0.4029 -0.1297 0.4355 +62150TIP3 H298058 11.313 2.324 15.669 -1.9518 -0.4227 -2.3147 +62151TIP3 OH298059 11.156 8.959 15.374 -0.0901 0.3355 0.0385 +62151TIP3 H198060 11.167 9.004 15.290 -0.9835 0.0199 -0.2618 +62151TIP3 H298061 11.061 8.948 15.383 0.0955 -1.8322 -0.0867 +62152TIP3 OH298062 11.433 3.582 11.131 -0.0181 -0.2831 -0.3799 +62152TIP3 H198063 11.382 3.560 11.053 1.2983 -0.5707 -1.1991 +62152TIP3 H298064 11.524 3.588 11.099 0.7365 -1.6738 1.3652 +62153TIP3 OH298065 6.377 1.872 15.377 -0.1276 0.0582 0.0887 +62153TIP3 H198066 6.334 1.951 15.411 0.7470 0.2443 0.8035 +62153TIP3 H298067 6.422 1.901 15.299 -0.6918 0.0198 -0.2583 +62154TIP3 OH298068 9.449 8.306 11.650 -0.5368 -0.1917 -0.0836 +62154TIP3 H198069 9.533 8.320 11.693 -0.3350 0.5642 -0.7215 +62154TIP3 H298070 9.419 8.222 11.685 -0.2503 0.2609 1.3237 +62155TIP3 OH298071 6.603 2.677 12.212 0.0187 0.4591 -1.1263 +62155TIP3 H198072 6.671 2.668 12.146 0.5559 3.0345 -1.0268 +62155TIP3 H298073 6.531 2.720 12.167 0.3718 2.2076 -0.1235 +62156TIP3 OH298074 4.330 1.075 12.933 -0.0624 -0.1170 0.1601 +62156TIP3 H198075 4.356 1.127 13.009 -2.3139 1.3802 -0.0359 +62156TIP3 H298076 4.243 1.042 12.954 -0.7744 0.3804 -1.7633 +62157TIP3 OH298077 5.075 2.841 20.422 -0.6210 -0.0255 0.4416 +62157TIP3 H198078 5.095 2.758 20.465 1.1974 -0.1186 -0.5125 +62157TIP3 H298079 5.114 2.907 20.479 0.6396 -0.0627 -0.3432 +62158TIP3 OH298080 9.042 8.037 14.682 -0.2594 0.3751 -0.2809 +62158TIP3 H198081 8.975 8.030 14.615 -0.5573 0.5600 -0.0020 +62158TIP3 H298082 9.121 8.063 14.635 -0.3036 -0.1461 -0.6516 +62159TIP3 OH298083 8.054 3.073 8.934 0.4764 0.1815 -0.0583 +62159TIP3 H198084 8.111 3.148 8.946 -0.7542 1.1439 0.0313 +62159TIP3 H298085 8.072 3.043 8.845 0.8804 0.6689 -0.1448 +62160TIP3 OH298086 7.732 6.697 8.840 -0.7137 -0.3836 0.1651 +62160TIP3 H198087 7.820 6.674 8.870 -0.5342 1.3806 1.1285 +62160TIP3 H298088 7.745 6.727 8.750 -0.6139 -1.6449 -0.2710 +62161TIP3 OH298089 5.010 6.385 10.835 0.4833 -0.0512 0.1289 +62161TIP3 H198090 5.070 6.426 10.773 -0.6518 0.7279 -0.4788 +62161TIP3 H298091 4.965 6.317 10.784 -3.5136 3.2626 -1.2949 +62162TIP3 OH298092 2.803 1.993 2.755 0.1645 -0.9994 0.1739 +62162TIP3 H198093 2.774 2.080 2.730 3.4024 0.0746 -0.3809 +62162TIP3 H298094 2.760 1.976 2.839 -1.0089 0.8421 -0.0145 +62163TIP3 OH298095 5.464 9.837 13.112 -0.1394 0.2292 -0.2462 +62163TIP3 H198096 5.554 9.821 13.086 0.5590 1.8361 0.9936 +62163TIP3 H298097 5.418 9.857 13.030 0.4587 -1.1425 -0.9514 +62164TIP3 OH298098 9.255 4.688 12.756 -0.1408 -0.3085 0.0648 +62164TIP3 H198099 9.200 4.714 12.830 -0.6707 0.1664 -0.4844 +62164TIP3 H298100 9.334 4.741 12.765 0.1386 -0.8324 0.7335 +62165TIP3 OH298101 8.257 3.254 8.873 0.0501 -0.2993 -0.4350 +62165TIP3 H198102 8.326 3.320 8.866 1.4421 -1.7558 -0.9974 +62165TIP3 H298103 8.267 3.200 8.795 0.4907 -2.5732 1.0707 +62166TIP3 OH298104 0.419 11.627 12.606 -0.1204 0.7650 -0.2729 +62166TIP3 H198105 0.453 11.647 12.693 -0.4212 1.7418 -0.3709 +62166TIP3 H298106 0.325 11.642 12.613 -0.4277 -0.9259 -0.2843 +62167TIP3 OH298107 11.037 6.885 14.488 0.9267 -0.0133 0.2522 +62167TIP3 H198108 11.040 6.953 14.556 1.2387 -0.0167 0.2437 +62167TIP3 H298109 10.956 6.902 14.441 0.4320 -0.3459 0.9755 +62168TIP3 OH298110 7.982 8.753 21.563 -0.0537 -0.4745 -0.4388 +62168TIP3 H198111 7.923 8.685 21.529 0.3800 -0.3528 -1.4518 +62168TIP3 H298112 7.927 8.804 21.623 -0.9357 -0.4657 -1.2365 +62169TIP3 OH298113 0.372 11.107 8.969 0.3840 0.3516 -0.5465 +62169TIP3 H198114 0.385 11.045 9.040 -0.2303 0.4630 -0.3237 +62169TIP3 H298115 0.458 11.118 8.929 0.5838 -0.2875 -0.2955 +62170TIP3 OH298116 5.709 0.874 3.427 0.3727 0.1509 0.1019 +62170TIP3 H198117 5.798 0.850 3.454 0.8368 1.2395 -0.3845 +62170TIP3 H298118 5.717 0.896 3.334 -0.8172 -1.6776 -0.4701 +62171TIP3 OH298119 10.762 6.581 9.838 0.2027 -0.2124 -0.4558 +62171TIP3 H198120 10.835 6.527 9.808 0.0947 -0.1034 -0.9278 +62171TIP3 H298121 10.709 6.523 9.892 0.8747 -0.1730 0.2592 +62172TIP3 OH298122 8.824 11.008 15.670 0.0460 -0.1971 0.5155 +62172TIP3 H198123 8.898 10.966 15.626 0.9388 0.0396 1.7400 +62172TIP3 H298124 8.845 11.002 15.763 0.4651 3.3654 0.7677 +62173TIP3 OH298125 2.556 2.414 12.305 -0.2660 0.2076 -0.3850 +62173TIP3 H198126 2.476 2.362 12.296 -0.6786 0.3414 1.9276 +62173TIP3 H298127 2.528 2.493 12.351 1.1332 0.4423 0.1043 +62174TIP3 OH298128 1.570 11.109 13.307 0.4869 0.3429 0.0265 +62174TIP3 H198129 1.551 11.103 13.213 -0.8806 1.3932 0.2200 +62174TIP3 H298130 1.553 11.200 13.330 2.0404 0.4285 1.0648 +62175TIP3 OH298131 7.783 10.185 0.780 -0.0260 -0.0721 0.6205 +62175TIP3 H198132 7.752 10.245 0.712 1.7075 0.4900 0.2676 +62175TIP3 H298133 7.778 10.098 0.741 -1.4921 -0.0590 0.7312 +62176TIP3 OH298134 5.409 0.739 10.657 0.7935 0.0845 1.0524 +62176TIP3 H198135 5.482 0.801 10.653 1.0787 -0.2931 -0.4564 +62176TIP3 H298136 5.339 0.782 10.607 0.9800 -0.7524 0.0310 +62177TIP3 OH298137 4.709 4.522 10.787 -0.3538 0.1750 0.1953 +62177TIP3 H198138 4.756 4.462 10.845 -2.3133 -1.4952 0.1652 +62177TIP3 H298139 4.717 4.482 10.700 -1.1559 0.2769 0.0651 +62178TIP3 OH298140 6.033 2.591 8.788 -0.5981 -0.1434 -0.5125 +62178TIP3 H198141 5.949 2.568 8.750 0.1803 -1.4899 -1.5042 +62178TIP3 H298142 6.092 2.601 8.713 0.1522 0.7427 0.1593 +62179TIP3 OH298143 0.789 8.643 0.216 -0.4803 -0.3554 -0.7372 +62179TIP3 H198144 0.713 8.697 0.238 0.2297 0.9627 -1.4225 +62179TIP3 H298145 0.782 8.567 0.274 -2.2132 -0.1821 -0.6663 +62180TIP3 OH298146 8.756 2.863 12.769 -0.2447 0.1151 0.1800 +62180TIP3 H198147 8.743 2.772 12.796 0.7413 -0.1202 -0.0831 +62180TIP3 H298148 8.849 2.879 12.786 -0.6797 1.4955 1.4501 +62181TIP3 OH298149 7.076 1.418 1.612 0.0445 -0.2704 0.1103 +62181TIP3 H198150 7.106 1.507 1.630 -2.7803 0.6467 0.8470 +62181TIP3 H298151 6.993 1.430 1.566 -0.1149 -2.5490 -0.3057 +62182TIP3 OH298152 11.526 10.128 9.103 -0.3132 -0.0810 0.2451 +62182TIP3 H198153 11.472 10.082 9.038 -1.9388 -0.4465 1.7667 +62182TIP3 H298154 11.586 10.061 9.136 1.5473 0.4507 -1.8280 +62183TIP3 OH298155 1.659 4.147 8.713 0.2374 -0.6105 -0.4210 +62183TIP3 H198156 1.717 4.174 8.642 1.5557 -0.0830 0.8088 +62183TIP3 H298157 1.573 4.182 8.689 0.5624 -0.7668 -1.9156 +62184TIP3 OH298158 4.749 6.319 8.875 -0.3698 -0.8460 -0.4991 +62184TIP3 H198159 4.669 6.353 8.835 0.2145 0.5497 -0.5595 +62184TIP3 H298160 4.820 6.351 8.819 0.2533 -1.7050 -0.2150 +62185TIP3 OH298161 9.789 8.767 12.029 -0.0856 -0.5145 -0.1594 +62185TIP3 H198162 9.875 8.738 11.999 0.5742 -0.1301 1.2818 +62185TIP3 H298163 9.791 8.863 12.020 -0.4737 -0.5245 -0.3888 +62186TIP3 OH298164 10.751 2.509 11.033 0.3090 0.6670 0.5794 +62186TIP3 H198165 10.710 2.474 10.953 1.5220 0.8730 -0.1531 +62186TIP3 H298166 10.730 2.602 11.031 -0.1930 0.5659 0.8476 +62187TIP3 OH298167 3.449 9.773 10.567 -0.8037 -0.6664 -0.2033 +62187TIP3 H198168 3.415 9.734 10.487 1.7214 -1.2854 -1.0620 +62187TIP3 H298169 3.527 9.822 10.538 -0.3991 -0.0936 1.7401 +62188TIP3 OH298170 3.145 3.428 19.715 -0.2966 -0.2458 0.4183 +62188TIP3 H198171 3.187 3.371 19.651 -2.0337 -0.7329 -0.3516 +62188TIP3 H298172 3.146 3.515 19.676 -0.4159 -0.3441 0.1975 +62189TIP3 OH298173 7.046 11.054 14.721 0.2316 0.4174 -0.1472 +62189TIP3 H198174 6.989 11.026 14.649 0.6479 0.1022 -0.3609 +62189TIP3 H298175 7.010 11.137 14.749 0.4573 0.8832 -1.1755 +62190TIP3 OH298176 11.196 1.724 3.516 -0.7711 -0.3834 0.1363 +62190TIP3 H198177 11.107 1.696 3.538 -0.5805 -0.0507 1.4458 +62190TIP3 H298178 11.202 1.814 3.549 -0.8231 0.6737 -2.4872 +62191TIP3 OH298179 5.116 -0.017 8.250 -0.3593 -0.2152 -0.7758 +62191TIP3 H198180 5.050 0.051 8.234 1.2863 1.5000 -0.5726 +62191TIP3 H298181 5.180 0.025 8.308 -0.4414 -2.6901 1.2631 +62192TIP3 OH298182 0.586 2.715 12.887 0.0905 0.2271 -0.2194 +62192TIP3 H198183 0.639 2.635 12.884 -0.6672 -0.2642 -1.8870 +62192TIP3 H298184 0.498 2.686 12.863 -0.3580 1.4514 -0.1020 +62193TIP3 OH298185 7.483 7.587 11.006 0.7740 -0.0988 0.2159 +62193TIP3 H198186 7.578 7.580 11.002 0.7889 0.5361 -1.0447 +62193TIP3 H298187 7.465 7.681 11.005 0.1225 -0.2162 -0.2635 +62194TIP3 OH298188 9.039 8.053 12.889 -0.1011 0.6265 -0.5644 +62194TIP3 H198189 9.117 8.085 12.844 0.3180 0.2376 -0.1322 +62194TIP3 H298190 9.039 8.099 12.973 -0.6417 1.0304 -0.7822 +62195TIP3 OH298191 1.974 4.368 8.580 -0.2972 0.3831 -0.2064 +62195TIP3 H198192 1.927 4.326 8.652 -0.9317 0.7112 -0.4251 +62195TIP3 H298193 1.935 4.331 8.501 1.3522 -1.0410 -0.4123 +62196TIP3 OH298194 4.301 7.782 14.966 -0.4060 -0.0203 0.1952 +62196TIP3 H198195 4.391 7.814 14.978 -0.6254 0.1663 1.4534 +62196TIP3 H298196 4.248 7.839 15.022 -1.2723 -0.3231 -0.3032 +62197TIP3 OH298197 8.803 5.890 10.999 0.1874 0.8378 -0.7564 +62197TIP3 H198198 8.878 5.851 10.954 1.9493 -0.4545 2.8948 +62197TIP3 H298199 8.834 5.978 11.024 0.5425 0.3367 0.6760 +62198TIP3 OH298200 7.447 2.900 9.746 0.0289 -0.0482 -0.3223 +62198TIP3 H198201 7.451 2.877 9.839 0.9009 1.6484 0.1069 +62198TIP3 H298202 7.537 2.887 9.715 -0.3869 -1.1882 -1.1025 +62199TIP3 OH298203 4.991 4.549 11.093 -0.1475 -0.6750 -0.7246 +62199TIP3 H198204 5.029 4.493 11.161 0.6689 1.5506 0.7813 +62199TIP3 H298205 4.915 4.500 11.060 0.6537 -2.7182 0.3100 +62200TIP3 OH298206 5.842 2.979 11.872 -0.0515 -0.2898 -0.3233 +62200TIP3 H198207 5.888 3.040 11.814 1.1487 1.5407 2.3831 +62200TIP3 H298208 5.774 3.031 11.914 -0.9046 -1.5774 -0.0236 +62201TIP3 OH298209 3.364 3.505 9.086 0.0718 0.2675 -1.1656 +62201TIP3 H198210 3.369 3.414 9.117 0.7741 0.3219 -1.1051 +62201TIP3 H298211 3.282 3.508 9.037 0.1723 -0.4849 -1.4108 +62202TIP3 OH298212 7.932 7.174 12.995 -0.3768 0.1629 0.1602 +62202TIP3 H198213 7.858 7.233 12.981 -0.1030 0.5993 0.4989 +62202TIP3 H298214 7.998 7.204 12.932 0.6418 1.7609 1.8819 +62203TIP3 OH298215 10.983 4.929 20.606 -0.3298 -0.1854 -0.1506 +62203TIP3 H198216 11.026 4.966 20.529 1.1320 -0.6977 0.3784 +62203TIP3 H298217 10.952 4.843 20.578 -1.5369 0.4126 -0.6931 +62204TIP3 OH298218 0.931 1.196 21.368 0.5221 -0.3629 0.2083 +62204TIP3 H198219 1.016 1.159 21.391 0.9277 -0.1670 -0.9155 +62204TIP3 H298220 0.892 1.132 21.309 -0.3331 -0.6806 1.0882 +62205TIP3 OH298221 4.555 7.147 15.193 -0.2808 0.1249 0.8064 +62205TIP3 H198222 4.632 7.182 15.238 -0.3351 1.0962 0.1794 +62205TIP3 H298223 4.574 7.054 15.182 1.2303 0.5073 -0.1312 +62206TIP3 OH298224 0.951 2.301 11.018 -0.0152 -0.3790 0.4448 +62206TIP3 H198225 0.856 2.299 11.009 0.0666 -0.6118 -0.3895 +62206TIP3 H298226 0.977 2.385 10.979 0.1605 -0.5023 0.2986 +62207TIP3 OH298227 6.115 6.994 9.829 -0.3880 -0.2413 0.4260 +62207TIP3 H198228 6.047 7.058 9.848 -0.4739 -0.9323 2.6862 +62207TIP3 H298229 6.067 6.915 9.803 -0.3060 0.2352 -1.3088 +62208TIP3 OH298230 10.400 2.076 11.422 0.1027 0.6499 -0.5334 +62208TIP3 H198231 10.489 2.055 11.449 -0.8598 -1.6433 1.1765 +62208TIP3 H298232 10.364 2.127 11.494 -0.6601 -0.4816 -0.0761 +62209TIP3 OH298233 0.878 6.067 11.651 -0.3109 0.1463 -0.2054 +62209TIP3 H198234 0.826 5.990 11.626 0.1758 -0.3437 0.2617 +62209TIP3 H298235 0.874 6.068 11.746 0.1361 0.3922 -0.1888 +62210TIP3 OH298236 7.195 5.205 13.633 -0.3125 0.3761 0.7401 +62210TIP3 H198237 7.226 5.253 13.710 -1.8693 0.2908 1.4485 +62210TIP3 H298238 7.273 5.162 13.598 0.9263 2.5268 0.7116 +62211TIP3 OH298239 10.725 5.421 14.203 -0.0431 -0.5199 0.2882 +62211TIP3 H198240 10.734 5.341 14.152 -1.2166 -0.7002 0.3219 +62211TIP3 H298241 10.805 5.470 14.187 -0.1395 -0.8341 -1.2793 +62212TIP3 OH298242 0.221 5.907 10.911 0.1216 0.8484 0.2446 +62212TIP3 H198243 0.154 5.839 10.900 0.8062 0.2660 -0.3965 +62212TIP3 H298244 0.173 5.989 10.902 -0.3663 0.4365 -1.0838 +62213TIP3 OH298245 5.807 1.445 15.384 0.0035 0.3926 0.0924 +62213TIP3 H198246 5.722 1.488 15.392 -0.7632 -1.1387 0.6028 +62213TIP3 H298247 5.800 1.367 15.439 1.0235 -0.8461 -1.4326 +62214TIP3 OH298248 8.596 2.859 2.478 -0.3127 -0.1681 -0.0532 +62214TIP3 H198249 8.675 2.870 2.531 -0.7806 -0.8859 0.8271 +62214TIP3 H298250 8.524 2.867 2.541 -1.0665 2.3581 -1.1047 +62215TIP3 OH298251 2.799 7.060 14.666 -0.1817 -0.3119 0.4144 +62215TIP3 H198252 2.718 7.044 14.616 -0.3462 1.5166 0.0289 +62215TIP3 H298253 2.861 7.092 14.601 0.5432 -0.7020 0.8992 +62216TIP3 OH298254 0.162 9.608 7.999 -0.0407 -0.0778 0.0686 +62216TIP3 H198255 0.140 9.555 7.922 1.7593 -0.9619 0.1054 +62216TIP3 H298256 0.184 9.694 7.963 0.9459 -0.5325 -0.4622 +62217TIP3 OH298257 2.278 0.269 15.483 -0.0598 -0.0779 -0.3334 +62217TIP3 H198258 2.276 0.204 15.553 1.6041 -0.5350 -0.6616 +62217TIP3 H298259 2.221 0.233 15.415 -0.0869 -0.6167 -0.0305 +62218TIP3 OH298260 10.577 9.362 12.841 0.0185 0.2808 0.0988 +62218TIP3 H198261 10.630 9.408 12.777 -1.3992 3.2433 0.8740 +62218TIP3 H298262 10.576 9.420 12.918 -0.4987 -1.8787 1.8261 +62219TIP3 OH298263 10.190 4.610 9.787 -0.2462 0.5307 0.2858 +62219TIP3 H198264 10.140 4.554 9.727 0.8039 -0.3302 0.1948 +62219TIP3 H298265 10.169 4.577 9.874 3.1813 -2.5611 0.1382 +62220TIP3 OH298266 6.897 10.391 12.317 0.9585 0.1330 0.2132 +62220TIP3 H198267 6.859 10.397 12.405 1.9098 0.3357 0.6183 +62220TIP3 H298268 6.859 10.466 12.270 1.6831 0.9821 0.9463 +62221TIP3 OH298269 2.772 10.476 8.468 0.4291 -0.0823 0.5121 +62221TIP3 H198270 2.709 10.456 8.399 -0.2288 0.8345 0.8240 +62221TIP3 H298271 2.803 10.391 8.498 0.4705 -0.5050 -0.6761 +62222TIP3 OH298272 5.517 4.380 20.069 0.0753 0.0431 -0.0119 +62222TIP3 H198273 5.470 4.330 20.003 -1.6540 -0.0635 1.2282 +62222TIP3 H298274 5.497 4.471 20.050 2.3813 0.3074 -1.6390 +62223TIP3 OH298275 7.287 7.186 11.595 0.0436 -0.1791 -0.5920 +62223TIP3 H198276 7.309 7.139 11.515 0.4035 -0.7679 -0.1551 +62223TIP3 H298277 7.278 7.118 11.662 -0.6424 0.2648 -0.2122 +62224TIP3 OH298278 2.607 0.377 10.330 -0.0601 0.5797 -0.6175 +62224TIP3 H198279 2.627 0.284 10.338 0.8250 0.7495 -0.7538 +62224TIP3 H298280 2.691 0.421 10.340 -0.2752 1.2993 -1.7233 +62225TIP3 OH298281 4.132 9.629 8.836 0.1267 -0.2875 -0.1283 +62225TIP3 H198282 4.221 9.663 8.829 0.3027 -0.9882 -1.6923 +62225TIP3 H298283 4.122 9.571 8.761 -2.0728 0.7446 -0.7465 +62226TIP3 OH298284 10.512 3.823 3.010 -0.3206 0.0123 -0.5638 +62226TIP3 H198285 10.523 3.739 2.966 1.4783 -0.1105 0.0834 +62226TIP3 H298286 10.475 3.880 2.942 0.9727 -0.5828 -1.8033 +62227TIP3 OH298287 9.177 8.813 7.877 -0.0034 -0.6643 0.1753 +62227TIP3 H198288 9.087 8.793 7.904 -0.2457 -1.3790 -1.0708 +62227TIP3 H298289 9.214 8.728 7.853 1.6661 -0.6652 2.4611 +62228TIP3 OH298290 0.253 2.947 14.920 0.0020 -0.1026 0.1262 +62228TIP3 H198291 0.290 2.878 14.974 0.6345 0.4108 0.3674 +62228TIP3 H298292 0.166 2.963 14.957 -0.0805 -0.6474 0.1709 +62229TIP3 OH298293 3.252 0.919 14.526 0.2828 0.4156 -0.0814 +62229TIP3 H198294 3.222 0.857 14.459 -0.3999 -0.4524 0.9818 +62229TIP3 H298295 3.223 1.004 14.495 0.2003 0.0558 -1.0143 +62230TIP3 OH298296 3.543 3.749 11.119 -0.1054 0.1294 0.2342 +62230TIP3 H198297 3.535 3.660 11.153 -2.1107 1.0271 2.4138 +62230TIP3 H298298 3.619 3.785 11.164 -1.1942 0.4754 1.8650 +62231TIP3 OH298299 9.801 3.804 15.441 0.3855 0.0184 -0.7362 +62231TIP3 H198300 9.750 3.860 15.383 -0.9006 -1.9431 -1.6086 +62231TIP3 H298301 9.816 3.724 15.390 2.7017 -0.2310 0.2137 +62232TIP3 OH298302 9.495 7.874 8.829 -0.2291 -0.2429 0.3148 +62232TIP3 H198303 9.493 7.896 8.735 -1.9547 2.7682 0.9360 +62232TIP3 H298304 9.461 7.785 8.833 -1.8933 0.1973 -1.8284 +62233TIP3 OH298305 5.830 3.745 12.998 -0.5237 -0.1175 -0.3122 +62233TIP3 H198306 5.783 3.793 12.929 -0.6634 0.5097 0.2156 +62233TIP3 H298307 5.912 3.793 13.008 -0.8574 0.2889 0.5358 +62234TIP3 OH298308 2.758 11.660 8.824 -0.6614 0.2709 -0.3932 +62234TIP3 H198309 2.665 11.680 8.811 -1.2414 -1.5440 0.6859 +62234TIP3 H298310 2.782 11.710 8.902 -0.6321 0.9158 -0.7983 +62235TIP3 OH298311 7.020 1.484 9.963 0.0581 -0.2440 -0.4136 +62235TIP3 H198312 7.101 1.526 9.994 -0.0887 -0.7542 0.7186 +62235TIP3 H298313 6.963 1.484 10.040 -0.3727 -1.4657 -0.7158 +62236TIP3 OH298314 4.458 8.265 14.432 -0.0950 -0.4296 0.0344 +62236TIP3 H198315 4.374 8.253 14.387 -0.0436 0.5772 -0.3594 +62236TIP3 H298316 4.522 8.226 14.372 -0.2066 -0.6429 0.0498 +62237TIP3 OH298317 5.309 0.681 11.283 0.2597 0.2914 -0.0479 +62237TIP3 H198318 5.328 0.636 11.200 -0.3047 -0.2556 0.1079 +62237TIP3 H298319 5.346 0.769 11.272 -0.9441 0.6694 -1.4094 +62238TIP3 OH298320 0.446 4.068 11.683 0.5708 -0.4439 -0.1777 +62238TIP3 H198321 0.535 4.078 11.649 0.1997 -1.7805 -1.7040 +62238TIP3 H298322 0.403 4.010 11.619 -1.4339 0.2786 0.4559 +62239TIP3 OH298323 5.644 7.496 15.685 -0.1317 -0.2941 0.3008 +62239TIP3 H198324 5.732 7.458 15.688 -0.3428 -0.7261 2.3395 +62239TIP3 H298325 5.636 7.531 15.596 2.4711 0.6202 0.3333 +62240TIP3 OH298326 1.636 4.511 6.979 -0.0343 -0.1084 0.3446 +62240TIP3 H198327 1.617 4.558 6.898 -1.2405 0.5495 0.9843 +62240TIP3 H298328 1.626 4.418 6.955 0.8470 0.0049 -0.5414 +62241TIP3 OH298329 4.521 5.413 14.895 -0.1330 0.2527 0.6542 +62241TIP3 H198330 4.532 5.497 14.850 1.2505 -0.4262 -0.3488 +62241TIP3 H298331 4.450 5.428 14.957 -2.0067 1.2821 -1.6135 +62242TIP3 OH298332 5.218 0.452 20.656 -0.0798 -0.2276 -0.7185 +62242TIP3 H198333 5.137 0.407 20.630 0.5463 -1.7756 -0.0933 +62242TIP3 H298334 5.244 0.500 20.577 -0.6132 -1.2230 -1.5380 +62243TIP3 OH298335 3.864 3.984 12.682 0.1277 -0.1794 0.4311 +62243TIP3 H198336 3.793 4.034 12.722 -0.6430 -0.5333 -0.4346 +62243TIP3 H298337 3.943 4.011 12.729 -0.3662 1.3316 0.4429 +62244TIP3 OH298338 4.995 5.367 14.720 -0.0783 -0.8753 -0.0074 +62244TIP3 H198339 5.058 5.321 14.775 -0.5716 -1.3831 0.1535 +62244TIP3 H298340 5.038 5.375 14.635 1.2122 1.0693 0.7712 +62245TIP3 OH298341 1.784 0.836 12.644 0.3338 0.3398 0.2886 +62245TIP3 H198342 1.879 0.849 12.640 0.4724 -0.7838 -0.8856 +62245TIP3 H298343 1.750 0.884 12.568 0.0880 -0.0916 0.1193 +62246TIP3 OH298344 6.449 9.132 13.331 0.4210 -0.3916 -0.3602 +62246TIP3 H198345 6.458 9.219 13.294 1.5876 -0.7355 -0.9367 +62246TIP3 H298346 6.363 9.132 13.373 1.0494 1.5386 1.0404 +62247TIP3 OH298347 9.587 1.461 22.494 0.4328 0.3587 -0.2756 +62247TIP3 H198348 9.682 1.452 22.486 0.7004 2.2282 0.5325 +62247TIP3 H298349 9.572 1.477 22.587 -0.4548 2.0983 -0.6803 +62248TIP3 OH298350 8.797 3.284 8.766 0.7774 -0.3669 -0.4412 +62248TIP3 H198351 8.824 3.254 8.853 0.1723 -0.6616 -0.3519 +62248TIP3 H298352 8.879 3.295 8.718 1.1989 0.8370 0.5007 +62249TIP3 OH298353 10.175 2.094 11.246 0.0516 0.3359 -0.0418 +62249TIP3 H198354 10.230 2.135 11.313 -0.5089 -1.0051 1.2936 +62249TIP3 H298355 10.176 2.001 11.268 -1.7940 0.1349 -0.6810 +62250TIP3 OH298356 6.217 8.108 15.207 -0.4868 0.0746 -0.1268 +62250TIP3 H198357 6.140 8.154 15.174 -0.2555 0.1314 -0.6004 +62250TIP3 H298358 6.206 8.108 15.302 -0.2678 1.5003 -0.0780 +62251TIP3 OH298359 10.787 9.093 9.440 0.2375 0.4381 -0.0426 +62251TIP3 H198360 10.864 9.110 9.494 0.4772 -0.6981 -0.0045 +62251TIP3 H298361 10.714 9.122 9.495 0.4878 -0.5921 0.8657 +62252TIP3 OH298362 6.154 8.648 15.469 -0.0099 -0.1881 -0.1318 +62252TIP3 H198363 6.145 8.555 15.451 0.5246 -0.5035 1.1334 +62252TIP3 H298364 6.201 8.683 15.393 0.9054 -1.1898 -0.0426 +62253TIP3 OH298365 2.662 9.726 21.668 0.4821 0.2003 0.1590 +62253TIP3 H198366 2.609 9.664 21.619 -3.3833 1.2257 2.6212 +62253TIP3 H298367 2.726 9.672 21.715 -0.2723 -1.4557 -0.6636 +62254TIP3 OH298368 0.168 8.809 8.002 0.0626 -0.7912 0.1748 +62254TIP3 H198369 0.104 8.830 7.933 -1.5309 -1.2670 1.4487 +62254TIP3 H298370 0.230 8.751 7.960 1.2675 1.7331 -1.8463 +62255TIP3 OH298371 6.185 8.893 23.025 -0.6006 -0.7496 -0.0015 +62255TIP3 H198372 6.094 8.894 23.056 -0.5747 -1.8117 0.1280 +62255TIP3 H298373 6.235 8.857 23.098 0.2301 1.5400 0.6477 +62256TIP3 OH298374 0.788 4.952 9.260 0.7374 -0.8504 0.2762 +62256TIP3 H198375 0.713 4.977 9.314 0.8614 -0.4328 0.2652 +62256TIP3 H298376 0.852 5.022 9.276 1.4747 -1.6613 0.9724 +62257TIP3 OH298377 3.312 6.310 12.238 0.7613 -0.7282 0.6039 +62257TIP3 H198378 3.335 6.377 12.302 1.4337 -0.9868 0.6429 +62257TIP3 H298379 3.231 6.271 12.271 0.6990 -0.3512 0.9017 +62258TIP3 OH298380 2.937 1.459 13.825 0.0297 -0.0687 0.7576 +62258TIP3 H198381 2.922 1.380 13.876 -1.1685 0.0427 0.6072 +62258TIP3 H298382 3.031 1.475 13.832 0.0767 -0.7415 1.9082 +62259TIP3 OH298383 10.099 10.963 14.543 -0.2900 -0.5426 -0.5361 +62259TIP3 H198384 10.173 10.970 14.483 0.7781 0.1796 0.7909 +62259TIP3 H298385 10.055 11.048 14.538 0.0754 -0.3133 0.0148 +62260TIP3 OH298386 7.889 9.874 3.956 -0.0893 0.5467 -0.1867 +62260TIP3 H198387 7.890 9.849 4.048 0.1904 -0.0900 -0.3545 +62260TIP3 H298388 7.934 9.958 3.953 -1.1356 1.1476 0.4089 +62261TIP3 OH298389 9.552 8.402 15.171 -0.2098 0.4368 0.6905 +62261TIP3 H198390 9.616 8.355 15.118 -0.6640 -1.4088 1.6882 +62261TIP3 H298391 9.603 8.469 15.217 0.6258 0.3388 -0.0584 +62262TIP3 OH298392 1.654 4.265 6.894 -0.3638 -0.1872 -0.7805 +62262TIP3 H198393 1.606 4.224 6.966 -0.0842 1.4277 0.3793 +62262TIP3 H298394 1.709 4.195 6.859 -0.2755 -0.9451 0.7900 +62263TIP3 OH298395 0.817 3.106 15.170 -0.5068 0.0560 0.1604 +62263TIP3 H198396 0.886 3.068 15.225 0.0852 -0.1563 -0.7069 +62263TIP3 H298397 0.841 3.199 15.163 -0.5422 0.0686 0.2105 +62264TIP3 OH298398 4.750 10.854 3.837 0.5225 -0.1305 -0.0147 +62264TIP3 H198399 4.706 10.770 3.848 -0.3848 -0.0248 -2.1906 +62264TIP3 H298400 4.679 10.916 3.819 1.0124 1.5055 3.0371 +62265TIP3 OH298401 0.610 8.659 15.292 -0.5391 -0.0263 -0.5789 +62265TIP3 H198402 0.540 8.722 15.311 0.3575 0.5990 0.8680 +62265TIP3 H298403 0.591 8.585 15.350 -0.6364 -0.3503 -1.0250 +62266TIP3 OH298404 0.245 8.633 22.717 0.0955 -0.2573 -0.1476 +62266TIP3 H198405 0.167 8.594 22.755 0.2233 -0.6119 -0.2478 +62266TIP3 H298406 0.221 8.724 22.701 -0.3582 -0.4134 -0.3543 +62267TIP3 OH298407 8.764 6.746 8.972 -0.3546 0.2831 0.5701 +62267TIP3 H198408 8.855 6.734 8.947 -0.7942 -0.5809 -0.7482 +62267TIP3 H298409 8.756 6.701 9.056 0.5232 0.7622 0.9215 +62268TIP3 OH298410 3.564 10.669 12.606 0.0223 -0.5000 -0.4610 +62268TIP3 H198411 3.603 10.662 12.693 0.6376 0.3791 -0.6538 +62268TIP3 H298412 3.489 10.727 12.617 0.1692 -0.2970 -0.5441 +62269TIP3 OH298413 3.721 7.454 14.522 0.5058 0.2244 -0.6207 +62269TIP3 H198414 3.725 7.361 14.543 0.3050 0.5387 0.9615 +62269TIP3 H298415 3.681 7.458 14.435 -1.8106 -1.0906 0.2823 +62270TIP3 OH298416 10.513 9.850 11.748 -0.1861 -0.6602 -0.3018 +62270TIP3 H198417 10.486 9.936 11.715 0.2720 -0.5361 -0.3712 +62270TIP3 H298418 10.583 9.870 11.810 0.4540 -1.0260 -0.8946 +62271TIP3 OH298419 5.893 9.335 13.001 0.1496 -0.0975 0.9079 +62271TIP3 H198420 5.915 9.317 12.910 1.2368 -1.3939 1.3887 +62271TIP3 H298421 5.963 9.392 13.032 0.2725 -0.3725 1.1521 +62272TIP3 OH298422 6.325 3.122 8.403 -0.9102 0.4740 -0.4824 +62272TIP3 H198423 6.405 3.128 8.455 0.2299 0.1000 -2.0913 +62272TIP3 H298424 6.327 3.199 8.347 -0.8140 -0.3264 -1.6304 +62273TIP3 OH298425 10.857 8.561 21.964 -0.3996 0.3125 -0.2006 +62273TIP3 H198426 10.905 8.623 21.910 1.2071 -0.1173 0.6457 +62273TIP3 H298427 10.906 8.558 22.047 -1.8065 -0.2949 0.6552 +62274TIP3 OH298428 5.817 3.160 10.901 -0.3841 -0.6351 0.2962 +62274TIP3 H198429 5.849 3.142 10.813 0.8212 -0.2911 0.6311 +62274TIP3 H298430 5.779 3.247 10.897 0.4487 -0.2599 0.2859 +62275TIP3 OH298431 4.998 5.727 22.651 0.2558 -0.0398 -0.7256 +62275TIP3 H198432 5.001 5.808 22.701 -1.9213 0.6306 -1.5365 +62275TIP3 H298433 4.942 5.669 22.703 -0.7763 0.1279 -1.6119 +62276TIP3 OH298434 7.519 4.223 16.079 -0.2707 -0.1367 -0.4976 +62276TIP3 H198435 7.434 4.207 16.038 -1.0002 0.0058 0.9086 +62276TIP3 H298436 7.523 4.318 16.089 -0.1157 -0.1701 -0.2362 +62277TIP3 OH298437 5.161 7.855 8.252 0.3651 0.1372 0.9165 +62277TIP3 H198438 5.202 7.830 8.168 -2.5475 1.7550 -1.1809 +62277TIP3 H298439 5.198 7.941 8.272 -1.6967 1.5486 -0.9154 +62278TIP3 OH298440 2.167 2.186 9.505 -0.1330 0.6305 0.2626 +62278TIP3 H198441 2.144 2.276 9.527 -1.2654 0.1891 0.9716 +62278TIP3 H298442 2.262 2.187 9.495 -0.0842 1.7977 0.7562 +62279TIP3 OH298443 6.942 2.107 14.041 -0.0970 -0.7577 0.1466 +62279TIP3 H198444 6.976 2.094 13.952 0.1711 1.5881 -0.1680 +62279TIP3 H298445 6.849 2.125 14.028 0.0409 0.0912 0.2584 +62280TIP3 OH298446 6.835 2.347 15.368 0.3269 -0.0615 0.1751 +62280TIP3 H198447 6.906 2.403 15.337 0.8407 -1.2121 -0.8068 +62280TIP3 H298448 6.865 2.316 15.453 0.4283 0.4467 0.3313 +62281TIP3 OH298449 1.659 2.636 8.856 0.3659 0.3915 0.1168 +62281TIP3 H198450 1.592 2.577 8.821 0.1575 0.5033 0.3261 +62281TIP3 H298451 1.688 2.593 8.936 0.1633 0.6044 0.3068 +62282TIP3 OH298452 0.029 6.176 10.658 -0.3395 -0.4035 0.0889 +62282TIP3 H198453 -0.061 6.207 10.665 -0.4526 -0.4039 -1.2708 +62282TIP3 H298454 0.063 6.184 10.748 -1.6302 -0.2730 0.5935 +62283TIP3 OH298455 1.852 4.736 11.384 0.4925 -0.6334 0.0864 +62283TIP3 H198456 1.764 4.753 11.350 1.0063 -0.3026 -1.0908 +62283TIP3 H298457 1.848 4.766 11.475 -0.6135 -0.6425 0.0546 +62284TIP3 OH298458 8.666 2.455 9.592 0.6604 0.6118 -0.5513 +62284TIP3 H198459 8.656 2.541 9.551 1.5115 0.8592 -0.2575 +62284TIP3 H298460 8.720 2.472 9.669 -1.3014 0.2594 0.9933 +62285TIP3 OH298461 4.924 11.207 16.492 0.1221 -0.0309 0.1575 +62285TIP3 H198462 4.880 11.227 16.409 0.2621 1.5802 0.4412 +62285TIP3 H298463 4.996 11.270 16.497 0.3048 -0.3101 1.3680 +62286TIP3 OH298464 7.843 0.529 9.216 0.0568 0.5280 0.2692 +62286TIP3 H198465 7.788 0.517 9.139 -1.8208 -0.3304 1.6765 +62286TIP3 H298466 7.830 0.621 9.240 -0.1824 0.5198 0.1723 +62287TIP3 OH298467 6.473 6.974 12.325 1.0177 -0.4907 0.3120 +62287TIP3 H198468 6.489 6.882 12.347 2.1612 -0.6054 -0.8777 +62287TIP3 H298469 6.394 6.972 12.270 0.6489 -0.6772 0.8425 +62288TIP3 OH298470 6.923 8.940 2.510 -0.5139 0.0440 -0.1110 +62288TIP3 H198471 6.963 9.026 2.520 -0.1989 -0.1477 0.2942 +62288TIP3 H298472 6.925 8.924 2.415 0.1348 0.1475 -0.1189 +62289TIP3 OH298473 7.953 1.201 22.023 -0.0848 0.0579 0.0164 +62289TIP3 H198474 7.895 1.145 22.076 -1.7404 1.0287 -0.6866 +62289TIP3 H298475 7.896 1.236 21.954 0.4361 3.8058 1.2642 +62290TIP3 OH298476 1.069 7.762 12.454 -0.3559 -0.1835 -0.4610 +62290TIP3 H198477 1.117 7.796 12.529 -1.5836 0.1731 0.1842 +62290TIP3 H298478 1.007 7.832 12.431 0.6930 0.1754 -2.5017 +62291TIP3 OH298479 10.770 1.788 15.528 0.8860 -0.0209 -0.4687 +62291TIP3 H198480 10.848 1.769 15.579 -0.3329 0.2397 1.5754 +62291TIP3 H298481 10.720 1.851 15.581 -0.3360 0.4688 -2.0824 +62292TIP3 OH298482 1.682 7.835 11.454 0.3686 0.3912 0.1586 +62292TIP3 H198483 1.727 7.832 11.369 0.1585 0.1140 0.0514 +62292TIP3 H298484 1.590 7.817 11.432 0.3724 -0.0450 0.4832 +62293TIP3 OH298485 6.036 6.281 9.665 0.2875 0.3813 -0.0790 +62293TIP3 H198486 6.036 6.373 9.639 -0.8934 0.4778 0.2215 +62293TIP3 H298487 6.073 6.235 9.589 0.9811 1.0987 -0.1954 +62294TIP3 OH298488 3.372 10.447 14.906 0.3916 0.5015 0.4196 +62294TIP3 H198489 3.344 10.402 14.985 -2.4711 -1.4075 -1.4807 +62294TIP3 H298490 3.447 10.501 14.934 -0.6313 0.1887 4.4030 +62295TIP3 OH298491 7.432 9.521 10.144 0.4912 -0.3674 -0.7223 +62295TIP3 H198492 7.468 9.499 10.230 0.9816 1.0399 -0.5519 +62295TIP3 H298493 7.374 9.595 10.160 -0.2553 -0.7750 -1.4521 +62296TIP3 OH298494 0.084 0.274 12.509 -0.1723 0.0112 0.4594 +62296TIP3 H198495 0.054 0.361 12.537 1.5492 0.7985 -0.0477 +62296TIP3 H298496 0.175 0.287 12.482 0.1500 -1.9716 0.4358 +62297TIP3 OH298497 0.863 3.017 10.287 -0.1415 0.6349 -0.0918 +62297TIP3 H198498 0.886 2.935 10.243 1.0928 -0.1823 1.9530 +62297TIP3 H298499 0.769 3.011 10.303 -0.0174 -0.4892 0.2585 +62298TIP3 OH298500 0.692 4.113 11.539 -0.7664 -0.3809 0.1057 +62298TIP3 H198501 0.761 4.179 11.529 -0.9115 -0.0863 1.0030 +62298TIP3 H298502 0.637 4.125 11.461 -0.3905 0.0731 -0.0966 +62299TIP3 OH298503 7.980 0.511 23.359 -0.5849 -0.3260 0.4670 +62299TIP3 H198504 8.042 0.502 23.432 1.6593 -0.4980 -1.3341 +62299TIP3 H298505 7.926 0.433 23.364 0.4915 -1.0624 1.1304 +62300TIP3 OH298506 10.217 0.199 10.933 0.5611 -0.4320 -0.0803 +62300TIP3 H198507 10.145 0.157 10.980 0.7335 -0.9599 -0.2764 +62300TIP3 H298508 10.215 0.290 10.962 -1.0322 -0.1103 -1.0805 +62301TIP3 OH298509 8.726 11.366 14.562 -0.3859 -0.4046 -0.0937 +62301TIP3 H198510 8.690 11.304 14.625 0.6253 0.4384 1.3711 +62301TIP3 H298511 8.653 11.425 14.543 -0.8771 -1.0383 -0.2012 +62302TIP3 OH298512 7.571 9.802 11.190 -0.2381 -0.7173 0.0925 +62302TIP3 H198513 7.539 9.712 11.191 0.6698 -1.1105 -1.4582 +62302TIP3 H298514 7.643 9.800 11.126 -0.0596 1.0557 0.1992 +62303TIP3 OH298515 10.896 11.347 9.529 0.0797 -0.0737 0.4001 +62303TIP3 H198516 10.824 11.332 9.591 1.2756 -1.0486 1.6405 +62303TIP3 H298517 10.907 11.262 9.485 0.0861 0.2469 -0.2244 +62304TIP3 OH298518 4.248 9.738 10.431 -0.3371 0.1042 -0.3135 +62304TIP3 H198519 4.176 9.718 10.490 0.8254 -4.1319 0.0069 +62304TIP3 H298520 4.212 9.725 10.343 -0.7319 1.3180 -0.3552 +62305TIP3 OH298521 4.521 11.659 10.230 0.8724 -0.5801 -0.6321 +62305TIP3 H198522 4.444 11.636 10.282 -0.0296 -1.6760 -2.3394 +62305TIP3 H298523 4.493 11.735 10.178 1.3170 -0.3263 -0.5115 +62306TIP3 OH298524 1.408 0.576 12.904 -0.7120 0.2231 0.0737 +62306TIP3 H198525 1.381 0.574 12.996 0.1416 0.2099 0.3377 +62306TIP3 H298526 1.493 0.620 12.906 -0.3487 -0.4343 -0.6224 +62307TIP3 OH298527 6.968 6.395 21.428 0.2066 0.3959 -0.5802 +62307TIP3 H198528 6.874 6.379 21.430 -0.0134 1.5330 1.8916 +62307TIP3 H298529 7.000 6.365 21.513 1.5741 2.4503 -0.2744 +62308TIP3 OH298530 3.240 8.062 11.564 -0.0123 0.3304 0.4722 +62308TIP3 H198531 3.168 8.023 11.614 1.4655 -1.2267 1.4829 +62308TIP3 H298532 3.304 8.087 11.630 0.8591 0.6579 -0.4774 +62309TIP3 OH298533 2.732 4.835 14.861 -0.5352 0.8617 0.1273 +62309TIP3 H198534 2.703 4.873 14.778 -0.6932 2.5831 0.9284 +62309TIP3 H298535 2.669 4.767 14.880 -0.8020 0.8080 -0.9051 +62310TIP3 OH298536 6.803 7.850 8.167 -0.3957 0.1067 0.0817 +62310TIP3 H198537 6.743 7.794 8.118 -1.9830 -0.0017 2.0038 +62310TIP3 H298538 6.793 7.821 8.258 2.9884 -0.2571 0.4487 +62311TIP3 OH298539 11.479 9.104 22.964 0.2744 0.0269 -0.0655 +62311TIP3 H198540 11.533 9.180 22.943 -3.4242 2.7829 -0.6977 +62311TIP3 H298541 11.484 9.095 23.059 1.5441 0.4018 -0.0896 +62312TIP3 OH298542 3.484 7.158 10.834 -0.7956 0.2789 0.1216 +62312TIP3 H198543 3.493 7.067 10.804 -0.7519 0.5941 -0.8724 +62312TIP3 H298544 3.544 7.165 10.908 -0.8696 -0.5309 0.2585 +62313TIP3 OH298545 0.421 10.490 15.494 0.5558 -0.1866 0.2648 +62313TIP3 H198546 0.418 10.570 15.545 -0.0358 -0.4848 0.7069 +62313TIP3 H298547 0.491 10.505 15.431 0.2407 0.7987 0.1311 +62314TIP3 OH298548 7.661 9.892 8.617 0.2720 -0.5086 0.1290 +62314TIP3 H198549 7.720 9.906 8.543 -0.2123 -1.2287 -0.4076 +62314TIP3 H298550 7.616 9.975 8.629 -1.6220 -1.1243 -2.1543 +62315TIP3 OH298551 8.520 0.831 14.139 -0.0181 0.4661 -0.2278 +62315TIP3 H198552 8.464 0.836 14.216 -1.1369 -0.1152 -0.9833 +62315TIP3 H298553 8.602 0.792 14.171 -0.2374 0.7973 0.7678 +62316TIP3 OH298554 7.175 8.735 10.917 0.5362 0.3178 -0.2488 +62316TIP3 H198555 7.245 8.780 10.870 0.2621 -0.6446 -1.6372 +62316TIP3 H298556 7.220 8.668 10.969 0.8365 1.3710 0.9168 +62317TIP3 OH298557 7.817 6.001 10.114 -0.0275 0.5636 -0.1942 +62317TIP3 H198558 7.849 6.059 10.183 0.8610 0.4396 -0.4879 +62317TIP3 H298559 7.724 5.990 10.132 -0.0806 1.6196 0.1981 +62318TIP3 OH298560 3.036 3.342 11.464 0.0082 0.3585 -0.0067 +62318TIP3 H198561 3.052 3.319 11.556 1.5109 -0.8061 -0.5079 +62318TIP3 H298562 2.953 3.389 11.465 -0.1402 0.1443 1.9163 +62319TIP3 OH298563 0.756 2.835 8.604 0.0035 0.1694 -0.1478 +62319TIP3 H198564 0.777 2.906 8.664 3.3859 -0.1696 -0.7366 +62319TIP3 H298565 0.782 2.868 8.518 -1.5684 -0.6051 -0.9671 +62320TIP3 OH298566 7.209 2.465 8.649 0.2017 -0.2306 -0.7306 +62320TIP3 H198567 7.143 2.480 8.582 0.4209 -1.2562 -1.2001 +62320TIP3 H298568 7.265 2.543 8.645 -0.0241 -0.0946 -1.4526 +62321TIP3 OH298569 2.314 6.847 11.572 -0.1818 -0.3085 -0.0685 +62321TIP3 H198570 2.308 6.770 11.515 2.1362 0.9287 -2.1698 +62321TIP3 H298571 2.408 6.862 11.583 -0.5710 1.0100 2.0617 +62322TIP3 OH298572 0.191 3.544 12.937 -0.3628 0.0547 -0.0328 +62322TIP3 H198573 0.219 3.453 12.922 0.4024 -0.1784 2.3688 +62322TIP3 H298574 0.100 3.535 12.967 0.3395 -0.1848 2.2143 +62323TIP3 OH298575 11.078 5.952 11.136 -0.2779 -0.9040 -0.1395 +62323TIP3 H198576 11.156 5.936 11.188 -0.6260 0.2283 0.7617 +62323TIP3 H298577 11.049 5.865 11.109 2.5304 -1.3041 -2.4331 +62324TIP3 OH298578 7.252 9.319 12.188 -0.4856 -0.0561 -0.2583 +62324TIP3 H198579 7.158 9.320 12.203 -0.3603 0.6704 0.5843 +62324TIP3 H298580 7.290 9.315 12.276 0.2808 1.1243 -0.5171 +62325TIP3 OH298581 0.785 10.168 9.034 0.1696 -0.3464 0.3181 +62325TIP3 H198582 0.815 10.198 9.120 0.8544 -1.1821 0.3723 +62325TIP3 H298583 0.735 10.243 9.000 0.3099 0.1805 1.2235 +62326TIP3 OH298584 5.078 11.423 14.167 0.2882 0.1397 -0.3502 +62326TIP3 H198585 5.164 11.383 14.169 -0.3333 -1.2291 0.8022 +62326TIP3 H298586 5.073 11.467 14.082 2.2023 0.4985 -0.3011 +62327TIP3 OH298587 10.034 0.082 21.442 -0.0608 0.3280 0.1116 +62327TIP3 H198588 10.014 0.123 21.525 -0.5719 2.1951 -0.8795 +62327TIP3 H298589 10.115 0.125 21.413 -0.1936 0.1095 -0.6138 +62328TIP3 OH298590 3.470 11.295 13.995 0.1001 -0.0082 0.3724 +62328TIP3 H198591 3.496 11.228 14.058 -1.3767 -1.3915 -0.3923 +62328TIP3 H298592 3.432 11.245 13.922 -1.9203 1.6792 0.1791 +62329TIP3 OH298593 6.137 9.743 8.609 0.6959 -0.0246 -0.2345 +62329TIP3 H198594 6.097 9.692 8.538 0.6293 -0.4744 0.1268 +62329TIP3 H298595 6.229 9.748 8.585 1.1178 -2.1227 0.7819 +62330TIP3 OH298596 7.091 10.644 8.611 -0.2820 0.0968 -0.1393 +62330TIP3 H198597 7.063 10.657 8.520 -1.5238 2.4768 0.4920 +62330TIP3 H298598 7.018 10.599 8.653 -0.2958 0.2429 -0.0054 +62331TIP3 OH298599 6.250 5.023 14.143 0.3430 0.3409 0.1231 +62331TIP3 H198600 6.269 5.110 14.175 1.0929 0.2185 0.0349 +62331TIP3 H298601 6.164 5.030 14.101 0.8593 1.2874 -0.8160 +62332TIP3 OH298602 10.611 7.504 22.766 -0.1129 0.1551 0.2291 +62332TIP3 H198603 10.574 7.556 22.837 -1.5099 0.4953 -0.7007 +62332TIP3 H298604 10.693 7.547 22.744 -0.8218 1.4506 0.0614 +62333TIP3 OH298605 8.903 9.406 15.101 -0.3216 -0.1328 -0.1097 +62333TIP3 H198606 8.872 9.363 15.022 -2.3647 1.8625 -0.5075 +62333TIP3 H298607 8.996 9.383 15.107 0.2917 0.8003 -3.9243 +62334TIP3 OH298608 1.471 7.245 10.903 -0.0694 -0.1602 0.4009 +62334TIP3 H198609 1.448 7.338 10.901 -0.1621 -0.1719 0.7868 +62334TIP3 H298610 1.560 7.241 10.869 -0.1317 0.0472 0.2123 +62335TIP3 OH298611 0.923 1.032 13.070 0.0838 -0.0748 0.0451 +62335TIP3 H198612 0.912 1.014 12.977 -0.1673 -1.2420 0.2788 +62335TIP3 H298613 0.883 1.118 13.083 0.1576 0.1158 -0.9220 +62336TIP3 OH298614 3.152 5.779 14.291 -0.0377 0.1443 -0.3322 +62336TIP3 H198615 3.211 5.801 14.219 0.0439 1.7894 0.2119 +62336TIP3 H298616 3.065 5.796 14.256 -0.1691 -1.2221 -0.7591 +62337TIP3 OH298617 4.627 10.271 9.018 -0.0288 0.2381 0.6459 +62337TIP3 H198618 4.719 10.266 9.042 0.7068 -4.4744 -1.9093 +62337TIP3 H298619 4.580 10.245 9.098 1.4231 -2.9438 0.6207 +62338TIP3 OH298620 4.669 2.895 23.364 0.0318 0.2781 -0.3852 +62338TIP3 H198621 4.631 2.876 23.449 0.3427 1.0695 -0.0569 +62338TIP3 H298622 4.622 2.973 23.333 -0.0053 0.0603 -0.8860 +62339TIP3 OH298623 2.958 5.360 12.612 0.3592 -0.2393 0.0816 +62339TIP3 H198624 2.884 5.363 12.673 1.2470 0.3251 1.1593 +62339TIP3 H298625 2.994 5.272 12.622 -0.1146 -0.4886 -0.3864 +62340TIP3 OH298626 6.187 7.431 0.416 0.4079 -0.4710 -0.7465 +62340TIP3 H198627 6.232 7.348 0.403 -0.4718 -0.9907 -0.5499 +62340TIP3 H298628 6.186 7.443 0.512 1.4648 0.3051 -0.8109 +62341TIP3 OH298629 10.437 7.670 11.713 0.3928 -0.2667 -0.1699 +62341TIP3 H198630 10.498 7.714 11.772 -0.6834 0.8702 0.1316 +62341TIP3 H298631 10.453 7.576 11.727 1.9961 -0.0020 -0.0520 +62342TIP3 OH298632 2.710 3.032 9.286 -0.1746 -0.0518 0.0400 +62342TIP3 H198633 2.698 2.965 9.353 1.2293 -1.6277 -1.2167 +62342TIP3 H298634 2.805 3.038 9.275 -0.3498 -1.3786 -3.2296 +62343TIP3 OH298635 9.846 6.256 12.292 -0.3194 0.0054 0.0054 +62343TIP3 H198636 9.808 6.217 12.370 -0.5746 0.7409 0.2532 +62343TIP3 H298637 9.941 6.248 12.305 -0.3415 -2.1146 -0.7611 +62344TIP3 OH298638 8.981 1.966 9.247 -0.9768 -0.1419 -0.2441 +62344TIP3 H198639 8.913 1.903 9.223 -0.4185 -1.0729 0.5185 +62344TIP3 H298640 9.026 1.984 9.165 -0.6467 -1.3814 -0.3588 +62345TIP3 OH298641 2.809 10.887 22.612 0.2406 -0.6731 0.6196 +62345TIP3 H198642 2.782 10.958 22.554 -0.2046 -1.8569 -0.6728 +62345TIP3 H298643 2.886 10.921 22.657 0.4434 0.3811 -0.4786 +62346TIP3 OH298644 10.622 0.330 10.448 -0.1123 0.2526 -0.4174 +62346TIP3 H198645 10.540 0.324 10.400 -0.1063 3.2902 -0.9872 +62346TIP3 H298646 10.611 0.407 10.504 1.3467 -0.9145 1.6210 +62347TIP3 OH298647 4.387 0.526 14.863 0.6194 0.1091 0.1610 +62347TIP3 H198648 4.461 0.516 14.802 -0.2328 0.5380 -0.9915 +62347TIP3 H298649 4.422 0.582 14.933 0.4926 3.4168 -2.1477 +62348TIP3 OH298650 4.698 1.956 13.828 -0.0707 0.1196 -0.3039 +62348TIP3 H198651 4.619 1.959 13.881 0.6698 0.4513 0.8186 +62348TIP3 H298652 4.760 1.904 13.880 0.8082 0.7954 -0.6399 +62349TIP3 OH298653 3.759 10.188 3.439 -0.2704 -0.1423 -0.2637 +62349TIP3 H198654 3.712 10.137 3.505 1.9539 -0.0680 1.4995 +62349TIP3 H298655 3.831 10.132 3.411 0.4983 0.9129 -0.4809 +62350TIP3 OH298656 6.337 0.563 12.635 -0.5256 -0.2142 0.3438 +62350TIP3 H198657 6.302 0.520 12.713 -1.7308 -0.1276 -0.1326 +62350TIP3 H298658 6.365 0.490 12.578 -0.2533 -0.2924 0.5746 +62351TIP3 OH298659 3.472 -0.013 21.769 -0.8082 -0.7698 0.2229 +62351TIP3 H198660 3.544 -0.061 21.811 -0.6352 -0.6018 0.1217 +62351TIP3 H298661 3.499 0.079 21.774 -1.9074 -0.5048 1.9339 +62352TIP3 OH298662 10.647 5.287 9.598 0.3713 -0.3308 0.3528 +62352TIP3 H198663 10.710 5.229 9.640 0.9160 -0.3161 -0.4234 +62352TIP3 H298664 10.603 5.231 9.534 -0.5657 -0.3974 1.0291 +62353TIP3 OH298665 1.891 5.785 14.236 0.0825 -0.4556 -0.0048 +62353TIP3 H198666 1.890 5.697 14.198 -0.2960 0.1101 -1.3935 +62353TIP3 H298667 1.925 5.773 14.324 0.5075 -1.9225 -0.3363 +62354TIP3 OH298668 6.067 1.054 13.460 -0.0484 0.0301 0.3238 +62354TIP3 H198669 6.094 0.978 13.408 -1.9508 -0.3951 -0.0880 +62354TIP3 H298670 5.997 1.022 13.516 0.2704 1.0945 1.3781 +62355TIP3 OH298671 1.192 9.366 10.524 0.1623 -0.5513 0.0410 +62355TIP3 H198672 1.269 9.329 10.481 -1.0686 -2.0792 -0.9686 +62355TIP3 H298673 1.133 9.389 10.452 -1.6860 -2.5418 0.8139 +62356TIP3 OH298674 8.564 0.936 13.156 0.2048 -0.0723 -0.4004 +62356TIP3 H198675 8.495 0.937 13.090 -0.6185 1.2493 0.4227 +62356TIP3 H298676 8.640 0.976 13.113 -0.1864 0.3715 -0.6905 +62357TIP3 OH298677 2.366 3.456 10.625 -0.6331 0.1048 -0.1666 +62357TIP3 H198678 2.449 3.496 10.654 -0.8923 0.5928 -0.0849 +62357TIP3 H298679 2.362 3.373 10.672 0.6345 -0.7217 -1.4694 +62358TIP3 OH298680 0.410 4.570 2.858 -0.1730 0.3341 -0.0182 +62358TIP3 H198681 0.421 4.476 2.840 -0.5592 0.4499 -0.8987 +62358TIP3 H298682 0.464 4.613 2.792 -0.9333 0.7534 -0.3833 +62359TIP3 OH298683 2.311 1.058 9.819 0.0520 0.7028 -0.5550 +62359TIP3 H198684 2.288 1.013 9.738 -3.5448 1.6880 -0.2914 +62359TIP3 H298685 2.280 1.000 9.889 -1.1770 1.8056 -0.1195 +62360TIP3 OH298686 7.863 11.099 0.196 -0.3902 0.3344 0.3128 +62360TIP3 H198687 7.905 11.014 0.181 1.8049 1.4234 -0.1852 +62360TIP3 H298688 7.802 11.109 0.124 0.4703 -0.1543 -0.5035 +62361TIP3 OH298689 2.588 7.721 10.505 -0.2520 0.0172 -0.3345 +62361TIP3 H198690 2.628 7.694 10.588 0.9795 0.5354 -0.7284 +62361TIP3 H298691 2.516 7.660 10.492 0.3671 -0.9173 0.4546 +62362TIP3 OH298692 6.740 3.241 9.728 -0.0536 0.1027 -1.2136 +62362TIP3 H198693 6.778 3.195 9.654 0.7517 -0.5513 -0.4215 +62362TIP3 H298694 6.698 3.172 9.780 -0.3814 0.5118 -0.9250 +62363TIP3 OH298695 4.305 0.787 10.942 0.0569 0.8355 0.4930 +62363TIP3 H198696 4.391 0.825 10.961 0.0548 1.3566 -0.4411 +62363TIP3 H298697 4.290 0.724 11.012 1.7708 -0.1937 0.0074 +62364TIP3 OH298698 5.192 2.984 10.939 0.4368 -0.0313 -0.1386 +62364TIP3 H198699 5.107 2.946 10.917 -0.1047 -0.8866 2.9736 +62364TIP3 H298700 5.253 2.944 10.877 -1.2917 0.2994 -2.1819 +62365TIP3 OH298701 6.028 10.135 12.711 -0.1490 0.2098 -0.0916 +62365TIP3 H198702 6.101 10.189 12.679 0.0599 0.1571 0.2819 +62365TIP3 H298703 5.955 10.157 12.653 0.1808 0.2177 -0.5103 +62366TIP3 OH298704 1.943 5.257 12.906 0.3614 0.6366 -0.0178 +62366TIP3 H198705 1.922 5.297 12.990 -0.9196 0.8160 -0.4095 +62366TIP3 H298706 2.037 5.275 12.894 0.6201 0.3756 1.4728 +62367TIP3 OH298707 9.703 10.587 10.380 0.0513 0.0257 0.0879 +62367TIP3 H198708 9.624 10.578 10.327 0.0805 -1.0013 0.2020 +62367TIP3 H298709 9.774 10.559 10.322 0.0700 -1.2280 0.6864 +62368TIP3 OH298710 9.541 0.797 12.765 0.1003 -0.2717 -0.5799 +62368TIP3 H198711 9.566 0.713 12.727 -1.0381 -0.2615 -1.4404 +62368TIP3 H298712 9.510 0.849 12.690 1.7414 1.3071 -0.2368 +62369TIP3 OH298713 2.187 3.730 12.277 0.1638 0.4668 0.0134 +62369TIP3 H198714 2.188 3.712 12.183 0.1874 1.0388 -0.1018 +62369TIP3 H298715 2.106 3.778 12.292 -0.7079 -1.1283 0.5912 +62370TIP3 OH298716 1.616 10.805 13.587 0.6998 0.2346 0.6397 +62370TIP3 H198717 1.685 10.744 13.560 0.5763 0.1043 0.6255 +62370TIP3 H298718 1.580 10.838 13.504 -0.7330 -1.3175 0.6108 +62371TIP3 OH298719 7.270 1.627 12.122 0.1074 -0.0933 0.8714 +62371TIP3 H198720 7.196 1.654 12.178 0.1746 0.5783 0.6493 +62371TIP3 H298721 7.271 1.532 12.128 -1.8770 -0.2798 -0.4795 +62372TIP3 OH298722 1.958 4.226 7.998 -0.0763 -0.5431 0.3296 +62372TIP3 H198723 2.053 4.226 8.009 0.0855 0.6734 -0.7760 +62372TIP3 H298724 1.943 4.283 7.922 -1.5970 -1.7451 -0.3225 +62373TIP3 OH298725 6.918 9.151 21.663 -0.1435 0.6500 0.0050 +62373TIP3 H198726 6.825 9.130 21.649 -0.0946 0.2735 0.2277 +62373TIP3 H298727 6.960 9.065 21.670 1.0561 0.4500 -5.2170 +62374TIP3 OH298728 8.799 5.226 21.372 0.1797 -0.2947 -0.2664 +62374TIP3 H198729 8.868 5.209 21.436 -0.0610 1.4654 0.5405 +62374TIP3 H298730 8.846 5.254 21.293 0.4628 1.5130 0.4724 +62375TIP3 OH298731 3.876 2.612 11.231 -1.0782 -0.6489 -0.1444 +62375TIP3 H198732 3.827 2.597 11.311 0.8884 -0.1809 1.2314 +62375TIP3 H298733 3.901 2.524 11.202 -0.2469 -0.7429 0.8135 +62376TIP3 OH298734 11.267 3.467 10.374 -0.4112 -0.1403 -0.0715 +62376TIP3 H198735 11.272 3.372 10.387 -1.7677 -0.3196 -0.7501 +62376TIP3 H298736 11.350 3.499 10.409 0.6792 -1.7076 -1.0702 +62377TIP3 OH298737 0.908 0.914 12.303 -0.1858 -0.0581 -0.0486 +62377TIP3 H198738 1.001 0.931 12.320 0.0148 -0.2755 -0.8730 +62377TIP3 H298739 0.893 0.949 12.215 -0.5322 -1.2905 -0.4929 +62378TIP3 OH298740 4.420 1.082 11.802 0.0716 0.0873 0.3083 +62378TIP3 H198741 4.354 1.145 11.830 -0.5815 -1.1198 1.5597 +62378TIP3 H298742 4.401 1.003 11.852 0.0567 -1.5794 -2.1804 +62379TIP3 OH298743 4.025 11.229 16.097 -0.3834 -0.2205 0.2558 +62379TIP3 H198744 4.067 11.258 16.178 -0.3152 -1.3745 0.6549 +62379TIP3 H298745 4.072 11.150 16.072 0.8237 1.0855 -1.9505 +62380TIP3 OH298746 8.312 6.986 14.720 0.1506 -0.5753 -0.4655 +62380TIP3 H198747 8.317 6.931 14.641 -2.1140 -0.2455 -0.9137 +62380TIP3 H298748 8.219 6.984 14.744 0.4901 0.8428 1.1199 +62381TIP3 OH298749 7.796 1.471 9.547 0.7023 -0.1319 0.3979 +62381TIP3 H198750 7.771 1.379 9.556 -1.4121 0.4489 0.9916 +62381TIP3 H298751 7.826 1.497 9.634 1.3157 -0.2303 0.2264 +62382TIP3 OH298752 9.691 6.464 13.989 -0.4087 -0.2597 0.2205 +62382TIP3 H198753 9.749 6.420 13.926 0.1626 0.5974 0.1297 +62382TIP3 H298754 9.751 6.510 14.047 -0.9909 0.1307 0.5128 +62383TIP3 OH298755 4.558 8.130 16.155 0.4230 -0.5078 0.1836 +62383TIP3 H198756 4.502 8.077 16.098 -0.2050 0.0060 0.3110 +62383TIP3 H298757 4.613 8.066 16.200 -0.9391 -1.1615 1.0080 +62384TIP3 OH298758 0.570 7.813 3.660 0.1442 0.0347 0.1766 +62384TIP3 H198759 0.603 7.844 3.576 -0.5849 0.7920 0.1478 +62384TIP3 H298760 0.577 7.889 3.718 3.4462 -1.2590 1.7078 +62385TIP3 OH298761 0.258 0.526 13.630 0.1297 -0.0398 0.2446 +62385TIP3 H198762 0.324 0.595 13.637 0.1348 -0.0429 0.2278 +62385TIP3 H298763 0.280 0.464 13.699 -0.4254 0.4422 0.8806 +62386TIP3 OH298764 9.761 1.276 14.485 0.1448 -0.0387 0.3354 +62386TIP3 H198765 9.688 1.252 14.543 0.0060 -0.8411 -0.1549 +62386TIP3 H298766 9.823 1.204 14.494 -0.9089 -1.4152 -2.2398 +62387TIP3 OH298767 0.803 1.509 11.414 0.2594 -0.2656 0.2624 +62387TIP3 H198768 0.774 1.516 11.505 0.6040 -1.3921 0.4833 +62387TIP3 H298769 0.761 1.429 11.383 -1.1208 0.9337 -1.0772 +62388TIP3 OH298770 4.628 5.594 11.980 -0.3806 -0.2723 -0.1859 +62388TIP3 H198771 4.610 5.688 11.979 -0.4327 -0.2818 -0.1121 +62388TIP3 H298772 4.710 5.585 11.932 0.6064 0.0218 1.3485 +62389TIP3 OH298773 4.032 10.694 14.593 0.0902 0.1234 -0.1880 +62389TIP3 H198774 4.016 10.719 14.684 -0.2743 -0.6035 -0.0444 +62389TIP3 H298775 4.121 10.658 14.593 -0.1296 -0.4313 0.0060 +62390TIP3 OH298776 8.295 2.630 12.541 0.6430 0.0521 0.3506 +62390TIP3 H198777 8.201 2.646 12.548 0.6005 0.6204 -1.2534 +62390TIP3 H298778 8.333 2.682 12.612 -0.1258 1.2313 -0.0719 +62391TIP3 OH298779 3.251 8.619 9.939 0.0157 0.0912 0.1075 +62391TIP3 H198780 3.269 8.621 9.845 0.3406 1.3095 0.1737 +62391TIP3 H298781 3.263 8.710 9.967 -0.8389 -0.1157 1.1845 +62392TIP3 OH298782 10.237 4.034 1.088 -0.0484 -0.3518 0.0722 +62392TIP3 H198783 10.308 4.011 1.028 0.7864 0.2745 0.7836 +62392TIP3 H298784 10.193 4.107 1.047 0.8156 0.3849 0.4193 +62393TIP3 OH298785 8.935 3.595 12.602 -0.0637 -0.0993 -0.2208 +62393TIP3 H198786 9.005 3.634 12.655 0.2779 -0.5977 -0.2995 +62393TIP3 H298787 8.917 3.510 12.644 0.2921 -0.5515 -0.9647 +62394TIP3 OH298788 9.171 1.330 13.771 0.0925 -0.2863 -0.0369 +62394TIP3 H198789 9.158 1.407 13.827 1.1412 -0.2862 0.2366 +62394TIP3 H298790 9.252 1.350 13.723 -0.0572 -0.8807 -0.5428 +62395TIP3 OH298791 2.179 5.954 10.048 0.2098 -0.6400 -0.0673 +62395TIP3 H198792 2.273 5.972 10.044 0.3358 -1.3312 -0.3867 +62395TIP3 H298793 2.172 5.862 10.022 -0.6931 -0.1750 -1.5652 +62396TIP3 OH298794 0.331 3.200 22.449 -0.3934 -0.2425 0.7355 +62396TIP3 H198795 0.356 3.206 22.541 -2.9625 0.2011 1.4742 +62396TIP3 H298796 0.303 3.289 22.426 -3.0182 -1.0264 0.5997 +62397TIP3 OH298797 3.377 11.193 7.594 -0.7281 0.3360 -0.1384 +62397TIP3 H198798 3.335 11.250 7.530 3.2311 3.1727 -0.5417 +62397TIP3 H298799 3.431 11.134 7.542 1.8809 2.1169 0.3629 +62398TIP3 OH298800 11.661 8.286 12.032 -0.1292 -0.2051 -0.2976 +62398TIP3 H198801 11.678 8.252 12.120 -2.6113 0.1522 0.4096 +62398TIP3 H298802 11.658 8.381 12.044 0.8057 -0.0699 -1.0520 +62399TIP3 OH298803 10.794 8.370 9.333 0.0887 -0.4367 0.8723 +62399TIP3 H198804 10.824 8.282 9.312 0.4042 0.0629 -1.0090 +62399TIP3 H298805 10.732 8.392 9.264 -1.5486 0.0864 2.4415 +62400TIP3 OH298806 10.540 8.938 9.903 0.3742 -0.7190 -0.2184 +62400TIP3 H198807 10.503 8.869 9.847 0.3602 0.4036 -1.6406 +62400TIP3 H298808 10.605 8.982 9.848 -1.4162 2.0748 -0.2767 +62401TIP3 OH298809 5.033 0.439 11.210 0.2277 0.1263 -0.9453 +62401TIP3 H198810 5.108 0.397 11.254 -1.4470 -0.9460 1.0899 +62401TIP3 H298811 4.986 0.483 11.281 -2.0228 -0.7576 -1.7976 +62402TIP3 OH298812 8.387 8.744 9.418 0.2737 0.2799 0.7452 +62402TIP3 H198813 8.372 8.768 9.327 -1.6045 -0.3334 0.8410 +62402TIP3 H298814 8.299 8.729 9.454 0.9578 0.5738 2.6771 +62403TIP3 OH298815 1.870 4.352 8.885 0.1701 -0.1603 0.0414 +62403TIP3 H198816 1.927 4.276 8.889 0.1561 -0.3510 -2.2050 +62403TIP3 H298817 1.929 4.427 8.888 0.6454 -0.3564 -2.2280 +62404TIP3 OH298818 1.212 2.572 11.804 0.0705 -0.0489 -0.2040 +62404TIP3 H198819 1.273 2.510 11.764 0.6845 0.9599 -0.8486 +62404TIP3 H298820 1.206 2.544 11.896 1.0684 -0.4878 -0.2685 +62405TIP3 OH298821 7.005 7.381 9.470 0.4335 0.3857 0.4496 +62405TIP3 H198822 6.918 7.364 9.434 0.7745 1.4365 -0.9963 +62405TIP3 H298823 7.007 7.477 9.481 1.5454 0.4103 0.0831 +62406TIP3 OH298824 5.343 11.546 11.570 -0.3403 -0.0173 -0.1168 +62406TIP3 H198825 5.349 11.480 11.639 -2.7726 0.6914 0.8824 +62406TIP3 H298826 5.269 11.601 11.596 0.6743 2.2259 -1.6735 +62407TIP3 OH298827 6.337 2.800 13.841 -0.7993 -0.1665 -0.3270 +62407TIP3 H198828 6.364 2.717 13.880 1.9086 1.7193 2.1974 +62407TIP3 H298829 6.245 2.809 13.865 -1.5550 -2.8975 -1.7656 +62408TIP3 OH298830 2.609 9.169 11.517 -0.3033 0.1801 0.3523 +62408TIP3 H198831 2.584 9.206 11.602 -0.7766 0.2986 0.1664 +62408TIP3 H298832 2.570 9.082 11.516 0.2573 -0.0763 0.5194 +62409TIP3 OH298833 5.155 4.868 8.511 0.6920 0.1149 -0.1400 +62409TIP3 H198834 5.065 4.859 8.480 0.1965 2.9296 0.2437 +62409TIP3 H298835 5.188 4.778 8.513 -1.9890 -0.9861 -0.5493 +62410TIP3 OH298836 6.799 6.166 10.693 0.0296 0.0021 -0.2365 +62410TIP3 H198837 6.716 6.121 10.684 0.0600 -0.1841 0.3531 +62410TIP3 H298838 6.842 6.122 10.767 -0.3585 1.6164 1.0039 +62411TIP3 OH298839 2.006 9.612 7.427 -0.0598 0.5217 -0.3317 +62411TIP3 H198840 2.075 9.678 7.421 -0.5183 1.1151 0.7452 +62411TIP3 H298841 2.047 9.532 7.396 1.0511 0.9128 0.0932 +62412TIP3 OH298842 0.955 3.325 22.578 0.1442 0.3481 -0.4862 +62412TIP3 H198843 0.930 3.233 22.573 -1.2754 0.5523 1.8536 +62412TIP3 H298844 0.899 3.368 22.513 -1.3603 -0.0518 0.4987 +62413TIP3 OH298845 6.218 4.790 11.538 -0.1600 0.0700 -0.4765 +62413TIP3 H198846 6.126 4.815 11.543 0.0904 1.0285 -0.5888 +62413TIP3 H298847 6.229 4.754 11.450 0.1568 2.4202 -1.4687 +62414TIP3 OH298848 6.356 2.145 7.789 0.3606 0.0834 0.0159 +62414TIP3 H198849 6.308 2.228 7.795 1.1577 0.5285 0.3488 +62414TIP3 H298850 6.398 2.149 7.703 0.9998 0.3641 0.3350 +62415TIP3 OH298851 9.580 3.496 10.314 -0.6644 -0.2262 0.4230 +62415TIP3 H198852 9.534 3.427 10.266 0.7918 -1.6973 1.0376 +62415TIP3 H298853 9.631 3.541 10.246 -0.9384 -0.3355 0.1400 +62416TIP3 OH298854 4.764 8.180 10.690 0.5874 -0.2662 0.3544 +62416TIP3 H198855 4.857 8.192 10.709 0.6927 -2.0660 1.0727 +62416TIP3 H298856 4.727 8.142 10.770 -0.3721 -1.3505 -0.5679 +62417TIP3 OH298857 3.162 8.905 2.759 0.9637 0.0933 0.0309 +62417TIP3 H198858 3.162 8.903 2.854 -1.3334 0.3442 0.1066 +62417TIP3 H298859 3.177 8.997 2.737 1.1944 0.0886 0.1720 +62418TIP3 OH298860 2.615 11.326 14.237 -0.3403 -0.0324 0.5544 +62418TIP3 H198861 2.647 11.248 14.191 -0.6568 0.8410 -1.2541 +62418TIP3 H298862 2.557 11.291 14.306 0.5620 -1.4194 0.6484 +62419TIP3 OH298863 0.185 3.515 10.434 -0.0345 -0.6590 0.0548 +62419TIP3 H198864 0.130 3.591 10.415 -1.4785 -1.6491 0.1583 +62419TIP3 H298865 0.273 3.542 10.405 -1.0354 -0.0191 -2.6943 +62420TIP3 OH298866 6.965 4.425 12.308 -0.1212 -0.1076 -0.1723 +62420TIP3 H198867 6.925 4.492 12.364 0.9574 0.6864 -0.3299 +62420TIP3 H298868 6.998 4.360 12.369 -0.0191 0.1564 0.0578 +62421TIP3 OH298869 11.026 4.711 13.473 -0.1054 -0.0447 -0.2692 +62421TIP3 H198870 11.010 4.797 13.512 -2.7075 -0.0028 -1.2751 +62421TIP3 H298871 11.019 4.725 13.379 -2.9710 -1.6938 -0.3955 +62422TIP3 OH298872 11.080 3.721 15.480 0.3684 -0.0470 0.2083 +62422TIP3 H198873 10.995 3.763 15.491 0.6994 0.4395 0.9921 +62422TIP3 H298874 11.141 3.778 15.527 1.1026 -0.4672 -0.2211 +62423TIP3 OH298875 1.330 6.254 2.183 -0.4122 0.0791 0.6066 +62423TIP3 H198876 1.316 6.347 2.198 -0.1164 0.1161 0.6629 +62423TIP3 H298877 1.423 6.241 2.199 -0.2364 -0.0313 -0.4642 +62424TIP3 OH298878 7.413 10.349 15.778 -0.4616 0.2804 0.1300 +62424TIP3 H198879 7.373 10.351 15.691 2.5182 -2.0758 -1.4488 +62424TIP3 H298880 7.351 10.300 15.832 -1.8637 0.8625 -0.9008 +62425TIP3 OH298881 1.032 4.137 1.031 -0.3620 -0.1406 -0.0490 +62425TIP3 H198882 1.013 4.069 0.966 0.1742 -0.7469 0.4123 +62425TIP3 H298883 0.953 4.142 1.084 -0.2610 -0.7050 0.1664 +62426TIP3 OH298884 5.297 6.665 15.920 0.0760 -0.7851 0.0281 +62426TIP3 H198885 5.207 6.642 15.944 -0.3551 -1.7672 -2.2614 +62426TIP3 H298886 5.293 6.757 15.893 0.1856 -0.2535 1.7404 +62427TIP3 OH298887 0.395 9.379 15.680 -0.7373 -0.3345 0.2030 +62427TIP3 H198888 0.441 9.427 15.748 -1.7861 0.2668 0.5178 +62427TIP3 H298889 0.325 9.333 15.727 -2.6196 1.4990 -0.6072 +62428TIP3 OH298890 5.318 3.668 14.237 0.6838 -0.7248 -0.0494 +62428TIP3 H198891 5.258 3.642 14.306 1.5438 -0.1026 0.9618 +62428TIP3 H298892 5.364 3.744 14.272 -0.4919 1.0863 -2.2077 +62429TIP3 OH298893 10.833 1.121 13.957 0.3014 -0.2191 -0.3781 +62429TIP3 H198894 10.861 1.039 13.916 -1.0119 -0.7525 -0.2314 +62429TIP3 H298895 10.738 1.114 13.966 0.3733 0.4250 1.5609 +62430TIP3 OH298896 0.132 0.993 0.125 -0.3450 -0.4218 -1.2204 +62430TIP3 H198897 0.078 0.934 0.073 -0.0169 -2.8599 1.0006 +62430TIP3 H298898 0.104 1.081 0.098 -4.7442 -1.4893 -0.9914 +62431TIP3 OH298899 0.412 4.892 13.291 0.0884 0.3552 -0.4229 +62431TIP3 H198900 0.423 4.798 13.299 -0.3002 0.1842 -1.6608 +62431TIP3 H298901 0.347 4.914 13.357 -0.7413 -0.4544 -0.9456 +62432TIP3 OH298902 2.721 10.418 14.348 -0.4469 -0.3659 -0.3981 +62432TIP3 H198903 2.708 10.453 14.259 -1.1960 0.7246 0.1169 +62432TIP3 H298904 2.717 10.323 14.337 -0.6717 -0.2461 -1.5151 +62433TIP3 OH298905 5.847 2.469 7.739 -0.0658 0.6552 0.0370 +62433TIP3 H198906 5.933 2.495 7.705 0.4444 -0.5352 0.3516 +62433TIP3 H298907 5.863 2.443 7.829 0.3075 -4.0641 -1.0745 +62434TIP3 OH298908 4.134 10.269 21.381 0.2552 0.3364 -0.0045 +62434TIP3 H198909 4.121 10.174 21.389 0.5324 0.3627 0.8226 +62434TIP3 H298910 4.199 10.278 21.312 -2.1701 0.0955 -2.5366 +62435TIP3 OH298911 6.016 0.037 10.966 0.4811 0.2569 -0.0813 +62435TIP3 H198912 5.975 0.085 10.895 -0.3173 1.1152 0.9220 +62435TIP3 H298913 5.944 0.017 11.026 0.8858 -1.7661 -0.2131 +62436TIP3 OH298914 9.635 5.109 0.285 -0.0265 0.4707 0.2093 +62436TIP3 H198915 9.603 5.098 0.195 0.3743 1.6069 -0.0881 +62436TIP3 H298916 9.574 5.171 0.324 0.3680 0.7348 0.4124 +62437TIP3 OH298917 10.826 6.837 14.947 0.5898 -0.4485 -0.6531 +62437TIP3 H198918 10.790 6.900 15.009 0.2115 -1.3375 0.0592 +62437TIP3 H298919 10.785 6.754 14.970 0.0163 -0.7165 -2.4647 +62438TIP3 OH298920 3.160 0.716 14.320 -0.3122 0.3436 -0.5470 +62438TIP3 H198921 3.072 0.722 14.281 -0.5916 -2.1951 -0.4769 +62438TIP3 H298922 3.151 0.650 14.389 1.5507 0.4443 -0.1560 +62439TIP3 OH298923 1.445 4.862 14.306 0.0816 -0.0862 -0.4578 +62439TIP3 H198924 1.358 4.844 14.343 0.8231 -1.4735 0.6871 +62439TIP3 H298925 1.431 4.859 14.211 -0.9209 -1.3550 -0.2918 +62440TIP3 OH298926 3.006 9.849 11.788 0.2056 0.3864 0.2803 +62440TIP3 H198927 2.921 9.840 11.746 -0.0133 0.5314 0.6824 +62440TIP3 H298928 3.022 9.764 11.828 1.4783 -0.5439 -1.9956 +62441TIP3 OH298929 1.335 0.903 13.320 -0.0521 0.1470 -0.3788 +62441TIP3 H198930 1.325 0.950 13.403 0.1359 -0.5580 0.0596 +62441TIP3 H298931 1.295 0.960 13.255 0.6536 1.1586 0.0387 +62442TIP3 OH298932 7.045 5.870 11.203 0.0496 -0.1616 -0.6590 +62442TIP3 H198933 7.058 5.873 11.298 -0.9460 1.7699 -0.5344 +62442TIP3 H298934 7.092 5.946 11.170 1.1319 -1.3042 -1.8557 +62443TIP3 OH298935 5.390 10.582 20.036 -0.2022 -0.9455 -0.1336 +62443TIP3 H198936 5.456 10.565 19.969 0.4995 -1.4873 0.6601 +62443TIP3 H298937 5.361 10.671 20.020 0.5898 -0.7707 -0.6256 +62444TIP3 OH298938 11.358 10.140 9.945 0.2039 0.1911 0.4088 +62444TIP3 H198939 11.341 10.173 9.857 -0.4738 0.0911 0.4940 +62444TIP3 H298940 11.274 10.105 9.974 0.6692 -0.7408 0.6896 +62445TIP3 OH298941 8.309 4.491 20.148 0.7661 0.3847 0.1512 +62445TIP3 H198942 8.347 4.579 20.141 1.3289 0.1892 0.6941 +62445TIP3 H298943 8.365 4.436 20.093 -1.1187 0.8054 -2.3966 +62446TIP3 OH298944 1.857 4.822 11.912 -0.5090 0.0324 -0.2434 +62446TIP3 H198945 1.862 4.726 11.906 0.2802 0.1328 -1.8440 +62446TIP3 H298946 1.770 4.840 11.948 -0.1137 -1.3083 1.4996 +62447TIP3 OH298947 1.074 2.553 11.194 -0.2395 -0.1264 -0.2549 +62447TIP3 H198948 0.998 2.569 11.250 -0.4092 -0.4201 -0.3986 +62447TIP3 H298949 1.112 2.473 11.228 1.3245 1.1711 1.2450 +62448TIP3 OH298950 1.608 1.913 13.396 -0.1853 -0.0596 -0.1716 +62448TIP3 H198951 1.658 1.854 13.452 -1.3509 -0.9004 0.0127 +62448TIP3 H298952 1.658 1.995 13.399 0.2696 -0.3509 1.3765 +62449TIP3 OH298953 2.628 1.606 11.833 -0.1667 -0.2341 0.4733 +62449TIP3 H198954 2.564 1.568 11.773 -0.3575 0.0784 0.4730 +62449TIP3 H298955 2.633 1.544 11.906 0.3856 -0.8256 -0.0636 +62450TIP3 OH298956 7.051 11.014 15.277 0.5843 0.8154 0.0805 +62450TIP3 H198957 7.023 10.928 15.245 -0.1496 0.6312 1.1839 +62450TIP3 H298958 6.981 11.073 15.250 1.5544 1.2876 -1.5627 +62451TIP3 OH298959 1.538 1.818 13.830 -0.5194 -0.1953 0.1966 +62451TIP3 H198960 1.500 1.888 13.777 -1.4450 0.5563 1.7717 +62451TIP3 H298961 1.626 1.850 13.851 0.2879 -1.0099 -1.7569 +62452TIP3 OH298962 5.788 7.340 14.426 -0.1124 0.3648 0.2762 +62452TIP3 H198963 5.710 7.378 14.468 -0.7133 -2.1395 1.6453 +62452TIP3 H298964 5.752 7.279 14.360 0.8117 2.9494 -2.8805 +62453TIP3 OH298965 5.995 11.523 14.531 0.0834 0.5518 0.1902 +62453TIP3 H198966 5.999 11.588 14.460 -0.3460 1.4123 0.9362 +62453TIP3 H298967 5.913 11.541 14.576 -0.1120 -0.6103 0.3407 +62454TIP3 OH298968 2.382 6.714 12.800 0.0455 -0.1697 0.2437 +62454TIP3 H198969 2.400 6.698 12.892 2.2994 1.2310 0.1077 +62454TIP3 H298970 2.438 6.788 12.776 -0.4944 -0.4587 -2.2453 +62455TIP3 OH298971 7.549 4.661 12.228 -0.4713 -0.5721 -0.1032 +62455TIP3 H198972 7.514 4.576 12.203 -1.1471 -0.5266 0.6427 +62455TIP3 H298973 7.475 4.721 12.219 0.1378 0.0578 -1.1705 +62456TIP3 OH298974 4.056 1.399 13.349 0.1353 0.2985 0.0652 +62456TIP3 H198975 4.045 1.308 13.379 1.1268 0.3695 0.6903 +62456TIP3 H298976 4.101 1.442 13.422 -0.2583 1.2790 -0.2643 +62457TIP3 OH298977 2.847 10.209 8.512 -0.2437 -0.0735 0.0868 +62457TIP3 H198978 2.932 10.226 8.470 0.1846 -4.5583 -1.4796 +62457TIP3 H298979 2.865 10.137 8.573 -2.7345 -0.4650 0.4590 +62458TIP3 OH298980 7.495 3.932 0.193 -0.5323 0.4000 0.0180 +62458TIP3 H198981 7.413 3.980 0.202 -0.5022 0.4242 0.1661 +62458TIP3 H298982 7.493 3.868 0.264 0.2940 1.4485 1.0189 +62459TIP3 OH298983 6.603 7.149 3.585 -0.1086 0.4936 0.3255 +62459TIP3 H198984 6.660 7.224 3.604 0.4681 0.3829 -0.8831 +62459TIP3 H298985 6.521 7.188 3.557 0.0173 0.6714 0.1989 +62460TIP3 OH298986 1.089 10.736 10.553 0.2170 0.0583 -0.0161 +62460TIP3 H198987 1.046 10.651 10.553 2.5721 -1.2493 1.4969 +62460TIP3 H298988 1.081 10.768 10.463 -2.8463 -0.5532 -0.0392 +62461TIP3 OH298989 1.364 3.000 11.224 0.2439 0.1302 -0.6455 +62461TIP3 H198990 1.349 2.910 11.253 -0.6515 0.1343 -1.0744 +62461TIP3 H298991 1.310 3.053 11.284 0.1662 0.3186 -0.8828 +62462TIP3 OH298992 2.042 5.496 15.382 0.5906 0.4683 0.2642 +62462TIP3 H198993 2.032 5.445 15.462 -1.7918 -0.9702 -0.8621 +62462TIP3 H298994 2.098 5.442 15.325 -0.8520 -0.3403 -0.4317 +62463TIP3 OH298995 9.095 5.952 8.466 -0.2580 -0.3878 0.0013 +62463TIP3 H198996 9.157 6.024 8.474 -1.6454 1.5114 -3.7811 +62463TIP3 H298997 9.139 5.888 8.410 -0.7570 -0.2119 -0.6023 +62464TIP3 OH298998 3.334 11.552 10.028 0.1158 0.4598 0.0627 +62464TIP3 H198999 3.332 11.474 10.084 -0.6334 -0.0980 -0.7118 +62464TIP3 H299000 3.268 11.611 10.065 -2.0606 -0.8497 -1.4908 +62465TIP3 OH299001 1.583 4.425 9.689 0.8010 -0.4114 -0.2204 +62465TIP3 H199002 1.549 4.412 9.777 -1.0657 1.6436 -0.5591 +62465TIP3 H299003 1.625 4.511 9.692 -0.4260 0.2743 -1.6220 +62466TIP3 OH299004 5.403 10.293 10.160 -0.6851 0.4196 0.1809 +62466TIP3 H199005 5.408 10.387 10.175 1.2010 0.1258 1.8356 +62466TIP3 H299006 5.400 10.255 10.247 1.6130 -1.1179 -0.3262 +62467TIP3 OH299007 0.514 6.058 14.174 -0.3366 -0.0107 0.4529 +62467TIP3 H199008 0.575 5.988 14.198 0.7202 0.3298 -1.0656 +62467TIP3 H299009 0.570 6.131 14.147 -1.4132 1.4510 1.9725 +62468TIP3 OH299010 3.362 6.104 8.918 -0.2098 0.1397 0.0118 +62468TIP3 H199011 3.426 6.161 8.961 -1.4210 1.6659 -0.0770 +62468TIP3 H299012 3.322 6.160 8.852 -1.2471 -0.9279 -0.3022 +62469TIP3 OH299013 1.683 10.170 21.668 -0.1859 -0.6254 0.2844 +62469TIP3 H199014 1.704 10.232 21.738 1.0100 -0.9318 0.2159 +62469TIP3 H299015 1.620 10.110 21.707 -0.1803 -0.2816 0.8326 +62470TIP3 OH299016 11.201 3.927 11.679 0.1623 0.4284 0.5023 +62470TIP3 H199017 11.259 3.936 11.755 -1.8456 0.2064 2.1317 +62470TIP3 H299018 11.216 3.838 11.648 0.4801 0.2660 1.1001 +62471TIP3 OH299019 4.044 7.589 10.790 -0.1526 0.1934 -0.4462 +62471TIP3 H199020 4.139 7.592 10.784 -0.1438 -0.1578 -0.4937 +62471TIP3 H299021 4.025 7.564 10.880 -0.2299 1.6159 -0.0373 +62472TIP3 OH299022 3.126 6.194 12.486 0.0751 0.0975 -0.0866 +62472TIP3 H199023 3.204 6.139 12.490 0.4302 0.5718 -0.3527 +62472TIP3 H299024 3.159 6.283 12.498 -0.8294 0.0850 3.5957 +62473TIP3 OH299025 11.543 3.676 8.595 -0.3613 -0.9339 -0.6598 +62473TIP3 H199026 11.602 3.751 8.583 0.3962 -0.8748 2.5022 +62473TIP3 H299027 11.479 3.685 8.524 1.4379 0.9372 -2.2091 +62474TIP3 OH299028 10.654 8.609 15.477 0.8024 0.8939 -0.5894 +62474TIP3 H199029 10.679 8.656 15.398 2.1432 2.0120 0.4397 +62474TIP3 H299030 10.737 8.590 15.521 0.0537 1.7885 1.3496 +62475TIP3 OH299031 4.242 10.778 12.183 -0.0429 0.8766 0.1860 +62475TIP3 H199032 4.281 10.700 12.143 -1.5904 0.1900 -0.0516 +62475TIP3 H299033 4.317 10.835 12.201 1.2586 -1.0291 1.2109 +62476TIP3 OH299034 8.956 4.318 10.431 -0.0650 -0.5194 0.2354 +62476TIP3 H199035 8.943 4.327 10.336 1.8907 1.0382 0.0398 +62476TIP3 H299036 8.868 4.311 10.467 -0.8289 -1.9085 -1.7406 +62477TIP3 OH299037 6.076 2.452 1.884 -0.6583 0.1798 -0.7329 +62477TIP3 H199038 6.080 2.368 1.930 1.8000 -0.2082 -1.4852 +62477TIP3 H299039 6.125 2.512 1.940 1.9071 -0.1723 -2.4135 +62478TIP3 OH299040 0.800 10.441 11.877 -0.1533 0.3046 -0.0077 +62478TIP3 H199041 0.744 10.426 11.800 0.2321 -0.5870 -0.1343 +62478TIP3 H299042 0.825 10.533 11.872 1.2513 -0.1060 -1.9377 +62479TIP3 OH299043 8.064 11.261 10.784 -0.1065 -0.7575 -0.1094 +62479TIP3 H199044 8.019 11.197 10.729 0.4161 -1.1741 -0.0609 +62479TIP3 H299045 8.132 11.211 10.829 -0.4836 -0.4211 0.8804 +62480TIP3 OH299046 7.646 7.267 9.944 0.0994 0.1379 0.4593 +62480TIP3 H199047 7.603 7.186 9.969 -2.0330 1.3566 1.0575 +62480TIP3 H299048 7.655 7.316 10.025 -2.3325 2.0875 -0.3201 +62481TIP3 OH299049 5.858 3.790 22.323 0.4071 -0.0762 0.0541 +62481TIP3 H199050 5.783 3.736 22.347 -0.3672 0.7657 -0.4069 +62481TIP3 H299051 5.840 3.876 22.362 1.9533 -0.2889 1.3692 +62482TIP3 OH299052 4.458 4.347 14.723 -0.2925 -0.8136 -0.5544 +62482TIP3 H199053 4.453 4.432 14.678 1.7873 0.0931 0.7645 +62482TIP3 H299054 4.412 4.362 14.806 -0.4692 -1.1724 -0.5881 +62483TIP3 OH299055 4.713 10.215 12.489 0.4417 0.0221 -0.2158 +62483TIP3 H199056 4.716 10.243 12.580 0.7856 1.5725 -0.6759 +62483TIP3 H299057 4.783 10.150 12.482 1.0264 0.5684 0.4215 +62484TIP3 OH299058 5.161 7.266 11.375 -0.5656 -0.4296 -0.0031 +62484TIP3 H199059 5.177 7.254 11.468 -2.4722 1.7766 0.6984 +62484TIP3 H299060 5.218 7.339 11.350 -0.9452 -0.2227 -0.2741 +62485TIP3 OH299061 2.543 10.579 9.902 0.4239 -0.3420 0.1182 +62485TIP3 H199062 2.533 10.554 9.810 0.3098 -0.7722 0.2480 +62485TIP3 H299063 2.631 10.617 9.907 -0.7509 2.8435 -0.9002 +62486TIP3 OH299064 1.622 5.716 9.446 0.3736 -0.7409 -0.2769 +62486TIP3 H199065 1.609 5.794 9.392 3.1228 0.2884 0.4164 +62486TIP3 H299066 1.634 5.645 9.383 0.1886 -0.1702 -0.9637 +62487TIP3 OH299067 9.744 3.302 14.486 -0.5340 -0.7091 0.8112 +62487TIP3 H199068 9.812 3.361 14.520 -0.2104 -0.9326 0.5630 +62487TIP3 H299069 9.667 3.357 14.474 -0.1733 -0.2952 0.3907 +62488TIP3 OH299070 0.340 10.092 12.336 0.0799 -0.0397 -0.1604 +62488TIP3 H199071 0.422 10.104 12.288 0.5598 -1.7382 0.1510 +62488TIP3 H299072 0.289 10.034 12.280 -0.5343 0.2788 0.0707 +62489TIP3 OH299073 9.251 7.244 8.483 0.6496 -0.1151 0.3211 +62489TIP3 H199074 9.171 7.244 8.536 1.9119 -3.1681 2.4653 +62489TIP3 H299075 9.224 7.211 8.398 -0.4897 -0.4057 0.7858 +62490TIP3 OH299076 5.572 1.101 11.492 0.4763 0.1238 0.1288 +62490TIP3 H199077 5.659 1.128 11.461 0.9130 -0.1192 1.0898 +62490TIP3 H299078 5.584 1.088 11.587 -0.4828 -0.4030 0.1842 +62491TIP3 OH299079 0.880 3.792 9.006 -0.1117 -0.0987 0.0777 +62491TIP3 H199080 0.976 3.789 9.012 -0.1515 0.3909 1.2356 +62491TIP3 H299081 0.852 3.707 9.040 -0.0920 -0.2880 -0.3711 +62492TIP3 OH299082 5.014 7.843 14.107 0.2192 -0.5388 -0.1943 +62492TIP3 H199083 5.080 7.911 14.117 -0.2545 -0.1525 0.3904 +62492TIP3 H299084 5.050 7.767 14.151 -0.1017 -0.0585 0.9281 +62493TIP3 OH299085 11.081 9.236 8.565 -0.1997 0.0690 0.0588 +62493TIP3 H199086 11.148 9.302 8.547 -0.1318 -0.1739 -0.6058 +62493TIP3 H299087 11.123 9.153 8.545 -0.5635 -0.1188 0.0605 +62494TIP3 OH299088 8.597 9.184 11.096 0.5786 -0.3402 -1.4143 +62494TIP3 H199089 8.633 9.233 11.170 -1.9796 -1.1218 0.5235 +62494TIP3 H299090 8.648 9.103 11.094 -0.5065 -1.1884 0.8904 +62495TIP3 OH299091 11.624 3.774 12.758 -0.1800 -0.2874 0.0724 +62495TIP3 H199092 11.638 3.819 12.842 1.7830 0.6957 -0.7000 +62495TIP3 H299093 11.612 3.682 12.781 0.7179 -0.0947 1.4292 +62496TIP3 OH299094 2.880 7.738 14.350 -0.2909 -0.0139 0.0791 +62496TIP3 H199095 2.858 7.647 14.368 1.5946 -0.6452 -0.6008 +62496TIP3 H299096 2.797 7.786 14.362 -1.2438 -1.7550 0.7018 +62497TIP3 OH299097 10.836 10.485 22.619 -0.1866 0.3732 0.2392 +62497TIP3 H199098 10.770 10.552 22.602 -0.5477 -0.3906 -1.6098 +62497TIP3 H299099 10.916 10.534 22.639 -0.5992 1.3503 -0.4685 +62498TIP3 OH299100 9.964 0.024 12.800 0.2815 -0.2561 0.0456 +62498TIP3 H199101 9.941 0.113 12.826 -0.7697 -0.9422 1.6424 +62498TIP3 H299102 9.910 0.007 12.723 -0.8582 -0.0929 0.7848 +62499TIP3 OH299103 3.390 9.971 14.571 -0.6124 -0.4913 0.0008 +62499TIP3 H199104 3.427 9.898 14.522 -3.1088 -1.6855 -0.2652 +62499TIP3 H299105 3.395 10.046 14.511 -0.4127 -1.0861 -0.7314 +62500TIP3 OH299106 10.942 1.289 9.279 0.0802 -0.4395 0.0222 +62500TIP3 H199107 10.917 1.265 9.189 -0.8048 0.3887 0.0291 +62500TIP3 H299108 10.934 1.208 9.328 -1.0454 -0.5537 -0.3235 +62501TIP3 OH299109 1.304 11.508 14.438 -0.6496 0.1741 0.4835 +62501TIP3 H199110 1.218 11.481 14.470 -0.5310 -1.3597 -0.3846 +62501TIP3 H299111 1.285 11.565 14.363 -0.8995 0.3447 0.6766 +62502TIP3 OH299112 10.285 4.802 1.541 -0.4344 -0.2440 -0.0670 +62502TIP3 H199113 10.278 4.875 1.603 1.1754 -0.7310 0.7427 +62502TIP3 H299114 10.339 4.737 1.587 -1.2456 -1.6644 -1.0374 +62503TIP3 OH299115 1.859 0.902 10.112 0.2581 0.1516 0.0347 +62503TIP3 H199116 1.941 0.899 10.160 0.7913 -0.7101 -0.9011 +62503TIP3 H299117 1.856 0.990 10.074 1.4164 -0.2338 -1.0223 +62504TIP3 OH299118 5.963 6.136 11.212 0.4694 -0.3673 -0.1190 +62504TIP3 H199119 5.884 6.140 11.158 0.6595 -0.4106 -0.4017 +62504TIP3 H299120 6.005 6.054 11.188 1.1041 0.1042 -0.6792 +62505TIP3 OH299121 0.296 8.521 8.550 0.1459 0.2590 -0.7879 +62505TIP3 H199122 0.342 8.501 8.468 -1.4245 3.5723 -2.7153 +62505TIP3 H299123 0.297 8.617 8.554 -1.0340 0.2305 2.4240 +62506TIP3 OH299124 6.347 9.012 9.977 -0.3374 1.1084 -0.1876 +62506TIP3 H199125 6.358 9.069 10.053 0.2616 1.2960 -0.4071 +62506TIP3 H299126 6.324 9.071 9.906 -0.0447 1.0419 -0.3408 +62507TIP3 OH299127 3.321 3.532 13.705 -0.3367 0.4367 0.4529 +62507TIP3 H199128 3.274 3.529 13.788 0.1534 0.5099 0.7349 +62507TIP3 H299129 3.338 3.441 13.683 -2.0534 0.2984 -0.4919 +62508TIP3 OH299130 4.979 9.096 20.462 0.3557 -0.0728 0.0995 +62508TIP3 H199131 4.946 9.127 20.546 0.4443 -1.1551 0.5507 +62508TIP3 H299132 5.020 9.012 20.482 1.1205 0.0471 -0.8890 +62509TIP3 OH299133 10.475 2.315 13.512 0.5915 0.1238 0.8995 +62509TIP3 H199134 10.444 2.259 13.583 0.5598 0.0121 0.7966 +62509TIP3 H299135 10.402 2.318 13.450 1.0770 -0.8074 0.2585 +62510TIP3 OH299136 6.316 4.987 21.841 0.5450 0.0934 0.3867 +62510TIP3 H199137 6.255 4.932 21.891 0.0290 -0.8103 -1.1735 +62510TIP3 H299138 6.282 4.985 21.752 2.8970 -0.5041 -0.5532 +62511TIP3 OH299139 3.631 9.998 10.035 -0.6984 -0.0970 0.1760 +62511TIP3 H199140 3.694 10.070 10.030 1.3365 -1.8123 -1.1078 +62511TIP3 H299141 3.553 10.031 9.990 0.1171 1.3398 -0.2590 +62512TIP3 OH299142 9.033 9.379 9.059 0.3863 -0.5803 -0.2365 +62512TIP3 H199143 8.993 9.300 9.096 1.4149 -0.8608 0.3211 +62512TIP3 H299144 8.966 9.414 9.001 -0.0071 -2.0064 -0.7043 +62513TIP3 OH299145 6.421 7.581 13.489 -0.0959 0.1508 -0.1086 +62513TIP3 H199146 6.412 7.555 13.398 -1.2343 1.0586 -0.2821 +62513TIP3 H299147 6.338 7.623 13.510 0.2460 0.1797 1.2744 +62514TIP3 OH299148 8.354 7.618 9.842 0.4509 0.3092 0.4480 +62514TIP3 H199149 8.261 7.640 9.838 0.4398 0.1242 -1.0651 +62514TIP3 H299150 8.356 7.523 9.846 0.5767 0.3180 0.6129 +62515TIP3 OH299151 0.816 7.958 0.138 0.6206 0.3146 -0.3715 +62515TIP3 H199152 0.833 7.956 0.044 -1.2975 -1.4776 -0.7463 +62515TIP3 H299153 0.890 8.008 0.174 1.8317 0.3668 -2.7068 +62516TIP3 OH299154 10.694 11.236 9.738 -0.5697 0.3982 0.9135 +62516TIP3 H199155 10.678 11.301 9.807 -1.8653 -0.1889 1.1967 +62516TIP3 H299156 10.627 11.255 9.672 0.4551 0.7399 -0.0455 +62517TIP3 OH299157 2.667 0.153 14.262 0.2264 -0.2313 0.5093 +62517TIP3 H199158 2.623 0.108 14.334 1.1410 0.4080 1.5017 +62517TIP3 H299159 2.690 0.238 14.298 -1.1112 0.9223 -1.1959 +62518TIP3 OH299160 7.000 6.654 11.514 0.7596 -0.0082 -0.0600 +62518TIP3 H199161 7.065 6.707 11.467 0.5427 1.0769 0.8190 +62518TIP3 H299162 7.024 6.564 11.493 2.5269 0.3599 0.1905 +62519TIP3 OH299163 0.946 8.751 22.505 0.2496 0.6184 0.3650 +62519TIP3 H199164 0.931 8.803 22.584 0.4856 0.9888 0.1674 +62519TIP3 H299165 0.964 8.663 22.538 -1.3282 0.3721 0.6619 +62520TIP3 OH299166 0.061 7.032 10.699 -0.0583 0.5399 0.2448 +62520TIP3 H199167 0.112 6.996 10.772 0.9804 0.2579 -0.5914 +62520TIP3 H299168 0.106 7.114 10.677 0.0314 0.3062 -0.4809 +62521TIP3 OH299169 9.234 3.830 1.375 0.5625 0.0358 0.3546 +62521TIP3 H199170 9.214 3.752 1.323 1.0320 -0.4161 0.8402 +62521TIP3 H299171 9.193 3.902 1.327 1.1649 -0.3391 -0.7700 +62522TIP3 OH299172 11.644 10.473 15.194 0.0892 0.2912 0.3088 +62522TIP3 H199173 11.710 10.540 15.211 1.9284 -1.4935 0.4667 +62522TIP3 H299174 11.568 10.502 15.244 0.3834 2.8374 -0.5442 +62523TIP3 OH299175 9.083 7.908 9.373 -0.7899 -0.1527 0.2594 +62523TIP3 H199176 9.133 7.967 9.429 -0.4663 -1.0307 0.9226 +62523TIP3 H299177 9.149 7.856 9.327 -1.0642 0.2428 -0.6049 +62524TIP3 OH299178 10.709 9.672 14.040 -0.7040 -0.1668 0.4248 +62524TIP3 H199179 10.735 9.718 13.961 0.2714 -0.9957 0.2405 +62524TIP3 H299180 10.756 9.715 14.111 -0.8681 0.0002 0.4318 +62525TIP3 OH299181 4.792 6.540 12.123 -0.3961 -0.4599 -0.8157 +62525TIP3 H199182 4.838 6.592 12.057 -1.0697 -1.3149 -1.9940 +62525TIP3 H299183 4.816 6.450 12.103 0.0195 -0.7013 0.6305 +62526TIP3 OH299184 4.821 7.781 12.221 0.1405 0.6101 0.0499 +62526TIP3 H199185 4.858 7.855 12.269 0.5042 0.2340 0.3644 +62526TIP3 H299186 4.856 7.790 12.132 1.0289 0.2422 0.3529 +62527TIP3 OH299187 2.949 11.022 7.701 -0.3680 -0.3839 0.4008 +62527TIP3 H199188 2.982 11.080 7.770 0.9827 0.4217 -0.8561 +62527TIP3 H299189 2.968 10.933 7.733 -0.7636 -0.0743 1.5298 +62528TIP3 OH299190 7.639 4.706 2.793 -0.3518 0.4970 0.3892 +62528TIP3 H199191 7.706 4.646 2.827 -2.1466 -0.9208 1.6500 +62528TIP3 H299192 7.662 4.717 2.701 1.9168 0.5371 0.8944 +62529TIP3 OH299193 7.975 11.665 12.106 0.3841 -0.0101 0.2420 +62529TIP3 H199194 8.037 11.694 12.173 0.5116 -0.9110 0.5370 +62529TIP3 H299195 7.983 11.730 12.036 2.6108 -0.7600 -0.2847 +62530TIP3 OH299196 2.335 10.055 22.010 0.1053 -0.2653 -0.2800 +62530TIP3 H199197 2.366 10.068 22.100 1.8448 -0.0769 -0.8638 +62530TIP3 H299198 2.399 9.995 21.972 -0.1294 0.3100 -1.6366 +62531TIP3 OH299199 2.167 11.373 14.418 0.1346 -0.0561 -0.3675 +62531TIP3 H199200 2.261 11.353 14.422 -0.0075 -0.8138 -0.6434 +62531TIP3 H299201 2.161 11.447 14.357 0.3586 -1.4874 -2.2352 +62532TIP3 OH299202 4.941 6.586 11.029 0.0899 0.1466 0.0624 +62532TIP3 H199203 4.972 6.545 10.948 0.7137 -0.2466 0.4887 +62532TIP3 H299204 5.021 6.601 11.080 -0.4036 -0.7252 1.1172 +62533TIP3 OH299205 0.136 8.435 8.081 0.0935 -0.3346 0.1335 +62533TIP3 H199206 0.183 8.505 8.034 -0.5962 0.9642 1.2874 +62533TIP3 H299207 0.045 8.465 8.081 -0.5426 -2.1291 -0.8679 +62534TIP3 OH299208 2.770 6.596 7.720 0.0310 0.4824 0.4472 +62534TIP3 H199209 2.822 6.516 7.713 0.6150 0.9655 -1.2027 +62534TIP3 H299210 2.680 6.566 7.723 0.2259 -0.2635 -0.4948 +62535TIP3 OH299211 9.090 9.447 14.351 0.3962 -0.1758 0.4025 +62535TIP3 H199212 9.183 9.464 14.337 0.2469 -0.3903 -1.0378 +62535TIP3 H299213 9.066 9.388 14.280 -0.5514 -1.2141 1.5424 +62536TIP3 OH299214 1.150 5.311 13.371 0.4270 0.7341 0.0520 +62536TIP3 H199215 1.055 5.297 13.365 0.5708 0.0409 -0.8614 +62536TIP3 H299216 1.159 5.400 13.403 -0.5472 1.1007 -0.6367 +62537TIP3 OH299217 7.075 9.873 9.632 0.2256 0.6389 -0.0262 +62537TIP3 H199218 7.063 9.948 9.573 -1.2762 0.1285 -0.4155 +62537TIP3 H299219 7.024 9.895 9.710 1.3816 0.8602 0.6938 +62538TIP3 OH299220 5.629 11.530 12.454 0.4196 -0.3391 -0.8261 +62538TIP3 H199221 5.670 11.458 12.501 -0.2504 -1.6954 -2.2518 +62538TIP3 H299222 5.701 11.589 12.432 1.1995 -1.3364 -0.9729 +62539TIP3 OH299223 7.455 8.969 15.709 0.1970 -0.1488 -0.2465 +62539TIP3 H199224 7.414 9.023 15.776 2.1037 2.0927 -0.7299 +62539TIP3 H299225 7.404 8.888 15.708 -2.6507 1.5018 0.7338 +62540TIP3 OH299226 4.734 9.258 15.926 0.8145 0.4780 0.2683 +62540TIP3 H199227 4.684 9.184 15.892 0.7365 -0.1894 1.7620 +62540TIP3 H299228 4.770 9.300 15.848 -0.8665 0.1225 -0.7435 +62541TIP3 OH299229 5.455 0.615 14.236 0.1987 -0.3736 0.5163 +62541TIP3 H199230 5.481 0.523 14.231 -0.0644 -0.5356 1.7198 +62541TIP3 H299231 5.444 0.632 14.330 -2.3868 0.1159 0.2220 +62542TIP3 OH299232 7.934 8.926 8.432 -0.0049 0.2833 0.1182 +62542TIP3 H199233 7.856 8.961 8.474 -0.3820 -0.2175 -0.1378 +62542TIP3 H299234 7.938 8.970 8.347 -0.9759 -0.8895 -0.5697 +62543TIP3 OH299235 1.112 6.839 20.838 -0.2419 -0.3936 0.2690 +62543TIP3 H199236 1.067 6.918 20.807 -0.0318 -0.4767 -0.2556 +62543TIP3 H299237 1.051 6.801 20.901 -0.6764 -0.2101 -0.0262 +62544TIP3 OH299238 0.464 8.187 2.667 -0.4875 0.2982 0.7015 +62544TIP3 H199239 0.409 8.220 2.597 -0.3813 0.3093 0.6229 +62544TIP3 H299240 0.552 8.219 2.645 -0.3851 -0.0258 0.6341 +62545TIP3 OH299241 0.804 6.641 13.960 -0.1891 -0.2273 0.3025 +62545TIP3 H199242 0.846 6.672 14.040 -0.2447 -2.0325 1.0667 +62545TIP3 H299243 0.710 6.639 13.981 -0.4628 1.4509 -0.5895 +62546TIP3 OH299244 8.430 10.811 11.368 0.1986 0.1205 0.0772 +62546TIP3 H199245 8.520 10.786 11.387 -0.5323 -3.3411 -0.3983 +62546TIP3 H299246 8.437 10.877 11.300 2.3557 -0.3794 -0.2552 +62547TIP3 OH299247 3.046 1.749 9.660 0.3372 0.1948 0.4452 +62547TIP3 H199248 3.037 1.763 9.754 1.0973 -1.2632 0.7587 +62547TIP3 H299249 3.120 1.689 9.651 0.1231 0.1056 -1.0685 +62548TIP3 OH299250 6.579 2.331 9.831 0.4885 -0.3411 -0.4814 +62548TIP3 H199251 6.600 2.421 9.807 -0.8300 -0.0330 -0.5607 +62548TIP3 H299252 6.601 2.326 9.924 -1.7679 0.8579 0.1805 +62549TIP3 OH299253 2.686 7.273 11.314 -0.7817 -0.3909 -0.3835 +62549TIP3 H199254 2.740 7.264 11.393 0.6052 1.3026 -1.0640 +62549TIP3 H299255 2.743 7.244 11.243 -1.6269 -0.8349 -0.8870 +62550TIP3 OH299256 8.110 7.972 11.325 -0.8002 -0.0189 -0.2709 +62550TIP3 H199257 8.169 8.038 11.360 0.3505 -1.4021 0.5427 +62550TIP3 H299258 8.082 7.922 11.402 0.7632 -2.3429 -1.1034 +62551TIP3 OH299259 2.937 5.535 14.832 -0.4020 -0.3194 -0.4976 +62551TIP3 H199260 2.971 5.620 14.806 2.2398 -0.8585 0.8354 +62551TIP3 H299261 2.889 5.552 14.914 0.2656 -0.1233 -0.1440 +62552TIP3 OH299262 4.752 2.010 12.950 -0.0706 -0.2139 0.4651 +62552TIP3 H199263 4.761 2.071 13.023 -0.3301 0.2397 0.1221 +62552TIP3 H299264 4.733 2.065 12.874 -2.6060 -0.8476 0.5500 +62553TIP3 OH299265 8.349 8.808 14.410 -0.4260 -0.0257 0.1059 +62553TIP3 H199266 8.357 8.738 14.345 0.9317 -0.0459 0.2687 +62553TIP3 H299267 8.439 8.839 14.423 -1.0131 2.0053 -0.2375 +62554TIP3 OH299268 6.986 8.323 1.334 -0.6691 0.2051 -0.2059 +62554TIP3 H199269 6.995 8.301 1.426 -0.9484 0.6687 -0.0657 +62554TIP3 H299270 7.076 8.319 1.300 -0.6596 -0.7504 -0.1048 +62555TIP3 OH299271 4.352 6.043 7.706 -0.0700 -0.5872 -0.4603 +62555TIP3 H199272 4.273 6.097 7.704 0.0889 -0.3735 -2.0737 +62555TIP3 H299273 4.397 6.070 7.787 -1.6666 -0.7897 0.5489 +62556TIP3 OH299274 10.209 5.472 11.273 -0.2280 -0.3940 0.1564 +62556TIP3 H199275 10.139 5.426 11.227 0.1343 -0.6286 -0.1620 +62556TIP3 H299276 10.219 5.425 11.356 -0.1314 -0.6493 0.0019 +62557TIP3 OH299277 8.505 2.427 10.132 -0.4665 -0.3349 0.0893 +62557TIP3 H199278 8.555 2.352 10.162 0.2647 0.0433 -0.1547 +62557TIP3 H299279 8.502 2.486 10.207 0.2798 0.0596 -0.1858 +62558TIP3 OH299280 11.196 6.852 13.203 0.1431 -0.0984 0.6525 +62558TIP3 H199281 11.273 6.907 13.218 0.6299 -0.8054 0.7932 +62558TIP3 H299282 11.124 6.914 13.190 1.1863 0.6474 -2.1686 +62559TIP3 OH299283 11.533 0.149 11.472 0.4041 -0.0266 -0.2538 +62559TIP3 H199284 11.614 0.159 11.521 0.4040 1.3320 -0.5058 +62559TIP3 H299285 11.490 0.073 11.511 0.5457 0.8226 1.6367 +62560TIP3 OH299286 1.600 4.444 14.719 -0.2172 0.0378 -0.1524 +62560TIP3 H199287 1.518 4.430 14.672 -0.6452 -0.1793 0.6232 +62560TIP3 H299288 1.614 4.361 14.766 0.0817 0.3106 0.2464 +62561TIP3 OH299289 6.846 9.534 11.673 0.3345 0.0600 0.2154 +62561TIP3 H199290 6.813 9.454 11.714 -1.3705 0.4902 -0.2524 +62561TIP3 H299291 6.779 9.558 11.609 1.5596 1.0087 -0.7609 +62562TIP3 OH299292 9.089 7.665 0.658 0.6885 -0.7018 0.1488 +62562TIP3 H199293 9.117 7.645 0.569 0.4795 -1.4131 0.2309 +62562TIP3 H299294 9.166 7.647 0.712 0.3869 -1.7026 0.2658 +62563TIP3 OH299295 0.143 0.063 14.736 -0.4448 -0.0232 -0.0867 +62563TIP3 H199296 0.081 -0.008 14.751 -0.9464 0.4838 0.2797 +62563TIP3 H299297 0.108 0.137 14.786 -0.3978 0.7378 -1.1248 +62564TIP3 OH299298 7.219 5.393 9.823 0.0893 -0.2161 0.4053 +62564TIP3 H199299 7.158 5.320 9.816 -0.8350 0.6640 -1.1958 +62564TIP3 H299300 7.166 5.471 9.808 1.5654 0.5927 -0.9783 +62565TIP3 OH299301 1.169 6.459 12.770 0.8831 0.2768 -0.0052 +62565TIP3 H199302 1.128 6.532 12.723 -0.3555 -0.0899 0.4690 +62565TIP3 H299303 1.228 6.419 12.705 1.1727 1.3572 -0.4319 +62566TIP3 OH299304 5.863 9.884 4.456 -0.3430 -0.1973 0.8941 +62566TIP3 H199305 5.837 9.798 4.423 1.3567 -0.2847 -0.3493 +62566TIP3 H299306 5.781 9.930 4.471 -1.3008 -0.7000 -2.1134 +62567TIP3 OH299307 2.945 7.720 9.044 -0.0325 0.1267 -0.3745 +62567TIP3 H199308 2.926 7.788 9.108 0.5064 1.3309 -1.4305 +62567TIP3 H299309 2.947 7.638 9.094 -1.3273 0.7916 0.8237 +62568TIP3 OH299310 7.650 9.673 15.529 -0.3265 -0.0993 -0.8142 +62568TIP3 H199311 7.691 9.685 15.615 -0.3938 -1.0279 -0.6328 +62568TIP3 H299312 7.644 9.578 15.520 -1.2556 0.0123 -1.4127 +62569TIP3 OH299313 0.689 5.939 13.343 -0.5624 -0.7015 -0.4338 +62569TIP3 H199314 0.783 5.936 13.327 -0.3679 -0.4540 0.6183 +62569TIP3 H299315 0.677 5.897 13.428 -1.1972 0.7321 0.2209 +62570TIP3 OH299316 8.734 0.976 14.490 -0.1900 -0.3225 -0.5657 +62570TIP3 H199317 8.772 0.988 14.576 -0.6306 0.4057 -0.4608 +62570TIP3 H299318 8.650 1.023 14.494 -0.8232 -1.3629 -0.9736 +62571TIP3 OH299319 9.965 10.046 10.177 0.0110 -0.1275 0.1032 +62571TIP3 H199320 9.892 10.009 10.227 1.3011 -0.4449 1.8827 +62571TIP3 H299321 9.988 10.126 10.224 -0.9703 1.5570 -2.1105 +62572TIP3 OH299322 6.417 9.034 13.872 -0.2972 0.2245 0.3890 +62572TIP3 H199323 6.488 9.043 13.808 1.6078 1.3983 2.5274 +62572TIP3 H299324 6.366 9.115 13.862 1.6215 1.7624 2.0704 +62573TIP3 OH299325 6.043 1.732 9.152 -0.0948 0.0810 0.8226 +62573TIP3 H199326 5.994 1.683 9.086 0.4221 -1.7851 1.7568 +62573TIP3 H299327 6.109 1.780 9.102 -1.0457 0.3861 -0.1848 +62574TIP3 OH299328 3.813 0.966 12.903 -0.4177 -0.4301 0.4469 +62574TIP3 H199329 3.777 1.052 12.929 0.7559 0.6623 -1.3695 +62574TIP3 H299330 3.740 0.923 12.859 -0.9632 -0.3192 1.2005 +62575TIP3 OH299331 3.423 0.350 13.601 0.2399 -0.0697 -0.6229 +62575TIP3 H199332 3.498 0.409 13.593 -1.0758 1.6759 -0.5378 +62575TIP3 H299333 3.355 0.389 13.547 -0.9767 -1.0290 0.1511 +62576TIP3 OH299334 2.145 0.618 8.426 -0.0765 -0.1009 -0.1042 +62576TIP3 H199335 2.063 0.656 8.395 -0.4240 0.6079 1.5822 +62576TIP3 H299336 2.118 0.543 8.479 0.4766 -1.0016 -1.0582 +62577TIP3 OH299337 5.385 3.640 9.474 0.1639 -0.1099 -0.0356 +62577TIP3 H199338 5.470 3.671 9.443 0.1263 0.0978 0.0660 +62577TIP3 H299339 5.404 3.555 9.514 1.2831 1.9193 4.4312 +62578TIP3 OH299340 3.901 1.426 14.973 0.1616 0.1374 -0.5415 +62578TIP3 H199341 3.915 1.333 14.960 -1.0080 -0.1243 -0.0256 +62578TIP3 H299342 3.967 1.451 15.038 0.1167 -0.4511 -0.2633 +62579TIP3 OH299343 4.000 8.729 19.942 -0.3201 -0.0008 -0.3959 +62579TIP3 H199344 4.075 8.670 19.930 -0.5778 -0.6398 0.9130 +62579TIP3 H299345 4.011 8.764 20.030 -1.6589 -0.2762 -0.0897 +62580TIP3 OH299346 5.316 7.519 11.397 -0.3372 -0.4959 -0.4647 +62580TIP3 H199347 5.255 7.570 11.343 -0.3643 -1.3059 -1.2249 +62580TIP3 H299348 5.311 7.560 11.484 0.4415 1.4654 -1.2753 +62581TIP3 OH299349 8.533 9.655 2.706 0.4924 0.1370 -0.1679 +62581TIP3 H199350 8.628 9.669 2.705 0.7208 -1.2904 -0.5626 +62581TIP3 H299351 8.523 9.565 2.735 -0.7111 0.0434 -0.8324 +62582TIP3 OH299352 8.019 6.646 5.431 0.1658 -0.3408 -0.1539 +62582TIP3 H199353 7.961 6.666 5.504 -0.6810 -0.9249 -0.6424 +62582TIP3 H299354 8.087 6.714 5.434 0.5803 -0.7785 1.6140 +62583TIP3 OH299355 1.563 9.463 13.377 -0.1739 0.1015 0.1809 +62583TIP3 H199356 1.621 9.495 13.447 0.8816 0.7899 -0.9562 +62583TIP3 H299357 1.489 9.523 13.378 0.6945 1.2294 -0.4289 +62584TIP3 OH299358 11.469 9.181 1.619 -0.5533 -0.5569 -0.1422 +62584TIP3 H199359 11.377 9.201 1.601 -0.6276 0.7041 1.4324 +62584TIP3 H299360 11.517 9.256 1.582 -0.3219 -0.3364 0.6000 +62585TIP3 OH299361 2.646 5.297 12.376 0.5839 0.0297 -0.2947 +62585TIP3 H199362 2.639 5.226 12.440 2.7812 -0.5979 -0.6991 +62585TIP3 H299363 2.593 5.367 12.414 -2.5524 -2.0746 -0.3614 +62586TIP3 OH299364 10.809 9.879 14.937 -0.2744 -0.7591 -0.1160 +62586TIP3 H199365 10.824 9.880 15.032 0.2338 -0.6288 -0.1949 +62586TIP3 H299366 10.790 9.788 14.917 0.4038 -0.9308 -0.0055 +62587TIP3 OH299367 8.524 3.489 1.124 0.0400 -0.2198 0.1763 +62587TIP3 H199368 8.596 3.438 1.087 1.4022 1.6801 0.1044 +62587TIP3 H299369 8.540 3.489 1.219 0.0650 0.1303 0.1713 +62588TIP3 OH299370 1.679 1.984 23.321 -0.1693 -0.3201 0.1694 +62588TIP3 H199371 1.697 1.890 23.319 2.2346 0.0907 -1.6082 +62588TIP3 H299372 1.625 2.000 23.244 -0.4991 -0.2317 0.4185 +62589TIP3 OH299373 11.308 2.687 11.564 -0.3140 -0.1619 0.5053 +62589TIP3 H199374 11.250 2.641 11.503 0.6819 0.0295 -0.6011 +62589TIP3 H299375 11.395 2.676 11.527 0.1976 0.7655 1.4068 +62590TIP3 OH299376 2.796 4.423 14.200 0.6928 0.1410 -0.0010 +62590TIP3 H199377 2.787 4.512 14.166 0.7605 0.8629 1.8015 +62590TIP3 H299378 2.774 4.430 14.293 0.7329 -1.7232 0.1849 +62591TIP3 OH299379 8.413 8.640 12.863 -0.6010 -0.0939 -0.3542 +62591TIP3 H199380 8.433 8.733 12.860 0.7132 -0.2563 1.5589 +62591TIP3 H299381 8.375 8.626 12.949 -0.3371 -1.3898 -0.4220 +62592TIP3 OH299382 5.892 4.589 14.455 0.8885 -0.0581 0.4623 +62592TIP3 H199383 5.961 4.644 14.493 1.5176 0.8019 -1.7730 +62592TIP3 H299384 5.939 4.533 14.393 -0.3235 -0.0367 -0.4888 +62593TIP3 OH299385 6.310 6.219 14.787 0.2783 -0.0438 0.0941 +62593TIP3 H199386 6.216 6.239 14.782 0.2667 -0.0988 0.0907 +62593TIP3 H299387 6.314 6.124 14.783 0.2136 -0.1671 2.0143 +62594TIP3 OH299388 1.161 7.670 10.851 -0.3741 0.1015 -0.3556 +62594TIP3 H199389 1.180 7.704 10.764 0.1603 -0.2388 -0.3791 +62594TIP3 H299390 1.164 7.575 10.841 -0.9370 0.0478 -0.0964 +62595TIP3 OH299391 9.334 1.955 14.505 -0.0472 0.0309 -0.2876 +62595TIP3 H199392 9.402 1.974 14.440 -0.4228 1.0434 -0.3989 +62595TIP3 H299393 9.253 1.947 14.453 -0.2375 0.2040 -0.0209 +62596TIP3 OH299394 0.034 7.308 13.361 0.5802 0.4066 0.0039 +62596TIP3 H199395 0.069 7.224 13.333 1.7370 0.3938 1.3470 +62596TIP3 H299396 0.002 7.349 13.281 -0.6184 -1.5653 -0.5990 +62597TIP3 OH299397 9.365 7.865 9.074 -0.2568 -0.4564 0.2491 +62597TIP3 H199398 9.415 7.888 8.996 -0.7582 0.6440 0.2356 +62597TIP3 H299399 9.285 7.918 9.068 -0.5452 -0.7547 1.2375 +62598TIP3 OH299400 10.868 2.656 10.312 -0.2523 0.0114 0.2502 +62598TIP3 H199401 10.915 2.637 10.393 -0.4372 0.6389 0.5113 +62598TIP3 H299402 10.809 2.728 10.334 -0.1424 0.3467 -0.4924 +62599TIP3 OH299403 7.819 5.322 11.505 -0.5795 0.2502 0.0276 +62599TIP3 H199404 7.730 5.307 11.534 -0.1048 0.3965 1.6239 +62599TIP3 H299405 7.828 5.267 11.426 -2.1796 0.5721 -0.4083 +62600TIP3 OH299406 9.473 5.802 1.584 0.9519 0.1461 -0.1424 +62600TIP3 H199407 9.537 5.832 1.520 -0.1295 0.3283 -1.1745 +62600TIP3 H299408 9.391 5.843 1.557 0.2039 -0.8160 0.6029 +62601TIP3 OH299409 6.202 9.454 19.340 0.2906 -0.8594 0.4917 +62601TIP3 H199410 6.265 9.382 19.343 0.7489 -0.4397 1.9109 +62601TIP3 H299411 6.256 9.533 19.333 -0.1627 -0.6048 -0.1563 +62602TIP3 OH299412 11.625 8.014 15.137 0.2797 0.5793 0.4953 +62602TIP3 H199413 11.544 8.064 15.138 1.7098 3.1031 -0.3092 +62602TIP3 H299414 11.641 7.996 15.044 1.7008 2.1280 0.3795 +62603TIP3 OH299415 7.453 11.441 14.690 0.1726 0.1837 -0.0351 +62603TIP3 H199416 7.422 11.509 14.631 0.6648 1.3685 1.0395 +62603TIP3 H299417 7.487 11.372 14.632 0.4956 1.2405 -1.1274 +62604TIP3 OH299418 4.292 1.923 8.546 0.2174 -0.2873 -0.1657 +62604TIP3 H199419 4.279 1.991 8.479 2.7178 -0.7634 -1.2807 +62604TIP3 H299420 4.258 1.843 8.506 -0.3638 -0.1694 0.0844 +62605TIP3 OH299421 0.845 8.885 9.967 0.2090 -0.3202 0.2726 +62605TIP3 H199422 0.815 8.963 9.921 0.0046 -1.0105 -0.7885 +62605TIP3 H299423 0.798 8.813 9.926 1.3119 -1.1362 0.3877 +62606TIP3 OH299424 5.356 6.494 15.202 -0.4709 0.2176 0.4300 +62606TIP3 H199425 5.421 6.441 15.156 -0.1286 1.3102 -0.3776 +62606TIP3 H299426 5.304 6.430 15.252 1.1250 -0.6967 1.0022 +62607TIP3 OH299427 8.472 7.658 13.482 -1.2508 -0.2986 -0.0163 +62607TIP3 H199428 8.522 7.618 13.553 -1.1500 2.1656 1.4134 +62607TIP3 H299429 8.383 7.666 13.517 -1.0562 1.5251 0.1566 +62608TIP3 OH299430 4.681 2.355 10.372 0.3106 -0.6190 0.8906 +62608TIP3 H199431 4.663 2.369 10.465 0.4531 0.6653 0.7419 +62608TIP3 H299432 4.725 2.435 10.343 -0.0520 -0.8444 -0.3658 +62609TIP3 OH299433 1.528 3.579 7.026 -0.2281 0.1313 0.3431 +62609TIP3 H199434 1.535 3.652 6.964 -1.9294 -0.3231 -0.4427 +62609TIP3 H299435 1.481 3.615 7.101 2.2129 0.7996 1.6446 +62610TIP3 OH299436 4.351 -0.031 13.189 -0.1165 -0.0631 0.1721 +62610TIP3 H199437 4.290 0.014 13.247 0.4296 -0.3467 0.9803 +62610TIP3 H299438 4.352 0.022 13.109 -0.9616 0.2670 0.3782 +62611TIP3 OH299439 1.108 6.397 8.679 0.2858 0.1518 -0.1503 +62611TIP3 H199440 1.082 6.484 8.709 -0.9316 -0.0967 -0.4506 +62611TIP3 H299441 1.097 6.400 8.584 0.9928 -0.0953 -0.2485 +62612TIP3 OH299442 11.243 4.866 12.248 0.6536 0.9293 0.0216 +62612TIP3 H199443 11.249 4.912 12.331 -2.2641 1.7515 -0.0872 +62612TIP3 H299444 11.149 4.863 12.229 0.5832 -4.6087 -0.3175 +62613TIP3 OH299445 5.357 7.045 15.605 0.0385 0.2536 0.1811 +62613TIP3 H199446 5.371 6.951 15.611 -2.0669 -0.1288 -0.0439 +62613TIP3 H299447 5.298 7.056 15.530 0.3626 1.7612 0.1105 +62614TIP3 OH299448 2.198 3.829 13.077 -0.5173 -0.1982 -0.8488 +62614TIP3 H199449 2.127 3.866 13.025 -1.0025 -1.3103 -1.0076 +62614TIP3 H299450 2.154 3.776 13.144 0.1541 -1.2276 -1.2011 +62615TIP3 OH299451 5.424 1.491 13.576 -0.4245 -0.2921 -0.6543 +62615TIP3 H199452 5.418 1.404 13.615 -1.0712 0.1632 0.3007 +62615TIP3 H299453 5.350 1.495 13.516 0.0235 -0.6540 -1.2363 +62616TIP3 OH299454 5.246 7.290 16.377 0.0226 -0.8851 -0.5830 +62616TIP3 H199455 5.196 7.275 16.458 -1.5294 0.8999 -1.1163 +62616TIP3 H299456 5.332 7.253 16.395 0.7729 1.9456 3.1042 +62617TIP3 OH299457 7.500 7.554 9.199 0.1216 -0.0453 0.1150 +62617TIP3 H199458 7.451 7.626 9.160 -0.0275 -0.1768 0.0583 +62617TIP3 H299459 7.440 7.517 9.264 -0.0247 -0.4932 -0.2743 +62618TIP3 OH299460 1.155 2.068 8.423 0.5553 0.0698 -0.2946 +62618TIP3 H199461 1.172 2.163 8.420 -0.0297 0.2567 1.3488 +62618TIP3 H299462 1.242 2.029 8.418 0.7310 0.5876 -2.5726 +62619TIP3 OH299463 9.223 11.242 8.973 0.0441 -0.0794 -0.0387 +62619TIP3 H199464 9.264 11.272 9.055 -1.2519 1.4729 0.0833 +62619TIP3 H299465 9.138 11.207 9.000 0.6675 -2.0332 -0.4503 +62620TIP3 OH299466 10.814 10.196 14.917 -0.0913 -0.2450 -0.4933 +62620TIP3 H199467 10.822 10.101 14.923 -0.5107 -0.2284 0.7112 +62620TIP3 H299468 10.803 10.225 15.008 -1.5113 0.7991 -0.9594 +62621TIP3 OH299469 7.633 2.737 16.109 -0.4416 0.0615 0.3477 +62621TIP3 H199470 7.564 2.785 16.155 -1.0630 1.3574 -1.8120 +62621TIP3 H299471 7.626 2.647 16.142 -1.7434 0.6339 1.7262 +62622TIP3 OH299472 7.868 0.638 11.991 0.3604 -0.5480 0.0160 +62622TIP3 H199473 7.928 0.616 11.920 2.6208 -1.3553 2.0448 +62622TIP3 H299474 7.824 0.718 11.961 1.5994 -0.5737 -2.0621 +62623TIP3 OH299475 8.149 1.997 11.922 0.0148 -0.4750 0.1342 +62623TIP3 H199476 8.106 1.971 11.841 0.2450 0.0082 -0.1507 +62623TIP3 H299477 8.085 2.054 11.965 -0.6702 -1.8255 0.9726 +62624TIP3 OH299478 10.226 10.215 14.124 -0.7340 -0.0432 0.2074 +62624TIP3 H199479 10.216 10.246 14.215 -2.8703 0.9071 -0.3044 +62624TIP3 H299480 10.162 10.265 14.074 0.9768 0.0666 -2.0214 +62625TIP3 OH299481 9.670 5.649 14.670 0.1346 0.3407 -0.3628 +62625TIP3 H199482 9.678 5.594 14.592 -0.6665 -0.9378 0.4079 +62625TIP3 H299483 9.583 5.628 14.704 1.0432 -0.3323 1.7124 +62626TIP3 OH299484 0.730 1.410 13.990 0.2498 -0.1898 0.6767 +62626TIP3 H199485 0.676 1.342 14.032 0.9184 -0.2273 1.5078 +62626TIP3 H299486 0.816 1.370 13.981 1.0193 0.9367 2.3809 +62627TIP3 OH299487 7.104 11.249 13.323 0.0107 -0.2893 0.1809 +62627TIP3 H199488 7.154 11.167 13.330 0.1557 -0.1338 1.0522 +62627TIP3 H299489 7.098 11.265 13.229 3.1215 0.6003 0.0114 +62628TIP3 OH299490 4.875 7.502 13.687 -0.2734 -0.6413 0.2122 +62628TIP3 H199491 4.898 7.549 13.607 -1.9470 0.4838 0.3398 +62628TIP3 H299492 4.892 7.565 13.757 0.6997 -1.4429 0.7159 +62629TIP3 OH299493 1.261 11.208 13.086 -0.0649 -0.7670 0.4024 +62629TIP3 H199494 1.346 11.216 13.043 -0.9238 0.9583 -1.1005 +62629TIP3 H299495 1.210 11.151 13.030 -0.8878 0.7495 -0.4649 +62630TIP3 OH299496 6.086 10.572 14.827 0.2293 -0.7043 -0.2829 +62630TIP3 H199497 6.123 10.648 14.782 -0.3090 -0.9608 -1.1701 +62630TIP3 H299498 6.021 10.536 14.766 0.8460 -2.2017 -0.1023 +62631TIP3 OH299499 2.927 10.068 12.015 -0.0988 -0.0520 0.1620 +62631TIP3 H199500 2.973 10.148 11.990 -1.9435 0.5836 -1.4342 +62631TIP3 H299501 2.895 10.032 11.932 0.5678 -2.4141 0.8343 +62632TIP3 OH299502 7.366 11.222 13.545 0.3522 0.0456 0.0721 +62632TIP3 H199503 7.427 11.187 13.610 1.8667 0.8138 -0.8664 +62632TIP3 H299504 7.365 11.156 13.476 -0.3361 -0.2252 0.3361 +62633TIP3 OH299505 8.962 0.390 8.345 -0.2301 0.6501 -0.8721 +62633TIP3 H199506 8.936 0.434 8.265 -0.0030 1.6911 -0.3947 +62633TIP3 H299507 9.048 0.354 8.326 -0.0968 1.0531 -1.0405 +62634TIP3 OH299508 7.065 0.141 11.547 0.3651 0.3057 -0.1980 +62634TIP3 H199509 6.988 0.085 11.545 0.2407 0.3470 1.7016 +62634TIP3 H299510 7.045 0.211 11.485 -1.4530 0.7034 0.7544 +62635TIP3 OH299511 8.100 10.710 11.075 -0.1853 0.5697 0.1312 +62635TIP3 H199512 8.190 10.738 11.095 0.6279 -1.3051 -0.6591 +62635TIP3 H299513 8.067 10.676 11.159 0.0882 0.6032 0.2538 +62636TIP3 OH299514 4.736 8.907 15.684 -0.0550 0.0660 0.5257 +62636TIP3 H199515 4.810 8.958 15.718 0.4018 0.7669 -1.3908 +62636TIP3 H299516 4.761 8.886 15.594 -0.5329 -3.0238 0.9996 +62637TIP3 OH299517 3.228 2.950 9.859 0.5705 -0.4853 0.0159 +62637TIP3 H199518 3.225 3.038 9.898 -1.9649 0.0489 -1.1878 +62637TIP3 H299519 3.251 2.965 9.768 -0.2312 -0.9957 -0.2851 +62638TIP3 OH299520 6.988 0.914 7.307 0.1778 0.0811 -0.0040 +62638TIP3 H199521 6.978 0.824 7.277 0.1228 0.4217 -1.0501 +62638TIP3 H299522 6.902 0.954 7.294 0.3629 0.4491 -0.1154 +62639TIP3 OH299523 1.117 8.931 15.832 0.0795 0.4106 -0.6673 +62639TIP3 H199524 1.149 9.021 15.840 0.7990 -0.0216 3.1542 +62639TIP3 H299525 1.195 8.880 15.812 0.4868 0.2474 1.1511 +62640TIP3 OH299526 7.927 7.831 9.840 -0.0725 -0.3411 0.3550 +62640TIP3 H199527 8.013 7.869 9.857 0.1594 -1.6051 2.3060 +62640TIP3 H299528 7.866 7.905 9.849 0.6903 0.3146 0.1978 +62641TIP3 OH299529 4.328 6.825 15.048 -0.1665 -0.7386 0.4658 +62641TIP3 H199530 4.363 6.811 15.136 1.0901 -1.5659 -0.1458 +62641TIP3 H299531 4.316 6.920 15.042 2.2003 -0.3797 0.6396 +62642TIP3 OH299532 7.294 6.730 8.535 -0.6241 -0.1061 0.7045 +62642TIP3 H199533 7.285 6.641 8.500 -2.1844 0.5257 -0.6255 +62642TIP3 H299534 7.245 6.785 8.474 2.0318 2.0226 0.2641 +62643TIP3 OH299535 3.193 5.380 8.980 -0.2140 0.5675 -0.1005 +62643TIP3 H199536 3.173 5.332 9.061 -0.6551 0.8580 -0.0377 +62643TIP3 H299537 3.232 5.314 8.923 -4.7853 -1.1128 -1.7219 +62644TIP3 OH299538 7.122 11.069 11.322 -0.4306 -0.1557 -0.4294 +62644TIP3 H199539 7.123 11.104 11.233 1.1394 1.8567 0.3152 +62644TIP3 H299540 7.045 11.108 11.363 -0.3208 0.1090 -0.4732 +62645TIP3 OH299541 10.056 5.228 9.808 -1.1328 -0.1858 0.1634 +62645TIP3 H199542 9.993 5.206 9.740 -1.2854 0.1626 0.1894 +62645TIP3 H299543 10.039 5.165 9.878 -1.2049 -0.3245 0.0207 +62646TIP3 OH299544 8.567 8.362 11.529 0.4916 -0.0994 -0.2280 +62646TIP3 H199545 8.548 8.310 11.451 -1.4648 -0.0161 0.1559 +62646TIP3 H299546 8.505 8.434 11.526 0.0320 -0.3530 1.6465 +62647TIP3 OH299547 0.079 9.000 14.968 -0.2689 0.5333 0.3328 +62647TIP3 H199548 0.133 8.987 14.890 -0.8272 -1.0346 0.1699 +62647TIP3 H299549 0.009 9.060 14.939 1.3716 2.6705 0.5784 +62648TIP3 OH299550 10.910 11.224 14.213 -0.2507 -0.3968 -0.3779 +62648TIP3 H199551 10.877 11.250 14.127 -2.2049 -0.0323 0.4104 +62648TIP3 H299552 10.927 11.131 14.205 -1.9502 -0.7105 -0.7685 +62649TIP3 OH299553 3.823 3.707 9.771 0.3450 -0.3364 0.4159 +62649TIP3 H199554 3.895 3.727 9.831 0.4608 -0.9024 0.4781 +62649TIP3 H299555 3.756 3.667 9.827 -0.0052 0.1644 0.3524 +62650TIP3 OH299556 10.677 8.433 16.214 -0.1569 0.4070 -0.3384 +62650TIP3 H199557 10.671 8.481 16.297 -0.4582 -1.6373 0.9058 +62650TIP3 H299558 10.769 8.437 16.190 -0.0160 0.7834 0.2422 +62651TIP3 OH299559 6.105 5.535 9.224 0.0554 0.0270 -0.3365 +62651TIP3 H199560 6.167 5.477 9.267 0.1123 0.7429 0.5923 +62651TIP3 H299561 6.019 5.500 9.248 -0.0538 2.1867 3.1954 +62652TIP3 OH299562 10.955 9.266 13.812 0.4170 0.6433 0.1903 +62652TIP3 H199563 10.980 9.317 13.735 1.5940 1.9677 1.3691 +62652TIP3 H299564 10.925 9.332 13.875 1.8400 -0.0896 1.7224 +62653TIP3 OH299565 8.455 2.637 12.006 -0.4850 0.6195 -0.1679 +62653TIP3 H199566 8.487 2.727 12.014 0.3606 0.3424 -0.3638 +62653TIP3 H299567 8.395 2.626 12.080 -0.2499 1.2000 0.1143 +62654TIP3 OH299568 5.018 11.646 12.370 -0.4928 0.4878 0.3979 +62654TIP3 H199569 5.030 11.565 12.419 1.5489 1.7746 2.1727 +62654TIP3 H299570 4.928 11.640 12.337 -0.6615 -2.1284 1.0711 +62655TIP3 OH299571 4.748 8.107 12.687 -0.2536 0.1620 0.1943 +62655TIP3 H199572 4.753 8.149 12.601 1.4606 -1.2568 -0.4666 +62655TIP3 H299573 4.800 8.164 12.745 0.2039 0.1204 -0.1705 +62656TIP3 OH299574 0.311 10.690 7.554 -0.3051 0.4482 0.5540 +62656TIP3 H199575 0.311 10.633 7.477 -0.4817 0.2339 0.7107 +62656TIP3 H299576 0.384 10.659 7.606 1.1639 1.9448 -0.5060 +62657TIP3 OH299577 3.264 10.416 14.224 -0.1688 0.1007 -0.0336 +62657TIP3 H199578 3.256 10.456 14.310 2.1687 1.3122 -0.3093 +62657TIP3 H299579 3.229 10.481 14.163 -0.1249 0.0110 -0.1572 +62658TIP3 OH299580 8.119 10.972 12.439 -0.0573 0.0216 -0.3162 +62658TIP3 H199581 8.071 10.933 12.366 -1.5159 -1.6102 1.4064 +62658TIP3 H299582 8.064 11.045 12.467 -0.7467 -0.8263 0.6101 +62659TIP3 OH299583 3.667 10.524 9.426 -0.3188 0.0517 0.3205 +62659TIP3 H199584 3.671 10.508 9.332 0.7119 1.5374 0.0840 +62659TIP3 H299585 3.722 10.455 9.464 -0.5498 -0.4128 -0.1761 +62660TIP3 OH299586 6.111 3.155 8.062 0.1616 -0.5754 -0.1623 +62660TIP3 H199587 6.201 3.179 8.040 -0.7889 1.8011 -1.8663 +62660TIP3 H299588 6.118 3.066 8.097 2.9430 -1.2183 -2.0084 +62661TIP3 OH299589 6.481 7.148 12.913 0.2160 0.0671 0.4255 +62661TIP3 H199590 6.456 7.213 12.847 -1.6771 -1.4455 -0.4337 +62661TIP3 H299591 6.497 7.200 12.992 -0.6734 1.6276 -0.3668 +62662TIP3 OH299592 7.939 2.473 15.601 0.1794 0.0443 0.2908 +62662TIP3 H199593 7.968 2.390 15.638 2.0402 -0.2141 -1.5870 +62662TIP3 H299594 7.954 2.465 15.507 0.1305 2.4134 -0.0003 +62663TIP3 OH299595 0.918 9.366 11.839 0.6808 0.5501 -0.2155 +62663TIP3 H199596 0.955 9.373 11.751 1.3424 0.4422 0.0446 +62663TIP3 H299597 0.829 9.334 11.826 1.8306 -2.8853 -0.6877 +62664TIP3 OH299598 4.111 7.940 13.443 0.4270 -0.5656 -0.4222 +62664TIP3 H199599 4.102 7.994 13.365 -1.9235 1.7467 1.2709 +62664TIP3 H299600 4.175 7.986 13.497 0.0911 -0.7015 0.1006 +62665TIP3 OH299601 7.849 10.230 11.281 -0.3924 0.5725 -0.0666 +62665TIP3 H199602 7.794 10.228 11.359 0.2381 0.7434 0.3907 +62665TIP3 H299603 7.938 10.211 11.313 -0.4015 -1.3328 -1.0069 +62666TIP3 OH299604 5.334 5.513 12.101 0.0300 -0.0889 -0.5904 +62666TIP3 H199605 5.335 5.419 12.114 -1.1424 -0.1691 -0.9848 +62666TIP3 H299606 5.326 5.550 12.189 1.0312 -0.3221 -0.3876 +62667TIP3 OH299607 10.648 3.259 11.095 -0.7852 -0.0330 0.0391 +62667TIP3 H199608 10.655 3.263 11.190 -1.8431 2.4369 0.0911 +62667TIP3 H299609 10.559 3.290 11.076 0.1441 1.7671 -1.8032 +62668TIP3 OH299610 10.614 9.590 9.546 0.4717 0.0397 -0.0318 +62668TIP3 H199611 10.663 9.523 9.499 0.7170 0.0421 0.2147 +62668TIP3 H299612 10.678 9.659 9.563 0.9982 -0.9086 2.2578 +62669TIP3 OH299613 4.276 9.781 13.837 0.7780 -0.5511 -0.4836 +62669TIP3 H199614 4.339 9.712 13.819 0.3051 -0.4332 -2.9555 +62669TIP3 H299615 4.208 9.738 13.890 0.8088 -1.8330 -1.4331 +62670TIP3 OH299616 10.466 5.757 11.888 0.2908 0.0674 0.3369 +62670TIP3 H199617 10.461 5.671 11.847 3.9546 0.1649 -0.6925 +62670TIP3 H299618 10.423 5.816 11.825 0.0829 -0.6427 -0.1934 +62671TIP3 OH299619 5.768 4.788 9.141 -0.5869 0.4957 0.4087 +62671TIP3 H199620 5.725 4.747 9.216 -0.3256 -4.1006 -1.5894 +62671TIP3 H299621 5.860 4.795 9.167 -0.4786 -1.1426 0.6070 +62672TIP3 OH299622 5.297 4.470 14.920 0.0095 0.0748 -0.1554 +62672TIP3 H199623 5.307 4.412 14.995 1.4527 -0.7944 -0.9931 +62672TIP3 H299624 5.206 4.502 14.927 -0.4030 -1.2618 1.0217 +62673TIP3 OH299625 1.532 8.985 13.169 0.3654 -0.1370 -0.0912 +62673TIP3 H199626 1.484 9.000 13.088 -0.3612 -0.8559 0.1883 +62673TIP3 H299627 1.498 9.050 13.230 0.3690 -0.0806 -0.1502 +62674TIP3 OH299628 5.761 1.802 10.579 0.0759 -0.1749 -0.2683 +62674TIP3 H199629 5.817 1.794 10.501 2.2504 0.1034 1.1625 +62674TIP3 H299630 5.710 1.721 10.580 2.0026 -1.4781 -0.5818 +62675TIP3 OH299631 7.222 0.314 7.630 -0.2136 0.1531 0.0802 +62675TIP3 H199632 7.134 0.302 7.664 -0.1403 2.2884 1.1778 +62675TIP3 H299633 7.275 0.248 7.675 -0.8439 0.3475 1.1189 +62676TIP3 OH299634 11.094 1.708 13.966 -0.2844 0.0959 -0.2995 +62676TIP3 H199635 11.184 1.718 13.998 -1.0238 1.1122 1.5539 +62676TIP3 H299636 11.060 1.632 14.012 -1.0821 1.0635 0.7648 +62677TIP3 OH299637 4.843 0.251 11.874 0.2517 0.0135 -0.0737 +62677TIP3 H199638 4.807 0.315 11.935 -0.1383 -1.0524 0.8606 +62677TIP3 H299639 4.876 0.303 11.801 0.7580 1.3348 1.0503 +62678TIP3 OH299640 3.422 4.227 11.061 -0.2808 0.0590 0.4988 +62678TIP3 H199641 3.369 4.173 11.002 -0.7865 -0.6151 1.5275 +62678TIP3 H299642 3.470 4.163 11.114 0.2419 0.6499 0.7402 +62679TIP3 OH299643 3.068 9.420 15.384 -0.1355 -0.5875 0.3800 +62679TIP3 H199644 3.010 9.396 15.457 1.2708 -0.3394 1.6327 +62679TIP3 H299645 3.020 9.394 15.306 -2.2691 0.3268 1.3099 +62680TIP3 OH299646 6.965 8.870 16.063 0.2237 -0.2285 -0.1137 +62680TIP3 H199647 6.922 8.904 15.985 -2.9093 1.3417 2.1161 +62680TIP3 H299648 7.030 8.937 16.086 -1.1122 0.9420 0.3735 +62681TIP3 OH299649 10.218 8.520 12.391 0.5107 1.3264 0.0611 +62681TIP3 H199650 10.160 8.463 12.341 1.3760 -0.6793 1.2655 +62681TIP3 H299651 10.160 8.589 12.424 -0.9535 0.0833 0.1961 +62682TIP3 OH299652 9.122 7.390 11.606 0.0456 0.2422 -0.0760 +62682TIP3 H199653 9.130 7.463 11.545 0.3008 -0.2487 -0.6416 +62682TIP3 H299654 9.212 7.362 11.621 -0.1326 -1.0896 -1.2723 +62683TIP3 OH299655 8.909 5.440 10.895 0.2228 -0.1659 -0.7824 +62683TIP3 H199656 8.909 5.437 10.990 0.9903 -1.0594 -0.7952 +62683TIP3 H299657 8.979 5.501 10.873 0.7059 -0.7147 -0.7800 +62684TIP3 OH299658 10.617 9.848 15.556 -0.2469 -0.2177 -0.0264 +62684TIP3 H199659 10.541 9.869 15.503 0.1173 -3.4423 -2.1486 +62684TIP3 H299660 10.581 9.812 15.638 -0.8190 3.2808 1.4176 +62685TIP3 OH299661 6.852 4.563 8.056 -0.7514 -0.0652 -0.3287 +62685TIP3 H199662 6.811 4.481 8.026 -0.3503 -0.8392 1.1388 +62685TIP3 H299663 6.939 4.536 8.087 -0.9901 0.7190 1.1099 +62686TIP3 OH299664 4.164 8.028 15.055 0.1441 -0.2272 -0.0436 +62686TIP3 H199665 4.177 8.110 15.101 -0.4218 0.1687 -0.5674 +62686TIP3 H299666 4.069 8.020 15.047 0.1704 -1.1846 0.4382 +62687TIP3 OH299667 2.723 4.913 12.777 0.0837 0.5660 0.2162 +62687TIP3 H199668 2.664 4.852 12.821 1.5055 -0.1254 1.2184 +62687TIP3 H299669 2.773 4.859 12.716 1.1335 0.7561 0.8824 +62688TIP3 OH299670 11.108 6.562 13.849 0.0195 -0.6769 -0.0169 +62688TIP3 H199671 11.085 6.485 13.900 -0.8652 -0.3842 0.0451 +62688TIP3 H299672 11.181 6.534 13.794 0.4131 -1.2456 0.7720 +62689TIP3 OH299673 2.487 4.803 12.972 -0.1744 0.3741 -0.0715 +62689TIP3 H199674 2.404 4.795 12.923 0.3589 -1.8161 -0.7163 +62689TIP3 H299675 2.465 4.858 13.047 -1.9266 0.7870 -0.8303 +62690TIP3 OH299676 6.834 0.603 10.201 0.0514 -0.5365 0.0369 +62690TIP3 H199677 6.750 0.643 10.224 -0.2944 -2.0455 1.5787 +62690TIP3 H299678 6.816 0.552 10.122 -0.8315 -1.8154 1.0222 +62691TIP3 OH299679 1.683 2.854 11.208 -0.2149 0.1555 0.5802 +62691TIP3 H199680 1.611 2.841 11.145 0.2445 -2.3740 0.4769 +62691TIP3 H299681 1.696 2.767 11.247 3.4259 0.2423 -0.1161 +62692TIP3 OH299682 8.509 1.421 12.548 -0.1514 -0.6453 0.6728 +62692TIP3 H199683 8.426 1.420 12.500 -0.5424 2.2608 1.0654 +62692TIP3 H299684 8.509 1.341 12.599 -1.6527 -1.8064 -1.0299 +62693TIP3 OH299685 2.081 7.880 13.869 0.2258 -0.2799 0.3525 +62693TIP3 H199686 2.109 7.923 13.788 0.4761 0.5200 0.8567 +62693TIP3 H299687 2.031 7.947 13.916 -1.6507 -1.3446 -0.0269 +62694TIP3 OH299688 1.584 5.279 10.573 -0.1029 0.1166 0.2602 +62694TIP3 H199689 1.512 5.315 10.625 -0.6587 0.8096 -0.9353 +62694TIP3 H299690 1.652 5.346 10.578 -0.3333 0.3964 -0.2598 +62695TIP3 OH299691 1.309 5.854 10.376 -1.0212 0.1837 0.3986 +62695TIP3 H199692 1.405 5.846 10.372 -1.1863 -1.7626 -2.3606 +62695TIP3 H299693 1.285 5.811 10.458 0.3842 -0.5525 0.4589 +62696TIP3 OH299694 2.947 9.416 7.884 0.0654 0.0552 -0.1295 +62696TIP3 H199695 2.939 9.472 7.806 1.4370 -0.4375 -0.6627 +62696TIP3 H299696 3.038 9.429 7.913 0.0942 -1.0920 0.3539 +62697TIP3 OH299697 10.003 3.172 10.576 -0.3128 0.2627 -0.5450 +62697TIP3 H199698 9.989 3.257 10.619 1.6039 -0.8697 2.6345 +62697TIP3 H299699 10.055 3.193 10.498 0.6836 1.9589 0.5070 +62698TIP3 OH299700 2.960 8.477 10.903 -0.0064 0.0578 -0.9049 +62698TIP3 H199701 2.929 8.440 10.820 0.5959 2.2183 -2.1771 +62698TIP3 H299702 2.887 8.465 10.964 0.0126 -2.7397 -1.3124 +62699TIP3 OH299703 11.327 0.408 10.142 0.1063 -0.1316 -0.3449 +62699TIP3 H199704 11.396 0.446 10.087 -0.6243 1.3923 -0.2431 +62699TIP3 H299705 11.326 0.315 10.119 2.2692 -0.2260 -0.2721 +62700TIP3 OH299706 1.927 5.771 13.621 0.2819 0.5411 0.2337 +62700TIP3 H199707 1.915 5.703 13.688 0.8527 1.0612 0.8781 +62700TIP3 H299708 2.005 5.818 13.649 1.1455 0.1158 -1.3664 +62701TIP3 OH299709 9.056 2.326 7.943 -0.2147 -0.3630 0.1106 +62701TIP3 H199710 8.969 2.350 7.975 -0.0741 -1.8797 1.8052 +62701TIP3 H299711 9.066 2.234 7.967 1.3008 -0.6364 -1.3744 +62702TIP3 OH299712 0.769 0.469 13.510 0.4730 0.2345 -0.4778 +62702TIP3 H199713 0.751 0.443 13.600 -1.6597 1.3123 -0.5369 +62702TIP3 H299714 0.721 0.406 13.456 1.0123 0.1325 -0.8523 +62703TIP3 OH299715 3.077 3.771 10.562 0.4094 0.7250 -0.6160 +62703TIP3 H199716 3.123 3.689 10.542 -2.5375 -1.3288 0.3326 +62703TIP3 H299717 3.061 3.811 10.477 0.8455 -0.3025 -1.1979 +62704TIP3 OH299718 7.162 9.647 13.727 -0.6416 0.1037 0.0936 +62704TIP3 H199719 7.194 9.590 13.797 -1.2652 0.7780 0.9614 +62704TIP3 H299720 7.234 9.652 13.665 0.8618 1.3566 1.8395 +62705TIP3 OH299721 6.672 5.150 12.373 0.2582 0.1330 0.0370 +62705TIP3 H199722 6.725 5.215 12.418 0.1662 0.6551 -0.5873 +62705TIP3 H299723 6.600 5.201 12.335 -0.2947 -0.4606 0.2662 +62706TIP3 OH299724 4.918 2.502 11.868 0.2989 0.0818 -0.3239 +62706TIP3 H199725 4.880 2.462 11.946 1.3843 -1.4315 -0.5148 +62706TIP3 H299726 5.007 2.466 11.864 0.6421 1.0168 -1.6285 +62707TIP3 OH299727 7.177 9.748 16.261 0.2842 0.0647 0.3108 +62707TIP3 H199728 7.231 9.679 16.298 -0.0838 -0.5451 -0.2743 +62707TIP3 H299729 7.131 9.707 16.189 -0.0927 0.8720 0.0751 +62708TIP3 OH299730 2.359 10.130 12.958 0.4991 -0.0919 -0.5507 +62708TIP3 H199731 2.362 10.053 12.901 2.3104 -1.3593 1.1385 +62708TIP3 H299732 2.440 10.177 12.940 -0.4207 1.2756 -1.2981 +62709TIP3 OH299733 2.911 9.385 11.610 -0.2005 0.1614 0.6670 +62709TIP3 H199734 2.857 9.331 11.668 -1.9499 -0.0933 -1.1137 +62709TIP3 H299735 2.866 9.469 11.607 0.4107 0.4879 0.4313 +62710TIP3 OH299736 7.044 6.905 10.152 -0.8031 -0.8762 -0.5279 +62710TIP3 H199737 6.989 6.942 10.221 -0.9059 -1.1309 -0.4738 +62710TIP3 H299738 7.022 6.812 10.150 -0.6795 -0.9020 -0.7919 +62711TIP3 OH299739 5.310 9.599 12.901 0.0477 0.5905 0.0864 +62711TIP3 H199740 5.244 9.592 12.832 0.2358 -0.1583 -0.0282 +62711TIP3 H299741 5.382 9.543 12.871 1.3600 2.5012 -0.4749 +62712TIP3 OH299742 6.857 6.825 9.746 -0.8811 -0.0185 0.1569 +62712TIP3 H199743 6.804 6.780 9.811 1.2332 -1.3318 1.0674 +62712TIP3 H299744 6.908 6.889 9.796 0.8063 -1.0772 -0.1253 +62713TIP3 OH299745 11.381 8.480 9.652 0.6122 0.0337 -0.3937 +62713TIP3 H199746 11.407 8.427 9.577 -3.4449 -1.3746 -1.0800 +62713TIP3 H299747 11.310 8.535 9.619 0.2321 1.0377 1.9095 +62714TIP3 OH299748 9.232 3.919 7.384 -0.1867 -0.1809 0.5566 +62714TIP3 H199749 9.327 3.922 7.397 -0.0302 -0.7924 -0.3582 +62714TIP3 H299750 9.212 3.826 7.379 -0.8228 -0.0496 0.5752 +62715TIP3 OH299751 6.993 9.540 12.126 0.1964 -0.4368 -0.1271 +62715TIP3 H199752 7.014 9.613 12.185 -0.1307 1.0368 -1.7339 +62715TIP3 H299753 6.983 9.582 12.040 -1.5128 -2.1923 -0.8361 +62716TIP3 OH299754 11.114 5.244 14.995 -0.1342 0.4428 0.1592 +62716TIP3 H199755 11.069 5.312 15.044 1.3153 1.6036 -0.0143 +62716TIP3 H299756 11.130 5.174 15.058 0.4223 1.2896 0.9876 +62717TIP3 OH299757 5.501 5.607 14.297 0.0037 0.9153 0.2396 +62717TIP3 H199758 5.506 5.512 14.309 -0.5603 0.9139 0.4902 +62717TIP3 H299759 5.553 5.642 14.369 0.2446 0.7966 0.1251 +62718TIP3 OH299760 6.490 5.790 14.702 0.2667 0.0337 0.4855 +62718TIP3 H199761 6.494 5.741 14.620 -1.1726 0.2015 0.2900 +62718TIP3 H299762 6.549 5.743 14.760 0.5718 -0.6553 -0.3620 +62719TIP3 OH299763 2.205 1.398 7.838 -0.1990 -0.2071 -0.1612 +62719TIP3 H199764 2.163 1.349 7.909 -1.0969 0.3949 -0.2638 +62719TIP3 H299765 2.133 1.422 7.779 0.5212 -0.6249 -1.2368 +62720TIP3 OH299766 11.679 2.453 10.433 0.1458 -0.1694 -0.0989 +62720TIP3 H199767 11.747 2.388 10.417 -0.3785 -0.6223 -0.5366 +62720TIP3 H299768 11.611 2.406 10.481 1.6794 1.1444 3.7352 +62721TIP3 OH299769 8.280 1.987 9.973 -0.2393 0.8344 -0.5389 +62721TIP3 H199770 8.274 2.083 9.972 1.0397 0.9362 0.3437 +62721TIP3 H299771 8.285 1.964 10.065 -0.3207 -0.0827 -0.7548 +62722TIP3 OH299772 8.379 1.793 11.340 0.2294 -0.0768 -0.3074 +62722TIP3 H199773 8.352 1.883 11.322 -0.6341 -0.3625 -0.5130 +62722TIP3 H299774 8.459 1.802 11.392 0.1525 0.8068 -0.3193 +62723TIP3 OH299775 7.882 1.450 13.433 -0.3363 -0.5198 -0.0277 +62723TIP3 H199776 7.828 1.417 13.361 -0.4078 -0.7334 0.1225 +62723TIP3 H299777 7.828 1.518 13.473 0.5790 1.1489 -1.5159 +62724TIP3 OH299778 7.784 9.280 13.137 0.1080 0.0008 0.1571 +62724TIP3 H199779 7.849 9.251 13.073 -0.2616 0.9095 -0.6564 +62724TIP3 H299780 7.813 9.242 13.220 0.3742 -1.5726 -0.6019 +62725TIP3 OH299781 8.019 4.289 11.330 0.1907 -0.2639 0.2075 +62725TIP3 H199782 8.041 4.343 11.254 -1.5390 -0.2239 -0.3117 +62725TIP3 H299783 8.012 4.352 11.402 0.5764 -0.1336 0.1354 +62726TIP3 OH299784 3.459 0.515 14.764 0.1561 0.3176 0.3169 +62726TIP3 H199785 3.508 0.474 14.835 -0.2486 -0.5690 0.1034 +62726TIP3 H299786 3.456 0.448 14.695 0.2563 1.0411 -0.3992 +62727TIP3 OH299787 6.893 9.628 9.748 0.7024 0.5663 0.2273 +62727TIP3 H199788 6.882 9.554 9.807 0.6980 0.2289 -0.1938 +62727TIP3 H299789 6.840 9.698 9.787 0.0021 0.0802 0.1582 +62728TIP3 OH299790 10.131 7.415 12.766 0.2378 0.1118 0.1642 +62728TIP3 H199791 10.132 7.421 12.861 -0.2253 1.2754 0.1110 +62728TIP3 H299792 10.042 7.385 12.745 -0.6705 2.6567 0.0061 +62729TIP3 OH299793 2.723 8.642 8.958 -0.0191 0.5574 -0.2968 +62729TIP3 H199794 2.692 8.727 8.928 1.6913 0.8656 -1.3250 +62729TIP3 H299795 2.810 8.632 8.918 0.9907 -0.4803 1.9775 +62730TIP3 OH299796 5.777 0.979 14.999 -0.0811 0.1049 -0.1336 +62730TIP3 H199797 5.764 1.033 15.077 0.1581 -0.9018 0.6248 +62730TIP3 H299798 5.689 0.946 14.977 0.0207 -0.5721 0.4396 +62731TIP3 OH299799 4.767 3.068 13.131 0.3656 0.4574 -0.1440 +62731TIP3 H199800 4.757 3.159 13.101 -1.8894 0.4603 0.4911 +62731TIP3 H299801 4.769 3.075 13.227 0.2670 -0.1639 -0.0928 +62732TIP3 OH299802 4.195 8.086 13.232 0.3020 0.0084 0.1542 +62732TIP3 H199803 4.157 8.117 13.150 0.3571 -1.2698 -0.3783 +62732TIP3 H299804 4.246 8.160 13.264 -1.5102 1.3159 0.2105 +62733TIP3 OH299805 10.830 9.036 13.882 0.2106 0.1977 -0.1244 +62733TIP3 H199806 10.888 9.105 13.849 -0.7003 0.8644 -0.3894 +62733TIP3 H299807 10.837 9.043 13.977 1.7382 -0.7719 -0.1328 +62734TIP3 OH299808 6.463 8.358 10.165 -0.3287 0.5285 -0.3706 +62734TIP3 H199809 6.431 8.269 10.180 -1.1919 -0.0373 -4.3568 +62734TIP3 H299810 6.558 8.351 10.176 -0.5285 -0.4689 0.9526 +62735TIP3 OH299811 3.638 6.093 5.732 0.0138 0.2165 0.1311 +62735TIP3 H199812 3.585 6.061 5.659 -0.8935 3.4100 -0.7790 +62735TIP3 H299813 3.727 6.096 5.696 0.1638 -1.3472 0.3159 +62736TIP3 OH299814 6.624 2.090 11.308 0.1501 0.1536 0.1590 +62736TIP3 H199815 6.561 2.033 11.351 -1.8432 1.9901 -0.1629 +62736TIP3 H299816 6.648 2.044 11.228 0.8396 -1.4864 1.2553 +62737TIP3 OH299817 7.823 8.051 15.426 0.0751 -0.6568 0.0680 +62737TIP3 H199818 7.899 8.066 15.481 0.3041 0.9781 -0.6396 +62737TIP3 H299819 7.779 7.976 15.466 2.9079 -2.7593 -0.4477 +62738TIP3 OH299820 0.070 10.924 14.030 0.3378 0.4648 0.4267 +62738TIP3 H199821 0.119 10.844 14.051 0.1925 -0.1029 -1.2586 +62738TIP3 H299822 -0.019 10.894 14.014 -0.9207 1.5779 4.2182 +62739TIP3 OH299823 0.803 7.768 10.761 0.0683 -0.6758 -0.0572 +62739TIP3 H199824 0.842 7.768 10.848 -0.0418 1.3914 0.0412 +62739TIP3 H299825 0.877 7.776 10.701 0.0870 4.1911 0.1535 +62740TIP3 OH299826 10.159 11.108 9.940 -0.2889 -0.2778 -0.3508 +62740TIP3 H199827 10.220 11.132 10.009 1.5702 -3.0752 -0.8745 +62740TIP3 H299828 10.166 11.178 9.876 -0.9790 1.6445 1.5598 +62741TIP3 OH299829 5.507 11.208 9.185 -0.2497 0.0665 -0.7227 +62741TIP3 H199830 5.453 11.167 9.117 0.6617 -1.4266 -0.6027 +62741TIP3 H299831 5.589 11.230 9.140 -0.3698 0.8754 -0.5497 +62742TIP3 OH299832 0.118 6.288 12.878 0.2477 -0.1894 -0.3000 +62742TIP3 H199833 0.047 6.233 12.911 -0.1890 -0.6568 -1.9121 +62742TIP3 H299834 0.102 6.292 12.784 2.7892 -0.9480 -0.8316 +62743TIP3 OH299835 7.054 1.334 11.559 -0.6873 -0.4926 -0.1380 +62743TIP3 H199836 7.079 1.248 11.594 -0.2859 -0.4296 -0.2644 +62743TIP3 H299837 7.051 1.391 11.636 0.8078 -0.2075 -0.2435 +62744TIP3 OH299838 11.246 6.266 9.820 0.1145 0.0107 -0.5566 +62744TIP3 H199839 11.221 6.341 9.766 -0.9263 0.6324 0.7315 +62744TIP3 H299840 11.163 6.231 9.853 0.7317 0.3046 1.4597 +62745TIP3 OH299841 3.352 7.950 8.098 -0.0947 0.0352 0.2809 +62745TIP3 H199842 3.350 7.857 8.074 0.5906 -0.5463 2.2591 +62745TIP3 H299843 3.430 7.984 8.054 0.2270 -0.5888 0.3595 +62746TIP3 OH299844 4.722 10.479 9.702 -0.4741 0.4613 -0.4826 +62746TIP3 H199845 4.717 10.413 9.633 -1.8975 2.4026 -2.4110 +62746TIP3 H299846 4.771 10.438 9.772 0.5652 -1.8604 -2.4296 +62747TIP3 OH299847 2.900 3.030 13.067 0.1896 -0.4598 -0.8188 +62747TIP3 H199848 2.915 2.991 12.981 -1.0398 -0.3094 -1.1179 +62747TIP3 H299849 2.811 3.003 13.091 0.6610 -0.8469 0.6013 +62748TIP3 OH299850 8.549 0.146 12.430 -0.4632 -0.1364 0.0640 +62748TIP3 H199851 8.568 0.157 12.523 -2.3400 -1.7083 0.6975 +62748TIP3 H299852 8.486 0.215 12.410 0.3806 0.5738 -0.2330 +62749TIP3 OH299853 3.743 5.541 13.299 0.6858 0.1300 0.1455 +62749TIP3 H199854 3.747 5.555 13.394 -0.1980 0.9366 0.0812 +62749TIP3 H299855 3.737 5.629 13.262 0.9934 -0.1801 -0.6662 +62750TIP3 OH299856 2.904 11.061 10.782 0.4779 0.2184 0.0258 +62750TIP3 H199857 2.913 11.059 10.687 -1.6338 -0.1060 -0.2183 +62750TIP3 H299858 2.987 11.097 10.813 1.6746 -0.7679 -1.8454 +62751TIP3 OH299859 7.352 8.341 9.604 -0.2991 0.0198 0.2748 +62751TIP3 H199860 7.325 8.318 9.515 -0.3856 0.0340 0.2972 +62751TIP3 H299861 7.393 8.262 9.638 0.8016 0.3704 -0.1933 +62752TIP3 OH299862 9.981 3.948 9.867 -0.1948 -0.0322 -0.0673 +62752TIP3 H199863 9.957 3.978 9.954 -0.3357 -0.5801 0.0883 +62752TIP3 H299864 9.973 3.853 9.871 1.4911 -0.2079 -0.1700 +62753TIP3 OH299865 4.412 3.595 11.058 -0.4940 0.7504 -0.6496 +62753TIP3 H199866 4.325 3.555 11.065 0.7659 -2.1572 -0.6825 +62753TIP3 H299867 4.443 3.569 10.972 0.2552 2.2254 -0.8571 +62754TIP3 OH299868 11.525 8.793 12.755 0.4960 0.1539 -0.7071 +62754TIP3 H199869 11.457 8.791 12.823 1.4893 0.6052 0.3475 +62754TIP3 H299870 11.497 8.727 12.691 -0.9831 0.4231 -0.3731 +62755TIP3 OH299871 10.195 8.533 16.502 0.0843 -0.2363 0.7287 +62755TIP3 H199872 10.201 8.616 16.549 1.8929 -0.4993 1.0263 +62755TIP3 H299873 10.101 8.520 16.488 -0.4073 0.6076 2.8885 +62756TIP3 OH299874 1.185 1.997 14.034 -0.2177 0.3528 0.3212 +62756TIP3 H199875 1.163 2.080 13.991 -1.1619 0.1818 0.4591 +62756TIP3 H299876 1.228 2.023 14.116 -1.8909 0.7562 1.1059 +62757TIP3 OH299877 10.223 9.294 11.628 0.1750 0.5008 0.0135 +62757TIP3 H199878 10.132 9.293 11.659 -0.3185 1.0169 -1.3433 +62757TIP3 H299879 10.252 9.203 11.639 -1.6692 -0.5454 -2.6960 +62758TIP3 OH299880 0.762 10.090 12.836 -0.0940 -0.6028 -0.2897 +62758TIP3 H199881 0.851 10.056 12.827 0.3406 -0.0115 1.3338 +62758TIP3 H299882 0.720 10.031 12.899 -0.0267 0.5048 0.8536 +62759TIP3 OH299883 7.668 4.368 12.093 -0.3604 0.3672 -0.5699 +62759TIP3 H199884 7.584 4.379 12.136 -0.0776 0.1286 0.0519 +62759TIP3 H299885 7.651 4.305 12.023 -0.7883 0.6479 -0.7234 +62760TIP3 OH299886 4.726 6.949 12.229 0.0594 0.1983 0.3742 +62760TIP3 H199887 4.762 6.873 12.274 -1.3280 0.1486 1.4564 +62760TIP3 H299888 4.679 6.998 12.297 -0.4426 1.1633 -0.6233 +62761TIP3 OH299889 4.603 4.698 8.600 -0.2537 0.1939 -0.2171 +62761TIP3 H199890 4.659 4.665 8.529 0.4148 -2.9380 1.5387 +62761TIP3 H299891 4.553 4.621 8.628 0.3744 0.8911 3.4074 +62762TIP3 OH299892 6.370 3.951 8.483 0.4178 -0.3789 0.0222 +62762TIP3 H199893 6.438 3.968 8.549 -0.4836 2.1085 0.3846 +62762TIP3 H299894 6.296 3.916 8.534 0.6251 -0.9903 -0.0787 +62763TIP3 OH299895 1.055 7.951 10.744 -0.0999 0.3257 0.3372 +62763TIP3 H199896 0.994 8.017 10.778 -1.3028 -1.2200 1.3631 +62763TIP3 H299897 1.115 8.000 10.689 -1.7148 2.0809 0.0193 +62764TIP3 OH299898 10.867 1.479 12.003 -0.1429 -0.1035 0.0595 +62764TIP3 H199899 10.799 1.426 11.961 -1.1767 -0.0694 1.6210 +62764TIP3 H299900 10.905 1.530 11.931 -2.2372 0.3976 -0.7545 +62765TIP3 OH299901 10.722 7.006 11.463 -0.1558 -0.4401 0.2889 +62765TIP3 H199902 10.747 7.066 11.533 0.1793 -0.0602 -0.1452 +62765TIP3 H299903 10.758 7.046 11.384 0.4367 -1.4200 0.0378 +62766TIP3 OH299904 8.289 3.012 12.264 0.0235 0.3339 0.0748 +62766TIP3 H199905 8.270 3.103 12.285 0.8577 0.6830 -0.6384 +62766TIP3 H299906 8.206 2.966 12.280 -0.2572 1.1146 0.9504 +62767TIP3 OH299907 4.038 1.864 9.834 0.3120 -0.2286 -0.1880 +62767TIP3 H199908 4.061 1.780 9.794 -1.9929 -0.8357 -0.3898 +62767TIP3 H299909 4.039 1.847 9.928 -1.1372 -0.8233 -0.2509 +62768TIP3 OH299910 5.334 11.324 13.641 0.4043 0.7064 0.0807 +62768TIP3 H199911 5.275 11.399 13.649 0.4897 0.9323 -1.1140 +62768TIP3 H299912 5.374 11.314 13.727 -0.2407 1.5037 0.4787 +62769TIP3 OH299913 5.731 10.657 12.995 -0.1378 0.1644 -0.3875 +62769TIP3 H199914 5.777 10.653 12.911 -1.5278 2.0787 -1.3042 +62769TIP3 H299915 5.801 10.660 13.060 0.9820 -1.9197 -1.3696 +62770TIP3 OH299916 9.579 10.503 10.099 -0.1321 -0.0365 0.0910 +62770TIP3 H199917 9.541 10.423 10.063 -0.5535 0.0629 0.3152 +62770TIP3 H299918 9.665 10.510 10.056 0.0289 -0.7582 0.2897 +62771TIP3 OH299919 9.940 1.363 8.625 0.1824 0.4960 -0.7739 +62771TIP3 H199920 9.881 1.438 8.612 0.2264 0.8563 0.8680 +62771TIP3 H299921 9.882 1.294 8.657 0.5948 0.8269 0.7671 +62772TIP3 OH299922 3.601 3.474 14.481 0.2525 -0.0911 -0.0584 +62772TIP3 H199923 3.587 3.456 14.388 0.4811 1.7559 -0.4819 +62772TIP3 H299924 3.632 3.391 14.517 -0.1370 -0.9233 -1.5507 +62773TIP3 OH299925 8.621 8.551 16.332 0.1591 0.3690 -0.0988 +62773TIP3 H199926 8.685 8.621 16.320 -0.3889 0.9259 0.1479 +62773TIP3 H299927 8.660 8.493 16.396 0.9956 -0.0204 -0.9406 +62774TIP3 OH299928 9.061 3.153 10.527 0.4542 0.1623 0.0296 +62774TIP3 H199929 9.098 3.186 10.610 1.3040 -0.9149 0.1088 +62774TIP3 H299930 9.064 3.228 10.468 -0.0876 0.9297 0.9457 +62775TIP3 OH299931 8.682 1.340 15.018 0.3517 -0.0783 -0.6684 +62775TIP3 H199932 8.729 1.395 15.081 0.5020 -0.4080 -0.4894 +62775TIP3 H299933 8.595 1.330 15.055 0.2151 0.3186 -0.8716 +62776TIP3 OH299934 10.589 8.168 0.588 -0.1322 -0.1008 0.3529 +62776TIP3 H199935 10.565 8.253 0.623 -1.5915 0.3098 -1.4581 +62776TIP3 H299936 10.613 8.186 0.497 -1.1537 -1.6858 -0.2771 +62777TIP3 OH299937 6.548 1.239 8.147 -0.3702 0.3547 -0.6771 +62777TIP3 H199938 6.603 1.314 8.170 -0.0806 -0.1763 0.4432 +62777TIP3 H299939 6.552 1.234 8.052 1.1998 0.5839 -0.6533 +62778TIP3 OH299940 9.617 4.616 9.426 -0.0037 0.1805 0.2813 +62778TIP3 H199941 9.676 4.683 9.392 -0.6006 0.4436 -0.2621 +62778TIP3 H299942 9.670 4.565 9.487 1.7363 -1.5395 -2.4462 +62779TIP3 OH299943 9.201 0.694 9.136 0.3617 0.3634 0.0766 +62779TIP3 H199944 9.163 0.703 9.049 0.8725 0.3728 -0.1546 +62779TIP3 H299945 9.130 0.661 9.191 -0.2229 1.2163 -0.1420 +62780TIP3 OH299946 2.840 9.341 12.904 0.4211 0.5264 0.2852 +62780TIP3 H199947 2.909 9.317 12.843 0.2781 -1.6030 0.8768 +62780TIP3 H299948 2.881 9.403 12.964 1.6280 -0.1624 0.2004 +62781TIP3 OH299949 2.257 3.363 9.188 -0.0120 0.0595 0.5754 +62781TIP3 H199950 2.334 3.352 9.244 -1.0274 1.7311 2.4274 +62781TIP3 H299951 2.235 3.275 9.160 0.9390 -0.7870 2.2937 +62782TIP3 OH299952 2.931 5.825 12.088 -0.2525 0.4709 0.0274 +62782TIP3 H199953 2.929 5.784 12.001 0.4837 -0.8146 0.5901 +62782TIP3 H299954 3.006 5.885 12.083 -0.8926 1.2409 -0.5694 +62783TIP3 OH299955 9.754 3.558 12.758 -0.3283 -0.4004 -0.2215 +62783TIP3 H199956 9.843 3.535 12.733 -0.2884 -1.5066 0.8381 +62783TIP3 H299957 9.699 3.495 12.710 -0.5467 0.1766 -0.7489 +62784TIP3 OH299958 8.660 10.117 14.223 0.6789 -0.2544 -0.2148 +62784TIP3 H199959 8.606 10.196 14.214 0.0659 -0.7850 -1.4677 +62784TIP3 H299960 8.656 10.096 14.316 -0.4108 0.3351 -0.1076 +62785TIP3 OH299961 7.296 9.237 8.717 0.4778 0.2871 -0.1733 +62785TIP3 H199962 7.333 9.298 8.780 -0.7216 0.0198 0.8320 +62785TIP3 H299963 7.236 9.289 8.664 -1.5166 -0.1532 1.4968 +62786TIP3 OH299964 8.648 6.199 13.158 0.0490 0.1155 0.5268 +62786TIP3 H199965 8.682 6.275 13.111 0.7381 0.3824 1.4200 +62786TIP3 H299966 8.670 6.216 13.250 0.4930 -1.2973 0.7109 +62787TIP3 OH299967 10.091 4.217 14.105 -0.0643 0.2954 0.0280 +62787TIP3 H199968 10.186 4.215 14.109 0.0421 -2.9839 -0.9927 +62787TIP3 H299969 10.063 4.217 14.197 1.0531 -1.9275 0.4410 +62788TIP3 OH299970 1.188 7.697 13.002 -0.3071 -0.0220 -0.0014 +62788TIP3 H199971 1.247 7.665 12.933 0.0563 1.5689 -0.4737 +62788TIP3 H299972 1.244 7.706 13.079 0.1964 1.8160 -0.5411 +62789TIP3 OH299973 3.262 6.718 8.465 -0.0628 -0.0873 0.3454 +62789TIP3 H199974 3.227 6.774 8.395 -1.0098 1.1242 1.7436 +62789TIP3 H299975 3.201 6.644 8.470 0.1725 -0.3344 -0.2735 +62790TIP3 OH299976 6.977 1.577 13.541 -0.1525 0.4751 0.0077 +62790TIP3 H199977 7.016 1.586 13.453 -0.3673 1.7549 0.0241 +62790TIP3 H299978 6.893 1.535 13.525 -1.3756 3.0127 -0.7678 +62791TIP3 OH299979 9.324 9.387 13.860 0.5825 0.3901 -0.4462 +62791TIP3 H199980 9.280 9.320 13.913 0.9697 -0.1696 -0.8182 +62791TIP3 H299981 9.256 9.419 13.801 0.2641 0.6909 0.0753 +62792TIP3 OH299982 1.996 8.466 7.441 -0.3763 -0.4436 -0.4175 +62792TIP3 H199983 2.020 8.462 7.348 -3.4024 -1.7683 -1.2953 +62792TIP3 H299984 2.025 8.382 7.476 -2.8455 -1.8071 -1.3388 +62793TIP3 OH299985 8.915 3.265 11.969 -0.1506 -0.5596 0.1381 +62793TIP3 H199986 8.897 3.250 11.876 1.1671 -0.4621 -0.1592 +62793TIP3 H299987 8.911 3.360 11.979 2.4025 -0.3066 -0.4798 +62794TIP3 OH299988 6.136 0.831 14.543 -0.3396 0.0919 0.0329 +62794TIP3 H199989 6.231 0.827 14.532 -0.2430 0.1376 0.8271 +62794TIP3 H299990 6.115 0.924 14.540 -0.2287 0.1470 0.9178 +62795TIP3 OH299991 7.450 9.341 10.695 0.0934 0.2709 0.3242 +62795TIP3 H199992 7.374 9.328 10.751 -1.0206 -0.1575 -1.2092 +62795TIP3 H299993 7.489 9.253 10.686 -0.3011 0.1549 -0.3227 +62796TIP3 OH299994 9.053 2.677 13.156 -0.0588 -0.0523 -0.2300 +62796TIP3 H199995 9.012 2.597 13.126 0.9245 -0.1886 -1.2735 +62796TIP3 H299996 8.984 2.723 13.205 -0.7016 -1.3888 0.1622 +62797TIP3 OH299997 2.623 5.884 10.980 0.6058 -0.8899 -0.3084 +62797TIP3 H199998 2.696 5.822 10.975 0.5818 -0.8952 -0.6408 +62797TIP3 H299999 2.645 5.951 10.915 1.1849 0.0585 0.8202 +62798TIP3 OH2 0 3.309 2.861 8.554 0.4017 0.1228 -0.0903 +62798TIP3 H1 1 3.222 2.867 8.594 0.8254 -0.7906 1.0319 +62798TIP3 H2 2 3.296 2.889 8.463 -1.5389 -2.1664 -0.6187 +62799TIP3 OH2 3 11.136 9.768 13.490 -0.5259 -0.1830 0.0313 +62799TIP3 H1 4 11.048 9.732 13.478 0.1176 -1.0645 -2.9029 +62799TIP3 H2 5 11.122 9.862 13.501 -1.8626 -0.3009 -0.4679 +62800TIP3 OH2 6 7.732 4.335 9.995 0.6664 -0.3150 0.0878 +62800TIP3 H1 7 7.760 4.243 10.005 -0.3635 -0.7201 -0.6106 +62800TIP3 H2 8 7.676 4.335 9.917 1.0071 1.0029 -0.1821 +62801TIP3 OH2 9 9.005 11.411 10.704 -0.4032 0.0389 0.2794 +62801TIP3 H1 10 8.965 11.446 10.624 1.2796 0.4734 -0.4098 +62801TIP3 H2 11 8.962 11.327 10.717 -2.6373 1.1256 0.4660 +62802TIP3 OH2 12 5.645 4.604 12.895 0.2710 0.0959 -0.3450 +62802TIP3 H1 13 5.733 4.587 12.860 -0.3466 0.0365 -1.9522 +62802TIP3 H2 14 5.592 4.622 12.818 -1.5843 -1.8193 0.4060 +62803TIP3 OH2 15 3.162 6.008 6.673 0.0819 0.3324 0.3305 +62803TIP3 H1 16 3.228 6.077 6.675 1.6358 -1.0606 0.0878 +62803TIP3 H2 17 3.095 6.040 6.613 2.1227 0.5395 -2.0220 +62804TIP3 OH2 18 5.591 3.359 12.403 0.3968 0.2880 0.5029 +62804TIP3 H1 19 5.652 3.380 12.474 -0.0405 0.4324 0.8462 +62804TIP3 H2 20 5.573 3.266 12.414 1.4479 -0.0359 -0.3157 +62805TIP3 OH2 21 4.890 8.055 7.688 -0.1414 0.0900 -0.5386 +62805TIP3 H1 22 4.921 8.126 7.744 3.4200 -1.6981 0.0272 +62805TIP3 H2 23 4.919 8.080 7.600 -0.6867 0.2502 -0.6767 +62806TIP3 OH2 24 9.893 11.524 13.505 0.6869 -0.4250 -0.0505 +62806TIP3 H1 25 9.968 11.545 13.561 2.9763 1.1414 -3.4234 +62806TIP3 H2 26 9.859 11.609 13.477 -0.8235 -1.1502 -0.5342 +62807TIP3 OH2 27 2.698 9.840 14.343 0.1358 0.5242 0.0938 +62807TIP3 H1 28 2.655 9.755 14.354 -0.6072 0.8216 -0.4721 +62807TIP3 H2 29 2.734 9.837 14.254 0.2890 0.7244 0.1474 +62808TIP3 OH2 30 7.881 4.781 9.708 -0.3405 -0.4345 0.1786 +62808TIP3 H1 31 7.882 4.764 9.802 3.1035 0.9855 0.5436 +62808TIP3 H2 32 7.921 4.868 9.698 1.8224 -1.5583 -2.6642 +62809TIP3 OH2 33 1.327 10.615 14.026 -0.1028 0.3296 0.0912 +62809TIP3 H1 34 1.333 10.707 14.051 3.3112 0.0411 0.7682 +62809TIP3 H2 35 1.288 10.572 14.101 2.1405 0.7147 1.5699 +62810TIP3 OH2 36 9.435 1.664 14.789 -0.8075 -0.0327 0.0852 +62810TIP3 H1 37 9.391 1.716 14.856 -0.0636 0.0695 0.5025 +62810TIP3 H2 38 9.507 1.620 14.835 0.3011 0.7684 -0.8010 +62811TIP3 OH2 39 3.576 9.697 7.872 -0.0282 0.3698 0.4065 +62811TIP3 H1 40 3.525 9.766 7.831 0.9609 1.9733 1.7194 +62811TIP3 H2 41 3.664 9.734 7.880 0.6208 -1.1810 0.8268 +62812TIP3 OH2 42 9.148 6.234 15.363 0.2091 0.3758 -0.5794 +62812TIP3 H1 43 9.152 6.167 15.296 -0.8838 -0.1561 -0.1463 +62812TIP3 H2 44 9.238 6.240 15.397 0.5168 -0.1719 -1.2753 +62813TIP3 OH2 45 11.300 7.164 10.813 -0.0811 -0.4233 0.4786 +62813TIP3 H1 46 11.285 7.247 10.767 -1.0165 -0.9876 -0.2673 +62813TIP3 H2 47 11.372 7.123 10.765 0.5486 0.0556 0.9984 +62814TIP3 OH2 48 6.961 2.469 7.827 0.1698 0.5214 0.2113 +62814TIP3 H1 49 7.051 2.450 7.800 0.5072 -0.0985 1.6782 +62814TIP3 H2 50 6.938 2.549 7.780 1.6542 0.9503 0.1736 +62815TIP3 OH2 51 3.210 2.498 8.534 -0.3270 -0.5064 -0.1277 +62815TIP3 H1 52 3.247 2.543 8.610 -1.5750 -1.0699 0.8437 +62815TIP3 H2 53 3.261 2.417 8.527 -0.4366 -0.6161 0.3283 +62816TIP3 OH2 54 3.896 3.077 13.930 -0.1847 0.4626 0.0738 +62816TIP3 H1 55 3.918 3.111 14.017 0.9698 1.4334 -0.5771 +62816TIP3 H2 56 3.969 3.020 13.906 -0.3651 0.4101 -0.3701 +62817TIP3 OH2 57 7.963 7.428 9.309 0.1771 0.6728 -0.7344 +62817TIP3 H1 58 7.964 7.368 9.384 -1.2461 0.6248 -0.7356 +62817TIP3 H2 59 8.013 7.382 9.241 -1.3327 -0.8054 -0.9153 +62818TIP3 OH2 60 6.027 3.171 13.533 -0.2417 0.0208 0.1464 +62818TIP3 H1 61 5.999 3.252 13.491 1.6168 -0.1154 -1.4867 +62818TIP3 H2 62 6.031 3.107 13.462 1.0080 -0.7564 0.8721 +62819TIP3 OH2 63 3.937 5.332 8.824 -0.1449 -0.2514 0.0880 +62819TIP3 H1 64 3.891 5.382 8.891 -0.1547 1.5999 -1.2264 +62819TIP3 H2 65 3.895 5.246 8.826 0.0260 -0.3456 2.5866 +62820TIP3 OH2 66 5.174 1.639 12.583 0.2126 -0.3191 -0.2087 +62820TIP3 H1 67 5.103 1.628 12.646 -0.6920 -0.4904 -1.2329 +62820TIP3 H2 68 5.136 1.615 12.499 0.9141 1.4568 -1.0833 +62821TIP3 OH2 69 10.330 1.517 7.583 0.5802 0.0228 -0.3832 +62821TIP3 H1 70 10.268 1.512 7.511 -1.1341 0.8916 0.9639 +62821TIP3 H2 71 10.297 1.455 7.648 3.3016 -2.4294 -1.0925 +62822TIP3 OH2 72 2.375 0.103 9.685 -0.2376 -0.0464 1.3952 +62822TIP3 H1 73 2.410 0.032 9.739 -0.5368 -1.0028 0.3767 +62822TIP3 H2 74 2.308 0.061 9.630 -0.1541 0.9474 0.4937 +62823TIP3 OH2 75 5.650 5.334 10.803 -0.6074 -0.7569 0.3019 +62823TIP3 H1 76 5.672 5.243 10.822 -0.1645 -0.8854 -0.7505 +62823TIP3 H2 77 5.680 5.348 10.713 -0.6207 0.4452 0.4634 +62824TIP3 OH2 78 2.159 11.305 12.738 0.2466 -0.4771 -0.4910 +62824TIP3 H1 79 2.216 11.291 12.662 2.9111 1.8721 0.9216 +62824TIP3 H2 80 2.148 11.400 12.743 -0.4439 -0.6198 1.6204 +62825TIP3 OH2 81 3.612 2.387 10.559 0.2730 -0.1683 -0.1543 +62825TIP3 H1 82 3.696 2.433 10.555 0.8128 -1.0582 0.7229 +62825TIP3 H2 83 3.584 2.382 10.467 0.4171 1.4777 -0.3222 +62826TIP3 OH2 84 0.078 4.035 8.715 0.6503 -0.4984 -0.0298 +62826TIP3 H1 85 0.137 4.101 8.679 1.4152 -1.1907 -0.0624 +62826TIP3 H2 86 0.100 4.030 8.808 2.6002 -2.7036 -0.5247 +62827TIP3 OH2 87 1.351 10.129 7.394 -0.4990 0.5013 0.0049 +62827TIP3 H1 88 1.315 10.094 7.313 1.0437 -1.4839 0.0792 +62827TIP3 H2 89 1.422 10.187 7.366 0.2687 -0.4606 -0.1169 +62828TIP3 OH2 90 9.446 0.366 9.664 0.5691 0.0963 0.5761 +62828TIP3 H1 91 9.454 0.442 9.607 0.3612 0.2917 0.8056 +62828TIP3 H2 92 9.441 0.403 9.752 1.9833 -0.2357 0.8218 +62829TIP3 OH2 93 1.146 2.041 13.715 -0.1836 -0.0134 -0.3950 +62829TIP3 H1 94 1.109 2.120 13.677 1.4363 0.4128 -1.1592 +62829TIP3 H2 95 1.070 1.983 13.728 -1.0284 0.5068 -2.5862 +62830TIP3 OH2 96 4.979 5.551 13.622 -0.4367 0.0783 0.7626 +62830TIP3 H1 97 4.948 5.616 13.559 0.9456 -0.0383 -0.0734 +62830TIP3 H2 98 5.044 5.598 13.675 0.9300 -0.6905 -0.1558 +62831TIP3 OH2 99 0.555 10.692 14.116 -0.3459 0.5102 -0.3177 +62831TIP3 H1 100 0.628 10.718 14.060 1.1123 -0.2114 1.1459 +62831TIP3 H2 101 0.538 10.770 14.170 -0.3218 0.5167 -0.3200 +62832TIP3 OH2 102 7.526 2.092 9.132 -0.0761 -0.0988 0.2186 +62832TIP3 H1 103 7.578 2.084 9.052 -0.5347 -0.9220 -0.0100 +62832TIP3 H2 104 7.583 2.137 9.194 0.3134 0.4814 -0.5449 +62833TIP3 OH2 105 8.103 2.266 15.689 -0.3258 -0.5179 -0.2852 +62833TIP3 H1 106 8.097 2.311 15.773 -1.3521 0.2762 -0.7500 +62833TIP3 H2 107 8.107 2.173 15.711 0.9522 -0.2616 0.6723 +62834TIP3 OH2 108 4.499 8.672 12.673 0.1179 0.5356 0.3671 +62834TIP3 H1 109 4.509 8.722 12.593 2.9022 0.2482 0.4631 +62834TIP3 H2 110 4.534 8.728 12.742 0.4549 -0.3439 0.9294 +62835TIP3 OH2 111 2.802 4.871 7.280 -0.1861 -0.1799 0.2773 +62835TIP3 H1 112 2.739 4.905 7.217 -0.9967 -0.8693 0.6915 +62835TIP3 H2 113 2.872 4.833 7.225 0.0748 0.9136 -0.1802 +62836TIP3 OH2 114 6.476 8.311 9.650 -0.1549 0.1557 -0.0980 +62836TIP3 H1 115 6.569 8.333 9.642 0.4752 -1.6016 1.5422 +62836TIP3 H2 116 6.453 8.338 9.739 -1.2264 0.5493 -0.4794 +62837TIP3 OH2 117 6.137 3.677 14.263 -0.3324 0.8036 0.2381 +62837TIP3 H1 118 6.067 3.731 14.301 1.3517 3.1026 0.2936 +62837TIP3 H2 119 6.185 3.643 14.338 -0.6515 0.2006 0.1809 +62838TIP3 OH2 120 0.461 0.184 14.059 0.0209 0.1864 -0.2379 +62838TIP3 H1 121 0.422 0.152 14.140 -0.0986 -2.3390 -1.1947 +62838TIP3 H2 122 0.552 0.203 14.081 -0.3495 0.8482 0.7691 +62839TIP3 OH2 123 0.361 0.129 11.885 0.5920 0.5248 0.6141 +62839TIP3 H1 124 0.276 0.086 11.884 0.3015 1.0957 -0.0241 +62839TIP3 H2 125 0.357 0.190 11.958 0.6838 0.1060 0.9726 +62840TIP3 OH2 126 7.297 10.699 9.337 -0.0694 0.2513 0.2041 +62840TIP3 H1 127 7.272 10.748 9.415 1.0241 -0.3362 0.9633 +62840TIP3 H2 128 7.391 10.684 9.348 0.1329 0.2590 -1.2958 +62841TIP3 OH2 129 7.914 4.967 8.205 0.5871 0.0567 0.5187 +62841TIP3 H1 130 7.943 4.946 8.116 -0.6286 0.3032 0.0411 +62841TIP3 H2 131 7.844 4.905 8.223 0.3966 0.4160 1.0506 +62842TIP3 OH2 132 3.967 5.146 10.888 -0.2543 -0.4167 -0.2703 +62842TIP3 H1 133 3.943 5.180 10.802 0.1159 1.0167 0.1672 +62842TIP3 H2 134 3.889 5.159 10.941 -0.9967 -2.6258 -0.6955 +62843TIP3 OH2 135 9.900 8.523 10.624 -0.3312 -0.3209 0.2834 +62843TIP3 H1 136 9.834 8.570 10.572 0.7811 0.0973 -0.7982 +62843TIP3 H2 137 9.945 8.592 10.673 1.6958 -0.0870 -1.7493 +62844TIP3 OH2 138 1.199 2.112 7.713 -0.1665 -0.5047 -0.6593 +62844TIP3 H1 139 1.270 2.105 7.649 0.5024 2.0088 -0.3074 +62844TIP3 H2 140 1.164 2.024 7.720 2.6637 -1.7677 -1.1554 +62845TIP3 OH2 141 3.231 9.548 8.062 -0.6087 0.0433 -0.1536 +62845TIP3 H1 142 3.215 9.640 8.079 -2.1274 -0.3135 0.5008 +62845TIP3 H2 143 3.251 9.544 7.968 -0.4542 1.0328 -0.1732 +62846TIP3 OH2 144 0.935 4.691 14.514 -0.3928 -0.1380 -0.3019 +62846TIP3 H1 145 0.877 4.753 14.469 2.0648 1.6584 -1.2091 +62846TIP3 H2 146 0.923 4.711 14.607 -0.9072 0.5005 -0.4920 +62847TIP3 OH2 147 1.352 11.370 14.095 0.5404 -0.3354 0.2358 +62847TIP3 H1 148 1.332 11.462 14.082 -0.2697 -0.2965 1.5345 +62847TIP3 H2 149 1.399 11.343 14.016 0.4828 1.0930 -0.2994 +62848TIP3 OH2 150 4.024 8.354 13.683 -0.5796 0.1692 -0.3630 +62848TIP3 H1 151 4.106 8.403 13.694 -0.1169 -0.3537 -1.3764 +62848TIP3 H2 152 4.048 8.263 13.700 -0.3015 -0.3847 -3.2577 +62849TIP3 OH2 153 3.975 3.803 13.747 -0.2080 -0.4494 -0.2150 +62849TIP3 H1 154 3.976 3.708 13.764 -0.5260 -0.7664 -1.8141 +62849TIP3 H2 155 4.040 3.815 13.678 -0.7309 0.3887 -0.5740 +62850TIP3 OH2 156 8.128 0.480 13.367 -0.5058 -0.1189 -0.5515 +62850TIP3 H1 157 8.049 0.510 13.412 -0.8675 -1.8060 0.0087 +62850TIP3 H2 158 8.155 0.402 13.416 1.7958 0.6730 -0.4363 +62851TIP3 OH2 159 2.359 5.156 13.621 0.4277 -0.7073 0.1027 +62851TIP3 H1 160 2.384 5.063 13.623 0.5906 -0.7146 -1.2689 +62851TIP3 H2 161 2.265 5.154 13.602 0.7170 -0.5991 -1.4890 +62852TIP3 OH2 162 5.285 3.735 8.421 -0.9196 0.2444 -0.6020 +62852TIP3 H1 163 5.235 3.657 8.445 0.3680 -0.4163 0.0011 +62852TIP3 H2 164 5.289 3.787 8.502 1.3834 -0.8583 0.0755 +62853TIP3 OH2 165 7.852 8.552 9.288 0.5343 0.0762 -0.4942 +62853TIP3 H1 166 7.848 8.647 9.281 -0.3706 0.2170 1.3188 +62853TIP3 H2 167 7.797 8.531 9.363 -0.2719 -1.9999 -1.5689 +62854TIP3 OH2 168 2.068 5.576 10.264 -0.2761 0.1512 0.0367 +62854TIP3 H1 169 1.990 5.530 10.295 -0.4411 0.0068 -0.5844 +62854TIP3 H2 170 2.086 5.642 10.331 0.1336 -0.9981 1.0931 +62855TIP3 OH2 171 1.258 1.845 12.211 -0.0840 -0.4725 0.3386 +62855TIP3 H1 172 1.189 1.846 12.145 1.5192 -1.9163 -1.4804 +62855TIP3 H2 173 1.215 1.813 12.290 -1.7526 -0.1300 -0.4008 +62856TIP3 OH2 174 9.148 11.356 12.936 0.2998 -0.3111 0.2333 +62856TIP3 H1 175 9.202 11.282 12.907 0.2606 -0.5822 0.8234 +62856TIP3 H2 176 9.187 11.381 13.020 0.6441 0.6899 -0.2061 +62857TIP3 OH2 177 1.617 7.076 13.175 0.1207 -0.3122 0.2975 +62857TIP3 H1 178 1.663 7.034 13.249 -0.9631 1.2086 1.9271 +62857TIP3 H2 179 1.526 7.083 13.205 0.0678 2.2706 -0.2830 +62858TIP3 OH2 180 3.812 5.031 9.112 0.0689 -0.4255 0.6211 +62858TIP3 H1 181 3.784 5.122 9.110 -1.6145 -0.8952 0.5833 +62858TIP3 H2 182 3.774 4.997 9.194 0.6641 -1.0872 0.6249 +62859TIP3 OH2 183 4.643 5.682 13.752 -0.0503 -0.8770 -0.3679 +62859TIP3 H1 184 4.644 5.637 13.668 -2.0243 -0.2793 -0.7721 +62859TIP3 H2 185 4.630 5.774 13.730 -0.6993 -0.7263 0.5660 +62860TIP3 OH2 186 7.973 10.094 9.965 0.2488 -0.3584 0.1951 +62860TIP3 H1 187 8.048 10.122 10.017 -0.7184 0.8639 1.0173 +62860TIP3 H2 188 7.953 10.169 9.909 -0.5477 -0.5216 0.2384 +62861TIP3 OH2 189 2.261 3.002 11.067 0.2366 -0.2470 0.1998 +62861TIP3 H1 190 2.233 2.988 10.976 -1.7346 -2.1896 1.0205 +62861TIP3 H2 191 2.232 3.091 11.087 2.1836 0.8641 -1.5077 +62862TIP3 OH2 192 5.297 8.689 8.166 -0.0578 -0.1170 -0.5011 +62862TIP3 H1 193 5.368 8.653 8.114 0.8233 -0.6640 1.0272 +62862TIP3 H2 194 5.238 8.615 8.180 0.0629 -0.1473 -0.1447 +62863TIP3 OH2 195 11.168 8.077 12.821 0.5269 0.1766 0.3188 +62863TIP3 H1 196 11.112 8.118 12.755 -0.0034 -1.6193 -0.4266 +62863TIP3 H2 197 11.252 8.067 12.778 0.6507 0.4729 0.4927 +62864TIP3 OH2 198 0.758 2.629 14.334 0.6898 0.2960 -0.1289 +62864TIP3 H1 199 0.776 2.661 14.246 -1.2087 -0.9809 -1.0325 +62864TIP3 H2 200 0.670 2.661 14.354 -0.0938 -1.8714 0.0816 +62865TIP3 OH2 201 8.707 1.866 14.181 -0.6079 -0.0842 0.0022 +62865TIP3 H1 202 8.621 1.824 14.188 -1.3811 0.8518 -2.6354 +62865TIP3 H2 203 8.722 1.905 14.268 -2.7003 -0.5192 0.6162 +62866TIP3 OH2 204 3.431 8.216 11.720 0.4077 -0.0961 -0.3337 +62866TIP3 H1 205 3.416 8.244 11.810 -1.0379 -1.8969 0.0433 +62866TIP3 H2 206 3.474 8.131 11.728 0.2165 -0.3055 -1.3479 +62867TIP3 OH2 207 10.685 5.103 11.850 -0.1049 0.3284 -0.3042 +62867TIP3 H1 208 10.670 5.182 11.901 0.6141 0.7106 -0.6776 +62867TIP3 H2 209 10.699 5.134 11.761 -1.0967 -0.3181 -0.7075 +62868TIP3 OH2 210 4.583 0.500 9.623 0.3333 -0.0271 0.0919 +62868TIP3 H1 211 4.520 0.518 9.554 0.6081 -0.2489 -0.2216 +62868TIP3 H2 212 4.661 0.551 9.599 -0.4549 2.1093 1.6645 +62869TIP3 OH2 213 3.112 7.017 8.736 -0.4032 0.2176 -0.2280 +62869TIP3 H1 214 3.178 6.951 8.755 -1.2962 -0.6130 0.0447 +62869TIP3 H2 215 3.158 7.081 8.680 0.2549 -1.0303 -1.1663 +62870TIP3 OH2 216 7.608 11.480 16.963 0.5629 -0.1659 0.2716 +62870TIP3 H1 217 7.661 11.552 16.997 -1.4132 1.0911 0.8749 +62870TIP3 H2 218 7.550 11.456 17.035 0.6045 -1.8381 -0.1999 +62871TIP3 OH2 219 1.585 5.394 10.030 -0.8057 0.3000 -0.1216 +62871TIP3 H1 220 1.494 5.385 10.003 -0.8291 1.7341 -0.6168 +62871TIP3 H2 221 1.630 5.429 9.952 -0.6852 3.6142 1.2605 +62872TIP3 OH2 222 5.627 1.937 12.733 0.3491 -0.2934 -0.6421 +62872TIP3 H1 223 5.537 1.963 12.714 0.4949 -0.4053 -1.5692 +62872TIP3 H2 224 5.657 1.897 12.651 1.2581 -0.2047 -0.3597 +62873TIP3 OH2 225 1.253 0.944 10.327 0.1977 -0.1052 -0.0925 +62873TIP3 H1 226 1.268 1.012 10.393 -3.2654 -0.1109 0.9350 +62873TIP3 H2 227 1.249 0.992 10.244 -0.7693 0.7811 0.4375 +62874TIP3 OH2 228 8.210 6.347 11.371 0.1745 -0.8447 0.0262 +62874TIP3 H1 229 8.295 6.391 11.368 0.3965 -1.2882 -0.3135 +62874TIP3 H2 230 8.147 6.416 11.350 0.2569 -0.0587 2.1444 +62875TIP3 OH2 231 10.034 10.963 14.160 -0.1401 0.4811 -0.0645 +62875TIP3 H1 232 10.072 11.007 14.237 -0.8590 0.6554 0.1967 +62875TIP3 H2 233 10.014 11.035 14.100 0.0307 0.3802 -0.2416 +62876TIP3 OH2 234 5.505 2.871 12.026 0.0637 -0.6530 -0.2585 +62876TIP3 H1 235 5.577 2.899 12.083 -0.0579 -0.4935 -0.1826 +62876TIP3 H2 236 5.545 2.808 11.966 0.6088 0.6116 -1.2522 +62877TIP3 OH2 237 1.764 4.242 8.448 -0.2894 -0.4124 -0.1132 +62877TIP3 H1 238 1.741 4.331 8.424 -0.7178 -0.4658 0.0931 +62877TIP3 H2 239 1.737 4.188 8.374 1.1236 -0.2423 -0.8037 +62878TIP3 OH2 240 6.600 4.893 9.421 0.2180 0.4246 0.2848 +62878TIP3 H1 241 6.665 4.883 9.351 -1.3431 -2.0128 -0.9779 +62878TIP3 H2 242 6.518 4.914 9.376 -0.8241 -1.1599 1.3084 +62879TIP3 OH2 243 5.210 8.942 10.513 -0.0981 -0.1024 0.2429 +62879TIP3 H1 244 5.193 8.997 10.589 1.5273 0.5578 0.1589 +62879TIP3 H2 245 5.175 8.992 10.439 -2.6190 -1.1958 0.5797 +62880TIP3 OH2 246 3.804 1.226 10.353 -0.2603 -0.4357 -0.4566 +62880TIP3 H1 247 3.817 1.181 10.436 0.3081 -0.1069 -0.3641 +62880TIP3 H2 248 3.737 1.174 10.308 -0.5487 -0.6317 0.1871 +62881TIP3 OH2 249 4.408 3.899 13.127 -0.1837 -0.0387 -0.4917 +62881TIP3 H1 250 4.371 3.939 13.048 -1.1467 -0.5914 -0.3309 +62881TIP3 H2 251 4.335 3.895 13.188 0.7805 1.3584 0.8468 +62882TIP3 OH2 252 8.307 9.649 15.674 0.0092 -0.1666 -0.3980 +62882TIP3 H1 253 8.335 9.559 15.656 2.2300 0.3366 0.2581 +62882TIP3 H2 254 8.310 9.692 15.588 0.9428 -0.2329 -0.4109 +62883TIP3 OH2 255 10.927 4.957 6.995 0.2145 0.6356 0.3351 +62883TIP3 H1 256 10.871 5.006 6.935 -0.1413 -0.9923 -0.7174 +62883TIP3 H2 257 10.876 4.879 7.018 0.7651 0.7087 1.9454 +62884TIP3 OH2 258 10.260 2.103 14.353 -0.4668 0.0709 0.2544 +62884TIP3 H1 259 10.269 2.161 14.429 -1.3455 -0.5122 0.8223 +62884TIP3 H2 260 10.171 2.068 14.361 -0.3546 -0.4553 -0.7240 +62885TIP3 OH2 261 2.967 2.445 13.774 0.0165 0.4071 -0.2939 +62885TIP3 H1 262 2.993 2.426 13.684 0.3315 0.6283 -0.2497 +62885TIP3 H2 263 2.878 2.411 13.780 -0.3329 1.1464 -0.9485 +62886TIP3 OH2 264 9.496 5.045 11.252 0.0267 -0.2424 0.3993 +62886TIP3 H1 265 9.435 5.115 11.233 0.8729 -0.2039 -2.7727 +62886TIP3 H2 266 9.582 5.087 11.250 0.5288 -1.2460 -1.3237 +62887TIP3 OH2 267 1.631 3.684 12.653 -0.6575 0.2759 0.6997 +62887TIP3 H1 268 1.662 3.629 12.725 -1.8764 -2.1001 -0.4757 +62887TIP3 H2 269 1.588 3.758 12.697 1.3505 0.5917 2.3346 +62888TIP3 OH2 270 6.524 0.863 11.852 -0.3400 0.3202 0.3560 +62888TIP3 H1 271 6.564 0.918 11.785 -2.7106 0.4161 -1.1085 +62888TIP3 H2 272 6.432 0.888 11.852 -0.3979 0.7339 4.1246 +62889TIP3 OH2 273 10.923 7.722 9.329 0.3040 0.1369 -0.2340 +62889TIP3 H1 274 10.887 7.634 9.319 -0.7698 0.6293 -0.9998 +62889TIP3 H2 275 10.862 7.765 9.389 0.3079 0.6152 -0.5668 +62890TIP3 OH2 276 0.632 1.611 11.637 0.6674 0.5746 0.2850 +62890TIP3 H1 277 0.592 1.556 11.704 1.4479 -0.9575 -0.4589 +62890TIP3 H2 278 0.561 1.669 11.608 -0.2412 -0.1942 0.9250 +62891TIP3 OH2 279 6.816 3.367 8.763 0.0072 -0.0542 0.1548 +62891TIP3 H1 280 6.724 3.342 8.777 -0.7212 1.5147 -1.4912 +62891TIP3 H2 281 6.842 3.319 8.685 0.6503 -0.5635 0.6662 +62892TIP3 OH2 282 1.117 6.357 10.012 0.5790 -0.1423 -0.2234 +62892TIP3 H1 283 1.079 6.420 10.073 1.6291 0.8928 -0.5975 +62892TIP3 H2 284 1.041 6.314 9.972 -0.1674 0.8582 0.0715 +62893TIP3 OH2 285 7.197 2.291 13.293 -0.1374 -0.1331 -0.5221 +62893TIP3 H1 286 7.265 2.289 13.225 -1.9188 0.1046 -2.3879 +62893TIP3 H2 287 7.122 2.247 13.253 -1.2551 -0.0008 1.3296 +62894TIP3 OH2 288 5.464 3.780 13.516 -0.3209 -0.0826 -0.2092 +62894TIP3 H1 289 5.463 3.705 13.457 -0.3296 0.2300 -0.6130 +62894TIP3 H2 290 5.423 3.851 13.466 2.2931 1.0267 -0.9912 +62895TIP3 OH2 291 6.360 0.565 11.747 0.3994 0.2200 0.1003 +62895TIP3 H1 292 6.315 0.581 11.830 1.1841 -0.6764 0.7318 +62895TIP3 H2 293 6.436 0.511 11.772 1.5339 1.2458 -0.9794 +62896TIP3 OH2 294 4.418 5.472 14.339 -0.5793 -0.0786 -0.0678 +62896TIP3 H1 295 4.350 5.466 14.406 -0.1800 -0.7401 0.2808 +62896TIP3 H2 296 4.478 5.400 14.358 2.1975 2.4884 1.8222 +62897TIP3 OH2 297 4.716 6.573 7.352 -0.1071 -0.4476 -0.0851 +62897TIP3 H1 298 4.724 6.492 7.402 1.2648 -1.3513 -1.6618 +62897TIP3 H2 299 4.729 6.643 7.416 -1.1643 -1.4445 1.2713 +62898TIP3 OH2 300 2.883 11.309 13.370 -0.2464 -0.3766 0.3324 +62898TIP3 H1 301 2.960 11.292 13.315 -0.3777 0.8722 -0.2487 +62898TIP3 H2 302 2.837 11.380 13.326 -1.9337 -1.3239 0.4926 +62899TIP3 OH2 303 5.757 3.874 12.763 0.1469 -0.1706 -0.1351 +62899TIP3 H1 304 5.691 3.865 12.694 -0.2818 -0.0944 0.2551 +62899TIP3 H2 305 5.801 3.957 12.744 0.3911 -0.4017 -0.6119 +62900TIP3 OH2 306 4.874 4.011 10.950 -0.3144 0.3290 0.2612 +62900TIP3 H1 307 4.872 3.916 10.935 0.2639 0.4326 -0.5082 +62900TIP3 H2 308 4.964 4.030 10.975 -0.9129 0.3707 2.7151 +62901TIP3 OH2 309 7.547 10.835 9.140 -0.6274 0.1361 0.1729 +62901TIP3 H1 310 7.550 10.787 9.222 -1.0755 -1.1134 -0.5202 +62901TIP3 H2 311 7.475 10.897 9.151 -0.9635 -0.3212 0.5706 +62902TIP3 OH2 312 5.067 7.643 14.943 0.0782 0.4840 -0.4956 +62902TIP3 H1 313 5.031 7.708 15.004 0.3277 1.3445 -1.2427 +62902TIP3 H2 314 5.142 7.686 14.903 0.4360 -0.3866 -0.7894 +62903TIP3 OH2 315 1.348 9.532 13.907 -0.0617 -0.3419 -0.0139 +62903TIP3 H1 316 1.381 9.539 13.997 0.8589 0.3511 -0.3851 +62903TIP3 H2 317 1.417 9.572 13.854 -1.0125 0.0935 -0.9406 +62904TIP3 OH2 318 9.386 8.244 12.543 -0.1775 -0.4408 -0.7485 +62904TIP3 H1 319 9.434 8.291 12.476 0.2336 -0.2601 -0.3273 +62904TIP3 H2 320 9.405 8.151 12.526 -0.1192 -0.3972 -0.9143 +62905TIP3 OH2 321 8.548 1.704 14.790 -0.8186 -0.7986 -0.1217 +62905TIP3 H1 322 8.585 1.616 14.783 0.9615 -0.0864 -0.1184 +62905TIP3 H2 323 8.456 1.693 14.767 -0.6142 -2.6405 -0.2054 +62906TIP3 OH2 324 4.047 9.753 15.075 0.4803 -0.4177 -0.2293 +62906TIP3 H1 325 4.089 9.819 15.129 -2.2708 -0.1344 1.7535 +62906TIP3 H2 326 4.074 9.669 15.114 -0.2211 -0.2617 0.6138 +62907TIP3 OH2 327 9.737 0.270 10.706 0.3784 -0.0253 0.0578 +62907TIP3 H1 328 9.650 0.252 10.743 -0.2076 -0.0519 -1.2797 +62907TIP3 H2 329 9.719 0.309 10.621 1.6847 1.0241 0.2312 +62908TIP3 OH2 330 7.560 2.782 15.430 0.0443 -0.0167 -0.3542 +62908TIP3 H1 331 7.494 2.788 15.499 -0.7963 -0.5281 -1.0836 +62908TIP3 H2 332 7.588 2.872 15.415 -0.4534 0.1992 -0.0019 +62909TIP3 OH2 333 2.370 2.316 12.695 -0.6297 0.2927 -0.5238 +62909TIP3 H1 334 2.397 2.326 12.787 -1.2797 -2.0644 0.0002 +62909TIP3 H2 335 2.447 2.281 12.651 -1.2277 -1.7592 -0.0815 +62910TIP3 OH2 336 1.988 8.790 11.630 -0.6674 -0.0902 -0.2160 +62910TIP3 H1 337 1.968 8.882 11.643 -1.2264 -0.3489 0.8325 +62910TIP3 H2 338 1.912 8.743 11.664 -0.1601 -0.9570 -0.2270 +62911TIP3 OH2 339 5.600 6.702 9.103 -0.2840 0.3826 0.3183 +62911TIP3 H1 340 5.616 6.742 9.018 -1.2734 0.7810 0.3121 +62911TIP3 H2 341 5.641 6.761 9.166 0.7400 -0.0812 0.1167 +62912TIP3 OH2 342 0.166 1.902 9.214 0.2107 0.3677 -0.6040 +62912TIP3 H1 343 0.126 1.883 9.129 -0.2093 -1.2219 -0.0835 +62912TIP3 H2 344 0.210 1.821 9.238 -0.0720 0.6427 0.9055 +62913TIP3 OH2 345 6.539 11.674 13.291 -0.0352 0.2418 -0.2890 +62913TIP3 H1 346 6.458 11.626 13.275 -0.3095 0.9047 -0.9471 +62913TIP3 H2 347 6.510 11.759 13.325 0.4001 0.3121 -0.0845 +62914TIP3 OH2 348 5.648 4.714 11.071 -0.0084 -0.2758 0.2014 +62914TIP3 H1 349 5.672 4.628 11.035 0.5629 -0.2978 0.6173 +62914TIP3 H2 350 5.557 4.704 11.099 0.4978 -1.2221 1.6312 +62915TIP3 OH2 351 10.933 1.647 14.617 -0.4342 0.7083 -0.0894 +62915TIP3 H1 352 10.911 1.655 14.710 0.7769 2.2561 0.1077 +62915TIP3 H2 353 10.966 1.558 14.607 -1.5629 0.1745 0.7220 +62916TIP3 OH2 354 5.668 3.939 11.011 -0.0117 0.9463 -0.4162 +62916TIP3 H1 355 5.687 3.940 10.917 -1.0405 2.5272 -0.6402 +62916TIP3 H2 356 5.594 3.880 11.020 2.9052 -3.0774 0.1184 +62917TIP3 OH2 357 9.172 3.155 14.111 0.4050 0.2208 0.2367 +62917TIP3 H1 358 9.122 3.235 14.131 0.6457 0.1972 0.9778 +62917TIP3 H2 359 9.243 3.185 14.054 -1.1559 0.0543 -1.9361 +62918TIP3 OH2 360 9.639 9.343 14.481 0.0327 -0.8088 0.2755 +62918TIP3 H1 361 9.641 9.431 14.443 -0.3800 -0.7479 0.3931 +62918TIP3 H2 362 9.701 9.293 14.428 -0.2141 -0.6136 -0.1990 +62919TIP3 OH2 363 11.628 2.375 14.923 0.7140 0.0059 -0.1761 +62919TIP3 H1 364 11.656 2.284 14.925 1.4765 0.2462 0.2487 +62919TIP3 H2 365 11.612 2.393 14.830 -0.0368 -0.7273 -0.1981 +62920TIP3 OH2 366 9.770 9.741 11.613 0.0246 0.1314 -0.5712 +62920TIP3 H1 367 9.747 9.805 11.546 -2.0505 0.2045 0.1140 +62920TIP3 H2 368 9.859 9.764 11.640 0.7412 0.3561 -2.9405 +62921TIP3 OH2 369 3.982 2.138 11.823 0.4912 -0.6082 -0.0404 +62921TIP3 H1 370 3.973 2.233 11.816 0.5995 -0.6017 -0.1017 +62921TIP3 H2 371 4.010 2.123 11.913 -0.2960 -0.6432 0.2055 +62922TIP3 OH2 372 0.464 4.393 9.457 -0.0642 0.1977 -0.7333 +62922TIP3 H1 373 0.475 4.479 9.496 -2.3892 0.6110 -0.8569 +62922TIP3 H2 374 0.462 4.333 9.531 2.0230 0.1279 -0.6701 +62923TIP3 OH2 375 0.651 8.614 9.611 -0.1280 -0.6307 -0.2770 +62923TIP3 H1 376 0.649 8.677 9.683 -0.2011 -2.2640 1.2318 +62923TIP3 H2 377 0.728 8.638 9.560 0.1028 0.4004 0.5229 +62924TIP3 OH2 378 9.315 9.504 12.169 0.6013 -0.2850 0.8138 +62924TIP3 H1 379 9.320 9.430 12.230 -1.3878 -1.3278 -0.1761 +62924TIP3 H2 380 9.222 9.513 12.151 0.9808 1.2943 -0.5251 +62925TIP3 OH2 381 9.578 3.799 13.039 -0.4947 0.0519 -0.0568 +62925TIP3 H1 382 9.644 3.855 12.997 -0.3185 -1.9785 -2.7886 +62925TIP3 H2 383 9.625 3.754 13.108 0.8267 -0.6512 -1.3520 +62926TIP3 OH2 384 8.261 11.329 10.595 -0.3018 0.6496 0.8971 +62926TIP3 H1 385 8.256 11.240 10.561 0.1330 1.3609 -1.1744 +62926TIP3 H2 386 8.182 11.339 10.648 0.8090 -1.7181 3.2914 +62927TIP3 OH2 387 3.675 2.883 8.382 -0.0317 0.2113 -0.3583 +62927TIP3 H1 388 3.687 2.916 8.293 2.8182 0.6784 0.0907 +62927TIP3 H2 389 3.743 2.927 8.433 1.2661 -3.1750 1.1545 +62928TIP3 OH2 390 6.961 8.176 8.740 -0.1674 -0.3317 0.5903 +62928TIP3 H1 391 6.933 8.171 8.831 -0.4090 -0.0309 0.5351 +62928TIP3 H2 392 7.009 8.259 8.735 0.0286 -0.4511 0.4936 +62929TIP3 OH2 393 11.442 1.283 13.263 0.1030 -0.0510 0.5110 +62929TIP3 H1 394 11.497 1.300 13.186 -0.6083 1.1241 0.2461 +62929TIP3 H2 395 11.504 1.280 13.336 0.5592 1.0937 0.2013 +62930TIP3 OH2 396 5.832 1.437 9.460 0.8170 -0.2590 0.2877 +62930TIP3 H1 397 5.876 1.359 9.427 -0.0390 -0.6490 0.0290 +62930TIP3 H2 398 5.741 1.426 9.433 0.5351 0.4656 0.9072 +62931TIP3 OH2 399 5.346 8.049 10.837 -0.2237 -0.7977 -0.0700 +62931TIP3 H1 400 5.260 8.074 10.871 0.2089 2.1120 -0.8501 +62931TIP3 H2 401 5.394 8.018 10.914 -1.8194 -2.1665 0.4311 +62932TIP3 OH2 402 9.652 6.377 12.102 -0.1489 -0.2489 -0.4624 +62932TIP3 H1 403 9.685 6.350 12.187 0.7820 -0.7615 -0.9775 +62932TIP3 H2 404 9.606 6.460 12.119 2.2262 1.0225 0.1409 +62933TIP3 OH2 405 4.601 5.491 12.640 -0.2492 0.1901 0.7217 +62933TIP3 H1 406 4.553 5.467 12.720 -2.7021 -0.2861 -0.7964 +62933TIP3 H2 407 4.541 5.547 12.592 -0.1667 -2.0394 -2.2340 +62934TIP3 OH2 408 0.737 2.027 8.757 0.5337 -0.5393 -0.6055 +62934TIP3 H1 409 0.684 2.097 8.796 0.7837 -0.2358 -0.8092 +62934TIP3 H2 410 0.800 2.073 8.701 0.2114 -0.9692 -1.3289 +62935TIP3 OH2 411 2.781 1.283 15.314 -0.1097 0.1873 -0.6653 +62935TIP3 H1 412 2.873 1.283 15.339 -0.4219 0.8623 0.5471 +62935TIP3 H2 413 2.748 1.368 15.343 -1.1352 -0.0809 -0.9966 +62936TIP3 OH2 414 2.565 4.469 7.394 0.1998 0.2230 -0.5576 +62936TIP3 H1 415 2.483 4.491 7.439 1.6630 1.7989 1.4950 +62936TIP3 H2 416 2.536 4.442 7.306 -2.6136 -0.9214 0.5876 +62937TIP3 OH2 417 1.832 11.137 8.269 -0.0527 -0.4114 0.3168 +62937TIP3 H1 418 1.922 11.105 8.279 0.3630 0.8804 0.8422 +62937TIP3 H2 419 1.822 11.150 8.175 -0.6436 -3.1567 -0.0881 +62938TIP3 OH2 420 4.748 4.695 14.791 -0.4593 0.1588 0.7104 +62938TIP3 H1 421 4.754 4.660 14.702 1.2510 -1.0681 1.2588 +62938TIP3 H2 422 4.679 4.642 14.832 -2.1310 1.5359 -0.1650 +62939TIP3 OH2 423 3.384 7.465 7.920 0.5031 0.3467 0.1092 +62939TIP3 H1 424 3.310 7.522 7.941 -1.7629 -1.6816 -1.8166 +62939TIP3 H2 425 3.396 7.411 7.998 1.7472 2.3380 1.4080 +62940TIP3 OH2 426 5.963 2.264 13.168 0.0131 0.0417 0.2366 +62940TIP3 H1 427 5.994 2.280 13.257 0.2408 -0.7048 0.3028 +62940TIP3 H2 428 5.915 2.343 13.144 0.5743 0.5517 0.7517 +62941TIP3 OH2 429 11.121 0.135 12.807 0.4694 0.5697 0.0356 +62941TIP3 H1 430 11.044 0.157 12.755 1.0990 0.5853 -0.8973 +62941TIP3 H2 431 11.193 0.130 12.744 1.1074 -0.1230 0.7986 +62942TIP3 OH2 432 0.146 2.341 9.950 0.7290 0.1556 -0.2314 +62942TIP3 H1 433 0.153 2.252 9.984 2.3245 0.2382 -0.2908 +62942TIP3 H2 434 0.171 2.333 9.858 -1.1669 0.3453 -0.8053 +62943TIP3 OH2 435 4.699 0.412 15.721 0.1787 0.2402 -0.3398 +62943TIP3 H1 436 4.739 0.455 15.797 2.2908 -0.9988 -0.6868 +62943TIP3 H2 437 4.762 0.424 15.650 -0.5523 -0.8701 -1.2104 +62944TIP3 OH2 438 11.387 2.820 11.125 0.1087 0.0013 -0.1594 +62944TIP3 H1 439 11.415 2.861 11.043 -0.0165 -0.8071 -0.6120 +62944TIP3 H2 440 11.388 2.726 11.107 0.1334 -0.1901 0.7832 +62945TIP3 OH2 441 6.180 5.536 13.524 -0.0333 0.3947 0.0399 +62945TIP3 H1 442 6.164 5.555 13.432 0.2048 -0.7163 -0.2503 +62945TIP3 H2 443 6.103 5.488 13.553 0.5005 -0.5036 0.0208 +62946TIP3 OH2 444 3.225 2.983 7.741 -0.4243 -0.1551 -0.1253 +62946TIP3 H1 445 3.142 2.953 7.778 0.4435 -0.6893 1.5115 +62946TIP3 H2 446 3.292 2.931 7.786 0.8856 1.1932 -0.4123 +62947TIP3 OH2 447 1.503 5.777 11.854 0.1763 0.5904 0.1807 +62947TIP3 H1 448 1.506 5.748 11.945 -2.0110 1.3797 0.5681 +62947TIP3 H2 449 1.429 5.729 11.816 2.8228 -2.0857 -2.1616 +62948TIP3 OH2 450 9.669 7.793 14.664 0.7272 -0.5108 0.0630 +62948TIP3 H1 451 9.626 7.864 14.616 2.6908 0.1596 -0.7859 +62948TIP3 H2 452 9.695 7.833 14.747 1.8620 -0.1947 -0.4283 +62949TIP3 OH2 453 3.005 11.236 13.597 -0.1034 0.1608 -0.2325 +62949TIP3 H1 454 2.956 11.270 13.672 -0.1306 0.9233 -0.5925 +62949TIP3 H2 455 2.945 11.243 13.523 -0.0136 -0.4234 -0.3675 +62950TIP3 OH2 456 8.016 5.448 10.359 0.1085 -0.2188 0.0440 +62950TIP3 H1 457 8.100 5.458 10.314 -0.4631 1.0597 -0.8059 +62950TIP3 H2 458 8.038 5.413 10.445 1.6727 1.6126 0.4349 +62951TIP3 OH2 459 9.552 0.612 14.145 0.7969 -0.7030 0.4445 +62951TIP3 H1 460 9.631 0.565 14.119 0.0851 -1.0955 -1.1406 +62951TIP3 H2 461 9.532 0.578 14.232 -0.8547 -5.1291 -1.3588 +62952TIP3 OH2 462 8.764 6.271 15.568 0.7573 -0.0015 0.3733 +62952TIP3 H1 463 8.804 6.311 15.491 3.5808 -0.1925 1.6293 +62952TIP3 H2 464 8.780 6.334 15.639 1.7179 -1.5013 1.5559 +62953TIP3 OH2 465 9.279 3.302 12.358 -0.0828 0.0826 0.1370 +62953TIP3 H1 466 9.306 3.393 12.341 0.9324 -0.5402 -1.8374 +62953TIP3 H2 467 9.218 3.281 12.288 1.9806 -1.6549 -1.2955 +62954TIP3 OH2 468 2.763 7.514 10.213 -0.5551 0.4205 -0.1767 +62954TIP3 H1 469 2.795 7.438 10.262 -1.0393 0.3330 0.0032 +62954TIP3 H2 470 2.727 7.572 10.280 -0.4346 0.6905 -0.3441 +62955TIP3 OH2 471 9.751 2.599 13.564 0.1979 0.4931 0.0453 +62955TIP3 H1 472 9.840 2.623 13.538 -0.8454 1.6676 -3.0059 +62955TIP3 H2 473 9.734 2.517 13.519 -0.4482 0.6158 0.0555 +62956TIP3 OH2 474 8.004 7.538 11.272 0.1821 -0.2598 0.1096 +62956TIP3 H1 475 7.946 7.462 11.273 -0.5659 0.2901 -0.0975 +62956TIP3 H2 476 7.993 7.577 11.359 4.0916 -2.9169 2.0867 +62957TIP3 OH2 477 10.819 6.977 15.455 -0.1259 -1.0295 0.1318 +62957TIP3 H1 478 10.809 6.985 15.550 2.8431 1.7540 0.3968 +62957TIP3 H2 479 10.732 6.995 15.420 -0.5551 1.9859 2.3105 +62958TIP3 OH2 480 6.208 9.493 16.509 -0.3780 -0.1931 -0.2033 +62958TIP3 H1 481 6.172 9.514 16.423 1.0827 -0.2070 -0.8473 +62958TIP3 H2 482 6.189 9.399 16.520 2.0566 -0.9729 -1.8984 +62959TIP3 OH2 483 10.622 9.079 12.226 -0.6491 -0.0591 -0.3229 +62959TIP3 H1 484 10.687 9.095 12.158 0.4820 -0.1143 0.7130 +62959TIP3 H2 485 10.565 9.155 12.224 0.1143 0.5190 -0.5126 +62960TIP3 OH2 486 9.601 7.307 7.998 -0.1737 -0.0723 -0.4390 +62960TIP3 H1 487 9.551 7.387 7.987 -0.1535 -0.1649 -1.3152 +62960TIP3 H2 488 9.550 7.254 8.059 -0.0238 0.7298 0.3932 +62961TIP3 OH2 489 7.180 6.428 14.919 0.0282 -0.2517 0.2504 +62961TIP3 H1 490 7.170 6.513 14.876 -0.7270 -0.1286 0.6576 +62961TIP3 H2 491 7.187 6.365 14.847 -0.1698 0.0693 -0.0489 +62962TIP3 OH2 492 6.938 5.510 8.478 0.5151 -0.1027 0.1606 +62962TIP3 H1 493 6.876 5.444 8.509 0.7141 -0.9688 -1.1722 +62962TIP3 H2 494 6.978 5.545 8.557 0.4508 -1.6406 0.9175 +62963TIP3 OH2 495 9.164 6.296 11.931 -0.0608 -0.0999 0.4873 +62963TIP3 H1 496 9.258 6.314 11.931 0.3922 -2.1622 1.8246 +62963TIP3 H2 497 9.125 6.376 11.967 1.0948 0.9737 -0.5394 +62964TIP3 OH2 498 8.557 11.449 15.755 0.7170 0.3421 0.0950 +62964TIP3 H1 499 8.559 11.408 15.841 -1.7658 -0.5646 -0.2028 +62964TIP3 H2 500 8.588 11.381 15.695 -0.5179 -0.1115 -0.0521 +62965TIP3 OH2 501 6.903 4.634 14.026 -0.0072 0.0351 0.1291 +62965TIP3 H1 502 6.821 4.669 14.059 0.7511 -0.0180 2.2192 +62965TIP3 H2 503 6.879 4.586 13.947 -1.8396 0.7294 0.2217 +62966TIP3 OH2 504 7.589 7.842 12.480 0.4838 0.2544 0.4487 +62966TIP3 H1 505 7.556 7.854 12.570 1.3636 -1.0873 0.9800 +62966TIP3 H2 506 7.680 7.871 12.484 0.6403 -0.1885 0.0900 +62967TIP3 OH2 507 2.299 7.506 15.682 0.1250 -0.4822 0.4753 +62967TIP3 H1 508 2.378 7.559 15.694 0.6011 -1.5119 2.2846 +62967TIP3 H2 509 2.244 7.527 15.758 -0.0288 -1.9479 0.7936 +62968TIP3 OH2 510 10.089 10.665 12.228 0.1500 0.1773 -0.2660 +62968TIP3 H1 511 10.123 10.589 12.276 -0.9216 -0.3317 -0.2867 +62968TIP3 H2 512 10.167 10.707 12.192 0.8787 -0.0999 0.9406 +62969TIP3 OH2 513 2.301 11.159 11.479 -0.0038 -0.2501 -0.1222 +62969TIP3 H1 514 2.378 11.205 11.446 0.0002 0.1823 0.4775 +62969TIP3 H2 515 2.289 11.086 11.418 -1.2899 1.7353 -2.4222 +62970TIP3 OH2 516 1.427 2.907 9.524 -0.2400 -0.8095 0.0276 +62970TIP3 H1 517 1.402 2.971 9.591 1.1813 -0.9443 0.7285 +62970TIP3 H2 518 1.522 2.897 9.535 -0.1871 -1.8296 -1.1470 +62971TIP3 OH2 519 4.872 2.757 12.301 0.2302 -0.2799 -0.2362 +62971TIP3 H1 520 4.782 2.778 12.278 -0.3079 0.0290 1.9642 +62971TIP3 H2 521 4.885 2.668 12.267 -1.4814 -1.0008 0.8549 +62972TIP3 OH2 522 7.453 1.127 9.063 0.4858 -0.3466 0.0364 +62972TIP3 H1 523 7.511 1.200 9.086 -0.8478 0.5752 0.6065 +62972TIP3 H2 524 7.365 1.164 9.069 -0.2198 -1.9879 0.2682 +62973TIP3 OH2 525 8.642 0.947 9.998 -0.0988 0.4117 0.1569 +62973TIP3 H1 526 8.674 0.857 10.003 -0.5250 0.2664 0.3427 +62973TIP3 H2 527 8.685 0.983 9.921 0.4494 0.1985 0.3607 +62974TIP3 OH2 528 4.582 1.431 10.708 0.0634 -0.2849 0.3910 +62974TIP3 H1 529 4.496 1.394 10.727 0.6943 -2.3319 -0.4547 +62974TIP3 H2 530 4.627 1.431 10.792 -0.1324 -1.0134 0.5061 +62975TIP3 OH2 531 2.130 5.042 14.957 0.3820 0.0146 0.3674 +62975TIP3 H1 532 2.110 4.961 15.004 0.9013 -0.0247 0.5308 +62975TIP3 H2 533 2.073 5.040 14.881 -0.6352 0.1943 1.1128 +62976TIP3 OH2 534 5.864 0.473 8.310 -0.5945 0.1713 -0.2763 +62976TIP3 H1 535 5.826 0.440 8.229 -0.1602 0.2076 -0.4979 +62976TIP3 H2 536 5.947 0.513 8.283 0.3705 -1.2983 0.3893 +62977TIP3 OH2 537 11.275 3.291 11.878 0.3226 0.4412 -0.1663 +62977TIP3 H1 538 11.351 3.344 11.857 0.0936 0.7882 -0.1242 +62977TIP3 H2 539 11.311 3.208 11.910 0.6863 0.7247 0.1651 +62978TIP3 OH2 540 1.148 1.235 8.292 -0.6383 -0.4595 0.8399 +62978TIP3 H1 541 1.196 1.153 8.279 0.1072 -0.0115 0.7286 +62978TIP3 H2 542 1.153 1.251 8.386 -0.6716 -0.4643 0.8427 +62979TIP3 OH2 543 10.506 5.593 11.639 0.4613 -0.5091 0.5183 +62979TIP3 H1 544 10.544 5.655 11.578 -1.1454 1.6006 1.5446 +62979TIP3 H2 545 10.515 5.508 11.596 0.5682 0.7148 -2.0389 +62980TIP3 OH2 546 3.901 10.326 16.172 0.5524 0.0746 0.3849 +62980TIP3 H1 547 3.877 10.301 16.261 1.8890 0.2807 0.8178 +62980TIP3 H2 548 3.890 10.421 16.170 -3.3736 -0.2269 -0.9101 +62981TIP3 OH2 549 5.073 3.368 10.044 -0.3437 0.1586 0.3883 +62981TIP3 H1 550 5.064 3.448 10.096 0.5822 -0.0338 0.8732 +62981TIP3 H2 551 5.044 3.393 9.957 0.0736 1.0822 0.4964 +62982TIP3 OH2 552 5.149 1.925 13.993 0.0262 -0.1849 -1.0190 +62982TIP3 H1 553 5.102 1.989 13.941 0.9771 1.1522 -0.2908 +62982TIP3 H2 554 5.135 1.951 14.084 1.1443 -0.4736 -0.7434 +62983TIP3 OH2 555 10.298 5.829 14.419 0.1701 -0.4321 0.1123 +62983TIP3 H1 556 10.214 5.827 14.372 0.6095 -2.1310 -0.7040 +62983TIP3 H2 557 10.361 5.796 14.355 0.9688 -1.8568 1.5538 +62984TIP3 OH2 558 11.468 10.952 14.292 0.1222 -0.6917 0.1818 +62984TIP3 H1 559 11.539 10.893 14.266 0.3042 0.2415 -1.6659 +62984TIP3 H2 560 11.505 11.040 14.281 -1.3852 -0.1730 -1.2219 +62985TIP3 OH2 561 5.171 6.702 10.869 0.0750 0.1252 0.0337 +62985TIP3 H1 562 5.215 6.682 10.787 -0.5190 -0.6942 -0.0961 +62985TIP3 H2 563 5.205 6.787 10.895 -0.2396 0.7040 -1.3978 +62986TIP3 OH2 564 8.844 5.210 10.141 -0.7119 -0.7251 0.4079 +62986TIP3 H1 565 8.865 5.277 10.075 -0.2803 -0.6544 0.6163 +62986TIP3 H2 566 8.773 5.247 10.192 -0.4750 -0.4270 0.5202 +62987TIP3 OH2 567 10.124 6.029 9.252 -0.3749 0.4329 -0.4393 +62987TIP3 H1 568 10.109 6.010 9.345 1.0633 0.7582 -0.1213 +62987TIP3 H2 569 10.078 5.958 9.206 0.7390 -1.0209 0.5892 +62988TIP3 OH2 570 11.242 6.551 8.600 -0.4759 -0.2460 0.4310 +62988TIP3 H1 571 11.261 6.467 8.641 1.2520 -0.1166 -0.0396 +62988TIP3 H2 572 11.160 6.579 8.641 0.5156 -0.6911 2.9436 +62989TIP3 OH2 573 8.444 10.309 14.868 0.2946 -0.5581 0.2273 +62989TIP3 H1 574 8.430 10.214 14.865 -0.1598 -0.4751 -2.4368 +62989TIP3 H2 575 8.434 10.338 14.778 -0.5156 2.1945 1.1037 +62990TIP3 OH2 576 2.441 0.871 11.804 -0.4321 -0.2378 0.1838 +62990TIP3 H1 577 2.364 0.899 11.855 -0.5883 1.8675 -1.0662 +62990TIP3 H2 578 2.512 0.869 11.868 -1.2432 -0.8627 1.0978 +62991TIP3 OH2 579 4.834 3.297 13.003 -0.1459 0.5895 -0.4199 +62991TIP3 H1 580 4.866 3.258 12.922 0.0054 -1.3044 0.5012 +62991TIP3 H2 581 4.864 3.388 12.999 -0.4664 0.6520 -2.6392 +62992TIP3 OH2 582 3.094 4.866 12.192 0.3375 -0.1365 0.0770 +62992TIP3 H1 583 3.166 4.814 12.155 -0.0474 1.3861 -3.1809 +62992TIP3 H2 584 3.017 4.810 12.180 0.1711 0.4403 -1.9046 +62993TIP3 OH2 585 4.174 11.049 11.496 -0.0897 0.0338 -0.0302 +62993TIP3 H1 586 4.081 11.074 11.495 -0.4360 -1.1945 0.4875 +62993TIP3 H2 587 4.213 11.105 11.563 -0.2375 1.2232 -0.8923 +62994TIP3 OH2 588 7.679 10.543 10.945 -0.0521 -0.3997 0.1505 +62994TIP3 H1 589 7.628 10.535 10.864 0.3912 -2.0953 0.0062 +62994TIP3 H2 590 7.640 10.618 10.990 -2.1700 -1.1418 -0.3043 +62995TIP3 OH2 591 0.600 6.880 13.117 0.4226 -0.2882 0.0868 +62995TIP3 H1 592 0.692 6.879 13.090 0.1665 0.2567 -0.8341 +62995TIP3 H2 593 0.584 6.969 13.146 0.1869 -0.3915 0.2804 +62996TIP3 OH2 594 1.946 11.668 10.153 -0.1151 0.0172 0.2348 +62996TIP3 H1 595 1.977 11.741 10.207 -1.6139 -0.2473 1.5432 +62996TIP3 H2 596 1.896 11.613 10.214 -1.0833 -0.7917 -1.2314 +62997TIP3 OH2 597 10.194 6.473 11.067 0.8325 -0.3118 -0.1166 +62997TIP3 H1 598 10.217 6.473 10.974 2.0420 1.3953 0.1475 +62997TIP3 H2 599 10.277 6.457 11.112 0.4100 -0.2598 0.6972 +62998TIP3 OH2 600 9.991 1.738 10.150 -0.0265 0.0645 -0.6736 +62998TIP3 H1 601 10.032 1.664 10.195 -2.1430 -0.7239 0.0878 +62998TIP3 H2 602 9.983 1.806 10.217 -0.1744 0.1198 -0.7449 +62999TIP3 OH2 603 2.672 10.784 9.565 0.2645 0.5353 0.4842 +62999TIP3 H1 604 2.711 10.834 9.637 -0.1163 -0.1478 1.1760 +62999TIP3 H2 605 2.670 10.846 9.492 0.4057 1.3276 1.1311 +63000TIP3 OH2 606 0.938 1.726 7.489 -0.2762 0.3461 -0.4814 +63000TIP3 H1 607 0.931 1.796 7.424 1.1011 1.6120 0.6721 +63000TIP3 H2 608 0.995 1.660 7.449 -0.6848 0.3876 -1.1359 +63001TIP3 OH2 609 4.903 7.807 11.474 0.1482 -0.5536 0.5928 +63001TIP3 H1 610 4.962 7.809 11.550 0.1841 -2.1096 0.6302 +63001TIP3 H2 611 4.943 7.868 11.412 1.3996 -1.0193 0.9132 +63002TIP3 OH2 612 9.744 7.950 10.519 0.5694 0.1008 -0.5255 +63002TIP3 H1 613 9.715 7.869 10.560 0.3409 0.3188 -0.2561 +63002TIP3 H2 614 9.786 8.000 10.590 0.6935 0.2278 -0.6851 +63003TIP3 OH2 615 0.129 1.127 11.065 0.6308 0.3405 0.7220 +63003TIP3 H1 616 0.210 1.098 11.108 1.0123 -0.9024 -0.7348 +63003TIP3 H2 617 0.127 1.077 10.983 -1.8352 0.0384 0.9147 +63004TIP3 OH2 618 6.784 5.155 15.410 0.6537 -0.0515 0.0668 +63004TIP3 H1 619 6.756 5.064 15.404 -0.2558 0.2839 -1.0684 +63004TIP3 H2 620 6.725 5.194 15.474 -0.1266 0.1376 -0.7409 +63005TIP3 OH2 621 4.063 1.198 9.736 -0.1015 0.6937 -0.2942 +63005TIP3 H1 622 4.067 1.246 9.653 -0.7184 -1.3878 -1.6083 +63005TIP3 H2 623 4.043 1.108 9.711 2.1255 -0.5476 1.9665 +63006TIP3 OH2 624 8.893 8.454 10.717 -0.0576 0.0714 0.1200 +63006TIP3 H1 625 8.953 8.526 10.739 -0.1863 0.1760 0.1325 +63006TIP3 H2 626 8.910 8.438 10.624 -0.1282 0.2138 0.0822 +63007TIP3 OH2 627 9.770 11.319 15.283 0.2814 0.0820 -0.0648 +63007TIP3 H1 628 9.837 11.388 15.290 0.4467 -0.0513 -0.2969 +63007TIP3 H2 629 9.776 11.272 15.366 0.1380 0.3726 0.1134 +63008TIP3 OH2 630 1.838 5.553 9.858 0.0094 1.0659 -0.0061 +63008TIP3 H1 631 1.772 5.538 9.790 -1.1397 -1.3109 1.4842 +63008TIP3 H2 632 1.916 5.580 9.811 -0.6295 -0.8048 -2.3204 +63009TIP3 OH2 633 9.895 8.484 14.255 0.5033 -0.4712 0.1456 +63009TIP3 H1 634 9.904 8.533 14.173 -0.8019 -0.3829 0.0445 +63009TIP3 H2 635 9.863 8.549 14.318 -0.1464 -0.9235 0.2927 +63010TIP3 OH2 636 10.183 4.416 13.179 0.3404 0.4059 0.2676 +63010TIP3 H1 637 10.217 4.347 13.123 -1.2763 0.4117 -0.7929 +63010TIP3 H2 638 10.196 4.384 13.268 -3.7330 -3.1975 -0.0977 +63011TIP3 OH2 639 1.350 5.667 12.743 -0.4029 -0.0875 0.1169 +63011TIP3 H1 640 1.356 5.700 12.653 -0.0555 0.5296 0.3642 +63011TIP3 H2 641 1.368 5.743 12.798 -1.4015 -0.2800 0.7316 +63012TIP3 OH2 642 4.045 0.907 14.876 -0.2241 -0.2081 -0.5185 +63012TIP3 H1 643 3.962 0.874 14.841 1.2704 -1.1856 -3.5265 +63012TIP3 H2 644 4.112 0.855 14.831 2.0604 1.3912 0.8420 +63013TIP3 OH2 645 7.121 11.494 9.253 0.3900 -0.0425 0.0845 +63013TIP3 H1 646 7.127 11.521 9.345 1.2661 0.5518 -0.1245 +63013TIP3 H2 647 7.189 11.427 9.244 0.5295 0.1331 -0.1927 +63014TIP3 OH2 648 7.753 11.529 8.669 0.0479 0.8866 0.0756 +63014TIP3 H1 649 7.808 11.606 8.682 -0.1486 1.1898 -0.8266 +63014TIP3 H2 650 7.749 11.488 8.755 0.9268 1.3648 0.3598 +63015TIP3 OH2 651 9.891 4.825 11.887 0.2918 0.2366 0.8686 +63015TIP3 H1 652 9.812 4.878 11.890 1.1164 1.5043 1.6966 +63015TIP3 H2 653 9.898 4.795 11.797 1.0482 3.6225 -0.3502 +63016TIP3 OH2 654 6.483 8.521 7.901 0.0556 -0.1979 -0.0595 +63016TIP3 H1 655 6.435 8.596 7.935 0.5300 0.2686 -0.3956 +63016TIP3 H2 656 6.569 8.526 7.944 -0.2899 -1.1974 0.7703 +63017TIP3 OH2 657 10.803 3.001 14.585 0.1037 -0.1228 0.1242 +63017TIP3 H1 658 10.809 3.054 14.506 1.7665 -0.8679 -0.3132 +63017TIP3 H2 659 10.711 3.001 14.608 -0.4212 0.1377 -1.8167 +63018TIP3 OH2 660 10.186 5.062 14.873 0.2765 -0.0343 0.2746 +63018TIP3 H1 661 10.178 4.994 14.940 -1.1887 -1.6586 -1.4242 +63018TIP3 H2 662 10.243 5.023 14.806 -0.3530 0.5055 -0.5951 +63019TIP3 OH2 663 1.058 1.059 9.645 -0.4724 0.7902 0.2704 +63019TIP3 H1 664 1.052 0.963 9.642 -1.2957 0.7470 2.1337 +63019TIP3 H2 665 1.037 1.087 9.556 0.1381 -0.7650 -0.3960 +63020TIP3 OH2 666 8.019 8.584 12.938 -0.1130 -0.1562 -0.4171 +63020TIP3 H1 667 8.016 8.548 13.027 -0.5472 0.1155 -0.3207 +63020TIP3 H2 668 7.939 8.635 12.930 -0.8501 -1.4319 -1.5033 +63021TIP3 OH2 669 2.940 11.681 9.563 -0.1167 -0.3602 0.3373 +63021TIP3 H1 670 2.887 11.630 9.624 0.6793 0.1894 1.5138 +63021TIP3 H2 671 2.938 11.630 9.482 0.5384 -2.2317 1.4294 +63022TIP3 OH2 672 10.120 9.282 14.612 -0.6605 0.2007 -0.4355 +63022TIP3 H1 673 10.202 9.249 14.575 -0.5944 2.1101 -2.1548 +63022TIP3 H2 674 10.053 9.219 14.584 0.2216 -1.8494 1.6920 +63023TIP3 OH2 675 9.688 10.376 14.574 0.8416 0.1960 0.3283 +63023TIP3 H1 676 9.758 10.438 14.594 0.2879 1.9738 -2.5570 +63023TIP3 H2 677 9.661 10.399 14.485 0.0877 -3.8093 -0.6673 +63024TIP3 OH2 678 7.786 1.058 13.249 0.7355 0.3770 0.3991 +63024TIP3 H1 679 7.702 1.015 13.237 -0.5770 2.8631 0.2003 +63024TIP3 H2 680 7.840 0.992 13.293 -0.8378 -1.7582 -0.7070 +63025TIP3 OH2 681 0.173 4.717 15.140 0.9771 -0.2021 0.0760 +63025TIP3 H1 682 0.265 4.692 15.144 1.3303 1.1506 1.8050 +63025TIP3 H2 683 0.173 4.811 15.161 -0.9470 -0.6322 2.4847 +63026TIP3 OH2 684 7.945 9.805 9.532 0.0757 -0.0010 -0.0727 +63026TIP3 H1 685 7.891 9.826 9.456 -0.3948 -0.4220 0.1402 +63026TIP3 H2 686 7.884 9.808 9.606 -0.2090 -2.7512 -0.0955 +63027TIP3 OH2 687 9.804 7.849 8.085 0.0641 -0.2474 0.4391 +63027TIP3 H1 688 9.798 7.777 8.022 -1.4650 0.5805 -0.3969 +63027TIP3 H2 689 9.746 7.824 8.156 1.6803 -1.1135 1.5208 +63028TIP3 OH2 690 6.713 1.752 8.908 -0.3091 0.2580 0.0191 +63028TIP3 H1 691 6.657 1.824 8.937 1.1718 0.5105 2.5444 +63028TIP3 H2 692 6.778 1.743 8.978 0.8189 -2.1623 -1.2398 +63029TIP3 OH2 693 0.915 5.691 14.480 0.3998 -0.3147 -0.1501 +63029TIP3 H1 694 0.823 5.690 14.505 0.6473 0.4240 0.8701 +63029TIP3 H2 695 0.938 5.784 14.478 0.9765 -0.4635 -0.9947 +63030TIP3 OH2 696 5.934 11.070 12.965 -0.4793 0.2308 0.7838 +63030TIP3 H1 697 5.839 11.080 12.973 -0.3551 1.9333 0.5388 +63030TIP3 H2 698 5.963 11.150 12.921 1.2595 0.4897 2.2603 +63031TIP3 OH2 699 4.081 8.048 14.719 0.4678 -0.3557 0.4026 +63031TIP3 H1 700 4.154 8.105 14.744 1.5982 -1.7540 0.4292 +63031TIP3 H2 701 4.122 7.977 14.670 -1.3373 0.8250 -3.1784 +63032TIP3 OH2 702 8.873 5.929 15.294 -0.0411 -0.3295 -0.1570 +63032TIP3 H1 703 8.933 5.865 15.333 0.2999 -0.8017 -1.4049 +63032TIP3 H2 704 8.875 6.003 15.354 1.4232 -0.5293 0.0830 +63033TIP3 OH2 705 2.352 9.883 13.855 0.0159 -0.4893 -0.7593 +63033TIP3 H1 706 2.267 9.924 13.868 -0.4369 -1.6445 0.0850 +63033TIP3 H2 707 2.341 9.794 13.888 0.9867 -1.2954 -2.4554 +63034TIP3 OH2 708 9.856 10.963 15.344 -0.1583 0.4464 0.0706 +63034TIP3 H1 709 9.859 10.907 15.267 -0.1890 -1.1411 1.1671 +63034TIP3 H2 710 9.934 11.018 15.337 0.2603 -0.2226 -0.6776 +63035TIP3 OH2 711 10.458 2.221 7.805 0.0953 0.2659 -0.0014 +63035TIP3 H1 712 10.374 2.176 7.802 0.7550 -1.1148 1.2729 +63035TIP3 H2 713 10.506 2.188 7.729 -0.1916 0.4408 -0.2632 +63036TIP3 OH2 714 8.750 1.624 11.179 0.0131 -0.1489 -0.0987 +63036TIP3 H1 715 8.656 1.618 11.168 -0.2438 1.2517 1.0389 +63036TIP3 H2 716 8.769 1.578 11.260 0.5484 -1.7329 -1.0704 +63037TIP3 OH2 717 0.393 0.547 7.552 1.0122 0.0550 0.4060 +63037TIP3 H1 718 0.375 0.564 7.459 -0.3506 -0.0244 0.6429 +63037TIP3 H2 719 0.432 0.628 7.584 1.0052 0.2639 -0.1019 +63038TIP3 OH2 720 2.881 1.798 15.376 -0.4643 0.6778 0.0450 +63038TIP3 H1 721 2.920 1.872 15.424 2.0892 -0.0993 -0.6786 +63038TIP3 H2 722 2.791 1.794 15.408 0.4313 1.6449 3.0549 +63039TIP3 OH2 723 3.239 0.762 8.368 -0.3529 0.2158 -0.1926 +63039TIP3 H1 724 3.285 0.690 8.325 -3.6814 -0.3548 -3.2471 +63039TIP3 H2 725 3.189 0.721 8.438 -0.6223 -0.1086 -0.5748 +63040TIP3 OH2 726 6.740 3.727 14.780 -0.3143 0.0615 0.1452 +63040TIP3 H1 727 6.809 3.727 14.846 -0.7723 -2.3650 0.7102 +63040TIP3 H2 728 6.686 3.651 14.801 -0.9178 -0.3648 -2.5735 +63041TIP3 OH2 729 8.471 5.476 10.547 -0.0076 -0.4524 0.0745 +63041TIP3 H1 730 8.431 5.471 10.634 -0.0133 0.6714 0.1482 +63041TIP3 H2 731 8.562 5.503 10.564 0.1559 -0.7998 -0.2368 +63042TIP3 OH2 732 8.772 9.249 11.895 -0.3043 0.0573 0.0680 +63042TIP3 H1 733 8.842 9.201 11.938 -1.5576 -0.0908 2.1030 +63042TIP3 H2 734 8.711 9.271 11.966 -1.5084 1.5968 -1.3491 +63043TIP3 OH2 735 10.826 0.847 8.544 0.0939 0.1548 0.5184 +63043TIP3 H1 736 10.733 0.869 8.536 -0.5907 -2.7790 -0.6764 +63043TIP3 H2 737 10.829 0.784 8.617 0.9257 -0.7212 -0.2519 +63044TIP3 OH2 738 10.323 2.681 13.955 -0.2782 -0.1442 0.2498 +63044TIP3 H1 739 10.250 2.619 13.946 0.1377 -0.8030 1.2793 +63044TIP3 H2 740 10.355 2.693 13.866 -0.0652 -1.7989 0.0660 +63045TIP3 OH2 741 0.050 3.268 11.621 0.1703 -0.2390 0.1283 +63045TIP3 H1 742 0.051 3.257 11.716 -2.3683 -2.1368 0.0516 +63045TIP3 H2 743 0.005 3.351 11.606 0.1113 -0.1869 0.5935 +63046TIP3 OH2 744 1.505 11.050 7.496 -0.3184 -0.8860 0.4795 +63046TIP3 H1 745 1.453 11.107 7.440 0.9044 -0.3143 -0.1056 +63046TIP3 H2 746 1.445 11.024 7.566 -1.4782 -0.5387 -0.3647 +63047TIP3 OH2 747 0.683 8.071 13.120 -0.0916 -0.2977 -0.5872 +63047TIP3 H1 748 0.747 8.002 13.132 1.4330 1.3390 1.3696 +63047TIP3 H2 749 0.634 8.073 13.202 1.5544 2.4463 0.4669 +63048TIP3 OH2 750 8.301 3.371 11.766 -0.0290 0.3848 0.3466 +63048TIP3 H1 751 8.383 3.389 11.720 -0.3986 0.8547 -0.1403 +63048TIP3 H2 752 8.328 3.327 11.847 0.6814 0.2974 0.0685 +63049TIP3 OH2 753 7.408 7.061 13.137 0.2908 0.5650 0.1328 +63049TIP3 H1 754 7.322 7.051 13.097 0.2630 -1.2153 0.5521 +63049TIP3 H2 755 7.468 7.016 13.078 0.6831 0.4047 0.6386 +63050TIP3 OH2 756 5.666 0.210 16.953 0.1132 0.2365 -0.0160 +63050TIP3 H1 757 5.731 0.277 16.973 -0.7574 1.9686 -2.5603 +63050TIP3 H2 758 5.696 0.170 16.872 0.4175 -2.3448 1.2511 +63051TIP3 OH2 759 5.651 0.158 9.399 -0.3275 -0.3296 -0.5247 +63051TIP3 H1 760 5.683 0.247 9.417 2.7630 -1.0776 -1.6663 +63051TIP3 H2 761 5.668 0.110 9.480 1.1730 -0.6013 -0.9635 +63052TIP3 OH2 762 4.343 1.269 14.683 -0.2735 -0.2216 0.6199 +63052TIP3 H1 763 4.303 1.183 14.695 -0.6280 0.1432 2.3011 +63052TIP3 H2 764 4.314 1.297 14.597 -1.0559 -1.3128 0.5075 +63053TIP3 OH2 765 9.196 5.912 14.896 0.1417 -0.0500 -0.0929 +63053TIP3 H1 766 9.141 5.854 14.949 0.4282 0.8448 1.2442 +63053TIP3 H2 767 9.158 5.999 14.907 1.0262 0.3716 -0.2340 +63054TIP3 OH2 768 0.742 9.193 12.152 0.5994 0.1371 -0.1906 +63054TIP3 H1 769 0.711 9.144 12.228 1.4206 -0.9037 -0.5038 +63054TIP3 H2 770 0.797 9.261 12.188 -0.5296 0.8465 0.2517 +63055TIP3 OH2 771 0.347 0.187 13.663 0.2104 0.1816 -0.2499 +63055TIP3 H1 772 0.398 0.262 13.695 0.4823 -0.4420 0.8417 +63055TIP3 H2 773 0.284 0.170 13.733 -0.7541 0.2338 -1.0971 +63056TIP3 OH2 774 5.433 3.411 14.349 -0.7751 -0.7249 0.5365 +63056TIP3 H1 775 5.505 3.370 14.301 0.7012 -0.0400 2.0620 +63056TIP3 H2 776 5.458 3.404 14.441 -1.1346 2.3034 0.9642 +63057TIP3 OH2 777 5.156 4.179 13.225 -0.2424 0.7984 -0.4037 +63057TIP3 H1 778 5.154 4.192 13.131 -0.4691 1.5508 -0.2983 +63057TIP3 H2 779 5.119 4.092 13.238 1.2514 0.0033 -1.1189 +63058TIP3 OH2 780 3.539 10.868 11.063 -0.2556 -0.6237 0.7690 +63058TIP3 H1 781 3.557 10.959 11.085 -1.4551 -0.4696 1.2213 +63058TIP3 H2 782 3.621 10.834 11.027 -0.2071 1.0952 -0.9133 +63059TIP3 OH2 783 2.870 1.616 10.611 -0.3601 0.1454 0.0779 +63059TIP3 H1 784 2.949 1.574 10.645 0.4550 0.2638 -1.5663 +63059TIP3 H2 785 2.822 1.546 10.569 -1.6250 -0.1040 1.8344 +63060TIP3 OH2 786 10.860 5.600 9.996 0.1209 -0.5424 0.4223 +63060TIP3 H1 787 10.794 5.579 10.063 0.6917 -1.3866 0.7364 +63060TIP3 H2 788 10.914 5.521 9.990 -0.6015 -0.9372 -1.8640 +63061TIP3 OH2 789 10.920 3.126 11.953 -0.2635 0.2454 0.3688 +63061TIP3 H1 790 10.833 3.102 11.921 -0.2787 0.1545 0.4772 +63061TIP3 H2 791 10.916 3.221 11.964 0.6522 0.7902 -2.7577 +63062TIP3 OH2 792 6.664 3.197 12.192 -0.0496 0.1524 -0.0654 +63062TIP3 H1 793 6.602 3.259 12.154 0.3348 -0.5115 -1.8773 +63062TIP3 H2 794 6.620 3.165 12.271 -0.5773 2.1035 0.5039 +63063TIP3 OH2 795 4.592 1.981 7.407 0.3952 0.0763 -0.0388 +63063TIP3 H1 796 4.636 1.980 7.492 1.1665 2.4432 -0.3308 +63063TIP3 H2 797 4.505 2.016 7.426 0.7392 1.0869 -0.2509 +63064TIP3 OH2 798 10.565 6.067 13.543 0.4656 -0.5109 -0.0616 +63064TIP3 H1 799 10.629 6.138 13.545 0.3887 -0.3441 -1.9301 +63064TIP3 H2 800 10.612 5.993 13.507 -0.3089 -0.4564 -1.2378 +63065TIP3 OH2 801 8.689 1.045 8.995 -0.2464 0.4910 -0.2096 +63065TIP3 H1 802 8.621 0.978 8.995 -2.1140 2.2632 0.3253 +63065TIP3 H2 803 8.669 1.099 9.072 3.0774 -0.0909 1.2567 +63066TIP3 OH2 804 5.373 8.982 11.257 0.2555 0.1934 -0.7143 +63066TIP3 H1 805 5.435 8.943 11.319 -0.3013 -0.1328 -0.3552 +63066TIP3 H2 806 5.292 8.935 11.272 0.0449 0.2899 -1.5205 +63067TIP3 OH2 807 8.532 3.230 10.843 0.2118 -0.3646 -0.4044 +63067TIP3 H1 808 8.490 3.159 10.890 0.5673 0.0045 0.4855 +63067TIP3 H2 809 8.623 3.229 10.873 0.0368 0.9828 0.2867 +63068TIP3 OH2 810 6.452 2.855 14.876 -0.4731 0.8889 0.0240 +63068TIP3 H1 811 6.543 2.841 14.902 0.3903 1.4636 -2.4034 +63068TIP3 H2 812 6.422 2.769 14.847 -0.9297 0.5695 1.4081 +63069TIP3 OH2 813 5.935 8.545 13.166 -0.4797 -0.0588 -0.3509 +63069TIP3 H1 814 5.913 8.624 13.117 0.2885 0.5494 0.2585 +63069TIP3 H2 815 6.007 8.571 13.223 0.8873 -1.5986 -1.2669 +63070TIP3 OH2 816 5.434 10.595 9.128 -0.3052 -0.6419 0.3271 +63070TIP3 H1 817 5.449 10.689 9.138 -0.4979 -0.4897 -0.6773 +63070TIP3 H2 818 5.341 10.583 9.148 0.3509 -1.1184 3.5121 +63071TIP3 OH2 819 5.595 4.959 14.028 0.6772 0.0475 0.2102 +63071TIP3 H1 820 5.571 4.868 14.010 -3.2213 0.9378 -0.0390 +63071TIP3 H2 821 5.625 4.993 13.944 0.0883 -0.4656 -0.2165 +63072TIP3 OH2 822 0.994 8.394 10.118 -0.1218 -0.0406 0.1737 +63072TIP3 H1 823 1.022 8.303 10.112 -2.6652 -0.8259 -1.7380 +63072TIP3 H2 824 0.955 8.401 10.206 -1.3224 -1.3161 -0.2111 +63073TIP3 OH2 825 1.186 5.427 14.001 -0.0864 0.1288 -0.2632 +63073TIP3 H1 826 1.197 5.347 13.951 0.7625 -0.3300 0.6078 +63073TIP3 H2 827 1.106 5.413 14.052 0.1836 -0.2671 0.0566 +63074TIP3 OH2 828 1.671 6.311 14.112 -0.2632 -0.1942 -0.2770 +63074TIP3 H1 829 1.605 6.343 14.174 0.6856 -0.1364 0.7244 +63074TIP3 H2 830 1.622 6.298 14.031 -2.0202 -2.2688 0.9903 +63075TIP3 OH2 831 3.930 1.874 11.103 0.0875 -0.2959 -0.3194 +63075TIP3 H1 832 3.910 1.808 11.170 0.7820 -0.3036 -0.1107 +63075TIP3 H2 833 3.916 1.829 11.020 0.3094 -0.6303 -0.1777 +63076TIP3 OH2 834 5.725 1.898 9.139 0.2259 0.4330 -0.3972 +63076TIP3 H1 835 5.788 1.874 9.208 0.7535 -0.7135 -1.2571 +63076TIP3 H2 836 5.655 1.833 9.147 0.2598 0.3328 -0.9066 +63077TIP3 OH2 837 10.348 9.870 9.703 -0.5080 -0.5932 -0.0070 +63077TIP3 H1 838 10.301 9.861 9.786 -0.2283 -0.6381 0.1473 +63077TIP3 H2 839 10.327 9.959 9.673 -0.8224 -0.6727 -0.0191 +63078TIP3 OH2 840 4.601 2.709 9.271 0.2550 0.1791 0.0017 +63078TIP3 H1 841 4.525 2.689 9.217 0.0359 -0.3769 0.5055 +63078TIP3 H2 842 4.667 2.645 9.245 0.4452 0.4597 -0.2107 +63079TIP3 OH2 843 7.968 3.095 10.238 0.0198 -0.1554 -0.0745 +63079TIP3 H1 844 7.896 3.040 10.205 -1.2658 1.3632 0.0855 +63079TIP3 H2 845 7.925 3.174 10.271 1.6951 0.3690 0.9727 +63080TIP3 OH2 846 8.157 5.516 8.863 -0.7904 -0.5118 0.0350 +63080TIP3 H1 847 8.130 5.519 8.771 -0.8332 0.4108 0.0699 +63080TIP3 H2 848 8.252 5.528 8.860 -0.9949 1.4069 0.2003 +63081TIP3 OH2 849 6.823 6.345 10.206 -0.5627 -0.1159 0.2796 +63081TIP3 H1 850 6.870 6.287 10.266 -1.4730 -2.0551 -0.8059 +63081TIP3 H2 851 6.742 6.299 10.186 -1.6231 1.8299 -0.1719 +63082TIP3 OH2 852 2.403 3.601 11.446 0.1495 0.1046 -0.1084 +63082TIP3 H1 853 2.452 3.681 11.426 -0.1438 0.0338 -1.1863 +63082TIP3 H2 854 2.312 3.628 11.446 -0.0777 -0.4978 -2.0868 +63083TIP3 OH2 855 1.574 0.693 9.706 0.0806 -0.2848 0.3321 +63083TIP3 H1 856 1.540 0.628 9.645 2.6157 -0.7445 -0.6960 +63083TIP3 H2 857 1.567 0.651 9.792 -2.2816 -0.1538 0.2692 +63084TIP3 OH2 858 3.204 3.904 8.548 -0.1300 0.1047 0.1451 +63084TIP3 H1 859 3.266 3.842 8.511 0.4282 1.5464 -1.4986 +63084TIP3 H2 860 3.203 3.885 8.642 2.6891 -0.0860 0.2237 +63085TIP3 OH2 861 3.911 4.894 11.366 0.1670 -0.4130 -0.2947 +63085TIP3 H1 862 3.939 4.802 11.365 -0.2714 -0.5450 -0.5556 +63085TIP3 H2 863 3.963 4.935 11.297 -0.9096 -0.8521 -1.3965 +63086TIP3 OH2 864 9.755 1.115 14.800 -0.0661 -0.7658 0.0381 +63086TIP3 H1 865 9.796 1.072 14.875 2.3728 -0.1515 -0.8486 +63086TIP3 H2 866 9.814 1.186 14.777 -1.4736 -0.0416 -1.6034 +63087TIP3 OH2 867 1.874 0.285 14.178 0.3214 0.2792 0.5659 +63087TIP3 H1 868 1.823 0.366 14.173 1.1989 0.7939 -0.8111 +63087TIP3 H2 869 1.965 0.315 14.173 0.6623 -0.7829 0.2165 +63088TIP3 OH2 870 10.799 6.469 14.126 0.5368 -0.3172 0.0526 +63088TIP3 H1 871 10.806 6.399 14.061 1.9107 0.5314 -0.7600 +63088TIP3 H2 872 10.748 6.537 14.081 -0.4469 -0.6069 0.6962 +63089TIP3 OH2 873 7.936 0.880 11.652 0.3567 -0.1988 -0.6462 +63089TIP3 H1 874 8.025 0.907 11.630 0.9389 -1.6218 -0.1701 +63089TIP3 H2 875 7.879 0.933 11.596 1.4382 1.4802 -0.2104 +63090TIP3 OH2 876 6.464 10.914 9.251 0.3791 0.1918 -0.1066 +63090TIP3 H1 877 6.412 10.949 9.323 1.1126 0.7890 0.1353 +63090TIP3 H2 878 6.435 10.963 9.174 1.4615 1.4201 0.2441 +63091TIP3 OH2 879 10.929 7.646 15.393 0.3931 -0.1238 0.0722 +63091TIP3 H1 880 10.918 7.698 15.473 0.4049 -0.5554 0.3636 +63091TIP3 H2 881 10.843 7.606 15.378 0.1122 0.7442 -0.7055 +63092TIP3 OH2 882 8.964 2.945 13.408 -0.2487 0.0898 0.0515 +63092TIP3 H1 883 9.038 2.892 13.440 1.4002 1.3262 -1.5078 +63092TIP3 H2 884 8.893 2.882 13.397 0.3574 -1.0546 2.1233 +63093TIP3 OH2 885 7.716 7.362 10.819 0.1676 0.2509 0.3410 +63093TIP3 H1 886 7.773 7.421 10.771 0.4325 0.4306 0.8649 +63093TIP3 H2 887 7.635 7.358 10.767 0.5157 0.2898 -0.2061 +63094TIP3 OH2 888 6.629 7.934 14.944 -0.0713 0.0236 0.0514 +63094TIP3 H1 889 6.703 7.987 14.976 -1.7110 1.4615 1.6868 +63094TIP3 H2 890 6.582 7.992 14.884 -0.6677 -0.3388 0.1613 +63095TIP3 OH2 891 10.932 6.343 11.498 0.1214 -0.5075 -0.3191 +63095TIP3 H1 892 10.963 6.320 11.586 -0.1663 -0.7131 -0.2714 +63095TIP3 H2 893 10.966 6.274 11.441 2.0763 0.7029 -0.7198 +63096TIP3 OH2 894 1.553 9.261 12.915 -0.1841 -0.0875 0.3288 +63096TIP3 H1 895 1.571 9.240 12.823 -1.3971 0.4529 -0.0555 +63096TIP3 H2 896 1.512 9.182 12.950 -1.7688 0.4607 -0.2251 +63097TIP3 OH2 897 3.467 2.145 12.704 -0.4197 -0.5969 -0.6371 +63097TIP3 H1 898 3.493 2.073 12.762 0.7912 -0.3675 -0.8632 +63097TIP3 H2 899 3.374 2.157 12.721 -0.1897 -0.8303 0.9251 +63098TIP3 OH2 900 9.373 5.162 10.206 -0.2182 -0.3963 0.4147 +63098TIP3 H1 901 9.357 5.167 10.112 0.9231 2.0150 0.2906 +63098TIP3 H2 902 9.366 5.252 10.238 0.4990 -0.9859 2.4557 +63099TIP3 OH2 903 1.333 8.909 12.741 0.5628 0.0202 0.1784 +63099TIP3 H1 904 1.417 8.872 12.768 -0.1601 -0.9473 1.2070 +63099TIP3 H2 905 1.280 8.832 12.717 -0.5704 0.4622 1.1760 +63100TIP3 OH2 906 11.677 2.616 8.373 -0.2528 -0.4192 0.2461 +63100TIP3 H1 907 11.612 2.547 8.357 -2.6097 1.7083 0.1091 +63100TIP3 H2 908 11.676 2.627 8.468 -1.5201 0.8363 0.1211 +63101TIP3 OH2 909 0.470 4.426 15.596 0.1893 -0.2946 -0.3330 +63101TIP3 H1 910 0.390 4.446 15.644 -0.9788 -0.2284 -2.1937 +63101TIP3 H2 911 0.470 4.489 15.523 1.6024 -0.7252 -0.7340 +63102TIP3 OH2 912 8.450 3.785 3.363 -0.3917 0.3017 -0.4300 +63102TIP3 H1 913 8.379 3.812 3.305 0.0845 0.5059 -0.9272 +63102TIP3 H2 914 8.526 3.776 3.305 0.7818 3.1098 0.5097 +63103TIP3 OH2 915 1.722 0.409 10.170 -0.0551 0.2827 -0.0318 +63103TIP3 H1 916 1.733 0.346 10.242 0.7789 -1.6784 -1.7844 +63103TIP3 H2 917 1.770 0.487 10.199 1.9611 -1.1678 0.7224 +63104TIP3 OH2 918 5.860 10.266 8.881 -0.5107 0.6374 0.4963 +63104TIP3 H1 919 5.868 10.171 8.890 0.3305 0.8850 2.8941 +63104TIP3 H2 920 5.772 10.286 8.914 -0.4178 0.7805 0.6542 +63105TIP3 OH2 921 8.419 2.380 15.999 0.0475 -0.1010 -0.3990 +63105TIP3 H1 922 8.460 2.446 16.055 1.8889 -1.1149 -0.4575 +63105TIP3 H2 923 8.407 2.423 15.915 -2.6494 1.4160 0.6047 +63106TIP3 OH2 924 10.742 4.253 11.535 0.8663 -0.2625 0.4415 +63106TIP3 H1 925 10.659 4.220 11.569 -0.3350 0.3150 -1.7725 +63106TIP3 H2 926 10.737 4.347 11.547 0.5035 -0.0649 -1.0143 +63107TIP3 OH2 927 2.641 10.221 13.212 0.2894 0.1442 -0.7727 +63107TIP3 H1 928 2.682 10.279 13.277 3.7978 -0.0867 -2.5079 +63107TIP3 H2 929 2.609 10.146 13.263 2.7575 0.0427 0.8185 +63108TIP3 OH2 930 3.240 8.809 15.400 0.6458 0.1691 -0.8126 +63108TIP3 H1 931 3.311 8.820 15.336 1.8539 -0.3022 0.4057 +63108TIP3 H2 932 3.284 8.811 15.485 -0.5010 -2.2588 -0.0804 +63109TIP3 OH2 933 3.755 8.442 13.035 -0.2603 0.1550 -0.6230 +63109TIP3 H1 934 3.774 8.380 13.105 0.4670 2.3392 1.2418 +63109TIP3 H2 935 3.813 8.417 12.963 -1.4876 -2.5480 -0.8026 +63110TIP3 OH2 936 10.968 4.227 9.682 0.0619 -0.6002 0.3672 +63110TIP3 H1 937 10.908 4.282 9.631 0.3911 -1.0178 -0.4896 +63110TIP3 H2 938 10.917 4.148 9.702 0.4151 -1.1121 -0.6704 +63111TIP3 OH2 939 5.543 8.325 10.046 0.1200 0.7249 -0.9930 +63111TIP3 H1 940 5.636 8.344 10.059 0.2854 -0.7766 0.2973 +63111TIP3 H2 941 5.510 8.304 10.134 -1.7580 2.4204 -1.2043 +63112TIP3 OH2 942 6.584 3.627 9.852 -0.8523 -0.6196 0.3295 +63112TIP3 H1 943 6.502 3.629 9.803 -0.4781 -0.1937 -0.2865 +63112TIP3 H2 944 6.557 3.638 9.943 -1.4593 -0.1155 0.1002 +63113TIP3 OH2 945 6.738 2.478 13.188 -0.0824 0.4220 0.5795 +63113TIP3 H1 946 6.812 2.452 13.243 -0.3386 0.6006 1.0098 +63113TIP3 H2 947 6.667 2.419 13.214 -0.2161 0.5348 0.4671 +63114TIP3 OH2 948 10.806 5.331 8.050 0.6176 -0.0570 -0.0895 +63114TIP3 H1 949 10.833 5.366 7.965 0.1730 0.6128 0.0449 +63114TIP3 H2 950 10.730 5.383 8.075 -0.0208 -1.0624 0.1482 +63115TIP3 OH2 951 7.226 3.631 10.648 -0.3354 -0.3154 -0.1163 +63115TIP3 H1 952 7.271 3.551 10.622 -1.0145 -0.2650 -1.5134 +63115TIP3 H2 953 7.178 3.658 10.570 3.0593 3.7391 -1.2184 +63116TIP3 OH2 954 10.110 11.448 10.134 -0.2321 -0.2932 0.4089 +63116TIP3 H1 955 10.058 11.404 10.067 -0.3045 -0.4129 0.5434 +63116TIP3 H2 956 10.051 11.454 10.210 -0.3892 0.4502 0.2416 +63117TIP3 OH2 957 9.716 7.342 12.314 0.2825 -0.0466 -0.4679 +63117TIP3 H1 958 9.645 7.379 12.262 -0.2293 -0.7809 -0.3178 +63117TIP3 H2 959 9.730 7.255 12.277 -0.9007 -1.0698 1.3091 +63118TIP3 OH2 960 6.434 7.252 10.637 -0.1078 -0.3659 -0.3505 +63118TIP3 H1 961 6.529 7.261 10.631 -0.3164 2.8438 -0.7576 +63118TIP3 H2 962 6.406 7.230 10.549 0.2506 -1.4483 -0.2016 +63119TIP3 OH2 963 9.527 2.906 14.241 -0.0727 -0.4349 -0.0434 +63119TIP3 H1 964 9.615 2.870 14.229 0.6214 0.8807 0.8290 +63119TIP3 H2 965 9.520 2.974 14.174 0.0331 0.2429 0.6225 +63120TIP3 OH2 966 1.001 4.741 8.057 -0.1931 0.1427 0.3295 +63120TIP3 H1 967 1.072 4.678 8.048 1.1481 1.2903 1.9565 +63120TIP3 H2 968 0.929 4.707 8.004 1.1620 -1.6910 -0.3872 +63121TIP3 OH2 969 1.909 3.190 8.894 -0.0453 -0.4125 -0.0820 +63121TIP3 H1 970 1.917 3.264 8.835 2.3196 -0.4333 0.1492 +63121TIP3 H2 971 1.917 3.113 8.838 2.2415 -0.4325 0.1890 +63122TIP3 OH2 972 9.773 9.210 13.647 0.1530 0.0952 -0.1418 +63122TIP3 H1 973 9.850 9.217 13.590 -0.3503 -0.8872 -0.9885 +63122TIP3 H2 974 9.772 9.292 13.696 1.6456 0.1955 -0.2224 +63123TIP3 OH2 975 7.661 11.107 10.168 -0.0613 -0.1307 0.3680 +63123TIP3 H1 976 7.739 11.160 10.155 0.7166 -1.0704 1.0547 +63123TIP3 H2 977 7.598 11.140 10.103 0.6959 1.0201 0.1960 +63124TIP3 OH2 978 5.226 6.963 14.509 -0.0526 0.5877 0.1462 +63124TIP3 H1 979 5.175 6.929 14.436 -0.6794 0.3212 0.6897 +63124TIP3 H2 980 5.314 6.928 14.497 -0.5173 -0.6869 0.3265 +63125TIP3 OH2 981 0.087 5.519 12.405 -0.1497 0.5468 -0.0197 +63125TIP3 H1 982 0.021 5.551 12.466 -0.6515 1.7255 -1.1225 +63125TIP3 H2 983 0.134 5.597 12.377 0.2838 -0.0044 -0.8888 +63126TIP3 OH2 984 1.157 9.168 14.853 0.5888 -0.2457 0.2433 +63126TIP3 H1 985 1.231 9.121 14.815 1.3999 -1.4060 3.0614 +63126TIP3 H2 986 1.179 9.261 14.842 0.6572 -0.4735 -2.1722 +63127TIP3 OH2 987 11.127 6.677 13.433 0.2292 -0.1166 0.3388 +63127TIP3 H1 988 11.139 6.716 13.346 1.4244 0.2811 0.6518 +63127TIP3 H2 989 11.168 6.591 13.426 3.2196 1.0691 1.2872 +63128TIP3 OH2 990 6.042 5.763 9.863 -0.4025 -0.2465 0.1039 +63128TIP3 H1 991 6.021 5.761 9.956 -0.1423 -1.4248 0.1580 +63128TIP3 H2 992 6.133 5.791 9.859 -0.7288 0.8623 0.1231 +63129TIP3 OH2 993 6.785 1.265 11.596 0.1186 -0.1572 0.3745 +63129TIP3 H1 994 6.873 1.295 11.575 -0.0445 2.4244 2.7485 +63129TIP3 H2 995 6.735 1.280 11.516 1.7045 -1.4344 -0.9295 +63130TIP3 OH2 996 1.157 9.868 8.956 -0.1869 -0.2709 -0.2979 +63130TIP3 H1 997 1.239 9.821 8.970 -0.5792 -1.0427 -0.5569 +63130TIP3 H2 998 1.092 9.800 8.939 -0.6759 0.3830 -1.1518 +63131TIP3 OH2 999 0.352 8.807 12.184 -0.4440 0.4633 -0.1138 +63131TIP3 H1 1000 0.319 8.720 12.162 -0.2501 0.2204 0.5477 +63131TIP3 H2 1001 0.433 8.815 12.133 -0.7404 0.4734 -0.5892 +63132TIP3 OH2 1002 10.435 4.611 11.113 -0.0815 -0.4745 -0.0389 +63132TIP3 H1 1003 10.471 4.603 11.025 0.1594 0.9787 -0.0929 +63132TIP3 H2 1004 10.374 4.537 11.121 -0.7446 -0.1390 -1.7235 +63133TIP3 OH2 1005 9.822 8.519 8.895 0.1151 -0.4886 0.9759 +63133TIP3 H1 1006 9.771 8.597 8.872 -0.8764 -1.2475 0.5131 +63133TIP3 H2 1007 9.867 8.494 8.814 -0.0181 -0.7210 0.9726 +63134TIP3 OH2 1008 4.780 11.630 14.905 -0.2219 0.5271 0.7089 +63134TIP3 H1 1009 4.720 11.700 14.881 0.5667 1.0785 0.2741 +63134TIP3 H2 1010 4.770 11.564 14.837 1.3349 1.6675 -0.7049 +63135TIP3 OH2 1011 3.702 9.433 9.037 -0.3500 -0.3821 0.1026 +63135TIP3 H1 1012 3.624 9.485 9.021 -0.8795 -1.3329 -0.5188 +63135TIP3 H2 1013 3.759 9.490 9.089 -2.0516 -0.1878 1.8758 +63136TIP3 OH2 1014 5.441 9.206 15.637 0.0329 0.0351 -0.5513 +63136TIP3 H1 1015 5.516 9.148 15.647 1.2415 1.5674 -0.2878 +63136TIP3 H2 1016 5.466 9.265 15.565 -1.4844 -0.2439 -1.3503 +63137TIP3 OH2 1017 0.597 8.937 10.343 -0.2493 -0.4214 0.1395 +63137TIP3 H1 1018 0.578 8.888 10.423 0.5774 -1.0926 -0.0640 +63137TIP3 H2 1019 0.651 8.878 10.291 0.0603 0.3956 -0.4861 +63138TIP3 OH2 1020 7.265 10.939 9.942 -0.2817 -0.1394 0.6613 +63138TIP3 H1 1021 7.307 11.006 9.996 0.2784 -0.1614 0.2692 +63138TIP3 H2 1022 7.185 10.980 9.910 0.0389 0.3297 0.4525 +63139TIP3 OH2 1023 6.401 8.437 9.890 0.5598 -0.3555 -0.7467 +63139TIP3 H1 1024 6.379 8.375 9.959 -1.8061 1.6240 0.4236 +63139TIP3 H2 1025 6.455 8.503 9.934 0.2918 0.1324 -1.1414 +63140TIP3 OH2 1026 10.941 8.361 12.820 0.0205 0.6168 0.0758 +63140TIP3 H1 1027 10.984 8.306 12.754 0.8072 -0.6322 1.5867 +63140TIP3 H2 1028 10.957 8.317 12.903 -1.7431 1.6728 1.0347 +63141TIP3 OH2 1029 4.579 11.313 13.009 0.0139 0.1594 -0.3457 +63141TIP3 H1 1030 4.628 11.376 13.062 0.0778 -0.4023 0.2764 +63141TIP3 H2 1031 4.646 11.260 12.966 -0.0243 -0.5756 0.4657 +63142TIP3 OH2 1032 11.028 3.798 13.329 -0.1078 0.3273 0.6707 +63142TIP3 H1 1033 10.990 3.775 13.414 -2.1532 1.5292 0.1387 +63142TIP3 H2 1034 10.955 3.830 13.277 1.2663 0.5597 -1.2372 +63143TIP3 OH2 1035 3.649 0.354 8.897 -0.3271 0.1793 -0.0890 +63143TIP3 H1 1036 3.702 0.429 8.870 -2.9362 2.6846 1.1776 +63143TIP3 H2 1037 3.560 0.376 8.870 -1.2071 -2.5415 0.2746 +63144TIP3 OH2 1038 5.713 1.126 12.075 -0.2583 -0.0878 0.3917 +63144TIP3 H1 1039 5.793 1.073 12.079 -0.1462 0.1192 1.1420 +63144TIP3 H2 1040 5.742 1.214 12.100 -0.5773 0.1604 -0.1152 +63145TIP3 OH2 1041 8.728 10.038 11.136 -0.0393 -0.1499 -0.1478 +63145TIP3 H1 1042 8.780 9.976 11.085 0.4086 0.2787 -0.2093 +63145TIP3 H2 1043 8.696 10.101 11.072 0.2065 0.1692 0.0426 +63146TIP3 OH2 1044 0.669 7.419 8.743 -0.0392 0.0436 -0.5193 +63146TIP3 H1 1045 0.747 7.387 8.698 1.6405 -2.2450 3.4942 +63146TIP3 H2 1046 0.702 7.467 8.819 -2.3955 -1.5397 1.7029 +63147TIP3 OH2 1047 6.812 11.016 10.135 -0.5123 0.0150 -0.3573 +63147TIP3 H1 1048 6.726 11.049 10.108 -1.0038 0.3302 1.5066 +63147TIP3 H2 1049 6.844 11.080 10.197 -0.2850 -1.5961 1.2733 +63148TIP3 OH2 1050 1.403 2.499 8.666 -0.0537 0.9515 -0.5002 +63148TIP3 H1 1051 1.312 2.516 8.643 -0.7673 1.0862 2.0968 +63148TIP3 H2 1052 1.446 2.585 8.663 -0.2259 1.0261 -0.8408 +63149TIP3 OH2 1053 0.140 10.783 7.752 -0.8077 -0.4524 -0.2180 +63149TIP3 H1 1054 0.204 10.770 7.682 0.5286 -0.8893 1.0437 +63149TIP3 H2 1055 0.192 10.813 7.827 -2.4103 1.6264 0.1467 +63150TIP3 OH2 1056 8.891 5.446 10.025 0.0533 -0.3728 -0.1232 +63150TIP3 H1 1057 8.888 5.487 9.938 -2.3136 -0.0074 0.0751 +63150TIP3 H2 1058 8.960 5.494 10.071 -0.7540 1.5900 -0.8092 +63151TIP3 OH2 1059 2.006 0.733 9.284 0.2542 0.5548 -0.0209 +63151TIP3 H1 1060 2.069 0.673 9.324 0.6229 1.0962 0.2150 +63151TIP3 H2 1061 2.027 0.731 9.191 0.4111 0.4879 0.0165 +63152TIP3 OH2 1062 1.386 0.775 9.993 0.3371 -0.3719 0.2193 +63152TIP3 H1 1063 1.323 0.728 9.939 -0.1607 -0.1736 0.6245 +63152TIP3 H2 1064 1.416 0.711 10.057 0.1178 -0.3052 0.3876 +63153TIP3 OH2 1065 10.459 8.884 15.729 -0.4838 0.3190 0.0256 +63153TIP3 H1 1066 10.444 8.970 15.689 1.7329 1.3810 1.2546 +63153TIP3 H2 1067 10.550 8.887 15.757 -0.9516 -1.6355 2.0151 +63154TIP3 OH2 1068 4.427 0.352 12.672 -0.4839 -0.5879 0.3513 +63154TIP3 H1 1069 4.416 0.258 12.661 2.2072 -0.9798 0.4215 +63154TIP3 H2 1070 4.381 0.372 12.753 -1.3568 -1.7495 0.1784 +63155TIP3 OH2 1071 6.758 2.023 15.231 0.1351 0.4117 0.4312 +63155TIP3 H1 1072 6.682 2.050 15.179 -1.3620 1.1168 2.8094 +63155TIP3 H2 1073 6.756 1.927 15.228 -0.1737 0.4296 -0.4146 +63156TIP3 OH2 1074 1.636 1.657 13.478 -0.4719 -0.1154 0.4985 +63156TIP3 H1 1075 1.589 1.575 13.462 1.1314 -0.5677 -2.6325 +63156TIP3 H2 1076 1.693 1.638 13.552 -3.2072 -0.3231 2.7342 +63157TIP3 OH2 1077 9.231 0.335 8.288 0.1657 0.0725 0.5871 +63157TIP3 H1 1078 9.274 0.306 8.207 -1.0456 -0.2420 0.0214 +63157TIP3 H2 1079 9.291 0.310 8.358 0.1851 -1.8415 -0.0499 +63158TIP3 OH2 1080 5.539 7.595 9.104 0.4080 0.2387 0.9415 +63158TIP3 H1 1081 5.537 7.503 9.132 -1.6996 -0.3061 -0.7131 +63158TIP3 H2 1082 5.457 7.631 9.137 0.9186 1.3721 1.0060 +63159TIP3 OH2 1083 2.103 4.839 9.616 -0.5308 -0.1761 0.0427 +63159TIP3 H1 1084 2.022 4.873 9.655 -0.3272 -1.9770 2.2436 +63159TIP3 H2 1085 2.086 4.746 9.605 1.3297 -0.6445 0.8550 +63160TIP3 OH2 1086 3.816 1.636 14.076 0.5190 -0.7755 0.4595 +63160TIP3 H1 1087 3.792 1.664 13.988 0.6654 -2.3783 -0.1258 +63160TIP3 H2 1088 3.735 1.597 14.111 0.9917 -2.0485 0.2039 +63161TIP3 OH2 1089 8.832 10.100 10.059 0.1881 0.1280 0.5538 +63161TIP3 H1 1090 8.918 10.067 10.085 0.9471 1.2711 -0.3611 +63161TIP3 H2 1091 8.822 10.072 9.968 -0.1532 0.4819 0.4777 +63162TIP3 OH2 1092 6.514 6.354 11.611 0.0617 0.1507 -0.7172 +63162TIP3 H1 1093 6.534 6.432 11.559 0.6501 0.1465 -0.4918 +63162TIP3 H2 1094 6.551 6.281 11.561 -0.5592 -0.0019 -0.9700 +63163TIP3 OH2 1095 4.354 1.286 10.809 0.5861 0.3259 -0.4737 +63163TIP3 H1 1096 4.311 1.228 10.747 -1.8618 1.8198 -0.2966 +63163TIP3 H2 1097 4.372 1.231 10.885 -1.3479 -0.3448 -0.4491 +63164TIP3 OH2 1098 10.998 3.955 13.849 -0.5196 -0.0676 0.9105 +63164TIP3 H1 1099 11.075 3.939 13.794 -0.9938 1.8745 -0.4237 +63164TIP3 H2 1100 11.014 4.041 13.888 -1.2760 -0.3943 2.0032 +63165TIP3 OH2 1101 10.316 4.836 13.742 -0.0594 -0.0626 0.4390 +63165TIP3 H1 1102 10.279 4.924 13.747 -0.6916 -0.2976 0.0765 +63165TIP3 H2 1103 10.379 4.832 13.814 0.2122 0.7891 0.2598 +63166TIP3 OH2 1104 2.952 0.908 10.180 0.1274 -0.2919 -0.0499 +63166TIP3 H1 1105 2.908 0.856 10.248 1.6158 1.1662 2.1659 +63166TIP3 H2 1106 2.889 0.977 10.159 -0.1507 -0.4625 0.2038 +63167TIP3 OH2 1107 9.823 5.345 12.400 -0.5186 -0.0558 0.3589 +63167TIP3 H1 1108 9.758 5.324 12.333 -1.7065 1.3319 1.0043 +63167TIP3 H2 1109 9.830 5.441 12.398 1.7539 -0.1695 0.1190 +63168TIP3 OH2 1110 2.963 3.605 10.123 -0.0416 0.1478 0.0206 +63168TIP3 H1 1111 2.967 3.692 10.162 0.4954 0.1113 0.0513 +63168TIP3 H2 1112 2.872 3.595 10.096 -0.3129 0.3594 0.8351 +63169TIP3 OH2 1113 5.950 8.503 14.901 -0.5589 0.2771 -0.0600 +63169TIP3 H1 1114 6.044 8.513 14.919 -0.5255 0.5479 -0.3760 +63169TIP3 H2 1115 5.935 8.555 14.823 -0.5498 -1.4554 -1.2686 +63170TIP3 OH2 1116 8.258 0.719 15.021 -0.1405 -0.5937 0.1493 +63170TIP3 H1 1117 8.313 0.728 15.099 0.5357 0.9987 -0.4847 +63170TIP3 H2 1118 8.198 0.647 15.043 -0.5426 0.3536 2.4844 +63171TIP3 OH2 1119 10.636 6.413 9.363 -0.1111 0.0438 0.2241 +63171TIP3 H1 1120 10.586 6.441 9.440 0.1593 0.5294 0.2238 +63171TIP3 H2 1121 10.688 6.339 9.393 -0.9872 -0.6118 0.1743 +63172TIP3 OH2 1122 0.430 4.866 7.754 0.7470 -0.0816 -0.1413 +63172TIP3 H1 1123 0.345 4.878 7.712 0.8169 1.2682 0.0585 +63172TIP3 H2 1124 0.490 4.921 7.703 1.1827 0.1981 0.6621 +63173TIP3 OH2 1125 10.647 3.125 8.033 0.1204 0.0028 0.1693 +63173TIP3 H1 1126 10.571 3.168 7.996 -0.6130 0.1633 1.7664 +63173TIP3 H2 1127 10.665 3.051 7.975 -2.5591 -1.3087 0.8592 +63174TIP3 OH2 1128 0.305 9.017 11.686 -0.1280 -0.5158 0.1479 +63174TIP3 H1 1129 0.286 8.944 11.746 0.8858 -2.2752 -1.5682 +63174TIP3 H2 1130 0.272 8.988 11.601 -2.0072 2.1420 -0.1508 +63175TIP3 OH2 1131 4.963 4.798 10.689 0.1562 0.6457 -0.2288 +63175TIP3 H1 1132 4.903 4.725 10.679 0.0707 0.1322 2.9114 +63175TIP3 H2 1133 4.912 4.875 10.666 -0.2557 -0.0874 -1.9436 +63176TIP3 OH2 1134 4.003 7.741 14.706 -0.4496 -0.0796 -0.0524 +63176TIP3 H1 1135 4.084 7.791 14.693 -0.4508 -0.0414 0.0886 +63176TIP3 H2 1136 3.976 7.715 14.618 1.0446 -2.1967 0.0180 +63177TIP3 OH2 1137 4.145 8.079 10.364 -0.1153 0.0597 0.2761 +63177TIP3 H1 1138 4.193 8.153 10.329 0.4124 0.5497 1.9246 +63177TIP3 H2 1139 4.085 8.053 10.294 1.8910 0.0007 -1.5123 +63178TIP3 OH2 1140 5.407 8.688 14.527 -0.4581 -0.4138 0.4035 +63178TIP3 H1 1141 5.387 8.606 14.481 0.2088 0.3293 -1.2954 +63178TIP3 H2 1142 5.335 8.746 14.504 -1.2488 -0.6818 2.1081 +63179TIP3 OH2 1143 1.314 9.361 10.080 -0.3050 0.0272 -0.4010 +63179TIP3 H1 1144 1.371 9.294 10.044 1.7794 -0.0222 2.6388 +63179TIP3 H2 1145 1.269 9.318 10.153 -0.9116 1.2418 -0.0243 +63180TIP3 OH2 1146 0.765 7.349 13.290 -0.0891 0.1711 -0.4205 +63180TIP3 H1 1147 0.672 7.347 13.313 0.4336 -0.2280 1.9143 +63180TIP3 H2 1148 0.788 7.257 13.275 0.6105 -0.2163 2.4165 +63181TIP3 OH2 1149 8.696 7.258 12.108 0.6466 0.4548 0.1662 +63181TIP3 H1 1150 8.650 7.281 12.027 -0.8397 1.6994 1.3103 +63181TIP3 H2 1151 8.788 7.275 12.088 0.5030 -0.6719 -1.7015 +63182TIP3 OH2 1152 8.155 4.791 11.947 -0.0839 -0.3979 -0.5252 +63182TIP3 H1 1153 8.119 4.802 12.035 -2.0018 3.8712 -1.5833 +63182TIP3 H2 1154 8.244 4.827 11.952 0.0879 -0.8508 -0.2271 +63183TIP3 OH2 1155 6.293 7.810 11.298 -0.2789 -0.1479 0.7696 +63183TIP3 H1 1156 6.324 7.840 11.384 -0.6592 -0.3470 0.9769 +63183TIP3 H2 1157 6.366 7.828 11.239 -0.9270 2.4692 0.6079 +63184TIP3 OH2 1158 1.625 4.324 11.994 0.2080 0.2598 0.5969 +63184TIP3 H1 1159 1.714 4.291 11.985 -0.2606 -1.0894 0.6014 +63184TIP3 H2 1160 1.572 4.265 11.940 -0.5856 1.5126 -0.0349 +63185TIP3 OH2 1161 0.990 7.656 13.443 0.2952 -0.2629 0.1917 +63185TIP3 H1 1162 1.002 7.563 13.427 0.2482 -0.2834 0.2755 +63185TIP3 H2 1163 1.076 7.695 13.426 0.3716 -0.3507 0.3832 +63186TIP3 OH2 1164 0.132 2.749 14.564 0.0260 -0.1988 -0.4597 +63186TIP3 H1 1165 0.151 2.677 14.502 0.4202 -0.0498 -0.5151 +63186TIP3 H2 1166 0.129 2.706 14.649 -1.0867 -0.5014 -0.6338 +63187TIP3 OH2 1167 1.512 4.120 14.177 -0.1826 0.1398 -0.0459 +63187TIP3 H1 1168 1.430 4.167 14.159 -0.8691 -0.7396 0.7398 +63187TIP3 H2 1169 1.546 4.161 14.256 -0.6561 -0.5045 0.5000 +63188TIP3 OH2 1170 8.765 0.945 12.953 0.1828 0.2887 -0.6657 +63188TIP3 H1 1171 8.842 0.903 12.991 0.0353 1.2196 0.7405 +63188TIP3 H2 1172 8.781 0.944 12.859 0.6281 -1.9853 -0.6231 +63189TIP3 OH2 1173 10.483 7.404 11.811 -0.5376 -0.2180 0.9453 +63189TIP3 H1 1174 10.499 7.314 11.781 -1.7939 -0.3712 0.6804 +63189TIP3 H2 1175 10.473 7.397 11.906 1.1428 -0.0760 1.1566 +63190TIP3 OH2 1176 4.728 7.677 12.654 0.1885 0.2580 -0.4080 +63190TIP3 H1 1177 4.654 7.617 12.663 1.5605 -1.2468 1.5391 +63190TIP3 H2 1178 4.761 7.661 12.565 0.5045 -1.9104 0.0413 +63191TIP3 OH2 1179 10.361 3.713 8.593 0.0129 0.0096 0.0807 +63191TIP3 H1 1180 10.298 3.778 8.624 -0.8343 -0.2167 -1.0935 +63191TIP3 H2 1181 10.410 3.688 8.671 -1.2886 0.2598 1.0196 +63192TIP3 OH2 1182 3.981 3.171 8.115 -0.1124 0.6154 -0.0472 +63192TIP3 H1 1183 4.007 3.261 8.094 -2.0657 1.0413 -0.8999 +63192TIP3 H2 1184 4.060 3.119 8.102 0.1812 1.6729 -3.2085 +63193TIP3 OH2 1185 7.770 7.034 16.085 0.4908 -1.0429 0.0168 +63193TIP3 H1 1186 7.766 7.127 16.063 1.3097 -0.9958 0.0117 +63193TIP3 H2 1187 7.806 7.032 16.174 0.1201 -1.3429 0.1632 +63194TIP3 OH2 1188 6.028 5.992 11.697 -0.0770 0.1142 -0.2997 +63194TIP3 H1 1189 5.933 5.982 11.698 -0.6849 4.0909 -1.5897 +63194TIP3 H2 1190 6.054 5.970 11.607 -0.0564 0.6852 -0.4376 +63195TIP3 OH2 1191 1.356 3.626 12.105 -0.5066 -0.0337 0.1410 +63195TIP3 H1 1192 1.399 3.614 12.190 1.3756 -0.3546 -0.7950 +63195TIP3 H2 1193 1.271 3.584 12.115 -0.1440 -0.4652 1.7324 +63196TIP3 OH2 1194 0.459 0.728 11.538 -0.4523 0.0390 0.0175 +63196TIP3 H1 1195 0.413 0.644 11.530 -1.7469 0.8751 -1.8961 +63196TIP3 H2 1196 0.390 0.793 11.542 0.5546 1.2001 -0.8467 +63197TIP3 OH2 1197 10.273 10.846 7.980 0.0987 -0.5176 -0.0174 +63197TIP3 H1 1198 10.367 10.837 7.965 0.1308 0.0706 -0.1830 +63197TIP3 H2 1199 10.255 10.787 8.054 0.7796 0.1261 0.6803 +63198TIP3 OH2 1200 10.579 1.287 15.309 0.2379 0.6546 -1.0683 +63198TIP3 H1 1201 10.666 1.294 15.347 -0.0899 0.8297 -0.3361 +63198TIP3 H2 1202 10.519 1.300 15.382 -0.4362 -1.5781 -1.1501 +63199TIP3 OH2 1203 11.266 7.234 11.779 0.5613 -0.7909 -0.2104 +63199TIP3 H1 1204 11.210 7.309 11.760 0.1180 -0.9144 0.5751 +63199TIP3 H2 1205 11.336 7.239 11.714 1.4667 1.2388 0.8252 +63200TIP3 OH2 1206 0.824 5.511 9.392 0.2346 0.8331 0.0542 +63200TIP3 H1 1207 0.796 5.488 9.303 0.5555 -1.1971 0.4284 +63200TIP3 H2 1208 0.811 5.605 9.397 -2.6880 0.6050 -1.1357 +63201TIP3 OH2 1209 0.928 0.923 9.908 0.2837 0.3728 -0.3989 +63201TIP3 H1 1210 0.877 0.846 9.931 -1.4858 1.6661 0.1689 +63201TIP3 H2 1211 0.999 0.889 9.853 -1.2418 -1.4735 -1.3347 +63202TIP3 OH2 1212 6.866 11.206 10.341 -0.3791 0.2493 0.0335 +63202TIP3 H1 1213 6.793 11.173 10.394 0.2147 -0.8941 0.1701 +63202TIP3 H2 1214 6.898 11.283 10.389 -0.2019 -0.4488 1.0484 +63203TIP3 OH2 1215 3.370 0.966 14.157 0.4062 0.0935 0.0864 +63203TIP3 H1 1216 3.334 0.902 14.096 -1.5597 0.9927 0.2321 +63203TIP3 H2 1217 3.405 1.036 14.101 1.0578 -0.3274 -0.0400 +63204TIP3 OH2 1218 10.939 0.475 14.625 -0.2595 -0.1402 0.1396 +63204TIP3 H1 1219 10.866 0.499 14.683 -1.6610 0.5580 -1.8252 +63204TIP3 H2 1220 10.904 0.406 14.570 1.2373 -1.1749 0.4359 +63205TIP3 OH2 1221 5.953 2.356 9.189 -0.0090 -0.1385 -0.3417 +63205TIP3 H1 1222 5.894 2.288 9.159 0.0524 -0.6863 0.7502 +63205TIP3 H2 1223 6.041 2.325 9.166 -0.0248 -0.0841 -0.4810 +63206TIP3 OH2 1224 9.543 7.556 14.091 -0.4277 -0.1122 0.2339 +63206TIP3 H1 1225 9.574 7.515 14.172 1.2442 -0.1049 -0.3794 +63206TIP3 H2 1226 9.593 7.637 14.085 -0.7540 0.0284 -0.6661 +63207TIP3 OH2 1227 0.769 9.893 11.287 0.1026 0.0661 -0.1237 +63207TIP3 H1 1228 0.841 9.831 11.280 0.1997 0.2315 -0.5918 +63207TIP3 H2 1229 0.777 9.930 11.375 0.1838 -0.4080 0.0691 +63208TIP3 OH2 1230 3.473 6.442 11.223 -0.5396 0.1076 0.0726 +63208TIP3 H1 1231 3.483 6.533 11.251 -0.0660 0.2902 -0.6466 +63208TIP3 H2 1232 3.555 6.422 11.177 -0.6795 -0.6509 0.1423 +63209TIP3 OH2 1233 -0.018 8.876 8.371 0.1651 0.1488 0.2716 +63209TIP3 H1 1234 0.075 8.855 8.362 0.1121 -0.2086 0.5692 +63209TIP3 H2 1235 -0.052 8.874 8.281 0.4417 0.2702 0.1636 +63210TIP3 OH2 1236 11.549 10.841 15.260 -0.1895 0.2441 0.3133 +63210TIP3 H1 1237 11.620 10.852 15.323 -0.3106 1.3394 0.2794 +63210TIP3 H2 1238 11.507 10.758 15.285 0.6785 -0.0698 0.7455 +63211TIP3 OH2 1239 5.413 7.791 13.436 -0.5678 -0.8114 -0.4891 +63211TIP3 H1 1240 5.426 7.879 13.403 -2.8962 -0.7310 -1.3577 +63211TIP3 H2 1241 5.470 7.786 13.513 1.4064 0.5942 -1.7615 +63212TIP3 OH2 1242 5.904 5.404 12.216 0.1785 -0.0807 0.5640 +63212TIP3 H1 1243 5.877 5.403 12.124 -0.5523 -2.6080 0.7220 +63212TIP3 H2 1244 5.997 5.380 12.214 -0.4235 -2.8279 0.4952 +63213TIP3 OH2 1245 9.252 3.864 11.600 -0.6949 0.1649 0.1919 +63213TIP3 H1 1246 9.282 3.813 11.675 -0.6084 -0.0164 0.0353 +63213TIP3 H2 1247 9.181 3.918 11.634 -0.4382 0.3219 0.4788 +63214TIP3 OH2 1248 3.583 10.378 16.061 0.2732 -0.1296 -0.1186 +63214TIP3 H1 1249 3.602 10.318 15.989 -0.0646 0.3271 -0.6059 +63214TIP3 H2 1250 3.599 10.465 16.024 -1.3309 0.1976 -0.1153 +63215TIP3 OH2 1251 10.183 3.602 10.629 0.3407 -0.2711 -0.1308 +63215TIP3 H1 1252 10.237 3.628 10.703 -0.1861 0.6887 -0.0643 +63215TIP3 H2 1253 10.126 3.678 10.613 1.0126 -0.1065 -2.0425 +63216TIP3 OH2 1254 10.350 10.200 13.766 0.4533 -0.3838 -0.7370 +63216TIP3 H1 1255 10.268 10.239 13.796 1.6138 2.9474 -1.5307 +63216TIP3 H2 1256 10.342 10.199 13.670 0.4260 -2.3726 -0.7551 +63217TIP3 OH2 1257 11.696 0.564 14.434 -0.5527 0.0946 -0.1418 +63217TIP3 H1 1258 11.617 0.543 14.385 -0.4958 0.0768 -0.2264 +63217TIP3 H2 1259 11.681 0.529 14.522 -0.9363 0.7164 0.0506 +63218TIP3 OH2 1260 10.040 6.465 8.932 -0.3236 -0.3061 1.0650 +63218TIP3 H1 1261 9.978 6.532 8.964 -0.4891 0.0278 0.0953 +63218TIP3 H2 1262 10.022 6.388 8.986 -0.3669 0.3252 1.9786 +63219TIP3 OH2 1263 11.086 1.928 9.500 -0.0068 -0.0552 -0.1081 +63219TIP3 H1 1264 11.122 1.840 9.514 0.9208 0.0590 -1.5760 +63219TIP3 H2 1265 11.072 1.962 9.589 3.4456 -0.1785 0.6594 +63220TIP3 OH2 1266 1.520 11.671 12.208 -0.1187 -0.0774 -0.4828 +63220TIP3 H1 1267 1.540 11.722 12.129 -0.3013 1.2147 0.2853 +63220TIP3 H2 1268 1.579 11.705 12.275 -0.1411 -0.9938 0.0277 +63221TIP3 OH2 1269 7.655 10.160 14.164 -0.2603 0.2472 -0.3091 +63221TIP3 H1 1270 7.741 10.133 14.196 -0.4059 -1.6992 -1.4316 +63221TIP3 H2 1271 7.597 10.088 14.187 -1.0797 0.4311 -1.7008 +63222TIP3 OH2 1272 9.378 6.155 13.356 -0.0219 0.4699 -0.1578 +63222TIP3 H1 1273 9.322 6.164 13.433 -1.2630 -0.1060 -0.9595 +63222TIP3 H2 1274 9.447 6.220 13.369 -0.3283 0.5426 1.3200 +63223TIP3 OH2 1275 10.531 1.063 10.225 -0.3773 0.0142 0.2045 +63223TIP3 H1 1276 10.465 1.001 10.194 -0.9568 0.5441 0.3501 +63223TIP3 H2 1277 10.614 1.017 10.215 -0.8315 -0.9403 0.6838 +63224TIP3 OH2 1278 6.000 0.872 11.194 -0.5880 -0.1255 0.4104 +63224TIP3 H1 1279 5.918 0.827 11.172 -0.5815 0.1298 -0.1290 +63224TIP3 H2 1280 6.013 0.852 11.287 -1.9401 0.9100 0.8491 +63225TIP3 OH2 1281 2.574 3.997 10.408 -0.0576 0.0382 -0.0325 +63225TIP3 H1 1282 2.650 4.036 10.365 -0.7784 -0.5698 -1.9648 +63225TIP3 H2 1283 2.517 4.071 10.429 0.7711 0.4395 0.8903 +63226TIP3 OH2 1284 5.186 0.938 11.147 0.1243 -0.7576 0.4186 +63226TIP3 H1 1285 5.249 0.897 11.087 -0.2118 -0.3271 -0.2355 +63226TIP3 H2 1286 5.235 1.008 11.189 0.0005 -0.2116 -0.3324 +63227TIP3 OH2 1287 2.965 5.251 13.499 -0.8215 -0.2062 -0.6209 +63227TIP3 H1 1288 2.931 5.340 13.503 -1.0343 -0.3280 1.6022 +63227TIP3 H2 1289 3.055 5.261 13.467 -1.3147 0.6133 -1.8356 +63228TIP3 OH2 1290 2.247 4.969 14.616 -0.5032 0.7247 -0.3583 +63228TIP3 H1 1291 2.193 4.985 14.694 0.6306 0.9390 0.4077 +63228TIP3 H2 1292 2.195 4.908 14.563 -0.2244 -1.5343 1.7823 +63229TIP3 OH2 1293 5.429 10.378 13.493 1.1010 0.0940 0.3602 +63229TIP3 H1 1294 5.353 10.322 13.506 0.4278 0.8782 -0.1288 +63229TIP3 H2 1295 5.501 10.330 13.533 0.4556 -0.9127 0.3458 +63230TIP3 OH2 1296 4.525 1.663 9.255 0.4557 -0.3533 -0.0946 +63230TIP3 H1 1297 4.580 1.585 9.261 1.5650 0.2332 -1.8699 +63230TIP3 H2 1298 4.548 1.702 9.170 -1.8785 0.5522 -0.3842 +63231TIP3 OH2 1299 8.273 10.635 12.897 0.0064 -1.0565 0.0287 +63231TIP3 H1 1300 8.319 10.563 12.940 -1.0445 -1.9495 -0.2929 +63231TIP3 H2 1301 8.342 10.682 12.850 0.8556 -1.2737 1.0119 +63232TIP3 OH2 1302 8.403 0.307 12.776 0.1128 0.6431 0.0120 +63232TIP3 H1 1303 8.330 0.369 12.778 1.2908 2.0785 1.2949 +63232TIP3 H2 1304 8.368 0.230 12.731 -1.1316 2.5597 -2.6033 +63233TIP3 OH2 1305 6.504 0.185 11.122 0.5973 0.0604 -0.4049 +63233TIP3 H1 1306 6.598 0.169 11.123 0.4965 -0.5346 0.7494 +63233TIP3 H2 1307 6.468 0.123 11.184 -0.5715 0.2807 -0.8328 +63234TIP3 OH2 1308 3.453 4.703 12.868 0.1742 -0.5294 0.5726 +63234TIP3 H1 1309 3.508 4.749 12.931 -0.1677 1.3212 -0.4052 +63234TIP3 H2 1310 3.476 4.741 12.783 -1.4608 -0.8110 -0.0460 +63235TIP3 OH2 1311 4.711 1.803 10.578 0.0558 0.0174 0.3326 +63235TIP3 H1 1312 4.784 1.818 10.638 -0.7954 0.2818 1.3414 +63235TIP3 H2 1313 4.691 1.890 10.543 0.2900 -0.0727 -0.0293 +63236TIP3 OH2 1314 6.981 8.863 11.054 -0.3914 0.0040 0.3125 +63236TIP3 H1 1315 7.033 8.817 10.989 -0.4733 -0.9896 0.9388 +63236TIP3 H2 1316 6.944 8.794 11.109 -1.5432 0.7407 0.4992 +63237TIP3 OH2 1317 0.803 10.817 13.983 0.0787 0.2226 -0.6510 +63237TIP3 H1 1318 0.851 10.873 14.043 -0.0175 -0.2993 -0.0814 +63237TIP3 H2 1319 0.816 10.857 13.897 2.2126 -0.3585 -0.6407 +63238TIP3 OH2 1320 8.840 2.333 12.284 0.2434 -0.3135 -0.4063 +63238TIP3 H1 1321 8.781 2.382 12.227 0.8428 0.1076 -0.6714 +63238TIP3 H2 1322 8.922 2.382 12.282 1.0109 -1.5744 -1.0547 +63239TIP3 OH2 1323 2.497 7.940 8.716 -0.2388 -0.1561 0.2159 +63239TIP3 H1 1324 2.591 7.924 8.720 -0.4386 -1.1969 3.3033 +63239TIP3 H2 1325 2.489 8.025 8.672 2.2800 0.7284 1.2874 +63240TIP3 OH2 1326 3.881 2.326 15.955 0.2857 0.4941 -0.0150 +63240TIP3 H1 1327 3.799 2.374 15.967 0.0800 0.8094 -2.1930 +63240TIP3 H2 1328 3.863 2.238 15.986 -1.3001 0.2311 -1.5614 +63241TIP3 OH2 1329 9.269 7.979 13.368 0.9301 0.5648 0.5160 +63241TIP3 H1 1330 9.305 7.915 13.306 0.9160 1.2269 -0.1839 +63241TIP3 H2 1331 9.340 8.042 13.381 0.4402 1.2216 0.0489 +63242TIP3 OH2 1332 2.959 8.991 9.947 -0.0376 -0.6708 0.6868 +63242TIP3 H1 1333 2.920 9.034 9.871 1.4564 0.5094 0.5245 +63242TIP3 H2 1334 2.919 9.034 10.022 0.0478 -0.3072 0.5303 +63243TIP3 OH2 1335 4.143 8.336 11.745 0.2530 -0.0538 -0.6154 +63243TIP3 H1 1336 4.073 8.351 11.681 0.6690 0.3764 -0.9810 +63243TIP3 H2 1337 4.146 8.417 11.796 -0.5014 -0.6322 0.3863 +63244TIP3 OH2 1338 5.604 1.071 11.768 0.0360 0.0674 -0.0841 +63244TIP3 H1 1339 5.547 1.147 11.773 0.5693 0.5476 -1.0964 +63244TIP3 H2 1340 5.630 1.055 11.859 0.7500 1.7364 0.0385 +63245TIP3 OH2 1341 0.276 7.528 14.147 0.0115 -0.2594 -0.1271 +63245TIP3 H1 1342 0.279 7.571 14.232 0.4880 -0.6177 0.0401 +63245TIP3 H2 1343 0.368 7.516 14.123 -0.1061 0.6809 -1.1243 +63246TIP3 OH2 1344 4.492 4.623 15.306 -0.4553 -0.0543 0.2707 +63246TIP3 H1 1345 4.543 4.599 15.229 -0.6591 0.2533 0.0394 +63246TIP3 H2 1346 4.544 4.692 15.349 -0.3391 -0.2294 0.4136 +63247TIP3 OH2 1347 11.660 10.100 11.599 0.3781 -0.4541 0.4163 +63247TIP3 H1 1348 11.588 10.064 11.547 1.4641 -1.0505 -0.7301 +63247TIP3 H2 1349 11.623 10.109 11.687 -1.6244 0.9188 -0.4762 +63248TIP3 OH2 1350 0.824 7.972 9.786 0.0834 -0.1523 -0.3231 +63248TIP3 H1 1351 0.885 8.046 9.784 -2.4123 2.0074 -1.0396 +63248TIP3 H2 1352 0.839 7.932 9.872 -0.1205 2.7089 1.1712 +63249TIP3 OH2 1353 11.360 7.751 9.424 0.0592 -0.2961 -0.0476 +63249TIP3 H1 1354 11.279 7.784 9.385 -0.0832 2.3137 2.2060 +63249TIP3 H2 1355 11.334 7.723 9.512 0.8897 -3.4406 -0.6648 +63250TIP3 OH2 1356 10.257 0.281 9.662 0.2229 0.3911 0.3161 +63250TIP3 H1 1357 10.298 0.365 9.639 0.2862 0.0433 -0.9024 +63250TIP3 H2 1358 10.166 0.304 9.682 -0.2474 0.5429 -1.8005 +63251TIP3 OH2 1359 2.864 4.311 10.857 -0.4082 -0.4475 -0.0641 +63251TIP3 H1 1360 2.835 4.312 10.948 1.2731 1.0822 0.5063 +63251TIP3 H2 1361 2.942 4.255 10.858 -0.1338 -0.0749 -0.4716 +63252TIP3 OH2 1362 0.075 9.970 12.705 -0.3606 0.2184 -0.3383 +63252TIP3 H1 1363 0.090 9.907 12.775 2.5049 0.3833 -0.6650 +63252TIP3 H2 1364 0.118 10.050 12.736 0.4872 0.4506 -2.0030 +63253TIP3 OH2 1365 1.705 9.013 8.284 -0.2109 -0.0445 0.0487 +63253TIP3 H1 1366 1.715 9.091 8.339 -0.8755 0.6563 -0.7777 +63253TIP3 H2 1367 1.643 8.958 8.332 0.0790 0.0468 0.5298 +63254TIP3 OH2 1368 11.377 1.983 9.624 -0.3260 -0.1458 0.1099 +63254TIP3 H1 1369 11.284 1.962 9.635 -0.7785 1.4336 -0.5143 +63254TIP3 H2 1370 11.419 1.944 9.701 -1.5930 -0.2916 0.7554 +63255TIP3 OH2 1371 2.176 11.405 10.095 0.4384 -0.8269 -0.2282 +63255TIP3 H1 1372 2.104 11.385 10.155 0.0887 1.2466 0.1161 +63255TIP3 H2 1373 2.141 11.474 10.039 1.9074 -0.3599 -0.5965 +63256TIP3 OH2 1374 8.182 7.818 12.286 -0.2211 0.4192 -0.3622 +63256TIP3 H1 1375 8.257 7.781 12.332 -0.5532 -0.5675 -0.6001 +63256TIP3 H2 1376 8.177 7.908 12.318 2.5802 1.3738 -2.1612 +63257TIP3 OH2 1377 2.927 0.363 15.502 0.9446 0.1624 -0.0771 +63257TIP3 H1 1378 2.952 0.276 15.472 -1.6005 -0.0568 -1.8691 +63257TIP3 H2 1379 2.912 0.413 15.422 -1.5683 0.9946 0.8198 +63258TIP3 OH2 1380 5.524 9.971 9.489 -0.2051 -0.1003 0.6244 +63258TIP3 H1 1381 5.608 9.980 9.444 -0.1071 -0.0320 0.8170 +63258TIP3 H2 1382 5.490 10.060 9.495 -1.0021 -0.2747 -0.7746 +63259TIP3 OH2 1383 8.283 8.165 12.753 -0.2653 -0.1580 -0.6409 +63259TIP3 H1 1384 8.316 8.212 12.829 2.7385 -1.3352 -1.0662 +63259TIP3 H2 1385 8.199 8.128 12.782 0.3807 0.1101 1.8074 +63260TIP3 OH2 1386 9.846 5.726 8.822 -0.1323 -0.3075 -0.0735 +63260TIP3 H1 1387 9.901 5.686 8.889 -0.3643 -0.3208 0.1107 +63260TIP3 H2 1388 9.857 5.820 8.834 -0.7110 -0.2985 0.4390 +63261TIP3 OH2 1389 10.678 2.254 15.722 -0.1473 -0.0594 0.1557 +63261TIP3 H1 1390 10.669 2.337 15.676 -0.7487 0.4513 1.1674 +63261TIP3 H2 1391 10.772 2.233 15.715 -0.3745 -0.5828 -2.2443 +63262TIP3 OH2 1392 6.436 5.597 7.753 -0.0431 -0.3106 0.6424 +63262TIP3 H1 1393 6.525 5.561 7.758 0.6304 0.6239 -2.2839 +63262TIP3 H2 1394 6.442 5.682 7.797 0.0450 -0.9468 1.8936 +63263TIP3 OH2 1395 0.636 2.687 11.423 0.6489 0.4689 0.7384 +63263TIP3 H1 1396 0.580 2.647 11.356 1.2574 -0.2914 0.6757 +63263TIP3 H2 1397 0.596 2.663 11.506 -0.9654 2.6441 0.6781 +63264TIP3 OH2 1398 1.852 8.985 14.879 0.2126 0.1592 -0.2147 +63264TIP3 H1 1399 1.798 8.912 14.849 0.1939 0.0096 0.1772 +63264TIP3 H2 1400 1.912 9.002 14.806 -2.0190 2.0332 -1.7689 +63265TIP3 OH2 1401 6.329 9.480 10.781 0.3832 0.7284 -0.2155 +63265TIP3 H1 1402 6.354 9.387 10.777 -1.5782 0.0484 1.3559 +63265TIP3 H2 1403 6.339 9.511 10.691 0.2614 -1.2428 -0.9712 +63266TIP3 OH2 1404 7.522 3.977 11.237 -0.2546 -0.0095 -0.0761 +63266TIP3 H1 1405 7.558 3.974 11.326 -0.6005 -2.0866 0.0503 +63266TIP3 H2 1406 7.427 3.976 11.250 -0.3139 0.4582 -0.4622 +63267TIP3 OH2 1407 3.193 9.467 12.488 -0.0029 -0.0816 -0.2350 +63267TIP3 H1 1408 3.210 9.559 12.507 -1.4900 -0.0268 0.9815 +63267TIP3 H2 1409 3.191 9.463 12.392 -1.8179 1.5637 -0.3283 +63268TIP3 OH2 1410 6.346 10.228 10.872 -0.3765 0.2083 0.5505 +63268TIP3 H1 1411 6.326 10.182 10.791 1.4368 2.2437 -1.1900 +63268TIP3 H2 1412 6.276 10.294 10.879 -0.2449 0.3701 0.3499 +63269TIP3 OH2 1413 0.719 8.152 15.699 -0.2507 -0.2013 0.2262 +63269TIP3 H1 1414 0.775 8.194 15.764 0.8022 0.6919 -1.2028 +63269TIP3 H2 1415 0.662 8.223 15.668 0.4848 -0.1567 -1.0885 +63270TIP3 OH2 1416 4.403 4.281 13.114 -0.3617 -0.1776 -0.2435 +63270TIP3 H1 1417 4.370 4.230 13.187 -3.1030 0.0508 -1.1964 +63270TIP3 H2 1418 4.477 4.331 13.150 -1.3573 -0.3755 2.2354 +63271TIP3 OH2 1419 9.947 0.510 15.233 0.0851 0.1878 0.3147 +63271TIP3 H1 1420 9.873 0.550 15.279 -0.7614 0.2986 -1.0833 +63271TIP3 H2 1421 9.946 0.551 15.146 1.2129 -0.5136 -0.0506 +63272TIP3 OH2 1422 5.747 6.814 10.435 -0.6884 -0.5073 0.0342 +63272TIP3 H1 1423 5.714 6.794 10.523 0.3834 -0.0733 0.5529 +63272TIP3 H2 1424 5.838 6.785 10.436 -0.3010 0.5994 -0.5227 +63273TIP3 OH2 1425 0.912 4.254 13.578 0.0022 0.6263 -0.1034 +63273TIP3 H1 1426 0.887 4.343 13.604 0.4781 0.3493 1.4013 +63273TIP3 H2 1427 0.994 4.266 13.530 -0.3477 1.0652 -0.6059 +63274TIP3 OH2 1428 3.696 7.961 10.675 0.1551 -0.2472 0.2550 +63274TIP3 H1 1429 3.781 7.917 10.689 -0.0181 -0.6322 0.1057 +63274TIP3 H2 1430 3.713 8.025 10.606 0.3616 -0.2110 0.3383 +63275TIP3 OH2 1431 8.509 9.819 13.748 0.3651 -0.5117 -0.2489 +63275TIP3 H1 1432 8.529 9.855 13.835 -1.8939 -1.1994 0.6358 +63275TIP3 H2 1433 8.481 9.729 13.765 0.4874 -0.8651 -1.7749 +63276TIP3 OH2 1434 11.674 1.669 14.580 -0.4872 -0.1318 -0.4343 +63276TIP3 H1 1435 11.690 1.627 14.665 0.4364 -0.5259 -0.7926 +63276TIP3 H2 1436 11.603 1.619 14.541 -0.6896 -0.1603 -0.0301 +63277TIP3 OH2 1437 7.902 6.530 11.537 -0.5498 0.8352 0.2089 +63277TIP3 H1 1438 7.889 6.619 11.505 0.6786 2.0146 2.6513 +63277TIP3 H2 1439 7.922 6.541 11.630 -0.5158 -2.0280 0.6352 +63278TIP3 OH2 1440 0.449 10.435 10.208 0.3374 -0.3661 -0.0076 +63278TIP3 H1 1441 0.476 10.463 10.295 1.4667 1.0717 -0.7726 +63278TIP3 H2 1442 0.531 10.408 10.166 0.0200 0.2536 -1.0559 +63279TIP3 OH2 1443 3.411 5.835 9.424 0.0540 -0.2445 0.3651 +63279TIP3 H1 1444 3.389 5.821 9.332 -0.6556 -0.9813 0.6435 +63279TIP3 H2 1445 3.450 5.923 9.425 2.3466 -1.1440 -1.0109 +63280TIP3 OH2 1446 11.491 8.126 14.426 -0.3194 0.0765 -0.1741 +63280TIP3 H1 1447 11.543 8.190 14.474 -1.4950 0.1920 0.9975 +63280TIP3 H2 1448 11.543 8.045 14.429 0.5531 0.6211 -0.4881 +63281TIP3 OH2 1449 9.401 1.758 10.858 0.5169 -0.0475 0.0481 +63281TIP3 H1 1450 9.437 1.813 10.928 0.0741 1.2691 -0.7275 +63281TIP3 H2 1451 9.471 1.753 10.793 0.1310 0.6174 -0.4276 +63282TIP3 OH2 1452 7.394 8.208 9.364 -0.2616 -0.4569 -0.7799 +63282TIP3 H1 1453 7.398 8.224 9.270 0.0467 -0.6620 -0.8043 +63282TIP3 H2 1454 7.373 8.115 9.371 -1.8948 -0.1034 -0.6425 +63283TIP3 OH2 1455 6.470 7.709 16.252 -0.4358 0.7475 0.0229 +63283TIP3 H1 1456 6.543 7.767 16.276 -1.0019 1.7824 -0.6629 +63283TIP3 H2 1457 6.501 7.622 16.275 2.2845 0.7107 -2.9192 +63284TIP3 OH2 1458 6.047 2.572 14.725 -0.4696 0.1455 -0.5152 +63284TIP3 H1 1459 6.007 2.485 14.715 0.9938 -0.2608 -4.3853 +63284TIP3 H2 1460 6.007 2.625 14.657 3.9106 0.2222 -3.3689 +63285TIP3 OH2 1461 1.448 4.813 8.428 -0.3236 0.1851 0.0687 +63285TIP3 H1 1462 1.395 4.796 8.505 -0.5043 0.3512 -0.0168 +63285TIP3 H2 1463 1.533 4.773 8.447 -0.5485 -0.2795 0.1150 +63286TIP3 OH2 1464 10.363 0.010 13.587 0.4880 -0.2571 -0.5004 +63286TIP3 H1 1465 10.319 0.092 13.564 -0.4409 -0.6347 -0.1522 +63286TIP3 H2 1466 10.298 -0.058 13.567 -0.0449 -0.6795 2.2502 +63287TIP3 OH2 1467 9.726 10.677 8.733 -0.2787 0.4651 0.1137 +63287TIP3 H1 1468 9.794 10.632 8.683 -0.5673 0.6150 -0.4231 +63287TIP3 H2 1469 9.712 10.759 8.686 0.3910 1.2224 1.1937 +63288TIP3 OH2 1470 9.509 4.050 10.433 0.7533 -0.2167 -0.6533 +63288TIP3 H1 1471 9.475 4.089 10.353 0.9131 1.4374 0.0485 +63288TIP3 H2 1472 9.443 3.986 10.458 -1.1375 1.7812 -0.1936 +63289TIP3 OH2 1473 0.452 10.466 14.700 0.3052 0.7958 0.0425 +63289TIP3 H1 1474 0.377 10.407 14.709 0.2273 0.7999 -0.5615 +63289TIP3 H2 1475 0.502 10.431 14.626 -0.6283 2.4166 -1.4297 +63290TIP3 OH2 1476 0.784 4.216 10.193 0.4876 -1.0512 -0.1801 +63290TIP3 H1 1477 0.865 4.247 10.152 0.5634 1.1340 1.4706 +63290TIP3 H2 1478 0.730 4.186 10.120 2.5014 -1.9777 -1.3784 +63291TIP3 OH2 1479 2.483 5.201 11.831 0.3508 0.4926 0.2651 +63291TIP3 H1 1480 2.453 5.114 11.860 0.3626 0.5961 0.5935 +63291TIP3 H2 1481 2.411 5.234 11.777 0.7969 -0.1680 -0.7586 +63292TIP3 OH2 1482 3.464 0.288 12.969 -0.5407 -0.0220 -0.1763 +63292TIP3 H1 1483 3.404 0.221 13.002 0.8023 -1.0318 0.3118 +63292TIP3 H2 1484 3.548 0.242 12.960 0.7380 1.8577 1.3410 +63293TIP3 OH2 1485 9.356 5.059 14.715 -0.2305 0.7044 -0.2724 +63293TIP3 H1 1486 9.349 5.073 14.621 0.2950 -0.6493 -0.5268 +63293TIP3 H2 1487 9.275 5.095 14.751 -0.9410 0.2213 -1.3550 +63294TIP3 OH2 1488 2.157 9.984 14.630 -0.1732 0.4488 0.2390 +63294TIP3 H1 1489 2.193 9.959 14.545 -1.3463 -0.2552 -0.0690 +63294TIP3 H2 1490 2.233 10.018 14.679 0.7066 -0.0754 -0.7231 +63295TIP3 OH2 1491 10.381 0.139 8.563 0.1275 0.4587 -0.7154 +63295TIP3 H1 1492 10.443 0.076 8.526 -0.9692 0.5422 -2.9011 +63295TIP3 H2 1493 10.432 0.218 8.579 1.3207 -0.6238 1.1575 +63296TIP3 OH2 1494 9.851 1.159 10.819 -0.3407 0.6185 -0.0530 +63296TIP3 H1 1495 9.932 1.121 10.787 1.1447 1.6581 2.2076 +63296TIP3 H2 1496 9.812 1.091 10.874 0.1146 0.8488 0.5640 +63297TIP3 OH2 1497 3.359 6.879 14.388 -0.1242 0.0533 0.2513 +63297TIP3 H1 1498 3.403 6.962 14.370 -0.8313 0.9535 2.3572 +63297TIP3 H2 1499 3.266 6.901 14.387 -0.3114 -0.6746 1.0116 +63298TIP3 OH2 1500 2.650 2.257 12.031 0.0930 -0.8360 0.0939 +63298TIP3 H1 1501 2.642 2.308 12.111 -0.4417 -1.3070 0.3431 +63298TIP3 H2 1502 2.744 2.245 12.019 0.1522 -1.3756 1.0373 +63299TIP3 OH2 1503 1.854 0.632 10.727 0.0791 -0.1736 -0.3674 +63299TIP3 H1 1504 1.856 0.679 10.810 -1.6335 -0.7951 0.0756 +63299TIP3 H2 1505 1.935 0.581 10.725 1.0153 1.2597 0.0408 +63300TIP3 OH2 1506 6.369 8.356 9.402 0.5400 0.2487 0.0596 +63300TIP3 H1 1507 6.407 8.324 9.484 1.6233 -0.3415 -0.6552 +63300TIP3 H2 1508 6.387 8.450 9.401 0.4503 0.2729 0.5233 +63301TIP3 OH2 1509 9.723 1.428 13.558 -0.2925 -0.3249 0.3260 +63301TIP3 H1 1510 9.711 1.450 13.466 -3.0146 -1.0369 0.4253 +63301TIP3 H2 1511 9.635 1.403 13.588 0.7755 -1.4282 2.7639 +63302TIP3 OH2 1512 1.660 9.892 8.647 -0.2656 0.2545 -0.4852 +63302TIP3 H1 1513 1.712 9.902 8.727 -1.5806 0.4346 0.3765 +63302TIP3 H2 1514 1.606 9.971 8.644 -0.2501 0.2333 -1.5401 +63303TIP3 OH2 1515 8.184 11.163 14.663 0.4484 -0.4311 0.1120 +63303TIP3 H1 1516 8.250 11.210 14.613 -0.4700 0.6798 -0.1018 +63303TIP3 H2 1517 8.123 11.130 14.596 0.4068 -0.8428 0.3496 +63304TIP3 OH2 1518 9.066 2.175 13.205 -0.6247 -0.0956 0.0001 +63304TIP3 H1 1519 8.998 2.178 13.272 -0.4652 -2.1751 0.3157 +63304TIP3 H2 1520 9.134 2.119 13.242 0.4085 0.3971 -1.0763 +63305TIP3 OH2 1521 10.598 10.463 13.823 0.6655 -0.2407 -0.2498 +63305TIP3 H1 1522 10.508 10.495 13.831 -0.2467 -2.9433 2.1309 +63305TIP3 H2 1523 10.623 10.484 13.733 -2.8464 -0.5600 -1.4486 +63306TIP3 OH2 1524 7.383 1.316 11.578 -0.6278 -0.2004 0.3499 +63306TIP3 H1 1525 7.441 1.357 11.640 0.6078 -1.8411 0.3550 +63306TIP3 H2 1526 7.309 1.284 11.630 -1.1803 1.1911 0.4579 +63307TIP3 OH2 1527 0.306 6.775 14.681 -0.0314 0.4421 -0.0088 +63307TIP3 H1 1528 0.229 6.725 14.657 0.3398 -1.7108 2.7835 +63307TIP3 H2 1529 0.272 6.861 14.705 -1.2340 0.2600 -0.9867 +63308TIP3 OH2 1530 2.844 3.288 13.997 0.1952 0.1801 -0.3797 +63308TIP3 H1 1531 2.871 3.233 13.924 -0.7644 -0.7437 -0.0820 +63308TIP3 H2 1532 2.765 3.332 13.967 -0.0852 -0.0404 0.0204 +63309TIP3 OH2 1533 8.574 2.062 9.133 -0.1059 0.3798 -0.0246 +63309TIP3 H1 1534 8.603 2.047 9.222 -0.3851 1.0082 0.1769 +63309TIP3 H2 1535 8.479 2.073 9.140 0.0353 1.9015 -0.1886 +63310TIP3 OH2 1536 10.071 7.497 14.635 0.1597 0.2644 0.1015 +63310TIP3 H1 1537 10.089 7.571 14.577 0.7787 0.4192 0.4838 +63310TIP3 H2 1538 10.015 7.440 14.583 -0.6371 1.1687 -0.0724 +63311TIP3 OH2 1539 7.264 1.338 14.854 0.0908 0.3853 -0.0173 +63311TIP3 H1 1540 7.228 1.250 14.868 -0.4525 0.3237 -1.5750 +63311TIP3 H2 1541 7.188 1.396 14.861 -0.0177 0.4535 -1.4318 +63312TIP3 OH2 1542 9.113 5.534 10.471 0.3716 0.1491 -0.0160 +63312TIP3 H1 1543 9.047 5.514 10.537 -0.8709 0.0377 -1.2253 +63312TIP3 H2 1544 9.197 5.516 10.513 -0.2910 1.3795 1.9529 +63313TIP3 OH2 1545 2.672 9.806 13.088 0.0102 -0.4233 0.2515 +63313TIP3 H1 1546 2.717 9.890 13.089 -3.0098 1.3770 2.4859 +63313TIP3 H2 1547 2.618 9.809 13.009 -1.2366 0.5232 1.0919 +63314TIP3 OH2 1548 6.940 4.560 11.171 0.5292 -0.0337 -0.3858 +63314TIP3 H1 1549 6.962 4.593 11.084 0.3610 -2.0953 -1.2766 +63314TIP3 H2 1550 6.850 4.528 11.162 0.2696 0.3364 0.7426 +63315TIP3 OH2 1551 6.904 9.082 13.706 0.3554 0.4513 -0.1720 +63315TIP3 H1 1552 6.964 9.037 13.764 1.6612 0.8875 -1.1401 +63315TIP3 H2 1553 6.957 9.149 13.662 -0.7207 0.5775 -1.3681 +63316TIP3 OH2 1554 8.075 9.838 8.702 0.6406 0.3875 0.4898 +63316TIP3 H1 1555 8.060 9.905 8.769 -0.4579 -0.5021 1.1535 +63316TIP3 H2 1556 8.028 9.761 8.733 0.2571 -0.1102 -1.2000 +63317TIP3 OH2 1557 8.253 1.762 9.173 -0.5796 -0.4225 -0.0850 +63317TIP3 H1 1558 8.323 1.699 9.151 0.4827 0.4827 0.5944 +63317TIP3 H2 1559 8.186 1.747 9.107 0.1598 -1.4808 -0.6319 +63318TIP3 OH2 1560 8.384 0.803 8.586 0.3707 0.0114 -1.3031 +63318TIP3 H1 1561 8.473 0.827 8.612 0.6772 -1.3523 -1.0345 +63318TIP3 H2 1562 8.342 0.887 8.567 1.4787 0.7342 -0.7116 +63319TIP3 OH2 1563 5.386 2.252 11.670 0.5513 -0.1802 0.4098 +63319TIP3 H1 1564 5.394 2.345 11.690 1.7429 -0.8156 3.4882 +63319TIP3 H2 1565 5.318 2.247 11.603 -2.1211 2.6737 2.6238 +63320TIP3 OH2 1566 4.495 5.910 15.492 -0.1444 -0.2677 0.2714 +63320TIP3 H1 1567 4.515 5.816 15.498 1.0034 0.0349 2.0525 +63320TIP3 H2 1568 4.400 5.914 15.481 -0.5854 -1.6250 2.8246 +63321TIP3 OH2 1569 4.667 9.619 11.332 0.0919 0.0955 -0.1412 +63321TIP3 H1 1570 4.662 9.659 11.245 -1.4298 -0.0208 -0.1380 +63321TIP3 H2 1571 4.757 9.589 11.339 0.2824 0.2252 -1.6287 +63322TIP3 OH2 1572 7.731 9.501 8.038 0.0259 -0.1023 -0.0259 +63322TIP3 H1 1573 7.804 9.439 8.035 0.0006 -0.1125 -0.4415 +63322TIP3 H2 1574 7.675 9.476 7.964 -2.7422 -2.9829 2.7472 +63323TIP3 OH2 1575 9.379 1.282 8.157 -0.1661 0.3697 0.3008 +63323TIP3 H1 1576 9.454 1.338 8.136 -0.0886 0.9314 1.9895 +63323TIP3 H2 1577 9.380 1.214 8.089 0.6437 1.5334 -0.8909 +63324TIP3 OH2 1578 6.430 0.920 13.622 -0.6980 0.1603 -0.8398 +63324TIP3 H1 1579 6.357 0.931 13.682 0.1069 -0.4253 0.3021 +63324TIP3 H2 1580 6.507 0.948 13.673 0.1086 -1.1123 -1.3084 +63325TIP3 OH2 1581 0.339 4.469 13.625 0.1518 0.1281 -0.3625 +63325TIP3 H1 1582 0.332 4.433 13.537 -0.5452 -1.9505 0.4731 +63325TIP3 H2 1583 0.360 4.393 13.680 -2.3050 0.7690 1.6384 +63326TIP3 OH2 1584 10.714 0.943 9.300 -0.3653 0.4104 -0.4415 +63326TIP3 H1 1585 10.689 1.035 9.310 0.1825 0.7533 -1.9797 +63326TIP3 H2 1586 10.801 0.937 9.341 -1.3172 0.0239 1.6773 +63327TIP3 OH2 1587 6.204 1.366 13.295 -0.0760 -0.0228 0.1229 +63327TIP3 H1 1588 6.175 1.443 13.246 -0.9791 1.4958 2.8087 +63327TIP3 H2 1589 6.267 1.323 13.238 -1.3255 1.3663 -2.4510 +63328TIP3 OH2 1590 4.365 3.155 11.874 -0.2488 0.1070 -0.4656 +63328TIP3 H1 1591 4.410 3.231 11.837 -1.2805 0.5754 -0.8015 +63328TIP3 H2 1592 4.272 3.175 11.864 -0.5581 -0.4231 1.0413 +63329TIP3 OH2 1593 4.348 11.453 8.320 0.1406 0.2746 -0.0530 +63329TIP3 H1 1594 4.376 11.424 8.233 -0.6625 0.8916 -0.5357 +63329TIP3 H2 1595 4.304 11.377 8.357 0.3321 0.0622 -0.2596 +63330TIP3 OH2 1596 7.372 7.594 11.955 0.6025 0.1887 -0.4712 +63330TIP3 H1 1597 7.306 7.660 11.973 -0.0832 -0.3081 -1.1086 +63330TIP3 H2 1598 7.418 7.625 11.877 -0.1072 -0.3586 -1.1182 +63331TIP3 OH2 1599 0.906 5.417 13.697 -0.2076 -0.0606 0.1160 +63331TIP3 H1 1600 0.952 5.361 13.761 -0.5986 0.8775 1.2554 +63331TIP3 H2 1601 0.874 5.356 13.631 3.3266 -0.7395 -1.2399 +63332TIP3 OH2 1602 8.215 10.104 10.119 -0.1178 -0.1088 0.3459 +63332TIP3 H1 1603 8.260 10.085 10.202 -0.8719 -1.3266 0.4955 +63332TIP3 H2 1604 8.283 10.092 10.052 0.0002 -1.1079 0.6335 +63333TIP3 OH2 1605 2.387 8.831 7.546 0.0423 -0.1412 0.5542 +63333TIP3 H1 1606 2.478 8.817 7.520 -0.3673 -2.4923 0.0833 +63333TIP3 H2 1607 2.388 8.912 7.597 2.3775 -0.0805 0.5106 +63334TIP3 OH2 1608 8.600 1.189 10.225 -0.1922 -0.5674 -0.2792 +63334TIP3 H1 1609 8.537 1.157 10.160 -0.7515 0.3131 -0.1729 +63334TIP3 H2 1610 8.600 1.284 10.214 -0.9660 -0.3173 1.6135 +63335TIP3 OH2 1611 3.483 1.029 13.914 0.2359 -0.2703 0.0912 +63335TIP3 H1 1612 3.561 1.041 13.860 0.6062 1.7324 0.9729 +63335TIP3 H2 1613 3.424 1.100 13.888 -0.4390 -0.5339 0.8551 +63336TIP3 OH2 1614 0.674 4.566 12.866 -0.2486 0.4450 -0.3276 +63336TIP3 H1 1615 0.650 4.656 12.842 -0.0646 1.1055 1.7432 +63336TIP3 H2 1616 0.761 4.574 12.904 0.4855 -0.9117 -1.6061 +63337TIP3 OH2 1617 11.173 4.476 13.677 0.1878 0.5560 -0.3688 +63337TIP3 H1 1618 11.119 4.530 13.735 0.4506 -0.0850 0.5132 +63337TIP3 H2 1619 11.253 4.526 13.665 -0.0310 0.8738 -0.5015 +63338TIP3 OH2 1620 10.821 10.516 9.451 -0.3681 0.3515 -0.4417 +63338TIP3 H1 1621 10.910 10.480 9.458 -0.2647 0.7560 0.4907 +63338TIP3 H2 1622 10.772 10.473 9.520 -0.0536 2.4498 1.2006 +63339TIP3 OH2 1623 2.243 0.952 11.968 -0.0087 -0.4885 0.1640 +63339TIP3 H1 1624 2.262 0.911 12.052 -1.6638 -0.7828 0.4135 +63339TIP3 H2 1625 2.148 0.963 11.966 0.1078 0.6880 -1.1317 +63340TIP3 OH2 1626 7.683 3.325 15.562 0.1240 -0.3763 -0.3290 +63340TIP3 H1 1627 7.748 3.347 15.496 0.2341 0.0930 -0.0667 +63340TIP3 H2 1628 7.656 3.409 15.599 -0.9175 -0.5321 -0.6953 +63341TIP3 OH2 1629 0.369 9.236 9.483 -0.5566 0.1025 -0.7183 +63341TIP3 H1 1630 0.358 9.172 9.413 -2.1669 2.3781 -2.7210 +63341TIP3 H2 1631 0.280 9.256 9.512 -0.0121 0.4668 0.8062 +63342TIP3 OH2 1632 9.620 8.650 11.859 0.4378 0.2871 -0.5740 +63342TIP3 H1 1633 9.572 8.610 11.932 1.5562 -0.8331 -0.4143 +63342TIP3 H2 1634 9.665 8.725 11.897 0.3294 0.2124 -0.2978 +63343TIP3 OH2 1635 8.096 9.420 8.718 -0.0578 0.1009 -0.2293 +63343TIP3 H1 1636 8.010 9.452 8.745 -0.0889 0.5559 -0.8495 +63343TIP3 H2 1637 8.084 9.391 8.627 0.4055 0.0154 -0.2676 +63344TIP3 OH2 1638 2.372 11.128 13.422 0.4710 -0.0185 -0.2250 +63344TIP3 H1 1639 2.332 11.054 13.375 -1.8041 0.2658 1.1105 +63344TIP3 H2 1640 2.352 11.204 13.368 0.7180 -0.0848 -0.4108 +63345TIP3 OH2 1641 3.543 5.538 7.085 -0.2887 0.2199 -0.1338 +63345TIP3 H1 1642 3.633 5.505 7.094 0.0291 1.1674 0.3353 +63345TIP3 H2 1643 3.489 5.460 7.079 0.2685 -0.4396 2.3952 +63346TIP3 OH2 1644 0.083 6.347 10.449 0.2524 -0.4209 0.1381 +63346TIP3 H1 1645 0.059 6.418 10.508 0.8440 -0.7171 0.7383 +63346TIP3 H2 1646 0.092 6.271 10.505 0.3067 -0.8247 -0.4064 +63347TIP3 OH2 1647 7.167 4.198 12.772 0.5819 0.0515 -0.0318 +63347TIP3 H1 1648 7.193 4.189 12.864 -0.2491 0.1161 0.2178 +63347TIP3 H2 1649 7.226 4.265 12.737 2.3038 -1.4321 -0.1215 +63348TIP3 OH2 1650 2.164 5.506 8.651 -0.3131 0.1164 0.2566 +63348TIP3 H1 1651 2.166 5.432 8.712 -1.0465 -0.9500 -0.9754 +63348TIP3 H2 1652 2.176 5.467 8.565 -1.0010 1.4035 -0.4526 +63349TIP3 OH2 1653 10.760 2.228 10.843 0.1887 0.2441 -0.0628 +63349TIP3 H1 1654 10.816 2.232 10.765 0.4182 -1.7987 -0.0588 +63349TIP3 H2 1655 10.674 2.201 10.810 0.2817 -0.6135 0.3702 +63350TIP3 OH2 1656 6.044 7.492 7.619 -0.2311 -0.1562 0.3805 +63350TIP3 H1 1657 6.030 7.408 7.577 -1.1385 -0.1838 0.7040 +63350TIP3 H2 1658 6.044 7.556 7.548 1.1959 -0.4917 0.0600 +63351TIP3 OH2 1659 9.448 4.850 12.082 -0.0974 -0.7534 -0.2192 +63351TIP3 H1 1660 9.524 4.808 12.042 -0.1337 -1.3474 0.3108 +63351TIP3 H2 1661 9.467 4.944 12.078 0.8950 -0.9194 0.3591 +63352TIP3 OH2 1662 11.422 7.558 11.890 -0.1931 -0.4146 0.4437 +63352TIP3 H1 1663 11.475 7.559 11.810 -1.0067 -1.4900 -0.1362 +63352TIP3 H2 1664 11.422 7.466 11.917 -0.8212 -0.2380 1.0755 +63353TIP3 OH2 1665 4.048 10.248 14.329 0.7287 -0.7695 -0.1018 +63353TIP3 H1 1666 4.012 10.211 14.248 0.7225 0.9153 -0.9048 +63353TIP3 H2 1667 3.977 10.302 14.364 2.1556 2.1057 -1.3750 +63354TIP3 OH2 1668 5.360 10.855 14.417 0.3323 0.0090 -0.1310 +63354TIP3 H1 1669 5.278 10.807 14.431 1.2843 -1.3490 1.2070 +63354TIP3 H2 1670 5.422 10.813 14.477 2.5821 -0.4300 -2.5737 +63355TIP3 OH2 1671 10.789 4.866 11.929 0.2602 0.3055 -0.4702 +63355TIP3 H1 1672 10.714 4.827 11.975 0.1877 -0.8241 -1.4856 +63355TIP3 H2 1673 10.752 4.942 11.883 -0.1531 0.0913 -0.5010 +63356TIP3 OH2 1674 9.204 4.760 14.908 0.0879 -0.6535 -0.1607 +63356TIP3 H1 1675 9.156 4.819 14.849 -1.2814 0.1699 1.6687 +63356TIP3 H2 1676 9.294 4.791 14.904 -0.0666 -0.3142 -1.4461 +63357TIP3 OH2 1677 4.472 3.700 9.435 0.5597 -0.4708 -0.0578 +63357TIP3 H1 1678 4.406 3.722 9.502 1.2723 1.4010 0.1060 +63357TIP3 H2 1679 4.427 3.714 9.352 -0.2933 -2.6880 -0.0315 +63358TIP3 OH2 1680 4.735 8.186 9.814 -0.2766 0.0895 -0.7756 +63358TIP3 H1 1681 4.678 8.134 9.872 -0.8835 1.2422 -0.3054 +63358TIP3 H2 1682 4.816 8.197 9.864 -0.4583 0.3066 -0.5267 +63359TIP3 OH2 1683 10.756 2.796 10.998 0.3754 -0.2579 0.0792 +63359TIP3 H1 1684 10.755 2.871 10.938 0.6765 -2.3828 -2.7784 +63359TIP3 H2 1685 10.679 2.810 11.053 -0.4831 1.3719 -1.4054 +63360TIP3 OH2 1686 8.625 6.081 9.759 -0.2586 0.1326 -0.1687 +63360TIP3 H1 1687 8.713 6.091 9.723 0.2890 -0.5994 0.9061 +63360TIP3 H2 1688 8.585 6.167 9.749 0.5353 0.4508 -0.7546 +63361TIP3 OH2 1689 6.125 3.271 11.467 -0.2200 0.0134 -0.6390 +63361TIP3 H1 1690 6.207 3.221 11.466 0.5087 1.1425 0.1222 +63361TIP3 H2 1691 6.118 3.308 11.379 0.3976 0.3632 -0.5532 +63362TIP3 OH2 1692 7.817 8.278 13.148 0.1283 0.4086 -0.1795 +63362TIP3 H1 1693 7.831 8.191 13.110 2.6896 1.0140 -0.8648 +63362TIP3 H2 1694 7.906 8.314 13.157 -0.8297 2.7988 0.4642 +63363TIP3 OH2 1695 1.383 0.032 10.663 0.1161 0.2966 0.2026 +63363TIP3 H1 1696 1.383 -0.000 10.753 2.3248 0.0787 0.1819 +63363TIP3 H2 1697 1.298 0.074 10.653 -0.2951 0.0928 2.3056 +63364TIP3 OH2 1698 10.887 9.438 14.740 0.3615 -0.1037 -0.0624 +63364TIP3 H1 1699 10.825 9.382 14.692 0.4053 -1.5113 1.4291 +63364TIP3 H2 1700 10.970 9.426 14.694 -0.2020 0.9468 -1.4216 +63365TIP3 OH2 1701 4.454 11.451 9.280 0.0459 -0.5976 -0.2819 +63365TIP3 H1 1702 4.452 11.421 9.189 2.8131 0.8352 -0.9382 +63365TIP3 H2 1703 4.543 11.430 9.310 0.1958 1.6345 1.0780 +63366TIP3 OH2 1704 7.274 4.136 15.246 0.0488 0.1073 0.8034 +63366TIP3 H1 1705 7.356 4.166 15.208 -0.8894 -0.6284 -2.0725 +63366TIP3 H2 1706 7.262 4.048 15.211 -1.1907 -0.4415 2.4869 +63367TIP3 OH2 1707 10.136 11.304 14.837 -0.0265 0.2732 0.5352 +63367TIP3 H1 1708 10.091 11.241 14.893 -0.7127 1.5871 1.5145 +63367TIP3 H2 1709 10.066 11.352 14.794 0.4680 1.0273 0.5543 +63368TIP3 OH2 1710 9.550 8.606 14.938 -0.1650 -0.2904 -0.1632 +63368TIP3 H1 1711 9.540 8.511 14.943 -0.8929 -0.1813 0.7607 +63368TIP3 H2 1712 9.602 8.629 15.014 0.1023 0.0459 -0.4456 +63369TIP3 OH2 1713 2.338 7.710 11.367 -0.2452 0.1998 0.1165 +63369TIP3 H1 1714 2.372 7.627 11.400 0.8655 1.0638 1.2610 +63369TIP3 H2 1715 2.277 7.739 11.435 -1.1441 0.0237 -0.5953 +63370TIP3 OH2 1716 2.543 3.849 11.485 -0.1474 -0.4796 -0.3982 +63370TIP3 H1 1717 2.591 3.883 11.410 -0.3191 -1.3664 -0.9302 +63370TIP3 H2 1718 2.528 3.925 11.541 -1.2002 0.4823 -1.9137 +63371TIP3 OH2 1719 0.980 5.140 9.322 0.2244 0.0042 0.0438 +63371TIP3 H1 1720 0.960 5.165 9.412 0.0960 -2.4109 0.7583 +63371TIP3 H2 1721 1.020 5.218 9.284 0.5531 1.0110 2.2694 +63372TIP3 OH2 1722 5.501 8.542 8.049 -0.3222 -0.1108 -0.2472 +63372TIP3 H1 1723 5.464 8.456 8.031 -0.6942 -0.2891 1.2013 +63372TIP3 H2 1724 5.553 8.564 7.972 -0.5535 -1.4522 -0.7951 +63373TIP3 OH2 1725 7.102 8.109 15.431 0.1742 1.0500 0.4366 +63373TIP3 H1 1726 7.127 8.100 15.523 -2.2399 2.1087 1.2935 +63373TIP3 H2 1727 7.041 8.036 15.415 0.6856 0.7862 -0.3919 +63374TIP3 OH2 1728 10.905 5.920 9.139 -0.0358 0.3508 -0.1342 +63374TIP3 H1 1729 10.907 5.860 9.214 -1.5988 -0.9931 -1.0933 +63374TIP3 H2 1730 10.913 6.007 9.178 1.5851 -0.3975 1.3718 +63375TIP3 OH2 1731 6.112 6.619 15.801 0.0617 -0.0748 0.5083 +63375TIP3 H1 1732 6.030 6.644 15.757 -0.1185 -0.1431 0.8043 +63375TIP3 H2 1733 6.112 6.523 15.799 0.8069 -0.0703 -0.7253 +63376TIP3 OH2 1734 5.354 4.185 9.747 0.3503 -0.2641 0.4235 +63376TIP3 H1 1735 5.354 4.152 9.656 -0.4283 -0.6045 0.5354 +63376TIP3 H2 1736 5.286 4.252 9.748 0.5769 -0.0396 0.6811 +63377TIP3 OH2 1737 9.445 4.999 13.479 0.3231 -0.7171 0.0910 +63377TIP3 H1 1738 9.515 4.943 13.443 1.6002 1.3711 -0.8346 +63377TIP3 H2 1739 9.376 4.937 13.504 1.3963 -2.6613 -1.4438 +63378TIP3 OH2 1740 2.079 10.446 10.654 0.5866 -0.3604 0.0710 +63378TIP3 H1 1741 2.004 10.422 10.709 0.1035 -0.7454 -0.7171 +63378TIP3 H2 1742 2.146 10.475 10.715 -0.2599 0.1324 0.7912 +63379TIP3 OH2 1743 2.434 9.490 13.102 0.0481 -0.5304 -0.5216 +63379TIP3 H1 1744 2.471 9.403 13.119 -0.5628 -0.6848 0.0294 +63379TIP3 H2 1745 2.456 9.508 13.010 -0.5569 -1.6245 -0.8901 +63380TIP3 OH2 1746 11.673 1.478 14.268 0.1105 -0.0918 -0.1975 +63380TIP3 H1 1747 11.652 1.446 14.356 -1.8403 -2.6396 -1.4563 +63380TIP3 H2 1748 11.588 1.490 14.226 1.0069 0.5547 -1.9361 +63381TIP3 OH2 1749 8.735 8.691 10.614 0.0553 -0.1317 0.1198 +63381TIP3 H1 1750 8.692 8.760 10.663 -0.2592 2.0628 -2.9647 +63381TIP3 H2 1751 8.724 8.612 10.667 0.0922 2.0486 3.6160 +63382TIP3 OH2 1752 9.697 11.009 15.783 -0.7579 0.5743 0.1263 +63382TIP3 H1 1753 9.682 10.933 15.840 -3.3945 1.0399 0.1484 +63382TIP3 H2 1754 9.683 11.085 15.840 3.4993 1.2952 0.5664 +63383TIP3 OH2 1755 0.244 11.039 13.735 -0.0442 -0.3182 -0.2433 +63383TIP3 H1 1756 0.220 10.971 13.672 2.0721 -0.4871 -0.9810 +63383TIP3 H2 1757 0.278 10.991 13.810 1.6121 -0.1627 -0.8317 +63384TIP3 OH2 1758 6.489 6.229 13.615 0.6510 -0.0376 0.1090 +63384TIP3 H1 1759 6.553 6.163 13.588 -1.4055 -0.9297 -3.2525 +63384TIP3 H2 1760 6.525 6.312 13.586 1.2772 -0.2449 0.2841 +63385TIP3 OH2 1761 0.165 5.591 13.958 0.1580 -0.1703 -0.4473 +63385TIP3 H1 1762 0.246 5.622 13.998 -0.8267 -0.7661 2.2610 +63385TIP3 H2 1763 0.155 5.644 13.879 2.0770 1.4154 0.2901 +63386TIP3 OH2 1764 4.609 9.890 14.844 -0.0051 -0.2508 0.4115 +63386TIP3 H1 1765 4.548 9.961 14.822 1.1420 0.5581 -0.2410 +63386TIP3 H2 1766 4.606 9.886 14.940 -2.2813 -1.3352 0.3744 +63387TIP3 OH2 1767 4.162 5.567 13.843 -0.4513 -0.3873 -0.4899 +63387TIP3 H1 1768 4.078 5.603 13.870 -0.6875 -0.1575 -1.4857 +63387TIP3 H2 1769 4.224 5.640 13.849 -0.3556 -0.5141 0.0853 +63388TIP3 OH2 1770 5.300 2.467 13.036 0.6176 0.1071 -0.1273 +63388TIP3 H1 1771 5.242 2.513 13.097 0.5570 -1.4075 0.9976 +63388TIP3 H2 1772 5.244 2.444 12.962 -0.2211 -1.1812 0.8652 +63389TIP3 OH2 1773 1.653 8.981 14.228 -0.0659 -0.6807 0.1063 +63389TIP3 H1 1774 1.639 9.035 14.306 -2.1676 -0.4065 -0.4005 +63389TIP3 H2 1775 1.605 9.026 14.159 -0.5569 -2.3723 -0.7039 +63390TIP3 OH2 1776 5.258 1.314 14.651 0.4677 -0.1531 -0.3628 +63390TIP3 H1 1777 5.214 1.303 14.567 0.6652 0.1691 -0.5088 +63390TIP3 H2 1778 5.209 1.384 14.695 -0.3815 -1.1414 0.2940 +63391TIP3 OH2 1779 0.948 0.371 11.810 0.0295 -0.3927 -0.4602 +63391TIP3 H1 1780 1.022 0.317 11.837 -0.6075 -0.9497 0.2382 +63391TIP3 H2 1781 0.872 0.314 11.820 -0.8585 0.9946 1.6988 +63392TIP3 OH2 1782 7.853 8.321 8.492 0.5480 0.5114 0.3605 +63392TIP3 H1 1783 7.880 8.307 8.402 2.7315 1.9207 0.7064 +63392TIP3 H2 1784 7.764 8.286 8.497 1.0297 -1.2020 -1.8440 +63393TIP3 OH2 1785 0.739 2.053 11.946 -0.0457 0.1679 -0.3795 +63393TIP3 H1 1786 0.719 2.007 11.864 -1.5108 -3.1203 1.6046 +63393TIP3 H2 1787 0.656 2.092 11.972 0.1646 0.3833 -0.0268 +63394TIP3 OH2 1788 4.994 5.506 10.612 -0.1165 -0.0851 -0.5420 +63394TIP3 H1 1789 5.054 5.572 10.648 -0.7637 0.9957 -1.3902 +63394TIP3 H2 1790 4.955 5.465 10.689 -0.5815 1.3579 0.0295 +63395TIP3 OH2 1791 10.063 3.681 10.062 0.2820 0.0007 -0.2962 +63395TIP3 H1 1792 10.118 3.604 10.048 2.2473 1.2151 0.2883 +63395TIP3 H2 1793 10.006 3.684 9.985 1.1846 -1.2198 -1.0551 +63396TIP3 OH2 1794 10.053 5.885 14.042 -0.2186 -0.1429 0.1205 +63396TIP3 H1 1795 10.035 5.903 14.135 -1.9890 -0.7323 -0.0622 +63396TIP3 H2 1796 9.978 5.831 14.014 -0.0597 0.5845 -1.8239 +63397TIP3 OH2 1797 3.884 0.247 10.975 0.0917 0.5138 -0.4432 +63397TIP3 H1 1798 3.799 0.291 10.974 0.4373 1.2384 0.5740 +63397TIP3 H2 1799 3.947 0.317 10.959 0.5908 0.2364 0.2650 +63398TIP3 OH2 1800 7.412 9.666 9.305 0.2093 0.1057 -0.7253 +63398TIP3 H1 1801 7.345 9.711 9.356 0.4583 -0.9178 0.5667 +63398TIP3 H2 1802 7.369 9.641 9.224 -0.3966 1.1786 -0.7491 +63399TIP3 OH2 1803 -0.016 11.028 11.433 0.5651 -0.0079 -0.3422 +63399TIP3 H1 1804 0.074 10.997 11.431 -0.1447 -2.6297 2.1095 +63399TIP3 H2 1805 -0.010 11.123 11.425 3.4585 -0.1624 -0.8138 +63400TIP3 OH2 1806 7.640 3.187 12.673 -0.3493 0.2119 0.1463 +63400TIP3 H1 1807 7.598 3.212 12.755 -0.0343 0.8664 0.1168 +63400TIP3 H2 1808 7.653 3.093 12.680 0.1042 0.3362 1.0488 +63401TIP3 OH2 1809 4.868 3.997 13.675 -0.5640 -0.1527 0.5073 +63401TIP3 H1 1810 4.818 3.981 13.755 -1.7775 -0.7546 -0.3422 +63401TIP3 H2 1811 4.924 4.071 13.696 -1.9978 0.7136 1.4153 +63402TIP3 OH2 1812 6.801 7.808 16.637 -0.0776 -0.1258 -0.7568 +63402TIP3 H1 1813 6.886 7.833 16.672 0.0685 -0.6996 -0.6905 +63402TIP3 H2 1814 6.753 7.775 16.713 -0.7050 1.0688 -0.6139 +63403TIP3 OH2 1815 2.662 4.566 10.055 -0.4162 -0.2782 -0.0247 +63403TIP3 H1 1816 2.614 4.552 9.973 1.3522 0.1132 -1.1836 +63403TIP3 H2 1817 2.608 4.628 10.104 -0.6655 0.8828 -1.6843 +63404TIP3 OH2 1818 3.981 10.577 9.836 -0.3039 0.4273 -0.3256 +63404TIP3 H1 1819 3.972 10.561 9.742 -0.8047 0.4152 -0.2816 +63404TIP3 H2 1820 3.894 10.607 9.863 0.2082 1.7802 -0.1269 +63405TIP3 OH2 1821 2.963 1.415 9.571 -0.1971 -0.6123 -0.0813 +63405TIP3 H1 1822 3.027 1.458 9.627 0.9830 -0.8073 -1.2376 +63405TIP3 H2 1823 3.010 1.341 9.533 -1.0360 -0.6221 -1.1445 +63406TIP3 OH2 1824 1.490 0.365 12.074 -0.0189 0.2924 -0.4671 +63406TIP3 H1 1825 1.411 0.415 12.093 -1.4727 -1.2944 -1.9559 +63406TIP3 H2 1826 1.556 0.400 12.134 -1.3849 2.7782 -0.2826 +63407TIP3 OH2 1827 0.310 4.389 8.393 -0.2641 0.4011 0.1540 +63407TIP3 H1 1828 0.406 4.391 8.399 -0.2826 2.5527 0.6758 +63407TIP3 H2 1829 0.288 4.465 8.339 -1.6503 -0.9634 -1.3146 +63408TIP3 OH2 1830 1.096 7.060 12.553 -0.3488 -0.5452 0.3304 +63408TIP3 H1 1831 1.091 7.156 12.554 0.0767 -0.5252 1.0588 +63408TIP3 H2 1832 1.187 7.041 12.532 -0.9586 -0.8367 -2.4033 +63409TIP3 OH2 1833 9.842 4.134 12.020 0.3862 0.3299 0.1442 +63409TIP3 H1 1834 9.916 4.185 12.052 1.0248 -1.1073 1.0630 +63409TIP3 H2 1835 9.851 4.137 11.925 0.9232 1.1795 0.2124 +63410TIP3 OH2 1836 2.333 9.596 9.271 -0.1698 0.3201 -0.0841 +63410TIP3 H1 1837 2.407 9.549 9.231 1.8067 1.9170 1.4522 +63410TIP3 H2 1838 2.278 9.622 9.197 0.6668 -1.1201 -1.2614 +63411TIP3 OH2 1839 6.694 1.827 16.759 0.3255 0.4457 -1.0789 +63411TIP3 H1 1840 6.658 1.799 16.675 -0.6187 -0.0680 -0.5289 +63411TIP3 H2 1841 6.629 1.798 16.823 1.4666 0.0267 -0.0829 +63412TIP3 OH2 1842 6.335 10.641 15.540 0.5965 -0.5721 0.4727 +63412TIP3 H1 1843 6.431 10.637 15.530 0.7669 -0.5485 1.9751 +63412TIP3 H2 1844 6.320 10.713 15.601 -0.5074 0.5293 -1.0144 +63413TIP3 OH2 1845 3.468 6.665 15.308 0.6605 0.0070 -0.0457 +63413TIP3 H1 1846 3.409 6.710 15.248 0.2204 -0.4033 0.0807 +63413TIP3 H2 1847 3.482 6.727 15.379 2.5644 1.2117 -1.3699 +63414TIP3 OH2 1848 6.390 11.561 11.090 -0.2445 0.4083 0.2180 +63414TIP3 H1 1849 6.307 11.541 11.047 0.4460 0.6961 -1.3150 +63414TIP3 H2 1850 6.443 11.482 11.079 -0.0289 0.5100 0.5011 +63415TIP3 OH2 1851 11.128 7.444 8.656 0.4614 0.2431 0.3849 +63415TIP3 H1 1852 11.139 7.533 8.622 -0.1377 -0.4149 -1.6840 +63415TIP3 H2 1853 11.208 7.428 8.707 1.4870 1.2816 -0.8269 +63416TIP3 OH2 1854 4.327 7.229 13.945 -0.1953 -0.1626 0.0884 +63416TIP3 H1 1855 4.392 7.233 13.874 -0.2567 -0.1770 0.0308 +63416TIP3 H2 1856 4.243 7.244 13.901 -0.2669 -0.4972 0.1111 +63417TIP3 OH2 1857 6.966 6.866 12.845 -0.1074 -0.2885 0.7550 +63417TIP3 H1 1858 6.881 6.909 12.835 -1.1834 -2.3156 0.6441 +63417TIP3 H2 1859 6.953 6.803 12.915 0.9231 -1.5018 -0.0950 +63418TIP3 OH2 1860 6.552 10.176 11.057 0.1836 0.2789 -0.0126 +63418TIP3 H1 1861 6.510 10.180 10.971 -2.0593 -0.1332 0.9922 +63418TIP3 H2 1862 6.563 10.082 11.074 1.0185 0.3706 -0.0159 +63419TIP3 OH2 1863 0.155 9.209 13.266 -0.0516 -0.1197 -0.3985 +63419TIP3 H1 1864 0.160 9.186 13.359 -1.6986 0.0032 -0.2550 +63419TIP3 H2 1865 0.231 9.166 13.226 0.2669 -0.7729 0.8759 +63420TIP3 OH2 1866 1.946 2.507 9.925 -0.2650 -0.0903 -0.1412 +63420TIP3 H1 1867 2.032 2.469 9.903 -0.4502 -0.7351 0.2263 +63420TIP3 H2 1868 1.967 2.589 9.970 0.1343 0.8782 -1.9643 +63421TIP3 OH2 1869 3.536 7.005 10.468 -0.1339 0.0607 0.3321 +63421TIP3 H1 1870 3.500 6.956 10.394 -1.2480 1.3351 -0.0320 +63421TIP3 H2 1871 3.498 6.963 10.545 1.3051 -1.4936 0.2455 +63422TIP3 OH2 1872 7.827 1.963 13.284 -0.0827 -0.4688 -0.1609 +63422TIP3 H1 1873 7.905 2.016 13.268 -0.8795 0.7052 -0.2897 +63422TIP3 H2 1874 7.773 2.017 13.342 0.1979 -2.2145 1.8875 +63423TIP3 OH2 1875 1.695 9.424 13.119 -0.0011 -0.0951 0.2169 +63423TIP3 H1 1876 1.635 9.430 13.194 0.5406 -0.5224 0.6908 +63423TIP3 H2 1877 1.658 9.354 13.064 -0.5212 0.3707 -0.0324 +63424TIP3 OH2 1878 6.864 3.263 10.935 -0.2160 -0.3426 0.2317 +63424TIP3 H1 1879 6.800 3.282 10.867 -1.2031 -0.7600 1.0116 +63424TIP3 H2 1880 6.821 3.287 11.017 0.9600 0.1937 0.7255 +63425TIP3 OH2 1881 2.908 9.061 10.307 0.2726 -0.2743 -0.4044 +63425TIP3 H1 1882 2.824 9.093 10.274 0.3984 -1.8352 -2.4312 +63425TIP3 H2 1883 2.973 9.112 10.260 0.4752 0.0452 0.2143 +63426TIP3 OH2 1884 8.115 11.547 11.074 0.0190 0.1949 -0.6295 +63426TIP3 H1 1885 8.174 11.578 11.143 0.7507 -0.3559 -0.9849 +63426TIP3 H2 1886 8.152 11.463 11.048 -1.6885 -0.8034 0.0389 +63427TIP3 OH2 1887 1.689 3.989 10.441 0.5226 0.3270 0.5836 +63427TIP3 H1 1888 1.759 3.973 10.504 1.1691 0.9524 0.0369 +63427TIP3 H2 1889 1.718 3.946 10.360 -0.0764 -0.0511 0.5564 +63428TIP3 OH2 1890 8.814 7.432 13.078 0.7834 0.2408 0.8831 +63428TIP3 H1 1891 8.871 7.385 13.139 -0.0818 0.6733 2.0541 +63428TIP3 H2 1892 8.811 7.376 13.000 1.5110 -0.5609 1.4137 +63429TIP3 OH2 1893 8.005 3.125 8.131 -0.3807 0.2726 -0.2908 +63429TIP3 H1 1894 7.920 3.143 8.171 -0.1366 1.4310 -0.2490 +63429TIP3 H2 1895 8.066 3.181 8.179 0.3164 -0.1379 -0.6842 +63430TIP3 OH2 1896 0.399 9.640 8.644 -0.7211 0.1152 0.1601 +63430TIP3 H1 1897 0.451 9.645 8.564 0.0307 -1.7081 0.4846 +63430TIP3 H2 1898 0.351 9.722 8.646 1.0228 1.2470 -0.9318 +63431TIP3 OH2 1899 4.445 6.419 14.597 0.2579 0.1091 -0.5005 +63431TIP3 H1 1900 4.518 6.427 14.535 0.1526 -0.1338 -0.6538 +63431TIP3 H2 1901 4.474 6.354 14.661 0.3305 0.2941 -0.3437 +63432TIP3 OH2 1902 11.391 6.798 11.847 -0.6793 -0.1941 -0.1479 +63432TIP3 H1 1903 11.441 6.863 11.898 -1.5048 -0.3265 0.8537 +63432TIP3 H2 1904 11.378 6.725 11.907 -2.1595 -0.1212 -0.3539 +63433TIP3 OH2 1905 10.766 5.519 9.523 -0.3049 0.3376 0.4413 +63433TIP3 H1 1906 10.738 5.431 9.548 -0.8364 0.5680 0.6545 +63433TIP3 H2 1907 10.746 5.574 9.599 -0.4240 0.7347 0.1274 +63434TIP3 OH2 1908 10.765 3.170 7.697 -0.2966 -0.1020 -0.1029 +63434TIP3 H1 1909 10.834 3.175 7.631 0.1059 1.4258 0.3718 +63434TIP3 H2 1910 10.738 3.261 7.709 -0.7932 -0.4232 1.3763 +63435TIP3 OH2 1911 10.629 5.723 7.249 0.2302 -0.2521 -0.3463 +63435TIP3 H1 1912 10.577 5.667 7.191 1.1050 -0.4634 -0.9548 +63435TIP3 H2 1913 10.592 5.709 7.336 -1.2081 0.1849 -0.8623 +63436TIP3 OH2 1914 7.400 8.908 13.961 0.0053 0.5851 -0.4162 +63436TIP3 H1 1915 7.408 8.928 14.055 -0.3489 0.5525 -0.3763 +63436TIP3 H2 1916 7.488 8.921 13.926 1.0302 -2.8084 0.5663 +63437TIP3 OH2 1917 1.338 9.476 9.034 -0.2391 -0.1363 0.3082 +63437TIP3 H1 1918 1.286 9.403 8.999 -1.2554 0.7620 -0.1285 +63437TIP3 H2 1919 1.321 9.548 8.973 0.5763 0.5243 0.8511 +63438TIP3 OH2 1920 10.416 9.068 8.351 -0.5060 0.1097 -0.0950 +63438TIP3 H1 1921 10.426 9.156 8.315 -0.5937 0.0656 -0.2317 +63438TIP3 H2 1922 10.489 9.019 8.314 -0.3242 0.1821 0.1650 +63439TIP3 OH2 1923 8.229 7.750 10.119 0.4368 0.1056 -0.4043 +63439TIP3 H1 1924 8.207 7.660 10.094 -1.8231 1.0155 -1.9986 +63439TIP3 H2 1925 8.146 7.797 10.116 1.2737 1.9476 2.0342 +63440TIP3 OH2 1926 2.119 8.908 13.682 0.6899 0.0063 -0.2177 +63440TIP3 H1 1927 2.136 8.824 13.725 -2.0775 -1.2849 -1.4245 +63440TIP3 H2 1928 2.171 8.904 13.601 0.9899 -0.2885 -0.0131 +63441TIP3 OH2 1929 3.189 3.457 9.429 -0.1836 0.1604 -0.3032 +63441TIP3 H1 1930 3.155 3.410 9.506 -1.0661 2.5390 0.8546 +63441TIP3 H2 1931 3.278 3.423 9.418 -0.4637 -1.1141 1.0102 +63442TIP3 OH2 1932 7.446 0.891 12.960 -0.3116 -0.3383 -0.0830 +63442TIP3 H1 1933 7.501 0.880 12.883 0.2790 0.1347 0.2619 +63442TIP3 H2 1934 7.398 0.808 12.967 -0.3837 -0.3780 -0.9548 +63443TIP3 OH2 1935 11.187 8.654 12.769 0.3615 0.1724 0.0139 +63443TIP3 H1 1936 11.118 8.588 12.768 -0.2293 0.6243 -3.2764 +63443TIP3 H2 1937 11.245 8.629 12.841 1.1095 -5.0220 -1.9807 +63444TIP3 OH2 1938 7.018 1.417 9.700 0.0898 0.1559 -0.5452 +63444TIP3 H1 1939 6.998 1.496 9.650 -1.7152 0.0495 -0.0850 +63444TIP3 H2 1940 7.020 1.446 9.791 0.7593 -0.1117 -0.4656 +63445TIP3 OH2 1941 4.040 7.428 9.494 0.7421 -0.2808 0.1303 +63445TIP3 H1 1942 4.098 7.369 9.542 2.1586 -0.0172 -1.1919 +63445TIP3 H2 1943 4.091 7.454 9.417 -1.7064 -1.3752 -2.0139 +63446TIP3 OH2 1944 8.625 10.795 14.504 -0.2108 -0.4670 0.0454 +63446TIP3 H1 1945 8.702 10.796 14.446 -0.2580 0.2642 -0.0214 +63446TIP3 H2 1946 8.653 10.844 14.581 -0.8862 0.5875 -0.3591 +63447TIP3 OH2 1947 8.828 4.156 8.291 -0.6679 -0.5776 0.8760 +63447TIP3 H1 1948 8.772 4.117 8.223 0.8258 0.7170 -1.2448 +63447TIP3 H2 1949 8.892 4.088 8.310 2.4050 0.6632 -3.3704 +63448TIP3 OH2 1950 4.769 9.040 10.551 0.0161 -0.6812 -0.7224 +63448TIP3 H1 1951 4.708 9.113 10.559 1.0847 0.4125 -2.0260 +63448TIP3 H2 1952 4.759 9.009 10.462 1.1459 -0.6526 -0.8746 +63449TIP3 OH2 1953 9.995 0.955 11.440 -0.1902 -0.3718 0.3174 +63449TIP3 H1 1954 9.902 0.971 11.456 -0.2764 -1.5874 1.1359 +63449TIP3 H2 1955 10.012 0.869 11.478 1.4097 0.0875 0.7376 +63450TIP3 OH2 1956 11.518 6.089 7.131 0.3142 0.0034 -0.1135 +63450TIP3 H1 1957 11.544 6.158 7.192 -0.8357 0.5441 -0.2156 +63450TIP3 H2 1958 11.558 6.010 7.166 0.8521 0.5536 0.5406 +63451TIP3 OH2 1959 7.933 1.376 11.594 -1.1449 0.4866 0.1923 +63451TIP3 H1 1960 7.899 1.399 11.680 0.3513 1.5765 0.5277 +63451TIP3 H2 1961 7.897 1.442 11.534 -2.3987 -0.4240 -0.1082 +63452TIP3 OH2 1962 7.170 4.792 8.283 -0.2574 -0.0344 -0.4770 +63452TIP3 H1 1963 7.087 4.782 8.331 0.8386 -1.2943 1.2848 +63452TIP3 H2 1964 7.154 4.865 8.223 -2.5419 -0.0527 0.0116 +63453TIP3 OH2 1965 11.670 7.971 10.294 0.1410 -0.3805 0.2545 +63453TIP3 H1 1966 11.755 7.926 10.294 -0.2514 -1.1312 -0.1592 +63453TIP3 H2 1967 11.669 8.019 10.211 1.0837 1.4354 1.2382 +63454TIP3 OH2 1968 4.447 4.935 11.490 0.3370 -0.6397 -0.0287 +63454TIP3 H1 1969 4.468 4.973 11.405 -0.8848 -1.5193 -0.7475 +63454TIP3 H2 1970 4.407 5.008 11.539 0.5756 -0.2636 -0.3820 +63455TIP3 OH2 1971 1.696 6.667 11.994 -0.3615 0.2053 -0.6044 +63455TIP3 H1 1972 1.759 6.622 11.937 -0.3588 -0.1828 -0.2960 +63455TIP3 H2 1973 1.645 6.597 12.034 1.0723 0.3187 1.5855 +63456TIP3 OH2 1974 10.990 2.547 14.279 0.2801 -0.0244 0.5118 +63456TIP3 H1 1975 11.034 2.565 14.196 -2.6446 2.6036 -0.6783 +63456TIP3 H2 1976 11.038 2.598 14.343 -0.0105 1.4853 -0.4333 +63457TIP3 OH2 1977 7.232 5.527 9.386 -0.0023 -0.0662 -0.2867 +63457TIP3 H1 1978 7.247 5.501 9.295 -1.2726 0.2798 -0.6135 +63457TIP3 H2 1979 7.210 5.620 9.381 0.4415 0.0838 0.4332 +63458TIP3 OH2 1980 6.422 3.498 16.110 0.2541 0.2850 -0.3677 +63458TIP3 H1 1981 6.502 3.470 16.065 1.4149 -0.6028 2.0532 +63458TIP3 H2 1982 6.451 3.569 16.168 -1.0334 0.9424 -0.4952 +63459TIP3 OH2 1983 8.752 7.863 15.154 0.1552 -0.1982 -0.5468 +63459TIP3 H1 1984 8.817 7.798 15.181 0.3641 -0.3494 -1.3877 +63459TIP3 H2 1985 8.734 7.842 15.063 0.3219 1.0153 -0.8709 +63460TIP3 OH2 1986 4.170 4.715 10.146 -0.3124 0.8482 0.7361 +63460TIP3 H1 1987 4.222 4.737 10.068 -0.8264 -0.6047 -0.0692 +63460TIP3 H2 1988 4.079 4.725 10.117 -0.5718 -1.6762 0.4384 +63461TIP3 OH2 1989 6.402 2.633 9.103 0.0759 0.2250 -0.7334 +63461TIP3 H1 1990 6.467 2.675 9.047 0.5433 -0.2507 -0.5544 +63461TIP3 H2 1991 6.449 2.611 9.183 -0.1108 -0.7916 -0.8887 +63462TIP3 OH2 1992 10.736 3.467 9.175 -0.1818 0.2711 0.3462 +63462TIP3 H1 1993 10.774 3.543 9.220 -0.1537 -0.0213 0.8263 +63462TIP3 H2 1994 10.649 3.458 9.215 -0.3896 0.3654 -0.0794 +63463TIP3 OH2 1995 6.390 5.227 9.231 0.2932 0.6264 -0.0350 +63463TIP3 H1 1996 6.359 5.235 9.321 -2.4557 -0.1181 -0.7920 +63463TIP3 H2 1997 6.315 5.189 9.184 2.1716 -0.4990 -2.3325 +63464TIP3 OH2 1998 10.119 4.916 8.505 -0.4100 0.3070 0.3324 +63464TIP3 H1 1999 10.094 4.985 8.444 -2.7572 -2.2437 -1.8658 +63464TIP3 H2 2000 10.208 4.893 8.481 -0.8644 0.1939 -1.4040 +63465TIP3 OH2 2001 5.665 9.721 10.479 -0.3271 -0.7190 0.5721 +63465TIP3 H1 2002 5.603 9.728 10.552 -0.6985 -0.9739 0.2898 +63465TIP3 H2 2003 5.738 9.778 10.503 -0.3281 -0.9994 1.2585 +63466TIP3 OH2 2004 8.952 10.251 11.130 -0.4873 -0.8088 -0.0634 +63466TIP3 H1 2005 8.946 10.178 11.069 -1.6350 -0.6245 -0.2004 +63466TIP3 H2 2006 9.021 10.226 11.192 1.2643 -0.6370 -1.8718 +63467TIP3 OH2 2007 5.141 8.810 14.414 0.0031 -0.2326 0.2305 +63467TIP3 H1 2008 5.106 8.787 14.500 1.7245 -1.3627 0.6781 +63467TIP3 H2 2009 5.080 8.876 14.381 -1.6433 -0.9803 1.5767 +63468TIP3 OH2 2010 1.556 1.888 9.186 -0.2010 -0.4772 -0.1081 +63468TIP3 H1 2011 1.489 1.899 9.253 0.3886 -0.6850 0.5204 +63468TIP3 H2 2012 1.566 1.794 9.176 0.9790 -0.4800 0.8185 +63469TIP3 OH2 2013 11.033 10.593 10.505 0.0376 -0.0511 -0.2444 +63469TIP3 H1 2014 11.049 10.556 10.418 -0.1212 0.1645 -0.3685 +63469TIP3 H2 2015 11.034 10.518 10.564 0.7949 -0.1225 -0.3371 +63470TIP3 OH2 2016 5.470 5.299 13.341 0.5736 0.1271 0.3861 +63470TIP3 H1 2017 5.376 5.314 13.352 0.1796 -2.4020 1.2489 +63470TIP3 H2 2018 5.479 5.204 13.336 3.1997 0.2003 1.5118 +63471TIP3 OH2 2019 2.788 5.451 13.596 -0.1094 -0.4384 -0.1414 +63471TIP3 H1 2020 2.709 5.397 13.598 -1.5257 1.4801 2.4342 +63471TIP3 H2 2021 2.771 5.520 13.661 2.8636 1.2534 -0.9787 +63472TIP3 OH2 2022 7.677 10.836 10.805 -0.1710 -0.3719 -0.0366 +63472TIP3 H1 2023 7.765 10.866 10.828 1.0155 -0.3094 -3.9248 +63472TIP3 H2 2024 7.630 10.917 10.783 0.0440 -0.5986 -1.4630 +63473TIP3 OH2 2025 7.974 9.576 9.152 0.2217 0.1659 0.2227 +63473TIP3 H1 2026 7.900 9.619 9.193 0.6802 1.1732 0.0287 +63473TIP3 H2 2027 7.975 9.487 9.189 -0.4896 0.4544 0.9430 +63474TIP3 OH2 2028 1.083 9.376 11.567 -0.3354 -0.1207 0.2084 +63474TIP3 H1 2029 1.041 9.460 11.585 0.1802 0.0480 0.6412 +63474TIP3 H2 2030 1.153 9.396 11.505 -0.1381 -0.2087 0.3994 +63475TIP3 OH2 2031 10.291 9.191 10.451 -0.2097 -0.1163 0.1824 +63475TIP3 H1 2032 10.213 9.179 10.397 0.7443 0.6553 -1.4360 +63475TIP3 H2 2033 10.259 9.239 10.527 -1.2328 0.7261 -0.7327 +63476TIP3 OH2 2034 4.739 8.900 16.312 -0.3934 -0.1632 0.3032 +63476TIP3 H1 2035 4.680 8.827 16.294 -1.9368 1.0668 0.1493 +63476TIP3 H2 2036 4.795 8.905 16.235 -1.0230 -0.5001 -0.1863 +63477TIP3 OH2 2037 1.102 11.164 12.444 -0.2583 0.6720 0.1650 +63477TIP3 H1 2038 1.049 11.159 12.365 -0.5111 0.2970 0.3563 +63477TIP3 H2 2039 1.154 11.244 12.433 0.9441 -0.2285 -1.1515 +63478TIP3 OH2 2040 0.590 2.948 8.114 0.0512 0.0717 -0.1205 +63478TIP3 H1 2041 0.615 2.898 8.036 0.0660 -2.1574 1.2438 +63478TIP3 H2 2042 0.608 3.039 8.090 2.1366 -0.7228 -1.9467 +63479TIP3 OH2 2043 11.230 9.901 9.121 -0.1336 0.1627 0.1290 +63479TIP3 H1 2044 11.136 9.904 9.100 -0.2486 2.1282 0.6542 +63479TIP3 H2 2045 11.274 9.911 9.036 -0.2735 -2.9050 -0.4174 +63480TIP3 OH2 2046 9.035 11.302 15.491 0.3033 0.0207 0.2827 +63480TIP3 H1 2047 8.956 11.351 15.470 0.0935 -0.1466 0.6715 +63480TIP3 H2 2048 9.045 11.240 15.419 -0.4136 -0.5564 0.6702 +63481TIP3 OH2 2049 9.357 0.122 12.877 0.2698 0.0627 -0.2748 +63481TIP3 H1 2050 9.408 0.130 12.797 -0.1377 1.7997 -0.3880 +63481TIP3 H2 2051 9.348 0.027 12.890 1.9379 -0.2685 -1.2328 +63482TIP3 OH2 2052 10.195 10.542 21.193 0.1496 -0.1709 0.2734 +63482TIP3 H1 2053 10.155 10.464 21.232 -0.6072 0.1385 0.1419 +63482TIP3 H2 2054 10.151 10.615 21.237 -0.4431 0.1840 -0.8857 +63483TIP3 OH2 2055 5.799 4.861 15.141 -0.0621 0.2991 -0.0985 +63483TIP3 H1 2056 5.842 4.876 15.226 2.2173 1.6944 -1.3899 +63483TIP3 H2 2057 5.711 4.830 15.164 0.2095 1.3187 2.7743 +63484TIP3 OH2 2058 2.385 11.347 8.795 0.3484 0.0585 -0.3404 +63484TIP3 H1 2059 2.440 11.355 8.717 -0.7351 0.0712 -1.1279 +63484TIP3 H2 2060 2.297 11.330 8.761 -0.3306 0.9840 0.8442 +63485TIP3 OH2 2061 11.324 1.832 9.872 0.1040 -0.1900 0.3614 +63485TIP3 H1 2062 11.258 1.793 9.929 0.1789 -0.1503 0.4747 +63485TIP3 H2 2063 11.394 1.858 9.931 -0.9969 2.4131 0.6597 +63486TIP3 OH2 2064 4.835 3.229 10.214 -0.0796 0.2059 -0.1245 +63486TIP3 H1 2065 4.890 3.287 10.267 -1.6670 0.1068 1.7188 +63486TIP3 H2 2066 4.771 3.287 10.173 -1.1576 -0.1111 1.0651 +63487TIP3 OH2 2067 0.090 10.567 13.641 -0.2705 0.4252 -0.4364 +63487TIP3 H1 2068 0.089 10.472 13.635 2.3596 0.3635 -0.7288 +63487TIP3 H2 2069 0.165 10.595 13.589 -0.3202 2.5890 0.5001 +63488TIP3 OH2 2070 5.839 5.601 11.274 -0.0976 -0.3301 0.9831 +63488TIP3 H1 2071 5.789 5.521 11.288 -0.2545 -0.3888 0.1060 +63488TIP3 H2 2072 5.780 5.671 11.302 -0.7052 -0.3979 -0.0756 +63489TIP3 OH2 2073 0.835 2.441 8.080 -0.0554 0.0330 -0.0319 +63489TIP3 H1 2074 0.913 2.496 8.077 0.0890 -0.1699 0.0055 +63489TIP3 H2 2075 0.868 2.352 8.078 -0.3188 -0.0593 -0.9108 +63490TIP3 OH2 2076 4.235 4.779 9.555 0.8496 0.2387 0.0760 +63490TIP3 H1 2077 4.226 4.763 9.648 -0.5999 1.3166 0.1541 +63490TIP3 H2 2078 4.328 4.765 9.537 0.9086 -1.3108 1.3891 +63491TIP3 OH2 2079 4.306 10.168 14.216 -0.7005 -0.0364 0.4440 +63491TIP3 H1 2080 4.230 10.224 14.232 0.0745 1.0517 0.4986 +63491TIP3 H2 2081 4.276 10.104 14.152 -1.4828 0.7605 -0.0124 +63492TIP3 OH2 2082 0.732 4.327 15.454 0.2837 0.0103 -0.1468 +63492TIP3 H1 2083 0.664 4.389 15.428 1.7348 2.3080 1.2141 +63492TIP3 H2 2084 0.686 4.262 15.507 -1.1638 0.3629 -0.9234 +63493TIP3 OH2 2085 3.819 10.345 8.526 0.1004 0.4273 0.2027 +63493TIP3 H1 2086 3.842 10.413 8.462 2.5284 -1.7572 -1.4674 +63493TIP3 H2 2087 3.839 10.263 8.482 -0.5409 -1.3325 2.9334 +63494TIP3 OH2 2088 1.807 11.620 11.223 -0.3602 -0.5408 -0.5415 +63494TIP3 H1 2089 1.814 11.526 11.210 -1.3919 -0.6402 -0.4647 +63494TIP3 H2 2090 1.884 11.643 11.275 0.5359 -1.1377 -1.5413 +63495TIP3 OH2 2091 8.354 11.235 9.102 0.3114 0.2097 -0.3649 +63495TIP3 H1 2092 8.403 11.313 9.126 0.2171 0.2179 -0.1983 +63495TIP3 H2 2093 8.262 11.259 9.115 0.3413 -0.6842 2.0200 +63496TIP3 OH2 2094 5.581 3.912 14.048 -0.4239 -0.0931 -0.1079 +63496TIP3 H1 2095 5.589 4.004 14.072 -1.6735 -0.0019 0.0228 +63496TIP3 H2 2096 5.505 3.881 14.097 1.1595 -1.7466 1.4499 +63497TIP3 OH2 2097 3.986 1.504 14.293 -0.0058 0.3533 0.0448 +63497TIP3 H1 2098 4.032 1.579 14.331 -1.0517 -0.2750 2.8249 +63497TIP3 H2 2099 3.915 1.543 14.242 1.0968 1.2329 -0.8903 +63498TIP3 OH2 2100 7.922 7.241 9.553 -0.1048 0.4317 -0.2394 +63498TIP3 H1 2101 7.948 7.149 9.543 -0.1602 0.4401 -0.4644 +63498TIP3 H2 2102 7.826 7.239 9.547 -0.0789 0.5703 -0.8116 +63499TIP3 OH2 2103 1.109 5.868 12.683 0.1923 -0.3651 0.3488 +63499TIP3 H1 2104 1.063 5.785 12.668 2.1384 -1.2452 -1.1775 +63499TIP3 H2 2105 1.045 5.922 12.728 -2.2126 -1.6561 -1.2543 +63500TIP3 OH2 2106 6.329 7.973 10.693 -0.1834 -0.3423 0.6246 +63500TIP3 H1 2107 6.409 7.950 10.647 0.6989 0.6056 1.6313 +63500TIP3 H2 2108 6.263 7.980 10.624 0.8270 -0.1166 -0.3498 +63501TIP3 OH2 2109 8.014 2.867 12.289 -0.5106 0.5833 -0.3831 +63501TIP3 H1 2110 8.032 2.787 12.240 -1.3997 1.1148 -1.6483 +63501TIP3 H2 2111 7.974 2.837 12.370 0.9823 -0.3252 0.0652 +63502TIP3 OH2 2112 6.253 3.473 9.675 0.0824 -0.2187 0.0161 +63502TIP3 H1 2113 6.210 3.388 9.690 2.0092 -0.6916 4.4386 +63502TIP3 H2 2114 6.343 3.451 9.653 -0.0322 0.7932 -1.6672 +63503TIP3 OH2 2115 7.305 10.238 14.531 0.1178 -0.2998 0.1861 +63503TIP3 H1 2116 7.347 10.155 14.510 -2.5575 -1.5845 -0.5361 +63503TIP3 H2 2117 7.343 10.264 14.616 3.3173 -0.5313 -1.0440 +63504TIP3 OH2 2118 9.180 5.220 11.038 0.0221 -0.1971 0.3584 +63504TIP3 H1 2119 9.137 5.143 11.000 -1.6805 0.9239 -0.0939 +63504TIP3 H2 2120 9.192 5.198 11.131 -1.2463 -0.6943 0.4186 +63505TIP3 OH2 2121 8.928 0.551 11.812 -0.2027 0.4803 0.4732 +63505TIP3 H1 2122 8.976 0.487 11.759 -0.8526 0.5507 -0.2166 +63505TIP3 H2 2123 8.912 0.506 11.895 -0.1570 -0.0420 0.2047 +63506TIP3 OH2 2124 0.178 1.681 13.168 -0.0441 -0.0023 -0.5220 +63506TIP3 H1 2125 0.211 1.634 13.244 0.7092 -0.0220 -0.8504 +63506TIP3 H2 2126 0.142 1.612 13.111 -0.1227 -0.0453 -0.4195 +63507TIP3 OH2 2127 4.440 0.187 14.234 0.0130 0.2045 0.1752 +63507TIP3 H1 2128 4.399 0.101 14.230 -1.1963 0.7269 0.8848 +63507TIP3 H2 2129 4.516 0.180 14.176 -0.1951 -1.2596 0.0455 +63508TIP3 OH2 2130 1.178 9.941 11.261 0.1370 0.2995 0.1810 +63508TIP3 H1 2131 1.256 9.944 11.316 -0.2798 0.4009 0.7745 +63508TIP3 H2 2132 1.168 9.849 11.238 -0.0966 0.1515 0.8718 +63509TIP3 OH2 2133 0.091 4.583 10.962 -0.0312 -0.6393 -0.0654 +63509TIP3 H1 2134 0.136 4.550 11.040 2.1399 0.2859 -0.8783 +63509TIP3 H2 2135 -0.002 4.578 10.985 0.4865 -1.6510 2.0570 +63510TIP3 OH2 2136 10.122 5.680 9.228 -0.0401 0.6294 -0.4799 +63510TIP3 H1 2137 10.069 5.724 9.295 -0.7787 -3.1805 1.7444 +63510TIP3 H2 2138 10.211 5.681 9.263 -0.2333 -0.3816 0.0902 +63511TIP3 OH2 2139 9.746 2.438 11.237 0.3387 0.1035 0.1403 +63511TIP3 H1 2140 9.694 2.358 11.247 1.8085 -0.9594 -0.3974 +63511TIP3 H2 2141 9.683 2.504 11.208 -1.4812 -0.0761 3.1857 +63512TIP3 OH2 2142 8.504 2.263 12.370 -0.1515 0.5293 0.0382 +63512TIP3 H1 2143 8.580 2.285 12.423 -0.1490 0.7411 -0.0526 +63512TIP3 H2 2144 8.429 2.293 12.421 -0.1715 0.3612 0.1066 +63513TIP3 OH2 2145 11.229 10.007 15.021 -0.3877 -0.3321 0.2201 +63513TIP3 H1 2146 11.302 10.024 15.080 0.5890 1.4686 -1.3989 +63513TIP3 H2 2147 11.245 9.917 14.990 0.4532 -0.3978 0.7923 +63514TIP3 OH2 2148 5.139 9.670 12.435 0.2736 0.0051 -0.1314 +63514TIP3 H1 2149 5.104 9.746 12.388 0.2875 -0.2217 -0.5135 +63514TIP3 H2 2150 5.078 9.600 12.416 0.7233 -0.2991 -0.4904 +63515TIP3 OH2 2151 2.838 9.269 12.172 -0.3086 0.5879 -0.1791 +63515TIP3 H1 2152 2.746 9.254 12.149 -0.3509 0.4072 0.0987 +63515TIP3 H2 2153 2.883 9.188 12.149 -0.0360 1.0292 -1.2257 +63516TIP3 OH2 2154 0.932 1.854 13.625 0.2144 0.3019 -0.6674 +63516TIP3 H1 2155 0.888 1.888 13.703 -1.0640 0.0951 -1.2696 +63516TIP3 H2 2156 0.875 1.783 13.595 2.0750 -1.4505 -0.2583 +63517TIP3 OH2 2157 7.476 0.759 12.721 0.1563 -0.2554 -0.0863 +63517TIP3 H1 2158 7.457 0.700 12.794 -0.6706 -1.5741 -1.3182 +63517TIP3 H2 2159 7.551 0.718 12.677 -0.7719 -0.7274 -1.2756 +63518TIP3 OH2 2160 8.887 0.234 14.606 -0.1237 -0.3530 0.6482 +63518TIP3 H1 2161 8.967 0.279 14.579 -0.4112 0.0773 0.4887 +63518TIP3 H2 2162 8.907 0.198 14.692 0.1822 -0.0884 0.6905 +63519TIP3 OH2 2163 6.526 8.310 15.128 -0.4637 -0.1620 0.0998 +63519TIP3 H1 2164 6.510 8.222 15.161 0.2261 -0.8035 -1.2156 +63519TIP3 H2 2165 6.444 8.334 15.084 -1.5021 0.8199 2.4166 +63520TIP3 OH2 2166 10.590 0.280 13.154 -0.5926 -0.5541 -0.1514 +63520TIP3 H1 2167 10.658 0.336 13.191 -0.1277 -0.9150 -0.4506 +63520TIP3 H2 2168 10.544 0.246 13.230 0.3640 -1.3006 0.1187 +63521TIP3 OH2 2169 11.278 7.301 9.148 0.6766 -0.3624 -0.0265 +63521TIP3 H1 2170 11.329 7.266 9.222 -0.4025 1.5253 1.6863 +63521TIP3 H2 2171 11.305 7.392 9.140 -0.5741 -0.0246 -0.7655 +63522TIP3 OH2 2172 11.028 3.522 11.033 -0.8137 -0.6254 -0.3361 +63522TIP3 H1 2173 10.956 3.524 11.096 -1.0241 -1.9859 -0.4904 +63522TIP3 H2 2174 11.066 3.434 11.044 1.7640 0.5017 0.7651 +63523TIP3 OH2 2175 9.492 3.874 7.476 -0.0622 -0.1995 -0.3741 +63523TIP3 H1 2176 9.561 3.812 7.455 0.4204 0.1740 0.0821 +63523TIP3 H2 2177 9.538 3.953 7.505 -0.6689 0.2307 -0.5542 +63524TIP3 OH2 2178 8.368 6.585 13.943 0.7694 0.0272 -0.2634 +63524TIP3 H1 2179 8.285 6.565 13.899 0.6655 -1.6466 0.6036 +63524TIP3 H2 2180 8.434 6.571 13.876 0.5683 -1.9203 -0.1266 +63525TIP3 OH2 2181 10.010 10.790 14.898 -0.1121 0.0117 -0.3438 +63525TIP3 H1 2182 10.015 10.870 14.845 2.3853 1.0324 1.2526 +63525TIP3 H2 2183 10.099 10.755 14.897 -0.6522 -1.5072 0.8324 +63526TIP3 OH2 2184 10.797 8.228 15.684 0.1417 0.7438 0.1425 +63526TIP3 H1 2185 10.777 8.136 15.698 -0.9263 0.8438 -0.5377 +63526TIP3 H2 2186 10.730 8.275 15.734 -0.3702 1.1214 -0.8563 +63527TIP3 OH2 2187 5.153 6.700 9.887 -0.3198 0.1076 0.0048 +63527TIP3 H1 2188 5.120 6.638 9.952 0.4566 -0.8374 -0.4789 +63527TIP3 H2 2189 5.152 6.652 9.804 -1.2504 1.2770 -0.7076 +63528TIP3 OH2 2190 1.507 4.361 9.943 -0.3706 -0.0310 -0.2771 +63528TIP3 H1 2191 1.417 4.351 9.973 -0.4320 2.2699 0.5035 +63528TIP3 H2 2192 1.560 4.315 10.008 -0.9468 -0.9772 -0.4709 +63529TIP3 OH2 2193 1.548 11.669 14.626 -0.0432 -0.1849 0.3951 +63529TIP3 H1 2194 1.643 11.657 14.631 0.3254 2.3978 0.6566 +63529TIP3 H2 2195 1.533 11.702 14.537 -0.8157 -1.1686 0.1385 +63530TIP3 OH2 2196 1.177 8.821 9.828 -0.0364 0.5365 -0.0475 +63530TIP3 H1 2197 1.122 8.770 9.887 -0.1131 1.3766 0.6121 +63530TIP3 H2 2198 1.262 8.826 9.872 0.3159 0.0298 -0.6394 +63531TIP3 OH2 2199 4.178 8.932 13.677 -0.1293 -0.0171 -0.5906 +63531TIP3 H1 2200 4.244 8.920 13.609 -0.1902 1.6847 -0.9804 +63531TIP3 H2 2201 4.164 8.844 13.712 1.2467 -0.6380 -1.5134 +63532TIP3 OH2 2202 7.413 7.659 14.191 -0.8049 0.2873 0.3577 +63532TIP3 H1 2203 7.357 7.602 14.138 -0.3557 1.2237 -1.1907 +63532TIP3 H2 2204 7.373 7.746 14.182 1.0189 1.0490 -1.0689 +63533TIP3 OH2 2205 0.850 4.115 14.444 -0.7847 -0.2070 0.1334 +63533TIP3 H1 2206 0.935 4.158 14.450 -1.3822 0.9806 0.5076 +63533TIP3 H2 2207 0.825 4.122 14.352 -0.7134 -0.0761 0.1241 +63534TIP3 OH2 2208 11.212 8.248 9.230 -0.1884 -0.3005 -0.0185 +63534TIP3 H1 2209 11.306 8.240 9.214 -0.1906 0.2811 -0.3451 +63534TIP3 H2 2210 11.205 8.258 9.325 0.3225 2.4021 -0.1771 +63535TIP3 OH2 2211 1.172 11.299 12.011 -0.2915 0.1523 0.2719 +63535TIP3 H1 2212 1.176 11.228 11.947 -0.0056 -0.4726 0.9633 +63535TIP3 H2 2213 1.129 11.371 11.965 -0.8067 -0.5505 -0.3626 +63536TIP3 OH2 2214 7.478 7.472 15.521 -0.6203 0.2884 -0.4576 +63536TIP3 H1 2215 7.569 7.446 15.530 0.0667 2.4891 -0.4142 +63536TIP3 H2 2216 7.444 7.473 15.611 -0.6389 -0.3180 -0.4538 +63537TIP3 OH2 2217 6.104 4.560 12.702 -0.4627 0.1508 0.4083 +63537TIP3 H1 2218 6.132 4.473 12.729 -0.9169 0.7463 3.0285 +63537TIP3 H2 2219 6.182 4.615 12.711 0.0484 -0.0355 -2.0084 +63538TIP3 OH2 2220 7.537 7.877 13.571 0.1224 -0.2813 -0.2088 +63538TIP3 H1 2221 7.506 7.863 13.660 -0.9649 0.1449 -0.4996 +63538TIP3 H2 2222 7.494 7.809 13.520 0.4291 -0.2799 -0.4699 +63539TIP3 OH2 2223 10.408 2.939 13.403 -0.2075 -0.0993 -0.6012 +63539TIP3 H1 2224 10.452 2.917 13.485 1.2493 -0.1124 -1.3527 +63539TIP3 H2 2225 10.461 2.897 13.335 -1.3686 -0.0705 -1.5614 +63540TIP3 OH2 2226 5.874 3.412 13.508 0.2676 -0.3982 -0.4846 +63540TIP3 H1 2227 5.802 3.359 13.545 -0.2189 0.0469 -0.7858 +63540TIP3 H2 2228 5.843 3.502 13.516 1.0750 -0.1550 -0.0220 +63541TIP3 OH2 2229 4.066 10.309 12.753 0.1939 0.1795 0.2156 +63541TIP3 H1 2230 4.047 10.383 12.695 0.0251 -1.0819 -1.4131 +63541TIP3 H2 2231 3.983 10.294 12.799 -0.3083 -0.0425 -0.7157 +63542TIP3 OH2 2232 2.654 7.721 11.737 0.1727 -0.2917 -0.9859 +63542TIP3 H1 2233 2.653 7.807 11.696 1.0198 0.2772 0.1482 +63542TIP3 H2 2234 2.747 7.703 11.752 -0.0748 1.2032 4.0072 +63543TIP3 OH2 2235 4.621 8.672 9.467 0.0896 0.0648 -0.2320 +63543TIP3 H1 2236 4.527 8.670 9.482 -0.2521 0.7915 -2.0858 +63543TIP3 H2 2237 4.632 8.713 9.381 2.0229 -1.1160 -0.6246 +63544TIP3 OH2 2238 1.767 9.745 9.774 0.2601 0.7331 -0.0824 +63544TIP3 H1 2239 1.672 9.738 9.773 0.2191 1.0526 0.8176 +63544TIP3 H2 2240 1.798 9.655 9.761 -0.1798 0.4904 0.4933 +63545TIP3 OH2 2241 11.471 9.352 8.713 0.0144 -0.7337 0.0523 +63545TIP3 H1 2242 11.422 9.381 8.636 1.3604 -1.0340 -0.9464 +63545TIP3 H2 2243 11.416 9.284 8.752 -1.1771 0.1678 -0.0157 +63546TIP3 OH2 2244 7.940 0.132 14.349 0.3725 0.0862 0.5665 +63546TIP3 H1 2245 7.869 0.099 14.293 0.2183 1.5240 -0.1431 +63546TIP3 H2 2246 8.020 0.103 14.306 0.2314 -0.0169 0.3693 +63547TIP3 OH2 2247 0.130 1.296 8.590 0.3231 0.2829 -0.3830 +63547TIP3 H1 2248 0.181 1.261 8.663 0.2842 0.4583 -0.2716 +63547TIP3 H2 2249 0.043 1.258 8.600 0.8007 -1.1781 -1.3935 +63548TIP3 OH2 2250 9.094 7.598 11.438 -0.1879 0.6729 -0.2360 +63548TIP3 H1 2251 9.013 7.640 11.409 0.3460 2.7309 1.0318 +63548TIP3 H2 2252 9.144 7.669 11.479 2.0629 -0.6387 -0.5662 +63549TIP3 OH2 2253 8.496 3.253 14.650 0.0846 0.1282 0.2542 +63549TIP3 H1 2254 8.503 3.207 14.566 0.1573 -0.8118 0.7674 +63549TIP3 H2 2255 8.577 3.233 14.696 -0.3813 -0.1862 0.9566 +63550TIP3 OH2 2256 9.728 3.971 12.912 -0.2829 0.1173 -0.0149 +63550TIP3 H1 2257 9.702 4.061 12.931 2.8049 1.7993 -2.7547 +63550TIP3 H2 2258 9.731 3.965 12.817 2.4231 -1.8977 0.0598 +63551TIP3 OH2 2259 0.501 10.102 9.679 -0.5432 0.5068 -0.2243 +63551TIP3 H1 2260 0.417 10.064 9.652 -1.1127 1.4916 0.1052 +63551TIP3 H2 2261 0.490 10.196 9.665 0.5726 0.6301 -0.3340 +63552TIP3 OH2 2262 6.986 5.007 10.910 0.6204 -0.1853 0.3760 +63552TIP3 H1 2263 7.012 5.016 10.818 0.9113 3.3704 0.6783 +63552TIP3 H2 2264 7.053 4.950 10.948 0.3889 -1.8825 -1.5911 +63553TIP3 OH2 2265 7.562 0.356 11.123 0.1589 0.3710 0.1843 +63553TIP3 H1 2266 7.590 0.265 11.108 -0.4657 0.1242 0.4834 +63553TIP3 H2 2267 7.562 0.395 11.036 -1.6167 -0.5185 -0.2544 +63554TIP3 OH2 2268 8.879 6.264 13.803 -0.0339 0.3265 0.4710 +63554TIP3 H1 2269 8.847 6.185 13.760 0.7374 0.2117 0.0876 +63554TIP3 H2 2270 8.905 6.235 13.890 -0.8935 0.4108 0.7678 +63555TIP3 OH2 2271 10.005 11.470 9.313 0.0215 -0.1690 0.6386 +63555TIP3 H1 2272 10.097 11.442 9.323 0.4086 -0.9706 -3.3506 +63555TIP3 H2 2273 10.009 11.565 9.313 0.7381 -0.1881 1.1815 +63556TIP3 OH2 2274 2.385 7.481 10.696 0.1883 -0.2183 0.1193 +63556TIP3 H1 2275 2.451 7.543 10.727 0.0566 0.5208 -1.0465 +63556TIP3 H2 2276 2.329 7.466 10.773 0.8818 0.2204 0.7226 +63557TIP3 OH2 2277 5.847 3.650 8.502 0.0826 -0.4264 0.2963 +63557TIP3 H1 2278 5.752 3.651 8.510 0.0193 -0.5835 -0.4513 +63557TIP3 H2 2279 5.873 3.562 8.528 -0.0363 -0.6097 -0.2079 +63558TIP3 OH2 2280 1.174 6.291 9.102 0.2093 -0.8029 0.1022 +63558TIP3 H1 2281 1.110 6.359 9.087 -0.5169 -1.0427 1.8481 +63558TIP3 H2 2282 1.164 6.268 9.195 -0.0214 -3.7086 -0.5401 +63559TIP3 OH2 2283 10.397 2.706 8.718 0.1642 -0.2915 -1.0287 +63559TIP3 H1 2284 10.351 2.649 8.779 -0.6779 -0.0393 -1.4120 +63559TIP3 H2 2285 10.470 2.742 8.769 0.6773 -1.6523 -0.7656 +63560TIP3 OH2 2286 0.413 5.142 10.225 -0.0837 -0.2396 -0.2364 +63560TIP3 H1 2287 0.358 5.072 10.259 -1.2680 0.7322 -0.0633 +63560TIP3 H2 2288 0.426 5.120 10.133 0.3798 -1.1779 0.0429 +63561TIP3 OH2 2289 4.634 5.693 10.372 -0.4279 -0.3083 0.2420 +63561TIP3 H1 2290 4.699 5.623 10.371 -0.8929 -0.7404 -0.4309 +63561TIP3 H2 2291 4.614 5.706 10.465 -0.0235 -0.7720 0.3984 +63562TIP3 OH2 2292 4.236 10.234 11.297 0.0938 -0.2652 -0.1283 +63562TIP3 H1 2293 4.293 10.297 11.341 0.7779 -0.5645 -0.5697 +63562TIP3 H2 2294 4.173 10.287 11.249 -1.1807 0.0864 1.8097 +63563TIP3 OH2 2295 7.624 5.958 10.326 -0.6234 -0.1207 0.3810 +63563TIP3 H1 2296 7.603 5.865 10.330 -1.6363 0.1138 1.0831 +63563TIP3 H2 2297 7.554 5.995 10.272 -0.8166 0.3685 0.9502 +63564TIP3 OH2 2298 9.703 2.832 13.959 0.4503 0.0739 -0.7224 +63564TIP3 H1 2299 9.740 2.826 14.048 1.3371 -0.8830 -1.1291 +63564TIP3 H2 2300 9.624 2.779 13.963 0.4334 0.1141 -0.4740 +63565TIP3 OH2 2301 10.012 2.220 15.215 0.3636 -0.0073 0.1390 +63565TIP3 H1 2302 10.058 2.150 15.262 0.3697 -0.5377 -0.6428 +63565TIP3 H2 2303 10.078 2.289 15.204 0.5758 -0.1935 0.2400 +63566TIP3 OH2 2304 10.358 6.067 9.441 0.6616 0.6495 0.2341 +63566TIP3 H1 2305 10.333 5.989 9.490 0.3166 -0.0241 -0.9596 +63566TIP3 H2 2306 10.454 6.068 9.443 0.6412 0.9151 1.3291 +63567TIP3 OH2 2307 2.047 2.627 12.702 0.2019 -0.0146 0.4043 +63567TIP3 H1 2308 2.097 2.598 12.626 0.6125 1.6946 -0.0204 +63567TIP3 H2 2309 2.113 2.641 12.770 0.0240 0.0115 0.5728 +63568TIP3 OH2 2310 0.488 0.572 10.717 0.3319 0.3823 0.1283 +63568TIP3 H1 2311 0.476 0.477 10.724 2.6428 0.0840 1.1338 +63568TIP3 H2 2312 0.521 0.585 10.628 -1.1201 0.4316 -0.4281 +63569TIP3 OH2 2313 8.641 2.469 12.146 0.0796 -0.0554 0.3342 +63569TIP3 H1 2314 8.664 2.555 12.109 0.5330 -1.6974 -3.7418 +63569TIP3 H2 2315 8.552 2.480 12.179 -0.0908 1.8434 -0.6220 +63570TIP3 OH2 2316 9.974 4.509 10.036 -0.8099 0.3232 -0.8811 +63570TIP3 H1 2317 10.009 4.554 10.113 0.7978 1.3460 -2.1291 +63570TIP3 H2 2318 9.889 4.550 10.021 -0.5997 0.9715 -0.3454 +63571TIP3 OH2 2319 0.856 3.642 12.070 -0.0786 -0.1398 -0.3977 +63571TIP3 H1 2320 0.815 3.574 12.125 -1.2849 -0.0084 -1.1064 +63571TIP3 H2 2321 0.783 3.683 12.024 0.5201 2.1808 0.5738 +63572TIP3 OH2 2322 0.484 9.374 13.672 0.5116 0.1447 -0.4349 +63572TIP3 H1 2323 0.511 9.320 13.747 0.8470 -0.6231 -1.1056 +63572TIP3 H2 2324 0.563 9.381 13.618 1.0862 2.9191 0.5500 +63573TIP3 OH2 2325 6.588 0.755 15.909 0.6969 0.0801 0.4052 +63573TIP3 H1 2326 6.601 0.679 15.965 -2.4960 -2.3922 -1.8464 +63573TIP3 H2 2327 6.641 0.737 15.832 0.8284 0.7730 0.3259 +63574TIP3 OH2 2328 0.661 9.156 14.156 -0.1767 0.2416 0.0989 +63574TIP3 H1 2329 0.724 9.213 14.198 0.7388 -0.9983 0.4728 +63574TIP3 H2 2330 0.578 9.173 14.202 -0.0953 1.7565 -0.2901 +63575TIP3 OH2 2331 4.398 11.386 9.018 0.4606 0.8716 -0.0828 +63575TIP3 H1 2332 4.357 11.442 8.952 -1.3591 0.6572 0.8143 +63575TIP3 H2 2333 4.476 11.351 8.974 0.8137 2.8713 -1.1740 +63576TIP3 OH2 2334 4.346 6.823 8.955 -0.0839 0.1254 0.7447 +63576TIP3 H1 2335 4.273 6.823 8.893 -1.2363 -2.4320 1.9604 +63576TIP3 H2 2336 4.423 6.805 8.901 -0.9583 -1.3499 -0.0651 +63577TIP3 OH2 2337 10.758 7.082 9.246 0.2352 0.3122 0.1081 +63577TIP3 H1 2338 10.718 6.997 9.225 1.0452 -0.4499 1.4782 +63577TIP3 H2 2339 10.693 7.127 9.300 -0.1702 0.5596 -0.5689 +63578TIP3 OH2 2340 1.576 6.519 12.285 -0.5441 -0.4564 -0.1326 +63578TIP3 H1 2341 1.491 6.524 12.241 -1.3813 -1.2975 1.2988 +63578TIP3 H2 2342 1.591 6.425 12.297 0.8954 -0.3557 -0.8856 +63579TIP3 OH2 2343 2.754 11.086 11.762 -0.4023 0.5373 -0.0879 +63579TIP3 H1 2344 2.764 11.005 11.811 0.2773 0.2183 -0.7278 +63579TIP3 H2 2345 2.676 11.127 11.798 -0.7624 -0.4058 0.2303 +63580TIP3 OH2 2346 6.158 1.862 10.286 -0.2617 0.0114 0.5093 +63580TIP3 H1 2347 6.128 1.947 10.252 0.2451 -0.5893 -1.6177 +63580TIP3 H2 2348 6.239 1.883 10.334 -1.6224 1.0503 2.4629 +63581TIP3 OH2 2349 6.359 4.055 11.295 0.3405 0.6869 0.2580 +63581TIP3 H1 2350 6.352 4.020 11.206 -2.7449 0.8147 0.3572 +63581TIP3 H2 2351 6.313 4.139 11.292 -2.6696 -0.6899 2.5602 +63582TIP3 OH2 2352 6.373 3.811 11.135 -0.0614 -0.5751 0.0818 +63582TIP3 H1 2353 6.438 3.746 11.161 1.5421 0.6587 -0.6700 +63582TIP3 H2 2354 6.315 3.819 11.211 0.7787 -1.5737 0.8525 +63583TIP3 OH2 2355 5.878 7.702 14.915 0.1189 0.0033 -0.6706 +63583TIP3 H1 2356 5.964 7.669 14.941 0.4529 2.1861 1.2870 +63583TIP3 H2 2357 5.823 7.690 14.992 -0.5715 1.1775 -0.9525 +63584TIP3 OH2 2358 8.207 3.311 11.327 0.9856 -0.7409 0.2872 +63584TIP3 H1 2359 8.190 3.405 11.322 -0.4423 -0.9002 1.3367 +63584TIP3 H2 2360 8.287 3.304 11.379 0.6728 -0.1177 0.8672 +63585TIP3 OH2 2361 0.779 11.166 14.682 0.1123 -0.3738 0.1252 +63585TIP3 H1 2362 0.697 11.151 14.635 1.9317 -0.1884 -3.4382 +63585TIP3 H2 2363 0.794 11.085 14.730 -1.4305 -0.9747 -0.3372 +63586TIP3 OH2 2364 4.294 1.056 16.114 0.3519 0.2950 0.0255 +63586TIP3 H1 2365 4.245 1.002 16.175 1.1542 -1.6350 -0.9592 +63586TIP3 H2 2366 4.233 1.073 16.042 0.5028 -0.4698 -0.2929 +63587TIP3 OH2 2367 11.190 9.739 9.740 -0.3401 0.0773 -0.0160 +63587TIP3 H1 2368 11.238 9.659 9.721 0.9029 0.7432 0.2354 +63587TIP3 H2 2369 11.132 9.751 9.665 -0.7575 -1.2034 0.0845 +63588TIP3 OH2 2370 8.142 6.399 14.982 -0.2914 0.0299 -0.1483 +63588TIP3 H1 2371 8.167 6.469 15.042 -0.1477 -1.2166 1.3198 +63588TIP3 H2 2372 8.136 6.321 15.038 -2.5076 -0.7336 -1.3315 +63589TIP3 OH2 2373 6.555 10.496 16.760 -0.0403 0.2369 0.5899 +63589TIP3 H1 2374 6.481 10.530 16.809 -0.2096 -0.9865 1.2255 +63589TIP3 H2 2375 6.520 10.477 16.673 -0.8247 -1.4306 1.2187 +63590TIP3 OH2 2376 5.402 9.602 12.138 -0.1526 -0.5244 0.4248 +63590TIP3 H1 2377 5.342 9.677 12.130 1.3411 0.5787 -1.2703 +63590TIP3 H2 2378 5.368 9.538 12.075 -0.0027 -0.2222 0.0329 +63591TIP3 OH2 2379 5.015 2.786 11.362 0.0553 0.8209 -0.1261 +63591TIP3 H1 2380 4.939 2.774 11.419 0.4037 2.1964 0.6823 +63591TIP3 H2 2381 4.978 2.822 11.281 -0.3678 -0.5196 -0.5554 +63592TIP3 OH2 2382 5.987 10.251 11.416 0.5998 0.5344 -0.5968 +63592TIP3 H1 2383 5.973 10.195 11.340 -1.8532 0.8827 -0.5005 +63592TIP3 H2 2384 6.014 10.335 11.379 1.1594 0.2020 -0.9553 +63593TIP3 OH2 2385 5.290 9.458 11.506 0.2217 -0.1293 -0.1331 +63593TIP3 H1 2386 5.233 9.531 11.484 -0.3039 -0.4367 0.1843 +63593TIP3 H2 2387 5.328 9.430 11.423 -1.7467 -1.3056 -0.6968 +63594TIP3 OH2 2388 0.989 11.464 13.451 0.7043 0.2551 0.0527 +63594TIP3 H1 2389 0.911 11.508 13.415 0.3175 0.5995 1.2658 +63594TIP3 H2 2390 1.020 11.409 13.379 -1.0227 -0.3692 -0.2726 +63595TIP3 OH2 2391 9.136 5.965 7.761 -0.0393 -0.2548 0.3028 +63595TIP3 H1 2392 9.085 5.885 7.750 -1.6282 0.4330 2.1339 +63595TIP3 H2 2393 9.090 6.014 7.830 1.3701 1.8366 -0.1437 +63596TIP3 OH2 2394 4.547 1.218 13.316 0.4810 0.0724 0.4816 +63596TIP3 H1 2395 4.588 1.161 13.381 -0.3304 1.0379 1.9153 +63596TIP3 H2 2396 4.620 1.251 13.263 1.2447 -0.2681 1.2922 +63597TIP3 OH2 2397 11.286 3.530 9.814 0.2346 0.0709 0.5113 +63597TIP3 H1 2398 11.324 3.580 9.742 0.0279 0.4816 0.6849 +63597TIP3 H2 2399 11.354 3.528 9.881 0.6917 -0.9111 0.0401 +63598TIP3 OH2 2400 1.718 0.869 11.137 -0.4166 0.0897 -0.1058 +63598TIP3 H1 2401 1.702 0.962 11.119 0.8836 0.1364 -1.1385 +63598TIP3 H2 2402 1.773 0.869 11.215 1.2428 0.3317 -1.2092 +63599TIP3 OH2 2403 4.026 8.064 15.490 0.5077 -0.3823 0.0105 +63599TIP3 H1 2404 4.028 8.151 15.530 -0.1404 -0.4160 0.1305 +63599TIP3 H2 2405 4.089 8.069 15.418 1.8898 -0.4138 1.1963 +63600TIP3 OH2 2406 11.229 10.237 15.321 -0.1596 0.0741 0.6378 +63600TIP3 H1 2407 11.216 10.319 15.369 -0.2452 -1.0670 2.7178 +63600TIP3 H2 2408 11.308 10.252 15.269 -0.3940 1.5856 0.6632 +63601TIP3 OH2 2409 3.505 1.859 15.659 0.6683 0.7172 -0.2838 +63601TIP3 H1 2410 3.575 1.920 15.683 0.4570 -0.1452 3.0568 +63601TIP3 H2 2411 3.546 1.772 15.662 -0.1604 0.3250 0.2095 +63602TIP3 OH2 2412 1.685 10.907 9.242 -0.4031 0.1797 -0.0975 +63602TIP3 H1 2413 1.722 10.837 9.296 -0.5647 0.7281 0.7338 +63602TIP3 H2 2414 1.592 10.906 9.262 -0.4560 0.4287 -0.3282 +63603TIP3 OH2 2415 1.880 2.488 7.425 -0.0108 0.4062 0.1232 +63603TIP3 H1 2416 1.903 2.429 7.497 -0.0861 -0.8291 -0.8268 +63603TIP3 H2 2417 1.891 2.435 7.346 1.4965 2.1375 -0.9242 +63604TIP3 OH2 2418 9.404 2.118 12.078 0.5147 -0.6146 -0.2061 +63604TIP3 H1 2419 9.323 2.071 12.098 -0.9619 1.0312 -2.0071 +63604TIP3 H2 2420 9.472 2.050 12.080 -1.0806 -2.2712 0.0875 +63605TIP3 OH2 2421 3.667 4.027 13.429 -0.5349 0.1999 0.4640 +63605TIP3 H1 2422 3.714 4.101 13.467 -1.4514 1.4990 -0.8727 +63605TIP3 H2 2423 3.701 4.019 13.340 -0.6588 -0.8106 0.4908 +63606TIP3 OH2 2424 10.891 11.165 11.209 0.9137 -0.2122 -0.4019 +63606TIP3 H1 2425 10.976 11.175 11.167 1.6786 -2.5857 0.4519 +63606TIP3 H2 2426 10.906 11.185 11.301 0.0135 1.4817 -0.5706 +63607TIP3 OH2 2427 2.766 11.667 10.663 0.2624 -0.0080 0.7817 +63607TIP3 H1 2428 2.832 11.645 10.597 -0.9545 0.8731 -0.8134 +63607TIP3 H2 2429 2.683 11.650 10.619 -0.5916 0.8328 2.0272 +63608TIP3 OH2 2430 7.354 10.123 12.442 -0.4041 0.2332 0.1188 +63608TIP3 H1 2431 7.429 10.097 12.388 0.0621 -0.9294 1.2836 +63608TIP3 H2 2432 7.285 10.145 12.379 0.3941 -0.2538 -0.9454 +63609TIP3 OH2 2433 8.457 5.547 8.917 0.0175 -0.1784 -0.8673 +63609TIP3 H1 2434 8.520 5.617 8.901 0.7568 -0.9233 -1.2757 +63609TIP3 H2 2435 8.510 5.473 8.946 -0.9067 -0.0805 1.2443 +63610TIP3 OH2 2436 4.186 8.907 11.897 -1.0024 -0.0784 -0.0493 +63610TIP3 H1 2437 4.189 8.812 11.891 -0.1254 -0.1327 0.8647 +63610TIP3 H2 2438 4.163 8.925 11.988 -0.6204 0.5696 -0.0704 +63611TIP3 OH2 2439 7.069 4.617 14.359 0.3831 0.1153 -0.0919 +63611TIP3 H1 2440 7.157 4.649 14.379 0.7962 0.6749 -2.5268 +63611TIP3 H2 2441 7.011 4.679 14.404 1.2100 0.4914 0.4906 +63612TIP3 OH2 2442 5.436 9.080 12.888 -0.0923 0.0956 0.4863 +63612TIP3 H1 2443 5.437 8.986 12.909 1.4647 0.0128 0.2088 +63612TIP3 H2 2444 5.350 9.095 12.851 -0.6519 -1.0676 1.2335 +63613TIP3 OH2 2445 1.653 6.585 14.790 0.1630 0.1687 0.6580 +63613TIP3 H1 2446 1.701 6.631 14.858 -1.0602 1.4399 0.7056 +63613TIP3 H2 2447 1.663 6.492 14.812 1.1416 0.4771 1.6074 +63614TIP3 OH2 2448 10.457 9.722 10.403 -0.0646 0.0103 0.2276 +63614TIP3 H1 2449 10.479 9.811 10.373 -0.5811 0.3705 0.8876 +63614TIP3 H2 2450 10.368 9.708 10.372 -0.9126 0.7002 2.2056 +63615TIP3 OH2 2451 9.413 10.030 14.219 0.4510 -0.1684 -0.7475 +63615TIP3 H1 2452 9.348 9.961 14.208 0.5591 0.1079 -4.3619 +63615TIP3 H2 2453 9.461 10.032 14.136 3.8045 0.9786 1.0097 +63616TIP3 OH2 2454 0.121 5.715 7.645 -0.1495 0.2700 -0.3730 +63616TIP3 H1 2455 0.111 5.798 7.600 -1.1908 -0.1845 -1.0272 +63616TIP3 H2 2456 0.177 5.663 7.588 0.0800 0.3419 -0.2144 +63617TIP3 OH2 2457 3.378 2.299 9.763 -0.2022 -0.4487 -0.3223 +63617TIP3 H1 2458 3.450 2.248 9.801 0.3160 0.1662 -0.4623 +63617TIP3 H2 2459 3.415 2.337 9.684 0.4390 2.6382 1.2944 +63618TIP3 OH2 2460 11.448 1.603 8.794 0.2728 -0.5418 -0.1481 +63618TIP3 H1 2461 11.440 1.592 8.700 1.5462 -2.8510 -0.0657 +63618TIP3 H2 2462 11.364 1.642 8.821 -0.0010 0.4351 -2.2207 +63619TIP3 OH2 2463 5.544 6.752 9.725 0.2078 0.3826 -0.1086 +63619TIP3 H1 2464 5.540 6.667 9.681 -0.4513 0.7048 -0.6843 +63619TIP3 H2 2465 5.454 6.784 9.723 -0.0502 0.0428 2.2141 +63620TIP3 OH2 2466 6.969 1.686 15.735 0.1604 0.8379 0.4374 +63620TIP3 H1 2467 6.995 1.596 15.713 0.8641 0.4425 2.6257 +63620TIP3 H2 2468 6.875 1.689 15.718 0.5212 0.4919 -2.0222 +63621TIP3 OH2 2469 0.128 4.792 9.957 0.2136 0.0764 -0.5090 +63621TIP3 H1 2470 0.038 4.799 9.989 0.3897 -2.0241 0.5983 +63621TIP3 H2 2471 0.173 4.739 10.022 1.9223 -0.0455 -1.7172 +63622TIP3 OH2 2472 1.223 7.433 11.585 -0.2934 -0.1319 -0.4529 +63622TIP3 H1 2473 1.275 7.453 11.663 -0.6825 1.1910 -0.5085 +63622TIP3 H2 2474 1.229 7.338 11.576 0.2849 -0.2374 0.8185 +63623TIP3 OH2 2475 8.314 2.996 7.729 0.0171 0.4128 0.0943 +63623TIP3 H1 2476 8.263 3.058 7.782 1.1986 0.9846 0.6221 +63623TIP3 H2 2477 8.283 2.910 7.756 -0.0211 0.7275 1.1014 +63624TIP3 OH2 2478 0.085 9.119 11.452 0.3460 0.3431 0.2025 +63624TIP3 H1 2479 0.093 9.030 11.488 0.7478 -0.4001 -1.5831 +63624TIP3 H2 2480 0.173 9.156 11.463 0.2825 0.3766 0.6036 +63625TIP3 OH2 2481 3.075 9.206 11.007 -0.6302 -0.1426 0.4012 +63625TIP3 H1 2482 3.169 9.220 11.018 -0.7868 0.4975 1.0568 +63625TIP3 H2 2483 3.059 9.220 10.914 -0.0620 -0.3271 0.2730 +63626TIP3 OH2 2484 10.992 4.772 15.162 0.0154 0.5062 -0.2419 +63626TIP3 H1 2485 10.913 4.739 15.203 -0.0947 1.2252 0.1542 +63626TIP3 H2 2486 11.064 4.725 15.204 -0.0121 2.0710 1.6935 +63627TIP3 OH2 2487 9.727 2.226 11.815 0.3219 0.3279 0.1495 +63627TIP3 H1 2488 9.786 2.297 11.836 -0.9033 1.4859 -0.1778 +63627TIP3 H2 2489 9.776 2.146 11.835 2.4497 1.1876 -1.3494 +63628TIP3 OH2 2490 6.146 2.594 11.997 0.2673 -0.4704 0.0236 +63628TIP3 H1 2491 6.159 2.610 11.903 1.0096 0.0546 0.2058 +63628TIP3 H2 2492 6.108 2.675 12.030 1.0103 -0.2587 0.3688 +63629TIP3 OH2 2493 7.212 0.051 9.396 -0.1081 0.3198 0.7076 +63629TIP3 H1 2494 7.241 -0.027 9.444 0.6465 -0.9239 -1.6005 +63629TIP3 H2 2495 7.290 0.081 9.350 -1.2216 0.0904 -1.4770 +63630TIP3 OH2 2496 0.563 10.248 12.201 0.8402 0.3315 0.0793 +63630TIP3 H1 2497 0.536 10.317 12.263 0.1758 0.6067 -0.4981 +63630TIP3 H2 2498 0.624 10.292 12.142 -0.4183 0.7462 -0.9629 +63631TIP3 OH2 2499 5.423 8.342 7.736 0.2357 -0.1073 0.4982 +63631TIP3 H1 2500 5.361 8.410 7.709 -0.1819 0.3489 2.5015 +63631TIP3 H2 2501 5.414 8.336 7.831 2.8683 -0.4114 0.8113 +63632TIP3 OH2 2502 4.551 4.944 9.278 0.2237 -0.2732 0.4299 +63632TIP3 H1 2503 4.508 5.027 9.298 -0.4865 -0.2928 -0.9036 +63632TIP3 H2 2504 4.608 4.964 9.204 1.1890 -0.6502 1.0603 +63633TIP3 OH2 2505 7.947 11.663 13.926 0.0322 -0.5672 -0.7934 +63633TIP3 H1 2506 7.972 11.626 14.011 -1.8286 -0.7224 -0.2647 +63633TIP3 H2 2507 7.958 11.758 13.937 1.0765 -0.6792 -0.8371 +63634TIP3 OH2 2508 6.359 9.990 11.722 0.3985 -0.4043 0.1083 +63634TIP3 H1 2509 6.418 9.994 11.647 -0.7505 1.0872 -0.7567 +63634TIP3 H2 2510 6.272 9.975 11.685 -0.4733 2.0793 0.9189 +63635TIP3 OH2 2511 11.020 2.899 9.288 0.6698 0.1155 -0.0328 +63635TIP3 H1 2512 10.929 2.870 9.281 -0.3614 2.5986 1.6425 +63635TIP3 H2 2513 11.053 2.857 9.368 -0.5952 2.6738 1.9897 +63636TIP3 OH2 2514 8.561 0.902 11.159 -0.5552 -0.2293 0.1539 +63636TIP3 H1 2515 8.533 0.876 11.071 0.7048 2.0778 -1.0178 +63636TIP3 H2 2516 8.491 0.959 11.190 -0.3173 0.1300 0.0325 +63637TIP3 OH2 2517 2.090 8.810 15.521 -0.0473 0.1026 -0.0485 +63637TIP3 H1 2518 2.068 8.892 15.477 0.9327 0.2203 -0.3430 +63637TIP3 H2 2519 2.120 8.836 15.608 -1.5179 -0.0966 0.5564 +63638TIP3 OH2 2520 3.638 4.892 8.951 -0.2437 -0.0878 -0.1151 +63638TIP3 H1 2521 3.576 4.848 9.008 -0.9439 -0.1340 -0.8936 +63638TIP3 H2 2522 3.715 4.908 9.006 0.3872 -3.0135 0.0337 +63639TIP3 OH2 2523 8.827 8.559 13.414 0.2201 -0.4063 -0.7803 +63639TIP3 H1 2524 8.892 8.524 13.475 0.6655 0.1973 -0.9025 +63639TIP3 H2 2525 8.779 8.482 13.384 0.2787 -0.7621 0.0007 +63640TIP3 OH2 2526 8.650 3.332 10.397 -0.4204 0.7860 0.4696 +63640TIP3 H1 2527 8.640 3.405 10.335 -0.7033 0.0815 -0.3356 +63640TIP3 H2 2528 8.562 3.294 10.404 0.0081 -0.4046 -0.3052 +63641TIP3 OH2 2529 1.851 10.882 15.753 -0.0311 0.1372 0.2110 +63641TIP3 H1 2530 1.901 10.908 15.676 -1.8580 -0.3040 -1.2063 +63641TIP3 H2 2531 1.900 10.917 15.827 2.2620 -0.2002 -1.0749 +63642TIP3 OH2 2532 4.775 3.247 7.381 0.7861 0.7823 -0.2087 +63642TIP3 H1 2533 4.790 3.162 7.339 0.6236 0.1994 0.8881 +63642TIP3 H2 2534 4.687 3.241 7.417 0.6784 1.5165 -0.3398 +63643TIP3 OH2 2535 1.443 4.604 12.797 -0.5771 0.2752 0.0459 +63643TIP3 H1 2536 1.450 4.592 12.703 -0.2796 0.0847 0.0911 +63643TIP3 H2 2537 1.499 4.680 12.815 -0.6371 0.3142 0.0657 +63644TIP3 OH2 2538 6.400 4.574 12.363 0.3194 -0.1204 0.7523 +63644TIP3 H1 2539 6.309 4.599 12.343 0.8085 0.2637 -1.1666 +63644TIP3 H2 2540 6.404 4.481 12.345 0.1651 -0.2788 1.4874 +63645TIP3 OH2 2541 7.695 4.018 9.065 -0.5184 -0.8336 -0.1721 +63645TIP3 H1 2542 7.688 3.970 9.148 0.1328 -1.2528 -0.3509 +63645TIP3 H2 2543 7.605 4.043 9.044 -0.7470 -1.1440 0.4156 +63646TIP3 OH2 2544 2.039 9.180 13.641 -0.5539 -0.0608 0.3221 +63646TIP3 H1 2545 1.947 9.164 13.623 -0.8157 -0.4768 1.8814 +63646TIP3 H2 2546 2.076 9.093 13.658 -0.2454 0.2310 1.2370 +63647TIP3 OH2 2547 7.189 0.596 14.235 -0.6460 -0.0937 -0.1188 +63647TIP3 H1 2548 7.146 0.572 14.153 -1.2512 0.5043 0.0099 +63647TIP3 H2 2549 7.124 0.575 14.303 -0.8273 0.9935 0.0683 +63648TIP3 OH2 2550 1.522 6.590 10.993 -0.0545 0.4095 -0.3894 +63648TIP3 H1 2551 1.600 6.618 11.041 0.5725 -0.6977 -0.7377 +63648TIP3 H2 2552 1.543 6.502 10.963 -0.4680 1.0326 -2.6357 +63649TIP3 OH2 2553 7.477 5.245 15.212 -0.2945 0.3506 0.0230 +63649TIP3 H1 2554 7.408 5.255 15.278 1.1063 1.0021 1.4569 +63649TIP3 H2 2555 7.527 5.169 15.240 1.5551 1.8272 0.9619 +63650TIP3 OH2 2556 3.387 6.892 10.740 0.1854 -0.2525 0.0357 +63650TIP3 H1 2557 3.316 6.928 10.687 1.0215 0.9637 -0.3126 +63650TIP3 H2 2558 3.344 6.858 10.819 -0.7658 0.5529 -0.1168 +63651TIP3 OH2 2559 9.254 8.278 8.761 0.3044 -0.3320 -0.1741 +63651TIP3 H1 2560 9.209 8.211 8.813 0.4423 -0.1437 0.1849 +63651TIP3 H2 2561 9.188 8.347 8.750 -0.0244 -0.7644 -1.0160 +63652TIP3 OH2 2562 6.516 1.777 16.550 -0.3233 -0.0642 -0.2069 +63652TIP3 H1 2563 6.456 1.850 16.536 -1.1761 -0.3493 1.6530 +63652TIP3 H2 2564 6.476 1.704 16.503 -0.8379 0.0344 0.0693 +63653TIP3 OH2 2565 5.223 3.530 10.284 0.2148 0.6895 -0.4474 +63653TIP3 H1 2566 5.267 3.449 10.261 1.6428 1.0775 0.8200 +63653TIP3 H2 2567 5.136 3.503 10.315 0.5026 -0.2894 -0.4813 +63654TIP3 OH2 2568 4.604 2.495 15.547 -0.6495 0.1455 -0.0054 +63654TIP3 H1 2569 4.694 2.467 15.529 -1.1472 -1.3577 -0.3454 +63654TIP3 H2 2570 4.562 2.498 15.461 -2.0452 -3.4890 0.3440 +63655TIP3 OH2 2571 6.402 11.064 11.306 0.8635 -0.1812 0.6075 +63655TIP3 H1 2572 6.329 11.125 11.302 -0.4718 -1.7667 -0.1081 +63655TIP3 H2 2573 6.364 10.984 11.342 1.9867 -1.3768 -0.7621 +63656TIP3 OH2 2574 1.779 3.155 14.338 0.0548 -0.4409 -0.2970 +63656TIP3 H1 2575 1.861 3.107 14.350 0.9104 0.7060 -1.2102 +63656TIP3 H2 2576 1.726 3.133 14.414 0.6239 -2.3565 -0.4130 +63657TIP3 OH2 2577 2.332 11.231 13.909 0.7256 0.5105 0.3139 +63657TIP3 H1 2578 2.297 11.190 13.988 -1.4810 -0.7472 -1.1938 +63657TIP3 H2 2579 2.351 11.158 13.851 1.0736 1.4473 -0.7811 +63658TIP3 OH2 2580 10.287 0.529 8.078 0.1673 -0.0957 0.4364 +63658TIP3 H1 2581 10.380 0.513 8.065 -0.2266 -0.9513 -1.6881 +63658TIP3 H2 2582 10.254 0.554 7.992 -1.8067 -1.1633 0.8030 +63659TIP3 OH2 2583 0.668 5.842 14.215 0.5621 0.2371 -0.0628 +63659TIP3 H1 2584 0.659 5.748 14.231 -0.7145 0.3287 -0.1379 +63659TIP3 H2 2585 0.747 5.867 14.263 0.6710 -0.7913 0.3176 +63660TIP3 OH2 2586 7.541 7.398 8.955 -0.0287 -0.2811 0.6059 +63660TIP3 H1 2587 7.598 7.356 9.020 0.5153 -1.5433 -0.6509 +63660TIP3 H2 2588 7.471 7.438 9.008 1.1281 -0.0859 2.0585 +63661TIP3 OH2 2589 5.133 2.399 13.370 0.2190 -0.1306 -0.1215 +63661TIP3 H1 2590 5.050 2.370 13.331 -0.0906 0.9269 -0.2953 +63661TIP3 H2 2591 5.200 2.366 13.311 -0.1117 -0.5455 -0.2701 +63662TIP3 OH2 2592 10.680 0.909 15.104 -0.3879 0.6203 -0.0972 +63662TIP3 H1 2593 10.712 0.876 15.020 -0.9586 2.2720 -1.0128 +63662TIP3 H2 2594 10.748 0.883 15.167 0.3815 -0.0799 -1.1819 +63663TIP3 OH2 2595 6.468 10.858 10.089 -0.2107 0.2430 0.1512 +63663TIP3 H1 2596 6.485 10.910 10.010 2.0661 0.2077 0.5414 +63663TIP3 H2 2597 6.374 10.839 10.086 -0.5647 1.9580 -1.4729 +63664TIP3 OH2 2598 1.444 5.443 11.955 -0.4419 0.0698 0.1749 +63664TIP3 H1 2599 1.422 5.381 11.885 2.4520 -0.9864 0.0698 +63664TIP3 H2 2600 1.476 5.388 12.026 0.4561 1.3472 0.7961 +63665TIP3 OH2 2601 8.950 4.487 7.980 0.2400 -0.4254 0.1843 +63665TIP3 H1 2602 9.014 4.502 7.910 -0.3607 1.9737 0.0877 +63665TIP3 H2 2603 8.872 4.534 7.952 -0.5932 -0.8534 1.6905 +63666TIP3 OH2 2604 10.605 7.905 7.905 0.1384 0.3404 0.4172 +63666TIP3 H1 2605 10.606 7.993 7.868 -1.2802 -0.2228 -1.0996 +63666TIP3 H2 2606 10.646 7.850 7.838 0.7362 -0.2069 1.2131 +63667TIP3 OH2 2607 5.061 1.449 14.452 0.1555 -0.3122 -0.1719 +63667TIP3 H1 2608 4.986 1.391 14.442 0.7691 -1.2685 0.5892 +63667TIP3 H2 2609 5.036 1.510 14.520 -1.2177 1.5727 -2.2451 +63668TIP3 OH2 2610 1.261 8.229 10.358 -0.0007 0.3605 -0.3706 +63668TIP3 H1 2611 1.267 8.311 10.406 -1.1116 -0.3455 1.0498 +63668TIP3 H2 2612 1.168 8.211 10.351 0.2122 -0.6288 -0.9400 +63669TIP3 OH2 2613 5.313 8.570 15.046 0.7056 0.6704 0.5268 +63669TIP3 H1 2614 5.250 8.508 15.009 1.8661 -0.1977 -0.0267 +63669TIP3 H2 2615 5.367 8.597 14.972 0.9991 1.4143 0.9958 +63670TIP3 OH2 2616 5.331 2.893 9.008 0.0049 0.5632 0.2966 +63670TIP3 H1 2617 5.343 2.895 8.914 -0.7617 -0.5365 0.1565 +63670TIP3 H2 2618 5.417 2.915 9.044 1.0080 -1.4704 -0.6642 +63671TIP3 OH2 2619 0.140 6.897 12.201 -0.1506 0.6043 -0.1770 +63671TIP3 H1 2620 0.222 6.897 12.252 -0.8775 2.0842 1.0772 +63671TIP3 H2 2621 0.149 6.971 12.141 0.7271 -1.1601 -2.3968 +63672TIP3 OH2 2622 4.500 5.935 9.935 0.0319 -0.2921 0.5869 +63672TIP3 H1 2623 4.508 5.921 9.841 0.2699 2.4773 0.1016 +63672TIP3 H2 2624 4.426 5.996 9.944 -0.1296 -0.6823 2.2232 +63673TIP3 OH2 2625 8.678 7.672 13.005 0.0114 -0.2610 0.1198 +63673TIP3 H1 2626 8.617 7.687 13.077 -0.3456 -0.3139 -0.1660 +63673TIP3 H2 2627 8.747 7.617 13.042 0.3664 0.5426 0.6918 +63674TIP3 OH2 2628 4.295 9.351 9.691 -0.4814 -0.6575 -0.6570 +63674TIP3 H1 2629 4.346 9.417 9.739 -2.0752 1.2287 -1.4505 +63674TIP3 H2 2630 4.252 9.300 9.759 1.2989 -1.4101 -0.0119 +63675TIP3 OH2 2631 1.524 5.675 8.261 -0.2026 -0.3533 0.0292 +63675TIP3 H1 2632 1.576 5.598 8.237 -1.1017 -1.2160 0.7752 +63675TIP3 H2 2633 1.498 5.713 8.178 -1.1933 -1.8630 -0.3824 +63676TIP3 OH2 2634 1.845 1.316 12.817 -0.1169 0.0996 -0.2035 +63676TIP3 H1 2635 1.752 1.297 12.807 -0.0671 0.0390 -0.5345 +63676TIP3 H2 2636 1.848 1.379 12.890 -0.1775 -2.0737 1.7948 +63677TIP3 OH2 2637 4.492 0.582 10.026 -0.7229 -0.5458 -0.2461 +63677TIP3 H1 2638 4.499 0.672 9.995 -0.4775 -0.7666 -0.8427 +63677TIP3 H2 2639 4.426 0.586 10.096 0.4536 0.3774 0.8475 +63678TIP3 OH2 2640 4.736 3.803 10.036 0.1327 -0.4463 -0.0683 +63678TIP3 H1 2641 4.817 3.852 10.044 0.1686 -0.4537 -0.3821 +63678TIP3 H2 2642 4.741 3.761 9.950 -0.9785 0.9612 -0.8631 +63679TIP3 OH2 2643 10.436 4.680 14.219 0.2654 -0.0145 -0.2313 +63679TIP3 H1 2644 10.394 4.602 14.184 0.0229 0.3869 -0.8623 +63679TIP3 H2 2645 10.529 4.659 14.222 0.1036 -0.6685 0.5234 +63680TIP3 OH2 2646 4.277 10.199 10.093 -0.2547 0.5066 -0.0367 +63680TIP3 H1 2647 4.332 10.274 10.073 0.1151 0.8857 2.1336 +63680TIP3 H2 2648 4.264 10.203 10.188 -1.1549 -1.5376 -0.0140 +63681TIP3 OH2 2649 2.799 10.431 11.027 0.5114 0.0674 -0.0149 +63681TIP3 H1 2650 2.756 10.418 10.943 0.6321 -1.3822 0.1263 +63681TIP3 H2 2651 2.890 10.450 11.005 0.3862 0.4398 -0.2238 +63682TIP3 OH2 2652 11.310 6.483 11.302 0.6179 0.1489 0.1235 +63682TIP3 H1 2653 11.394 6.506 11.342 1.1169 -0.1641 -0.7226 +63682TIP3 H2 2654 11.326 6.490 11.208 -0.5432 0.9092 -0.0329 +63683TIP3 OH2 2655 10.679 3.050 14.318 -0.4560 -0.0988 -0.1903 +63683TIP3 H1 2656 10.619 3.088 14.381 0.7824 -0.3027 1.1577 +63683TIP3 H2 2657 10.750 3.113 14.311 -0.7400 0.1014 -1.6985 +63684TIP3 OH2 2658 6.818 5.797 11.940 -1.0113 -0.2053 0.7724 +63684TIP3 H1 2659 6.890 5.738 11.965 0.5258 1.3927 0.3082 +63684TIP3 H2 2660 6.797 5.773 11.850 -0.1609 0.1528 0.4698 +63685TIP3 OH2 2661 1.150 1.085 8.020 -0.0205 -0.3615 0.7759 +63685TIP3 H1 2662 1.206 1.042 8.084 0.5522 0.2241 0.6753 +63685TIP3 H2 2663 1.061 1.063 8.047 0.2247 -0.3389 1.6098 +63686TIP3 OH2 2664 7.348 3.689 11.264 0.2535 0.8342 0.2320 +63686TIP3 H1 2665 7.427 3.660 11.310 -0.2738 -1.0423 0.0119 +63686TIP3 H2 2666 7.285 3.707 11.334 0.0746 -0.1212 0.3197 +63687TIP3 OH2 2667 8.346 7.634 14.480 0.0760 1.0140 0.0069 +63687TIP3 H1 2668 8.266 7.586 14.460 0.8990 -0.4967 0.1501 +63687TIP3 H2 2669 8.337 7.661 14.571 -0.1302 0.5519 0.1249 +63688TIP3 OH2 2670 4.814 11.251 8.192 0.4770 -0.0182 -0.7240 +63688TIP3 H1 2671 4.788 11.342 8.177 -0.2183 -0.0855 0.0110 +63688TIP3 H2 2672 4.738 11.200 8.166 0.6471 -0.3557 -0.5628 +63689TIP3 OH2 2673 2.767 0.593 13.347 -0.3887 0.7104 -0.2706 +63689TIP3 H1 2674 2.784 0.528 13.278 -0.9770 -0.1888 0.4054 +63689TIP3 H2 2675 2.853 0.607 13.387 -0.6484 -1.8517 1.4327 +63690TIP3 OH2 2676 2.885 5.046 11.050 0.3122 -0.4713 0.5467 +63690TIP3 H1 2677 2.958 5.042 11.113 0.3939 -0.0632 0.4753 +63690TIP3 H2 2678 2.926 5.031 10.965 0.3601 0.0824 0.4712 +63691TIP3 OH2 2679 4.050 4.091 14.630 0.3615 0.6746 0.0313 +63691TIP3 H1 2680 3.967 4.045 14.621 0.7041 -0.1741 0.9737 +63691TIP3 H2 2681 4.099 4.068 14.551 0.6959 -0.9899 0.6769 +63692TIP3 OH2 2682 0.049 4.968 13.219 -0.1958 -0.1420 0.0695 +63692TIP3 H1 2683 0.095 5.006 13.294 -1.2300 -1.1066 1.2350 +63692TIP3 H2 2684 -0.041 4.956 13.249 -0.7816 -0.0418 -1.5279 +63693TIP3 OH2 2685 3.069 0.255 15.928 0.7147 0.2459 -0.9807 +63693TIP3 H1 2686 3.121 0.248 15.847 2.5483 -5.3632 0.2052 +63693TIP3 H2 2687 3.135 0.259 15.997 -0.7471 1.5847 0.3812 +63694TIP3 OH2 2688 6.126 10.730 12.676 0.1097 0.4654 0.6072 +63694TIP3 H1 2689 6.171 10.663 12.728 0.6660 0.8645 0.6550 +63694TIP3 H2 2690 6.074 10.779 12.740 1.5822 1.6070 0.9927 +63695TIP3 OH2 2691 1.499 7.967 12.416 -0.1648 -0.3165 0.0260 +63695TIP3 H1 2692 1.428 7.905 12.400 0.8552 -2.3959 2.7334 +63695TIP3 H2 2693 1.553 7.924 12.483 2.9587 1.7132 -1.0077 +63696TIP3 OH2 2694 6.882 6.836 15.429 0.6049 0.2380 0.4519 +63696TIP3 H1 2695 6.811 6.866 15.486 0.9044 -0.1639 1.0308 +63696TIP3 H2 2696 6.919 6.759 15.473 -0.3996 -1.2684 -1.1847 +63697TIP3 OH2 2697 7.956 1.381 10.060 0.4417 0.3991 0.2018 +63697TIP3 H1 2698 8.034 1.437 10.065 1.9053 -1.3639 -1.5458 +63697TIP3 H2 2699 7.942 1.354 10.151 1.5109 1.2112 0.6431 +63698TIP3 OH2 2700 3.222 6.370 15.593 -0.7989 -0.4163 0.3103 +63698TIP3 H1 2701 3.152 6.434 15.581 -0.0406 0.2069 -1.0342 +63698TIP3 H2 2702 3.197 6.296 15.537 0.5928 0.6741 -1.8635 +63699TIP3 OH2 2703 10.416 10.272 13.177 0.2439 0.2995 0.0439 +63699TIP3 H1 2704 10.483 10.280 13.245 -0.4871 0.7044 0.7332 +63699TIP3 H2 2705 10.462 10.231 13.103 0.6936 -1.6344 1.3065 +63700TIP3 OH2 2706 0.521 10.758 8.485 0.1386 0.4006 -0.0166 +63700TIP3 H1 2707 0.476 10.761 8.401 -1.0573 -0.2754 0.5779 +63700TIP3 H2 2708 0.451 10.754 8.550 0.9791 -2.7249 0.8612 +63701TIP3 OH2 2709 2.750 6.151 9.277 0.0336 -0.0767 0.0442 +63701TIP3 H1 2710 2.790 6.107 9.352 0.3838 -0.9074 -0.6164 +63701TIP3 H2 2711 2.685 6.089 9.245 -0.3570 0.4176 -0.1463 +63702TIP3 OH2 2712 0.486 2.706 14.389 0.0198 0.2304 -0.6147 +63702TIP3 H1 2713 0.414 2.682 14.331 -0.9060 -0.2938 0.7086 +63702TIP3 H2 2714 0.475 2.651 14.466 -0.8670 3.2000 1.5918 +63703TIP3 OH2 2715 8.465 9.949 9.092 -0.1550 0.3564 -0.7438 +63703TIP3 H1 2716 8.503 10.034 9.067 -0.9108 0.7566 -0.5519 +63703TIP3 H2 2717 8.438 9.910 9.009 0.9301 -0.0767 -0.9198 +63704TIP3 OH2 2718 9.655 5.024 12.648 0.2641 0.1723 -0.5650 +63704TIP3 H1 2719 9.695 5.099 12.604 0.2741 0.2906 -0.3581 +63704TIP3 H2 2720 9.692 5.026 12.736 2.3094 -1.6207 -1.3040 +63705TIP3 OH2 2721 10.520 0.688 14.275 0.2323 -0.2730 0.3569 +63705TIP3 H1 2722 10.486 0.714 14.189 0.7965 2.1397 0.7861 +63705TIP3 H2 2723 10.615 0.700 14.267 0.3797 -0.9315 1.0526 +63706TIP3 OH2 2724 3.310 6.807 15.118 -0.4105 -0.2667 -0.0198 +63706TIP3 H1 2725 3.376 6.865 15.081 -0.5302 -0.8905 -1.2699 +63706TIP3 H2 2726 3.258 6.864 15.175 -0.1941 0.7360 -0.7817 +63707TIP3 OH2 2727 4.885 6.412 9.998 0.3401 -0.2891 -0.6352 +63707TIP3 H1 2728 4.824 6.346 9.967 -1.8652 0.4408 1.8273 +63707TIP3 H2 2729 4.860 6.492 9.951 -1.6562 0.3345 1.3171 +63708TIP3 OH2 2730 4.833 4.389 6.786 -0.1289 -0.1856 0.2172 +63708TIP3 H1 2731 4.880 4.345 6.856 -1.3728 -1.4455 0.3035 +63708TIP3 H2 2732 4.853 4.482 6.798 0.4887 -0.4779 1.6056 +63709TIP3 OH2 2733 2.895 5.479 8.546 0.0240 -0.1480 -0.2716 +63709TIP3 H1 2734 2.829 5.486 8.615 1.3178 0.0090 0.9931 +63709TIP3 H2 2735 2.916 5.570 8.524 -1.5918 -0.1552 -2.1401 +63710TIP3 OH2 2736 3.644 7.615 15.862 0.4953 -0.8926 0.1646 +63710TIP3 H1 2737 3.738 7.594 15.865 0.4890 -0.8866 0.3831 +63710TIP3 H2 2738 3.611 7.593 15.948 -0.0338 -2.4069 -0.3997 +63711TIP3 OH2 2739 9.703 4.398 15.077 0.2012 0.3044 0.1914 +63711TIP3 H1 2740 9.654 4.383 15.158 0.8297 -0.3591 0.4588 +63711TIP3 H2 2741 9.651 4.463 15.029 -0.3966 0.3843 0.9303 +63712TIP3 OH2 2742 6.947 11.712 15.858 -0.5308 0.2661 0.0928 +63712TIP3 H1 2743 7.016 11.723 15.923 0.2584 -1.5187 -0.3725 +63712TIP3 H2 2744 6.899 11.634 15.887 -0.5357 -0.2050 -1.1199 +63713TIP3 OH2 2745 8.570 1.797 8.596 0.1957 -0.8226 -0.5987 +63713TIP3 H1 2746 8.521 1.823 8.674 -0.0871 -0.8110 -0.7796 +63713TIP3 H2 2747 8.630 1.870 8.580 -0.2056 -0.5285 -0.7780 +63714TIP3 OH2 2748 10.325 1.729 8.682 0.3603 -0.6111 0.2251 +63714TIP3 H1 2749 10.401 1.693 8.638 1.7948 -0.2403 2.2408 +63714TIP3 H2 2750 10.308 1.812 8.636 0.9902 -0.8401 -0.4415 +63715TIP3 OH2 2751 0.381 10.683 15.186 0.6902 0.6173 -0.0804 +63715TIP3 H1 2752 0.364 10.605 15.238 0.9969 0.3094 -0.4385 +63715TIP3 H2 2753 0.440 10.654 15.117 1.7129 1.3948 0.4301 +63716TIP3 OH2 2754 0.172 11.711 9.001 -0.2845 0.3834 -0.0612 +63716TIP3 H1 2755 0.248 11.717 9.060 0.0830 1.1999 -0.5980 +63716TIP3 H2 2756 0.171 11.620 8.973 -0.3206 0.0351 1.0100 +63717TIP3 OH2 2757 7.047 7.755 9.116 0.6967 0.0854 -0.4263 +63717TIP3 H1 2758 6.986 7.779 9.047 -0.2699 -0.3836 0.2514 +63717TIP3 H2 2759 7.046 7.660 9.118 -1.3602 0.0365 1.9604 +63718TIP3 OH2 2760 2.236 5.212 14.310 0.0764 0.0551 -0.0263 +63718TIP3 H1 2761 2.279 5.246 14.231 0.2565 -0.2263 -0.0503 +63718TIP3 H2 2762 2.250 5.118 14.305 1.7274 0.1875 1.3122 +63719TIP3 OH2 2763 9.340 9.495 14.279 -0.1527 -0.2391 -0.4841 +63719TIP3 H1 2764 9.385 9.578 14.267 -2.7295 1.0571 -1.8897 +63719TIP3 H2 2765 9.390 9.432 14.227 1.8336 0.3349 0.6144 +63720TIP3 OH2 2766 0.403 1.912 14.651 -0.4629 -0.4742 0.1947 +63720TIP3 H1 2767 0.438 1.928 14.739 -0.1168 -0.9050 0.1392 +63720TIP3 H2 2768 0.308 1.922 14.661 -0.5875 -2.0297 0.9748 +63721TIP3 OH2 2769 5.692 3.577 8.200 -0.1988 -0.5942 -0.3849 +63721TIP3 H1 2770 5.638 3.599 8.277 -0.5157 -0.2714 -0.6938 +63721TIP3 H2 2771 5.747 3.654 8.187 1.5878 -1.5674 0.9592 +63722TIP3 OH2 2772 7.496 2.071 14.847 0.2802 0.0934 0.1396 +63722TIP3 H1 2773 7.591 2.062 14.838 0.4987 0.8237 1.5884 +63722TIP3 H2 2774 7.480 2.164 14.836 -0.1388 0.1293 1.0522 +63723TIP3 OH2 2775 11.266 11.006 13.489 0.5055 0.0305 0.2117 +63723TIP3 H1 2776 11.360 11.026 13.491 0.8733 -1.2280 -1.7165 +63723TIP3 H2 2777 11.252 10.965 13.403 -1.4626 -1.4622 1.1597 +63724TIP3 OH2 2778 6.234 6.955 10.863 0.4679 -0.3454 0.0038 +63724TIP3 H1 2779 6.296 7.003 10.918 0.5752 -1.0597 0.5254 +63724TIP3 H2 2780 6.240 6.864 10.894 0.1493 -0.6684 -0.8488 +63725TIP3 OH2 2781 10.727 1.464 13.142 -0.3721 -0.0651 0.2185 +63725TIP3 H1 2782 10.682 1.522 13.203 -0.4087 1.0813 -0.8599 +63725TIP3 H2 2783 10.777 1.522 13.085 0.5868 -1.1726 -0.1252 +63726TIP3 OH2 2784 6.439 10.176 15.090 -0.0967 0.6731 0.4279 +63726TIP3 H1 2785 6.475 10.241 15.029 0.0025 0.5556 0.3630 +63726TIP3 H2 2786 6.515 10.141 15.136 0.0223 -0.4871 -0.5922 +63727TIP3 OH2 2787 4.791 6.429 8.552 0.2317 -0.1505 -0.5557 +63727TIP3 H1 2788 4.739 6.507 8.568 0.5012 0.4105 -2.1529 +63727TIP3 H2 2789 4.844 6.418 8.630 1.3312 2.2034 -0.8855 +63728TIP3 OH2 2790 9.511 8.670 8.546 0.2004 -0.2902 -0.6101 +63728TIP3 H1 2791 9.569 8.705 8.613 -1.4796 1.9289 -0.1968 +63728TIP3 H2 2792 9.506 8.576 8.565 2.1841 -0.2359 0.4136 +63729TIP3 OH2 2793 1.566 7.496 7.461 -0.2635 -0.1465 -0.3518 +63729TIP3 H1 2794 1.620 7.554 7.407 2.1855 -0.4331 1.6105 +63729TIP3 H2 2795 1.492 7.550 7.488 0.5070 1.2001 -0.8338 +63730TIP3 OH2 2796 6.037 10.634 10.376 0.2736 0.0812 -0.7418 +63730TIP3 H1 2797 5.963 10.675 10.332 1.3989 2.1421 -0.8495 +63730TIP3 H2 2798 6.014 10.635 10.469 -1.0661 -2.0856 -0.9723 +63731TIP3 OH2 2799 6.628 9.872 12.808 -0.1027 0.2456 -0.0128 +63731TIP3 H1 2800 6.700 9.897 12.866 -0.2309 0.1809 0.1744 +63731TIP3 H2 2801 6.667 9.869 12.721 0.1293 0.1765 0.0934 +63732TIP3 OH2 2802 3.130 6.000 9.136 -0.3829 0.0309 0.0100 +63732TIP3 H1 2803 3.190 6.022 9.064 -1.2257 -0.0246 -0.7289 +63732TIP3 H2 2804 3.136 6.075 9.196 1.0789 -0.3694 0.4010 +63733TIP3 OH2 2805 6.225 2.868 14.661 -0.3570 -0.2424 0.0784 +63733TIP3 H1 2806 6.142 2.831 14.631 0.1301 -1.2832 -0.0018 +63733TIP3 H2 2807 6.226 2.852 14.755 -0.3184 -0.0732 0.1089 +63734TIP3 OH2 2808 11.048 10.529 14.006 0.3621 0.2131 -0.2219 +63734TIP3 H1 2809 11.112 10.463 14.032 1.0078 0.3716 -1.3372 +63734TIP3 H2 2810 11.099 10.609 13.993 -0.4289 1.0111 1.2845 +63735TIP3 OH2 2811 8.409 5.314 11.931 -0.2055 0.6027 0.4329 +63735TIP3 H1 2812 8.439 5.393 11.887 -3.8141 1.3247 -1.0911 +63735TIP3 H2 2813 8.334 5.343 11.983 -0.5287 -1.5347 1.2698 +63736TIP3 OH2 2814 10.423 0.613 12.307 -0.0853 -0.2235 -0.9852 +63736TIP3 H1 2815 10.381 0.699 12.303 -0.8596 -0.6318 -2.1865 +63736TIP3 H2 2816 10.502 0.623 12.253 -0.5281 -0.4359 -1.6877 +63737TIP3 OH2 2817 7.990 2.079 12.709 -0.3792 0.2153 0.3932 +63737TIP3 H1 2818 7.910 2.133 12.704 -0.3882 0.1287 -0.5139 +63737TIP3 H2 2819 8.009 2.057 12.618 1.7257 1.7515 0.3879 +63738TIP3 OH2 2820 5.664 3.285 13.079 -0.2655 0.4600 -0.1556 +63738TIP3 H1 2821 5.662 3.380 13.074 -2.7227 0.4237 -1.5439 +63738TIP3 H2 2822 5.662 3.266 13.173 0.1010 1.7542 0.1342 +63739TIP3 OH2 2823 4.229 0.140 11.651 0.2637 -0.2078 -0.4345 +63739TIP3 H1 2824 4.166 0.162 11.720 1.1724 1.0417 0.0374 +63739TIP3 H2 2825 4.224 0.214 11.590 1.4177 0.0232 -0.2725 +63740TIP3 OH2 2826 6.128 11.471 18.749 0.0760 -0.0119 -0.0182 +63740TIP3 H1 2827 6.102 11.380 18.763 -0.7095 0.2781 0.4757 +63740TIP3 H2 2828 6.082 11.497 18.669 -1.5259 0.6107 1.0507 +63741TIP3 OH2 2829 9.852 6.218 9.942 -0.2050 0.6791 -0.1805 +63741TIP3 H1 2830 9.929 6.169 9.912 0.0454 1.2392 -0.4771 +63741TIP3 H2 2831 9.805 6.158 9.999 -0.0052 0.0264 -0.6983 +63742TIP3 OH2 2832 9.248 0.763 10.791 0.0546 0.3475 -0.1157 +63742TIP3 H1 2833 9.269 0.741 10.700 -0.2868 0.2021 -0.1640 +63742TIP3 H2 2834 9.332 0.764 10.836 0.2801 0.9262 -0.5410 +63743TIP3 OH2 2835 3.487 0.060 14.396 0.0290 0.7427 0.0246 +63743TIP3 H1 2836 3.396 0.080 14.373 -0.0789 0.5529 0.2760 +63743TIP3 H2 2837 3.480 -0.005 14.466 0.3173 2.2919 1.5744 +63744TIP3 OH2 2838 2.768 1.938 10.421 -0.1823 -0.1804 0.5933 +63744TIP3 H1 2839 2.862 1.948 10.439 -0.3136 2.5447 0.1119 +63744TIP3 H2 2840 2.751 1.999 10.350 -1.7206 -3.0697 -1.7509 +63745TIP3 OH2 2841 9.756 6.257 12.908 -0.0773 -0.5966 -0.1547 +63745TIP3 H1 2842 9.818 6.191 12.938 0.7963 0.1250 -0.3099 +63745TIP3 H2 2843 9.700 6.274 12.984 1.5184 0.5438 0.8173 +63746TIP3 OH2 2844 10.276 7.945 12.957 0.0275 -0.8875 -0.2564 +63746TIP3 H1 2845 10.339 7.886 12.998 0.7361 0.1179 0.1552 +63746TIP3 H2 2846 10.213 7.964 13.027 0.9803 0.4644 0.2938 +63747TIP3 OH2 2847 0.521 5.623 11.683 0.5886 -0.0789 0.4418 +63747TIP3 H1 2848 0.564 5.540 11.661 -0.3783 -1.2360 2.6081 +63747TIP3 H2 2849 0.566 5.654 11.762 0.0802 0.7802 0.4123 +63748TIP3 OH2 2850 3.786 9.388 9.366 0.3849 -0.0919 -0.3725 +63748TIP3 H1 2851 3.834 9.428 9.438 0.3671 -0.9353 0.1125 +63748TIP3 H2 2852 3.852 9.337 9.319 -0.0066 -1.1896 0.2519 +63749TIP3 OH2 2853 1.550 2.602 8.355 -0.2306 0.3154 -0.2629 +63749TIP3 H1 2854 1.606 2.599 8.433 -0.2089 -2.6838 -0.2490 +63749TIP3 H2 2855 1.580 2.678 8.306 1.0880 1.1445 1.6992 +63750TIP3 OH2 2856 8.931 7.837 8.005 -0.2345 0.0848 -0.7381 +63750TIP3 H1 2857 8.838 7.824 7.984 0.1788 -1.8707 -1.5714 +63750TIP3 H2 2858 8.962 7.750 8.031 1.5402 0.5494 -1.1805 +63751TIP3 OH2 2859 8.918 10.761 16.465 -0.3839 0.1682 -0.3503 +63751TIP3 H1 2860 8.962 10.841 16.436 0.6577 -0.4988 -0.6696 +63751TIP3 H2 2861 8.866 10.788 16.541 0.4601 1.0255 -0.0650 +63752TIP3 OH2 2862 4.782 0.211 9.092 0.0470 0.6732 -0.2930 +63752TIP3 H1 2863 4.763 0.275 9.023 -0.4018 0.9160 0.0525 +63752TIP3 H2 2864 4.704 0.212 9.147 -0.2985 -0.7510 -0.7218 +63753TIP3 OH2 2865 8.814 7.039 15.312 0.8013 -0.1239 -0.0566 +63753TIP3 H1 2866 8.733 6.999 15.280 -1.8145 1.0092 4.2471 +63753TIP3 H2 2867 8.866 6.964 15.343 -0.3075 -0.7167 0.4477 +63754TIP3 OH2 2868 4.201 2.784 13.320 -0.5509 0.0313 0.2447 +63754TIP3 H1 2869 4.222 2.757 13.409 0.2817 -0.7938 -0.1828 +63754TIP3 H2 2870 4.267 2.850 13.299 2.1204 -2.8667 -1.2532 +63755TIP3 OH2 2871 9.213 8.752 16.303 -0.5052 0.3948 0.0295 +63755TIP3 H1 2872 9.134 8.791 16.342 0.8248 1.3347 1.9424 +63755TIP3 H2 2873 9.277 8.823 16.302 0.5058 -0.4975 -0.9546 +63756TIP3 OH2 2874 1.583 10.564 8.193 -0.6461 -0.4036 0.2138 +63756TIP3 H1 2875 1.669 10.554 8.233 -0.0714 -1.1254 -1.1354 +63756TIP3 H2 2876 1.541 10.479 8.205 -0.5374 -0.5669 -0.5262 +63757TIP3 OH2 2877 1.356 9.157 12.424 -0.2160 -0.1453 -0.7087 +63757TIP3 H1 2878 1.322 9.199 12.345 -0.7033 -0.6770 -0.7884 +63757TIP3 H2 2879 1.362 9.064 12.401 -0.0684 -0.2615 -0.2205 +63758TIP3 OH2 2880 4.692 6.697 8.520 0.1874 0.3504 -0.4068 +63758TIP3 H1 2881 4.682 6.783 8.478 0.4177 0.7519 0.3482 +63758TIP3 H2 2882 4.755 6.712 8.590 0.1891 -0.4296 -0.2374 +63759TIP3 OH2 2883 6.459 9.152 12.198 -0.2164 0.4981 -0.5773 +63759TIP3 H1 2884 6.381 9.106 12.168 0.1427 0.4195 -1.4255 +63759TIP3 H2 2885 6.429 9.208 12.270 -1.2532 1.2645 -1.5851 +63760TIP3 OH2 2886 0.827 0.358 9.307 -0.0334 -0.1036 -0.7166 +63760TIP3 H1 2887 0.895 0.426 9.315 -1.5261 1.7220 -2.5708 +63760TIP3 H2 2888 0.875 0.279 9.284 1.6601 0.6126 0.1706 +63761TIP3 OH2 2889 6.687 9.942 16.420 -0.4500 -0.6675 0.0741 +63761TIP3 H1 2890 6.656 10.012 16.477 0.7273 0.7885 -0.9745 +63761TIP3 H2 2891 6.775 9.970 16.394 -0.3632 -2.0164 -1.2140 +63762TIP3 OH2 2892 0.272 1.135 15.138 -0.2955 0.2823 0.0475 +63762TIP3 H1 2893 0.204 1.193 15.172 -0.0305 0.4424 0.3110 +63762TIP3 H2 2894 0.348 1.192 15.124 0.1005 -0.0759 0.7129 +63763TIP3 OH2 2895 6.510 1.699 16.168 0.1165 -0.7156 -0.1943 +63763TIP3 H1 2896 6.445 1.766 16.149 0.5347 -0.0833 0.5448 +63763TIP3 H2 2897 6.487 1.668 16.256 1.6101 0.4917 0.6639 +63764TIP3 OH2 2898 1.621 9.419 9.038 0.1360 0.6336 -0.0957 +63764TIP3 H1 2899 1.526 9.414 9.035 0.1636 0.2646 -2.4315 +63764TIP3 H2 2900 1.644 9.475 8.964 1.7499 0.2906 0.1082 +63765TIP3 OH2 2901 9.199 0.561 11.212 0.0091 0.3816 0.3604 +63765TIP3 H1 2902 9.180 0.509 11.133 1.9151 0.9317 -0.5308 +63765TIP3 H2 2903 9.290 0.590 11.200 -0.7455 3.4094 1.1089 +63766TIP3 OH2 2904 6.544 6.616 11.540 -0.1467 0.3782 0.0551 +63766TIP3 H1 2905 6.483 6.653 11.603 1.5584 1.2324 1.3096 +63766TIP3 H2 2906 6.618 6.678 11.540 1.0663 -1.0124 -0.7521 +63767TIP3 OH2 2907 3.930 2.163 12.290 -0.7407 0.0316 0.0195 +63767TIP3 H1 2908 3.926 2.198 12.201 -2.2647 -1.7492 -0.6743 +63767TIP3 H2 2909 3.840 2.167 12.322 -0.0940 1.4376 1.8730 +63768TIP3 OH2 2910 3.527 6.511 8.924 -0.4959 -0.4921 0.1354 +63768TIP3 H1 2911 3.523 6.592 8.874 -0.7654 0.2253 1.2677 +63768TIP3 H2 2912 3.610 6.470 8.899 0.7910 1.3113 1.2782 +63769TIP3 OH2 2913 9.437 8.358 13.401 0.1114 -0.3575 0.1495 +63769TIP3 H1 2914 9.414 8.410 13.478 1.5732 -2.2612 2.0115 +63769TIP3 H2 2915 9.532 8.352 13.404 0.0756 -1.8730 -0.8221 +63770TIP3 OH2 2916 6.158 0.676 13.619 -0.1809 0.0805 0.6280 +63770TIP3 H1 2917 6.196 0.717 13.542 0.8921 2.0885 2.1320 +63770TIP3 H2 2918 6.093 0.738 13.650 -0.0271 -0.3058 1.7793 +63771TIP3 OH2 2919 4.401 5.607 12.495 -0.0365 -0.3193 0.1068 +63771TIP3 H1 2920 4.321 5.592 12.544 0.4828 -0.7038 0.8602 +63771TIP3 H2 2921 4.398 5.543 12.424 -0.2916 -0.4787 0.2609 +63772TIP3 OH2 2922 3.515 5.482 10.760 -0.2544 -0.3028 0.0122 +63772TIP3 H1 2923 3.465 5.537 10.700 -0.8546 -0.8187 0.0339 +63772TIP3 H2 2924 3.463 5.479 10.840 -0.5416 -1.4070 -0.2040 +63773TIP3 OH2 2925 1.322 8.252 11.356 -0.4857 0.2911 0.0168 +63773TIP3 H1 2926 1.284 8.183 11.302 -0.1011 -2.1058 2.5467 +63773TIP3 H2 2927 1.256 8.322 11.355 -2.1346 -1.1944 -0.6108 +63774TIP3 OH2 2928 6.057 10.349 14.964 -0.5988 0.2526 -0.0052 +63774TIP3 H1 2929 6.092 10.349 15.053 -0.1109 0.3854 -0.1928 +63774TIP3 H2 2930 6.090 10.430 14.926 -0.7019 0.1327 -0.3472 +63775TIP3 OH2 2931 0.131 4.969 12.741 0.3527 0.0917 0.3949 +63775TIP3 H1 2932 0.072 4.894 12.739 -0.3746 0.6613 0.0363 +63775TIP3 H2 2933 0.114 5.011 12.825 2.3653 -1.3674 1.6360 +63776TIP3 OH2 2934 2.227 2.062 12.502 -0.1826 0.1644 -0.1958 +63776TIP3 H1 2935 2.319 2.036 12.509 0.2158 1.4896 -0.1739 +63776TIP3 H2 2936 2.201 2.081 12.591 -0.6773 -0.8178 -0.1249 +63777TIP3 OH2 2937 9.843 10.040 14.084 0.1953 0.5821 -0.0389 +63777TIP3 H1 2938 9.891 9.957 14.088 -0.9859 -0.2057 -1.1179 +63777TIP3 H2 2939 9.870 10.088 14.162 -0.0789 -1.3687 1.3171 +63778TIP3 OH2 2940 1.791 1.973 9.073 0.3159 0.2142 -0.0306 +63778TIP3 H1 2941 1.762 1.977 8.982 -0.4561 1.2625 0.2478 +63778TIP3 H2 2942 1.739 1.903 9.113 0.8104 -0.3951 -0.4338 +63779TIP3 OH2 2943 6.535 4.130 8.972 0.3497 0.3601 -0.4822 +63779TIP3 H1 2944 6.564 4.083 9.050 0.2469 0.9489 -0.0873 +63779TIP3 H2 2945 6.442 4.108 8.964 0.2178 0.7802 -0.0964 +63780TIP3 OH2 2946 6.993 0.369 11.068 0.2300 0.3568 0.1735 +63780TIP3 H1 2947 7.077 0.383 11.026 0.1983 1.5970 0.4899 +63780TIP3 H2 2948 6.930 0.420 11.016 -0.4225 -0.9209 -0.3349 +63781TIP3 OH2 2949 6.819 5.963 12.213 -0.4092 -0.0731 -0.0279 +63781TIP3 H1 2950 6.911 5.989 12.221 -0.1891 -1.0924 0.9144 +63781TIP3 H2 2951 6.819 5.894 12.146 -0.7404 1.0387 -1.2162 +63782TIP3 OH2 2952 3.447 1.416 11.014 0.2038 0.3542 -0.0004 +63782TIP3 H1 2953 3.405 1.357 10.952 0.2755 1.0241 -0.7028 +63782TIP3 H2 2954 3.435 1.503 10.976 2.4852 0.5635 -0.3957 +63783TIP3 OH2 2955 8.962 1.695 14.566 0.3395 0.1120 -0.1830 +63783TIP3 H1 2956 8.955 1.790 14.560 1.8078 0.3348 0.9619 +63783TIP3 H2 2957 9.053 1.676 14.542 0.6518 -0.7718 1.5102 +63784TIP3 OH2 2958 1.156 1.978 13.030 -0.2196 -0.4852 0.1861 +63784TIP3 H1 2959 1.068 2.006 13.002 -0.8436 -2.2123 0.3347 +63784TIP3 H2 2960 1.215 2.030 12.976 -1.3598 -0.2883 -0.9278 +63785TIP3 OH2 2961 4.675 6.473 14.488 0.2259 0.5305 0.0824 +63785TIP3 H1 2962 4.687 6.545 14.426 1.4951 0.3178 0.0617 +63785TIP3 H2 2963 4.671 6.515 14.574 -0.2069 0.7140 -0.0236 +63786TIP3 OH2 2964 8.086 10.353 10.166 -0.2842 0.1814 0.0068 +63786TIP3 H1 2965 8.045 10.306 10.238 1.8700 -0.9677 0.5457 +63786TIP3 H2 2966 8.153 10.294 10.133 -0.2394 1.2729 -2.0074 +63787TIP3 OH2 2967 7.676 1.274 11.227 -0.3507 -0.4895 -0.3951 +63787TIP3 H1 2968 7.598 1.229 11.195 -1.0416 0.9224 -0.7757 +63787TIP3 H2 2969 7.748 1.235 11.177 -0.3535 -3.6724 1.7808 +63788TIP3 OH2 2970 6.493 6.150 12.973 0.5779 0.2169 0.3668 +63788TIP3 H1 2971 6.563 6.089 12.998 -0.8687 -1.8200 -0.2258 +63788TIP3 H2 2972 6.443 6.102 12.906 -0.7318 2.0437 -0.0368 +63789TIP3 OH2 2973 3.239 5.390 12.962 -0.4287 -0.1498 0.5428 +63789TIP3 H1 2974 3.300 5.316 12.971 0.0246 0.1015 -0.3680 +63789TIP3 H2 2975 3.154 5.354 12.985 -0.5471 -1.4772 -1.6902 +63790TIP3 OH2 2976 9.783 9.840 9.470 -0.4383 -0.1233 -0.0885 +63790TIP3 H1 2977 9.735 9.922 9.463 0.6371 0.8215 2.4000 +63790TIP3 H2 2978 9.742 9.782 9.406 -2.0635 1.9333 -1.0096 +63791TIP3 OH2 2979 6.880 4.526 10.519 -0.1353 -0.3555 0.2874 +63791TIP3 H1 2980 6.813 4.575 10.566 1.7233 4.0988 -1.1901 +63791TIP3 H2 2981 6.961 4.544 10.566 0.9869 0.1035 -1.6918 +63792TIP3 OH2 2982 3.969 0.624 11.153 0.4308 0.5895 0.1923 +63792TIP3 H1 2983 4.029 0.574 11.098 0.0903 -0.4390 0.7216 +63792TIP3 H2 2984 3.900 0.653 11.093 0.9487 0.9514 -0.2352 +63793TIP3 OH2 2985 6.981 5.946 12.744 0.0006 0.1705 0.4567 +63793TIP3 H1 2986 7.041 5.925 12.674 -1.1953 -0.4657 -0.4156 +63793TIP3 H2 2987 6.933 5.865 12.761 -0.0186 0.4165 1.7461 +63794TIP3 OH2 2988 6.763 4.280 12.552 -0.1879 -0.2249 -0.0700 +63794TIP3 H1 2989 6.693 4.215 12.563 -0.7183 0.4869 0.9330 +63794TIP3 H2 2990 6.843 4.228 12.546 -0.3031 -1.0062 3.0078 +63795TIP3 OH2 2991 10.527 3.427 9.414 0.0523 0.0121 -0.0150 +63795TIP3 H1 2992 10.518 3.500 9.476 -1.6641 -0.6122 0.5243 +63795TIP3 H2 2993 10.558 3.354 9.467 0.8291 0.0804 -0.3650 +63796TIP3 OH2 2994 6.383 7.660 12.410 0.1950 0.1864 0.6849 +63796TIP3 H1 2995 6.446 7.704 12.467 0.7606 -1.2303 1.2061 +63796TIP3 H2 2996 6.318 7.728 12.389 1.8596 1.6886 0.1291 +63797TIP3 OH2 2997 11.301 9.502 9.980 0.3166 -0.0584 -0.0075 +63797TIP3 H1 2998 11.299 9.585 10.029 -1.6601 -0.2030 0.2225 +63797TIP3 H2 2999 11.299 9.434 10.047 -0.1051 -0.2720 -0.2337 +63798TIP3 OH2 3000 8.037 10.373 15.501 0.5642 -0.0067 -0.1203 +63798TIP3 H1 3001 8.035 10.421 15.585 0.7006 1.5188 -0.9470 +63798TIP3 H2 3002 7.994 10.432 15.440 1.3688 -0.6681 -1.3550 +63799TIP3 OH2 3003 3.448 10.524 12.395 -0.1938 0.6182 0.0321 +63799TIP3 H1 3004 3.478 10.551 12.481 -0.8523 1.2177 0.0716 +63799TIP3 H2 3005 3.390 10.594 12.365 -0.6227 0.0306 -0.5501 +63800TIP3 OH2 3006 3.275 1.765 11.170 -0.0168 0.6730 0.3480 +63800TIP3 H1 3007 3.345 1.726 11.224 -0.6217 -1.6727 -0.4566 +63800TIP3 H2 3008 3.235 1.830 11.227 0.6925 -0.2922 2.0334 +63801TIP3 OH2 3009 6.931 10.263 15.917 0.8182 0.0217 -0.0751 +63801TIP3 H1 3010 6.967 10.346 15.948 -0.3917 -0.5076 3.2003 +63801TIP3 H2 3011 6.911 10.214 15.997 -0.0513 -2.7743 -1.8404 +63802TIP3 OH2 3012 9.897 3.716 13.002 -0.5066 0.1117 -0.1430 +63802TIP3 H1 3013 9.991 3.736 13.005 -0.7798 1.3270 1.1242 +63802TIP3 H2 3014 9.861 3.779 12.940 -0.5687 -0.0596 -0.2845 +63803TIP3 OH2 3015 7.427 0.717 15.248 0.6460 -0.0193 -0.1874 +63803TIP3 H1 3016 7.424 0.785 15.316 2.6147 1.3731 -1.3935 +63803TIP3 H2 3017 7.340 0.720 15.208 0.3963 1.1734 0.3904 +63804TIP3 OH2 3018 2.376 1.521 9.846 0.2648 0.0186 0.0876 +63804TIP3 H1 3019 2.381 1.588 9.914 0.5268 -1.0265 1.1253 +63804TIP3 H2 3020 2.467 1.504 9.822 0.1289 2.2046 -2.4349 +63805TIP3 OH2 3021 11.246 8.485 8.602 0.1709 -0.7608 0.0517 +63805TIP3 H1 3022 11.284 8.398 8.592 1.9650 -0.1551 1.0831 +63805TIP3 H2 3023 11.181 8.474 8.672 0.5081 -1.2406 0.3007 +63806TIP3 OH2 3024 1.539 5.149 13.209 -0.4961 -0.0557 -0.3069 +63806TIP3 H1 3025 1.600 5.175 13.140 -0.6161 -1.8505 -1.1498 +63806TIP3 H2 3026 1.470 5.215 13.207 -0.0566 0.3838 -1.3155 +63807TIP3 OH2 3027 5.328 8.360 6.599 0.5907 0.1817 -0.1922 +63807TIP3 H1 3028 5.400 8.423 6.605 -1.3880 2.5943 0.3346 +63807TIP3 H2 3029 5.327 8.316 6.684 0.8178 0.9167 0.2029 +63808TIP3 OH2 3030 5.440 3.432 7.470 0.1743 0.1329 0.0655 +63808TIP3 H1 3031 5.388 3.369 7.420 0.6833 0.7452 -1.2964 +63808TIP3 H2 3032 5.456 3.389 7.554 -1.2840 -0.6501 -0.0282 +63809TIP3 OH2 3033 0.505 9.889 7.571 0.5292 -0.1933 -0.6883 +63809TIP3 H1 3034 0.576 9.839 7.611 0.3327 0.0217 -0.0509 +63809TIP3 H2 3035 0.507 9.865 7.479 0.9961 -0.7027 -0.5492 +63810TIP3 OH2 3036 4.513 10.392 10.198 0.2711 0.5743 -0.4911 +63810TIP3 H1 3037 4.535 10.421 10.287 -0.1025 0.1624 -0.2610 +63810TIP3 H2 3038 4.549 10.303 10.193 -0.1015 0.4276 -0.5957 +63811TIP3 OH2 3039 7.050 7.859 11.962 0.1794 0.4257 0.0309 +63811TIP3 H1 3040 6.973 7.872 11.906 1.1521 -0.8803 -1.7014 +63811TIP3 H2 3041 7.124 7.856 11.901 1.2747 -1.3370 1.3563 +63812TIP3 OH2 3042 1.321 3.112 9.686 -0.0927 0.2871 0.3853 +63812TIP3 H1 3043 1.229 3.084 9.690 -0.2138 0.4765 -0.6082 +63812TIP3 H2 3044 1.316 3.208 9.686 -0.0535 0.3311 -1.6892 +63813TIP3 OH2 3045 7.293 10.090 8.373 0.1699 -0.0753 -0.1969 +63813TIP3 H1 3046 7.270 10.180 8.350 0.1428 0.3165 1.2652 +63813TIP3 H2 3047 7.358 10.065 8.308 1.0801 1.4397 0.0855 +63814TIP3 OH2 3048 4.711 8.220 13.802 -0.1595 0.7450 0.1894 +63814TIP3 H1 3049 4.658 8.202 13.880 -0.5021 -1.2265 -0.4419 +63814TIP3 H2 3050 4.797 8.244 13.836 -0.3694 0.1238 1.1817 +63815TIP3 OH2 3051 8.354 9.417 12.967 0.3950 0.0246 -0.4072 +63815TIP3 H1 3052 8.374 9.363 13.045 0.4380 -1.3399 -1.3274 +63815TIP3 H2 3053 8.259 9.426 12.968 0.1150 -2.1000 -1.4767 +63816TIP3 OH2 3054 8.136 9.255 12.605 -0.1377 0.5609 0.7796 +63816TIP3 H1 3055 8.205 9.253 12.672 -0.9288 -1.0770 1.6010 +63816TIP3 H2 3056 8.140 9.169 12.564 -0.3076 1.2144 -0.6587 +63817TIP3 OH2 3057 0.806 5.843 12.444 -0.0288 0.5001 0.1750 +63817TIP3 H1 3058 0.713 5.842 12.463 -0.2180 1.4433 -0.6574 +63817TIP3 H2 3059 0.843 5.777 12.504 -1.1796 0.2748 0.6648 +63818TIP3 OH2 3060 2.744 5.543 12.036 -0.9447 -0.3996 0.3509 +63818TIP3 H1 3061 2.817 5.518 11.980 -0.2211 1.9758 0.1072 +63818TIP3 H2 3062 2.786 5.570 12.118 -1.6068 0.1344 0.5234 +63819TIP3 OH2 3063 10.201 2.737 13.340 -0.1025 0.1188 0.0801 +63819TIP3 H1 3064 10.264 2.671 13.311 1.3186 0.2993 2.5168 +63819TIP3 H2 3065 10.255 2.810 13.370 -1.5620 1.1447 0.2952 +63820TIP3 OH2 3066 11.040 11.500 7.736 -0.3232 -0.5762 0.3322 +63820TIP3 H1 3067 11.066 11.438 7.668 -0.5221 0.1212 -0.3929 +63820TIP3 H2 3068 11.056 11.586 7.697 -0.6072 -0.1639 1.1057 +63821TIP3 OH2 3069 2.370 3.636 12.443 -0.0247 0.4023 0.1981 +63821TIP3 H1 3070 2.444 3.692 12.422 0.1817 0.2175 0.4294 +63821TIP3 H2 3071 2.298 3.670 12.389 0.3168 0.3624 -0.2892 +63822TIP3 OH2 3072 3.425 9.730 9.908 0.5879 -0.1638 -0.0474 +63822TIP3 H1 3073 3.442 9.641 9.876 2.6872 -0.6355 2.0514 +63822TIP3 H2 3074 3.441 9.724 10.002 1.3910 2.5859 0.0690 +63823TIP3 OH2 3075 6.415 3.391 13.660 -0.4079 0.2596 0.1539 +63823TIP3 H1 3076 6.432 3.444 13.737 1.6809 1.4327 -1.0024 +63823TIP3 H2 3077 6.329 3.419 13.629 -0.1826 1.5844 0.6817 +63824TIP3 OH2 3078 1.398 3.345 13.883 0.1990 0.1456 -0.8338 +63824TIP3 H1 3079 1.426 3.409 13.817 -1.2980 1.1256 -0.5660 +63824TIP3 H2 3080 1.335 3.289 13.837 2.0744 -1.7192 -1.2890 +63825TIP3 OH2 3081 5.265 3.831 8.708 -0.6659 0.3238 -0.1573 +63825TIP3 H1 3082 5.360 3.834 8.703 -0.6165 1.1382 0.9449 +63825TIP3 H2 3083 5.246 3.826 8.801 -1.6857 -1.3934 -0.4090 +63826TIP3 OH2 3084 7.511 4.200 14.500 -0.0967 0.0745 -0.1723 +63826TIP3 H1 3085 7.421 4.172 14.487 -0.5007 0.8744 0.7723 +63826TIP3 H2 3086 7.531 4.253 14.423 -0.6524 0.4012 -0.0980 +63827TIP3 OH2 3087 0.039 0.796 9.479 0.0347 -0.3310 0.1383 +63827TIP3 H1 3088 0.087 0.780 9.560 0.9131 -0.0237 -0.3134 +63827TIP3 H2 3089 0.076 0.733 9.417 -0.3434 -0.2822 -0.1412 +63828TIP3 OH2 3090 7.812 4.838 10.397 0.1952 0.5839 -0.4002 +63828TIP3 H1 3091 7.776 4.819 10.311 -3.2609 0.4538 0.8996 +63828TIP3 H2 3092 7.818 4.933 10.401 -0.2413 0.6239 -0.6064 +63829TIP3 OH2 3093 4.653 4.242 8.885 -0.3193 -0.1585 0.0178 +63829TIP3 H1 3094 4.586 4.305 8.858 -0.7670 0.0949 1.6178 +63829TIP3 H2 3095 4.606 4.177 8.937 0.3612 -1.0979 -0.5108 +63830TIP3 OH2 3096 2.960 5.229 11.923 -0.2290 -0.1669 -0.0712 +63830TIP3 H1 3097 3.012 5.218 12.003 1.0646 -2.1531 -1.1015 +63830TIP3 H2 3098 2.890 5.164 11.931 -0.7623 0.4098 -0.0490 +63831TIP3 OH2 3099 6.058 -0.010 15.439 0.0882 -0.4810 0.2911 +63831TIP3 H1 3100 6.104 -0.027 15.357 -0.6905 -0.9913 -0.0546 +63831TIP3 H2 3101 6.071 0.084 15.455 0.4563 -0.4300 -0.2799 +63832TIP3 OH2 3102 8.523 6.845 7.989 0.1347 0.4233 0.1972 +63832TIP3 H1 3103 8.584 6.791 7.940 0.4305 -1.4621 2.4625 +63832TIP3 H2 3104 8.438 6.829 7.949 0.4032 -0.8711 0.1194 +63833TIP3 OH2 3105 3.811 4.004 12.223 -0.7017 -0.3693 0.1781 +63833TIP3 H1 3106 3.726 3.970 12.195 -0.3237 -0.8783 -0.3790 +63833TIP3 H2 3107 3.856 3.928 12.261 -0.0275 -0.4025 -0.6507 +63834TIP3 OH2 3108 5.117 6.618 11.569 -0.0866 -0.3388 -0.3596 +63834TIP3 H1 3109 5.022 6.608 11.575 -0.2343 0.8718 -0.4076 +63834TIP3 H2 3110 5.138 6.601 11.477 -0.4485 0.7481 -0.6533 +63835TIP3 OH2 3111 9.166 9.311 9.412 0.2106 0.2038 0.3529 +63835TIP3 H1 3112 9.237 9.345 9.359 0.3654 -1.9681 -0.9054 +63835TIP3 H2 3113 9.119 9.250 9.355 -1.5092 0.1198 1.7522 +63836TIP3 OH2 3114 0.304 6.717 8.174 0.2880 0.3454 -0.0723 +63836TIP3 H1 3115 0.317 6.758 8.260 1.4041 0.3486 -0.2348 +63836TIP3 H2 3116 0.232 6.655 8.189 -0.7875 1.6462 0.4000 +63837TIP3 OH2 3117 11.188 7.046 8.949 -0.2172 0.5892 -0.4210 +63837TIP3 H1 3118 11.233 7.045 9.033 -1.1996 0.2228 0.1112 +63837TIP3 H2 3119 11.099 7.077 8.969 -1.3769 -2.1974 -0.8283 +63838TIP3 OH2 3120 4.391 1.433 11.183 0.2038 -0.3934 0.3954 +63838TIP3 H1 3121 4.425 1.348 11.154 -0.7894 -0.0535 -2.0206 +63838TIP3 H2 3122 4.451 1.497 11.145 -0.5069 0.0553 0.0092 +63839TIP3 OH2 3123 6.197 8.566 10.548 0.0946 0.2093 0.3800 +63839TIP3 H1 3124 6.188 8.472 10.561 3.7346 -0.0700 2.1674 +63839TIP3 H2 3125 6.254 8.574 10.471 -2.6996 1.1714 -1.7404 +63840TIP3 OH2 3126 6.030 10.888 14.527 0.2548 -0.0623 0.3863 +63840TIP3 H1 3127 6.102 10.841 14.570 0.5607 1.5091 1.6856 +63840TIP3 H2 3128 5.952 10.863 14.576 0.0121 -1.0777 -0.4716 +63841TIP3 OH2 3129 4.643 3.989 15.004 0.5432 0.1346 -0.5659 +63841TIP3 H1 3130 4.589 4.065 15.025 1.0060 1.1816 -2.8855 +63841TIP3 H2 3131 4.625 3.971 14.912 0.8507 -2.2889 -0.2347 +63842TIP3 OH2 3132 7.958 2.171 7.931 -0.0773 -0.0200 -0.4655 +63842TIP3 H1 3133 7.865 2.147 7.925 -0.4812 1.3195 0.0275 +63842TIP3 H2 3134 8.005 2.089 7.919 -1.2522 -0.4268 -2.9269 +63843TIP3 OH2 3135 8.221 1.521 8.076 -0.0911 -0.0040 -0.1375 +63843TIP3 H1 3136 8.297 1.463 8.069 0.3654 0.6634 -0.9230 +63843TIP3 H2 3137 8.154 1.478 8.023 -0.1055 -0.3514 0.1581 +63844TIP3 OH2 3138 9.657 4.360 11.419 0.0196 0.0132 -0.1087 +63844TIP3 H1 3139 9.562 4.363 11.417 -0.0598 -0.6577 1.2501 +63844TIP3 H2 3140 9.684 4.362 11.327 -1.3877 -2.1889 -0.6292 +63845TIP3 OH2 3141 8.602 7.843 11.417 0.4275 -0.3617 0.3424 +63845TIP3 H1 3142 8.606 7.882 11.505 3.9835 1.2511 -0.3161 +63845TIP3 H2 3143 8.574 7.915 11.361 -1.3410 -1.2494 0.0355 +63846TIP3 OH2 3144 4.588 10.276 15.614 0.0738 0.5067 0.4064 +63846TIP3 H1 3145 4.589 10.356 15.666 -1.8566 1.3468 -0.7485 +63846TIP3 H2 3146 4.679 10.264 15.587 0.9662 0.5563 3.1049 +63847TIP3 OH2 3147 6.562 6.798 13.845 0.1506 -0.4300 -0.1864 +63847TIP3 H1 3148 6.495 6.729 13.850 -0.7488 0.4514 0.1015 +63847TIP3 H2 3149 6.514 6.879 13.858 1.3329 0.2008 0.3586 +63848TIP3 OH2 3150 2.737 11.094 14.164 -0.4541 -0.5283 -0.4277 +63848TIP3 H1 3151 2.784 11.035 14.221 -0.2293 0.0991 0.0474 +63848TIP3 H2 3152 2.803 11.129 14.105 -0.8228 -1.8477 -1.6999 +63849TIP3 OH2 3153 11.618 6.446 10.148 0.0599 -0.3921 0.4427 +63849TIP3 H1 3154 11.666 6.528 10.159 -0.2221 0.1425 -1.8658 +63849TIP3 H2 3155 11.685 6.381 10.129 0.0904 -0.0533 -0.7219 +63850TIP3 OH2 3156 6.924 9.796 10.084 0.2243 -0.1927 -0.0210 +63850TIP3 H1 3157 7.011 9.794 10.124 0.3265 1.5518 -0.0488 +63850TIP3 H2 3158 6.872 9.733 10.135 1.2256 -0.4666 0.6865 +63851TIP3 OH2 3159 4.156 9.839 11.684 -0.5070 0.1081 -0.4858 +63851TIP3 H1 3160 4.241 9.849 11.726 0.3675 0.5944 -2.2587 +63851TIP3 H2 3161 4.097 9.897 11.733 0.0405 -0.5974 1.0528 +63852TIP3 OH2 3162 6.021 9.782 10.128 -0.4119 0.1348 0.4557 +63852TIP3 H1 3163 6.090 9.739 10.077 1.1582 1.5062 1.3231 +63852TIP3 H2 3164 6.041 9.875 10.121 -1.8822 0.5249 1.1835 +63853TIP3 OH2 3165 0.690 9.323 11.109 0.5067 0.4540 0.0548 +63853TIP3 H1 3166 0.738 9.277 11.040 0.6803 0.7803 -0.0431 +63853TIP3 H2 3167 0.618 9.366 11.064 0.0739 -0.0917 0.2139 +63854TIP3 OH2 3168 6.432 4.336 10.425 -0.2111 -0.0034 0.0629 +63854TIP3 H1 3169 6.400 4.255 10.385 0.9890 0.4220 -1.9115 +63854TIP3 H2 3170 6.527 4.325 10.429 -0.1134 0.9595 0.5722 +63855TIP3 OH2 3171 5.717 0.999 8.188 -0.4816 -0.1145 -0.2736 +63855TIP3 H1 3172 5.666 1.032 8.114 -1.4508 0.4442 0.6168 +63855TIP3 H2 3173 5.691 1.055 8.261 0.6333 -0.5072 0.4428 +63856TIP3 OH2 3174 9.770 4.143 10.603 0.5505 -1.0850 -0.6424 +63856TIP3 H1 3175 9.698 4.165 10.543 0.5721 -1.2003 -0.7098 +63856TIP3 H2 3176 9.767 4.212 10.670 1.0556 -0.4818 -1.2319 +63857TIP3 OH2 3177 11.529 8.033 11.346 -0.2724 0.2062 0.6602 +63857TIP3 H1 3178 11.473 8.105 11.316 -0.8031 0.1484 1.4910 +63857TIP3 H2 3179 11.592 8.075 11.405 0.8746 0.3474 -0.6164 +63858TIP3 OH2 3180 7.643 3.436 13.426 -0.3571 -0.1636 0.4432 +63858TIP3 H1 3181 7.610 3.346 13.425 0.7179 -0.5933 -1.1062 +63858TIP3 H2 3182 7.604 3.477 13.349 1.5549 -0.3004 -0.6768 +63859TIP3 OH2 3183 11.064 5.812 8.297 0.0109 0.0541 0.0786 +63859TIP3 H1 3184 11.019 5.729 8.313 -0.1042 -0.1168 -1.0066 +63859TIP3 H2 3185 11.144 5.787 8.250 0.3381 0.5046 0.3839 +63860TIP3 OH2 3186 5.917 7.260 7.515 0.4552 -0.2715 0.5909 +63860TIP3 H1 3187 5.896 7.294 7.428 -1.8489 1.0158 1.5684 +63860TIP3 H2 3188 5.878 7.172 7.515 0.9419 -0.4900 0.1421 +63861TIP3 OH2 3189 0.387 6.042 8.482 -0.2304 -0.6538 -0.4604 +63861TIP3 H1 3190 0.482 6.028 8.482 0.1018 1.2471 -0.9242 +63861TIP3 H2 3191 0.357 5.999 8.402 0.1644 -1.6066 -0.1124 +63862TIP3 OH2 3192 10.582 11.516 12.922 0.4055 -0.0250 0.2686 +63862TIP3 H1 3193 10.616 11.498 12.834 -0.0958 0.4199 -0.0267 +63862TIP3 H2 3194 10.499 11.470 12.925 0.0292 0.6334 0.2009 +63863TIP3 OH2 3195 10.804 7.601 11.709 -0.5099 -0.4159 -0.1960 +63863TIP3 H1 3196 10.754 7.618 11.789 0.7013 2.3580 0.0965 +63863TIP3 H2 3197 10.874 7.541 11.738 0.0070 0.6695 0.9034 +63864TIP3 OH2 3198 8.578 10.579 10.178 -0.0700 -0.0398 0.0850 +63864TIP3 H1 3199 8.532 10.635 10.240 1.5690 -0.0601 1.4092 +63864TIP3 H2 3200 8.622 10.513 10.233 -0.9006 -1.8610 -1.3320 +63865TIP3 OH2 3201 5.138 3.558 10.599 -0.3540 -0.0524 -0.4915 +63865TIP3 H1 3202 5.151 3.653 10.602 -0.5980 -0.0223 -0.3105 +63865TIP3 H2 3203 5.046 3.547 10.576 -0.2449 -0.2497 -0.8342 +63866TIP3 OH2 3204 11.398 3.280 13.268 -0.0531 -0.5134 -0.3760 +63866TIP3 H1 3205 11.322 3.338 13.259 -0.8142 -1.4288 -0.1254 +63866TIP3 H2 3206 11.396 3.252 13.359 1.8609 1.0844 0.2188 +63867TIP3 OH2 3207 7.782 7.114 8.766 -0.3535 0.5807 0.0303 +63867TIP3 H1 3208 7.850 7.154 8.821 1.1357 -0.4282 -0.9689 +63867TIP3 H2 3209 7.713 7.089 8.827 1.8401 -1.7908 1.7712 +63868TIP3 OH2 3210 7.324 4.188 13.947 -0.4285 0.0269 -0.3404 +63868TIP3 H1 3211 7.301 4.101 13.914 -0.9091 -0.2773 0.7512 +63868TIP3 H2 3212 7.283 4.193 14.033 1.0769 0.6537 0.3797 +63869TIP3 OH2 3213 0.990 0.682 11.876 -0.4591 -0.2780 0.4015 +63869TIP3 H1 3214 1.010 0.723 11.792 1.8636 0.4620 1.2523 +63869TIP3 H2 3215 1.058 0.616 11.887 -0.2670 0.1582 2.0543 +63870TIP3 OH2 3216 9.708 2.009 13.839 -0.2546 0.2899 -0.0874 +63870TIP3 H1 3217 9.743 2.081 13.891 2.0605 -0.0606 -1.0117 +63870TIP3 H2 3218 9.705 2.043 13.749 -2.1679 0.2116 -0.0897 +63871TIP3 OH2 3219 3.963 1.029 14.084 0.0479 0.1213 0.0141 +63871TIP3 H1 3220 4.032 0.964 14.074 1.7888 1.6753 1.3545 +63871TIP3 H2 3221 3.909 0.997 14.156 1.9015 0.9107 1.8437 +63872TIP3 OH2 3222 11.033 7.984 8.862 0.2267 0.0946 -0.0816 +63872TIP3 H1 3223 11.117 7.958 8.824 1.0106 1.4768 0.6268 +63872TIP3 H2 3224 11.021 7.923 8.935 2.2046 1.7372 1.7611 +63873TIP3 OH2 3225 7.559 4.636 13.161 0.3272 -0.9758 0.2836 +63873TIP3 H1 3226 7.519 4.636 13.075 0.2885 -0.1204 0.2932 +63873TIP3 H2 3227 7.490 4.605 13.220 -1.2138 2.6726 0.6625 +63874TIP3 OH2 3228 1.847 8.259 12.057 -0.2141 -0.0393 0.0727 +63874TIP3 H1 3229 1.770 8.291 12.105 0.2777 1.9029 -0.3326 +63874TIP3 H2 3230 1.921 8.283 12.113 0.1447 -1.5312 0.2678 +63875TIP3 OH2 3231 2.717 8.675 13.228 0.1934 0.2537 -0.1357 +63875TIP3 H1 3232 2.642 8.668 13.169 0.5823 0.9397 -0.7158 +63875TIP3 H2 3233 2.714 8.594 13.279 0.2400 -0.6819 -1.5466 +63876TIP3 OH2 3234 0.119 7.271 13.060 -0.2206 0.3485 -0.4555 +63876TIP3 H1 3235 0.177 7.338 13.098 2.4053 -1.4906 -0.9035 +63876TIP3 H2 3236 0.127 7.196 13.119 -3.0477 0.3347 0.0087 +63877TIP3 OH2 3237 2.306 3.461 13.209 0.1411 -0.0213 0.1671 +63877TIP3 H1 3238 2.361 3.533 13.178 -0.7339 1.4470 1.7694 +63877TIP3 H2 3239 2.216 3.494 13.199 -0.4941 -2.1550 -1.9299 +63878TIP3 OH2 3240 2.002 1.583 9.336 0.3112 0.0555 0.4199 +63878TIP3 H1 3241 2.065 1.631 9.282 -1.4373 2.3368 0.2956 +63878TIP3 H2 3242 2.052 1.559 9.415 1.2048 2.3324 0.6080 +63879TIP3 OH2 3243 8.831 9.067 14.759 0.2977 -0.1386 -0.1752 +63879TIP3 H1 3244 8.814 9.026 14.844 0.6798 0.6914 0.3157 +63879TIP3 H2 3245 8.920 9.042 14.737 0.1659 -0.4331 -0.3825 +63880TIP3 OH2 3246 9.096 10.691 12.736 0.2539 -0.0993 -0.6940 +63880TIP3 H1 3247 9.062 10.602 12.724 -0.1225 0.1037 -1.1541 +63880TIP3 H2 3248 9.190 10.683 12.722 0.2889 -0.5160 -0.2402 +63881TIP3 OH2 3249 2.536 8.993 8.617 0.3879 0.0487 -0.0861 +63881TIP3 H1 3250 2.461 9.011 8.561 0.8570 1.7441 -0.2416 +63881TIP3 H2 3251 2.579 8.918 8.576 0.0493 0.4929 -1.3093 +63882TIP3 OH2 3252 8.539 4.803 12.922 -0.1914 0.1229 0.1580 +63882TIP3 H1 3253 8.627 4.837 12.904 -0.3806 0.3975 -0.2798 +63882TIP3 H2 3254 8.553 4.730 12.981 0.3121 0.3332 0.3060 +63883TIP3 OH2 3255 4.062 9.999 10.654 0.3327 -0.8699 0.7094 +63883TIP3 H1 3256 4.153 9.992 10.683 -0.1102 -2.3035 1.8184 +63883TIP3 H2 3257 4.030 10.079 10.696 0.2830 -1.8650 2.6622 +63884TIP3 OH2 3258 2.626 6.480 13.804 -0.6308 0.1453 0.0365 +63884TIP3 H1 3259 2.548 6.486 13.750 -0.6026 -0.0973 -0.0326 +63884TIP3 H2 3260 2.593 6.480 13.894 -0.7209 -0.0874 0.0048 +63885TIP3 OH2 3261 5.608 3.914 11.749 0.3082 0.6591 0.2991 +63885TIP3 H1 3262 5.685 3.862 11.724 0.9345 0.7093 2.0105 +63885TIP3 H2 3263 5.624 4.000 11.710 2.2119 1.3195 2.3234 +63886TIP3 OH2 3264 2.879 6.888 8.626 -0.0393 0.1437 -0.2963 +63886TIP3 H1 3265 2.818 6.959 8.607 -0.2927 0.0412 0.1103 +63886TIP3 H2 3266 2.962 6.932 8.645 -0.1467 0.3195 -0.2300 +63887TIP3 OH2 3267 0.080 5.336 12.717 0.0457 -0.4075 -0.1143 +63887TIP3 H1 3268 0.110 5.280 12.646 0.6356 1.8646 -1.7430 +63887TIP3 H2 3269 -0.001 5.374 12.684 -0.3863 -0.3327 0.9988 +63888TIP3 OH2 3270 10.629 7.750 10.516 0.1206 0.2814 -0.0998 +63888TIP3 H1 3271 10.586 7.748 10.601 2.5527 -2.6416 1.2818 +63888TIP3 H2 3272 10.567 7.708 10.457 -1.0648 1.1199 0.5001 +63889TIP3 OH2 3273 9.190 5.565 14.571 0.0628 -0.4730 -0.0450 +63889TIP3 H1 3274 9.152 5.477 14.565 -0.8958 0.0225 -2.8027 +63889TIP3 H2 3275 9.119 5.620 14.604 0.0210 -0.4203 -0.2194 +63890TIP3 OH2 3276 4.174 11.212 11.123 -0.0274 0.1749 0.4790 +63890TIP3 H1 3277 4.160 11.302 11.152 1.8654 1.0255 -1.0136 +63890TIP3 H2 3278 4.238 11.220 11.052 -2.5724 -1.9693 -2.2823 +63891TIP3 OH2 3279 2.177 2.435 12.548 0.5297 -0.0557 -0.2515 +63891TIP3 H1 3280 2.126 2.385 12.611 1.8742 0.5461 1.4048 +63891TIP3 H2 3281 2.268 2.420 12.573 1.2089 -0.6743 -2.7645 +63892TIP3 OH2 3282 1.548 0.160 13.850 0.3808 -1.0017 -0.3314 +63892TIP3 H1 3283 1.470 0.179 13.798 0.5248 1.4795 0.2397 +63892TIP3 H2 3284 1.606 0.235 13.834 1.2857 -1.1862 1.7794 +63893TIP3 OH2 3285 3.487 2.310 9.461 0.2238 0.5349 0.0405 +63893TIP3 H1 3286 3.413 2.309 9.401 -0.6507 -0.5153 1.0816 +63893TIP3 H2 3287 3.505 2.217 9.478 0.2243 0.7993 1.6305 +63894TIP3 OH2 3288 3.319 1.487 10.350 0.1133 -0.5219 -0.5641 +63894TIP3 H1 3289 3.365 1.452 10.425 -1.7209 -0.4902 0.6358 +63894TIP3 H2 3290 3.258 1.551 10.387 0.5261 0.9662 -2.2856 +63895TIP3 OH2 3291 5.425 3.879 14.376 0.0581 0.1299 -0.4460 +63895TIP3 H1 3292 5.424 3.811 14.442 -1.1760 0.1801 -0.3881 +63895TIP3 H2 3293 5.508 3.924 14.389 -0.4142 0.5365 1.4882 +63896TIP3 OH2 3294 3.844 9.471 10.779 -0.0410 0.0052 -0.2597 +63896TIP3 H1 3295 3.939 9.459 10.785 0.0001 0.0115 -0.8236 +63896TIP3 H2 3296 3.811 9.452 10.867 0.1251 -3.1755 -0.7723 +63897TIP3 OH2 3297 1.417 10.935 9.281 0.6298 0.1166 0.1426 +63897TIP3 H1 3298 1.392 10.864 9.340 0.8898 0.0151 0.1322 +63897TIP3 H2 3299 1.344 10.996 9.284 0.0382 -0.5464 -0.4657 +63898TIP3 OH2 3300 4.350 7.889 8.991 -0.2308 -0.0846 0.6058 +63898TIP3 H1 3301 4.433 7.856 8.955 1.0243 2.0783 1.3435 +63898TIP3 H2 3302 4.349 7.857 9.082 -0.8082 -1.0485 0.2866 +63899TIP3 OH2 3303 8.823 7.766 13.275 0.1093 -0.5426 -0.1316 +63899TIP3 H1 3304 8.813 7.763 13.371 0.5734 0.5253 -0.0335 +63899TIP3 H2 3305 8.887 7.836 13.260 -0.7419 0.0125 -1.2779 +63900TIP3 OH2 3306 6.599 8.838 11.456 0.7490 0.2595 0.1984 +63900TIP3 H1 3307 6.529 8.900 11.474 2.7348 2.2320 1.7447 +63900TIP3 H2 3308 6.634 8.865 11.371 0.5883 0.2322 0.1239 +63901TIP3 OH2 3309 1.127 0.841 15.012 -0.1497 -0.1190 0.3907 +63901TIP3 H1 3310 1.042 0.882 15.027 -0.6441 -0.9048 -0.1868 +63901TIP3 H2 3311 1.184 0.914 14.989 -0.7963 0.3575 0.2513 +63902TIP3 OH2 3312 4.437 4.432 8.837 -0.7645 0.9698 0.1415 +63902TIP3 H1 3313 4.441 4.422 8.742 -2.0788 0.9184 0.0712 +63902TIP3 H2 3314 4.344 4.435 8.857 -0.5199 0.1352 1.5282 +63903TIP3 OH2 3315 1.121 4.245 9.828 0.0916 0.4641 -0.4534 +63903TIP3 H1 3316 1.151 4.314 9.769 -1.1323 1.1199 -0.3362 +63903TIP3 H2 3317 1.027 4.238 9.812 -0.3297 0.8420 1.5671 +63904TIP3 OH2 3318 2.109 5.980 9.599 -0.3446 0.3099 0.3236 +63904TIP3 H1 3319 2.023 5.991 9.640 -1.2993 1.2260 -1.7830 +63904TIP3 H2 3320 2.131 5.889 9.614 -1.6087 0.0964 1.0493 +63905TIP3 OH2 3321 6.643 2.272 12.568 0.1251 -0.2959 0.4408 +63905TIP3 H1 3322 6.673 2.293 12.479 0.8163 2.1795 1.1857 +63905TIP3 H2 3323 6.715 2.298 12.625 -1.1352 0.1827 1.8747 +63906TIP3 OH2 3324 0.133 9.452 11.073 0.3592 0.2697 -0.4809 +63906TIP3 H1 3325 0.136 9.543 11.043 2.1812 0.6034 0.5309 +63906TIP3 H2 3326 0.114 9.458 11.167 -1.7710 -0.5577 -0.8007 +63907TIP3 OH2 3327 0.068 2.965 13.924 -0.0463 -0.2033 -0.1353 +63907TIP3 H1 3328 0.011 2.988 13.850 -0.2392 -2.3548 -0.7291 +63907TIP3 H2 3329 0.049 2.872 13.941 1.3662 -0.2582 1.3987 +63908TIP3 OH2 3330 9.646 10.831 12.974 0.3403 0.5656 0.7264 +63908TIP3 H1 3331 9.616 10.759 13.029 0.3118 1.9735 2.6632 +63908TIP3 H2 3332 9.700 10.885 13.033 0.4874 2.0412 -0.6853 +63909TIP3 OH2 3333 2.312 8.644 12.313 0.1690 -0.2361 0.0163 +63909TIP3 H1 3334 2.316 8.639 12.217 1.0708 0.5180 -0.0018 +63909TIP3 H2 3335 2.220 8.658 12.333 -0.0182 -0.3360 -0.7493 +63910TIP3 OH2 3336 6.175 8.507 11.954 -0.2378 0.1256 0.4880 +63910TIP3 H1 3337 6.122 8.484 12.030 1.7396 -0.3184 1.8166 +63910TIP3 H2 3338 6.255 8.546 11.992 0.5676 0.3950 -1.3795 +63911TIP3 OH2 3339 10.066 6.578 11.788 0.3342 -0.1240 0.0729 +63911TIP3 H1 3340 10.088 6.564 11.880 0.0408 1.1660 0.3490 +63911TIP3 H2 3341 9.973 6.557 11.782 0.0805 0.9060 0.3208 +63912TIP3 OH2 3342 1.677 0.458 11.702 -0.1212 -0.3729 -0.1590 +63912TIP3 H1 3343 1.634 0.542 11.690 0.4802 0.0336 0.4394 +63912TIP3 H2 3344 1.693 0.426 11.613 -1.6232 -0.5292 -0.3916 +63913TIP3 OH2 3345 7.843 5.140 10.399 -0.3098 -0.2159 -0.3814 +63913TIP3 H1 3346 7.883 5.118 10.483 1.1481 0.0899 -0.9629 +63913TIP3 H2 3347 7.749 5.143 10.417 -0.2864 -2.8636 0.6216 +63914TIP3 OH2 3348 3.754 10.252 15.298 0.0092 0.2609 -0.1708 +63914TIP3 H1 3349 3.775 10.309 15.224 3.4669 1.0202 1.1730 +63914TIP3 H2 3350 3.756 10.164 15.262 0.3834 0.6991 -1.2506 +63915TIP3 OH2 3351 11.416 4.603 13.667 -0.6070 0.7993 -0.7984 +63915TIP3 H1 3352 11.494 4.598 13.612 -0.4695 -0.5648 -0.5009 +63915TIP3 H2 3353 11.442 4.562 13.750 -1.5707 0.5423 -0.6118 +63916TIP3 OH2 3354 2.497 10.425 10.143 -0.5356 -0.4435 -0.3960 +63916TIP3 H1 3355 2.496 10.476 10.062 -0.9360 2.8713 1.5067 +63916TIP3 H2 3356 2.588 10.398 10.154 0.1795 1.7578 -0.4875 +63917TIP3 OH2 3357 10.194 0.385 14.990 0.3697 0.3211 -0.1672 +63917TIP3 H1 3358 10.181 0.474 15.023 0.2356 0.4295 -0.5112 +63917TIP3 H2 3359 10.111 0.341 15.006 -0.0008 0.6322 -1.1623 +63918TIP3 OH2 3360 4.095 0.660 13.571 0.5910 1.1155 0.6908 +63918TIP3 H1 3361 4.016 0.676 13.622 -0.3426 -0.4486 -0.1619 +63918TIP3 H2 3362 4.063 0.652 13.481 1.3993 -1.4479 0.5634 +63919TIP3 OH2 3363 6.239 2.782 16.245 0.1105 0.0283 -0.8407 +63919TIP3 H1 3364 6.241 2.708 16.306 0.4301 -0.2911 -1.2369 +63919TIP3 H2 3365 6.210 2.744 16.162 -0.3481 0.4650 -0.8911 +63920TIP3 OH2 3366 9.142 6.578 11.381 -0.5661 -0.2718 0.1173 +63920TIP3 H1 3367 9.209 6.602 11.316 -0.6666 -2.0436 -0.6936 +63920TIP3 H2 3368 9.192 6.548 11.457 -0.3894 -1.7468 -0.5443 +63921TIP3 OH2 3369 3.884 8.057 15.007 0.2630 -0.5457 0.2146 +63921TIP3 H1 3370 3.836 8.034 14.927 0.4870 -1.3753 0.3130 +63921TIP3 H2 3371 3.897 8.151 15.000 -2.1274 -0.1298 0.5881 +63922TIP3 OH2 3372 10.443 0.581 9.559 -0.3755 1.0215 -0.1864 +63922TIP3 H1 3373 10.502 0.528 9.504 -0.5966 0.8831 -0.2953 +63922TIP3 H2 3374 10.443 0.667 9.517 -0.3318 0.9926 -0.2475 +63923TIP3 OH2 3375 6.584 10.218 10.627 -0.4894 -0.1814 0.2856 +63923TIP3 H1 3376 6.537 10.223 10.544 0.4695 -1.3740 -0.3763 +63923TIP3 H2 3377 6.558 10.133 10.664 0.7396 -0.6413 0.1372 +63924TIP3 OH2 3378 10.805 7.360 10.243 -0.1335 0.0561 -0.6047 +63924TIP3 H1 3379 10.896 7.390 10.249 0.3823 -1.2389 -1.5076 +63924TIP3 H2 3380 10.779 7.345 10.334 0.5649 0.4208 -0.3375 +63925TIP3 OH2 3381 7.690 7.070 13.479 0.0099 -0.1870 -0.4899 +63925TIP3 H1 3382 7.747 7.007 13.522 -0.2447 -1.7177 -2.2554 +63925TIP3 H2 3383 7.747 7.114 13.415 0.0264 0.9378 0.2657 +63926TIP3 OH2 3384 1.000 7.551 10.019 -0.0724 0.4615 0.0697 +63926TIP3 H1 3385 1.035 7.471 9.981 -1.4027 -0.2929 0.3880 +63926TIP3 H2 3386 1.078 7.601 10.044 0.7868 -0.2505 -1.0859 +63927TIP3 OH2 3387 2.544 11.652 11.957 -0.7206 0.2330 0.2104 +63927TIP3 H1 3388 2.603 11.727 11.959 -2.0744 1.3479 0.2234 +63927TIP3 H2 3389 2.527 11.633 12.049 -0.3210 -0.1427 0.2076 +63928TIP3 OH2 3390 10.210 6.358 15.124 0.0429 0.1231 -0.7182 +63928TIP3 H1 3391 10.114 6.364 15.117 0.0828 1.6438 -0.4269 +63928TIP3 H2 3392 10.227 6.364 15.218 0.3500 -2.4468 -0.5410 +63929TIP3 OH2 3393 7.368 0.123 10.138 -0.5549 0.0208 -0.1882 +63929TIP3 H1 3394 7.326 0.131 10.052 -1.2467 -0.8591 0.0513 +63929TIP3 H2 3395 7.433 0.054 10.127 -1.0801 -0.5358 0.1488 +63930TIP3 OH2 3396 0.672 3.937 13.912 0.2277 0.2667 -0.5455 +63930TIP3 H1 3397 0.733 4.010 13.924 0.6208 -0.4107 2.1530 +63930TIP3 H2 3398 0.604 3.951 13.979 0.1734 -1.6777 -0.1431 +63931TIP3 OH2 3399 3.025 9.132 12.538 0.0662 0.0831 -0.3426 +63931TIP3 H1 3400 3.073 9.062 12.583 -0.8333 0.6145 1.5625 +63931TIP3 H2 3401 3.014 9.200 12.605 -1.2916 0.9606 -1.4039 +63932TIP3 OH2 3402 8.416 8.895 8.631 -0.6597 0.3875 0.3658 +63932TIP3 H1 3403 8.455 8.980 8.652 -0.8600 0.6063 -0.1213 +63932TIP3 H2 3404 8.398 8.855 8.716 0.2265 0.4604 0.6024 +63933TIP3 OH2 3405 2.271 6.292 12.687 -1.0848 -0.2657 0.2695 +63933TIP3 H1 3406 2.202 6.355 12.670 -0.8386 -0.3099 -0.9721 +63933TIP3 H2 3407 2.315 6.280 12.603 2.9391 2.6198 1.6610 +63934TIP3 OH2 3408 1.002 3.538 11.391 0.2106 0.1391 0.7689 +63934TIP3 H1 3409 1.072 3.553 11.455 0.7622 1.6528 -0.1459 +63934TIP3 H2 3410 1.014 3.607 11.325 -0.8818 -0.8335 -0.5036 +63935TIP3 OH2 3411 4.289 7.107 11.114 -0.1069 0.3539 0.1372 +63935TIP3 H1 3412 4.228 7.034 11.105 -2.1757 1.8034 1.4622 +63935TIP3 H2 3413 4.283 7.133 11.206 2.7303 0.4649 0.3829 +63936TIP3 OH2 3414 6.714 8.201 15.481 -0.3468 0.2032 -0.4745 +63936TIP3 H1 3415 6.701 8.182 15.388 -1.8310 0.6399 -0.3870 +63936TIP3 H2 3416 6.739 8.293 15.485 -1.3027 0.4694 -0.3929 +63937TIP3 OH2 3417 4.305 2.337 11.603 0.3375 -0.6597 0.2899 +63937TIP3 H1 3418 4.237 2.401 11.587 -1.2139 -2.4349 -0.6398 +63937TIP3 H2 3419 4.386 2.388 11.604 -0.3273 0.9692 -4.1291 +63938TIP3 OH2 3420 9.418 10.080 14.588 -0.2982 -0.3289 0.0961 +63938TIP3 H1 3421 9.495 10.068 14.532 -1.1128 -0.2518 -1.0567 +63938TIP3 H2 3422 9.398 10.173 14.582 -1.1636 -0.5421 -0.5382 +63939TIP3 OH2 3423 8.050 4.722 12.603 -0.1810 -0.6458 -0.1469 +63939TIP3 H1 3424 8.088 4.634 12.605 1.7289 0.1254 1.4004 +63939TIP3 H2 3425 8.121 4.777 12.568 -0.8758 0.4523 0.1299 +63940TIP3 OH2 3426 0.430 2.628 9.845 0.3959 -0.1557 0.0190 +63940TIP3 H1 3427 0.337 2.626 9.866 0.0342 1.3416 -1.3474 +63940TIP3 H2 3428 0.473 2.604 9.928 -1.0791 2.3626 1.6459 +63941TIP3 OH2 3429 7.126 4.683 9.192 -0.0042 -0.0808 0.6948 +63941TIP3 H1 3430 7.049 4.642 9.230 -0.8315 -1.5258 -2.2596 +63941TIP3 H2 3431 7.196 4.618 9.203 0.4918 0.6454 2.0982 +63942TIP3 OH2 3432 10.344 8.433 11.656 -0.6848 -0.5591 0.1787 +63942TIP3 H1 3433 10.303 8.393 11.580 -2.5259 -0.9867 1.3370 +63942TIP3 H2 3434 10.398 8.363 11.694 0.9634 -0.0902 -1.1619 +63943TIP3 OH2 3435 2.326 6.325 8.685 0.0200 -0.1194 0.2525 +63943TIP3 H1 3436 2.402 6.375 8.654 1.1602 -0.2379 2.6460 +63943TIP3 H2 3437 2.250 6.370 8.646 1.2237 0.7084 -1.2442 +63944TIP3 OH2 3438 8.574 3.024 12.914 -0.2987 -0.2116 0.0005 +63944TIP3 H1 3439 8.628 2.973 12.853 0.1632 -0.3397 0.5092 +63944TIP3 H2 3440 8.561 2.966 12.989 -0.2620 0.2057 0.3348 +63945TIP3 OH2 3441 11.582 4.344 11.092 -0.1239 -0.4826 -0.0758 +63945TIP3 H1 3442 11.590 4.385 11.178 -1.1499 -0.9662 0.2620 +63945TIP3 H2 3443 11.511 4.281 11.102 -0.7140 -0.0633 -1.4692 +63946TIP3 OH2 3444 5.446 10.667 9.967 -0.0907 -0.7833 0.2043 +63946TIP3 H1 3445 5.416 10.624 9.887 0.2553 -0.9672 0.1726 +63946TIP3 H2 3446 5.539 10.680 9.954 0.1538 -1.6482 0.9553 +63947TIP3 OH2 3447 4.553 6.500 13.818 -0.3353 0.6730 -0.0423 +63947TIP3 H1 3448 4.551 6.444 13.740 -1.6340 0.2176 0.2875 +63947TIP3 H2 3449 4.598 6.579 13.790 -2.1022 1.1609 -1.7144 +63948TIP3 OH2 3450 7.320 10.529 10.366 -0.2913 0.1677 -0.0400 +63948TIP3 H1 3451 7.412 10.553 10.371 -0.1223 -0.5113 0.2442 +63948TIP3 H2 3452 7.312 10.452 10.422 -0.6580 -0.9111 -1.5084 +63949TIP3 OH2 3453 1.339 5.402 9.101 -0.1071 0.5394 -0.4177 +63949TIP3 H1 3454 1.367 5.345 9.029 -0.7796 -0.3598 0.0100 +63949TIP3 H2 3455 1.405 5.388 9.169 -1.9112 -2.2295 0.9171 +63950TIP3 OH2 3456 8.143 0.747 8.385 0.3079 -0.6975 0.2298 +63950TIP3 H1 3457 8.204 0.802 8.434 0.5345 -0.6788 -0.0717 +63950TIP3 H2 3458 8.060 0.794 8.389 0.3754 -0.5933 0.4201 +63951TIP3 OH2 3459 5.281 10.962 13.162 0.0917 -0.1422 -1.0937 +63951TIP3 H1 3460 5.253 11.021 13.232 -1.3099 0.0278 -1.7551 +63951TIP3 H2 3461 5.265 10.874 13.197 -0.0226 -0.0708 -0.9677 +63952TIP3 OH2 3462 3.262 0.099 12.594 0.3409 -0.0905 -0.2684 +63952TIP3 H1 3463 3.166 0.104 12.593 0.3861 1.2863 0.0293 +63952TIP3 H2 3464 3.287 0.104 12.502 0.1566 0.6022 -0.2839 +63953TIP3 OH2 3465 8.001 7.290 13.327 -0.1404 0.5596 -0.2680 +63953TIP3 H1 3466 8.026 7.202 13.301 -1.0766 -0.1128 1.0036 +63953TIP3 H2 3467 8.046 7.347 13.265 0.5079 -0.8010 -1.0905 +63954TIP3 OH2 3468 1.761 0.638 9.427 -0.0725 -0.1934 -0.0164 +63954TIP3 H1 3469 1.689 0.626 9.365 -0.1632 0.2908 -0.0027 +63954TIP3 H2 3470 1.835 0.667 9.373 -0.0004 -0.2851 0.0310 +63955TIP3 OH2 3471 10.595 6.401 9.991 -0.6573 0.6376 -0.1527 +63955TIP3 H1 3472 10.588 6.401 10.087 -0.1366 -1.3628 -0.0617 +63955TIP3 H2 3473 10.507 6.377 9.961 -1.1237 2.3438 -0.2711 +63956TIP3 OH2 3474 7.600 11.113 14.732 -0.0307 -0.0929 -0.1368 +63956TIP3 H1 3475 7.533 11.102 14.799 0.3273 0.2604 0.2864 +63956TIP3 H2 3476 7.657 11.036 14.742 -0.0155 -0.0744 -0.0746 +63957TIP3 OH2 3477 10.325 7.329 10.731 -0.3939 0.1630 0.7636 +63957TIP3 H1 3478 10.357 7.391 10.797 0.0341 0.1272 0.5915 +63957TIP3 H2 3479 10.404 7.288 10.696 -0.7270 -1.4817 1.8376 +63958TIP3 OH2 3480 0.952 3.519 11.025 0.2942 0.3942 -1.0955 +63958TIP3 H1 3481 0.958 3.584 10.956 0.0941 2.5034 0.7680 +63958TIP3 H2 3482 0.903 3.562 11.095 0.5755 -1.5953 0.4331 +63959TIP3 OH2 3483 10.775 4.810 8.789 -0.2695 -0.1551 0.0045 +63959TIP3 H1 3484 10.833 4.745 8.829 -2.8217 -0.8460 2.9848 +63959TIP3 H2 3485 10.794 4.891 8.836 -0.5083 0.0399 -0.2320 +63960TIP3 OH2 3486 10.040 7.345 12.168 -0.2066 -0.0276 0.4356 +63960TIP3 H1 3487 10.097 7.270 12.156 -2.2454 -1.2100 -3.7558 +63960TIP3 H2 3488 10.015 7.371 12.079 -4.0281 2.0443 1.8732 +63961TIP3 OH2 3489 3.349 11.511 14.222 -0.5580 0.2360 -0.8099 +63961TIP3 H1 3490 3.349 11.525 14.317 2.5117 -0.8948 -0.5318 +63961TIP3 H2 3491 3.297 11.431 14.210 -1.3854 0.6572 -0.1774 +63962TIP3 OH2 3492 3.413 5.115 9.926 0.3799 -0.2925 0.4095 +63962TIP3 H1 3493 3.465 5.154 9.996 0.1744 1.4982 -0.3760 +63962TIP3 H2 3494 3.352 5.184 9.900 0.2648 -0.9937 -1.3370 +63963TIP3 OH2 3495 0.589 10.153 10.961 -0.4218 0.1094 0.0185 +63963TIP3 H1 3496 0.647 10.228 10.977 -0.1899 0.4246 -2.0327 +63963TIP3 H2 3497 0.506 10.179 11.000 0.4960 0.0630 2.1370 +63964TIP3 OH2 3498 1.051 2.596 8.130 0.0271 0.4484 0.2671 +63964TIP3 H1 3499 1.126 2.609 8.189 0.4404 -0.4309 -0.0500 +63964TIP3 H2 3500 1.084 2.537 8.062 0.4171 3.4588 -2.3843 +63965TIP3 OH2 3501 7.207 9.553 17.117 -0.2101 -0.0842 -0.7440 +63965TIP3 H1 3502 7.247 9.619 17.175 2.8313 -1.9936 -0.4664 +63965TIP3 H2 3503 7.141 9.602 17.068 0.2187 2.6164 1.1233 +63966TIP3 OH2 3504 9.713 9.387 15.073 -0.0876 0.2990 -0.1612 +63966TIP3 H1 3505 9.686 9.296 15.085 -0.5772 0.3236 -0.9962 +63966TIP3 H2 3506 9.809 9.385 15.073 -0.0958 -0.1070 0.5815 +63967TIP3 OH2 3507 1.731 11.213 8.707 0.1389 0.3132 0.2369 +63967TIP3 H1 3508 1.798 11.145 8.713 0.9822 1.1637 1.0007 +63967TIP3 H2 3509 1.654 11.175 8.748 -1.0279 -1.9346 -3.5365 +63968TIP3 OH2 3510 8.470 1.575 7.700 -0.1259 0.2227 -0.0527 +63968TIP3 H1 3511 8.540 1.635 7.676 0.8656 -0.7115 0.4301 +63968TIP3 H2 3512 8.445 1.532 7.618 1.1030 -0.7099 0.0376 +63969TIP3 OH2 3513 3.967 1.866 12.170 -0.2083 -0.2247 0.2411 +63969TIP3 H1 3514 3.943 1.939 12.226 -0.9802 -0.6891 0.5356 +63969TIP3 H2 3515 3.896 1.860 12.106 -1.8821 -2.6302 2.1016 +63970TIP3 OH2 3516 6.535 11.660 17.574 -0.1002 0.1992 0.0205 +63970TIP3 H1 3517 6.605 11.641 17.636 0.5113 0.6937 -0.5015 +63970TIP3 H2 3518 6.578 11.661 17.489 -0.8968 -0.3199 -0.4093 +63971TIP3 OH2 3519 9.256 10.261 12.185 1.0883 0.4350 -0.1486 +63971TIP3 H1 3520 9.344 10.226 12.166 0.6058 0.0719 -1.9448 +63971TIP3 H2 3521 9.257 10.349 12.147 0.7055 0.4699 -0.0809 +63972TIP3 OH2 3522 0.899 3.606 10.387 -0.4292 -0.1746 -0.3529 +63972TIP3 H1 3523 0.942 3.567 10.464 -1.9967 -3.1616 -0.8425 +63972TIP3 H2 3524 0.812 3.629 10.418 0.1672 2.2934 -0.3325 +63973TIP3 OH2 3525 4.288 1.897 15.436 -0.1520 0.0042 0.5393 +63973TIP3 H1 3526 4.378 1.878 15.410 -0.6709 -0.2331 -1.2415 +63973TIP3 H2 3527 4.258 1.816 15.479 -0.0383 -0.5527 -0.4016 +63974TIP3 OH2 3528 6.215 2.728 12.312 0.6597 0.1491 -0.0593 +63974TIP3 H1 3529 6.140 2.668 12.309 0.7238 0.0721 -0.1579 +63974TIP3 H2 3530 6.241 2.729 12.405 0.4581 0.2752 -0.0060 +63975TIP3 OH2 3531 8.912 4.781 7.889 1.0798 0.0208 -0.1426 +63975TIP3 H1 3532 8.822 4.753 7.901 1.4686 -0.9172 0.8199 +63975TIP3 H2 3533 8.923 4.791 7.795 -0.5555 2.0241 -0.1651 +63976TIP3 OH2 3534 10.273 0.030 8.970 -0.0222 0.2099 0.3527 +63976TIP3 H1 3535 10.336 -0.028 8.928 1.4367 1.1968 1.0840 +63976TIP3 H2 3536 10.267 0.106 8.912 -0.6781 0.0550 0.2082 +63977TIP3 OH2 3537 6.766 8.608 8.064 -0.0955 0.0300 -0.4485 +63977TIP3 H1 3538 6.696 8.673 8.075 0.9807 1.2704 -0.6860 +63977TIP3 H2 3539 6.820 8.643 7.993 0.1282 -1.5024 -1.0755 +63978TIP3 OH2 3540 10.172 9.452 12.596 0.2956 -0.2627 0.2743 +63978TIP3 H1 3541 10.251 9.495 12.563 0.5749 -0.8528 0.1633 +63978TIP3 H2 3542 10.179 9.361 12.566 0.2108 -0.6503 1.3712 +63979TIP3 OH2 3543 9.745 8.295 10.398 -0.5118 -0.0200 -0.3175 +63979TIP3 H1 3544 9.726 8.295 10.492 -0.1305 -0.8569 -0.2301 +63979TIP3 H2 3545 9.694 8.368 10.363 0.7402 1.4695 0.8108 +63980TIP3 OH2 3546 10.337 4.361 11.753 0.2653 0.5672 -0.0677 +63980TIP3 H1 3547 10.382 4.425 11.809 -1.2707 1.2679 0.4115 +63980TIP3 H2 3548 10.246 4.390 11.752 -0.5395 -1.7142 0.3272 +63981TIP3 OH2 3549 7.046 6.077 9.261 0.4600 -0.3145 -0.4969 +63981TIP3 H1 3550 7.088 6.090 9.347 3.9444 0.8690 -2.1846 +63981TIP3 H2 3551 7.102 6.015 9.216 -0.9059 -0.3784 -2.2123 +63982TIP3 OH2 3552 4.665 6.983 9.542 0.4254 -0.0258 0.1690 +63982TIP3 H1 3553 4.712 6.969 9.460 -0.3290 -0.2419 -0.2282 +63982TIP3 H2 3554 4.673 6.900 9.589 0.1810 -0.1591 -0.0279 +63983TIP3 OH2 3555 7.919 7.571 15.039 -0.7880 -0.3801 -0.0608 +63983TIP3 H1 3556 8.008 7.567 15.002 -0.3434 -0.4697 0.9737 +63983TIP3 H2 3557 7.863 7.532 14.971 -0.2585 1.0043 -1.3509 +63984TIP3 OH2 3558 4.147 1.168 14.247 -0.4078 -0.3988 -0.5089 +63984TIP3 H1 3559 4.167 1.140 14.157 0.2984 -2.7855 0.3280 +63984TIP3 H2 3560 4.066 1.122 14.269 -0.2240 -0.3525 0.2952 +63985TIP3 OH2 3561 11.503 1.375 14.037 -0.1573 -0.0194 0.3510 +63985TIP3 H1 3562 11.461 1.460 14.049 1.3193 0.6192 1.2048 +63985TIP3 H2 3563 11.499 1.334 14.123 -0.9313 -0.8680 -0.0751 +63986TIP3 OH2 3564 2.793 5.037 10.422 0.6844 -0.1107 0.1807 +63986TIP3 H1 3565 2.710 4.989 10.425 0.8895 -0.5206 4.0147 +63986TIP3 H2 3566 2.855 4.976 10.382 0.1824 -1.8163 1.8738 +63987TIP3 OH2 3567 11.369 1.460 15.225 0.4916 -0.3530 -0.0707 +63987TIP3 H1 3568 11.335 1.390 15.280 -0.2925 -0.6109 -0.8374 +63987TIP3 H2 3569 11.333 1.540 15.263 3.0846 -0.0950 2.0616 +63988TIP3 OH2 3570 10.743 4.198 12.409 -0.1408 0.6710 0.0051 +63988TIP3 H1 3571 10.701 4.113 12.423 1.3667 -0.2352 -0.7429 +63988TIP3 H2 3572 10.729 4.246 12.491 -1.2584 -0.1682 0.3295 +63989TIP3 OH2 3573 3.763 11.506 14.793 -0.4855 0.0647 -0.1636 +63989TIP3 H1 3574 3.852 11.488 14.763 0.4117 -1.1277 2.8687 +63989TIP3 H2 3575 3.772 11.581 14.852 -1.2287 -0.7631 1.0638 +63990TIP3 OH2 3576 2.382 10.491 13.017 0.0047 0.0067 -0.5393 +63990TIP3 H1 3577 2.427 10.417 12.976 -0.1906 -0.8788 0.7745 +63990TIP3 H2 3578 2.414 10.568 12.970 0.1807 -0.9076 -1.9610 +63991TIP3 OH2 3579 3.376 0.444 9.153 0.2107 0.1168 -0.1847 +63991TIP3 H1 3580 3.336 0.481 9.231 -3.6272 1.3929 -2.4712 +63991TIP3 H2 3581 3.335 0.358 9.144 -0.5381 0.5787 -1.4741 +63992TIP3 OH2 3582 1.185 5.102 10.425 0.5438 0.8451 0.0781 +63992TIP3 H1 3583 1.172 5.099 10.330 0.0923 1.0494 0.1300 +63992TIP3 H2 3584 1.127 5.033 10.459 1.3910 0.1499 0.1378 +63993TIP3 OH2 3585 6.433 6.022 8.101 0.7619 0.0295 0.4176 +63993TIP3 H1 3586 6.382 6.093 8.139 0.7974 0.3094 -0.0435 +63993TIP3 H2 3587 6.482 5.985 8.174 0.7107 0.4487 0.6664 +63994TIP3 OH2 3588 1.950 0.642 9.958 -0.1773 0.2368 -0.0655 +63994TIP3 H1 3589 1.920 0.690 9.881 -0.1721 0.3517 0.0020 +63994TIP3 H2 3590 2.045 0.653 9.957 -0.2326 0.8387 0.3431 +63995TIP3 OH2 3591 6.380 10.577 16.020 -0.2467 -0.5777 0.1987 +63995TIP3 H1 3592 6.367 10.647 15.955 1.6146 -1.1398 -0.8627 +63995TIP3 H2 3593 6.388 10.623 16.103 -0.6840 0.3389 -0.2526 +63996TIP3 OH2 3594 3.777 7.181 9.997 0.1247 -0.0442 -0.1542 +63996TIP3 H1 3595 3.812 7.226 9.920 0.9771 -1.1924 -0.4572 +63996TIP3 H2 3596 3.814 7.229 10.072 0.5871 0.0952 -0.4667 +63997TIP3 OH2 3597 7.095 0.538 12.295 0.1782 -0.1207 -0.1541 +63997TIP3 H1 3598 7.141 0.593 12.359 -1.3706 0.3806 0.5784 +63997TIP3 H2 3599 7.151 0.461 12.285 0.3535 -0.3213 1.9791 +63998TIP3 OH2 3600 8.610 8.741 15.616 0.4525 -0.5749 0.0494 +63998TIP3 H1 3601 8.522 8.703 15.608 0.0670 0.3155 -0.1018 +63998TIP3 H2 3602 8.659 8.705 15.542 -0.4761 0.6818 -1.2401 +63999TIP3 OH2 3603 4.919 1.166 9.034 0.0896 0.3164 0.2287 +63999TIP3 H1 3604 4.936 1.203 9.121 -0.0334 -0.1044 0.4364 +63999TIP3 H2 3605 4.886 1.240 8.983 0.6908 0.6936 0.3759 +64000TIP3 OH2 3606 4.810 8.778 10.553 -0.0023 -0.6410 0.6188 +64000TIP3 H1 3607 4.858 8.745 10.629 -0.4273 -0.6424 0.8932 +64000TIP3 H2 3608 4.800 8.872 10.570 -2.1797 -1.0176 1.7637 +64001TIP3 OH2 3609 10.405 0.138 15.398 0.0341 -0.0508 -0.3686 +64001TIP3 H1 3610 10.464 0.111 15.469 -0.2309 0.8409 0.2075 +64001TIP3 H2 3611 10.333 0.075 15.403 -0.0718 0.1123 0.2844 +64002TIP3 OH2 3612 1.523 7.528 8.401 0.2054 0.4865 -0.6687 +64002TIP3 H1 3613 1.458 7.566 8.342 -0.4175 1.0899 0.3914 +64002TIP3 H2 3614 1.487 7.442 8.423 -1.7320 1.8967 2.1599 +64003TIP3 OH2 3615 8.009 3.217 13.835 0.2072 -0.0581 0.2894 +64003TIP3 H1 3616 8.068 3.143 13.825 0.4308 -0.0692 1.5868 +64003TIP3 H2 3617 7.983 3.239 13.745 1.6250 -0.4937 -0.2546 +64004TIP3 OH2 3618 6.237 8.111 8.646 0.8853 0.0347 -0.3225 +64004TIP3 H1 3619 6.315 8.162 8.671 0.5707 0.5948 -0.4606 +64004TIP3 H2 3620 6.270 8.023 8.628 1.3303 -0.0121 0.6692 +64005TIP3 OH2 3621 6.850 11.668 11.475 -0.7099 -0.1756 -1.0364 +64005TIP3 H1 3622 6.758 11.668 11.447 -0.2734 -0.7520 -2.6054 +64005TIP3 H2 3623 6.899 11.665 11.393 0.6924 -2.1436 -0.2032 +64006TIP3 OH2 3624 8.600 9.744 13.286 -0.0983 -0.0282 -0.4129 +64006TIP3 H1 3625 8.556 9.668 13.324 -0.4713 -0.3295 -1.3983 +64006TIP3 H2 3626 8.605 9.808 13.357 -0.9747 -0.4798 0.0698 +64007TIP3 OH2 3627 11.137 8.758 10.230 0.5740 -0.0205 0.1056 +64007TIP3 H1 3628 11.060 8.815 10.224 0.1560 -0.6135 -0.3920 +64007TIP3 H2 3629 11.204 8.812 10.272 0.6157 1.2937 -1.5403 +64008TIP3 OH2 3630 8.111 10.675 10.312 -0.1856 0.3417 0.4716 +64008TIP3 H1 3631 8.088 10.653 10.222 2.0566 0.4542 -0.1632 +64008TIP3 H2 3632 8.058 10.752 10.332 -2.1104 -0.7526 -0.0393 +64009TIP3 OH2 3633 6.217 9.060 11.806 -0.2615 0.0103 0.0001 +64009TIP3 H1 3634 6.173 9.024 11.883 -1.2527 0.9596 -0.1010 +64009TIP3 H2 3635 6.161 9.132 11.777 0.7847 0.5328 -0.8167 +64010TIP3 OH2 3636 9.662 11.621 13.162 -0.0808 0.6666 -0.2685 +64010TIP3 H1 3637 9.632 11.570 13.087 0.1720 1.0615 -0.6460 +64010TIP3 H2 3638 9.582 11.659 13.199 -0.1195 1.3222 -0.9779 +64011TIP3 OH2 3639 7.274 4.116 14.422 0.7085 0.4272 -0.1896 +64011TIP3 H1 3640 7.291 4.035 14.470 -0.3308 -0.1833 -0.8342 +64011TIP3 H2 3641 7.179 4.126 14.423 0.7172 0.8204 -1.4386 +64012TIP3 OH2 3642 4.690 11.305 13.524 -0.2743 0.2225 -0.1169 +64012TIP3 H1 3643 4.658 11.302 13.614 -0.3348 0.5178 -0.1288 +64012TIP3 H2 3644 4.653 11.227 13.483 1.6823 -1.2855 0.7612 +64013TIP3 OH2 3645 10.136 4.590 14.722 -0.0633 0.2597 -0.5991 +64013TIP3 H1 3646 10.112 4.500 14.745 -2.0162 0.6838 -0.7605 +64013TIP3 H2 3647 10.070 4.616 14.658 0.8050 1.6314 -0.9729 +64014TIP3 OH2 3648 8.983 11.135 14.608 0.0571 -0.8362 -0.0852 +64014TIP3 H1 3649 8.922 11.209 14.606 -1.6656 -2.1947 -1.6411 +64014TIP3 H2 3650 9.033 11.144 14.527 -0.0311 -1.2634 -0.1890 +64015TIP3 OH2 3651 4.746 5.401 14.578 0.0128 -0.0402 -0.2093 +64015TIP3 H1 3652 4.799 5.397 14.657 1.1839 -1.4923 -1.0071 +64015TIP3 H2 3653 4.803 5.445 14.514 -0.6290 0.4273 -0.4668 +64016TIP3 OH2 3654 1.943 3.680 10.025 -0.0674 0.6217 0.0423 +64016TIP3 H1 3655 2.021 3.654 10.074 -0.3558 1.2179 0.8433 +64016TIP3 H2 3656 1.889 3.601 10.023 -0.0796 0.6004 0.7674 +64017TIP3 OH2 3657 11.568 9.731 13.347 -0.9572 -0.4488 0.5882 +64017TIP3 H1 3658 11.585 9.662 13.411 -1.8476 -0.9814 0.2701 +64017TIP3 H2 3659 11.542 9.685 13.267 -2.2869 0.2341 0.5838 +64018TIP3 OH2 3660 7.483 5.096 10.687 0.8857 -0.2057 0.1556 +64018TIP3 H1 3661 7.536 5.078 10.610 1.4224 2.4248 -0.2057 +64018TIP3 H2 3662 7.394 5.109 10.652 1.4767 3.1136 -0.5152 +64019TIP3 OH2 3663 4.238 4.213 10.082 0.2006 -0.7707 -0.3477 +64019TIP3 H1 3664 4.203 4.153 10.148 0.0375 -0.8902 -0.5411 +64019TIP3 H2 3665 4.163 4.233 10.026 -0.4084 1.6414 1.1973 +64020TIP3 OH2 3666 9.494 9.781 15.671 -0.4051 0.1372 -0.1303 +64020TIP3 H1 3667 9.469 9.813 15.585 -0.1983 -2.1563 -1.1130 +64020TIP3 H2 3668 9.413 9.744 15.707 -0.1098 -0.4912 -0.0988 +64021TIP3 OH2 3669 2.353 1.940 10.713 0.8312 -0.0473 -0.5908 +64021TIP3 H1 3670 2.284 1.899 10.660 0.7202 0.1868 -0.6271 +64021TIP3 H2 3671 2.412 1.980 10.648 0.9643 -0.1848 -0.5575 +64022TIP3 OH2 3672 7.578 3.040 9.492 -0.3345 0.4531 -0.2646 +64022TIP3 H1 3673 7.610 3.019 9.580 -0.5275 0.5420 -0.1723 +64022TIP3 H2 3674 7.657 3.040 9.437 -0.4293 -1.4755 -0.4627 +64023TIP3 OH2 3675 6.694 1.056 12.066 -0.2721 0.3808 0.2331 +64023TIP3 H1 3676 6.626 0.999 12.030 0.0156 0.6419 -0.7716 +64023TIP3 H2 3677 6.695 1.037 12.160 -0.3897 -1.0442 -0.0361 +64024TIP3 OH2 3678 9.231 5.821 14.419 0.3657 0.2316 0.6624 +64024TIP3 H1 3679 9.194 5.758 14.481 0.5800 -0.2061 0.3482 +64024TIP3 H2 3680 9.297 5.771 14.371 -0.7916 0.1756 -0.9273 +64025TIP3 OH2 3681 0.347 2.213 12.066 -0.5543 0.1456 0.5122 +64025TIP3 H1 3682 0.286 2.248 12.001 0.2428 -0.9272 -0.8512 +64025TIP3 H2 3683 0.416 2.278 12.072 -0.2766 -0.0689 -0.2533 +64026TIP3 OH2 3684 4.130 5.560 12.559 0.1138 -0.4361 0.0945 +64026TIP3 H1 3685 4.053 5.597 12.516 -0.9712 -2.8829 -0.2692 +64026TIP3 H2 3686 4.096 5.483 12.605 2.1427 -0.8141 1.0608 +64027TIP3 OH2 3687 5.007 7.104 13.843 -0.2686 -0.7739 -0.1044 +64027TIP3 H1 3688 5.065 7.176 13.868 -0.9251 -0.0061 -0.7642 +64027TIP3 H2 3689 5.064 7.039 13.802 -0.0672 0.6702 -2.2289 +64028TIP3 OH2 3690 8.680 10.948 14.005 -0.0550 -0.2166 0.3715 +64028TIP3 H1 3691 8.639 10.893 14.072 2.7147 -0.8108 1.7222 +64028TIP3 H2 3692 8.749 10.893 13.968 0.6810 1.2845 -0.5800 +64029TIP3 OH2 3693 5.254 10.437 16.344 -0.8914 -0.1220 -0.3322 +64029TIP3 H1 3694 5.208 10.401 16.420 0.8230 1.1337 1.4193 +64029TIP3 H2 3695 5.264 10.363 16.284 -0.4397 -1.7372 1.6269 +64030TIP3 OH2 3696 2.128 2.448 9.608 -0.5208 0.1687 0.0395 +64030TIP3 H1 3697 2.148 2.446 9.702 1.4782 -1.2359 -0.3426 +64030TIP3 H2 3698 2.167 2.530 9.577 -0.8904 0.4694 0.3522 +64031TIP3 OH2 3699 6.422 3.479 8.707 0.2855 0.6405 0.3703 +64031TIP3 H1 3700 6.350 3.420 8.685 1.0720 -0.2606 0.1542 +64031TIP3 H2 3701 6.456 3.446 8.790 2.8337 -1.3283 -1.2976 +64032TIP3 OH2 3702 6.130 2.622 8.055 0.1673 0.0454 0.0265 +64032TIP3 H1 3703 6.091 2.584 7.976 2.3373 1.6859 -1.9958 +64032TIP3 H2 3704 6.191 2.556 8.086 0.5068 0.0189 -0.6800 +64033TIP3 OH2 3705 4.094 3.071 11.799 -0.2551 0.0313 -0.2084 +64033TIP3 H1 3706 4.003 3.089 11.775 -0.6840 -1.4062 0.2144 +64033TIP3 H2 3707 4.124 3.007 11.735 0.3826 0.2972 -0.1850 +64034TIP3 OH2 3708 7.855 9.252 12.468 0.8513 0.3967 -0.1374 +64034TIP3 H1 3709 7.804 9.243 12.388 1.3673 0.9284 -0.5411 +64034TIP3 H2 3710 7.941 9.216 12.445 0.9094 0.2647 0.2753 +64035TIP3 OH2 3711 8.021 5.656 10.807 -0.1895 -0.0196 0.9204 +64035TIP3 H1 3712 8.081 5.728 10.788 -0.3679 -0.1768 -0.3310 +64035TIP3 H2 3713 8.064 5.607 10.877 1.3069 -0.2951 -0.1521 +64036TIP3 OH2 3714 8.404 0.237 10.682 -0.3816 -0.1504 -0.3267 +64036TIP3 H1 3715 8.349 0.234 10.604 -1.1454 0.3254 0.1842 +64036TIP3 H2 3716 8.411 0.330 10.703 1.6538 -0.0839 -1.0879 +64037TIP3 OH2 3717 0.456 6.938 7.813 0.0081 0.3758 -0.0511 +64037TIP3 H1 3718 0.446 6.853 7.856 0.2308 -1.8359 -3.9165 +64037TIP3 H2 3719 0.370 6.954 7.773 -0.0005 1.9839 0.5398 +64038TIP3 OH2 3720 8.061 8.997 12.152 -0.2336 -0.2155 -0.8064 +64038TIP3 H1 3721 8.000 8.922 12.151 1.7213 -1.8947 -0.3012 +64038TIP3 H2 3722 8.068 9.020 12.245 -0.1102 0.0038 -0.8712 +64039TIP3 OH2 3723 3.115 4.758 10.824 -1.0025 0.0731 0.3492 +64039TIP3 H1 3724 3.054 4.700 10.869 -0.3401 0.3784 1.6689 +64039TIP3 H2 3725 3.177 4.699 10.781 -1.8246 -0.2212 -0.4797 +64040TIP3 OH2 3726 6.011 10.264 9.586 -0.4380 -1.0713 0.6485 +64040TIP3 H1 3727 6.021 10.335 9.649 -0.4424 -1.2074 0.8059 +64040TIP3 H2 3728 5.932 10.284 9.538 0.9255 0.4156 -1.1056 +64041TIP3 OH2 3729 11.045 9.006 13.515 0.0431 0.3649 0.4975 +64041TIP3 H1 3730 10.975 8.965 13.463 1.5753 -0.3947 -1.0424 +64041TIP3 H2 3731 11.045 9.097 13.488 0.7745 -0.0094 -0.8262 +64042TIP3 OH2 3732 8.885 0.524 8.095 -0.8579 -0.0748 0.5594 +64042TIP3 H1 3733 8.790 0.512 8.096 -0.8990 0.1478 -0.1385 +64042TIP3 H2 3734 8.917 0.459 8.033 -0.3824 -1.2275 1.9703 +64043TIP3 OH2 3735 0.099 4.294 14.552 0.2737 -0.4565 0.1045 +64043TIP3 H1 3736 0.173 4.275 14.610 0.1918 -2.9120 -0.4746 +64043TIP3 H2 3737 0.025 4.304 14.611 1.0138 2.1007 0.6960 +64044TIP3 OH2 3738 3.587 0.522 11.924 0.6330 -0.3544 -0.0850 +64044TIP3 H1 3739 3.542 0.605 11.913 0.8593 -0.1620 0.3983 +64044TIP3 H2 3740 3.665 0.529 11.868 0.9112 -0.0449 0.3413 +64045TIP3 OH2 3741 4.260 8.608 14.664 -0.7476 0.1440 0.0736 +64045TIP3 H1 3742 4.279 8.700 14.650 1.3238 -0.3542 -0.7928 +64045TIP3 H2 3743 4.346 8.569 14.684 -1.4110 -1.7544 -0.5976 +64046TIP3 OH2 3744 1.123 5.956 10.990 -0.7507 -0.6466 -0.2939 +64046TIP3 H1 3745 1.212 5.959 11.024 -0.4908 0.6507 -1.0345 +64046TIP3 H2 3746 1.068 5.951 11.069 -0.0711 0.0804 0.2405 +64047TIP3 OH2 3747 7.943 9.217 12.928 0.1345 -0.2083 -0.0823 +64047TIP3 H1 3748 7.974 9.160 12.858 -0.6503 -2.1104 1.0395 +64047TIP3 H2 3749 7.905 9.292 12.883 -0.3380 -1.3671 -1.6973 +64048TIP3 OH2 3750 3.567 2.575 12.904 0.2371 0.1460 -0.5081 +64048TIP3 H1 3751 3.626 2.628 12.958 0.8239 0.2169 -1.1953 +64048TIP3 H2 3752 3.584 2.605 12.815 -1.3601 0.6769 -0.6716 +64049TIP3 OH2 3753 8.014 6.185 13.579 -0.2020 -0.4595 -0.7757 +64049TIP3 H1 3754 7.974 6.254 13.633 -0.7183 1.2333 -3.1672 +64049TIP3 H2 3755 7.949 6.166 13.511 0.6342 -2.1251 -1.1726 +64050TIP3 OH2 3756 6.939 1.416 11.989 0.0068 0.1905 0.8237 +64050TIP3 H1 3757 6.923 1.337 11.937 -0.6629 1.2861 -0.7369 +64050TIP3 H2 3758 7.031 1.408 12.016 0.4136 -0.4215 -0.6071 +64051TIP3 OH2 3759 6.309 5.962 14.803 0.3390 -0.0081 0.3764 +64051TIP3 H1 3760 6.327 5.903 14.876 -1.5391 -0.5015 0.5003 +64051TIP3 H2 3761 6.356 5.924 14.729 1.9679 0.2918 1.2050 +64052TIP3 OH2 3762 8.021 10.464 12.872 0.3953 -0.7295 -0.3866 +64052TIP3 H1 3763 8.108 10.504 12.876 1.0760 -1.8577 -2.3521 +64052TIP3 H2 3764 8.030 10.393 12.809 -1.8816 -1.1075 -0.3776 +64053TIP3 OH2 3765 4.796 2.726 8.645 0.0331 -0.1168 0.4794 +64053TIP3 H1 3766 4.782 2.801 8.587 0.5185 -0.3122 0.0951 +64053TIP3 H2 3767 4.736 2.740 8.718 1.3988 1.6128 1.3670 +64054TIP3 OH2 3768 7.580 0.383 8.383 0.2098 -0.0561 0.3026 +64054TIP3 H1 3769 7.617 0.376 8.294 -1.2780 -1.4351 -0.2624 +64054TIP3 H2 3770 7.495 0.423 8.370 0.7786 1.5813 1.3946 +64055TIP3 OH2 3771 1.466 10.266 8.161 -0.0394 0.2589 0.0225 +64055TIP3 H1 3772 1.427 10.247 8.246 -4.5243 -3.2829 -2.3146 +64055TIP3 H2 3773 1.510 10.184 8.137 -1.0318 0.2425 -1.9389 +64056TIP3 OH2 3774 2.079 6.622 14.929 0.0951 -0.1917 0.0710 +64056TIP3 H1 3775 2.065 6.543 14.981 0.4438 -0.5437 -0.3701 +64056TIP3 H2 3776 2.169 6.649 14.948 0.3190 -0.4794 -0.5589 +64057TIP3 OH2 3777 11.089 1.637 15.003 0.3271 -0.0563 0.0510 +64057TIP3 H1 3778 11.161 1.589 14.962 0.4696 -0.3140 0.5926 +64057TIP3 H2 3779 11.132 1.698 15.062 0.0873 -1.4591 1.7564 +64058TIP3 OH2 3780 5.010 9.529 16.202 0.7236 0.0488 0.1898 +64058TIP3 H1 3781 4.988 9.484 16.284 1.3596 2.0522 1.5277 +64058TIP3 H2 3782 4.935 9.512 16.144 -0.0038 -0.9325 1.3775 +64059TIP3 OH2 3783 5.504 0.052 13.650 -0.1807 0.0817 0.5671 +64059TIP3 H1 3784 5.493 -0.029 13.699 -0.7618 -0.4851 -0.4621 +64059TIP3 H2 3785 5.557 0.026 13.574 -2.3986 0.0945 -1.0675 +64060TIP3 OH2 3786 5.746 3.297 12.622 -0.3981 -0.2761 0.1373 +64060TIP3 H1 3787 5.756 3.229 12.688 3.1828 -2.2349 -2.1023 +64060TIP3 H2 3788 5.832 3.339 12.617 -1.4622 1.9269 -1.1672 +64061TIP3 OH2 3789 5.467 6.136 10.965 0.1867 0.3205 0.2190 +64061TIP3 H1 3790 5.471 6.211 11.025 -0.6818 0.3063 0.3065 +64061TIP3 H2 3791 5.442 6.062 11.020 0.5718 0.0574 0.0455 +64062TIP3 OH2 3792 5.789 11.200 15.745 0.3329 -0.0663 0.4729 +64062TIP3 H1 3793 5.738 11.175 15.822 -0.3090 0.1084 0.1146 +64062TIP3 H2 3794 5.818 11.290 15.762 0.3049 -0.0760 0.5691 +64063TIP3 OH2 3795 3.905 0.505 15.073 -0.3700 0.2168 0.6296 +64063TIP3 H1 3796 3.942 0.418 15.088 -2.3490 -0.5599 1.3098 +64063TIP3 H2 3797 3.981 0.562 15.067 0.9402 -0.9615 3.9167 +64064TIP3 OH2 3798 8.505 4.487 14.969 0.3079 -0.1454 0.2035 +64064TIP3 H1 3799 8.579 4.548 14.968 -0.7438 1.2709 2.2489 +64064TIP3 H2 3800 8.456 4.507 14.889 0.3329 1.3030 0.5257 +64065TIP3 OH2 3801 4.972 0.555 9.779 0.1604 -0.4528 0.3425 +64065TIP3 H1 3802 5.031 0.519 9.845 1.4794 0.3158 -0.3617 +64065TIP3 H2 3803 4.979 0.650 9.791 -0.1851 -0.3307 -0.3816 +64066TIP3 OH2 3804 8.653 9.188 10.665 0.0099 0.0250 -0.8109 +64066TIP3 H1 3805 8.613 9.134 10.733 1.0161 -0.9605 -0.9731 +64066TIP3 H2 3806 8.746 9.192 10.689 -0.0021 1.5215 -0.9280 +64067TIP3 OH2 3807 3.152 1.729 9.195 0.0392 0.7146 -0.3257 +64067TIP3 H1 3808 3.240 1.767 9.188 0.2430 0.3440 0.1421 +64067TIP3 H2 3809 3.117 1.763 9.277 -0.5114 1.3675 -0.8262 +64068TIP3 OH2 3810 8.561 3.553 12.498 0.2502 -0.1675 -0.0048 +64068TIP3 H1 3811 8.598 3.632 12.459 -1.5359 0.8696 0.2785 +64068TIP3 H2 3812 8.578 3.485 12.433 -0.4990 1.0153 -1.5245 +64069TIP3 OH2 3813 6.432 10.710 10.623 0.1828 -0.0147 0.8538 +64069TIP3 H1 3814 6.460 10.645 10.558 -2.0373 -0.9474 0.7331 +64069TIP3 H2 3815 6.411 10.788 10.572 -0.7107 -0.4529 0.5417 +64070TIP3 OH2 3816 11.100 10.185 14.235 -0.0305 0.3750 -0.1183 +64070TIP3 H1 3817 11.193 10.206 14.238 0.1405 -0.4103 0.2472 +64070TIP3 H2 3818 11.072 10.185 14.326 -0.3853 0.5890 -0.2259 +64071TIP3 OH2 3819 10.424 7.181 7.997 0.2695 0.6120 0.5021 +64071TIP3 H1 3820 10.396 7.224 8.077 -1.1069 0.8162 -0.0530 +64071TIP3 H2 3821 10.353 7.199 7.934 0.2681 -1.3543 -0.1194 +64072TIP3 OH2 3822 7.182 5.696 7.758 -0.2794 0.1690 -0.2730 +64072TIP3 H1 3823 7.139 5.779 7.778 -0.0775 0.2999 -0.3732 +64072TIP3 H2 3824 7.179 5.646 7.840 -0.6761 0.1519 -0.2976 +64073TIP3 OH2 3825 3.747 8.458 11.287 -0.0159 0.0941 0.0226 +64073TIP3 H1 3826 3.782 8.371 11.272 0.8297 0.4665 -0.1931 +64073TIP3 H2 3827 3.686 8.473 11.214 0.1646 -0.1397 -0.1751 +64074TIP3 OH2 3828 8.519 5.275 14.662 0.5948 0.5803 0.0283 +64074TIP3 H1 3829 8.557 5.227 14.736 -1.8582 -0.0135 0.9857 +64074TIP3 H2 3830 8.490 5.359 14.700 -1.3069 -0.0057 -0.0268 +64075TIP3 OH2 3831 5.079 6.640 15.696 0.0444 0.4332 -0.0264 +64075TIP3 H1 3832 5.069 6.611 15.787 1.2681 2.5507 0.8371 +64075TIP3 H2 3833 5.156 6.696 15.696 1.0932 -0.8151 -2.7479 +64076TIP3 OH2 3834 9.179 2.547 9.853 -0.9767 0.2138 -0.0589 +64076TIP3 H1 3835 9.089 2.536 9.821 -0.7023 0.3301 -0.9006 +64076TIP3 H2 3836 9.169 2.579 9.943 -1.7760 0.6083 -0.2799 +64077TIP3 OH2 3837 4.571 4.694 11.624 0.1656 -0.1461 0.2231 +64077TIP3 H1 3838 4.532 4.771 11.581 -0.1168 -1.1297 -1.3971 +64077TIP3 H2 3839 4.665 4.704 11.610 0.4110 1.2125 2.3786 +64078TIP3 OH2 3840 2.513 7.870 13.028 0.0173 -0.1631 -0.3735 +64078TIP3 H1 3841 2.455 7.914 13.090 1.3039 -0.8240 1.3883 +64078TIP3 H2 3842 2.462 7.865 12.947 -2.6058 -1.1294 1.1806 +64079TIP3 OH2 3843 4.669 4.305 9.791 -0.0533 0.1735 0.0098 +64079TIP3 H1 3844 4.626 4.245 9.730 0.3649 2.4680 -2.7589 +64079TIP3 H2 3845 4.607 4.314 9.864 -1.7305 -0.8061 -1.2268 +64080TIP3 OH2 3846 8.128 10.112 2.544 -0.1295 -0.1237 -1.0869 +64080TIP3 H1 3847 8.082 10.194 2.525 0.7828 0.7798 0.3831 +64080TIP3 H2 3848 8.153 10.078 2.458 -1.0188 0.8430 -1.7502 +64081TIP3 OH2 3849 10.469 4.420 8.966 -0.4059 0.6326 0.3476 +64081TIP3 H1 3850 10.477 4.406 9.060 -0.7234 0.9272 0.4239 +64081TIP3 H2 3851 10.557 4.440 8.936 -0.0180 -1.0036 0.3146 +64082TIP3 OH2 3852 4.699 9.265 14.753 -0.0242 0.5225 -0.0388 +64082TIP3 H1 3853 4.726 9.173 14.759 -2.8276 -0.3503 0.9984 +64082TIP3 H2 3854 4.738 9.307 14.830 -0.9449 -0.5091 1.0371 +64083TIP3 OH2 3855 6.947 0.972 9.781 -0.4230 0.5122 -0.0843 +64083TIP3 H1 3856 7.019 0.941 9.725 -0.6068 2.2924 -1.3951 +64083TIP3 H2 3857 6.975 0.953 9.870 1.4062 0.6252 -0.6059 +64084TIP3 OH2 3858 10.357 3.597 13.061 0.4893 -0.1309 -0.9031 +64084TIP3 H1 3859 10.299 3.596 13.137 1.2760 -0.4067 -0.2889 +64084TIP3 H2 3860 10.363 3.505 13.035 3.5264 -0.7595 1.3454 +64085TIP3 OH2 3861 3.314 5.626 12.312 -0.0993 0.4787 -0.7041 +64085TIP3 H1 3862 3.237 5.570 12.326 -0.8650 1.2061 -1.8538 +64085TIP3 H2 3863 3.372 5.572 12.259 0.0618 0.0481 -0.1106 +64086TIP3 OH2 3864 9.151 4.174 8.580 -0.0870 -0.2347 -0.0515 +64086TIP3 H1 3865 9.080 4.182 8.643 0.3932 0.8633 0.3716 +64086TIP3 H2 3866 9.194 4.260 8.581 0.7055 -0.6037 -0.9400 +64087TIP3 OH2 3867 11.017 10.243 7.803 0.0405 0.6713 -0.2429 +64087TIP3 H1 3868 10.983 10.157 7.780 -0.5718 0.3496 1.6374 +64087TIP3 H2 3869 11.091 10.225 7.861 0.5688 1.4224 -0.6587 +64088TIP3 OH2 3870 4.331 6.827 14.536 0.4489 -0.8218 -0.2558 +64088TIP3 H1 3871 4.347 6.782 14.619 -0.6887 -0.3198 0.2656 +64088TIP3 H2 3872 4.384 6.907 14.542 -1.1888 0.2645 0.9573 +64089TIP3 OH2 3873 2.574 10.007 8.607 -0.2589 -0.5287 -0.1281 +64089TIP3 H1 3874 2.579 9.916 8.638 -1.3188 -0.5882 -0.1104 +64089TIP3 H2 3875 2.664 10.039 8.615 -0.2061 -0.9860 1.6864 +64090TIP3 OH2 3876 4.392 0.825 13.406 -0.6307 -0.8141 0.0479 +64090TIP3 H1 3877 4.486 0.826 13.419 0.1190 1.1671 -3.9187 +64090TIP3 H2 3878 4.374 0.739 13.368 -0.0529 -0.5353 -0.8882 +64091TIP3 OH2 3879 4.752 0.890 11.465 0.1723 0.0180 -0.5912 +64091TIP3 H1 3880 4.832 0.893 11.413 0.9947 1.1305 0.6852 +64091TIP3 H2 3881 4.733 0.981 11.486 -1.4205 -0.2318 -0.8355 +64092TIP3 OH2 3882 5.814 8.164 7.521 -0.4671 -0.1939 0.0726 +64092TIP3 H1 3883 5.797 8.070 7.515 -0.4950 -0.1544 -0.5084 +64092TIP3 H2 3884 5.909 8.171 7.516 -0.5377 -0.0821 -1.6869 +64093TIP3 OH2 3885 4.146 11.488 11.992 -0.1659 0.2244 0.1456 +64093TIP3 H1 3886 4.213 11.547 11.957 0.3004 -0.9117 -0.9729 +64093TIP3 H2 3887 4.189 11.442 12.064 -0.2738 0.6448 0.4846 +64094TIP3 OH2 3888 7.894 3.777 10.812 0.6792 -0.2188 -0.0095 +64094TIP3 H1 3889 7.801 3.784 10.792 0.6644 0.9408 0.3821 +64094TIP3 H2 3890 7.916 3.859 10.855 1.1382 -1.8179 3.0830 +64095TIP3 OH2 3891 3.387 10.011 9.887 -0.1853 -0.2164 -0.2873 +64095TIP3 H1 3892 3.377 9.922 9.855 -0.9778 -0.1002 -0.3973 +64095TIP3 H2 3893 3.334 10.064 9.828 -1.4717 0.0382 1.0089 +64096TIP3 OH2 3894 7.148 8.785 15.064 0.2773 -0.0315 0.0318 +64096TIP3 H1 3895 7.093 8.852 15.024 -0.8385 -0.2154 1.1982 +64096TIP3 H2 3896 7.120 8.703 15.021 0.2086 -0.0168 0.0473 +64097TIP3 OH2 3897 10.706 10.933 10.750 0.0185 -0.2884 0.6378 +64097TIP3 H1 3898 10.775 10.887 10.798 -1.3517 -1.8592 1.1687 +64097TIP3 H2 3899 10.736 10.934 10.660 -0.1264 -2.7662 0.4934 +64098TIP3 OH2 3900 7.928 8.812 9.870 -0.0780 0.2568 0.5070 +64098TIP3 H1 3901 7.865 8.840 9.803 -0.8763 -2.0732 0.2055 +64098TIP3 H2 3902 7.884 8.831 9.953 -1.3264 -1.5116 0.2982 +64099TIP3 OH2 3903 7.499 10.328 10.112 0.4221 -0.1225 0.8674 +64099TIP3 H1 3904 7.565 10.390 10.142 2.3258 -1.4695 -0.3275 +64099TIP3 H2 3905 7.450 10.305 10.192 1.5184 0.7495 1.8315 +64100TIP3 OH2 3906 4.833 0.077 11.426 0.0947 0.5061 -0.2024 +64100TIP3 H1 3907 4.795 0.112 11.507 -4.2224 1.7412 -2.4458 +64100TIP3 H2 3908 4.767 0.016 11.394 2.5330 -1.3728 -1.9632 +64101TIP3 OH2 3909 0.308 3.118 13.698 -0.0189 -0.1948 0.5177 +64101TIP3 H1 3910 0.218 3.106 13.727 0.2322 -0.2958 1.2636 +64101TIP3 H2 3911 0.327 3.039 13.648 -0.7231 0.3482 -0.6856 +64102TIP3 OH2 3912 0.972 9.882 10.417 0.2498 0.0357 -0.3664 +64102TIP3 H1 3913 0.880 9.854 10.412 -0.2263 1.3719 0.3573 +64102TIP3 H2 3914 0.978 9.957 10.358 0.4545 0.9738 0.8172 +64103TIP3 OH2 3915 9.405 1.537 12.530 -0.3792 -0.5623 -0.1386 +64103TIP3 H1 3916 9.448 1.621 12.510 -0.5901 -0.2427 0.6984 +64103TIP3 H2 3917 9.454 1.473 12.479 0.3078 -0.0331 -0.1685 +64104TIP3 OH2 3918 8.317 5.898 15.736 -0.0268 -0.3773 0.5563 +64104TIP3 H1 3919 8.325 5.980 15.785 -0.3956 -1.3983 2.4050 +64104TIP3 H2 3920 8.278 5.836 15.798 -2.0309 -1.3462 -1.4939 +64105TIP3 OH2 3921 4.803 11.257 16.233 -0.5254 -0.3311 -0.1733 +64105TIP3 H1 3922 4.760 11.172 16.225 0.6369 -1.0002 0.3886 +64105TIP3 H2 3923 4.872 11.255 16.167 -0.5154 0.1912 -0.1799 +64106TIP3 OH2 3924 1.034 2.457 12.669 -0.0731 -0.3368 -0.2386 +64106TIP3 H1 3925 1.022 2.482 12.761 -0.3011 2.1571 -0.8772 +64106TIP3 H2 3926 1.124 2.483 12.648 0.2843 -1.7076 -0.5258 +64107TIP3 OH2 3927 5.014 9.021 14.328 -0.1389 -1.0043 0.2129 +64107TIP3 H1 3928 5.031 9.115 14.339 -0.8259 -0.8532 0.0514 +64107TIP3 H2 3929 4.920 9.016 14.309 -0.1829 -1.7608 0.5999 +64108TIP3 OH2 3930 1.792 3.105 12.726 -0.4253 -0.2303 0.3678 +64108TIP3 H1 3931 1.702 3.076 12.711 -0.1837 -0.0127 -1.7841 +64108TIP3 H2 3932 1.845 3.027 12.709 -0.0598 0.3215 -1.1565 +64109TIP3 OH2 3933 6.496 7.666 8.619 0.1810 -0.0170 0.4699 +64109TIP3 H1 3934 6.477 7.635 8.530 -0.5200 0.3629 0.4843 +64109TIP3 H2 3935 6.573 7.722 8.608 -1.3576 2.0440 -0.3102 +64110TIP3 OH2 3936 11.053 9.224 15.352 -0.3127 0.0708 -0.1026 +64110TIP3 H1 3937 11.014 9.183 15.429 1.0252 -0.7013 0.1921 +64110TIP3 H2 3938 11.085 9.151 15.299 -0.2221 0.6380 -0.8513 +64111TIP3 OH2 3939 9.621 7.579 10.485 -0.0236 -0.3103 0.4051 +64111TIP3 H1 3940 9.565 7.517 10.532 -0.6935 -0.0659 -0.0677 +64111TIP3 H2 3941 9.684 7.608 10.551 -2.2499 1.6745 1.8428 +64112TIP3 OH2 3942 0.542 8.827 13.495 -0.1685 0.0579 -0.1787 +64112TIP3 H1 3943 0.517 8.919 13.483 0.4841 0.4045 0.9898 +64112TIP3 H2 3944 0.554 8.794 13.406 0.0924 1.2397 -0.6068 +64113TIP3 OH2 3945 1.679 1.232 7.255 0.3618 0.3698 0.0063 +64113TIP3 H1 3946 1.721 1.226 7.341 0.0861 -0.5841 0.0885 +64113TIP3 H2 3947 1.736 1.181 7.198 -0.7118 -1.0357 0.1396 +64114TIP3 OH2 3948 4.196 7.934 15.650 -0.0404 0.0188 -0.5473 +64114TIP3 H1 3949 4.214 7.996 15.721 -0.1163 0.5117 -0.9573 +64114TIP3 H2 3950 4.144 7.984 15.587 1.0834 -0.0346 -1.5384 +64115TIP3 OH2 3951 8.205 1.876 8.453 0.2334 0.1317 0.2772 +64115TIP3 H1 3952 8.163 1.864 8.367 -0.5028 3.8785 -0.0323 +64115TIP3 H2 3953 8.132 1.875 8.515 0.6434 -1.2745 0.7845 +64116TIP3 OH2 3954 0.378 4.564 11.792 -0.2390 0.0037 -0.2526 +64116TIP3 H1 3955 0.322 4.597 11.722 -0.4240 0.5937 0.1652 +64116TIP3 H2 3956 0.451 4.521 11.747 -1.1378 -0.9822 -0.8078 +64117TIP3 OH2 3957 2.833 3.495 12.581 0.6640 0.0530 -0.1068 +64117TIP3 H1 3958 2.778 3.513 12.504 0.1167 -2.0084 -0.2784 +64117TIP3 H2 3959 2.875 3.411 12.560 1.4590 0.0703 1.3362 +64118TIP3 OH2 3960 7.593 0.996 11.532 0.1533 -0.6154 0.1658 +64118TIP3 H1 3961 7.657 1.068 11.535 1.1457 -1.4482 -0.2493 +64118TIP3 H2 3962 7.633 0.932 11.472 -0.9547 -1.2803 0.1216 +64119TIP3 OH2 3963 1.989 1.550 8.741 -0.3036 0.4481 -0.0298 +64119TIP3 H1 3964 2.070 1.589 8.710 -0.5789 1.2661 0.2563 +64119TIP3 H2 3965 1.933 1.624 8.763 -1.0072 -0.1038 0.1014 +64120TIP3 OH2 3966 11.657 3.098 14.266 0.4467 0.3163 0.5945 +64120TIP3 H1 3967 11.580 3.127 14.315 -0.2104 -0.6627 0.1829 +64120TIP3 H2 3968 11.679 3.172 14.210 1.6097 1.7085 2.7741 +64121TIP3 OH2 3969 0.861 7.897 12.335 -0.1059 -0.0004 0.2269 +64121TIP3 H1 3970 0.910 7.976 12.357 -0.6985 0.3530 0.3041 +64121TIP3 H2 3971 0.784 7.899 12.393 -1.3275 0.5787 -1.3302 +64122TIP3 OH2 3972 1.250 10.089 10.262 -0.1137 -0.7073 -0.1929 +64122TIP3 H1 3973 1.321 10.028 10.283 1.8171 0.6302 -2.3074 +64122TIP3 H2 3974 1.246 10.148 10.338 1.6428 -0.3307 -0.3498 +64123TIP3 OH2 3975 6.045 6.165 14.057 0.4636 -0.0337 0.0880 +64123TIP3 H1 3976 6.082 6.085 14.018 -0.1816 -0.1931 -0.2155 +64123TIP3 H2 3977 5.953 6.144 14.073 -0.0208 1.0230 -1.0943 +64124TIP3 OH2 3978 5.637 8.344 11.531 0.4102 -0.1369 0.1312 +64124TIP3 H1 3979 5.669 8.424 11.490 0.8831 -0.4639 -0.1375 +64124TIP3 H2 3980 5.584 8.301 11.464 0.0952 -0.0204 0.2990 +64125TIP3 OH2 3981 2.011 8.489 14.024 -0.3858 -0.2681 0.7860 +64125TIP3 H1 3982 1.998 8.582 14.004 -1.6171 -0.5441 0.2474 +64125TIP3 H2 3983 2.100 8.485 14.059 -0.2482 1.0875 0.6538 +64126TIP3 OH2 3984 7.203 2.175 16.100 0.0613 -0.0688 0.1373 +64126TIP3 H1 3985 7.114 2.190 16.131 -0.3280 -0.9865 -0.4813 +64126TIP3 H2 3986 7.230 2.258 16.062 -1.2149 -0.2451 -1.2634 +64127TIP3 OH2 3987 10.912 1.170 9.677 -0.5489 -0.0922 0.2712 +64127TIP3 H1 3988 10.916 1.147 9.584 0.8602 -0.1988 0.3385 +64127TIP3 H2 3989 10.896 1.265 9.677 1.1656 0.2353 -0.1394 +64128TIP3 OH2 3990 2.207 0.603 14.616 -0.3565 -0.2679 -0.1591 +64128TIP3 H1 3991 2.178 0.512 14.613 -1.4296 0.0485 0.0809 +64128TIP3 H2 3992 2.265 0.608 14.692 1.0784 -1.1065 -1.1469 +64129TIP3 OH2 3993 7.882 0.893 12.259 -0.7210 0.5321 -1.1296 +64129TIP3 H1 3994 7.825 0.887 12.335 0.2327 0.2143 -0.4231 +64129TIP3 H2 3995 7.873 0.808 12.215 0.7278 -0.3357 0.1241 +64130TIP3 OH2 3996 1.347 10.966 11.665 -0.5817 -0.3758 -0.3024 +64130TIP3 H1 3997 1.336 11.054 11.628 0.3635 -0.3395 -0.5237 +64130TIP3 H2 3998 1.393 10.981 11.747 0.6420 -0.7439 -0.9031 +64131TIP3 OH2 3999 9.530 10.388 9.559 0.4137 0.3285 -0.8217 +64131TIP3 H1 4000 9.584 10.460 9.527 1.7064 0.7012 1.9093 +64131TIP3 H2 4001 9.592 10.316 9.571 -0.2940 -0.2516 -0.6119 +64132TIP3 OH2 4002 2.538 8.189 8.583 0.0412 0.3556 0.9850 +64132TIP3 H1 4003 2.511 8.216 8.495 1.1607 1.4937 0.9596 +64132TIP3 H2 4004 2.554 8.271 8.630 4.4748 -0.0804 0.6400 +64133TIP3 OH2 4005 2.759 11.617 11.535 0.2650 -0.4008 0.4349 +64133TIP3 H1 4006 2.704 11.660 11.601 -0.2357 -1.1551 0.5171 +64133TIP3 H2 4007 2.831 11.678 11.521 -2.0274 2.0311 -1.8355 +64134TIP3 OH2 4008 6.752 4.080 9.639 -0.0165 -0.1848 0.1945 +64134TIP3 H1 4009 6.743 3.997 9.685 0.1199 -0.0644 0.4456 +64134TIP3 H2 4010 6.785 4.057 9.553 -1.3439 -0.5071 -0.2429 +64135TIP3 OH2 4011 4.851 10.863 9.743 0.0085 -0.4860 -0.3557 +64135TIP3 H1 4012 4.863 10.796 9.811 1.2977 -0.3318 -0.4005 +64135TIP3 H2 4013 4.926 10.921 9.754 -1.0475 0.9245 -0.3694 +64136TIP3 OH2 4014 7.525 2.002 16.560 0.5100 -0.7283 0.1903 +64136TIP3 H1 4015 7.525 2.085 16.511 1.3730 -0.5445 0.4942 +64136TIP3 H2 4016 7.568 1.940 16.502 0.6869 -0.7404 0.3345 +64137TIP3 OH2 4017 6.287 10.135 10.609 0.3712 -0.3480 -0.5862 +64137TIP3 H1 4018 6.298 10.077 10.533 0.8608 -1.4804 0.3144 +64137TIP3 H2 4019 6.321 10.219 10.580 -0.6847 -0.3765 -2.0529 +64138TIP3 OH2 4020 2.559 6.552 8.675 -0.4178 -0.7245 -0.0387 +64138TIP3 H1 4021 2.642 6.592 8.697 0.5775 -1.8973 -1.4318 +64138TIP3 H2 4022 2.493 6.614 8.706 0.9583 0.2823 0.9958 +64139TIP3 OH2 4023 5.444 0.913 12.274 0.1897 0.8267 0.0551 +64139TIP3 H1 4024 5.373 0.857 12.241 0.9269 -0.9651 1.3130 +64139TIP3 H2 4025 5.401 0.972 12.336 -0.3196 0.0734 0.4476 +64140TIP3 OH2 4026 3.701 2.674 13.662 -0.0138 0.0854 -0.2257 +64140TIP3 H1 4027 3.612 2.710 13.665 -0.7313 -1.6504 2.5114 +64140TIP3 H2 4028 3.691 2.589 13.620 0.8850 0.9523 -2.3493 +64141TIP3 OH2 4029 8.336 10.965 9.366 0.7389 -0.2521 0.7006 +64141TIP3 H1 4030 8.412 11.000 9.319 0.5817 -0.8471 -0.0076 +64141TIP3 H2 4031 8.362 10.876 9.390 0.0829 -0.6288 0.0202 +64142TIP3 OH2 4032 10.861 2.827 15.564 -0.1855 -0.3313 -0.0644 +64142TIP3 H1 4033 10.892 2.742 15.597 0.1647 -0.9258 -1.8294 +64142TIP3 H2 4034 10.775 2.838 15.605 1.4097 0.4753 3.4596 +64143TIP3 OH2 4035 6.380 2.899 14.094 0.5005 -0.0454 0.1786 +64143TIP3 H1 4036 6.323 2.830 14.126 -4.1155 2.6518 -1.2540 +64143TIP3 H2 4037 6.389 2.881 14.000 -2.5130 2.1298 -0.6606 +64144TIP3 OH2 4038 6.368 4.835 12.742 0.6209 0.5807 -0.0836 +64144TIP3 H1 4039 6.426 4.852 12.668 0.4779 0.5587 -0.2009 +64144TIP3 H2 4040 6.386 4.744 12.766 1.5908 0.9661 0.7230 +64145TIP3 OH2 4041 9.084 5.278 9.509 -0.5445 -0.2249 0.6176 +64145TIP3 H1 4042 9.161 5.224 9.524 -0.6775 -0.1856 1.4727 +64145TIP3 H2 4043 9.018 5.218 9.476 -0.5696 -0.5241 1.1971 +64146TIP3 OH2 4044 1.351 1.598 10.062 -0.4647 0.3586 0.0552 +64146TIP3 H1 4045 1.367 1.548 9.982 -0.4052 1.2491 -0.5127 +64146TIP3 H2 4046 1.292 1.668 10.034 -3.4791 -1.3958 1.5578 +64147TIP3 OH2 4047 0.970 4.448 10.438 0.1267 0.1369 0.3804 +64147TIP3 H1 4048 1.038 4.450 10.372 1.2731 -1.6811 1.4282 +64147TIP3 H2 4049 0.942 4.540 10.447 1.3342 0.6910 -1.1573 +64148TIP3 OH2 4050 9.463 11.124 14.034 -0.0876 0.5221 0.2778 +64148TIP3 H1 4051 9.368 11.110 14.037 -0.0312 -0.5405 -1.4601 +64148TIP3 H2 4052 9.485 11.152 14.123 -1.9535 0.3494 0.8570 +64149TIP3 OH2 4053 1.384 9.192 10.419 -0.2607 -0.1007 -0.1125 +64149TIP3 H1 4054 1.401 9.102 10.392 0.6268 0.2005 -0.5875 +64149TIP3 H2 4055 1.464 9.239 10.398 -0.5108 0.6916 0.6388 +64150TIP3 OH2 4056 11.369 6.935 9.290 -0.0958 1.1035 -0.1962 +64150TIP3 H1 4057 11.297 6.898 9.239 0.6584 -1.1017 0.2544 +64150TIP3 H2 4058 11.397 7.011 9.238 -0.8011 0.2669 -1.9058 +64151TIP3 OH2 4059 4.360 5.701 8.867 -0.4969 0.2637 0.0715 +64151TIP3 H1 4060 4.427 5.742 8.812 0.7554 -0.1049 1.2525 +64151TIP3 H2 4061 4.331 5.625 8.817 -0.0009 0.4190 -0.4603 +64152TIP3 OH2 4062 0.644 5.816 15.435 0.3153 0.3930 -0.4543 +64152TIP3 H1 4063 0.622 5.856 15.519 -2.8603 1.9058 -1.8433 +64152TIP3 H2 4064 0.605 5.729 15.438 0.9191 0.1278 -0.0970 +64153TIP3 OH2 4065 4.287 6.254 11.975 0.6353 0.3448 -0.4854 +64153TIP3 H1 4066 4.367 6.304 11.956 0.1400 0.6975 -1.7180 +64153TIP3 H2 4067 4.250 6.234 11.889 -0.8864 0.6381 0.0813 +64154TIP3 OH2 4068 9.327 1.862 11.646 0.0319 -0.1076 -0.0750 +64154TIP3 H1 4069 9.411 1.839 11.605 -0.3910 -1.1320 -0.4150 +64154TIP3 H2 4070 9.345 1.861 11.740 1.1892 2.9609 -0.1581 +64155TIP3 OH2 4071 3.588 0.110 14.138 -0.2109 0.4404 0.6754 +64155TIP3 H1 4072 3.542 0.118 14.221 -0.7940 0.7658 0.3219 +64155TIP3 H2 4073 3.676 0.143 14.156 0.8804 -2.8467 2.1382 +64156TIP3 OH2 4074 3.596 1.863 13.438 -0.1828 -0.6175 0.2495 +64156TIP3 H1 4075 3.571 1.778 13.401 1.2885 -0.6631 -0.7575 +64156TIP3 H2 4076 3.688 1.852 13.461 -0.7106 -0.1550 2.8153 +64157TIP3 OH2 4077 4.958 1.522 13.166 -0.5517 -0.0388 0.1857 +64157TIP3 H1 4078 4.982 1.596 13.223 -0.5412 0.7242 -0.7854 +64157TIP3 H2 4079 5.032 1.511 13.107 -0.4053 -1.0710 0.5502 +64158TIP3 OH2 4080 6.286 6.178 11.150 0.5918 -0.4880 0.1567 +64158TIP3 H1 4081 6.360 6.122 11.176 0.7322 -1.6454 -2.4658 +64158TIP3 H2 4082 6.243 6.200 11.233 1.3160 -3.4135 1.4668 +64159TIP3 OH2 4083 3.285 10.748 11.967 0.0824 -0.5204 -0.5017 +64159TIP3 H1 4084 3.224 10.809 11.927 0.4622 -0.1499 -0.5227 +64159TIP3 H2 4085 3.367 10.798 11.975 0.0035 -0.5771 0.7561 +64160TIP3 OH2 4086 4.128 6.656 15.829 -0.0250 -0.1246 -0.9018 +64160TIP3 H1 4087 4.172 6.590 15.882 -1.4081 -0.8204 -0.5531 +64160TIP3 H2 4088 4.187 6.731 15.829 -0.3743 0.2887 2.4946 +64161TIP3 OH2 4089 8.887 0.696 12.395 0.0615 -0.2699 -0.0402 +64161TIP3 H1 4090 8.843 0.781 12.402 -2.2901 -1.3229 -0.9510 +64161TIP3 H2 4091 8.884 0.661 12.484 -0.1277 0.0576 0.0859 +64162TIP3 OH2 4092 11.296 8.239 9.840 -0.3510 0.1262 0.6651 +64162TIP3 H1 4093 11.200 8.247 9.841 -0.6237 -0.6817 -3.4496 +64162TIP3 H2 4094 11.326 8.322 9.804 0.1727 -0.7628 -1.0538 +64163TIP3 OH2 4095 1.388 8.306 9.088 -0.1021 -1.0106 -0.1655 +64163TIP3 H1 4096 1.420 8.327 9.176 0.0433 1.9645 -0.8378 +64163TIP3 H2 4097 1.313 8.363 9.075 1.7605 1.0373 -3.0606 +64164TIP3 OH2 4098 10.390 10.403 8.821 0.3092 -0.3711 0.3947 +64164TIP3 H1 4099 10.299 10.408 8.792 0.0777 -1.5597 0.8585 +64164TIP3 H2 4100 10.386 10.358 8.905 1.2498 0.4068 0.8742 +64165TIP3 OH2 4101 3.959 11.226 11.436 0.0971 0.2360 0.1025 +64165TIP3 H1 4102 3.873 11.257 11.463 -0.5239 -1.6643 0.4619 +64165TIP3 H2 4103 4.020 11.291 11.470 -1.1760 1.6394 -0.1945 +64166TIP3 OH2 4104 7.011 5.441 15.599 0.0647 0.6318 -0.7449 +64166TIP3 H1 4105 7.000 5.395 15.515 -1.6036 -0.5213 0.0548 +64166TIP3 H2 4106 6.944 5.510 15.598 -1.9918 -1.1832 0.7293 +64167TIP3 OH2 4107 10.596 7.432 12.543 0.3475 -0.5023 -0.3903 +64167TIP3 H1 4108 10.541 7.397 12.613 -0.3475 -1.3674 -1.3269 +64167TIP3 H2 4109 10.591 7.527 12.553 1.1926 -0.6073 1.4059 +64168TIP3 OH2 4110 0.875 6.911 12.526 -0.4863 0.4629 0.3903 +64168TIP3 H1 4111 0.958 6.959 12.529 -1.0570 1.4266 2.9373 +64168TIP3 H2 4112 0.897 6.823 12.555 -0.1212 0.2691 -0.4385 +64169TIP3 OH2 4113 2.451 1.102 11.211 -0.0540 -0.5515 0.5262 +64169TIP3 H1 4114 2.526 1.097 11.153 -0.0903 -1.4609 0.5516 +64169TIP3 H2 4115 2.375 1.102 11.152 -0.0968 -1.6461 0.5707 +64170TIP3 OH2 4116 0.451 1.977 9.812 0.0552 -0.1636 -0.4441 +64170TIP3 H1 4117 0.483 2.067 9.811 0.5057 -0.3089 -0.0283 +64170TIP3 H2 4118 0.432 1.959 9.904 0.7064 -0.7297 -0.4028 +64171TIP3 OH2 4119 7.633 4.129 8.339 -0.7647 0.2175 0.0741 +64171TIP3 H1 4120 7.644 4.104 8.247 -0.4477 -2.7845 0.8161 +64171TIP3 H2 4121 7.716 4.105 8.380 -0.9465 1.4068 1.2057 +64172TIP3 OH2 4122 3.181 1.077 14.325 -0.4142 -0.8248 0.4181 +64172TIP3 H1 4123 3.234 1.033 14.260 -0.5066 -0.1781 -0.1062 +64172TIP3 H2 4124 3.231 1.155 14.349 -2.2011 1.2901 -2.0558 +64173TIP3 OH2 4125 4.156 3.924 13.216 0.2277 0.3807 -0.0040 +64173TIP3 H1 4126 4.158 3.949 13.309 0.8231 -1.1696 0.4370 +64173TIP3 H2 4127 4.064 3.931 13.191 -0.3489 -1.3555 1.3844 +64174TIP3 OH2 4128 1.695 3.056 14.986 -0.4561 -0.5865 -0.1197 +64174TIP3 H1 4129 1.740 2.981 15.025 -0.0840 0.2575 1.1512 +64174TIP3 H2 4130 1.766 3.111 14.953 -0.3835 1.1499 2.6260 +64175TIP3 OH2 4131 2.177 2.400 11.196 -0.3749 0.3096 0.7796 +64175TIP3 H1 4132 2.109 2.463 11.173 0.0274 0.4842 0.0303 +64175TIP3 H2 4133 2.132 2.334 11.248 -2.0582 -1.6957 -2.8776 +64176TIP3 OH2 4134 3.701 4.296 8.542 0.1789 0.0014 -0.0796 +64176TIP3 H1 4135 3.727 4.360 8.476 0.6544 1.3119 1.3062 +64176TIP3 H2 4136 3.664 4.224 8.492 1.0192 0.6892 -1.7994 +64177TIP3 OH2 4137 5.358 10.718 9.635 -0.0337 0.0540 -0.2787 +64177TIP3 H1 4138 5.367 10.640 9.581 1.9926 -0.8411 1.2089 +64177TIP3 H2 4139 5.446 10.755 9.639 -0.4245 0.9091 1.2020 +64178TIP3 OH2 4140 1.269 8.241 11.826 0.3661 0.3285 0.5197 +64178TIP3 H1 4141 1.184 8.263 11.787 0.8970 1.3490 -0.0916 +64178TIP3 H2 4142 1.316 8.194 11.757 0.5045 0.2212 0.6840 +64179TIP3 OH2 4143 9.162 9.892 15.429 0.7387 -0.3087 0.0765 +64179TIP3 H1 4144 9.142 9.799 15.431 -0.1234 -0.1487 -0.4504 +64179TIP3 H2 4145 9.168 9.914 15.336 0.8115 0.1817 0.1915 +64180TIP3 OH2 4146 2.055 1.252 12.438 0.0345 -0.3412 -0.7924 +64180TIP3 H1 4147 1.964 1.267 12.410 -0.1304 -1.7510 -1.1139 +64180TIP3 H2 4148 2.107 1.310 12.383 -0.5797 -0.4636 -1.5300 +64181TIP3 OH2 4149 11.233 7.182 14.061 0.1290 -0.4685 0.0324 +64181TIP3 H1 4150 11.302 7.179 13.995 -0.0817 -0.3341 -0.1948 +64181TIP3 H2 4151 11.223 7.091 14.090 -1.1625 -0.8818 -1.5605 +64182TIP3 OH2 4152 10.302 5.400 10.606 -0.3391 1.1121 -0.1318 +64182TIP3 H1 4153 10.387 5.439 10.587 0.1099 0.6257 0.8021 +64182TIP3 H2 4154 10.247 5.425 10.532 0.4007 2.0817 -0.3742 +64183TIP3 OH2 4155 2.504 9.571 8.968 0.2639 0.5026 -0.1688 +64183TIP3 H1 4156 2.587 9.589 9.013 -0.9173 2.9094 1.2050 +64183TIP3 H2 4157 2.488 9.648 8.914 0.5572 -1.4069 -3.2771 +64184TIP3 OH2 4158 10.237 1.363 13.263 -0.0092 0.6882 0.5539 +64184TIP3 H1 4159 10.204 1.448 13.233 1.0905 0.0330 -3.0026 +64184TIP3 H2 4160 10.323 1.382 13.301 -0.1237 1.2489 0.5369 +64185TIP3 OH2 4161 7.004 7.497 9.187 -0.4185 -0.2478 -0.4964 +64185TIP3 H1 4162 6.929 7.456 9.231 -2.1333 1.7925 -1.3129 +64185TIP3 H2 4163 7.018 7.443 9.109 -2.0132 0.1212 -1.0782 +64186TIP3 OH2 4164 10.965 1.122 13.429 0.4519 0.0659 -0.1233 +64186TIP3 H1 4165 10.916 1.203 13.418 -1.4896 -1.1492 -0.8596 +64186TIP3 H2 4166 11.056 1.146 13.413 -0.1626 1.9676 -0.9659 +64187TIP3 OH2 4167 4.700 11.018 9.364 0.0401 0.7514 0.4361 +64187TIP3 H1 4168 4.734 11.061 9.443 -0.7933 0.5522 0.9091 +64187TIP3 H2 4169 4.756 11.051 9.294 0.3686 1.4472 1.0068 +64188TIP3 OH2 4170 6.591 4.930 14.985 0.1793 0.0045 0.1016 +64188TIP3 H1 4171 6.560 5.012 14.947 -1.2987 -0.1215 0.9865 +64188TIP3 H2 4172 6.565 4.863 14.922 -1.6486 -0.1298 0.9640 +64189TIP3 OH2 4173 8.490 6.305 14.554 0.0237 -0.0746 0.8979 +64189TIP3 H1 4174 8.557 6.257 14.604 -0.5819 -2.8428 -0.7347 +64189TIP3 H2 4175 8.537 6.377 14.513 1.5203 -0.6273 1.5831 +64190TIP3 OH2 4176 4.409 2.185 14.176 -0.3433 -0.1632 0.0728 +64190TIP3 H1 4177 4.502 2.168 14.193 0.0235 0.0503 -1.5367 +64190TIP3 H2 4178 4.407 2.216 14.086 -2.0857 -1.1071 -0.2578 +64191TIP3 OH2 4179 8.224 10.713 8.654 -0.0251 -0.5794 0.1746 +64191TIP3 H1 4180 8.262 10.770 8.721 -1.4774 -0.4383 0.9326 +64191TIP3 H2 4181 8.276 10.730 8.576 0.3256 0.9177 0.6876 +64192TIP3 OH2 4182 4.470 10.456 13.070 -0.1892 0.2744 -0.0008 +64192TIP3 H1 4183 4.442 10.538 13.030 3.5825 1.5960 -0.2974 +64192TIP3 H2 4184 4.450 10.466 13.163 -0.5380 1.1634 -0.1650 +64193TIP3 OH2 4185 5.854 5.011 12.020 0.0226 -0.0009 0.2756 +64193TIP3 H1 4186 5.879 5.025 11.929 -1.5978 1.3281 -0.0119 +64193TIP3 H2 4187 5.895 4.927 12.044 -0.0762 -0.7169 -1.8826 +64194TIP3 OH2 4188 10.369 10.707 8.890 -0.3937 0.3707 -0.5216 +64194TIP3 H1 4189 10.434 10.646 8.854 -1.7795 -1.6805 0.2773 +64194TIP3 H2 4190 10.383 10.702 8.985 -1.0885 0.6255 -0.4071 +64195TIP3 OH2 4191 9.496 10.610 14.068 0.4197 -0.1625 0.9259 +64195TIP3 H1 4192 9.425 10.615 14.005 1.0476 -1.0052 0.1247 +64195TIP3 H2 4193 9.453 10.597 14.152 -0.4912 2.1487 0.8797 +64196TIP3 OH2 4194 5.515 2.351 13.576 0.1927 0.5735 -0.3809 +64196TIP3 H1 4195 5.597 2.393 13.549 0.5317 0.2228 0.0757 +64196TIP3 H2 4196 5.506 2.277 13.516 0.2689 0.5499 -0.3643 +64197TIP3 OH2 4197 3.044 4.185 12.702 -0.6884 0.0914 -0.3570 +64197TIP3 H1 4198 2.983 4.167 12.774 0.8547 0.6372 1.1610 +64197TIP3 H2 4199 3.019 4.272 12.671 0.2212 1.0168 1.3176 +64198TIP3 OH2 4200 7.305 7.415 15.319 -0.1938 0.0420 0.1138 +64198TIP3 H1 4201 7.220 7.396 15.359 -0.4481 1.9842 0.6266 +64198TIP3 H2 4202 7.364 7.425 15.393 0.4947 -1.2521 -0.2423 +64199TIP3 OH2 4203 10.406 1.089 13.847 -0.1899 0.3826 -0.2941 +64199TIP3 H1 4204 10.342 1.150 13.884 0.3899 -0.5581 2.5004 +64199TIP3 H2 4205 10.488 1.138 13.847 0.0303 0.0445 0.8001 +64200TIP3 OH2 4206 3.697 4.692 21.268 -0.4920 -0.5780 0.3633 +64200TIP3 H1 4207 3.626 4.673 21.206 -1.3249 1.1046 0.7261 +64200TIP3 H2 4208 3.698 4.618 21.327 0.7134 -2.5415 -1.9404 +64201TIP3 OH2 4209 1.259 1.947 10.273 0.0087 -0.2299 0.4428 +64201TIP3 H1 4210 1.178 1.941 10.222 0.4958 -1.7121 -0.1938 +64201TIP3 H2 4211 1.270 2.041 10.288 -1.8222 0.0102 0.5512 +64202TIP3 OH2 4212 5.507 11.564 15.213 0.1056 0.4146 -0.2203 +64202TIP3 H1 4213 5.463 11.628 15.268 -1.4931 -0.4954 -0.3933 +64202TIP3 H2 4214 5.438 11.527 15.158 1.1589 -0.7310 -0.8408 +64203TIP3 OH2 4215 11.157 7.372 13.828 0.2998 -0.1264 0.3679 +64203TIP3 H1 4216 11.164 7.279 13.805 -1.8480 -0.1828 -0.2890 +64203TIP3 H2 4217 11.176 7.419 13.746 -1.3020 -0.1159 -0.0278 +64204TIP3 OH2 4218 6.332 1.982 8.009 0.0708 0.4957 0.5972 +64204TIP3 H1 4219 6.360 2.027 7.930 0.5946 1.6600 1.4141 +64204TIP3 H2 4220 6.275 1.912 7.978 2.3667 -0.8160 -1.0198 +64205TIP3 OH2 4221 0.671 11.161 14.238 -0.2500 0.4660 -0.1380 +64205TIP3 H1 4222 0.635 11.249 14.245 0.3433 0.6357 1.0076 +64205TIP3 H2 4223 0.765 11.172 14.251 0.0494 -0.1498 -1.5914 +64206TIP3 OH2 4224 5.715 2.457 7.484 0.5455 -0.0397 -0.2759 +64206TIP3 H1 4225 5.746 2.412 7.405 0.0946 -0.5483 -0.1699 +64206TIP3 H2 4226 5.772 2.424 7.554 0.6797 0.0977 -0.3209 +64207TIP3 OH2 4227 1.949 9.494 13.027 0.3193 0.2744 0.5428 +64207TIP3 H1 4228 1.863 9.456 13.046 0.2736 1.1547 2.2770 +64207TIP3 H2 4229 1.961 9.479 12.933 -2.4074 1.4922 -0.1172 +64208TIP3 OH2 4230 2.631 4.527 10.983 -0.3281 -0.0102 0.2111 +64208TIP3 H1 4231 2.629 4.618 11.012 -0.7999 0.1019 -0.1469 +64208TIP3 H2 4232 2.546 4.492 11.009 -0.5627 -0.0475 -0.5650 +64209TIP3 OH2 4233 9.268 10.254 13.289 -0.2490 -0.1977 -0.0204 +64209TIP3 H1 4234 9.288 10.161 13.298 0.7876 0.1062 1.0888 +64209TIP3 H2 4235 9.190 10.267 13.344 0.3586 -0.1889 0.8634 +64210TIP3 OH2 4236 0.029 10.423 10.995 -0.0763 -0.6342 -0.9205 +64210TIP3 H1 4237 0.067 10.343 11.033 -0.5816 -1.3350 -1.8670 +64210TIP3 H2 4238 -0.054 10.395 10.958 -0.5363 0.4664 -0.7406 +64211TIP3 OH2 4239 2.803 11.076 10.051 0.0138 -0.8728 0.1991 +64211TIP3 H1 4240 2.727 11.128 10.073 -0.1490 -1.0876 0.1508 +64211TIP3 H2 4241 2.866 11.093 10.121 -0.5461 -1.6599 0.9164 +64212TIP3 OH2 4242 3.104 0.013 12.212 0.3622 -0.3435 -0.5960 +64212TIP3 H1 4243 3.093 0.027 12.118 -1.3046 0.9983 -0.2416 +64212TIP3 H2 4244 3.015 -0.004 12.244 0.2549 2.9700 1.2704 +64213TIP3 OH2 4245 7.573 2.241 16.406 0.2751 -0.0676 -0.6479 +64213TIP3 H1 4246 7.551 2.323 16.449 -1.0095 -0.5686 -0.2836 +64213TIP3 H2 4247 7.531 2.246 16.321 0.5466 -0.1748 -0.7886 +64214TIP3 OH2 4248 0.783 3.865 10.049 -0.2722 0.1705 0.2962 +64214TIP3 H1 4249 0.774 3.891 9.958 1.0702 2.0494 0.6522 +64214TIP3 H2 4250 0.695 3.871 10.085 -0.7018 0.0358 -0.7018 +64215TIP3 OH2 4251 5.749 10.228 10.321 -0.1196 0.3006 0.3954 +64215TIP3 H1 4252 5.720 10.179 10.244 2.9300 -0.7325 -0.2076 +64215TIP3 H2 4253 5.714 10.316 10.307 -0.0275 0.0281 -1.9791 +64216TIP3 OH2 4254 5.884 7.855 10.243 -0.3163 0.4281 0.3908 +64216TIP3 H1 4255 5.887 7.768 10.203 2.0465 0.4555 0.3334 +64216TIP3 H2 4256 5.794 7.885 10.229 -0.0560 -0.1113 -3.8021 +64217TIP3 OH2 4257 1.626 5.952 14.183 -0.4558 -0.3254 -0.5761 +64217TIP3 H1 4258 1.660 5.870 14.220 1.7088 0.9456 0.4336 +64217TIP3 H2 4259 1.643 5.944 14.089 0.5048 -0.7085 -0.3851 +64218TIP3 OH2 4260 5.819 4.797 14.863 -0.3390 -0.1339 0.2178 +64218TIP3 H1 4261 5.873 4.850 14.806 -2.0012 0.6681 -0.6898 +64218TIP3 H2 4262 5.832 4.833 14.950 -0.4353 0.9145 -0.1929 +64219TIP3 OH2 4263 5.319 3.107 11.523 -0.2132 -0.1344 0.2484 +64219TIP3 H1 4264 5.320 3.138 11.432 0.9378 0.9695 0.6240 +64219TIP3 H2 4265 5.229 3.120 11.551 0.1091 2.5324 0.2484 +64220TIP3 OH2 4266 0.975 9.723 13.868 -0.4998 0.4167 -0.1803 +64220TIP3 H1 4267 0.889 9.716 13.826 0.3434 0.7323 -2.0436 +64220TIP3 H2 4268 0.981 9.815 13.895 0.4747 1.3010 -3.0019 +64221TIP3 OH2 4269 8.350 9.073 10.532 0.5721 0.4546 -0.3873 +64221TIP3 H1 4270 8.270 9.052 10.582 0.9785 -0.0724 0.0547 +64221TIP3 H2 4271 8.364 8.996 10.477 0.6946 0.6109 -0.5723 +64222TIP3 OH2 4272 6.150 1.426 10.645 -0.9109 0.6794 0.1219 +64222TIP3 H1 4273 6.101 1.361 10.695 -2.0251 1.2040 -0.2464 +64222TIP3 H2 4274 6.174 1.381 10.564 -2.4890 0.9680 -0.5423 +64223TIP3 OH2 4275 7.815 9.411 12.719 -0.0054 -0.2570 0.1427 +64223TIP3 H1 4276 7.847 9.501 12.708 0.5736 -0.6052 -1.1781 +64223TIP3 H2 4277 7.851 9.363 12.645 1.0017 -1.9677 1.6423 +64224TIP3 OH2 4278 10.307 7.132 14.284 0.1476 0.1190 -0.5804 +64224TIP3 H1 4279 10.276 7.220 14.308 2.4683 0.5535 1.1842 +64224TIP3 H2 4280 10.343 7.143 14.196 -1.8384 0.2699 -1.4397 +64225TIP3 OH2 4281 7.581 4.501 13.481 -0.1978 -0.1092 -0.1131 +64225TIP3 H1 4282 7.545 4.413 13.479 0.9970 -0.6126 -1.4800 +64225TIP3 H2 4283 7.508 4.557 13.506 -1.1595 -1.4036 0.0609 +64226TIP3 OH2 4284 10.949 8.401 10.646 -0.3564 -0.6044 -0.6101 +64226TIP3 H1 4285 10.858 8.372 10.637 -0.3100 -0.9601 0.0007 +64226TIP3 H2 4286 10.997 8.349 10.581 -0.2621 -1.9922 0.5249 +64227TIP3 OH2 4287 8.053 7.165 15.992 0.5304 -0.4535 0.4629 +64227TIP3 H1 4288 8.032 7.127 15.907 1.3545 -0.4044 0.2238 +64227TIP3 H2 4289 7.968 7.180 16.034 0.1330 -0.8167 -0.2004 +64228TIP3 OH2 4290 11.526 1.299 7.796 0.6131 -0.2045 -0.1130 +64228TIP3 H1 4291 11.520 1.204 7.784 1.5583 -0.4278 0.9777 +64228TIP3 H2 4292 11.617 1.314 7.821 0.4930 1.0119 -0.3364 +64229TIP3 OH2 4293 4.688 2.222 13.831 0.2474 0.5413 -0.6031 +64229TIP3 H1 4294 4.758 2.244 13.893 0.8266 0.2142 -1.1255 +64229TIP3 H2 4295 4.689 2.126 13.829 -0.1456 0.5391 -0.7009 +64230TIP3 OH2 4296 6.571 2.581 16.170 -0.4815 0.4734 -0.2435 +64230TIP3 H1 4297 6.653 2.603 16.215 -1.0320 1.9537 0.0778 +64230TIP3 H2 4298 6.527 2.520 16.230 -0.5305 1.2734 0.5571 +64231TIP3 OH2 4299 10.041 8.838 13.817 0.1861 -0.1906 -0.3445 +64231TIP3 H1 4300 10.068 8.747 13.802 0.0530 -0.7600 2.4475 +64231TIP3 H2 4301 10.121 8.883 13.843 0.3107 0.6307 -1.9903 +64232TIP3 OH2 4302 10.488 10.141 11.064 -0.1086 -0.1222 -0.6849 +64232TIP3 H1 4303 10.530 10.123 11.148 -0.0955 -0.9796 -0.8649 +64232TIP3 H2 4304 10.456 10.055 11.035 0.1936 0.1068 -1.7152 +64233TIP3 OH2 4305 8.617 10.364 12.054 -0.2208 -0.7932 -0.0882 +64233TIP3 H1 4306 8.686 10.391 12.115 -0.8458 -0.7912 0.6289 +64233TIP3 H2 4307 8.540 10.349 12.110 -0.4314 -2.1409 -0.7007 +64234TIP3 OH2 4308 5.446 4.373 10.126 0.1054 -0.5765 0.2385 +64234TIP3 H1 4309 5.441 4.291 10.175 2.4457 -1.4613 -0.8488 +64234TIP3 H2 4310 5.485 4.435 10.187 -1.0193 -0.4445 0.8423 +64235TIP3 OH2 4311 9.151 10.867 10.418 -0.4355 -0.3556 0.1423 +64235TIP3 H1 4312 9.098 10.942 10.443 0.4816 -0.3008 2.0298 +64235TIP3 H2 4313 9.182 10.889 10.330 -2.8916 -0.0772 -0.7453 +64236TIP3 OH2 4314 6.638 9.643 14.162 -0.1164 -0.4292 0.3260 +64236TIP3 H1 4315 6.584 9.564 14.159 1.5427 -1.6120 -0.0002 +64236TIP3 H2 4316 6.637 9.669 14.255 1.2374 -2.2710 0.9010 +64237TIP3 OH2 4317 0.374 5.663 11.079 0.1016 -0.1036 0.1454 +64237TIP3 H1 4318 0.373 5.572 11.110 1.2619 1.0646 4.2463 +64237TIP3 H2 4319 0.336 5.713 11.151 2.5536 2.9802 -0.4952 +64238TIP3 OH2 4320 6.542 1.436 8.490 -0.2089 1.2097 0.1020 +64238TIP3 H1 4321 6.513 1.491 8.562 -0.0758 0.8722 0.4179 +64238TIP3 H2 4322 6.607 1.376 8.529 -0.5572 0.6428 -0.1693 +64239TIP3 OH2 4323 5.362 10.903 13.460 0.3886 0.8463 0.0288 +64239TIP3 H1 4324 5.337 10.832 13.519 -0.7230 0.2188 -1.1421 +64239TIP3 H2 4325 5.456 10.917 13.476 0.1482 0.5748 1.7764 +64240TIP3 OH2 4326 1.940 0.225 11.063 0.1347 0.2269 0.0692 +64240TIP3 H1 4327 1.869 0.218 11.126 -0.3516 0.0141 -0.4913 +64240TIP3 H2 4328 1.960 0.134 11.039 -1.7090 0.3408 -2.2801 +64241TIP3 OH2 4329 1.619 8.623 8.162 0.4667 0.4407 -0.5046 +64241TIP3 H1 4330 1.550 8.595 8.222 1.4117 -0.6387 0.0902 +64241TIP3 H2 4331 1.581 8.699 8.117 -0.6688 0.5915 0.6466 +64242TIP3 OH2 4332 0.994 0.405 15.553 0.0748 0.3388 -0.5054 +64242TIP3 H1 4333 1.077 0.414 15.507 -0.0669 -1.9732 -1.3271 +64242TIP3 H2 4334 1.012 0.341 15.622 -0.5772 1.2216 0.5081 +64243TIP3 OH2 4335 7.792 6.778 14.074 0.4135 0.3390 -0.2349 +64243TIP3 H1 4336 7.752 6.852 14.119 -0.9599 0.5478 -1.7096 +64243TIP3 H2 4337 7.793 6.708 14.139 -1.2492 0.6998 0.2263 +64244TIP3 OH2 4338 5.070 9.980 12.320 -0.3824 -0.0346 -0.1198 +64244TIP3 H1 4339 4.977 10.002 12.318 -0.4285 -0.2695 -1.8564 +64244TIP3 H2 4340 5.107 10.039 12.386 -1.5897 0.7428 -0.1123 +64245TIP3 OH2 4341 8.458 9.378 16.179 0.3382 0.1189 -0.0958 +64245TIP3 H1 4342 8.524 9.378 16.110 0.3481 1.1642 -0.0954 +64245TIP3 H2 4343 8.378 9.405 16.135 0.2094 0.1853 0.1811 +64246TIP3 OH2 4344 6.541 7.027 15.000 0.0736 0.5436 -0.2471 +64246TIP3 H1 4345 6.570 6.982 15.080 -0.7623 0.4398 0.0157 +64246TIP3 H2 4346 6.517 6.957 14.940 -1.1423 0.6051 0.1281 +64247TIP3 OH2 4347 10.760 4.902 8.095 0.7987 0.4517 -1.1096 +64247TIP3 H1 4348 10.844 4.925 8.136 -0.3279 1.1708 0.9765 +64247TIP3 H2 4349 10.750 4.809 8.114 -0.1914 0.9798 1.3940 +64248TIP3 OH2 4350 4.557 2.695 13.396 0.0524 0.1971 0.2327 +64248TIP3 H1 4351 4.490 2.760 13.375 -1.4998 -0.8624 1.6352 +64248TIP3 H2 4352 4.579 2.712 13.487 2.5542 1.2080 -0.4928 +64249TIP3 OH2 4353 4.939 0.725 14.981 -0.4388 -0.5793 -0.2625 +64249TIP3 H1 4354 5.004 0.667 15.020 -0.7350 -0.9817 -0.3563 +64249TIP3 H2 4355 4.946 0.709 14.887 -1.5492 -1.5752 -0.1896 +64250TIP3 OH2 4356 7.555 10.644 9.346 -0.4262 -0.2294 0.6771 +64250TIP3 H1 4357 7.616 10.660 9.418 1.0948 0.6412 -0.7334 +64250TIP3 H2 4358 7.580 10.557 9.313 -1.3437 -0.7746 1.3883 +64251TIP3 OH2 4359 10.344 3.381 11.110 0.1437 -0.4173 -0.6541 +64251TIP3 H1 4360 10.344 3.386 11.206 1.4747 0.5083 -0.6739 +64251TIP3 H2 4361 10.264 3.426 11.083 1.0524 1.7195 -0.0207 +64252TIP3 OH2 4362 1.932 9.744 13.484 0.3091 -0.8538 -0.0625 +64252TIP3 H1 4363 1.881 9.825 13.492 0.0165 -1.0449 0.0603 +64252TIP3 H2 4364 1.948 9.735 13.390 2.1287 0.4171 0.0963 +64253TIP3 OH2 4365 2.914 1.943 9.139 0.0830 0.0988 -0.1149 +64253TIP3 H1 4366 2.838 1.998 9.119 -0.0476 -0.4678 -1.2079 +64253TIP3 H2 4367 2.881 1.877 9.199 -1.1059 -2.0089 -2.8746 +64254TIP3 OH2 4368 11.058 5.739 10.228 0.2393 0.3752 -0.3548 +64254TIP3 H1 4369 10.990 5.680 10.260 0.9506 -0.7545 -0.8854 +64254TIP3 H2 4370 11.091 5.783 10.306 0.2981 -0.5773 0.1727 +64255TIP3 OH2 4371 1.039 4.281 7.612 -0.5695 -0.1887 -0.0568 +64255TIP3 H1 4372 0.968 4.284 7.548 -0.6681 -1.8591 -0.0750 +64255TIP3 H2 4373 1.017 4.350 7.675 -1.9598 -0.3662 -0.3184 +64256TIP3 OH2 4374 5.929 11.510 9.310 -0.9628 0.0203 -0.2473 +64256TIP3 H1 4375 5.899 11.421 9.327 -1.2171 0.2942 0.8039 +64256TIP3 H2 4376 5.924 11.519 9.215 -3.2876 -0.2912 -0.2123 +64257TIP3 OH2 4377 1.207 6.163 10.300 0.2163 -0.1655 -0.1629 +64257TIP3 H1 4378 1.167 6.234 10.250 1.9063 0.2778 -0.9680 +64257TIP3 H2 4379 1.253 6.208 10.372 -0.0543 -0.5844 0.2746 +64258TIP3 OH2 4380 7.192 8.229 8.346 -0.3218 -0.4885 -0.2182 +64258TIP3 H1 4381 7.208 8.183 8.428 -1.9496 0.5392 0.7264 +64258TIP3 H2 4382 7.097 8.231 8.337 -0.2889 1.6984 -0.7543 +64259TIP3 OH2 4383 3.950 0.967 15.322 -0.5498 0.3976 -0.0394 +64259TIP3 H1 4384 3.947 0.953 15.417 3.3509 -0.7147 0.0789 +64259TIP3 H2 4385 3.924 0.882 15.285 0.7673 -0.0980 0.1390 +64260TIP3 OH2 4386 3.975 4.245 11.528 -0.1231 0.1906 -0.0078 +64260TIP3 H1 4387 4.046 4.237 11.463 1.1426 -0.0112 1.3573 +64260TIP3 H2 4388 3.929 4.324 11.502 0.3878 0.1452 -1.1319 +64261TIP3 OH2 4389 10.171 6.273 12.196 -0.2203 -0.3233 -0.0565 +64261TIP3 H1 4390 10.229 6.237 12.129 0.7709 1.4221 -0.1901 +64261TIP3 H2 4391 10.130 6.348 12.154 -1.1608 -0.4309 0.6521 +64262TIP3 OH2 4392 6.436 6.892 13.418 0.0433 0.1615 0.2671 +64262TIP3 H1 4393 6.380 6.814 13.411 -0.3412 0.5419 -1.4256 +64262TIP3 H2 4394 6.461 6.895 13.510 -2.3354 -0.3145 1.0195 +64263TIP3 OH2 4395 9.156 5.093 15.207 0.0222 -0.9657 -0.7024 +64263TIP3 H1 4396 9.230 5.040 15.177 0.1375 -1.8906 1.0761 +64263TIP3 H2 4397 9.154 5.080 15.302 -0.2750 1.8381 -0.2279 +64264TIP3 OH2 4398 9.734 3.528 9.605 -0.0629 -0.3537 -0.1361 +64264TIP3 H1 4399 9.807 3.469 9.624 -0.4077 -0.9651 -0.7021 +64264TIP3 H2 4400 9.699 3.498 9.522 0.3687 1.2497 -0.9408 +64265TIP3 OH2 4401 9.536 11.592 15.041 -0.6426 -0.2194 -0.2236 +64265TIP3 H1 4402 9.482 11.572 14.965 -1.2187 -0.7217 0.3138 +64265TIP3 H2 4403 9.501 11.675 15.074 -0.9047 -0.3980 -0.0476 +64266TIP3 OH2 4404 10.335 6.363 8.439 -0.0969 -0.0991 -0.3934 +64266TIP3 H1 4405 10.289 6.279 8.442 0.0724 -0.2479 -1.3446 +64266TIP3 H2 4406 10.269 6.426 8.411 -0.3362 0.1831 0.7739 +64267TIP3 OH2 4407 0.412 6.834 9.080 -0.0517 -0.4369 -0.3266 +64267TIP3 H1 4408 0.475 6.789 9.136 1.4596 -1.5004 -2.7404 +64267TIP3 H2 4409 0.363 6.764 9.037 -0.9821 0.3465 -0.5976 +64268TIP3 OH2 4410 5.440 8.310 14.113 0.4093 -0.1836 -0.0194 +64268TIP3 H1 4411 5.504 8.314 14.041 1.7284 -0.3009 1.0945 +64268TIP3 H2 4412 5.372 8.251 14.081 -0.2292 1.5305 -2.0452 +64269TIP3 OH2 4413 3.483 7.252 10.578 -0.0346 -0.5429 -0.0596 +64269TIP3 H1 4414 3.470 7.173 10.525 -1.1555 0.0873 -0.7512 +64269TIP3 H2 4415 3.482 7.220 10.668 -1.2605 -1.2489 -0.2951 +64270TIP3 OH2 4416 3.493 8.321 12.166 0.1651 0.4324 0.0193 +64270TIP3 H1 4417 3.574 8.305 12.216 0.3616 -1.5452 -0.8113 +64270TIP3 H2 4418 3.523 8.331 12.076 -0.5155 -0.6722 -0.3474 +64271TIP3 OH2 4419 4.151 6.649 14.920 -0.7797 -0.0304 0.3258 +64271TIP3 H1 4420 4.187 6.682 15.002 -1.1111 1.3912 -0.0819 +64271TIP3 H2 4421 4.119 6.727 14.874 1.0912 -0.5082 -1.9977 +64272TIP3 OH2 4422 9.210 0.295 9.197 -0.0874 -0.0365 -0.1641 +64272TIP3 H1 4423 9.263 0.252 9.264 0.2246 1.5060 0.6052 +64272TIP3 H2 4424 9.272 0.311 9.125 -0.2906 -1.1554 -0.6188 +64273TIP3 OH2 4425 9.045 2.007 22.139 0.5624 0.2193 0.4841 +64273TIP3 H1 4426 9.048 1.939 22.206 0.4864 -0.2092 0.0545 +64273TIP3 H2 4427 9.098 1.972 22.068 -0.2713 0.1882 -0.1279 +64274TIP3 OH2 4428 0.141 6.571 12.762 -0.0605 0.0044 -0.4150 +64274TIP3 H1 4429 0.133 6.507 12.833 0.4979 0.2894 -0.0891 +64274TIP3 H2 4430 0.062 6.557 12.709 0.2924 -1.2786 -0.6350 +64275TIP3 OH2 4431 3.650 4.597 14.693 0.5294 -0.6806 0.2623 +64275TIP3 H1 4432 3.680 4.509 14.672 0.7113 -0.0353 -2.5144 +64275TIP3 H2 4433 3.563 4.584 14.730 0.5203 -2.0286 -0.1825 +64276TIP3 OH2 4434 1.575 11.417 7.423 -0.1880 -0.2547 -0.2017 +64276TIP3 H1 4435 1.669 11.403 7.430 0.0689 1.3025 -0.2476 +64276TIP3 H2 4436 1.557 11.415 7.329 0.2490 1.9546 -0.3725 +64277TIP3 OH2 4437 3.783 3.780 10.452 0.4234 0.1235 -0.4105 +64277TIP3 H1 4438 3.737 3.702 10.421 -0.5209 0.4797 0.0532 +64277TIP3 H2 4439 3.719 3.826 10.506 0.4236 2.0500 -1.9450 +64278TIP3 OH2 4440 6.164 9.771 13.376 0.3733 -0.5201 0.0427 +64278TIP3 H1 4441 6.216 9.802 13.449 -2.3784 -1.4931 2.6275 +64278TIP3 H2 4442 6.144 9.849 13.325 -0.4314 0.8524 2.3242 +64279TIP3 OH2 4443 2.930 5.511 11.188 -0.2500 0.1734 -0.1743 +64279TIP3 H1 4444 2.993 5.534 11.257 2.8291 0.9164 -2.9473 +64279TIP3 H2 4445 2.895 5.595 11.158 -1.3872 -0.1209 0.2846 +64280TIP3 OH2 4446 1.064 9.008 15.163 -0.1551 -0.0395 0.4098 +64280TIP3 H1 4447 0.998 8.956 15.209 -0.2827 0.6984 1.0886 +64280TIP3 H2 4448 1.097 8.950 15.094 -1.0973 -0.6188 0.4297 +64281TIP3 OH2 4449 6.589 8.246 14.071 0.2603 -0.2124 -0.3890 +64281TIP3 H1 4450 6.569 8.339 14.081 0.2056 -0.1834 -0.7365 +64281TIP3 H2 4451 6.527 8.215 14.005 -0.4513 -0.7514 0.5084 +64282TIP3 OH2 4452 3.724 0.100 10.549 -0.0826 0.4519 0.2570 +64282TIP3 H1 4453 3.707 0.132 10.460 -2.3990 0.2386 0.5481 +64282TIP3 H2 4454 3.724 0.179 10.603 -0.3365 0.4504 0.2632 +64283TIP3 OH2 4455 9.167 6.352 11.223 -0.2309 -0.5962 -0.0358 +64283TIP3 H1 4456 9.094 6.291 11.213 -1.0580 0.3781 -0.2250 +64283TIP3 H2 4457 9.128 6.428 11.267 0.7924 -0.2641 0.3102 +64284TIP3 OH2 4458 5.738 6.524 12.008 -0.0083 -0.0240 0.3491 +64284TIP3 H1 4459 5.685 6.564 12.077 -0.3732 -0.8190 0.5409 +64284TIP3 H2 4460 5.723 6.580 11.932 -0.6030 0.1361 0.5753 +64285TIP3 OH2 4461 11.102 3.463 12.012 -0.9125 -0.2878 0.1527 +64285TIP3 H1 4462 11.115 3.539 11.955 -0.0898 -0.2327 0.4039 +64285TIP3 H2 4463 11.168 3.400 11.982 0.2882 0.1444 1.7233 +64286TIP3 OH2 4464 4.521 4.618 12.109 -0.7028 -0.6655 0.5387 +64286TIP3 H1 4465 4.491 4.529 12.091 -1.0050 0.0353 -3.1617 +64286TIP3 H2 4466 4.551 4.651 12.025 3.5019 1.3606 2.5318 +64287TIP3 OH2 4467 7.336 1.655 13.856 -0.3436 -0.3816 0.1007 +64287TIP3 H1 4468 7.419 1.675 13.813 -0.0559 -1.7048 0.0173 +64287TIP3 H2 4469 7.359 1.611 13.937 -0.9528 0.0065 0.5008 +64288TIP3 OH2 4470 8.300 7.357 15.081 -0.3126 0.1627 -0.7594 +64288TIP3 H1 4471 8.355 7.432 15.056 0.4271 -0.1901 -0.2219 +64288TIP3 H2 4472 8.323 7.289 15.017 1.3555 -0.6388 0.6070 +64289TIP3 OH2 4473 4.661 2.967 11.221 -0.1790 0.1995 -0.2926 +64289TIP3 H1 4474 4.592 3.032 11.206 0.9929 0.8425 -3.8459 +64289TIP3 H2 4475 4.618 2.883 11.201 -0.3735 0.4276 -0.8587 +64290TIP3 OH2 4476 2.675 1.473 14.805 -0.1232 0.2770 0.3914 +64290TIP3 H1 4477 2.750 1.503 14.753 -0.2917 0.8812 0.4922 +64290TIP3 H2 4478 2.653 1.387 14.769 -0.8362 1.0830 -1.1515 +64291TIP3 OH2 4479 3.109 3.235 12.832 -0.0364 -0.2248 -0.0526 +64291TIP3 H1 4480 3.060 3.272 12.905 0.9714 2.3463 -0.5605 +64291TIP3 H2 4481 3.048 3.173 12.791 -2.4139 1.8258 0.1325 +64292TIP3 OH2 4482 2.690 10.959 13.004 -0.5665 0.9006 0.3941 +64292TIP3 H1 4483 2.611 10.968 12.951 -0.6990 1.2559 0.6487 +64292TIP3 H2 4484 2.658 10.940 13.092 -0.4003 1.9094 0.6821 +64293TIP3 OH2 4485 4.367 7.630 16.168 -0.1824 -0.5758 0.0388 +64293TIP3 H1 4486 4.387 7.709 16.218 -0.4556 -1.0053 0.8423 +64293TIP3 H2 4487 4.280 7.604 16.198 0.4013 -1.8796 0.7330 +64294TIP3 OH2 4488 8.209 2.786 10.369 -0.6298 0.2503 0.2209 +64294TIP3 H1 4489 8.240 2.701 10.339 0.8373 1.1110 -0.8469 +64294TIP3 H2 4490 8.229 2.787 10.462 0.9074 0.0466 -0.0782 +64295TIP3 OH2 4491 3.794 11.456 9.647 -0.3533 0.0991 -0.3085 +64295TIP3 H1 4492 3.706 11.496 9.653 0.0183 0.8262 0.6103 +64295TIP3 H2 4493 3.801 11.428 9.556 -2.0217 -1.1103 -0.1127 +64296TIP3 OH2 4494 1.182 2.386 15.283 0.0537 0.5513 0.0755 +64296TIP3 H1 4495 1.213 2.441 15.211 0.1943 0.1885 -0.1432 +64296TIP3 H2 4496 1.089 2.372 15.263 0.5023 -1.0795 -1.0499 +64297TIP3 OH2 4497 8.144 7.233 12.823 0.1064 0.5169 -0.3779 +64297TIP3 H1 4498 8.183 7.298 12.882 -1.7901 1.2651 0.1328 +64297TIP3 H2 4499 8.198 7.155 12.833 0.2974 0.8772 1.7734 +64298TIP3 OH2 4500 10.032 8.308 10.719 0.3937 0.2053 0.6440 +64298TIP3 H1 4501 10.063 8.351 10.799 1.4075 1.2738 -0.2908 +64298TIP3 H2 4502 9.987 8.377 10.671 0.5099 -0.2301 -0.0914 +64299TIP3 OH2 4503 1.209 5.628 9.190 -0.1454 -0.2406 0.1833 +64299TIP3 H1 4504 1.235 5.537 9.180 -0.6588 -0.6105 1.9192 +64299TIP3 H2 4505 1.119 5.632 9.159 -0.3919 -0.5083 0.8538 +64300TIP3 OH2 4506 8.038 1.070 15.765 0.2366 0.1452 0.8242 +64300TIP3 H1 4507 7.984 0.992 15.751 0.4518 0.0684 0.3930 +64300TIP3 H2 4508 7.978 1.143 15.752 0.5474 0.1008 -1.2461 +64301TIP3 OH2 4509 7.429 11.595 14.454 0.2428 0.0445 0.4901 +64301TIP3 H1 4510 7.342 11.628 14.433 0.6829 1.9969 1.4457 +64301TIP3 H2 4511 7.451 11.535 14.383 -0.5987 1.9352 -1.4390 +64302TIP3 OH2 4512 3.317 4.567 13.140 -0.1614 0.5844 0.0160 +64302TIP3 H1 4513 3.340 4.649 13.182 1.0512 0.1906 0.1530 +64302TIP3 H2 4514 3.401 4.524 13.123 -0.7786 -1.8202 2.3265 +64303TIP3 OH2 4515 8.183 1.759 8.889 0.2196 -0.2238 -0.1396 +64303TIP3 H1 4516 8.154 1.846 8.862 0.9677 -0.4373 -1.7303 +64303TIP3 H2 4517 8.278 1.765 8.895 0.2424 -0.8104 0.1893 +64304TIP3 OH2 4518 5.855 3.377 8.567 -0.0155 -0.3264 -0.2270 +64304TIP3 H1 4519 5.783 3.315 8.563 -0.5798 0.2866 0.3490 +64304TIP3 H2 4520 5.918 3.344 8.502 -0.8797 -0.7651 -0.8646 +64305TIP3 OH2 4521 10.485 0.831 13.549 0.6176 0.0851 0.2695 +64305TIP3 H1 4522 10.414 0.891 13.527 1.3309 0.2546 -1.7949 +64305TIP3 H2 4523 10.461 0.749 13.507 1.0609 -0.2219 0.6050 +64306TIP3 OH2 4524 8.931 2.481 8.200 0.0768 0.0364 -0.1370 +64306TIP3 H1 4525 8.848 2.520 8.172 1.0223 0.3842 -2.7377 +64306TIP3 H2 4526 8.998 2.532 8.155 1.7862 0.1536 2.3654 +64307TIP3 OH2 4527 2.435 9.413 9.497 -0.2008 0.5100 0.6166 +64307TIP3 H1 4528 2.482 9.482 9.544 1.6292 0.9985 -1.7333 +64307TIP3 H2 4529 2.348 9.449 9.483 0.7202 2.4486 -0.5902 +64308TIP3 OH2 4530 5.565 11.379 17.688 -0.3766 -0.2555 -0.2170 +64308TIP3 H1 4531 5.617 11.379 17.607 0.5048 0.8758 0.3095 +64308TIP3 H2 4532 5.626 11.411 17.755 -1.4510 0.0425 0.6414 +64309TIP3 OH2 4533 7.070 11.608 9.861 -0.4799 -0.1602 1.2600 +64309TIP3 H1 4534 7.037 11.534 9.912 -1.2922 -0.2999 0.5554 +64309TIP3 H2 4535 6.991 11.657 9.836 -0.0583 0.1766 0.5500 +64310TIP3 OH2 4536 7.873 8.520 14.658 -0.3025 -0.3333 -0.7845 +64310TIP3 H1 4537 7.901 8.438 14.697 -0.4614 0.1255 0.3474 +64310TIP3 H2 4538 7.947 8.549 14.605 1.0032 0.3183 1.2800 +64311TIP3 OH2 4539 4.530 7.199 12.106 0.5029 0.3075 0.4295 +64311TIP3 H1 4540 4.516 7.191 12.200 0.8592 0.8867 0.5325 +64311TIP3 H2 4541 4.494 7.118 12.070 2.0015 -0.7712 1.2409 +64312TIP3 OH2 4542 1.872 10.028 11.447 -0.4077 -0.6191 -0.0329 +64312TIP3 H1 4543 1.823 9.950 11.420 -1.3194 0.0564 -0.3695 +64312TIP3 H2 4544 1.859 10.032 11.542 -3.3161 1.0108 -0.3787 +64313TIP3 OH2 4545 1.130 2.420 13.797 -0.1124 0.0860 -0.1986 +64313TIP3 H1 4546 1.056 2.393 13.743 -2.2302 1.6725 1.7084 +64313TIP3 H2 4547 1.154 2.506 13.764 1.4179 -0.6941 -1.2415 +64314TIP3 OH2 4548 7.694 5.775 9.129 -0.1377 -0.0004 0.4767 +64314TIP3 H1 4549 7.717 5.850 9.074 -1.5373 -0.6373 -1.0776 +64314TIP3 H2 4550 7.768 5.715 9.120 0.6128 0.8115 1.0617 +64315TIP3 OH2 4551 1.641 8.626 14.570 -0.4014 0.2743 -0.4629 +64315TIP3 H1 4552 1.664 8.703 14.517 -0.1639 1.0768 0.7673 +64315TIP3 H2 4553 1.709 8.562 14.549 0.1280 0.8553 -0.5731 +64316TIP3 OH2 4554 10.588 7.761 14.832 0.0301 -1.0388 -0.2196 +64316TIP3 H1 4555 10.611 7.847 14.866 0.7774 -2.0094 1.9596 +64316TIP3 H2 4556 10.513 7.734 14.885 0.1352 -1.9170 -0.5047 +64317TIP3 OH2 4557 1.168 3.564 12.398 -0.6638 0.1372 -0.5293 +64317TIP3 H1 4558 1.126 3.514 12.329 0.8628 -1.2389 -0.5178 +64317TIP3 H2 4559 1.097 3.587 12.458 -1.5769 -1.1159 -1.0977 +64318TIP3 OH2 4560 0.920 9.939 7.418 -0.5947 0.4074 0.0186 +64318TIP3 H1 4561 0.906 10.022 7.464 -1.4780 0.7998 -0.9170 +64318TIP3 H2 4562 0.878 9.951 7.332 1.3746 -0.1514 -1.0775 +64319TIP3 OH2 4563 10.068 1.011 14.885 -0.0318 0.3337 -0.2378 +64319TIP3 H1 4564 10.098 1.018 14.975 0.3899 -0.7363 -0.2828 +64319TIP3 H2 4565 10.006 0.938 14.885 -1.1314 1.2344 -0.5461 +64320TIP3 OH2 4566 6.374 8.829 15.582 0.1717 -0.0818 -0.1083 +64320TIP3 H1 4567 6.318 8.756 15.556 0.0623 0.3172 -1.0633 +64320TIP3 H2 4568 6.454 8.789 15.614 -0.5350 -0.6550 0.9988 +64321TIP3 OH2 4569 8.142 6.137 10.656 0.1388 -0.8890 -0.2336 +64321TIP3 H1 4570 8.086 6.112 10.583 1.0807 -1.6809 -0.7037 +64321TIP3 H2 4571 8.086 6.129 10.734 -0.4378 -1.5042 -0.7012 +64322TIP3 OH2 4572 7.821 4.416 8.315 0.3535 0.4112 0.0423 +64322TIP3 H1 4573 7.830 4.326 8.347 -1.4080 0.2770 0.3015 +64322TIP3 H2 4574 7.909 4.453 8.322 1.0621 -1.2053 0.1742 +64323TIP3 OH2 4575 3.462 9.549 11.254 -0.0567 -0.2677 -0.2650 +64323TIP3 H1 4576 3.382 9.598 11.235 -0.0383 -0.1778 -0.1116 +64323TIP3 H2 4577 3.498 9.591 11.332 0.9497 0.6883 -1.1972 +64324TIP3 OH2 4578 1.173 0.241 11.915 -0.2482 0.1755 0.0297 +64324TIP3 H1 4579 1.198 0.262 12.005 -1.3929 0.3049 0.3290 +64324TIP3 H2 4580 1.122 0.160 11.922 0.7138 -0.5099 -0.6527 +64325TIP3 OH2 4581 1.846 9.026 12.840 0.2223 -0.1521 -0.1953 +64325TIP3 H1 4582 1.854 8.987 12.927 1.6473 1.9776 0.6926 +64325TIP3 H2 4583 1.882 9.114 12.849 -0.4567 0.4731 -2.7344 +64326TIP3 OH2 4584 6.133 2.944 15.287 0.7399 -0.2922 0.2599 +64326TIP3 H1 4585 6.162 2.923 15.198 0.9370 0.6958 0.0749 +64326TIP3 H2 4586 6.162 3.034 15.301 -1.9567 0.7147 0.1366 +64327TIP3 OH2 4587 10.038 9.129 14.914 -0.4212 -0.4156 0.0940 +64327TIP3 H1 4588 10.071 9.044 14.884 -0.5912 -0.1855 -0.7975 +64327TIP3 H2 4589 9.956 9.141 14.865 -1.0133 -0.2679 1.0933 +64328TIP3 OH2 4590 8.443 1.315 15.963 -0.3507 0.3644 -0.9370 +64328TIP3 H1 4591 8.504 1.269 15.906 0.0168 1.8192 -1.7893 +64328TIP3 H2 4592 8.467 1.408 15.954 -1.8965 0.8634 -0.3423 +64329TIP3 OH2 4593 8.342 6.149 9.649 0.3892 -0.8684 -0.3201 +64329TIP3 H1 4594 8.358 6.060 9.681 0.0309 -1.1278 -0.8473 +64329TIP3 H2 4595 8.364 6.145 9.556 1.3588 -0.1418 -0.1323 +64330TIP3 OH2 4596 6.062 6.926 13.328 0.6093 -0.3438 0.4503 +64330TIP3 H1 4597 6.121 6.870 13.278 0.3636 -0.6934 0.5483 +64330TIP3 H2 4598 5.982 6.875 13.336 -0.7852 1.1838 -2.1562 +64331TIP3 OH2 4599 8.384 7.377 16.015 0.4803 0.7393 -0.2949 +64331TIP3 H1 4600 8.397 7.471 16.022 -0.6597 0.8490 0.7798 +64331TIP3 H2 4601 8.398 7.344 16.104 0.3982 -0.0395 -0.5569 +64332TIP3 OH2 4602 2.998 2.237 13.956 -0.3777 -0.3530 0.2493 +64332TIP3 H1 4603 2.944 2.180 13.901 0.2389 -1.3639 0.6708 +64332TIP3 H2 4604 3.013 2.315 13.903 -1.6771 -0.3457 -0.1357 +64333TIP3 OH2 4605 11.410 10.361 13.166 0.2571 0.3159 0.2855 +64333TIP3 H1 4606 11.405 10.291 13.101 2.4030 1.4035 -1.1732 +64333TIP3 H2 4607 11.458 10.322 13.240 0.3591 -0.1014 0.0044 +64334TIP3 OH2 4608 2.380 9.868 14.442 0.0891 0.6701 0.1895 +64334TIP3 H1 4609 2.447 9.815 14.399 -1.5644 0.5501 -2.4700 +64334TIP3 H2 4610 2.375 9.948 14.390 1.6850 3.1081 3.4077 +64335TIP3 OH2 4611 0.887 2.126 11.666 -0.0229 -0.3981 0.2682 +64335TIP3 H1 4612 0.893 2.103 11.573 -1.3681 3.1588 -0.8515 +64335TIP3 H2 4613 0.815 2.189 11.671 0.0003 -0.4555 3.7635 +64336TIP3 OH2 4614 2.834 7.605 15.521 -0.2086 -0.3384 -0.0005 +64336TIP3 H1 4615 2.855 7.561 15.438 -0.7876 -0.1042 -0.2753 +64336TIP3 H2 4616 2.783 7.682 15.495 -0.0619 -0.0507 0.5504 +64337TIP3 OH2 4617 7.844 8.922 12.545 -0.1469 -0.3391 -0.4763 +64337TIP3 H1 4618 7.783 8.994 12.527 -0.6037 -0.8794 -1.1479 +64337TIP3 H2 4619 7.929 8.954 12.517 -0.6671 -0.7764 -2.7235 +64338TIP3 OH2 4620 2.144 9.858 12.128 0.0553 -0.0920 0.0482 +64338TIP3 H1 4621 2.181 9.927 12.182 -0.3358 0.7937 -0.7874 +64338TIP3 H2 4622 2.057 9.842 12.165 0.3062 -0.4495 0.4993 +64339TIP3 OH2 4623 7.696 8.433 9.712 -0.7603 0.1351 -0.4150 +64339TIP3 H1 4624 7.747 8.369 9.663 1.0602 -0.1131 1.6498 +64339TIP3 H2 4625 7.717 8.416 9.804 -0.9292 3.0838 0.2791 +64340TIP3 OH2 4626 6.691 1.118 15.580 -0.7139 -0.1882 -0.8243 +64340TIP3 H1 4627 6.677 1.094 15.672 0.7375 0.7700 -0.3255 +64340TIP3 H2 4628 6.645 1.201 15.569 2.2577 1.7465 0.1794 +64341TIP3 OH2 4629 7.254 3.826 16.349 -0.4322 0.3040 0.3141 +64341TIP3 H1 4630 7.252 3.897 16.284 0.3509 0.3902 0.3804 +64341TIP3 H2 4631 7.345 3.822 16.378 -0.4136 -0.9002 0.1363 +64342TIP3 OH2 4632 6.696 3.350 10.378 -0.2381 0.1677 -0.2019 +64342TIP3 H1 4633 6.628 3.283 10.391 0.6774 -1.0160 -1.3577 +64342TIP3 H2 4634 6.731 3.332 10.291 3.6166 -1.1832 1.4329 +64343TIP3 OH2 4635 10.178 6.663 15.377 0.7367 -0.0622 0.0049 +64343TIP3 H1 4636 10.251 6.720 15.355 -1.5871 2.5778 -1.6652 +64343TIP3 H2 4637 10.208 6.613 15.453 4.1008 1.0242 -0.4471 +64344TIP3 OH2 4638 3.952 5.548 8.659 0.3027 -0.6263 0.5193 +64344TIP3 H1 4639 3.904 5.594 8.727 -0.7524 -1.0401 0.0937 +64344TIP3 H2 4640 3.984 5.468 8.701 -0.7363 -1.1026 0.4434 +64345TIP3 OH2 4641 2.383 4.242 12.261 0.4807 -0.2372 0.0268 +64345TIP3 H1 4642 2.339 4.327 12.260 0.7717 -0.0863 -0.5940 +64345TIP3 H2 4643 2.476 4.264 12.265 0.5037 -0.5597 1.9968 +64346TIP3 OH2 4644 5.174 4.229 12.964 -0.5585 0.2314 0.4117 +64346TIP3 H1 4645 5.189 4.170 12.890 -1.8851 0.1776 0.1719 +64346TIP3 H2 4646 5.119 4.299 12.929 0.3519 1.2179 0.8927 +64347TIP3 OH2 4647 1.318 6.853 13.881 -0.0956 0.0415 0.1406 +64347TIP3 H1 4648 1.395 6.842 13.826 -0.3878 -1.3105 -0.0527 +64347TIP3 H2 4649 1.351 6.845 13.970 0.1467 0.6166 0.1060 +64348TIP3 OH2 4650 4.072 2.351 8.991 0.5489 0.4819 -0.3616 +64348TIP3 H1 4651 4.013 2.281 8.963 -1.2233 1.2991 1.0609 +64348TIP3 H2 4652 4.068 2.348 9.087 0.7952 2.1978 -0.2580 +64349TIP3 OH2 4653 5.577 2.616 11.883 0.3754 0.1292 0.2583 +64349TIP3 H1 4654 5.618 2.556 11.821 -0.0504 -0.5612 0.6211 +64349TIP3 H2 4655 5.509 2.563 11.926 1.8321 0.0282 2.6152 +64350TIP3 OH2 4656 10.671 0.191 11.730 -0.2246 -0.0850 0.4757 +64350TIP3 H1 4657 10.741 0.167 11.670 1.6056 -0.2049 2.5052 +64350TIP3 H2 4658 10.716 0.216 11.811 -2.5034 0.6622 1.6264 +64351TIP3 OH2 4659 5.326 1.314 10.474 0.2384 0.1170 -0.1938 +64351TIP3 H1 4660 5.297 1.233 10.432 0.0400 0.3087 -0.4332 +64351TIP3 H2 4661 5.294 1.383 10.416 -0.7772 0.4275 0.7043 +64352TIP3 OH2 4662 4.222 8.478 12.350 -0.1560 -0.2579 0.5400 +64352TIP3 H1 4663 4.173 8.453 12.272 0.7190 1.3501 -0.5968 +64352TIP3 H2 4664 4.155 8.512 12.410 -0.5128 2.5548 -1.2436 +64353TIP3 OH2 4665 3.927 3.096 12.690 -0.6861 0.8662 0.3685 +64353TIP3 H1 4666 3.904 3.073 12.599 0.3052 2.1624 -0.2479 +64353TIP3 H2 4667 3.872 3.172 12.709 -0.8255 0.6499 0.8361 +64354TIP3 OH2 4668 6.986 4.106 9.142 -0.4269 -0.2018 0.1927 +64354TIP3 H1 4669 6.917 4.088 9.206 -0.5048 0.9558 0.4551 +64354TIP3 H2 4670 6.940 4.107 9.058 -0.5370 -0.5352 0.2481 +64355TIP3 OH2 4671 0.813 2.672 11.044 -0.1588 0.6539 -0.5465 +64355TIP3 H1 4672 0.878 2.742 11.049 -0.6907 1.0524 3.1885 +64355TIP3 H2 4673 0.729 2.718 11.044 -0.4914 0.0475 0.3103 +64356TIP3 OH2 4674 10.939 7.324 8.841 0.4950 -0.4625 0.6719 +64356TIP3 H1 4675 11.001 7.356 8.776 1.3322 0.4898 1.8928 +64356TIP3 H2 4676 10.894 7.402 8.872 0.6618 -0.7937 1.7816 +64357TIP3 OH2 4677 4.159 5.844 11.475 -0.7675 -0.0331 -0.0799 +64357TIP3 H1 4678 4.222 5.835 11.547 0.7372 -0.2516 -1.3636 +64357TIP3 H2 4679 4.098 5.911 11.505 0.5387 0.7545 0.9243 +64358TIP3 OH2 4680 4.109 2.052 9.244 -0.3437 0.0527 -0.0091 +64358TIP3 H1 4681 4.192 2.013 9.271 0.3120 1.2363 -0.2656 +64358TIP3 H2 4682 4.071 1.987 9.183 -0.1985 -1.0338 1.0194 +64359TIP3 OH2 4683 1.397 7.966 9.266 0.2958 0.4647 -0.4318 +64359TIP3 H1 4684 1.423 7.925 9.348 2.1889 2.5124 0.1121 +64359TIP3 H2 4685 1.478 8.003 9.231 -0.8611 1.6519 -2.0313 +64360TIP3 OH2 4686 6.095 0.343 13.898 -0.1881 -0.5492 0.1513 +64360TIP3 H1 4687 6.040 0.286 13.844 -0.4685 0.9328 -1.1792 +64360TIP3 H2 4688 6.182 0.335 13.859 -0.0911 -0.5434 0.3659 +64361TIP3 OH2 4689 6.284 0.328 15.226 0.6650 0.5424 0.3709 +64361TIP3 H1 4690 6.339 0.253 15.247 -1.3493 -0.2091 3.9068 +64361TIP3 H2 4691 6.222 0.295 15.161 0.6059 -0.4863 0.9301 +64362TIP3 OH2 4692 0.134 7.693 10.365 -0.1850 -0.6255 0.2208 +64362TIP3 H1 4693 0.164 7.604 10.385 -1.3464 -1.4489 -1.4267 +64362TIP3 H2 4694 0.211 7.737 10.328 0.1328 -1.3002 0.0578 +64363TIP3 OH2 4695 5.281 4.206 15.063 0.3246 0.0270 -0.3140 +64363TIP3 H1 4696 5.374 4.187 15.051 0.6000 1.9101 -1.6664 +64363TIP3 H2 4697 5.237 4.122 15.047 1.8235 -1.3817 2.2772 +64364TIP3 OH2 4698 1.145 1.164 10.796 0.1756 0.3477 0.0594 +64364TIP3 H1 4699 1.075 1.145 10.858 0.7383 -2.2072 0.0200 +64364TIP3 H2 4700 1.102 1.216 10.728 -1.6692 -0.9389 0.1430 +64365TIP3 OH2 4701 9.194 9.675 14.796 0.1414 0.4167 -0.5196 +64365TIP3 H1 4702 9.260 9.664 14.728 -0.6142 -0.9751 -1.0688 +64365TIP3 H2 4703 9.176 9.587 14.827 -0.3918 0.9147 0.6664 +64366TIP3 OH2 4704 5.014 0.387 14.741 -0.0120 -0.0321 -0.0691 +64366TIP3 H1 4705 5.000 0.477 14.712 -0.1968 -0.1684 -0.4067 +64366TIP3 H2 4706 5.096 0.361 14.698 -0.0968 -0.1123 -0.1834 +64367TIP3 OH2 4707 6.124 0.041 16.424 -0.0292 0.5205 0.1558 +64367TIP3 H1 4708 6.193 0.038 16.492 0.4200 0.1434 -0.3077 +64367TIP3 H2 4709 6.107 0.134 16.411 1.6608 0.7230 -0.9713 +64368TIP3 OH2 4710 8.183 8.182 15.065 -0.2241 0.4875 0.0890 +64368TIP3 H1 4711 8.099 8.194 15.110 0.0177 2.8749 0.0570 +64368TIP3 H2 4712 8.208 8.271 15.039 1.2850 -0.4253 -1.8025 +64369TIP3 OH2 4713 3.222 1.719 14.505 -0.2304 -0.0555 -0.0292 +64369TIP3 H1 4714 3.288 1.789 14.501 0.1294 -0.4452 -1.6857 +64369TIP3 H2 4715 3.264 1.650 14.556 0.5545 -0.1818 -0.8206 +64370TIP3 OH2 4716 1.515 1.393 11.829 0.3847 0.0912 0.3781 +64370TIP3 H1 4717 1.517 1.462 11.895 -1.1284 1.3144 -0.7634 +64370TIP3 H2 4718 1.561 1.319 11.869 -0.6012 0.7289 2.8451 +64371TIP3 OH2 4719 9.566 8.304 14.445 0.5512 0.1943 -0.0185 +64371TIP3 H1 4720 9.579 8.313 14.350 -0.9986 0.8904 -0.2012 +64371TIP3 H2 4721 9.527 8.387 14.471 -0.1339 -0.4302 1.0155 +64372TIP3 OH2 4722 3.137 5.425 13.739 0.0378 0.8243 0.1872 +64372TIP3 H1 4723 3.195 5.430 13.815 2.4685 -1.8289 -1.2708 +64372TIP3 H2 4724 3.156 5.505 13.690 3.1789 -0.2245 -0.5559 +64373TIP3 OH2 4725 1.147 2.215 14.495 0.4318 0.4745 -0.3311 +64373TIP3 H1 4726 1.116 2.232 14.406 1.5980 -1.3031 -1.1307 +64373TIP3 H2 4727 1.114 2.128 14.517 1.0779 0.4286 0.5386 +64374TIP3 OH2 4728 9.869 5.942 10.971 0.7386 0.8381 -0.0852 +64374TIP3 H1 4729 9.922 6.009 10.928 -1.2717 0.7979 -2.9313 +64374TIP3 H2 4730 9.779 5.965 10.949 -0.0845 -2.1921 -0.3273 +64375TIP3 OH2 4731 0.929 7.845 9.378 0.0533 -0.1221 -0.2579 +64375TIP3 H1 4732 0.857 7.869 9.437 0.2552 0.3427 -0.1987 +64375TIP3 H2 4733 0.929 7.749 9.379 0.4596 -0.1291 1.0032 +64376TIP3 OH2 4734 7.315 5.777 11.577 0.1685 0.5850 0.2679 +64376TIP3 H1 4735 7.395 5.728 11.592 -0.2720 0.3625 2.1001 +64376TIP3 H2 4736 7.255 5.714 11.537 0.8617 0.7543 -1.1072 +64377TIP3 OH2 4737 7.315 0.952 11.516 -0.1441 -0.3999 0.4967 +64377TIP3 H1 4738 7.408 0.971 11.516 -0.2556 0.1538 0.5605 +64377TIP3 H2 4739 7.308 0.867 11.472 0.4833 -0.9462 1.4060 +64378TIP3 OH2 4740 10.199 4.057 13.177 -0.4897 -0.0752 0.1038 +64378TIP3 H1 4741 10.259 4.067 13.250 -0.1098 1.3783 -0.3719 +64378TIP3 H2 4742 10.115 4.090 13.209 -0.1357 1.3149 -0.3164 +64379TIP3 OH2 4743 6.558 2.517 15.778 -0.4041 0.0921 0.1577 +64379TIP3 H1 4744 6.578 2.570 15.701 1.9362 0.1492 0.7115 +64379TIP3 H2 4745 6.463 2.524 15.788 -0.6200 1.1609 -1.9132 +64380TIP3 OH2 4746 4.644 10.999 8.530 0.0490 0.1982 -0.3490 +64380TIP3 H1 4747 4.680 10.945 8.459 0.8723 -0.4661 0.5410 +64380TIP3 H2 4748 4.613 11.078 8.487 1.4392 0.2384 -1.3302 +64381TIP3 OH2 4749 10.994 9.846 9.900 0.0487 0.1089 -0.0501 +64381TIP3 H1 4750 11.075 9.811 9.863 0.7204 -1.1819 2.3874 +64381TIP3 H2 4751 10.946 9.769 9.929 -2.0203 0.8763 -1.2732 +64382TIP3 OH2 4752 0.091 10.176 9.822 -0.0690 0.4086 -0.9904 +64382TIP3 H1 4753 0.013 10.198 9.874 0.3376 -1.5183 0.5613 +64382TIP3 H2 4754 0.057 10.118 9.753 0.1568 -2.2204 0.9568 +64383TIP3 OH2 4755 6.066 8.669 13.757 -0.0058 0.1090 0.0346 +64383TIP3 H1 4756 6.160 8.672 13.740 0.0483 0.1934 0.3444 +64383TIP3 H2 4757 6.031 8.615 13.686 0.3662 -0.4798 0.2871 +64384TIP3 OH2 4758 0.456 2.168 11.373 -0.0918 0.7275 -0.0771 +64384TIP3 H1 4759 0.396 2.160 11.447 -0.2246 1.3183 -0.1111 +64384TIP3 H2 4760 0.441 2.089 11.321 -1.1407 1.0526 -0.2933 +64385TIP3 OH2 4761 4.871 0.427 10.285 -0.2901 0.1616 0.2756 +64385TIP3 H1 4762 4.896 0.407 10.194 -2.4751 2.6253 -1.0065 +64385TIP3 H2 4763 4.821 0.350 10.314 1.2013 -1.0447 -0.2195 +64386TIP3 OH2 4764 11.556 10.586 8.193 -0.0358 0.1332 0.7919 +64386TIP3 H1 4765 11.521 10.533 8.122 1.4324 1.1601 -0.7817 +64386TIP3 H2 4766 11.507 10.668 8.188 0.2056 0.2816 0.8435 +64387TIP3 OH2 4767 9.926 2.729 13.013 -0.0425 -0.2892 0.6813 +64387TIP3 H1 4768 10.017 2.748 12.994 -0.0109 0.4655 1.5117 +64387TIP3 H2 4769 9.929 2.652 13.070 0.0177 -0.7986 0.0021 +64388TIP3 OH2 4770 5.966 6.759 9.785 0.0589 0.2344 0.2429 +64388TIP3 H1 4771 5.871 6.764 9.793 0.1029 -0.2446 1.1472 +64388TIP3 H2 4772 5.981 6.697 9.715 -0.2920 -0.3387 0.6670 +64389TIP3 OH2 4773 5.307 8.408 9.889 -0.1918 -0.3633 0.7170 +64389TIP3 H1 4774 5.396 8.436 9.909 -0.0293 0.0805 -0.5377 +64389TIP3 H2 4775 5.317 8.345 9.817 -0.9309 0.3922 -0.0803 +64390TIP3 OH2 4776 8.216 3.673 10.389 -0.4029 -0.3040 -0.3252 +64390TIP3 H1 4777 8.148 3.648 10.327 -2.1137 0.9584 0.9550 +64390TIP3 H2 4778 8.179 3.746 10.438 0.4090 -1.8112 2.8435 +64391TIP3 OH2 4779 6.222 2.618 13.516 0.1491 0.3036 -0.3057 +64391TIP3 H1 4780 6.299 2.570 13.485 -0.1614 -1.2797 1.2077 +64391TIP3 H2 4781 6.254 2.707 13.530 2.0510 -0.5466 1.2813 +64392TIP3 OH2 4782 11.679 1.200 13.053 0.3271 0.0871 0.1871 +64392TIP3 H1 4783 11.656 1.122 13.004 2.4324 0.4453 -1.5227 +64392TIP3 H2 4784 11.699 1.167 13.141 0.9888 -1.2842 -0.4421 +64393TIP3 OH2 4785 2.946 10.767 7.837 0.6336 -0.1471 -0.4659 +64393TIP3 H1 4786 2.867 10.742 7.790 -0.4192 -0.3579 1.2939 +64393TIP3 H2 4787 2.973 10.687 7.882 -0.4284 0.7536 1.9846 +64394TIP3 OH2 4788 3.609 0.997 10.371 -0.5645 0.0654 0.2797 +64394TIP3 H1 4789 3.676 0.928 10.366 -3.5726 -3.2010 0.6197 +64394TIP3 H2 4790 3.578 0.992 10.462 -1.2817 1.4968 0.1312 +64395TIP3 OH2 4791 10.085 11.401 10.959 -0.0123 0.2120 -0.2323 +64395TIP3 H1 4792 10.115 11.415 11.048 0.5058 -0.8485 -0.2175 +64395TIP3 H2 4793 10.158 11.357 10.915 -0.3383 0.5220 -1.1142 +64396TIP3 OH2 4794 1.430 7.383 10.567 0.3530 -0.0827 -0.1697 +64396TIP3 H1 4795 1.390 7.296 10.561 2.0098 -0.8205 -1.5753 +64396TIP3 H2 4796 1.427 7.405 10.660 0.0834 -1.7584 0.2523 +64397TIP3 OH2 4797 10.202 7.741 11.616 0.3101 -0.2087 -0.4958 +64397TIP3 H1 4798 10.276 7.686 11.640 0.5789 -0.4122 -1.7627 +64397TIP3 H2 4799 10.171 7.776 11.700 0.7402 -1.4967 0.2410 +64398TIP3 OH2 4800 2.589 9.221 13.584 0.2522 0.2051 -0.0144 +64398TIP3 H1 4801 2.617 9.160 13.653 1.1674 -1.1361 -1.4952 +64398TIP3 H2 4802 2.495 9.207 13.578 -0.1103 1.4300 1.9303 +64399TIP3 OH2 4803 4.525 9.515 11.875 -0.5094 0.2445 -0.0571 +64399TIP3 H1 4804 4.596 9.525 11.938 0.1008 0.4266 -0.7520 +64399TIP3 H2 4805 4.533 9.424 11.844 0.7047 0.8058 -1.5808 +64400TIP3 OH2 4806 10.068 7.257 9.419 0.6404 0.6894 -0.5939 +64400TIP3 H1 4807 10.153 7.264 9.462 1.2752 -0.1871 -1.6622 +64400TIP3 H2 4808 10.046 7.346 9.394 0.6115 1.1142 0.8309 +64401TIP3 OH2 4809 3.532 9.882 12.125 -0.0720 0.3185 0.6097 +64401TIP3 H1 4810 3.473 9.905 12.196 -1.2251 0.4154 -0.3642 +64401TIP3 H2 4811 3.506 9.794 12.100 1.4921 -0.4299 1.4447 +64402TIP3 OH2 4812 8.682 8.332 10.246 0.0686 0.0474 0.0252 +64402TIP3 H1 4813 8.703 8.256 10.299 1.2974 0.5513 0.3014 +64402TIP3 H2 4814 8.695 8.407 10.304 2.9994 0.7379 -1.2980 +64403TIP3 OH2 4815 11.410 8.093 15.693 -0.4334 0.3892 0.2600 +64403TIP3 H1 4816 11.423 8.111 15.600 0.7885 -0.5550 0.2270 +64403TIP3 H2 4817 11.499 8.090 15.729 -0.8866 0.5403 1.4196 +64404TIP3 OH2 4818 0.914 11.676 10.495 0.1959 -0.5549 -0.2815 +64404TIP3 H1 4819 0.929 11.585 10.522 -0.1850 -0.5641 -0.0992 +64404TIP3 H2 4820 0.829 11.698 10.532 1.1031 0.4808 1.3064 +64405TIP3 OH2 4821 4.884 8.005 9.991 -0.2064 0.4584 0.1107 +64405TIP3 H1 4822 4.894 8.080 10.049 -0.9775 0.7287 -0.0958 +64405TIP3 H2 4823 4.960 8.009 9.932 1.7178 -0.9366 2.2910 +64406TIP3 OH2 4824 8.041 8.371 10.385 -0.4591 -0.0901 0.2274 +64406TIP3 H1 4825 7.950 8.351 10.410 0.0045 -0.6691 1.5691 +64406TIP3 H2 4826 8.060 8.453 10.429 -0.8566 0.9610 -1.4748 +64407TIP3 OH2 4827 8.053 0.966 9.110 0.2170 0.0130 -0.5811 +64407TIP3 H1 4828 8.111 0.892 9.124 0.8335 0.0169 -2.7925 +64407TIP3 H2 4829 8.098 1.021 9.045 -0.5534 1.9647 0.4410 +64408TIP3 OH2 4830 8.695 2.028 10.203 0.1833 -0.3210 -0.4968 +64408TIP3 H1 4831 8.694 1.970 10.279 1.4135 -1.6334 -1.4267 +64408TIP3 H2 4832 8.786 2.059 10.198 0.3523 -0.9974 -1.9582 +64409TIP3 OH2 4833 3.805 2.048 15.906 -0.5582 -0.0977 -0.1580 +64409TIP3 H1 4834 3.747 2.059 15.831 -0.2107 -0.1215 -0.4296 +64409TIP3 H2 4835 3.762 1.980 15.959 -1.6011 1.0017 0.4535 +64410TIP3 OH2 4836 7.396 9.187 11.988 0.5528 -0.0501 -0.7304 +64410TIP3 H1 4837 7.335 9.119 11.961 1.4768 -1.3503 0.3080 +64410TIP3 H2 4838 7.345 9.242 12.048 -0.4546 0.7407 -2.2509 +64411TIP3 OH2 4839 6.261 0.035 8.404 -0.5900 0.5369 0.0133 +64411TIP3 H1 4840 6.222 0.087 8.333 -0.1771 1.5390 0.4980 +64411TIP3 H2 4841 6.328 -0.018 8.360 1.0648 2.6122 -0.1197 +64412TIP3 OH2 4842 10.093 1.678 11.042 0.3748 0.0653 -0.0571 +64412TIP3 H1 4843 10.140 1.610 11.090 -0.7718 -1.3368 -0.8494 +64412TIP3 H2 4844 10.018 1.699 11.098 0.1740 -0.0625 -0.2782 +64413TIP3 OH2 4845 9.107 6.821 10.329 0.0617 0.6294 -0.0507 +64413TIP3 H1 4846 9.140 6.884 10.264 0.4348 0.4898 0.0007 +64413TIP3 H2 4847 9.053 6.874 10.388 0.2662 0.8764 -0.0852 +64414TIP3 OH2 4848 1.380 3.239 8.826 -0.1278 -0.2914 0.5867 +64414TIP3 H1 4849 1.363 3.333 8.836 -0.8569 -0.3340 -0.1469 +64414TIP3 H2 4850 1.382 3.205 8.916 -1.7295 0.1224 0.8064 +64415TIP3 OH2 4851 3.308 4.587 9.274 -0.5846 0.2523 0.3524 +64415TIP3 H1 4852 3.330 4.503 9.233 0.4901 0.7952 -0.2136 +64415TIP3 H2 4853 3.279 4.563 9.362 1.2332 -0.6183 0.7704 +64416TIP3 OH2 4854 10.685 0.978 12.578 -0.6473 0.4898 -0.2894 +64416TIP3 H1 4855 10.686 1.073 12.590 -2.3177 0.8217 -2.1289 +64416TIP3 H2 4856 10.647 0.965 12.491 0.0099 -1.8694 -0.3139 +64417TIP3 OH2 4857 2.898 4.382 12.176 -0.2422 0.3730 0.1311 +64417TIP3 H1 4858 2.850 4.302 12.153 -0.3994 0.3957 0.3780 +64417TIP3 H2 4859 2.886 4.440 12.102 1.7812 -0.6724 -1.1144 +64418TIP3 OH2 4860 5.545 6.291 13.450 0.2301 -0.6955 0.5534 +64418TIP3 H1 4861 5.605 6.325 13.384 1.5727 -1.1892 1.4975 +64418TIP3 H2 4862 5.516 6.207 13.416 -0.1769 -0.3286 -0.0346 +64419TIP3 OH2 4863 3.645 11.078 14.104 0.1434 -0.1567 0.0116 +64419TIP3 H1 4864 3.663 11.154 14.159 -1.7055 0.7434 -0.5326 +64419TIP3 H2 4865 3.668 11.003 14.159 -0.2087 0.7478 1.4617 +64420TIP3 OH2 4866 3.756 5.837 12.312 -0.2977 0.0479 0.2354 +64420TIP3 H1 4867 3.795 5.798 12.234 -0.4655 0.7216 -0.1923 +64420TIP3 H2 4868 3.750 5.930 12.292 -1.0712 0.1175 0.7388 +64421TIP3 OH2 4869 1.325 10.015 9.632 0.4675 0.3914 -0.1976 +64421TIP3 H1 4870 1.236 10.048 9.622 0.0724 -0.4841 0.3822 +64421TIP3 H2 4871 1.331 9.988 9.724 1.5324 1.0181 -0.0581 +64422TIP3 OH2 4872 1.600 9.564 11.073 -0.7367 -0.1908 0.3797 +64422TIP3 H1 4873 1.603 9.495 11.007 -0.5466 -0.2163 0.4137 +64422TIP3 H2 4874 1.690 9.596 11.078 0.0720 -2.5023 3.0708 +64423TIP3 OH2 4875 4.550 9.661 16.038 -0.0695 -0.1582 0.1768 +64423TIP3 H1 4876 4.583 9.638 15.951 0.4601 1.2792 -0.0362 +64423TIP3 H2 4877 4.455 9.653 16.031 -0.0307 -0.0029 -0.5585 +64424TIP3 OH2 4878 10.425 2.846 14.162 1.2027 0.0141 -0.1481 +64424TIP3 H1 4879 10.512 2.811 14.182 0.4953 -1.4243 0.5934 +64424TIP3 H2 4880 10.394 2.792 14.089 0.3832 -0.4662 0.5349 +64425TIP3 OH2 4881 2.171 7.477 10.939 -0.1234 0.2479 0.0142 +64425TIP3 H1 4882 2.196 7.525 11.018 1.1545 -0.2530 -0.0506 +64425TIP3 H2 4883 2.082 7.506 10.919 -0.3216 0.6594 1.4167 +64426TIP3 OH2 4884 4.223 8.419 14.929 0.4914 -0.4788 -0.5262 +64426TIP3 H1 4885 4.210 8.347 14.990 -1.4028 -0.0814 -0.3877 +64426TIP3 H2 4886 4.248 8.377 14.847 -0.3225 -1.2987 -0.3710 +64427TIP3 OH2 4887 11.563 9.514 9.355 -0.0380 0.2953 0.2552 +64427TIP3 H1 4888 11.498 9.577 9.326 -1.0266 -0.6093 0.4582 +64427TIP3 H2 4889 11.541 9.434 9.308 -0.4942 -0.6642 2.0436 +64428TIP3 OH2 4890 11.349 7.701 14.852 -0.3259 0.1653 -0.0236 +64428TIP3 H1 4891 11.396 7.700 14.935 -1.0686 -0.4105 0.4016 +64428TIP3 H2 4892 11.256 7.702 14.877 -0.5539 0.3514 -0.8461 +64429TIP3 OH2 4893 8.704 6.448 13.022 -0.2663 0.4564 0.3764 +64429TIP3 H1 4894 8.696 6.527 13.076 -3.6474 1.0451 -0.7432 +64429TIP3 H2 4895 8.768 6.472 12.955 0.9767 1.1185 1.7196 +64430TIP3 OH2 4896 8.467 7.856 9.321 -0.3631 -0.0835 -0.0194 +64430TIP3 H1 4897 8.392 7.801 9.296 0.0460 -1.4327 1.5451 +64430TIP3 H2 4898 8.540 7.821 9.271 -0.6401 0.9028 -1.1569 +64431TIP3 OH2 4899 6.035 1.234 11.557 0.2376 0.1283 -0.4919 +64431TIP3 H1 4900 6.095 1.306 11.576 0.9593 -0.0966 -1.8679 +64431TIP3 H2 4901 6.038 1.179 11.636 -2.1938 2.7675 1.6841 +64432TIP3 OH2 4902 8.441 4.559 9.970 0.2404 0.2806 -0.1662 +64432TIP3 H1 4903 8.442 4.613 9.891 -1.5859 2.0206 0.8833 +64432TIP3 H2 4904 8.439 4.623 10.042 -0.0258 -1.2093 1.2035 +64433TIP3 OH2 4905 9.351 2.080 15.002 0.1052 0.2657 -0.6644 +64433TIP3 H1 4906 9.330 2.164 15.043 1.6212 0.6553 -0.6450 +64433TIP3 H2 4907 9.341 2.097 14.908 -3.0415 -0.5396 -0.6049 +64434TIP3 OH2 4908 9.128 10.873 9.266 -0.0397 -0.4372 0.0590 +64434TIP3 H1 4909 9.190 10.861 9.194 -1.2171 -1.2669 -0.8741 +64434TIP3 H2 4910 9.077 10.792 9.267 -0.5394 -0.1267 1.3554 +64435TIP3 OH2 4911 6.350 3.795 7.856 -0.3664 0.4686 -0.2690 +64435TIP3 H1 4912 6.266 3.774 7.896 0.6022 -0.2592 1.4851 +64435TIP3 H2 4913 6.363 3.888 7.875 -0.6522 0.5235 -0.3311 +64436TIP3 OH2 4914 3.579 4.026 12.001 -0.3395 -0.0121 -0.4132 +64436TIP3 H1 4915 3.613 4.116 11.997 0.6767 -0.2602 1.6430 +64436TIP3 H2 4916 3.490 4.036 12.035 -0.6339 0.2752 -1.2389 +64437TIP3 OH2 4917 7.339 1.484 11.076 -0.5018 -0.4023 -0.2662 +64437TIP3 H1 4918 7.272 1.502 11.141 -0.1713 0.6388 -0.1845 +64437TIP3 H2 4919 7.364 1.571 11.043 -0.2235 -0.8682 -1.3288 +64438TIP3 OH2 4920 0.688 6.592 8.875 0.7472 0.2388 -0.1828 +64438TIP3 H1 4921 0.630 6.557 8.942 -1.5148 0.6057 -1.8289 +64438TIP3 H2 4922 0.773 6.602 8.919 -0.5135 0.1069 2.4668 +64439TIP3 OH2 4923 8.091 10.281 14.163 -0.2470 0.4956 0.4123 +64439TIP3 H1 4924 8.022 10.306 14.225 0.0276 2.9275 -0.1416 +64439TIP3 H2 4925 8.066 10.325 14.081 1.0329 -0.0649 -0.3118 +64440TIP3 OH2 4926 8.579 7.567 8.430 -1.0802 0.1917 -0.2374 +64440TIP3 H1 4927 8.612 7.587 8.343 0.9906 -0.1771 0.4034 +64440TIP3 H2 4928 8.628 7.625 8.488 -2.0585 0.0821 0.7280 +64441TIP3 OH2 4929 4.889 7.053 14.748 -0.0820 -0.4233 0.1084 +64441TIP3 H1 4930 4.983 7.048 14.768 0.1144 0.4097 -0.5650 +64441TIP3 H2 4931 4.878 7.137 14.703 -1.0840 -0.6952 -0.1819 +64442TIP3 OH2 4932 2.192 3.817 14.178 0.0437 0.1273 0.3395 +64442TIP3 H1 4933 2.129 3.760 14.133 -0.0867 1.0755 -0.7073 +64442TIP3 H2 4934 2.198 3.780 14.266 -1.2566 -0.5521 0.1752 +64443TIP3 OH2 4935 3.693 8.036 7.445 0.0130 -0.3082 -0.4647 +64443TIP3 H1 4936 3.775 8.061 7.402 0.2121 -0.6474 -0.2898 +64443TIP3 H2 4937 3.698 7.940 7.451 -0.1781 -0.2910 -0.0178 +64444TIP3 OH2 4938 11.102 2.946 13.087 0.0107 0.0755 0.1306 +64444TIP3 H1 4939 11.051 3.025 13.068 -0.0961 0.0546 0.3314 +64444TIP3 H2 4940 11.174 2.977 13.142 0.3944 0.1577 -0.4109 +64445TIP3 OH2 4941 5.168 10.151 12.545 0.5705 0.0733 0.0307 +64445TIP3 H1 4942 5.097 10.104 12.590 0.9913 -1.2910 -0.6538 +64445TIP3 H2 4943 5.190 10.223 12.603 -0.7012 -0.0734 0.7302 +64446TIP3 OH2 4944 0.046 11.547 11.470 0.0731 -0.4035 -0.0841 +64446TIP3 H1 4945 0.011 11.615 11.413 -0.3319 -0.0667 0.5538 +64446TIP3 H2 4946 0.010 11.466 11.435 -1.5726 -0.0456 0.6870 +64447TIP3 OH2 4947 3.048 10.214 14.360 -0.2258 -0.5870 -0.2396 +64447TIP3 H1 4948 2.992 10.222 14.437 -0.8363 -0.7673 -0.6511 +64447TIP3 H2 4949 3.094 10.297 14.354 -2.7032 0.8032 -1.5999 +64448TIP3 OH2 4950 8.663 11.643 15.585 0.1164 -0.1811 0.0771 +64448TIP3 H1 4951 8.751 11.626 15.618 0.0842 -0.0609 0.2221 +64448TIP3 H2 4952 8.610 11.571 15.619 0.9622 -2.7946 -3.4271 +64449TIP3 OH2 4953 2.320 9.937 10.390 -0.1931 -0.3628 -0.6964 +64449TIP3 H1 4954 2.254 9.874 10.363 -1.2591 -0.0645 1.0826 +64449TIP3 H2 4955 2.306 10.012 10.332 -1.3385 -0.3517 -0.4311 +64450TIP3 OH2 4956 9.540 9.094 11.845 -0.5602 0.3005 -0.0661 +64450TIP3 H1 4957 9.596 9.027 11.806 0.5695 0.1122 1.7410 +64450TIP3 H2 4958 9.528 9.065 11.935 -1.0349 1.9345 0.4299 +64451TIP3 OH2 4959 0.490 8.192 13.707 0.6815 0.3728 -0.2258 +64451TIP3 H1 4960 0.441 8.274 13.695 0.7224 0.5573 0.8175 +64451TIP3 H2 4961 0.498 8.182 13.802 -1.3227 -2.0439 -0.2065 +64452TIP3 OH2 4962 6.327 9.065 15.455 0.1325 0.4138 -0.4576 +64452TIP3 H1 4963 6.338 8.983 15.504 1.8975 0.8248 -0.1017 +64452TIP3 H2 4964 6.234 9.068 15.434 0.1492 -2.1109 -1.2328 +64453TIP3 OH2 4965 5.105 2.260 12.500 -0.5555 0.2366 -0.3159 +64453TIP3 H1 4966 5.026 2.227 12.543 1.1557 -2.2120 1.2747 +64453TIP3 H2 4967 5.161 2.289 12.571 1.1332 -0.9360 -1.0860 +64454TIP3 OH2 4968 0.122 10.684 11.785 -0.0887 0.5311 -0.1127 +64454TIP3 H1 4969 0.211 10.691 11.821 -0.0318 2.3263 -0.5194 +64454TIP3 H2 4970 0.110 10.590 11.770 1.6068 0.2130 0.2590 +64455TIP3 OH2 4971 5.721 11.653 18.062 -0.4503 0.0353 0.0135 +64455TIP3 H1 4972 5.679 11.574 18.097 0.4169 -0.1080 0.7599 +64455TIP3 H2 4973 5.806 11.623 18.031 -0.5015 0.5062 -0.6089 +64456TIP3 OH2 4974 10.152 10.089 10.860 -0.4146 -0.0102 -0.4278 +64456TIP3 H1 4975 10.141 10.145 10.784 -1.6722 -1.5324 -1.4252 +64456TIP3 H2 4976 10.219 10.026 10.835 -0.5414 -0.2693 -0.1261 +64457TIP3 OH2 4977 10.088 10.634 9.207 0.2787 -0.5509 -0.3761 +64457TIP3 H1 4978 10.099 10.709 9.149 1.3406 -0.3369 0.0849 +64457TIP3 H2 4979 10.177 10.600 9.220 0.0305 -0.7649 0.8964 +64458TIP3 OH2 4980 7.741 5.253 8.569 0.5778 -0.3075 -0.4374 +64458TIP3 H1 4981 7.708 5.276 8.482 0.9501 -0.6729 -0.6793 +64458TIP3 H2 4982 7.736 5.335 8.619 0.2441 -0.1272 -0.7646 +64459TIP3 OH2 4983 4.493 8.927 9.649 1.0566 0.0151 -0.1230 +64459TIP3 H1 4984 4.474 8.834 9.658 1.5979 -0.0013 0.9203 +64459TIP3 H2 4985 4.443 8.969 9.719 0.7326 0.5297 -0.6486 +64460TIP3 OH2 4986 7.610 4.567 11.123 -0.1842 -0.2267 0.3910 +64460TIP3 H1 4987 7.547 4.620 11.074 0.7291 -1.1548 -1.9315 +64460TIP3 H2 4988 7.595 4.478 11.093 0.9912 -0.7236 1.1991 +64461TIP3 OH2 4989 6.483 10.814 9.652 0.6053 -0.1365 0.2186 +64461TIP3 H1 4990 6.477 10.721 9.630 1.3020 -0.5222 1.4949 +64461TIP3 H2 4991 6.564 10.844 9.610 0.3569 -0.0873 -0.2298 +64462TIP3 OH2 4992 6.988 11.357 14.785 0.2555 0.5539 -0.0360 +64462TIP3 H1 4993 7.024 11.369 14.698 -0.5102 1.2766 -0.2785 +64462TIP3 H2 4994 6.894 11.371 14.774 -0.4680 -3.1116 0.2036 +64463TIP3 OH2 4995 0.237 5.161 11.980 -0.1252 -0.5642 -0.0487 +64463TIP3 H1 4996 0.179 5.235 12.000 0.0122 0.1631 -2.0686 +64463TIP3 H2 4997 0.246 5.115 12.063 -1.9655 0.4463 0.7908 +64464TIP3 OH2 4998 11.404 8.706 8.614 -0.1048 -0.1116 0.6659 +64464TIP3 H1 4999 11.477 8.684 8.672 1.0680 -2.0381 -1.3664 +64464TIP3 H2 5000 11.351 8.626 8.611 -1.7820 0.9258 1.2989 +64465TIP3 OH2 5001 3.540 3.743 9.052 -0.3209 -0.4299 -0.5834 +64465TIP3 H1 5002 3.475 3.674 9.066 0.2890 -0.9398 -0.2055 +64465TIP3 H2 5003 3.612 3.699 9.005 0.2010 -0.1271 -0.0745 +64466TIP3 OH2 5004 7.917 3.962 11.641 -0.3106 0.4718 0.2368 +64466TIP3 H1 5005 7.865 3.902 11.588 -2.0796 1.1627 1.1278 +64466TIP3 H2 5006 7.867 3.973 11.722 0.8806 1.7171 0.8464 +64467TIP3 OH2 5007 2.590 3.644 8.419 -0.0098 -0.0443 -0.2544 +64467TIP3 H1 5008 2.627 3.651 8.331 0.5401 -0.8604 -0.1006 +64467TIP3 H2 5009 2.553 3.556 8.421 -1.5733 0.5822 -0.2425 +64468TIP3 OH2 5010 5.724 8.207 12.510 -0.0956 -1.0063 -0.0649 +64468TIP3 H1 5011 5.686 8.167 12.432 -0.0476 0.2871 -0.7969 +64468TIP3 H2 5012 5.682 8.164 12.584 -2.8204 0.1849 -0.8187 +64469TIP3 OH2 5013 5.856 1.479 13.457 -0.3351 0.1122 0.5160 +64469TIP3 H1 5014 5.794 1.408 13.474 -2.7263 1.5566 -1.4039 +64469TIP3 H2 5015 5.842 1.541 13.528 -0.9310 0.3042 0.2390 +64470TIP3 OH2 5016 8.999 9.916 11.059 -0.2839 0.2809 -0.7598 +64470TIP3 H1 5017 9.022 9.854 11.128 -0.0225 0.8663 -0.3057 +64470TIP3 H2 5018 9.064 9.903 10.991 -0.0139 0.3057 -0.5073 +64471TIP3 OH2 5019 7.718 5.146 12.247 -0.0455 0.4722 0.2893 +64471TIP3 H1 5020 7.812 5.164 12.242 0.3154 -1.2691 0.1947 +64471TIP3 H2 5021 7.710 5.076 12.311 -1.0176 -0.9519 -1.3083 +64472TIP3 OH2 5022 2.349 4.451 11.960 0.2530 -0.4923 0.4631 +64472TIP3 H1 5023 2.374 4.488 11.876 -1.1214 -1.8346 -0.6091 +64472TIP3 H2 5024 2.331 4.527 12.016 1.3587 0.4172 -0.3799 +64473TIP3 OH2 5025 7.950 2.058 10.278 0.0247 -0.6137 -0.4513 +64473TIP3 H1 5026 7.968 1.979 10.329 0.5495 -0.1807 0.0356 +64473TIP3 H2 5027 7.896 2.027 10.205 -2.5416 -0.9207 1.4526 +64474TIP3 OH2 5028 6.098 3.106 12.360 0.1126 0.5040 -0.3207 +64474TIP3 H1 5029 6.105 3.118 12.265 -0.9321 3.2213 -0.1580 +64474TIP3 H2 5030 6.044 3.027 12.370 -0.3372 0.5495 -2.0180 +64475TIP3 OH2 5031 8.032 1.276 13.646 -0.3106 -0.2214 -0.1317 +64475TIP3 H1 5032 7.989 1.321 13.574 -0.8074 -1.4712 -0.6468 +64475TIP3 H2 5033 8.091 1.214 13.603 -1.6689 -2.0026 0.4854 +64476TIP3 OH2 5034 1.841 10.926 11.773 -0.4302 0.1484 0.3171 +64476TIP3 H1 5035 1.914 10.871 11.743 1.1120 1.1339 2.0546 +64476TIP3 H2 5036 1.840 10.999 11.712 -0.4794 -0.2653 -0.1832 +64477TIP3 OH2 5037 10.418 10.585 8.446 -0.1472 0.3584 -0.3905 +64477TIP3 H1 5038 10.475 10.520 8.490 -2.5574 -2.0770 -0.5935 +64477TIP3 H2 5039 10.331 10.544 8.446 -1.4071 2.7853 -2.3760 +64478TIP3 OH2 5040 9.748 0.666 12.487 0.2975 -0.7388 0.2585 +64478TIP3 H1 5041 9.730 0.612 12.410 -1.2925 -0.1923 0.2142 +64478TIP3 H2 5042 9.811 0.731 12.456 -2.1566 1.0632 -1.3921 +64479TIP3 OH2 5043 1.661 6.138 10.204 0.0460 -0.3449 0.0207 +64479TIP3 H1 5044 1.617 6.212 10.163 -1.1954 -0.6884 0.7139 +64479TIP3 H2 5045 1.699 6.174 10.284 -2.1257 -0.8115 1.3161 +64480TIP3 OH2 5046 10.207 7.143 13.637 -0.0453 0.5154 0.1959 +64480TIP3 H1 5047 10.201 7.068 13.696 -0.4368 0.2352 -0.1916 +64480TIP3 H2 5048 10.300 7.145 13.611 -0.1291 -0.1230 -0.1590 +64481TIP3 OH2 5049 3.981 11.587 12.345 0.0376 -0.4665 -0.1615 +64481TIP3 H1 5050 3.952 11.545 12.263 0.5775 -0.7546 -0.2125 +64481TIP3 H2 5051 4.039 11.657 12.316 0.2896 -0.6181 -0.0215 +64482TIP3 OH2 5052 8.971 6.008 2.348 0.0667 0.2632 -0.1301 +64482TIP3 H1 5053 9.066 6.020 2.348 -0.0701 1.8798 -1.6066 +64482TIP3 H2 5054 8.938 6.086 2.302 -2.0491 0.2590 1.2669 +64483TIP3 OH2 5055 5.825 7.491 15.369 -0.1739 0.4344 0.5947 +64483TIP3 H1 5056 5.920 7.489 15.359 -0.3053 -0.2210 -0.8387 +64483TIP3 H2 5057 5.808 7.567 15.423 1.2137 0.1335 1.5103 +64484TIP3 OH2 5058 9.275 9.062 11.053 -0.2758 -0.1037 0.3654 +64484TIP3 H1 5059 9.335 8.988 11.051 -1.7182 -1.3034 -1.4713 +64484TIP3 H2 5060 9.250 9.069 11.145 1.3532 -0.6331 0.8819 +64485TIP3 OH2 5061 5.720 6.991 8.385 -0.4458 0.1943 -0.0102 +64485TIP3 H1 5062 5.810 7.024 8.390 -0.4806 0.6037 -1.5995 +64485TIP3 H2 5063 5.731 6.896 8.375 -0.1161 0.3672 -1.5223 +64486TIP3 OH2 5064 9.123 2.148 13.606 0.8601 0.8621 -0.0521 +64486TIP3 H1 5065 9.058 2.080 13.626 1.2369 0.4222 -0.2781 +64486TIP3 H2 5066 9.100 2.222 13.662 1.1160 0.1392 1.0477 +64487TIP3 OH2 5067 6.187 2.872 8.579 -1.1441 -0.2610 0.1819 +64487TIP3 H1 5068 6.216 2.888 8.489 0.2544 -2.3452 0.1994 +64487TIP3 H2 5069 6.166 2.960 8.613 -0.4064 0.7184 -1.7299 +64488TIP3 OH2 5070 6.934 1.889 13.629 0.3753 0.5698 0.2209 +64488TIP3 H1 5071 6.903 1.815 13.577 0.4629 -0.6045 1.7546 +64488TIP3 H2 5072 6.856 1.941 13.647 -0.0137 -0.1399 0.6262 +64489TIP3 OH2 5073 8.032 4.773 14.411 -0.2007 -0.3348 0.2519 +64489TIP3 H1 5074 8.051 4.818 14.493 -2.7431 1.1032 0.1625 +64489TIP3 H2 5075 8.028 4.842 14.346 0.8998 -1.3528 -0.9505 +64490TIP3 OH2 5076 3.794 10.247 13.259 0.3198 0.5408 0.6882 +64490TIP3 H1 5077 3.841 10.186 13.202 -0.7016 0.5032 -0.1324 +64490TIP3 H2 5078 3.834 10.332 13.241 1.4085 0.2182 1.4684 +64491TIP3 OH2 5079 6.325 11.663 16.194 -0.5154 0.3943 -1.0840 +64491TIP3 H1 5080 6.373 11.745 16.182 1.5765 -0.8997 -2.1286 +64491TIP3 H2 5081 6.282 11.673 16.279 0.7787 2.0478 -0.5724 +64492TIP3 OH2 5082 9.113 1.933 12.503 0.0472 0.4166 0.4970 +64492TIP3 H1 5083 9.051 1.932 12.430 0.1138 -1.1918 0.4252 +64492TIP3 H2 5084 9.167 1.855 12.489 3.3668 2.7001 -0.4828 +64493TIP3 OH2 5085 2.177 10.648 15.601 0.0241 -0.6895 -0.5201 +64493TIP3 H1 5086 2.261 10.602 15.604 -0.2335 -1.2196 -1.1294 +64493TIP3 H2 5087 2.140 10.623 15.516 -0.9198 -0.7539 -0.0952 +64494TIP3 OH2 5088 4.032 10.747 11.995 -0.6725 -0.0718 -0.0036 +64494TIP3 H1 5089 3.970 10.680 12.024 -0.6778 0.4179 1.1841 +64494TIP3 H2 5090 4.068 10.782 12.076 -0.3027 1.0147 -0.6224 +64495TIP3 OH2 5091 2.600 3.178 10.769 -0.1191 0.1897 -0.8329 +64495TIP3 H1 5092 2.599 3.084 10.784 1.0505 0.4321 1.3186 +64495TIP3 H2 5093 2.511 3.207 10.787 -0.4615 -0.4930 -1.4188 +64496TIP3 OH2 5094 7.580 3.025 14.194 0.1073 0.4388 0.4295 +64496TIP3 H1 5095 7.554 3.107 14.236 0.6968 0.2787 1.1159 +64496TIP3 H2 5096 7.674 3.018 14.209 0.7973 1.4006 -2.7061 +64497TIP3 OH2 5097 3.336 1.212 15.008 0.2545 0.0092 0.2360 +64497TIP3 H1 5098 3.243 1.222 15.026 -0.1861 0.3004 -1.9200 +64497TIP3 H2 5099 3.365 1.142 15.067 -1.3126 -0.0901 0.9349 +64498TIP3 OH2 5100 4.633 10.688 13.831 -0.2576 0.4264 -0.3501 +64498TIP3 H1 5101 4.596 10.730 13.754 0.1330 -1.9884 -1.9678 +64498TIP3 H2 5102 4.608 10.745 13.904 -1.2162 2.4511 -2.1513 +64499TIP3 OH2 5103 6.916 0.977 14.711 -0.0505 0.1726 -0.2828 +64499TIP3 H1 5104 6.988 1.009 14.766 -1.0529 0.7494 0.7233 +64499TIP3 H2 5105 6.926 1.026 14.629 0.9127 -0.0349 -0.3093 +64500TIP3 OH2 5106 10.229 10.657 12.856 0.0753 0.3225 0.0628 +64500TIP3 H1 5107 10.174 10.605 12.798 1.2480 -0.4745 -0.3686 +64500TIP3 H2 5108 10.170 10.724 12.892 -1.0118 -0.1162 -0.8604 +64501TIP3 OH2 5109 2.875 6.249 8.641 0.1165 0.2956 0.0875 +64501TIP3 H1 5110 2.882 6.157 8.667 -1.3569 0.0420 -0.3332 +64501TIP3 H2 5111 2.895 6.297 8.721 -0.0177 -0.4160 0.5645 +64502TIP3 OH2 5112 7.847 4.589 9.967 -0.4152 0.2945 -0.0120 +64502TIP3 H1 5113 7.798 4.636 10.034 -1.2742 0.2614 -0.5996 +64502TIP3 H2 5114 7.810 4.500 9.968 0.9906 -0.3143 0.8892 +64503TIP3 OH2 5115 4.810 8.840 10.885 0.2126 0.0756 -0.0063 +64503TIP3 H1 5116 4.892 8.794 10.869 0.2101 0.5387 -1.4428 +64503TIP3 H2 5117 4.742 8.774 10.873 0.3928 -0.7233 2.7937 +64504TIP3 OH2 5118 1.710 7.364 13.553 0.4841 -0.7184 -0.1600 +64504TIP3 H1 5119 1.640 7.418 13.517 0.5603 -0.7796 -0.4038 +64504TIP3 H2 5120 1.674 7.329 13.635 0.9698 0.8976 0.7841 +64505TIP3 OH2 5121 0.712 5.389 14.896 -0.7497 0.7459 0.2721 +64505TIP3 H1 5122 0.712 5.413 14.804 0.0826 3.0336 0.7980 +64505TIP3 H2 5123 0.689 5.296 14.897 0.1571 0.4177 -2.2752 +64506TIP3 OH2 5124 10.316 10.490 9.267 -0.1415 -0.3299 0.0695 +64506TIP3 H1 5125 10.283 10.405 9.237 -0.5384 0.1028 -0.7639 +64506TIP3 H2 5126 10.383 10.469 9.332 -0.2726 -1.2775 -0.0952 +64507TIP3 OH2 5127 4.769 1.091 11.189 0.2513 -0.0649 -0.3782 +64507TIP3 H1 5128 4.788 1.001 11.164 -1.2955 0.1805 -2.8126 +64507TIP3 H2 5129 4.683 1.109 11.151 0.6971 2.5742 -0.3597 +64508TIP3 OH2 5130 9.175 4.089 12.260 0.5467 -0.0040 -0.6462 +64508TIP3 H1 5131 9.096 4.120 12.304 0.8910 -0.6024 0.4331 +64508TIP3 H2 5132 9.203 4.163 12.207 1.2630 1.5530 1.7249 +64509TIP3 OH2 5133 6.152 11.520 11.352 -0.0563 0.5764 0.3070 +64509TIP3 H1 5134 6.165 11.555 11.263 2.3129 0.9678 0.7383 +64509TIP3 H2 5135 6.101 11.587 11.396 1.6079 2.0377 0.1507 +64510TIP3 OH2 5136 1.590 1.596 12.581 -0.4382 -0.0653 0.0152 +64510TIP3 H1 5137 1.631 1.510 12.573 -1.4680 -1.1200 3.9816 +64510TIP3 H2 5138 1.496 1.578 12.580 -0.6789 1.1180 0.1036 +64511TIP3 OH2 5139 1.083 4.223 11.270 -0.1292 -0.1757 -0.0772 +64511TIP3 H1 5140 1.028 4.222 11.349 -0.2539 -0.0190 -0.1625 +64511TIP3 H2 5141 1.023 4.202 11.199 0.1414 -1.1385 -0.0339 +64512TIP3 OH2 5142 4.792 0.605 12.556 -0.6305 0.0287 -0.3978 +64512TIP3 H1 5143 4.883 0.617 12.529 -0.6684 0.8955 -0.1936 +64512TIP3 H2 5144 4.780 0.666 12.629 -1.1225 -0.7442 0.1871 +64513TIP3 OH2 5145 11.215 9.237 11.021 -0.1136 0.8398 -0.0273 +64513TIP3 H1 5146 11.181 9.321 10.992 -0.6387 -0.1802 -2.5815 +64513TIP3 H2 5147 11.152 9.173 10.990 -0.2125 -0.5237 2.6458 +64514TIP3 OH2 5148 1.194 5.628 12.972 0.1949 0.4113 0.1401 +64514TIP3 H1 5149 1.217 5.703 13.026 -2.0848 1.9084 -0.7936 +64514TIP3 H2 5150 1.239 5.642 12.890 -1.6978 1.9215 -0.7384 +64515TIP3 OH2 5151 10.321 8.994 11.645 0.1102 0.1439 -0.0001 +64515TIP3 H1 5152 10.355 8.943 11.718 0.0655 0.3470 0.1620 +64515TIP3 H2 5153 10.394 9.002 11.584 -0.0793 -0.7327 -0.3654 +64516TIP3 OH2 5154 11.257 11.198 13.227 0.1563 -0.0481 0.8373 +64516TIP3 H1 5155 11.192 11.147 13.179 0.1301 2.1465 -1.7174 +64516TIP3 H2 5156 11.339 11.150 13.214 -0.0759 -0.1298 -0.4717 +64517TIP3 OH2 5157 0.186 0.059 12.650 0.4335 -0.5486 0.2430 +64517TIP3 H1 5158 0.136 0.081 12.728 -0.3180 -1.1464 -0.0578 +64517TIP3 H2 5159 0.152 0.118 12.582 0.7210 -0.3905 0.2328 +64518TIP3 OH2 5160 5.820 0.832 15.640 -0.0691 -0.1482 -0.0304 +64518TIP3 H1 5161 5.727 0.845 15.626 0.1935 1.7800 -0.1585 +64518TIP3 H2 5162 5.863 0.885 15.573 1.1104 1.2452 1.7443 +64519TIP3 OH2 5163 4.386 10.327 9.242 0.5722 0.1327 0.5184 +64519TIP3 H1 5164 4.403 10.234 9.259 1.4658 -0.2724 -2.0607 +64519TIP3 H2 5165 4.441 10.374 9.304 -1.1919 -0.9506 3.0724 +64520TIP3 OH2 5166 5.805 11.081 7.635 -0.3443 -0.3394 0.3798 +64520TIP3 H1 5167 5.759 11.117 7.560 2.6208 -0.3423 -1.6278 +64520TIP3 H2 5168 5.843 11.157 7.679 0.8631 -0.5170 -0.2900 +64521TIP3 OH2 5169 0.017 9.818 12.502 0.4919 0.1051 0.1719 +64521TIP3 H1 5170 -0.027 9.886 12.451 -0.8001 1.0101 2.3454 +64521TIP3 H2 5171 0.032 9.858 12.588 2.8364 -1.2467 0.4794 +64522TIP3 OH2 5172 9.669 8.237 15.434 -0.1635 -0.2613 0.0180 +64522TIP3 H1 5173 9.578 8.246 15.405 -0.4936 -0.7131 0.8686 +64522TIP3 H2 5174 9.680 8.143 15.449 0.1855 -0.1211 0.7021 +64523TIP3 OH2 5175 4.097 7.426 13.665 0.2883 -0.1051 0.3035 +64523TIP3 H1 5176 4.090 7.512 13.622 0.8084 -0.9506 -1.6181 +64523TIP3 H2 5177 4.149 7.373 13.603 -1.1291 -2.1891 0.8019 +64524TIP3 OH2 5178 4.678 5.727 9.738 -0.0245 0.3499 0.5749 +64524TIP3 H1 5179 4.588 5.708 9.713 -0.0733 1.3833 -0.1401 +64524TIP3 H2 5180 4.698 5.666 9.808 -1.8983 1.3352 2.0352 +64525TIP3 OH2 5181 1.407 2.388 14.735 -0.0934 0.2022 0.2761 +64525TIP3 H1 5182 1.362 2.456 14.785 -1.7707 -0.7842 0.1854 +64525TIP3 H2 5183 1.480 2.433 14.693 -2.0752 2.3306 -1.0933 +64526TIP3 OH2 5184 7.285 11.017 13.261 0.0668 -0.8577 -0.2025 +64526TIP3 H1 5185 7.198 10.981 13.242 -0.3184 0.0262 -0.1739 +64526TIP3 H2 5186 7.314 11.055 13.179 -0.6705 1.0591 0.3690 +64527TIP3 OH2 5187 6.801 7.081 9.273 -0.1265 -0.1786 -0.0503 +64527TIP3 H1 5188 6.795 7.044 9.185 3.2250 1.2813 -1.1065 +64527TIP3 H2 5189 6.826 7.173 9.258 0.7967 0.0460 2.4109 +64528TIP3 OH2 5190 3.868 3.510 12.493 -0.0330 0.4439 -0.0923 +64528TIP3 H1 5191 3.820 3.472 12.419 -0.5406 -0.1941 0.5472 +64528TIP3 H2 5192 3.800 3.548 12.549 0.3189 0.6597 0.1925 +64529TIP3 OH2 5193 1.848 8.818 14.514 -0.1952 -0.0118 -0.2230 +64529TIP3 H1 5194 1.928 8.820 14.461 0.5543 1.8860 0.8627 +64529TIP3 H2 5195 1.874 8.775 14.595 -0.0689 1.1961 0.3955 +64530TIP3 OH2 5196 10.439 4.471 12.445 -0.2407 0.1946 -0.6587 +64530TIP3 H1 5197 10.517 4.419 12.464 -0.3343 -1.0179 -3.1318 +64530TIP3 H2 5198 10.371 4.433 12.501 1.0102 1.8065 2.1508 +64531TIP3 OH2 5199 1.824 0.295 11.887 0.1848 0.1940 0.2737 +64531TIP3 H1 5200 1.905 0.283 11.837 0.6534 1.6047 0.6544 +64531TIP3 H2 5201 1.771 0.353 11.834 -0.0576 0.2816 0.6056 +64532TIP3 OH2 5202 2.769 6.486 12.573 0.2077 0.0353 -0.2571 +64532TIP3 H1 5203 2.723 6.555 12.526 -0.7922 -0.0996 0.4996 +64532TIP3 H2 5204 2.801 6.428 12.504 -2.2575 -0.8038 -0.8018 +64533TIP3 OH2 5205 2.134 6.643 13.263 0.0045 -0.1851 -0.3797 +64533TIP3 H1 5206 2.126 6.572 13.327 -0.6545 0.0058 -0.2402 +64533TIP3 H2 5207 2.091 6.609 13.184 0.6040 -0.3283 -0.6539 +64534TIP3 OH2 5208 6.945 3.201 13.123 0.2966 0.1357 -0.3751 +64534TIP3 H1 5209 6.886 3.183 13.051 -0.2667 1.7344 -0.3650 +64534TIP3 H2 5210 6.975 3.115 13.153 -3.0736 -0.8508 0.5128 +64535TIP3 OH2 5211 1.539 9.275 7.349 0.3229 0.3811 0.0159 +64535TIP3 H1 5212 1.460 9.328 7.360 1.0191 1.2602 0.9014 +64535TIP3 H2 5213 1.611 9.331 7.378 1.0553 -1.1317 1.3016 +64536TIP3 OH2 5214 8.661 11.578 16.116 0.2464 -0.0588 0.1950 +64536TIP3 H1 5215 8.605 11.533 16.179 -0.1123 -2.1903 -1.5620 +64536TIP3 H2 5216 8.604 11.643 16.075 -0.1385 -0.2317 0.4463 +64537TIP3 OH2 5217 4.142 1.957 8.936 0.0264 0.0912 -0.2982 +64537TIP3 H1 5218 4.099 2.041 8.952 0.2680 0.1641 -0.0311 +64537TIP3 H2 5219 4.071 1.899 8.910 -0.1591 0.3484 -0.3750 +64538TIP3 OH2 5220 9.599 1.391 10.168 -0.2327 -0.0705 0.3779 +64538TIP3 H1 5221 9.594 1.298 10.188 -0.5742 -0.2071 -0.2968 +64538TIP3 H2 5222 9.667 1.397 10.101 0.2962 0.2593 0.9434 +64539TIP3 OH2 5223 1.511 2.677 9.324 0.0644 0.0124 -0.2832 +64539TIP3 H1 5224 1.432 2.670 9.269 -0.8122 0.6029 0.8480 +64539TIP3 H2 5225 1.480 2.720 9.404 1.8236 1.5491 -0.3670 +64540TIP3 OH2 5226 11.510 2.311 8.741 0.1426 -1.0732 -0.1202 +64540TIP3 H1 5227 11.502 2.235 8.683 1.7417 0.6004 -2.7532 +64540TIP3 H2 5228 11.433 2.365 8.722 0.1002 -1.0266 0.1683 +64541TIP3 OH2 5229 11.717 0.713 10.916 -0.3192 0.1051 0.2816 +64541TIP3 H1 5230 11.624 0.733 10.927 -0.4615 -0.2383 -0.2447 +64541TIP3 H2 5231 11.748 0.775 10.850 -0.1659 0.2397 0.4785 +64542TIP3 OH2 5232 6.263 10.385 15.184 -0.1212 -0.3259 -0.0580 +64542TIP3 H1 5233 6.326 10.319 15.155 -1.6914 -0.6687 -3.0747 +64542TIP3 H2 5234 6.300 10.468 15.155 -0.7867 -0.4971 -1.5116 +64543TIP3 OH2 5235 11.335 6.258 7.729 -0.1743 0.2290 -0.3639 +64543TIP3 H1 5236 11.275 6.186 7.749 -1.4925 1.4349 0.1479 +64543TIP3 H2 5237 11.390 6.224 7.658 -1.1771 -1.0505 -0.5598 +64544TIP3 OH2 5238 8.124 8.666 8.680 -0.4138 0.7723 -0.3148 +64544TIP3 H1 5239 8.141 8.572 8.694 0.7805 0.5862 -2.5390 +64544TIP3 H2 5240 8.029 8.673 8.675 -0.5136 -0.3562 -0.2623 +64545TIP3 OH2 5241 6.051 6.331 14.732 0.1456 -0.4218 0.0790 +64545TIP3 H1 5242 6.008 6.350 14.648 1.7896 -1.8884 -1.1541 +64545TIP3 H2 5243 5.987 6.277 14.779 -0.9270 0.6802 -0.0600 +64546TIP3 OH2 5244 0.873 11.677 14.759 0.3283 0.2115 0.1413 +64546TIP3 H1 5245 0.942 11.711 14.702 -0.3091 0.4454 -0.5031 +64546TIP3 H2 5246 0.869 11.584 14.740 -0.0633 0.3325 -0.4093 +64547TIP3 OH2 5247 8.169 5.664 14.291 -0.0102 -0.2197 -0.3725 +64547TIP3 H1 5248 8.167 5.614 14.372 1.1863 0.0752 -0.1377 +64547TIP3 H2 5249 8.147 5.753 14.317 1.8600 0.2077 -0.0604 +64548TIP3 OH2 5250 9.199 6.552 14.820 -0.7258 -0.0766 0.2267 +64548TIP3 H1 5251 9.279 6.505 14.798 0.2549 1.3421 0.5818 +64548TIP3 H2 5252 9.221 6.644 14.806 -2.4692 0.3236 -0.1745 +64549TIP3 OH2 5253 10.505 7.251 8.655 -0.1514 0.2529 -0.3951 +64549TIP3 H1 5254 10.448 7.211 8.589 -0.8565 -1.6911 1.2819 +64549TIP3 H2 5255 10.589 7.206 8.646 0.4491 1.5052 -1.3428 +64550TIP3 OH2 5256 11.049 1.206 13.833 0.5396 -0.2475 1.0321 +64550TIP3 H1 5257 11.067 1.154 13.755 0.0491 -1.7285 1.8752 +64550TIP3 H2 5258 10.964 1.175 13.864 -0.0592 1.4959 1.2273 +64551TIP3 OH2 5259 9.852 1.203 12.223 0.4550 0.3274 -0.0623 +64551TIP3 H1 5260 9.851 1.123 12.275 1.6054 -1.2141 -2.2583 +64551TIP3 H2 5261 9.802 1.181 12.144 -0.1590 2.1616 -0.2383 +64552TIP3 OH2 5262 2.775 1.237 14.374 -0.0341 0.0253 -0.1465 +64552TIP3 H1 5263 2.687 1.253 14.340 -0.2128 -0.1888 0.2096 +64552TIP3 H2 5264 2.811 1.325 14.389 -0.3884 0.1144 0.2141 +64553TIP3 OH2 5265 1.379 1.558 8.172 -0.0730 -0.6871 0.0887 +64553TIP3 H1 5266 1.288 1.528 8.164 0.0452 -1.0807 0.2125 +64553TIP3 H2 5267 1.377 1.648 8.139 -0.2368 -1.1679 -1.3081 +64554TIP3 OH2 5268 6.424 10.855 13.011 0.1413 -0.1612 0.3447 +64554TIP3 H1 5269 6.496 10.853 13.074 0.1752 -1.2078 0.2927 +64554TIP3 H2 5270 6.361 10.791 13.044 0.1086 -0.6486 -0.6235 +64555TIP3 OH2 5271 0.505 10.335 7.766 -0.5119 -0.2071 -0.1733 +64555TIP3 H1 5272 0.592 10.308 7.735 -1.2503 -2.1558 -0.6914 +64555TIP3 H2 5273 0.449 10.259 7.749 -2.1846 0.7612 0.7763 +64556TIP3 OH2 5274 5.558 0.182 14.002 0.6205 -0.4182 0.0553 +64556TIP3 H1 5275 5.536 0.095 14.036 1.9808 -1.4449 -1.5176 +64556TIP3 H2 5276 5.625 0.165 13.935 2.4794 2.0282 1.1562 +64557TIP3 OH2 5277 1.951 7.074 10.529 -0.2649 -0.7287 -0.4715 +64557TIP3 H1 5278 2.010 7.020 10.477 1.5994 -0.9267 1.6942 +64557TIP3 H2 5279 2.000 7.155 10.544 -1.8865 0.4497 -1.2921 +64558TIP3 OH2 5280 7.409 4.233 9.216 0.4696 -0.5446 -0.1586 +64558TIP3 H1 5281 7.418 4.325 9.194 -2.3838 -0.3345 -0.7741 +64558TIP3 H2 5282 7.417 4.230 9.311 0.2632 0.4064 -0.0992 +64559TIP3 OH2 5283 4.928 9.322 8.939 0.8453 0.1742 0.2596 +64559TIP3 H1 5284 4.878 9.372 9.003 -0.8583 0.8152 -1.4907 +64559TIP3 H2 5285 4.956 9.387 8.874 -0.9420 -0.9800 -1.7726 +64560TIP3 OH2 5286 7.866 4.419 14.561 0.6500 0.5072 -0.4719 +64560TIP3 H1 5287 7.868 4.323 14.559 -1.9405 0.3858 -0.2466 +64560TIP3 H2 5288 7.954 4.445 14.536 2.3441 -1.9451 2.2383 +64561TIP3 OH2 5289 1.149 5.589 11.470 0.4153 -0.3109 -0.2468 +64561TIP3 H1 5290 1.139 5.528 11.397 -0.2597 -0.4973 -0.0141 +64561TIP3 H2 5291 1.094 5.664 11.446 0.1010 -0.4217 0.1081 +64562TIP3 OH2 5292 6.267 6.878 15.261 0.5021 0.0568 -0.2153 +64562TIP3 H1 5293 6.203 6.869 15.191 -0.2420 -0.6075 0.5292 +64562TIP3 H2 5294 6.241 6.813 15.326 1.6390 0.1191 0.3302 +64563TIP3 OH2 5295 4.809 7.086 11.036 0.5678 0.3565 0.2590 +64563TIP3 H1 5296 4.852 7.123 11.113 0.5239 -1.3739 1.1622 +64563TIP3 H2 5297 4.737 7.033 11.071 -0.2886 0.5972 -1.0544 +64564TIP3 OH2 5298 10.590 7.056 8.397 0.0066 0.2582 0.2475 +64564TIP3 H1 5299 10.683 7.054 8.375 0.5229 1.0112 2.1251 +64564TIP3 H2 5300 10.584 7.008 8.480 -0.5671 3.4180 2.2211 +64565TIP3 OH2 5301 8.458 8.172 14.399 -0.8945 0.1494 0.9637 +64565TIP3 H1 5302 8.423 8.083 14.387 -1.4626 0.5350 -0.3978 +64565TIP3 H2 5303 8.414 8.224 14.331 0.9895 1.0446 0.3820 +64566TIP3 OH2 5304 2.023 10.776 14.577 0.1563 0.0380 -0.1808 +64566TIP3 H1 5305 1.954 10.756 14.639 0.2861 -0.4004 -0.1730 +64566TIP3 H2 5306 2.101 10.791 14.631 0.0015 0.8764 -0.1650 +64567TIP3 OH2 5307 0.633 6.362 14.650 -0.1240 0.3319 0.0894 +64567TIP3 H1 5308 0.617 6.313 14.731 1.0384 1.8166 1.2802 +64567TIP3 H2 5309 0.665 6.296 14.588 -0.6738 -0.7767 0.9489 +64568TIP3 OH2 5310 8.989 7.046 13.628 0.1390 0.1133 0.0872 +64568TIP3 H1 5311 9.080 7.068 13.649 0.9783 -0.1394 -2.8852 +64568TIP3 H2 5312 8.959 7.119 13.574 -0.1914 -1.4409 -1.9366 +64569TIP3 OH2 5313 6.434 11.071 8.788 -0.1546 0.0724 0.0155 +64569TIP3 H1 5314 6.375 11.022 8.731 0.8816 0.1807 -1.1992 +64569TIP3 H2 5315 6.411 11.043 8.876 -0.3475 -1.7533 -0.5719 +64570TIP3 OH2 5316 4.905 0.789 7.840 -0.3055 -0.1999 -0.2683 +64570TIP3 H1 5317 4.945 0.701 7.838 -1.0675 -0.5659 0.1276 +64570TIP3 H2 5318 4.979 0.848 7.849 0.1798 -0.8448 0.1169 +64571TIP3 OH2 5319 5.486 4.861 10.849 -0.6539 -0.4481 0.2200 +64571TIP3 H1 5320 5.567 4.911 10.842 -0.4536 -0.9007 -1.0096 +64571TIP3 H2 5321 5.496 4.810 10.929 -0.2782 0.4512 0.7599 +64572TIP3 OH2 5322 4.810 2.504 12.235 0.5711 0.2919 0.1002 +64572TIP3 H1 5323 4.889 2.451 12.248 1.1246 0.8825 -0.7200 +64572TIP3 H2 5324 4.765 2.461 12.162 -1.0758 -1.3767 1.9809 +64573TIP3 OH2 5325 1.649 3.332 8.090 -0.0629 0.0044 0.3735 +64573TIP3 H1 5326 1.604 3.412 8.062 -0.9902 -0.8050 -0.5479 +64573TIP3 H2 5327 1.686 3.354 8.175 0.5093 1.7043 -0.2714 +64574TIP3 OH2 5328 3.697 3.033 8.147 0.0248 0.1630 0.1266 +64574TIP3 H1 5329 3.708 2.982 8.067 -1.4294 -0.1155 0.0741 +64574TIP3 H2 5330 3.761 3.103 8.140 0.8614 -0.6564 -0.6249 +64575TIP3 OH2 5331 4.887 2.346 13.262 -0.1044 0.1757 0.0307 +64575TIP3 H1 5332 4.802 2.314 13.293 0.3236 -2.1539 -0.9463 +64575TIP3 H2 5333 4.886 2.327 13.168 0.7214 2.0375 -0.3919 +64576TIP3 OH2 5334 3.904 6.816 9.932 0.7876 0.2511 -0.0037 +64576TIP3 H1 5335 3.847 6.852 10.001 0.6735 -1.4094 0.8130 +64576TIP3 H2 5336 3.983 6.869 9.937 -0.5492 2.5314 -1.0601 +64577TIP3 OH2 5337 9.029 8.290 14.492 0.6376 0.3292 -0.2163 +64577TIP3 H1 5338 9.059 8.292 14.582 -0.6031 -2.3629 0.3420 +64577TIP3 H2 5339 9.082 8.222 14.450 -1.4556 -1.3170 -0.3657 +64578TIP3 OH2 5340 4.835 2.890 12.802 1.0426 -0.2144 0.0806 +64578TIP3 H1 5341 4.914 2.927 12.763 1.2425 -0.2526 0.4501 +64578TIP3 H2 5342 4.855 2.881 12.895 1.0434 -1.3688 -0.0225 +64579TIP3 OH2 5343 9.005 3.331 8.254 -0.3017 0.0417 0.1745 +64579TIP3 H1 5344 8.992 3.421 8.285 1.1691 0.4491 -0.2864 +64579TIP3 H2 5345 8.932 3.316 8.193 -1.3987 0.3628 1.3591 +64580TIP3 OH2 5346 5.818 2.340 14.056 0.3948 -0.4425 -0.4430 +64580TIP3 H1 5347 5.723 2.341 14.043 0.3575 -0.6622 -0.1948 +64580TIP3 H2 5348 5.829 2.369 14.147 0.5540 -0.6211 -0.4064 +64581TIP3 OH2 5349 1.690 6.090 12.007 0.1616 -0.8267 -0.1386 +64581TIP3 H1 5350 1.622 6.150 11.976 0.5392 0.7956 1.9605 +64581TIP3 H2 5351 1.751 6.082 11.934 -2.4884 -2.8357 -2.3480 +64582TIP3 OH2 5352 1.903 6.185 15.546 0.3299 0.8845 -0.0715 +64582TIP3 H1 5353 1.960 6.110 15.563 1.1526 0.9494 -2.2384 +64582TIP3 H2 5354 1.818 6.160 15.583 0.9099 -0.5874 0.3211 +64583TIP3 OH2 5355 2.505 7.076 13.307 0.5628 0.0844 -0.2561 +64583TIP3 H1 5356 2.521 7.167 13.282 0.5036 0.1049 -0.2191 +64583TIP3 H2 5357 2.411 7.072 13.323 0.1617 -0.4732 -2.3435 +64584TIP3 OH2 5358 2.710 0.347 13.214 -0.3245 0.3225 0.1310 +64584TIP3 H1 5359 2.769 0.291 13.164 -0.7517 1.1328 -1.3242 +64584TIP3 H2 5360 2.631 0.352 13.161 -1.5285 -0.2717 1.7675 +64585TIP3 OH2 5361 3.865 6.673 8.131 -0.3190 -1.0436 0.1671 +64585TIP3 H1 5362 3.801 6.745 8.134 0.3593 -0.4493 0.7363 +64585TIP3 H2 5363 3.948 6.713 8.158 0.2322 -1.8768 -0.2450 +64586TIP3 OH2 5364 9.449 0.457 10.403 0.8991 -0.1966 -0.0740 +64586TIP3 H1 5365 9.398 0.534 10.427 -0.3993 -0.0804 -2.7893 +64586TIP3 H2 5366 9.530 0.464 10.453 -0.2977 1.4739 1.7644 +64587TIP3 OH2 5367 8.189 11.012 15.467 -0.3277 -0.1432 -0.1813 +64587TIP3 H1 5368 8.153 10.951 15.402 -2.5060 0.5658 0.2658 +64587TIP3 H2 5369 8.276 10.977 15.487 -0.6128 -1.8191 -1.5825 +64588TIP3 OH2 5370 8.415 3.722 9.863 -0.3031 -0.1080 0.1326 +64588TIP3 H1 5371 8.351 3.709 9.794 1.7510 0.1725 -1.9471 +64588TIP3 H2 5372 8.446 3.812 9.851 -2.8202 1.5596 4.1484 +64589TIP3 OH2 5373 5.529 3.285 13.965 0.2089 0.2793 -0.1580 +64589TIP3 H1 5374 5.507 3.371 14.001 0.9019 0.1287 0.6543 +64589TIP3 H2 5375 5.521 3.225 14.040 -1.2002 -0.5340 -0.9135 +64590TIP3 OH2 5376 8.647 5.076 14.810 -0.0281 -0.1977 0.1800 +64590TIP3 H1 5377 8.677 5.021 14.738 -1.4801 0.3664 -0.8780 +64590TIP3 H2 5378 8.713 5.146 14.815 0.0740 -0.2291 -0.6017 +64591TIP3 OH2 5379 3.602 1.736 12.165 0.2205 0.2285 0.4674 +64591TIP3 H1 5380 3.528 1.683 12.194 0.6934 0.4584 2.1556 +64591TIP3 H2 5381 3.675 1.709 12.220 1.1020 0.8666 -0.3494 +64592TIP3 OH2 5382 4.740 1.213 9.522 0.1342 0.2400 -0.1909 +64592TIP3 H1 5383 4.654 1.175 9.501 -0.3533 0.5644 1.1276 +64592TIP3 H2 5384 4.801 1.140 9.512 -0.1954 0.1473 -1.7114 +64593TIP3 OH2 5385 1.519 4.628 14.170 0.1250 0.3018 0.6997 +64593TIP3 H1 5386 1.453 4.660 14.109 0.6799 0.8950 0.3963 +64593TIP3 H2 5387 1.555 4.708 14.210 2.5482 0.2110 -1.1068 +64594TIP3 OH2 5388 3.902 7.432 10.159 -0.2203 0.0588 -0.2148 +64594TIP3 H1 5389 3.963 7.474 10.219 -0.0237 -0.0917 -0.3059 +64594TIP3 H2 5390 3.817 7.472 10.178 -0.3268 -0.6249 0.7734 +64595TIP3 OH2 5391 5.934 4.646 12.506 0.0592 0.1013 -0.0026 +64595TIP3 H1 5392 5.859 4.587 12.507 -0.7974 1.1410 1.3453 +64595TIP3 H2 5393 5.995 4.609 12.569 -0.1864 0.2943 0.3506 +64596TIP3 OH2 5394 11.416 7.874 14.149 -0.0734 0.2828 0.1330 +64596TIP3 H1 5395 11.356 7.934 14.192 0.3150 -0.7673 2.2342 +64596TIP3 H2 5396 11.444 7.813 14.217 0.8454 -1.2769 -1.5248 +64597TIP3 OH2 5397 8.587 3.506 13.019 -0.8420 0.0427 0.4591 +64597TIP3 H1 5398 8.525 3.563 12.973 -0.3768 -0.0531 -0.2969 +64597TIP3 H2 5399 8.615 3.443 12.953 0.7821 0.6677 0.5070 +64598TIP3 OH2 5400 9.604 3.375 13.209 0.3165 0.2412 0.1132 +64598TIP3 H1 5401 9.633 3.418 13.129 -0.7817 0.6990 -0.0525 +64598TIP3 H2 5402 9.599 3.445 13.274 0.3885 0.0171 0.3670 +64599TIP3 OH2 5403 0.269 9.531 8.325 0.1621 -0.1999 0.6867 +64599TIP3 H1 5404 0.286 9.618 8.361 0.4080 0.1137 -0.1558 +64599TIP3 H2 5405 0.340 9.517 8.262 1.2476 -1.8174 2.1558 +64600TIP3 OH2 5406 3.965 10.215 10.788 -0.0728 -0.3815 -0.2009 +64600TIP3 H1 5407 3.915 10.176 10.860 -0.3366 1.0496 0.4359 +64600TIP3 H2 5408 3.937 10.307 10.787 0.0501 -0.3268 -2.0311 +64601TIP3 OH2 5409 7.111 8.433 8.949 0.0573 0.6564 -0.5913 +64601TIP3 H1 5410 7.203 8.419 8.927 -0.3127 0.4673 -2.1156 +64601TIP3 H2 5411 7.097 8.380 9.028 0.8828 -0.5612 -1.2370 +64602TIP3 OH2 5412 5.289 7.217 14.392 0.1165 0.4611 0.7008 +64602TIP3 H1 5413 5.242 7.265 14.461 -0.9938 0.0826 0.2347 +64602TIP3 H2 5414 5.275 7.125 14.413 0.1277 0.3450 0.2161 +64603TIP3 OH2 5415 8.614 9.907 13.507 0.0977 -0.3981 0.1123 +64603TIP3 H1 5416 8.656 9.993 13.517 -0.3699 -0.1769 0.1634 +64603TIP3 H2 5417 8.586 9.884 13.596 -2.2605 0.6560 -0.2973 +64604TIP3 OH2 5418 9.981 7.798 15.829 -0.6877 -0.3134 0.4679 +64604TIP3 H1 5419 9.994 7.869 15.892 0.4800 1.2055 -1.3638 +64604TIP3 H2 5420 10.059 7.743 15.839 1.1484 1.7060 -1.7379 +64605TIP3 OH2 5421 0.955 7.016 8.466 0.1705 -0.2452 -0.2875 +64605TIP3 H1 5422 0.861 7.004 8.475 -0.3150 1.6266 -2.0940 +64605TIP3 H2 5423 0.980 7.070 8.541 0.4473 -3.1163 1.8634 +64606TIP3 OH2 5424 0.488 2.795 13.161 0.2927 -0.3921 -0.4571 +64606TIP3 H1 5425 0.544 2.793 13.083 -0.2475 -0.2311 -0.8558 +64606TIP3 H2 5426 0.543 2.760 13.231 1.3495 0.9952 -0.5392 +64607TIP3 OH2 5427 2.943 1.564 11.831 -0.2711 0.0750 -0.5869 +64607TIP3 H1 5428 2.856 1.527 11.814 -0.5918 -0.0758 1.2363 +64607TIP3 H2 5429 2.959 1.545 11.923 1.6098 0.3184 -0.8357 +64608TIP3 OH2 5430 1.441 1.380 14.064 -0.2157 0.0640 0.5651 +64608TIP3 H1 5431 1.409 1.295 14.036 -0.8391 0.4722 0.0014 +64608TIP3 H2 5432 1.450 1.430 13.983 -1.2247 0.9941 1.0007 +64609TIP3 OH2 5433 9.321 6.272 10.833 0.0778 0.7863 -0.0042 +64609TIP3 H1 5434 9.255 6.307 10.772 0.3573 -1.0424 -1.4610 +64609TIP3 H2 5435 9.398 6.326 10.819 -0.1371 0.9328 -0.6622 +64610TIP3 OH2 5436 2.312 2.377 10.462 -0.2850 0.5684 -0.6882 +64610TIP3 H1 5437 2.226 2.335 10.470 -0.7140 1.3474 -1.1039 +64610TIP3 H2 5438 2.374 2.307 10.483 -0.9473 -0.5151 -2.1121 +64611TIP3 OH2 5439 5.704 3.109 10.010 -0.5305 0.0238 0.2290 +64611TIP3 H1 5440 5.652 3.178 10.051 -2.4221 -1.1248 -0.1209 +64611TIP3 H2 5441 5.640 3.056 9.963 0.9466 -1.6032 -0.0320 +64612TIP3 OH2 5442 4.127 3.475 12.120 -0.2130 -0.2384 0.0663 +64612TIP3 H1 5443 4.138 3.559 12.164 -2.3352 0.1375 -0.0068 +64612TIP3 H2 5444 4.137 3.495 12.027 -0.9017 -0.0020 0.0342 +64613TIP3 OH2 5445 5.421 7.147 13.702 -0.5079 -0.4767 0.4115 +64613TIP3 H1 5446 5.513 7.127 13.722 0.5438 2.4788 -0.8167 +64613TIP3 H2 5447 5.421 7.241 13.683 -3.8710 -0.3214 0.5744 +64614TIP3 OH2 5448 3.317 10.892 10.901 0.1119 -0.3813 -0.1903 +64614TIP3 H1 5449 3.400 10.906 10.947 0.0564 2.0275 -0.6697 +64614TIP3 H2 5450 3.259 10.854 10.967 0.6591 0.9703 1.1260 +64615TIP3 OH2 5451 11.367 8.998 9.183 0.1771 -0.1259 1.0317 +64615TIP3 H1 5452 11.423 9.033 9.114 -0.4998 -1.3012 -0.1703 +64615TIP3 H2 5453 11.414 8.922 9.216 -0.2039 -0.4724 0.7825 +64616TIP3 OH2 5454 8.755 3.405 13.791 -0.0528 -0.0156 -0.0319 +64616TIP3 H1 5455 8.815 3.469 13.752 -0.1444 -0.4061 -0.8255 +64616TIP3 H2 5456 8.703 3.373 13.717 1.4454 -2.6307 -0.0989 +64617TIP3 OH2 5457 2.225 7.517 12.794 0.0316 0.3192 -0.0028 +64617TIP3 H1 5458 2.154 7.463 12.829 0.5397 -0.0974 0.3936 +64617TIP3 H2 5459 2.299 7.499 12.851 1.3726 -1.6124 -2.1710 +64618TIP3 OH2 5460 3.681 0.719 9.159 0.9349 -0.0065 0.4457 +64618TIP3 H1 5461 3.764 0.680 9.131 0.7531 -0.8057 0.9896 +64618TIP3 H2 5462 3.655 0.668 9.235 0.5350 1.0053 1.0048 +64619TIP3 OH2 5463 0.222 1.640 10.139 -0.2672 -0.5615 0.4560 +64619TIP3 H1 5464 0.207 1.720 10.190 0.1956 -0.0837 -0.1479 +64619TIP3 H2 5465 0.210 1.666 10.048 2.0205 -0.6330 0.0782 +64620TIP3 OH2 5466 8.132 0.597 8.647 -0.1618 0.0744 0.0620 +64620TIP3 H1 5467 8.132 0.623 8.555 0.0531 0.3233 0.1327 +64620TIP3 H2 5468 8.209 0.640 8.684 -1.2029 1.4369 0.7625 +64621TIP3 OH2 5469 1.806 10.783 14.213 -0.4108 -0.0037 -0.3560 +64621TIP3 H1 5470 1.787 10.810 14.303 1.2628 -0.7056 0.2523 +64621TIP3 H2 5471 1.738 10.719 14.192 -0.8579 0.2178 0.3742 +64622TIP3 OH2 5472 6.730 0.641 14.398 0.2187 0.1607 -0.2212 +64622TIP3 H1 5473 6.671 0.708 14.434 -1.0389 -0.4527 -1.0603 +64622TIP3 H2 5474 6.707 0.636 14.305 1.1818 -0.5318 -0.4359 +64623TIP3 OH2 5475 1.086 11.416 14.874 0.3022 -0.9464 -0.0976 +64623TIP3 H1 5476 1.112 11.496 14.919 -0.4114 -1.7712 1.8823 +64623TIP3 H2 5477 1.073 11.352 14.944 -1.3532 -2.1630 -1.4188 +64624TIP3 OH2 5478 6.735 1.491 8.764 -0.8273 -0.3374 0.6497 +64624TIP3 H1 5479 6.715 1.573 8.810 -1.6584 -0.1209 -0.0666 +64624TIP3 H2 5480 6.717 1.423 8.828 -0.9774 0.0048 0.9799 +64625TIP3 OH2 5481 1.526 6.625 9.810 -0.2067 -0.1593 -0.3765 +64625TIP3 H1 5482 1.505 6.576 9.889 0.9438 -1.0786 -0.6030 +64625TIP3 H2 5483 1.563 6.559 9.750 1.0043 0.9005 -0.8436 +64626TIP3 OH2 5484 1.701 4.691 9.319 -0.3606 -0.0951 0.0955 +64626TIP3 H1 5485 1.664 4.742 9.391 1.1021 0.2531 0.6304 +64626TIP3 H2 5486 1.664 4.603 9.330 -2.3207 0.6095 -0.3935 +64627TIP3 OH2 5487 6.255 9.258 13.856 0.4442 -0.1995 0.1775 +64627TIP3 H1 5488 6.174 9.254 13.805 0.2957 -1.4605 0.4802 +64627TIP3 H2 5489 6.230 9.304 13.936 -0.4220 -1.9413 0.9823 +64628TIP3 OH2 5490 11.455 6.794 8.629 -0.0066 -0.6378 -0.3416 +64628TIP3 H1 5491 11.408 6.848 8.565 1.1020 1.1168 0.2685 +64628TIP3 H2 5492 11.386 6.760 8.686 -0.7158 0.5235 -0.4595 +64629TIP3 OH2 5493 9.743 10.110 11.736 0.3445 0.0009 0.2285 +64629TIP3 H1 5494 9.754 10.205 11.746 4.1215 -0.4160 1.6009 +64629TIP3 H2 5495 9.726 10.098 11.642 1.1971 1.9802 -0.2380 +64630TIP3 OH2 5496 6.593 6.693 11.101 -0.2207 -0.0060 0.6131 +64630TIP3 H1 5497 6.591 6.759 11.171 1.6809 -0.0589 0.7957 +64630TIP3 H2 5498 6.679 6.651 11.111 -0.1472 -0.4349 -1.3657 +64631TIP3 OH2 5499 2.647 6.743 15.044 -0.1076 0.3222 -0.4157 +64631TIP3 H1 5500 2.710 6.769 14.977 -0.7002 -0.2972 -1.2280 +64631TIP3 H2 5501 2.566 6.786 15.020 0.0552 1.4295 0.8465 +64632TIP3 OH2 5502 3.957 8.287 12.436 -0.5444 -0.2599 0.4131 +64632TIP3 H1 5503 3.872 8.273 12.395 -1.0197 0.6113 1.0819 +64632TIP3 H2 5504 4.012 8.217 12.400 -1.7097 -1.2537 0.4852 +64633TIP3 OH2 5505 5.676 8.212 10.433 0.1080 0.2980 -0.0865 +64633TIP3 H1 5506 5.583 8.189 10.430 -0.1929 1.4752 0.0086 +64633TIP3 H2 5507 5.692 8.237 10.524 0.4877 0.2323 -0.1329 +64634TIP3 OH2 5508 8.739 8.217 11.650 0.0728 0.8368 -0.1493 +64634TIP3 H1 5509 8.667 8.276 11.626 0.0812 1.1608 0.5878 +64634TIP3 H2 5510 8.810 8.240 11.589 -1.1576 -1.0654 -2.4418 +64635TIP3 OH2 5511 1.363 3.334 14.638 0.1919 -0.0111 0.4675 +64635TIP3 H1 5512 1.419 3.320 14.714 0.3101 -1.1498 0.1938 +64635TIP3 H2 5513 1.296 3.266 14.645 1.0723 -1.1244 -1.2156 +64636TIP3 OH2 5514 2.277 6.680 8.633 0.7034 0.1778 -0.0195 +64636TIP3 H1 5515 2.294 6.765 8.592 -0.0461 -0.4781 -1.7972 +64636TIP3 H2 5516 2.209 6.698 8.698 -0.8466 0.6790 -1.6894 +64637TIP3 OH2 5517 6.268 5.166 15.793 0.2040 -0.0227 -0.4508 +64637TIP3 H1 5518 6.314 5.145 15.712 1.9748 3.4408 -0.4975 +64637TIP3 H2 5519 6.210 5.238 15.770 0.4337 0.7585 1.2720 +64638TIP3 OH2 5520 6.631 3.955 3.596 -0.5722 0.2485 0.9541 +64638TIP3 H1 5521 6.619 3.882 3.535 1.1583 0.2557 0.5790 +64638TIP3 H2 5522 6.545 3.998 3.598 -0.8925 -0.2426 -0.8232 +64639TIP3 OH2 5523 9.278 7.262 10.666 -0.2699 -0.7908 -0.6484 +64639TIP3 H1 5524 9.272 7.173 10.631 2.4576 -1.4890 0.4104 +64639TIP3 H2 5525 9.194 7.277 10.708 -0.6332 -3.0568 -0.4379 +64640TIP3 OH2 5526 7.329 9.010 16.024 0.3334 0.6328 -0.3837 +64640TIP3 H1 5527 7.265 8.993 16.093 0.9145 -1.6748 -0.3282 +64640TIP3 H2 5528 7.278 9.054 15.955 -0.8974 0.4746 0.3856 +64641TIP3 OH2 5529 7.675 0.362 10.329 -0.7632 0.5182 0.3347 +64641TIP3 H1 5530 7.622 0.377 10.250 0.9743 -0.2357 -1.0486 +64641TIP3 H2 5531 7.653 0.273 10.356 -0.1348 0.1494 -0.3276 +64642TIP3 OH2 5532 8.756 8.241 12.404 -0.7734 -0.0056 0.9777 +64642TIP3 H1 5533 8.821 8.182 12.366 -0.5745 0.2640 0.8970 +64642TIP3 H2 5534 8.807 8.304 12.454 -1.0364 -0.3347 1.6659 +64643TIP3 OH2 5535 10.193 8.067 9.299 -0.0410 -0.4940 -0.3047 +64643TIP3 H1 5536 10.253 8.001 9.335 -0.1524 -1.2293 -1.4408 +64643TIP3 H2 5537 10.243 8.148 9.303 -0.0195 -0.5481 1.4190 +64644TIP3 OH2 5538 1.457 3.246 7.465 -0.0833 -0.1172 0.1781 +64644TIP3 H1 5539 1.527 3.259 7.401 -1.4960 -1.3715 -1.7374 +64644TIP3 H2 5540 1.459 3.152 7.483 -0.7465 -0.0293 0.7445 +64645TIP3 OH2 5541 4.459 1.713 14.188 0.5657 0.8633 -0.7415 +64645TIP3 H1 5542 4.407 1.700 14.110 0.7317 0.8976 -0.8592 +64645TIP3 H2 5543 4.439 1.638 14.244 -0.2856 1.3280 -0.4069 +64646TIP3 OH2 5544 1.939 4.807 13.596 -0.4619 0.1789 -0.3182 +64646TIP3 H1 5545 1.875 4.829 13.528 -0.7333 0.5560 0.0556 +64646TIP3 H2 5546 1.894 4.746 13.654 -0.4361 0.3326 -0.1355 +64647TIP3 OH2 5547 5.112 3.955 9.865 0.0683 0.0182 0.0925 +64647TIP3 H1 5548 5.129 3.900 9.789 -0.5902 0.4205 -0.3440 +64647TIP3 H2 5549 5.102 4.043 9.830 0.3298 0.2983 0.7088 +64648TIP3 OH2 5550 5.493 4.918 9.768 -0.3861 0.4859 0.3437 +64648TIP3 H1 5551 5.500 4.878 9.855 -0.7286 -1.3574 -0.4267 +64648TIP3 H2 5552 5.565 4.880 9.718 -1.4501 -0.1713 -0.7652 +64649TIP3 OH2 5553 6.402 1.128 12.787 -0.0296 0.7394 -0.3616 +64649TIP3 H1 5554 6.365 1.060 12.731 2.0177 -2.0338 1.3720 +64649TIP3 H2 5555 6.474 1.165 12.735 -0.4256 0.8202 -0.8698 +64650TIP3 OH2 5556 8.556 3.248 14.982 0.6441 -0.4355 0.0666 +64650TIP3 H1 5557 8.603 3.222 14.903 1.6646 -0.9826 0.8184 +64650TIP3 H2 5558 8.543 3.342 14.973 -2.4011 -0.9598 -2.3487 +64651TIP3 OH2 5559 3.191 0.161 17.182 -0.2510 -0.8913 -0.6594 +64651TIP3 H1 5560 3.243 0.082 17.167 1.6797 0.3058 -0.6496 +64651TIP3 H2 5561 3.223 0.224 17.117 -0.9637 0.2379 0.0400 +64652TIP3 OH2 5562 8.509 11.410 10.504 0.0843 -0.6073 0.1882 +64652TIP3 H1 5563 8.425 11.383 10.542 0.9336 -1.2761 1.6709 +64652TIP3 H2 5564 8.502 11.505 10.496 -0.6136 -0.5980 0.8155 +64653TIP3 OH2 5565 11.030 4.702 14.388 -0.0925 -0.2816 0.0425 +64653TIP3 H1 5566 11.033 4.665 14.476 -1.4905 0.3818 0.3929 +64653TIP3 H2 5567 10.939 4.728 14.376 -0.0188 -0.7105 -1.7558 +64654TIP3 OH2 5568 11.165 4.334 9.243 -0.1794 -0.9082 0.1818 +64654TIP3 H1 5569 11.121 4.297 9.167 1.1989 -0.4935 -0.8709 +64654TIP3 H2 5570 11.252 4.294 9.242 0.3638 0.2171 0.6633 +64655TIP3 OH2 5571 7.432 6.588 13.280 0.1884 -0.0388 -0.5135 +64655TIP3 H1 5572 7.359 6.562 13.224 1.3863 -0.7851 -1.7958 +64655TIP3 H2 5573 7.479 6.654 13.229 -0.1992 1.3024 0.7805 +64656TIP3 OH2 5574 4.687 2.957 14.180 0.0086 0.1099 0.2995 +64656TIP3 H1 5575 4.702 2.926 14.091 0.1599 -1.0551 0.7124 +64656TIP3 H2 5576 4.624 3.029 14.171 -0.1225 -0.1236 -0.7163 +64657TIP3 OH2 5577 3.765 6.567 8.453 0.1958 -0.0547 0.2442 +64657TIP3 H1 5578 3.742 6.592 8.363 0.1986 1.2635 0.5972 +64657TIP3 H2 5579 3.684 6.575 8.502 -0.0218 -1.6550 0.2118 +64658TIP3 OH2 5580 9.549 5.275 9.616 0.7454 -0.4299 0.3120 +64658TIP3 H1 5581 9.573 5.345 9.676 0.5632 0.7189 -0.8986 +64658TIP3 H2 5582 9.493 5.318 9.550 0.1688 -1.8285 -0.1515 +64659TIP3 OH2 5583 10.567 9.624 14.611 -0.1280 -0.3897 0.3155 +64659TIP3 H1 5584 10.631 9.602 14.543 -1.0963 0.6720 -1.0061 +64659TIP3 H2 5585 10.520 9.542 14.626 -0.3050 -0.5086 -0.7697 +64660TIP3 OH2 5586 4.966 3.260 11.451 -0.1114 -0.3835 0.1720 +64660TIP3 H1 5587 4.894 3.196 11.449 -1.2362 0.8411 0.2987 +64660TIP3 H2 5588 4.922 3.345 11.453 1.3654 0.4354 -0.9228 +64661TIP3 OH2 5589 9.593 9.148 12.364 -0.0962 0.0808 -0.0796 +64661TIP3 H1 5590 9.626 9.226 12.319 1.4455 -0.2762 0.3641 +64661TIP3 H2 5591 9.611 9.164 12.457 -0.1549 -0.6272 0.0623 +64662TIP3 OH2 5592 3.468 1.954 15.383 -0.2188 -0.5721 0.0619 +64662TIP3 H1 5593 3.451 1.926 15.473 -0.1460 -3.1095 -0.6339 +64662TIP3 H2 5594 3.563 1.967 15.380 -0.5142 2.4551 1.0404 +64663TIP3 OH2 5595 4.575 8.394 16.175 0.5670 0.1769 0.1850 +64663TIP3 H1 5596 4.497 8.427 16.130 -0.2000 0.5207 1.6935 +64663TIP3 H2 5597 4.562 8.299 16.179 0.1970 0.2369 0.4648 +64664TIP3 OH2 5598 0.644 2.081 12.799 0.1476 0.1128 -0.1474 +64664TIP3 H1 5599 0.611 2.041 12.718 1.6362 -0.9015 -0.3028 +64664TIP3 H2 5600 0.724 2.126 12.772 -0.4360 1.5441 0.4184 +64665TIP3 OH2 5601 11.386 3.750 11.924 0.0873 -0.5426 0.6004 +64665TIP3 H1 5602 11.391 3.834 11.969 -0.9317 -0.5728 0.7985 +64665TIP3 H2 5603 11.413 3.686 11.990 0.1291 -0.4417 0.6830 +64666TIP3 OH2 5604 8.432 4.180 10.896 -0.3606 -0.3337 -0.3933 +64666TIP3 H1 5605 8.517 4.224 10.894 -0.4530 -0.1711 -2.0556 +64666TIP3 H2 5606 8.369 4.250 10.912 -0.1690 -0.5451 1.5182 +64667TIP3 OH2 5607 2.028 8.632 9.877 -0.3500 0.2557 0.3506 +64667TIP3 H1 5608 1.983 8.552 9.901 -0.0480 0.2444 0.9208 +64667TIP3 H2 5609 2.121 8.608 9.876 -0.2878 0.4952 0.0975 +64668TIP3 OH2 5610 6.540 1.989 13.411 -0.5105 -0.1572 0.3164 +64668TIP3 H1 5611 6.460 1.984 13.464 0.6382 -2.4343 2.0196 +64668TIP3 H2 5612 6.610 2.003 13.475 0.7036 -0.6193 -0.8720 +64669TIP3 OH2 5613 8.937 0.683 14.259 0.2127 -0.2087 -0.1350 +64669TIP3 H1 5614 8.847 0.649 14.260 0.6015 -1.4658 -1.7800 +64669TIP3 H2 5615 8.989 0.614 14.300 0.4579 0.4286 0.6345 +64670TIP3 OH2 5616 6.510 2.922 10.142 0.2533 -0.3070 -0.0713 +64670TIP3 H1 5617 6.536 2.901 10.232 1.5394 -0.6140 -0.4946 +64670TIP3 H2 5618 6.462 3.004 10.149 1.8380 0.5912 0.6997 +64671TIP3 OH2 5619 7.985 5.198 13.593 -0.4050 0.2895 0.2588 +64671TIP3 H1 5620 8.048 5.212 13.664 -0.2270 0.8685 0.0036 +64671TIP3 H2 5621 7.919 5.140 13.629 -1.1395 1.7566 1.4113 +64672TIP3 OH2 5622 0.393 3.827 13.695 -0.3340 -0.1045 -0.5613 +64672TIP3 H1 5623 0.428 3.910 13.665 0.1360 0.0921 0.5090 +64672TIP3 H2 5624 0.372 3.841 13.787 0.9609 -1.5258 -0.0080 +64673TIP3 OH2 5625 6.239 5.506 12.825 0.1598 -0.0741 -0.4084 +64673TIP3 H1 5626 6.275 5.500 12.913 2.0706 -1.8225 -1.2346 +64673TIP3 H2 5627 6.292 5.446 12.772 -0.9084 0.9043 -2.7729 +64674TIP3 OH2 5628 7.150 2.965 9.059 0.0444 -0.4478 0.1705 +64674TIP3 H1 5629 7.129 2.912 8.982 0.2264 0.7716 -0.7683 +64674TIP3 H2 5630 7.161 2.902 9.130 -3.2828 -1.4485 -0.0209 +64675TIP3 OH2 5631 9.030 7.993 11.262 -0.0175 0.3872 -0.3834 +64675TIP3 H1 5632 9.090 8.060 11.229 -1.4477 1.8168 -0.1987 +64675TIP3 H2 5633 8.944 8.035 11.260 -0.6916 -0.7958 1.5388 +64676TIP3 OH2 5634 10.116 8.661 9.095 0.1627 -0.4526 -0.1559 +64676TIP3 H1 5635 10.061 8.622 9.163 1.9229 0.1441 1.7150 +64676TIP3 H2 5636 10.166 8.729 9.140 0.8530 0.5032 -2.2391 +64677TIP3 OH2 5637 0.024 8.388 8.605 0.4480 0.0862 -0.2045 +64677TIP3 H1 5638 0.119 8.392 8.595 0.4629 -0.4456 -0.3106 +64677TIP3 H2 5639 -0.010 8.387 8.516 0.3827 -0.5530 -0.1739 +64678TIP3 OH2 5640 11.081 3.208 14.587 -0.3675 -0.3153 0.7624 +64678TIP3 H1 5641 11.100 3.161 14.506 1.7892 -0.5829 1.3683 +64678TIP3 H2 5642 11.100 3.146 14.656 -0.8056 0.3700 1.5210 +64679TIP3 OH2 5643 2.052 4.653 8.603 -0.2121 0.7223 0.3844 +64679TIP3 H1 5644 2.035 4.559 8.609 0.3629 0.5928 0.0931 +64679TIP3 H2 5645 1.970 4.695 8.629 0.0679 0.1712 2.2791 +64680TIP3 OH2 5646 3.248 1.896 13.767 0.2334 0.2336 -0.1602 +64680TIP3 H1 5647 3.188 1.942 13.709 -1.9679 -0.7016 1.2733 +64680TIP3 H2 5648 3.330 1.946 13.760 -1.1864 2.6417 -0.8405 +64681TIP3 OH2 5649 1.570 8.793 12.147 0.1681 0.1020 0.1558 +64681TIP3 H1 5650 1.602 8.869 12.097 -2.3015 0.1028 -1.6076 +64681TIP3 H2 5651 1.478 8.786 12.123 0.5436 -4.1974 -0.7288 +64682TIP3 OH2 5652 8.181 5.325 9.257 0.1366 0.1068 0.0452 +64682TIP3 H1 5653 8.141 5.319 9.170 -0.1901 1.9469 0.0132 +64682TIP3 H2 5654 8.273 5.344 9.240 0.2435 -0.3372 0.1132 +64683TIP3 OH2 5655 10.950 0.729 14.457 -0.3693 0.0176 -0.5543 +64683TIP3 H1 5656 10.872 0.785 14.457 0.6853 1.5683 0.7302 +64683TIP3 H2 5657 10.931 0.662 14.523 -0.5519 0.4805 -0.1300 +64684TIP3 OH2 5658 2.429 2.061 10.330 -0.2095 -0.2462 0.2215 +64684TIP3 H1 5659 2.422 2.091 10.420 -2.6397 -0.5591 0.1890 +64684TIP3 H2 5660 2.517 2.089 10.302 -0.2212 1.7746 1.9695 +64685TIP3 OH2 5661 8.997 3.986 8.938 -0.5052 0.2949 0.1562 +64685TIP3 H1 5662 9.022 3.920 9.003 -1.0499 0.7968 0.8741 +64685TIP3 H2 5663 9.077 4.036 8.923 0.4942 -1.7363 -1.8809 +64686TIP3 OH2 5664 3.331 1.658 11.917 -0.2134 0.0315 -0.0054 +64686TIP3 H1 5665 3.330 1.567 11.888 0.3705 0.0774 -0.1876 +64686TIP3 H2 5666 3.387 1.703 11.854 0.3239 0.3171 0.6542 +64687TIP3 OH2 5667 3.324 8.765 13.538 -0.1582 -0.0328 0.0321 +64687TIP3 H1 5668 3.356 8.855 13.531 0.4532 -0.2770 -0.3802 +64687TIP3 H2 5669 3.339 8.727 13.452 1.1569 -1.0234 0.6559 +64688TIP3 OH2 5670 11.166 0.045 10.921 0.4234 -0.2167 -0.4130 +64688TIP3 H1 5671 11.107 0.082 10.855 2.4528 1.2344 -1.5249 +64688TIP3 H2 5672 11.196 0.120 10.972 2.1481 -0.6961 -0.6343 +64689TIP3 OH2 5673 3.833 5.934 13.999 0.0217 -0.0852 -0.1378 +64689TIP3 H1 5674 3.778 5.948 13.922 -0.9441 -2.2460 0.0854 +64689TIP3 H2 5675 3.794 5.858 14.043 0.7158 0.8873 2.3360 +64690TIP3 OH2 5676 6.429 3.279 10.266 0.8960 0.2305 0.0643 +64690TIP3 H1 5677 6.334 3.286 10.274 0.9324 1.1210 -0.1991 +64690TIP3 H2 5678 6.448 3.313 10.179 1.3447 -1.1547 -0.4019 +64691TIP3 OH2 5679 1.172 9.140 11.142 -0.0487 -0.1244 -0.1972 +64691TIP3 H1 5680 1.077 9.128 11.146 0.1907 -2.1250 0.2666 +64691TIP3 H2 5681 1.194 9.128 11.050 -0.1625 -0.4211 -0.1865 +64692TIP3 OH2 5682 3.411 8.902 12.919 -0.0364 0.2002 -0.1955 +64692TIP3 H1 5683 3.421 8.905 13.014 0.6903 0.1055 -0.2691 +64692TIP3 H2 5684 3.496 8.874 12.886 -0.8900 -2.0159 -0.7281 +64693TIP3 OH2 5685 8.668 2.065 15.423 0.7393 -0.2935 -0.0897 +64693TIP3 H1 5686 8.660 2.088 15.516 0.1868 -0.2874 -0.1331 +64693TIP3 H2 5687 8.661 2.149 15.378 -1.9935 -0.5322 -0.2909 +64694TIP3 OH2 5688 6.579 3.646 16.280 -0.0686 -0.3251 0.6323 +64694TIP3 H1 5689 6.627 3.564 16.279 -0.5981 -0.6482 1.2016 +64694TIP3 H2 5690 6.503 3.629 16.335 0.6191 0.9867 2.0545 +64695TIP3 OH2 5691 0.985 11.054 13.304 0.1381 -0.1142 0.2280 +64695TIP3 H1 5692 0.920 11.092 13.363 -0.2527 -1.2736 0.5749 +64695TIP3 H2 5693 1.026 10.985 13.355 -0.3627 -1.3033 -0.9147 +64696TIP3 OH2 5694 0.288 7.772 8.773 0.1078 -0.4045 -0.1572 +64696TIP3 H1 5695 0.356 7.725 8.725 -0.1078 -1.1582 0.2407 +64696TIP3 H2 5696 0.313 7.864 8.769 -1.1026 -0.0922 -3.6723 +64697TIP3 OH2 5697 5.267 0.767 15.217 -0.0592 0.4384 0.2741 +64697TIP3 H1 5698 5.177 0.747 15.241 -0.4184 2.0646 0.3819 +64697TIP3 H2 5699 5.273 0.863 15.219 1.3087 0.4389 -1.0081 +64698TIP3 OH2 5700 7.078 0.425 8.374 -0.3750 0.3420 -0.2755 +64698TIP3 H1 5701 7.103 0.512 8.405 -0.0272 0.2660 -0.3424 +64698TIP3 H2 5702 7.072 0.372 8.453 0.6453 0.1135 -0.3442 +64699TIP3 OH2 5703 9.919 3.351 8.346 -0.5043 0.8008 -0.2421 +64699TIP3 H1 5704 9.939 3.398 8.265 0.2972 0.7765 -0.0615 +64699TIP3 H2 5705 9.998 3.358 8.399 -0.4222 -0.6098 -0.1385 +64700TIP3 OH2 5706 5.793 9.897 13.221 0.0114 0.0754 0.2201 +64700TIP3 H1 5707 5.835 9.915 13.305 2.2546 -0.5005 -0.7034 +64700TIP3 H2 5708 5.830 9.814 13.193 -2.2315 -0.7835 -0.4526 +64701TIP3 OH2 5709 4.326 6.491 8.949 0.3293 0.2853 0.1678 +64701TIP3 H1 5710 4.281 6.558 8.896 2.4958 2.1572 0.5367 +64701TIP3 H2 5711 4.261 6.466 9.015 -1.5107 -0.1235 -1.6966 +64702TIP3 OH2 5712 1.682 2.717 10.860 -0.0370 0.1291 -0.3456 +64702TIP3 H1 5713 1.665 2.657 10.932 -0.6409 0.5993 -0.0890 +64702TIP3 H2 5714 1.778 2.718 10.852 0.0762 0.5596 0.8705 +64703TIP3 OH2 5715 5.169 1.912 10.996 0.4666 0.1473 0.3243 +64703TIP3 H1 5716 5.212 1.988 11.034 -0.1408 0.6616 0.0129 +64703TIP3 H2 5717 5.110 1.949 10.930 -0.0328 -0.5706 0.3541 +64704TIP3 OH2 5718 2.708 8.290 10.963 -0.4546 0.1274 0.1006 +64704TIP3 H1 5719 2.660 8.221 11.009 -1.3823 0.7461 0.1103 +64704TIP3 H2 5720 2.690 8.369 11.015 -0.0124 0.5068 -0.3149 +64705TIP3 OH2 5721 3.893 6.250 9.008 0.8640 0.7981 0.2447 +64705TIP3 H1 5722 3.922 6.241 9.099 0.4283 0.6478 0.3734 +64705TIP3 H2 5723 3.911 6.164 8.969 3.4402 1.6051 -0.5380 +64706TIP3 OH2 5724 3.052 6.262 8.901 0.1910 0.1797 0.4677 +64706TIP3 H1 5725 3.122 6.310 8.945 2.2242 -2.7251 0.7100 +64706TIP3 H2 5726 2.985 6.250 8.969 1.4698 -0.7593 1.6084 +64707TIP3 OH2 5727 5.098 9.630 9.456 0.0709 0.8096 -0.4769 +64707TIP3 H1 5728 5.040 9.576 9.402 0.3260 -0.2196 0.2507 +64707TIP3 H2 5729 5.041 9.698 9.491 -0.8265 -0.4142 0.5434 +64708TIP3 OH2 5730 4.999 2.854 8.278 0.0870 -0.2823 -0.0759 +64708TIP3 H1 5731 5.063 2.898 8.334 1.0607 -0.9302 -0.6638 +64708TIP3 H2 5732 4.924 2.839 8.335 1.2695 -1.4455 1.2369 +64709TIP3 OH2 5733 5.052 4.856 15.296 -0.0423 -0.6232 0.3174 +64709TIP3 H1 5734 4.982 4.902 15.342 0.2182 0.9164 -0.7646 +64709TIP3 H2 5735 5.007 4.798 15.235 -0.3592 -0.6037 0.5319 +64710TIP3 OH2 5736 9.347 4.170 11.719 0.2985 -0.3198 -0.3806 +64710TIP3 H1 5737 9.306 4.145 11.637 -0.4084 0.6900 -0.3528 +64710TIP3 H2 5738 9.387 4.089 11.752 -3.2702 -1.8822 0.5508 +64711TIP3 OH2 5739 11.059 8.139 11.475 -0.1890 -0.3351 0.5073 +64711TIP3 H1 5740 11.081 8.096 11.393 -1.8307 1.4112 -0.9240 +64711TIP3 H2 5741 11.144 8.158 11.516 0.7412 0.2025 -1.5623 +64712TIP3 OH2 5742 11.401 2.609 11.824 -0.2504 -0.2953 -0.5466 +64712TIP3 H1 5743 11.471 2.573 11.770 1.9130 1.4258 0.8995 +64712TIP3 H2 5744 11.338 2.646 11.762 0.7674 -0.7509 -1.8892 +64713TIP3 OH2 5745 10.302 5.770 13.970 -0.5642 -0.2090 0.2903 +64713TIP3 H1 5746 10.224 5.811 14.009 -1.3273 -0.3747 -1.0055 +64713TIP3 H2 5747 10.275 5.679 13.954 0.2808 -0.5650 0.8531 +64714TIP3 OH2 5748 10.832 2.846 9.645 -0.0673 -0.0713 -0.3330 +64714TIP3 H1 5749 10.895 2.788 9.688 -0.3595 0.5918 1.0584 +64714TIP3 H2 5750 10.834 2.820 9.553 -0.8438 -2.9117 0.3596 +64715TIP3 OH2 5751 2.951 9.522 10.630 0.1527 -0.7480 -0.0253 +64715TIP3 H1 5752 3.007 9.473 10.690 0.3308 0.0733 0.4993 +64715TIP3 H2 5753 2.892 9.571 10.687 -0.5318 -0.9295 -0.5567 +64716TIP3 OH2 5754 1.267 0.195 14.076 0.3969 0.0762 0.7804 +64716TIP3 H1 5755 1.254 0.290 14.082 2.6277 0.7621 -2.6549 +64716TIP3 H2 5756 1.199 0.166 14.015 0.7472 -0.2539 0.5449 +64717TIP3 OH2 5757 9.815 7.125 9.454 0.2453 -0.6487 -0.1752 +64717TIP3 H1 5758 9.748 7.185 9.421 0.2002 -0.6504 -0.0867 +64717TIP3 H2 5759 9.889 7.181 9.477 0.4611 -0.6928 -0.7315 +64718TIP3 OH2 5760 5.843 6.340 10.501 0.3477 0.2630 0.1457 +64718TIP3 H1 5761 5.850 6.316 10.409 0.6172 -0.2289 0.2885 +64718TIP3 H2 5762 5.868 6.260 10.549 -1.5031 -0.0447 0.6699 +64719TIP3 OH2 5763 6.910 0.699 7.990 0.6061 0.4649 -0.4690 +64719TIP3 H1 5764 6.929 0.615 8.033 -1.2589 -0.5806 -1.5357 +64719TIP3 H2 5765 6.875 0.754 8.059 -0.7138 -0.5951 -0.2540 +64720TIP3 OH2 5766 11.245 7.130 15.814 -0.7148 -1.5448 0.2823 +64720TIP3 H1 5767 11.269 7.068 15.746 -0.3700 -0.2806 -0.7962 +64720TIP3 H2 5768 11.329 7.163 15.848 -0.8883 -1.0574 0.2516 +64721TIP3 OH2 5769 2.521 7.876 15.033 -0.4692 0.2682 0.5806 +64721TIP3 H1 5770 2.476 7.794 15.054 2.8493 -1.9415 -0.1325 +64721TIP3 H2 5771 2.539 7.916 15.118 0.0786 -1.0968 1.1345 +64722TIP3 OH2 5772 6.761 0.908 7.604 -0.0236 -0.0608 0.2847 +64722TIP3 H1 5773 6.753 0.814 7.588 -0.0614 -0.4984 2.5791 +64722TIP3 H2 5774 6.841 0.917 7.657 -0.2302 1.1576 0.4278 +64723TIP3 OH2 5775 10.431 4.032 8.614 -0.5010 0.7683 -0.1263 +64723TIP3 H1 5776 10.504 3.975 8.588 -0.5084 1.0525 -0.7728 +64723TIP3 H2 5777 10.365 4.019 8.546 -0.0870 2.3388 -0.8585 +64724TIP3 OH2 5778 6.936 5.108 12.545 -0.3588 0.0105 -0.4996 +64724TIP3 H1 5779 6.898 5.048 12.481 0.1465 -0.9477 0.0693 +64724TIP3 H2 5780 6.946 5.191 12.498 -2.4588 0.0902 -0.8697 +64725TIP3 OH2 5781 3.925 6.944 11.873 0.1816 0.3500 0.3498 +64725TIP3 H1 5782 3.853 6.882 11.884 0.0150 -0.0330 -2.2234 +64725TIP3 H2 5783 3.886 7.029 11.893 -1.5062 0.3416 -2.3994 +64726TIP3 OH2 5784 5.146 3.259 13.879 -0.0243 -0.3121 -0.0182 +64726TIP3 H1 5785 5.194 3.259 13.962 1.9756 -0.2024 -1.0899 +64726TIP3 H2 5786 5.128 3.351 13.861 0.4533 -0.2409 -0.1644 +64727TIP3 OH2 5787 9.159 4.316 14.383 0.2736 -0.6623 0.2758 +64727TIP3 H1 5788 9.239 4.368 14.373 -0.4527 0.7111 1.3392 +64727TIP3 H2 5789 9.170 4.245 14.320 1.6032 0.4018 -0.7837 +64728TIP3 OH2 5790 6.572 10.307 15.463 0.3072 -0.1352 -0.1558 +64728TIP3 H1 5791 6.622 10.322 15.543 2.2645 -0.9455 -1.1399 +64728TIP3 H2 5792 6.580 10.212 15.448 1.6199 0.2505 -2.2590 +64729TIP3 OH2 5793 10.634 8.884 12.922 0.5955 0.7737 0.0416 +64729TIP3 H1 5794 10.540 8.892 12.941 0.5340 -0.5579 0.3782 +64729TIP3 H2 5795 10.647 8.938 12.844 -0.6729 0.1300 -0.6469 +64730TIP3 OH2 5796 8.029 8.813 9.254 0.5030 0.1414 -0.0986 +64730TIP3 H1 5797 8.010 8.793 9.162 0.8491 -1.0388 0.0743 +64730TIP3 H2 5798 8.122 8.790 9.264 0.9205 1.7824 0.1509 +64731TIP3 OH2 5799 9.091 6.404 13.744 0.1163 0.1484 0.6052 +64731TIP3 H1 5800 9.060 6.489 13.776 0.8740 1.5023 -1.9314 +64731TIP3 H2 5801 9.019 6.344 13.763 -0.9245 1.5903 1.4940 +64732TIP3 OH2 5802 11.069 9.586 10.182 0.4013 -0.3020 0.0082 +64732TIP3 H1 5803 11.073 9.505 10.132 0.8857 -1.2869 1.5559 +64732TIP3 H2 5804 11.151 9.631 10.162 -0.0892 0.0813 -1.2430 +64733TIP3 OH2 5805 10.344 6.549 10.499 0.2622 0.4135 -0.0080 +64733TIP3 H1 5806 10.274 6.590 10.448 -0.3960 -0.1302 0.4439 +64733TIP3 H2 5807 10.313 6.553 10.590 1.3315 1.1896 0.3428 +64734TIP3 OH2 5808 11.114 2.091 13.809 -0.0440 0.0834 0.6388 +64734TIP3 H1 5809 11.133 2.139 13.889 1.3692 -1.3323 1.1977 +64734TIP3 H2 5810 11.164 2.010 13.817 -1.7703 -1.1722 -0.5970 +64735TIP3 OH2 5811 0.298 8.391 9.341 0.2418 -0.3652 -0.6536 +64735TIP3 H1 5812 0.322 8.333 9.269 -0.2326 -1.7005 0.2193 +64735TIP3 H2 5813 0.370 8.452 9.348 1.3318 -1.5836 -0.8594 +64736TIP3 OH2 5814 7.160 2.753 15.543 -0.4742 0.1227 0.4191 +64736TIP3 H1 5815 7.233 2.703 15.508 0.2887 1.0672 0.6067 +64736TIP3 H2 5816 7.184 2.771 15.634 -0.6084 1.0175 0.2891 +64737TIP3 OH2 5817 5.404 7.457 14.339 -0.1169 0.0099 -0.3209 +64737TIP3 H1 5818 5.483 7.421 14.297 0.1216 0.2550 -0.0908 +64737TIP3 H2 5819 5.356 7.380 14.369 0.5808 -0.1234 0.5034 +64738TIP3 OH2 5820 7.638 9.741 9.029 -0.1215 0.1899 -0.0655 +64738TIP3 H1 5821 7.626 9.650 9.058 -1.3391 0.3913 0.1233 +64738TIP3 H2 5822 7.648 9.735 8.934 2.0685 -0.3177 0.1492 +64739TIP3 OH2 5823 6.260 6.700 15.010 0.4463 0.4446 0.1840 +64739TIP3 H1 5824 6.297 6.674 15.094 1.4301 1.1364 -0.0273 +64739TIP3 H2 5825 6.209 6.624 14.982 -0.1886 0.3398 1.5644 +64740TIP3 OH2 5826 2.309 8.530 10.881 -0.4947 -0.2481 -0.3899 +64740TIP3 H1 5827 2.298 8.448 10.832 0.5660 0.4794 -1.9125 +64740TIP3 H2 5828 2.339 8.502 10.967 -1.7666 -1.5318 -0.3209 +64741TIP3 OH2 5829 3.852 1.059 10.565 0.0901 -0.1209 -0.3354 +64741TIP3 H1 5830 3.894 1.080 10.648 -0.4636 -0.4892 0.0420 +64741TIP3 H2 5831 3.857 0.964 10.559 1.8391 -0.0033 -1.6412 +64742TIP3 OH2 5832 5.689 6.013 12.139 -0.2999 0.2867 -0.0101 +64742TIP3 H1 5833 5.637 6.029 12.060 0.7764 1.2546 -0.5570 +64742TIP3 H2 5834 5.723 5.924 12.127 -1.2917 -0.1094 0.0487 +64743TIP3 OH2 5835 8.311 10.540 15.194 -0.4551 0.2076 -0.3228 +64743TIP3 H1 5836 8.334 10.597 15.266 0.9344 -0.1551 -0.4456 +64743TIP3 H2 5837 8.318 10.452 15.230 -0.7296 0.0631 -0.6243 +64744TIP3 OH2 5838 7.347 0.480 14.945 -0.2466 -0.1830 -0.5831 +64744TIP3 H1 5839 7.276 0.495 14.884 0.1377 0.0887 -0.9670 +64744TIP3 H2 5840 7.409 0.552 14.930 0.7988 -1.1823 -1.2676 +64745TIP3 OH2 5841 7.141 5.300 7.774 0.5076 -0.3194 -0.2355 +64745TIP3 H1 5842 7.072 5.242 7.741 1.2906 -1.0151 -0.6797 +64745TIP3 H2 5843 7.147 5.369 7.708 1.4453 -1.2226 -1.1503 +64746TIP3 OH2 5844 7.052 4.372 9.195 0.6141 -0.0807 0.2791 +64746TIP3 H1 5845 7.040 4.279 9.173 -2.6441 0.2133 0.2581 +64746TIP3 H2 5846 7.061 4.373 9.290 0.2068 -0.4072 0.3241 +64747TIP3 OH2 5847 7.841 2.085 14.587 -0.0235 0.0640 0.1123 +64747TIP3 H1 5848 7.832 2.089 14.682 -0.3850 2.8821 0.0394 +64747TIP3 H2 5849 7.751 2.076 14.554 -0.2440 2.1453 0.0208 +64748TIP3 OH2 5850 0.739 9.103 9.600 -0.8513 -0.3288 0.5053 +64748TIP3 H1 5851 0.805 9.056 9.651 -0.4476 -1.1494 -0.7246 +64748TIP3 H2 5852 0.701 9.165 9.661 -0.1583 -1.0562 1.7096 +64749TIP3 OH2 5853 8.976 6.169 14.564 0.3584 -0.3471 0.2320 +64749TIP3 H1 5854 8.981 6.254 14.608 -0.8850 1.4071 -2.7461 +64749TIP3 H2 5855 9.063 6.156 14.526 0.5764 -0.4748 0.7665 +64750TIP3 OH2 5856 6.700 7.045 15.601 -0.5209 0.2857 0.3431 +64750TIP3 H1 5857 6.639 6.972 15.609 0.3045 -0.4503 0.0033 +64750TIP3 H2 5858 6.740 7.052 15.688 0.2067 -0.3886 0.0664 +64751TIP3 OH2 5859 9.033 6.757 8.993 -0.6185 0.7026 -0.4425 +64751TIP3 H1 5860 9.089 6.726 9.064 -1.0466 -0.3935 -0.5617 +64751TIP3 H2 5861 9.093 6.798 8.931 -0.1184 0.7348 0.0554 +64752TIP3 OH2 5862 1.583 2.004 8.586 -0.0685 0.3441 -0.2841 +64752TIP3 H1 5863 1.549 2.087 8.554 -0.6286 0.1492 -0.1988 +64752TIP3 H2 5864 1.549 1.939 8.524 0.2281 0.1576 -0.2548 +64753TIP3 OH2 5865 9.084 1.653 9.377 0.2017 -0.0874 -0.4609 +64753TIP3 H1 5866 9.002 1.668 9.424 1.0155 -0.8601 1.3142 +64753TIP3 H2 5867 9.121 1.740 9.365 0.4020 0.1128 1.2402 +64754TIP3 OH2 5868 6.923 8.711 12.018 -0.3013 0.4560 -0.1309 +64754TIP3 H1 5869 6.885 8.732 12.104 0.2915 0.8533 0.0381 +64754TIP3 H2 5870 6.858 8.653 11.977 -1.4175 1.6356 -0.1108 +64755TIP3 OH2 5871 9.712 6.693 8.527 -0.3090 -0.0221 -0.1199 +64755TIP3 H1 5872 9.732 6.623 8.588 -0.1478 -0.0615 -0.2175 +64755TIP3 H2 5873 9.658 6.754 8.577 0.5967 0.4165 0.3515 +64756TIP3 OH2 5874 5.496 7.191 10.988 -0.2452 0.5025 0.2394 +64756TIP3 H1 5875 5.495 7.248 10.912 1.2825 4.8243 3.0690 +64756TIP3 H2 5876 5.405 7.191 11.019 -0.4624 0.5035 -0.4002 +64757TIP3 OH2 5877 3.254 5.533 15.451 0.2465 -0.1998 0.0426 +64757TIP3 H1 5878 3.182 5.578 15.406 -0.6584 -0.8014 0.8468 +64757TIP3 H2 5879 3.300 5.603 15.498 0.8748 0.3524 -1.3318 +64758TIP3 OH2 5880 8.925 4.360 9.864 0.0489 0.1250 0.1637 +64758TIP3 H1 5881 8.883 4.400 9.941 0.6411 -0.8197 1.0066 +64758TIP3 H2 5882 8.876 4.280 9.849 0.3717 -0.0402 -0.0104 +64759TIP3 OH2 5883 4.571 0.257 8.016 0.3063 -0.2577 0.3443 +64759TIP3 H1 5884 4.516 0.201 7.962 -0.7071 -0.7255 1.7839 +64759TIP3 H2 5885 4.569 0.216 8.103 0.9921 1.0275 1.0015 +64760TIP3 OH2 5886 2.674 2.211 14.156 0.1945 -0.0486 -0.3369 +64760TIP3 H1 5887 2.617 2.194 14.080 0.9275 0.8193 -1.1119 +64760TIP3 H2 5888 2.734 2.137 14.157 0.7280 0.3515 -1.1558 +64761TIP3 OH2 5889 0.287 10.727 8.634 -0.1213 -0.4163 -0.3167 +64761TIP3 H1 5890 0.256 10.776 8.710 -0.0769 -0.7890 -0.0572 +64761TIP3 H2 5891 0.252 10.639 8.646 -0.1528 -0.4659 -0.7534 +64762TIP3 OH2 5892 5.513 1.368 10.706 -0.0846 -0.2282 0.3000 +64762TIP3 H1 5893 5.454 1.383 10.779 -0.1658 -0.8791 0.3705 +64762TIP3 H2 5894 5.461 1.389 10.628 0.0684 0.6684 0.4361 +64763TIP3 OH2 5895 2.523 2.458 8.924 0.6244 -0.7976 0.0901 +64763TIP3 H1 5896 2.435 2.422 8.918 -0.5474 1.4527 2.0052 +64763TIP3 H2 5897 2.528 2.522 8.853 -0.2725 0.8337 1.4302 +64764TIP3 OH2 5898 9.721 4.809 12.438 0.0229 0.5942 -0.7058 +64764TIP3 H1 5899 9.707 4.864 12.515 -1.0822 1.0415 -1.1955 +64764TIP3 H2 5900 9.795 4.848 12.392 1.2188 -0.1574 0.5333 +64765TIP3 OH2 5901 1.272 6.344 12.533 -0.7590 -0.4311 -0.8228 +64765TIP3 H1 5902 1.314 6.261 12.557 1.4549 1.2314 1.5838 +64765TIP3 H2 5903 1.312 6.368 12.449 0.2635 -0.7506 -0.4424 +64766TIP3 OH2 5904 10.135 7.927 11.203 -0.6232 0.1804 -0.0243 +64766TIP3 H1 5905 10.041 7.914 11.210 -1.0135 0.0079 -3.6195 +64766TIP3 H2 5906 10.174 7.844 11.228 -1.6273 -0.5492 -0.8180 +64767TIP3 OH2 5907 0.942 10.017 13.102 0.0441 -0.1908 -0.7206 +64767TIP3 H1 5908 1.018 10.015 13.161 -0.1963 0.0555 -0.3979 +64767TIP3 H2 5909 0.980 10.011 13.015 0.5403 1.3870 -0.6346 +64768TIP3 OH2 5910 7.287 4.804 12.765 0.4226 0.0790 0.3290 +64768TIP3 H1 5911 7.225 4.755 12.820 -1.0097 1.4818 0.0345 +64768TIP3 H2 5912 7.237 4.828 12.688 2.0391 -0.7061 -1.0187 +64769TIP3 OH2 5913 0.123 11.154 10.206 0.1121 -0.1063 0.1168 +64769TIP3 H1 5914 0.159 11.202 10.131 0.9968 -0.3242 0.3950 +64769TIP3 H2 5915 0.071 11.219 10.253 -0.7758 -0.0605 -0.8861 +64770TIP3 OH2 5916 3.683 0.476 11.528 0.2252 -0.0982 -0.7323 +64770TIP3 H1 5917 3.728 0.513 11.604 0.9441 -2.3840 0.0373 +64770TIP3 H2 5918 3.709 0.532 11.455 -0.0081 1.8014 0.5834 +64771TIP3 OH2 5919 3.765 4.251 11.192 -0.0138 -0.1972 -0.2176 +64771TIP3 H1 5920 3.825 4.183 11.223 0.0336 -0.7884 -1.5406 +64771TIP3 H2 5921 3.728 4.215 11.112 -1.7908 0.3636 0.3083 +64772TIP3 OH2 5922 7.850 3.757 14.910 0.3491 -0.1407 -0.0400 +64772TIP3 H1 5923 7.851 3.837 14.961 2.3228 -1.2876 1.8815 +64772TIP3 H2 5924 7.941 3.728 14.908 -0.4188 -2.8333 0.1735 +64773TIP3 OH2 5925 3.335 3.656 9.872 -0.6716 -0.2521 -0.0424 +64773TIP3 H1 5926 3.387 3.676 9.793 -3.2856 1.2382 -1.5220 +64773TIP3 H2 5927 3.322 3.741 9.914 -0.1477 -0.9121 1.5092 +64774TIP3 OH2 5928 5.416 6.942 13.455 0.1747 0.0964 0.0605 +64774TIP3 H1 5929 5.423 6.860 13.405 1.9277 0.5365 -0.4740 +64774TIP3 H2 5930 5.498 6.947 13.504 -0.1964 1.2296 0.5916 +64775TIP3 OH2 5931 0.978 1.398 12.290 -1.0648 -0.5566 -0.0781 +64775TIP3 H1 5932 0.930 1.480 12.301 -0.2290 0.1690 -1.4967 +64775TIP3 H2 5933 0.910 1.334 12.265 -1.9929 -0.7902 2.7197 +64776TIP3 OH2 5934 8.220 3.242 14.699 0.0345 -0.1492 0.3737 +64776TIP3 H1 5935 8.173 3.235 14.616 0.0022 -0.1563 0.3927 +64776TIP3 H2 5936 8.311 3.221 14.676 -0.3395 -2.4274 0.7509 +64777TIP3 OH2 5937 9.511 8.260 9.109 0.1748 0.2926 -0.3515 +64777TIP3 H1 5938 9.519 8.237 9.016 -0.3013 -0.9356 -0.1226 +64777TIP3 H2 5939 9.428 8.220 9.135 1.8565 -2.4185 1.4030 +64778TIP3 OH2 5940 7.124 8.190 9.966 0.2128 0.4883 -0.1379 +64778TIP3 H1 5941 7.195 8.169 10.027 -1.3247 -0.9283 1.2712 +64778TIP3 H2 5942 7.095 8.105 9.932 -1.5847 0.8909 0.2738 +64779TIP3 OH2 5943 2.386 0.590 11.232 -0.3576 0.1705 0.0559 +64779TIP3 H1 5944 2.356 0.522 11.292 1.9931 -1.2784 -0.2748 +64779TIP3 H2 5945 2.399 0.545 11.148 -0.1388 1.3544 -0.5729 +64780TIP3 OH2 5946 1.812 3.387 10.308 0.1529 0.3389 -0.1307 +64780TIP3 H1 5947 1.819 3.388 10.213 -0.4418 -0.6113 -0.1993 +64780TIP3 H2 5948 1.766 3.468 10.330 0.3472 0.5910 -0.6447 +64781TIP3 OH2 5949 0.798 9.649 9.854 0.0076 -0.1329 -0.5712 +64781TIP3 H1 5950 0.743 9.696 9.916 0.9981 0.6944 -0.2747 +64781TIP3 H2 5951 0.753 9.657 9.770 -0.5905 0.0538 -0.2339 +64782TIP3 OH2 5952 3.649 8.668 10.617 0.1003 0.0888 0.2472 +64782TIP3 H1 5953 3.642 8.639 10.526 0.4820 -1.9628 0.8139 +64782TIP3 H2 5954 3.701 8.600 10.660 0.6147 1.4240 1.8351 +64783TIP3 OH2 5955 5.437 7.628 12.602 -0.4010 0.0197 -0.3755 +64783TIP3 H1 5956 5.356 7.641 12.652 -0.4538 0.1575 -0.4970 +64783TIP3 H2 5957 5.506 7.627 12.669 -0.3453 1.3786 -0.3884 +64784TIP3 OH2 5958 4.442 4.791 8.930 0.0989 0.3559 0.7015 +64784TIP3 H1 5959 4.522 4.763 8.886 0.2750 0.5546 0.8950 +64784TIP3 H2 5960 4.384 4.819 8.860 0.5082 1.0033 0.6157 +64785TIP3 OH2 5961 1.516 10.141 8.664 -0.5285 -0.3878 -0.0547 +64785TIP3 H1 5962 1.499 10.121 8.757 1.1079 0.3703 0.4521 +64785TIP3 H2 5963 1.592 10.200 8.666 -2.1833 1.9899 -1.7250 +64786TIP3 OH2 5964 4.426 9.130 8.748 0.5666 -0.4722 -0.2862 +64786TIP3 H1 5965 4.350 9.075 8.728 1.7861 -1.6254 -2.0427 +64786TIP3 H2 5966 4.413 9.209 8.695 0.3309 -0.4086 -0.1387 +64787TIP3 OH2 5967 4.943 8.071 14.972 0.8949 0.3721 0.3032 +64787TIP3 H1 5968 5.022 8.106 14.929 -0.0530 -1.6701 -3.5808 +64787TIP3 H2 5969 4.873 8.129 14.943 0.3629 -0.4212 -0.0026 +64788TIP3 OH2 5970 2.162 6.762 14.057 0.1070 -0.0520 0.4257 +64788TIP3 H1 5971 2.224 6.737 13.988 -1.2353 -0.1105 -0.8004 +64788TIP3 H2 5972 2.097 6.691 14.058 -0.8867 0.8454 0.4918 +64789TIP3 OH2 5973 4.445 10.989 11.586 -0.1462 -0.1751 0.1364 +64789TIP3 H1 5974 4.408 10.980 11.498 0.3161 2.1239 -0.3664 +64789TIP3 H2 5975 4.397 11.063 11.625 0.7047 -0.1710 1.2346 +64790TIP3 OH2 5976 7.214 3.176 11.803 -0.0664 0.2776 0.2773 +64790TIP3 H1 5977 7.121 3.194 11.788 -0.2886 0.0041 1.2240 +64790TIP3 H2 5978 7.256 3.261 11.797 -0.3331 0.3645 -0.4431 +64791TIP3 OH2 5979 9.041 5.864 9.871 -0.0031 0.0079 -0.2490 +64791TIP3 H1 5980 9.126 5.907 9.860 0.6346 -0.4956 2.1090 +64791TIP3 H2 5981 9.063 5.774 9.898 -1.2896 -0.3207 -0.2426 +64792TIP3 OH2 5982 3.508 11.492 10.408 0.4239 0.0642 0.0651 +64792TIP3 H1 5983 3.601 11.469 10.403 0.1010 -1.1185 -1.8028 +64792TIP3 H2 5984 3.505 11.584 10.383 1.1333 0.2919 0.7714 +64793TIP3 OH2 5985 11.380 11.479 12.026 -1.2697 0.2200 0.4869 +64793TIP3 H1 5986 11.370 11.562 12.073 -1.1035 0.9496 -0.7218 +64793TIP3 H2 5987 11.462 11.489 11.977 -0.8622 -0.9541 0.8906 +64794TIP3 OH2 5988 8.066 7.029 15.144 -0.0403 0.7011 -0.4547 +64794TIP3 H1 5989 8.041 6.967 15.212 -1.1866 0.6551 -0.9098 +64794TIP3 H2 5990 8.126 6.979 15.088 -0.5061 0.1797 -0.4980 +64795TIP3 OH2 5991 1.740 5.691 14.462 0.3284 -0.4006 0.5249 +64795TIP3 H1 5992 1.703 5.700 14.374 -0.7948 -0.4467 0.9805 +64795TIP3 H2 5993 1.773 5.778 14.484 0.2925 -0.3029 0.1913 +64796TIP3 OH2 5994 1.416 5.256 13.490 -0.3705 -0.0986 -0.3516 +64796TIP3 H1 5995 1.457 5.319 13.431 0.4329 1.9374 2.1938 +64796TIP3 H2 5996 1.325 5.285 13.498 0.3660 1.8340 2.0119 +64797TIP3 OH2 5997 9.238 2.475 14.467 -0.3958 0.3678 0.2807 +64797TIP3 H1 5998 9.153 2.463 14.509 0.2315 -1.5590 1.1008 +64797TIP3 H2 5999 9.240 2.410 14.397 0.6544 -0.0693 0.6961 +64798TIP3 OH2 6000 7.924 1.719 11.407 -0.4512 0.4352 0.0476 +64798TIP3 H1 6001 8.019 1.714 11.408 -0.2910 2.4992 -0.4239 +64798TIP3 H2 6002 7.898 1.660 11.336 0.4278 -0.4256 0.4181 +64799TIP3 OH2 6003 2.952 2.468 9.435 0.4858 0.2628 0.3701 +64799TIP3 H1 6004 2.906 2.492 9.516 -0.4117 0.5030 -0.1968 +64799TIP3 H2 6005 2.902 2.394 9.400 0.0330 1.0255 -0.6613 +64800TIP3 OH2 6006 9.545 4.745 15.653 0.1127 -0.7303 0.0100 +64800TIP3 H1 6007 9.477 4.807 15.629 0.8776 -0.0119 -0.3767 +64800TIP3 H2 6008 9.511 4.660 15.626 -1.2641 -0.5982 1.2414 +64801TIP3 OH2 6009 2.141 10.369 12.073 -0.1303 -0.4988 -0.5876 +64801TIP3 H1 6010 2.118 10.331 11.988 -2.7141 2.0681 -1.2191 +64801TIP3 H2 6011 2.096 10.454 12.073 0.5625 0.0013 2.9810 +64802TIP3 OH2 6012 10.576 1.474 11.173 0.0108 0.2790 -0.0145 +64802TIP3 H1 6013 10.542 1.559 11.198 -3.7639 -0.1868 -2.7162 +64802TIP3 H2 6014 10.531 1.412 11.231 0.5443 -0.0485 0.0584 +64803TIP3 OH2 6015 10.878 6.315 13.920 0.2747 0.5214 -0.0197 +64803TIP3 H1 6016 10.838 6.383 13.865 0.7232 0.3420 -0.5721 +64803TIP3 H2 6017 10.866 6.234 13.871 0.7627 0.3740 0.0971 +64804TIP3 OH2 6018 2.210 3.135 8.708 -0.0645 -0.5332 0.2390 +64804TIP3 H1 6019 2.282 3.097 8.659 -2.2914 0.4355 -4.3832 +64804TIP3 H2 6020 2.141 3.069 8.705 -0.9038 0.2997 0.3383 +64805TIP3 OH2 6021 10.210 5.830 10.803 0.1262 -0.0013 -0.7548 +64805TIP3 H1 6022 10.235 5.813 10.894 1.0144 -0.8828 -1.1461 +64805TIP3 H2 6023 10.120 5.799 10.797 0.1654 -0.2174 -0.2459 +64806TIP3 OH2 6024 8.181 11.207 9.470 -0.0493 0.3031 -0.3562 +64806TIP3 H1 6025 8.231 11.125 9.463 0.9310 0.9368 -0.9510 +64806TIP3 H2 6026 8.190 11.248 9.384 0.1860 1.4404 0.1870 +64807TIP3 OH2 6027 9.896 3.602 13.498 0.0904 0.2296 0.3016 +64807TIP3 H1 6028 9.916 3.667 13.430 1.2418 -1.2251 -0.8121 +64807TIP3 H2 6029 9.959 3.621 13.568 -0.3563 1.0323 0.5000 +64808TIP3 OH2 6030 8.796 1.855 14.843 -0.3183 -0.0353 -0.1652 +64808TIP3 H1 6031 8.702 1.853 14.863 -0.6863 -1.2004 -1.7707 +64808TIP3 H2 6032 8.826 1.765 14.859 0.2533 0.0355 -0.7829 +64809TIP3 OH2 6033 10.615 5.894 11.185 0.0516 -0.4318 -0.0851 +64809TIP3 H1 6034 10.681 5.926 11.247 -1.5230 0.6492 1.0939 +64809TIP3 H2 6035 10.533 5.933 11.214 -1.0870 -1.4843 -1.7050 +64810TIP3 OH2 6036 4.451 4.459 8.567 -0.2974 -1.3157 0.0513 +64810TIP3 H1 6037 4.366 4.502 8.556 0.7135 0.8321 0.1927 +64810TIP3 H2 6038 4.452 4.391 8.499 -1.0898 0.3648 -1.7490 +64811TIP3 OH2 6039 11.447 2.165 11.630 0.0167 -0.2333 -0.1230 +64811TIP3 H1 6040 11.352 2.159 11.623 0.0812 0.1024 -1.4624 +64811TIP3 H2 6041 11.479 2.086 11.587 0.3548 -0.6623 0.8713 +64812TIP3 OH2 6042 4.796 6.767 14.541 -0.1250 0.2485 0.2235 +64812TIP3 H1 6043 4.738 6.826 14.493 -0.3803 -0.0023 0.2207 +64812TIP3 H2 6044 4.741 6.732 14.611 -0.3234 -0.8768 -0.4672 +64813TIP3 OH2 6045 9.216 1.648 10.430 0.3351 -0.4537 0.2400 +64813TIP3 H1 6046 9.246 1.686 10.347 -2.2550 -2.1774 -1.6459 +64813TIP3 H2 6047 9.272 1.572 10.444 0.5924 -0.3348 -0.1250 +64814TIP3 OH2 6048 8.540 10.202 13.324 0.2361 -0.7989 -0.2994 +64814TIP3 H1 6049 8.462 10.147 13.316 0.0493 -0.7728 1.1658 +64814TIP3 H2 6050 8.507 10.291 13.335 0.4609 -0.7758 0.2245 +64815TIP3 OH2 6051 11.460 3.529 8.008 -0.2397 -0.4731 -0.0422 +64815TIP3 H1 6052 11.497 3.519 8.096 1.6474 1.5253 -0.5231 +64815TIP3 H2 6053 11.397 3.601 8.017 1.4524 1.1819 -0.6315 +64816TIP3 OH2 6054 2.939 6.363 8.355 0.4093 -0.3639 0.3639 +64816TIP3 H1 6055 2.919 6.297 8.422 -1.7282 -0.2433 -0.0912 +64816TIP3 H2 6056 2.944 6.314 8.273 -3.0551 0.1126 -0.2897 +64817TIP3 OH2 6057 4.899 6.278 15.457 -0.2577 0.1648 -0.1027 +64817TIP3 H1 6058 4.938 6.268 15.544 -0.1644 0.9173 -0.0501 +64817TIP3 H2 6059 4.873 6.190 15.432 0.5218 -0.1933 0.3125 +64818TIP3 OH2 6060 6.501 5.692 11.031 0.4186 0.2619 0.5423 +64818TIP3 H1 6061 6.493 5.605 10.992 1.0563 -0.3437 1.6960 +64818TIP3 H2 6062 6.518 5.750 10.957 -1.3089 -0.3595 -0.4124 +64819TIP3 OH2 6063 0.055 4.065 10.067 -0.3258 0.0860 0.0868 +64819TIP3 H1 6064 0.085 4.156 10.076 0.0401 0.2277 -2.1160 +64819TIP3 H2 6065 0.007 4.064 9.984 1.4386 -2.1616 -0.9970 +64820TIP3 OH2 6066 1.083 2.706 15.006 -0.0839 0.1315 -0.5110 +64820TIP3 H1 6067 1.059 2.797 14.991 0.1615 0.1668 -0.7017 +64820TIP3 H2 6068 1.002 2.657 14.992 -0.0469 0.2479 -1.1568 +64821TIP3 OH2 6069 4.646 2.781 9.552 0.0984 0.6535 -0.8046 +64821TIP3 H1 6070 4.602 2.756 9.470 -0.5171 -1.2074 0.0490 +64821TIP3 H2 6071 4.705 2.852 9.526 -0.2807 0.3055 -2.8154 +64822TIP3 OH2 6072 3.432 0.602 12.995 -0.2051 0.5102 0.0501 +64822TIP3 H1 6073 3.452 0.515 12.961 0.8236 0.8377 -0.1999 +64822TIP3 H2 6074 3.399 0.586 13.083 -1.1638 -0.2076 -0.4114 +64823TIP3 OH2 6075 4.542 6.839 13.685 -0.1053 0.2667 -0.0183 +64823TIP3 H1 6076 4.488 6.772 13.643 0.1960 0.8106 -1.3148 +64823TIP3 H2 6077 4.620 6.846 13.630 -0.1243 1.6806 0.0896 +64824TIP3 OH2 6078 9.074 5.077 11.695 -0.5214 0.0271 -0.0185 +64824TIP3 H1 6079 9.083 4.991 11.737 -0.7379 0.3078 0.6131 +64824TIP3 H2 6080 9.087 5.059 11.602 -1.4259 -0.8348 -0.0029 +64825TIP3 OH2 6081 8.957 3.766 12.963 0.1889 -0.4233 0.3348 +64825TIP3 H1 6082 9.005 3.684 12.973 0.5739 -0.2189 0.2071 +64825TIP3 H2 6083 9.018 3.832 12.997 -0.4319 -0.2835 1.1946 +64826TIP3 OH2 6084 7.214 4.836 8.610 0.6231 0.1172 0.0073 +64826TIP3 H1 6085 7.173 4.855 8.694 0.4148 0.7155 -0.2234 +64826TIP3 H2 6086 7.143 4.844 8.546 1.1869 1.6894 -0.4588 +64827TIP3 OH2 6087 8.903 2.056 12.292 -0.2527 0.0896 -0.4590 +64827TIP3 H1 6088 8.822 2.008 12.307 0.4325 -1.1854 -0.6332 +64827TIP3 H2 6089 8.882 2.147 12.311 -1.7571 -0.1994 -0.6759 +64828TIP3 OH2 6090 5.062 10.420 13.620 -0.1341 -0.5174 -0.0295 +64828TIP3 H1 6091 4.977 10.433 13.661 -0.4311 -0.8681 -0.5324 +64828TIP3 H2 6092 5.124 10.425 13.693 -0.7702 -2.5740 0.7334 +64829TIP3 OH2 6093 1.484 9.950 7.571 0.3029 0.2740 -0.1234 +64829TIP3 H1 6094 1.419 10.005 7.526 -0.7639 -1.0703 -0.2930 +64829TIP3 H2 6095 1.479 9.866 7.525 -1.0412 -1.2711 2.6337 +64830TIP3 OH2 6096 10.837 9.319 11.766 -0.0113 0.4751 -0.2909 +64830TIP3 H1 6097 10.744 9.302 11.751 -0.3850 -0.0947 2.2430 +64830TIP3 H2 6098 10.848 9.412 11.747 -0.5392 0.1188 -2.7980 +64831TIP3 OH2 6099 10.173 8.646 14.428 0.8677 0.4981 0.1003 +64831TIP3 H1 6100 10.152 8.707 14.357 1.3927 -0.4041 -0.8573 +64831TIP3 H2 6101 10.206 8.702 14.499 0.9089 1.3623 -0.5847 +64832TIP3 OH2 6102 3.046 1.497 15.035 0.4117 0.3436 -0.5826 +64832TIP3 H1 6103 3.066 1.406 15.053 -1.4182 -0.4667 -2.3044 +64832TIP3 H2 6104 3.088 1.515 14.950 1.3594 1.3642 0.0637 +64833TIP3 OH2 6105 5.253 6.075 8.784 -0.0412 -0.2660 -0.5631 +64833TIP3 H1 6106 5.346 6.054 8.777 0.4325 1.1870 0.7797 +64833TIP3 H2 6107 5.223 6.029 8.863 0.1330 1.0830 0.3222 +64834TIP3 OH2 6108 1.381 0.632 15.041 -0.6945 0.0448 0.1754 +64834TIP3 H1 6109 1.389 0.708 15.099 -1.3299 -0.5775 1.0956 +64834TIP3 H2 6110 1.337 0.566 15.093 -0.2401 -0.9389 -0.6533 +64835TIP3 OH2 6111 6.227 0.497 15.524 0.0112 -0.2535 0.2683 +64835TIP3 H1 6112 6.306 0.479 15.576 -0.4584 2.8291 2.3418 +64835TIP3 H2 6113 6.259 0.548 15.450 0.0160 1.6561 1.5028 +64836TIP3 OH2 6114 10.055 1.573 12.820 -0.2303 0.0251 -0.2762 +64836TIP3 H1 6115 9.965 1.604 12.816 0.0949 0.9685 -0.5298 +64836TIP3 H2 6116 10.105 1.638 12.770 0.9587 0.8596 1.8671 +64837TIP3 OH2 6117 1.639 1.788 11.914 -0.3016 0.5528 0.4461 +64837TIP3 H1 6118 1.556 1.755 11.881 0.4355 -0.5241 -0.3829 +64837TIP3 H2 6119 1.626 1.796 12.009 0.3606 -5.3405 1.4048 +64838TIP3 OH2 6120 0.560 7.850 12.415 0.6050 -0.2459 0.3723 +64838TIP3 H1 6121 0.582 7.789 12.485 0.4819 0.6739 1.2321 +64838TIP3 H2 6122 0.470 7.827 12.391 0.7623 -0.7777 0.2752 +64839TIP3 OH2 6123 5.024 9.699 8.570 0.5427 0.3075 0.0945 +64839TIP3 H1 6124 5.018 9.683 8.476 1.5305 0.0914 0.0537 +64839TIP3 H2 6125 4.997 9.790 8.581 2.0491 0.8859 -0.6323 +64840TIP3 OH2 6126 2.466 11.662 8.748 0.5360 -0.0894 -0.1870 +64840TIP3 H1 6127 2.416 11.580 8.742 0.1930 0.1836 -1.2476 +64840TIP3 H2 6128 2.471 11.694 8.658 0.5400 1.1394 0.2338 +64841TIP3 OH2 6129 5.081 2.750 13.465 0.1249 0.2716 0.2062 +64841TIP3 H1 6130 5.108 2.660 13.447 -0.3366 0.1781 -0.0240 +64841TIP3 H2 6131 5.151 2.785 13.520 -1.0906 -1.1507 2.8215 +64842TIP3 OH2 6132 7.275 8.071 11.194 0.7468 -0.3688 0.2706 +64842TIP3 H1 6133 7.320 8.143 11.149 1.6220 -1.7416 -1.1567 +64842TIP3 H2 6134 7.183 8.097 11.193 0.8718 0.1706 -1.3931 +64843TIP3 OH2 6135 5.532 0.370 8.317 -0.3249 0.5089 0.3808 +64843TIP3 H1 6136 5.575 0.432 8.377 -0.8208 -0.2446 1.5653 +64843TIP3 H2 6137 5.470 0.322 8.373 -0.2475 -0.7716 -0.5820 +64844TIP3 OH2 6138 4.033 2.529 12.699 -0.2845 1.1239 0.0803 +64844TIP3 H1 6139 4.035 2.472 12.622 -1.6694 0.5254 0.4538 +64844TIP3 H2 6140 4.125 2.546 12.719 0.1714 -0.8057 -0.1924 +64845TIP3 OH2 6141 11.046 5.186 3.568 -0.1530 -0.6032 0.2317 +64845TIP3 H1 6142 11.134 5.152 3.554 0.5015 -1.2724 4.5406 +64845TIP3 H2 6143 11.057 5.281 3.570 0.2373 -0.6321 -0.5137 +64846TIP3 OH2 6144 2.668 11.421 11.864 0.6125 -0.2507 0.1513 +64846TIP3 H1 6145 2.624 11.500 11.895 -0.8444 -1.1601 0.5078 +64846TIP3 H2 6146 2.759 11.448 11.850 -0.0679 1.7268 -0.7415 +64847TIP3 OH2 6147 2.804 -0.024 13.079 0.2472 0.2212 -0.0023 +64847TIP3 H1 6148 2.710 -0.020 13.060 0.3428 0.3658 -0.4510 +64847TIP3 H2 6149 2.835 0.065 13.064 0.1449 0.6231 1.8795 +64848TIP3 OH2 6150 4.495 0.271 8.857 -0.1247 0.2008 0.2420 +64848TIP3 H1 6151 4.507 0.183 8.893 -0.0757 0.7104 1.5253 +64848TIP3 H2 6152 4.575 0.318 8.882 0.4342 0.2545 -1.5607 +64849TIP3 OH2 6153 10.164 6.239 14.149 0.2908 -0.5498 0.4439 +64849TIP3 H1 6154 10.217 6.279 14.218 1.9086 1.0910 -1.6253 +64849TIP3 H2 6155 10.223 6.176 14.108 -0.0707 -0.2718 -0.5166 +64850TIP3 OH2 6156 9.414 0.580 9.478 0.2985 0.5557 -0.8228 +64850TIP3 H1 6157 9.451 0.664 9.505 -1.0594 0.7492 0.5482 +64850TIP3 H2 6158 9.320 0.594 9.476 0.0234 -0.9803 -0.3770 +64851TIP3 OH2 6159 8.721 4.163 14.332 0.0292 -0.2200 0.3179 +64851TIP3 H1 6160 8.789 4.172 14.265 -0.3776 -0.3694 -0.1198 +64851TIP3 H2 6161 8.768 4.175 14.415 0.4438 0.5146 -0.0096 +64852TIP3 OH2 6162 6.947 7.246 15.295 -0.3211 0.3597 0.4805 +64852TIP3 H1 6163 6.971 7.266 15.204 0.8275 0.1738 0.7179 +64852TIP3 H2 6164 6.862 7.204 15.289 -0.6299 1.0785 -0.4403 +64853TIP3 OH2 6165 4.078 0.390 12.372 0.1148 -0.4161 -0.1825 +64853TIP3 H1 6166 4.042 0.475 12.398 -2.0581 -0.7811 -1.6816 +64853TIP3 H2 6167 4.165 0.410 12.338 -0.1030 1.1101 0.0939 +64854TIP3 OH2 6168 8.044 1.384 9.314 -0.0717 0.0237 0.0893 +64854TIP3 H1 6169 8.085 1.319 9.257 -0.3090 -0.1609 0.1263 +64854TIP3 H2 6170 8.071 1.358 9.402 -1.3222 -0.8828 0.2328 +64855TIP3 OH2 6171 4.493 9.817 12.374 0.2710 -0.4216 -0.1487 +64855TIP3 H1 6172 4.537 9.867 12.443 -0.7421 -0.6406 0.6875 +64855TIP3 H2 6173 4.500 9.726 12.403 0.8943 -0.6358 -0.9580 +64856TIP3 OH2 6174 11.301 9.236 11.608 0.4047 0.1820 0.2380 +64856TIP3 H1 6175 11.371 9.209 11.549 -1.1843 -0.1767 -1.5802 +64856TIP3 H2 6176 11.221 9.213 11.562 -0.9490 1.7108 1.6903 +64857TIP3 OH2 6177 10.037 11.136 15.013 -0.8298 0.0960 -0.0910 +64857TIP3 H1 6178 9.946 11.164 15.006 -0.5147 2.0752 2.3283 +64857TIP3 H2 6179 10.050 11.121 15.107 1.5272 0.5324 -0.2815 +64858TIP3 OH2 6180 7.605 1.367 10.667 -0.2100 -0.0239 0.0864 +64858TIP3 H1 6181 7.548 1.444 10.660 -0.7159 -0.5070 -1.4629 +64858TIP3 H2 6182 7.692 1.400 10.643 -0.0173 0.4668 1.3611 +64859TIP3 OH2 6183 8.318 3.395 12.144 0.4369 0.2292 0.4302 +64859TIP3 H1 6184 8.261 3.460 12.102 -0.5134 -0.9924 -0.2270 +64859TIP3 H2 6185 8.305 3.410 12.238 -1.5580 -0.4563 0.3173 +64860TIP3 OH2 6186 8.763 4.416 14.045 0.2692 -0.1329 -0.2145 +64860TIP3 H1 6187 8.744 4.389 14.135 0.9822 -0.2876 -0.1030 +64860TIP3 H2 6188 8.766 4.333 13.996 2.7046 -0.3422 0.1714 +64861TIP3 OH2 6189 5.398 10.793 10.722 -0.1944 0.0538 -0.1001 +64861TIP3 H1 6190 5.353 10.823 10.642 -0.3115 -0.6834 -0.3205 +64861TIP3 H2 6191 5.365 10.851 10.790 -0.7765 0.1310 -0.4316 +64862TIP3 OH2 6192 7.709 5.970 14.962 -0.1109 0.1256 0.0498 +64862TIP3 H1 6193 7.622 6.000 14.990 -0.3166 -1.6221 1.4551 +64862TIP3 H2 6194 7.693 5.926 14.879 -0.2729 1.2973 -0.5542 +64863TIP3 OH2 6195 11.525 6.536 8.466 -0.0984 1.0218 -0.2743 +64863TIP3 H1 6196 11.444 6.487 8.477 0.1563 1.0160 2.1557 +64863TIP3 H2 6197 11.503 6.625 8.494 0.3881 1.3593 -0.9495 +64864TIP3 OH2 6198 3.550 8.571 11.087 -0.0757 0.5477 0.4333 +64864TIP3 H1 6199 3.514 8.497 11.038 1.5359 -0.7090 1.0178 +64864TIP3 H2 6200 3.564 8.639 11.022 -0.4463 -0.1209 -0.3611 +64865TIP3 OH2 6201 10.342 5.378 8.059 -0.5571 0.0274 0.0768 +64865TIP3 H1 6202 10.371 5.404 7.972 -1.2065 1.6071 0.2930 +64865TIP3 H2 6203 10.302 5.292 8.047 0.5691 -0.3767 -0.9232 +64866TIP3 OH2 6204 1.975 6.088 15.848 0.0525 0.8153 -0.0613 +64866TIP3 H1 6205 2.029 6.165 15.867 0.6831 0.7704 -1.5674 +64866TIP3 H2 6206 2.011 6.052 15.767 -0.5118 -0.8216 0.3689 +64867TIP3 OH2 6207 5.707 7.203 15.555 -0.3861 0.5073 -0.2596 +64867TIP3 H1 6208 5.649 7.255 15.499 -1.3884 -0.0204 0.2569 +64867TIP3 H2 6209 5.738 7.265 15.621 0.0075 0.8964 -0.7932 +64868TIP3 OH2 6210 10.724 5.307 9.106 -0.3183 0.4444 -0.5271 +64868TIP3 H1 6211 10.647 5.363 9.097 0.5278 1.8200 0.3486 +64868TIP3 H2 6212 10.796 5.368 9.125 0.7535 -0.8998 -0.0646 +64869TIP3 OH2 6213 3.369 7.245 8.901 0.3677 0.2226 0.0350 +64869TIP3 H1 6214 3.356 7.180 8.832 -0.2251 0.9597 -0.5570 +64869TIP3 H2 6215 3.352 7.197 8.982 0.8069 -0.5813 -0.3399 +64870TIP3 OH2 6216 6.660 1.459 9.572 0.2989 0.1705 -0.0125 +64870TIP3 H1 6217 6.576 1.414 9.572 0.5720 -0.3761 -1.1267 +64870TIP3 H2 6218 6.725 1.388 9.572 0.7665 0.5808 0.6722 +64871TIP3 OH2 6219 6.880 5.440 8.861 0.2758 0.1012 -0.1984 +64871TIP3 H1 6220 6.888 5.468 8.952 -0.6015 -1.1011 0.2747 +64871TIP3 H2 6221 6.936 5.501 8.812 -0.9714 2.2191 0.8259 +64872TIP3 OH2 6222 1.688 3.261 10.911 -0.2455 0.4854 0.5039 +64872TIP3 H1 6223 1.609 3.224 10.951 0.3081 -0.3122 0.8745 +64872TIP3 H2 6224 1.671 3.255 10.817 -0.8122 0.7470 0.5825 +64873TIP3 OH2 6225 8.242 9.875 16.093 0.3860 -0.3593 -0.1975 +64873TIP3 H1 6226 8.256 9.790 16.051 0.3607 -0.9266 0.8881 +64873TIP3 H2 6227 8.164 9.862 16.147 0.6018 0.2463 0.2697 +64874TIP3 OH2 6228 7.604 6.457 11.234 -0.2939 0.8444 -0.1483 +64874TIP3 H1 6229 7.564 6.383 11.279 -0.3295 0.4752 -0.7730 +64874TIP3 H2 6230 7.647 6.419 11.158 0.5493 1.3429 0.0658 +64875TIP3 OH2 6231 9.005 7.204 12.159 -0.0030 -0.1667 0.0750 +64875TIP3 H1 6232 9.069 7.253 12.211 0.7607 0.3677 -1.3083 +64875TIP3 H2 6233 9.009 7.244 12.072 -1.8858 -0.4549 -0.1885 +64876TIP3 OH2 6234 10.963 6.125 10.167 0.3308 -0.7481 -0.2135 +64876TIP3 H1 6235 11.054 6.108 10.140 0.0599 -0.1095 -1.5790 +64876TIP3 H2 6236 10.945 6.213 10.136 0.0947 0.2296 2.4527 +64877TIP3 OH2 6237 7.198 6.126 9.494 -0.4893 0.1469 -0.1336 +64877TIP3 H1 6238 7.201 6.210 9.541 0.0891 -0.3894 0.8269 +64877TIP3 H2 6239 7.278 6.126 9.442 -0.6868 0.3568 -0.4410 +64878TIP3 OH2 6240 7.248 7.557 13.730 0.0257 0.4121 0.1879 +64878TIP3 H1 6241 7.296 7.536 13.811 0.0245 0.0587 0.0990 +64878TIP3 H2 6242 7.162 7.585 13.760 0.6879 2.3555 0.4370 +64879TIP3 OH2 6243 3.570 4.955 15.308 0.1670 -0.3809 0.1026 +64879TIP3 H1 6244 3.521 4.915 15.379 1.0869 -0.7833 0.5337 +64879TIP3 H2 6245 3.646 4.898 15.296 0.7478 0.4413 -0.2568 +64880TIP3 OH2 6246 5.153 11.594 12.110 -0.9504 0.2842 -0.2327 +64880TIP3 H1 6247 5.106 11.656 12.165 0.0046 1.1749 -0.3998 +64880TIP3 H2 6248 5.181 11.525 12.170 0.1084 1.2600 0.4389 +64881TIP3 OH2 6249 0.961 0.413 12.241 -0.7160 0.1038 0.1834 +64881TIP3 H1 6250 0.896 0.417 12.171 -1.0368 0.2755 0.4931 +64881TIP3 H2 6251 0.926 0.468 12.311 -0.8202 -0.7647 0.8380 +64882TIP3 OH2 6252 1.502 6.276 15.726 0.0293 -0.0476 0.3667 +64882TIP3 H1 6253 1.574 6.216 15.746 -0.8918 -1.1795 0.3907 +64882TIP3 H2 6254 1.456 6.234 15.654 1.0035 2.0460 -1.5971 +64883TIP3 OH2 6255 10.175 5.807 10.512 0.2073 0.2233 -0.6304 +64883TIP3 H1 6256 10.176 5.826 10.606 -1.0049 -0.6185 -0.4325 +64883TIP3 H2 6257 10.103 5.861 10.478 0.5032 0.3601 -1.0431 +64884TIP3 OH2 6258 0.215 9.687 12.230 0.2765 0.0229 -0.4097 +64884TIP3 H1 6259 0.261 9.730 12.302 0.8608 1.2059 -1.4522 +64884TIP3 H2 6260 0.283 9.639 12.182 0.0793 0.1164 -0.7895 +64885TIP3 OH2 6261 4.332 7.684 9.998 0.0444 -0.2609 0.2513 +64885TIP3 H1 6262 4.242 7.716 9.993 0.5878 1.6491 1.7567 +64885TIP3 H2 6263 4.330 7.600 9.952 -2.0585 0.6522 -1.4619 +64886TIP3 OH2 6264 6.181 3.055 13.305 0.2563 0.2310 0.1430 +64886TIP3 H1 6265 6.168 3.123 13.239 -0.2536 1.3870 1.4028 +64886TIP3 H2 6266 6.260 3.080 13.351 1.4571 -1.3668 -0.9178 +64887TIP3 OH2 6267 2.996 7.181 14.491 0.1879 -0.5011 0.8457 +64887TIP3 H1 6268 3.069 7.210 14.546 -1.4727 2.0321 1.8661 +64887TIP3 H2 6269 3.023 7.203 14.402 0.8539 -0.0020 1.1653 +64888TIP3 OH2 6270 6.996 0.899 14.258 -0.0634 -0.0006 -0.0089 +64888TIP3 H1 6271 6.961 0.872 14.173 1.0823 -1.7416 0.0148 +64888TIP3 H2 6272 7.091 0.898 14.245 0.0931 0.9169 0.9659 +64889TIP3 OH2 6273 10.933 6.664 14.665 0.4620 -0.4438 0.0388 +64889TIP3 H1 6274 10.990 6.643 14.591 0.6007 -0.4788 0.1582 +64889TIP3 H2 6275 10.963 6.750 14.696 0.0758 -0.1868 -0.2692 +64890TIP3 OH2 6276 5.650 2.757 11.535 -0.2300 0.1741 0.1019 +64890TIP3 H1 6277 5.593 2.823 11.575 -1.5131 -0.7415 -0.1305 +64890TIP3 H2 6278 5.725 2.806 11.502 -1.5526 1.6524 -0.8332 +64891TIP3 OH2 6279 6.132 11.638 8.651 -0.3928 -0.4965 -0.4040 +64891TIP3 H1 6280 6.204 11.599 8.701 -1.5376 -0.8354 1.0439 +64891TIP3 H2 6281 6.176 11.685 8.579 1.2933 -0.3042 0.6890 +64892TIP3 OH2 6282 6.355 11.572 17.863 0.0274 -0.4850 0.6831 +64892TIP3 H1 6283 6.437 11.617 17.843 -0.8652 0.7420 -0.3712 +64892TIP3 H2 6284 6.345 11.580 17.958 1.5015 -1.3544 0.9378 +64893TIP3 OH2 6285 6.791 3.952 12.540 -0.3271 -0.3563 -0.2142 +64893TIP3 H1 6286 6.867 3.948 12.482 -0.4150 0.5726 -0.4032 +64893TIP3 H2 6287 6.720 3.985 12.485 -0.4809 0.2680 0.3484 +64894TIP3 OH2 6288 4.480 1.119 11.381 -0.1587 0.4562 -0.3323 +64894TIP3 H1 6289 4.484 1.141 11.288 1.0375 -1.3032 -0.7410 +64894TIP3 H2 6290 4.570 1.128 11.412 -0.1973 -0.7584 0.1912 +64895TIP3 OH2 6291 3.879 11.312 10.240 -0.1147 -1.1790 0.5211 +64895TIP3 H1 6292 3.896 11.401 10.270 0.4325 -0.8237 -0.7950 +64895TIP3 H2 6293 3.849 11.266 10.318 1.9401 -0.4898 1.7929 +64896TIP3 OH2 6294 7.496 3.332 10.213 0.1697 0.1752 0.0522 +64896TIP3 H1 6295 7.480 3.418 10.252 0.5216 0.7459 -1.0158 +64896TIP3 H2 6296 7.466 3.270 10.280 -2.2555 1.1187 -0.0353 +64897TIP3 OH2 6297 7.605 3.751 15.148 0.2496 0.0546 0.0317 +64897TIP3 H1 6298 7.647 3.753 15.234 -0.1111 2.6799 0.2419 +64897TIP3 H2 6299 7.673 3.782 15.088 0.7473 -2.5131 -0.8233 +64898TIP3 OH2 6300 6.691 4.541 8.948 0.0385 -0.3507 -0.3502 +64898TIP3 H1 6301 6.703 4.502 8.861 -0.2581 0.6867 -0.8679 +64898TIP3 H2 6302 6.779 4.571 8.972 -0.0423 0.1985 -0.7123 +64899TIP3 OH2 6303 7.762 4.107 10.698 0.0776 -0.2989 -0.3774 +64899TIP3 H1 6304 7.697 4.044 10.730 1.4172 -2.0315 -0.8970 +64899TIP3 H2 6305 7.830 4.108 10.766 1.3525 -1.5177 -1.5627 +64900TIP3 OH2 6306 2.373 10.515 11.993 0.6451 0.3383 -0.0537 +64900TIP3 H1 6307 2.304 10.452 12.010 0.4736 0.4341 -0.3832 +64900TIP3 H2 6308 2.395 10.504 11.900 1.4097 -0.0257 0.1582 +64901TIP3 OH2 6309 2.983 11.713 14.117 0.4873 -0.2803 0.7750 +64901TIP3 H1 6310 3.009 11.624 14.095 2.1178 0.4616 -0.5053 +64901TIP3 H2 6311 3.049 11.742 14.180 0.4381 0.2890 0.5681 +64902TIP3 OH2 6312 11.586 10.384 14.380 -0.7313 0.1424 -0.3262 +64902TIP3 H1 6313 11.623 10.473 14.378 -1.7485 0.6005 0.4179 +64902TIP3 H2 6314 11.604 10.353 14.468 0.0340 -0.5945 -0.7280 +64903TIP3 OH2 6315 1.868 7.748 8.301 -0.5093 -0.3477 -0.4598 +64903TIP3 H1 6316 1.961 7.726 8.307 -0.5717 -0.9167 -1.2762 +64903TIP3 H2 6317 1.829 7.673 8.256 -1.0410 0.6928 -1.8050 +64904TIP3 OH2 6318 2.181 10.882 13.390 -0.0264 1.0651 -0.5479 +64904TIP3 H1 6319 2.220 10.821 13.328 -0.7945 1.0499 -1.0257 +64904TIP3 H2 6320 2.112 10.927 13.341 -2.9266 -1.2217 1.0651 +64905TIP3 OH2 6321 3.906 0.585 16.584 0.0782 0.8425 0.5071 +64905TIP3 H1 6322 3.822 0.538 16.589 0.8138 -0.5802 -0.0990 +64905TIP3 H2 6323 3.967 0.521 16.548 1.1157 2.3136 -0.4325 +64906TIP3 OH2 6324 1.788 11.068 14.205 -0.0015 0.3746 0.1844 +64906TIP3 H1 6325 1.737 11.101 14.132 -1.5897 -0.1886 0.9875 +64906TIP3 H2 6326 1.790 10.973 14.192 -1.3562 0.1293 1.4681 +64907TIP3 OH2 6327 4.439 8.086 15.464 -0.4133 -0.0702 0.0237 +64907TIP3 H1 6328 4.467 7.994 15.471 -0.7351 -0.2294 -0.7208 +64907TIP3 H2 6329 4.347 8.081 15.438 -0.1303 0.4599 -1.1567 +64908TIP3 OH2 6330 6.131 7.782 10.534 0.2515 0.1520 0.0497 +64908TIP3 H1 6331 6.036 7.784 10.527 0.3136 -0.9044 -1.5825 +64908TIP3 H2 6332 6.150 7.704 10.586 0.1952 1.3772 1.9746 +64909TIP3 OH2 6333 0.044 3.885 8.243 0.1110 -0.3214 -0.5002 +64909TIP3 H1 6334 0.109 3.816 8.229 1.0068 0.5105 -0.5291 +64909TIP3 H2 6335 0.027 3.884 8.337 0.5186 -0.2348 -0.4234 +64910TIP3 OH2 6336 6.455 2.506 13.410 -0.0268 0.4428 0.1685 +64910TIP3 H1 6337 6.528 2.474 13.463 0.4664 -0.4122 -0.9797 +64910TIP3 H2 6338 6.440 2.436 13.346 -0.4259 1.5659 -0.9943 +64911TIP3 OH2 6339 6.800 8.335 11.673 0.0873 -0.3553 0.3252 +64911TIP3 H1 6340 6.889 8.364 11.690 0.5641 -0.8961 -1.1230 +64911TIP3 H2 6341 6.772 8.385 11.596 -0.7485 -0.4174 0.5774 +64912TIP3 OH2 6342 10.769 5.241 11.630 0.0072 0.4662 0.5208 +64912TIP3 H1 6343 10.796 5.325 11.667 2.6470 -0.1040 0.0879 +64912TIP3 H2 6344 10.830 5.227 11.558 -1.5664 -0.9949 -0.5973 +64913TIP3 OH2 6345 3.297 3.965 10.607 -0.5381 0.4770 0.1869 +64913TIP3 H1 6346 3.232 3.903 10.573 -0.4811 0.6471 -0.2346 +64913TIP3 H2 6347 3.328 4.012 10.530 -0.2085 0.6789 0.4412 +64914TIP3 OH2 6348 2.306 9.564 13.500 -0.2985 0.3175 -0.0675 +64914TIP3 H1 6349 2.378 9.586 13.441 -1.2636 1.4048 -0.9048 +64914TIP3 H2 6350 2.271 9.648 13.528 -0.1604 -0.1837 1.7244 +64915TIP3 OH2 6351 2.550 9.847 9.054 -0.1863 -0.1571 0.4882 +64915TIP3 H1 6352 2.598 9.770 9.085 -0.7483 -1.0125 -0.6803 +64915TIP3 H2 6353 2.615 9.897 9.004 -0.1587 -0.5813 0.0985 +64916TIP3 OH2 6354 5.991 6.619 14.132 -0.4140 0.0427 0.0497 +64916TIP3 H1 6355 6.065 6.647 14.078 -1.4055 0.1125 -1.3007 +64916TIP3 H2 6356 6.025 6.625 14.222 0.8580 1.1862 -0.4556 +64917TIP3 OH2 6357 6.059 11.333 15.214 -0.0159 0.0517 0.1683 +64917TIP3 H1 6358 6.000 11.302 15.283 -0.3842 -0.7241 -0.4680 +64917TIP3 H2 6359 6.021 11.415 15.184 0.9535 1.1808 1.8685 +64918TIP3 OH2 6360 3.098 11.336 14.770 -0.2887 -0.4015 -0.1020 +64918TIP3 H1 6361 3.079 11.243 14.757 0.3610 -0.8530 1.8966 +64918TIP3 H2 6362 3.018 11.372 14.808 -0.2329 -0.3409 -0.0427 +64919TIP3 OH2 6363 8.367 11.702 14.726 -0.1140 0.1253 -0.1770 +64919TIP3 H1 6364 8.278 11.681 14.752 -0.1850 0.4421 -0.1666 +64919TIP3 H2 6365 8.419 11.626 14.755 -0.6465 -0.9406 -1.8762 +64920TIP3 OH2 6366 6.587 10.912 16.362 -0.3797 0.0083 -0.1670 +64920TIP3 H1 6367 6.603 10.818 16.377 1.7825 0.3766 0.2181 +64920TIP3 H2 6368 6.499 10.927 16.397 0.1766 -1.4172 2.0908 +64921TIP3 OH2 6369 6.603 10.901 14.307 -0.4171 -0.2144 0.1644 +64921TIP3 H1 6370 6.651 10.984 14.302 -1.1925 0.2110 -0.5533 +64921TIP3 H2 6371 6.624 10.867 14.394 -3.0702 2.6757 2.2197 +64922TIP3 OH2 6372 2.152 5.200 7.782 -0.6154 0.2080 -0.1220 +64922TIP3 H1 6373 2.120 5.170 7.696 -0.5170 -0.6967 0.1411 +64922TIP3 H2 6374 2.086 5.261 7.813 -0.8225 0.2791 -0.6968 +64923TIP3 OH2 6375 2.190 7.548 14.766 -0.2055 0.0414 0.0146 +64923TIP3 H1 6376 2.150 7.599 14.837 -1.3461 -0.1236 -0.4899 +64923TIP3 H2 6377 2.208 7.463 14.805 1.9835 0.8770 0.9481 +64924TIP3 OH2 6378 9.149 5.978 9.385 -0.0778 0.1498 -0.0661 +64924TIP3 H1 6379 9.098 5.993 9.305 0.4968 0.2465 -0.4173 +64924TIP3 H2 6380 9.167 6.065 9.419 -0.5116 0.1046 0.3040 +64925TIP3 OH2 6381 4.592 3.476 12.427 0.3439 -0.3307 0.7489 +64925TIP3 H1 6382 4.655 3.479 12.499 1.2072 -1.5926 0.0872 +64925TIP3 H2 6383 4.516 3.430 12.463 0.2481 0.1930 1.2209 +64926TIP3 OH2 6384 1.392 9.782 9.068 -0.2244 0.0103 0.8062 +64926TIP3 H1 6385 1.395 9.856 9.129 1.0404 -1.0378 2.1116 +64926TIP3 H2 6386 1.484 9.769 9.043 0.0706 -2.6840 2.7026 +64927TIP3 OH2 6387 5.198 6.063 15.610 0.1083 0.1425 -0.4250 +64927TIP3 H1 6388 5.252 5.993 15.573 -0.5062 -0.0899 -0.9038 +64927TIP3 H2 6389 5.211 6.056 15.705 1.6656 0.7157 -0.5658 +64928TIP3 OH2 6390 3.818 8.124 13.529 0.1901 0.1158 -0.1063 +64928TIP3 H1 6391 3.862 8.140 13.613 -0.4625 0.6831 0.1496 +64928TIP3 H2 6392 3.851 8.040 13.500 -1.1855 -1.2088 1.8362 +64929TIP3 OH2 6393 7.925 2.456 8.606 -0.4200 0.2185 -0.0446 +64929TIP3 H1 6394 7.834 2.460 8.637 -0.0920 -1.5580 1.3346 +64929TIP3 H2 6395 7.950 2.364 8.618 0.4703 -0.1775 -3.6805 +64930TIP3 OH2 6396 4.129 9.546 13.121 0.4988 0.5267 -0.3074 +64930TIP3 H1 6397 4.044 9.564 13.079 0.6811 1.3158 -0.3612 +64930TIP3 H2 6398 4.148 9.455 13.098 0.2746 0.7289 -1.3761 +64931TIP3 OH2 6399 4.408 0.381 11.143 0.3579 0.3728 0.2200 +64931TIP3 H1 6400 4.432 0.378 11.051 -0.9150 -0.1692 -0.1173 +64931TIP3 H2 6401 4.473 0.326 11.187 1.6755 1.5820 -0.1584 +64932TIP3 OH2 6402 10.619 3.422 11.380 0.3698 -0.2732 0.1083 +64932TIP3 H1 6403 10.527 3.410 11.357 -0.2007 -0.4890 2.2784 +64932TIP3 H2 6404 10.618 3.475 11.460 2.0288 -1.4387 0.9965 +64933TIP3 OH2 6405 6.241 7.986 7.145 0.3296 -0.8543 0.2343 +64933TIP3 H1 6406 6.326 7.958 7.112 -1.2368 -3.6504 -2.0047 +64933TIP3 H2 6407 6.179 7.953 7.079 -2.5212 0.6045 2.0012 +64934TIP3 OH2 6408 3.421 7.710 9.614 -0.2960 0.0840 0.3036 +64934TIP3 H1 6409 3.348 7.765 9.586 -1.8726 -0.3834 3.0935 +64934TIP3 H2 6410 3.415 7.632 9.560 -0.2401 1.1257 -1.2504 +64935TIP3 OH2 6411 7.908 4.215 8.042 -0.1888 -0.4835 0.1992 +64935TIP3 H1 6412 7.962 4.230 8.120 0.6787 -1.7423 -0.1340 +64935TIP3 H2 6413 7.970 4.217 7.969 -0.8778 -0.1273 -0.3934 +64936TIP3 OH2 6414 2.586 8.967 12.053 0.0512 1.0465 0.4278 +64936TIP3 H1 6415 2.519 8.930 12.111 -0.2814 0.4055 -0.3465 +64936TIP3 H2 6416 2.668 8.956 12.101 -0.2557 0.7657 0.8923 +64937TIP3 OH2 6417 9.635 11.555 15.634 -0.5334 -0.0102 -0.2201 +64937TIP3 H1 6418 9.730 11.553 15.620 -0.2466 0.5950 1.3627 +64937TIP3 H2 6419 9.604 11.472 15.598 0.9213 -1.2055 1.1123 +64938TIP3 OH2 6420 3.824 6.801 12.235 -0.2329 -0.2454 -0.0668 +64938TIP3 H1 6421 3.806 6.781 12.143 2.0739 0.2253 -0.6748 +64938TIP3 H2 6422 3.802 6.893 12.244 -1.7722 -0.6211 0.2440 +64939TIP3 OH2 6423 6.247 0.084 10.662 -0.1573 0.3317 0.0710 +64939TIP3 H1 6424 6.280 0.108 10.749 -0.0030 0.0223 0.0996 +64939TIP3 H2 6425 6.156 0.061 10.676 -0.7172 2.2308 -0.1800 +64940TIP3 OH2 6426 9.907 3.107 14.596 -0.1271 0.1970 0.1381 +64940TIP3 H1 6427 9.835 3.146 14.546 -1.6165 -1.4316 0.9165 +64940TIP3 H2 6428 9.882 3.118 14.688 1.4783 1.1170 0.5065 +64941TIP3 OH2 6429 8.742 1.674 15.653 0.4050 -0.2217 0.3730 +64941TIP3 H1 6430 8.690 1.622 15.592 -2.4274 1.6286 1.0520 +64941TIP3 H2 6431 8.833 1.658 15.625 -0.5297 -2.2801 -1.9542 +64942TIP3 OH2 6432 3.612 11.504 10.795 0.5054 -0.0004 -0.0721 +64942TIP3 H1 6433 3.666 11.458 10.861 0.4709 -1.5247 -1.0472 +64942TIP3 H2 6434 3.675 11.554 10.744 0.8315 -0.6128 -0.2850 +64943TIP3 OH2 6435 3.207 1.104 8.695 0.3361 0.0601 0.4334 +64943TIP3 H1 6436 3.297 1.086 8.665 0.2204 -2.2467 1.1983 +64943TIP3 H2 6437 3.152 1.083 8.620 0.4004 0.8115 0.1754 +64944TIP3 OH2 6438 9.035 6.365 13.409 -0.4722 -0.0082 0.2216 +64944TIP3 H1 6439 9.099 6.307 13.452 0.0416 0.1784 -0.2832 +64944TIP3 H2 6440 9.067 6.453 13.426 -0.2830 0.0686 -0.5094 +64945TIP3 OH2 6441 3.292 5.188 8.791 -0.3837 -0.9294 -0.0055 +64945TIP3 H1 6442 3.257 5.199 8.702 -0.1688 -1.4539 -0.1561 +64945TIP3 H2 6443 3.340 5.106 8.788 0.4576 -0.4646 0.3311 +64946TIP3 OH2 6444 0.131 7.879 9.059 -0.5887 0.3698 -0.2107 +64946TIP3 H1 6445 0.079 7.825 9.118 -0.2608 2.2516 1.9400 +64946TIP3 H2 6446 0.209 7.827 9.040 -0.0443 0.2161 2.2028 +64947TIP3 OH2 6447 6.407 1.987 10.591 -0.0623 0.1822 -0.1708 +64947TIP3 H1 6448 6.491 1.988 10.546 0.5156 0.2772 0.8861 +64947TIP3 H2 6449 6.427 1.956 10.680 -1.4197 -1.6827 -0.4482 +64948TIP3 OH2 6450 1.061 6.276 10.599 0.2839 -0.5165 -0.2270 +64948TIP3 H1 6451 1.060 6.185 10.569 1.5043 -0.0155 -1.9706 +64948TIP3 H2 6452 1.140 6.313 10.560 -0.4366 1.4223 0.0310 +64949TIP3 OH2 6453 6.943 2.134 12.370 0.1612 -0.5205 0.3282 +64949TIP3 H1 6454 6.994 2.182 12.305 1.4638 -1.3002 0.7346 +64949TIP3 H2 6455 6.857 2.124 12.331 -0.3420 2.5415 0.4134 +64950TIP3 OH2 6456 3.188 11.255 12.893 0.1481 -0.0900 -0.1531 +64950TIP3 H1 6457 3.216 11.344 12.877 0.7660 -0.0485 1.0452 +64950TIP3 H2 6458 3.140 11.230 12.814 1.8372 0.5247 -1.4125 +64951TIP3 OH2 6459 2.681 10.908 13.813 0.6714 -0.2014 -0.3233 +64951TIP3 H1 6460 2.633 10.904 13.895 -0.1442 -0.5878 -0.8147 +64951TIP3 H2 6461 2.682 11.001 13.790 -0.6431 -0.2865 -0.7768 +64952TIP3 OH2 6462 0.788 1.818 14.886 -0.2867 -0.7148 0.0151 +64952TIP3 H1 6463 0.857 1.757 14.912 -1.5505 -3.4994 -2.5141 +64952TIP3 H2 6464 0.817 1.851 14.800 -0.8189 0.3199 0.2148 +64953TIP3 OH2 6465 7.909 3.625 10.582 -0.0669 0.1113 -0.1423 +64953TIP3 H1 6466 7.916 3.686 10.656 1.1715 -0.6724 0.4292 +64953TIP3 H2 6467 7.938 3.541 10.618 -2.2457 -0.9796 -0.7463 +64954TIP3 OH2 6468 1.112 1.471 8.149 -0.0672 -0.3942 0.1506 +64954TIP3 H1 6469 1.130 1.388 8.193 0.1239 -0.1634 0.5102 +64954TIP3 H2 6470 1.023 1.461 8.115 -1.3716 0.4487 3.0193 +64955TIP3 OH2 6471 7.983 2.689 8.460 0.3678 -0.0402 0.0779 +64955TIP3 H1 6472 7.961 2.605 8.498 0.2886 -0.1308 -0.1652 +64955TIP3 H2 6473 7.925 2.697 8.384 0.5245 0.1356 -0.0251 +64956TIP3 OH2 6474 6.928 4.674 12.719 0.5969 -0.0108 -0.2173 +64956TIP3 H1 6475 6.980 4.690 12.798 0.6649 1.6772 -0.5626 +64956TIP3 H2 6476 6.837 4.677 12.749 0.6165 -1.8522 0.1876 +64957TIP3 OH2 6477 6.641 7.943 16.321 -0.1370 0.3198 -0.1386 +64957TIP3 H1 6478 6.648 8.035 16.293 -0.4158 0.6195 0.7557 +64957TIP3 H2 6479 6.715 7.900 16.278 0.7289 1.2050 0.4046 +64958TIP3 OH2 6480 0.968 8.782 10.192 0.1649 -0.4699 0.4464 +64958TIP3 H1 6481 0.885 8.755 10.231 0.2778 0.8293 1.6649 +64958TIP3 H2 6482 0.943 8.838 10.119 -0.0405 -0.1326 0.7697 +64959TIP3 OH2 6483 8.350 9.287 13.254 -0.0039 -0.0109 0.4165 +64959TIP3 H1 6484 8.309 9.344 13.319 -0.0301 0.3104 0.1227 +64959TIP3 H2 6485 8.278 9.235 13.219 -0.5545 1.9271 -1.5141 +64960TIP3 OH2 6486 2.664 7.056 14.426 -0.3159 -0.1648 -0.3736 +64960TIP3 H1 6487 2.700 7.027 14.342 3.5164 1.3514 0.5566 +64960TIP3 H2 6488 2.634 7.146 14.409 1.3204 0.4851 0.0104 +64961TIP3 OH2 6489 11.444 4.227 12.168 0.0984 0.3545 -0.6508 +64961TIP3 H1 6490 11.505 4.301 12.172 1.1233 -0.3969 3.9547 +64961TIP3 H2 6491 11.501 4.151 12.153 0.0722 -0.1025 1.3335 +64962TIP3 OH2 6492 4.439 5.114 8.934 -0.2885 0.8709 -0.3442 +64962TIP3 H1 6493 4.489 5.044 8.974 -2.6165 0.0799 1.4453 +64962TIP3 H2 6494 4.399 5.074 8.856 -0.9589 0.4298 0.2179 +64963TIP3 OH2 6495 10.274 7.546 7.353 -0.4411 -0.2949 0.1446 +64963TIP3 H1 6496 10.190 7.560 7.310 -0.2777 -1.4691 -0.6040 +64963TIP3 H2 6497 10.257 7.474 7.415 -0.6783 1.3689 2.1148 +64964TIP3 OH2 6498 5.829 3.533 7.139 -0.3016 -0.1546 0.5476 +64964TIP3 H1 6499 5.883 3.456 7.122 0.9093 0.9080 -0.6891 +64964TIP3 H2 6500 5.867 3.602 7.085 -3.1481 0.5881 -0.7354 +64965TIP3 OH2 6501 1.159 11.111 11.327 0.3467 0.3187 0.0206 +64965TIP3 H1 6502 1.078 11.107 11.276 -0.6970 3.6937 1.1470 +64965TIP3 H2 6503 1.213 11.175 11.281 0.3568 1.6356 1.7697 +64966TIP3 OH2 6504 9.821 10.807 11.812 0.1548 -0.5142 0.1020 +64966TIP3 H1 6505 9.754 10.789 11.877 -0.5081 0.2808 -0.3399 +64966TIP3 H2 6506 9.904 10.787 11.857 -0.3206 -0.6346 0.9521 +64967TIP3 OH2 6507 5.053 4.812 8.142 0.5338 0.5418 -0.4792 +64967TIP3 H1 6508 5.035 4.750 8.212 0.6903 -1.8419 -2.3901 +64967TIP3 H2 6509 4.973 4.811 8.088 0.5059 2.1078 -0.5136 +64968TIP3 OH2 6510 4.531 8.711 11.688 0.5815 1.0303 -0.9601 +64968TIP3 H1 6511 4.464 8.771 11.656 0.6511 0.9033 -1.3496 +64968TIP3 H2 6512 4.482 8.644 11.736 0.2132 -0.1238 -2.8278 +64969TIP3 OH2 6513 0.828 7.866 14.886 0.0621 0.2102 -0.0173 +64969TIP3 H1 6514 0.792 7.780 14.864 1.4106 -0.9574 2.0537 +64969TIP3 H2 6515 0.908 7.873 14.833 2.0050 -1.5502 2.4858 +64970TIP3 OH2 6516 8.549 7.246 14.225 -0.1319 0.3848 -0.2130 +64970TIP3 H1 6517 8.534 7.302 14.302 -0.8282 0.8270 -0.6590 +64970TIP3 H2 6518 8.629 7.282 14.185 0.6745 -0.3287 0.7170 +64971TIP3 OH2 6519 3.417 5.725 11.505 0.1324 -0.1466 -0.6379 +64971TIP3 H1 6520 3.396 5.805 11.553 1.7029 -0.5534 0.8566 +64971TIP3 H2 6521 3.484 5.751 11.443 1.7253 -0.4881 0.8424 +64972TIP3 OH2 6522 4.993 3.522 7.139 -0.5823 -0.5638 0.2752 +64972TIP3 H1 6523 5.043 3.516 7.221 0.1845 1.4716 0.0139 +64972TIP3 H2 6524 5.002 3.435 7.100 -0.3034 -1.3437 1.9559 +64973TIP3 OH2 6525 1.322 7.063 11.966 0.1612 -0.2550 -0.3465 +64973TIP3 H1 6526 1.253 7.000 11.946 -0.8742 0.9395 -0.6371 +64973TIP3 H2 6527 1.402 7.020 11.938 -0.4637 -1.6059 -0.1600 +64974TIP3 OH2 6528 0.306 10.077 10.085 0.4195 -0.0517 -0.1166 +64974TIP3 H1 6529 0.390 10.044 10.054 0.6646 -0.5828 1.0565 +64974TIP3 H2 6530 0.308 10.171 10.066 2.4421 0.5029 2.2806 +64975TIP3 OH2 6531 1.396 11.480 10.404 -0.3206 0.1368 -0.1249 +64975TIP3 H1 6532 1.414 11.556 10.459 0.4308 -0.4314 0.4446 +64975TIP3 H2 6533 1.300 11.474 10.401 -0.3758 0.7445 0.3253 +64976TIP3 OH2 6534 4.654 2.218 10.667 -0.4290 -0.1212 -0.3686 +64976TIP3 H1 6535 4.634 2.311 10.671 -0.1219 -0.0123 -1.2115 +64976TIP3 H2 6536 4.749 2.214 10.654 -0.5347 -0.5355 -1.0255 +64977TIP3 OH2 6537 8.626 6.933 13.395 0.8475 -0.4894 0.1091 +64977TIP3 H1 6538 8.715 6.910 13.370 1.1361 0.3498 0.3275 +64977TIP3 H2 6539 8.596 6.860 13.450 1.1410 -1.1018 -0.5343 +64978TIP3 OH2 6540 8.501 4.565 15.287 0.0834 0.3473 -0.4748 +64978TIP3 H1 6541 8.423 4.586 15.338 1.1347 0.3642 1.2124 +64978TIP3 H2 6542 8.483 4.599 15.199 -1.0713 2.0180 0.3624 +64979TIP3 OH2 6543 7.964 5.656 8.987 -0.0777 -0.0338 0.4683 +64979TIP3 H1 6544 7.899 5.596 8.951 1.0834 -0.5765 -0.8187 +64979TIP3 H2 6545 8.048 5.622 8.955 0.6119 2.4163 -0.5306 +64980TIP3 OH2 6546 6.775 5.898 9.471 -0.4962 -0.4078 -0.6119 +64980TIP3 H1 6547 6.863 5.862 9.459 -0.9457 -1.8391 0.0734 +64980TIP3 H2 6548 6.781 5.955 9.547 -0.5862 -2.2881 0.8952 +64981TIP3 OH2 6549 7.770 10.081 8.340 0.6231 0.2195 -1.0337 +64981TIP3 H1 6550 7.861 10.069 8.368 0.7795 1.8348 -0.7365 +64981TIP3 H2 6551 7.764 10.033 8.258 0.7011 -2.9925 0.6801 +64982TIP3 OH2 6552 7.111 3.174 7.670 -0.0398 -0.0506 0.3610 +64982TIP3 H1 6553 7.050 3.219 7.728 0.8182 -0.1830 1.3883 +64982TIP3 H2 6554 7.059 3.104 7.630 -0.3498 -0.7092 1.8729 +64983TIP3 OH2 6555 1.396 4.650 10.233 -0.5323 0.0313 -0.2669 +64983TIP3 H1 6556 1.354 4.620 10.153 0.5274 -0.6567 -0.5870 +64983TIP3 H2 6557 1.479 4.688 10.204 0.5160 -1.5041 0.5877 +64984TIP3 OH2 6558 11.484 2.829 10.863 0.2436 0.3529 -0.5849 +64984TIP3 H1 6559 11.575 2.813 10.835 0.2637 0.4814 -0.5915 +64984TIP3 H2 6560 11.431 2.782 10.799 0.3072 0.2309 -0.5488 +64985TIP3 OH2 6561 2.486 7.165 10.923 0.1097 -0.0657 0.1218 +64985TIP3 H1 6562 2.456 7.214 10.999 1.6529 1.5400 -0.2435 +64985TIP3 H2 6563 2.571 7.204 10.901 -0.2845 -0.4837 -2.4223 +64986TIP3 OH2 6564 9.943 0.638 12.283 -0.3135 -0.3963 -0.3852 +64986TIP3 H1 6565 9.867 0.584 12.261 -0.9385 0.9631 -1.7184 +64986TIP3 H2 6566 9.941 0.709 12.219 0.9212 0.7834 0.8313 +64987TIP3 OH2 6567 5.433 1.977 13.393 0.0836 -0.2980 -0.0836 +64987TIP3 H1 6568 5.437 1.891 13.434 -0.1077 -1.0784 -1.6775 +64987TIP3 H2 6569 5.344 2.008 13.409 0.3369 -0.0970 1.0319 +64988TIP3 OH2 6570 11.450 2.451 8.317 0.3338 0.5320 0.0601 +64988TIP3 H1 6571 11.423 2.367 8.354 -0.7516 -0.1124 -1.9990 +64988TIP3 H2 6572 11.381 2.472 8.253 0.8774 2.7119 0.1065 +64989TIP3 OH2 6573 2.887 3.468 10.543 0.3020 0.0245 -0.4173 +64989TIP3 H1 6574 2.969 3.443 10.584 -0.7169 -1.2295 0.9787 +64989TIP3 H2 6575 2.912 3.498 10.455 2.3482 0.9441 0.4146 +64990TIP3 OH2 6576 -0.008 1.393 11.983 0.1421 0.4715 -0.2554 +64990TIP3 H1 6577 0.017 1.477 12.021 1.1252 -0.0363 0.2781 +64990TIP3 H2 6578 0.008 1.403 11.889 0.4702 0.8132 -0.1665 +64991TIP3 OH2 6579 10.132 9.863 9.855 -0.8197 0.0917 -0.1808 +64991TIP3 H1 6580 10.058 9.820 9.813 0.4217 -0.8127 -1.5565 +64991TIP3 H2 6581 10.131 9.831 9.945 -1.6711 -0.4960 -0.3881 +64992TIP3 OH2 6582 6.465 8.017 8.480 -0.1880 -0.0220 0.1397 +64992TIP3 H1 6583 6.446 8.056 8.395 -1.5226 -1.5382 -0.2930 +64992TIP3 H2 6584 6.505 8.089 8.531 1.8531 0.5874 -2.1353 +64993TIP3 OH2 6585 9.327 0.546 11.525 -0.6347 -0.6840 -0.3605 +64993TIP3 H1 6586 9.422 0.552 11.523 -0.6884 2.8969 -3.1248 +64993TIP3 H2 6587 9.308 0.453 11.512 2.4451 -1.4342 -0.1943 +64994TIP3 OH2 6588 9.989 9.679 9.682 0.3633 0.3281 0.1644 +64994TIP3 H1 6589 10.039 9.641 9.610 0.1734 -0.5219 0.4619 +64994TIP3 H2 6590 9.910 9.715 9.641 0.2984 -0.0724 -0.0746 +64995TIP3 OH2 6591 9.388 6.195 10.051 0.2952 -0.2402 0.2716 +64995TIP3 H1 6592 9.353 6.283 10.043 -0.9533 -0.5460 1.9525 +64995TIP3 H2 6593 9.460 6.203 10.114 1.2427 -0.1867 -0.7690 +64996TIP3 OH2 6594 8.300 6.222 15.130 -0.3024 0.0340 -0.1270 +64996TIP3 H1 6595 8.392 6.199 15.113 -0.4251 0.3385 -1.2925 +64996TIP3 H2 6596 8.305 6.302 15.182 0.0893 -0.9655 1.4545 +64997TIP3 OH2 6597 3.397 7.217 11.986 -0.6079 0.0457 0.0087 +64997TIP3 H1 6598 3.449 7.262 11.920 -0.3233 -0.7647 -0.3366 +64997TIP3 H2 6599 3.353 7.146 11.939 -1.9917 0.6783 0.3094 +64998TIP3 OH2 6600 2.054 3.714 11.921 0.7045 0.5200 -0.0220 +64998TIP3 H1 6601 2.096 3.645 11.870 -1.5653 -2.7713 2.1375 +64998TIP3 H2 6602 1.971 3.730 11.874 -0.1588 -0.5533 1.0769 +64999TIP3 OH2 6603 9.081 8.956 12.949 0.2423 0.1575 -0.1212 +64999TIP3 H1 6604 9.110 8.980 13.037 1.3085 1.4705 -0.7963 +64999TIP3 H2 6605 8.985 8.952 12.956 0.3463 -0.3851 1.2309 +65000TIP3 OH2 6606 11.602 0.323 10.445 -0.2200 -0.8227 0.6881 +65000TIP3 H1 6607 11.551 0.404 10.437 0.0630 -0.8093 -1.6482 +65000TIP3 H2 6608 11.538 0.253 10.428 0.2604 -0.8477 -1.2874 +65001TIP3 OH2 6609 3.434 11.661 11.195 -0.4184 -0.0847 -0.1357 +65001TIP3 H1 6610 3.518 11.701 11.218 -0.4776 1.3171 -2.1524 +65001TIP3 H2 6611 3.434 11.656 11.100 -1.1852 -3.3733 -0.0609 +65002TIP3 OH2 6612 2.167 8.602 9.408 -0.2556 0.1478 0.4572 +65002TIP3 H1 6613 2.211 8.549 9.341 1.6146 2.5593 -0.3569 +65002TIP3 H2 6614 2.074 8.580 9.398 0.2613 -1.7301 -0.9129 +65003TIP3 OH2 6615 10.990 2.817 14.455 0.3560 -0.0481 0.4382 +65003TIP3 H1 6616 10.945 2.775 14.382 0.6428 -1.0873 0.8473 +65003TIP3 H2 6617 10.920 2.859 14.505 -0.0621 -0.8259 0.5240 +65004TIP3 OH2 6618 10.557 3.565 10.291 -0.0826 0.2073 -0.5655 +65004TIP3 H1 6619 10.628 3.518 10.335 -0.6500 0.5914 0.8470 +65004TIP3 H2 6620 10.597 3.645 10.258 1.1121 -1.5676 -3.8249 +65005TIP3 OH2 6621 10.650 8.555 16.461 -0.1856 0.2074 -0.0440 +65005TIP3 H1 6622 10.741 8.573 16.486 -0.5529 0.3934 1.2845 +65005TIP3 H2 6623 10.600 8.628 16.499 -1.2233 -1.3837 1.9059 +65006TIP3 OH2 6624 9.339 3.823 9.146 -0.7706 0.6890 0.0792 +65006TIP3 H1 6625 9.387 3.810 9.064 0.3700 -2.5992 1.1127 +65006TIP3 H2 6626 9.260 3.771 9.136 0.0766 -0.9699 1.5205 +65007TIP3 OH2 6627 11.421 2.893 8.494 -0.3591 -0.0168 -0.3237 +65007TIP3 H1 6628 11.433 2.807 8.533 -1.8716 -0.3300 -0.4972 +65007TIP3 H2 6629 11.507 2.935 8.502 0.5819 -1.7489 -0.7856 +65008TIP3 OH2 6630 6.182 4.163 10.882 -0.0429 -0.8556 -0.1961 +65008TIP3 H1 6631 6.097 4.188 10.917 0.1234 -0.1636 -0.2674 +65008TIP3 H2 6632 6.163 4.097 10.815 -0.4831 -1.0256 0.0960 +65009TIP3 OH2 6633 10.946 5.278 13.466 0.5522 -0.0107 -0.0479 +65009TIP3 H1 6634 10.992 5.324 13.536 -0.2292 0.0244 0.4528 +65009TIP3 H2 6635 11.000 5.294 13.388 1.6435 -0.3759 0.6009 +65010TIP3 OH2 6636 0.828 10.944 14.842 -0.1172 0.3039 -0.2434 +65010TIP3 H1 6637 0.764 10.872 14.843 -1.5087 1.5059 0.3290 +65010TIP3 H2 6638 0.859 10.949 14.933 -0.2279 0.5955 -0.2216 +65011TIP3 OH2 6639 10.705 5.676 13.785 0.5926 -0.1857 0.1412 +65011TIP3 H1 6640 10.641 5.747 13.786 0.5318 -0.2403 1.0856 +65011TIP3 H2 6641 10.735 5.672 13.694 -1.8485 -1.1589 -0.6969 +65012TIP3 OH2 6642 6.184 7.008 10.125 -0.2168 0.2982 0.0068 +65012TIP3 H1 6643 6.139 6.993 10.043 1.0895 0.1341 -0.7162 +65012TIP3 H2 6644 6.181 6.924 10.171 0.4351 -0.0693 -0.6030 +65013TIP3 OH2 6645 6.501 10.004 10.400 -0.4711 0.5583 0.3225 +65013TIP3 H1 6646 6.415 9.965 10.419 -1.4618 2.4074 -0.1135 +65013TIP3 H2 6647 6.538 9.947 10.332 -0.7491 -1.0223 1.4364 +65014TIP3 OH2 6648 10.792 0.676 14.167 -0.1098 -0.9046 0.4219 +65014TIP3 H1 6649 10.861 0.635 14.114 0.8929 -0.6165 1.4618 +65014TIP3 H2 6650 10.836 0.702 14.248 -1.1055 0.6861 0.4955 +65015TIP3 OH2 6651 3.922 1.851 13.746 -0.5242 -0.1859 0.1218 +65015TIP3 H1 6652 3.941 1.760 13.723 1.0698 0.2227 -0.3290 +65015TIP3 H2 6653 3.915 1.896 13.662 0.3939 0.4113 0.3511 +65016TIP3 OH2 6654 7.758 4.893 11.623 0.3119 0.9260 -0.2416 +65016TIP3 H1 6655 7.840 4.925 11.660 1.3440 -0.1667 -1.4812 +65016TIP3 H2 6656 7.712 4.852 11.697 0.9196 1.4596 0.4439 +65017TIP3 OH2 6657 8.887 9.615 14.403 0.0661 0.0505 -0.0115 +65017TIP3 H1 6658 8.973 9.575 14.391 -0.0212 -0.0854 -0.1668 +65017TIP3 H2 6659 8.829 9.568 14.344 -0.1800 -0.0615 0.3192 +65018TIP3 OH2 6660 6.579 9.299 12.920 -0.3047 0.0585 0.2468 +65018TIP3 H1 6661 6.554 9.272 12.831 2.5764 0.2625 -0.7421 +65018TIP3 H2 6662 6.640 9.232 12.949 -1.4737 -0.2022 2.3149 +65019TIP3 OH2 6663 1.226 0.480 14.056 -0.1399 -0.0813 0.3759 +65019TIP3 H1 6664 1.269 0.468 13.971 -0.1258 1.4884 0.1258 +65019TIP3 H2 6665 1.261 0.563 14.089 -1.2442 0.0633 1.2337 +65020TIP3 OH2 6666 11.618 8.793 15.068 -0.0441 0.3825 0.1903 +65020TIP3 H1 6667 11.646 8.884 15.053 0.9367 0.3063 1.3543 +65020TIP3 H2 6668 11.669 8.742 15.005 1.4143 0.4096 1.2714 +65021TIP3 OH2 6669 0.718 6.699 11.499 -0.1809 0.5924 -0.1293 +65021TIP3 H1 6670 0.685 6.663 11.417 1.8539 0.3681 -0.9071 +65021TIP3 H2 6671 0.744 6.789 11.477 0.7168 0.4110 0.1474 +65022TIP3 OH2 6672 9.372 2.459 16.467 0.5017 0.8829 -0.1140 +65022TIP3 H1 6673 9.302 2.460 16.533 1.5119 -1.1939 1.0755 +65022TIP3 H2 6674 9.357 2.379 16.417 2.3940 0.0383 0.6070 +65023TIP3 OH2 6675 4.032 10.031 11.131 0.0800 -0.4673 0.0451 +65023TIP3 H1 6676 4.051 9.981 11.210 -0.8591 0.0920 0.6380 +65023TIP3 H2 6677 3.937 10.028 11.123 0.1330 -0.1443 -0.8188 +65024TIP3 OH2 6678 9.922 10.234 8.439 0.3931 -0.2384 0.2652 +65024TIP3 H1 6679 9.952 10.277 8.360 1.4131 0.8480 1.2127 +65024TIP3 H2 6680 9.886 10.150 8.408 -0.6049 0.7652 -1.4805 +65025TIP3 OH2 6681 8.228 4.506 16.146 0.6375 0.3186 -0.3226 +65025TIP3 H1 6682 8.162 4.518 16.214 -1.6215 -2.4779 -1.8280 +65025TIP3 H2 6683 8.279 4.430 16.176 0.6921 0.0919 -0.9851 +65026TIP3 OH2 6684 9.395 6.122 15.033 -0.3767 -0.0722 0.1332 +65026TIP3 H1 6685 9.379 6.215 15.052 -1.1907 -0.2489 0.3289 +65026TIP3 H2 6686 9.318 6.077 15.067 -0.9905 -0.6196 -1.8792 +65027TIP3 OH2 6687 7.581 5.919 13.815 -0.1226 -0.0628 -0.3883 +65027TIP3 H1 6688 7.674 5.916 13.791 -0.2734 1.3829 -1.2363 +65027TIP3 H2 6689 7.535 5.934 13.733 -1.1428 -0.8571 0.0152 +65028TIP3 OH2 6690 8.968 8.793 13.352 -0.1524 0.0234 -0.4428 +65028TIP3 H1 6691 8.917 8.713 13.341 0.1024 -0.0510 -1.1252 +65028TIP3 H2 6692 9.027 8.795 13.277 -0.9342 1.4175 -1.0803 +65029TIP3 OH2 6693 6.919 5.957 11.597 -0.5668 -0.5518 -0.1753 +65029TIP3 H1 6694 7.003 5.962 11.553 -0.7612 -1.4519 -0.6672 +65029TIP3 H2 6695 6.903 5.864 11.608 -0.4232 -0.3656 2.0288 +65030TIP3 OH2 6696 10.858 3.916 7.497 -0.4821 0.2077 0.0799 +65030TIP3 H1 6697 10.896 3.997 7.460 -0.2276 0.1220 0.1512 +65030TIP3 H2 6698 10.774 3.907 7.452 -1.0136 1.1036 0.8574 +65031TIP3 OH2 6699 3.924 8.697 15.098 0.6313 -0.0890 -0.0804 +65031TIP3 H1 6700 3.934 8.637 15.172 -0.0069 0.8785 0.8308 +65031TIP3 H2 6701 4.013 8.724 15.077 0.8230 -0.4030 0.3089 +65032TIP3 OH2 6702 4.109 6.917 13.160 -0.0803 -0.1065 0.0680 +65032TIP3 H1 6703 4.048 6.960 13.100 0.0158 0.1566 0.1587 +65032TIP3 H2 6704 4.191 6.964 13.148 0.7569 -1.8529 -1.7227 +65033TIP3 OH2 6705 9.875 10.972 14.753 0.5284 -1.6795 -0.2020 +65033TIP3 H1 6706 9.824 10.892 14.740 -0.8619 -0.9342 0.3963 +65033TIP3 H2 6707 9.914 10.990 14.667 -1.4920 -1.4723 -1.1493 +65034TIP3 OH2 6708 5.021 10.068 14.192 0.3887 0.0008 -0.4018 +65034TIP3 H1 6709 4.987 10.077 14.103 -0.3551 -1.8145 -0.3503 +65034TIP3 H2 6710 4.944 10.051 14.246 0.9362 0.1217 0.4469 +65035TIP3 OH2 6711 11.239 8.119 15.904 -0.0671 0.2578 0.1723 +65035TIP3 H1 6712 11.287 8.138 15.823 -1.7467 -0.8778 -1.1536 +65035TIP3 H2 6713 11.306 8.087 15.964 0.9768 -0.5923 -1.3655 +65036TIP3 OH2 6714 8.307 6.563 13.436 0.6572 -0.1682 -0.6615 +65036TIP3 H1 6715 8.248 6.489 13.444 1.4459 -0.9245 -1.6782 +65036TIP3 H2 6716 8.360 6.545 13.359 1.5308 0.9799 -0.3729 +65037TIP3 OH2 6717 1.258 4.305 15.579 0.0941 0.5241 0.7235 +65037TIP3 H1 6718 1.227 4.395 15.586 0.2453 0.4289 3.6150 +65037TIP3 H2 6719 1.178 4.253 15.568 -0.1483 0.8784 0.7819 +65038TIP3 OH2 6720 6.061 5.660 12.991 -0.0037 0.0235 0.1988 +65038TIP3 H1 6721 6.002 5.593 13.025 1.6082 -0.5506 2.0931 +65038TIP3 H2 6722 6.089 5.627 12.906 -1.1685 -0.4504 -0.0171 +65039TIP3 OH2 6723 9.051 7.518 12.515 -0.5190 0.0827 0.4167 +65039TIP3 H1 6724 9.063 7.602 12.471 -1.0480 1.2104 2.3486 +65039TIP3 H2 6725 9.118 7.517 12.583 -1.8553 -0.1045 1.7609 +65040TIP3 OH2 6726 5.302 6.828 9.628 0.3229 0.4291 0.1954 +65040TIP3 H1 6727 5.214 6.840 9.594 0.6061 1.8601 -0.0973 +65040TIP3 H2 6728 5.312 6.896 9.695 0.5064 -1.0139 1.7050 +65041TIP3 OH2 6729 4.615 10.412 10.477 0.3504 0.0054 0.4457 +65041TIP3 H1 6730 4.590 10.372 10.560 -0.7258 -0.8711 -0.2845 +65041TIP3 H2 6731 4.698 10.370 10.454 1.4348 1.3020 1.7568 +65042TIP3 OH2 6732 5.927 2.475 14.303 0.3958 0.4386 -0.1198 +65042TIP3 H1 6733 5.875 2.484 14.383 -0.7430 -0.0687 -0.7869 +65042TIP3 H2 6734 5.997 2.414 14.327 0.2700 0.5598 0.5790 +65043TIP3 OH2 6735 4.971 7.720 13.830 -0.1461 -0.2638 -0.0177 +65043TIP3 H1 6736 5.009 7.734 13.916 -2.4564 0.8705 0.8996 +65043TIP3 H2 6737 4.983 7.804 13.785 -1.1131 -0.0399 0.1225 +65044TIP3 OH2 6738 1.650 8.514 10.633 -0.1430 0.2874 -0.1822 +65044TIP3 H1 6739 1.570 8.504 10.684 -0.2929 -0.4348 -0.5410 +65044TIP3 H2 6740 1.620 8.533 10.544 0.0823 0.2148 -0.2768 +65045TIP3 OH2 6741 0.888 0.380 8.291 0.2279 -0.2420 -0.3503 +65045TIP3 H1 6742 0.873 0.452 8.353 0.5623 -0.9842 0.6092 +65045TIP3 H2 6743 0.855 0.414 8.208 0.6923 1.1653 -0.0068 +65046TIP3 OH2 6744 10.654 2.026 14.885 -0.2789 0.0763 0.3338 +65046TIP3 H1 6745 10.653 2.114 14.847 -0.5913 0.0207 0.2135 +65046TIP3 H2 6746 10.746 2.011 14.905 0.2712 -0.7437 -2.3795 +65047TIP3 OH2 6747 2.399 6.099 11.413 -0.4191 -0.2493 -0.0614 +65047TIP3 H1 6748 2.466 6.060 11.356 0.4887 -1.2421 1.5810 +65047TIP3 H2 6749 2.347 6.153 11.355 2.7409 1.8614 -1.2148 +65048TIP3 OH2 6750 10.783 2.267 16.062 0.3004 -0.4625 0.3659 +65048TIP3 H1 6751 10.699 2.300 16.093 -0.1527 -0.5869 -0.6641 +65048TIP3 H2 6752 10.814 2.334 16.000 1.6231 0.2365 1.7141 +65049TIP3 OH2 6753 0.087 9.001 10.411 0.0765 -0.2864 0.2874 +65049TIP3 H1 6754 0.155 9.044 10.360 -0.8780 0.5216 -0.3476 +65049TIP3 H2 6755 0.057 8.929 10.355 -1.9070 1.4038 -0.9944 +65050TIP3 OH2 6756 3.727 3.412 14.799 -0.2384 0.0859 -0.5374 +65050TIP3 H1 6757 3.665 3.418 14.871 -0.7133 0.7887 -0.9862 +65050TIP3 H2 6758 3.755 3.503 14.784 1.0714 -0.2339 -0.2070 +65051TIP3 OH2 6759 9.435 7.856 15.689 0.0961 0.3753 0.0557 +65051TIP3 H1 6760 9.343 7.841 15.667 0.3158 1.0331 -1.4572 +65051TIP3 H2 6761 9.434 7.938 15.740 0.0569 2.1042 -2.5356 +65052TIP3 OH2 6762 0.177 11.325 9.908 -0.0816 0.7251 0.2546 +65052TIP3 H1 6763 0.212 11.380 9.839 -1.2637 1.8185 0.4805 +65052TIP3 H2 6764 0.135 11.252 9.861 1.9613 -0.3452 -0.0223 +65053TIP3 OH2 6765 11.097 11.223 12.905 -0.0814 0.1322 0.4784 +65053TIP3 H1 6766 11.142 11.178 12.833 -0.1658 1.2353 -0.3110 +65053TIP3 H2 6767 11.022 11.265 12.863 -0.7529 -0.0970 1.4302 +65054TIP3 OH2 6768 9.386 8.467 9.919 0.2679 -0.3516 0.1785 +65054TIP3 H1 6769 9.366 8.422 10.001 -0.3933 0.6068 0.5608 +65054TIP3 H2 6770 9.316 8.532 9.909 0.3954 -0.3813 -1.0915 +65055TIP3 OH2 6771 8.177 4.618 10.565 -0.0150 0.1389 0.0967 +65055TIP3 H1 6772 8.082 4.633 10.559 0.1439 1.0459 -0.2542 +65055TIP3 H2 6773 8.188 4.527 10.535 -0.8000 -0.0944 0.4588 +65056TIP3 OH2 6774 4.765 8.041 11.753 0.0281 -0.4214 -0.2778 +65056TIP3 H1 6775 4.701 8.027 11.823 0.5205 -0.6761 0.1288 +65056TIP3 H2 6776 4.850 8.025 11.794 0.2889 -1.3123 -1.1070 +65057TIP3 OH2 6777 3.903 10.435 3.940 -0.0992 0.8576 -0.3568 +65057TIP3 H1 6778 3.997 10.444 3.922 0.5637 -0.0893 2.2127 +65057TIP3 H2 6779 3.868 10.523 3.927 0.6846 0.8294 -3.3282 +65058TIP3 OH2 6780 10.520 9.334 8.261 -0.4284 -0.3525 0.2600 +65058TIP3 H1 6781 10.602 9.370 8.226 -1.7567 0.5998 -2.0584 +65058TIP3 H2 6782 10.486 9.402 8.319 -0.1687 -0.2359 0.2756 +65059TIP3 OH2 6783 10.221 3.910 8.747 0.4124 -0.1773 -0.0484 +65059TIP3 H1 6784 10.304 3.955 8.763 1.0958 -0.9104 -1.4007 +65059TIP3 H2 6785 10.157 3.979 8.731 1.0723 0.3473 -0.4063 +65060TIP3 OH2 6786 8.154 8.799 15.434 -0.4124 0.2951 0.2742 +65060TIP3 H1 6787 8.186 8.890 15.432 1.2628 -0.2588 -1.3830 +65060TIP3 H2 6788 8.197 8.757 15.359 -1.6954 -1.7073 0.5843 +65061TIP3 OH2 6789 8.821 2.619 12.861 -1.0357 0.3119 -0.0956 +65061TIP3 H1 6790 8.879 2.543 12.867 -0.2868 0.9463 1.1831 +65061TIP3 H2 6791 8.740 2.585 12.823 0.3658 -0.4789 -2.6283 +65062TIP3 OH2 6792 3.586 4.197 9.968 -0.4135 0.0773 0.2363 +65062TIP3 H1 6793 3.658 4.260 9.971 2.2339 -2.6699 -0.5478 +65062TIP3 H2 6794 3.552 4.204 9.878 1.9448 -1.5794 -0.8870 +65063TIP3 OH2 6795 0.131 9.702 14.012 -0.2317 -0.2811 0.0582 +65063TIP3 H1 6796 0.135 9.787 14.056 0.8762 -0.0270 -0.5184 +65063TIP3 H2 6797 0.166 9.641 14.077 -0.7246 -0.2532 0.3542 +65064TIP3 OH2 6798 0.209 3.443 9.473 0.1684 -0.5517 -0.2360 +65064TIP3 H1 6799 0.289 3.440 9.527 0.6762 -2.7435 -0.9807 +65064TIP3 H2 6800 0.233 3.397 9.393 -1.6178 -0.5159 -0.8302 +65065TIP3 OH2 6801 3.188 9.678 12.921 0.1655 -0.0780 0.2143 +65065TIP3 H1 6802 3.207 9.769 12.896 -0.1039 -0.4241 -1.3641 +65065TIP3 H2 6803 3.196 9.677 13.016 2.2283 1.1166 0.1012 +65066TIP3 OH2 6804 1.723 10.636 13.363 -0.0631 -0.7176 -0.1833 +65066TIP3 H1 6805 1.768 10.703 13.311 1.5675 -1.2014 0.5442 +65066TIP3 H2 6806 1.793 10.578 13.393 -1.4416 -3.0569 -1.1806 +65067TIP3 OH2 6807 4.438 2.912 15.018 -0.1632 0.7607 -0.4927 +65067TIP3 H1 6808 4.469 3.003 15.013 -0.0984 0.8239 0.7340 +65067TIP3 H2 6809 4.515 2.863 15.047 -0.1095 0.2466 -1.4568 +65068TIP3 OH2 6810 0.241 4.189 8.966 -0.0757 0.1248 -0.2449 +65068TIP3 H1 6811 0.213 4.268 8.920 -2.0511 -0.4156 -0.0590 +65068TIP3 H2 6812 0.286 4.222 9.044 -1.1840 1.0961 0.0171 +65069TIP3 OH2 6813 5.817 9.984 13.506 0.2046 -0.0736 0.3647 +65069TIP3 H1 6814 5.893 10.038 13.488 1.0390 -1.1257 0.6355 +65069TIP3 H2 6815 5.793 10.004 13.596 0.6035 -0.2638 0.5128 +65070TIP3 OH2 6816 2.173 11.435 15.207 -0.1695 0.0408 0.1824 +65070TIP3 H1 6817 2.207 11.491 15.277 2.7074 1.0712 -1.8540 +65070TIP3 H2 6818 2.088 11.473 15.185 -1.0788 -0.1991 2.8748 +65071TIP3 OH2 6819 9.278 3.409 14.697 -0.8232 0.7577 -0.1349 +65071TIP3 H1 6820 9.247 3.319 14.701 0.4530 0.2075 -1.6101 +65071TIP3 H2 6821 9.270 3.441 14.787 -1.5907 -0.7024 0.3570 +65072TIP3 OH2 6822 8.752 7.636 13.883 -0.2201 -0.6022 -0.5399 +65072TIP3 H1 6823 8.746 7.542 13.900 1.4294 -0.6370 0.0198 +65072TIP3 H2 6824 8.841 7.649 13.851 0.4795 1.0799 1.7852 +65073TIP3 OH2 6825 8.798 1.596 9.404 -0.0918 -0.3844 0.1448 +65073TIP3 H1 6826 8.772 1.654 9.476 1.0300 0.1634 0.1316 +65073TIP3 H2 6827 8.829 1.517 9.448 -0.1457 -0.3637 0.2221 +65074TIP3 OH2 6828 7.306 6.080 13.677 -0.7123 -0.1517 0.3509 +65074TIP3 H1 6829 7.298 6.072 13.582 -0.3702 -1.0013 0.3869 +65074TIP3 H2 6830 7.251 6.010 13.712 -0.5115 -0.1008 0.7769 +65075TIP3 OH2 6831 10.850 11.029 15.047 -1.1907 -0.4822 -0.2136 +65075TIP3 H1 6832 10.852 11.123 15.029 -0.9979 -0.0902 1.6463 +65075TIP3 H2 6833 10.855 10.988 14.961 -1.2831 1.2016 -1.0674 +65076TIP3 OH2 6834 10.537 1.719 8.470 -0.0630 -0.1167 -0.2125 +65076TIP3 H1 6835 10.551 1.787 8.404 -1.3415 0.1104 -0.2775 +65076TIP3 H2 6836 10.625 1.688 8.491 0.5881 1.6995 -0.0220 +65077TIP3 OH2 6837 5.593 9.233 11.953 0.1142 -0.0841 0.0680 +65077TIP3 H1 6838 5.651 9.274 12.017 1.4047 1.2958 -1.8745 +65077TIP3 H2 6839 5.651 9.196 11.887 -1.1671 -1.6883 -0.2567 +65078TIP3 OH2 6840 7.097 9.611 9.463 0.2454 -0.4324 -0.1318 +65078TIP3 H1 6841 7.181 9.638 9.500 0.7881 1.8090 -2.6004 +65078TIP3 H2 6842 7.032 9.661 9.512 0.4536 -1.1072 0.8617 +65079TIP3 OH2 6843 11.034 0.475 10.044 -0.5617 -0.4760 0.1036 +65079TIP3 H1 6844 10.954 0.475 10.097 -1.2158 -1.6710 -0.8415 +65079TIP3 H2 6845 11.101 0.440 10.103 -0.8184 0.1101 0.7625 +65080TIP3 OH2 6846 4.291 6.408 10.947 1.0066 -0.9047 0.4320 +65080TIP3 H1 6847 4.350 6.477 10.919 3.3461 -1.9923 2.3296 +65080TIP3 H2 6848 4.291 6.413 11.042 -3.7330 0.3315 0.6418 +65081TIP3 OH2 6849 7.081 1.554 12.370 -0.0494 0.1796 0.1331 +65081TIP3 H1 6850 7.122 1.502 12.439 0.0183 0.5815 0.4029 +65081TIP3 H2 6851 6.988 1.532 12.374 0.1534 -0.9051 -0.6305 +65082TIP3 OH2 6852 2.138 4.199 11.662 -0.4622 -0.9109 0.0713 +65082TIP3 H1 6853 2.102 4.256 11.595 -0.5815 -0.2903 0.6514 +65082TIP3 H2 6854 2.230 4.223 11.669 -0.5085 -0.7916 0.3044 +65083TIP3 OH2 6855 10.594 9.898 16.419 -0.0381 -0.2017 0.1817 +65083TIP3 H1 6856 10.611 9.981 16.464 -3.1514 0.4269 0.4053 +65083TIP3 H2 6857 10.679 9.854 16.418 1.6635 2.8064 0.3566 +65084TIP3 OH2 6858 8.348 8.829 11.470 0.1525 -0.2043 0.4699 +65084TIP3 H1 6859 8.266 8.871 11.443 1.2876 2.2437 0.5212 +65084TIP3 H2 6860 8.360 8.858 11.560 1.2532 -0.2141 0.3368 +65085TIP3 OH2 6861 1.792 6.613 9.870 0.0181 -0.1996 0.3779 +65085TIP3 H1 6862 1.830 6.616 9.782 1.5527 -0.1046 1.0013 +65085TIP3 H2 6863 1.706 6.653 9.861 -0.4586 -1.4926 -1.3614 +65086TIP3 OH2 6864 11.559 5.094 11.172 -0.0481 -0.0072 -0.3008 +65086TIP3 H1 6865 11.589 5.008 11.201 -0.0797 0.3001 0.6766 +65086TIP3 H2 6866 11.535 5.082 11.080 -0.7437 -1.2192 0.0253 +65087TIP3 OH2 6867 1.063 6.664 13.306 -0.0271 0.1560 0.2915 +65087TIP3 H1 6868 1.029 6.741 13.350 0.2665 0.6050 -0.2548 +65087TIP3 H2 6869 1.144 6.693 13.265 -0.3447 -0.2168 -0.6330 +65088TIP3 OH2 6870 11.578 6.454 7.619 -0.1649 -0.5383 0.1581 +65088TIP3 H1 6871 11.489 6.476 7.590 -0.2331 -0.3629 0.4904 +65088TIP3 H2 6872 11.572 6.363 7.646 -0.5854 -0.1585 1.4465 +65089TIP3 OH2 6873 2.362 5.760 14.720 -0.1760 0.1314 -0.1476 +65089TIP3 H1 6874 2.348 5.689 14.657 -0.5847 -0.6461 0.7986 +65089TIP3 H2 6875 2.274 5.796 14.734 -0.0674 0.3802 -0.1078 +65090TIP3 OH2 6876 9.644 6.589 12.386 0.4231 0.2533 -0.4776 +65090TIP3 H1 6877 9.595 6.509 12.366 2.4284 -0.9340 -0.9346 +65090TIP3 H2 6878 9.730 6.574 12.347 0.7749 2.7904 -0.8541 +65091TIP3 OH2 6879 6.669 8.115 11.717 0.2035 0.5942 -0.1085 +65091TIP3 H1 6880 6.642 8.089 11.629 1.3002 0.6140 -0.4670 +65091TIP3 H2 6881 6.708 8.202 11.705 0.8030 0.3881 0.3202 +65092TIP3 OH2 6882 8.911 2.088 15.824 0.2971 -0.3846 -0.1247 +65092TIP3 H1 6883 8.887 2.062 15.735 -0.4045 0.1099 -0.0921 +65092TIP3 H2 6884 8.998 2.051 15.837 0.8921 0.4798 -1.4259 +65093TIP3 OH2 6885 8.932 10.329 10.624 1.1530 -0.5011 -0.1267 +65093TIP3 H1 6886 8.887 10.274 10.560 1.8416 -0.4111 -0.7005 +65093TIP3 H2 6887 8.865 10.352 10.688 0.4119 -0.4722 -0.8976 +65094TIP3 OH2 6888 9.936 2.200 9.304 0.5374 1.0488 0.0420 +65094TIP3 H1 6889 10.011 2.141 9.310 -0.7310 -0.5613 0.7693 +65094TIP3 H2 6890 9.951 2.264 9.374 -1.2734 -2.4257 4.1166 +65095TIP3 OH2 6891 11.138 4.893 15.758 -0.1407 0.0623 0.0002 +65095TIP3 H1 6892 11.154 4.805 15.722 -0.1104 0.3260 -0.6445 +65095TIP3 H2 6893 11.221 4.917 15.799 -0.6373 -0.8789 1.6732 +65096TIP3 OH2 6894 7.323 10.812 13.538 0.3618 -0.1281 -0.0362 +65096TIP3 H1 6895 7.298 10.736 13.486 0.7484 -1.8551 2.1387 +65096TIP3 H2 6896 7.406 10.841 13.500 -0.8577 0.6541 -2.2545 +65097TIP3 OH2 6897 2.533 0.643 12.859 -0.2487 -0.3053 0.1843 +65097TIP3 H1 6898 2.621 0.656 12.823 -0.8316 0.9184 -0.8866 +65097TIP3 H2 6899 2.532 0.695 12.940 0.3294 -1.1749 0.7638 +65098TIP3 OH2 6900 6.700 0.156 12.251 -0.5404 -0.1507 -0.6484 +65098TIP3 H1 6901 6.762 0.226 12.271 0.5064 -0.8568 -1.2910 +65098TIP3 H2 6902 6.709 0.142 12.156 -0.9026 -0.9952 -0.5697 +65099TIP3 OH2 6903 3.194 3.206 13.926 -0.0405 -0.0932 -0.2599 +65099TIP3 H1 6904 3.163 3.222 14.015 0.8191 -0.4297 0.1109 +65099TIP3 H2 6905 3.146 3.128 13.898 0.3840 -0.5476 0.2652 +65100TIP3 OH2 6906 5.029 6.935 9.867 -0.1970 -0.1137 -0.3673 +65100TIP3 H1 6907 4.958 6.930 9.931 0.8078 -0.4818 0.7777 +65100TIP3 H2 6908 5.074 6.850 9.875 1.6391 0.8690 0.5207 +65101TIP3 OH2 6909 3.697 8.854 9.742 -0.0873 -0.5086 0.7640 +65101TIP3 H1 6910 3.682 8.760 9.749 0.4829 -0.5257 1.9370 +65101TIP3 H2 6911 3.784 8.868 9.779 -0.1057 0.4625 0.4709 +65102TIP3 OH2 6912 11.363 1.214 14.853 -0.3103 0.2165 -0.2652 +65102TIP3 H1 6913 11.307 1.171 14.918 -2.4744 -0.0248 -2.1783 +65102TIP3 H2 6914 11.335 1.179 14.769 -1.4988 4.4536 -1.8948 +65103TIP3 OH2 6915 10.561 7.546 11.307 0.0197 0.2180 -0.5389 +65103TIP3 H1 6916 10.487 7.607 11.307 -0.4202 -0.2989 -0.5811 +65103TIP3 H2 6917 10.606 7.562 11.224 -1.0609 -0.6400 -1.3241 +65104TIP3 OH2 6918 8.535 7.729 13.219 0.0195 0.0576 0.4275 +65104TIP3 H1 6919 8.623 7.751 13.250 0.2025 0.6293 -0.4416 +65104TIP3 H2 6920 8.485 7.712 13.298 0.4592 1.4561 1.0421 +65105TIP3 OH2 6921 6.172 3.191 12.619 -0.3669 -0.1096 -0.0990 +65105TIP3 H1 6922 6.184 3.186 12.524 0.6573 -3.7522 0.0420 +65105TIP3 H2 6923 6.261 3.181 12.655 -0.7847 0.7423 1.2621 +65106TIP3 OH2 6924 6.527 0.150 16.764 -0.1300 0.6671 0.4613 +65106TIP3 H1 6925 6.589 0.130 16.695 -1.2116 0.4063 -0.4582 +65106TIP3 H2 6926 6.558 0.234 16.800 -0.5497 1.7591 -1.5553 +65107TIP3 OH2 6927 2.441 9.645 9.717 -0.1568 -0.3555 -0.1559 +65107TIP3 H1 6928 2.467 9.725 9.671 -0.9859 0.0118 0.0113 +65107TIP3 H2 6929 2.499 9.642 9.794 1.5513 -1.2054 -1.3944 +65108TIP3 OH2 6930 2.239 9.697 14.931 0.0378 0.1709 -0.5144 +65108TIP3 H1 6931 2.225 9.682 14.837 2.1342 -1.4539 -0.6475 +65108TIP3 H2 6932 2.211 9.616 14.973 -0.6521 0.7946 0.2629 +65109TIP3 OH2 6933 9.323 7.639 9.509 -0.2113 0.5649 0.0767 +65109TIP3 H1 6934 9.260 7.608 9.444 0.6853 -0.5418 -0.2945 +65109TIP3 H2 6935 9.408 7.628 9.467 0.3099 0.9337 1.0161 +65110TIP3 OH2 6936 6.274 1.937 13.018 0.5684 -0.2382 -0.5926 +65110TIP3 H1 6937 6.182 1.911 13.008 0.5708 -0.4414 -0.1109 +65110TIP3 H2 6938 6.320 1.889 12.949 -0.0132 1.7386 -2.4500 +65111TIP3 OH2 6939 0.892 6.800 14.623 -0.4281 0.4071 -0.4258 +65111TIP3 H1 6940 0.888 6.794 14.718 -1.1780 0.1481 -0.4637 +65111TIP3 H2 6941 0.982 6.779 14.601 0.0527 1.5992 0.3033 +65112TIP3 OH2 6942 11.303 10.755 8.117 -0.3197 0.0887 -0.4051 +65112TIP3 H1 6943 11.270 10.821 8.055 0.1613 0.2919 -0.4439 +65112TIP3 H2 6944 11.279 10.672 8.077 1.3118 0.1535 -1.6501 +65113TIP3 OH2 6945 1.575 0.958 11.418 0.1187 0.2962 -0.4064 +65113TIP3 H1 6946 1.583 1.049 11.447 0.3346 0.0157 0.4666 +65113TIP3 H2 6947 1.664 0.923 11.423 0.2789 0.4125 -2.0971 +65114TIP3 OH2 6948 1.504 0.584 9.288 0.4544 -0.4763 0.6664 +65114TIP3 H1 6949 1.464 0.667 9.262 2.5754 0.7180 1.0113 +65114TIP3 H2 6950 1.555 0.557 9.212 2.9654 0.6455 1.8644 +65115TIP3 OH2 6951 10.028 6.170 10.867 -0.4001 1.2160 0.1364 +65115TIP3 H1 6952 9.965 6.239 10.886 -0.0877 1.7473 -0.6805 +65115TIP3 H2 6953 10.077 6.203 10.792 -0.8558 -0.2891 -0.8661 +65116TIP3 OH2 6954 2.556 11.687 14.472 -0.3403 0.1651 -0.1616 +65116TIP3 H1 6955 2.461 11.677 14.468 -0.3460 -1.5210 2.0223 +65116TIP3 H2 6956 2.575 11.697 14.565 1.6294 0.5030 -0.5542 +65117TIP3 OH2 6957 3.371 2.272 13.135 0.4444 0.1172 -0.1607 +65117TIP3 H1 6958 3.360 2.367 13.140 0.0297 -0.0026 2.2588 +65117TIP3 H2 6959 3.289 2.240 13.099 0.0437 0.5927 0.3120 +65118TIP3 OH2 6960 2.097 8.838 9.165 -0.3868 0.4123 0.3615 +65118TIP3 H1 6961 2.046 8.816 9.243 1.0795 -0.8466 1.0038 +65118TIP3 H2 6962 2.126 8.754 9.131 0.4901 1.0533 -0.5192 +65119TIP3 OH2 6963 3.975 10.040 10.408 0.5150 -0.5172 -0.0414 +65119TIP3 H1 6964 3.991 10.026 10.501 -0.5961 0.9477 0.4043 +65119TIP3 H2 6965 4.056 10.078 10.375 0.8701 -0.9218 0.3537 +65120TIP3 OH2 6966 5.506 3.363 8.506 0.2734 0.1850 0.2037 +65120TIP3 H1 6967 5.449 3.302 8.459 0.6905 0.3360 -0.5046 +65120TIP3 H2 6968 5.464 3.375 8.591 -0.3036 -0.3608 -0.0046 +65121TIP3 OH2 6969 9.585 6.053 10.989 0.3089 -0.0936 -0.0608 +65121TIP3 H1 6970 9.514 5.991 10.973 0.4976 -0.1964 -0.5344 +65121TIP3 H2 6971 9.577 6.117 10.919 -1.0699 1.5471 1.5234 +65122TIP3 OH2 6972 3.152 8.899 10.659 -0.5199 0.3966 0.1589 +65122TIP3 H1 6973 3.212 8.838 10.617 -1.1542 0.3024 -0.6452 +65122TIP3 H2 6974 3.136 8.861 10.745 0.9581 0.6927 0.5977 +65123TIP3 OH2 6975 11.502 7.318 9.695 -0.3338 -0.0421 -0.2296 +65123TIP3 H1 6976 11.572 7.382 9.678 -0.2593 0.4147 1.5657 +65123TIP3 H2 6977 11.530 7.239 9.649 0.0036 0.9298 -1.7837 +65124TIP3 OH2 6978 3.102 10.732 15.174 0.4319 -0.1182 -0.0933 +65124TIP3 H1 6979 3.007 10.729 15.178 0.4974 -2.1361 1.3491 +65124TIP3 H2 6980 3.122 10.710 15.083 -0.4730 -0.7811 -0.1494 +65125TIP3 OH2 6981 3.795 1.326 10.832 0.0564 0.7263 0.3134 +65125TIP3 H1 6982 3.745 1.407 10.835 1.1036 1.4428 -0.7725 +65125TIP3 H2 6983 3.887 1.353 10.840 0.7562 0.1012 -3.5435 +65126TIP3 OH2 6984 0.050 0.442 13.069 -0.7103 0.1194 0.2010 +65126TIP3 H1 6985 0.113 0.435 13.141 -0.5377 0.0125 0.0389 +65126TIP3 H2 6986 -0.020 0.498 13.104 -0.4017 0.4472 0.2928 +65127TIP3 OH2 6987 1.533 10.524 13.193 0.1666 -0.1886 -0.2266 +65127TIP3 H1 6988 1.520 10.584 13.120 1.8448 -0.1754 -0.5512 +65127TIP3 H2 6989 1.601 10.564 13.245 -0.0391 -0.8910 0.6005 +65128TIP3 OH2 6990 6.208 4.257 9.205 -0.5303 0.2976 -0.1044 +65128TIP3 H1 6991 6.280 4.308 9.242 -0.8578 1.5880 -1.1714 +65128TIP3 H2 6992 6.163 4.318 9.146 -1.9023 -0.7665 -0.2148 +65129TIP3 OH2 6993 7.274 2.910 11.394 0.3737 0.3464 0.5363 +65129TIP3 H1 6994 7.308 2.909 11.483 -1.6122 -1.8630 1.3986 +65129TIP3 H2 6995 7.313 2.832 11.353 0.4961 0.7961 -0.2282 +65130TIP3 OH2 6996 7.109 10.620 11.755 -0.2570 -0.4619 0.0152 +65130TIP3 H1 6997 7.043 10.582 11.696 1.8946 0.0494 -2.9342 +65130TIP3 H2 6998 7.158 10.545 11.787 0.0374 -0.6068 -0.7590 +65131TIP3 OH2 6999 1.914 8.692 10.353 -0.0092 0.0958 0.2360 +65131TIP3 H1 7000 1.938 8.603 10.381 0.2143 -0.1722 -0.7816 +65131TIP3 H2 7001 1.911 8.742 10.435 -0.3297 -0.8882 0.8518 +65132TIP3 OH2 7002 5.626 6.407 8.350 0.2935 0.2078 0.1200 +65132TIP3 H1 7003 5.599 6.358 8.272 0.9889 0.2226 -0.1296 +65132TIP3 H2 7004 5.597 6.353 8.423 -0.1682 0.0890 -0.1410 +65133TIP3 OH2 7005 4.632 6.215 11.355 0.3947 -0.1666 0.2588 +65133TIP3 H1 7006 4.651 6.284 11.292 1.3991 -0.3979 0.2818 +65133TIP3 H2 7007 4.665 6.135 11.314 -0.2352 -0.5394 0.4742 +65134TIP3 OH2 7008 7.169 6.531 9.419 0.1763 0.2530 0.5510 +65134TIP3 H1 7009 7.249 6.510 9.467 -1.2551 2.0945 4.0885 +65134TIP3 H2 7010 7.194 6.602 9.360 0.9079 1.9247 2.7616 +65135TIP3 OH2 7011 6.298 7.414 12.809 -0.2845 -0.6019 -0.0377 +65135TIP3 H1 7012 6.242 7.464 12.749 -0.0127 0.4281 0.5584 +65135TIP3 H2 7013 6.250 7.415 12.892 0.4125 -0.0890 0.3601 +65136TIP3 OH2 7014 10.650 8.456 13.606 -0.0825 -0.8205 -0.5458 +65136TIP3 H1 7015 10.625 8.428 13.694 0.4614 0.4058 0.0282 +65136TIP3 H2 7016 10.568 8.479 13.563 -0.4258 -2.1848 -0.6462 +65137TIP3 OH2 7017 10.275 10.315 8.428 0.0431 0.7664 -0.3179 +65137TIP3 H1 7018 10.325 10.238 8.454 1.6845 2.2187 1.1471 +65137TIP3 H2 7019 10.279 10.315 8.333 -0.2904 -1.0960 -0.3751 +65138TIP3 OH2 7020 11.617 10.808 9.063 0.3548 0.2294 0.4170 +65138TIP3 H1 7021 11.584 10.871 8.999 2.5957 1.1991 0.1289 +65138TIP3 H2 7022 11.581 10.724 9.035 0.7437 0.7322 -1.7493 +65139TIP3 OH2 7023 4.481 9.138 12.351 -0.4315 -0.5745 -0.0088 +65139TIP3 H1 7024 4.555 9.077 12.341 -0.5424 -0.6203 -0.5737 +65139TIP3 H2 7025 4.443 9.116 12.436 0.8048 0.1100 0.7534 +65140TIP3 OH2 7026 2.942 11.133 11.498 0.6476 0.0009 -0.3567 +65140TIP3 H1 7027 3.001 11.111 11.570 -0.1092 -0.3076 0.1875 +65140TIP3 H2 7028 2.993 11.190 11.441 0.2979 2.9844 2.0686 +65141TIP3 OH2 7029 4.905 10.516 14.729 -0.7396 -0.9439 0.0041 +65141TIP3 H1 7030 4.857 10.589 14.690 -0.0164 -0.4691 -0.0285 +65141TIP3 H2 7031 4.938 10.466 14.655 -0.0082 -0.4732 0.0043 +65142TIP3 OH2 7032 3.674 11.210 12.986 0.3571 0.0613 -0.5657 +65142TIP3 H1 7033 3.755 11.247 13.020 -0.2863 -0.4883 1.7591 +65142TIP3 H2 7034 3.604 11.261 13.028 -0.4982 -1.8415 0.4842 +65143TIP3 OH2 7035 3.770 5.395 12.846 0.3786 -0.1004 -0.3427 +65143TIP3 H1 7036 3.716 5.466 12.811 -0.9074 -1.5537 -1.4625 +65143TIP3 H2 7037 3.710 5.320 12.851 2.2400 -1.7709 -1.5512 +65144TIP3 OH2 7038 1.622 8.032 11.902 0.1773 -0.4648 0.2801 +65144TIP3 H1 7039 1.539 8.078 11.886 0.3082 -0.2308 0.2667 +65144TIP3 H2 7040 1.628 8.026 11.997 0.0826 -0.5998 0.2780 +65145TIP3 OH2 7041 10.290 10.456 10.441 -0.2922 0.2315 0.0485 +65145TIP3 H1 7042 10.256 10.453 10.531 -3.3547 3.6427 -0.7377 +65145TIP3 H2 7043 10.221 10.415 10.389 1.5033 -1.8049 -0.8336 +65146TIP3 OH2 7044 3.717 8.065 12.851 -0.8183 -0.1603 0.0604 +65146TIP3 H1 7045 3.717 7.986 12.904 1.0681 1.3401 2.4955 +65146TIP3 H2 7046 3.638 8.112 12.877 -1.4008 -0.7306 -0.6343 +65147TIP3 OH2 7047 10.035 3.762 13.982 -0.3287 -0.8337 0.0118 +65147TIP3 H1 7048 10.033 3.738 14.074 1.1270 -0.9424 0.0479 +65147TIP3 H2 7049 10.043 3.678 13.936 -0.1399 -0.7263 -0.1536 +65148TIP3 OH2 7050 1.320 6.774 13.246 -0.9926 0.0634 -0.1738 +65148TIP3 H1 7051 1.320 6.799 13.153 -0.2236 -0.3757 -0.3034 +65148TIP3 H2 7052 1.406 6.733 13.259 -0.8507 0.6725 0.8887 +65149TIP3 OH2 7053 4.973 2.996 13.578 0.4171 -0.0291 -0.5496 +65149TIP3 H1 7054 4.887 3.026 13.548 0.1457 -0.9178 -0.6759 +65149TIP3 H2 7055 4.988 2.915 13.530 1.1524 -0.0898 -0.2254 +65150TIP3 OH2 7056 0.269 8.808 11.846 -0.0843 -0.0039 0.0172 +65150TIP3 H1 7057 0.189 8.761 11.872 -0.6111 1.5120 1.3108 +65150TIP3 H2 7058 0.315 8.746 11.790 -2.2639 -0.8504 -0.9726 +65151TIP3 OH2 7059 8.684 1.320 8.540 -0.2048 0.1719 0.5797 +65151TIP3 H1 7060 8.604 1.326 8.592 -1.6641 0.9551 -1.6250 +65151TIP3 H2 7061 8.677 1.237 8.494 -0.7887 1.1110 -1.1192 +65152TIP3 OH2 7062 6.047 2.518 8.395 -0.3216 -0.5819 -0.5892 +65152TIP3 H1 7063 6.079 2.466 8.321 -0.4473 0.2973 -1.2784 +65152TIP3 H2 7064 5.963 2.553 8.365 0.6234 1.5757 -0.9232 +65153TIP3 OH2 7065 6.979 7.243 12.977 0.1766 0.4703 -0.1426 +65153TIP3 H1 7066 7.055 7.289 12.941 0.2879 -0.3195 -0.9631 +65153TIP3 H2 7067 6.912 7.251 12.909 1.1678 -3.1483 -1.7843 +65154TIP3 OH2 7068 4.193 10.740 10.536 -0.1742 -0.7064 -0.2338 +65154TIP3 H1 7069 4.242 10.701 10.463 -0.1935 0.6062 -0.9954 +65154TIP3 H2 7070 4.102 10.719 10.518 -0.0097 -2.2107 0.5875 +65155TIP3 OH2 7071 7.407 6.013 10.185 0.5442 0.1053 0.1031 +65155TIP3 H1 7072 7.347 6.036 10.256 1.2877 -0.3230 0.8791 +65155TIP3 H2 7073 7.356 6.029 10.105 0.6915 3.6050 0.5401 +65156TIP3 OH2 7074 7.513 8.490 11.661 0.2330 0.1594 0.5246 +65156TIP3 H1 7075 7.445 8.534 11.713 -0.5280 0.4297 -0.6381 +65156TIP3 H2 7076 7.587 8.550 11.663 -0.5637 1.2417 -0.4934 +65157TIP3 OH2 7077 1.202 4.757 10.398 -0.4935 0.0473 -0.4717 +65157TIP3 H1 7078 1.192 4.753 10.493 -0.1694 -0.5397 -0.4621 +65157TIP3 H2 7079 1.254 4.680 10.375 -0.4632 0.2504 -1.1117 +65158TIP3 OH2 7080 10.499 0.685 13.813 0.2466 -0.0333 -0.2656 +65158TIP3 H1 7081 10.545 0.614 13.860 1.0988 1.0347 0.5634 +65158TIP3 H2 7082 10.552 0.700 13.735 -0.6411 -1.1499 -1.1217 +65159TIP3 OH2 7083 8.100 4.717 8.562 0.2660 0.8281 -0.0997 +65159TIP3 H1 7084 8.175 4.658 8.550 -0.0544 -0.4657 3.0232 +65159TIP3 H2 7085 8.139 4.798 8.595 0.3971 -0.0665 2.1752 +65160TIP3 OH2 7086 5.874 5.336 8.096 -0.1838 0.0809 0.1488 +65160TIP3 H1 7087 5.807 5.324 8.164 -2.1886 0.7046 -1.5871 +65160TIP3 H2 7088 5.910 5.249 8.083 -1.1740 -0.4287 0.6508 +65161TIP3 OH2 7089 5.886 5.672 15.006 0.0657 0.0672 -0.8148 +65161TIP3 H1 7090 5.826 5.741 14.979 -2.0903 -1.1325 0.5961 +65161TIP3 H2 7091 5.829 5.599 15.031 2.1526 -1.3956 -0.0493 +65162TIP3 OH2 7092 7.251 5.291 13.369 0.3257 -0.0499 0.0979 +65162TIP3 H1 7093 7.331 5.343 13.375 0.8374 -0.8932 0.9894 +65162TIP3 H2 7094 7.227 5.274 13.460 -1.7612 1.4771 -0.1023 +65163TIP3 OH2 7095 4.269 1.160 11.527 0.6103 -0.3940 0.2574 +65163TIP3 H1 7096 4.267 1.091 11.593 2.3154 0.3237 1.1331 +65163TIP3 H2 7097 4.344 1.138 11.472 -0.2972 -0.5269 -0.9565 +65164TIP3 OH2 7098 6.015 5.798 12.153 -0.2740 -0.4088 -0.1865 +65164TIP3 H1 7099 5.938 5.797 12.097 1.4069 -0.2429 -2.6393 +65164TIP3 H2 7100 6.041 5.890 12.159 1.4210 -0.7108 -1.9572 +65165TIP3 OH2 7101 7.635 10.058 9.299 0.5076 -0.2288 0.0082 +65165TIP3 H1 7102 7.639 10.147 9.263 1.5650 -0.2006 0.1663 +65165TIP3 H2 7103 7.566 10.061 9.365 -0.2635 0.1697 -0.8084 +65166TIP3 OH2 7104 8.360 11.232 11.884 -0.5839 0.2026 -0.0893 +65166TIP3 H1 7105 8.444 11.229 11.836 -0.6478 -3.2639 -0.2732 +65166TIP3 H2 7106 8.340 11.140 11.902 -2.7616 1.1051 2.8656 +65167TIP3 OH2 7107 3.382 5.594 14.566 0.0127 0.1344 0.0444 +65167TIP3 H1 7108 3.447 5.572 14.499 0.9120 1.4674 0.4524 +65167TIP3 H2 7109 3.422 5.566 14.648 0.7344 2.2100 0.4570 +65168TIP3 OH2 7110 7.513 6.109 14.558 -0.1504 0.0898 -0.1962 +65168TIP3 H1 7111 7.439 6.164 14.529 0.6954 1.9551 0.9815 +65168TIP3 H2 7112 7.508 6.112 14.653 2.0012 1.1212 -0.0616 +65169TIP3 OH2 7113 2.688 9.743 16.414 0.5132 -0.3030 0.2183 +65169TIP3 H1 7114 2.775 9.710 16.393 0.9092 0.7753 0.0832 +65169TIP3 H2 7115 2.696 9.776 16.504 0.3093 -0.0146 0.1348 +65170TIP3 OH2 7116 1.227 3.293 14.187 0.1200 0.6428 -0.0395 +65170TIP3 H1 7117 1.307 3.327 14.148 0.5757 -0.0712 0.2541 +65170TIP3 H2 7118 1.163 3.364 14.176 0.6256 0.9963 -0.7914 +65171TIP3 OH2 7119 9.772 4.303 9.650 0.3768 -0.0020 -0.4422 +65171TIP3 H1 7120 9.839 4.273 9.712 1.2465 -0.3584 -1.5250 +65171TIP3 H2 7121 9.703 4.237 9.656 1.7566 -1.6909 -1.9525 +65172TIP3 OH2 7122 9.225 10.198 9.012 -0.6165 0.1236 0.5203 +65172TIP3 H1 7123 9.148 10.219 8.960 -0.8595 -1.1514 0.3506 +65172TIP3 H2 7124 9.298 10.207 8.950 -0.9461 -1.8697 -0.2365 +65173TIP3 OH2 7125 7.776 10.989 12.823 -0.2393 -0.4150 0.6464 +65173TIP3 H1 7126 7.806 11.040 12.898 -1.9647 0.7456 0.6015 +65173TIP3 H2 7127 7.693 10.951 12.850 -0.6694 -0.3489 -0.5019 +65174TIP3 OH2 7128 3.584 7.741 11.375 0.6396 -0.1167 0.1195 +65174TIP3 H1 7129 3.627 7.706 11.297 -0.9353 -0.2152 -0.7460 +65174TIP3 H2 7130 3.534 7.816 11.343 -1.9888 -1.6032 0.5226 +65175TIP3 OH2 7131 5.159 5.916 10.050 0.3092 -0.4375 -0.1302 +65175TIP3 H1 7132 5.106 5.839 10.030 1.0109 -0.6200 -1.4068 +65175TIP3 H2 7133 5.150 5.927 10.145 -1.3568 -0.9198 -0.1898 +65176TIP3 OH2 7134 8.661 7.648 8.166 -0.2083 0.8758 0.4730 +65176TIP3 H1 7135 8.630 7.567 8.125 1.1132 -0.0735 1.2722 +65176TIP3 H2 7136 8.656 7.713 8.096 -0.2264 -0.1641 -0.5295 +65177TIP3 OH2 7137 5.188 4.822 11.654 0.2132 0.2593 0.0793 +65177TIP3 H1 7138 5.110 4.820 11.710 0.0501 -1.3329 -0.1441 +65177TIP3 H2 7139 5.261 4.834 11.714 0.1151 -2.2663 0.8015 +65178TIP3 OH2 7140 0.766 1.761 12.113 -0.4038 0.3672 -0.5001 +65178TIP3 H1 7141 0.751 1.666 12.107 0.8001 0.0762 0.7905 +65178TIP3 H2 7142 0.691 1.799 12.067 -1.2238 -1.1868 -0.5256 +65179TIP3 OH2 7143 0.505 7.085 9.147 -0.3328 0.3393 0.5280 +65179TIP3 H1 7144 0.429 7.135 9.116 -1.9649 -1.6428 1.1108 +65179TIP3 H2 7145 0.480 6.994 9.134 1.1120 -0.4246 2.6365 +65180TIP3 OH2 7146 6.803 2.026 8.363 -0.3003 -0.2991 0.2561 +65180TIP3 H1 7147 6.861 1.949 8.363 -0.3900 -0.3673 0.5181 +65180TIP3 H2 7148 6.739 2.007 8.294 -0.0972 -0.2857 0.0594 +65181TIP3 OH2 7149 9.336 9.407 10.613 -0.2035 -0.4637 -0.5955 +65181TIP3 H1 7150 9.394 9.367 10.678 1.1521 0.7486 -0.9945 +65181TIP3 H2 7151 9.383 9.485 10.585 -1.8609 0.3277 -1.2873 +65182TIP3 OH2 7152 0.969 10.228 15.003 0.0800 0.3376 0.1059 +65182TIP3 H1 7153 0.903 10.159 15.001 0.7738 -0.4111 1.4258 +65182TIP3 H2 7154 0.963 10.270 14.917 -1.2674 -0.4906 -0.2340 +65183TIP3 OH2 7155 0.394 10.362 8.451 0.3484 0.1842 -0.1672 +65183TIP3 H1 7156 0.442 10.345 8.370 -0.9511 0.7775 -1.1018 +65183TIP3 H2 7157 0.356 10.449 8.438 -0.8445 -0.2069 0.5880 +65184TIP3 OH2 7158 8.780 10.927 14.317 -0.8019 -0.3102 0.0372 +65184TIP3 H1 7159 8.762 10.873 14.240 -0.4574 -0.3010 -0.0526 +65184TIP3 H2 7160 8.840 10.994 14.286 1.5869 -1.9113 0.8694 +65185TIP3 OH2 7161 1.488 11.199 14.418 -0.1260 0.0613 0.0643 +65185TIP3 H1 7162 1.580 11.173 14.421 0.0213 0.6525 1.0155 +65185TIP3 H2 7163 1.484 11.282 14.466 -0.9854 0.5842 -0.8815 +65186TIP3 OH2 7164 10.645 7.584 9.287 0.6493 0.1307 -0.5552 +65186TIP3 H1 7165 10.687 7.536 9.215 -0.7686 -1.2619 -0.5202 +65186TIP3 H2 7166 10.595 7.653 9.243 0.5906 -0.0853 -0.8308 +65187TIP3 OH2 7167 5.351 3.364 12.648 0.1055 0.0078 0.2493 +65187TIP3 H1 7168 5.299 3.406 12.716 -0.4626 2.8201 -1.7586 +65187TIP3 H2 7169 5.441 3.390 12.667 -0.2469 2.4592 -1.0278 +65188TIP3 OH2 7170 8.700 6.536 15.804 -0.1145 0.4455 0.6086 +65188TIP3 H1 7171 8.715 6.628 15.780 -1.2774 0.6557 0.6025 +65188TIP3 H2 7172 8.787 6.496 15.804 0.1133 0.6612 -3.0013 +65189TIP3 OH2 7173 0.616 5.042 14.634 -0.7221 0.3505 -0.2682 +65189TIP3 H1 7174 0.528 5.060 14.602 -0.9135 -1.9076 -1.1539 +65189TIP3 H2 7175 0.621 4.947 14.639 1.0114 0.4727 1.7192 +65190TIP3 OH2 7176 0.269 3.950 13.168 -0.5425 -0.5238 0.6460 +65190TIP3 H1 7177 0.244 3.933 13.259 -1.8893 -2.1272 0.0362 +65190TIP3 H2 7178 0.314 3.870 13.141 2.4604 1.0092 0.6839 +65191TIP3 OH2 7179 9.268 5.318 8.198 -0.4125 -0.0074 -0.4127 +65191TIP3 H1 7180 9.337 5.296 8.135 -1.5533 -1.3967 -1.2272 +65191TIP3 H2 7181 9.188 5.284 8.159 -1.3081 0.0295 1.3238 +65192TIP3 OH2 7182 2.604 0.511 14.616 -0.1121 -0.2302 -0.8343 +65192TIP3 H1 7183 2.532 0.551 14.665 -1.1193 -2.5228 -0.2739 +65192TIP3 H2 7184 2.668 0.581 14.606 -1.6384 1.4212 0.2239 +65193TIP3 OH2 7185 7.922 4.999 13.931 0.2370 0.0452 -0.2965 +65193TIP3 H1 7186 7.986 4.953 13.876 0.0086 1.7424 -2.0775 +65193TIP3 H2 7187 7.894 5.073 13.878 -1.1194 0.9397 1.5774 +65194TIP3 OH2 7188 4.068 6.670 9.413 0.3012 -0.2190 -0.2842 +65194TIP3 H1 7189 4.114 6.730 9.354 -1.2277 2.1774 0.8055 +65194TIP3 H2 7190 3.975 6.686 9.394 -0.1693 -0.9309 1.2976 +65195TIP3 OH2 7191 9.484 4.334 10.002 -0.0703 0.4518 0.5760 +65195TIP3 H1 7192 9.403 4.382 9.984 -0.4789 -0.6596 -0.7874 +65195TIP3 H2 7193 9.456 4.252 10.042 0.4060 0.2533 0.5203 +65196TIP3 OH2 7194 0.544 7.302 8.136 -0.0571 0.0569 -0.0133 +65196TIP3 H1 7195 0.563 7.249 8.059 -0.5268 0.2048 -0.2338 +65196TIP3 H2 7196 0.552 7.393 8.106 -0.7318 0.1177 -0.0150 +65197TIP3 OH2 7197 4.999 7.190 8.298 0.4260 0.7843 -0.4592 +65197TIP3 H1 7198 4.935 7.256 8.272 1.5150 1.2096 -2.3002 +65197TIP3 H2 7199 5.076 7.240 8.324 1.1406 0.2805 -1.5212 +65198TIP3 OH2 7200 1.347 4.279 12.783 0.5024 0.0250 -0.0968 +65198TIP3 H1 7201 1.327 4.345 12.850 1.6555 1.6544 -1.2941 +65198TIP3 H2 7202 1.413 4.320 12.727 1.0148 -2.0355 -1.1065 +65199TIP3 OH2 7203 9.035 0.536 8.938 0.4391 0.3197 0.3683 +65199TIP3 H1 7204 9.075 0.602 8.881 0.2839 0.2207 0.1426 +65199TIP3 H2 7205 9.034 0.456 8.885 1.6013 -0.1447 1.0123 +65200TIP3 OH2 7206 9.061 10.978 10.008 0.2237 0.4197 -0.3853 +65200TIP3 H1 7207 9.046 10.891 9.973 1.5557 0.2177 -0.5142 +65200TIP3 H2 7208 9.034 11.038 9.939 -0.7040 0.1251 -0.2911 +65201TIP3 OH2 7209 11.162 5.710 8.700 0.5994 0.7038 -0.0241 +65201TIP3 H1 7210 11.214 5.710 8.780 0.7622 0.4936 -0.1280 +65201TIP3 H2 7211 11.210 5.652 8.640 0.4236 0.7741 -0.2363 +65202TIP3 OH2 7212 2.381 10.896 8.720 -0.2245 0.2896 0.6895 +65202TIP3 H1 7213 2.475 10.907 8.711 -0.4408 1.6054 -0.2452 +65202TIP3 H2 7214 2.369 10.802 8.736 1.2958 0.2767 1.9620 +65203TIP3 OH2 7215 2.575 2.856 13.605 0.3527 0.6178 0.3574 +65203TIP3 H1 7216 2.572 2.902 13.521 -0.6635 0.0929 0.0861 +65203TIP3 H2 7217 2.647 2.897 13.652 0.9635 0.9070 -0.7793 +65204TIP3 OH2 7218 9.963 8.851 13.045 -0.1110 0.4516 0.0552 +65204TIP3 H1 7219 9.933 8.941 13.045 -0.6745 0.2672 0.0146 +65204TIP3 H2 7220 9.900 8.804 13.101 -0.3355 -0.0765 -0.6262 +65205TIP3 OH2 7221 0.586 3.079 13.732 0.1867 -0.1997 0.5314 +65205TIP3 H1 7222 0.566 3.014 13.665 1.4411 2.1390 -2.3183 +65205TIP3 H2 7223 0.501 3.108 13.764 -0.5466 -0.0671 -1.4278 +65206TIP3 OH2 7224 8.586 8.357 8.224 -0.2020 -0.3095 0.3860 +65206TIP3 H1 7225 8.583 8.262 8.234 1.9846 -0.4406 0.1108 +65206TIP3 H2 7226 8.679 8.379 8.228 -0.7182 1.9518 1.4717 +65207TIP3 OH2 7227 4.849 1.214 14.103 -0.6993 0.7252 0.1276 +65207TIP3 H1 7228 4.857 1.309 14.111 -1.2537 1.0569 -2.2565 +65207TIP3 H2 7229 4.784 1.202 14.034 -1.8149 -1.4398 1.4598 +65208TIP3 OH2 7230 2.246 7.667 13.198 0.1315 0.0629 -0.2162 +65208TIP3 H1 7231 2.167 7.703 13.160 -0.3408 0.2121 0.8673 +65208TIP3 H2 7232 2.243 7.694 13.290 3.2326 3.2103 -0.8378 +65209TIP3 OH2 7233 4.805 11.363 14.391 -0.0352 0.1990 -0.0798 +65209TIP3 H1 7234 4.784 11.387 14.301 0.4847 0.8559 -0.0265 +65209TIP3 H2 7235 4.779 11.271 14.397 -1.6144 0.5989 -0.4091 +65210TIP3 OH2 7236 10.124 10.362 13.875 0.8411 0.2437 0.1260 +65210TIP3 H1 7237 10.143 10.404 13.792 -0.6822 -1.0565 -0.9497 +65210TIP3 H2 7238 10.087 10.431 13.930 -2.1537 0.3297 -1.7736 +65211TIP3 OH2 7239 11.378 3.873 10.468 -0.0914 0.6199 -0.0078 +65211TIP3 H1 7240 11.460 3.887 10.421 0.1266 -0.2536 0.0984 +65211TIP3 H2 7241 11.341 3.795 10.428 -0.7108 0.8112 0.1785 +65212TIP3 OH2 7242 10.532 7.632 14.528 -0.0968 -0.3819 -0.0950 +65212TIP3 H1 7243 10.565 7.668 14.446 -0.2896 -1.1259 -0.5072 +65212TIP3 H2 7244 10.468 7.696 14.559 -0.2118 -0.2231 -0.6569 +65213TIP3 OH2 7245 3.533 2.688 8.881 0.4363 -0.2167 0.7132 +65213TIP3 H1 7246 3.511 2.664 8.791 0.0175 -1.8717 1.2170 +65213TIP3 H2 7247 3.618 2.732 8.874 0.1387 0.2093 -0.5337 +65214TIP3 OH2 7248 5.100 3.964 15.033 -0.2817 -0.3231 -0.9117 +65214TIP3 H1 7249 5.036 3.946 15.102 0.5084 -1.4009 -0.4260 +65214TIP3 H2 7250 5.077 3.903 14.963 0.3076 -0.8460 -0.6599 +65215TIP3 OH2 7251 6.529 6.436 12.683 0.2567 -0.0797 0.4832 +65215TIP3 H1 7252 6.439 6.446 12.651 -0.0517 -2.5878 0.3033 +65215TIP3 H2 7253 6.582 6.487 12.623 -0.8731 -0.1658 -0.6447 +65216TIP3 OH2 7254 8.826 6.637 11.345 -0.3267 0.2289 0.1762 +65216TIP3 H1 7255 8.910 6.626 11.390 0.4054 0.4336 -1.0744 +65216TIP3 H2 7256 8.760 6.624 11.413 0.7002 -0.7317 1.0320 +65217TIP3 OH2 7257 5.316 2.035 8.168 -0.6545 0.4545 0.0408 +65217TIP3 H1 7258 5.407 2.037 8.137 -0.7037 0.7271 -0.0923 +65217TIP3 H2 7259 5.319 2.076 8.254 -0.9373 2.2207 -0.7491 +65218TIP3 OH2 7260 9.307 4.115 11.456 -0.4326 0.2255 0.2611 +65218TIP3 H1 7261 9.325 4.194 11.404 1.1605 0.5043 1.1646 +65218TIP3 H2 7262 9.336 4.043 11.400 -0.8654 0.3522 -0.1355 +65219TIP3 OH2 7263 5.201 7.281 12.342 -0.1431 0.9573 -0.0740 +65219TIP3 H1 7264 5.205 7.186 12.351 -0.5550 0.8844 -0.5606 +65219TIP3 H2 7265 5.271 7.314 12.398 0.2296 0.3521 -0.1778 +65220TIP3 OH2 7266 4.230 11.371 10.265 -0.1901 0.5992 -0.7116 +65220TIP3 H1 7267 4.280 11.447 10.295 1.0585 -0.5380 0.1826 +65220TIP3 H2 7268 4.138 11.399 10.269 0.2911 2.5521 -1.8697 +65221TIP3 OH2 7269 10.242 2.255 8.724 -0.1274 0.3568 0.1073 +65221TIP3 H1 7270 10.300 2.189 8.761 -2.2284 -1.3367 0.5831 +65221TIP3 H2 7271 10.299 2.312 8.673 1.8702 -1.4465 0.2060 +65222TIP3 OH2 7272 7.592 9.263 12.369 -0.1019 0.0743 1.1718 +65222TIP3 H1 7273 7.499 9.280 12.382 0.2153 1.3289 2.0500 +65222TIP3 H2 7274 7.624 9.342 12.324 0.2326 -1.0832 -0.7078 +65223TIP3 OH2 7275 7.522 9.953 12.317 0.0877 -0.3979 -0.4276 +65223TIP3 H1 7276 7.511 10.008 12.240 2.4195 -0.7138 -1.0729 +65223TIP3 H2 7277 7.440 9.903 12.324 -1.5023 2.0387 -0.6617 +65224TIP3 OH2 7278 7.400 9.727 10.399 -0.2299 -0.6360 0.1589 +65224TIP3 H1 7279 7.424 9.817 10.379 -0.0491 -1.1625 -2.3233 +65224TIP3 H2 7280 7.461 9.700 10.468 0.2762 0.8447 0.3171 +65225TIP3 OH2 7281 1.583 7.169 8.049 0.1293 0.0069 0.8698 +65225TIP3 H1 7282 1.638 7.101 8.087 -0.7298 -0.8048 0.7041 +65225TIP3 H2 7283 1.616 7.180 7.959 -0.9606 -1.6350 0.2272 +65226TIP3 OH2 7284 8.860 11.303 9.514 -0.4623 0.0743 -0.2756 +65226TIP3 H1 7285 8.851 11.308 9.419 2.7374 -0.3053 -0.7169 +65226TIP3 H2 7286 8.948 11.335 9.531 -1.2045 0.8061 2.6825 +65227TIP3 OH2 7287 7.183 0.352 13.254 -0.2046 -0.1399 -0.0039 +65227TIP3 H1 7288 7.160 0.435 13.213 0.5574 -0.3083 -0.7964 +65227TIP3 H2 7289 7.100 0.303 13.257 -0.6234 0.5634 0.3138 +65228TIP3 OH2 7290 4.380 5.133 14.206 0.2319 0.6500 -0.1558 +65228TIP3 H1 7291 4.465 5.176 14.204 0.7446 -0.2050 1.6596 +65228TIP3 H2 7292 4.341 5.160 14.289 -0.5540 -0.3081 -0.1977 +65229TIP3 OH2 7293 7.357 9.086 9.577 0.1806 0.2481 -0.4442 +65229TIP3 H1 7294 7.300 9.147 9.531 0.4355 -0.4955 -1.7943 +65229TIP3 H2 7295 7.312 9.002 9.572 -0.2480 0.3134 1.5404 +65230TIP3 OH2 7296 7.109 2.515 10.051 0.0630 -0.3885 0.2280 +65230TIP3 H1 7297 7.098 2.590 10.110 0.6782 0.3421 -0.5565 +65230TIP3 H2 7298 7.202 2.516 10.028 -0.1883 -0.5797 -0.8440 +65231TIP3 OH2 7299 8.585 3.467 9.829 -0.4057 -0.6843 0.7521 +65231TIP3 H1 7300 8.629 3.398 9.877 -0.8259 -0.0078 2.1454 +65231TIP3 H2 7301 8.550 3.525 9.896 0.4104 1.2015 -0.3552 +65232TIP3 OH2 7302 2.415 8.033 11.053 -0.1279 0.2956 0.1132 +65232TIP3 H1 7303 2.446 7.963 11.110 -1.6753 0.3382 1.0546 +65232TIP3 H2 7304 2.450 8.114 11.092 1.8223 0.1094 -1.0839 +65233TIP3 OH2 7305 10.871 8.378 14.511 -0.5275 0.3564 -0.0045 +65233TIP3 H1 7306 10.913 8.460 14.486 -0.1201 0.4210 0.8627 +65233TIP3 H2 7307 10.790 8.376 14.459 0.1853 0.5691 -1.1497 +65234TIP3 OH2 7308 11.417 9.455 14.737 0.1573 -0.6161 -0.1629 +65234TIP3 H1 7309 11.355 9.474 14.807 0.1102 -2.8605 0.4777 +65234TIP3 H2 7310 11.374 9.486 14.657 0.4842 2.5908 0.7470 +65235TIP3 OH2 7311 7.314 4.315 15.014 0.4333 -0.2339 0.1469 +65235TIP3 H1 7312 7.389 4.348 15.064 0.1631 -0.0497 0.4344 +65235TIP3 H2 7313 7.317 4.362 14.932 0.1989 0.3156 0.4526 +65236TIP3 OH2 7314 5.077 7.638 15.265 0.4587 -0.1289 0.4285 +65236TIP3 H1 7315 5.142 7.599 15.207 1.4813 2.0024 0.0379 +65236TIP3 H2 7316 5.093 7.597 15.350 0.3655 -1.7151 -0.2820 +65237TIP3 OH2 7317 0.683 1.974 7.984 0.0633 -0.5523 0.5258 +65237TIP3 H1 7318 0.669 1.882 8.006 1.4776 -0.5655 1.5572 +65237TIP3 H2 7319 0.758 1.973 7.924 -1.0318 -0.1770 -0.8952 +65238TIP3 OH2 7320 5.793 7.529 11.440 0.1188 -0.1842 -0.2698 +65238TIP3 H1 7321 5.730 7.466 11.406 2.2378 -1.5092 -1.8860 +65238TIP3 H2 7322 5.739 7.590 11.491 -2.2259 -2.2453 -0.0862 +65239TIP3 OH2 7323 3.879 2.310 8.342 0.6999 -0.4121 -0.2338 +65239TIP3 H1 7324 3.853 2.361 8.266 -2.7127 0.7334 1.5035 +65239TIP3 H2 7325 3.966 2.343 8.365 0.4542 1.4471 -1.7798 +65240TIP3 OH2 7326 10.603 6.906 13.078 0.0131 0.2082 0.5242 +65240TIP3 H1 7327 10.593 6.811 13.075 1.0276 0.1075 -0.4734 +65240TIP3 H2 7328 10.558 6.938 13.000 -3.1105 0.8995 2.4312 +65241TIP3 OH2 7329 7.659 5.241 13.679 0.3585 -0.0459 -0.6398 +65241TIP3 H1 7330 7.690 5.153 13.657 -0.5366 -0.1843 -1.4327 +65241TIP3 H2 7331 7.572 5.247 13.638 0.0880 0.9423 0.0276 +65242TIP3 OH2 7332 10.577 9.739 15.221 0.0615 0.4389 0.0482 +65242TIP3 H1 7333 10.573 9.687 15.301 -1.1424 0.7538 0.2117 +65242TIP3 H2 7334 10.669 9.761 15.212 0.3816 -0.5102 0.7514 +65243TIP3 OH2 7335 8.997 1.307 11.580 -0.4053 -0.4031 -0.7005 +65243TIP3 H1 7336 8.921 1.358 11.608 0.6629 1.1295 -0.4329 +65243TIP3 H2 7337 9.038 1.279 11.662 0.4331 0.5588 -0.7635 +65244TIP3 OH2 7338 2.714 2.691 10.884 -0.3023 -0.1220 -0.0843 +65244TIP3 H1 7339 2.633 2.642 10.897 1.6638 -4.3268 -1.8020 +65244TIP3 H2 7340 2.763 2.679 10.965 0.1369 -0.9321 -0.4651 +65245TIP3 OH2 7341 5.574 8.640 12.705 -0.1947 0.1553 -0.8336 +65245TIP3 H1 7342 5.622 8.558 12.716 0.3513 0.5970 0.2550 +65245TIP3 H2 7343 5.482 8.613 12.695 -0.2328 -0.5620 1.0374 +65246TIP3 OH2 7344 10.205 3.818 9.076 0.0445 -0.3732 -0.3058 +65246TIP3 H1 7345 10.300 3.830 9.081 0.0602 0.1884 -1.5852 +65246TIP3 H2 7346 10.194 3.739 9.022 -0.2191 -0.1909 -0.5169 +65247TIP3 OH2 7347 5.026 10.127 11.066 0.0524 0.0550 -0.0438 +65247TIP3 H1 7348 5.020 10.049 11.121 2.8007 -0.1097 0.1284 +65247TIP3 H2 7349 5.049 10.095 10.979 -0.6815 0.5608 -0.4340 +65248TIP3 OH2 7350 11.063 4.938 8.579 -0.4446 0.1449 -0.4231 +65248TIP3 H1 7351 11.089 4.849 8.602 -1.9117 -0.6567 -1.7173 +65248TIP3 H2 7352 11.057 4.984 8.663 -0.0727 -1.0751 0.2862 +65249TIP3 OH2 7353 5.209 2.386 15.234 0.0249 0.2634 0.2268 +65249TIP3 H1 7354 5.138 2.434 15.276 -2.5076 -2.0483 -1.0898 +65249TIP3 H2 7355 5.232 2.317 15.297 -1.1926 -0.9270 -0.5737 +65250TIP3 OH2 7356 2.366 4.868 14.002 -0.3376 -0.4719 -0.1070 +65250TIP3 H1 7357 2.366 4.773 13.993 -0.0089 -0.4073 -0.8751 +65250TIP3 H2 7358 2.457 4.890 14.022 -0.2479 -0.2566 -0.7328 +65251TIP3 OH2 7359 10.268 6.832 7.631 0.1717 -0.8829 0.2749 +65251TIP3 H1 7360 10.230 6.746 7.612 0.0985 -0.8996 0.4983 +65251TIP3 H2 7361 10.351 6.833 7.584 -0.3392 -0.6522 -0.6481 +65252TIP3 OH2 7362 10.854 6.594 12.450 -0.7106 0.5606 -0.2371 +65252TIP3 H1 7363 10.829 6.656 12.381 -0.6992 -0.2266 -0.9659 +65252TIP3 H2 7364 10.791 6.609 12.520 -1.4425 0.5737 -0.8938 +65253TIP3 OH2 7365 9.791 1.859 8.725 0.3965 0.0502 -0.1740 +65253TIP3 H1 7366 9.882 1.831 8.737 0.4268 -1.8962 -3.5856 +65253TIP3 H2 7367 9.797 1.936 8.669 -0.0780 0.4298 0.2801 +65254TIP3 OH2 7368 3.034 7.863 10.883 -0.3965 0.5826 -0.3342 +65254TIP3 H1 7369 3.026 7.813 10.964 -2.4521 1.8484 0.3074 +65254TIP3 H2 7370 3.017 7.799 10.814 0.8766 -0.3946 0.2037 +65255TIP3 OH2 7371 7.390 6.656 11.904 -0.0286 -0.7002 0.2610 +65255TIP3 H1 7372 7.371 6.588 11.839 -0.3467 1.5772 -2.2070 +65255TIP3 H2 7373 7.413 6.733 11.852 0.4834 1.0797 2.9084 +65256TIP3 OH2 7374 4.570 1.582 11.039 0.4807 -0.0910 -0.4327 +65256TIP3 H1 7375 4.625 1.505 11.024 1.5336 0.4328 0.6154 +65256TIP3 H2 7376 4.626 1.642 11.089 -1.0374 0.4677 0.6522 +65257TIP3 OH2 7377 7.482 11.355 13.930 0.3998 0.3064 0.5241 +65257TIP3 H1 7378 7.416 11.319 13.989 0.6242 1.3548 1.4756 +65257TIP3 H2 7379 7.433 11.383 13.853 0.2491 -2.0859 -0.3087 +65258TIP3 OH2 7380 8.957 10.732 13.009 0.1988 0.0478 -0.3494 +65258TIP3 H1 7381 9.001 10.713 12.927 1.5474 -0.1144 0.3868 +65258TIP3 H2 7382 8.868 10.697 12.998 1.1545 -2.3981 -0.7543 +65259TIP3 OH2 7383 0.957 9.942 9.593 0.5005 -0.0758 0.3370 +65259TIP3 H1 7384 0.993 9.873 9.538 -0.4078 1.0073 -1.7023 +65259TIP3 H2 7385 0.862 9.925 9.594 0.4992 -0.1211 1.6665 +65260TIP3 OH2 7386 4.026 8.672 11.317 -0.0287 0.5969 0.3151 +65260TIP3 H1 7387 4.036 8.691 11.410 -0.7080 0.9057 0.3353 +65260TIP3 H2 7388 3.970 8.742 11.284 3.1917 2.7326 -1.1633 +65261TIP3 OH2 7389 9.700 8.700 10.453 0.1707 0.5103 0.7185 +65261TIP3 H1 7390 9.636 8.755 10.499 0.3822 1.3098 0.0754 +65261TIP3 H2 7391 9.753 8.762 10.403 1.2802 -0.1668 1.0229 +65262TIP3 OH2 7392 3.804 7.982 14.749 0.5290 0.2432 -0.3207 +65262TIP3 H1 7393 3.894 7.985 14.717 0.4483 0.0310 -0.5703 +65262TIP3 H2 7394 3.775 7.893 14.730 -0.0886 0.6253 -1.2126 +65263TIP3 OH2 7395 5.638 11.674 20.215 -0.0171 0.2447 -0.6952 +65263TIP3 H1 7396 5.674 11.593 20.249 -0.3581 -0.2077 -1.3977 +65263TIP3 H2 7397 5.611 11.723 20.293 -0.3605 -0.5763 -0.2952 +65264TIP3 OH2 7398 6.735 10.123 11.638 -0.3977 0.0139 -0.4067 +65264TIP3 H1 7399 6.789 10.047 11.661 -0.2617 0.2851 0.1899 +65264TIP3 H2 7400 6.659 10.085 11.593 -0.9337 -0.6155 0.9592 +65265TIP3 OH2 7401 9.935 8.893 10.749 0.1335 -0.5299 0.3876 +65265TIP3 H1 7402 9.864 8.958 10.749 -1.3651 -2.0804 -0.0056 +65265TIP3 H2 7403 9.967 8.893 10.839 0.8316 1.3869 0.1839 +65266TIP3 OH2 7404 3.474 6.201 5.942 0.5072 0.6238 -0.1944 +65266TIP3 H1 7405 3.529 6.195 5.864 -1.4971 -2.0914 -1.5383 +65266TIP3 H2 7406 3.498 6.124 5.994 -0.1990 0.8368 0.4573 +65267TIP3 OH2 7407 1.497 7.795 13.717 0.0151 0.1961 -0.1051 +65267TIP3 H1 7408 1.522 7.760 13.803 -1.7551 -0.4362 0.1795 +65267TIP3 H2 7409 1.417 7.844 13.733 -0.5288 -0.2022 -1.4378 +65268TIP3 OH2 7410 6.274 4.024 15.329 0.4471 -0.2601 -0.1552 +65268TIP3 H1 7411 6.224 4.028 15.411 0.3917 -0.2210 -0.1909 +65268TIP3 H2 7412 6.221 4.071 15.266 -0.5956 -2.1589 -0.7802 +65269TIP3 OH2 7413 6.731 0.115 16.537 0.4756 0.0394 -0.1952 +65269TIP3 H1 7414 6.800 0.172 16.502 -0.9453 1.4661 -0.8171 +65269TIP3 H2 7415 6.730 0.040 16.478 0.5910 0.6766 -1.0393 +65270TIP3 OH2 7416 3.976 6.477 11.300 0.1015 -0.0532 -0.0593 +65270TIP3 H1 7417 3.991 6.500 11.208 0.5055 -1.3046 -0.3279 +65270TIP3 H2 7418 4.062 6.486 11.341 0.1299 -0.4346 -0.0293 +65271TIP3 OH2 7419 5.981 11.514 8.172 0.2100 -0.1774 -0.3904 +65271TIP3 H1 7420 5.949 11.471 8.093 -1.8819 -0.0926 0.3482 +65271TIP3 H2 7421 5.969 11.608 8.154 2.7059 0.0781 -1.1408 +65272TIP3 OH2 7422 3.341 9.753 7.710 -0.3883 0.3085 -0.0937 +65272TIP3 H1 7423 3.392 9.791 7.639 -0.5308 1.2916 0.3248 +65272TIP3 H2 7424 3.257 9.799 7.707 -0.0117 1.1351 1.3915 +65273TIP3 OH2 7425 7.596 3.247 8.981 0.4056 0.0912 0.1625 +65273TIP3 H1 7426 7.527 3.277 8.922 -0.0507 0.5351 0.9042 +65273TIP3 H2 7427 7.568 3.160 9.009 -0.1119 0.4574 0.8279 +65274TIP3 OH2 7428 11.444 6.057 11.900 -0.5290 0.0418 -0.3549 +65274TIP3 H1 7429 11.382 6.130 11.900 -0.9148 -0.2748 -0.9724 +65274TIP3 H2 7430 11.437 6.020 11.812 -0.2425 -0.6606 -0.0884 +65275TIP3 OH2 7431 1.804 6.598 9.208 0.0461 -0.2180 0.3295 +65275TIP3 H1 7432 1.882 6.607 9.153 -0.2275 0.3526 0.0259 +65275TIP3 H2 7433 1.794 6.504 9.221 -0.0973 -0.3886 -0.9028 +65276TIP3 OH2 7434 6.468 3.153 14.354 -0.1630 -0.1962 -0.0162 +65276TIP3 H1 7435 6.506 3.230 14.396 2.0691 -0.2598 -1.7566 +65276TIP3 H2 7436 6.402 3.188 14.295 -2.2179 -0.0100 2.2097 +65277TIP3 OH2 7437 5.348 1.796 12.330 0.6527 -0.2507 0.2255 +65277TIP3 H1 7438 5.360 1.828 12.241 -4.3659 2.2545 0.1125 +65277TIP3 H2 7439 5.267 1.745 12.327 -0.3078 0.8071 3.4438 +65278TIP3 OH2 7440 7.676 3.077 12.293 -0.2921 0.0301 0.4301 +65278TIP3 H1 7441 7.697 3.170 12.303 -1.8168 0.4425 0.1525 +65278TIP3 H2 7442 7.711 3.053 12.208 0.4571 0.2416 0.6754 +65279TIP3 OH2 7443 6.806 0.602 8.627 0.6498 -0.0881 0.1451 +65279TIP3 H1 7444 6.894 0.580 8.659 0.6661 1.2635 1.1394 +65279TIP3 H2 7445 6.768 0.656 8.696 -1.2106 -1.1102 -0.0080 +65280TIP3 OH2 7446 10.341 11.009 14.381 0.3878 -0.4413 0.3905 +65280TIP3 H1 7447 10.423 11.055 14.398 0.1220 0.4452 -0.5816 +65280TIP3 H2 7448 10.317 11.037 14.293 -1.0789 -0.5077 0.7522 +65281TIP3 OH2 7449 0.433 9.765 8.391 -0.3260 -0.0962 0.1383 +65281TIP3 H1 7450 0.483 9.838 8.428 -1.1895 0.3457 0.4646 +65281TIP3 H2 7451 0.483 9.738 8.314 -0.1513 1.0377 -0.1610 +65282TIP3 OH2 7452 9.989 0.613 13.228 0.6545 -0.3831 -0.2368 +65282TIP3 H1 7453 10.005 0.616 13.322 -1.2094 2.5189 0.1081 +65282TIP3 H2 7454 10.062 0.662 13.190 -0.7462 2.2696 0.2190 +65283TIP3 OH2 7455 2.958 4.746 7.055 -0.1673 -0.3931 -0.0014 +65283TIP3 H1 7456 2.938 4.676 6.993 0.4068 -0.3803 -0.2067 +65283TIP3 H2 7457 3.022 4.801 7.010 0.1535 -0.3049 0.5476 +65284TIP3 OH2 7458 0.946 5.679 9.076 -0.4046 0.8364 0.1641 +65284TIP3 H1 7459 0.893 5.602 9.092 -0.5032 0.4702 -1.6280 +65284TIP3 H2 7460 0.887 5.741 9.032 0.8917 -0.2537 -3.5206 +65285TIP3 OH2 7461 8.204 0.346 9.359 0.6751 0.1073 0.4452 +65285TIP3 H1 7462 8.244 0.259 9.356 2.4907 0.9037 0.3999 +65285TIP3 H2 7463 8.125 0.338 9.305 1.6659 -1.0990 -0.8816 +65286TIP3 OH2 7464 10.634 6.229 6.934 0.6232 0.1853 -0.7627 +65286TIP3 H1 7465 10.546 6.259 6.953 0.3573 -1.2193 0.3553 +65286TIP3 H2 7466 10.625 6.176 6.854 -0.1882 -2.5054 0.9636 +65287TIP3 OH2 7467 10.995 8.857 12.695 -0.0327 0.2147 -0.7006 +65287TIP3 H1 7468 11.059 8.802 12.739 1.4642 1.1926 -1.5597 +65287TIP3 H2 7469 11.002 8.942 12.739 -2.3001 -0.1999 0.5973 +65288TIP3 OH2 7470 10.999 7.871 12.289 0.7284 -0.2699 0.1357 +65288TIP3 H1 7471 11.036 7.821 12.216 0.4829 -0.5057 0.1710 +65288TIP3 H2 7472 10.910 7.894 12.260 0.3747 -0.9641 0.6342 +65289TIP3 OH2 7473 3.023 2.678 9.278 0.2986 -0.4652 -0.4369 +65289TIP3 H1 7474 2.932 2.705 9.266 -0.3454 -1.4008 1.8529 +65289TIP3 H2 7475 3.021 2.615 9.350 2.8537 0.0757 0.2317 +65290TIP3 OH2 7476 8.293 5.872 11.131 0.5332 0.5210 -0.0562 +65290TIP3 H1 7477 8.276 5.956 11.089 -0.7943 0.1199 -0.3604 +65290TIP3 H2 7478 8.263 5.807 11.068 0.6459 -0.1555 0.5676 +65291TIP3 OH2 7479 0.034 6.911 9.216 -0.0749 0.7254 -0.1807 +65291TIP3 H1 7480 -0.058 6.916 9.190 -0.3980 1.7514 1.0582 +65291TIP3 H2 7481 0.073 6.847 9.156 -0.6787 3.0702 -3.3597 +65292TIP3 OH2 7482 2.042 7.014 12.324 0.2714 -0.1554 0.3527 +65292TIP3 H1 7483 2.044 6.918 12.314 -2.4623 -0.3005 0.4591 +65292TIP3 H2 7484 2.082 7.047 12.244 -0.2032 -1.4163 -0.4437 +65293TIP3 OH2 7485 1.778 8.407 10.224 0.1327 -0.9043 0.1126 +65293TIP3 H1 7486 1.786 8.319 10.259 -1.0381 -0.7044 0.9382 +65293TIP3 H2 7487 1.705 8.446 10.273 -0.1743 0.0993 -1.0865 +65294TIP3 OH2 7488 1.473 9.391 15.150 0.3495 -0.2337 0.1863 +65294TIP3 H1 7489 1.389 9.359 15.115 1.2308 -3.3246 0.5934 +65294TIP3 H2 7490 1.490 9.335 15.226 3.8264 -1.3178 -1.2134 +65295TIP3 OH2 7491 6.577 8.380 12.199 0.2332 0.0776 -0.3949 +65295TIP3 H1 7492 6.667 8.355 12.217 -0.0009 0.2053 1.0311 +65295TIP3 H2 7493 6.530 8.297 12.191 0.2701 0.0197 -0.0213 +65296TIP3 OH2 7494 9.442 2.382 13.407 0.0324 0.0639 0.1134 +65296TIP3 H1 7495 9.384 2.441 13.454 0.2698 -0.2646 0.8260 +65296TIP3 H2 7496 9.420 2.395 13.315 -0.8154 0.3095 0.3450 +65297TIP3 OH2 7497 4.955 2.353 10.552 -0.7580 0.1409 -0.1205 +65297TIP3 H1 7498 4.948 2.313 10.465 0.5266 -2.1840 0.7456 +65297TIP3 H2 7499 5.041 2.324 10.584 -2.3842 -1.6319 3.0807 +65298TIP3 OH2 7500 5.200 2.454 11.143 -0.4216 -0.6597 0.8136 +65298TIP3 H1 7501 5.200 2.507 11.223 1.3856 1.0484 -0.2095 +65298TIP3 H2 7502 5.291 2.458 11.112 -1.3043 -0.0888 -2.0178 +65299TIP3 OH2 7503 9.545 8.047 14.581 -0.4696 -0.0693 -0.6726 +65299TIP3 H1 7504 9.565 8.136 14.551 -2.5278 0.1648 -1.5313 +65299TIP3 H2 7505 9.476 8.059 14.646 1.4189 -0.8636 1.5827 +65300TIP3 OH2 7506 9.282 4.262 10.910 -0.1427 0.2398 0.4490 +65300TIP3 H1 7507 9.374 4.243 10.925 0.1924 1.3519 -0.1001 +65300TIP3 H2 7508 9.275 4.357 10.922 -0.9703 0.3434 -0.7170 +65301TIP3 OH2 7509 9.717 3.219 9.967 0.9651 -0.6568 0.1734 +65301TIP3 H1 7510 9.652 3.264 9.913 0.0739 -0.5396 1.3004 +65301TIP3 H2 7511 9.665 3.158 10.021 1.7083 -0.1372 1.5297 +65302TIP3 OH2 7512 5.680 6.435 13.248 -0.5100 -0.7133 0.8501 +65302TIP3 H1 7513 5.690 6.381 13.169 1.8750 0.7421 0.0637 +65302TIP3 H2 7514 5.670 6.524 13.215 0.9220 -0.0182 2.1586 +65303TIP3 OH2 7515 4.512 9.829 8.418 -0.7245 0.3734 0.5806 +65303TIP3 H1 7516 4.555 9.826 8.504 -0.9568 -1.7011 0.6893 +65303TIP3 H2 7517 4.433 9.881 8.432 1.4324 4.0347 0.4482 +65304TIP3 OH2 7518 7.424 5.193 14.193 0.7903 -0.0931 -0.5658 +65304TIP3 H1 7519 7.480 5.194 14.270 -0.5347 2.0490 0.4498 +65304TIP3 H2 7520 7.358 5.127 14.213 0.9527 -0.1686 -0.2603 +65305TIP3 OH2 7521 0.741 0.293 11.383 -0.0281 0.4491 -0.0339 +65305TIP3 H1 7522 0.822 0.341 11.397 -0.2868 1.3285 -1.4070 +65305TIP3 H2 7523 0.751 0.213 11.435 1.5107 0.7606 0.1778 +65306TIP3 OH2 7524 3.789 6.264 10.687 -0.5492 -0.3459 0.1981 +65306TIP3 H1 7525 3.861 6.203 10.670 -0.1011 0.5915 -1.5743 +65306TIP3 H2 7526 3.754 6.237 10.771 1.7998 -0.9223 1.0767 +65307TIP3 OH2 7527 10.360 10.655 13.867 0.0005 -0.7479 0.3409 +65307TIP3 H1 7528 10.288 10.630 13.809 0.0241 0.7820 -0.4012 +65307TIP3 H2 7529 10.319 10.667 13.952 -0.1549 -2.3739 0.5079 +65308TIP3 OH2 7530 8.251 7.952 10.847 0.0497 0.0530 0.8580 +65308TIP3 H1 7531 8.234 7.931 10.939 0.5706 -0.4458 0.8435 +65308TIP3 H2 7532 8.343 7.977 10.845 -0.2450 1.2080 0.6685 +65309TIP3 OH2 7533 9.197 7.982 10.904 -0.1883 -0.4806 0.5359 +65309TIP3 H1 7534 9.232 7.940 10.825 -0.5350 -0.2307 0.2432 +65309TIP3 H2 7535 9.105 7.998 10.883 0.1380 1.2689 0.2537 +65310TIP3 OH2 7536 7.631 5.140 14.716 -0.1530 -0.2246 0.2527 +65310TIP3 H1 7537 7.554 5.115 14.767 0.8959 -0.0436 1.9964 +65310TIP3 H2 7538 7.679 5.201 14.771 0.5496 0.7827 -1.3799 +65311TIP3 OH2 7539 5.705 7.414 12.343 -0.3220 -0.1543 -0.3522 +65311TIP3 H1 7540 5.708 7.412 12.247 -0.0281 0.9791 -0.3809 +65311TIP3 H2 7541 5.621 7.453 12.364 -0.3804 -0.3888 -0.1451 +65312TIP3 OH2 7542 8.981 5.292 13.337 -0.1654 -0.4367 0.2848 +65312TIP3 H1 7543 8.998 5.360 13.403 0.2891 1.2191 -1.4313 +65312TIP3 H2 7544 9.008 5.333 13.255 -2.4340 -1.7441 -1.1801 +65313TIP3 OH2 7545 0.045 10.458 11.669 0.1426 0.0127 0.1423 +65313TIP3 H1 7546 0.062 10.386 11.608 2.7021 -0.5800 1.4027 +65313TIP3 H2 7547 0.035 10.415 11.754 -2.3902 0.8989 0.3752 +65314TIP3 OH2 7548 9.199 9.967 15.941 0.3461 -0.2412 0.2477 +65314TIP3 H1 7549 9.262 10.036 15.919 1.8321 -1.3354 0.9435 +65314TIP3 H2 7550 9.157 9.946 15.857 1.8294 -0.3625 -0.4995 +65315TIP3 OH2 7551 5.662 4.264 13.568 0.0427 0.0884 0.1797 +65315TIP3 H1 7552 5.669 4.261 13.473 -0.0841 0.2613 0.1631 +65315TIP3 H2 7553 5.735 4.211 13.599 -0.4256 -0.6763 -0.0227 +65316TIP3 OH2 7554 4.902 9.543 12.392 -0.1044 -0.0889 -0.1657 +65316TIP3 H1 7555 4.842 9.468 12.392 -1.6044 1.0261 1.4376 +65316TIP3 H2 7556 4.846 9.619 12.375 1.1237 0.8521 -0.2072 +65317TIP3 OH2 7557 2.592 8.849 9.627 -0.0844 -0.2152 0.4666 +65317TIP3 H1 7558 2.663 8.819 9.571 -0.6844 -1.8849 0.5455 +65317TIP3 H2 7559 2.513 8.809 9.591 -0.6013 -0.6481 1.9715 +65318TIP3 OH2 7560 5.396 7.340 15.657 -0.3940 -0.0157 0.2491 +65318TIP3 H1 7561 5.385 7.245 15.661 1.5180 -0.2441 1.2889 +65318TIP3 H2 7562 5.486 7.355 15.688 -0.9223 2.1930 0.8609 +65319TIP3 OH2 7563 9.808 5.362 8.922 -0.2422 0.0867 -0.7485 +65319TIP3 H1 7564 9.792 5.308 8.999 2.2649 -0.7539 -0.7258 +65319TIP3 H2 7565 9.749 5.437 8.932 1.5150 1.2336 3.2457 +65320TIP3 OH2 7566 2.933 3.877 8.856 -0.6309 -0.3481 -0.2387 +65320TIP3 H1 7567 2.966 3.797 8.816 -0.6559 0.5713 -2.2208 +65320TIP3 H2 7568 2.992 3.894 8.930 0.1042 -1.5222 -0.5308 +65321TIP3 OH2 7569 10.926 11.439 12.823 -0.0925 0.3540 -0.1060 +65321TIP3 H1 7570 10.845 11.440 12.772 -0.2097 -0.9256 0.0312 +65321TIP3 H2 7571 10.916 11.512 12.885 -1.2282 0.1082 0.0327 +65322TIP3 OH2 7572 0.552 4.687 14.938 0.8996 0.5433 -0.0652 +65322TIP3 H1 7573 0.516 4.678 15.026 -1.7088 -1.5116 -1.2113 +65322TIP3 H2 7574 0.632 4.634 14.939 1.1625 0.9132 1.1359 +65323TIP3 OH2 7575 1.026 11.429 7.881 0.1952 0.3111 -0.0068 +65323TIP3 H1 7576 1.025 11.514 7.924 1.3999 1.1012 -1.4273 +65323TIP3 H2 7577 0.934 11.404 7.874 -0.0950 0.7363 1.8031 +65324TIP3 OH2 7578 1.207 9.058 11.405 -0.1621 -0.2855 0.0391 +65324TIP3 H1 7579 1.124 9.012 11.404 -0.1132 -0.3785 -0.7060 +65324TIP3 H2 7580 1.220 9.086 11.314 0.3264 0.2535 0.2632 +65325TIP3 OH2 7581 7.120 1.475 8.742 0.1210 -0.6024 -0.8516 +65325TIP3 H1 7582 7.077 1.443 8.663 -0.7483 -0.1184 -0.5765 +65325TIP3 H2 7583 7.200 1.517 8.710 -0.0068 -0.7991 -1.4345 +65326TIP3 OH2 7584 10.407 8.699 11.522 -0.6850 -0.0817 0.3414 +65326TIP3 H1 7585 10.407 8.633 11.591 0.3918 -1.2116 -0.6846 +65326TIP3 H2 7586 10.489 8.684 11.475 -0.0532 2.4339 0.4737 +65327TIP3 OH2 7587 2.365 9.206 11.981 0.2387 0.3252 -0.2983 +65327TIP3 H1 7588 2.439 9.206 12.041 0.8649 1.6647 -1.0334 +65327TIP3 H2 7589 2.290 9.230 12.035 0.3787 -0.7224 0.3805 +65328TIP3 OH2 7590 2.257 1.555 12.054 -1.2924 0.1490 -0.4805 +65328TIP3 H1 7591 2.346 1.521 12.047 -1.1242 0.4969 -0.0817 +65328TIP3 H2 7592 2.229 1.569 11.964 -0.9104 0.1173 -0.6040 +65329TIP3 OH2 7593 10.945 11.279 11.839 -0.3729 -0.0030 0.0612 +65329TIP3 H1 7594 10.932 11.352 11.900 -1.5645 0.0105 -0.1759 +65329TIP3 H2 7595 11.003 11.314 11.772 -0.0123 0.3595 0.5523 +65330TIP3 OH2 7596 0.609 1.596 8.299 -0.0231 -0.2790 0.3485 +65330TIP3 H1 7597 0.617 1.687 8.327 -0.9308 0.5462 -1.8699 +65330TIP3 H2 7598 0.654 1.592 8.214 -1.1810 -1.5428 -0.2510 +65331TIP3 OH2 7599 7.434 0.852 15.518 0.2404 -0.2945 0.3798 +65331TIP3 H1 7600 7.371 0.912 15.478 0.6994 -1.5558 -2.4669 +65331TIP3 H2 7601 7.381 0.787 15.562 -0.4717 -0.6689 -0.9696 +65332TIP3 OH2 7602 7.541 2.854 11.892 -0.4234 -0.6077 -1.2891 +65332TIP3 H1 7603 7.595 2.903 11.830 1.3118 -1.7327 -0.7127 +65332TIP3 H2 7604 7.481 2.804 11.836 -0.3886 0.0713 -1.9609 +65333TIP3 OH2 7605 7.787 8.181 9.567 0.6261 0.0246 -0.1152 +65333TIP3 H1 7606 7.853 8.124 9.528 -0.4320 -2.2106 1.2123 +65333TIP3 H2 7607 7.714 8.180 9.505 1.1488 1.1993 -0.7975 +65334TIP3 OH2 7608 3.661 4.772 13.742 0.1307 -0.5658 0.1117 +65334TIP3 H1 7609 3.598 4.792 13.812 -0.2569 0.1504 -0.4213 +65334TIP3 H2 7610 3.693 4.858 13.714 2.1083 -0.9465 1.0329 +65335TIP3 OH2 7611 4.904 2.069 8.317 -0.4250 0.0431 -0.4300 +65335TIP3 H1 7612 4.921 2.162 8.324 2.5129 -0.4127 -0.2146 +65335TIP3 H2 7613 4.920 2.048 8.225 1.9102 -0.6513 0.0621 +65336TIP3 OH2 7614 0.759 0.953 9.462 0.8469 -0.1231 -0.0350 +65336TIP3 H1 7615 0.738 1.008 9.386 -0.4553 -2.0473 -1.1868 +65336TIP3 H2 7616 0.832 0.899 9.433 1.9008 0.7148 0.9653 +65337TIP3 OH2 7617 5.257 11.276 9.274 0.4683 0.1585 0.2828 +65337TIP3 H1 7618 5.348 11.256 9.254 0.9894 0.6538 1.9573 +65337TIP3 H2 7619 5.236 11.351 9.219 1.4322 0.7204 0.6547 +65338TIP3 OH2 7620 10.411 0.257 14.188 -0.2873 -0.0727 -0.3689 +65338TIP3 H1 7621 10.329 0.213 14.167 -0.5361 0.3673 -0.3149 +65338TIP3 H2 7622 10.461 0.255 14.106 -0.7950 0.6257 -0.6995 +65339TIP3 OH2 7623 5.532 3.671 12.966 0.1569 0.4111 -0.3557 +65339TIP3 H1 7624 5.577 3.631 12.891 1.1198 2.3799 -0.9081 +65339TIP3 H2 7625 5.600 3.679 13.033 -0.7561 -1.5501 0.8831 +65340TIP3 OH2 7626 8.028 8.541 10.776 -0.2020 -0.1117 -0.6060 +65340TIP3 H1 7627 8.075 8.506 10.851 0.1760 -1.3957 -1.4210 +65340TIP3 H2 7628 7.942 8.566 10.811 0.4780 0.7187 0.5427 +65341TIP3 OH2 7629 8.819 10.378 15.303 -0.0042 0.1697 0.5193 +65341TIP3 H1 7630 8.795 10.309 15.365 -1.2016 2.7693 3.2218 +65341TIP3 H2 7631 8.736 10.399 15.258 0.5506 -0.6977 -0.9833 +65342TIP3 OH2 7632 4.694 6.846 11.973 -0.3704 -0.3754 0.0602 +65342TIP3 H1 7633 4.656 6.921 11.927 1.4268 0.4206 -0.2195 +65342TIP3 H2 7634 4.712 6.879 12.061 1.8132 0.0502 -0.4945 +65343TIP3 OH2 7635 9.566 4.299 7.900 0.0661 0.2578 -0.3972 +65343TIP3 H1 7636 9.524 4.222 7.938 1.1426 -0.5413 -0.7858 +65343TIP3 H2 7637 9.499 4.338 7.844 -1.1174 0.7224 1.2537 +65344TIP3 OH2 7638 0.325 0.186 10.946 -0.2866 0.4540 0.1189 +65344TIP3 H1 7639 0.310 0.255 11.010 -1.8545 0.1150 0.1453 +65344TIP3 H2 7640 0.326 0.105 10.997 1.6787 0.4163 0.1073 +65345TIP3 OH2 7641 2.089 11.483 9.760 0.3497 -0.7166 0.4841 +65345TIP3 H1 7642 2.040 11.406 9.731 0.3683 -0.3643 -0.4798 +65345TIP3 H2 7643 2.090 11.542 9.685 -0.0900 0.4591 1.3636 +65346TIP3 OH2 7644 10.128 9.699 8.457 -0.1866 0.4754 0.0975 +65346TIP3 H1 7645 10.129 9.627 8.520 -0.1055 -2.2936 -2.8562 +65346TIP3 H2 7646 10.039 9.699 8.422 0.3799 0.3941 -1.4170 +65347TIP3 OH2 7647 0.540 10.384 12.431 -0.4380 0.4882 0.1259 +65347TIP3 H1 7648 0.549 10.479 12.444 -1.2852 0.6106 -0.1412 +65347TIP3 H2 7649 0.616 10.347 12.476 0.2535 1.3286 -0.3111 +65348TIP3 OH2 7650 0.707 6.546 12.894 -0.3991 -0.3817 -0.3298 +65348TIP3 H1 7651 0.662 6.624 12.861 -1.0773 -0.4900 0.3069 +65348TIP3 H2 7652 0.652 6.473 12.866 0.6265 -0.7042 -1.5752 +65349TIP3 OH2 7653 1.692 8.512 9.388 -0.4435 -0.2107 -0.4403 +65349TIP3 H1 7654 1.777 8.489 9.351 -0.0851 1.7810 -0.9918 +65349TIP3 H2 7655 1.710 8.587 9.445 -1.5115 -1.1702 1.2693 +65350TIP3 OH2 7656 5.870 2.511 13.234 0.3509 0.2874 -0.1259 +65350TIP3 H1 7657 5.789 2.506 13.285 -0.1464 -1.7752 -0.9739 +65350TIP3 H2 7658 5.938 2.483 13.295 0.0800 -0.0956 0.0077 +65351TIP3 OH2 7659 6.586 5.990 10.688 -0.5132 -0.3776 0.5903 +65351TIP3 H1 7660 6.528 6.015 10.760 0.0756 0.8221 0.6568 +65351TIP3 H2 7661 6.636 5.916 10.722 0.0211 0.4208 1.5442 +65352TIP3 OH2 7662 9.516 0.178 10.806 -0.1443 -0.7145 -0.0907 +65352TIP3 H1 7663 9.423 0.156 10.814 0.2182 -1.8971 1.2025 +65352TIP3 H2 7664 9.556 0.099 10.769 0.4251 -0.4306 -0.0858 +65353TIP3 OH2 7665 0.552 0.221 12.667 -0.2524 -0.1241 -0.1189 +65353TIP3 H1 7666 0.589 0.141 12.706 0.8332 -0.3585 -1.5402 +65353TIP3 H2 7667 0.621 0.286 12.677 0.0872 -0.2162 -1.6741 +65354TIP3 OH2 7668 1.788 9.004 13.402 0.2836 -0.1337 0.3625 +65354TIP3 H1 7669 1.737 9.009 13.483 1.6399 1.5203 1.1697 +65354TIP3 H2 7670 1.752 8.928 13.356 -1.9475 0.1423 1.5113 +65355TIP3 OH2 7671 7.547 0.974 8.423 -0.3942 0.6762 0.9875 +65355TIP3 H1 7672 7.580 1.026 8.497 3.2992 0.6220 -0.4444 +65355TIP3 H2 7673 7.557 1.031 8.347 -1.4132 -0.2790 0.1054 +65356TIP3 OH2 7674 3.568 11.684 10.016 0.2811 0.3108 -0.0775 +65356TIP3 H1 7675 3.646 11.654 9.970 -0.5883 -2.0603 -0.1815 +65356TIP3 H2 7676 3.508 11.609 10.012 -0.7488 0.8249 2.8559 +65357TIP3 OH2 7677 2.970 1.934 15.601 -0.1568 0.1412 0.2767 +65357TIP3 H1 7678 2.900 1.983 15.644 -1.4426 -1.1495 -0.2502 +65357TIP3 H2 7679 3.041 1.997 15.591 -0.3721 0.9304 2.8469 +65358TIP3 OH2 7680 4.335 7.009 12.899 0.0454 -0.5452 -0.2538 +65358TIP3 H1 7681 4.359 6.965 12.980 0.1884 0.5599 0.3184 +65358TIP3 H2 7682 4.309 7.097 12.926 -1.0849 -0.5440 -1.2766 +65359TIP3 OH2 7683 11.340 5.130 9.404 0.1011 -0.0173 1.0278 +65359TIP3 H1 7684 11.354 5.152 9.311 -0.6068 2.2156 1.3942 +65359TIP3 H2 7685 11.387 5.198 9.452 -0.4360 -0.5252 2.3190 +65360TIP3 OH2 7686 9.848 2.786 10.430 -0.0519 0.3525 0.0146 +65360TIP3 H1 7687 9.938 2.778 10.399 -0.4018 -0.6988 -0.8071 +65360TIP3 H2 7688 9.848 2.741 10.514 0.1438 0.1876 -0.0721 +65361TIP3 OH2 7689 9.212 2.051 15.242 0.0966 0.1154 -0.2707 +65361TIP3 H1 7690 9.299 2.079 15.272 0.2756 0.0570 -0.7370 +65361TIP3 H2 7691 9.219 1.956 15.234 -0.0440 0.0994 -0.2120 +65362TIP3 OH2 7692 0.786 3.118 10.945 0.2811 0.4392 -0.2465 +65362TIP3 H1 7693 0.851 3.070 10.997 -0.2500 0.8828 0.8551 +65362TIP3 H2 7694 0.786 3.074 10.860 -0.9287 -2.1992 1.0171 +65363TIP3 OH2 7695 4.137 3.293 13.539 -0.0263 0.7103 0.0080 +65363TIP3 H1 7696 4.161 3.252 13.456 -1.1036 -0.7419 0.3609 +65363TIP3 H2 7697 4.041 3.297 13.536 -0.2369 -1.0742 1.8776 +65364TIP3 OH2 7698 6.601 2.744 14.556 -0.5587 0.4994 -0.0137 +65364TIP3 H1 7699 6.535 2.739 14.625 -0.3443 0.6059 0.1981 +65364TIP3 H2 7700 6.553 2.777 14.480 -0.8792 0.0283 -0.0241 +65365TIP3 OH2 7701 6.954 6.808 14.536 0.0049 0.5422 -0.3592 +65365TIP3 H1 7702 6.965 6.836 14.626 1.8431 0.3021 -0.4763 +65365TIP3 H2 7703 6.862 6.826 14.516 0.3500 3.8471 0.4648 +65366TIP3 OH2 7704 9.825 8.853 10.260 0.1717 -0.6103 0.5072 +65366TIP3 H1 7705 9.863 8.872 10.174 0.4183 -1.6518 0.3757 +65366TIP3 H2 7706 9.897 8.868 10.321 -0.1570 0.6631 0.5965 +65367TIP3 OH2 7707 10.166 9.013 16.286 -0.0972 -0.2320 -0.4406 +65367TIP3 H1 7708 10.211 9.039 16.366 -0.8896 -0.7640 0.2019 +65367TIP3 H2 7709 10.076 8.996 16.315 0.2644 -3.3010 -0.8445 +65368TIP3 OH2 7710 6.473 3.558 14.702 0.0610 -0.3740 0.4035 +65368TIP3 H1 7711 6.532 3.586 14.631 -0.7689 -0.7263 -0.4457 +65368TIP3 H2 7712 6.428 3.638 14.729 -1.7309 -0.6791 -1.4747 +65369TIP3 OH2 7713 6.233 9.939 10.402 0.4811 0.0502 -0.2902 +65369TIP3 H1 7714 6.235 10.011 10.340 0.3305 1.5630 1.3658 +65369TIP3 H2 7715 6.177 9.873 10.362 1.7904 0.1739 -2.5055 +65370TIP3 OH2 7716 7.444 11.625 13.108 0.6232 0.2433 -0.6270 +65370TIP3 H1 7717 7.518 11.570 13.134 0.6980 0.5500 -0.1901 +65370TIP3 H2 7718 7.367 11.577 13.138 0.5999 -0.3870 -1.6377 +65371TIP3 OH2 7719 8.388 1.486 11.727 0.1297 -0.7407 0.2076 +65371TIP3 H1 7720 8.358 1.443 11.646 -1.2797 0.2196 0.1735 +65371TIP3 H2 7721 8.379 1.580 11.709 -0.0756 -0.5081 1.4220 +65372TIP3 OH2 7722 11.643 2.831 10.577 -0.8151 -0.3352 -0.0382 +65372TIP3 H1 7723 11.696 2.784 10.643 -1.2618 0.3889 0.8603 +65372TIP3 H2 7724 11.686 2.916 10.569 -0.1318 -0.7863 -1.5116 +65373TIP3 OH2 7725 4.301 4.986 8.745 0.2356 0.1398 0.0227 +65373TIP3 H1 7726 4.274 4.974 8.654 -0.8263 1.3309 0.1512 +65373TIP3 H2 7727 4.220 5.003 8.793 0.8017 -0.2309 1.1540 +65374TIP3 OH2 7728 10.237 1.748 14.646 -0.3705 0.4018 -0.4416 +65374TIP3 H1 7729 10.265 1.669 14.599 -0.1862 0.2873 -0.1372 +65374TIP3 H2 7730 10.181 1.716 14.716 -0.6134 0.5733 -0.5529 +65375TIP3 OH2 7731 6.459 3.910 10.901 0.1159 0.0356 0.6294 +65375TIP3 H1 7732 6.453 3.824 10.860 2.1481 -0.7654 1.8389 +65375TIP3 H2 7733 6.411 3.901 10.983 0.1696 0.1082 0.6694 +65376TIP3 OH2 7734 1.472 2.294 14.032 -0.1587 0.0186 0.0452 +65376TIP3 H1 7735 1.465 2.375 14.082 -2.3002 -0.7992 1.1874 +65376TIP3 H2 7736 1.558 2.300 13.989 0.9981 1.5909 2.3455 +65377TIP3 OH2 7737 8.119 7.414 15.484 0.3352 -1.3214 -0.3000 +65377TIP3 H1 7738 8.209 7.403 15.452 0.6491 -1.8422 0.6785 +65377TIP3 H2 7739 8.072 7.455 15.412 1.7032 0.3067 -0.3225 +65378TIP3 OH2 7740 9.641 9.606 14.398 -0.2936 -0.2088 0.6065 +65378TIP3 H1 7741 9.642 9.638 14.308 0.1490 -0.1701 0.6254 +65378TIP3 H2 7742 9.730 9.620 14.430 -0.6079 0.3520 1.2587 +65379TIP3 OH2 7743 2.982 9.005 12.884 -0.2511 0.1124 -0.0871 +65379TIP3 H1 7744 3.067 8.993 12.842 -0.2001 -0.3100 0.1383 +65379TIP3 H2 7745 2.964 9.099 12.875 0.5530 0.3191 0.4661 +65380TIP3 OH2 7746 2.544 7.825 9.674 -0.6970 -0.0842 -0.2097 +65380TIP3 H1 7747 2.626 7.813 9.628 -0.2313 -2.4815 1.0611 +65380TIP3 H2 7748 2.483 7.763 9.633 -1.0357 -0.3074 0.5878 +65381TIP3 OH2 7749 1.098 8.395 10.675 -0.2869 0.1114 0.7184 +65381TIP3 H1 7750 1.007 8.385 10.703 -0.9290 1.1764 -0.8193 +65381TIP3 H2 7751 1.149 8.347 10.740 -2.1902 -4.0784 -0.4989 +65382TIP3 OH2 7752 0.100 7.109 11.733 -0.2028 -0.3156 -0.7446 +65382TIP3 H1 7753 0.138 7.197 11.732 1.1804 -0.8783 0.2215 +65382TIP3 H2 7754 0.148 7.061 11.666 -2.0272 0.0209 -2.4256 +65383TIP3 OH2 7755 2.559 2.303 8.634 0.2225 0.2734 -0.1028 +65383TIP3 H1 7756 2.516 2.389 8.628 1.2911 1.0219 1.9224 +65383TIP3 H2 7757 2.499 2.250 8.686 -0.7435 -0.4502 -1.9094 +65384TIP3 OH2 7758 4.943 4.620 14.206 0.6078 0.4728 -0.0489 +65384TIP3 H1 7759 4.960 4.693 14.266 -0.2482 -1.3570 2.5769 +65384TIP3 H2 7760 4.848 4.617 14.197 0.5302 -1.0605 0.9404 +65385TIP3 OH2 7761 4.760 3.572 15.925 -0.5412 -0.2197 0.5796 +65385TIP3 H1 7762 4.822 3.540 15.991 -0.1304 -1.5930 -0.4332 +65385TIP3 H2 7763 4.814 3.624 15.865 -0.8195 0.6006 1.0366 +65386TIP3 OH2 7764 5.771 2.811 11.214 0.2127 0.1488 -0.6252 +65386TIP3 H1 7765 5.794 2.740 11.273 0.0778 -1.5715 -2.5472 +65386TIP3 H2 7766 5.690 2.848 11.250 1.0508 0.3430 1.1916 +65387TIP3 OH2 7767 10.092 8.091 8.995 -0.2417 -0.0934 0.0448 +65387TIP3 H1 7768 10.061 8.123 9.080 0.9234 -0.0025 0.4479 +65387TIP3 H2 7769 10.151 8.160 8.964 1.5840 -1.4026 0.4919 +65388TIP3 OH2 7770 1.670 11.097 11.042 -0.5523 0.1114 0.2180 +65388TIP3 H1 7771 1.592 11.054 11.079 0.2958 -0.9918 0.7915 +65388TIP3 H2 7772 1.701 11.037 10.974 -0.4111 0.7263 -0.2679 +65389TIP3 OH2 7773 7.398 10.758 13.791 0.4137 -0.2700 -0.0135 +65389TIP3 H1 7774 7.361 10.761 13.703 -0.5150 1.9297 0.3748 +65389TIP3 H2 7775 7.392 10.848 13.823 1.9248 -0.7393 1.8291 +65390TIP3 OH2 7776 5.058 11.048 10.747 -0.2074 -0.3787 -0.1798 +65390TIP3 H1 7777 5.008 11.105 10.804 1.0939 -0.6914 1.3282 +65390TIP3 H2 7778 5.086 10.976 10.803 -0.0403 -1.4178 -1.5454 +65391TIP3 OH2 7779 1.593 5.518 11.543 -0.6419 0.2579 0.0426 +65391TIP3 H1 7780 1.671 5.530 11.489 -1.0244 1.0270 -0.3622 +65391TIP3 H2 7781 1.620 5.457 11.611 0.5821 1.2269 0.4623 +65392TIP3 OH2 7782 6.169 0.615 10.597 -0.2847 -0.4809 0.5746 +65392TIP3 H1 7783 6.102 0.554 10.568 0.0748 -0.6712 0.1377 +65392TIP3 H2 7784 6.134 0.651 10.679 -1.3748 0.1637 -0.1445 +65393TIP3 OH2 7785 6.697 3.033 9.943 -0.1769 0.2410 -0.0493 +65393TIP3 H1 7786 6.633 2.989 9.998 -0.3490 0.8458 0.2375 +65393TIP3 H2 7787 6.780 2.992 9.965 -0.5839 -1.2739 -1.1614 +65394TIP3 OH2 7788 5.751 5.998 14.454 -0.2450 -0.4894 0.1721 +65394TIP3 H1 7789 5.690 6.067 14.429 2.0470 1.5836 -0.0351 +65394TIP3 H2 7790 5.763 6.010 14.548 2.6509 1.7359 -0.3256 +65395TIP3 OH2 7791 7.852 6.492 15.247 -0.4847 0.0523 -0.0131 +65395TIP3 H1 7792 7.880 6.401 15.237 -1.2859 0.0560 -3.2565 +65395TIP3 H2 7793 7.827 6.499 15.339 2.3106 -2.1502 1.0853 +65396TIP3 OH2 7794 4.499 9.944 15.138 -0.9156 -0.2352 -0.5106 +65396TIP3 H1 7795 4.537 10.031 15.125 -0.3148 0.0091 2.2852 +65396TIP3 H2 7796 4.406 9.960 15.154 -0.6979 -0.0100 0.6023 +65397TIP3 OH2 7797 3.773 9.881 13.208 0.3981 0.3441 0.1533 +65397TIP3 H1 7798 3.719 9.918 13.278 0.8992 1.5165 -0.0576 +65397TIP3 H2 7799 3.809 9.801 13.246 -2.0637 -0.9231 0.0437 +65398TIP3 OH2 7800 0.350 8.445 10.446 -0.1913 -0.6972 0.3807 +65398TIP3 H1 7801 0.276 8.393 10.413 0.0072 -0.5528 -0.2989 +65398TIP3 H2 7802 0.342 8.439 10.541 -1.3889 -0.2483 0.3242 +65399TIP3 OH2 7803 3.050 0.340 13.235 -0.3064 -0.2186 -0.3572 +65399TIP3 H1 7804 3.118 0.278 13.210 -0.1717 0.0413 -0.6451 +65399TIP3 H2 7805 3.035 0.323 13.328 1.4389 0.9148 0.1944 +65400TIP3 OH2 7806 3.722 6.467 8.742 0.6739 0.7450 -0.1568 +65400TIP3 H1 7807 3.673 6.547 8.722 -1.0653 -0.4150 -0.8256 +65400TIP3 H2 7808 3.673 6.397 8.697 3.1938 -0.4815 -1.1710 +65401TIP3 OH2 7809 2.307 10.410 12.732 0.2883 0.0083 0.0483 +65401TIP3 H1 7810 2.263 10.335 12.691 0.4985 -0.6305 0.9652 +65401TIP3 H2 7811 2.267 10.418 12.818 1.5682 -0.2503 0.6997 +65402TIP3 OH2 7812 9.459 6.864 15.568 0.2380 0.4303 -0.4293 +65402TIP3 H1 7813 9.414 6.789 15.530 0.2242 -0.2737 0.9540 +65402TIP3 H2 7814 9.391 6.914 15.612 0.5347 0.2653 0.2250 +65403TIP3 OH2 7815 8.908 1.372 9.008 -0.1507 -0.5844 0.3061 +65403TIP3 H1 7816 8.824 1.404 8.973 0.8382 0.7954 -0.9185 +65403TIP3 H2 7817 8.923 1.425 9.086 -0.4628 -0.9386 0.6152 +65404TIP3 OH2 7818 0.329 3.624 15.268 -0.4522 -0.4962 0.5641 +65404TIP3 H1 7819 0.385 3.650 15.195 2.8199 -1.4106 2.5888 +65404TIP3 H2 7820 0.304 3.707 15.310 0.2323 -0.1255 0.2511 +65405TIP3 OH2 7821 11.117 6.393 9.376 0.1506 -0.3967 0.0749 +65405TIP3 H1 7822 11.137 6.409 9.284 -0.1394 -1.6860 -0.2319 +65405TIP3 H2 7823 11.062 6.467 9.402 2.0079 1.1410 -0.1539 +65406TIP3 OH2 7824 9.803 8.607 13.692 -0.4159 0.0822 0.2066 +65406TIP3 H1 7825 9.790 8.636 13.602 -0.2325 4.8914 1.4773 +65406TIP3 H2 7826 9.896 8.625 13.710 -0.6470 0.0215 1.5969 +65407TIP3 OH2 7827 6.759 2.060 13.179 -0.5829 -0.2536 0.4655 +65407TIP3 H1 7828 6.678 2.061 13.229 -1.5570 -1.0466 -1.0355 +65407TIP3 H2 7829 6.735 2.089 13.091 0.0189 -3.5387 -0.9422 +65408TIP3 OH2 7830 8.014 7.250 14.012 -0.2223 0.3913 -0.5020 +65408TIP3 H1 7831 7.960 7.266 13.935 -0.2051 0.0005 -0.5948 +65408TIP3 H2 7832 7.958 7.275 14.086 0.2826 2.2523 -0.6874 +65409TIP3 OH2 7833 2.464 8.669 11.557 0.4247 0.1041 -0.3312 +65409TIP3 H1 7834 2.376 8.678 11.592 0.4092 -1.6088 0.1268 +65409TIP3 H2 7835 2.519 8.650 11.633 0.7333 -1.5113 -0.9180 +65410TIP3 OH2 7836 3.786 5.686 14.139 0.0199 -0.2736 -0.3804 +65410TIP3 H1 7837 3.876 5.653 14.146 0.2494 0.1976 -0.9653 +65410TIP3 H2 7838 3.732 5.619 14.180 0.5729 -0.8917 -0.6493 +65411TIP3 OH2 7839 2.998 8.231 14.713 0.5681 0.2472 -0.3227 +65411TIP3 H1 7840 2.976 8.167 14.644 -0.3096 -0.4043 0.5246 +65411TIP3 H2 7841 3.034 8.305 14.666 2.5563 -1.2368 -1.2889 +65412TIP3 OH2 7842 3.545 5.025 13.865 0.0862 0.1868 -0.4395 +65412TIP3 H1 7843 3.633 5.057 13.848 -0.3806 1.0725 -1.2823 +65412TIP3 H2 7844 3.521 5.065 13.949 1.3409 -1.9703 1.0606 +65413TIP3 OH2 7845 9.474 9.880 12.900 0.1422 -0.0767 -0.0066 +65413TIP3 H1 7846 9.438 9.920 12.821 -1.5395 2.0103 1.6903 +65413TIP3 H2 7847 9.397 9.847 12.947 0.4913 2.3612 2.5937 +65414TIP3 OH2 7848 11.602 9.286 13.521 0.2532 -0.0837 0.3018 +65414TIP3 H1 7849 11.597 9.317 13.612 -1.5346 0.8759 -0.0931 +65414TIP3 H2 7850 11.648 9.356 13.475 -0.3458 0.2080 0.1465 +65415TIP3 OH2 7851 5.940 0.465 11.252 0.2173 0.5922 -0.0029 +65415TIP3 H1 7852 5.939 0.431 11.163 -0.9129 1.5027 -0.3566 +65415TIP3 H2 7853 6.029 0.446 11.284 -0.1684 -2.1676 -0.3366 +65416TIP3 OH2 7854 1.600 7.136 12.624 0.3118 -0.0089 0.2841 +65416TIP3 H1 7855 1.640 7.208 12.574 1.9341 0.2761 1.8885 +65416TIP3 H2 7856 1.672 7.100 12.675 -0.5022 -2.6976 -0.3253 +65417TIP3 OH2 7857 6.782 1.152 13.825 0.0333 -0.1750 -0.5433 +65417TIP3 H1 7858 6.758 1.181 13.913 -0.6508 1.6293 -1.2710 +65417TIP3 H2 7859 6.854 1.210 13.799 2.0818 -2.4170 -0.2269 +65418TIP3 OH2 7860 9.128 5.598 11.301 0.2575 0.3572 -0.2134 +65418TIP3 H1 7861 9.083 5.566 11.223 -0.8755 -0.8565 0.8860 +65418TIP3 H2 7862 9.069 5.577 11.373 1.1775 1.6509 0.9595 +65419TIP3 OH2 7863 1.844 5.888 12.555 0.1560 0.3729 0.5846 +65419TIP3 H1 7864 1.881 5.853 12.636 1.1050 1.3010 0.5635 +65419TIP3 H2 7865 1.920 5.904 12.499 -0.5285 -1.1306 -0.8710 +65420TIP3 OH2 7866 3.599 6.737 8.784 0.2272 -0.4742 -0.2420 +65420TIP3 H1 7867 3.692 6.761 8.790 0.0952 -0.1759 0.8073 +65420TIP3 H2 7868 3.560 6.776 8.862 -1.3785 2.0443 -2.1376 +65421TIP3 OH2 7869 11.382 10.617 14.028 -0.2991 0.7105 0.0222 +65421TIP3 H1 7870 11.371 10.618 14.123 0.7726 1.2622 0.1476 +65421TIP3 H2 7871 11.376 10.709 14.001 -0.1609 0.6029 -0.3948 +65422TIP3 OH2 7872 3.892 8.871 10.110 -0.3441 0.6661 -0.2871 +65422TIP3 H1 7873 3.834 8.821 10.168 1.7240 -1.2847 0.2573 +65422TIP3 H2 7874 3.915 8.949 10.160 2.1677 -1.3986 2.1837 +65423TIP3 OH2 7875 7.290 0.551 8.712 -0.0666 0.0236 -0.4650 +65423TIP3 H1 7876 7.355 0.483 8.695 0.6727 0.1114 1.6626 +65423TIP3 H2 7877 7.218 0.505 8.755 0.2419 0.4813 0.5777 +65424TIP3 OH2 7878 6.281 0.118 13.013 -0.2723 -0.3029 0.8566 +65424TIP3 H1 7879 6.326 0.189 13.058 0.9986 -0.7249 0.3015 +65424TIP3 H2 7880 6.284 0.044 13.074 -0.5459 -0.2136 0.9747 +65425TIP3 OH2 7881 4.751 5.504 10.886 0.0874 -0.3849 -0.4436 +65425TIP3 H1 7882 4.813 5.531 10.953 -1.0065 -0.8476 0.7998 +65425TIP3 H2 7883 4.788 5.422 10.850 -0.4598 -1.4213 1.2597 +65426TIP3 OH2 7884 4.211 7.283 9.699 0.0105 -0.2504 0.2724 +65426TIP3 H1 7885 4.282 7.343 9.678 -1.2591 1.5223 0.7489 +65426TIP3 H2 7886 4.169 7.322 9.776 -2.1097 -0.6331 -0.6179 +65427TIP3 OH2 7887 1.147 0.236 14.464 -0.0128 0.2064 -0.5318 +65427TIP3 H1 7888 1.131 0.172 14.534 -0.0360 0.3374 -0.4180 +65427TIP3 H2 7889 1.241 0.253 14.469 0.3014 -1.0483 -1.6105 +65428TIP3 OH2 7890 4.851 1.923 12.271 -0.6078 -0.2922 -0.6383 +65428TIP3 H1 7891 4.915 1.895 12.205 -1.1591 -0.5657 -1.0655 +65428TIP3 H2 7892 4.846 2.018 12.261 -0.0863 -0.2352 -0.4288 +65429TIP3 OH2 7893 1.145 9.669 10.412 0.4071 0.0647 -0.3696 +65429TIP3 H1 7894 1.075 9.730 10.389 1.0065 0.2080 -1.9802 +65429TIP3 H2 7895 1.138 9.599 10.347 0.3200 -1.1163 0.8861 +65430TIP3 OH2 7896 1.151 6.304 8.376 -0.4899 0.0098 0.4550 +65430TIP3 H1 7897 1.093 6.379 8.386 0.7166 0.9040 1.0041 +65430TIP3 H2 7898 1.215 6.332 8.310 -0.3936 -0.7746 0.2073 +65431TIP3 OH2 7899 5.359 6.565 13.100 0.4040 -0.0420 -0.1600 +65431TIP3 H1 7900 5.373 6.541 13.008 -0.4704 0.7721 -0.5175 +65431TIP3 H2 7901 5.394 6.653 13.108 -0.9717 0.5246 -0.1250 +65432TIP3 OH2 7902 1.142 4.462 9.664 -0.3997 -0.6205 0.1076 +65432TIP3 H1 7903 1.167 4.500 9.580 3.8429 -0.9319 0.9865 +65432TIP3 H2 7904 1.133 4.537 9.723 0.7636 -0.5638 0.2371 +65433TIP3 OH2 7905 1.446 4.984 9.707 0.2331 0.0122 -0.5755 +65433TIP3 H1 7906 1.454 4.902 9.755 0.5013 -0.0255 -0.6847 +65433TIP3 H2 7907 1.353 4.993 9.689 -0.1978 1.0011 1.6993 +65434TIP3 OH2 7908 1.131 5.335 14.747 -0.3445 -0.0298 0.3553 +65434TIP3 H1 7909 1.062 5.401 14.740 -0.4997 -0.3042 -0.8671 +65434TIP3 H2 7910 1.154 5.314 14.656 -1.5957 -3.0207 0.6070 +65435TIP3 OH2 7911 4.241 3.609 13.099 0.1776 -0.0525 0.0928 +65435TIP3 H1 7912 4.289 3.674 13.049 0.0031 -0.2663 -0.3538 +65435TIP3 H2 7913 4.240 3.531 13.043 0.8329 -0.6136 0.8270 +65436TIP3 OH2 7914 6.156 1.275 16.399 0.1834 0.5714 -0.1572 +65436TIP3 H1 7915 6.144 1.332 16.323 -0.5211 0.0786 -0.4302 +65436TIP3 H2 7916 6.140 1.187 16.365 -2.9312 0.5092 1.0643 +65437TIP3 OH2 7917 8.200 2.704 10.863 -0.3820 0.2861 0.3459 +65437TIP3 H1 7918 8.180 2.770 10.929 0.6226 2.5207 -1.4131 +65437TIP3 H2 7919 8.116 2.661 10.846 -1.5359 2.4173 0.2755 +65438TIP3 OH2 7920 6.310 10.818 15.804 0.2898 -0.1825 -0.0329 +65438TIP3 H1 7921 6.306 10.881 15.732 -1.6930 1.8527 1.6765 +65438TIP3 H2 7922 6.394 10.835 15.846 0.5835 0.0282 -0.6933 +65439TIP3 OH2 7923 0.039 2.288 8.432 0.2198 0.3626 -0.2339 +65439TIP3 H1 7924 0.071 2.339 8.358 1.2126 -0.4295 -0.3831 +65439TIP3 H2 7925 -0.006 2.214 8.391 0.1466 0.3020 -0.0420 +65440TIP3 OH2 7926 6.600 3.300 11.652 -0.3197 -0.0251 -0.1226 +65440TIP3 H1 7927 6.687 3.307 11.613 0.2923 -1.6810 0.8202 +65440TIP3 H2 7928 6.600 3.364 11.723 0.1804 -0.0895 -0.0573 +65441TIP3 OH2 7929 6.509 0.173 16.046 0.1142 0.4836 -0.3719 +65441TIP3 H1 7930 6.494 0.138 15.958 -0.8990 -1.2747 0.4426 +65441TIP3 H2 7931 6.604 0.166 16.059 0.1256 -0.3697 -0.8784 +65442TIP3 OH2 7932 5.768 8.623 12.434 0.5488 0.4289 0.3018 +65442TIP3 H1 7933 5.861 8.642 12.436 0.3623 1.7142 -1.2185 +65442TIP3 H2 7934 5.751 8.576 12.515 2.2746 1.3212 1.2251 +65443TIP3 OH2 7935 5.265 9.971 8.959 0.4934 0.2231 -0.3459 +65443TIP3 H1 7936 5.284 9.954 8.867 1.5722 -1.0054 0.0807 +65443TIP3 H2 7937 5.346 10.007 8.994 0.5440 -0.6162 0.4275 +65444TIP3 OH2 7938 0.047 0.274 13.576 0.5443 -0.5644 0.4863 +65444TIP3 H1 7939 0.019 0.278 13.667 -1.0361 -0.6575 0.0437 +65444TIP3 H2 7940 0.139 0.300 13.577 0.1575 0.9079 1.9242 +65445TIP3 OH2 7941 5.031 10.094 10.776 -0.4012 0.0773 -0.0816 +65445TIP3 H1 7942 5.107 10.040 10.797 -1.3302 -0.3520 2.5983 +65445TIP3 H2 7943 5.043 10.119 10.684 1.5914 -2.1486 -0.5116 +65446TIP3 OH2 7944 9.827 6.846 7.963 0.2211 0.0205 0.2999 +65446TIP3 H1 7945 9.861 6.888 8.042 1.6091 -1.3918 0.5075 +65446TIP3 H2 7946 9.732 6.861 7.966 0.6571 3.5028 0.0718 +65447TIP3 OH2 7947 3.252 0.408 9.669 -0.5736 -0.1395 0.2264 +65447TIP3 H1 7948 3.190 0.340 9.695 -0.3055 -0.1484 0.8657 +65447TIP3 H2 7949 3.240 0.478 9.734 -0.1043 -0.0335 0.2024 +65448TIP3 OH2 7950 0.171 2.785 12.305 -0.0406 0.6512 0.5725 +65448TIP3 H1 7951 0.171 2.860 12.365 -0.6216 -0.7716 2.4666 +65448TIP3 H2 7952 0.079 2.759 12.299 -0.1401 1.3652 -1.8249 +65449TIP3 OH2 7953 2.851 11.261 11.014 -0.4179 -0.7201 -0.0210 +65449TIP3 H1 7954 2.800 11.336 10.982 0.1597 -0.3439 -0.0709 +65449TIP3 H2 7955 2.929 11.259 10.958 0.7558 0.1101 1.5255 +65450TIP3 OH2 7956 10.096 9.634 9.226 0.0141 -0.0077 0.3807 +65450TIP3 H1 7957 10.106 9.565 9.161 0.4989 -0.3217 0.7845 +65450TIP3 H2 7958 10.073 9.712 9.174 -1.9566 -0.7612 0.0439 +65451TIP3 OH2 7959 3.706 5.137 12.495 0.0406 0.0894 -0.1363 +65451TIP3 H1 7960 3.704 5.232 12.490 0.5740 0.2329 1.6133 +65451TIP3 H2 7961 3.651 5.108 12.422 1.0519 1.6782 -1.6017 +65452TIP3 OH2 7962 6.776 0.020 16.273 -0.5620 0.3338 0.0009 +65452TIP3 H1 7963 6.713 -0.045 16.242 -0.7433 0.4506 0.1226 +65452TIP3 H2 7964 6.759 0.098 16.220 1.0023 -0.3254 -1.5825 +65453TIP3 OH2 7965 6.409 11.162 13.544 0.7116 -0.1730 0.3277 +65453TIP3 H1 7966 6.412 11.164 13.448 0.5648 0.1669 0.3280 +65453TIP3 H2 7967 6.332 11.213 13.566 0.8023 -0.1682 0.6312 +65454TIP3 OH2 7968 8.351 1.859 10.543 -0.6724 -0.4365 0.1962 +65454TIP3 H1 7969 8.398 1.777 10.532 0.3271 0.1245 0.1623 +65454TIP3 H2 7970 8.415 1.919 10.582 -0.6075 1.0159 -1.9584 +65455TIP3 OH2 7971 10.489 7.403 13.725 -0.1633 -0.0754 0.2993 +65455TIP3 H1 7972 10.494 7.325 13.669 1.6601 0.2523 -0.0773 +65455TIP3 H2 7973 10.532 7.472 13.674 1.6059 0.2185 2.0534 +65456TIP3 OH2 7974 7.077 3.188 10.799 0.0526 0.7817 0.4252 +65456TIP3 H1 7975 6.997 3.230 10.832 -0.2254 1.4289 -1.0099 +65456TIP3 H2 7976 7.091 3.114 10.858 -1.5352 0.7355 0.7909 +65457TIP3 OH2 7977 5.351 0.639 16.042 0.1019 -0.3732 0.1428 +65457TIP3 H1 7978 5.429 0.589 16.021 0.3946 -0.0637 0.4844 +65457TIP3 H2 7979 5.363 0.665 16.134 -0.8087 -1.0874 0.4808 +65458TIP3 OH2 7980 7.851 8.839 10.127 0.3019 0.2707 -0.4151 +65458TIP3 H1 7981 7.929 8.884 10.160 0.4211 1.0014 -1.6241 +65458TIP3 H2 7982 7.804 8.810 10.205 1.7431 -0.1123 0.3299 +65459TIP3 OH2 7983 5.058 4.808 14.394 0.0926 -0.6863 0.3101 +65459TIP3 H1 7984 5.035 4.899 14.414 1.4475 -0.2456 -0.0205 +65459TIP3 H2 7985 5.095 4.774 14.475 -1.6849 -1.4227 0.8706 +65460TIP3 OH2 7986 1.601 3.961 7.938 -0.8962 -0.3099 -0.3420 +65460TIP3 H1 7987 1.518 3.947 7.984 -1.3699 0.7693 -0.8431 +65460TIP3 H2 7988 1.580 3.950 7.846 -1.1363 2.6671 -0.7177 +65461TIP3 OH2 7989 6.510 10.374 15.854 -0.3656 -0.2177 0.3578 +65461TIP3 H1 7990 6.483 10.289 15.888 0.2838 -1.4333 -1.9565 +65461TIP3 H2 7991 6.469 10.438 15.913 -1.8894 -2.0906 1.4347 +65462TIP3 OH2 7992 0.814 6.322 11.583 -0.0030 -0.3305 -0.0241 +65462TIP3 H1 7993 0.762 6.306 11.504 1.3093 -1.8660 -0.6358 +65462TIP3 H2 7994 0.843 6.235 11.610 1.7075 0.4033 0.6588 +65463TIP3 OH2 7995 7.932 1.508 12.261 0.6784 -0.4442 -0.4755 +65463TIP3 H1 7996 7.847 1.511 12.305 0.9677 -1.9150 0.2569 +65463TIP3 H2 7997 7.988 1.567 12.312 -0.0531 1.0542 -1.3645 +65464TIP3 OH2 7998 0.316 11.045 10.891 -0.5977 -0.3740 -0.2488 +65464TIP3 H1 7999 0.285 11.021 10.978 -1.8742 0.2948 -0.4870 +65464TIP3 H2 8000 0.256 11.114 10.862 -0.7322 -1.1528 -1.9930 +65465TIP3 OH2 8001 11.285 7.713 12.365 -0.3477 -0.0581 0.2060 +65465TIP3 H1 8002 11.240 7.629 12.361 0.5959 -0.6195 0.9504 +65465TIP3 H2 8003 11.329 7.713 12.450 0.6134 0.6727 -0.2663 +65466TIP3 OH2 8004 8.705 9.342 16.404 -0.0288 -0.6248 -0.1849 +65466TIP3 H1 8005 8.795 9.340 16.370 0.6394 -1.3396 1.4968 +65466TIP3 H2 8006 8.701 9.267 16.464 -1.1171 0.5560 1.2982 +65467TIP3 OH2 8007 1.095 7.240 10.860 -0.0555 -0.2781 -0.1630 +65467TIP3 H1 8008 1.044 7.257 10.939 1.2077 0.1145 0.5915 +65467TIP3 H2 8009 1.067 7.308 10.799 0.7805 1.0129 0.8446 +65468TIP3 OH2 8010 2.669 1.395 10.295 -0.4225 0.0795 0.1246 +65468TIP3 H1 8011 2.748 1.347 10.320 -1.5166 -2.2778 -0.7351 +65468TIP3 H2 8012 2.603 1.369 10.360 -0.9160 0.8793 -0.0369 +65469TIP3 OH2 8013 2.768 8.478 10.002 0.1908 -0.0508 -0.2714 +65469TIP3 H1 8014 2.751 8.560 9.956 -0.8478 0.4637 0.9529 +65469TIP3 H2 8015 2.832 8.502 10.070 -0.9042 0.0279 0.7733 +65470TIP3 OH2 8016 9.396 0.319 15.726 -0.8734 -0.2413 0.9645 +65470TIP3 H1 8017 9.323 0.370 15.691 -1.3393 -0.4592 1.5956 +65470TIP3 H2 8018 9.406 0.246 15.664 -1.6759 -0.6140 1.2580 +65471TIP3 OH2 8019 5.495 2.598 14.489 -0.0715 0.1762 -0.2385 +65471TIP3 H1 8020 5.507 2.558 14.575 0.9427 2.2138 0.6385 +65471TIP3 H2 8021 5.456 2.683 14.507 -0.8467 0.2165 -1.9142 +65472TIP3 OH2 8022 6.523 4.609 9.458 -0.7016 0.1193 0.6374 +65472TIP3 H1 8023 6.610 4.624 9.496 -0.3055 1.0938 -0.5761 +65472TIP3 H2 8024 6.498 4.694 9.422 -1.7822 -0.3672 0.2082 +65473TIP3 OH2 8025 8.835 7.443 14.463 0.1792 0.4604 0.4074 +65473TIP3 H1 8026 8.890 7.479 14.392 -0.0347 0.8091 0.4164 +65473TIP3 H2 8027 8.746 7.460 14.435 0.0298 -0.9873 -0.0734 +65474TIP3 OH2 8028 10.561 6.357 10.766 0.3076 -0.1736 -0.0991 +65474TIP3 H1 8029 10.544 6.312 10.682 -1.9105 0.7923 -0.2486 +65474TIP3 H2 8030 10.654 6.377 10.764 0.9148 -2.6715 -1.0502 +65475TIP3 OH2 8031 0.949 1.628 15.013 -0.0017 -0.3214 -0.0660 +65475TIP3 H1 8032 0.978 1.541 15.041 -1.4199 -0.8235 -0.0891 +65475TIP3 H2 8033 0.916 1.669 15.093 -0.2321 -0.1818 -0.2327 +65476TIP3 OH2 8034 10.125 5.428 8.379 -0.7695 -0.0390 0.1519 +65476TIP3 H1 8035 10.084 5.490 8.440 -0.0164 -0.9369 1.6372 +65476TIP3 H2 8036 10.169 5.483 8.314 -2.3901 0.9442 -0.1542 +65477TIP3 OH2 8037 2.014 6.709 10.196 0.2803 0.1126 -0.1538 +65477TIP3 H1 8038 1.970 6.793 10.208 -0.4393 -0.4189 1.1405 +65477TIP3 H2 8039 2.088 6.712 10.257 0.6801 0.0900 -0.6352 +65478TIP3 OH2 8040 3.815 2.392 8.038 0.1931 0.1482 0.0439 +65478TIP3 H1 8041 3.775 2.345 7.966 -2.1700 0.2385 1.1989 +65478TIP3 H2 8042 3.885 2.334 8.069 -0.4156 -1.0255 -0.7275 +65479TIP3 OH2 8043 8.923 10.224 8.604 0.0230 -0.0819 0.4761 +65479TIP3 H1 8044 8.891 10.252 8.518 2.6171 0.1833 -0.4904 +65479TIP3 H2 8045 8.866 10.151 8.628 -1.8223 0.9046 -0.6444 +65480TIP3 OH2 8046 8.741 5.960 12.339 -0.1205 0.2569 0.1491 +65480TIP3 H1 8047 8.653 5.994 12.320 0.0409 0.3231 -0.4874 +65480TIP3 H2 8048 8.726 5.872 12.374 -0.4564 0.3959 0.3619 +65481TIP3 OH2 8049 7.193 8.119 12.815 -0.4934 -0.9354 -0.2185 +65481TIP3 H1 8050 7.170 8.125 12.907 0.8277 -0.8295 0.1330 +65481TIP3 H2 8051 7.162 8.032 12.788 -2.2650 -0.3610 -0.1030 +65482TIP3 OH2 8052 6.149 5.807 15.646 -0.3426 -0.0789 0.2308 +65482TIP3 H1 8053 6.132 5.725 15.601 -1.4354 1.1669 -1.7858 +65482TIP3 H2 8054 6.071 5.824 15.697 -0.7330 0.3655 -0.4895 +65483TIP3 OH2 8055 11.334 6.594 12.256 -0.1580 -1.3072 -0.1408 +65483TIP3 H1 8056 11.400 6.662 12.259 -0.2551 -1.2166 -0.0692 +65483TIP3 H2 8057 11.384 6.513 12.244 -0.0444 -1.2229 -0.2464 +65484TIP3 OH2 8058 7.510 6.806 9.096 0.0285 -0.0318 0.0852 +65484TIP3 H1 8059 7.507 6.717 9.062 1.9211 -0.0378 -0.1745 +65484TIP3 H2 8060 7.554 6.798 9.181 -0.6723 0.5404 0.5189 +65485TIP3 OH2 8061 8.483 3.324 14.279 -0.3137 -0.0714 -0.3918 +65485TIP3 H1 8062 8.546 3.318 14.208 0.3503 0.3058 0.1566 +65485TIP3 H2 8063 8.507 3.253 14.339 -0.6276 -0.1440 -0.3490 +65486TIP3 OH2 8064 11.561 11.116 8.942 0.1421 -0.5552 0.4610 +65486TIP3 H1 8065 11.599 11.046 8.890 0.8275 -1.4807 2.1383 +65486TIP3 H2 8066 11.635 11.174 8.963 -0.1311 -0.1749 0.3931 +65487TIP3 OH2 8067 3.355 4.495 11.000 -0.0709 -0.4828 -0.5255 +65487TIP3 H1 8068 3.407 4.416 11.015 0.2392 -0.2442 -0.3502 +65487TIP3 H2 8069 3.267 4.471 11.030 0.1067 -0.6401 -0.1287 +65488TIP3 OH2 8070 5.263 7.665 9.683 -0.1882 0.4811 -0.0939 +65488TIP3 H1 8071 5.300 7.624 9.761 0.2590 1.4083 0.1941 +65488TIP3 H2 8072 5.227 7.592 9.632 -0.2846 -0.1616 0.8654 +65489TIP3 OH2 8073 3.865 3.416 14.341 -0.1209 -0.2874 -0.0627 +65489TIP3 H1 8074 3.932 3.408 14.273 1.1093 -0.4356 1.1294 +65489TIP3 H2 8075 3.783 3.400 14.295 0.7578 -1.4672 -1.3007 +65490TIP3 OH2 8076 7.008 5.611 11.935 0.4149 -0.1061 -0.1643 +65490TIP3 H1 8077 7.007 5.553 12.011 -0.2952 1.4698 1.0787 +65490TIP3 H2 8078 7.100 5.616 11.910 0.8196 0.2359 1.3069 +65491TIP3 OH2 8079 0.454 5.421 14.131 0.0131 0.3669 -0.0731 +65491TIP3 H1 8080 0.527 5.423 14.194 -0.8289 1.4195 0.9305 +65491TIP3 H2 8081 0.445 5.512 14.102 1.0657 -0.2589 -2.5970 +65492TIP3 OH2 8082 8.516 9.085 13.362 0.7338 0.9096 0.1882 +65492TIP3 H1 8083 8.471 9.052 13.440 1.6527 1.0336 0.7878 +65492TIP3 H2 8084 8.469 9.166 13.340 0.2970 0.7322 0.4452 +65493TIP3 OH2 8085 4.511 1.420 9.457 0.0724 -0.5026 -0.0333 +65493TIP3 H1 8086 4.550 1.493 9.505 0.7529 -1.2373 0.5506 +65493TIP3 H2 8087 4.559 1.416 9.375 0.1513 -0.3920 0.0078 +65494TIP3 OH2 8088 0.942 5.531 14.697 0.0593 0.0419 0.3571 +65494TIP3 H1 8089 0.847 5.525 14.685 -0.0646 0.9841 0.7766 +65494TIP3 H2 8090 0.972 5.583 14.622 -0.1053 1.8759 1.4892 +65495TIP3 OH2 8091 9.149 4.790 14.270 -0.1442 -0.1515 0.2177 +65495TIP3 H1 8092 9.099 4.717 14.308 -0.7474 -0.7336 -1.5947 +65495TIP3 H2 8093 9.162 4.765 14.179 2.0829 0.7526 0.2292 +65496TIP3 OH2 8094 5.207 0.059 14.576 0.3765 0.3761 0.9455 +65496TIP3 H1 8095 5.128 0.030 14.530 0.7902 1.2787 -0.4074 +65496TIP3 H2 8096 5.201 0.017 14.662 1.0288 -3.8797 -0.8149 +65497TIP3 OH2 8097 7.474 8.273 11.123 0.0469 0.8222 -0.9041 +65497TIP3 H1 8098 7.555 8.233 11.153 -0.6239 -0.1770 -0.3739 +65497TIP3 H2 8099 7.468 8.355 11.173 0.1503 0.3314 -0.0664 +65498TIP3 OH2 8100 7.361 0.142 7.772 0.0328 0.3421 -0.6170 +65498TIP3 H1 8101 7.415 0.075 7.731 -1.4102 -1.7840 0.7365 +65498TIP3 H2 8102 7.418 0.181 7.839 1.1124 1.0410 -1.8892 +65499TIP3 OH2 8103 0.871 7.155 9.115 -0.5533 -0.4023 0.5150 +65499TIP3 H1 8104 0.840 7.136 9.027 -0.3221 -2.0842 0.7652 +65499TIP3 H2 8105 0.892 7.248 9.113 -0.0205 -0.5178 -1.3699 +65500TIP3 OH2 8106 8.569 2.630 15.628 0.0100 0.3237 0.0890 +65500TIP3 H1 8107 8.593 2.679 15.707 -0.4760 0.8095 -0.0612 +65500TIP3 H2 8108 8.606 2.680 15.556 1.2154 -0.5793 0.0387 +65501TIP3 OH2 8109 5.487 8.180 11.344 0.0858 -0.3338 -0.2688 +65501TIP3 H1 8110 5.447 8.116 11.403 0.4877 -0.6714 -0.3625 +65501TIP3 H2 8111 5.414 8.215 11.293 -0.4858 0.9176 1.3208 +65502TIP3 OH2 8112 1.008 11.599 8.796 -0.3164 -0.7488 0.2255 +65502TIP3 H1 8113 1.050 11.683 8.814 -0.9118 -0.1390 -1.1389 +65502TIP3 H2 8114 1.081 11.537 8.789 0.2840 0.0544 -0.8528 +65503TIP3 OH2 8115 7.090 2.317 9.245 -0.3733 -0.6973 0.4665 +65503TIP3 H1 8116 7.058 2.272 9.323 -1.7603 -1.2602 -0.3865 +65503TIP3 H2 8117 7.011 2.340 9.196 0.4219 0.5270 -0.2987 +65504TIP3 OH2 8118 9.967 1.572 14.046 0.1145 -0.1270 0.3511 +65504TIP3 H1 8119 9.964 1.660 14.008 -2.3200 0.9005 2.5867 +65504TIP3 H2 8120 9.943 1.513 13.975 -1.6322 1.4188 -0.4014 +65505TIP3 OH2 8121 9.462 11.335 15.748 0.5408 -0.5304 -0.3326 +65505TIP3 H1 8122 9.493 11.316 15.660 0.7633 -2.9171 0.1926 +65505TIP3 H2 8123 9.535 11.310 15.805 0.7482 1.8099 0.5478 +65506TIP3 OH2 8124 7.919 8.081 11.736 0.2290 -0.0344 -0.5971 +65506TIP3 H1 8125 7.977 8.039 11.800 1.0620 0.8914 -0.7293 +65506TIP3 H2 8126 7.916 8.019 11.663 1.1795 -0.0450 -0.6479 +65507TIP3 OH2 8127 3.311 9.035 14.663 0.0452 0.0227 -0.6170 +65507TIP3 H1 8128 3.340 8.972 14.597 -0.9307 0.1745 -1.1983 +65507TIP3 H2 8129 3.277 9.109 14.613 -0.4398 0.2652 0.0575 +65508TIP3 OH2 8130 1.994 2.573 10.466 0.4539 -0.1452 0.4066 +65508TIP3 H1 8131 1.948 2.613 10.540 0.1702 -2.1859 1.3817 +65508TIP3 H2 8132 2.081 2.613 10.468 -0.1811 1.2870 0.6007 +65509TIP3 OH2 8133 8.133 3.836 12.807 -0.5931 0.1506 -0.2844 +65509TIP3 H1 8134 8.154 3.761 12.752 -1.4321 -0.8959 0.7745 +65509TIP3 H2 8135 8.140 3.803 12.896 0.2066 1.6694 0.2580 +65510TIP3 OH2 8136 7.101 11.600 11.928 -0.5789 0.2013 0.4112 +65510TIP3 H1 8137 7.107 11.506 11.942 -1.9263 -0.1172 -0.9265 +65510TIP3 H2 8138 7.014 11.614 11.891 0.1563 1.7763 -0.8533 +65511TIP3 OH2 8139 4.342 1.991 12.149 0.4150 -0.0363 0.0889 +65511TIP3 H1 8140 4.273 1.932 12.179 -0.2430 0.9970 0.6565 +65511TIP3 H2 8141 4.413 1.933 12.120 -0.8557 -1.1266 -0.9333 +65512TIP3 OH2 8142 10.706 0.382 12.172 0.0975 -0.4335 -0.1094 +65512TIP3 H1 8143 10.670 0.367 12.259 -0.8010 -1.8466 -0.6918 +65512TIP3 H2 8144 10.647 0.446 12.132 0.2107 -0.1811 0.1231 +65513TIP3 OH2 8145 6.262 5.183 13.115 -0.7218 -0.3829 0.1396 +65513TIP3 H1 8146 6.223 5.270 13.128 0.7560 0.1056 1.6915 +65513TIP3 H2 8147 6.268 5.173 13.020 -1.2835 1.0446 -0.0745 +65514TIP3 OH2 8148 7.369 7.536 12.351 0.6723 -0.2362 -0.6224 +65514TIP3 H1 8149 7.324 7.616 12.375 2.2004 0.4195 0.2131 +65514TIP3 H2 8150 7.454 7.566 12.316 0.3193 -1.3836 -2.6300 +65515TIP3 OH2 8151 3.376 6.624 14.193 0.4249 0.3621 0.1161 +65515TIP3 H1 8152 3.310 6.665 14.248 1.6960 0.9381 1.2498 +65515TIP3 H2 8153 3.457 6.629 14.243 1.3809 -0.2208 -1.2873 +65516TIP3 OH2 8154 7.448 1.124 11.253 -0.2367 0.6115 0.0732 +65516TIP3 H1 8155 7.473 1.039 11.289 1.0759 0.8605 -0.1934 +65516TIP3 H2 8156 7.407 1.170 11.327 -0.3934 -0.0199 0.3861 +65517TIP3 OH2 8157 1.324 8.072 11.585 0.3210 -0.2653 -0.3137 +65517TIP3 H1 8158 1.364 7.990 11.556 0.0124 -1.0693 1.3858 +65517TIP3 H2 8159 1.308 8.121 11.504 1.7759 -1.2786 -1.2660 +65518TIP3 OH2 8160 0.282 1.395 12.312 0.1297 0.4997 -0.5007 +65518TIP3 H1 8161 0.326 1.322 12.355 0.0490 0.9547 0.3676 +65518TIP3 H2 8162 0.336 1.415 12.236 -0.3419 -1.0680 -1.2862 +65519TIP3 OH2 8163 1.304 9.405 12.977 0.5374 0.6884 0.3795 +65519TIP3 H1 8164 1.396 9.395 13.002 0.6043 0.4965 0.0549 +65519TIP3 H2 8165 1.255 9.367 13.050 0.6911 1.4402 0.8931 +65520TIP3 OH2 8166 0.904 7.849 11.450 0.2910 -0.0915 -0.1463 +65520TIP3 H1 8167 0.986 7.850 11.400 0.5094 0.6668 0.2110 +65520TIP3 H2 8168 0.873 7.758 11.444 1.0125 -0.3197 -0.5199 +65521TIP3 OH2 8169 4.464 0.311 10.612 0.1570 0.8104 -0.1788 +65521TIP3 H1 8170 4.413 0.247 10.562 0.5484 1.0244 -0.8654 +65521TIP3 H2 8171 4.476 0.384 10.552 0.2396 1.2750 0.3934 +65522TIP3 OH2 8172 1.914 3.928 10.600 0.6962 0.0312 -0.7965 +65522TIP3 H1 8173 1.959 3.976 10.530 1.3984 0.0610 -0.3256 +65522TIP3 H2 8174 1.943 3.970 10.681 1.1998 -1.0768 -0.3827 +65523TIP3 OH2 8175 7.778 6.943 11.767 0.4072 0.2864 0.2373 +65523TIP3 H1 8176 7.759 6.908 11.680 1.0971 0.5786 -0.0391 +65523TIP3 H2 8177 7.871 6.926 11.780 0.3218 0.2957 0.9025 +65524TIP3 OH2 8178 0.390 2.169 15.445 -0.3465 0.3812 -0.0318 +65524TIP3 H1 8179 0.359 2.132 15.528 -0.5698 -1.2296 -0.8105 +65524TIP3 H2 8180 0.440 2.246 15.471 1.0747 -1.0481 1.7360 +65525TIP3 OH2 8181 8.867 10.792 16.160 -0.2390 0.1775 -0.2667 +65525TIP3 H1 8182 8.908 10.865 16.205 -0.0927 0.7007 -1.2302 +65525TIP3 H2 8183 8.936 10.727 16.152 -0.0936 0.3369 -0.3040 +65526TIP3 OH2 8184 2.017 1.997 11.019 -0.2419 0.0073 -0.1366 +65526TIP3 H1 8185 2.028 1.912 11.061 -0.0398 0.0191 -0.1654 +65526TIP3 H2 8186 2.088 2.002 10.955 -2.5125 -1.5196 -3.0323 +65527TIP3 OH2 8187 3.720 7.686 11.602 -0.0743 0.1349 -0.4428 +65527TIP3 H1 8188 3.746 7.774 11.627 -0.6647 0.6673 -1.6529 +65527TIP3 H2 8189 3.654 7.698 11.534 0.8184 -1.2452 -1.6004 +65528TIP3 OH2 8190 0.375 5.406 11.147 0.4023 0.0415 -0.6904 +65528TIP3 H1 8191 0.407 5.392 11.236 1.1626 2.7199 -0.4549 +65528TIP3 H2 8192 0.295 5.354 11.142 -0.5342 1.0128 2.1281 +65529TIP3 OH2 8193 5.870 5.192 9.251 -0.4136 0.4704 -0.1335 +65529TIP3 H1 8194 5.783 5.153 9.261 -0.3374 -1.0256 -3.8002 +65529TIP3 H2 8195 5.872 5.223 9.161 1.9753 2.9469 0.6538 +65530TIP3 OH2 8196 3.855 8.654 13.608 -0.1004 -0.5595 0.3445 +65530TIP3 H1 8197 3.814 8.636 13.524 -2.7073 0.8130 1.1997 +65530TIP3 H2 8198 3.900 8.737 13.597 -0.8768 -0.1192 0.3928 +65531TIP3 OH2 8199 5.429 7.820 10.042 0.6008 -0.2206 -0.4523 +65531TIP3 H1 8200 5.386 7.763 9.978 0.3244 -0.4688 -0.0468 +65531TIP3 H2 8201 5.427 7.907 10.002 0.8670 -0.4596 -0.9981 +65532TIP3 OH2 8202 3.683 6.319 14.716 -0.0444 0.7976 -0.3430 +65532TIP3 H1 8203 3.723 6.319 14.629 0.5177 0.1539 -0.0896 +65532TIP3 H2 8204 3.592 6.343 14.700 -1.0880 -3.2022 -1.6766 +65533TIP3 OH2 8205 5.093 2.602 13.140 -0.2306 0.0599 0.1592 +65533TIP3 H1 8206 5.042 2.681 13.154 -1.6422 -0.5875 -1.0761 +65533TIP3 H2 8207 5.068 2.544 13.213 -0.3267 0.2091 0.2445 +65534TIP3 OH2 8208 10.772 2.433 12.395 -0.5897 -0.1563 -0.1660 +65534TIP3 H1 8209 10.679 2.448 12.381 -0.4698 -0.8517 -1.8921 +65534TIP3 H2 8210 10.776 2.377 12.473 -1.6637 -0.6872 -0.4714 +65535TIP3 OH2 8211 5.988 2.821 13.350 0.1281 -0.1214 0.2917 +65535TIP3 H1 8212 6.046 2.893 13.324 0.3322 -0.0071 1.0168 +65535TIP3 H2 8213 6.002 2.813 13.445 -1.7704 0.5687 0.6658 +65536TIP3 OH2 8214 10.250 6.557 7.613 0.7013 -0.5813 0.4272 +65536TIP3 H1 8215 10.201 6.537 7.534 0.0917 -2.8041 1.2975 +65536TIP3 H2 8216 10.336 6.517 7.599 2.0330 2.3779 -0.6468 +65537TIP3 OH2 8217 6.684 10.189 12.112 0.0873 -0.7440 -0.3403 +65537TIP3 H1 8218 6.620 10.145 12.057 0.2652 -0.3845 -0.8452 +65537TIP3 H2 8219 6.762 10.198 12.057 0.0515 0.2001 -0.2636 +65538TIP3 OH2 8220 6.504 9.971 9.983 0.0599 -0.5162 -0.7402 +65538TIP3 H1 8221 6.534 9.963 10.074 0.0045 -0.5055 -0.7207 +65538TIP3 H2 8222 6.442 10.043 9.984 -1.4801 -1.7874 -0.3937 +65539TIP3 OH2 8223 10.007 6.936 12.633 0.8054 0.1056 -0.1815 +65539TIP3 H1 8224 9.963 6.858 12.667 0.5123 -0.2771 -1.3793 +65539TIP3 H2 8225 10.047 6.906 12.551 0.4531 1.2815 -0.8024 +65540TIP3 OH2 8226 9.099 7.764 12.759 0.5231 -0.0854 0.3418 +65540TIP3 H1 8227 9.102 7.775 12.854 1.5566 -2.3989 0.6466 +65540TIP3 H2 8228 9.127 7.849 12.724 -2.7520 1.8494 1.9286 +65541TIP3 OH2 8229 3.152 10.423 12.409 0.2475 0.5588 0.4738 +65541TIP3 H1 8230 3.174 10.516 12.406 -1.2500 0.9410 0.1661 +65541TIP3 H2 8231 3.156 10.395 12.318 2.1742 -0.0979 0.7126 +65542TIP3 OH2 8232 7.540 0.405 15.620 0.6517 0.0012 0.0118 +65542TIP3 H1 8233 7.594 0.333 15.588 -1.4622 -1.3618 -0.7564 +65542TIP3 H2 8234 7.486 0.429 15.544 -2.0378 -0.9250 1.5103 +65543TIP3 OH2 8235 3.236 8.468 10.991 0.4513 -0.2703 0.4228 +65543TIP3 H1 8236 3.142 8.478 10.980 0.8260 2.2680 -1.0775 +65543TIP3 H2 8237 3.262 8.405 10.924 -0.2547 -1.8767 1.5835 +65544TIP3 OH2 8238 5.634 1.255 15.962 -0.2078 -0.0252 0.0687 +65544TIP3 H1 8239 5.610 1.263 16.055 -0.2818 1.8631 -0.0770 +65544TIP3 H2 8240 5.628 1.161 15.944 -2.3361 -0.2196 1.4033 +65545TIP3 OH2 8241 11.536 5.491 10.994 0.6161 -0.3101 0.4222 +65545TIP3 H1 8242 11.453 5.459 10.961 -0.8499 3.3875 -0.0165 +65545TIP3 H2 8243 11.600 5.465 10.927 -0.3632 -2.1756 0.1689 +65546TIP3 OH2 8244 4.484 2.634 14.678 0.1086 -0.1129 -0.2489 +65546TIP3 H1 8245 4.426 2.704 14.650 0.5632 0.6176 0.5914 +65546TIP3 H2 8246 4.566 2.652 14.631 0.9358 1.2257 1.5748 +65547TIP3 OH2 8247 6.171 9.895 12.559 0.5701 0.4976 0.3857 +65547TIP3 H1 8248 6.076 9.894 12.574 0.5842 -1.1211 0.5749 +65547TIP3 H2 8249 6.187 9.979 12.516 -1.0593 0.4920 -0.3306 +65548TIP3 OH2 8250 0.816 3.321 10.490 0.2277 0.3278 -0.1756 +65548TIP3 H1 8251 0.787 3.366 10.411 0.2535 0.6950 0.0222 +65548TIP3 H2 8252 0.738 3.276 10.523 0.4641 -0.7297 -1.0038 +65549TIP3 OH2 8253 0.108 1.444 13.057 -0.1629 0.0152 -0.5529 +65549TIP3 H1 8254 0.044 1.372 13.061 -1.1240 0.6776 -2.6849 +65549TIP3 H2 8255 0.175 1.413 12.996 0.5041 0.1343 0.1129 +65550TIP3 OH2 8256 2.968 3.524 14.095 -0.1277 0.3580 0.2725 +65550TIP3 H1 8257 2.889 3.558 14.138 -1.1590 -2.6417 1.0304 +65550TIP3 H2 8258 2.941 3.440 14.059 2.5501 -0.4251 -0.1484 +65551TIP3 OH2 8259 10.928 10.363 10.666 0.0768 0.5610 -0.0638 +65551TIP3 H1 8260 10.851 10.378 10.720 0.9023 -1.4702 1.8229 +65551TIP3 H2 8261 10.894 10.350 10.577 -1.4039 2.9841 0.0554 +65552TIP3 OH2 8262 0.756 3.787 10.861 -0.1208 -0.0446 -0.3957 +65552TIP3 H1 8263 0.737 3.754 10.949 0.8030 0.0239 -0.1575 +65552TIP3 H2 8264 0.851 3.782 10.854 0.1086 2.5906 -0.3151 +65553TIP3 OH2 8265 11.038 9.493 9.188 -0.6126 0.7687 0.2093 +65553TIP3 H1 8266 11.013 9.430 9.121 0.4163 -0.0961 0.6132 +65553TIP3 H2 8267 11.110 9.451 9.236 0.3205 2.3575 0.2969 +65554TIP3 OH2 8268 8.279 5.402 13.374 -0.0501 0.0576 0.0173 +65554TIP3 H1 8269 8.234 5.445 13.446 -0.8564 -0.1412 -0.3576 +65554TIP3 H2 8270 8.370 5.431 13.381 -0.6269 2.1294 -0.4318 +65555TIP3 OH2 8271 11.008 3.352 9.926 -0.5018 0.2207 0.7141 +65555TIP3 H1 8272 11.013 3.275 9.982 1.3239 -0.2959 -0.0612 +65555TIP3 H2 8273 11.032 3.425 9.983 -2.1053 0.2291 1.4184 +65556TIP3 OH2 8274 8.469 0.213 9.321 0.2635 0.0092 -0.2725 +65556TIP3 H1 8275 8.509 0.300 9.324 -1.0532 0.6267 1.2541 +65556TIP3 H2 8276 8.521 0.160 9.381 -0.2878 0.4086 0.5833 +65557TIP3 OH2 8277 9.048 9.931 14.862 0.0576 0.4837 -0.1000 +65557TIP3 H1 8278 8.999 9.890 14.933 0.5306 1.3015 0.7256 +65557TIP3 H2 8279 9.108 9.864 14.832 -0.8070 -0.1798 -0.3851 +65558TIP3 OH2 8280 2.019 9.705 13.742 -0.2778 -0.5344 -0.1341 +65558TIP3 H1 8281 1.926 9.720 13.756 -0.3140 -1.0988 0.2672 +65558TIP3 H2 8282 2.038 9.749 13.659 -0.9953 -0.7799 -0.4367 +65559TIP3 OH2 8283 10.224 4.374 10.679 -0.3404 -0.2043 -0.1437 +65559TIP3 H1 8284 10.295 4.331 10.726 1.4330 1.7290 -0.9292 +65559TIP3 H2 8285 10.253 4.378 10.588 -1.8565 -0.1488 -0.6578 +65560TIP3 OH2 8286 6.578 2.200 9.214 -0.5666 0.2968 0.5679 +65560TIP3 H1 8287 6.492 2.217 9.254 -1.0028 0.8537 -0.5651 +65560TIP3 H2 8288 6.590 2.272 9.152 -0.3485 -1.0417 -1.0170 +65561TIP3 OH2 8289 0.648 3.219 9.195 0.0138 0.3339 -0.9252 +65561TIP3 H1 8290 0.653 3.156 9.267 -0.3161 1.0366 -0.2732 +65561TIP3 H2 8291 0.594 3.290 9.229 1.4936 1.6158 -1.1532 +65562TIP3 OH2 8292 1.494 6.384 10.197 0.4212 0.4287 0.1554 +65562TIP3 H1 8293 1.551 6.460 10.183 2.9126 -0.8545 2.3804 +65562TIP3 H2 8294 1.442 6.408 10.274 -0.2166 0.5777 -0.3094 +65563TIP3 OH2 8295 7.906 1.756 14.831 0.3025 0.8831 -0.1008 +65563TIP3 H1 8296 7.931 1.754 14.923 0.4163 0.0177 -0.1440 +65563TIP3 H2 8297 7.818 1.794 14.831 0.2084 0.6738 0.3913 +65564TIP3 OH2 8298 1.304 6.683 12.385 -0.0807 -0.0894 -0.6301 +65564TIP3 H1 8299 1.325 6.762 12.336 0.7068 -1.3629 -2.4793 +65564TIP3 H2 8300 1.245 6.634 12.327 -1.1940 -0.5008 0.8127 +65565TIP3 OH2 8301 2.371 7.303 11.149 -0.2390 0.4586 -0.0563 +65565TIP3 H1 8302 2.304 7.372 11.153 0.5994 1.2709 2.2029 +65565TIP3 H2 8303 2.453 7.351 11.138 0.1999 -0.3179 -0.1865 +65566TIP3 OH2 8304 1.244 3.606 7.388 0.7278 0.2785 -0.0489 +65566TIP3 H1 8305 1.291 3.655 7.321 1.0523 0.7311 0.5043 +65566TIP3 H2 8306 1.161 3.652 7.398 0.9301 0.5825 0.2899 +65567TIP3 OH2 8307 5.666 9.581 10.980 -0.7073 1.0294 -0.1517 +65567TIP3 H1 8308 5.695 9.555 10.893 -2.2232 0.8960 -0.6542 +65567TIP3 H2 8309 5.745 9.581 11.033 0.3052 1.4395 -1.5985 +65568TIP3 OH2 8310 6.105 10.236 8.588 -0.6223 0.4719 -0.2286 +65568TIP3 H1 8311 6.092 10.167 8.653 0.5758 -0.1343 -0.6031 +65568TIP3 H2 8312 6.057 10.207 8.511 -0.0102 -0.0230 -0.4313 +65569TIP3 OH2 8313 10.494 6.731 11.725 -0.0682 0.2255 -0.1245 +65569TIP3 H1 8314 10.419 6.683 11.691 -0.3587 -0.0789 0.9143 +65569TIP3 H2 8315 10.510 6.800 11.661 0.5901 -1.4625 -1.8585 +65570TIP3 OH2 8316 6.732 8.386 9.623 -0.1348 -0.5859 -0.1459 +65570TIP3 H1 8317 6.804 8.376 9.686 0.1199 1.6268 0.0050 +65570TIP3 H2 8318 6.774 8.372 9.538 0.8361 1.7891 -0.1484 +65571TIP3 OH2 8319 3.654 6.837 12.691 0.2690 0.3031 0.4666 +65571TIP3 H1 8320 3.709 6.853 12.615 -1.0973 3.1922 -0.0401 +65571TIP3 H2 8321 3.626 6.746 12.682 0.8326 0.3186 -2.0213 +65572TIP3 OH2 8322 4.182 1.376 12.488 -0.5747 0.0392 -0.0057 +65572TIP3 H1 8323 4.088 1.393 12.494 -0.5743 0.5399 -1.1748 +65572TIP3 H2 8324 4.223 1.462 12.498 -0.2780 -0.0603 -0.3407 +65573TIP3 OH2 8325 4.321 7.792 10.431 -0.7466 0.3684 0.4636 +65573TIP3 H1 8326 4.345 7.871 10.480 -2.5961 2.2834 -1.4701 +65573TIP3 H2 8327 4.333 7.817 10.339 -1.5622 -1.5706 -0.2218 +65574TIP3 OH2 8328 2.650 8.893 8.854 -0.2850 0.2696 0.2086 +65574TIP3 H1 8329 2.619 8.925 8.769 -1.2753 0.2569 0.5555 +65574TIP3 H2 8330 2.729 8.944 8.871 -1.4157 2.0621 0.4038 +65575TIP3 OH2 8331 8.770 11.614 11.192 0.3590 -0.0409 -0.6118 +65575TIP3 H1 8332 8.682 11.608 11.228 -0.3043 0.3487 -2.0754 +65575TIP3 H2 8333 8.825 11.568 11.255 -0.9023 -0.3715 0.2883 +65576TIP3 OH2 8334 8.770 8.108 11.304 -0.5989 0.0204 0.0029 +65576TIP3 H1 8335 8.681 8.095 11.336 -0.6721 -1.7917 -0.8026 +65576TIP3 H2 8336 8.779 8.203 11.293 -1.7210 0.4058 2.0134 +65577TIP3 OH2 8337 0.757 1.258 11.331 -0.6630 0.7866 0.1672 +65577TIP3 H1 8338 0.762 1.173 11.375 -0.3291 1.4203 1.4009 +65577TIP3 H2 8339 0.793 1.242 11.244 0.6071 -0.0559 0.8168 +65578TIP3 OH2 8340 10.516 10.490 12.009 -0.6978 -0.6139 0.4137 +65578TIP3 H1 8341 10.506 10.545 11.931 -2.5949 -0.5275 0.6686 +65578TIP3 H2 8342 10.593 10.525 12.053 -0.6193 0.4640 -0.5258 +65579TIP3 OH2 8343 5.430 3.324 11.879 -0.5331 -0.0945 -0.1251 +65579TIP3 H1 8344 5.337 3.346 11.873 -0.8871 -0.9452 1.5511 +65579TIP3 H2 8345 5.475 3.394 11.831 -2.0831 -0.3652 -2.0848 +65580TIP3 OH2 8346 9.560 4.957 10.769 -0.0993 -0.4058 -0.4501 +65580TIP3 H1 8347 9.615 5.006 10.830 1.3439 -2.8081 0.3570 +65580TIP3 H2 8348 9.617 4.937 10.695 -0.9192 -0.1247 -1.1782 +65581TIP3 OH2 8349 1.181 5.286 9.542 -0.1597 -0.2264 -0.4633 +65581TIP3 H1 8350 1.229 5.352 9.492 -0.3589 1.4770 1.4784 +65581TIP3 H2 8351 1.109 5.334 9.583 -1.2457 -1.9803 -0.2148 +65582TIP3 OH2 8352 10.862 7.679 10.394 -0.2968 -0.1102 0.4134 +65582TIP3 H1 8353 10.855 7.584 10.405 -2.2376 0.0326 0.7628 +65582TIP3 H2 8354 10.775 7.712 10.419 0.2367 1.7209 -0.0539 +65583TIP3 OH2 8355 6.263 9.862 9.185 0.3344 -0.1281 -0.0418 +65583TIP3 H1 8356 6.318 9.796 9.142 -0.9205 -0.6102 -0.9798 +65583TIP3 H2 8357 6.324 9.928 9.216 1.4627 -0.8029 -0.7658 +65584TIP3 OH2 8358 1.770 3.519 9.565 0.5424 -0.0343 -0.0838 +65584TIP3 H1 8359 1.779 3.544 9.473 1.9031 -1.8569 -0.5109 +65584TIP3 H2 8360 1.840 3.568 9.610 -0.2020 0.9530 0.0301 +65585TIP3 OH2 8361 11.303 3.791 9.227 0.1458 0.1270 0.5219 +65585TIP3 H1 8362 11.290 3.872 9.178 0.5794 -0.3736 -0.4781 +65585TIP3 H2 8363 11.387 3.803 9.271 -0.1604 0.5155 1.0020 +65586TIP3 OH2 8364 5.702 6.811 9.921 -0.2877 -0.6475 -0.3190 +65586TIP3 H1 8365 5.646 6.754 9.868 -0.3216 0.4347 -1.4948 +65586TIP3 H2 8366 5.662 6.898 9.914 0.8570 -0.0890 -0.1893 +65587TIP3 OH2 8367 5.950 0.694 16.377 0.4131 0.1048 0.1308 +65587TIP3 H1 8368 5.895 0.615 16.376 -0.0788 0.3904 -2.0664 +65587TIP3 H2 8369 5.891 0.765 16.352 1.3126 0.7939 -0.1011 +65588TIP3 OH2 8370 0.058 8.210 14.078 0.1769 -0.1040 -0.1668 +65588TIP3 H1 8371 0.012 8.278 14.126 -0.0719 -0.0931 -0.4181 +65588TIP3 H2 8372 0.038 8.129 14.125 0.0152 -0.0807 -0.1982 +65589TIP3 OH2 8373 9.245 8.579 14.023 -0.4185 0.0743 -0.7818 +65589TIP3 H1 8374 9.267 8.532 14.103 0.2028 -1.7154 -1.9197 +65589TIP3 H2 8375 9.153 8.601 14.032 -0.5171 -0.6697 0.1542 +65590TIP3 OH2 8376 8.131 4.085 10.307 -0.7873 0.7253 -0.3209 +65590TIP3 H1 8377 8.145 4.055 10.397 1.2551 -0.0228 -0.8187 +65590TIP3 H2 8378 8.110 4.005 10.259 -0.7762 0.9552 -0.7056 +65591TIP3 OH2 8379 8.100 5.587 9.646 -0.0583 0.5297 0.6769 +65591TIP3 H1 8380 8.028 5.568 9.586 1.2258 -2.2152 -0.1669 +65591TIP3 H2 8381 8.175 5.604 9.588 0.3638 1.6821 1.5328 +65592TIP3 OH2 8382 11.167 6.267 8.041 0.2837 -0.1141 -0.1606 +65592TIP3 H1 8383 11.155 6.172 8.046 -1.9353 0.1711 1.2937 +65592TIP3 H2 8384 11.108 6.294 7.971 -0.2983 0.3441 0.5025 +65593TIP3 OH2 8385 4.830 9.416 15.691 0.0814 0.0770 -0.3239 +65593TIP3 H1 8386 4.868 9.353 15.629 -0.2638 -0.6156 0.1603 +65593TIP3 H2 8387 4.886 9.493 15.683 0.9480 -0.5440 -0.4115 +65594TIP3 OH2 8388 8.325 10.560 11.487 -0.1068 0.1348 -0.3239 +65594TIP3 H1 8389 8.416 10.551 11.512 0.2509 0.7980 -1.3309 +65594TIP3 H2 8390 8.316 10.650 11.458 -0.5495 -0.4716 -2.2485 +65595TIP3 OH2 8391 2.873 2.985 11.449 0.0558 0.2487 0.0132 +65595TIP3 H1 8392 2.869 2.889 11.458 1.5504 0.2794 1.4619 +65595TIP3 H2 8393 2.809 3.017 11.512 -0.3018 0.2178 -0.3302 +65596TIP3 OH2 8394 4.575 11.256 8.493 -0.4195 -0.7753 -0.1418 +65596TIP3 H1 8395 4.483 11.282 8.486 -0.4479 -1.0392 -0.8429 +65596TIP3 H2 8396 4.619 11.304 8.423 -0.0116 -0.6187 0.2173 +65597TIP3 OH2 8397 1.255 9.428 14.904 0.1982 -0.0576 -0.0435 +65597TIP3 H1 8398 1.287 9.498 14.962 -0.5971 0.2736 0.0034 +65597TIP3 H2 8399 1.240 9.471 14.820 -0.2710 -0.1790 -0.0216 +65598TIP3 OH2 8400 11.371 0.823 13.601 0.5096 0.6290 -0.0774 +65598TIP3 H1 8401 11.350 0.730 13.594 1.1101 0.2644 2.2558 +65598TIP3 H2 8402 11.405 0.846 13.514 0.6869 -1.3911 -0.5934 +65599TIP3 OH2 8403 6.914 11.610 9.470 -0.0451 -0.3946 0.0805 +65599TIP3 H1 8404 6.943 11.672 9.403 -1.5368 0.9119 0.5808 +65599TIP3 H2 8405 6.995 11.579 9.511 0.8177 -0.1206 -1.3392 +65600TIP3 OH2 8406 3.570 11.216 14.502 -0.3607 0.1228 -0.4989 +65600TIP3 H1 8407 3.616 11.252 14.427 -1.9536 0.7318 -1.2386 +65600TIP3 H2 8408 3.638 11.196 14.565 0.9132 0.7210 -1.6400 +65601TIP3 OH2 8409 10.814 9.538 12.832 -0.3925 -0.3285 -0.0500 +65601TIP3 H1 8410 10.885 9.598 12.811 -1.2919 0.3678 -1.1605 +65601TIP3 H2 8411 10.814 9.474 12.761 0.4628 -1.6016 1.0416 +65602TIP3 OH2 8412 9.403 11.281 10.218 0.7590 -0.9320 0.6445 +65602TIP3 H1 8413 9.477 11.340 10.232 0.5821 -0.7365 0.7587 +65602TIP3 H2 8414 9.350 11.290 10.297 -0.5012 0.5492 -0.2956 +65603TIP3 OH2 8415 8.165 8.523 13.411 0.3414 -0.4280 -0.2980 +65603TIP3 H1 8416 8.127 8.576 13.481 -1.1404 -2.4764 0.5736 +65603TIP3 H2 8417 8.256 8.512 13.436 -0.1890 -1.2332 1.4721 +65604TIP3 OH2 8418 -0.032 7.687 14.936 -0.7718 0.6535 0.3821 +65604TIP3 H1 8419 0.008 7.609 14.974 0.1048 0.6690 -0.4534 +65604TIP3 H2 8420 0.039 7.751 14.934 -0.5348 0.4187 -1.9309 +65605TIP3 OH2 8421 4.910 0.347 15.235 0.0540 -0.1927 0.2386 +65605TIP3 H1 8422 4.910 0.302 15.150 -2.3044 1.4296 -0.7289 +65605TIP3 H2 8423 4.946 0.433 15.216 0.9315 -0.3231 1.2462 +65606TIP3 OH2 8424 5.796 6.025 10.387 -0.5494 0.5117 0.6745 +65606TIP3 H1 8425 5.717 5.989 10.429 -0.4116 -1.9584 -0.9396 +65606TIP3 H2 8426 5.762 6.080 10.316 -1.0808 -2.7385 -1.8495 +65607TIP3 OH2 8427 6.208 3.089 8.951 0.4222 0.0191 -0.2684 +65607TIP3 H1 8428 6.147 3.155 8.984 0.1467 -0.6372 0.5866 +65607TIP3 H2 8429 6.173 3.006 8.985 0.0560 -0.7246 -2.3296 +65608TIP3 OH2 8430 0.819 6.427 13.568 -0.0704 -0.5242 0.3679 +65608TIP3 H1 8431 0.735 6.383 13.563 -0.0227 -0.5712 -0.0177 +65608TIP3 H2 8432 0.800 6.519 13.551 -0.0553 -0.5180 0.3817 +65609TIP3 OH2 8433 5.126 8.619 13.364 -0.1008 0.2429 0.0854 +65609TIP3 H1 8434 5.062 8.589 13.428 -1.9612 1.8857 -0.9124 +65609TIP3 H2 8435 5.191 8.667 13.417 0.1859 -1.1365 1.0543 +65610TIP3 OH2 8436 11.038 11.231 8.373 -0.1600 -0.4134 -0.1121 +65610TIP3 H1 8437 10.980 11.223 8.449 -2.1464 -2.1463 -1.7227 +65610TIP3 H2 8438 11.065 11.323 8.373 -1.5362 0.0404 1.6581 +65611TIP3 OH2 8439 4.611 7.790 11.467 0.3322 -0.9359 -0.0491 +65611TIP3 H1 8440 4.623 7.832 11.381 -1.3811 0.3039 0.2560 +65611TIP3 H2 8441 4.699 7.784 11.503 0.9553 -0.3512 -1.3899 +65612TIP3 OH2 8442 9.930 5.670 13.569 0.1231 -0.3676 0.0967 +65612TIP3 H1 8443 9.961 5.579 13.573 0.7775 -0.1397 0.3550 +65612TIP3 H2 8444 10.010 5.723 13.569 -0.2597 0.2273 0.4838 +65613TIP3 OH2 8445 10.582 0.613 12.092 -0.2935 0.1833 -0.1389 +65613TIP3 H1 8446 10.666 0.654 12.113 -0.3461 0.3605 -0.2800 +65613TIP3 H2 8447 10.579 0.612 11.996 0.3093 -1.3614 -0.1727 +65614TIP3 OH2 8448 0.897 11.307 8.876 -0.1456 0.4713 -0.0246 +65614TIP3 H1 8449 0.927 11.338 8.791 -1.1765 -0.2324 -0.6648 +65614TIP3 H2 8450 0.908 11.383 8.934 -0.2758 1.2422 -0.9796 +65615TIP3 OH2 8451 11.360 0.976 9.088 0.2956 -0.0944 -0.2375 +65615TIP3 H1 8452 11.325 0.925 9.015 -0.8170 0.5674 -0.1948 +65615TIP3 H2 8453 11.283 0.997 9.141 1.1363 -1.0039 1.4151 +65616TIP3 OH2 8454 3.805 8.243 9.743 -0.0197 -0.3328 0.2424 +65616TIP3 H1 8455 3.779 8.305 9.811 -2.3123 -0.5144 -0.3755 +65616TIP3 H2 8456 3.748 8.167 9.758 0.3342 -0.8808 -1.0870 +65617TIP3 OH2 8457 0.242 8.999 16.019 0.2689 0.0063 0.0553 +65617TIP3 H1 8458 0.149 8.989 15.999 0.8327 -0.9486 -2.5029 +65617TIP3 H2 8459 0.267 8.918 16.062 -0.1047 0.3956 1.0466 +65618TIP3 OH2 8460 0.236 8.366 13.946 0.1539 -0.2900 -0.2188 +65618TIP3 H1 8461 0.177 8.324 14.008 0.1617 -0.8890 -0.6002 +65618TIP3 H2 8462 0.321 8.323 13.961 0.0700 -0.7066 -0.8814 +65619TIP3 OH2 8463 5.715 6.554 15.299 -0.4345 0.2547 0.2232 +65619TIP3 H1 8464 5.672 6.569 15.383 -2.3293 1.6454 -0.9329 +65619TIP3 H2 8465 5.756 6.638 15.278 -0.2969 0.0250 -0.4363 +65620TIP3 OH2 8466 1.902 4.708 14.292 -0.3592 -0.0543 -0.5513 +65620TIP3 H1 8467 1.957 4.727 14.216 -0.2871 1.1018 -0.2379 +65620TIP3 H2 8468 1.840 4.642 14.261 1.1691 -1.3888 -0.9083 +65621TIP3 OH2 8469 8.661 7.566 7.866 -0.3483 0.2659 -0.1355 +65621TIP3 H1 8470 8.652 7.650 7.910 -0.3430 0.6415 -0.8430 +65621TIP3 H2 8471 8.639 7.584 7.775 0.9942 -0.1936 -0.5799 +65622TIP3 OH2 8472 1.090 1.959 8.816 -0.2955 -0.3192 0.0308 +65622TIP3 H1 8473 1.178 1.988 8.795 -0.6979 0.3734 -0.7669 +65622TIP3 H2 8474 1.072 1.995 8.903 0.7789 -1.8209 0.9246 +65623TIP3 OH2 8475 2.230 1.497 9.532 0.1005 -0.1731 0.3942 +65623TIP3 H1 8476 2.254 1.444 9.608 -2.3174 -1.8388 0.1163 +65623TIP3 H2 8477 2.312 1.508 9.484 1.4429 -0.1432 2.5600 +65624TIP3 OH2 8478 5.952 6.697 13.035 0.2020 0.2788 0.4039 +65624TIP3 H1 8479 5.968 6.684 12.941 -2.4237 -0.2513 -0.0500 +65624TIP3 H2 8480 5.980 6.614 13.075 0.1643 0.0330 -0.0710 +65625TIP3 OH2 8481 3.398 9.715 10.219 -0.5777 -0.0351 0.3386 +65625TIP3 H1 8482 3.492 9.715 10.200 -0.2367 0.4818 1.8839 +65625TIP3 H2 8483 3.385 9.642 10.279 -1.3106 -0.5700 -0.4496 +65626TIP3 OH2 8484 7.408 0.983 12.540 0.5582 0.2115 -0.4672 +65626TIP3 H1 8485 7.401 0.913 12.605 -0.6116 0.5521 -0.2001 +65626TIP3 H2 8486 7.362 0.949 12.463 -2.7568 1.7689 0.6632 +65627TIP3 OH2 8487 5.894 9.949 12.515 0.0740 0.4510 -0.0450 +65627TIP3 H1 8488 5.884 9.880 12.449 1.4753 0.8357 -0.6942 +65627TIP3 H2 8489 5.850 10.025 12.477 0.1181 0.4251 -0.1485 +65628TIP3 OH2 8490 6.082 9.640 14.491 -0.1075 0.4871 -0.2153 +65628TIP3 H1 8491 6.010 9.603 14.440 -0.8933 0.5040 0.8605 +65628TIP3 H2 8492 6.160 9.615 14.442 -0.6070 -2.2829 0.2320 +65629TIP3 OH2 8493 8.522 0.728 15.733 0.0141 -0.5169 0.5908 +65629TIP3 H1 8494 8.567 0.809 15.709 1.8526 -0.9896 2.1326 +65629TIP3 H2 8495 8.578 0.659 15.697 -1.0110 -1.1238 0.1325 +65630TIP3 OH2 8496 7.596 5.481 15.258 -0.7191 0.2650 0.1128 +65630TIP3 H1 8497 7.538 5.406 15.249 -1.6797 0.9866 0.0463 +65630TIP3 H2 8498 7.569 5.522 15.340 1.5689 -0.9065 1.5513 +65631TIP3 OH2 8499 11.641 8.739 13.786 0.0228 0.7847 0.1735 +65631TIP3 H1 8500 11.696 8.728 13.709 0.1730 0.4924 0.3199 +65631TIP3 H2 8501 11.567 8.681 13.772 -0.1880 1.0804 0.0375 +65632TIP3 OH2 8502 9.165 3.732 8.658 -0.5284 0.2699 0.1705 +65632TIP3 H1 8503 9.113 3.677 8.599 -0.9784 -0.8815 1.5867 +65632TIP3 H2 8504 9.117 3.815 8.663 -0.4396 0.4193 -1.1218 +65633TIP3 OH2 8505 10.707 4.798 13.720 0.2461 0.1976 -0.3542 +65633TIP3 H1 8506 10.653 4.741 13.665 1.4566 -0.7837 -0.5674 +65633TIP3 H2 8507 10.644 4.842 13.777 -0.7753 -1.1508 -0.3780 +65634TIP3 OH2 8508 10.113 6.546 10.302 -0.8670 0.0662 0.4601 +65634TIP3 H1 8509 10.047 6.577 10.239 -0.9724 -2.4312 -0.7963 +65634TIP3 H2 8510 10.098 6.599 10.380 -3.2032 0.8004 -0.3925 +65635TIP3 OH2 8511 10.653 7.397 14.516 0.1824 0.0815 0.2349 +65635TIP3 H1 8512 10.591 7.466 14.542 0.4291 0.2602 0.3536 +65635TIP3 H2 8513 10.663 7.409 14.422 0.4430 0.3900 0.3003 +65636TIP3 OH2 8514 9.712 2.677 11.748 -0.2148 -0.0681 -0.4353 +65636TIP3 H1 8515 9.746 2.766 11.745 0.7637 -0.4012 0.1951 +65636TIP3 H2 8516 9.783 2.625 11.787 -1.1866 -0.9203 0.2729 +65637TIP3 OH2 8517 10.056 7.335 13.501 0.3453 -0.7278 -0.4665 +65637TIP3 H1 8518 10.133 7.393 13.494 -0.6901 0.7443 -0.0573 +65637TIP3 H2 8519 10.090 7.256 13.543 2.1036 -1.0253 -2.2778 +65638TIP3 OH2 8520 4.866 9.775 13.703 0.0495 0.7385 0.0284 +65638TIP3 H1 8521 4.807 9.817 13.640 -0.4571 -0.9948 -0.7361 +65638TIP3 H2 8522 4.951 9.773 13.659 0.2846 1.7144 0.4261 +65639TIP3 OH2 8523 9.559 11.349 15.472 -0.2551 -0.1964 0.0654 +65639TIP3 H1 8524 9.514 11.274 15.432 -1.5741 0.8289 -0.4415 +65639TIP3 H2 8525 9.542 11.422 15.412 1.9694 0.2851 -0.0413 +65640TIP3 OH2 8526 9.043 4.898 8.519 -0.0839 0.1992 0.0044 +65640TIP3 H1 8527 9.017 4.827 8.460 -0.3960 0.1020 0.2572 +65640TIP3 H2 8528 9.008 4.872 8.604 1.1310 -0.0938 0.4248 +65641TIP3 OH2 8529 0.346 10.041 7.277 0.1769 0.3604 0.0011 +65641TIP3 H1 8530 0.271 9.986 7.256 -1.3404 2.5370 -0.6308 +65641TIP3 H2 8531 0.397 9.989 7.339 -2.4891 -0.7210 1.4428 +65642TIP3 OH2 8532 1.935 9.685 15.038 -0.5235 0.2934 0.2363 +65642TIP3 H1 8533 1.965 9.677 15.128 -0.9298 0.9413 0.4367 +65642TIP3 H2 8534 1.855 9.632 15.035 -2.1289 2.5035 1.0461 +65643TIP3 OH2 8535 9.626 3.865 10.674 -0.3869 -0.3436 0.4391 +65643TIP3 H1 8536 9.622 3.788 10.618 -3.2586 -1.4003 1.9132 +65643TIP3 H2 8537 9.663 3.934 10.619 0.1569 -2.1820 -1.6074 +65644TIP3 OH2 8538 4.473 11.594 13.942 0.0735 -0.1773 -0.1161 +65644TIP3 H1 8539 4.394 11.541 13.930 -0.0436 0.2429 -1.3219 +65644TIP3 H2 8540 4.491 11.630 13.855 0.5261 1.2365 0.5338 +65645TIP3 OH2 8541 5.385 3.574 9.827 -0.1998 -0.9739 -0.4347 +65645TIP3 H1 8542 5.377 3.609 9.915 1.1696 0.4151 -0.8171 +65645TIP3 H2 8543 5.305 3.601 9.783 0.8202 1.9092 -0.7371 +65646TIP3 OH2 8544 9.756 7.837 12.930 0.5564 0.6503 -0.3321 +65646TIP3 H1 8545 9.812 7.768 12.896 -1.6504 -0.7062 -1.4187 +65646TIP3 H2 8546 9.755 7.823 13.025 1.7477 0.5128 -0.3241 +65647TIP3 OH2 8547 4.978 5.750 13.432 0.1236 0.2491 0.0366 +65647TIP3 H1 8548 4.936 5.730 13.349 -0.9604 0.6018 0.4794 +65647TIP3 H2 8549 4.975 5.845 13.439 -0.1173 0.2035 0.6397 +65648TIP3 OH2 8550 3.091 3.526 9.720 0.2443 0.0371 0.1041 +65648TIP3 H1 8551 3.014 3.557 9.672 -0.3075 -1.2481 0.1225 +65648TIP3 H2 8552 3.135 3.606 9.749 -0.0278 0.8243 -1.5520 +65649TIP3 OH2 8553 8.175 5.550 11.713 -1.0005 0.0861 0.1216 +65649TIP3 H1 8554 8.226 5.621 11.752 -0.4191 -0.0692 -0.3447 +65649TIP3 H2 8555 8.182 5.478 11.775 -0.0793 -0.1606 -0.2630 +65650TIP3 OH2 8556 7.578 5.183 9.206 -0.2634 0.3952 0.4000 +65650TIP3 H1 8557 7.494 5.183 9.253 -0.2082 0.1068 0.4991 +65650TIP3 H2 8558 7.583 5.270 9.167 -1.0050 0.1327 -0.3224 +65651TIP3 OH2 8559 2.742 3.898 12.127 0.2101 0.0567 -0.4254 +65651TIP3 H1 8560 2.739 3.833 12.056 1.8968 -0.5951 0.0411 +65651TIP3 H2 8561 2.813 3.957 12.102 0.3895 0.1962 0.3921 +65652TIP3 OH2 8562 4.969 9.653 15.649 0.8218 0.1731 -0.5470 +65652TIP3 H1 8563 5.013 9.657 15.564 2.7199 0.0806 0.3825 +65652TIP3 H2 8564 4.981 9.740 15.687 0.2874 0.1120 -0.2265 +65653TIP3 OH2 8565 8.873 6.771 11.739 0.5898 0.2581 -0.4208 +65653TIP3 H1 8566 8.962 6.747 11.713 0.6583 0.8590 -0.7607 +65653TIP3 H2 8567 8.879 6.864 11.760 -0.0051 0.3508 -0.6544 +65654TIP3 OH2 8568 9.804 10.911 11.280 -0.1632 0.1416 0.2725 +65654TIP3 H1 8569 9.787 10.835 11.225 -0.7711 -0.0559 0.7240 +65654TIP3 H2 8570 9.846 10.875 11.358 0.3544 0.3789 0.1114 +65655TIP3 OH2 8571 0.036 11.446 14.391 -0.6343 -0.0989 0.4033 +65655TIP3 H1 8572 -0.028 11.498 14.343 -0.2936 -0.2242 -0.1961 +65655TIP3 H2 8573 0.121 11.476 14.359 -0.4238 -0.7220 0.3589 +65656TIP3 OH2 8574 11.029 2.717 13.781 0.3296 -0.0939 -0.4475 +65656TIP3 H1 8575 10.972 2.663 13.727 1.6856 -1.6951 -0.3543 +65656TIP3 H2 8576 10.979 2.797 13.797 -2.3914 -1.8970 0.6936 +65657TIP3 OH2 8577 5.694 7.000 11.154 0.5423 0.5353 -0.4791 +65657TIP3 H1 8578 5.685 7.021 11.247 0.1076 -1.3857 -0.0418 +65657TIP3 H2 8579 5.620 7.043 11.112 -1.0183 -1.0137 0.5479 +65658TIP3 OH2 8580 7.894 1.763 12.922 1.3981 0.2807 0.0716 +65658TIP3 H1 8581 7.944 1.708 12.862 -0.1036 -0.6118 -0.4260 +65658TIP3 H2 8582 7.882 1.709 13.000 -0.8021 -0.5048 -0.7377 +65659TIP3 OH2 8583 1.463 4.531 11.324 -0.3644 -0.2686 -0.3241 +65659TIP3 H1 8584 1.384 4.543 11.376 1.2185 2.5310 1.6643 +65659TIP3 H2 8585 1.504 4.452 11.359 -0.6247 0.1512 0.9597 +65660TIP3 OH2 8586 3.438 0.336 11.543 0.2360 -0.3120 -0.2509 +65660TIP3 H1 8587 3.372 0.404 11.556 1.7383 0.9371 1.3950 +65660TIP3 H2 8588 3.518 0.385 11.521 0.6570 -1.7728 -2.2106 +65661TIP3 OH2 8589 6.732 10.853 9.491 -0.5238 0.2435 0.1028 +65661TIP3 H1 8590 6.826 10.844 9.472 -0.6521 1.0947 -0.9936 +65661TIP3 H2 8591 6.714 10.946 9.481 -1.4605 0.1095 0.4783 +65662TIP3 OH2 8592 7.146 2.108 11.294 -0.4976 -0.4742 0.1549 +65662TIP3 H1 8593 7.051 2.108 11.279 -0.4001 -0.8837 -0.5368 +65662TIP3 H2 8594 7.184 2.113 11.206 0.1437 1.6653 0.5059 +65663TIP3 OH2 8595 5.425 5.662 8.275 0.1998 0.3328 0.1109 +65663TIP3 H1 8596 5.510 5.673 8.318 -0.3838 1.4698 1.0372 +65663TIP3 H2 8597 5.406 5.569 8.283 1.3169 0.0750 -0.0550 +65664TIP3 OH2 8598 8.654 1.555 12.276 -0.1866 -0.3628 0.4548 +65664TIP3 H1 8599 8.573 1.539 12.227 0.1486 1.2110 -0.7059 +65664TIP3 H2 8600 8.673 1.472 12.319 -1.4441 -1.3069 -0.7129 +65665TIP3 OH2 8601 0.051 2.082 8.733 -0.2368 0.1176 -0.5534 +65665TIP3 H1 8602 0.005 2.034 8.802 -0.1109 -0.0096 -0.5568 +65665TIP3 H2 8603 0.109 2.017 8.693 0.7514 0.5339 0.1663 +65666TIP3 OH2 8604 5.468 10.997 9.757 0.2661 -0.7725 -0.1439 +65666TIP3 H1 8605 5.519 11.077 9.746 -0.4536 -0.2170 0.3764 +65666TIP3 H2 8606 5.529 10.926 9.740 1.6766 -0.1911 2.0333 +65667TIP3 OH2 8607 10.658 6.477 7.472 -0.0692 -0.1264 -0.3636 +65667TIP3 H1 8608 10.589 6.424 7.431 -0.9204 1.6728 -1.3523 +65667TIP3 H2 8609 10.737 6.424 7.462 -1.0474 -1.6757 -0.3641 +65668TIP3 OH2 8610 10.476 0.387 12.694 0.0064 -0.8636 0.1856 +65668TIP3 H1 8611 10.482 0.421 12.784 -1.3003 0.7480 -0.2942 +65668TIP3 H2 8612 10.455 0.295 12.706 -0.9328 -0.5162 1.5681 +65669TIP3 OH2 8613 6.807 3.611 10.924 -0.3066 -0.6542 -0.0547 +65669TIP3 H1 8614 6.799 3.543 10.991 -2.8248 -0.0189 0.3804 +65669TIP3 H2 8615 6.855 3.682 10.967 -1.9962 -0.2026 1.1800 +65670TIP3 OH2 8616 7.177 0.372 7.904 -0.7510 -0.0234 -0.1901 +65670TIP3 H1 8617 7.122 0.297 7.882 -1.6379 0.9065 -1.2594 +65670TIP3 H2 8618 7.266 0.342 7.890 -1.0360 -1.1840 0.4039 +65671TIP3 OH2 8619 6.128 8.385 14.560 0.0216 -0.0139 0.3720 +65671TIP3 H1 8620 6.196 8.321 14.537 -1.6822 -1.9850 0.5229 +65671TIP3 H2 8621 6.098 8.420 14.477 -1.3991 -2.0342 -0.0239 +65672TIP3 OH2 8622 11.645 7.370 14.956 0.0256 -0.2301 0.0091 +65672TIP3 H1 8623 11.724 7.321 14.932 -0.1974 0.4646 -2.4523 +65672TIP3 H2 8624 11.590 7.366 14.877 -1.4931 1.0759 0.9454 +65673TIP3 OH2 8625 1.122 7.428 8.832 0.6214 -0.0125 0.3886 +65673TIP3 H1 8626 1.207 7.471 8.835 1.1127 -0.8785 -0.4051 +65673TIP3 H2 8627 1.100 7.412 8.924 2.2084 -1.4309 0.5767 +65674TIP3 OH2 8628 6.320 8.253 10.881 0.5838 -0.0514 0.1194 +65674TIP3 H1 8629 6.257 8.189 10.847 0.4794 -0.0740 0.3550 +65674TIP3 H2 8630 6.369 8.282 10.804 -1.5547 2.0270 -0.5785 +65675TIP3 OH2 8631 11.048 1.483 9.052 -0.0826 -0.2899 -0.2735 +65675TIP3 H1 8632 11.022 1.574 9.068 -1.0567 -0.4347 -0.9685 +65675TIP3 H2 8633 10.978 1.447 8.998 0.1314 -1.5597 0.2670 +65676TIP3 OH2 8634 0.889 3.586 9.382 -0.5103 -0.2436 0.0220 +65676TIP3 H1 8635 0.886 3.673 9.422 -0.7425 -0.5554 0.6885 +65676TIP3 H2 8636 0.979 3.556 9.396 -0.9086 -0.8468 1.3870 +65677TIP3 OH2 8637 4.581 1.484 11.409 -0.3473 0.1511 0.1618 +65677TIP3 H1 8638 4.495 1.447 11.388 -0.2294 -0.8492 1.3803 +65677TIP3 H2 8639 4.644 1.423 11.372 -0.1462 0.7089 -0.4354 +65678TIP3 OH2 8640 0.487 9.758 11.637 0.5479 -0.2362 -0.0018 +65678TIP3 H1 8641 0.498 9.745 11.543 -0.1934 -0.8608 -0.0077 +65678TIP3 H2 8642 0.453 9.675 11.670 1.5299 -0.2761 0.9462 +65679TIP3 OH2 8643 7.155 1.797 12.480 -0.0333 0.2186 0.8118 +65679TIP3 H1 8644 7.122 1.719 12.435 -2.4951 1.8823 -0.5604 +65679TIP3 H2 8645 7.250 1.792 12.471 -0.2210 -1.6178 -1.0061 +65680TIP3 OH2 8646 11.249 1.504 14.615 0.6261 0.6896 -0.5497 +65680TIP3 H1 8647 11.280 1.575 14.672 0.2752 -0.2652 0.8862 +65680TIP3 H2 8648 11.227 1.433 14.675 -1.4846 0.2586 -1.7329 +65681TIP3 OH2 8649 9.548 11.627 11.576 0.8503 -0.2739 0.2078 +65681TIP3 H1 8650 9.553 11.553 11.515 1.2852 -0.7326 0.7963 +65681TIP3 H2 8651 9.460 11.662 11.562 0.7459 -0.7079 -0.2932 +65682TIP3 OH2 8652 2.201 0.481 12.841 -0.1913 -0.1677 0.2535 +65682TIP3 H1 8653 2.231 0.399 12.803 -0.3988 -0.9196 1.6339 +65682TIP3 H2 8654 2.202 0.466 12.935 -0.1247 1.4628 0.5506 +65683TIP3 OH2 8655 2.314 9.513 14.166 -0.3320 0.4890 -0.0952 +65683TIP3 H1 8656 2.371 9.494 14.092 -3.3400 -0.4318 -2.3598 +65683TIP3 H2 8657 2.257 9.583 14.135 -0.9593 0.8787 1.8103 +65684TIP3 OH2 8658 4.129 8.260 10.011 0.2010 -0.1680 0.2421 +65684TIP3 H1 8659 4.054 8.219 10.053 0.7668 -0.1577 1.2958 +65684TIP3 H2 8660 4.133 8.219 9.924 0.7272 -2.3830 1.2254 +65685TIP3 OH2 8661 9.742 8.603 11.433 0.7552 0.1937 0.2715 +65685TIP3 H1 8662 9.830 8.614 11.468 1.2212 -0.6012 -0.6443 +65685TIP3 H2 8663 9.723 8.510 11.442 0.1509 0.2935 0.1191 +65686TIP3 OH2 8664 6.998 5.608 9.846 0.3923 -0.4350 1.3589 +65686TIP3 H1 8665 7.015 5.633 9.755 -2.8313 0.5603 0.8987 +65686TIP3 H2 8666 7.071 5.647 9.895 1.5968 0.0079 -0.6460 +65687TIP3 OH2 8667 0.517 11.190 14.542 -0.5417 -0.2277 -0.0008 +65687TIP3 H1 8668 0.517 11.224 14.453 -0.5736 2.3848 0.9173 +65687TIP3 H2 8669 0.438 11.136 14.547 0.3954 -1.8862 -2.0124 +65688TIP3 OH2 8670 2.602 11.715 10.034 -0.2798 0.2697 -0.3488 +65688TIP3 H1 8671 2.595 11.621 10.016 0.1082 0.5000 -1.9290 +65688TIP3 H2 8672 2.511 11.745 10.041 -0.4224 -0.1374 -0.4170 +65689TIP3 OH2 8673 6.657 0.940 14.079 0.2437 0.0794 -0.0577 +65689TIP3 H1 8674 6.587 1.005 14.073 0.7437 0.6501 0.1885 +65689TIP3 H2 8675 6.673 0.931 14.173 2.4252 2.0862 -0.1475 +65690TIP3 OH2 8676 9.929 1.062 14.536 -0.1162 -0.4513 -0.3632 +65690TIP3 H1 8677 9.955 1.025 14.620 -1.9204 -0.4631 0.2382 +65690TIP3 H2 8678 9.883 0.991 14.491 -2.4572 0.5492 0.2590 +65691TIP3 OH2 8679 1.177 8.421 7.771 0.2240 -0.5634 0.4119 +65691TIP3 H1 8680 1.097 8.450 7.814 -0.4541 -0.1868 -1.0386 +65691TIP3 H2 8681 1.174 8.326 7.776 -0.8734 -0.6012 -0.5602 +65692TIP3 OH2 8682 1.044 8.244 15.811 0.2854 0.4300 -0.1122 +65692TIP3 H1 8683 1.094 8.276 15.886 -0.7439 3.4454 -0.5692 +65692TIP3 H2 8684 0.953 8.242 15.841 -0.1095 1.4192 -1.1365 +65693TIP3 OH2 8685 5.704 8.806 9.216 -0.6005 -0.3513 0.2609 +65693TIP3 H1 8686 5.766 8.831 9.285 -2.0490 -1.0912 1.9085 +65693TIP3 H2 8687 5.689 8.887 9.167 1.1363 -0.0091 0.2146 +65694TIP3 OH2 8688 9.992 3.883 12.197 0.5685 0.6708 -0.3651 +65694TIP3 H1 8689 9.913 3.934 12.215 -0.8779 -1.2322 -0.9893 +65694TIP3 H2 8690 10.035 3.873 12.282 0.4301 2.1560 -0.1032 +65695TIP3 OH2 8691 3.116 3.869 8.218 -0.1986 0.5266 0.7144 +65695TIP3 H1 8692 3.085 3.840 8.132 -1.1458 0.2634 1.1316 +65695TIP3 H2 8693 3.212 3.864 8.212 -0.2675 0.0737 -0.1718 +65696TIP3 OH2 8694 5.522 11.544 9.119 0.1730 0.2632 -0.0004 +65696TIP3 H1 8695 5.551 11.528 9.209 -1.2174 0.0857 0.4341 +65696TIP3 H2 8696 5.571 11.481 9.066 0.8235 0.2082 0.6590 +65697TIP3 OH2 8697 3.284 4.308 9.845 -0.0481 0.0584 -0.0641 +65697TIP3 H1 8698 3.284 4.214 9.863 1.9964 0.1015 0.3727 +65697TIP3 H2 8699 3.191 4.333 9.848 -0.6900 -2.0534 -0.9324 +65698TIP3 OH2 8700 7.988 9.423 11.726 -0.8821 0.1130 0.2718 +65698TIP3 H1 8701 8.028 9.510 11.719 0.3325 -0.2542 1.9993 +65698TIP3 H2 8702 7.970 9.413 11.820 -1.4665 -1.3011 0.0251 +65699TIP3 OH2 8703 5.912 2.240 12.237 0.7842 0.1144 0.1838 +65699TIP3 H1 8704 5.856 2.299 12.288 1.6665 -0.6345 2.1127 +65699TIP3 H2 8705 5.855 2.209 12.166 -0.1373 2.0899 -0.0187 +65700TIP3 OH2 8706 0.557 10.494 8.019 -0.3488 0.1915 0.1594 +65700TIP3 H1 8707 0.531 10.402 8.024 0.6184 -0.0439 1.9266 +65700TIP3 H2 8708 0.635 10.494 7.964 -0.6644 0.0355 -0.2905 +65701TIP3 OH2 8709 5.558 6.429 14.885 0.2106 0.3275 1.2102 +65701TIP3 H1 8710 5.498 6.425 14.810 -0.1183 0.5824 1.4562 +65701TIP3 H2 8711 5.505 6.400 14.959 -0.1396 2.2621 1.7533 +65702TIP3 OH2 8712 10.127 10.693 14.661 0.3129 -0.2163 -0.3993 +65702TIP3 H1 8713 10.107 10.770 14.607 1.2699 1.1231 1.0612 +65702TIP3 H2 8714 10.180 10.637 14.604 0.1764 0.5169 -1.2781 +65703TIP3 OH2 8715 3.972 8.691 9.160 0.3625 -0.1431 -0.0204 +65703TIP3 H1 8716 4.012 8.678 9.247 0.5085 1.4945 0.1919 +65703TIP3 H2 8717 3.898 8.749 9.176 0.0086 -0.3376 -0.9130 +65704TIP3 OH2 8718 2.905 10.470 9.773 -0.4486 0.3322 -0.2174 +65704TIP3 H1 8719 2.924 10.450 9.681 -0.8001 0.9908 -0.4460 +65704TIP3 H2 8720 2.965 10.415 9.823 0.4135 0.6574 -0.8614 +65705TIP3 OH2 8721 8.839 6.963 9.869 -0.4958 0.4306 0.4051 +65705TIP3 H1 8722 8.874 7.048 9.896 1.5563 0.1835 -1.2589 +65705TIP3 H2 8723 8.757 6.984 9.824 -2.2561 1.1005 3.6417 +65706TIP3 OH2 8724 2.325 8.456 14.418 -0.6479 -0.1400 -0.7991 +65706TIP3 H1 8725 2.283 8.380 14.458 -1.9801 -0.1782 -2.1740 +65706TIP3 H2 8726 2.334 8.432 14.326 -0.4726 1.1082 -1.1207 +65707TIP3 OH2 8727 1.616 10.392 13.577 0.2812 0.6100 0.3251 +65707TIP3 H1 8728 1.692 10.338 13.601 -0.1932 1.2518 3.7886 +65707TIP3 H2 8729 1.542 10.331 13.581 0.0944 0.8801 1.5699 +65708TIP3 OH2 8730 10.677 1.350 8.834 -0.5976 -0.4439 0.4117 +65708TIP3 H1 8731 10.729 1.422 8.872 -1.1510 -0.1766 0.6774 +65708TIP3 H2 8732 10.694 1.355 8.740 0.2888 -0.7084 0.5530 +65709TIP3 OH2 8733 6.933 1.700 14.279 -0.2147 0.5898 -0.2030 +65709TIP3 H1 8734 6.963 1.613 14.305 -1.8024 -0.4431 -1.5267 +65709TIP3 H2 8735 6.912 1.744 14.361 1.5435 0.1106 0.5432 +65710TIP3 OH2 8736 2.115 8.994 14.055 0.2698 -0.2205 0.2394 +65710TIP3 H1 8737 2.174 9.068 14.044 -0.0115 0.4353 2.6499 +65710TIP3 H2 8738 2.031 9.024 14.019 0.4340 0.2381 0.2392 +65711TIP3 OH2 8739 0.069 6.703 12.451 -0.2719 0.3383 -0.5901 +65711TIP3 H1 8740 0.131 6.729 12.519 0.1664 -1.7173 -0.1359 +65711TIP3 H2 8741 0.120 6.698 12.371 -0.0446 -0.4074 -0.4064 +65712TIP3 OH2 8742 8.144 1.396 9.799 -0.1742 -0.3883 0.0633 +65712TIP3 H1 8743 8.148 1.470 9.860 -1.6874 -0.3233 0.1237 +65712TIP3 H2 8744 8.108 1.324 9.850 -1.4556 -0.3360 -0.7004 +65713TIP3 OH2 8745 3.069 7.040 11.040 0.0067 0.1919 -0.6897 +65713TIP3 H1 8746 3.164 7.034 11.032 -0.0778 -1.4392 -0.7955 +65713TIP3 H2 8747 3.045 6.967 11.096 -0.9896 2.0020 1.3594 +65714TIP3 OH2 8748 4.910 7.816 15.098 -0.6603 -0.0184 0.2944 +65714TIP3 H1 8749 4.923 7.910 15.111 -1.3375 -0.0180 0.9976 +65714TIP3 H2 8750 4.815 7.804 15.098 -0.6148 -0.5434 -1.0063 +65715TIP3 OH2 8751 8.147 1.058 8.450 -0.6464 0.9478 -0.3500 +65715TIP3 H1 8752 8.136 1.094 8.362 0.5040 0.3405 -0.7503 +65715TIP3 H2 8753 8.151 1.136 8.506 -0.6556 1.3633 -0.9107 +65716TIP3 OH2 8754 0.558 2.392 14.376 0.0994 -0.2760 0.2780 +65716TIP3 H1 8755 0.520 2.416 14.291 -1.2297 -1.9478 0.3493 +65716TIP3 H2 8756 0.651 2.415 14.368 -0.2585 0.8634 -1.1102 +65717TIP3 OH2 8757 4.640 3.885 7.256 -0.5724 -0.4175 0.1361 +65717TIP3 H1 8758 4.592 3.958 7.297 0.3085 0.4207 -0.2761 +65717TIP3 H2 8759 4.621 3.895 7.163 1.8348 1.0913 -0.2802 +65718TIP3 OH2 8760 8.179 0.400 13.089 0.5135 0.2252 -0.0021 +65718TIP3 H1 8761 8.160 0.462 13.160 -0.1765 0.3807 -0.3126 +65718TIP3 H2 8762 8.111 0.333 13.097 1.4912 -0.7292 0.5865 +65719TIP3 OH2 8763 4.527 0.230 11.449 0.7223 0.3420 -0.7738 +65719TIP3 H1 8764 4.500 0.147 11.410 -1.2064 0.7481 -0.3651 +65719TIP3 H2 8765 4.596 0.206 11.511 -1.2335 -1.2899 0.9003 +65720TIP3 OH2 8766 9.862 2.671 12.555 -0.2614 -0.2886 0.1225 +65720TIP3 H1 8767 9.936 2.731 12.551 0.7517 -1.3211 2.1418 +65720TIP3 H2 8768 9.798 2.716 12.612 0.5638 -1.1263 1.7669 +65721TIP3 OH2 8769 7.010 10.888 14.951 -0.4607 -0.2365 0.0293 +65721TIP3 H1 8770 7.005 10.910 14.858 -1.2727 0.0625 0.1279 +65721TIP3 H2 8771 7.100 10.860 14.965 -0.6705 -1.6152 -1.1383 +65722TIP3 OH2 8772 0.877 5.413 7.959 -0.4245 -0.6365 0.1870 +65722TIP3 H1 8773 0.922 5.378 7.882 2.3566 2.1815 0.3578 +65722TIP3 H2 8774 0.815 5.476 7.924 -0.3621 -0.5777 0.1826 +65723TIP3 OH2 8775 0.917 10.181 10.327 0.1208 -0.0798 -0.0831 +65723TIP3 H1 8776 0.951 10.186 10.238 0.2450 -0.1786 -0.0418 +65723TIP3 H2 8777 0.857 10.106 10.326 -0.4676 0.3874 -0.2801 +65724TIP3 OH2 8778 4.193 10.190 15.830 0.2249 0.2616 -0.1427 +65724TIP3 H1 8779 4.286 10.210 15.837 0.3189 0.5937 -1.8638 +65724TIP3 H2 8780 4.184 10.103 15.868 1.3717 -0.0814 -0.6153 +65725TIP3 OH2 8781 10.716 0.952 13.265 -0.4380 -0.0642 0.0741 +65725TIP3 H1 8782 10.693 0.922 13.178 1.4144 -0.8719 -0.1826 +65725TIP3 H2 8783 10.656 1.025 13.282 -1.4717 -0.5199 -1.4554 +65726TIP3 OH2 8784 5.198 6.830 10.226 0.3687 -0.1471 -0.7615 +65726TIP3 H1 8785 5.159 6.744 10.245 0.1993 -0.1261 -1.0072 +65726TIP3 H2 8786 5.137 6.893 10.262 0.2225 -0.1171 -1.0524 +65727TIP3 OH2 8787 3.718 3.547 8.908 -0.1211 -0.4975 -0.3947 +65727TIP3 H1 8788 3.690 3.455 8.904 0.5507 -0.6577 -2.3773 +65727TIP3 H2 8789 3.660 3.592 8.848 -0.0142 0.2804 0.0711 +65728TIP3 OH2 8790 8.515 7.429 14.433 -0.0475 0.1603 -0.0270 +65728TIP3 H1 8791 8.471 7.377 14.500 -1.4403 -0.9319 -1.6655 +65728TIP3 H2 8792 8.457 7.504 14.418 0.3503 0.5011 0.1324 +65729TIP3 OH2 8793 8.798 4.943 13.507 -0.0648 -0.0603 -0.1173 +65729TIP3 H1 8794 8.873 4.899 13.466 -0.5848 -0.0768 -1.0854 +65729TIP3 H2 8795 8.773 4.885 13.579 0.3690 -0.4496 -0.2717 +65730TIP3 OH2 8796 4.183 8.011 9.768 0.0898 -0.3215 -0.0333 +65730TIP3 H1 8797 4.256 8.038 9.712 -0.8693 0.0399 -1.1222 +65730TIP3 H2 8798 4.107 8.011 9.711 -0.9277 0.0913 1.2734 +65731TIP3 OH2 8799 7.691 10.358 15.841 0.1069 0.2169 0.6630 +65731TIP3 H1 8800 7.597 10.364 15.854 -0.1044 -2.0797 0.5639 +65731TIP3 H2 8801 7.703 10.370 15.747 -0.4865 -2.5092 0.1586 +65732TIP3 OH2 8802 0.952 11.459 12.168 -0.1914 0.4441 -0.0402 +65732TIP3 H1 8803 1.006 11.393 12.212 0.1540 0.2357 -0.7558 +65732TIP3 H2 8804 0.908 11.410 12.098 0.1767 0.9981 -0.6657 +65733TIP3 OH2 8805 6.237 11.488 12.282 -0.0759 -0.5025 0.4109 +65733TIP3 H1 8806 6.314 11.437 12.306 0.3570 0.7007 1.6651 +65733TIP3 H2 8807 6.269 11.552 12.219 -0.3885 -1.0035 -0.2736 +65734TIP3 OH2 8808 11.573 5.639 10.563 0.2283 -0.1005 -0.2156 +65734TIP3 H1 8809 11.662 5.604 10.572 -0.0020 -0.9981 -1.2461 +65734TIP3 H2 8810 11.586 5.726 10.524 0.6431 -0.2744 -0.4686 +65735TIP3 OH2 8811 9.871 1.400 11.200 -0.3876 0.4935 0.0675 +65735TIP3 H1 8812 9.834 1.399 11.111 1.7856 0.7024 -0.9030 +65735TIP3 H2 8813 9.873 1.493 11.223 -1.2770 0.4147 0.5138 +65736TIP3 OH2 8814 8.886 6.196 7.881 0.3382 0.1818 0.5028 +65736TIP3 H1 8815 8.850 6.112 7.855 2.4129 -0.5129 -0.3388 +65736TIP3 H2 8816 8.859 6.257 7.813 -0.3146 -0.0080 0.5835 +65737TIP3 OH2 8817 6.713 5.405 13.833 0.3775 0.2934 0.7425 +65737TIP3 H1 8818 6.728 5.491 13.871 4.2184 0.7206 -1.2892 +65737TIP3 H2 8819 6.799 5.363 13.834 -0.5007 -1.8520 -2.1325 +65738TIP3 OH2 8820 8.525 8.208 14.789 -0.1638 -0.1773 -0.4570 +65738TIP3 H1 8821 8.498 8.156 14.864 -0.4804 -0.2556 -0.6247 +65738TIP3 H2 8822 8.534 8.297 14.824 2.6873 -0.6987 0.3881 +65739TIP3 OH2 8823 9.374 11.446 9.656 -0.0360 -0.5479 0.2424 +65739TIP3 H1 8824 9.280 11.446 9.676 -0.3010 -1.0512 -0.9109 +65739TIP3 H2 8825 9.383 11.385 9.583 0.7869 1.4993 -1.4911 +65740TIP3 OH2 8826 7.776 7.083 7.311 -0.1899 -0.3847 -0.7095 +65740TIP3 H1 8827 7.813 7.007 7.266 0.7572 -0.8108 0.7018 +65740TIP3 H2 8828 7.682 7.077 7.296 -0.1994 -2.1828 -0.1814 +65741TIP3 OH2 8829 7.328 5.362 8.624 0.1693 0.4147 0.0109 +65741TIP3 H1 8830 7.303 5.435 8.567 0.0984 -1.0738 -2.0021 +65741TIP3 H2 8831 7.361 5.295 8.563 -1.1824 -1.8005 1.5736 +65742TIP3 OH2 8832 0.656 8.632 9.942 -0.2306 -0.3494 0.1532 +65742TIP3 H1 8833 0.611 8.549 9.932 -1.3496 0.2873 -0.2890 +65742TIP3 H2 8834 0.598 8.696 9.902 0.7939 0.5960 0.1237 +65743TIP3 OH2 8835 1.219 10.209 14.410 0.3793 -0.8044 -0.1783 +65743TIP3 H1 8836 1.292 10.210 14.472 0.5270 0.5698 -0.3432 +65743TIP3 H2 8837 1.168 10.287 14.431 0.4055 -0.3305 -1.7554 +65744TIP3 OH2 8838 1.338 9.388 11.090 0.2062 0.1286 0.4396 +65744TIP3 H1 8839 1.249 9.352 11.093 0.5564 -0.9431 -1.1238 +65744TIP3 H2 8840 1.326 9.483 11.098 -1.0480 -0.0172 0.4790 +65745TIP3 OH2 8841 4.386 11.643 14.843 -0.1785 -0.6629 0.5905 +65745TIP3 H1 8842 4.409 11.552 14.826 0.2142 -0.2797 -1.0836 +65745TIP3 H2 8843 4.388 11.685 14.757 -2.3317 0.4960 1.0376 +65746TIP3 OH2 8844 1.831 9.927 8.851 -0.3474 -0.7322 0.5423 +65746TIP3 H1 8845 1.776 9.963 8.920 -1.3091 0.4954 -0.8055 +65746TIP3 H2 8846 1.912 9.978 8.856 -1.3690 1.1537 -0.7874 +65747TIP3 OH2 8847 1.980 11.652 11.460 -0.1611 0.2160 -0.1651 +65747TIP3 H1 8848 1.990 11.560 11.487 1.4131 0.8603 1.7036 +65747TIP3 H2 8849 1.904 11.683 11.508 0.4150 0.3542 0.6860 +65748TIP3 OH2 8850 5.567 8.925 12.080 0.2622 0.3095 -0.4816 +65748TIP3 H1 8851 5.567 8.948 11.986 -1.3272 0.5020 -0.4573 +65748TIP3 H2 8852 5.605 9.002 12.122 1.4922 0.0139 -0.9821 +65749TIP3 OH2 8853 2.276 6.881 8.451 -0.0317 0.1247 0.0807 +65749TIP3 H1 8854 2.348 6.848 8.398 0.2293 -2.0634 1.6765 +65749TIP3 H2 8855 2.224 6.934 8.390 3.1995 2.3787 -0.9815 +65750TIP3 OH2 8856 4.400 9.059 11.915 0.1353 -0.6742 0.7063 +65750TIP3 H1 8857 4.310 9.027 11.925 -0.0115 -0.3156 0.5649 +65750TIP3 H2 8858 4.400 9.102 11.830 0.8999 -2.1708 -0.1023 +65751TIP3 OH2 8859 0.677 1.393 15.816 -0.1040 -0.1708 0.1046 +65751TIP3 H1 8860 0.760 1.348 15.797 0.7949 1.8022 -0.9524 +65751TIP3 H2 8861 0.650 1.359 15.901 0.9645 -2.0084 -0.2277 +65752TIP3 OH2 8862 3.281 4.676 13.464 -0.4131 -0.5856 0.2470 +65752TIP3 H1 8863 3.220 4.747 13.444 -1.8880 -1.6831 0.7159 +65752TIP3 H2 8864 3.314 4.696 13.552 -1.6073 -0.9717 0.8089 +65753TIP3 OH2 8865 0.342 2.590 12.844 0.3170 -0.2048 -0.1535 +65753TIP3 H1 8866 0.264 2.598 12.899 -0.0592 2.2334 -0.9139 +65753TIP3 H2 8867 0.345 2.498 12.820 -0.6323 -0.9553 2.2640 +65754TIP3 OH2 8868 3.318 7.473 14.210 -0.0526 -0.0625 0.7536 +65754TIP3 H1 8869 3.362 7.398 14.169 0.7788 -0.6598 2.6355 +65754TIP3 H2 8870 3.350 7.474 14.300 0.2498 2.8184 0.7044 +65755TIP3 OH2 8871 11.468 2.489 12.129 0.4271 -0.3437 -0.2290 +65755TIP3 H1 8872 11.421 2.568 12.100 1.3164 0.2347 -0.1455 +65755TIP3 H2 8873 11.520 2.464 12.053 0.7130 -0.4182 -0.0077 +65756TIP3 OH2 8874 2.043 6.628 11.610 0.3404 -0.0976 -0.1128 +65756TIP3 H1 8875 2.053 6.709 11.561 0.6104 -0.3668 -0.5052 +65756TIP3 H2 8876 2.043 6.559 11.543 -0.4130 -0.3854 0.1691 +65757TIP3 OH2 8877 3.996 5.180 14.818 -0.3680 0.5927 -0.1154 +65757TIP3 H1 8878 3.958 5.183 14.905 0.3521 -1.0516 0.2822 +65757TIP3 H2 8879 4.077 5.231 14.825 -0.3424 0.5121 0.1544 +65758TIP3 OH2 8880 7.127 3.532 13.687 0.2261 -0.1524 -0.6609 +65758TIP3 H1 8881 7.080 3.558 13.766 0.2734 -2.5356 0.2400 +65758TIP3 H2 8882 7.060 3.527 13.619 -0.6510 -2.1194 0.2692 +65759TIP3 OH2 8883 10.884 9.231 8.748 -0.1122 -0.3811 0.3575 +65759TIP3 H1 8884 10.959 9.224 8.689 -1.1068 -1.2764 -0.8414 +65759TIP3 H2 8885 10.840 9.146 8.743 -1.2092 0.1171 1.0474 +65760TIP3 OH2 8886 5.351 0.579 12.494 -0.4680 0.1783 -0.8088 +65760TIP3 H1 8887 5.289 0.543 12.430 0.3936 -0.0219 -1.5462 +65760TIP3 H2 8888 5.320 0.545 12.578 -0.6051 -0.9875 -1.3124 +65761TIP3 OH2 8889 8.149 9.075 7.844 -0.6108 -0.0738 0.2186 +65761TIP3 H1 8890 8.199 9.126 7.909 1.1509 -1.5374 0.1106 +65761TIP3 H2 8891 8.142 8.988 7.884 -2.6541 -0.0638 -0.0410 +65762TIP3 OH2 8892 11.462 7.095 13.898 -0.3562 -0.5775 0.1493 +65762TIP3 H1 8893 11.535 7.156 13.890 -0.5745 -0.4497 -0.9359 +65762TIP3 H2 8894 11.501 7.009 13.881 -0.6075 -0.4194 -1.3488 +65763TIP3 OH2 8895 2.489 3.383 8.462 0.3213 -0.2672 -0.1274 +65763TIP3 H1 8896 2.565 3.345 8.507 0.6399 -0.1777 -0.5870 +65763TIP3 H2 8897 2.441 3.428 8.531 0.9318 0.0698 0.0905 +65764TIP3 OH2 8898 8.440 4.606 15.662 0.5975 -0.2735 -0.0645 +65764TIP3 H1 8899 8.432 4.556 15.743 -2.1671 -0.6322 -0.4661 +65764TIP3 H2 8900 8.392 4.687 15.679 -3.2013 -1.7895 -2.2810 +65765TIP3 OH2 8901 7.392 7.839 11.110 0.0187 0.1981 0.1770 +65765TIP3 H1 8902 7.487 7.841 11.123 -0.0986 -1.8241 2.0943 +65765TIP3 H2 8903 7.362 7.926 11.135 1.2937 0.5641 0.5168 +65766TIP3 OH2 8904 10.668 2.162 9.029 -0.2749 0.3274 0.0124 +65766TIP3 H1 8905 10.609 2.236 9.013 1.2568 1.4526 -0.5474 +65766TIP3 H2 8906 10.653 2.103 8.954 0.0356 1.0828 -0.6528 +65767TIP3 OH2 8907 8.206 1.975 10.863 -0.7669 0.2412 -0.4731 +65767TIP3 H1 8908 8.141 1.963 10.933 0.6175 -2.1442 0.5546 +65767TIP3 H2 8909 8.155 2.007 10.788 -3.1129 -1.2397 0.3534 +65768TIP3 OH2 8910 3.863 3.654 14.919 -0.4818 -0.4341 -0.0411 +65768TIP3 H1 8911 3.802 3.727 14.906 1.8222 1.6154 -0.2873 +65768TIP3 H2 8912 3.947 3.697 14.936 0.3735 -3.0498 3.3663 +65769TIP3 OH2 8913 7.956 7.862 22.405 -0.1875 -0.1537 -0.8565 +65769TIP3 H1 8914 8.008 7.832 22.479 -0.7548 -0.3621 -0.5362 +65769TIP3 H2 8915 7.916 7.943 22.435 -0.9771 -0.6012 -0.6735 +65770TIP3 OH2 8916 8.564 7.563 9.615 0.2614 0.1754 0.0522 +65770TIP3 H1 8917 8.481 7.579 9.570 0.8360 1.9333 -0.4766 +65770TIP3 H2 8918 8.543 7.572 9.708 0.1385 2.4390 -0.1324 +65771TIP3 OH2 8919 3.881 11.599 10.909 -0.2668 -0.5515 0.0903 +65771TIP3 H1 8920 3.933 11.675 10.882 0.5477 -1.2896 -0.4630 +65771TIP3 H2 8921 3.808 11.637 10.959 1.6881 0.4187 2.4199 +65772TIP3 OH2 8922 10.891 10.715 16.090 -0.1511 -0.1293 0.3444 +65772TIP3 H1 8923 10.941 10.781 16.042 -1.8103 0.2264 -0.9752 +65772TIP3 H2 8924 10.804 10.754 16.100 -0.0335 -0.4032 3.2417 +65773TIP3 OH2 8925 6.987 11.634 15.048 0.8032 -0.4159 -0.6346 +65773TIP3 H1 8926 7.058 11.637 14.984 2.0832 1.1517 0.7348 +65773TIP3 H2 8927 6.999 11.551 15.094 0.4138 -1.1372 -1.8058 +65774TIP3 OH2 8928 6.530 9.860 11.249 -0.2191 -0.2519 0.5213 +65774TIP3 H1 8929 6.608 9.808 11.229 -0.9133 -1.5167 1.0406 +65774TIP3 H2 8930 6.485 9.870 11.164 -0.8557 -1.8023 0.6546 +65775TIP3 OH2 8931 9.705 5.109 10.935 0.3753 -0.1244 0.3405 +65775TIP3 H1 8932 9.653 5.184 10.906 -1.0437 -0.4517 1.8752 +65775TIP3 H2 8933 9.745 5.137 11.017 1.4498 -0.4006 -0.0709 +65776TIP3 OH2 8934 2.816 1.864 14.483 -0.1795 -0.0797 -0.1160 +65776TIP3 H1 8935 2.751 1.867 14.553 -0.2158 -1.4427 -0.0680 +65776TIP3 H2 8936 2.899 1.882 14.528 -0.4706 1.6648 -0.1793 +65777TIP3 OH2 8937 11.558 3.815 14.181 -0.6245 0.2369 0.2270 +65777TIP3 H1 8938 11.612 3.877 14.230 -0.0837 1.0577 -1.3474 +65777TIP3 H2 8939 11.468 3.837 14.205 -0.3339 -0.8634 2.5516 +65778TIP3 OH2 8940 11.495 1.049 10.410 -0.1087 -0.6418 0.4700 +65778TIP3 H1 8941 11.507 0.992 10.486 -2.0482 0.8587 2.0219 +65778TIP3 H2 8942 11.566 1.113 10.416 -1.3442 0.6572 2.2569 +65779TIP3 OH2 8943 2.592 4.171 15.192 0.2667 0.0806 -0.0514 +65779TIP3 H1 8944 2.617 4.253 15.236 -2.5982 1.1247 -0.1336 +65779TIP3 H2 8945 2.662 4.110 15.214 2.7455 2.6258 -0.3073 +65780TIP3 OH2 8946 8.937 5.111 11.445 -0.0459 -0.1122 -0.0433 +65780TIP3 H1 8947 8.927 5.016 11.442 -1.4206 0.0146 0.0908 +65780TIP3 H2 8948 8.900 5.142 11.363 -0.3511 0.3713 0.2753 +65781TIP3 OH2 8949 0.838 10.605 10.778 -0.3725 -0.3186 -0.0479 +65781TIP3 H1 8950 0.780 10.673 10.744 -0.3907 -0.8373 -1.0898 +65781TIP3 H2 8951 0.863 10.636 10.865 1.1954 2.0088 -1.2185 +65782TIP3 OH2 8952 4.314 5.683 8.341 0.3051 0.1894 -0.3460 +65782TIP3 H1 8953 4.409 5.681 8.331 0.8081 1.1864 3.0488 +65782TIP3 H2 8954 4.295 5.772 8.371 -1.6634 -0.1219 -0.5473 +65783TIP3 OH2 8955 9.380 8.907 12.561 0.4341 -0.0840 0.4277 +65783TIP3 H1 8956 9.364 8.895 12.655 -3.2884 0.2591 -0.0060 +65783TIP3 H2 8957 9.343 8.993 12.541 -1.2701 -1.2155 -1.7345 +65784TIP3 OH2 8958 5.615 7.563 12.080 -0.1235 -0.2789 0.0234 +65784TIP3 H1 8959 5.598 7.649 12.118 1.0530 -0.2385 0.5043 +65784TIP3 H2 8960 5.547 7.506 12.117 0.2563 0.0302 1.2559 +65785TIP3 OH2 8961 0.084 10.095 13.613 -0.1708 -0.7244 0.3332 +65785TIP3 H1 8962 0.133 10.175 13.592 1.1652 -1.4569 0.5623 +65785TIP3 H2 8963 0.013 10.094 13.549 0.5607 -0.0303 -0.5226 +65786TIP3 OH2 8964 10.090 9.123 9.437 0.0322 0.2238 -0.3886 +65786TIP3 H1 8965 9.995 9.114 9.440 0.1330 -0.6768 0.3639 +65786TIP3 H2 8966 10.109 9.145 9.345 -0.8009 -0.6728 -0.7904 +65787TIP3 OH2 8967 2.226 3.060 8.312 -0.2396 -0.6248 0.0313 +65787TIP3 H1 8968 2.313 3.020 8.308 0.4003 0.6705 0.1500 +65787TIP3 H2 8969 2.180 3.025 8.236 1.0698 0.1226 -1.1583 +65788TIP3 OH2 8970 2.299 4.817 11.682 0.0626 0.1381 -0.6774 +65788TIP3 H1 8971 2.367 4.876 11.649 1.2779 -1.2684 -0.8195 +65788TIP3 H2 8972 2.347 4.741 11.715 -1.3748 -0.2920 0.5625 +65789TIP3 OH2 8973 4.440 7.606 14.376 -0.2985 0.3330 -0.2333 +65789TIP3 H1 8974 4.463 7.695 14.404 -1.0921 0.6229 -0.4954 +65789TIP3 H2 8975 4.364 7.583 14.429 0.0549 -0.2941 0.0135 +65790TIP3 OH2 8976 10.650 8.348 12.428 -0.1015 -0.0304 -0.6252 +65790TIP3 H1 8977 10.622 8.439 12.443 0.7832 0.1394 0.1075 +65790TIP3 H2 8978 10.643 8.307 12.514 0.3633 -0.4070 -0.7632 +65791TIP3 OH2 8979 5.438 3.451 10.580 -0.1978 -0.2877 -0.3911 +65791TIP3 H1 8980 5.365 3.488 10.531 -1.0509 -0.7395 0.5019 +65791TIP3 H2 8981 5.442 3.360 10.552 0.6582 -0.0307 -1.1488 +65792TIP3 OH2 8982 10.155 0.512 11.424 0.6414 -0.3739 0.6105 +65792TIP3 H1 8983 10.241 0.470 11.414 1.0040 0.5119 -0.0553 +65792TIP3 H2 8984 10.100 0.443 11.460 1.1756 -1.5060 -0.6490 +65793TIP3 OH2 8985 6.050 0.260 9.238 0.1864 0.5062 -0.2891 +65793TIP3 H1 8986 6.123 0.201 9.255 -1.0592 -1.1867 -0.5303 +65793TIP3 H2 8987 6.064 0.334 9.298 1.3902 -0.3965 0.5891 +65794TIP3 OH2 8988 3.785 1.660 9.103 -0.3083 0.0591 -0.2470 +65794TIP3 H1 8989 3.707 1.609 9.082 -0.1380 -0.8464 1.1738 +65794TIP3 H2 8990 3.798 1.646 9.197 2.6109 -1.2846 -0.7511 +65795TIP3 OH2 8991 4.902 3.427 14.344 0.5351 0.9717 0.1228 +65795TIP3 H1 8992 4.873 3.336 14.336 -0.4170 1.3454 -0.9606 +65795TIP3 H2 8993 4.995 3.420 14.364 0.3940 -0.2391 0.5014 +65796TIP3 OH2 8994 7.407 4.613 11.569 0.1096 0.2373 0.1720 +65796TIP3 H1 8995 7.458 4.658 11.501 -1.0386 2.4259 0.6749 +65796TIP3 H2 8996 7.360 4.683 11.614 0.4576 -1.1625 2.9529 +65797TIP3 OH2 8997 6.498 11.464 7.888 0.0833 -0.0955 -0.5822 +65797TIP3 H1 8998 6.529 11.554 7.888 -0.5516 0.1488 0.7099 +65797TIP3 H2 8999 6.403 11.471 7.900 0.0825 -0.9274 0.0466 +65798TIP3 OH2 9000 7.752 10.480 9.201 0.2005 -0.0651 -0.2449 +65798TIP3 H1 9001 7.798 10.521 9.128 0.1519 -0.4144 -0.4703 +65798TIP3 H2 9002 7.822 10.440 9.254 0.1160 -1.1435 -0.9231 +65799TIP3 OH2 9003 9.678 4.715 13.968 -0.2764 0.3190 0.1608 +65799TIP3 H1 9004 9.666 4.761 14.051 -1.7581 1.2452 -0.5110 +65799TIP3 H2 9005 9.690 4.623 13.993 2.4303 0.9441 1.5159 +65800TIP3 OH2 9006 11.535 0.267 10.745 0.5959 -0.0757 -0.2221 +65800TIP3 H1 9007 11.556 0.184 10.787 -0.8001 -0.1718 0.3322 +65800TIP3 H2 9008 11.620 0.306 10.726 1.2786 -1.8577 -0.9909 +65801TIP3 OH2 9009 6.288 10.332 9.953 -0.4647 0.1281 0.8174 +65801TIP3 H1 9010 6.308 10.406 9.896 -0.3557 0.0229 0.7187 +65801TIP3 H2 9011 6.243 10.270 9.897 1.0661 -0.6706 0.4265 +65802TIP3 OH2 9012 6.322 6.820 11.451 0.1117 0.6909 0.6599 +65802TIP3 H1 9013 6.320 6.838 11.545 0.0600 1.4872 0.5155 +65802TIP3 H2 9014 6.401 6.767 11.439 -0.9693 -1.1819 1.4211 +65803TIP3 OH2 9015 9.534 2.086 10.913 0.2853 -0.3349 -0.1317 +65803TIP3 H1 9016 9.624 2.066 10.936 0.6152 0.7557 -0.4303 +65803TIP3 H2 9017 9.481 2.040 10.979 1.1092 0.5451 1.1646 +65804TIP3 OH2 9018 6.376 1.508 11.969 -0.2255 0.0253 0.2190 +65804TIP3 H1 9019 6.292 1.478 11.935 -0.9581 -0.5413 2.3521 +65804TIP3 H2 9020 6.430 1.430 11.972 -0.3582 -0.0543 0.8047 +65805TIP3 OH2 9021 9.514 4.372 13.882 0.2166 0.1619 0.0360 +65805TIP3 H1 9022 9.473 4.290 13.854 0.0215 -0.2423 1.4052 +65805TIP3 H2 9023 9.568 4.399 13.808 -0.1089 -0.9417 -0.6271 +65806TIP3 OH2 9024 4.099 3.535 10.452 -0.4548 -0.0423 0.1360 +65806TIP3 H1 9025 4.115 3.624 10.485 -1.1485 0.6941 -1.3969 +65806TIP3 H2 9026 4.145 3.532 10.369 -0.4665 -1.1295 0.1523 +65807TIP3 OH2 9027 3.161 1.224 9.512 -0.4379 0.2704 0.6047 +65807TIP3 H1 9028 3.180 1.279 9.436 1.1323 -2.0717 -0.8271 +65807TIP3 H2 9029 3.247 1.209 9.552 -0.6955 -1.7173 0.4874 +65808TIP3 OH2 9030 1.692 3.147 9.533 -0.0796 0.1633 0.7265 +65808TIP3 H1 9031 1.596 3.142 9.534 -0.0482 -2.4206 0.2813 +65808TIP3 H2 9032 1.718 3.081 9.468 2.0292 -0.2982 1.9355 +65809TIP3 OH2 9033 10.653 1.895 7.816 -0.7429 -0.3900 0.3260 +65809TIP3 H1 9034 10.613 1.937 7.740 0.2026 2.1211 1.1169 +65809TIP3 H2 9035 10.675 1.967 7.874 0.4258 -2.0801 2.0875 +65810TIP3 OH2 9036 6.222 2.453 9.032 0.0336 0.5614 0.1449 +65810TIP3 H1 9037 6.162 2.500 8.974 1.1101 -0.1373 -1.6276 +65810TIP3 H2 9038 6.282 2.521 9.063 1.2377 0.5405 -1.9474 +65811TIP3 OH2 9039 5.391 4.657 11.869 0.2376 -0.2495 0.8059 +65811TIP3 H1 9040 5.327 4.631 11.935 -1.4751 -0.7502 -0.9325 +65811TIP3 H2 9041 5.373 4.598 11.795 1.8068 0.5363 -0.2555 +65812TIP3 OH2 9042 6.651 9.231 10.798 -0.0779 -0.4040 0.1428 +65812TIP3 H1 9043 6.615 9.162 10.853 -1.9705 -1.3908 -2.1704 +65812TIP3 H2 9044 6.705 9.185 10.734 -2.7556 -0.1218 -2.5374 +65813TIP3 OH2 9045 2.544 6.145 12.528 -0.8033 -0.3734 -0.1043 +65813TIP3 H1 9046 2.467 6.170 12.477 0.6742 0.6175 -1.9977 +65813TIP3 H2 9047 2.535 6.050 12.540 -1.7772 -0.4612 -1.2793 +65814TIP3 OH2 9048 10.700 10.087 8.245 -0.2428 0.2652 -0.1449 +65814TIP3 H1 9049 10.628 10.108 8.185 0.0273 -0.5796 -0.7838 +65814TIP3 H2 9050 10.772 10.062 8.188 -0.5904 -2.5568 0.4954 +65815TIP3 OH2 9051 4.475 5.868 11.341 -0.1816 0.0714 0.2094 +65815TIP3 H1 9052 4.412 5.918 11.289 1.0061 1.2840 -0.1335 +65815TIP3 H2 9053 4.442 5.778 11.339 -0.0696 -0.0091 -2.8892 +65816TIP3 OH2 9054 6.639 6.008 14.515 0.1641 0.0107 0.2896 +65816TIP3 H1 9055 6.616 5.922 14.551 1.0698 -0.1927 0.4009 +65816TIP3 H2 9056 6.602 6.071 14.577 -3.1866 -0.1503 -1.2965 +65817TIP3 OH2 9057 5.546 0.057 14.858 -0.2679 0.1305 0.0949 +65817TIP3 H1 9058 5.451 0.059 14.866 -0.3206 -1.1248 -0.1310 +65817TIP3 H2 9059 5.575 0.136 14.905 -1.3533 -0.0867 1.1945 +65818TIP3 OH2 9060 1.524 0.239 9.572 0.4790 -0.5687 -0.1060 +65818TIP3 H1 9061 1.619 0.235 9.569 0.5916 1.4974 -2.7640 +65818TIP3 H2 9062 1.496 0.147 9.571 2.4255 -1.1916 -0.8391 +65819TIP3 OH2 9063 8.925 5.808 11.577 -0.5588 -0.9448 -0.2564 +65819TIP3 H1 9064 8.965 5.823 11.491 -2.6042 -0.5004 -1.2037 +65819TIP3 H2 9065 8.837 5.846 11.569 -0.7291 -0.7098 2.1187 +65820TIP3 OH2 9066 9.775 5.116 11.270 -0.0354 -0.5335 0.3571 +65820TIP3 H1 9067 9.813 5.032 11.245 -0.8964 -0.6938 -0.4745 +65820TIP3 H2 9068 9.834 5.182 11.234 1.5281 -0.7265 2.3643 +65821TIP3 OH2 9069 10.287 7.961 14.028 -0.3464 0.2459 0.1890 +65821TIP3 H1 9070 10.344 7.937 13.955 0.4642 2.4306 0.0428 +65821TIP3 H2 9071 10.344 8.006 14.089 -1.7475 1.7553 0.4420 +65822TIP3 OH2 9072 2.575 6.526 13.368 -0.1334 0.1754 0.2501 +65822TIP3 H1 9073 2.639 6.573 13.315 0.1068 -0.4050 0.0235 +65822TIP3 H2 9074 2.563 6.443 13.323 -1.5390 0.5273 -0.0764 +65823TIP3 OH2 9075 5.420 6.837 13.025 -0.1196 -0.4352 0.1175 +65823TIP3 H1 9076 5.350 6.841 12.961 2.8168 -1.8722 -3.6076 +65823TIP3 H2 9077 5.445 6.928 13.040 0.6088 -0.0293 -2.8620 +65824TIP3 OH2 9078 2.263 8.848 14.785 0.1197 -0.0680 0.0274 +65824TIP3 H1 9079 2.272 8.779 14.719 1.5134 -0.4142 0.5292 +65824TIP3 H2 9080 2.196 8.815 14.845 -1.2173 0.2874 -1.2184 +65825TIP3 OH2 9081 8.511 11.276 8.596 -0.1357 0.2543 0.3018 +65825TIP3 H1 9082 8.521 11.325 8.514 0.8576 -1.7276 -0.8293 +65825TIP3 H2 9083 8.601 11.257 8.624 -0.4609 0.8871 1.8793 +65826TIP3 OH2 9084 5.795 8.714 11.220 -0.6328 -0.4930 0.3966 +65826TIP3 H1 9085 5.711 8.682 11.189 -0.0565 -2.1343 0.4488 +65826TIP3 H2 9086 5.859 8.679 11.157 -0.1296 2.7024 -1.0812 +65827TIP3 OH2 9087 0.430 2.000 12.228 -0.3285 0.3653 -0.1255 +65827TIP3 H1 9088 0.403 2.088 12.256 -1.3937 -0.3178 1.1394 +65827TIP3 H2 9089 0.512 1.984 12.275 0.9044 1.3784 -1.8324 +65828TIP3 OH2 9090 2.220 2.803 11.594 -0.1759 0.3104 -0.0498 +65828TIP3 H1 9091 2.315 2.815 11.589 -0.0842 -0.7071 -3.6611 +65828TIP3 H2 9092 2.190 2.875 11.650 2.4585 2.4826 -1.1781 +65829TIP3 OH2 9093 2.957 10.127 9.557 -0.2477 0.1852 0.7616 +65829TIP3 H1 9094 2.896 10.174 9.501 1.1635 2.3540 0.9215 +65829TIP3 H2 9095 3.019 10.087 9.496 0.6780 1.6669 0.6978 +65830TIP3 OH2 9096 7.276 1.225 11.033 0.4389 -0.7286 0.0380 +65830TIP3 H1 9097 7.296 1.317 11.050 -0.2554 -0.7451 1.0580 +65830TIP3 H2 9098 7.339 1.176 11.086 -0.4106 -0.7950 1.0511 +65831TIP3 OH2 9099 8.403 2.053 8.888 -0.7257 0.6827 -0.3787 +65831TIP3 H1 9100 8.446 2.129 8.927 -1.6359 0.8578 0.3461 +65831TIP3 H2 9101 8.437 1.978 8.938 -1.5544 0.8628 0.4837 +65832TIP3 OH2 9102 0.960 3.424 12.722 0.7981 0.2314 -0.0418 +65832TIP3 H1 9103 0.941 3.442 12.630 1.3223 0.4228 -0.1159 +65832TIP3 H2 9104 0.948 3.330 12.731 0.5752 0.2376 -0.2639 +65833TIP3 OH2 9105 9.018 2.224 12.564 -0.7070 0.0207 -0.3108 +65833TIP3 H1 9106 9.050 2.221 12.473 -1.0691 0.1724 -0.4440 +65833TIP3 H2 9107 8.989 2.134 12.582 -0.3481 -0.0819 -0.2414 +65834TIP3 OH2 9108 10.563 6.433 12.384 0.5810 -0.1366 -0.7849 +65834TIP3 H1 9109 10.555 6.433 12.289 -0.9248 -1.2168 -0.6907 +65834TIP3 H2 9110 10.589 6.344 12.406 -1.2707 -0.5499 -0.0717 +65835TIP3 OH2 9111 7.226 11.519 9.593 -0.1721 -0.1321 -0.0096 +65835TIP3 H1 9112 7.179 11.521 9.677 0.0277 0.6400 0.0919 +65835TIP3 H2 9113 7.304 11.467 9.610 1.1382 2.0046 0.9962 +65836TIP3 OH2 9114 5.486 5.987 13.489 -0.0026 -0.0685 -0.4434 +65836TIP3 H1 9115 5.550 5.936 13.539 -0.9863 -1.7409 -0.8219 +65836TIP3 H2 9116 5.526 5.999 13.403 -0.0662 -0.8790 -0.5932 +65837TIP3 OH2 9117 1.253 9.222 13.242 0.9644 0.8447 -0.6513 +65837TIP3 H1 9118 1.247 9.136 13.200 0.6134 0.4672 0.1677 +65837TIP3 H2 9119 1.341 9.224 13.279 0.2349 -0.0694 1.2411 +65838TIP3 OH2 9120 6.154 4.763 13.698 -0.2901 0.0553 0.0401 +65838TIP3 H1 9121 6.219 4.704 13.659 1.5132 0.6315 1.9901 +65838TIP3 H2 9122 6.128 4.821 13.626 1.0413 -0.4653 -0.8994 +65839TIP3 OH2 9123 1.792 8.074 8.109 -0.0281 -0.0750 0.0496 +65839TIP3 H1 9124 1.749 8.149 8.151 -0.7009 -0.2784 -0.2610 +65839TIP3 H2 9125 1.866 8.054 8.166 -0.9110 -0.3391 1.1353 +65840TIP3 OH2 9126 10.750 8.991 11.534 0.1639 0.2146 -0.1569 +65840TIP3 H1 9127 10.816 9.019 11.470 1.7265 0.4665 1.5040 +65840TIP3 H2 9128 10.689 8.937 11.483 2.2696 -0.9954 -1.5378 +65841TIP3 OH2 9129 0.724 1.362 14.856 -0.3840 0.4260 0.4096 +65841TIP3 H1 9130 0.784 1.312 14.912 -1.0326 0.3748 1.0798 +65841TIP3 H2 9131 0.710 1.444 14.904 -0.5273 0.6076 0.0583 +65842TIP3 OH2 9132 4.691 6.514 10.955 0.3313 0.4647 0.2888 +65842TIP3 H1 9133 4.785 6.514 10.973 0.1386 0.4745 1.3144 +65842TIP3 H2 9134 4.684 6.549 10.866 1.4147 -1.0467 -0.4466 +65843TIP3 OH2 9135 11.612 6.180 13.713 0.3138 -0.0453 -0.1159 +65843TIP3 H1 9136 11.683 6.127 13.678 -0.5051 -0.6885 -0.8311 +65843TIP3 H2 9137 11.557 6.119 13.761 0.8319 0.6427 1.4459 +65844TIP3 OH2 9138 6.950 10.951 14.492 0.2927 -0.0560 0.4829 +65844TIP3 H1 9139 6.926 10.989 14.408 -0.1474 -1.2199 0.0707 +65844TIP3 H2 9140 6.994 10.869 14.471 0.3549 -0.2706 1.3827 +65845TIP3 OH2 9141 3.805 8.955 15.046 -0.2707 -0.0872 -0.1002 +65845TIP3 H1 9142 3.743 8.963 15.119 0.3176 0.3650 0.3662 +65845TIP3 H2 9143 3.844 8.868 15.057 -1.1548 -0.5622 -0.6704 +65846TIP3 OH2 9144 4.073 7.635 8.898 0.9671 0.9125 -0.3626 +65846TIP3 H1 9145 4.019 7.702 8.855 -1.1644 -1.1216 -1.0651 +65846TIP3 H2 9146 4.086 7.568 8.831 0.0413 -0.9864 1.2237 +65847TIP3 OH2 9147 5.669 5.991 10.821 -0.6694 0.3440 -0.1184 +65847TIP3 H1 9148 5.727 6.052 10.776 -1.1468 0.5933 -0.3997 +65847TIP3 H2 9149 5.599 6.045 10.856 -0.3486 0.1459 0.8782 +65848TIP3 OH2 9150 11.128 9.388 13.031 -0.5165 -0.3848 -0.4755 +65848TIP3 H1 9151 11.103 9.480 13.023 0.3355 -0.1399 -0.4799 +65848TIP3 H2 9152 11.190 9.374 12.959 -1.5558 -1.2945 -1.2120 +65849TIP3 OH2 9153 1.423 10.601 13.482 0.1905 -0.0603 -0.6494 +65849TIP3 H1 9154 1.479 10.679 13.477 0.5537 -0.3245 -0.7536 +65849TIP3 H2 9155 1.478 10.534 13.523 -0.2899 -0.1154 -0.0728 +65850TIP3 OH2 9156 9.991 6.088 8.011 -0.2186 0.5496 -0.3407 +65850TIP3 H1 9157 9.982 6.070 7.917 0.2845 1.4265 -0.5667 +65850TIP3 H2 9158 10.002 6.183 8.017 1.7200 0.3324 0.4305 +65851TIP3 OH2 9159 4.423 7.169 10.557 0.0708 -0.0575 -0.2414 +65851TIP3 H1 9160 4.445 7.252 10.599 -0.8124 1.1389 -2.0185 +65851TIP3 H2 9161 4.345 7.139 10.602 0.8557 -0.3650 0.9500 +65852TIP3 OH2 9162 8.047 3.378 9.064 -0.2275 0.5410 0.5229 +65852TIP3 H1 9163 8.094 3.366 8.982 0.0290 3.3192 0.1439 +65852TIP3 H2 9164 8.114 3.403 9.127 -0.7791 1.5949 0.7239 +65853TIP3 OH2 9165 3.819 5.252 9.402 0.7642 -0.8768 0.7665 +65853TIP3 H1 9166 3.815 5.336 9.448 1.8692 -0.2701 -0.2047 +65853TIP3 H2 9167 3.751 5.259 9.335 1.9016 -0.0802 -0.3541 +65854TIP3 OH2 9168 6.523 2.567 10.322 0.0901 0.1914 -0.4172 +65854TIP3 H1 9169 6.524 2.487 10.374 -1.4931 0.1204 -0.4553 +65854TIP3 H2 9170 6.464 2.548 10.249 -0.1998 1.3414 -0.5048 +65855TIP3 OH2 9171 8.437 1.606 11.137 0.3213 -0.3280 -0.5587 +65855TIP3 H1 9172 8.418 1.665 11.064 1.0434 -1.4437 -1.7014 +65855TIP3 H2 9173 8.429 1.661 11.215 -1.1855 0.7320 -1.4108 +65856TIP3 OH2 9174 6.381 8.576 10.323 -0.1585 -0.7442 -0.0584 +65856TIP3 H1 9175 6.356 8.649 10.266 1.2121 -1.1961 -1.2970 +65856TIP3 H2 9176 6.388 8.500 10.264 -2.2123 -2.0894 1.2885 +65857TIP3 OH2 9177 5.307 0.113 11.390 -0.0632 -0.1610 0.5762 +65857TIP3 H1 9178 5.316 0.192 11.336 0.0493 -0.2322 0.4896 +65857TIP3 H2 9179 5.260 0.142 11.468 0.5788 0.1276 0.8553 +65858TIP3 OH2 9180 5.272 8.048 15.012 -0.0640 0.5748 -0.8322 +65858TIP3 H1 9181 5.291 7.958 14.985 1.3364 0.4766 0.3337 +65858TIP3 H2 9182 5.228 8.037 15.097 1.2678 0.9949 -0.0662 +65859TIP3 OH2 9183 3.082 6.496 10.256 0.7714 0.2448 -0.4268 +65859TIP3 H1 9184 3.135 6.434 10.206 1.6859 -0.6822 1.5719 +65859TIP3 H2 9185 3.013 6.443 10.296 -0.1347 1.0164 -0.8969 +65860TIP3 OH2 9186 0.853 0.108 13.449 0.2494 -0.3318 0.1743 +65860TIP3 H1 9187 0.861 0.094 13.354 0.9265 -1.0442 0.3332 +65860TIP3 H2 9188 0.943 0.117 13.480 -0.0048 1.7516 0.5015 +65861TIP3 OH2 9189 2.128 -0.013 14.613 0.2970 0.0300 -0.0993 +65861TIP3 H1 9190 2.190 0.028 14.554 -0.3296 0.0249 -0.7736 +65861TIP3 H2 9191 2.049 0.041 14.606 0.7307 1.0387 2.0091 +65862TIP3 OH2 9192 8.269 3.174 11.971 -0.3476 0.4241 -0.5834 +65862TIP3 H1 9193 8.230 3.239 12.029 -0.0579 -1.8591 2.4668 +65862TIP3 H2 9194 8.199 3.110 11.957 0.0052 0.2622 -1.6657 +65863TIP3 OH2 9195 8.045 6.369 9.693 -0.1352 0.2981 -0.2846 +65863TIP3 H1 9196 8.128 6.364 9.739 0.7411 -1.0010 -1.8747 +65863TIP3 H2 9197 7.999 6.288 9.717 -0.2196 0.2308 -0.6524 +65864TIP3 OH2 9198 3.066 8.161 15.262 -0.1206 0.4045 -0.1617 +65864TIP3 H1 9199 2.989 8.105 15.252 0.9707 -1.0724 -0.6089 +65864TIP3 H2 9200 3.105 8.134 15.345 0.1206 0.8763 -0.1191 +65865TIP3 OH2 9201 5.074 3.082 10.103 0.3698 0.0835 0.5468 +65865TIP3 H1 9202 4.998 3.030 10.076 0.2669 0.8503 -0.7176 +65865TIP3 H2 9203 5.040 3.172 10.111 1.1750 0.4726 -0.2473 +65866TIP3 OH2 9204 0.581 0.728 7.692 -0.5741 0.2670 -0.2116 +65866TIP3 H1 9205 0.530 0.687 7.761 -0.0683 0.7142 0.4328 +65866TIP3 H2 9206 0.672 0.715 7.717 -0.3727 3.0403 0.8242 +65867TIP3 OH2 9207 10.705 0.102 11.435 0.1119 -0.0156 0.4095 +65867TIP3 H1 9208 10.668 0.064 11.355 -0.1824 -0.3614 0.7077 +65867TIP3 H2 9209 10.779 0.046 11.456 -0.6012 -0.7374 1.1126 +65868TIP3 OH2 9210 5.836 6.291 12.745 -0.0408 0.1387 -0.1188 +65868TIP3 H1 9211 5.853 6.235 12.821 -0.3059 0.4413 0.1650 +65868TIP3 H2 9212 5.810 6.230 12.676 0.9634 -0.2207 -0.2055 +65869TIP3 OH2 9213 8.146 3.969 13.921 0.1839 -0.5117 0.6694 +65869TIP3 H1 9214 8.057 3.998 13.899 0.2114 -1.0009 -0.1245 +65869TIP3 H2 9215 8.144 3.874 13.912 0.6591 -0.5737 1.1465 +65870TIP3 OH2 9216 11.048 5.319 14.244 0.1265 0.5255 0.1802 +65870TIP3 H1 9217 11.117 5.301 14.180 0.4629 0.8345 0.4470 +65870TIP3 H2 9218 11.022 5.410 14.225 -0.2524 0.3899 0.0421 +65871TIP3 OH2 9219 11.079 3.085 8.904 0.0075 -0.3524 -0.1235 +65871TIP3 H1 9220 11.045 3.131 8.980 1.6787 -0.1483 0.5379 +65871TIP3 H2 9221 11.124 3.152 8.853 0.3331 -0.7913 -0.4238 +65872TIP3 OH2 9222 0.159 1.587 11.122 0.2544 0.0578 -0.0573 +65872TIP3 H1 9223 0.167 1.674 11.160 -0.1173 1.0589 -2.1255 +65872TIP3 H2 9224 0.183 1.527 11.193 -1.0139 1.7359 1.8836 +65873TIP3 OH2 9225 5.178 0.064 13.117 0.0998 -0.0074 0.2100 +65873TIP3 H1 9226 5.205 0.124 13.047 -0.5618 -1.4096 -1.3224 +65873TIP3 H2 9227 5.228 0.092 13.193 0.7929 1.6407 -0.7985 +65874TIP3 OH2 9228 9.258 9.107 15.119 -0.3041 -0.7754 -0.3223 +65874TIP3 H1 9229 9.320 9.036 15.102 1.7578 1.0286 -0.8950 +65874TIP3 H2 9230 9.296 9.154 15.193 -0.7694 0.6122 -0.9270 +65875TIP3 OH2 9231 2.736 9.118 10.071 0.5150 -0.5624 0.2732 +65875TIP3 H1 9232 2.744 9.203 10.115 1.2314 -0.9852 0.9666 +65875TIP3 H2 9233 2.651 9.085 10.099 -0.8894 0.9518 -1.8570 +65876TIP3 OH2 9234 9.325 4.329 14.086 -0.3044 0.5745 0.6071 +65876TIP3 H1 9235 9.262 4.280 14.034 -1.5810 -0.0948 2.6967 +65876TIP3 H2 9236 9.398 4.345 14.026 -1.8744 0.2550 -1.5048 +65877TIP3 OH2 9237 5.260 2.159 10.665 -0.3563 0.1538 0.4440 +65877TIP3 H1 9238 5.283 2.105 10.589 -0.5239 -1.8880 1.7780 +65877TIP3 H2 9239 5.344 2.182 10.704 -0.3182 -0.9011 1.0189 +65878TIP3 OH2 9240 1.681 8.667 11.566 0.4145 -0.4430 0.2646 +65878TIP3 H1 9241 1.635 8.749 11.585 0.4548 0.1097 -1.7777 +65878TIP3 H2 9242 1.613 8.600 11.574 -0.3194 0.1386 -0.7042 +65879TIP3 OH2 9243 3.647 8.357 11.631 0.2298 0.0032 0.1214 +65879TIP3 H1 9244 3.610 8.293 11.692 -0.4413 -0.4409 -0.7211 +65879TIP3 H2 9245 3.735 8.374 11.664 0.3373 -1.1788 0.4962 +65880TIP3 OH2 9246 9.725 3.514 10.546 0.2294 0.5380 0.4505 +65880TIP3 H1 9247 9.755 3.591 10.498 -0.1560 0.5817 0.2818 +65880TIP3 H2 9248 9.677 3.462 10.482 1.7852 -0.6193 0.1366 +65881TIP3 OH2 9249 6.600 3.856 9.429 1.2815 0.3791 -0.3028 +65881TIP3 H1 9250 6.523 3.799 9.419 0.2388 1.7407 -0.4354 +65881TIP3 H2 9251 6.637 3.832 9.513 1.3529 -1.0421 -0.7161 +65882TIP3 OH2 9252 0.920 0.232 7.769 -0.1047 -0.1037 -0.0292 +65882TIP3 H1 9253 0.930 0.187 7.685 -0.0248 -2.4367 1.1451 +65882TIP3 H2 9254 1.009 0.261 7.790 0.1903 -1.0329 0.0385 +65883TIP3 OH2 9255 11.535 6.875 9.526 0.4124 -0.1718 0.0008 +65883TIP3 H1 9256 11.516 6.890 9.433 0.1499 -0.5575 -0.0124 +65883TIP3 H2 9257 11.470 6.928 9.572 -0.6207 -1.3380 -0.0454 +65884TIP3 OH2 9258 5.513 10.654 13.449 -0.2057 -0.0244 0.1102 +65884TIP3 H1 9259 5.490 10.583 13.508 -0.5850 1.2124 1.5210 +65884TIP3 H2 9260 5.591 10.623 13.403 0.0211 -1.0894 1.1565 +65885TIP3 OH2 9261 7.714 6.280 10.784 0.4674 -0.0691 -0.0438 +65885TIP3 H1 9262 7.724 6.234 10.701 -1.2941 -0.8345 0.1181 +65885TIP3 H2 9263 7.720 6.373 10.761 -0.2539 -0.2612 -1.0956 +65886TIP3 OH2 9264 2.051 5.105 21.991 -0.3187 -0.4082 -0.9488 +65886TIP3 H1 9265 2.027 5.197 22.004 -0.6106 -0.3516 -1.8388 +65886TIP3 H2 9266 1.969 5.061 21.971 -0.8267 -1.5822 2.8205 +65887TIP3 OH2 9267 1.351 6.226 12.071 -0.4226 0.6198 0.2010 +65887TIP3 H1 9268 1.351 6.171 12.149 -1.4347 0.6025 0.1968 +65887TIP3 H2 9269 1.331 6.167 11.999 -0.2826 0.7769 0.0308 +65888TIP3 OH2 9270 7.118 9.308 14.431 0.4807 -0.2247 -0.2696 +65888TIP3 H1 9271 7.054 9.275 14.367 0.3825 -0.7456 0.0926 +65888TIP3 H2 9272 7.190 9.245 14.429 0.5246 -0.1886 0.0557 +65889TIP3 OH2 9273 2.179 11.389 16.147 0.5116 -0.6115 0.0144 +65889TIP3 H1 9274 2.136 11.307 16.123 -0.1240 0.6037 -3.5231 +65889TIP3 H2 9275 2.271 11.365 16.161 -0.0051 -2.1721 1.0210 +65890TIP3 OH2 9276 8.593 4.728 8.946 0.3264 0.7236 0.6552 +65890TIP3 H1 9277 8.561 4.772 9.025 2.7856 2.7137 0.6465 +65890TIP3 H2 9278 8.535 4.759 8.876 -1.7596 -0.9172 1.5466 +65891TIP3 OH2 9279 9.059 3.738 9.903 0.0155 -0.5494 0.2288 +65891TIP3 H1 9280 9.094 3.663 9.855 0.8813 -0.2486 0.3816 +65891TIP3 H2 9281 9.065 3.713 9.996 -0.7654 -0.7444 0.2377 +65892TIP3 OH2 9282 5.647 5.061 14.944 0.1509 -0.6883 0.4469 +65892TIP3 H1 9283 5.719 5.090 14.889 0.8566 0.8093 2.0668 +65892TIP3 H2 9284 5.622 4.976 14.908 0.4560 0.2631 -2.2469 +65893TIP3 OH2 9285 5.431 0.385 12.919 -0.0747 -0.5395 0.4516 +65893TIP3 H1 9286 5.527 0.383 12.921 -0.0557 -0.1224 0.0147 +65893TIP3 H2 9287 5.406 0.294 12.935 0.4216 -0.8825 -0.6323 +65894TIP3 OH2 9288 4.342 1.806 12.861 0.4346 0.6640 -0.4903 +65894TIP3 H1 9289 4.345 1.895 12.827 -0.5868 0.3670 -1.4215 +65894TIP3 H2 9290 4.321 1.752 12.785 1.6308 -0.4470 -0.0558 +65895TIP3 OH2 9291 0.445 4.096 14.814 -0.2873 -0.3941 0.1901 +65895TIP3 H1 9292 0.380 4.034 14.848 -0.6114 0.6195 1.4766 +65895TIP3 H2 9293 0.522 4.082 14.869 -0.9168 1.4737 1.6542 +65896TIP3 OH2 9294 2.128 0.061 8.854 0.2998 -0.2325 0.1981 +65896TIP3 H1 9295 2.092 0.099 8.934 -1.6358 -2.5384 0.5671 +65896TIP3 H2 9296 2.223 0.060 8.868 0.1321 1.0458 1.6690 +65897TIP3 OH2 9297 2.415 10.730 7.342 0.1623 -0.1703 0.4533 +65897TIP3 H1 9298 2.418 10.635 7.350 0.4679 -0.0266 2.5881 +65897TIP3 H2 9299 2.467 10.762 7.416 -1.3612 1.6702 0.8060 +65898TIP3 OH2 9300 9.254 2.595 11.296 -0.3059 -0.3176 0.6937 +65898TIP3 H1 9301 9.272 2.546 11.216 2.0452 1.7834 -0.1933 +65898TIP3 H2 9302 9.159 2.594 11.304 -0.5394 -1.6630 -1.3881 +65899TIP3 OH2 9303 9.814 6.874 10.975 0.0785 0.5675 0.6083 +65899TIP3 H1 9304 9.874 6.915 11.038 2.6299 -0.5247 -0.9232 +65899TIP3 H2 9305 9.774 6.802 11.024 0.9210 0.6160 1.4054 +65900TIP3 OH2 9306 2.794 9.152 11.289 0.2103 0.1600 -0.5247 +65900TIP3 H1 9307 2.754 9.139 11.375 0.7185 0.0244 -0.3095 +65900TIP3 H2 9308 2.851 9.228 11.300 0.1744 0.2265 -0.7802 +65901TIP3 OH2 9309 6.041 8.894 9.871 0.3552 0.0837 -0.7226 +65901TIP3 H1 9310 6.040 8.821 9.933 -1.5873 1.2131 0.6760 +65901TIP3 H2 9311 6.109 8.953 9.906 -1.2013 1.0499 0.8514 +65902TIP3 OH2 9312 9.928 5.400 10.310 0.3184 0.3931 0.6526 +65902TIP3 H1 9313 9.999 5.350 10.270 -0.2036 -0.0537 0.2778 +65902TIP3 H2 9314 9.856 5.396 10.247 0.2118 1.4981 0.6761 +65903TIP3 OH2 9315 7.215 1.930 10.073 0.4114 -0.9835 -0.0364 +65903TIP3 H1 9316 7.207 1.846 10.117 2.4563 -1.4744 -0.5097 +65903TIP3 H2 9317 7.126 1.953 10.048 -0.4193 -2.0935 1.7357 +65904TIP3 OH2 9318 4.491 4.299 13.818 0.1654 -0.0262 -0.2370 +65904TIP3 H1 9319 4.487 4.395 13.820 -1.0987 -0.0260 -1.2234 +65904TIP3 H2 9320 4.501 4.278 13.725 0.2948 -0.8638 -0.0415 +65905TIP3 OH2 9321 11.407 6.833 10.839 -0.0464 0.2753 0.4050 +65905TIP3 H1 9322 11.475 6.766 10.836 0.9813 1.3299 -1.9771 +65905TIP3 H2 9323 11.454 6.914 10.860 -0.6735 0.8811 -0.4865 +65906TIP3 OH2 9324 1.383 6.104 9.136 0.3489 0.0633 0.4505 +65906TIP3 H1 9325 1.446 6.109 9.064 -0.3791 -1.6009 -0.3502 +65906TIP3 H2 9326 1.335 6.187 9.131 1.2673 0.5872 -0.0580 +65907TIP3 OH2 9327 4.334 1.065 8.891 -0.2162 -0.1605 -0.0361 +65907TIP3 H1 9328 4.310 0.987 8.841 0.5292 0.3231 -1.1984 +65907TIP3 H2 9329 4.429 1.058 8.901 -0.1807 0.4721 0.0699 +65908TIP3 OH2 9330 0.670 6.048 8.509 -0.3887 0.0133 -0.4958 +65908TIP3 H1 9331 0.726 6.047 8.431 0.7400 0.0345 0.2935 +65908TIP3 H2 9332 0.713 6.109 8.569 -0.9764 -0.3704 0.3392 +65909TIP3 OH2 9333 0.406 6.575 7.627 0.5229 0.1363 -0.1021 +65909TIP3 H1 9334 0.357 6.527 7.561 1.5695 1.8865 -2.2630 +65909TIP3 H2 9335 0.346 6.644 7.655 0.7685 0.6095 -0.7244 +65910TIP3 OH2 9336 2.334 9.936 13.523 0.5814 -0.0490 0.1199 +65910TIP3 H1 9337 2.361 9.875 13.592 -2.3037 -2.4699 -0.6901 +65910TIP3 H2 9338 2.245 9.961 13.547 0.3299 0.8408 -1.6076 +65911TIP3 OH2 9339 0.226 2.742 15.240 0.3429 -0.2264 -0.3061 +65911TIP3 H1 9340 0.228 2.680 15.314 -0.8763 0.3344 0.2355 +65911TIP3 H2 9341 0.168 2.700 15.177 1.5304 -0.7902 -1.0576 +65912TIP3 OH2 9342 1.612 3.819 8.891 0.2405 0.0489 -0.6628 +65912TIP3 H1 9343 1.643 3.842 8.979 -1.6643 0.0828 0.0451 +65912TIP3 H2 9344 1.692 3.796 8.843 1.1866 -2.8546 1.9205 +65913TIP3 OH2 9345 8.640 6.778 8.260 0.5798 0.2472 0.1409 +65913TIP3 H1 9346 8.580 6.816 8.197 -0.2722 1.0481 1.3843 +65913TIP3 H2 9347 8.585 6.754 8.335 1.6698 0.1710 0.9542 +65914TIP3 OH2 9348 11.271 6.228 14.269 0.1606 -0.2537 0.2893 +65914TIP3 H1 9349 11.310 6.143 14.289 1.6836 0.3684 0.1785 +65914TIP3 H2 9350 11.231 6.218 14.183 -1.1287 -1.2918 0.9862 +65915TIP3 OH2 9351 3.019 10.720 8.740 0.0522 -0.0812 0.4889 +65915TIP3 H1 9352 2.931 10.691 8.764 -0.4054 0.7038 -0.1832 +65915TIP3 H2 9353 3.076 10.677 8.802 -0.9076 0.2447 1.6352 +65916TIP3 OH2 9354 3.115 6.645 13.228 0.1762 -0.3979 -0.3913 +65916TIP3 H1 9355 3.184 6.707 13.206 0.1626 -0.4961 -0.7103 +65916TIP3 H2 9356 3.070 6.629 13.145 -1.8748 1.6562 0.2052 +65917TIP3 OH2 9357 9.486 0.739 12.478 -0.3231 0.4856 0.1262 +65917TIP3 H1 9358 9.580 0.731 12.494 -0.4581 -1.6158 0.1304 +65917TIP3 H2 9359 9.475 0.711 12.387 -1.0620 -0.6460 0.5330 +65918TIP3 OH2 9360 10.151 5.483 10.416 0.2160 -0.4407 0.2169 +65918TIP3 H1 9361 10.061 5.465 10.388 0.3495 0.9107 -1.1933 +65918TIP3 H2 9362 10.193 5.520 10.339 1.8381 -0.5077 1.0337 +65919TIP3 OH2 9363 1.264 10.270 15.019 0.6108 -0.0370 0.3113 +65919TIP3 H1 9364 1.173 10.259 15.046 0.6660 -1.6005 -0.0041 +65919TIP3 H2 9365 1.269 10.359 14.985 -1.3546 -0.5588 -1.6132 +65920TIP3 OH2 9366 5.381 8.897 14.926 0.2921 0.2874 -0.0107 +65920TIP3 H1 9367 5.320 8.906 14.999 0.7396 1.5903 0.2219 +65920TIP3 H2 9368 5.344 8.951 14.857 0.3270 -0.2541 -0.4643 +65921TIP3 OH2 9369 0.806 4.503 11.317 0.4852 0.1220 0.1365 +65921TIP3 H1 9370 0.841 4.450 11.388 -1.3961 -1.0731 0.2527 +65921TIP3 H2 9371 0.882 4.543 11.276 2.0621 -2.9768 -0.2037 +65922TIP3 OH2 9372 3.575 0.818 9.982 0.0875 0.0783 -0.0479 +65922TIP3 H1 9373 3.542 0.841 9.896 -1.1008 0.7051 0.5481 +65922TIP3 H2 9374 3.547 0.727 9.995 -1.2642 0.5171 0.3406 +65923TIP3 OH2 9375 11.525 11.457 10.393 0.0469 -0.2959 -0.3420 +65923TIP3 H1 9376 11.509 11.486 10.303 -1.0804 1.0179 0.2426 +65923TIP3 H2 9377 11.536 11.538 10.443 3.6334 -0.9799 0.2698 +65924TIP3 OH2 9378 2.827 5.307 15.456 0.5434 -0.5090 -0.2167 +65924TIP3 H1 9379 2.832 5.266 15.370 0.9457 -0.3373 -0.2738 +65924TIP3 H2 9380 2.916 5.304 15.490 0.0583 -2.5183 1.0911 +65925TIP3 OH2 9381 3.787 10.978 12.610 -0.1271 -0.1696 -0.0999 +65925TIP3 H1 9382 3.849 11.010 12.676 -0.5621 -0.9170 0.7046 +65925TIP3 H2 9383 3.808 10.885 12.602 -0.1661 -0.1065 -0.9292 +65926TIP3 OH2 9384 5.296 1.060 15.283 -0.0889 -0.1190 0.1260 +65926TIP3 H1 9385 5.221 1.119 15.282 0.8607 1.1301 0.0479 +65926TIP3 H2 9386 5.352 1.091 15.212 -0.1104 -1.8878 -0.7207 +65927TIP3 OH2 9387 3.570 9.160 13.614 0.3271 0.2108 -0.0955 +65927TIP3 H1 9388 3.542 9.214 13.688 0.2891 0.3175 -0.1860 +65927TIP3 H2 9389 3.547 9.071 13.639 1.4872 0.0858 0.5776 +65928TIP3 OH2 9390 4.166 6.650 11.119 -0.0523 0.1798 -0.2179 +65928TIP3 H1 9391 4.261 6.659 11.108 0.1515 -0.5476 0.8536 +65928TIP3 H2 9392 4.139 6.728 11.167 0.4177 -0.7887 1.7038 +65929TIP3 OH2 9393 3.807 10.289 9.490 -0.1962 0.4046 -0.2061 +65929TIP3 H1 9394 3.755 10.234 9.547 1.2784 0.0270 0.8416 +65929TIP3 H2 9395 3.839 10.230 9.422 2.6651 -0.5394 1.7699 +65930TIP3 OH2 9396 6.251 0.125 16.730 -0.0031 0.2111 0.4821 +65930TIP3 H1 9397 6.233 0.219 16.730 0.9585 0.4856 -2.5612 +65930TIP3 H2 9398 6.345 0.118 16.742 0.5162 -0.0446 -2.7975 +65931TIP3 OH2 9399 6.282 7.558 12.048 -0.0636 -0.4060 -0.2049 +65931TIP3 H1 9400 6.374 7.555 12.019 0.2459 -1.1783 0.7813 +65931TIP3 H2 9401 6.265 7.470 12.080 -1.4104 -0.4877 -1.0815 +65932TIP3 OH2 9402 7.737 4.828 13.266 0.1689 -0.3419 0.6075 +65932TIP3 H1 9403 7.677 4.776 13.211 0.6699 -0.2345 -0.0535 +65932TIP3 H2 9404 7.742 4.780 13.348 1.2091 -1.7531 -0.2533 +65933TIP3 OH2 9405 3.968 7.150 14.915 0.2989 -0.3183 -0.2082 +65933TIP3 H1 9406 4.026 7.215 14.955 0.2919 1.6614 -3.0428 +65933TIP3 H2 9407 3.983 7.160 14.821 -1.6515 -2.6619 -0.8741 +65934TIP3 OH2 9408 7.709 1.488 11.498 -0.6292 -0.9385 -0.5565 +65934TIP3 H1 9409 7.671 1.573 11.475 0.4382 -0.1374 0.5739 +65934TIP3 H2 9410 7.655 1.425 11.451 -2.8616 0.2043 0.3218 +65935TIP3 OH2 9411 2.054 8.854 15.797 0.7417 0.3133 -0.5235 +65935TIP3 H1 9412 2.114 8.781 15.808 -0.0349 -0.2815 -0.1347 +65935TIP3 H2 9413 1.976 8.829 15.847 0.8549 1.8624 0.5124 +65936TIP3 OH2 9414 6.864 0.622 8.994 -0.1030 0.0300 0.3703 +65936TIP3 H1 9415 6.895 0.698 9.044 0.4400 0.0919 -0.0430 +65936TIP3 H2 9416 6.796 0.657 8.937 0.1316 0.2055 0.1966 +65937TIP3 OH2 9417 4.105 1.472 15.818 -0.3223 -0.5545 -0.1085 +65937TIP3 H1 9418 4.098 1.430 15.904 2.3557 1.6424 1.3610 +65937TIP3 H2 9419 4.042 1.543 15.820 0.2646 -0.0407 0.3717 +65938TIP3 OH2 9420 3.070 10.527 14.028 -0.0800 0.6144 -0.2057 +65938TIP3 H1 9421 3.043 10.594 14.091 1.6499 0.7511 0.4658 +65938TIP3 H2 9422 3.125 10.573 13.965 -0.7397 0.2269 -1.0953 +65939TIP3 OH2 9423 0.925 8.429 14.150 0.4499 -0.4758 -0.1250 +65939TIP3 H1 9424 0.928 8.481 14.070 0.6018 -0.7262 -0.2836 +65939TIP3 H2 9425 0.990 8.470 14.208 1.3409 -1.1191 -0.6409 +65940TIP3 OH2 9426 3.552 6.559 12.116 0.2845 0.2953 0.3697 +65940TIP3 H1 9427 3.461 6.568 12.089 0.0562 1.3471 1.4199 +65940TIP3 H2 9428 3.582 6.479 12.073 -1.5310 -0.8251 1.0880 +65941TIP3 OH2 9429 9.563 7.548 9.136 0.2749 -0.0235 0.1078 +65941TIP3 H1 9430 9.656 7.568 9.123 0.2177 0.3280 0.2281 +65941TIP3 H2 9431 9.516 7.615 9.086 0.0860 -0.1962 0.0519 +65942TIP3 OH2 9432 9.812 3.441 14.151 0.4016 0.5337 0.3432 +65942TIP3 H1 9433 9.735 3.409 14.199 -0.0149 2.1331 0.8055 +65942TIP3 H2 9434 9.782 3.449 14.060 -0.0543 1.2983 0.5490 +65943TIP3 OH2 9435 10.026 10.520 14.096 0.4498 -0.4860 -0.1969 +65943TIP3 H1 9436 10.053 10.564 14.176 -0.7660 2.1347 -1.0973 +65943TIP3 H2 9437 9.946 10.566 14.069 0.8164 -1.2241 -2.9028 +65944TIP3 OH2 9438 6.603 4.678 11.264 -0.0373 -0.1396 0.0985 +65944TIP3 H1 9439 6.680 4.724 11.297 -1.3577 2.8964 -0.6323 +65944TIP3 H2 9440 6.531 4.739 11.282 -2.0594 -2.2140 -0.5487 +65945TIP3 OH2 9441 3.086 10.327 8.476 -0.3471 -0.0505 0.0923 +65945TIP3 H1 9442 3.119 10.292 8.393 -0.5397 -0.5978 0.2449 +65945TIP3 H2 9443 3.154 10.389 8.504 1.8256 -2.8982 1.6254 +65946TIP3 OH2 9444 8.608 3.353 12.326 -0.3398 0.0860 -0.0075 +65946TIP3 H1 9445 8.700 3.354 12.300 -0.0421 -0.3894 0.9956 +65946TIP3 H2 9446 8.581 3.262 12.315 -0.4349 0.0453 0.5429 +65947TIP3 OH2 9447 7.312 9.799 9.531 0.2402 0.1497 -0.5599 +65947TIP3 H1 9448 7.226 9.828 9.560 0.7142 0.8288 0.2370 +65947TIP3 H2 9449 7.355 9.768 9.611 1.0846 0.7479 -0.7599 +65948TIP3 OH2 9450 10.901 11.497 8.472 -0.3426 0.3774 -0.1556 +65948TIP3 H1 9451 10.988 11.517 8.437 -0.0584 0.5677 0.6344 +65948TIP3 H2 9452 10.885 11.567 8.535 0.6342 -1.7354 2.6576 +65949TIP3 OH2 9453 4.766 3.082 11.439 -0.0657 -1.1950 -0.1203 +65949TIP3 H1 9454 4.708 3.075 11.515 -1.0743 0.3850 -0.6914 +65949TIP3 H2 9455 4.714 3.047 11.366 -1.7599 3.1476 -1.2851 +65950TIP3 OH2 9456 7.601 7.370 7.077 0.1835 -0.0310 -0.0619 +65950TIP3 H1 9457 7.525 7.427 7.062 0.1614 0.1001 0.5175 +65950TIP3 H2 9458 7.566 7.281 7.069 -0.7117 -0.0648 3.0029 +65951TIP3 OH2 9459 0.878 6.163 8.659 0.5137 -0.1140 0.7557 +65951TIP3 H1 9460 0.908 6.080 8.622 1.0326 0.3484 0.1217 +65951TIP3 H2 9461 0.958 6.210 8.682 0.2950 0.9890 -0.6223 +65952TIP3 OH2 9462 9.276 6.606 10.893 -0.2167 0.3036 -0.4999 +65952TIP3 H1 9463 9.247 6.594 10.802 -0.5302 -0.7517 -0.2699 +65952TIP3 H2 9464 9.372 6.600 10.888 -0.2022 0.6887 -0.8103 +65953TIP3 OH2 9465 5.655 10.848 18.291 -0.4619 0.4309 -0.2774 +65953TIP3 H1 9466 5.727 10.900 18.326 0.4784 0.0770 -1.6352 +65953TIP3 H2 9467 5.661 10.858 18.196 -1.6439 -0.3413 -0.4539 +65954TIP3 OH2 9468 8.126 3.716 14.970 -0.1719 -0.1512 -0.1738 +65954TIP3 H1 9469 8.181 3.791 14.993 1.2059 -0.6675 -1.5836 +65954TIP3 H2 9470 8.139 3.705 14.876 -2.0085 -0.8752 -0.3721 +65955TIP3 OH2 9471 10.953 4.075 12.255 0.1269 -0.1036 -0.3216 +65955TIP3 H1 9472 11.043 4.097 12.280 0.0146 -0.3462 0.3333 +65955TIP3 H2 9473 10.901 4.104 12.330 -0.5155 1.3625 -1.2899 +65956TIP3 OH2 9474 8.237 7.764 9.183 -0.5862 0.4314 0.5218 +65956TIP3 H1 9475 8.243 7.681 9.136 -0.9730 0.0414 1.1482 +65956TIP3 H2 9476 8.150 7.798 9.161 -1.3454 -0.4413 2.0509 +65957TIP3 OH2 9477 3.702 5.437 12.510 0.0300 0.5849 0.3435 +65957TIP3 H1 9478 3.669 5.426 12.599 -2.0515 -1.2099 -0.5420 +65957TIP3 H2 9479 3.645 5.504 12.472 0.4256 0.8065 0.1390 +65958TIP3 OH2 9480 9.525 1.049 12.295 0.2203 0.5805 -0.5106 +65958TIP3 H1 9481 9.557 1.045 12.385 -0.8906 0.7158 -0.0924 +65958TIP3 H2 9482 9.440 1.004 12.298 1.3701 -1.9068 -2.0603 +65959TIP3 OH2 9483 8.532 4.159 15.200 0.8944 -0.1199 0.2429 +65959TIP3 H1 9484 8.600 4.213 15.240 -0.6273 0.0433 2.8251 +65959TIP3 H2 9485 8.470 4.222 15.163 1.8731 -0.2662 -1.8024 +65960TIP3 OH2 9486 3.797 8.814 11.262 -0.0397 0.0221 -0.6120 +65960TIP3 H1 9487 3.805 8.909 11.255 -0.8831 0.1093 -0.4770 +65960TIP3 H2 9488 3.708 8.800 11.292 -0.3393 -0.8608 -1.8380 +65961TIP3 OH2 9489 6.109 9.845 15.021 0.3212 -0.3919 0.3175 +65961TIP3 H1 9490 6.157 9.820 15.099 1.1043 1.2026 0.3873 +65961TIP3 H2 9491 6.160 9.917 14.983 -1.7840 1.1658 0.2069 +65962TIP3 OH2 9492 1.604 8.029 14.786 0.3800 0.3392 -0.1906 +65962TIP3 H1 9493 1.669 7.962 14.764 -0.7259 -0.0921 -2.3702 +65962TIP3 H2 9494 1.533 7.980 14.829 0.0054 0.2416 -0.9029 +65963TIP3 OH2 9495 1.002 5.626 13.553 0.3294 -0.0984 0.4658 +65963TIP3 H1 9496 1.050 5.572 13.491 -2.1862 1.6966 -3.4488 +65963TIP3 H2 9497 0.951 5.564 13.605 1.3508 -1.6598 -0.3115 +65964TIP3 OH2 9498 3.264 8.557 12.892 0.6029 0.1628 0.5059 +65964TIP3 H1 9499 3.290 8.564 12.800 -0.3856 -0.6731 0.1410 +65964TIP3 H2 9500 3.347 8.548 12.939 1.1445 0.9452 -0.2558 +65965TIP3 OH2 9501 0.716 9.664 9.319 -0.0807 0.5093 -0.1321 +65965TIP3 H1 9502 0.653 9.621 9.377 1.0516 2.2769 2.6178 +65965TIP3 H2 9503 0.798 9.617 9.334 0.1994 0.8947 -0.4273 +65966TIP3 OH2 9504 7.576 7.736 10.160 0.0329 -0.1966 0.3659 +65966TIP3 H1 9505 7.483 7.756 10.144 -0.0941 -1.2180 -0.2827 +65966TIP3 H2 9506 7.606 7.806 10.218 -0.5416 1.4817 -1.2581 +65967TIP3 OH2 9507 6.360 10.552 11.180 -0.2780 0.0151 0.1959 +65967TIP3 H1 9508 6.303 10.574 11.106 0.8853 0.6220 -0.5505 +65967TIP3 H2 9509 6.430 10.617 11.176 0.9463 -1.2284 0.5546 +65968TIP3 OH2 9510 2.857 7.218 13.514 0.3539 -0.2015 0.2795 +65968TIP3 H1 9511 2.882 7.305 13.482 -0.3158 1.6599 4.2268 +65968TIP3 H2 9512 2.763 7.225 13.530 0.5240 -1.1766 1.8682 +65969TIP3 OH2 9513 8.701 4.015 8.794 -0.3335 -0.5244 -0.2188 +65969TIP3 H1 9514 8.646 3.993 8.718 1.6369 0.1175 -1.9293 +65969TIP3 H2 9515 8.660 4.093 8.831 -1.1953 -0.6910 -0.7704 +65970TIP3 OH2 9516 4.580 2.881 10.112 0.5797 0.3657 0.4347 +65970TIP3 H1 9517 4.638 2.946 10.151 -0.1965 0.1937 1.9518 +65970TIP3 H2 9518 4.498 2.928 10.095 0.3969 0.0619 0.4599 +65971TIP3 OH2 9519 4.405 10.193 12.563 -0.0857 -0.2436 0.0289 +65971TIP3 H1 9520 4.379 10.263 12.502 -1.5763 -1.2331 -0.5242 +65971TIP3 H2 9521 4.406 10.236 12.648 1.0547 0.9357 -0.5471 +65972TIP3 OH2 9522 9.656 5.223 14.956 0.5008 0.6097 0.3517 +65972TIP3 H1 9523 9.714 5.250 15.027 1.0924 -0.0886 0.1518 +65972TIP3 H2 9524 9.714 5.180 14.893 -0.2653 -0.3021 0.2456 +65973TIP3 OH2 9525 4.948 5.949 8.539 -0.4889 0.3942 -0.3965 +65973TIP3 H1 9526 4.927 6.008 8.612 0.5798 -0.3260 0.5227 +65973TIP3 H2 9527 5.028 5.987 8.500 0.3631 -0.5560 0.3695 +65974TIP3 OH2 9528 11.214 3.307 9.210 0.4017 0.3500 0.2217 +65974TIP3 H1 9529 11.268 3.238 9.249 -0.0982 -0.1040 0.1174 +65974TIP3 H2 9530 11.204 3.372 9.279 -0.0666 -0.2155 0.6910 +65975TIP3 OH2 9531 9.439 9.456 11.475 -0.0768 -0.0186 0.0232 +65975TIP3 H1 9532 9.534 9.445 11.482 0.0280 -0.2368 -1.3886 +65975TIP3 H2 9533 9.414 9.504 11.554 0.8294 -2.1763 1.7139 +65976TIP3 OH2 9534 4.158 3.718 14.985 0.1592 -0.2355 0.7214 +65976TIP3 H1 9535 4.201 3.717 14.899 1.5636 -0.7575 1.4020 +65976TIP3 H2 9536 4.227 3.697 15.047 -1.0233 -0.7934 1.9085 +65977TIP3 OH2 9537 11.073 10.421 9.570 0.0547 0.2357 -0.3037 +65977TIP3 H1 9538 11.071 10.420 9.666 -2.5140 0.3218 -0.2878 +65977TIP3 H2 9539 11.159 10.457 9.549 -0.2162 2.6344 2.0327 +65978TIP3 OH2 9540 3.841 5.048 9.559 0.8754 0.0981 0.6224 +65978TIP3 H1 9541 3.855 5.115 9.493 0.0444 0.6026 0.9430 +65978TIP3 H2 9542 3.813 5.096 9.637 -1.0933 -0.6960 0.4545 +65979TIP3 OH2 9543 11.602 4.933 14.805 -0.0408 -0.3154 -0.1797 +65979TIP3 H1 9544 11.565 4.924 14.893 -0.6068 0.0999 -0.3683 +65979TIP3 H2 9545 11.573 5.020 14.775 1.7076 0.3599 -0.0490 +65980TIP3 OH2 9546 6.018 7.836 13.037 0.2140 0.3035 0.2932 +65980TIP3 H1 9547 6.092 7.885 13.000 -0.3362 0.4907 -0.5843 +65980TIP3 H2 9548 6.058 7.779 13.103 1.1946 0.1516 -0.4151 +65981TIP3 OH2 9549 3.351 3.319 14.613 0.4102 0.3162 0.9139 +65981TIP3 H1 9550 3.421 3.375 14.579 -0.3628 -0.0185 -1.4357 +65981TIP3 H2 9551 3.276 3.338 14.557 -1.3101 0.3393 3.0627 +65982TIP3 OH2 9552 5.235 6.348 9.337 0.5104 0.4266 0.4277 +65982TIP3 H1 9553 5.314 6.321 9.292 -0.0876 0.0211 -0.4063 +65982TIP3 H2 9554 5.245 6.442 9.351 0.6415 0.5908 -0.6955 +65983TIP3 OH2 9555 6.229 11.339 9.521 0.6913 0.2453 -0.7328 +65983TIP3 H1 9556 6.313 11.299 9.542 0.1252 -1.6461 -1.8394 +65983TIP3 H2 9557 6.168 11.303 9.585 0.5966 1.2073 -0.2594 +65984TIP3 OH2 9558 1.772 1.064 9.858 0.2107 0.4140 0.0569 +65984TIP3 H1 9559 1.856 1.109 9.868 0.7001 1.0169 -4.5402 +65984TIP3 H2 9560 1.795 0.974 9.835 -0.3607 0.4736 -0.8194 +65985TIP3 OH2 9561 1.951 5.960 11.925 -0.3495 0.3973 0.2989 +65985TIP3 H1 9562 1.987 5.901 11.992 2.4243 -0.2756 -1.6010 +65985TIP3 H2 9563 1.897 5.903 11.870 -1.1921 0.5868 0.9076 +65986TIP3 OH2 9564 8.423 9.187 15.914 -0.2432 -0.5899 -0.3080 +65986TIP3 H1 9565 8.479 9.262 15.935 -0.2579 -0.1396 -1.7403 +65986TIP3 H2 9566 8.450 9.161 15.826 -0.2287 -2.3115 0.1760 +65987TIP3 OH2 9567 5.119 8.273 7.755 -1.2797 -0.6131 -0.2027 +65987TIP3 H1 9568 5.057 8.316 7.813 0.3677 0.5161 0.7825 +65987TIP3 H2 9569 5.137 8.337 7.687 -2.5129 -1.6041 -1.5450 +65988TIP3 OH2 9570 6.110 10.393 16.507 -0.3798 0.5250 -0.3257 +65988TIP3 H1 9571 6.114 10.385 16.411 0.2017 0.9313 -0.3417 +65988TIP3 H2 9572 6.045 10.327 16.534 -0.7689 0.6103 -1.0228 +65989TIP3 OH2 9573 3.450 7.481 10.222 0.1287 0.2198 -0.5072 +65989TIP3 H1 9574 3.453 7.388 10.198 -2.3108 0.2886 -1.3811 +65989TIP3 H2 9575 3.536 7.515 10.196 0.7542 -1.6028 -0.9716 +65990TIP3 OH2 9576 11.616 4.855 10.503 0.3941 -0.2942 -0.0384 +65990TIP3 H1 9577 11.652 4.773 10.468 2.3571 0.4153 0.1948 +65990TIP3 H2 9578 11.661 4.865 10.587 -0.2550 0.7411 0.1888 +65991TIP3 OH2 9579 6.372 11.480 16.964 0.2008 -0.4582 0.2729 +65991TIP3 H1 9580 6.437 11.508 16.900 1.0162 0.5966 1.5209 +65991TIP3 H2 9581 6.298 11.539 16.950 -0.0176 -0.8687 -0.3369 +65992TIP3 OH2 9582 10.837 5.737 14.823 0.7274 0.7030 -0.4514 +65992TIP3 H1 9583 10.874 5.654 14.854 2.5548 0.6236 -2.5972 +65992TIP3 H2 9584 10.842 5.795 14.899 0.6166 -0.7670 0.7173 +65993TIP3 OH2 9585 10.436 11.055 15.137 0.0185 -0.1824 -0.3025 +65993TIP3 H1 9586 10.380 10.986 15.102 -1.0231 -0.2259 1.3152 +65993TIP3 H2 9587 10.517 11.011 15.161 0.0440 -0.4873 -0.9339 +65994TIP3 OH2 9588 8.519 4.705 13.193 0.0221 -0.6642 0.2348 +65994TIP3 H1 9589 8.499 4.612 13.199 -0.4890 -0.5901 -0.2623 +65994TIP3 H2 9590 8.502 4.739 13.281 -0.1447 -0.9702 0.3231 +65995TIP3 OH2 9591 3.002 6.653 12.552 0.3196 1.0387 -0.3770 +65995TIP3 H1 9592 2.984 6.654 12.458 -0.5740 2.2892 -0.2210 +65995TIP3 H2 9593 2.938 6.591 12.588 1.0966 0.0532 -0.6465 +65996TIP3 OH2 9594 9.488 4.154 14.252 -0.4174 -0.2015 -1.0243 +65996TIP3 H1 9595 9.568 4.129 14.207 -0.2017 -0.2987 -0.5972 +65996TIP3 H2 9596 9.418 4.123 14.196 -0.1571 -0.0055 -1.4645 +65997TIP3 OH2 9597 4.626 10.157 8.430 -0.3340 0.2149 0.3008 +65997TIP3 H1 9598 4.670 10.106 8.498 -0.2131 -0.3962 -0.2287 +65997TIP3 H2 9599 4.636 10.105 8.351 -2.0391 0.0394 0.1631 +65998TIP3 OH2 9600 3.020 10.199 12.553 0.8671 0.1939 0.0356 +65998TIP3 H1 9601 2.946 10.211 12.493 0.0860 0.4743 1.0110 +65998TIP3 H2 9602 3.081 10.268 12.531 0.1694 0.8674 0.1599 +65999TIP3 OH2 9603 11.112 5.402 11.301 0.0262 -0.3604 -0.6606 +65999TIP3 H1 9604 11.118 5.487 11.257 -1.6597 0.4452 0.5360 +65999TIP3 H2 9605 11.133 5.421 11.393 -1.4521 -0.9653 -0.1623 +66000TIP3 OH2 9606 0.300 10.341 15.015 0.1583 -0.1590 -0.7142 +66000TIP3 H1 9607 0.274 10.292 15.092 -0.7032 0.6442 -0.4640 +66000TIP3 H2 9608 0.219 10.382 14.985 0.9443 1.6527 -0.5037 +66001TIP3 OH2 9609 4.790 2.491 14.335 0.5448 -0.3520 0.1630 +66001TIP3 H1 9610 4.741 2.548 14.394 0.6358 0.2119 -0.3006 +66001TIP3 H2 9611 4.757 2.513 14.248 1.0047 -0.5820 -0.0726 +66002TIP3 OH2 9612 11.311 8.953 10.329 -0.0285 0.0029 -0.2971 +66002TIP3 H1 9613 11.372 8.916 10.392 -0.0945 -0.7842 -0.6842 +66002TIP3 H2 9614 11.315 9.048 10.344 -0.7348 -0.2238 1.5075 +66003TIP3 OH2 9615 6.573 6.403 13.907 0.1402 -0.6166 0.1181 +66003TIP3 H1 9616 6.597 6.403 13.815 2.0079 -0.9819 0.5597 +66003TIP3 H2 9617 6.478 6.416 13.908 0.2116 0.3607 -1.8063 +66004TIP3 OH2 9618 6.598 7.482 14.009 0.1651 0.5546 0.1116 +66004TIP3 H1 9619 6.620 7.572 14.031 -0.8226 0.8120 0.0792 +66004TIP3 H2 9620 6.518 7.488 13.958 2.1061 -0.0374 -3.2910 +66005TIP3 OH2 9621 6.033 8.384 15.134 0.5317 0.1379 -0.4366 +66005TIP3 H1 9622 5.977 8.388 15.056 1.3231 1.2880 -0.9778 +66005TIP3 H2 9623 6.073 8.470 15.139 0.4066 0.1213 1.3405 +66006TIP3 OH2 9624 3.035 9.340 12.729 0.3781 0.1908 0.6965 +66006TIP3 H1 9625 3.037 9.415 12.669 0.8813 0.0150 0.4875 +66006TIP3 H2 9626 3.125 9.330 12.758 0.6173 -1.2297 -0.4051 +66007TIP3 OH2 9627 7.226 5.069 13.215 0.0031 0.2303 0.2227 +66007TIP3 H1 9628 7.237 5.138 13.281 0.7013 -0.0994 0.4607 +66007TIP3 H2 9629 7.198 5.115 13.136 1.0108 0.8678 0.2166 +66008TIP3 OH2 9630 9.089 10.057 9.279 -0.3326 -0.2629 -0.2678 +66008TIP3 H1 9631 8.994 10.058 9.268 -0.0822 -0.9715 -3.3280 +66008TIP3 H2 9632 9.122 10.005 9.206 2.4704 0.5480 0.2674 +66009TIP3 OH2 9633 7.598 8.997 9.508 -0.1978 -0.1567 0.9762 +66009TIP3 H1 9634 7.560 8.920 9.466 -1.8686 1.8808 -1.6131 +66009TIP3 H2 9635 7.522 9.053 9.528 1.0398 1.5534 1.1391 +66010TIP3 OH2 9636 7.187 0.781 12.800 -0.1515 -0.0956 -0.0852 +66010TIP3 H1 9637 7.212 0.689 12.786 0.1068 -0.2788 1.3563 +66010TIP3 H2 9638 7.098 0.776 12.835 -0.2962 0.2345 -0.4033 +66011TIP3 OH2 9639 1.946 4.983 8.626 0.6327 0.1756 0.2856 +66011TIP3 H1 9640 2.026 4.994 8.678 0.3793 3.6894 0.1879 +66011TIP3 H2 9641 1.975 4.938 8.547 1.8613 -1.3350 1.5180 +66012TIP3 OH2 9642 10.292 1.103 11.015 0.0747 0.1229 -0.4289 +66012TIP3 H1 9643 10.295 1.073 10.924 0.0919 0.3567 -0.5076 +66012TIP3 H2 9644 10.294 1.199 11.008 -1.2323 0.1866 -0.2447 +66013TIP3 OH2 9645 4.927 7.016 14.112 0.3905 0.8372 0.9516 +66013TIP3 H1 9646 5.021 7.001 14.114 0.8069 3.0853 1.7304 +66013TIP3 H2 9647 4.910 7.051 14.024 0.9525 3.6727 1.8781 +66014TIP3 OH2 9648 8.505 9.193 12.482 -0.4201 0.8953 -0.4298 +66014TIP3 H1 9649 8.461 9.274 12.507 1.2112 1.4557 0.8591 +66014TIP3 H2 9650 8.547 9.163 12.563 1.7576 0.5775 -1.6003 +66015TIP3 OH2 9651 5.851 4.872 13.649 -0.0707 -0.3579 -0.8438 +66015TIP3 H1 9652 5.915 4.917 13.705 -2.1830 2.5992 -0.5782 +66015TIP3 H2 9653 5.899 4.855 13.568 1.3100 0.9974 -0.3631 +66016TIP3 OH2 9654 9.061 7.060 10.170 -0.0205 0.1330 0.9325 +66016TIP3 H1 9655 8.996 7.093 10.108 2.6689 0.4943 -1.9860 +66016TIP3 H2 9656 9.058 7.121 10.244 0.6200 3.4767 -1.5531 +66017TIP3 OH2 9657 3.568 1.817 9.432 0.6242 -0.0446 -0.0721 +66017TIP3 H1 9658 3.562 1.847 9.341 -0.0812 -0.0094 -0.0194 +66017TIP3 H2 9659 3.633 1.746 9.430 -0.6933 -1.2831 -0.9390 +66018TIP3 OH2 9660 2.303 9.389 7.436 -0.2577 0.4229 -0.2527 +66018TIP3 H1 9661 2.212 9.376 7.409 -0.6098 0.7742 0.7395 +66018TIP3 H2 9662 2.315 9.484 7.435 -0.3460 0.4666 0.9717 +66019TIP3 OH2 9663 7.108 9.699 12.333 -0.3222 -0.4164 -0.2259 +66019TIP3 H1 9664 7.156 9.771 12.293 -1.1233 1.1725 1.5281 +66019TIP3 H2 9665 7.141 9.695 12.423 -3.0694 0.4933 0.9418 +66020TIP3 OH2 9666 9.617 3.298 11.101 -0.0332 0.1414 0.2066 +66020TIP3 H1 9667 9.669 3.245 11.161 0.8317 0.9849 0.2375 +66020TIP3 H2 9668 9.677 3.317 11.028 -0.3148 1.0681 0.2004 +66021TIP3 OH2 9669 6.891 1.833 9.080 0.1664 -0.7309 -0.1914 +66021TIP3 H1 9670 6.975 1.877 9.067 -0.6183 0.3104 -2.2863 +66021TIP3 H2 9671 6.857 1.870 9.162 1.5915 -0.9473 0.5212 +66022TIP3 OH2 9672 2.506 5.747 13.090 1.1254 -0.2078 0.0215 +66022TIP3 H1 9673 2.566 5.739 13.164 1.5663 2.0629 -0.0222 +66022TIP3 H2 9674 2.426 5.785 13.127 0.2744 -1.6858 -0.2138 +66023TIP3 OH2 9675 1.386 4.447 13.027 0.0962 -0.0536 -0.3544 +66023TIP3 H1 9676 1.293 4.465 13.010 -0.3608 -2.0614 -0.2432 +66023TIP3 H2 9677 1.432 4.493 12.956 -1.2246 -1.5200 -2.2931 +66024TIP3 OH2 9678 5.307 4.040 9.489 -0.3852 -0.1677 -0.2866 +66024TIP3 H1 9679 5.328 4.108 9.425 -0.9641 -1.3634 -1.7896 +66024TIP3 H2 9680 5.231 4.074 9.536 1.2217 1.6218 1.2636 +66025TIP3 OH2 9681 9.118 2.389 15.488 -0.4309 0.6567 0.0212 +66025TIP3 H1 9682 9.137 2.296 15.476 -0.6665 0.5724 0.2875 +66025TIP3 H2 9683 9.086 2.396 15.579 -1.0209 0.8956 -0.1973 +66026TIP3 OH2 9684 8.003 5.661 9.265 0.1726 -0.2142 -0.6016 +66026TIP3 H1 9685 7.988 5.742 9.314 1.9753 -0.5652 0.5839 +66026TIP3 H2 9686 7.996 5.687 9.173 0.4037 1.2138 -0.2284 +66027TIP3 OH2 9687 4.478 4.756 10.561 0.2968 -0.4133 0.4167 +66027TIP3 H1 9688 4.539 4.813 10.608 0.9084 -0.2515 -0.5403 +66027TIP3 H2 9689 4.462 4.682 10.620 -1.4155 1.2532 2.1744 +66028TIP3 OH2 9690 7.518 0.370 10.099 -0.2342 0.4983 -0.2868 +66028TIP3 H1 9691 7.488 0.280 10.104 0.1794 0.3544 -0.3286 +66028TIP3 H2 9692 7.522 0.389 10.006 -2.5736 1.3403 -0.2639 +66029TIP3 OH2 9693 0.289 5.389 13.462 -0.9941 0.4897 0.0251 +66029TIP3 H1 9694 0.229 5.459 13.490 -1.4676 -0.0241 0.3295 +66029TIP3 H2 9695 0.331 5.360 13.543 -0.7997 0.4284 -0.0990 +66030TIP3 OH2 9696 4.038 5.637 14.205 -0.0739 -0.0860 -0.1018 +66030TIP3 H1 9697 4.125 5.670 14.185 0.6304 -1.4150 0.6153 +66030TIP3 H2 9698 4.034 5.552 14.160 -0.9470 -0.1019 -0.0071 +66031TIP3 OH2 9699 9.280 0.941 12.351 -0.3793 -0.0184 0.2652 +66031TIP3 H1 9700 9.282 0.851 12.319 3.0922 -0.4287 1.1581 +66031TIP3 H2 9701 9.260 0.934 12.444 -0.1150 0.1087 0.3340 +66032TIP3 OH2 9702 4.058 2.047 10.944 -0.4517 0.2624 0.3631 +66032TIP3 H1 9703 4.000 2.000 11.005 1.6398 -1.3209 1.2866 +66032TIP3 H2 9704 4.136 2.066 10.996 1.3317 -0.9325 -1.6995 +66033TIP3 OH2 9705 8.132 11.564 8.744 1.0888 -0.2309 0.0965 +66033TIP3 H1 9706 8.140 11.639 8.803 1.2441 -0.2091 0.0481 +66033TIP3 H2 9707 8.052 11.580 8.695 1.0823 -0.1340 0.1387 +66034TIP3 OH2 9708 0.797 4.068 12.655 -0.7229 0.1271 -0.1992 +66034TIP3 H1 9709 0.846 4.082 12.574 -0.0592 -1.7325 -0.1795 +66034TIP3 H2 9710 0.766 4.155 12.680 2.2607 1.3912 -0.4023 +66035TIP3 OH2 9711 6.621 6.157 14.216 -0.3510 0.3412 0.0228 +66035TIP3 H1 9712 6.587 6.111 14.293 0.7403 -1.5866 -0.5889 +66035TIP3 H2 9713 6.544 6.174 14.162 -0.8726 -0.1033 0.6113 +66036TIP3 OH2 9714 11.491 6.358 9.402 -0.1979 -0.3710 -0.3094 +66036TIP3 H1 9715 11.486 6.427 9.468 1.0448 -1.1635 0.6521 +66036TIP3 H2 9716 11.461 6.279 9.447 -0.3021 -0.7347 -0.9990 +66037TIP3 OH2 9717 4.946 4.371 12.770 0.8013 0.2060 0.3523 +66037TIP3 H1 9718 4.861 4.369 12.813 0.4398 -0.5751 -0.3889 +66037TIP3 H2 9719 4.959 4.463 12.747 -0.7826 0.0525 -1.3457 +66038TIP3 OH2 9720 8.766 5.954 7.869 -0.2405 -0.5429 -0.3796 +66038TIP3 H1 9721 8.680 5.991 7.853 -0.1158 -0.1561 -0.1765 +66038TIP3 H2 9722 8.773 5.881 7.808 -1.0670 -1.1372 0.2139 +66039TIP3 OH2 9723 7.259 6.932 11.748 0.6413 -0.4319 0.3814 +66039TIP3 H1 9724 7.219 6.942 11.834 -1.1337 -0.4641 -0.4005 +66039TIP3 H2 9725 7.186 6.912 11.689 1.3624 2.1604 -1.6279 +66040TIP3 OH2 9726 7.900 10.663 15.526 -0.6221 -0.3270 0.1114 +66040TIP3 H1 9727 7.873 10.697 15.441 -1.2530 -0.2183 0.3528 +66040TIP3 H2 9728 7.831 10.690 15.587 -0.0954 -0.2577 0.6929 +66041TIP3 OH2 9729 10.873 11.590 14.155 -0.4493 -0.3924 -0.0612 +66041TIP3 H1 9730 10.922 11.532 14.097 -1.4836 -2.5831 1.0992 +66041TIP3 H2 9731 10.790 11.544 14.169 -1.4549 1.5491 0.7190 +66042TIP3 OH2 9732 9.878 3.264 10.254 0.4543 -0.4268 0.0396 +66042TIP3 H1 9733 9.880 3.282 10.160 0.5047 0.6585 0.2360 +66042TIP3 H2 9734 9.932 3.332 10.293 -1.3124 0.4913 1.0412 +66043TIP3 OH2 9735 1.590 3.573 15.552 -0.1297 -0.7191 0.0890 +66043TIP3 H1 9736 1.608 3.623 15.631 -2.3334 1.1878 -0.5232 +66043TIP3 H2 9737 1.574 3.639 15.484 -1.2063 -2.2691 -1.2497 +66044TIP3 OH2 9738 6.321 0.271 14.701 0.4312 0.0414 -0.1555 +66044TIP3 H1 9739 6.251 0.215 14.735 0.5882 0.5719 1.0970 +66044TIP3 H2 9740 6.364 0.218 14.634 -0.3746 -0.7626 -0.0522 +66045TIP3 OH2 9741 5.904 9.197 16.787 0.2515 0.2129 0.2877 +66045TIP3 H1 9742 5.923 9.116 16.834 -1.6501 0.7261 2.0589 +66045TIP3 H2 9743 5.985 9.215 16.738 2.1229 -0.7337 2.8034 +66046TIP3 OH2 9744 3.105 5.515 10.779 0.4111 0.0416 0.3768 +66046TIP3 H1 9745 3.136 5.472 10.699 0.0996 -0.1077 0.3384 +66046TIP3 H2 9746 3.160 5.479 10.848 0.3335 -0.2139 0.3058 +66047TIP3 OH2 9747 8.018 10.015 16.809 0.1656 0.1572 0.5374 +66047TIP3 H1 9748 7.982 10.071 16.739 0.1966 -2.0763 -1.3729 +66047TIP3 H2 9749 8.112 10.014 16.792 0.0868 -1.0094 0.0882 +66048TIP3 OH2 9750 3.415 0.423 8.755 -0.5586 0.0614 0.4925 +66048TIP3 H1 9751 3.367 0.490 8.802 -0.2850 0.0550 0.7813 +66048TIP3 H2 9752 3.347 0.362 8.725 -0.8238 0.5447 0.0891 +66049TIP3 OH2 9753 2.522 4.401 13.805 0.1708 -0.1449 -0.1547 +66049TIP3 H1 9754 2.536 4.387 13.899 0.7018 1.3471 0.0292 +66049TIP3 H2 9755 2.610 4.402 13.768 0.1273 1.4155 -0.2940 +66050TIP3 OH2 9756 7.689 8.710 11.608 -0.0749 0.8008 -0.3739 +66050TIP3 H1 9757 7.689 8.790 11.660 1.2780 0.8314 -0.3704 +66050TIP3 H2 9758 7.687 8.741 11.517 0.1284 0.8334 -0.3684 +66051TIP3 OH2 9759 2.411 3.768 8.071 -0.0231 -0.3666 -0.3224 +66051TIP3 H1 9760 2.500 3.782 8.101 0.7565 -2.3779 -1.4766 +66051TIP3 H2 9761 2.416 3.775 7.976 -0.7161 -2.1210 -0.5326 +66052TIP3 OH2 9762 3.922 11.538 8.739 1.0008 -0.0612 0.1548 +66052TIP3 H1 9763 3.945 11.553 8.831 1.8205 -2.2085 0.3531 +66052TIP3 H2 9764 3.848 11.478 8.742 0.3814 0.6269 -0.6137 +66053TIP3 OH2 9765 3.733 6.927 10.090 -0.1939 -0.3647 -0.1630 +66053TIP3 H1 9766 3.752 7.014 10.057 -2.6324 0.0241 -0.7021 +66053TIP3 H2 9767 3.762 6.929 10.182 -0.0032 0.9099 -0.2416 +66054TIP3 OH2 9768 9.462 2.520 14.988 0.2117 0.5844 0.5205 +66054TIP3 H1 9769 9.478 2.614 14.977 -1.2133 0.6813 -1.0397 +66054TIP3 H2 9770 9.469 2.484 14.900 -1.6990 -0.3568 0.7160 +66055TIP3 OH2 9771 8.846 4.421 8.230 0.1369 -0.0236 -0.1700 +66055TIP3 H1 9772 8.842 4.331 8.260 0.7469 -0.6742 -1.8902 +66055TIP3 H2 9773 8.886 4.415 8.143 1.1160 1.9977 0.0820 +66056TIP3 OH2 9774 10.110 9.743 11.871 0.5991 -0.3999 0.0324 +66056TIP3 H1 9775 10.042 9.795 11.915 0.4154 0.5468 -1.2854 +66056TIP3 H2 9776 10.181 9.805 11.856 1.2110 -1.0500 0.2094 +66057TIP3 OH2 9777 4.621 11.438 8.710 -0.6877 -0.2224 0.2831 +66057TIP3 H1 9778 4.618 11.374 8.639 -0.1177 -1.6137 1.4508 +66057TIP3 H2 9779 4.614 11.385 8.790 -2.4512 1.3717 1.2612 +66058TIP3 OH2 9780 11.278 6.240 10.977 0.4348 -0.2109 -0.6914 +66058TIP3 H1 9781 11.196 6.223 11.025 0.0572 1.6034 -0.6444 +66058TIP3 H2 9782 11.259 6.213 10.887 -0.3495 0.5504 -0.7623 +66059TIP3 OH2 9783 6.698 0.774 14.632 0.5911 0.0040 0.6314 +66059TIP3 H1 9784 6.746 0.692 14.645 0.0054 -0.1559 1.8897 +66059TIP3 H2 9785 6.765 0.842 14.633 0.8147 -0.2149 2.3435 +66060TIP3 OH2 9786 1.815 2.094 13.500 0.1285 -0.0578 -0.2177 +66060TIP3 H1 9787 1.884 2.087 13.565 -0.8728 -2.4457 0.6950 +66060TIP3 H2 9788 1.739 2.127 13.549 -0.2985 -0.7140 -0.4200 +66061TIP3 OH2 9789 2.389 2.882 13.828 0.1596 -0.4703 0.7901 +66061TIP3 H1 9790 2.379 2.976 13.843 3.2516 -0.1387 1.3284 +66061TIP3 H2 9791 2.433 2.875 13.743 0.3917 -1.4130 0.9778 +66062TIP3 OH2 9792 1.371 3.967 10.750 0.1318 0.5279 -0.4695 +66062TIP3 H1 9793 1.383 3.933 10.661 -0.6640 -2.1003 0.3385 +66062TIP3 H2 9794 1.459 3.990 10.779 0.7460 -0.9990 -1.0515 +66063TIP3 OH2 9795 1.928 7.837 12.693 -0.1770 -0.6844 0.1024 +66063TIP3 H1 9796 1.920 7.906 12.759 0.7627 -2.4687 2.2331 +66063TIP3 H2 9797 2.022 7.822 12.686 -0.1661 0.1669 -2.5319 +66064TIP3 OH2 9798 6.971 3.873 15.328 -0.2053 0.1155 0.1577 +66064TIP3 H1 9799 7.016 3.815 15.389 0.8983 0.2373 -0.5057 +66064TIP3 H2 9800 6.997 3.841 15.241 -2.1939 -0.4173 -0.2886 +66065TIP3 OH2 9801 6.880 11.486 12.300 0.4112 0.3956 -0.3901 +66065TIP3 H1 9802 6.958 11.540 12.289 -0.1932 1.1132 -1.3407 +66065TIP3 H2 9803 6.846 11.476 12.211 0.0780 -0.9170 -0.1324 +66066TIP3 OH2 9804 0.950 7.013 8.795 0.0560 -0.0566 -0.2086 +66066TIP3 H1 9805 0.874 6.998 8.851 0.6192 -4.5746 -0.3095 +66066TIP3 H2 9806 1.025 7.013 8.855 0.3678 -1.0184 -0.5897 +66067TIP3 OH2 9807 6.115 11.469 11.034 0.2489 -0.3300 -0.7068 +66067TIP3 H1 9808 6.071 11.386 11.016 0.2327 -0.2577 -1.0033 +66067TIP3 H2 9809 6.054 11.536 11.005 0.6077 -0.2342 -1.2371 +66068TIP3 OH2 9810 4.064 0.935 10.319 -0.1672 -0.3298 0.0729 +66068TIP3 H1 9811 4.032 0.936 10.229 -1.0534 -1.2634 0.3596 +66068TIP3 H2 9812 4.078 1.028 10.340 0.5428 -0.1319 -1.1764 +66069TIP3 OH2 9813 6.201 2.217 12.716 0.1159 0.3722 0.4062 +66069TIP3 H1 9814 6.216 2.237 12.808 0.1686 -2.3252 1.0556 +66069TIP3 H2 9815 6.132 2.151 12.716 1.2530 -0.8980 -1.3597 +66070TIP3 OH2 9816 2.317 6.104 13.557 -0.5829 -0.2307 -0.1644 +66070TIP3 H1 9817 2.314 6.193 13.523 0.6724 -1.0115 -2.5225 +66070TIP3 H2 9818 2.401 6.100 13.605 -0.6754 -0.1345 0.0071 +66071TIP3 OH2 9819 3.525 6.762 13.778 -0.2695 -0.2151 -0.1798 +66071TIP3 H1 9820 3.552 6.848 13.745 -0.8493 -0.0879 -0.3358 +66071TIP3 H2 9821 3.502 6.713 13.699 -2.2265 0.2785 0.0368 +66072TIP3 OH2 9822 6.600 1.275 12.652 -0.7233 -0.1900 0.1181 +66072TIP3 H1 9823 6.615 1.347 12.713 -0.9291 0.8761 -1.0609 +66072TIP3 H2 9824 6.685 1.231 12.647 -0.6153 -0.0863 0.9005 +66073TIP3 OH2 9825 5.598 5.053 13.744 0.0223 0.1709 -0.5597 +66073TIP3 H1 9826 5.600 5.135 13.695 1.0449 0.7755 0.4347 +66073TIP3 H2 9827 5.668 5.000 13.707 -0.7290 -0.3363 -1.2967 +66074TIP3 OH2 9828 11.312 1.146 11.645 0.8569 0.4911 -0.0296 +66074TIP3 H1 9829 11.341 1.103 11.564 -1.7895 -1.8150 0.1063 +66074TIP3 H2 9830 11.365 1.104 11.713 -0.5229 -1.5192 -0.0929 +66075TIP3 OH2 9831 8.559 9.532 8.033 -0.1109 0.6189 -0.8482 +66075TIP3 H1 9832 8.465 9.540 8.046 -0.1796 -0.2797 -0.7490 +66075TIP3 H2 9833 8.596 9.533 8.122 0.1642 2.8494 -0.9189 +66076TIP3 OH2 9834 7.252 1.695 15.528 0.3429 0.3296 0.6897 +66076TIP3 H1 9835 7.284 1.724 15.613 -0.2825 -0.4690 1.2153 +66076TIP3 H2 9836 7.167 1.739 15.517 -0.2258 -0.6232 1.1219 +66077TIP3 OH2 9837 4.428 9.354 15.656 -0.1409 0.0447 0.4859 +66077TIP3 H1 9838 4.334 9.339 15.647 0.0527 -1.0843 0.1606 +66077TIP3 H2 9839 4.435 9.424 15.721 -1.2368 1.2581 -0.6430 +66078TIP3 OH2 9840 8.843 8.003 8.373 -0.7679 0.5386 0.1183 +66078TIP3 H1 9841 8.755 7.990 8.408 -1.0487 0.3567 -0.6245 +66078TIP3 H2 9842 8.829 8.018 8.279 -0.0293 0.8019 0.0470 +66079TIP3 OH2 9843 1.578 0.916 15.893 -0.5402 -0.1262 -0.7678 +66079TIP3 H1 9844 1.496 0.929 15.846 -1.0418 0.2095 0.1707 +66079TIP3 H2 9845 1.633 0.990 15.867 -1.2520 0.7238 0.0608 +66080TIP3 OH2 9846 8.403 2.385 9.208 -0.3030 -0.3844 0.0285 +66080TIP3 H1 9847 8.472 2.323 9.232 -2.8455 -2.6690 2.0188 +66080TIP3 H2 9848 8.396 2.377 9.113 1.7220 -0.4786 -0.1687 +66081TIP3 OH2 9849 0.642 9.465 8.354 -0.2560 0.1517 -0.0444 +66081TIP3 H1 9850 0.719 9.452 8.408 -1.1683 -1.4691 0.9557 +66081TIP3 H2 9851 0.648 9.556 8.324 1.0622 0.6316 1.5432 +66082TIP3 OH2 9852 6.098 7.921 13.695 0.2224 -0.0655 -0.2743 +66082TIP3 H1 9853 6.101 7.964 13.780 2.0985 0.2047 -0.4537 +66082TIP3 H2 9854 6.096 7.993 13.632 1.5123 -0.2365 -0.5230 +66083TIP3 OH2 9855 10.526 9.018 10.913 -0.1733 0.1867 -0.3925 +66083TIP3 H1 9856 10.536 9.104 10.871 -1.0129 0.3240 -0.3368 +66083TIP3 H2 9857 10.614 8.995 10.942 0.0822 0.9800 -0.5111 +66084TIP3 OH2 9858 6.189 9.511 13.406 0.5491 0.1064 0.3400 +66084TIP3 H1 9859 6.192 9.605 13.388 0.1397 0.4046 1.7093 +66084TIP3 H2 9860 6.096 9.493 13.422 0.3759 -0.8729 -1.5204 +66085TIP3 OH2 9861 4.960 10.001 8.245 0.1227 0.0546 -0.5480 +66085TIP3 H1 9862 5.053 9.976 8.249 0.6798 2.0339 0.3286 +66085TIP3 H2 9863 4.953 10.051 8.163 -0.0865 0.2200 -0.4279 +66086TIP3 OH2 9864 0.874 4.304 13.283 0.1957 0.1380 0.5566 +66086TIP3 H1 9865 0.819 4.375 13.316 -0.9413 -0.3391 -0.2477 +66086TIP3 H2 9866 0.961 4.322 13.319 -0.0283 2.0056 0.2332 +66087TIP3 OH2 9867 6.534 5.461 10.879 -0.4881 -0.1532 0.4106 +66087TIP3 H1 9868 6.606 5.455 10.815 -0.5757 0.3591 0.2616 +66087TIP3 H2 9869 6.489 5.377 10.872 0.1876 -0.5378 0.6108 +66088TIP3 OH2 9870 4.936 0.984 13.169 -0.0330 0.0487 -0.1759 +66088TIP3 H1 9871 4.975 0.896 13.163 -2.5782 -1.4441 2.3349 +66088TIP3 H2 9872 4.994 1.032 13.228 0.5019 -0.5199 -0.2271 +66089TIP3 OH2 9873 8.454 8.446 13.304 -0.5883 0.2000 -0.6361 +66089TIP3 H1 9874 8.426 8.357 13.284 0.6076 -0.7390 1.5196 +66089TIP3 H2 9875 8.458 8.449 13.400 -0.1096 2.4241 -0.6632 +66090TIP3 OH2 9876 1.043 10.714 11.181 0.5552 -0.1465 0.7950 +66090TIP3 H1 9877 1.102 10.648 11.143 -0.9797 -0.7082 -0.7556 +66090TIP3 H2 9878 1.074 10.797 11.145 -0.4724 -0.6012 -1.3094 +66091TIP3 OH2 9879 3.225 7.992 15.420 0.0949 -0.0550 0.1536 +66091TIP3 H1 9880 3.193 7.904 15.440 -1.1699 0.8819 2.7621 +66091TIP3 H2 9881 3.318 7.990 15.443 0.3051 -0.9361 -0.7237 +66092TIP3 OH2 9882 2.741 5.168 11.734 0.9865 0.1842 -0.2976 +66092TIP3 H1 9883 2.770 5.084 11.768 1.5920 0.3768 -0.3261 +66092TIP3 H2 9884 2.658 5.185 11.778 -1.7282 -2.6681 -3.7560 +66093TIP3 OH2 9885 9.393 6.418 11.988 -1.1535 -0.3044 -0.7113 +66093TIP3 H1 9886 9.480 6.380 12.000 -0.5236 0.5424 -2.2641 +66093TIP3 H2 9887 9.407 6.512 11.992 -2.4416 -0.1322 1.5214 +66094TIP3 OH2 9888 7.753 7.417 15.533 0.6355 -0.0800 -0.1387 +66094TIP3 H1 9889 7.776 7.355 15.602 1.6017 1.7727 1.3106 +66094TIP3 H2 9890 7.756 7.366 15.453 0.8063 -2.0264 1.0398 +66095TIP3 OH2 9891 5.251 7.350 14.836 -0.3475 -0.4941 -0.5894 +66095TIP3 H1 9892 5.185 7.353 14.767 0.1532 0.5311 -1.0442 +66095TIP3 H2 9893 5.269 7.256 14.847 -0.4415 -0.6817 -1.8566 +66096TIP3 OH2 9894 1.491 7.127 15.186 0.2014 0.0934 0.8388 +66096TIP3 H1 9895 1.558 7.154 15.249 0.2715 -0.3943 0.9789 +66096TIP3 H2 9896 1.527 7.048 15.145 -0.1705 -0.0147 0.7191 +66097TIP3 OH2 9897 9.995 7.083 14.317 0.4072 0.2061 -0.2160 +66097TIP3 H1 9898 10.056 7.011 14.303 -1.4927 -1.4080 -0.5858 +66097TIP3 H2 9899 9.909 7.044 14.306 -0.8705 1.7171 2.9791 +66098TIP3 OH2 9900 4.551 8.675 16.248 0.2174 0.3972 -0.0102 +66098TIP3 H1 9901 4.556 8.580 16.237 -1.2238 0.3814 -0.7621 +66098TIP3 H2 9902 4.465 8.699 16.215 0.4594 1.9531 0.3817 +66099TIP3 OH2 9903 10.434 1.324 9.623 0.1364 0.4058 0.3067 +66099TIP3 H1 9904 10.507 1.368 9.667 0.5622 0.5496 -0.5293 +66099TIP3 H2 9905 10.458 1.323 9.531 0.0956 -1.4982 0.2805 +66100TIP3 OH2 9906 0.936 3.892 9.790 0.1543 0.4420 -0.9362 +66100TIP3 H1 9907 0.987 3.813 9.809 0.9460 0.8878 -1.1622 +66100TIP3 H2 9908 0.895 3.874 9.706 1.3188 0.7397 -1.5820 +66101TIP3 OH2 9909 7.041 2.208 15.846 -0.0383 -0.0924 0.9129 +66101TIP3 H1 9910 7.070 2.136 15.902 1.1944 -0.6723 -0.4222 +66101TIP3 H2 9911 7.121 2.242 15.806 -0.8242 0.7216 -0.0250 +66102TIP3 OH2 9912 1.423 0.545 10.486 0.1171 0.0111 -0.2649 +66102TIP3 H1 9913 1.445 0.576 10.574 -0.8535 0.2826 -0.1085 +66102TIP3 H2 9914 1.467 0.607 10.428 2.4816 -1.3292 -0.0467 +66103TIP3 OH2 9915 4.383 10.594 14.067 0.2944 0.0575 0.1314 +66103TIP3 H1 9916 4.295 10.625 14.046 0.0535 -1.2944 -0.9478 +66103TIP3 H2 9917 4.436 10.674 14.071 -0.5311 0.7152 -1.3884 +66104TIP3 OH2 9918 10.187 6.062 14.756 0.1963 0.6785 0.2092 +66104TIP3 H1 9919 10.276 6.073 14.723 -0.3137 -1.1945 -2.0190 +66104TIP3 H2 9920 10.132 6.100 14.687 -0.7843 0.6014 0.9354 +66105TIP3 OH2 9921 11.129 9.885 12.501 0.0851 -0.2289 0.3178 +66105TIP3 H1 9922 11.087 9.951 12.445 -0.2146 -0.6397 0.0531 +66105TIP3 H2 9923 11.192 9.842 12.442 1.3554 0.7924 0.8606 +66106TIP3 OH2 9924 2.313 6.861 14.680 0.2472 0.0360 0.5002 +66106TIP3 H1 9925 2.236 6.896 14.726 1.0316 0.3767 1.5978 +66106TIP3 H2 9926 2.282 6.780 14.640 -0.7240 0.2443 0.8028 +66107TIP3 OH2 9927 8.769 3.160 9.456 0.3670 0.1101 0.2285 +66107TIP3 H1 9928 8.685 3.182 9.497 0.1429 0.1451 -0.2350 +66107TIP3 H2 9929 8.747 3.092 9.392 0.5008 0.8715 -0.6542 +66108TIP3 OH2 9930 3.537 5.775 14.395 0.6373 0.2474 -0.0478 +66108TIP3 H1 9931 3.451 5.780 14.437 0.6100 -0.6864 0.0161 +66108TIP3 H2 9932 3.539 5.850 14.335 0.5373 1.4048 1.3479 +66109TIP3 OH2 9933 6.941 3.001 8.704 0.2493 0.3364 0.2596 +66109TIP3 H1 9934 6.870 2.948 8.741 0.2606 1.4211 1.9335 +66109TIP3 H2 9935 7.021 2.955 8.731 0.2395 0.7519 1.0175 +66110TIP3 OH2 9936 0.952 2.003 13.388 -0.2391 -0.4848 -0.4841 +66110TIP3 H1 9937 0.954 1.941 13.461 1.1456 0.7260 0.5534 +66110TIP3 H2 9938 0.859 2.019 13.372 -0.5856 -1.8143 0.0878 +66111TIP3 OH2 9939 4.405 2.850 9.685 0.1298 0.2825 -0.2474 +66111TIP3 H1 9940 4.353 2.874 9.609 0.8778 -1.0923 -1.2398 +66111TIP3 H2 9941 4.496 2.853 9.655 0.3713 -1.6260 0.1407 +66112TIP3 OH2 9942 11.550 3.273 13.047 0.2169 0.0175 0.6208 +66112TIP3 H1 9943 11.486 3.293 12.979 0.7692 -0.3897 -0.0260 +66112TIP3 H2 9944 11.499 3.275 13.129 -0.7565 -0.9042 0.0658 +66113TIP3 OH2 9945 3.488 6.823 9.999 0.0630 -0.4273 -0.0105 +66113TIP3 H1 9946 3.570 6.844 10.043 0.0007 -0.0993 -0.0481 +66113TIP3 H2 9947 3.474 6.730 10.017 1.1833 -0.8567 -1.2139 +66114TIP3 OH2 9948 8.896 8.009 10.507 0.0385 0.0621 0.1768 +66114TIP3 H1 9949 8.933 8.083 10.457 0.0936 0.9227 1.4568 +66114TIP3 H2 9950 8.948 7.934 10.479 0.2127 0.5533 -0.8999 +66115TIP3 OH2 9951 8.173 4.700 9.500 0.6347 0.4136 0.1548 +66115TIP3 H1 9952 8.207 4.690 9.589 2.9161 0.5217 -0.6315 +66115TIP3 H2 9953 8.102 4.635 9.495 0.2159 0.6335 2.1168 +66116TIP3 OH2 9954 3.426 9.802 14.338 -0.5154 0.2127 -0.1392 +66116TIP3 H1 9955 3.441 9.825 14.246 -0.2403 1.1114 0.1163 +66116TIP3 H2 9956 3.354 9.740 14.336 1.8524 -2.7726 -1.2840 +66117TIP3 OH2 9957 11.133 9.762 14.414 -0.1505 0.1786 0.0705 +66117TIP3 H1 9958 11.159 9.854 14.415 0.9089 -0.0824 -0.9700 +66117TIP3 H2 9959 11.043 9.762 14.446 0.8126 1.2171 3.1092 +66118TIP3 OH2 9960 7.524 0.678 10.030 -0.3097 0.1211 -0.0535 +66118TIP3 H1 9961 7.440 0.635 10.015 -0.8836 0.7638 1.1392 +66118TIP3 H2 9962 7.501 0.756 10.080 1.0315 0.1211 0.5877 +66119TIP3 OH2 9963 9.586 10.896 10.110 -0.0115 0.3306 0.1783 +66119TIP3 H1 9964 9.538 10.837 10.168 1.7867 -1.4175 -0.0120 +66119TIP3 H2 9965 9.606 10.972 10.165 0.5233 -0.7107 1.4905 +66120TIP3 OH2 9966 9.368 5.420 14.451 -0.0267 -0.1702 0.5375 +66120TIP3 H1 9967 9.354 5.448 14.360 2.3732 -0.5477 -0.0346 +66120TIP3 H2 9968 9.333 5.492 14.503 0.1815 0.9337 -0.7587 +66121TIP3 OH2 9969 3.557 2.595 11.014 0.4536 -0.7159 0.0253 +66121TIP3 H1 9970 3.613 2.665 10.980 2.7793 -2.8893 -0.9439 +66121TIP3 H2 9971 3.544 2.537 10.939 -0.5176 -1.8901 1.0712 +66122TIP3 OH2 9972 4.864 6.084 14.513 -0.1154 -0.2086 0.2299 +66122TIP3 H1 9973 4.947 6.039 14.494 -0.1667 -0.6232 0.9736 +66122TIP3 H2 9974 4.883 6.176 14.495 0.2048 -0.4178 -0.5997 +66123TIP3 OH2 9975 2.885 9.109 8.239 -0.1307 0.1368 0.1906 +66123TIP3 H1 9976 2.799 9.081 8.207 -0.8544 2.0617 0.2806 +66123TIP3 H2 9977 2.944 9.095 8.164 -0.5396 -1.0624 0.0764 +66124TIP3 OH2 9978 2.253 7.733 9.027 0.1938 0.3088 0.6617 +66124TIP3 H1 9979 2.207 7.734 9.111 -0.7113 1.6746 0.1921 +66124TIP3 H2 9980 2.197 7.785 8.968 0.0370 -1.8260 -1.2201 +66125TIP3 OH2 9981 9.066 7.610 10.092 0.4926 0.0355 0.4502 +66125TIP3 H1 9982 9.055 7.517 10.112 0.7716 -0.1560 -0.2215 +66125TIP3 H2 9983 8.985 7.636 10.049 0.5311 0.0191 0.3665 +66126TIP3 OH2 9984 7.049 2.547 13.314 0.0409 0.0244 0.5798 +66126TIP3 H1 9985 7.019 2.498 13.390 0.1309 -1.7672 -0.4878 +66126TIP3 H2 9986 7.121 2.495 13.278 -1.1351 -0.1433 -1.7419 +66127TIP3 OH2 9987 0.443 9.233 10.026 0.1230 -0.1895 -0.4732 +66127TIP3 H1 9988 0.360 9.241 9.980 0.6126 -0.2368 -1.3889 +66127TIP3 H2 9989 0.437 9.150 10.073 0.1437 -0.8440 -1.5861 +66128TIP3 OH2 9990 5.619 1.749 9.394 -0.2184 -0.2206 -0.3507 +66128TIP3 H1 9991 5.619 1.679 9.328 0.2933 1.3784 -2.1439 +66128TIP3 H2 9992 5.711 1.771 9.406 -0.2572 -0.9009 1.4151 +66129TIP3 OH2 9993 1.705 5.544 11.966 0.9225 0.1519 0.3843 +66129TIP3 H1 9994 1.762 5.566 11.893 0.9712 -0.6762 0.1611 +66129TIP3 H2 9995 1.627 5.506 11.926 0.9310 -0.2669 0.7546 +66130TIP3 OH2 9996 1.366 4.409 13.969 0.3357 0.1790 0.0410 +66130TIP3 H1 9997 1.319 4.418 13.886 -1.0746 0.8378 0.8667 +66130TIP3 H2 9998 1.326 4.331 14.010 1.4906 -0.5478 -0.1787 +66131TIP3 OH2 9999 5.657 5.807 12.964 0.8208 0.7465 -0.2947 +66131TIP3 H110000 5.621 5.719 12.974 -2.0670 1.8124 -0.3733 +66131TIP3 H210001 5.724 5.814 13.032 0.0498 -0.9831 0.6951 +66132TIP3 OH210002 0.054 6.469 8.611 -0.5526 -0.1671 -0.0628 +66132TIP3 H110003 0.007 6.388 8.589 -0.7105 -0.4086 1.0916 +66132TIP3 H210004 -0.014 6.536 8.615 -1.0444 -0.6896 2.5331 +66133TIP3 OH210005 3.828 1.840 10.161 -0.0557 -0.2199 0.4024 +66133TIP3 H110006 3.917 1.807 10.173 -0.2805 -0.7142 0.7244 +66133TIP3 H210007 3.774 1.762 10.151 -0.4910 0.0700 0.4437 +66134TIP3 OH210008 10.620 1.416 10.267 -0.7917 -0.6851 0.4935 +66134TIP3 H110009 10.577 1.471 10.203 -0.2138 -3.0438 -2.1282 +66134TIP3 H210010 10.556 1.348 10.288 -0.3409 -0.9552 1.0482 +66135TIP3 OH210011 7.875 5.221 10.917 0.5441 -0.5411 0.2602 +66135TIP3 H110012 7.876 5.140 10.968 -0.3046 0.1378 1.4129 +66135TIP3 H210013 7.958 5.264 10.939 1.3313 -1.4119 -0.9209 +66136TIP3 OH210014 8.349 1.269 13.006 0.3226 -0.0866 0.4364 +66136TIP3 H110015 8.443 1.254 12.995 -0.1722 -2.0002 -1.9855 +66136TIP3 H210016 8.340 1.364 13.003 2.1679 0.1551 0.8473 +66137TIP3 OH210017 3.875 10.469 14.750 0.3035 -0.2579 0.3158 +66137TIP3 H110018 3.828 10.387 14.766 0.9632 -0.9946 -1.3245 +66137TIP3 H210019 3.836 10.504 14.670 1.7553 -0.3319 -0.4653 +66138TIP3 OH210020 2.431 4.998 13.191 0.0812 0.6857 -0.2533 +66138TIP3 H110021 2.407 5.085 13.223 1.0443 0.0250 2.5960 +66138TIP3 H210022 2.364 4.940 13.228 1.4506 -0.1625 1.0540 +66139TIP3 OH210023 11.480 3.819 12.337 0.1379 0.6653 0.2976 +66139TIP3 H110024 11.565 3.776 12.336 -0.2468 -0.2714 2.0055 +66139TIP3 H210025 11.430 3.770 12.403 -1.0473 2.4343 0.7880 +66140TIP3 OH210026 8.621 5.240 14.075 0.3117 -0.2684 0.3674 +66140TIP3 H110027 8.571 5.231 14.156 -0.4009 -1.8778 -0.1856 +66140TIP3 H210028 8.604 5.158 14.028 -0.5705 1.2094 -2.1098 +66141TIP3 OH210029 5.904 10.383 10.053 0.4670 -0.1269 0.0061 +66141TIP3 H110030 5.886 10.460 9.999 1.0824 -0.2288 -0.3587 +66141TIP3 H210031 5.826 10.329 10.044 0.0048 0.4752 0.3092 +66142TIP3 OH210032 8.762 2.047 12.699 -0.7476 -0.0285 -0.4792 +66142TIP3 H110033 8.813 1.966 12.701 1.4384 1.0810 4.1916 +66142TIP3 H210034 8.824 2.114 12.669 -1.4897 0.3936 -1.1030 +66143TIP3 OH210035 11.110 2.623 10.454 0.1822 0.3256 0.3377 +66143TIP3 H110036 11.097 2.686 10.382 -2.2611 -0.9383 -0.4301 +66143TIP3 H210037 11.159 2.551 10.414 -0.4734 -0.0110 0.1199 +66144TIP3 OH210038 7.685 1.124 12.925 0.1592 0.3006 0.1501 +66144TIP3 H110039 7.680 1.034 12.955 -2.9425 -0.0430 -0.9579 +66144TIP3 H210040 7.712 1.118 12.833 1.8025 0.7012 0.5771 +66145TIP3 OH210041 6.839 1.986 12.576 0.1151 -0.4631 -0.6306 +66145TIP3 H110042 6.859 1.901 12.536 -0.6960 -1.3311 0.7162 +66145TIP3 H210043 6.859 2.050 12.508 1.1455 -1.7016 -1.5418 +66146TIP3 OH210044 11.618 0.946 13.883 -0.1316 -0.7480 0.2695 +66146TIP3 H110045 11.568 0.953 13.964 -2.1412 1.3246 -1.0202 +66146TIP3 H210046 11.552 0.928 13.815 0.7197 2.1780 -1.5154 +66147TIP3 OH210047 3.705 1.145 15.870 -0.0238 0.0255 0.0322 +66147TIP3 H110048 3.636 1.212 15.870 0.2632 0.3241 0.0294 +66147TIP3 H210049 3.710 1.117 15.778 0.7750 0.9633 -0.2260 +66148TIP3 OH210050 5.675 5.547 10.056 -0.2327 -0.7508 -0.3734 +66148TIP3 H110051 5.747 5.520 10.112 0.1086 -0.0103 -0.4373 +66148TIP3 H210052 5.694 5.508 9.971 1.9046 2.0856 -1.3355 +66149TIP3 OH210053 1.884 7.264 12.222 -0.2498 -0.0085 -0.1550 +66149TIP3 H110054 1.847 7.352 12.211 0.2827 0.3703 1.0129 +66149TIP3 H210055 1.807 7.207 12.229 -0.6031 0.4585 -0.1686 +66150TIP3 OH210056 8.260 3.151 12.863 -0.2762 0.3834 -0.0400 +66150TIP3 H110057 8.354 3.150 12.845 -0.1755 3.4256 -0.2574 +66150TIP3 H210058 8.251 3.108 12.948 1.2108 -0.5553 -0.3298 +66151TIP3 OH210059 1.413 3.748 11.167 -0.0501 0.3803 0.0453 +66151TIP3 H110060 1.374 3.788 11.090 0.2718 1.7544 0.5755 +66151TIP3 H210061 1.430 3.657 11.141 -0.4984 0.6631 -1.2855 +66152TIP3 OH210062 2.519 5.709 11.568 -0.5856 -0.5558 0.4667 +66152TIP3 H110063 2.559 5.630 11.606 -1.3901 -0.1779 2.2158 +66152TIP3 H210064 2.434 5.680 11.537 -0.4434 -0.5966 0.1125 +66153TIP3 OH210065 10.438 6.873 10.640 -0.1235 -0.1889 -0.2673 +66153TIP3 H110066 10.442 6.896 10.547 1.3688 -1.2989 -0.5118 +66153TIP3 H210067 10.429 6.777 10.640 -0.8392 -0.1387 0.7392 +66154TIP3 OH210068 4.219 3.864 8.079 0.0846 -0.5575 0.1603 +66154TIP3 H110069 4.156 3.934 8.062 1.6660 1.1904 1.1473 +66154TIP3 H210070 4.258 3.845 7.994 2.1734 2.3758 0.3232 +66155TIP3 OH210071 6.408 7.185 13.408 0.5038 0.1977 -0.0594 +66155TIP3 H110072 6.452 7.124 13.467 1.4601 -0.0046 -0.9435 +66155TIP3 H210073 6.406 7.140 13.323 -2.9895 -0.5256 0.2439 +66156TIP3 OH210074 4.095 4.437 12.806 -0.3851 -0.5924 0.0841 +66156TIP3 H110075 4.113 4.522 12.766 -0.8916 -1.5150 -2.2262 +66156TIP3 H210076 3.999 4.432 12.810 -0.3672 -1.1840 -0.1090 +66157TIP3 OH210077 2.591 8.356 10.716 -0.0640 0.0505 0.2218 +66157TIP3 H110078 2.538 8.282 10.687 -0.2008 0.0955 0.3543 +66157TIP3 H210079 2.630 8.326 10.798 0.9738 -0.3845 -0.4007 +66158TIP3 OH210080 6.507 10.409 9.399 0.2360 0.0899 0.1205 +66158TIP3 H110081 6.571 10.396 9.329 0.1040 -0.1209 0.0377 +66158TIP3 H210082 6.560 10.438 9.474 0.5038 -0.5787 0.2021 +66159TIP3 OH210083 6.883 0.883 8.443 -0.2025 -0.2060 -0.3478 +66159TIP3 H110084 6.859 0.845 8.527 0.5718 -0.3729 -0.1964 +66159TIP3 H210085 6.891 0.977 8.461 -1.2549 -0.0736 -0.5249 +66160TIP3 OH210086 0.960 9.120 8.551 -0.3879 -0.3592 -0.2588 +66160TIP3 H110087 0.927 9.210 8.554 -0.8780 -0.5423 -0.1649 +66160TIP3 H210088 1.035 9.124 8.492 -0.4848 0.0870 -0.3532 +66161TIP3 OH210089 5.150 4.721 14.647 -0.1828 0.5301 0.3871 +66161TIP3 H110090 5.160 4.812 14.673 -0.3103 0.6236 0.1098 +66161TIP3 H210091 5.121 4.677 14.727 -0.1960 0.7470 0.5028 +66162TIP3 OH210092 5.544 10.255 14.917 -0.3571 0.0843 -0.1701 +66162TIP3 H110093 5.455 10.221 14.908 -0.1580 -0.3085 -0.7489 +66162TIP3 H210094 5.576 10.216 14.998 -0.5884 -0.0647 -0.1479 +66163TIP3 OH210095 2.096 7.873 10.074 0.7993 0.1752 -0.2328 +66163TIP3 H110096 2.069 7.959 10.107 -0.3763 -0.2866 0.0604 +66163TIP3 H210097 2.137 7.892 9.990 0.2307 0.9961 -0.3412 +66164TIP3 OH210098 1.801 10.230 14.340 0.4164 -0.0554 0.4096 +66164TIP3 H110099 1.872 10.285 14.372 -0.0082 -0.0245 1.3264 +66164TIP3 H210100 1.750 10.209 14.418 -0.9696 0.4763 -0.3159 +66165TIP3 OH210101 9.720 7.983 9.691 -0.2382 0.4056 -0.2045 +66165TIP3 H110102 9.689 8.064 9.652 0.0208 0.9626 0.7120 +66165TIP3 H210103 9.712 7.997 9.786 -1.8644 -1.2978 -0.0299 +66166TIP3 OH210104 0.524 7.383 10.481 0.5126 0.1349 -0.0669 +66166TIP3 H110105 0.516 7.429 10.397 2.2986 -0.0018 -0.3584 +66166TIP3 H210106 0.598 7.426 10.524 -0.0526 -0.1492 1.2241 +66167TIP3 OH210107 3.649 5.128 13.187 0.4082 -0.3265 0.4566 +66167TIP3 H110108 3.596 5.194 13.233 -0.1060 0.0840 -0.6887 +66167TIP3 H210109 3.723 5.177 13.151 0.4327 -0.5109 0.2551 +66168TIP3 OH210110 5.825 0.070 13.331 -0.0646 0.7242 -0.2300 +66168TIP3 H110111 5.883 0.070 13.408 -0.4466 0.7481 0.0574 +66168TIP3 H210112 5.874 0.118 13.265 0.5528 0.1306 -0.2205 +66169TIP3 OH210113 8.683 4.606 7.892 -0.1522 -0.1028 0.5567 +66169TIP3 H110114 8.697 4.536 7.828 0.6195 -0.8490 1.5251 +66169TIP3 H210115 8.588 4.606 7.907 -0.2628 -0.3428 -0.0895 +66170TIP3 OH210116 0.883 0.787 8.910 0.6891 -0.2869 -0.9546 +66170TIP3 H110117 0.933 0.754 8.835 -1.6356 -1.1958 -2.2111 +66170TIP3 H210118 0.808 0.727 8.918 -0.3941 1.1681 0.6047 +66171TIP3 OH210119 10.292 9.916 13.757 0.0635 0.2903 -0.0490 +66171TIP3 H110120 10.264 9.991 13.705 0.5223 1.3124 1.1471 +66171TIP3 H210121 10.240 9.921 13.837 -0.2269 -0.9468 -0.1365 +66172TIP3 OH210122 10.179 4.985 10.035 -0.1578 0.5627 0.1311 +66172TIP3 H110123 10.118 4.917 10.066 -2.7642 1.9730 -1.5609 +66172TIP3 H210124 10.248 4.936 9.989 -0.5763 -1.0347 1.1186 +66173TIP3 OH210125 6.985 1.101 10.952 0.5241 -0.7163 -0.5943 +66173TIP3 H110126 7.053 1.072 10.891 0.3564 -1.4463 -0.4420 +66173TIP3 H210127 6.952 1.182 10.913 1.7260 -0.1376 -0.4850 +66174TIP3 OH210128 9.104 8.308 14.820 0.3525 0.6885 0.3427 +66174TIP3 H110129 9.104 8.219 14.856 0.7881 0.1515 -0.9548 +66174TIP3 H210130 9.011 8.329 14.810 0.2450 -0.3238 -1.0000 +66175TIP3 OH210131 1.964 0.581 14.918 0.4240 -0.0177 -0.3547 +66175TIP3 H110132 1.913 0.600 14.997 -0.9816 0.6779 -1.3791 +66175TIP3 H210133 1.980 0.667 14.879 1.7698 -0.2954 -0.4527 +66176TIP3 OH210134 9.690 4.147 8.284 -0.2836 -0.3091 -0.5848 +66176TIP3 H110135 9.748 4.118 8.214 -1.3697 -1.4537 -1.0436 +66176TIP3 H210136 9.631 4.210 8.242 0.8115 1.1483 -0.0351 +66177TIP3 OH210137 5.461 11.170 10.019 0.2007 -0.3396 -0.1605 +66177TIP3 H110138 5.400 11.201 9.951 0.9793 0.1367 -0.6529 +66177TIP3 H210139 5.414 11.097 10.060 -0.3970 -0.4814 -1.0436 +66178TIP3 OH210140 6.015 8.307 13.084 0.1476 0.1249 0.6860 +66178TIP3 H110141 6.091 8.267 13.127 -0.2428 -0.0320 1.2408 +66178TIP3 H210142 5.994 8.383 13.139 0.6055 0.8460 -0.1064 +66179TIP3 OH210143 8.019 3.151 11.082 -0.1470 0.3442 -0.2830 +66179TIP3 H110144 8.028 3.218 11.151 0.5524 1.1194 -1.0964 +66179TIP3 H210145 8.090 3.089 11.099 -1.8097 -1.1963 1.4901 +66180TIP3 OH210146 7.984 2.757 9.596 -0.0518 0.5704 0.3727 +66180TIP3 H110147 8.014 2.695 9.529 -0.3162 -0.7957 1.4740 +66180TIP3 H210148 8.062 2.805 9.622 0.1607 0.7043 -0.4904 +66181TIP3 OH210149 1.383 3.512 8.731 -0.0360 -0.1723 0.1989 +66181TIP3 H110150 1.305 3.530 8.679 -0.4771 -2.9157 -0.2722 +66181TIP3 H210151 1.386 3.583 8.795 -1.9106 0.9673 -0.8780 +66182TIP3 OH210152 2.918 8.551 13.455 -0.1480 0.0200 -0.2345 +66182TIP3 H110153 2.941 8.577 13.366 1.3971 -0.3898 0.0172 +66182TIP3 H210154 2.880 8.630 13.494 0.5525 0.6393 -0.7932 +66183TIP3 OH210155 6.359 3.092 13.842 0.5043 -0.0252 0.6503 +66183TIP3 H110156 6.370 3.006 13.801 1.4703 -0.9467 2.6676 +66183TIP3 H210157 6.268 3.116 13.822 1.0522 -0.0822 -2.4058 +66184TIP3 OH210158 6.441 9.676 12.558 -0.2175 -0.3935 -0.0599 +66184TIP3 H110159 6.360 9.628 12.543 -0.8923 0.3578 1.0297 +66184TIP3 H210160 6.452 9.730 12.481 0.1481 -1.7071 -0.9627 +66185TIP3 OH210161 1.365 6.269 9.974 0.1502 0.0449 0.1176 +66185TIP3 H110162 1.414 6.317 10.040 -1.0744 -1.4755 2.2619 +66185TIP3 H210163 1.273 6.278 10.001 -0.4195 -0.4758 -1.5061 +66186TIP3 OH210164 1.171 7.885 12.724 -0.0774 0.1005 0.4950 +66186TIP3 H110165 1.120 7.846 12.795 1.1001 0.2892 1.4922 +66186TIP3 H210166 1.262 7.863 12.746 0.2247 -1.5449 -2.0215 +66187TIP3 OH210167 8.969 10.809 9.657 -0.4140 0.1600 -0.0579 +66187TIP3 H110168 8.983 10.777 9.746 1.1213 0.7833 -0.0410 +66187TIP3 H210169 9.012 10.744 9.601 -0.4444 0.3156 -0.2641 +66188TIP3 OH210170 8.756 5.221 10.944 -0.0812 0.6165 0.0149 +66188TIP3 H110171 8.807 5.291 10.904 -1.0025 1.0991 -0.3278 +66188TIP3 H210172 8.670 5.226 10.903 -0.8211 0.6298 1.4943 +66189TIP3 OH210173 10.785 4.379 9.554 0.2061 -0.0762 0.4168 +66189TIP3 H110174 10.699 4.337 9.549 0.4618 -0.4770 -1.7473 +66189TIP3 H210175 10.804 4.405 9.464 1.3058 2.2166 1.2293 +66190TIP3 OH210176 5.197 2.740 7.385 0.1782 -0.2358 0.1373 +66190TIP3 H110177 5.175 2.660 7.431 0.1520 -0.4019 -0.1622 +66190TIP3 H210178 5.277 2.719 7.337 -1.9108 -1.4426 -3.2450 +66191TIP3 OH210179 1.900 4.923 10.150 0.2737 0.6224 0.3114 +66191TIP3 H110180 1.927 4.840 10.187 -1.3636 0.0033 0.2067 +66191TIP3 H210181 1.835 4.957 10.213 -0.0409 1.1746 -0.3011 +66192TIP3 OH210182 2.774 11.150 15.084 -0.6956 0.0104 0.2985 +66192TIP3 H110183 2.704 11.201 15.044 -1.0105 -0.9152 -0.3849 +66192TIP3 H210184 2.728 11.085 15.138 -0.3055 0.4459 1.1701 +66193TIP3 OH210185 2.190 4.232 9.883 -0.0112 -0.6250 0.1002 +66193TIP3 H110186 2.273 4.277 9.901 0.2655 -0.8960 -0.4726 +66193TIP3 H210187 2.216 4.147 9.849 -0.5400 -1.2776 1.2836 +66194TIP3 OH210188 3.197 2.891 13.367 0.0260 -0.6696 -0.1020 +66194TIP3 H110189 3.130 2.845 13.316 -1.6212 0.0119 1.3513 +66194TIP3 H210190 3.279 2.865 13.326 -1.1042 -1.4794 -2.0202 +66195TIP3 OH210191 5.209 8.065 11.807 -0.4094 -0.6604 -0.1165 +66195TIP3 H110192 5.236 8.140 11.754 -1.5224 0.0619 0.3067 +66195TIP3 H210193 5.262 8.071 11.886 -1.6006 0.6345 0.6230 +66196TIP3 OH210194 0.741 1.050 9.719 0.0387 -0.5268 0.0675 +66196TIP3 H110195 0.817 1.016 9.767 -0.3401 0.3465 1.3445 +66196TIP3 H210196 0.763 1.038 9.627 0.4435 -3.0750 0.4267 +66197TIP3 OH210197 10.817 5.606 11.946 0.6687 0.3535 -0.0948 +66197TIP3 H110198 10.729 5.602 11.983 0.3877 -0.6496 -0.8351 +66197TIP3 H210199 10.875 5.607 12.022 0.1013 -1.5307 0.4114 +66198TIP3 OH210200 6.512 5.257 8.607 -0.5145 0.6691 -0.7463 +66198TIP3 H110201 6.511 5.307 8.689 0.3409 -0.2807 -0.1368 +66198TIP3 H210202 6.508 5.166 8.634 -0.1315 0.3385 -1.7601 +66199TIP3 OH210203 0.211 6.560 14.172 -0.3224 0.1892 0.4896 +66199TIP3 H110204 0.253 6.634 14.216 0.1444 0.4133 -0.3154 +66199TIP3 H210205 0.280 6.522 14.118 -0.6920 -0.5361 0.5126 +66200TIP3 OH210206 4.955 0.051 9.530 -0.1570 -0.8511 -0.1496 +66200TIP3 H110207 4.967 0.072 9.438 0.6173 -1.0364 -0.0978 +66200TIP3 H210208 4.935 0.135 9.572 1.5955 -0.3945 -0.1541 +66201TIP3 OH210209 10.200 0.418 14.699 0.1181 -0.5651 -0.3819 +66201TIP3 H110210 10.205 0.411 14.794 -0.5102 1.8474 -0.1123 +66201TIP3 H210211 10.281 0.463 14.674 -1.0933 1.6687 -0.5661 +66202TIP3 OH210212 5.382 8.320 10.420 0.6528 -0.2892 -0.7202 +66202TIP3 H110213 5.347 8.291 10.504 2.1935 1.0528 0.4588 +66202TIP3 H210214 5.317 8.383 10.388 1.4063 1.4405 0.9561 +66203TIP3 OH210215 5.697 4.040 9.542 -0.3829 -0.1317 0.0924 +66203TIP3 H110216 5.771 4.100 9.553 -0.5700 0.1450 -0.1673 +66203TIP3 H210217 5.661 4.062 9.456 -0.5852 -0.4704 0.0901 +66204TIP3 OH210218 10.193 8.935 12.221 0.1355 0.6660 0.4440 +66204TIP3 H110219 10.181 8.994 12.146 -1.7243 -1.0658 -0.7088 +66204TIP3 H210220 10.221 8.852 12.182 0.9212 0.2296 1.8638 +66205TIP3 OH210221 1.612 6.624 12.578 -0.2255 -0.2795 -0.0163 +66205TIP3 H110222 1.563 6.659 12.504 0.4840 0.7075 -0.0330 +66205TIP3 H210223 1.637 6.536 12.551 -0.4674 -0.1361 -0.7125 +66206TIP3 OH210224 10.888 2.920 12.806 -0.3399 0.5042 -0.2811 +66206TIP3 H110225 10.892 2.859 12.733 -0.1057 2.0216 -1.5870 +66206TIP3 H210226 10.874 2.865 12.883 1.1426 -1.2824 -1.2238 +66207TIP3 OH210227 7.850 11.174 13.775 0.2027 -0.0078 -0.3458 +66207TIP3 H110228 7.845 11.247 13.836 -0.5482 1.2461 -1.8302 +66207TIP3 H210229 7.811 11.208 13.695 0.3029 -1.8943 -1.2354 +66208TIP3 OH210230 7.006 3.724 12.039 0.3423 -0.0464 0.0131 +66208TIP3 H110231 6.919 3.750 12.009 0.7238 -0.0917 -1.1641 +66208TIP3 H210232 6.989 3.655 12.104 -0.4630 -0.8383 -1.0037 +66209TIP3 OH210233 10.345 10.722 14.400 -0.3671 -0.3844 -0.5698 +66209TIP3 H110234 10.341 10.799 14.344 -0.9520 0.8929 1.1124 +66209TIP3 H210235 10.438 10.713 14.422 -0.2034 -0.6000 -1.3328 +66210TIP3 OH210236 7.596 1.424 12.049 0.2352 -0.4996 0.1269 +66210TIP3 H110237 7.627 1.495 11.993 0.3582 1.7684 2.8538 +66210TIP3 H210238 7.525 1.384 11.999 2.8085 -1.3081 -3.2922 +66211TIP3 OH210239 4.128 0.113 12.248 0.2348 -0.1281 0.1798 +66211TIP3 H110240 4.147 0.190 12.302 -2.3966 0.9836 -0.3121 +66211TIP3 H210241 4.143 0.142 12.158 -1.3213 0.0522 -0.0511 +66212TIP3 OH210242 9.000 3.016 10.136 0.4546 -0.4863 0.7843 +66212TIP3 H110243 9.049 2.999 10.217 -0.2867 -0.9780 1.1355 +66212TIP3 H210244 8.915 3.049 10.166 0.7873 1.0055 0.1736 +66213TIP3 OH210245 10.126 9.205 16.082 0.2024 -0.0465 0.6555 +66213TIP3 H110246 10.172 9.278 16.123 -0.7675 -0.0105 1.7343 +66213TIP3 H210247 10.144 9.130 16.139 1.8197 -0.8586 -0.8546 +66214TIP3 OH210248 1.833 9.240 9.662 -0.1058 0.3692 -0.4108 +66214TIP3 H110249 1.781 9.194 9.727 1.0338 1.4265 1.3102 +66214TIP3 H210250 1.787 9.322 9.648 0.1255 0.5254 -0.2578 +66215TIP3 OH210251 2.060 9.692 8.580 -0.0190 0.1209 0.2214 +66215TIP3 H110252 2.131 9.628 8.577 -0.1507 -0.0038 -0.2415 +66215TIP3 H210253 2.002 9.668 8.508 -0.8328 -0.1194 0.9412 +66216TIP3 OH210254 1.875 3.354 7.553 -0.3025 0.5668 0.7385 +66216TIP3 H110255 1.875 3.259 7.542 1.5760 0.6218 -0.2039 +66216TIP3 H210256 1.850 3.367 7.644 -0.5534 -0.8372 0.8959 +66217TIP3 OH210257 10.162 8.611 15.373 0.3517 -0.2997 0.0115 +66217TIP3 H110258 10.103 8.544 15.408 -1.7202 2.2684 1.7070 +66217TIP3 H210259 10.203 8.650 15.450 -0.3950 2.0386 -0.7074 +66218TIP3 OH210260 5.244 10.812 15.078 -0.1491 0.7936 0.2647 +66218TIP3 H110261 5.189 10.828 15.002 0.7144 -1.2559 -0.8860 +66218TIP3 H210262 5.257 10.717 15.079 1.6334 0.9861 1.7108 +66219TIP3 OH210263 0.625 1.845 10.362 0.9029 -0.1336 -0.1233 +66219TIP3 H110264 0.637 1.756 10.395 1.0962 -0.5862 -1.3689 +66219TIP3 H210265 0.671 1.846 10.278 1.6025 1.3897 0.2421 +66220TIP3 OH210266 4.413 4.799 14.203 0.2907 -0.5245 0.5097 +66220TIP3 H110267 4.453 4.884 14.223 -0.5459 -0.0684 0.2754 +66220TIP3 H210268 4.359 4.780 14.279 -0.1336 -0.4749 0.2212 +66221TIP3 OH210269 7.511 1.410 14.970 -0.4910 0.1767 0.6016 +66221TIP3 H110270 7.422 1.377 14.981 -0.0133 -1.4019 0.0166 +66221TIP3 H210271 7.520 1.428 14.877 0.5388 -2.0543 0.2099 +66222TIP3 OH210272 2.094 1.023 11.340 0.2635 0.0829 -1.0133 +66222TIP3 H110273 2.067 1.084 11.272 -1.1594 -0.7632 -1.2242 +66222TIP3 H210274 2.126 0.947 11.293 -2.6518 -1.3731 -0.8438 +66223TIP3 OH210275 10.890 1.709 9.517 -0.0083 0.3949 0.2158 +66223TIP3 H110276 10.818 1.755 9.475 0.8029 1.1880 -0.3495 +66223TIP3 H210277 10.887 1.738 9.608 0.4177 1.5057 -0.1073 +66224TIP3 OH210278 6.633 11.025 13.660 0.3756 0.1362 0.1554 +66224TIP3 H110279 6.561 11.068 13.614 1.3420 4.1092 1.9063 +66224TIP3 H210280 6.712 11.064 13.622 1.3904 -0.6670 1.3676 +66225TIP3 OH210281 8.558 0.455 9.898 -0.0946 -0.0607 -0.1144 +66225TIP3 H110282 8.628 0.456 9.964 0.2584 0.3572 -0.4854 +66225TIP3 H210283 8.488 0.507 9.936 -0.4145 -0.9146 0.4808 +66226TIP3 OH210284 10.528 4.616 13.585 -0.2450 -0.1183 0.2332 +66226TIP3 H110285 10.450 4.612 13.530 0.5267 0.3825 -0.9408 +66226TIP3 H210286 10.596 4.572 13.533 0.6297 0.7973 0.5696 +66227TIP3 OH210287 1.708 6.709 11.580 -0.3307 0.4637 0.2952 +66227TIP3 H110288 1.797 6.745 11.570 -0.4267 0.7142 0.3455 +66227TIP3 H210289 1.720 6.614 11.574 0.2136 0.3679 2.2577 +66228TIP3 OH210290 5.641 8.125 8.925 -0.5272 -0.0431 -0.0109 +66228TIP3 H110291 5.586 8.080 8.990 -0.0940 -1.3508 -0.5383 +66228TIP3 H210292 5.672 8.056 8.867 0.4231 0.8977 -0.6525 +66229TIP3 OH210293 5.864 7.092 9.007 -0.3472 0.2587 -0.1761 +66229TIP3 H110294 5.905 7.006 9.000 -1.2702 -0.2304 0.2446 +66229TIP3 H210295 5.867 7.111 9.101 1.8700 1.7220 -0.4621 +66230TIP3 OH210296 0.939 10.418 12.773 0.1518 0.1985 0.3646 +66230TIP3 H110297 0.933 10.484 12.704 0.7673 -1.4506 -1.3240 +66230TIP3 H210298 0.859 10.431 12.825 0.2223 2.2063 0.0655 +66231TIP3 OH210299 6.016 10.799 16.544 0.3283 -0.0360 0.3036 +66231TIP3 H110300 6.094 10.852 16.525 -0.3947 1.7138 1.8360 +66231TIP3 H210301 5.948 10.836 16.488 -0.1739 0.7344 1.3652 +66232TIP3 OH210302 9.705 2.939 12.971 -0.4189 -0.5247 -0.1126 +66232TIP3 H110303 9.783 2.913 12.922 -0.3277 0.2612 -0.4053 +66232TIP3 H210304 9.688 3.029 12.942 -0.2717 0.0151 1.4060 +66233TIP3 OH210305 3.731 0.620 8.788 -0.3935 0.3650 0.3379 +66233TIP3 H110306 3.802 0.683 8.791 -0.6290 0.6905 -0.4721 +66233TIP3 H210307 3.657 0.665 8.830 -0.0505 -0.0792 1.4319 +66234TIP3 OH210308 2.240 0.384 10.088 -0.1651 -0.6832 0.3446 +66234TIP3 H110309 2.177 0.437 10.137 -0.8623 -1.0535 -0.1435 +66234TIP3 H210310 2.209 0.386 9.998 0.1438 -1.4182 0.2111 +66235TIP3 OH210311 3.514 8.148 15.196 -0.2358 0.3865 -0.2108 +66235TIP3 H110312 3.430 8.102 15.209 0.0216 0.0193 0.1901 +66235TIP3 H210313 3.505 8.229 15.245 0.2672 -0.4306 1.3084 +66236TIP3 OH210314 7.035 5.525 10.179 0.3133 0.9094 0.3266 +66236TIP3 H110315 7.080 5.573 10.109 0.9210 -1.2247 -0.8582 +66236TIP3 H210316 6.942 5.540 10.162 0.4539 0.4946 -0.9289 +66237TIP3 OH210317 6.098 3.623 9.465 -0.2217 -0.0568 -0.4310 +66237TIP3 H110318 6.163 3.579 9.519 1.3848 0.8157 -1.5498 +66237TIP3 H210319 6.150 3.677 9.405 -2.0247 1.8539 -0.3926 +66238TIP3 OH210320 8.623 1.643 11.537 0.3364 0.0720 0.1565 +66238TIP3 H110321 8.655 1.723 11.496 0.9245 -1.1452 -1.9432 +66238TIP3 H210322 8.701 1.602 11.574 -0.2011 1.2033 2.7729 +66239TIP3 OH210323 7.493 9.994 13.088 -0.3372 0.2266 0.5411 +66239TIP3 H110324 7.412 9.955 13.055 -1.1588 0.2161 2.4301 +66239TIP3 H210325 7.561 9.930 13.068 -1.1240 -0.6502 0.6479 +66240TIP3 OH210326 1.366 0.479 13.783 0.1912 0.3052 -0.5170 +66240TIP3 H110327 1.433 0.494 13.716 0.4857 -0.3370 -0.3773 +66240TIP3 H210328 1.304 0.551 13.772 0.3072 0.2883 -1.3958 +66241TIP3 OH210329 7.993 3.162 11.458 0.1304 0.2877 -0.0522 +66241TIP3 H110330 8.033 3.162 11.545 0.2583 0.9773 -0.1114 +66241TIP3 H210331 8.040 3.230 11.410 0.9426 -0.9385 -1.0618 +66242TIP3 OH210332 1.597 1.621 9.045 0.7342 0.6367 -0.1318 +66242TIP3 H110333 1.683 1.592 9.015 1.0270 0.4889 0.8241 +66242TIP3 H210334 1.544 1.542 9.047 0.8283 0.5753 0.0869 +66243TIP3 OH210335 10.689 4.900 9.117 0.1336 0.6263 0.5477 +66243TIP3 H110336 10.718 4.933 9.032 -0.0807 1.6695 0.8658 +66243TIP3 H210337 10.727 4.960 9.180 0.5471 -0.3206 1.2260 +66244TIP3 OH210338 0.772 0.721 9.961 -0.0114 -0.4085 0.0845 +66244TIP3 H110339 0.696 0.674 9.996 1.1241 -1.2932 1.4864 +66244TIP3 H210340 0.790 0.679 9.877 -1.9631 0.8437 -1.0372 +66245TIP3 OH210341 7.183 0.216 14.370 -0.2550 -0.1773 0.6826 +66245TIP3 H110342 7.089 0.225 14.356 -0.1529 1.5899 0.9445 +66245TIP3 H210343 7.223 0.231 14.284 -0.1637 0.2483 0.7954 +66246TIP3 OH210344 2.301 9.107 10.664 -0.0517 0.3945 0.0837 +66246TIP3 H110345 2.260 9.150 10.589 -1.0456 -0.6531 -0.0002 +66246TIP3 H210346 2.229 9.087 10.724 0.4437 -0.6272 0.3769 +66247TIP3 OH210347 3.060 11.482 8.226 -0.0171 -0.0631 -0.2991 +66247TIP3 H110348 3.092 11.412 8.282 1.6408 0.5970 -0.3778 +66247TIP3 H210349 3.013 11.437 8.155 -0.8977 -0.9594 0.8075 +66248TIP3 OH210350 7.566 9.723 11.644 0.5543 -0.2493 0.0962 +66248TIP3 H110351 7.631 9.679 11.699 1.3679 -0.2263 -0.8153 +66248TIP3 H210352 7.610 9.803 11.616 -0.0206 -0.0412 -0.2152 +66249TIP3 OH210353 3.368 8.689 13.284 0.0720 -0.2386 -0.4776 +66249TIP3 H110354 3.329 8.690 13.197 1.6536 -0.4627 -1.2413 +66249TIP3 H210355 3.410 8.775 13.293 1.7715 -0.9723 -0.8879 +66250TIP3 OH210356 10.561 2.881 10.711 -0.6619 0.0757 -0.6781 +66250TIP3 H110357 10.501 2.889 10.637 -2.6930 -1.5169 0.6753 +66250TIP3 H210358 10.607 2.965 10.714 -2.8407 1.3998 -1.8086 +66251TIP3 OH210359 4.531 8.876 12.911 -0.3245 -0.0039 0.1108 +66251TIP3 H110360 4.623 8.902 12.919 0.2978 -1.3292 -1.9507 +66251TIP3 H210361 4.513 8.827 12.991 1.9305 -2.8019 -0.9152 +66252TIP3 OH210362 6.696 1.291 14.050 -0.4025 -0.3578 -0.2599 +66252TIP3 H110363 6.632 1.356 14.079 -1.6655 -2.4635 2.0275 +66252TIP3 H210364 6.779 1.322 14.086 -0.5984 0.9343 -0.8405 +66253TIP3 OH210365 3.612 7.555 11.837 -0.0288 -0.4478 0.0520 +66253TIP3 H110366 3.665 7.598 11.769 -2.0841 0.9436 -0.7845 +66253TIP3 H210367 3.644 7.592 11.919 1.2784 -0.7873 -0.2785 +66254TIP3 OH210368 6.928 2.353 12.530 0.9196 -0.5594 0.4948 +66254TIP3 H110369 6.961 2.263 12.518 -0.7426 -1.1719 0.2584 +66254TIP3 H210370 6.871 2.368 12.454 2.0803 1.1599 -0.0922 +66255TIP3 OH210371 2.716 0.761 14.856 0.1840 -0.8509 -0.0234 +66255TIP3 H110372 2.653 0.784 14.788 0.5069 0.2547 0.0254 +66255TIP3 H210373 2.709 0.832 14.920 -0.2811 -2.0054 1.2298 +66256TIP3 OH210374 9.062 9.442 15.945 -0.1248 0.1702 0.6680 +66256TIP3 H110375 9.000 9.370 15.956 0.6432 -0.3477 1.8038 +66256TIP3 H210376 9.130 9.425 16.010 -0.1663 2.1896 1.3066 +66257TIP3 OH210377 8.858 9.275 9.715 0.4662 0.2205 0.4059 +66257TIP3 H110378 8.826 9.190 9.743 -0.4190 0.2964 -0.3320 +66257TIP3 H210379 8.800 9.338 9.759 -0.3176 0.3628 -0.7549 +66258TIP3 OH210380 4.891 2.154 12.632 -0.4676 -0.2494 0.1389 +66258TIP3 H110381 4.829 2.176 12.702 -0.0931 -0.7816 0.6438 +66258TIP3 H210382 4.836 2.126 12.559 -0.8389 -0.2402 0.4136 +66259TIP3 OH210383 10.122 7.630 9.610 0.4236 -0.1047 0.3925 +66259TIP3 H110384 10.078 7.574 9.546 1.1132 -0.9047 0.6111 +66259TIP3 H210385 10.073 7.712 9.607 -1.6859 -1.2459 1.2922 +66260TIP3 OH210386 5.338 6.708 10.650 -0.6279 -0.3356 -0.8246 +66260TIP3 H110387 5.428 6.683 10.671 -0.2645 1.9750 0.6892 +66260TIP3 H210388 5.342 6.740 10.560 0.3869 1.0304 -0.3248 +66261TIP3 OH210389 1.345 4.259 11.351 0.4479 -0.2733 -0.4107 +66261TIP3 H110390 1.386 4.209 11.281 0.6844 -1.2211 0.3841 +66261TIP3 H210391 1.252 4.260 11.329 0.7558 1.4873 -1.9780 +66262TIP3 OH210392 8.858 0.680 11.519 -0.0861 -0.0111 -0.0853 +66262TIP3 H110393 8.806 0.730 11.456 -0.8538 0.3154 0.7862 +66262TIP3 H210394 8.949 0.701 11.497 -0.3821 1.2024 -0.2033 +66263TIP3 OH210395 8.284 7.853 11.141 0.0513 0.0549 -0.4780 +66263TIP3 H110396 8.292 7.760 11.162 0.7031 0.5858 1.9737 +66263TIP3 H210397 8.224 7.887 11.207 2.7048 2.0070 1.1494 +66264TIP3 OH210398 4.148 7.169 8.879 0.2152 -0.1831 0.0927 +66264TIP3 H110399 4.221 7.212 8.834 0.2153 0.7830 0.9697 +66264TIP3 H210400 4.113 7.236 8.938 0.4303 -1.4828 1.7862 +66265TIP3 OH210401 2.599 2.156 9.294 0.0596 0.0115 -0.0950 +66265TIP3 H110402 2.580 2.082 9.236 -0.6228 -0.4074 0.6549 +66265TIP3 H210403 2.670 2.202 9.250 1.8221 -2.1285 0.3106 +66266TIP3 OH210404 4.362 2.276 11.312 -0.1029 -0.2690 0.6018 +66266TIP3 H110405 4.376 2.182 11.301 1.1527 -0.2104 1.4213 +66266TIP3 H210406 4.347 2.287 11.406 2.2148 0.5774 0.9337 +66267TIP3 OH210407 4.584 0.024 12.544 0.1517 0.1917 -0.4085 +66267TIP3 H110408 4.660 0.040 12.600 -0.0765 2.1115 -0.5919 +66267TIP3 H210409 4.610 -0.050 12.489 1.0761 -0.5424 0.9560 +66268TIP3 OH210410 8.188 2.180 11.223 0.7123 -0.5687 -0.6389 +66268TIP3 H110411 8.129 2.183 11.147 1.5021 -0.5338 -1.2684 +66268TIP3 H210412 8.243 2.104 11.207 0.7321 -0.6920 0.0191 +66269TIP3 OH210413 4.852 8.799 13.147 0.0729 0.2767 -0.0016 +66269TIP3 H110414 4.844 8.856 13.070 -0.8019 -1.8605 -1.6067 +66269TIP3 H210415 4.943 8.806 13.173 -0.1784 3.0278 0.4300 +66270TIP3 OH210416 0.945 11.205 11.695 0.0305 -0.1532 0.1137 +66270TIP3 H110417 0.959 11.144 11.622 3.3148 1.0434 -0.4142 +66270TIP3 H210418 0.858 11.242 11.679 0.3503 -0.4417 -2.8110 +66271TIP3 OH210419 5.970 7.613 9.271 0.2578 0.3750 -0.2061 +66271TIP3 H110420 5.982 7.560 9.192 0.8238 -0.1263 0.2032 +66271TIP3 H210421 5.882 7.650 9.263 0.7715 1.3573 -1.6689 +66272TIP3 OH210422 5.752 8.630 8.894 0.8247 -0.0439 -0.3063 +66272TIP3 H110423 5.735 8.585 8.977 0.0705 -1.4604 -1.1687 +66272TIP3 H210424 5.741 8.723 8.913 -0.5857 -0.4264 0.9024 +66273TIP3 OH210425 0.895 3.852 12.287 0.5229 0.1212 -0.6643 +66273TIP3 H110426 0.982 3.889 12.272 0.2194 1.6842 1.0607 +66273TIP3 H210427 0.888 3.781 12.224 2.9942 0.0443 -0.9445 +66274TIP3 OH210428 9.126 10.320 14.425 0.2779 0.9428 -0.3497 +66274TIP3 H110429 9.119 10.314 14.329 1.6122 -0.6089 -0.3843 +66274TIP3 H210430 9.220 10.326 14.441 0.5416 -3.5082 1.0120 +66275TIP3 OH210431 11.422 3.231 14.678 0.3830 0.1740 -0.3619 +66275TIP3 H110432 11.382 3.235 14.765 -0.5046 -1.4693 -0.6565 +66275TIP3 H210433 11.505 3.185 14.692 0.9700 1.2756 -0.1586 +66276TIP3 OH210434 2.181 10.828 8.982 0.0695 0.7319 -0.1942 +66276TIP3 H110435 2.162 10.792 9.068 -2.0926 -1.1877 -1.3540 +66276TIP3 H210436 2.114 10.789 8.925 -0.5436 4.3219 -2.1971 +66277TIP3 OH210437 3.876 10.542 7.824 -0.4922 0.3859 0.0985 +66277TIP3 H110438 3.813 10.517 7.891 -0.6928 -0.2594 -0.3257 +66277TIP3 H210439 3.936 10.602 7.869 -2.0897 1.9946 0.2187 +66278TIP3 OH210440 6.066 5.390 13.273 0.1196 -0.0450 0.0649 +66278TIP3 H110441 6.005 5.364 13.343 0.0534 1.0610 0.4390 +66278TIP3 H210442 6.011 5.429 13.206 0.3839 0.8844 0.3681 +66279TIP3 OH210443 1.235 3.882 12.742 -0.1857 0.0216 0.4204 +66279TIP3 H110444 1.164 3.821 12.763 -0.9143 0.7082 0.0061 +66279TIP3 H210445 1.192 3.968 12.737 0.9218 0.6938 1.6570 +66280TIP3 OH210446 6.012 2.436 15.081 -0.0520 0.2781 0.5908 +66280TIP3 H110447 5.938 2.482 15.042 0.3767 1.0849 0.7059 +66280TIP3 H210448 6.061 2.504 15.127 0.1372 -0.4416 1.4807 +66281TIP3 OH210449 4.854 5.243 9.399 -0.6062 -0.4763 0.1783 +66281TIP3 H110450 4.887 5.178 9.460 0.4437 -1.6799 -1.5854 +66281TIP3 H210451 4.918 5.314 9.402 0.4406 -1.3438 -0.8061 +66282TIP3 OH210452 7.761 2.014 14.312 -0.1274 -0.1817 0.2745 +66282TIP3 H110453 7.819 2.079 14.271 -0.8765 -0.0757 -0.6402 +66282TIP3 H210454 7.811 1.983 14.388 0.6209 0.7992 0.2124 +66283TIP3 OH210455 8.188 3.290 14.095 -0.1923 0.0882 0.2780 +66283TIP3 H110456 8.224 3.266 14.010 1.1904 2.2906 0.1679 +66283TIP3 H210457 8.254 3.262 14.158 -1.1443 -1.3968 0.6813 +66284TIP3 OH210458 0.899 10.259 11.671 0.1940 -0.2728 0.2191 +66284TIP3 H110459 0.959 10.278 11.743 0.8707 -2.2800 0.2426 +66284TIP3 H210460 0.812 10.264 11.709 0.4498 0.3149 0.7511 +66285TIP3 OH210461 2.012 6.597 13.022 -0.0606 0.0467 0.0596 +66285TIP3 H110462 1.947 6.531 12.996 0.5012 -0.4698 -0.0449 +66285TIP3 H210463 2.047 6.631 12.940 -1.5428 1.7192 0.0474 +66286TIP3 OH210464 5.524 4.396 12.329 -0.1378 0.0385 -0.1220 +66286TIP3 H110465 5.495 4.336 12.260 -1.1772 -0.6956 0.9320 +66286TIP3 H210466 5.509 4.484 12.293 -0.5235 -0.3350 -0.8837 +66287TIP3 OH210467 7.739 10.369 14.522 0.3205 0.7585 0.6032 +66287TIP3 H110468 7.701 10.423 14.590 -0.4227 0.5834 0.3379 +66287TIP3 H210469 7.677 10.374 14.449 0.2644 -0.3830 0.5453 +66288TIP3 OH210470 1.297 5.370 9.877 -0.8698 -0.1182 -0.1816 +66288TIP3 H110471 1.313 5.351 9.785 -0.4227 -0.5277 -0.0240 +66288TIP3 H210472 1.283 5.465 9.880 0.2870 0.0775 -0.5189 +66289TIP3 OH210473 6.201 1.936 10.858 0.1754 0.1179 0.3730 +66289TIP3 H110474 6.158 1.852 10.841 -0.2449 0.5213 -0.6649 +66289TIP3 H210475 6.277 1.936 10.800 0.2226 0.4189 0.4318 +66290TIP3 OH210476 8.550 4.855 10.551 -0.5832 0.5239 -0.3688 +66290TIP3 H110477 8.497 4.934 10.562 -0.8401 0.3875 -0.5932 +66290TIP3 H210478 8.640 4.884 10.562 -0.7910 0.4255 1.8989 +66291TIP3 OH210479 11.394 3.061 9.117 -0.0876 0.6803 -0.3682 +66291TIP3 H110480 11.393 3.056 9.021 0.1171 3.3322 -0.5857 +66291TIP3 H210481 11.341 2.987 9.145 1.8005 -1.6081 -2.4045 +66292TIP3 OH210482 7.078 5.651 9.587 -0.0289 -0.3383 0.2504 +66292TIP3 H110483 7.110 5.577 9.536 1.1276 1.3576 -1.6341 +66292TIP3 H210484 7.017 5.696 9.528 -0.1985 0.5871 1.1021 +66293TIP3 OH210485 3.018 3.802 10.863 -0.4857 -0.6616 -0.3487 +66293TIP3 H110486 3.036 3.790 10.770 -0.8255 0.4133 -0.5738 +66293TIP3 H210487 3.100 3.834 10.900 -1.2779 2.6482 -1.0613 +66294TIP3 OH210488 4.683 9.391 10.727 0.3114 0.3358 0.1776 +66294TIP3 H110489 4.631 9.336 10.667 0.9147 0.0773 -0.1201 +66294TIP3 H210490 4.633 9.472 10.735 0.9430 1.0124 -1.9196 +66295TIP3 OH210491 0.833 5.496 12.403 -0.1863 0.6327 -0.2743 +66295TIP3 H110492 0.800 5.420 12.355 -0.4218 0.6980 -0.2164 +66295TIP3 H210493 0.904 5.461 12.457 -0.3197 0.4489 -0.2193 +66296TIP3 OH210494 8.164 7.228 10.778 0.6242 0.2416 -0.0260 +66296TIP3 H110495 8.191 7.152 10.830 0.4166 0.4796 0.4307 +66296TIP3 H210496 8.210 7.217 10.694 -0.0549 -0.8235 -0.2776 +66297TIP3 OH210497 3.204 5.841 9.617 -0.6181 -0.3577 0.8244 +66297TIP3 H110498 3.277 5.855 9.556 -1.6696 -0.9444 -0.6387 +66297TIP3 H210499 3.235 5.773 9.677 -0.2940 -1.3322 -0.3965 +66298TIP3 OH210500 10.444 1.717 11.205 0.1929 0.2147 0.2603 +66298TIP3 H110501 10.507 1.785 11.227 0.6705 0.2395 -1.1494 +66298TIP3 H210502 10.360 1.762 11.201 0.4242 0.6131 -0.1176 +66299TIP3 OH210503 2.681 1.696 13.216 1.0845 -0.1489 -0.5505 +66299TIP3 H110504 2.622 1.632 13.177 -0.8045 2.1727 -1.8139 +66299TIP3 H210505 2.704 1.660 13.301 0.7109 -2.7759 -1.4878 +66300TIP3 OH210506 5.464 11.377 15.720 -0.4952 -0.7286 0.0675 +66300TIP3 H110507 5.392 11.426 15.680 0.4573 -0.9098 -2.0462 +66300TIP3 H210508 5.445 11.285 15.700 0.1924 -0.7910 -0.3548 +66301TIP3 OH210509 2.813 6.625 10.001 -0.6848 0.7043 0.3101 +66301TIP3 H110510 2.748 6.660 9.939 -2.1956 -1.0282 0.8324 +66301TIP3 H210511 2.792 6.532 10.008 2.7040 -0.2665 -0.4720 +66302TIP3 OH210512 9.784 4.892 7.662 0.2037 -0.3958 0.0448 +66302TIP3 H110513 9.875 4.921 7.659 0.2238 -0.4646 0.0081 +66302TIP3 H210514 9.778 4.824 7.595 -0.1644 0.4665 -0.8339 +66303TIP3 OH210515 7.876 5.471 12.932 0.2413 -0.5463 -0.3246 +66303TIP3 H110516 7.918 5.385 12.929 -2.1072 -1.7954 -0.1934 +66303TIP3 H210517 7.801 5.462 12.872 -0.2874 1.2774 0.0244 +66304TIP3 OH210518 8.939 8.770 14.590 0.1216 -0.1934 -0.0019 +66304TIP3 H110519 8.877 8.700 14.568 0.5355 -0.5902 0.0964 +66304TIP3 H210520 9.025 8.728 14.588 0.3910 0.3528 -0.1164 +66305TIP3 OH210521 5.816 8.296 14.339 0.7515 0.0233 0.3865 +66305TIP3 H110522 5.810 8.279 14.245 -0.3303 0.1406 0.4279 +66305TIP3 H210523 5.870 8.224 14.373 -0.1180 -0.8750 -0.0977 +66306TIP3 OH210524 11.426 3.145 14.414 0.8327 -0.3289 -0.1599 +66306TIP3 H110525 11.342 3.118 14.376 1.7424 -1.8391 -1.2239 +66306TIP3 H210526 11.403 3.179 14.500 -0.9124 -0.3002 -0.5900 +66307TIP3 OH210527 7.560 4.374 10.203 0.1776 -0.1209 -0.3396 +66307TIP3 H110528 7.611 4.361 10.283 0.5811 -0.2043 -0.6003 +66307TIP3 H210529 7.627 4.390 10.136 -0.0801 -1.1727 -0.8771 +66308TIP3 OH210530 0.864 8.732 10.547 -0.8265 0.5837 0.2623 +66308TIP3 H110531 0.777 8.747 10.508 -0.9483 -0.8129 -0.0382 +66308TIP3 H210532 0.845 8.693 10.632 -0.5008 1.5282 0.7872 +66309TIP3 OH210533 10.099 9.554 11.005 -0.2001 -0.0705 0.3258 +66309TIP3 H110534 10.184 9.583 11.037 -0.1707 0.8894 -0.5516 +66309TIP3 H210535 10.040 9.566 11.079 0.2086 0.3922 0.5842 +66310TIP3 OH210536 9.278 5.797 12.101 -0.0473 0.7061 0.3123 +66310TIP3 H110537 9.332 5.805 12.023 0.3981 -0.2357 0.4992 +66310TIP3 H210538 9.338 5.764 12.168 -0.7446 0.0534 0.6424 +66311TIP3 OH210539 0.032 0.559 9.903 0.0167 -0.1576 -0.0477 +66311TIP3 H110540 0.118 0.590 9.932 0.1156 -0.6201 0.1632 +66311TIP3 H210541 0.033 0.574 9.809 -0.3888 1.5501 0.1828 +66312TIP3 OH210542 2.954 8.332 11.921 0.1441 -0.2286 -0.0241 +66312TIP3 H110543 3.012 8.387 11.975 -0.7700 0.4102 0.3277 +66312TIP3 H210544 3.013 8.290 11.858 0.8876 1.0915 -0.2482 +66313TIP3 OH210545 10.846 1.732 9.177 -0.1955 -0.3513 0.4820 +66313TIP3 H110546 10.803 1.782 9.246 -0.0664 2.2779 -1.1841 +66313TIP3 H210547 10.906 1.795 9.136 0.7670 -2.2029 -1.1318 +66314TIP3 OH210548 5.600 8.633 10.354 0.4245 0.0154 0.4140 +66314TIP3 H110549 5.557 8.717 10.370 0.6308 -0.0465 1.3672 +66314TIP3 H210550 5.631 8.606 10.440 1.2100 -0.5792 -0.0474 +66315TIP3 OH210551 3.298 6.171 8.617 -0.0892 -0.1207 0.1236 +66315TIP3 H110552 3.228 6.116 8.654 0.7012 -0.2151 1.5800 +66315TIP3 H210553 3.254 6.227 8.554 -1.3792 -0.6205 0.5463 +66316TIP3 OH210554 4.650 0.989 9.705 -0.2347 -0.2482 -0.2750 +66316TIP3 H110555 4.712 0.926 9.669 -0.2907 -0.6495 0.3237 +66316TIP3 H210556 4.689 1.075 9.685 0.7754 -0.4936 0.5316 +66317TIP3 OH210557 2.898 9.724 15.499 0.2908 0.0795 0.7583 +66317TIP3 H110558 2.900 9.755 15.589 -1.8494 -1.0666 1.2634 +66317TIP3 H210559 2.885 9.804 15.447 2.4651 0.8652 1.3215 +66318TIP3 OH210560 1.391 9.723 10.492 0.2752 0.1498 -0.2091 +66318TIP3 H110561 1.313 9.701 10.441 -0.8834 0.2554 1.4408 +66318TIP3 H210562 1.359 9.779 10.562 1.3594 -1.7844 1.9791 +66319TIP3 OH210563 1.300 2.766 11.333 -0.2895 -0.0710 0.0566 +66319TIP3 H110564 1.329 2.730 11.417 0.7341 1.8831 0.6084 +66319TIP3 H210565 1.224 2.713 11.309 -0.2644 -1.0427 1.9273 +66320TIP3 OH210566 8.339 2.199 14.141 -0.6735 -0.3183 -0.4818 +66320TIP3 H110567 8.403 2.135 14.172 -0.3544 0.5854 0.7894 +66320TIP3 H210568 8.256 2.167 14.176 -0.4597 0.1439 0.4855 +66321TIP3 OH210569 8.651 3.882 11.724 -0.2912 -0.3521 0.0021 +66321TIP3 H110570 8.702 3.869 11.643 0.1897 1.3204 0.0100 +66321TIP3 H210571 8.714 3.866 11.794 -0.3825 -0.5659 0.0351 +66322TIP3 OH210572 9.304 7.659 12.130 0.3231 0.6816 0.4666 +66322TIP3 H110573 9.279 7.587 12.071 -0.6591 1.7246 -0.4393 +66322TIP3 H210574 9.394 7.639 12.155 0.9263 0.3668 -1.7001 +66323TIP3 OH210575 9.973 4.610 10.390 -0.9999 0.7329 -0.2512 +66323TIP3 H110576 10.003 4.519 10.385 -1.3695 0.4576 1.8521 +66323TIP3 H210577 9.889 4.610 10.344 -0.8028 0.1152 -0.6256 +66324TIP3 OH210578 11.170 1.021 10.661 0.3605 -0.2162 0.1431 +66324TIP3 H110579 11.207 1.108 10.677 1.1673 0.0356 -2.6140 +66324TIP3 H210580 11.090 1.039 10.611 0.2698 -1.0597 -0.0209 +66325TIP3 OH210581 7.079 2.687 10.840 -0.0951 0.0140 0.0441 +66325TIP3 H110582 7.157 2.730 10.806 -0.1612 0.5630 0.5709 +66325TIP3 H210583 7.008 2.714 10.781 0.0817 -0.3611 -0.3437 +66326TIP3 OH210584 5.090 5.983 14.382 -0.0842 0.1644 -0.6742 +66326TIP3 H110585 5.044 6.024 14.309 1.5073 -1.0539 -2.4468 +66326TIP3 H210586 5.148 5.920 14.341 1.9396 0.4399 1.5717 +66327TIP3 OH210587 7.450 10.583 15.105 -0.0854 -0.4624 -0.9330 +66327TIP3 H110588 7.456 10.488 15.117 0.7294 -0.1291 1.9191 +66327TIP3 H210589 7.533 10.607 15.064 1.2148 -0.6743 1.3939 +66328TIP3 OH210590 4.523 5.345 13.407 0.4145 0.1480 -0.2290 +66328TIP3 H110591 4.484 5.329 13.321 0.0532 -2.2851 0.3052 +66328TIP3 H210592 4.448 5.350 13.466 0.7430 -0.8723 0.2945 +66329TIP3 OH210593 8.332 11.331 14.511 -0.2334 0.0189 -0.6106 +66329TIP3 H110594 8.302 11.345 14.421 0.2344 -0.8976 -0.9233 +66329TIP3 H210595 8.420 11.295 14.502 0.9569 2.4813 0.2927 +66330TIP3 OH210596 1.005 9.084 12.155 -0.0308 -0.2377 -0.1522 +66330TIP3 H110597 0.977 9.107 12.067 0.6189 -0.8302 -0.5207 +66330TIP3 H210598 0.928 9.042 12.194 -0.4469 0.3822 -0.2883 +66331TIP3 OH210599 10.478 9.495 15.191 0.3529 0.2696 0.1720 +66331TIP3 H110600 10.520 9.474 15.274 -1.4445 0.1897 1.0991 +66331TIP3 H210601 10.541 9.551 15.146 0.8840 1.3296 2.1155 +66332TIP3 OH210602 2.359 4.592 13.923 0.6029 -0.4648 -0.5470 +66332TIP3 H110603 2.421 4.525 13.895 -0.7108 -2.5987 1.2371 +66332TIP3 H210604 2.273 4.556 13.902 -0.1384 1.0539 -0.2791 +66333TIP3 OH210605 8.751 4.480 8.942 -0.3035 0.2976 -0.2588 +66333TIP3 H110606 8.829 4.470 8.997 -0.3343 -1.6682 -0.4717 +66333TIP3 H210607 8.699 4.548 8.985 2.1865 2.8405 -0.9636 +66334TIP3 OH210608 8.933 0.954 15.522 -0.1963 0.1378 -0.0408 +66334TIP3 H110609 8.908 0.863 15.506 -0.9292 0.3155 0.0250 +66334TIP3 H210610 9.027 0.951 15.538 -0.0336 -0.4721 -1.0457 +66335TIP3 OH210611 3.233 9.300 10.654 -0.0129 0.0046 0.6847 +66335TIP3 H110612 3.289 9.223 10.641 0.1930 0.4674 -1.6546 +66335TIP3 H210613 3.148 9.274 10.620 0.0793 0.7963 -0.2043 +66336TIP3 OH210614 0.392 11.519 7.556 0.0096 -0.8760 -0.3218 +66336TIP3 H110615 0.463 11.455 7.555 0.4728 -0.4109 0.7085 +66336TIP3 H210616 0.356 11.514 7.645 0.0513 0.2635 -0.2241 +66337TIP3 OH210617 10.388 6.341 15.335 -0.2652 -0.0466 0.0057 +66337TIP3 H110618 10.473 6.381 15.352 0.3941 -1.6905 0.8030 +66337TIP3 H210619 10.396 6.303 15.248 -0.3221 0.1328 -0.0781 +66338TIP3 OH210620 11.317 1.248 10.306 -0.2542 0.2856 -0.1445 +66338TIP3 H110621 11.366 1.327 10.332 -0.3167 0.1318 0.4719 +66338TIP3 H210622 11.365 1.177 10.349 -0.0175 -0.0482 -0.9520 +66339TIP3 OH210623 6.756 0.783 10.728 0.2255 -0.0488 -0.7020 +66339TIP3 H110624 6.848 0.776 10.704 0.6479 0.6686 0.6376 +66339TIP3 H210625 6.737 0.876 10.725 -0.0674 -0.0618 0.3563 +66340TIP3 OH210626 11.699 3.090 12.800 0.3276 0.1368 -0.3279 +66340TIP3 H110627 11.622 3.144 12.817 1.0522 1.1666 -0.2360 +66340TIP3 H210628 11.667 3.018 12.745 -0.7753 0.3046 0.0808 +66341TIP3 OH210629 9.543 4.194 8.727 0.1739 -0.1286 0.5973 +66341TIP3 H110630 9.637 4.183 8.743 0.0561 0.2883 1.6486 +66341TIP3 H210631 9.529 4.289 8.729 -0.0713 -0.1116 -0.8285 +66342TIP3 OH210632 10.425 5.785 10.180 -0.0090 -0.4366 -0.3839 +66342TIP3 H110633 10.355 5.721 10.173 -3.7449 2.8029 2.4597 +66342TIP3 H210634 10.421 5.835 10.098 -0.7817 -0.5260 -0.3996 +66343TIP3 OH210635 4.167 10.977 9.518 0.3580 0.6146 0.4524 +66343TIP3 H110636 4.252 10.991 9.475 -0.1659 -0.5053 -1.0635 +66343TIP3 H210637 4.190 10.942 9.604 1.4453 2.3483 0.9147 +66344TIP3 OH210638 8.193 3.739 9.128 0.3580 -0.0922 0.1219 +66344TIP3 H110639 8.195 3.657 9.177 0.2942 -0.4190 -0.4234 +66344TIP3 H210640 8.124 3.727 9.063 -1.8038 1.5067 1.9562 +66345TIP3 OH210641 8.474 7.990 8.904 0.3946 -0.1466 0.0754 +66345TIP3 H110642 8.530 8.022 8.975 -1.2428 0.0556 1.3361 +66345TIP3 H210643 8.479 7.894 8.910 -0.1721 -0.1366 0.8549 +66346TIP3 OH210644 0.986 6.801 15.619 -0.0596 -0.2964 0.1219 +66346TIP3 H110645 1.003 6.889 15.586 -2.2156 -0.1567 -0.7795 +66346TIP3 H210646 0.933 6.759 15.551 0.5688 -2.1704 0.7110 +66347TIP3 OH210647 2.205 2.570 8.655 0.1310 0.5335 -0.0719 +66347TIP3 H110648 2.160 2.486 8.646 1.0204 -0.1723 1.5994 +66347TIP3 H210649 2.146 2.622 8.710 0.3063 0.4322 0.2125 +66348TIP3 OH210650 9.098 5.908 8.068 -0.8808 -0.8393 0.4936 +66348TIP3 H110651 9.125 5.838 8.128 -1.5474 -2.9072 -1.4582 +66348TIP3 H210652 9.023 5.871 8.021 -0.5924 0.7859 -1.3767 +66349TIP3 OH210653 6.576 0.008 8.659 0.1992 0.2992 0.2257 +66349TIP3 H110654 6.663 -0.013 8.693 0.3965 1.7590 0.6834 +66349TIP3 H210655 6.553 0.091 8.701 -0.1243 1.4984 -2.1467 +66350TIP3 OH210656 2.589 7.290 10.164 -0.4067 0.4791 0.5342 +66350TIP3 H110657 2.581 7.284 10.069 -0.1637 -1.2644 0.5986 +66350TIP3 H210658 2.625 7.378 10.179 -0.0798 0.6345 -1.0005 +66351TIP3 OH210659 11.703 7.223 0.265 0.2318 -0.2841 0.6493 +66351TIP3 H110660 11.662 7.197 0.348 -0.2200 2.5674 1.4283 +66351TIP3 H210661 11.630 7.250 0.209 0.7440 1.5347 0.7887 +66352TIP3 OH210662 3.760 5.992 9.259 -0.3040 0.5820 -0.2843 +66352TIP3 H110663 3.781 5.913 9.309 -1.1137 0.4493 -0.1389 +66352TIP3 H210664 3.845 6.028 9.234 0.0880 0.0481 0.2509 +66353TIP3 OH210665 4.967 1.280 16.042 0.1470 -0.0077 0.5000 +66353TIP3 H110666 4.906 1.210 16.065 1.6478 -1.2290 0.8888 +66353TIP3 H210667 5.020 1.243 15.971 0.0236 1.2773 -0.2940 +66354TIP3 OH210668 9.619 7.178 8.474 0.5738 0.2127 -0.1952 +66354TIP3 H110669 9.555 7.107 8.479 -0.3077 0.8977 -1.4555 +66354TIP3 H210670 9.702 7.134 8.456 0.2588 -0.5900 0.2766 +66355TIP3 OH210671 5.339 4.221 9.281 0.3661 -0.2555 -0.2827 +66355TIP3 H110672 5.417 4.244 9.231 -0.6499 -0.9534 -2.2974 +66355TIP3 H210673 5.315 4.301 9.327 1.4350 0.3786 -0.7993 +66356TIP3 OH210674 9.964 4.010 13.865 0.3570 0.1247 -0.6182 +66356TIP3 H110675 9.986 3.978 13.778 -1.5256 -2.8624 -0.1778 +66356TIP3 H210676 9.975 3.933 13.922 -2.8959 0.6176 0.9221 +66357TIP3 OH210677 3.229 6.052 14.270 -0.0406 0.1742 -0.1555 +66357TIP3 H110678 3.266 6.124 14.321 -0.6836 1.0468 -0.8888 +66357TIP3 H210679 3.179 6.001 14.334 0.9984 -0.0501 0.5049 +66358TIP3 OH210680 1.096 1.284 11.153 -0.4097 -0.1125 -0.2474 +66358TIP3 H110681 1.071 1.325 11.235 0.7012 -0.9255 0.5229 +66358TIP3 H210682 1.109 1.357 11.093 0.0609 0.5794 0.6772 +66359TIP3 OH210683 8.590 2.463 12.774 0.0118 0.2692 0.4532 +66359TIP3 H110684 8.583 2.391 12.837 0.2805 -0.2594 -0.1210 +66359TIP3 H210685 8.613 2.422 12.691 1.2161 1.1160 0.3402 +66360TIP3 OH210686 10.698 9.507 8.145 0.4420 -0.1444 0.0674 +66360TIP3 H110687 10.652 9.573 8.197 -1.2463 -0.4398 -0.9742 +66360TIP3 H210688 10.666 9.520 8.056 0.0547 -2.3409 -0.1723 +66361TIP3 OH210689 2.436 4.097 13.796 -0.1627 -0.1149 -0.3445 +66361TIP3 H110690 2.495 4.097 13.721 2.2547 1.0663 1.4157 +66361TIP3 H210691 2.470 4.166 13.853 -2.9191 0.1821 1.0857 +66362TIP3 OH210692 1.986 8.071 8.571 0.2124 -0.7527 0.1846 +66362TIP3 H110693 1.913 8.043 8.514 0.7729 -1.1980 -0.3280 +66362TIP3 H210694 2.049 8.111 8.511 0.0675 0.3352 0.7253 +66363TIP3 OH210695 4.664 11.080 12.722 0.1431 -0.5146 -0.1626 +66363TIP3 H110696 4.682 10.989 12.697 0.4166 -0.3537 -0.5707 +66363TIP3 H210697 4.732 11.101 12.786 -0.0544 -0.6666 0.0964 +66364TIP3 OH210698 2.013 5.425 7.859 -0.0173 0.8870 0.1100 +66364TIP3 H110699 2.046 5.504 7.903 -2.1619 1.2059 1.3194 +66364TIP3 H210700 1.973 5.374 7.930 -2.0790 0.5908 -1.1706 +66365TIP3 OH210701 3.100 0.678 8.761 -0.0353 -0.5001 0.2046 +66365TIP3 H110702 3.044 0.729 8.820 0.3757 -0.3248 0.4477 +66365TIP3 H210703 3.182 0.667 8.809 0.5123 0.1227 -0.5498 +66366TIP3 OH210704 1.416 5.560 14.685 -0.2953 -0.4898 -0.0207 +66366TIP3 H110705 1.435 5.470 14.712 1.0913 -0.2371 -0.0885 +66366TIP3 H210706 1.472 5.614 14.740 0.6515 0.1807 -1.5930 +66367TIP3 OH210707 5.360 8.557 14.778 0.0702 0.2211 -0.2654 +66367TIP3 H110708 5.389 8.582 14.690 2.0172 3.1330 1.0464 +66367TIP3 H210709 5.266 8.576 14.779 0.2196 1.1565 -1.4161 +66368TIP3 OH210710 5.902 0.834 7.852 -0.2991 -0.3326 -0.4492 +66368TIP3 H110711 5.854 0.913 7.877 0.5583 0.1768 -0.3684 +66368TIP3 H210712 5.986 0.867 7.817 0.1650 -1.2091 -0.1866 +66369TIP3 OH210713 7.479 9.651 12.943 0.0199 -0.2277 0.0232 +66369TIP3 H110714 7.493 9.565 12.983 -0.6931 -0.5052 -0.3087 +66369TIP3 H210715 7.392 9.645 12.903 -0.4131 0.9338 0.7446 +66370TIP3 OH210716 4.014 11.265 8.854 -0.0837 0.3482 0.8719 +66370TIP3 H110717 3.918 11.261 8.858 -0.4143 3.0607 -1.1953 +66370TIP3 H210718 4.038 11.333 8.918 0.1571 1.5606 -0.4678 +66371TIP3 OH210719 2.318 4.185 14.251 0.2298 -0.6132 0.4811 +66371TIP3 H110720 2.366 4.107 14.224 0.6539 -1.0964 2.4683 +66371TIP3 H210721 2.365 4.216 14.329 -0.3540 1.2298 0.1552 +66372TIP3 OH210722 2.693 5.224 14.029 -0.2479 -0.0059 -0.3395 +66372TIP3 H110723 2.721 5.288 14.094 1.7935 -0.8645 -0.2957 +66372TIP3 H210724 2.767 5.218 13.968 -1.2860 -0.7256 -1.5884 +66373TIP3 OH210725 5.486 4.443 13.721 -0.3207 -0.6027 0.0292 +66373TIP3 H110726 5.504 4.534 13.695 3.0671 -0.8249 1.0872 +66373TIP3 H210727 5.540 4.390 13.663 1.3628 -1.5748 2.3317 +66374TIP3 OH210728 6.028 3.971 9.460 -0.4430 0.2239 -0.6172 +66374TIP3 H110729 6.084 3.955 9.536 1.4615 -0.4434 -2.0836 +66374TIP3 H210730 6.048 4.061 9.434 0.4082 -0.1860 -1.4549 +66375TIP3 OH210731 11.496 11.445 10.123 -0.3202 -0.1305 -0.1965 +66375TIP3 H110732 11.462 11.420 10.038 -1.7768 0.6642 0.1250 +66375TIP3 H210733 11.589 11.423 10.119 -0.7092 -1.7516 -1.3382 +66376TIP3 OH210734 4.571 6.562 10.238 0.0822 -0.1575 -0.1140 +66376TIP3 H110735 4.533 6.547 10.325 0.7514 -0.6533 0.1008 +66376TIP3 H210736 4.503 6.608 10.190 0.1314 1.2445 1.0645 +66377TIP3 OH210737 7.591 3.794 8.837 0.7898 0.2251 -0.0033 +66377TIP3 H110738 7.659 3.859 8.822 0.4731 0.9775 1.6219 +66377TIP3 H210739 7.509 3.840 8.819 0.6517 -0.4781 -1.2883 +66378TIP3 OH210740 0.382 5.948 15.315 -0.1988 0.4466 0.3326 +66378TIP3 H110741 0.298 5.902 15.311 -0.9105 1.7675 -1.3482 +66378TIP3 H210742 0.436 5.895 15.373 -1.7336 -1.2099 0.3301 +66379TIP3 OH210743 1.800 1.924 14.194 0.0531 0.3164 -0.3779 +66379TIP3 H110744 1.718 1.929 14.145 -0.3718 1.5578 0.4204 +66379TIP3 H210745 1.773 1.903 14.283 0.7818 -1.3796 -0.5074 +66380TIP3 OH210746 5.672 0.973 10.430 0.5420 -0.2302 -0.5039 +66380TIP3 H110747 5.632 1.008 10.351 1.0223 0.5798 -0.4032 +66380TIP3 H210748 5.717 0.893 10.402 1.0430 0.2670 -1.1315 +66381TIP3 OH210749 7.248 1.952 12.024 0.2198 -0.4313 -0.2458 +66381TIP3 H110750 7.307 1.877 12.012 -0.7770 -1.2637 -0.0493 +66381TIP3 H210751 7.304 2.020 12.062 1.0430 -1.2256 0.0058 +66382TIP3 OH210752 4.729 0.533 9.259 -0.2734 0.2165 0.3063 +66382TIP3 H110753 4.817 0.532 9.222 -0.7971 2.2154 -1.1346 +66382TIP3 H210754 4.742 0.536 9.354 1.2088 0.8341 0.0969 +66383TIP3 OH210755 7.217 8.324 11.726 0.2929 -0.3750 -0.1915 +66383TIP3 H110756 7.143 8.361 11.774 -0.4304 -0.8903 -0.8711 +66383TIP3 H210757 7.284 8.308 11.793 0.5703 1.9161 0.1497 +66384TIP3 OH210758 5.229 2.596 13.903 0.2697 -0.1589 -0.4595 +66384TIP3 H110759 5.219 2.516 13.955 0.5504 -0.3522 -0.6977 +66384TIP3 H210760 5.177 2.662 13.949 -1.1771 -0.8442 -1.0609 +66385TIP3 OH210761 3.781 2.755 9.738 -0.0590 0.0221 0.1934 +66385TIP3 H110762 3.701 2.703 9.728 -0.2405 -0.0398 1.7198 +66385TIP3 H210763 3.834 2.732 9.662 -0.8127 -1.1724 0.0009 +66386TIP3 OH210764 8.396 10.071 13.006 -0.0937 0.0573 -0.4772 +66386TIP3 H110765 8.483 10.081 13.045 1.0601 -2.7440 -2.0105 +66386TIP3 H210766 8.337 10.056 13.080 0.8884 1.0698 0.5274 +66387TIP3 OH210767 8.387 1.407 15.039 0.2208 0.4117 0.2734 +66387TIP3 H110768 8.390 1.352 15.117 -2.4662 -0.6439 -0.2624 +66387TIP3 H210769 8.336 1.483 15.066 -0.0583 0.4055 -0.2293 +66388TIP3 OH210770 7.575 3.481 11.152 -0.0038 0.3294 0.8074 +66388TIP3 H110771 7.537 3.394 11.140 1.0082 -0.1359 0.8125 +66388TIP3 H210772 7.501 3.541 11.150 -0.8269 -0.6194 1.7466 +66389TIP3 OH210773 3.023 4.066 9.918 0.2901 0.0261 -0.2390 +66389TIP3 H110774 3.101 4.026 9.880 1.4338 0.1049 1.9149 +66389TIP3 H210775 3.043 4.160 9.919 -0.3402 0.1724 -0.7565 +66390TIP3 OH210776 0.144 7.396 9.910 0.4533 -0.1224 0.2162 +66390TIP3 H110777 0.134 7.457 9.837 1.5284 -1.0492 -0.7434 +66390TIP3 H210778 0.054 7.371 9.933 0.0984 0.0715 -0.8935 +66391TIP3 OH210779 2.140 10.076 13.894 -0.2007 -0.2111 -0.2122 +66391TIP3 H110780 2.179 10.162 13.910 -1.1047 0.2482 -0.3889 +66391TIP3 H210781 2.130 10.072 13.799 -1.5983 0.1669 -0.1067 +66392TIP3 OH210782 0.543 11.552 14.553 -0.1487 -0.1834 0.4243 +66392TIP3 H110783 0.548 11.640 14.589 1.1987 -0.0292 -0.0858 +66392TIP3 H210784 0.454 11.545 14.519 -0.5411 0.6624 1.2223 +66393TIP3 OH210785 7.352 11.467 13.671 -0.7599 -0.2799 0.3457 +66393TIP3 H110786 7.377 11.401 13.605 0.6750 -0.2457 0.8198 +66393TIP3 H210787 7.352 11.549 13.623 -1.4165 -0.4710 0.0092 +66394TIP3 OH210788 8.431 9.607 12.454 0.5406 -0.0519 0.1428 +66394TIP3 H110789 8.435 9.703 12.451 -0.8924 0.0603 0.9355 +66394TIP3 H210790 8.505 9.578 12.401 0.9901 1.4957 -0.1171 +66395TIP3 OH210791 7.827 10.629 13.286 -0.0553 -0.3517 0.3428 +66395TIP3 H110792 7.810 10.684 13.210 1.6083 0.2402 0.3567 +66395TIP3 H210793 7.778 10.549 13.269 -1.6599 0.7043 -0.1765 +66396TIP3 OH210794 8.157 5.693 8.099 0.1646 -0.0634 0.4059 +66396TIP3 H110795 8.133 5.630 8.167 -0.4702 -0.4617 -0.1802 +66396TIP3 H210796 8.142 5.647 8.016 0.9022 0.4239 -0.0169 +66397TIP3 OH210797 2.973 3.189 14.948 -0.5012 0.1290 -0.5149 +66397TIP3 H110798 2.989 3.212 14.856 0.4305 -0.0187 -0.4053 +66397TIP3 H210799 2.938 3.270 14.987 3.1107 1.7024 -0.0443 +66398TIP3 OH210800 5.002 1.200 11.059 -0.1773 0.6426 0.1551 +66398TIP3 H110801 5.065 1.128 11.050 -0.4540 0.4328 -0.1689 +66398TIP3 H210802 4.927 1.160 11.104 0.0090 0.9488 0.7452 +66399TIP3 OH210803 1.369 0.046 8.514 -0.5156 0.2613 0.1859 +66399TIP3 H110804 1.334 -0.018 8.452 0.4107 1.1813 -1.3586 +66399TIP3 H210805 1.388 -0.005 8.593 1.9141 -1.8396 -1.5829 +66400TIP3 OH210806 10.587 5.769 8.508 0.2788 0.2346 0.2598 +66400TIP3 H110807 10.628 5.854 8.492 0.5865 -0.3792 -2.8244 +66400TIP3 H210808 10.619 5.743 8.595 2.8584 1.7807 -0.1277 +66401TIP3 OH210809 4.960 0.463 12.946 -0.1933 0.8231 -0.3122 +66401TIP3 H110810 4.865 0.450 12.954 -0.2854 1.4521 -0.2619 +66401TIP3 H210811 4.968 0.553 12.915 0.3308 0.0505 -2.5440 +66402TIP3 OH210812 8.306 11.450 8.557 -0.0268 -0.1748 -0.5567 +66402TIP3 H110813 8.267 11.502 8.627 2.4051 0.7930 0.1998 +66402TIP3 H210814 8.344 11.374 8.601 0.1576 -0.3826 -1.0615 +66403TIP3 OH210815 2.493 2.735 9.426 0.0844 -0.5947 -0.8475 +66403TIP3 H110816 2.462 2.644 9.431 0.2279 -0.6150 -0.1452 +66403TIP3 H210817 2.413 2.788 9.438 0.1759 -0.6425 0.0488 +66404TIP3 OH210818 11.361 3.510 11.398 0.2920 0.5472 0.5631 +66404TIP3 H110819 11.400 3.479 11.480 1.5333 0.8951 0.1199 +66404TIP3 H210820 11.435 3.526 11.340 -0.5707 0.3303 -0.6362 +66405TIP3 OH210821 6.431 2.137 16.001 0.7767 -0.2388 -0.0555 +66405TIP3 H110822 6.391 2.222 15.986 0.7496 -0.1710 0.4050 +66405TIP3 H210823 6.422 2.092 15.917 -0.3823 -0.2766 0.0704 +66406TIP3 OH210824 7.238 3.097 13.776 -0.2876 -0.4561 -0.2866 +66406TIP3 H110825 7.294 3.088 13.853 0.4682 -0.3788 -0.8226 +66406TIP3 H210826 7.160 3.142 13.809 -0.1082 -0.6901 0.4931 +66407TIP3 OH210827 9.807 11.276 11.415 0.0362 0.1550 -0.0102 +66407TIP3 H110828 9.866 11.252 11.486 0.2652 0.2870 -0.1527 +66407TIP3 H210829 9.862 11.272 11.336 -0.5769 -1.4486 -0.3903 +66408TIP3 OH210830 3.380 0.297 16.264 -0.2090 0.3688 0.3190 +66408TIP3 H110831 3.333 0.214 16.263 0.5689 -0.1263 1.5972 +66408TIP3 H210832 3.318 0.361 16.230 -1.2479 -0.5265 0.4866 +66409TIP3 OH210833 3.561 10.259 13.409 -0.3953 0.1193 0.9793 +66409TIP3 H110834 3.547 10.349 13.439 -1.2141 -0.2612 1.7997 +66409TIP3 H210835 3.648 10.260 13.369 -1.1916 1.7442 -0.8865 +66410TIP3 OH210836 7.898 6.083 12.652 0.7031 0.3934 0.3865 +66410TIP3 H110837 7.947 6.132 12.718 0.3191 1.8497 -0.3869 +66410TIP3 H210838 7.815 6.130 12.644 1.1908 0.9539 -1.9735 +66411TIP3 OH210839 8.942 6.108 15.486 -0.3835 0.3750 0.1507 +66411TIP3 H110840 8.869 6.165 15.509 0.1206 1.0727 0.0598 +66411TIP3 H210841 8.998 6.162 15.431 0.2099 -0.1495 0.2294 +66412TIP3 OH210842 8.977 7.979 13.824 -0.3630 -0.2211 0.2944 +66412TIP3 H110843 9.056 7.990 13.771 -0.2673 2.2810 0.8199 +66412TIP3 H210844 8.905 7.977 13.761 -0.0290 -0.5719 -0.0812 +66413TIP3 OH210845 9.022 3.792 16.595 0.2309 -0.0598 -0.0245 +66413TIP3 H110846 8.954 3.791 16.527 0.2410 1.9148 -0.1297 +66413TIP3 H210847 9.079 3.719 16.573 -1.4092 -1.2829 -0.3909 +66414TIP3 OH210848 9.445 8.818 9.383 0.4153 -0.2349 0.5460 +66414TIP3 H110849 9.489 8.739 9.350 1.2189 0.0524 0.8928 +66414TIP3 H210850 9.494 8.841 9.462 1.0006 1.3264 -0.2267 +66415TIP3 OH210851 1.872 10.680 13.614 0.1513 0.2086 0.0897 +66415TIP3 H110852 1.931 10.667 13.688 -0.4181 0.1467 0.5359 +66415TIP3 H210853 1.914 10.634 13.541 0.9485 0.6622 0.2508 +66416TIP3 OH210854 9.170 9.548 12.904 0.1185 -0.0562 0.4514 +66416TIP3 H110855 9.101 9.485 12.882 1.3776 -1.1621 -0.5878 +66416TIP3 H210856 9.124 9.630 12.921 -1.5030 -0.9795 0.7148 +66417TIP3 OH210857 9.178 8.974 9.609 0.1332 0.0026 0.0780 +66417TIP3 H110858 9.088 8.941 9.616 0.7515 -1.4411 2.4974 +66417TIP3 H210859 9.171 9.067 9.628 -1.0246 0.3074 -1.6039 +66418TIP3 OH210860 0.642 2.382 12.101 -0.7531 0.4396 -0.1904 +66418TIP3 H110861 0.697 2.444 12.053 -0.1158 0.1679 0.1798 +66418TIP3 H210862 0.693 2.359 12.178 -0.3790 -1.6136 -0.9979 +66419TIP3 OH210863 5.145 8.298 12.672 0.4537 0.4532 0.3877 +66419TIP3 H110864 5.088 8.234 12.715 0.7903 -0.2288 -0.1644 +66419TIP3 H210865 5.090 8.377 12.664 -0.4100 -0.1841 -0.1270 +66420TIP3 OH210866 6.869 1.085 16.043 0.0413 0.0388 -0.0134 +66420TIP3 H110867 6.913 1.021 16.099 -0.1856 1.9441 2.5139 +66420TIP3 H210868 6.936 1.114 15.982 0.5416 -1.4954 -0.2255 +66421TIP3 OH210869 2.224 11.513 16.452 -0.3055 -0.3679 -1.2112 +66421TIP3 H110870 2.172 11.485 16.376 -1.8709 -1.8590 0.3381 +66421TIP3 H210871 2.229 11.608 16.444 -1.8928 -0.3458 -2.2833 +66422TIP3 OH210872 10.239 3.510 15.459 -0.1921 0.3039 0.1152 +66422TIP3 H110873 10.247 3.575 15.529 -1.2475 0.3562 0.2045 +66422TIP3 H210874 10.329 3.487 15.438 0.1613 0.5786 1.2250 +66423TIP3 OH210875 6.026 0.208 7.944 0.2140 0.7224 0.1774 +66423TIP3 H110876 6.091 0.162 7.890 1.5811 0.8828 1.6190 +66423TIP3 H210877 6.037 0.301 7.921 -2.1842 0.5042 -2.3462 +66424TIP3 OH210878 0.631 8.460 11.674 -1.3366 -0.4924 -0.2556 +66424TIP3 H110879 0.690 8.421 11.610 -0.2815 1.0735 -0.2962 +66424TIP3 H210880 0.667 8.435 11.759 -1.0415 -0.1590 -0.2810 +66425TIP3 OH210881 8.583 7.164 13.965 0.0168 -0.0956 -0.1707 +66425TIP3 H110882 8.542 7.247 13.989 -0.1948 0.1642 -1.3747 +66425TIP3 H210883 8.612 7.127 14.049 -0.1829 1.0225 0.4177 +66426TIP3 OH210884 4.712 9.244 11.921 -0.0977 0.2138 0.3223 +66426TIP3 H110885 4.625 9.247 11.960 -0.2078 0.8552 0.0400 +66426TIP3 H210886 4.765 9.196 11.984 -0.3864 0.8108 1.0421 +66427TIP3 OH210887 8.560 1.939 12.576 -0.0908 -0.7999 -0.4139 +66427TIP3 H110888 8.570 1.848 12.603 1.8641 -1.2761 -2.4709 +66427TIP3 H210889 8.615 1.989 12.636 -2.7356 -0.6058 2.0325 +66428TIP3 OH210890 5.933 9.863 11.359 -0.0647 0.9126 0.0665 +66428TIP3 H110891 5.855 9.827 11.317 -0.4907 0.4703 1.1972 +66428TIP3 H210892 5.929 9.957 11.342 0.0422 0.6968 -1.2754 +66429TIP3 OH210893 4.119 2.815 14.534 0.0399 0.6444 0.0085 +66429TIP3 H110894 4.201 2.864 14.546 -0.1439 2.3181 -4.0814 +66429TIP3 H210895 4.147 2.724 14.524 1.0269 0.7245 1.7525 +66430TIP3 OH210896 4.066 2.683 10.154 -0.1073 0.0907 0.1127 +66430TIP3 H110897 4.008 2.639 10.093 -0.0125 1.4303 -0.9798 +66430TIP3 H210898 4.125 2.614 10.185 0.2688 -0.5129 -1.8127 +66431TIP3 OH210899 1.488 6.886 8.920 -0.6879 0.0019 0.3630 +66431TIP3 H110900 1.571 6.859 8.958 -0.6761 0.3419 0.5773 +66431TIP3 H210901 1.511 6.954 8.857 -0.6789 -0.7432 -0.4494 +66432TIP3 OH210902 5.168 5.349 15.916 -0.1555 -0.5180 0.2201 +66432TIP3 H110903 5.203 5.432 15.885 1.1022 -1.4907 -1.0820 +66432TIP3 H210904 5.073 5.362 15.915 0.0362 1.2839 1.2356 +66433TIP3 OH210905 1.773 5.093 7.997 -0.3995 -0.3825 -0.1359 +66433TIP3 H110906 1.684 5.121 7.975 -0.5166 -1.4358 -1.0676 +66433TIP3 H210907 1.820 5.175 8.011 -1.2843 0.2218 -0.5592 +66434TIP3 OH210908 4.062 4.041 12.893 -0.0451 -0.1024 -0.4344 +66434TIP3 H110909 4.042 3.947 12.893 -1.0688 0.0647 -2.5181 +66434TIP3 H210910 4.142 4.049 12.842 -0.4530 0.2193 -1.0399 +66435TIP3 OH210911 9.719 4.143 14.958 -0.1020 0.5261 -0.3933 +66435TIP3 H110912 9.714 4.224 15.009 0.4056 0.7260 -0.6531 +66435TIP3 H210913 9.628 4.112 14.953 -0.0009 -0.2415 1.7629 +66436TIP3 OH210914 9.811 6.330 15.425 -0.1140 -0.5517 0.0401 +66436TIP3 H110915 9.812 6.414 15.472 0.1040 -1.2954 1.4084 +66436TIP3 H210916 9.894 6.288 15.448 -0.4974 -1.4230 -0.1241 +66437TIP3 OH210917 5.357 0.838 10.966 0.0057 0.0240 -0.0799 +66437TIP3 H110918 5.394 0.754 10.938 -0.1719 -0.0627 -0.0557 +66437TIP3 H210919 5.426 0.902 10.946 -0.3103 0.0374 -1.2141 +66438TIP3 OH210920 2.200 4.231 8.519 -0.0682 -0.7107 0.1227 +66438TIP3 H110921 2.136 4.294 8.553 0.4174 0.6647 -1.3589 +66438TIP3 H210922 2.154 4.148 8.516 -1.1407 -0.1645 0.9561 +66439TIP3 OH210923 6.829 8.826 15.512 -0.2751 -1.1588 -0.4080 +66439TIP3 H110924 6.769 8.871 15.572 2.7453 1.3982 1.0218 +66439TIP3 H210925 6.817 8.733 15.531 -0.0819 -0.5160 3.7251 +66440TIP3 OH210926 2.326 5.434 14.806 0.0341 0.8495 0.3657 +66440TIP3 H110927 2.329 5.379 14.884 -0.6030 -0.1714 -0.3219 +66440TIP3 H210928 2.251 5.492 14.820 -0.3862 0.3246 0.2774 +66441TIP3 OH210929 2.949 8.878 11.642 0.0434 -0.3180 -0.3493 +66441TIP3 H110930 3.011 8.941 11.606 0.5623 -1.2848 -1.2129 +66441TIP3 H210931 2.975 8.794 11.603 -0.2166 -1.1862 1.2473 +66442TIP3 OH210932 4.237 6.614 9.739 -0.2017 0.1474 -0.6549 +66442TIP3 H110933 4.314 6.583 9.788 -1.0038 0.8832 1.1734 +66442TIP3 H210934 4.273 6.676 9.676 0.6250 1.7304 1.2508 +66443TIP3 OH210935 9.698 2.172 13.590 0.3499 -0.4045 -0.4158 +66443TIP3 H110936 9.607 2.147 13.575 0.1659 -0.9062 1.3131 +66443TIP3 H210937 9.713 2.247 13.531 -1.0809 -0.4908 -0.9164 +66444TIP3 OH210938 9.554 7.633 15.806 -0.2242 0.1095 0.3609 +66444TIP3 H110939 9.551 7.646 15.901 0.1312 -0.8339 0.5119 +66444TIP3 H210940 9.516 7.714 15.769 -0.3207 0.5012 1.2954 +66445TIP3 OH210941 7.957 11.281 11.915 0.0909 -0.1847 0.3201 +66445TIP3 H110942 8.023 11.350 11.907 -0.0459 -0.0317 0.5179 +66445TIP3 H210943 7.875 11.328 11.927 -0.0492 -0.3773 0.1169 +66446TIP3 OH210944 2.688 7.119 8.556 -0.0095 0.1248 -0.4461 +66446TIP3 H110945 2.754 7.174 8.600 -0.0406 -0.4835 0.3877 +66446TIP3 H210946 2.730 7.091 8.475 0.5820 0.1443 -0.1532 +66447TIP3 OH210947 10.602 8.541 9.072 -0.4312 0.6796 0.3368 +66447TIP3 H110948 10.561 8.624 9.097 -0.8137 0.3844 0.7159 +66447TIP3 H210949 10.549 8.475 9.116 1.0570 0.3291 1.6854 +66448TIP3 OH210950 2.874 5.749 11.017 0.7434 0.9045 0.0888 +66448TIP3 H110951 2.949 5.808 11.018 2.1427 -0.8050 0.5648 +66448TIP3 H210952 2.873 5.713 10.929 -0.4222 1.9426 -0.3636 +66449TIP3 OH210953 0.071 5.518 8.141 0.2342 0.3687 -0.2116 +66449TIP3 H110954 -0.014 5.504 8.182 0.3959 -1.5035 -0.4263 +66449TIP3 H210955 0.054 5.516 8.047 0.2391 2.1419 -0.2883 +66450TIP3 OH210956 9.960 3.535 14.946 -0.3650 0.9540 -0.0534 +66450TIP3 H110957 9.985 3.494 15.029 0.6077 0.4199 -0.5881 +66450TIP3 H210958 9.865 3.527 14.943 -0.1991 -2.2445 -0.5669 +66451TIP3 OH210959 7.780 3.636 10.079 -0.7874 0.2962 0.1961 +66451TIP3 H110960 7.736 3.710 10.037 0.9594 0.3865 -1.6447 +66451TIP3 H210961 7.799 3.668 10.167 -1.1964 1.5781 -0.1455 +66452TIP3 OH210962 0.192 11.588 10.814 -0.4936 0.2972 0.4495 +66452TIP3 H110963 0.234 11.518 10.764 -0.6765 1.5657 -1.6197 +66452TIP3 H210964 0.248 11.599 10.891 1.3899 0.0205 -0.8038 +66453TIP3 OH210965 5.529 10.345 11.600 0.0841 -0.7512 -0.1981 +66453TIP3 H110966 5.547 10.406 11.670 -1.7210 0.5319 -0.7787 +66453TIP3 H210967 5.448 10.300 11.627 -0.3324 -0.6242 -1.1879 +66454TIP3 OH210968 11.184 11.245 11.354 0.3696 0.7750 -0.1304 +66454TIP3 H110969 11.140 11.324 11.384 -2.6097 -0.4903 -0.8044 +66454TIP3 H210970 11.215 11.203 11.434 -2.1854 0.3952 0.7556 +66455TIP3 OH210971 1.811 0.663 10.238 -0.2560 0.0076 -0.1506 +66455TIP3 H110972 1.811 0.731 10.171 -1.3083 -1.0992 -1.3078 +66455TIP3 H210973 1.854 0.705 10.313 2.4835 0.7716 -1.9708 +66456TIP3 OH210974 8.341 10.425 9.568 0.1684 -0.0935 0.3344 +66456TIP3 H110975 8.435 10.415 9.556 0.0627 -0.0651 -0.5893 +66456TIP3 H210976 8.302 10.355 9.517 -0.3124 -0.2531 0.9070 +66457TIP3 OH210977 9.475 7.226 10.425 1.0214 0.2343 0.0578 +66457TIP3 H110978 9.441 7.246 10.338 1.1125 0.4392 0.0701 +66457TIP3 H210979 9.421 7.277 10.485 -0.0728 -1.0939 0.2533 +66458TIP3 OH210980 6.819 2.909 13.918 0.8806 -0.5871 0.5473 +66458TIP3 H110981 6.768 2.855 13.857 2.0109 -0.1501 -0.8156 +66458TIP3 H210982 6.905 2.867 13.921 1.0794 -0.1499 1.2554 +66459TIP3 OH210983 6.230 0.602 15.254 0.0309 0.9160 0.1009 +66459TIP3 H110984 6.135 0.588 15.253 -0.0330 1.3703 -0.4022 +66459TIP3 H210985 6.267 0.517 15.228 -0.2222 0.6703 0.5197 +66460TIP3 OH210986 3.565 8.572 12.597 -0.3088 0.0226 -0.4520 +66460TIP3 H110987 3.585 8.488 12.638 2.8764 0.6419 -0.4646 +66460TIP3 H210988 3.484 8.556 12.549 -0.1839 -2.8485 0.0767 +66461TIP3 OH210989 4.783 3.310 13.373 -0.2925 -0.5155 -0.0539 +66461TIP3 H110990 4.797 3.348 13.460 -1.0581 -1.0035 0.2928 +66461TIP3 H210991 4.870 3.278 13.347 0.3249 1.2109 -0.2556 +66462TIP3 OH210992 4.778 1.312 13.513 -0.0315 0.2234 -0.2036 +66462TIP3 H110993 4.789 1.293 13.420 1.3809 -0.1135 0.0064 +66462TIP3 H210994 4.717 1.386 13.516 -0.9646 -0.4632 -1.3260 +66463TIP3 OH210995 9.956 6.713 8.384 0.1205 0.1078 -0.1896 +66463TIP3 H110996 9.872 6.703 8.428 0.4029 -1.5256 0.0168 +66463TIP3 H210997 10.017 6.735 8.454 -0.1810 1.8010 -0.4057 +66464TIP3 OH210998 1.580 0.291 10.918 -0.3013 -0.2403 -0.0098 +66464TIP3 H110999 1.611 0.289 11.009 -2.0131 0.2970 0.6240 +66464TIP3 H211000 1.597 0.203 10.886 1.8758 0.0357 0.2561 +66465TIP3 OH211001 2.428 2.808 11.342 -0.8918 -0.0650 0.3313 +66465TIP3 H111002 2.434 2.844 11.253 1.1198 -0.8871 0.0680 +66465TIP3 H211003 2.361 2.740 11.336 -2.6109 1.5650 0.1186 +66466TIP3 OH211004 4.126 1.933 14.837 -0.1915 0.3542 0.4864 +66466TIP3 H111005 4.095 1.846 14.862 1.4674 0.1207 1.9303 +66466TIP3 H211006 4.209 1.917 14.792 -0.7414 1.1152 -0.8697 +66467TIP3 OH211007 1.818 7.451 11.075 -0.2716 0.0216 0.2748 +66467TIP3 H111008 1.833 7.507 10.998 1.2747 -1.1132 -0.2855 +66467TIP3 H211009 1.723 7.453 11.086 -0.5007 0.5850 -1.3836 +66468TIP3 OH211010 9.311 8.190 14.690 0.0286 -0.1742 0.8062 +66468TIP3 H111011 9.318 8.162 14.781 0.4029 1.9606 1.4826 +66468TIP3 H211012 9.274 8.278 14.695 -0.2965 -0.1675 -1.1381 +66469TIP3 OH211013 8.481 4.771 13.460 -0.0517 0.2488 0.1878 +66469TIP3 H111014 8.547 4.810 13.518 0.3204 -0.4441 0.2357 +66469TIP3 H211015 8.459 4.688 13.502 2.2746 -1.6595 -2.0462 +66470TIP3 OH211016 11.028 0.621 15.031 -0.3105 0.4142 0.0606 +66470TIP3 H111017 11.075 0.694 15.072 -0.7970 0.7120 0.1031 +66470TIP3 H211018 11.004 0.655 14.945 -0.2291 0.1747 -0.0562 +66471TIP3 OH211019 4.214 6.741 13.347 0.0496 0.5060 0.2330 +66471TIP3 H111020 4.185 6.802 13.278 -1.3153 0.8688 1.0865 +66471TIP3 H211021 4.150 6.752 13.417 0.5694 -0.9367 0.9754 +66472TIP3 OH211022 5.579 0.691 12.630 0.0535 -0.0353 -0.3069 +66472TIP3 H111023 5.511 0.642 12.583 -1.6611 1.3381 0.5983 +66472TIP3 H211024 5.537 0.775 12.650 1.3246 0.1107 2.0573 +66473TIP3 OH211025 3.798 3.909 14.671 0.0098 0.3080 -0.0326 +66473TIP3 H111026 3.770 3.828 14.628 2.3127 -1.7628 2.0498 +66473TIP3 H211027 3.784 3.892 14.764 0.3863 2.4285 0.4566 +66474TIP3 OH211028 10.591 11.134 10.490 -0.7957 -0.3429 -0.2274 +66474TIP3 H111029 10.639 11.196 10.545 -1.0356 0.8645 -1.3335 +66474TIP3 H211030 10.499 11.148 10.514 -0.9279 0.4034 -1.1062 +66475TIP3 OH211031 8.624 9.365 15.955 -0.0717 -0.1669 -0.8465 +66475TIP3 H111032 8.692 9.298 15.967 -0.5262 -0.6790 -1.0869 +66475TIP3 H211033 8.671 9.448 15.966 -0.1003 -0.4860 2.8077 +66476TIP3 OH211034 5.167 8.683 9.654 -0.6301 0.6589 -0.0482 +66476TIP3 H111035 5.258 8.665 9.633 -0.4604 1.1283 0.2638 +66476TIP3 H211036 5.118 8.615 9.609 -0.0136 -0.6397 1.1539 +66477TIP3 OH211037 2.176 7.755 12.681 0.2036 -0.3467 0.7291 +66477TIP3 H111038 2.180 7.676 12.735 0.3997 -0.1156 1.0592 +66477TIP3 H211039 2.268 7.771 12.658 0.2458 0.1553 1.2146 +66478TIP3 OH211040 4.200 0.186 14.962 -0.0754 0.2421 -0.7258 +66478TIP3 H111041 4.293 0.166 14.973 -0.1390 0.2223 -0.2119 +66478TIP3 H211042 4.197 0.251 14.892 0.2673 -0.3111 -1.2585 +66479TIP3 OH211043 2.447 10.179 8.831 -0.3742 -0.7241 0.2530 +66479TIP3 H111044 2.366 10.154 8.789 -1.4640 -1.0877 2.4129 +66479TIP3 H211045 2.508 10.108 8.812 -1.0356 -1.1959 -0.1283 +66480TIP3 OH211046 10.329 5.337 9.380 -0.2443 -0.4281 0.0110 +66480TIP3 H111047 10.383 5.259 9.389 -0.3629 -0.7045 -1.4586 +66480TIP3 H211048 10.293 5.351 9.467 1.0518 -1.0649 0.6818 +66481TIP3 OH211049 7.974 9.492 14.833 0.7258 -0.2641 -0.0899 +66481TIP3 H111050 7.887 9.514 14.866 0.0766 -1.2410 -1.0921 +66481TIP3 H211051 8.007 9.574 14.796 -1.0220 -0.5158 -2.4193 +66482TIP3 OH211052 10.016 5.214 13.230 -0.2263 -0.0622 0.1571 +66482TIP3 H111053 10.049 5.140 13.280 -0.1742 -0.1782 -0.0463 +66482TIP3 H211054 10.089 5.240 13.174 -0.4798 -0.3210 -0.2984 +66483TIP3 OH211055 5.989 8.488 8.560 -0.1662 -0.5163 -0.0379 +66483TIP3 H111056 6.006 8.402 8.520 -0.4035 -0.1715 -0.8923 +66483TIP3 H211057 6.074 8.532 8.557 -0.7005 0.5405 -2.7105 +66484TIP3 OH211058 11.093 7.716 13.708 0.4485 0.4089 -0.3071 +66484TIP3 H111059 11.149 7.676 13.775 1.5991 0.1070 -1.3996 +66484TIP3 H211060 11.130 7.804 13.695 1.8284 -0.3640 -2.2209 +66485TIP3 OH211061 1.434 5.723 12.481 0.0750 -0.3531 0.8339 +66485TIP3 H111062 1.368 5.745 12.416 -0.5831 -0.5995 1.3989 +66485TIP3 H211063 1.483 5.804 12.494 -1.1575 0.3178 1.5769 +66486TIP3 OH211064 0.514 7.733 10.447 -0.1760 -0.3282 -0.6481 +66486TIP3 H111065 0.483 7.782 10.371 -1.1049 -0.2502 -0.2254 +66486TIP3 H211066 0.439 7.682 10.476 0.7761 -2.1217 -1.1377 +66487TIP3 OH211067 4.554 7.116 8.508 0.5390 -0.2071 -0.2803 +66487TIP3 H111068 4.491 7.103 8.437 1.6960 -0.7609 -1.2382 +66487TIP3 H211069 4.606 7.191 8.481 0.5017 0.0615 0.3666 +66488TIP3 OH211070 9.898 4.726 11.601 0.2151 -0.2533 -0.5402 +66488TIP3 H111071 9.915 4.676 11.522 -0.1028 -2.2314 0.5676 +66488TIP3 H211072 9.803 4.741 11.600 0.4198 1.1809 -1.3070 +66489TIP3 OH211073 4.187 5.054 15.112 0.4802 0.0263 -0.0607 +66489TIP3 H111074 4.123 5.007 15.165 0.7120 -0.2551 -0.0284 +66489TIP3 H211075 4.221 5.122 15.170 0.8998 -0.4261 0.2306 +66490TIP3 OH211076 3.267 8.842 9.672 0.0177 -0.1885 -0.3711 +66490TIP3 H111077 3.176 8.823 9.649 -0.1213 1.6975 -1.5763 +66490TIP3 H211078 3.264 8.864 9.764 -0.9533 0.9305 -0.6511 +66491TIP3 OH211079 10.493 0.952 8.390 0.5362 -0.2095 -0.8077 +66491TIP3 H111080 10.501 0.859 8.370 -0.7055 -0.0019 -2.6543 +66491TIP3 H211081 10.399 0.970 8.382 0.6868 1.1044 0.0112 +66492TIP3 OH211082 9.958 4.729 9.017 0.4319 -0.1865 0.1865 +66492TIP3 H111083 9.996 4.765 9.096 0.0753 -0.0658 0.3051 +66492TIP3 H211084 9.868 4.762 9.016 0.3125 -0.5114 -0.0612 +66493TIP3 OH211085 10.827 8.707 11.532 -0.2769 0.7670 0.1741 +66493TIP3 H111086 10.770 8.721 11.608 -0.1469 -1.4212 0.7379 +66493TIP3 H211087 10.915 8.727 11.564 0.3024 -3.3682 1.8201 +66494TIP3 OH211088 3.694 7.596 10.073 0.0439 -0.0640 -0.4645 +66494TIP3 H111089 3.759 7.568 10.009 0.3017 -0.1177 -0.1843 +66494TIP3 H211090 3.635 7.652 10.024 0.3832 0.1005 -0.6924 +66495TIP3 OH211091 5.531 2.531 7.737 -0.5266 0.4116 0.4024 +66495TIP3 H111092 5.466 2.493 7.678 -0.9255 1.0536 0.4174 +66495TIP3 H211093 5.612 2.484 7.718 -0.6589 0.5669 -0.6178 +66496TIP3 OH211094 7.848 1.185 8.871 0.0457 -0.0892 0.2931 +66496TIP3 H111095 7.839 1.280 8.872 0.0696 -0.0825 -0.0032 +66496TIP3 H211096 7.942 1.170 8.857 0.0904 -0.1560 0.6636 +66497TIP3 OH211097 10.854 8.570 8.193 -0.5368 0.2395 0.3811 +66497TIP3 H111098 10.848 8.508 8.121 -2.4180 0.3842 0.3627 +66497TIP3 H211099 10.876 8.516 8.270 1.3618 0.0744 -0.2286 +66498TIP3 OH211100 4.816 9.929 9.194 -0.0984 0.4451 -0.2330 +66498TIP3 H111101 4.891 9.894 9.241 -1.8058 -1.8850 0.9651 +66498TIP3 H211102 4.756 9.855 9.185 -3.1277 2.5569 0.6732 +66499TIP3 OH211103 2.447 5.509 10.526 -0.0203 0.4026 -0.1850 +66499TIP3 H111104 2.377 5.550 10.578 -0.2778 -0.1012 -0.1246 +66499TIP3 H211105 2.402 5.476 10.448 0.2176 0.3923 -0.3184 +66500TIP3 OH211106 5.788 3.881 8.253 -0.1440 0.5096 0.2476 +66500TIP3 H111107 5.712 3.933 8.279 -3.1558 -3.2460 -0.0634 +66500TIP3 H211108 5.796 3.896 8.158 0.9356 2.4596 0.5940 +66501TIP3 OH211109 4.513 6.276 10.439 -0.0746 -0.5323 0.5286 +66501TIP3 H111110 4.588 6.329 10.413 0.7311 -2.0986 -0.4467 +66501TIP3 H211111 4.507 6.208 10.373 -1.3500 -1.4159 1.5007 +66502TIP3 OH211112 5.881 8.987 12.854 -0.2787 -0.3267 0.3788 +66502TIP3 H111113 5.910 9.057 12.796 -0.4269 0.6833 1.4702 +66502TIP3 H211114 5.799 8.956 12.816 0.8896 -1.4596 -1.3280 +66503TIP3 OH211115 0.574 2.921 12.673 0.2887 0.3528 0.0292 +66503TIP3 H111116 0.484 2.912 12.704 0.5983 1.1321 1.2455 +66503TIP3 H211117 0.626 2.868 12.734 0.7517 0.7001 -0.0536 +66504TIP3 OH211118 5.391 11.639 9.506 -0.0351 0.6014 -0.0341 +66504TIP3 H111119 5.467 11.692 9.532 -0.0016 0.1401 0.8662 +66504TIP3 H211120 5.427 11.572 9.447 0.0875 0.9633 -0.3742 +66505TIP3 OH211121 8.587 10.514 10.514 -0.2477 -0.1885 0.1673 +66505TIP3 H111122 8.510 10.570 10.517 -0.0537 0.0729 0.2237 +66505TIP3 H211123 8.651 10.557 10.570 0.6905 0.7050 -1.5206 +66506TIP3 OH211124 11.356 4.826 10.466 0.4950 -0.6552 0.2654 +66506TIP3 H111125 11.444 4.858 10.482 -0.3271 1.1099 1.4589 +66506TIP3 H211126 11.356 4.737 10.500 2.4169 -1.5595 -1.8211 +66507TIP3 OH211127 8.259 9.048 15.458 -0.5229 0.3240 0.3219 +66507TIP3 H111128 8.325 9.083 15.517 0.8322 -0.6815 -0.5221 +66507TIP3 H211129 8.217 9.125 15.419 -0.8759 0.9784 1.9503 +66508TIP3 OH211130 2.920 10.360 15.932 0.4990 0.2849 0.3370 +66508TIP3 H111131 2.838 10.320 15.961 -0.8248 1.4208 -1.5742 +66508TIP3 H211132 2.937 10.429 15.996 -0.4373 0.4939 0.3784 +66509TIP3 OH211133 3.512 8.759 10.852 0.2266 -0.3942 0.0047 +66509TIP3 H111134 3.554 8.845 10.842 -1.3613 0.2737 -1.5481 +66509TIP3 H211135 3.540 8.711 10.774 -0.3724 -0.5973 -0.0891 +66510TIP3 OH211136 6.143 0.900 11.455 0.3972 -0.1425 -0.2605 +66510TIP3 H111137 6.119 0.943 11.537 -1.9192 -0.2167 -0.8343 +66510TIP3 H211138 6.174 0.814 11.482 -1.4193 -0.5967 0.5104 +66511TIP3 OH211139 5.727 3.564 11.167 0.3520 0.4336 0.1200 +66511TIP3 H111140 5.717 3.535 11.076 -1.2073 -1.9689 0.9632 +66511TIP3 H211141 5.802 3.515 11.201 1.0140 1.4228 0.1322 +66512TIP3 OH211142 6.284 3.783 11.951 -0.0770 -0.5315 -0.2944 +66512TIP3 H111143 6.257 3.870 11.982 1.0763 -0.0414 -0.6086 +66512TIP3 H211144 6.248 3.776 11.863 -1.5747 -1.0734 0.3165 +66513TIP3 OH211145 11.491 3.254 11.138 -0.4467 -0.1917 0.0093 +66513TIP3 H111146 11.520 3.215 11.220 -2.4377 2.0423 1.9378 +66513TIP3 H211147 11.571 3.268 11.088 0.7631 -2.2776 1.2236 +66514TIP3 OH211148 9.079 3.588 15.405 -0.1934 0.5788 0.4248 +66514TIP3 H111149 9.109 3.625 15.322 -1.8311 -0.9389 -0.9503 +66514TIP3 H211150 9.064 3.663 15.461 0.3268 1.7013 -0.8865 +66515TIP3 OH211151 8.802 2.601 9.766 -0.3406 -0.1429 -0.4633 +66515TIP3 H111152 8.846 2.682 9.792 -1.6171 1.0840 -2.0026 +66515TIP3 H211153 8.735 2.588 9.833 -0.1085 0.0446 -0.1902 +66516TIP3 OH211154 6.862 0.857 10.996 0.3266 0.2175 0.0007 +66516TIP3 H111155 6.888 0.949 10.985 -2.7275 1.1670 -0.4191 +66516TIP3 H211156 6.849 0.846 11.090 -1.6807 1.0468 -0.1304 +66517TIP3 OH211157 0.450 4.381 10.049 0.2768 0.3523 0.1267 +66517TIP3 H111158 0.423 4.453 9.992 -0.7054 1.4759 1.9327 +66517TIP3 H211159 0.487 4.316 9.989 1.7999 2.5790 -1.5183 +66518TIP3 OH211160 0.740 4.372 11.791 -0.0906 -0.1024 -0.0660 +66518TIP3 H111161 0.806 4.339 11.730 0.2091 2.1212 -1.0411 +66518TIP3 H211162 0.696 4.442 11.744 0.4620 2.0532 2.3610 +66519TIP3 OH211163 6.683 11.195 8.830 -0.0775 -0.0462 -1.0398 +66519TIP3 H111164 6.600 11.149 8.816 0.3164 -0.9864 -0.3943 +66519TIP3 H211165 6.735 11.175 8.752 0.3843 -1.3933 -0.4188 +66520TIP3 OH211166 11.240 1.315 7.616 -0.0951 0.5236 -0.2122 +66520TIP3 H111167 11.328 1.347 7.635 -0.3660 -0.1591 2.6331 +66520TIP3 H211168 11.247 1.220 7.622 -0.5157 0.2410 -2.8232 +66521TIP3 OH211169 7.875 7.492 12.177 -0.4159 0.4482 -0.6175 +66521TIP3 H111170 7.914 7.514 12.262 -0.6525 1.0533 -0.6621 +66521TIP3 H211171 7.798 7.549 12.171 -0.8853 -0.2018 -0.8603 +66522TIP3 OH211172 7.859 2.901 12.518 -0.5356 0.2697 0.4294 +66522TIP3 H111173 7.773 2.920 12.558 -0.0920 0.3177 1.3897 +66522TIP3 H211174 7.895 2.987 12.497 -1.1077 0.2217 -0.8624 +66523TIP3 OH211175 3.428 3.219 9.101 0.4055 0.3358 0.2725 +66523TIP3 H111176 3.483 3.254 9.030 -1.5798 -1.1232 -2.1417 +66523TIP3 H211177 3.426 3.125 9.085 -2.6128 0.3006 0.2924 +66524TIP3 OH211178 6.043 3.941 13.915 0.7740 0.1183 0.0491 +66524TIP3 H111179 6.069 3.898 13.833 -0.4483 -1.0070 0.2164 +66524TIP3 H211180 6.015 4.028 13.888 1.8229 0.3031 -0.5167 +66525TIP3 OH211181 8.190 9.735 9.089 -0.2143 0.4687 -0.4693 +66525TIP3 H111182 8.264 9.693 9.134 0.1713 2.1135 0.5084 +66525TIP3 H211183 8.114 9.685 9.117 0.3475 -0.2595 -0.2123 +66526TIP3 OH211184 7.862 1.239 12.397 0.0168 0.0562 -0.2897 +66526TIP3 H111185 7.794 1.173 12.411 0.6249 -0.6694 -0.6726 +66526TIP3 H211186 7.931 1.192 12.350 1.6482 0.2606 1.7921 +66527TIP3 OH211187 5.634 5.700 10.856 0.0666 0.4260 -0.3073 +66527TIP3 H111188 5.693 5.668 10.924 0.2883 0.1262 -0.6417 +66527TIP3 H211189 5.672 5.782 10.827 0.1453 0.3922 -0.2980 +66528TIP3 OH211190 0.214 8.300 7.858 0.3077 -0.2934 -0.6069 +66528TIP3 H111191 0.306 8.325 7.846 0.1911 0.4903 0.0634 +66528TIP3 H211192 0.191 8.335 7.943 -0.5536 -0.7024 -0.6638 +66529TIP3 OH211193 5.054 6.608 13.873 -0.0970 0.8119 -0.2336 +66529TIP3 H111194 5.122 6.663 13.833 0.6418 0.8941 1.0524 +66529TIP3 H211195 5.082 6.599 13.964 -0.2981 -1.5403 -0.3391 +66530TIP3 OH211196 5.670 1.500 11.017 -0.0949 -0.0509 0.4043 +66530TIP3 H111197 5.715 1.546 10.946 1.6595 -0.8244 0.9811 +66530TIP3 H211198 5.697 1.409 11.008 -0.3737 -0.2788 1.6715 +66531TIP3 OH211199 8.879 1.800 12.663 -0.1698 0.0144 -0.2382 +66531TIP3 H111200 8.849 1.788 12.573 -1.2953 -1.5365 0.2899 +66531TIP3 H211201 8.901 1.711 12.693 3.7560 0.8309 -0.0861 +66532TIP3 OH211202 3.907 0.083 13.131 -0.2447 0.1175 -0.0654 +66532TIP3 H111203 3.965 0.122 13.065 -1.0906 1.0740 -0.2623 +66532TIP3 H211204 3.951 0.001 13.156 0.7057 0.3525 -0.9040 +66533TIP3 OH211205 9.229 5.779 8.272 -0.0691 -0.2432 0.1629 +66533TIP3 H111206 9.241 5.691 8.307 2.0521 -0.2385 -0.4242 +66533TIP3 H211207 9.314 5.821 8.282 -0.6224 1.2424 -0.9316 +66534TIP3 OH211208 8.284 7.276 15.755 0.1980 0.4029 0.4160 +66534TIP3 H111209 8.287 7.309 15.844 -3.0184 3.2031 -0.3467 +66534TIP3 H211210 8.232 7.196 15.760 1.3618 -0.3397 1.1836 +66535TIP3 OH211211 7.713 8.482 11.112 0.2742 0.4532 0.3136 +66535TIP3 H111212 7.751 8.446 11.192 -1.1391 -0.4286 0.6210 +66535TIP3 H211213 7.746 8.425 11.043 0.8316 0.7151 0.3523 +66536TIP3 OH211214 2.028 0.916 13.604 -0.4827 0.0703 0.4121 +66536TIP3 H111215 2.084 0.940 13.530 -3.1471 -1.5704 -2.3179 +66536TIP3 H211216 1.961 0.984 13.606 -1.4180 -0.8280 0.1511 +66537TIP3 OH211217 10.032 2.200 13.617 -0.1355 0.5796 0.7639 +66537TIP3 H111218 10.078 2.129 13.570 -0.6468 0.9492 -0.3285 +66537TIP3 H211219 9.944 2.167 13.630 -0.1575 0.7124 0.9540 +66538TIP3 OH211220 9.709 11.438 14.781 -0.4259 0.1104 0.0739 +66538TIP3 H111221 9.706 11.398 14.868 -0.0583 0.2022 0.1313 +66538TIP3 H211222 9.633 11.497 14.780 -1.0567 -0.6944 -0.0719 +66539TIP3 OH211223 5.566 10.043 8.399 -0.1672 0.3811 -0.2450 +66539TIP3 H111224 5.543 10.094 8.321 0.2537 0.0166 -0.6183 +66539TIP3 H211225 5.488 9.993 8.420 -0.1224 0.0966 -0.7457 +66540TIP3 OH211226 2.772 5.956 8.564 0.5481 0.7995 0.1037 +66540TIP3 H111227 2.847 5.900 8.544 -0.3036 -0.3923 0.1802 +66540TIP3 H211228 2.770 5.960 8.660 -1.3300 -1.8007 0.2469 +66541TIP3 OH211229 9.582 5.027 15.413 0.2131 0.3607 -0.9263 +66541TIP3 H111230 9.619 5.061 15.495 1.6743 -0.7889 -1.0682 +66541TIP3 H211231 9.500 4.985 15.440 0.4372 0.4124 -0.1274 +66542TIP3 OH211232 3.445 3.713 13.981 -0.2555 -0.2071 0.2193 +66542TIP3 H111233 3.369 3.656 13.992 0.2996 -0.8640 0.7614 +66542TIP3 H211234 3.471 3.736 14.070 1.2163 -1.4258 0.1550 +66543TIP3 OH211235 5.310 3.079 9.669 0.0939 -0.4610 0.0167 +66543TIP3 H111236 5.320 3.142 9.741 -2.5446 0.9808 -0.7103 +66543TIP3 H211237 5.217 3.056 9.671 -0.4208 0.6112 -3.5804 +66544TIP3 OH211238 7.927 10.276 13.120 0.4139 0.4612 0.2485 +66544TIP3 H111239 7.894 10.201 13.069 -5.4253 2.0613 0.9572 +66544TIP3 H211240 7.947 10.342 13.054 0.4425 0.0087 -0.2062 +66545TIP3 OH211241 4.909 8.761 9.820 -0.4673 0.2083 1.3860 +66545TIP3 H111242 4.851 8.700 9.774 -0.5702 1.5617 -0.3987 +66545TIP3 H211243 4.882 8.755 9.912 -4.9687 2.1677 0.4992 +66546TIP3 OH211244 11.049 7.211 14.917 0.0018 0.2167 0.1664 +66546TIP3 H111245 11.103 7.288 14.899 1.3650 -0.9814 -1.1039 +66546TIP3 H211246 10.967 7.228 14.870 0.7701 0.3791 -1.1768 +66547TIP3 OH211247 8.144 11.115 15.729 -0.3690 -0.0694 0.3300 +66547TIP3 H111248 8.133 11.078 15.641 2.5227 -1.9721 0.6399 +66547TIP3 H211249 8.063 11.093 15.774 0.2395 -4.2505 -0.2260 +66548TIP3 OH211250 8.976 6.417 10.005 -0.2668 -0.1196 -0.1595 +66548TIP3 H111251 8.960 6.449 10.094 0.5064 -1.5185 0.5278 +66548TIP3 H211252 9.041 6.476 9.968 0.1401 -0.0935 0.5825 +66549TIP3 OH211253 2.999 7.708 13.445 0.2711 -0.2868 -0.2340 +66549TIP3 H111254 2.932 7.692 13.511 -0.7236 -0.3844 -1.2287 +66549TIP3 H211255 3.059 7.634 13.451 -0.0525 -0.5091 0.2545 +66550TIP3 OH211256 4.495 5.070 10.522 0.3269 -0.0682 0.5802 +66550TIP3 H111257 4.413 5.113 10.545 0.0839 1.2197 -2.2406 +66550TIP3 H211258 4.561 5.140 10.531 0.2882 0.3578 -1.8023 +66551TIP3 OH211259 1.460 1.173 12.410 -0.4104 0.3044 -0.3095 +66551TIP3 H111260 1.517 1.247 12.386 -1.1905 1.1776 0.4520 +66551TIP3 H211261 1.500 1.097 12.366 0.6950 1.0806 -0.7054 +66552TIP3 OH211262 6.803 0.086 8.834 0.0562 -0.1390 -0.6783 +66552TIP3 H111263 6.797 0.085 8.930 1.4186 -0.0653 -0.5825 +66552TIP3 H211264 6.746 0.159 8.808 -2.2103 -1.6087 -0.1013 +66553TIP3 OH211265 2.886 5.051 14.973 -0.0332 -0.0806 -0.2455 +66553TIP3 H111266 2.852 4.964 14.955 -1.2607 0.2741 0.2600 +66553TIP3 H211267 2.946 5.039 15.047 0.2880 -0.5815 -0.5836 +66554TIP3 OH211268 2.569 1.476 13.077 -0.1389 -0.4296 -0.0619 +66554TIP3 H111269 2.565 1.428 12.994 -2.1283 -0.5314 0.0523 +66554TIP3 H211270 2.638 1.432 13.127 1.6803 0.1284 -1.9164 +66555TIP3 OH211271 7.849 0.774 14.360 0.3842 -0.4125 0.2592 +66555TIP3 H111272 7.919 0.710 14.352 1.3528 0.4615 1.4241 +66555TIP3 H211273 7.864 0.816 14.445 -0.2661 1.3029 -0.4287 +66556TIP3 OH211274 6.929 11.306 11.409 -0.9343 0.0325 0.3580 +66556TIP3 H111275 6.845 11.320 11.453 -1.4413 -1.8670 0.0714 +66556TIP3 H211276 6.989 11.281 11.479 -0.8245 0.5010 0.4359 +66557TIP3 OH211277 0.800 7.184 10.488 -0.1203 -1.0288 -0.0649 +66557TIP3 H111278 0.727 7.150 10.437 -0.3458 -0.3289 -0.2274 +66557TIP3 H211279 0.827 7.263 10.442 -0.6108 -0.1311 1.1050 +66558TIP3 OH211280 11.587 10.193 12.658 0.4324 0.0392 0.5748 +66558TIP3 H111281 11.681 10.193 12.674 0.4206 -0.5894 0.6377 +66558TIP3 H211282 11.579 10.212 12.564 0.6757 -1.1736 0.2941 +66559TIP3 OH211283 3.872 2.520 14.762 0.4028 -0.0340 0.7213 +66559TIP3 H111284 3.818 2.595 14.738 1.0727 0.0455 -0.6163 +66559TIP3 H211285 3.961 2.547 14.740 0.4248 -2.1043 -2.2263 +66560TIP3 OH211286 5.388 5.386 9.754 -0.3326 -0.5687 -0.6500 +66560TIP3 H111287 5.405 5.329 9.679 1.5646 1.4009 -1.8220 +66560TIP3 H211288 5.376 5.473 9.716 -2.2542 0.0291 1.1504 +66561TIP3 OH211289 8.711 5.918 11.992 -0.4830 -0.0962 -0.4781 +66561TIP3 H111290 8.666 5.937 12.074 2.3192 0.2196 1.1063 +66561TIP3 H211291 8.730 5.824 11.996 -0.0222 -0.0091 -0.6234 +66562TIP3 OH211292 2.192 6.249 9.717 0.1421 -0.0955 0.0450 +66562TIP3 H111293 2.187 6.161 9.679 -2.1746 -0.4836 1.0831 +66562TIP3 H211294 2.148 6.241 9.802 0.5106 1.9182 0.4842 +66563TIP3 OH211295 3.975 1.004 14.397 -0.2547 -0.1667 -0.3125 +66563TIP3 H111296 3.888 0.978 14.367 -0.1896 -1.9647 0.8738 +66563TIP3 H211297 3.969 1.098 14.414 -1.5684 -0.0215 -1.4861 +66564TIP3 OH211298 7.241 1.916 14.417 -0.1038 0.1137 0.6214 +66564TIP3 H111299 7.174 1.983 14.428 0.5176 0.9304 -0.4156 +66564TIP3 H211300 7.323 1.962 14.435 0.4485 0.0049 -1.4519 +66565TIP3 OH211301 0.132 4.776 13.062 -0.3413 0.8937 -0.2533 +66565TIP3 H111302 0.217 4.812 13.040 2.0827 -2.2926 2.7040 +66565TIP3 H211303 0.086 4.847 13.107 0.8496 2.5488 -1.5378 +66566TIP3 OH211304 6.601 2.690 11.161 -0.3530 0.0228 -0.1739 +66566TIP3 H111305 6.656 2.622 11.123 -0.5227 0.5005 -1.3013 +66566TIP3 H211306 6.625 2.690 11.254 0.9502 -0.3386 -0.4838 +66567TIP3 OH211307 8.914 11.466 14.403 0.1513 -0.0527 -0.1234 +66567TIP3 H111308 8.844 11.424 14.454 0.2900 -0.3123 -0.1459 +66567TIP3 H211309 8.883 11.463 14.313 0.6158 -1.0380 -0.2615 +66568TIP3 OH211310 0.395 0.363 13.848 -0.4070 0.1661 -0.1089 +66568TIP3 H111311 0.384 0.283 13.899 0.6617 -1.9291 -2.8881 +66568TIP3 H211312 0.441 0.423 13.907 -0.0267 -1.7501 1.6561 +66569TIP3 OH211313 1.888 2.026 12.416 -0.1703 -0.1792 0.3423 +66569TIP3 H111314 1.948 1.968 12.368 0.8565 0.7738 0.4220 +66569TIP3 H211315 1.849 1.971 12.483 -2.2236 -1.7686 -1.9864 +66570TIP3 OH211316 10.570 8.998 9.012 0.2590 0.5204 -0.6164 +66570TIP3 H111317 10.650 8.979 8.962 1.7801 1.6082 1.2600 +66570TIP3 H211318 10.569 9.094 9.021 0.2467 0.3691 1.6441 +66571TIP3 OH211319 5.094 1.540 14.746 -0.0330 -0.2516 -0.0970 +66571TIP3 H111320 5.094 1.628 14.708 0.6416 0.4140 1.3644 +66571TIP3 H211321 5.004 1.509 14.736 -1.0758 1.7859 1.9219 +66572TIP3 OH211322 1.936 4.632 7.720 0.0850 -0.0093 0.0155 +66572TIP3 H111323 1.851 4.602 7.754 -0.0603 -0.3463 -0.6408 +66572TIP3 H211324 1.981 4.552 7.695 1.3737 -0.0053 2.0996 +66573TIP3 OH211325 4.354 1.953 9.324 0.1166 0.6001 -0.2441 +66573TIP3 H111326 4.434 1.904 9.302 -0.9853 -1.1336 -0.5190 +66573TIP3 H211327 4.354 1.957 9.419 0.1078 -0.1371 -0.2100 +66574TIP3 OH211328 10.040 8.202 8.506 -0.1593 0.1360 0.1421 +66574TIP3 H111329 10.070 8.232 8.420 0.9703 1.7172 1.0288 +66574TIP3 H211330 10.039 8.282 8.560 0.3121 -0.9942 1.9089 +66575TIP3 OH211331 5.480 1.259 16.196 -0.6167 -0.3262 0.0996 +66575TIP3 H111332 5.474 1.289 16.286 0.7594 0.2483 0.0174 +66575TIP3 H211333 5.407 1.301 16.151 0.4533 1.8555 0.2900 +66576TIP3 OH211334 1.787 6.260 9.236 0.1425 0.2839 0.2174 +66576TIP3 H111335 1.819 6.203 9.306 -0.7163 0.5250 0.8235 +66576TIP3 H211336 1.829 6.226 9.157 -0.6021 -1.4255 0.5019 +66577TIP3 OH211337 4.991 3.694 12.426 -0.0422 -0.3478 -0.1352 +66577TIP3 H111338 5.081 3.693 12.459 0.1180 0.0082 -0.5410 +66577TIP3 H211339 4.989 3.624 12.361 -0.0122 -0.2638 -0.2278 +66578TIP3 OH211340 11.428 2.778 9.652 -0.1967 0.4523 0.0903 +66578TIP3 H111341 11.399 2.869 9.650 -1.2272 0.2141 1.8110 +66578TIP3 H211342 11.401 2.746 9.738 2.5056 -0.7211 0.6089 +66579TIP3 OH211343 7.350 3.164 9.162 -0.6687 0.0713 0.3001 +66579TIP3 H111344 7.270 3.131 9.121 0.0942 -1.2213 -0.1860 +66579TIP3 H211345 7.334 3.159 9.256 -0.4910 -1.9866 0.2592 +66580TIP3 OH211346 3.103 0.835 11.910 -0.1314 -0.2152 0.2812 +66580TIP3 H111347 3.058 0.765 11.956 -0.5592 -0.9177 -1.1569 +66580TIP3 H211348 3.034 0.883 11.865 0.3047 0.2149 0.0585 +66581TIP3 OH211349 11.020 0.052 14.335 0.5535 0.2455 -0.3823 +66581TIP3 H111350 11.006 0.131 14.283 -0.6232 0.3562 0.0685 +66581TIP3 H211351 10.972 -0.017 14.289 1.2043 -0.1274 -0.5313 +66582TIP3 OH211352 3.928 1.840 13.424 -0.2667 -0.1293 0.2103 +66582TIP3 H111353 4.002 1.796 13.466 0.0817 -0.2109 -0.4744 +66582TIP3 H211354 3.934 1.814 13.332 -2.0571 -1.3980 0.4089 +66583TIP3 OH211355 5.561 7.934 11.020 0.3197 0.3620 0.4157 +66583TIP3 H111356 5.535 7.880 11.094 0.0274 -0.2454 -0.1200 +66583TIP3 H211357 5.587 7.872 10.952 -1.9998 0.7543 -0.9615 +66584TIP3 OH211358 2.512 0.339 12.229 -0.2262 0.2621 -0.1126 +66584TIP3 H111359 2.421 0.312 12.222 0.1633 -0.9225 -0.9042 +66584TIP3 H211360 2.529 0.342 12.324 -1.0901 0.5543 0.0402 +66585TIP3 OH211361 9.206 8.506 12.187 -0.1514 -0.2935 -0.1192 +66585TIP3 H111362 9.122 8.549 12.202 -0.2945 -0.8103 0.6481 +66585TIP3 H211363 9.271 8.564 12.225 -0.4572 -1.3108 2.1481 +66586TIP3 OH211364 4.972 7.795 14.601 -0.6622 -0.0581 -0.0097 +66586TIP3 H111365 5.054 7.834 14.629 0.1183 -0.9564 -0.9742 +66586TIP3 H211366 4.958 7.826 14.512 -0.6119 -1.0403 -0.3768 +66587TIP3 OH211367 10.837 6.979 14.292 0.2575 -0.5393 -0.3209 +66587TIP3 H111368 10.822 6.992 14.198 -1.4039 -0.7639 -0.1070 +66587TIP3 H211369 10.760 7.017 14.334 1.9004 1.4380 1.1104 +66588TIP3 OH211370 5.023 2.620 15.486 0.2652 -0.8881 0.3970 +66588TIP3 H111371 4.936 2.656 15.467 0.9597 0.6101 -0.1300 +66588TIP3 H211372 5.040 2.559 15.415 -0.3468 -1.2157 0.5178 +66589TIP3 OH211373 6.166 5.983 12.523 -0.0625 -0.0105 0.1744 +66589TIP3 H111374 6.163 6.078 12.523 0.6741 0.0918 -2.3782 +66589TIP3 H211375 6.260 5.962 12.528 -0.0587 -0.4970 -1.4379 +66590TIP3 OH211376 9.990 4.225 7.895 -0.7040 0.1663 0.3004 +66590TIP3 H111377 10.076 4.190 7.875 -0.4500 0.1595 1.3606 +66590TIP3 H211378 9.991 4.313 7.857 -0.5080 -0.1014 -0.3329 +66591TIP3 OH211379 3.008 7.756 11.341 -0.3103 0.0256 0.3249 +66591TIP3 H111380 3.007 7.663 11.364 0.9604 -0.1389 -0.2087 +66591TIP3 H211381 2.960 7.762 11.259 2.4195 -0.7216 -1.4424 +66592TIP3 OH211382 9.459 2.558 15.827 0.2316 0.0219 0.3485 +66592TIP3 H111383 9.425 2.482 15.779 -0.9608 -0.2054 1.5002 +66592TIP3 H211384 9.414 2.633 15.788 1.0234 0.1125 -0.4366 +66593TIP3 OH211385 7.045 2.419 13.639 0.5096 -0.2092 -0.2717 +66593TIP3 H111386 7.036 2.431 13.734 -0.5582 1.0430 -0.5041 +66593TIP3 H211387 7.124 2.469 13.617 -0.7230 1.7942 -0.3893 +66594TIP3 OH211388 3.412 9.471 14.216 -0.0977 -0.0966 -0.3006 +66594TIP3 H111389 3.412 9.480 14.311 1.0100 0.7157 -0.3521 +66594TIP3 H211390 3.321 9.453 14.194 -0.2504 -0.9917 0.9635 +66595TIP3 OH211391 9.382 3.528 9.979 0.6282 -0.5643 0.0695 +66595TIP3 H111392 9.392 3.621 10.000 0.9852 -0.6681 0.3582 +66595TIP3 H211393 9.373 3.485 10.063 3.1111 -1.1136 0.1125 +66596TIP3 OH211394 9.466 0.247 10.029 0.2889 -0.1460 -0.1188 +66596TIP3 H111395 9.422 0.273 10.110 1.1354 1.8767 -0.2478 +66596TIP3 H211396 9.483 0.153 10.040 -0.0263 -0.0182 1.8468 +66597TIP3 OH211397 3.815 4.897 13.240 -0.1387 -0.3562 0.2941 +66597TIP3 H111398 3.892 4.911 13.295 0.7650 1.3453 -1.2906 +66597TIP3 H211399 3.777 4.984 13.231 -2.0368 -1.1085 0.6821 +66598TIP3 OH211400 4.163 0.325 10.173 0.0119 0.5676 0.1822 +66598TIP3 H111401 4.203 0.314 10.087 -0.4964 0.9375 -0.1166 +66598TIP3 H211402 4.069 0.327 10.155 -0.1627 -0.4853 0.8827 +66599TIP3 OH211403 8.517 4.167 8.414 -0.2379 0.0909 0.2674 +66599TIP3 H111404 8.507 4.232 8.344 -0.1350 0.1843 0.3393 +66599TIP3 H211405 8.584 4.204 8.472 -0.3227 0.0130 0.4155 +66600TIP3 OH211406 8.352 4.455 10.929 0.2629 -0.1049 -0.4711 +66600TIP3 H111407 8.442 4.458 10.894 0.4103 -0.3847 -0.1218 +66600TIP3 H211408 8.302 4.512 10.871 0.9849 1.3183 0.2301 +66601TIP3 OH211409 0.521 6.401 8.477 0.5131 -0.1295 0.1578 +66601TIP3 H111410 0.484 6.366 8.559 0.0885 0.1744 0.0987 +66601TIP3 H211411 0.593 6.457 8.505 -0.2246 0.7307 0.3895 +66602TIP3 OH211412 5.893 7.289 7.803 0.0489 0.1948 -0.2759 +66602TIP3 H111413 5.921 7.294 7.712 -0.9145 -2.4819 -0.8110 +66602TIP3 H211414 5.927 7.205 7.834 -2.3168 -0.4625 0.7926 +66603TIP3 OH211415 11.287 1.650 12.375 0.1698 -0.2976 0.3512 +66603TIP3 H111416 11.306 1.622 12.286 0.3344 0.1100 0.2592 +66603TIP3 H211417 11.305 1.572 12.429 1.2749 -0.1824 0.1752 +66604TIP3 OH211418 9.347 8.346 11.976 -0.1672 -0.5721 -0.8450 +66604TIP3 H111419 9.343 8.373 11.885 -1.8746 -1.6768 -1.1540 +66604TIP3 H211420 9.281 8.400 12.020 -0.8166 -1.4539 -0.7050 +66605TIP3 OH211421 10.432 5.017 13.455 -0.3580 -0.0357 0.3432 +66605TIP3 H111422 10.500 5.043 13.393 -0.2972 -1.1133 -0.0563 +66605TIP3 H211423 10.429 4.922 13.449 -1.0440 -0.0833 1.2726 +66606TIP3 OH211424 7.489 0.753 16.179 0.3581 0.4220 -0.2444 +66606TIP3 H111425 7.432 0.768 16.254 0.7950 -0.0797 0.1936 +66606TIP3 H211426 7.536 0.672 16.200 0.7023 0.4403 -0.9204 +66607TIP3 OH211427 8.462 10.946 10.694 0.0864 -0.4408 0.1053 +66607TIP3 H111428 8.405 11.021 10.679 -0.5200 -0.7617 0.7445 +66607TIP3 H211429 8.542 10.966 10.646 -0.2757 0.3673 -0.1667 +66608TIP3 OH211430 8.040 1.880 9.357 -0.0868 0.6841 0.2312 +66608TIP3 H111431 7.987 1.807 9.389 0.5428 1.1976 2.6221 +66608TIP3 H211432 8.126 1.841 9.340 0.4448 0.9163 2.1454 +66609TIP3 OH211433 9.552 7.960 12.189 -0.5547 -0.4030 0.4199 +66609TIP3 H111434 9.584 7.880 12.148 1.1716 0.1829 0.5642 +66609TIP3 H211435 9.561 8.027 12.122 0.2260 0.1230 1.0296 +66610TIP3 OH211436 1.823 1.073 14.913 -0.2365 0.1342 -0.0019 +66610TIP3 H111437 1.793 1.111 14.831 0.9741 1.9860 0.3650 +66610TIP3 H211438 1.746 1.075 14.970 -0.0107 3.1092 0.3334 +66611TIP3 OH211439 8.274 4.801 10.341 -0.2116 -0.1104 0.0419 +66611TIP3 H111440 8.248 4.828 10.429 0.4489 -1.2669 0.6161 +66611TIP3 H211441 8.254 4.707 10.337 3.1598 -0.9724 0.3324 +66612TIP3 OH211442 7.574 10.026 11.337 0.4750 -0.1709 0.2671 +66612TIP3 H111443 7.571 9.948 11.282 -0.2628 -0.8002 1.1745 +66612TIP3 H211444 7.590 9.993 11.425 -3.2080 0.3138 1.2896 +66613TIP3 OH211445 0.854 3.221 9.008 -0.0500 -0.0239 -0.6064 +66613TIP3 H111446 0.909 3.280 9.059 0.1232 0.0945 -0.9241 +66613TIP3 H211447 0.770 3.221 9.053 0.4181 -0.7543 0.2906 +66614TIP3 OH211448 8.016 1.802 10.477 -0.0617 -0.2524 -0.1658 +66614TIP3 H111449 8.105 1.788 10.445 0.5004 1.3089 0.5806 +66614TIP3 H211450 8.027 1.827 10.569 -1.3435 -0.8643 0.1807 +66615TIP3 OH211451 8.394 7.183 11.649 -0.2756 0.2995 -0.1998 +66615TIP3 H111452 8.464 7.225 11.699 0.0147 0.9553 -1.1217 +66615TIP3 H211453 8.352 7.255 11.602 0.3465 -0.4182 -1.9478 +66616TIP3 OH211454 3.280 5.062 13.338 -0.1160 -0.2969 -0.0894 +66616TIP3 H111455 3.198 5.102 13.309 -1.8619 -1.9346 2.1773 +66616TIP3 H211456 3.336 5.135 13.363 -0.8856 0.8583 -1.5994 +66617TIP3 OH211457 8.029 0.417 10.325 0.7592 -0.2150 -0.0389 +66617TIP3 H111458 7.989 0.339 10.365 0.2737 -1.0161 -1.9618 +66617TIP3 H211459 8.123 0.402 10.332 0.7509 0.5190 2.3310 +66618TIP3 OH211460 2.439 9.323 8.873 0.1542 0.8620 0.0046 +66618TIP3 H111461 2.502 9.305 8.803 -1.2986 -0.1185 -1.1179 +66618TIP3 H211462 2.457 9.413 8.900 -0.0250 1.7101 -2.4940 +66619TIP3 OH211463 9.364 5.522 13.042 -0.0398 0.5253 0.4831 +66619TIP3 H111464 9.337 5.592 13.102 -0.9049 1.1928 -0.6467 +66619TIP3 H211465 9.287 5.506 12.988 0.8007 0.1231 -0.6292 +66620TIP3 OH211466 6.001 6.918 10.728 -0.1271 0.1925 0.3124 +66620TIP3 H111467 5.943 6.900 10.802 1.7543 0.5654 1.9650 +66620TIP3 H211468 6.087 6.929 10.768 0.5201 3.2910 -1.5784 +66621TIP3 OH211469 9.898 5.786 7.707 0.1400 -0.0654 0.2959 +66621TIP3 H111470 9.882 5.782 7.612 -2.1804 -1.8807 0.6496 +66621TIP3 H211471 9.946 5.867 7.720 2.6721 -0.9006 -2.6849 +66622TIP3 OH211472 6.215 11.619 15.195 0.4658 -0.3476 -0.2574 +66622TIP3 H111473 6.129 11.623 15.153 0.4644 0.2275 -0.2047 +66622TIP3 H211474 6.237 11.526 15.195 -1.1639 -0.8163 1.7886 +66623TIP3 OH211475 4.470 9.165 12.967 -0.1005 -0.2793 0.2133 +66623TIP3 H111476 4.513 9.080 12.974 -1.1829 -0.7822 0.9828 +66623TIP3 H211477 4.531 9.226 13.007 0.1260 -0.8982 0.8287 +66624TIP3 OH211478 4.858 6.906 9.351 0.7076 0.6090 -0.3639 +66624TIP3 H111479 4.885 6.986 9.306 1.9167 -0.3033 -1.3255 +66624TIP3 H211480 4.781 6.877 9.302 -0.8579 2.0827 1.0820 +66625TIP3 OH211481 4.703 5.937 7.926 0.0251 0.2322 -0.2641 +66625TIP3 H111482 4.676 5.997 7.997 -1.0527 1.4981 -1.6717 +66625TIP3 H211483 4.708 5.851 7.968 0.1110 1.0521 1.4960 +66626TIP3 OH211484 10.586 8.414 8.192 0.1756 0.1688 0.5122 +66626TIP3 H111485 10.612 8.474 8.123 -1.0469 2.2124 1.7257 +66626TIP3 H211486 10.551 8.338 8.146 2.5207 -0.0314 -1.0688 +66627TIP3 OH211487 10.471 11.483 13.946 0.1734 -0.1368 0.2733 +66627TIP3 H111488 10.463 11.405 13.891 -0.3956 -2.8674 3.8558 +66627TIP3 H211489 10.519 11.545 13.892 2.5082 -3.6587 -2.1829 +66628TIP3 OH211490 1.766 8.928 7.262 0.0081 0.2287 0.0785 +66628TIP3 H111491 1.802 8.843 7.287 1.9338 1.0594 0.3310 +66628TIP3 H211492 1.792 8.987 7.332 -0.4011 1.2376 -0.5886 +66629TIP3 OH211493 3.942 4.665 13.735 0.8275 0.2058 -0.3869 +66629TIP3 H111494 3.847 4.652 13.728 0.6438 2.1381 -3.0396 +66629TIP3 H211495 3.952 4.759 13.742 2.5823 0.0689 -0.7881 +66630TIP3 OH211496 1.341 7.199 14.612 0.0083 0.0353 0.0211 +66630TIP3 H111497 1.280 7.145 14.562 -1.0603 -0.5948 1.8904 +66630TIP3 H211498 1.290 7.277 14.634 0.4818 0.3349 0.0712 +66631TIP3 OH211499 8.467 6.535 15.332 0.0889 0.3219 0.6019 +66631TIP3 H111500 8.552 6.551 15.291 0.7406 -3.5628 -0.0066 +66631TIP3 H211501 8.484 6.539 15.426 1.1869 -1.0503 0.4943 +66632TIP3 OH211502 1.992 5.759 9.359 0.2388 0.2534 -0.9314 +66632TIP3 H111503 2.013 5.717 9.442 -0.7978 -1.1387 -1.3342 +66632TIP3 H211504 2.077 5.768 9.315 0.6515 -0.1433 -0.2434 +66633TIP3 OH211505 10.611 0.400 13.438 0.0648 -0.5168 -0.2920 +66633TIP3 H111506 10.670 0.458 13.390 -0.5276 0.5768 0.2422 +66633TIP3 H211507 10.647 0.396 13.526 -0.2505 -0.4268 -0.1555 +66634TIP3 OH211508 1.605 5.547 9.700 -1.1385 0.5420 0.2699 +66634TIP3 H111509 1.633 5.563 9.610 -0.6694 1.8496 0.6367 +66634TIP3 H211510 1.512 5.571 9.700 -1.3678 -0.2891 -0.0549 +66635TIP3 OH211511 1.157 1.171 14.377 0.0471 0.4883 -0.3108 +66635TIP3 H111512 1.233 1.225 14.358 1.0756 -0.4427 0.9302 +66635TIP3 H211513 1.082 1.230 14.369 0.9591 1.5982 -0.8594 +66636TIP3 OH211514 5.086 8.902 13.226 0.4317 0.2713 0.2110 +66636TIP3 H111515 5.075 8.994 13.250 -0.5166 -0.2860 2.0369 +66636TIP3 H211516 5.178 8.883 13.244 0.5178 0.7247 0.2626 +66637TIP3 OH211517 3.212 11.532 11.857 -0.5487 0.0382 0.1970 +66637TIP3 H111518 3.154 11.462 11.829 -2.3738 0.8219 1.8589 +66637TIP3 H211519 3.289 11.523 11.800 -0.8933 -2.9815 0.0491 +66638TIP3 OH211520 1.923 4.981 9.014 0.0840 0.8633 0.1264 +66638TIP3 H111521 2.009 4.941 8.998 0.1272 0.7472 0.6518 +66638TIP3 H211522 1.891 4.938 9.093 -0.0986 1.4945 0.4007 +66639TIP3 OH211523 8.181 2.659 11.823 -0.2519 -0.2652 -0.2640 +66639TIP3 H111524 8.195 2.628 11.734 2.2380 -1.6923 0.5327 +66639TIP3 H211525 8.210 2.750 11.822 -0.8202 -0.0902 -1.0453 +66640TIP3 OH211526 0.307 2.132 9.391 -0.5505 -0.0338 0.0184 +66640TIP3 H111527 0.252 2.078 9.447 1.2397 -0.3441 1.5492 +66640TIP3 H211528 0.306 2.088 9.306 -0.6933 -1.3796 0.7031 +66641TIP3 OH211529 11.600 5.626 13.696 0.1333 -0.5948 -0.3822 +66641TIP3 H111530 11.507 5.635 13.677 -0.2984 0.6365 1.9659 +66641TIP3 H211531 11.615 5.682 13.772 3.0641 0.2356 -1.4145 +66642TIP3 OH211532 4.519 10.847 13.624 0.2128 0.0062 -0.3493 +66642TIP3 H111533 4.612 10.857 13.603 0.3200 1.0963 0.5154 +66642TIP3 H211534 4.493 10.766 13.582 1.3838 0.0539 -1.2066 +66643TIP3 OH211535 7.913 4.216 9.069 -0.2397 0.3618 0.1022 +66643TIP3 H111536 7.982 4.170 9.115 0.4735 0.0355 -1.2349 +66643TIP3 H211537 7.848 4.148 9.049 -0.0271 0.2792 -0.3189 +66644TIP3 OH211538 5.612 8.771 15.012 -0.1934 0.0632 -0.4233 +66644TIP3 H111539 5.518 8.786 15.010 -0.1616 0.1684 -1.5204 +66644TIP3 H211540 5.631 8.724 14.931 0.4136 -1.7510 0.7138 +66645TIP3 OH211541 0.111 10.259 2.561 0.7649 -0.2314 -0.2623 +66645TIP3 H111542 0.084 10.170 2.584 -0.8527 0.1872 -0.3928 +66645TIP3 H211543 0.121 10.257 2.466 -0.9781 0.1101 -0.4888 +66646TIP3 OH211544 0.499 7.809 12.762 1.3766 0.0468 0.2255 +66646TIP3 H111545 0.546 7.796 12.844 0.3617 1.9608 1.1762 +66646TIP3 H211546 0.422 7.752 12.769 0.7835 0.9209 1.0692 +66647TIP3 OH211547 1.790 6.567 11.294 -0.3143 -0.4943 0.1332 +66647TIP3 H111548 1.854 6.520 11.347 0.6429 -0.1653 -0.6872 +66647TIP3 H211549 1.800 6.530 11.206 -0.2256 0.5279 -0.3137 +66648TIP3 OH211550 6.796 9.633 12.871 -0.1465 0.3448 0.3754 +66648TIP3 H111551 6.738 9.625 12.795 -0.7461 -0.3038 0.8977 +66648TIP3 H211552 6.844 9.550 12.874 0.3363 0.6168 0.3401 +66649TIP3 OH211553 10.976 6.978 6.964 -0.9570 0.3190 0.2972 +66649TIP3 H111554 10.886 7.000 6.940 -1.0865 -0.5928 -0.1061 +66649TIP3 H211555 10.986 6.887 6.937 -0.1257 0.2026 0.9599 +66650TIP3 OH211556 9.931 5.997 11.232 0.2341 0.1237 -0.3449 +66650TIP3 H111557 9.915 5.969 11.142 1.3581 0.9256 -0.8287 +66650TIP3 H211558 9.991 5.930 11.267 0.8148 0.4877 -0.6265 +66651TIP3 OH211559 5.553 4.133 8.602 -0.1671 -0.5692 0.1039 +66651TIP3 H111560 5.491 4.163 8.667 -4.8677 -0.6415 -3.7974 +66651TIP3 H211561 5.595 4.213 8.570 -1.7695 0.1385 -0.3080 +66652TIP3 OH211562 4.964 4.531 13.222 0.0396 0.1176 -0.1335 +66652TIP3 H111563 5.018 4.532 13.301 -1.0360 -0.1422 0.6178 +66652TIP3 H211564 5.023 4.562 13.153 0.9290 0.5814 0.8073 +66653TIP3 OH211565 6.854 4.603 9.313 -0.8425 0.2325 -0.2216 +66653TIP3 H111566 6.820 4.628 9.400 -0.6673 2.1745 -0.6575 +66653TIP3 H211567 6.789 4.542 9.279 -0.4737 -1.2659 1.6038 +66654TIP3 OH211568 3.583 5.466 12.146 -0.5554 0.2998 0.0631 +66654TIP3 H111569 3.629 5.384 12.125 0.1032 0.3015 1.4111 +66654TIP3 H211570 3.630 5.533 12.096 -0.3910 0.0062 -0.1823 +66655TIP3 OH211571 1.534 7.216 14.363 -0.0675 0.4713 -0.0464 +66655TIP3 H111572 1.498 7.232 14.451 -0.7070 0.8471 -0.3642 +66655TIP3 H211573 1.457 7.220 14.305 0.2579 -0.3675 -0.5538 +66656TIP3 OH211574 10.720 8.386 11.173 -0.1419 0.0430 -0.1277 +66656TIP3 H111575 10.642 8.355 11.126 -0.5960 -0.0320 0.6632 +66656TIP3 H211576 10.791 8.376 11.110 -0.8062 0.3005 -0.9294 +66657TIP3 OH211577 9.034 2.896 10.738 -0.6412 -0.1844 0.4988 +66657TIP3 H111578 8.971 2.926 10.673 -0.9776 -1.7291 0.0641 +66657TIP3 H211579 9.090 2.972 10.753 -1.6687 0.7631 -0.2293 +66658TIP3 OH211580 8.781 5.339 12.785 -0.6260 -0.1891 0.0015 +66658TIP3 H111581 8.844 5.410 12.797 0.2556 -0.9866 0.2507 +66658TIP3 H211582 8.777 5.296 12.870 0.5165 -1.7397 -0.6631 +66659TIP3 OH211583 9.171 1.176 15.067 -0.1422 0.2303 0.1948 +66659TIP3 H111584 9.161 1.265 15.033 0.1830 -0.2243 -1.1660 +66659TIP3 H211585 9.266 1.163 15.071 -0.1771 0.1609 1.0373 +66660TIP3 OH211586 3.479 6.078 12.205 -0.8516 0.3732 0.3755 +66660TIP3 H111587 3.421 6.010 12.239 0.8336 -0.2392 2.2474 +66660TIP3 H211588 3.432 6.160 12.221 -1.8840 -0.1946 0.3271 +66661TIP3 OH211589 8.082 2.930 9.980 0.5033 -0.8296 -0.9411 +66661TIP3 H111590 8.030 2.960 10.054 1.0554 -0.3652 -0.7365 +66661TIP3 H211591 8.071 2.999 9.914 0.9227 -0.6912 -0.8654 +66662TIP3 OH211592 1.956 0.891 12.166 0.3519 0.0885 0.0029 +66662TIP3 H111593 1.999 0.836 12.231 -0.7165 1.2057 1.7385 +66662TIP3 H211594 1.925 0.830 12.099 0.1599 -1.2740 1.2941 +66663TIP3 OH211595 4.286 3.970 11.344 0.0005 0.1248 -0.6432 +66663TIP3 H111596 4.327 4.040 11.294 2.1492 -0.9163 -0.4483 +66663TIP3 H211597 4.325 3.977 11.432 2.7541 -3.1162 -1.4011 +66664TIP3 OH211598 10.299 4.260 9.482 -0.2125 0.0012 -0.0056 +66664TIP3 H111599 10.239 4.246 9.408 2.0143 -0.5960 -1.8198 +66664TIP3 H211600 10.324 4.171 9.509 0.1470 0.2357 0.4436 +66665TIP3 OH211601 11.096 7.156 7.906 0.2579 -0.9135 -0.2193 +66665TIP3 H111602 11.190 7.168 7.914 -0.0949 2.7499 0.1652 +66665TIP3 H211603 11.076 7.174 7.814 -0.2389 0.6986 0.1664 +66666TIP3 OH211604 3.120 2.183 8.777 0.2136 0.5812 0.1797 +66666TIP3 H111605 3.212 2.170 8.751 0.3746 0.7210 0.6704 +66666TIP3 H211606 3.111 2.133 8.858 -0.0622 0.8071 0.2901 +66667TIP3 OH211607 9.009 2.258 10.628 0.0843 -0.4837 -0.1830 +66667TIP3 H111608 8.926 2.296 10.598 0.5008 1.9618 1.4362 +66667TIP3 H211609 9.076 2.304 10.578 0.5593 -0.1653 0.7169 +66668TIP3 OH211610 1.500 11.387 12.163 0.3468 0.2035 0.1376 +66668TIP3 H111611 1.520 11.479 12.182 1.0222 -0.0325 0.5846 +66668TIP3 H211612 1.422 11.368 12.216 -0.2840 0.7408 -0.5748 +66669TIP3 OH211613 10.004 0.860 11.887 0.2869 -0.7730 -0.1278 +66669TIP3 H111614 9.954 0.933 11.849 -0.5014 -0.1687 1.8846 +66669TIP3 H211615 10.093 0.873 11.855 -0.0010 0.6272 -0.4610 +66670TIP3 OH211616 9.447 2.694 12.624 0.2737 0.8190 0.2499 +66670TIP3 H111617 9.376 2.696 12.560 -0.1049 -1.0614 0.5558 +66670TIP3 H211618 9.456 2.601 12.647 1.0351 1.3388 2.2158 +66671TIP3 OH211619 11.280 0.770 9.739 -0.2735 -0.2191 0.3908 +66671TIP3 H111620 11.290 0.682 9.775 0.6451 0.3370 1.5620 +66671TIP3 H211621 11.246 0.822 9.811 -1.2600 0.3031 -0.4253 +66672TIP3 OH211622 0.730 8.460 13.366 0.2251 0.2575 0.4690 +66672TIP3 H111623 0.782 8.453 13.286 -1.3483 0.3312 -0.6164 +66672TIP3 H211624 0.643 8.429 13.340 -0.2469 0.0020 2.2446 +66673TIP3 OH211625 8.040 8.348 16.229 0.3717 -0.5457 -0.2669 +66673TIP3 H111626 7.967 8.300 16.190 0.4491 -0.8841 -0.0010 +66673TIP3 H211627 8.040 8.319 16.321 0.5988 -0.2551 -0.1778 +66674TIP3 OH211628 1.729 10.953 7.597 0.6371 -0.3690 0.1086 +66674TIP3 H111629 1.740 11.013 7.670 0.8806 -0.6325 0.2885 +66674TIP3 H211630 1.655 10.989 7.548 0.8730 0.1565 0.1315 +66675TIP3 OH211631 9.545 5.754 10.302 0.2904 0.0533 -0.0588 +66675TIP3 H111632 9.561 5.841 10.338 -0.2528 0.1573 -0.0695 +66675TIP3 H211633 9.630 5.710 10.308 0.6423 0.6849 -0.3388 +66676TIP3 OH211634 3.159 5.652 13.520 0.5817 0.3685 0.4321 +66676TIP3 H111635 3.130 5.649 13.428 -1.0280 0.0003 0.9128 +66676TIP3 H211636 3.121 5.734 13.553 -0.2794 -0.3208 1.1911 +66677TIP3 OH211637 6.947 2.071 10.018 -0.6608 0.4069 0.3183 +66677TIP3 H111638 6.865 2.025 10.032 -1.1624 1.9196 3.1931 +66677TIP3 H211639 6.922 2.157 9.985 -0.1030 0.3042 -0.3973 +66678TIP3 OH211640 2.314 5.353 10.020 0.5881 0.7484 -0.0880 +66678TIP3 H111641 2.334 5.370 9.928 0.2628 0.1181 -0.2750 +66678TIP3 H211642 2.223 5.325 10.020 0.4184 1.2827 0.4946 +66679TIP3 OH211643 5.965 7.168 12.013 -0.1448 -0.3801 0.5448 +66679TIP3 H111644 5.949 7.078 12.040 -0.4258 -0.0891 1.3993 +66679TIP3 H211645 5.887 7.216 12.041 -1.5718 -0.4129 -2.9072 +66680TIP3 OH211646 1.766 2.805 15.209 -0.1205 -0.4621 -0.4349 +66680TIP3 H111647 1.761 2.727 15.264 -0.2034 0.9148 1.6027 +66680TIP3 H211648 1.841 2.788 15.152 -0.8170 -2.4807 -0.8327 +66681TIP3 OH211649 8.110 1.732 12.125 -0.2244 -0.0826 -0.0119 +66681TIP3 H111650 8.021 1.696 12.132 -0.2671 0.0884 0.3880 +66681TIP3 H211651 8.104 1.818 12.169 0.6719 -1.0440 2.1444 +66682TIP3 OH211652 11.281 7.469 13.582 0.4413 -0.4537 -0.4784 +66682TIP3 H111653 11.263 7.496 13.492 -0.1665 0.3385 -0.1279 +66682TIP3 H211654 11.348 7.530 13.611 0.6615 -0.7324 -0.3926 +66683TIP3 OH211655 4.443 0.250 11.981 0.5445 0.2534 0.4391 +66683TIP3 H111656 4.475 0.217 12.065 -0.6274 -1.3846 0.2911 +66683TIP3 H211657 4.348 0.240 11.987 0.5079 -0.9801 -1.4793 +66684TIP3 OH211658 9.141 4.618 10.664 0.2140 0.0949 -0.2202 +66684TIP3 H111659 9.079 4.633 10.592 -1.3061 0.4297 1.1123 +66684TIP3 H211660 9.213 4.569 10.623 0.2417 1.7668 -2.3385 +66685TIP3 OH211661 0.616 4.849 12.797 0.2776 0.1058 0.2166 +66685TIP3 H111662 0.557 4.846 12.722 0.2413 -3.1813 0.2504 +66685TIP3 H211663 0.587 4.926 12.847 -1.2577 0.9689 -1.8507 +66686TIP3 OH211664 3.504 8.271 14.113 0.1438 0.1611 0.1458 +66686TIP3 H111665 3.591 8.259 14.075 0.1232 1.3170 -0.3187 +66686TIP3 H211666 3.520 8.276 14.207 0.4535 -0.6106 0.1430 +66687TIP3 OH211667 11.375 10.753 12.341 0.1834 0.0440 0.2115 +66687TIP3 H111668 11.386 10.834 12.391 -0.6534 -1.0016 2.2357 +66687TIP3 H211669 11.301 10.770 12.284 1.0236 1.2118 -0.5783 +66688TIP3 OH211670 10.079 4.680 8.291 -0.2673 0.0810 0.2425 +66688TIP3 H111671 10.062 4.649 8.380 -1.0145 -0.4029 -0.0533 +66688TIP3 H211672 10.108 4.770 8.302 -0.4549 0.0614 0.9728 +66689TIP3 OH211673 5.719 11.431 15.910 0.3104 -0.0386 -0.2716 +66689TIP3 H111674 5.728 11.387 15.995 -0.8755 -0.3215 -0.2847 +66689TIP3 H211675 5.625 11.430 15.892 0.7219 -2.1557 -2.7558 +66690TIP3 OH211676 7.295 7.235 12.632 0.1231 0.4372 0.4516 +66690TIP3 H111677 7.287 7.139 12.635 0.4092 0.4042 0.2715 +66690TIP3 H211678 7.206 7.267 12.641 -0.0632 0.1308 -0.2099 +66691TIP3 OH211679 6.706 3.769 9.660 0.1823 -0.4136 -0.2220 +66691TIP3 H111680 6.673 3.721 9.737 -0.8732 0.5309 -0.0556 +66691TIP3 H211681 6.761 3.705 9.614 -0.0247 -1.3292 0.7483 +66692TIP3 OH211682 3.990 5.793 13.530 -0.0919 0.1897 0.4071 +66692TIP3 H111683 3.953 5.706 13.516 0.3440 -0.1771 1.4285 +66692TIP3 H211684 3.923 5.853 13.497 -1.8628 -0.4404 2.5937 +66693TIP3 OH211685 9.402 5.990 11.658 0.1301 -0.5204 -0.1286 +66693TIP3 H111686 9.440 5.926 11.597 -0.2491 -0.1561 -0.7658 +66693TIP3 H211687 9.345 6.044 11.603 -0.0412 -0.0326 0.5161 +66694TIP3 OH211688 6.197 7.591 14.221 -0.8683 -0.6992 -0.2565 +66694TIP3 H111689 6.141 7.668 14.235 2.2887 1.8365 -0.2219 +66694TIP3 H211690 6.246 7.583 14.303 2.5291 0.6955 -1.9455 +66695TIP3 OH211691 7.823 3.218 10.587 -0.0358 0.4924 -0.4560 +66695TIP3 H111692 7.860 3.131 10.603 0.2595 0.8154 0.7500 +66695TIP3 H211693 7.890 3.278 10.620 -0.6641 1.1428 -0.3591 +66696TIP3 OH211694 2.189 8.513 11.635 -0.0481 0.3048 -0.3399 +66696TIP3 H111695 2.220 8.600 11.656 0.9926 0.0402 -0.7506 +66696TIP3 H211696 2.183 8.511 11.539 1.0380 -0.4266 -0.4084 +66697TIP3 OH211697 8.951 1.515 12.456 0.2693 -0.1140 0.3932 +66697TIP3 H111698 8.880 1.487 12.398 1.2827 -2.6563 0.2838 +66697TIP3 H211699 8.920 1.492 12.544 0.4817 -0.1906 0.4490 +66698TIP3 OH211700 8.380 0.553 14.377 0.8748 0.3586 0.8769 +66698TIP3 H111701 8.344 0.505 14.451 -0.5004 0.4005 0.2721 +66698TIP3 H211702 8.446 0.611 14.415 0.7474 -0.1730 1.9460 +66699TIP3 OH211703 4.547 0.666 15.867 -0.2976 0.2259 -0.6081 +66699TIP3 H111704 4.639 0.673 15.891 -0.2348 3.0202 -1.2823 +66699TIP3 H211705 4.547 0.653 15.772 -0.5048 3.2739 -1.1167 +66700TIP3 OH211706 7.286 3.865 15.107 0.0068 0.6379 -0.2664 +66700TIP3 H111707 7.361 3.839 15.161 -0.4467 1.2562 0.6850 +66700TIP3 H211708 7.224 3.792 15.115 0.1552 0.4991 -0.3756 +66701TIP3 OH211709 0.863 3.199 8.167 -0.1704 0.5166 -0.0478 +66701TIP3 H111710 0.909 3.283 8.164 -2.5708 1.9383 0.4359 +66701TIP3 H211711 0.870 3.164 8.078 -0.3988 1.9471 -0.6442 +66702TIP3 OH211712 1.883 11.113 11.341 -0.2241 -0.2535 0.0368 +66702TIP3 H111713 1.964 11.107 11.291 -0.0268 -1.3080 0.4521 +66702TIP3 H211714 1.837 11.188 11.304 0.4482 -0.3055 -0.9301 +66703TIP3 OH211715 8.928 8.224 7.034 0.1548 0.4976 -0.0650 +66703TIP3 H111716 8.958 8.253 7.120 -0.5764 0.8683 0.0693 +66703TIP3 H211717 8.850 8.172 7.052 0.1575 0.3412 -0.4880 +66704TIP3 OH211718 5.330 9.155 13.467 0.1562 0.1964 -0.4433 +66704TIP3 H111719 5.308 9.110 13.549 2.4523 -3.5862 -1.6754 +66704TIP3 H211720 5.252 9.144 13.412 0.4644 -2.1462 -0.5357 +66705TIP3 OH211721 6.769 10.956 11.462 0.0123 -0.0683 0.3113 +66705TIP3 H111722 6.809 11.027 11.512 -2.2509 0.5668 1.3945 +66705TIP3 H211723 6.762 10.990 11.373 1.2205 0.0595 0.2559 +66706TIP3 OH211724 0.516 1.573 14.365 0.6332 0.0999 0.1901 +66706TIP3 H111725 0.533 1.550 14.273 -1.0977 1.6784 -0.6041 +66706TIP3 H211726 0.424 1.597 14.367 0.5549 -0.1658 2.4408 +66707TIP3 OH211727 2.387 8.755 12.537 0.3767 -0.5392 -0.0912 +66707TIP3 H111728 2.327 8.826 12.514 1.3011 -0.2705 -1.7886 +66707TIP3 H211729 2.383 8.695 12.462 2.7207 -0.1737 -0.5902 +66708TIP3 OH211730 8.318 0.552 10.031 0.1249 -0.1205 0.8727 +66708TIP3 H111731 8.235 0.516 10.002 -0.2212 -0.2047 1.9523 +66708TIP3 H211732 8.340 0.503 10.110 -0.3370 1.9618 2.3669 +66709TIP3 OH211733 3.877 2.655 10.868 0.0207 -0.7327 -0.3592 +66709TIP3 H111734 3.815 2.655 10.795 -0.2209 -0.5592 -0.1562 +66709TIP3 H211735 3.869 2.568 10.907 -1.3331 -0.1693 0.7025 +66710TIP3 OH211736 0.614 10.404 9.206 0.1783 0.3105 0.2024 +66710TIP3 H111737 0.550 10.472 9.183 -0.7041 -0.0988 1.3312 +66710TIP3 H211738 0.560 10.329 9.233 1.1320 -0.6699 -0.5223 +66711TIP3 OH211739 7.710 8.984 12.869 -0.0070 0.1050 0.6313 +66711TIP3 H111740 7.649 8.995 12.797 -0.0503 -0.3787 0.5893 +66711TIP3 H211741 7.673 9.037 12.940 -0.2850 0.0966 0.4937 +66712TIP3 OH211742 0.302 2.832 12.726 0.7595 -0.1083 0.0818 +66712TIP3 H111743 0.221 2.807 12.681 0.2276 0.7166 0.5532 +66712TIP3 H211744 0.331 2.751 12.768 1.9001 -1.2137 -2.6111 +66713TIP3 OH211745 1.120 2.382 12.022 -0.5815 0.0949 -0.2130 +66713TIP3 H111746 1.073 2.299 12.015 -0.8599 0.2937 -0.7562 +66713TIP3 H211747 1.212 2.356 12.034 -0.7165 -0.2897 0.0066 +66714TIP3 OH211748 1.108 7.447 10.295 0.1861 0.0304 0.3746 +66714TIP3 H111749 1.133 7.363 10.333 -2.7430 -0.3607 1.7344 +66714TIP3 H211750 1.012 7.442 10.288 -0.0687 3.1675 0.3169 +66715TIP3 OH211751 2.262 0.908 10.031 0.4203 0.3985 0.0443 +66715TIP3 H111752 2.210 0.971 10.081 0.7892 1.4974 -0.8938 +66715TIP3 H211753 2.319 0.867 10.095 -0.7308 0.0777 0.8819 +66716TIP3 OH211754 6.187 7.321 13.185 -0.2077 -0.3132 0.0484 +66716TIP3 H111755 6.172 7.227 13.172 -2.6432 -0.0984 0.8097 +66716TIP3 H211756 6.213 7.329 13.276 -0.1842 -0.2198 0.0334 +66717TIP3 OH211757 8.778 9.551 12.582 -0.1381 0.3057 0.3211 +66717TIP3 H111758 8.809 9.629 12.535 1.4502 -0.0255 0.7629 +66717TIP3 H211759 8.741 9.586 12.663 -0.5595 0.6794 -0.0220 +66718TIP3 OH211760 5.447 7.755 9.484 0.0652 -0.6169 0.1281 +66718TIP3 H111761 5.418 7.734 9.572 -0.0676 -1.8799 -0.2013 +66718TIP3 H211762 5.426 7.848 9.473 -2.7981 -1.1550 0.3330 +66719TIP3 OH211763 10.723 11.134 10.980 0.7896 0.1113 0.2912 +66719TIP3 H111764 10.683 11.052 10.949 2.0272 -0.4184 0.0299 +66719TIP3 H211765 10.745 11.115 11.072 2.4559 -0.4086 -0.1921 +66720TIP3 OH211766 4.288 5.934 13.792 0.0510 -0.0211 -0.3211 +66720TIP3 H111767 4.331 5.869 13.848 -0.6407 -0.3032 -0.0982 +66720TIP3 H211768 4.200 5.898 13.778 0.7541 -0.8322 -3.0556 +66721TIP3 OH211769 10.204 9.449 14.286 0.0144 1.2500 -0.3534 +66721TIP3 H111770 10.183 9.537 14.257 -2.6195 0.3460 -1.4985 +66721TIP3 H211771 10.221 9.400 14.205 -0.5977 0.2422 0.1081 +66722TIP3 OH211772 9.315 2.457 8.392 -0.2290 0.2333 -0.0056 +66722TIP3 H111773 9.252 2.385 8.389 0.2997 -0.2358 0.0313 +66722TIP3 H211774 9.266 2.529 8.432 -0.7371 -0.1304 0.0506 +66723TIP3 OH211775 4.402 9.897 14.327 -0.2841 0.3782 0.3663 +66723TIP3 H111776 4.350 9.976 14.338 0.2637 0.6724 0.9253 +66723TIP3 H211777 4.397 9.878 14.233 -1.1391 0.5703 0.3703 +66724TIP3 OH211778 1.376 4.490 8.315 -0.2586 0.2908 0.0458 +66724TIP3 H111779 1.333 4.518 8.396 -0.2547 -0.0400 0.1630 +66724TIP3 H211780 1.345 4.552 8.249 -1.1207 -0.0974 0.0779 +66725TIP3 OH211781 0.978 4.170 15.114 0.2877 -0.1119 -0.3321 +66725TIP3 H111782 0.907 4.234 15.105 0.9220 0.3815 -2.7778 +66725TIP3 H211783 0.933 4.087 15.130 -0.7008 0.5113 0.2506 +66726TIP3 OH211784 3.164 10.544 9.191 0.7121 0.0285 -0.3547 +66726TIP3 H111785 3.211 10.477 9.142 -0.8951 -0.8384 -0.8114 +66726TIP3 H211786 3.146 10.503 9.276 -2.4834 -1.2723 -1.4751 +66727TIP3 OH211787 10.347 5.131 12.387 -0.5167 0.0025 0.7377 +66727TIP3 H111788 10.282 5.158 12.451 -0.8040 -1.7012 1.2050 +66727TIP3 H211789 10.304 5.141 12.302 -1.3368 -0.9360 1.0336 +66728TIP3 OH211790 4.400 0.801 9.188 -0.1037 -0.4845 -0.3646 +66728TIP3 H111791 4.477 0.790 9.132 -1.1863 -0.2891 -1.9562 +66728TIP3 H211792 4.424 0.870 9.249 1.4174 -1.2905 0.0018 +66729TIP3 OH211793 11.610 9.829 3.424 -0.4261 -0.2275 -0.2320 +66729TIP3 H111794 11.615 9.757 3.362 2.7991 -0.7160 0.4144 +66729TIP3 H211795 11.649 9.795 3.505 0.1561 1.8617 0.4494 +66730TIP3 OH211796 8.549 5.105 9.899 -0.0259 -0.2202 0.0995 +66730TIP3 H111797 8.466 5.102 9.853 -0.3953 -0.2407 0.7477 +66730TIP3 H211798 8.527 5.143 9.985 0.7764 0.6028 -0.0409 +66731TIP3 OH211799 4.765 0.524 12.269 -0.4318 0.1238 0.2078 +66731TIP3 H111800 4.778 0.439 12.309 -1.6665 -0.0663 0.2411 +66731TIP3 H211801 4.767 0.586 12.342 1.8050 0.3151 0.0494 +66732TIP3 OH211802 2.227 5.058 8.670 0.4449 -0.6606 -0.2157 +66732TIP3 H111803 2.179 5.104 8.739 1.1395 -1.9517 1.1878 +66732TIP3 H211804 2.313 5.100 8.668 0.7696 -1.2794 0.4310 +66733TIP3 OH211805 1.119 0.364 12.548 0.1553 0.5131 0.2931 +66733TIP3 H111806 1.046 0.307 12.521 0.2690 0.6608 -0.3374 +66733TIP3 H211807 1.138 0.337 12.637 -2.3144 2.1064 1.4267 +66734TIP3 OH211808 8.045 10.102 13.463 0.2478 -0.4906 -0.1349 +66734TIP3 H111809 8.065 10.181 13.413 2.3312 -0.9098 -0.0590 +66734TIP3 H211810 7.989 10.050 13.406 1.1961 -0.2159 -1.3497 +66735TIP3 OH211811 0.514 2.389 8.475 -0.0909 -0.0880 0.1716 +66735TIP3 H111812 0.597 2.361 8.437 -0.8733 -0.7490 -1.1032 +66735TIP3 H211813 0.480 2.454 8.414 -0.2673 0.5885 0.9665 +66736TIP3 OH211814 9.698 3.857 9.649 -0.4963 -0.4899 0.3970 +66736TIP3 H111815 9.659 3.815 9.573 -0.7476 -1.3981 1.0138 +66736TIP3 H211816 9.786 3.881 9.621 -0.1600 -1.8986 0.1738 +66737TIP3 OH211817 1.145 6.284 14.228 -0.1545 0.0279 0.6203 +66737TIP3 H111818 1.122 6.364 14.275 -0.5273 0.5492 -0.3999 +66737TIP3 H211819 1.145 6.216 14.294 -0.9001 0.6908 1.3245 +66738TIP3 OH211820 6.153 1.752 11.352 -0.2556 0.4400 0.0241 +66738TIP3 H111821 6.112 1.775 11.269 0.8704 0.1474 -0.6446 +66738TIP3 H211822 6.232 1.807 11.355 -0.3821 0.5924 1.0061 +66739TIP3 OH211823 6.776 0.217 22.118 0.4630 0.3983 -0.0021 +66739TIP3 H111824 6.787 0.307 22.148 -0.3509 0.0894 1.2895 +66739TIP3 H211825 6.851 0.170 22.155 0.4108 0.3654 0.0628 +66740TIP3 OH211826 4.926 8.034 16.098 0.2248 0.1295 -0.0505 +66740TIP3 H111827 4.930 7.940 16.114 0.9068 0.0300 -0.7701 +66740TIP3 H211828 4.887 8.070 16.178 -1.5668 -0.9079 -0.4234 +66741TIP3 OH211829 1.288 6.668 9.185 0.4390 0.3211 0.4808 +66741TIP3 H111830 1.371 6.675 9.138 -0.0732 1.0544 -0.3422 +66741TIP3 H211831 1.309 6.617 9.263 1.6887 0.6045 0.3499 +66742TIP3 OH211832 4.802 10.286 14.848 0.0895 -0.4826 0.0340 +66742TIP3 H111833 4.860 10.222 14.807 1.3881 1.0694 -0.6252 +66742TIP3 H211834 4.844 10.370 14.832 -1.9495 0.6230 0.2459 +66743TIP3 OH211835 5.100 6.891 11.588 -0.0299 -1.0859 -0.1799 +66743TIP3 H111836 5.105 6.796 11.577 0.4931 -0.8471 -2.5177 +66743TIP3 H211837 5.186 6.923 11.559 -0.2031 0.1094 0.5628 +66744TIP3 OH211838 3.543 3.032 12.615 0.7737 -0.0571 0.3901 +66744TIP3 H111839 3.593 2.965 12.663 2.2255 0.5565 -0.2034 +66744TIP3 H211840 3.496 3.080 12.683 2.1152 0.2459 1.1467 +66745TIP3 OH211841 10.195 6.696 12.369 0.1997 -0.2629 0.1043 +66745TIP3 H111842 10.239 6.668 12.289 -0.8973 -0.2161 -0.5227 +66745TIP3 H211843 10.242 6.775 12.396 1.8320 -1.3397 0.6132 +66746TIP3 OH211844 6.273 8.080 11.848 0.1128 -0.6371 -0.1402 +66746TIP3 H111845 6.262 8.112 11.938 -0.7599 -0.6276 -0.2465 +66746TIP3 H211846 6.352 8.026 11.851 1.0477 0.7077 0.2647 +66747TIP3 OH211847 6.719 1.670 15.610 -0.3190 0.2889 0.0827 +66747TIP3 H111848 6.633 1.669 15.568 0.2808 2.5284 -1.4056 +66747TIP3 H211849 6.749 1.579 15.606 -2.9474 -0.7504 1.5275 +66748TIP3 OH211850 3.525 5.383 13.290 0.1027 -0.3288 0.6460 +66748TIP3 H111851 3.593 5.446 13.313 2.3631 -1.9617 -1.1033 +66748TIP3 H211852 3.498 5.407 13.201 0.2023 -1.1588 0.3841 +66749TIP3 OH211853 5.086 2.091 8.948 -0.1935 0.4660 -0.1432 +66749TIP3 H111854 5.140 2.168 8.929 -1.0972 1.0670 -0.3870 +66749TIP3 H211855 5.012 2.098 8.886 -0.0983 -0.8118 -0.4337 +66750TIP3 OH211856 7.811 6.673 13.501 -0.2812 -0.5297 0.6144 +66750TIP3 H111857 7.845 6.748 13.549 -0.6752 0.2131 -0.2370 +66750TIP3 H211858 7.818 6.698 13.409 -1.5593 -1.0371 0.3576 +66751TIP3 OH211859 11.382 2.630 9.251 0.1369 -0.0774 -0.1618 +66751TIP3 H111860 11.321 2.619 9.324 -0.8216 0.0354 -0.9330 +66751TIP3 H211861 11.466 2.647 9.293 -0.3676 -0.1571 0.9175 +66752TIP3 OH211862 5.698 10.608 11.407 -0.1991 0.1551 -0.3664 +66752TIP3 H111863 5.744 10.620 11.490 -1.1744 0.2070 0.1792 +66752TIP3 H211864 5.761 10.636 11.341 -0.5836 3.5953 0.5260 +66753TIP3 OH211865 6.369 5.182 12.866 0.4370 0.3557 -0.5748 +66753TIP3 H111866 6.342 5.244 12.798 1.0193 0.2031 -0.9548 +66753TIP3 H211867 6.309 5.108 12.856 0.8776 0.0854 -1.3084 +66754TIP3 OH211868 6.437 1.439 11.090 -0.2151 0.5497 -0.0188 +66754TIP3 H111869 6.412 1.393 11.010 -0.1253 0.2279 0.1336 +66754TIP3 H211870 6.354 1.453 11.136 -0.3567 1.4279 -0.5250 +66755TIP3 OH211871 7.209 7.268 11.234 -0.0867 0.3267 -0.0625 +66755TIP3 H111872 7.192 7.361 11.250 -1.9466 -0.0745 0.5053 +66755TIP3 H211873 7.164 7.249 11.152 -0.3634 -0.2328 0.2097 +66756TIP3 OH211874 5.833 8.237 9.092 0.2549 -0.0508 0.1260 +66756TIP3 H111875 5.775 8.228 9.016 0.8914 -1.1013 -0.2411 +66756TIP3 H211876 5.910 8.186 9.070 1.0973 0.8662 0.8593 +66757TIP3 OH211877 8.455 3.867 12.090 -0.4029 0.2070 0.3792 +66757TIP3 H111878 8.462 3.900 12.180 0.0257 -2.0738 1.2569 +66757TIP3 H211879 8.472 3.773 12.098 0.5357 0.0793 -2.2427 +66758TIP3 OH211880 10.487 9.300 10.843 0.1668 0.2378 -0.0587 +66758TIP3 H111881 10.429 9.321 10.769 -1.6615 -1.6165 0.7617 +66758TIP3 H211882 10.546 9.376 10.849 -0.9399 1.3503 -2.1320 +66759TIP3 OH211883 1.387 6.624 14.429 -0.1822 -0.0429 0.2990 +66759TIP3 H111884 1.298 6.612 14.394 -0.0261 1.0239 -0.5154 +66759TIP3 H211885 1.374 6.638 14.523 -0.7146 -1.7089 0.5072 +66760TIP3 OH211886 6.983 2.776 13.116 0.3726 0.4136 -0.0785 +66760TIP3 H111887 7.072 2.792 13.084 0.3954 -1.0329 -0.8134 +66760TIP3 H211888 6.992 2.703 13.177 -0.3240 0.1808 -0.2422 +66761TIP3 OH211889 7.369 11.019 13.893 -0.6582 0.1523 -0.1543 +66761TIP3 H111890 7.290 11.061 13.861 -0.1509 1.3740 0.1557 +66761TIP3 H211891 7.437 11.045 13.832 -0.3465 -0.2882 -0.0019 +66762TIP3 OH211892 4.156 11.488 12.560 -0.0858 -0.3098 -0.4157 +66762TIP3 H111893 4.151 11.394 12.578 -2.1739 -0.4575 -1.5559 +66762TIP3 H211894 4.081 11.507 12.504 2.1962 1.3958 -3.2001 +66763TIP3 OH211895 1.643 6.143 8.117 0.9519 0.4177 0.5682 +66763TIP3 H111896 1.681 6.219 8.161 -0.0317 0.9965 0.4456 +66763TIP3 H211897 1.567 6.120 8.171 1.6158 -0.9061 0.9760 +66764TIP3 OH211898 7.389 3.896 12.246 0.1836 0.0719 -0.1461 +66764TIP3 H111899 7.445 3.866 12.175 1.1835 1.0743 0.2009 +66764TIP3 H211900 7.419 3.984 12.266 1.0964 -0.7523 2.6840 +66765TIP3 OH211901 1.668 8.660 9.960 -0.2743 0.1233 0.3312 +66765TIP3 H111902 1.744 8.645 9.902 -0.3289 1.4199 -0.1123 +66765TIP3 H211903 1.630 8.574 9.971 1.6963 -0.7072 1.1703 +66766TIP3 OH211904 10.257 1.591 15.754 -0.2305 0.2695 0.3470 +66766TIP3 H111905 10.308 1.520 15.792 -0.7160 -0.2195 0.1032 +66766TIP3 H211906 10.276 1.667 15.809 1.4319 0.3229 -0.2690 +66767TIP3 OH211907 11.219 8.723 10.929 -0.0473 0.1014 0.4009 +66767TIP3 H111908 11.230 8.786 10.858 -0.8731 -1.9988 -1.6992 +66767TIP3 H211909 11.294 8.665 10.922 -1.3027 -1.5098 -0.3060 +66768TIP3 OH211910 7.451 3.388 14.873 -0.0555 -0.5272 -0.0863 +66768TIP3 H111911 7.430 3.427 14.788 -1.5879 -1.2565 -0.0805 +66768TIP3 H211912 7.450 3.462 14.934 1.4118 0.0558 -0.7391 +66769TIP3 OH211913 6.933 9.912 12.041 0.1318 0.6704 -0.3115 +66769TIP3 H111914 7.017 9.912 11.994 -0.6131 -0.4998 -1.7223 +66769TIP3 H211915 6.884 9.839 12.003 -0.3179 -0.7928 2.7678 +66770TIP3 OH211916 11.050 -0.001 12.107 -0.0829 -0.5789 -0.2944 +66770TIP3 H111917 11.090 0.046 12.181 -0.5563 2.0302 -1.5733 +66770TIP3 H211918 11.097 0.031 12.030 -2.0356 -0.3041 -1.4591 +66771TIP3 OH211919 10.893 9.289 14.981 0.1366 -0.4162 0.0804 +66771TIP3 H111920 10.982 9.261 14.956 -0.2962 -0.2739 -1.7183 +66771TIP3 H211921 10.870 9.356 14.917 -0.8396 0.4011 1.2492 +66772TIP3 OH211922 4.428 7.983 9.926 0.6504 0.5401 0.0457 +66772TIP3 H111923 4.419 8.046 9.854 2.9211 -0.4988 -1.2696 +66772TIP3 H211924 4.379 7.906 9.898 -0.2916 0.9038 0.6495 +66773TIP3 OH211925 1.334 0.234 13.689 0.4639 0.0616 0.5702 +66773TIP3 H111926 1.360 0.316 13.732 1.3873 -0.6473 1.4021 +66773TIP3 H211927 1.241 0.225 13.709 -0.4612 2.3976 -2.0342 +66774TIP3 OH211928 7.834 6.313 7.722 0.5125 0.6219 0.4295 +66774TIP3 H111929 7.851 6.278 7.635 -0.7741 2.3565 -0.5814 +66774TIP3 H211930 7.868 6.246 7.782 -0.0442 -1.3703 -1.3608 +66775TIP3 OH211931 6.441 8.509 14.334 -0.3293 0.4867 0.9732 +66775TIP3 H111932 6.483 8.427 14.360 0.1061 0.6157 0.6843 +66775TIP3 H211933 6.347 8.489 14.332 -0.1009 -0.4963 -0.8457 +66776TIP3 OH211934 9.714 4.257 13.005 -0.2513 -0.0054 0.0977 +66776TIP3 H111935 9.634 4.210 13.029 0.7375 -2.1381 -0.5206 +66776TIP3 H211936 9.686 4.319 12.937 -1.3716 -0.8056 -0.2069 +66777TIP3 OH211937 1.145 6.419 13.747 -0.5006 -0.1188 -0.2829 +66777TIP3 H111938 1.127 6.512 13.763 4.4870 1.5232 -2.2163 +66777TIP3 H211939 1.191 6.390 13.825 0.2233 -0.1636 -0.7221 +66778TIP3 OH211940 3.613 4.288 8.806 -0.8512 -0.2050 -0.0633 +66778TIP3 H111941 3.626 4.292 8.711 -0.6385 0.4074 -0.0145 +66778TIP3 H211942 3.519 4.274 8.817 -0.6583 -1.9452 -0.3777 +66779TIP3 OH211943 1.586 7.071 8.716 0.6605 -0.0358 -0.2407 +66779TIP3 H111944 1.642 6.996 8.694 -0.6859 -2.0617 2.6107 +66779TIP3 H211945 1.511 7.064 8.657 0.1111 -1.5873 0.5780 +66780TIP3 OH211946 9.697 7.085 10.535 0.1489 0.8537 -0.0333 +66780TIP3 H111947 9.675 7.076 10.627 0.0438 0.7696 -0.0673 +66780TIP3 H211948 9.624 7.134 10.497 -1.0829 -1.3145 -0.5969 +66781TIP3 OH211949 4.121 7.680 13.557 -0.1312 0.2834 -0.3076 +66781TIP3 H111950 4.214 7.689 13.578 -0.4594 1.1263 0.8897 +66781TIP3 H211951 4.099 7.760 13.508 0.2028 -0.8303 -2.3798 +66782TIP3 OH211952 5.784 5.997 14.721 -0.3729 -0.0786 -0.2551 +66782TIP3 H111953 5.861 6.009 14.776 -1.2797 1.5368 0.7447 +66782TIP3 H211954 5.725 5.942 14.773 -0.6906 0.3577 -0.1393 +66783TIP3 OH211955 7.010 10.698 10.342 0.3842 0.6010 -0.2002 +66783TIP3 H111956 7.069 10.705 10.418 -0.7986 0.5846 0.7472 +66783TIP3 H211957 7.051 10.754 10.276 0.6126 1.9694 1.0215 +66784TIP3 OH211958 11.239 4.226 9.778 -0.0927 0.3234 -0.0940 +66784TIP3 H111959 11.150 4.202 9.752 0.5113 -2.1386 -0.1330 +66784TIP3 H211960 11.277 4.144 9.810 2.5902 1.0142 -1.2580 +66785TIP3 OH211961 6.515 2.402 14.473 -0.1012 -0.6211 0.5790 +66785TIP3 H111962 6.570 2.337 14.429 -1.0172 -0.5405 -0.7270 +66785TIP3 H211963 6.531 2.484 14.426 0.6002 0.0018 1.8457 +66786TIP3 OH211964 6.772 1.489 11.279 -0.1220 -0.6745 -0.3964 +66786TIP3 H111965 6.785 1.533 11.363 -0.7473 0.6339 -0.9588 +66786TIP3 H211966 6.721 1.411 11.301 2.3557 -2.1040 0.8433 +66787TIP3 OH211967 7.485 8.554 9.232 0.3834 0.0869 -0.0794 +66787TIP3 H111968 7.468 8.617 9.302 -0.5020 0.7566 -0.8737 +66787TIP3 H211969 7.539 8.487 9.274 -0.4823 0.2362 1.3672 +66788TIP3 OH211970 8.458 5.024 12.409 -0.3473 0.3062 0.0426 +66788TIP3 H111971 8.406 5.047 12.332 -1.2522 0.6785 0.7515 +66788TIP3 H211972 8.470 5.106 12.456 -0.6196 -0.0704 0.7873 +66789TIP3 OH211973 8.258 8.355 13.708 0.3600 0.2980 0.0857 +66789TIP3 H111974 8.192 8.288 13.726 -0.0895 0.7970 0.3066 +66789TIP3 H211975 8.247 8.420 13.777 0.8453 0.5687 -0.0812 +66790TIP3 OH211976 2.935 1.099 14.191 0.0216 -0.1869 -0.3930 +66790TIP3 H111977 2.993 1.083 14.266 0.3353 1.6711 -0.1731 +66790TIP3 H211978 2.851 1.122 14.231 0.2262 0.9400 -0.5762 +66791TIP3 OH211979 6.279 0.116 9.259 -0.4457 0.3939 -0.1725 +66791TIP3 H111980 6.277 0.031 9.214 -3.0647 0.1503 0.2731 +66791TIP3 H211981 6.304 0.094 9.349 -0.8188 0.1250 -0.1317 +66792TIP3 OH211982 6.038 9.615 8.392 0.1349 -0.1866 0.3213 +66792TIP3 H111983 6.033 9.641 8.300 -1.1491 -0.5720 0.2650 +66792TIP3 H211984 6.045 9.520 8.390 1.1206 -0.1308 0.6112 +66793TIP3 OH211985 6.611 10.693 16.551 -0.2875 0.5905 0.2088 +66793TIP3 H111986 6.537 10.676 16.609 -0.1623 1.4180 0.6130 +66793TIP3 H211987 6.613 10.616 16.493 -0.6291 -0.0749 1.0531 +66794TIP3 OH211988 4.768 5.649 9.232 0.4733 -0.5741 -0.0707 +66794TIP3 H111989 4.784 5.597 9.311 1.0683 -0.9270 -0.4151 +66794TIP3 H211990 4.852 5.691 9.213 -0.2182 1.3021 0.7340 +66795TIP3 OH211991 10.867 4.282 15.175 -0.2103 -0.3353 0.0878 +66795TIP3 H111992 10.785 4.300 15.130 -0.4291 -0.3238 0.4897 +66795TIP3 H211993 10.873 4.349 15.244 -0.3447 -0.9299 0.6883 +66796TIP3 OH211994 6.124 3.637 13.102 0.1395 0.5235 0.4831 +66796TIP3 H111995 6.213 3.605 13.088 -0.5316 -0.6154 -1.6159 +66796TIP3 H211996 6.116 3.712 13.043 -1.2130 -1.3392 -1.9004 +66797TIP3 OH211997 3.650 1.875 11.171 0.0975 0.8226 -0.0760 +66797TIP3 H111998 3.737 1.884 11.208 -0.2704 1.4745 0.6498 +66797TIP3 H211999 3.653 1.792 11.123 0.7287 0.1976 1.0135 +66798TIP3 OH212000 10.301 7.546 9.802 0.1751 -0.3378 0.0259 +66798TIP3 H112001 10.248 7.575 9.728 0.5578 0.4847 0.0556 +66798TIP3 H212002 10.238 7.521 9.869 -0.1746 -0.4403 -0.3419 +66799TIP3 OH212003 1.561 4.843 13.196 0.0652 -0.3069 0.7616 +66799TIP3 H112004 1.466 4.856 13.203 0.1633 2.8305 -1.3163 +66799TIP3 H212005 1.596 4.932 13.190 2.7135 -1.3936 -2.5612 +66800TIP3 OH212006 10.251 4.026 10.791 0.4329 0.3597 -0.0464 +66800TIP3 H112007 10.175 4.011 10.847 1.7594 0.7268 1.9505 +66800TIP3 H212008 10.231 3.978 10.710 -1.3576 -0.5769 0.8857 +66801TIP3 OH212009 8.240 11.221 14.004 -0.5691 -0.3132 -0.2382 +66801TIP3 H112010 8.182 11.183 14.069 -0.1751 -1.8734 -0.7495 +66801TIP3 H212011 8.265 11.147 13.948 0.6301 0.6176 -0.9877 +66802TIP3 OH212012 5.783 6.267 14.776 -0.0931 -0.1133 0.3040 +66802TIP3 H112013 5.704 6.307 14.811 0.4286 0.2371 1.1015 +66802TIP3 H212014 5.762 6.174 14.769 -1.7533 0.3433 -2.7333 +66803TIP3 OH212015 1.291 3.632 10.831 -0.0024 0.2880 -0.1139 +66803TIP3 H112016 1.343 3.608 10.755 -2.1177 -2.7013 -0.8071 +66803TIP3 H212017 1.333 3.588 10.905 0.2747 0.6002 -0.0828 +66804TIP3 OH212018 9.046 8.275 7.819 -0.0872 0.0066 0.1045 +66804TIP3 H112019 9.138 8.283 7.843 0.0181 -0.5834 -0.0791 +66804TIP3 H212020 9.020 8.363 7.792 0.0564 0.4645 1.4123 +66805TIP3 OH212021 3.336 5.810 10.076 0.3802 0.2760 0.2558 +66805TIP3 H112022 3.335 5.898 10.039 0.9136 0.7237 1.2790 +66805TIP3 H212023 3.338 5.752 10.000 -3.3015 1.0090 -0.6017 +66806TIP3 OH212024 0.069 2.916 9.890 -0.3368 0.1943 -0.0030 +66806TIP3 H112025 0.014 2.988 9.921 0.0443 0.3539 0.3109 +66806TIP3 H212026 0.154 2.931 9.931 -0.2091 -0.3475 -0.0576 +66807TIP3 OH212027 7.270 11.295 10.337 0.0543 -0.4055 -0.0931 +66807TIP3 H112028 7.345 11.318 10.393 0.2509 2.1810 -1.2928 +66807TIP3 H212029 7.196 11.289 10.398 1.1304 -3.0523 1.1223 +66808TIP3 OH212030 7.518 3.217 10.475 0.1681 -0.1517 0.3088 +66808TIP3 H112031 7.558 3.173 10.550 -0.5646 0.5466 1.1388 +66808TIP3 H212032 7.454 3.277 10.514 0.1143 0.5818 -0.8537 +66809TIP3 OH212033 8.198 7.955 15.602 0.6597 -0.3061 -0.5626 +66809TIP3 H112034 8.226 7.961 15.694 0.4632 1.5895 -0.5858 +66809TIP3 H212035 8.216 7.864 15.578 0.5845 -0.8939 1.3874 +66810TIP3 OH212036 0.369 11.179 8.180 0.2770 0.1054 -0.3052 +66810TIP3 H112037 0.411 11.100 8.214 0.5307 0.3721 0.0100 +66810TIP3 H212038 0.440 11.242 8.170 0.4256 -0.3550 -2.5672 +66811TIP3 OH212039 0.353 0.944 10.894 -0.3327 -0.5762 -0.1744 +66811TIP3 H112040 0.336 0.860 10.937 -0.4259 -0.3238 0.2914 +66811TIP3 H212041 0.281 0.955 10.832 -0.5147 -0.6702 0.0207 +66812TIP3 OH212042 9.772 6.603 13.714 0.1509 -0.1136 0.1521 +66812TIP3 H112043 9.814 6.558 13.641 -1.0365 -0.4915 -0.3212 +66812TIP3 H212044 9.692 6.641 13.677 -0.8473 -0.9280 1.3823 +66813TIP3 OH212045 1.657 9.347 10.790 0.4665 0.7402 -0.3222 +66813TIP3 H112046 1.688 9.407 10.722 -0.7226 0.3767 -1.2286 +66813TIP3 H212047 1.572 9.318 10.758 0.6050 -0.7073 0.5600 +66814TIP3 OH212048 4.292 4.852 14.954 0.0085 -0.8472 0.1259 +66814TIP3 H112049 4.250 4.771 14.984 -2.0649 0.0936 -0.0608 +66814TIP3 H212050 4.251 4.921 15.005 -0.3202 0.3425 -1.6437 +66815TIP3 OH212051 6.548 11.234 9.090 0.1084 -0.3947 -0.2633 +66815TIP3 H112052 6.543 11.329 9.079 -0.3627 -0.4515 -0.5561 +66815TIP3 H212053 6.557 11.200 9.001 0.2907 -0.6235 -0.1575 +66816TIP3 OH212054 10.840 1.547 13.698 0.1400 0.3321 0.1062 +66816TIP3 H112055 10.785 1.500 13.761 -0.9453 0.4218 -0.7333 +66816TIP3 H212056 10.929 1.538 13.732 -0.2865 -0.5837 1.0440 +66817TIP3 OH212057 2.353 7.648 9.535 -0.3140 -0.0013 -0.0849 +66817TIP3 H112058 2.281 7.678 9.591 -0.4924 -0.6362 0.0371 +66817TIP3 H212059 2.310 7.594 9.468 0.2232 -2.3774 1.3539 +66818TIP3 OH212060 5.255 10.156 8.650 0.0493 -0.3615 -0.2242 +66818TIP3 H112061 5.173 10.143 8.602 0.5718 -1.9138 -0.7829 +66818TIP3 H212062 5.290 10.068 8.661 1.1606 0.1882 0.8901 +66819TIP3 OH212063 9.571 4.685 15.062 -0.2420 0.5461 0.0859 +66819TIP3 H112064 9.517 4.639 14.998 2.6540 -1.9886 -0.7653 +66819TIP3 H212065 9.609 4.759 15.014 -1.5365 1.3153 0.2131 +66820TIP3 OH212066 3.901 5.226 15.076 -0.0425 -0.2118 -0.0984 +66820TIP3 H112067 3.961 5.289 15.116 0.1315 -1.3136 1.4765 +66820TIP3 H212068 3.923 5.143 15.116 -3.5109 -0.4777 1.6831 +66821TIP3 OH212069 2.275 7.401 12.540 0.8742 -0.2020 0.2651 +66821TIP3 H112070 2.279 7.466 12.470 1.0133 -0.8340 -0.3217 +66821TIP3 H212071 2.261 7.453 12.619 -1.2650 0.3888 -0.4379 +66822TIP3 OH212072 8.645 5.987 14.763 -0.3723 -0.3477 -0.2117 +66822TIP3 H112073 8.698 5.978 14.842 0.1257 -0.3821 -0.5450 +66822TIP3 H212074 8.579 6.053 14.786 0.1587 0.1077 0.0308 +66823TIP3 OH212075 6.395 8.178 13.897 -0.1884 0.6863 -0.4521 +66823TIP3 H112076 6.357 8.194 13.811 -1.0128 -1.0690 -0.4546 +66823TIP3 H212077 6.366 8.090 13.920 0.7052 0.8008 1.2659 +66824TIP3 OH212078 9.869 3.892 8.742 0.5512 -0.2124 -0.1234 +66824TIP3 H112079 9.857 3.890 8.837 1.2028 0.6083 -0.0179 +66824TIP3 H212080 9.871 3.985 8.720 3.0349 -0.3321 -0.5963 +66825TIP3 OH212081 0.991 5.286 12.536 -0.4077 -0.8397 -0.1395 +66825TIP3 H112082 0.967 5.194 12.527 -0.0414 -1.2170 2.0202 +66825TIP3 H212083 1.074 5.284 12.584 -0.1842 0.6110 -0.4124 +66826TIP3 OH212084 10.868 7.275 11.343 0.1046 0.2794 0.2017 +66826TIP3 H112085 10.945 7.218 11.347 -1.2929 -1.6977 1.4112 +66826TIP3 H212086 10.887 7.346 11.403 0.3147 -1.2089 2.0031 +66827TIP3 OH212087 9.452 1.325 8.922 -0.3194 -0.9918 0.1541 +66827TIP3 H112088 9.536 1.368 8.906 0.4009 -1.9512 1.1937 +66827TIP3 H212089 9.409 1.380 8.988 -0.5754 -0.4379 -0.4627 +66828TIP3 OH212090 2.669 10.095 10.380 0.4885 0.1387 -0.2365 +66828TIP3 H112091 2.707 10.152 10.446 -0.0087 0.2791 -0.0675 +66828TIP3 H212092 2.744 10.050 10.341 0.8861 0.9429 -0.4122 +66829TIP3 OH212093 3.127 10.786 10.387 -0.6182 -0.1105 -0.2990 +66829TIP3 H112094 3.205 10.778 10.331 -0.7122 -1.1309 -0.3057 +66829TIP3 H212095 3.125 10.878 10.412 0.3738 0.0135 -0.6231 +66830TIP3 OH212096 7.114 4.774 7.897 -0.3073 -0.0453 0.3846 +66830TIP3 H112097 7.141 4.838 7.963 3.1514 1.5714 -2.2462 +66830TIP3 H212098 7.111 4.691 7.945 1.8485 1.0448 2.6521 +66831TIP3 OH212099 9.578 3.471 10.768 -0.2270 0.6147 -0.2587 +66831TIP3 H112100 9.635 3.484 10.844 -0.6589 0.0526 0.1720 +66831TIP3 H212101 9.636 3.475 10.693 0.0273 2.5554 -0.0060 +66832TIP3 OH212102 4.667 3.440 14.623 -0.1121 -0.6262 -0.4995 +66832TIP3 H112103 4.711 3.507 14.570 2.0081 -0.6292 1.1507 +66832TIP3 H212104 4.680 3.469 14.713 -2.2706 -1.4462 0.1244 +66833TIP3 OH212105 2.562 2.477 14.606 0.5481 -0.1365 -0.0460 +66833TIP3 H112106 2.650 2.475 14.644 0.7144 -1.9286 -0.4369 +66833TIP3 H212107 2.570 2.429 14.523 -1.2424 -2.5619 1.0471 +66834TIP3 OH212108 10.443 7.334 10.395 -0.2328 -0.2158 0.0211 +66834TIP3 H112109 10.353 7.327 10.425 -0.6726 1.2652 -0.8701 +66834TIP3 H212110 10.494 7.285 10.459 -1.7705 -1.9843 -0.0450 +66835TIP3 OH212111 4.059 4.991 11.125 0.3384 -0.1893 0.6396 +66835TIP3 H112112 4.091 4.909 11.087 2.1832 1.0226 -0.6187 +66835TIP3 H212113 4.029 5.041 11.049 -0.4362 0.4464 1.3585 +66836TIP3 OH212114 2.873 9.142 14.461 0.3653 0.0611 -0.2012 +66836TIP3 H112115 2.941 9.113 14.522 1.1456 1.7033 -0.2237 +66836TIP3 H212116 2.792 9.141 14.512 1.3516 3.7673 1.7872 +66837TIP3 OH212117 3.151 11.272 13.266 0.1010 -0.0430 -0.3074 +66837TIP3 H112118 3.237 11.260 13.306 -0.0812 1.4940 0.6066 +66837TIP3 H212119 3.166 11.338 13.198 -0.3528 0.2351 -0.1380 +66838TIP3 OH212120 6.172 5.064 11.193 -0.1113 0.6389 0.3129 +66838TIP3 H112121 6.150 5.011 11.116 -3.1722 2.2874 -0.1091 +66838TIP3 H212122 6.158 5.154 11.165 0.2946 1.3838 2.3636 +66839TIP3 OH212123 4.710 1.696 11.570 0.2325 0.4159 0.4320 +66839TIP3 H112124 4.692 1.630 11.503 1.2127 0.0440 0.5134 +66839TIP3 H212125 4.633 1.694 11.626 0.0593 -0.3614 0.1897 +66840TIP3 OH212126 7.353 1.108 12.201 0.6723 -0.1925 -0.2931 +66840TIP3 H112127 7.427 1.151 12.244 0.3456 0.3300 -0.2388 +66840TIP3 H212128 7.378 1.102 12.109 0.0498 1.6392 -0.6172 +66841TIP3 OH212129 1.763 8.181 10.340 -0.7367 0.5000 0.0940 +66841TIP3 H112130 1.678 8.153 10.372 -0.8003 1.3844 0.7272 +66841TIP3 H212131 1.825 8.149 10.405 -0.4890 -0.7678 -0.7285 +66842TIP3 OH212132 1.852 6.217 13.638 0.0703 0.3503 -0.2186 +66842TIP3 H112133 1.804 6.290 13.677 0.5385 0.6547 -0.1932 +66842TIP3 H212134 1.788 6.147 13.629 -0.4642 0.8710 -0.5373 +66843TIP3 OH212135 11.651 11.568 14.814 0.3469 0.6985 -0.2005 +66843TIP3 H112136 11.703 11.574 14.894 1.0245 -1.6513 -0.3863 +66843TIP3 H212137 11.560 11.567 14.844 0.5921 0.0300 0.5577 +66844TIP3 OH212138 8.042 3.416 7.930 -0.2466 -0.1905 0.0731 +66844TIP3 H112139 7.995 3.367 7.863 -0.2015 -2.8001 1.8348 +66844TIP3 H212140 8.076 3.493 7.884 -1.9604 -0.7900 -2.3714 +66845TIP3 OH212141 10.992 8.083 8.365 0.5395 0.0667 0.1597 +66845TIP3 H112142 11.025 7.994 8.382 0.1086 -0.1174 0.0573 +66845TIP3 H212143 10.943 8.106 8.443 1.3313 0.5500 0.5307 +66846TIP3 OH212144 4.228 5.173 11.265 0.6181 -0.3999 -0.3146 +66846TIP3 H112145 4.161 5.106 11.262 1.5953 -1.3698 -1.2343 +66846TIP3 H212146 4.215 5.225 11.186 0.1984 0.1695 0.1227 +66847TIP3 OH212147 7.403 11.177 8.354 0.5953 -0.1894 -0.1179 +66847TIP3 H112148 7.356 11.094 8.348 -0.0417 0.2036 -0.8182 +66847TIP3 H212149 7.456 11.181 8.274 1.4972 -0.4274 0.4557 +66848TIP3 OH212150 1.421 11.224 7.838 -0.2458 0.0984 0.3403 +66848TIP3 H112151 1.418 11.155 7.771 -1.9801 -0.2012 0.6863 +66848TIP3 H212152 1.411 11.306 7.788 0.2276 0.0044 0.0817 +66849TIP3 OH212153 6.382 10.090 13.745 0.5514 -0.1460 0.0901 +66849TIP3 H112154 6.464 10.057 13.782 0.6655 -0.3577 -0.3480 +66849TIP3 H212155 6.387 10.185 13.757 0.1803 -0.2787 1.4530 +66850TIP3 OH212156 9.746 0.935 13.100 0.4713 -0.3659 -0.0563 +66850TIP3 H112157 9.692 1.010 13.125 1.0123 -0.4687 1.5516 +66850TIP3 H212158 9.698 0.859 13.134 1.4781 -0.4727 1.2235 +66851TIP3 OH212159 2.858 7.164 11.142 -0.1435 -0.0698 0.6528 +66851TIP3 H112160 2.772 7.149 11.104 -0.3973 0.7662 0.8561 +66851TIP3 H212161 2.920 7.131 11.077 -0.5612 1.2502 -0.4683 +66852TIP3 OH212162 2.358 8.919 9.230 -0.0624 -0.6727 -0.1639 +66852TIP3 H112163 2.372 8.911 9.136 0.5713 0.1210 -0.1447 +66852TIP3 H212164 2.265 8.897 9.242 0.1254 -1.9149 -0.8164 +66853TIP3 OH212165 10.488 5.207 13.714 0.0524 0.9005 0.0639 +66853TIP3 H112166 10.434 5.170 13.784 -1.7960 0.7882 -1.3470 +66853TIP3 H212167 10.440 5.187 13.633 3.4743 -1.6121 -1.6318 +66854TIP3 OH212168 6.285 7.404 12.404 0.1174 -0.1786 0.2605 +66854TIP3 H112169 6.259 7.394 12.313 1.1219 -0.1951 -0.0357 +66854TIP3 H212170 6.320 7.493 12.410 -0.1224 -0.1067 0.6846 +66855TIP3 OH212171 0.365 11.096 11.788 0.1306 -0.1081 -0.3066 +66855TIP3 H112172 0.359 11.187 11.759 0.6284 -0.2398 -0.8352 +66855TIP3 H212173 0.338 11.099 11.880 1.0121 0.7272 -0.0497 +66856TIP3 OH212174 8.916 6.563 13.183 0.1392 0.1968 -0.1466 +66856TIP3 H112175 8.987 6.505 13.153 -0.7357 -1.3758 0.6948 +66856TIP3 H212176 8.896 6.534 13.272 -1.4571 0.6959 -0.3026 +66857TIP3 OH212177 7.522 7.948 13.103 -0.0303 -0.1943 -0.0356 +66857TIP3 H112178 7.470 8.015 13.147 -1.3572 -0.0135 -1.7737 +66857TIP3 H212179 7.500 7.867 13.149 -0.5950 0.1434 0.3039 +66858TIP3 OH212180 4.298 8.569 15.395 0.2738 0.3149 0.1103 +66858TIP3 H112181 4.277 8.638 15.457 1.5848 -0.5239 1.5483 +66858TIP3 H212182 4.360 8.609 15.334 1.5396 0.2582 1.3264 +66859TIP3 OH212183 6.803 1.081 12.586 -0.3702 -0.5733 0.5165 +66859TIP3 H112184 6.841 1.092 12.673 -0.0261 -1.5353 0.4929 +66859TIP3 H212185 6.844 1.002 12.551 -2.2331 -1.5682 0.4316 +66860TIP3 OH212186 7.574 0.351 15.016 0.2713 -0.0381 0.0630 +66860TIP3 H112187 7.486 0.374 14.986 0.2231 0.7762 0.7819 +66860TIP3 H212188 7.579 0.388 15.104 0.9973 -0.9151 0.4057 +66861TIP3 OH212189 0.976 0.638 12.817 -0.2058 0.3773 -0.1368 +66861TIP3 H112190 0.957 0.622 12.910 -0.8405 2.3041 0.1149 +66861TIP3 H212191 1.031 0.564 12.791 0.2809 -0.0439 1.8717 +66862TIP3 OH212192 6.819 8.804 12.248 -0.0304 -0.6881 0.3741 +66862TIP3 H112193 6.849 8.838 12.332 0.6937 1.2090 -0.5770 +66862TIP3 H212194 6.768 8.876 12.211 2.8549 0.1660 -2.4219 +66863TIP3 OH212195 3.064 1.187 10.461 -0.3367 -0.4222 0.2718 +66863TIP3 H112196 3.070 1.263 10.518 -0.3334 -0.2045 -0.0192 +66863TIP3 H212197 3.110 1.117 10.509 1.4189 0.2667 -0.3371 +66864TIP3 OH212198 2.093 0.595 10.219 -0.3136 -0.1169 0.2032 +66864TIP3 H112199 2.127 0.677 10.256 -0.1439 0.4559 -1.1597 +66864TIP3 H212200 2.018 0.623 10.166 -2.3618 -1.2461 2.3770 +66865TIP3 OH212201 2.370 3.628 9.372 -0.2752 0.5664 0.6412 +66865TIP3 H112202 2.277 3.621 9.395 -0.4267 1.2006 0.2356 +66865TIP3 H212203 2.374 3.595 9.282 -0.1514 0.7660 0.5735 +66866TIP3 OH212204 8.749 5.566 8.630 0.2547 0.3596 -0.3083 +66866TIP3 H112205 8.830 5.616 8.625 1.2137 -1.1578 -0.7317 +66866TIP3 H212206 8.696 5.611 8.695 2.0126 0.6173 0.9949 +66867TIP3 OH212207 7.278 0.777 10.770 0.4653 -0.1943 -0.3194 +66867TIP3 H112208 7.246 0.711 10.831 -1.5876 0.8749 -0.1456 +66867TIP3 H212209 7.275 0.734 10.684 2.6796 -1.4697 0.1744 +66868TIP3 OH212210 3.752 1.342 15.351 0.5213 0.5861 0.4463 +66868TIP3 H112211 3.741 1.299 15.266 1.2195 1.1464 0.0495 +66868TIP3 H212212 3.775 1.432 15.328 -0.4650 1.0600 1.2483 +66869TIP3 OH212213 1.070 4.084 11.677 0.1652 0.0622 -0.5278 +66869TIP3 H112214 1.094 4.127 11.759 -2.3895 0.6077 0.0203 +66869TIP3 H212215 1.032 4.154 11.624 -1.5803 -0.9412 -0.6846 +66870TIP3 OH212216 3.300 9.851 12.300 0.1809 -0.4039 -0.2436 +66870TIP3 H112217 3.253 9.811 12.373 1.2879 -0.6316 0.3814 +66870TIP3 H212218 3.233 9.892 12.247 -0.6353 0.0390 1.0829 +66871TIP3 OH212219 0.693 3.424 12.167 -0.1248 0.1912 -0.4011 +66871TIP3 H112220 0.736 3.348 12.127 2.0370 0.3347 1.4107 +66871TIP3 H212221 0.619 3.387 12.215 0.1107 -0.5798 -0.6060 +66872TIP3 OH212222 8.713 3.637 9.644 0.3424 0.1137 -0.1747 +66872TIP3 H112223 8.652 3.582 9.692 -1.2110 1.7048 -0.2087 +66872TIP3 H212224 8.775 3.576 9.604 -0.5887 -1.4881 0.7169 +66873TIP3 OH212225 6.864 1.824 13.282 0.2194 0.3629 0.4660 +66873TIP3 H112226 6.816 1.887 13.228 0.2527 -0.8468 -1.0330 +66873TIP3 H212227 6.839 1.738 13.247 0.6056 -0.4513 2.0929 +66874TIP3 OH212228 2.173 6.633 11.072 -0.2720 0.0550 0.2002 +66874TIP3 H112229 2.246 6.641 11.011 0.8079 -1.9359 1.1531 +66874TIP3 H212230 2.095 6.635 11.016 0.6063 0.0357 -1.0613 +66875TIP3 OH212231 2.597 6.873 11.022 0.5861 -0.5246 0.0075 +66875TIP3 H112232 2.564 6.958 10.995 1.0337 -0.6841 -1.0746 +66875TIP3 H212233 2.579 6.869 11.116 0.0993 0.5416 -0.0309 +66876TIP3 OH212234 10.384 5.081 11.531 -0.4394 0.2727 -0.1606 +66876TIP3 H112235 10.454 5.130 11.574 -1.4896 0.3808 1.5355 +66876TIP3 H212236 10.324 5.057 11.602 -1.4689 -0.9314 -1.3657 +66877TIP3 OH212237 7.210 2.079 14.748 0.3915 -0.0429 -0.4694 +66877TIP3 H112238 7.181 2.058 14.659 -0.4984 -2.6290 0.3446 +66877TIP3 H212239 7.305 2.063 14.747 0.6724 1.4576 -1.2946 +66878TIP3 OH212240 9.656 6.995 12.101 0.5553 0.1428 0.0292 +66878TIP3 H112241 9.585 6.985 12.038 -1.3398 2.4556 1.6040 +66878TIP3 H212242 9.688 7.084 12.086 0.9434 0.2641 1.4168 +66879TIP3 OH212243 4.286 2.642 9.831 0.0143 0.3269 0.2885 +66879TIP3 H112244 4.310 2.721 9.782 1.4036 0.8098 1.6427 +66879TIP3 H212245 4.328 2.654 9.916 -2.5194 -0.3463 1.7272 +66880TIP3 OH212246 10.537 9.368 11.348 0.9301 -0.4726 -0.2359 +66880TIP3 H112247 10.454 9.328 11.323 1.0739 -1.3860 0.6896 +66880TIP3 H212248 10.536 9.454 11.306 -0.7481 -0.2364 0.2187 +66881TIP3 OH212249 9.743 4.630 9.981 -0.0048 -0.2774 -0.2731 +66881TIP3 H112250 9.677 4.685 10.023 0.8357 1.0453 -0.6098 +66881TIP3 H212251 9.720 4.632 9.888 -0.6613 -1.5133 -0.1609 +66882TIP3 OH212252 5.109 9.333 10.113 0.2549 0.0339 -0.2711 +66882TIP3 H112253 5.167 9.304 10.183 0.5960 -2.0253 -1.3469 +66882TIP3 H212254 5.158 9.317 10.033 -1.6378 -1.5430 -1.2025 +66883TIP3 OH212255 2.884 10.209 12.290 -0.2042 0.1747 0.2029 +66883TIP3 H112256 2.821 10.276 12.262 0.8493 0.3158 -2.0702 +66883TIP3 H212257 2.958 10.221 12.231 0.7933 -1.8178 0.9772 +66884TIP3 OH212258 0.354 7.417 12.145 0.4807 0.4044 -0.2044 +66884TIP3 H112259 0.323 7.395 12.057 0.6223 -1.0655 0.0815 +66884TIP3 H212260 0.290 7.378 12.204 0.3663 1.4127 0.3572 +66885TIP3 OH212261 9.607 3.393 8.389 0.2859 0.3554 -0.0780 +66885TIP3 H112262 9.700 3.381 8.372 0.1706 -0.1019 -0.3908 +66885TIP3 H212263 9.565 3.383 8.304 -0.0217 0.8696 0.0064 +66886TIP3 OH212264 3.491 9.374 11.855 -0.4224 0.0540 0.1874 +66886TIP3 H112265 3.471 9.332 11.938 0.9002 -1.0398 -0.0192 +66886TIP3 H212266 3.520 9.303 11.798 1.2772 1.1374 -0.3575 +66887TIP3 OH212267 0.360 4.569 9.864 0.0857 -0.5856 0.1331 +66887TIP3 H112268 0.426 4.566 9.795 -0.7518 -0.7343 -0.6828 +66887TIP3 H212269 0.342 4.662 9.876 -0.1661 -0.5767 -0.2623 +66888TIP3 OH212270 8.707 0.373 10.521 -0.1095 0.1593 0.0344 +66888TIP3 H112271 8.766 0.300 10.543 -0.4675 -0.0220 0.4115 +66888TIP3 H212272 8.657 0.341 10.446 0.7085 0.5553 -0.6869 +66889TIP3 OH212273 2.897 5.339 13.839 -0.2033 0.2692 -0.4615 +66889TIP3 H112274 2.991 5.333 13.854 -0.0971 0.7295 -0.9444 +66889TIP3 H212275 2.888 5.369 13.749 -0.7701 2.5995 0.2982 +66890TIP3 OH212276 2.766 0.947 13.847 0.5862 0.3556 -0.3694 +66890TIP3 H112277 2.703 0.914 13.784 -0.1102 -0.4270 0.7150 +66890TIP3 H212278 2.744 1.040 13.857 0.8402 0.5432 -1.4039 +66891TIP3 OH212279 8.360 4.588 7.756 -0.0515 -0.2005 0.8443 +66891TIP3 H112280 8.382 4.514 7.699 2.2372 1.6122 -0.8347 +66891TIP3 H212281 8.331 4.657 7.696 0.5075 1.1302 2.0327 +66892TIP3 OH212282 4.215 0.878 14.036 0.4907 0.0312 0.3204 +66892TIP3 H112283 4.242 0.867 13.945 0.7093 0.3665 0.3427 +66892TIP3 H212284 4.200 0.789 14.067 3.1481 -0.3381 0.7822 +66893TIP3 OH212285 7.997 11.677 8.273 -0.5567 0.9789 0.0385 +66893TIP3 H112286 8.014 11.713 8.186 0.7985 -0.5662 -0.3866 +66893TIP3 H212287 7.932 11.609 8.259 0.8961 -0.4366 -0.0895 +66894TIP3 OH212288 6.635 4.697 8.195 -0.3205 0.3654 -0.6390 +66894TIP3 H112289 6.647 4.791 8.206 0.8380 0.0379 1.2614 +66894TIP3 H212290 6.704 4.671 8.134 0.1463 0.5632 -0.2007 +66895TIP3 OH212291 3.996 9.269 9.228 -0.0314 -0.2045 -0.4325 +66895TIP3 H112292 3.962 9.183 9.251 -1.1224 0.0312 -1.0905 +66895TIP3 H212293 4.090 9.263 9.244 -0.0710 -1.5498 -0.5843 +66896TIP3 OH212294 5.834 10.641 13.584 0.0343 0.2627 -0.7239 +66896TIP3 H112295 5.833 10.591 13.503 -0.5024 -0.3960 -0.3229 +66896TIP3 H212296 5.877 10.724 13.562 1.6724 -0.6946 -1.2033 +66897TIP3 OH212297 2.759 6.389 6.670 0.0904 -0.7056 0.1390 +66897TIP3 H112298 2.672 6.393 6.631 0.0809 -1.1709 0.1001 +66897TIP3 H212299 2.774 6.476 6.706 -0.3398 -0.5869 0.0331 +66898TIP3 OH212300 4.641 8.035 10.372 0.2331 -0.0778 -0.3736 +66898TIP3 H112301 4.559 8.029 10.324 0.5052 -2.4413 -0.6656 +66898TIP3 H212302 4.635 8.117 10.421 -1.7313 0.4230 -1.3714 +66899TIP3 OH212303 11.506 2.744 13.248 0.2479 0.4217 -0.3693 +66899TIP3 H112304 11.443 2.815 13.251 -0.2903 -0.0592 1.8440 +66899TIP3 H212305 11.584 2.780 13.291 1.5667 1.0033 -3.0512 +66900TIP3 OH212306 6.606 0.142 10.640 -0.2368 0.1527 0.6618 +66900TIP3 H112307 6.538 0.206 10.658 -1.3357 -0.8803 0.3330 +66900TIP3 H212308 6.614 0.091 10.721 -0.5106 -0.3034 0.4074 +66901TIP3 OH212309 10.943 2.979 11.258 0.6464 -0.1679 -0.0397 +66901TIP3 H112310 11.026 2.932 11.261 -0.1184 -1.6462 -0.7245 +66901TIP3 H212311 10.923 2.988 11.164 0.3957 0.8582 0.0971 +66902TIP3 OH212312 5.437 0.821 13.873 -0.5218 -0.6366 -0.8366 +66902TIP3 H112313 5.521 0.820 13.920 -1.4293 -1.8837 0.8417 +66902TIP3 H212314 5.379 0.766 13.925 -2.3376 -0.0247 -2.1022 +66903TIP3 OH212315 5.784 10.754 10.743 0.1626 0.0582 -0.3531 +66903TIP3 H112316 5.844 10.721 10.676 -0.4453 1.0575 -1.4335 +66903TIP3 H212317 5.716 10.687 10.750 0.2043 -0.0301 -0.7733 +66904TIP3 OH212318 1.314 0.975 11.976 0.5004 0.2650 -0.3683 +66904TIP3 H112319 1.307 1.066 12.007 1.3986 -0.0665 0.9031 +66904TIP3 H212320 1.294 0.980 11.883 -0.8959 1.5434 -0.0472 +66905TIP3 OH212321 3.999 5.138 14.169 0.6878 -0.0938 0.2622 +66905TIP3 H112322 4.076 5.193 14.185 -0.1663 1.0509 0.5835 +66905TIP3 H212323 3.982 5.147 14.076 1.2930 -0.8562 0.0635 +66906TIP3 OH212324 11.396 5.161 10.404 -0.1148 -0.0971 0.7288 +66906TIP3 H112325 11.413 5.254 10.414 2.1329 -0.5177 1.2044 +66906TIP3 H212326 11.321 5.144 10.462 -0.6635 1.4056 0.5060 +66907TIP3 OH212327 1.104 10.422 14.503 0.5359 -0.0441 -0.2762 +66907TIP3 H112328 1.127 10.474 14.426 -1.2876 -0.8850 -1.4397 +66907TIP3 H212329 1.040 10.476 14.550 0.1847 -0.3522 -0.3956 +66908TIP3 OH212330 11.501 3.389 13.771 -0.0990 -0.1791 0.1090 +66908TIP3 H112331 11.441 3.440 13.717 -1.4585 -0.3058 1.4613 +66908TIP3 H212332 11.524 3.447 13.844 -0.8536 -1.1068 1.1147 +66909TIP3 OH212333 4.924 9.777 10.501 -0.0424 -0.5004 -0.2080 +66909TIP3 H112334 5.005 9.759 10.548 -0.2836 -1.3496 -0.1032 +66909TIP3 H212335 4.878 9.840 10.556 1.4520 1.6214 -1.2722 +66910TIP3 OH212336 2.378 5.551 12.260 0.2983 0.0549 0.2284 +66910TIP3 H112337 2.439 5.492 12.218 -0.9516 -1.8826 1.0074 +66910TIP3 H212338 2.337 5.600 12.188 -0.1285 -1.5254 -0.6453 +66911TIP3 OH212339 2.328 4.405 10.220 0.1201 -0.2082 -0.1358 +66911TIP3 H112340 2.239 4.393 10.253 0.3231 -1.3338 0.0349 +66911TIP3 H212341 2.382 4.408 10.299 0.2743 0.1364 -0.2533 +66912TIP3 OH212342 6.534 3.817 15.138 -0.3120 0.3543 -0.1531 +66912TIP3 H112343 6.602 3.879 15.164 -1.1296 0.4019 2.1260 +66912TIP3 H212344 6.558 3.735 15.183 0.3320 -0.8378 -2.4940 +66913TIP3 OH212345 10.460 9.505 8.936 0.0391 -0.2488 0.4255 +66913TIP3 H112346 10.495 9.513 9.025 0.5298 -1.2301 0.3337 +66913TIP3 H212347 10.536 9.484 8.882 0.6347 4.5595 -1.0431 +66914TIP3 OH212348 6.203 7.170 11.878 -0.4486 -0.7435 -0.0164 +66914TIP3 H112349 6.125 7.174 11.934 -1.0355 -1.1105 -0.7852 +66914TIP3 H212350 6.195 7.245 11.820 -0.4897 -1.0681 -0.4305 +66915TIP3 OH212351 4.738 1.974 13.362 -0.4494 0.4517 0.2245 +66915TIP3 H112352 4.661 1.927 13.330 0.7718 -0.7538 -1.0970 +66915TIP3 H212353 4.706 2.063 13.381 -2.3765 -0.3152 0.8363 +66916TIP3 OH212354 9.774 10.210 11.015 0.3480 0.3301 -0.1050 +66916TIP3 H112355 9.693 10.194 10.966 0.9280 0.6550 -1.2067 +66916TIP3 H212356 9.842 10.166 10.964 0.9104 0.3223 0.6391 +66917TIP3 OH212357 6.951 1.145 8.537 0.0679 -0.2405 0.1700 +66917TIP3 H112358 6.942 1.124 8.630 -0.3596 -0.4065 0.0948 +66917TIP3 H212359 6.997 1.229 8.535 0.8808 -0.6671 0.5014 +66918TIP3 OH212360 11.464 5.928 11.608 0.0323 0.3890 0.1270 +66918TIP3 H112361 11.509 5.972 11.535 -0.3120 1.5462 0.5763 +66918TIP3 H212362 11.374 5.960 11.602 -0.3814 -0.7624 0.1143 +66919TIP3 OH212363 10.625 0.789 14.829 0.5887 -0.5987 0.1562 +66919TIP3 H112364 10.534 0.792 14.857 0.3897 -0.5644 -0.4655 +66919TIP3 H212365 10.641 0.698 14.807 0.8277 -0.6770 0.6505 +66920TIP3 OH212366 5.562 9.879 8.712 0.0660 -0.1681 -0.2441 +66920TIP3 H112367 5.586 9.832 8.632 0.0534 0.0365 -0.3671 +66920TIP3 H212368 5.628 9.852 8.776 0.6282 0.3874 -0.5813 +66921TIP3 OH212369 4.921 4.859 9.976 0.1377 -0.1845 0.4159 +66921TIP3 H112370 4.894 4.914 9.902 -0.2670 -0.2367 0.5232 +66921TIP3 H212371 4.846 4.800 9.991 0.9057 -1.4006 -0.2920 +66922TIP3 OH212372 5.690 0.484 7.620 -0.1635 0.3412 0.1631 +66922TIP3 H112373 5.741 0.564 7.632 0.4549 -0.2205 1.4412 +66922TIP3 H212374 5.602 0.507 7.652 0.1551 0.3473 1.0353 +66923TIP3 OH212375 8.814 0.596 12.673 0.1735 0.1546 -0.0867 +66923TIP3 H112376 8.788 0.577 12.763 0.3188 -1.3488 -0.3371 +66923TIP3 H212377 8.732 0.603 12.624 0.1131 0.2994 0.0358 +66924TIP3 OH212378 4.245 11.422 13.849 0.4507 -0.2322 0.0980 +66924TIP3 H112379 4.293 11.350 13.807 0.6826 -0.4044 0.6574 +66924TIP3 H212380 4.186 11.453 13.781 0.3397 -0.9578 -0.1497 +66925TIP3 OH212381 8.686 3.603 8.355 0.5840 -0.0588 -0.0429 +66925TIP3 H112382 8.618 3.543 8.325 0.2968 -0.6685 1.7152 +66925TIP3 H212383 8.729 3.557 8.427 -0.1566 2.0994 1.9060 +66926TIP3 OH212384 9.942 9.551 13.971 -0.0602 -0.4697 -0.3721 +66926TIP3 H112385 9.883 9.525 13.901 -1.5503 2.2780 -0.2687 +66926TIP3 H212386 9.902 9.518 14.051 0.0589 -1.0160 -0.5334 +66927TIP3 OH212387 8.638 8.920 11.001 0.6704 -0.5149 -0.1234 +66927TIP3 H112388 8.690 8.841 11.014 -0.1255 -1.0188 0.0765 +66927TIP3 H212389 8.572 8.917 11.070 1.2031 0.8186 0.4857 +66928TIP3 OH212390 10.001 0.795 10.664 0.7335 0.4487 0.3313 +66928TIP3 H112391 9.906 0.796 10.651 1.0268 0.5596 -2.1889 +66928TIP3 H212392 10.022 0.703 10.683 0.3460 -0.0808 -1.5569 +66929TIP3 OH212393 4.137 4.300 11.266 0.0941 0.5297 0.2925 +66929TIP3 H112394 4.077 4.249 11.213 -0.2047 -0.8941 1.9246 +66929TIP3 H212395 4.212 4.317 11.208 -0.3201 -0.7306 -0.6510 +66930TIP3 OH212396 2.080 10.610 14.947 0.4111 0.3317 0.2648 +66930TIP3 H112397 2.044 10.622 15.034 -0.2551 1.6223 -0.1635 +66930TIP3 H212398 2.015 10.648 14.888 0.6443 -0.8898 -0.8402 +66931TIP3 OH212399 3.046 4.448 14.702 -0.3715 -0.3153 -0.2953 +66931TIP3 H112400 3.113 4.439 14.769 -0.6616 -1.3628 -0.1210 +66931TIP3 H212401 3.092 4.484 14.626 0.0023 0.6674 0.3811 +66932TIP3 OH212402 11.249 0.510 9.775 0.4938 -0.5915 -0.0305 +66932TIP3 H112403 11.236 0.430 9.826 -0.1477 0.6162 1.8319 +66932TIP3 H212404 11.197 0.497 9.696 -1.1593 -1.2943 1.1036 +66933TIP3 OH212405 6.707 11.136 9.456 -0.2218 0.3342 0.2067 +66933TIP3 H112406 6.691 11.230 9.463 1.8703 0.7051 0.6695 +66933TIP3 H212407 6.725 11.121 9.363 -1.3111 0.2237 -0.0023 +66934TIP3 OH212408 5.633 2.451 10.682 -0.6475 0.5149 0.0438 +66934TIP3 H112409 5.704 2.390 10.663 -0.4966 0.1317 1.6924 +66934TIP3 H212410 5.674 2.538 10.682 -0.0556 0.2596 1.3931 +66935TIP3 OH212411 0.980 5.365 8.842 0.0260 -0.2739 -0.1535 +66935TIP3 H112412 0.944 5.446 8.808 0.0534 0.6678 1.8881 +66935TIP3 H212413 1.069 5.362 8.809 -0.2732 0.0430 -1.0046 +66936TIP3 OH212414 10.913 8.849 13.314 -0.0946 -0.1587 -0.2632 +66936TIP3 H112415 10.954 8.874 13.231 -0.0566 -1.1366 -0.5578 +66936TIP3 H212416 10.929 8.755 13.320 -3.1751 -0.8103 -0.8682 +66937TIP3 OH212417 7.514 7.647 8.874 -0.0994 0.1990 -0.0723 +66937TIP3 H112418 7.600 7.687 8.860 -0.0130 -0.2230 -0.8016 +66937TIP3 H212419 7.533 7.554 8.887 -0.4939 -0.0176 -0.9595 +66938TIP3 OH212420 9.982 10.160 15.415 0.3274 0.7752 0.0708 +66938TIP3 H112421 10.004 10.254 15.414 -0.3928 0.9541 -0.8153 +66938TIP3 H212422 9.891 10.157 15.385 0.3336 -0.2138 0.1245 +66939TIP3 OH212423 1.761 5.784 13.893 0.3010 0.2070 -0.1213 +66939TIP3 H112424 1.851 5.805 13.870 0.7904 -1.0926 0.5021 +66939TIP3 H212425 1.767 5.700 13.938 -1.2262 0.1081 -0.0557 +66940TIP3 OH212426 9.462 0.651 11.127 -0.0444 -0.3279 0.1102 +66940TIP3 H112427 9.513 0.571 11.113 1.0648 0.3668 0.0138 +66940TIP3 H212428 9.475 0.702 11.047 0.6790 0.6887 0.8484 +66941TIP3 OH212429 5.505 9.343 10.436 0.3002 -0.4988 0.1611 +66941TIP3 H112430 5.583 9.351 10.382 -0.7086 3.7959 -1.0620 +66941TIP3 H212431 5.439 9.305 10.377 0.4187 -0.1954 -0.1730 +66942TIP3 OH212432 2.527 11.329 8.553 -0.6346 0.4145 0.1209 +66942TIP3 H112433 2.578 11.254 8.521 -0.6676 0.2046 0.5616 +66942TIP3 H212434 2.521 11.387 8.477 -1.0957 -0.2810 -0.3889 +66943TIP3 OH212435 2.420 10.061 10.651 0.6730 0.2560 -0.1817 +66943TIP3 H112436 2.411 10.026 10.563 -1.1589 -0.0804 0.0948 +66943TIP3 H212437 2.367 10.140 10.652 0.2248 -0.0305 0.7447 +66944TIP3 OH212438 5.113 10.910 9.397 -0.0394 -0.0663 0.0886 +66944TIP3 H112439 5.098 10.877 9.485 0.3245 0.9876 0.5523 +66944TIP3 H212440 5.101 11.005 9.403 -0.7191 -0.0477 -1.1482 +66945TIP3 OH212441 0.582 11.464 10.574 0.4652 -0.0483 -0.1701 +66945TIP3 H112442 0.495 11.425 10.565 -0.9888 2.6244 0.8841 +66945TIP3 H212443 0.635 11.423 10.505 -2.2630 -0.1986 -2.3562 +66946TIP3 OH212444 6.715 5.934 12.486 0.1109 0.3807 -0.4835 +66946TIP3 H112445 6.752 5.967 12.404 1.0872 1.1729 0.2519 +66946TIP3 H212446 6.687 6.013 12.532 0.3093 -0.0021 0.3003 +66947TIP3 OH212447 2.546 4.087 9.822 0.0436 -0.0199 -0.6660 +66947TIP3 H112448 2.629 4.109 9.781 1.2221 -1.5418 0.7434 +66947TIP3 H212449 2.525 4.162 9.878 0.7581 0.1634 -0.6329 +66948TIP3 OH212450 1.417 4.741 7.729 0.5283 -0.8746 0.1256 +66948TIP3 H112451 1.326 4.714 7.714 0.1725 0.5020 -0.3764 +66948TIP3 H212452 1.410 4.829 7.766 1.6379 -1.1821 1.1043 +66949TIP3 OH212453 0.816 6.030 15.373 -0.3849 0.1614 -0.6988 +66949TIP3 H112454 0.877 6.046 15.444 -0.5656 0.5617 -0.6282 +66949TIP3 H212455 0.769 5.951 15.399 0.8658 -0.8054 -1.2833 +66950TIP3 OH212456 7.616 8.593 10.329 -0.1474 0.3288 -0.3229 +66950TIP3 H112457 7.639 8.510 10.287 -0.9166 -0.2307 0.3318 +66950TIP3 H212458 7.521 8.589 10.341 -0.2144 1.3488 -0.3617 +66951TIP3 OH212459 9.574 5.185 12.359 -0.1186 0.2975 0.4335 +66951TIP3 H112460 9.611 5.132 12.289 0.3395 1.3330 -0.1252 +66951TIP3 H212461 9.511 5.127 12.402 -0.2403 -0.4238 -0.6787 +66952TIP3 OH212462 7.995 6.708 8.539 0.6793 0.5989 -0.4212 +66952TIP3 H112463 7.913 6.751 8.562 1.8854 1.7240 2.2097 +66952TIP3 H212464 7.985 6.618 8.569 -0.0698 0.3089 -1.4636 +66953TIP3 OH212465 10.707 11.043 15.286 -0.2709 0.2389 -0.0753 +66953TIP3 H112466 10.774 11.016 15.350 -0.4115 2.4197 1.1109 +66953TIP3 H212467 10.753 11.043 15.202 1.5014 2.2743 0.7917 +66954TIP3 OH212468 5.237 3.963 12.407 0.3826 0.2434 -0.2781 +66954TIP3 H112469 5.254 3.904 12.480 0.8817 0.8777 0.1280 +66954TIP3 H212470 5.197 3.907 12.340 1.8145 -0.7854 -0.3183 +66955TIP3 OH212471 8.341 9.501 14.368 -0.0498 -0.6603 0.2411 +66955TIP3 H112472 8.306 9.490 14.456 -3.5581 0.0479 -0.9245 +66955TIP3 H212473 8.313 9.424 14.320 -1.0420 0.4492 -1.0418 +66956TIP3 OH212474 9.204 5.489 7.594 0.1455 0.1131 -0.3092 +66956TIP3 H112475 9.219 5.448 7.509 2.0044 -0.6820 0.3565 +66956TIP3 H212476 9.254 5.436 7.656 0.9329 2.1445 0.9034 +66957TIP3 OH212477 10.866 11.254 11.465 0.1370 0.7288 -0.1071 +66957TIP3 H112478 10.801 11.322 11.479 1.0870 1.6743 -0.1862 +66957TIP3 H212479 10.938 11.277 11.524 1.7439 1.5147 -2.2240 +66958TIP3 OH212480 6.237 2.873 15.054 -0.3345 0.5394 -0.1613 +66958TIP3 H112481 6.187 2.815 14.997 1.4907 -0.1064 -1.1856 +66958TIP3 H212482 6.325 2.876 15.014 0.6567 1.0488 1.9299 +66959TIP3 OH212483 0.779 6.864 7.851 -0.0913 -0.2796 -0.1076 +66959TIP3 H112484 0.846 6.927 7.875 0.5581 -0.6202 -0.9684 +66959TIP3 H212485 0.724 6.910 7.788 -0.3979 -0.1548 0.2451 +66960TIP3 OH212486 11.035 9.153 11.668 -0.2301 -0.7259 0.1704 +66960TIP3 H112487 11.011 9.076 11.720 -0.2636 -0.9905 -0.2327 +66960TIP3 H212488 10.957 9.207 11.667 -0.1294 -0.5709 0.6624 +66961TIP3 OH212489 3.076 1.338 10.715 0.8708 -0.3042 0.4166 +66961TIP3 H112490 2.998 1.327 10.769 -0.3916 1.1909 -1.0209 +66961TIP3 H212491 3.104 1.428 10.731 2.8124 -1.0243 1.4722 +66962TIP3 OH212492 9.536 4.857 11.057 0.7951 0.2975 0.0669 +66962TIP3 H112493 9.529 4.930 11.118 -1.8160 1.5847 -1.5789 +66962TIP3 H212494 9.479 4.881 10.984 0.5331 -2.9972 -0.9921 +66963TIP3 OH212495 2.953 0.168 8.322 -0.6148 0.5566 -0.6091 +66963TIP3 H112496 2.977 0.256 8.292 -1.4910 1.4106 1.0563 +66963TIP3 H212497 3.036 0.122 8.331 0.2395 2.3276 1.7031 +66964TIP3 OH212498 4.195 4.713 11.800 -0.6675 -0.2762 -0.3738 +66964TIP3 H112499 4.259 4.743 11.865 -0.6581 -0.5217 -0.2692 +66964TIP3 H212500 4.157 4.794 11.765 0.3495 -0.1033 -1.1034 +66965TIP3 OH212501 3.724 11.283 14.247 -0.2455 -0.2446 -0.3610 +66965TIP3 H112502 3.717 11.365 14.199 -0.2386 1.7443 2.7257 +66965TIP3 H212503 3.814 11.254 14.233 0.4744 1.5615 0.2901 +66966TIP3 OH212504 10.976 1.672 11.814 0.6081 -0.0345 0.1519 +66966TIP3 H112505 11.034 1.741 11.846 0.1775 0.2925 0.2429 +66966TIP3 H212506 10.890 1.714 11.810 0.7678 0.2147 -2.2363 +66967TIP3 OH212507 9.733 9.306 9.295 0.4102 -0.2379 -0.0839 +66967TIP3 H112508 9.697 9.389 9.327 1.1852 -0.5621 1.7941 +66967TIP3 H212509 9.804 9.332 9.236 1.6712 0.5198 1.6732 +66968TIP3 OH212510 9.025 11.197 10.208 -0.4463 -0.1347 -0.0340 +66968TIP3 H112511 9.099 11.246 10.242 -0.8314 0.1723 0.3611 +66968TIP3 H212512 9.065 11.132 10.149 0.3165 -1.2755 1.6657 +66969TIP3 OH212513 8.888 9.813 9.295 -0.2348 -0.0717 -0.0452 +66969TIP3 H112514 8.906 9.814 9.201 1.1488 3.9671 0.0981 +66969TIP3 H212515 8.795 9.836 9.301 -0.2402 0.0180 -0.4203 +66970TIP3 OH212516 1.422 10.496 12.004 0.1673 0.0976 -1.0491 +66970TIP3 H112517 1.345 10.540 11.968 -0.1520 -0.3736 -0.9434 +66970TIP3 H212518 1.432 10.533 12.092 0.0996 0.2050 -1.0858 +66971TIP3 OH212519 1.250 4.345 11.634 -0.6032 0.1814 0.0272 +66971TIP3 H112520 1.261 4.311 11.545 -0.6685 0.0957 0.0514 +66971TIP3 H212521 1.156 4.366 11.640 -0.7438 -0.5200 0.3273 +66972TIP3 OH212522 5.615 11.327 13.503 0.9235 0.5909 0.6085 +66972TIP3 H112523 5.624 11.422 13.509 -1.8430 0.9633 0.1486 +66972TIP3 H212524 5.525 11.309 13.532 0.9714 -1.7630 -0.4272 +66973TIP3 OH212525 6.568 1.362 20.882 0.3415 0.2230 0.7632 +66973TIP3 H112526 6.589 1.432 20.820 1.7647 -0.3986 0.5006 +66973TIP3 H212527 6.614 1.387 20.963 1.1124 -0.5308 0.5753 +66974TIP3 OH212528 8.135 3.563 14.733 0.0889 0.4404 -0.5296 +66974TIP3 H112529 8.099 3.557 14.644 0.4914 1.8970 -0.8061 +66974TIP3 H212530 8.222 3.524 14.726 -0.3181 -0.5044 -0.4967 +66975TIP3 OH212531 5.835 3.783 10.540 0.1629 0.6701 0.0345 +66975TIP3 H112532 5.794 3.797 10.454 -3.7529 -0.0559 1.5770 +66975TIP3 H212533 5.799 3.700 10.570 5.0446 -1.5785 0.6358 +66976TIP3 OH212534 3.120 3.262 12.273 0.4214 0.6086 0.5360 +66976TIP3 H112535 3.078 3.346 12.253 1.1967 0.5201 -1.6514 +66976TIP3 H212536 3.050 3.210 12.312 -0.6730 1.5271 -0.1284 +66977TIP3 OH212537 5.215 8.415 8.756 -0.1830 0.5332 0.5245 +66977TIP3 H112538 5.305 8.412 8.788 0.3071 -0.9264 -0.8341 +66977TIP3 H212539 5.179 8.495 8.793 1.0240 0.1242 2.7799 +66978TIP3 OH212540 1.866 6.520 9.594 0.0658 0.1724 -0.2333 +66978TIP3 H112541 1.897 6.491 9.508 -0.4571 -1.3469 0.0702 +66978TIP3 H212542 1.793 6.462 9.614 -0.9321 1.6125 0.4982 +66979TIP3 OH212543 3.913 8.265 11.897 -0.0776 0.6912 0.6767 +66979TIP3 H112544 3.843 8.328 11.879 -0.7937 -1.0059 -3.8347 +66979TIP3 H212545 3.994 8.314 11.882 -0.6253 0.6878 -3.2587 +66980TIP3 OH212546 11.457 10.889 9.644 0.2135 0.1024 -0.7848 +66980TIP3 H112547 11.470 10.963 9.702 1.5999 -1.1217 0.5754 +66980TIP3 H212548 11.381 10.912 9.591 0.1020 2.1036 0.1612 +66981TIP3 OH212549 3.735 6.852 14.222 -0.5922 0.0943 -0.0989 +66981TIP3 H112550 3.772 6.802 14.149 -0.7151 -0.0355 -0.0709 +66981TIP3 H212551 3.751 6.798 14.299 1.7927 1.3098 0.3638 +66982TIP3 OH212552 6.344 5.389 10.559 0.1021 0.3708 -0.5946 +66982TIP3 H112553 6.346 5.333 10.636 0.6671 0.3969 -0.5870 +66982TIP3 H212554 6.385 5.471 10.587 -0.9213 0.8804 -0.5452 +66983TIP3 OH212555 3.959 6.258 10.069 -0.0232 -0.0450 -0.0533 +66983TIP3 H112556 4.022 6.263 9.998 0.5294 -1.6316 0.2786 +66983TIP3 H212557 3.965 6.343 10.113 1.4373 0.0493 -0.3947 +66984TIP3 OH212558 6.472 5.719 14.046 -0.0188 -0.1600 -0.3366 +66984TIP3 H112559 6.445 5.649 13.985 -2.2047 -0.3506 0.7467 +66984TIP3 H212560 6.487 5.795 13.990 -3.0182 -0.0250 -1.1434 +66985TIP3 OH212561 8.678 6.697 15.520 0.4846 -0.1250 -0.2060 +66985TIP3 H112562 8.641 6.614 15.552 1.3615 -1.4583 -2.3877 +66985TIP3 H212563 8.700 6.745 15.599 0.0302 -2.0303 1.1589 +66986TIP3 OH212564 9.908 7.231 11.055 -0.2054 -0.1443 -0.1371 +66986TIP3 H112565 9.893 7.150 11.104 -0.4620 0.3697 0.6576 +66986TIP3 H212566 9.991 7.265 11.088 -0.6336 0.4732 0.3433 +66987TIP3 OH212567 10.346 9.213 14.041 0.1624 0.2196 0.2641 +66987TIP3 H112568 10.388 9.219 13.955 1.1085 0.1309 0.7109 +66987TIP3 H212569 10.255 9.237 14.025 0.5912 1.3779 -0.5480 +66988TIP3 OH212570 6.040 7.427 3.205 0.5763 0.6575 0.0887 +66988TIP3 H112571 6.045 7.523 3.202 1.7118 0.6503 0.9603 +66988TIP3 H212572 6.046 7.406 3.298 3.0925 -0.3512 -0.2265 +66989TIP3 OH212573 6.746 10.975 11.922 -0.0815 0.2450 -0.3221 +66989TIP3 H112574 6.764 11.066 11.899 1.5665 -0.0179 -0.1295 +66989TIP3 H212575 6.804 10.955 11.995 -0.0181 -1.1238 -0.7026 +66990TIP3 OH212576 2.719 0.184 12.109 -0.3035 0.0740 0.5341 +66990TIP3 H112577 2.663 0.255 12.140 -0.0046 -0.0572 1.4064 +66990TIP3 H212578 2.805 0.224 12.097 0.2693 -0.4444 2.5648 +66991TIP3 OH212579 10.580 5.094 13.088 -0.5407 0.2717 0.7778 +66991TIP3 H112580 10.623 5.178 13.102 -0.3847 0.2288 0.5664 +66991TIP3 H212581 10.607 5.068 13.000 -1.0324 0.2583 0.6331 +66992TIP3 OH212582 8.756 7.906 9.510 -0.1253 -0.0953 -0.0525 +66992TIP3 H112583 8.711 7.969 9.567 0.5353 1.0500 -0.7513 +66992TIP3 H212584 8.844 7.898 9.547 -0.2044 -0.6146 0.0275 +66993TIP3 OH212585 7.121 6.976 13.370 -0.3138 0.4371 -0.4484 +66993TIP3 H112586 7.217 6.969 13.366 -0.3409 -0.8967 0.4890 +66993TIP3 H212587 7.090 6.886 13.358 -1.2242 0.0164 3.5334 +66994TIP3 OH212588 10.700 10.740 9.683 0.2220 0.3806 0.2063 +66994TIP3 H112589 10.689 10.645 9.680 2.1157 0.1417 -0.8005 +66994TIP3 H212590 10.782 10.753 9.730 -0.7129 1.6147 1.5699 +66995TIP3 OH212591 8.675 9.506 12.060 0.1071 0.4543 -0.0372 +66995TIP3 H112592 8.630 9.587 12.035 0.0569 0.1831 -0.8663 +66995TIP3 H212593 8.677 9.507 12.156 -0.6405 1.0272 -0.0256 +66996TIP3 OH212594 10.949 3.467 7.014 -0.6585 -0.0287 -0.1017 +66996TIP3 H112595 10.973 3.375 7.010 0.2701 0.1638 0.7141 +66996TIP3 H212596 11.032 3.514 7.025 -1.2523 0.7746 1.1704 +66997TIP3 OH212597 4.519 1.419 12.677 0.1154 0.1673 0.3579 +66997TIP3 H112598 4.580 1.475 12.725 1.0156 0.9321 -1.5994 +66997TIP3 H212599 4.450 1.478 12.647 -0.8113 -0.4279 1.2213 +66998TIP3 OH212600 2.972 4.016 9.385 0.1955 0.1032 -0.8406 +66998TIP3 H112601 3.022 4.088 9.347 -0.7191 0.4663 -1.4013 +66998TIP3 H212602 2.880 4.043 9.376 -0.1698 -1.1393 -1.0933 +66999TIP3 OH212603 3.416 7.095 8.674 0.3191 -0.4547 0.3937 +66999TIP3 H112604 3.439 7.022 8.617 -1.1370 -1.7390 1.3704 +66999TIP3 H212605 3.382 7.162 8.614 0.9140 -0.8830 -0.4433 +67000TIP3 OH212606 0.601 5.338 9.976 -0.4925 0.0647 0.4104 +67000TIP3 H112607 0.539 5.378 10.038 -1.2920 -0.5353 0.0230 +67000TIP3 H212608 0.570 5.366 9.890 -0.8030 -1.0012 0.1620 +67001TIP3 OH212609 0.919 4.633 11.643 -0.4551 -0.1108 -0.2651 +67001TIP3 H112610 0.848 4.656 11.703 -1.4121 -1.4735 -0.8217 +67001TIP3 H212611 0.917 4.537 11.639 0.7657 -0.1235 -1.0630 +67002TIP3 OH212612 4.298 11.200 12.860 -0.5682 -0.0412 -0.4136 +67002TIP3 H112613 4.361 11.272 12.863 -0.2822 -0.2799 -0.6285 +67002TIP3 H212614 4.260 11.204 12.772 -3.1400 2.0194 0.6337 +67003TIP3 OH212615 1.300 10.237 10.516 0.3221 -0.3061 -0.3213 +67003TIP3 H112616 1.359 10.214 10.587 1.1364 0.5459 -0.6931 +67003TIP3 H212617 1.212 10.225 10.553 0.7188 0.7735 1.0642 +67004TIP3 OH212618 11.119 0.995 9.168 -0.1853 -0.4201 -0.6269 +67004TIP3 H112619 11.070 0.924 9.211 -1.5471 0.7486 -0.1879 +67004TIP3 H212620 11.059 1.029 9.102 0.5208 0.2349 -0.9391 +67005TIP3 OH212621 6.919 11.336 11.161 0.1215 0.0028 0.1709 +67005TIP3 H112622 6.938 11.332 11.255 0.7590 2.3345 0.1938 +67005TIP3 H212623 6.852 11.404 11.153 0.3747 0.1261 -1.0871 +67006TIP3 OH212624 8.485 6.381 10.580 -0.0506 -0.0624 0.6666 +67006TIP3 H112625 8.510 6.382 10.673 1.7554 -1.9593 0.2879 +67006TIP3 H212626 8.568 6.386 10.533 -0.8903 0.1099 -0.8547 +67007TIP3 OH212627 10.931 8.563 13.318 0.3536 -0.0413 -0.1744 +67007TIP3 H112628 10.843 8.551 13.280 0.2154 0.9298 -0.1792 +67007TIP3 H212629 10.923 8.529 13.407 0.3576 -1.2284 -0.5981 +67008TIP3 OH212630 9.727 1.777 13.143 -0.0291 0.3216 0.1792 +67008TIP3 H112631 9.741 1.817 13.229 2.9759 0.2070 -0.1413 +67008TIP3 H212632 9.638 1.802 13.119 -0.3578 1.7843 2.5706 +67009TIP3 OH212633 2.797 5.018 7.517 -0.7162 0.2278 -0.7521 +67009TIP3 H112634 2.805 4.955 7.588 -2.6262 0.8776 0.0907 +67009TIP3 H212635 2.826 4.971 7.439 -2.2520 -1.7456 -0.1852 +67010TIP3 OH212636 7.737 7.162 15.705 -0.1160 0.8548 0.3559 +67010TIP3 H112637 7.699 7.218 15.774 -0.9685 0.5021 0.1848 +67010TIP3 H212638 7.783 7.093 15.753 0.5755 1.4582 0.5702 +67011TIP3 OH212639 8.690 2.877 14.570 -0.2131 -0.0153 -0.3687 +67011TIP3 H112640 8.747 2.841 14.503 0.2340 1.9208 -1.1058 +67011TIP3 H212641 8.746 2.886 14.648 0.1446 0.6554 -0.6961 +67012TIP3 OH212642 10.226 9.897 11.534 0.6716 -0.2439 0.7030 +67012TIP3 H112643 10.148 9.920 11.585 0.7760 -0.6516 1.0502 +67012TIP3 H212644 10.286 9.971 11.546 -0.0466 0.5606 -0.3972 +67013TIP3 OH212645 5.771 2.505 9.663 -0.7728 -0.3425 -0.1909 +67013TIP3 H112646 5.727 2.576 9.709 -0.5963 -0.4098 0.0787 +67013TIP3 H212647 5.799 2.545 9.580 0.1940 0.1766 0.3671 +67014TIP3 OH212648 0.413 3.735 12.338 -0.1874 0.1687 0.4054 +67014TIP3 H112649 0.450 3.822 12.352 0.9687 -0.0757 -0.8902 +67014TIP3 H212650 0.355 3.746 12.263 -0.5956 -0.0461 0.6854 +67015TIP3 OH212651 3.746 0.525 12.134 0.1894 0.0750 -0.2285 +67015TIP3 H112652 3.690 0.532 12.057 1.6468 -0.2216 -1.3534 +67015TIP3 H212653 3.687 0.496 12.204 -0.9738 -0.5940 -1.4440 +67016TIP3 OH212654 7.416 8.931 8.826 -0.3470 0.1165 0.5799 +67016TIP3 H112655 7.321 8.927 8.837 -0.4128 1.0255 0.3818 +67016TIP3 H212656 7.450 8.872 8.893 -1.0256 0.2912 1.0906 +67017TIP3 OH212657 3.385 6.870 12.741 -0.0659 0.2521 -0.4750 +67017TIP3 H112658 3.402 6.921 12.820 2.0608 -2.6160 1.1522 +67017TIP3 H212659 3.472 6.844 12.711 -0.9635 -3.0184 -0.6372 +67018TIP3 OH212660 8.464 1.666 10.186 0.1717 0.3818 -0.6448 +67018TIP3 H112661 8.410 1.626 10.254 -0.4917 -0.1417 -1.4615 +67018TIP3 H212662 8.549 1.681 10.229 0.1928 -1.1638 -0.0604 +67019TIP3 OH212663 10.395 0.725 12.808 -0.5238 -0.0159 0.5913 +67019TIP3 H112664 10.316 0.684 12.773 0.1907 -0.0389 -1.0665 +67019TIP3 H212665 10.444 0.653 12.848 -0.5424 -0.3099 0.0939 +67020TIP3 OH212666 4.364 1.516 9.749 0.1457 0.1856 0.2206 +67020TIP3 H112667 4.410 1.561 9.679 -0.9008 -0.1479 -0.7177 +67020TIP3 H212668 4.432 1.472 9.799 1.0143 1.3679 0.1097 +67021TIP3 OH212669 11.044 9.445 10.458 -0.3946 -0.7902 -0.0621 +67021TIP3 H112670 11.079 9.365 10.419 -0.5376 0.0196 -1.9534 +67021TIP3 H212671 11.018 9.499 10.383 -1.7013 0.4112 1.1936 +67022TIP3 OH212672 0.930 4.000 13.502 -0.1014 -0.0349 0.1813 +67022TIP3 H112673 0.962 4.000 13.411 0.1694 -0.2123 0.2746 +67022TIP3 H212674 0.943 4.090 13.531 -0.0790 -0.0050 0.0799 +67023TIP3 OH212675 9.684 6.231 15.191 0.2143 -0.4016 0.3847 +67023TIP3 H112676 9.606 6.187 15.226 -0.6740 0.8125 0.0100 +67023TIP3 H212677 9.727 6.269 15.268 -1.1045 1.2783 0.3500 +67024TIP3 OH212678 3.060 1.103 8.929 0.3499 -0.4459 0.8408 +67024TIP3 H112679 2.971 1.129 8.907 0.7760 -1.6567 -3.0780 +67024TIP3 H212680 3.109 1.110 8.847 3.4137 -1.7187 2.3677 +67025TIP3 OH212681 4.624 5.667 10.656 0.2556 -0.0151 0.0689 +67025TIP3 H112682 4.659 5.608 10.723 0.2469 0.9202 0.9218 +67025TIP3 H212683 4.641 5.754 10.690 -0.8700 0.4778 -0.5779 +67026TIP3 OH212684 5.575 5.396 13.926 0.3948 -0.5833 -0.3718 +67026TIP3 H112685 5.527 5.328 13.878 -0.8179 1.8312 -2.9034 +67026TIP3 H212686 5.647 5.419 13.867 -0.4360 1.6567 -0.6151 +67027TIP3 OH212687 8.511 3.254 15.781 -0.2525 -0.7700 -0.3557 +67027TIP3 H112688 8.490 3.345 15.800 0.3531 -0.4464 -1.1796 +67027TIP3 H212689 8.536 3.216 15.866 -2.9165 -0.8804 0.4925 +67028TIP3 OH212690 6.182 6.839 8.461 0.7036 -0.2705 -0.6411 +67028TIP3 H112691 6.148 6.751 8.443 0.8910 -0.1023 -1.9494 +67028TIP3 H212692 6.273 6.824 8.488 0.8225 -0.4816 -1.1283 +67029TIP3 OH212693 0.217 9.241 15.811 0.2492 -0.3073 0.3761 +67029TIP3 H112694 0.134 9.216 15.770 -0.0065 2.1477 -0.8043 +67029TIP3 H212695 0.216 9.198 15.896 -1.7830 -1.1311 -0.0153 +67030TIP3 OH212696 6.015 4.256 12.490 -1.0385 0.4957 0.0292 +67030TIP3 H112697 5.964 4.245 12.410 0.6755 -0.2634 -1.0207 +67030TIP3 H212698 5.986 4.184 12.547 -0.5076 -0.4990 -0.9216 +67031TIP3 OH212699 9.922 4.898 9.862 -0.0583 0.2571 0.0486 +67031TIP3 H112700 9.853 4.866 9.805 0.0666 -0.2000 0.1483 +67031TIP3 H212701 10.002 4.859 9.827 0.9354 4.3618 -2.9357 +67032TIP3 OH212702 8.519 2.251 9.689 -0.1968 -0.5120 -0.1779 +67032TIP3 H112703 8.564 2.325 9.648 -0.6173 -0.9881 -1.5593 +67032TIP3 H212704 8.520 2.271 9.782 0.9634 0.5331 -0.3880 +67033TIP3 OH212705 4.980 1.024 8.699 -0.3260 -0.2330 -0.5899 +67033TIP3 H112706 5.064 0.979 8.699 0.2472 0.8044 -0.3834 +67033TIP3 H212707 4.930 0.984 8.770 0.4812 0.0208 0.1328 +67034TIP3 OH212708 5.682 10.898 7.888 -0.4659 0.2842 0.0948 +67034TIP3 H112709 5.740 10.849 7.831 -0.2623 2.2937 -1.5197 +67034TIP3 H212710 5.597 10.855 7.878 -0.2679 0.1539 -1.1652 +67035TIP3 OH212711 8.972 5.305 12.495 -0.1210 -0.1561 -0.3419 +67035TIP3 H112712 8.892 5.294 12.547 -1.5262 1.8712 -1.9070 +67035TIP3 H212713 8.972 5.231 12.434 0.3124 -1.2678 0.9663 +67036TIP3 OH212714 2.260 7.414 10.045 0.1813 -0.2480 -0.0416 +67036TIP3 H112715 2.188 7.354 10.066 -0.6009 0.2940 -1.0807 +67036TIP3 H212716 2.332 7.357 10.019 0.1835 -0.8043 1.1051 +67037TIP3 OH212717 2.970 3.157 9.386 0.5765 -0.4529 0.1237 +67037TIP3 H112718 2.967 3.067 9.417 -1.2680 0.0544 1.5712 +67037TIP3 H212719 2.977 3.210 9.465 -0.4667 0.7411 -0.5476 +67038TIP3 OH212720 3.282 4.981 10.398 -0.3318 -0.1013 0.0834 +67038TIP3 H112721 3.236 5.057 10.435 0.1159 0.0950 0.2334 +67038TIP3 H212722 3.262 4.910 10.459 -2.0789 -0.5149 -0.8847 +67039TIP3 OH212723 9.196 10.973 14.725 -0.0943 0.5599 -0.1586 +67039TIP3 H112724 9.129 11.010 14.668 -0.0188 2.1612 0.7409 +67039TIP3 H212725 9.150 10.955 14.807 0.4874 1.3676 0.3586 +67040TIP3 OH212726 10.567 1.894 12.248 0.4111 -0.5781 0.5859 +67040TIP3 H112727 10.586 1.981 12.213 -1.2360 0.4162 1.9978 +67040TIP3 H212728 10.653 1.855 12.265 1.1782 0.5836 -0.4578 +67041TIP3 OH212729 3.883 2.200 13.950 -0.2105 -0.2754 -0.0554 +67041TIP3 H112730 3.932 2.118 13.944 -0.5501 -0.4797 -0.0735 +67041TIP3 H212731 3.912 2.240 14.032 0.8476 0.1746 -0.6300 +67042TIP3 OH212732 5.710 8.207 14.028 -0.0654 0.0335 -0.7779 +67042TIP3 H112733 5.674 8.291 14.002 -0.2547 -0.3681 -1.8916 +67042TIP3 H212734 5.732 8.164 13.945 1.5506 -0.3513 -0.1809 +67043TIP3 OH212735 2.918 11.579 13.316 -0.3881 -0.8652 0.3263 +67043TIP3 H112736 3.009 11.557 13.296 -0.4950 -2.4776 1.4231 +67043TIP3 H212737 2.876 11.590 13.231 0.8180 -0.1082 -0.1903 +67044TIP3 OH212738 0.610 0.204 9.361 -0.1225 -0.1626 0.4706 +67044TIP3 H112739 0.608 0.170 9.271 -0.4398 0.0037 0.4140 +67044TIP3 H212740 0.671 0.278 9.356 0.7518 -0.8546 0.6477 +67045TIP3 OH212741 7.547 0.223 11.366 -0.0837 0.2449 0.2729 +67045TIP3 H112742 7.548 0.276 11.286 -0.0540 0.5285 0.4597 +67045TIP3 H212743 7.522 0.136 11.336 -1.3234 0.6289 0.1296 +67046TIP3 OH212744 2.698 6.799 15.575 -0.3672 -0.1164 0.0818 +67046TIP3 H112745 2.784 6.834 15.598 -1.5525 2.4884 0.8197 +67046TIP3 H212746 2.675 6.843 15.494 -1.7230 0.5224 0.7912 +67047TIP3 OH212747 3.416 5.827 15.441 -0.2460 0.1595 -0.1160 +67047TIP3 H112748 3.354 5.893 15.471 1.2040 2.2011 -1.3535 +67047TIP3 H212749 3.482 5.822 15.510 0.2673 0.9115 -0.5395 +67048TIP3 OH212750 5.015 7.933 12.673 -0.0039 -0.4275 -0.2932 +67048TIP3 H112751 4.976 7.884 12.745 0.0285 -0.3335 -0.2113 +67048TIP3 H212752 5.109 7.930 12.690 -0.0459 0.3543 0.1639 +67049TIP3 OH212753 1.812 10.277 13.739 0.4670 0.4207 0.1212 +67049TIP3 H112754 1.906 10.275 13.722 0.1503 0.2053 -1.8193 +67049TIP3 H212755 1.802 10.234 13.824 2.2434 1.8801 1.1537 +67050TIP3 OH212756 7.862 11.203 14.273 -0.1410 0.0833 -0.1589 +67050TIP3 H112757 7.773 11.212 14.239 -0.8833 1.5262 1.9689 +67050TIP3 H212758 7.880 11.285 14.319 2.1143 -0.3657 -0.0886 +67051TIP3 OH212759 8.599 2.824 10.417 0.0116 0.0987 0.1321 +67051TIP3 H112760 8.639 2.909 10.394 1.5003 -0.7413 -0.5571 +67051TIP3 H212761 8.561 2.838 10.503 -1.2288 1.9295 -0.6419 +67052TIP3 OH212762 5.920 11.160 14.604 -0.1713 -0.0207 -0.1460 +67052TIP3 H112763 5.825 11.161 14.588 -0.1754 -0.1539 -0.1300 +67052TIP3 H212764 5.933 11.087 14.664 -0.0349 -0.1083 -0.2841 +67053TIP3 OH212765 7.928 8.814 13.610 -0.4190 0.1898 -0.1145 +67053TIP3 H112766 7.977 8.737 13.636 -1.5585 -0.4687 0.1575 +67053TIP3 H212767 7.837 8.785 13.609 -0.7687 1.2483 -1.0507 +67054TIP3 OH212768 8.868 0.264 12.472 -0.1105 0.2154 -0.2379 +67054TIP3 H112769 8.930 0.290 12.540 0.4223 -0.3518 -0.5027 +67054TIP3 H212770 8.782 0.277 12.512 0.1538 1.3053 0.0224 +67055TIP3 OH212771 6.950 3.253 9.467 -0.4283 0.1943 0.5476 +67055TIP3 H112772 6.970 3.205 9.547 -2.4638 1.1512 1.6946 +67055TIP3 H212773 6.884 3.201 9.423 -0.7814 0.6562 0.5186 +67056TIP3 OH212774 1.137 10.448 8.307 0.1122 -0.0151 0.2112 +67056TIP3 H112775 1.166 10.538 8.289 -1.0971 1.0119 2.9192 +67056TIP3 H212776 1.196 10.416 8.375 0.7484 -1.4791 -0.9638 +67057TIP3 OH212777 8.651 4.199 13.925 -0.4612 -0.2456 -0.1139 +67057TIP3 H112778 8.610 4.113 13.910 -1.1830 0.0969 -0.1491 +67057TIP3 H212779 8.709 4.211 13.850 -1.8683 0.1716 -1.1716 +67058TIP3 OH212780 8.373 6.128 10.503 0.2673 -0.2464 0.3628 +67058TIP3 H112781 8.294 6.112 10.555 0.6276 -4.1663 0.0316 +67058TIP3 H212782 8.411 6.208 10.539 -2.2861 0.1389 2.4637 +67059TIP3 OH212783 1.091 3.059 14.170 0.6431 -0.1939 1.1832 +67059TIP3 H112784 1.142 3.136 14.195 1.2647 -0.5061 0.9073 +67059TIP3 H212785 1.136 2.985 14.211 0.4000 -0.4716 0.9568 +67060TIP3 OH212786 0.056 5.579 13.178 -0.1406 0.0464 -0.8240 +67060TIP3 H112787 0.053 5.504 13.118 -0.1787 -1.6693 1.2267 +67060TIP3 H212788 0.147 5.582 13.207 -0.0132 1.1730 -1.2817 +67061TIP3 OH212789 1.155 3.953 12.299 -0.3603 -0.3499 0.0446 +67061TIP3 H112790 1.194 3.893 12.363 -0.5895 0.8991 1.4034 +67061TIP3 H212791 1.230 4.004 12.266 -0.3813 -0.2565 0.1390 +67062TIP3 OH212792 4.883 0.401 11.637 -0.1103 0.1453 -0.3843 +67062TIP3 H112793 4.895 0.494 11.658 2.9337 0.2533 -2.0229 +67062TIP3 H212794 4.843 0.401 11.551 1.9492 0.0585 -1.3931 +67063TIP3 OH212795 5.973 2.087 9.902 0.0553 -0.0401 0.7295 +67063TIP3 H112796 6.017 2.053 9.824 2.4219 2.6232 0.7231 +67063TIP3 H212797 5.913 2.018 9.929 0.8084 -1.9565 -2.1246 +67064TIP3 OH212798 9.939 0.485 11.762 0.0123 0.3182 -0.0387 +67064TIP3 H112799 9.997 0.412 11.739 1.0422 0.4111 2.1002 +67064TIP3 H212800 9.951 0.497 11.856 -0.6209 2.8532 -0.2190 +67065TIP3 OH212801 9.349 6.631 9.492 0.2217 0.4398 0.1196 +67065TIP3 H112802 9.317 6.637 9.583 -1.1499 -3.7405 0.1097 +67065TIP3 H212803 9.434 6.586 9.500 1.1401 1.9555 -0.6267 +67066TIP3 OH212804 0.473 1.841 9.105 0.5332 -0.6673 0.0226 +67066TIP3 H112805 0.401 1.832 9.166 -0.3060 0.5756 -0.7492 +67066TIP3 H212806 0.501 1.750 9.087 1.7607 -1.0581 3.2604 +67067TIP3 OH212807 4.552 4.776 13.083 -0.3324 -0.0582 -0.1412 +67067TIP3 H112808 4.507 4.740 13.006 -1.7192 0.3137 0.4470 +67067TIP3 H212809 4.643 4.786 13.056 -0.4004 -1.6979 -1.1057 +67068TIP3 OH212810 2.427 5.490 9.463 -0.2804 -1.0671 0.6163 +67068TIP3 H112811 2.453 5.581 9.445 1.8641 -1.5962 0.7992 +67068TIP3 H212812 2.448 5.443 9.382 0.4958 -1.7455 1.2031 +67069TIP3 OH212813 10.698 7.334 12.936 -0.3200 0.1170 -0.1746 +67069TIP3 H112814 10.735 7.299 12.855 -2.1374 1.5232 -1.6880 +67069TIP3 H212815 10.770 7.381 12.977 0.4116 0.0845 -1.3891 +67070TIP3 OH212816 2.286 5.716 9.281 0.3297 0.0437 0.2302 +67070TIP3 H112817 2.327 5.789 9.329 0.1519 1.5409 -1.7751 +67070TIP3 H212818 2.328 5.718 9.195 -0.2749 -1.7441 -0.1343 +67071TIP3 OH212819 1.034 0.469 13.588 0.1421 -0.4012 0.0110 +67071TIP3 H112820 0.956 0.518 13.559 -0.0864 -0.0179 1.2290 +67071TIP3 H212821 1.084 0.533 13.640 0.0991 -1.3021 1.1909 +67072TIP3 OH212822 10.170 2.336 12.916 0.1378 -1.0256 -0.2504 +67072TIP3 H112823 10.177 2.310 13.008 0.2476 -1.7817 -0.4692 +67072TIP3 H212824 10.082 2.371 12.908 0.6522 0.5291 0.5116 +67073TIP3 OH212825 6.396 0.095 10.873 -0.2941 0.5453 -0.7271 +67073TIP3 H112826 6.464 0.029 10.860 -1.1250 -0.2600 -1.1214 +67073TIP3 H212827 6.393 0.108 10.968 -0.4309 -0.3418 -0.5980 +67074TIP3 OH212828 1.060 1.512 8.581 0.3524 -0.5548 0.5417 +67074TIP3 H112829 1.095 1.449 8.518 -0.2042 -1.4928 1.1526 +67074TIP3 H212830 1.044 1.591 8.529 -0.1568 -1.3267 -0.5022 +67075TIP3 OH212831 10.605 7.633 13.625 -0.4407 -0.1705 -0.0305 +67075TIP3 H112832 10.557 7.706 13.587 0.4305 -0.1075 -1.0728 +67075TIP3 H212833 10.696 7.662 13.626 -0.2065 -0.8950 0.3833 +67076TIP3 OH212834 7.990 5.225 12.246 0.8727 -0.3491 -0.5292 +67076TIP3 H112835 8.005 5.139 12.206 0.3031 -0.6548 -0.0880 +67076TIP3 H212836 8.058 5.281 12.207 0.4675 -0.6815 -1.7669 +67077TIP3 OH212837 10.561 3.653 9.564 -0.1918 -0.2044 -0.4371 +67077TIP3 H112838 10.555 3.733 9.512 2.0253 -0.6145 -1.4666 +67077TIP3 H212839 10.561 3.682 9.655 0.1834 0.9321 -0.7925 +67078TIP3 OH212840 9.540 1.762 15.361 -0.3572 0.1173 -0.0482 +67078TIP3 H112841 9.597 1.711 15.419 -0.5218 -1.1949 -1.0014 +67078TIP3 H212842 9.452 1.729 15.378 -0.8759 1.9729 1.2428 +67079TIP3 OH212843 4.856 7.772 7.756 -0.1274 -0.0302 -0.0514 +67079TIP3 H112844 4.780 7.813 7.714 -0.7333 -0.6935 0.3802 +67079TIP3 H212845 4.912 7.846 7.780 -0.4382 0.4471 -0.7411 +67080TIP3 OH212846 9.530 1.976 10.311 -0.1590 -0.1542 0.7897 +67080TIP3 H112847 9.606 1.943 10.358 -0.6378 -0.8189 1.1150 +67080TIP3 H212848 9.471 1.901 10.305 -0.5642 0.2099 0.0749 +67081TIP3 OH212849 9.804 1.467 9.966 0.2931 -0.0869 0.3051 +67081TIP3 H112850 9.835 1.510 9.886 2.0076 -2.6605 -0.5349 +67081TIP3 H212851 9.884 1.433 10.008 -0.6582 0.3904 2.6657 +67082TIP3 OH212852 10.610 8.812 7.606 -0.0722 -0.3312 0.0353 +67082TIP3 H112853 10.598 8.758 7.528 -0.8730 -0.5530 0.3018 +67082TIP3 H212854 10.627 8.749 7.676 0.6183 -0.1344 0.0461 +67083TIP3 OH212855 8.526 3.909 12.627 -0.2373 -0.3246 -0.3051 +67083TIP3 H112856 8.506 3.983 12.684 -2.9132 -0.5733 -0.8113 +67083TIP3 H212857 8.443 3.863 12.617 0.5086 -1.2651 -3.0105 +67084TIP3 OH212858 7.337 4.593 14.556 0.3136 -0.5132 0.3489 +67084TIP3 H112859 7.349 4.631 14.469 0.6758 -0.1179 0.5680 +67084TIP3 H212860 7.419 4.548 14.574 -0.2767 -1.8065 -0.0975 +67085TIP3 OH212861 6.566 1.900 11.729 -0.0811 0.3190 -0.5460 +67085TIP3 H112862 6.636 1.962 11.751 1.0870 -0.9826 -0.4603 +67085TIP3 H212863 6.562 1.842 11.805 -0.3940 -0.3733 -1.0906 +67086TIP3 OH212864 6.720 2.325 11.665 -0.0762 0.0169 0.1381 +67086TIP3 H112865 6.649 2.372 11.710 -1.3781 -0.4510 -1.3643 +67086TIP3 H212866 6.728 2.242 11.712 -0.3804 0.1639 0.4511 +67087TIP3 OH212867 0.083 1.861 11.432 0.3981 -0.8187 -0.0860 +67087TIP3 H112868 0.094 1.864 11.337 0.6261 -1.5642 -0.0949 +67087TIP3 H212869 0.156 1.912 11.467 0.9206 -1.4192 -0.2862 +67088TIP3 OH212870 0.020 1.457 8.370 0.2160 -0.1479 0.5702 +67088TIP3 H112871 0.091 1.465 8.307 0.9919 -2.2441 1.0704 +67088TIP3 H212872 0.055 1.400 8.439 -1.3012 0.3545 1.8363 +67089TIP3 OH212873 2.808 9.927 12.261 -0.0346 -0.1334 -0.0140 +67089TIP3 H112874 2.829 10.014 12.225 0.6690 -0.1956 0.2270 +67089TIP3 H212875 2.769 9.880 12.187 -0.3607 0.3630 -0.1665 +67090TIP3 OH212876 7.246 6.435 11.226 -0.3741 0.2100 0.2544 +67090TIP3 H112877 7.320 6.381 11.254 -0.1007 0.3420 -0.2041 +67090TIP3 H212878 7.285 6.521 11.210 -0.5477 0.1701 -0.4061 +67091TIP3 OH212879 7.541 4.936 13.770 0.4462 -0.7374 -0.4812 +67091TIP3 H112880 7.487 4.875 13.820 0.0836 -0.6496 -0.7601 +67091TIP3 H212881 7.585 4.989 13.837 -0.2009 -0.4730 -0.2495 +67092TIP3 OH212882 10.104 4.907 14.416 0.1800 -0.7763 0.7765 +67092TIP3 H112883 10.157 4.873 14.487 -1.9625 -2.0096 1.8884 +67092TIP3 H212884 10.036 4.840 14.402 -0.5836 0.3127 -1.1235 +67093TIP3 OH212885 2.776 10.348 10.132 -0.4976 -0.6322 -0.1959 +67093TIP3 H112886 2.784 10.410 10.060 -0.1756 0.0069 0.3737 +67093TIP3 H212887 2.846 10.284 10.117 0.4463 0.2636 0.2662 +67094TIP3 OH212888 5.876 2.614 9.025 0.1263 -0.1239 -0.5450 +67094TIP3 H112889 5.862 2.521 9.038 0.7615 0.0394 1.6297 +67094TIP3 H212890 5.937 2.619 8.951 1.5262 -1.5483 0.4426 +67095TIP3 OH212891 6.481 3.442 9.458 -0.3399 -0.0626 -0.1749 +67095TIP3 H112892 6.434 3.358 9.457 -1.6350 0.6071 1.0600 +67095TIP3 H212893 6.456 3.483 9.375 -0.8607 -0.2988 -0.1443 +67096TIP3 OH212894 3.120 5.243 10.184 0.0762 0.2873 0.3787 +67096TIP3 H112895 3.128 5.162 10.234 -2.1439 0.6300 1.4219 +67096TIP3 H212896 3.034 5.238 10.143 0.2716 1.7257 -0.2841 +67097TIP3 OH212897 0.486 7.016 9.425 0.2324 0.2704 0.1173 +67097TIP3 H112898 0.496 7.044 9.334 -2.1808 0.9741 -0.0234 +67097TIP3 H212899 0.537 7.079 9.476 1.6527 -0.1666 -0.7320 +67098TIP3 OH212900 5.299 2.476 15.792 0.1113 -0.6908 -0.0320 +67098TIP3 H112901 5.382 2.523 15.802 -0.4095 0.3984 -0.6391 +67098TIP3 H212902 5.325 2.384 15.781 1.2049 -0.4375 0.2798 +67099TIP3 OH212903 5.572 8.221 11.006 -0.1621 -0.3792 0.7539 +67099TIP3 H112904 5.612 8.139 10.977 0.3518 0.1215 -0.0130 +67099TIP3 H212905 5.516 8.197 11.079 0.2961 -1.3508 0.7940 +67100TIP3 OH212906 10.215 11.459 13.499 -0.3210 -0.3397 0.5795 +67100TIP3 H112907 10.203 11.475 13.406 -1.2809 -0.1540 0.7326 +67100TIP3 H212908 10.259 11.374 13.503 1.0654 0.2998 -0.0831 +67101TIP3 OH212909 8.535 4.362 8.234 -0.4312 0.8009 0.2464 +67101TIP3 H112910 8.630 4.354 8.240 -0.5270 -0.1466 0.6287 +67101TIP3 H212911 8.517 4.358 8.140 0.0615 3.2387 -0.0188 +67102TIP3 OH212912 5.234 9.476 11.131 0.0985 -0.5399 0.3312 +67102TIP3 H112913 5.256 9.384 11.149 -1.9926 -1.4600 -1.3592 +67102TIP3 H212914 5.176 9.501 11.203 0.0266 -0.8093 0.3702 +67103TIP3 OH212915 8.170 2.276 13.605 0.7277 -0.2825 0.4266 +67103TIP3 H112916 8.243 2.327 13.571 1.0152 -1.7101 -1.2418 +67103TIP3 H212917 8.205 2.188 13.616 -1.2555 -1.6417 -2.7998 +67104TIP3 OH212918 4.743 7.926 14.040 0.0627 -0.2379 0.2498 +67104TIP3 H112919 4.829 7.907 14.078 1.7841 2.7934 -1.6890 +67104TIP3 H212920 4.704 7.989 14.100 0.9593 1.3518 -0.7801 +67105TIP3 OH212921 1.709 7.871 1.323 0.1687 0.0268 0.0247 +67105TIP3 H112922 1.657 7.868 1.404 -1.4472 0.5134 -0.9385 +67105TIP3 H212923 1.670 7.942 1.272 0.9947 -0.4214 -1.2856 +67106TIP3 OH212924 6.259 3.798 14.895 -0.4474 -0.3624 0.2969 +67106TIP3 H112925 6.269 3.811 14.990 -0.7097 -0.1242 0.2942 +67106TIP3 H212926 6.330 3.849 14.857 -1.1142 0.6119 0.3147 +67107TIP3 OH212927 6.743 9.666 11.171 -0.2304 -0.9357 -0.5882 +67107TIP3 H112928 6.839 9.667 11.169 -0.1872 1.0558 -0.1558 +67107TIP3 H212929 6.717 9.658 11.079 0.3922 0.0284 -0.8636 +67108TIP3 OH212930 9.449 3.231 15.696 -0.2607 -0.1737 0.2229 +67108TIP3 H112931 9.356 3.209 15.689 -0.1664 -0.2787 -0.9098 +67108TIP3 H212932 9.482 3.173 15.765 -1.0603 -0.0261 0.7393 +67109TIP3 OH212933 0.916 1.958 7.825 -0.1826 -0.2567 -0.4541 +67109TIP3 H112934 0.976 1.891 7.793 1.0624 0.0525 1.1031 +67109TIP3 H212935 0.912 2.024 7.755 3.4230 1.0274 0.3561 +67110TIP3 OH212936 5.920 6.051 9.037 -0.1333 0.4419 0.1980 +67110TIP3 H112937 6.004 6.044 9.082 -0.3031 -1.4673 0.3033 +67110TIP3 H212938 5.930 5.997 8.959 -1.0996 0.6002 -0.0524 +67111TIP3 OH212939 4.763 8.942 9.576 -0.4650 -0.4129 -0.2609 +67111TIP3 H112940 4.668 8.932 9.573 -0.5622 0.3238 0.0286 +67111TIP3 H212941 4.797 8.873 9.519 -1.1207 -1.3132 0.4080 +67112TIP3 OH212942 10.366 1.537 14.843 0.1452 0.2062 0.1261 +67112TIP3 H112943 10.404 1.624 14.844 0.2083 0.1840 1.0196 +67112TIP3 H212944 10.363 1.511 14.935 1.1549 -1.1748 -0.1875 +67113TIP3 OH212945 0.191 6.179 8.825 0.5893 -0.2533 -0.7874 +67113TIP3 H112946 0.255 6.178 8.754 3.1247 -1.9494 1.3310 +67113TIP3 H212947 0.218 6.252 8.881 -0.3546 0.0206 -0.6586 +67114TIP3 OH212948 9.537 5.330 13.075 -0.9782 0.3347 0.0459 +67114TIP3 H112949 9.488 5.409 13.052 0.0179 0.4723 -1.8908 +67114TIP3 H212950 9.538 5.279 12.994 1.7395 0.2138 0.0557 +67115TIP3 OH212951 3.265 0.863 12.971 0.7448 0.0836 0.2761 +67115TIP3 H112952 3.339 0.924 12.967 1.1166 -0.2484 1.5347 +67115TIP3 H212953 3.306 0.778 12.986 0.3635 -0.8523 -3.1969 +67116TIP3 OH212954 5.669 3.142 8.499 0.3103 -0.2929 -0.3636 +67116TIP3 H112955 5.656 3.136 8.404 3.1858 0.8511 -0.9615 +67116TIP3 H212956 5.626 3.224 8.524 -1.2318 -1.0479 -0.4764 +67117TIP3 OH212957 5.980 4.623 13.407 -0.1420 0.1557 -0.2446 +67117TIP3 H112958 6.066 4.615 13.365 0.1756 2.0100 -0.0234 +67117TIP3 H212959 5.938 4.697 13.362 -2.5554 -2.0100 -1.8454 +67118TIP3 OH212960 1.844 1.780 8.230 -0.4017 -0.3398 -0.2562 +67118TIP3 H112961 1.873 1.817 8.314 0.0817 1.5488 -1.2097 +67118TIP3 H212962 1.922 1.777 8.176 -1.1714 0.9864 -1.5134 +67119TIP3 OH212963 5.671 8.556 13.487 0.2072 0.0118 0.1704 +67119TIP3 H112964 5.635 8.553 13.398 -0.3897 -0.7859 0.4337 +67119TIP3 H212965 5.657 8.468 13.522 1.4487 -0.0034 0.6696 +67120TIP3 OH212966 10.314 6.458 10.115 -0.0223 0.3857 -0.1380 +67120TIP3 H112967 10.376 6.529 10.101 0.1560 0.1440 -0.5960 +67120TIP3 H212968 10.245 6.496 10.169 -0.1594 1.0349 -0.7670 +67121TIP3 OH212969 9.844 1.420 15.066 -0.2537 0.2785 -0.0601 +67121TIP3 H112970 9.894 1.369 15.002 -0.6914 -1.4150 0.8838 +67121TIP3 H212971 9.887 1.403 15.149 -1.6978 -0.3114 0.6006 +67122TIP3 OH212972 7.311 8.743 15.393 -0.0018 -0.6314 -0.2066 +67122TIP3 H112973 7.358 8.662 15.374 0.2767 -0.5927 0.3127 +67122TIP3 H212974 7.346 8.807 15.331 0.3434 -0.7051 -0.0859 +67123TIP3 OH212975 7.711 8.753 11.961 -0.2635 0.2241 0.0367 +67123TIP3 H112976 7.667 8.813 11.900 0.4893 -0.3895 -1.1245 +67123TIP3 H212977 7.639 8.710 12.007 -0.9244 -0.4262 -1.5128 +67124TIP3 OH212978 0.390 5.396 8.754 0.2436 -0.1714 0.2057 +67124TIP3 H112979 0.436 5.428 8.676 -0.7469 -0.0505 -0.3426 +67124TIP3 H212980 0.391 5.470 8.814 -2.0977 1.0186 -1.0829 +67125TIP3 OH212981 0.444 10.029 12.579 -0.2326 -0.1533 0.6841 +67125TIP3 H112982 0.538 10.014 12.587 -0.1986 0.0283 0.6411 +67125TIP3 H212983 0.430 10.047 12.486 -0.4497 -1.0920 0.5253 +67126TIP3 OH212984 1.092 10.739 9.241 -0.5522 -0.3676 0.1851 +67126TIP3 H112985 1.067 10.828 9.266 -0.5785 -0.3224 -0.0029 +67126TIP3 H212986 1.022 10.709 9.184 -0.8087 -0.6977 0.6587 +67127TIP3 OH212987 0.323 8.847 11.351 -0.2956 -0.2395 -0.7781 +67127TIP3 H112988 0.239 8.823 11.391 -0.6616 1.0860 -0.7018 +67127TIP3 H212989 0.299 8.906 11.280 0.5657 0.0118 -0.8654 +67128TIP3 OH212990 3.584 6.108 7.491 0.1147 0.0765 0.3373 +67128TIP3 H112991 3.587 6.025 7.443 1.7639 0.3016 -0.0338 +67128TIP3 H212992 3.518 6.160 7.445 0.6342 -0.2412 -0.8162 +67129TIP3 OH212993 1.394 0.838 9.346 0.4492 0.1447 -0.1132 +67129TIP3 H112994 1.457 0.850 9.417 0.3189 0.2887 -0.0205 +67129TIP3 H212995 1.404 0.918 9.293 0.1994 0.2631 0.0162 +67130TIP3 OH212996 4.486 2.851 8.724 0.3879 1.1108 -0.1535 +67130TIP3 H112997 4.503 2.796 8.801 -1.0675 1.6106 0.5713 +67130TIP3 H212998 4.413 2.807 8.680 0.6931 1.2661 -0.8209 +67131TIP3 OH212999 1.724 10.187 14.080 -0.5154 -0.2843 -0.4995 +67131TIP3 H113000 1.654 10.249 14.061 -0.5654 -0.4771 -0.9429 +67131TIP3 H213001 1.753 10.210 14.169 -1.1988 -0.2680 -0.2782 +67132TIP3 OH213002 8.011 3.499 12.369 0.1704 0.8213 0.2622 +67132TIP3 H113003 7.949 3.535 12.432 0.2586 1.3638 0.0441 +67132TIP3 H213004 8.094 3.494 12.416 -0.4293 -1.7825 1.2003 +67133TIP3 OH213005 7.738 0.826 12.929 -0.3450 -0.6201 0.3023 +67133TIP3 H113006 7.830 0.811 12.910 0.1605 -1.7191 3.1104 +67133TIP3 H213007 7.700 0.738 12.934 -0.6792 -0.3998 2.6943 +67134TIP3 OH213008 0.449 8.452 13.626 -0.1027 -0.0113 -0.5371 +67134TIP3 H113009 0.419 8.542 13.638 -0.9909 -0.3921 0.2423 +67134TIP3 H213010 0.536 8.451 13.667 -0.8914 0.0475 1.2511 +67135TIP3 OH213011 0.993 6.539 11.231 -0.6625 0.5756 0.5337 +67135TIP3 H113012 1.012 6.585 11.149 1.0582 -0.2310 0.4371 +67135TIP3 H213013 0.947 6.460 11.205 2.1393 -1.0161 -0.0208 +67136TIP3 OH213014 9.579 0.196 7.970 0.1560 -0.4925 0.3073 +67136TIP3 H113015 9.641 0.127 7.995 -0.1135 -1.5731 -1.8064 +67136TIP3 H213016 9.568 0.186 7.876 -1.9659 0.7413 0.3508 +67137TIP3 OH213017 10.389 4.409 10.138 -0.2894 -0.3738 -0.2392 +67137TIP3 H113018 10.470 4.431 10.092 1.2599 -2.1866 1.4359 +67137TIP3 H213019 10.341 4.492 10.142 2.4288 1.3125 0.4979 +67138TIP3 OH213020 7.243 7.800 11.764 -0.2917 0.1315 0.0578 +67138TIP3 H113021 7.320 7.835 11.809 -0.7058 1.1630 -0.0114 +67138TIP3 H213022 7.277 7.765 11.682 0.1826 0.0426 0.2880 +67139TIP3 OH213023 7.212 8.993 16.274 -0.1438 0.3079 0.3547 +67139TIP3 H113024 7.255 9.078 16.280 0.9192 -0.3072 2.3911 +67139TIP3 H213025 7.130 9.005 16.322 0.3717 -0.0025 1.3342 +67140TIP3 OH213026 7.297 9.522 13.932 0.1703 -0.2264 0.7731 +67140TIP3 H113027 7.252 9.492 14.011 -1.3254 2.2761 0.9903 +67140TIP3 H213028 7.390 9.523 13.956 0.0967 -2.4699 1.3884 +67141TIP3 OH213029 3.792 5.771 15.033 0.1818 0.1721 0.0883 +67141TIP3 H113030 3.807 5.865 15.021 0.6354 0.0209 -0.5938 +67141TIP3 H213031 3.717 5.766 15.093 -0.2069 0.9715 -0.3160 +67142TIP3 OH213032 9.007 4.579 14.379 -0.5387 -0.1384 -0.2307 +67142TIP3 H113033 9.054 4.567 14.461 -2.0560 0.5012 0.7940 +67142TIP3 H213034 8.991 4.491 14.346 -0.6138 -0.4450 0.6032 +67143TIP3 OH213035 3.560 7.820 15.701 0.1322 -0.2493 0.3824 +67143TIP3 H113036 3.510 7.878 15.758 0.8834 1.2294 -0.4163 +67143TIP3 H213037 3.579 7.743 15.755 -1.1399 0.0985 1.3665 +67144TIP3 OH213038 10.697 9.806 11.057 -0.2404 0.1787 -0.0512 +67144TIP3 H113039 10.767 9.855 11.100 0.2943 0.0931 -0.7994 +67144TIP3 H213040 10.716 9.814 10.964 0.4416 -2.2724 -0.1929 +67145TIP3 OH213041 7.334 5.099 11.961 0.1796 0.2242 -0.1961 +67145TIP3 H113042 7.299 5.047 12.034 -1.9248 -1.4532 -2.2461 +67145TIP3 H213043 7.402 5.044 11.922 -0.0286 0.2675 -0.6283 +67146TIP3 OH213044 9.756 10.546 15.180 -0.1313 0.7145 0.2314 +67146TIP3 H113045 9.806 10.507 15.108 -1.1145 -0.9060 0.3654 +67146TIP3 H213046 9.671 10.501 15.177 -0.8975 2.0287 1.1826 +67147TIP3 OH213047 1.482 10.721 14.312 0.4348 0.1497 -0.1756 +67147TIP3 H113048 1.422 10.792 14.290 1.9736 1.2941 -0.8902 +67147TIP3 H213049 1.553 10.764 14.359 0.8484 -1.1094 0.3837 +67148TIP3 OH213050 6.202 6.756 13.173 0.3605 0.2079 -0.4871 +67148TIP3 H113051 6.209 6.664 13.196 0.1170 -0.0467 -1.3771 +67148TIP3 H213052 6.153 6.757 13.091 -2.0031 1.3165 0.8338 +67149TIP3 OH213053 -0.002 3.011 8.553 0.3149 0.0212 -0.0500 +67149TIP3 H113054 0.083 3.053 8.545 -0.8450 2.2151 -2.4174 +67149TIP3 H213055 -0.045 3.057 8.625 0.4056 0.2934 -0.1710 +67150TIP3 OH213056 2.145 6.758 11.324 0.0941 0.2919 -0.3142 +67150TIP3 H113057 2.111 6.716 11.245 0.9752 0.6709 -0.9132 +67150TIP3 H213058 2.239 6.770 11.307 -0.1722 2.9639 -0.4295 +67151TIP3 OH213059 9.034 7.020 11.805 0.0442 0.2878 0.6021 +67151TIP3 H113060 9.004 7.102 11.844 1.4079 0.8157 0.6193 +67151TIP3 H213061 9.030 7.035 11.710 2.1794 1.1533 0.6005 +67152TIP3 OH213062 1.900 0.774 13.326 0.4835 0.6326 0.2163 +67152TIP3 H113063 1.812 0.771 13.363 0.1435 0.8315 -0.5470 +67152TIP3 H213064 1.904 0.859 13.281 -0.5244 -1.0864 -3.4872 +67153TIP3 OH213065 2.205 3.414 11.776 0.8742 0.4913 0.2391 +67153TIP3 H113066 2.244 3.415 11.689 2.2380 -0.6503 0.7966 +67153TIP3 H213067 2.131 3.354 11.769 0.7062 0.7524 -0.2353 +67154TIP3 OH213068 11.058 3.303 12.521 0.0019 0.0234 0.8946 +67154TIP3 H113069 11.138 3.250 12.532 0.0812 -0.6882 -2.1274 +67154TIP3 H213070 11.086 3.377 12.467 -1.2427 0.0675 0.2735 +67155TIP3 OH213071 2.180 4.958 10.280 0.0542 0.1770 -0.3009 +67155TIP3 H113072 2.208 4.866 10.277 1.7179 0.4945 2.1661 +67155TIP3 H213073 2.226 5.000 10.207 -0.2205 -0.8199 -1.0623 +67156TIP3 OH213074 5.320 5.514 8.788 -0.6381 0.4952 0.2754 +67156TIP3 H113075 5.249 5.459 8.822 -0.6055 -0.4398 -1.0908 +67156TIP3 H213076 5.293 5.537 8.700 0.5756 0.4326 -0.1329 +67157TIP3 OH213077 2.374 1.807 11.455 -0.4647 0.5609 0.5019 +67157TIP3 H113078 2.423 1.731 11.487 -0.3492 0.6011 0.4228 +67157TIP3 H213079 2.283 1.780 11.459 -0.3339 -0.3020 -1.3540 +67158TIP3 OH213080 5.086 10.145 9.301 -0.1929 0.2809 0.2058 +67158TIP3 H113081 5.157 10.081 9.301 1.1598 1.6946 1.1748 +67158TIP3 H213082 5.032 10.121 9.375 -0.7608 -0.8215 -0.5482 +67159TIP3 OH213083 6.396 5.521 13.050 -0.4369 -0.3047 -0.0464 +67159TIP3 H113084 6.426 5.605 13.086 -1.0058 0.0720 -0.4209 +67159TIP3 H213085 6.470 5.462 13.060 -0.3911 -0.0576 1.2231 +67160TIP3 OH213086 0.974 4.259 8.453 0.0481 0.3198 0.3607 +67160TIP3 H113087 1.052 4.288 8.405 0.1863 0.9499 0.9486 +67160TIP3 H213088 0.981 4.164 8.456 1.2980 0.4117 1.2178 +67161TIP3 OH213089 2.006 0.334 13.448 -0.0425 -0.0883 0.0417 +67161TIP3 H113090 2.086 0.361 13.403 -1.4686 -0.0697 -2.7045 +67161TIP3 H213091 2.000 0.240 13.432 -0.9252 0.0412 -0.4518 +67162TIP3 OH213092 5.640 6.907 13.594 -0.3039 -0.2966 -0.2199 +67162TIP3 H113093 5.615 6.828 13.643 -0.4684 0.8589 1.6881 +67162TIP3 H213094 5.723 6.884 13.552 -0.0332 -1.2984 0.8126 +67163TIP3 OH213095 6.072 5.745 9.438 0.0570 -0.1677 -0.1732 +67163TIP3 H113096 5.987 5.790 9.442 1.2191 2.0867 1.2499 +67163TIP3 H213097 6.075 5.708 9.350 -2.2374 -0.0174 -0.3862 +67164TIP3 OH213098 4.877 11.645 10.648 -0.1045 0.1373 0.1443 +67164TIP3 H113099 4.797 11.681 10.688 -0.6960 0.4602 -1.2819 +67164TIP3 H213100 4.846 11.600 10.569 1.1883 0.8108 -0.7754 +67165TIP3 OH213101 8.825 1.654 13.640 0.5010 0.4329 -0.2740 +67165TIP3 H113102 8.741 1.697 13.624 0.4059 0.3333 -0.0548 +67165TIP3 H213103 8.802 1.572 13.682 0.7688 1.1954 1.4788 +67166TIP3 OH213104 10.085 7.787 9.849 0.1085 0.2036 0.4073 +67166TIP3 H113105 10.139 7.718 9.812 -0.5756 -0.6638 0.9875 +67166TIP3 H213106 10.050 7.834 9.773 1.4937 0.6515 0.0266 +67167TIP3 OH213107 9.050 7.818 14.888 -0.0204 -0.4642 -0.7252 +67167TIP3 H113108 9.071 7.876 14.815 -1.2008 0.5472 -0.2857 +67167TIP3 H213109 9.117 7.750 14.884 0.8203 0.3923 -1.8397 +67168TIP3 OH213110 8.073 1.066 11.316 -0.2444 0.0585 -0.0944 +67168TIP3 H113111 8.071 1.160 11.333 0.7650 0.1251 -0.2833 +67168TIP3 H213112 7.981 1.041 11.312 -0.5757 0.4995 2.7704 +67169TIP3 OH213113 5.325 6.016 14.088 0.4298 0.0303 -0.3042 +67169TIP3 H113114 5.380 6.093 14.101 0.9739 -0.5013 0.6551 +67169TIP3 H213115 5.338 5.963 14.167 -1.5324 -0.0680 -0.0008 +67170TIP3 OH213116 9.353 0.805 11.349 0.2028 -0.4346 0.4605 +67170TIP3 H113117 9.395 0.745 11.288 0.1656 0.3065 -0.3129 +67170TIP3 H213118 9.305 0.749 11.409 0.1550 -1.1799 -0.2603 +67171TIP3 OH213119 9.363 1.597 11.451 -0.1981 0.2607 -0.4193 +67171TIP3 H113120 9.374 1.630 11.541 -1.8749 0.2317 -0.1779 +67171TIP3 H213121 9.325 1.510 11.462 -1.0166 0.5119 -1.1592 +67172TIP3 OH213122 10.775 9.709 8.785 -0.0875 0.1260 -0.2655 +67172TIP3 H113123 10.795 9.782 8.725 -0.5156 -0.7402 -1.5076 +67172TIP3 H213124 10.679 9.709 8.791 -0.0387 0.3413 0.6182 +67173TIP3 OH213125 4.276 3.413 14.876 -0.0814 -0.4031 0.1154 +67173TIP3 H113126 4.349 3.475 14.872 -0.8225 0.5384 0.5038 +67173TIP3 H213127 4.312 3.335 14.918 0.7961 -0.1098 -0.0796 +67174TIP3 OH213128 1.168 2.137 12.295 0.1337 -0.6420 0.2028 +67174TIP3 H113129 1.167 2.146 12.199 0.9973 -1.0171 0.1473 +67174TIP3 H213130 1.126 2.216 12.327 -0.6150 -0.7355 -0.5000 +67175TIP3 OH213131 7.539 9.383 13.027 0.1306 -0.2161 0.0831 +67175TIP3 H113132 7.623 9.344 13.051 -0.1676 -1.2269 -0.4460 +67175TIP3 H213133 7.498 9.318 12.970 -1.2589 0.0231 0.7734 +67176TIP3 OH213134 3.719 0.062 7.578 -0.4488 -0.1036 0.1003 +67176TIP3 H113135 3.734 0.108 7.496 -0.1924 1.0621 0.7858 +67176TIP3 H213136 3.723 0.130 7.645 -0.4418 -1.0709 1.1024 +67177TIP3 OH213137 10.131 8.360 12.895 0.1198 -0.0054 -0.1040 +67177TIP3 H113138 10.066 8.381 12.962 0.8760 -0.2964 0.7494 +67177TIP3 H213139 10.138 8.439 12.842 -1.0226 -0.0192 -0.3042 +67178TIP3 OH213140 11.357 6.015 15.013 -0.3103 0.3759 0.6725 +67178TIP3 H113141 11.271 5.991 14.978 -0.7466 2.0010 0.5403 +67178TIP3 H213142 11.337 6.062 15.094 0.2140 3.1188 -0.6433 +67179TIP3 OH213143 8.051 2.494 13.106 -0.0557 0.4972 -0.2579 +67179TIP3 H113144 8.074 2.422 13.048 1.0607 0.3874 0.3035 +67179TIP3 H213145 8.006 2.452 13.179 0.8927 0.3071 0.2343 +67180TIP3 OH213146 4.954 10.878 12.046 -0.5430 0.4070 -0.4824 +67180TIP3 H113147 4.965 10.931 11.968 -1.0746 0.6490 -0.3963 +67180TIP3 H213148 4.883 10.817 12.024 0.1218 -0.3427 -0.6167 +67181TIP3 OH213149 7.152 10.198 9.484 0.1478 0.8797 -0.1903 +67181TIP3 H113150 7.144 10.193 9.388 -1.6866 -1.6717 0.0105 +67181TIP3 H213151 7.232 10.149 9.504 -1.5039 -2.0266 -0.2619 +67182TIP3 OH213152 1.685 8.017 11.133 -0.4026 0.3707 -0.3138 +67182TIP3 H113153 1.686 8.095 11.077 -1.9627 3.1110 3.0607 +67182TIP3 H213154 1.594 8.012 11.164 0.2683 -1.2785 1.5735 +67183TIP3 OH213155 1.216 2.141 9.802 0.1872 0.2095 0.4553 +67183TIP3 H113156 1.289 2.157 9.862 0.9945 -1.8169 0.0885 +67183TIP3 H213157 1.151 2.094 9.854 0.6810 -1.1196 -0.0937 +67184TIP3 OH213158 2.078 3.641 13.297 -0.2739 0.2455 -0.3790 +67184TIP3 H113159 1.986 3.641 13.322 0.0482 -0.8356 0.8753 +67184TIP3 H213160 2.126 3.627 13.379 0.9579 -0.3219 -1.1648 +67185TIP3 OH213161 0.686 1.498 10.122 0.2564 -0.1778 0.4494 +67185TIP3 H113162 0.749 1.495 10.050 0.1774 2.4715 0.1676 +67185TIP3 H213163 0.601 1.506 10.079 0.0173 -0.5326 0.8494 +67186TIP3 OH213164 0.614 3.369 10.290 -0.5332 -0.5240 -0.4779 +67186TIP3 H113165 0.561 3.314 10.232 -0.6956 -0.8603 -0.0134 +67186TIP3 H213166 0.551 3.414 10.345 -0.3642 -0.3964 -0.3871 +67187TIP3 OH213167 7.634 7.753 9.752 -0.2258 0.5459 -0.4044 +67187TIP3 H113168 7.706 7.808 9.783 0.3166 0.1714 -0.9813 +67187TIP3 H213169 7.624 7.686 9.820 -0.8286 1.2755 0.2571 +67188TIP3 OH213170 2.098 1.971 12.789 -0.1258 0.3240 0.1334 +67188TIP3 H113171 2.010 1.944 12.762 -0.1505 0.8686 -0.3274 +67188TIP3 H213172 2.086 2.057 12.828 -0.0598 -0.3310 1.6979 +67189TIP3 OH213173 6.337 4.526 14.935 0.2853 0.1882 -0.7981 +67189TIP3 H113174 6.370 4.608 14.972 0.1087 0.3467 -0.9850 +67189TIP3 H213175 6.253 4.551 14.896 -1.5756 -0.7343 2.2115 +67190TIP3 OH213176 0.263 9.058 13.647 -0.5195 0.3748 -0.4913 +67190TIP3 H113177 0.212 8.986 13.612 1.6529 -1.4426 -0.1210 +67190TIP3 H213178 0.289 9.109 13.571 -1.8054 0.6464 -0.7789 +67191TIP3 OH213179 10.919 7.533 13.887 -0.7984 -0.2161 -0.6322 +67191TIP3 H113180 10.982 7.464 13.909 -1.4081 -0.3843 0.6674 +67191TIP3 H213181 10.931 7.546 13.793 0.8587 -0.5603 -0.5104 +67192TIP3 OH213182 1.974 8.432 8.011 -0.5636 -0.5124 -0.1788 +67192TIP3 H113183 2.019 8.447 7.928 -0.1050 -0.8142 0.0119 +67192TIP3 H213184 1.894 8.384 7.987 -0.4438 -0.5793 -0.4442 +67193TIP3 OH213185 6.195 5.288 13.967 -0.1511 -0.5598 0.4795 +67193TIP3 H113186 6.115 5.326 14.002 0.6976 1.8192 0.0406 +67193TIP3 H213187 6.166 5.211 13.917 -2.1808 0.4350 0.0308 +67194TIP3 OH213188 9.882 5.688 11.045 0.1497 0.2112 -0.3273 +67194TIP3 H113189 9.862 5.779 11.023 -2.7456 -0.1150 0.4331 +67194TIP3 H213190 9.926 5.654 10.968 0.9259 2.1353 -0.7979 +67195TIP3 OH213191 5.213 8.572 7.888 -0.4141 -0.1726 0.2745 +67195TIP3 H113192 5.215 8.513 7.963 -0.8470 -0.0844 0.3615 +67195TIP3 H213193 5.124 8.561 7.852 -0.7379 0.9374 0.7109 +67196TIP3 OH213194 6.383 8.577 12.103 0.4845 0.2457 0.1310 +67196TIP3 H113195 6.445 8.504 12.107 0.4218 0.1423 -0.6293 +67196TIP3 H213196 6.434 8.651 12.069 0.6653 0.6994 1.3385 +67197TIP3 OH213197 6.755 2.510 8.294 0.1904 0.2181 0.2860 +67197TIP3 H113198 6.779 2.421 8.266 0.7899 0.6181 -0.5154 +67197TIP3 H213199 6.772 2.564 8.218 1.5623 1.3081 1.3159 +67198TIP3 OH213200 1.524 10.164 13.807 -0.1137 0.5176 -0.2389 +67198TIP3 H113201 1.474 10.085 13.829 -0.5171 0.9139 0.2954 +67198TIP3 H213202 1.516 10.171 13.712 0.3311 -0.3493 -0.3499 +67199TIP3 OH213203 10.691 4.832 12.499 0.5554 -0.0826 -0.4038 +67199TIP3 H113204 10.656 4.743 12.492 0.7072 -0.2207 0.4944 +67199TIP3 H213205 10.649 4.869 12.577 0.8347 0.4810 -0.5102 +67200TIP3 OH213206 10.659 5.208 12.425 -0.6116 -0.2129 0.3137 +67200TIP3 H113207 10.689 5.171 12.342 -0.8772 0.4990 -0.1109 +67200TIP3 H213208 10.591 5.148 12.456 -0.3704 -0.5864 0.1227 +67201TIP3 OH213209 2.003 8.864 8.854 -0.1053 -0.2802 0.3231 +67201TIP3 H113210 1.989 8.771 8.836 -1.8358 0.2224 -1.2175 +67201TIP3 H213211 1.952 8.882 8.933 -0.0271 -0.5728 0.4405 +67202TIP3 OH213212 4.496 9.277 11.697 -0.3307 -0.2409 -0.0269 +67202TIP3 H113213 4.578 9.237 11.724 -0.7817 -0.0510 1.7024 +67202TIP3 H213214 4.522 9.340 11.629 0.9867 -0.0271 0.6427 +67203TIP3 OH213215 4.622 5.991 14.620 -0.2997 0.2306 0.1108 +67203TIP3 H113216 4.585 5.916 14.573 -0.5006 1.2751 -1.4904 +67203TIP3 H213217 4.705 6.008 14.575 1.0280 -0.5874 2.1232 +67204TIP3 OH213218 6.402 5.860 15.085 0.5860 -0.3247 0.4988 +67204TIP3 H113219 6.346 5.919 15.136 -1.2844 -2.2251 0.7904 +67204TIP3 H213220 6.409 5.781 15.138 1.9439 -0.8763 -0.4432 +67205TIP3 OH213221 8.737 10.872 14.977 0.0459 -0.5460 0.1561 +67205TIP3 H113222 8.711 10.963 14.978 1.0362 -0.2496 0.2471 +67205TIP3 H213223 8.661 10.825 14.944 -0.2574 0.3799 -0.4913 +67206TIP3 OH213224 4.003 6.923 10.257 -0.1444 -0.1860 -0.1222 +67206TIP3 H113225 3.955 6.924 10.340 -0.0464 1.1590 -0.0500 +67206TIP3 H213226 4.094 6.908 10.282 -0.0472 0.6510 0.0869 +67207TIP3 OH213227 4.484 10.751 11.046 -0.4931 -0.1969 0.1515 +67207TIP3 H113228 4.465 10.657 11.042 -0.4513 -0.1885 -0.3672 +67207TIP3 H213229 4.446 10.786 10.966 0.5641 0.0263 -0.2689 +67208TIP3 OH213230 4.066 8.393 14.122 -0.2599 0.6945 0.2278 +67208TIP3 H113231 3.989 8.450 14.126 -0.1733 0.8906 -0.6092 +67208TIP3 H213232 4.032 8.308 14.095 -0.3178 0.4943 0.9242 +67209TIP3 OH213233 4.125 7.571 14.893 0.2948 -0.2255 0.3067 +67209TIP3 H113234 4.072 7.612 14.825 0.8154 -0.4333 -0.2316 +67209TIP3 H213235 4.199 7.631 14.906 1.1687 -1.0538 -0.6327 +67210TIP3 OH213236 3.017 7.230 12.495 -0.1191 -0.1650 -0.3698 +67210TIP3 H113237 3.054 7.295 12.435 0.0527 0.4064 0.3487 +67210TIP3 H213238 3.085 7.217 12.561 -1.4676 1.5258 1.4498 +67211TIP3 OH213239 8.110 8.950 10.645 -0.6494 1.0348 -0.0241 +67211TIP3 H113240 8.113 8.884 10.714 0.1234 0.7131 -0.3492 +67211TIP3 H213241 8.018 8.977 10.642 -1.5932 -1.8235 -1.5537 +67212TIP3 OH213242 6.915 3.329 14.437 0.0699 0.1130 0.0685 +67212TIP3 H113243 7.006 3.301 14.428 -0.2614 -2.2839 2.8408 +67212TIP3 H213244 6.915 3.384 14.515 -0.8139 0.6256 -0.2766 +67213TIP3 OH213245 5.975 4.088 11.713 -0.0989 -0.3635 -0.2371 +67213TIP3 H113246 5.936 4.001 11.712 -0.4935 -0.1906 -0.8312 +67213TIP3 H213247 5.922 4.138 11.651 0.0315 0.3386 0.2048 +67214TIP3 OH213248 3.892 8.278 12.846 -0.0942 0.1796 -0.1234 +67214TIP3 H113249 3.843 8.198 12.834 1.2661 -0.5601 -1.0600 +67214TIP3 H213250 3.897 8.317 12.758 0.4319 0.5584 0.0677 +67215TIP3 OH213251 10.202 10.802 12.463 -0.0187 0.1335 -0.2254 +67215TIP3 H113252 10.130 10.811 12.526 0.5497 0.5751 0.3669 +67215TIP3 H213253 10.160 10.764 12.385 -0.5031 -1.5853 0.8145 +67216TIP3 OH213254 9.817 2.068 10.914 -0.2493 0.0583 -0.1549 +67216TIP3 H113255 9.888 2.086 10.854 -0.0866 0.4978 0.1691 +67216TIP3 H213256 9.856 2.073 11.001 -0.2841 -1.4157 -0.0224 +67217TIP3 OH213257 3.120 1.783 11.753 0.1906 -0.7663 -0.2770 +67217TIP3 H113258 3.036 1.758 11.793 0.3645 -0.7694 0.0896 +67217TIP3 H213259 3.163 1.699 11.735 0.3169 -0.7557 -0.0290 +67218TIP3 OH213260 9.963 4.121 11.019 0.4621 -0.0185 0.1757 +67218TIP3 H113261 9.981 4.174 10.942 -0.2779 1.6703 1.1161 +67218TIP3 H213262 9.906 4.051 10.986 1.4142 -0.2550 -1.0748 +67219TIP3 OH213263 6.702 0.498 12.653 -0.5011 0.1019 0.0003 +67219TIP3 H113264 6.650 0.572 12.620 0.3676 1.1279 0.8454 +67219TIP3 H213265 6.661 0.421 12.614 -1.8980 0.9650 -0.3229 +67220TIP3 OH213266 5.169 11.330 10.366 -0.3040 0.1782 -0.8400 +67220TIP3 H113267 5.219 11.412 10.374 -0.9557 0.5069 -0.0297 +67220TIP3 H213268 5.156 11.301 10.456 -1.0099 -0.2529 -1.0753 +67221TIP3 OH213269 5.537 7.432 16.490 -0.1959 -0.0542 0.4323 +67221TIP3 H113270 5.633 7.436 16.497 -0.2780 -0.1817 1.8616 +67221TIP3 H213271 5.521 7.362 16.427 0.6558 1.1233 -1.2089 +67222TIP3 OH213272 5.905 11.018 13.679 0.4158 0.3644 -0.3184 +67222TIP3 H113273 5.940 11.078 13.744 -0.8456 -0.2788 1.0321 +67222TIP3 H213274 5.979 10.996 13.622 2.0921 -0.5521 2.0667 +67223TIP3 OH213275 0.450 6.115 15.105 0.0544 -0.5410 0.1618 +67223TIP3 H113276 0.422 6.038 15.155 0.7946 -1.2755 -0.5360 +67223TIP3 H213277 0.530 6.145 15.149 -1.8213 1.7192 2.3236 +67224TIP3 OH213278 8.775 8.630 9.359 -0.0705 0.3780 0.4497 +67224TIP3 H113279 8.794 8.610 9.451 -2.2789 0.2570 0.9313 +67224TIP3 H213280 8.784 8.725 9.353 1.1720 0.2791 0.4876 +67225TIP3 OH213281 8.419 4.137 9.272 0.1434 -0.8067 -0.3147 +67225TIP3 H113282 8.508 4.161 9.299 0.3594 -0.4240 -1.3138 +67225TIP3 H213283 8.429 4.107 9.182 -0.6715 -1.2510 -0.2591 +67226TIP3 OH213284 2.482 6.837 14.421 -0.4844 -0.6208 0.3917 +67226TIP3 H113285 2.517 6.926 14.422 0.6752 -1.0694 0.9889 +67226TIP3 H213286 2.501 6.803 14.508 -0.5238 -1.6094 0.0190 +67227TIP3 OH213287 10.538 1.585 14.407 -0.6003 -0.1880 -0.0096 +67227TIP3 H113288 10.507 1.676 14.407 -2.0550 -0.6615 -0.0063 +67227TIP3 H213289 10.492 1.545 14.481 -0.3711 -1.0666 -0.3415 +67228TIP3 OH213290 4.886 1.641 10.826 -0.6970 0.2546 0.0232 +67228TIP3 H113291 4.909 1.567 10.770 0.0305 0.2792 0.2889 +67228TIP3 H213292 4.872 1.602 10.912 0.8629 0.5770 0.4379 +67229TIP3 OH213293 3.921 11.333 12.140 -0.0307 0.3526 -0.3464 +67229TIP3 H113294 3.944 11.244 12.169 1.7342 1.4143 1.8232 +67229TIP3 H213295 3.974 11.346 12.061 1.9048 0.3877 0.8897 +67230TIP3 OH213296 4.086 3.214 12.232 0.3543 -0.3948 0.0826 +67230TIP3 H113297 4.015 3.208 12.169 0.0520 0.1060 0.3709 +67230TIP3 H213298 4.137 3.289 12.203 -0.9771 1.1694 1.6174 +67231TIP3 OH213299 5.809 1.064 13.649 -0.1632 0.0450 0.3956 +67231TIP3 H113300 5.748 1.004 13.606 0.1059 -0.2194 0.3732 +67231TIP3 H213301 5.765 1.148 13.649 -0.1691 0.0472 -0.4094 +67232TIP3 OH213302 0.642 5.500 8.727 -0.3895 -0.1424 -0.1468 +67232TIP3 H113303 0.654 5.580 8.677 -1.4200 -0.1994 -0.5072 +67232TIP3 H213304 0.586 5.525 8.800 -0.7596 -0.5384 -0.2899 +67233TIP3 OH213305 11.657 2.405 11.953 -0.2084 -0.3320 0.6489 +67233TIP3 H113306 11.698 2.351 11.886 -1.9949 -0.9153 -0.0398 +67233TIP3 H213307 11.701 2.381 12.035 -0.6321 -2.4905 0.2838 +67234TIP3 OH213308 9.170 5.243 11.332 0.3507 0.2161 -0.1340 +67234TIP3 H113309 9.220 5.324 11.321 0.8411 -0.1886 -1.0075 +67234TIP3 H213310 9.105 5.264 11.399 0.8752 1.1393 0.1078 +67235TIP3 OH213311 0.734 10.468 8.925 -0.5281 0.3489 -0.2865 +67235TIP3 H113312 0.718 10.465 8.830 -0.0001 1.1027 -0.4072 +67235TIP3 H213313 0.646 10.467 8.963 -0.7373 -1.4504 -0.7024 +67236TIP3 OH213314 1.932 10.605 11.340 0.1847 -0.4106 0.3306 +67236TIP3 H113315 1.870 10.665 11.382 -0.4415 0.0549 -1.1925 +67236TIP3 H213316 1.978 10.564 11.413 0.5849 1.8448 1.4485 +67237TIP3 OH213317 7.139 0.328 14.621 -0.2265 0.1946 0.1159 +67237TIP3 H113318 7.137 0.320 14.526 -0.6862 0.9453 0.0571 +67237TIP3 H213319 7.228 0.303 14.645 0.1429 0.7837 -0.5891 +67238TIP3 OH213320 3.723 7.168 15.030 0.4817 0.5231 -0.1311 +67238TIP3 H113321 3.809 7.156 14.991 1.1833 1.6449 0.9855 +67238TIP3 H213322 3.740 7.171 15.124 -0.4125 3.2611 0.0199 +67239TIP3 OH213323 11.211 2.963 8.344 -0.3133 0.2369 -0.1528 +67239TIP3 H113324 11.280 2.932 8.403 0.1537 1.7233 0.1155 +67239TIP3 H213325 11.147 3.004 8.402 -1.2685 -0.8104 -0.4372 +67240TIP3 OH213326 1.775 11.332 12.315 -0.8279 -0.2790 -0.1113 +67240TIP3 H113327 1.793 11.425 12.325 -0.9947 -0.2428 -0.1537 +67240TIP3 H213328 1.708 11.327 12.247 -0.3106 -0.4754 -0.6176 +67241TIP3 OH213329 0.751 10.563 13.175 -0.0036 0.1093 -0.3394 +67241TIP3 H113330 0.709 10.511 13.107 0.2797 1.3603 -1.5003 +67241TIP3 H213331 0.845 10.552 13.160 0.0714 1.3666 -0.9696 +67242TIP3 OH213332 9.001 1.854 13.296 0.3897 -0.1409 -0.0606 +67242TIP3 H113333 9.092 1.865 13.323 -0.3591 -0.5034 2.9013 +67242TIP3 H213334 8.994 1.908 13.217 3.2372 -0.4253 -0.6270 +67243TIP3 OH213335 9.807 3.743 10.436 0.4437 -0.3244 -0.1868 +67243TIP3 H113336 9.887 3.734 10.383 0.1319 0.6983 -0.8585 +67243TIP3 H213337 9.736 3.741 10.373 -0.2122 -2.5883 0.5158 +67244TIP3 OH213338 4.318 9.625 15.339 -0.3102 0.0057 -0.3831 +67244TIP3 H113339 4.341 9.664 15.254 1.9135 1.8988 0.9816 +67244TIP3 H213340 4.398 9.582 15.369 -0.2893 1.3843 1.7495 +67245TIP3 OH213341 2.906 4.908 9.164 1.0117 0.0218 -0.3390 +67245TIP3 H113342 2.871 4.995 9.182 2.0105 -0.0924 2.9160 +67245TIP3 H213343 2.831 4.859 9.130 -0.5576 1.2618 1.1277 +67246TIP3 OH213344 5.698 3.865 10.294 0.0117 -0.7597 -0.1135 +67246TIP3 H113345 5.615 3.837 10.332 -0.7294 1.7371 0.2864 +67246TIP3 H213346 5.676 3.891 10.205 0.6267 -1.1942 -0.4039 +67247TIP3 OH213347 0.671 2.179 14.755 0.0165 0.3920 -0.7705 +67247TIP3 H113348 0.577 2.194 14.765 -0.3800 -1.0894 -1.9816 +67247TIP3 H213349 0.709 2.211 14.838 -1.9463 -2.3653 1.3943 +67248TIP3 OH213350 9.128 4.897 12.116 0.4004 0.3083 0.4417 +67248TIP3 H113351 9.040 4.911 12.079 0.6660 2.3051 0.4937 +67248TIP3 H213352 9.176 4.853 12.046 0.1064 1.6175 -0.6254 +67249TIP3 OH213353 4.787 10.278 15.127 -0.4625 -0.2654 0.0015 +67249TIP3 H113354 4.793 10.246 15.037 0.0428 -0.6884 0.1822 +67249TIP3 H213355 4.765 10.200 15.179 -1.7981 0.1617 0.1271 +67250TIP3 OH213356 2.245 7.929 11.609 -0.0222 0.2678 0.0529 +67250TIP3 H113357 2.167 7.974 11.641 0.2621 0.5463 0.3615 +67250TIP3 H213358 2.211 7.855 11.559 -0.4828 0.2379 0.4010 +67251TIP3 OH213359 8.188 4.414 10.000 0.0349 -0.5668 -0.0761 +67251TIP3 H113360 8.187 4.426 9.905 -0.2384 -0.0222 -0.0114 +67251TIP3 H213361 8.277 4.440 10.027 0.0775 -0.6152 -0.1705 +67252TIP3 OH213362 11.461 8.495 10.955 -0.1355 0.6517 0.2972 +67252TIP3 H113363 11.464 8.402 10.935 -2.2511 0.4423 0.7955 +67252TIP3 H213364 11.443 8.500 11.049 1.0431 1.5971 0.5037 +67253TIP3 OH213365 1.974 0.230 15.481 -0.2205 -0.7679 -0.1002 +67253TIP3 H113366 1.893 0.187 15.452 -0.1712 -1.0277 0.1467 +67253TIP3 H213367 2.022 0.162 15.528 -0.4212 -0.2945 0.8264 +67254TIP3 OH213368 0.922 5.982 9.262 0.3456 0.7938 0.5136 +67254TIP3 H113369 0.928 6.072 9.230 -0.1814 0.3229 -1.0093 +67254TIP3 H213370 0.998 5.938 9.224 1.1939 0.8094 2.1138 +67255TIP3 OH213371 4.517 1.753 8.996 -0.0914 0.0498 -0.2469 +67255TIP3 H113372 4.586 1.787 8.939 -0.5977 0.9115 -0.3596 +67255TIP3 H213373 4.463 1.699 8.939 -0.5517 0.8450 -0.5867 +67256TIP3 OH213374 10.223 10.848 15.944 0.4277 -0.2215 -0.1987 +67256TIP3 H113375 10.307 10.892 15.954 -0.3015 1.1570 0.2661 +67256TIP3 H213376 10.215 10.794 16.023 1.0812 -0.7348 -0.4801 +67257TIP3 OH213377 9.312 0.274 8.043 -0.3423 -0.2139 0.1124 +67257TIP3 H113378 9.399 0.259 8.008 -0.6017 0.8108 -1.0563 +67257TIP3 H213379 9.254 0.271 7.966 -1.2240 -0.0458 0.7476 +67258TIP3 OH213380 3.163 1.308 14.590 -0.9213 0.1311 -0.3852 +67258TIP3 H113381 3.189 1.321 14.498 -1.2935 3.3539 -0.1471 +67258TIP3 H213382 3.072 1.282 14.585 -0.5987 -0.9624 -0.9373 +67259TIP3 OH213383 2.152 3.169 15.073 -0.3155 0.2426 -0.2716 +67259TIP3 H113384 2.110 3.160 15.159 1.1312 2.1321 0.7108 +67259TIP3 H213385 2.094 3.228 15.025 -0.7591 -0.2513 -0.3536 +67260TIP3 OH213386 0.247 8.591 14.238 -0.0599 -0.2789 -0.4251 +67260TIP3 H113387 0.191 8.656 14.195 -0.5325 0.2546 0.9236 +67260TIP3 H213388 0.194 8.558 14.310 0.4301 -1.6961 -0.6779 +67261TIP3 OH213389 9.775 10.884 14.124 0.2354 -0.3543 -0.2806 +67261TIP3 H113390 9.770 10.796 14.087 0.7888 -1.1856 1.4967 +67261TIP3 H213391 9.868 10.897 14.143 -0.1053 -0.3822 1.6378 +67262TIP3 OH213392 10.373 11.616 11.379 -0.2609 0.2111 0.3454 +67262TIP3 H113393 10.415 11.607 11.465 -0.0584 -1.1378 0.1260 +67262TIP3 H213394 10.300 11.676 11.394 -1.9063 -2.0645 2.1232 +67263TIP3 OH213395 7.183 7.755 9.609 -0.3520 0.3353 -0.0326 +67263TIP3 H113396 7.103 7.747 9.557 -0.1999 0.6011 -0.3028 +67263TIP3 H213397 7.171 7.691 9.679 -0.1661 -0.6521 -0.8865 +67264TIP3 OH213398 6.162 10.567 13.307 0.4124 0.1560 0.1011 +67264TIP3 H113399 6.173 10.528 13.394 -2.6557 -0.8877 0.1517 +67264TIP3 H213400 6.223 10.521 13.251 0.4888 -1.1178 1.1908 +67265TIP3 OH213401 0.813 7.563 11.442 -0.0712 0.4429 -0.2488 +67265TIP3 H113402 0.882 7.502 11.417 0.9138 1.6728 -0.6661 +67265TIP3 H213403 0.732 7.516 11.424 0.6363 -1.0887 0.3928 +67266TIP3 OH213404 1.994 0.884 14.813 -0.2112 -0.1334 0.2117 +67266TIP3 H113405 1.916 0.847 14.771 0.0783 0.2933 -0.7157 +67266TIP3 H213406 1.960 0.937 14.885 -0.7702 0.0045 -0.1532 +67267TIP3 OH213407 2.559 8.556 12.258 0.0821 0.2924 -0.0993 +67267TIP3 H113408 2.525 8.477 12.216 0.1740 0.3920 -0.3675 +67267TIP3 H213409 2.481 8.603 12.287 -0.0294 0.5945 -0.8500 +67268TIP3 OH213410 4.750 10.732 8.812 0.0707 -0.2682 0.0973 +67268TIP3 H113411 4.793 10.649 8.790 0.6141 0.3164 -1.1357 +67268TIP3 H213412 4.794 10.761 8.892 -0.0634 -1.1184 0.4859 +67269TIP3 OH213413 5.004 10.986 14.013 0.1983 0.0297 0.4412 +67269TIP3 H113414 5.078 11.017 13.961 0.5587 -0.4263 0.6815 +67269TIP3 H213415 5.039 10.975 14.101 -0.8602 2.7310 1.3182 +67270TIP3 OH213416 3.752 1.580 8.770 -0.3792 -0.5499 -0.1045 +67270TIP3 H113417 3.696 1.624 8.707 1.2858 -0.1478 -1.3817 +67270TIP3 H213418 3.693 1.523 8.820 -1.6515 -1.6062 -2.6316 +67271TIP3 OH213419 10.284 7.152 10.200 0.0694 0.2642 0.0872 +67271TIP3 H113420 10.255 7.186 10.115 0.4570 -0.9380 -0.5465 +67271TIP3 H213421 10.341 7.221 10.235 0.2137 0.6108 -0.8042 +67272TIP3 OH213422 3.145 9.478 15.000 0.5834 0.2720 -0.6111 +67272TIP3 H113423 3.050 9.471 15.001 0.5928 0.1493 -0.3854 +67272TIP3 H213424 3.175 9.387 15.006 0.7163 0.2110 -1.8454 +67273TIP3 OH213425 10.117 4.442 9.042 0.7961 0.1347 -0.2401 +67273TIP3 H113426 10.157 4.518 9.084 0.4956 0.8258 -1.1590 +67273TIP3 H213427 10.140 4.452 8.949 0.2092 -0.5458 -0.4636 +67274TIP3 OH213428 11.202 5.340 9.213 -0.1926 0.1200 -0.0595 +67274TIP3 H113429 11.292 5.329 9.245 -0.7885 2.2602 2.7151 +67274TIP3 H213430 11.212 5.360 9.120 2.1197 -0.4593 -0.0005 +67275TIP3 OH213431 8.731 1.235 12.774 -0.1819 0.3666 -0.6160 +67275TIP3 H113432 8.708 1.245 12.866 0.0898 0.8243 -0.5960 +67275TIP3 H213433 8.647 1.223 12.730 -0.1950 -2.4282 -0.0241 +67276TIP3 OH213434 4.323 3.197 10.935 -0.4995 0.0337 0.2414 +67276TIP3 H113435 4.374 3.118 10.918 0.2919 0.7140 -0.6519 +67276TIP3 H213436 4.333 3.250 10.856 -1.1402 0.9672 0.7602 +67277TIP3 OH213437 0.243 10.699 14.914 -0.4133 0.0712 0.0427 +67277TIP3 H113438 0.331 10.666 14.898 -0.3964 -0.4340 1.1432 +67277TIP3 H213439 0.247 10.740 15.000 -0.8450 1.5478 -0.5960 +67278TIP3 OH213440 9.317 7.872 15.967 -0.2271 0.3627 0.4207 +67278TIP3 H113441 9.394 7.818 15.984 -1.4957 -1.0067 2.2071 +67278TIP3 H213442 9.304 7.922 16.047 -1.3720 0.3211 0.2820 +67279TIP3 OH213443 6.091 2.835 8.971 0.1490 0.4105 0.3802 +67279TIP3 H113444 6.057 2.752 8.938 1.9973 -0.3030 0.1545 +67279TIP3 H213445 6.029 2.901 8.939 -0.1207 -0.6482 -1.3740 +67280TIP3 OH213446 6.210 7.509 15.948 0.0555 0.2427 -0.3868 +67280TIP3 H113447 6.258 7.431 15.974 -2.3562 -1.1526 0.2154 +67280TIP3 H213448 6.224 7.571 16.020 0.6491 -0.2720 -0.0508 +67281TIP3 OH213449 1.726 0.207 8.651 0.1289 0.3345 0.3522 +67281TIP3 H113450 1.672 0.167 8.719 -0.5668 -2.0022 -1.4489 +67281TIP3 H213451 1.664 0.238 8.585 0.8611 0.3326 -0.3617 +67282TIP3 OH213452 0.856 4.320 12.267 -0.0486 0.2829 -0.1490 +67282TIP3 H113453 0.863 4.377 12.190 -0.4588 -0.2487 -0.5778 +67282TIP3 H213454 0.817 4.240 12.235 -1.1823 0.4281 0.8042 +67283TIP3 OH213455 2.805 10.855 15.074 -0.3318 -0.1591 -0.1155 +67283TIP3 H113456 2.732 10.911 15.099 -1.3013 -1.4102 -0.0053 +67283TIP3 H213457 2.812 10.792 15.146 0.7380 -0.1665 -0.2161 +67284TIP3 OH213458 6.634 5.780 16.258 0.1856 0.0061 0.3035 +67284TIP3 H113459 6.675 5.769 16.344 -1.2874 -1.7804 0.8625 +67284TIP3 H213460 6.594 5.867 16.262 -1.5940 -0.8007 2.3049 +67285TIP3 OH213461 6.562 0.078 15.790 0.7407 0.5744 0.1845 +67285TIP3 H113462 6.580 0.137 15.717 2.7353 1.9714 1.7020 +67285TIP3 H213463 6.607 -0.003 15.767 1.9361 1.2322 0.1370 +67286TIP3 OH213464 5.606 0.123 17.249 -0.4742 0.1739 0.4457 +67286TIP3 H113465 5.652 0.130 17.166 0.4987 -1.4623 0.8019 +67286TIP3 H213466 5.523 0.080 17.227 0.6284 -2.1627 0.5121 +67287TIP3 OH213467 1.506 1.814 14.532 -0.4123 -0.4095 0.1536 +67287TIP3 H113468 1.438 1.879 14.511 -0.8909 -0.7624 0.5897 +67287TIP3 H213469 1.587 1.865 14.537 -0.3761 -0.1798 -1.7885 +67288TIP3 OH213470 6.435 10.074 11.964 0.5183 -0.0995 0.1398 +67288TIP3 H113471 6.402 10.024 11.889 -0.2041 1.5115 -0.6683 +67288TIP3 H213472 6.444 10.009 12.034 1.0521 -1.6170 -1.2726 +67289TIP3 OH213473 4.773 0.856 12.672 -0.4696 -0.1613 -0.3518 +67289TIP3 H113474 4.803 0.927 12.615 -0.6578 0.4335 0.2669 +67289TIP3 H213475 4.722 0.901 12.740 -2.6224 -1.1145 -1.2458 +67290TIP3 OH213476 6.463 11.544 9.974 0.1300 -0.3009 0.1309 +67290TIP3 H113477 6.487 11.488 10.047 1.1123 -0.3312 -0.2035 +67290TIP3 H213478 6.391 11.597 10.007 0.9851 0.1502 1.3290 +67291TIP3 OH213479 0.689 8.480 13.847 -0.0691 -0.8066 -0.3325 +67291TIP3 H113480 0.697 8.385 13.856 -0.7404 -0.8598 -0.2305 +67291TIP3 H213481 0.733 8.500 13.765 -0.4799 -1.2936 -0.6789 +67292TIP3 OH213482 9.740 8.722 13.439 -0.4231 0.0089 0.2130 +67292TIP3 H113483 9.752 8.705 13.345 -1.4699 -0.9645 0.2356 +67292TIP3 H213484 9.758 8.815 13.450 0.7853 -0.0838 -0.7689 +67293TIP3 OH213485 1.023 8.098 12.469 0.0345 0.5532 -0.1391 +67293TIP3 H113486 1.028 8.186 12.504 -0.3066 -0.4864 2.7985 +67293TIP3 H213487 1.113 8.078 12.442 -0.0916 2.1133 -1.9503 +67294TIP3 OH213488 10.382 3.142 10.962 -0.0617 -0.3332 -0.1467 +67294TIP3 H113489 10.296 3.101 10.972 -0.7985 0.6845 -1.8887 +67294TIP3 H213490 10.376 3.223 11.012 0.9928 -1.6153 2.2803 +67295TIP3 OH213491 4.131 2.976 15.077 -0.0031 -0.0167 -0.2707 +67295TIP3 H113492 4.092 2.991 15.163 2.7422 0.0193 1.0613 +67295TIP3 H213493 4.206 3.035 15.074 0.9891 -1.2804 -1.9986 +67296TIP3 OH213494 3.614 7.721 10.854 0.4401 -0.3535 -0.0978 +67296TIP3 H113495 3.582 7.668 10.781 0.2878 -2.3395 1.3313 +67296TIP3 H213496 3.638 7.804 10.814 1.1919 -1.6444 -2.5674 +67297TIP3 OH213497 8.748 1.121 10.474 0.5904 0.6460 0.0439 +67297TIP3 H113498 8.721 1.171 10.397 3.8823 2.1733 -0.3008 +67297TIP3 H213499 8.774 1.035 10.439 2.1974 1.3770 -0.6568 +67298TIP3 OH213500 1.075 4.342 14.909 -0.0441 0.1062 -0.1728 +67298TIP3 H113501 0.990 4.384 14.897 -0.9714 -1.5518 0.2749 +67298TIP3 H213502 1.059 4.273 14.973 0.4032 -3.5967 -3.6289 +67299TIP3 OH213503 4.604 3.918 14.746 -0.2414 0.4290 -0.1578 +67299TIP3 H113504 4.625 3.903 14.653 0.1909 -2.6182 0.3348 +67299TIP3 H213505 4.509 3.907 14.751 -0.2755 0.6753 -0.2206 +67300TIP3 OH213506 1.342 0.523 8.370 -0.3070 0.2918 0.3124 +67300TIP3 H113507 1.427 0.516 8.327 -0.4787 -0.3931 0.0636 +67300TIP3 H213508 1.280 0.486 8.307 -0.6626 -0.0578 0.8547 +67301TIP3 OH213509 2.397 4.884 13.717 0.1435 -0.0634 -0.1898 +67301TIP3 H113510 2.365 4.881 13.807 -2.8831 0.3468 -1.1289 +67301TIP3 H213511 2.344 4.819 13.671 0.7009 0.6417 -1.9252 +67302TIP3 OH213512 7.304 5.127 9.617 0.3337 -0.2124 -0.5422 +67302TIP3 H113513 7.367 5.056 9.603 -0.6082 -1.1351 -0.2184 +67302TIP3 H213514 7.244 5.119 9.543 -0.0177 -0.0186 -0.2737 +67303TIP3 OH213515 7.887 11.324 11.415 0.0543 0.0245 -0.1149 +67303TIP3 H113516 7.906 11.394 11.478 0.2491 -0.0597 -0.0803 +67303TIP3 H213517 7.973 11.300 11.379 0.0240 -0.3912 0.0809 +67304TIP3 OH213518 1.407 6.574 10.439 -0.3317 0.6731 0.1679 +67304TIP3 H113519 1.352 6.653 10.442 -1.1552 0.1873 -1.3562 +67304TIP3 H213520 1.345 6.502 10.442 0.3126 0.0945 -0.3164 +67305TIP3 OH213521 0.533 5.611 12.253 0.3345 0.4665 0.0406 +67305TIP3 H113522 0.498 5.529 12.218 0.9557 0.4203 -0.4937 +67305TIP3 H213523 0.596 5.584 12.320 -0.4890 0.5460 0.8703 +67306TIP3 OH213524 0.962 9.964 8.341 -0.2308 -0.1552 -0.7342 +67306TIP3 H113525 0.963 10.040 8.283 -2.9794 0.6714 0.1733 +67306TIP3 H213526 1.009 9.993 8.419 2.1072 -0.7606 -1.8106 +67307TIP3 OH213527 2.422 5.711 9.019 0.5165 -0.5862 0.1212 +67307TIP3 H113528 2.502 5.736 9.064 -0.6376 2.2153 0.8703 +67307TIP3 H213529 2.427 5.756 8.935 -0.5157 0.1382 0.4312 +67308TIP3 OH213530 0.652 8.970 13.903 -0.2248 -0.2690 -0.0603 +67308TIP3 H113531 0.655 8.965 13.998 0.4152 -1.0296 -0.1118 +67308TIP3 H213532 0.615 8.887 13.875 -1.8054 0.5281 -0.4267 +67309TIP3 OH213533 7.904 5.272 13.864 0.5538 -0.0709 -0.3149 +67309TIP3 H113534 7.843 5.294 13.794 0.3121 0.2314 -0.0132 +67309TIP3 H213535 7.863 5.307 13.944 1.5538 0.9700 -0.2320 +67310TIP3 OH213536 6.424 7.459 15.009 -0.1916 -0.2348 0.1065 +67310TIP3 H113537 6.492 7.517 15.043 -1.2987 0.6344 0.9090 +67310TIP3 H213538 6.353 7.517 14.983 -0.3901 -1.0764 -1.3526 +67311TIP3 OH213539 5.125 3.795 10.351 -0.4633 0.2645 0.3311 +67311TIP3 H113540 5.148 3.706 10.323 0.1511 -0.2318 2.2446 +67311TIP3 H213541 5.178 3.852 10.295 0.8322 -0.6804 0.5332 +67312TIP3 OH213542 8.935 1.166 14.016 0.0494 -0.0963 0.6957 +67312TIP3 H113543 8.859 1.135 14.064 -1.4619 0.5119 -1.1736 +67312TIP3 H213544 8.974 1.087 13.978 -1.0216 -0.2095 -0.2087 +67313TIP3 OH213545 1.281 11.316 10.721 -0.4628 -0.3901 0.1584 +67313TIP3 H113546 1.363 11.305 10.673 0.2617 -1.9106 1.6510 +67313TIP3 H213547 1.220 11.256 10.676 -0.4027 -0.2233 -0.1514 +67314TIP3 OH213548 4.792 4.080 12.289 -0.0580 0.0109 0.2104 +67314TIP3 H113549 4.857 4.020 12.327 0.6448 -0.0370 -1.0071 +67314TIP3 H213550 4.743 4.112 12.364 1.5603 0.2669 1.2194 +67315TIP3 OH213551 9.199 5.741 12.380 -0.4445 -0.0029 -0.1263 +67315TIP3 H113552 9.116 5.692 12.381 -0.6595 0.3636 0.2271 +67315TIP3 H213553 9.264 5.677 12.351 -0.4197 -0.9890 1.8990 +67316TIP3 OH213554 9.967 7.364 14.115 -0.0180 -0.1278 0.0720 +67316TIP3 H113555 10.046 7.333 14.159 0.9901 0.7340 -1.0511 +67316TIP3 H213556 9.928 7.285 14.078 0.3671 -0.5555 0.5627 +67317TIP3 OH213557 3.556 2.140 11.191 0.2987 0.4825 0.4444 +67317TIP3 H113558 3.511 2.164 11.110 -1.2932 0.7425 1.3534 +67317TIP3 H213559 3.599 2.057 11.172 0.1248 0.6480 -0.7238 +67318TIP3 OH213560 3.211 1.863 11.479 0.2074 -0.5000 0.2413 +67318TIP3 H113561 3.254 1.783 11.449 1.6309 0.0404 0.7809 +67318TIP3 H213562 3.175 1.840 11.565 -2.2388 -1.4853 -0.9480 +67319TIP3 OH213563 3.654 1.482 9.606 1.1226 -0.4184 0.3200 +67319TIP3 H113564 3.722 1.549 9.616 0.4544 0.3019 0.2072 +67319TIP3 H213565 3.591 1.502 9.675 -1.5664 2.1943 -2.5216 +67320TIP3 OH213566 7.849 7.471 8.755 0.7515 -0.1784 -0.7355 +67320TIP3 H113567 7.865 7.419 8.833 0.5568 0.0453 -0.5414 +67320TIP3 H213568 7.834 7.560 8.789 -1.2691 -0.4197 -0.8230 +67321TIP3 OH213569 10.178 1.904 8.282 -0.0759 0.4563 -0.2574 +67321TIP3 H113570 10.132 1.823 8.259 -0.3258 0.0469 1.5317 +67321TIP3 H213571 10.218 1.933 8.200 -0.5245 -1.1259 -1.0792 +67322TIP3 OH213572 3.499 9.616 10.899 -0.9676 0.2330 -0.3885 +67322TIP3 H113573 3.501 9.645 10.808 0.7164 0.0591 -0.4460 +67322TIP3 H213574 3.474 9.524 10.895 -2.4202 0.6062 -0.5211 +67323TIP3 OH213575 5.375 10.213 10.902 -0.2955 0.0956 0.0729 +67323TIP3 H113576 5.467 10.196 10.879 -0.2690 0.3394 -0.0024 +67323TIP3 H213577 5.336 10.246 10.821 -0.6195 -0.6536 -0.0833 +67324TIP3 OH213578 4.783 0.355 13.613 0.0880 -0.1092 -0.2422 +67324TIP3 H113579 4.842 0.283 13.589 -0.0614 -0.3163 0.0150 +67324TIP3 H213580 4.833 0.435 13.592 -0.5916 -0.2427 -2.7321 +67325TIP3 OH213581 5.692 3.943 10.747 0.6103 -0.2061 -0.1986 +67325TIP3 H113582 5.668 3.990 10.667 -2.8904 -0.8334 0.2959 +67325TIP3 H213583 5.629 3.871 10.752 1.6993 -1.0896 2.3362 +67326TIP3 OH213584 2.808 9.280 11.856 0.4874 0.5986 -0.4270 +67326TIP3 H113585 2.731 9.224 11.865 0.5749 0.7436 1.5995 +67326TIP3 H213586 2.772 9.368 11.844 0.3640 0.4113 -1.5779 +67327TIP3 OH213587 10.831 5.900 7.245 0.0931 -0.0262 0.0729 +67327TIP3 H113588 10.763 5.834 7.230 -0.5761 0.5293 0.5819 +67327TIP3 H213589 10.785 5.983 7.240 1.0778 0.4654 -1.3768 +67328TIP3 OH213590 8.392 4.279 13.426 -0.2058 -0.2542 0.1587 +67328TIP3 H113591 8.405 4.184 13.422 0.6951 -0.1024 -1.1458 +67328TIP3 H213592 8.312 4.294 13.376 0.1748 -0.2545 -0.4665 +67329TIP3 OH213593 2.841 7.974 11.988 0.0373 0.6928 0.2913 +67329TIP3 H113594 2.779 7.980 11.915 -2.2594 -1.2523 1.9298 +67329TIP3 H213595 2.894 7.898 11.967 -2.5669 -1.7571 1.8204 +67330TIP3 OH213596 10.418 0.767 15.972 0.0918 -0.1082 0.1099 +67330TIP3 H113597 10.395 0.744 16.062 -1.5494 -0.3218 -0.3253 +67330TIP3 H213598 10.508 0.800 15.977 -0.5134 1.4348 2.0843 +67331TIP3 OH213599 6.539 7.086 13.642 -0.2253 -0.3531 -0.4713 +67331TIP3 H113600 6.564 7.090 13.734 0.2844 0.6065 -0.6323 +67331TIP3 H213601 6.548 7.176 13.611 -0.1232 -0.7130 -1.5276 +67332TIP3 OH213602 10.972 4.563 15.874 0.2749 0.2849 -0.1400 +67332TIP3 H113603 11.004 4.478 15.844 -0.7162 -0.2364 0.2163 +67332TIP3 H213604 11.049 4.620 15.873 1.2346 -0.9363 0.7924 +67333TIP3 OH213605 9.768 1.324 14.006 0.4028 -0.2781 -0.0951 +67333TIP3 H113606 9.830 1.328 14.079 -0.6591 -0.4278 0.8400 +67333TIP3 H213607 9.763 1.231 13.984 -0.6228 -0.4581 0.8453 +67334TIP3 OH213608 5.495 10.075 11.724 0.1211 -0.2862 -0.3103 +67334TIP3 H113609 5.422 10.133 11.745 1.5591 1.5166 0.0048 +67334TIP3 H213610 5.573 10.128 11.742 1.5605 -2.6319 0.8476 +67335TIP3 OH213611 9.475 11.357 9.073 -0.4128 -0.3419 0.0058 +67335TIP3 H113612 9.507 11.433 9.024 -0.3422 -0.7796 -0.6375 +67335TIP3 H213613 9.552 11.325 9.121 -0.4304 -0.0456 0.2374 +67336TIP3 OH213614 9.987 1.233 10.494 -0.3519 -0.6621 -0.1349 +67336TIP3 H113615 9.922 1.291 10.534 0.1770 -0.1189 -0.0419 +67336TIP3 H213616 10.028 1.187 10.568 -1.2860 -1.7255 -0.2589 +67337TIP3 OH213617 10.136 10.796 13.975 -0.1639 0.0858 0.1869 +67337TIP3 H113618 10.114 10.870 14.031 -0.4712 -0.5164 0.8818 +67337TIP3 H213619 10.177 10.835 13.898 -1.8495 1.1092 -0.2482 +67338TIP3 OH213620 10.657 2.600 9.039 -0.2310 -0.8746 0.1715 +67338TIP3 H113621 10.619 2.663 9.099 -1.1727 -1.1519 -0.1155 +67338TIP3 H213622 10.656 2.644 8.954 0.8046 -0.6000 0.2970 +67339TIP3 OH213623 6.381 5.624 15.280 0.2792 -0.4146 0.6704 +67339TIP3 H113624 6.329 5.603 15.357 0.3511 -2.9963 0.1089 +67339TIP3 H213625 6.471 5.610 15.307 0.3302 -0.9699 0.2312 +67340TIP3 OH213626 5.872 0.736 10.594 -0.0927 0.0154 -0.0760 +67340TIP3 H113627 5.899 0.776 10.676 1.0531 1.0941 -0.9312 +67340TIP3 H213628 5.777 0.728 10.600 -0.0080 -0.0703 1.3928 +67341TIP3 OH213629 8.635 1.273 13.031 -0.1781 -0.1041 0.4469 +67341TIP3 H113630 8.642 1.363 13.062 -3.6640 0.1348 0.8670 +67341TIP3 H213631 8.657 1.220 13.107 -0.8090 0.4291 1.0150 +67342TIP3 OH213632 4.555 11.355 11.088 1.0861 0.1735 0.3079 +67342TIP3 H113633 4.629 11.301 11.115 2.3204 0.6592 -1.8453 +67342TIP3 H213634 4.568 11.439 11.132 0.6797 -0.3817 1.5114 +67343TIP3 OH213635 10.579 10.721 8.224 0.2053 -0.3063 0.5153 +67343TIP3 H113636 10.519 10.776 8.174 -0.4196 2.0559 3.5639 +67343TIP3 H213637 10.523 10.675 8.287 1.2664 -0.4401 1.3977 +67344TIP3 OH213638 3.735 11.213 14.721 -0.3184 -0.0857 0.1325 +67344TIP3 H113639 3.690 11.178 14.798 1.3582 -0.8847 0.8085 +67344TIP3 H213640 3.740 11.307 14.738 -0.8526 -0.1169 0.5054 +67345TIP3 OH213641 1.390 3.799 13.414 0.2881 0.0770 -0.0195 +67345TIP3 H113642 1.297 3.778 13.416 0.3725 -0.4368 -0.8576 +67345TIP3 H213643 1.422 3.777 13.502 0.0052 -1.6988 -0.3198 +67346TIP3 OH213644 3.887 10.585 14.374 0.6493 -0.3768 -0.2357 +67346TIP3 H113645 3.876 10.668 14.328 -0.6372 -0.2125 0.3285 +67346TIP3 H213646 3.949 10.605 14.445 0.0807 0.1885 0.1065 +67347TIP3 OH213647 6.015 11.304 9.715 0.1850 0.1987 -0.0521 +67347TIP3 H113648 5.975 11.233 9.666 0.4198 -2.3178 3.0284 +67347TIP3 H213649 5.944 11.341 9.767 0.5240 0.5641 0.1578 +67348TIP3 OH213650 9.857 4.554 9.596 -0.4011 -0.1014 -0.4044 +67348TIP3 H113651 9.924 4.498 9.636 -2.0694 -3.3070 -1.6721 +67348TIP3 H213652 9.901 4.592 9.520 0.7642 0.2858 0.4282 +67349TIP3 OH213653 6.229 8.458 13.800 -0.2812 0.0638 0.4379 +67349TIP3 H113654 6.229 8.544 13.843 -0.0807 0.1379 0.2915 +67349TIP3 H213655 6.322 8.439 13.785 -0.1317 -1.2658 2.6316 +67350TIP3 OH213656 9.169 10.652 16.513 0.1867 0.0482 0.3950 +67350TIP3 H113657 9.088 10.703 16.510 -0.1367 -0.5012 -0.4310 +67350TIP3 H213658 9.141 10.561 16.503 0.8642 -0.1962 0.6533 +67351TIP3 OH213659 11.088 1.838 10.442 0.3540 -0.2153 -0.1933 +67351TIP3 H113660 11.052 1.776 10.505 -0.7772 -1.1295 -1.6798 +67351TIP3 H213661 11.174 1.861 10.478 -0.5719 -0.0469 2.0803 +67352TIP3 OH213662 0.997 1.034 10.997 -0.1448 -0.0154 -0.6062 +67352TIP3 H113663 0.919 1.087 11.012 0.4011 1.2407 -1.9652 +67352TIP3 H213664 0.964 0.951 10.964 -1.0152 -0.5518 1.4496 +67353TIP3 OH213665 2.021 0.338 8.295 0.1048 -0.3591 0.0853 +67353TIP3 H113666 2.074 0.381 8.228 1.5864 0.0418 1.4651 +67353TIP3 H213667 2.004 0.250 8.259 0.6467 -0.0700 -0.9156 +67354TIP3 OH213668 8.785 10.176 15.028 0.1413 0.0824 -0.4197 +67354TIP3 H113669 8.830 10.253 15.062 -0.0022 0.3757 -0.8932 +67354TIP3 H213670 8.769 10.196 14.936 0.2698 -0.5874 -0.5937 +67355TIP3 OH213671 7.734 2.601 9.342 0.6614 -0.3596 -0.3407 +67355TIP3 H113672 7.709 2.622 9.252 0.3551 -2.3665 -0.7866 +67355TIP3 H213673 7.821 2.639 9.352 -0.4024 2.3366 -0.4862 +67356TIP3 OH213674 4.892 7.357 12.784 0.3133 0.1880 0.1172 +67356TIP3 H113675 4.852 7.284 12.737 2.6447 -1.0620 -0.0834 +67356TIP3 H213676 4.962 7.316 12.835 1.1249 2.1833 0.6842 +67357TIP3 OH213677 10.537 1.746 14.833 -0.2412 0.2482 -0.0021 +67357TIP3 H113678 10.527 1.840 14.820 0.4160 0.1042 -1.7419 +67357TIP3 H213679 10.630 1.733 14.850 -0.3948 -0.0600 0.6590 +67358TIP3 OH213680 7.278 6.390 7.760 -0.4164 -1.2058 0.7287 +67358TIP3 H113681 7.255 6.310 7.806 1.1392 -0.7068 2.5117 +67358TIP3 H213682 7.291 6.455 7.829 -1.4561 0.5723 -0.6529 +67359TIP3 OH213683 2.240 4.583 8.363 -0.1473 -0.2455 0.2807 +67359TIP3 H113684 2.231 4.647 8.433 -2.7413 0.5999 -0.6993 +67359TIP3 H213685 2.155 4.583 8.319 0.0186 -3.6996 -0.3638 +67360TIP3 OH213686 8.982 3.024 12.540 -0.5866 -0.5075 -0.3256 +67360TIP3 H113687 8.977 2.998 12.449 -1.1063 0.3950 -0.5708 +67360TIP3 H213688 8.914 3.091 12.550 -1.0821 -1.1597 0.9180 +67361TIP3 OH213689 4.888 9.539 9.696 0.4377 0.1605 -0.1634 +67361TIP3 H113690 4.865 9.464 9.751 1.1067 0.1929 0.1647 +67361TIP3 H213691 4.938 9.597 9.753 -1.2095 1.5149 -0.0119 +67362TIP3 OH213692 2.457 8.218 8.314 0.0321 0.0983 1.0181 +67362TIP3 H113693 2.392 8.278 8.277 -0.1444 -0.0748 1.0430 +67362TIP3 H213694 2.427 8.131 8.286 1.7994 0.1585 -1.4584 +67363TIP3 OH213695 6.261 7.774 15.616 -0.4462 -0.4449 -0.1574 +67363TIP3 H113696 6.321 7.840 15.651 -0.9451 -0.0963 0.0495 +67363TIP3 H213697 6.201 7.823 15.560 -0.0716 -0.9034 -0.9873 +67364TIP3 OH213698 6.109 2.363 11.133 -0.3011 -0.4713 -0.3904 +67364TIP3 H113699 6.090 2.290 11.074 0.9363 -0.5701 -0.6964 +67364TIP3 H213700 6.120 2.322 11.219 0.8507 -0.7262 -0.6444 +67365TIP3 OH213701 5.182 9.755 16.150 -0.2777 0.1590 -0.2806 +67365TIP3 H113702 5.118 9.822 16.126 -2.2805 -1.3829 0.4201 +67365TIP3 H213703 5.133 9.673 16.146 1.5633 -1.0604 0.7361 +67366TIP3 OH213704 11.241 8.545 14.964 -0.3844 -0.0179 -0.0879 +67366TIP3 H113705 11.276 8.594 15.038 1.2735 1.1850 -1.5994 +67366TIP3 H213706 11.318 8.511 14.918 -1.2549 0.6431 -2.1701 +67367TIP3 OH213707 7.377 11.086 13.010 -0.1410 1.1527 0.1474 +67367TIP3 H113708 7.361 11.167 12.962 -1.0996 0.2746 -1.0951 +67367TIP3 H213709 7.457 11.050 12.971 0.5229 1.6710 0.9816 +67368TIP3 OH213710 11.581 4.808 14.520 -0.1313 -0.1090 -0.0454 +67368TIP3 H113711 11.641 4.882 14.519 -0.8622 0.5024 -1.2665 +67368TIP3 H213712 11.496 4.846 14.543 -0.4659 -0.6146 -0.4184 +67369TIP3 OH213713 6.100 5.684 10.928 -0.3482 0.0288 -0.1857 +67369TIP3 H113714 6.081 5.778 10.927 -0.7036 -0.0345 -1.0879 +67369TIP3 H213715 6.159 5.672 11.002 1.8215 1.4038 -1.5856 +67370TIP3 OH213716 3.101 1.451 8.863 -0.4115 -0.1584 0.0261 +67370TIP3 H113717 3.068 1.459 8.952 0.1486 -2.0654 0.4575 +67370TIP3 H213718 3.031 1.408 8.815 -0.0884 -0.6022 -0.0481 +67371TIP3 OH213719 3.530 10.962 10.252 0.3122 0.3059 -0.2395 +67371TIP3 H113720 3.513 11.040 10.304 -0.9875 -1.0035 1.4386 +67371TIP3 H213721 3.570 10.900 10.314 1.7208 -0.2236 -1.6267 +67372TIP3 OH213722 3.060 1.585 1.566 0.3792 0.5400 0.3253 +67372TIP3 H113723 3.087 1.513 1.509 -0.3764 0.7514 -0.3141 +67372TIP3 H213724 3.138 1.605 1.618 0.4902 -1.0141 0.8117 +67373TIP3 OH213725 0.969 2.078 11.353 0.0911 -0.4548 0.2574 +67373TIP3 H113726 0.985 1.987 11.378 -0.5398 -0.5064 0.4915 +67373TIP3 H213727 0.876 2.091 11.370 -0.7189 -0.8494 -3.0619 +67374TIP3 OH213728 10.652 6.306 10.254 -0.6132 0.3459 0.1791 +67374TIP3 H113729 10.598 6.294 10.332 1.9683 -2.1145 1.8098 +67374TIP3 H213730 10.641 6.224 10.206 2.0176 -0.5432 0.9239 +67375TIP3 OH213731 9.898 0.759 9.849 -0.6669 0.3351 0.5402 +67375TIP3 H113732 9.943 0.800 9.774 0.0291 -0.7346 0.3575 +67375TIP3 H213733 9.930 0.806 9.925 -0.7647 0.8964 0.2422 +67376TIP3 OH213734 0.135 4.434 12.757 0.3627 -0.6682 0.5557 +67376TIP3 H113735 0.140 4.528 12.774 -1.1074 -0.5699 0.5647 +67376TIP3 H213736 0.049 4.421 12.717 0.3018 -2.0895 1.0912 +67377TIP3 OH213737 4.481 4.937 13.291 0.4942 -0.6511 0.6447 +67377TIP3 H113738 4.515 4.896 13.212 -0.5959 0.3375 -0.3747 +67377TIP3 H213739 4.524 5.022 13.296 -0.0621 -0.3621 0.6392 +67378TIP3 OH213740 6.134 8.815 8.898 -0.2233 0.0500 0.2410 +67378TIP3 H113741 6.170 8.726 8.898 -2.7222 -1.0955 -1.2253 +67378TIP3 H213742 6.085 8.821 8.981 -2.3884 -1.1094 -0.8605 +67379TIP3 OH213743 3.043 2.409 12.830 0.3502 0.5799 0.4594 +67379TIP3 H113744 3.068 2.327 12.874 -0.8550 -0.1754 -0.1958 +67379TIP3 H213745 3.117 2.428 12.772 -0.7136 -1.9824 -1.9844 +67380TIP3 OH213746 0.986 6.724 12.301 0.4713 0.5934 -0.2216 +67380TIP3 H113747 1.031 6.807 12.285 0.5965 0.5272 -0.2189 +67380TIP3 H213748 0.917 6.722 12.235 1.8406 -0.2994 -1.7052 +67381TIP3 OH213749 8.257 6.971 12.852 -1.2612 0.4349 -0.4739 +67381TIP3 H113750 8.237 6.887 12.811 -1.4654 0.5714 -0.6515 +67381TIP3 H213751 8.337 6.954 12.902 -1.9078 -0.1605 0.3962 +67382TIP3 OH213752 4.196 8.516 9.710 0.3368 0.0731 -0.0619 +67382TIP3 H113753 4.154 8.435 9.681 -1.4675 1.4741 -1.6099 +67382TIP3 H213754 4.151 8.538 9.792 -0.1104 0.1804 -0.3313 +67383TIP3 OH213755 7.379 11.522 12.158 -0.2874 0.0744 0.1493 +67383TIP3 H113756 7.446 11.516 12.089 -0.1261 1.3660 0.1719 +67383TIP3 H213757 7.421 11.571 12.228 -0.6742 -0.6643 0.9228 +67384TIP3 OH213758 10.021 0.400 15.599 -0.3599 0.1209 -0.3473 +67384TIP3 H113759 9.984 0.482 15.633 1.0008 0.8990 -0.6740 +67384TIP3 H213760 10.082 0.371 15.666 0.1300 0.0858 -0.7952 +67385TIP3 OH213761 11.014 5.301 10.928 -0.0913 0.0885 0.3524 +67385TIP3 H113762 11.040 5.368 10.991 -0.6114 -0.5582 1.2791 +67385TIP3 H213763 11.039 5.218 10.969 -0.5546 -0.3535 -0.2355 +67386TIP3 OH213764 6.737 10.740 10.462 -0.0179 0.8994 -0.1045 +67386TIP3 H113765 6.751 10.746 10.368 -0.5556 0.4709 -0.2189 +67386TIP3 H213766 6.802 10.676 10.492 -2.5001 -2.2708 -0.8624 +67387TIP3 OH213767 9.856 1.492 13.803 0.3320 0.2463 -0.0770 +67387TIP3 H113768 9.803 1.497 13.723 -1.2126 2.0606 0.9846 +67387TIP3 H213769 9.806 1.435 13.861 -0.2635 1.5753 0.7549 +67388TIP3 OH213770 0.161 6.680 13.318 0.7005 -0.1753 -0.1463 +67388TIP3 H113771 0.137 6.598 13.273 0.1299 -0.3272 0.4135 +67388TIP3 H213772 0.079 6.729 13.324 1.5409 1.9413 -3.3498 +67389TIP3 OH213773 11.048 1.768 10.709 0.3649 0.7607 0.1016 +67389TIP3 H113774 11.125 1.719 10.738 -0.1433 0.3004 0.6663 +67389TIP3 H213775 11.055 1.852 10.754 -0.9141 -0.2763 2.3818 +67390TIP3 OH213776 9.623 1.808 14.635 -0.3089 -0.7561 0.1536 +67390TIP3 H113777 9.563 1.873 14.600 0.6348 0.0869 0.0370 +67390TIP3 H213778 9.567 1.742 14.675 -1.2884 0.5491 1.0282 +67391TIP3 OH213779 9.305 0.436 14.032 0.7980 -0.0183 0.0701 +67391TIP3 H113780 9.302 0.367 13.965 -0.3771 1.1133 -1.1130 +67391TIP3 H213781 9.376 0.494 14.004 -0.2802 0.9549 -0.7769 +67392TIP3 OH213782 0.043 5.726 14.866 0.1038 -0.0627 0.5047 +67392TIP3 H113783 0.014 5.672 14.939 0.8079 1.5203 2.0454 +67392TIP3 H213784 0.100 5.792 14.906 -1.0450 2.0962 -1.1601 +67393TIP3 OH213785 3.206 0.091 13.933 -0.0675 -0.2181 0.2782 +67393TIP3 H113786 3.275 0.116 13.872 -0.2617 0.2433 0.2455 +67393TIP3 H213787 3.172 0.174 13.967 0.2218 -0.4749 1.2151 +67394TIP3 OH213788 11.322 8.914 10.742 -0.0554 0.1728 0.1318 +67394TIP3 H113789 11.362 8.987 10.791 1.4861 -0.3292 -0.2995 +67394TIP3 H213790 11.363 8.918 10.656 -1.6679 0.1616 -0.6561 +67395TIP3 OH213791 10.376 11.661 14.915 0.4079 -0.4314 -0.3764 +67395TIP3 H113792 10.346 11.585 14.965 -1.7232 0.5111 -0.0966 +67395TIP3 H213793 10.327 11.656 14.833 -1.5968 1.7815 0.5563 +67396TIP3 OH213794 9.365 9.145 8.692 -0.3862 0.3247 -0.0159 +67396TIP3 H113795 9.313 9.107 8.764 -0.4471 0.9203 0.2550 +67396TIP3 H213796 9.362 9.078 8.624 0.6010 -0.7404 0.9481 +67397TIP3 OH213797 11.173 5.817 13.396 -0.2475 0.1152 0.0697 +67397TIP3 H113798 11.146 5.726 13.412 1.6536 -0.3282 1.0206 +67397TIP3 H213799 11.137 5.866 13.470 0.5595 -0.2560 0.7100 +67398TIP3 OH213800 2.122 1.222 8.033 -0.2579 -0.1429 -0.3838 +67398TIP3 H113801 2.046 1.165 8.045 0.3923 -0.6931 1.5971 +67398TIP3 H213802 2.190 1.182 8.087 0.3965 2.2071 0.6632 +67399TIP3 OH213803 9.373 8.133 12.822 -0.2472 -0.3539 -0.5407 +67399TIP3 H113804 9.407 8.093 12.902 1.4457 1.0170 -0.5324 +67399TIP3 H213805 9.423 8.091 12.751 -0.4382 -0.2471 -0.7396 +67400TIP3 OH213806 0.209 10.734 14.152 0.0557 0.5073 -0.3130 +67400TIP3 H113807 0.294 10.757 14.191 -0.2199 1.8438 -0.4516 +67400TIP3 H213808 0.231 10.679 14.077 0.7912 0.6798 -0.2346 +67401TIP3 OH213809 10.162 5.155 8.003 0.1842 0.2341 -0.0452 +67401TIP3 H113810 10.183 5.178 7.913 -0.3236 0.1432 -0.1895 +67401TIP3 H213811 10.068 5.140 8.003 0.0480 0.9944 0.6626 +67402TIP3 OH213812 10.813 7.123 13.997 -0.5285 -0.4247 0.1168 +67402TIP3 H113813 10.730 7.132 13.950 0.2084 -1.3199 -1.4352 +67402TIP3 H213814 10.847 7.038 13.969 0.8417 -0.1424 0.8392 +67403TIP3 OH213815 1.573 4.277 0.264 0.4207 -0.0163 0.6156 +67403TIP3 H113816 1.594 4.318 0.349 2.4259 -1.9162 1.1288 +67403TIP3 H213817 1.547 4.188 0.286 0.8569 -0.5071 -0.7569 +67404TIP3 OH213818 2.166 0.396 11.902 0.0300 0.1983 -0.3448 +67404TIP3 H113819 2.169 0.309 11.862 -1.5989 0.2981 -0.7708 +67404TIP3 H213820 2.256 0.426 11.901 0.2616 -0.3497 -2.7907 +67405TIP3 OH213821 4.213 7.493 9.307 -0.0735 0.4431 0.5011 +67405TIP3 H113822 4.212 7.420 9.245 0.1222 0.9697 -0.1392 +67405TIP3 H213823 4.236 7.569 9.253 -0.5157 1.0183 1.1066 +67406TIP3 OH213824 1.654 4.628 9.984 -0.3091 -0.1020 -0.7313 +67406TIP3 H113825 1.637 4.539 10.016 -2.6062 0.7841 0.7691 +67406TIP3 H213826 1.684 4.616 9.894 -2.8713 -2.3490 -1.4320 +67407TIP3 OH213827 7.458 9.185 15.135 0.0113 0.0562 0.0805 +67407TIP3 H113828 7.475 9.190 15.041 1.0146 -1.6004 0.1192 +67407TIP3 H213829 7.545 9.185 15.176 -0.3468 -0.5240 0.8945 +67408TIP3 OH213830 3.589 10.594 11.313 -0.0350 -0.3886 0.1034 +67408TIP3 H113831 3.658 10.660 11.309 -0.0531 -0.4311 -1.1019 +67408TIP3 H213832 3.629 10.516 11.275 -0.5101 -0.6310 0.0913 +67409TIP3 OH213833 7.790 10.318 8.917 0.5474 -0.3827 0.2366 +67409TIP3 H113834 7.816 10.254 8.983 -0.5757 -0.7430 0.3497 +67409TIP3 H213835 7.701 10.293 8.893 0.5429 0.4033 -0.6209 +67410TIP3 OH213836 6.056 5.768 11.201 -0.4263 -0.9129 -0.0697 +67410TIP3 H113837 5.982 5.714 11.226 -0.6311 0.1435 1.8206 +67410TIP3 H213838 6.117 5.761 11.274 -0.1092 0.7520 -0.1351 +67411TIP3 OH213839 7.179 6.307 9.692 0.0433 -0.3293 -0.1439 +67411TIP3 H113840 7.254 6.368 9.690 1.5431 -2.0933 -0.2008 +67411TIP3 H213841 7.152 6.307 9.784 -0.0786 0.5319 -0.1708 +67412TIP3 OH213842 11.191 6.799 9.497 0.2214 0.2252 -0.6203 +67412TIP3 H113843 11.124 6.863 9.519 -1.4052 -1.0665 -1.5360 +67412TIP3 H213844 11.248 6.844 9.435 -0.2106 1.1445 -0.3582 +67413TIP3 OH213845 10.626 5.071 11.295 0.1199 0.2157 0.0851 +67413TIP3 H113846 10.561 5.111 11.354 0.2157 0.8189 -0.2054 +67413TIP3 H213847 10.617 5.121 11.214 0.9858 0.3348 0.0588 +67414TIP3 OH213848 1.939 4.270 14.062 0.1717 -0.8192 0.0400 +67414TIP3 H113849 1.968 4.271 13.971 2.3368 0.6702 0.6768 +67414TIP3 H213850 1.883 4.348 14.069 -1.0338 -1.6314 -0.2839 +67415TIP3 OH213851 10.931 11.590 9.772 -0.0973 0.3008 -0.2330 +67415TIP3 H113852 10.957 11.504 9.805 0.1861 -0.2447 -1.7918 +67415TIP3 H213853 10.844 11.577 9.734 -0.8915 1.1632 1.2044 +67416TIP3 OH213854 6.178 6.485 12.869 -0.7789 -0.1434 0.2514 +67416TIP3 H113855 6.225 6.433 12.935 0.8915 -0.0662 -0.8357 +67416TIP3 H213856 6.234 6.560 12.853 -1.5034 0.1983 -0.7743 +67417TIP3 OH213857 5.128 8.969 14.067 -0.0490 -0.4774 -0.1256 +67417TIP3 H113858 5.090 9.041 14.017 2.0413 0.9549 0.2276 +67417TIP3 H213859 5.118 8.996 14.159 -1.1470 -1.6635 0.1252 +67418TIP3 OH213860 5.806 2.432 10.372 0.0388 -0.6505 -0.3535 +67418TIP3 H113861 5.777 2.443 10.281 0.5101 -0.2993 -0.4675 +67418TIP3 H213862 5.813 2.337 10.384 -0.2888 -0.7079 -0.5970 +67419TIP3 OH213863 11.228 1.007 11.207 -0.0911 0.3961 0.2597 +67419TIP3 H113864 11.156 0.956 11.169 0.2653 0.0962 -0.0156 +67419TIP3 H213865 11.262 1.058 11.133 -0.8543 1.5246 0.6639 +67420TIP3 OH213866 8.523 1.165 14.449 0.2612 0.3461 -0.2348 +67420TIP3 H113867 8.578 1.198 14.377 0.5623 0.9766 0.2720 +67420TIP3 H213868 8.450 1.227 14.453 0.2960 0.3665 0.0663 +67421TIP3 OH213869 10.262 0.766 7.568 -0.0097 0.1510 -0.6355 +67421TIP3 H113870 10.167 0.760 7.569 -0.0284 0.3038 -1.1883 +67421TIP3 H213871 10.281 0.854 7.534 0.3263 -0.4024 -1.9552 +67422TIP3 OH213872 7.641 6.413 9.398 -0.1665 -0.1495 -0.0907 +67422TIP3 H113873 7.726 6.430 9.438 -0.2687 0.4918 -0.1362 +67422TIP3 H213874 7.655 6.427 9.305 -0.3587 0.1185 -0.0804 +67423TIP3 OH213875 1.251 2.046 11.492 0.3065 -0.4799 0.2726 +67423TIP3 H113876 1.224 2.107 11.562 -0.5261 1.1817 -1.4034 +67423TIP3 H213877 1.240 1.960 11.531 -0.9768 0.3596 1.9409 +67424TIP3 OH213878 10.036 11.144 15.286 0.7834 0.1031 0.3973 +67424TIP3 H113879 10.120 11.125 15.327 0.5425 0.6782 1.1824 +67424TIP3 H213880 10.019 11.236 15.309 0.4082 0.2856 -0.5773 +67425TIP3 OH213881 0.001 9.808 10.750 0.4793 0.3208 0.1657 +67425TIP3 H113882 0.066 9.761 10.699 0.6285 -0.2228 0.8331 +67425TIP3 H213883 -0.058 9.846 10.686 1.6381 1.0941 -0.4612 +67426TIP3 OH213884 6.771 2.937 12.376 0.0856 0.1618 0.2023 +67426TIP3 H113885 6.756 2.906 12.286 0.1576 0.0891 0.2151 +67426TIP3 H213886 6.779 2.856 12.427 1.9079 0.1620 -0.0275 +67427TIP3 OH213887 6.044 10.046 10.059 0.3274 -0.0888 -0.0313 +67427TIP3 H113888 6.017 10.123 10.109 -2.2955 -0.4156 -0.8325 +67427TIP3 H213889 6.098 10.081 9.988 0.6951 0.7770 0.6468 +67428TIP3 OH213890 6.798 4.851 7.986 0.2370 0.5139 1.1931 +67428TIP3 H113891 6.818 4.759 8.004 0.8711 0.4938 0.4613 +67428TIP3 H213892 6.749 4.848 7.903 0.6234 0.8638 0.9528 +67429TIP3 OH213893 6.365 4.650 9.187 0.0493 -0.0069 -0.2487 +67429TIP3 H113894 6.370 4.554 9.183 0.5843 0.0111 -0.0864 +67429TIP3 H213895 6.351 4.677 9.096 1.2223 -0.1747 -0.4952 +67430TIP3 OH213896 11.663 3.311 8.210 0.0993 0.2007 0.0835 +67430TIP3 H113897 11.657 3.298 8.115 0.6001 0.3225 0.0318 +67430TIP3 H213898 11.738 3.370 8.221 0.4274 -0.2960 0.5949 +67431TIP3 OH213899 10.277 7.576 13.057 0.6307 -0.3837 -0.3038 +67431TIP3 H113900 10.346 7.518 13.090 -1.3189 -2.1520 0.9637 +67431TIP3 H213901 10.213 7.516 13.018 0.3067 1.2816 -2.4967 +67432TIP3 OH213902 1.162 9.679 10.707 0.6669 -0.1098 0.3550 +67432TIP3 H113903 1.144 9.670 10.613 -1.7946 -0.0546 0.7360 +67432TIP3 H213904 1.210 9.600 10.730 -0.6035 -1.2057 -0.5945 +67433TIP3 OH213905 9.962 4.553 13.738 -0.1995 -0.1406 -0.0679 +67433TIP3 H113906 10.046 4.538 13.694 0.5304 2.0027 0.4639 +67433TIP3 H213907 9.970 4.507 13.821 0.5169 0.1534 0.0380 +67434TIP3 OH213908 11.150 10.117 10.441 0.4928 0.0338 -0.3778 +67434TIP3 H113909 11.082 10.176 10.407 1.6802 0.6147 -1.8571 +67434TIP3 H213910 11.149 10.131 10.535 0.4082 2.0936 -0.6468 +67435TIP3 OH213911 9.873 5.063 8.989 0.1390 0.3892 0.3439 +67435TIP3 H113912 9.967 5.065 8.973 -0.1232 0.4364 -1.3549 +67435TIP3 H213913 9.833 5.086 8.905 -1.3887 0.8255 1.1454 +67436TIP3 OH213914 9.266 6.666 8.133 -0.4082 -0.0369 0.7190 +67436TIP3 H113915 9.291 6.702 8.048 1.2437 -1.0183 0.7427 +67436TIP3 H213916 9.239 6.576 8.113 3.1764 -1.4440 1.5223 +67437TIP3 OH213917 7.773 2.387 9.718 0.2533 -0.0783 -0.2411 +67437TIP3 H113918 7.864 2.412 9.701 0.1288 -0.5669 -1.7603 +67437TIP3 H213919 7.728 2.401 9.635 -1.4528 1.6483 0.8897 +67438TIP3 OH213920 7.877 7.170 14.923 -0.5941 0.0977 0.3021 +67438TIP3 H113921 7.789 7.155 14.958 -0.5171 -2.7413 -0.5300 +67438TIP3 H213922 7.936 7.147 14.995 -0.5149 -0.8071 -0.0413 +67439TIP3 OH213923 1.301 3.741 9.617 0.1750 0.4752 0.0852 +67439TIP3 H113924 1.293 3.808 9.549 -0.9290 0.4575 0.1860 +67439TIP3 H213925 1.394 3.720 9.618 0.3141 0.9611 -0.9497 +67440TIP3 OH213926 4.112 11.540 14.090 0.3851 -0.3845 -0.4305 +67440TIP3 H113927 4.026 11.498 14.097 -0.4734 1.1625 -1.0920 +67440TIP3 H213928 4.144 11.513 14.004 0.4164 -0.6833 -0.3279 +67441TIP3 OH213929 2.795 0.200 12.571 -0.1312 -0.0062 1.1611 +67441TIP3 H113930 2.875 0.237 12.607 -0.1472 0.4437 0.7483 +67441TIP3 H213931 2.726 0.230 12.631 -0.3569 1.9599 0.0098 +67442TIP3 OH213932 5.542 7.910 9.114 -0.1185 -0.2034 -0.0243 +67442TIP3 H113933 5.450 7.930 9.096 0.6899 1.5229 -2.9470 +67442TIP3 H213934 5.553 7.819 9.086 -0.9082 -0.4098 0.3106 +67443TIP3 OH213935 9.109 11.206 16.004 0.5599 0.1368 0.2813 +67443TIP3 H113936 9.088 11.183 15.914 2.0480 1.6662 -0.5130 +67443TIP3 H213937 9.163 11.134 16.036 0.1002 -0.3672 -0.0727 +67444TIP3 OH213938 5.162 9.379 15.869 0.3338 0.3444 0.1531 +67444TIP3 H113939 5.255 9.359 15.872 0.4968 0.4414 -2.2124 +67444TIP3 H213940 5.119 9.295 15.887 0.8780 0.1207 0.4427 +67445TIP3 OH213941 0.817 11.374 9.984 0.0510 0.1183 -0.3882 +67445TIP3 H113942 0.762 11.409 10.053 -1.1850 0.7491 -1.6476 +67445TIP3 H213943 0.889 11.437 9.976 -0.3888 0.6237 -0.4053 +67446TIP3 OH213944 5.644 5.304 11.789 0.6522 -0.3854 -0.2140 +67446TIP3 H113945 5.591 5.248 11.845 1.2155 -2.4961 -1.6773 +67446TIP3 H213946 5.582 5.366 11.751 -0.9513 -2.8803 -2.0174 +67447TIP3 OH213947 8.096 1.528 8.710 0.3236 0.2045 0.9505 +67447TIP3 H113948 8.011 1.529 8.666 -0.0846 -2.7861 1.4607 +67447TIP3 H213949 8.085 1.588 8.784 -1.3562 -0.1141 0.9963 +67448TIP3 OH213950 7.186 2.557 16.022 0.2426 0.3469 0.2508 +67448TIP3 H113951 7.188 2.606 16.105 1.1049 2.4027 -0.8979 +67448TIP3 H213952 7.096 2.525 16.015 -0.1977 1.2735 1.3644 +67449TIP3 OH213953 7.721 1.932 16.366 0.0761 -0.3263 -0.1426 +67449TIP3 H113954 7.764 1.854 16.401 -0.1528 -0.2522 0.3144 +67449TIP3 H213955 7.773 2.006 16.399 1.0993 -0.3152 -1.6911 +67450TIP3 OH213956 11.610 6.393 8.247 0.2437 -1.3052 -0.2986 +67450TIP3 H113957 11.538 6.364 8.191 -0.8845 2.5724 -1.1786 +67450TIP3 H213958 11.567 6.446 8.315 2.0935 -0.3569 0.1955 +67451TIP3 OH213959 7.502 2.050 14.429 0.2603 0.0186 -0.6546 +67451TIP3 H113960 7.559 2.021 14.358 0.3450 0.8729 -0.9465 +67451TIP3 H213961 7.480 2.140 14.406 -0.4298 0.0081 -0.0470 +67452TIP3 OH213962 10.517 2.691 9.695 -0.5462 -0.0414 -0.7134 +67452TIP3 H113963 10.587 2.717 9.755 -1.0125 0.8088 -0.5260 +67452TIP3 H213964 10.532 2.598 9.680 -0.8472 -0.4795 1.3301 +67453TIP3 OH213965 6.283 9.871 9.816 0.1079 -0.7481 -0.3779 +67453TIP3 H113966 6.292 9.820 9.736 1.3778 -1.1519 -0.0027 +67453TIP3 H213967 6.365 9.920 9.823 0.0430 -0.7601 0.6971 +67454TIP3 OH213968 9.345 3.565 13.250 0.0037 0.3346 0.2123 +67454TIP3 H113969 9.362 3.488 13.196 -1.0493 0.4009 -0.2322 +67454TIP3 H213970 9.413 3.627 13.225 -1.4211 1.0072 -2.2992 +67455TIP3 OH213971 8.461 3.055 11.082 -0.7574 0.5389 0.1952 +67455TIP3 H113972 8.377 3.026 11.117 -0.4629 0.7069 1.0654 +67455TIP3 H213973 8.489 2.985 11.024 -1.6667 0.6432 -0.3828 +67456TIP3 OH213974 10.629 7.745 11.521 0.3005 0.9876 -0.2399 +67456TIP3 H113975 10.550 7.735 11.574 -1.0948 2.7304 -1.9149 +67456TIP3 H213976 10.701 7.732 11.584 -1.1886 -2.3784 1.0043 +67457TIP3 OH213977 9.268 0.108 12.378 -0.0028 -0.0811 -0.0585 +67457TIP3 H113978 9.178 0.100 12.348 -0.1479 2.2643 -0.4156 +67457TIP3 H213979 9.278 0.039 12.444 -2.2796 0.0636 0.5174 +67458TIP3 OH213980 2.367 2.708 10.766 0.3618 -0.2442 -0.0934 +67458TIP3 H113981 2.291 2.750 10.808 0.8617 0.7607 -0.1773 +67458TIP3 H213982 2.337 2.687 10.678 -0.5776 -2.0320 0.5810 +67459TIP3 OH213983 10.181 10.399 11.808 0.4474 -0.2817 0.5483 +67459TIP3 H113984 10.187 10.486 11.848 0.8190 -0.3888 0.7257 +67459TIP3 H213985 10.231 10.342 11.867 1.3193 -0.3771 -0.2610 +67460TIP3 OH213986 5.694 1.799 13.618 -0.0528 -0.0986 -0.0619 +67460TIP3 H113987 5.601 1.805 13.596 0.6945 1.6148 -3.2733 +67460TIP3 H213988 5.710 1.873 13.676 -0.4189 0.3718 -0.5615 +67461TIP3 OH213989 5.754 0.370 9.236 0.2958 -0.1446 0.2435 +67461TIP3 H113990 5.844 0.400 9.222 0.1235 1.1108 1.6121 +67461TIP3 H213991 5.757 0.276 9.217 1.8516 -0.0976 0.1112 +67462TIP3 OH213992 4.945 9.575 14.715 -0.2644 0.3894 -0.0938 +67462TIP3 H113993 5.012 9.518 14.676 -1.2840 -0.6902 -0.3531 +67462TIP3 H213994 4.935 9.542 14.804 0.6003 1.5305 0.4522 +67463TIP3 OH213995 8.707 11.513 9.380 0.4762 0.6688 0.4620 +67463TIP3 H113996 8.797 11.528 9.409 1.0512 0.7525 -1.2246 +67463TIP3 H213997 8.689 11.423 9.406 1.3116 0.4152 0.2217 +67464TIP3 OH213998 2.794 10.510 10.389 -0.1222 0.2286 -0.4210 +67464TIP3 H113999 2.786 10.433 10.332 0.7016 0.5742 -1.0110 +67464TIP3 H214000 2.849 10.571 10.340 -0.5518 1.0979 0.1525 +67465TIP3 OH214001 8.692 4.090 10.396 0.3685 -0.7653 0.3827 +67465TIP3 H114002 8.609 4.052 10.367 -0.1885 1.5757 -1.4534 +67465TIP3 H214003 8.751 4.081 10.321 -0.1860 2.8118 -0.6820 +67466TIP3 OH214004 9.777 11.721 14.987 -0.2629 -0.6460 0.1306 +67466TIP3 H114005 9.711 11.663 15.025 0.2302 -0.1430 1.8681 +67466TIP3 H214006 9.837 11.662 14.942 -2.1023 -1.0750 -1.9351 +67467TIP3 OH214007 3.157 6.699 12.296 0.2902 0.0899 -0.4794 +67467TIP3 H114008 3.207 6.652 12.230 0.9215 -0.3055 0.2645 +67467TIP3 H214009 3.219 6.763 12.332 0.4249 -0.7240 0.7798 +67468TIP3 OH214010 2.326 4.360 14.589 -0.8556 -0.2158 -0.2122 +67468TIP3 H114011 2.386 4.365 14.515 1.1839 2.0898 1.4534 +67468TIP3 H214012 2.337 4.270 14.623 -0.2460 -0.6105 -1.4133 +67469TIP3 OH214013 6.717 4.191 14.233 0.1766 -0.0662 0.7610 +67469TIP3 H114014 6.758 4.118 14.186 0.7824 0.5260 0.3414 +67469TIP3 H214015 6.624 4.182 14.215 0.1932 -0.9777 1.0698 +67470TIP3 OH214016 7.352 9.992 10.556 -0.4257 -0.4593 0.2493 +67470TIP3 H114017 7.316 9.911 10.591 -0.2931 -1.0754 -0.9927 +67470TIP3 H214018 7.437 10.001 10.598 1.0328 -2.7314 -1.9770 +67471TIP3 OH214019 6.257 0.082 12.259 0.2840 -0.1092 0.0588 +67471TIP3 H114020 6.213 0.140 12.321 0.4546 1.2183 -0.9981 +67471TIP3 H214021 6.192 0.017 12.235 -0.2165 0.1934 0.5935 +67472TIP3 OH214022 2.314 8.797 13.402 0.0317 -0.1583 -0.0070 +67472TIP3 H114023 2.258 8.854 13.349 -0.5661 0.4576 1.2436 +67472TIP3 H214024 2.396 8.846 13.411 0.7564 -0.9942 -1.7118 +67473TIP3 OH214025 6.757 11.194 8.555 -0.7191 -0.4884 0.2240 +67473TIP3 H114026 6.807 11.256 8.504 0.0138 -0.0476 1.4384 +67473TIP3 H214027 6.666 11.215 8.536 -0.4691 0.1958 -0.2533 +67474TIP3 OH214028 11.560 3.711 10.606 -0.6180 0.1278 -0.3201 +67474TIP3 H114029 11.626 3.762 10.653 -1.1426 1.4956 -1.0105 +67474TIP3 H214030 11.482 3.767 10.607 -2.5876 -2.3433 2.5008 +67475TIP3 OH214031 1.788 10.662 8.468 0.0308 -0.3864 0.5484 +67475TIP3 H114032 1.862 10.717 8.494 0.1215 -0.2012 -0.0757 +67475TIP3 H214033 1.715 10.723 8.459 0.2342 -0.2891 -0.5664 +67476TIP3 OH214034 10.529 6.622 14.249 0.7337 0.3197 0.3133 +67476TIP3 H114035 10.528 6.711 14.284 0.7020 -0.3951 2.2475 +67476TIP3 H214036 10.618 6.592 14.261 0.6142 -0.0997 0.1637 +67477TIP3 OH214037 11.221 1.709 14.269 -0.1221 -0.3396 -0.3128 +67477TIP3 H114038 11.171 1.651 14.327 -2.1597 0.2073 -1.4217 +67477TIP3 H214039 11.196 1.797 14.296 0.0236 -0.0545 -1.0796 +67478TIP3 OH214040 5.951 5.943 10.591 -0.1156 -0.1527 -0.2482 +67478TIP3 H114041 5.924 6.007 10.657 0.1236 -0.2326 -0.0701 +67478TIP3 H214042 5.892 5.959 10.517 -0.6406 -0.3194 0.1274 +67479TIP3 OH214043 3.252 10.592 12.910 -0.1398 -0.7845 0.1298 +67479TIP3 H114044 3.170 10.625 12.949 1.3603 2.1701 1.1071 +67479TIP3 H214045 3.271 10.512 12.959 -0.5736 0.5177 2.6219 +67480TIP3 OH214046 9.405 6.352 14.496 0.4815 0.4087 -0.4356 +67480TIP3 H114047 9.324 6.301 14.501 -0.2126 1.3603 -1.4798 +67480TIP3 H214048 9.420 6.362 14.402 3.0568 -1.6470 -0.3565 +67481TIP3 OH214049 8.452 7.131 14.958 0.8445 0.2327 -0.4211 +67481TIP3 H114050 8.402 7.079 14.896 1.3179 0.5357 -1.0716 +67481TIP3 H214051 8.539 7.138 14.918 1.4965 -0.4981 0.7872 +67482TIP3 OH214052 10.294 6.993 13.035 0.1093 0.4243 -0.7586 +67482TIP3 H114053 10.321 6.910 12.996 0.2185 0.8196 -1.5419 +67482TIP3 H214054 10.219 7.022 12.983 0.6156 1.2372 -1.0698 +67483TIP3 OH214055 3.964 9.150 15.466 0.2781 0.2567 0.0821 +67483TIP3 H114056 3.977 9.176 15.375 -0.5787 0.4252 -0.0035 +67483TIP3 H214057 4.023 9.076 15.479 -0.4642 -0.5448 -0.9662 +67484TIP3 OH214058 0.342 6.082 9.269 0.0878 0.0536 -0.6700 +67484TIP3 H114059 0.435 6.099 9.285 -0.0858 -0.2252 0.7428 +67484TIP3 H214060 0.300 6.168 9.273 0.0581 0.0011 0.4099 +67485TIP3 OH214061 10.112 0.587 10.810 0.6676 0.2234 -0.1960 +67485TIP3 H114062 10.085 0.496 10.798 -1.5591 0.9871 -1.5412 +67485TIP3 H214063 10.071 0.614 10.892 -0.4553 0.5703 -0.8427 +67486TIP3 OH214064 7.387 1.761 11.055 -0.3626 -0.0922 -0.3613 +67486TIP3 H114065 7.349 1.813 10.983 -0.5606 0.4650 0.1358 +67486TIP3 H214066 7.360 1.807 11.134 -0.6791 -1.0583 0.1029 +67487TIP3 OH214067 3.133 4.216 9.250 0.4114 -0.0832 0.1209 +67487TIP3 H114068 3.220 4.251 9.228 0.0707 0.6768 -0.0813 +67487TIP3 H214069 3.073 4.266 9.194 -0.1538 -0.6052 0.2536 +67488TIP3 OH214070 6.513 5.680 10.230 0.1762 -0.0532 0.3720 +67488TIP3 H114071 6.586 5.617 10.234 0.3255 -0.0666 -1.4337 +67488TIP3 H214072 6.487 5.679 10.138 -1.2613 0.9309 0.7472 +67489TIP3 OH214073 4.756 11.573 13.559 0.1315 -0.0215 0.1639 +67489TIP3 H114074 4.749 11.481 13.532 0.4993 0.2622 -0.9470 +67489TIP3 H214075 4.711 11.621 13.490 -2.3366 0.4852 2.0062 +67490TIP3 OH214076 8.819 10.418 13.520 -0.0560 0.4444 -0.0916 +67490TIP3 H114077 8.780 10.443 13.604 1.6043 0.7678 0.6150 +67490TIP3 H214078 8.819 10.498 13.468 -1.4286 0.1613 -0.5866 +67491TIP3 OH214079 3.406 3.281 13.768 -0.3615 -0.1169 0.3018 +67491TIP3 H114080 3.443 3.219 13.706 -1.4839 -0.5851 0.0712 +67491TIP3 H214081 3.336 3.233 13.812 -1.4837 1.0612 -0.1154 +67492TIP3 OH214082 6.164 0.680 9.731 0.5099 -0.0755 -0.4023 +67492TIP3 H114083 6.130 0.616 9.794 0.0404 1.4578 0.9590 +67492TIP3 H214084 6.231 0.728 9.779 0.9941 0.3319 -1.4598 +67493TIP3 OH214085 6.493 6.419 14.525 0.2733 0.3239 -0.0341 +67493TIP3 H114086 6.436 6.384 14.457 -0.1313 -1.3585 1.1130 +67493TIP3 H214087 6.517 6.343 14.578 1.6881 1.3650 0.9071 +67494TIP3 OH214088 0.932 6.847 13.465 0.4132 -0.4713 -0.4021 +67494TIP3 H114089 0.934 6.802 13.549 0.3604 -0.6279 -0.4832 +67494TIP3 H214090 0.846 6.824 13.428 -0.3624 1.0986 0.3219 +67495TIP3 OH214091 7.331 5.570 12.481 -0.0782 0.3134 0.0782 +67495TIP3 H114092 7.356 5.588 12.390 1.0722 -1.0724 0.0743 +67495TIP3 H214093 7.413 5.576 12.530 -1.0330 3.6716 1.5684 +67496TIP3 OH214094 2.464 7.189 9.454 -0.1105 0.1522 0.2070 +67496TIP3 H114095 2.496 7.197 9.364 -1.1416 0.3785 -0.1477 +67496TIP3 H214096 2.539 7.154 9.503 -0.0986 -1.7303 -1.0846 +67497TIP3 OH214097 10.121 10.369 8.887 -0.0180 -0.5892 0.1069 +67497TIP3 H114098 10.072 10.449 8.872 -0.0234 -0.8982 -1.7292 +67497TIP3 H214099 10.124 10.325 8.802 3.4894 -0.5675 0.0534 +67498TIP3 OH214100 6.305 6.378 10.286 -0.5208 -0.2722 -0.0150 +67498TIP3 H114101 6.316 6.295 10.333 -2.2096 -0.0566 0.8316 +67498TIP3 H214102 6.215 6.376 10.255 -0.8391 1.5550 0.6737 +67499TIP3 OH214103 11.052 9.077 12.861 -0.0715 -0.1642 -0.0782 +67499TIP3 H114104 11.133 9.036 12.892 -0.4831 -0.4523 0.6679 +67499TIP3 H214105 10.992 9.069 12.936 -0.2918 1.4569 -0.0547 +67500TIP3 OH214106 11.283 2.478 15.259 -0.1176 -0.5619 -0.1016 +67500TIP3 H114107 11.347 2.549 15.267 -1.7659 0.9077 0.6150 +67500TIP3 H214108 11.300 2.440 15.173 2.0420 -0.5810 0.2750 +67501TIP3 OH214109 8.794 11.361 8.640 0.1515 0.4249 -0.4406 +67501TIP3 H114110 8.851 11.333 8.711 -1.3799 -0.3689 0.5342 +67501TIP3 H214111 8.842 11.432 8.597 1.2561 0.7022 1.1666 +67502TIP3 OH214112 0.073 4.127 13.766 0.8984 -0.0401 0.1201 +67502TIP3 H114113 0.019 4.207 13.766 -0.2680 -0.7729 1.8199 +67502TIP3 H214114 0.141 4.144 13.831 0.3363 -0.6026 0.8716 +67503TIP3 OH214115 4.377 0.857 11.411 -0.8571 -0.0681 0.6598 +67503TIP3 H114116 4.423 0.845 11.494 1.2517 -1.5580 -0.6103 +67503TIP3 H214117 4.405 0.944 11.381 0.5515 -0.6079 0.3097 +67504TIP3 OH214118 6.474 2.544 8.807 0.2163 0.1453 -0.6903 +67504TIP3 H114119 6.482 2.639 8.798 -0.6525 0.2645 -0.3389 +67504TIP3 H214120 6.405 2.520 8.746 0.4320 -0.2604 -0.7739 +67505TIP3 OH214121 5.139 10.744 13.924 0.0817 -0.0666 -0.5638 +67505TIP3 H114122 5.135 10.729 14.019 1.2383 1.0925 -0.2995 +67505TIP3 H214123 5.095 10.828 13.912 1.7878 0.8626 -0.7251 +67506TIP3 OH214124 8.718 2.161 11.237 0.7500 -0.3601 0.3228 +67506TIP3 H114125 8.678 2.075 11.249 1.6635 -1.3554 -2.7201 +67506TIP3 H214126 8.644 2.221 11.225 0.1158 -0.8942 1.4544 +67507TIP3 OH214127 11.359 8.479 8.016 0.6773 -0.0341 0.0274 +67507TIP3 H114128 11.300 8.476 7.941 0.1774 -2.5817 0.4367 +67507TIP3 H214129 11.302 8.494 8.091 0.8549 -0.0238 0.1620 +67508TIP3 OH214130 3.642 0.479 14.990 -0.3896 -0.3146 0.1080 +67508TIP3 H114131 3.738 0.480 14.994 -0.2458 0.0508 -1.9796 +67508TIP3 H214132 3.615 0.413 15.054 1.2908 -0.8881 0.2715 +67509TIP3 OH214133 5.862 5.482 13.103 0.1348 -0.3170 -0.3275 +67509TIP3 H114134 5.806 5.451 13.031 -1.6937 -0.4635 1.0884 +67509TIP3 H214135 5.806 5.478 13.180 2.4753 -1.5973 1.4289 +67510TIP3 OH214136 2.501 -0.017 13.128 -0.2941 -0.1045 0.3958 +67510TIP3 H114137 2.496 0.005 13.035 0.2793 0.1138 0.4117 +67510TIP3 H214138 2.439 0.043 13.170 -1.1401 -0.7388 0.0709 +67511TIP3 OH214139 10.393 0.322 9.292 0.4350 0.5413 -0.4740 +67511TIP3 H114140 10.308 0.304 9.332 0.3377 -0.1780 -0.9792 +67511TIP3 H214141 10.372 0.354 9.204 0.6866 0.4240 -0.5768 +67512TIP3 OH214142 2.902 6.332 7.758 -0.8871 0.1007 -0.4796 +67512TIP3 H114143 2.874 6.315 7.668 -1.1726 -0.5199 -0.2816 +67512TIP3 H214144 2.916 6.245 7.795 0.9215 0.3819 -0.4422 +67513TIP3 OH214145 3.225 7.532 13.405 0.6690 0.1495 0.1802 +67513TIP3 H114146 3.209 7.490 13.321 1.7077 -0.5370 0.3005 +67513TIP3 H214147 3.276 7.467 13.454 -0.2235 0.3850 1.4728 +67514TIP3 OH214148 1.553 3.070 9.913 -0.1538 0.0929 0.6369 +67514TIP3 H114149 1.511 3.028 9.987 -3.0195 2.7156 0.7331 +67514TIP3 H214150 1.484 3.123 9.873 2.1249 1.4902 -1.8324 +67515TIP3 OH214151 10.482 2.188 10.748 -0.0915 -0.1618 0.0021 +67515TIP3 H114152 10.416 2.244 10.708 -0.6577 -1.1392 -0.4360 +67515TIP3 H214153 10.475 2.105 10.702 1.0547 -0.4628 0.3433 +67516TIP3 OH214154 7.893 11.464 13.022 -0.0597 0.3002 0.1381 +67516TIP3 H114155 7.948 11.386 13.014 0.7062 0.9706 -1.6632 +67516TIP3 H214156 7.804 11.432 13.011 0.1531 -0.4728 0.6094 +67517TIP3 OH214157 1.545 2.549 9.683 -0.2458 -0.2812 -0.0307 +67517TIP3 H114158 1.624 2.498 9.664 -0.5266 -0.4327 -0.8315 +67517TIP3 H214159 1.571 2.608 9.754 0.7195 -0.0301 -0.5677 +67518TIP3 OH214160 3.044 8.128 10.921 0.4030 0.6641 0.8371 +67518TIP3 H114161 3.001 8.048 10.891 0.9218 0.9786 -0.8732 +67518TIP3 H214162 2.973 8.192 10.929 0.2536 0.6025 0.1063 +67519TIP3 OH214163 7.107 11.333 13.619 0.4865 -0.0918 0.9291 +67519TIP3 H114164 7.199 11.358 13.626 0.1373 1.5919 -0.0320 +67519TIP3 H214165 7.098 11.299 13.530 -0.0816 1.0396 0.5343 +67520TIP3 OH214166 8.748 10.386 9.316 0.7216 -0.5271 -0.2521 +67520TIP3 H114167 8.713 10.427 9.237 -0.9871 0.5528 1.0066 +67520TIP3 H214168 8.843 10.402 9.311 0.3230 2.3202 -0.5731 +67521TIP3 OH214169 3.960 5.325 11.350 0.0507 0.0459 0.5020 +67521TIP3 H114170 4.049 5.297 11.330 -0.1792 0.6286 -1.6364 +67521TIP3 H214171 3.907 5.246 11.340 -0.1573 0.4223 -2.3177 +67522TIP3 OH214172 0.625 10.872 9.041 0.0772 -0.0885 -0.1638 +67522TIP3 H114173 0.625 10.881 9.136 -0.9089 -1.3298 -0.0248 +67522TIP3 H214174 0.639 10.779 9.025 -0.2949 0.0135 -1.2188 +67523TIP3 OH214175 1.380 3.858 8.067 0.0382 0.0693 0.2134 +67523TIP3 H114176 1.319 3.784 8.070 0.5732 -0.4454 -0.9805 +67523TIP3 H214177 1.368 3.902 8.151 -2.6088 0.5146 -0.3238 +67524TIP3 OH214178 9.470 10.528 16.091 -0.2147 -0.1512 -0.3008 +67524TIP3 H114179 9.467 10.613 16.133 -1.8664 0.8929 -2.3047 +67524TIP3 H214180 9.379 10.509 16.069 0.4140 -1.0796 -2.3813 +67525TIP3 OH214181 7.764 4.789 7.552 -0.5310 0.8952 0.0977 +67525TIP3 H114182 7.686 4.747 7.516 0.1842 0.0826 -0.5442 +67525TIP3 H214183 7.766 4.876 7.511 -0.5027 0.5065 -0.7386 +67526TIP3 OH214184 6.689 8.056 14.437 0.0267 0.1812 0.4698 +67526TIP3 H114185 6.695 7.961 14.445 -1.4718 0.0316 0.1632 +67526TIP3 H214186 6.620 8.070 14.373 -0.5074 1.4818 1.2861 +67527TIP3 OH214187 2.306 0.096 13.281 0.0346 0.2354 0.2032 +67527TIP3 H114188 2.349 0.110 13.365 -0.7065 0.1302 0.6050 +67527TIP3 H214189 2.213 0.093 13.302 -0.1502 0.1281 -0.6125 +67528TIP3 OH214190 0.026 0.631 12.809 0.2999 -0.1091 0.0525 +67528TIP3 H114191 -0.003 0.555 12.859 -1.2358 0.9638 0.8738 +67528TIP3 H214192 0.091 0.673 12.864 2.3789 -1.6370 -1.0958 +67529TIP3 OH214193 10.024 1.418 10.273 -0.3381 -0.2145 0.1318 +67529TIP3 H114194 10.050 1.334 10.236 -0.6865 -0.6523 0.8839 +67529TIP3 H214195 10.016 1.403 10.367 1.6171 1.1570 0.5796 +67530TIP3 OH214196 8.514 2.371 11.158 0.2762 -0.0092 -0.0869 +67530TIP3 H114197 8.450 2.390 11.226 -0.4032 3.4276 -1.5022 +67530TIP3 H214198 8.462 2.340 11.084 0.9640 -3.1661 0.5928 +67531TIP3 OH214199 3.892 4.650 10.157 0.2607 0.3809 -0.2790 +67531TIP3 H114200 3.893 4.641 10.253 -1.7592 -0.1093 -0.2608 +67531TIP3 H214201 3.800 4.660 10.135 0.6912 0.4345 -2.1975 +67532TIP3 OH214202 1.520 8.721 7.248 0.2367 0.4077 0.1671 +67532TIP3 H114203 1.533 8.809 7.214 -2.9607 0.5733 -0.9510 +67532TIP3 H214204 1.465 8.733 7.325 -0.4845 -0.6307 -0.1737 +67533TIP3 OH214205 10.696 3.086 13.581 -0.1907 0.5286 0.3343 +67533TIP3 H114206 10.612 3.132 13.579 -0.6072 -0.2295 -0.1248 +67533TIP3 H214207 10.677 3.000 13.545 0.7125 0.2140 0.5782 +67534TIP3 OH214208 10.276 7.252 12.559 -0.6492 0.2765 -0.2413 +67534TIP3 H114209 10.195 7.219 12.519 -0.9848 0.0917 0.5699 +67534TIP3 H214210 10.247 7.297 12.638 0.0776 -0.2815 0.3648 +67535TIP3 OH214211 7.522 7.283 10.391 -0.6803 -0.1794 0.0550 +67535TIP3 H114212 7.450 7.220 10.390 -0.3733 -0.7111 3.0962 +67535TIP3 H214213 7.527 7.312 10.482 0.7143 2.5219 -0.7706 +67536TIP3 OH214214 2.103 8.932 14.417 -0.5626 -0.0709 0.2124 +67536TIP3 H114215 2.176 8.987 14.448 -0.4852 0.3864 -0.7562 +67536TIP3 H214216 2.145 8.865 14.364 -0.5848 -1.5409 1.9729 +67537TIP3 OH214217 11.381 3.391 14.122 -1.0019 -0.1367 -0.1268 +67537TIP3 H114218 11.389 3.305 14.083 -1.2713 -0.1953 -0.0569 +67537TIP3 H214219 11.433 3.449 14.066 -2.6575 0.0860 -1.5211 +67538TIP3 OH214220 2.489 8.265 13.717 -0.2313 0.5819 -0.3327 +67538TIP3 H114221 2.562 8.298 13.769 -0.5114 0.1240 0.3644 +67538TIP3 H214222 2.514 8.176 13.693 -0.7769 0.2305 0.3592 +67539TIP3 OH214223 8.625 2.842 14.180 0.7434 0.1847 0.1553 +67539TIP3 H114224 8.665 2.762 14.145 0.8040 -0.4668 1.6466 +67539TIP3 H214225 8.564 2.870 14.112 1.6236 -0.4278 -0.9183 +67540TIP3 OH214226 4.375 9.736 12.138 0.3789 -0.5730 0.0519 +67540TIP3 H114227 4.377 9.792 12.215 0.3353 -2.3251 1.3936 +67540TIP3 H214228 4.289 9.694 12.141 -1.3603 2.1721 -3.2115 +67541TIP3 OH214229 7.430 5.575 14.939 -0.2766 0.1000 -0.3893 +67541TIP3 H114230 7.397 5.529 15.015 1.1690 -0.0668 0.1793 +67541TIP3 H214231 7.398 5.665 14.949 -0.5505 -0.0558 0.1261 +67542TIP3 OH214232 0.780 6.896 15.255 0.1118 -0.0022 -0.3526 +67542TIP3 H114233 0.827 6.823 15.297 0.5858 0.8688 0.6951 +67542TIP3 H214234 0.715 6.853 15.200 -1.0915 -1.2758 1.8776 +67543TIP3 OH214235 4.138 6.298 9.878 -0.4542 0.0928 -0.5662 +67543TIP3 H114236 4.073 6.306 9.808 -0.1154 -1.0070 -1.0330 +67543TIP3 H214237 4.217 6.269 9.833 0.6287 2.1702 -0.1371 +67544TIP3 OH214238 6.945 0.574 12.631 0.0940 -0.1238 -0.1553 +67544TIP3 H114239 6.950 0.626 12.551 0.4059 -1.5823 -1.1151 +67544TIP3 H214240 6.874 0.511 12.615 -0.4338 0.1164 1.0736 +67545TIP3 OH214241 8.415 1.473 13.389 0.0632 -0.1491 -0.0356 +67545TIP3 H114242 8.320 1.474 13.375 0.3219 -1.6470 -2.3755 +67545TIP3 H214243 8.436 1.381 13.405 1.3847 -0.2164 -1.9167 +67546TIP3 OH214244 0.720 2.423 11.024 0.5137 0.4827 -0.0427 +67546TIP3 H114245 0.764 2.508 11.034 -0.8870 1.1833 0.4606 +67546TIP3 H214246 0.694 2.399 11.112 -0.1458 0.1112 -0.3357 +67547TIP3 OH214247 2.228 6.629 10.372 0.0515 -0.6078 0.1835 +67547TIP3 H114248 2.289 6.703 10.365 -0.5303 -0.0568 0.8134 +67547TIP3 H214249 2.278 6.554 10.339 0.6188 0.0803 -0.5866 +67548TIP3 OH214250 2.415 3.287 14.999 0.1444 0.7685 -0.6002 +67548TIP3 H114251 2.398 3.381 15.001 -4.4551 0.1481 0.1700 +67548TIP3 H214252 2.332 3.247 15.022 2.2482 -3.5555 0.5396 +67549TIP3 OH214253 2.842 6.909 9.358 0.2649 -0.1153 0.4521 +67549TIP3 H114254 2.889 6.856 9.422 1.1506 0.8354 0.6213 +67549TIP3 H214255 2.843 6.857 9.278 0.4373 -0.6744 0.8124 +67550TIP3 OH214256 10.638 10.751 15.462 -0.1015 -0.0334 -0.1873 +67550TIP3 H114257 10.644 10.664 15.424 -0.7917 0.2860 -1.0509 +67550TIP3 H214258 10.699 10.749 15.535 0.1031 -1.1486 -0.3696 +67551TIP3 OH214259 11.146 10.268 11.063 0.7513 0.1165 -0.1499 +67551TIP3 H114260 11.167 10.258 11.155 1.3141 0.8674 -0.1811 +67551TIP3 H214261 11.183 10.353 11.039 -0.2934 0.4062 -0.8155 +67552TIP3 OH214262 4.640 9.402 12.384 0.0079 0.2422 -0.0411 +67552TIP3 H114263 4.562 9.447 12.417 0.2734 0.6170 0.0899 +67552TIP3 H214264 4.616 9.374 12.295 -0.4600 -0.1271 0.1935 +67553TIP3 OH214265 10.515 11.251 11.144 0.1088 -0.2147 0.0581 +67553TIP3 H114266 10.585 11.226 11.083 -1.4095 -2.2326 -0.9977 +67553TIP3 H214267 10.495 11.170 11.191 0.9842 1.2090 3.0991 +67554TIP3 OH214268 3.922 7.888 11.704 -0.1723 0.1071 -0.3520 +67554TIP3 H114269 4.005 7.840 11.698 -0.7799 -1.2616 1.4151 +67554TIP3 H214270 3.897 7.884 11.796 -1.4532 1.8541 -0.5547 +67555TIP3 OH214271 10.655 11.179 11.729 -0.2186 -0.4479 0.3607 +67555TIP3 H114272 10.618 11.116 11.668 -1.3786 1.8663 -1.4778 +67555TIP3 H214273 10.587 11.246 11.739 2.4102 2.8093 -1.3260 +67556TIP3 OH214274 9.624 2.082 15.078 -0.0951 0.0699 0.4497 +67556TIP3 H114275 9.630 2.162 15.025 -0.4152 1.6671 2.7075 +67556TIP3 H214276 9.538 2.046 15.058 -0.9430 1.6359 1.1655 +67557TIP3 OH214277 2.748 4.946 8.695 0.0138 -0.4470 -0.0230 +67557TIP3 H114278 2.758 5.037 8.723 -0.6101 0.3501 -2.1879 +67557TIP3 H214279 2.659 4.922 8.723 -0.9193 0.6125 -1.8415 +67558TIP3 OH214280 2.459 2.476 9.399 -0.4922 -0.2628 -0.6467 +67558TIP3 H114281 2.508 2.413 9.451 -1.8085 0.2732 1.3876 +67558TIP3 H214282 2.381 2.428 9.370 -1.1081 0.1736 0.2385 +67559TIP3 OH214283 9.379 3.486 15.515 -0.8738 -0.0815 -0.4631 +67559TIP3 H114284 9.405 3.578 15.516 -1.5775 0.1286 0.2405 +67559TIP3 H214285 9.300 3.484 15.570 0.9175 -1.6311 2.3048 +67560TIP3 OH214286 8.232 3.319 8.098 0.4150 0.4792 -0.0798 +67560TIP3 H114287 8.148 3.339 8.059 -0.4703 -0.8787 1.0354 +67560TIP3 H214288 8.296 3.341 8.030 -0.9045 0.3346 -1.4205 +67561TIP3 OH214289 3.839 4.690 11.824 0.2912 -0.3911 0.2823 +67561TIP3 H114290 3.910 4.733 11.775 -0.4354 0.5130 0.0056 +67561TIP3 H214291 3.839 4.735 11.909 -1.3487 1.1536 -0.4738 +67562TIP3 OH214292 11.195 2.791 9.105 -0.1364 -0.0841 -0.5541 +67562TIP3 H114293 11.241 2.730 9.162 -0.8499 -0.9659 -0.9007 +67562TIP3 H214294 11.126 2.829 9.160 -1.1852 -1.3478 -0.9200 +67563TIP3 OH214295 6.732 7.644 12.956 0.3280 0.0621 0.0933 +67563TIP3 H114296 6.686 7.721 12.987 -3.0036 -1.0358 -1.6349 +67563TIP3 H214297 6.768 7.670 12.871 -1.3449 -0.3827 -0.7882 +67564TIP3 OH214298 6.965 3.570 13.474 -0.7102 0.2561 -0.0553 +67564TIP3 H114299 6.902 3.619 13.421 -1.4278 -1.1831 -0.5835 +67564TIP3 H214300 7.013 3.517 13.411 -1.1339 -1.0038 0.6536 +67565TIP3 OH214301 11.478 11.326 13.562 0.0860 0.0270 -0.2428 +67565TIP3 H114302 11.565 11.335 13.602 -0.3977 0.9820 0.6388 +67565TIP3 H214303 11.493 11.341 13.469 1.1609 -1.7670 -0.4183 +67566TIP3 OH214304 8.532 9.360 14.961 0.4172 -0.5596 -0.0512 +67566TIP3 H114305 8.506 9.451 14.944 1.2890 0.0149 1.4624 +67566TIP3 H214306 8.526 9.317 14.876 -0.8687 0.6903 -0.6331 +67567TIP3 OH214307 6.327 11.423 14.960 -0.3371 0.4030 -0.2885 +67567TIP3 H114308 6.233 11.439 14.944 -0.7723 1.5183 2.6841 +67567TIP3 H214309 6.365 11.511 14.961 0.7556 -0.0414 -1.3321 +67568TIP3 OH214310 2.073 7.778 11.022 0.1089 -0.7445 -0.3809 +67568TIP3 H114311 2.054 7.849 10.961 -1.1980 0.0465 0.8960 +67568TIP3 H214312 2.014 7.707 10.996 -1.2624 -0.0125 0.5855 +67569TIP3 OH214313 0.808 8.360 14.833 -0.3559 -0.6786 -0.3124 +67569TIP3 H114314 0.767 8.327 14.913 0.2225 -0.7085 -0.0281 +67569TIP3 H214315 0.898 8.380 14.857 -0.2512 -0.4100 -0.8833 +67570TIP3 OH214316 2.376 9.608 15.471 -0.0753 0.5737 -0.1335 +67570TIP3 H114317 2.442 9.539 15.476 0.5550 1.0896 -1.0141 +67570TIP3 H214318 2.411 9.670 15.408 -1.4623 0.8082 -0.7176 +67571TIP3 OH214319 2.075 5.967 8.849 -0.2651 -0.4943 -0.3282 +67571TIP3 H114320 2.169 5.971 8.866 -0.5890 0.0522 1.5296 +67571TIP3 H214321 2.055 5.873 8.853 0.1299 -0.5783 -0.2356 +67572TIP3 OH214322 6.252 10.688 10.003 -0.0008 -0.2355 -0.3303 +67572TIP3 H114323 6.187 10.753 9.976 -0.9597 -1.5937 -1.4741 +67572TIP3 H214324 6.250 10.622 9.934 2.7367 -0.2834 -0.4562 +67573TIP3 OH214325 9.798 1.449 12.627 -0.4045 -0.0716 -0.1557 +67573TIP3 H114326 9.830 1.358 12.621 -0.0730 0.0861 -0.8516 +67573TIP3 H214327 9.729 1.445 12.692 -1.1921 -1.0550 -1.0165 +67574TIP3 OH214328 2.249 9.496 8.628 -0.0530 0.0471 0.5139 +67574TIP3 H114329 2.211 9.436 8.693 -0.7264 -0.3091 -0.1981 +67574TIP3 H214330 2.277 9.440 8.556 -0.3472 0.5455 0.0016 +67575TIP3 OH214331 6.891 4.242 11.024 -0.5655 0.1010 0.3684 +67575TIP3 H114332 6.814 4.216 10.973 -0.7457 -0.8239 1.0754 +67575TIP3 H214333 6.957 4.177 11.003 -0.8223 -0.6431 1.6932 +67576TIP3 OH214334 2.699 7.421 9.525 0.2767 0.4164 -0.1400 +67576TIP3 H114335 2.674 7.356 9.460 0.3436 0.3479 -0.0987 +67576TIP3 H214336 2.712 7.370 9.605 -0.5293 0.5969 0.1123 +67577TIP3 OH214337 1.799 7.613 11.859 0.2180 -0.4858 0.0924 +67577TIP3 H114338 1.763 7.675 11.922 1.5146 2.2994 -1.7201 +67577TIP3 H214339 1.750 7.532 11.874 -2.1962 1.1889 2.0016 +67578TIP3 OH214340 5.864 11.019 8.227 -0.7574 -0.3679 -0.0326 +67578TIP3 H114341 5.929 11.089 8.218 0.3405 -1.4089 -0.5846 +67578TIP3 H214342 5.794 11.043 8.166 -0.4671 0.3240 -0.0981 +67579TIP3 OH214343 4.007 3.599 13.256 -0.6234 0.1458 0.0595 +67579TIP3 H114344 4.083 3.580 13.201 -0.2007 -0.8903 0.9790 +67579TIP3 H214345 3.934 3.555 13.212 -0.4655 0.1101 -0.1665 +67580TIP3 OH214346 0.644 6.136 11.456 -0.0450 -0.0925 -0.0322 +67580TIP3 H114347 0.560 6.163 11.494 1.5053 0.2934 3.4584 +67580TIP3 H214348 0.673 6.063 11.510 0.9239 -1.7456 -2.5812 +67581TIP3 OH214349 8.903 11.558 13.942 0.2791 0.6432 0.2810 +67581TIP3 H114350 8.863 11.636 13.980 -0.7903 0.7450 -0.9511 +67581TIP3 H214351 8.885 11.566 13.848 2.8465 0.4366 -0.2844 +67582TIP3 OH214352 6.161 10.237 9.333 0.6102 0.0660 0.3400 +67582TIP3 H114353 6.240 10.183 9.336 1.6715 1.5729 0.5037 +67582TIP3 H214354 6.131 10.241 9.424 2.0925 1.9096 0.8091 +67583TIP3 OH214355 7.582 7.640 12.193 -0.0403 -0.0219 0.3591 +67583TIP3 H114356 7.573 7.603 12.105 3.5799 -0.6775 0.1004 +67583TIP3 H214357 7.607 7.731 12.178 0.2768 -0.0501 0.7141 +67584TIP3 OH214358 8.870 3.542 12.341 -0.0590 0.4879 -0.4941 +67584TIP3 H114359 8.793 3.598 12.329 -1.3318 -0.6683 1.6020 +67584TIP3 H214360 8.884 3.541 12.436 1.3644 -0.8648 -0.6877 +67585TIP3 OH214361 6.371 3.357 8.279 0.0988 0.1261 -0.4896 +67585TIP3 H114362 6.453 3.395 8.312 1.6398 -1.5839 -2.0676 +67585TIP3 H214363 6.368 3.383 8.187 -0.3654 -1.0088 -0.8165 +67586TIP3 OH214364 1.718 9.223 14.978 -0.3107 -0.4245 0.1430 +67586TIP3 H114365 1.740 9.249 15.068 1.4117 -0.5293 -0.2045 +67586TIP3 H214366 1.769 9.142 14.964 1.1319 0.7005 -1.5839 +67587TIP3 OH214367 6.798 8.208 12.191 -0.2746 -0.0417 -0.0266 +67587TIP3 H114368 6.819 8.198 12.098 -0.7765 0.7600 -0.2310 +67587TIP3 H214369 6.829 8.126 12.231 -0.2304 -0.4796 -0.9258 +67588TIP3 OH214370 10.744 1.174 11.385 -0.1442 -0.4125 0.0224 +67588TIP3 H114371 10.699 1.101 11.343 0.5157 -0.9526 0.2367 +67588TIP3 H214372 10.743 1.154 11.478 0.3168 -0.3165 0.0541 +67589TIP3 OH214373 1.677 8.255 10.994 -0.1328 -0.3858 -0.4850 +67589TIP3 H114374 1.603 8.312 11.013 1.4087 1.1709 1.0837 +67589TIP3 H214375 1.745 8.313 10.962 0.7874 -1.6471 -0.9094 +67590TIP3 OH214376 10.847 6.244 10.430 0.6069 -0.0161 0.1299 +67590TIP3 H114377 10.766 6.258 10.379 0.5736 -0.1621 0.1426 +67590TIP3 H214378 10.912 6.219 10.364 0.5866 -0.1153 0.1479 +67591TIP3 OH214379 8.426 3.718 13.535 -0.0676 -0.1912 0.5475 +67591TIP3 H114380 8.343 3.716 13.582 -0.2716 -0.8503 0.1897 +67591TIP3 H214381 8.400 3.711 13.443 0.2494 2.3756 0.1974 +67592TIP3 OH214382 5.512 7.242 12.802 0.2764 0.3816 -0.7564 +67592TIP3 H114383 5.488 7.162 12.755 3.5161 -1.0644 -0.2498 +67592TIP3 H214384 5.506 7.218 12.894 -0.7294 1.4463 -0.5215 +67593TIP3 OH214385 10.978 3.935 12.558 0.0351 0.1394 0.3056 +67593TIP3 H114386 10.976 3.861 12.618 2.4514 -0.7362 -0.5498 +67593TIP3 H214387 11.037 3.998 12.600 0.9146 -0.0419 -0.6159 +67594TIP3 OH214388 1.556 0.654 10.721 -0.7493 -0.4814 0.1890 +67594TIP3 H114389 1.556 0.677 10.814 -1.0792 -0.3018 0.1460 +67594TIP3 H214390 1.648 0.639 10.700 -0.5831 0.2817 0.3494 +67595TIP3 OH214391 9.780 4.143 14.564 0.1759 -0.3436 0.0172 +67595TIP3 H114392 9.726 4.217 14.591 1.0945 0.0445 0.8529 +67595TIP3 H214393 9.733 4.066 14.595 0.7445 0.0528 1.9773 +67596TIP3 OH214394 2.275 9.340 15.702 -0.0045 -0.2040 0.2554 +67596TIP3 H114395 2.366 9.314 15.692 -0.0711 -0.3545 0.0417 +67596TIP3 H214396 2.233 9.267 15.746 0.4276 0.7174 2.3259 +67597TIP3 OH214397 8.638 4.028 13.349 0.1509 -0.1276 -0.7424 +67597TIP3 H114398 8.718 4.074 13.325 0.8009 -0.9731 -0.2363 +67597TIP3 H214399 8.624 4.049 13.441 -0.5665 0.5150 -0.9821 +67598TIP3 OH214400 10.815 5.815 11.001 -0.0396 -0.7410 -0.6079 +67598TIP3 H114401 10.824 5.905 10.969 2.0845 -0.4608 0.5623 +67598TIP3 H214402 10.740 5.818 11.060 -1.6346 -0.3970 -2.5796 +67599TIP3 OH214403 0.652 0.902 13.468 -0.1693 -0.2189 -0.2899 +67599TIP3 H114404 0.634 0.937 13.381 0.7369 -0.5975 -0.6440 +67599TIP3 H214405 0.690 0.976 13.517 -2.4174 0.5441 0.4208 +67600TIP3 OH214406 10.382 5.937 15.026 -0.3949 -0.0738 0.0615 +67600TIP3 H114407 10.385 6.031 15.040 -0.5982 0.1113 -1.0858 +67600TIP3 H214408 10.392 5.900 15.114 -1.1777 1.0198 0.6372 +67601TIP3 OH214409 8.424 9.368 8.695 -0.1403 0.2762 -0.2262 +67601TIP3 H114410 8.354 9.334 8.639 -0.0110 -1.6634 0.6990 +67601TIP3 H214411 8.388 9.449 8.732 -2.7052 -1.5531 1.6308 +67602TIP3 OH214412 2.056 9.283 15.203 -0.5725 -0.4923 -0.4587 +67602TIP3 H114413 1.961 9.286 15.205 -0.6070 -1.5357 0.8378 +67602TIP3 H214414 2.083 9.312 15.290 0.2299 -1.3527 -0.4025 +67603TIP3 OH214415 9.882 1.766 12.130 0.5115 -0.4926 -0.4418 +67603TIP3 H114416 9.862 1.788 12.039 1.0757 -0.6326 -0.6022 +67603TIP3 H214417 9.800 1.780 12.176 0.1871 -0.5326 -0.9950 +67604TIP3 OH214418 10.653 4.523 8.764 -0.1134 -0.0529 -0.0382 +67604TIP3 H114419 10.723 4.544 8.702 0.5753 0.4407 0.8835 +67604TIP3 H214420 10.612 4.607 8.783 0.3574 -0.0326 0.9592 +67605TIP3 OH214421 7.863 1.488 7.481 -0.5312 -0.3779 0.6905 +67605TIP3 H114422 7.784 1.538 7.462 0.9242 1.6430 -0.4146 +67605TIP3 H214423 7.858 1.412 7.424 -0.4029 1.1842 -1.5333 +67606TIP3 OH214424 9.828 3.038 9.793 -0.5956 -0.4819 0.2227 +67606TIP3 H114425 9.791 3.082 9.870 -0.0743 -1.3209 0.9801 +67606TIP3 H214426 9.892 2.977 9.830 0.1950 -0.3783 -0.9359 +67607TIP3 OH214427 1.185 8.721 10.351 -0.6951 0.1525 0.3851 +67607TIP3 H114428 1.256 8.706 10.289 -0.8729 1.4702 -0.1557 +67607TIP3 H214429 1.105 8.721 10.298 -1.0316 -0.4926 0.8710 +67608TIP3 OH214430 4.944 1.244 8.539 0.3535 -0.8153 -0.0361 +67608TIP3 H114431 4.890 1.229 8.461 0.3919 -0.2928 -0.1624 +67608TIP3 H214432 4.973 1.157 8.565 1.5533 -0.8685 -1.4576 +67609TIP3 OH214433 11.510 9.181 11.438 0.1845 0.3576 -0.1431 +67609TIP3 H114434 11.487 9.229 11.359 0.9468 -1.1206 -1.2978 +67609TIP3 H214435 11.603 9.161 11.428 0.2127 -0.1526 0.9746 +67610TIP3 OH214436 9.296 10.947 13.784 0.2045 -0.1050 0.4547 +67610TIP3 H114437 9.369 10.923 13.841 -0.2323 -2.2815 0.1788 +67610TIP3 H214438 9.230 10.880 13.800 -0.5016 0.0527 -1.5647 +67611TIP3 OH214439 5.794 4.759 10.814 0.2195 0.1405 0.5327 +67611TIP3 H114440 5.787 4.744 10.909 0.9676 0.8175 0.7074 +67611TIP3 H214441 5.780 4.672 10.775 -1.1734 0.0425 1.1934 +67612TIP3 OH214442 10.141 2.840 13.707 0.4041 -0.1393 -0.3693 +67612TIP3 H114443 10.215 2.872 13.758 0.7222 0.5321 -1.2209 +67612TIP3 H214444 10.063 2.872 13.753 0.6447 -0.6081 0.3730 +67613TIP3 OH214445 5.671 10.508 10.245 0.1619 -0.4307 0.2941 +67613TIP3 H114446 5.763 10.499 10.218 0.2596 2.8998 -0.8824 +67613TIP3 H214447 5.625 10.532 10.165 -1.0197 1.7972 1.5641 +67614TIP3 OH214448 1.032 3.726 10.825 0.3509 -0.1132 -0.7049 +67614TIP3 H114449 1.041 3.816 10.795 -0.2833 -0.0397 -0.6865 +67614TIP3 H214450 1.118 3.705 10.863 0.4498 0.5389 -0.5509 +67615TIP3 OH214451 2.267 8.450 6.995 0.1337 0.4419 0.0895 +67615TIP3 H114452 2.341 8.502 6.964 -0.2314 -0.2556 -2.0532 +67615TIP3 H214453 2.306 8.368 7.025 0.5178 1.2312 1.9028 +67616TIP3 OH214454 4.194 0.382 14.765 0.1076 0.0791 0.3998 +67616TIP3 H114455 4.196 0.392 14.670 -1.3448 0.6970 0.4112 +67616TIP3 H214456 4.254 0.449 14.797 0.1064 0.2982 -0.0504 +67617TIP3 OH214457 1.509 5.317 14.240 -0.4227 0.5189 0.4641 +67617TIP3 H114458 1.581 5.339 14.300 0.9719 -0.4602 -0.7980 +67617TIP3 H214459 1.502 5.392 14.182 0.3459 0.1447 -0.1174 +67618TIP3 OH214460 2.190 4.880 9.359 0.0821 -0.1807 0.2721 +67618TIP3 H114461 2.175 4.860 9.451 1.2209 -0.2841 0.4417 +67618TIP3 H214462 2.108 4.857 9.316 0.2225 -2.0827 0.9518 +67619TIP3 OH214463 4.195 6.976 13.507 -0.1814 0.1936 -0.0290 +67619TIP3 H114464 4.283 7.001 13.537 0.5890 -3.4730 1.3292 +67619TIP3 H214465 4.187 7.015 13.420 1.4929 3.1452 0.9977 +67620TIP3 OH214466 10.199 9.069 14.235 0.0063 0.6258 -0.3536 +67620TIP3 H114467 10.257 9.124 14.183 -1.9141 -0.2554 -3.7871 +67620TIP3 H214468 10.111 9.105 14.218 -0.9945 -1.6011 -0.2855 +67621TIP3 OH214469 5.110 9.740 8.911 0.0819 0.3668 0.1364 +67621TIP3 H114470 5.150 9.743 8.998 1.2453 1.2620 -0.3890 +67621TIP3 H214471 5.088 9.831 8.892 -1.9009 -0.0481 0.2276 +67622TIP3 OH214472 1.823 2.857 8.871 -0.5594 -0.0788 -0.3960 +67622TIP3 H114473 1.762 2.790 8.839 -0.0260 0.1863 -2.0907 +67622TIP3 H214474 1.800 2.868 8.963 -0.3662 -2.9307 0.0958 +67623TIP3 OH214475 9.574 1.459 8.084 0.2214 -0.4593 -0.6167 +67623TIP3 H114476 9.650 1.409 8.054 -0.0891 -0.1468 -2.0028 +67623TIP3 H214477 9.607 1.513 8.156 1.7939 1.0115 -2.3456 +67624TIP3 OH214478 6.309 6.414 13.799 0.2080 0.2509 0.4797 +67624TIP3 H114479 6.300 6.498 13.754 0.5806 0.7081 1.2466 +67624TIP3 H214480 6.219 6.388 13.819 -0.0192 -0.2801 -1.0766 +67625TIP3 OH214481 2.878 11.438 9.400 -0.2073 0.3702 -0.1672 +67625TIP3 H114482 2.824 11.464 9.325 1.0065 0.8403 -0.9037 +67625TIP3 H214483 2.837 11.357 9.432 -0.0394 -0.5336 -2.1223 +67626TIP3 OH214484 11.729 4.409 15.398 0.1216 0.0789 0.0454 +67626TIP3 H114485 11.696 4.356 15.325 -1.2106 2.7624 -1.4486 +67626TIP3 H214486 11.651 4.447 15.438 1.0448 1.4558 0.6040 +67627TIP3 OH214487 11.334 8.638 14.109 0.2036 -0.4124 0.5118 +67627TIP3 H114488 11.403 8.640 14.175 2.3813 0.6251 -1.6222 +67627TIP3 H214489 11.277 8.711 14.131 1.0651 0.1065 1.0655 +67628TIP3 OH214490 5.932 3.092 10.664 0.1697 -0.5219 0.5482 +67628TIP3 H114491 5.928 3.050 10.579 1.5410 -1.8816 1.1015 +67628TIP3 H214492 5.970 3.178 10.647 -1.1745 -0.0950 -0.3985 +67629TIP3 OH214493 7.237 1.907 11.716 0.1468 -0.0896 0.2182 +67629TIP3 H114494 7.300 1.931 11.648 0.2290 -1.4706 -0.2425 +67629TIP3 H214495 7.291 1.878 11.790 0.0578 0.2546 0.4172 +67630TIP3 OH214496 9.974 11.694 9.792 0.1084 0.5377 0.4002 +67630TIP3 H114497 9.946 11.626 9.853 3.4149 -1.2149 0.1851 +67630TIP3 H214498 10.009 11.764 9.847 -1.0248 1.0125 0.5494 +67631TIP3 OH214499 5.954 0.279 18.156 0.2465 0.1511 -0.0678 +67631TIP3 H114500 5.879 0.327 18.191 -0.2002 0.6233 -1.5853 +67631TIP3 H214501 5.923 0.244 18.073 1.0817 -1.4306 0.2493 +67632TIP3 OH214502 4.961 4.330 9.761 0.3367 -0.0521 -0.4801 +67632TIP3 H114503 4.873 4.328 9.799 -0.3552 0.6119 -1.9617 +67632TIP3 H214504 5.008 4.393 9.815 -0.2891 0.0737 -0.0625 +67633TIP3 OH214505 11.145 5.811 13.972 -0.0176 0.2192 -0.0707 +67633TIP3 H114506 11.094 5.747 13.924 0.9323 -0.4908 -0.1644 +67633TIP3 H214507 11.172 5.876 13.907 -0.0011 0.0735 -0.2085 +67634TIP3 OH214508 9.855 8.975 15.804 0.3513 -0.0205 -0.1812 +67634TIP3 H114509 9.783 8.917 15.828 0.8319 -0.3432 0.4896 +67634TIP3 H214510 9.818 9.063 15.814 -0.2395 -0.1864 -0.7654 +67635TIP3 OH214511 2.849 5.628 10.785 0.1838 -0.3486 -0.4453 +67635TIP3 H114512 2.817 5.549 10.829 -1.1450 -1.1113 -2.6350 +67635TIP3 H214513 2.942 5.611 10.771 1.3223 0.9362 3.9952 +67636TIP3 OH214514 9.271 2.584 12.070 -0.5570 0.0343 -0.3072 +67636TIP3 H114515 9.222 2.504 12.055 0.9434 -0.7685 -1.1430 +67636TIP3 H214516 9.321 2.597 11.989 0.7993 0.6558 0.5970 +67637TIP3 OH214517 7.911 9.613 9.925 0.3447 -0.3651 -0.0432 +67637TIP3 H114518 7.942 9.586 9.838 -1.5028 0.3168 -0.9751 +67637TIP3 H214519 7.950 9.699 9.938 -0.5939 0.2121 -0.9164 +67638TIP3 OH214520 7.049 3.284 12.212 0.4378 -0.1156 0.0118 +67638TIP3 H114521 7.128 3.252 12.255 0.5910 1.9291 1.3726 +67638TIP3 H214522 6.979 3.230 12.249 0.6617 1.0846 2.3510 +67639TIP3 OH214523 9.652 2.762 8.673 0.1405 -0.0624 0.7173 +67639TIP3 H114524 9.628 2.674 8.645 0.6866 -0.1431 0.4806 +67639TIP3 H214525 9.614 2.819 8.605 -2.3492 0.1189 2.1302 +67640TIP3 OH214526 8.413 3.647 15.611 0.6057 -0.8889 0.6797 +67640TIP3 H114527 8.427 3.566 15.563 1.7217 -1.0984 1.3309 +67640TIP3 H214528 8.408 3.715 15.543 -1.6101 -1.6062 0.0257 +67641TIP3 OH214529 2.617 0.244 15.833 0.1962 0.4699 0.4931 +67641TIP3 H114530 2.546 0.300 15.803 0.8049 0.4614 -1.0335 +67641TIP3 H214531 2.621 0.173 15.769 0.4001 -0.5343 1.5720 +67642TIP3 OH214532 7.187 6.343 10.197 0.4018 -0.3942 0.1813 +67642TIP3 H114533 7.192 6.272 10.261 1.5109 1.2534 2.0581 +67642TIP3 H214534 7.151 6.417 10.246 0.3833 0.6653 -1.3633 +67643TIP3 OH214535 11.467 1.012 10.783 -0.1513 0.2020 -0.0546 +67643TIP3 H114536 11.560 1.012 10.761 0.0295 -1.0243 0.6465 +67643TIP3 H214537 11.434 0.928 10.751 -0.5546 -0.2731 1.5156 +67644TIP3 OH214538 3.216 2.025 12.738 0.4605 -0.3906 0.1015 +67644TIP3 H114539 3.144 2.017 12.675 1.1290 0.4337 -0.7782 +67644TIP3 H214540 3.289 1.978 12.698 1.5901 2.0082 -0.8422 +67645TIP3 OH214541 4.765 4.746 11.164 -0.1384 -0.2872 -0.0161 +67645TIP3 H114542 4.700 4.693 11.118 1.0371 -0.9079 -1.0042 +67645TIP3 H214543 4.849 4.710 11.138 0.8181 2.8100 -1.7681 +67646TIP3 OH214544 5.734 3.478 10.586 -0.0500 -0.1115 -0.3056 +67646TIP3 H114545 5.770 3.480 10.498 2.4753 0.1536 0.6585 +67646TIP3 H214546 5.644 3.508 10.576 0.7554 1.8775 -2.5373 +67647TIP3 OH214547 6.466 7.047 10.170 0.3392 0.6038 0.5207 +67647TIP3 H114548 6.487 7.041 10.263 1.7527 1.7837 0.3036 +67647TIP3 H214549 6.370 7.049 10.168 0.2901 0.9606 1.9776 +67648TIP3 OH214550 0.130 4.874 8.985 -0.4435 -0.8108 -0.4359 +67648TIP3 H114551 0.215 4.867 8.941 -0.6340 -0.0300 -0.9472 +67648TIP3 H214552 0.102 4.783 8.998 0.7690 -1.0995 0.3505 +67649TIP3 OH214553 2.507 8.230 11.248 -0.5454 0.4435 -0.2555 +67649TIP3 H114554 2.484 8.194 11.333 1.4644 -2.0167 -0.6382 +67649TIP3 H214555 2.600 8.252 11.255 -1.2256 4.1684 -0.6370 +67650TIP3 OH214556 10.530 9.086 9.639 0.5963 -0.1823 -0.0779 +67650TIP3 H114557 10.441 9.118 9.650 0.6879 0.6287 -1.4434 +67650TIP3 H214558 10.583 9.142 9.696 0.3596 0.0807 -0.1124 +67651TIP3 OH214559 5.535 10.492 11.839 0.2646 -0.2507 -0.1910 +67651TIP3 H114560 5.486 10.573 11.850 0.3080 -0.1095 -0.9721 +67651TIP3 H214561 5.627 10.517 11.852 0.2339 -0.2920 0.1257 +67652TIP3 OH214562 11.253 3.926 12.223 -0.2083 0.0375 -0.0359 +67652TIP3 H114563 11.315 3.875 12.275 -1.2847 -1.3459 -0.0655 +67652TIP3 H214564 11.283 4.016 12.233 0.5658 -0.3611 1.6619 +67653TIP3 OH214565 6.855 7.956 12.982 0.5938 0.6462 0.0293 +67653TIP3 H114566 6.848 7.889 12.914 0.7486 -0.3707 0.9740 +67653TIP3 H214567 6.934 8.005 12.960 1.7717 -0.9285 0.5213 +67654TIP3 OH214568 6.976 1.746 10.108 0.6433 0.1092 -0.1815 +67654TIP3 H114569 6.970 1.697 10.026 -1.8340 2.3743 -1.5163 +67654TIP3 H214570 6.972 1.679 10.176 -0.5773 -1.6906 -1.9087 +67655TIP3 OH214571 7.843 7.851 15.005 0.6768 -0.2819 0.1528 +67655TIP3 H114572 7.881 7.765 15.022 0.8601 0.2208 2.6161 +67655TIP3 H214573 7.882 7.878 14.922 0.9287 -2.3710 -0.4782 +67656TIP3 OH214574 11.694 6.069 13.039 -0.3833 -0.0185 0.0399 +67656TIP3 H114575 11.712 5.975 13.036 1.1753 0.2453 0.1531 +67656TIP3 H214576 11.652 6.083 13.124 1.1615 -0.3521 0.8852 +67657TIP3 OH214577 3.903 1.438 12.525 -0.0608 -0.9405 -0.6795 +67657TIP3 H114578 3.812 1.443 12.495 -0.5512 -1.3249 0.6468 +67657TIP3 H214579 3.933 1.529 12.524 -0.9951 -0.5858 0.3314 +67658TIP3 OH214580 0.063 3.450 13.566 0.1004 0.1483 -0.3507 +67658TIP3 H114581 0.060 3.535 13.610 0.2756 0.3624 -0.7461 +67658TIP3 H214582 0.154 3.420 13.577 -0.1254 -0.2922 0.3532 +67659TIP3 OH214583 5.490 5.236 10.271 0.0476 0.6909 -0.1495 +67659TIP3 H114584 5.460 5.305 10.331 0.3311 0.6457 0.0451 +67659TIP3 H214585 5.547 5.180 10.325 -0.2106 0.2817 -0.2990 +67660TIP3 OH214586 10.548 10.270 15.140 -0.7114 -0.2602 -0.3655 +67660TIP3 H114587 10.624 10.313 15.102 -0.0243 -0.8647 0.2982 +67660TIP3 H214588 10.584 10.196 15.189 -1.5730 0.3317 1.2459 +67661TIP3 OH214589 4.205 8.963 10.691 0.5583 0.3068 0.1452 +67661TIP3 H114590 4.157 8.882 10.708 1.3916 -0.3443 -0.4919 +67661TIP3 H214591 4.287 8.952 10.739 -0.4880 2.0647 2.5073 +67662TIP3 OH214592 10.307 0.665 13.357 0.8612 0.3367 -0.2055 +67662TIP3 H114593 10.364 0.667 13.280 -0.9777 -2.1704 -1.7842 +67662TIP3 H214594 10.259 0.748 13.354 2.4218 1.2693 -0.3912 +67663TIP3 OH214595 3.438 4.542 13.921 -0.2081 -0.3160 0.0266 +67663TIP3 H114596 3.364 4.581 13.875 0.6495 1.1285 -0.2092 +67663TIP3 H214597 3.482 4.487 13.856 -0.2069 0.0402 -0.2747 +67664TIP3 OH214598 10.209 7.133 10.968 -0.2207 0.6813 -0.0168 +67664TIP3 H114599 10.209 7.222 10.933 1.4134 0.6091 -0.2927 +67664TIP3 H214600 10.193 7.145 11.062 -1.3043 1.1441 -0.2463 +67665TIP3 OH214601 2.415 0.950 12.622 -0.1746 0.3574 -0.0110 +67665TIP3 H114602 2.340 0.921 12.571 0.8848 0.7643 -1.8781 +67665TIP3 H214603 2.431 1.040 12.593 1.3872 0.0757 -0.0985 +67666TIP3 OH214604 5.638 11.607 13.415 -0.0220 -0.2367 0.0182 +67666TIP3 H114605 5.707 11.657 13.372 0.2049 -1.6827 -1.3845 +67666TIP3 H214606 5.559 11.628 13.366 0.1721 -1.6187 -0.9423 +67667TIP3 OH214607 3.393 2.199 15.121 -0.0678 0.2931 0.0330 +67667TIP3 H114608 3.360 2.288 15.112 -0.3208 0.3004 0.9092 +67667TIP3 H214609 3.364 2.154 15.042 2.0597 1.5728 -1.5957 +67668TIP3 OH214610 3.234 6.706 11.183 0.1250 -0.7281 -0.1341 +67668TIP3 H114611 3.289 6.726 11.259 0.0905 -0.0319 -0.2797 +67668TIP3 H214612 3.151 6.675 11.219 0.9248 -2.7507 0.0863 +67669TIP3 OH214613 0.007 1.352 9.253 0.6034 0.2182 -0.0096 +67669TIP3 H114614 -0.035 1.274 9.217 0.7563 0.0985 0.0721 +67669TIP3 H214615 0.100 1.330 9.257 0.5702 0.1711 0.6076 +67670TIP3 OH214616 7.963 0.869 13.427 -0.0392 -0.0896 -0.1484 +67670TIP3 H114617 7.943 0.948 13.477 1.5053 -1.0548 2.1998 +67670TIP3 H214618 7.897 0.806 13.455 -0.1261 -0.1755 -0.5536 +67671TIP3 OH214619 4.178 8.829 10.061 -0.1013 -0.5114 -0.1059 +67671TIP3 H114620 4.184 8.734 10.052 0.9052 -0.5818 0.9091 +67671TIP3 H214621 4.085 8.847 10.071 -0.2922 -1.4106 -0.1874 +67672TIP3 OH214622 1.996 2.588 11.151 -0.0504 0.1430 0.2817 +67672TIP3 H114623 1.919 2.582 11.095 0.1474 -0.7347 0.0882 +67672TIP3 H214624 1.963 2.616 11.236 -0.2595 2.3835 -0.4634 +67673TIP3 OH214625 1.361 3.031 13.090 0.1643 0.3075 0.3708 +67673TIP3 H114626 1.387 2.939 13.094 0.9043 0.5146 0.4853 +67673TIP3 H214627 1.274 3.033 13.132 0.5343 -0.1967 1.1874 +67674TIP3 OH214628 5.695 7.209 8.836 -0.3887 -0.7080 -0.0922 +67674TIP3 H114629 5.770 7.180 8.887 -0.6022 -1.4409 -0.1793 +67674TIP3 H214630 5.684 7.141 8.769 0.6330 0.8162 -1.9083 +67675TIP3 OH214631 4.331 7.373 8.948 -0.0644 -0.1118 0.1035 +67675TIP3 H114632 4.358 7.281 8.951 1.0080 0.1798 0.0158 +67675TIP3 H214633 4.396 7.415 8.890 -0.3577 0.7535 0.3787 +67676TIP3 OH214634 3.202 6.751 8.730 -0.1523 0.1719 -0.6036 +67676TIP3 H114635 3.142 6.677 8.742 -2.1808 1.8450 0.5254 +67676TIP3 H214636 3.213 6.758 8.636 0.8974 -2.1221 -0.7019 +67677TIP3 OH214637 4.588 7.122 15.593 0.0352 -0.8554 -0.2532 +67677TIP3 H114638 4.546 7.039 15.613 -0.3073 -0.6936 -0.3006 +67677TIP3 H214639 4.678 7.098 15.569 -0.4344 -1.3547 -1.6433 +67678TIP3 OH214640 4.575 6.972 14.555 0.6083 0.0999 -0.2874 +67678TIP3 H114641 4.601 7.017 14.475 1.0245 -0.2886 -0.3743 +67678TIP3 H214642 4.598 7.033 14.625 1.9225 -0.2958 -0.3495 +67679TIP3 OH214643 9.520 8.698 10.084 0.0370 0.7464 0.1303 +67679TIP3 H114644 9.556 8.625 10.135 2.0493 2.1962 0.9122 +67679TIP3 H214645 9.570 8.696 10.002 -2.4088 -0.8833 -1.4452 +67680TIP3 OH214646 4.404 9.156 15.260 0.0820 -0.2297 -0.0770 +67680TIP3 H114647 4.475 9.203 15.305 -0.5303 -0.7754 1.5177 +67680TIP3 H214648 4.449 9.101 15.196 0.8864 1.6113 -1.1655 +67681TIP3 OH214649 9.906 6.777 13.433 0.7386 -0.1496 -0.1608 +67681TIP3 H114650 9.952 6.859 13.415 0.6596 0.4519 2.0568 +67681TIP3 H214651 9.822 6.805 13.470 0.2894 -1.2358 -0.3488 +67682TIP3 OH214652 11.555 10.745 10.796 -0.2794 -0.0293 0.6327 +67682TIP3 H114653 11.499 10.677 10.833 0.4448 -0.4287 1.0297 +67682TIP3 H214654 11.621 10.696 10.746 -1.9497 0.4983 -2.3479 +67683TIP3 OH214655 8.941 4.797 11.133 -0.0612 0.7084 0.4980 +67683TIP3 H114656 8.848 4.802 11.151 -0.0039 2.1646 0.4869 +67683TIP3 H214657 8.966 4.707 11.157 -1.8687 -0.4386 -1.5074 +67684TIP3 OH214658 8.420 5.408 9.590 -0.1573 0.2538 -0.3609 +67684TIP3 H114659 8.484 5.352 9.634 -1.5396 -0.9892 0.1647 +67684TIP3 H214660 8.371 5.450 9.661 0.6886 1.9847 -0.7493 +67685TIP3 OH214661 11.191 9.058 13.776 -0.6110 -0.0769 0.4355 +67685TIP3 H114662 11.140 9.037 13.698 -2.6714 -0.4405 1.7926 +67685TIP3 H214663 11.167 9.148 13.798 0.1039 0.0924 0.5572 +67686TIP3 OH214664 10.812 4.933 9.509 0.7519 0.8287 -0.3589 +67686TIP3 H114665 10.884 4.878 9.479 1.6784 2.2254 -0.7823 +67686TIP3 H214666 10.782 4.979 9.429 -0.7252 0.1589 -0.2314 +67687TIP3 OH214667 9.513 0.306 9.136 -0.3805 -0.3414 0.2543 +67687TIP3 H114668 9.579 0.237 9.126 0.1180 0.2878 -0.9903 +67687TIP3 H214669 9.496 0.336 9.047 -0.8302 0.9296 0.7506 +67688TIP3 OH214670 9.130 10.314 14.103 -0.3092 0.1028 -0.0989 +67688TIP3 H114671 9.200 10.258 14.070 -0.3165 -0.6460 1.0679 +67688TIP3 H214672 9.055 10.255 14.111 -0.7349 0.6278 -0.2413 +67689TIP3 OH214673 0.445 4.134 11.318 -0.6521 0.5097 -0.1025 +67689TIP3 H114674 0.480 4.223 11.318 1.0582 -0.1026 1.5893 +67689TIP3 H214675 0.505 4.085 11.262 0.4116 -0.2414 1.6432 +67690TIP3 OH214676 3.603 4.867 14.599 0.5839 0.0706 0.0973 +67690TIP3 H114677 3.673 4.890 14.660 -0.6733 -0.7521 1.9428 +67690TIP3 H214678 3.589 4.773 14.612 -1.6085 0.4113 0.6436 +67691TIP3 OH214679 3.570 7.117 12.858 -0.3615 0.0871 0.1419 +67691TIP3 H114680 3.584 7.187 12.922 1.1075 0.3374 -0.4282 +67691TIP3 H214681 3.635 7.133 12.790 1.1533 -2.7509 0.7706 +67692TIP3 OH214682 11.347 1.462 9.124 0.9811 0.5239 -0.4665 +67692TIP3 H114683 11.377 1.424 9.207 2.1396 -2.5524 -2.1504 +67692TIP3 H214684 11.252 1.472 9.137 0.6685 -2.4169 0.4471 +67693TIP3 OH214685 2.177 5.102 12.381 0.1182 -0.2901 0.1624 +67693TIP3 H114686 2.227 5.075 12.304 0.5886 -1.3637 0.8237 +67693TIP3 H214687 2.214 5.187 12.406 0.5518 -0.3500 -0.2738 +67694TIP3 OH214688 0.689 10.554 11.472 -0.3619 0.2070 0.0787 +67694TIP3 H114689 0.712 10.490 11.405 -1.7424 0.2181 -0.4348 +67694TIP3 H214690 0.769 10.603 11.487 0.1437 -0.2269 -1.0954 +67695TIP3 OH214691 11.535 1.174 9.863 0.0243 -0.2598 -0.1949 +67695TIP3 H114692 11.530 1.126 9.945 1.4566 0.2243 0.2058 +67695TIP3 H214693 11.495 1.116 9.798 -1.2082 -0.6017 0.8458 +67696TIP3 OH214694 0.450 6.329 13.724 0.0227 -0.1989 0.4982 +67696TIP3 H114695 0.445 6.389 13.650 1.3259 -1.3003 -0.5288 +67696TIP3 H214696 0.526 6.360 13.775 -0.7896 0.4768 1.3340 +67697TIP3 OH214697 8.023 0.522 9.516 0.2936 0.4039 -0.5227 +67697TIP3 H114698 8.087 0.454 9.493 0.4010 0.2457 0.2241 +67697TIP3 H214699 7.995 0.500 9.604 1.2306 2.0097 0.2226 +67698TIP3 OH214700 10.209 2.709 8.973 0.0885 0.6382 -0.0715 +67698TIP3 H114701 10.142 2.777 8.962 0.7160 1.8016 2.4753 +67698TIP3 H214702 10.161 2.633 9.005 -0.3481 0.5498 -0.9110 +67699TIP3 OH214703 11.075 9.962 13.140 -0.5471 0.5617 0.5326 +67699TIP3 H114704 11.039 9.979 13.053 -0.5689 -1.3436 0.1237 +67699TIP3 H214705 11.097 9.869 13.139 1.2915 0.9164 1.9069 +67700TIP3 OH214706 7.000 4.130 10.670 0.0966 0.1058 -0.3767 +67700TIP3 H114707 7.008 4.035 10.676 1.6700 0.2642 0.8830 +67700TIP3 H214708 6.908 4.148 10.690 0.2759 -1.0321 1.8422 +67701TIP3 OH214709 9.625 5.969 14.172 -0.5760 -0.3829 -0.4134 +67701TIP3 H114710 9.608 5.909 14.245 -1.6843 0.4475 0.0507 +67701TIP3 H214711 9.671 6.043 14.212 -1.6916 0.3386 -0.4235 +67702TIP3 OH214712 4.930 7.701 12.821 0.1470 -0.2951 0.2956 +67702TIP3 H114713 4.885 7.723 12.903 0.6294 -0.0206 0.4938 +67702TIP3 H214714 4.861 7.699 12.755 -0.3113 -0.9102 0.7760 +67703TIP3 OH214715 0.592 6.308 8.048 -0.1392 -0.2049 0.5142 +67703TIP3 H114716 0.528 6.257 8.097 0.6848 -1.3851 0.3953 +67703TIP3 H214717 0.571 6.399 8.069 -1.8959 -0.5538 0.4039 +67704TIP3 OH214718 3.943 11.044 9.017 0.3477 -0.1105 0.7360 +67704TIP3 H114719 3.865 11.027 9.070 -0.9886 -1.7822 -1.5781 +67704TIP3 H214720 3.932 11.134 8.986 -0.2459 -0.0526 1.1117 +67705TIP3 OH214721 7.238 6.275 8.939 0.6237 -0.0577 -0.2794 +67705TIP3 H114722 7.210 6.295 8.849 -0.6650 -0.5678 -0.0103 +67705TIP3 H214723 7.255 6.360 8.978 1.4989 0.1621 -1.0884 +67706TIP3 OH214724 9.787 5.072 13.725 -0.1200 0.0665 -0.7008 +67706TIP3 H114725 9.874 5.059 13.687 0.6210 -0.7671 1.1635 +67706TIP3 H214726 9.737 4.995 13.698 0.1446 -0.1342 -0.6159 +67707TIP3 OH214727 1.953 7.583 15.209 -0.2153 -0.1735 0.2943 +67707TIP3 H114728 2.023 7.587 15.275 0.4109 0.0001 -0.3568 +67707TIP3 H214729 1.881 7.632 15.248 0.3511 0.4322 0.6217 +67708TIP3 OH214730 8.581 9.985 11.404 -0.4024 -0.6491 0.4401 +67708TIP3 H114731 8.601 10.032 11.323 0.1719 0.1316 1.0220 +67708TIP3 H214732 8.577 10.053 11.471 0.8417 -1.4500 1.3682 +67709TIP3 OH214733 4.124 3.514 11.135 0.5833 0.2533 0.3517 +67709TIP3 H114734 4.085 3.597 11.107 -1.5156 -0.5308 0.7818 +67709TIP3 H214735 4.117 3.516 11.231 -1.1510 -1.1269 0.3023 +67710TIP3 OH214736 8.053 2.417 8.023 -0.1305 0.1423 -0.2124 +67710TIP3 H114737 8.029 2.330 7.990 -0.6250 1.4440 -3.7635 +67710TIP3 H214738 8.149 2.418 8.018 0.0048 -0.7323 1.5646 +67711TIP3 OH214739 2.943 7.434 14.658 -0.0328 0.1285 -0.3701 +67711TIP3 H114740 2.872 7.440 14.595 0.1373 1.1921 -0.4708 +67711TIP3 H214741 2.997 7.361 14.626 0.2212 0.8391 -1.6455 +67712TIP3 OH214742 4.074 9.875 12.944 0.0298 0.2086 -0.3258 +67712TIP3 H114743 4.026 9.925 13.010 2.0179 0.5442 0.9601 +67712TIP3 H214744 4.110 9.941 12.884 0.2098 0.0887 -0.3520 +67713TIP3 OH214745 10.845 8.952 14.451 -0.1225 0.4459 0.6362 +67713TIP3 H114746 10.852 8.857 14.443 -0.1107 0.3987 1.1878 +67713TIP3 H214747 10.755 8.972 14.422 0.4451 0.4762 -1.2481 +67714TIP3 OH214748 6.475 5.177 14.931 -0.3923 -0.2286 0.6074 +67714TIP3 H114749 6.396 5.184 14.878 1.0321 0.8157 -1.4949 +67714TIP3 H214750 6.468 5.248 14.995 -0.7372 0.4511 -0.1701 +67715TIP3 OH214751 9.270 5.974 12.880 0.2203 0.2325 0.5556 +67715TIP3 H114752 9.275 5.938 12.792 0.4787 0.9567 0.2666 +67715TIP3 H214753 9.357 6.011 12.897 -0.2446 1.4083 0.5238 +67716TIP3 OH214754 2.583 10.809 12.065 0.2626 -0.6958 -0.2447 +67716TIP3 H114755 2.559 10.852 11.983 0.6381 -1.0827 -0.5596 +67716TIP3 H214756 2.623 10.879 12.117 -0.6995 -0.2514 -0.0603 +67717TIP3 OH214757 3.493 7.030 9.361 -0.1781 0.7658 -0.5703 +67717TIP3 H114758 3.460 7.061 9.445 0.4366 -2.8480 1.1977 +67717TIP3 H214759 3.588 7.041 9.366 -0.0105 -0.6967 -0.1649 +67718TIP3 OH214760 11.083 2.311 13.341 -0.0383 0.5883 -0.4129 +67718TIP3 H114761 11.160 2.335 13.289 0.0664 -1.2240 -1.1812 +67718TIP3 H214762 11.096 2.354 13.425 3.4388 -2.0050 0.6097 +67719TIP3 OH214763 3.154 8.916 16.013 -0.1141 -0.9040 -0.5283 +67719TIP3 H114764 3.145 8.935 16.106 -1.2017 1.2929 -1.0210 +67719TIP3 H214765 3.247 8.931 15.994 -0.2920 0.8710 -0.1917 +67720TIP3 OH214766 6.268 4.651 16.008 0.1057 -0.4898 0.2835 +67720TIP3 H114767 6.263 4.745 16.022 -0.1645 -0.5209 0.3876 +67720TIP3 H214768 6.348 4.639 15.957 1.7791 -0.4863 2.7128 +67721TIP3 OH214769 1.567 10.736 11.584 -0.4382 -0.1917 0.4025 +67721TIP3 H114770 1.510 10.793 11.635 -1.0032 -1.3742 1.1283 +67721TIP3 H214771 1.574 10.656 11.636 1.5927 -0.2287 0.1540 +67722TIP3 OH214772 5.694 9.394 10.264 -0.3065 0.2429 0.5247 +67722TIP3 H114773 5.760 9.326 10.249 -0.9581 -0.3826 0.4443 +67722TIP3 H214774 5.721 9.467 10.207 -0.1637 -0.3386 -0.1650 +67723TIP3 OH214775 1.871 11.093 11.992 0.1378 0.0579 0.0484 +67723TIP3 H114776 1.836 11.066 12.076 -1.7390 0.2270 -0.6375 +67723TIP3 H214777 1.868 11.014 11.938 -1.0420 0.5189 -0.5881 +67724TIP3 OH214778 7.520 9.170 11.230 -0.2818 0.1774 0.4722 +67724TIP3 H114779 7.544 9.163 11.138 -0.5274 1.3835 0.2995 +67724TIP3 H214780 7.555 9.255 11.257 0.7475 -0.6176 1.7924 +67725TIP3 OH214781 7.794 6.166 14.547 0.1245 -0.1820 -0.5047 +67725TIP3 H114782 7.704 6.174 14.516 0.3303 0.8480 -0.8995 +67725TIP3 H214783 7.845 6.214 14.482 1.0497 -1.3601 -0.6750 +67726TIP3 OH214784 11.447 8.290 11.873 0.1497 0.3769 0.0923 +67726TIP3 H114785 11.522 8.255 11.921 -1.1199 -2.5066 0.1171 +67726TIP3 H214786 11.435 8.378 11.909 1.3481 -0.3895 2.6057 +67727TIP3 OH214787 8.544 5.096 11.826 0.8006 0.7832 0.3768 +67727TIP3 H114788 8.494 5.174 11.850 -0.2044 0.8838 -1.7861 +67727TIP3 H214789 8.527 5.034 11.897 -0.4838 1.6355 0.8639 +67728TIP3 OH214790 8.138 11.207 8.897 0.1419 -0.4569 0.4971 +67728TIP3 H114791 8.198 11.195 8.824 1.0846 -1.7028 1.4480 +67728TIP3 H214792 8.155 11.133 8.955 0.9016 1.5597 3.0081 +67729TIP3 OH214793 3.719 0.183 13.291 -0.2272 0.3456 0.0963 +67729TIP3 H114794 3.699 0.090 13.286 1.3642 -0.0039 -0.3606 +67729TIP3 H214795 3.798 0.194 13.238 -0.9531 2.1366 -0.7200 +67730TIP3 OH214796 11.552 8.376 9.438 0.1357 0.6757 -0.2963 +67730TIP3 H114797 11.610 8.302 9.451 -0.3187 0.2967 -0.4083 +67730TIP3 H214798 11.512 8.361 9.352 0.1667 1.1356 -0.3978 +67731TIP3 OH214799 5.280 5.438 14.189 -0.4515 0.3722 0.1914 +67731TIP3 H114800 5.294 5.453 14.096 1.2639 -2.9981 -0.2549 +67731TIP3 H214801 5.369 5.430 14.225 -1.1002 -1.2633 1.5194 +67732TIP3 OH214802 7.064 7.902 9.957 0.6681 0.1996 0.1724 +67732TIP3 H114803 6.997 7.878 9.893 0.5173 3.0256 -0.8745 +67732TIP3 H214804 7.019 7.899 10.041 -0.4246 0.7714 -0.3744 +67733TIP3 OH214805 5.699 0.386 9.594 -0.0458 -0.0109 -0.0644 +67733TIP3 H114806 5.612 0.351 9.576 0.0341 -0.7836 0.9885 +67733TIP3 H214807 5.686 0.481 9.598 -0.6316 -0.0443 -0.9795 +67734TIP3 OH214808 8.911 10.155 14.514 0.4778 -0.1856 0.2905 +67734TIP3 H114809 8.954 10.070 14.503 0.9981 0.3008 -1.7936 +67734TIP3 H214810 8.962 10.215 14.460 -0.3513 1.3037 1.1096 +67735TIP3 OH214811 8.984 0.083 14.308 0.3048 0.3557 0.7744 +67735TIP3 H114812 9.040 0.021 14.261 0.7273 2.5445 -1.9047 +67735TIP3 H214813 8.995 0.060 14.400 1.1791 -2.8410 -0.0017 +67736TIP3 OH214814 5.310 2.476 12.126 -0.7578 0.2386 -0.5967 +67736TIP3 H114815 5.350 2.517 12.203 0.7940 -0.5053 -0.9821 +67736TIP3 H214816 5.306 2.546 12.061 -0.6162 0.4624 -0.3647 +67737TIP3 OH214817 6.115 1.716 12.625 -0.0844 -0.4707 -0.0195 +67737TIP3 H114818 6.150 1.801 12.650 0.3709 0.0516 -2.2536 +67737TIP3 H214819 6.134 1.659 12.700 0.0481 1.2470 1.3037 +67738TIP3 OH214820 3.186 7.254 9.324 0.0183 0.2184 -0.7768 +67738TIP3 H114821 3.201 7.249 9.418 -0.1385 -1.5347 -0.8140 +67738TIP3 H214822 3.093 7.232 9.313 0.2579 -0.5282 -1.3963 +67739TIP3 OH214823 1.999 10.671 9.384 -0.6087 -0.2876 0.1697 +67739TIP3 H114824 1.906 10.684 9.399 -0.4496 0.1848 0.7940 +67739TIP3 H214825 2.039 10.679 9.471 0.2946 2.0850 -0.3761 +67740TIP3 OH214826 4.504 0.669 12.851 0.9913 0.1212 0.3018 +67740TIP3 H114827 4.501 0.663 12.756 0.8962 -0.8117 0.3525 +67740TIP3 H214828 4.594 0.695 12.870 0.9681 0.4678 -0.0417 +67741TIP3 OH214829 0.791 3.265 12.454 -0.7170 0.2525 0.1781 +67741TIP3 H114830 0.885 3.248 12.450 -0.7488 0.2190 -0.6502 +67741TIP3 H214831 0.751 3.178 12.447 -0.8183 0.3389 -0.3771 +67742TIP3 OH214832 10.019 1.707 8.734 -0.4108 0.7047 -0.0386 +67742TIP3 H114833 10.081 1.642 8.766 -0.3811 0.7861 0.0698 +67742TIP3 H214834 10.073 1.769 8.684 -0.5019 0.4101 -0.5033 +67743TIP3 OH214835 5.631 4.069 14.368 0.0333 0.6572 0.0237 +67743TIP3 H114836 5.726 4.060 14.366 0.0395 -0.3902 2.1379 +67743TIP3 H214837 5.616 4.161 14.392 0.5846 0.3469 1.6503 +67744TIP3 OH214838 1.049 3.183 12.481 0.2500 -0.5479 -0.7424 +67744TIP3 H114839 1.124 3.227 12.520 -0.7050 -0.2498 0.8471 +67744TIP3 H214840 1.038 3.103 12.533 -0.0521 -1.0085 -1.4832 +67745TIP3 OH214841 9.040 4.170 13.034 -0.0216 -0.4292 0.4216 +67745TIP3 H114842 9.082 4.233 13.092 2.2835 -2.6759 1.3592 +67745TIP3 H214843 9.081 4.185 12.949 -1.1847 0.8114 0.0390 +67746TIP3 OH214844 1.256 11.585 11.338 -0.3796 0.1120 0.2386 +67746TIP3 H114845 1.335 11.625 11.375 -1.1422 2.8437 -0.8632 +67746TIP3 H214846 1.190 11.595 11.406 -0.7725 1.5561 -0.3210 +67747TIP3 OH214847 5.736 10.332 9.502 -0.1213 0.7370 -0.8746 +67747TIP3 H114848 5.696 10.343 9.588 -0.5390 0.7192 -1.0649 +67747TIP3 H214849 5.662 10.319 9.442 0.1799 0.3789 -1.1805 +67748TIP3 OH214850 10.106 5.439 12.766 0.0603 0.3042 -0.0999 +67748TIP3 H114851 10.055 5.467 12.841 0.4783 -0.1922 0.3754 +67748TIP3 H214852 10.055 5.469 12.690 -1.5247 -1.1553 0.3227 +67749TIP3 OH214853 1.258 3.662 14.000 0.2726 0.1732 0.5898 +67749TIP3 H114854 1.230 3.592 14.058 -3.0586 0.6678 -0.2392 +67749TIP3 H214855 1.219 3.641 13.915 1.8029 1.4471 -0.4994 +67750TIP3 OH214856 10.894 11.370 8.805 0.0676 -0.5334 -0.5270 +67750TIP3 H114857 10.981 11.336 8.784 1.2675 1.5212 0.8339 +67750TIP3 H214858 10.882 11.350 8.898 -1.2022 -1.3247 -0.8420 +67751TIP3 OH214859 7.384 0.653 12.120 -0.5054 0.0224 -0.0477 +67751TIP3 H114860 7.328 0.575 12.118 0.0622 -0.3862 0.0253 +67751TIP3 H214861 7.471 0.621 12.141 -0.0325 0.5402 -1.1302 +67752TIP3 OH214862 1.256 2.645 9.579 0.5279 0.0752 -0.2885 +67752TIP3 H114863 1.289 2.725 9.538 -1.2141 -0.3799 -2.8575 +67752TIP3 H214864 1.333 2.589 9.588 1.0650 0.1935 -3.1704 +67753TIP3 OH214865 5.174 1.028 16.121 0.1209 -0.1426 -0.3048 +67753TIP3 H114866 5.258 0.997 16.154 0.2025 0.7186 0.3145 +67753TIP3 H214867 5.197 1.098 16.059 -0.0075 -1.9544 -2.5226 +67754TIP3 OH214868 0.614 0.968 10.939 -0.3744 0.1675 0.3276 +67754TIP3 H114869 0.627 0.917 11.019 -0.2922 0.8938 0.7888 +67754TIP3 H214870 0.531 0.937 10.903 1.2017 -2.6675 -1.2263 +67755TIP3 OH214871 11.005 8.303 9.988 0.7735 0.4762 -0.3520 +67755TIP3 H114872 11.063 8.350 10.048 -0.0785 1.2364 -0.0982 +67755TIP3 H214873 10.920 8.302 10.033 0.5409 -0.4594 -0.7912 +67756TIP3 OH214874 0.986 10.364 8.727 0.1354 0.0414 -0.6139 +67756TIP3 H114875 0.908 10.309 8.733 0.6404 -0.7180 -0.9147 +67756TIP3 H214876 1.012 10.379 8.817 0.4252 -0.8514 -0.5355 +67757TIP3 OH214877 5.684 5.504 9.566 -0.0156 -0.5766 -0.1871 +67757TIP3 H114878 5.621 5.448 9.521 0.2122 0.3031 -1.6916 +67757TIP3 H214879 5.768 5.484 9.526 0.2902 -0.1186 0.2055 +67758TIP3 OH214880 5.624 9.374 14.587 -0.3798 0.3794 0.2163 +67758TIP3 H114881 5.650 9.422 14.509 1.6530 -0.8451 0.0643 +67758TIP3 H214882 5.681 9.297 14.587 -1.2265 -0.2991 2.2247 +67759TIP3 OH214883 10.160 4.672 11.985 0.0080 0.0106 -0.0334 +67759TIP3 H114884 10.083 4.663 12.042 0.3571 0.8298 0.5889 +67759TIP3 H214885 10.124 4.698 11.900 -0.4283 0.0145 0.1473 +67760TIP3 OH214886 7.910 1.719 13.645 0.1376 0.3059 0.2450 +67760TIP3 H114887 7.913 1.698 13.739 0.1595 0.4321 0.2727 +67760TIP3 H214888 7.827 1.682 13.615 0.1963 0.1419 0.2842 +67761TIP3 OH214889 6.039 0.007 9.871 -0.2681 -0.5442 0.0513 +67761TIP3 H114890 5.971 -0.009 9.936 1.8420 -1.7990 2.0968 +67761TIP3 H214891 6.100 0.067 9.913 -1.0344 2.2897 -2.5109 +67762TIP3 OH214892 4.824 7.101 16.364 0.4662 0.5045 -0.3735 +67762TIP3 H114893 4.758 7.078 16.298 1.0973 2.2509 -1.6898 +67762TIP3 H214894 4.871 7.174 16.325 1.6276 0.8312 1.5650 +67763TIP3 OH214895 8.410 3.503 15.875 0.0089 0.1862 -0.1949 +67763TIP3 H114896 8.399 3.570 15.808 -0.7273 -1.0738 -1.3935 +67763TIP3 H214897 8.494 3.522 15.915 0.5824 0.8445 -1.6494 +67764TIP3 OH214898 7.515 11.467 10.407 -0.8344 -0.1822 -0.2892 +67764TIP3 H114899 7.557 11.427 10.484 -0.0887 0.4761 -0.3487 +67764TIP3 H214900 7.582 11.463 10.339 -0.6735 1.3412 -0.2406 +67765TIP3 OH214901 9.002 2.505 9.569 0.7014 0.2596 -0.2246 +67765TIP3 H114902 8.932 2.550 9.615 1.5482 0.7333 0.6361 +67765TIP3 H214903 8.957 2.451 9.503 -0.5167 -0.2818 1.0085 +67766TIP3 OH214904 3.536 3.695 7.943 -0.2205 0.0400 -0.1236 +67766TIP3 H114905 3.596 3.759 7.980 -0.3171 -0.3337 0.7208 +67766TIP3 H214906 3.565 3.683 7.853 0.5436 0.3694 0.0704 +67767TIP3 OH214907 7.730 11.294 13.574 -0.0415 -0.1240 0.5806 +67767TIP3 H114908 7.693 11.378 13.546 -0.2949 0.2114 1.8256 +67767TIP3 H214909 7.790 11.269 13.504 0.0322 1.1067 0.1780 +67768TIP3 OH214910 10.038 11.306 12.209 0.7934 0.4706 -0.3696 +67768TIP3 H114911 10.070 11.374 12.268 -0.1489 0.6930 -0.0911 +67768TIP3 H214912 10.115 11.253 12.189 0.9184 -0.4699 2.1757 +67769TIP3 OH214913 4.398 1.883 13.256 0.0165 -0.4737 0.2489 +67769TIP3 H114914 4.381 1.961 13.204 -0.7104 -0.3406 0.6656 +67769TIP3 H214915 4.400 1.812 13.193 -0.6896 -0.2915 0.0144 +67770TIP3 OH214916 6.285 4.017 8.928 0.2541 -0.4918 -0.0129 +67770TIP3 H114917 6.194 4.031 8.901 -0.3129 -0.0715 1.9113 +67770TIP3 H214918 6.304 3.926 8.906 -1.3575 -1.2209 1.3612 +67771TIP3 OH214919 5.792 5.162 9.798 0.2019 0.0231 0.1648 +67771TIP3 H114920 5.700 5.164 9.824 -0.0801 1.7111 -0.7608 +67771TIP3 H214921 5.791 5.119 9.712 0.2125 0.3094 0.0183 +67772TIP3 OH214922 9.926 2.888 11.018 0.3675 -0.1861 0.2776 +67772TIP3 H114923 9.972 2.811 11.051 -0.2270 -0.5392 0.3054 +67772TIP3 H214924 9.854 2.900 11.080 -0.4452 -0.5286 -0.5692 +67773TIP3 OH214925 5.311 10.939 10.110 0.6242 -0.2976 0.0493 +67773TIP3 H114926 5.242 10.878 10.137 -1.2934 1.0037 -1.5990 +67773TIP3 H214927 5.372 10.885 10.060 -0.8957 -0.9783 -1.1526 +67774TIP3 OH214928 2.152 4.496 15.009 0.0640 0.1306 -0.1436 +67774TIP3 H114929 2.074 4.446 15.032 -0.5229 1.9647 2.2609 +67774TIP3 H214930 2.151 4.499 14.913 -1.5208 -1.8058 -0.2435 +67775TIP3 OH214931 1.392 6.274 9.354 0.0287 0.5317 -0.2927 +67775TIP3 H114932 1.397 6.188 9.313 -3.0696 0.5848 -1.0651 +67775TIP3 H214933 1.298 6.292 9.361 0.5210 2.9894 1.7240 +67776TIP3 OH214934 7.911 10.953 11.192 -0.1375 -0.3119 0.0921 +67776TIP3 H114935 7.985 10.905 11.155 -0.5961 -2.1943 1.4895 +67776TIP3 H214936 7.923 10.946 11.286 -0.7198 1.6320 0.3568 +67777TIP3 OH214937 2.844 6.907 12.460 -0.4149 -0.0266 -0.1772 +67777TIP3 H114938 2.914 6.858 12.503 -0.5649 0.0045 0.0986 +67777TIP3 H214939 2.772 6.908 12.522 -0.0971 1.3510 0.2174 +67778TIP3 OH214940 0.989 6.511 8.431 -0.0609 -0.4758 -0.5534 +67778TIP3 H114941 0.908 6.525 8.381 0.2838 -1.4376 -1.4322 +67778TIP3 H214942 1.048 6.581 8.403 0.5679 -1.6989 -2.5154 +67779TIP3 OH214943 4.799 10.650 10.382 -0.6037 -0.0242 0.4158 +67779TIP3 H114944 4.816 10.742 10.359 1.2716 -0.1343 1.1296 +67779TIP3 H214945 4.826 10.643 10.473 0.3568 -1.5224 0.0565 +67780TIP3 OH214946 8.558 7.134 8.324 -0.3348 0.9320 0.8877 +67780TIP3 H114947 8.618 7.130 8.398 0.2337 0.7377 0.4199 +67780TIP3 H214948 8.486 7.076 8.348 -0.8954 2.0335 1.9367 +67781TIP3 OH214949 4.797 6.840 10.517 -0.5557 -0.2699 0.3735 +67781TIP3 H114950 4.761 6.927 10.535 -0.9240 -0.8844 2.9714 +67781TIP3 H214951 4.890 6.847 10.539 -0.1082 -0.0555 -1.3926 +67782TIP3 OH214952 3.084 4.813 13.265 -0.5697 -0.2906 0.3384 +67782TIP3 H114953 3.055 4.735 13.219 0.9511 0.2024 -1.6100 +67782TIP3 H214954 3.043 4.886 13.218 -0.2281 0.1678 0.7305 +67783TIP3 OH214955 1.561 2.212 8.210 -0.2182 0.0473 0.1935 +67783TIP3 H114956 1.500 2.164 8.266 1.4904 -1.8830 0.4805 +67783TIP3 H214957 1.611 2.145 8.164 -2.0105 1.4251 -4.4023 +67784TIP3 OH214958 10.371 9.785 8.364 -0.3468 -0.5968 -0.2041 +67784TIP3 H114959 10.419 9.706 8.391 0.5370 0.0893 0.2690 +67784TIP3 H214960 10.282 9.771 8.397 -0.6673 -2.1245 -1.5601 +67785TIP3 OH214961 5.408 9.266 13.912 -0.6367 -0.3700 0.6448 +67785TIP3 H114962 5.343 9.308 13.968 0.5083 1.1771 0.8894 +67785TIP3 H214963 5.445 9.196 13.966 -0.8688 -0.1172 1.1392 +67786TIP3 OH214964 3.681 2.856 7.940 0.2272 0.4069 -0.0080 +67786TIP3 H114965 3.588 2.838 7.952 0.1591 -0.1639 -1.2092 +67786TIP3 H214966 3.718 2.773 7.911 0.9309 0.8642 -0.4673 +67787TIP3 OH214967 6.929 3.424 13.911 0.4404 0.3772 0.1064 +67787TIP3 H114968 6.909 3.432 14.004 0.8038 0.3414 0.1883 +67787TIP3 H214969 6.870 3.487 13.869 1.1259 1.2985 0.4722 +67788TIP3 OH214970 5.489 1.582 12.830 0.5127 -0.1550 0.0711 +67788TIP3 H114971 5.467 1.614 12.743 1.0861 -0.0221 -0.0278 +67788TIP3 H214972 5.541 1.652 12.869 0.8782 -0.5211 0.2490 +67789TIP3 OH214973 3.545 7.232 7.510 0.3685 -0.2592 0.0171 +67789TIP3 H114974 3.581 7.157 7.463 -0.3118 -0.8498 0.4215 +67789TIP3 H214975 3.469 7.259 7.458 -0.5590 -1.0929 0.8887 +67790TIP3 OH214976 3.188 10.280 15.941 -0.1816 0.4587 0.3466 +67790TIP3 H114977 3.161 10.203 15.990 -0.1051 1.5783 2.2161 +67790TIP3 H214978 3.107 10.325 15.919 -0.2470 -0.2291 -0.9903 +67791TIP3 OH214979 3.990 4.622 13.141 -0.2771 0.4924 -0.5860 +67791TIP3 H114980 4.069 4.612 13.088 -0.1678 1.3626 -0.6039 +67791TIP3 H214981 4.022 4.653 13.226 -0.6300 1.2848 -0.7362 +67792TIP3 OH214982 4.044 8.310 8.962 -0.1702 -0.0382 -0.1178 +67792TIP3 H114983 3.967 8.253 8.959 0.2548 -0.6216 -0.1730 +67792TIP3 H214984 4.118 8.249 8.963 0.2725 0.5073 0.6424 +67793TIP3 OH214985 1.088 5.877 12.071 -0.3806 0.2457 -0.4450 +67793TIP3 H114986 1.075 5.871 11.977 -0.4220 -0.2465 -0.4128 +67793TIP3 H214987 1.031 5.809 12.108 1.8759 -1.6584 -0.2660 +67794TIP3 OH214988 6.641 8.634 9.932 0.1299 0.3051 -0.1567 +67794TIP3 H114989 6.643 8.540 9.952 -0.9148 0.1657 -0.6319 +67794TIP3 H214990 6.648 8.677 10.017 1.0876 -0.1849 0.0323 +67795TIP3 OH214991 3.130 9.233 12.269 -0.0773 -0.4537 0.2458 +67795TIP3 H114992 3.109 9.205 12.359 -0.6126 -0.2569 0.1885 +67795TIP3 H214993 3.052 9.211 12.219 0.0550 -0.1705 -0.0851 +67796TIP3 OH214994 5.538 11.066 10.867 0.2897 -0.4274 0.0970 +67796TIP3 H114995 5.549 11.155 10.902 1.8307 -1.4852 2.5551 +67796TIP3 H214996 5.462 11.032 10.913 0.7030 -0.9403 0.4017 +67797TIP3 OH214997 2.412 1.122 13.582 -0.3391 -0.4695 -0.0289 +67797TIP3 H114998 2.397 1.174 13.661 -0.8833 -0.7133 0.0334 +67797TIP3 H214999 2.338 1.144 13.525 0.6387 0.5843 -0.9587 +67798TIP3 OH215000 9.244 6.395 9.650 -0.0232 -0.1840 0.7747 +67798TIP3 H115001 9.297 6.461 9.695 0.6193 1.8137 -2.5560 +67798TIP3 H215002 9.162 6.440 9.632 0.1212 -0.5375 -0.8516 +67799TIP3 OH215003 10.060 7.628 13.996 -0.0588 0.0515 0.2766 +67799TIP3 H115004 10.016 7.547 14.023 0.4532 0.2748 1.8611 +67799TIP3 H215005 10.110 7.655 14.073 0.1339 1.6392 -0.3727 +67800TIP3 OH215006 6.242 7.641 8.037 -0.6348 -0.6860 0.2370 +67800TIP3 H115007 6.163 7.636 8.090 -1.2785 -1.0907 -0.7334 +67800TIP3 H215008 6.306 7.588 8.084 -1.2204 -1.1174 0.5626 +67801TIP3 OH215009 1.020 10.499 13.147 -0.0316 -0.5287 0.2451 +67801TIP3 H115010 1.068 10.426 13.108 -0.9272 -1.3291 0.5711 +67801TIP3 H215011 1.027 10.485 13.242 1.4827 0.9646 0.3873 +67802TIP3 OH215012 2.711 11.410 8.756 -0.1174 0.1646 -0.5464 +67802TIP3 H115013 2.671 11.403 8.669 1.4232 0.7688 -1.3367 +67802TIP3 H215014 2.702 11.502 8.779 1.2154 0.4217 -0.9643 +67803TIP3 OH215015 9.989 6.498 9.222 -0.3905 -0.3575 -0.2963 +67803TIP3 H115016 9.978 6.490 9.317 -3.3663 -0.4156 -0.5352 +67803TIP3 H215017 9.961 6.413 9.187 -4.6723 1.1860 -1.3542 +67804TIP3 OH215018 2.647 3.084 13.459 0.0742 0.4823 0.0927 +67804TIP3 H115019 2.587 3.148 13.421 1.4818 1.4927 -0.5307 +67804TIP3 H215020 2.693 3.132 13.527 2.9896 1.0076 -2.0714 +67805TIP3 OH215021 8.316 0.306 8.554 -0.2071 0.5162 0.0703 +67805TIP3 H115022 8.332 0.287 8.461 -1.2057 0.7620 -0.1648 +67805TIP3 H215023 8.368 0.384 8.572 0.4626 0.1237 -0.1185 +67806TIP3 OH215024 5.638 2.506 11.626 0.3812 0.2329 0.2342 +67806TIP3 H115025 5.589 2.468 11.553 -0.4677 2.4944 -0.4573 +67806TIP3 H215026 5.638 2.600 11.608 1.9209 0.6391 2.1105 +67807TIP3 OH215027 6.623 9.323 15.660 0.0531 -0.0737 0.2216 +67807TIP3 H115028 6.552 9.345 15.601 -0.0033 0.1901 0.3894 +67807TIP3 H215029 6.594 9.352 15.746 1.1749 1.8632 -0.0043 +67808TIP3 OH215030 6.533 0.469 15.604 0.0623 0.2665 -0.6181 +67808TIP3 H115031 6.615 0.510 15.576 -0.3779 1.7524 0.1969 +67808TIP3 H215032 6.541 0.463 15.699 -0.6670 0.1422 -0.5634 +67809TIP3 OH215033 2.291 1.422 13.172 0.3238 0.2636 0.0988 +67809TIP3 H115034 2.379 1.429 13.135 0.3788 1.0071 0.3570 +67809TIP3 H215035 2.255 1.511 13.166 -0.8072 -0.2364 -0.9745 +67810TIP3 OH215036 7.824 8.804 14.693 -0.3085 0.0358 0.3630 +67810TIP3 H115037 7.913 8.799 14.728 -0.0507 0.7394 -0.1637 +67810TIP3 H215038 7.800 8.713 14.675 0.7931 -0.0815 -0.6580 +67811TIP3 OH215039 6.031 0.217 13.222 0.5486 -0.4240 0.0071 +67811TIP3 H115040 6.039 0.312 13.226 0.3749 -0.4145 0.1194 +67811TIP3 H215041 6.005 0.199 13.132 -2.4845 -0.1397 0.7317 +67812TIP3 OH215042 9.304 7.817 10.680 0.1406 -0.2253 -0.2738 +67812TIP3 H115043 9.327 7.733 10.721 -1.3464 -0.6123 -0.1701 +67812TIP3 H215044 9.373 7.832 10.616 1.0717 -0.9402 0.5322 +67813TIP3 OH215045 1.986 4.279 9.387 -0.3809 0.0216 -0.4681 +67813TIP3 H115046 1.904 4.327 9.400 -0.9536 -0.7127 -1.2491 +67813TIP3 H215047 2.028 4.279 9.473 -1.2895 0.2457 -0.0095 +67814TIP3 OH215048 0.209 11.647 13.034 0.2492 0.2894 0.1679 +67814TIP3 H115049 0.128 11.642 12.983 -0.5365 -0.9701 1.4575 +67814TIP3 H215050 0.244 11.734 13.016 -2.2118 1.4883 0.7629 +67815TIP3 OH215051 0.380 1.168 12.025 0.0034 0.5555 -0.4446 +67815TIP3 H115052 0.400 1.129 12.110 0.9244 1.8148 -0.0433 +67815TIP3 H215053 0.288 1.194 12.031 0.1954 1.1016 0.3812 +67816TIP3 OH215054 10.010 1.416 12.229 0.1622 0.2670 -0.2007 +67816TIP3 H115055 10.033 1.447 12.317 2.5514 -0.4661 -0.5012 +67816TIP3 H215056 9.939 1.354 12.242 -0.3439 1.0883 1.0667 +67817TIP3 OH215057 2.650 10.332 14.686 -0.2925 0.1245 0.5234 +67817TIP3 H115058 2.631 10.255 14.739 -2.0933 -0.4413 -0.8512 +67817TIP3 H215059 2.719 10.304 14.626 -1.1399 -0.5078 -0.1579 +67818TIP3 OH215060 5.177 11.026 8.230 0.2102 -0.3677 0.4160 +67818TIP3 H115061 5.221 10.953 8.186 -2.7970 -0.6307 -2.6284 +67818TIP3 H215062 5.220 11.104 8.195 -0.2602 -0.6530 -0.8823 +67819TIP3 OH215063 5.653 8.683 11.686 -0.1198 0.0199 1.0129 +67819TIP3 H115064 5.649 8.602 11.636 0.2599 0.7296 -0.1902 +67819TIP3 H215065 5.649 8.654 11.778 -2.8180 -1.1911 0.6249 +67820TIP3 OH215066 2.909 8.113 14.215 -0.7623 0.2891 0.5507 +67820TIP3 H115067 2.987 8.080 14.170 -0.8700 -0.9070 1.2175 +67820TIP3 H215068 2.914 8.208 14.203 0.6409 0.2135 0.3191 +67821TIP3 OH215069 3.470 3.373 10.058 0.0992 0.2922 -0.0865 +67821TIP3 H115070 3.398 3.368 9.995 0.5360 -2.6470 -0.5028 +67821TIP3 H215071 3.513 3.457 10.039 -0.8907 0.3281 -2.4690 +67822TIP3 OH215072 7.062 7.907 10.936 -0.1893 -0.4407 -0.4507 +67822TIP3 H115073 7.090 7.892 10.846 -0.9174 0.2168 -0.8029 +67822TIP3 H215074 7.095 7.832 10.985 0.3404 -0.7248 -1.2402 +67823TIP3 OH215075 10.392 10.356 12.563 -0.0149 0.1152 0.7019 +67823TIP3 H115076 10.456 10.395 12.504 1.0376 -0.8912 1.1598 +67823TIP3 H215077 10.444 10.310 12.628 -1.1892 0.0693 1.6383 +67824TIP3 OH215078 6.676 8.397 8.913 0.0612 -0.0171 -0.0325 +67824TIP3 H115079 6.656 8.481 8.872 0.7396 0.1188 -0.0844 +67824TIP3 H215080 6.643 8.406 9.002 1.5716 0.8963 0.4618 +67825TIP3 OH215081 9.822 8.309 15.670 -1.0522 0.3462 -0.1879 +67825TIP3 H115082 9.767 8.327 15.745 -0.8054 2.8599 -0.5180 +67825TIP3 H215083 9.761 8.290 15.599 -1.4051 0.9184 -0.0396 +67826TIP3 OH215084 1.763 0.169 12.636 0.3038 -0.3343 0.1321 +67826TIP3 H115085 1.787 0.097 12.695 1.5702 -0.4841 -0.5308 +67826TIP3 H215086 1.804 0.246 12.675 -0.9157 0.0237 0.7502 +67827TIP3 OH215087 1.674 10.568 9.884 -0.0808 0.1207 -0.1582 +67827TIP3 H115088 1.708 10.536 9.967 -0.9025 0.8624 0.4865 +67827TIP3 H215089 1.585 10.598 9.904 -0.2641 0.3882 -1.2818 +67828TIP3 OH215090 1.177 8.915 14.916 -0.4115 0.6462 -0.2036 +67828TIP3 H115091 1.114 8.879 14.854 -1.2489 1.4673 0.1656 +67828TIP3 H215092 1.170 9.010 14.906 1.0275 0.7675 -0.4120 +67829TIP3 OH215093 1.580 0.675 13.955 0.4457 -0.4572 -0.1844 +67829TIP3 H115094 1.545 0.632 13.877 1.4969 1.4865 -1.8198 +67829TIP3 H215095 1.665 0.708 13.927 0.2375 1.5116 1.3509 +67830TIP3 OH215096 0.467 5.554 13.851 -0.5295 -0.0569 0.0446 +67830TIP3 H115097 0.546 5.515 13.888 -1.2102 -2.0387 -0.4486 +67830TIP3 H215098 0.442 5.621 13.914 -0.2944 -1.6661 1.9775 +67831TIP3 OH215099 2.133 10.514 11.513 0.5221 -0.4658 -0.7789 +67831TIP3 H115100 2.179 10.435 11.484 2.1440 -0.0379 0.4952 +67831TIP3 H215101 2.199 10.583 11.509 -0.0033 0.1923 1.0503 +67832TIP3 OH215102 1.361 1.093 10.080 -0.0816 -0.1248 -0.5280 +67832TIP3 H115103 1.382 1.028 10.013 -0.2553 -2.2186 1.3149 +67832TIP3 H215104 1.434 1.088 10.142 -1.2428 -0.3155 0.8729 +67833TIP3 OH215105 8.365 10.854 12.444 0.5180 -0.1435 -0.4678 +67833TIP3 H115106 8.373 10.825 12.535 0.9974 0.0511 -0.4476 +67833TIP3 H215107 8.281 10.899 12.440 0.6756 0.1840 -0.0324 +67834TIP3 OH215108 7.625 4.831 0.700 -0.2609 0.1293 0.2711 +67834TIP3 H115109 7.617 4.883 0.620 -1.5141 -0.4043 0.0300 +67834TIP3 H215110 7.688 4.879 0.753 -1.1842 1.7812 -0.0455 +67835TIP3 OH215111 9.549 1.433 10.668 -0.6267 -0.0798 -0.0279 +67835TIP3 H115112 9.513 1.514 10.704 0.0925 0.6249 -0.8708 +67835TIP3 H215113 9.643 1.446 10.670 -0.4972 -0.9725 -0.0226 +67836TIP3 OH215114 7.509 3.623 11.805 -0.0449 -0.2313 -0.3455 +67836TIP3 H115115 7.605 3.627 11.804 -0.0964 1.4559 -0.2328 +67836TIP3 H215116 7.483 3.692 11.866 -1.3846 0.5951 -1.7935 +67837TIP3 OH215117 11.612 0.402 12.299 -0.2487 0.5627 -0.5452 +67837TIP3 H115118 11.701 0.427 12.326 -0.5688 0.6404 0.5035 +67837TIP3 H215119 11.560 0.411 12.379 -0.4282 -3.4140 0.0075 +67838TIP3 OH215120 0.537 5.963 10.154 0.0237 1.1187 -0.1003 +67838TIP3 H115121 0.559 5.872 10.174 -1.4127 0.1354 -2.5864 +67838TIP3 H215122 0.487 5.993 10.230 0.8309 -0.0093 0.9236 +67839TIP3 OH215123 6.067 10.990 18.171 0.3164 -0.4168 0.3144 +67839TIP3 H115124 6.148 11.010 18.124 1.9639 -1.8296 2.3722 +67839TIP3 H215125 6.048 10.899 18.150 0.9819 -1.0203 2.1352 +67840TIP3 OH215126 9.343 3.343 10.823 0.1058 -0.5514 0.0396 +67840TIP3 H115127 9.420 3.400 10.828 -1.4846 1.7489 0.3190 +67840TIP3 H215128 9.291 3.368 10.899 -2.2692 0.1790 -1.7069 +67841TIP3 OH215129 1.860 3.088 14.026 -0.3983 0.0450 0.1213 +67841TIP3 H115130 1.938 3.121 14.070 -0.4233 3.2135 -1.8623 +67841TIP3 H215131 1.787 3.127 14.074 -0.5769 0.3244 -0.3703 +67842TIP3 OH215132 7.378 2.396 11.801 -0.1258 0.4871 -0.0106 +67842TIP3 H115133 7.440 2.335 11.843 1.5264 1.4579 -0.9255 +67842TIP3 H215134 7.319 2.340 11.750 0.5623 -0.4216 0.1649 +67843TIP3 OH215135 0.503 0.613 8.636 -0.0301 0.3803 -0.3034 +67843TIP3 H115136 0.534 0.568 8.557 -0.2060 0.9692 -0.7124 +67843TIP3 H215137 0.546 0.566 8.708 -0.3504 -0.5553 -0.7067 +67844TIP3 OH215138 3.342 7.737 13.145 0.3045 0.5300 -0.7421 +67844TIP3 H115139 3.257 7.763 13.180 -0.2371 0.9024 -2.2389 +67844TIP3 H215140 3.403 7.750 13.217 -0.9304 0.0249 0.4365 +67845TIP3 OH215141 0.115 5.217 11.164 0.5343 0.2308 -0.0810 +67845TIP3 H115142 0.034 5.171 11.141 -0.5668 1.6382 0.7836 +67845TIP3 H215143 0.164 5.220 11.082 -0.9128 0.5194 -0.9884 +67846TIP3 OH215144 5.814 1.303 9.697 0.2285 0.2958 0.5565 +67846TIP3 H115145 5.876 1.334 9.763 -0.3393 0.5885 0.9697 +67846TIP3 H215146 5.835 1.354 9.619 -1.0367 2.1834 1.3790 +67847TIP3 OH215147 3.560 4.422 11.251 0.0260 0.0489 0.1040 +67847TIP3 H115148 3.605 4.505 11.235 -0.0249 0.4366 1.8200 +67847TIP3 H215149 3.624 4.355 11.225 1.0443 0.6042 1.1013 +67848TIP3 OH215150 3.298 9.738 11.093 -0.2024 -0.5159 -0.1366 +67848TIP3 H115151 3.325 9.826 11.069 -0.7935 -0.8684 -2.2969 +67848TIP3 H215152 3.356 9.680 11.044 -0.5081 -1.3226 0.4223 +67849TIP3 OH215153 0.911 1.648 11.204 -0.1076 -0.5795 0.0141 +67849TIP3 H115154 0.860 1.604 11.272 0.2816 -0.1530 0.5822 +67849TIP3 H215155 0.877 1.611 11.122 -0.1588 -1.5399 0.4568 +67850TIP3 OH215156 4.704 5.703 8.072 0.9064 0.2885 -0.3949 +67850TIP3 H115157 4.753 5.645 8.014 0.3412 -0.7338 0.1081 +67850TIP3 H215158 4.660 5.643 8.133 -0.2710 1.2092 -0.3027 +67851TIP3 OH215159 0.098 7.776 10.016 -0.1398 0.0296 -0.0807 +67851TIP3 H115160 0.167 7.809 10.073 0.4791 -0.2089 -0.6627 +67851TIP3 H215161 0.083 7.846 9.953 -0.8659 0.3183 0.4049 +67852TIP3 OH215162 11.044 9.832 9.499 0.3958 0.1280 -0.6042 +67852TIP3 H115163 11.072 9.790 9.418 0.5692 1.9551 -1.5515 +67852TIP3 H215164 10.969 9.885 9.474 -0.7837 -0.7872 0.8736 +67853TIP3 OH215165 11.120 10.566 12.791 -0.1304 0.3396 -0.2256 +67853TIP3 H115166 11.213 10.589 12.789 -0.7576 3.5690 1.0952 +67853TIP3 H215167 11.117 10.482 12.836 2.1704 -0.2383 -0.9938 +67854TIP3 OH215168 4.089 5.186 9.367 0.3818 -0.5197 -0.5867 +67854TIP3 H115169 4.132 5.217 9.288 -1.1534 -2.6430 -2.3777 +67854TIP3 H215170 4.006 5.234 9.370 1.2386 0.9471 0.8574 +67855TIP3 OH215171 8.085 10.967 16.824 -0.0561 -0.3150 -0.0978 +67855TIP3 H115172 8.061 11.039 16.882 -1.4020 -0.8333 0.0342 +67855TIP3 H215173 8.173 10.942 16.852 0.0883 0.7213 0.4146 +67856TIP3 OH215174 5.991 3.450 15.885 -0.4572 0.4121 0.0938 +67856TIP3 H115175 6.026 3.513 15.821 -1.2687 -1.2799 -2.1698 +67856TIP3 H215176 5.907 3.423 15.847 0.2276 -2.6206 0.4999 +67857TIP3 OH215177 9.449 9.805 10.029 0.0135 0.4658 0.3417 +67857TIP3 H115178 9.500 9.874 9.986 0.0296 -0.3837 -1.0702 +67857TIP3 H215179 9.437 9.836 10.118 -0.3266 2.5089 -0.3474 +67858TIP3 OH215180 6.177 2.279 12.969 -0.1365 0.0454 -0.1751 +67858TIP3 H115181 6.121 2.250 13.041 1.4969 -0.1937 1.0492 +67858TIP3 H215182 6.146 2.367 12.949 0.6547 0.9463 2.2210 +67859TIP3 OH215183 9.871 6.698 12.750 0.4951 0.4213 0.0039 +67859TIP3 H115184 9.823 6.623 12.785 0.0124 0.3186 -0.8582 +67859TIP3 H215185 9.962 6.679 12.770 0.4575 -0.7639 -0.8329 +67860TIP3 OH215186 3.731 9.451 13.205 -0.0662 -0.1080 -0.1709 +67860TIP3 H115187 3.686 9.431 13.287 -0.6028 -0.0653 -0.4527 +67860TIP3 H215188 3.696 9.388 13.142 0.0580 0.1093 -0.4596 +67861TIP3 OH215189 9.175 3.145 14.735 -0.3599 0.0868 -0.5194 +67861TIP3 H115190 9.145 3.154 14.826 -2.2076 -1.4447 -0.9070 +67861TIP3 H215191 9.099 3.111 14.688 1.5441 -2.5154 -1.9708 +67862TIP3 OH215192 0.416 4.303 9.176 -0.5787 -0.0851 -0.1250 +67862TIP3 H115193 0.479 4.311 9.248 -0.6912 -1.5504 0.1757 +67862TIP3 H215194 0.332 4.328 9.214 -0.3791 0.7156 -0.1996 +67863TIP3 OH215195 1.136 4.566 14.177 -0.2653 0.0603 -0.2087 +67863TIP3 H115196 1.084 4.632 14.131 0.7141 0.4750 -0.7545 +67863TIP3 H215197 1.165 4.506 14.108 0.5972 0.2661 -0.0347 +67864TIP3 OH215198 7.742 4.937 12.430 -0.4327 0.0737 0.3569 +67864TIP3 H115199 7.798 4.935 12.507 0.0475 -0.5481 0.0029 +67864TIP3 H215200 7.653 4.934 12.465 -0.2812 1.4696 0.9427 +67865TIP3 OH215201 3.153 7.931 13.891 -0.2026 0.1601 0.0363 +67865TIP3 H115202 3.159 7.908 13.984 -1.0934 1.4662 0.4440 +67865TIP3 H215203 3.210 8.007 13.881 -2.0524 1.6395 0.1226 +67866TIP3 OH215204 8.495 6.921 11.601 0.3026 -0.2113 -0.2384 +67866TIP3 H115205 8.454 7.007 11.596 -1.5110 -0.9333 1.0654 +67866TIP3 H215206 8.433 6.862 11.558 0.7040 -1.1115 0.3698 +67867TIP3 OH215207 7.932 4.422 14.849 -0.0114 0.0121 0.0021 +67867TIP3 H115208 7.970 4.507 14.870 -1.4654 0.5497 0.5672 +67867TIP3 H215209 7.918 4.425 14.754 1.0894 -0.1088 -0.1817 +67868TIP3 OH215210 8.750 11.307 10.466 -0.0400 0.4585 -0.2514 +67868TIP3 H115211 8.666 11.330 10.506 -0.8093 1.0386 -2.1088 +67868TIP3 H215212 8.792 11.391 10.446 0.5227 0.1829 -0.2526 +67869TIP3 OH215213 0.987 2.549 9.487 -0.2891 -0.1462 -0.2646 +67869TIP3 H115214 0.954 2.469 9.447 -1.3301 0.4516 -0.6464 +67869TIP3 H215215 1.066 2.571 9.436 -0.3858 -0.5573 -0.5949 +67870TIP3 OH215216 7.298 9.011 15.314 0.4253 -0.2361 -0.1654 +67870TIP3 H115217 7.202 9.007 15.306 0.4635 -1.0238 -0.2347 +67870TIP3 H215218 7.323 9.080 15.252 -0.1988 0.8897 0.7777 +67871TIP3 OH215219 3.090 4.192 14.951 0.1501 -0.4344 -0.3153 +67871TIP3 H115220 3.159 4.256 14.930 0.8801 -1.0930 0.0267 +67871TIP3 H215221 3.023 4.244 14.996 1.2574 -0.0894 1.0050 +67872TIP3 OH215222 3.069 0.354 10.728 0.0954 0.2631 0.3422 +67872TIP3 H115223 3.009 0.298 10.680 1.0984 0.3375 -1.0603 +67872TIP3 H215224 3.022 0.436 10.739 0.2145 0.6073 -1.4741 +67873TIP3 OH215225 5.783 0.693 8.870 0.3036 -0.5614 -0.0639 +67873TIP3 H115226 5.793 0.644 8.788 0.6092 -0.2609 -0.2071 +67873TIP3 H215227 5.740 0.631 8.929 -2.3275 0.0574 -1.2137 +67874TIP3 OH215228 6.607 1.280 11.373 0.3112 -0.1887 0.0079 +67874TIP3 H115229 6.540 1.337 11.410 0.1559 -1.4142 1.7306 +67874TIP3 H215230 6.558 1.216 11.321 0.0286 -1.3242 1.5811 +67875TIP3 OH215231 9.077 3.935 10.973 -0.2223 0.1457 0.0353 +67875TIP3 H115232 9.127 3.863 10.936 -1.0444 0.5663 -2.0333 +67875TIP3 H215233 8.986 3.915 10.952 -0.6397 0.9306 0.9900 +67876TIP3 OH215234 11.420 7.865 15.333 -0.5195 -0.3171 -0.1973 +67876TIP3 H115235 11.510 7.862 15.366 -0.5328 -0.3250 -0.1617 +67876TIP3 H215236 11.423 7.815 15.251 -0.8238 -1.6549 0.5840 +67877TIP3 OH215237 7.512 1.807 13.429 -0.1862 0.2955 -0.4897 +67877TIP3 H115238 7.538 1.896 13.409 0.4090 -0.1599 -1.7975 +67877TIP3 H215239 7.427 1.796 13.386 0.9096 -0.5554 -2.5291 +67878TIP3 OH215240 0.238 6.749 10.368 0.0803 -0.0128 -0.2923 +67878TIP3 H115241 0.177 6.738 10.441 -0.7022 1.2933 -0.7176 +67878TIP3 H215242 0.301 6.814 10.401 0.5422 -0.4543 -0.2944 +67879TIP3 OH215243 0.307 4.583 13.974 -0.2942 -0.1344 -0.3034 +67879TIP3 H115244 0.334 4.536 13.895 -0.2746 -1.0061 0.2094 +67879TIP3 H215245 0.386 4.629 14.002 0.1844 -1.2126 0.1675 +67880TIP3 OH215246 9.160 1.666 12.550 -0.0131 0.1569 -0.4323 +67880TIP3 H115247 9.091 1.607 12.520 0.0232 -0.2131 0.2078 +67880TIP3 H215248 9.242 1.620 12.529 0.0088 -0.2501 0.5164 +67881TIP3 OH215249 2.117 0.838 15.834 -0.3712 0.3103 -0.6373 +67881TIP3 H115250 2.035 0.883 15.812 -0.4882 -0.0756 -1.0256 +67881TIP3 H215251 2.149 0.806 15.749 -0.0029 0.1533 -0.4393 +67882TIP3 OH215252 5.615 6.783 10.197 0.3823 0.4203 0.0315 +67882TIP3 H115253 5.675 6.775 10.122 0.9751 -2.1310 0.6692 +67882TIP3 H215254 5.673 6.791 10.273 -0.0726 -1.1689 0.5764 +67883TIP3 OH215255 9.537 11.362 12.131 0.5280 -0.3676 0.2566 +67883TIP3 H115256 9.632 11.348 12.135 0.6635 0.5074 0.2929 +67883TIP3 H215257 9.500 11.283 12.169 1.2499 -0.6888 0.3177 +67884TIP3 OH215258 4.088 9.511 11.045 -0.1587 -0.7819 -0.3596 +67884TIP3 H115259 3.992 9.517 11.051 -0.1222 0.5278 -0.6491 +67884TIP3 H215260 4.113 9.462 11.123 -1.0351 -0.5978 0.0609 +67885TIP3 OH215261 0.605 2.855 9.437 -0.7001 -0.0115 -0.3827 +67885TIP3 H115262 0.590 2.842 9.531 -0.2857 -3.5695 -0.6642 +67885TIP3 H215263 0.621 2.949 9.428 -0.8382 0.4779 3.0784 +67886TIP3 OH215264 10.753 2.771 8.015 -0.3076 -0.2432 0.5490 +67886TIP3 H115265 10.705 2.833 7.961 0.9664 1.2149 1.0051 +67886TIP3 H215266 10.727 2.792 8.105 0.2457 -0.2781 0.7198 +67887TIP3 OH215267 8.795 9.855 11.550 0.1702 0.4759 -0.2809 +67887TIP3 H115268 8.726 9.904 11.506 -2.7320 -0.9191 2.3271 +67887TIP3 H215269 8.768 9.763 11.543 1.8266 -0.1437 0.7343 +67888TIP3 OH215270 10.361 7.971 10.733 0.1970 0.0281 -0.5190 +67888TIP3 H115271 10.280 7.995 10.778 0.5605 -0.3888 0.3843 +67888TIP3 H215272 10.355 8.015 10.648 -0.5011 0.8388 -0.0648 +67889TIP3 OH215273 4.934 5.597 11.069 -0.3640 0.9214 0.7404 +67889TIP3 H115274 4.982 5.665 11.116 1.1364 0.6819 -0.3706 +67889TIP3 H215275 4.988 5.519 11.079 -0.8001 0.5052 -0.0595 +67890TIP3 OH215276 6.364 2.281 14.226 -0.1626 0.6730 0.3178 +67890TIP3 H115277 6.360 2.194 14.266 -1.4794 0.4842 -0.1923 +67890TIP3 H215278 6.319 2.338 14.287 -1.2334 0.5799 -0.3614 +67891TIP3 OH215279 8.214 9.857 10.810 -0.0601 0.2511 0.0173 +67891TIP3 H115280 8.302 9.860 10.772 -0.5143 -2.2474 -1.5135 +67891TIP3 H215281 8.227 9.833 10.901 0.8699 -1.4111 -0.5106 +67892TIP3 OH215282 3.495 7.759 9.302 -0.8297 -0.1392 0.3852 +67892TIP3 H115283 3.464 7.670 9.284 -0.4303 -0.8247 2.7093 +67892TIP3 H215284 3.590 7.754 9.288 -0.7227 -0.2752 1.0993 +67893TIP3 OH215285 0.634 0.908 9.107 -0.4156 0.6892 -0.5813 +67893TIP3 H115286 0.629 0.980 9.171 0.8401 0.0323 0.2887 +67893TIP3 H215287 0.635 0.829 9.161 2.8324 0.1724 -1.2471 +67894TIP3 OH215288 3.105 1.906 13.020 0.0575 -0.4265 0.0941 +67894TIP3 H115289 3.190 1.884 13.059 -0.4636 2.2480 3.1300 +67894TIP3 H215290 3.049 1.832 13.042 1.4946 -2.4375 -2.3021 +67895TIP3 OH215291 11.112 11.106 10.498 0.0124 -0.2977 -0.4794 +67895TIP3 H115292 11.131 11.038 10.434 -0.4338 -0.4654 -0.4353 +67895TIP3 H215293 11.193 11.155 10.505 -0.6635 1.4370 -3.2161 +67896TIP3 OH215294 8.996 11.452 15.203 -0.6877 0.2834 -0.5554 +67896TIP3 H115295 9.090 11.458 15.220 -0.7881 0.4749 -0.0454 +67896TIP3 H215296 8.957 11.518 15.260 -1.1316 0.2341 -0.7943 +67897TIP3 OH215297 4.622 5.736 12.438 -0.0426 0.3662 -0.3235 +67897TIP3 H115298 4.618 5.814 12.493 -2.3212 1.6236 -2.1151 +67897TIP3 H215299 4.536 5.695 12.448 1.1398 -2.0798 0.6696 +67898TIP3 OH215300 4.010 10.230 11.708 -0.3072 -0.4791 0.1223 +67898TIP3 H115301 4.052 10.175 11.641 2.4764 -0.0614 1.3584 +67898TIP3 H215302 4.011 10.177 11.787 0.6229 0.5647 0.8602 +67899TIP3 OH215303 5.109 4.888 12.382 -0.4265 0.3724 -0.6608 +67899TIP3 H115304 5.132 4.970 12.425 1.2328 1.2098 -2.9971 +67899TIP3 H215305 5.026 4.863 12.423 -1.3990 3.5792 -0.3799 +67900TIP3 OH215306 5.845 1.578 13.705 0.2785 0.3478 -0.1937 +67900TIP3 H115307 5.925 1.601 13.753 1.1286 -0.2384 -1.2847 +67900TIP3 H215308 5.783 1.648 13.726 0.5716 0.0903 1.8035 +67901TIP3 OH215309 5.389 2.809 14.607 -0.6639 0.0029 -0.6928 +67901TIP3 H115310 5.449 2.852 14.668 0.2738 0.5048 -1.9211 +67901TIP3 H215311 5.346 2.881 14.561 -0.3163 -0.3479 -1.5943 +67902TIP3 OH215312 2.929 8.790 14.389 0.3913 0.0834 0.3449 +67902TIP3 H115313 2.929 8.850 14.314 -0.1932 0.7243 0.8373 +67902TIP3 H215314 3.013 8.746 14.385 1.1945 1.5418 0.4375 +67903TIP3 OH215315 1.308 9.036 13.023 0.6227 -0.1320 0.3127 +67903TIP3 H115316 1.269 9.078 12.946 2.8385 0.1371 -0.7579 +67903TIP3 H215317 1.286 8.943 13.013 1.1703 -0.1558 -0.8715 +67904TIP3 OH215318 3.588 10.444 16.321 0.1820 0.1966 -0.1035 +67904TIP3 H115319 3.600 10.408 16.233 -0.5300 3.0712 -1.4982 +67904TIP3 H215320 3.677 10.458 16.353 0.4515 -0.5435 -0.4981 +67905TIP3 OH215321 7.852 8.471 15.281 0.4757 -0.5224 -0.0643 +67905TIP3 H115322 7.932 8.494 15.233 -0.1958 1.2199 -0.4441 +67905TIP3 H215323 7.798 8.424 15.217 0.7637 -0.7595 -0.1323 +67906TIP3 OH215324 8.108 1.623 14.120 -0.4700 0.4440 -0.0039 +67906TIP3 H115325 8.131 1.540 14.160 -1.0731 0.1113 -0.3465 +67906TIP3 H215326 8.051 1.666 14.183 -1.4557 -0.0988 -0.5084 +67907TIP3 OH215327 6.035 8.350 12.201 0.3408 0.0424 -0.4844 +67907TIP3 H115328 6.035 8.326 12.294 -2.1514 -1.9508 -0.8773 +67907TIP3 H215329 6.083 8.280 12.158 -0.9949 -0.6151 -0.9505 +67908TIP3 OH215330 7.338 0.044 13.546 -0.0807 0.1912 0.3774 +67908TIP3 H115331 7.260 0.041 13.491 -0.6505 -0.4979 1.1974 +67908TIP3 H215332 7.318 0.111 13.612 0.6652 1.1382 -0.3341 +67909TIP3 OH215333 3.189 11.467 8.620 -0.4002 0.0134 0.0542 +67909TIP3 H115334 3.163 11.405 8.688 -1.9195 -2.1233 -2.2649 +67909TIP3 H215335 3.114 11.526 8.612 -0.1700 0.3417 0.3133 +67910TIP3 OH215336 3.765 7.874 10.149 0.0553 -0.0862 0.3266 +67910TIP3 H115337 3.819 7.803 10.183 -0.6043 -0.6865 0.1455 +67910TIP3 H215338 3.697 7.830 10.098 -0.1183 0.6970 -0.1343 +67911TIP3 OH215339 1.294 7.805 14.313 0.0516 0.5769 -0.1344 +67911TIP3 H115340 1.341 7.722 14.323 1.1986 1.4377 2.5386 +67911TIP3 H215341 1.363 7.871 14.314 -0.9020 1.6302 -1.4266 +67912TIP3 OH215342 9.946 4.632 12.173 -0.0468 -0.6550 -0.4235 +67912TIP3 H115343 9.871 4.573 12.179 -1.3562 1.0599 2.9511 +67912TIP3 H215344 10.006 4.601 12.241 -0.9060 1.8592 1.6543 +67913TIP3 OH215345 1.118 8.485 9.408 -0.5103 0.1593 -0.4165 +67913TIP3 H115346 1.083 8.456 9.324 0.0530 0.8999 -0.9198 +67913TIP3 H215347 1.043 8.484 9.467 -0.8133 -0.8267 -0.8020 +67914TIP3 OH215348 3.923 4.790 9.534 -0.4574 0.2174 -0.7542 +67914TIP3 H115349 4.002 4.780 9.481 0.0880 0.4460 0.0019 +67914TIP3 H215350 3.913 4.885 9.545 -0.8919 0.1937 -0.9208 +67915TIP3 OH215351 4.756 10.083 11.309 0.8321 -0.1759 0.1855 +67915TIP3 H115352 4.661 10.070 11.302 0.5498 0.9590 1.4290 +67915TIP3 H215353 4.775 10.073 11.403 1.9904 -0.6558 -0.0829 +67916TIP3 OH215354 5.727 2.276 15.594 -0.2177 -0.3421 0.3033 +67916TIP3 H115355 5.673 2.344 15.553 -0.0843 -0.4510 -0.0592 +67916TIP3 H215356 5.789 2.251 15.526 1.0936 0.6345 1.0930 +67917TIP3 OH215357 0.309 3.302 8.776 0.4035 0.1051 -0.3604 +67917TIP3 H115358 0.258 3.278 8.699 1.4147 1.0517 -1.3445 +67917TIP3 H215359 0.250 3.358 8.827 -0.3815 -0.7813 -0.2575 +67918TIP3 OH215360 1.189 9.338 13.836 0.3945 0.4081 0.3849 +67918TIP3 H115361 1.106 9.384 13.849 0.9208 1.1251 1.2959 +67918TIP3 H215362 1.256 9.401 13.862 1.2919 0.1663 -1.1750 +67919TIP3 OH215363 3.520 6.879 9.710 0.3852 0.6190 0.1801 +67919TIP3 H115364 3.448 6.941 9.714 -1.4014 -1.2979 -0.4505 +67919TIP3 H215365 3.540 6.858 9.801 -0.3813 0.5999 0.3480 +67920TIP3 OH215366 11.498 8.966 11.631 -0.0157 0.8526 -0.6611 +67920TIP3 H115367 11.413 8.988 11.669 -1.0295 -1.5457 -1.3133 +67920TIP3 H215368 11.509 9.026 11.558 -2.3053 -0.2107 -1.9808 +67921TIP3 OH215369 3.715 2.372 14.969 0.5295 -0.5808 -0.1929 +67921TIP3 H115370 3.646 2.439 14.972 0.2093 -0.9243 0.9013 +67921TIP3 H215371 3.786 2.412 14.920 0.6196 0.8573 1.0398 +67922TIP3 OH215372 2.869 9.373 15.023 0.3392 -0.3005 -0.1937 +67922TIP3 H115373 2.827 9.323 14.952 1.1233 -0.9986 -0.1808 +67922TIP3 H215374 2.867 9.314 15.098 -0.7392 0.5378 0.4805 +67923TIP3 OH215375 9.632 5.401 12.591 -0.5952 -0.0073 0.1273 +67923TIP3 H115376 9.644 5.350 12.511 -0.8025 0.1947 -0.0319 +67923TIP3 H215377 9.707 5.376 12.646 -0.7906 -0.6194 0.1263 +67924TIP3 OH215378 0.378 10.513 12.051 0.4468 -0.1101 1.0618 +67924TIP3 H115379 0.380 10.552 11.964 0.1790 -2.3488 0.0077 +67924TIP3 H215380 0.468 10.518 12.083 0.3168 1.8741 1.2460 +67925TIP3 OH215381 10.510 10.951 10.993 -0.8379 -0.4789 0.4810 +67925TIP3 H115382 10.479 10.972 11.081 -0.4489 0.8823 0.3196 +67925TIP3 H215383 10.564 10.872 11.004 -0.9512 -0.4317 1.4173 +67926TIP3 OH215384 10.116 4.630 12.777 0.1595 -0.4089 0.3216 +67926TIP3 H115385 10.069 4.693 12.723 0.8710 -0.4999 -0.4206 +67926TIP3 H215386 10.208 4.644 12.755 0.5757 0.2616 2.2616 +67927TIP3 OH215387 2.671 7.871 10.853 -0.5688 0.2171 0.2228 +67927TIP3 H115388 2.725 7.905 10.782 -3.2641 0.8222 -1.7361 +67927TIP3 H215389 2.704 7.914 10.932 3.3742 -1.4646 -0.2926 +67928TIP3 OH215390 2.347 3.325 9.952 0.4094 0.0012 0.3051 +67928TIP3 H115391 2.401 3.278 9.889 -0.9568 -1.4020 0.1206 +67928TIP3 H215392 2.408 3.378 10.003 1.8366 -0.9453 -0.3909 +67929TIP3 OH215393 4.771 9.020 14.848 0.0982 0.6674 -0.4340 +67929TIP3 H115394 4.795 8.935 14.811 1.2144 0.7000 0.1545 +67929TIP3 H215395 4.690 9.005 14.895 0.4566 -0.1442 -0.0690 +67930TIP3 OH215396 11.408 0.735 14.108 0.3093 0.0562 0.1287 +67930TIP3 H115397 11.317 0.713 14.130 0.2629 0.5537 0.4466 +67930TIP3 H215398 11.405 0.757 14.014 -0.3487 2.2611 0.5949 +67931TIP3 OH215399 1.509 1.933 12.151 -0.4304 -0.0457 0.0318 +67931TIP3 H115400 1.574 1.890 12.207 0.1135 0.6407 -0.0524 +67931TIP3 H215401 1.427 1.889 12.170 -0.4964 0.9231 2.2149 +67932TIP3 OH215402 6.056 8.034 9.682 -0.4361 -0.1232 0.0774 +67932TIP3 H115403 5.988 8.100 9.671 -0.3575 0.2485 1.6939 +67932TIP3 H215404 6.012 7.961 9.726 0.0234 -0.2205 0.3816 +67933TIP3 OH215405 6.955 5.538 13.700 0.1630 0.7379 0.5488 +67933TIP3 H115406 6.876 5.577 13.738 0.9368 1.2079 1.7278 +67933TIP3 H215407 7.022 5.606 13.708 0.9512 -0.0206 0.5333 +67934TIP3 OH215408 3.038 1.754 14.704 0.0306 0.1674 0.2698 +67934TIP3 H115409 3.083 1.743 14.620 -1.7028 -2.2130 -0.4376 +67934TIP3 H215410 3.011 1.666 14.729 -0.0953 0.8991 3.0346 +67935TIP3 OH215411 7.245 4.608 7.615 0.1535 0.0984 0.0012 +67935TIP3 H115412 7.170 4.665 7.632 1.9295 2.4062 0.6895 +67935TIP3 H215413 7.299 4.616 7.694 1.5516 -0.7393 -0.8230 +67936TIP3 OH215414 10.130 10.854 15.203 0.0926 -0.1675 -0.0428 +67936TIP3 H115415 10.042 10.830 15.173 0.2760 -0.6253 -0.2137 +67936TIP3 H215416 10.186 10.841 15.127 0.2294 0.6201 -0.0844 +67937TIP3 OH215417 3.183 4.677 12.500 -0.2939 0.4301 -0.0426 +67937TIP3 H115418 3.172 4.652 12.591 -2.3258 0.5502 -0.2140 +67937TIP3 H215419 3.103 4.647 12.457 0.6613 0.2894 -1.8173 +67938TIP3 OH215420 11.233 11.699 14.502 -0.3517 0.3438 -0.7664 +67938TIP3 H115421 11.150 11.729 14.464 -0.5195 0.0502 -0.6349 +67938TIP3 H215422 11.207 11.648 14.579 0.0198 2.0696 0.5738 +67939TIP3 OH215423 6.194 8.737 11.275 -0.3319 0.0881 -0.1190 +67939TIP3 H115424 6.171 8.781 11.193 -1.0794 0.5258 0.3132 +67939TIP3 H215425 6.119 8.752 11.333 0.9162 1.3362 1.2661 +67940TIP3 OH215426 9.002 9.333 14.129 0.0455 -0.1120 -0.2571 +67940TIP3 H115427 8.919 9.296 14.098 -0.2134 0.5036 -0.3083 +67940TIP3 H215428 9.069 9.287 14.078 -0.2493 -0.7660 -0.0608 +67941TIP3 OH215429 5.626 0.231 15.972 -0.1973 -0.2944 0.6104 +67941TIP3 H115430 5.717 0.245 15.998 -0.0050 -1.7528 0.8183 +67941TIP3 H215431 5.604 0.146 16.008 -2.2226 0.7666 2.0291 +67942TIP3 OH215432 5.903 5.526 10.688 -0.1608 0.1336 0.1057 +67942TIP3 H115433 5.877 5.552 10.776 -1.7351 -1.2344 0.0931 +67942TIP3 H215434 5.982 5.577 10.670 -1.3957 2.6222 1.2010 +67943TIP3 OH215435 9.983 5.719 8.579 0.0658 0.1851 0.1550 +67943TIP3 H115436 9.931 5.796 8.554 0.4867 0.3441 -0.2365 +67943TIP3 H215437 9.945 5.692 8.662 0.2941 1.1703 0.5959 +67944TIP3 OH215438 8.479 9.868 9.359 0.3502 -0.4052 0.3637 +67944TIP3 H115439 8.474 9.904 9.271 1.7220 -0.9036 0.0499 +67944TIP3 H215440 8.542 9.796 9.352 -0.4412 -1.2452 1.4983 +67945TIP3 OH215441 3.297 5.899 12.323 0.6724 -0.4594 -0.3208 +67945TIP3 H115442 3.266 5.810 12.306 0.5852 -0.5335 0.2305 +67945TIP3 H215443 3.333 5.896 12.411 -1.7257 0.6468 0.8061 +67946TIP3 OH215444 5.636 4.902 13.026 -0.4373 0.1086 -0.1783 +67946TIP3 H115445 5.608 4.921 12.936 0.2279 -1.9600 -0.8750 +67946TIP3 H215446 5.572 4.838 13.058 0.1994 -0.2958 0.2904 +67947TIP3 OH215447 4.311 4.143 12.218 0.5268 -1.1156 0.6053 +67947TIP3 H115448 4.404 4.137 12.195 0.8706 -2.5424 2.1841 +67947TIP3 H215449 4.271 4.067 12.176 0.0063 -0.4171 -0.2070 +67948TIP3 OH215450 6.578 2.748 15.216 0.0040 0.0569 -0.2682 +67948TIP3 H115451 6.568 2.831 15.168 1.0157 0.9369 0.9820 +67948TIP3 H215452 6.671 2.727 15.207 -0.1861 -0.7970 -0.2992 +67949TIP3 OH215453 3.640 10.653 15.975 -0.0077 0.0556 0.5328 +67949TIP3 H115454 3.578 10.655 15.902 0.3371 -1.3279 0.1802 +67949TIP3 H215455 3.663 10.745 15.989 0.4641 0.3089 -1.5783 +67950TIP3 OH215456 5.381 11.320 18.111 -0.3889 0.0254 -0.2268 +67950TIP3 H115457 5.306 11.269 18.141 0.4353 -1.9971 -1.3749 +67950TIP3 H215458 5.363 11.338 18.019 1.1278 -1.7794 -0.9333 +67951TIP3 OH215459 3.063 11.425 12.121 -0.5221 0.3005 0.4164 +67951TIP3 H115460 3.085 11.383 12.037 -0.6284 2.1257 -0.5806 +67951TIP3 H215461 3.079 11.357 12.186 -0.3558 -1.1624 -1.0659 +67952TIP3 OH215462 10.430 8.306 12.850 -0.2472 0.2128 0.3032 +67952TIP3 H115463 10.338 8.329 12.862 -0.2204 -0.0204 1.0363 +67952TIP3 H215464 10.463 8.292 12.939 0.9189 1.8804 0.1895 +67953TIP3 OH215465 5.042 10.958 11.528 -0.2454 0.2223 0.0010 +67953TIP3 H115466 5.115 10.902 11.554 0.6619 1.1244 -0.5229 +67953TIP3 H215467 5.018 10.926 11.440 0.0915 0.4681 -0.1831 +67954TIP3 OH215468 6.809 3.941 13.641 -0.3754 0.0032 0.4319 +67954TIP3 H115469 6.826 3.964 13.549 -0.0125 -0.3986 0.3947 +67954TIP3 H215470 6.775 4.022 13.680 0.8180 0.6007 0.2848 +67955TIP3 OH215471 7.285 9.242 16.229 0.1641 -0.1223 -0.9671 +67955TIP3 H115472 7.259 9.262 16.140 2.0191 -1.0255 -1.7589 +67955TIP3 H215473 7.371 9.282 16.240 1.0194 -1.9695 -0.4173 +67956TIP3 OH215474 6.808 0.034 13.364 0.5176 0.1746 0.0704 +67956TIP3 H115475 6.822 -0.012 13.446 -0.7160 2.1259 1.4637 +67956TIP3 H215476 6.718 0.013 13.339 0.4589 0.6210 -0.1004 +67957TIP3 OH215477 4.530 6.085 11.741 0.1108 -0.9044 -0.4862 +67957TIP3 H115478 4.465 6.122 11.801 0.0084 -0.4159 -0.8878 +67957TIP3 H215479 4.522 6.139 11.662 0.7798 -1.0487 -0.6562 +67958TIP3 OH215480 0.011 9.675 10.118 0.0635 0.2899 0.5390 +67958TIP3 H115481 0.048 9.733 10.052 0.0596 2.4454 2.3234 +67958TIP3 H215482 0.037 9.587 10.090 -1.5356 0.8248 -3.3283 +67959TIP3 OH215483 5.983 2.764 14.548 -0.8352 0.1197 0.4443 +67959TIP3 H115484 5.943 2.851 14.550 0.0567 0.5763 -1.0294 +67959TIP3 H215485 6.021 2.756 14.461 -0.5583 -1.6027 0.6872 +67960TIP3 OH215486 9.902 6.927 7.486 -0.5275 -0.2285 0.0998 +67960TIP3 H115487 9.885 6.919 7.392 -0.0725 2.7314 -0.3490 +67960TIP3 H215488 9.817 6.952 7.523 -0.9967 -2.5773 0.7444 +67961TIP3 OH215489 2.740 9.416 12.459 0.2243 -0.1791 -0.0363 +67961TIP3 H115490 2.697 9.366 12.389 -3.1278 2.0297 0.1768 +67961TIP3 H215491 2.799 9.475 12.412 -0.9631 0.3354 -0.9648 +67962TIP3 OH215492 1.709 9.057 14.501 -0.3368 -0.5008 0.5051 +67962TIP3 H115493 1.719 9.129 14.563 -1.3050 -1.0205 1.2859 +67962TIP3 H215494 1.744 8.981 14.547 1.6594 -0.3794 -0.7008 +67963TIP3 OH215495 5.673 11.067 11.194 0.2162 0.1755 0.1205 +67963TIP3 H115496 5.580 11.046 11.209 0.3514 0.4732 1.4429 +67963TIP3 H215497 5.701 11.003 11.127 -0.5381 -0.9467 0.8379 +67964TIP3 OH215498 8.256 6.426 10.451 0.3129 0.1841 0.2398 +67964TIP3 H115499 8.344 6.418 10.488 0.0901 -0.8588 0.5947 +67964TIP3 H215500 8.204 6.363 10.500 -0.6000 0.6776 -0.0777 +67965TIP3 OH215501 9.723 5.725 14.291 0.5838 0.0714 0.7692 +67965TIP3 H115502 9.778 5.729 14.214 -2.1478 -0.5574 -1.3814 +67965TIP3 H215503 9.761 5.655 14.345 1.0496 -1.3616 -1.3188 +67966TIP3 OH215504 10.860 8.214 13.781 0.4179 -0.2189 0.2410 +67966TIP3 H115505 10.875 8.220 13.687 -0.7217 -0.7952 0.0129 +67966TIP3 H215506 10.926 8.152 13.813 -0.0123 -1.0100 -0.3845 +67967TIP3 OH215507 1.836 10.186 12.069 0.2356 0.0630 -0.0420 +67967TIP3 H115508 1.758 10.231 12.038 1.3406 1.4587 -0.9176 +67967TIP3 H215509 1.858 10.229 12.151 0.3511 -0.0303 -0.0228 +67968TIP3 OH215510 1.275 8.242 10.888 0.5715 0.0129 -0.2334 +67968TIP3 H115511 1.296 8.276 10.974 0.9523 1.6658 -0.9344 +67968TIP3 H215512 1.295 8.148 10.893 1.2127 0.2087 1.2559 +67969TIP3 OH215513 4.522 1.268 12.163 1.2710 -0.0115 -0.4402 +67969TIP3 H115514 4.494 1.205 12.229 0.3364 0.1953 -0.6169 +67969TIP3 H215515 4.617 1.257 12.158 1.1263 -1.4636 -0.5351 +67970TIP3 OH215516 9.013 0.372 15.116 -0.1128 -0.1606 -0.0841 +67970TIP3 H115517 8.945 0.313 15.083 -2.4270 0.8330 2.5069 +67970TIP3 H215518 8.972 0.458 15.119 1.9485 0.9079 -0.2401 +67971TIP3 OH215519 7.638 2.560 10.194 0.1731 -0.3265 0.0930 +67971TIP3 H115520 7.713 2.541 10.250 0.7117 -1.5416 -0.9878 +67971TIP3 H215521 7.677 2.587 10.111 -0.6057 0.2920 -0.0826 +67972TIP3 OH215522 8.473 7.723 8.885 -0.2115 -0.5236 -0.2684 +67972TIP3 H115523 8.484 7.647 8.828 -2.7182 -1.1733 -0.0091 +67972TIP3 H215524 8.491 7.689 8.973 -0.0958 -0.4958 -0.2814 +67973TIP3 OH215525 11.360 10.445 15.149 -0.4015 0.1885 -0.2065 +67973TIP3 H115526 11.399 10.523 15.189 1.3317 -0.1056 -1.1897 +67973TIP3 H215527 11.269 10.445 15.178 -0.0115 1.6733 1.1388 +67974TIP3 OH215528 1.781 0.213 10.443 -0.0260 -0.0343 0.4577 +67974TIP3 H115529 1.718 0.148 10.474 1.4188 -0.9198 1.6279 +67974TIP3 H215530 1.760 0.292 10.494 0.0206 -0.4369 1.1192 +67975TIP3 OH215531 3.597 2.535 8.212 -0.6814 0.6622 0.3251 +67975TIP3 H115532 3.655 2.571 8.144 -2.0243 0.4949 -0.9648 +67975TIP3 H215533 3.522 2.594 8.214 -0.6529 0.6706 1.7059 +67976TIP3 OH215534 9.049 5.745 15.364 0.2849 1.0049 0.0413 +67976TIP3 H115535 9.026 5.656 15.338 1.0173 1.2801 -1.7103 +67976TIP3 H215536 9.127 5.734 15.420 1.1464 0.5855 -1.1937 +67977TIP3 OH215537 7.122 7.137 9.577 0.4701 0.0919 -0.2951 +67977TIP3 H115538 7.083 7.062 9.531 0.2323 -0.2154 0.3888 +67977TIP3 H215539 7.090 7.213 9.530 -2.9363 0.0073 1.5480 +67978TIP3 OH215540 8.587 9.336 7.861 -0.0837 0.2175 -0.2269 +67978TIP3 H115541 8.585 9.368 7.771 -1.1365 -0.8038 -0.5919 +67978TIP3 H215542 8.582 9.415 7.916 -0.6481 0.7730 -1.0662 +67979TIP3 OH215543 2.545 8.528 11.778 -0.8328 0.0101 -0.1646 +67979TIP3 H115544 2.628 8.482 11.768 -0.1725 1.0396 0.4172 +67979TIP3 H215545 2.479 8.462 11.756 0.0556 -1.2722 0.8452 +67980TIP3 OH215546 1.854 4.668 10.727 0.8306 -0.1412 -0.0493 +67980TIP3 H115547 1.780 4.717 10.691 0.0291 0.7685 2.5794 +67980TIP3 H215548 1.831 4.576 10.713 -0.4218 0.1531 -0.0326 +67981TIP3 OH215549 7.122 7.379 12.292 0.5792 -0.0568 -0.6508 +67981TIP3 H115550 7.192 7.423 12.341 0.8389 -0.8281 -0.3085 +67981TIP3 H215551 7.134 7.409 12.202 2.3287 -1.3212 -0.8955 +67982TIP3 OH215552 9.356 9.780 9.210 -0.9814 0.4431 0.4418 +67982TIP3 H115553 9.280 9.754 9.262 -0.0138 -2.3004 0.6411 +67982TIP3 H215554 9.422 9.804 9.276 -1.2400 1.6350 0.2955 +67983TIP3 OH215555 0.104 8.911 13.483 0.6227 0.5924 0.0210 +67983TIP3 H115556 0.013 8.937 13.469 0.2013 -0.3672 0.8118 +67983TIP3 H215557 0.098 8.821 13.517 1.9517 -0.1330 -1.5235 +67984TIP3 OH215558 5.303 1.285 11.858 0.5352 0.2526 -0.8371 +67984TIP3 H115559 5.269 1.344 11.925 -1.4086 -1.6308 -0.0229 +67984TIP3 H215560 5.361 1.225 11.905 -1.1303 -1.3182 -0.6604 +67985TIP3 OH215561 6.902 5.326 11.358 0.2740 -0.6033 0.4006 +67985TIP3 H115562 6.863 5.242 11.383 -0.7777 -0.2306 0.0349 +67985TIP3 H215563 6.901 5.326 11.262 2.3666 -1.1261 0.3285 +67986TIP3 OH215564 6.212 1.660 10.808 0.3237 0.5868 -0.2447 +67986TIP3 H115565 6.305 1.651 10.787 -0.1211 0.1218 -2.2141 +67986TIP3 H215566 6.175 1.573 10.793 -0.2163 0.3488 2.0161 +67987TIP3 OH215567 9.235 3.854 9.692 0.0666 -0.2935 -0.2432 +67987TIP3 H115568 9.250 3.791 9.621 0.7068 -2.5906 1.7742 +67987TIP3 H215569 9.155 3.823 9.735 -0.0795 0.7903 0.2978 +67988TIP3 OH215570 4.088 6.950 9.120 0.1162 0.0822 -0.1108 +67988TIP3 H115571 4.070 7.043 9.115 -2.7279 -0.4236 -1.5020 +67988TIP3 H215572 4.155 6.934 9.054 -0.2557 0.9569 -0.7136 +67989TIP3 OH215573 0.871 3.238 10.115 0.0879 0.1846 0.1009 +67989TIP3 H115574 0.858 3.161 10.170 2.2601 -0.2991 0.0152 +67989TIP3 H215575 0.836 3.311 10.168 -2.2318 -0.8104 0.0738 +67990TIP3 OH215576 2.279 11.559 15.491 0.2020 0.1966 0.0285 +67990TIP3 H115577 2.265 11.644 15.532 0.1534 -0.2725 1.0063 +67990TIP3 H215578 2.372 11.542 15.502 0.5256 0.7896 -1.5183 +67991TIP3 OH215579 7.077 11.216 15.904 0.3997 0.2743 0.2523 +67991TIP3 H115580 7.021 11.266 15.844 -1.2717 0.8316 2.1550 +67991TIP3 H215581 7.057 11.125 15.886 0.8858 0.3863 -0.9020 +67992TIP3 OH215582 1.980 10.196 11.269 0.0476 -0.4268 -0.8075 +67992TIP3 H115583 1.946 10.133 11.333 0.9541 1.7409 2.0594 +67992TIP3 H215584 1.908 10.259 11.257 0.4176 0.0471 -0.6075 +67993TIP3 OH215585 5.513 2.280 14.131 0.7499 0.3757 0.0266 +67993TIP3 H115586 5.468 2.304 14.050 0.2394 0.2006 0.2565 +67993TIP3 H215587 5.504 2.357 14.187 -1.9663 -0.7081 1.2341 +67994TIP3 OH215588 2.895 3.786 8.473 0.0523 0.5583 0.2256 +67994TIP3 H115589 2.977 3.746 8.442 -0.8177 -0.3197 -1.0027 +67994TIP3 H215590 2.888 3.758 8.564 1.8965 1.9480 0.8577 +67995TIP3 OH215591 10.754 6.513 12.828 0.0337 -0.6862 -0.1514 +67995TIP3 H115592 10.757 6.418 12.832 -0.9687 -0.6984 0.6457 +67995TIP3 H215593 10.825 6.537 12.769 1.3217 -1.8249 0.8902 +67996TIP3 OH215594 6.869 0.454 11.964 0.3042 -0.2086 0.7312 +67996TIP3 H115595 6.859 0.420 12.053 0.1438 -0.9568 0.4357 +67996TIP3 H215596 6.911 0.540 11.976 -0.6940 0.1842 1.5962 +67997TIP3 OH215597 9.737 7.077 11.350 -0.5622 0.1144 -0.3004 +67997TIP3 H115598 9.646 7.096 11.329 -0.8876 0.2052 1.1032 +67997TIP3 H215599 9.780 7.162 11.354 -1.0171 0.3105 1.5400 +67998TIP3 OH215600 1.749 9.463 9.516 -0.6140 -0.2844 0.0523 +67998TIP3 H115601 1.747 9.394 9.450 2.8420 -0.7734 0.2679 +67998TIP3 H215602 1.732 9.544 9.466 0.0978 -0.8296 -1.1121 +67999TIP3 OH215603 4.753 3.958 11.516 0.1907 -0.0911 -0.4176 +67999TIP3 H115604 4.733 3.920 11.602 0.3719 0.3793 -0.1628 +67999TIP3 H215605 4.691 4.030 11.507 1.7117 1.3883 0.3862 +68000TIP3 OH215606 11.259 3.714 12.884 0.0476 0.1209 0.4495 +68000TIP3 H115607 11.195 3.670 12.940 0.0831 -0.3560 0.1237 +68000TIP3 H215608 11.320 3.755 12.944 -1.4264 1.9244 0.8186 +68001TIP3 OH215609 10.887 3.809 8.462 0.2500 0.2412 -0.6180 +68001TIP3 H115610 10.912 3.861 8.538 -0.7906 0.5699 -0.4822 +68001TIP3 H215611 10.865 3.723 8.497 2.5606 -0.5373 -0.9126 +68002TIP3 OH215612 11.456 6.142 9.940 0.5756 -0.4010 0.2320 +68002TIP3 H115613 11.364 6.158 9.920 0.3938 -0.8434 0.6850 +68002TIP3 H215614 11.472 6.052 9.912 0.9561 -0.2308 -0.1236 +68003TIP3 OH215615 7.209 0.708 13.866 -0.0063 0.5935 0.0468 +68003TIP3 H115616 7.267 0.747 13.931 -1.0967 0.9563 0.8505 +68003TIP3 H215617 7.226 0.756 13.785 -0.0012 1.4792 0.5652 +68004TIP3 OH215618 1.793 3.766 13.026 -0.4663 -0.1621 0.0057 +68004TIP3 H115619 1.783 3.700 12.958 -0.5803 -0.6987 0.5325 +68004TIP3 H215620 1.707 3.807 13.034 -0.2703 0.4057 -0.6660 +68005TIP3 OH215621 6.571 7.388 12.779 -0.6913 0.5909 0.7559 +68005TIP3 H115622 6.478 7.393 12.756 -0.8075 1.9913 1.4496 +68005TIP3 H215623 6.595 7.477 12.804 0.6769 0.1152 1.2373 +68006TIP3 OH215624 9.962 6.282 10.322 -0.2874 0.1742 0.0576 +68006TIP3 H115625 9.930 6.196 10.349 -0.6766 -0.2057 -1.4886 +68006TIP3 H215626 10.055 6.268 10.300 -0.4560 0.0292 -0.6000 +68007TIP3 OH215627 4.299 3.266 10.172 0.1854 0.4016 0.1743 +68007TIP3 H115628 4.301 3.262 10.267 -2.6692 1.1504 0.3568 +68007TIP3 H215629 4.335 3.352 10.150 0.5547 0.3545 0.5922 +68008TIP3 OH215630 9.093 7.040 16.201 -0.2965 -0.2712 0.2695 +68008TIP3 H115631 9.005 7.076 16.196 0.0197 0.3663 -2.7256 +68008TIP3 H215632 9.083 6.947 16.179 -0.2037 -0.1484 -0.2993 +68009TIP3 OH215633 4.326 3.807 11.896 0.8666 -0.1265 -0.2259 +68009TIP3 H115634 4.405 3.763 11.927 -0.0996 -2.5597 -0.9626 +68009TIP3 H215635 4.267 3.736 11.870 -0.4099 1.6297 -2.5818 +68010TIP3 OH215636 10.300 10.090 14.652 0.3015 0.1374 -0.2587 +68010TIP3 H115637 10.375 10.120 14.704 -0.2578 0.4488 0.3862 +68010TIP3 H215638 10.281 10.002 14.686 1.2244 -0.5184 -1.3657 +68011TIP3 OH215639 10.284 10.828 8.326 -0.0881 0.1647 -0.1541 +68011TIP3 H115640 10.225 10.897 8.296 -0.4141 0.4115 1.0062 +68011TIP3 H215641 10.243 10.747 8.295 -1.1272 0.3271 0.7302 +68012TIP3 OH215642 8.549 11.665 9.536 0.0885 -0.4236 -0.0287 +68012TIP3 H115643 8.599 11.634 9.460 -2.6737 -0.3569 -2.0088 +68012TIP3 H215644 8.499 11.589 9.565 -2.3162 0.5944 -1.2418 +68013TIP3 OH215645 2.556 0.002 15.411 -0.3858 -0.3894 -0.5043 +68013TIP3 H115646 2.547 0.086 15.458 -0.8027 -0.0256 -1.2148 +68013TIP3 H215647 2.561 -0.063 15.481 0.5282 0.2744 0.0739 +68014TIP3 OH215648 6.068 0.544 18.253 0.3461 0.3255 0.1126 +68014TIP3 H115649 6.088 0.552 18.160 1.6946 0.5243 0.3965 +68014TIP3 H215650 6.082 0.451 18.273 1.0914 0.4817 0.3332 +68015TIP3 OH215651 0.622 7.043 14.632 -0.1008 -0.0112 -0.4015 +68015TIP3 H115652 0.689 7.071 14.569 -0.0768 1.5572 0.2542 +68015TIP3 H215653 0.568 6.981 14.584 0.4702 0.4442 -1.6833 +68016TIP3 OH215654 2.806 6.768 8.273 -0.1063 0.2264 -0.4506 +68016TIP3 H115655 2.837 6.785 8.362 0.6910 1.0280 -0.8620 +68016TIP3 H215656 2.877 6.720 8.231 -0.1342 0.5478 -0.8843 +68017TIP3 OH215657 9.691 3.681 7.437 -0.5475 -0.0354 0.6057 +68017TIP3 H115658 9.747 3.682 7.515 -0.3259 0.1434 0.4463 +68017TIP3 H215659 9.745 3.640 7.370 -0.6923 -0.0727 0.5111 +68018TIP3 OH215660 0.452 5.928 14.778 0.0393 0.3614 0.4918 +68018TIP3 H115661 0.457 5.834 14.758 -1.0704 0.5577 -0.9000 +68018TIP3 H215662 0.524 5.943 14.839 1.2277 -1.1026 -0.4557 +68019TIP3 OH215663 7.119 9.713 9.894 0.3498 -0.3609 -0.8005 +68019TIP3 H115664 7.051 9.657 9.857 0.7225 -1.0446 -0.4466 +68019TIP3 H215665 7.148 9.668 9.973 1.3181 -0.1509 -1.0205 +68020TIP3 OH215666 3.653 7.106 8.824 -0.1952 -0.5668 -0.1290 +68020TIP3 H115667 3.710 7.059 8.763 0.8400 1.6622 -0.9823 +68020TIP3 H215668 3.573 7.123 8.774 0.0937 0.0247 -0.3956 +68021TIP3 OH215669 0.256 0.737 11.031 -0.1260 0.1287 -0.0518 +68021TIP3 H115670 0.172 0.706 10.995 -1.2275 1.8956 0.8705 +68021TIP3 H215671 0.284 0.667 11.089 -1.6368 0.0316 0.6114 +68022TIP3 OH215672 8.415 2.523 13.262 -0.1383 0.2644 -0.0741 +68022TIP3 H115673 8.360 2.446 13.272 -1.5667 1.1199 -1.0587 +68022TIP3 H215674 8.360 2.587 13.217 1.3251 1.5253 -0.1652 +68023TIP3 OH215675 2.286 5.871 22.396 -0.1932 -0.2392 0.2188 +68023TIP3 H115676 2.254 5.850 22.484 -1.0533 0.6327 0.1332 +68023TIP3 H215677 2.291 5.787 22.351 -1.1884 -0.5462 0.6451 +68024TIP3 OH215678 10.434 8.463 13.441 -0.1159 -0.0618 -0.2118 +68024TIP3 H115679 10.381 8.418 13.507 -1.6263 0.2007 -1.1888 +68024TIP3 H215680 10.375 8.473 13.367 1.2649 0.4650 -1.2732 +68025TIP3 OH215681 8.040 10.082 11.385 0.3422 0.3312 -0.7401 +68025TIP3 H115682 8.131 10.091 11.416 -0.1776 -0.5386 1.2334 +68025TIP3 H215683 8.047 10.026 11.308 1.2538 -3.2263 1.6479 +68026TIP3 OH215684 10.119 3.340 9.574 0.2442 0.0413 0.2467 +68026TIP3 H115685 10.206 3.377 9.591 1.2827 -2.2864 0.4247 +68026TIP3 H215686 10.105 3.354 9.481 1.7842 -1.3205 -0.2476 +68027TIP3 OH215687 3.553 0.067 10.305 0.0360 0.0537 0.0336 +68027TIP3 H115688 3.477 0.123 10.290 0.6869 0.7364 -0.8139 +68027TIP3 H215689 3.571 0.026 10.221 0.4598 -0.2915 0.2842 +68028TIP3 OH215690 6.552 11.563 16.769 -0.6510 0.4901 0.0970 +68028TIP3 H115691 6.576 11.653 16.791 2.2947 0.2174 -1.5300 +68028TIP3 H215692 6.543 11.563 16.674 1.9089 -1.3580 -0.2357 +68029TIP3 OH215693 11.595 4.723 15.241 -0.6614 0.4050 0.0050 +68029TIP3 H115694 11.679 4.701 15.201 -1.2445 -0.6096 -0.7021 +68029TIP3 H215695 11.552 4.780 15.178 -1.1334 -0.3212 -0.3386 +68030TIP3 OH215696 6.813 3.679 15.066 -0.0471 0.0409 -0.3451 +68030TIP3 H115697 6.777 3.679 15.155 0.8874 -1.0467 0.0514 +68030TIP3 H215698 6.752 3.624 15.017 0.4350 -0.9145 0.0825 +68031TIP3 OH215699 5.707 7.012 8.646 0.0991 -0.1183 0.0364 +68031TIP3 H115700 5.774 6.949 8.675 -1.2560 -1.8687 -0.4487 +68031TIP3 H215701 5.711 7.008 8.550 2.4692 3.3520 -0.1913 +68032TIP3 OH215702 8.937 10.738 8.736 0.3362 -0.1218 0.1251 +68032TIP3 H115703 8.957 10.832 8.737 -0.2568 0.0072 0.6465 +68032TIP3 H215704 8.974 10.707 8.654 1.0769 0.4485 0.2249 +68033TIP3 OH215705 6.417 5.865 11.865 -0.8015 0.5415 -0.5795 +68033TIP3 H115706 6.386 5.798 11.926 0.3401 -0.8847 -1.5039 +68033TIP3 H215707 6.357 5.939 11.879 -1.1834 -0.0978 1.5190 +68034TIP3 OH215708 2.869 6.439 13.476 -0.3822 0.3967 0.1764 +68034TIP3 H115709 2.809 6.392 13.418 -1.6424 0.1157 1.6247 +68034TIP3 H215710 2.835 6.422 13.564 -2.1393 5.5236 0.8164 +68035TIP3 OH215711 10.442 11.685 8.098 -0.1099 0.4053 -0.4961 +68035TIP3 H115712 10.409 11.757 8.045 -0.7168 0.1860 -0.4314 +68035TIP3 H215713 10.507 11.642 8.043 0.6030 1.2855 -0.3515 +68036TIP3 OH215714 5.531 5.073 15.190 -0.3241 0.7903 -0.6247 +68036TIP3 H115715 5.468 5.002 15.195 0.1967 0.4052 2.3416 +68036TIP3 H215716 5.583 5.054 15.112 0.2726 -2.5756 0.4309 +68037TIP3 OH215717 5.196 3.379 7.776 -0.2434 0.0148 0.8291 +68037TIP3 H115718 5.116 3.342 7.738 0.5087 0.3405 -1.1831 +68037TIP3 H215719 5.190 3.472 7.758 1.0868 -0.0966 -0.3920 +68038TIP3 OH215720 0.321 6.993 9.632 -0.3395 -0.1899 -0.3127 +68038TIP3 H115721 0.332 6.899 9.622 1.2010 -0.0916 0.1707 +68038TIP3 H215722 0.345 7.030 9.547 -1.7779 -0.2463 -0.7840 +68039TIP3 OH215723 8.300 1.374 10.279 0.2907 0.0933 -0.8017 +68039TIP3 H115724 8.277 1.334 10.363 1.6007 -0.5794 -0.7441 +68039TIP3 H215725 8.302 1.301 10.218 2.1972 0.0881 -0.8021 +68040TIP3 OH215726 2.774 11.579 11.257 -0.3008 0.2189 0.3072 +68040TIP3 H115727 2.698 11.612 11.210 -0.1872 -0.2411 -0.2080 +68040TIP3 H215728 2.767 11.617 11.344 -1.1212 0.1834 0.2636 +68041TIP3 OH215729 8.245 7.464 12.348 -0.1279 -0.1650 0.6098 +68041TIP3 H115730 8.227 7.370 12.344 0.6086 -0.2604 -1.0680 +68041TIP3 H215731 8.333 7.474 12.311 -0.6407 1.2903 -0.3240 +68042TIP3 OH215732 5.982 5.926 10.940 0.6090 0.5629 0.6270 +68042TIP3 H115733 5.918 5.915 10.869 1.0404 0.6153 0.2275 +68042TIP3 H215734 6.036 6.000 10.912 0.7888 0.5791 1.0115 +68043TIP3 OH215735 3.560 10.102 8.563 0.4398 0.1133 0.1467 +68043TIP3 H115736 3.642 10.055 8.577 0.3932 -0.0392 -0.0860 +68043TIP3 H215737 3.527 10.119 8.651 -0.0479 -1.1573 0.2286 +68044TIP3 OH215738 8.781 5.029 13.822 -0.0216 -0.1800 -0.7370 +68044TIP3 H115739 8.705 4.991 13.778 -0.0120 -0.3178 -0.6345 +68044TIP3 H215740 8.794 5.113 13.779 -1.3511 0.6821 0.4461 +68045TIP3 OH215741 0.378 4.353 14.613 -0.3476 -0.1335 0.1063 +68045TIP3 H115742 0.440 4.305 14.668 0.6189 1.4226 0.4390 +68045TIP3 H215743 0.421 4.360 14.529 -0.5495 0.0288 0.0154 +68046TIP3 OH215744 10.029 1.067 13.116 0.3216 0.0581 -0.1821 +68046TIP3 H115745 9.947 1.030 13.085 -0.0548 -0.3808 1.2370 +68046TIP3 H215746 10.003 1.141 13.170 0.9473 0.7938 -0.8639 +68047TIP3 OH215747 9.981 2.894 8.923 -0.3592 0.3423 0.1286 +68047TIP3 H115748 9.942 2.982 8.918 -0.8951 0.1318 0.4823 +68047TIP3 H215749 9.906 2.837 8.939 -0.0958 -0.2501 -0.6913 +68048TIP3 OH215750 9.314 8.687 8.362 0.0286 -0.0706 0.0656 +68048TIP3 H115751 9.271 8.763 8.401 -0.1861 -0.1863 0.0586 +68048TIP3 H215752 9.387 8.667 8.420 0.3049 0.3604 -0.1255 +68049TIP3 OH215753 11.335 7.630 14.597 -0.3941 0.3903 0.2861 +68049TIP3 H115754 11.355 7.537 14.609 -1.3497 0.1693 0.1974 +68049TIP3 H215755 11.358 7.670 14.681 -0.0423 0.0708 0.3472 +68050TIP3 OH215756 10.371 5.266 8.545 -0.1579 -0.0085 -0.4600 +68050TIP3 H115757 10.450 5.266 8.491 1.0090 -0.4007 1.1559 +68050TIP3 H215758 10.307 5.215 8.495 0.1086 1.4967 -2.4388 +68051TIP3 OH215759 5.206 3.391 15.053 0.0038 -0.5980 0.2777 +68051TIP3 H115760 5.266 3.454 15.013 0.5416 -0.7484 0.8148 +68051TIP3 H215761 5.237 3.384 15.144 -0.5970 -0.9685 0.4576 +68052TIP3 OH215762 6.007 10.501 8.086 -0.4422 -0.4511 -0.0182 +68052TIP3 H115763 6.065 10.518 8.011 2.1489 -1.9236 1.5250 +68052TIP3 H215764 5.993 10.407 8.085 -3.2425 -0.1184 -0.5299 +68053TIP3 OH215765 9.238 1.174 14.029 0.7143 -0.3998 -0.2310 +68053TIP3 H115766 9.167 1.126 13.986 -1.3780 2.3376 -0.1128 +68053TIP3 H215767 9.264 1.241 13.965 0.2561 1.2501 1.2172 +68054TIP3 OH215768 8.219 8.556 12.024 0.5135 -0.0447 -0.6776 +68054TIP3 H115769 8.261 8.569 12.110 0.5881 -2.7621 -0.2255 +68054TIP3 H215770 8.163 8.633 12.014 0.6575 0.4770 1.7271 +68055TIP3 OH215771 4.665 2.430 12.015 -0.4293 -0.4015 -0.1535 +68055TIP3 H115772 4.611 2.351 12.019 -1.4545 0.1432 -2.1949 +68055TIP3 H215773 4.602 2.502 12.010 0.3618 0.9363 4.3402 +68056TIP3 OH215774 1.867 0.428 8.783 -0.2581 -0.4202 -0.0991 +68056TIP3 H115775 1.787 0.447 8.833 0.4777 -0.0993 0.9942 +68056TIP3 H215776 1.840 0.362 8.719 -1.6525 0.5179 -0.5091 +68057TIP3 OH215777 9.076 2.261 10.945 0.4191 0.2662 0.1473 +68057TIP3 H115778 9.012 2.193 10.964 1.7967 -1.1199 0.0567 +68057TIP3 H215779 9.058 2.286 10.855 2.1091 -2.6348 -1.1394 +68058TIP3 OH215780 5.382 7.813 14.925 0.7253 -0.5993 0.5306 +68058TIP3 H115781 5.388 7.861 14.842 -0.6694 0.6931 1.1301 +68058TIP3 H215782 5.406 7.723 14.902 1.0222 -0.1387 -1.1295 +68059TIP3 OH215783 10.692 10.484 12.973 -0.3353 0.4859 -0.8259 +68059TIP3 H115784 10.774 10.534 12.979 0.9648 -1.3913 -1.9150 +68059TIP3 H215785 10.693 10.427 13.049 -0.0967 -0.2368 -1.3515 +68060TIP3 OH215786 3.715 9.636 9.492 -0.1556 0.0448 -0.1630 +68060TIP3 H115787 3.778 9.673 9.430 -1.1373 1.6209 -0.2754 +68060TIP3 H215788 3.635 9.622 9.441 -0.5156 -0.0346 0.4025 +68061TIP3 OH215789 8.985 10.723 9.912 -0.2797 -0.1057 0.2274 +68061TIP3 H115790 9.045 10.659 9.950 1.2355 0.1475 -1.5760 +68061TIP3 H215791 8.913 10.728 9.974 1.3696 -0.7097 2.3358 +68062TIP3 OH215792 6.441 4.173 14.123 0.3159 -0.0416 -0.2454 +68062TIP3 H115793 6.424 4.102 14.062 0.8060 0.5687 -1.1034 +68062TIP3 H215794 6.354 4.203 14.150 0.0729 0.3496 -1.4301 +68063TIP3 OH215795 1.734 9.288 14.683 0.1468 -0.3877 -0.5444 +68063TIP3 H115796 1.750 9.321 14.771 -1.0342 -2.0585 0.3664 +68063TIP3 H215797 1.807 9.320 14.631 1.8163 -0.7710 1.4417 +68064TIP3 OH215798 3.777 9.313 15.835 0.3954 -0.1181 0.3933 +68064TIP3 H115799 3.791 9.374 15.908 1.0777 0.7209 -0.4234 +68064TIP3 H215800 3.735 9.366 15.767 -0.4047 -0.9395 0.2258 +68065TIP3 OH215801 10.932 11.554 14.966 0.0607 0.0845 0.3602 +68065TIP3 H115802 10.941 11.578 14.874 0.0093 -2.3368 -0.3348 +68065TIP3 H215803 10.996 11.485 14.979 0.3944 0.7055 2.2943 +68066TIP3 OH215804 7.258 0.620 15.593 0.1539 0.1980 0.1020 +68066TIP3 H115805 7.256 0.548 15.530 0.8482 0.8800 -0.7328 +68066TIP3 H215806 7.252 0.578 15.679 0.9140 -0.8863 -0.3516 +68067TIP3 OH215807 2.760 2.806 11.706 -0.2271 -0.4585 0.3763 +68067TIP3 H115808 2.738 2.776 11.618 -0.6855 0.9665 -0.0292 +68067TIP3 H215809 2.852 2.783 11.717 0.3450 0.8403 -1.1722 +68068TIP3 OH215810 1.204 8.865 8.461 -0.5821 0.1265 -0.2366 +68068TIP3 H115811 1.249 8.950 8.460 -0.9334 0.4483 2.6092 +68068TIP3 H215812 1.254 8.811 8.399 -0.0079 2.2071 -1.6876 +68069TIP3 OH215813 2.017 1.181 15.214 0.2192 -0.6042 -0.1152 +68069TIP3 H115814 2.021 1.230 15.296 -1.7828 0.6711 -0.7124 +68069TIP3 H215815 1.975 1.241 15.152 0.6818 -1.9277 -1.7882 +68070TIP3 OH215816 9.128 5.588 10.049 -0.3831 0.3553 -0.2276 +68070TIP3 H115817 9.162 5.551 9.967 0.0882 -0.9867 0.5460 +68070TIP3 H215818 9.203 5.633 10.087 -0.6614 1.1779 -0.6184 +68071TIP3 OH215819 11.528 1.920 14.680 0.1861 0.4478 0.2826 +68071TIP3 H115820 11.521 1.905 14.774 -0.4430 0.7414 0.2940 +68071TIP3 H215821 11.571 1.842 14.645 -2.3193 -1.1027 0.4101 +68072TIP3 OH215822 0.255 0.710 8.501 0.2603 -0.4026 0.0642 +68072TIP3 H115823 0.199 0.696 8.578 0.3081 0.5314 0.2802 +68072TIP3 H215824 0.344 0.694 8.533 0.2165 -0.7829 0.0021 +68073TIP3 OH215825 2.449 3.831 9.145 0.0970 0.5935 0.4967 +68073TIP3 H115826 2.520 3.790 9.094 -1.7150 -0.7279 -1.1119 +68073TIP3 H215827 2.481 3.829 9.235 1.5939 -1.1837 0.0002 +68074TIP3 OH215828 10.450 6.325 11.496 -0.8076 0.2297 -0.4576 +68074TIP3 H115829 10.439 6.266 11.422 1.9556 -2.1075 0.8061 +68074TIP3 H215830 10.503 6.397 11.462 -0.5472 -0.2310 -1.0471 +68075TIP3 OH215831 4.503 4.228 15.354 -0.1821 -0.1358 0.2381 +68075TIP3 H115832 4.484 4.299 15.293 -0.7644 -1.5447 -1.2703 +68075TIP3 H215833 4.418 4.203 15.389 -0.1399 -0.9073 -0.1902 +68076TIP3 OH215834 8.807 6.695 12.023 -0.5913 -0.6304 -0.4527 +68076TIP3 H115835 8.770 6.783 12.015 0.6604 0.0781 1.1689 +68076TIP3 H215836 8.890 6.699 11.976 0.3306 -0.3780 1.1315 +68077TIP3 OH215837 2.321 5.322 11.635 0.2528 -0.2431 -0.2973 +68077TIP3 H115838 2.262 5.249 11.613 -0.9799 -0.5101 3.1918 +68077TIP3 H215839 2.284 5.397 11.589 -2.0680 -0.7019 0.6553 +68078TIP3 OH215840 0.962 8.897 11.252 -0.4856 0.5002 -0.1613 +68078TIP3 H115841 0.938 8.989 11.246 -0.2451 0.5126 -1.0547 +68078TIP3 H215842 0.880 8.849 11.240 -0.6942 0.5992 0.8202 +68079TIP3 OH215843 11.580 1.810 11.723 0.6426 0.4608 0.2631 +68079TIP3 H115844 11.649 1.848 11.779 -0.2658 0.9810 1.0628 +68079TIP3 H215845 11.532 1.751 11.781 -1.6142 2.5490 0.6991 +68080TIP3 OH215846 1.981 3.946 7.906 0.3353 0.0776 -0.6937 +68080TIP3 H115847 1.940 4.020 7.951 1.1163 0.2414 -0.2222 +68080TIP3 H215848 2.073 3.949 7.934 0.7361 -0.1217 -1.9099 +68081TIP3 OH215849 0.592 5.239 11.096 -0.4929 0.2554 -0.0429 +68081TIP3 H115850 0.545 5.323 11.097 1.0298 1.1298 0.2035 +68081TIP3 H215851 0.525 5.175 11.120 -1.1977 1.6691 2.1033 +68082TIP3 OH215852 7.450 5.623 12.250 0.3407 -0.3760 0.8837 +68082TIP3 H115853 7.529 5.677 12.250 0.3801 -0.4320 0.4659 +68082TIP3 H215854 7.482 5.533 12.243 0.3471 -0.5878 2.9958 +68083TIP3 OH215855 4.128 2.581 14.711 -0.3341 0.5613 -0.8089 +68083TIP3 H115856 4.157 2.644 14.776 0.7540 0.3001 -1.0304 +68083TIP3 H215857 4.198 2.579 14.646 -0.1262 -1.1711 -0.5952 +68084TIP3 OH215858 11.537 6.180 12.824 -0.0785 -0.2249 -0.5267 +68084TIP3 H115859 11.466 6.210 12.880 2.0532 2.2583 1.0489 +68084TIP3 H215860 11.594 6.130 12.883 1.1022 0.5757 -0.9648 +68085TIP3 OH215861 11.380 4.616 12.805 0.3561 0.0066 0.2651 +68085TIP3 H115862 11.376 4.544 12.869 -1.4448 -0.9564 -0.8409 +68085TIP3 H215863 11.302 4.668 12.823 1.1779 1.1943 0.4672 +68086TIP3 OH215864 11.190 3.008 7.867 0.2022 0.2568 -0.5191 +68086TIP3 H115865 11.142 3.038 7.789 1.8210 -0.9252 -2.0464 +68086TIP3 H215866 11.228 2.924 7.841 0.6655 -0.2651 1.6359 +68087TIP3 OH215867 3.838 2.498 10.483 0.6462 0.2278 -0.2748 +68087TIP3 H115868 3.933 2.498 10.499 0.5516 -1.3840 0.4276 +68087TIP3 H215869 3.830 2.525 10.391 1.7274 1.1313 -0.1302 +68088TIP3 OH215870 8.980 5.680 10.272 -0.0639 0.2689 -0.0594 +68088TIP3 H115871 9.033 5.662 10.194 0.1081 -0.7570 0.2808 +68088TIP3 H215872 9.032 5.646 10.345 0.8503 3.2162 0.8230 +68089TIP3 OH215873 6.170 3.861 7.103 -0.2716 -0.1343 0.4724 +68089TIP3 H115874 6.239 3.808 7.142 -1.6872 -4.8919 -2.5814 +68089TIP3 H215875 6.216 3.934 7.062 2.0878 0.2184 3.3614 +68090TIP3 OH215876 5.812 7.907 12.773 -0.2630 0.1753 0.4302 +68090TIP3 H115877 5.766 7.879 12.852 -0.5134 2.2140 1.0756 +68090TIP3 H215878 5.861 7.985 12.800 1.0275 -0.0902 -1.0223 +68091TIP3 OH215879 6.195 1.483 11.644 0.0007 -0.2860 -0.2721 +68091TIP3 H115880 6.123 1.509 11.587 -1.2533 -1.2651 0.8026 +68091TIP3 H215881 6.221 1.563 11.689 -0.2944 0.1041 -0.7797 +68092TIP3 OH215882 3.272 1.296 12.984 -0.4347 0.7016 0.1967 +68092TIP3 H115883 3.177 1.305 12.982 -0.6032 -0.6597 0.8864 +68092TIP3 H215884 3.300 1.346 13.061 -0.4292 2.1394 -0.7001 +68093TIP3 OH215885 5.345 0.573 12.146 -0.2184 0.0722 0.2716 +68093TIP3 H115886 5.252 0.592 12.158 -0.2392 -0.7059 1.4918 +68093TIP3 H215887 5.360 0.586 12.052 -1.9942 -1.6022 -0.3091 +68094TIP3 OH215888 11.205 3.826 13.719 -0.0056 -0.1792 0.1428 +68094TIP3 H115889 11.242 3.739 13.703 -1.8521 -0.6549 -1.9993 +68094TIP3 H215890 11.212 3.871 13.635 -1.6518 0.6993 0.4344 +68095TIP3 OH215891 3.185 2.924 11.724 -0.0955 -0.7248 -0.3736 +68095TIP3 H115892 3.213 3.012 11.702 -0.2857 -0.8383 -1.0998 +68095TIP3 H215893 3.177 2.924 11.820 0.3431 -0.0948 -0.3330 +68096TIP3 OH215894 8.607 0.096 13.643 -0.2339 0.4077 -0.4701 +68096TIP3 H115895 8.560 0.150 13.707 -1.2985 0.0732 -0.9492 +68096TIP3 H215896 8.540 0.041 13.604 0.5759 -0.1277 -1.1437 +68097TIP3 OH215897 2.391 9.495 11.792 -0.0262 -0.0117 0.2988 +68097TIP3 H115898 2.457 9.560 11.816 -1.0110 1.6280 -1.2424 +68097TIP3 H215899 2.319 9.511 11.853 0.1550 -0.4342 0.6361 +68098TIP3 OH215900 10.987 0.036 10.141 0.3406 0.1929 -0.1813 +68098TIP3 H115901 11.079 0.012 10.146 0.7287 1.2635 -1.6257 +68098TIP3 H215902 10.976 0.101 10.211 0.4093 -0.6475 0.6391 +68099TIP3 OH215903 7.473 5.523 10.795 0.8745 0.6966 -0.0766 +68099TIP3 H115904 7.533 5.448 10.798 -0.3798 -0.3142 1.0129 +68099TIP3 H215905 7.402 5.500 10.855 -0.5398 1.9064 -1.1863 +68100TIP3 OH215906 5.667 1.195 8.615 -0.0488 0.0184 0.2638 +68100TIP3 H115907 5.650 1.289 8.605 1.2604 0.3100 0.6117 +68100TIP3 H215908 5.749 1.180 8.568 0.0133 -0.8510 0.6324 +68101TIP3 OH215909 10.186 4.503 15.336 -0.5797 0.1022 -0.1136 +68101TIP3 H115910 10.269 4.458 15.352 -1.2088 -0.9343 0.2841 +68101TIP3 H215911 10.133 4.441 15.286 -0.2466 1.6746 -2.5682 +68102TIP3 OH215912 1.144 11.113 9.992 -0.6443 -0.4569 -0.2433 +68102TIP3 H115913 1.211 11.136 10.056 0.5278 1.3370 -1.9958 +68102TIP3 H215914 1.189 11.053 9.932 -0.7029 0.4683 -1.2247 +68103TIP3 OH215915 1.557 10.323 11.603 0.1820 0.6663 0.0294 +68103TIP3 H115916 1.544 10.380 11.679 0.2830 0.5954 0.0999 +68103TIP3 H215917 1.629 10.265 11.628 0.8927 1.3033 -0.5030 +68104TIP3 OH215918 6.365 10.291 10.402 -0.3123 -0.2289 0.0073 +68104TIP3 H115919 6.428 10.358 10.376 -0.2964 -0.6545 -1.1072 +68104TIP3 H215920 6.290 10.303 10.343 -0.9243 -0.2658 0.7585 +68105TIP3 OH215921 1.313 4.812 8.661 0.1281 0.3756 0.0825 +68105TIP3 H115922 1.222 4.829 8.688 -0.4205 1.0446 -2.0228 +68105TIP3 H215923 1.363 4.885 8.699 -0.4600 0.8077 0.0418 +68106TIP3 OH215924 5.883 0.907 16.196 0.5499 -0.1490 -0.3423 +68106TIP3 H115925 5.926 0.898 16.111 0.1035 0.1913 -0.6062 +68106TIP3 H215926 5.904 0.996 16.224 1.1434 -0.4404 0.1543 +68107TIP3 OH215927 5.477 6.237 12.819 0.5695 -0.2993 0.5963 +68107TIP3 H115928 5.493 6.154 12.775 0.6850 0.2877 -0.4923 +68107TIP3 H215929 5.412 6.216 12.887 1.3247 -1.4580 0.9771 +68108TIP3 OH215930 5.798 11.557 12.200 -0.0138 -0.1470 -0.0070 +68108TIP3 H115931 5.848 11.609 12.137 0.4992 0.1244 0.6129 +68108TIP3 H215932 5.863 11.529 12.265 -0.6019 -0.0763 0.6262 +68109TIP3 OH215933 7.471 4.868 14.162 0.2901 -0.6175 -0.1690 +68109TIP3 H115934 7.561 4.885 14.132 0.9505 -0.3858 1.8183 +68109TIP3 H215935 7.416 4.920 14.102 1.5187 -0.1945 -0.9651 +68110TIP3 OH215936 5.942 5.992 8.224 -0.0989 0.1629 0.6738 +68110TIP3 H115937 6.024 5.982 8.271 0.3773 1.1187 0.0804 +68110TIP3 H215938 5.881 6.029 8.288 -0.1316 -0.7134 1.1632 +68111TIP3 OH215939 7.740 2.197 8.729 -0.1876 -0.3531 -0.5573 +68111TIP3 H115940 7.648 2.192 8.703 -0.3162 -0.9682 -0.0042 +68111TIP3 H215941 7.742 2.163 8.818 0.6095 -0.5396 -0.6361 +68112TIP3 OH215942 7.551 9.107 9.256 -0.1729 0.6233 -0.5163 +68112TIP3 H115943 7.602 9.187 9.245 -2.1988 2.7979 3.7469 +68112TIP3 H215944 7.573 9.076 9.344 -3.2765 -0.4303 0.0194 +68113TIP3 OH215945 7.868 11.025 10.906 -0.3984 0.0535 -1.1754 +68113TIP3 H115946 7.875 11.010 11.000 -1.2339 1.0953 -0.9217 +68113TIP3 H215947 7.856 11.120 10.898 3.9494 0.7015 -2.6179 +68114TIP3 OH215948 0.401 3.058 11.283 0.3423 -0.0497 0.4399 +68114TIP3 H115949 0.321 3.110 11.273 -0.0477 -0.9149 -1.2676 +68114TIP3 H215950 0.467 3.105 11.232 0.9695 0.6529 1.8305 +68115TIP3 OH215951 5.024 1.991 13.284 -0.4574 -0.2284 0.3287 +68115TIP3 H115952 4.937 1.968 13.319 -0.0149 -2.6711 0.0425 +68115TIP3 H215953 5.080 1.995 13.361 -0.8745 1.9644 0.5825 +68116TIP3 OH215954 6.887 6.268 9.011 0.1913 -0.3612 1.1234 +68116TIP3 H115955 6.953 6.309 9.066 1.9564 0.1612 -1.1833 +68116TIP3 H215956 6.913 6.292 8.922 0.0789 -4.6100 -0.2849 +68117TIP3 OH215957 0.201 10.756 9.071 0.2882 0.0040 0.1091 +68117TIP3 H115958 0.235 10.795 8.990 1.1634 -1.1346 -0.0977 +68117TIP3 H215959 0.108 10.780 9.071 0.4568 0.7413 -0.7895 +68118TIP3 OH215960 6.173 6.741 10.271 0.3306 -0.1624 0.2792 +68118TIP3 H115961 6.125 6.665 10.237 0.9914 -1.0597 1.3112 +68118TIP3 H215962 6.116 6.777 10.339 0.5512 -0.4472 0.6126 +68119TIP3 OH215963 9.961 6.247 14.355 -0.0784 -0.6139 0.8231 +68119TIP3 H115964 10.003 6.222 14.273 -0.4471 0.0910 0.4023 +68119TIP3 H215965 9.873 6.275 14.329 -1.0480 -2.6301 1.7427 +68120TIP3 OH215966 5.205 10.033 15.266 0.1729 0.1324 -0.0835 +68120TIP3 H115967 5.270 10.102 15.257 -0.7649 0.8787 -1.3785 +68120TIP3 H215968 5.176 10.039 15.357 -0.2311 1.7731 -0.2893 +68121TIP3 OH215969 0.661 3.068 9.685 0.3281 -0.3456 -0.1247 +68121TIP3 H115970 0.594 3.106 9.742 1.0292 1.0923 -0.2149 +68121TIP3 H215971 0.639 2.975 9.680 -1.7844 0.1229 -0.3313 +68122TIP3 OH215972 11.444 8.828 14.430 -0.3258 -0.5036 0.2998 +68122TIP3 H115973 11.483 8.870 14.507 2.3115 0.2764 -1.3344 +68122TIP3 H215974 11.413 8.900 14.376 0.8737 -0.8143 -0.8489 +68123TIP3 OH215975 2.823 11.428 12.543 -0.4609 -0.0410 -0.3174 +68123TIP3 H115976 2.806 11.416 12.450 2.0532 1.0664 -0.9994 +68123TIP3 H215977 2.865 11.346 12.571 -0.9954 -0.2766 -0.1742 +68124TIP3 OH215978 10.879 0.461 10.529 -0.0298 -0.2554 -0.3230 +68124TIP3 H115979 10.866 0.556 10.531 0.1380 -0.2267 -0.6307 +68124TIP3 H215980 10.953 0.445 10.588 -0.4387 -0.2608 0.2059 +68125TIP3 OH215981 3.592 0.439 13.243 0.1350 -0.3445 -0.0660 +68125TIP3 H115982 3.497 0.433 13.250 0.2102 -0.3954 0.9854 +68125TIP3 H215983 3.623 0.350 13.256 0.4317 -0.0186 1.6009 +68126TIP3 OH215984 6.685 2.149 16.139 -0.1503 -0.4985 -0.4963 +68126TIP3 H115985 6.755 2.198 16.097 -0.0925 1.4770 1.6629 +68126TIP3 H215986 6.616 2.145 16.073 0.0173 2.2260 -0.9803 +68127TIP3 OH215987 4.059 2.111 15.761 0.2427 -0.2432 -0.1668 +68127TIP3 H115988 3.986 2.119 15.823 -0.6554 0.3452 -1.2552 +68127TIP3 H215989 4.021 2.066 15.685 0.1720 2.5050 -1.9285 +68128TIP3 OH215990 4.569 8.431 9.847 -0.4682 0.2334 0.4279 +68128TIP3 H115991 4.592 8.338 9.856 -3.0172 -0.5679 -0.3320 +68128TIP3 H215992 4.599 8.472 9.928 -0.9869 -1.6553 1.6384 +68129TIP3 OH215993 8.588 8.826 15.857 -0.4158 -0.5846 0.7481 +68129TIP3 H115994 8.620 8.793 15.773 -1.8243 -3.1537 1.1158 +68129TIP3 H215995 8.642 8.782 15.922 1.2354 2.0360 1.2793 +68130TIP3 OH215996 10.336 3.314 13.005 -0.2105 -0.3523 0.1584 +68130TIP3 H115997 10.345 3.259 13.083 -3.0422 1.7236 2.1737 +68130TIP3 H215998 10.268 3.270 12.954 0.1263 -0.5927 -0.0883 +68131TIP3 OH215999 2.579 0.550 11.540 -0.4653 0.6047 0.1149 +68131TIP3 H116000 2.501 0.601 11.562 -1.3369 -0.2542 -0.8787 +68131TIP3 H216001 2.548 0.460 11.535 0.7974 0.1209 0.6447 +68132TIP3 OH216002 9.420 4.557 11.114 0.3170 -0.1087 0.1718 +68132TIP3 H116003 9.341 4.555 11.060 -0.4874 0.2551 1.2909 +68132TIP3 H216004 9.486 4.601 11.059 -0.1849 -0.6101 -0.8522 +68133TIP3 OH216005 11.657 7.153 11.461 0.3927 0.1778 0.0122 +68133TIP3 H116006 11.669 7.067 11.502 -0.0256 -0.5071 -1.2532 +68133TIP3 H216007 11.732 7.205 11.491 1.2663 -0.9775 -0.0942 +68134TIP3 OH216008 4.417 10.326 15.863 -0.4518 -0.3750 -0.1709 +68134TIP3 H116009 4.512 10.337 15.855 -0.6392 -0.0478 -2.7721 +68134TIP3 H216010 4.382 10.415 15.855 -1.0455 -0.6557 -0.7412 +68135TIP3 OH216011 2.760 8.583 13.739 -0.4512 -0.0551 0.4120 +68135TIP3 H116012 2.786 8.659 13.688 -0.4541 -0.6834 -0.5616 +68135TIP3 H216013 2.711 8.618 13.814 0.2548 0.9287 0.4210 +68136TIP3 OH216014 5.323 10.298 14.617 0.1138 -0.3599 0.6803 +68136TIP3 H116015 5.278 10.328 14.538 -0.8840 -2.0878 0.5245 +68136TIP3 H216016 5.416 10.300 14.595 -0.1997 -2.1367 -1.1042 +68137TIP3 OH216017 5.160 5.107 10.580 -0.5695 0.2020 -0.2120 +68137TIP3 H116018 5.187 5.116 10.672 0.7332 2.0148 -0.7067 +68137TIP3 H216019 5.212 5.034 10.547 1.5931 1.6963 -0.3241 +68138TIP3 OH216020 6.159 6.120 14.492 -0.8199 0.0881 0.4864 +68138TIP3 H116021 6.179 6.027 14.480 -1.1687 0.1528 -0.7445 +68138TIP3 H216022 6.241 6.165 14.476 -1.2453 0.1689 -1.9699 +68139TIP3 OH216023 11.129 0.498 10.312 -0.4647 0.0944 -0.3370 +68139TIP3 H116024 11.203 0.451 10.274 0.3182 2.5768 -2.0997 +68139TIP3 H216025 11.161 0.529 10.397 0.5727 1.1424 -1.0804 +68140TIP3 OH216026 1.240 8.048 15.696 0.1333 0.2245 0.0639 +68140TIP3 H116027 1.221 8.035 15.603 0.6007 -0.8104 0.0903 +68140TIP3 H216028 1.178 8.114 15.725 0.6750 1.3343 -1.2215 +68141TIP3 OH216029 10.508 10.622 11.243 -0.1663 -0.4993 -0.1865 +68141TIP3 H116030 10.475 10.548 11.192 -1.0016 0.9886 -1.9483 +68141TIP3 H216031 10.560 10.672 11.180 0.2273 0.5027 0.9153 +68142TIP3 OH216032 0.229 3.977 9.192 0.3826 -0.0738 0.1516 +68142TIP3 H116033 0.233 3.881 9.186 0.4213 -0.0290 -0.6064 +68142TIP3 H216034 0.238 4.007 9.101 0.1947 0.6429 0.3668 +68143TIP3 OH216035 8.826 8.520 9.631 0.1953 0.2087 -0.1529 +68143TIP3 H116036 8.878 8.443 9.608 -0.6432 -0.5653 0.4399 +68143TIP3 H216037 8.764 8.487 9.696 0.6069 1.6511 1.0296 +68144TIP3 OH216038 8.028 9.778 10.220 0.3136 0.1840 0.3853 +68144TIP3 H116039 8.076 9.697 10.236 -1.0830 -1.0474 -1.3434 +68144TIP3 H216040 8.044 9.797 10.128 0.6394 1.9451 0.7584 +68145TIP3 OH216041 3.898 0.267 11.469 0.1273 -0.2117 -0.3643 +68145TIP3 H116042 3.937 0.310 11.392 0.1552 1.8070 0.7093 +68145TIP3 H216043 3.821 0.320 11.490 -1.1998 -2.0631 -0.3113 +68146TIP3 OH216044 11.296 3.529 8.948 0.2908 -0.4675 0.2354 +68146TIP3 H116045 11.233 3.535 9.020 0.2569 -0.3772 0.1989 +68146TIP3 H216046 11.268 3.454 8.897 -0.8065 0.5681 -0.7468 +68147TIP3 OH216047 9.611 9.585 11.996 -0.1556 -0.3785 0.6002 +68147TIP3 H116048 9.523 9.622 12.001 -0.1486 -0.0058 -1.3778 +68147TIP3 H216049 9.606 9.520 11.926 0.5054 -2.3119 2.2748 +68148TIP3 OH216050 1.271 2.587 12.700 -0.4792 0.2074 -0.2827 +68148TIP3 H116051 1.277 2.651 12.629 -1.5664 -0.6768 -1.2092 +68148TIP3 H216052 1.353 2.598 12.749 0.7964 0.1012 -2.2842 +68149TIP3 OH216053 1.928 9.571 10.711 -0.1606 0.9714 -0.7459 +68149TIP3 H116054 1.884 9.594 10.793 -1.6339 1.6741 -1.6816 +68149TIP3 H216055 1.938 9.476 10.714 1.9231 1.1685 1.2271 +68150TIP3 OH216056 11.498 10.271 14.967 -0.5439 0.0298 0.4527 +68150TIP3 H116057 11.485 10.178 14.948 0.1163 0.1646 -0.7251 +68150TIP3 H216058 11.413 10.301 14.997 -1.3126 -0.5078 -1.0897 +68151TIP3 OH216059 0.305 9.818 14.783 0.1697 0.1709 -0.0950 +68151TIP3 H116060 0.234 9.879 14.801 0.8124 0.5809 1.1674 +68151TIP3 H216061 0.332 9.839 14.694 -0.1355 1.2059 0.0396 +68152TIP3 OH216062 9.942 6.592 12.291 -0.0169 -0.5038 -0.6720 +68152TIP3 H116063 10.018 6.626 12.337 0.3029 -0.6167 -1.1082 +68152TIP3 H216064 9.889 6.669 12.270 0.9266 -0.2003 -2.0571 +68153TIP3 OH216065 0.101 4.003 11.493 0.1384 0.4108 -0.3954 +68153TIP3 H116066 0.189 3.965 11.497 -1.0129 -2.3813 1.6517 +68153TIP3 H216067 0.097 4.062 11.569 -0.2191 -0.7439 0.5155 +68154TIP3 OH216068 2.909 9.501 9.124 0.3433 0.0935 -0.1825 +68154TIP3 H116069 2.994 9.524 9.086 0.8044 -0.5896 0.4068 +68154TIP3 H216070 2.924 9.417 9.168 -0.4918 0.2356 0.4089 +68155TIP3 OH216071 5.527 7.303 7.373 0.0155 -0.2042 0.2310 +68155TIP3 H116072 5.583 7.229 7.396 1.5039 1.0693 0.8839 +68155TIP3 H216073 5.562 7.376 7.423 -1.9589 0.7788 0.2844 +68156TIP3 OH216074 5.821 6.323 7.952 -0.0945 -0.4347 -0.0499 +68156TIP3 H116075 5.888 6.254 7.954 0.2567 -0.1007 -0.0973 +68156TIP3 H216076 5.751 6.291 8.009 0.1334 -0.7602 0.0493 +68157TIP3 OH216077 4.270 10.555 11.255 -0.4181 0.4378 -0.5754 +68157TIP3 H116078 4.203 10.516 11.199 -2.9169 4.4096 -0.7767 +68157TIP3 H216079 4.348 10.557 11.201 -1.1666 -0.9144 -1.7852 +68158TIP3 OH216080 1.848 1.873 11.759 0.4716 0.3952 -0.1195 +68158TIP3 H116081 1.785 1.842 11.824 1.2525 -2.1757 -0.5095 +68158TIP3 H216082 1.930 1.883 11.808 0.7114 -0.1299 -0.4110 +68159TIP3 OH216083 7.393 4.582 7.853 0.4784 -0.4075 0.3098 +68159TIP3 H116084 7.445 4.518 7.804 1.4765 -0.0061 0.8018 +68159TIP3 H216085 7.397 4.551 7.944 -0.0956 -0.3309 0.3649 +68160TIP3 OH216086 1.940 10.488 13.417 0.7229 0.1703 -0.4352 +68160TIP3 H116087 1.979 10.467 13.332 1.5050 2.4531 -0.6979 +68160TIP3 H216088 1.996 10.444 13.480 2.0291 0.9879 -0.9726 +68161TIP3 OH216089 2.945 9.930 13.311 -0.4971 0.0739 -0.4054 +68161TIP3 H116090 2.981 9.871 13.245 3.4384 -0.0720 1.5800 +68161TIP3 H216091 2.972 10.018 13.282 -0.0433 0.1476 0.2130 +68162TIP3 OH216092 11.598 7.310 12.906 -0.4233 0.4118 -0.4698 +68162TIP3 H116093 11.554 7.390 12.935 -4.2895 -2.0384 1.2121 +68162TIP3 H216094 11.676 7.305 12.961 -1.2409 1.9595 0.9368 +68163TIP3 OH216095 4.407 11.302 15.157 -0.7202 0.4895 1.1247 +68163TIP3 H116096 4.453 11.303 15.073 0.0808 -1.4330 1.4854 +68163TIP3 H216097 4.364 11.387 15.162 1.6402 1.8275 0.1244 +68164TIP3 OH216098 6.788 10.727 9.768 -0.6470 -0.6651 0.2517 +68164TIP3 H116099 6.835 10.753 9.847 -2.1290 -0.9239 1.2545 +68164TIP3 H216100 6.793 10.803 9.710 1.1568 -0.7625 0.2264 +68165TIP3 OH216101 10.879 4.146 10.262 -0.3266 -0.3718 0.1509 +68165TIP3 H116102 10.820 4.085 10.219 1.1720 -1.3317 -0.6241 +68165TIP3 H216103 10.854 4.232 10.228 -1.5114 -0.7057 0.1515 +68166TIP3 OH216104 10.851 3.232 8.227 0.4583 0.5714 -0.1928 +68166TIP3 H116105 10.936 3.198 8.197 0.4585 -0.1668 0.6137 +68166TIP3 H216106 10.791 3.213 8.155 0.2379 -2.0882 0.5789 +68167TIP3 OH216107 8.141 4.975 8.664 0.0493 -0.6952 -0.3446 +68167TIP3 H116108 8.105 4.987 8.576 4.4538 -1.2664 -2.4786 +68167TIP3 H216109 8.123 5.058 8.708 -2.6186 -0.5312 -1.5683 +68168TIP3 OH216110 2.403 10.298 12.224 -0.0520 0.2121 0.3968 +68168TIP3 H116111 2.414 10.207 12.251 0.4213 -0.1939 -1.0537 +68168TIP3 H216112 2.319 10.300 12.178 0.7464 0.0624 -1.1534 +68169TIP3 OH216113 8.098 2.069 9.558 0.6745 0.1229 0.1237 +68169TIP3 H116114 8.067 2.014 9.486 0.8041 -1.0230 0.9142 +68169TIP3 H216115 8.163 2.016 9.603 -0.2813 0.2963 1.8212 +68170TIP3 OH216116 9.477 3.069 12.673 -0.1413 -0.7709 0.0781 +68170TIP3 H116117 9.435 3.041 12.754 1.3290 -0.1898 1.0831 +68170TIP3 H216118 9.407 3.111 12.623 -1.1048 -1.2691 0.9765 +68171TIP3 OH216119 8.372 11.512 12.883 -0.3439 -1.0181 0.4880 +68171TIP3 H116120 8.452 11.468 12.911 0.0379 0.5421 1.9801 +68171TIP3 H216121 8.323 11.528 12.964 -0.4864 1.1851 0.0376 +68172TIP3 OH216122 0.782 2.686 9.312 0.3964 -0.0161 0.3519 +68172TIP3 H116123 0.818 2.675 9.400 1.5128 -1.1081 -0.2165 +68172TIP3 H216124 0.709 2.748 9.323 1.2223 0.7356 1.8568 +68173TIP3 OH216125 9.774 7.117 14.588 0.3490 0.4334 0.2275 +68173TIP3 H116126 9.830 7.042 14.567 -0.0619 -0.3440 1.7892 +68173TIP3 H216127 9.709 7.118 14.518 1.4900 0.5424 -0.8800 +68174TIP3 OH216128 2.469 1.633 11.048 0.1065 -0.1003 0.1213 +68174TIP3 H116129 2.550 1.632 10.997 -0.1117 0.7469 -0.2564 +68174TIP3 H216130 2.402 1.663 10.987 -0.2869 0.2745 0.7223 +68175TIP3 OH216131 1.403 6.071 9.666 -0.4124 -0.0557 0.1845 +68175TIP3 H116132 1.362 6.007 9.724 -3.4424 1.1328 -0.4281 +68175TIP3 H216133 1.463 6.020 9.612 -1.3713 -2.0508 0.9087 +68176TIP3 OH216134 10.907 9.100 9.167 0.3058 0.5498 -0.1263 +68176TIP3 H116135 10.979 9.061 9.216 -0.3708 -0.5479 0.0250 +68176TIP3 H216136 10.842 9.122 9.233 0.3686 1.2632 -0.2940 +68177TIP3 OH216137 8.102 0.596 11.789 0.8136 0.3940 0.2022 +68177TIP3 H116138 8.094 0.573 11.697 0.1129 1.4983 -0.0382 +68177TIP3 H216139 8.195 0.617 11.801 1.3585 -1.7766 0.2913 +68178TIP3 OH216140 9.901 8.590 10.986 -0.6951 -0.0288 0.4425 +68178TIP3 H116141 9.859 8.513 10.947 -1.3356 0.2120 0.6486 +68178TIP3 H216142 9.995 8.576 10.971 -0.9325 0.9833 -2.9563 +68179TIP3 OH216143 6.145 4.686 12.311 0.0304 -0.3440 0.4371 +68179TIP3 H116144 6.118 4.624 12.243 -0.8196 -0.3276 0.7480 +68179TIP3 H216145 6.071 4.689 12.371 0.9063 -0.6181 1.5602 +68180TIP3 OH216146 7.742 1.626 11.908 0.5510 -0.2851 -0.3658 +68180TIP3 H116147 7.761 1.666 11.823 -1.3804 0.2736 -0.5913 +68180TIP3 H216148 7.792 1.544 11.908 2.1495 0.6546 -1.1814 +68181TIP3 OH216149 5.089 9.168 13.353 0.6657 0.4380 0.3115 +68181TIP3 H116150 4.999 9.146 13.379 0.5114 -0.3844 -0.8444 +68181TIP3 H216151 5.085 9.260 13.330 -0.0578 0.2427 -0.3968 +68182TIP3 OH216152 1.788 7.760 11.197 0.5425 -0.4627 0.3603 +68182TIP3 H116153 1.881 7.749 11.175 1.0186 2.3997 0.5341 +68182TIP3 H216154 1.755 7.819 11.130 -0.8918 -0.5603 0.9497 +68183TIP3 OH216155 5.238 8.477 9.314 0.2719 0.2538 0.3098 +68183TIP3 H116156 5.295 8.525 9.374 0.5116 0.8271 -0.3547 +68183TIP3 H216157 5.273 8.498 9.227 0.2579 -0.9789 -0.0132 +68184TIP3 OH216158 3.817 8.837 11.713 0.1280 -0.4642 -0.4151 +68184TIP3 H116159 3.722 8.851 11.712 -0.0774 -1.7620 -0.6677 +68184TIP3 H216160 3.839 8.835 11.806 0.1500 1.1954 -0.3497 +68185TIP3 OH216161 2.371 6.932 10.804 0.2919 -0.2244 0.4918 +68185TIP3 H116162 2.283 6.939 10.767 1.0559 -1.2357 -1.7127 +68185TIP3 H216163 2.395 7.022 10.827 -0.1442 0.5606 -1.8733 +68186TIP3 OH216164 10.259 5.732 11.572 -0.4878 0.4527 0.4808 +68186TIP3 H116165 10.342 5.685 11.562 -0.7510 0.1325 -0.2865 +68186TIP3 H216166 10.215 5.687 11.644 -1.6993 -2.0182 -1.6213 +68187TIP3 OH216167 9.024 7.617 11.886 -0.2181 -0.0226 0.2165 +68187TIP3 H116168 9.051 7.698 11.929 0.7289 -0.6599 0.8480 +68187TIP3 H216169 8.988 7.646 11.802 3.0989 0.9047 -1.0629 +68188TIP3 OH216170 3.759 11.528 9.350 0.4151 -0.0153 -0.1207 +68188TIP3 H116171 3.760 11.616 9.388 2.7601 -0.0446 0.0618 +68188TIP3 H216172 3.802 11.539 9.265 -1.2765 -0.6335 -1.1064 +68189TIP3 OH216173 0.466 6.095 10.772 0.4884 -0.4227 0.8372 +68189TIP3 H116174 0.493 6.090 10.863 -0.7670 -0.2322 1.2370 +68189TIP3 H216175 0.448 6.004 10.747 0.0670 -0.3924 1.0255 +68190TIP3 OH216176 1.673 4.482 8.342 -0.7631 -0.5131 -0.0735 +68190TIP3 H116177 1.712 4.521 8.264 0.0087 1.5867 1.2551 +68190TIP3 H216178 1.579 4.483 8.325 -0.6266 0.2460 -0.8433 +68191TIP3 OH216179 5.482 0.649 15.331 -0.2409 0.2434 -0.6060 +68191TIP3 H116180 5.405 0.688 15.290 -1.4850 -1.2091 0.2134 +68191TIP3 H216181 5.446 0.600 15.406 1.6200 0.4841 0.5014 +68192TIP3 OH216182 9.731 5.284 11.523 -0.7244 -0.3566 0.5797 +68192TIP3 H116183 9.737 5.207 11.466 -1.4914 0.6104 -0.8742 +68192TIP3 H216184 9.822 5.309 11.539 -0.4720 -1.3959 0.8503 +68193TIP3 OH216185 9.618 4.354 11.846 0.2635 0.1794 -0.5221 +68193TIP3 H116186 9.668 4.309 11.914 2.3782 0.8160 -1.5854 +68193TIP3 H216187 9.549 4.291 11.822 -0.2346 -0.2473 1.7993 +68194TIP3 OH216188 9.516 10.910 11.361 -0.2588 -0.0103 -0.8435 +68194TIP3 H116189 9.610 10.910 11.338 -0.0345 0.2594 0.0499 +68194TIP3 H216190 9.487 10.999 11.341 0.0930 0.4234 0.4943 +68195TIP3 OH216191 3.207 7.118 13.985 -0.3306 -0.5657 0.2019 +68195TIP3 H116192 3.158 7.176 13.927 -0.9419 -0.1035 1.1566 +68195TIP3 H216193 3.295 7.155 13.988 0.0362 -1.2576 -1.3309 +68196TIP3 OH216194 2.531 6.732 11.982 0.0845 -0.0537 0.8637 +68196TIP3 H116195 2.477 6.747 12.060 -0.1993 -0.0646 0.6712 +68196TIP3 H216196 2.503 6.647 11.950 1.8116 -1.1224 2.0461 +68197TIP3 OH216197 0.542 11.071 13.688 0.8136 0.2464 -0.0850 +68197TIP3 H116198 0.572 11.074 13.779 -0.4576 0.3082 0.3624 +68197TIP3 H216199 0.448 11.089 13.694 0.4454 -1.1130 -1.2721 +68198TIP3 OH216200 2.191 9.949 9.487 0.0723 -0.0500 0.0333 +68198TIP3 H116201 2.200 9.904 9.571 0.1319 0.0075 0.0589 +68198TIP3 H216202 2.278 9.943 9.447 -0.1411 -0.6959 -0.3436 +68199TIP3 OH216203 9.759 5.661 13.335 -0.2194 0.2636 0.0292 +68199TIP3 H116204 9.673 5.675 13.374 -0.8708 1.4752 -1.6990 +68199TIP3 H216205 9.820 5.667 13.408 -1.4915 0.8801 1.0822 +68200TIP3 OH216206 3.226 8.192 15.045 0.7737 -0.2305 0.8934 +68200TIP3 H116207 3.163 8.183 15.117 0.1118 2.1253 0.7043 +68200TIP3 H216208 3.280 8.113 15.050 -0.5190 -1.0748 2.7137 +68201TIP3 OH216209 6.603 0.073 18.021 0.3559 -0.8952 -0.1714 +68201TIP3 H116210 6.564 0.004 18.075 0.0595 -0.2262 0.5033 +68201TIP3 H216211 6.570 0.154 18.060 0.0113 -0.3949 -1.4713 +68202TIP3 OH216212 6.856 9.855 9.024 -0.0869 -0.1677 -0.2375 +68202TIP3 H116213 6.906 9.818 9.097 0.5660 -1.5996 -1.3822 +68202TIP3 H216214 6.796 9.785 8.998 -1.4072 0.8744 -0.1084 +68203TIP3 OH216215 7.804 6.855 8.625 -0.0122 0.8198 0.4461 +68203TIP3 H116216 7.826 6.940 8.663 -0.7137 0.8811 0.7199 +68203TIP3 H216217 7.717 6.867 8.587 0.9323 0.9831 -1.8865 +68204TIP3 OH216218 9.750 8.536 10.215 -0.2636 0.5386 -0.2695 +68204TIP3 H116219 9.760 8.589 10.294 1.2441 -0.0971 0.0027 +68204TIP3 H216220 9.795 8.586 10.147 -1.3519 0.9692 -0.7041 +68205TIP3 OH216221 0.912 1.227 15.016 -0.5369 -0.0612 0.4557 +68205TIP3 H116222 1.006 1.236 15.032 -0.2398 1.2443 -1.7035 +68205TIP3 H216223 0.898 1.132 15.013 0.4996 -0.2909 1.7323 +68206TIP3 OH216224 6.189 11.617 17.318 -0.6145 0.2820 -0.0387 +68206TIP3 H116225 6.142 11.536 17.339 -0.4322 0.0410 -0.5512 +68206TIP3 H216226 6.209 11.655 17.404 0.7182 -1.0383 0.2686 +68207TIP3 OH216227 5.903 10.325 7.169 0.3799 -0.4119 0.9485 +68207TIP3 H116228 5.874 10.373 7.247 1.3046 -0.8221 1.5702 +68207TIP3 H216229 5.990 10.362 7.150 -0.5950 1.0014 -1.0324 +68208TIP3 OH216230 5.207 6.015 8.403 0.0142 0.3941 -0.2871 +68208TIP3 H116231 5.272 5.957 8.443 -1.4334 -1.0531 0.0180 +68208TIP3 H216232 5.217 5.999 8.309 -0.4516 -0.4404 -0.1999 +68209TIP3 OH216233 9.418 9.140 14.559 -0.2105 -0.6366 0.1683 +68209TIP3 H116234 9.477 9.195 14.508 -1.5788 -1.9380 -3.0314 +68209TIP3 H216235 9.420 9.055 14.516 -3.3183 -1.1401 0.7539 +68210TIP3 OH216236 4.125 1.739 14.332 -0.8800 -0.1556 -0.2780 +68210TIP3 H116237 4.051 1.796 14.349 0.1260 0.9152 0.6926 +68210TIP3 H216238 4.179 1.787 14.270 -0.9623 -0.9171 -0.9653 +68211TIP3 OH216239 8.456 5.878 9.687 0.2749 -0.0573 -0.6647 +68211TIP3 H116240 8.459 5.815 9.759 -1.5953 -0.9082 -1.2751 +68211TIP3 H216241 8.534 5.932 9.700 0.3987 -0.6568 1.5376 +68212TIP3 OH216242 7.134 11.468 13.114 0.3631 -0.2203 0.3969 +68212TIP3 H116243 7.151 11.546 13.167 0.9180 0.0400 -0.1553 +68212TIP3 H216244 7.049 11.485 13.073 0.7239 0.3318 -0.1343 +68213TIP3 OH216245 3.348 10.942 14.444 0.9255 0.1700 0.2681 +68213TIP3 H116246 3.316 10.982 14.525 -0.5206 2.1184 -1.1485 +68213TIP3 H216247 3.442 10.963 14.442 0.8278 0.7397 1.1032 +68214TIP3 OH216248 8.171 7.021 10.960 -0.4906 -0.3785 0.1091 +68214TIP3 H116249 8.116 7.073 11.018 -1.7436 -1.5200 0.0102 +68214TIP3 H216250 8.123 6.938 10.950 0.5530 -0.8651 -1.1505 +68215TIP3 OH216251 8.546 6.170 11.058 0.1847 0.4800 0.1599 +68215TIP3 H116252 8.614 6.227 11.095 0.2108 0.7850 -0.3379 +68215TIP3 H216253 8.474 6.230 11.036 0.1256 0.2941 -0.1689 +68216TIP3 OH216254 1.488 3.716 13.780 -0.0302 -0.0078 0.3163 +68216TIP3 H116255 1.464 3.694 13.870 1.6575 -0.3872 0.7169 +68216TIP3 H216256 1.461 3.640 13.728 1.8605 -1.2637 1.0403 +68217TIP3 OH216257 2.504 7.426 14.049 -0.1705 0.2479 0.3208 +68217TIP3 H116258 2.513 7.508 14.001 0.0471 0.7965 1.2860 +68217TIP3 H216259 2.412 7.402 14.038 0.4173 -1.0709 -2.6368 +68218TIP3 OH216260 10.955 8.418 8.403 -0.0067 0.0318 0.0186 +68218TIP3 H116261 10.914 8.332 8.415 0.4519 -0.3284 -0.8825 +68218TIP3 H216262 10.942 8.463 8.487 -2.3219 -0.0235 -0.2330 +68219TIP3 OH216263 7.068 4.715 12.251 0.5000 0.0805 0.3399 +68219TIP3 H116264 7.000 4.744 12.312 -0.0267 1.0619 -0.6887 +68219TIP3 H216265 7.058 4.619 12.249 -1.1532 0.2354 -0.1213 +68220TIP3 OH216266 6.616 5.769 15.992 -0.3086 -0.0247 -0.2113 +68220TIP3 H116267 6.522 5.788 15.991 -0.3225 0.0734 1.0071 +68220TIP3 H216268 6.631 5.728 16.077 0.6158 -0.8205 -0.7339 +68221TIP3 OH216269 5.786 5.064 13.416 -0.2640 0.0927 0.0731 +68221TIP3 H116270 5.835 5.137 13.454 -0.6980 0.9389 -0.9509 +68221TIP3 H216271 5.778 5.086 13.323 -2.9755 0.2063 0.2796 +68222TIP3 OH216272 9.876 3.220 12.808 0.0666 0.6971 -0.1073 +68222TIP3 H116273 9.941 3.237 12.739 1.3680 -0.6323 0.7370 +68222TIP3 H216274 9.805 3.176 12.762 0.4499 0.7706 -0.7904 +68223TIP3 OH216275 0.823 8.864 15.249 -0.0087 -0.2353 0.5827 +68223TIP3 H116276 0.846 8.870 15.342 -1.1616 1.1725 0.8043 +68223TIP3 H216277 0.745 8.809 15.247 -1.4289 1.6982 0.7486 +68224TIP3 OH216278 5.202 0.699 11.610 0.0506 -0.4203 -0.3062 +68224TIP3 H116279 5.249 0.779 11.586 -1.5426 0.8076 0.4952 +68224TIP3 H216280 5.161 0.670 11.528 -1.4584 1.0587 -0.1144 +68225TIP3 OH216281 6.683 7.488 8.118 0.4715 -0.1924 -0.3548 +68225TIP3 H116282 6.772 7.469 8.087 0.9083 0.7959 0.2336 +68225TIP3 H216283 6.665 7.576 8.084 -0.1122 -0.2134 -0.0940 +68226TIP3 OH216284 6.312 6.463 12.526 0.0667 -0.1270 -0.5757 +68226TIP3 H116285 6.321 6.540 12.470 -1.1991 1.1053 0.8158 +68226TIP3 H216286 6.259 6.402 12.474 0.3420 0.2930 -1.3660 +68227TIP3 OH216287 4.300 1.435 14.911 -0.2729 -0.4253 0.5889 +68227TIP3 H116288 4.305 1.365 14.846 -0.3738 -0.7584 0.9351 +68227TIP3 H216289 4.269 1.391 14.991 0.5165 -0.1585 1.0509 +68228TIP3 OH216290 2.926 1.684 13.581 -0.6401 0.2017 -0.2572 +68228TIP3 H116291 2.898 1.650 13.667 0.8332 -0.5845 -0.0602 +68228TIP3 H216292 2.944 1.776 13.597 -0.5034 0.0928 0.2480 +68229TIP3 OH216293 1.826 10.432 15.175 -0.1468 0.8387 -0.0857 +68229TIP3 H116294 1.799 10.451 15.086 -1.1033 2.3507 0.4838 +68229TIP3 H216295 1.921 10.423 15.171 -0.1252 1.4710 -1.1546 +68230TIP3 OH216296 3.365 6.459 11.704 -0.2777 0.1414 -0.3368 +68230TIP3 H116297 3.424 6.426 11.772 1.1971 0.9627 -1.1746 +68230TIP3 H216298 3.379 6.401 11.629 -2.3244 -1.1248 0.1484 +68231TIP3 OH216299 3.137 1.548 11.567 -0.2918 0.1848 -0.3339 +68231TIP3 H116300 3.217 1.556 11.515 0.6764 -2.2170 0.6075 +68231TIP3 H216301 3.131 1.454 11.587 -2.6406 0.4849 0.7462 +68232TIP3 OH216302 0.963 3.179 13.184 -0.0728 0.3005 -0.1922 +68232TIP3 H116303 0.892 3.236 13.157 0.1300 -0.1818 -1.8671 +68232TIP3 H216304 0.937 3.148 13.271 -1.4972 0.7867 -0.4146 +68233TIP3 OH216305 8.200 5.276 13.897 -0.4248 -0.3847 -0.2125 +68233TIP3 H116306 8.107 5.254 13.903 -0.6222 0.2749 -0.7756 +68233TIP3 H216307 8.210 5.354 13.951 0.3494 -1.9528 2.0723 +68234TIP3 OH216308 0.752 4.886 11.102 -0.0182 -0.3461 -0.3362 +68234TIP3 H116309 0.752 4.951 11.032 0.3688 0.4991 0.4319 +68234TIP3 H216310 0.838 4.843 11.094 -0.0607 -0.4007 -0.5104 +68235TIP3 OH216311 6.183 9.092 11.380 -0.3073 0.1109 0.3663 +68235TIP3 H116312 6.117 9.161 11.393 -0.7903 -0.2471 -0.1287 +68235TIP3 H216313 6.132 9.013 11.363 0.2088 0.2441 -2.2903 +68236TIP3 OH216314 0.418 7.069 12.434 -0.2406 0.2784 -0.2253 +68236TIP3 H116315 0.511 7.051 12.421 -0.1664 -0.1095 0.7494 +68236TIP3 H216316 0.374 6.996 12.390 -0.1292 0.8477 -1.3326 +68237TIP3 OH216317 0.534 2.190 13.018 -0.0378 -0.2490 0.8783 +68237TIP3 H116318 0.586 2.143 12.953 -0.2799 0.5855 0.0515 +68237TIP3 H216319 0.501 2.266 12.970 2.4972 2.2774 2.7732 +68238TIP3 OH216320 4.681 2.059 12.472 -0.0107 0.4211 0.6487 +68238TIP3 H116321 4.734 2.001 12.418 0.6573 2.3069 -0.8127 +68238TIP3 H216322 4.598 2.013 12.482 0.2905 -0.5414 -0.9499 +68239TIP3 OH216323 1.803 6.466 10.778 0.2906 -0.5304 -0.4443 +68239TIP3 H116324 1.765 6.485 10.692 -1.2445 2.4183 0.7550 +68239TIP3 H216325 1.888 6.427 10.758 -0.3527 -0.6991 -3.2868 +68240TIP3 OH216326 0.321 6.518 12.245 0.0751 0.3351 0.0116 +68240TIP3 H116327 0.314 6.474 12.330 -0.6995 -0.0644 -0.2504 +68240TIP3 H216328 0.358 6.451 12.187 0.7599 0.6587 0.0663 +68241TIP3 OH216329 7.190 1.785 12.772 -0.5893 0.2989 0.1931 +68241TIP3 H116330 7.269 1.736 12.795 -0.9707 -0.1877 0.4895 +68241TIP3 H216331 7.175 1.766 12.679 -1.4248 -1.1588 0.5999 +68242TIP3 OH216332 11.219 6.143 12.699 -0.4153 -0.4389 0.1375 +68242TIP3 H116333 11.136 6.097 12.714 0.8274 -2.9319 -0.0990 +68242TIP3 H216334 11.270 6.124 12.778 0.9445 -1.4450 -0.9361 +68243TIP3 OH216335 7.752 8.121 12.281 -0.2839 -0.0857 0.3527 +68243TIP3 H116336 7.662 8.139 12.255 -0.8877 -0.9693 1.7387 +68243TIP3 H216337 7.751 8.124 12.377 1.1045 -0.3740 0.4002 +68244TIP3 OH216338 2.630 5.476 15.166 -0.0011 -0.6123 -0.5595 +68244TIP3 H116339 2.617 5.475 15.261 -1.8867 1.1428 -0.7333 +68244TIP3 H216340 2.723 5.496 15.156 -0.0055 0.3460 0.9468 +68245TIP3 OH216341 5.600 4.263 13.257 0.6348 -0.0099 -0.0250 +68245TIP3 H116342 5.607 4.277 13.163 -2.3256 -1.9127 -0.6695 +68245TIP3 H216343 5.621 4.170 13.269 -0.5827 -0.1974 0.9078 +68246TIP3 OH216344 6.856 0.569 14.824 -0.3078 -0.2338 0.1969 +68246TIP3 H116345 6.818 0.497 14.875 -0.0332 -0.7907 -0.3742 +68246TIP3 H216346 6.824 0.648 14.868 -0.6447 -0.6964 0.8127 +68247TIP3 OH216347 7.854 0.245 9.765 0.3494 -0.2582 -0.3599 +68247TIP3 H116348 7.949 0.251 9.781 -0.0819 -0.9319 3.3200 +68247TIP3 H216349 7.820 0.328 9.798 -0.3895 0.0635 -1.8454 +68248TIP3 OH216350 7.340 10.027 15.191 0.2621 -0.7769 -0.1586 +68248TIP3 H116351 7.274 10.089 15.223 -1.7507 -1.9366 -1.8156 +68248TIP3 H216352 7.300 9.941 15.201 0.6180 -1.3910 -3.1014 +68249TIP3 OH216353 7.163 8.917 15.597 -0.3469 -0.7653 0.8511 +68249TIP3 H116354 7.082 8.915 15.546 -0.8973 -0.8793 1.7005 +68249TIP3 H216355 7.229 8.880 15.539 -0.7819 -0.1283 -0.0605 +68250TIP3 OH216356 3.817 6.528 10.595 -0.0059 -0.1049 -0.3316 +68250TIP3 H116357 3.807 6.441 10.633 -0.6991 0.0162 -0.2145 +68250TIP3 H216358 3.756 6.583 10.645 0.3194 0.4145 -0.5005 +68251TIP3 OH216359 3.173 1.904 15.369 0.1418 -0.2100 -0.1470 +68251TIP3 H116360 3.176 1.817 15.331 0.2137 -0.0458 -0.5183 +68251TIP3 H216361 3.258 1.943 15.347 -0.3894 0.4290 -1.1074 +68252TIP3 OH216362 2.728 8.279 14.567 0.7521 -0.0120 -0.1602 +68252TIP3 H116363 2.727 8.292 14.662 1.4837 1.0268 -0.2787 +68252TIP3 H216364 2.690 8.359 14.532 0.1673 -0.5366 -0.7445 +68253TIP3 OH216365 5.583 8.026 15.724 0.1929 0.0039 -0.1352 +68253TIP3 H116366 5.559 8.104 15.772 2.9483 0.8240 0.0777 +68253TIP3 H216367 5.645 8.056 15.657 -0.3031 -1.7105 -1.4649 +68254TIP3 OH216368 9.068 4.838 13.765 -0.4312 0.4019 0.3040 +68254TIP3 H116369 9.088 4.745 13.772 -0.9536 0.2319 -0.3023 +68254TIP3 H216370 8.976 4.840 13.738 -0.1903 1.0671 -0.5300 +68255TIP3 OH216371 5.767 3.111 12.354 -0.5411 0.2763 -0.6405 +68255TIP3 H116372 5.814 3.132 12.435 -1.6382 2.5290 -0.5079 +68255TIP3 H216373 5.776 3.189 12.300 -1.6409 -0.3612 -1.8144 +68256TIP3 OH216374 4.499 2.439 14.286 0.2487 -0.6143 -0.5074 +68256TIP3 H116375 4.536 2.471 14.203 -2.4818 -0.5776 -1.8258 +68256TIP3 H216376 4.460 2.355 14.264 -1.8517 0.0774 0.2964 +68257TIP3 OH216377 6.576 6.642 14.981 0.2637 0.3258 0.3171 +68257TIP3 H116378 6.487 6.615 15.000 -0.0812 1.5884 0.5805 +68257TIP3 H216379 6.591 6.717 15.038 0.7921 1.3667 -1.1276 +68258TIP3 OH216380 9.186 11.614 10.111 -0.1753 0.6979 -0.1799 +68258TIP3 H116381 9.132 11.535 10.113 0.2019 0.3711 -1.8108 +68258TIP3 H216382 9.125 11.685 10.134 -1.2827 0.3103 -1.7433 +68259TIP3 OH216383 0.342 1.919 11.223 -0.4970 -0.7258 -0.2543 +68259TIP3 H116384 0.257 1.888 11.193 -0.4221 0.0313 -1.2683 +68259TIP3 H216385 0.378 1.844 11.272 0.0176 -2.6382 -3.2868 +68260TIP3 OH216386 1.430 4.784 9.896 0.0649 0.2172 0.0060 +68260TIP3 H116387 1.429 4.838 9.975 -0.2189 -1.6342 1.3447 +68260TIP3 H216388 1.510 4.731 9.905 -0.7038 -1.0238 -0.1723 +68261TIP3 OH216389 8.286 0.368 14.948 -0.5538 0.1223 -0.5310 +68261TIP3 H116390 8.287 0.438 14.883 -0.6618 -0.7921 -1.5657 +68261TIP3 H216391 8.193 0.350 14.962 -0.5265 -0.2304 -0.7662 +68262TIP3 OH216392 11.446 9.630 8.368 -0.0188 -0.0158 -0.0409 +68262TIP3 H116393 11.378 9.693 8.393 -0.4791 -0.6696 0.3917 +68262TIP3 H216394 11.522 9.684 8.346 0.5251 0.6473 3.0287 +68263TIP3 OH216395 6.532 11.002 15.369 0.5519 0.2402 -0.4542 +68263TIP3 H116396 6.506 11.093 15.356 -0.3633 -0.0669 -0.8704 +68263TIP3 H216397 6.600 11.006 15.437 2.4501 1.4838 -2.3085 +68264TIP3 OH216398 4.967 7.397 10.276 0.1949 -0.0715 0.1883 +68264TIP3 H116399 4.987 7.470 10.335 -0.0673 -0.7935 1.2025 +68264TIP3 H216400 5.051 7.352 10.265 -0.4712 -2.4862 3.5990 +68265TIP3 OH216401 9.723 8.020 9.975 -0.0799 -0.4033 0.1230 +68265TIP3 H116402 9.709 7.980 10.061 0.2673 -0.8003 -0.0019 +68265TIP3 H216403 9.781 8.095 9.993 -0.7773 0.0935 0.3637 +68266TIP3 OH216404 2.122 10.393 15.160 0.0141 -0.2264 -0.2375 +68266TIP3 H116405 2.160 10.416 15.075 -0.6862 -0.8922 -0.7429 +68266TIP3 H216406 2.159 10.307 15.180 -0.6645 -0.5497 -0.3791 +68267TIP3 OH216407 10.065 9.367 15.832 0.1949 -0.2002 -0.2179 +68267TIP3 H116408 10.104 9.409 15.908 1.3130 0.1285 -0.9486 +68267TIP3 H216409 10.095 9.276 15.837 2.4367 0.3804 -1.5896 +68268TIP3 OH216410 9.806 2.372 8.161 -0.0999 -0.1952 0.2260 +68268TIP3 H116411 9.829 2.457 8.123 1.5044 -0.3423 0.8115 +68268TIP3 H216412 9.799 2.389 8.255 0.2613 -0.7269 0.3456 +68269TIP3 OH216413 8.015 7.199 11.095 -0.2011 -0.5962 0.0856 +68269TIP3 H116414 7.926 7.235 11.098 0.6186 1.7960 -1.5195 +68269TIP3 H216415 8.071 7.271 11.124 1.4128 -1.1003 -1.6254 +68270TIP3 OH216416 10.845 8.979 9.848 0.1578 0.3761 -0.1580 +68270TIP3 H116417 10.831 8.916 9.777 0.1456 -0.5434 0.6468 +68270TIP3 H216418 10.842 8.926 9.928 -0.0714 1.4347 0.5452 +68271TIP3 OH216419 2.586 9.235 14.021 -0.4202 0.3779 -0.2561 +68271TIP3 H116420 2.570 9.202 14.109 0.6002 2.4336 0.7734 +68271TIP3 H216421 2.660 9.183 13.989 -0.2658 0.1613 0.4335 +68272TIP3 OH216422 3.942 8.332 14.980 -0.8556 0.4040 -0.4199 +68272TIP3 H116423 3.980 8.378 14.905 -1.0871 -1.5034 -1.7883 +68272TIP3 H216424 4.012 8.329 15.044 0.3796 -0.4738 -1.7469 +68273TIP3 OH216425 6.712 7.559 10.621 0.5815 0.4322 0.5824 +68273TIP3 H116426 6.705 7.502 10.698 1.0525 1.2893 1.2803 +68273TIP3 H216427 6.800 7.544 10.587 1.0083 1.3091 1.2499 +68274TIP3 OH216428 11.296 9.377 8.468 -0.5321 0.1388 0.1357 +68274TIP3 H116429 11.357 9.450 8.467 -1.5195 0.9804 0.1680 +68274TIP3 H216430 11.326 9.320 8.398 0.0681 0.7232 -0.0913 +68275TIP3 OH216431 9.190 10.020 16.214 -1.0200 -0.3920 0.3942 +68275TIP3 H116432 9.156 10.001 16.126 0.0202 0.3133 -0.1873 +68275TIP3 H216433 9.136 9.967 16.272 -1.8013 -0.8028 -0.6578 +68276TIP3 OH216434 0.874 5.026 10.803 -0.4032 0.2588 0.2781 +68276TIP3 H116435 0.886 5.047 10.711 0.1583 1.7436 0.6648 +68276TIP3 H216436 0.821 5.098 10.838 -2.5483 -1.3948 0.6729 +68277TIP3 OH216437 9.440 5.347 14.817 -0.0974 -0.2280 -0.0649 +68277TIP3 H116438 9.523 5.320 14.856 0.1389 -0.5979 -0.7949 +68277TIP3 H216439 9.418 5.276 14.757 -0.6722 0.1150 -0.2614 +68278TIP3 OH216440 9.216 2.761 12.477 0.0370 -0.5639 -0.1536 +68278TIP3 H116441 9.162 2.712 12.539 -0.8270 0.3170 -0.1682 +68278TIP3 H216442 9.244 2.839 12.526 0.3376 -0.4449 -0.5069 +68279TIP3 OH216443 5.176 3.502 14.408 -0.0033 0.6836 0.4890 +68279TIP3 H116444 5.255 3.476 14.360 -0.6918 -0.9006 0.1286 +68279TIP3 H216445 5.180 3.451 14.489 -0.9776 0.0447 0.1560 +68280TIP3 OH216446 7.223 10.366 11.696 -0.4117 0.0729 0.4477 +68280TIP3 H116447 7.293 10.399 11.641 -0.5041 -1.4588 -0.6710 +68280TIP3 H216448 7.142 10.389 11.650 -0.5391 -0.2267 0.5140 +68281TIP3 OH216449 10.217 1.448 10.604 0.1066 0.0731 -0.0927 +68281TIP3 H116450 10.162 1.489 10.671 0.1084 -0.3207 0.1515 +68281TIP3 H216451 10.271 1.520 10.571 1.4664 -0.0694 1.6734 +68282TIP3 OH216452 11.270 10.830 8.939 -0.4435 0.2919 -0.1383 +68282TIP3 H116453 11.331 10.759 8.957 -0.8827 -0.3878 -1.2336 +68282TIP3 H216454 11.267 10.881 9.020 1.9989 0.6948 -0.2222 +68283TIP3 OH216455 7.322 2.531 15.315 0.4318 -0.2544 -0.2163 +68283TIP3 H116456 7.322 2.491 15.402 0.7303 1.4707 0.6255 +68283TIP3 H216457 7.397 2.492 15.271 -0.5016 -2.1450 -0.2249 +68284TIP3 OH216458 6.229 2.342 14.478 0.1579 -0.1875 0.5509 +68284TIP3 H116459 6.311 2.390 14.489 -0.0869 0.2048 0.7028 +68284TIP3 H216460 6.193 2.336 14.566 -0.2981 0.2242 0.3975 +68285TIP3 OH216461 4.506 3.599 12.867 -0.1984 0.3181 -0.3593 +68285TIP3 H116462 4.468 3.522 12.910 1.1012 1.1542 2.5737 +68285TIP3 H216463 4.431 3.652 12.842 -1.1393 0.3316 2.1131 +68286TIP3 OH216464 1.973 9.392 12.364 0.0144 -0.0879 -0.6472 +68286TIP3 H116465 1.914 9.405 12.291 0.4899 2.1517 -0.7220 +68286TIP3 H216466 2.061 9.400 12.326 0.2939 -0.3529 -0.0767 +68287TIP3 OH216467 6.025 7.949 12.001 0.7871 0.9319 -0.4053 +68287TIP3 H116468 5.947 7.905 11.969 1.6933 -1.2562 0.1938 +68287TIP3 H216469 6.084 7.952 11.926 1.3782 -0.5351 -0.0380 +68288TIP3 OH216470 10.250 5.477 12.267 -0.0067 0.0478 0.7328 +68288TIP3 H116471 10.228 5.533 12.193 3.4425 -0.7653 -1.1259 +68288TIP3 H216472 10.293 5.535 12.329 -3.4814 0.8696 2.6318 +68289TIP3 OH216473 6.781 5.756 11.144 0.8677 -0.1212 0.2373 +68289TIP3 H116474 6.868 5.763 11.184 0.5446 1.7289 0.7100 +68289TIP3 H216475 6.729 5.709 11.210 0.5081 2.3428 1.8669 +68290TIP3 OH216476 6.516 6.335 16.146 -0.0051 -0.1071 0.0303 +68290TIP3 H116477 6.451 6.333 16.075 0.0629 1.3192 -0.1182 +68290TIP3 H216478 6.479 6.396 16.210 1.0479 0.5388 0.0536 +68291TIP3 OH216479 3.455 0.773 12.186 -0.0122 -0.7727 -0.4095 +68291TIP3 H116480 3.370 0.732 12.175 -0.5345 0.6215 -2.0902 +68291TIP3 H216481 3.496 0.765 12.099 0.6811 0.4393 -0.2103 +68292TIP3 OH216482 2.302 0.796 8.577 -0.2885 -0.2326 0.6142 +68292TIP3 H116483 2.286 0.719 8.522 1.3474 -0.6828 0.7107 +68292TIP3 H216484 2.235 0.792 8.645 -1.8572 -0.1011 -0.8797 +68293TIP3 OH216485 9.563 10.346 13.066 0.1376 0.5067 -0.1654 +68293TIP3 H116486 9.637 10.396 13.032 1.3129 -1.6071 -0.9280 +68293TIP3 H216487 9.603 10.282 13.126 -1.1007 -0.3981 -0.2532 +68294TIP3 OH216488 6.559 5.886 15.510 -0.6289 0.1633 0.3197 +68294TIP3 H116489 6.570 5.821 15.579 -1.7783 0.0440 0.4139 +68294TIP3 H216490 6.485 5.939 15.538 -0.3365 0.8989 -0.2357 +68295TIP3 OH216491 10.443 3.738 9.788 -0.1978 -0.7526 0.2113 +68295TIP3 H116492 10.383 3.668 9.817 -1.3597 0.2056 0.2239 +68295TIP3 H216493 10.393 3.819 9.802 1.2851 0.1301 0.6396 +68296TIP3 OH216494 1.320 1.897 11.847 -0.1540 0.3754 0.4363 +68296TIP3 H116495 1.237 1.881 11.802 -1.3905 -0.1066 2.7276 +68296TIP3 H216496 1.386 1.861 11.789 -1.8376 -2.1678 -0.0436 +68297TIP3 OH216497 4.448 8.661 7.190 -0.4784 -0.6192 -0.1337 +68297TIP3 H116498 4.410 8.619 7.114 0.1561 -1.7168 0.1370 +68297TIP3 H216499 4.531 8.615 7.205 -0.3391 -0.0753 0.8956 +68298TIP3 OH216500 8.911 3.519 12.068 -0.2355 0.5559 0.0715 +68298TIP3 H116501 8.919 3.497 12.161 0.0900 -0.5161 -0.1955 +68298TIP3 H216502 8.895 3.614 12.067 1.0073 0.8030 1.1583 +68299TIP3 OH216503 7.294 3.672 10.120 0.5354 0.4977 0.5751 +68299TIP3 H116504 7.344 3.645 10.197 1.2732 1.3738 0.4337 +68299TIP3 H216505 7.205 3.642 10.137 1.1215 -1.2508 0.7697 +68300TIP3 OH216506 0.366 9.189 11.480 -0.6144 -0.2940 0.4023 +68300TIP3 H116507 0.382 9.170 11.573 -0.2638 1.7000 0.7834 +68300TIP3 H216508 0.326 9.275 11.479 -1.2901 -0.5851 -1.2877 +68301TIP3 OH216509 6.750 8.585 13.767 0.0675 -0.0568 -0.2346 +68301TIP3 H116510 6.795 8.512 13.809 1.3688 0.0914 -1.3188 +68301TIP3 H216511 6.744 8.652 13.834 1.0631 -0.2592 0.0633 +68302TIP3 OH216512 7.571 6.551 14.522 -0.3556 -0.2311 -0.3760 +68302TIP3 H116513 7.633 6.480 14.539 0.1612 0.0564 -0.9699 +68302TIP3 H216514 7.604 6.592 14.442 -1.1227 0.1533 -0.5064 +68303TIP3 OH216515 11.594 8.401 14.132 -0.1895 0.4791 0.4964 +68303TIP3 H116516 11.588 8.490 14.166 -1.3972 0.3714 0.6181 +68303TIP3 H216517 11.625 8.411 14.042 1.8167 0.8522 1.1763 +68304TIP3 OH216518 0.751 4.720 9.507 0.2765 0.6721 0.0895 +68304TIP3 H116519 0.735 4.642 9.454 -2.2740 0.1707 1.4098 +68304TIP3 H216520 0.698 4.788 9.466 -1.1483 0.4642 1.4822 +68305TIP3 OH216521 11.289 7.632 11.282 0.1278 -0.0692 -0.1956 +68305TIP3 H116522 11.292 7.539 11.302 -0.6114 -0.4177 -1.5222 +68305TIP3 H216523 11.377 7.664 11.299 0.2580 -0.9020 0.7577 +68306TIP3 OH216524 6.562 11.373 10.192 0.8157 -0.3564 0.1567 +68306TIP3 H116525 6.498 11.378 10.262 -0.0055 0.4897 -0.6346 +68306TIP3 H216526 6.562 11.281 10.165 -0.6067 -0.2391 -0.3126 +68307TIP3 OH216527 10.400 1.850 14.171 0.3193 0.3557 -0.5717 +68307TIP3 H116528 10.403 1.837 14.266 -0.2657 1.0984 -0.4418 +68307TIP3 H216529 10.353 1.774 14.138 -2.4896 1.6546 0.1053 +68308TIP3 OH216530 5.489 3.780 10.466 0.3329 -0.3401 -0.3121 +68308TIP3 H116531 5.503 3.732 10.547 1.5638 0.5059 -0.0101 +68308TIP3 H216532 5.427 3.850 10.490 -0.1736 -0.7576 -0.3756 +68309TIP3 OH216533 7.826 11.026 11.868 -0.3259 0.0115 -0.2997 +68309TIP3 H116534 7.810 11.033 11.774 0.0083 2.0019 -0.2590 +68309TIP3 H216535 7.888 11.096 11.887 0.3240 -0.9390 1.2641 +68310TIP3 OH216536 10.691 9.390 14.500 0.0064 -0.0340 0.0140 +68310TIP3 H116537 10.607 9.362 14.464 0.1845 1.2120 -1.4413 +68310TIP3 H216538 10.753 9.323 14.470 -0.1681 -0.0015 -0.4260 +68311TIP3 OH216539 9.568 6.759 9.744 -0.0325 -0.8440 0.2734 +68311TIP3 H116540 9.600 6.842 9.711 -2.3633 0.1250 0.2798 +68311TIP3 H216541 9.552 6.706 9.666 0.9373 -1.1158 0.2454 +68312TIP3 OH216542 9.642 6.446 11.300 0.4507 -0.1447 0.1022 +68312TIP3 H116543 9.660 6.352 11.288 0.2561 0.0328 -1.9985 +68312TIP3 H216544 9.572 6.465 11.238 0.3503 1.3580 0.6408 +68313TIP3 OH216545 0.050 11.633 7.347 0.7754 0.1744 0.3578 +68313TIP3 H116546 0.123 11.685 7.315 0.0756 0.1429 -1.3836 +68313TIP3 H216547 0.088 11.547 7.366 1.0502 -0.1604 -1.4936 +68314TIP3 OH216548 8.422 6.833 10.275 0.0611 0.4638 -0.2892 +68314TIP3 H116549 8.421 6.738 10.286 -0.4844 0.6384 1.5268 +68314TIP3 H216550 8.378 6.848 10.191 -0.9666 -0.8285 -0.0107 +68315TIP3 OH216551 0.458 8.336 9.099 -0.1720 -0.3670 -0.0517 +68315TIP3 H116552 0.512 8.413 9.116 -1.6428 0.7936 -0.3731 +68315TIP3 H216553 0.508 8.263 9.134 0.4795 0.9534 1.9213 +68316TIP3 OH216554 3.158 9.600 9.042 0.1985 -0.3704 0.0348 +68316TIP3 H116555 3.120 9.688 9.048 -0.2526 -0.4647 -1.1535 +68316TIP3 H216556 3.206 9.601 8.959 -0.6152 -1.5455 -0.4681 +68317TIP3 OH216557 10.026 10.013 11.701 0.2085 -0.2236 0.0607 +68317TIP3 H116558 9.985 10.096 11.674 1.1125 0.3256 0.3296 +68317TIP3 H216559 9.970 9.980 11.771 -1.1262 -0.7243 -1.2000 +68318TIP3 OH216560 8.860 3.821 12.070 -0.0446 0.9278 0.3805 +68318TIP3 H116561 8.853 3.824 11.975 0.6433 1.2720 0.3347 +68318TIP3 H216562 8.858 3.912 12.098 0.7895 0.8830 0.6109 +68319TIP3 OH216563 9.010 6.808 16.048 0.2574 0.0292 0.1406 +68319TIP3 H116564 9.087 6.757 16.021 0.7330 0.8986 -0.1924 +68319TIP3 H216565 8.976 6.845 15.966 0.0122 0.3742 0.3982 +68320TIP3 OH216566 2.921 1.988 10.097 0.1166 -0.0667 0.6699 +68320TIP3 H116567 2.970 1.968 10.018 0.6817 0.2234 0.9358 +68320TIP3 H216568 2.849 1.925 10.098 1.0967 -1.2169 0.8291 +68321TIP3 OH216569 0.334 10.751 15.593 -0.2644 0.0752 0.4770 +68321TIP3 H116570 0.339 10.757 15.689 0.1710 0.0266 0.4616 +68321TIP3 H216571 0.325 10.841 15.564 -1.3609 0.0241 0.6061 +68322TIP3 OH216572 7.032 4.218 12.535 1.0559 -0.8618 0.0079 +68322TIP3 H116573 7.044 4.181 12.623 -0.1944 0.3852 0.7431 +68322TIP3 H216574 7.049 4.311 12.545 -0.0333 -0.5479 -0.8583 +68323TIP3 OH216575 8.262 11.212 10.122 -0.4208 0.2535 -0.0704 +68323TIP3 H116576 8.183 11.226 10.174 -1.0562 -1.8735 -0.3664 +68323TIP3 H216577 8.329 11.264 10.165 -1.8098 1.5900 0.5840 +68324TIP3 OH216578 1.470 3.101 10.980 -0.5599 -0.2389 -0.3790 +68324TIP3 H116579 1.446 3.085 11.071 -1.2250 1.0507 -0.3018 +68324TIP3 H216580 1.387 3.098 10.932 0.0096 -3.1323 -1.3551 +68325TIP3 OH216581 7.009 10.195 14.552 0.0661 -0.1464 -0.0469 +68325TIP3 H116582 6.962 10.156 14.478 -0.8716 -0.2112 0.5757 +68325TIP3 H216583 7.102 10.179 14.531 -0.2177 -1.0491 -0.7173 +68326TIP3 OH216584 0.067 3.027 14.506 -0.8042 -0.3601 -0.0902 +68326TIP3 H116585 0.016 3.046 14.427 -0.1375 1.1289 -0.1837 +68326TIP3 H216586 0.053 2.933 14.521 -0.3745 -0.8411 -2.3834 +68327TIP3 OH216587 1.459 3.880 14.387 -0.2875 0.6451 -0.2522 +68327TIP3 H116588 1.435 3.934 14.312 -1.7878 -0.2373 -0.4518 +68327TIP3 H216589 1.417 3.796 14.370 -0.3498 0.3063 1.3983 +68328TIP3 OH216590 8.426 1.314 8.050 -0.2057 -0.2450 0.4680 +68328TIP3 H116591 8.501 1.331 8.107 -0.3669 0.0288 0.6015 +68328TIP3 H216592 8.465 1.290 7.966 0.0485 1.1943 0.1440 +68329TIP3 OH216593 4.548 9.452 16.349 0.3120 -0.0212 -0.2915 +68329TIP3 H116594 4.581 9.541 16.354 0.9702 -0.2366 -0.7118 +68329TIP3 H216595 4.465 9.460 16.301 -0.1377 0.4833 0.5387 +68330TIP3 OH216596 10.437 5.499 14.109 0.7727 -0.6439 -0.2386 +68330TIP3 H116597 10.488 5.474 14.186 0.4349 1.6534 0.8014 +68330TIP3 H216598 10.495 5.482 14.035 1.7753 -1.1947 0.6451 +68331TIP3 OH216599 10.438 4.933 11.911 -0.3653 -0.3777 0.2132 +68331TIP3 H116600 10.504 4.995 11.880 -0.4243 0.2207 1.2162 +68331TIP3 H216601 10.488 4.865 11.956 -0.3413 -0.7395 -0.3512 +68332TIP3 OH216602 11.503 8.096 10.484 0.9384 0.2392 -0.5120 +68332TIP3 H116603 11.465 8.015 10.449 -1.6515 2.2377 -2.7939 +68332TIP3 H216604 11.577 8.115 10.427 -1.2781 1.7453 -3.1374 +68333TIP3 OH216605 8.727 5.194 13.572 0.6580 -0.0825 0.1290 +68333TIP3 H116606 8.648 5.205 13.520 0.0426 0.3885 1.1343 +68333TIP3 H216607 8.758 5.106 13.551 -0.9708 -0.8623 0.8309 +68334TIP3 OH216608 0.086 9.792 15.356 0.7103 -0.3515 -0.0763 +68334TIP3 H116609 0.145 9.792 15.431 -0.9960 0.3709 1.3439 +68334TIP3 H216610 0.090 9.702 15.322 2.9530 -0.2004 -0.3848 +68335TIP3 OH216611 0.313 9.069 9.239 0.2271 -0.1870 -0.5330 +68335TIP3 H116612 0.310 9.158 9.203 2.5991 -0.1981 -0.9416 +68335TIP3 H216613 0.226 9.054 9.275 -0.5827 1.8552 -1.5154 +68336TIP3 OH216614 0.379 1.733 11.630 -0.8658 0.5260 -0.2805 +68336TIP3 H116615 0.332 1.700 11.707 -0.7885 0.5154 -0.2371 +68336TIP3 H216616 0.341 1.820 11.615 -1.2080 0.3388 -0.5133 +68337TIP3 OH216617 0.179 5.999 13.659 -0.1594 0.5582 -0.1126 +68337TIP3 H116618 0.148 5.935 13.722 0.3549 0.5971 0.1899 +68337TIP3 H216619 0.274 6.000 13.671 0.0508 -0.1848 -1.6122 +68338TIP3 OH216620 11.195 10.916 14.220 -0.0285 0.1791 0.1009 +68338TIP3 H116621 11.261 10.847 14.212 -1.1989 -0.7935 -1.7502 +68338TIP3 H216622 11.180 10.923 14.315 1.0430 -1.1914 0.4146 +68339TIP3 OH216623 3.189 8.651 15.030 -0.1927 0.4995 -0.2534 +68339TIP3 H116624 3.184 8.561 14.997 -0.8840 0.6537 -0.6004 +68339TIP3 H216625 3.108 8.663 15.080 0.9043 0.2220 1.6880 +68340TIP3 OH216626 1.454 10.234 11.334 0.4775 0.1619 -0.0317 +68340TIP3 H116627 1.360 10.246 11.349 0.2533 -0.9198 -0.4898 +68340TIP3 H216628 1.495 10.263 11.415 -0.2539 0.5483 0.2142 +68341TIP3 OH216629 8.206 0.972 11.553 0.9889 -0.1460 -0.3863 +68341TIP3 H116630 8.226 0.885 11.520 1.3801 -0.1594 -0.1166 +68341TIP3 H216631 8.164 1.017 11.479 -1.3112 -1.2802 0.1396 +68342TIP3 OH216632 7.618 0.787 1.572 0.6309 -0.4665 -0.0039 +68342TIP3 H116633 7.650 0.733 1.645 -1.2796 -1.8648 -0.1217 +68342TIP3 H216634 7.538 0.828 1.605 0.9844 0.7444 -0.5936 +68343TIP3 OH216635 11.017 4.647 12.748 0.0875 -0.1492 -0.1033 +68343TIP3 H116636 10.965 4.583 12.797 -0.9645 0.2609 -0.6615 +68343TIP3 H216637 10.996 4.731 12.789 0.8851 -0.0518 0.1379 +68344TIP3 OH216638 3.833 1.633 12.278 0.0309 -0.1205 0.3591 +68344TIP3 H116639 3.874 1.653 12.362 -0.6080 2.3052 0.1737 +68344TIP3 H216640 3.880 1.687 12.215 -0.1353 -1.1799 -0.7026 +68345TIP3 OH216641 5.773 9.094 13.905 -0.7359 -0.0098 0.2956 +68345TIP3 H116642 5.799 9.150 13.832 -2.0620 -1.9750 -1.8117 +68345TIP3 H216643 5.809 9.008 13.884 0.4372 -0.2560 2.9596 +68346TIP3 OH216644 3.482 9.249 14.547 -0.9041 0.7039 -0.7012 +68346TIP3 H116645 3.392 9.249 14.579 -0.3666 1.3124 0.8978 +68346TIP3 H216646 3.493 9.336 14.509 -1.1251 0.4647 -1.3223 +68347TIP3 OH216647 7.684 10.282 9.480 0.3684 0.2217 0.1289 +68347TIP3 H116648 7.683 10.231 9.561 0.4266 0.0596 0.0302 +68347TIP3 H216649 7.597 10.269 9.442 0.3290 0.3264 0.1834 +68348TIP3 OH216650 3.912 3.843 13.152 -0.3906 0.1189 -0.2438 +68348TIP3 H116651 3.902 3.814 13.062 0.6176 -1.1209 0.0149 +68348TIP3 H216652 3.928 3.763 13.202 -1.8641 0.6649 1.2047 +68349TIP3 OH216653 8.402 11.183 10.974 0.4714 -0.0887 0.5605 +68349TIP3 H116654 8.470 11.240 10.938 0.4569 0.4058 1.3051 +68349TIP3 H216655 8.331 11.242 10.998 0.2952 -0.4667 0.9834 +68350TIP3 OH216656 11.250 6.063 10.115 -0.1791 0.2733 -0.3008 +68350TIP3 H116657 11.310 6.135 10.135 1.2973 -1.2393 0.9797 +68350TIP3 H216658 11.304 5.996 10.075 -1.5297 -0.1832 -1.4523 +68351TIP3 OH216659 10.562 2.196 12.461 0.1436 -0.3373 0.2584 +68351TIP3 H116660 10.630 2.155 12.408 0.7868 0.9509 0.0541 +68351TIP3 H216661 10.548 2.134 12.533 0.7321 -1.1359 -0.2900 +68352TIP3 OH216662 6.902 0.978 11.495 -0.5362 0.4407 0.4239 +68352TIP3 H116663 6.995 0.982 11.473 -0.5329 1.6670 0.5761 +68352TIP3 H216664 6.896 0.913 11.564 -0.0184 -0.7634 -0.6201 +68353TIP3 OH216665 4.318 0.009 15.791 -0.0715 -0.2793 0.7585 +68353TIP3 H116666 4.247 0.060 15.830 -0.2310 0.0826 0.0275 +68353TIP3 H216667 4.380 0.074 15.759 -0.2106 -0.5301 -0.0613 +68354TIP3 OH216668 0.393 7.373 8.814 0.2308 -0.3179 -0.2568 +68354TIP3 H116669 0.355 7.458 8.835 -0.6081 0.2414 -3.3900 +68354TIP3 H216670 0.483 7.392 8.788 0.3095 -0.5234 -0.1429 +68355TIP3 OH216671 4.278 9.658 15.970 -0.1243 0.2574 -0.3725 +68355TIP3 H116672 4.255 9.739 15.925 0.9084 0.1186 -1.1569 +68355TIP3 H216673 4.211 9.595 15.941 -0.1277 0.4650 -0.8239 +68356TIP3 OH216674 9.446 5.990 8.643 0.2855 0.3300 0.6846 +68356TIP3 H116675 9.513 5.923 8.640 0.4311 0.4739 0.6943 +68356TIP3 H216676 9.405 5.980 8.729 -1.2772 -1.2636 -0.1822 +68357TIP3 OH216677 10.310 11.166 15.867 -0.1916 0.4520 -0.2957 +68357TIP3 H116678 10.361 11.102 15.917 2.3951 1.0007 -2.0081 +68357TIP3 H216679 10.276 11.117 15.792 -0.0543 0.6176 -0.4675 +68358TIP3 OH216680 2.642 9.847 15.023 -0.0039 0.2861 -0.7374 +68358TIP3 H116681 2.596 9.809 14.948 1.5149 -0.9809 -1.0796 +68358TIP3 H216682 2.619 9.940 15.021 -0.6906 0.1080 -2.2412 +68359TIP3 OH216683 6.750 6.596 13.250 0.1630 0.0825 -0.1256 +68359TIP3 H116684 6.763 6.652 13.327 -0.0766 0.7258 -0.5436 +68359TIP3 H216685 6.820 6.622 13.190 -1.9535 2.4461 -1.7511 +68360TIP3 OH216686 0.105 6.717 11.891 0.1173 -0.4799 -0.3000 +68360TIP3 H116687 0.194 6.722 11.856 0.1315 0.5963 -0.1475 +68360TIP3 H216688 0.114 6.675 11.976 0.3730 -1.0880 -0.6228 +68361TIP3 OH216689 9.137 7.066 15.913 -0.1789 0.0421 0.0333 +68361TIP3 H116690 9.135 7.058 16.008 -0.1406 -0.2237 0.0112 +68361TIP3 H216691 9.047 7.048 15.886 -1.2237 3.8832 0.3056 +68362TIP3 OH216692 9.522 0.890 11.736 0.2086 -0.3726 0.5464 +68362TIP3 H116693 9.559 0.905 11.823 1.0642 2.3575 -0.1615 +68362TIP3 H216694 9.594 0.852 11.686 0.1338 -0.7210 0.7038 +68363TIP3 OH216695 3.769 7.244 10.673 -1.0273 -0.4574 -0.5190 +68363TIP3 H116696 3.677 7.237 10.646 -0.1862 -0.3526 -3.9700 +68363TIP3 H216697 3.794 7.154 10.694 -2.1701 -0.3087 1.7360 +68364TIP3 OH216698 2.074 5.004 13.774 -0.4934 0.0995 -0.2180 +68364TIP3 H116699 2.081 4.913 13.745 0.5231 -0.3989 1.4628 +68364TIP3 H216700 1.998 5.038 13.728 -0.9417 -1.6193 -0.8187 +68365TIP3 OH216701 3.735 4.515 9.265 -0.0313 0.2923 -0.3086 +68365TIP3 H116702 3.827 4.539 9.263 0.2893 -0.5384 1.9740 +68365TIP3 H216703 3.735 4.419 9.265 -1.0583 0.1822 -2.9340 +68366TIP3 OH216704 2.044 2.291 10.422 0.1461 0.5226 -0.2203 +68366TIP3 H116705 1.998 2.246 10.350 0.0029 0.9892 -0.4237 +68366TIP3 H216706 2.008 2.379 10.422 -0.1837 0.4002 0.7244 +68367TIP3 OH216707 7.744 9.788 14.596 0.6009 -0.5133 0.3015 +68367TIP3 H116708 7.828 9.749 14.621 1.4951 0.2462 -1.3724 +68367TIP3 H216709 7.764 9.841 14.519 -1.2805 0.3099 0.3263 +68368TIP3 OH216710 4.654 3.216 15.161 -0.1865 0.0446 0.8305 +68368TIP3 H116711 4.744 3.186 15.151 0.3772 2.1552 -1.1696 +68368TIP3 H216712 4.661 3.298 15.208 -0.6988 1.6509 -1.7150 +68369TIP3 OH216713 6.322 2.003 16.552 -0.5769 -0.1766 -0.0865 +68369TIP3 H116714 6.356 2.093 16.553 -1.0678 0.0353 2.4380 +68369TIP3 H216715 6.227 2.014 16.561 -0.6499 -0.9571 0.1272 +68370TIP3 OH216716 5.748 0.990 8.796 0.0853 -0.0103 -0.1064 +68370TIP3 H116717 5.799 0.918 8.757 -0.5653 -0.7571 0.3809 +68370TIP3 H216718 5.705 1.031 8.721 -0.1953 -0.6628 -0.3107 +68371TIP3 OH216719 8.174 5.207 10.644 0.2519 -0.4330 -0.5595 +68371TIP3 H116720 8.144 5.116 10.632 2.1161 -1.1872 0.0782 +68371TIP3 H216721 8.096 5.254 10.674 0.0255 -2.7314 3.1799 +68372TIP3 OH216722 11.293 1.670 9.679 -0.1299 0.0637 -0.5106 +68372TIP3 H116723 11.319 1.721 9.756 -0.9351 0.9579 -0.8233 +68372TIP3 H216724 11.374 1.663 9.627 0.1017 0.5946 -0.2275 +68373TIP3 OH216725 9.850 11.078 13.343 0.0889 -0.2106 0.0463 +68373TIP3 H116726 9.760 11.070 13.374 0.5251 -0.4442 1.2972 +68373TIP3 H216727 9.874 11.168 13.365 1.2611 -1.0962 2.9387 +68374TIP3 OH216728 3.585 4.301 13.766 0.0392 -0.0497 -0.2595 +68374TIP3 H116729 3.599 4.364 13.695 -0.6168 0.4746 0.0588 +68374TIP3 H216730 3.521 4.240 13.731 -0.8923 0.6661 0.1259 +68375TIP3 OH216731 3.919 2.189 12.626 0.0794 -0.3121 -0.0763 +68375TIP3 H116732 3.854 2.250 12.660 -1.9892 -2.3080 -0.2719 +68375TIP3 H216733 3.951 2.231 12.545 0.2488 1.4045 0.8284 +68376TIP3 OH216734 0.332 6.750 13.558 0.2778 -0.5590 0.2012 +68376TIP3 H116735 0.330 6.844 13.578 0.1954 -0.5544 0.1702 +68376TIP3 H216736 0.287 6.743 13.474 1.0497 -0.5146 -0.2284 +68377TIP3 OH216737 7.914 2.732 8.003 0.3568 -0.0183 0.3067 +68377TIP3 H116738 7.949 2.643 8.004 1.2981 0.3428 0.2733 +68377TIP3 H216739 7.820 2.721 7.991 0.0489 -1.1387 3.0584 +68378TIP3 OH216740 2.334 8.806 13.916 -0.3328 0.4762 -0.5100 +68378TIP3 H116741 2.371 8.788 13.830 -2.5516 -0.1010 -1.3947 +68378TIP3 H216742 2.296 8.894 13.909 -1.2120 0.1173 -0.3952 +68379TIP3 OH216743 10.401 4.789 8.503 -0.0660 -0.0643 -0.1142 +68379TIP3 H116744 10.413 4.851 8.430 0.2167 -0.9790 -0.8627 +68379TIP3 H216745 10.457 4.714 8.481 -0.0009 -0.3785 1.0356 +68380TIP3 OH216746 6.695 8.638 9.467 -0.4966 -0.7851 -0.0840 +68380TIP3 H116747 6.722 8.589 9.544 -0.5638 0.3915 0.7061 +68380TIP3 H216748 6.776 8.651 9.417 -0.4141 -1.3452 -0.0984 +68381TIP3 OH216749 9.579 10.633 13.270 -0.5711 0.2208 -0.1502 +68381TIP3 H116750 9.675 10.636 13.276 -0.5186 -0.3711 -0.5735 +68381TIP3 H216751 9.554 10.554 13.319 -0.6793 -0.6635 -1.5558 +68382TIP3 OH216752 1.041 2.176 9.311 -0.2687 0.5978 0.4968 +68382TIP3 H116753 0.965 2.229 9.288 -0.3908 0.1462 -0.1874 +68382TIP3 H216754 1.067 2.206 9.398 2.0022 4.5185 -1.2796 +68383TIP3 OH216755 11.044 1.198 14.348 -0.0670 -0.5282 -0.5285 +68383TIP3 H116756 11.006 1.143 14.417 -0.0376 2.3669 2.0204 +68383TIP3 H216757 11.099 1.138 14.297 -0.2816 -2.8974 1.8013 +68384TIP3 OH216758 3.080 4.622 9.104 -0.0960 0.1793 -0.6074 +68384TIP3 H116759 3.070 4.709 9.143 1.1479 -0.2601 0.8287 +68384TIP3 H216760 3.162 4.588 9.142 -1.0557 -2.0068 -0.3273 +68385TIP3 OH216761 9.240 11.333 14.706 -0.9039 -0.1385 -0.5563 +68385TIP3 H116762 9.217 11.320 14.798 -1.0413 0.4956 -0.5028 +68385TIP3 H216763 9.294 11.257 14.685 -0.7582 -0.2192 0.0835 +68386TIP3 OH216764 0.767 2.189 13.720 -0.0708 0.7490 -0.2908 +68386TIP3 H116765 0.766 2.230 13.634 -2.7332 -0.8739 -1.1681 +68386TIP3 H216766 0.755 2.261 13.782 -3.1661 1.5743 -1.6629 +68387TIP3 OH216767 0.248 0.111 7.562 0.5963 0.6110 -0.0314 +68387TIP3 H116768 0.301 0.097 7.483 -0.9452 0.6953 -1.1115 +68387TIP3 H216769 0.223 0.203 7.558 -1.6946 0.0143 -0.9037 +68388TIP3 OH216770 1.061 7.453 10.685 0.4997 -0.6298 0.8024 +68388TIP3 H116771 1.089 7.518 10.621 -0.9585 -0.6983 0.0408 +68388TIP3 H216772 0.966 7.467 10.692 0.5017 -1.1971 2.3100 +68389TIP3 OH216773 7.960 10.063 12.251 0.0982 -0.5316 0.2531 +68389TIP3 H116774 7.967 10.151 12.288 -0.3001 -0.9052 1.2462 +68389TIP3 H216775 7.960 10.078 12.156 2.8770 0.3080 0.3122 +68390TIP3 OH216776 9.233 4.109 9.022 0.0052 0.0692 0.1631 +68390TIP3 H116777 9.319 4.151 9.019 -1.0501 2.4940 0.8574 +68390TIP3 H216778 9.214 4.100 9.115 -0.7861 0.2395 0.0260 +68391TIP3 OH216779 0.377 10.592 9.182 0.0579 0.2523 -0.2030 +68391TIP3 H116780 0.302 10.643 9.150 1.0949 1.6766 -0.4093 +68391TIP3 H216781 0.404 10.636 9.262 0.4692 -0.4892 0.0785 +68392TIP3 OH216782 0.843 0.694 8.412 0.2237 -0.1399 -0.5079 +68392TIP3 H116783 0.878 0.740 8.336 -1.6508 0.3486 -1.1204 +68392TIP3 H216784 0.875 0.743 8.487 1.4163 -0.1415 -1.0038 +68393TIP3 OH216785 6.338 8.756 13.833 0.2004 -0.7078 -1.4606 +68393TIP3 H116786 6.329 8.738 13.927 -1.8531 1.2771 -1.1636 +68393TIP3 H216787 6.376 8.844 13.830 -0.9807 -0.2077 -2.4150 +68394TIP3 OH216788 1.651 7.982 13.539 0.3086 -0.3692 -0.0992 +68394TIP3 H116789 1.609 7.908 13.584 1.1872 0.7815 2.8403 +68394TIP3 H216790 1.738 7.951 13.516 -0.5375 -1.3449 -2.2287 +68395TIP3 OH216791 2.310 0.390 13.955 -0.1209 -0.1912 0.1583 +68395TIP3 H116792 2.340 0.366 14.042 -0.2883 -0.6577 0.0921 +68395TIP3 H216793 2.387 0.383 13.900 0.3235 1.4622 0.5040 +68396TIP3 OH216794 6.017 8.004 11.416 0.4385 0.1556 0.3673 +68396TIP3 H116795 6.084 7.980 11.480 -0.6209 1.2792 1.9612 +68396TIP3 H216796 6.023 8.099 11.409 0.3312 0.0821 -1.0205 +68397TIP3 OH216797 2.250 4.939 14.247 0.5382 -0.8139 0.2508 +68397TIP3 H116798 2.312 4.909 14.180 2.5340 0.8558 1.2372 +68397TIP3 H216799 2.268 4.884 14.323 1.1463 -0.0380 0.6794 +68398TIP3 OH216800 6.099 1.096 14.553 -0.6797 -0.1365 -0.4693 +68398TIP3 H116801 6.024 1.056 14.596 0.4708 -1.0324 0.7905 +68398TIP3 H216802 6.067 1.121 14.466 -3.1000 1.7716 0.8532 +68399TIP3 OH216803 9.649 6.292 7.052 0.0820 -0.1896 -0.1014 +68399TIP3 H116804 9.678 6.267 6.965 -1.3292 -2.2717 -0.0545 +68399TIP3 H216805 9.692 6.230 7.111 -0.1781 0.2052 0.5219 +68400TIP3 OH216806 6.607 3.443 9.009 -0.1007 -0.2724 -0.9157 +68400TIP3 H116807 6.657 3.400 9.079 0.1809 0.7883 -0.4469 +68400TIP3 H216808 6.582 3.372 8.951 -0.0103 -1.1280 0.0615 +68401TIP3 OH216809 0.287 11.481 9.379 -0.6494 -0.0802 -0.0884 +68401TIP3 H116810 0.326 11.413 9.325 -0.6435 -0.7518 0.7434 +68401TIP3 H216811 0.352 11.552 9.378 0.5324 -1.0814 1.0599 +68402TIP3 OH216812 11.714 4.841 8.236 0.2864 0.1974 -0.1965 +68402TIP3 H116813 11.741 4.927 8.267 0.7682 0.3092 -0.8961 +68402TIP3 H216814 11.621 4.849 8.218 0.2392 0.4453 0.1492 +68403TIP3 OH216815 5.247 8.982 13.660 -0.1515 -0.3850 0.2278 +68403TIP3 H116816 5.171 9.003 13.714 -0.8273 -1.1923 -0.3770 +68403TIP3 H216817 5.272 8.894 13.687 1.3849 0.3380 1.3121 +68404TIP3 OH216818 5.329 10.611 8.652 0.3369 0.7229 -0.1796 +68404TIP3 H116819 5.383 10.544 8.693 2.9456 3.0781 0.5764 +68404TIP3 H216820 5.292 10.660 8.726 0.1346 1.3552 -0.6920 +68405TIP3 OH216821 0.212 10.362 13.240 0.0354 0.2352 -0.3928 +68405TIP3 H116822 0.208 10.275 13.200 -0.9686 0.3844 -0.6455 +68405TIP3 H216823 0.124 10.397 13.230 -0.7375 -0.2676 3.2429 +68406TIP3 OH216824 5.298 9.894 8.692 -0.1087 0.2127 -0.0502 +68406TIP3 H116825 5.270 9.822 8.636 1.0229 -1.8140 1.8172 +68406TIP3 H216826 5.391 9.878 8.706 0.0348 1.7211 0.9096 +68407TIP3 OH216827 2.483 10.158 13.694 -0.0988 -0.0645 0.2945 +68407TIP3 H116828 2.444 10.090 13.639 0.3367 0.0176 -0.1201 +68407TIP3 H216829 2.460 10.240 13.650 1.1085 -0.0456 -0.3267 +68408TIP3 OH216830 10.300 1.944 8.526 0.1835 0.2225 -0.0727 +68408TIP3 H116831 10.366 2.006 8.495 -1.9874 2.1056 -1.2676 +68408TIP3 H216832 10.254 1.917 8.447 0.4434 -2.2592 0.5471 +68409TIP3 OH216833 8.189 4.956 11.489 -0.2593 -0.6163 0.7337 +68409TIP3 H116834 8.213 4.996 11.573 0.3994 1.8903 -0.5370 +68409TIP3 H216835 8.273 4.939 11.447 -0.5761 0.5384 -0.4180 +68410TIP3 OH216836 2.439 6.476 11.933 0.1126 -0.0516 -0.3522 +68410TIP3 H116837 2.375 6.514 11.873 -0.2678 1.0021 0.6946 +68410TIP3 H216838 2.427 6.381 11.923 -1.1635 0.1232 -0.6557 +68411TIP3 OH216839 10.084 4.673 7.527 -0.5680 0.3987 -0.0898 +68411TIP3 H116840 10.129 4.674 7.612 -1.8105 1.6592 0.5861 +68411TIP3 H216841 10.153 4.695 7.464 0.3011 -0.2102 0.6124 +68412TIP3 OH216842 5.855 9.609 13.169 -0.4844 0.2548 -0.0051 +68412TIP3 H116843 5.772 9.574 13.202 0.8785 -1.6445 1.6335 +68412TIP3 H216844 5.920 9.579 13.232 1.7275 0.0837 -2.2391 +68413TIP3 OH216845 9.287 7.304 10.946 0.0694 0.1177 0.1353 +68413TIP3 H116846 9.319 7.281 10.859 -1.0191 0.2888 -0.3157 +68413TIP3 H216847 9.367 7.312 10.999 0.7222 -0.2602 -0.7678 +68414TIP3 OH216848 11.027 6.030 8.491 0.0032 -0.2569 -0.1395 +68414TIP3 H116849 11.097 6.037 8.557 0.1469 0.6241 -0.3722 +68414TIP3 H216850 11.047 5.950 8.443 -0.3852 -1.1960 1.2069 +68415TIP3 OH216851 5.793 0.704 11.245 0.4295 -0.2352 -0.0238 +68415TIP3 H116852 5.828 0.615 11.248 0.5645 -0.2499 -1.5546 +68415TIP3 H216853 5.701 0.694 11.269 0.0250 -1.0412 -1.7874 +68416TIP3 OH216854 1.058 3.630 15.789 0.8527 -0.5397 -0.2613 +68416TIP3 H116855 0.964 3.638 15.798 0.9768 0.0532 0.7121 +68416TIP3 H216856 1.083 3.565 15.856 1.4167 1.3186 1.4373 +68417TIP3 OH216857 2.293 2.943 12.711 0.0082 -0.6339 0.2622 +68417TIP3 H116858 2.227 2.877 12.732 -0.5140 -0.3457 -0.4314 +68417TIP3 H216859 2.296 2.943 12.615 0.1241 0.2380 0.2634 +68418TIP3 OH216860 1.613 5.713 10.749 0.4361 -0.3004 0.9517 +68418TIP3 H116861 1.686 5.766 10.717 2.1389 -4.0027 -2.0773 +68418TIP3 H216862 1.537 5.770 10.740 2.2009 1.9501 -1.1634 +68419TIP3 OH216863 1.737 0.605 14.449 -0.3398 -0.0953 0.2807 +68419TIP3 H116864 1.718 0.575 14.360 -2.0134 1.6196 0.0167 +68419TIP3 H216865 1.737 0.525 14.501 -1.5425 -0.9136 -0.9075 +68420TIP3 OH216866 6.124 2.296 12.061 -0.9003 -0.4347 0.3621 +68420TIP3 H116867 6.091 2.289 12.150 -0.1807 -0.8335 0.6102 +68420TIP3 H216868 6.173 2.379 12.060 -1.4367 -0.1164 0.1513 +68421TIP3 OH216869 0.596 5.856 13.884 -0.4356 0.0705 0.3073 +68421TIP3 H116870 0.679 5.870 13.929 0.5385 -1.3215 -0.9446 +68421TIP3 H216871 0.620 5.814 13.801 -2.1921 1.7883 -1.1899 +68422TIP3 OH216872 2.724 5.623 14.639 -0.0897 0.2563 -0.4985 +68422TIP3 H116873 2.785 5.572 14.585 -0.5642 -1.2657 0.3524 +68422TIP3 H216874 2.667 5.557 14.679 -0.0763 1.3781 1.4622 +68423TIP3 OH216875 2.891 4.774 10.360 -0.3475 0.1583 0.4588 +68423TIP3 H116876 2.931 4.690 10.337 -0.6731 -0.2075 1.2114 +68423TIP3 H216877 2.870 4.814 10.275 -1.5136 -1.1553 0.0769 +68424TIP3 OH216878 7.800 10.571 14.852 -0.1909 -0.3399 0.5622 +68424TIP3 H116879 7.737 10.506 14.883 1.0551 -2.2151 -0.6532 +68424TIP3 H216880 7.746 10.644 14.820 -1.6637 -1.1584 1.0942 +68425TIP3 OH216881 4.524 2.510 11.649 0.3383 -0.3782 -0.2758 +68425TIP3 H116882 4.556 2.545 11.566 -0.4392 0.5039 -0.2160 +68425TIP3 H216883 4.522 2.585 11.708 1.6846 -1.1567 0.8144 +68426TIP3 OH216884 4.946 1.373 10.743 -0.0171 0.6584 0.1513 +68426TIP3 H116885 5.024 1.356 10.796 -1.6140 0.9453 2.7673 +68426TIP3 H216886 4.887 1.301 10.765 -0.8480 0.9311 -1.1050 +68427TIP3 OH216887 2.706 1.779 12.919 0.1229 0.2156 0.5415 +68427TIP3 H116888 2.664 1.820 12.995 0.6387 -0.8229 1.4155 +68427TIP3 H216889 2.745 1.853 12.871 -1.8092 1.0887 0.2376 +68428TIP3 OH216890 11.460 2.220 12.997 -0.0009 0.3348 0.2822 +68428TIP3 H116891 11.548 2.204 13.029 -0.6046 -2.0678 0.9441 +68428TIP3 H216892 11.472 2.250 12.907 1.4755 -1.2956 -0.1078 +68429TIP3 OH216893 10.237 6.825 14.701 0.0191 0.3172 -0.1215 +68429TIP3 H116894 10.189 6.823 14.784 -0.0282 -0.2526 -0.1603 +68429TIP3 H216895 10.282 6.740 14.696 0.1268 0.3963 -0.6152 +68430TIP3 OH216896 6.147 5.579 15.038 -0.2406 -0.0032 -0.2393 +68430TIP3 H116897 6.066 5.621 15.008 -1.9391 -2.4309 0.6422 +68430TIP3 H216898 6.173 5.627 15.116 -2.3564 -0.7614 0.9877 +68431TIP3 OH216899 1.365 4.501 7.869 0.5881 0.1358 -0.1655 +68431TIP3 H116900 1.393 4.581 7.827 0.1225 -0.1782 -1.0975 +68431TIP3 H216901 1.321 4.451 7.800 1.2483 -1.1117 0.2862 +68432TIP3 OH216902 8.274 4.119 8.996 -1.0609 0.0283 0.4691 +68432TIP3 H116903 8.224 4.038 9.010 -0.9738 0.0745 1.0407 +68432TIP3 H216904 8.244 4.178 9.065 -1.8698 0.8498 -0.5344 +68433TIP3 OH216905 8.949 8.798 11.612 -0.1083 0.2482 -0.0065 +68433TIP3 H116906 8.873 8.740 11.604 -0.1218 0.0659 1.3143 +68433TIP3 H216907 9.021 8.740 11.637 -0.4507 0.9437 2.8933 +68434TIP3 OH216908 10.324 6.222 9.982 -0.1922 0.6654 -0.5323 +68434TIP3 H116909 10.322 6.306 10.028 1.3831 1.6165 -2.0922 +68434TIP3 H216910 10.370 6.163 10.042 -0.0586 1.2921 -0.0041 +68435TIP3 OH216911 0.565 10.613 7.634 -0.2449 0.1210 -0.5697 +68435TIP3 H116912 0.654 10.619 7.600 0.2004 -0.4797 0.4236 +68435TIP3 H216913 0.559 10.524 7.669 -0.9294 0.4399 0.1600 +68436TIP3 OH216914 10.853 1.738 9.780 -0.1248 -0.3490 0.6283 +68436TIP3 H116915 10.821 1.716 9.868 0.2870 -0.3729 0.7720 +68436TIP3 H216916 10.800 1.813 9.754 1.1846 1.0362 1.7727 +68437TIP3 OH216917 2.553 1.845 9.442 -0.3357 -0.3273 0.3204 +68437TIP3 H116918 2.569 1.885 9.527 -1.9209 -0.8562 0.9111 +68437TIP3 H216919 2.559 1.917 9.379 0.8935 0.0594 0.8529 +68438TIP3 OH216920 7.915 0.896 8.406 -0.1218 0.0876 0.3638 +68438TIP3 H116921 7.867 0.862 8.330 -0.6262 -0.2890 0.8415 +68438TIP3 H216922 7.943 0.983 8.380 1.2786 -0.6935 -0.9369 +68439TIP3 OH216923 7.293 10.151 15.930 0.0553 0.3955 0.0980 +68439TIP3 H116924 7.352 10.083 15.962 -1.2758 -0.3416 1.0359 +68439TIP3 H216925 7.223 10.103 15.885 -0.8679 1.1224 0.7215 +68440TIP3 OH216926 6.100 7.492 9.481 -0.6538 0.6530 -0.0804 +68440TIP3 H116927 6.065 7.465 9.566 -0.9203 0.1840 -0.3324 +68440TIP3 H216928 6.027 7.535 9.437 0.0872 2.9502 0.7848 +68441TIP3 OH216929 11.465 9.161 10.931 -0.4469 0.9729 0.0106 +68441TIP3 H116930 11.382 9.207 10.946 -0.2174 1.7204 -0.9237 +68441TIP3 H216931 11.473 9.101 11.006 -1.7670 0.9691 0.1767 +68442TIP3 OH216932 1.170 0.667 13.744 -0.6638 -0.0384 -0.2613 +68442TIP3 H116933 1.093 0.661 13.800 1.4225 1.6184 3.1527 +68442TIP3 H216934 1.197 0.759 13.750 1.6583 -0.5892 -1.1168 +68443TIP3 OH216935 9.729 6.655 9.287 0.2708 -0.0985 0.2255 +68443TIP3 H116936 9.812 6.622 9.253 -0.0752 -1.6552 0.8259 +68443TIP3 H216937 9.752 6.734 9.336 1.2882 -0.1538 -0.1489 +68444TIP3 OH216938 1.272 1.238 11.959 -0.2525 -0.2627 0.0107 +68444TIP3 H116939 1.260 1.324 11.919 0.4830 -0.5650 -0.8954 +68444TIP3 H216940 1.268 1.254 12.053 -0.3398 0.7307 -0.1561 +68445TIP3 OH216941 4.585 11.649 13.359 0.4280 0.3430 -0.0987 +68445TIP3 H116942 4.586 11.745 13.353 0.5904 0.2815 -1.4028 +68445TIP3 H216943 4.503 11.623 13.316 0.2425 -0.1044 0.5029 +68446TIP3 OH216944 4.269 3.828 12.396 0.2568 0.4827 0.3115 +68446TIP3 H116945 4.263 3.738 12.427 0.4895 0.7944 1.3401 +68446TIP3 H216946 4.186 3.868 12.423 0.1932 0.5963 -0.0564 +68447TIP3 OH216947 5.918 9.163 10.158 0.2658 0.4040 0.6652 +68447TIP3 H116948 5.978 9.118 10.218 -0.9715 -0.5685 1.2303 +68447TIP3 H216949 5.833 9.120 10.173 -0.4564 1.3737 -0.4886 +68448TIP3 OH216950 3.434 0.212 9.700 -0.3166 0.0907 0.4487 +68448TIP3 H116951 3.437 0.159 9.620 -3.9932 -1.6689 1.2317 +68448TIP3 H216952 3.398 0.296 9.671 -0.7817 -0.2223 0.1049 +68449TIP3 OH216953 2.973 0.828 8.575 -0.6326 0.2623 -0.5275 +68449TIP3 H116954 3.021 0.773 8.637 -0.4007 -0.5445 -1.4152 +68449TIP3 H216955 2.903 0.867 8.628 -1.0243 -1.1575 0.0487 +68450TIP3 OH216956 7.836 3.207 16.031 0.3416 -0.0240 0.5626 +68450TIP3 H116957 7.909 3.188 16.089 -1.0199 -0.9313 2.0481 +68450TIP3 H216958 7.772 3.139 16.050 0.1324 -0.8551 -2.5956 +68451TIP3 OH216959 0.185 7.185 8.512 0.1106 -0.2048 -0.3012 +68451TIP3 H116960 0.107 7.136 8.485 1.1980 -1.7113 -0.8702 +68451TIP3 H216961 0.151 7.259 8.562 -1.6530 -1.1245 -0.0649 +68452TIP3 OH216962 8.419 6.150 14.798 -0.3567 -0.0371 0.1468 +68452TIP3 H116963 8.385 6.235 14.826 -1.3854 -0.1531 -0.7068 +68452TIP3 H216964 8.369 6.129 14.720 1.8933 -0.0924 -1.3541 +68453TIP3 OH216965 1.346 0.272 10.415 0.0127 -0.3022 0.3018 +68453TIP3 H116966 1.282 0.262 10.485 -1.6251 0.1031 -1.0483 +68453TIP3 H216967 1.389 0.356 10.433 -0.7026 0.0051 0.5965 +68454TIP3 OH216968 4.517 0.836 11.673 -0.1733 0.4911 -0.5733 +68454TIP3 H116969 4.556 0.765 11.724 -0.3490 -0.3411 -1.5577 +68454TIP3 H216970 4.505 0.907 11.736 -0.4877 -0.5305 0.5528 +68455TIP3 OH216971 11.395 8.579 13.844 0.6447 0.1930 -0.2024 +68455TIP3 H116972 11.404 8.606 13.935 0.4674 -0.9522 0.1753 +68455TIP3 H216973 11.301 8.585 13.826 0.7795 1.3166 -0.6164 +68456TIP3 OH216974 5.335 9.541 0.395 0.3693 -0.0538 -0.0515 +68456TIP3 H116975 5.410 9.509 0.345 0.5807 -0.6052 0.6081 +68456TIP3 H216976 5.313 9.625 0.354 0.7502 -0.3323 -0.8439 +68457TIP3 OH216977 1.769 4.692 9.044 0.4889 0.1053 0.6644 +68457TIP3 H116978 1.718 4.727 9.117 0.2184 0.5919 0.2421 +68457TIP3 H216979 1.821 4.622 9.084 -1.3456 -1.2028 0.8935 +68458TIP3 OH216980 0.198 11.365 8.073 0.0351 -0.2374 0.1829 +68458TIP3 H116981 0.135 11.400 8.136 -0.0660 1.5287 -0.8317 +68458TIP3 H216982 0.237 11.290 8.117 -0.9301 0.1863 1.8408 +68459TIP3 OH216983 8.286 1.308 8.344 0.6836 -0.7045 0.1179 +68459TIP3 H116984 8.281 1.388 8.397 0.2775 -0.7772 0.1902 +68459TIP3 H216985 8.338 1.333 8.267 -0.6561 0.0361 -0.5818 +68460TIP3 OH216986 8.683 9.162 12.727 0.2767 0.0003 0.2717 +68460TIP3 H116987 8.711 9.089 12.782 1.4741 1.0073 1.0527 +68460TIP3 H216988 8.652 9.228 12.788 -0.9305 0.1220 -0.4342 +68461TIP3 OH216989 0.298 11.144 3.793 0.2512 0.6451 -0.7288 +68461TIP3 H116990 0.265 11.189 3.872 -0.5178 0.7078 -1.0757 +68461TIP3 H216991 0.392 11.162 3.793 0.2274 0.8251 0.0609 +68462TIP3 OH216992 1.259 6.892 15.438 0.0270 -0.7794 -0.2801 +68462TIP3 H116993 1.243 6.986 15.449 0.2217 -0.2461 -3.6070 +68462TIP3 H216994 1.178 6.859 15.398 -0.3356 -2.2559 1.5318 +68463TIP3 OH216995 8.489 9.941 9.642 0.0427 0.2425 0.6111 +68463TIP3 H116996 8.530 9.879 9.703 -0.2359 0.2729 0.8300 +68463TIP3 H216997 8.488 9.895 9.558 0.5835 0.2635 0.5876 +68464TIP3 OH216998 1.314 8.761 12.062 -0.2827 -0.4911 0.3726 +68464TIP3 H116999 1.263 8.780 11.983 -0.2394 -0.7199 0.2904 +68464TIP3 H217000 1.279 8.679 12.095 -1.4702 0.4637 1.5682 +68465TIP3 OH217001 10.339 3.468 10.111 0.4395 -0.2984 0.6809 +68465TIP3 H117002 10.316 3.540 10.169 0.1301 0.2302 -0.0888 +68465TIP3 H217003 10.433 3.455 10.124 0.5393 0.3956 0.6590 +68466TIP3 OH217004 3.404 3.790 13.660 -0.1658 -0.5223 -0.6192 +68466TIP3 H117005 3.419 3.756 13.572 -0.6675 -0.5263 -0.7102 +68466TIP3 H217006 3.390 3.711 13.714 -1.4568 -0.4801 -0.8548 +68467TIP3 OH217007 10.373 8.868 14.820 0.5510 0.0366 -0.3673 +68467TIP3 H117008 10.393 8.854 14.912 0.3368 0.3149 -0.2774 +68467TIP3 H217009 10.278 8.878 14.816 0.5999 0.4793 -0.5526 +68468TIP3 OH217010 10.929 3.238 13.560 0.3229 0.8449 0.8789 +68468TIP3 H117011 10.890 3.151 13.562 -0.0349 0.9568 -0.3194 +68468TIP3 H217012 10.876 3.290 13.620 -0.9299 0.7948 -0.1278 +68469TIP3 OH217013 3.138 8.138 12.201 -0.1685 0.1295 -0.3055 +68469TIP3 H117014 3.173 8.095 12.279 -3.8080 -3.7329 -0.4343 +68469TIP3 H217015 3.061 8.185 12.232 0.1829 1.3344 -1.1870 +68470TIP3 OH217016 1.575 10.672 12.549 0.5313 -0.6696 0.1394 +68470TIP3 H117017 1.659 10.718 12.545 1.2834 -1.9501 0.6792 +68470TIP3 H217018 1.555 10.650 12.457 0.2780 0.4869 -0.0943 +68471TIP3 OH217019 1.435 1.613 9.759 0.1604 -0.1861 0.0968 +68471TIP3 H117020 1.528 1.623 9.738 0.2255 1.3335 0.9481 +68471TIP3 H217021 1.421 1.518 9.760 1.7582 -0.4540 0.1992 +68472TIP3 OH217022 5.404 8.020 14.705 0.1868 0.4816 -0.3897 +68472TIP3 H117023 5.371 7.994 14.619 -0.2075 -0.4671 0.0394 +68472TIP3 H217024 5.494 8.048 14.688 0.2617 -0.1331 -1.0409 +68473TIP3 OH217025 8.204 7.516 13.899 -0.5654 -0.0195 0.3160 +68473TIP3 H117026 8.151 7.584 13.941 -1.2278 -0.1963 -0.2123 +68473TIP3 H217027 8.175 7.434 13.940 -0.5048 -0.0873 0.2248 +68474TIP3 OH217028 3.289 10.243 13.942 0.3919 -0.4890 0.1185 +68474TIP3 H117029 3.220 10.295 13.983 -0.5052 -1.3193 -0.3107 +68474TIP3 H217030 3.357 10.307 13.920 0.3472 0.1531 1.7135 +68475TIP3 OH217031 8.392 10.470 14.609 0.2638 0.4762 -0.2612 +68475TIP3 H117032 8.304 10.437 14.590 0.2239 -1.1909 2.2490 +68475TIP3 H217033 8.378 10.555 14.650 -0.0343 0.9500 -1.3071 +68476TIP3 OH217034 10.673 3.442 8.042 -0.3148 -0.7962 -0.0675 +68476TIP3 H117035 10.636 3.359 8.073 0.7053 -1.7006 -1.2301 +68476TIP3 H217036 10.699 3.487 8.122 -2.5782 -0.7230 0.7206 +68477TIP3 OH217037 5.750 7.616 8.679 -0.0081 0.4603 -0.3403 +68477TIP3 H117038 5.742 7.545 8.615 0.7195 0.4925 -0.4770 +68477TIP3 H217039 5.833 7.598 8.724 0.0831 1.1169 -0.2443 +68478TIP3 OH217040 6.420 4.420 8.985 -0.0422 -0.5220 0.1975 +68478TIP3 H117041 6.432 4.329 8.959 0.6820 0.0088 -1.4543 +68478TIP3 H217042 6.504 4.462 8.967 -0.5903 0.6363 0.2281 +68479TIP3 OH217043 3.674 11.304 11.520 -0.6778 0.1994 -0.6325 +68479TIP3 H117044 3.638 11.389 11.497 0.1186 0.8923 0.5827 +68479TIP3 H217045 3.655 11.293 11.614 -0.4496 -0.7871 -0.6813 +68480TIP3 OH217046 2.017 3.161 9.298 0.5864 -0.0228 0.2523 +68480TIP3 H117047 2.089 3.103 9.324 1.7689 1.5097 0.5800 +68480TIP3 H217048 1.939 3.120 9.335 1.2035 -1.9512 -0.4567 +68481TIP3 OH217049 3.285 0.943 15.627 -0.3316 -0.6859 0.0339 +68481TIP3 H117050 3.301 0.849 15.639 0.4841 -0.9085 -2.2213 +68481TIP3 H217051 3.282 0.979 15.715 -1.9545 -3.0123 1.0181 +68482TIP3 OH217052 8.211 7.045 13.853 -0.8948 -0.4235 0.2878 +68482TIP3 H117053 8.175 7.035 13.765 -1.2876 -1.0900 0.5157 +68482TIP3 H217054 8.152 7.106 13.896 -0.1799 0.6271 -0.1880 +68483TIP3 OH217055 3.738 6.787 15.653 0.2239 -0.0912 0.7313 +68483TIP3 H117056 3.727 6.758 15.744 -1.7789 1.7817 1.1854 +68483TIP3 H217057 3.765 6.878 15.660 1.4702 -0.3279 -0.5923 +68484TIP3 OH217058 1.102 8.665 11.574 0.0730 -0.0496 -0.2331 +68484TIP3 H117059 1.007 8.655 11.579 -0.0160 0.0483 -1.3959 +68484TIP3 H217060 1.118 8.689 11.483 1.0094 2.1167 0.4400 +68485TIP3 OH217061 8.697 3.245 13.419 -0.2521 -0.2691 -0.3933 +68485TIP3 H117062 8.653 3.252 13.334 0.0923 0.3788 -0.5249 +68485TIP3 H217063 8.657 3.313 13.473 -0.9426 -1.1153 0.1919 +68486TIP3 OH217064 7.589 10.811 13.234 0.0519 0.4700 -0.5968 +68486TIP3 H117065 7.652 10.825 13.305 -0.3703 2.4537 -0.5549 +68486TIP3 H217066 7.534 10.739 13.264 0.2425 0.8955 0.8293 +68487TIP3 OH217067 1.066 0.271 13.023 1.1243 -0.3537 -0.0629 +68487TIP3 H117068 1.026 0.187 13.044 2.8923 -1.0754 0.5705 +68487TIP3 H217069 1.058 0.322 13.104 -0.2967 0.2772 -0.5634 +68488TIP3 OH217070 4.187 0.588 11.912 -0.2499 -0.1679 -0.0571 +68488TIP3 H117071 4.232 0.664 11.950 0.9394 -0.5589 -0.6284 +68488TIP3 H217072 4.125 0.562 11.979 -0.0918 0.8093 0.4937 +68489TIP3 OH217073 1.202 10.296 13.075 -0.8210 0.7546 0.2962 +68489TIP3 H117074 1.211 10.342 12.992 -1.0022 -0.2674 -0.3117 +68489TIP3 H217075 1.200 10.203 13.051 -1.6812 0.4695 1.3654 +68490TIP3 OH217076 9.838 6.729 11.692 0.1570 -0.2447 0.0161 +68490TIP3 H117077 9.818 6.787 11.766 -0.3677 -1.6509 1.0090 +68490TIP3 H217078 9.909 6.674 11.723 2.4587 1.5136 -1.8301 +68491TIP3 OH217079 8.561 4.155 13.613 -0.3140 0.9768 -0.6993 +68491TIP3 H117080 8.509 4.232 13.589 -1.3393 1.4612 2.6783 +68491TIP3 H217081 8.644 4.191 13.643 -0.6828 0.7906 0.5975 +68492TIP3 OH217082 10.788 0.760 8.102 0.2157 0.2660 -0.5391 +68492TIP3 H117083 10.751 0.733 8.018 0.4282 -0.0677 -0.5271 +68492TIP3 H217084 10.747 0.845 8.120 -0.6589 -0.1536 -0.4589 +68493TIP3 OH217085 11.317 0.044 7.975 0.1877 0.1867 -0.1541 +68493TIP3 H117086 11.273 -0.041 7.978 -1.7108 1.1411 1.3267 +68493TIP3 H217087 11.317 0.068 7.882 -1.1753 -0.5078 -0.3546 +68494TIP3 OH217088 9.741 1.345 7.372 -0.1173 0.4129 0.2943 +68494TIP3 H117089 9.786 1.281 7.317 -0.1767 1.0435 -0.5208 +68494TIP3 H217090 9.671 1.296 7.414 1.6610 -0.7279 2.0640 +68495TIP3 OH217091 2.833 2.863 13.698 0.4377 -0.1518 0.2392 +68495TIP3 H117092 2.861 2.837 13.610 1.3024 -0.6788 0.6660 +68495TIP3 H217093 2.913 2.891 13.741 0.6114 -2.9076 1.9219 +68496TIP3 OH217094 0.731 0.082 8.580 -0.0069 -0.2403 -0.0592 +68496TIP3 H117095 0.641 0.055 8.596 0.5084 -1.2026 1.4349 +68496TIP3 H217096 0.769 0.089 8.667 1.0659 1.2482 -0.6177 +68497TIP3 OH217097 9.157 8.259 15.692 -0.0169 0.1752 -0.0986 +68497TIP3 H117098 9.174 8.214 15.775 1.2447 2.3238 0.9020 +68497TIP3 H217099 9.207 8.210 15.627 1.4970 0.1969 0.9882 +68498TIP3 OH217100 6.663 8.423 10.965 0.3821 -0.0047 -0.4580 +68498TIP3 H117101 6.705 8.427 10.879 1.9633 -0.2454 0.2703 +68498TIP3 H217102 6.735 8.413 11.027 -0.5194 2.4723 1.1215 +68499TIP3 OH217103 1.497 1.088 8.508 -0.0142 -0.6236 -0.1848 +68499TIP3 H117104 1.408 1.110 8.532 0.1590 -1.5831 1.4448 +68499TIP3 H217105 1.498 0.992 8.503 0.6374 -0.5809 -1.4164 +68500TIP3 OH217106 9.931 2.710 13.400 -0.0045 0.1608 0.2050 +68500TIP3 H117107 10.007 2.748 13.357 -0.0863 -1.1465 -1.1857 +68500TIP3 H217108 9.862 2.713 13.334 0.4953 -4.0831 -0.8225 +68501TIP3 OH217109 1.245 6.831 10.489 -0.7518 0.0979 0.2977 +68501TIP3 H117110 1.317 6.890 10.468 0.9320 -1.8605 0.2649 +68501TIP3 H217111 1.175 6.856 10.428 -0.2338 2.1895 0.4839 +68502TIP3 OH217112 10.083 0.259 12.504 0.3270 -0.3273 0.1290 +68502TIP3 H117113 10.124 0.198 12.566 1.5588 0.5396 0.1876 +68502TIP3 H217114 10.136 0.338 12.509 -0.5553 0.3485 -0.8172 +68503TIP3 OH217115 1.865 9.022 11.265 -0.2462 0.7560 -0.4398 +68503TIP3 H117116 1.836 8.993 11.179 -0.7851 -0.8129 0.2238 +68503TIP3 H217117 1.787 9.062 11.304 -0.0224 1.4014 -0.6484 +68504TIP3 OH217118 4.192 4.179 14.870 -0.1570 0.4493 -0.4824 +68504TIP3 H117119 4.147 4.243 14.926 -0.5224 -0.5792 0.4501 +68504TIP3 H217120 4.138 4.174 14.791 0.2024 1.7041 -0.8313 +68505TIP3 OH217121 0.016 5.330 12.144 -0.2197 0.0857 0.1557 +68505TIP3 H117122 0.035 5.368 12.230 1.8362 0.5882 -0.4693 +68505TIP3 H217123 -0.010 5.404 12.090 -0.9305 -0.1446 0.1688 +68506TIP3 OH217124 5.441 11.347 15.425 -0.0275 0.1416 -0.9497 +68506TIP3 H117125 5.504 11.353 15.496 0.4348 0.1049 -1.3509 +68506TIP3 H217126 5.480 11.400 15.354 -0.8925 0.9097 -0.8724 +68507TIP3 OH217127 6.004 10.163 14.730 -0.0854 0.4576 0.3316 +68507TIP3 H117128 6.040 10.151 14.818 -0.2741 -0.1010 0.3397 +68507TIP3 H217129 5.912 10.186 14.744 -0.2271 -0.0613 0.2772 +68508TIP3 OH217130 11.508 2.141 15.468 0.6844 -0.1573 0.4219 +68508TIP3 H117131 11.490 2.229 15.500 0.3921 -0.0577 -0.0103 +68508TIP3 H217132 11.462 2.083 15.529 0.5682 0.0066 0.4883 +68509TIP3 OH217133 9.216 2.843 9.635 -0.0267 -0.3505 -0.2619 +68509TIP3 H117134 9.236 2.754 9.606 -0.4912 -0.5162 -0.0724 +68509TIP3 H217135 9.301 2.886 9.640 0.1520 -0.6135 -0.9117 +68510TIP3 OH217136 6.862 6.244 8.492 0.7407 0.1934 0.0637 +68510TIP3 H117137 6.814 6.245 8.410 -0.2236 2.1949 0.5925 +68510TIP3 H217138 6.853 6.154 8.524 0.0615 -0.2806 -1.3813 +68511TIP3 OH217139 9.648 1.470 11.675 0.4369 -0.0378 -0.4860 +68511TIP3 H117140 9.689 1.461 11.762 -0.2057 1.2326 -0.0293 +68511TIP3 H217141 9.564 1.511 11.692 0.0784 -0.2343 -1.6811 +68512TIP3 OH217142 0.579 8.207 11.472 -0.2238 0.3663 -0.2844 +68512TIP3 H117143 0.597 8.190 11.565 -1.1057 0.6954 -0.0403 +68512TIP3 H217144 0.665 8.209 11.431 0.1478 -0.3247 0.4323 +68513TIP3 OH217145 2.473 1.433 11.656 0.6922 -0.5016 -0.0445 +68513TIP3 H117146 2.501 1.347 11.623 0.6333 -0.8777 0.8480 +68513TIP3 H217147 2.498 1.494 11.588 3.5382 -0.8218 0.5779 +68514TIP3 OH217148 7.047 3.101 9.661 0.0307 0.1630 -0.2892 +68514TIP3 H117149 7.118 3.038 9.657 1.5844 1.8234 -0.0856 +68514TIP3 H217150 7.062 3.150 9.742 -3.4139 -1.6858 1.7206 +68515TIP3 OH217151 6.992 4.700 10.017 -0.2284 -0.3462 -0.2966 +68515TIP3 H117152 7.016 4.675 10.106 -0.9386 -0.2969 -0.0868 +68515TIP3 H217153 6.903 4.734 10.025 -0.3946 -0.5944 -1.0725 +68516TIP3 OH217154 0.380 4.879 13.857 -0.4394 0.6316 0.0921 +68516TIP3 H117155 0.378 4.851 13.765 1.4235 0.2809 0.1308 +68516TIP3 H217156 0.296 4.923 13.870 -0.9881 0.1600 -1.6085 +68517TIP3 OH217157 0.911 3.517 12.475 0.1937 0.7329 -0.3608 +68517TIP3 H117158 0.870 3.444 12.428 -0.2831 -0.1446 1.3173 +68517TIP3 H217159 0.838 3.570 12.505 0.0822 -1.0562 2.9891 +68518TIP3 OH217160 9.553 5.300 11.173 0.7272 -0.2529 -0.0659 +68518TIP3 H117161 9.638 5.343 11.166 1.3973 -0.9543 2.6865 +68518TIP3 H217162 9.497 5.364 11.217 1.0308 -1.1764 1.7721 +68519TIP3 OH217163 7.473 9.649 14.323 0.3334 -0.0317 0.4916 +68519TIP3 H117164 7.450 9.629 14.413 1.0568 -0.1366 0.6585 +68519TIP3 H217165 7.448 9.571 14.273 2.7374 -1.2903 1.0735 +68520TIP3 OH217166 11.549 3.555 13.986 0.3323 -0.1857 -0.2478 +68520TIP3 H117167 11.625 3.576 14.041 0.0023 -0.9182 0.5191 +68520TIP3 H217168 11.515 3.640 13.960 0.9954 0.1653 -0.0026 +68521TIP3 OH217169 7.098 -0.005 13.412 -0.3949 0.5946 0.3177 +68521TIP3 H117170 7.028 0.017 13.473 0.2477 3.0760 0.2584 +68521TIP3 H217171 7.071 0.034 13.329 0.8406 1.2533 0.1953 +68522TIP3 OH217172 5.599 2.712 9.811 -0.0068 -0.3523 -0.1468 +68522TIP3 H117173 5.516 2.733 9.767 0.0549 -2.2608 -1.2904 +68522TIP3 H217174 5.572 2.661 9.887 0.0751 -0.3799 -0.1372 +68523TIP3 OH217175 4.021 0.106 10.758 0.4330 -0.0494 -0.2863 +68523TIP3 H117176 4.112 0.076 10.769 -0.3612 -1.9290 2.0802 +68523TIP3 H217177 4.007 0.166 10.831 -0.4682 -0.4289 -0.1419 +68524TIP3 OH217178 1.041 10.099 8.562 0.0270 -0.3090 -0.1862 +68524TIP3 H117179 1.025 10.154 8.485 1.3430 0.8490 0.3216 +68524TIP3 H217180 0.969 10.120 8.622 -0.6318 -0.7148 -0.8277 +68525TIP3 OH217181 2.099 2.040 11.414 -0.1882 -0.2911 0.3461 +68525TIP3 H117182 2.098 1.950 11.449 -0.2915 -0.0799 0.9040 +68525TIP3 H217183 2.161 2.037 11.342 -0.1695 -0.8090 0.3776 +68526TIP3 OH217184 4.514 10.353 11.805 -0.0098 -0.4821 0.1623 +68526TIP3 H117185 4.498 10.269 11.764 2.1740 -1.3706 1.0078 +68526TIP3 H217186 4.471 10.347 11.890 -1.1951 -0.0988 -0.3794 +68527TIP3 OH217187 2.457 0.888 15.497 0.4798 0.0667 -0.6783 +68527TIP3 H117188 2.438 0.794 15.495 1.1640 -0.0924 -0.2643 +68527TIP3 H217189 2.532 0.896 15.557 0.9705 0.7809 -1.3543 +68528TIP3 OH217190 1.811 2.080 9.921 0.2685 -0.4318 0.0499 +68528TIP3 H117191 1.734 2.134 9.903 2.1269 2.7000 0.8183 +68528TIP3 H217192 1.832 2.039 9.837 -0.9844 0.3703 -0.6855 +68529TIP3 OH217193 8.677 4.305 11.230 -0.5091 0.8239 -0.2901 +68529TIP3 H117194 8.767 4.301 11.262 0.0942 0.6777 -1.8631 +68529TIP3 H217195 8.686 4.338 11.140 -2.0607 1.0910 -0.3734 +68530TIP3 OH217196 2.853 2.327 12.538 -0.1685 -0.8186 -0.5082 +68530TIP3 H117197 2.925 2.346 12.479 -0.7447 1.0509 -0.6575 +68530TIP3 H217198 2.802 2.259 12.494 1.0946 -1.6485 -0.7138 +68531TIP3 OH217199 10.667 9.471 13.728 0.3572 0.0978 0.7842 +68531TIP3 H117200 10.729 9.429 13.787 1.0501 -1.3051 -0.8691 +68531TIP3 H217201 10.581 9.440 13.756 0.6933 -0.7362 0.8981 +68532TIP3 OH217202 1.466 1.397 9.076 0.0136 -0.1089 -0.2653 +68532TIP3 H117203 1.382 1.429 9.109 -0.8535 -3.0578 0.7393 +68532TIP3 H217204 1.444 1.348 8.997 1.1797 1.1202 -1.4056 +68533TIP3 OH217205 5.734 3.326 9.452 -0.3905 0.5622 0.1330 +68533TIP3 H117206 5.696 3.255 9.402 -2.5489 1.1873 0.7825 +68533TIP3 H217207 5.736 3.294 9.542 0.0088 0.7894 0.2094 +68534TIP3 OH217208 9.219 7.514 12.719 -0.3653 0.6804 -0.7008 +68534TIP3 H117209 9.168 7.588 12.750 0.0311 1.0861 -1.0039 +68534TIP3 H217210 9.290 7.553 12.668 1.7911 0.2971 1.8275 +68535TIP3 OH217211 3.311 7.238 12.558 -0.0426 0.0567 0.0043 +68535TIP3 H117212 3.321 7.268 12.468 -0.1261 0.4715 0.1326 +68535TIP3 H217213 3.307 7.318 12.610 -2.1701 -0.0903 0.1574 +68536TIP3 OH217214 8.941 10.388 11.973 -0.6753 -0.3735 0.3796 +68536TIP3 H117215 9.025 10.345 11.989 -0.2112 0.6407 0.8279 +68536TIP3 H217216 8.893 10.328 11.917 1.2162 -0.0429 -1.7392 +68537TIP3 OH217217 7.065 7.901 8.326 -0.2814 0.3244 -0.2414 +68537TIP3 H117218 7.095 7.895 8.235 0.7334 -1.1368 0.1565 +68537TIP3 H217219 6.985 7.850 8.328 -0.9338 1.3100 -0.5430 +68538TIP3 OH217220 8.944 7.464 7.120 0.3213 -0.0034 -0.3461 +68538TIP3 H117221 8.851 7.451 7.103 0.3064 0.3692 -0.5577 +68538TIP3 H217222 8.980 7.496 7.037 1.3826 -3.7112 -1.4804 +68539TIP3 OH217223 8.424 10.065 10.319 0.1753 0.4535 0.0664 +68539TIP3 H117224 8.500 10.036 10.270 0.3489 -0.5582 0.8971 +68539TIP3 H217225 8.385 9.984 10.353 0.1240 1.1157 1.6719 +68540TIP3 OH217226 1.109 11.161 8.635 1.0160 0.3092 0.0448 +68540TIP3 H117227 1.014 11.149 8.633 0.6967 2.4489 0.7798 +68540TIP3 H217228 1.133 11.141 8.725 1.0410 1.2701 0.2517 +68541TIP3 OH217229 6.704 9.500 10.748 -0.3221 0.2154 -0.1236 +68541TIP3 H117230 6.671 9.410 10.758 -0.0998 0.0179 -1.1095 +68541TIP3 H217231 6.798 9.492 10.764 -0.0684 0.0085 -1.5791 +68542TIP3 OH217232 8.618 1.051 11.807 -0.4836 -0.1836 -0.5629 +68542TIP3 H117233 8.607 1.101 11.727 2.9909 1.3379 -0.2728 +68542TIP3 H217234 8.585 1.109 11.876 2.8374 1.6943 -0.3120 +68543TIP3 OH217235 5.170 9.900 10.380 0.6562 0.2535 0.0930 +68543TIP3 H117236 5.092 9.910 10.327 0.3512 0.9585 0.6628 +68543TIP3 H217237 5.146 9.836 10.447 0.3763 0.8606 0.5902 +68544TIP3 OH217238 10.527 11.031 12.194 -0.0172 -0.3679 0.0261 +68544TIP3 H117239 10.590 11.058 12.126 -1.0090 0.2792 -0.6646 +68544TIP3 H217240 10.465 11.104 12.199 -0.3139 -0.6832 1.2033 +68545TIP3 OH217241 0.287 2.875 10.345 -0.2620 0.2876 0.9026 +68545TIP3 H117242 0.363 2.820 10.358 1.2173 1.8241 -0.6017 +68545TIP3 H217243 0.284 2.932 10.422 -0.7177 -0.6260 1.5851 +68546TIP3 OH217244 2.403 10.036 11.147 -0.2890 0.5215 0.3269 +68546TIP3 H117245 2.328 10.046 11.089 -0.7345 1.6879 1.0714 +68546TIP3 H217246 2.390 9.950 11.188 -0.5913 0.2089 -0.4111 +68547TIP3 OH217247 1.815 7.149 11.617 0.8563 0.1565 0.5115 +68547TIP3 H117248 1.800 7.242 11.598 0.3731 -0.1874 -0.9450 +68547TIP3 H217249 1.858 7.148 11.703 -1.6262 1.5762 1.8874 +68548TIP3 OH217250 8.378 0.950 14.365 -0.3294 -0.0483 0.0517 +68548TIP3 H117251 8.313 1.004 14.320 0.6705 -0.3100 -1.7916 +68548TIP3 H217252 8.432 1.012 14.413 -0.9089 0.3161 0.2414 +68549TIP3 OH217253 10.773 0.520 13.265 -0.7586 0.5502 0.6954 +68549TIP3 H117254 10.818 0.604 13.271 -0.5399 0.3514 2.1400 +68549TIP3 H217255 10.828 0.468 13.206 -0.3260 1.0760 0.6287 +68550TIP3 OH217256 2.023 5.049 15.806 -0.4092 -0.4481 -0.4454 +68550TIP3 H117257 2.110 5.029 15.841 -1.0602 -0.5630 1.1582 +68550TIP3 H217258 2.036 5.128 15.753 1.0694 -1.6584 -2.0459 +68551TIP3 OH217259 0.946 3.462 8.014 -0.1632 0.1317 0.3925 +68551TIP3 H117260 0.895 3.542 8.000 2.8464 1.8149 -2.4069 +68551TIP3 H217261 0.950 3.421 7.928 -0.1264 -2.1679 1.4090 +68552TIP3 OH217262 1.675 1.151 11.056 0.1317 0.1268 0.0948 +68552TIP3 H117263 1.676 1.246 11.067 1.1203 0.0050 1.1768 +68552TIP3 H217264 1.667 1.138 10.961 -1.0106 1.2699 0.0079 +68553TIP3 OH217265 10.768 5.188 14.059 -0.0284 -0.8512 -0.3116 +68553TIP3 H117266 10.768 5.195 13.963 1.5559 0.4468 -0.2547 +68553TIP3 H217267 10.850 5.143 14.080 -0.2773 -0.9630 0.4589 +68554TIP3 OH217268 3.358 4.153 14.276 0.4780 0.5142 -0.2856 +68554TIP3 H117269 3.278 4.100 14.280 0.9786 -0.2594 -0.1827 +68554TIP3 H217270 3.419 4.099 14.226 0.7707 1.3289 -0.8276 +68555TIP3 OH217271 2.919 3.789 15.380 0.6537 -0.1721 -0.7436 +68555TIP3 H117272 2.974 3.748 15.447 -2.2914 -1.3369 1.1940 +68555TIP3 H217273 2.919 3.725 15.308 0.8646 -0.7185 -0.2714 +68556TIP3 OH217274 4.046 10.807 16.261 -0.2613 -0.3419 0.4894 +68556TIP3 H117275 4.039 10.892 16.217 0.2561 -0.3366 0.4117 +68556TIP3 H217276 4.039 10.827 16.354 -0.8368 -0.2935 0.4379 +68557TIP3 OH217277 5.522 0.354 10.797 -0.2828 0.6011 -0.6058 +68557TIP3 H117278 5.442 0.360 10.743 -0.0354 -0.0774 -1.0520 +68557TIP3 H217279 5.533 0.443 10.832 -2.1172 0.3381 0.7614 +68558TIP3 OH217280 4.259 9.402 12.401 0.7980 -0.7201 0.4793 +68558TIP3 H117281 4.271 9.440 12.314 -0.6456 -0.0052 0.5711 +68558TIP3 H217282 4.227 9.313 12.384 0.8887 -0.7174 0.2863 +68559TIP3 OH217283 2.042 4.979 12.868 1.0038 0.0869 0.3293 +68559TIP3 H117284 1.961 4.940 12.901 0.3918 -0.7922 -2.0132 +68559TIP3 H217285 2.034 5.072 12.889 -0.0195 -0.1929 1.2647 +68560TIP3 OH217286 0.667 10.295 11.282 0.2464 0.5702 0.6746 +68560TIP3 H117287 0.655 10.322 11.191 -0.0566 -1.9795 -0.1379 +68560TIP3 H217288 0.589 10.244 11.303 1.5608 -1.3287 1.3174 +68561TIP3 OH217289 5.860 3.965 9.805 -0.2435 0.0104 0.6700 +68561TIP3 H117290 5.863 3.911 9.727 0.2745 1.2873 -0.2246 +68561TIP3 H217291 5.877 4.054 9.774 -0.1003 0.5618 2.2184 +68562TIP3 OH217292 7.302 9.678 12.551 -0.7479 0.1052 -0.0423 +68562TIP3 H117293 7.311 9.584 12.536 0.5457 -0.1858 2.0699 +68562TIP3 H217294 7.385 9.715 12.521 -0.4036 0.2536 1.0540 +68563TIP3 OH217295 6.644 6.349 12.211 0.4551 0.1883 0.2256 +68563TIP3 H117296 6.576 6.415 12.196 -0.1229 -0.2823 0.6728 +68563TIP3 H217297 6.674 6.324 12.124 0.1840 0.5491 0.0281 +68564TIP3 OH217298 5.181 10.862 9.139 0.0990 0.1120 0.2294 +68564TIP3 H117299 5.185 10.767 9.142 -1.9780 -0.0340 0.0394 +68564TIP3 H217300 5.164 10.889 9.229 0.1643 0.2539 0.2007 +68565TIP3 OH217301 7.013 4.924 9.852 -0.4696 0.3858 0.0835 +68565TIP3 H117302 7.016 4.843 9.903 -1.4316 0.9380 1.0499 +68565TIP3 H217303 6.920 4.938 9.836 -0.4937 2.3075 1.5883 +68566TIP3 OH217304 10.444 10.651 10.797 -0.2950 0.5233 -0.6433 +68566TIP3 H117305 10.408 10.701 10.871 3.5559 -0.6304 2.3710 +68566TIP3 H217306 10.397 10.568 10.799 1.2430 -0.4264 2.2884 +68567TIP3 OH217307 10.527 10.184 9.369 0.1804 -0.6163 0.6776 +68567TIP3 H117308 10.437 10.173 9.399 -0.9549 -1.7170 -2.6983 +68567TIP3 H217309 10.545 10.107 9.315 1.5246 1.5510 -2.2719 +68568TIP3 OH217310 5.317 2.938 10.446 0.1834 -0.3487 0.0748 +68568TIP3 H117311 5.281 2.861 10.490 -0.8575 -0.6398 -1.2229 +68568TIP3 H217312 5.370 2.901 10.375 1.2154 0.1243 0.5751 +68569TIP3 OH217313 4.309 10.866 15.590 0.1520 -0.0024 0.1936 +68569TIP3 H117314 4.306 10.778 15.552 0.4532 -0.0427 0.2584 +68569TIP3 H217315 4.315 10.924 15.515 1.4878 -0.1191 0.1928 +68570TIP3 OH217316 4.696 5.954 14.086 -0.0031 0.1673 0.2082 +68570TIP3 H117317 4.689 5.860 14.103 0.5989 0.0675 -0.0546 +68570TIP3 H217318 4.631 5.994 14.143 0.0733 -0.3707 0.6841 +68571TIP3 OH217319 6.176 10.341 12.548 -0.4976 -0.1838 -0.4037 +68571TIP3 H117320 6.110 10.389 12.498 -0.2152 -0.3535 -0.9536 +68571TIP3 H217321 6.219 10.286 12.483 -0.5674 -0.9064 0.1517 +68572TIP3 OH217322 6.975 9.664 15.183 0.3442 -0.4311 0.1708 +68572TIP3 H117323 7.025 9.593 15.142 -1.1013 -0.8526 -0.9608 +68572TIP3 H217324 6.938 9.713 15.110 1.1172 1.4035 0.9420 +68573TIP3 OH217325 7.292 4.666 11.983 0.2956 -0.1128 -1.0064 +68573TIP3 H117326 7.197 4.665 11.969 0.2063 -4.5780 -1.3604 +68573TIP3 H217327 7.302 4.694 12.074 -1.0724 2.7147 -1.6041 +68574TIP3 OH217328 3.183 10.097 14.713 0.8276 -0.1148 -0.4548 +68574TIP3 H117329 3.116 10.030 14.727 0.0630 0.8829 0.9451 +68574TIP3 H217330 3.266 10.050 14.716 0.4262 -0.8383 2.3058 +68575TIP3 OH217331 3.799 11.347 7.599 0.1812 0.2126 0.1377 +68575TIP3 H117332 3.885 11.305 7.598 0.0727 -0.0740 1.2627 +68575TIP3 H217333 3.754 11.307 7.673 -0.4496 1.3055 0.3610 +68576TIP3 OH217334 8.272 9.413 14.057 0.0432 -0.5144 0.5071 +68576TIP3 H117335 8.292 9.325 14.026 2.6236 -0.3389 1.4201 +68576TIP3 H217336 8.222 9.453 13.986 0.7391 -1.9949 -0.8800 +68577TIP3 OH217337 0.899 11.303 12.742 0.3223 -0.2657 -0.1410 +68577TIP3 H117338 0.821 11.294 12.797 -1.1056 -0.2036 -2.0534 +68577TIP3 H217339 0.958 11.234 12.773 0.0366 0.4381 2.1232 +68578TIP3 OH217340 2.571 7.785 14.139 0.1717 -0.0504 -0.9214 +68578TIP3 H117341 2.593 7.858 14.081 1.2695 2.0092 1.8723 +68578TIP3 H217342 2.654 7.738 14.150 0.2329 0.2018 -0.2523 +68579TIP3 OH217343 5.776 7.344 14.894 0.1010 0.1805 -0.2496 +68579TIP3 H117344 5.767 7.333 14.988 0.7230 -1.1644 -0.3307 +68579TIP3 H217345 5.870 7.352 14.879 -0.0492 1.3133 -0.6726 +68580TIP3 OH217346 9.248 2.435 13.163 0.1644 -0.0100 0.5639 +68580TIP3 H117347 9.252 2.474 13.076 -0.2122 -0.5361 0.3098 +68580TIP3 H217348 9.191 2.494 13.213 1.0721 0.7775 0.7210 +68581TIP3 OH217349 7.988 0.959 15.372 -0.1330 0.7232 -0.1000 +68581TIP3 H117350 8.026 0.879 15.408 -2.1026 0.7281 2.2621 +68581TIP3 H217351 8.047 1.029 15.401 -0.1680 0.4286 0.7146 +68582TIP3 OH217352 8.540 11.532 10.830 -0.7683 -0.6529 0.7213 +68582TIP3 H117353 8.496 11.589 10.893 0.9734 1.4493 0.2101 +68582TIP3 H217354 8.600 11.591 10.783 -0.5916 -2.4905 -1.5609 +68583TIP3 OH217355 7.706 3.514 12.881 0.2485 -0.2332 -0.0858 +68583TIP3 H117356 7.714 3.587 12.942 0.5550 -1.7741 1.8412 +68583TIP3 H217357 7.769 3.450 12.914 -0.2606 -1.4972 -1.4963 +68584TIP3 OH217358 0.923 0.316 8.607 -0.1762 -0.1175 -0.1435 +68584TIP3 H117359 0.987 0.258 8.566 -1.5449 -0.1268 -2.3756 +68584TIP3 H217360 0.882 0.262 8.675 -1.0138 -1.6187 -1.7807 +68585TIP3 OH217361 11.221 1.167 14.058 0.2962 -0.2810 0.1748 +68585TIP3 H117362 11.210 1.210 13.973 -0.7597 1.1218 0.9707 +68585TIP3 H217363 11.315 1.172 14.075 0.2996 1.0749 -0.1210 +68586TIP3 OH217364 2.467 10.810 10.704 0.2499 0.1898 0.2338 +68586TIP3 H117365 2.523 10.887 10.711 0.7046 -0.0959 -0.2083 +68586TIP3 H217366 2.522 10.744 10.662 -0.3290 -0.1831 0.0523 +68587TIP3 OH217367 11.664 4.457 10.094 0.0834 -0.0000 -0.6530 +68587TIP3 H117368 11.586 4.403 10.104 -0.6664 1.1640 0.0646 +68587TIP3 H217369 11.736 4.401 10.120 -0.3033 -1.5974 -2.7479 +68588TIP3 OH217370 2.939 10.439 13.495 0.6017 -0.1216 0.6708 +68588TIP3 H117371 2.850 10.405 13.487 0.4225 0.7341 -2.1796 +68588TIP3 H217372 2.930 10.516 13.550 -0.8882 1.1461 -1.1884 +68589TIP3 OH217373 0.695 0.750 12.008 0.1410 0.2594 -0.0369 +68589TIP3 H117374 0.654 0.768 11.923 -1.0571 -0.2830 0.3968 +68589TIP3 H217375 0.636 0.791 12.072 1.5099 1.4692 0.5129 +68590TIP3 OH217376 7.200 3.410 14.339 0.5547 1.0319 -0.2625 +68590TIP3 H117377 7.284 3.455 14.352 1.1438 -0.0128 -0.3336 +68590TIP3 H217378 7.204 3.335 14.399 -0.3049 0.9402 -0.3132 +68591TIP3 OH217379 6.329 4.816 11.803 0.2652 -0.2237 0.0524 +68591TIP3 H117380 6.296 4.793 11.717 0.3055 -1.2630 0.3051 +68591TIP3 H217381 6.252 4.850 11.849 0.3574 0.8394 -0.5523 +68592TIP3 OH217382 5.904 7.005 11.573 -0.3621 0.3048 0.7613 +68592TIP3 H117383 5.935 6.947 11.642 0.9063 -0.6095 -0.5422 +68592TIP3 H217384 5.983 7.046 11.538 -1.1815 2.5515 1.3551 +68593TIP3 OH217385 5.875 6.770 14.777 -0.1201 0.3613 0.0222 +68593TIP3 H117386 5.853 6.701 14.840 0.2657 0.1538 -0.0684 +68593TIP3 H217387 5.818 6.751 14.702 0.5258 -0.3206 -0.3073 +68594TIP3 OH217388 2.245 1.304 8.609 0.2233 -0.2249 0.3648 +68594TIP3 H117389 2.169 1.255 8.577 1.5024 0.6318 -4.7140 +68594TIP3 H217390 2.311 1.237 8.627 -0.3834 -0.7333 0.7430 +68595TIP3 OH217391 6.397 10.586 15.036 -0.6828 -0.0528 0.4249 +68595TIP3 H117392 6.408 10.605 14.942 0.0888 1.2466 0.7445 +68595TIP3 H217393 6.486 10.590 15.071 -0.8004 -1.8105 1.0193 +68596TIP3 OH217394 7.602 7.486 15.089 0.3266 -0.0696 0.3295 +68596TIP3 H117395 7.626 7.544 15.017 -4.5251 -0.1363 -1.7275 +68596TIP3 H217396 7.559 7.542 15.153 0.2992 -0.6858 0.8686 +68597TIP3 OH217397 7.462 6.250 13.004 -0.1834 0.1821 0.0342 +68597TIP3 H117398 7.405 6.193 12.952 -0.5489 0.9395 -0.4193 +68597TIP3 H217399 7.478 6.325 12.947 1.2474 0.0002 0.1726 +68598TIP3 OH217400 4.839 7.833 15.806 -0.0618 -0.5858 -0.2016 +68598TIP3 H117401 4.791 7.798 15.881 -0.0016 -1.5918 -0.6155 +68598TIP3 H217402 4.849 7.759 15.746 2.3628 -0.5462 0.0310 +68599TIP3 OH217403 0.902 5.946 8.409 0.1496 -0.1731 -0.3074 +68599TIP3 H117404 0.953 5.920 8.486 1.5132 -0.0841 -1.1484 +68599TIP3 H217405 0.892 5.866 8.358 -1.3567 -0.3812 0.2702 +68600TIP3 OH217406 9.716 7.074 8.166 0.4048 -0.3134 0.3185 +68600TIP3 H117407 9.646 7.076 8.101 0.5437 -0.6015 0.1569 +68600TIP3 H217408 9.709 6.988 8.207 -0.5825 0.3800 1.6886 +68601TIP3 OH217409 2.315 6.317 11.207 0.8516 -0.2549 0.2915 +68601TIP3 H117410 2.310 6.368 11.288 0.6848 -0.9778 0.7412 +68601TIP3 H217411 2.389 6.355 11.160 0.5587 0.5891 0.4888 +68602TIP3 OH217412 7.917 10.000 10.564 -0.0521 -0.2427 -0.2719 +68602TIP3 H117413 7.852 9.947 10.610 -0.4684 1.1908 0.8628 +68602TIP3 H217414 7.995 9.945 10.560 -0.2933 -0.7619 1.3665 +68603TIP3 OH217415 5.226 2.388 12.700 -0.2321 0.1681 0.5770 +68603TIP3 H117416 5.155 2.448 12.721 0.7829 1.1456 1.3695 +68603TIP3 H217417 5.300 2.446 12.680 0.2131 -0.8141 -0.7396 +68604TIP3 OH217418 2.108 6.676 12.761 0.1390 -0.3013 0.2983 +68604TIP3 H117419 2.200 6.689 12.781 1.0121 -0.9587 -2.7294 +68604TIP3 H217420 2.078 6.762 12.730 -0.0418 -0.2735 0.5541 +68605TIP3 OH217421 9.934 1.353 14.246 -0.5773 -0.1192 -0.1771 +68605TIP3 H117422 9.880 1.360 14.324 -1.4135 1.1249 -0.8427 +68605TIP3 H217423 9.966 1.442 14.230 2.6966 -0.9473 0.8659 +68606TIP3 OH217424 2.950 11.184 14.013 0.3018 -0.4146 0.1011 +68606TIP3 H117425 2.993 11.118 13.960 0.3716 -1.2469 1.1553 +68606TIP3 H217426 3.022 11.233 14.054 0.2587 0.7268 -1.1350 +68607TIP3 OH217427 11.073 8.276 14.672 0.2113 -0.3695 -0.1685 +68607TIP3 H117428 10.988 8.270 14.628 0.1272 -0.1955 -0.0268 +68607TIP3 H217429 11.105 8.185 14.673 -1.1066 -0.8959 2.0498 +68608TIP3 OH217430 9.251 2.421 11.071 -0.7082 0.9006 0.0503 +68608TIP3 H117431 9.174 2.383 11.030 1.3142 -1.2117 -2.1515 +68608TIP3 H217432 9.318 2.419 11.003 2.1221 -0.1157 2.6033 +68609TIP3 OH217433 2.214 1.320 9.752 0.0963 -0.0868 -0.2345 +68609TIP3 H117434 2.249 1.232 9.763 0.2974 -0.0415 -0.5062 +68609TIP3 H217435 2.281 1.379 9.786 -0.7489 -0.1053 1.5556 +68610TIP3 OH217436 2.222 1.880 15.894 0.3596 -0.0708 0.0965 +68610TIP3 H117437 2.127 1.880 15.883 0.2863 1.5443 0.4998 +68610TIP3 H217438 2.253 1.951 15.837 0.8199 2.6070 3.3837 +68611TIP3 OH217439 0.401 4.209 9.647 -0.1888 -0.0101 -0.0036 +68611TIP3 H117440 0.378 4.150 9.575 1.0133 -0.4303 -0.0663 +68611TIP3 H217441 0.325 4.208 9.704 -1.1652 0.3069 -1.2502 +68612TIP3 OH217442 0.915 7.859 14.464 0.4521 -0.1449 -0.3454 +68612TIP3 H117443 0.949 7.771 14.445 0.5298 0.3691 -3.0526 +68612TIP3 H217444 0.824 7.856 14.437 -0.0730 0.1482 1.2891 +68613TIP3 OH217445 1.192 9.785 13.716 0.2969 -0.1116 0.6840 +68613TIP3 H117446 1.260 9.780 13.782 -1.3758 0.5315 2.5405 +68613TIP3 H217447 1.114 9.748 13.757 -0.3991 -1.3396 -1.5587 +68614TIP3 OH217448 5.329 1.559 9.774 -0.2116 0.4890 0.1350 +68614TIP3 H117449 5.391 1.588 9.841 -0.2707 -1.0033 0.8657 +68614TIP3 H217450 5.370 1.480 9.737 -0.9778 0.3448 -0.4179 +68615TIP3 OH217451 10.641 11.694 14.811 -0.1596 0.6131 0.1657 +68615TIP3 H117452 10.549 11.698 14.835 -0.2184 3.2716 -0.2742 +68615TIP3 H217453 10.658 11.600 14.798 -2.8983 0.0889 -0.2468 +68616TIP3 OH217454 7.872 10.132 16.178 -0.0811 0.4732 -0.0576 +68616TIP3 H117455 7.885 10.212 16.126 -1.3742 -0.0897 -1.3197 +68616TIP3 H217456 7.815 10.159 16.249 -0.2748 0.7368 -0.3107 +68617TIP3 OH217457 0.982 6.004 11.244 0.6593 0.2216 0.7003 +68617TIP3 H117458 0.897 5.969 11.271 0.4079 0.0536 -0.2828 +68617TIP3 H217459 1.046 5.952 11.292 0.2275 -0.2017 0.8191 +68618TIP3 OH217460 8.356 8.989 12.025 -0.3721 0.4555 0.0091 +68618TIP3 H117461 8.280 8.951 11.983 0.5227 -0.0115 -1.2566 +68618TIP3 H217462 8.348 8.964 12.117 -0.9210 -0.9402 -0.4040 +68619TIP3 OH217463 2.753 2.093 10.989 0.4460 -0.1221 -0.0396 +68619TIP3 H117464 2.821 2.144 10.945 -0.2745 0.9671 0.0799 +68619TIP3 H217465 2.686 2.157 11.013 0.3864 -0.8343 1.8291 +68620TIP3 OH217466 10.315 2.351 14.546 0.2495 0.0478 -0.0849 +68620TIP3 H117467 10.261 2.418 14.587 -0.2367 -0.1877 -0.3416 +68620TIP3 H217468 10.360 2.308 14.619 -1.6627 -1.3001 0.3699 +68621TIP3 OH217469 7.222 9.475 11.048 0.0831 0.2895 -0.3760 +68621TIP3 H117470 7.261 9.400 11.004 1.0417 1.7612 -2.1711 +68621TIP3 H217471 7.295 9.535 11.064 -0.7654 1.1656 0.3796 +68622TIP3 OH217472 3.268 2.740 14.443 -0.1726 0.6306 -0.2978 +68622TIP3 H117473 3.348 2.721 14.491 0.7382 -0.1934 -2.0597 +68622TIP3 H217474 3.273 2.833 14.421 0.4718 0.5121 -0.6726 +68623TIP3 OH217475 11.055 8.674 11.349 0.4809 -0.1797 -0.0930 +68623TIP3 H117476 11.084 8.752 11.396 2.0314 0.1421 -1.4664 +68623TIP3 H217477 10.995 8.630 11.409 0.5760 1.3896 1.2200 +68624TIP3 OH217478 1.530 1.597 14.705 -0.5701 0.7227 0.1447 +68624TIP3 H117479 1.497 1.651 14.776 -2.7259 1.6079 -1.4198 +68624TIP3 H217480 1.545 1.658 14.633 -2.0551 -0.5529 -1.3331 +68625TIP3 OH217481 11.533 6.922 12.756 0.3074 -0.3918 0.1384 +68625TIP3 H117482 11.444 6.957 12.747 0.6285 0.1323 -1.3126 +68625TIP3 H217483 11.521 6.838 12.799 -0.8647 -0.1908 0.2540 +68626TIP3 OH217484 0.901 4.416 14.451 -0.4953 0.2973 -0.0592 +68626TIP3 H117485 0.920 4.510 14.440 -1.0072 0.4780 0.5304 +68626TIP3 H217486 0.977 4.372 14.412 -1.2056 0.8972 -2.2647 +68627TIP3 OH217487 7.812 8.761 12.993 -0.4309 0.2132 -0.0788 +68627TIP3 H117488 7.742 8.704 13.027 0.6186 -1.0455 0.0694 +68627TIP3 H217489 7.770 8.846 12.980 -1.8516 -0.3668 0.5131 +68628TIP3 OH217490 9.510 5.016 9.801 -0.1092 0.1440 0.4885 +68628TIP3 H117491 9.460 4.937 9.785 -0.5730 0.7409 -1.1327 +68628TIP3 H217492 9.580 5.015 9.736 1.0103 0.1578 1.6498 +68629TIP3 OH217493 9.063 8.663 10.726 -0.1807 -0.7166 -0.4118 +68629TIP3 H117494 9.022 8.689 10.644 0.0407 -0.9586 -0.6021 +68629TIP3 H217495 9.157 8.666 10.707 0.1602 3.3387 1.0054 +68630TIP3 OH217496 7.549 1.212 10.889 -0.2700 -0.1637 0.2934 +68630TIP3 H117497 7.587 1.279 10.831 0.3062 0.4064 1.2995 +68630TIP3 H217498 7.456 1.209 10.864 -0.0482 0.1159 -0.6093 +68631TIP3 OH217499 10.031 10.661 11.930 -0.0059 0.7894 0.1347 +68631TIP3 H117500 10.088 10.665 12.006 -0.2758 0.3575 0.3628 +68631TIP3 H217501 9.952 10.617 11.961 1.0926 -2.3723 -1.0932 +68632TIP3 OH217502 9.457 2.265 10.036 0.3848 -0.1532 0.5817 +68632TIP3 H117503 9.462 2.353 10.073 -0.6466 1.1714 -2.1521 +68632TIP3 H217504 9.370 2.233 10.059 0.8630 -0.6265 1.8171 +68633TIP3 OH217505 11.374 2.186 9.250 -0.3438 0.3820 -0.0021 +68633TIP3 H117506 11.334 2.159 9.332 -1.5550 -0.7212 -0.9145 +68633TIP3 H217507 11.301 2.210 9.193 0.2411 -1.2883 -1.5706 +68634TIP3 OH217508 8.808 10.105 9.274 0.0940 -0.2713 -0.0997 +68634TIP3 H117509 8.766 10.190 9.270 -0.3318 -0.5267 -1.4351 +68634TIP3 H217510 8.785 10.071 9.361 1.3754 1.4976 0.9950 +68635TIP3 OH217511 1.947 3.598 11.135 0.2375 -0.2589 -0.1623 +68635TIP3 H117512 1.997 3.550 11.068 -1.1189 1.5611 -2.6496 +68635TIP3 H217513 1.856 3.593 11.105 -0.3254 1.2056 1.1856 +68636TIP3 OH217514 3.892 5.161 14.440 -0.1409 -0.1909 0.1216 +68636TIP3 H117515 3.898 5.127 14.350 0.5230 -1.4087 0.6037 +68636TIP3 H217516 3.927 5.250 14.433 0.1348 -0.3536 -0.7912 +68637TIP3 OH217517 6.498 1.019 7.583 -0.2830 0.6161 0.5813 +68637TIP3 H117518 6.579 0.972 7.600 0.0119 1.4257 1.5535 +68637TIP3 H217519 6.432 0.972 7.633 -0.3871 0.0495 -0.0826 +68638TIP3 OH217520 3.246 4.723 14.179 0.0534 0.1217 -0.4650 +68638TIP3 H117521 3.259 4.642 14.229 -0.4610 0.6253 0.5113 +68638TIP3 H217522 3.312 4.719 14.110 -0.2099 -1.3149 -0.6694 +68639TIP3 OH217523 9.214 10.024 9.999 -0.2289 0.2831 0.3976 +68639TIP3 H117524 9.282 9.969 9.958 -1.6616 -1.2229 -0.0783 +68639TIP3 H217525 9.260 10.104 10.025 1.4831 -0.2134 -0.9208 +68640TIP3 OH217526 8.207 11.665 13.713 0.0030 -0.6076 -0.1480 +68640TIP3 H117527 8.125 11.715 13.714 0.3174 -0.0571 -1.0117 +68640TIP3 H217528 8.187 11.585 13.762 -1.0537 -0.4833 -0.3546 +68641TIP3 OH217529 7.909 10.492 11.800 -0.6659 0.6204 0.2417 +68641TIP3 H117530 7.968 10.418 11.789 0.2805 1.5007 -0.8436 +68641TIP3 H217531 7.829 10.466 11.754 -1.3826 -0.7925 2.1691 +68642TIP3 OH217532 1.463 1.434 14.929 -0.0156 -0.0677 -0.8092 +68642TIP3 H117533 1.443 1.509 14.986 -3.0133 -1.1814 -0.1828 +68642TIP3 H217534 1.468 1.472 14.841 1.3775 1.2242 -0.2061 +68643TIP3 OH217535 5.633 0.762 14.061 -0.0604 0.2709 -0.0545 +68643TIP3 H117536 5.563 0.717 14.109 0.2380 0.0503 0.1806 +68643TIP3 H217537 5.688 0.691 14.028 -2.4486 0.0616 -4.3171 +68644TIP3 OH217538 11.197 11.621 11.644 0.0513 -0.0318 -1.2147 +68644TIP3 H117539 11.291 11.639 11.649 -0.3840 2.2015 -0.1927 +68644TIP3 H217540 11.161 11.693 11.592 -1.4410 0.6661 0.6800 +68645TIP3 OH217541 11.102 8.559 9.827 0.8120 0.4747 -0.3257 +68645TIP3 H117542 11.013 8.560 9.863 1.2574 2.5784 0.8709 +68645TIP3 H217543 11.091 8.583 9.735 -0.0108 -1.3895 -0.7549 +68646TIP3 OH217544 2.058 0.891 12.684 -0.8915 -0.7893 -0.5422 +68646TIP3 H117545 2.105 0.972 12.668 -1.6485 -0.1621 0.2768 +68646TIP3 H217546 2.114 0.842 12.744 -1.6432 0.3595 1.1852 +68647TIP3 OH217547 10.089 1.819 14.294 -0.0053 0.2079 -0.4090 +68647TIP3 H117548 10.101 1.727 14.318 1.4010 0.5388 0.2717 +68647TIP3 H217549 9.994 1.832 14.294 -0.1873 -1.0175 0.3650 +68648TIP3 OH217550 9.429 2.547 11.841 -0.0994 -0.1545 -0.2977 +68648TIP3 H117551 9.488 2.487 11.885 -2.0398 -2.8252 -1.0902 +68648TIP3 H217552 9.364 2.491 11.798 -0.4013 2.3848 -3.5805 +68649TIP3 OH217553 6.197 4.477 11.531 0.3359 0.5138 -0.4091 +68649TIP3 H117554 6.133 4.510 11.594 -0.2238 -0.8191 -0.2453 +68649TIP3 H217555 6.281 4.484 11.577 -0.0238 -0.1292 0.3736 +68650TIP3 OH217556 5.167 2.011 13.514 -0.1127 0.0612 0.1287 +68650TIP3 H117557 5.137 1.933 13.561 -3.0326 0.0514 -1.4981 +68650TIP3 H217558 5.188 2.074 13.583 0.2825 -1.4508 1.4449 +68651TIP3 OH217559 2.682 8.187 15.104 -0.6198 -0.3027 -0.2910 +68651TIP3 H117560 2.707 8.106 15.149 1.7531 0.8550 0.6935 +68651TIP3 H217561 2.625 8.232 15.167 1.0278 0.3842 0.7775 +68652TIP3 OH217562 10.855 10.813 15.707 -0.0204 -0.2308 -0.0459 +68652TIP3 H117563 10.761 10.831 15.700 0.3375 1.3694 -1.4171 +68652TIP3 H217564 10.894 10.898 15.724 1.2373 -0.8315 0.1641 +68653TIP3 OH217565 7.714 7.613 10.584 -0.6656 0.0632 -0.1307 +68653TIP3 H117566 7.751 7.665 10.513 -1.0787 0.6462 0.0757 +68653TIP3 H217567 7.708 7.673 10.658 -1.8433 -0.0497 -0.1068 +68654TIP3 OH217568 3.605 1.198 8.404 0.2863 0.2722 -0.0721 +68654TIP3 H117569 3.681 1.227 8.454 -0.0195 0.7918 0.0979 +68654TIP3 H217570 3.602 1.256 8.328 0.3374 -0.0574 -0.3274 +68655TIP3 OH217571 2.562 9.389 10.249 0.5197 -0.3375 0.4820 +68655TIP3 H117572 2.504 9.466 10.254 1.9046 0.7578 0.2159 +68655TIP3 H217573 2.525 9.328 10.313 -0.7167 0.4824 0.5871 +68656TIP3 OH217574 8.639 10.603 9.704 0.4116 0.1453 0.3621 +68656TIP3 H117575 8.711 10.561 9.751 0.3222 -0.7523 -0.2605 +68656TIP3 H217576 8.560 10.561 9.738 0.3745 -0.8964 -0.9047 +68657TIP3 OH217577 4.386 4.405 15.204 0.3375 0.2004 0.4927 +68657TIP3 H117578 4.295 4.422 15.178 0.7644 -0.2464 -1.4600 +68657TIP3 H217579 4.417 4.488 15.240 -0.1210 1.1317 -1.1454 +68658TIP3 OH217580 2.071 7.355 12.982 -0.1321 -0.4640 0.4938 +68658TIP3 H117581 2.137 7.286 12.982 0.3238 -0.0378 0.0939 +68658TIP3 H217582 2.025 7.344 12.899 -0.7269 -0.9025 0.8726 +68659TIP3 OH217583 4.529 10.105 14.622 -0.1138 -0.1088 -0.0965 +68659TIP3 H117584 4.592 10.050 14.576 1.5910 1.4077 0.2858 +68659TIP3 H217585 4.445 10.060 14.612 0.2086 -0.1454 -4.2253 +68660TIP3 OH217586 3.474 0.223 16.511 0.0684 0.7287 -0.4798 +68660TIP3 H117587 3.393 0.262 16.544 0.9117 0.4838 2.1050 +68660TIP3 H217588 3.468 0.232 16.416 -3.6496 -0.6462 -0.5383 +68661TIP3 OH217589 4.622 7.255 11.746 -0.2383 -0.0097 0.5605 +68661TIP3 H117590 4.670 7.320 11.695 0.7732 -0.9754 0.2370 +68661TIP3 H217591 4.580 7.305 11.816 -0.1668 1.0889 -0.1660 +68662TIP3 OH217592 5.792 5.056 9.550 -0.0686 -0.4257 -0.2833 +68662TIP3 H117593 5.741 5.066 9.469 -0.8124 -0.2703 0.2030 +68662TIP3 H217594 5.786 4.963 9.570 0.5100 -0.5521 -0.6518 +68663TIP3 OH217595 10.232 2.938 14.316 0.0807 0.5850 -0.3474 +68663TIP3 H117596 10.300 2.941 14.249 1.0898 1.0991 0.6738 +68663TIP3 H217597 10.277 2.957 14.397 -1.4261 1.7585 0.2636 +68664TIP3 OH217598 9.860 3.014 7.449 0.1950 1.0236 -0.2525 +68664TIP3 H117599 9.851 3.077 7.520 1.3437 -0.2658 1.0985 +68664TIP3 H217600 9.849 2.928 7.490 -0.4630 0.2758 -1.8765 +68665TIP3 OH217601 4.728 3.905 13.909 0.2249 -0.4494 -0.4590 +68665TIP3 H117602 4.671 3.832 13.884 -0.4863 0.0079 -0.1976 +68665TIP3 H217603 4.696 3.932 13.995 0.6839 -0.0302 -0.4173 +68666TIP3 OH217604 7.146 11.635 14.458 -0.0309 0.0094 -0.2522 +68666TIP3 H117605 7.051 11.630 14.461 0.0149 -0.6984 1.4049 +68666TIP3 H217606 7.165 11.720 14.420 -1.3508 0.8326 0.8346 +68667TIP3 OH217607 7.466 8.653 12.017 -0.0073 0.6066 0.0357 +68667TIP3 H117608 7.451 8.559 12.032 1.5155 0.4033 0.4782 +68667TIP3 H217609 7.399 8.679 11.955 0.2442 -1.0549 -0.9883 +68668TIP3 OH217610 9.095 11.371 9.700 -0.3359 -0.2652 0.4602 +68668TIP3 H117611 9.091 11.275 9.708 -1.2836 -0.1311 1.7656 +68668TIP3 H217612 9.031 11.403 9.763 -2.7653 1.1392 -2.4815 +68669TIP3 OH217613 9.003 6.414 10.763 -0.0694 0.6440 -0.0016 +68669TIP3 H117614 9.065 6.423 10.692 0.1772 0.0444 0.1343 +68669TIP3 H217615 8.919 6.398 10.720 0.2592 -0.7762 -0.1470 +68670TIP3 OH217616 7.032 7.265 9.022 -0.0182 -0.0067 -0.0011 +68670TIP3 H117617 7.015 7.177 9.054 -1.2934 1.0056 2.4430 +68670TIP3 H217618 6.990 7.269 8.936 -1.5912 -1.2389 0.6692 +68671TIP3 OH217619 3.871 6.127 14.787 -0.3543 0.6027 0.1937 +68671TIP3 H117620 3.874 6.097 14.696 0.6240 0.7077 0.1758 +68671TIP3 H217621 3.799 6.190 14.789 -0.8330 0.0910 -0.3404 +68672TIP3 OH217622 3.427 4.592 12.398 0.0745 -0.1328 -0.6587 +68672TIP3 H117623 3.339 4.629 12.388 -0.8543 -0.8012 3.4012 +68672TIP3 H217624 3.418 4.502 12.366 -1.1095 -0.5721 0.8029 +68673TIP3 OH217625 0.081 9.043 10.005 -0.1339 0.4026 -0.2743 +68673TIP3 H117626 0.024 9.049 10.081 0.9093 -0.8512 0.6676 +68673TIP3 H217627 0.025 9.009 9.935 -1.5636 3.2958 -0.6596 +68674TIP3 OH217628 11.103 7.392 11.134 0.0476 0.1224 0.1344 +68674TIP3 H117629 11.103 7.320 11.196 -0.6742 -0.8665 -0.9608 +68674TIP3 H217630 11.099 7.471 11.188 1.7690 -0.5858 1.4011 +68675TIP3 OH217631 6.300 10.614 12.432 -0.7109 0.2377 0.2301 +68675TIP3 H117632 6.310 10.703 12.467 -2.6195 0.1356 1.2063 +68675TIP3 H217633 6.210 10.590 12.455 -0.6080 -1.5190 -1.0384 +68676TIP3 OH217634 4.848 1.025 8.098 0.0701 0.2050 0.3401 +68676TIP3 H117635 4.798 0.943 8.103 0.2072 0.1645 1.3899 +68676TIP3 H217636 4.823 1.063 8.014 -1.4261 -0.0162 0.6489 +68677TIP3 OH217637 9.999 1.368 16.178 0.3606 -0.1217 0.1326 +68677TIP3 H117638 9.913 1.405 16.158 0.5025 0.7080 0.9787 +68677TIP3 H217639 10.059 1.415 16.121 0.1990 -1.1959 -0.9766 +68678TIP3 OH217640 10.294 0.878 11.779 -0.2214 0.3046 -0.8064 +68678TIP3 H117641 10.322 0.966 11.804 -1.1760 0.8670 -1.6275 +68678TIP3 H217642 10.278 0.884 11.685 -0.2412 -0.7689 -0.8846 +68679TIP3 OH217643 9.113 5.111 14.357 0.1216 -0.1647 -0.1714 +68679TIP3 H117644 9.083 5.140 14.271 -0.0963 -0.9386 -0.3644 +68679TIP3 H217645 9.054 5.039 14.380 -0.7324 0.9211 1.2482 +68680TIP3 OH217646 10.010 2.953 14.099 0.0880 -0.0008 0.0119 +68680TIP3 H117647 9.962 3.009 14.160 0.6018 0.1629 0.2750 +68680TIP3 H217648 10.029 2.873 14.149 -1.6864 -0.9349 -0.7375 +68681TIP3 OH217649 0.126 8.053 11.862 0.1947 -0.2469 -0.5431 +68681TIP3 H117650 0.197 8.037 11.925 -1.7731 -0.8825 1.6758 +68681TIP3 H217651 0.061 8.103 11.912 -1.8809 -1.6077 -1.7396 +68682TIP3 OH217652 6.552 2.365 15.276 0.1364 0.7930 -0.0726 +68682TIP3 H117653 6.518 2.365 15.366 2.0225 0.1001 0.7191 +68682TIP3 H217654 6.647 2.368 15.288 0.5249 -1.3276 -1.9995 +68683TIP3 OH217655 7.746 1.962 11.162 0.5079 0.3727 -0.7781 +68683TIP3 H117656 7.663 1.980 11.117 0.5862 2.2162 -0.2789 +68683TIP3 H217657 7.800 1.919 11.096 -0.7566 -0.6813 -1.1731 +68684TIP3 OH217658 0.663 2.263 15.344 -0.1826 0.9230 0.0802 +68684TIP3 H117659 0.600 2.330 15.369 0.8704 2.7685 -1.8969 +68684TIP3 H217660 0.737 2.311 15.307 0.6362 -1.3033 -1.4345 +68685TIP3 OH217661 2.867 8.885 13.127 -0.3350 0.4088 0.3061 +68685TIP3 H117662 2.782 8.845 13.106 -0.8160 1.3737 0.3810 +68685TIP3 H217663 2.899 8.920 13.044 -0.9085 1.7150 0.6167 +68686TIP3 OH217664 3.726 4.175 10.560 -0.2298 -0.3111 -0.1831 +68686TIP3 H117665 3.787 4.195 10.631 1.1399 -2.0856 -0.7609 +68686TIP3 H217666 3.695 4.087 10.579 -1.0280 -0.2176 -0.9867 +68687TIP3 OH217667 0.508 2.950 10.569 -0.0707 0.4256 0.3772 +68687TIP3 H117668 0.532 3.041 10.582 -1.4038 0.9314 -0.5620 +68687TIP3 H217669 0.539 2.929 10.481 0.7467 -0.2163 0.8033 +68688TIP3 OH217670 6.539 4.133 12.598 0.1664 0.2593 -0.5399 +68688TIP3 H117671 6.487 4.062 12.634 0.2489 -0.3431 -1.5531 +68688TIP3 H217672 6.476 4.188 12.552 0.0930 0.8840 0.3055 +68689TIP3 OH217673 7.591 5.922 15.878 -0.5789 -0.5176 -0.0259 +68689TIP3 H117674 7.517 5.910 15.818 0.5046 0.9251 -1.7396 +68689TIP3 H217675 7.591 5.842 15.932 -2.4609 -1.2197 -0.9715 +68690TIP3 OH217676 0.718 4.900 8.922 -0.1270 0.3394 0.3643 +68690TIP3 H117677 0.747 4.987 8.894 0.3814 0.0475 -0.0562 +68690TIP3 H217678 0.654 4.916 8.991 -1.4022 1.1042 -0.9468 +68691TIP3 OH217679 11.308 10.940 12.982 0.1064 -1.0326 0.3137 +68691TIP3 H117680 11.384 10.996 12.968 -1.0462 0.8293 1.2003 +68691TIP3 H217681 11.286 10.907 12.894 0.5040 0.3140 -0.3129 +68692TIP3 OH217682 1.513 1.577 14.325 0.5757 0.1017 -0.5058 +68692TIP3 H117683 1.528 1.609 14.236 1.6791 -0.6179 -0.6032 +68692TIP3 H217684 1.500 1.656 14.378 0.0601 0.5415 -1.2784 +68693TIP3 OH217685 4.108 6.621 12.900 0.4015 0.5434 -0.1508 +68693TIP3 H117686 4.032 6.575 12.938 0.2082 0.9096 -0.0849 +68693TIP3 H217687 4.070 6.675 12.831 0.5568 0.9784 0.1008 +68694TIP3 OH217688 0.847 3.438 14.316 -0.3973 0.1631 -0.3615 +68694TIP3 H117689 0.838 3.394 14.401 -0.4121 -0.6346 -0.7699 +68694TIP3 H217690 0.762 3.427 14.273 -1.0980 2.3779 0.3425 +68695TIP3 OH217691 10.987 6.896 10.246 -0.3590 -0.2157 -0.1334 +68695TIP3 H117692 10.980 6.831 10.316 0.0203 -0.4646 -0.3255 +68695TIP3 H217693 11.021 6.974 10.289 0.7997 -0.6660 -0.2198 +68696TIP3 OH217694 3.372 9.005 11.902 0.3824 0.2241 0.4871 +68696TIP3 H117695 3.365 9.073 11.969 -2.3123 -0.3495 0.9002 +68696TIP3 H217696 3.306 9.029 11.837 1.8026 -0.1483 -1.1672 +68697TIP3 OH217697 5.683 11.134 13.133 0.2501 0.3265 0.7277 +68697TIP3 H117698 5.627 11.084 13.074 1.2388 -0.6854 0.6163 +68697TIP3 H217699 5.651 11.224 13.126 0.2037 0.1879 -1.1814 +68698TIP3 OH217700 9.200 9.903 7.919 0.0435 0.6819 -0.2597 +68698TIP3 H117701 9.180 9.814 7.949 0.3755 0.1842 -1.4506 +68698TIP3 H217702 9.294 9.913 7.935 -0.0373 0.9207 0.0909 +68699TIP3 OH217703 4.807 1.599 12.911 0.3537 -0.3975 -0.5211 +68699TIP3 H117704 4.755 1.678 12.926 -1.6089 -1.6318 -0.4389 +68699TIP3 H217705 4.829 1.568 12.998 1.0244 -0.0229 -0.5507 +68700TIP3 OH217706 4.880 6.868 8.962 0.0529 0.4436 0.5522 +68700TIP3 H117707 4.912 6.851 9.051 -0.2966 1.5199 0.8985 +68700TIP3 H217708 4.895 6.962 8.948 -0.8424 0.5005 -0.1391 +68701TIP3 OH217709 10.396 4.447 12.831 0.0193 -0.0733 -0.2323 +68701TIP3 H117710 10.425 4.513 12.894 0.0289 0.8906 -1.2120 +68701TIP3 H217711 10.369 4.373 12.884 1.8769 -0.0464 0.8273 +68702TIP3 OH217712 5.781 0.329 13.452 0.0501 -0.1785 0.6534 +68702TIP3 H117713 5.770 0.284 13.369 -0.0744 -0.4983 0.8413 +68702TIP3 H217714 5.846 0.276 13.500 -0.0409 -0.1181 0.8450 +68703TIP3 OH217715 1.872 3.463 8.775 0.1663 0.1423 -0.0001 +68703TIP3 H117716 1.853 3.542 8.826 -1.2594 -0.9793 1.3174 +68703TIP3 H217717 1.795 3.451 8.720 1.0304 0.4664 -1.3458 +68704TIP3 OH217718 8.656 5.724 10.830 0.1749 0.4251 -0.5490 +68704TIP3 H117719 8.711 5.769 10.893 3.3656 -0.2072 -2.6342 +68704TIP3 H217720 8.618 5.794 10.776 -1.2281 0.8671 0.9294 +68705TIP3 OH217721 0.640 3.925 8.534 0.4922 -0.6360 0.0210 +68705TIP3 H117722 0.570 3.950 8.595 1.3650 -0.3823 0.9573 +68705TIP3 H217723 0.628 3.831 8.521 -0.8192 -0.3579 -0.8970 +68706TIP3 OH217724 0.723 9.929 10.301 0.2055 0.0709 0.0507 +68706TIP3 H117725 0.664 10.002 10.284 -0.4564 -0.7239 -1.1302 +68706TIP3 H217726 0.666 9.857 10.327 0.5174 -0.9802 -1.9872 +68707TIP3 OH217727 0.343 5.089 14.708 0.0381 -0.0020 0.2516 +68707TIP3 H117728 0.276 5.030 14.672 0.9593 -1.2331 0.4884 +68707TIP3 H217729 0.359 5.056 14.796 0.4950 0.6905 0.4364 +68708TIP3 OH217730 1.421 2.877 10.073 0.2269 0.0610 0.3424 +68708TIP3 H117731 1.388 2.820 10.003 -0.3918 1.5398 -0.6270 +68708TIP3 H217732 1.344 2.923 10.105 1.0107 2.4344 -0.8912 +68709TIP3 OH217733 6.148 6.172 9.433 0.4809 0.1493 0.3769 +68709TIP3 H117734 6.214 6.120 9.478 -0.0214 -0.4556 0.4259 +68709TIP3 H217735 6.095 6.108 9.386 -0.2515 0.5978 0.5714 +68710TIP3 OH217736 9.519 2.611 13.251 -0.2472 0.0170 -0.0452 +68710TIP3 H117737 9.591 2.642 13.197 -0.6581 0.7893 -0.1692 +68710TIP3 H217738 9.451 2.585 13.188 -0.1136 -0.6343 0.0709 +68711TIP3 OH217739 9.121 7.065 15.238 0.0126 -0.1810 0.0705 +68711TIP3 H117740 9.204 7.018 15.228 -0.8942 -1.4634 -1.9919 +68711TIP3 H217741 9.100 7.055 15.331 1.6276 -0.7425 0.4227 +68712TIP3 OH217742 2.636 10.726 14.566 0.0233 0.3771 -0.7527 +68712TIP3 H117743 2.680 10.807 14.538 0.6719 0.0726 -0.6420 +68712TIP3 H217744 2.650 10.723 14.661 0.0370 0.1216 -0.7619 +68713TIP3 OH217745 6.480 9.570 16.343 0.2311 -0.0087 -0.0089 +68713TIP3 H117746 6.535 9.605 16.413 -0.6329 0.1773 0.5837 +68713TIP3 H217747 6.398 9.546 16.386 -0.0401 -0.5929 -0.8232 +68714TIP3 OH217748 6.974 9.412 13.832 0.3198 0.2645 -0.1376 +68714TIP3 H117749 6.908 9.460 13.782 -0.3649 1.1316 1.5172 +68714TIP3 H217750 7.033 9.480 13.864 1.6141 -0.4363 -0.9853 +68715TIP3 OH217751 11.199 1.172 14.639 0.1150 -0.0654 0.1855 +68715TIP3 H117752 11.125 1.232 14.652 -0.3269 -0.0565 -1.9649 +68715TIP3 H217753 11.163 1.101 14.586 1.5629 -0.1678 -0.7241 +68716TIP3 OH217754 9.310 10.004 12.722 -0.2034 -0.6119 -0.1371 +68716TIP3 H117755 9.215 10.009 12.715 -0.0986 1.4102 -0.5736 +68716TIP3 H217756 9.341 10.014 12.632 0.4664 1.5356 0.2801 +68717TIP3 OH217757 7.608 6.383 15.938 -0.3451 0.2578 0.0282 +68717TIP3 H117758 7.524 6.426 15.955 -0.2957 1.3062 -2.0441 +68717TIP3 H217759 7.672 6.434 15.989 -0.8291 -0.0452 0.9677 +68718TIP3 OH217760 11.394 9.786 7.515 0.7220 -0.0715 0.2378 +68718TIP3 H117761 11.335 9.841 7.465 1.2307 0.1335 -0.1504 +68718TIP3 H217762 11.420 9.840 7.590 0.5773 -0.0886 0.3002 +68719TIP3 OH217763 11.094 8.276 15.642 0.0013 -0.4584 1.1759 +68719TIP3 H117764 11.110 8.350 15.702 -0.9952 0.1912 0.6654 +68719TIP3 H217765 11.041 8.313 15.572 1.0047 -1.2558 -0.0360 +68720TIP3 OH217766 9.856 1.049 8.382 0.0682 -0.1387 -0.2319 +68720TIP3 H117767 9.831 0.985 8.449 0.9839 -2.5278 -2.0214 +68720TIP3 H217768 9.780 1.055 8.324 0.0547 0.2828 -0.1754 +68721TIP3 OH217769 4.775 4.186 14.464 0.3226 0.1257 -0.8747 +68721TIP3 H117770 4.868 4.202 14.450 0.7630 -1.3193 0.1509 +68721TIP3 H217771 4.754 4.114 14.404 0.0045 0.1198 -0.7586 +68722TIP3 OH217772 3.781 4.889 12.533 -0.3835 -0.3267 -0.1442 +68722TIP3 H117773 3.778 4.863 12.441 -1.4891 0.7597 -0.4439 +68722TIP3 H217774 3.766 4.984 12.532 -0.5682 -0.3182 1.1593 +68723TIP3 OH217775 1.441 10.073 12.445 0.5048 -0.3507 0.2836 +68723TIP3 H117776 1.483 10.156 12.467 0.3292 -0.0950 -0.3281 +68723TIP3 H217777 1.348 10.086 12.464 0.4962 -0.4458 0.3073 +68724TIP3 OH217778 5.658 11.235 9.673 0.2106 -0.0267 0.5226 +68724TIP3 H117779 5.745 11.195 9.667 0.3204 0.3005 -0.1422 +68724TIP3 H217780 5.620 11.222 9.585 0.3451 1.5454 0.2080 +68725TIP3 OH217781 9.022 5.799 15.063 0.4548 0.4023 -0.5847 +68725TIP3 H117782 8.984 5.724 15.016 0.0359 1.1799 -1.5084 +68725TIP3 H217783 9.002 5.781 15.155 2.4634 -1.8275 -0.4766 +68726TIP3 OH217784 5.693 2.071 14.200 0.3018 0.2082 0.7738 +68726TIP3 H117785 5.627 2.126 14.159 1.3362 0.6221 -0.4257 +68726TIP3 H217786 5.711 2.112 14.284 0.4000 1.2041 0.2876 +68727TIP3 OH217787 7.282 2.637 14.079 -0.2705 0.5300 -0.6075 +68727TIP3 H117788 7.253 2.636 14.170 0.4474 -1.9487 -0.3310 +68727TIP3 H217789 7.361 2.691 14.080 -0.2425 0.4873 0.2406 +68728TIP3 OH217790 4.388 10.565 10.722 -0.6146 0.5656 -0.1544 +68728TIP3 H117791 4.446 10.641 10.715 -0.5026 0.4573 -0.4588 +68728TIP3 H217792 4.311 10.589 10.670 -1.6797 1.4473 1.7182 +68729TIP3 OH217793 5.760 5.632 15.312 0.2614 0.0205 -0.2508 +68729TIP3 H117794 5.718 5.717 15.326 0.6909 0.3554 -0.9410 +68729TIP3 H217795 5.732 5.606 15.224 -1.4460 -1.4794 0.6687 +68730TIP3 OH217796 4.579 6.554 13.055 0.0601 0.2908 -0.4074 +68730TIP3 H117797 4.589 6.590 13.143 -2.8007 2.3466 -0.7489 +68730TIP3 H217798 4.484 6.550 13.042 0.3806 -0.7509 -3.1028 +68731TIP3 OH217799 0.229 8.302 8.975 -0.5504 -0.0733 0.2230 +68731TIP3 H117800 0.319 8.300 9.008 -1.3868 -1.6592 2.6674 +68731TIP3 H217801 0.238 8.283 8.881 1.5603 -2.0923 0.7237 +68732TIP3 OH217802 9.408 2.828 11.814 0.0328 -0.2877 0.2435 +68732TIP3 H117803 9.494 2.861 11.787 0.4668 -1.4707 0.1244 +68732TIP3 H217804 9.418 2.733 11.815 -1.5873 -0.5020 -0.8233 +68733TIP3 OH217805 6.688 2.374 15.972 0.0565 0.4398 -0.4203 +68733TIP3 H117806 6.648 2.380 15.886 -2.0740 1.3136 0.5562 +68733TIP3 H217807 6.635 2.432 16.027 -0.8833 -2.6807 2.2733 +68734TIP3 OH217808 1.954 1.757 12.932 -0.1189 0.3660 -0.2633 +68734TIP3 H117809 2.013 1.799 12.869 -0.8701 0.4759 -0.9059 +68734TIP3 H217810 1.901 1.828 12.967 -1.0222 0.0566 -0.9503 +68735TIP3 OH217811 11.511 1.932 11.485 -0.1934 -0.5693 -0.0589 +68735TIP3 H117812 11.501 1.883 11.566 -0.3895 -1.1847 -0.4485 +68735TIP3 H217813 11.604 1.921 11.462 0.2143 0.7856 0.8090 +68736TIP3 OH217814 4.191 4.547 8.591 0.1651 -0.2347 0.3211 +68736TIP3 H117815 4.141 4.591 8.522 -1.6065 -0.6727 1.2921 +68736TIP3 H217816 4.136 4.474 8.618 1.5176 -0.9720 1.1664 +68737TIP3 OH217817 2.014 0.309 10.809 0.4582 0.3313 -0.6305 +68737TIP3 H117818 1.966 0.235 10.771 -0.6091 0.8590 -0.3292 +68737TIP3 H217819 1.994 0.305 10.902 2.3322 -0.4096 -0.1960 +68738TIP3 OH217820 4.883 1.958 10.704 -0.1107 0.0768 0.7139 +68738TIP3 H117821 4.943 2.011 10.757 -1.1359 0.4257 1.5660 +68738TIP3 H217822 4.921 1.959 10.617 0.9061 0.6303 1.1455 +68739TIP3 OH217823 7.968 7.206 10.125 -0.1729 0.0483 -0.1327 +68739TIP3 H117824 8.050 7.241 10.091 0.9273 -1.3956 0.9372 +68739TIP3 H217825 7.920 7.283 10.155 0.9673 0.8718 -0.3599 +68740TIP3 OH217826 5.091 8.679 8.844 0.1218 -0.3771 0.2251 +68740TIP3 H117827 5.157 8.745 8.821 0.5669 -1.3642 -1.5043 +68740TIP3 H217828 5.029 8.726 8.900 0.6065 1.4286 -0.6709 +68741TIP3 OH217829 8.986 2.980 12.258 0.3357 0.4000 0.1665 +68741TIP3 H117830 8.903 2.960 12.215 -1.1332 -0.5563 3.1888 +68741TIP3 H217831 9.050 2.923 12.215 -1.0583 -0.6188 -0.6103 +68742TIP3 OH217832 1.068 2.939 8.863 -0.4156 0.5720 0.3521 +68742TIP3 H117833 1.106 2.987 8.789 -0.1598 -0.3158 -0.1091 +68742TIP3 H217834 0.979 2.974 8.872 -0.5728 0.4286 -0.6075 +68743TIP3 OH217835 1.210 0.572 9.661 0.0040 0.0849 0.9799 +68743TIP3 H117836 1.177 0.481 9.660 -0.5032 0.2571 -0.3964 +68743TIP3 H217837 1.304 0.564 9.647 0.2047 -0.2868 2.3816 +68744TIP3 OH217838 7.152 4.186 9.504 -0.0473 -0.3899 0.4054 +68744TIP3 H117839 7.151 4.273 9.465 -2.4450 -0.9779 -1.0793 +68744TIP3 H217840 7.115 4.199 9.592 3.7971 0.6638 2.0964 +68745TIP3 OH217841 7.909 2.728 15.152 0.0109 0.7150 -0.4806 +68745TIP3 H117842 7.951 2.690 15.228 0.1779 0.7224 -0.5689 +68745TIP3 H217843 7.957 2.809 15.136 -0.0426 0.7286 -0.5750 +68746TIP3 OH217844 1.823 1.965 12.771 -0.0375 0.9393 0.3721 +68746TIP3 H117845 1.797 1.962 12.863 0.6557 -0.8674 0.5573 +68746TIP3 H217846 1.740 1.963 12.723 -0.3799 0.0140 0.9653 +68747TIP3 OH217847 4.790 7.217 15.343 0.1910 0.0269 0.7291 +68747TIP3 H117848 4.850 7.174 15.405 0.2610 0.9067 1.2902 +68747TIP3 H217849 4.825 7.196 15.257 0.8713 -0.1111 1.0312 +68748TIP3 OH217850 8.833 9.629 9.685 -0.6420 -0.0310 0.6133 +68748TIP3 H117851 8.914 9.627 9.633 -0.3000 -1.3756 1.1369 +68748TIP3 H217852 8.845 9.559 9.749 -2.6830 -1.0119 0.0081 +68749TIP3 OH217853 9.354 9.625 11.664 -0.0281 -0.3500 -0.2404 +68749TIP3 H117854 9.365 9.635 11.759 -1.5627 2.1090 -0.2272 +68749TIP3 H217855 9.282 9.685 11.642 1.8574 1.0511 -3.2978 +68750TIP3 OH217856 6.412 1.221 9.159 0.5255 -0.2750 -0.0076 +68750TIP3 H117857 6.493 1.241 9.207 -0.0072 0.1001 0.7600 +68750TIP3 H217858 6.342 1.253 9.216 -0.1976 -1.2378 -0.3330 +68751TIP3 OH217859 10.357 6.061 14.023 -0.1056 0.2598 -0.3062 +68751TIP3 H117860 10.364 6.056 13.928 -0.3275 -0.5374 -0.2900 +68751TIP3 H217861 10.417 5.994 14.056 -0.8923 -0.2858 0.0717 +68752TIP3 OH217862 4.469 1.673 12.268 -0.4547 -0.0614 -0.3673 +68752TIP3 H117863 4.420 1.663 12.350 -1.6817 1.3170 -0.8880 +68752TIP3 H217864 4.409 1.721 12.210 0.4806 -0.7870 -1.9928 +68753TIP3 OH217865 0.332 4.557 12.560 -0.1350 -0.0019 -0.1076 +68753TIP3 H117866 0.385 4.486 12.595 2.2947 0.6904 -2.1446 +68753TIP3 H217867 0.296 4.601 12.637 -1.3661 -3.0808 1.2151 +68754TIP3 OH217868 1.203 1.492 11.831 0.2927 0.0884 0.4160 +68754TIP3 H117869 1.245 1.564 11.877 -0.9439 0.4253 1.0484 +68754TIP3 H217870 1.246 1.490 11.745 0.5297 1.3976 0.4879 +68755TIP3 OH217871 3.400 11.116 14.746 -0.1896 -0.7331 -0.3790 +68755TIP3 H117872 3.422 11.141 14.836 2.4896 -2.6581 -0.3898 +68755TIP3 H217873 3.447 11.178 14.691 0.0616 -0.9875 -0.4491 +68756TIP3 OH217874 9.705 9.787 13.820 -0.3910 0.5019 -0.1807 +68756TIP3 H117875 9.735 9.870 13.856 1.6353 -0.2961 0.1289 +68756TIP3 H217876 9.737 9.786 13.730 -0.6952 0.1983 -0.2891 +68757TIP3 OH217877 0.321 7.195 12.734 -0.3214 0.4715 0.6377 +68757TIP3 H117878 0.275 7.278 12.725 0.2456 0.7093 -0.2655 +68757TIP3 H217879 0.253 7.131 12.753 -0.7425 1.1667 1.4917 +68758TIP3 OH217880 11.148 6.650 13.033 0.3957 0.0719 0.2206 +68758TIP3 H117881 11.164 6.715 13.102 1.2829 2.1984 -1.8548 +68758TIP3 H217882 11.071 6.683 12.986 -0.9267 -1.9742 0.8147 +68759TIP3 OH217883 6.778 7.705 8.404 0.5889 0.6409 0.2544 +68759TIP3 H117884 6.782 7.613 8.429 -0.0898 0.3245 -0.7100 +68759TIP3 H217885 6.750 7.751 8.483 0.3868 -0.0527 0.5946 +68760TIP3 OH217886 4.827 11.468 12.110 -0.4051 -0.0240 0.0087 +68760TIP3 H117887 4.805 11.419 12.031 3.2557 -2.4746 0.2562 +68760TIP3 H217888 4.873 11.545 12.078 0.6918 -0.7920 -0.3308 +68761TIP3 OH217889 1.148 0.401 8.219 -0.1572 -0.3924 0.6864 +68761TIP3 H117890 1.069 0.387 8.271 1.0529 -1.3613 2.3662 +68761TIP3 H217891 1.160 0.320 8.170 1.0175 -1.1771 2.2092 +68762TIP3 OH217892 7.346 0.509 12.831 -0.1128 -0.1045 0.6847 +68762TIP3 H117893 7.334 0.422 12.794 -0.1187 -0.3521 1.2698 +68762TIP3 H217894 7.316 0.502 12.921 0.5108 0.3270 0.9381 +68763TIP3 OH217895 1.934 3.321 14.993 0.2458 -0.6234 0.1995 +68763TIP3 H117896 1.844 3.314 15.026 0.1733 -1.1834 -0.0989 +68763TIP3 H217897 1.924 3.343 14.900 0.4124 -0.7912 0.1402 +68764TIP3 OH217898 1.083 7.196 12.226 -0.5081 0.5337 0.1039 +68764TIP3 H117899 1.153 7.251 12.191 0.2242 0.4186 1.3132 +68764TIP3 H217900 1.027 7.178 12.151 0.7300 0.6648 -0.8919 +68765TIP3 OH217901 8.662 7.082 14.806 -0.4303 0.4726 0.4429 +68765TIP3 H117902 8.739 7.123 14.767 -0.1730 0.7975 1.2730 +68765TIP3 H217903 8.651 7.000 14.758 1.1710 -0.1719 1.1178 +68766TIP3 OH217904 5.975 2.400 2.845 -0.0089 -0.1242 -0.5392 +68766TIP3 H117905 5.953 2.452 2.767 -2.1636 -1.3253 -0.7978 +68766TIP3 H217906 5.984 2.311 2.813 -2.8256 -0.9861 0.7675 +68767TIP3 OH217907 8.067 4.078 15.167 0.0071 0.4755 0.1074 +68767TIP3 H117908 8.061 4.164 15.208 0.6120 0.1172 0.9909 +68767TIP3 H217909 8.161 4.062 15.160 -0.0931 0.1903 -0.7251 +68768TIP3 OH217910 6.855 6.990 11.995 -0.4785 -0.3584 -0.3113 +68768TIP3 H117911 6.811 6.934 12.060 0.6037 -0.8839 -0.0133 +68768TIP3 H217912 6.888 7.064 12.046 -2.0319 0.6854 -0.7261 +68769TIP3 OH217913 8.266 7.018 15.926 0.2644 0.0161 0.8251 +68769TIP3 H117914 8.218 7.088 15.971 -1.9253 0.0494 -1.3956 +68769TIP3 H217915 8.228 6.937 15.960 -1.3027 0.0400 -0.7597 +68770TIP3 OH217916 4.650 2.109 14.256 0.3048 0.3740 -0.0927 +68770TIP3 H117917 4.623 2.021 14.280 -2.0217 0.8982 -0.5431 +68770TIP3 H217918 4.674 2.151 14.338 -1.1365 0.1085 0.4907 +68771TIP3 OH217919 11.139 5.434 11.645 0.4918 -0.5004 0.0424 +68771TIP3 H117920 11.161 5.345 11.620 1.2425 -0.3989 0.3175 +68771TIP3 H217921 11.046 5.431 11.669 0.2434 -0.9905 -0.9103 +68772TIP3 OH217922 3.532 9.232 15.287 0.3236 -0.8333 0.3531 +68772TIP3 H117923 3.603 9.262 15.344 1.1295 -0.6676 -0.7101 +68772TIP3 H217924 3.511 9.307 15.232 -0.8203 -0.8220 0.7677 +68773TIP3 OH217925 7.357 0.006 16.190 -0.8185 -0.0277 0.1668 +68773TIP3 H117926 7.284 0.043 16.141 0.6760 -0.2821 -2.5097 +68773TIP3 H217927 7.431 0.064 16.169 0.0287 -0.5010 1.7149 +68774TIP3 OH217928 0.204 9.783 9.142 -0.3096 0.6946 -0.0596 +68774TIP3 H117929 0.175 9.760 9.054 1.1841 1.0064 -0.6670 +68774TIP3 H217930 0.274 9.720 9.161 -0.5527 0.6905 0.8717 +68775TIP3 OH217931 2.280 8.149 8.016 0.2273 0.5789 0.3908 +68775TIP3 H117932 2.302 8.060 8.045 -0.9478 -0.4340 -1.5935 +68775TIP3 H217933 2.266 8.141 7.922 -1.1132 2.6277 0.3494 +68776TIP3 OH217934 8.143 7.053 13.172 -0.5093 -0.0565 -0.7395 +68776TIP3 H117935 8.208 7.122 13.154 0.4592 -0.5389 0.6737 +68776TIP3 H217936 8.089 7.050 13.094 2.2369 -0.7984 -2.7516 +68777TIP3 OH217937 4.583 10.751 16.035 -0.2073 -0.5627 0.3392 +68777TIP3 H117938 4.657 10.710 15.990 0.2027 -0.6622 1.0797 +68777TIP3 H217939 4.555 10.685 16.099 -0.9675 -0.5395 0.0397 +68778TIP3 OH217940 9.796 10.486 10.959 0.1124 0.3250 -0.3232 +68778TIP3 H117941 9.760 10.525 10.880 -0.1812 -1.3609 -1.0730 +68778TIP3 H217942 9.757 10.398 10.962 -0.1980 0.4917 1.9211 +68779TIP3 OH217943 5.231 2.902 13.878 -0.6071 0.4420 0.4978 +68779TIP3 H117944 5.234 2.889 13.783 -0.4630 0.8515 0.4435 +68779TIP3 H217945 5.141 2.929 13.895 -0.2431 1.8631 0.2703 +68780TIP3 OH217946 0.743 8.662 8.438 -0.1356 -0.7096 -0.6013 +68780TIP3 H117947 0.745 8.588 8.499 0.6338 -1.9699 -2.0942 +68780TIP3 H217948 0.828 8.705 8.450 0.0978 -1.0763 -0.8971 +68781TIP3 OH217949 9.944 0.755 14.939 -0.3300 -0.3170 0.2308 +68781TIP3 H117950 10.029 0.720 14.968 -0.2432 -0.5374 -0.2835 +68781TIP3 H217951 9.890 0.677 14.925 0.1234 -0.3351 -1.7339 +68782TIP3 OH217952 10.297 0.478 12.510 0.2806 -0.5071 -0.2675 +68782TIP3 H117953 10.359 0.439 12.571 0.7334 0.3263 -0.1867 +68782TIP3 H217954 10.350 0.535 12.454 -0.0003 -1.8086 -1.9391 +68783TIP3 OH217955 5.366 9.081 9.365 0.3848 0.1602 -0.2283 +68783TIP3 H117956 5.394 9.162 9.407 0.7386 -1.0301 1.9799 +68783TIP3 H217957 5.413 9.080 9.281 -0.1626 2.5116 -0.6215 +68784TIP3 OH217958 7.875 11.709 13.145 -0.0549 0.1999 0.3168 +68784TIP3 H117959 7.870 11.627 13.097 0.0913 0.2165 0.2739 +68784TIP3 H217960 7.874 11.683 13.238 0.6928 0.1069 0.3053 +68785TIP3 OH217961 6.573 2.126 10.086 -0.5180 0.3273 1.0424 +68785TIP3 H117962 6.499 2.084 10.042 0.5355 1.3669 -1.9091 +68785TIP3 H217963 6.629 2.053 10.113 -0.4922 -0.3296 -0.6967 +68786TIP3 OH217964 2.287 5.813 10.900 -0.0891 0.0366 0.5730 +68786TIP3 H117965 2.193 5.826 10.889 -0.1915 -1.2918 -0.4151 +68786TIP3 H217966 2.326 5.897 10.875 -1.0308 0.7603 1.5023 +68787TIP3 OH217967 6.603 11.538 15.163 -0.2981 0.1047 -0.0007 +68787TIP3 H117968 6.626 11.585 15.084 -0.0919 0.9567 0.5507 +68787TIP3 H217969 6.543 11.597 15.210 -0.8320 -0.6013 0.2399 +68788TIP3 OH217970 8.607 5.181 14.389 -0.1199 -0.5159 0.5493 +68788TIP3 H117971 8.588 5.168 14.482 1.8472 -1.8008 0.8490 +68788TIP3 H217972 8.544 5.124 14.344 -2.4706 1.6671 0.8961 +68789TIP3 OH217973 4.716 5.830 10.126 0.5482 -0.0075 -0.3555 +68789TIP3 H117974 4.631 5.852 10.089 0.3591 0.1627 0.1797 +68789TIP3 H217975 4.697 5.770 10.198 0.8578 0.2638 -0.0427 +68790TIP3 OH217976 10.194 2.915 12.475 0.2165 0.6975 0.0376 +68790TIP3 H117977 10.279 2.941 12.440 0.0929 1.6950 0.4505 +68790TIP3 H217978 10.131 2.960 12.418 -0.0185 0.5602 0.1887 +68791TIP3 OH217979 10.207 7.056 12.153 -0.5494 0.4185 -0.3506 +68791TIP3 H117980 10.297 7.029 12.134 -0.2271 0.9537 0.3567 +68791TIP3 H217981 10.184 7.113 12.079 0.1809 1.3562 0.1277 +68792TIP3 OH217982 10.470 4.379 9.238 -0.0373 -0.8231 -0.0309 +68792TIP3 H117983 10.390 4.346 9.279 -0.2450 -2.5885 -1.7372 +68792TIP3 H217984 10.494 4.455 9.291 -2.6951 -0.3872 0.6873 +68793TIP3 OH217985 2.765 6.598 14.823 0.1034 -0.1425 -0.1768 +68793TIP3 H117986 2.796 6.688 14.824 1.1715 -0.4669 1.3212 +68793TIP3 H217987 2.820 6.554 14.758 -0.4983 0.3041 -0.9906 +68794TIP3 OH217988 5.521 10.506 13.937 0.5701 -0.3882 -0.1367 +68794TIP3 H117989 5.576 10.434 13.905 -1.8112 -0.7843 -3.9948 +68794TIP3 H217990 5.537 10.578 13.876 0.9166 1.5326 2.0790 +68795TIP3 OH217991 11.552 9.988 8.711 0.2710 -0.1102 0.4037 +68795TIP3 H117992 11.599 9.905 8.697 1.3469 0.4022 0.8609 +68795TIP3 H217993 11.512 10.007 8.626 0.8219 -0.6181 0.0227 +68796TIP3 OH217994 8.608 2.045 13.297 0.6827 -0.6690 -0.4788 +68796TIP3 H117995 8.545 2.104 13.255 -1.0289 -1.2920 1.0802 +68796TIP3 H217996 8.590 1.959 13.258 0.2686 -0.9244 0.2539 +68797TIP3 OH217997 1.682 3.303 12.223 -0.7808 -0.1169 -0.8903 +68797TIP3 H117998 1.670 3.342 12.309 1.1528 1.2034 -1.1701 +68797TIP3 H217999 1.716 3.215 12.241 -0.1068 0.2563 -0.2950 +68798TIP3 OH218000 0.299 7.976 10.509 -0.0884 -0.3614 -0.3282 +68798TIP3 H118001 0.312 7.934 10.424 1.9054 -1.2388 0.3422 +68798TIP3 H218002 0.334 7.913 10.572 1.3555 1.5473 0.8721 +68799TIP3 OH218003 5.509 4.333 12.973 0.3746 -0.4035 0.5471 +68799TIP3 H118004 5.519 4.389 12.896 -1.0552 -2.1872 -1.0145 +68799TIP3 H218005 5.419 4.345 13.001 0.0765 -1.7490 0.2665 +68800TIP3 OH218006 2.391 10.628 13.988 0.2112 0.0911 -0.1657 +68800TIP3 H118007 2.371 10.702 14.045 -0.4274 0.4374 -0.8161 +68800TIP3 H218008 2.463 10.583 14.031 0.6011 1.0833 0.2573 +68801TIP3 OH218009 7.478 3.215 11.154 0.5231 0.2057 -0.6664 +68801TIP3 H118010 7.402 3.170 11.191 1.5748 0.7966 2.5720 +68801TIP3 H218011 7.548 3.151 11.159 1.0295 0.7826 -0.1609 +68802TIP3 OH218012 0.148 8.114 13.332 0.5236 -0.1475 -0.9623 +68802TIP3 H118013 0.160 8.031 13.378 -2.5604 -0.0268 0.3019 +68802TIP3 H218014 0.227 8.164 13.353 1.9798 -2.3187 -0.9097 +68803TIP3 OH218015 3.031 3.857 11.177 0.0002 -0.2242 0.6674 +68803TIP3 H118016 3.120 3.887 11.159 0.0438 -0.3920 0.5957 +68803TIP3 H218017 3.021 3.778 11.123 -0.0399 -0.4535 1.0022 +68804TIP3 OH218018 3.270 5.349 14.779 0.4261 0.1068 -0.4398 +68804TIP3 H118019 3.315 5.292 14.717 0.9037 -1.1088 0.9396 +68804TIP3 H218020 3.180 5.315 14.781 0.6451 -0.4632 0.1902 +68805TIP3 OH218021 8.686 10.266 10.899 -0.1643 -0.5289 0.0336 +68805TIP3 H118022 8.615 10.291 10.958 -1.0526 2.5477 -2.0964 +68805TIP3 H218023 8.766 10.286 10.947 -0.8330 0.5103 0.7529 +68806TIP3 OH218024 5.305 1.054 12.474 -0.3940 -0.7322 0.2603 +68806TIP3 H118025 5.372 1.112 12.511 0.3153 -1.5164 0.2414 +68806TIP3 H218026 5.225 1.106 12.474 0.7274 1.1692 -2.1223 +68807TIP3 OH218027 2.570 9.315 12.134 -0.6225 0.0935 -0.0373 +68807TIP3 H118028 2.527 9.400 12.127 0.7827 0.8867 0.6215 +68807TIP3 H218029 2.555 9.288 12.224 -0.0529 0.2089 0.0933 +68808TIP3 OH218030 7.966 9.057 14.032 0.0070 -0.6768 0.3067 +68808TIP3 H118031 8.004 9.111 13.962 1.1453 -0.6566 0.9056 +68808TIP3 H218032 7.999 8.969 14.014 0.5734 -0.6141 0.9733 +68809TIP3 OH218033 2.215 7.082 9.522 0.1870 -0.2422 0.2012 +68809TIP3 H118034 2.172 7.153 9.569 0.9526 -0.3432 1.1031 +68809TIP3 H218035 2.294 7.121 9.485 0.2306 -0.4468 0.0751 +68810TIP3 OH218036 9.484 7.653 8.569 0.0504 -0.1808 -0.3383 +68810TIP3 H118037 9.521 7.572 8.533 2.3877 1.1344 -1.1474 +68810TIP3 H218038 9.515 7.655 8.660 -1.8457 -1.1948 0.3737 +68811TIP3 OH218039 9.169 6.794 13.803 -0.6970 -0.3801 -0.0152 +68811TIP3 H118040 9.132 6.768 13.718 0.4107 -0.6689 -0.4234 +68811TIP3 H218041 9.212 6.715 13.835 -1.4535 -0.3933 1.0329 +68812TIP3 OH218042 1.399 8.755 7.480 0.4476 1.0405 0.1329 +68812TIP3 H118043 1.312 8.734 7.512 0.3009 1.3744 -0.0398 +68812TIP3 H218044 1.412 8.847 7.504 -0.4422 1.9129 -2.4309 +68813TIP3 OH218045 6.920 7.507 15.415 -0.0517 -0.1330 -0.2519 +68813TIP3 H118046 6.827 7.530 15.403 0.0750 0.0695 -0.8958 +68813TIP3 H218047 6.923 7.413 15.401 -0.3985 -0.3971 1.2928 +68814TIP3 OH218048 8.545 10.979 12.815 -0.7962 -0.4695 -0.4755 +68814TIP3 H118049 8.459 10.963 12.774 -2.8106 2.1559 2.2634 +68814TIP3 H218050 8.573 11.063 12.779 0.1413 -0.8120 -0.5655 +68815TIP3 OH218051 3.510 0.534 10.092 0.1303 -0.1182 -0.5459 +68815TIP3 H118052 3.558 0.452 10.101 -2.6486 -1.6971 1.6590 +68815TIP3 H218053 3.447 0.517 10.023 0.7056 0.8726 -1.3417 +68816TIP3 OH218054 11.037 0.082 7.602 0.4071 -0.2561 -0.2918 +68816TIP3 H118055 11.001 0.168 7.625 -0.5816 -0.9783 1.0362 +68816TIP3 H218056 11.004 0.066 7.514 -1.6010 -0.3542 0.4259 +68817TIP3 OH218057 2.741 0.499 14.269 0.0532 -0.3223 -0.1366 +68817TIP3 H118058 2.678 0.548 14.216 -0.9802 -1.8031 -0.3357 +68817TIP3 H218059 2.823 0.547 14.259 -0.2488 -0.1527 -2.5715 +68818TIP3 OH218060 8.288 4.825 15.661 0.8090 0.1474 -0.2924 +68818TIP3 H118061 8.320 4.914 15.675 -0.3105 0.1799 3.2259 +68818TIP3 H218062 8.205 4.836 15.616 0.1789 1.0461 1.0088 +68819TIP3 OH218063 11.512 10.978 11.736 -0.2255 -0.3613 -0.6446 +68819TIP3 H118064 11.597 11.018 11.755 0.0343 -0.6528 -1.1769 +68819TIP3 H218065 11.533 10.897 11.691 -0.7990 0.0424 -1.6861 +68820TIP3 OH218066 5.999 6.218 12.031 0.0318 -0.1029 0.5284 +68820TIP3 H118067 6.022 6.309 12.049 -0.1910 0.3150 -1.1672 +68820TIP3 H218068 5.989 6.178 12.118 -0.5377 1.6371 1.2983 +68821TIP3 OH218069 5.217 2.853 14.981 0.0758 -0.4274 -0.0724 +68821TIP3 H118070 5.223 2.868 15.075 -1.3991 0.2288 -0.0498 +68821TIP3 H218071 5.303 2.821 14.956 0.7649 0.2413 1.3409 +68822TIP3 OH218072 1.792 0.536 13.457 0.2615 -0.0946 0.3831 +68822TIP3 H118073 1.867 0.596 13.453 1.1050 -1.1432 -0.1743 +68822TIP3 H218074 1.831 0.449 13.462 -0.9392 -0.6036 1.3918 +68823TIP3 OH218075 8.104 1.934 12.941 0.3713 -0.3191 -0.3589 +68823TIP3 H118076 8.034 1.868 12.937 0.1225 -0.0741 -0.0940 +68823TIP3 H218077 8.083 1.995 12.870 0.1998 -0.1349 -0.1527 +68824TIP3 OH218078 9.294 3.444 15.235 -0.7498 0.3601 -0.0224 +68824TIP3 H118079 9.356 3.406 15.174 -1.4455 0.0023 -0.5179 +68824TIP3 H218080 9.341 3.447 15.318 -0.7820 -1.8840 0.1187 +68825TIP3 OH218081 3.113 4.462 13.475 0.2799 -0.4386 -0.1304 +68825TIP3 H118082 3.171 4.534 13.449 -1.1395 0.7742 -0.0721 +68825TIP3 H218083 3.035 4.473 13.420 -1.0247 -0.3628 1.6316 +68826TIP3 OH218084 6.355 0.873 8.871 -0.0692 -0.3097 0.1589 +68826TIP3 H118085 6.370 0.957 8.827 0.5246 -0.7387 -0.4839 +68826TIP3 H218086 6.288 0.830 8.818 -2.3637 0.8310 1.9835 +68827TIP3 OH218087 8.119 1.258 8.638 -0.4487 0.3250 0.3159 +68827TIP3 H118088 8.124 1.216 8.724 -0.4634 0.9012 0.6016 +68827TIP3 H218089 8.098 1.349 8.657 -4.0171 -0.1906 -0.3908 +68828TIP3 OH218090 4.667 2.734 10.598 -0.0386 0.5295 0.2427 +68828TIP3 H118091 4.616 2.800 10.551 0.8635 2.7193 2.1089 +68828TIP3 H218092 4.758 2.750 10.571 0.0988 -0.5777 0.0209 +68829TIP3 OH218093 11.549 3.185 10.272 -0.5584 0.0060 -0.6861 +68829TIP3 H118094 11.505 3.119 10.324 1.1945 -1.1657 -0.6014 +68829TIP3 H218095 11.529 3.268 10.317 -0.6867 -0.7573 0.7368 +68830TIP3 OH218096 0.580 2.051 13.459 -0.2471 -0.3393 -0.4858 +68830TIP3 H118097 0.601 2.143 13.474 0.2649 -0.5951 0.4723 +68830TIP3 H218098 0.625 2.029 13.378 0.8357 -0.1074 0.0280 +68831TIP3 OH218099 11.501 9.818 10.473 0.0468 0.0387 -0.1994 +68831TIP3 H118100 11.408 9.799 10.489 -0.3306 2.0022 0.1630 +68831TIP3 H218101 11.521 9.891 10.531 1.2287 1.0661 -1.8089 +68832TIP3 OH218102 8.847 3.328 7.733 -0.2693 0.6528 0.5985 +68832TIP3 H118103 8.863 3.422 7.741 0.9047 0.5194 -0.0627 +68832TIP3 H218104 8.899 3.300 7.657 -2.4756 -0.0925 -0.7418 +68833TIP3 OH218105 1.503 2.702 14.424 0.2856 0.3445 -0.1315 +68833TIP3 H118106 1.590 2.664 14.440 -0.3685 -0.3289 2.1225 +68833TIP3 H218107 1.444 2.627 14.422 -0.7515 1.0193 2.3377 +68834TIP3 OH218108 1.154 9.142 11.707 0.3502 0.0853 -0.0791 +68834TIP3 H118109 1.211 9.119 11.634 1.4762 1.3241 0.3645 +68834TIP3 H218110 1.116 9.226 11.682 2.3361 1.5667 1.5604 +68835TIP3 OH218111 10.182 9.902 13.271 0.4101 0.3703 -0.0622 +68835TIP3 H118112 10.211 9.837 13.207 -1.5793 -0.2216 -0.4489 +68835TIP3 H218113 10.156 9.977 13.218 0.8575 0.7338 0.2341 +68836TIP3 OH218114 9.023 2.413 15.745 0.7094 0.0227 -0.5885 +68836TIP3 H118115 8.936 2.374 15.746 -0.0534 1.5640 -2.2423 +68836TIP3 H218116 9.067 2.376 15.822 -1.4272 -0.7041 0.3448 +68837TIP3 OH218117 4.478 9.875 14.043 0.2136 -0.3131 -0.0481 +68837TIP3 H118118 4.402 9.890 13.987 -0.7992 -0.9351 1.1070 +68837TIP3 H218119 4.535 9.950 14.027 -0.4253 -0.0682 -1.2737 +68838TIP3 OH218120 1.325 1.135 9.704 0.5893 0.1310 -0.4786 +68838TIP3 H118121 1.371 1.066 9.751 -0.4352 1.1298 2.2419 +68838TIP3 H218122 1.246 1.093 9.670 1.1270 -0.5209 -0.9408 +68839TIP3 OH218123 4.800 10.693 9.975 -0.4527 0.4531 -0.5656 +68839TIP3 H118124 4.735 10.762 9.963 0.4572 0.9360 -3.1859 +68839TIP3 H218125 4.766 10.642 10.049 -1.5139 3.2256 1.0024 +68840TIP3 OH218126 9.192 7.544 11.046 -0.0936 0.1876 -0.3947 +68840TIP3 H118127 9.123 7.583 10.994 1.3051 0.5073 -2.1186 +68840TIP3 H218128 9.233 7.479 10.988 -1.6711 -3.2764 1.9941 +68841TIP3 OH218129 4.578 8.994 9.983 -0.0707 -0.5488 -0.1171 +68841TIP3 H118130 4.625 9.077 9.989 0.3633 -0.8264 0.3315 +68841TIP3 H218131 4.493 9.018 9.946 0.0795 0.0837 -0.0685 +68842TIP3 OH218132 1.255 1.343 7.018 -0.0798 0.3483 -0.2582 +68842TIP3 H118133 1.226 1.317 7.106 -0.4507 0.7959 -0.2429 +68842TIP3 H218134 1.276 1.436 7.027 0.9005 0.1477 -0.3907 +68843TIP3 OH218135 5.817 5.658 11.617 0.3389 -0.1788 0.3981 +68843TIP3 H118136 5.839 5.723 11.550 -0.0713 0.3990 0.8158 +68843TIP3 H218137 5.864 5.687 11.695 -0.2617 -0.0837 0.7319 +68844TIP3 OH218138 0.889 0.301 14.578 0.1567 -0.2024 0.0021 +68844TIP3 H118139 0.932 0.261 14.502 -0.7152 0.6087 -0.9681 +68844TIP3 H218140 0.912 0.394 14.573 -1.9543 0.3475 -0.8133 +68845TIP3 OH218141 7.719 8.987 8.599 0.3766 -0.0917 0.4121 +68845TIP3 H118142 7.640 9.026 8.638 -0.0256 0.0370 -0.5101 +68845TIP3 H218143 7.725 8.901 8.641 0.4928 0.3969 1.4464 +68846TIP3 OH218144 4.855 10.006 12.625 -0.5402 0.0850 0.1805 +68846TIP3 H118145 4.884 9.954 12.700 0.0617 0.5870 0.2979 +68846TIP3 H218146 4.761 10.016 12.638 -0.4544 0.0907 0.8200 +68847TIP3 OH218147 9.737 3.047 12.586 0.0854 -0.4992 -0.4159 +68847TIP3 H118148 9.644 3.037 12.602 0.4671 -1.3828 1.6491 +68847TIP3 H218149 9.775 2.962 12.610 1.2251 -0.9279 -3.3302 +68848TIP3 OH218150 7.117 4.266 14.657 0.0302 -0.2120 -0.1590 +68848TIP3 H118151 7.083 4.350 14.625 -2.5917 -1.3911 -0.7678 +68848TIP3 H218152 7.059 4.200 14.619 1.8505 -2.3261 0.4775 +68849TIP3 OH218153 3.782 6.335 12.376 -0.3442 0.2125 0.3065 +68849TIP3 H118154 3.852 6.386 12.336 0.4024 0.6362 2.0572 +68849TIP3 H218155 3.785 6.251 12.331 1.6331 0.0501 0.6519 +68850TIP3 OH218156 8.486 4.215 14.482 -0.1575 0.1168 0.4835 +68850TIP3 H118157 8.468 4.121 14.483 0.1932 0.0427 1.9367 +68850TIP3 H218158 8.576 4.222 14.448 -0.8798 0.1061 -1.5709 +68851TIP3 OH218159 10.956 6.524 14.974 -0.1742 -0.5758 0.4230 +68851TIP3 H118160 11.023 6.591 14.985 0.0627 -0.8143 0.4543 +68851TIP3 H218161 10.879 6.571 14.944 0.1810 -0.3765 -0.1989 +68852TIP3 OH218162 8.212 10.989 11.891 0.0876 0.1159 -0.6493 +68852TIP3 H118163 8.177 11.017 11.975 0.1450 0.7527 -0.8339 +68852TIP3 H218164 8.191 10.895 11.886 0.1549 0.0543 0.1016 +68853TIP3 OH218165 8.119 8.457 8.936 -0.2582 -0.4967 -0.3173 +68853TIP3 H118166 8.129 8.402 8.858 1.6359 -3.5820 1.8560 +68853TIP3 H218167 8.046 8.417 8.984 0.3026 -0.3054 0.7147 +68854TIP3 OH218168 0.454 9.860 11.903 0.0297 -0.1525 0.3052 +68854TIP3 H118169 0.477 9.847 11.811 -0.1093 -0.5237 0.3203 +68854TIP3 H218170 0.476 9.777 11.945 -0.3052 -0.1314 0.5287 +68855TIP3 OH218171 5.601 2.782 12.624 0.1891 -0.0282 -0.1369 +68855TIP3 H118172 5.671 2.780 12.690 -1.9301 -1.6801 2.2745 +68855TIP3 H218173 5.555 2.864 12.639 1.5492 1.0952 -1.7744 +68856TIP3 OH218174 1.681 3.480 14.741 -0.0846 0.2646 0.0018 +68856TIP3 H118175 1.639 3.394 14.751 -0.7382 0.5411 -0.3022 +68856TIP3 H218176 1.635 3.536 14.803 1.7578 -0.0757 1.7666 +68857TIP3 OH218177 10.440 8.496 8.449 0.7799 -0.2047 0.1893 +68857TIP3 H118178 10.458 8.439 8.374 0.1910 -0.9367 0.5926 +68857TIP3 H218179 10.503 8.568 8.440 0.4694 -0.0882 -1.2090 +68858TIP3 OH218180 2.635 0.686 8.803 0.1749 0.0902 0.3002 +68858TIP3 H118181 2.664 0.686 8.894 -0.2675 -1.4316 0.4695 +68858TIP3 H218182 2.548 0.646 8.805 -0.4902 1.3945 -0.6282 +68859TIP3 OH218183 8.825 9.334 14.792 -0.8806 0.3889 -0.3279 +68859TIP3 H118184 8.806 9.240 14.803 1.9481 -0.0102 2.9162 +68859TIP3 H218185 8.882 9.338 14.715 -1.5351 -0.4346 -0.8785 +68860TIP3 OH218186 6.884 2.604 9.510 -0.3909 -0.1592 0.3674 +68860TIP3 H118187 6.866 2.687 9.552 -2.1830 0.2370 -1.0564 +68860TIP3 H218188 6.891 2.541 9.582 -2.1025 0.6897 1.3242 +68861TIP3 OH218189 7.370 3.870 14.535 -0.4419 -0.2210 -0.4207 +68861TIP3 H118190 7.350 3.841 14.624 0.3275 1.0453 0.1950 +68861TIP3 H218191 7.400 3.791 14.490 0.7734 -0.5919 0.9506 +68862TIP3 OH218192 3.452 5.567 8.824 0.5007 0.2996 -0.7556 +68862TIP3 H118193 3.533 5.610 8.797 -0.3731 1.2541 -1.9403 +68862TIP3 H218194 3.387 5.638 8.829 -0.5085 -0.5972 -0.8342 +68863TIP3 OH218195 7.196 5.691 10.020 0.0629 0.4395 0.4924 +68863TIP3 H118196 7.270 5.646 10.062 -0.0617 -0.2695 -0.0338 +68863TIP3 H218197 7.226 5.781 10.010 0.8046 0.1922 0.4233 +68864TIP3 OH218198 1.102 8.150 9.459 -0.0602 0.2580 -0.1426 +68864TIP3 H118199 1.068 8.120 9.375 -1.7645 -0.6855 0.8280 +68864TIP3 H218200 1.173 8.090 9.480 -0.3788 -0.2052 -0.3856 +68865TIP3 OH218201 8.107 9.679 11.085 -0.3588 -0.0823 -0.1404 +68865TIP3 H118202 8.109 9.646 10.995 -0.4239 0.8316 -0.4870 +68865TIP3 H218203 8.060 9.612 11.134 -0.6481 -0.4157 -0.8658 +68866TIP3 OH218204 9.915 3.680 9.837 0.2069 0.6856 -0.4208 +68866TIP3 H118205 9.845 3.630 9.794 -0.6815 -0.1388 1.8377 +68866TIP3 H218206 9.992 3.661 9.784 -0.6140 -1.0857 -1.0991 +68867TIP3 OH218207 10.533 6.957 9.639 0.1514 0.2184 -0.1258 +68867TIP3 H118208 10.519 6.928 9.548 -0.3956 1.7876 -0.5738 +68867TIP3 H218209 10.445 6.957 9.677 0.3734 -0.3828 0.4052 +68868TIP3 OH218210 0.664 3.515 11.146 -0.1377 -0.3020 -0.2788 +68868TIP3 H118211 0.585 3.495 11.196 0.1554 -2.8403 -0.6949 +68868TIP3 H218212 0.716 3.570 11.205 -1.9430 0.9981 0.1964 +68869TIP3 OH218213 10.650 2.014 15.378 -0.3228 0.0139 -0.0176 +68869TIP3 H118214 10.646 1.999 15.472 1.2021 0.0506 0.0784 +68869TIP3 H218215 10.734 1.976 15.351 -0.1849 1.0578 -1.1560 +68870TIP3 OH218216 10.710 5.138 13.379 0.2655 -0.4540 0.3083 +68870TIP3 H118217 10.779 5.204 13.383 -0.0714 -0.0062 -0.6731 +68870TIP3 H218218 10.654 5.168 13.307 -1.0985 -0.6515 1.2356 +68871TIP3 OH218219 8.360 5.067 10.327 0.4093 -0.0478 -0.0755 +68871TIP3 H118220 8.303 4.989 10.327 -0.6221 0.6785 1.2835 +68871TIP3 H218221 8.367 5.092 10.419 0.0778 1.9167 -0.5399 +68872TIP3 OH218222 7.864 3.942 13.113 -0.2469 -0.4307 0.1044 +68872TIP3 H118223 7.804 4.016 13.117 -1.0786 -1.0592 -0.1967 +68872TIP3 H218224 7.906 3.940 13.199 0.4649 0.9232 -0.1995 +68873TIP3 OH218225 2.495 0.283 11.577 0.3946 0.0857 -0.5464 +68873TIP3 H118226 2.531 0.226 11.510 1.3687 -0.6407 0.5594 +68873TIP3 H218227 2.426 0.230 11.619 2.2631 -0.9456 1.4542 +68874TIP3 OH218228 0.006 8.949 14.315 0.0602 -0.2376 -0.8415 +68874TIP3 H118229 0.037 8.901 14.239 -2.2586 0.6314 -2.4356 +68874TIP3 H218230 -0.036 9.027 14.279 -3.9940 -1.3340 0.9744 +68875TIP3 OH218231 0.867 6.428 14.139 0.1196 -0.6501 -0.1460 +68875TIP3 H118232 0.891 6.513 14.104 -0.5467 -0.1953 0.4757 +68875TIP3 H218233 0.873 6.439 14.234 -0.6637 -1.0834 -0.0391 +68876TIP3 OH218234 9.325 7.765 11.143 -0.2884 -0.0210 -0.1426 +68876TIP3 H118235 9.280 7.687 11.112 -1.4965 0.3704 0.5586 +68876TIP3 H218236 9.257 7.833 11.146 1.0195 1.5208 -2.2213 +68877TIP3 OH218237 4.278 0.934 9.502 -0.3330 -0.0650 -0.1110 +68877TIP3 H118238 4.323 1.018 9.509 0.7878 -0.6858 0.3457 +68877TIP3 H218239 4.185 0.957 9.501 -0.1018 1.0973 1.5561 +68878TIP3 OH218240 1.493 7.892 10.184 -0.2669 0.1169 0.4310 +68878TIP3 H118241 1.511 7.937 10.102 -0.1102 0.1779 0.4964 +68878TIP3 H218242 1.574 7.844 10.203 -1.4033 -2.5620 -1.1119 +68879TIP3 OH218243 2.333 7.878 9.827 -0.7761 -0.5153 -0.0253 +68879TIP3 H118244 2.418 7.879 9.783 -0.8884 -1.2555 -0.2819 +68879TIP3 H218245 2.336 7.952 9.888 -0.0319 -0.4080 -0.1816 +68880TIP3 OH218246 0.095 8.825 12.728 -0.3827 0.4073 0.6828 +68880TIP3 H118247 -0.000 8.824 12.737 -0.4991 -0.8456 -0.4645 +68880TIP3 H218248 0.111 8.838 12.635 0.6300 2.7849 1.1310 +68881TIP3 OH218249 9.197 5.946 10.900 -0.6345 -0.2636 0.2490 +68881TIP3 H118250 9.124 5.996 10.864 -1.4218 -0.2669 1.7195 +68881TIP3 H218251 9.223 5.995 10.979 0.3788 -0.7326 0.2218 +68882TIP3 OH218252 8.551 4.459 10.725 -0.1680 -0.6500 0.7697 +68882TIP3 H118253 8.516 4.547 10.714 0.4428 -0.5909 -1.1248 +68882TIP3 H218254 8.582 4.435 10.638 2.2976 -1.6147 1.8100 +68883TIP3 OH218255 2.799 10.758 8.316 -0.2563 -0.3953 0.3939 +68883TIP3 H118256 2.866 10.752 8.385 -0.4880 -2.2042 0.5149 +68883TIP3 H218257 2.744 10.681 8.331 -1.3655 0.1571 -0.7467 +68884TIP3 OH218258 7.783 9.198 14.164 -0.2235 -0.3096 0.0579 +68884TIP3 H118259 7.837 9.158 14.097 -1.8803 -1.5642 -0.5948 +68884TIP3 H218260 7.833 9.188 14.245 1.0554 -0.2815 -0.7065 +68885TIP3 OH218261 3.714 4.296 14.706 -0.2748 0.4473 0.0650 +68885TIP3 H118262 3.760 4.233 14.760 -1.0836 -0.0938 0.1493 +68885TIP3 H218263 3.622 4.289 14.734 -0.8643 -0.4093 -1.8702 +68886TIP3 OH218264 7.280 8.291 13.811 -0.1594 -0.1705 0.6779 +68886TIP3 H118265 7.216 8.221 13.799 -0.4983 0.2464 -0.0597 +68886TIP3 H218266 7.231 8.371 13.791 0.3375 0.2418 1.0818 +68887TIP3 OH218267 10.477 5.425 11.184 -0.4607 0.0578 0.1282 +68887TIP3 H118268 10.399 5.444 11.237 -0.3706 0.3908 0.1418 +68887TIP3 H218269 10.488 5.503 11.129 -1.2010 -0.7277 -1.1803 +68888TIP3 OH218270 6.721 9.909 8.406 0.4232 -0.8847 0.0172 +68888TIP3 H118271 6.781 9.936 8.475 0.0880 -1.5254 0.5748 +68888TIP3 H218272 6.718 9.983 8.346 0.4830 -0.1949 0.8492 +68889TIP3 OH218273 7.527 2.258 11.373 0.3147 -0.4766 -0.1894 +68889TIP3 H118274 7.537 2.197 11.300 2.3819 -0.0636 -0.3242 +68889TIP3 H218275 7.514 2.201 11.449 -1.5578 -0.9157 -0.7884 +68890TIP3 OH218276 9.921 11.161 8.475 -0.2022 -0.4180 0.1820 +68890TIP3 H118277 9.920 11.094 8.543 0.8925 -1.1391 -0.4802 +68890TIP3 H218278 9.859 11.129 8.409 -1.6144 0.5083 1.0159 +68891TIP3 OH218279 4.742 5.806 10.885 -0.4677 -0.0837 0.4702 +68891TIP3 H118280 4.791 5.726 10.900 0.8112 0.6944 0.5735 +68891TIP3 H218281 4.692 5.820 10.966 -0.8472 -0.8524 0.3785 +68892TIP3 OH218282 3.874 3.946 10.220 0.4348 -0.0733 0.1710 +68892TIP3 H118283 3.876 3.882 10.291 1.9603 0.6396 0.8123 +68892TIP3 H218284 3.959 3.991 10.226 1.5240 -1.3218 -3.3274 +68893TIP3 OH218285 2.347 8.418 9.309 -0.0557 0.3835 -0.4591 +68893TIP3 H118286 2.416 8.380 9.363 1.3509 2.1569 -0.9095 +68893TIP3 H218287 2.310 8.344 9.261 2.0376 -0.5403 -0.7449 +68894TIP3 OH218288 1.687 3.377 7.316 -0.1602 -0.0847 -0.0511 +68894TIP3 H118289 1.760 3.410 7.263 0.6289 -3.4644 -1.2851 +68894TIP3 H218290 1.729 3.334 7.390 -1.1384 1.3029 1.3668 +68895TIP3 OH218291 3.906 10.630 10.995 -0.1570 0.0585 -0.4049 +68895TIP3 H118292 3.882 10.721 11.009 1.2037 0.5311 -1.0557 +68895TIP3 H218293 3.826 10.581 11.016 -0.9893 1.4058 -0.3261 +68896TIP3 OH218294 10.193 11.097 9.219 -0.2920 -0.5335 -0.3075 +68896TIP3 H118295 10.138 11.164 9.178 1.6052 2.1593 1.2384 +68896TIP3 H218296 10.273 11.097 9.167 0.3469 -0.4419 0.6620 +68897TIP3 OH218297 8.944 8.380 12.124 -0.3994 -0.6507 0.2020 +68897TIP3 H118298 9.015 8.345 12.177 -0.4351 0.3694 0.9448 +68897TIP3 H218299 8.917 8.307 12.069 0.7183 -1.2643 0.4394 +68898TIP3 OH218300 7.811 2.478 11.160 -0.0299 0.0684 0.0751 +68898TIP3 H118301 7.808 2.406 11.223 -1.1495 -0.6739 -0.7966 +68898TIP3 H218302 7.905 2.496 11.151 0.2784 -1.2456 0.3471 +68899TIP3 OH218303 10.658 2.056 11.506 -0.1642 0.0064 0.1079 +68899TIP3 H118304 10.700 2.112 11.441 -0.4250 0.4616 0.3259 +68899TIP3 H218305 10.690 2.087 11.590 0.3433 -0.7259 0.1982 +68900TIP3 OH218306 5.423 1.576 10.078 -0.4694 0.1705 -0.3727 +68900TIP3 H118307 5.477 1.531 10.143 2.4164 -0.0343 -2.6888 +68900TIP3 H218308 5.430 1.669 10.100 -0.0376 0.0620 -0.0542 +68901TIP3 OH218309 11.559 0.916 13.422 -0.1238 0.4043 0.2813 +68901TIP3 H118310 11.617 0.876 13.486 -2.6414 -0.5876 2.1350 +68901TIP3 H218311 11.557 1.009 13.445 0.2345 0.3356 0.5943 +68902TIP3 OH218312 0.922 0.999 14.399 0.5765 -0.1974 -0.0950 +68902TIP3 H118313 0.939 0.984 14.492 1.2519 -0.3903 -0.2447 +68902TIP3 H218314 0.997 1.052 14.369 1.1495 -1.4043 -0.8647 +68903TIP3 OH218315 7.462 11.101 9.698 -0.1878 -0.4975 -0.2013 +68903TIP3 H118316 7.465 11.194 9.722 -0.6585 -0.0635 -1.7370 +68903TIP3 H218317 7.465 11.055 9.782 0.0360 0.8991 0.5878 +68904TIP3 OH218318 3.037 7.294 11.805 0.1687 -0.3281 -0.1926 +68904TIP3 H118319 2.956 7.294 11.856 -0.3376 1.0149 -0.9580 +68904TIP3 H218320 3.075 7.208 11.822 -1.4965 -1.0658 0.0625 +68905TIP3 OH218321 0.623 3.684 14.512 0.6892 0.1581 0.6937 +68905TIP3 H118322 0.639 3.694 14.418 -0.3991 0.8002 0.5606 +68905TIP3 H218323 0.656 3.766 14.550 -0.8995 0.8942 0.5773 +68906TIP3 OH218324 8.332 4.840 11.000 0.2393 0.3464 -0.0819 +68906TIP3 H118325 8.360 4.820 10.911 0.0028 -0.4983 0.0152 +68906TIP3 H218326 8.236 4.841 10.996 0.1253 -1.9505 0.5680 +68907TIP3 OH218327 2.122 2.334 12.149 -0.5176 -0.1319 -0.5819 +68907TIP3 H118328 2.142 2.424 12.125 -2.4131 0.9058 1.3631 +68907TIP3 H218329 2.039 2.340 12.195 -0.0657 -2.7012 0.7445 +68908TIP3 OH218330 9.612 4.553 9.752 -0.1325 -0.1469 -0.2046 +68908TIP3 H118331 9.588 4.511 9.834 0.8510 -0.5764 -0.1142 +68908TIP3 H218332 9.667 4.488 9.707 -2.0410 -0.6408 -2.0026 +68909TIP3 OH218333 0.899 7.833 10.014 0.2547 0.3513 0.2659 +68909TIP3 H118334 0.958 7.757 10.007 0.6005 0.6732 -0.3874 +68909TIP3 H218335 0.815 7.796 10.040 1.0849 0.0198 2.7419 +68910TIP3 OH218336 10.478 1.577 10.070 -0.0329 -0.1478 0.1617 +68910TIP3 H118337 10.469 1.658 10.020 1.1409 0.5435 1.0165 +68910TIP3 H218338 10.392 1.564 10.110 0.5410 2.4730 2.5907 +68911TIP3 OH218339 1.898 10.416 8.831 0.5119 0.2581 -0.1125 +68911TIP3 H118340 1.820 10.454 8.791 1.4837 0.7481 -1.6146 +68911TIP3 H218341 1.965 10.484 8.824 0.9187 0.1372 1.8397 +68912TIP3 OH218342 9.098 1.302 15.378 0.2534 0.0564 0.1223 +68912TIP3 H118343 9.042 1.288 15.301 0.4137 0.9207 -0.1626 +68912TIP3 H218344 9.160 1.368 15.350 -0.0037 0.7606 1.1726 +68913TIP3 OH218345 5.983 0.049 12.992 0.0997 0.6045 -0.1809 +68913TIP3 H118346 5.966 -0.045 12.980 0.9399 0.3973 0.1932 +68913TIP3 H218347 6.074 0.054 13.021 -0.1851 1.4779 0.6340 +68914TIP3 OH218348 1.688 7.142 11.130 0.3732 -0.5706 -0.2174 +68914TIP3 H118349 1.629 7.218 11.133 0.4332 -0.5411 0.8254 +68914TIP3 H218350 1.774 7.178 11.152 0.2646 -1.0354 1.0918 +68915TIP3 OH218351 10.699 0.266 14.914 -0.3086 0.0324 -0.5580 +68915TIP3 H118352 10.614 0.298 14.944 -0.7047 -1.6586 0.2992 +68915TIP3 H218353 10.699 0.173 14.939 2.4204 0.3383 0.8710 +68916TIP3 OH218354 8.680 3.678 15.411 0.1789 -0.4676 -0.6339 +68916TIP3 H118355 8.670 3.683 15.506 -4.6971 1.0131 -0.9654 +68916TIP3 H218356 8.624 3.604 15.385 0.4044 -0.0455 -2.4635 +68917TIP3 OH218357 3.541 7.996 14.372 0.1899 0.2942 0.0076 +68917TIP3 H118358 3.605 7.931 14.344 2.5389 2.1159 0.7539 +68917TIP3 H218359 3.458 7.949 14.376 0.9880 -1.6470 -3.2340 +68918TIP3 OH218360 2.495 4.708 9.547 -0.2035 0.0264 -0.3110 +68918TIP3 H118361 2.565 4.721 9.612 -0.3397 -0.7646 0.0054 +68918TIP3 H218362 2.527 4.752 9.468 0.3951 0.1686 0.0033 +68919TIP3 OH218363 8.865 6.429 12.601 -0.4264 0.1126 0.2750 +68919TIP3 H118364 8.904 6.417 12.687 -1.3026 0.2753 0.7076 +68919TIP3 H218365 8.777 6.394 12.609 0.0526 -1.5683 -1.0896 +68920TIP3 OH218366 5.173 1.642 11.058 0.4169 -0.3008 0.4987 +68920TIP3 H118367 5.158 1.734 11.036 0.0280 -0.8482 -1.8197 +68920TIP3 H218368 5.254 1.642 11.108 0.3389 1.3122 0.6669 +68921TIP3 OH218369 4.420 0.746 9.637 0.1414 -0.3432 0.0757 +68921TIP3 H118370 4.494 0.803 9.659 0.4270 -0.8210 0.3588 +68921TIP3 H218371 4.364 0.801 9.581 0.3484 0.2572 0.4461 +68922TIP3 OH218372 9.382 1.381 8.428 0.4368 0.7907 -0.5131 +68922TIP3 H118373 9.467 1.363 8.469 -0.4435 -0.6421 0.7687 +68922TIP3 H218374 9.392 1.348 8.339 1.3541 1.0575 -0.5271 +68923TIP3 OH218375 4.919 2.609 11.152 -0.2648 -0.1555 0.3957 +68923TIP3 H118376 4.987 2.633 11.216 2.0189 0.7289 -2.1510 +68923TIP3 H218377 4.925 2.677 11.085 -2.8019 -0.8377 -0.6054 +68924TIP3 OH218378 2.135 10.417 8.571 -0.7837 -0.0526 0.1870 +68924TIP3 H118379 2.086 10.370 8.504 1.0991 1.6079 -2.5487 +68924TIP3 H218380 2.190 10.350 8.612 -0.1688 -0.7695 -1.6985 +68925TIP3 OH218381 3.298 4.013 9.846 0.6974 -0.2816 -0.5931 +68925TIP3 H118382 3.381 3.973 9.873 0.3493 -0.6721 -0.0973 +68925TIP3 H218383 3.313 4.037 9.755 0.9512 -1.4550 -0.8847 +68926TIP3 OH218384 4.980 11.482 15.473 0.3418 0.4842 0.4719 +68926TIP3 H118385 5.060 11.452 15.429 0.1917 -0.2705 0.6992 +68926TIP3 H218386 4.916 11.491 15.403 0.2154 -0.3360 0.4702 +68927TIP3 OH218387 1.098 6.999 13.322 -0.0990 -0.0831 -1.0417 +68927TIP3 H118388 1.136 7.076 13.365 -0.9932 -0.2343 0.0814 +68927TIP3 H218389 1.046 6.957 13.391 0.8436 -2.0273 -1.4530 +68928TIP3 OH218390 4.314 8.106 16.352 0.5766 0.1813 0.3010 +68928TIP3 H118391 4.317 8.174 16.419 -0.7924 1.7507 -1.1454 +68928TIP3 H218392 4.233 8.123 16.303 -0.0872 -2.7720 0.1454 +68929TIP3 OH218393 1.959 2.769 7.424 0.5821 0.3398 0.3206 +68929TIP3 H118394 1.952 2.677 7.449 0.8726 1.1192 3.8068 +68929TIP3 H218395 1.879 2.809 7.458 1.7068 1.8003 1.3614 +68930TIP3 OH218396 3.541 2.218 14.573 -0.5444 0.0524 0.0167 +68930TIP3 H118397 3.596 2.296 14.570 -0.4676 0.1187 2.1343 +68930TIP3 H218398 3.459 2.245 14.532 0.3491 0.4483 -1.6015 +68931TIP3 OH218399 10.193 8.191 8.067 0.4771 0.0059 -0.6813 +68931TIP3 H118400 10.222 8.229 7.984 -1.2625 0.0023 -1.3409 +68931TIP3 H218401 10.191 8.097 8.051 -0.4800 0.0485 -0.8703 +68932TIP3 OH218402 0.984 9.657 7.594 -0.1578 -0.5851 0.5948 +68932TIP3 H118403 1.037 9.580 7.616 2.1229 0.0095 -2.2613 +68932TIP3 H218404 1.043 9.713 7.543 -2.2519 2.3049 1.1057 +68933TIP3 OH218405 8.005 10.855 12.809 0.2042 0.4475 0.0209 +68933TIP3 H118406 7.942 10.905 12.757 0.5478 2.0643 1.0758 +68933TIP3 H218407 7.959 10.836 12.890 -0.0761 -1.4162 -0.5278 +68934TIP3 OH218408 6.396 10.578 14.282 0.4150 0.0671 -0.7202 +68934TIP3 H118409 6.464 10.608 14.221 1.0471 0.1118 -0.0108 +68934TIP3 H218410 6.427 10.492 14.312 -0.5610 -0.5655 -1.4798 +68935TIP3 OH218411 9.725 10.957 12.746 -0.0384 0.0895 -0.1598 +68935TIP3 H118412 9.706 10.897 12.817 0.8829 -0.4775 -0.3665 +68935TIP3 H218413 9.648 10.954 12.690 0.2159 -1.3682 -0.4694 +68936TIP3 OH218414 0.854 7.230 13.757 -0.2533 -0.6194 -0.8585 +68936TIP3 H118415 0.862 7.250 13.851 -0.8813 1.1218 -1.1452 +68936TIP3 H218416 0.944 7.207 13.731 -0.0179 -0.8673 0.0952 +68937TIP3 OH218417 0.788 3.520 9.845 0.4378 0.3936 0.5583 +68937TIP3 H118418 0.866 3.475 9.812 1.4164 3.3026 -1.4529 +68937TIP3 H218419 0.818 3.565 9.924 0.5439 0.7046 0.3431 +68938TIP3 OH218420 7.905 6.124 9.633 0.4988 -0.0767 0.1270 +68938TIP3 H118421 7.840 6.127 9.703 0.3789 -0.8313 0.0459 +68938TIP3 H218422 7.978 6.075 9.670 1.8584 2.3226 0.9009 +68939TIP3 OH218423 6.291 9.362 11.640 -0.1034 -0.7861 0.0352 +68939TIP3 H118424 6.270 9.335 11.551 1.4202 0.6982 -0.8331 +68939TIP3 H218425 6.385 9.346 11.648 0.6484 2.8573 -0.1205 +68940TIP3 OH218426 2.478 6.767 8.890 0.2836 0.2468 0.8577 +68940TIP3 H118427 2.460 6.818 8.811 0.3956 -0.6652 0.2297 +68940TIP3 H218428 2.428 6.810 8.959 -1.5205 -0.1628 -0.1375 +68941TIP3 OH218429 1.078 6.895 12.789 -0.3344 -0.4355 -0.4651 +68941TIP3 H118430 1.014 6.944 12.841 -0.2471 0.1066 -0.8544 +68941TIP3 H218431 1.063 6.925 12.699 -0.4949 -1.3730 -0.7538 +68942TIP3 OH218432 10.490 2.369 9.029 -1.1010 0.1615 -0.7331 +68942TIP3 H118433 10.410 2.378 9.081 -0.8389 -0.0685 -0.2948 +68942TIP3 H218434 10.522 2.459 9.019 -0.4227 0.0876 0.6438 +68943TIP3 OH218435 1.496 0.675 11.637 0.4294 -0.1113 -0.0943 +68943TIP3 H118436 1.462 0.688 11.726 0.7318 -1.7225 0.2916 +68943TIP3 H218437 1.443 0.733 11.582 -2.0659 -1.5377 0.6592 +68944TIP3 OH218438 2.765 11.157 12.422 0.0458 0.2158 -0.0297 +68944TIP3 H118439 2.816 11.102 12.482 1.4745 1.4848 -0.0109 +68944TIP3 H218440 2.699 11.198 12.478 -0.0771 -0.3253 0.2343 +68945TIP3 OH218441 9.907 9.979 10.939 0.0028 0.3704 0.6202 +68945TIP3 H118442 9.931 9.921 11.011 -0.4818 0.8960 1.2184 +68945TIP3 H218443 9.990 10.006 10.900 0.3018 0.6468 1.4355 +68946TIP3 OH218444 3.517 6.003 6.427 -0.3066 0.7726 0.2821 +68946TIP3 H118445 3.561 6.030 6.507 0.3440 0.7018 -0.0442 +68946TIP3 H218446 3.477 6.083 6.393 -0.7749 0.7592 0.7880 +68947TIP3 OH218447 3.909 0.566 15.721 -0.5189 -0.5832 0.8244 +68947TIP3 H118448 3.941 0.488 15.766 2.8530 0.8036 1.1269 +68947TIP3 H218449 3.952 0.639 15.765 -1.5904 1.2983 -1.0267 +68948TIP3 OH218450 1.394 8.556 9.362 -0.3948 0.0985 -0.1390 +68948TIP3 H118451 1.308 8.554 9.320 -0.7519 -0.0550 0.6022 +68948TIP3 H218452 1.378 8.535 9.453 0.3346 0.8596 0.1812 +68949TIP3 OH218453 0.288 6.430 10.708 -0.2410 0.2600 0.2208 +68949TIP3 H118454 0.330 6.389 10.783 -0.8341 1.5022 1.2638 +68949TIP3 H218455 0.326 6.517 10.704 -1.9267 1.0434 0.5595 +68950TIP3 OH218456 5.138 9.217 8.325 -0.3544 -0.0053 0.0654 +68950TIP3 H118457 5.097 9.216 8.411 -0.5649 -1.2373 -0.0252 +68950TIP3 H218458 5.173 9.128 8.315 -0.4163 0.0943 -1.1560 +68951TIP3 OH218459 5.502 4.054 8.946 -0.1711 -0.0193 0.2336 +68951TIP3 H118460 5.433 4.021 9.004 0.9255 1.3762 2.4606 +68951TIP3 H218461 5.459 4.122 8.895 -1.4637 -2.0826 -1.6110 +68952TIP3 OH218462 0.733 5.107 9.671 -0.1752 0.1617 0.4011 +68952TIP3 H118463 0.784 5.028 9.687 -1.3832 -0.1951 3.0472 +68952TIP3 H218464 0.797 5.172 9.643 1.0173 -1.4150 -0.6520 +68953TIP3 OH218465 8.317 0.109 12.136 -0.0782 -0.3728 0.0125 +68953TIP3 H118466 8.230 0.130 12.170 -0.7000 -0.5331 -1.4005 +68953TIP3 H218467 8.310 0.018 12.108 0.9365 -0.7862 1.0040 +68954TIP3 OH218468 6.192 2.633 9.452 -0.6722 0.4391 0.4084 +68954TIP3 H118469 6.200 2.699 9.521 -1.8210 0.5991 0.4164 +68954TIP3 H218470 6.193 2.683 9.371 -0.3136 0.3504 0.3592 +68955TIP3 OH218471 1.978 7.287 10.179 -0.3008 -0.4882 0.4468 +68955TIP3 H118472 1.893 7.247 10.198 -0.0779 -0.6904 1.0416 +68955TIP3 H218473 2.010 7.318 10.264 -0.1885 0.4112 0.0960 +68956TIP3 OH218474 4.762 7.934 13.564 1.0606 -0.3344 0.2476 +68956TIP3 H118475 4.699 7.879 13.609 0.5202 -0.8281 -1.0589 +68956TIP3 H218476 4.721 8.020 13.560 0.1813 -0.7918 -1.1104 +68957TIP3 OH218477 1.858 3.459 11.841 -0.2377 -0.0296 0.2203 +68957TIP3 H118478 1.780 3.479 11.894 -0.9928 0.7867 -1.1406 +68957TIP3 H218479 1.832 3.482 11.752 1.1849 -0.8682 -0.4347 +68958TIP3 OH218480 2.934 3.000 14.537 0.1573 -0.3551 -0.0742 +68958TIP3 H118481 2.996 2.971 14.604 -1.8252 -1.1155 1.5388 +68958TIP3 H218482 2.988 3.016 14.460 2.3557 -0.8723 1.2649 +68959TIP3 OH218483 1.574 3.311 15.470 0.0435 -0.1372 0.0137 +68959TIP3 H118484 1.585 3.398 15.509 -1.2022 0.1075 -0.1445 +68959TIP3 H218485 1.483 3.309 15.442 0.0145 -1.5666 0.1517 +68960TIP3 OH218486 0.688 8.698 10.207 -0.0501 0.4381 -0.2030 +68960TIP3 H118487 0.690 8.680 10.113 0.9089 0.3369 -0.1701 +68960TIP3 H218488 0.632 8.629 10.243 1.3596 -0.8784 -0.4355 +68961TIP3 OH218489 4.687 7.422 7.915 -0.5677 -0.1675 -0.3493 +68961TIP3 H118490 4.713 7.331 7.926 -0.6695 -0.2413 -0.7278 +68961TIP3 H218491 4.594 7.419 7.894 -0.6713 0.0488 0.0552 +68962TIP3 OH218492 5.967 3.253 9.098 0.1565 0.3879 -0.3478 +68962TIP3 H118493 5.994 3.300 9.177 -0.0598 1.3934 -0.8552 +68962TIP3 H218494 5.882 3.291 9.075 0.1344 -0.0202 -0.9602 +68963TIP3 OH218495 8.930 8.682 14.882 0.3777 0.4836 -0.1602 +68963TIP3 H118496 9.013 8.633 14.879 0.0623 -0.2403 1.8058 +68963TIP3 H218497 8.935 8.740 14.806 2.0508 -0.5488 -0.9157 +68964TIP3 OH218498 11.509 6.648 14.027 -0.0241 -0.3637 0.0143 +68964TIP3 H118499 11.434 6.613 14.075 -0.5761 1.4004 0.5188 +68964TIP3 H218500 11.576 6.580 14.034 -1.0512 -1.3328 0.8633 +68965TIP3 OH218501 0.875 1.551 14.203 -0.0455 0.4251 -0.5455 +68965TIP3 H118502 0.897 1.634 14.160 -0.3555 -0.4073 -2.3990 +68965TIP3 H218503 0.811 1.510 14.145 0.5361 -1.3769 0.0285 +68966TIP3 OH218504 1.668 6.199 11.159 0.2048 0.2141 0.3593 +68966TIP3 H118505 1.578 6.194 11.192 0.4273 1.4496 1.2338 +68966TIP3 H218506 1.676 6.287 11.124 0.4477 -0.5846 -1.7258 +68967TIP3 OH218507 6.100 9.698 12.086 0.3184 -0.5046 -0.4473 +68967TIP3 H118508 6.112 9.613 12.129 1.2382 -0.4493 -0.5764 +68967TIP3 H218509 6.176 9.707 12.029 -0.0807 0.1419 -0.8842 +68968TIP3 OH218510 6.831 1.065 8.033 -0.4420 -0.2426 -0.2054 +68968TIP3 H118511 6.751 1.112 8.010 0.7174 2.0978 0.2485 +68968TIP3 H218512 6.859 1.023 7.952 -1.1945 0.3630 -0.7847 +68969TIP3 OH218513 8.260 2.756 15.310 0.6378 0.2546 -0.5253 +68969TIP3 H118514 8.257 2.743 15.215 -0.7762 -2.1051 -0.2532 +68969TIP3 H218515 8.300 2.676 15.344 -1.3716 -0.1974 0.9755 +68970TIP3 OH218516 1.631 2.938 12.091 0.3045 -0.0764 -0.4067 +68970TIP3 H118517 1.554 2.993 12.076 -1.5787 -2.4746 -0.1831 +68970TIP3 H218518 1.648 2.947 12.185 0.0922 0.2497 -0.3964 +68971TIP3 OH218519 5.557 4.006 8.361 -0.1262 -0.0918 0.0007 +68971TIP3 H118520 5.548 4.040 8.450 1.6043 0.9539 -0.1848 +68971TIP3 H218521 5.478 4.036 8.316 -0.1088 1.0519 0.6819 +68972TIP3 OH218522 0.017 3.746 11.349 -0.4204 0.1422 -0.1197 +68972TIP3 H118523 -0.055 3.764 11.289 -0.1155 -0.6899 -0.7551 +68972TIP3 H218524 0.049 3.832 11.376 -1.2662 0.5111 -0.2986 +68973TIP3 OH218525 1.791 7.326 13.256 -0.2977 0.2811 0.5601 +68973TIP3 H118526 1.767 7.368 13.339 1.4814 0.3332 1.0849 +68973TIP3 H218527 1.878 7.290 13.271 -0.1357 -0.1413 -1.1471 +68974TIP3 OH218528 2.218 8.186 11.404 0.1022 -0.3317 -0.3938 +68974TIP3 H118529 2.175 8.105 11.377 -0.4941 -1.0811 2.4197 +68974TIP3 H218530 2.310 8.162 11.415 0.5437 0.2259 -2.4994 +68975TIP3 OH218531 4.347 7.773 9.646 -0.9920 0.5402 0.6439 +68975TIP3 H118532 4.263 7.743 9.682 -0.4652 -0.1885 1.2998 +68975TIP3 H218533 4.324 7.850 9.593 -2.1192 0.1468 0.5233 +68976TIP3 OH218534 2.816 6.084 7.253 0.0445 0.0878 -0.3931 +68976TIP3 H118535 2.805 5.992 7.277 0.1073 0.4745 1.1781 +68976TIP3 H218536 2.727 6.120 7.257 0.2176 0.4366 0.5034 +68977TIP3 OH218537 0.652 1.136 9.261 -0.5515 0.2817 0.1517 +68977TIP3 H118538 0.611 1.208 9.309 -0.9372 1.0744 -1.3103 +68977TIP3 H218539 0.690 1.177 9.184 -2.0522 -1.2504 -1.5070 +68978TIP3 OH218540 0.934 9.963 10.128 0.1143 0.3138 0.0704 +68978TIP3 H118541 0.959 9.884 10.082 -1.3281 -0.2290 0.1489 +68978TIP3 H218542 0.854 9.938 10.175 1.5275 0.7969 2.9372 +68979TIP3 OH218543 2.872 7.074 8.349 -0.0994 -0.4987 0.2603 +68979TIP3 H118544 2.951 7.114 8.385 -1.1293 -1.4574 4.1051 +68979TIP3 H218545 2.902 6.989 8.315 0.7424 -0.2291 0.3039 +68980TIP3 OH218546 5.228 8.965 8.514 -0.0365 -0.4675 0.1820 +68980TIP3 H118547 5.225 8.872 8.536 1.2193 -1.2155 -2.3730 +68980TIP3 H218548 5.321 8.986 8.512 -0.2302 0.3767 -0.9683 +68981TIP3 OH218549 4.369 9.925 13.338 0.0812 0.4966 0.0858 +68981TIP3 H118550 4.274 9.937 13.328 -0.0113 0.9765 1.3300 +68981TIP3 H218551 4.407 9.979 13.269 -0.5382 0.1669 -0.5387 +68982TIP3 OH218552 9.856 6.943 9.848 -0.5216 0.1463 0.1952 +68982TIP3 H118553 9.924 7.006 9.871 -0.5609 1.1833 -2.2195 +68982TIP3 H218554 9.790 6.952 9.916 -1.1875 3.7783 -0.7205 +68983TIP3 OH218555 5.892 10.141 8.439 0.3113 -0.0972 0.6059 +68983TIP3 H118556 5.860 10.052 8.436 -1.0290 0.3742 -1.0401 +68983TIP3 H218557 5.822 10.192 8.478 0.3418 0.4668 -0.0339 +68984TIP3 OH218558 6.519 1.792 9.177 -0.0691 0.0634 -0.2632 +68984TIP3 H118559 6.574 1.794 9.255 -1.9517 -1.9229 1.2285 +68984TIP3 H218560 6.455 1.862 9.190 0.6224 0.8376 -0.8844 +68985TIP3 OH218561 7.622 6.126 9.420 -0.0046 -0.4500 -0.7153 +68985TIP3 H118562 7.605 6.134 9.514 0.3215 0.8962 -0.7410 +68985TIP3 H218563 7.664 6.209 9.396 -1.5248 -0.0697 -2.3508 +68986TIP3 OH218564 7.463 6.927 11.117 -0.2265 -0.1016 -0.0102 +68986TIP3 H118565 7.469 6.833 11.096 0.0741 0.4746 -2.9400 +68986TIP3 H218566 7.554 6.955 11.128 -0.1865 0.1835 -0.9925 +68987TIP3 OH218567 2.504 9.243 7.561 -0.2831 -0.1558 0.1884 +68987TIP3 H118568 2.427 9.279 7.516 1.9510 1.5242 -2.6056 +68987TIP3 H218569 2.546 9.318 7.602 1.5822 -0.3875 -1.1727 +68988TIP3 OH218570 9.741 4.465 9.151 -0.2389 0.0446 0.2821 +68988TIP3 H118571 9.828 4.504 9.140 -0.9546 1.7920 0.4923 +68988TIP3 H218572 9.682 4.527 9.107 -1.3134 -1.5110 -0.5546 +68989TIP3 OH218573 4.744 2.799 14.933 -0.8462 -0.3513 -0.2134 +68989TIP3 H118574 4.783 2.885 14.944 1.9292 -1.3712 -1.2307 +68989TIP3 H218575 4.714 2.797 14.842 -0.8038 -0.4802 -0.2259 +68990TIP3 OH218576 0.211 6.527 13.057 -0.7405 -0.2803 -0.3746 +68990TIP3 H118577 0.125 6.570 13.052 -1.0324 -0.9442 -1.2762 +68990TIP3 H218578 0.192 6.439 13.090 -0.2599 -0.0538 0.5246 +68991TIP3 OH218579 2.280 1.215 13.857 0.5684 -0.6420 0.5437 +68991TIP3 H118580 2.298 1.149 13.924 0.8302 -0.0055 1.1090 +68991TIP3 H218581 2.335 1.289 13.881 -0.4316 0.1479 0.4584 +68992TIP3 OH218582 8.283 8.147 11.468 0.3990 0.1918 -0.3729 +68992TIP3 H118583 8.248 8.236 11.474 0.7721 0.3081 0.1006 +68992TIP3 H218584 8.284 8.116 11.558 1.2754 0.0982 -0.4105 +68993TIP3 OH218585 7.608 3.233 9.877 0.3614 0.2318 0.2662 +68993TIP3 H118586 7.548 3.300 9.910 -0.9691 -0.9240 0.2721 +68993TIP3 H218587 7.694 3.275 9.880 -0.2802 1.5610 1.3001 +68994TIP3 OH218588 2.903 8.265 12.293 -0.2966 -0.1961 -0.2946 +68994TIP3 H118589 2.833 8.247 12.230 -0.1761 -1.7151 -0.0327 +68994TIP3 H218590 2.877 8.216 12.371 0.5561 0.0529 0.1519 +68995TIP3 OH218591 5.099 1.932 9.156 -0.0488 -0.0793 0.2621 +68995TIP3 H118592 5.097 1.975 9.070 0.9920 0.2704 0.4021 +68995TIP3 H218593 5.010 1.897 9.167 -0.0636 -0.5767 -1.1863 +68996TIP3 OH218594 8.118 6.443 10.062 -0.5452 -0.4064 0.0062 +68996TIP3 H118595 8.059 6.476 9.994 -1.5173 0.0052 1.0291 +68996TIP3 H218596 8.171 6.377 10.017 -0.0735 0.9634 -1.5312 +68997TIP3 OH218597 0.941 3.194 11.655 0.2426 0.2082 0.3305 +68997TIP3 H118598 0.983 3.224 11.574 -0.7261 -1.6771 -0.9431 +68997TIP3 H218599 1.004 3.131 11.692 -0.9270 -1.9424 -1.1142 +68998TIP3 OH218600 7.844 6.009 13.754 -0.9821 -0.2897 0.2073 +68998TIP3 H118601 7.916 5.948 13.771 -0.5377 0.4730 1.1575 +68998TIP3 H218602 7.873 6.060 13.678 0.2329 1.1073 1.5589 +68999TIP3 OH218603 2.635 2.567 13.382 0.1495 -0.1927 0.2015 +68999TIP3 H118604 2.602 2.485 13.345 0.2645 -0.5813 0.9447 +68999TIP3 H218605 2.605 2.566 13.473 -1.4530 1.4587 -0.2308 +69000TIP3 OH218606 11.226 1.384 11.832 -0.0388 -0.2252 0.0771 +69000TIP3 H118607 11.173 1.446 11.780 0.7784 -0.5879 -1.2434 +69000TIP3 H218608 11.283 1.342 11.768 0.9569 -0.7779 1.2841 +69001TIP3 OH218609 4.113 2.423 15.899 -0.3390 0.1309 0.1762 +69001TIP3 H118610 4.074 2.510 15.890 -1.1513 -0.3243 -1.1237 +69001TIP3 H218611 4.042 2.367 15.930 0.3392 0.0176 1.6292 +69002TIP3 OH218612 6.121 3.343 14.339 -0.1705 -0.0456 -0.6554 +69002TIP3 H118613 6.109 3.384 14.254 0.2847 0.0051 -0.6925 +69002TIP3 H218614 6.127 3.250 14.320 -1.0466 -0.1298 -0.5855 +69003TIP3 OH218615 10.424 7.416 12.785 -0.1651 0.0889 0.3501 +69003TIP3 H118616 10.460 7.364 12.857 1.3128 -1.3053 -1.3042 +69003TIP3 H218617 10.340 7.446 12.817 0.2684 -0.8284 2.5057 +69004TIP3 OH218618 2.701 1.707 14.225 0.6305 -0.5095 -0.2331 +69004TIP3 H118619 2.624 1.713 14.281 1.3935 -0.1151 0.7944 +69004TIP3 H218620 2.731 1.797 14.214 -1.3777 -0.1003 -4.0477 +69005TIP3 OH218621 5.939 4.384 13.520 0.0341 0.5435 0.7831 +69005TIP3 H118622 5.992 4.339 13.455 -2.5272 -0.3878 -0.7987 +69005TIP3 H218623 5.932 4.474 13.487 -2.4704 -0.2627 -1.2147 +69006TIP3 OH218624 3.650 1.292 9.953 -0.2078 0.1580 -0.1593 +69006TIP3 H118625 3.677 1.201 9.965 0.4239 0.3454 -0.1429 +69006TIP3 H218626 3.730 1.338 9.928 -0.5424 0.6921 -0.2621 +69007TIP3 OH218627 9.237 8.518 9.017 -0.0979 0.4813 -0.0300 +69007TIP3 H118628 9.232 8.611 9.038 0.1172 0.4141 0.3394 +69007TIP3 H218629 9.203 8.511 8.928 -2.1929 0.6099 0.7099 +69008TIP3 OH218630 5.917 10.416 11.071 -0.7450 -0.1219 -1.1660 +69008TIP3 H118631 5.909 10.511 11.077 -0.8784 -0.2229 1.9418 +69008TIP3 H218632 6.010 10.400 11.055 0.0459 0.5752 2.0719 +69009TIP3 OH218633 5.943 1.382 13.220 -0.5470 -0.0747 -0.6986 +69009TIP3 H118634 5.909 1.411 13.304 0.0575 -1.7199 0.1657 +69009TIP3 H218635 6.016 1.324 13.242 0.5118 0.5169 -2.3980 +69010TIP3 OH218636 9.622 10.053 14.387 0.2255 0.4165 -0.1999 +69010TIP3 H118637 9.557 10.032 14.320 0.9980 -0.4076 -0.7111 +69010TIP3 H218638 9.679 9.976 14.390 -0.3353 0.0140 2.0855 +69011TIP3 OH218639 1.006 7.376 13.392 0.2456 0.5970 0.5418 +69011TIP3 H118640 0.915 7.367 13.362 0.7312 0.1517 -0.8710 +69011TIP3 H218641 1.058 7.370 13.312 1.6103 -0.4748 1.4685 +69012TIP3 OH218642 8.551 0.352 14.795 -0.4714 0.1181 0.4434 +69012TIP3 H118643 8.516 0.269 14.828 -0.9325 0.2002 0.1814 +69012TIP3 H218644 8.475 0.410 14.790 -0.1437 0.5757 0.6700 +69013TIP3 OH218645 2.851 8.097 10.176 0.7354 -0.2095 0.4285 +69013TIP3 H118646 2.802 8.166 10.222 0.2766 -1.2940 1.6268 +69013TIP3 H218647 2.786 8.055 10.120 0.7942 -0.2899 0.4208 +69014TIP3 OH218648 5.189 1.194 9.668 -0.0460 -0.2595 -0.6624 +69014TIP3 H118649 5.192 1.130 9.597 -1.2312 -0.8006 -0.2524 +69014TIP3 H218650 5.137 1.151 9.736 -0.8362 1.1291 -0.3685 +69015TIP3 OH218651 9.751 4.771 10.525 0.0260 -0.2427 -0.0609 +69015TIP3 H118652 9.835 4.790 10.484 -0.9318 0.0142 -2.0194 +69015TIP3 H218653 9.740 4.677 10.514 -1.6490 0.1968 -3.5052 +69016TIP3 OH218654 11.553 4.199 14.738 -0.1690 -0.6989 -0.0852 +69016TIP3 H118655 11.553 4.129 14.673 0.4965 -0.2659 -0.5772 +69016TIP3 H218656 11.569 4.156 14.822 2.3240 -0.9695 -0.6270 +69017TIP3 OH218657 4.359 3.928 15.191 0.6831 0.2481 -0.3773 +69017TIP3 H118658 4.348 4.020 15.168 0.3530 0.2498 -0.2212 +69017TIP3 H218659 4.272 3.900 15.221 1.3471 0.6118 2.1701 +69018TIP3 OH218660 7.979 11.089 15.245 -0.8107 -0.0936 -0.1228 +69018TIP3 H118661 7.952 11.113 15.333 -1.7673 1.1504 -0.7191 +69018TIP3 H218662 7.901 11.103 15.191 -0.8288 -2.7235 -0.8791 +69019TIP3 OH218663 6.181 6.224 10.516 -0.1933 -0.2448 0.3254 +69019TIP3 H118664 6.161 6.297 10.575 0.1581 -0.3558 0.5924 +69019TIP3 H218665 6.141 6.248 10.433 -1.2562 -0.3827 0.7811 +69020TIP3 OH218666 10.016 7.186 8.671 0.0277 0.6444 -0.1492 +69020TIP3 H118667 10.082 7.164 8.737 -0.9229 0.3164 0.7214 +69020TIP3 H218668 9.932 7.167 8.713 -0.6343 1.0109 -1.2430 +69021TIP3 OH218669 8.713 6.072 13.669 0.5779 0.0644 -0.4823 +69021TIP3 H118670 8.625 6.050 13.640 0.5366 -0.6011 0.1111 +69021TIP3 H218671 8.756 5.987 13.682 0.9277 0.3592 0.3622 +69022TIP3 OH218672 7.897 3.227 0.950 0.3688 0.1092 -0.2491 +69022TIP3 H118673 7.909 3.322 0.940 0.4819 -0.0201 -1.4953 +69022TIP3 H218674 7.979 3.198 0.991 -0.2524 0.7240 1.5188 +69023TIP3 OH218675 6.495 10.529 10.871 -0.4118 -0.0969 -0.0880 +69023TIP3 H118676 6.417 10.475 10.877 0.1329 -0.8928 0.0371 +69023TIP3 H218677 6.472 10.600 10.811 -1.5117 0.1838 0.6407 +69024TIP3 OH218678 0.782 4.081 12.185 0.0194 0.3344 0.6761 +69024TIP3 H118679 0.775 4.078 12.090 1.4096 1.6860 0.4864 +69024TIP3 H218680 0.802 3.991 12.211 -1.0992 -0.1953 -0.2061 +69025TIP3 OH218681 0.996 7.688 7.612 -0.3857 0.2769 0.0776 +69025TIP3 H118682 1.060 7.617 7.608 -0.7148 -0.0725 0.7644 +69025TIP3 H218683 0.955 7.689 7.526 -1.3870 -1.3310 0.4916 +69026TIP3 OH218684 5.562 7.470 11.836 -0.0615 0.5594 0.5718 +69026TIP3 H118685 5.653 7.448 11.815 -0.0785 -0.0107 1.0812 +69026TIP3 H218686 5.569 7.535 11.906 -0.0521 -1.2885 2.3577 +69027TIP3 OH218687 3.914 11.622 19.077 -0.5737 1.0208 -0.4692 +69027TIP3 H118688 3.929 11.655 19.166 0.2867 1.8089 -0.8883 +69027TIP3 H218689 3.866 11.540 19.089 0.9316 0.2772 0.8136 +69028TIP3 OH218690 7.020 10.377 8.537 0.0371 0.2805 -0.5464 +69028TIP3 H118691 6.977 10.422 8.609 1.2416 0.6262 -0.0183 +69028TIP3 H218692 7.046 10.447 8.477 3.2380 0.5959 0.9769 +69029TIP3 OH218693 8.143 4.577 7.333 -0.0920 -0.4757 0.6132 +69029TIP3 H118694 8.141 4.484 7.354 -0.3513 -0.5304 0.3484 +69029TIP3 H218695 8.171 4.580 7.242 -0.4459 -0.3114 0.5109 +69030TIP3 OH218696 9.607 6.522 9.516 0.0067 -0.9054 -0.0808 +69030TIP3 H118697 9.653 6.572 9.448 -1.5039 -0.9202 -1.1836 +69030TIP3 H218698 9.676 6.477 9.564 1.1841 -0.3383 -1.1776 +69031TIP3 OH218699 7.276 3.318 10.675 -0.1789 0.0014 0.2113 +69031TIP3 H118700 7.329 3.337 10.752 -0.3961 -0.1736 0.4043 +69031TIP3 H218701 7.214 3.252 10.704 -2.2794 2.0794 0.7322 +69032TIP3 OH218702 0.372 9.516 13.942 0.2959 -0.5388 -0.0015 +69032TIP3 H118703 0.441 9.468 13.895 -1.0970 -0.8651 -1.8100 +69032TIP3 H218704 0.371 9.603 13.901 -0.7625 -0.7366 -0.4143 +69033TIP3 OH218705 3.077 4.263 10.285 0.5191 0.0617 -0.1684 +69033TIP3 H118706 3.143 4.279 10.218 -0.3910 -0.9159 -1.3609 +69033TIP3 H218707 3.121 4.283 10.368 1.6380 1.4196 -1.0463 +69034TIP3 OH218708 11.612 8.573 8.292 -0.2253 0.2964 -0.0298 +69034TIP3 H118709 11.694 8.619 8.275 0.9005 -2.4297 -3.1335 +69034TIP3 H218710 11.545 8.626 8.248 0.5992 0.3659 -1.2307 +69035TIP3 OH218711 6.916 7.219 12.160 0.5770 0.2934 0.1023 +69035TIP3 H118712 6.859 7.180 12.226 -0.9576 0.9792 -0.7596 +69035TIP3 H218713 6.962 7.289 12.207 -0.0315 0.3651 0.6095 +69036TIP3 OH218714 5.043 5.145 15.067 -1.0030 -0.2809 -0.1817 +69036TIP3 H118715 5.005 5.073 15.017 2.4030 -2.2581 -0.2223 +69036TIP3 H218716 4.986 5.153 15.144 -1.9253 -2.5081 -0.5496 +69037TIP3 OH218717 2.235 8.415 12.909 0.4537 0.4186 -0.6141 +69037TIP3 H118718 2.201 8.495 12.950 0.6251 0.8984 -1.3994 +69037TIP3 H218719 2.265 8.443 12.823 1.2535 -0.3373 -0.5919 +69038TIP3 OH218720 9.564 7.831 11.040 -0.3744 -0.0955 0.1124 +69038TIP3 H118721 9.618 7.789 11.108 -0.4341 1.7863 1.4042 +69038TIP3 H218722 9.479 7.842 11.082 -0.2788 1.5137 -0.0680 +69039TIP3 OH218723 3.539 10.734 13.609 0.4991 0.2474 0.7739 +69039TIP3 H118724 3.613 10.747 13.549 0.9943 -1.4073 0.9702 +69039TIP3 H218725 3.494 10.657 13.575 0.4682 -0.3972 2.2016 +69040TIP3 OH218726 4.915 3.467 10.936 -0.4675 0.4648 -0.4818 +69040TIP3 H118727 4.973 3.395 10.912 0.1903 0.4063 1.1991 +69040TIP3 H218728 4.849 3.427 10.993 0.9283 1.4388 1.9471 +69041TIP3 OH218729 1.815 1.806 15.846 0.0359 0.3235 -0.1674 +69041TIP3 H118730 1.867 1.861 15.787 0.3113 -1.8870 -2.1053 +69041TIP3 H218731 1.733 1.855 15.858 0.8033 1.7986 -0.6444 +69042TIP3 OH218732 5.492 8.843 8.371 0.1499 0.3222 0.2060 +69042TIP3 H118733 5.448 8.797 8.300 -1.3366 1.3460 0.4315 +69042TIP3 H218734 5.459 8.801 8.451 0.6638 0.1817 0.3521 +69043TIP3 OH218735 4.432 3.124 8.714 -0.1064 0.1712 0.7282 +69043TIP3 H118736 4.453 3.032 8.728 0.9312 0.0966 -1.0504 +69043TIP3 H218737 4.338 3.125 8.693 0.4443 -0.9272 -2.2644 +69044TIP3 OH218738 5.793 2.112 11.605 -0.3742 0.0246 0.5631 +69044TIP3 H118739 5.826 2.201 11.592 1.1545 -0.0555 3.1813 +69044TIP3 H218740 5.700 2.123 11.625 0.1622 1.2978 2.6798 +69045TIP3 OH218741 9.807 10.498 14.313 0.5085 0.1473 0.2421 +69045TIP3 H118742 9.809 10.532 14.223 0.2664 -0.2048 0.0990 +69045TIP3 H218743 9.891 10.523 14.350 0.6887 0.1306 -0.1478 +69046TIP3 OH218744 1.982 2.959 8.428 0.1986 0.0919 -0.6874 +69046TIP3 H118745 1.956 2.870 8.405 0.2623 -1.5951 4.4724 +69046TIP3 H218746 2.068 2.970 8.388 -0.0064 -1.9753 -1.8399 +69047TIP3 OH218747 6.511 3.258 15.739 -0.3573 0.1227 0.7138 +69047TIP3 H118748 6.453 3.326 15.774 -1.1334 -0.8575 1.3892 +69047TIP3 H218749 6.593 3.270 15.788 -0.5733 0.4070 1.0136 +69048TIP3 OH218750 10.139 0.024 13.004 0.1608 -0.2409 -0.3304 +69048TIP3 H118751 10.078 -0.008 13.070 -0.2397 -0.4365 -0.7915 +69048TIP3 H218752 10.091 0.018 12.921 0.7877 -0.3768 -0.6937 +69049TIP3 OH218753 7.799 8.552 13.367 0.2861 -0.2075 -0.0974 +69049TIP3 H118754 7.736 8.482 13.349 -0.7843 0.2343 1.6930 +69049TIP3 H218755 7.808 8.552 13.462 1.2805 1.2231 -0.1622 +69050TIP3 OH218756 6.779 6.564 8.695 -0.2414 1.0771 -0.0960 +69050TIP3 H118757 6.712 6.514 8.649 -0.7008 0.1190 1.5368 +69050TIP3 H218758 6.841 6.499 8.725 -0.7051 1.4799 1.8381 +69051TIP3 OH218759 9.729 1.444 8.897 0.0031 -0.1985 -0.5263 +69051TIP3 H118760 9.744 1.534 8.927 -1.6323 0.0720 -0.4661 +69051TIP3 H218761 9.790 1.391 8.949 -0.9227 0.5561 1.4062 +69052TIP3 OH218762 8.396 4.685 12.323 -0.3907 -0.3024 -0.1644 +69052TIP3 H118763 8.480 4.728 12.340 -0.0701 -0.3446 -1.4984 +69052TIP3 H218764 8.414 4.626 12.250 -1.4306 -0.8215 -0.0127 +69053TIP3 OH218765 4.751 1.302 15.460 -0.2933 0.6273 -0.2060 +69053TIP3 H118766 4.785 1.391 15.462 0.1565 0.4684 -0.6378 +69053TIP3 H218767 4.687 1.299 15.531 2.1013 0.3266 2.1090 +69054TIP3 OH218768 4.224 5.481 8.687 0.1851 0.3508 -0.7292 +69054TIP3 H118769 4.280 5.465 8.611 0.9386 3.2102 -0.8898 +69054TIP3 H218770 4.147 5.526 8.652 0.1920 1.0225 0.0869 +69055TIP3 OH218771 7.708 10.353 12.881 -0.1465 -0.0243 0.0492 +69055TIP3 H118772 7.735 10.262 12.896 3.0276 0.7708 -0.0855 +69055TIP3 H218773 7.722 10.366 12.787 0.2991 0.8161 0.2252 +69056TIP3 OH218774 4.820 5.288 9.998 -0.6372 -0.0929 0.2900 +69056TIP3 H118775 4.915 5.291 10.008 -0.5830 0.6622 -0.3677 +69056TIP3 H218776 4.804 5.211 9.942 -0.1553 1.3800 -2.0124 +69057TIP3 OH218777 6.516 5.082 13.277 -0.4051 0.0981 -0.1320 +69057TIP3 H118778 6.443 5.024 13.298 -1.5117 1.4517 -0.1093 +69057TIP3 H218779 6.488 5.129 13.199 -0.0682 1.5064 0.5698 +69058TIP3 OH218780 11.551 6.258 14.488 0.2556 -0.4150 -0.2015 +69058TIP3 H118781 11.568 6.288 14.577 -0.9649 -0.5632 0.1053 +69058TIP3 H218782 11.633 6.274 14.441 0.8517 -0.1463 0.8886 +69059TIP3 OH218783 2.375 7.784 8.532 0.2452 0.1009 -0.3346 +69059TIP3 H118784 2.443 7.719 8.515 1.4138 1.6332 -1.9959 +69059TIP3 H218785 2.413 7.843 8.597 -0.3948 -0.2718 0.3917 +69060TIP3 OH218786 0.232 5.518 14.324 -0.0657 0.1420 -0.1079 +69060TIP3 H118787 0.169 5.533 14.254 -0.5373 1.0780 0.4997 +69060TIP3 H218788 0.230 5.423 14.338 -1.1937 0.1369 -0.2286 +69061TIP3 OH218789 8.935 6.164 9.881 -0.7185 0.8454 0.0508 +69061TIP3 H118790 8.953 6.233 9.946 -2.0089 -0.7880 2.3068 +69061TIP3 H218791 8.964 6.083 9.924 -1.2347 -0.2663 -1.6231 +69062TIP3 OH218792 10.748 4.445 11.103 0.1028 -0.1446 -0.3407 +69062TIP3 H118793 10.758 4.540 11.106 0.5387 -0.1453 -1.3183 +69062TIP3 H218794 10.708 4.428 11.018 0.6210 -0.8844 -0.4422 +69063TIP3 OH218795 9.408 4.652 8.641 0.5604 0.3021 0.3454 +69063TIP3 H118796 9.478 4.608 8.593 -0.4194 -0.7496 -0.1719 +69063TIP3 H218797 9.377 4.720 8.582 1.5457 1.1970 0.8283 +69064TIP3 OH218798 8.940 10.382 11.647 -0.0525 0.5581 -0.2029 +69064TIP3 H118799 8.945 10.467 11.691 0.9372 -0.0004 0.8228 +69064TIP3 H218800 8.846 10.363 11.643 -0.2479 1.4018 0.1518 +69065TIP3 OH218801 8.627 10.267 8.505 -0.3594 -0.1099 0.5888 +69065TIP3 H118802 8.666 10.210 8.571 -1.3323 -0.3109 0.9948 +69065TIP3 H218803 8.702 10.296 8.452 0.2888 -0.8400 1.0797 +69066TIP3 OH218804 0.419 9.560 11.207 0.1718 -0.0788 0.1025 +69066TIP3 H118805 0.372 9.612 11.141 -1.4497 -0.1161 1.1743 +69066TIP3 H218806 0.447 9.482 11.160 1.6225 1.1645 -1.2419 +69067TIP3 OH218807 6.712 9.325 12.394 -0.4072 0.0406 0.1079 +69067TIP3 H118808 6.690 9.383 12.321 -1.3270 -0.1910 0.1910 +69067TIP3 H218809 6.634 9.271 12.406 0.6029 -1.5852 -0.3120 +69068TIP3 OH218810 5.356 11.138 15.631 -0.4317 0.1126 0.0413 +69068TIP3 H118811 5.265 11.123 15.609 -0.2702 -0.0673 -0.5072 +69068TIP3 H218812 5.402 11.141 15.547 -0.0695 1.1559 0.2563 +69069TIP3 OH218813 0.890 7.539 15.153 0.4893 -0.3964 -0.2468 +69069TIP3 H118814 0.841 7.599 15.210 1.1380 0.2154 -0.3185 +69069TIP3 H218815 0.967 7.514 15.204 1.8244 1.2776 -1.3183 +69070TIP3 OH218816 1.914 8.400 9.975 0.6554 -0.7499 -0.2823 +69070TIP3 H118817 1.909 8.305 9.983 0.5626 -0.6886 0.4245 +69070TIP3 H218818 1.861 8.434 10.047 0.1436 -0.1593 -0.9171 +69071TIP3 OH218819 10.783 9.143 12.041 -0.0675 -0.2006 -0.1961 +69071TIP3 H118820 10.838 9.217 12.015 -0.7525 0.1872 -0.5395 +69071TIP3 H218821 10.787 9.083 11.966 -2.8087 1.3408 -1.7174 +69072TIP3 OH218822 0.144 7.882 9.464 -0.2516 0.1349 -0.2088 +69072TIP3 H118823 0.123 7.865 9.556 -2.9968 0.6529 -0.6610 +69072TIP3 H218824 0.109 7.807 9.417 1.7983 -0.5015 -0.8544 +69073TIP3 OH218825 8.820 8.354 15.227 0.1221 -0.0165 -0.5023 +69073TIP3 H118826 8.797 8.392 15.142 1.2681 -0.3158 -0.9699 +69073TIP3 H218827 8.736 8.338 15.270 -0.4190 2.7420 -0.3880 +69074TIP3 OH218828 1.440 4.909 12.573 0.4520 0.0779 0.2276 +69074TIP3 H118829 1.417 4.852 12.500 -0.3346 -0.2090 0.6994 +69074TIP3 H218830 1.414 4.997 12.544 0.0258 -0.0524 0.2144 +69075TIP3 OH218831 11.259 3.118 12.503 0.1215 -0.1189 -0.3559 +69075TIP3 H118832 11.181 3.066 12.520 -0.5097 0.6175 -0.9270 +69075TIP3 H218833 11.303 3.073 12.431 1.4834 -1.8362 1.4239 +69076TIP3 OH218834 5.566 0.071 10.597 0.0982 0.5450 -0.0999 +69076TIP3 H118835 5.483 0.076 10.550 0.9769 -0.5468 -1.8817 +69076TIP3 H218836 5.550 0.008 10.667 -0.9697 1.4652 0.5134 +69077TIP3 OH218837 1.213 2.867 11.955 -0.2929 -0.2033 -0.2052 +69077TIP3 H118838 1.158 2.934 11.917 -1.6656 -0.1567 1.6976 +69077TIP3 H218839 1.296 2.911 11.974 -1.1174 0.9367 0.8717 +69078TIP3 OH218840 8.302 3.802 14.294 -0.4910 -0.5147 0.2337 +69078TIP3 H118841 8.294 3.713 14.261 -0.2349 -0.7984 0.9127 +69078TIP3 H218842 8.212 3.835 14.299 -0.7692 -1.4038 1.7442 +69079TIP3 OH218843 2.417 7.111 14.649 0.3522 0.3552 0.3326 +69079TIP3 H118844 2.460 7.114 14.564 1.1226 0.4361 0.7163 +69079TIP3 H218845 2.400 7.019 14.665 -0.9267 0.4362 -0.4563 +69080TIP3 OH218846 0.835 5.506 7.596 -0.4181 -0.0460 -0.4051 +69080TIP3 H118847 0.825 5.544 7.683 0.4563 2.1266 -1.1785 +69080TIP3 H218848 0.840 5.582 7.538 0.7995 -1.3871 -2.1318 +69081TIP3 OH218849 10.480 7.454 8.846 -0.1237 -0.7814 -0.4163 +69081TIP3 H118850 10.510 7.392 8.779 -0.9037 0.1113 -1.6328 +69081TIP3 H218851 10.515 7.420 8.928 -1.3788 -3.3918 -0.8876 +69082TIP3 OH218852 0.131 2.517 10.662 -0.3690 -0.0747 -0.0079 +69082TIP3 H118853 0.224 2.495 10.673 -0.2903 0.4803 0.4917 +69082TIP3 H218854 0.118 2.518 10.567 -0.2838 -1.8378 -0.0700 +69083TIP3 OH218855 3.517 4.526 10.218 0.9726 0.5304 0.7496 +69083TIP3 H118856 3.550 4.545 10.130 -0.3700 0.4761 0.2043 +69083TIP3 H218857 3.503 4.613 10.257 0.5395 0.5781 0.4962 +69084TIP3 OH218858 11.382 3.419 12.195 -0.2325 -0.0486 -0.4179 +69084TIP3 H118859 11.438 3.490 12.163 -1.9143 0.4530 -2.5035 +69084TIP3 H218860 11.426 3.339 12.165 -0.1887 0.2974 -1.3045 +69085TIP3 OH218861 2.336 7.900 9.413 0.0704 0.5578 0.4625 +69085TIP3 H118862 2.330 7.824 9.471 -3.2873 -0.4169 -0.9061 +69085TIP3 H218863 2.376 7.865 9.333 -0.0773 0.5969 0.3714 +69086TIP3 OH218864 7.612 4.845 15.706 -0.4058 0.0841 -0.3306 +69086TIP3 H118865 7.695 4.809 15.676 -1.3813 -1.1406 -1.7046 +69086TIP3 H218866 7.557 4.768 15.721 -1.4690 0.8951 0.0340 +69087TIP3 OH218867 10.672 4.480 10.629 0.0094 0.0017 0.2401 +69087TIP3 H118868 10.596 4.537 10.616 -0.3991 -0.5925 -0.0450 +69087TIP3 H218869 10.661 4.410 10.564 0.9485 0.0553 0.0026 +69088TIP3 OH218870 3.926 7.767 12.549 0.0409 0.3189 -0.0812 +69088TIP3 H118871 3.894 7.821 12.476 -0.1766 0.5003 0.1459 +69088TIP3 H218872 4.002 7.815 12.582 -0.1546 0.4880 0.1234 +69089TIP3 OH218873 5.473 8.580 8.748 0.2618 -0.9894 -0.4296 +69089TIP3 H118874 5.483 8.533 8.831 1.6737 -1.8211 -1.0267 +69089TIP3 H218875 5.561 8.579 8.710 -0.3845 -0.7614 -1.9978 +69090TIP3 OH218876 4.279 0.614 11.149 -0.3422 0.1092 0.2393 +69090TIP3 H118877 4.281 0.519 11.160 -1.2322 -0.0215 -0.6128 +69090TIP3 H218878 4.364 0.644 11.180 -0.0156 -0.9783 0.4140 +69091TIP3 OH218879 3.684 3.949 9.632 0.0708 0.3051 0.0447 +69091TIP3 H118880 3.651 3.877 9.578 -0.2676 0.2385 0.3380 +69091TIP3 H218881 3.675 3.917 9.722 0.1260 0.6273 0.1641 +69092TIP3 OH218882 10.013 10.567 1.109 0.3325 0.0910 0.1450 +69092TIP3 H118883 10.089 10.614 1.144 0.4290 1.0795 -1.3349 +69092TIP3 H218884 10.031 10.475 1.129 0.6268 0.5470 2.1844 +69093TIP3 OH218885 11.361 1.611 13.258 0.9212 0.4014 -1.2118 +69093TIP3 H118886 11.328 1.533 13.302 -0.1286 1.8965 0.8341 +69093TIP3 H218887 11.455 1.610 13.275 1.1795 -1.1115 -2.4647 +69094TIP3 OH218888 8.609 0.963 15.632 -0.0656 0.2226 -0.0291 +69094TIP3 H118889 8.568 1.019 15.565 0.4633 0.9309 0.2260 +69094TIP3 H218890 8.702 0.980 15.624 0.0191 0.1735 0.7691 +69095TIP3 OH218891 7.986 3.169 12.489 -0.5810 -0.7598 0.0615 +69095TIP3 H118892 7.976 3.171 12.393 0.2594 0.3724 -0.0211 +69095TIP3 H218893 7.946 3.251 12.518 -0.4010 -0.8760 0.6375 +69096TIP3 OH218894 8.224 6.655 10.688 0.2331 -0.1414 0.0330 +69096TIP3 H118895 8.183 6.581 10.642 1.0849 -0.3679 -0.3707 +69096TIP3 H218896 8.186 6.732 10.646 -0.3057 -0.3438 0.1366 +69097TIP3 OH218897 11.211 1.953 8.597 0.1292 -0.6014 0.0846 +69097TIP3 H118898 11.181 1.990 8.515 -2.5766 -1.5260 0.5628 +69097TIP3 H218899 11.222 1.860 8.579 1.1812 -0.5525 0.3771 +69098TIP3 OH218900 8.896 8.863 12.616 0.3979 -0.1883 0.3999 +69098TIP3 H118901 8.943 8.792 12.574 -1.5520 -0.0153 -2.3997 +69098TIP3 H218902 8.952 8.940 12.605 -0.6456 0.2188 -3.7014 +69099TIP3 OH218903 3.808 9.389 15.183 -0.4187 0.1253 0.2042 +69099TIP3 H118904 3.878 9.452 15.165 -0.5261 0.4156 0.7653 +69099TIP3 H218905 3.822 9.364 15.275 -0.1956 -0.8967 -0.0970 +69100TIP3 OH218906 4.444 2.309 13.930 0.5786 0.2414 -0.3931 +69100TIP3 H118907 4.520 2.300 13.874 -0.4814 0.3859 -1.9202 +69100TIP3 H218908 4.369 2.290 13.873 -0.5145 -0.2588 1.1396 +69101TIP3 OH218909 1.060 10.036 15.545 -0.1338 -0.3375 -0.3538 +69101TIP3 H118910 1.049 10.081 15.461 0.5329 -0.8351 -0.7207 +69101TIP3 H218911 1.000 9.962 15.540 -1.4629 0.6353 0.3753 +69102TIP3 OH218912 9.714 9.883 15.397 0.3151 -0.2440 0.1996 +69102TIP3 H118913 9.711 9.968 15.355 -3.1656 0.0991 0.8846 +69102TIP3 H218914 9.623 9.859 15.411 1.1944 -3.1660 1.9134 +69103TIP3 OH218915 0.199 4.843 11.931 0.0830 -0.4810 -0.3889 +69103TIP3 H118916 0.160 4.804 11.853 -0.4582 -0.6446 -0.0394 +69103TIP3 H218917 0.293 4.846 11.912 -0.0799 -0.1841 -1.1887 +69104TIP3 OH218918 5.793 1.798 14.279 0.1296 0.6924 0.6673 +69104TIP3 H118919 5.775 1.740 14.204 0.2734 0.4619 0.8099 +69104TIP3 H218920 5.785 1.886 14.244 -1.4930 0.6176 0.7517 +69105TIP3 OH218921 0.909 7.272 11.676 0.5771 -0.0338 -0.6994 +69105TIP3 H118922 0.940 7.226 11.598 0.3223 -0.3679 -0.6050 +69105TIP3 H218923 0.975 7.254 11.743 0.2553 -0.6225 -0.5410 +69106TIP3 OH218924 0.308 4.240 12.408 0.1751 0.1944 0.2448 +69106TIP3 H118925 0.384 4.256 12.352 -0.0007 1.0085 0.2222 +69106TIP3 H218926 0.343 4.240 12.497 0.7114 -2.6333 0.1118 +69107TIP3 OH218927 8.560 9.903 12.510 1.1383 0.4365 0.2337 +69107TIP3 H118928 8.519 9.889 12.596 0.8056 -2.2644 -0.2712 +69107TIP3 H218929 8.650 9.929 12.531 1.4218 -1.3485 1.4747 +69108TIP3 OH218930 10.219 9.086 16.617 -0.1588 0.8594 0.0720 +69108TIP3 H118931 10.174 9.170 16.614 -2.5549 -0.3048 -4.0053 +69108TIP3 H218932 10.288 9.094 16.551 -2.7757 -1.2763 -3.2483 +69109TIP3 OH218933 0.823 11.598 12.372 -0.0094 -0.6054 0.8379 +69109TIP3 H118934 0.826 11.543 12.450 -0.3614 -0.6551 0.8171 +69109TIP3 H218935 0.816 11.537 12.299 -2.3004 -0.5166 0.9170 +69110TIP3 OH218936 0.209 7.465 8.260 -0.4380 -0.3123 -0.4608 +69110TIP3 H118937 0.282 7.436 8.316 -1.1261 1.5935 1.5552 +69110TIP3 H218938 0.251 7.503 8.183 0.7280 0.6286 0.6034 +69111TIP3 OH218939 9.141 2.526 7.778 0.1702 -0.5002 -0.4563 +69111TIP3 H118940 9.102 2.598 7.827 -0.8901 -0.2935 -1.5787 +69111TIP3 H218941 9.109 2.447 7.822 -0.5740 -0.3105 -0.6438 +69112TIP3 OH218942 4.969 3.024 13.849 0.0866 0.2611 -0.1589 +69112TIP3 H118943 4.976 3.002 13.756 0.6541 -0.2690 0.0070 +69112TIP3 H218944 5.005 3.113 13.855 0.2593 0.2099 -0.4111 +69113TIP3 OH218945 0.938 9.875 12.786 0.0787 -0.1068 0.4150 +69113TIP3 H118946 0.956 9.824 12.707 -2.5028 -2.3536 1.1322 +69113TIP3 H218947 1.011 9.857 12.844 -0.1832 -2.0497 0.1834 +69114TIP3 OH218948 0.301 10.099 12.830 0.7665 0.5035 -0.2586 +69114TIP3 H118949 0.345 10.042 12.893 1.0808 -1.1896 -1.9127 +69114TIP3 H218950 0.356 10.096 12.752 -0.4724 1.1604 -1.1948 +69115TIP3 OH218951 2.698 11.640 12.646 0.1993 -0.4543 0.0013 +69115TIP3 H118952 2.740 11.719 12.612 -1.7420 0.7551 0.2686 +69115TIP3 H218953 2.754 11.568 12.615 2.5564 1.0263 0.5345 +69116TIP3 OH218954 8.253 -0.028 13.119 -0.9265 -0.4667 0.1091 +69116TIP3 H118955 8.211 -0.012 13.203 -1.8971 -0.9614 -0.2792 +69116TIP3 H218956 8.321 0.040 13.114 -0.3411 -0.8800 1.6126 +69117TIP3 OH218957 4.412 11.069 11.240 -0.2098 0.8102 -0.1330 +69117TIP3 H118958 4.324 11.074 11.201 -0.0570 1.5921 -0.4002 +69117TIP3 H218959 4.454 11.151 11.213 0.6759 0.3482 -0.1765 +69118TIP3 OH218960 4.649 1.794 15.014 0.4807 -0.0761 -0.4327 +69118TIP3 H118961 4.646 1.704 15.047 -0.5977 -0.1515 -0.7119 +69118TIP3 H218962 4.649 1.849 15.092 -0.7822 -0.2793 -0.2808 +69119TIP3 OH218963 5.744 11.341 9.030 -0.1586 0.5317 -0.1915 +69119TIP3 H118964 5.837 11.364 9.032 0.2251 -0.9190 0.5002 +69119TIP3 H218965 5.733 11.297 8.946 -0.1432 0.4324 -0.1419 +69120TIP3 OH218966 2.406 6.239 14.789 -0.4064 -0.1796 -0.5577 +69120TIP3 H118967 2.411 6.174 14.719 -1.3221 -0.6863 -0.1673 +69120TIP3 H218968 2.475 6.212 14.851 -1.1090 -1.0880 -0.1533 +69121TIP3 OH218969 9.103 6.376 13.107 0.4477 -0.4895 -0.0823 +69121TIP3 H118970 9.191 6.354 13.075 0.3639 -1.7463 0.4757 +69121TIP3 H218971 9.091 6.320 13.184 -0.1762 0.9349 0.9011 +69122TIP3 OH218972 4.941 3.467 10.319 0.5045 -0.1057 0.3135 +69122TIP3 H118973 4.914 3.454 10.410 0.5680 -1.6189 0.1450 +69122TIP3 H218974 4.883 3.536 10.286 1.1475 1.1804 1.7574 +69123TIP3 OH218975 11.462 0.156 14.213 -0.2616 0.1458 0.3862 +69123TIP3 H118976 11.426 0.219 14.275 -3.3046 -0.0290 -1.0293 +69123TIP3 H218977 11.465 0.203 14.130 2.4090 -0.0679 0.2484 +69124TIP3 OH218978 5.281 2.789 7.078 0.0097 0.2867 0.0639 +69124TIP3 H118979 5.254 2.698 7.095 1.7579 -0.3973 -0.6072 +69124TIP3 H218980 5.348 2.806 7.144 -0.3855 1.1633 0.2576 +69125TIP3 OH218981 8.632 6.603 12.224 0.3627 0.1174 0.9260 +69125TIP3 H118982 8.666 6.635 12.308 1.0557 2.7126 -0.2300 +69125TIP3 H218983 8.700 6.627 12.161 -1.3188 0.6754 -0.7325 +69126TIP3 OH218984 6.860 0.317 10.719 -1.1179 -0.1208 -0.0051 +69126TIP3 H118985 6.955 0.309 10.729 -1.1724 0.6675 1.4197 +69126TIP3 H218986 6.847 0.341 10.628 0.0547 -0.1210 -0.1877 +69127TIP3 OH218987 7.052 8.960 9.278 -0.1732 -0.2012 0.0151 +69127TIP3 H118988 7.099 8.897 9.222 0.0413 0.0695 -0.1135 +69127TIP3 H218989 7.102 9.041 9.269 -0.2695 -0.0980 0.4285 +69128TIP3 OH218990 0.368 9.638 15.482 0.3091 -0.3137 0.4727 +69128TIP3 H118991 0.461 9.625 15.463 -0.1318 -0.1276 -2.0646 +69128TIP3 H218992 0.346 9.566 15.542 2.2025 0.0675 1.7334 +69129TIP3 OH218993 3.608 9.911 10.920 0.3658 0.8105 -0.2539 +69129TIP3 H118994 3.538 9.904 10.855 0.0001 1.2596 0.0869 +69129TIP3 H218995 3.679 9.857 10.885 -0.4951 -0.4394 -0.1367 +69130TIP3 OH218996 6.680 8.045 15.243 -0.4221 0.0878 0.0450 +69130TIP3 H118997 6.606 7.992 15.215 0.1447 -2.1989 2.5155 +69130TIP3 H218998 6.749 8.025 15.181 -0.4921 -1.4308 0.4322 +69131TIP3 OH218999 3.309 11.371 14.544 0.0716 -0.0160 -0.1836 +69131TIP3 H119000 3.386 11.391 14.597 -0.4024 -0.4177 0.6930 +69131TIP3 H219001 3.238 11.420 14.586 -0.6047 -1.5154 0.4796 +69132TIP3 OH219002 0.584 8.145 9.554 0.3296 0.2937 -0.1305 +69132TIP3 H119003 0.508 8.135 9.611 0.2749 2.4901 0.2755 +69132TIP3 H219004 0.627 8.060 9.555 -1.9886 -0.9561 -0.2086 +69133TIP3 OH219005 3.658 3.204 14.535 -0.1167 0.4846 -0.1907 +69133TIP3 H119006 3.743 3.242 14.558 -0.8298 0.4901 2.9468 +69133TIP3 H219007 3.665 3.112 14.560 -1.0783 0.5397 0.3222 +69134TIP3 OH219008 2.365 10.099 14.285 -0.1228 -0.4793 -0.4266 +69134TIP3 H119009 2.281 10.136 14.315 0.1040 1.0132 -1.4960 +69134TIP3 H219010 2.354 10.088 14.191 1.0938 0.3798 -0.6927 +69135TIP3 OH219011 2.836 6.712 13.488 -0.1675 0.2180 0.0559 +69135TIP3 H119012 2.855 6.619 13.477 1.4795 0.5593 -0.1853 +69135TIP3 H219013 2.913 6.757 13.452 -1.2763 1.6969 -0.5715 +69136TIP3 OH219014 5.223 9.890 8.288 -0.0155 0.1442 -0.2055 +69136TIP3 H119015 5.304 9.894 8.236 0.0798 -1.1678 -0.1925 +69136TIP3 H219016 5.235 9.813 8.344 -0.1917 1.4046 1.6545 +69137TIP3 OH219017 8.348 4.647 11.700 -0.2076 -0.4210 -0.1231 +69137TIP3 H119018 8.412 4.584 11.732 0.4883 0.4444 0.2191 +69137TIP3 H219019 8.263 4.604 11.714 0.2804 -1.6019 -0.6422 +69138TIP3 OH219020 10.239 8.293 7.545 0.0264 -0.1208 0.5051 +69138TIP3 H119021 10.290 8.242 7.482 0.7477 -1.0052 1.7710 +69138TIP3 H219022 10.303 8.350 7.588 -0.7714 2.0609 -0.9711 +69139TIP3 OH219023 10.471 7.040 12.607 0.8967 -0.4763 0.5602 +69139TIP3 H119024 10.389 7.086 12.589 0.8839 -1.3143 -1.7628 +69139TIP3 H219025 10.485 7.053 12.701 -3.1842 -2.3445 1.6693 +69140TIP3 OH219026 1.355 3.357 10.578 -0.3880 -0.4539 -0.7440 +69140TIP3 H119027 1.268 3.392 10.598 -0.0953 0.7052 -1.3996 +69140TIP3 H219028 1.412 3.434 10.575 0.3805 -1.0365 -1.7533 +69141TIP3 OH219029 1.998 5.021 9.896 0.1078 0.1595 0.1333 +69141TIP3 H119030 1.933 4.978 9.840 1.4279 -1.7213 -0.0292 +69141TIP3 H219031 1.966 5.007 9.985 -0.5473 0.7003 -0.0105 +69142TIP3 OH219032 7.176 10.491 12.948 -0.1201 0.2525 0.3356 +69142TIP3 H119033 7.206 10.422 12.889 0.2780 0.9450 -0.2965 +69142TIP3 H219034 7.100 10.529 12.905 0.6183 1.2577 -0.1191 +69143TIP3 OH219035 7.577 10.891 15.118 -0.4161 -0.6416 -0.4421 +69143TIP3 H119036 7.621 10.975 15.104 1.5328 -1.5113 0.0282 +69143TIP3 H219037 7.491 10.915 15.151 -0.6521 1.1861 -2.1539 +69144TIP3 OH219038 7.966 0.300 10.984 -0.2412 -0.5398 0.6387 +69144TIP3 H119039 8.016 0.218 10.985 0.0552 -0.3719 1.9800 +69144TIP3 H219040 7.875 0.272 10.997 -0.0251 -0.6367 2.2485 +69145TIP3 OH219041 5.212 3.489 13.479 0.7226 0.1368 0.3457 +69145TIP3 H119042 5.143 3.536 13.526 1.2089 -0.7062 1.9828 +69145TIP3 H219043 5.165 3.424 13.427 0.2233 0.1402 0.7810 +69146TIP3 OH219044 2.411 4.348 9.632 0.4246 0.0849 0.4183 +69146TIP3 H119045 2.480 4.282 9.624 2.3701 1.9625 0.5644 +69146TIP3 H219046 2.385 4.367 9.541 0.5868 -0.1589 0.3207 +69147TIP3 OH219047 9.709 6.279 13.695 0.1153 0.2499 -0.1484 +69147TIP3 H119048 9.621 6.312 13.715 -0.2658 -1.0935 0.5649 +69147TIP3 H219049 9.722 6.208 13.758 1.4694 0.0124 -0.6644 +69148TIP3 OH219050 4.053 11.513 14.730 -0.2990 0.2264 0.2871 +69148TIP3 H119051 4.024 11.578 14.794 0.9730 0.3341 0.7771 +69148TIP3 H219052 4.082 11.565 14.655 1.7096 0.3429 1.0766 +69149TIP3 OH219053 1.787 2.921 13.097 -0.3710 0.1134 -0.0085 +69149TIP3 H119054 1.761 3.009 13.069 -0.4039 0.3290 0.6885 +69149TIP3 H219055 1.736 2.905 13.176 0.1672 -0.2467 0.2683 +69150TIP3 OH219056 0.717 9.312 12.847 0.2567 -0.0801 -0.2879 +69150TIP3 H119057 0.809 9.320 12.821 0.1165 1.6998 -0.3430 +69150TIP3 H219058 0.705 9.377 12.916 -1.1172 0.1755 -0.7282 +69151TIP3 OH219059 6.097 3.698 11.188 -0.4513 -0.0725 0.1353 +69151TIP3 H119060 6.008 3.714 11.157 -1.6896 -2.3400 2.1303 +69151TIP3 H219061 6.148 3.682 11.109 -2.0145 0.4487 -1.0202 +69152TIP3 OH219062 8.451 4.143 7.756 0.9917 -0.0102 -0.2649 +69152TIP3 H119063 8.401 4.149 7.675 1.2492 1.2634 -0.3485 +69152TIP3 H219064 8.534 4.103 7.731 0.8857 -0.0571 -0.5387 +69153TIP3 OH219065 0.692 9.931 8.455 0.1455 0.1111 -0.0856 +69153TIP3 H119066 0.686 9.954 8.547 -0.8351 -2.1783 0.5020 +69153TIP3 H219067 0.772 9.879 8.448 0.6916 1.0189 -0.7238 +69154TIP3 OH219068 4.366 7.192 9.455 0.1926 0.2725 0.4479 +69154TIP3 H119069 4.332 7.165 9.540 -0.3840 2.8027 1.1152 +69154TIP3 H219070 4.461 7.196 9.467 0.0533 1.4914 1.2901 +69155TIP3 OH219071 4.830 9.756 11.130 -0.0286 0.1305 0.2501 +69155TIP3 H119072 4.868 9.841 11.149 0.1242 -0.1115 1.0426 +69155TIP3 H219073 4.899 9.709 11.083 -0.7867 1.1087 -1.9689 +69156TIP3 OH219074 8.401 4.748 15.086 0.8089 -0.0100 -0.6638 +69156TIP3 H119075 8.424 4.679 15.024 0.3712 -1.3112 0.5572 +69156TIP3 H219076 8.469 4.814 15.075 2.3233 -1.5023 -0.5891 +69157TIP3 OH219077 3.228 10.665 9.570 -0.0581 -0.0282 0.1407 +69157TIP3 H119078 3.186 10.579 9.568 1.1046 -0.6483 1.0227 +69157TIP3 H219079 3.286 10.665 9.494 -1.9735 1.0510 -1.4148 +69158TIP3 OH219080 3.113 2.933 14.743 -0.0959 0.0491 0.4046 +69158TIP3 H119081 3.102 2.867 14.811 0.4751 0.2646 0.7072 +69158TIP3 H219082 3.208 2.949 14.740 0.3431 -2.1611 -2.4824 +69159TIP3 OH219083 1.285 10.882 7.986 -0.6862 0.4907 0.3195 +69159TIP3 H119084 1.306 10.957 8.042 -0.7407 0.8447 -0.1270 +69159TIP3 H219085 1.221 10.916 7.924 -0.4714 0.1575 -0.0914 +69160TIP3 OH219086 3.836 0.456 13.917 -0.5292 -0.4080 0.0694 +69160TIP3 H119087 3.784 0.430 13.992 -1.3857 2.6430 0.6763 +69160TIP3 H219088 3.783 0.522 13.872 0.8156 -0.6792 -2.0793 +69161TIP3 OH219089 8.280 8.360 14.219 -0.0614 -0.2193 0.0444 +69161TIP3 H119090 8.196 8.336 14.258 0.0047 -0.5834 -0.0343 +69161TIP3 H219091 8.279 8.319 14.132 0.6853 -1.2553 0.4925 +69162TIP3 OH219092 5.833 6.600 11.627 0.3317 -0.1473 -0.8998 +69162TIP3 H119093 5.867 6.511 11.631 0.0141 -0.2477 -0.3898 +69162TIP3 H219094 5.873 6.637 11.549 2.8554 0.2285 0.4398 +69163TIP3 OH219095 5.337 4.846 9.048 -0.2157 0.8105 0.4165 +69163TIP3 H119096 5.356 4.858 8.955 0.0561 0.5060 0.4293 +69163TIP3 H219097 5.263 4.903 9.065 -1.7804 -0.8507 -0.5087 +69164TIP3 OH219098 1.095 10.509 15.368 0.1204 0.0204 0.0553 +69164TIP3 H119099 1.113 10.462 15.450 1.3550 -1.7311 -1.1256 +69164TIP3 H219100 1.019 10.464 15.331 0.1907 0.1387 -0.2360 +69165TIP3 OH219101 1.153 10.988 9.465 0.3114 -0.3915 -0.2173 +69165TIP3 H119102 1.211 11.002 9.539 1.1582 -2.1003 -0.5269 +69165TIP3 H219103 1.065 11.002 9.500 0.4803 -3.6388 1.8152 +69166TIP3 OH219104 10.463 2.711 11.802 0.5707 -0.3084 0.5484 +69166TIP3 H119105 10.496 2.628 11.767 -1.7157 -1.1493 0.2677 +69166TIP3 H219106 10.479 2.774 11.732 0.6528 -0.9037 0.0170 +69167TIP3 OH219107 3.253 7.626 14.893 0.5120 0.2234 -0.2552 +69167TIP3 H119108 3.346 7.639 14.875 0.7147 0.3344 0.8033 +69167TIP3 H219109 3.210 7.636 14.808 1.3739 0.9860 -0.6114 +69168TIP3 OH219110 7.098 6.638 10.784 -0.0765 -0.2845 0.2426 +69168TIP3 H119111 7.138 6.697 10.720 -3.0469 -0.7356 -2.2602 +69168TIP3 H219112 7.044 6.695 10.839 -2.1107 -0.4391 -1.4976 +69169TIP3 OH219113 2.986 10.320 16.284 -0.2089 0.0308 -0.3210 +69169TIP3 H119114 2.973 10.401 16.235 -0.7157 -0.3802 -0.8774 +69169TIP3 H219115 2.937 10.254 16.235 -1.3023 -0.2600 1.1063 +69170TIP3 OH219116 6.067 5.704 10.569 -0.2047 0.0933 -0.0334 +69170TIP3 H119117 6.044 5.797 10.563 1.9179 0.7810 1.1641 +69170TIP3 H219118 6.145 5.696 10.514 -0.5421 -1.0783 -0.3591 +69171TIP3 OH219119 2.029 4.274 13.804 0.4144 0.4178 -0.4715 +69171TIP3 H119120 2.113 4.264 13.760 -0.6410 -1.2494 -2.3163 +69171TIP3 H219121 1.977 4.199 13.774 -1.3139 0.6604 1.6274 +69172TIP3 OH219122 0.871 10.008 11.558 -0.8378 -0.6146 0.2048 +69172TIP3 H119123 0.950 9.959 11.578 1.7583 2.0441 -2.4789 +69172TIP3 H219124 0.884 10.093 11.601 -1.3921 0.4233 -1.5467 +69173TIP3 OH219125 5.321 6.513 8.356 0.6357 0.2739 0.2698 +69173TIP3 H119126 5.302 6.424 8.387 0.8527 0.1101 -0.0539 +69173TIP3 H219127 5.362 6.499 8.270 -0.2650 0.7166 -0.2546 +69174TIP3 OH219128 10.847 10.504 13.410 0.2683 0.2483 0.0667 +69174TIP3 H119129 10.865 10.583 13.461 -0.5386 0.3219 0.2524 +69174TIP3 H219130 10.803 10.535 13.332 -2.1155 -0.1485 1.1528 +69175TIP3 OH219131 1.976 5.894 12.253 0.4146 0.1354 -0.0157 +69175TIP3 H119132 2.005 5.985 12.243 -1.2102 0.6744 -0.1186 +69175TIP3 H219133 1.881 5.898 12.244 0.2024 -1.4285 1.0914 +69176TIP3 OH219134 10.377 6.909 10.334 -0.0306 -0.1682 -0.1029 +69176TIP3 H119135 10.317 6.973 10.296 -1.4608 -2.6867 -2.4727 +69176TIP3 H219136 10.462 6.928 10.293 -0.4099 0.2908 -0.6843 +69177TIP3 OH219137 1.095 2.707 10.976 0.1149 0.1034 0.0643 +69177TIP3 H119138 1.082 2.653 11.053 -0.3512 -0.7245 -0.5767 +69177TIP3 H219139 1.190 2.714 10.967 0.1738 0.3721 0.8065 +69178TIP3 OH219140 8.295 2.768 11.359 0.8756 0.2857 -0.8427 +69178TIP3 H119141 8.279 2.721 11.441 1.5993 -0.9200 -1.3564 +69178TIP3 H219142 8.390 2.767 11.349 0.8054 0.5513 -1.6105 +69179TIP3 OH219143 8.427 4.602 11.213 -0.2403 0.1104 -0.3183 +69179TIP3 H119144 8.396 4.566 11.130 0.2430 -0.6018 -0.2016 +69179TIP3 H219145 8.498 4.543 11.239 -0.0836 0.5969 0.3696 +69180TIP3 OH219146 8.967 0.786 8.442 -0.0236 -0.1969 -0.0461 +69180TIP3 H119147 9.002 0.874 8.450 0.5266 -0.3794 -0.3983 +69180TIP3 H219148 8.885 0.788 8.491 0.3081 0.3254 0.4938 +69181TIP3 OH219149 8.058 0.071 12.955 -0.4586 0.2264 -0.6760 +69181TIP3 H119150 7.978 0.058 13.005 -0.4709 0.2597 -0.6876 +69181TIP3 H219151 8.116 0.001 12.984 0.8230 2.1919 1.9652 +69182TIP3 OH219152 7.268 10.584 15.840 -0.7325 -0.2507 -0.1015 +69182TIP3 H119153 7.223 10.569 15.757 -2.0537 0.4719 0.4527 +69182TIP3 H219154 7.343 10.525 15.837 -1.1234 -0.7313 -1.5162 +69183TIP3 OH219155 4.421 5.279 12.343 0.2746 0.4138 -0.1031 +69183TIP3 H119156 4.353 5.322 12.291 -1.2979 0.4647 1.8963 +69183TIP3 H219157 4.450 5.205 12.289 -2.6120 -0.6466 -0.3482 +69184TIP3 OH219158 0.596 0.171 9.089 -0.1022 0.5653 -0.3767 +69184TIP3 H119159 0.661 0.103 9.070 -0.1510 0.3684 0.1357 +69184TIP3 H219160 0.564 0.198 9.003 0.5596 0.5727 -0.6256 +69185TIP3 OH219161 5.124 0.270 11.990 -0.2949 0.5120 -0.4461 +69185TIP3 H119162 5.073 0.326 12.049 -1.0263 0.6706 -1.2163 +69185TIP3 H219163 5.060 0.237 11.928 0.4064 0.0362 -0.9190 +69186TIP3 OH219164 6.998 5.235 9.165 0.0768 0.3165 -0.0628 +69186TIP3 H119165 7.010 5.190 9.082 -0.5617 -0.3509 0.1978 +69186TIP3 H219166 6.904 5.244 9.175 0.1083 -0.3299 0.9538 +69187TIP3 OH219167 5.121 6.815 14.284 0.9401 -0.0747 -0.3281 +69187TIP3 H119168 5.079 6.734 14.313 0.7067 -0.0122 -0.4874 +69187TIP3 H219169 5.133 6.803 14.190 0.5074 0.2536 -0.4268 +69188TIP3 OH219170 1.485 0.100 2.777 -0.0900 -0.1611 -0.1522 +69188TIP3 H119171 1.447 0.188 2.776 0.3412 0.0686 1.2338 +69188TIP3 H219172 1.529 0.092 2.692 -0.8442 0.6291 -0.6387 +69189TIP3 OH219173 0.090 2.446 14.010 0.1902 0.3895 -0.1881 +69189TIP3 H119174 0.149 2.377 13.982 -1.3303 -1.1932 0.3466 +69189TIP3 H219175 0.072 2.496 13.930 0.0416 -0.8189 -0.9319 +69190TIP3 OH219176 0.114 9.630 9.499 -0.3224 -0.0489 -0.9974 +69190TIP3 H119177 0.202 9.612 9.464 0.0861 -0.4010 0.1876 +69190TIP3 H219178 0.062 9.652 9.421 0.7554 -0.0451 -1.7428 +69191TIP3 OH219179 2.744 7.220 10.822 -0.0396 -0.6028 -0.4462 +69191TIP3 H119180 2.837 7.234 10.806 0.0286 -0.3494 0.1546 +69191TIP3 H219181 2.710 7.184 10.740 0.7726 -1.5529 -0.3782 +69192TIP3 OH219182 2.166 10.986 13.629 0.3666 0.0922 0.5071 +69192TIP3 H119183 2.254 11.010 13.659 1.2430 -2.0634 -0.1475 +69192TIP3 H219184 2.181 10.939 13.547 -1.5268 0.7969 -0.2859 +69193TIP3 OH219185 10.965 6.032 12.721 0.1784 -0.3998 -0.5101 +69193TIP3 H119186 10.896 6.073 12.669 1.6651 0.2426 -2.0478 +69193TIP3 H219187 10.958 5.939 12.701 -1.3303 -0.5893 0.7176 +69194TIP3 OH219188 6.151 8.802 15.878 -0.1563 -0.7381 -0.6241 +69194TIP3 H119189 6.218 8.734 15.873 -2.0449 -2.6921 -1.2927 +69194TIP3 H219190 6.123 8.801 15.969 -0.2828 -1.0013 -0.6626 +69195TIP3 OH219191 1.258 5.541 13.450 0.8546 0.6852 -0.4552 +69195TIP3 H119192 1.296 5.629 13.446 0.6841 0.8437 0.7960 +69195TIP3 H219193 1.269 5.515 13.542 1.3896 -0.8274 -0.9208 +69196TIP3 OH219194 1.324 4.070 13.397 -0.0394 -0.0829 -0.6365 +69196TIP3 H119195 1.328 3.974 13.399 0.1637 -0.0746 1.7876 +69196TIP3 H219196 1.304 4.095 13.487 1.7082 2.2259 -0.7922 +69197TIP3 OH219197 4.902 8.623 8.638 0.0391 0.4809 -0.6975 +69197TIP3 H119198 4.887 8.718 8.642 -0.5594 0.3460 0.5686 +69197TIP3 H219199 4.970 8.606 8.702 0.2511 0.0567 -1.0265 +69198TIP3 OH219200 0.239 6.992 10.910 0.3336 -0.4636 -0.4279 +69198TIP3 H119201 0.263 7.046 10.986 -0.0290 -1.0993 0.1487 +69198TIP3 H219202 0.319 6.989 10.857 -0.1125 2.1286 -1.4176 +69199TIP3 OH219203 2.289 7.148 10.109 0.2963 -0.4419 0.0066 +69199TIP3 H119204 2.284 7.105 10.195 0.1156 -0.0567 0.1922 +69199TIP3 H219205 2.377 7.128 10.077 0.3214 -0.6947 0.2228 +69200TIP3 OH219206 7.845 11.625 11.174 -0.8262 0.0151 0.4758 +69200TIP3 H119207 7.818 11.537 11.198 -1.8827 -0.0001 -0.6752 +69200TIP3 H219208 7.939 11.618 11.157 -1.0743 -1.1226 -0.5695 +69201TIP3 OH219209 7.716 0.741 10.210 0.4210 0.0414 -0.2200 +69201TIP3 H119210 7.666 0.818 10.237 -0.8164 -1.2881 1.5606 +69201TIP3 H219211 7.674 0.713 10.129 0.1746 0.6430 -0.3036 +69202TIP3 OH219212 9.654 0.911 10.046 -0.0683 -0.1789 0.2688 +69202TIP3 H119213 9.678 0.834 10.098 -0.3485 -0.6628 -0.3044 +69202TIP3 H219214 9.560 0.901 10.030 -0.6785 1.5465 2.2413 +69203TIP3 OH219215 8.211 1.162 14.993 0.0502 0.3912 -0.3817 +69203TIP3 H119216 8.195 1.087 14.934 -0.6592 -0.1672 0.4946 +69203TIP3 H219217 8.307 1.167 14.999 0.1359 0.3687 -1.4552 +69204TIP3 OH219218 0.654 5.625 14.546 -0.5218 -0.0867 -0.3623 +69204TIP3 H119219 0.582 5.662 14.597 0.6240 0.4879 0.8934 +69204TIP3 H219220 0.662 5.535 14.579 -0.7935 -0.2268 -0.6664 +69205TIP3 OH219221 2.106 3.400 9.412 -0.6091 0.6121 0.9041 +69205TIP3 H119222 2.083 3.458 9.339 -2.2417 0.0292 0.9097 +69205TIP3 H219223 2.125 3.316 9.370 -0.1319 0.6505 1.0433 +69206TIP3 OH219224 9.869 5.951 8.514 -0.7251 0.3771 0.0080 +69206TIP3 H119225 9.907 6.036 8.535 1.4676 0.2891 -2.8940 +69206TIP3 H219226 9.775 5.962 8.527 -0.1877 1.8738 3.7086 +69207TIP3 OH219227 5.765 10.879 12.669 0.7175 1.0201 0.4520 +69207TIP3 H119228 5.685 10.893 12.719 0.3223 -0.0774 0.1437 +69207TIP3 H219229 5.794 10.791 12.693 1.4213 1.1152 -0.0065 +69208TIP3 OH219230 8.708 0.351 11.310 -0.2924 0.5402 0.1851 +69208TIP3 H119231 8.633 0.297 11.335 -0.1596 -0.4934 -1.4809 +69208TIP3 H219232 8.775 0.287 11.285 -0.0091 1.4649 -1.5196 +69209TIP3 OH219233 2.240 2.881 12.424 -0.2198 0.2438 0.5337 +69209TIP3 H119234 2.284 2.933 12.357 1.2388 -0.9405 0.5149 +69209TIP3 H219235 2.147 2.892 12.405 0.0295 2.6045 0.3930 +69210TIP3 OH219236 8.693 10.382 10.313 0.4199 0.6199 -0.6998 +69210TIP3 H119237 8.675 10.433 10.392 -0.7879 1.6203 -1.5807 +69210TIP3 H219238 8.720 10.296 10.346 0.7179 1.2483 0.7998 +69211TIP3 OH219239 0.692 3.104 11.561 -0.0708 0.1207 -0.4706 +69211TIP3 H119240 0.785 3.099 11.585 -0.0170 0.0052 -0.7076 +69211TIP3 H219241 0.685 3.056 11.479 -0.5276 -0.7649 0.0796 +69212TIP3 OH219242 8.452 8.111 15.082 -0.0947 0.3568 -0.0412 +69212TIP3 H119243 8.455 8.047 15.154 0.4531 -0.7264 -1.0033 +69212TIP3 H219244 8.358 8.127 15.069 -0.3114 -1.2377 -0.6174 +69213TIP3 OH219245 8.332 2.253 9.996 -0.0026 -0.0372 -0.2676 +69213TIP3 H119246 8.364 2.305 10.070 -0.0756 -0.1189 -0.1786 +69213TIP3 H219247 8.278 2.314 9.945 -0.4177 -0.1310 0.0542 +69214TIP3 OH219248 4.115 8.461 13.034 0.1152 0.8579 0.0089 +69214TIP3 H119249 4.054 8.487 13.103 0.5806 -2.4422 1.9084 +69214TIP3 H219250 4.060 8.423 12.966 -0.1324 0.4654 0.4243 +69215TIP3 OH219251 9.737 4.122 15.622 0.2412 -0.4935 0.9579 +69215TIP3 H119252 9.679 4.190 15.656 1.5742 0.7282 0.9290 +69215TIP3 H219253 9.682 4.044 15.614 -2.2681 1.3546 -2.1352 +69216TIP3 OH219254 8.540 3.040 7.547 0.4591 0.5025 -0.5627 +69216TIP3 H119255 8.538 3.101 7.620 0.4380 0.2064 -0.3127 +69216TIP3 H219256 8.452 3.003 7.544 0.4202 0.6189 -0.8255 +69217TIP3 OH219257 2.530 2.142 13.937 -0.2080 -0.8015 0.1841 +69217TIP3 H119258 2.479 2.062 13.944 0.3507 -1.2959 -0.9933 +69217TIP3 H219259 2.466 2.210 13.914 -0.7019 -0.8708 1.3146 +69218TIP3 OH219260 2.422 0.454 10.510 -0.8225 0.2766 0.0420 +69218TIP3 H119261 2.478 0.436 10.586 -1.8807 1.1299 1.0719 +69218TIP3 H219262 2.479 0.440 10.434 -0.0276 -1.6143 0.9378 +69219TIP3 OH219263 3.210 2.869 7.456 0.3693 -0.7313 -0.4015 +69219TIP3 H119264 3.246 2.885 7.543 -1.4317 -3.3371 0.9675 +69219TIP3 H219265 3.192 2.775 7.454 -4.9993 -0.0310 -1.2459 +69220TIP3 OH219266 9.926 4.563 8.797 -0.0817 0.3157 -0.2759 +69220TIP3 H119267 9.934 4.619 8.874 0.1422 1.2206 -0.9437 +69220TIP3 H219268 9.951 4.619 8.724 -0.4338 -0.4870 -1.0268 +69221TIP3 OH219269 7.300 8.520 14.953 0.1150 0.1431 0.2282 +69221TIP3 H119270 7.357 8.579 14.903 -0.1728 -0.8495 -1.3385 +69221TIP3 H219271 7.221 8.514 14.900 -0.0937 -1.1799 0.6700 +69222TIP3 OH219272 10.465 8.888 11.878 0.0526 -0.0037 -0.0107 +69222TIP3 H119273 10.540 8.849 11.833 1.0800 1.2890 0.5342 +69222TIP3 H219274 10.436 8.820 11.940 1.0228 -0.3635 0.0580 +69223TIP3 OH219275 8.988 5.027 10.288 0.3336 -0.3706 0.0308 +69223TIP3 H119276 8.927 4.959 10.258 -1.6347 0.2395 2.3405 +69223TIP3 H219277 8.940 5.109 10.276 0.9807 0.2029 1.1750 +69224TIP3 OH219278 0.459 10.439 8.954 0.6413 0.0715 0.2264 +69224TIP3 H119279 0.419 10.492 9.024 1.1427 0.1561 0.4492 +69224TIP3 H219280 0.394 10.371 8.936 0.4068 0.1868 0.6156 +69225TIP3 OH219281 6.369 5.351 12.643 -0.0298 0.6302 -0.5700 +69225TIP3 H119282 6.404 5.266 12.617 -2.1295 -1.0036 1.5769 +69225TIP3 H219283 6.308 5.375 12.573 -1.6225 -1.0994 0.1632 +69226TIP3 OH219284 6.365 2.559 15.213 0.3372 -0.3234 0.4230 +69226TIP3 H119285 6.426 2.492 15.243 -0.9413 -0.5506 2.8282 +69226TIP3 H219286 6.420 2.636 15.198 1.4819 -1.1427 0.2793 +69227TIP3 OH219287 2.243 9.667 12.849 0.4713 0.1699 -0.3682 +69227TIP3 H119288 2.168 9.650 12.792 1.0373 -0.0885 -1.0489 +69227TIP3 H219289 2.282 9.580 12.864 -1.4494 -0.3017 2.9911 +69228TIP3 OH219290 5.949 8.265 14.731 -0.0645 0.3086 -0.3397 +69228TIP3 H119291 5.938 8.341 14.788 -0.0497 0.4290 -0.4954 +69228TIP3 H219292 5.982 8.301 14.649 1.1500 -0.0062 -0.0112 +69229TIP3 OH219293 11.668 3.581 11.572 -0.7507 -0.6811 -0.3908 +69229TIP3 H119294 11.701 3.627 11.495 -0.6196 0.6206 0.4067 +69229TIP3 H219295 11.579 3.615 11.583 0.2988 1.6721 1.8622 +69230TIP3 OH219296 0.680 7.639 15.596 0.2416 -0.3694 0.2362 +69230TIP3 H119297 0.613 7.571 15.596 -1.9602 1.6290 -0.0342 +69230TIP3 H219298 0.722 7.631 15.681 -2.0025 -0.2815 1.4418 +69231TIP3 OH219299 7.274 11.477 13.361 0.3382 -0.4510 0.2039 +69231TIP3 H119300 7.226 11.394 13.364 -0.8814 0.1485 -1.4698 +69231TIP3 H219301 7.209 11.544 13.380 1.1463 0.1924 0.7640 +69232TIP3 OH219302 5.644 9.603 8.567 0.0011 -0.4015 -0.1402 +69232TIP3 H119303 5.699 9.557 8.503 -0.0955 -0.6881 -0.0210 +69232TIP3 H219304 5.568 9.632 8.518 -0.4724 -1.3440 0.0067 +69233TIP3 OH219305 2.537 2.148 15.220 -0.2178 -0.0702 -0.4445 +69233TIP3 H119306 2.587 2.228 15.202 -0.6474 0.4377 0.5446 +69233TIP3 H219307 2.579 2.110 15.298 0.5335 -1.2997 -1.4047 +69234TIP3 OH219308 5.869 8.153 12.879 0.2721 -0.4388 0.0939 +69234TIP3 H119309 5.923 8.201 12.942 -0.1987 -2.6927 2.3359 +69234TIP3 H219310 5.780 8.183 12.896 0.2493 -0.3314 -0.2063 +69235TIP3 OH219311 11.626 10.517 8.736 -0.2050 0.3191 -0.0597 +69235TIP3 H119312 11.625 10.589 8.673 0.5021 0.9670 0.6428 +69235TIP3 H219313 11.581 10.551 8.813 0.6288 0.2259 0.4868 +69236TIP3 OH219314 3.390 5.399 10.312 -0.4032 -0.0369 -0.1763 +69236TIP3 H119315 3.310 5.375 10.264 -0.8484 1.1187 -0.0387 +69236TIP3 H219316 3.413 5.485 10.279 0.4526 -0.0996 0.2353 +69237TIP3 OH219317 3.391 7.665 11.107 0.6342 0.0061 -0.4418 +69237TIP3 H119318 3.435 7.662 11.022 0.7715 1.5794 -0.4453 +69237TIP3 H219319 3.414 7.750 11.144 1.0824 -0.8952 1.4706 +69238TIP3 OH219320 2.023 1.838 9.045 0.7800 0.0543 0.0685 +69238TIP3 H119321 1.953 1.892 9.081 -1.2378 -1.8834 -0.6883 +69238TIP3 H219322 2.050 1.783 9.118 0.8568 0.1697 0.1272 +69239TIP3 OH219323 10.431 1.803 9.378 0.3259 0.1951 -0.1759 +69239TIP3 H119324 10.364 1.736 9.365 0.5339 -0.6145 2.3611 +69239TIP3 H219325 10.387 1.871 9.428 1.1505 0.0758 0.7280 +69240TIP3 OH219326 5.187 8.208 11.524 -0.0959 0.4609 0.0588 +69240TIP3 H119327 5.201 8.303 11.523 -3.6352 1.2255 2.2934 +69240TIP3 H219328 5.094 8.198 11.547 0.0415 -3.5788 -0.4048 +69241TIP3 OH219329 10.164 3.686 9.326 -0.8445 -0.5521 0.6504 +69241TIP3 H119330 10.164 3.720 9.237 0.0922 0.3590 0.9711 +69241TIP3 H219331 10.076 3.651 9.340 -2.0332 2.1561 0.4317 +69242TIP3 OH219332 3.483 2.572 14.713 0.2405 -0.1616 0.2270 +69242TIP3 H119333 3.496 2.634 14.641 0.0808 -1.1242 -0.6484 +69242TIP3 H219334 3.436 2.622 14.779 0.9509 0.9284 -0.0606 +69243TIP3 OH219335 1.270 2.383 9.016 0.6176 0.1131 0.7314 +69243TIP3 H119336 1.292 2.399 8.924 0.0157 1.2666 0.7671 +69243TIP3 H219337 1.334 2.318 9.045 1.2103 0.1961 -0.3286 +69244TIP3 OH219338 0.390 8.746 12.732 0.0049 0.7715 0.0778 +69244TIP3 H119339 0.327 8.792 12.788 1.3008 -0.3314 2.5903 +69244TIP3 H219340 0.341 8.672 12.696 -0.7929 1.3691 -0.0823 +69245TIP3 OH219341 8.073 8.479 15.129 -0.5007 -0.0377 0.3424 +69245TIP3 H119342 8.046 8.569 15.111 -1.6266 -0.1493 1.3469 +69245TIP3 H219343 8.117 8.450 15.049 2.8488 2.4446 1.0818 +69246TIP3 OH219344 11.700 4.410 9.137 -0.1731 0.1726 -0.6941 +69246TIP3 H119345 11.612 4.377 9.155 1.0685 -2.6644 0.8897 +69246TIP3 H219346 11.756 4.363 9.198 2.6452 0.7792 -2.6115 +69247TIP3 OH219347 0.024 3.948 12.996 0.4333 -0.3481 0.2552 +69247TIP3 H119348 0.056 3.950 12.906 -1.4647 1.6127 -0.4517 +69247TIP3 H219349 0.098 3.913 13.046 2.1513 0.0417 -1.8248 +69248TIP3 OH219350 6.648 6.376 10.595 -0.2059 0.0006 -0.3338 +69248TIP3 H119351 6.709 6.435 10.551 1.2177 -3.0575 -2.8900 +69248TIP3 H219352 6.704 6.316 10.644 -1.4578 -0.4997 0.5219 +69249TIP3 OH219353 10.790 11.505 9.268 0.0573 0.6771 -0.5001 +69249TIP3 H119354 10.707 11.539 9.302 0.1672 2.3721 -1.7828 +69249TIP3 H219355 10.857 11.547 9.322 0.1148 -0.2949 0.2030 +69250TIP3 OH219356 1.537 9.036 9.190 0.1432 -0.7675 0.0121 +69250TIP3 H119357 1.477 9.100 9.150 0.5708 -0.7738 -0.6572 +69250TIP3 H219358 1.527 9.050 9.284 1.0147 1.0509 -0.1106 +69251TIP3 OH219359 11.286 8.232 11.641 0.0696 -0.5105 -0.2757 +69251TIP3 H119360 11.353 8.283 11.597 -0.4346 1.1041 0.7591 +69251TIP3 H219361 11.321 8.216 11.729 -0.1998 -1.1257 -0.2693 +69252TIP3 OH219362 10.641 2.054 11.916 0.0961 -0.4906 0.3574 +69252TIP3 H119363 10.694 2.091 11.845 -0.3252 0.5210 0.5446 +69252TIP3 H219364 10.555 2.040 11.875 -0.1840 0.2147 0.6756 +69253TIP3 OH219365 8.503 7.855 9.834 0.2564 -0.0397 -0.0347 +69253TIP3 H119366 8.443 7.781 9.833 0.5683 -0.3340 1.4142 +69253TIP3 H219367 8.460 7.922 9.781 -1.0221 -0.4933 0.4060 +69254TIP3 OH219368 4.896 8.046 14.379 0.1216 0.2724 0.1361 +69254TIP3 H119369 4.828 8.041 14.447 -0.9063 -0.6993 -0.9128 +69254TIP3 H219370 4.855 8.094 14.308 0.0426 -1.3936 -1.0101 +69255TIP3 OH219371 7.857 10.149 15.808 -0.0969 -0.0659 0.1177 +69255TIP3 H119372 7.810 10.233 15.806 -1.0521 -0.5895 0.0772 +69255TIP3 H219373 7.817 10.100 15.880 2.3961 0.5699 2.0885 +69256TIP3 OH219374 4.895 9.048 10.023 0.3647 0.1596 0.2765 +69256TIP3 H119375 4.812 9.009 9.998 -0.1734 1.3370 0.1360 +69256TIP3 H219376 4.876 9.099 10.102 1.2271 -0.5107 0.9409 +69257TIP3 OH219377 4.842 1.875 9.186 -0.1932 0.3415 0.0472 +69257TIP3 H119378 4.799 1.871 9.272 0.0810 -1.4930 0.1331 +69257TIP3 H219379 4.774 1.846 9.125 0.7775 -2.4978 0.1739 +69258TIP3 OH219380 1.602 8.278 13.407 -0.2623 -0.0301 0.5863 +69258TIP3 H119381 1.651 8.256 13.327 -0.7814 0.1775 0.2016 +69258TIP3 H219382 1.661 8.257 13.478 1.1992 2.1295 0.1075 +69259TIP3 OH219383 5.518 3.336 9.788 -0.3686 -0.0287 -0.4916 +69259TIP3 H119384 5.457 3.299 9.852 -1.3194 1.7884 -0.2699 +69259TIP3 H219385 5.493 3.429 9.782 -0.9333 -0.2642 -4.1385 +69260TIP3 OH219386 4.879 3.430 11.790 -0.3888 -0.5725 -0.0444 +69260TIP3 H119387 4.822 3.476 11.728 -0.2963 0.2073 0.4291 +69260TIP3 H219388 4.965 3.471 11.779 -0.2678 -0.7304 0.2828 +69261TIP3 OH219389 3.415 3.069 7.988 0.2574 0.0780 0.1616 +69261TIP3 H119390 3.418 2.974 7.973 -1.2337 -0.0114 0.2398 +69261TIP3 H219391 3.484 3.085 8.052 -0.4305 -1.1997 1.2899 +69262TIP3 OH219392 1.745 2.135 11.674 0.1291 -0.2117 -0.0392 +69262TIP3 H119393 1.780 2.046 11.671 -2.5319 -1.3189 -1.3769 +69262TIP3 H219394 1.671 2.130 11.735 -0.7798 0.7494 -1.0156 +69263TIP3 OH219395 9.457 3.551 9.495 0.2820 0.5533 0.3098 +69263TIP3 H119396 9.466 3.512 9.582 -1.6216 -2.2474 -0.5895 +69263TIP3 H219397 9.370 3.592 9.496 0.5623 1.1642 -0.0439 +69264TIP3 OH219398 9.303 7.611 13.775 0.7176 0.4359 -0.1836 +69264TIP3 H119399 9.256 7.528 13.781 1.2326 0.2128 1.1592 +69264TIP3 H219400 9.380 7.599 13.831 1.9151 1.1069 -1.6115 +69265TIP3 OH219401 5.935 2.867 12.431 -0.2891 -0.1317 0.0958 +69265TIP3 H119402 5.840 2.866 12.423 -0.3567 0.6848 0.6717 +69265TIP3 H219403 5.952 2.882 12.524 0.3795 1.2349 -0.2187 +69266TIP3 OH219404 9.448 7.271 8.666 -0.5893 -0.1552 -0.0836 +69266TIP3 H119405 9.381 7.286 8.600 -0.4422 -0.2950 -0.2639 +69266TIP3 H219406 9.525 7.245 8.617 -0.6481 -0.8587 0.1747 +69267TIP3 OH219407 6.653 7.843 11.412 0.5366 -0.4534 -0.7476 +69267TIP3 H119408 6.740 7.820 11.445 1.9264 1.4259 -2.7591 +69267TIP3 H219409 6.666 7.853 11.317 -1.6340 0.8268 -0.9650 +69268TIP3 OH219410 6.813 6.511 14.017 0.3315 -0.1523 0.1935 +69268TIP3 H119411 6.731 6.478 13.981 -0.0586 -0.9424 1.6953 +69268TIP3 H219412 6.822 6.599 13.981 0.0434 -0.8951 -1.8381 +69269TIP3 OH219413 0.480 9.533 12.564 -0.4023 -0.3045 -0.5310 +69269TIP3 H119414 0.478 9.591 12.640 -0.7925 0.8033 -1.3736 +69269TIP3 H219415 0.427 9.577 12.498 -1.0014 -1.7928 -1.0829 +69270TIP3 OH219416 11.669 1.381 13.827 -0.1158 -0.5712 -0.7302 +69270TIP3 H119417 11.590 1.368 13.878 -0.4590 -0.3624 -1.1941 +69270TIP3 H219418 11.741 1.376 13.890 -0.3670 -2.3791 -0.5352 +69271TIP3 OH219419 2.980 4.750 11.221 0.1631 0.2522 0.1587 +69271TIP3 H119420 3.014 4.686 11.284 -0.1317 -0.8837 -0.8041 +69271TIP3 H219421 2.937 4.697 11.154 0.5783 1.4161 -1.0698 +69272TIP3 OH219422 11.485 7.724 14.372 -0.1863 -0.0759 -0.4203 +69272TIP3 H119423 11.433 7.674 14.434 0.0105 -0.4668 -0.5714 +69272TIP3 H219424 11.536 7.784 14.427 -0.3193 -0.1317 -0.2332 +69273TIP3 OH219425 5.521 8.182 7.496 -0.1434 -0.2712 0.2100 +69273TIP3 H119426 5.500 8.244 7.566 1.4064 1.8077 -1.0111 +69273TIP3 H219427 5.616 8.172 7.500 -0.1177 -0.7920 -1.0204 +69274TIP3 OH219428 4.907 1.665 13.389 -0.2199 0.8353 -0.2244 +69274TIP3 H119429 4.922 1.680 13.483 -0.9459 0.1600 0.0127 +69274TIP3 H219430 4.860 1.582 13.386 1.4373 -0.1166 -1.3133 +69275TIP3 OH219431 5.619 9.601 14.880 -0.0780 0.3411 -0.0339 +69275TIP3 H119432 5.657 9.624 14.795 0.6897 -1.4230 -0.2227 +69275TIP3 H219433 5.645 9.510 14.894 -0.5273 0.4621 1.9244 +69276TIP3 OH219434 9.975 3.242 11.079 0.1219 0.2885 0.0364 +69276TIP3 H119435 9.906 3.294 11.038 -1.3413 -1.2885 0.3951 +69276TIP3 H219436 10.021 3.201 11.006 -0.1415 0.3536 -0.1676 +69277TIP3 OH219437 10.424 0.215 14.989 -0.3785 -0.6562 0.1637 +69277TIP3 H119438 10.386 0.128 14.973 -0.0330 -0.7271 -0.3119 +69277TIP3 H219439 10.351 0.276 14.978 0.1162 -0.5201 -3.6287 +69278TIP3 OH219440 6.308 6.446 9.578 0.3928 -1.0761 -0.5083 +69278TIP3 H119441 6.392 6.448 9.532 1.0916 0.3619 0.7369 +69278TIP3 H219442 6.318 6.374 9.641 0.1595 -1.7821 -1.2563 +69279TIP3 OH219443 9.496 11.328 15.156 0.0711 0.7033 0.5602 +69279TIP3 H119444 9.526 11.416 15.136 -0.0891 0.4231 -1.0257 +69279TIP3 H219445 9.572 11.286 15.197 0.2645 1.4445 0.9853 +69280TIP3 OH219446 5.064 0.582 15.792 0.0281 -0.2630 -0.1116 +69280TIP3 H119447 5.010 0.633 15.731 -0.3935 -0.3786 0.1587 +69280TIP3 H219448 5.110 0.648 15.843 -0.3496 -0.1492 0.0897 +69281TIP3 OH219449 4.346 3.135 14.461 -0.3807 0.0042 0.1814 +69281TIP3 H119450 4.302 3.201 14.515 -0.5584 -2.5637 3.4479 +69281TIP3 H219451 4.424 3.180 14.428 -1.9689 2.6724 -0.2613 +69282TIP3 OH219452 8.617 0.196 9.629 -0.9951 0.1113 0.3408 +69282TIP3 H119453 8.675 0.187 9.553 -0.9743 1.8531 0.1185 +69282TIP3 H219454 8.584 0.107 9.643 0.4754 -0.6300 -0.5090 +69283TIP3 OH219455 2.416 10.662 14.433 0.2726 0.4093 -0.1628 +69283TIP3 H119456 2.501 10.699 14.454 1.3360 -1.3731 -1.1574 +69283TIP3 H219457 2.399 10.689 14.343 0.8180 -1.0248 -0.7161 +69284TIP3 OH219458 9.059 5.889 10.457 -0.3124 -0.0353 0.0400 +69284TIP3 H119459 8.986 5.924 10.508 -0.3792 0.0998 -0.1497 +69284TIP3 H219460 9.020 5.856 10.377 0.0085 1.4273 -0.7476 +69285TIP3 OH219461 5.673 5.520 15.055 -0.0312 -0.0673 0.3347 +69285TIP3 H119462 5.682 5.498 14.963 0.7362 -1.0347 0.6167 +69285TIP3 H219463 5.632 5.442 15.094 -2.6839 1.2340 0.4265 +69286TIP3 OH219464 2.884 5.616 12.256 -0.1802 -0.0199 0.2566 +69286TIP3 H119465 2.931 5.691 12.218 0.0911 0.3460 1.2879 +69286TIP3 H219466 2.941 5.584 12.325 -1.2342 0.1526 1.2374 +69287TIP3 OH219467 0.263 5.970 12.418 -0.2952 0.0154 0.0813 +69287TIP3 H119468 0.243 6.033 12.349 -1.3982 -0.8854 -0.4392 +69287TIP3 H219469 0.241 5.885 12.381 1.8183 -0.7890 0.5324 +69288TIP3 OH219470 7.998 3.637 11.547 0.0029 0.4031 -0.0161 +69288TIP3 H119471 7.909 3.672 11.539 0.2053 1.4959 1.9233 +69288TIP3 H219472 8.041 3.662 11.465 -1.2855 0.3695 -0.7304 +69289TIP3 OH219473 2.531 8.461 13.511 -0.4469 -0.4471 0.1507 +69289TIP3 H119474 2.620 8.483 13.538 -0.5233 0.9276 -0.6244 +69289TIP3 H219475 2.509 8.383 13.562 1.9481 -2.1097 -1.1512 +69290TIP3 OH219476 1.465 1.013 14.438 0.2595 -0.0577 -0.7168 +69290TIP3 H119477 1.471 0.983 14.347 -3.0913 1.3753 -1.5725 +69290TIP3 H219478 1.390 0.965 14.474 1.2896 -0.3069 1.2104 +69291TIP3 OH219479 8.738 10.948 8.994 -0.6321 0.5848 -0.2996 +69291TIP3 H119480 8.832 10.950 9.013 -0.8122 1.0282 0.5816 +69291TIP3 H219481 8.728 10.877 8.930 0.3056 0.5763 -0.4486 +69292TIP3 OH219482 10.509 2.433 7.618 -0.9661 -1.0194 0.2587 +69292TIP3 H119483 10.483 2.396 7.702 -1.9579 -0.7599 0.0783 +69292TIP3 H219484 10.453 2.389 7.554 -1.2012 -0.1966 -0.1098 +69293TIP3 OH219485 6.322 1.321 10.856 -0.2905 0.3396 -0.3037 +69293TIP3 H119486 6.272 1.351 10.780 -1.3642 0.7759 0.5329 +69293TIP3 H219487 6.343 1.230 10.837 2.8528 1.4365 -2.8159 +69294TIP3 OH219488 4.185 5.483 10.104 0.1929 -0.2055 -0.4176 +69294TIP3 H119489 4.268 5.531 10.107 0.9214 -1.4100 -0.5553 +69294TIP3 H219490 4.185 5.430 10.183 -1.2107 0.9519 0.4066 +69295TIP3 OH219491 3.906 1.917 9.143 -0.2348 -0.1153 0.3366 +69295TIP3 H119492 3.861 1.837 9.117 0.3992 -0.3810 0.0577 +69295TIP3 H219493 3.851 1.954 9.213 -2.5814 1.1776 -2.0313 +69296TIP3 OH219494 11.361 10.794 10.582 -0.0889 -0.1075 0.7668 +69296TIP3 H119495 11.298 10.777 10.512 0.8603 0.0106 -0.1320 +69296TIP3 H219496 11.322 10.753 10.660 -1.1501 -0.2422 0.1801 +69297TIP3 OH219497 0.012 8.982 10.948 -0.0686 0.6402 -0.2204 +69297TIP3 H119498 -0.012 8.935 10.868 -0.4308 1.0496 -0.3522 +69297TIP3 H219499 0.014 9.074 10.922 1.1787 0.6722 -0.1043 +69298TIP3 OH219500 7.859 6.088 13.363 -0.3927 -0.4128 0.3175 +69298TIP3 H119501 7.928 6.082 13.296 0.8689 -0.0417 1.5500 +69298TIP3 H219502 7.810 6.166 13.339 -0.3816 -0.6586 -0.5559 +69299TIP3 OH219503 3.801 2.521 14.335 0.6298 -0.3436 -0.0737 +69299TIP3 H119504 3.761 2.506 14.420 -0.0416 -0.8665 -0.4791 +69299TIP3 H219505 3.732 2.503 14.271 0.7429 1.2477 -0.7023 +69300TIP3 OH219506 4.149 10.862 11.023 0.5481 -1.1376 -0.6515 +69300TIP3 H119507 4.235 10.866 10.981 1.0407 1.4288 0.4211 +69300TIP3 H219508 4.169 10.851 11.116 -0.3164 -0.9174 -0.4312 +69301TIP3 OH219509 9.709 8.003 14.327 -0.4630 0.1339 -0.1477 +69301TIP3 H119510 9.624 8.009 14.372 -0.4340 0.6430 -0.1521 +69301TIP3 H219511 9.772 7.990 14.397 -0.4162 0.9407 -0.0358 +69302TIP3 OH219512 4.322 2.615 15.973 0.4046 1.0456 -0.1876 +69302TIP3 H119513 4.255 2.548 15.957 -1.5290 2.6171 0.8684 +69302TIP3 H219514 4.361 2.631 15.887 -3.1148 2.5923 -1.7107 +69303TIP3 OH219515 7.928 5.823 2.636 0.0117 -0.0595 0.2577 +69303TIP3 H119516 7.901 5.731 2.633 1.9193 -0.6507 -0.1456 +69303TIP3 H219517 7.846 5.872 2.630 -1.2792 -1.6984 2.8258 +69304TIP3 OH219518 6.901 2.715 14.438 0.3553 -0.1632 0.7350 +69304TIP3 H119519 6.857 2.756 14.363 1.2871 0.4544 0.5031 +69304TIP3 H219520 6.837 2.653 14.472 -0.3453 0.0407 -0.1540 +69305TIP3 OH219521 4.698 8.937 7.764 -0.5083 0.5411 0.1954 +69305TIP3 H119522 4.679 8.884 7.687 -0.4053 2.0894 -0.9563 +69305TIP3 H219523 4.772 8.893 7.806 0.1929 0.2784 -1.2417 +69306TIP3 OH219524 2.422 1.263 8.859 0.1812 0.0977 -0.9760 +69306TIP3 H119525 2.462 1.186 8.899 0.6548 -0.3897 -2.3144 +69306TIP3 H219526 2.361 1.296 8.925 1.4050 -0.2630 0.3724 +69307TIP3 OH219527 4.249 8.935 14.111 -0.0903 0.5987 0.5044 +69307TIP3 H119528 4.242 8.920 14.205 -0.7989 1.6573 0.6429 +69307TIP3 H219529 4.248 9.030 14.102 -0.3237 0.5073 -0.5936 +69308TIP3 OH219530 4.292 5.607 10.468 -0.0453 0.2016 -0.0234 +69308TIP3 H119531 4.317 5.666 10.397 2.2377 -1.0957 -0.4124 +69308TIP3 H219532 4.242 5.538 10.425 -0.9412 0.7665 0.0932 +69309TIP3 OH219533 9.704 1.993 7.999 0.0897 -0.3559 0.3456 +69309TIP3 H119534 9.660 2.059 8.052 1.6560 0.4505 0.6942 +69309TIP3 H219535 9.715 2.035 7.914 -0.7038 -0.9398 -0.0583 +69310TIP3 OH219536 2.643 3.944 14.015 -0.2878 -1.3679 0.3060 +69310TIP3 H119537 2.678 4.021 14.059 0.0937 -1.1236 -0.4052 +69310TIP3 H219538 2.550 3.942 14.039 -0.7178 0.2952 -1.0129 +69311TIP3 OH219539 9.034 1.912 15.019 0.7487 -0.2000 -0.1259 +69311TIP3 H119540 9.008 1.861 15.096 3.2554 -0.7423 0.4830 +69311TIP3 H219541 8.960 1.907 14.960 -0.4590 -1.5278 1.4119 +69312TIP3 OH219542 0.330 2.295 14.762 0.3787 0.0628 0.1918 +69312TIP3 H119543 0.303 2.384 14.785 0.8500 0.0912 0.6338 +69312TIP3 H219544 0.255 2.260 14.714 -0.4711 0.1339 1.4329 +69313TIP3 OH219545 4.167 11.459 9.888 0.5665 -0.0472 -0.2137 +69313TIP3 H119546 4.216 11.541 9.878 1.4285 -0.3084 1.4498 +69313TIP3 H219547 4.232 11.396 9.919 -0.4308 -0.9152 0.1860 +69314TIP3 OH219548 8.311 7.482 9.232 -0.1379 -0.2390 -0.4868 +69314TIP3 H119549 8.387 7.426 9.248 0.9804 1.2400 -0.3434 +69314TIP3 H219550 8.272 7.495 9.318 0.3854 0.2453 -0.3155 +69315TIP3 OH219551 3.221 2.993 13.627 -0.0287 -0.7010 -0.5270 +69315TIP3 H119552 3.249 3.084 13.616 2.0255 -1.3348 -1.0238 +69315TIP3 H219553 3.218 2.958 13.538 -2.0255 -0.8349 -0.4537 +69316TIP3 OH219554 1.634 8.290 11.359 -0.0486 0.2715 0.0965 +69316TIP3 H119555 1.659 8.368 11.310 -2.3832 0.8771 -0.2528 +69316TIP3 H219556 1.585 8.237 11.296 0.0247 -0.6627 0.8050 +69317TIP3 OH219557 10.632 6.661 14.601 0.4480 0.0455 0.1645 +69317TIP3 H119558 10.725 6.662 14.625 0.4710 -0.0581 0.0792 +69317TIP3 H219559 10.620 6.577 14.556 -0.0569 -0.7279 1.6680 +69318TIP3 OH219560 1.091 6.923 14.351 0.0164 0.4233 -0.4456 +69318TIP3 H119561 1.168 6.893 14.400 -0.2788 -0.5899 -0.5711 +69318TIP3 H219562 1.103 7.017 14.343 1.0429 0.3377 -0.1098 +69319TIP3 OH219563 7.051 8.345 10.521 0.0733 0.8361 -0.4523 +69319TIP3 H119564 7.002 8.321 10.441 1.8476 1.2638 -1.7185 +69319TIP3 H219565 7.026 8.277 10.584 -0.6182 -0.1081 -1.6694 +69320TIP3 OH219566 1.223 6.690 10.196 0.2883 0.4857 -1.0287 +69320TIP3 H119567 1.187 6.666 10.110 -1.9645 2.1145 -0.6297 +69320TIP3 H219568 1.271 6.771 10.181 -0.3014 0.8965 -0.7319 +69321TIP3 OH219569 3.868 5.856 8.494 0.6402 0.4058 -0.6117 +69321TIP3 H119570 3.795 5.893 8.444 -0.3170 0.3651 0.7076 +69321TIP3 H219571 3.872 5.765 8.465 -0.6311 0.0800 0.1493 +69322TIP3 OH219572 7.754 1.187 9.144 -0.2896 -0.2594 -0.1696 +69322TIP3 H119573 7.805 1.169 9.065 -0.3099 -0.7305 -0.0795 +69322TIP3 H219574 7.775 1.115 9.203 0.2282 0.4288 0.5090 +69323TIP3 OH219575 3.651 9.609 14.334 -0.0474 -0.2723 0.8537 +69323TIP3 H119576 3.574 9.557 14.356 0.0368 -0.7650 0.0344 +69323TIP3 H219577 3.620 9.700 14.338 -0.4597 -0.4247 1.3004 +69324TIP3 OH219578 0.450 4.620 13.264 -0.6990 0.5733 -0.0987 +69324TIP3 H119579 0.459 4.614 13.169 -0.6692 1.1968 -0.1368 +69324TIP3 H219580 0.436 4.530 13.292 0.4407 0.2287 -0.5737 +69325TIP3 OH219581 8.390 3.255 13.883 -0.1787 0.0475 0.0097 +69325TIP3 H119582 8.383 3.207 13.801 -0.5914 -1.5512 0.9355 +69325TIP3 H219583 8.442 3.198 13.940 -0.6817 0.6968 1.1641 +69326TIP3 OH219584 8.136 2.141 14.554 1.0358 0.6130 -0.2571 +69326TIP3 H119585 8.078 2.093 14.614 0.8150 -1.2755 -1.8547 +69326TIP3 H219586 8.085 2.146 14.473 1.4695 2.7720 -0.4415 +69327TIP3 OH219587 9.278 3.570 12.345 -0.2154 0.0209 -0.2832 +69327TIP3 H119588 9.288 3.665 12.348 -0.2583 0.0793 -1.4030 +69327TIP3 H219589 9.252 3.545 12.434 0.4669 0.9697 0.1915 +69328TIP3 OH219590 5.838 8.829 11.998 0.6348 -0.2694 0.1337 +69328TIP3 H119591 5.760 8.862 11.953 0.2598 0.0499 0.9972 +69328TIP3 H219592 5.806 8.755 12.050 1.1590 -0.9545 -0.5028 +69329TIP3 OH219593 9.362 4.626 15.230 0.2214 -0.0210 0.2366 +69329TIP3 H119594 9.399 4.569 15.298 0.5840 0.0092 0.0703 +69329TIP3 H219595 9.438 4.652 15.178 -0.2434 -1.3871 -1.2013 +69330TIP3 OH219596 0.548 8.872 8.750 -0.2794 -0.2422 0.8618 +69330TIP3 H119597 0.473 8.820 8.721 0.0248 -0.8382 1.1359 +69330TIP3 H219598 0.537 8.878 8.845 -0.1733 -0.0181 0.8590 +69331TIP3 OH219599 9.646 9.218 12.631 0.2795 0.0207 0.0721 +69331TIP3 H119600 9.719 9.159 12.646 1.7010 1.5918 -0.2855 +69331TIP3 H219601 9.673 9.300 12.672 -0.6887 1.0265 -1.1887 +69332TIP3 OH219602 0.947 11.668 8.443 -0.2659 0.2224 0.7090 +69332TIP3 H119603 0.989 11.583 8.455 0.5661 0.7080 1.3800 +69332TIP3 H219604 0.862 11.659 8.487 -0.5415 -0.5164 0.0449 +69333TIP3 OH219605 2.684 0.088 13.404 -0.0999 0.1348 -0.0773 +69333TIP3 H119606 2.724 0.005 13.378 -0.2695 -0.3107 1.0170 +69333TIP3 H219607 2.618 0.105 13.337 1.1685 0.3344 -1.3151 +69334TIP3 OH219608 6.430 0.093 15.211 0.4817 -0.0776 0.4858 +69334TIP3 H119609 6.345 0.050 15.197 -1.0851 2.7202 0.5848 +69334TIP3 H219610 6.461 0.058 15.294 -0.6561 -1.0403 0.5378 +69335TIP3 OH219611 5.234 0.946 9.531 -0.0912 -0.4302 -0.3456 +69335TIP3 H119612 5.143 0.919 9.518 -0.7132 0.8407 1.0505 +69335TIP3 H219613 5.274 0.873 9.578 -1.1048 0.0225 1.2888 +69336TIP3 OH219614 6.735 10.400 12.529 0.1915 -0.2671 0.5705 +69336TIP3 H119615 6.681 10.477 12.543 -0.2500 -0.4937 0.1234 +69336TIP3 H219616 6.755 10.369 12.617 -1.0346 -0.6179 0.7373 +69337TIP3 OH219617 3.400 0.408 15.482 0.0192 -0.1858 0.7736 +69337TIP3 H119618 3.328 0.349 15.459 -0.5207 -0.2267 2.3974 +69337TIP3 H219619 3.472 0.349 15.506 0.2684 -0.1523 0.1222 +69338TIP3 OH219620 2.921 9.230 15.769 -0.6305 -0.1419 -0.4673 +69338TIP3 H119621 2.992 9.295 15.769 0.8788 -1.7292 -0.7707 +69338TIP3 H219622 2.920 9.197 15.859 -0.6950 -0.4384 -0.5788 +69339TIP3 OH219623 3.362 0.507 12.518 -0.2521 0.3467 0.0242 +69339TIP3 H119624 3.449 0.483 12.487 -0.0918 0.9159 0.0142 +69339TIP3 H219625 3.346 0.451 12.593 -0.3509 -0.5595 -0.6540 +69340TIP3 OH219626 7.403 4.023 14.924 0.0864 0.6728 -0.7923 +69340TIP3 H119627 7.388 4.110 14.961 1.0241 0.4446 0.1905 +69340TIP3 H219628 7.376 3.962 14.994 1.6280 0.2280 -0.5530 +69341TIP3 OH219629 4.312 8.442 12.778 0.1279 -0.1392 0.3062 +69341TIP3 H119630 4.344 8.492 12.703 -2.4692 -3.0589 -3.1318 +69341TIP3 H219631 4.377 8.373 12.791 -0.6623 -1.2681 -1.2885 +69342TIP3 OH219632 2.267 5.885 13.149 -0.0189 0.0014 -0.8589 +69342TIP3 H119633 2.291 5.975 13.126 2.0349 -0.1737 0.4190 +69342TIP3 H219634 2.256 5.886 13.244 -0.5919 -0.9856 -0.8932 +69343TIP3 OH219635 9.112 2.673 11.775 -0.2540 -0.1315 0.4984 +69343TIP3 H119636 9.179 2.679 11.843 1.3429 0.0581 -1.0130 +69343TIP3 H219637 9.059 2.751 11.786 2.1402 1.7751 -0.5780 +69344TIP3 OH219638 9.267 7.646 14.944 0.4301 -0.4137 -0.3172 +69344TIP3 H119639 9.243 7.579 14.880 0.5007 -0.4129 -0.3446 +69344TIP3 H219640 9.236 7.613 15.028 -1.7015 0.5919 -0.6426 +69345TIP3 OH219641 7.604 8.966 11.758 -0.1917 -0.2172 -0.3911 +69345TIP3 H119642 7.667 9.026 11.798 -1.3153 0.8342 -0.1494 +69345TIP3 H219643 7.519 9.010 11.767 -1.0144 -1.7267 -0.4444 +69346TIP3 OH219644 6.974 8.614 10.523 -0.0595 0.2553 -0.5793 +69346TIP3 H119645 7.025 8.535 10.504 -0.1669 -0.1987 0.8741 +69346TIP3 H219646 6.929 8.634 10.441 0.6699 -0.6769 -1.2267 +69347TIP3 OH219647 0.498 1.243 9.816 0.0570 0.1062 -0.1169 +69347TIP3 H119648 0.526 1.200 9.897 -1.0569 -0.4186 0.0172 +69347TIP3 H219649 0.418 1.197 9.792 -0.5645 1.3921 -0.5875 +69348TIP3 OH219650 2.986 5.128 9.447 -0.0113 0.5926 0.4822 +69348TIP3 H119651 2.929 5.119 9.524 -1.1203 2.1273 -0.1141 +69348TIP3 H219652 3.075 5.129 9.483 -0.4802 0.8016 1.6869 +69349TIP3 OH219653 5.446 0.680 10.014 -0.3001 -0.3728 -0.5581 +69349TIP3 H119654 5.528 0.636 9.994 -0.5386 -1.5878 0.8854 +69349TIP3 H219655 5.448 0.761 9.963 1.6957 -0.4589 -0.6910 +69350TIP3 OH219656 2.490 10.625 13.460 -0.2336 -0.1552 0.8805 +69350TIP3 H119657 2.444 10.672 13.529 -0.1888 -0.8228 1.3758 +69350TIP3 H219658 2.579 10.613 13.495 -0.3943 -1.0751 0.9917 +69351TIP3 OH219659 11.512 3.482 14.450 -0.3093 0.3490 -0.4443 +69351TIP3 H119660 11.432 3.530 14.428 -0.1469 1.3658 1.0946 +69351TIP3 H219661 11.500 3.396 14.408 -2.4639 0.2593 0.2069 +69352TIP3 OH219662 9.557 0.253 14.142 -0.2069 0.2435 -0.0950 +69352TIP3 H119663 9.524 0.288 14.059 -0.0864 -0.6880 -0.5545 +69352TIP3 H219664 9.603 0.172 14.117 1.6260 1.0059 0.6203 +69353TIP3 OH219665 6.226 4.090 10.576 0.0385 0.8560 -0.5947 +69353TIP3 H119666 6.142 4.057 10.544 0.3786 -1.2378 0.5499 +69353TIP3 H219667 6.275 4.111 10.496 -0.2538 -1.3718 -1.4359 +69354TIP3 OH219668 1.386 9.154 11.940 0.0121 -0.4234 0.0072 +69354TIP3 H119669 1.291 9.157 11.935 0.0006 -0.4048 0.2195 +69354TIP3 H219670 1.416 9.159 11.849 -0.1451 1.4387 0.0154 +69355TIP3 OH219671 2.606 3.825 12.443 0.4362 0.2002 -0.2477 +69355TIP3 H119672 2.698 3.841 12.464 0.4568 -1.6034 1.2581 +69355TIP3 H219673 2.559 3.895 12.488 0.9924 0.6297 -0.3160 +69356TIP3 OH219674 8.694 1.672 9.836 -0.4100 -0.3332 0.2272 +69356TIP3 H119675 8.628 1.738 9.859 -1.6733 -0.6710 -2.0982 +69356TIP3 H219676 8.729 1.701 9.752 1.0105 -1.2331 0.4753 +69357TIP3 OH219677 3.294 10.520 8.540 0.2773 0.3096 -0.0139 +69357TIP3 H119678 3.382 10.489 8.563 -0.3928 -0.4764 1.6914 +69357TIP3 H219679 3.296 10.614 8.557 0.2483 -0.0121 2.0734 +69358TIP3 OH219680 4.060 5.425 10.764 -0.1779 -0.4912 0.4592 +69358TIP3 H119681 4.137 5.476 10.738 -0.1129 -1.0678 -0.5253 +69358TIP3 H219682 3.986 5.480 10.739 -0.1022 -0.6931 -0.2308 +69359TIP3 OH219683 0.510 4.773 11.501 -0.1440 -0.2334 -0.2508 +69359TIP3 H119684 0.463 4.760 11.418 -0.3832 -0.8394 -0.0259 +69359TIP3 H219685 0.587 4.825 11.477 -1.1231 1.1421 -0.5640 +69360TIP3 OH219686 5.897 7.198 13.379 0.2773 -1.0570 0.2968 +69360TIP3 H119687 5.974 7.243 13.345 -0.7003 -0.5514 -1.3683 +69360TIP3 H219688 5.861 7.258 13.444 1.9360 -1.8473 2.0410 +69361TIP3 OH219689 1.783 5.217 12.656 0.8896 -0.6259 -0.4430 +69361TIP3 H119690 1.719 5.276 12.697 3.0930 0.7605 1.2034 +69361TIP3 H219691 1.849 5.201 12.723 2.5093 -1.6636 -2.1698 +69362TIP3 OH219692 10.596 7.117 14.357 0.0871 -0.1434 -0.1089 +69362TIP3 H119693 10.637 7.202 14.373 0.6770 -0.8387 2.5759 +69362TIP3 H219694 10.502 7.134 14.363 0.2357 0.0583 2.3223 +69363TIP3 OH219695 10.501 7.736 10.756 0.3746 -0.3991 -0.2974 +69363TIP3 H119696 10.461 7.663 10.803 0.3537 -0.7657 -0.8727 +69363TIP3 H219697 10.440 7.809 10.769 0.7727 -0.2616 0.9219 +69364TIP3 OH219698 10.163 9.159 13.783 -0.3069 0.2522 0.2601 +69364TIP3 H119699 10.215 9.172 13.704 -0.9555 2.8101 0.1625 +69364TIP3 H219700 10.089 9.105 13.756 0.9172 -1.2771 -0.1752 +69365TIP3 OH219701 6.686 10.067 9.643 0.4744 -0.0580 0.1814 +69365TIP3 H119702 6.680 10.118 9.724 0.8487 -2.0415 1.5120 +69365TIP3 H219703 6.706 10.132 9.575 -1.0149 1.8309 1.4365 +69366TIP3 OH219704 6.271 0.664 10.328 -0.5149 -0.5145 0.1821 +69366TIP3 H119705 6.257 0.613 10.248 -0.4666 1.6887 -1.2976 +69366TIP3 H219706 6.194 0.644 10.382 -1.2893 -0.9319 -1.0341 +69367TIP3 OH219707 2.652 10.101 14.333 0.3411 0.4200 0.3983 +69367TIP3 H119708 2.561 10.114 14.359 0.4713 0.2150 0.9617 +69367TIP3 H219709 2.669 10.009 14.352 0.8918 0.6422 1.0054 +69368TIP3 OH219710 3.497 8.575 10.112 -0.6317 0.2681 0.4971 +69368TIP3 H119711 3.532 8.520 10.042 -0.4259 1.0616 -0.0285 +69368TIP3 H219712 3.405 8.589 10.088 -1.1413 -1.1426 1.4579 +69369TIP3 OH219713 8.049 6.885 13.409 -0.0176 0.4378 -0.5442 +69369TIP3 H119714 8.053 6.793 13.384 0.1394 0.5314 -0.8608 +69369TIP3 H219715 8.138 6.917 13.396 -0.3875 0.9978 -1.8107 +69370TIP3 OH219716 11.090 6.048 9.901 0.1287 0.2050 -0.3230 +69370TIP3 H119717 11.172 6.028 9.947 0.6080 -2.5535 -2.1254 +69370TIP3 H219718 11.032 5.975 9.923 -1.6692 1.7881 0.4010 +69371TIP3 OH219719 2.024 5.637 12.416 -0.0516 0.6041 0.4732 +69371TIP3 H119720 2.049 5.570 12.352 -1.4444 1.3234 -0.9093 +69371TIP3 H219721 2.014 5.717 12.364 -0.0130 1.5120 1.8192 +69372TIP3 OH219722 4.981 7.162 8.850 0.5670 0.5009 -0.2269 +69372TIP3 H119723 4.957 7.161 8.757 2.1254 -0.0347 -0.6525 +69372TIP3 H219724 5.076 7.152 8.850 0.4062 -1.9561 1.5023 +69373TIP3 OH219725 8.700 5.542 14.183 -0.2706 -0.0360 0.2665 +69373TIP3 H119726 8.751 5.559 14.262 -0.0323 1.7450 -0.2312 +69373TIP3 H219727 8.760 5.494 14.125 -0.5028 -1.5005 1.1868 +69374TIP3 OH219728 11.215 0.610 13.172 0.0008 -0.2333 0.2417 +69374TIP3 H119729 11.193 0.542 13.237 1.2743 -0.8956 0.0035 +69374TIP3 H219730 11.130 0.641 13.140 -0.6275 -2.1990 -0.1258 +69375TIP3 OH219731 3.636 0.292 10.146 0.6343 0.0378 0.0590 +69375TIP3 H119732 3.598 0.309 10.233 -0.6606 -0.2314 -0.4291 +69375TIP3 H219733 3.576 0.230 10.106 1.3677 -0.0402 -0.9421 +69376TIP3 OH219734 9.520 6.050 15.272 -0.3332 -0.4003 0.3222 +69376TIP3 H119735 9.470 5.981 15.315 -0.9295 0.6148 1.3087 +69376TIP3 H219736 9.491 6.048 15.180 -2.1691 0.1080 0.8480 +69377TIP3 OH219737 11.148 9.226 14.895 0.2263 -0.0753 0.1393 +69377TIP3 H119738 11.169 9.256 14.806 1.4734 -1.0706 0.0567 +69377TIP3 H219739 11.189 9.291 14.952 0.7751 -0.2557 -0.0347 +69378TIP3 OH219740 0.337 0.905 14.320 -0.0456 0.1303 0.1761 +69378TIP3 H119741 0.328 0.867 14.232 1.3681 -1.3173 0.6131 +69378TIP3 H219742 0.294 0.843 14.378 -0.4744 0.7986 0.5894 +69379TIP3 OH219743 0.878 5.990 14.422 -0.1275 -0.2473 -0.2227 +69379TIP3 H119744 0.898 5.948 14.338 0.4631 -0.7118 0.1439 +69379TIP3 H219745 0.953 6.047 14.440 0.3023 -1.0241 0.5345 +69380TIP3 OH219746 8.568 2.424 8.520 -0.5292 0.3123 0.5195 +69380TIP3 H119747 8.522 2.507 8.506 -0.7140 0.3437 1.2800 +69380TIP3 H219748 8.505 2.368 8.564 -0.4074 -0.2444 -0.0042 +69381TIP3 OH219749 9.420 6.381 11.655 0.3467 -0.5442 0.7423 +69381TIP3 H119750 9.491 6.440 11.629 1.4556 -1.3527 1.8123 +69381TIP3 H219751 9.410 6.321 11.581 -1.5063 1.5114 -0.8223 +69382TIP3 OH219752 5.863 4.307 11.201 0.2032 -0.2788 0.2183 +69382TIP3 H119753 5.890 4.294 11.292 -1.6620 1.4339 1.1017 +69382TIP3 H219754 5.943 4.332 11.155 1.3069 -1.8063 1.1926 +69383TIP3 OH219755 2.339 8.188 12.288 0.5193 0.1558 -0.5882 +69383TIP3 H119756 2.322 8.164 12.379 -1.6866 -2.4388 -1.5746 +69383TIP3 H219757 2.430 8.162 12.273 1.0752 1.0469 0.9277 +69384TIP3 OH219758 4.622 8.754 7.511 -0.1706 0.3768 -0.1795 +69384TIP3 H119759 4.573 8.717 7.584 0.4555 -0.2083 -0.0344 +69384TIP3 H219760 4.615 8.689 7.441 1.5134 -0.3867 0.3090 +69385TIP3 OH219761 9.325 10.824 14.371 0.3776 0.3032 -0.7288 +69385TIP3 H119762 9.343 10.733 14.393 -1.3168 0.0172 -0.4440 +69385TIP3 H219763 9.334 10.827 14.276 -0.4329 -0.3736 -0.8342 +69386TIP3 OH219764 8.466 1.063 8.675 -0.1972 -0.0838 -0.1306 +69386TIP3 H119765 8.380 1.088 8.710 0.4551 -0.6863 2.0856 +69386TIP3 H219766 8.520 1.141 8.688 0.1585 -0.4495 0.6060 +69387TIP3 OH219767 8.535 4.128 11.619 0.1349 -0.2713 0.1059 +69387TIP3 H119768 8.445 4.102 11.601 -0.6885 -0.2456 3.5124 +69387TIP3 H219769 8.583 4.045 11.627 0.6701 -0.2761 -2.4170 +69388TIP3 OH219770 2.907 9.333 8.385 -0.3720 -1.0434 0.4638 +69388TIP3 H119771 2.818 9.314 8.416 -0.6086 -0.9624 -0.1508 +69388TIP3 H219772 2.922 9.267 8.317 0.0497 -1.0661 0.5806 +69389TIP3 OH219773 7.871 3.709 7.891 -0.5214 -0.2397 -0.0865 +69389TIP3 H119774 7.951 3.684 7.846 0.1047 0.3073 0.7030 +69389TIP3 H219775 7.801 3.692 7.828 0.1348 -1.4737 -0.4999 +69390TIP3 OH219776 4.039 4.670 8.982 0.1414 -0.2128 0.3236 +69390TIP3 H119777 3.964 4.688 8.925 -1.1330 -2.2149 1.2759 +69390TIP3 H219778 4.064 4.757 9.015 0.0457 0.8316 -2.1092 +69391TIP3 OH219779 0.892 4.496 8.582 -1.1143 -0.0835 0.0314 +69391TIP3 H119780 0.917 4.544 8.503 -0.4115 1.0220 0.8986 +69391TIP3 H219781 0.944 4.415 8.578 -1.3247 -0.1914 -0.7874 +69392TIP3 OH219782 1.441 3.686 11.790 0.0625 0.4103 -0.1369 +69392TIP3 H119783 1.385 3.752 11.749 -0.5433 -0.6425 -1.0625 +69392TIP3 H219784 1.381 3.614 11.813 0.7309 0.1002 0.7057 +69393TIP3 OH219785 8.406 6.112 9.399 -0.2914 0.6083 0.1398 +69393TIP3 H119786 8.395 6.017 9.396 1.2928 0.3699 1.0321 +69393TIP3 H219787 8.431 6.136 9.309 -1.3321 0.3001 -0.2530 +69394TIP3 OH219788 3.278 10.339 12.994 0.1724 0.2256 -0.4633 +69394TIP3 H119789 3.338 10.277 13.034 -0.4336 -0.3645 -0.4555 +69394TIP3 H219790 3.204 10.344 13.055 -0.4107 -0.1047 -1.1272 +69395TIP3 OH219791 3.988 4.222 12.051 -0.3482 0.5536 -0.0949 +69395TIP3 H119792 3.933 4.163 12.102 0.3474 -0.2307 -0.2315 +69395TIP3 H219793 4.041 4.268 12.116 0.6264 -0.5349 -0.0910 +69396TIP3 OH219794 5.295 5.174 10.097 0.7921 0.2145 -0.2317 +69396TIP3 H119795 5.355 5.243 10.124 -1.1612 1.4420 1.2214 +69396TIP3 H219796 5.288 5.117 10.174 -1.9911 1.7015 0.7961 +69397TIP3 OH219797 3.540 8.140 10.831 0.1877 0.8611 0.2466 +69397TIP3 H119798 3.599 8.075 10.793 -0.2749 1.8582 -2.3878 +69397TIP3 H219799 3.452 8.102 10.819 -0.1175 2.0522 -1.6867 +69398TIP3 OH219800 8.172 11.285 15.400 0.6847 0.1341 -0.3529 +69398TIP3 H119801 8.220 11.335 15.466 0.4110 0.4046 -0.3524 +69398TIP3 H219802 8.178 11.194 15.428 -0.6771 0.3847 0.8544 +69399TIP3 OH219803 10.080 0.989 9.728 -0.3301 -0.4391 -0.2317 +69399TIP3 H119804 10.165 1.032 9.719 -0.4449 -0.1181 0.2013 +69399TIP3 H219805 10.018 1.051 9.692 -0.5191 -0.1501 0.5692 +69400TIP3 OH219806 4.265 4.370 13.608 -0.4623 0.5026 -0.2223 +69400TIP3 H119807 4.332 4.414 13.660 -0.6053 1.0527 -0.5002 +69400TIP3 H219808 4.245 4.431 13.538 -1.9105 0.7348 0.3695 +69401TIP3 OH219809 9.282 8.925 9.085 0.7686 0.7346 0.2286 +69401TIP3 H119810 9.375 8.948 9.085 0.8393 0.4650 0.7478 +69401TIP3 H219811 9.262 8.905 9.176 0.0189 1.5001 0.2504 +69402TIP3 OH219812 10.393 9.609 12.201 -0.9544 -0.1449 -0.2930 +69402TIP3 H119813 10.375 9.540 12.137 -0.6745 -2.1481 1.6678 +69402TIP3 H219814 10.417 9.685 12.148 -0.6717 -1.7016 -2.5498 +69403TIP3 OH219815 5.295 0.601 14.005 0.4176 0.1442 0.0481 +69403TIP3 H119816 5.332 0.527 13.957 0.1759 -1.3125 1.9849 +69403TIP3 H219817 5.341 0.600 14.089 -1.3546 0.6071 1.0733 +69404TIP3 OH219818 0.347 0.938 9.966 -0.1069 0.4720 0.3827 +69404TIP3 H119819 0.442 0.938 9.975 -0.1698 -0.8874 1.4248 +69404TIP3 H219820 0.331 0.974 9.879 1.3324 1.1918 0.3849 +69405TIP3 OH219821 2.929 10.973 12.878 -0.1691 -0.4921 0.1768 +69405TIP3 H119822 2.860 10.925 12.923 -0.4773 -0.6187 -0.4279 +69405TIP3 H219823 3.006 10.965 12.935 -0.3844 -1.1776 0.3677 +69406TIP3 OH219824 5.869 2.923 11.482 -0.2188 -0.0728 -0.3783 +69406TIP3 H119825 5.963 2.941 11.490 -0.1944 0.3637 -1.4591 +69406TIP3 H219826 5.826 2.995 11.528 -0.0229 -1.1685 1.6055 +69407TIP3 OH219827 9.451 5.151 10.493 -0.0955 -0.3571 -0.8635 +69407TIP3 H119828 9.356 5.139 10.489 -0.1030 -1.0378 0.5232 +69407TIP3 H219829 9.464 5.224 10.554 0.2670 -0.5161 -0.7414 +69408TIP3 OH219830 0.821 9.983 13.397 -0.0464 0.6316 -0.0310 +69408TIP3 H119831 0.865 9.996 13.313 -0.1288 0.0572 -0.1708 +69408TIP3 H219832 0.832 10.066 13.443 -1.0798 1.3815 -1.0944 +69409TIP3 OH219833 5.753 5.038 12.587 -0.1044 0.3168 0.5752 +69409TIP3 H119834 5.793 4.959 12.622 -1.9291 -0.3893 1.1922 +69409TIP3 H219835 5.824 5.102 12.584 1.7261 -1.6503 -1.1054 +69410TIP3 OH219836 5.945 2.635 10.795 -0.4613 0.1172 -0.2316 +69410TIP3 H119837 6.025 2.592 10.825 0.1198 0.9097 -0.6035 +69410TIP3 H219838 5.882 2.621 10.866 0.2830 0.2651 0.4787 +69411TIP3 OH219839 6.054 10.766 18.017 0.5420 0.3080 0.1666 +69411TIP3 H119840 5.966 10.762 17.980 -0.2342 1.6565 1.7406 +69411TIP3 H219841 6.087 10.676 18.008 -0.8101 -0.1350 -0.8460 +69412TIP3 OH219842 2.399 4.206 7.575 0.0956 0.2060 0.5052 +69412TIP3 H119843 2.481 4.165 7.551 0.0817 0.0475 0.7283 +69412TIP3 H219844 2.337 4.178 7.508 0.3763 0.8448 -0.0242 +69413TIP3 OH219845 1.413 7.687 13.182 0.0177 -0.0052 -0.2496 +69413TIP3 H119846 1.456 7.605 13.156 0.6702 0.2822 -0.1072 +69413TIP3 H219847 1.480 7.754 13.168 -0.3744 0.4487 0.0307 +69414TIP3 OH219848 7.534 10.333 9.223 0.2990 -0.3291 0.2083 +69414TIP3 H119849 7.599 10.397 9.195 -0.5584 0.1495 -0.7478 +69414TIP3 H219850 7.487 10.309 9.143 -2.0638 0.8840 1.1376 +69415TIP3 OH219851 0.480 7.322 11.136 0.2386 -0.1551 -0.1376 +69415TIP3 H119852 0.434 7.253 11.185 -0.4614 0.2829 -0.1588 +69415TIP3 H219853 0.426 7.337 11.059 0.3921 0.4000 -0.1449 +69416TIP3 OH219854 2.749 3.674 13.251 -0.5221 -0.0534 -0.0541 +69416TIP3 H119855 2.740 3.769 13.247 -1.2478 -0.0551 1.2034 +69416TIP3 H219856 2.699 3.643 13.175 1.8670 0.6328 -2.0246 +69417TIP3 OH219857 11.460 11.513 8.198 0.1138 0.0122 0.1855 +69417TIP3 H119858 11.523 11.468 8.143 0.4332 -0.8350 1.2213 +69417TIP3 H219859 11.377 11.507 8.150 0.4352 -0.5042 -0.3055 +69418TIP3 OH219860 0.709 4.305 10.704 -0.2361 -0.6919 -0.6911 +69418TIP3 H119861 0.780 4.260 10.658 -0.6479 0.0312 -2.0973 +69418TIP3 H219862 0.754 4.371 10.758 0.1568 0.2961 -2.1772 +69419TIP3 OH219863 3.795 9.967 8.635 0.0302 0.0998 0.1466 +69419TIP3 H119864 3.848 10.010 8.568 0.3954 -1.3547 -0.5275 +69419TIP3 H219865 3.822 9.876 8.633 -0.3460 -0.0849 1.9195 +69420TIP3 OH219866 5.177 8.767 11.641 0.1197 -0.0152 -0.3625 +69420TIP3 H119867 5.152 8.783 11.732 2.1146 -0.2564 0.2707 +69420TIP3 H219868 5.202 8.674 11.639 -1.1850 -0.3773 -1.4970 +69421TIP3 OH219869 7.727 9.350 15.218 0.0321 0.3045 -0.5122 +69421TIP3 H119870 7.737 9.255 15.228 1.6184 0.5058 0.1300 +69421TIP3 H219871 7.814 9.381 15.191 -0.6785 1.4896 -1.5769 +69422TIP3 OH219872 4.929 6.014 13.657 -0.5538 -0.0776 0.0179 +69422TIP3 H119873 4.920 5.937 13.713 -2.6017 -0.4385 -0.7290 +69422TIP3 H219874 4.983 6.075 13.708 1.2521 -2.0038 0.5663 +69423TIP3 OH219875 10.079 11.585 11.905 1.2402 0.1538 0.4152 +69423TIP3 H119876 10.144 11.632 11.957 1.6480 0.0021 0.0520 +69423TIP3 H219877 10.054 11.646 11.835 1.7279 -0.1391 -0.0227 +69424TIP3 OH219878 0.751 5.891 8.939 0.6627 -0.0256 -1.1687 +69424TIP3 H119879 0.743 5.872 8.845 0.9813 1.6371 -1.5639 +69424TIP3 H219880 0.802 5.972 8.942 -0.8420 0.9324 0.3486 +69425TIP3 OH219881 8.196 8.311 10.664 -0.3971 -0.3324 0.9380 +69425TIP3 H119882 8.131 8.370 10.701 -0.2249 -0.2244 1.0715 +69425TIP3 H219883 8.147 8.255 10.604 -0.8174 -1.0304 1.9181 +69426TIP3 OH219884 7.145 2.500 12.529 -0.2562 -0.1534 0.2408 +69426TIP3 H119885 7.070 2.442 12.540 -0.9927 1.1481 2.4841 +69426TIP3 H219886 7.208 2.470 12.594 0.0312 0.5309 0.2846 +69427TIP3 OH219887 11.695 5.112 10.328 0.2751 -0.2833 0.3814 +69427TIP3 H119888 11.636 5.096 10.255 0.8266 -0.8811 0.0604 +69427TIP3 H219889 11.636 5.125 10.403 -0.2726 -2.6843 0.4440 +69428TIP3 OH219890 9.174 8.487 9.668 0.1577 0.1957 -0.2740 +69428TIP3 H119891 9.163 8.423 9.738 0.1959 -1.1274 -1.4397 +69428TIP3 H219892 9.118 8.561 9.694 -0.7148 -0.7404 0.5759 +69429TIP3 OH219893 8.207 8.431 11.369 -0.4240 0.4734 0.9414 +69429TIP3 H119894 8.270 8.501 11.353 0.7765 0.0349 3.1882 +69429TIP3 H219895 8.150 8.465 11.438 -2.5275 0.7311 -0.8148 +69430TIP3 OH219896 3.907 2.390 15.156 0.3878 0.1317 0.2381 +69430TIP3 H119897 3.837 2.345 15.109 0.1228 -0.9537 1.6126 +69430TIP3 H219898 3.895 2.483 15.135 0.4595 -0.3226 -2.0188 +69431TIP3 OH219899 7.655 1.787 12.701 0.1286 -0.1831 -0.2565 +69431TIP3 H119900 7.714 1.797 12.626 1.3112 -0.5936 0.5831 +69431TIP3 H219901 7.710 1.808 12.777 -1.0818 0.3812 0.4943 +69432TIP3 OH219902 0.236 8.444 10.021 0.1269 0.1777 -0.2082 +69432TIP3 H119903 0.311 8.454 9.962 -0.7332 1.6876 -1.1132 +69432TIP3 H219904 0.210 8.353 10.011 2.0700 -0.5007 0.4357 +69433TIP3 OH219905 6.478 3.490 11.190 -0.5459 0.1176 -0.7810 +69433TIP3 H119906 6.542 3.559 11.205 -0.3225 -0.2421 0.0119 +69433TIP3 H219907 6.455 3.459 11.278 -1.1633 -0.3446 -1.0939 +69434TIP3 OH219908 4.567 8.693 15.480 0.6334 -0.9077 -0.3910 +69434TIP3 H119909 4.632 8.764 15.478 0.2522 -0.5683 -1.6533 +69434TIP3 H219910 4.509 8.716 15.553 1.1931 -0.5401 -0.0563 +69435TIP3 OH219911 7.626 0.227 13.442 -0.5239 -0.3137 0.1486 +69435TIP3 H119912 7.578 0.216 13.360 -0.0590 -1.4040 0.0086 +69435TIP3 H219913 7.595 0.311 13.476 -2.2229 -0.7698 -0.1443 +69436TIP3 OH219914 7.837 9.455 13.993 -0.3571 0.2905 0.0432 +69436TIP3 H119915 7.893 9.451 13.916 -1.8313 -1.3361 -1.0231 +69436TIP3 H219916 7.843 9.546 14.022 1.1578 0.6589 -1.2775 +69437TIP3 OH219917 6.852 10.357 13.215 0.0961 -0.2558 0.3554 +69437TIP3 H119918 6.901 10.387 13.139 0.4342 -0.8532 0.3306 +69437TIP3 H219919 6.831 10.437 13.264 -1.1214 0.2579 -0.9398 +69438TIP3 OH219920 11.322 10.291 8.862 0.1100 0.7327 0.0942 +69438TIP3 H119921 11.261 10.278 8.934 3.3569 -0.7233 2.8739 +69438TIP3 H219922 11.368 10.372 8.884 -0.5713 1.7047 -1.8368 +69439TIP3 OH219923 6.835 6.039 13.285 0.4254 0.1727 0.1252 +69439TIP3 H119924 6.814 5.980 13.358 -1.4312 -0.4415 -0.8394 +69439TIP3 H219925 6.813 6.126 13.317 0.3319 -0.0014 0.5422 +69440TIP3 OH219926 4.622 9.030 11.409 0.0912 -0.2601 0.6536 +69440TIP3 H119927 4.555 8.962 11.400 -0.5902 0.4919 -0.2294 +69440TIP3 H219928 4.576 9.111 11.387 1.1319 0.3620 0.7093 +69441TIP3 OH219929 1.035 2.778 9.198 0.1285 -0.0021 0.0120 +69441TIP3 H119930 1.023 2.794 9.105 0.4975 -1.9694 -0.4196 +69441TIP3 H219931 0.947 2.759 9.231 -0.0512 1.0290 0.1577 +69442TIP3 OH219932 0.343 10.093 8.247 -0.3930 0.3197 0.3445 +69442TIP3 H119933 0.349 10.027 8.178 1.8457 -0.1900 0.9548 +69442TIP3 H219934 0.397 10.165 8.216 -0.3457 0.5849 1.0318 +69443TIP3 OH219935 2.126 7.588 12.246 -0.1267 0.7852 -0.2986 +69443TIP3 H119936 2.071 7.591 12.168 -0.3174 -1.8857 -0.3459 +69443TIP3 H219937 2.214 7.573 12.213 -0.4612 -2.3107 -0.0511 +69444TIP3 OH219938 11.544 5.230 14.762 -0.0908 -0.3269 -0.6549 +69444TIP3 H119939 11.464 5.248 14.811 0.0420 -1.1532 -0.1209 +69444TIP3 H219940 11.613 5.231 14.828 0.3211 0.2130 -1.0849 +69445TIP3 OH219941 5.540 1.969 13.136 0.3964 0.5158 -0.1684 +69445TIP3 H119942 5.506 1.887 13.098 0.2561 0.7801 -0.6199 +69445TIP3 H219943 5.500 1.974 13.222 -0.0173 0.3781 -0.3518 +69446TIP3 OH219944 2.794 11.017 11.158 -0.8553 0.3871 0.2344 +69446TIP3 H119945 2.812 11.101 11.116 0.3739 0.8354 1.5722 +69446TIP3 H219946 2.854 10.956 11.115 -1.4422 0.2785 -0.4406 +69447TIP3 OH219947 5.409 5.469 10.428 0.1507 0.4910 0.5429 +69447TIP3 H119948 5.426 5.536 10.494 -0.6996 1.7537 -0.4766 +69447TIP3 H219949 5.329 5.426 10.457 0.6714 -0.0903 1.1709 +69448TIP3 OH219950 10.125 11.182 13.203 -0.0149 -0.2585 -0.0145 +69448TIP3 H119951 10.161 11.140 13.280 -1.6294 -1.5481 0.0875 +69448TIP3 H219952 10.056 11.239 13.237 -0.7064 -0.8008 -0.4715 +69449TIP3 OH219953 9.873 4.056 10.173 0.5799 0.2024 0.2856 +69449TIP3 H119954 9.807 4.112 10.132 -0.2883 0.6637 2.2346 +69449TIP3 H219955 9.823 3.987 10.215 1.4356 -0.1955 0.6765 +69450TIP3 OH219956 11.191 1.882 12.742 -0.7175 -0.6305 0.4576 +69450TIP3 H119957 11.199 1.856 12.834 -1.4515 -1.1865 0.3740 +69450TIP3 H219958 11.189 1.977 12.743 -3.8762 -0.6163 1.3352 +69451TIP3 OH219959 4.301 10.787 8.958 0.0506 0.2048 -0.1093 +69451TIP3 H119960 4.349 10.707 8.936 0.2296 0.0336 0.8528 +69451TIP3 H219961 4.346 10.855 8.908 0.5239 -0.1396 -0.1721 +69452TIP3 OH219962 2.527 8.315 9.511 -0.2407 0.2176 -0.0246 +69452TIP3 H119963 2.467 8.250 9.546 -1.1565 0.3016 -1.3774 +69452TIP3 H219964 2.537 8.379 9.582 -1.3528 -0.0534 0.3946 +69453TIP3 OH219965 8.697 10.724 9.201 0.1995 -0.1777 0.1996 +69453TIP3 H119966 8.650 10.722 9.284 -0.3750 0.1470 -0.1182 +69453TIP3 H219967 8.663 10.801 9.155 1.0670 0.0899 -0.0148 +69454TIP3 OH219968 10.158 0.330 14.451 0.1759 -0.0551 0.2033 +69454TIP3 H119969 10.063 0.343 14.452 0.4793 2.7357 0.8897 +69454TIP3 H219970 10.187 0.364 14.536 1.8026 -0.9042 0.0181 +69455TIP3 OH219971 2.062 8.794 11.063 0.5199 0.4837 0.1181 +69455TIP3 H119972 2.135 8.833 11.110 -1.2478 0.4683 3.0960 +69455TIP3 H219973 2.057 8.704 11.096 -1.1033 0.6239 0.3230 +69456TIP3 OH219974 7.742 2.098 13.916 0.4517 -0.2018 0.0345 +69456TIP3 H119975 7.815 2.045 13.947 0.7304 -0.3065 -0.7839 +69456TIP3 H219976 7.707 2.050 13.841 0.0227 0.2274 -0.0455 +69457TIP3 OH219977 6.645 6.125 15.371 0.0534 0.7248 -0.2652 +69457TIP3 H119978 6.622 6.033 15.362 -1.6951 1.1727 -0.8259 +69457TIP3 H219979 6.740 6.127 15.364 0.2281 -1.1341 0.8094 +69458TIP3 OH219980 8.159 6.124 11.121 0.2015 0.3293 -0.3787 +69458TIP3 H119981 8.080 6.145 11.170 -0.0041 -0.5991 -0.2888 +69458TIP3 H219982 8.228 6.177 11.162 -0.2390 0.6033 0.0085 +69459TIP3 OH219983 4.848 3.677 13.729 -0.1119 -0.5911 -0.3548 +69459TIP3 H119984 4.897 3.661 13.649 1.0286 -1.0524 0.3981 +69459TIP3 H219985 4.889 3.756 13.766 -0.0543 -0.8726 0.1909 +69460TIP3 OH219986 2.580 4.683 14.263 0.0066 -0.3653 0.2959 +69460TIP3 H119987 2.622 4.697 14.178 -0.7831 -0.0894 -0.0617 +69460TIP3 H219988 2.511 4.619 14.245 -2.3963 2.1361 -0.0496 +69461TIP3 OH219989 10.020 0.875 12.167 -0.8017 0.1871 0.9534 +69461TIP3 H119990 10.079 0.949 12.185 -0.9020 0.1568 1.4092 +69461TIP3 H219991 10.039 0.851 12.076 -0.0214 0.1005 1.1335 +69462TIP3 OH219992 5.897 4.529 14.817 0.3381 0.0709 0.1725 +69462TIP3 H119993 5.845 4.610 14.813 0.2743 -0.0011 -0.5326 +69462TIP3 H219994 5.984 4.555 14.785 0.5029 0.0059 0.5641 +69463TIP3 OH219995 1.957 3.904 9.011 0.0862 -0.3180 0.1556 +69463TIP3 H119996 1.947 3.991 9.050 1.1279 -0.2794 0.3513 +69463TIP3 H219997 2.038 3.870 9.048 -0.6802 -1.6917 0.6546 +69464TIP3 OH219998 0.216 1.426 14.605 0.3526 0.1487 0.0098 +69464TIP3 H119999 0.246 1.507 14.564 -0.1138 -0.4912 -1.6943 +69464TIP3 H220000 0.281 1.408 14.673 1.1502 1.3035 -0.4160 +69465TIP3 OH220001 1.368 7.076 9.789 0.1138 -0.5948 0.0157 +69465TIP3 H120002 1.320 7.001 9.825 -0.3202 -1.1133 -1.5942 +69465TIP3 H220003 1.302 7.145 9.782 0.0658 -0.6795 -0.3482 +69466TIP3 OH220004 10.635 10.328 10.893 -0.1307 0.3756 -0.8075 +69466TIP3 H120005 10.579 10.264 10.935 -1.0909 2.3590 1.1090 +69466TIP3 H220006 10.579 10.404 10.879 1.1262 1.0772 -2.4219 +69467TIP3 OH220007 9.396 11.498 9.359 0.5545 0.2183 0.3597 +69467TIP3 H120008 9.315 11.469 9.401 0.1216 2.1374 0.9676 +69467TIP3 H220009 9.397 11.453 9.275 -1.0871 0.0727 0.3797 +69468TIP3 OH220010 9.349 3.254 14.359 0.1354 -0.2078 0.1346 +69468TIP3 H120011 9.300 3.324 14.403 0.1717 -0.4672 0.5882 +69468TIP3 H220012 9.285 3.213 14.301 0.2243 0.4869 -0.4741 +69469TIP3 OH220013 3.470 10.169 8.844 0.1404 0.3238 0.3584 +69469TIP3 H120014 3.522 10.246 8.822 1.5599 -1.3244 -2.6940 +69469TIP3 H220015 3.525 10.120 8.906 0.3481 0.5698 0.3706 +69470TIP3 OH220016 7.940 11.274 15.562 -0.2536 -0.0625 -0.3653 +69470TIP3 H120017 7.958 11.354 15.513 -0.0911 0.5958 0.7208 +69470TIP3 H220018 7.997 11.280 15.639 0.0409 -1.4146 -0.4493 +69471TIP3 OH220019 9.144 3.688 13.363 0.0395 -0.2920 -0.6361 +69471TIP3 H120020 9.070 3.634 13.335 1.1801 -1.2826 -1.8772 +69471TIP3 H220021 9.221 3.644 13.325 1.0283 2.1746 -1.6583 +69472TIP3 OH220022 9.811 1.289 16.412 -0.3503 0.6426 0.1670 +69472TIP3 H120023 9.723 1.322 16.395 -0.3450 0.9216 0.6730 +69472TIP3 H220024 9.866 1.336 16.350 -0.4140 1.2261 0.5472 +69473TIP3 OH220025 9.359 2.805 9.057 -0.1283 -0.6814 0.0978 +69473TIP3 H120026 9.432 2.745 9.071 -0.2921 -0.8827 0.0975 +69473TIP3 H220027 9.342 2.800 8.963 0.1327 -0.3113 0.0283 +69474TIP3 OH220028 7.671 4.776 11.846 -0.2142 -0.2789 -0.9981 +69474TIP3 H120029 7.680 4.860 11.890 -0.8610 -0.1379 -1.1242 +69474TIP3 H220030 7.713 4.713 11.905 2.2065 0.4087 -1.8804 +69475TIP3 OH220031 1.492 3.889 7.412 -0.4526 0.3084 -0.5460 +69475TIP3 H120032 1.512 3.797 7.394 0.9089 -0.4057 3.6011 +69475TIP3 H220033 1.572 3.936 7.388 -0.0784 -0.0333 0.0182 +69476TIP3 OH220034 10.050 4.785 7.913 0.1363 -0.3370 -0.0046 +69476TIP3 H120035 10.105 4.753 7.841 1.4149 0.8453 0.3946 +69476TIP3 H220036 10.038 4.709 7.970 0.8124 -0.7928 -0.4548 +69477TIP3 OH220037 5.939 0.657 13.011 0.2062 -1.0517 -0.5099 +69477TIP3 H120038 5.980 0.709 12.942 -2.3712 0.6892 -0.8937 +69477TIP3 H220039 5.862 0.619 12.969 -0.2395 -1.7502 0.8828 +69478TIP3 OH220040 4.930 10.385 11.568 -0.0135 -0.4236 0.5746 +69478TIP3 H120041 4.912 10.371 11.475 1.4411 -3.2545 0.6212 +69478TIP3 H220042 5.001 10.448 11.570 0.8435 -1.3204 -0.3533 +69479TIP3 OH220043 4.178 4.807 10.408 -0.7971 -0.0578 -0.1624 +69479TIP3 H120044 4.181 4.744 10.336 -1.1794 -1.6618 1.1830 +69479TIP3 H220045 4.098 4.857 10.392 -2.4862 -2.3401 0.6541 +69480TIP3 OH220046 7.954 11.613 8.991 0.8181 -0.5047 0.3812 +69480TIP3 H120047 7.945 11.556 9.068 -0.7490 -2.6242 -1.2586 +69480TIP3 H220048 7.865 11.643 8.974 1.1812 0.0743 -0.5408 +69481TIP3 OH220049 8.113 0.915 8.667 -0.1553 -0.1256 0.0570 +69481TIP3 H120050 8.127 0.973 8.592 -1.6480 0.3295 0.0917 +69481TIP3 H220051 8.144 0.965 8.743 -1.3269 0.6220 0.0722 +69482TIP3 OH220052 5.332 9.169 14.410 -0.3268 0.4574 -0.0064 +69482TIP3 H120053 5.396 9.184 14.340 -0.7679 -0.3470 -0.6080 +69482TIP3 H220054 5.254 9.218 14.382 -0.2566 0.7469 0.3006 +69483TIP3 OH220055 2.898 4.948 14.574 -0.0571 -0.3414 -0.4614 +69483TIP3 H120056 2.819 4.933 14.523 0.7936 -1.1876 -1.5663 +69483TIP3 H220057 2.963 4.889 14.536 0.2509 -2.1176 2.5113 +69484TIP3 OH220058 3.861 4.140 14.884 0.0990 -0.5981 -0.0677 +69484TIP3 H120059 3.806 4.128 14.962 -0.3982 1.0212 -0.1317 +69484TIP3 H220060 3.876 4.051 14.852 -0.7714 -1.2132 1.1317 +69485TIP3 OH220061 2.578 8.014 14.794 0.0460 -0.0524 0.4437 +69485TIP3 H120062 2.540 7.968 14.868 -0.9498 0.6798 0.4059 +69485TIP3 H220063 2.527 7.984 14.718 2.0369 -1.9889 -0.2432 +69486TIP3 OH220064 4.386 10.220 8.621 -0.3598 -0.8654 -0.0627 +69486TIP3 H120065 4.464 10.218 8.567 -0.4308 0.6471 -0.2591 +69486TIP3 H220066 4.415 10.255 8.705 -0.8861 0.1826 -0.2942 +69487TIP3 OH220067 0.371 0.670 13.292 0.3026 -0.3351 0.1263 +69487TIP3 H120068 0.412 0.639 13.373 0.4615 -0.6960 -0.0926 +69487TIP3 H220069 0.353 0.590 13.242 0.2338 -0.1085 -0.2103 +69488TIP3 OH220070 1.096 1.077 11.754 -0.9710 0.0350 -0.3854 +69488TIP3 H120071 1.058 0.989 11.761 1.0681 -1.0600 -1.8374 +69488TIP3 H220072 1.046 1.130 11.815 -2.3387 -2.1249 0.4867 +69489TIP3 OH220073 2.064 5.943 15.614 0.2818 -0.2253 0.4616 +69489TIP3 H120074 2.127 5.958 15.544 1.0008 1.7542 1.4571 +69489TIP3 H220075 1.999 5.884 15.575 0.7062 0.6945 -1.8247 +69490TIP3 OH220076 11.324 2.261 14.404 0.1200 -0.2700 -0.2232 +69490TIP3 H120077 11.324 2.304 14.319 -0.9020 -0.6164 -0.4170 +69490TIP3 H220078 11.329 2.333 14.467 0.1016 0.0316 -0.5614 +69491TIP3 OH220079 11.408 9.267 11.205 -0.2182 0.1152 -0.1661 +69491TIP3 H120080 11.318 9.259 11.172 -0.8405 -1.2824 1.6547 +69491TIP3 H220081 11.435 9.355 11.179 -1.6474 0.1194 -1.8410 +69492TIP3 OH220082 5.619 3.414 22.203 -0.3848 -0.1051 -0.4835 +69492TIP3 H120083 5.662 3.454 22.128 3.8268 -2.8831 0.0612 +69492TIP3 H220084 5.688 3.407 22.269 -2.6685 -1.8662 1.9458 +69493TIP3 OH220085 2.273 7.770 15.285 -0.3518 0.3015 -0.1608 +69493TIP3 H120086 2.346 7.715 15.256 -1.7927 -1.6881 -0.1714 +69493TIP3 H220087 2.255 7.741 15.374 -1.6754 0.1690 -0.4581 +69494TIP3 OH220088 10.752 2.438 14.269 0.0273 -0.4321 -0.3391 +69494TIP3 H120089 10.681 2.500 14.250 -0.4122 -0.4086 1.2459 +69494TIP3 H220090 10.831 2.491 14.270 0.2592 -0.5983 -3.0125 +69495TIP3 OH220091 0.197 0.756 13.020 -0.4562 0.1190 -0.3315 +69495TIP3 H120092 0.284 0.795 13.014 0.4151 -1.6913 -0.1976 +69495TIP3 H220093 0.149 0.813 13.080 0.6947 1.0341 -0.2510 +69496TIP3 OH220094 4.246 7.264 10.158 0.5735 -0.1883 -0.7060 +69496TIP3 H120095 4.299 7.184 10.170 -0.8948 -1.1494 -0.3679 +69496TIP3 H220096 4.168 7.249 10.211 0.3850 1.6283 -0.4033 +69497TIP3 OH220097 10.234 8.679 12.172 -0.0165 0.4593 0.4387 +69497TIP3 H120098 10.249 8.631 12.253 -1.5698 -1.0804 -0.1391 +69497TIP3 H220099 10.298 8.643 12.110 -0.1882 0.1945 0.4167 +69498TIP3 OH220100 2.186 2.020 8.587 1.1992 -0.8342 0.1157 +69498TIP3 H120101 2.145 1.960 8.525 -1.5214 0.2642 0.7498 +69498TIP3 H220102 2.215 2.094 8.534 0.5634 -0.7346 -0.0963 +69499TIP3 OH220103 7.979 6.039 14.758 -0.0759 0.0733 -0.0758 +69499TIP3 H120104 7.924 6.053 14.680 -1.2347 -1.8773 0.3172 +69499TIP3 H220105 8.012 5.950 14.747 -0.0744 -0.1513 1.5409 +69500TIP3 OH220106 3.170 11.005 13.004 0.1954 -0.0796 -0.0998 +69500TIP3 H120107 3.154 11.034 13.093 2.5247 -0.9964 0.7047 +69500TIP3 H220108 3.207 11.082 12.960 -1.3917 0.5136 -0.4713 +69501TIP3 OH220109 7.632 0.123 11.625 -0.1355 0.2026 0.9283 +69501TIP3 H120110 7.559 0.066 11.597 1.5663 -1.8979 0.5189 +69501TIP3 H220111 7.686 0.131 11.547 1.2441 -0.1706 1.8237 +69502TIP3 OH220112 0.380 0.037 9.175 0.1010 0.0854 0.1964 +69502TIP3 H120113 0.442 0.102 9.141 1.6417 -1.6059 -0.3628 +69502TIP3 H220114 0.407 0.024 9.266 1.4042 -1.5041 -0.3663 +69503TIP3 OH220115 7.816 4.715 14.963 -0.0784 -0.7299 0.5182 +69503TIP3 H120116 7.769 4.711 14.879 0.3203 2.9309 -0.0475 +69503TIP3 H220117 7.752 4.751 15.024 0.8485 0.8007 0.6404 +69504TIP3 OH220118 11.595 4.893 9.131 -0.0888 -0.2895 0.8685 +69504TIP3 H120119 11.614 4.876 9.223 0.0933 -0.7135 0.7557 +69504TIP3 H220120 11.680 4.893 9.088 0.1060 2.5890 1.1053 +69505TIP3 OH220121 3.553 3.449 15.028 0.2731 0.7010 0.0518 +69505TIP3 H120122 3.556 3.421 15.120 0.3371 1.2616 0.2279 +69505TIP3 H220123 3.494 3.525 15.028 0.1997 0.6480 -0.3867 +69506TIP3 OH220124 1.951 0.414 13.738 -0.0836 0.2150 -0.1401 +69506TIP3 H120125 1.974 0.391 13.648 -0.3906 -0.7828 0.0241 +69506TIP3 H220126 1.988 0.501 13.751 0.8953 -0.0727 -0.8860 +69507TIP3 OH220127 2.777 4.912 11.557 0.0322 0.5853 0.0636 +69507TIP3 H120128 2.735 4.841 11.509 -0.0658 0.1538 0.7745 +69507TIP3 H220129 2.836 4.953 11.494 0.7446 -0.6755 -0.1172 +69508TIP3 OH220130 11.653 3.718 13.255 -0.5030 -0.1276 -0.1679 +69508TIP3 H120131 11.690 3.631 13.241 -0.9617 -0.0580 -2.1152 +69508TIP3 H220132 11.729 3.774 13.273 0.0296 -0.5755 -0.9457 +69509TIP3 OH220133 5.365 10.348 11.150 0.2556 -0.7168 -0.1061 +69509TIP3 H120134 5.459 10.346 11.131 0.4528 -1.6911 0.8689 +69509TIP3 H220135 5.324 10.310 11.072 0.4897 1.3709 -1.3255 +69510TIP3 OH220136 2.470 8.643 8.222 -0.3857 0.1740 -0.4633 +69510TIP3 H120137 2.470 8.739 8.213 -4.1199 0.2750 -0.9745 +69510TIP3 H220138 2.445 8.628 8.313 0.0413 -0.3352 -0.4257 +69511TIP3 OH220139 4.967 8.910 12.373 0.8906 0.3389 -0.2164 +69511TIP3 H120140 5.041 8.965 12.398 0.8287 0.7029 -0.8359 +69511TIP3 H220141 4.988 8.879 12.285 0.7317 -0.2951 -0.0349 +69512TIP3 OH220142 5.346 4.984 9.305 -0.0009 0.1355 0.7043 +69512TIP3 H120143 5.318 4.920 9.370 -0.6383 -2.2828 -1.7489 +69512TIP3 H220144 5.306 4.954 9.223 2.6162 1.6338 -1.2926 +69513TIP3 OH220145 2.085 2.032 13.202 0.5597 0.0038 0.2679 +69513TIP3 H120146 2.082 1.937 13.216 -0.0301 -0.0716 -0.2986 +69513TIP3 H220147 2.162 2.061 13.250 0.0689 -0.5872 1.4673 +69514TIP3 OH220148 8.718 1.814 11.840 0.3189 0.0041 0.4286 +69514TIP3 H120149 8.735 1.720 11.844 1.8775 0.3093 1.7528 +69514TIP3 H220150 8.708 1.840 11.931 0.5793 1.2355 0.1175 +69515TIP3 OH220151 1.048 10.882 12.222 0.2525 -0.3261 0.0214 +69515TIP3 H120152 1.030 10.976 12.220 1.3776 -0.1160 -1.8701 +69515TIP3 H220153 0.962 10.841 12.232 -0.6003 0.8243 -2.0926 +69516TIP3 OH220154 6.690 1.461 13.753 0.6993 -0.1375 0.1599 +69516TIP3 H120155 6.760 1.433 13.810 1.4854 1.3073 -0.0279 +69516TIP3 H220156 6.724 1.448 13.664 0.2276 -0.6162 0.0452 +69517TIP3 OH220157 10.198 5.616 10.169 0.1139 -0.0257 -0.3392 +69517TIP3 H120158 10.230 5.535 10.130 -0.4241 -0.3154 -0.1913 +69517TIP3 H220159 10.168 5.668 10.094 1.5461 0.5420 -0.5468 +69518TIP3 OH220160 10.003 0.420 16.313 -0.2728 -0.3614 -0.1257 +69518TIP3 H120161 9.991 0.357 16.385 1.4386 0.9557 1.4157 +69518TIP3 H220162 9.970 0.503 16.348 -0.5931 0.0521 -1.3585 +69519TIP3 OH220163 3.596 8.181 14.652 -0.1719 0.1915 -0.3818 +69519TIP3 H120164 3.637 8.130 14.722 -1.3396 -1.4743 -0.8592 +69519TIP3 H220165 3.628 8.271 14.666 0.1780 -0.2237 1.8519 +69520TIP3 OH220166 8.364 11.375 8.101 0.7888 -0.0979 0.4475 +69520TIP3 H120167 8.329 11.431 8.032 0.9710 -0.7310 -0.1748 +69520TIP3 H220168 8.297 11.376 8.169 -0.7608 -1.6982 -0.9310 +69521TIP3 OH220169 1.644 4.780 15.320 -0.2401 -0.2246 -0.6584 +69521TIP3 H120170 1.581 4.738 15.378 -0.5514 -0.5287 -1.2199 +69521TIP3 H220171 1.597 4.855 15.284 -0.1962 -0.3047 -0.8798 +69522TIP3 OH220172 6.757 6.935 12.260 0.0283 -0.5398 -0.1708 +69522TIP3 H120173 6.805 6.924 12.342 0.6594 -0.7433 -0.5577 +69522TIP3 H220174 6.668 6.956 12.287 0.4826 0.5261 0.5669 +69523TIP3 OH220175 5.015 0.880 15.590 0.4193 0.1279 -0.3331 +69523TIP3 H120176 4.968 0.945 15.642 0.3296 0.0178 -0.2786 +69523TIP3 H220177 4.967 0.798 15.603 0.4241 0.0895 -0.5504 +69524TIP3 OH220178 5.089 5.777 8.719 0.1705 0.4476 -0.5115 +69524TIP3 H120179 5.026 5.705 8.713 -0.9067 1.2741 0.3889 +69524TIP3 H220180 5.124 5.785 8.630 0.0948 -0.9710 -0.6994 +69525TIP3 OH220181 10.876 6.651 7.389 -0.1402 0.0784 0.3289 +69525TIP3 H120182 10.872 6.719 7.456 -0.2165 3.2320 -2.5652 +69525TIP3 H220183 10.966 6.620 7.391 -0.0111 0.4868 1.5248 +69526TIP3 OH220184 5.994 9.570 13.727 0.7875 0.1515 0.3115 +69526TIP3 H120185 6.050 9.565 13.650 1.3400 1.3891 0.6125 +69526TIP3 H220186 5.905 9.568 13.692 1.0091 2.4272 -0.5292 +69527TIP3 OH220187 0.505 10.574 14.961 -0.8235 -0.3861 0.5627 +69527TIP3 H120188 0.476 10.505 14.902 -2.6076 0.4477 0.3786 +69527TIP3 H220189 0.584 10.540 15.002 -0.1551 -1.4474 -1.4681 +69528TIP3 OH220190 7.561 11.130 12.561 0.6234 -0.4334 -0.6719 +69528TIP3 H120191 7.580 11.198 12.626 -1.1362 -0.3758 -0.1703 +69528TIP3 H220192 7.576 11.173 12.477 0.3281 0.3287 -0.3465 +69529TIP3 OH220193 10.629 10.066 14.727 0.4993 -0.0676 0.0147 +69529TIP3 H120194 10.705 10.113 14.761 0.5373 0.4329 -0.7499 +69529TIP3 H220195 10.617 9.993 14.788 2.2871 -0.8296 -0.4979 +69530TIP3 OH220196 0.061 5.243 14.943 0.0087 0.3933 -0.0275 +69530TIP3 H120197 0.133 5.292 14.903 0.3861 -0.5051 -0.4754 +69530TIP3 H220198 0.056 5.278 15.032 1.5869 -0.1281 0.2985 +69531TIP3 OH220199 9.475 3.951 12.178 -0.3249 -0.1319 -0.5251 +69531TIP3 H120200 9.441 3.940 12.267 -1.0721 3.0732 -0.2907 +69531TIP3 H220201 9.436 3.879 12.128 -0.5823 -1.4836 1.5156 +69532TIP3 OH220202 0.741 5.778 10.136 -0.1951 -1.0449 0.0138 +69532TIP3 H120203 0.754 5.729 10.055 1.3255 1.3641 -1.2898 +69532TIP3 H220204 0.828 5.782 10.176 0.2012 2.1642 -0.9435 +69533TIP3 OH220205 2.834 10.930 9.748 -0.1554 -0.2570 -0.3664 +69533TIP3 H120206 2.808 10.875 9.822 0.4580 1.2658 1.0462 +69533TIP3 H220207 2.929 10.925 9.747 -0.0267 1.3991 0.3377 +69534TIP3 OH220208 5.154 2.088 9.850 -0.1622 0.1481 -0.5092 +69534TIP3 H120209 5.070 2.051 9.879 -0.8815 0.7124 -1.7628 +69534TIP3 H220210 5.134 2.180 9.833 0.8276 0.3882 -0.4183 +69535TIP3 OH220211 1.039 8.477 8.459 -0.4233 -0.1772 -0.0770 +69535TIP3 H120212 1.104 8.409 8.477 0.3191 0.6360 0.3747 +69535TIP3 H220213 1.053 8.499 8.367 -2.4646 -2.4828 -1.0522 +69536TIP3 OH220214 8.993 2.839 15.339 0.2123 -0.1384 0.1094 +69536TIP3 H120215 9.069 2.830 15.281 0.6430 -0.6880 0.7326 +69536TIP3 H220216 8.938 2.905 15.297 1.5228 1.0252 0.1759 +69537TIP3 OH220217 10.809 5.884 7.787 -0.4535 -0.3947 0.5771 +69537TIP3 H120218 10.838 5.800 7.822 -1.9115 -0.5131 1.5875 +69537TIP3 H220219 10.807 5.871 7.692 -0.1621 -1.3299 0.6904 +69538TIP3 OH220220 10.941 1.986 15.944 0.0350 -0.0636 0.0636 +69538TIP3 H120221 10.998 2.062 15.933 0.7693 -0.6547 -0.3804 +69538TIP3 H220222 10.933 1.976 16.039 1.5519 -0.5750 0.1789 +69539TIP3 OH220223 10.431 7.829 11.351 -0.2637 -0.6130 -0.4339 +69539TIP3 H120224 10.519 7.811 11.385 -0.2818 0.2714 0.1136 +69539TIP3 H220225 10.390 7.884 11.418 -0.4780 0.7792 -1.6303 +69540TIP3 OH220226 3.161 11.343 8.873 -0.1397 0.8361 0.2279 +69540TIP3 H120227 3.226 11.363 8.940 0.2845 -1.9282 0.7544 +69540TIP3 H220228 3.079 11.381 8.906 -0.1630 -1.3111 2.8983 +69541TIP3 OH220229 8.224 4.168 14.903 0.1497 -0.1325 0.1673 +69541TIP3 H120230 8.166 4.104 14.944 -0.9735 -0.0204 -1.1847 +69541TIP3 H220231 8.242 4.232 14.972 -1.6819 0.0534 0.5200 +69542TIP3 OH220232 3.291 9.299 20.187 -0.1097 -0.0510 -0.1126 +69542TIP3 H120233 3.244 9.262 20.261 0.7558 -0.4991 0.2293 +69542TIP3 H220234 3.328 9.381 20.221 0.1120 -0.1533 -0.1015 +69543TIP3 OH220235 2.662 1.631 13.493 -0.2147 -0.2259 0.6525 +69543TIP3 H120236 2.647 1.537 13.483 0.2227 -0.0021 -4.2340 +69543TIP3 H220237 2.757 1.639 13.506 0.0038 -0.4581 -0.6703 +69544TIP3 OH220238 8.187 6.809 14.032 0.1955 -0.2122 0.2056 +69544TIP3 H120239 8.235 6.729 14.011 1.0585 0.1546 0.7328 +69544TIP3 H220240 8.233 6.878 13.984 1.0205 0.3432 1.7291 +69545TIP3 OH220241 7.714 5.055 11.991 0.3832 0.1723 -0.2983 +69545TIP3 H120242 7.725 5.088 12.080 0.1562 0.9661 -0.5541 +69545TIP3 H220243 7.710 5.134 11.937 -0.7588 -0.2620 -0.8689 +69546TIP3 OH220244 10.506 8.239 11.771 -0.3970 0.3881 -0.3110 +69546TIP3 H120245 10.434 8.178 11.789 -0.3640 0.3675 -0.2469 +69546TIP3 H220246 10.584 8.184 11.769 -0.3863 0.4065 -0.4091 +69547TIP3 OH220247 1.381 2.868 8.403 0.8086 0.1114 -0.2496 +69547TIP3 H120248 1.391 2.791 8.347 0.4717 -0.8636 0.9873 +69547TIP3 H220249 1.417 2.940 8.352 0.6789 -0.7783 -1.6393 +69548TIP3 OH220250 5.064 0.286 13.701 -0.4138 0.2736 0.0230 +69548TIP3 H120251 5.010 0.228 13.647 0.3401 -0.8365 0.4029 +69548TIP3 H220252 5.149 0.242 13.704 0.1860 1.4163 0.3431 +69549TIP3 OH220253 6.774 5.621 13.182 0.1574 -0.0480 -0.2185 +69549TIP3 H120254 6.856 5.595 13.223 -0.6579 -1.7010 0.4564 +69549TIP3 H220255 6.768 5.565 13.104 -0.0070 0.5488 -0.6388 +69550TIP3 OH220256 6.977 10.403 14.769 -0.4244 0.2231 -0.4395 +69550TIP3 H120257 6.932 10.477 14.729 0.4821 0.5611 -0.8504 +69550TIP3 H220258 6.980 10.337 14.700 0.1007 0.3671 -0.5563 +69551TIP3 OH220259 10.134 11.225 8.065 0.0907 0.5235 0.0208 +69551TIP3 H120260 10.043 11.225 8.034 0.1095 0.5554 -0.0345 +69551TIP3 H220261 10.161 11.317 8.063 0.4364 0.4192 -0.9042 +69552TIP3 OH220262 -0.011 4.077 9.318 0.6454 0.1072 -0.1969 +69552TIP3 H120263 -0.016 3.994 9.366 -0.2543 0.1163 -0.2743 +69552TIP3 H220264 0.064 4.065 9.259 -0.0580 -1.0231 -0.9017 +69553TIP3 OH220265 6.698 11.184 11.624 -0.1139 -0.0158 -0.0418 +69553TIP3 H120266 6.750 11.118 11.670 -0.0270 -0.0263 -0.1571 +69553TIP3 H220267 6.684 11.252 11.690 0.3162 0.1365 -0.1011 +69554TIP3 OH220268 10.355 7.003 8.262 -0.0353 -0.0251 0.1700 +69554TIP3 H120269 10.419 7.007 8.334 -0.9979 0.3627 1.0288 +69554TIP3 H220270 10.309 7.087 8.266 0.1398 0.1481 -1.1516 +69555TIP3 OH220271 5.891 10.896 12.209 0.8850 -0.2728 -0.3216 +69555TIP3 H120272 5.867 10.984 12.179 -2.3078 -0.8146 0.2715 +69555TIP3 H220273 5.943 10.912 12.288 -0.2250 1.1193 0.1768 +69556TIP3 OH220274 3.011 11.207 12.269 0.6736 0.1081 0.0820 +69556TIP3 H120275 2.938 11.175 12.321 0.0353 1.4274 0.0422 +69556TIP3 H220276 3.087 11.161 12.304 0.4695 1.8081 3.0668 +69557TIP3 OH220277 3.716 8.977 15.298 -0.0665 0.6708 -0.0394 +69557TIP3 H120278 3.805 8.952 15.321 0.0683 1.3015 0.1455 +69557TIP3 H220279 3.700 9.058 15.347 -0.6930 0.6358 -0.1720 +69558TIP3 OH220280 8.680 8.331 7.764 -0.0293 -0.4956 0.4096 +69558TIP3 H120281 8.620 8.367 7.699 1.8704 0.1662 -1.0757 +69558TIP3 H220282 8.719 8.407 7.806 1.9679 -0.7856 -0.8041 +69559TIP3 OH220283 0.194 2.651 11.399 -0.7199 0.2064 -0.2935 +69559TIP3 H120284 0.252 2.723 11.426 -1.5380 1.1415 -0.9455 +69559TIP3 H220285 0.245 2.600 11.337 -0.2790 0.4944 -0.1715 +69560TIP3 OH220286 10.258 1.572 11.349 0.1217 0.5237 -0.1443 +69560TIP3 H120287 10.338 1.625 11.347 -0.3671 1.2434 -1.6281 +69560TIP3 H220288 10.268 1.511 11.276 0.7106 -1.5720 1.5564 +69561TIP3 OH220289 4.251 7.174 14.425 -0.7690 0.0658 0.2969 +69561TIP3 H120290 4.289 7.135 14.346 0.2708 -0.0304 0.8323 +69561TIP3 H220291 4.323 7.221 14.466 -2.3141 4.4022 -1.3661 +69562TIP3 OH220292 8.387 5.790 14.129 -0.6082 0.5183 -0.2581 +69562TIP3 H120293 8.356 5.874 14.094 -2.0091 0.6667 1.2148 +69562TIP3 H220294 8.411 5.810 14.219 -1.4990 -0.7706 0.2800 +69563TIP3 OH220295 2.617 3.521 13.454 -0.5254 -0.0763 0.4066 +69563TIP3 H120296 2.591 3.595 13.509 1.5700 -0.3890 1.9230 +69563TIP3 H220297 2.669 3.560 13.385 0.2503 -0.0631 0.9839 +69564TIP3 OH220298 5.683 9.027 14.929 0.1378 0.5453 0.0775 +69564TIP3 H120299 5.719 9.052 15.014 -0.4051 0.0771 0.4540 +69564TIP3 H220300 5.606 8.974 14.950 1.0037 -1.0954 -0.6858 +69565TIP3 OH220301 2.607 6.485 15.023 -0.5494 -0.2414 0.2531 +69565TIP3 H120302 2.645 6.468 14.937 0.2641 -1.7146 0.8848 +69565TIP3 H220303 2.625 6.578 15.038 2.2153 -0.7145 0.2253 +69566TIP3 OH220304 10.103 1.787 12.574 0.6542 -0.5295 -0.0915 +69566TIP3 H120305 10.183 1.781 12.522 -0.2177 -1.1439 -1.4161 +69566TIP3 H220306 10.105 1.874 12.612 1.4485 -0.1545 -0.9522 +69567TIP3 OH220307 7.829 9.641 10.884 0.2485 -0.3649 0.1502 +69567TIP3 H120308 7.796 9.707 10.822 1.1521 0.6634 0.7210 +69567TIP3 H220309 7.766 9.570 10.880 -0.4686 0.3092 -0.8981 +69568TIP3 OH220310 4.401 5.562 11.398 0.1558 0.0413 0.1313 +69568TIP3 H120311 4.385 5.535 11.308 0.2723 -2.5428 0.7921 +69568TIP3 H220312 4.315 5.558 11.440 0.4989 -1.6444 0.7664 +69569TIP3 OH220313 2.553 7.171 8.864 -0.2851 0.3062 0.0755 +69569TIP3 H120314 2.559 7.224 8.784 0.7796 0.5411 0.2933 +69569TIP3 H220315 2.526 7.085 8.834 1.0876 0.1121 -0.6786 +69570TIP3 OH220316 8.738 3.211 13.070 -0.1874 -0.4090 0.2006 +69570TIP3 H120317 8.660 3.231 13.123 0.6279 1.1421 0.9064 +69570TIP3 H220318 8.765 3.124 13.098 0.3023 0.4118 2.5461 +69571TIP3 OH220319 9.096 9.040 13.254 -0.3203 -0.3995 -0.2688 +69571TIP3 H120320 9.182 8.998 13.250 -0.2679 -0.3437 0.1826 +69571TIP3 H220321 9.071 9.033 13.346 0.0680 1.3053 0.0094 +69572TIP3 OH220322 8.630 9.386 12.894 -0.2859 0.0789 0.1640 +69572TIP3 H120323 8.626 9.402 12.989 -0.4425 -0.5081 0.2580 +69572TIP3 H220324 8.660 9.469 12.857 -2.0883 0.9370 0.5368 +69573TIP3 OH220325 9.476 1.748 12.971 -0.0821 -0.5362 0.7921 +69573TIP3 H120326 9.423 1.731 12.893 0.7013 0.6600 -0.0283 +69573TIP3 H220327 9.412 1.758 13.041 -1.0934 1.9597 -0.3746 +69574TIP3 OH220328 10.865 2.564 8.207 0.6252 -0.7235 -1.1246 +69574TIP3 H120329 10.794 2.612 8.162 -0.6997 -2.0552 -0.5388 +69574TIP3 H220330 10.928 2.632 8.230 -0.2734 0.4685 -1.9971 +69575TIP3 OH220331 10.550 7.187 15.322 0.6703 -0.4416 -0.4835 +69575TIP3 H120332 10.538 7.231 15.406 -3.0798 0.8657 -1.5152 +69575TIP3 H220333 10.534 7.095 15.339 -2.2975 0.0699 0.0067 +69576TIP3 OH220334 0.303 5.729 9.327 -0.4688 0.2805 0.1771 +69576TIP3 H120335 0.211 5.705 9.336 -0.4761 0.4740 0.6371 +69576TIP3 H220336 0.305 5.824 9.340 -0.3058 0.4004 -0.6224 +69577TIP3 OH220337 0.505 5.952 11.030 0.3032 0.4142 0.0879 +69577TIP3 H120338 0.414 5.934 11.008 0.6814 -2.3568 0.3987 +69577TIP3 H220339 0.519 5.906 11.113 1.8257 1.3419 0.3926 +69578TIP3 OH220340 1.581 2.923 10.685 -0.3736 -0.5583 -0.1697 +69578TIP3 H120341 1.663 2.952 10.726 -1.3730 2.2044 0.0899 +69578TIP3 H220342 1.557 2.844 10.735 1.8763 -1.2250 -0.0074 +69579TIP3 OH220343 6.291 2.643 11.393 -0.0726 0.3579 -0.0780 +69579TIP3 H120344 6.274 2.687 11.310 3.5991 0.9540 -0.7067 +69579TIP3 H220345 6.310 2.714 11.454 1.4516 -0.1440 0.0800 +69580TIP3 OH220346 0.607 2.293 8.143 -0.1930 0.5633 -0.0627 +69580TIP3 H120347 0.606 2.383 8.110 1.0422 0.3181 -0.8331 +69580TIP3 H220348 0.632 2.241 8.067 0.4601 -0.2795 0.7136 +69581TIP3 OH220349 8.048 10.143 13.730 -0.1647 0.1600 0.0109 +69581TIP3 H120350 7.964 10.145 13.776 0.3198 -0.2106 0.9467 +69581TIP3 H220351 8.025 10.142 13.637 -1.2298 -1.0591 0.2578 +69582TIP3 OH220352 10.415 9.290 11.103 0.4357 0.5502 -0.2453 +69582TIP3 H120353 10.396 9.196 11.099 -0.2737 0.6596 0.4879 +69582TIP3 H220354 10.438 9.313 11.013 0.4486 -0.2892 -0.4665 +69583TIP3 OH220355 11.360 5.877 9.892 -0.1035 0.4493 0.1799 +69583TIP3 H120356 11.388 5.849 9.805 2.5191 0.1366 1.0245 +69583TIP3 H220357 11.304 5.806 9.923 1.6703 -1.0885 0.0105 +69584TIP3 OH220358 5.519 11.131 12.181 -0.1085 0.0720 0.2207 +69584TIP3 H120359 5.565 11.048 12.195 -0.9335 -0.9144 -2.3562 +69584TIP3 H220360 5.440 11.124 12.235 1.7099 1.0443 3.2906 +69585TIP3 OH220361 0.639 9.114 9.883 0.5245 -0.1648 -0.5051 +69585TIP3 H120362 0.560 9.143 9.930 1.4730 -1.2838 1.9463 +69585TIP3 H220363 0.697 9.190 9.885 0.4716 -0.1322 -0.0337 +69586TIP3 OH220364 6.219 2.021 13.265 -0.4312 0.3490 0.8952 +69586TIP3 H120365 6.221 1.997 13.172 0.5635 1.8391 0.5010 +69586TIP3 H220366 6.234 1.938 13.311 -0.1395 -0.2871 -0.2984 +69587TIP3 OH220367 7.180 0.168 11.972 0.4176 0.0039 -0.0362 +69587TIP3 H120368 7.190 0.074 11.959 1.8838 0.1722 -0.3284 +69587TIP3 H220369 7.122 0.177 12.047 -2.4945 -1.0881 -1.9935 +69588TIP3 OH220370 9.357 2.761 14.701 0.5822 -0.3979 0.0660 +69588TIP3 H120371 9.424 2.799 14.644 2.0142 -1.3646 1.0225 +69588TIP3 H220372 9.366 2.667 14.688 1.3802 -0.6919 2.2723 +69589TIP3 OH220373 6.565 6.138 9.409 -0.2598 -0.1902 0.2741 +69589TIP3 H120374 6.546 6.165 9.499 0.5333 -1.3944 0.8257 +69589TIP3 H220375 6.657 6.110 9.411 -0.4227 -0.8728 -0.7569 +69590TIP3 OH220376 4.094 5.658 11.842 -0.2342 0.3928 -0.1103 +69590TIP3 H120377 4.112 5.576 11.889 -2.1079 0.2829 0.4877 +69590TIP3 H220378 4.016 5.639 11.790 1.2165 0.8267 -2.5719 +69591TIP3 OH220379 1.038 10.825 14.274 -0.0097 0.0256 0.2284 +69591TIP3 H120380 0.966 10.771 14.307 0.4197 -0.1494 0.8935 +69591TIP3 H220381 0.996 10.905 14.244 -0.7078 -0.7822 -1.0950 +69592TIP3 OH220382 9.250 7.132 13.683 -0.1478 0.4643 0.4660 +69592TIP3 H120383 9.283 7.127 13.593 -1.3420 0.7126 -0.0121 +69592TIP3 H220384 9.300 7.066 13.731 0.2547 0.0705 -0.4661 +69593TIP3 OH220385 11.251 8.749 8.390 -0.6185 -0.3629 0.6920 +69593TIP3 H120386 11.274 8.827 8.340 -0.8667 -1.0091 -0.4874 +69593TIP3 H220387 11.308 8.751 8.466 0.5102 0.1567 -0.1340 +69594TIP3 OH220388 1.903 4.294 11.984 0.2945 0.3562 0.7198 +69594TIP3 H120389 1.941 4.205 11.982 -1.7268 -0.6018 -2.3449 +69594TIP3 H220390 1.962 4.346 11.929 0.3731 0.3909 0.8371 +69595TIP3 OH220391 8.092 8.367 9.433 -0.1797 -0.9286 0.1601 +69595TIP3 H120392 8.141 8.384 9.352 -0.0706 0.0658 0.4125 +69595TIP3 H220393 8.001 8.366 9.407 -0.2792 1.0734 0.2262 +69596TIP3 OH220394 8.038 5.844 11.669 -0.0031 0.0029 -0.3466 +69596TIP3 H120395 8.113 5.890 11.632 0.0430 0.0335 -0.2175 +69596TIP3 H220396 8.074 5.796 11.743 -0.3004 0.8568 0.3696 +69597TIP3 OH220397 0.069 5.025 14.445 0.3080 0.3455 -0.3614 +69597TIP3 H120398 0.104 5.058 14.362 2.2487 -1.3137 -0.2932 +69597TIP3 H220399 0.139 4.970 14.480 -1.9590 -2.3395 0.3525 +69598TIP3 OH220400 9.601 7.528 10.820 0.7552 -0.3356 -0.1512 +69598TIP3 H120401 9.656 7.592 10.776 -0.5228 1.3700 0.6215 +69598TIP3 H220402 9.648 7.508 10.901 1.2125 -0.4631 -0.4459 +69599TIP3 OH220403 5.845 0.514 11.525 -0.8064 -0.3783 0.0721 +69599TIP3 H120404 5.881 0.486 11.441 -1.7846 1.0014 -0.8496 +69599TIP3 H220405 5.921 0.550 11.572 0.0337 -2.4667 0.4259 +69600TIP3 OH220406 7.903 9.127 9.528 0.2878 -0.1258 0.2521 +69600TIP3 H120407 7.864 9.113 9.441 0.2157 0.5570 0.1740 +69600TIP3 H220408 7.829 9.152 9.583 0.6888 1.8503 -0.0448 +69601TIP3 OH220409 1.873 3.292 11.412 0.4908 -0.1592 -0.0155 +69601TIP3 H120410 1.928 3.370 11.413 -3.4811 2.9625 -0.2867 +69601TIP3 H220411 1.848 3.282 11.320 -2.3007 0.9438 0.5460 +69602TIP3 OH220412 11.095 5.281 13.248 0.1774 0.9632 -0.7708 +69602TIP3 H120413 11.146 5.201 13.234 -0.2002 0.5912 -0.0801 +69602TIP3 H220414 11.078 5.314 13.160 -1.0156 -0.5763 -1.1709 +69603TIP3 OH220415 2.098 1.788 14.641 -0.0611 -0.9231 -0.0300 +69603TIP3 H120416 2.191 1.806 14.660 -0.7895 2.2008 1.2091 +69603TIP3 H220417 2.095 1.777 14.546 1.4251 0.2082 -0.2552 +69604TIP3 OH220418 4.987 7.028 12.317 -0.2280 0.0452 -0.6517 +69604TIP3 H120419 4.990 6.939 12.284 1.1700 -0.1389 -0.0883 +69604TIP3 H220420 4.903 7.062 12.287 -0.8497 -1.5032 -0.7412 +69605TIP3 OH220421 1.753 9.888 12.235 -0.6672 0.0955 -0.0063 +69605TIP3 H120422 1.778 9.957 12.297 -0.5805 -1.1538 1.4036 +69605TIP3 H220423 1.658 9.892 12.233 -0.7311 -0.4871 1.0030 +69606TIP3 OH220424 8.897 2.592 15.440 -0.9719 0.7646 -0.3251 +69606TIP3 H120425 8.907 2.687 15.436 -0.2998 0.7454 0.5713 +69606TIP3 H220426 8.986 2.559 15.451 -1.3391 0.1688 1.1803 +69607TIP3 OH220427 10.349 1.994 9.544 -0.5918 -0.3810 0.2693 +69607TIP3 H120428 10.390 1.988 9.630 -0.5009 -0.2995 0.2316 +69607TIP3 H220429 10.284 2.064 9.554 0.7609 0.9950 -0.2757 +69608TIP3 OH220430 10.816 4.521 15.312 -0.2286 0.1069 0.1771 +69608TIP3 H120431 10.859 4.520 15.398 1.7833 0.0023 -0.7676 +69608TIP3 H220432 10.793 4.613 15.298 -0.5534 0.1277 0.8079 +69609TIP3 OH220433 8.363 11.249 12.712 -0.1209 0.1646 0.5340 +69609TIP3 H120434 8.336 11.337 12.683 0.4709 0.2880 0.3318 +69609TIP3 H220435 8.392 11.262 12.802 2.9470 0.8684 -0.4014 +69610TIP3 OH220436 9.649 6.834 10.327 0.3801 -0.7878 0.0509 +69610TIP3 H120437 9.728 6.780 10.324 0.6603 -0.4355 0.8540 +69610TIP3 H220438 9.665 6.897 10.398 -0.7952 -0.9766 0.5084 +69611TIP3 OH220439 5.377 9.427 11.937 -0.6511 -0.2413 0.2484 +69611TIP3 H120440 5.463 9.422 11.895 -0.7347 0.3724 0.0005 +69611TIP3 H220441 5.324 9.361 11.890 -1.4159 1.9556 -2.2322 +69612TIP3 OH220442 8.028 2.400 12.659 0.7567 -0.2026 0.1571 +69612TIP3 H120443 7.937 2.371 12.657 1.0292 -1.1055 -1.1471 +69612TIP3 H220444 8.026 2.489 12.625 0.2921 -0.0043 0.7087 +69613TIP3 OH220445 5.980 0.305 10.698 -0.1020 -0.0423 0.3433 +69613TIP3 H120446 5.902 0.282 10.749 -0.1197 -1.4971 -0.3020 +69613TIP3 H220447 6.046 0.326 10.764 -0.9276 0.8928 0.9018 +69614TIP3 OH220448 10.912 10.861 11.207 0.2336 0.0344 -0.0031 +69614TIP3 H120449 10.921 10.914 11.286 0.6690 -0.1638 0.0827 +69614TIP3 H220450 10.970 10.786 11.221 -0.9396 -0.8664 0.2095 +69615TIP3 OH220451 8.100 7.755 10.700 0.7059 -0.1571 -0.1139 +69615TIP3 H120452 8.171 7.814 10.724 0.0428 0.1359 1.2051 +69615TIP3 H220453 8.139 7.667 10.705 1.1666 0.0414 -0.1582 +69616TIP3 OH220454 9.268 2.283 12.805 0.3886 -0.3796 -0.1581 +69616TIP3 H120455 9.257 2.189 12.821 -2.3124 0.2229 2.4114 +69616TIP3 H220456 9.181 2.313 12.779 1.0159 1.5364 -0.2108 +69617TIP3 OH220457 0.753 6.886 14.856 0.2120 -0.0281 0.4007 +69617TIP3 H120458 0.673 6.837 14.874 1.6154 -2.0231 1.6122 +69617TIP3 H220459 0.732 6.939 14.778 -1.9899 -1.0986 0.1972 +69618TIP3 OH220460 4.237 8.072 13.637 0.2673 -0.4100 0.2325 +69618TIP3 H120461 4.292 8.022 13.697 1.5657 1.8325 1.0308 +69618TIP3 H220462 4.154 8.083 13.684 0.1657 -1.2902 0.2791 +69619TIP3 OH220463 3.302 2.445 8.840 -0.2997 0.4405 -1.0357 +69619TIP3 H120464 3.254 2.392 8.904 -1.0793 1.3577 -0.8453 +69619TIP3 H220465 3.395 2.429 8.860 -0.5301 0.6127 0.2348 +69620TIP3 OH220466 3.668 6.489 8.163 0.4947 -0.0804 0.5965 +69620TIP3 H120467 3.750 6.535 8.148 -0.3379 1.4055 0.3851 +69620TIP3 H220468 3.601 6.546 8.125 -0.6231 -1.3463 0.5866 +69621TIP3 OH220469 10.364 6.086 13.741 0.1638 0.6165 -0.5054 +69621TIP3 H120470 10.427 6.123 13.679 2.3082 -1.1853 0.4330 +69621TIP3 H220471 10.282 6.080 13.692 1.5966 -0.1519 -3.0047 +69622TIP3 OH220472 9.940 8.871 16.357 -0.8145 0.4420 0.0045 +69622TIP3 H120473 9.862 8.927 16.361 1.0028 3.3226 -1.0382 +69622TIP3 H220474 9.942 8.841 16.266 -0.4145 0.9304 -0.1560 +69623TIP3 OH220475 0.804 4.001 10.339 0.4572 -0.2015 -0.0015 +69623TIP3 H120476 0.896 4.002 10.363 0.9156 1.4523 -1.6075 +69623TIP3 H220477 0.795 4.071 10.274 -1.4325 -1.8130 -1.6326 +69624TIP3 OH220478 0.723 11.241 12.934 0.0237 -0.0526 -0.0063 +69624TIP3 H120479 0.704 11.162 12.883 0.2708 0.4292 -0.8796 +69624TIP3 H220480 0.695 11.220 13.023 -0.6404 -0.8383 -0.3878 +69625TIP3 OH220481 10.848 8.346 14.135 -0.1836 0.1709 0.0258 +69625TIP3 H120482 10.770 8.355 14.191 -0.5393 0.6126 -0.5305 +69625TIP3 H220483 10.849 8.254 14.110 -1.1470 0.3761 -0.8321 +69626TIP3 OH220484 8.929 4.919 14.321 -0.1948 -0.5316 -0.4487 +69626TIP3 H120485 8.875 4.937 14.244 -0.7092 -0.8450 -0.1702 +69626TIP3 H220486 9.003 4.869 14.288 1.3298 2.1182 -1.2692 +69627TIP3 OH220487 3.176 0.472 9.938 0.1723 0.4280 0.7158 +69627TIP3 H120488 3.110 0.404 9.924 1.5932 -1.0793 1.0686 +69627TIP3 H220489 3.133 0.535 9.995 -0.6187 -1.0822 1.8721 +69628TIP3 OH220490 1.308 11.573 10.100 0.0986 0.1834 -0.0851 +69628TIP3 H120491 1.279 11.551 10.188 1.3453 -0.9641 0.0655 +69628TIP3 H220492 1.381 11.514 10.083 0.0221 0.5324 -1.8114 +69629TIP3 OH220493 0.605 11.568 11.415 0.2118 -0.0685 -0.1204 +69629TIP3 H120494 0.615 11.645 11.469 -1.6624 0.7187 -0.7870 +69629TIP3 H220495 0.651 11.589 11.334 1.0314 -0.2994 0.2797 +69630TIP3 OH220496 8.218 7.828 12.779 -0.2889 0.6727 0.2297 +69630TIP3 H120497 8.245 7.787 12.697 -1.2668 -1.0970 0.7359 +69630TIP3 H220498 8.298 7.834 12.830 0.2161 1.1994 -0.6066 +69631TIP3 OH220499 10.970 3.182 13.050 0.0377 0.3645 -0.3026 +69631TIP3 H120500 10.964 3.244 13.122 -0.9037 1.6080 -1.4096 +69631TIP3 H220501 10.879 3.162 13.027 0.3194 -0.9172 -0.4117 +69632TIP3 OH220502 0.870 1.214 15.749 -0.8557 -0.1753 -0.2034 +69632TIP3 H120503 0.863 1.144 15.684 -2.2481 1.0853 -1.4743 +69632TIP3 H220504 0.934 1.275 15.712 -0.1413 -0.4315 0.5843 +69633TIP3 OH220505 9.639 4.503 13.363 -0.0826 -0.5917 -0.1177 +69633TIP3 H120506 9.709 4.513 13.427 1.9993 -1.0511 -2.1852 +69633TIP3 H220507 9.618 4.410 13.365 0.3271 -0.6941 -0.4163 +69634TIP3 OH220508 8.478 11.306 10.262 0.0881 0.0204 -0.6014 +69634TIP3 H120509 8.485 11.325 10.356 -0.4144 1.4426 -0.8348 +69634TIP3 H220510 8.567 11.285 10.235 0.2643 -0.2628 0.1509 +69635TIP3 OH220511 4.349 3.604 11.580 -1.2041 0.5606 0.4833 +69635TIP3 H120512 4.279 3.603 11.515 0.9650 -1.8106 -2.0809 +69635TIP3 H220513 4.303 3.614 11.664 -4.2558 2.3774 -1.2119 +69636TIP3 OH220514 10.727 10.431 15.995 -0.3651 -0.2139 -0.0703 +69636TIP3 H120515 10.767 10.510 16.030 0.7635 -1.6124 2.0235 +69636TIP3 H220516 10.635 10.437 16.021 -0.2228 0.2799 0.3321 +69637TIP3 OH220517 9.291 10.802 12.521 0.0057 0.3961 -0.2402 +69637TIP3 H120518 9.228 10.873 12.510 0.0444 0.4035 -0.4164 +69637TIP3 H220519 9.345 10.829 12.596 -0.3576 0.2699 0.0678 +69638TIP3 OH220520 5.853 2.656 9.961 0.3580 0.0918 -0.3326 +69638TIP3 H120521 5.765 2.691 9.948 -0.5676 -0.8372 2.8500 +69638TIP3 H220522 5.840 2.564 9.984 2.1485 -0.0422 0.2815 +69639TIP3 OH220523 6.613 9.698 14.419 -0.2704 0.1299 0.0144 +69639TIP3 H120524 6.669 9.733 14.489 1.8568 1.7120 -2.3043 +69639TIP3 H220525 6.533 9.751 14.424 0.4498 1.2183 0.3542 +69640TIP3 OH220526 2.040 4.078 10.821 -0.0306 -0.1795 0.2883 +69640TIP3 H120527 2.132 4.093 10.840 0.5625 -1.2662 -1.4752 +69640TIP3 H220528 1.997 4.162 10.839 1.0556 0.0139 2.2802 +69641TIP3 OH220529 8.029 5.850 9.769 0.1396 0.5681 0.1692 +69641TIP3 H120530 7.942 5.827 9.803 0.2204 0.4975 0.3294 +69641TIP3 H220531 8.053 5.775 9.714 -0.0633 0.7576 -0.1856 +69642TIP3 OH220532 8.849 8.338 13.861 0.0342 -0.1404 -0.0837 +69642TIP3 H120533 8.826 8.293 13.779 0.1771 1.0084 -0.7705 +69642TIP3 H220534 8.809 8.284 13.929 -0.3783 -0.9378 -0.9248 +69643TIP3 OH220535 10.925 4.804 12.389 0.0128 -0.4018 -0.1005 +69643TIP3 H120536 10.840 4.826 12.427 0.0949 0.9421 -0.6022 +69643TIP3 H220537 10.910 4.810 12.294 0.6580 -0.1135 -0.1915 +69644TIP3 OH220538 5.785 9.047 14.380 0.0073 0.3099 0.2499 +69644TIP3 H120539 5.829 9.087 14.305 1.6392 1.0650 1.5296 +69644TIP3 H220540 5.766 8.957 14.352 1.7899 0.1658 -0.6283 +69645TIP3 OH220541 9.591 6.331 13.301 0.5110 0.6501 -0.2373 +69645TIP3 H120542 9.594 6.400 13.235 -0.6506 0.4921 -0.4824 +69645TIP3 H220543 9.670 6.344 13.353 1.4248 0.8358 -1.5996 +69646TIP3 OH220544 4.422 9.250 14.589 -0.4771 -0.3619 -0.1957 +69646TIP3 H120545 4.359 9.179 14.587 -0.5649 -0.4514 2.2354 +69646TIP3 H220546 4.465 9.241 14.674 -0.2111 2.2401 0.0365 +69647TIP3 OH220547 10.166 1.292 9.210 0.2593 -0.8988 0.4173 +69647TIP3 H120548 10.095 1.356 9.211 1.3821 0.4249 -0.2768 +69647TIP3 H220549 10.129 1.213 9.250 -1.2576 0.0883 1.0257 +69648TIP3 OH220550 11.456 0.931 14.606 -0.1300 0.6260 0.5922 +69648TIP3 H120551 11.525 0.973 14.555 0.7465 -0.2853 1.0004 +69648TIP3 H220552 11.374 0.961 14.565 0.4186 -2.4722 -3.5082 +69649TIP3 OH220553 1.008 7.049 15.141 -0.4803 -0.7620 0.0742 +69649TIP3 H120554 0.937 7.011 15.193 -0.9879 -0.9561 -0.7421 +69649TIP3 H220555 1.087 7.014 15.181 -0.8329 -0.5744 0.9773 +69650TIP3 OH220556 4.213 6.104 11.760 0.1171 0.4914 -0.3194 +69650TIP3 H120557 4.253 6.021 11.787 3.9277 1.8512 -1.1597 +69650TIP3 H220558 4.223 6.105 11.665 -3.0020 0.5810 -0.7714 +69651TIP3 OH220559 10.376 1.883 15.539 0.2670 0.1562 -0.4745 +69651TIP3 H120560 10.465 1.905 15.567 0.1707 -0.6850 0.5363 +69651TIP3 H220561 10.321 1.906 15.614 -0.1310 -1.1330 -0.3515 +69652TIP3 OH220562 11.136 4.446 13.359 0.1519 -0.0337 -0.6130 +69652TIP3 H120563 11.169 4.360 13.383 -0.0335 -0.4989 -1.9091 +69652TIP3 H220564 11.140 4.497 13.440 0.4847 -1.1807 0.1219 +69653TIP3 OH220565 5.563 8.232 12.892 0.3213 -0.5159 -0.6623 +69653TIP3 H120566 5.559 8.167 12.821 -2.5069 -0.6128 -0.5395 +69653TIP3 H220567 5.489 8.290 12.876 -0.3223 -0.4264 2.0860 +69654TIP3 OH220568 11.060 4.353 12.173 -0.1495 0.4752 0.5494 +69654TIP3 H120569 11.103 4.438 12.183 0.8406 0.0050 0.4539 +69654TIP3 H220570 11.112 4.293 12.226 -0.9264 -0.0478 0.7390 +69655TIP3 OH220571 3.486 1.554 14.340 -0.3967 0.5612 -0.0278 +69655TIP3 H120572 3.521 1.520 14.257 2.1550 -1.6549 1.7930 +69655TIP3 H220573 3.553 1.613 14.373 0.6686 -1.7248 2.2778 +69656TIP3 OH220574 0.507 0.617 10.440 -0.4484 0.0466 -0.2340 +69656TIP3 H120575 0.461 0.672 10.375 -0.6797 -1.2247 -1.1866 +69656TIP3 H220576 0.598 0.617 10.410 -0.0957 1.2564 0.7419 +69657TIP3 OH220577 7.077 0.789 14.508 0.1558 -0.4487 -0.0590 +69657TIP3 H120578 7.044 0.699 14.514 -0.1321 -0.3205 0.3381 +69657TIP3 H220579 7.076 0.809 14.415 -0.5301 -0.5836 -0.0876 +69658TIP3 OH220580 11.003 5.081 11.099 0.3873 -0.1054 -0.1414 +69658TIP3 H120581 11.046 5.043 11.175 1.1705 1.5583 0.2946 +69658TIP3 H220582 10.938 5.015 11.073 0.2900 -0.8451 1.7793 +69659TIP3 OH220583 11.281 0.359 9.530 -0.4643 0.0756 0.2904 +69659TIP3 H120584 11.195 0.384 9.495 -0.9664 0.7515 1.9097 +69659TIP3 H220585 11.283 0.264 9.521 -0.5352 0.2042 -1.5689 +69660TIP3 OH220586 2.844 7.064 15.216 -0.5397 -0.2254 0.2402 +69660TIP3 H120587 2.890 7.028 15.292 1.0699 -0.1912 -0.6542 +69660TIP3 H220588 2.807 7.146 15.246 1.9152 0.8757 0.4859 +69661TIP3 OH220589 10.749 0.960 9.788 0.0126 0.5920 -0.4062 +69661TIP3 H120590 10.789 0.889 9.738 0.7736 0.4478 0.3802 +69661TIP3 H220591 10.776 1.039 9.743 0.2556 0.4390 -0.5303 +69662TIP3 OH220592 4.490 0.083 14.599 -0.5377 0.1275 0.2475 +69662TIP3 H120593 4.580 0.098 14.629 0.1963 -2.0289 -0.7040 +69662TIP3 H220594 4.474 0.154 14.537 1.4877 -0.8335 -1.5060 +69663TIP3 OH220595 8.514 5.498 11.782 0.6293 -0.6613 -0.0776 +69663TIP3 H120596 8.609 5.492 11.787 0.6538 0.0709 0.3823 +69663TIP3 H220597 8.492 5.458 11.698 1.0368 -4.1574 1.2859 +69664TIP3 OH220598 9.102 7.132 14.742 0.3275 0.0443 -0.3654 +69664TIP3 H120599 9.026 7.149 14.686 0.2962 -0.3763 -0.4515 +69664TIP3 H220600 9.137 7.048 14.712 1.0288 0.3923 -0.5437 +69665TIP3 OH220601 9.057 11.527 14.653 0.5303 -0.6983 0.2275 +69665TIP3 H120602 8.986 11.495 14.598 0.2278 1.1488 -0.5494 +69665TIP3 H220603 9.122 11.456 14.654 -1.6048 -2.7843 1.6354 +69666TIP3 OH220604 7.868 1.703 14.272 -0.6012 0.3647 0.4210 +69666TIP3 H120605 7.796 1.723 14.213 0.8040 0.7893 -1.2239 +69666TIP3 H220606 7.845 1.747 14.354 -1.0897 2.5011 -0.8139 +69667TIP3 OH220607 2.563 4.176 9.190 0.1547 0.4429 0.2156 +69667TIP3 H120608 2.614 4.098 9.168 0.4642 0.8784 -0.6502 +69667TIP3 H220609 2.476 4.157 9.156 0.0036 0.1281 0.7678 +69668TIP3 OH220610 7.654 7.680 15.748 0.5745 -0.3584 -0.1722 +69668TIP3 H120611 7.613 7.691 15.662 -1.2791 -0.0841 0.6937 +69668TIP3 H220612 7.615 7.600 15.783 0.1373 0.3380 1.0114 +69669TIP3 OH220613 3.068 5.577 12.464 0.8173 -0.4536 -0.1650 +69669TIP3 H120614 3.106 5.643 12.523 -1.3221 0.9361 -0.2528 +69669TIP3 H220615 3.041 5.506 12.522 1.3964 -0.4075 0.1696 +69670TIP3 OH220616 8.161 10.553 8.318 0.3034 -0.1922 -1.1225 +69670TIP3 H120617 8.200 10.606 8.248 1.0960 -0.8264 -1.1800 +69670TIP3 H220618 8.234 10.503 8.353 -0.2899 -0.6616 -0.5384 +69671TIP3 OH220619 2.312 9.125 14.470 0.6296 0.2841 0.5382 +69671TIP3 H120620 2.297 9.133 14.564 1.3569 -0.0410 0.6904 +69671TIP3 H220621 2.298 9.214 14.436 3.0826 1.0900 1.3774 +69672TIP3 OH220622 6.933 2.864 9.938 0.6610 -0.4220 0.1300 +69672TIP3 H120623 6.990 2.937 9.961 0.3487 -0.6495 1.7273 +69672TIP3 H220624 6.928 2.811 10.018 -0.9186 -0.9764 -0.3034 +69673TIP3 OH220625 5.942 0.904 15.909 -0.5294 0.2297 -0.3983 +69673TIP3 H120626 6.020 0.936 15.864 -1.5205 3.0128 -0.3424 +69673TIP3 H220627 5.901 0.844 15.846 1.0075 -0.3440 -0.8914 +69674TIP3 OH220628 9.815 6.591 15.523 -0.0480 -0.3391 -0.0582 +69674TIP3 H120629 9.812 6.623 15.613 -0.2195 0.5911 -0.3936 +69674TIP3 H220630 9.839 6.667 15.471 -1.3795 -0.5171 -0.9736 +69675TIP3 OH220631 4.802 8.518 16.400 0.1220 -0.2951 -0.1025 +69675TIP3 H120632 4.883 8.467 16.403 0.3225 0.0318 0.0564 +69675TIP3 H220633 4.799 8.564 16.484 0.0003 0.0463 -0.2930 +69676TIP3 OH220634 7.136 11.428 12.699 0.3721 0.0716 -0.5848 +69676TIP3 H120635 7.044 11.411 12.720 1.2500 -1.6786 2.5816 +69676TIP3 H220636 7.141 11.522 12.686 -1.4208 0.7152 2.4098 +69677TIP3 OH220637 10.537 2.213 12.878 -0.0272 -0.1139 0.6405 +69677TIP3 H120638 10.475 2.266 12.829 -0.2243 -0.3540 0.6302 +69677TIP3 H220639 10.601 2.276 12.912 -0.2895 0.1357 0.6747 +69678TIP3 OH220640 8.330 8.532 10.688 -0.4821 -0.3655 0.4248 +69678TIP3 H120641 8.312 8.584 10.609 0.3221 -1.9060 -0.8309 +69678TIP3 H220642 8.292 8.447 10.669 3.1776 -2.0582 -0.0645 +69679TIP3 OH220643 5.870 1.813 13.380 -0.1790 0.0313 -0.5518 +69679TIP3 H120644 5.824 1.809 13.464 -1.1112 -0.1566 -1.0589 +69679TIP3 H220645 5.844 1.897 13.343 -0.8453 -0.4749 -1.2469 +69680TIP3 OH220646 2.798 2.833 11.154 -0.4236 0.4706 0.2637 +69680TIP3 H120647 2.787 2.846 11.248 0.0692 1.0921 0.2399 +69680TIP3 H220648 2.710 2.841 11.118 -0.6778 -0.1864 0.7100 +69681TIP3 OH220649 6.641 3.053 11.886 0.2162 0.3891 0.1314 +69681TIP3 H120650 6.693 3.112 11.940 2.0306 0.0137 -1.1397 +69681TIP3 H220651 6.698 3.029 11.813 -1.0836 -1.5637 -0.3243 +69682TIP3 OH220652 2.715 3.181 8.893 0.2563 -0.4610 -0.6463 +69682TIP3 H120653 2.807 3.160 8.912 0.7563 0.5269 -1.8427 +69682TIP3 H220654 2.686 3.232 8.969 1.3470 0.9857 -1.1543 +69683TIP3 OH220655 1.379 8.281 15.089 -0.1642 -0.2085 -0.6730 +69683TIP3 H120656 1.371 8.210 15.152 0.9058 0.2766 0.0393 +69683TIP3 H220657 1.343 8.246 15.008 -1.0229 -1.0445 0.0527 +69684TIP3 OH220658 4.517 7.225 11.010 0.0748 0.1984 0.1371 +69684TIP3 H120659 4.456 7.296 10.992 -0.2936 -0.3900 -1.0051 +69684TIP3 H220660 4.462 7.152 11.039 0.4710 0.4221 1.5383 +69685TIP3 OH220661 6.929 1.995 14.296 0.2544 0.2109 -0.4873 +69685TIP3 H120662 6.939 2.029 14.207 -0.0449 -2.0913 -1.4510 +69685TIP3 H220663 6.959 1.905 14.291 -0.2818 -0.1272 1.6369 +69686TIP3 OH220664 1.473 1.213 13.276 0.0695 0.0940 -0.0314 +69686TIP3 H120665 1.389 1.189 13.236 -0.3597 1.3173 0.1101 +69686TIP3 H220666 1.533 1.220 13.203 0.3798 -1.9267 -0.0451 +69687TIP3 OH220667 1.441 11.703 10.962 0.2498 -0.1351 -1.0026 +69687TIP3 H120668 1.473 11.688 11.051 0.7548 2.3216 -0.6903 +69687TIP3 H220669 1.349 11.679 10.965 0.2514 -0.0321 0.2097 +69688TIP3 OH220670 3.801 0.661 11.356 0.4744 0.1666 0.9041 +69688TIP3 H120671 3.742 0.720 11.310 -1.3829 -1.5591 0.9208 +69688TIP3 H220672 3.872 0.645 11.294 0.5770 1.7198 0.5914 +69689TIP3 OH220673 9.944 4.730 8.590 -0.0879 0.1113 -0.1829 +69689TIP3 H120674 10.006 4.792 8.552 -0.6084 0.2315 -0.8652 +69689TIP3 H220675 9.858 4.765 8.565 -0.3910 -0.8194 -0.4761 +69690TIP3 OH220676 1.048 1.346 11.403 0.5013 0.3076 0.3788 +69690TIP3 H120677 1.074 1.312 11.488 -3.2476 -0.3579 1.4301 +69690TIP3 H220678 0.975 1.405 11.421 1.0956 2.0297 -2.2191 +69691TIP3 OH220679 10.140 7.163 11.244 -0.1789 -0.3244 -0.3191 +69691TIP3 H120680 10.125 7.186 11.335 -0.7045 0.4535 -0.5961 +69691TIP3 H220681 10.094 7.080 11.232 -0.7658 -0.0420 -0.0718 +69692TIP3 OH220682 6.705 10.279 9.829 0.4102 -0.5036 -0.1590 +69692TIP3 H120683 6.716 10.255 9.921 -1.3756 0.7118 0.4287 +69692TIP3 H220684 6.772 10.346 9.813 2.1799 -2.2432 -0.4335 +69693TIP3 OH220685 8.492 8.608 9.950 -0.2383 0.4747 0.4419 +69693TIP3 H120686 8.415 8.596 9.894 0.2076 -0.1923 -0.0463 +69693TIP3 H220687 8.491 8.533 10.009 -0.2708 0.7633 0.8106 +69694TIP3 OH220688 4.822 9.554 14.272 0.2045 -0.2807 -0.7837 +69694TIP3 H120689 4.738 9.509 14.287 0.3879 -0.7008 -0.9941 +69694TIP3 H220690 4.830 9.614 14.346 -0.9753 0.8363 -1.5192 +69695TIP3 OH220691 3.927 2.983 14.630 -0.4742 -0.0632 0.2248 +69695TIP3 H120692 3.954 3.052 14.571 -2.5202 0.2410 -0.3938 +69695TIP3 H220693 3.964 2.903 14.592 0.7286 0.4764 0.2041 +69696TIP3 OH220694 11.390 4.963 12.024 0.0123 -0.2754 0.0538 +69696TIP3 H120695 11.475 4.938 12.060 -0.5839 -1.5183 0.6532 +69696TIP3 H220696 11.329 4.954 12.098 -0.7000 0.2535 -0.4584 +69697TIP3 OH220697 0.772 11.281 12.085 0.2232 -0.2278 -0.1190 +69697TIP3 H120698 0.732 11.264 12.000 -1.0830 -1.3430 0.6599 +69697TIP3 H220699 0.700 11.312 12.140 0.2770 -2.4834 1.3948 +69698TIP3 OH220700 7.566 0.654 10.696 -0.7060 0.1579 0.0022 +69698TIP3 H120701 7.623 0.648 10.620 -2.0007 -1.2236 -0.9278 +69698TIP3 H220702 7.477 0.648 10.660 -1.3770 0.1390 1.5574 +69699TIP3 OH220703 0.250 6.532 9.995 -0.2531 0.7779 0.0709 +69699TIP3 H120704 0.299 6.472 10.050 1.1655 0.4284 -1.4745 +69699TIP3 H220705 0.190 6.576 10.054 1.1907 0.4345 1.8768 +69700TIP3 OH220706 4.288 0.102 8.596 0.2059 0.6756 -0.1549 +69700TIP3 H120707 4.283 0.060 8.682 -0.6724 2.2528 0.5957 +69700TIP3 H220708 4.348 0.046 8.546 0.3237 -0.5640 1.2945 +69701TIP3 OH220709 1.481 8.373 8.663 -0.5563 0.2779 -0.6578 +69701TIP3 H120710 1.509 8.408 8.579 0.3627 1.2073 -0.0067 +69701TIP3 H220711 1.392 8.406 8.675 -1.8147 -2.1801 -2.4696 +69702TIP3 OH220712 3.788 10.443 10.759 -0.0134 0.4027 -0.0723 +69702TIP3 H120713 3.758 10.487 10.839 -0.0648 0.6155 -0.2059 +69702TIP3 H220714 3.710 10.400 10.725 0.1073 -0.0514 0.2240 +69703TIP3 OH220715 7.575 3.147 7.873 -0.1256 0.3032 -0.4174 +69703TIP3 H120716 7.623 3.148 7.790 3.0342 3.8939 1.1372 +69703TIP3 H220717 7.620 3.082 7.926 -0.3067 0.0399 -0.5830 +69704TIP3 OH220718 0.375 3.239 10.274 0.8812 -0.2381 0.1088 +69704TIP3 H120719 0.321 3.215 10.199 2.7709 -0.1490 -1.3377 +69704TIP3 H220720 0.311 3.258 10.343 -0.8727 -1.9194 -0.9368 +69705TIP3 OH220721 7.175 4.088 12.287 -0.1628 -0.0076 -0.0370 +69705TIP3 H120722 7.164 4.115 12.378 -0.0233 1.1082 -0.3392 +69705TIP3 H220723 7.226 4.007 12.293 0.2818 0.3149 0.8534 +69706TIP3 OH220724 5.794 10.125 14.019 -0.3456 0.1020 -0.2523 +69706TIP3 H120725 5.871 10.097 13.970 0.4018 -2.6058 2.1746 +69706TIP3 H220726 5.829 10.171 14.096 -1.1350 -0.6930 0.6110 +69707TIP3 OH220727 9.834 4.817 13.276 0.0584 -0.0235 0.0625 +69707TIP3 H120728 9.811 4.779 13.191 -0.2597 0.5933 -0.1320 +69707TIP3 H220729 9.924 4.788 13.292 1.1217 1.9635 -1.7127 +69708TIP3 OH220730 7.933 10.332 9.359 -0.0319 -0.4384 -0.0300 +69708TIP3 H120731 7.850 10.290 9.382 -0.2924 -0.3295 -0.7517 +69708TIP3 H220732 7.998 10.291 9.417 -0.5178 -0.8152 0.2524 +69709TIP3 OH220733 2.342 4.383 7.788 0.1417 0.0979 0.3885 +69709TIP3 H120734 2.366 4.321 7.718 -1.2797 -0.8344 0.6895 +69709TIP3 H220735 2.349 4.332 7.869 -0.9079 0.3514 0.6528 +69710TIP3 OH220736 10.357 9.135 10.018 -0.2891 0.0025 -0.4054 +69710TIP3 H120737 10.404 9.061 9.979 1.2664 0.1432 1.1109 +69710TIP3 H220738 10.366 9.206 9.954 -1.3353 -0.9095 -1.6280 +69711TIP3 OH220739 2.805 2.771 9.094 -0.0265 -0.2065 0.1007 +69711TIP3 H120740 2.833 2.859 9.119 -0.3488 0.3926 -1.5273 +69711TIP3 H220741 2.710 2.772 9.102 0.0646 -1.0063 1.8014 +69712TIP3 OH220742 5.600 5.823 8.877 -0.4338 -0.0693 0.5582 +69712TIP3 H120743 5.582 5.734 8.908 -2.3834 0.2642 0.4989 +69712TIP3 H220744 5.571 5.879 8.949 -0.7062 0.5660 -0.0465 +69713TIP3 OH220745 7.046 2.977 14.501 -0.1491 -0.7975 -0.3680 +69713TIP3 H120746 7.062 2.963 14.408 0.5808 -1.6859 -0.1175 +69713TIP3 H220747 6.992 2.903 14.528 0.6625 -1.2080 0.1769 +69714TIP3 OH220748 0.825 7.011 9.344 -0.1848 0.0239 -0.1690 +69714TIP3 H120749 0.823 7.050 9.257 -0.9129 0.7606 0.1771 +69714TIP3 H220750 0.904 7.047 9.385 0.1497 -0.3119 -0.5114 +69715TIP3 OH220751 3.260 5.579 13.245 0.1267 0.6098 0.5107 +69715TIP3 H120752 3.191 5.598 13.182 0.1644 -0.8327 -0.0071 +69715TIP3 H220753 3.297 5.664 13.268 0.2053 1.1694 -1.5299 +69716TIP3 OH220754 8.621 2.288 14.553 -0.0586 0.3511 0.6974 +69716TIP3 H120755 8.526 2.289 14.556 -0.0915 -1.2899 3.0487 +69716TIP3 H220756 8.647 2.374 14.588 -0.5468 1.8721 -2.3269 +69717TIP3 OH220757 9.579 7.416 16.038 -0.5243 -0.5309 -0.5877 +69717TIP3 H120758 9.492 7.456 16.026 -0.6560 -0.7569 -0.3854 +69717TIP3 H220759 9.611 7.454 16.120 -0.1718 0.0165 -0.9719 +69718TIP3 OH220760 7.577 1.458 14.702 0.2588 -0.1274 0.4616 +69718TIP3 H120761 7.625 1.376 14.712 -3.9750 -3.0468 -0.7050 +69718TIP3 H220762 7.571 1.471 14.607 0.7514 1.5556 0.6226 +69719TIP3 OH220763 4.631 1.865 9.419 0.1110 0.0658 -0.5733 +69719TIP3 H120764 4.632 1.837 9.511 0.4579 -1.1634 -0.9231 +69719TIP3 H220765 4.584 1.795 9.373 0.1590 0.5399 -1.3727 +69720TIP3 OH220766 7.492 4.033 13.314 -0.1962 0.0897 -0.2716 +69720TIP3 H120767 7.516 3.969 13.382 -0.4680 -0.2192 -0.4644 +69720TIP3 H220768 7.576 4.072 13.289 -0.0301 -0.1598 -0.1222 +69721TIP3 OH220769 7.621 6.819 10.531 0.1393 -0.1297 0.2381 +69721TIP3 H120770 7.569 6.739 10.524 -0.0151 0.1003 -1.8491 +69721TIP3 H220771 7.711 6.789 10.519 0.4214 -0.3288 2.3953 +69722TIP3 OH220772 11.441 2.560 10.099 0.0093 0.0118 0.3885 +69722TIP3 H120773 11.495 2.639 10.102 -1.7978 1.4148 -1.1998 +69722TIP3 H220774 11.501 2.491 10.070 1.1378 1.3409 -0.5867 +69723TIP3 OH220775 9.288 4.911 10.180 0.3173 0.0427 0.1772 +69723TIP3 H120776 9.304 5.001 10.209 -0.3654 0.2453 -0.0522 +69723TIP3 H220777 9.216 4.918 10.117 0.4365 -0.6336 -0.0472 +69724TIP3 OH220778 6.017 3.763 8.308 -0.0606 0.0450 -0.2220 +69724TIP3 H120779 5.962 3.693 8.343 -1.5265 -0.4497 -3.2056 +69724TIP3 H220780 5.956 3.834 8.287 0.3324 -0.4506 -3.4721 +69725TIP3 OH220781 8.742 3.763 9.172 -0.5217 -0.1238 0.0816 +69725TIP3 H120782 8.786 3.752 9.088 1.1214 0.4375 0.8298 +69725TIP3 H220783 8.688 3.842 9.161 -0.9402 -0.4981 -0.6649 +69726TIP3 OH220784 5.715 2.028 14.676 -0.0786 -0.1743 0.0523 +69726TIP3 H120785 5.699 2.042 14.769 -1.6898 0.7396 -0.3264 +69726TIP3 H220786 5.628 2.020 14.637 0.5432 0.0165 -1.4568 +69727TIP3 OH220787 2.837 3.674 9.621 -0.6662 -0.3093 0.5686 +69727TIP3 H120788 2.760 3.618 9.613 -1.0805 0.2460 0.5981 +69727TIP3 H220789 2.814 3.738 9.688 -0.4754 0.3278 0.0416 +69728TIP3 OH220790 6.291 4.782 9.916 -0.2571 0.1681 0.3334 +69728TIP3 H120791 6.350 4.857 9.909 2.4613 -1.9624 -1.1293 +69728TIP3 H220792 6.257 4.770 9.827 0.9451 -1.4751 0.0478 +69729TIP3 OH220793 3.594 6.242 5.100 0.3286 -0.7089 0.3375 +69729TIP3 H120794 3.596 6.148 5.115 2.0760 -1.0547 -1.6473 +69729TIP3 H220795 3.601 6.281 5.187 0.4208 -2.3973 1.1115 +69730TIP3 OH220796 7.388 2.678 11.271 -0.2296 -1.0080 -0.4751 +69730TIP3 H120797 7.472 2.678 11.317 0.7872 -0.1321 -2.2065 +69730TIP3 H220798 7.366 2.586 11.260 0.0210 -1.2358 0.8319 +69731TIP3 OH220799 0.130 0.210 9.435 0.0074 -0.2122 0.0034 +69731TIP3 H120800 0.158 0.167 9.355 0.0072 -0.1895 -0.0092 +69731TIP3 H220801 0.067 0.149 9.474 0.8622 -0.7561 0.5757 +69732TIP3 OH220802 8.455 10.932 14.881 -0.0455 -0.0439 -0.0339 +69732TIP3 H120803 8.474 10.938 14.974 0.7115 -0.3552 -0.1588 +69732TIP3 H220804 8.363 10.956 14.873 0.1226 0.8778 0.6841 +69733TIP3 OH220805 4.206 1.561 9.374 0.1685 -0.4006 0.1757 +69733TIP3 H120806 4.194 1.627 9.305 -0.1613 -0.1485 0.4752 +69733TIP3 H220807 4.181 1.606 9.454 1.5409 -0.3638 0.6078 +69734TIP3 OH220808 11.173 6.607 12.528 0.3966 0.2276 -0.3452 +69734TIP3 H120809 11.227 6.587 12.451 1.4273 -0.1857 0.4651 +69734TIP3 H220810 11.085 6.578 12.503 0.4380 1.2209 -1.8216 +69735TIP3 OH220811 11.211 5.359 8.234 0.0558 0.1937 -0.1086 +69735TIP3 H120812 11.232 5.398 8.319 -1.3038 -0.5670 0.6106 +69735TIP3 H220813 11.188 5.269 8.254 0.3481 -0.1887 -1.3825 +69736TIP3 OH220814 7.654 3.035 15.377 -0.3013 0.0278 -0.5680 +69736TIP3 H120815 7.654 3.085 15.459 -1.2239 0.2428 -0.6881 +69736TIP3 H220816 7.573 3.062 15.333 0.5722 0.5234 -1.9242 +69737TIP3 OH220817 1.809 3.631 13.362 -0.0188 0.1951 0.4306 +69737TIP3 H120818 1.748 3.558 13.356 -1.0372 1.0522 0.0225 +69737TIP3 H220819 1.801 3.677 13.278 2.3943 -0.5702 -0.2841 +69738TIP3 OH220820 1.234 11.170 14.244 -0.5944 0.7260 -0.0965 +69738TIP3 H120821 1.267 11.249 14.202 0.6054 0.7143 0.7481 +69738TIP3 H220822 1.296 11.154 14.315 -0.7023 -1.0679 -0.3629 +69739TIP3 OH220823 7.906 7.958 13.847 0.1923 -0.4106 -0.1473 +69739TIP3 H120824 7.931 7.878 13.800 0.1260 -0.8167 0.4864 +69739TIP3 H220825 7.883 8.020 13.779 -1.7544 -1.5901 -0.6562 +69740TIP3 OH220826 6.039 3.701 12.673 0.2387 0.3114 0.1317 +69740TIP3 H120827 5.978 3.647 12.724 -1.4709 0.8191 -1.2556 +69740TIP3 H220828 6.111 3.643 12.651 0.1286 -0.4118 1.5748 +69741TIP3 OH220829 5.695 5.439 14.796 -0.3712 0.0666 -0.5821 +69741TIP3 H120830 5.722 5.348 14.792 -0.1395 0.0461 0.8893 +69741TIP3 H220831 5.699 5.470 14.705 0.9727 -0.9655 -0.8954 +69742TIP3 OH220832 11.448 2.051 8.989 0.2904 0.2767 -0.0528 +69742TIP3 H120833 11.410 2.061 8.902 0.5177 -0.5752 -0.2600 +69742TIP3 H220834 11.388 2.097 9.047 -1.3888 -1.5275 -0.2871 +69743TIP3 OH220835 4.901 8.565 11.475 -0.4563 0.2900 -0.0459 +69743TIP3 H120836 4.806 8.556 11.464 -0.5676 0.7162 0.5263 +69743TIP3 H220837 4.915 8.659 11.482 -0.1431 0.1670 1.1892 +69744TIP3 OH220838 5.230 11.414 12.372 0.0543 -0.1465 -0.0755 +69744TIP3 H120839 5.208 11.321 12.361 -0.9516 -0.2451 2.1994 +69744TIP3 H220840 5.323 11.413 12.397 -0.4374 -0.7897 1.9611 +69745TIP3 OH220841 8.606 3.200 7.752 -0.1425 -0.7130 -0.7248 +69745TIP3 H120842 8.540 3.250 7.798 0.7045 -1.2170 1.1302 +69745TIP3 H220843 8.675 3.263 7.731 -0.5941 -0.4548 -1.4849 +69746TIP3 OH220844 0.918 4.176 11.024 0.1576 -0.1517 0.3903 +69746TIP3 H120845 0.844 4.236 11.029 0.6986 0.5268 0.3423 +69746TIP3 H220846 0.919 4.147 10.933 -0.6289 -0.9260 0.6072 +69747TIP3 OH220847 4.211 3.386 14.588 -0.3278 0.2670 -0.2676 +69747TIP3 H120848 4.189 3.390 14.681 2.2416 0.1864 0.4102 +69747TIP3 H220849 4.268 3.462 14.574 -0.2449 -0.0324 -1.6638 +69748TIP3 OH220850 3.211 10.535 16.751 0.0454 -0.1468 -0.2350 +69748TIP3 H120851 3.204 10.626 16.723 -1.8873 0.5116 2.0221 +69748TIP3 H220852 3.128 10.495 16.725 0.7524 -1.2109 -0.9401 +69749TIP3 OH220853 2.435 4.458 12.817 0.2052 0.2517 -0.3114 +69749TIP3 H120854 2.345 4.483 12.841 0.0850 -0.8561 0.4411 +69749TIP3 H220855 2.487 4.481 12.894 0.4441 0.1957 -0.4585 +69750TIP3 OH220856 11.352 9.488 10.329 -0.8870 -0.1095 0.1225 +69750TIP3 H120857 11.382 9.550 10.263 1.7905 -1.3310 0.0194 +69750TIP3 H220858 11.345 9.540 10.409 -0.9673 0.7594 -0.4373 +69751TIP3 OH220859 2.806 4.126 10.356 0.5042 0.6014 0.0494 +69751TIP3 H120860 2.820 4.130 10.450 -0.1341 0.3570 0.1633 +69751TIP3 H220861 2.804 4.218 10.328 1.1904 0.6643 0.1893 +69752TIP3 OH220862 9.756 1.797 8.192 0.4444 0.1954 -0.5102 +69752TIP3 H120863 9.744 1.871 8.133 0.4347 -1.9451 -3.3646 +69752TIP3 H220864 9.674 1.748 8.187 1.1393 -1.0435 -0.2137 +69753TIP3 OH220865 0.314 4.763 13.623 0.0631 -0.1809 0.1719 +69753TIP3 H120866 0.317 4.668 13.617 0.3343 -0.0965 -1.5337 +69753TIP3 H220867 0.220 4.784 13.626 -0.0619 -0.4391 -1.3706 +69754TIP3 OH220868 0.920 8.447 12.414 0.4617 -0.0711 -0.2467 +69754TIP3 H120869 0.996 8.505 12.422 0.3998 0.0278 -0.3660 +69754TIP3 H220870 0.924 8.390 12.491 -0.7484 1.5790 1.1165 +69755TIP3 OH220871 5.416 5.136 14.794 0.1244 -0.3098 -0.0417 +69755TIP3 H120872 5.416 5.090 14.710 -0.3387 -1.3506 0.4978 +69755TIP3 H220873 5.495 5.103 14.838 2.1254 2.5280 -1.2110 +69756TIP3 OH220874 3.988 1.169 15.025 0.0272 -0.5199 0.1989 +69756TIP3 H120875 4.027 1.178 15.112 1.3787 -0.9897 -0.3252 +69756TIP3 H220876 4.008 1.079 14.999 -0.8905 -0.5741 -0.3623 +69757TIP3 OH220877 8.680 9.765 10.783 0.0773 0.3632 0.5091 +69757TIP3 H120878 8.682 9.762 10.879 -0.0680 1.1323 0.5472 +69757TIP3 H220879 8.608 9.825 10.763 0.0954 0.1900 -0.0825 +69758TIP3 OH220880 1.326 11.537 11.730 0.3201 0.0015 0.8120 +69758TIP3 H120881 1.407 11.585 11.743 1.2155 -1.5701 1.2617 +69758TIP3 H220882 1.348 11.445 11.749 -0.9599 -0.8418 -1.3725 +69759TIP3 OH220883 8.380 0.111 11.228 -0.0921 0.3316 -0.3412 +69759TIP3 H120884 8.301 0.125 11.280 -0.6130 1.2882 -1.3293 +69759TIP3 H220885 8.349 0.116 11.137 0.8623 -0.8068 -0.7460 +69760TIP3 OH220886 8.132 1.813 11.687 0.3892 -0.0607 -0.3386 +69760TIP3 H120887 8.115 1.814 11.593 2.2743 -0.0817 -0.7189 +69760TIP3 H220888 8.228 1.812 11.694 0.3001 0.7357 1.5830 +69761TIP3 OH220889 2.662 8.927 12.489 -0.0144 -0.7680 -0.0527 +69761TIP3 H120890 2.751 8.895 12.476 0.6982 1.1570 -0.2409 +69761TIP3 H220891 2.641 8.904 12.580 1.1498 -0.2078 0.3769 +69762TIP3 OH220892 6.883 8.235 9.003 -0.4511 -0.2999 0.2020 +69762TIP3 H120893 6.882 8.276 9.090 -0.4960 -0.9947 0.5367 +69762TIP3 H220894 6.831 8.294 8.948 2.4420 2.0360 -0.2509 +69763TIP3 OH220895 6.288 3.974 11.616 -0.2245 0.1746 -0.4467 +69763TIP3 H120896 6.350 3.902 11.609 -0.1014 -0.1234 2.6014 +69763TIP3 H220897 6.222 3.954 11.549 0.6946 -1.8312 -0.8443 +69764TIP3 OH220898 6.912 9.965 9.857 -0.1014 0.1030 -0.3743 +69764TIP3 H120899 6.894 9.908 9.933 0.8333 1.8714 1.2588 +69764TIP3 H220900 6.830 9.966 9.808 -0.9004 -0.6967 0.8957 +69765TIP3 OH220901 3.138 6.338 13.209 -0.1749 0.5058 -0.5796 +69765TIP3 H120902 3.058 6.312 13.162 -1.8282 -0.4111 2.4361 +69765TIP3 H220903 3.124 6.431 13.230 -0.0715 0.5532 -0.7190 +69766TIP3 OH220904 7.957 5.986 12.105 0.2143 -0.5899 -0.5194 +69766TIP3 H120905 7.936 5.893 12.106 -0.4889 -0.4520 1.5380 +69766TIP3 H220906 7.922 6.020 12.188 -0.5423 1.7337 -1.7023 +69767TIP3 OH220907 3.632 3.380 14.218 0.4720 0.1729 -0.4607 +69767TIP3 H120908 3.676 3.385 14.133 -1.5869 1.0197 -1.5638 +69767TIP3 H220909 3.539 3.390 14.197 -0.3291 -1.7405 1.6864 +69768TIP3 OH220910 10.575 0.896 9.027 0.1157 0.1992 -0.7939 +69768TIP3 H120911 10.567 0.990 9.012 -0.4523 0.6981 2.0579 +69768TIP3 H220912 10.587 0.888 9.122 0.4457 -2.6041 -0.9913 +69769TIP3 OH220913 9.922 3.522 15.418 -0.2348 0.2671 0.2880 +69769TIP3 H120914 10.017 3.529 15.417 -0.1525 -0.3620 1.8195 +69769TIP3 H220915 9.901 3.469 15.341 0.5511 1.1929 -0.5954 +69770TIP3 OH220916 1.888 9.049 8.661 0.4255 -0.1638 0.7297 +69770TIP3 H120917 1.921 9.048 8.571 2.9918 -0.7582 1.5962 +69770TIP3 H220918 1.950 8.995 8.710 -1.0685 -0.0963 2.8205 +69771TIP3 OH220919 7.047 6.233 13.889 0.1271 0.3183 0.1912 +69771TIP3 H120920 6.987 6.237 13.815 -0.0005 1.7804 0.3443 +69771TIP3 H220921 7.129 6.271 13.856 0.5137 -0.3234 0.3998 +69772TIP3 OH220922 8.872 1.369 9.578 -0.2795 0.0758 -0.5839 +69772TIP3 H120923 8.779 1.349 9.577 -0.3418 0.2376 0.6479 +69772TIP3 H220924 8.892 1.389 9.669 1.1326 -0.8020 -0.6602 +69773TIP3 OH220925 3.756 3.806 11.263 -0.1795 -0.3593 -0.5017 +69773TIP3 H120926 3.764 3.882 11.321 -1.8822 0.6611 -1.5369 +69773TIP3 H220927 3.836 3.756 11.279 0.6537 1.2625 0.7376 +69774TIP3 OH220928 7.784 11.077 15.461 0.1462 0.2678 -0.1794 +69774TIP3 H120929 7.860 11.115 15.505 -0.3938 1.0144 0.1356 +69774TIP3 H220930 7.725 11.151 15.447 -0.5120 -0.2956 -0.4524 +69775TIP3 OH220931 11.330 9.965 12.697 -0.1772 0.7623 -0.5847 +69775TIP3 H120932 11.401 10.003 12.644 -0.0296 0.4139 -0.6384 +69775TIP3 H220933 11.272 9.924 12.633 -0.9447 1.8651 -0.6323 +69776TIP3 OH220934 1.996 8.147 13.295 0.3285 0.6526 -0.2229 +69776TIP3 H120935 1.904 8.155 13.270 0.5182 -0.3429 -1.3335 +69776TIP3 H220936 2.043 8.149 13.211 1.2238 0.0384 0.2572 +69777TIP3 OH220937 5.473 7.583 15.174 -0.3917 -0.3609 -0.0502 +69777TIP3 H120938 5.384 7.556 15.156 -0.7751 0.3804 0.6634 +69777TIP3 H220939 5.523 7.554 15.097 -0.7590 -2.9087 0.5924 +69778TIP3 OH220940 11.158 9.985 11.095 -0.4110 -0.3145 -0.7389 +69778TIP3 H120941 11.089 9.941 11.045 -0.9124 0.2696 -0.5773 +69778TIP3 H220942 11.139 10.078 11.085 -0.7605 -0.1832 0.8543 +69779TIP3 OH220943 11.445 6.558 10.381 0.3701 -0.3667 -0.4614 +69779TIP3 H120944 11.499 6.527 10.307 -0.5962 0.9995 -1.8062 +69779TIP3 H220945 11.473 6.648 10.394 0.3493 -0.5169 0.7121 +69780TIP3 OH220946 7.590 1.626 12.239 0.8896 0.2562 -0.1330 +69780TIP3 H120947 7.627 1.564 12.302 3.0623 1.9753 0.4354 +69780TIP3 H220948 7.590 1.579 12.156 -0.0093 -1.3388 0.7147 +69781TIP3 OH220949 1.724 10.262 8.363 0.6498 0.2441 0.1243 +69781TIP3 H120950 1.633 10.260 8.392 0.0521 -2.3699 -1.5208 +69781TIP3 H220951 1.734 10.347 8.321 -1.5957 -0.0359 -1.1425 +69782TIP3 OH220952 8.825 8.946 14.996 0.3841 -0.5793 0.5798 +69782TIP3 H120953 8.919 8.938 14.979 0.3742 0.1296 0.1436 +69782TIP3 H220954 8.805 8.875 15.057 1.0178 -1.3015 -0.0528 +69783TIP3 OH220955 9.194 9.181 10.204 0.2968 0.4966 0.3110 +69783TIP3 H120956 9.228 9.259 10.248 -0.6150 -0.4462 2.8717 +69783TIP3 H220957 9.192 9.205 10.112 2.1275 2.6964 0.7452 +69784TIP3 OH220958 1.032 3.644 11.781 -0.4851 -0.5003 0.0454 +69784TIP3 H120959 0.974 3.580 11.820 0.8387 -2.4774 -1.0367 +69784TIP3 H220960 1.064 3.696 11.855 -0.7814 -1.8035 1.1333 +69785TIP3 OH220961 2.111 11.176 10.520 0.3939 0.2213 -0.2833 +69785TIP3 H120962 2.202 11.174 10.549 0.5770 0.4276 -0.8227 +69785TIP3 H220963 2.063 11.131 10.589 0.9656 -0.3088 -0.2165 +69786TIP3 OH220964 0.917 1.298 14.346 0.0137 0.2502 0.4551 +69786TIP3 H120965 0.900 1.387 14.313 -0.6077 -0.0493 -0.0627 +69786TIP3 H220966 0.830 1.257 14.350 0.1777 -0.0113 1.6612 +69787TIP3 OH220967 8.914 8.269 10.100 0.7116 -0.1409 -0.3781 +69787TIP3 H120968 8.835 8.320 10.121 0.4098 -0.6896 -0.1547 +69787TIP3 H220969 8.954 8.316 10.027 -1.2146 -1.2046 -2.2663 +69788TIP3 OH220970 0.359 5.324 13.721 0.4748 0.6155 -0.3679 +69788TIP3 H120971 0.293 5.296 13.784 2.0192 2.3898 2.2650 +69788TIP3 H220972 0.394 5.406 13.758 2.7852 0.7647 -2.6111 +69789TIP3 OH220973 9.470 11.128 16.203 0.1161 -0.7621 -0.1727 +69789TIP3 H120974 9.523 11.201 16.171 1.0741 -0.0411 2.7750 +69789TIP3 H220975 9.422 11.098 16.126 3.1839 -0.0757 -2.5774 +69790TIP3 OH220976 7.635 1.079 13.956 0.3524 -0.3195 -0.2408 +69790TIP3 H120977 7.575 1.068 13.882 -1.9249 3.1878 0.8744 +69790TIP3 H220978 7.690 1.154 13.931 -0.5728 1.0411 1.5757 +69791TIP3 OH220979 5.182 5.258 14.867 -0.1305 -0.1498 -0.0864 +69791TIP3 H120980 5.153 5.236 14.956 -1.8974 1.0010 -0.3390 +69791TIP3 H220981 5.256 5.199 14.852 -0.6075 -1.2960 1.6506 +69792TIP3 OH220982 9.913 8.660 10.040 -0.5183 0.2601 -0.3403 +69792TIP3 H120983 9.902 8.743 9.995 1.4996 -0.1490 -1.7442 +69792TIP3 H220984 9.974 8.610 9.985 -1.1020 -1.8752 0.8079 +69793TIP3 OH220985 9.397 10.482 8.840 -0.1505 -0.2832 0.3994 +69793TIP3 H120986 9.342 10.498 8.763 1.7758 -0.0929 -1.0152 +69793TIP3 H220987 9.457 10.557 8.842 -0.6774 0.1528 2.6281 +69794TIP3 OH220988 6.348 10.346 13.828 -0.5796 -0.0855 0.6122 +69794TIP3 H120989 6.269 10.392 13.855 -0.3948 0.8224 -0.3656 +69794TIP3 H220990 6.406 10.414 13.793 -0.9317 -1.1907 -2.4282 +69795TIP3 OH220991 6.506 10.533 10.379 -0.1230 -0.7419 0.1454 +69795TIP3 H120992 6.430 10.573 10.337 -0.2931 0.0269 1.1542 +69795TIP3 H220993 6.576 10.541 10.315 -0.1129 1.3306 0.3509 +69796TIP3 OH220994 7.926 9.043 8.181 -0.2591 -0.2949 -0.7639 +69796TIP3 H120995 7.987 9.103 8.138 -0.9268 -0.5315 -2.1147 +69796TIP3 H220996 7.888 8.993 8.109 -0.9128 -1.2109 0.1942 +69797TIP3 OH220997 0.828 11.475 8.177 0.0108 -0.1782 -0.7468 +69797TIP3 H120998 0.848 11.442 8.265 -0.9935 -0.7660 -0.7222 +69797TIP3 H220999 0.901 11.534 8.157 -0.8697 1.7899 1.4236 +69798TIP3 OH221000 1.634 10.875 10.883 -0.4593 0.5079 0.5579 +69798TIP3 H121001 1.679 10.832 10.810 -0.2474 0.0623 0.9447 +69798TIP3 H221002 1.633 10.809 10.952 -3.1776 -0.1240 0.0333 +69799TIP3 OH221003 3.995 7.408 12.873 -0.4176 -0.1964 0.1725 +69799TIP3 H121004 4.015 7.402 12.967 -0.4676 -0.1401 0.1871 +69799TIP3 H221005 3.967 7.499 12.861 -0.8671 -0.3341 0.1915 +69800TIP3 OH221006 2.067 3.302 9.952 0.3648 0.0587 0.3978 +69800TIP3 H121007 2.160 3.318 9.940 -0.1887 2.3471 -1.8427 +69800TIP3 H221008 2.037 3.264 9.869 -0.7223 -0.5149 1.0225 +69801TIP3 OH221009 4.416 8.957 13.892 -0.4482 -0.0213 0.2964 +69801TIP3 H121010 4.362 8.930 13.966 -0.6993 -0.0628 0.0979 +69801TIP3 H221011 4.356 8.999 13.831 -0.1765 0.3588 0.2860 +69802TIP3 OH221012 3.353 2.254 8.503 0.2238 0.0071 -0.1072 +69802TIP3 H121013 3.336 2.171 8.548 -1.8835 0.7108 0.5036 +69802TIP3 H221014 3.439 2.242 8.462 0.0263 -2.4128 0.0597 +69803TIP3 OH221015 10.826 8.339 15.443 0.1277 0.5925 -0.1357 +69803TIP3 H121016 10.751 8.389 15.413 -0.3218 -0.1895 -0.3339 +69803TIP3 H221017 10.813 8.331 15.538 1.7925 3.4720 0.4881 +69804TIP3 OH221018 7.269 10.812 11.855 0.2014 0.0950 -0.3728 +69804TIP3 H121019 7.202 10.745 11.838 0.0630 0.4568 -1.3010 +69804TIP3 H221020 7.231 10.866 11.925 -0.1365 -0.1749 -0.3442 +69805TIP3 OH221021 1.399 9.915 14.808 -0.2431 -0.1332 0.1675 +69805TIP3 H121022 1.482 9.922 14.761 -1.0463 2.0800 -1.0608 +69805TIP3 H221023 1.332 9.909 14.740 -1.1296 -2.3150 1.1307 +69806TIP3 OH221024 8.648 10.049 14.492 0.0297 0.3245 0.2901 +69806TIP3 H121025 8.643 9.954 14.481 1.2056 0.3591 -0.7895 +69806TIP3 H221026 8.740 10.066 14.510 0.1900 1.3863 -1.2756 +69807TIP3 OH221027 4.888 3.854 14.884 -0.1957 0.0177 0.3179 +69807TIP3 H121028 4.795 3.873 14.887 -0.2656 -0.0722 -0.7799 +69807TIP3 H221029 4.903 3.795 14.958 -1.1455 -0.4977 0.1185 +69808TIP3 OH221030 3.044 5.578 8.844 -0.3666 -0.3656 -0.5184 +69808TIP3 H121031 2.956 5.540 8.853 -1.4524 2.2551 1.2505 +69808TIP3 H221032 3.100 5.517 8.892 -1.7785 -0.5498 1.0269 +69809TIP3 OH221033 9.437 7.193 8.187 0.0931 0.3662 -0.3658 +69809TIP3 H121034 9.471 7.220 8.272 0.9625 -2.4947 0.2856 +69809TIP3 H221035 9.342 7.201 8.195 0.1127 -0.6066 1.1887 +69810TIP3 OH221036 5.302 10.630 16.155 -0.0979 -0.2274 -0.1881 +69810TIP3 H121037 5.280 10.717 16.188 4.1320 1.0882 -0.2865 +69810TIP3 H221038 5.298 10.573 16.231 0.6617 0.8684 0.6991 +69811TIP3 OH221039 2.858 3.889 14.591 0.4942 -0.0441 -0.1867 +69811TIP3 H121040 2.766 3.886 14.564 0.2346 0.6041 0.5785 +69811TIP3 H221041 2.865 3.969 14.645 1.5087 -0.0661 -0.2609 +69812TIP3 OH221042 2.316 2.891 8.783 0.2097 0.1714 -0.6720 +69812TIP3 H121043 2.350 2.973 8.819 1.0734 0.1612 -1.4168 +69812TIP3 H221044 2.226 2.886 8.815 -0.1473 1.8380 -1.3240 +69813TIP3 OH221045 10.202 2.128 7.997 0.7873 0.2545 -0.2510 +69813TIP3 H121046 10.109 2.138 8.018 0.8330 -1.1777 0.8437 +69813TIP3 H221047 10.204 2.116 7.902 0.1809 3.1409 -0.7223 +69814TIP3 OH221048 6.852 2.596 8.812 -0.3268 -0.0738 -0.5554 +69814TIP3 H121049 6.829 2.662 8.747 -0.8621 0.1190 -0.1785 +69814TIP3 H221050 6.778 2.595 8.872 -0.2412 -0.8910 -0.4555 +69815TIP3 OH221051 9.956 9.348 11.676 -0.3271 0.2302 -0.2931 +69815TIP3 H121052 9.860 9.352 11.671 -0.3521 -0.8327 -1.1889 +69815TIP3 H221053 9.986 9.430 11.638 -0.8761 -0.0491 -1.3788 +69816TIP3 OH221054 0.714 7.645 13.441 -0.0359 -0.0458 0.0643 +69816TIP3 H121055 0.698 7.551 13.451 -0.3270 -0.1556 -1.2746 +69816TIP3 H221056 0.809 7.652 13.432 0.0487 -0.1370 0.8569 +69817TIP3 OH221057 4.010 0.079 8.929 -0.3375 -0.3361 -0.1001 +69817TIP3 H121058 4.102 0.102 8.931 -0.2133 -0.8155 -0.0701 +69817TIP3 H221059 3.973 0.126 8.855 -0.5301 1.5424 1.1278 +69818TIP3 OH221060 5.045 1.279 12.525 0.3047 0.0340 -0.4609 +69818TIP3 H121061 5.018 1.350 12.584 -1.2119 1.8175 -3.1038 +69818TIP3 H221062 5.118 1.315 12.475 0.8146 -1.0164 -0.5140 +69819TIP3 OH221063 2.460 10.984 11.868 0.5480 -0.0262 -0.0202 +69819TIP3 H121064 2.390 10.919 11.875 0.7429 -0.2995 -0.5381 +69819TIP3 H221065 2.420 11.057 11.822 0.8069 -0.4953 -1.0124 +69820TIP3 OH221066 10.372 10.862 15.471 0.2341 0.2309 0.2192 +69820TIP3 H121067 10.463 10.833 15.460 0.3567 0.5906 0.2979 +69820TIP3 H221068 10.322 10.806 15.412 0.6101 0.5952 -0.4467 +69821TIP3 OH221069 10.523 9.235 12.493 0.2089 0.2130 -0.2583 +69821TIP3 H121070 10.579 9.190 12.430 -0.7178 0.5276 -1.3474 +69821TIP3 H221071 10.463 9.286 12.439 -1.0524 -0.0239 0.8666 +69822TIP3 OH221072 6.342 10.296 14.400 0.0485 -0.1632 0.0145 +69822TIP3 H121073 6.291 10.292 14.481 -0.1525 -1.6728 -0.1662 +69822TIP3 H221074 6.277 10.287 14.331 0.2584 0.7980 -0.3195 +69823TIP3 OH221075 4.272 5.136 11.545 0.0051 -0.5065 -0.1741 +69823TIP3 H121076 4.280 5.181 11.461 -0.1023 0.9843 0.5826 +69823TIP3 H221077 4.302 5.199 11.610 -1.1966 -1.1210 1.0478 +69824TIP3 OH221078 4.015 2.348 15.639 0.0547 -0.7058 0.4648 +69824TIP3 H121079 4.036 2.259 15.668 1.4472 -0.4091 0.4386 +69824TIP3 H221080 4.051 2.404 15.707 0.6032 -0.1132 -0.2970 +69825TIP3 OH221081 2.661 4.395 9.050 -0.2976 0.7862 -0.2161 +69825TIP3 H121082 2.603 4.468 9.031 -0.8995 0.5173 0.5377 +69825TIP3 H221083 2.606 4.332 9.097 0.6325 0.6147 0.6891 +69826TIP3 OH221084 9.973 4.243 14.833 -0.3215 -0.4639 0.3923 +69826TIP3 H121085 9.961 4.311 14.768 0.7227 0.6658 1.3323 +69826TIP3 H221086 9.888 4.200 14.840 -0.6125 -0.1997 -1.2321 +69827TIP3 OH221087 4.907 1.808 9.664 -0.8215 0.0858 0.3334 +69827TIP3 H121088 4.956 1.728 9.682 -0.5754 0.2673 0.4708 +69827TIP3 H221089 4.815 1.780 9.662 -0.7416 -0.1885 0.4405 +69828TIP3 OH221090 9.614 10.738 16.532 -0.5205 0.0160 -0.1381 +69828TIP3 H121091 9.661 10.658 16.555 -0.8043 0.0121 0.4240 +69828TIP3 H221092 9.679 10.807 16.543 -0.0092 -0.2027 -1.4600 +69829TIP3 OH221093 7.848 11.658 9.398 0.1421 0.1411 0.0561 +69829TIP3 H121094 7.931 11.679 9.441 0.7399 -0.7099 -0.6617 +69829TIP3 H221095 7.782 11.704 9.450 0.9192 -0.2564 1.4468 +69830TIP3 OH221096 8.224 10.711 10.658 -0.2435 -0.0966 -0.5154 +69830TIP3 H121097 8.275 10.643 10.702 -0.0164 0.0575 -0.5412 +69830TIP3 H221098 8.286 10.782 10.642 -0.3237 -0.1398 -1.0594 +69831TIP3 OH221099 2.336 10.763 9.832 0.1308 -0.4113 -0.0484 +69831TIP3 H121100 2.330 10.831 9.899 0.9900 0.0503 -0.4241 +69831TIP3 H221101 2.416 10.714 9.854 0.3493 -0.3382 -0.6415 +69832TIP3 OH221102 5.365 10.496 11.384 0.6097 0.3915 -0.0925 +69832TIP3 H121103 5.356 10.448 11.302 -2.5125 1.0437 -0.2619 +69832TIP3 H221104 5.450 10.468 11.419 0.8691 -1.8801 -2.2445 +69833TIP3 OH221105 4.787 2.771 15.527 -0.0232 -0.6748 -0.2740 +69833TIP3 H121106 4.783 2.867 15.534 2.2818 -0.5984 0.8820 +69833TIP3 H221107 4.713 2.748 15.470 0.0272 1.8795 -1.4923 +69834TIP3 OH221108 6.135 2.494 10.905 -0.6786 -0.0368 -0.1661 +69834TIP3 H121109 6.190 2.419 10.927 -1.4911 0.0422 2.4541 +69834TIP3 H221110 6.146 2.555 10.978 -1.0864 1.8282 -1.5775 +69835TIP3 OH221111 3.091 9.907 15.700 -0.4277 0.4771 0.3973 +69835TIP3 H121112 3.100 10.003 15.698 -1.0581 0.5471 -2.0929 +69835TIP3 H221113 2.997 9.893 15.712 -0.5598 0.2347 -0.7804 +69836TIP3 OH221114 5.338 11.595 9.837 0.0511 -0.1395 0.2929 +69836TIP3 H121115 5.332 11.649 9.758 -0.4711 -0.7213 -0.0699 +69836TIP3 H221116 5.426 11.557 9.833 -0.1125 -0.4733 -0.2133 +69837TIP3 OH221117 6.273 2.808 15.490 -0.3586 -0.5100 -0.0923 +69837TIP3 H121118 6.191 2.760 15.497 0.0610 -1.2703 -0.3545 +69837TIP3 H221119 6.261 2.866 15.414 -0.7517 -0.4060 0.0469 +69838TIP3 OH221120 10.178 8.768 8.683 -0.4063 -0.2660 -0.4354 +69838TIP3 H121121 10.210 8.754 8.594 4.2667 1.7898 0.6595 +69838TIP3 H221122 10.256 8.785 8.735 -3.0358 0.4540 3.7685 +69839TIP3 OH221123 5.042 0.656 11.041 0.4827 -0.4403 0.2476 +69839TIP3 H121124 5.088 0.604 11.108 -0.3495 0.6146 1.7102 +69839TIP3 H221125 5.091 0.642 10.961 1.4990 -1.8108 1.0684 +69840TIP3 OH221126 9.678 1.620 7.353 -0.4490 -0.2200 -0.0034 +69840TIP3 H121127 9.692 1.526 7.351 -0.0224 -0.1611 -2.1801 +69840TIP3 H221128 9.764 1.657 7.373 -0.8850 -0.2702 2.2552 +69841TIP3 OH221129 8.506 8.115 11.304 -0.4971 0.8470 0.2581 +69841TIP3 H121130 8.428 8.112 11.359 -0.8517 -2.3053 -0.2138 +69841TIP3 H221131 8.478 8.160 11.225 -1.5993 0.4919 0.4251 +69842TIP3 OH221132 6.680 2.293 13.644 0.5149 -0.2035 0.2586 +69842TIP3 H121133 6.746 2.300 13.575 0.5728 -0.9714 0.2305 +69842TIP3 H221134 6.690 2.204 13.678 -1.8842 -1.1258 -1.1852 +69843TIP3 OH221135 8.512 3.984 9.868 -0.1988 0.2384 -0.4303 +69843TIP3 H121136 8.588 3.997 9.925 -0.5395 0.1515 0.0511 +69843TIP3 H221137 8.506 4.065 9.817 -1.5265 1.5099 1.6129 +69844TIP3 OH221138 2.334 3.223 13.074 -0.3152 -0.5310 0.0563 +69844TIP3 H121139 2.424 3.222 13.041 -0.1020 -0.1484 0.6118 +69844TIP3 H221140 2.321 3.312 13.108 -1.1675 -0.3417 -0.7141 +69845TIP3 OH221141 6.435 1.200 10.299 0.0059 0.5235 -0.2203 +69845TIP3 H121142 6.359 1.237 10.344 -1.0229 -0.7239 -0.8654 +69845TIP3 H221143 6.401 1.174 10.213 0.1623 -3.3561 0.7007 +69846TIP3 OH221144 1.037 4.264 10.083 0.2771 0.4442 -0.4159 +69846TIP3 H121145 1.068 4.262 9.992 0.6746 -0.7294 -0.2724 +69846TIP3 H221146 1.109 4.303 10.132 -0.8280 3.3380 -0.8756 +69847TIP3 OH221147 1.690 3.182 7.861 -0.0982 0.3743 0.9165 +69847TIP3 H121148 1.691 3.217 7.950 0.8777 0.0791 1.0271 +69847TIP3 H221149 1.737 3.247 7.809 1.5358 -0.6139 1.0826 +69848TIP3 OH221150 10.947 11.504 10.748 0.0882 0.3460 -0.4293 +69848TIP3 H121151 10.910 11.424 10.786 -1.8847 0.2779 -2.3208 +69848TIP3 H221152 10.874 11.567 10.748 0.8540 1.2719 -1.3636 +69849TIP3 OH221153 9.008 3.255 9.421 0.2687 -0.3573 -0.2342 +69849TIP3 H121154 9.087 3.218 9.460 -0.2206 -0.5253 0.6186 +69849TIP3 H221155 8.936 3.204 9.459 -0.3039 0.3386 -0.3648 +69850TIP3 OH221156 10.348 6.731 12.981 0.2865 -0.1210 -0.0762 +69850TIP3 H121157 10.308 6.690 13.058 -1.7126 -2.4773 -2.2294 +69850TIP3 H221158 10.433 6.687 12.972 0.3619 -0.1094 0.5260 +69851TIP3 OH221159 4.353 10.887 10.836 0.0273 -0.4692 -0.3136 +69851TIP3 H121160 4.332 10.866 10.745 0.5498 -2.2385 -0.0648 +69851TIP3 H221161 4.416 10.959 10.830 -2.2406 1.5629 -1.2116 +69852TIP3 OH221162 9.581 10.054 13.998 0.3459 0.5498 -0.2887 +69852TIP3 H121163 9.674 10.051 14.021 0.4716 1.0196 -0.7039 +69852TIP3 H221164 9.562 10.148 13.988 -0.1607 0.4525 -0.2411 +69853TIP3 OH221165 2.317 6.456 9.267 -0.3034 -0.1934 -0.2899 +69853TIP3 H121166 2.318 6.493 9.355 -1.9121 0.9731 -0.7173 +69853TIP3 H221167 2.268 6.374 9.276 0.0265 -0.3658 -0.0215 +69854TIP3 OH221168 6.578 6.780 9.598 0.8234 0.0924 0.1977 +69854TIP3 H121169 6.596 6.862 9.552 1.6007 -0.7785 -1.0945 +69854TIP3 H221170 6.587 6.803 9.691 0.2311 1.6441 -0.0917 +69855TIP3 OH221171 0.657 10.267 10.484 0.1873 1.2780 0.3153 +69855TIP3 H121172 0.614 10.229 10.408 -0.6288 0.8259 0.9858 +69855TIP3 H221173 0.734 10.312 10.448 0.4806 0.0616 -0.6296 +69856TIP3 OH221174 4.646 7.928 11.233 -0.7258 -0.5821 -0.1306 +69856TIP3 H121175 4.731 7.968 11.212 -0.9600 0.5436 0.9893 +69856TIP3 H221176 4.622 7.881 11.153 1.5422 -2.0423 -0.0721 +69857TIP3 OH221177 7.797 3.305 10.348 0.6873 -0.0648 -0.2011 +69857TIP3 H121178 7.794 3.303 10.444 -0.5946 3.1969 -0.0386 +69857TIP3 H221179 7.705 3.308 10.322 1.0428 0.7041 -1.4248 +69858TIP3 OH221180 11.530 1.203 9.088 -0.3117 -0.3478 0.7538 +69858TIP3 H121181 11.460 1.259 9.121 -0.2722 1.3671 -1.7544 +69858TIP3 H221182 11.495 1.114 9.094 -1.7813 0.2666 1.6465 +69859TIP3 OH221183 6.596 1.678 8.078 0.2368 -0.3486 0.6233 +69859TIP3 H121184 6.602 1.626 7.997 -0.0196 -0.7931 0.8826 +69859TIP3 H221185 6.675 1.654 8.127 0.1965 -0.3773 0.6742 +69860TIP3 OH221186 3.409 3.398 7.344 0.0338 0.5545 0.1013 +69860TIP3 H121187 3.473 3.392 7.273 -2.1697 -1.4945 -1.9153 +69860TIP3 H221188 3.372 3.486 7.337 0.0149 0.4563 -1.1659 +69861TIP3 OH221189 5.881 5.851 13.122 1.0136 0.3751 -0.2056 +69861TIP3 H121190 5.906 5.855 13.214 -0.8879 0.8404 0.3389 +69861TIP3 H221191 5.950 5.800 13.080 1.1938 -1.0809 1.7380 +69862TIP3 OH221192 7.405 8.726 11.413 -0.3327 0.2116 -0.2771 +69862TIP3 H121193 7.448 8.733 11.499 0.0448 -0.5466 -0.3930 +69862TIP3 H221194 7.454 8.786 11.357 -0.6468 0.7905 0.0608 +69863TIP3 OH221195 4.227 0.872 15.686 0.2734 0.6370 -0.0976 +69863TIP3 H121196 4.204 0.794 15.636 1.4448 -0.0198 0.3655 +69863TIP3 H221197 4.262 0.839 15.769 -1.4340 1.6883 1.1323 +69864TIP3 OH221198 9.067 10.148 10.836 -0.1046 0.1781 -0.4516 +69864TIP3 H121199 9.012 10.213 10.792 0.1924 -0.1050 -1.2475 +69864TIP3 H221200 9.097 10.089 10.766 1.2672 0.3600 -0.0440 +69865TIP3 OH221201 1.985 10.001 12.879 -0.1028 0.1123 0.0171 +69865TIP3 H121202 2.044 10.020 12.951 0.7126 -0.3621 -0.5056 +69865TIP3 H221203 1.982 10.082 12.828 0.1339 0.1273 0.0259 +69866TIP3 OH221204 2.362 7.485 13.028 0.2492 -0.7418 -0.2550 +69866TIP3 H121205 2.319 7.411 13.072 1.3144 -1.4114 -0.3111 +69866TIP3 H221206 2.332 7.562 13.076 -1.8060 -1.0761 -0.9208 +69867TIP3 OH221207 9.185 1.932 15.884 0.6563 0.0929 0.4286 +69867TIP3 H121208 9.242 1.945 15.960 0.1411 -0.0686 0.8453 +69867TIP3 H221209 9.214 1.999 15.821 0.3666 0.9541 1.1843 +69868TIP3 OH221210 1.551 10.233 14.492 -0.6714 0.2474 0.0366 +69868TIP3 H121211 1.572 10.324 14.473 -0.7763 0.4814 1.0015 +69868TIP3 H221212 1.518 10.234 14.582 -0.7108 -0.7358 0.0450 +69869TIP3 OH221213 10.096 1.806 13.961 0.4219 -0.2585 0.2199 +69869TIP3 H121214 10.099 1.875 14.026 -1.1396 1.0315 -0.9991 +69869TIP3 H221215 10.131 1.846 13.881 -2.5734 -0.0672 -1.1076 +69870TIP3 OH221216 11.621 5.203 8.210 0.4789 0.0905 0.4947 +69870TIP3 H121217 11.555 5.213 8.141 -0.4117 -1.5273 1.0438 +69870TIP3 H221218 11.584 5.248 8.286 0.9360 0.8815 0.2618 +69871TIP3 OH221219 9.927 11.146 13.940 0.1108 -0.2894 -0.1635 +69871TIP3 H121220 9.972 11.100 13.869 -1.4473 -1.5457 -0.3944 +69871TIP3 H221221 9.867 11.206 13.896 -0.9488 -1.1564 0.0410 +69872TIP3 OH221222 1.670 4.589 14.944 0.1517 -0.0050 -0.1699 +69872TIP3 H121223 1.727 4.533 14.997 2.8398 0.8306 -1.9658 +69872TIP3 H221224 1.633 4.530 14.878 0.2642 -0.2450 -0.0215 +69873TIP3 OH221225 1.463 4.401 12.558 0.3886 0.5536 -0.5166 +69873TIP3 H121226 1.519 4.464 12.513 0.6164 1.0485 0.4417 +69873TIP3 H221227 1.374 4.434 12.543 0.3172 -0.2611 -2.0787 +69874TIP3 OH221228 4.429 9.296 8.298 -0.0682 0.3561 -0.2901 +69874TIP3 H121229 4.387 9.300 8.383 0.5843 1.6915 -0.0004 +69874TIP3 H221230 4.468 9.383 8.286 0.7215 -0.1291 -1.4966 +69875TIP3 OH221231 3.174 8.315 9.914 -0.1366 0.4369 -0.6286 +69875TIP3 H121232 3.183 8.403 9.948 1.0957 1.3489 -3.0184 +69875TIP3 H221233 3.115 8.324 9.839 -0.6015 -0.9105 -0.4489 +69876TIP3 OH221234 1.739 3.416 14.325 -0.7092 0.1664 0.1495 +69876TIP3 H121235 1.760 3.323 14.320 1.6885 0.5181 1.9975 +69876TIP3 H221236 1.748 3.438 14.417 2.1411 2.8480 -0.5867 +69877TIP3 OH221237 9.085 10.955 8.471 -0.2142 -0.1449 0.8377 +69877TIP3 H121238 9.110 11.041 8.438 -4.8325 1.8262 1.6879 +69877TIP3 H221239 9.071 10.902 8.393 0.3694 0.6515 0.1782 +69878TIP3 OH221240 8.813 11.613 13.701 -0.8328 0.0923 0.0902 +69878TIP3 H121241 8.752 11.686 13.688 -0.8671 0.5194 2.2510 +69878TIP3 H221242 8.771 11.538 13.658 -1.6489 0.9360 -0.6377 +69879TIP3 OH221243 11.300 6.748 13.856 0.1405 -0.6320 -0.2398 +69879TIP3 H121244 11.217 6.703 13.876 0.1274 -0.5359 -0.0762 +69879TIP3 H221245 11.347 6.749 13.939 0.4706 -1.0211 -0.4164 +69880TIP3 OH221246 9.027 11.644 15.420 0.0269 0.0477 0.0558 +69880TIP3 H121247 8.959 11.604 15.474 -0.3630 1.6376 0.8091 +69880TIP3 H221248 9.105 11.646 15.475 -0.2203 1.1697 0.3880 +69881TIP3 OH221249 1.197 5.643 14.855 -0.0894 -0.7545 0.5477 +69881TIP3 H121250 1.271 5.600 14.812 -0.2548 -2.2735 1.6593 +69881TIP3 H221251 1.175 5.584 14.927 -2.3314 -0.2969 0.3071 +69882TIP3 OH221252 5.427 10.071 9.780 -0.1849 0.2964 -0.3980 +69882TIP3 H121253 5.510 10.107 9.811 -0.0179 -0.4996 0.1092 +69882TIP3 H221254 5.435 9.977 9.792 -0.7266 0.1001 -1.4335 +69883TIP3 OH221255 9.600 0.623 10.555 -0.1307 0.2845 0.3352 +69883TIP3 H121256 9.597 0.718 10.563 -0.2068 0.3024 0.0929 +69883TIP3 H221257 9.690 0.603 10.529 -0.2548 0.3299 -0.1353 +69884TIP3 OH221258 6.937 3.540 12.250 -0.0458 0.3876 0.0403 +69884TIP3 H121259 7.002 3.471 12.266 -1.2435 -0.5396 1.0920 +69884TIP3 H221260 6.860 3.493 12.216 -0.2303 1.4459 -1.0872 +69885TIP3 OH221261 6.607 6.465 9.850 -0.0166 0.4673 0.4225 +69885TIP3 H121262 6.544 6.478 9.921 -0.9898 0.3080 -0.3948 +69885TIP3 H221263 6.624 6.553 9.817 -2.1082 0.3014 -1.2762 +69886TIP3 OH221264 6.216 5.241 11.977 -0.7957 -0.2268 -0.0814 +69886TIP3 H121265 6.168 5.322 11.960 -3.5100 -1.4858 0.9148 +69886TIP3 H221266 6.187 5.181 11.908 0.5630 -0.6278 -0.3385 +69887TIP3 OH221267 8.031 7.598 9.681 0.6358 -0.4902 -0.4780 +69887TIP3 H121268 7.990 7.529 9.733 0.6819 -1.4146 -1.6071 +69887TIP3 H221269 8.003 7.680 9.721 -0.7449 -1.1448 -0.0666 +69888TIP3 OH221270 5.547 5.153 12.429 0.8465 0.1179 0.0395 +69888TIP3 H121271 5.617 5.177 12.369 0.9931 2.9046 1.2100 +69888TIP3 H221272 5.589 5.146 12.514 0.0652 -0.5288 0.3871 +69889TIP3 OH221273 10.179 7.958 10.433 0.1605 -0.1215 -0.1708 +69889TIP3 H121274 10.154 7.875 10.473 -1.4794 1.4562 2.3893 +69889TIP3 H221275 10.099 7.988 10.388 -0.3544 1.4822 1.6782 +69890TIP3 OH221276 3.756 9.288 10.031 -0.3323 0.0106 -0.7832 +69890TIP3 H121277 3.662 9.304 10.031 -0.0632 1.8928 -1.6668 +69890TIP3 H221278 3.771 9.232 9.954 -0.3251 3.1922 -3.2940 +69891TIP3 OH221279 4.668 9.782 15.632 0.2140 -0.1135 0.1712 +69891TIP3 H121280 4.732 9.843 15.669 1.8753 -1.1766 -0.8718 +69891TIP3 H221281 4.593 9.837 15.609 0.6022 1.1121 1.6860 +69892TIP3 OH221282 6.965 1.918 15.907 0.0129 -0.1485 0.3248 +69892TIP3 H121283 6.914 1.839 15.887 -1.0801 0.7022 -0.3434 +69892TIP3 H221284 6.904 1.990 15.893 1.8086 1.0375 -2.0716 +69893TIP3 OH221285 4.878 10.360 10.820 0.0562 0.0048 -0.4857 +69893TIP3 H121286 4.929 10.281 10.803 1.0781 0.5905 -0.2220 +69893TIP3 H221287 4.909 10.391 10.905 0.2043 1.0784 -0.9128 +69894TIP3 OH221288 0.631 6.676 10.516 0.0835 -0.0598 -0.1401 +69894TIP3 H121289 0.562 6.650 10.455 -0.5764 0.9408 0.1521 +69894TIP3 H221290 0.659 6.762 10.485 -0.4672 0.6039 1.1099 +69895TIP3 OH221291 0.763 5.657 10.801 -0.5959 0.1707 -0.0822 +69895TIP3 H121292 0.674 5.639 10.773 -0.4799 1.1098 -1.1019 +69895TIP3 H221293 0.818 5.613 10.736 -0.3198 0.6276 -0.1605 +69896TIP3 OH221294 3.346 10.739 7.527 -0.0832 0.0728 0.1942 +69896TIP3 H121295 3.438 10.736 7.552 -0.2932 -0.6230 0.9392 +69896TIP3 H221296 3.318 10.829 7.544 0.1680 -0.0096 1.0754 +69897TIP3 OH221297 0.172 4.949 12.407 0.0781 -0.3155 0.1523 +69897TIP3 H121298 0.146 4.862 12.374 0.3221 0.0351 -1.0292 +69897TIP3 H221299 0.159 4.944 12.501 1.5233 -2.1398 0.3159 +69898TIP3 OH221300 11.150 8.481 11.773 0.1485 -0.2447 0.2789 +69898TIP3 H121301 11.187 8.492 11.685 0.8010 -0.2829 0.5403 +69898TIP3 H221302 11.062 8.448 11.758 -0.6005 1.9000 -0.4351 +69899TIP3 OH221303 10.871 10.202 9.557 0.0074 -0.1502 -0.0797 +69899TIP3 H121304 10.946 10.259 9.539 -1.4936 1.7106 -0.8173 +69899TIP3 H221305 10.904 10.139 9.621 1.5589 2.1052 1.5267 +69900TIP3 OH221306 8.219 2.983 15.455 0.0520 -0.6686 0.0201 +69900TIP3 H121307 8.227 2.900 15.408 0.7925 -2.4472 2.9995 +69900TIP3 H221308 8.302 3.028 15.438 1.1206 -2.1449 1.0088 +69901TIP3 OH221309 2.362 0.624 15.401 -0.7466 0.1242 -0.3684 +69901TIP3 H121310 2.429 0.555 15.407 -1.4240 -0.6233 -1.2262 +69901TIP3 H221311 2.362 0.650 15.309 -1.7251 0.0242 -0.4005 +69902TIP3 OH221312 4.188 2.695 13.570 0.5995 -0.0233 0.1983 +69902TIP3 H121313 4.136 2.681 13.649 1.1773 0.6582 0.7170 +69902TIP3 H221314 4.194 2.609 13.529 0.2815 -0.3839 0.8942 +69903TIP3 OH221315 1.649 7.200 13.766 0.1536 0.3831 -0.1822 +69903TIP3 H121316 1.707 7.158 13.831 0.4235 -1.3093 -1.4516 +69903TIP3 H221317 1.575 7.233 13.818 0.5693 -0.5151 1.0388 +69904TIP3 OH221318 1.628 1.017 15.102 -0.3531 -0.2699 0.0135 +69904TIP3 H121319 1.555 0.978 15.053 -0.7226 0.5641 -0.1155 +69904TIP3 H221320 1.623 0.976 15.189 -1.7890 0.7254 0.4360 +69905TIP3 OH221321 3.025 7.484 11.287 0.1426 -0.6151 0.2329 +69905TIP3 H121322 3.061 7.516 11.204 0.3278 -0.1790 0.4818 +69905TIP3 H221323 3.028 7.389 11.278 -0.8162 -0.5766 -0.6880 +69906TIP3 OH221324 10.695 3.810 12.629 0.2774 0.2084 0.3291 +69906TIP3 H121325 10.709 3.743 12.563 0.6285 0.9632 -0.3824 +69906TIP3 H221326 10.665 3.762 12.706 2.1173 -0.9651 0.3763 +69907TIP3 OH221327 8.620 9.701 16.026 0.6514 0.2527 -0.2819 +69907TIP3 H121328 8.539 9.650 16.023 0.1608 1.0577 -0.9493 +69907TIP3 H221329 8.668 9.665 16.101 0.9881 -2.1551 -1.5454 +69908TIP3 OH221330 11.468 2.072 8.647 -0.0255 0.8639 0.6195 +69908TIP3 H121331 11.387 2.030 8.621 -0.4569 1.6293 0.6957 +69908TIP3 H221332 11.525 2.000 8.676 -0.3461 0.2337 -0.2847 +69909TIP3 OH221333 6.067 3.585 15.090 0.1193 0.6242 0.0131 +69909TIP3 H121334 6.110 3.655 15.138 2.0409 0.3025 -1.1064 +69909TIP3 H221335 6.130 3.561 15.022 -2.3398 0.9288 -2.5640 +69910TIP3 OH221336 0.339 9.278 14.715 -0.2095 0.4274 0.3926 +69910TIP3 H121337 0.287 9.229 14.652 0.9315 0.8070 -0.8936 +69910TIP3 H221338 0.409 9.218 14.741 0.0288 0.6846 0.3525 +69911TIP3 OH221339 8.989 11.205 11.119 0.8447 -0.0868 -0.4628 +69911TIP3 H121340 8.932 11.240 11.188 2.4103 1.9909 -0.1317 +69911TIP3 H221341 8.930 11.186 11.046 -0.5226 0.0381 0.5632 +69912TIP3 OH221342 1.886 2.698 9.664 0.2789 0.0880 -0.4556 +69912TIP3 H121343 1.946 2.770 9.681 2.4160 -2.1809 2.6510 +69912TIP3 H221344 1.830 2.694 9.742 0.1099 -1.5123 -0.6237 +69913TIP3 OH221345 3.714 2.579 12.623 0.3577 0.3415 -0.5713 +69913TIP3 H121346 3.809 2.591 12.613 0.5925 -0.1049 0.9525 +69913TIP3 H221347 3.703 2.487 12.647 -0.2788 0.8409 1.1911 +69914TIP3 OH221348 8.509 2.911 11.956 0.1389 -0.3346 0.3761 +69914TIP3 H121349 8.512 3.007 11.963 0.9522 -0.3617 0.5448 +69914TIP3 H221350 8.438 2.894 11.894 2.1731 0.5537 -2.4081 +69915TIP3 OH221351 8.095 9.608 10.816 -0.2819 0.0728 -0.7894 +69915TIP3 H121352 8.014 9.605 10.765 -1.7867 -0.4336 1.4869 +69915TIP3 H221353 8.127 9.698 10.805 0.4118 -0.4306 -3.8707 +69916TIP3 OH221354 3.440 0.761 13.856 0.1325 0.0975 0.3551 +69916TIP3 H121355 3.437 0.856 13.868 -0.5292 -0.1500 2.8692 +69916TIP3 H221356 3.414 0.726 13.942 3.1829 -2.3798 0.4438 +69917TIP3 OH221357 1.393 7.270 10.056 0.4497 0.0980 -0.0580 +69917TIP3 H121358 1.388 7.363 10.036 1.6178 -0.0335 -1.0676 +69917TIP3 H221359 1.319 7.231 10.010 -0.1995 0.5533 0.5892 +69918TIP3 OH221360 3.843 6.692 15.900 -0.1083 -0.1917 -0.0091 +69918TIP3 H121361 3.933 6.664 15.887 -0.3171 -0.5249 -0.8225 +69918TIP3 H221362 3.842 6.733 15.987 0.6438 -0.9119 0.3524 +69919TIP3 OH221363 9.075 9.105 12.529 0.2989 -0.2404 0.3049 +69919TIP3 H121364 9.155 9.144 12.564 -0.9439 0.4325 2.5805 +69919TIP3 H221365 9.008 9.171 12.541 -1.1296 -1.7253 0.8968 +69920TIP3 OH221366 9.028 4.329 9.421 0.0332 -0.1510 0.5613 +69920TIP3 H121367 9.103 4.320 9.479 0.8190 0.4751 -0.3185 +69920TIP3 H221368 9.021 4.244 9.378 0.4779 -0.0952 0.3743 +69921TIP3 OH221369 3.140 10.048 12.180 0.0804 0.2946 0.1475 +69921TIP3 H121370 3.211 10.079 12.124 -0.1219 0.2863 -0.1138 +69921TIP3 H221371 3.061 10.061 12.128 -0.0127 -0.6264 0.0465 +69922TIP3 OH221372 2.967 0.354 12.123 0.0438 0.1049 -0.1843 +69922TIP3 H121373 3.007 0.384 12.205 0.6920 -0.7206 -0.1838 +69922TIP3 H221374 3.039 0.312 12.075 -0.1864 1.0503 -1.4323 +69923TIP3 OH221375 2.627 5.508 13.007 0.0943 -0.2587 -0.1102 +69923TIP3 H121376 2.537 5.535 12.988 0.0375 0.0839 0.6170 +69923TIP3 H221377 2.626 5.485 13.100 1.0017 0.7911 0.1807 +69924TIP3 OH221378 2.825 2.204 8.824 -0.1347 0.1598 0.1493 +69924TIP3 H121379 2.774 2.265 8.771 0.2735 0.1997 -0.1978 +69924TIP3 H221380 2.916 2.221 8.800 -0.0270 -0.7487 -0.1177 +69925TIP3 OH221381 11.508 10.587 10.492 -0.2906 -0.2762 -0.0597 +69925TIP3 H121382 11.459 10.582 10.410 -0.0042 -0.4138 -0.2239 +69925TIP3 H221383 11.470 10.662 10.538 0.4312 0.6285 -0.8985 +69926TIP3 OH221384 0.056 6.840 8.901 -0.4658 -0.5988 -0.4593 +69926TIP3 H121385 0.118 6.868 8.834 -2.0057 -0.5556 -1.9491 +69926TIP3 H221386 0.094 6.759 8.936 0.8858 -0.0603 -0.6225 +69927TIP3 OH221387 4.466 9.573 8.185 -0.1352 1.0695 -0.1284 +69927TIP3 H121388 4.385 9.555 8.136 0.1579 -0.6282 -0.0200 +69927TIP3 H221389 4.530 9.593 8.117 0.7698 -3.1143 -0.7791 +69928TIP3 OH221390 3.543 9.652 11.502 0.0441 -0.6292 0.0641 +69928TIP3 H121391 3.569 9.564 11.528 -0.8085 -0.4477 1.6737 +69928TIP3 H221392 3.482 9.680 11.570 -0.0649 1.0305 -0.6649 +69929TIP3 OH221393 0.338 1.377 14.876 0.1154 -0.2801 -0.0343 +69929TIP3 H121394 0.403 1.372 14.947 -1.2588 -0.2189 1.2673 +69929TIP3 H221395 0.261 1.333 14.911 0.0364 -2.1272 -2.2814 +69930TIP3 OH221396 0.935 5.612 11.114 0.0858 0.1270 -0.1306 +69930TIP3 H121397 0.845 5.608 11.084 0.1116 0.2481 -0.2239 +69930TIP3 H221398 0.985 5.640 11.038 0.2328 -0.1539 -0.1385 +69931TIP3 OH221399 2.943 0.244 10.515 -0.4993 0.2285 0.7665 +69931TIP3 H121400 2.912 0.153 10.516 0.3924 -0.1347 -1.1899 +69931TIP3 H221401 3.008 0.247 10.446 0.3890 2.1020 1.6048 +69932TIP3 OH221402 9.137 0.347 14.594 0.3829 0.0967 -0.1735 +69932TIP3 H121403 9.170 0.310 14.676 0.1299 0.6882 0.1987 +69932TIP3 H221404 9.184 0.429 14.583 1.0192 -0.3672 -1.0596 +69933TIP3 OH221405 0.352 6.036 13.936 0.4382 -0.0374 0.9136 +69933TIP3 H121406 0.431 6.041 13.883 0.0517 -0.2409 0.3007 +69933TIP3 H221407 0.383 6.012 14.024 0.9573 -1.4533 0.3812 +69934TIP3 OH221408 6.447 7.761 8.344 -0.3002 -0.7025 0.1229 +69934TIP3 H121409 6.381 7.830 8.335 0.5635 -0.1224 -3.5411 +69934TIP3 H221410 6.506 7.794 8.412 -0.6040 1.6275 -0.6422 +69935TIP3 OH221411 2.643 6.594 14.437 -0.2817 -0.1709 0.0423 +69935TIP3 H121412 2.568 6.642 14.402 0.1769 -0.8932 -2.1294 +69935TIP3 H221413 2.629 6.504 14.408 -0.6482 -1.2488 3.2233 +69936TIP3 OH221414 3.283 11.710 15.585 -0.6309 -0.1246 0.5577 +69936TIP3 H121415 3.323 11.673 15.664 0.2004 -0.3603 0.0459 +69936TIP3 H221416 3.252 11.634 15.536 1.0451 -0.1820 -0.4801 +69937TIP3 OH221417 3.696 2.658 15.509 0.3001 -0.8281 -0.0114 +69937TIP3 H121418 3.736 2.578 15.472 1.6940 0.3665 -1.2083 +69937TIP3 H221419 3.760 2.727 15.490 -0.3447 0.3912 2.0414 +69938TIP3 OH221420 5.029 1.058 11.879 0.0267 -0.0433 0.2739 +69938TIP3 H121421 4.992 1.083 11.795 -0.1880 1.1777 0.7105 +69938TIP3 H221422 5.116 1.099 11.880 -0.2303 0.4998 0.9070 +69939TIP3 OH221423 2.695 6.009 11.915 -0.0047 0.4707 0.0763 +69939TIP3 H121424 2.613 6.048 11.884 -0.1740 0.9711 1.0927 +69939TIP3 H221425 2.669 5.925 11.952 -0.0276 0.5344 0.2058 +69940TIP3 OH221426 4.188 0.886 9.836 0.3832 -0.2001 0.2996 +69940TIP3 H121427 4.277 0.876 9.870 0.4220 -0.6811 0.0599 +69940TIP3 H221428 4.185 0.830 9.759 0.5361 1.4568 -0.9455 +69941TIP3 OH221429 6.571 7.947 15.565 -0.2758 -0.2988 0.2612 +69941TIP3 H121430 6.497 7.956 15.625 -0.8030 -0.1240 -0.4074 +69941TIP3 H221431 6.586 8.036 15.532 -1.3609 -0.7226 -1.4739 +69942TIP3 OH221432 4.435 10.287 11.496 -0.3415 0.4908 0.4211 +69942TIP3 H121433 4.439 10.380 11.520 -1.4667 0.5700 0.3267 +69942TIP3 H221434 4.514 10.249 11.536 0.2806 1.5312 0.2179 +69943TIP3 OH221435 1.436 9.083 15.106 0.2469 0.1822 0.1543 +69943TIP3 H121436 1.365 9.143 15.128 -0.1003 -0.3379 0.4963 +69943TIP3 H221437 1.500 9.096 15.176 -0.1779 -0.3914 0.6626 +69944TIP3 OH221438 4.084 11.271 14.859 0.1821 -0.0332 -0.4705 +69944TIP3 H121439 4.081 11.307 14.947 1.0231 0.7932 -0.7664 +69944TIP3 H221440 4.073 11.347 14.802 -2.1807 -0.7558 -1.0900 +69945TIP3 OH221441 4.219 10.861 13.137 -0.2720 0.4485 -0.2819 +69945TIP3 H121442 4.224 10.956 13.133 -0.0287 0.4051 -4.0401 +69945TIP3 H221443 4.158 10.837 13.068 0.4771 -2.1882 -0.1435 +69946TIP3 OH221444 1.526 3.870 12.808 -0.5006 0.4894 0.1245 +69946TIP3 H121445 1.431 3.879 12.793 -0.4162 0.6210 -0.3605 +69946TIP3 H221446 1.535 3.871 12.903 -0.9677 0.7030 0.1727 +69947TIP3 OH221447 3.786 2.630 15.121 0.4525 -0.0879 -0.0842 +69947TIP3 H121448 3.783 2.706 15.180 -2.1784 -0.4687 0.3813 +69947TIP3 H221449 3.695 2.604 15.111 1.1517 -2.2051 -1.5689 +69948TIP3 OH221450 8.529 10.251 9.814 0.2272 -0.2374 0.0222 +69948TIP3 H121451 8.584 10.272 9.739 1.1795 -1.3416 0.3942 +69948TIP3 H221452 8.490 10.335 9.839 2.0636 0.6723 0.0090 +69949TIP3 OH221453 9.870 9.961 11.935 -0.1392 -0.2142 0.1226 +69949TIP3 H121454 9.791 9.990 11.890 -0.7277 0.4906 1.5352 +69949TIP3 H221455 9.839 9.904 12.005 0.7904 -1.6763 -0.6178 +69950TIP3 OH221456 2.090 4.458 11.820 -0.5477 0.4181 -0.3458 +69950TIP3 H121457 2.149 4.482 11.892 -1.7098 0.5344 0.5863 +69950TIP3 H221458 2.137 4.389 11.774 0.3167 0.4897 0.3919 +69951TIP3 OH221459 0.891 8.474 13.149 -0.5601 0.2442 -0.1148 +69951TIP3 H121460 0.979 8.438 13.140 -0.9169 -0.5262 -0.7383 +69951TIP3 H221461 0.839 8.425 13.085 -1.3178 1.0931 -0.1700 +69952TIP3 OH221462 1.602 5.237 9.537 0.5503 0.3659 0.0489 +69952TIP3 H121463 1.645 5.217 9.620 -1.7355 2.7630 2.0018 +69952TIP3 H221464 1.562 5.155 9.509 4.9773 -1.6403 -1.2005 +69953TIP3 OH221465 9.368 6.330 7.614 -0.2999 -0.4796 0.9607 +69953TIP3 H121466 9.294 6.276 7.588 0.0882 -0.7615 0.4271 +69953TIP3 H221467 9.430 6.324 7.541 0.1046 0.0205 1.2518 +69954TIP3 OH221468 3.592 8.564 13.449 0.2747 -0.4490 0.3673 +69954TIP3 H121469 3.557 8.573 13.538 -0.1042 -1.0868 0.2917 +69954TIP3 H221470 3.519 8.588 13.393 1.0740 1.8721 0.2123 +69955TIP3 OH221471 4.440 7.779 11.701 -0.7001 0.3195 -0.0446 +69955TIP3 H121472 4.462 7.796 11.610 0.3487 -0.4999 0.0366 +69955TIP3 H221473 4.525 7.763 11.744 -1.2502 -0.2793 0.8632 +69956TIP3 OH221474 4.946 0.513 9.071 -0.0459 0.5722 -0.2658 +69956TIP3 H121475 4.943 0.603 9.037 -0.4086 0.5992 -0.1617 +69956TIP3 H221476 5.033 0.506 9.111 -0.5080 1.3130 0.9266 +69957TIP3 OH221477 4.692 10.274 13.040 0.2163 0.3634 0.3127 +69957TIP3 H121478 4.607 10.312 13.062 -0.7089 -0.4430 -1.5773 +69957TIP3 H221479 4.741 10.275 13.122 -1.6756 0.7033 1.5103 +69958TIP3 OH221480 7.493 3.324 14.165 -0.0091 0.0847 -0.4957 +69958TIP3 H121481 7.562 3.364 14.112 1.0597 -0.0212 0.7754 +69958TIP3 H221482 7.508 3.358 14.253 -1.6451 0.1187 -0.1991 +69959TIP3 OH221483 8.594 0.104 14.922 -0.1017 0.7659 -0.5365 +69959TIP3 H121484 8.595 0.071 14.832 0.3988 2.3716 -1.1467 +69959TIP3 H221485 8.675 0.153 14.931 -0.5012 1.2691 0.5473 +69960TIP3 OH221486 9.148 1.511 7.855 -0.6223 -0.4025 0.2294 +69960TIP3 H121487 9.132 1.492 7.762 2.5414 0.8842 -0.7179 +69960TIP3 H221488 9.239 1.484 7.870 0.3246 3.1012 1.7867 +69961TIP3 OH221489 9.398 8.114 13.568 -0.3377 -0.0444 0.3090 +69961TIP3 H121490 9.389 8.189 13.509 -0.2635 -0.8053 -0.7097 +69961TIP3 H221491 9.489 8.116 13.596 0.0632 -0.5505 -0.8675 +69962TIP3 OH221492 3.754 8.159 15.634 0.1263 -0.2272 0.5211 +69962TIP3 H121493 3.700 8.226 15.593 -0.4804 -1.0493 -0.0636 +69962TIP3 H221494 3.736 8.079 15.583 1.2439 -0.7069 0.8555 +69963TIP3 OH221495 6.748 8.585 11.489 -0.5050 0.2175 -0.6875 +69963TIP3 H121496 6.713 8.651 11.549 4.2375 1.5600 1.0589 +69963TIP3 H221497 6.672 8.530 11.467 -3.9418 3.8386 0.8824 +69964TIP3 OH221498 6.390 7.812 9.147 0.1080 0.4282 0.3473 +69964TIP3 H121499 6.306 7.830 9.189 -0.1878 0.9951 -0.4579 +69964TIP3 H221500 6.386 7.719 9.123 -0.3012 0.4625 0.2819 +69965TIP3 OH221501 9.374 6.163 12.230 -0.1832 0.3729 0.1624 +69965TIP3 H121502 9.338 6.243 12.191 0.6412 0.1593 -1.1124 +69965TIP3 H221503 9.309 6.095 12.211 0.2666 0.2484 -0.9769 +69966TIP3 OH221504 3.345 1.005 11.856 -0.7628 0.2868 0.3942 +69966TIP3 H121505 3.266 1.030 11.903 0.2673 1.5247 1.5426 +69966TIP3 H221506 3.398 1.085 11.853 0.4485 -0.5009 -0.3370 +69967TIP3 OH221507 8.069 10.512 16.543 -0.1891 -0.1097 0.3880 +69967TIP3 H121508 8.096 10.599 16.574 0.6750 -0.6802 1.3240 +69967TIP3 H221509 8.008 10.481 16.610 2.8420 -1.9838 2.5986 +69968TIP3 OH221510 2.362 8.209 7.081 -0.3675 -0.1975 -0.3845 +69968TIP3 H121511 2.410 8.139 7.125 -0.9121 -0.3068 0.0467 +69968TIP3 H221512 2.274 8.173 7.069 -0.0152 -0.5100 -2.3610 +69969TIP3 OH221513 4.641 10.709 14.337 0.3521 -0.0228 0.4349 +69969TIP3 H121514 4.685 10.668 14.262 -0.2016 0.2178 -0.0273 +69969TIP3 H221515 4.589 10.639 14.375 0.2236 -0.0124 0.2782 +69970TIP3 OH221516 4.359 2.851 11.863 0.0225 0.2629 -0.3543 +69970TIP3 H121517 4.352 2.941 11.894 0.1023 0.1575 -0.0233 +69970TIP3 H221518 4.294 2.845 11.793 -1.8318 -0.1079 1.2813 +69971TIP3 OH221519 0.665 6.272 8.789 -0.6085 -0.2481 -0.0554 +69971TIP3 H121520 0.685 6.364 8.776 1.8185 -0.7975 -0.6208 +69971TIP3 H221521 0.736 6.225 8.746 -1.2794 -2.3827 1.0121 +69972TIP3 OH221522 4.139 10.388 14.937 0.3852 0.4647 0.2514 +69972TIP3 H121523 4.106 10.448 15.003 1.8495 2.3612 -0.6331 +69972TIP3 H221524 4.090 10.409 14.858 -0.1498 -0.5819 0.2937 +69973TIP3 OH221525 9.812 3.429 10.932 0.1940 -0.0926 0.4119 +69973TIP3 H121526 9.804 3.520 10.959 -1.5184 0.2827 -1.1865 +69973TIP3 H221527 9.857 3.432 10.848 -0.3031 -0.6508 0.1097 +69974TIP3 OH221528 5.335 5.476 9.131 0.4621 -0.2511 0.1958 +69974TIP3 H121529 5.280 5.461 9.055 1.1045 -1.3560 -0.0732 +69974TIP3 H221530 5.323 5.398 9.186 1.3979 -0.3111 0.3386 +69975TIP3 OH221531 5.293 8.364 7.099 0.2935 -0.1948 -0.0679 +69975TIP3 H121532 5.295 8.331 7.188 -0.8000 -1.7942 -0.5853 +69975TIP3 H221533 5.382 8.395 7.082 0.2347 1.2077 1.9148 +69976TIP3 OH221534 8.784 10.972 15.324 -0.8533 0.1769 0.2780 +69976TIP3 H121535 8.811 10.880 15.326 0.3236 0.4176 -1.5600 +69976TIP3 H221536 8.866 11.021 15.324 -1.4519 1.2143 0.5269 +69977TIP3 OH221537 4.910 11.297 12.339 -0.1258 -0.1049 0.3937 +69977TIP3 H121538 4.995 11.255 12.328 -0.8244 -1.2614 -0.9707 +69977TIP3 H221539 4.896 11.346 12.258 -0.3507 0.8724 1.0082 +69978TIP3 OH221540 5.381 9.979 13.939 -0.1633 0.0786 -0.3199 +69978TIP3 H121541 5.448 9.933 13.990 -0.7765 0.6988 1.0968 +69978TIP3 H221542 5.329 9.910 13.898 -0.5454 -0.4847 1.0849 +69979TIP3 OH221543 10.216 7.248 14.599 0.5571 0.2634 -0.0354 +69979TIP3 H121544 10.140 7.248 14.657 -0.8521 0.8180 -1.8093 +69979TIP3 H221545 10.228 7.340 14.575 1.0647 0.0318 -0.7029 +69980TIP3 OH221546 9.473 10.027 9.858 -0.2560 -0.4301 0.6177 +69980TIP3 H121547 9.427 10.037 9.774 -0.7878 -1.5568 0.7521 +69980TIP3 H221548 9.560 9.996 9.834 0.3790 1.4165 0.3785 +69981TIP3 OH221549 0.144 2.859 8.341 0.1901 -0.3455 0.5383 +69981TIP3 H121550 0.085 2.786 8.324 -0.8266 -0.2010 3.0553 +69981TIP3 H221551 0.102 2.908 8.412 1.1422 2.3548 -0.6244 +69982TIP3 OH221552 10.800 5.630 7.947 -0.0329 -0.0145 -0.0553 +69982TIP3 H121553 10.738 5.616 8.019 1.9598 0.5133 1.8946 +69982TIP3 H221554 10.886 5.630 7.990 1.1166 2.7558 -2.0661 +69983TIP3 OH221555 5.009 2.705 7.732 0.2963 -1.0332 0.0035 +69983TIP3 H121556 5.064 2.651 7.676 2.8535 0.2608 1.1205 +69983TIP3 H221557 5.070 2.749 7.791 -2.0142 -0.0192 1.8063 +69984TIP3 OH221558 8.619 7.233 16.303 -0.0279 0.2564 0.1901 +69984TIP3 H121559 8.643 7.321 16.274 -1.0235 0.2905 -0.5647 +69984TIP3 H221560 8.525 7.238 16.322 -0.6808 -1.2133 -2.2351 +69985TIP3 OH221561 11.055 2.005 10.894 0.1349 0.2148 -0.3729 +69985TIP3 H121562 11.142 1.993 10.931 0.4739 1.1139 -0.8382 +69985TIP3 H221563 11.028 2.092 10.923 0.0146 0.5490 -1.4395 +69986TIP3 OH221564 8.913 0.627 15.078 -0.1875 0.5000 -0.2961 +69986TIP3 H121565 8.848 0.660 15.016 -0.4925 0.8394 0.2004 +69986TIP3 H221566 8.991 0.681 15.062 0.1001 -0.1329 -1.1296 +69987TIP3 OH221567 7.892 8.151 13.627 0.2999 -0.4165 -0.5115 +69987TIP3 H121568 7.804 8.177 13.655 -0.8147 -2.6773 -1.6994 +69987TIP3 H221569 7.879 8.109 13.542 2.5637 -0.6873 -0.7862 +69988TIP3 OH221570 9.680 5.650 13.682 -0.8154 -0.3234 0.0005 +69988TIP3 H121571 9.620 5.706 13.631 -1.3313 -0.7658 0.1076 +69988TIP3 H221572 9.767 5.673 13.650 -0.9195 1.3188 0.8018 +69989TIP3 OH221573 9.898 9.489 11.181 0.6547 0.5712 -0.0802 +69989TIP3 H121574 9.825 9.470 11.122 -1.0196 0.1573 2.0048 +69989TIP3 H221575 9.898 9.416 11.243 1.8630 1.3416 0.8754 +69990TIP3 OH221576 1.927 8.410 9.292 -0.1305 -0.1058 -0.3360 +69990TIP3 H121577 1.917 8.428 9.199 2.7277 3.2677 -0.2055 +69990TIP3 H221578 1.983 8.332 9.296 0.1173 -0.0041 -1.4906 +69991TIP3 OH221579 9.669 11.105 10.691 0.1031 0.0761 -0.2968 +69991TIP3 H121580 9.696 11.164 10.621 1.6569 0.2540 0.4181 +69991TIP3 H221581 9.626 11.162 10.754 -0.3590 0.0838 -0.6153 +69992TIP3 OH221582 0.455 9.634 12.110 -0.0982 -0.2703 0.4482 +69992TIP3 H121583 0.497 9.549 12.122 -1.2052 -0.6119 2.3033 +69992TIP3 H221584 0.492 9.688 12.180 1.5232 1.2202 -1.4562 +69993TIP3 OH221585 4.453 5.409 9.470 0.1161 -0.7839 -0.4670 +69993TIP3 H121586 4.514 5.463 9.420 1.0754 -2.5489 -1.2982 +69993TIP3 H221587 4.454 5.446 9.558 1.5556 -0.0960 -0.7469 +69994TIP3 OH221588 8.961 11.138 10.763 0.0954 0.0682 -0.1886 +69994TIP3 H121589 9.044 11.137 10.811 -0.5994 -0.1251 1.0657 +69994TIP3 H221590 8.895 11.119 10.830 -1.0672 1.2231 -0.9579 +69995TIP3 OH221591 0.490 1.009 8.019 -0.1063 0.0954 0.3773 +69995TIP3 H121592 0.431 0.934 8.020 -0.6266 0.4974 1.2564 +69995TIP3 H221593 0.576 0.973 8.039 -0.1116 -0.4399 -0.5115 +69996TIP3 OH221594 6.577 3.750 8.711 0.0004 0.0483 -0.3774 +69996TIP3 H121595 6.636 3.715 8.778 0.8065 -0.8742 -1.5113 +69996TIP3 H221596 6.538 3.672 8.671 0.9623 0.4399 -2.2065 +69997TIP3 OH221597 10.872 9.752 15.469 0.0678 -0.1260 -0.1838 +69997TIP3 H121598 10.935 9.741 15.540 -1.3926 -0.8837 1.0661 +69997TIP3 H221599 10.799 9.800 15.509 -0.6664 -0.3113 -1.2419 +69998TIP3 OH221600 7.144 2.061 10.307 0.0078 -0.1754 0.1143 +69998TIP3 H121601 7.216 2.093 10.362 -0.6498 -0.7365 1.3681 +69998TIP3 H221602 7.186 2.026 10.229 0.9599 0.9646 0.0991 +69999TIP3 OH221603 3.265 9.528 15.642 -0.0237 0.6788 -0.1833 +69999TIP3 H121604 3.358 9.536 15.665 -0.1354 0.2678 0.4331 +69999TIP3 H221605 3.222 9.502 15.723 -1.3376 4.8652 0.7006 +70000TIP3 OH221606 1.134 4.983 9.977 -0.0637 0.7202 0.1094 +70000TIP3 H121607 1.206 5.032 10.015 -0.9159 2.3260 -0.2568 +70000TIP3 H221608 1.099 4.931 10.049 0.8833 0.5981 0.4947 +70001TIP3 OH221609 1.801 3.640 9.310 -0.0421 -0.0058 0.0727 +70001TIP3 H121610 1.889 3.612 9.285 -0.2602 -0.5164 -0.1342 +70001TIP3 H221611 1.806 3.735 9.312 0.2089 0.0245 -1.0858 +70002TIP3 OH221612 1.492 3.134 12.877 0.6176 1.2436 -0.1243 +70002TIP3 H121613 1.456 3.219 12.854 1.3567 2.0336 1.4798 +70002TIP3 H221614 1.431 3.098 12.941 -0.6184 -0.2537 -2.0433 +70003TIP3 OH221615 8.856 6.330 10.500 -0.2960 0.2830 0.1830 +70003TIP3 H121616 8.808 6.297 10.424 -1.0035 -0.6242 0.9981 +70003TIP3 H221617 8.947 6.329 10.473 -0.4157 -1.1571 -0.2827 +70004TIP3 OH221618 3.926 11.103 10.787 0.3506 -0.0803 -0.2384 +70004TIP3 H121619 4.019 11.093 10.772 0.5283 -0.1428 0.7889 +70004TIP3 H221620 3.890 11.015 10.775 0.4647 -0.1110 -0.3540 +70005TIP3 OH221621 7.943 6.208 8.198 0.3629 -0.1450 0.1193 +70005TIP3 H121622 7.871 6.164 8.243 -0.2256 0.2323 -0.4368 +70005TIP3 H221623 7.935 6.179 8.107 0.1453 0.8657 -0.1945 +70006TIP3 OH221624 0.057 0.141 12.165 -0.3989 0.0930 -0.2389 +70006TIP3 H121625 0.115 0.218 12.160 -3.4500 2.4876 -4.0184 +70006TIP3 H221626 0.052 0.109 12.075 -3.1297 -1.3854 0.3471 +70007TIP3 OH221627 8.525 2.255 15.184 0.4538 -0.1684 -0.7238 +70007TIP3 H121628 8.605 2.236 15.134 1.1022 -3.5776 1.2616 +70007TIP3 H221629 8.555 2.313 15.255 1.1285 -1.1193 -0.2109 +70008TIP3 OH221630 0.317 0.859 9.307 -0.5099 0.9156 0.1287 +70008TIP3 H121631 0.294 0.934 9.361 0.3555 1.7035 -0.5558 +70008TIP3 H221632 0.269 0.873 9.225 1.2669 1.8953 -0.8190 +70009TIP3 OH221633 10.105 8.807 16.575 0.6256 -0.5239 -0.3987 +70009TIP3 H121634 10.132 8.896 16.597 0.2027 -0.4367 -0.2263 +70009TIP3 H221635 10.035 8.819 16.510 1.0704 -0.7483 -0.9192 +70010TIP3 OH221636 7.174 10.065 14.833 -0.1365 -0.3109 -0.0757 +70010TIP3 H121637 7.153 10.108 14.917 -2.7222 -1.0684 -0.2434 +70010TIP3 H221638 7.093 10.070 14.783 0.9671 -1.0681 -2.0301 +70011TIP3 OH221639 1.892 9.315 10.266 -0.1901 0.3033 -0.4303 +70011TIP3 H121640 1.894 9.224 10.235 -0.0994 0.2373 -0.2317 +70011TIP3 H221641 1.958 9.360 10.213 0.5569 0.0093 0.2257 +70012TIP3 OH221642 10.459 9.524 13.414 0.2276 0.3128 0.5306 +70012TIP3 H121643 10.405 9.574 13.475 -0.5206 0.9528 -0.6085 +70012TIP3 H221644 10.533 9.581 13.395 -0.2145 0.6805 -0.1465 +70013TIP3 OH221645 3.762 3.578 8.150 -0.8629 0.0996 -0.0208 +70013TIP3 H121646 3.774 3.651 8.090 0.0273 -0.7967 -0.9697 +70013TIP3 H221647 3.849 3.560 8.183 -1.0433 -0.6650 0.0498 +70014TIP3 OH221648 6.551 6.887 15.229 -0.1998 0.2347 0.0673 +70014TIP3 H121649 6.459 6.913 15.231 0.2860 2.0433 1.8763 +70014TIP3 H221650 6.559 6.826 15.302 0.0969 0.2869 0.0773 +70015TIP3 OH221651 6.583 0.700 9.181 0.1359 0.3315 -0.4448 +70015TIP3 H121652 6.498 0.677 9.142 0.8507 -0.4103 -1.6103 +70015TIP3 H221653 6.631 0.618 9.185 -0.0309 0.2703 2.4815 +70016TIP3 OH221654 6.737 10.999 15.164 -0.4785 0.2670 -0.7297 +70016TIP3 H121655 6.726 11.072 15.103 0.2902 1.1712 0.1992 +70016TIP3 H221656 6.651 10.989 15.205 -0.1825 1.7418 0.3207 +70017TIP3 OH221657 2.538 8.074 14.471 -0.2827 -0.3794 -0.0146 +70017TIP3 H121658 2.514 8.097 14.382 0.6131 -0.0424 -0.1830 +70017TIP3 H221659 2.572 8.155 14.509 -0.2808 -0.6150 0.4984 +70018TIP3 OH221660 10.207 4.599 10.843 0.5108 0.1814 -0.1333 +70018TIP3 H121661 10.221 4.515 10.800 -1.2933 -0.7948 1.0441 +70018TIP3 H221662 10.209 4.663 10.772 0.3945 -1.0379 -1.2802 +70019TIP3 OH221663 3.066 8.604 14.607 0.3110 -0.0180 -0.6176 +70019TIP3 H121664 3.073 8.670 14.675 -1.7600 0.4932 -0.8412 +70019TIP3 H221665 3.115 8.640 14.533 -2.2776 2.2619 -1.4015 +70020TIP3 OH221666 7.245 11.449 15.967 -0.6069 0.3558 0.1550 +70020TIP3 H121667 7.247 11.353 15.975 3.6964 0.3799 2.2455 +70020TIP3 H221668 7.211 11.478 16.052 0.8538 0.6127 0.6776 +70021TIP3 OH221669 6.838 1.690 14.931 0.8394 0.2614 0.2093 +70021TIP3 H121670 6.886 1.755 14.880 3.4141 -2.0717 -0.6208 +70021TIP3 H221671 6.781 1.647 14.867 1.0963 -0.0165 0.1645 +70022TIP3 OH221672 4.990 7.012 15.471 -0.4563 0.0194 0.4754 +70022TIP3 H121673 5.043 7.033 15.394 -2.8177 3.1196 -0.5239 +70022TIP3 H221674 4.924 6.951 15.437 -1.6226 1.5449 -0.1037 +70023TIP3 OH221675 9.196 6.991 10.595 -0.1550 0.4570 -0.6245 +70023TIP3 H121676 9.136 6.920 10.620 -0.6103 1.3693 1.0133 +70023TIP3 H221677 9.282 6.949 10.595 -0.2330 0.1220 1.6795 +70024TIP3 OH221678 3.451 10.994 12.361 -0.4794 -0.1816 -0.3410 +70024TIP3 H121679 3.475 11.077 12.320 -0.1733 0.3215 0.8041 +70024TIP3 H221680 3.443 11.016 12.454 0.4170 -1.6249 0.0876 +70025TIP3 OH221681 9.939 6.838 9.341 -0.1522 -0.4564 -0.0789 +70025TIP3 H121682 9.916 6.926 9.315 0.2887 -0.2373 0.2515 +70025TIP3 H221683 10.006 6.850 9.409 0.1511 -1.0436 -0.2655 +70026TIP3 OH221684 5.314 1.151 7.934 0.2172 0.7725 -0.1118 +70026TIP3 H121685 5.311 1.246 7.940 0.5085 0.7173 1.5010 +70026TIP3 H221686 5.407 1.131 7.925 0.1385 0.6467 -0.6499 +70027TIP3 OH221687 3.190 10.169 10.952 0.3805 -0.3723 0.6994 +70027TIP3 H121688 3.118 10.211 11.001 0.6940 -0.4073 1.1945 +70027TIP3 H221689 3.148 10.135 10.873 -0.1389 -0.3353 0.9539 +70028TIP3 OH221690 10.489 9.092 13.319 0.4341 -0.5628 -0.1149 +70028TIP3 H121691 10.529 9.092 13.232 2.7063 0.5047 0.8498 +70028TIP3 H221692 10.560 9.066 13.378 -0.9657 -0.9442 1.4744 +70029TIP3 OH221693 7.564 1.540 15.203 -0.1801 0.3545 -0.0653 +70029TIP3 H121694 7.530 1.504 15.121 -2.1298 -1.6774 1.5274 +70029TIP3 H221695 7.567 1.466 15.263 1.0789 1.7927 1.7653 +70030TIP3 OH221696 2.057 7.723 13.616 0.0997 -0.1275 0.2045 +70030TIP3 H121697 2.025 7.633 13.605 2.5465 -0.9860 -0.5857 +70030TIP3 H221698 2.042 7.742 13.708 -0.0815 -1.5153 0.4898 +70031TIP3 OH221699 8.990 8.264 11.531 -0.0046 0.7006 0.5764 +70031TIP3 H121700 9.017 8.185 11.484 2.2495 0.4204 2.1733 +70031TIP3 H221701 9.039 8.335 11.488 -0.8715 1.0312 0.1102 +70032TIP3 OH221702 2.692 1.432 14.104 0.6687 -0.1725 -0.6933 +70032TIP3 H121703 2.684 1.526 14.121 0.7425 -0.1371 -0.8569 +70032TIP3 H221704 2.626 1.392 14.161 1.8740 -0.1680 0.7822 +70033TIP3 OH221705 10.670 1.428 12.876 -0.5482 0.4578 0.2229 +70033TIP3 H121706 10.670 1.413 12.970 -0.6261 -0.8073 0.0367 +70033TIP3 H221707 10.603 1.495 12.863 0.0930 1.3023 1.1477 +70034TIP3 OH221708 3.564 6.188 11.189 -0.1340 0.1278 0.6235 +70034TIP3 H121709 3.477 6.157 11.165 -0.2905 2.2466 -1.9451 +70034TIP3 H221710 3.552 6.280 11.212 1.3518 0.3661 0.5766 +70035TIP3 OH221711 0.984 8.991 14.247 -0.2830 0.4636 0.0968 +70035TIP3 H121712 0.975 8.904 14.210 2.3190 -0.4770 1.3754 +70035TIP3 H221713 1.033 9.040 14.181 -1.2663 0.8155 -0.3864 +70036TIP3 OH221714 6.707 3.122 14.875 -0.2386 0.4526 0.4529 +70036TIP3 H121715 6.736 3.151 14.788 -0.2906 2.9698 1.1927 +70036TIP3 H221716 6.614 3.105 14.864 -0.1370 0.2217 -0.1053 +70037TIP3 OH221717 4.403 2.525 13.124 0.3582 -0.2627 0.4409 +70037TIP3 H121718 4.315 2.518 13.162 0.5623 -1.1725 0.7679 +70037TIP3 H221719 4.404 2.611 13.083 -1.1940 -0.8095 -0.8501 +70038TIP3 OH221720 0.769 8.757 12.101 -0.0622 -0.1768 -0.5774 +70038TIP3 H121721 0.679 8.771 12.072 -0.8576 1.1183 2.1879 +70038TIP3 H221722 0.771 8.789 12.191 2.9320 -1.1236 -0.1818 +70039TIP3 OH221723 0.240 3.116 8.537 -0.1538 0.4289 -0.0250 +70039TIP3 H121724 0.332 3.089 8.538 0.3218 1.9927 0.2519 +70039TIP3 H221725 0.237 3.186 8.471 -1.3270 -0.1782 -0.6360 +70040TIP3 OH221726 0.699 6.466 13.307 -0.1396 -0.2338 0.1701 +70040TIP3 H121727 0.770 6.449 13.245 -2.6081 0.3250 -3.0760 +70040TIP3 H221728 0.685 6.383 13.352 1.3485 -0.8350 -0.4439 +70041TIP3 OH221729 8.393 2.213 12.809 -0.4487 -0.2833 0.6783 +70041TIP3 H121730 8.447 2.145 12.769 1.6408 2.0390 -0.7077 +70041TIP3 H221731 8.386 2.280 12.742 -0.9366 1.6621 2.5731 +70042TIP3 OH221732 11.574 2.422 11.599 -0.0486 -0.3496 -0.0560 +70042TIP3 H121733 11.524 2.463 11.528 -0.9727 0.5676 1.0789 +70042TIP3 H221734 11.529 2.339 11.615 -1.4069 0.5548 1.0889 +70043TIP3 OH221735 2.182 6.899 13.595 0.2601 -0.6187 -0.6033 +70043TIP3 H121736 2.239 6.851 13.534 0.2206 -1.9322 0.3576 +70043TIP3 H221737 2.100 6.849 13.595 -1.2514 1.6208 -2.5022 +70044TIP3 OH221738 0.235 4.580 14.635 -0.5071 0.2793 -0.2613 +70044TIP3 H121739 0.148 4.565 14.673 -0.3591 -0.0994 -0.0729 +70044TIP3 H221740 0.263 4.494 14.605 -0.4016 0.4871 -0.7657 +70045TIP3 OH221741 6.048 4.555 11.773 -0.0190 0.0785 -0.3563 +70045TIP3 H121742 6.089 4.492 11.833 0.3957 0.8385 0.1892 +70045TIP3 H221743 5.957 4.526 11.767 0.0618 -0.3340 0.2198 +70046TIP3 OH221744 4.263 3.752 12.838 0.1216 -0.0478 0.2591 +70046TIP3 H121745 4.172 3.730 12.818 -0.0204 -0.3078 1.1437 +70046TIP3 H221746 4.281 3.832 12.787 -0.3696 -0.3973 -0.4690 +70047TIP3 OH221747 1.312 3.996 10.225 0.5182 0.0308 -0.6317 +70047TIP3 H121748 1.230 4.006 10.177 -1.1258 -2.0177 1.5055 +70047TIP3 H221749 1.362 3.931 10.175 0.3876 0.4829 -1.3637 +70048TIP3 OH221750 10.472 0.460 9.961 -0.1291 0.1937 -0.3751 +70048TIP3 H121751 10.395 0.510 9.936 -0.6283 -0.1628 0.4303 +70048TIP3 H221752 10.507 0.427 9.878 -1.5172 -0.6149 -0.6599 +70049TIP3 OH221753 1.149 1.937 9.570 -0.4704 -0.7641 0.1251 +70049TIP3 H121754 1.096 1.857 9.568 -0.0489 -1.1177 1.8750 +70049TIP3 H221755 1.140 1.970 9.659 2.4205 -0.9614 0.5902 +70050TIP3 OH221756 8.212 4.218 13.852 0.0046 0.2134 0.5475 +70050TIP3 H121757 8.127 4.237 13.812 1.3608 0.6024 -2.4486 +70050TIP3 H221758 8.211 4.123 13.866 -0.9981 0.2502 0.8115 +70051TIP3 OH221759 7.084 11.285 10.541 0.0676 0.1607 0.1942 +70051TIP3 H121760 7.056 11.195 10.525 1.7075 -0.4632 0.6771 +70051TIP3 H221761 7.007 11.327 10.580 -0.9868 -0.7848 -0.7940 +70052TIP3 OH221762 2.230 9.407 14.998 -0.2313 0.7593 0.2395 +70052TIP3 H121763 2.301 9.409 15.061 -1.5986 1.5930 1.8346 +70052TIP3 H221764 2.156 9.369 15.045 -0.6759 -0.7833 -1.5998 +70053TIP3 OH221765 10.737 2.388 13.502 0.1508 -0.5331 -0.0120 +70053TIP3 H121766 10.645 2.365 13.487 0.0007 0.3541 -0.5169 +70053TIP3 H221767 10.777 2.306 13.531 -0.6195 -1.1424 -0.6000 +70054TIP3 OH221768 4.510 10.600 13.521 0.4159 0.3668 -0.5368 +70054TIP3 H121769 4.570 10.527 13.505 -0.8930 -0.8172 -0.2584 +70054TIP3 H221770 4.441 10.588 13.456 -0.1700 0.9560 -0.0369 +70055TIP3 OH221771 5.626 0.313 14.921 -0.5329 -0.0996 -0.6278 +70055TIP3 H121772 5.593 0.382 14.978 3.1539 0.5539 0.9981 +70055TIP3 H221773 5.687 0.357 14.862 -0.0856 -1.6047 -1.3484 +70056TIP3 OH221774 1.123 5.978 9.620 0.4343 -0.1796 0.0257 +70056TIP3 H121775 1.169 5.963 9.703 -3.7665 -0.5680 2.5761 +70056TIP3 H221776 1.116 6.073 9.613 -0.4536 -0.1481 1.0088 +70057TIP3 OH221777 9.648 9.311 10.528 0.6531 0.2043 0.2664 +70057TIP3 H121778 9.670 9.400 10.555 1.5871 0.2551 -0.5900 +70057TIP3 H221779 9.589 9.323 10.453 1.2965 0.1335 -0.2678 +70058TIP3 OH221780 7.508 4.358 7.754 -0.1124 0.1741 0.0760 +70058TIP3 H121781 7.512 4.352 7.850 -0.5366 -0.8470 0.0415 +70058TIP3 H221782 7.470 4.275 7.726 0.3797 0.2920 -1.0098 +70059TIP3 OH221783 0.321 3.944 9.734 -0.0888 0.0168 -0.1879 +70059TIP3 H121784 0.302 3.952 9.641 1.5580 0.6584 -0.5140 +70059TIP3 H221785 0.266 4.011 9.776 0.0818 0.5781 -0.8501 +70060TIP3 OH221786 7.655 8.776 13.696 -0.2716 0.3753 -0.1133 +70060TIP3 H121787 7.667 8.833 13.772 -0.1777 0.0816 0.0965 +70060TIP3 H221788 7.595 8.708 13.727 0.1927 -0.0481 -0.1358 +70061TIP3 OH221789 4.581 4.129 12.471 0.1185 -0.3918 -0.0668 +70061TIP3 H121790 4.520 4.201 12.454 -2.6587 -2.3830 0.7251 +70061TIP3 H221791 4.588 4.126 12.567 0.8357 -0.6960 -0.1249 +70062TIP3 OH221792 8.470 8.783 10.559 0.3306 0.5928 -0.7619 +70062TIP3 H121793 8.455 8.838 10.636 -0.7220 -0.8271 0.1011 +70062TIP3 H221794 8.399 8.804 10.499 -0.3425 -0.1131 -0.2355 +70063TIP3 OH221795 5.925 10.797 15.048 -0.8872 0.0220 -0.7560 +70063TIP3 H121796 6.009 10.756 15.073 -0.4915 1.4490 0.3651 +70063TIP3 H221797 5.859 10.736 15.080 -0.3029 -0.2849 -0.1038 +70064TIP3 OH221798 10.189 8.189 9.583 0.8516 0.2638 -0.5811 +70064TIP3 H121799 10.122 8.201 9.516 0.2489 -1.7185 -0.3914 +70064TIP3 H221800 10.257 8.137 9.541 1.5187 0.8635 -0.2716 +70065TIP3 OH221801 6.920 2.220 11.486 0.2950 -0.0905 -0.0127 +70065TIP3 H121802 6.961 2.144 11.529 -0.9199 -1.5913 -1.3603 +70065TIP3 H221803 6.848 2.244 11.544 0.3374 -0.3539 0.1529 +70066TIP3 OH221804 2.972 10.642 10.225 0.4407 -0.5471 0.1775 +70066TIP3 H121805 3.041 10.626 10.161 1.8594 0.0708 1.4838 +70066TIP3 H221806 3.009 10.706 10.285 -1.7215 0.7182 0.2744 +70067TIP3 OH221807 6.310 0.114 9.557 0.5040 0.9217 -0.0649 +70067TIP3 H121808 6.219 0.087 9.545 0.1768 1.5231 0.9320 +70067TIP3 H221809 6.327 0.102 9.650 1.4446 0.8433 -0.2370 +70068TIP3 OH221810 3.413 4.957 8.787 0.5068 -0.3649 -0.3233 +70068TIP3 H121811 3.411 4.890 8.719 -0.0376 0.4872 -1.1633 +70068TIP3 H221812 3.505 4.963 8.811 0.8120 -0.2053 -1.4707 +70069TIP3 OH221813 2.371 1.827 11.957 -0.3140 -0.6148 -0.1928 +70069TIP3 H121814 2.449 1.782 11.923 -0.1254 -0.3859 -0.0657 +70069TIP3 H221815 2.370 1.911 11.912 -1.9151 -1.5798 -2.1463 +70070TIP3 OH221816 8.002 8.502 13.195 0.4968 -0.0383 1.2365 +70070TIP3 H121817 8.083 8.526 13.240 0.0722 2.5329 0.7779 +70070TIP3 H221818 7.933 8.518 13.260 0.2099 -0.7710 1.1301 +70071TIP3 OH221819 9.940 7.040 9.159 -0.0313 -0.1219 0.3222 +70071TIP3 H121820 9.865 7.090 9.192 0.1503 0.4142 -0.0709 +70071TIP3 H221821 10.000 7.106 9.125 -0.3053 -0.6679 -1.2962 +70072TIP3 OH221822 8.922 9.930 13.539 0.5349 0.1353 -0.3792 +70072TIP3 H121823 8.876 10.002 13.496 0.7005 0.0986 -0.6189 +70072TIP3 H221824 9.013 9.959 13.544 0.4870 0.2189 0.1150 +70073TIP3 OH221825 2.377 3.870 13.522 0.3349 -0.5449 -0.2903 +70073TIP3 H121826 2.361 3.775 13.522 -0.8842 -0.3636 -0.6952 +70073TIP3 H221827 2.290 3.909 13.522 0.8228 0.5939 0.2581 +70074TIP3 OH221828 5.040 7.839 10.802 -0.2870 0.1256 -0.5608 +70074TIP3 H121829 5.104 7.816 10.735 -0.8340 1.6559 -1.6790 +70074TIP3 H221830 5.061 7.930 10.824 -1.7187 0.4860 -0.5735 +70075TIP3 OH221831 6.416 7.233 15.520 -0.0383 -0.1206 0.2592 +70075TIP3 H121832 6.441 7.251 15.429 1.2550 0.0797 0.6393 +70075TIP3 H221833 6.332 7.277 15.531 1.1928 2.4380 0.0227 +70076TIP3 OH221834 0.787 0.576 9.726 -0.0433 -0.3776 -0.2781 +70076TIP3 H121835 0.848 0.502 9.726 0.3456 -0.0659 -0.5068 +70076TIP3 H221836 0.804 0.621 9.643 -1.1790 -0.7514 -0.7351 +70077TIP3 OH221837 5.774 9.989 9.361 -0.4207 0.3945 0.0305 +70077TIP3 H121838 5.817 10.069 9.333 0.8573 -0.5712 -0.9220 +70077TIP3 H221839 5.837 9.919 9.339 -1.1298 -0.7951 1.5664 +70078TIP3 OH221840 5.266 4.756 12.842 -0.1306 0.6007 -0.0192 +70078TIP3 H121841 5.262 4.852 12.842 -0.5099 0.6804 2.7887 +70078TIP3 H221842 5.349 4.736 12.885 -0.2668 -0.3380 -0.1632 +70079TIP3 OH221843 1.233 6.763 14.947 0.1485 0.0683 -0.1009 +70079TIP3 H121844 1.138 6.750 14.943 -0.0312 1.3605 -0.4684 +70079TIP3 H221845 1.247 6.814 15.027 0.8418 -2.2380 1.3605 +70080TIP3 OH221846 4.911 2.287 14.021 0.1622 -0.0202 -0.3291 +70080TIP3 H121847 4.987 2.344 14.034 0.9079 -0.9156 -0.6816 +70080TIP3 H221848 4.945 2.198 14.032 -1.1589 -0.3977 1.0873 +70081TIP3 OH221849 9.060 4.322 10.742 0.3696 -0.5254 -0.2919 +70081TIP3 H121850 9.013 4.254 10.693 0.3333 0.2008 -1.2897 +70081TIP3 H221851 9.120 4.273 10.798 1.3313 -1.3930 -1.9782 +70082TIP3 OH221852 11.073 4.586 9.176 -0.6090 -0.1786 0.0650 +70082TIP3 H121853 11.145 4.528 9.204 -1.4577 -0.2569 2.3145 +70082TIP3 H221854 11.112 4.673 9.173 -0.5920 -0.0631 2.2915 +70083TIP3 OH221855 5.155 6.218 9.590 -0.6713 0.2912 0.0311 +70083TIP3 H121856 5.067 6.241 9.620 -0.3495 0.1803 1.1094 +70083TIP3 H221857 5.166 6.266 9.508 -1.7133 0.3425 -0.0903 +70084TIP3 OH221858 9.268 0.622 14.623 -0.3167 0.1039 -0.2024 +70084TIP3 H121859 9.255 0.693 14.561 -1.5468 0.5194 0.4867 +70084TIP3 H221860 9.347 0.646 14.672 -0.8424 1.1324 0.1729 +70085TIP3 OH221861 2.698 10.543 14.091 0.5888 -0.8187 -0.4725 +70085TIP3 H121862 2.738 10.563 14.007 1.1295 -1.4423 -0.3772 +70085TIP3 H221863 2.628 10.481 14.071 -0.1686 0.0457 -0.6045 +70086TIP3 OH221864 0.092 10.655 11.452 -0.5097 0.5043 -0.5854 +70086TIP3 H121865 0.088 10.729 11.512 -0.0410 1.6172 -1.8847 +70086TIP3 H221866 0.058 10.581 11.503 0.3917 1.2709 1.2171 +70087TIP3 OH221867 5.989 7.516 9.756 -0.4558 -0.2786 -0.5266 +70087TIP3 H121868 5.988 7.485 9.847 1.6236 -1.3842 -0.8266 +70087TIP3 H221869 6.049 7.590 9.756 -0.5863 -0.1674 -0.9734 +70088TIP3 OH221870 8.865 4.856 8.252 -0.1526 -0.5540 0.2716 +70088TIP3 H121871 8.794 4.798 8.225 0.0862 -0.4422 -0.6252 +70088TIP3 H221872 8.945 4.807 8.231 0.0629 -0.8574 1.6578 +70089TIP3 OH221873 6.950 8.376 15.389 0.6835 0.1485 -0.1592 +70089TIP3 H121874 7.000 8.303 15.425 1.6437 1.5055 1.4012 +70089TIP3 H221875 6.988 8.389 15.302 3.0299 0.9843 0.8809 +70090TIP3 OH221876 0.263 10.273 8.925 -0.6085 0.0089 0.1516 +70090TIP3 H121877 0.248 10.204 8.860 -1.3657 0.3907 -0.0846 +70090TIP3 H221878 0.177 10.286 8.966 -0.2136 0.0160 0.9865 +70091TIP3 OH221879 8.008 5.976 10.461 -0.0039 0.0968 -0.2693 +70091TIP3 H121880 8.099 5.955 10.440 0.7372 1.1275 1.6995 +70091TIP3 H221881 7.963 5.892 10.463 1.2535 -0.5815 0.2239 +70092TIP3 OH221882 0.866 6.679 13.683 0.0069 0.2970 0.3809 +70092TIP3 H121883 0.930 6.667 13.753 -0.4120 1.6861 1.0401 +70092TIP3 H221884 0.782 6.654 13.721 0.0330 -0.8657 -0.2718 +70093TIP3 OH221885 9.506 3.262 9.005 -0.3301 -0.1081 -0.2660 +70093TIP3 H121886 9.576 3.324 9.027 -0.7502 0.1766 0.3054 +70093TIP3 H221887 9.517 3.191 9.069 -1.1594 0.4122 0.4800 +70094TIP3 OH221888 2.593 5.089 12.171 -0.0562 0.2387 -0.2597 +70094TIP3 H121889 2.641 5.149 12.229 0.3459 -2.2626 2.2363 +70094TIP3 H221890 2.519 5.140 12.139 0.7514 2.3275 1.0179 +70095TIP3 OH221891 1.810 11.309 9.858 -0.1292 -1.0068 -0.5585 +70095TIP3 H121892 1.715 11.303 9.847 -0.1519 -0.4062 -0.7406 +70095TIP3 H221893 1.828 11.403 9.863 0.2225 -1.1473 1.7737 +70096TIP3 OH221894 6.053 6.880 12.810 0.2568 0.4422 -0.0137 +70096TIP3 H121895 5.972 6.864 12.858 0.6327 -1.0020 0.1967 +70096TIP3 H221896 6.080 6.968 12.835 -0.9097 0.6916 0.3994 +70097TIP3 OH221897 7.113 2.635 11.641 -0.1848 0.3226 0.7250 +70097TIP3 H121898 7.161 2.700 11.591 0.0221 0.2822 0.8696 +70097TIP3 H221899 7.072 2.579 11.575 1.1162 -0.4967 0.5760 +70098TIP3 OH221900 4.474 10.418 8.859 -0.0570 -0.0411 -0.0775 +70098TIP3 H121901 4.398 10.442 8.911 0.6213 -0.7299 1.2719 +70098TIP3 H221902 4.523 10.357 8.914 1.0034 -0.3236 -1.2807 +70099TIP3 OH221903 2.475 0.488 8.359 -0.0398 -0.1105 -0.2447 +70099TIP3 H121904 2.509 0.577 8.368 0.8099 -0.5754 1.4273 +70099TIP3 H221905 2.465 0.457 8.449 1.0344 -2.2246 -0.8097 +70100TIP3 OH221906 0.111 2.753 11.099 0.2653 0.7702 -0.1146 +70100TIP3 H121907 0.080 2.665 11.081 -0.4889 1.0887 -0.4112 +70100TIP3 H221908 0.205 2.743 11.113 0.5057 0.1747 -1.9233 +70101TIP3 OH221909 5.366 5.908 13.823 0.5006 -0.3108 0.1101 +70101TIP3 H121910 5.420 5.835 13.853 0.8576 -0.0668 0.0642 +70101TIP3 H221911 5.321 5.939 13.902 -1.0506 -1.7131 -0.1584 +70102TIP3 OH221912 4.286 0.812 7.768 0.4998 -0.3048 0.5080 +70102TIP3 H121913 4.296 0.906 7.754 -1.1907 -0.1621 0.0929 +70102TIP3 H221914 4.376 0.779 7.767 1.4189 1.6202 3.3353 +70103TIP3 OH221915 4.251 8.812 14.354 -0.0290 -0.4501 0.0931 +70103TIP3 H121916 4.186 8.743 14.372 -0.1764 -0.4040 -0.2648 +70103TIP3 H221917 4.296 8.824 14.438 -0.8048 -0.1443 0.4733 +70104TIP3 OH221918 2.837 6.833 12.021 0.2210 0.1768 0.0580 +70104TIP3 H121919 2.829 6.758 11.962 2.2742 2.0699 -2.8781 +70104TIP3 H221920 2.769 6.894 11.992 1.4469 1.2515 -0.6924 +70105TIP3 OH221921 5.008 9.676 15.143 -0.2486 -0.0095 0.6310 +70105TIP3 H121922 5.079 9.614 15.156 0.5821 0.9122 0.6474 +70105TIP3 H221923 4.949 9.634 15.080 -0.0248 -1.0467 1.0973 +70106TIP3 OH221924 10.290 6.147 15.507 0.0976 -0.0394 0.7088 +70106TIP3 H121925 10.341 6.197 15.443 -1.1229 -0.9466 -1.0549 +70106TIP3 H221926 10.345 6.072 15.529 -0.0994 -0.5973 -0.5867 +70107TIP3 OH221927 1.792 11.571 14.686 0.2623 -0.5259 0.2634 +70107TIP3 H121928 1.817 11.561 14.778 1.0256 -0.0581 0.1217 +70107TIP3 H221929 1.840 11.501 14.641 -1.0720 -1.5446 0.3622 +70108TIP3 OH221930 7.825 3.386 12.618 -0.1729 -0.0193 0.7184 +70108TIP3 H121931 7.841 3.393 12.713 0.4242 0.2040 0.6033 +70108TIP3 H221932 7.757 3.320 12.611 1.1133 -1.4632 1.1968 +70109TIP3 OH221933 6.175 4.249 13.380 -0.6031 -0.1880 -0.1307 +70109TIP3 H121934 6.147 4.228 13.292 -0.6758 0.5883 -0.3005 +70109TIP3 H221935 6.200 4.165 13.419 -1.5330 -0.6609 -0.5457 +70110TIP3 OH221936 11.304 5.440 12.611 -0.1249 0.4325 -0.1726 +70110TIP3 H121937 11.336 5.440 12.701 1.5393 -0.5725 -0.7325 +70110TIP3 H221938 11.282 5.532 12.593 0.0270 0.7265 1.0672 +70111TIP3 OH221939 8.746 1.512 14.457 -0.0684 -0.1581 -0.2473 +70111TIP3 H121940 8.797 1.591 14.478 -0.1581 -0.1368 -0.1098 +70111TIP3 H221941 8.803 1.439 14.481 -0.5538 -0.1410 1.0254 +70112TIP3 OH221942 8.543 10.683 12.807 0.0600 0.2657 -0.2647 +70112TIP3 H121943 8.576 10.772 12.795 -0.1827 0.8838 2.9255 +70112TIP3 H221944 8.613 10.637 12.853 -0.4187 -0.7564 -0.5278 +70113TIP3 OH221945 4.386 6.746 8.248 -0.2416 -0.2735 0.3463 +70113TIP3 H121946 4.467 6.695 8.241 -0.6996 -0.8799 -0.7228 +70113TIP3 H221947 4.326 6.690 8.297 -0.5463 -0.5075 -0.2918 +70114TIP3 OH221948 9.723 7.565 11.746 -0.3034 -0.4490 0.0470 +70114TIP3 H121949 9.793 7.629 11.743 -0.1304 -0.5039 1.6632 +70114TIP3 H221950 9.649 7.611 11.786 -0.2258 -1.1808 1.0850 +70115TIP3 OH221951 9.398 1.181 15.557 -0.6187 0.7257 0.3068 +70115TIP3 H121952 9.366 1.271 15.560 0.3012 1.0403 1.5664 +70115TIP3 H221953 9.437 1.167 15.643 -0.8896 -0.9419 0.1882 +70116TIP3 OH221954 2.147 5.187 10.448 -0.2833 -0.1828 -0.0982 +70116TIP3 H121955 2.173 5.251 10.383 -0.2295 0.2911 0.3816 +70116TIP3 H221956 2.155 5.102 10.404 1.1575 0.0104 -0.2711 +70117TIP3 OH221957 10.337 11.113 10.169 -0.0091 -0.1131 -0.0016 +70117TIP3 H121958 10.405 11.049 10.189 0.8334 0.4369 -0.9670 +70117TIP3 H221959 10.382 11.198 10.175 -0.9903 0.3699 0.8226 +70118TIP3 OH221960 4.256 5.243 14.439 -0.3215 -0.4227 0.3584 +70118TIP3 H121961 4.173 5.289 14.436 0.8168 1.7955 -2.0412 +70118TIP3 H221962 4.280 5.239 14.531 -2.5636 -0.2028 0.9854 +70119TIP3 OH221963 9.038 2.031 16.135 -0.3878 -0.3866 0.3142 +70119TIP3 H121964 9.045 2.124 16.113 -1.3862 -0.6429 -1.3132 +70119TIP3 H221965 9.127 1.997 16.127 -0.2400 0.1605 -0.4983 +70120TIP3 OH221966 10.677 9.829 10.032 -0.1806 0.5963 0.1008 +70120TIP3 H121967 10.711 9.916 10.052 -1.4368 1.0265 0.5296 +70120TIP3 H221968 10.582 9.843 10.023 -0.1320 -0.2821 -2.4252 +70121TIP3 OH221969 5.104 0.065 12.677 0.5189 -0.3492 0.3448 +70121TIP3 H121970 5.099 0.160 12.683 1.3174 -0.3915 2.2088 +70121TIP3 H221971 5.097 0.047 12.583 -1.3890 1.4173 0.0675 +70122TIP3 OH221972 5.781 7.959 14.176 0.3145 -0.5148 -0.1879 +70122TIP3 H121973 5.730 7.968 14.257 2.9845 -0.2166 1.6170 +70122TIP3 H221974 5.773 8.044 14.133 -2.2531 -1.1122 -1.0334 +70123TIP3 OH221975 6.957 5.892 8.747 -0.1998 -0.2812 -0.0702 +70123TIP3 H121976 6.866 5.895 8.776 -0.7667 -1.5288 -1.6046 +70123TIP3 H221977 7.006 5.939 8.816 -1.8561 -0.3695 1.2188 +70124TIP3 OH221978 8.776 3.616 10.682 -0.1080 -0.0797 -0.3268 +70124TIP3 H121979 8.719 3.632 10.757 2.1608 -0.3064 1.5702 +70124TIP3 H221980 8.809 3.527 10.696 1.6890 0.5127 -0.6347 +70125TIP3 OH221981 10.452 9.876 10.987 0.3908 0.0792 -0.3950 +70125TIP3 H121982 10.412 9.793 11.013 -1.1390 1.6182 2.7799 +70125TIP3 H221983 10.543 9.869 11.016 0.9279 -1.2873 -2.2922 +70126TIP3 OH221984 8.372 10.021 15.511 0.5651 0.2132 0.2133 +70126TIP3 H121985 8.344 10.113 15.511 0.5092 0.2052 -0.9314 +70126TIP3 H221986 8.461 10.023 15.476 1.5439 0.0728 2.4658 +70127TIP3 OH221987 6.300 6.522 13.285 0.0635 0.2395 0.9478 +70127TIP3 H121988 6.367 6.527 13.216 -0.1370 2.0040 0.8250 +70127TIP3 H221989 6.289 6.429 13.301 -1.9477 -0.4951 -3.4085 +70128TIP3 OH221990 8.931 4.651 13.968 -0.2733 -0.7494 -0.5335 +70128TIP3 H121991 8.873 4.576 13.985 -0.4051 -0.8360 -1.3458 +70128TIP3 H221992 9.014 4.627 14.009 -0.3846 -1.2431 -0.5911 +70129TIP3 OH221993 3.909 0.077 12.767 0.1428 -0.3482 -0.1208 +70129TIP3 H121994 3.952 0.091 12.682 0.8601 0.6940 0.3764 +70129TIP3 H221995 3.967 0.122 12.830 -1.0315 0.0023 0.7477 +70130TIP3 OH221996 0.815 0.945 10.199 0.4161 -0.4437 0.1132 +70130TIP3 H121997 0.840 0.906 10.115 -1.1839 0.1823 -0.7039 +70130TIP3 H221998 0.839 1.037 10.191 -2.6843 0.3880 -1.0553 +70131TIP3 OH221999 2.926 7.229 8.659 0.2340 -0.3251 0.5687 +70131TIP3 H122000 2.960 7.168 8.724 -0.1524 1.2085 2.2876 +70131TIP3 H222001 2.998 7.240 8.596 0.8691 -1.3110 1.0987 +70132TIP3 OH222002 2.057 6.403 10.178 0.0411 -0.3015 -0.1396 +70132TIP3 H122003 2.018 6.490 10.179 -1.4792 -0.9207 1.8818 +70132TIP3 H222004 2.022 6.362 10.099 -0.1214 0.5407 -0.5162 +70133TIP3 OH222005 0.580 9.908 11.090 0.3348 -0.4171 0.3892 +70133TIP3 H122006 0.656 9.892 11.146 -0.4764 0.2354 1.7423 +70133TIP3 H222007 0.612 9.970 11.024 2.1658 -3.5412 -1.9515 +70134TIP3 OH222008 9.278 1.980 13.265 -0.1767 -0.1304 -0.1730 +70134TIP3 H122009 9.335 2.038 13.214 1.3424 -0.3732 1.1655 +70134TIP3 H222010 9.296 1.893 13.230 -2.4698 0.0841 -2.1926 +70135TIP3 OH222011 0.636 0.570 14.605 -0.3713 -0.5549 0.0430 +70135TIP3 H122012 0.617 0.599 14.516 1.3441 0.7554 0.0560 +70135TIP3 H222013 0.623 0.475 14.602 1.2633 -0.8026 -2.0886 +70136TIP3 OH222014 2.314 10.775 10.912 0.3419 0.1775 -0.5705 +70136TIP3 H122015 2.378 10.739 10.972 1.3786 0.3426 -1.5320 +70136TIP3 H222016 2.365 10.799 10.834 -0.7115 1.2959 -0.9597 +70137TIP3 OH222017 5.496 9.327 13.307 0.5581 0.2250 0.0503 +70137TIP3 H122018 5.437 9.268 13.355 0.1703 -0.7467 -1.5724 +70137TIP3 H222019 5.472 9.316 13.215 2.4133 0.8060 -0.5384 +70138TIP3 OH222020 3.931 6.270 11.650 0.6875 -0.7317 0.1980 +70138TIP3 H122021 3.866 6.327 11.692 1.0342 0.2559 -0.5672 +70138TIP3 H222022 4.011 6.322 11.650 0.9269 -1.0845 -0.8279 +70139TIP3 OH222023 9.368 10.823 16.475 0.1399 -0.3978 -0.4408 +70139TIP3 H122024 9.452 10.779 16.489 0.3387 -0.5458 -1.9650 +70139TIP3 H222025 9.302 10.760 16.503 0.4664 -1.3089 -1.6328 +70140TIP3 OH222026 9.984 3.808 10.652 0.6572 1.0417 -0.1382 +70140TIP3 H122027 9.914 3.792 10.589 -0.3406 -0.2831 1.2231 +70140TIP3 H222028 10.051 3.854 10.602 -0.2267 0.3722 -2.0578 +70141TIP3 OH222029 2.421 1.698 14.741 -0.3095 0.5165 -0.5102 +70141TIP3 H122030 2.438 1.622 14.684 -2.6914 0.9201 -1.8936 +70141TIP3 H222031 2.446 1.668 14.829 1.8853 -0.7124 -1.4908 +70142TIP3 OH222032 6.892 3.352 15.135 0.4042 -0.3396 -0.7477 +70142TIP3 H122033 6.978 3.323 15.166 -0.1215 -1.9337 -0.7117 +70142TIP3 H222034 6.898 3.345 15.040 -0.2769 -2.3616 -0.6912 +70143TIP3 OH222035 9.418 7.417 7.159 -0.1182 -0.2976 -0.6344 +70143TIP3 H122036 9.328 7.390 7.179 0.2690 -0.8846 0.4198 +70143TIP3 H222037 9.410 7.507 7.128 -1.1468 -0.6018 -1.3172 +70144TIP3 OH222038 8.911 6.918 8.364 0.3594 0.2173 -0.0665 +70144TIP3 H122039 8.893 6.827 8.341 0.3784 0.2376 -0.1635 +70144TIP3 H222040 8.876 6.969 8.291 0.3708 0.2860 -0.0246 +70145TIP3 OH222041 8.222 10.226 15.018 -0.0016 -0.3765 -0.1658 +70145TIP3 H122042 8.289 10.280 14.975 -0.4914 -0.9095 -1.6965 +70145TIP3 H222043 8.255 10.212 15.106 3.0906 -2.4634 -1.4815 +70146TIP3 OH222044 5.313 4.118 8.296 0.4467 0.0299 0.4022 +70146TIP3 H122045 5.238 4.092 8.243 -0.5686 2.1539 0.6718 +70146TIP3 H222046 5.283 4.108 8.387 1.1768 -0.8949 0.5539 +70147TIP3 OH222047 11.478 4.446 15.525 0.2087 0.3292 0.4344 +70147TIP3 H122048 11.384 4.436 15.509 -0.5616 1.7744 3.4436 +70147TIP3 H222049 11.507 4.360 15.555 0.0916 -0.3535 -1.2967 +70148TIP3 OH222050 5.013 6.285 11.082 0.2403 -0.2280 0.4822 +70148TIP3 H122051 5.005 6.290 10.987 0.9211 -1.8574 0.2991 +70148TIP3 H222052 5.009 6.376 11.112 -1.6297 0.2233 -0.9446 +70149TIP3 OH222053 0.433 4.509 12.999 0.1607 -0.2259 -0.3800 +70149TIP3 H122054 0.407 4.419 12.983 1.1628 -0.5167 -0.4573 +70149TIP3 H222055 0.524 4.514 12.968 1.1227 0.0226 2.2394 +70150TIP3 OH222056 7.037 5.860 8.227 0.3757 0.4566 0.0373 +70150TIP3 H122057 7.073 5.845 8.139 -1.3644 -0.7146 -0.5239 +70150TIP3 H222058 7.064 5.950 8.248 0.8775 0.7551 -1.6633 +70151TIP3 OH222059 6.585 10.574 13.202 -0.4145 -0.3651 0.3618 +70151TIP3 H122060 6.544 10.491 13.227 -1.2947 0.4584 1.7976 +70151TIP3 H222061 6.660 10.583 13.261 0.6043 -0.8129 -0.7992 +70152TIP3 OH222062 2.134 2.670 9.121 -0.4919 0.3403 -0.2070 +70152TIP3 H122063 2.099 2.637 9.204 2.1454 -1.8579 0.1870 +70152TIP3 H222064 2.155 2.761 9.139 -1.8416 0.4640 0.8825 +70153TIP3 OH222065 4.828 1.674 16.052 0.8696 0.1541 -0.2682 +70153TIP3 H122066 4.832 1.769 16.041 0.0132 0.0401 -1.8221 +70153TIP3 H222067 4.880 1.639 15.980 -0.2901 -0.5792 -0.7799 +70154TIP3 OH222068 10.590 2.794 13.262 -0.2299 -1.0036 0.2547 +70154TIP3 H122069 10.593 2.734 13.188 -0.4201 -1.8637 0.9275 +70154TIP3 H222070 10.682 2.816 13.278 -0.2226 -0.4360 -0.5259 +70155TIP3 OH222071 9.216 0.623 10.058 0.0962 -0.1867 0.2145 +70155TIP3 H122072 9.279 0.694 10.046 -0.3166 -0.0037 -1.0098 +70155TIP3 H222073 9.261 0.545 10.026 -0.0098 -0.2027 0.1044 +70156TIP3 OH222074 8.731 1.076 13.594 -0.0899 -0.6989 0.0156 +70156TIP3 H122075 8.818 1.117 13.605 -0.4022 -0.3474 1.4351 +70156TIP3 H222076 8.718 1.027 13.675 -1.0566 -1.0650 -0.3534 +70157TIP3 OH222077 4.437 3.109 9.983 0.2572 -0.0983 0.0625 +70157TIP3 H122078 4.359 3.059 9.960 -0.2363 1.5775 -2.3460 +70157TIP3 H222079 4.409 3.167 10.054 0.2078 -1.5442 1.2677 +70158TIP3 OH222080 0.684 5.819 12.143 -0.3680 0.4787 0.6436 +70158TIP3 H122081 0.634 5.744 12.175 1.4403 -0.4860 1.3533 +70158TIP3 H222082 0.758 5.826 12.203 -0.0394 2.3320 0.0889 +70159TIP3 OH222083 8.182 7.370 14.755 0.4754 -0.4250 0.1955 +70159TIP3 H122084 8.152 7.416 14.676 -0.4082 -0.6714 0.3696 +70159TIP3 H222085 8.202 7.440 14.817 -1.5477 -0.2226 0.7097 +70160TIP3 OH222086 5.751 11.598 14.628 -0.5511 -0.1787 -0.2867 +70160TIP3 H122087 5.737 11.693 14.631 -1.1830 -0.2358 -1.2017 +70160TIP3 H222088 5.671 11.561 14.665 -0.0271 -0.3498 0.7032 +70161TIP3 OH222089 8.319 1.543 9.423 -0.0059 0.4449 0.2684 +70161TIP3 H122090 8.228 1.572 9.422 -0.1021 0.2396 -2.2984 +70161TIP3 H222091 8.315 1.449 9.409 0.5867 0.6248 -1.4108 +70162TIP3 OH222092 1.472 9.613 10.104 -1.0173 0.2078 0.2903 +70162TIP3 H122093 1.529 9.578 10.173 0.6700 -0.4562 -1.3251 +70162TIP3 H222094 1.440 9.535 10.059 -1.4458 0.6360 -0.1518 +70163TIP3 OH222095 4.697 5.796 14.429 -0.8555 -0.1801 0.0369 +70163TIP3 H122096 4.697 5.767 14.337 2.1406 -0.2387 -0.0601 +70163TIP3 H222097 4.770 5.748 14.469 -0.5310 1.6410 1.8044 +70164TIP3 OH222098 11.128 8.713 12.090 -0.0706 0.2717 -0.0186 +70164TIP3 H122099 11.063 8.662 12.138 0.2148 1.0004 1.1817 +70164TIP3 H222100 11.090 8.801 12.083 -1.0079 -0.2581 -2.9425 +70165TIP3 OH222101 2.007 1.060 13.895 0.2328 0.3249 -0.2295 +70165TIP3 H122102 2.020 1.101 13.810 1.6408 -1.8201 -1.1561 +70165TIP3 H222103 1.927 1.008 13.885 0.2402 0.3016 -0.1714 +70166TIP3 OH222104 7.640 7.316 9.679 -0.4306 -0.3627 0.6118 +70166TIP3 H122105 7.641 7.296 9.773 0.4793 0.7940 0.8749 +70166TIP3 H222106 7.548 7.314 9.655 -0.6435 -1.0372 1.4562 +70167TIP3 OH222107 11.375 9.418 12.904 -0.2355 -0.1760 -0.0689 +70167TIP3 H122108 11.409 9.470 12.831 0.3409 -1.2386 -0.5721 +70167TIP3 H222109 11.377 9.478 12.978 0.0266 0.6490 -0.7213 +70168TIP3 OH222110 10.476 0.378 8.513 -0.3163 0.2454 0.2815 +70168TIP3 H122111 10.511 0.464 8.537 0.2603 0.7302 -2.0606 +70168TIP3 H222112 10.395 0.397 8.466 0.1808 -0.4180 -0.8842 +70169TIP3 OH222113 9.182 8.658 14.582 -0.1344 -0.2295 0.1352 +70169TIP3 H122114 9.185 8.667 14.487 0.9472 -1.7858 -0.0251 +70169TIP3 H222115 9.246 8.589 14.601 -3.4373 -3.2241 1.5316 +70170TIP3 OH222116 7.930 7.704 13.664 -0.3172 0.3168 0.1087 +70170TIP3 H122117 7.878 7.660 13.597 -0.9602 1.0085 0.1371 +70170TIP3 H222118 8.009 7.733 13.618 -1.1926 1.6607 -0.6124 +70171TIP3 OH222119 11.393 3.057 14.918 -0.2690 0.0061 0.4370 +70171TIP3 H122120 11.403 3.133 14.975 2.5704 0.0383 0.0398 +70171TIP3 H222121 11.426 2.984 14.969 0.3754 -0.3240 -0.4353 +70172TIP3 OH222122 2.776 11.445 10.845 0.3438 -0.1439 0.5760 +70172TIP3 H122123 2.768 11.535 10.877 -0.8249 0.0822 -0.2874 +70172TIP3 H222124 2.779 11.453 10.750 -2.2011 -1.1265 0.3433 +70173TIP3 OH222125 5.781 6.048 9.834 -0.3580 0.3939 0.4415 +70173TIP3 H122126 5.776 5.954 9.817 0.7563 0.1943 1.1365 +70173TIP3 H222127 5.777 6.088 9.747 -2.4049 -0.1877 0.2260 +70174TIP3 OH222128 1.746 8.103 11.569 0.2883 0.1206 0.1252 +70174TIP3 H122129 1.727 8.009 11.561 -0.2655 0.3689 -2.4315 +70174TIP3 H222130 1.770 8.130 11.480 0.5177 2.4093 0.8193 +70175TIP3 OH222131 5.913 4.555 9.555 -0.5194 -0.2304 0.2489 +70175TIP3 H122132 5.954 4.538 9.471 0.5421 -1.5120 0.9896 +70175TIP3 H222133 5.973 4.518 9.619 -0.4827 2.1614 1.7187 +70176TIP3 OH222134 11.247 1.469 13.475 -0.0574 0.0079 -1.0393 +70176TIP3 H122135 11.271 1.538 13.537 -0.8612 -0.5699 -0.0787 +70176TIP3 H222136 11.253 1.388 13.525 -3.7120 -0.2362 -0.7593 +70177TIP3 OH222137 8.790 8.117 15.638 0.2370 -0.7060 0.1577 +70177TIP3 H122138 8.858 8.108 15.571 0.9477 0.5815 0.6716 +70177TIP3 H222139 8.744 8.033 15.637 0.1275 -0.6774 -2.0443 +70178TIP3 OH222140 8.872 4.453 9.189 -0.2283 -0.4083 -0.2433 +70178TIP3 H122141 8.911 4.425 9.272 -0.8055 0.5530 0.3778 +70178TIP3 H222142 8.845 4.543 9.205 -2.0914 -0.8117 -0.8470 +70179TIP3 OH222143 7.154 0.160 15.145 0.0526 0.5614 -0.1505 +70179TIP3 H122144 7.093 0.087 15.139 -1.9441 2.0944 0.4467 +70179TIP3 H222145 7.156 0.197 15.057 0.7202 0.0738 -0.3472 +70180TIP3 OH222146 4.133 5.153 13.256 -0.2715 0.1132 0.4560 +70180TIP3 H122147 4.053 5.206 13.259 -0.0946 0.3576 0.9437 +70180TIP3 H222148 4.184 5.182 13.332 0.3238 0.0211 0.0957 +70181TIP3 OH222149 11.210 1.178 13.354 -0.1254 0.1205 0.1762 +70181TIP3 H122150 11.197 1.139 13.267 0.5772 0.8890 -0.2940 +70181TIP3 H222151 11.296 1.220 13.348 0.2471 -0.4342 1.4930 +70182TIP3 OH222152 3.158 6.085 6.949 -0.0490 0.1294 0.6336 +70182TIP3 H122153 3.175 6.130 6.866 1.4096 2.4464 2.0508 +70182TIP3 H222154 3.085 6.133 6.988 0.1870 -0.0399 1.2946 +70183TIP3 OH222155 11.445 5.461 12.853 -0.3970 -0.5493 -0.0111 +70183TIP3 H122156 11.445 5.368 12.874 0.3472 -0.4256 0.5952 +70183TIP3 H222157 11.538 5.486 12.854 -0.5562 0.1109 -0.5621 +70184TIP3 OH222158 2.465 2.658 12.431 -0.1164 -0.0460 0.3056 +70184TIP3 H122159 2.383 2.706 12.444 -0.1684 0.3131 -1.1844 +70184TIP3 H222160 2.532 2.725 12.429 -0.1486 -0.0143 -1.4266 +70185TIP3 OH222161 1.922 7.906 13.454 0.3105 0.5018 0.4294 +70185TIP3 H122162 1.996 7.858 13.493 0.3884 1.0758 1.0065 +70185TIP3 H222163 1.963 7.976 13.403 0.1858 0.1991 -0.0956 +70186TIP3 OH222164 3.712 1.911 11.444 -0.4500 0.3795 0.0884 +70186TIP3 H122165 3.637 1.901 11.385 -0.6963 0.9805 0.2915 +70186TIP3 H222166 3.686 1.980 11.505 -0.3243 -0.4484 1.1117 +70187TIP3 OH222167 9.834 5.867 14.535 -0.0508 0.0521 0.2077 +70187TIP3 H122168 9.769 5.800 14.517 0.5220 -0.8303 1.2594 +70187TIP3 H222169 9.783 5.947 14.548 -0.7918 -0.3033 -0.4388 +70188TIP3 OH222170 4.685 4.411 11.980 0.1453 0.0203 0.3250 +70188TIP3 H122171 4.595 4.411 12.012 0.3409 -0.1098 0.8834 +70188TIP3 H222172 4.738 4.411 12.060 0.6596 -2.5723 0.0447 +70189TIP3 OH222173 7.024 8.409 12.240 0.5673 0.3457 -0.5923 +70189TIP3 H122174 7.058 8.462 12.168 1.0813 0.0729 -0.5506 +70189TIP3 H222175 6.945 8.455 12.269 0.9651 1.0425 -0.6117 +70190TIP3 OH222176 7.644 9.100 12.616 -0.1400 -0.6132 -0.0105 +70190TIP3 H122177 7.567 9.078 12.564 -0.1602 -1.1979 0.2546 +70190TIP3 H222178 7.673 9.184 12.581 -0.3446 -0.8352 -0.7400 +70191TIP3 OH222179 1.287 6.921 15.149 -0.1751 0.3491 -0.3127 +70191TIP3 H122180 1.284 7.014 15.123 -0.7524 0.9318 1.6773 +70191TIP3 H222181 1.309 6.923 15.242 0.3908 -1.5631 -0.3656 +70192TIP3 OH222182 0.899 3.683 12.996 -0.0752 0.1780 0.2196 +70192TIP3 H122183 0.835 3.688 12.925 1.7809 -1.3187 -1.6851 +70192TIP3 H222184 0.914 3.774 13.022 -2.0082 0.6434 -0.1024 +70193TIP3 OH222185 5.022 11.395 11.600 -0.0197 0.4718 0.3836 +70193TIP3 H122186 5.027 11.486 11.572 -0.9305 0.4643 0.1660 +70193TIP3 H222187 5.057 11.395 11.689 0.0865 1.0152 0.3437 +70194TIP3 OH222188 6.972 0.542 14.380 0.4349 0.2713 0.1471 +70194TIP3 H122189 6.883 0.577 14.378 0.4396 0.2565 -0.6611 +70194TIP3 H222190 6.961 0.447 14.369 0.5958 0.3747 -1.0355 +70195TIP3 OH222191 0.313 1.362 9.263 0.0264 0.2238 0.4935 +70195TIP3 H122192 0.361 1.350 9.181 0.5697 1.1543 0.6673 +70195TIP3 H222193 0.379 1.350 9.331 -0.3728 -0.3052 0.7956 +70196TIP3 OH222194 11.219 0.540 13.872 0.4320 0.0063 0.0531 +70196TIP3 H122195 11.206 0.447 13.888 -0.9855 0.3349 1.0021 +70196TIP3 H222196 11.206 0.551 13.778 2.6943 -1.0390 -0.4370 +70197TIP3 OH222197 6.634 3.756 7.261 -0.0972 -0.2890 0.3938 +70197TIP3 H122198 6.587 3.835 7.231 -0.8587 -1.1308 -0.7031 +70197TIP3 H222199 6.696 3.737 7.191 0.7515 -0.1315 1.0960 +70198TIP3 OH222200 3.664 9.400 11.560 0.0960 -0.4359 0.4164 +70198TIP3 H122201 3.710 9.432 11.638 -0.7574 0.3109 0.6312 +70198TIP3 H222202 3.724 9.337 11.521 0.9464 -0.1005 1.1459 +70199TIP3 OH222203 1.036 6.531 9.469 -0.7970 -0.4496 0.3488 +70199TIP3 H122204 0.990 6.498 9.547 -1.5117 0.3115 0.2664 +70199TIP3 H222205 1.015 6.625 9.467 -0.4067 -0.3743 -0.5027 +70200TIP3 OH222206 7.567 1.120 13.426 -0.5819 -0.1454 -0.1572 +70200TIP3 H122207 7.531 1.206 13.408 0.0499 0.2670 0.5131 +70200TIP3 H222208 7.540 1.067 13.351 0.8701 1.1791 -1.6752 +70201TIP3 OH222209 8.251 10.190 9.429 0.3474 0.7077 -0.2589 +70201TIP3 H122210 8.253 10.095 9.439 0.2956 0.9008 1.9752 +70201TIP3 H222211 8.299 10.206 9.348 3.8670 -1.0097 1.2739 +70202TIP3 OH222212 2.775 3.803 12.915 0.2623 -0.3610 0.3204 +70202TIP3 H122213 2.768 3.870 12.847 0.5170 -1.4359 -0.8068 +70202TIP3 H222214 2.837 3.838 12.979 0.3862 0.4672 -0.2511 +70203TIP3 OH222215 0.267 1.511 10.698 -0.0224 0.0583 -0.1545 +70203TIP3 H122216 0.276 1.445 10.629 0.2352 -0.4280 0.3399 +70203TIP3 H222217 0.272 1.595 10.652 -3.1017 -0.2081 -1.2053 +70204TIP3 OH222218 7.474 1.367 13.369 0.3013 0.3245 0.5102 +70204TIP3 H122219 7.436 1.405 13.449 0.9314 0.8013 0.5914 +70204TIP3 H222220 7.414 1.395 13.299 0.0019 0.2990 0.7535 +70205TIP3 OH222221 8.414 10.754 13.821 0.4057 0.6025 -0.1190 +70205TIP3 H122222 8.354 10.744 13.747 0.2147 0.8778 -0.0050 +70205TIP3 H222223 8.463 10.834 13.801 0.9768 0.1906 -0.3782 +70206TIP3 OH222224 2.707 7.091 14.149 0.1860 0.1504 -0.4750 +70206TIP3 H122225 2.773 7.082 14.081 0.2198 -0.4556 -0.3626 +70206TIP3 H222226 2.722 7.179 14.185 0.1727 0.4739 -1.2352 +70207TIP3 OH222227 0.767 8.851 12.366 -0.4297 0.2594 0.1042 +70207TIP3 H122228 0.855 8.878 12.391 0.0054 0.6055 -1.6784 +70207TIP3 H222229 0.716 8.932 12.367 -0.4217 0.2666 -0.0906 +70208TIP3 OH222230 11.341 10.315 14.266 0.2709 -0.2590 -0.3065 +70208TIP3 H122231 11.305 10.356 14.345 -0.1476 -0.5789 -0.3239 +70208TIP3 H222232 11.436 10.323 14.275 0.2228 2.9467 -1.5042 +70209TIP3 OH222233 7.706 0.398 14.094 -0.1124 0.2219 -0.3157 +70209TIP3 H122234 7.718 0.325 14.033 -1.5632 -0.8623 0.6093 +70209TIP3 H222235 7.612 0.396 14.115 0.6383 -1.0855 3.8093 +70210TIP3 OH222236 11.702 6.805 11.420 -0.0162 0.0482 -0.2535 +70210TIP3 H122237 11.652 6.749 11.360 0.8234 -2.4819 1.3060 +70210TIP3 H222238 11.635 6.848 11.474 -0.6526 0.4584 -1.3224 +70211TIP3 OH222239 0.110 9.493 14.506 -0.7400 -0.0223 0.3253 +70211TIP3 H122240 0.038 9.436 14.479 -0.7882 0.5545 -0.8033 +70211TIP3 H222241 0.132 9.544 14.428 0.2916 0.4601 0.9033 +70212TIP3 OH222242 10.448 9.087 14.650 -0.3588 -0.3385 0.0994 +70212TIP3 H122243 10.443 8.999 14.687 -2.2467 -0.3702 -0.1506 +70212TIP3 H222244 10.524 9.127 14.693 -0.7814 -1.3312 1.8706 +70213TIP3 OH222245 0.291 0.114 14.305 -0.0895 0.1524 -0.3879 +70213TIP3 H122246 0.214 0.156 14.345 -0.7651 -1.0940 -0.3297 +70213TIP3 H222247 0.269 0.021 14.303 0.6254 -0.0162 -2.1152 +70214TIP3 OH222248 1.254 10.755 15.447 -0.3399 0.5601 -0.1744 +70214TIP3 H122249 1.238 10.675 15.498 1.1384 0.2389 -0.1784 +70214TIP3 H222250 1.282 10.820 15.512 1.2848 0.2253 -0.4840 +70215TIP3 OH222251 9.714 5.024 7.889 -0.1366 0.1093 -0.2317 +70215TIP3 H122252 9.641 5.074 7.853 -2.1050 -2.1583 0.3707 +70215TIP3 H222253 9.746 4.972 7.816 1.2798 1.4369 -0.6144 +70216TIP3 OH222254 2.134 8.368 12.198 -0.1765 -0.1500 -0.2011 +70216TIP3 H122255 2.090 8.417 12.267 -1.7187 0.0861 -1.3045 +70216TIP3 H222256 2.206 8.323 12.242 0.1817 1.6647 1.1663 +70217TIP3 OH222257 1.816 2.182 12.050 -0.1179 -0.2603 -0.0041 +70217TIP3 H122258 1.742 2.142 12.004 0.0880 1.7664 -2.2478 +70217TIP3 H222259 1.891 2.168 11.992 0.4394 1.1698 0.3338 +70218TIP3 OH222260 2.280 6.580 8.282 -0.1549 -0.8034 0.0178 +70218TIP3 H122261 2.313 6.491 8.271 1.3186 -0.3376 0.3875 +70218TIP3 H222262 2.357 6.636 8.269 -1.2081 0.4808 -1.0753 +70219TIP3 OH222263 9.013 11.149 9.096 0.3913 -0.0799 -0.3762 +70219TIP3 H122264 9.005 11.107 9.010 -0.8240 1.5377 -1.1331 +70219TIP3 H222265 8.931 11.130 9.140 1.7388 -2.5059 1.2903 +70220TIP3 OH222266 5.053 6.552 15.445 -0.3870 0.7998 0.0492 +70220TIP3 H122267 5.088 6.560 15.533 -0.6822 -0.6316 0.3301 +70220TIP3 H222268 4.999 6.472 15.448 0.7283 -0.0890 -1.7642 +70221TIP3 OH222269 7.569 3.421 7.907 -0.0458 0.3875 -0.7000 +70221TIP3 H122270 7.577 3.327 7.922 1.0605 0.5783 -0.0222 +70221TIP3 H222271 7.480 3.443 7.938 0.2945 -0.1510 0.7289 +70222TIP3 OH222272 3.241 2.614 10.316 -0.0630 0.1922 -0.1595 +70222TIP3 H122273 3.212 2.526 10.343 -0.9865 0.2434 -0.9330 +70222TIP3 H222274 3.311 2.597 10.253 -1.9199 -0.0999 -2.2555 +70223TIP3 OH222275 4.682 7.361 8.409 0.1141 -0.4061 -0.0391 +70223TIP3 H122276 4.769 7.385 8.441 -0.0485 -0.0352 0.1216 +70223TIP3 H222277 4.661 7.427 8.343 0.6514 -1.4360 -1.2939 +70224TIP3 OH222278 6.341 4.926 9.303 0.3857 0.7123 -0.3154 +70224TIP3 H122279 6.328 4.834 9.278 1.1330 0.9863 -1.8347 +70224TIP3 H222280 6.254 4.965 9.297 0.1808 0.2563 -0.3601 +70225TIP3 OH222281 7.939 5.220 12.522 0.1484 -1.2473 -0.4415 +70225TIP3 H122282 7.919 5.294 12.580 1.1687 -1.5470 0.3316 +70225TIP3 H222283 7.932 5.255 12.434 1.8566 0.1382 -0.0755 +70226TIP3 OH222284 6.703 1.425 8.252 0.1523 -0.3579 0.2010 +70226TIP3 H122285 6.630 1.447 8.309 0.4084 0.0192 0.3881 +70226TIP3 H222286 6.753 1.506 8.244 0.0072 -0.3542 -0.7298 +70227TIP3 OH222287 4.063 3.228 9.022 -0.3193 -0.1236 -0.5300 +70227TIP3 H122288 4.102 3.313 9.005 0.2228 -0.2813 -0.1136 +70227TIP3 H222289 4.089 3.174 8.946 1.9150 -0.7652 0.6017 +70228TIP3 OH222290 10.110 3.452 8.528 -0.0570 -0.2792 -0.0800 +70228TIP3 H122291 10.188 3.490 8.570 -0.2083 -1.4880 1.3540 +70228TIP3 H222292 10.047 3.524 8.527 1.0258 0.7108 -1.2241 +70229TIP3 OH222293 5.740 0.593 12.835 -0.1510 -0.0237 0.0284 +70229TIP3 H122294 5.675 0.635 12.779 1.3926 0.7209 -1.2889 +70229TIP3 H222295 5.728 0.499 12.820 0.2540 0.1597 -1.6281 +70230TIP3 OH222296 6.277 3.429 15.795 0.9634 0.4111 -0.2876 +70230TIP3 H122297 6.221 3.385 15.732 -1.6627 -2.1415 3.3719 +70230TIP3 H222298 6.250 3.521 15.793 -1.4903 -0.2642 -0.5647 +70231TIP3 OH222299 3.498 3.789 13.386 0.0767 0.5013 -0.1866 +70231TIP3 H122300 3.578 3.838 13.400 -0.0073 0.8432 -0.8388 +70231TIP3 H222301 3.441 3.850 13.337 0.1425 -0.3805 -1.4154 +70232TIP3 OH222302 8.758 9.068 14.275 -1.2128 0.7467 -0.1887 +70232TIP3 H122303 8.838 9.017 14.265 -1.8586 -0.6423 1.1931 +70232TIP3 H222304 8.753 9.121 14.196 1.3818 1.3603 -0.0349 +70233TIP3 OH222305 6.826 5.767 13.427 0.1849 -0.1062 -0.1105 +70233TIP3 H122306 6.807 5.725 13.343 1.6137 -0.5290 -0.2545 +70233TIP3 H222307 6.750 5.747 13.482 0.0963 -1.5246 -0.6919 +70234TIP3 OH222308 8.000 8.253 10.150 0.1306 -0.2417 -0.0385 +70234TIP3 H122309 8.019 8.283 10.239 -0.0552 0.5517 -0.2584 +70234TIP3 H222310 8.086 8.248 10.108 0.0635 1.4203 -0.4349 +70235TIP3 OH222311 5.552 2.665 13.632 -0.1391 -0.6432 0.0390 +70235TIP3 H122312 5.460 2.639 13.639 0.0278 -1.0165 5.5786 +70235TIP3 H222313 5.600 2.582 13.627 -0.0252 -0.5057 -1.3506 +70236TIP3 OH222314 3.890 7.057 12.256 -0.2464 0.6544 -0.7743 +70236TIP3 H122315 3.821 7.081 12.318 0.4122 0.8556 -0.1006 +70236TIP3 H222316 3.909 7.138 12.209 -1.1226 0.3755 -1.6366 +70237TIP3 OH222317 0.756 1.511 8.083 -0.2564 0.3409 0.6238 +70237TIP3 H122318 0.801 1.430 8.108 -1.0738 -0.4369 -0.3127 +70237TIP3 H222319 0.722 1.493 7.995 1.6386 2.5950 -0.6691 +70238TIP3 OH222320 1.434 6.539 13.689 1.0755 -0.1000 -0.7118 +70238TIP3 H122321 1.367 6.540 13.621 -0.3371 2.0417 0.5720 +70238TIP3 H222322 1.399 6.482 13.757 0.9919 0.2282 -0.4727 +70239TIP3 OH222323 7.372 0.402 9.510 0.2899 -0.2791 0.0086 +70239TIP3 H122324 7.352 0.376 9.420 -1.8934 -2.2479 0.9669 +70239TIP3 H222325 7.291 0.442 9.542 1.8337 2.8450 0.3751 +70240TIP3 OH222326 2.780 5.439 14.201 -0.2918 0.5591 0.2534 +70240TIP3 H122327 2.810 5.516 14.153 -0.5783 1.2770 1.1983 +70240TIP3 H222328 2.818 5.449 14.288 1.3669 -1.4096 -0.1563 +70241TIP3 OH222329 1.347 4.499 8.743 0.2341 -0.6736 -0.4013 +70241TIP3 H122330 1.300 4.515 8.662 -0.4962 1.7444 0.4036 +70241TIP3 H222331 1.416 4.566 8.745 0.9089 -1.3632 0.4867 +70242TIP3 OH222332 3.252 4.536 14.481 0.1683 0.0652 -0.1689 +70242TIP3 H122333 3.343 4.548 14.452 -0.2854 -0.7910 -2.0699 +70242TIP3 H222334 3.201 4.534 14.400 -1.7131 1.5333 0.9043 +70243TIP3 OH222335 0.163 2.137 9.016 0.3148 -0.2504 -0.1673 +70243TIP3 H122336 0.121 2.133 8.930 0.9390 -4.5258 -0.4870 +70243TIP3 H222337 0.256 2.124 8.998 0.9753 2.0879 1.0497 +70244TIP3 OH222338 6.143 5.925 13.912 -0.0873 -0.0238 -0.8852 +70244TIP3 H122339 6.135 5.855 13.847 2.3707 0.9477 -2.3594 +70244TIP3 H222340 6.179 5.999 13.864 0.0963 1.3562 1.2338 +70245TIP3 OH222341 9.287 2.377 12.412 -0.1032 0.3288 0.0552 +70245TIP3 H122342 9.347 2.394 12.485 0.8666 0.9011 -0.8364 +70245TIP3 H222343 9.331 2.307 12.362 -0.6124 0.1517 -0.1479 +70246TIP3 OH222344 9.083 3.445 8.851 0.4913 -0.1668 -0.0276 +70246TIP3 H122345 9.046 3.384 8.914 -0.5009 1.4839 1.0588 +70246TIP3 H222346 9.078 3.399 8.767 0.0855 -1.6810 0.7980 +70247TIP3 OH222347 0.392 9.880 12.998 0.6656 0.0356 -0.4479 +70247TIP3 H122348 0.481 9.912 13.014 0.0367 1.2453 0.7831 +70247TIP3 H222349 0.351 9.878 13.084 -1.4285 2.3859 -1.2840 +70248TIP3 OH222350 3.471 11.644 13.006 -0.1756 0.5407 0.1406 +70248TIP3 H122351 3.460 11.670 12.915 -1.5980 -0.9642 -0.1715 +70248TIP3 H222352 3.559 11.674 13.029 -0.0800 1.6316 -1.4719 +70249TIP3 OH222353 7.747 1.692 13.250 0.1361 -0.4110 -0.0985 +70249TIP3 H122354 7.780 1.781 13.263 -0.7937 0.1534 -1.3574 +70249TIP3 H222355 7.698 1.672 13.330 1.4686 -0.3293 0.7570 +70250TIP3 OH222356 10.103 0.149 12.259 0.1824 -0.5266 -0.1701 +70250TIP3 H122357 10.050 0.071 12.271 -0.5161 0.1578 1.3906 +70250TIP3 H222358 10.070 0.212 12.323 1.0287 0.8988 -1.0608 +70251TIP3 OH222359 3.212 11.025 7.983 0.3889 -0.2198 0.1003 +70251TIP3 H122360 3.155 11.087 7.938 1.9223 0.6984 -0.6876 +70251TIP3 H222361 3.162 10.997 8.059 -0.6212 1.4652 0.1045 +70252TIP3 OH222362 10.571 3.526 11.618 -0.1509 0.3944 0.0707 +70252TIP3 H122363 10.549 3.610 11.659 0.0942 -0.2500 1.6063 +70252TIP3 H222364 10.514 3.462 11.661 -0.7021 -0.1776 -1.4456 +70253TIP3 OH222365 3.138 2.501 9.104 -0.3370 0.3780 0.0170 +70253TIP3 H122366 3.053 2.458 9.116 -0.2956 -0.0857 -1.2353 +70253TIP3 H222367 3.137 2.572 9.168 -1.0636 -0.5012 1.0262 +70254TIP3 OH222368 5.502 9.991 15.831 0.1918 -0.0162 -0.3107 +70254TIP3 H122369 5.436 10.006 15.899 -0.4800 0.3463 -1.0179 +70254TIP3 H222370 5.503 10.073 15.781 1.4436 0.1197 -0.1054 +70255TIP3 OH222371 2.837 7.459 14.393 -0.6720 -0.0920 0.1315 +70255TIP3 H122372 2.914 7.433 14.342 0.1565 0.2453 1.1652 +70255TIP3 H222373 2.763 7.416 14.349 0.1382 -0.7026 -0.6783 +70256TIP3 OH222374 4.713 1.527 15.089 0.4185 -0.0244 -0.4589 +70256TIP3 H122375 4.763 1.469 15.033 0.7829 -1.0518 0.8728 +70256TIP3 H222376 4.637 1.475 15.117 1.2856 -0.2777 1.5721 +70257TIP3 OH222377 10.663 3.836 9.927 -0.3604 -0.1144 0.4448 +70257TIP3 H122378 10.730 3.839 9.859 -1.5380 -0.5358 -0.7826 +70257TIP3 H222379 10.583 3.812 9.880 -1.5698 1.2731 1.7173 +70258TIP3 OH222380 0.830 9.907 8.848 -0.0219 0.5334 0.1228 +70258TIP3 H122381 0.817 9.873 8.936 -1.2790 3.1190 1.0522 +70258TIP3 H222382 0.781 9.989 8.846 -0.1910 0.5065 -3.0677 +70259TIP3 OH222383 2.090 6.770 9.926 0.2072 -0.1358 0.1291 +70259TIP3 H122384 2.060 6.724 10.005 -0.0302 -1.2390 -0.5890 +70259TIP3 H222385 2.016 6.827 9.902 -1.0475 -2.1637 -1.0993 +70260TIP3 OH222386 7.315 3.542 12.939 -0.0960 -0.3204 -0.1147 +70260TIP3 H122387 7.376 3.579 12.874 -0.5119 -1.4170 -1.1691 +70260TIP3 H222388 7.238 3.518 12.888 -0.4858 -1.0969 0.8112 +70261TIP3 OH222389 2.127 6.242 9.214 -0.9047 -0.1437 -0.1593 +70261TIP3 H122390 2.074 6.246 9.293 -1.0056 -2.0233 -0.0886 +70261TIP3 H222391 2.063 6.240 9.143 -0.8458 4.0968 -0.6043 +70262TIP3 OH222392 8.818 4.473 10.771 0.3513 0.2951 -0.6238 +70262TIP3 H122393 8.906 4.443 10.747 -0.1248 -2.9825 1.1094 +70262TIP3 H222394 8.768 4.468 10.690 1.3425 0.5920 -1.2775 +70263TIP3 OH222395 1.472 8.377 11.568 -0.5071 0.1459 -0.2058 +70263TIP3 H122396 1.536 8.331 11.514 1.2650 -0.8595 2.5344 +70263TIP3 H222397 1.389 8.333 11.552 0.1098 -0.5783 -1.5067 +70264TIP3 OH222398 2.177 0.706 15.599 -0.6529 0.1861 0.0659 +70264TIP3 H122399 2.250 0.664 15.554 -1.1920 -1.6240 0.7892 +70264TIP3 H222400 2.145 0.772 15.538 0.7693 0.1247 -0.7727 +70265TIP3 OH222401 0.674 6.187 10.568 -0.1408 -0.1705 0.3335 +70265TIP3 H122402 0.715 6.104 10.591 -2.8668 -1.9361 -0.5876 +70265TIP3 H222403 0.583 6.177 10.597 -0.4414 2.7695 0.7177 +70266TIP3 OH222404 6.629 6.725 9.876 -0.6003 0.6477 -0.0848 +70266TIP3 H122405 6.542 6.765 9.876 -0.4692 1.0645 -2.6880 +70266TIP3 H222406 6.675 6.770 9.947 -2.1276 1.2607 0.5621 +70267TIP3 OH222407 10.000 8.749 14.983 -0.1010 0.1805 0.8262 +70267TIP3 H122408 10.069 8.721 15.043 -0.9728 0.7013 2.1310 +70267TIP3 H222409 9.922 8.758 15.039 -1.3452 -0.8141 -0.6681 +70268TIP3 OH222410 9.590 9.951 12.019 0.3031 -0.1099 0.2046 +70268TIP3 H122411 9.552 9.926 11.935 -1.9661 -0.6804 1.2998 +70268TIP3 H222412 9.616 9.868 12.059 1.4128 0.1605 0.0493 +70269TIP3 OH222413 11.003 1.330 12.502 0.5557 -0.2072 0.1448 +70269TIP3 H122414 10.978 1.394 12.568 0.3131 -0.8035 0.6387 +70269TIP3 H222415 10.941 1.343 12.431 -0.7346 -1.1670 1.0457 +70270TIP3 OH222416 0.693 10.025 8.204 -0.2896 -0.1123 0.4409 +70270TIP3 H122417 0.702 10.009 8.298 -3.4242 0.9342 1.0490 +70270TIP3 H222418 0.640 9.951 8.173 0.4097 -0.2578 -0.4278 +70271TIP3 OH222419 5.133 9.359 14.364 0.8135 -0.8444 0.3086 +70271TIP3 H122420 5.084 9.431 14.324 0.3307 -0.6998 1.1442 +70271TIP3 H222421 5.191 9.400 14.427 1.6627 -1.0652 -0.3157 +70272TIP3 OH222422 2.325 5.580 13.363 0.4174 0.2883 -0.4782 +70272TIP3 H122423 2.281 5.540 13.438 1.2601 -1.4560 -0.8801 +70272TIP3 H222424 2.306 5.674 13.373 -0.7303 -0.0510 1.0758 +70273TIP3 OH222425 4.240 2.532 12.275 0.2524 -0.6387 -0.2566 +70273TIP3 H122426 4.331 2.510 12.254 1.1157 1.1077 1.3671 +70273TIP3 H222427 4.234 2.626 12.258 -0.5962 -0.2923 1.7611 +70274TIP3 OH222428 2.013 8.391 11.808 0.1844 0.4348 -0.4849 +70274TIP3 H122429 2.099 8.420 11.780 1.1477 -1.0802 0.6995 +70274TIP3 H222430 1.994 8.444 11.886 0.4001 0.2711 -0.3172 +70275TIP3 OH222431 1.460 9.455 11.874 -0.8552 0.0620 -0.3340 +70275TIP3 H122432 1.401 9.409 11.934 -0.2266 0.0469 0.2724 +70275TIP3 H222433 1.408 9.464 11.793 -2.3229 1.5821 0.7165 +70276TIP3 OH222434 6.175 7.334 13.466 -0.7659 -0.4914 0.0157 +70276TIP3 H122435 6.244 7.275 13.493 -0.0307 0.0635 -0.6296 +70276TIP3 H222436 6.138 7.367 13.549 1.2728 0.9662 0.4182 +70277TIP3 OH222437 9.196 8.221 12.281 0.0961 -0.4930 -0.3061 +70277TIP3 H122438 9.221 8.313 12.279 1.6289 -0.7872 -4.2789 +70277TIP3 H222439 9.278 8.174 12.298 -0.6197 -1.2275 1.4214 +70278TIP3 OH222440 2.953 0.564 10.898 -0.1229 -0.1483 0.2839 +70278TIP3 H122441 2.978 0.656 10.907 -0.2511 -0.0318 -0.4595 +70278TIP3 H222442 2.858 0.565 10.902 -0.2065 -0.0605 -1.1116 +70279TIP3 OH222443 5.539 0.936 15.328 0.1170 -0.5405 0.4666 +70279TIP3 H122444 5.551 0.841 15.336 -1.1453 -0.6696 1.0788 +70279TIP3 H222445 5.452 0.946 15.289 0.1755 0.3762 0.5532 +70280TIP3 OH222446 8.334 7.206 11.979 -0.2103 0.4978 -0.4774 +70280TIP3 H122447 8.283 7.255 11.915 0.5055 -0.0938 -1.5102 +70280TIP3 H222448 8.421 7.246 11.976 -0.5531 1.5094 1.2823 +70281TIP3 OH222449 3.848 1.377 15.964 -0.1822 -0.2231 -0.1481 +70281TIP3 H122450 3.799 1.301 15.931 1.0443 -0.5800 -1.2426 +70281TIP3 H222451 3.796 1.452 15.935 -0.4643 -0.6053 -0.6700 +70282TIP3 OH222452 9.908 6.731 10.202 0.4440 0.3540 0.2753 +70282TIP3 H122453 9.867 6.752 10.118 -0.3774 1.4947 0.9368 +70282TIP3 H222454 9.954 6.811 10.228 -1.5486 1.0010 2.1588 +70283TIP3 OH222455 1.531 0.978 14.170 -0.6312 -0.1558 0.5292 +70283TIP3 H122456 1.626 0.985 14.157 -0.3191 -0.9890 2.0342 +70283TIP3 H222457 1.496 1.062 14.141 0.7638 0.7537 1.3616 +70284TIP3 OH222458 3.259 6.357 10.092 0.1409 0.0765 0.0202 +70284TIP3 H122459 3.340 6.404 10.072 -0.2848 0.8943 0.1526 +70284TIP3 H222460 3.213 6.352 10.009 0.2622 -0.2773 -0.0296 +70285TIP3 OH222461 8.898 11.364 11.726 -0.6677 -0.3140 0.2912 +70285TIP3 H122462 8.940 11.282 11.701 0.7441 0.7157 -0.8605 +70285TIP3 H222463 8.876 11.406 11.642 -3.1347 -0.3313 0.8404 +70286TIP3 OH222464 4.738 8.907 12.608 0.3713 -0.4843 -0.2075 +70286TIP3 H122465 4.669 8.933 12.669 0.1878 -1.0672 -0.1662 +70286TIP3 H222466 4.693 8.861 12.538 0.7335 -1.0375 -0.0838 +70287TIP3 OH222467 4.367 8.682 9.598 0.1615 -0.2177 0.0237 +70287TIP3 H122468 4.328 8.633 9.670 1.7948 0.4160 1.4153 +70287TIP3 H222469 4.295 8.697 9.536 -0.8591 -2.4046 0.6047 +70288TIP3 OH222470 8.383 7.667 14.785 0.1737 -0.7334 0.0334 +70288TIP3 H122471 8.458 7.610 14.802 0.5449 -0.4549 -0.6280 +70288TIP3 H222472 8.420 7.754 14.777 -0.1155 -0.6974 -1.0636 +70289TIP3 OH222473 6.886 10.081 8.610 0.4760 -0.0584 -0.2852 +70289TIP3 H122474 6.924 10.151 8.557 -0.7326 -0.2728 -1.5044 +70289TIP3 H222475 6.921 10.095 8.698 1.4271 1.1646 -0.8272 +70290TIP3 OH222476 0.607 1.024 9.949 -0.0141 0.1861 0.0660 +70290TIP3 H122477 0.646 0.941 9.976 0.5556 0.5350 0.3188 +70290TIP3 H222478 0.641 1.040 9.861 -1.9035 -0.9730 -0.9518 +70291TIP3 OH222479 11.251 10.839 11.579 -0.1114 0.0954 -0.1981 +70291TIP3 H122480 11.251 10.854 11.674 0.3766 -2.1243 0.2165 +70291TIP3 H222481 11.203 10.757 11.568 -1.2145 0.9078 -2.0320 +70292TIP3 OH222482 7.642 1.740 10.915 -0.8068 0.1790 0.4729 +70292TIP3 H122483 7.604 1.680 10.852 1.0439 0.3904 -0.9445 +70292TIP3 H222484 7.591 1.728 10.995 -2.4752 -0.9452 -0.7160 +70293TIP3 OH222485 9.971 9.912 15.287 -0.1350 -0.6610 -0.1101 +70293TIP3 H122486 10.013 9.985 15.333 0.7095 -0.7026 -0.7938 +70293TIP3 H222487 9.886 9.903 15.330 0.4612 -0.4429 1.1817 +70294TIP3 OH222488 4.945 0.311 9.662 -0.3738 0.6923 0.0422 +70294TIP3 H122489 4.934 0.397 9.701 -1.2447 -0.0357 1.5013 +70294TIP3 H222490 4.922 0.250 9.732 1.9180 -0.7839 -0.3754 +70295TIP3 OH222491 0.420 2.740 15.026 -0.0931 0.4436 -0.9336 +70295TIP3 H122492 0.361 2.742 15.101 -0.6892 0.8212 -1.4066 +70295TIP3 H222493 0.494 2.794 15.053 -0.2710 0.5219 -0.5916 +70296TIP3 OH222494 6.201 1.802 16.344 0.2942 -0.3615 -0.2170 +70296TIP3 H122495 6.263 1.874 16.346 -0.9675 0.7761 -0.3971 +70296TIP3 H222496 6.185 1.787 16.251 -0.2857 -0.1155 -0.1600 +70297TIP3 OH222497 1.845 9.610 9.159 0.1659 0.3177 0.2604 +70297TIP3 H122498 1.857 9.522 9.124 -1.0889 -0.0376 0.6740 +70297TIP3 H222499 1.804 9.596 9.245 -0.8299 1.3246 -0.0313 +70298TIP3 OH222500 2.335 1.312 12.822 -0.3834 -0.2913 -0.0950 +70298TIP3 H122501 2.242 1.294 12.828 -0.1890 -1.1334 0.6862 +70298TIP3 H222502 2.345 1.361 12.740 -1.6864 1.1437 0.5538 +70299TIP3 OH222503 8.014 5.631 12.454 0.2589 -0.8646 0.3228 +70299TIP3 H122504 8.036 5.553 12.505 -2.4144 -1.1978 1.1410 +70299TIP3 H222505 8.024 5.704 12.516 -0.2975 -0.9484 0.5177 +70300TIP3 OH222506 -0.016 6.457 14.074 -0.1019 -0.3216 -0.1540 +70300TIP3 H122507 -0.035 6.378 14.126 0.2745 -0.8558 -0.8086 +70300TIP3 H222508 0.065 6.492 14.112 0.5639 -1.1112 -0.8229 +70301TIP3 OH222509 3.286 10.050 11.563 0.1785 0.2099 0.0903 +70301TIP3 H122510 3.259 9.959 11.558 -1.4572 0.7150 -1.3015 +70301TIP3 H222511 3.216 10.094 11.610 0.6493 0.8735 0.1930 +70302TIP3 OH222512 11.330 6.596 7.862 -0.1674 0.5785 -0.0692 +70302TIP3 H122513 11.378 6.678 7.849 1.2770 -0.3183 -0.7382 +70302TIP3 H222514 11.284 6.582 7.780 0.7343 0.0298 -0.4966 +70303TIP3 OH222515 9.592 8.840 13.147 0.1153 0.1006 -0.8666 +70303TIP3 H122516 9.639 8.757 13.154 -0.0187 -0.0419 -1.6154 +70303TIP3 H222517 9.613 8.887 13.228 0.9696 -0.2620 -0.8763 +70304TIP3 OH222518 3.163 9.931 9.688 0.3461 -0.5553 -0.6162 +70304TIP3 H122519 3.092 9.960 9.745 1.6266 -0.3880 0.9915 +70304TIP3 H222520 3.202 10.013 9.656 -1.6803 -0.6260 -3.5873 +70305TIP3 OH222521 9.906 3.531 8.926 0.0797 -0.4172 0.0843 +70305TIP3 H122522 9.864 3.578 8.998 -1.4874 -2.3805 0.5166 +70305TIP3 H222523 9.955 3.599 8.880 -2.6006 1.8261 0.2409 +70306TIP3 OH222524 10.659 9.602 7.895 0.2091 -0.4899 -0.1107 +70306TIP3 H122525 10.694 9.682 7.934 -0.8773 -0.6559 1.2960 +70306TIP3 H222526 10.717 9.584 7.821 0.1952 1.8316 -0.7493 +70307TIP3 OH222527 8.951 9.175 10.691 0.5318 0.0379 -0.0120 +70307TIP3 H122528 9.000 9.189 10.610 0.1040 -0.6168 -0.3928 +70307TIP3 H222529 8.999 9.105 10.736 -0.1927 -0.7921 -0.5131 +70308TIP3 OH222530 11.235 3.099 15.826 0.1691 0.2243 0.0091 +70308TIP3 H122531 11.303 3.062 15.882 0.5413 -0.8419 -1.1102 +70308TIP3 H222532 11.283 3.154 15.764 -0.1154 0.4390 -0.0206 +70309TIP3 OH222533 5.085 3.098 12.370 0.0276 0.6236 -0.2605 +70309TIP3 H122534 5.103 3.069 12.281 0.5533 -1.5008 0.4699 +70309TIP3 H222535 4.995 3.070 12.387 -0.1839 1.3129 -0.2186 +70310TIP3 OH222536 4.594 7.583 13.473 0.2927 -0.3512 -0.0794 +70310TIP3 H122537 4.625 7.493 13.458 -0.3044 -0.2907 -2.0254 +70310TIP3 H222538 4.656 7.638 13.426 0.5546 0.2548 0.9580 +70311TIP3 OH222539 3.753 8.806 14.812 -0.1025 -0.0566 -0.5574 +70311TIP3 H122540 3.848 8.815 14.801 0.0963 -0.7475 0.5503 +70311TIP3 H222541 3.725 8.891 14.845 0.2099 -0.0189 -0.3868 +70312TIP3 OH222542 4.299 7.405 11.031 0.2357 -0.1586 -0.1244 +70312TIP3 H122543 4.248 7.327 11.012 -0.5398 -0.5366 2.9513 +70312TIP3 H222544 4.236 7.467 11.068 1.1381 1.3086 -0.9387 +70313TIP3 OH222545 6.257 4.584 13.292 -0.1459 0.0625 0.2737 +70313TIP3 H122546 6.291 4.494 13.291 -1.5742 -0.5094 1.0161 +70313TIP3 H222547 6.199 4.589 13.216 -1.1112 -0.0809 0.9845 +70314TIP3 OH222548 3.739 6.444 11.103 -0.0650 -0.2477 0.3959 +70314TIP3 H122549 3.800 6.448 11.030 -0.9010 0.9052 -0.2786 +70314TIP3 H222550 3.751 6.528 11.149 0.5407 -1.0063 1.6694 +70315TIP3 OH222551 5.862 3.840 14.111 0.5851 0.2350 -0.0249 +70315TIP3 H122552 5.935 3.853 14.051 1.9370 0.8115 1.6636 +70315TIP3 H222553 5.785 3.869 14.061 1.2153 -1.8128 -2.3882 +70316TIP3 OH222554 6.078 4.821 14.403 0.1677 -0.0147 -0.0245 +70316TIP3 H122555 6.050 4.902 14.361 -1.2060 -0.6190 -0.3423 +70316TIP3 H222556 6.074 4.755 14.334 -0.1035 -0.6212 0.5595 +70317TIP3 OH222557 5.481 2.390 8.362 -0.1818 0.9026 -0.9414 +70317TIP3 H122558 5.538 2.460 8.393 0.9296 0.6609 -2.3259 +70317TIP3 H222559 5.540 2.328 8.319 -0.9608 -1.4743 1.1526 +70318TIP3 OH222560 8.740 4.567 14.348 0.4731 -0.4631 -0.3817 +70318TIP3 H122561 8.701 4.565 14.435 -0.3661 -0.1138 -0.7404 +70318TIP3 H222562 8.832 4.589 14.364 0.0969 0.6966 0.3479 +70319TIP3 OH222563 9.291 0.559 12.543 -0.6106 0.5234 0.3737 +70319TIP3 H122564 9.379 0.597 12.542 0.2766 -1.3742 -0.2949 +70319TIP3 H222565 9.245 0.603 12.471 -0.4071 1.9345 1.0925 +70320TIP3 OH222566 11.133 3.358 11.381 0.0879 0.5848 -0.7753 +70320TIP3 H122567 11.066 3.426 11.384 -0.7366 -0.2531 -0.0053 +70320TIP3 H222568 11.216 3.407 11.380 -0.4936 1.5981 -0.5408 +70321TIP3 OH222569 1.725 8.027 8.905 -0.6104 0.0080 -0.4380 +70321TIP3 H122570 1.709 8.108 8.856 0.9326 0.4574 -0.2470 +70321TIP3 H222571 1.680 8.041 8.988 2.3166 2.1728 0.9835 +70322TIP3 OH222572 0.340 3.490 8.450 -0.3929 0.1956 -0.3738 +70322TIP3 H122573 0.381 3.499 8.364 -0.9213 -0.1978 -0.6678 +70322TIP3 H222574 0.402 3.436 8.500 -0.0749 0.4407 -0.4952 +70323TIP3 OH222575 9.584 7.694 12.163 -0.7298 0.0050 0.1349 +70323TIP3 H122576 9.583 7.598 12.157 1.3934 0.0037 -0.7939 +70323TIP3 H222577 9.618 7.712 12.250 -1.3266 -0.0635 0.3885 +70324TIP3 OH222578 4.150 9.322 8.888 -0.0156 -0.1951 0.1457 +70324TIP3 H122579 4.231 9.356 8.927 -0.5093 -0.0088 1.0488 +70324TIP3 H222580 4.143 9.366 8.804 1.2820 -0.8796 -0.3487 +70325TIP3 OH222581 9.973 2.068 10.416 0.3708 0.1043 0.3622 +70325TIP3 H122582 9.987 2.163 10.410 -2.7695 0.6325 -0.2164 +70325TIP3 H222583 9.940 2.043 10.330 1.5568 -1.6692 0.3601 +70326TIP3 OH222584 1.930 6.870 11.826 -0.3927 0.2323 -0.6765 +70326TIP3 H122585 1.936 6.883 11.731 0.3549 -1.1166 -0.8398 +70326TIP3 H222586 1.922 6.775 11.837 -1.0498 0.4106 0.5938 +70327TIP3 OH222587 4.958 3.856 8.388 -0.2427 -0.0283 0.4274 +70327TIP3 H122588 4.991 3.766 8.390 -0.4499 -0.0983 1.3937 +70327TIP3 H222589 4.959 3.883 8.480 -0.4256 0.8718 0.1735 +70328TIP3 OH222590 10.690 0.790 16.003 -0.0043 0.4629 -0.0782 +70328TIP3 H122591 10.668 0.710 15.955 -0.5580 -0.5884 1.8212 +70328TIP3 H222592 10.785 0.797 15.996 0.0743 -0.4951 -0.1190 +70329TIP3 OH222593 0.056 10.709 13.124 0.1070 0.1188 -0.2365 +70329TIP3 H122594 0.023 10.681 13.039 1.0174 -2.0649 0.0562 +70329TIP3 H222595 0.151 10.695 13.119 0.1516 -0.3534 1.2147 +70330TIP3 OH222596 7.140 10.865 12.344 0.0786 0.2913 0.4406 +70330TIP3 H122597 7.074 10.930 12.371 0.6471 0.6137 1.0881 +70330TIP3 H222598 7.183 10.840 12.426 -0.3969 -1.2189 0.2513 +70331TIP3 OH222599 5.796 10.516 14.995 0.5754 0.2447 0.1853 +70331TIP3 H122600 5.809 10.508 15.090 -0.7718 -0.9812 0.3073 +70331TIP3 H222601 5.861 10.457 14.957 0.3894 -0.1063 0.4064 +70332TIP3 OH222602 10.497 9.335 12.250 -0.4081 -0.2468 0.3887 +70332TIP3 H122603 10.467 9.420 12.282 0.0720 -0.0174 0.2388 +70332TIP3 H222604 10.459 9.328 12.162 0.3475 0.2539 0.0096 +70333TIP3 OH222605 8.705 1.323 11.984 -0.6318 -0.8175 -0.5743 +70333TIP3 H122606 8.612 1.299 11.983 -0.7956 -0.2434 0.1437 +70333TIP3 H222607 8.706 1.415 12.010 0.1825 -1.0570 0.2917 +70334TIP3 OH222608 9.776 10.624 14.043 -0.0263 -0.2895 -0.0742 +70334TIP3 H122609 9.683 10.622 14.065 -1.3243 0.5989 -4.4729 +70334TIP3 H222610 9.788 10.551 13.982 1.7494 0.4890 -0.7346 +70335TIP3 OH222611 0.089 6.328 12.529 -0.1581 -0.6792 -0.6029 +70335TIP3 H122612 0.090 6.308 12.435 1.4482 -1.4635 -0.4484 +70335TIP3 H222613 0.122 6.249 12.571 -0.8456 -0.3294 0.6379 +70336TIP3 OH222614 3.796 1.674 9.400 -0.3952 -0.2760 -0.0362 +70336TIP3 H122615 3.791 1.579 9.393 -1.0868 -0.2548 0.0707 +70336TIP3 H222616 3.858 1.690 9.471 -2.2649 -0.7114 1.7846 +70337TIP3 OH222617 4.103 7.523 15.376 -0.1065 -0.0796 0.0659 +70337TIP3 H122618 4.194 7.500 15.397 -1.1228 -3.9601 1.0669 +70337TIP3 H222619 4.063 7.539 15.461 -1.2935 -2.9788 0.1570 +70338TIP3 OH222620 2.481 0.946 15.061 0.9436 -0.6717 0.0203 +70338TIP3 H122621 2.398 0.981 15.091 0.9114 -0.1741 -0.6192 +70338TIP3 H222622 2.462 0.856 15.035 0.6474 -0.6209 0.0672 +70339TIP3 OH222623 4.301 9.962 14.636 -0.2937 -0.4806 0.2822 +70339TIP3 H122624 4.222 9.987 14.588 -1.2216 -1.9618 0.9531 +70339TIP3 H222625 4.315 9.870 14.614 -0.2979 -0.9890 2.1743 +70340TIP3 OH222626 0.087 3.535 8.335 0.2292 -0.2078 -0.0032 +70340TIP3 H122627 0.170 3.512 8.377 0.7429 0.4773 -0.6141 +70340TIP3 H222628 0.112 3.589 8.259 -0.8428 1.4630 0.7648 +70341TIP3 OH222629 9.368 5.257 8.458 -0.1442 -0.6013 -0.3913 +70341TIP3 H122630 9.332 5.253 8.369 -0.3273 -1.0116 -0.2998 +70341TIP3 H222631 9.329 5.182 8.503 1.7332 -1.7851 -0.6313 +70342TIP3 OH222632 4.268 10.769 9.250 0.0892 0.2578 0.3404 +70342TIP3 H122633 4.229 10.682 9.258 -0.3423 0.4622 0.4907 +70342TIP3 H222634 4.272 10.785 9.155 -0.4976 0.3685 0.3308 +70343TIP3 OH222635 0.836 11.115 8.639 0.1438 0.2503 0.0713 +70343TIP3 H122636 0.807 11.035 8.595 1.5131 0.6985 -1.8012 +70343TIP3 H222637 0.789 11.116 8.722 -0.3596 -2.1837 -0.1140 +70344TIP3 OH222638 7.659 2.933 8.101 0.3741 -0.4411 -0.3538 +70344TIP3 H122639 7.739 2.947 8.052 1.0098 1.0163 1.0446 +70344TIP3 H222640 7.629 2.846 8.073 1.4246 -0.2472 -2.2425 +70345TIP3 OH222641 10.976 4.424 12.502 0.0618 0.4169 0.3098 +70345TIP3 H122642 11.045 4.473 12.548 -0.9500 0.1097 2.2297 +70345TIP3 H222643 10.951 4.482 12.429 0.8741 1.4636 0.8350 +70346TIP3 OH222644 6.708 4.116 11.835 0.9758 0.5350 -0.0013 +70346TIP3 H122645 6.687 4.026 11.861 1.8372 0.2381 -0.2736 +70346TIP3 H222646 6.646 4.170 11.883 0.4304 -0.2086 0.1552 +70347TIP3 OH222647 7.789 0.347 9.391 -0.0620 -0.1008 0.2057 +70347TIP3 H122648 7.806 0.438 9.417 0.8474 -0.0497 -0.5316 +70347TIP3 H222649 7.854 0.329 9.324 0.0268 -1.4343 0.6288 +70348TIP3 OH222650 3.798 8.513 10.814 0.1725 0.2498 0.3771 +70348TIP3 H122651 3.829 8.540 10.900 0.3019 -0.5169 0.5746 +70348TIP3 H222652 3.713 8.472 10.831 0.6693 -0.8456 0.2787 +70349TIP3 OH222653 7.837 6.428 14.889 -0.4079 0.4036 0.4048 +70349TIP3 H122654 7.846 6.353 14.948 0.7008 0.2482 0.0595 +70349TIP3 H222655 7.927 6.457 14.874 -0.8158 1.7662 0.4789 +70350TIP3 OH222656 8.377 0.440 8.090 0.2615 -0.1467 -0.6091 +70350TIP3 H122657 8.362 0.391 8.009 -0.1998 0.7640 -1.0959 +70350TIP3 H222658 8.302 0.499 8.096 -0.2833 -0.9182 1.0484 +70351TIP3 OH222659 10.913 8.362 11.390 0.2475 -0.4300 -0.2161 +70351TIP3 H122660 10.822 8.394 11.387 0.1677 -0.6491 -0.1725 +70351TIP3 H222661 10.904 8.267 11.404 0.4802 -0.4731 -0.3626 +70352TIP3 OH222662 4.404 10.951 9.388 0.3835 0.4352 -0.2802 +70352TIP3 H122663 4.492 10.913 9.392 -0.6783 -2.3647 -0.6755 +70352TIP3 H222664 4.351 10.883 9.347 -1.6852 2.6860 -1.5996 +70353TIP3 OH222665 8.147 0.777 9.738 0.0709 0.1677 0.3631 +70353TIP3 H122666 8.074 0.782 9.800 -0.2580 0.5367 -0.0481 +70353TIP3 H222667 8.188 0.693 9.756 0.5998 0.6934 1.7714 +70354TIP3 OH222668 0.053 10.824 12.466 -0.1239 0.4137 0.2413 +70354TIP3 H122669 0.107 10.903 12.463 0.7947 -0.2048 0.1377 +70354TIP3 H222670 0.044 10.798 12.374 0.5804 -0.2565 0.3518 +70355TIP3 OH222671 6.283 2.642 14.460 -0.5225 -0.8346 -0.1274 +70355TIP3 H122672 6.226 2.665 14.386 0.5111 1.8134 -0.2060 +70355TIP3 H222673 6.260 2.705 14.528 2.1716 0.2882 -0.1360 +70356TIP3 OH222674 7.495 10.575 14.485 0.0230 0.5252 -0.2069 +70356TIP3 H122675 7.539 10.625 14.417 0.5967 0.7867 0.3478 +70356TIP3 H222676 7.484 10.487 14.448 2.2396 0.0502 0.1207 +70357TIP3 OH222677 2.187 4.524 12.868 -0.1216 -0.2291 -0.2694 +70357TIP3 H122678 2.165 4.583 12.940 0.2712 -1.9702 1.3435 +70357TIP3 H222679 2.109 4.469 12.858 0.6570 -1.4757 0.3828 +70358TIP3 OH222680 6.972 6.248 14.147 -0.5196 -0.0400 -0.4215 +70358TIP3 H122681 7.004 6.243 14.057 2.6584 -1.1965 0.6469 +70358TIP3 H222682 7.012 6.328 14.181 -0.2490 -0.5325 0.4327 +70359TIP3 OH222683 9.842 8.281 14.425 0.0066 0.5775 -0.0481 +70359TIP3 H122684 9.754 8.247 14.407 0.4864 -0.3590 -0.7187 +70359TIP3 H222685 9.855 8.350 14.360 -0.1957 0.6697 0.0077 +70360TIP3 OH222686 11.611 7.925 12.148 -0.0902 -0.1749 0.4779 +70360TIP3 H122687 11.523 7.910 12.181 -0.1542 -1.7032 -0.2830 +70360TIP3 H222688 11.669 7.900 12.220 -0.2564 0.5762 0.8850 +70361TIP3 OH222689 5.522 4.626 11.568 0.0989 -0.4311 -0.5339 +70361TIP3 H122690 5.489 4.702 11.616 -1.3688 -0.2937 -1.6889 +70361TIP3 H222691 5.617 4.638 11.566 -0.0190 0.7699 0.2940 +70362TIP3 OH222692 2.621 6.312 8.527 0.7174 -0.1823 -0.3903 +70362TIP3 H122693 2.700 6.284 8.574 0.7427 0.3516 -0.1109 +70362TIP3 H222694 2.604 6.400 8.559 -0.0346 -0.3205 -0.3970 +70363TIP3 OH222695 8.043 5.352 14.288 -0.3856 -0.0624 -0.3586 +70363TIP3 H122696 8.047 5.263 14.321 1.5022 0.3614 0.6657 +70363TIP3 H222697 7.996 5.401 14.355 -3.2204 -0.5622 -1.7975 +70364TIP3 OH222698 4.332 0.847 12.001 1.2244 -0.3130 -0.2345 +70364TIP3 H122699 4.289 0.890 12.075 0.4276 -3.1431 1.0875 +70364TIP3 H222700 4.423 0.836 12.030 1.3995 0.2906 -0.5264 +70365TIP3 OH222701 2.047 8.433 7.751 0.0942 -0.2396 0.1774 +70365TIP3 H122702 2.043 8.508 7.691 1.6217 0.7966 1.2777 +70365TIP3 H222703 2.074 8.360 7.696 0.3392 0.4348 -0.6223 +70366TIP3 OH222704 7.148 3.636 9.445 0.0436 -0.1139 -0.1525 +70366TIP3 H122705 7.229 3.680 9.469 0.6804 -0.9291 -0.7396 +70366TIP3 H222706 7.104 3.619 9.528 0.6776 -0.0382 0.2019 +70367TIP3 OH222707 3.713 8.235 11.021 -0.6053 0.4248 -0.5013 +70367TIP3 H122708 3.661 8.213 10.944 -2.4502 1.6139 0.3169 +70367TIP3 H222709 3.649 8.241 11.092 0.8901 0.4188 0.9148 +70368TIP3 OH222710 10.111 4.252 9.268 0.0512 -0.4162 -0.6261 +70368TIP3 H122711 10.028 4.264 9.314 0.0037 -1.2580 -0.4728 +70368TIP3 H222712 10.112 4.321 9.201 -1.4536 -1.2912 -1.6026 +70369TIP3 OH222713 5.347 5.948 12.080 -0.6574 -0.2785 0.1090 +70369TIP3 H122714 5.273 5.928 12.137 -1.6254 1.2197 -0.5570 +70369TIP3 H222715 5.370 6.038 12.101 -0.5079 0.0270 -1.2812 +70370TIP3 OH222716 5.028 1.774 12.129 -0.4517 0.2926 -0.1777 +70370TIP3 H122717 5.119 1.802 12.120 -0.1518 -0.4849 0.3402 +70370TIP3 H222718 5.007 1.733 12.045 -0.4139 0.7046 -0.3923 +70371TIP3 OH222719 6.322 6.302 14.350 -0.1189 -0.5153 0.1750 +70371TIP3 H122720 6.371 6.331 14.273 0.0489 -0.2153 0.3928 +70371TIP3 H222721 6.236 6.279 14.316 -0.1731 -0.0095 -0.0503 +70372TIP3 OH222722 11.247 2.525 7.832 -0.0651 0.6904 -0.2069 +70372TIP3 H122723 11.294 2.478 7.764 -1.0784 1.2838 -1.3466 +70372TIP3 H222724 11.261 2.617 7.813 -0.8690 0.8700 0.0165 +70373TIP3 OH222725 5.390 6.821 10.408 -0.3318 -0.5001 0.2137 +70373TIP3 H122726 5.321 6.835 10.343 1.3518 0.3872 -1.4811 +70373TIP3 H222727 5.465 6.792 10.357 1.1362 0.4440 1.7552 +70374TIP3 OH222728 3.699 1.599 10.780 0.0888 0.4055 -0.4640 +70374TIP3 H122729 3.676 1.620 10.870 -1.3390 -1.4421 -0.3191 +70374TIP3 H222730 3.780 1.647 10.763 2.5775 -2.0305 3.0849 +70375TIP3 OH222731 8.797 7.177 10.448 -0.1925 -0.0448 -0.1160 +70375TIP3 H122732 8.759 7.209 10.366 1.0272 0.4273 -0.5154 +70375TIP3 H222733 8.789 7.082 10.443 -1.0207 0.0275 -0.3234 +70376TIP3 OH222734 2.332 2.602 14.444 -0.5393 0.0752 0.1684 +70376TIP3 H122735 2.410 2.577 14.494 0.5463 0.0029 -1.4568 +70376TIP3 H222736 2.276 2.524 14.447 -0.2710 -0.1028 0.8189 +70377TIP3 OH222737 8.492 7.899 8.485 -0.0261 0.5775 0.7566 +70377TIP3 H122738 8.515 7.915 8.576 2.1672 -0.4320 0.4494 +70377TIP3 H222739 8.409 7.852 8.488 1.9930 -3.2321 2.5561 +70378TIP3 OH222740 8.270 11.155 8.665 -0.0543 0.1762 -0.3325 +70378TIP3 H122741 8.362 11.173 8.642 0.2250 0.6508 1.0879 +70378TIP3 H222742 8.237 11.105 8.590 1.5841 -0.6611 -0.5640 +70379TIP3 OH222743 5.453 1.485 9.261 0.0601 0.4420 -0.5759 +70379TIP3 H122744 5.440 1.578 9.247 0.5216 0.5820 -0.1074 +70379TIP3 H222745 5.494 1.479 9.348 0.5594 -0.1538 -0.8418 +70380TIP3 OH222746 1.743 9.783 11.369 0.2729 0.2563 0.0901 +70380TIP3 H122747 1.832 9.756 11.390 -0.7580 -1.3075 2.9442 +70380TIP3 H222748 1.693 9.702 11.368 -1.5230 1.2974 0.8333 +70381TIP3 OH222749 0.071 8.867 11.544 0.4965 -0.3593 0.2355 +70381TIP3 H122750 -0.017 8.893 11.573 0.7908 0.5320 0.3659 +70381TIP3 H222751 0.056 8.789 11.491 -0.1009 -1.9442 2.5560 +70382TIP3 OH222752 1.746 4.205 13.146 -0.1572 0.0659 0.2668 +70382TIP3 H122753 1.682 4.158 13.198 -0.2291 1.3545 1.3765 +70382TIP3 H222754 1.827 4.153 13.156 -0.2942 0.0203 1.2605 +70383TIP3 OH222755 6.230 11.574 9.159 0.3941 0.0332 0.6922 +70383TIP3 H122756 6.262 11.485 9.177 0.7188 0.1712 0.8108 +70383TIP3 H222757 6.240 11.584 9.065 -0.9222 -0.5414 0.4637 +70384TIP3 OH222758 9.876 1.181 9.674 0.1637 0.0068 -0.2148 +70384TIP3 H122759 9.793 1.175 9.626 -1.7006 -0.3355 2.7662 +70384TIP3 H222760 9.895 1.275 9.677 -0.6942 0.1873 -0.0773 +70385TIP3 OH222761 9.970 8.886 11.033 -0.0670 0.0676 0.2253 +70385TIP3 H122762 10.062 8.860 11.039 0.0868 0.9483 2.7248 +70385TIP3 H222763 9.922 8.811 11.070 -0.1802 0.4481 0.8546 +70386TIP3 OH222764 2.821 0.772 12.532 0.0008 -0.1604 0.1323 +70386TIP3 H122765 2.814 0.867 12.543 -1.1775 -0.3363 1.1559 +70386TIP3 H222766 2.907 0.749 12.566 0.0042 0.4536 0.5447 +70387TIP3 OH222767 3.021 6.893 14.018 -0.0663 0.3718 -0.6125 +70387TIP3 H122768 3.103 6.936 13.993 0.2799 0.3954 0.5243 +70387TIP3 H222769 2.953 6.953 13.986 0.4051 2.7041 2.3259 +70388TIP3 OH222770 10.478 11.085 11.536 0.2217 -0.0918 -0.3118 +70388TIP3 H122771 10.397 11.081 11.585 0.8366 0.0022 0.7333 +70388TIP3 H222772 10.499 10.994 11.515 -0.4321 -0.0800 -1.0927 +70389TIP3 OH222773 3.203 9.299 14.607 0.2633 0.0187 -0.2496 +70389TIP3 H122774 3.119 9.274 14.569 -0.1069 0.3940 0.3150 +70389TIP3 H222775 3.187 9.384 14.648 1.5018 1.2020 -2.0979 +70390TIP3 OH222776 4.365 10.144 8.191 0.1954 0.3120 0.3911 +70390TIP3 H122777 4.321 10.105 8.115 0.4888 1.4557 -0.3937 +70390TIP3 H222778 4.366 10.075 8.256 -0.6150 -0.5056 -0.4333 +70391TIP3 OH222779 11.272 0.892 10.363 -0.0915 -0.0636 -0.3391 +70391TIP3 H122780 11.209 0.927 10.300 -0.9134 0.4277 0.7366 +70391TIP3 H222781 11.344 0.955 10.363 -1.5280 1.7026 1.5378 +70392TIP3 OH222782 0.093 8.285 15.978 0.1886 0.5227 -0.1341 +70392TIP3 H122783 0.170 8.341 15.971 0.3498 0.5249 1.4322 +70392TIP3 H222784 0.052 8.310 16.060 -1.7302 0.7958 -1.1223 +70393TIP3 OH222785 0.467 7.710 13.569 0.4036 -0.2518 0.3038 +70393TIP3 H122786 0.550 7.704 13.523 -0.4138 -0.2024 -1.2374 +70393TIP3 H222787 0.437 7.799 13.553 -0.3925 -0.5603 0.0202 +70394TIP3 OH222788 8.914 9.144 7.736 -0.6257 -0.0378 -0.4290 +70394TIP3 H122789 9.001 9.105 7.724 -0.6720 -0.5616 0.8165 +70394TIP3 H222790 8.915 9.222 7.681 0.6370 -0.0361 -0.4341 +70395TIP3 OH222791 7.948 1.506 13.087 -0.1493 -0.5376 -0.0607 +70395TIP3 H122792 7.884 1.528 13.154 0.6808 -0.9795 0.9083 +70395TIP3 H222793 7.945 1.410 13.082 0.5057 -0.5675 0.0786 +70396TIP3 OH222794 9.366 8.966 13.461 0.1035 0.1902 0.2765 +70396TIP3 H122795 9.441 9.019 13.488 0.7452 -1.0720 1.1012 +70396TIP3 H222796 9.378 8.953 13.367 0.9322 0.0042 0.3995 +70397TIP3 OH222797 2.995 10.233 11.132 -0.1106 0.0790 -0.0659 +70397TIP3 H122798 2.912 10.280 11.137 -2.0156 -2.9919 -0.1793 +70397TIP3 H222799 3.048 10.271 11.202 -2.4850 0.6179 1.5710 +70398TIP3 OH222800 3.556 6.645 12.372 0.3112 -0.1506 -0.1219 +70398TIP3 H122801 3.632 6.704 12.363 0.4642 -0.4191 -0.6086 +70398TIP3 H222802 3.526 6.632 12.282 -1.0083 0.8459 0.1406 +70399TIP3 OH222803 10.561 7.046 13.855 0.3362 0.1518 -0.8938 +70399TIP3 H122804 10.607 7.049 13.771 0.6552 -0.5431 -0.7549 +70399TIP3 H222805 10.527 6.956 13.860 1.0160 -0.0705 0.0729 +70400TIP3 OH222806 2.370 8.203 10.638 0.5159 0.2224 0.0956 +70400TIP3 H122807 2.390 8.113 10.613 1.1862 0.1359 0.9010 +70400TIP3 H222808 2.308 8.195 10.710 0.1952 0.4242 -0.1527 +70401TIP3 OH222809 6.932 6.479 9.249 0.1012 -0.0682 0.2454 +70401TIP3 H122810 7.007 6.481 9.309 -0.9526 1.0467 1.5881 +70401TIP3 H222811 6.874 6.411 9.286 0.7245 -1.4422 -1.1932 +70402TIP3 OH222812 0.640 9.804 14.390 -0.5666 0.2358 0.0264 +70402TIP3 H122813 0.679 9.755 14.462 -0.9515 -1.1874 -0.6996 +70402TIP3 H222814 0.644 9.896 14.418 0.9614 -0.1107 1.0556 +70403TIP3 OH222815 3.520 3.493 11.851 0.1882 0.3905 0.1912 +70403TIP3 H122816 3.442 3.493 11.907 1.7006 -0.4457 2.4385 +70403TIP3 H222817 3.537 3.400 11.832 -0.0263 0.6307 -1.3382 +70404TIP3 OH222818 4.847 0.338 16.673 -0.0504 -0.4155 0.3756 +70404TIP3 H122819 4.876 0.356 16.583 0.3409 -1.2481 0.3273 +70404TIP3 H222820 4.820 0.423 16.707 -0.1279 -0.0779 -0.5066 +70405TIP3 OH222821 2.662 0.458 11.850 -0.0279 0.1211 0.3791 +70405TIP3 H122822 2.728 0.483 11.914 -0.4835 -0.3983 1.0673 +70405TIP3 H222823 2.711 0.407 11.784 -0.0107 -1.9502 1.8884 +70406TIP3 OH222824 2.203 4.716 13.634 0.5882 -0.0888 -0.3150 +70406TIP3 H122825 2.208 4.653 13.706 0.5030 0.2974 0.0328 +70406TIP3 H222826 2.110 4.738 13.627 0.5860 -0.1880 -0.5958 +70407TIP3 OH222827 10.946 10.349 15.694 -0.2164 0.0243 -0.1979 +70407TIP3 H122828 11.035 10.327 15.667 -0.7149 -0.4218 -1.5557 +70407TIP3 H222829 10.935 10.305 15.779 1.0802 0.6800 0.3345 +70408TIP3 OH222830 1.099 8.853 8.881 0.2680 0.1632 0.6856 +70408TIP3 H122831 1.133 8.930 8.927 0.5427 0.0650 0.6434 +70408TIP3 H222832 1.010 8.878 8.855 0.2196 0.3310 1.0007 +70409TIP3 OH222833 4.565 7.855 13.796 0.7088 0.1747 0.2920 +70409TIP3 H122834 4.589 7.764 13.776 -1.5031 -0.9982 2.4686 +70409TIP3 H222835 4.620 7.879 13.871 0.2286 0.0749 0.6798 +70410TIP3 OH222836 11.487 5.120 9.829 -0.2575 0.0317 0.2515 +70410TIP3 H122837 11.474 5.206 9.868 -0.4993 0.0885 0.0525 +70410TIP3 H222838 11.454 5.058 9.894 -0.8439 0.1366 0.0549 +70411TIP3 OH222839 1.978 9.728 15.325 -0.5658 0.2119 -0.0471 +70411TIP3 H122840 1.925 9.802 15.354 -1.6971 -0.6030 0.0595 +70411TIP3 H222841 2.020 9.696 15.405 -2.6726 -1.2412 0.5730 +70412TIP3 OH222842 0.730 -0.024 11.204 -0.6918 -0.0142 -1.0131 +70412TIP3 H122843 0.821 0.004 11.214 -0.6921 0.1049 -1.3117 +70412TIP3 H222844 0.683 0.056 11.180 -0.8720 -0.0770 -0.8714 +70413TIP3 OH222845 4.448 7.430 13.276 -0.2577 0.1875 0.7879 +70413TIP3 H122846 4.525 7.486 13.271 0.3517 -0.7737 -2.4520 +70413TIP3 H222847 4.375 7.491 13.287 0.6119 1.4678 -0.2383 +70414TIP3 OH222848 4.696 7.538 14.566 0.0060 -0.5084 -0.0626 +70414TIP3 H122849 4.638 7.614 14.554 0.8248 0.2079 0.3637 +70414TIP3 H222850 4.782 7.570 14.538 0.0257 -1.8696 -1.7097 +70415TIP3 OH222851 4.744 5.634 15.112 -0.3643 -0.6254 0.5445 +70415TIP3 H122852 4.657 5.615 15.147 -0.2390 -1.6924 0.3327 +70415TIP3 H222853 4.731 5.706 15.051 -1.3252 -1.5436 -0.3933 +70416TIP3 OH222854 2.754 10.472 7.943 -0.1057 0.3207 0.5520 +70416TIP3 H122855 2.847 10.469 7.965 0.1531 -1.3429 -0.6366 +70416TIP3 H222856 2.748 10.534 7.870 -0.0532 0.9518 1.0723 +70417TIP3 OH222857 4.120 6.888 11.303 -0.2797 -0.5398 -0.0725 +70417TIP3 H122858 4.202 6.911 11.347 0.4352 -1.9889 -0.5694 +70417TIP3 H222859 4.074 6.833 11.366 -0.9880 0.4264 0.2799 +70418TIP3 OH222860 2.454 3.778 8.751 -0.3828 -0.2871 0.5401 +70418TIP3 H122861 2.436 3.859 8.797 -0.0071 -0.4768 1.0234 +70418TIP3 H222862 2.513 3.803 8.680 -1.1249 0.0381 0.0158 +70419TIP3 OH222863 7.765 8.129 10.689 0.7810 -0.2739 -0.1370 +70419TIP3 H122864 7.695 8.071 10.719 0.9125 0.3002 1.3364 +70419TIP3 H222865 7.836 8.070 10.665 0.3448 -0.7923 -0.1736 +70420TIP3 OH222866 10.497 4.687 12.591 0.0318 0.3322 -0.0591 +70420TIP3 H122867 10.471 4.611 12.538 2.0134 -0.3770 -0.0939 +70420TIP3 H222868 10.495 4.655 12.681 -0.2654 0.5900 0.0253 +70421TIP3 OH222869 5.656 5.409 11.304 -0.3897 0.0028 0.2588 +70421TIP3 H122870 5.600 5.450 11.370 -1.6696 0.7925 -1.2580 +70421TIP3 H222871 5.596 5.357 11.250 0.2441 1.0975 -1.5901 +70422TIP3 OH222872 2.704 2.468 10.436 -0.3143 0.1077 -0.1853 +70422TIP3 H122873 2.647 2.421 10.497 -0.6291 0.1109 -0.4752 +70422TIP3 H222874 2.793 2.452 10.469 -0.5071 0.4815 0.5345 +70423TIP3 OH222875 10.265 3.118 11.456 0.1464 0.3633 -0.1721 +70423TIP3 H122876 10.284 3.024 11.456 1.3286 0.5754 0.2774 +70423TIP3 H222877 10.238 3.138 11.546 -1.0420 0.2945 -0.5031 +70424TIP3 OH222878 5.481 7.793 11.240 0.0128 -0.2087 -0.4830 +70424TIP3 H122879 5.524 7.791 11.326 -0.3455 1.2682 -0.2432 +70424TIP3 H222880 5.389 7.780 11.259 -0.2263 1.2532 -0.4847 +70425TIP3 OH222881 10.070 9.606 11.635 0.0570 -0.6304 0.1937 +70425TIP3 H122882 10.146 9.637 11.586 -0.9243 0.0388 -0.9670 +70425TIP3 H222883 10.079 9.645 11.721 0.7874 -0.1957 -0.0735 +70426TIP3 OH222884 5.487 9.656 11.395 0.7577 0.4243 0.3033 +70426TIP3 H122885 5.577 9.622 11.393 0.5543 -0.1054 -0.1685 +70426TIP3 H222886 5.459 9.645 11.486 0.4569 -1.3698 0.0461 +70427TIP3 OH222887 7.946 10.391 13.868 -0.1010 -0.2617 -0.0972 +70427TIP3 H122888 8.026 10.404 13.817 -0.4763 1.2017 -0.3475 +70427TIP3 H222889 7.926 10.477 13.904 -0.9281 -0.8590 0.9408 +70428TIP3 OH222890 11.012 6.004 8.916 0.2938 -0.3183 0.2410 +70428TIP3 H122891 11.075 5.933 8.916 -0.6540 -1.1879 -0.0967 +70428TIP3 H222892 10.960 5.990 8.995 -1.2291 -1.2674 -0.8565 +70429TIP3 OH222893 2.909 0.708 14.206 0.2483 0.8361 -0.1491 +70429TIP3 H122894 2.864 0.783 14.167 0.4241 0.5281 -0.9569 +70429TIP3 H222895 2.933 0.653 14.132 0.2449 0.0427 0.4249 +70430TIP3 OH222896 6.625 7.083 14.463 -0.4948 0.5151 -0.3126 +70430TIP3 H122897 6.553 7.142 14.444 0.2271 0.8672 -2.1787 +70430TIP3 H222898 6.584 7.002 14.492 -1.5495 1.3748 0.6444 +70431TIP3 OH222899 7.000 7.071 14.112 -0.0522 0.2141 -0.4734 +70431TIP3 H122900 7.076 7.022 14.080 0.1220 0.0459 0.1832 +70431TIP3 H222901 7.004 7.063 14.207 -1.5131 -0.7456 -0.4528 +70432TIP3 OH222902 9.115 8.708 12.553 0.3768 -0.0088 -0.4518 +70432TIP3 H122903 9.151 8.776 12.497 0.3708 0.0803 -0.3485 +70432TIP3 H222904 9.188 8.648 12.567 0.0312 -0.7421 -1.6309 +70433TIP3 OH222905 5.195 10.311 9.106 -0.2457 -0.1943 -0.5890 +70433TIP3 H122906 5.190 10.271 9.193 -1.2045 -1.0132 -0.9953 +70433TIP3 H222907 5.275 10.274 9.068 -1.0581 -1.7021 -0.9162 +70434TIP3 OH222908 11.357 7.572 9.075 0.4317 0.1543 -0.3902 +70434TIP3 H122909 11.438 7.528 9.100 0.2633 -0.8475 -1.4975 +70434TIP3 H222910 11.380 7.665 9.070 1.2053 0.0209 0.4011 +70435TIP3 OH222911 6.003 10.497 12.859 -0.1514 0.3338 0.2207 +70435TIP3 H122912 5.987 10.411 12.898 -0.1547 -0.9461 -2.3833 +70435TIP3 H222913 6.096 10.497 12.840 -0.3391 0.4506 -0.7390 +70436TIP3 OH222914 1.431 1.486 12.244 -0.5720 -0.2931 -0.5304 +70436TIP3 H122915 1.382 1.497 12.326 0.8994 -1.2028 0.5114 +70436TIP3 H222916 1.506 1.432 12.268 0.1871 -0.1212 -2.3824 +70437TIP3 OH222917 4.065 6.683 11.629 -0.9571 -0.2965 -0.2178 +70437TIP3 H122918 4.033 6.770 11.604 1.8373 0.6856 -0.6642 +70437TIP3 H222919 3.995 6.647 11.684 -0.4787 4.0874 3.9162 +70438TIP3 OH222920 2.478 9.128 9.368 0.1942 0.0433 -0.3985 +70438TIP3 H122921 2.412 9.167 9.424 -0.7647 -1.6526 -0.2833 +70438TIP3 H222922 2.429 9.070 9.309 1.4282 -0.1414 -1.2831 +70439TIP3 OH222923 0.606 7.129 7.919 -0.1659 -0.0144 -0.4899 +70439TIP3 H122924 0.629 7.178 7.841 -1.3363 0.6597 -0.4402 +70439TIP3 H222925 0.558 7.053 7.886 -2.0563 1.0741 -0.4107 +70440TIP3 OH222926 7.410 10.450 11.518 -0.2767 0.1062 0.1068 +70440TIP3 H122927 7.500 10.437 11.487 -0.0592 2.0196 -0.1791 +70440TIP3 H222928 7.360 10.472 11.440 -0.7956 0.0063 0.4043 +70441TIP3 OH222929 9.657 9.801 13.082 0.6972 -0.0635 0.3181 +70441TIP3 H122930 9.620 9.840 13.003 -0.9370 0.2422 1.1880 +70441TIP3 H222931 9.592 9.736 13.110 0.5979 0.7363 2.1108 +70442TIP3 OH222932 7.628 3.842 10.756 0.2791 -0.1852 0.3463 +70442TIP3 H122933 7.579 3.891 10.822 0.5572 0.5907 -0.0113 +70442TIP3 H222934 7.561 3.797 10.705 0.0832 -1.2301 1.4698 +70443TIP3 OH222935 8.660 2.005 15.953 0.2564 -0.3631 -0.6871 +70443TIP3 H122936 8.671 1.918 15.990 0.1774 -0.5428 -1.0915 +70443TIP3 H222937 8.741 2.051 15.975 -0.2236 -0.1114 0.6753 +70444TIP3 OH222938 7.072 0.029 13.839 0.1526 -0.0791 0.2455 +70444TIP3 H122939 7.154 0.078 13.830 1.1151 -0.9903 3.1290 +70444TIP3 H222940 7.004 0.096 13.838 1.4027 1.4718 3.7282 +70445TIP3 OH222941 3.021 9.937 14.288 -0.3888 0.1177 -0.1905 +70445TIP3 H122942 2.980 9.935 14.202 -1.0777 -0.3150 0.1357 +70445TIP3 H222943 3.032 10.030 14.308 -2.3872 0.2941 0.2481 +70446TIP3 OH222944 9.252 7.052 13.406 -0.0181 0.2278 -0.1569 +70446TIP3 H122945 9.277 7.004 13.327 0.0444 -1.0490 0.6155 +70446TIP3 H222946 9.159 7.073 13.393 0.2648 0.9969 -1.0400 +70447TIP3 OH222947 5.904 10.352 15.257 0.4058 -0.3789 0.3087 +70447TIP3 H122948 5.955 10.383 15.332 -1.8223 -1.3327 2.3545 +70447TIP3 H222949 5.813 10.362 15.284 -0.4756 -2.1271 -1.7300 +70448TIP3 OH222950 7.663 10.759 12.117 -0.4366 0.1088 -0.4280 +70448TIP3 H122951 7.743 10.750 12.064 -0.9982 1.1046 -1.4965 +70448TIP3 H222952 7.647 10.853 12.120 -0.7320 0.0239 1.0827 +70449TIP3 OH222953 6.884 10.135 15.417 0.0920 -0.3216 0.2383 +70449TIP3 H122954 6.966 10.088 15.435 0.1407 0.1433 1.3822 +70449TIP3 H222955 6.845 10.148 15.504 -0.9231 -0.0538 -0.2488 +70450TIP3 OH222956 5.991 4.189 13.118 -0.0075 0.2273 -0.2873 +70450TIP3 H122957 5.930 4.261 13.099 0.1774 0.1356 -1.2818 +70450TIP3 H222958 5.940 4.129 13.172 -0.4354 0.7037 -0.1475 +70451TIP3 OH222959 1.397 3.979 9.178 0.0849 -0.0413 0.6040 +70451TIP3 H122960 1.482 3.943 9.156 -0.8875 -0.7790 -2.5523 +70451TIP3 H222961 1.397 4.066 9.137 -0.4862 0.1746 1.0494 +70452TIP3 OH222962 9.452 10.206 8.846 0.0088 -0.2874 0.1626 +70452TIP3 H122963 9.546 10.216 8.864 0.3143 1.2321 -1.8560 +70452TIP3 H222964 9.420 10.296 8.836 -1.4085 -0.8183 -0.3398 +70453TIP3 OH222965 9.895 0.042 11.698 0.4406 -0.8117 0.0906 +70453TIP3 H122966 9.893 -0.014 11.620 0.3080 0.2470 -0.6862 +70453TIP3 H222967 9.807 0.080 11.701 0.7583 -0.0656 0.1652 +70454TIP3 OH222968 2.227 3.363 13.522 0.2402 0.7756 0.4462 +70454TIP3 H122969 2.160 3.394 13.461 1.0685 -0.0874 -0.9412 +70454TIP3 H222970 2.240 3.271 13.499 0.8925 0.5484 1.6409 +70455TIP3 OH222971 3.081 11.357 9.549 0.6453 -0.2213 0.0548 +70455TIP3 H122972 3.006 11.342 9.492 -0.4521 1.3091 1.0056 +70455TIP3 H222973 3.058 11.313 9.631 0.8923 0.0282 0.2619 +70456TIP3 OH222974 4.482 5.935 8.448 0.0442 0.1311 -0.0603 +70456TIP3 H122975 4.422 6.007 8.433 0.3346 0.1134 -1.4124 +70456TIP3 H222976 4.567 5.967 8.418 0.5050 -0.2158 0.8321 +70457TIP3 OH222977 4.611 0.455 14.069 0.0974 -0.1810 0.3867 +70457TIP3 H122978 4.701 0.468 14.097 0.1371 1.0140 -0.2379 +70457TIP3 H222979 4.612 0.372 14.021 1.2150 0.5719 -0.9729 +70458TIP3 OH222980 7.255 11.030 10.747 0.0983 0.4978 -0.1517 +70458TIP3 H122981 7.321 11.021 10.678 -1.3691 -0.0077 -1.5615 +70458TIP3 H222982 7.306 11.040 10.827 1.8813 0.9503 -1.2684 +70459TIP3 OH222983 10.464 9.881 8.115 0.3196 0.3038 0.1647 +70459TIP3 H122984 10.465 9.868 8.209 1.2084 0.6567 0.2095 +70459TIP3 H222985 10.450 9.976 8.104 2.7397 0.6865 0.0035 +70460TIP3 OH222986 7.412 6.042 13.992 0.1185 0.1452 0.4340 +70460TIP3 H122987 7.459 5.979 13.938 -1.7273 0.8378 -2.2047 +70460TIP3 H222988 7.407 6.121 13.938 -3.4081 0.3266 0.7660 +70461TIP3 OH222989 4.099 6.853 8.170 -0.6583 0.4763 -0.4056 +70461TIP3 H122990 4.149 6.901 8.104 1.5680 -2.7161 -1.2435 +70461TIP3 H222991 4.165 6.820 8.231 -2.0574 -1.3188 0.2220 +70462TIP3 OH222992 8.517 2.901 14.767 0.1450 -0.3612 0.0930 +70462TIP3 H122993 8.422 2.911 14.753 0.4699 2.8891 -0.6614 +70462TIP3 H222994 8.553 2.890 14.679 0.5505 -1.1672 0.3430 +70463TIP3 OH222995 2.087 3.475 10.963 -0.3198 0.0512 0.3981 +70463TIP3 H122996 2.049 3.440 10.883 -1.4529 0.2701 0.8237 +70463TIP3 H222997 2.135 3.402 11.002 2.2064 0.5099 -1.5848 +70464TIP3 OH222998 1.871 3.506 12.154 0.3105 -0.1845 0.0689 +70464TIP3 H122999 1.872 3.496 12.059 -1.0258 1.9408 -0.2370 +70464TIP3 H223000 1.808 3.441 12.185 0.0848 -0.2885 -0.5970 +70465TIP3 OH223001 6.357 3.680 12.363 -0.3788 0.0756 0.1294 +70465TIP3 H123002 6.332 3.615 12.428 1.0700 -0.7562 -0.1173 +70465TIP3 H223003 6.304 3.757 12.385 -1.5921 -0.9210 0.8716 +70466TIP3 OH223004 4.661 4.027 13.140 0.2683 -0.9985 -0.4102 +70466TIP3 H123005 4.711 4.055 13.063 0.2897 -0.1376 -0.0898 +70466TIP3 H223006 4.589 3.975 13.103 0.0161 -0.2163 -1.0522 +70467TIP3 OH223007 6.556 8.429 11.773 0.2812 0.0162 -0.1330 +70467TIP3 H123008 6.601 8.388 11.699 -0.2257 0.6647 -0.8173 +70467TIP3 H223009 6.470 8.388 11.774 -0.2943 1.1358 -0.9319 +70468TIP3 OH223010 0.031 9.436 15.384 -0.0417 0.3543 -0.4657 +70468TIP3 H123011 0.068 9.500 15.444 0.0200 0.3993 -0.5533 +70468TIP3 H223012 -0.017 9.375 15.440 0.3577 0.1597 -0.3308 +70469TIP3 OH223013 6.635 7.766 12.128 -0.0583 0.2141 -0.1420 +70469TIP3 H123014 6.618 7.699 12.194 -0.6712 1.7955 1.3781 +70469TIP3 H223015 6.564 7.829 12.138 1.2772 1.8701 -0.4713 +70470TIP3 OH223016 9.940 3.245 13.775 -0.0263 0.2402 -0.2357 +70470TIP3 H123017 9.924 3.151 13.762 0.5892 0.1958 -0.7162 +70470TIP3 H223018 9.948 3.280 13.686 2.8440 0.1820 -0.1050 +70471TIP3 OH223019 9.830 5.707 10.305 0.1212 -0.0558 -0.3267 +70471TIP3 H123020 9.892 5.643 10.339 -1.9168 -1.0017 1.8551 +70471TIP3 H223021 9.868 5.792 10.326 0.2097 -0.6166 2.0484 +70472TIP3 OH223022 10.730 8.565 12.843 0.2958 -0.0501 -0.3316 +70472TIP3 H123023 10.803 8.505 12.831 -0.4691 -1.5398 1.8317 +70472TIP3 H223024 10.771 8.646 12.874 1.0986 -0.6756 0.2868 +70473TIP3 OH223025 0.952 6.728 14.947 -0.0320 0.3415 -0.0530 +70473TIP3 H123026 0.897 6.650 14.943 0.0833 0.2986 -2.7440 +70473TIP3 H223027 0.891 6.801 14.948 -0.1279 0.2690 1.4756 +70474TIP3 OH223028 11.617 7.100 14.196 0.3721 -0.2936 0.6792 +70474TIP3 H123029 11.581 7.173 14.145 1.2462 -0.4309 -0.1623 +70474TIP3 H223030 11.709 7.094 14.168 0.3578 -1.6127 0.8419 +70475TIP3 OH223031 7.180 10.496 15.601 -0.4668 -0.6904 0.4103 +70475TIP3 H123032 7.212 10.475 15.514 0.5165 0.7851 0.3803 +70475TIP3 H223033 7.085 10.503 15.591 -0.4123 -1.0360 -0.4126 +70476TIP3 OH223034 3.395 5.595 11.196 0.6685 0.6656 0.3429 +70476TIP3 H123035 3.353 5.595 11.282 1.7118 0.6021 0.8832 +70476TIP3 H223036 3.382 5.683 11.162 -1.1745 0.2268 -0.1856 +70477TIP3 OH223037 9.398 7.799 14.448 0.1570 -0.2332 0.6271 +70477TIP3 H123038 9.388 7.840 14.362 1.4842 -0.2656 0.4332 +70477TIP3 H223039 9.419 7.872 14.507 -0.7629 -0.2084 0.9379 +70478TIP3 OH223040 10.792 4.874 13.295 0.7265 -0.2171 -0.1292 +70478TIP3 H123041 10.785 4.959 13.339 -0.0595 -0.8842 1.1087 +70478TIP3 H223042 10.886 4.860 13.285 0.9637 -0.1000 1.5677 +70479TIP3 OH223043 7.429 4.284 13.489 -0.1860 -0.4374 0.0437 +70479TIP3 H123044 7.419 4.238 13.405 -2.4656 -0.3992 0.2208 +70479TIP3 H223045 7.485 4.227 13.541 -0.0220 -1.2414 -0.9822 +70480TIP3 OH223046 5.196 4.456 9.372 -0.2695 -0.2956 0.2053 +70480TIP3 H123047 5.268 4.498 9.325 -0.2021 0.0721 0.6348 +70480TIP3 H223048 5.154 4.526 9.421 -1.3319 -0.3817 -0.5411 +70481TIP3 OH223049 2.484 10.965 10.390 -0.5334 -0.1823 -0.5023 +70481TIP3 H123050 2.453 10.962 10.480 0.0312 -4.8274 -0.2095 +70481TIP3 H223051 2.404 10.957 10.337 -0.7313 0.8587 -0.3802 +70482TIP3 OH223052 6.838 5.588 11.390 -0.6841 0.1937 -0.6251 +70482TIP3 H123053 6.776 5.558 11.457 -0.0289 -0.2622 -0.2131 +70482TIP3 H223054 6.851 5.512 11.334 1.6086 -0.6446 0.8893 +70483TIP3 OH223055 1.457 11.233 13.859 -0.3810 -0.2851 -0.4779 +70483TIP3 H123056 1.399 11.162 13.830 1.0197 -1.1634 -1.1948 +70483TIP3 H223057 1.468 11.289 13.782 -1.3538 0.6575 0.0410 +70484TIP3 OH223058 4.121 1.676 15.561 -0.0596 -0.1480 0.5179 +70484TIP3 H123059 4.060 1.734 15.608 -0.0301 1.0934 -0.9204 +70484TIP3 H223060 4.099 1.588 15.593 -0.8412 0.5238 1.9448 +70485TIP3 OH223061 5.224 6.402 12.428 0.2343 -0.4549 0.5221 +70485TIP3 H123062 5.199 6.479 12.479 0.6920 0.7053 -0.9007 +70485TIP3 H223063 5.302 6.431 12.379 0.2828 -1.7615 -0.2067 +70486TIP3 OH223064 0.958 6.789 9.500 -0.0215 -0.6126 0.4903 +70486TIP3 H123065 1.002 6.835 9.572 -1.4257 -0.1866 1.1011 +70486TIP3 H223066 0.893 6.850 9.468 -2.0332 -2.1731 1.4000 +70487TIP3 OH223067 0.353 10.132 7.694 0.0109 -0.0793 -0.1956 +70487TIP3 H123068 0.274 10.110 7.744 -0.4236 0.9556 -0.4066 +70487TIP3 H223069 0.396 10.048 7.679 -0.3313 -0.5047 1.1112 +70488TIP3 OH223070 9.561 1.923 16.486 0.5936 0.0711 0.1180 +70488TIP3 H123071 9.526 1.883 16.566 -0.2896 3.4168 1.5833 +70488TIP3 H223072 9.508 1.885 16.415 -1.1595 -0.2632 1.5424 +70489TIP3 OH223073 6.370 6.680 15.518 -0.5503 -0.2933 -0.1835 +70489TIP3 H123074 6.396 6.666 15.610 -0.0856 0.4010 -0.2090 +70489TIP3 H223075 6.347 6.772 15.513 1.8817 0.3203 -1.3472 +70490TIP3 OH223076 0.101 4.919 11.533 0.1932 0.4258 -0.2237 +70490TIP3 H123077 0.126 5.006 11.502 -0.5679 0.7826 0.1237 +70490TIP3 H223078 0.184 4.872 11.544 0.6629 1.3424 0.2642 +70491TIP3 OH223079 7.547 2.352 10.887 0.4871 -0.0019 -0.3378 +70491TIP3 H123080 7.525 2.353 10.980 -0.9236 -1.2075 -0.6122 +70491TIP3 H223081 7.503 2.429 10.851 -0.2743 -0.3840 -0.2493 +70492TIP3 OH223082 7.878 10.826 9.137 -0.1511 0.2664 0.4298 +70492TIP3 H123083 7.865 10.734 9.114 -0.1594 0.3054 0.2796 +70492TIP3 H223084 7.812 10.873 9.087 1.2523 0.5808 -1.2391 +70493TIP3 OH223085 2.335 2.291 13.005 -0.4641 -0.3902 -0.3002 +70493TIP3 H123086 2.395 2.223 13.035 -0.1713 0.4345 1.0703 +70493TIP3 H223087 2.392 2.361 12.972 -0.6133 0.6008 1.4539 +70494TIP3 OH223088 1.343 3.384 9.734 0.1022 -0.6850 0.1498 +70494TIP3 H123089 1.405 3.380 9.662 0.4144 1.0147 0.2789 +70494TIP3 H223090 1.363 3.466 9.779 -0.8409 -1.1350 1.4867 +70495TIP3 OH223091 0.445 11.105 8.572 -0.3288 -0.4733 -0.4004 +70495TIP3 H123092 0.478 11.051 8.500 -0.9201 -0.4819 -0.6776 +70495TIP3 H223093 0.520 11.158 8.600 -0.0630 -0.5604 -0.9422 +70496TIP3 OH223094 1.351 2.095 8.743 0.4952 -0.5445 -0.0889 +70496TIP3 H123095 1.408 2.160 8.702 -0.9571 1.2898 0.6277 +70496TIP3 H223096 1.382 2.090 8.834 -0.8097 1.0110 0.5093 +70497TIP3 OH223097 10.355 0.139 9.924 -0.7867 0.2579 -0.1054 +70497TIP3 H123098 10.280 0.085 9.949 -0.6372 0.0394 -0.1279 +70497TIP3 H223099 10.317 0.209 9.871 -1.2324 1.2384 1.4438 +70498TIP3 OH223100 1.404 7.960 14.063 -0.7934 -0.0514 0.5417 +70498TIP3 H123101 1.408 7.977 14.157 -1.5759 0.8457 0.4179 +70498TIP3 H223102 1.483 8.002 14.027 -0.3856 -0.5739 0.8109 +70499TIP3 OH223103 2.149 2.304 14.149 0.1937 0.5447 -1.0880 +70499TIP3 H123104 2.097 2.231 14.114 -0.1057 0.2959 -0.1656 +70499TIP3 H223105 2.176 2.274 14.236 1.3489 0.9371 -1.2965 +70500TIP3 OH223106 7.481 7.292 11.752 -0.2538 -0.2308 0.2010 +70500TIP3 H123107 7.489 7.386 11.735 0.5051 -0.5416 -1.2927 +70500TIP3 H223108 7.408 7.264 11.697 0.1097 -0.6809 -0.0505 +70501TIP3 OH223109 5.423 5.862 9.827 0.0034 0.0865 0.4113 +70501TIP3 H123110 5.460 5.830 9.910 -0.6817 -0.1643 0.6252 +70501TIP3 H223111 5.338 5.898 9.851 -1.1982 -1.9859 -0.4776 +70502TIP3 OH223112 4.018 8.799 14.020 -0.1332 0.1484 0.5298 +70502TIP3 H123113 4.018 8.778 13.926 1.4479 0.1638 0.5040 +70502TIP3 H223114 4.071 8.879 14.026 -1.5222 1.0532 1.2682 +70503TIP3 OH223115 11.103 8.916 13.102 0.3210 0.6300 -0.1164 +70503TIP3 H123116 11.129 9.000 13.139 -0.2505 0.9554 -0.4268 +70503TIP3 H223117 11.175 8.857 13.121 -0.0300 0.7328 1.6601 +70504TIP3 OH223118 1.231 8.462 8.717 -0.2216 -0.1568 0.4189 +70504TIP3 H123119 1.171 8.505 8.656 1.0604 0.6990 -0.2957 +70504TIP3 H223120 1.258 8.531 8.777 1.0633 -0.1787 -0.0967 +70505TIP3 OH223121 4.269 5.513 9.147 0.0546 0.3404 0.0924 +70505TIP3 H123122 4.213 5.460 9.090 1.2347 0.4554 -1.2175 +70505TIP3 H223123 4.358 5.495 9.117 0.5564 2.1871 0.3613 +70506TIP3 OH223124 8.488 9.506 10.207 -0.2863 -0.0521 0.2119 +70506TIP3 H123125 8.497 9.422 10.252 -1.4755 -0.1354 0.3074 +70506TIP3 H223126 8.395 9.514 10.187 -0.3329 1.5787 0.8717 +70507TIP3 OH223127 0.399 7.989 13.564 -0.0605 -0.6731 0.0295 +70507TIP3 H123128 0.304 7.975 13.557 -0.0551 0.1923 -2.6123 +70507TIP3 H223129 0.408 8.054 13.634 -1.7297 1.5278 -1.6582 +70508TIP3 OH223130 6.194 8.527 9.689 -0.1152 0.1561 -0.7309 +70508TIP3 H123131 6.240 8.610 9.672 0.9555 -0.0893 0.7766 +70508TIP3 H223132 6.243 8.487 9.760 -2.0664 -0.6558 0.2156 +70509TIP3 OH223133 5.566 10.117 13.202 -1.4195 0.4133 -0.0587 +70509TIP3 H123134 5.564 10.035 13.250 0.0425 0.1764 -0.3691 +70509TIP3 H223135 5.487 10.164 13.230 -2.5456 -1.2906 -0.2580 +70510TIP3 OH223136 4.138 9.703 10.172 -0.1077 0.5649 0.4129 +70510TIP3 H123137 4.065 9.654 10.134 -1.3276 0.6542 2.4457 +70510TIP3 H223138 4.165 9.763 10.103 1.3995 -2.7777 -2.1778 +70511TIP3 OH223139 0.470 6.963 10.134 0.6150 0.9323 0.3929 +70511TIP3 H123140 0.433 6.926 10.053 -3.1845 0.0441 2.3242 +70511TIP3 H223141 0.462 7.058 10.122 0.4927 0.8299 -0.4427 +70512TIP3 OH223142 4.666 4.938 10.223 -0.0910 0.0647 0.5401 +70512TIP3 H123143 4.721 5.016 10.220 -2.2298 1.6470 -1.0610 +70512TIP3 H223144 4.660 4.909 10.132 -1.7904 -0.0683 0.6557 +70513TIP3 OH223145 6.053 10.901 8.990 0.3581 0.0047 -0.8302 +70513TIP3 H123146 6.023 10.810 8.985 0.0427 0.1237 -1.1267 +70513TIP3 H223147 5.985 10.946 9.040 0.8433 -0.0572 -0.0995 +70514TIP3 OH223148 7.051 3.612 10.253 -0.3506 0.4112 -0.2736 +70514TIP3 H123149 6.979 3.671 10.229 -0.9348 -0.5849 -1.0356 +70514TIP3 H223150 7.023 3.573 10.335 -1.2321 -0.8085 -1.1182 +70515TIP3 OH223151 6.079 9.973 14.559 0.2667 0.3793 0.5813 +70515TIP3 H123152 6.061 10.030 14.633 -2.2797 2.3806 -1.4031 +70515TIP3 H223153 6.022 9.897 14.573 -0.0072 0.6244 0.8089 +70516TIP3 OH223154 8.881 1.502 12.733 -0.0605 0.6148 0.0124 +70516TIP3 H123155 8.858 1.412 12.758 -0.0343 0.5979 -0.0242 +70516TIP3 H223156 8.959 1.522 12.786 -0.6662 0.9786 0.7841 +70517TIP3 OH223157 0.515 4.798 11.231 0.0785 0.2145 -0.0924 +70517TIP3 H123158 0.597 4.832 11.196 0.0906 -1.6314 -2.1230 +70517TIP3 H223159 0.503 4.714 11.187 -2.0882 -0.3548 1.3771 +70518TIP3 OH223160 11.281 4.991 11.783 -0.6905 -0.1034 -0.0922 +70518TIP3 H123161 11.214 4.926 11.761 0.1825 -1.3251 0.7489 +70518TIP3 H223162 11.302 4.973 11.875 2.0200 -0.8664 -0.8061 +70519TIP3 OH223163 9.541 6.118 8.105 0.1912 -0.8235 0.2174 +70519TIP3 H123164 9.493 6.193 8.069 1.0202 -0.0582 0.6454 +70519TIP3 H223165 9.495 6.041 8.072 -0.3354 -0.1251 -0.7115 +70520TIP3 OH223166 8.274 4.732 12.823 -0.2533 -0.0619 0.2711 +70520TIP3 H123167 8.363 4.729 12.858 -0.5675 -0.0402 1.0775 +70520TIP3 H223168 8.286 4.750 12.729 0.6764 -1.9620 -0.0371 +70521TIP3 OH223169 6.905 9.105 8.880 -0.3100 0.5764 -0.4464 +70521TIP3 H123170 6.983 9.056 8.854 0.0248 0.3346 0.9391 +70521TIP3 H223171 6.850 9.041 8.925 -0.1509 1.2947 0.8183 +70522TIP3 OH223172 7.662 6.485 12.377 -0.3178 0.4274 -0.4308 +70522TIP3 H123173 7.607 6.501 12.301 1.3712 1.9249 -1.4267 +70522TIP3 H223174 7.673 6.571 12.417 0.9542 0.1148 -0.0467 +70523TIP3 OH223175 10.115 5.120 23.342 0.5411 0.1050 0.1574 +70523TIP3 H123176 10.105 5.170 23.261 1.1927 1.4906 0.8869 +70523TIP3 H223177 10.035 5.069 23.349 -1.1047 2.5001 0.2868 +70524TIP3 OH223178 7.174 4.948 9.225 -0.3668 0.5526 0.1693 +70524TIP3 H123179 7.254 4.995 9.251 -0.7055 0.1812 2.0734 +70524TIP3 H223180 7.191 4.857 9.250 -0.7129 0.1164 -1.0979 +70525TIP3 OH223181 8.190 0.102 8.944 0.4001 0.1364 0.0362 +70525TIP3 H123182 8.102 0.063 8.940 0.7390 -0.7897 1.1401 +70525TIP3 H223183 8.232 0.059 9.018 1.4528 1.3079 0.1495 +70526TIP3 OH223184 4.610 9.857 10.961 -0.6653 -0.2555 -0.6861 +70526TIP3 H123185 4.688 9.839 11.013 0.7273 0.3497 -2.4777 +70526TIP3 H223186 4.571 9.933 11.004 -0.3624 -0.6396 0.3055 +70527TIP3 OH223187 3.609 5.515 9.722 -0.0909 -0.2669 0.4034 +70527TIP3 H123188 3.691 5.468 9.736 0.3633 0.5110 0.3628 +70527TIP3 H223189 3.601 5.520 9.627 0.0658 0.0988 0.4107 +70528TIP3 OH223190 8.803 11.242 15.958 -0.1464 -0.3468 0.2123 +70528TIP3 H123191 8.824 11.244 15.864 -0.6618 -0.8664 0.0781 +70528TIP3 H223192 8.795 11.149 15.978 -0.6358 -0.2184 0.6317 +70529TIP3 OH223193 3.433 2.733 9.921 -0.1682 0.2660 0.3652 +70529TIP3 H123194 3.417 2.692 9.836 -1.3716 1.0977 0.1606 +70529TIP3 H223195 3.387 2.817 9.916 -1.6960 -0.3606 2.3967 +70530TIP3 OH223196 10.523 5.132 7.709 -0.1565 -0.7888 0.3209 +70530TIP3 H123197 10.487 5.087 7.785 -0.2863 -0.3416 0.5278 +70530TIP3 H223198 10.482 5.089 7.634 -0.3095 -0.9843 0.5163 +70531TIP3 OH223199 11.653 6.145 8.572 -0.4459 -0.3350 -0.3068 +70531TIP3 H123200 11.618 6.138 8.661 2.1110 2.5658 1.1440 +70531TIP3 H223201 11.725 6.082 8.570 0.3167 0.4833 0.2242 +70532TIP3 OH223202 7.593 7.907 16.121 -0.1647 0.1801 -0.2987 +70532TIP3 H123203 7.677 7.919 16.078 -0.2493 0.5585 -0.3600 +70532TIP3 H223204 7.613 7.908 16.215 0.1686 -1.6922 -0.3106 +70533TIP3 OH223205 9.434 8.460 11.405 -0.1166 0.4262 0.2778 +70533TIP3 H123206 9.462 8.540 11.450 -0.4767 0.0799 1.1476 +70533TIP3 H223207 9.407 8.402 11.476 0.7951 -0.7264 -0.2911 +70534TIP3 OH223208 9.323 6.716 14.395 -0.0625 -0.1215 -0.2543 +70534TIP3 H123209 9.415 6.724 14.417 -0.1324 1.0281 -0.3030 +70534TIP3 H223210 9.322 6.682 14.305 0.3021 -0.5104 -0.1093 +70535TIP3 OH223211 9.866 4.845 12.849 0.3617 -0.3464 0.2131 +70535TIP3 H123212 9.868 4.751 12.869 1.1312 -0.1943 0.9303 +70535TIP3 H223213 9.897 4.851 12.759 -0.7893 -0.8600 -0.2385 +70536TIP3 OH223214 2.148 2.905 10.818 0.0293 -0.2248 -0.0779 +70536TIP3 H123215 2.072 2.885 10.872 0.9325 2.7426 2.5594 +70536TIP3 H223216 2.114 2.965 10.751 -0.4906 -1.4872 -0.9947 +70537TIP3 OH223217 8.496 4.674 13.868 -0.0574 -0.7118 -0.1716 +70537TIP3 H123218 8.515 4.588 13.830 -0.4753 -0.7790 -0.2347 +70537TIP3 H223219 8.549 4.677 13.947 3.1399 0.5808 -2.1347 +70538TIP3 OH223220 1.779 9.969 10.725 -0.0765 0.2379 0.1589 +70538TIP3 H123221 1.868 9.997 10.749 -0.3170 -0.2470 1.7152 +70538TIP3 H223222 1.722 10.034 10.767 -0.6023 -1.8941 3.0163 +70539TIP3 OH223223 7.006 0.963 13.766 0.0722 0.4089 0.2196 +70539TIP3 H123224 7.079 0.942 13.708 -0.4283 -0.9681 0.0502 +70539TIP3 H223225 6.934 0.984 13.707 -0.2478 -0.3274 0.3349 +70540TIP3 OH223226 10.445 7.670 8.649 0.1183 0.6617 -0.3874 +70540TIP3 H123227 10.450 7.604 8.718 -3.8206 2.3287 1.8560 +70540TIP3 H223228 10.522 7.724 8.661 0.4346 -0.1622 1.5659 +70541TIP3 OH223229 10.611 6.363 14.478 -0.5307 -0.0202 0.0104 +70541TIP3 H123230 10.596 6.276 14.442 0.5782 -0.7536 1.2606 +70541TIP3 H223231 10.688 6.396 14.433 -2.1130 1.2428 -1.9804 +70542TIP3 OH223232 7.581 6.772 13.152 -0.4596 -0.1123 -0.5109 +70542TIP3 H123233 7.676 6.778 13.142 -0.4122 -1.2590 -0.8717 +70542TIP3 H223234 7.547 6.802 13.067 -0.3659 -0.9989 -0.8711 +70543TIP3 OH223235 8.812 10.439 9.814 0.2642 0.1354 -0.1162 +70543TIP3 H123236 8.794 10.416 9.905 0.0406 1.3001 0.1560 +70543TIP3 H223237 8.907 10.433 9.805 0.5837 2.4523 0.9432 +70544TIP3 OH223238 1.694 3.339 12.663 -0.5456 -0.1764 -0.2774 +70544TIP3 H123239 1.746 3.266 12.699 -0.7623 -0.6380 -0.8819 +70544TIP3 H223240 1.693 3.404 12.733 -0.0817 -0.6244 0.1587 +70545TIP3 OH223241 8.921 1.798 8.505 0.6126 -0.1166 0.5316 +70545TIP3 H123242 8.976 1.773 8.580 2.2488 -0.9734 -0.8799 +70545TIP3 H223243 8.971 1.771 8.428 -0.3013 2.1104 -0.9588 +70546TIP3 OH223244 7.036 2.472 11.436 0.3163 -0.0999 -0.1974 +70546TIP3 H123245 6.989 2.391 11.456 0.9003 -0.2251 0.7262 +70546TIP3 H223246 7.101 2.445 11.370 -0.1534 -0.1634 -0.6381 +70547TIP3 OH223247 9.699 7.129 12.839 -0.4501 0.0347 -0.2763 +70547TIP3 H123248 9.643 7.164 12.908 -1.7542 1.7342 -2.0516 +70547TIP3 H223249 9.705 7.035 12.857 -3.4958 -0.1383 0.3366 +70548TIP3 OH223250 10.419 1.723 13.811 0.1736 -0.1376 0.4027 +70548TIP3 H123251 10.395 1.680 13.893 -0.5133 -0.8578 -0.1558 +70548TIP3 H223252 10.361 1.799 13.806 -1.0721 -1.1014 -0.2699 +70549TIP3 OH223253 2.905 10.575 16.112 0.1749 -0.2759 0.2438 +70549TIP3 H123254 2.940 10.663 16.099 -1.0348 0.1322 -0.4989 +70549TIP3 H223255 2.835 10.586 16.176 1.2070 -1.0308 1.5374 +70550TIP3 OH223256 9.503 5.225 8.767 -0.0886 0.8109 -0.2434 +70550TIP3 H123257 9.473 5.266 8.848 -0.0014 -0.8007 0.6316 +70550TIP3 H223258 9.425 5.186 8.729 0.0897 0.5259 -0.3186 +70551TIP3 OH223259 8.202 3.656 11.306 0.0462 -0.1261 -0.5309 +70551TIP3 H123260 8.151 3.679 11.228 -1.7345 -2.2292 -0.0947 +70551TIP3 H223261 8.293 3.663 11.278 -0.4781 -2.5305 -3.4618 +70552TIP3 OH223262 5.794 4.276 12.327 -0.3032 0.1756 0.5708 +70552TIP3 H123263 5.716 4.330 12.339 -1.6454 -0.9480 -2.2481 +70552TIP3 H223264 5.760 4.190 12.304 1.7257 -0.2687 -1.0869 +70553TIP3 OH223265 2.825 2.208 13.490 -0.1450 0.6463 0.1727 +70553TIP3 H123266 2.846 2.301 13.502 -0.6345 0.8197 -0.2574 +70553TIP3 H223267 2.735 2.200 13.524 0.1620 0.1729 0.8922 +70554TIP3 OH223268 5.082 6.609 10.289 0.3430 -0.6801 0.2018 +70554TIP3 H123269 4.998 6.636 10.327 0.6525 -0.2335 0.5803 +70554TIP3 H223270 5.061 6.531 10.237 0.0104 -1.7370 1.8453 +70555TIP3 OH223271 9.874 9.992 12.252 -0.0877 0.4730 0.4852 +70555TIP3 H123272 9.928 9.978 12.174 1.1510 -2.2706 1.6705 +70555TIP3 H223273 9.936 10.018 12.320 -0.9381 1.4864 0.8953 +70556TIP3 OH223274 7.654 7.419 11.966 -0.3110 0.0732 0.2041 +70556TIP3 H123275 7.564 7.445 11.948 -0.5232 0.2898 1.4709 +70556TIP3 H223276 7.648 7.367 12.046 0.4801 -1.4408 -0.6824 +70557TIP3 OH223277 11.343 10.974 10.119 -0.0874 -0.0843 0.0517 +70557TIP3 H123278 11.426 10.955 10.162 0.6293 -1.2880 -1.7451 +70557TIP3 H223279 11.334 11.069 10.125 1.0430 -0.0128 0.9335 +70558TIP3 OH223280 2.457 8.107 11.500 -0.8184 0.1083 -0.1865 +70558TIP3 H123281 2.533 8.116 11.558 -0.3985 -1.5343 -0.4296 +70558TIP3 H223282 2.404 8.039 11.540 -1.5250 0.3493 -0.6966 +70559TIP3 OH223283 3.300 8.987 12.240 0.0528 -0.1155 -0.4197 +70559TIP3 H123284 3.377 9.027 12.280 1.9673 -0.8902 -3.0707 +70559TIP3 H223285 3.234 9.057 12.242 1.1970 0.9929 0.8084 +70560TIP3 OH223286 11.252 9.251 16.112 0.5093 -0.6734 0.4711 +70560TIP3 H123287 11.305 9.174 16.090 0.0995 -0.8401 0.0406 +70560TIP3 H223288 11.262 9.309 16.037 -0.0213 -0.7671 0.3197 +70561TIP3 OH223289 5.563 7.534 14.855 -0.6194 0.2075 -0.0956 +70561TIP3 H123290 5.520 7.481 14.787 -0.5879 -1.3757 1.0567 +70561TIP3 H223291 5.653 7.502 14.857 -0.0643 1.6589 -0.6595 +70562TIP3 OH223292 7.336 9.905 9.815 0.1480 -0.0121 0.3179 +70562TIP3 H123293 7.304 9.993 9.794 1.0672 -0.1334 -1.7808 +70562TIP3 H223294 7.261 9.848 9.796 0.5055 0.0333 -1.3581 +70563TIP3 OH223295 4.412 8.882 7.366 0.1695 0.1905 -0.2325 +70563TIP3 H123296 4.424 8.805 7.311 0.2887 0.4169 -0.5290 +70563TIP3 H223297 4.501 8.904 7.396 0.1240 0.1555 -0.0744 +70564TIP3 OH223298 10.462 6.069 10.149 0.5985 -0.2641 0.8136 +70564TIP3 H123299 10.550 6.040 10.172 1.1878 1.6049 1.0711 +70564TIP3 H223300 10.409 6.048 10.225 0.9832 -0.7110 0.9634 +70565TIP3 OH223301 11.687 6.511 15.803 1.0998 0.0446 -0.3281 +70565TIP3 H123302 11.618 6.561 15.761 0.3449 -0.5671 0.1643 +70565TIP3 H223303 11.705 6.558 15.884 -0.2371 -0.9231 0.5749 +70566TIP3 OH223304 7.918 4.086 13.564 0.8680 -0.0541 -0.1198 +70566TIP3 H123305 7.912 4.108 13.657 -0.5019 -0.9471 0.0333 +70566TIP3 H223306 7.934 4.170 13.521 -0.5413 0.7180 0.7671 +70567TIP3 OH223307 0.244 2.511 8.533 0.1147 -0.4789 -0.4780 +70567TIP3 H123308 0.320 2.568 8.544 -1.7208 1.7268 1.6162 +70567TIP3 H223309 0.207 2.537 8.448 0.5762 -0.1955 -0.5992 +70568TIP3 OH223310 10.577 6.385 8.335 0.2496 -0.7158 0.4766 +70568TIP3 H123311 10.595 6.478 8.352 -0.6178 0.2539 -2.9578 +70568TIP3 H223312 10.485 6.374 8.361 -0.0070 -0.2388 -0.1841 +70569TIP3 OH223313 6.500 7.055 13.927 0.4243 0.2365 0.8421 +70569TIP3 H123314 6.475 7.147 13.917 -3.3416 -0.8235 -1.4183 +70569TIP3 H223315 6.455 7.027 14.006 -0.8784 -0.2856 -0.0517 +70570TIP3 OH223316 7.798 6.488 15.505 0.1163 -0.0791 0.1721 +70570TIP3 H123317 7.882 6.516 15.541 0.5328 -0.3439 -0.5734 +70570TIP3 H223318 7.786 6.399 15.538 0.1849 -0.0835 0.1854 +70571TIP3 OH223319 0.812 3.602 13.302 0.4764 0.1567 0.4147 +70571TIP3 H123320 0.822 3.650 13.384 2.7328 -0.2074 0.4143 +70571TIP3 H223321 0.898 3.607 13.261 -0.5138 0.0417 -1.7996 +70572TIP3 OH223322 6.706 4.309 10.406 0.2764 -0.7934 0.0862 +70572TIP3 H123323 6.734 4.304 10.498 -0.7280 0.4679 0.4807 +70572TIP3 H223324 6.700 4.403 10.388 0.9609 -1.0161 -1.4439 +70573TIP3 OH223325 9.064 3.853 9.175 0.0149 0.3075 0.0578 +70573TIP3 H123326 9.110 3.901 9.244 -0.1700 0.0677 0.3482 +70573TIP3 H223327 8.998 3.801 9.221 -2.5062 2.7261 -0.4844 +70574TIP3 OH223328 4.048 9.848 11.389 -0.2505 -0.1257 -0.5876 +70574TIP3 H123329 3.970 9.848 11.333 -1.9254 1.5129 1.5703 +70574TIP3 H223330 4.019 9.806 11.470 1.4474 -0.4103 -0.0977 +70575TIP3 OH223331 7.314 3.084 9.422 0.4332 -0.2938 0.3327 +70575TIP3 H123332 7.390 3.052 9.471 -0.9028 -1.6214 1.6405 +70575TIP3 H223333 7.240 3.038 9.461 -1.0238 0.7702 -1.0827 +70576TIP3 OH223334 2.899 11.406 11.671 -0.0756 -0.0774 0.1097 +70576TIP3 H123335 2.926 11.498 11.665 -0.6862 0.0636 -0.7892 +70576TIP3 H223336 2.965 11.359 11.620 0.3631 -0.1678 0.7597 +70577TIP3 OH223337 11.627 10.880 9.414 -0.2150 0.4270 -0.6272 +70577TIP3 H123338 11.577 10.872 9.495 0.0846 -0.5090 -0.5191 +70577TIP3 H223339 11.615 10.795 9.370 0.6635 0.4671 -0.9542 +70578TIP3 OH223340 10.517 11.555 15.351 -0.4430 -0.5821 -0.1979 +70578TIP3 H123341 10.563 11.609 15.286 -0.0114 -0.6671 0.0286 +70578TIP3 H223342 10.521 11.466 15.316 -2.6124 -0.2583 -1.3899 +70579TIP3 OH223343 10.435 4.352 8.647 0.6035 0.2466 0.1421 +70579TIP3 H123344 10.480 4.379 8.727 2.1493 0.1615 -0.6646 +70579TIP3 H223345 10.440 4.256 8.647 -1.6109 0.0570 1.1434 +70580TIP3 OH223346 4.535 10.957 10.442 0.4498 0.1205 0.0905 +70580TIP3 H123347 4.482 11.036 10.430 -0.5287 -0.6568 -0.8308 +70580TIP3 H223348 4.604 10.963 10.376 -1.7898 -1.5349 -2.5951 +70581TIP3 OH223349 5.222 9.351 9.863 0.1762 -0.4315 -0.9000 +70581TIP3 H123350 5.137 9.309 9.857 0.9187 -2.4421 1.0696 +70581TIP3 H223351 5.269 9.322 9.784 -0.0413 -1.6360 -0.6050 +70582TIP3 OH223352 11.216 5.706 15.595 -0.0698 -0.0271 0.6073 +70582TIP3 H123353 11.177 5.630 15.551 2.5248 -1.4997 0.6161 +70582TIP3 H223354 11.203 5.778 15.534 -0.4477 -1.0498 -0.5620 +70583TIP3 OH223355 4.060 3.733 12.201 0.0355 0.2119 0.0026 +70583TIP3 H123356 4.060 3.758 12.293 -0.8975 -0.6440 0.2518 +70583TIP3 H223357 3.970 3.705 12.183 0.6717 -1.6445 -0.5851 +70584TIP3 OH223358 5.899 7.520 11.018 0.1338 -0.6483 0.4301 +70584TIP3 H123359 5.806 7.517 11.039 0.0706 1.0181 0.5346 +70584TIP3 H223360 5.943 7.535 11.102 0.3955 -0.3631 0.2471 +70585TIP3 OH223361 8.935 0.904 8.978 0.2322 -0.3926 0.1146 +70585TIP3 H123362 8.873 0.963 9.020 -0.5477 -0.3591 -1.0501 +70585TIP3 H223363 8.961 0.843 9.048 -1.1518 -0.4553 0.6057 +70586TIP3 OH223364 5.159 3.089 15.377 -0.0872 -0.3549 0.0734 +70586TIP3 H123365 5.209 3.130 15.306 0.6100 0.3216 0.9399 +70586TIP3 H223366 5.135 3.003 15.342 0.2659 -0.0464 -0.9711 +70587TIP3 OH223367 5.401 3.049 13.293 0.5606 -0.3496 0.8747 +70587TIP3 H123368 5.430 2.992 13.364 2.0007 -0.0533 0.5605 +70587TIP3 H223369 5.393 2.991 13.217 1.1384 -0.2901 0.7689 +70588TIP3 OH223370 5.052 0.217 12.274 -0.3378 -0.2881 -0.4349 +70588TIP3 H123371 5.118 0.217 12.205 -0.1900 0.1993 -0.3001 +70588TIP3 H223372 5.072 0.139 12.326 2.0065 1.3458 1.3448 +70589TIP3 OH223373 7.644 2.877 13.400 -0.5781 -0.2011 0.1621 +70589TIP3 H123374 7.553 2.863 13.428 -1.3997 -1.2267 -2.6233 +70589TIP3 H223375 7.640 2.871 13.304 2.2500 1.0152 -0.1262 +70590TIP3 OH223376 3.183 9.717 10.028 0.3160 -0.2007 0.2446 +70590TIP3 H123377 3.257 9.729 10.087 0.4214 0.7839 -0.0737 +70590TIP3 H223378 3.223 9.702 9.942 0.1848 2.3832 -0.3304 +70591TIP3 OH223379 7.114 7.415 13.508 0.2463 0.3118 -0.0912 +70591TIP3 H123380 7.088 7.323 13.507 1.7732 -0.1629 0.2886 +70591TIP3 H223381 7.141 7.431 13.599 2.3851 0.3655 -0.6785 +70592TIP3 OH223382 11.575 10.720 11.653 0.4927 0.0047 -0.0544 +70592TIP3 H123383 11.522 10.643 11.678 1.2128 0.0870 1.9379 +70592TIP3 H223384 11.656 10.709 11.702 1.1966 1.3063 -0.8931 +70593TIP3 OH223385 1.075 9.880 9.842 -1.0602 0.2168 0.6290 +70593TIP3 H123386 1.020 9.908 9.769 1.0378 -0.0907 -1.1907 +70593TIP3 H223387 1.090 9.787 9.825 -0.6869 0.0947 1.5779 +70594TIP3 OH223388 11.308 0.179 10.375 -0.0303 0.4341 0.4086 +70594TIP3 H123389 11.331 0.114 10.442 -0.6973 -0.0748 0.1523 +70594TIP3 H223390 11.348 0.147 10.295 0.7058 1.0060 0.5378 +70595TIP3 OH223391 8.214 7.332 10.417 -0.3031 -0.0356 -0.0826 +70595TIP3 H123392 8.295 7.317 10.465 -0.0227 -1.4712 -0.9367 +70595TIP3 H223393 8.169 7.247 10.418 -1.4797 0.5633 -0.1899 +70596TIP3 OH223394 3.445 8.123 9.916 0.2562 -0.5294 -0.0561 +70596TIP3 H123395 3.351 8.135 9.927 0.2862 0.1692 -0.5383 +70596TIP3 H223396 3.484 8.173 9.987 0.2970 0.2675 -0.6222 +70597TIP3 OH223397 2.358 5.942 8.605 0.1105 0.3446 0.7373 +70597TIP3 H123398 2.310 5.865 8.574 -0.0774 0.4966 0.6442 +70597TIP3 H223399 2.381 5.989 8.526 0.7399 0.0864 0.7638 +70598TIP3 OH223400 8.247 9.372 15.999 0.5640 -0.1177 -0.0164 +70598TIP3 H123401 8.204 9.399 15.918 -0.7012 1.3554 1.0663 +70598TIP3 H223402 8.293 9.291 15.977 0.7802 0.5619 -2.3344 +70599TIP3 OH223403 0.574 0.565 8.389 -0.2524 0.6232 0.4150 +70599TIP3 H123404 0.658 0.608 8.407 1.0629 -0.3211 -2.7582 +70599TIP3 H223405 0.556 0.586 8.298 -2.1602 -1.3281 0.2764 +70600TIP3 OH223406 3.299 3.304 14.890 -0.3112 -0.0739 0.4462 +70600TIP3 H123407 3.242 3.234 14.920 -0.3250 0.3448 1.4368 +70600TIP3 H223408 3.306 3.291 14.796 -0.9239 -0.9491 0.5139 +70601TIP3 OH223409 11.068 9.204 12.407 -0.3555 0.3223 -0.0962 +70601TIP3 H123410 11.137 9.231 12.347 0.8956 -1.3253 0.5355 +70601TIP3 H223411 11.106 9.217 12.494 -1.4343 0.8797 0.3053 +70602TIP3 OH223412 3.300 7.132 12.918 0.4271 -0.1075 -0.4436 +70602TIP3 H123413 3.387 7.123 12.877 -0.4024 4.1059 -3.9129 +70602TIP3 H223414 3.264 7.211 12.878 -3.8662 0.0751 3.1283 +70603TIP3 OH223415 1.575 5.754 10.067 -0.7930 0.2771 -0.9708 +70603TIP3 H123416 1.565 5.849 10.066 -0.5433 0.3040 -0.7387 +70603TIP3 H223417 1.669 5.739 10.059 -0.7218 0.0664 0.1884 +70604TIP3 OH223418 5.068 4.369 11.518 0.0416 -0.1998 -0.1654 +70604TIP3 H123419 5.055 4.394 11.427 -0.7863 0.6845 0.1798 +70604TIP3 H223420 4.980 4.347 11.549 -0.0059 1.4449 0.9696 +70605TIP3 OH223421 10.102 11.709 11.193 0.3576 -0.0110 -0.0417 +70605TIP3 H123422 10.040 11.638 11.215 0.3111 -0.7381 -2.2511 +70605TIP3 H223423 10.132 11.742 11.277 -0.6519 -1.7780 1.0681 +70606TIP3 OH223424 4.569 5.553 7.618 0.0311 -0.4449 -0.5795 +70606TIP3 H123425 4.524 5.469 7.618 -0.6494 -0.0833 -0.5828 +70606TIP3 H223426 4.546 5.593 7.702 2.6343 -1.4536 0.7330 +70607TIP3 OH223427 1.127 1.738 12.439 0.0640 -0.0877 -0.1181 +70607TIP3 H123428 1.031 1.734 12.442 0.0280 0.8931 0.5189 +70607TIP3 H223429 1.154 1.752 12.530 0.8348 -0.6871 -0.2460 +70608TIP3 OH223430 4.030 10.263 7.767 0.3586 0.4802 -0.0206 +70608TIP3 H123431 3.974 10.340 7.777 -1.0406 -0.7517 2.8721 +70608TIP3 H223432 3.968 10.192 7.746 1.1160 -0.4448 0.7643 +70609TIP3 OH223433 2.378 9.591 10.243 -0.2949 -0.2683 0.1224 +70609TIP3 H123434 2.356 9.531 10.314 0.3530 -1.1497 -0.3971 +70609TIP3 H223435 2.318 9.665 10.254 -0.3459 -0.4914 1.4416 +70610TIP3 OH223436 7.816 0.495 16.427 -0.2627 -0.1563 -0.6858 +70610TIP3 H123437 7.867 0.415 16.420 0.8011 0.4317 0.0333 +70610TIP3 H223438 7.810 0.512 16.521 -2.0791 -0.3819 -0.7281 +70611TIP3 OH223439 9.769 7.490 13.655 -0.2106 0.1391 0.5376 +70611TIP3 H123440 9.811 7.405 13.664 -0.9430 -0.0615 2.6477 +70611TIP3 H223441 9.837 7.553 13.680 -0.2245 0.0474 0.8064 +70612TIP3 OH223442 3.457 8.558 9.177 -0.4680 -0.5671 0.1978 +70612TIP3 H123443 3.387 8.601 9.226 0.3189 0.4132 0.4798 +70612TIP3 H223444 3.429 8.566 9.085 -1.5328 -1.6712 0.4074 +70613TIP3 OH223445 10.590 1.021 11.243 -0.1548 -0.6508 0.0041 +70613TIP3 H123446 10.498 1.005 11.222 -0.0958 0.1995 -1.0113 +70613TIP3 H223447 10.638 0.955 11.192 -0.1492 -0.2524 -0.5203 +70614TIP3 OH223448 8.297 8.847 10.063 0.3920 0.0218 -0.0965 +70614TIP3 H123449 8.278 8.772 10.119 3.0074 -0.3563 0.3629 +70614TIP3 H223450 8.325 8.809 9.980 -1.0962 0.5717 -0.9008 +70615TIP3 OH223451 6.432 6.750 8.218 -0.2425 0.5020 0.2828 +70615TIP3 H123452 6.359 6.692 8.201 0.6464 -0.7649 0.6320 +70615TIP3 H223453 6.400 6.837 8.195 -2.1705 0.1297 1.3667 +70616TIP3 OH223454 6.732 5.726 10.754 0.1051 -0.2172 0.7994 +70616TIP3 H123455 6.743 5.768 10.668 0.2525 -0.3902 0.7329 +70616TIP3 H223456 6.772 5.640 10.744 -0.2265 -0.3886 0.9253 +70617TIP3 OH223457 5.246 3.836 11.615 -0.2439 0.1887 0.1810 +70617TIP3 H123458 5.274 3.910 11.668 -0.5967 -0.2351 0.9821 +70617TIP3 H223459 5.167 3.866 11.571 -2.0508 -0.5588 2.6802 +70618TIP3 OH223460 8.493 4.309 7.965 0.0920 0.4906 -0.0595 +70618TIP3 H123461 8.415 4.364 7.964 -0.0467 0.3269 0.6861 +70618TIP3 H223462 8.492 4.264 7.881 -1.5196 -0.7559 0.5835 +70619TIP3 OH223463 0.761 3.910 14.611 0.1422 -1.2889 0.2418 +70619TIP3 H123464 0.809 3.912 14.694 2.0332 -2.7074 -0.7331 +70619TIP3 H223465 0.813 3.965 14.552 -0.0941 -1.8670 -0.5221 +70620TIP3 OH223466 5.608 3.855 14.832 0.2519 -0.0777 -0.4708 +70620TIP3 H123467 5.686 3.826 14.880 1.2677 -0.2311 -2.1179 +70620TIP3 H223468 5.535 3.811 14.876 1.4513 -2.9817 -1.1092 +70621TIP3 OH223469 8.887 8.569 11.370 0.1437 -0.0631 0.6702 +70621TIP3 H123470 8.823 8.599 11.433 0.9468 0.3493 1.3005 +70621TIP3 H223471 8.892 8.639 11.305 -2.2555 -1.3699 -1.1187 +70622TIP3 OH223472 1.022 0.010 9.556 -0.1904 -0.4038 -0.2646 +70622TIP3 H123473 1.077 -0.052 9.604 0.0652 -2.3687 -2.8785 +70622TIP3 H223474 1.084 0.070 9.514 -0.3767 0.8097 1.1140 +70623TIP3 OH223475 7.448 6.243 12.180 0.3686 -0.0429 0.2020 +70623TIP3 H123476 7.444 6.268 12.088 1.7168 0.1499 0.1827 +70623TIP3 H223477 7.537 6.212 12.193 0.3754 0.4782 1.5792 +70624TIP3 OH223478 0.533 3.981 12.415 0.0003 0.1774 0.1075 +70624TIP3 H123479 0.498 4.066 12.389 -1.3584 0.4533 2.5913 +70624TIP3 H223480 0.621 4.000 12.446 -0.8843 1.0490 2.2598 +70625TIP3 OH223481 5.138 4.409 13.701 -0.1295 -0.2372 -0.3341 +70625TIP3 H123482 5.230 4.423 13.723 -0.1585 -1.0132 0.3181 +70625TIP3 H223483 5.090 4.467 13.760 -0.0742 0.0172 -0.5354 +70626TIP3 OH223484 4.084 9.121 13.874 0.2292 -0.4017 0.5076 +70626TIP3 H123485 4.012 9.175 13.842 -0.8589 -1.1003 1.6588 +70626TIP3 H223486 4.108 9.065 13.800 1.2082 1.4354 -0.6239 +70627TIP3 OH223487 4.929 6.461 14.156 0.4133 0.2549 0.2261 +70627TIP3 H123488 4.923 6.542 14.206 -2.9386 0.5670 -0.4217 +70627TIP3 H223489 4.867 6.401 14.199 -1.1707 -0.0773 -2.2807 +70628TIP3 OH223490 1.241 7.614 8.374 -0.0925 -0.4372 0.5960 +70628TIP3 H123491 1.213 7.527 8.402 0.5667 -0.3648 1.5283 +70628TIP3 H223492 1.253 7.662 8.456 1.3125 -0.0344 0.1706 +70629TIP3 OH223493 4.508 4.621 10.293 0.2651 -0.0290 0.1426 +70629TIP3 H123494 4.422 4.579 10.301 0.1786 -0.0438 -0.7036 +70629TIP3 H223495 4.543 4.622 10.382 -0.3221 -0.6438 0.3928 +70630TIP3 OH223496 7.338 2.214 13.530 0.0372 -0.4567 0.2695 +70630TIP3 H123497 7.341 2.280 13.599 1.4945 0.3420 -0.5119 +70630TIP3 H223498 7.280 2.252 13.464 -0.1200 -0.5126 0.3761 +70631TIP3 OH223499 7.714 9.776 13.985 -0.7263 0.2764 -0.2049 +70631TIP3 H123500 7.795 9.814 14.019 0.2238 -1.6936 -0.0792 +70631TIP3 H223501 7.710 9.805 13.894 -0.6101 1.4984 0.1664 +70632TIP3 OH223502 3.823 0.838 10.421 -0.0288 -0.3434 -0.1248 +70632TIP3 H123503 3.902 0.885 10.394 0.7282 0.0032 2.4236 +70632TIP3 H223504 3.834 0.751 10.383 0.0965 0.5482 -2.2649 +70633TIP3 OH223505 4.902 11.076 9.165 -0.2149 0.5681 0.2760 +70633TIP3 H123506 4.962 11.073 9.091 -1.5707 0.3754 -0.8710 +70633TIP3 H223507 4.868 11.166 9.166 -0.4568 0.4783 0.4383 +70634TIP3 OH223508 9.510 11.369 16.423 0.7007 -0.3694 0.1784 +70634TIP3 H123509 9.541 11.458 16.406 -1.2552 0.2050 -0.6841 +70634TIP3 H223510 9.530 11.320 16.343 1.7104 -0.7161 0.6246 +70635TIP3 OH223511 7.577 4.690 9.688 -0.7193 0.3085 0.4336 +70635TIP3 H123512 7.661 4.648 9.705 -0.4049 0.0047 -1.5996 +70635TIP3 H223513 7.598 4.766 9.634 -1.7051 0.5005 0.2923 +70636TIP3 OH223514 9.773 9.868 14.570 0.5845 -0.1761 -0.5455 +70636TIP3 H123515 9.761 9.796 14.632 -0.5485 -0.2433 -0.8179 +70636TIP3 H223516 9.803 9.941 14.624 1.6678 -0.8200 -0.2551 +70637TIP3 OH223517 2.220 3.976 11.459 0.0050 0.2121 -0.0466 +70637TIP3 H123518 2.164 4.047 11.427 0.3709 0.8448 0.6938 +70637TIP3 H223519 2.195 3.900 11.406 -0.6698 0.7942 -0.5779 +70638TIP3 OH223520 2.546 5.116 12.575 0.0017 0.3577 -0.2534 +70638TIP3 H123521 2.474 5.058 12.551 0.0603 0.1852 -0.0118 +70638TIP3 H223522 2.606 5.060 12.626 -0.1919 0.7632 0.4204 +70639TIP3 OH223523 0.528 11.590 9.955 -0.1682 0.5749 -0.4083 +70639TIP3 H123524 0.601 11.606 10.015 -0.5627 -2.0628 0.9415 +70639TIP3 H223525 0.478 11.672 9.955 0.9063 1.2963 1.3826 +70640TIP3 OH223526 0.601 11.674 11.880 -0.4582 0.0067 0.1230 +70640TIP3 H123527 0.573 11.601 11.935 0.1862 -0.7022 -0.4754 +70640TIP3 H223528 0.526 11.734 11.879 -0.2969 0.3047 2.1977 +70641TIP3 OH223529 6.316 11.685 8.018 -0.2969 0.6692 0.3406 +70641TIP3 H123530 6.275 11.623 7.959 0.4602 1.0504 -0.6056 +70641TIP3 H223531 6.385 11.727 7.966 0.4668 0.9335 1.5157 +70642TIP3 OH223532 1.974 0.117 8.141 -0.3851 0.3753 -0.1275 +70642TIP3 H123533 1.973 0.027 8.174 -1.2106 0.9329 1.4527 +70642TIP3 H223534 2.026 0.112 8.061 -0.1313 -1.4444 0.1031 +70643TIP3 OH223535 8.454 2.769 14.473 -0.0520 -0.1424 -0.1042 +70643TIP3 H123536 8.540 2.807 14.486 0.3477 -0.9318 -0.4030 +70643TIP3 H223537 8.454 2.738 14.383 -0.1989 -1.2476 0.2598 +70644TIP3 OH223538 8.911 4.924 14.023 -0.0014 0.3505 0.3626 +70644TIP3 H123539 8.949 4.839 14.000 1.4445 0.6932 1.3724 +70644TIP3 H223540 8.882 4.960 13.940 3.9256 1.0188 -0.9197 +70645TIP3 OH223541 5.954 11.196 18.687 -0.3190 -0.0372 -0.0972 +70645TIP3 H123542 5.980 11.106 18.666 -0.5977 -0.5068 1.4503 +70645TIP3 H223543 5.888 11.218 18.621 -0.5395 -1.1216 -0.2532 +70646TIP3 OH223544 7.186 6.247 7.293 0.2055 0.3887 0.0318 +70646TIP3 H123545 7.131 6.173 7.318 -0.2908 0.8998 0.4726 +70646TIP3 H223546 7.235 6.216 7.217 0.2293 -0.4954 0.3958 +70647TIP3 OH223547 4.738 10.225 13.644 -0.0932 -0.1712 -0.3042 +70647TIP3 H123548 4.753 10.300 13.586 0.5740 -1.0307 -1.2630 +70647TIP3 H223549 4.717 10.265 13.729 0.7591 1.1174 -0.6635 +70648TIP3 OH223550 10.045 8.257 9.813 -0.4972 0.3984 0.1168 +70648TIP3 H123551 10.106 8.231 9.744 -0.2077 -0.5544 0.7240 +70648TIP3 H223552 10.057 8.192 9.882 -2.3489 0.0599 0.1706 +70649TIP3 OH223553 3.086 6.631 14.147 0.5313 0.3538 0.6799 +70649TIP3 H123554 3.172 6.589 14.142 0.5469 0.3760 0.7627 +70649TIP3 H223555 3.087 6.695 14.075 -0.3077 -1.2701 -0.8502 +70650TIP3 OH223556 11.495 2.463 12.417 0.0010 -0.2175 0.2884 +70650TIP3 H123557 11.491 2.461 12.321 -0.4447 0.0541 0.2978 +70650TIP3 H223558 11.406 2.484 12.444 0.5418 1.7899 0.6827 +70651TIP3 OH223559 7.930 10.360 16.033 0.0369 -0.2015 -0.3536 +70651TIP3 H123560 7.878 10.376 15.955 0.2286 0.1457 -0.4125 +70651TIP3 H223561 7.960 10.447 16.061 1.7581 -0.5065 -1.1349 +70652TIP3 OH223562 2.548 9.188 12.373 0.4183 -0.2685 -0.3558 +70652TIP3 H123563 2.593 9.110 12.407 1.1952 -0.2232 -1.2215 +70652TIP3 H223564 2.457 9.160 12.362 0.0145 -0.1646 2.0738 +70653TIP3 OH223565 11.577 0.940 12.965 -0.0419 -0.9781 0.0729 +70653TIP3 H123566 11.513 0.875 12.936 2.0111 -2.8218 -0.5296 +70653TIP3 H223567 11.595 0.917 13.056 0.9596 -1.5069 -0.2507 +70654TIP3 OH223568 3.353 6.051 9.950 0.1890 0.0158 1.2506 +70654TIP3 H123569 3.349 6.048 9.854 1.5004 -1.5594 1.1851 +70654TIP3 H223570 3.360 6.143 9.972 -1.7710 0.5281 -0.0628 +70655TIP3 OH223571 8.133 9.999 12.556 -0.1033 0.6876 0.0468 +70655TIP3 H123572 8.156 9.965 12.642 -0.6807 0.8495 0.2706 +70655TIP3 H223573 8.120 9.921 12.502 -0.2307 0.5773 0.2368 +70656TIP3 OH223574 4.714 0.433 8.942 0.2663 -0.4182 -0.6857 +70656TIP3 H123575 4.700 0.517 8.899 0.2961 -0.9638 -1.7999 +70656TIP3 H223576 4.797 0.442 8.988 -0.1015 0.4030 -0.1575 +70657TIP3 OH223577 7.290 10.313 10.644 0.4123 -0.1833 0.5143 +70657TIP3 H123578 7.205 10.346 10.675 1.0575 0.9696 1.1347 +70657TIP3 H223579 7.299 10.227 10.684 0.0021 0.1391 1.3103 +70658TIP3 OH223580 10.091 3.323 16.017 -0.1813 -0.1693 -0.3777 +70658TIP3 H123581 10.101 3.270 16.096 -1.7876 -0.2662 -0.2100 +70658TIP3 H223582 10.094 3.260 15.945 2.0715 -0.0046 -0.5120 +70659TIP3 OH223583 5.530 11.019 15.848 -0.1453 -0.3424 0.3883 +70659TIP3 H123584 5.462 10.983 15.905 -0.7995 -1.3276 -0.9557 +70659TIP3 H223585 5.483 11.076 15.787 0.2053 -1.0083 -0.5400 +70660TIP3 OH223586 7.833 10.832 10.172 0.5624 -0.1393 -0.4785 +70660TIP3 H123587 7.743 10.809 10.151 0.2123 1.2885 -0.6611 +70660TIP3 H223588 7.880 10.821 10.089 0.4909 -0.5810 -0.4610 +70661TIP3 OH223589 6.762 10.675 8.497 0.6404 0.2362 -0.4787 +70661TIP3 H123590 6.741 10.747 8.556 3.2416 1.1133 -0.4902 +70661TIP3 H223591 6.724 10.701 8.413 -1.1963 0.0157 0.2438 +70662TIP3 OH223592 6.731 11.220 16.092 0.2074 -0.0403 0.0608 +70662TIP3 H123593 6.753 11.127 16.090 -0.4465 -0.1987 -1.7875 +70662TIP3 H223594 6.655 11.225 16.150 1.3636 -0.3472 1.6592 +70663TIP3 OH223595 8.046 5.494 10.038 0.0287 -0.8029 -0.2337 +70663TIP3 H123596 7.962 5.478 9.996 -1.0871 -0.5861 1.8250 +70663TIP3 H223597 8.046 5.588 10.057 0.8090 -0.7704 -0.3628 +70664TIP3 OH223598 8.813 7.107 12.622 -0.3118 -0.1456 0.9729 +70664TIP3 H123599 8.749 7.037 12.608 0.7313 -1.0948 0.7745 +70664TIP3 H223600 8.799 7.167 12.548 -2.5796 0.9869 2.2240 +70665TIP3 OH223601 3.686 2.930 12.043 -0.6118 -0.0105 -0.5720 +70665TIP3 H123602 3.703 2.839 12.069 -0.4240 0.2893 0.4053 +70665TIP3 H223603 3.595 2.946 12.067 0.0638 0.8183 1.6705 +70666TIP3 OH223604 0.233 6.877 15.318 -0.1106 0.1799 0.1501 +70666TIP3 H123605 0.165 6.888 15.383 -1.4274 -0.7432 -1.0136 +70666TIP3 H223606 0.259 6.785 15.325 -1.6062 -0.4532 -1.8233 +70667TIP3 OH223607 5.312 7.061 10.506 0.2434 0.5499 -0.0716 +70667TIP3 H123608 5.308 7.055 10.602 -0.0342 1.4427 -0.0178 +70667TIP3 H223609 5.349 6.977 10.479 -0.7214 -0.1843 0.7506 +70668TIP3 OH223610 1.024 1.896 11.764 -0.4142 -0.6969 -0.0390 +70668TIP3 H123611 0.995 1.975 11.719 -1.4317 0.8334 3.0903 +70668TIP3 H223612 0.968 1.827 11.728 0.1498 -0.0090 -2.4604 +70669TIP3 OH223613 10.083 4.351 10.397 -0.0725 -0.3142 0.2047 +70669TIP3 H123614 10.178 4.358 10.393 -0.0197 3.1851 2.6871 +70669TIP3 H223615 10.066 4.280 10.459 1.1785 1.3993 2.6837 +70670TIP3 OH223616 7.127 4.094 13.442 0.8233 -0.1121 -0.6567 +70670TIP3 H123617 7.038 4.077 13.412 0.5016 -0.4079 0.4392 +70670TIP3 H223618 7.183 4.064 13.370 0.0517 -0.0415 -1.2941 +70671TIP3 OH223619 5.247 11.390 12.727 0.0374 -0.3385 0.6627 +70671TIP3 H123620 5.236 11.421 12.817 3.7434 0.5959 0.9786 +70671TIP3 H223621 5.252 11.469 12.674 -1.1899 -0.8564 -0.2723 +70672TIP3 OH223622 8.966 6.697 13.594 -0.2323 0.0038 0.7980 +70672TIP3 H123623 8.889 6.745 13.626 -0.7007 0.8158 -1.3551 +70672TIP3 H223624 8.941 6.605 13.598 -1.1532 0.2388 0.4945 +70673TIP3 OH223625 10.764 4.118 13.343 0.1942 0.6623 -0.2900 +70673TIP3 H123626 10.842 4.097 13.293 -0.5868 -0.0194 -1.2828 +70673TIP3 H223627 10.692 4.112 13.279 -0.5764 2.1035 0.3942 +70674TIP3 OH223628 6.408 1.869 11.275 0.0061 0.0168 -0.5270 +70674TIP3 H123629 6.381 1.906 11.192 0.2944 -0.4479 -0.8341 +70674TIP3 H223630 6.457 1.790 11.252 -0.5059 -0.5014 0.1063 +70675TIP3 OH223631 10.346 10.504 13.305 0.4748 -0.4817 0.2526 +70675TIP3 H123632 10.257 10.518 13.272 -0.7022 -4.0129 1.4484 +70675TIP3 H223633 10.380 10.431 13.253 2.2998 0.0927 0.5550 +70676TIP3 OH223634 5.176 7.193 0.471 -0.3523 -0.2554 0.1225 +70676TIP3 H123635 5.100 7.193 0.414 -1.4342 -0.2372 1.5206 +70676TIP3 H223636 5.171 7.110 0.518 0.0219 0.1078 0.8196 +70677TIP3 OH223637 8.552 7.425 11.604 0.1100 -0.2765 -0.0502 +70677TIP3 H123638 8.510 7.503 11.569 -0.2780 -0.2623 0.4392 +70677TIP3 H223639 8.627 7.411 11.547 0.3529 0.6246 0.0392 +70678TIP3 OH223640 5.888 8.241 9.718 -0.0433 -0.2850 0.1950 +70678TIP3 H123641 5.888 8.335 9.737 -0.2947 -0.3319 0.4307 +70678TIP3 H223642 5.818 8.206 9.772 -0.9541 -0.3815 -1.0170 +70679TIP3 OH223643 7.547 4.368 13.880 -0.2104 0.1448 0.4144 +70679TIP3 H123644 7.466 4.329 13.914 -1.3308 1.1929 -0.9213 +70679TIP3 H223645 7.590 4.405 13.957 0.1097 -2.2522 1.4856 +70680TIP3 OH223646 9.055 4.798 11.767 0.2436 0.4991 0.1500 +70680TIP3 H123647 9.105 4.734 11.818 -1.2432 0.6706 1.9267 +70680TIP3 H223648 8.997 4.744 11.712 0.1247 0.2950 0.4676 +70681TIP3 OH223649 10.078 1.135 12.528 -0.9378 0.1969 0.6745 +70681TIP3 H123650 9.994 1.179 12.544 -0.4596 1.4274 -0.0417 +70681TIP3 H223651 10.123 1.137 12.613 -0.8453 1.2904 0.6099 +70682TIP3 OH223652 0.680 4.033 7.644 0.1383 0.3161 0.2143 +70682TIP3 H123653 0.588 4.050 7.667 0.4082 1.7517 0.3049 +70682TIP3 H223654 0.691 3.939 7.660 -1.5980 -0.1244 -0.8215 +70683TIP3 OH223655 6.168 6.030 13.477 -0.3150 -0.0894 -0.1227 +70683TIP3 H123656 6.119 6.111 13.489 -2.2981 -1.1326 -0.8434 +70683TIP3 H223657 6.179 5.995 13.566 -1.2084 -0.0297 0.0137 +70684TIP3 OH223658 7.907 2.458 13.367 0.1298 -0.5196 -0.1788 +70684TIP3 H123659 7.848 2.513 13.418 -2.0413 -2.0939 -0.8572 +70684TIP3 H223660 7.983 2.446 13.423 0.2031 2.2011 0.4181 +70685TIP3 OH223661 9.179 0.026 13.396 0.4452 0.2019 -0.0549 +70685TIP3 H123662 9.163 0.090 13.465 1.1440 1.3109 -0.8881 +70685TIP3 H223663 9.092 0.005 13.362 0.0802 -0.5069 1.2697 +70686TIP3 OH223664 10.073 8.559 13.177 -0.0329 0.2893 0.0504 +70686TIP3 H123665 10.090 8.605 13.095 -1.2853 -0.8053 -0.8732 +70686TIP3 H223666 10.155 8.512 13.195 0.2276 0.4678 -0.6189 +70687TIP3 OH223667 9.313 2.083 9.230 -0.4615 0.1540 0.0579 +70687TIP3 H123668 9.408 2.086 9.231 -0.4058 -0.4242 -1.0773 +70687TIP3 H223669 9.291 1.995 9.261 -0.4852 -0.6156 -1.9406 +70688TIP3 OH223670 7.006 9.567 14.523 0.8567 -0.5761 0.4805 +70688TIP3 H123671 6.923 9.568 14.476 0.6254 -1.9175 0.8273 +70688TIP3 H223672 7.044 9.482 14.503 1.8181 -0.2596 0.9033 +70689TIP3 OH223673 1.296 8.730 8.038 -0.5112 -0.1999 0.3772 +70689TIP3 H123674 1.214 8.767 8.007 -0.3495 -1.0768 -1.1995 +70689TIP3 H223675 1.294 8.639 8.009 0.7177 -0.4221 0.9248 +70690TIP3 OH223676 6.988 7.945 10.353 0.1395 -0.2216 0.3885 +70690TIP3 H123677 6.968 7.886 10.280 0.3956 1.4079 -1.0839 +70690TIP3 H223678 7.067 7.907 10.393 0.4991 -0.7182 -0.7312 +70691TIP3 OH223679 4.111 0.421 14.502 -0.2267 -0.0409 -0.1627 +70691TIP3 H123680 4.052 0.479 14.549 -0.1232 0.6268 -0.8282 +70691TIP3 H223681 4.088 0.435 14.409 -0.8040 -1.7112 -0.3075 +70692TIP3 OH223682 1.571 9.224 11.100 -0.4536 0.5460 0.3134 +70692TIP3 H123683 1.534 9.173 11.028 -0.0206 0.0676 0.4263 +70692TIP3 H223684 1.506 9.292 11.117 0.6372 2.4808 -2.4631 +70693TIP3 OH223685 3.205 1.690 15.207 -0.2420 0.3522 -0.0831 +70693TIP3 H123686 3.165 1.607 15.180 0.7622 -0.4200 0.6758 +70693TIP3 H223687 3.288 1.693 15.158 0.2405 0.3404 0.7076 +70694TIP3 OH223688 7.330 9.159 13.453 0.6602 -0.6406 -0.7585 +70694TIP3 H123689 7.278 9.233 13.483 -1.7932 -1.0277 -3.5367 +70694TIP3 H223690 7.421 9.183 13.471 -0.2995 1.0152 2.4122 +70695TIP3 OH223691 8.756 0.716 9.939 -0.4706 0.3462 0.3002 +70695TIP3 H123692 8.770 0.743 9.848 -0.3907 0.5284 0.3656 +70695TIP3 H223693 8.812 0.639 9.950 -0.7775 0.0903 0.0816 +70696TIP3 OH223694 10.664 3.498 10.865 0.2189 0.1308 -0.1413 +70696TIP3 H123695 10.716 3.460 10.936 -0.0730 1.8733 1.0508 +70696TIP3 H223696 10.727 3.550 10.814 0.3212 -0.6826 -0.8699 +70697TIP3 OH223697 4.883 7.354 12.420 0.5977 -0.0451 0.1911 +70697TIP3 H123698 4.870 7.449 12.426 1.0040 0.1804 -1.8471 +70697TIP3 H223699 4.976 7.344 12.402 0.1936 -0.6768 -1.7648 +70698TIP3 OH223700 5.183 8.102 13.819 -0.5834 -0.1965 -0.4870 +70698TIP3 H123701 5.147 8.015 13.799 0.2920 -0.4261 -1.0944 +70698TIP3 H223702 5.216 8.094 13.908 0.7179 -0.9139 -1.0034 +70699TIP3 OH223703 6.646 9.450 14.759 0.7823 -0.8263 0.5043 +70699TIP3 H123704 6.573 9.507 14.784 1.2225 -0.8820 2.0490 +70699TIP3 H223705 6.605 9.381 14.707 -0.6962 -1.9926 2.9864 +70700TIP3 OH223706 11.447 9.038 12.594 -0.8499 0.6564 0.7750 +70700TIP3 H123707 11.441 8.954 12.639 -1.5467 0.2951 0.0350 +70700TIP3 H223708 11.482 9.098 12.659 3.0060 -0.9038 0.4174 +70701TIP3 OH223709 1.378 7.096 11.107 -0.4482 -0.5301 0.4800 +70701TIP3 H123710 1.315 7.162 11.136 0.1744 -0.6918 2.3360 +70701TIP3 H223711 1.412 7.130 11.025 -3.3161 -0.7110 -0.9169 +70702TIP3 OH223712 2.493 11.448 8.301 -0.1782 0.1139 0.0675 +70702TIP3 H123713 2.416 11.441 8.245 -0.5543 0.2867 0.5604 +70702TIP3 H223714 2.567 11.432 8.242 -0.6067 -0.4762 -0.3233 +70703TIP3 OH223715 11.660 4.562 11.628 0.3600 0.2190 -0.0832 +70703TIP3 H123716 11.627 4.483 11.670 -1.1250 0.6515 -0.3758 +70703TIP3 H223717 11.594 4.628 11.646 1.8543 1.5857 0.6763 +70704TIP3 OH223718 3.371 0.083 11.463 0.0532 -0.0901 0.2699 +70704TIP3 H123719 3.348 0.089 11.371 -0.3960 -1.2321 0.2950 +70704TIP3 H223720 3.387 0.174 11.490 -0.7767 0.3521 -0.6723 +70705TIP3 OH223721 6.826 9.674 11.932 -0.2307 0.3189 0.1438 +70705TIP3 H123722 6.867 9.644 11.851 0.1604 0.9818 0.0919 +70705TIP3 H223723 6.732 9.672 11.913 -0.1965 -0.4394 -0.0005 +70706TIP3 OH223724 8.550 1.378 9.982 -0.6790 -0.2036 0.7525 +70706TIP3 H123725 8.516 1.412 9.899 0.4521 0.7160 0.6535 +70706TIP3 H223726 8.539 1.451 10.044 -0.7232 -0.5909 1.2050 +70707TIP3 OH223727 5.641 2.872 12.284 -0.0083 -0.0735 -0.5733 +70707TIP3 H123728 5.553 2.876 12.323 -1.3441 0.3012 -3.3793 +70707TIP3 H223729 5.681 2.955 12.307 -0.2030 -0.4146 1.0947 +70708TIP3 OH223730 1.088 6.940 10.851 -0.0298 0.0756 -0.3524 +70708TIP3 H123731 1.076 7.034 10.838 -1.2387 0.2896 1.8196 +70708TIP3 H223732 1.036 6.899 10.782 -1.1941 1.0349 -0.0746 +70709TIP3 OH223733 4.045 7.274 13.888 -0.2049 -0.0680 -0.2040 +70709TIP3 H123734 4.071 7.331 13.816 1.1556 -1.5988 -1.0008 +70709TIP3 H223735 3.951 7.262 13.878 -0.7623 2.8068 0.6256 +70710TIP3 OH223736 7.223 7.797 10.377 0.2119 -0.2802 1.0052 +70710TIP3 H123737 7.304 7.764 10.416 -0.1573 -0.4924 1.5964 +70710TIP3 H223738 7.185 7.721 10.333 -0.0675 -0.3704 1.4035 +70711TIP3 OH223739 11.459 11.245 12.847 -0.0385 0.4371 0.1931 +70711TIP3 H123740 11.500 11.159 12.844 -0.0173 0.4768 -0.8115 +70711TIP3 H223741 11.369 11.231 12.818 -0.7432 0.3851 2.2192 +70712TIP3 OH223742 11.101 5.092 13.770 0.3545 0.4066 -0.2435 +70712TIP3 H123743 11.158 5.093 13.693 -0.2588 -0.3543 -0.7274 +70712TIP3 H223744 11.018 5.059 13.738 -0.0348 0.4586 0.6733 +70713TIP3 OH223745 10.795 2.098 10.576 0.0663 0.4494 0.5311 +70713TIP3 H123746 10.735 2.068 10.508 -0.5585 -0.7560 1.5512 +70713TIP3 H223747 10.880 2.104 10.533 -0.3994 0.1461 -0.4516 +70714TIP3 OH223748 4.833 1.486 8.949 -0.0468 -0.1536 -0.3044 +70714TIP3 H123749 4.816 1.569 8.904 0.8609 -0.0293 -0.4410 +70714TIP3 H223750 4.808 1.419 8.886 -0.3786 0.0153 -0.3541 +70715TIP3 OH223751 7.819 1.766 12.148 0.2760 0.0914 0.0182 +70715TIP3 H123752 7.810 1.777 12.053 0.5129 3.4225 0.2748 +70715TIP3 H223753 7.738 1.723 12.175 -0.0162 -0.4415 -1.6100 +70716TIP3 OH223754 7.316 5.704 12.007 -0.7143 -0.6004 -0.1601 +70716TIP3 H123755 7.343 5.794 12.028 0.5728 -0.9486 -0.2577 +70716TIP3 H223756 7.326 5.656 12.089 -1.9662 -0.5411 0.0398 +70717TIP3 OH223757 2.458 7.494 14.553 0.1850 -0.7259 -0.3217 +70717TIP3 H123758 2.385 7.433 14.561 -2.7899 2.6183 1.3118 +70717TIP3 H223759 2.437 7.546 14.476 -0.2707 1.4295 1.1635 +70718TIP3 OH223760 10.156 5.820 8.823 -0.1019 0.0491 0.4781 +70718TIP3 H123761 10.060 5.823 8.828 -0.1684 -0.6042 -0.2040 +70718TIP3 H223762 10.181 5.755 8.887 -0.2012 -0.5701 -0.0982 +70719TIP3 OH223763 8.383 5.933 14.973 0.1696 -0.4712 -0.6101 +70719TIP3 H123764 8.412 6.019 14.945 0.1562 -0.3621 -0.2903 +70719TIP3 H223765 8.331 5.949 15.052 1.4066 -0.8943 0.3170 +70720TIP3 OH223766 10.938 10.049 11.911 0.2380 -0.9321 -0.4764 +70720TIP3 H123767 10.972 10.092 11.989 1.9598 -0.1791 -1.5786 +70720TIP3 H223768 11.006 9.986 11.887 -0.4108 -1.3760 -1.1948 +70721TIP3 OH223769 3.339 9.331 9.129 0.1842 -0.4622 0.4339 +70721TIP3 H123770 3.255 9.359 9.166 0.1469 -0.8646 0.6646 +70721TIP3 H223771 3.388 9.297 9.203 2.7051 4.4719 1.4198 +70722TIP3 OH223772 6.955 2.271 15.609 -0.1152 0.4699 0.3922 +70722TIP3 H123773 6.969 2.240 15.698 1.2169 0.7397 0.2955 +70722TIP3 H223774 7.026 2.231 15.558 -1.1758 -0.1259 -0.6646 +70723TIP3 OH223775 10.234 0.229 12.817 0.1230 -0.4288 -0.0807 +70723TIP3 H123776 10.203 0.171 12.886 1.1325 -2.7770 -1.4610 +70723TIP3 H223777 10.192 0.314 12.835 -0.1833 -1.1288 2.9274 +70724TIP3 OH223778 9.440 1.107 15.018 -0.3912 -0.5352 -0.2122 +70724TIP3 H123779 9.457 1.087 14.926 0.5818 -1.4308 0.1420 +70724TIP3 H223780 9.519 1.154 15.048 -0.9896 0.3647 -0.0028 +70725TIP3 OH223781 8.614 10.681 15.309 0.2088 -0.1292 -0.3545 +70725TIP3 H123782 8.635 10.608 15.252 0.6284 -0.2532 -0.0442 +70725TIP3 H223783 8.690 10.690 15.366 -0.1680 0.0391 0.1342 +70726TIP3 OH223784 8.727 8.328 8.816 0.2858 -0.1685 -0.5334 +70726TIP3 H123785 8.735 8.411 8.863 -0.6545 -0.5251 0.2836 +70726TIP3 H223786 8.651 8.341 8.759 -0.3124 -0.7089 0.1307 +70727TIP3 OH223787 0.900 10.734 13.541 -0.4579 0.1726 0.0314 +70727TIP3 H123788 0.974 10.673 13.546 0.3977 1.2640 1.7605 +70727TIP3 H223789 0.827 10.681 13.509 0.6835 -1.3141 -0.2201 +70728TIP3 OH223790 2.006 7.676 14.965 -0.4123 0.3192 -0.4279 +70728TIP3 H123791 2.004 7.616 15.040 0.3724 0.8750 0.0485 +70728TIP3 H223792 2.055 7.752 14.995 -1.4834 1.2778 -0.9890 +70729TIP3 OH223793 1.510 5.330 11.361 -0.0751 0.2470 -0.3535 +70729TIP3 H123794 1.509 5.378 11.278 0.2347 2.9157 1.0566 +70729TIP3 H223795 1.509 5.399 11.428 -1.9621 -1.8006 1.8951 +70730TIP3 OH223796 9.752 4.410 12.199 0.0744 -0.0380 0.2992 +70730TIP3 H123797 9.668 4.446 12.170 0.5249 1.3435 0.6044 +70730TIP3 H223798 9.778 4.351 12.128 -1.5670 -1.2109 0.6289 +70731TIP3 OH223799 1.299 5.119 14.222 -0.6166 -0.0563 -0.4142 +70731TIP3 H123800 1.353 5.194 14.247 -1.2461 0.3281 -0.1548 +70731TIP3 H223801 1.306 5.115 14.127 0.8885 -0.8171 -0.2902 +70732TIP3 OH223802 10.494 6.670 10.191 0.6464 -0.1700 -0.1753 +70732TIP3 H123803 10.495 6.754 10.144 -1.1765 -0.2481 -0.4413 +70732TIP3 H223804 10.451 6.690 10.274 -0.1969 -0.9084 -0.4195 +70733TIP3 OH223805 -0.005 1.448 12.334 -0.0481 -0.4779 0.2530 +70733TIP3 H123806 0.087 1.422 12.340 0.0166 -0.2343 0.3114 +70733TIP3 H223807 -0.045 1.380 12.279 -0.0213 -1.0643 0.9410 +70734TIP3 OH223808 0.414 6.733 13.910 0.0085 0.3077 -0.5589 +70734TIP3 H123809 0.451 6.811 13.869 -0.1690 0.6147 -0.1431 +70734TIP3 H223810 0.483 6.667 13.902 0.3600 0.6577 -0.4476 +70735TIP3 OH223811 2.785 9.213 16.033 -0.2163 0.3513 -0.4876 +70735TIP3 H123812 2.763 9.122 16.016 0.2994 0.1080 0.1231 +70735TIP3 H223813 2.731 9.262 15.971 -1.3311 -0.2974 -0.0641 +70736TIP3 OH223814 6.912 8.653 9.301 -0.0728 -0.6449 -0.3846 +70736TIP3 H123815 7.000 8.674 9.271 0.2087 -0.3046 0.6651 +70736TIP3 H223816 6.856 8.675 9.226 0.4988 1.2206 -0.3153 +70737TIP3 OH223817 4.833 10.409 10.245 -0.2847 0.0342 -0.2089 +70737TIP3 H123818 4.827 10.478 10.311 -0.9154 -2.1246 2.1839 +70737TIP3 H223819 4.927 10.399 10.229 -0.0680 0.2744 0.8057 +70738TIP3 OH223820 5.727 1.184 10.617 -0.0523 0.7381 0.2595 +70738TIP3 H123821 5.817 1.197 10.588 0.7241 -3.7235 0.0767 +70738TIP3 H223822 5.676 1.176 10.535 -0.0663 0.3071 0.3092 +70739TIP3 OH223823 9.842 9.268 13.290 -0.3787 -1.1262 0.1135 +70739TIP3 H123824 9.749 9.280 13.307 -0.1896 0.8935 -0.0160 +70739TIP3 H223825 9.875 9.356 13.272 1.1396 -2.0360 -2.0602 +70740TIP3 OH223826 9.526 7.960 13.838 0.6338 0.3661 0.5646 +70740TIP3 H123827 9.573 8.002 13.765 0.0011 1.8369 0.9731 +70740TIP3 H223828 9.595 7.916 13.888 1.1889 0.0692 -0.4336 +70741TIP3 OH223829 11.028 9.746 15.681 0.4565 0.2325 -0.2303 +70741TIP3 H123830 11.108 9.714 15.724 0.2338 0.2104 0.1726 +70741TIP3 H223831 10.970 9.769 15.753 -0.5859 -1.4307 -0.4881 +70742TIP3 OH223832 8.334 9.182 9.696 0.5295 -0.2372 -0.0922 +70742TIP3 H123833 8.293 9.101 9.726 0.7829 -0.2366 0.2559 +70742TIP3 H223834 8.422 9.155 9.668 1.1249 0.1323 1.3238 +70743TIP3 OH223835 10.750 4.581 9.765 0.3211 0.4810 -0.6367 +70743TIP3 H123836 10.751 4.501 9.712 2.2302 -0.1017 0.1716 +70743TIP3 H223837 10.842 4.609 9.766 0.3081 0.6403 2.0297 +70744TIP3 OH223838 3.900 11.344 13.056 -0.2473 -0.0232 0.2772 +70744TIP3 H123839 3.958 11.363 12.982 -0.1738 2.8505 0.9715 +70744TIP3 H223840 3.939 11.390 13.130 -1.4952 -1.0369 1.6251 +70745TIP3 OH223841 10.133 6.071 13.572 0.6684 -0.8883 0.1380 +70745TIP3 H123842 10.095 5.999 13.623 1.0457 -0.9765 0.2976 +70745TIP3 H223843 10.175 6.028 13.497 -1.0896 -0.6609 -1.0335 +70746TIP3 OH223844 11.351 8.983 13.561 0.3310 -0.1209 -0.4025 +70746TIP3 H123845 11.257 8.997 13.559 0.4169 0.5716 -0.0780 +70746TIP3 H223846 11.375 8.997 13.653 0.6272 -1.1685 -0.3079 +70747TIP3 OH223847 3.790 7.911 12.330 -0.2929 0.2562 -0.0999 +70747TIP3 H123848 3.871 7.961 12.319 1.2428 -1.6579 1.7780 +70747TIP3 H223849 3.730 7.950 12.266 1.7651 2.3780 -0.9092 +70748TIP3 OH223850 4.053 6.377 9.391 0.7737 -0.6177 -0.1267 +70748TIP3 H123851 4.062 6.472 9.382 2.5331 -0.6692 0.7709 +70748TIP3 H223852 3.964 6.364 9.423 0.1650 0.6464 -1.2117 +70749TIP3 OH223853 8.309 6.925 13.384 0.1246 -0.2731 -0.0355 +70749TIP3 H123854 8.352 7.004 13.417 0.3847 0.4061 -1.8951 +70749TIP3 H223855 8.363 6.897 13.310 1.7888 -3.9860 2.2745 +70750TIP3 OH223856 0.773 2.815 10.522 0.5678 -0.4740 0.2080 +70750TIP3 H123857 0.822 2.734 10.533 -0.4204 -1.3434 -1.5106 +70750TIP3 H223858 0.830 2.870 10.469 0.9211 -0.3167 0.7415 +70751TIP3 OH223859 6.949 1.109 11.958 0.1152 -0.0396 -0.5652 +70751TIP3 H123860 6.860 1.099 11.992 0.9552 -0.1521 1.7553 +70751TIP3 H223861 6.965 1.029 11.908 -0.1626 -1.3465 1.3321 +70752TIP3 OH223862 3.397 2.258 12.451 -0.1936 0.1568 -0.0182 +70752TIP3 H123863 3.481 2.263 12.406 -0.6737 -1.5529 -1.2456 +70752TIP3 H223864 3.413 2.200 12.526 0.1157 1.2917 0.8122 +70753TIP3 OH223865 7.669 5.272 15.556 -0.1383 -0.4013 0.0992 +70753TIP3 H123866 7.731 5.335 15.520 0.2887 -0.3515 0.8953 +70753TIP3 H223867 7.627 5.318 15.629 -1.5202 -0.2462 -0.7574 +70754TIP3 OH223868 2.174 0.910 14.545 0.3067 -0.1638 -0.3310 +70754TIP3 H123869 2.244 0.865 14.593 0.5532 0.1908 -0.3604 +70754TIP3 H223870 2.093 0.886 14.592 0.6522 1.1636 1.0242 +70755TIP3 OH223871 5.259 4.619 14.255 -0.2952 -0.5038 -0.8716 +70755TIP3 H123872 5.210 4.689 14.298 -1.1754 -1.2939 -0.5356 +70755TIP3 H223873 5.350 4.637 14.276 -0.6749 -0.7970 1.2702 +70756TIP3 OH223874 0.188 2.400 8.903 -0.1826 0.2555 -0.5893 +70756TIP3 H123875 0.215 2.343 8.975 -0.0465 -0.0664 -0.8966 +70756TIP3 H223876 0.225 2.485 8.926 0.5821 -0.0389 -0.7003 +70757TIP3 OH223877 11.018 7.042 13.050 0.4394 -0.6415 0.2345 +70757TIP3 H123878 11.013 7.095 12.970 -0.0317 -0.5947 0.2904 +70757TIP3 H223879 11.019 6.952 13.019 2.1105 -0.5964 0.1021 +70758TIP3 OH223880 1.373 3.147 12.251 0.5540 0.1299 -0.1946 +70758TIP3 H123881 1.343 3.057 12.265 0.8243 -0.0609 -0.8379 +70758TIP3 H223882 1.403 3.175 12.338 -2.2734 0.6501 0.7252 +70759TIP3 OH223883 0.606 9.525 15.454 -0.4397 -0.0025 -0.4812 +70759TIP3 H123884 0.606 9.432 15.431 -0.1234 0.0550 -0.7168 +70759TIP3 H223885 0.693 9.540 15.492 0.0185 0.5001 -1.6880 +70760TIP3 OH223886 9.153 3.777 11.376 0.0823 -0.1406 0.4692 +70760TIP3 H123887 9.182 3.805 11.462 -0.8086 0.1861 0.6778 +70760TIP3 H223888 9.224 3.721 11.343 0.0426 -1.0048 1.7820 +70761TIP3 OH223889 11.367 0.130 9.343 0.5374 0.7469 0.1907 +70761TIP3 H123890 11.386 0.077 9.420 1.1211 2.2969 1.1428 +70761TIP3 H223891 11.419 0.090 9.273 0.1533 -0.5528 0.6228 +70762TIP3 OH223892 6.535 7.786 15.220 -0.0671 -0.6103 -0.0930 +70762TIP3 H123893 6.480 7.794 15.143 0.7387 -0.0034 -0.6228 +70762TIP3 H223894 6.480 7.742 15.285 -0.8599 -0.8218 -0.8974 +70763TIP3 OH223895 0.660 8.289 9.337 0.2049 0.3103 0.0326 +70763TIP3 H123896 0.630 8.377 9.359 1.0586 0.6089 0.0365 +70763TIP3 H223897 0.629 8.234 9.409 0.5627 0.7922 0.5624 +70764TIP3 OH223898 9.812 2.641 8.075 0.4034 -0.0893 0.3368 +70764TIP3 H123899 9.899 2.669 8.047 -0.1863 1.1792 -0.3048 +70764TIP3 H223900 9.752 2.690 8.020 -0.7341 -0.7511 0.9490 +70765TIP3 OH223901 5.377 7.016 9.411 -0.2253 -0.4200 0.2175 +70765TIP3 H123902 5.354 6.992 9.500 -0.5617 0.6556 0.4287 +70765TIP3 H223903 5.470 7.040 9.416 0.0583 -1.3947 0.0440 +70766TIP3 OH223904 9.221 5.633 9.784 -0.1231 0.2951 -0.0105 +70766TIP3 H123905 9.194 5.541 9.780 -1.0366 0.5010 0.9893 +70766TIP3 H223906 9.245 5.654 9.694 -0.3568 -0.7880 -0.3509 +70767TIP3 OH223907 10.758 6.405 8.606 -0.1036 -0.3941 -0.0414 +70767TIP3 H123908 10.662 6.405 8.600 -0.2305 3.8458 -1.2348 +70767TIP3 H223909 10.787 6.350 8.533 -1.6698 -0.2882 -0.7769 +70768TIP3 OH223910 1.879 1.544 10.004 -0.5187 0.2734 0.1827 +70768TIP3 H123911 1.913 1.543 9.915 -0.6543 0.5140 0.1248 +70768TIP3 H223912 1.850 1.454 10.020 -1.5597 0.4744 -0.4402 +70769TIP3 OH223913 0.030 11.643 9.488 -0.0289 -0.2334 0.0786 +70769TIP3 H123914 -0.004 11.566 9.535 -0.1902 -0.6867 -0.7491 +70769TIP3 H223915 0.097 11.607 9.430 -1.1463 -0.0011 -1.4157 +70770TIP3 OH223916 0.525 9.914 13.516 -0.5927 -0.4298 -0.7705 +70770TIP3 H123917 0.439 9.899 13.556 0.0033 -0.0619 0.6838 +70770TIP3 H223918 0.572 9.969 13.578 1.1390 -1.5752 -0.9861 +70771TIP3 OH223919 6.826 9.518 13.564 0.4600 0.1786 -0.0277 +70771TIP3 H123920 6.857 9.491 13.478 1.7809 0.9693 0.1778 +70771TIP3 H223921 6.806 9.611 13.554 -1.0369 -0.1074 0.0902 +70772TIP3 OH223922 7.187 5.672 15.710 0.1819 0.0679 0.4570 +70772TIP3 H123923 7.135 5.599 15.676 0.8634 0.4131 -1.4746 +70772TIP3 H223924 7.125 5.724 15.761 -0.4275 -1.5692 1.4454 +70773TIP3 OH223925 1.165 5.451 15.022 -0.5549 -0.2614 0.2636 +70773TIP3 H123926 1.176 5.388 15.094 -0.2539 -0.4071 0.0905 +70773TIP3 H223927 1.134 5.398 14.949 -0.7805 -0.1261 0.2596 +70774TIP3 OH223928 5.342 8.077 15.421 0.1208 0.6725 0.1549 +70774TIP3 H123929 5.364 8.137 15.493 1.2026 0.7055 -0.1786 +70774TIP3 H223930 5.376 8.122 15.343 4.0922 -1.7729 0.2017 +70775TIP3 OH223931 11.379 4.140 10.689 0.2639 -0.5262 -0.5977 +70775TIP3 H123932 11.447 4.093 10.738 -0.3049 -1.9657 -1.1377 +70775TIP3 H223933 11.302 4.084 10.696 0.1320 -0.7556 -3.0478 +70776TIP3 OH223934 11.660 2.803 8.818 0.0113 0.0064 0.2992 +70776TIP3 H123935 11.747 2.843 8.814 0.2481 -0.4327 -3.9914 +70776TIP3 H223936 11.600 2.878 8.822 0.5809 0.6282 -1.4613 +70777TIP3 OH223937 0.819 1.233 11.059 -0.1468 0.0770 0.1607 +70777TIP3 H123938 0.883 1.304 11.057 1.3296 -1.1708 1.3135 +70777TIP3 H223939 0.802 1.213 10.967 0.9246 0.5978 -0.1594 +70778TIP3 OH223940 2.903 3.014 10.431 0.0822 0.2758 0.4839 +70778TIP3 H123941 2.830 3.059 10.474 1.2271 3.0174 -0.1866 +70778TIP3 H223942 2.974 3.015 10.495 -0.7243 -3.7637 1.7305 +70779TIP3 OH223943 5.149 8.945 16.055 0.0769 0.1623 0.6678 +70779TIP3 H123944 5.232 8.911 16.020 -0.7032 -0.3430 -0.7800 +70779TIP3 H223945 5.152 8.923 16.148 2.0531 1.1509 0.8979 +70780TIP3 OH223946 8.105 8.117 12.341 -0.8956 -0.1881 -0.2262 +70780TIP3 H123947 8.034 8.098 12.403 -2.3627 -1.5601 -2.1840 +70780TIP3 H223948 8.059 8.137 12.259 0.9775 0.4743 -1.1599 +70781TIP3 OH223949 8.733 8.256 13.629 0.2887 -0.2993 -0.1141 +70781TIP3 H123950 8.641 8.233 13.643 1.0200 -3.1357 0.6933 +70781TIP3 H223951 8.752 8.223 13.541 0.8589 -1.0643 0.2818 +70782TIP3 OH223952 6.662 10.342 9.138 0.4200 -0.4251 -0.6211 +70782TIP3 H123953 6.584 10.323 9.086 1.2918 -0.9639 -1.7692 +70782TIP3 H223954 6.702 10.418 9.095 -0.3630 1.0070 0.9994 +70783TIP3 OH223955 1.499 9.686 15.583 0.5423 0.1789 -0.0489 +70783TIP3 H123956 1.406 9.708 15.590 0.7006 0.7765 0.2611 +70783TIP3 H223957 1.539 9.727 15.660 1.0781 0.0158 -0.2381 +70784TIP3 OH223958 8.332 8.027 9.686 0.3787 -0.2597 0.6089 +70784TIP3 H123959 8.336 8.037 9.591 3.8801 -3.1172 0.2346 +70784TIP3 H223960 8.349 8.115 9.720 1.3983 0.4352 -1.4967 +70785TIP3 OH223961 8.553 9.738 10.462 0.0321 0.5375 -0.4434 +70785TIP3 H123962 8.634 9.740 10.410 -0.0037 1.2249 -0.4788 +70785TIP3 H223963 8.576 9.689 10.541 0.4296 0.5583 -0.5437 +70786TIP3 OH223964 5.472 9.778 10.686 -0.4460 -0.1512 -0.7294 +70786TIP3 H123965 5.407 9.803 10.751 0.6152 -2.4785 1.4272 +70786TIP3 H223966 5.462 9.683 10.678 2.2255 -0.4946 -0.7858 +70787TIP3 OH223967 4.335 9.310 14.288 -0.0597 -0.0529 -0.0185 +70787TIP3 H123968 4.268 9.292 14.221 0.1466 -0.3283 -0.1506 +70787TIP3 H223969 4.309 9.256 14.362 -0.9021 1.0661 0.5234 +70788TIP3 OH223970 10.810 7.573 12.268 0.2331 -0.2592 -0.5530 +70788TIP3 H123971 10.771 7.578 12.181 -1.7359 -2.5409 0.0804 +70788TIP3 H223972 10.802 7.662 12.304 -4.5137 -0.4196 -0.5481 +70789TIP3 OH223973 4.091 2.396 11.883 0.0438 -0.1342 -0.3408 +70789TIP3 H123974 4.086 2.492 11.888 1.4456 0.0145 -1.3061 +70789TIP3 H223975 4.127 2.370 11.968 -1.2605 0.0829 0.3099 +70790TIP3 OH223976 5.482 5.628 11.178 0.7047 -0.2806 -0.0244 +70790TIP3 H123977 5.462 5.578 11.099 -2.5552 -0.7946 0.9652 +70790TIP3 H223978 5.541 5.572 11.227 2.0496 -0.3488 -1.6368 +70791TIP3 OH223979 5.489 6.201 15.089 -0.3913 -0.1335 -0.1527 +70791TIP3 H123980 5.396 6.195 15.111 -0.3154 -3.6465 -0.2350 +70791TIP3 H223981 5.534 6.182 15.171 0.2117 -0.5717 -0.5806 +70792TIP3 OH223982 8.901 7.289 16.175 -0.3150 -0.4537 -0.1202 +70792TIP3 H123983 8.856 7.205 16.187 -1.4368 -0.2404 -2.2658 +70792TIP3 H223984 8.830 7.354 16.173 0.3951 0.3404 -0.2245 +70793TIP3 OH223985 5.538 2.631 9.474 0.4603 0.0559 0.5363 +70793TIP3 H123986 5.508 2.700 9.415 -1.4513 -0.6294 0.6519 +70793TIP3 H223987 5.628 2.656 9.496 0.7688 1.0553 -1.5566 +70794TIP3 OH223988 2.195 5.709 13.646 0.0242 0.0267 0.0082 +70794TIP3 H123989 2.218 5.732 13.736 -0.7075 -1.6535 0.6530 +70794TIP3 H223990 2.149 5.626 13.653 0.1593 -0.2596 -1.9561 +70795TIP3 OH223991 5.861 1.423 8.204 0.2725 -0.4998 -0.2067 +70795TIP3 H123992 5.789 1.362 8.186 -1.5745 1.4698 0.2014 +70795TIP3 H223993 5.844 1.498 8.147 0.7980 0.9071 1.4022 +70796TIP3 OH223994 7.017 9.998 13.544 -0.3482 -0.2375 0.4962 +70796TIP3 H123995 7.006 10.088 13.514 0.8631 0.5683 2.2942 +70796TIP3 H223996 7.007 9.945 13.465 -0.8046 1.4777 -0.6518 +70797TIP3 OH223997 8.458 7.142 13.082 0.4387 -0.0698 -0.3993 +70797TIP3 H123998 8.440 7.220 13.134 -0.1256 -0.8026 0.5218 +70797TIP3 H223999 8.541 7.162 13.038 -0.3865 1.6067 -1.3040 +70798TIP3 OH224000 0.358 6.792 12.336 -0.3849 0.2795 -0.4673 +70798TIP3 H124001 0.444 6.804 12.376 -1.2373 0.5945 1.3800 +70798TIP3 H224002 0.363 6.706 12.295 0.8016 0.2862 -0.3724 +70799TIP3 OH224003 10.856 5.591 10.817 -0.5570 0.7771 -0.0777 +70799TIP3 H124004 10.951 5.575 10.820 -0.5055 0.4476 -2.1342 +70799TIP3 H224005 10.845 5.674 10.864 0.8558 1.1925 -0.4041 +70800TIP3 OH224006 4.492 1.588 14.801 0.0988 0.0624 0.3668 +70800TIP3 H124007 4.470 1.660 14.861 -1.1768 1.5302 -1.7373 +70800TIP3 H224008 4.430 1.519 14.822 -1.3421 1.1403 -0.2254 +70801TIP3 OH224009 1.074 4.423 12.945 -0.3790 -0.2332 0.0310 +70801TIP3 H124010 1.045 4.370 12.871 -1.6591 -0.2550 0.5144 +70801TIP3 H224011 1.030 4.384 13.021 -1.0464 1.2560 0.4530 +70802TIP3 OH224012 6.277 8.513 12.372 -0.9104 0.3012 0.0374 +70802TIP3 H124013 6.317 8.513 12.285 -2.5466 -0.2026 -0.7567 +70802TIP3 H224014 6.273 8.420 12.396 -1.2030 0.3815 0.2998 +70803TIP3 OH224015 3.427 1.565 14.612 0.1803 0.0586 0.0130 +70803TIP3 H124016 3.467 1.492 14.659 0.2163 -0.3118 -0.5869 +70803TIP3 H224017 3.435 1.542 14.520 -0.6607 0.3734 -0.1529 +70804TIP3 OH224018 1.413 6.888 12.227 -0.9359 0.2077 -1.1445 +70804TIP3 H124019 1.504 6.863 12.247 -2.2090 -2.5231 2.5300 +70804TIP3 H224020 1.396 6.849 12.141 0.1003 -3.8381 0.2284 +70805TIP3 OH224021 8.018 10.898 11.447 -0.6077 -0.2582 0.1357 +70805TIP3 H124022 8.074 10.847 11.506 -1.2980 -1.8887 -0.5647 +70805TIP3 H224023 7.934 10.852 11.449 -0.9141 0.2072 -1.4036 +70806TIP3 OH224024 5.691 9.137 12.234 0.0462 0.3565 0.2422 +70806TIP3 H124025 5.664 9.229 12.231 -1.7066 -0.1141 0.7861 +70806TIP3 H224026 5.787 9.141 12.230 -0.0228 2.1334 -1.1875 +70807TIP3 OH224027 3.357 6.719 11.816 -0.2334 0.0716 0.4554 +70807TIP3 H124028 3.276 6.734 11.864 0.2487 -1.5709 1.8789 +70807TIP3 H224029 3.338 6.643 11.761 0.1188 0.1271 0.2572 +70808TIP3 OH224030 5.252 0.947 9.100 0.2234 0.0894 -0.8241 +70808TIP3 H124031 5.331 0.991 9.134 -1.1486 2.0995 -0.0560 +70808TIP3 H224032 5.214 1.010 9.039 -1.0265 -0.6651 -0.8438 +70809TIP3 OH224033 5.069 11.559 14.412 -0.2361 -0.3216 -0.3806 +70809TIP3 H124034 5.052 11.524 14.324 -0.2334 -0.6716 -0.2441 +70809TIP3 H224035 5.138 11.503 14.447 -0.4607 -0.3876 -0.0332 +70810TIP3 OH224036 5.954 8.210 10.394 0.0475 0.0759 -0.1125 +70810TIP3 H124037 5.867 8.209 10.434 0.4269 -1.6164 0.7819 +70810TIP3 H224038 5.941 8.175 10.306 -0.1463 -0.5485 0.1563 +70811TIP3 OH224039 4.287 7.615 9.077 0.2140 -0.0195 0.4108 +70811TIP3 H124040 4.292 7.527 9.040 -0.3786 -0.5674 1.5992 +70811TIP3 H224041 4.234 7.664 9.014 -0.1069 -0.7170 0.1270 +70812TIP3 OH224042 3.824 0.333 18.644 -0.2411 -0.2066 -0.4320 +70812TIP3 H124043 3.791 0.372 18.726 0.9592 0.1247 -0.0876 +70812TIP3 H224044 3.837 0.408 18.586 -1.6017 -0.4893 -1.1440 +70813TIP3 OH224045 8.470 5.534 14.336 -0.2006 -0.0769 -0.1195 +70813TIP3 H124046 8.559 5.526 14.303 -0.0382 0.2242 0.2330 +70813TIP3 H224047 8.442 5.622 14.309 1.0252 1.4467 3.0471 +70814TIP3 OH224048 7.211 1.329 14.077 -0.0183 -0.2924 0.1594 +70814TIP3 H124049 7.224 1.318 13.983 2.1907 1.2881 0.1827 +70814TIP3 H224050 7.260 1.257 14.116 -0.3111 -0.5181 0.1120 +70815TIP3 OH224051 7.322 4.805 12.233 -0.2134 0.4690 -0.5537 +70815TIP3 H124052 7.230 4.780 12.242 -0.0242 -1.1943 -2.4148 +70815TIP3 H224053 7.324 4.899 12.247 -2.3864 0.7044 -1.5532 +70816TIP3 OH224054 9.452 3.313 10.155 0.2597 -0.0366 0.1201 +70816TIP3 H124055 9.369 3.280 10.121 -1.3173 0.9484 2.7717 +70816TIP3 H224056 9.505 3.235 10.168 -1.5150 -1.0775 1.5390 +70817TIP3 OH224057 5.100 7.221 12.084 -0.2149 0.5629 0.8992 +70817TIP3 H124058 5.084 7.139 12.131 0.4864 0.4439 0.9374 +70817TIP3 H224059 5.079 7.289 12.148 0.5957 0.4018 1.3494 +70818TIP3 OH224060 2.164 8.630 10.188 -0.3022 -0.2258 -0.0570 +70818TIP3 H124061 2.076 8.666 10.192 -0.3157 -0.2658 0.0266 +70818TIP3 H224062 2.197 8.638 10.278 0.3222 1.1210 -0.3827 +70819TIP3 OH224063 0.423 11.381 11.784 0.1800 -0.1588 -0.5935 +70819TIP3 H124064 0.374 11.384 11.866 1.0249 -3.2049 0.1465 +70819TIP3 H224065 0.394 11.458 11.736 -1.1313 1.1587 2.1038 +70820TIP3 OH224066 0.800 10.106 12.250 0.4607 -0.1794 0.1174 +70820TIP3 H124067 0.847 10.027 12.277 1.7158 0.7215 0.6507 +70820TIP3 H224068 0.710 10.077 12.236 0.7338 -1.5598 1.0369 +70821TIP3 OH224069 9.202 1.760 9.035 -0.4864 -0.3005 0.0356 +70821TIP3 H124070 9.258 1.683 9.029 0.3474 0.2337 0.6983 +70821TIP3 H224071 9.113 1.726 9.032 -0.1416 -1.1570 -1.1794 +70822TIP3 OH224072 5.680 9.048 15.644 -0.4054 0.2189 -0.1181 +70822TIP3 H124073 5.635 8.965 15.657 1.6931 -0.9536 0.0134 +70822TIP3 H224074 5.768 9.033 15.676 0.2083 2.3297 -0.6706 +70823TIP3 OH224075 9.759 5.694 12.814 -0.6666 -0.2836 0.2820 +70823TIP3 H124076 9.725 5.652 12.893 -0.1873 -2.4338 -0.5851 +70823TIP3 H224077 9.684 5.698 12.754 -1.1739 1.8569 0.9802 +70824TIP3 OH224078 10.779 2.206 14.434 -0.2066 -0.8748 0.4926 +70824TIP3 H124079 10.699 2.157 14.417 -0.2687 -0.0860 -1.8125 +70824TIP3 H224080 10.759 2.296 14.408 0.7348 -0.1459 2.1072 +70825TIP3 OH224081 5.753 0.946 10.971 -0.0748 0.2060 -0.1651 +70825TIP3 H124082 5.752 0.852 10.954 0.8084 0.4066 -1.4445 +70825TIP3 H224083 5.844 0.973 10.959 -0.5695 1.4832 -1.4513 +70826TIP3 OH224084 3.413 10.768 9.836 -0.0459 -0.9853 0.0635 +70826TIP3 H124085 3.482 10.722 9.885 1.5214 -0.4438 -1.5401 +70826TIP3 H224086 3.460 10.816 9.768 -2.0273 -0.5390 -1.0565 +70827TIP3 OH224087 8.295 11.686 12.468 -0.1416 -0.6280 -0.0212 +70827TIP3 H124088 8.353 11.719 12.536 0.2462 -0.6939 -0.3159 +70827TIP3 H224089 8.354 11.655 12.399 -0.5072 -1.5055 0.0530 +70828TIP3 OH224090 5.005 10.042 8.991 -0.1889 0.2783 0.1714 +70828TIP3 H124091 4.992 9.980 9.063 0.1761 -1.0479 -0.8511 +70828TIP3 H224092 5.099 10.062 8.994 -0.3290 0.8809 0.5735 +70829TIP3 OH224093 3.529 0.474 8.504 -0.3629 -0.1327 0.1165 +70829TIP3 H124094 3.524 0.378 8.498 -0.8680 -0.0570 -0.9087 +70829TIP3 H224095 3.489 0.494 8.589 -3.6626 -0.6266 -1.1592 +70830TIP3 OH224096 3.849 0.211 14.139 -0.0860 -0.1702 0.7533 +70830TIP3 H124097 3.879 0.210 14.049 -0.3672 0.7816 0.6417 +70830TIP3 H224098 3.928 0.193 14.191 -0.1252 -1.7985 0.2873 +70831TIP3 OH224099 8.614 11.448 8.396 -0.6447 0.1362 0.7263 +70831TIP3 H124100 8.588 11.540 8.385 1.5473 0.6952 -0.4554 +70831TIP3 H224101 8.705 11.452 8.423 0.3838 -1.6744 -2.0784 +70832TIP3 OH224102 6.145 0.195 17.759 -0.4909 -0.2072 0.0294 +70832TIP3 H124103 6.187 0.280 17.746 -1.4864 0.7202 2.4383 +70832TIP3 H224104 6.054 0.209 17.732 -0.9503 -0.1293 1.5616 +70833TIP3 OH224105 9.045 0.516 14.019 -0.3815 -0.1329 0.2799 +70833TIP3 H124106 9.132 0.497 14.053 -0.2962 0.2982 0.3175 +70833TIP3 H224107 8.985 0.482 14.086 -0.2098 1.2828 1.2053 +70834TIP3 OH224108 0.187 5.634 13.643 0.0887 0.2283 0.1078 +70834TIP3 H124109 0.100 5.599 13.622 -0.3534 -0.5557 2.7507 +70834TIP3 H224110 0.170 5.722 13.676 0.4297 0.4459 -0.2861 +70835TIP3 OH224111 2.239 10.335 13.953 0.6823 0.1503 -0.1176 +70835TIP3 H124112 2.330 10.336 13.984 -0.6293 -1.1492 4.5910 +70835TIP3 H224113 2.194 10.396 14.011 -1.9190 -1.5621 -0.1788 +70836TIP3 OH224114 6.677 9.356 11.822 -0.8248 -0.1620 -0.8611 +70836TIP3 H124115 6.718 9.318 11.899 -0.1117 0.5671 -0.8611 +70836TIP3 H224116 6.592 9.313 11.815 0.5969 -3.0484 -1.8706 +70837TIP3 OH224117 1.108 3.960 14.680 0.2629 0.5432 -0.3970 +70837TIP3 H124118 1.037 3.940 14.741 0.2627 0.4061 -0.4424 +70837TIP3 H224119 1.084 3.913 14.599 -0.0853 1.2651 -0.7296 +70838TIP3 OH224120 10.859 2.419 8.960 0.4873 0.4297 -1.1146 +70838TIP3 H124121 10.815 2.436 9.042 0.7260 -0.4808 -0.7791 +70838TIP3 H224122 10.883 2.505 8.926 -1.0749 0.9042 -1.0614 +70839TIP3 OH224123 1.519 11.253 10.573 0.1942 0.0156 0.1957 +70839TIP3 H124124 1.483 11.313 10.508 0.9985 0.6232 0.2944 +70839TIP3 H224125 1.487 11.167 10.547 -1.0558 0.4828 0.1026 +70840TIP3 OH224126 8.036 0.543 15.015 0.0875 0.3936 0.1150 +70840TIP3 H124127 7.971 0.479 14.984 0.5063 0.1309 -0.2380 +70840TIP3 H224128 8.001 0.574 15.098 -1.0403 1.0704 -0.5807 +70841TIP3 OH224129 10.943 5.557 14.132 -0.5868 0.5926 -0.1989 +70841TIP3 H124130 10.953 5.549 14.037 -0.9121 -0.8210 -0.1265 +70841TIP3 H224131 11.016 5.613 14.159 0.1592 0.0926 -1.1442 +70842TIP3 OH224132 3.183 2.188 12.284 0.0741 0.3036 0.6388 +70842TIP3 H124133 3.107 2.193 12.342 1.1442 1.6395 1.9874 +70842TIP3 H224134 3.254 2.230 12.332 1.2279 0.7688 -1.3384 +70843TIP3 OH224135 11.249 0.977 8.808 -0.7648 0.4071 -0.1719 +70843TIP3 H124136 11.243 1.071 8.824 -0.9693 0.1929 1.0993 +70843TIP3 H224137 11.160 0.950 8.787 -0.8457 0.3792 0.1982 +70844TIP3 OH224138 5.856 5.182 14.823 0.1849 0.0460 0.2872 +70844TIP3 H124139 5.915 5.258 14.822 0.9672 -0.5192 1.2542 +70844TIP3 H224140 5.901 5.117 14.769 0.5191 -0.4150 1.0929 +70845TIP3 OH224141 5.630 8.920 11.816 0.2721 0.6219 -0.3901 +70845TIP3 H124142 5.637 8.839 11.766 1.4637 -0.1025 0.8832 +70845TIP3 H224143 5.546 8.957 11.790 0.3014 -0.3540 -1.9624 +70846TIP3 OH224144 8.393 0.272 8.293 0.2250 -0.0323 -0.6668 +70846TIP3 H124145 8.357 0.201 8.240 -4.7013 0.7671 1.0223 +70846TIP3 H224146 8.387 0.350 8.238 -0.8863 0.0920 -0.4054 +70847TIP3 OH224147 5.798 2.741 9.476 0.1996 -0.0262 -0.3093 +70847TIP3 H124148 5.819 2.816 9.532 -1.9584 0.2257 0.2777 +70847TIP3 H224149 5.817 2.772 9.387 2.6742 -0.0642 0.1310 +70848TIP3 OH224150 4.431 6.831 12.165 -0.0403 0.2206 0.0137 +70848TIP3 H124151 4.430 6.904 12.227 -3.3098 -0.3668 0.8820 +70848TIP3 H224152 4.374 6.859 12.094 -0.7719 -1.1620 0.0134 +70849TIP3 OH224153 6.645 11.544 13.020 -0.1922 0.8956 -0.4613 +70849TIP3 H124154 6.641 11.569 13.112 -0.9544 1.9890 -0.7823 +70849TIP3 H224155 6.604 11.617 12.973 0.3421 0.4340 -1.6803 +70850TIP3 OH224156 7.716 3.580 8.709 0.1371 0.0406 0.0169 +70850TIP3 H124157 7.687 3.664 8.744 -0.5980 0.2848 -1.1188 +70850TIP3 H224158 7.791 3.556 8.763 -0.7035 0.5763 1.4884 +70851TIP3 OH224159 3.258 4.593 10.650 -0.1467 0.2643 -0.0428 +70851TIP3 H124160 3.334 4.552 10.691 -1.0001 -1.5963 -0.2032 +70851TIP3 H224161 3.270 4.578 10.556 -0.3568 0.6212 -0.1297 +70852TIP3 OH224162 1.114 10.961 13.925 -0.0504 -0.7277 0.0287 +70852TIP3 H124163 1.039 10.963 13.866 -0.5872 1.7100 0.7263 +70852TIP3 H224164 1.187 10.935 13.868 -0.6209 1.1377 -1.6775 +70853TIP3 OH224165 0.211 5.891 8.895 0.2831 0.4563 0.3945 +70853TIP3 H124166 0.207 5.909 8.801 -1.3641 2.0313 0.7158 +70853TIP3 H224167 0.293 5.932 8.923 1.7286 -1.5701 -0.5812 +70854TIP3 OH224168 6.470 8.588 11.202 -0.1695 -0.3877 -0.7555 +70854TIP3 H124169 6.404 8.643 11.245 1.2679 0.8540 -0.0736 +70854TIP3 H224170 6.486 8.517 11.265 2.3119 1.6982 1.1761 +70855TIP3 OH224171 4.070 0.390 13.625 -0.1251 0.0478 0.1699 +70855TIP3 H124172 4.144 0.377 13.565 -1.3168 0.5798 -1.5155 +70855TIP3 H224173 4.071 0.484 13.643 -1.6567 0.4990 -1.7226 +70856TIP3 OH224174 2.976 0.095 11.822 -0.0331 0.4507 0.2970 +70856TIP3 H124175 2.895 0.139 11.799 0.5903 1.5808 0.1914 +70856TIP3 H224176 2.948 0.011 11.859 -1.1590 -1.1862 -3.7113 +70857TIP3 OH224177 11.018 5.150 7.608 0.9780 0.3006 -0.0226 +70857TIP3 H124178 10.930 5.112 7.611 0.6159 1.1234 0.1078 +70857TIP3 H224179 11.066 5.094 7.547 0.3814 -0.1930 -0.0538 +70858TIP3 OH224180 3.925 9.566 10.411 0.2868 0.2124 0.5601 +70858TIP3 H124181 3.975 9.600 10.486 1.6599 2.3160 -1.1977 +70858TIP3 H224182 3.929 9.636 10.346 -0.1656 -1.8648 -1.8214 +70859TIP3 OH224183 2.025 3.300 8.060 -0.3672 0.8222 -0.7354 +70859TIP3 H124184 1.998 3.392 8.066 -1.9691 0.4236 -1.3973 +70859TIP3 H224185 1.984 3.258 8.136 2.1154 0.9923 0.8325 +70860TIP3 OH224186 3.174 3.900 9.055 0.3729 -0.1174 -0.2175 +70860TIP3 H124187 3.124 3.822 9.076 2.6098 -1.7970 -0.7817 +70860TIP3 H224188 3.209 3.929 9.139 -1.1098 0.8132 0.1140 +70861TIP3 OH224189 2.998 6.245 7.100 0.1545 0.1363 0.3611 +70861TIP3 H124190 2.918 6.200 7.129 -0.7733 0.8924 -0.9549 +70861TIP3 H224191 2.974 6.337 7.097 0.4754 0.2012 -1.8349 +70862TIP3 OH224192 3.970 10.716 8.189 -0.1968 0.7164 0.0698 +70862TIP3 H124193 3.903 10.778 8.163 0.1614 1.2246 0.3304 +70862TIP3 H224194 3.970 10.718 8.284 0.1924 0.7311 0.0740 +70863TIP3 OH224195 7.899 4.276 9.525 0.4334 -0.3606 0.3207 +70863TIP3 H124196 7.957 4.236 9.589 1.0691 -0.4031 -0.2694 +70863TIP3 H224197 7.818 4.225 9.531 0.4916 -0.3717 1.0746 +70864TIP3 OH224198 0.137 0.330 11.935 -0.1552 0.0476 0.0597 +70864TIP3 H124199 0.091 0.247 11.925 -0.2113 -0.1604 1.8354 +70864TIP3 H224200 0.197 0.316 12.009 0.0040 1.5092 0.2408 +70865TIP3 OH224201 10.160 9.171 13.279 -0.4006 0.1599 0.0272 +70865TIP3 H124202 10.076 9.168 13.232 0.2184 -0.2146 -1.1053 +70865TIP3 H224203 10.224 9.144 13.213 0.3041 -2.3504 1.5924 +70866TIP3 OH224204 10.922 8.338 11.000 -0.2316 0.5338 0.1735 +70866TIP3 H124205 10.944 8.279 10.928 1.7033 0.4553 0.7727 +70866TIP3 H224206 10.936 8.426 10.964 -2.2978 0.6550 -0.4589 +70867TIP3 OH224207 7.338 9.027 11.714 -1.0707 -0.3271 -0.1640 +70867TIP3 H124208 7.379 9.030 11.628 1.4656 1.0205 0.9836 +70867TIP3 H224209 7.268 9.092 11.710 0.4035 1.2946 -0.6075 +70868TIP3 OH224210 2.036 10.266 14.876 0.1484 0.4577 -0.2220 +70868TIP3 H124211 2.092 10.343 14.871 -0.4409 1.2751 3.0989 +70868TIP3 H224212 2.091 10.198 14.914 -0.3536 0.5260 0.6837 +70869TIP3 OH224213 5.569 9.450 8.775 0.4109 0.3896 -0.5338 +70869TIP3 H124214 5.486 9.497 8.783 0.6209 0.7792 -0.6393 +70869TIP3 H224215 5.614 9.493 8.702 1.3646 1.1640 0.4976 +70870TIP3 OH224216 5.700 4.614 13.171 -0.3047 -0.3332 -0.4858 +70870TIP3 H124217 5.664 4.626 13.083 -1.1853 -1.3649 -0.2881 +70870TIP3 H224218 5.623 4.615 13.229 0.2704 0.4244 0.2889 +70871TIP3 OH224219 11.443 0.594 10.727 -0.3971 -0.5437 -0.1138 +70871TIP3 H124220 11.381 0.662 10.753 -1.3010 -0.9897 -1.0543 +70871TIP3 H224221 11.442 0.531 10.799 0.7165 0.5885 0.9310 +70872TIP3 OH224222 4.639 9.395 12.975 -0.9374 -0.0004 0.0091 +70872TIP3 H124223 4.723 9.438 12.957 -1.3563 0.2388 -1.5650 +70872TIP3 H224224 4.617 9.421 13.064 -0.0545 1.1338 -0.0858 +70873TIP3 OH224225 11.011 2.736 7.957 -0.3236 0.0934 -0.1030 +70873TIP3 H124226 10.917 2.749 7.968 -1.0208 -2.4146 -2.0128 +70873TIP3 H224227 11.035 2.796 7.886 -0.6262 0.3103 -0.0217 +70874TIP3 OH224228 8.623 5.851 15.286 -0.1900 -0.1425 -0.0055 +70874TIP3 H124229 8.715 5.878 15.293 -0.5754 1.1359 0.2943 +70874TIP3 H224230 8.577 5.904 15.351 -0.8819 -2.1683 1.2544 +70875TIP3 OH224231 8.588 7.024 14.372 -0.1675 0.2887 -0.2315 +70875TIP3 H124232 8.580 7.100 14.315 -0.7440 0.4421 0.0443 +70875TIP3 H224233 8.671 7.036 14.418 -0.7585 1.3271 0.6295 +70876TIP3 OH224234 11.647 4.756 12.693 0.3648 0.5591 -0.0392 +70876TIP3 H124235 11.587 4.743 12.620 -0.4442 2.1612 0.2831 +70876TIP3 H224236 11.603 4.714 12.767 -0.3388 1.5774 0.1578 +70877TIP3 OH224237 5.450 9.436 14.205 0.4117 -0.0549 0.2095 +70877TIP3 H124238 5.380 9.460 14.145 1.1964 -0.3068 -0.8321 +70877TIP3 H224239 5.444 9.499 14.276 -0.2007 0.5820 -0.3977 +70878TIP3 OH224240 7.616 0.393 14.692 -0.0417 -0.0812 -0.6751 +70878TIP3 H124241 7.596 0.487 14.699 0.5802 -0.0380 0.9186 +70878TIP3 H224242 7.667 0.386 14.611 0.3615 1.0370 -0.5404 +70879TIP3 OH224243 6.506 11.482 14.543 -0.7285 -0.5194 -0.0091 +70879TIP3 H124244 6.422 11.504 14.503 0.0921 0.5453 -1.2235 +70879TIP3 H224245 6.546 11.420 14.482 -0.8587 -1.4986 0.8655 +70880TIP3 OH224246 8.014 9.518 16.200 -0.1683 -0.4151 -0.0174 +70880TIP3 H124247 7.967 9.588 16.154 0.3960 1.2505 1.7608 +70880TIP3 H224248 8.043 9.459 16.132 -0.7666 1.0475 -1.6179 +70881TIP3 OH224249 3.837 10.900 11.053 -0.5531 -0.5256 0.3978 +70881TIP3 H124250 3.912 10.912 10.995 -1.4239 1.1365 -0.4371 +70881TIP3 H224251 3.828 10.983 11.098 -2.4090 -0.3670 -0.1822 +70882TIP3 OH224252 6.274 11.542 18.386 0.6953 0.4448 -0.0007 +70882TIP3 H124253 6.179 11.557 18.382 0.1393 -2.4929 0.3352 +70882TIP3 H224254 6.298 11.561 18.476 0.1475 -0.0807 0.2641 +70883TIP3 OH224255 5.074 5.605 8.345 0.4429 0.4552 1.0296 +70883TIP3 H124256 5.125 5.651 8.411 0.1431 -0.4802 1.9435 +70883TIP3 H224257 4.997 5.661 8.331 1.8913 2.1323 -0.7415 +70884TIP3 OH224258 5.815 9.109 12.570 -0.3707 0.6585 0.0888 +70884TIP3 H124259 5.826 9.017 12.547 1.2300 0.7359 0.4562 +70884TIP3 H224260 5.721 9.124 12.562 -0.3110 0.1643 -4.4287 +70885TIP3 OH224261 1.758 4.338 13.725 -0.1058 0.0035 0.0551 +70885TIP3 H124262 1.823 4.379 13.667 0.2193 -0.4825 0.0746 +70885TIP3 H224263 1.720 4.412 13.773 0.5937 0.2749 0.2089 +70886TIP3 OH224264 2.092 2.191 8.162 -0.7498 0.5261 0.0075 +70886TIP3 H124265 2.023 2.226 8.105 1.1153 0.1741 -2.6846 +70886TIP3 H224266 2.133 2.268 8.201 0.5478 1.2080 -2.4777 +70887TIP3 OH224267 1.352 1.037 15.775 0.0449 -0.1083 -0.0568 +70887TIP3 H124268 1.299 1.087 15.837 -0.5356 -0.3684 -0.3271 +70887TIP3 H224269 1.342 1.084 15.692 -1.7746 -1.4698 -0.6916 +70888TIP3 OH224270 10.275 9.897 14.295 0.1976 0.3099 -0.3061 +70888TIP3 H124271 10.206 9.959 14.320 -0.8292 -1.0649 0.4575 +70888TIP3 H224272 10.351 9.923 14.348 -0.2292 0.8809 0.0377 +70889TIP3 OH224273 10.852 8.702 15.022 -0.4094 0.0271 -0.2350 +70889TIP3 H124274 10.869 8.633 14.958 3.2748 0.0478 0.5079 +70889TIP3 H224275 10.893 8.780 14.984 0.4111 0.4204 1.3623 +70890TIP3 OH224276 10.781 9.994 10.436 0.2185 -0.3472 0.4345 +70890TIP3 H124277 10.791 9.902 10.459 0.8857 -0.7386 -1.3092 +70890TIP3 H224278 10.701 9.998 10.384 0.3028 0.0211 0.3265 +70891TIP3 OH224279 6.334 3.987 16.238 -0.6203 -0.8279 -0.7904 +70891TIP3 H124280 6.317 4.049 16.167 -0.9387 -0.7636 -0.6577 +70891TIP3 H224281 6.356 4.042 16.313 -0.5954 -0.8848 -0.7566 +70892TIP3 OH224282 10.346 2.332 12.710 0.0989 0.1436 0.1124 +70892TIP3 H124283 10.324 2.409 12.658 -1.6055 -0.4803 -0.1266 +70892TIP3 H224284 10.284 2.334 12.783 0.6393 -0.5218 0.6017 +70893TIP3 OH224285 11.061 1.466 11.635 -0.5588 -0.4143 0.4001 +70893TIP3 H124286 11.033 1.465 11.544 0.7971 1.0722 -0.0715 +70893TIP3 H224287 11.027 1.548 11.670 2.3216 1.0730 0.0218 +70894TIP3 OH224288 7.359 4.061 12.580 -0.3605 0.2337 0.2749 +70894TIP3 H124289 7.325 4.128 12.639 1.9601 1.0321 0.8064 +70894TIP3 H224290 7.424 4.107 12.527 1.0600 -1.5104 0.4170 +70895TIP3 OH224291 9.369 3.306 11.203 -0.0605 0.3255 0.4658 +70895TIP3 H124292 9.344 3.228 11.154 0.6866 0.9155 -0.9202 +70895TIP3 H224293 9.451 3.335 11.162 -0.0960 1.5820 1.2268 +70896TIP3 OH224294 3.090 10.437 9.452 -0.0875 0.3936 0.6323 +70896TIP3 H124295 3.061 10.345 9.452 1.7239 -0.2713 -1.2808 +70896TIP3 H224296 3.010 10.487 9.434 -1.1359 -0.7725 1.8014 +70897TIP3 OH224297 9.905 2.965 13.811 0.1771 -0.5011 0.0172 +70897TIP3 H124298 9.935 2.972 13.902 -0.8124 0.7962 0.2799 +70897TIP3 H224299 9.820 2.923 13.817 -1.8215 3.1244 0.2221 +70898TIP3 OH224300 8.962 1.702 14.177 0.5376 -0.8082 -0.3203 +70898TIP3 H124301 8.915 1.744 14.105 1.0540 -0.2553 -0.3400 +70898TIP3 H224302 8.926 1.614 14.181 -1.0566 -0.1769 0.1444 +70899TIP3 OH224303 8.374 6.414 10.939 0.0958 0.9380 -0.5779 +70899TIP3 H124304 8.340 6.503 10.930 0.8557 1.2901 -0.0699 +70899TIP3 H224305 8.462 6.419 10.901 -0.5834 -0.1006 -2.4357 +70900TIP3 OH224306 11.139 10.605 11.703 -0.3024 0.4298 0.4281 +70900TIP3 H124307 11.206 10.549 11.664 0.7768 2.2762 -0.5357 +70900TIP3 H224308 11.062 10.594 11.647 -0.5618 -1.0743 1.0518 +70901TIP3 OH224309 1.836 8.426 14.513 -0.6552 0.1717 0.6840 +70901TIP3 H124310 1.867 8.340 14.483 -0.8006 0.0562 0.8591 +70901TIP3 H224311 1.895 8.489 14.471 0.7809 -0.1100 2.1742 +70902TIP3 OH224312 11.175 10.092 10.700 -0.0715 0.5251 0.0066 +70902TIP3 H124313 11.189 10.187 10.699 -2.1022 0.8658 -0.8445 +70902TIP3 H224314 11.099 10.079 10.755 -0.2657 -0.5359 -0.4803 +70903TIP3 OH224315 11.701 9.259 10.886 -0.1768 -0.5034 0.0517 +70903TIP3 H124316 11.612 9.235 10.914 -0.8847 0.7959 -0.9849 +70903TIP3 H224317 11.725 9.332 10.944 -0.0705 -0.3856 -0.1422 +70904TIP3 OH224318 8.231 8.027 10.561 -0.3209 -0.2674 0.3036 +70904TIP3 H124319 8.285 8.106 10.553 -0.6182 -0.2130 -2.0382 +70904TIP3 H224320 8.227 8.009 10.654 2.7638 0.4191 0.6663 +70905TIP3 OH224321 9.262 6.845 11.436 -0.0814 0.3174 0.0083 +70905TIP3 H124322 9.200 6.796 11.491 0.5911 -0.0119 0.4923 +70905TIP3 H224323 9.337 6.860 11.493 0.3299 0.6230 -0.6056 +70906TIP3 OH224324 9.977 7.683 14.905 0.2272 -0.4700 0.0455 +70906TIP3 H124325 9.910 7.618 14.883 0.7399 -0.9551 -0.1226 +70906TIP3 H224326 10.059 7.640 14.882 0.4805 1.0055 -2.0865 +70907TIP3 OH224327 8.724 8.378 15.627 -0.5638 -0.1798 0.7260 +70907TIP3 H124328 8.735 8.283 15.622 0.4460 -0.1059 1.3432 +70907TIP3 H224329 8.803 8.413 15.585 -0.0199 0.3753 2.1598 +70908TIP3 OH224330 1.231 4.556 14.842 -0.0752 0.6032 0.0235 +70908TIP3 H124331 1.171 4.482 14.832 1.1049 -0.7849 2.3173 +70908TIP3 H224332 1.217 4.586 14.931 0.3023 2.4631 -0.4981 +70909TIP3 OH224333 4.917 5.318 12.071 -0.6392 -0.0551 0.5776 +70909TIP3 H124334 5.004 5.298 12.105 -0.0291 -0.7331 -1.2751 +70909TIP3 H224335 4.904 5.411 12.092 0.7439 0.1932 0.4126 +70910TIP3 OH224336 5.399 1.656 11.466 0.3155 -0.8268 -0.3237 +70910TIP3 H124337 5.384 1.719 11.536 0.6055 0.8498 -1.6973 +70910TIP3 H224338 5.429 1.709 11.392 0.2261 -2.5427 -1.6568 +70911TIP3 OH224339 11.619 1.959 10.310 -0.4211 -0.7014 -0.0937 +70911TIP3 H124340 11.564 1.936 10.385 1.6347 1.4205 2.2972 +70911TIP3 H224341 11.608 2.054 10.301 2.8260 -0.1288 0.6753 +70912TIP3 OH224342 5.494 0.114 8.565 -0.4715 -0.8483 -0.5006 +70912TIP3 H124343 5.514 0.056 8.639 0.7241 -1.8864 -1.6008 +70912TIP3 H224344 5.566 0.177 8.564 0.6092 -2.0436 -1.9380 +70913TIP3 OH224345 2.674 10.015 12.718 0.3553 0.0408 -0.3043 +70913TIP3 H124346 2.722 10.033 12.799 -0.6508 0.3903 0.2334 +70913TIP3 H224347 2.597 10.072 12.723 -1.0709 -1.8009 -0.2551 +70914TIP3 OH224348 5.600 6.239 9.220 -0.0298 0.1148 -0.0102 +70914TIP3 H124349 5.571 6.318 9.174 1.6834 -1.0558 -3.4138 +70914TIP3 H224350 5.691 6.256 9.244 0.3201 -0.7324 -0.6717 +70915TIP3 OH224351 8.446 2.809 9.556 -0.1289 0.1337 0.6886 +70915TIP3 H124352 8.529 2.776 9.522 -0.4700 0.6758 -0.7407 +70915TIP3 H224353 8.381 2.745 9.528 -0.0583 -1.0925 3.0948 +70916TIP3 OH224354 0.372 4.918 13.018 0.1146 -0.0869 0.4422 +70916TIP3 H124355 0.433 4.985 12.988 1.0107 -0.2572 1.8110 +70916TIP3 H224356 0.372 4.926 13.113 -0.5822 -1.3254 0.5746 +70917TIP3 OH224357 9.469 1.211 12.057 -0.3962 0.2369 0.2010 +70917TIP3 H124358 9.565 1.217 12.049 -0.3936 0.8754 0.6380 +70917TIP3 H224359 9.455 1.189 12.150 -0.7011 0.9968 0.3377 +70918TIP3 OH224360 1.033 0.260 11.567 0.5573 -0.5829 0.6063 +70918TIP3 H124361 1.095 0.207 11.617 0.6819 -0.0289 1.0528 +70918TIP3 H224362 0.974 0.296 11.633 -0.3578 -1.2487 0.1688 +70919TIP3 OH224363 2.030 11.650 14.014 0.5425 -0.1697 -0.2259 +70919TIP3 H124364 1.937 11.631 14.018 0.3792 0.6948 0.5808 +70919TIP3 H224365 2.035 11.746 14.009 1.3764 -0.2242 -0.6856 +70920TIP3 OH224366 6.275 8.275 12.587 0.1711 -0.2170 -0.0036 +70920TIP3 H124367 6.237 8.351 12.630 0.3019 0.2666 -0.7143 +70920TIP3 H224368 6.219 8.202 12.613 0.0263 0.1266 0.6596 +70921TIP3 OH224369 6.996 3.192 13.820 0.0563 0.6508 -0.1024 +70921TIP3 H124370 6.987 3.283 13.850 -0.3422 0.5618 0.0501 +70921TIP3 H224371 6.971 3.195 13.727 1.0444 0.8794 -0.3782 +70922TIP3 OH224372 4.930 11.126 9.924 1.0584 -0.0487 0.0003 +70922TIP3 H124373 5.025 11.126 9.924 1.1010 -1.4753 -1.4317 +70922TIP3 H224374 4.905 11.184 9.852 0.8541 -0.1852 -0.0409 +70923TIP3 OH224375 10.615 10.822 14.842 -0.0675 0.2049 -0.1271 +70923TIP3 H124376 10.577 10.809 14.929 0.0455 0.0873 -0.0946 +70923TIP3 H224377 10.579 10.751 14.789 -1.2908 1.1113 -0.5689 +70924TIP3 OH224378 2.642 7.329 13.819 0.0354 -0.4637 0.4998 +70924TIP3 H124379 2.587 7.381 13.877 -2.1447 -1.6075 -0.3874 +70924TIP3 H224380 2.637 7.240 13.854 -1.4651 -1.2123 -1.3796 +70925TIP3 OH224381 4.711 11.585 8.384 -0.2114 -0.2362 0.1107 +70925TIP3 H124382 4.732 11.675 8.361 -0.1627 -0.3364 -0.2318 +70925TIP3 H224383 4.789 11.554 8.431 -0.7617 0.3377 1.4731 +70926TIP3 OH224384 5.683 10.987 13.533 0.8600 -0.1707 1.1933 +70926TIP3 H124385 5.757 11.001 13.591 3.0826 -3.3190 -0.6004 +70926TIP3 H224386 5.714 11.017 13.447 -1.8855 3.1972 1.1468 +70927TIP3 OH224387 7.317 4.761 13.868 -0.4030 -0.5610 0.2575 +70927TIP3 H124388 7.223 4.769 13.848 -0.6326 -3.8168 -0.5535 +70927TIP3 H224389 7.321 4.693 13.935 1.3192 0.7583 1.5518 +70928TIP3 OH224390 10.816 10.060 11.059 -0.0040 0.0248 0.4702 +70928TIP3 H124391 10.796 10.134 11.117 0.9203 0.4853 0.2186 +70928TIP3 H224392 10.879 10.095 10.996 -0.0843 -0.7979 -0.0840 +70929TIP3 OH224393 0.365 8.491 10.784 0.2206 -0.5960 -0.5994 +70929TIP3 H124394 0.287 8.538 10.755 0.9234 0.9911 -0.0627 +70929TIP3 H224395 0.333 8.407 10.816 -1.1564 -0.3047 -1.1456 +70930TIP3 OH224396 11.241 0.146 11.848 -0.6176 0.4904 -0.2873 +70930TIP3 H124397 11.267 0.238 11.848 1.5305 -0.0258 1.6514 +70930TIP3 H224398 11.319 0.099 11.818 -1.6447 -0.7526 -1.1445 +70931TIP3 OH224399 8.077 4.879 9.057 0.2521 0.3829 -0.0478 +70931TIP3 H124400 8.015 4.924 9.001 0.7232 2.2239 0.8115 +70931TIP3 H224401 8.096 4.942 9.127 1.1546 -1.0806 1.0910 +70932TIP3 OH224402 10.637 4.586 10.877 0.0331 0.1033 0.1979 +70932TIP3 H124403 10.585 4.663 10.854 -2.6163 -1.7698 -0.5631 +70932TIP3 H224404 10.682 4.562 10.797 -1.4101 -0.7425 -0.3879 +70933TIP3 OH224405 4.840 11.121 7.737 -0.0475 -0.3981 -0.1130 +70933TIP3 H124406 4.907 11.121 7.805 -0.4754 0.1852 0.3188 +70933TIP3 H224407 4.858 11.043 7.685 0.5068 -0.6485 0.4478 +70934TIP3 OH224408 10.913 1.408 13.398 0.0315 0.5551 0.0938 +70934TIP3 H124409 10.835 1.463 13.399 0.2516 0.8681 0.6730 +70934TIP3 H224410 10.945 1.410 13.488 1.0724 0.9532 -0.2707 +70935TIP3 OH224411 -0.008 2.889 11.320 -0.2687 -0.1444 0.1884 +70935TIP3 H124412 0.009 2.850 11.234 -1.1198 1.5017 -0.7564 +70935TIP3 H224413 0.073 2.872 11.369 0.1317 -1.3523 -0.8239 +70936TIP3 OH224414 5.808 4.381 13.007 -0.2934 0.1367 0.6514 +70936TIP3 H124415 5.725 4.425 13.023 0.2449 2.2280 -1.6778 +70936TIP3 H224416 5.790 4.324 12.932 0.4200 0.9255 -0.1448 +70937TIP3 OH224417 5.332 3.707 15.702 0.4510 -0.0841 -0.1569 +70937TIP3 H124418 5.253 3.675 15.746 -0.4950 0.5499 -1.3289 +70937TIP3 H224419 5.389 3.736 15.773 -0.9034 0.6264 0.6794 +70938TIP3 OH224420 9.909 5.890 8.181 -0.5365 -0.1917 0.2888 +70938TIP3 H124421 9.950 5.973 8.157 -1.0690 -0.7751 -3.2534 +70938TIP3 H224422 9.838 5.914 8.240 -0.6438 1.8842 -0.6111 +70939TIP3 OH224423 3.403 11.684 17.175 0.4379 0.2566 -0.0394 +70939TIP3 H124424 3.398 11.682 17.270 -0.4681 2.1167 -0.0075 +70939TIP3 H224425 3.443 11.600 17.151 0.3959 -0.3701 1.9403 +70940TIP3 OH224426 0.755 11.661 15.256 -0.1437 -0.0555 -0.2225 +70940TIP3 H124427 0.775 11.687 15.166 -1.9761 -0.8197 -0.9147 +70940TIP3 H224428 0.796 11.575 15.266 -0.1183 -0.0671 -0.4206 +70941TIP3 OH224429 10.042 10.365 16.031 0.5202 -0.1843 -0.6938 +70941TIP3 H124430 9.981 10.332 16.096 -0.1033 0.8522 -0.7318 +70941TIP3 H224431 10.124 10.378 16.078 -0.2037 1.5393 0.1544 +70942TIP3 OH224432 4.416 6.848 8.553 -0.2275 -0.3249 0.7838 +70942TIP3 H124433 4.454 6.927 8.513 0.6428 -1.3059 -0.4077 +70942TIP3 H224434 4.358 6.881 8.621 1.4812 1.2917 1.5436 +70943TIP3 OH224435 1.766 10.841 9.933 -0.1388 -0.1721 0.0522 +70943TIP3 H124436 1.768 10.756 9.889 1.5533 -1.3112 2.1672 +70943TIP3 H224437 1.830 10.834 10.004 -1.5789 2.0967 1.7305 +70944TIP3 OH224438 1.006 5.886 14.225 0.0940 0.0356 0.2579 +70944TIP3 H124439 1.095 5.921 14.227 0.2776 -0.4457 0.6123 +70944TIP3 H224440 1.008 5.818 14.158 0.2216 -0.5630 0.8560 +70945TIP3 OH224441 8.603 4.701 12.070 0.2714 -0.7327 0.2017 +70945TIP3 H124442 8.572 4.649 11.996 0.9470 -0.1298 -0.5218 +70945TIP3 H224443 8.686 4.661 12.094 0.4273 -0.4504 0.1326 +70946TIP3 OH224444 2.755 10.043 12.987 0.0855 0.2699 0.2878 +70946TIP3 H124445 2.709 10.057 13.069 -0.1914 -0.7577 0.3131 +70946TIP3 H224446 2.843 10.015 13.012 1.0037 2.8219 0.2521 +70947TIP3 OH224447 9.836 10.794 13.640 -0.1527 0.0342 -0.0328 +70947TIP3 H124448 9.809 10.885 13.628 -1.3553 -0.2234 0.5382 +70947TIP3 H224449 9.754 10.745 13.646 0.4639 -1.3165 -1.8889 +70948TIP3 OH224450 9.767 0.193 12.264 0.9127 -0.3143 -0.2160 +70948TIP3 H124451 9.779 0.152 12.350 2.4709 0.2163 -0.1482 +70948TIP3 H224452 9.682 0.161 12.234 1.2284 -2.0825 0.6587 +70949TIP3 OH224453 9.044 8.270 16.536 0.3859 0.5724 0.3069 +70949TIP3 H124454 9.130 8.246 16.570 0.8822 -0.5102 -1.5561 +70949TIP3 H224455 9.061 8.344 16.478 0.0683 0.3876 -0.0257 +70950TIP3 OH224456 8.009 5.263 9.461 0.1751 0.2983 -0.0570 +70950TIP3 H124457 7.950 5.331 9.493 -1.1816 -1.5518 1.6481 +70950TIP3 H224458 8.050 5.301 9.384 -2.2740 2.1893 -0.5670 +70951TIP3 OH224459 10.043 6.227 9.087 -0.1111 -0.5094 0.0088 +70951TIP3 H124460 10.103 6.186 9.024 -0.0768 -2.4307 1.2337 +70951TIP3 H224461 10.057 6.180 9.169 -0.0812 1.9860 1.5489 +70952TIP3 OH224462 10.347 2.205 8.211 -0.3275 -0.0917 0.0846 +70952TIP3 H124463 10.401 2.260 8.154 -1.2772 0.2560 -0.5042 +70952TIP3 H224464 10.269 2.187 8.159 -0.0391 -2.0357 0.2415 +70953TIP3 OH224465 4.472 0.972 14.876 -0.1948 0.7525 0.2831 +70953TIP3 H124466 4.472 0.960 14.781 -0.0583 0.5147 0.3112 +70953TIP3 H224467 4.518 1.055 14.890 1.4146 -0.0803 0.2295 +70954TIP3 OH224468 11.454 11.215 13.968 0.0950 -0.5059 0.0458 +70954TIP3 H124469 11.544 11.205 13.938 0.2841 -0.2705 0.5218 +70954TIP3 H224470 11.421 11.291 13.919 0.5784 0.2179 0.8215 +70955TIP3 OH224471 9.701 7.081 15.127 0.0873 0.0868 0.3262 +70955TIP3 H124472 9.692 7.116 15.215 0.6070 0.4288 0.2515 +70955TIP3 H224473 9.611 7.070 15.096 -0.0895 0.8190 0.5678 +70956TIP3 OH224474 3.542 3.523 12.337 0.5245 0.1409 -0.5404 +70956TIP3 H124475 3.476 3.577 12.293 0.0590 -0.3318 -0.4239 +70956TIP3 H224476 3.559 3.568 12.420 0.9757 0.7172 -0.9360 +70957TIP3 OH224477 8.955 4.365 8.743 0.2765 -0.0425 0.0369 +70957TIP3 H124478 8.900 4.441 8.722 -0.9543 -1.0300 -0.4977 +70957TIP3 H224479 9.042 4.401 8.756 -0.3852 1.5310 0.3763 +70958TIP3 OH224480 7.298 9.491 15.431 -0.8242 0.1372 -0.3804 +70958TIP3 H124481 7.263 9.477 15.343 -2.0136 0.1204 0.0759 +70958TIP3 H224482 7.393 9.493 15.419 -0.8063 -2.6208 -1.2743 +70959TIP3 OH224483 0.401 2.021 8.924 -0.2155 -0.6840 -0.4374 +70959TIP3 H124484 0.365 1.961 8.858 -1.9209 -1.6846 1.2954 +70959TIP3 H224485 0.447 1.964 8.986 -0.4358 -0.0143 0.3486 +70960TIP3 OH224486 4.199 1.077 11.261 -0.1363 -0.5282 -0.0059 +70960TIP3 H124487 4.193 1.138 11.335 -1.1695 0.0932 -0.5843 +70960TIP3 H224488 4.285 1.094 11.223 -0.0613 -0.0495 0.3655 +70961TIP3 OH224489 5.663 3.038 10.517 -0.1742 0.2896 0.0871 +70961TIP3 H124490 5.658 3.016 10.424 -0.1236 -1.7956 0.5117 +70961TIP3 H224491 5.727 2.976 10.553 -1.3458 -0.0140 1.7772 +70962TIP3 OH224492 4.151 4.798 10.970 0.0783 0.5857 0.3959 +70962TIP3 H124493 4.214 4.739 11.011 -0.6426 0.7479 1.7939 +70962TIP3 H224494 4.147 4.769 10.879 2.1954 0.6224 0.2471 +70963TIP3 OH224495 3.813 0.508 16.061 0.0994 0.4379 0.1239 +70963TIP3 H124496 3.842 0.428 16.017 0.4866 -0.1464 1.3805 +70963TIP3 H224497 3.893 0.560 16.070 0.2561 0.0558 1.1017 +70964TIP3 OH224498 1.501 11.216 12.546 0.0764 0.1269 -0.0799 +70964TIP3 H124499 1.561 11.168 12.489 -0.6573 0.2612 -0.9774 +70964TIP3 H224500 1.537 11.304 12.550 -0.0207 0.1918 -0.5656 +70965TIP3 OH224501 3.421 6.175 11.905 0.2399 -0.1510 0.2142 +70965TIP3 H124502 3.326 6.161 11.902 0.4126 -2.2175 2.1726 +70965TIP3 H224503 3.432 6.249 11.964 -0.1064 -1.7919 2.4655 +70966TIP3 OH224504 3.854 6.291 8.493 0.0715 -0.1171 0.3214 +70966TIP3 H124505 3.849 6.386 8.483 -0.7795 -0.1476 0.3138 +70966TIP3 H224506 3.764 6.265 8.514 0.4766 -0.8197 1.2709 +70967TIP3 OH224507 1.206 7.500 14.162 -0.2047 0.3245 0.9672 +70967TIP3 H124508 1.264 7.570 14.134 1.9081 -1.2013 1.2850 +70967TIP3 H224509 1.157 7.477 14.083 0.7977 0.5893 0.2508 +70968TIP3 OH224510 3.986 5.140 12.011 0.4433 0.1929 0.4487 +70968TIP3 H124511 3.959 5.191 11.933 -2.2058 -0.3859 0.8814 +70968TIP3 H224512 4.076 5.115 11.993 0.3211 1.1396 -1.8841 +70969TIP3 OH224513 2.979 8.736 8.261 0.2425 -0.2881 -0.0412 +70969TIP3 H124514 3.033 8.709 8.187 0.2738 -0.1573 -0.0673 +70969TIP3 H224515 3.043 8.769 8.325 0.2468 -0.7395 0.1920 +70970TIP3 OH224516 6.067 1.739 14.001 0.6223 0.5384 0.4664 +70970TIP3 H124517 6.090 1.692 13.920 1.4876 0.5974 0.6609 +70970TIP3 H224518 6.019 1.675 14.053 0.1321 0.4720 -0.0541 +70971TIP3 OH224519 11.583 4.157 12.503 0.2231 0.1244 0.1734 +70971TIP3 H124520 11.594 4.248 12.532 0.5230 0.2822 -0.4109 +70971TIP3 H224521 11.495 4.133 12.532 -0.4459 1.1037 -0.9533 +70972TIP3 OH224522 1.025 11.526 9.922 -0.2835 0.1746 -0.0683 +70972TIP3 H124523 1.090 11.565 9.980 0.3275 -0.9632 0.0468 +70972TIP3 H224524 0.982 11.600 9.880 1.0444 0.9619 -0.0941 +70973TIP3 OH224525 4.866 2.244 14.918 -0.1634 -0.2462 0.4249 +70973TIP3 H124526 4.826 2.276 14.999 1.9234 0.0474 1.4042 +70973TIP3 H224527 4.872 2.321 14.861 0.2338 0.0061 0.8048 +70974TIP3 OH224528 10.373 2.708 9.466 0.0196 0.2228 0.0265 +70974TIP3 H124529 10.400 2.716 9.558 -0.9584 -0.0006 0.3464 +70974TIP3 H224530 10.289 2.662 9.470 0.1523 -0.1255 -1.0111 +70975TIP3 OH224531 10.718 5.046 12.826 -0.0791 -0.2102 0.1492 +70975TIP3 H124532 10.646 5.010 12.775 -0.4793 0.9744 -0.1540 +70975TIP3 H224533 10.740 5.128 12.782 0.5212 0.1318 1.0535 +70976TIP3 OH224534 4.522 4.068 10.310 -0.0514 0.0037 -0.3497 +70976TIP3 H124535 4.616 4.063 10.290 0.1116 -1.4756 0.6700 +70976TIP3 H224536 4.481 4.012 10.244 0.1738 -2.1875 1.2381 +70977TIP3 OH224537 5.557 5.732 8.613 0.3263 -0.0927 -0.4559 +70977TIP3 H124538 5.553 5.774 8.699 -2.4264 -1.5306 0.2103 +70977TIP3 H224539 5.619 5.660 8.624 0.0291 -0.2323 0.2962 +70978TIP3 OH224540 9.791 9.690 9.965 -0.2882 -0.0027 0.9343 +70978TIP3 H124541 9.855 9.633 9.923 -1.3594 -0.2993 -0.3974 +70978TIP3 H224542 9.727 9.708 9.896 -0.2886 2.3712 1.4626 +70979TIP3 OH224543 5.192 0.802 15.909 0.6535 0.4916 0.1755 +70979TIP3 H124544 5.199 0.884 15.959 -0.0554 0.4472 0.3520 +70979TIP3 H224545 5.238 0.737 15.963 -0.4930 0.3464 1.0025 +70980TIP3 OH224546 1.702 5.928 13.608 -0.2111 -0.1358 0.0966 +70980TIP3 H124547 1.778 5.883 13.645 1.5133 2.0923 -0.5053 +70980TIP3 H224548 1.714 5.923 13.513 0.1483 1.7069 0.0170 +70981TIP3 OH224549 9.204 10.281 11.889 -0.4560 -0.2762 -0.3281 +70981TIP3 H124550 9.229 10.193 11.917 -0.9910 -0.4057 -0.2411 +70981TIP3 H224551 9.284 10.320 11.855 0.1823 -0.1960 1.1910 +70982TIP3 OH224552 9.064 2.486 12.299 0.4403 -0.0485 0.2494 +70982TIP3 H124553 9.142 2.453 12.344 1.3939 -0.0452 -1.3110 +70982TIP3 H224554 9.098 2.551 12.238 -0.3166 -2.2043 -2.6747 +70983TIP3 OH224555 7.272 4.805 10.651 -0.0303 -0.9306 0.7943 +70983TIP3 H124556 7.337 4.791 10.582 -3.5440 -1.4655 -2.8290 +70983TIP3 H224557 7.264 4.900 10.657 -0.7121 -0.8565 -0.7522 +70984TIP3 OH224558 4.221 6.293 13.148 -0.0221 0.0555 -0.0597 +70984TIP3 H124559 4.240 6.380 13.113 -1.1073 0.3408 -0.0055 +70984TIP3 H224560 4.191 6.243 13.072 2.7654 -1.0196 -0.5536 +70985TIP3 OH224561 8.405 2.020 11.961 -0.4602 0.1384 -0.3020 +70985TIP3 H124562 8.422 2.107 11.998 2.5318 -0.6610 0.4604 +70985TIP3 H224563 8.310 2.011 11.964 -0.7705 2.8407 0.8502 +70986TIP3 OH224564 6.947 2.138 9.444 -0.8396 0.0704 0.0538 +70986TIP3 H124565 6.904 2.070 9.393 -0.6867 1.1070 -1.5137 +70986TIP3 H224566 6.953 2.101 9.533 0.3044 -2.4305 -0.9756 +70987TIP3 OH224567 4.691 7.617 13.888 0.4301 -0.3888 -0.2222 +70987TIP3 H124568 4.786 7.622 13.892 0.4003 -0.4587 0.9487 +70987TIP3 H224569 4.662 7.631 13.978 -0.7810 1.7697 -0.8719 +70988TIP3 OH224570 0.183 8.489 14.477 0.0122 -0.0969 0.0209 +70988TIP3 H124571 0.157 8.577 14.505 -1.1107 -1.4042 3.6298 +70988TIP3 H224572 0.254 8.466 14.536 -0.2155 -1.9024 -0.3690 +70989TIP3 OH224573 9.429 7.106 15.169 0.0139 -0.0681 0.3777 +70989TIP3 H124574 9.396 7.030 15.216 0.0521 -1.4276 -1.6826 +70989TIP3 H224575 9.361 7.126 15.105 -0.3434 2.1456 1.3588 +70990TIP3 OH224576 6.318 2.487 15.685 -0.5983 -0.1407 -0.2254 +70990TIP3 H124577 6.258 2.443 15.745 -0.7888 0.5007 0.0666 +70990TIP3 H224578 6.267 2.562 15.652 0.1791 0.6498 0.3387 +70991TIP3 OH224579 5.996 6.209 9.955 0.5589 -0.2168 -0.3235 +70991TIP3 H124580 5.905 6.181 9.946 -0.5394 2.3919 1.5330 +70991TIP3 H224581 6.033 6.198 9.868 -2.0098 0.1912 -1.5523 +70992TIP3 OH224582 5.216 4.559 10.402 0.2291 -0.1216 0.0918 +70992TIP3 H124583 5.307 4.534 10.387 0.0601 -0.6338 -0.1067 +70992TIP3 H224584 5.187 4.594 10.317 0.4988 0.8778 0.3999 +70993TIP3 OH224585 11.052 3.797 12.060 -0.0841 -0.3883 0.1101 +70993TIP3 H124586 11.065 3.751 11.977 0.2243 1.7949 -1.1344 +70993TIP3 H224587 11.135 3.842 12.076 -0.0194 -1.0265 1.8186 +70994TIP3 OH224588 3.793 8.541 12.217 0.0723 0.4264 0.2469 +70994TIP3 H124589 3.883 8.570 12.200 -0.7262 2.0489 -1.6191 +70994TIP3 H224590 3.738 8.610 12.179 -2.0206 0.4700 3.0453 +70995TIP3 OH224591 5.939 7.239 8.607 -0.5688 0.2682 -0.5029 +70995TIP3 H124592 5.876 7.190 8.660 -2.0420 2.1601 -0.4227 +70995TIP3 H224593 5.886 7.306 8.564 1.5345 2.6011 0.3717 +70996TIP3 OH224594 4.163 10.282 16.156 -0.0105 -0.3446 -0.1039 +70996TIP3 H124595 4.071 10.290 16.180 0.1646 -2.3615 1.4498 +70996TIP3 H224596 4.165 10.300 16.062 -1.6527 1.6956 0.1908 +70997TIP3 OH224597 0.121 2.556 11.670 -0.3133 -0.1553 -0.0659 +70997TIP3 H124598 0.143 2.605 11.591 -0.5297 -0.9638 -0.6378 +70997TIP3 H224599 0.030 2.529 11.657 -0.3643 -0.2529 0.4803 +70998TIP3 OH224600 8.013 8.945 12.895 0.0666 0.7119 -0.1460 +70998TIP3 H124601 7.991 8.946 12.988 0.3460 0.5762 -0.0776 +70998TIP3 H224602 7.939 8.901 12.853 0.5161 -0.3917 0.1691 +70999TIP3 OH224603 5.495 3.306 15.137 0.2493 -0.6777 -0.0881 +70999TIP3 H124604 5.440 3.377 15.170 0.2178 -1.2976 1.2730 +70999TIP3 H224605 5.581 3.346 15.122 0.0724 -0.2231 0.1223 +71000TIP3 OH224606 9.665 9.673 12.803 -0.2948 0.5127 0.5627 +71000TIP3 H124607 9.570 9.659 12.802 -0.5493 1.9649 -1.4625 +71000TIP3 H224608 9.678 9.756 12.757 2.0932 -0.8333 -1.4398 +71001TIP3 OH224609 11.050 3.998 9.424 -0.1679 -0.3493 0.2511 +71001TIP3 H124610 11.047 3.905 9.447 2.8891 -0.6782 -0.1778 +71001TIP3 H224611 11.135 4.027 9.458 -0.4902 1.9772 -0.7821 +71002TIP3 OH224612 6.944 1.285 12.981 -0.0715 -0.2459 0.3798 +71002TIP3 H124613 6.861 1.258 13.020 0.1493 0.8367 1.6497 +71002TIP3 H224614 6.923 1.296 12.888 -1.9159 1.9283 0.9443 +71003TIP3 OH224615 1.129 10.804 11.758 -0.1806 0.4668 0.3255 +71003TIP3 H124616 1.181 10.762 11.827 0.1336 -1.0184 -0.7742 +71003TIP3 H224617 1.187 10.808 11.683 -0.9246 0.9062 -0.2404 +71004TIP3 OH224618 6.058 7.147 9.499 -0.0390 0.1133 -0.5795 +71004TIP3 H124619 6.136 7.157 9.554 1.0563 -1.5550 -1.7155 +71004TIP3 H224620 5.994 7.207 9.537 2.2566 2.7337 -0.4538 +71005TIP3 OH224621 5.572 3.722 8.422 0.0860 -0.0721 -0.1761 +71005TIP3 H124622 5.479 3.719 8.397 0.1067 2.1115 -0.7265 +71005TIP3 H224623 5.602 3.808 8.393 2.0797 -0.3821 0.7817 +71006TIP3 OH224624 7.559 4.317 9.760 0.0818 0.5603 0.0540 +71006TIP3 H124625 7.466 4.315 9.781 0.3121 0.9021 1.2021 +71006TIP3 H224626 7.566 4.380 9.688 -0.5310 0.8284 0.2230 +71007TIP3 OH224627 7.043 3.230 8.073 -0.0823 0.1507 -0.3232 +71007TIP3 H124628 6.960 3.184 8.060 -1.4138 1.7733 1.7977 +71007TIP3 H224629 7.066 3.263 7.986 -2.0322 0.2504 -0.8417 +71008TIP3 OH224630 0.270 7.965 15.320 -0.1504 0.1141 -0.4265 +71008TIP3 H124631 0.323 7.937 15.245 0.4761 1.8860 -0.6957 +71008TIP3 H224632 0.259 8.060 15.308 -0.0839 0.4394 1.6968 +71009TIP3 OH224633 9.722 7.035 12.498 0.3652 -0.0951 -0.1223 +71009TIP3 H124634 9.810 7.046 12.535 0.3641 -0.1138 -0.1143 +71009TIP3 H224635 9.696 6.947 12.524 0.6324 -0.3641 -0.7451 +71010TIP3 OH224636 10.940 5.249 8.271 -0.6829 -0.2777 0.3396 +71010TIP3 H124637 10.886 5.269 8.194 2.2918 -0.3760 -1.9787 +71010TIP3 H224638 10.951 5.333 8.315 0.4650 0.5582 -1.4448 +71011TIP3 OH224639 6.479 2.933 11.097 -0.4021 -0.2079 -0.0030 +71011TIP3 H124640 6.510 2.843 11.088 -1.4147 -0.5549 -0.1611 +71011TIP3 H224641 6.557 2.983 11.119 0.2202 -1.0851 -0.1512 +71012TIP3 OH224642 2.748 9.055 9.378 0.3802 -0.5304 -0.1866 +71012TIP3 H124643 2.799 9.119 9.427 0.4292 -1.5298 1.1295 +71012TIP3 H224644 2.659 9.091 9.378 0.3401 -0.5955 0.8216 +71013TIP3 OH224645 4.012 4.891 9.929 -0.3071 0.0263 -0.0979 +71013TIP3 H124646 3.978 4.887 9.840 -0.9287 -0.4154 0.1467 +71013TIP3 H224647 3.935 4.912 9.983 0.1848 0.9363 0.2626 +71014TIP3 OH224648 8.590 6.945 9.070 -0.4461 -0.3147 0.1188 +71014TIP3 H124649 8.648 7.020 9.057 -1.1697 0.4669 1.2202 +71014TIP3 H224650 8.645 6.869 9.051 0.0599 0.4866 -1.9111 +71015TIP3 OH224651 5.652 6.864 8.901 0.4836 0.4031 0.3252 +71015TIP3 H124652 5.658 6.931 8.833 0.6526 -1.3728 -1.4960 +71015TIP3 H224653 5.742 6.851 8.929 0.4901 0.6580 0.4313 +71016TIP3 OH224654 2.650 0.827 10.965 -0.0636 0.2158 0.2847 +71016TIP3 H124655 2.673 0.920 10.972 -1.4120 0.5800 0.1060 +71016TIP3 H224656 2.678 0.803 10.876 -0.7383 0.7691 -0.0932 +71017TIP3 OH224657 3.138 5.814 10.726 -0.6341 -0.2843 0.6228 +71017TIP3 H124658 3.157 5.720 10.729 -0.6893 -0.5211 -2.8332 +71017TIP3 H224659 3.177 5.844 10.644 -0.8144 2.7065 1.5276 +71018TIP3 OH224660 7.479 1.993 11.607 -0.7187 -0.3599 0.3869 +71018TIP3 H124661 7.535 2.004 11.684 0.5663 0.1055 -0.5804 +71018TIP3 H224662 7.540 1.979 11.534 -1.8919 -0.5969 -0.5887 +71019TIP3 OH224663 1.807 5.243 9.336 0.3887 0.0967 0.6018 +71019TIP3 H124664 1.801 5.324 9.287 0.6099 -0.4192 -0.2969 +71019TIP3 H224665 1.737 5.248 9.401 -0.7215 0.2523 -0.5741 +71020TIP3 OH224666 3.482 6.292 10.377 -0.2726 0.2229 -0.2219 +71020TIP3 H124667 3.458 6.216 10.323 -0.1180 -0.6645 0.9234 +71020TIP3 H224668 3.576 6.281 10.391 0.0574 1.4624 -1.2952 +71021TIP3 OH224669 5.151 10.512 11.908 0.4563 -0.4862 0.6291 +71021TIP3 H124670 5.167 10.516 11.813 1.4139 0.4894 0.8101 +71021TIP3 H224671 5.212 10.576 11.945 1.6409 -2.3538 2.1056 +71022TIP3 OH224672 2.445 1.170 11.871 -0.4032 0.2911 -0.3118 +71022TIP3 H124673 2.399 1.111 11.931 1.3142 0.3863 1.1583 +71022TIP3 H224674 2.433 1.129 11.785 -0.6429 -1.3164 0.4387 +71023TIP3 OH224675 0.624 6.760 9.578 -0.0038 0.0314 -0.7493 +71023TIP3 H124676 0.577 6.843 9.573 -0.5928 -0.0968 1.6498 +71023TIP3 H224677 0.556 6.694 9.591 0.6398 -0.5123 -0.0550 +71024TIP3 OH224678 4.988 2.519 8.746 -0.0415 0.5358 -0.0472 +71024TIP3 H124679 4.920 2.452 8.757 -0.2030 0.7384 0.2116 +71024TIP3 H224680 4.940 2.595 8.714 -0.1796 1.1468 1.5481 +71025TIP3 OH224681 6.528 9.266 14.600 -0.5891 -0.0802 -0.3133 +71025TIP3 H124682 6.433 9.258 14.595 -0.6972 0.9792 -0.2569 +71025TIP3 H224683 6.557 9.186 14.645 -1.5197 -0.0641 0.3429 +71026TIP3 OH224684 7.703 10.330 10.622 0.0570 -1.1743 0.0162 +71026TIP3 H124685 7.730 10.422 10.627 -0.9503 -0.9221 1.2668 +71026TIP3 H224686 7.712 10.297 10.711 -2.3943 -1.4217 0.2475 +71027TIP3 OH224687 6.896 11.517 11.755 -0.3768 -0.2257 0.1360 +71027TIP3 H124688 6.904 11.552 11.667 -1.0828 -0.0067 0.1487 +71027TIP3 H224689 6.807 11.481 11.758 0.4490 -2.4470 -0.0347 +71028TIP3 OH224690 6.303 9.287 12.385 -0.2192 -0.2055 -0.1264 +71028TIP3 H124691 6.312 9.358 12.448 -0.6676 0.8416 -1.2212 +71028TIP3 H224692 6.223 9.241 12.412 0.0904 -0.3345 0.6001 +71029TIP3 OH224693 7.762 11.389 13.948 0.8278 0.3671 0.2310 +71029TIP3 H124694 7.675 11.384 13.909 1.0583 -0.4488 -0.2006 +71029TIP3 H224695 7.801 11.467 13.910 0.1554 0.9600 0.7207 +71030TIP3 OH224696 9.930 8.714 9.750 0.5631 0.5251 0.2596 +71030TIP3 H124697 9.994 8.755 9.692 0.4877 -0.1352 -0.2979 +71030TIP3 H224698 9.938 8.620 9.732 -1.7055 0.5070 -1.0434 +71031TIP3 OH224699 10.501 1.812 9.933 0.2486 0.2410 -0.1480 +71031TIP3 H124700 10.519 1.762 9.853 -2.9919 -0.1860 -0.7661 +71031TIP3 H224701 10.494 1.903 9.903 1.3693 0.4261 0.1139 +71032TIP3 OH224702 11.083 1.601 11.103 -0.2006 -0.5866 -0.9454 +71032TIP3 H124703 11.109 1.519 11.063 -0.6051 -0.6245 -1.1359 +71032TIP3 H224704 11.007 1.630 11.053 -1.1408 -0.9705 0.2057 +71033TIP3 OH224705 10.705 11.514 11.475 -0.1912 -0.4997 0.8418 +71033TIP3 H124706 10.698 11.550 11.564 0.3400 0.6827 0.4183 +71033TIP3 H224707 10.623 11.467 11.462 -0.7880 0.3195 1.5329 +71034TIP3 OH224708 8.545 4.830 10.221 -0.1098 -0.3233 0.3803 +71034TIP3 H124709 8.498 4.815 10.139 -0.1775 -1.7586 0.6439 +71034TIP3 H224710 8.477 4.859 10.282 -0.1271 0.3786 0.0366 +71035TIP3 OH224711 6.633 10.765 8.808 0.3026 0.0721 0.3505 +71035TIP3 H124712 6.548 10.796 8.777 0.1521 -0.1949 0.4917 +71035TIP3 H224713 6.697 10.821 8.764 0.0175 1.0494 1.1421 +71036TIP3 OH224714 9.673 11.163 9.582 0.1516 -0.5525 -0.1182 +71036TIP3 H124715 9.639 11.145 9.670 2.6355 -0.1205 1.0276 +71036TIP3 H224716 9.715 11.081 9.555 0.7935 -0.2168 -0.1731 +71037TIP3 OH224717 3.580 10.619 14.929 -0.0954 0.1480 -0.1345 +71037TIP3 H124718 3.546 10.693 14.979 0.1152 -0.6467 1.2523 +71037TIP3 H224719 3.671 10.612 14.956 -0.1968 -0.8036 0.0061 +71038TIP3 OH224720 9.503 5.892 13.234 -0.2759 0.1425 -0.3649 +71038TIP3 H124721 9.445 5.967 13.251 1.2845 1.2098 0.5635 +71038TIP3 H224722 9.581 5.931 13.194 -0.2588 -1.2836 -1.8148 +71039TIP3 OH224723 4.094 7.685 12.032 0.3152 -0.3139 -0.1477 +71039TIP3 H124724 4.155 7.749 11.995 0.7864 -0.6029 0.1216 +71039TIP3 H224725 4.150 7.615 12.066 -0.1863 -0.7827 -0.2747 +71040TIP3 OH224726 1.567 6.110 9.879 -0.0019 -0.0607 0.1964 +71040TIP3 H124727 1.505 6.162 9.930 -0.4747 -0.6721 0.2544 +71040TIP3 H224728 1.533 6.115 9.789 0.3280 0.2779 0.0881 +71041TIP3 OH224729 2.783 7.220 11.601 -0.6752 0.1576 -0.1733 +71041TIP3 H124730 2.828 7.284 11.656 -0.2606 -0.7729 0.5933 +71041TIP3 H224731 2.694 7.217 11.636 -0.4701 -0.2766 0.3296 +71042TIP3 OH224732 9.392 11.053 15.938 0.0543 -0.5587 -0.5369 +71042TIP3 H124733 9.370 11.030 15.848 1.0271 -0.9202 -0.6924 +71042TIP3 H224734 9.472 11.105 15.931 0.3504 -0.9059 0.1366 +71043TIP3 OH224735 4.120 7.363 15.058 0.1587 0.4938 -0.3132 +71043TIP3 H124736 4.201 7.379 15.105 0.6485 1.4896 -1.4379 +71043TIP3 H224737 4.117 7.431 14.991 -0.5904 -0.7492 -1.6107 +71044TIP3 OH224738 1.299 3.863 9.870 -0.2509 0.2586 -0.3706 +71044TIP3 H124739 1.216 3.869 9.918 0.0568 -0.9035 0.3682 +71044TIP3 H224740 1.279 3.808 9.794 -0.9845 2.9195 -2.2509 +71045TIP3 OH224741 10.646 5.412 14.621 0.4517 0.0218 -0.1683 +71045TIP3 H124742 10.646 5.508 14.621 -0.6875 0.0530 1.0533 +71045TIP3 H224743 10.680 5.388 14.535 1.1677 1.5135 -0.3274 +71046TIP3 OH224744 3.217 6.224 13.586 -0.3529 -0.0509 -0.8470 +71046TIP3 H124745 3.249 6.204 13.674 0.6636 -2.9249 -1.7703 +71046TIP3 H224746 3.226 6.319 13.579 1.5181 0.0332 1.4253 +71047TIP3 OH224747 0.719 4.565 10.215 -0.2577 -0.5637 -0.0448 +71047TIP3 H124748 0.668 4.560 10.296 -2.4301 0.0886 -1.3012 +71047TIP3 H224749 0.696 4.485 10.167 0.9453 -0.9014 -0.1016 +71048TIP3 OH224750 0.613 6.762 9.252 -0.2395 -0.2278 -0.2078 +71048TIP3 H124751 0.644 6.686 9.301 -1.1459 -0.7912 -0.4770 +71048TIP3 H224752 0.581 6.822 9.320 0.0037 -0.3043 -0.0231 +71049TIP3 OH224753 0.900 9.159 13.920 -0.8488 -0.1029 -0.2663 +71049TIP3 H124754 0.953 9.199 13.989 -0.0617 -1.6986 0.1010 +71049TIP3 H224755 0.812 9.155 13.957 -0.6366 -0.0508 0.2580 +71050TIP3 OH224756 4.607 8.070 8.420 0.2976 0.0501 0.2570 +71050TIP3 H124757 4.662 8.009 8.371 -0.6874 -3.3914 3.1074 +71050TIP3 H224758 4.668 8.138 8.450 1.8161 -0.5152 -1.3659 +71051TIP3 OH224759 11.702 2.537 13.260 0.0642 -0.1382 -0.0093 +71051TIP3 H124760 11.617 2.567 13.293 0.0504 -0.5442 0.3231 +71051TIP3 H224761 11.724 2.461 13.314 0.6683 0.0013 -0.0542 +71052TIP3 OH224762 2.657 3.774 7.911 0.3668 -0.0948 -0.5552 +71052TIP3 H124763 2.666 3.728 7.827 1.7658 -0.8528 -0.0287 +71052TIP3 H224764 2.616 3.857 7.888 -2.1090 -1.5051 -1.5568 +71053TIP3 OH224765 10.637 11.650 15.119 0.1244 -0.2932 -0.0218 +71053TIP3 H124766 10.617 11.696 15.038 0.6353 0.6647 0.3664 +71053TIP3 H224767 10.729 11.623 15.110 1.2386 2.5016 1.3609 +71054TIP3 OH224768 7.832 2.539 10.391 0.0138 -0.3344 0.4803 +71054TIP3 H124769 7.801 2.566 10.477 -0.1183 0.0204 0.3235 +71054TIP3 H224770 7.837 2.443 10.396 -0.5805 -0.3586 0.6801 +71055TIP3 OH224771 2.043 3.315 13.839 -0.1489 0.1095 -0.4667 +71055TIP3 H124772 1.997 3.231 13.830 -0.8873 0.4056 0.3962 +71055TIP3 H224773 2.027 3.359 13.755 -0.3660 -0.3145 -0.6558 +71056TIP3 OH224774 5.130 8.470 8.152 -0.3357 -0.4853 -0.1630 +71056TIP3 H124775 5.045 8.508 8.172 -0.2957 -0.3375 -0.2683 +71056TIP3 H224776 5.124 8.380 8.182 0.9449 0.6060 3.9131 +71057TIP3 OH224777 0.328 6.795 14.236 -0.5177 -0.1108 0.0590 +71057TIP3 H124778 0.276 6.856 14.184 0.4668 -0.0287 -0.8486 +71057TIP3 H224779 0.404 6.775 14.182 0.3232 -0.3743 1.2828 +71058TIP3 OH224780 4.851 1.344 15.747 0.7403 0.4554 -0.3024 +71058TIP3 H124781 4.903 1.281 15.697 -1.9651 -0.7824 -1.7845 +71058TIP3 H224782 4.801 1.391 15.681 -1.1170 0.5320 1.0980 +71059TIP3 OH224783 0.406 2.526 10.671 -0.3093 -0.2235 0.5885 +71059TIP3 H124784 0.461 2.592 10.627 0.8744 -1.5132 0.0414 +71059TIP3 H224785 0.451 2.444 10.654 -1.3240 -1.0840 1.9432 +71060TIP3 OH224786 1.236 4.684 13.206 -0.3600 -0.0367 0.0089 +71060TIP3 H124787 1.250 4.709 13.115 0.7916 -0.9972 -0.1025 +71060TIP3 H224788 1.274 4.756 13.257 0.0731 -0.0506 -0.2867 +71061TIP3 OH224789 3.779 10.646 12.408 0.0257 -0.5549 0.0413 +71061TIP3 H124790 3.692 10.635 12.370 0.1469 -0.2001 -0.3499 +71061TIP3 H224791 3.763 10.683 12.495 -0.1405 1.7324 -0.9030 +71062TIP3 OH224792 1.159 0.461 11.411 -0.3213 -0.2431 0.2203 +71062TIP3 H124793 1.147 0.398 11.482 -2.8399 -0.6348 -0.4720 +71062TIP3 H224794 1.125 0.417 11.333 -1.2279 1.5865 -0.4716 +71063TIP3 OH224795 9.028 0.706 13.413 -0.0333 0.4328 -0.2636 +71063TIP3 H124796 8.961 0.643 13.385 -1.3414 0.1928 3.0309 +71063TIP3 H224797 9.019 0.779 13.351 -0.5839 -1.2239 -2.2737 +71064TIP3 OH224798 10.516 1.527 7.991 0.3607 -0.1005 0.4526 +71064TIP3 H124799 10.502 1.438 7.957 2.8440 -1.2045 2.0502 +71064TIP3 H224800 10.554 1.514 8.078 -0.2487 2.5692 1.2020 +71065TIP3 OH224801 6.037 10.727 8.510 -0.1186 0.8001 0.0674 +71065TIP3 H124802 6.058 10.789 8.580 -1.3419 -0.4398 1.5903 +71065TIP3 H224803 6.012 10.647 8.555 -4.0987 0.8582 -1.6169 +71066TIP3 OH224804 5.557 6.071 8.754 -0.8510 -0.1585 -0.1787 +71066TIP3 H124805 5.606 6.138 8.801 -0.4662 0.9815 -2.0949 +71066TIP3 H224806 5.580 5.989 8.797 -1.3270 0.8946 2.2285 +71067TIP3 OH224807 5.371 7.068 10.167 -0.1797 0.2627 0.0697 +71067TIP3 H124808 5.326 6.986 10.150 1.5344 -0.3222 -2.0802 +71067TIP3 H224809 5.435 7.048 10.235 0.9298 -0.5014 -1.1591 +71068TIP3 OH224810 4.286 7.788 10.749 0.7583 0.5919 0.0683 +71068TIP3 H124811 4.238 7.862 10.786 -1.2179 -1.2895 1.5309 +71068TIP3 H224812 4.279 7.800 10.654 -0.7203 1.5773 0.2625 +71069TIP3 OH224813 8.587 4.020 11.087 0.2896 0.2000 -0.9228 +71069TIP3 H124814 8.550 4.070 11.015 -0.4123 -0.4337 -1.0153 +71069TIP3 H224815 8.633 4.084 11.141 2.3105 0.4700 -2.8379 +71070TIP3 OH224816 3.556 4.350 10.436 -0.5392 -0.2204 -0.4211 +71070TIP3 H124817 3.604 4.279 10.478 2.1182 0.6076 -1.8611 +71070TIP3 H224818 3.586 4.349 10.345 -1.1208 2.1533 -0.7081 +71071TIP3 OH224819 6.888 6.542 12.671 0.1586 -0.0243 0.7260 +71071TIP3 H124820 6.816 6.597 12.702 0.8952 0.0277 2.4341 +71071TIP3 H224821 6.957 6.605 12.649 -0.1469 -0.1000 -0.5316 +71072TIP3 OH224822 5.041 10.140 12.901 -0.1086 -0.5592 -0.0028 +71072TIP3 H124823 5.051 10.047 12.877 1.7707 -0.1070 -1.2025 +71072TIP3 H224824 5.120 10.160 12.952 -0.8033 0.2461 0.7770 +71073TIP3 OH224825 9.360 11.578 10.386 -0.5608 0.3441 0.4169 +71073TIP3 H124826 9.404 11.647 10.336 1.0106 -0.3400 0.8154 +71073TIP3 H224827 9.407 11.575 10.469 -0.1315 -1.6733 0.1467 +71074TIP3 OH224828 6.315 9.725 10.602 -0.3810 -0.0675 -0.2178 +71074TIP3 H124829 6.247 9.790 10.585 -1.3602 -1.0933 -0.2941 +71074TIP3 H224830 6.344 9.743 10.691 -0.0418 0.9958 -0.5243 +71075TIP3 OH224831 4.863 11.678 8.966 -0.4649 0.5250 -0.0624 +71075TIP3 H124832 4.910 11.616 9.022 0.0061 -0.2934 -1.3179 +71075TIP3 H224833 4.833 11.747 9.025 1.7412 0.7351 0.8735 +71076TIP3 OH224834 3.060 3.785 11.458 -0.5350 -0.0691 0.4939 +71076TIP3 H124835 3.095 3.700 11.429 1.8471 1.0045 -0.0142 +71076TIP3 H224836 3.037 3.830 11.376 -0.4380 0.2994 0.6680 +71077TIP3 OH224837 4.020 6.383 8.768 0.1505 0.2688 0.5269 +71077TIP3 H124838 3.979 6.347 8.689 0.2009 0.9689 0.1671 +71077TIP3 H224839 3.976 6.339 8.840 -1.1219 0.8493 0.1467 +71078TIP3 OH224840 7.201 11.672 9.023 0.2219 -0.2493 0.0546 +71078TIP3 H124841 7.181 11.651 9.115 -0.0243 0.2325 0.1154 +71078TIP3 H224842 7.287 11.632 9.007 0.4466 -0.0036 0.6162 +71079TIP3 OH224843 11.597 7.135 15.084 0.3667 -0.6765 0.1526 +71079TIP3 H124844 11.512 7.149 15.125 0.4699 -0.9632 0.4730 +71079TIP3 H224845 11.617 7.218 15.041 -0.8055 -1.0972 -1.3098 +71080TIP3 OH224846 0.879 6.263 9.899 0.1431 -0.6019 -0.4863 +71080TIP3 H124847 0.836 6.209 9.834 2.5102 -0.6766 -2.1180 +71080TIP3 H224848 0.841 6.235 9.983 -2.4515 -1.0161 -1.7087 +71081TIP3 OH224849 2.923 3.632 8.720 -0.3523 -0.2764 -0.1156 +71081TIP3 H124850 2.973 3.551 8.712 0.4693 0.2171 -0.1034 +71081TIP3 H224851 2.833 3.603 8.733 -0.0069 -1.1886 0.3388 +71082TIP3 OH224852 11.119 1.983 14.252 -0.0130 0.0667 -0.6503 +71082TIP3 H124853 11.098 2.048 14.318 -1.5865 -2.4592 1.5377 +71082TIP3 H224854 11.067 2.008 14.176 -0.2984 1.5297 -0.0089 +71083TIP3 OH224855 4.084 2.028 7.863 0.0782 -0.3874 -0.1916 +71083TIP3 H124856 4.174 2.055 7.845 0.1906 -0.4932 0.1968 +71083TIP3 H224857 4.089 1.981 7.947 -0.6104 1.1913 0.7863 +71084TIP3 OH224858 8.963 4.323 11.944 -0.0251 0.6177 0.8918 +71084TIP3 H124859 9.005 4.341 11.860 0.3747 -2.5577 0.2532 +71084TIP3 H224860 8.870 4.311 11.923 -0.1794 1.3189 1.1700 +71085TIP3 OH224861 6.406 7.615 13.868 -0.1135 0.4285 -0.3242 +71085TIP3 H124862 6.317 7.624 13.834 -1.2561 1.2956 2.6016 +71085TIP3 H224863 6.445 7.702 13.859 0.1404 0.2772 -0.7482 +71086TIP3 OH224864 8.904 10.086 8.989 -0.8440 0.2737 0.9338 +71086TIP3 H124865 8.872 9.996 8.982 -0.8716 0.3175 0.4229 +71086TIP3 H224866 8.896 10.108 9.081 -0.7725 -0.2758 1.0733 +71087TIP3 OH224867 9.858 11.643 12.578 -0.0902 -0.5709 0.1937 +71087TIP3 H124868 9.772 11.673 12.551 -0.6325 -0.3871 2.0025 +71087TIP3 H224869 9.851 11.547 12.577 -0.1656 -0.5620 -0.1118 +71088TIP3 OH224870 6.979 4.223 13.694 -0.0660 -0.2133 -0.4371 +71088TIP3 H124871 7.070 4.203 13.714 -0.6492 -1.9685 0.7062 +71088TIP3 H224872 6.976 4.232 13.598 1.1398 -1.0129 -0.5581 +71089TIP3 OH224873 7.005 8.563 10.785 0.0918 0.0901 0.0684 +71089TIP3 H124874 7.054 8.637 10.821 0.8733 -0.4201 0.0832 +71089TIP3 H224875 6.979 8.592 10.697 2.5226 -0.4845 -0.9143 +71090TIP3 OH224876 7.843 2.086 14.870 0.0401 0.1696 -0.3967 +71090TIP3 H124877 7.918 2.094 14.928 0.0457 0.9924 -0.5037 +71090TIP3 H224878 7.786 2.022 14.913 0.1553 0.5927 0.3916 +71091TIP3 OH224879 6.860 8.178 10.922 0.2850 -0.5320 -0.3810 +71091TIP3 H124880 6.782 8.148 10.971 3.3094 -2.4281 3.9870 +71091TIP3 H224881 6.866 8.118 10.848 -1.8799 -0.9046 -0.3207 +71092TIP3 OH224882 4.524 7.147 13.765 -0.0381 -0.4126 0.3987 +71092TIP3 H124883 4.590 7.206 13.730 -0.7101 0.3150 0.3333 +71092TIP3 H224884 4.522 7.074 13.704 -0.1735 0.1509 -0.2750 +71093TIP3 OH224885 5.087 10.784 10.880 -0.5394 0.1477 0.0908 +71093TIP3 H124886 5.049 10.747 10.960 0.4408 -0.5033 0.2736 +71093TIP3 H224887 5.039 10.741 10.809 -1.6465 0.9807 0.3181 +71094TIP3 OH224888 7.585 6.252 10.112 -0.7316 0.0554 0.2456 +71094TIP3 H124889 7.544 6.291 10.034 -1.3834 -1.2985 -0.1160 +71094TIP3 H224890 7.524 6.184 10.139 -0.6937 0.7478 2.1990 +71095TIP3 OH224891 5.973 5.979 15.504 -0.8791 0.1869 0.1507 +71095TIP3 H124892 6.025 5.901 15.487 0.8462 0.7686 2.2908 +71095TIP3 H224893 5.923 5.958 15.583 -0.9951 0.9567 0.2901 +71096TIP3 OH224894 8.427 10.872 15.523 0.2169 -0.0784 -0.5665 +71096TIP3 H124895 8.463 10.893 15.609 -0.7414 -1.1334 0.1314 +71096TIP3 H224896 8.497 10.825 15.478 0.9793 1.1158 -0.6563 +71097TIP3 OH224897 1.595 11.026 11.364 0.8896 0.8102 0.2334 +71097TIP3 H124898 1.642 11.106 11.342 -0.6543 1.8655 0.6127 +71097TIP3 H224899 1.548 11.003 11.284 0.4345 0.9403 0.4594 +71098TIP3 OH224900 10.087 5.308 12.011 -0.6293 -0.6983 0.5870 +71098TIP3 H124901 10.156 5.323 12.076 0.5710 -0.6406 -0.6594 +71098TIP3 H224902 10.018 5.371 12.034 0.4043 0.3412 0.9236 +71099TIP3 OH224903 5.781 10.498 13.343 0.4367 -0.3730 0.2151 +71099TIP3 H124904 5.809 10.567 13.282 -0.6033 -1.0212 -1.0369 +71099TIP3 H224905 5.780 10.418 13.290 -1.0064 -0.8617 0.9394 +71100TIP3 OH224906 8.189 0.039 14.285 0.2069 -0.1359 -0.2293 +71100TIP3 H124907 8.210 0.105 14.351 -2.2889 0.0845 0.4340 +71100TIP3 H224908 8.272 -0.008 14.272 1.1629 0.7832 1.9377 +71101TIP3 OH224909 6.758 4.228 10.725 0.0242 0.0134 -0.5024 +71101TIP3 H124910 6.695 4.181 10.780 0.5665 0.6551 0.7297 +71101TIP3 H224911 6.736 4.320 10.738 1.5920 0.2965 0.4979 +71102TIP3 OH224912 8.234 3.385 16.207 0.7737 0.0205 -0.1715 +71102TIP3 H124913 8.226 3.417 16.297 0.6002 0.7502 -0.4364 +71102TIP3 H224914 8.312 3.330 16.208 0.6176 -0.1938 0.4847 +71103TIP3 OH224915 1.831 9.630 8.356 0.1448 0.4533 -0.3850 +71103TIP3 H124916 1.754 9.665 8.311 -0.5323 -0.5364 -0.0311 +71103TIP3 H224917 1.796 9.573 8.424 1.1919 0.1136 -0.1045 +71104TIP3 OH224918 0.509 5.276 8.991 -0.2359 0.0583 0.5193 +71104TIP3 H124919 0.486 5.301 8.901 -1.6648 1.3455 1.1857 +71104TIP3 H224920 0.445 5.323 9.045 -0.5194 -2.0599 2.1263 +71105TIP3 OH224921 6.828 3.928 14.202 0.1339 -0.1805 -0.3594 +71105TIP3 H124922 6.805 3.863 14.135 -0.2179 -0.4981 0.0635 +71105TIP3 H224923 6.913 3.900 14.235 -0.3487 -0.8628 0.3417 +71106TIP3 OH224924 7.794 6.217 15.565 -1.0544 0.2200 -0.4954 +71106TIP3 H124925 7.721 6.177 15.519 -1.7109 0.2314 0.5073 +71106TIP3 H224926 7.795 6.174 15.651 -0.5466 0.9636 -0.1144 +71107TIP3 OH224927 8.979 0.988 13.324 0.0223 0.1990 -0.2506 +71107TIP3 H124928 8.885 1.001 13.334 -0.1052 -0.2649 -0.7570 +71107TIP3 H224929 9.019 1.056 13.377 -0.5929 2.3328 -2.3258 +71108TIP3 OH224930 0.947 0.119 11.310 0.0587 -0.1120 -0.2114 +71108TIP3 H124931 0.984 0.157 11.390 0.6091 -0.1932 -0.4274 +71108TIP3 H224932 0.959 0.187 11.244 0.0128 -0.2240 -0.3332 +71109TIP3 OH224933 2.519 4.689 10.218 -0.0623 -0.0543 0.0182 +71109TIP3 H124934 2.436 4.646 10.238 0.1332 -0.0803 0.7899 +71109TIP3 H224935 2.545 4.730 10.300 1.1454 -0.8183 0.0369 +71110TIP3 OH224936 2.438 11.143 12.963 0.7854 -0.1574 -0.0518 +71110TIP3 H124937 2.358 11.093 12.979 1.2977 -0.9085 0.2210 +71110TIP3 H224938 2.436 11.161 12.869 0.4031 -0.3655 -0.0867 +71111TIP3 OH224939 5.522 4.299 9.102 -0.3449 -0.4378 -0.5184 +71111TIP3 H124940 5.499 4.290 9.010 0.6787 -0.3106 -0.7995 +71111TIP3 H224941 5.590 4.367 9.104 -0.1966 -0.5916 0.2962 +71112TIP3 OH224942 8.333 6.233 12.564 0.0137 -0.6808 -0.2440 +71112TIP3 H124943 8.269 6.210 12.497 -0.9119 -0.2474 0.4669 +71112TIP3 H224944 8.399 6.164 12.559 -0.6491 -1.2877 -0.8042 +71113TIP3 OH224945 9.623 0.410 7.644 -0.1678 -0.5070 -0.4928 +71113TIP3 H124946 9.675 0.348 7.594 -1.1073 -0.5370 -1.4930 +71113TIP3 H224947 9.686 0.469 7.684 0.7206 -1.8752 0.1909 +71114TIP3 OH224948 7.823 0.947 11.229 -0.7640 -0.1754 0.4526 +71114TIP3 H124949 7.800 1.005 11.157 -0.6011 1.4679 1.6746 +71114TIP3 H224950 7.739 0.920 11.266 -0.8315 0.6872 0.9478 +71115TIP3 OH224951 5.369 0.178 7.804 -0.0977 0.3002 0.3869 +71115TIP3 H124952 5.278 0.202 7.786 0.7022 2.4006 -1.2210 +71115TIP3 H224953 5.403 0.250 7.857 0.9608 0.1311 -0.0453 +71116TIP3 OH224954 4.067 4.930 9.062 -0.3282 -0.1950 -0.1620 +71116TIP3 H124955 3.983 4.964 9.090 -0.7442 -1.2791 -0.0294 +71116TIP3 H224956 4.129 4.957 9.130 -0.7525 -0.1820 0.2174 +71117TIP3 OH224957 3.169 6.338 9.842 -0.2892 0.0297 -0.0783 +71117TIP3 H124958 3.239 6.359 9.781 -0.0104 0.4842 0.3880 +71117TIP3 H224959 3.089 6.369 9.799 -0.1286 0.0564 -0.3545 +71118TIP3 OH224960 10.638 0.109 12.586 -0.2760 -0.1133 0.3404 +71118TIP3 H124961 10.549 0.076 12.576 0.4038 -2.6771 1.8170 +71118TIP3 H224962 10.642 0.142 12.675 -0.8630 4.2241 -1.0103 +71119TIP3 OH224963 3.709 2.432 12.266 -0.3040 -0.2461 -0.1469 +71119TIP3 H124964 3.724 2.526 12.257 -1.7960 -0.1139 -2.0212 +71119TIP3 H224965 3.760 2.393 12.195 -0.2711 -0.7826 0.1670 +71120TIP3 OH224966 0.214 3.952 12.744 0.0399 -0.0848 -0.0297 +71120TIP3 H124967 0.263 4.032 12.765 -0.0831 0.0781 -0.3470 +71120TIP3 H224968 0.184 3.966 12.654 0.6705 -0.8253 -0.3560 +71121TIP3 OH224969 3.375 6.270 14.337 -0.0864 0.2484 -0.2896 +71121TIP3 H124970 3.411 6.240 14.420 -1.1112 1.2746 0.5569 +71121TIP3 H224971 3.447 6.318 14.296 -0.0807 1.1898 0.7869 +71122TIP3 OH224972 11.674 2.632 13.542 -0.5996 0.0413 0.0818 +71122TIP3 H124973 11.655 2.707 13.486 0.9643 -0.1465 -0.7941 +71122TIP3 H224974 11.613 2.564 13.513 0.1855 -0.0502 -1.4576 +71123TIP3 OH224975 5.453 6.619 10.041 0.4623 0.0928 0.2932 +71123TIP3 H124976 5.505 6.695 10.067 2.2668 -1.0408 0.2164 +71123TIP3 H224977 5.393 6.652 9.975 1.6165 1.3535 -0.1842 +71124TIP3 OH224978 0.454 8.126 8.014 0.1958 -0.3126 0.1277 +71124TIP3 H124979 0.442 8.181 7.936 3.0263 0.0050 -0.1743 +71124TIP3 H224980 0.490 8.044 7.981 -1.1091 -1.2473 0.8984 +71125TIP3 OH224981 2.477 1.893 15.115 -0.4895 -0.6892 -0.2185 +71125TIP3 H124982 2.535 1.890 15.039 -1.3782 -0.9581 -0.9114 +71125TIP3 H224983 2.490 1.980 15.152 -0.8806 -0.1239 -1.3671 +71126TIP3 OH224984 2.622 10.650 8.932 -0.2528 0.0688 -0.6969 +71126TIP3 H124985 2.612 10.729 8.985 -1.3149 0.4181 -1.3643 +71126TIP3 H224986 2.575 10.582 8.981 -0.0894 0.0685 -0.5417 +71127TIP3 OH224987 7.961 0.262 13.176 0.2302 0.0493 -0.1193 +71127TIP3 H124988 7.929 0.171 13.174 0.0983 0.0463 1.0406 +71127TIP3 H224989 8.006 0.268 13.260 0.0487 1.1210 -0.0920 +71128TIP3 OH224990 2.501 2.722 8.878 -0.8313 -0.2705 -0.2112 +71128TIP3 H124991 2.503 2.715 8.973 -1.9369 -0.3166 -0.1815 +71128TIP3 H224992 2.423 2.773 8.859 -0.2061 0.3958 -1.0684 +71129TIP3 OH224993 11.725 4.296 10.858 -0.3286 0.2301 0.7075 +71129TIP3 H124994 11.655 4.325 10.798 -1.4087 0.3446 1.9687 +71129TIP3 H224995 11.695 4.325 10.944 1.1576 0.0101 1.3201 +71130TIP3 OH224996 8.839 9.281 12.548 -0.5359 -0.6318 -0.3255 +71130TIP3 H124997 8.782 9.217 12.591 -1.3452 -0.2282 -0.7777 +71130TIP3 H224998 8.805 9.366 12.576 -0.9542 -0.3622 -1.5863 +71131TIP3 OH224999 0.721 0.317 14.183 0.1759 0.8455 0.1765 +71131TIP3 H125000 0.794 0.376 14.164 1.2751 -0.0353 1.4660 +71131TIP3 H225001 0.759 0.249 14.238 -0.5809 -2.1313 -2.6374 +71132TIP3 OH225002 8.883 4.859 8.759 -0.4422 0.1958 -0.2371 +71132TIP3 H125003 8.829 4.938 8.750 0.8027 1.1596 0.3051 +71132TIP3 H225004 8.886 4.843 8.853 0.6670 0.5065 -0.2075 +71133TIP3 OH225005 6.351 7.131 14.619 0.4435 0.3404 -0.1879 +71133TIP3 H125006 6.404 7.151 14.696 0.2915 1.5020 -0.3628 +71133TIP3 H225007 6.296 7.057 14.645 0.6667 0.4802 0.6892 +71134TIP3 OH225008 5.797 5.865 15.691 -0.0222 0.2977 -0.4557 +71134TIP3 H125009 5.756 5.789 15.651 -0.8211 0.3974 0.1607 +71134TIP3 H225010 5.854 5.829 15.759 0.9947 0.1574 -1.3437 +71135TIP3 OH225011 1.465 2.774 8.671 0.5747 0.2725 -0.1182 +71135TIP3 H125012 1.421 2.828 8.736 -1.1612 0.2628 -1.2206 +71135TIP3 H225013 1.443 2.814 8.587 1.5632 -0.5444 -0.8059 +71136TIP3 OH225014 11.155 8.838 9.096 0.0179 0.1100 -0.1143 +71136TIP3 H125015 11.178 8.834 9.003 -0.4966 -2.3797 -0.2133 +71136TIP3 H225016 11.229 8.881 9.138 1.1852 -0.5754 -1.4260 +71137TIP3 OH225017 9.750 0.966 12.821 0.4898 0.1925 -0.5088 +71137TIP3 H125018 9.732 0.975 12.914 -0.1232 -0.1416 -0.5876 +71137TIP3 H225019 9.696 0.892 12.793 -0.6067 1.2940 -1.4515 +71138TIP3 OH225020 6.983 5.389 15.087 0.0645 0.3844 -0.4529 +71138TIP3 H125021 7.073 5.356 15.083 -0.1014 -0.4069 1.4392 +71138TIP3 H225022 6.940 5.351 15.010 0.6480 -1.4808 0.0946 +71139TIP3 OH225023 5.545 5.314 9.401 0.2381 -0.0918 -0.6886 +71139TIP3 H125024 5.516 5.246 9.463 -0.3020 0.6974 -0.0530 +71139TIP3 H225025 5.540 5.272 9.315 -0.0544 -0.8683 -0.3036 +71140TIP3 OH225026 0.673 7.990 9.194 0.4487 -0.1798 -0.1641 +71140TIP3 H125027 0.611 7.989 9.267 0.4410 -1.0553 -0.1742 +71140TIP3 H225028 0.759 7.989 9.235 0.4585 0.3628 -0.1604 +71141TIP3 OH225029 11.098 6.609 14.438 -0.2147 -0.0341 -0.5206 +71141TIP3 H125030 11.187 6.582 14.417 -1.0300 -1.2756 -2.7030 +71141TIP3 H225031 11.104 6.703 14.453 1.3280 0.0704 -1.5811 +71142TIP3 OH225032 3.405 3.815 15.454 -0.1210 -0.1050 0.4662 +71142TIP3 H125033 3.467 3.753 15.492 -0.5894 -0.4898 0.6151 +71142TIP3 H225034 3.446 3.901 15.467 0.9182 -0.4316 -0.4720 +71143TIP3 OH225035 8.210 0.042 13.386 -0.1125 -0.6520 0.0719 +71143TIP3 H125036 8.126 0.086 13.403 -0.2628 -1.4251 1.5692 +71143TIP3 H225037 8.276 0.107 13.406 -0.3486 -0.6562 0.9150 +71144TIP3 OH225038 1.434 3.625 10.570 0.0016 0.3523 0.3183 +71144TIP3 H125039 1.448 3.661 10.482 -0.0501 -2.2707 -0.8847 +71144TIP3 H225040 1.492 3.676 10.626 0.1438 2.0341 -1.2605 +71145TIP3 OH225041 3.550 11.666 15.124 -0.1177 0.1852 -0.0659 +71145TIP3 H125042 3.476 11.614 15.156 -0.5506 0.3037 -0.8282 +71145TIP3 H225043 3.599 11.690 15.202 0.2084 -1.5464 0.2894 +71146TIP3 OH225044 3.261 4.041 12.113 0.7437 -0.4947 0.0443 +71146TIP3 H125045 3.241 4.116 12.055 2.0830 0.3746 0.6627 +71146TIP3 H225046 3.234 4.071 12.200 0.0247 -1.2700 0.0945 +71147TIP3 OH225047 9.090 10.978 12.554 0.6512 0.1078 0.0121 +71147TIP3 H125048 8.998 11.002 12.550 0.7858 0.4217 -1.8485 +71147TIP3 H225049 9.106 10.961 12.647 -1.8211 -2.0887 0.1656 +71148TIP3 OH225050 1.660 7.676 8.573 0.1725 -0.1838 0.0305 +71148TIP3 H125051 1.617 7.622 8.507 -1.1438 0.0205 0.6951 +71148TIP3 H225052 1.707 7.742 8.522 -0.6271 -0.1660 -0.7103 +71149TIP3 OH225053 8.819 2.795 10.885 -0.4544 0.2653 0.2211 +71149TIP3 H125054 8.899 2.842 10.861 -0.7157 2.6121 3.2808 +71149TIP3 H225055 8.837 2.760 10.973 -2.6717 0.7157 0.9147 +71150TIP3 OH225056 9.849 8.014 11.669 -0.0121 0.5561 -0.1177 +71150TIP3 H125057 9.883 8.039 11.755 2.3430 -1.4147 -0.3605 +71150TIP3 H225058 9.756 8.033 11.674 -0.1537 -0.2549 3.2127 +71151TIP3 OH225059 10.033 0.755 8.431 0.1846 0.4669 0.4148 +71151TIP3 H125060 10.021 0.745 8.526 -0.1440 -3.8064 0.1162 +71151TIP3 H225061 9.945 0.747 8.395 0.6682 -4.0317 -0.3697 +71152TIP3 OH225062 1.836 6.946 12.485 -0.2701 -0.6665 0.3418 +71152TIP3 H125063 1.921 6.968 12.447 -0.1242 0.4902 1.2532 +71152TIP3 H225064 1.772 6.984 12.425 -0.2150 -2.4498 -0.9073 +71153TIP3 OH225065 8.183 7.509 10.779 -0.5123 0.2525 0.6423 +71153TIP3 H125066 8.178 7.415 10.794 0.1185 -0.2005 -1.6004 +71153TIP3 H225067 8.275 7.525 10.757 -0.8723 1.1758 -0.2516 +71154TIP3 OH225068 1.820 9.863 10.028 0.3021 -0.1757 0.0565 +71154TIP3 H125069 1.802 9.814 9.948 -1.4014 2.0874 -1.0704 +71154TIP3 H225070 1.734 9.883 10.064 1.0306 -1.0859 2.5076 +71155TIP3 OH225071 6.237 0.686 12.405 -0.1817 0.4224 0.1857 +71155TIP3 H125072 6.237 0.657 12.497 -0.3407 -2.1292 -0.5333 +71155TIP3 H225073 6.161 0.642 12.366 0.1336 1.1103 -1.2696 +71156TIP3 OH225074 5.753 11.649 18.340 -0.0166 -0.4770 -0.1863 +71156TIP3 H125075 5.705 11.567 18.330 -3.5376 1.1097 1.8868 +71156TIP3 H225076 5.748 11.691 18.255 1.1397 -1.9734 -1.0455 +71157TIP3 OH225077 2.024 10.447 7.619 -0.2983 -0.4774 -0.5176 +71157TIP3 H125078 1.947 10.446 7.563 -0.6485 -2.2935 -0.0779 +71157TIP3 H225079 2.094 10.413 7.563 -0.6607 -2.3471 0.0837 +71158TIP3 OH225080 6.482 2.375 16.285 0.5526 -0.4762 0.1848 +71158TIP3 H125081 6.503 2.342 16.373 0.0099 0.6115 0.7568 +71158TIP3 H225082 6.498 2.301 16.227 0.6783 -1.3077 1.2334 +71159TIP3 OH225083 5.234 7.985 7.055 0.4873 -0.3975 -0.2464 +71159TIP3 H125084 5.236 7.963 6.962 1.0297 1.5213 -0.7304 +71159TIP3 H225085 5.323 8.012 7.075 0.1672 0.0606 0.6073 +71160TIP3 OH225086 8.275 0.787 14.608 -0.1107 -0.9603 0.4708 +71160TIP3 H125087 8.226 0.834 14.675 0.5116 -1.5379 1.3604 +71160TIP3 H225088 8.255 0.833 14.526 0.8229 1.1096 1.3538 +71161TIP3 OH225089 5.983 5.382 14.112 0.3831 -0.0436 -0.2154 +71161TIP3 H125090 5.891 5.407 14.108 0.4290 0.1313 -0.1911 +71161TIP3 H225091 6.013 5.418 14.196 1.0807 1.9714 -1.2720 +71162TIP3 OH225092 6.566 0.127 13.742 -0.2320 -0.5071 0.2827 +71162TIP3 H125093 6.539 0.057 13.802 3.0849 0.1614 2.8680 +71162TIP3 H225094 6.520 0.205 13.774 1.3748 -0.1921 2.0369 +71163TIP3 OH225095 4.828 6.463 15.243 -0.6221 0.3713 0.0305 +71163TIP3 H125096 4.833 6.387 15.302 -1.6338 -0.8404 -1.3635 +71163TIP3 H225097 4.905 6.456 15.188 -1.3911 -0.4509 -0.9795 +71164TIP3 OH225098 4.878 0.691 11.640 -0.1177 0.5479 0.1494 +71164TIP3 H125099 4.815 0.754 11.603 -0.8369 0.7325 1.6126 +71164TIP3 H225100 4.930 0.663 11.565 -2.7195 -0.5426 -1.3922 +71165TIP3 OH225101 9.024 3.290 15.365 0.0355 0.1603 -0.4412 +71165TIP3 H125102 9.035 3.385 15.360 0.7342 0.0261 -1.7034 +71165TIP3 H225103 9.106 3.258 15.403 0.3278 -0.0449 -1.2332 +71166TIP3 OH225104 10.951 1.872 13.604 0.6462 0.3395 0.1695 +71166TIP3 H125105 10.865 1.904 13.632 0.9375 0.5598 0.8266 +71166TIP3 H225106 10.940 1.851 13.511 0.0568 0.9641 0.0961 +71167TIP3 OH225107 0.787 1.652 9.358 -0.1858 0.0971 0.3466 +71167TIP3 H125108 0.836 1.587 9.308 -1.5595 -0.7887 0.1217 +71167TIP3 H225109 0.810 1.736 9.316 1.8714 -0.1489 0.8645 +71168TIP3 OH225110 5.739 5.559 8.664 0.1014 -0.5611 0.1582 +71168TIP3 H125111 5.832 5.584 8.663 0.5321 -2.0244 0.4663 +71168TIP3 H225112 5.739 5.467 8.638 -1.1102 -1.0266 1.6623 +71169TIP3 OH225113 4.041 11.648 14.474 -0.5347 0.2485 -0.0021 +71169TIP3 H125114 3.970 11.607 14.424 -0.7051 1.3043 -0.6627 +71169TIP3 H225115 3.996 11.706 14.536 -0.3071 -0.7559 1.1436 +71170TIP3 OH225116 10.520 0.709 8.245 0.3690 -0.6340 -0.3924 +71170TIP3 H125117 10.587 0.642 8.251 -0.4412 -1.4674 -0.4062 +71170TIP3 H225118 10.445 0.673 8.293 -0.1078 0.2231 -0.4672 +71171TIP3 OH225119 9.892 1.329 9.336 -0.0985 0.1349 0.4508 +71171TIP3 H125120 9.955 1.274 9.381 -0.2348 -1.2381 -0.9896 +71171TIP3 H225121 9.840 1.269 9.284 -0.2508 1.6168 -1.1867 +71172TIP3 OH225122 3.400 11.186 13.344 -0.1741 0.0336 0.0953 +71172TIP3 H125123 3.467 11.140 13.294 -0.7507 1.0746 -1.7198 +71172TIP3 H225124 3.398 11.140 13.428 1.0011 -1.6363 -0.7188 +71173TIP3 OH225125 9.395 0.475 10.698 0.7499 -0.4591 0.4107 +71173TIP3 H125126 9.413 0.500 10.789 1.8843 -0.4036 0.1825 +71173TIP3 H225127 9.472 0.504 10.649 0.8962 -1.9590 -0.3064 +71174TIP3 OH225128 8.206 6.880 7.198 0.1245 0.1796 0.3828 +71174TIP3 H125129 8.282 6.830 7.226 -0.3343 -1.3591 -0.9863 +71174TIP3 H225130 8.210 6.881 7.103 -1.4236 0.2734 0.2809 +71175TIP3 OH225131 10.605 10.474 15.413 0.2738 0.4201 0.0754 +71175TIP3 H125132 10.601 10.382 15.388 0.3011 0.6476 -0.7697 +71175TIP3 H225133 10.678 10.479 15.474 -0.5915 -0.3623 1.2178 +71176TIP3 OH225134 7.540 5.681 10.332 -0.2410 -0.2352 0.0537 +71176TIP3 H125135 7.619 5.632 10.308 0.3540 0.6096 0.2021 +71176TIP3 H225136 7.481 5.616 10.370 -1.5698 -1.8635 -4.2377 +71177TIP3 OH225137 6.268 2.232 8.091 1.0636 0.5648 -0.0944 +71177TIP3 H125138 6.273 2.136 8.086 1.3911 0.5808 -0.0821 +71177TIP3 H225139 6.273 2.261 8.000 2.1513 0.6218 -0.0350 +71178TIP3 OH225140 6.792 6.987 10.602 -0.5434 -0.1473 -0.3977 +71178TIP3 H125141 6.763 7.019 10.688 1.6923 -0.6273 0.6083 +71178TIP3 H225142 6.885 6.971 10.613 -0.5519 -1.9737 -2.4233 +71179TIP3 OH225143 0.034 0.819 8.695 0.0888 0.2763 0.0889 +71179TIP3 H125144 -0.043 0.814 8.637 0.9258 -0.2628 -1.0240 +71179TIP3 H225145 0.023 0.745 8.755 -0.2183 0.1246 -0.1490 +71180TIP3 OH225146 8.743 2.784 12.103 0.3247 -0.3884 0.2156 +71180TIP3 H125147 8.726 2.877 12.088 1.1445 -0.0662 1.2300 +71180TIP3 H225148 8.679 2.759 12.170 -0.0605 -0.6275 -0.2346 +71181TIP3 OH225149 9.173 6.882 9.613 -0.0747 -0.1580 -0.0361 +71181TIP3 H125150 9.196 6.815 9.677 0.5674 -0.2158 -0.3191 +71181TIP3 H225151 9.078 6.872 9.601 0.1921 -1.8960 -1.0403 +71182TIP3 OH225152 10.745 3.981 9.673 -0.0593 -0.2551 0.0469 +71182TIP3 H125153 10.716 3.987 9.582 2.1196 -0.1954 -0.6981 +71182TIP3 H225154 10.785 3.895 9.680 0.3237 -0.0237 0.7867 +71183TIP3 OH225155 1.451 2.512 14.190 0.3822 -0.0780 -0.1443 +71183TIP3 H125156 1.426 2.462 14.268 0.2331 1.0605 0.5568 +71183TIP3 H225157 1.383 2.578 14.182 -1.4794 -2.1062 -3.1542 +71184TIP3 OH225158 8.893 9.370 8.199 -0.1407 0.5387 -0.2379 +71184TIP3 H125159 8.885 9.403 8.109 0.7432 -1.4806 -1.1223 +71184TIP3 H225160 8.982 9.394 8.226 1.2088 -2.4814 -1.5779 +71185TIP3 OH225161 2.468 1.182 10.065 0.0767 -0.2614 -0.1528 +71185TIP3 H125162 2.449 1.156 9.975 2.6795 -1.1145 -0.5286 +71185TIP3 H225163 2.531 1.253 10.057 0.5139 -0.4934 0.9768 +71186TIP3 OH225164 1.035 4.716 11.973 -0.9082 -0.4333 -0.3327 +71186TIP3 H125165 1.067 4.757 12.053 -2.2883 0.7217 -0.3275 +71186TIP3 H225166 1.006 4.629 12.000 1.1172 -1.0959 -0.1409 +71187TIP3 OH225167 7.339 9.064 13.171 0.3262 -0.4014 0.1980 +71187TIP3 H125168 7.364 9.069 13.263 -0.0313 -0.2821 0.2940 +71187TIP3 H225169 7.421 9.061 13.123 0.5153 -0.6875 0.5344 +71188TIP3 OH225170 2.815 7.572 13.782 -0.5168 -0.3148 0.3432 +71188TIP3 H125171 2.765 7.494 13.758 0.7277 -0.4226 -2.1379 +71188TIP3 H225172 2.761 7.645 13.752 -0.5186 -0.3162 0.3436 +71189TIP3 OH225173 1.660 0.152 11.518 -0.0333 -0.1248 0.0523 +71189TIP3 H125174 1.580 0.188 11.480 0.4392 3.3440 1.9325 +71189TIP3 H225175 1.633 0.117 11.603 -0.0417 -2.3287 -0.7662 +71190TIP3 OH225176 5.421 1.966 13.929 0.4362 0.5875 -0.1691 +71190TIP3 H125177 5.348 1.904 13.922 0.5973 0.5303 -1.8487 +71190TIP3 H225178 5.406 2.013 14.011 -1.1011 0.1003 -0.1506 +71191TIP3 OH225179 5.158 2.001 14.532 0.1630 -0.5332 -0.2392 +71191TIP3 H125180 5.066 1.997 14.558 -0.2143 -0.1050 -1.4695 +71191TIP3 H225181 5.193 2.078 14.577 0.0922 -1.0478 0.7172 +71192TIP3 OH225182 6.507 4.093 12.926 -0.1966 0.0084 0.1281 +71192TIP3 H125183 6.450 4.047 12.864 0.1218 0.2274 -0.3367 +71192TIP3 H225184 6.593 4.090 12.885 0.2803 -0.9064 1.1312 +71193TIP3 OH225185 9.545 9.690 14.933 0.1676 -0.3410 -0.2286 +71193TIP3 H125186 9.470 9.745 14.956 1.6342 1.7696 -0.2339 +71193TIP3 H225187 9.558 9.634 15.009 -0.3141 0.5183 0.5080 +71194TIP3 OH225188 4.231 5.240 8.385 -0.3005 -0.1274 -0.1460 +71194TIP3 H125189 4.270 5.178 8.324 1.6743 2.0066 -1.2059 +71194TIP3 H225190 4.173 5.293 8.331 -0.6343 0.0635 0.3982 +71195TIP3 OH225191 5.885 7.807 15.930 0.3372 -0.3562 0.9214 +71195TIP3 H125192 5.847 7.777 15.847 -1.0161 -0.4954 1.5673 +71195TIP3 H225193 5.971 7.840 15.906 -0.6812 1.2524 -0.8422 +71196TIP3 OH225194 8.754 8.696 16.037 -0.1645 -0.0881 0.1037 +71196TIP3 H125195 8.774 8.603 16.032 0.1360 0.0365 -1.2207 +71196TIP3 H225196 8.786 8.723 16.124 0.7995 -0.9674 0.0338 +71197TIP3 OH225197 3.747 1.040 9.993 -0.2056 0.6774 0.9904 +71197TIP3 H125198 3.732 1.030 9.899 -2.3059 2.6953 1.0417 +71197TIP3 H225199 3.709 0.961 10.031 0.8049 -0.2416 0.1991 +71198TIP3 OH225200 9.804 9.024 13.870 -0.4852 0.3919 -0.0259 +71198TIP3 H125201 9.817 8.933 13.843 -1.0972 0.7129 -1.4771 +71198TIP3 H225202 9.787 9.071 13.788 1.3697 2.1046 0.5088 +71199TIP3 OH225203 8.257 3.705 15.351 -0.2075 0.6887 -0.1016 +71199TIP3 H125204 8.295 3.617 15.349 -0.3196 0.6546 -0.8806 +71199TIP3 H225205 8.329 3.763 15.327 -0.1537 0.8055 0.3378 +71200TIP3 OH225206 5.917 4.447 14.140 -0.0765 0.2359 -0.5347 +71200TIP3 H125207 5.905 4.436 14.045 1.7246 0.2715 -0.8096 +71200TIP3 H225208 5.933 4.358 14.172 1.1507 0.4196 -0.5858 +71201TIP3 OH225209 2.776 3.306 11.309 0.3591 0.6186 -0.4252 +71201TIP3 H125210 2.710 3.262 11.255 1.5428 -0.6226 -0.9360 +71201TIP3 H225211 2.843 3.239 11.323 0.8999 1.4442 1.1717 +71202TIP3 OH225212 6.566 8.462 8.454 0.0798 0.0186 -0.4238 +71202TIP3 H125213 6.621 8.488 8.528 -0.9362 0.5377 0.1658 +71202TIP3 H225214 6.581 8.530 8.388 -0.0477 0.3035 -0.1630 +71203TIP3 OH225215 8.010 6.568 10.301 -0.5112 0.1132 0.0462 +71203TIP3 H125216 8.053 6.513 10.366 0.4553 -0.1349 -0.7754 +71203TIP3 H225217 8.069 6.567 10.225 -2.2146 -0.7028 -1.3598 +71204TIP3 OH225218 9.181 6.644 9.230 -0.3062 0.2513 0.1684 +71204TIP3 H125219 9.190 6.655 9.324 -0.3396 -0.5998 0.2837 +71204TIP3 H225220 9.255 6.588 9.205 -0.0740 0.7879 -0.3747 +71205TIP3 OH225221 1.888 2.704 8.378 0.1395 0.4720 0.3263 +71205TIP3 H125222 1.915 2.648 8.305 1.2870 -1.2824 2.0042 +71205TIP3 H225223 1.836 2.646 8.434 -0.1462 1.5993 1.2658 +71206TIP3 OH225224 5.461 11.192 10.623 -0.2676 0.0386 -1.0375 +71206TIP3 H125225 5.373 11.211 10.655 0.1367 1.1032 -0.4935 +71206TIP3 H225226 5.498 11.133 10.689 -0.3140 0.1939 -0.8717 +71207TIP3 OH225227 5.227 5.142 11.106 0.2694 -0.3015 -0.1292 +71207TIP3 H125228 5.134 5.119 11.111 0.1697 0.3559 1.6675 +71207TIP3 H225229 5.273 5.060 11.125 -0.0468 0.0997 2.8332 +71208TIP3 OH225230 0.840 10.569 9.150 0.3524 -0.2220 -0.1852 +71208TIP3 H125231 0.814 10.549 9.061 -0.4726 2.0664 -0.5368 +71208TIP3 H225232 0.781 10.517 9.205 1.1464 -1.9682 -0.9227 +71209TIP3 OH225233 2.694 8.387 9.224 0.0535 -0.1784 0.1934 +71209TIP3 H125234 2.683 8.334 9.303 -3.0337 -0.1676 -0.1116 +71209TIP3 H225235 2.676 8.476 9.253 0.6933 0.0932 -0.2147 +71210TIP3 OH225236 4.537 1.485 7.806 0.3950 -0.2548 0.3314 +71210TIP3 H125237 4.455 1.442 7.828 -0.1811 1.0660 0.8395 +71210TIP3 H225238 4.527 1.511 7.714 0.8772 -1.4564 -0.0810 +71211TIP3 OH225239 6.716 3.003 13.478 -0.1921 -0.4533 0.6126 +71211TIP3 H125240 6.676 3.084 13.449 1.0434 0.2949 0.9031 +71211TIP3 H225241 6.793 2.993 13.423 1.3369 0.1929 2.4996 +71212TIP3 OH225242 1.998 0.130 8.620 0.0600 0.2064 -0.0921 +71212TIP3 H125243 2.045 0.111 8.701 -0.1810 -0.2187 -0.0530 +71212TIP3 H225244 1.906 0.138 8.646 -0.2841 -1.6961 -0.5739 +71213TIP3 OH225245 6.505 5.886 12.149 0.0501 0.1099 -0.0297 +71213TIP3 H125246 6.584 5.833 12.160 0.2733 0.5143 0.3173 +71213TIP3 H225247 6.536 5.968 12.112 -0.1764 0.3648 0.3454 +71214TIP3 OH225248 0.619 10.739 11.683 0.1858 0.9153 0.0037 +71214TIP3 H125249 0.645 10.683 11.610 0.6719 -0.0514 0.8927 +71214TIP3 H225250 0.702 10.764 11.724 -0.1336 -0.3536 1.5175 +71215TIP3 OH225251 7.300 9.449 7.790 -0.3795 -0.0756 -0.2149 +71215TIP3 H125252 7.335 9.366 7.823 -0.8368 -0.3792 -0.4912 +71215TIP3 H225253 7.374 9.490 7.745 0.6642 0.9514 2.2564 +71216TIP3 OH225254 1.409 5.414 8.408 -0.3177 -0.1948 0.4820 +71216TIP3 H125255 1.466 5.447 8.339 -0.6419 1.6067 1.0398 +71216TIP3 H225256 1.469 5.377 8.473 -0.0236 -2.3575 -0.9107 +71217TIP3 OH225257 6.934 9.075 10.882 0.3796 -0.2899 -0.5601 +71217TIP3 H125258 6.962 9.151 10.934 0.1080 0.6947 -1.8088 +71217TIP3 H225259 6.960 8.999 10.935 -1.8734 0.6230 2.0825 +71218TIP3 OH225260 3.320 1.391 12.723 -0.3038 0.0135 0.1723 +71218TIP3 H125261 3.352 1.332 12.655 -2.6161 0.1559 -1.1506 +71218TIP3 H225262 3.307 1.335 12.800 -0.9344 -0.8909 -0.5729 +71219TIP3 OH225263 7.933 11.125 9.464 -0.7308 -0.3497 0.1401 +71219TIP3 H125264 8.018 11.161 9.491 -0.9328 -0.1364 0.4952 +71219TIP3 H225265 7.868 11.181 9.507 -1.0494 -1.2858 0.9311 +71220TIP3 OH225266 11.671 5.463 9.789 0.0475 0.2867 -0.1438 +71220TIP3 H125267 11.720 5.536 9.828 0.6290 -0.6926 1.0298 +71220TIP3 H225268 11.689 5.389 9.847 1.0307 -1.2930 -2.3344 +71221TIP3 OH225269 4.447 4.139 14.536 0.1839 0.7136 0.0187 +71221TIP3 H125270 4.525 4.085 14.551 -0.2525 -0.0021 -0.2137 +71221TIP3 H225271 4.453 4.209 14.601 1.1438 0.8131 -0.1623 +71222TIP3 OH225272 6.657 1.259 13.340 0.8244 -0.2301 0.5170 +71222TIP3 H125273 6.714 1.211 13.400 0.9641 -2.2901 -1.1414 +71222TIP3 H225274 6.571 1.219 13.350 1.0202 -1.1771 -1.1527 +71223TIP3 OH225275 4.632 3.583 15.645 -0.5398 0.3017 0.6038 +71223TIP3 H125276 4.611 3.572 15.738 -3.1912 1.6471 0.2390 +71223TIP3 H225277 4.683 3.505 15.623 1.6302 0.7095 3.5237 +71224TIP3 OH225278 7.231 7.701 8.767 -0.2425 0.4028 0.1067 +71224TIP3 H125279 7.290 7.760 8.720 -0.2720 0.8034 0.5609 +71224TIP3 H225280 7.289 7.635 8.805 -0.3269 -0.6124 -1.4478 +71225TIP3 OH225281 9.808 5.245 14.524 0.2547 -0.2004 0.3350 +71225TIP3 H125282 9.791 5.237 14.430 -0.1113 -0.5089 0.4248 +71225TIP3 H225283 9.900 5.219 14.534 0.3470 0.0116 0.0384 +71226TIP3 OH225284 1.347 0.867 11.277 -0.0407 -0.3237 0.2923 +71226TIP3 H125285 1.429 0.888 11.323 0.6088 -0.8198 -0.5929 +71226TIP3 H225286 1.336 0.773 11.289 -0.5158 -0.2504 0.4481 +71227TIP3 OH225287 3.953 9.338 11.890 -0.4445 -0.2166 -0.2604 +71227TIP3 H125288 3.966 9.332 11.984 -1.5099 0.0838 -0.0855 +71227TIP3 H225289 3.986 9.254 11.856 0.0746 -0.2661 0.3468 +71228TIP3 OH225290 1.768 3.150 13.344 0.4071 0.0045 -0.1592 +71228TIP3 H125291 1.837 3.109 13.396 -1.1758 -0.7472 1.4784 +71228TIP3 H225292 1.710 3.078 13.319 -1.1120 0.8907 0.6621 +71229TIP3 OH225293 8.089 3.562 12.092 0.4388 0.3864 -1.3100 +71229TIP3 H125294 8.100 3.657 12.091 0.7018 0.3824 0.0217 +71229TIP3 H225295 8.042 3.544 12.173 -0.3915 -0.5582 -1.9684 +71230TIP3 OH225296 0.003 11.147 13.875 -0.3012 -0.9045 -0.0464 +71230TIP3 H125297 0.076 11.132 13.815 -1.4372 -1.1235 -1.3944 +71230TIP3 H225298 0.005 11.072 13.935 1.6624 -0.0190 1.1198 +71231TIP3 OH225299 6.872 6.320 11.948 -0.4885 0.1052 -0.3888 +71231TIP3 H125300 6.802 6.367 11.904 0.5580 0.6623 -1.5359 +71231TIP3 H225301 6.878 6.237 11.901 -1.1606 -0.4672 0.4970 +71232TIP3 OH225302 0.180 6.475 9.739 -0.0407 -0.4290 -0.1805 +71232TIP3 H125303 0.135 6.390 9.741 0.6023 -0.8000 -0.9050 +71232TIP3 H225304 0.198 6.495 9.830 0.6705 -1.5503 -0.0542 +71233TIP3 OH225305 1.801 10.928 13.303 0.5310 0.7214 0.1141 +71233TIP3 H125306 1.851 10.985 13.361 0.6698 1.0855 -0.3504 +71233TIP3 H225307 1.719 10.976 13.288 0.7692 0.9418 -0.5130 +71234TIP3 OH225308 7.784 6.984 14.710 -0.5657 -0.3470 -0.2297 +71234TIP3 H125309 7.725 6.918 14.672 -1.0283 -0.7635 1.1408 +71234TIP3 H225310 7.848 6.933 14.759 -0.5956 0.1949 0.3851 +71235TIP3 OH225311 4.107 4.983 8.502 0.3605 -0.3854 -0.0080 +71235TIP3 H125312 4.122 5.076 8.486 -1.9435 0.0222 -0.1599 +71235TIP3 H225313 4.056 4.981 8.583 -2.1224 -1.2404 -1.4933 +71236TIP3 OH225314 0.707 2.571 12.647 -0.1215 0.1498 -0.5561 +71236TIP3 H125315 0.800 2.593 12.644 -0.5843 2.5837 0.4960 +71236TIP3 H225316 0.695 2.527 12.731 0.4381 -2.6031 -1.7876 +71237TIP3 OH225317 5.148 8.309 14.331 -0.2721 -0.0589 -0.4438 +71237TIP3 H125318 5.234 8.328 14.368 -0.3764 -1.8911 0.8602 +71237TIP3 H225319 5.165 8.245 14.262 -0.6709 -1.5212 0.7605 +71238TIP3 OH225320 3.966 1.100 10.813 -0.5088 0.0024 -0.6429 +71238TIP3 H125321 3.954 1.193 10.795 0.6867 0.2515 -0.1846 +71238TIP3 H225322 4.055 1.092 10.846 -0.4986 -1.3479 -0.9234 +71239TIP3 OH225323 0.756 7.081 10.758 -0.5064 -0.1382 -0.2285 +71239TIP3 H125324 0.778 7.107 10.669 0.6555 0.2542 0.1461 +71239TIP3 H225325 0.832 7.032 10.789 0.6104 2.5066 1.6265 +71240TIP3 OH225326 0.114 5.184 8.477 -0.1038 -0.1036 -0.0727 +71240TIP3 H125327 0.024 5.169 8.447 -0.2203 0.3978 0.0160 +71240TIP3 H225328 0.123 5.280 8.478 0.8803 -0.1428 -1.4452 +71241TIP3 OH225329 3.361 3.977 11.632 0.2536 0.3545 0.9847 +71241TIP3 H125330 3.455 3.977 11.613 0.1905 -0.6600 0.6312 +71241TIP3 H225331 3.345 3.893 11.675 -0.2238 1.1917 2.4901 +71242TIP3 OH225332 10.108 6.715 12.845 0.1980 0.6563 -0.3611 +71242TIP3 H125333 10.099 6.758 12.931 0.1266 -0.8539 0.4325 +71242TIP3 H225334 10.198 6.684 12.842 -0.0188 -0.0020 -0.4586 +71243TIP3 OH225335 8.205 7.879 14.027 0.0769 0.0928 0.4031 +71243TIP3 H125336 8.160 7.962 14.041 -1.0644 -0.4016 -0.2216 +71243TIP3 H225337 8.297 7.903 14.018 0.0984 1.0543 2.4957 +71244TIP3 OH225338 3.796 4.410 11.804 -0.2717 -0.3231 0.4084 +71244TIP3 H125339 3.765 4.413 11.714 1.1200 -1.6179 -0.1588 +71244TIP3 H225340 3.795 4.501 11.833 1.3269 0.4377 -1.6741 +71245TIP3 OH225341 1.577 7.397 7.732 -0.3937 -0.0571 0.8960 +71245TIP3 H125342 1.521 7.466 7.768 -1.3310 -0.0043 -0.5742 +71245TIP3 H225343 1.570 7.408 7.637 1.8621 -0.2755 0.6610 +71246TIP3 OH225344 10.242 0.042 10.517 0.4493 -0.2655 0.6523 +71246TIP3 H125345 10.330 0.077 10.510 -0.4435 1.9995 -0.4179 +71246TIP3 H225346 10.194 0.082 10.444 -1.5323 -1.2108 1.3458 +71247TIP3 OH225347 11.008 2.802 7.666 0.3094 0.1348 -0.0712 +71247TIP3 H125348 10.995 2.877 7.609 -0.4101 0.5916 0.6737 +71247TIP3 H225349 11.077 2.751 7.624 0.4677 0.9641 -0.8296 +71248TIP3 OH225350 10.313 5.105 12.966 -1.0719 -0.0957 0.3637 +71248TIP3 H125351 10.284 5.153 12.889 -0.5991 -0.0218 0.2259 +71248TIP3 H225352 10.393 5.150 12.994 -1.6612 0.3547 1.3653 +71249TIP3 OH225353 0.885 7.826 13.648 -0.0003 0.4176 -0.0542 +71249TIP3 H125354 0.973 7.846 13.680 0.3538 2.1770 -1.9290 +71249TIP3 H225355 0.898 7.759 13.580 0.0370 1.3550 -0.9935 +71250TIP3 OH225356 0.513 0.471 11.905 0.6387 -0.2139 0.1236 +71250TIP3 H125357 0.516 0.409 11.977 -0.3293 0.2092 0.5597 +71250TIP3 H225358 0.555 0.550 11.939 0.7323 -0.2193 0.0186 +71251TIP3 OH225359 5.665 8.076 9.269 -0.2467 -0.3016 0.1509 +71251TIP3 H125360 5.718 8.137 9.217 0.1177 -0.4875 0.2950 +71251TIP3 H225361 5.626 8.017 9.204 2.1222 -2.0569 0.1767 +71252TIP3 OH225362 8.427 7.061 8.722 -0.1254 0.1720 0.0440 +71252TIP3 H125363 8.396 7.004 8.652 3.5536 -0.1276 -1.6070 +71252TIP3 H225364 8.400 7.149 8.696 -0.2999 -0.1308 -0.8171 +71253TIP3 OH225365 6.714 1.225 8.473 0.1089 -0.1015 0.2607 +71253TIP3 H125366 6.801 1.194 8.501 0.0437 0.6051 1.3358 +71253TIP3 H225367 6.722 1.239 8.379 1.7360 1.6478 0.5953 +71254TIP3 OH225368 1.724 10.140 11.700 0.6560 -0.8032 0.0424 +71254TIP3 H125369 1.812 10.134 11.736 0.7175 -2.1752 -0.2792 +71254TIP3 H225370 1.702 10.051 11.675 -0.2597 -0.2536 -1.2410 +71255TIP3 OH225371 3.074 7.814 11.606 0.0297 -0.0778 -0.6877 +71255TIP3 H125372 3.003 7.785 11.664 -0.5473 -1.4066 -1.9907 +71255TIP3 H225373 3.036 7.810 11.518 1.8957 -1.4385 -1.4872 +71256TIP3 OH225374 6.318 4.773 11.255 0.7739 0.2480 -0.3164 +71256TIP3 H125375 6.252 4.777 11.186 1.4882 2.4245 -0.9356 +71256TIP3 H225376 6.317 4.861 11.294 1.6883 -0.3852 1.2161 +71257TIP3 OH225377 7.730 1.728 10.615 0.9819 -0.1348 -0.5891 +71257TIP3 H125378 7.770 1.785 10.680 -0.2114 0.9948 -0.8029 +71257TIP3 H225379 7.742 1.773 10.532 -0.3105 0.0290 -0.7155 +71258TIP3 OH225380 8.386 7.506 15.660 -0.4441 0.2104 0.4465 +71258TIP3 H125381 8.352 7.420 15.682 -1.6769 0.6383 0.2988 +71258TIP3 H225382 8.353 7.523 15.572 0.3943 0.5385 0.1859 +71259TIP3 OH225383 7.562 8.662 9.679 0.1486 0.1812 0.2129 +71259TIP3 H125384 7.591 8.571 9.667 2.3749 0.8336 0.1073 +71259TIP3 H225385 7.581 8.682 9.770 -1.0113 0.3426 0.4307 +71260TIP3 OH225386 5.817 5.860 11.399 -0.3072 -0.3743 0.3726 +71260TIP3 H125387 5.815 5.897 11.311 -2.0848 -1.7584 -0.2225 +71260TIP3 H225388 5.838 5.934 11.456 0.9348 0.5322 -1.1895 +71261TIP3 OH225389 5.914 11.539 15.590 -0.7527 0.1485 -0.3887 +71261TIP3 H125390 5.950 11.614 15.542 -0.5480 0.4344 0.2008 +71261TIP3 H225391 5.987 11.507 15.643 -1.0433 -0.0007 -0.0742 +71262TIP3 OH225392 1.217 4.704 14.415 0.4505 -0.3440 -0.3564 +71262TIP3 H125393 1.144 4.693 14.475 -0.7309 0.3948 -1.5829 +71262TIP3 H225394 1.196 4.647 14.341 1.0041 0.0411 -0.8240 +71263TIP3 OH225395 5.187 2.160 11.119 -0.1819 -0.3248 -0.6161 +71263TIP3 H125396 5.210 2.248 11.091 -1.3243 0.3483 0.4535 +71263TIP3 H225397 5.091 2.156 11.111 -0.0227 -2.1753 -2.5757 +71264TIP3 OH225398 0.821 5.977 10.695 -0.1692 0.1669 0.2258 +71264TIP3 H125399 0.824 5.901 10.638 0.4832 -0.5237 1.1500 +71264TIP3 H225400 0.828 5.941 10.784 1.8330 1.3679 0.6289 +71265TIP3 OH225401 3.510 2.062 13.025 0.0732 -0.2792 0.4609 +71265TIP3 H125402 3.600 2.090 13.040 0.0676 -1.1299 2.4401 +71265TIP3 H225403 3.456 2.133 13.060 -0.0386 0.1163 -0.4914 +71266TIP3 OH225404 4.015 10.858 15.169 0.3277 0.1230 -0.0539 +71266TIP3 H125405 3.993 10.795 15.101 -0.1404 0.0462 0.1611 +71266TIP3 H225406 3.930 10.882 15.207 0.5765 0.2326 0.4396 +71267TIP3 OH225407 8.985 7.605 9.373 0.6184 0.6346 -0.1055 +71267TIP3 H125408 8.907 7.659 9.361 0.3200 0.1368 -0.4829 +71267TIP3 H225409 9.050 7.641 9.313 -0.2747 -0.7151 -1.9951 +71268TIP3 OH225410 6.343 8.428 13.408 0.0656 0.7173 -0.8677 +71268TIP3 H125411 6.265 8.464 13.450 -0.8915 -0.5767 -1.4482 +71268TIP3 H225412 6.315 8.410 13.318 0.8578 -0.2664 -0.9386 +71269TIP3 OH225413 8.483 6.894 13.774 -0.4652 0.2078 0.0044 +71269TIP3 H125414 8.425 6.842 13.719 0.1290 -0.9807 0.4820 +71269TIP3 H225415 8.434 6.976 13.789 -2.7412 -1.3440 1.6882 +71270TIP3 OH225416 9.109 2.852 14.580 0.0497 0.0452 0.3791 +71270TIP3 H125417 9.177 2.802 14.625 1.2541 0.8807 -0.4739 +71270TIP3 H225418 9.156 2.915 14.527 -1.3910 0.3516 -0.5918 +71271TIP3 OH225419 10.681 5.849 13.427 -0.2153 0.1230 0.0181 +71271TIP3 H125420 10.735 5.783 13.470 0.3238 0.4876 -0.0896 +71271TIP3 H225421 10.622 5.800 13.371 0.7430 -0.2285 -0.6984 +71272TIP3 OH225422 5.470 5.244 8.624 -0.0289 -0.0910 -0.3307 +71272TIP3 H125423 5.411 5.319 8.618 -0.8403 -0.7645 -1.1087 +71272TIP3 H225424 5.415 5.169 8.601 0.8936 -0.8583 -0.0836 +71273TIP3 OH225425 3.364 6.624 13.560 0.1507 0.5257 -0.5812 +71273TIP3 H125426 3.361 6.692 13.493 -0.2085 1.1580 0.0616 +71273TIP3 H225427 3.287 6.570 13.542 -1.4105 2.1628 0.8054 +71274TIP3 OH225428 3.684 -0.009 11.815 -0.5726 -0.5506 0.2655 +71274TIP3 H125429 3.671 0.081 11.785 -2.2229 -0.8260 0.0633 +71274TIP3 H225430 3.764 -0.038 11.771 -0.1442 0.7370 0.1630 +71275TIP3 OH225431 10.985 0.872 8.825 -0.5173 0.0951 -0.5212 +71275TIP3 H125432 10.951 0.959 8.804 -0.7123 0.4724 1.2031 +71275TIP3 H225433 10.909 0.823 8.855 -0.4578 -0.7803 -1.7399 +71276TIP3 OH225434 10.332 1.357 8.986 -0.1536 0.3377 -0.7854 +71276TIP3 H125435 10.313 1.446 8.958 -1.3631 -0.2520 -1.9498 +71276TIP3 H225436 10.306 1.354 9.078 -1.5500 0.7845 -1.1495 +71277TIP3 OH225437 10.558 7.473 9.884 0.2917 -0.0375 0.7444 +71277TIP3 H125438 10.495 7.505 9.820 2.3530 0.5403 -1.1027 +71277TIP3 H225439 10.556 7.538 9.954 0.0377 0.8518 -0.0678 +71278TIP3 OH225440 2.140 6.369 14.714 -0.6307 -0.6044 0.2644 +71278TIP3 H125441 2.186 6.372 14.798 -0.8022 -1.3312 0.3889 +71278TIP3 H225442 2.151 6.279 14.684 -0.2730 -0.2616 -0.6628 +71279TIP3 OH225443 5.059 6.226 7.985 -0.3076 -0.4697 -0.1054 +71279TIP3 H125444 5.007 6.229 7.906 -0.9079 -0.7230 0.2738 +71279TIP3 H225445 5.092 6.315 7.996 1.4137 -0.8637 -1.7011 +71280TIP3 OH225446 2.293 7.993 13.170 0.2841 0.2176 -0.1425 +71280TIP3 H125447 2.258 8.080 13.153 -1.4188 0.1871 2.5843 +71280TIP3 H225448 2.217 7.934 13.162 0.6625 -0.5171 1.2900 +71281TIP3 OH225449 3.070 10.644 14.923 -0.1813 0.5308 0.5277 +71281TIP3 H125450 3.081 10.680 14.835 -0.7155 0.0134 0.2362 +71281TIP3 H225451 3.001 10.578 14.913 -0.0424 0.2599 1.2766 +71282TIP3 OH225452 6.283 8.741 15.248 0.4101 -0.5215 -0.1969 +71282TIP3 H125453 6.236 8.766 15.168 -3.0324 0.1825 1.8292 +71282TIP3 H225454 6.363 8.795 15.247 -0.3739 0.7237 -2.3140 +71283TIP3 OH225455 6.149 2.122 9.653 -0.4650 0.1385 0.4757 +71283TIP3 H125456 6.105 2.193 9.701 -1.5226 0.6599 -1.1666 +71283TIP3 H225457 6.241 2.148 9.653 -0.6868 0.9882 0.7955 +71284TIP3 OH225458 4.823 1.184 8.306 -0.3637 0.2663 1.0407 +71284TIP3 H125459 4.827 1.119 8.236 1.7864 0.6920 0.6901 +71284TIP3 H225460 4.744 1.162 8.355 -0.9634 -1.1314 -0.4689 +71285TIP3 OH225461 4.744 0.584 15.103 0.3960 0.2674 0.2507 +71285TIP3 H125462 4.703 0.509 15.060 0.2353 0.4474 0.0845 +71285TIP3 H225463 4.766 0.643 15.031 -1.8828 1.5699 0.5292 +71286TIP3 OH225464 11.597 9.623 13.605 -0.0297 0.3835 -0.0097 +71286TIP3 H125465 11.680 9.626 13.651 -1.1936 -1.7199 2.4788 +71286TIP3 H225466 11.545 9.695 13.641 -0.9756 -1.3191 2.2714 +71287TIP3 OH225467 10.193 1.359 12.941 0.5211 -0.4531 0.3392 +71287TIP3 H125468 10.166 1.284 12.887 0.2060 -1.1127 1.3714 +71287TIP3 H225469 10.135 1.430 12.914 0.0293 -0.9150 0.1616 +71288TIP3 OH225470 6.473 9.692 12.958 0.0174 0.2652 -0.5168 +71288TIP3 H125471 6.525 9.757 12.911 1.0266 -0.4144 -0.3515 +71288TIP3 H225472 6.521 9.678 13.040 -1.0995 0.5669 0.2185 +71289TIP3 OH225473 10.632 7.701 9.737 0.3959 0.1028 -0.2778 +71289TIP3 H125474 10.722 7.710 9.771 -0.1500 0.1941 1.2339 +71289TIP3 H225475 10.577 7.739 9.806 -0.8540 -0.4713 -0.9271 +71290TIP3 OH225476 9.093 5.612 14.200 0.3670 -0.5994 -0.0139 +71290TIP3 H125477 9.029 5.591 14.269 0.7916 -0.5859 0.3886 +71290TIP3 H225478 9.147 5.682 14.237 1.0042 -1.0293 -0.1086 +71291TIP3 OH225479 10.177 7.757 8.628 0.1819 -0.2057 -0.0711 +71291TIP3 H125480 10.271 7.741 8.634 0.1201 -0.6760 -0.2517 +71291TIP3 H225481 10.137 7.671 8.645 -0.2269 0.0620 0.3674 +71292TIP3 OH225482 2.715 0.734 11.708 -0.3533 -0.1106 -0.1843 +71292TIP3 H125483 2.665 0.659 11.675 -1.9960 1.0189 -0.3254 +71292TIP3 H225484 2.670 0.760 11.788 0.4681 0.4770 0.1011 +71293TIP3 OH225485 0.072 8.779 10.256 -0.2096 -0.0205 0.2975 +71293TIP3 H125486 0.099 8.743 10.172 1.1245 0.5429 0.4595 +71293TIP3 H225487 -0.001 8.723 10.284 -0.1226 -0.7264 -0.8341 +71294TIP3 OH225488 3.914 8.383 15.483 -0.1166 0.0403 0.2211 +71294TIP3 H125489 3.823 8.367 15.508 -0.1764 -1.2970 -0.7456 +71294TIP3 H225490 3.964 8.325 15.541 0.0415 -0.0347 0.0081 +71295TIP3 OH225491 11.527 4.962 13.370 -0.3121 -0.2191 0.2083 +71295TIP3 H125492 11.465 4.909 13.419 -2.3885 1.0658 -0.9009 +71295TIP3 H225493 11.538 5.041 13.423 -0.8808 0.2339 -0.3328 +71296TIP3 OH225494 10.661 5.088 15.002 -0.5437 -0.1569 -0.2551 +71296TIP3 H125495 10.661 5.065 15.094 0.0369 -1.0005 -0.4523 +71296TIP3 H225496 10.742 5.050 14.968 -1.1251 -0.5232 -1.2735 +71297TIP3 OH225497 6.135 6.149 10.884 -0.0661 -0.4146 0.5097 +71297TIP3 H125498 6.199 6.188 10.824 0.5183 -1.3151 0.5144 +71297TIP3 H225499 6.167 6.171 10.971 -0.5223 0.2918 0.5025 +71298TIP3 OH225500 2.769 2.466 11.181 -0.6294 -0.3589 0.5138 +71298TIP3 H125501 2.776 2.425 11.267 0.1847 -1.4094 -0.0261 +71298TIP3 H225502 2.684 2.438 11.147 0.3995 -2.6589 -0.3362 +71299TIP3 OH225503 9.232 7.242 7.961 0.4160 -0.2722 0.1182 +71299TIP3 H125504 9.241 7.148 7.944 0.2271 -0.4267 0.8287 +71299TIP3 H225505 9.168 7.247 8.032 -0.7105 0.4719 -0.9051 +71300TIP3 OH225506 4.279 8.943 12.788 0.2298 -0.4373 0.0218 +71300TIP3 H125507 4.358 8.932 12.841 -0.1527 1.3621 1.0708 +71300TIP3 H225508 4.228 8.864 12.805 0.2938 -0.0915 2.1078 +71301TIP3 OH225509 2.085 4.199 7.495 -0.0870 -0.0104 0.1447 +71301TIP3 H125510 2.155 4.151 7.452 -1.4155 -1.9289 -0.0348 +71301TIP3 H225511 2.006 4.177 7.445 -0.5769 3.9889 -1.1495 +71302TIP3 OH225512 11.300 2.471 10.318 -0.3782 0.6743 0.4572 +71302TIP3 H125513 11.342 2.480 10.233 -1.4753 0.3877 -0.1310 +71302TIP3 H225514 11.343 2.535 10.374 1.2408 -0.0083 0.0500 +71303TIP3 OH225515 4.010 6.775 12.687 -0.0682 0.0483 0.5482 +71303TIP3 H125516 3.963 6.720 12.625 -0.0338 1.1997 -0.5436 +71303TIP3 H225517 4.019 6.859 12.642 1.3143 0.4465 1.5097 +71304TIP3 OH225518 11.530 9.217 9.892 0.1283 0.2620 -0.1362 +71304TIP3 H125519 11.478 9.234 9.814 -1.4993 -1.8747 0.3681 +71304TIP3 H225520 11.470 9.171 9.951 2.2889 -1.4022 0.9165 +71305TIP3 OH225521 6.214 11.359 18.182 0.4284 -0.1909 0.2401 +71305TIP3 H125522 6.268 11.427 18.140 0.4878 -1.0422 -1.1337 +71305TIP3 H225523 6.207 11.387 18.273 -1.5291 2.9624 -0.7196 +71306TIP3 OH225524 2.797 0.438 11.381 -0.4564 -0.0966 -0.2495 +71306TIP3 H125525 2.890 0.416 11.371 -0.2870 -0.6856 2.0258 +71306TIP3 H225526 2.797 0.533 11.397 -0.1779 -0.1798 0.2763 +71307TIP3 OH225527 0.419 3.451 12.317 0.3716 -0.3576 -0.1161 +71307TIP3 H125528 0.426 3.545 12.302 0.3738 -0.1978 0.8501 +71307TIP3 H225529 0.366 3.442 12.396 -1.5282 -1.2417 -1.4000 +71308TIP3 OH225530 8.425 6.040 7.372 0.5047 0.2263 0.1465 +71308TIP3 H125531 8.513 6.078 7.372 0.4815 0.2905 -0.2373 +71308TIP3 H225532 8.387 6.068 7.288 -0.9049 2.4906 1.4461 +71309TIP3 OH225533 10.711 10.321 13.200 -0.0988 -0.0649 -0.0262 +71309TIP3 H125534 10.746 10.236 13.172 -0.3440 0.1169 -0.9335 +71309TIP3 H225535 10.730 10.326 13.293 -0.7158 -1.4369 0.1909 +71310TIP3 OH225536 8.416 3.152 16.180 0.4195 -0.5266 0.4830 +71310TIP3 H125537 8.370 3.099 16.114 -1.6322 -0.3392 1.6980 +71310TIP3 H225538 8.499 3.175 16.137 0.9700 -3.7945 -0.5081 +71311TIP3 OH225539 3.958 10.407 12.476 0.2049 0.4470 -0.7165 +71311TIP3 H125540 4.005 10.395 12.394 -0.6030 0.6198 -1.2098 +71311TIP3 H225541 3.910 10.489 12.465 1.7322 1.6066 0.7314 +71312TIP3 OH225542 2.865 3.790 12.612 -0.0914 0.1450 -0.0724 +71312TIP3 H125543 2.806 3.853 12.653 0.6696 0.1454 1.0698 +71312TIP3 H225544 2.841 3.706 12.652 -1.6636 -0.5051 -2.1853 +71313TIP3 OH225545 6.792 4.179 13.931 0.1408 0.0257 0.6606 +71313TIP3 H125546 6.880 4.185 13.893 0.9443 0.0936 2.4319 +71313TIP3 H225547 6.735 4.162 13.856 1.2968 2.5283 -0.9211 +71314TIP3 OH225548 11.077 8.344 12.386 0.3169 0.2312 -0.0794 +71314TIP3 H125549 11.075 8.439 12.373 -1.4589 0.1342 -0.7340 +71314TIP3 H225550 11.080 8.307 12.298 -0.5880 -0.3203 0.1084 +71315TIP3 OH225551 4.205 6.708 10.716 0.1884 -0.0440 -0.0354 +71315TIP3 H125552 4.155 6.778 10.675 -0.5699 0.3677 1.5164 +71315TIP3 H225553 4.163 6.628 10.686 0.5268 0.1849 -1.1474 +71316TIP3 OH225554 1.049 10.722 12.954 -0.4332 -0.0615 -0.5565 +71316TIP3 H125555 1.038 10.809 12.993 -1.0239 -0.5082 0.3212 +71316TIP3 H225556 1.038 10.661 13.028 0.9971 -0.8540 -0.9519 +71317TIP3 OH225557 6.163 7.300 9.956 -0.0789 0.2898 -0.0957 +71317TIP3 H125558 6.214 7.243 10.012 0.6897 2.5401 1.6233 +71317TIP3 H225559 6.228 7.350 9.907 -0.7243 0.0619 -1.2246 +71318TIP3 OH225560 4.184 1.347 16.095 -0.3326 -0.0407 -0.6367 +71318TIP3 H125561 4.249 1.345 16.165 -0.9974 -1.0735 -0.0360 +71318TIP3 H225562 4.235 1.334 16.015 0.5597 2.1151 -0.4888 +71319TIP3 OH225563 4.245 10.394 15.595 -0.0378 0.3569 -0.3694 +71319TIP3 H125564 4.207 10.327 15.652 1.5321 -0.1716 0.0958 +71319TIP3 H225565 4.177 10.409 15.528 -0.5679 -1.4681 -0.3050 +71320TIP3 OH225566 0.931 8.911 12.737 -0.1273 0.1181 0.0507 +71320TIP3 H125567 0.945 8.853 12.812 0.8850 0.0651 -0.1717 +71320TIP3 H225568 0.845 8.950 12.754 -0.2572 -0.4723 0.8478 +71321TIP3 OH225569 10.258 9.450 16.096 0.3219 0.2922 0.1508 +71321TIP3 H125570 10.335 9.414 16.139 0.3545 0.3944 0.1805 +71321TIP3 H225571 10.250 9.539 16.133 0.2462 0.3156 0.0791 +71322TIP3 OH225572 1.561 3.764 8.278 0.4752 0.0120 -0.6379 +71322TIP3 H125573 1.493 3.759 8.345 0.3352 -0.5347 -0.8185 +71322TIP3 H225574 1.560 3.678 8.235 0.8806 0.1960 -1.0294 +71323TIP3 OH225575 9.273 8.631 12.934 -0.5397 0.1748 -0.6245 +71323TIP3 H125576 9.318 8.548 12.946 -0.1918 0.4940 0.3958 +71323TIP3 H225577 9.236 8.651 13.021 -2.8154 -0.1654 -1.4350 +71324TIP3 OH225578 9.486 9.160 13.635 -0.3517 -0.5096 0.0891 +71324TIP3 H125579 9.571 9.126 13.664 -0.4599 0.2304 1.3097 +71324TIP3 H225580 9.497 9.254 13.630 -0.6718 -0.5106 -1.2832 +71325TIP3 OH225581 0.215 10.925 8.842 -0.1105 0.4184 -0.5035 +71325TIP3 H125582 0.182 10.984 8.775 -1.0423 1.3327 0.7117 +71325TIP3 H225583 0.258 10.982 8.906 1.2757 -0.4830 -0.5829 +71326TIP3 OH225584 0.461 0.618 14.803 0.3510 -0.5875 0.4544 +71326TIP3 H125585 0.525 0.583 14.740 0.2957 0.1653 -0.0419 +71326TIP3 H225586 0.376 0.596 14.765 0.3125 0.2929 -0.0093 +71327TIP3 OH225587 10.580 0.144 9.216 0.0536 -0.7996 0.2267 +71327TIP3 H125588 10.631 0.198 9.156 2.5579 -1.3650 1.6935 +71327TIP3 H225589 10.515 0.204 9.252 -0.3351 -0.0093 -1.6631 +71328TIP3 OH225590 0.010 1.546 14.830 0.4879 -0.1619 -0.0270 +71328TIP3 H125591 0.043 1.457 14.834 0.6974 -0.1266 -0.8462 +71328TIP3 H225592 -0.034 1.559 14.914 0.5933 -0.9758 0.1605 +71329TIP3 OH225593 9.992 3.476 7.816 0.4645 -0.0250 0.6623 +71329TIP3 H125594 10.047 3.425 7.757 0.2398 0.4193 0.0659 +71329TIP3 H225595 9.902 3.452 7.793 0.3805 -0.0842 1.0384 +71330TIP3 OH225596 4.306 11.421 13.063 0.3691 -0.0700 0.7760 +71330TIP3 H125597 4.389 11.379 13.041 1.0289 1.4750 0.1195 +71330TIP3 H225598 4.332 11.504 13.104 -0.8630 -0.1536 1.7625 +71331TIP3 OH225599 7.336 1.548 9.475 1.0052 0.1566 0.1370 +71331TIP3 H125600 7.266 1.614 9.477 0.3462 -0.4221 -1.4695 +71331TIP3 H225601 7.363 1.538 9.566 -1.1486 0.2607 0.8434 +71332TIP3 OH225602 2.158 0.497 11.649 0.6318 -0.0014 -0.1086 +71332TIP3 H125603 2.228 0.562 11.652 0.9600 -0.3739 0.4057 +71332TIP3 H225604 2.155 0.460 11.737 -2.0129 1.8518 0.7196 +71333TIP3 OH225605 5.855 5.770 10.284 -0.1277 -0.2548 0.1775 +71333TIP3 H125606 5.801 5.847 10.303 1.3348 0.6742 0.7888 +71333TIP3 H225607 5.820 5.702 10.341 -0.8298 0.2464 0.3626 +71334TIP3 OH225608 1.008 3.486 14.104 -0.2095 0.6825 0.7559 +71334TIP3 H125609 0.971 3.501 14.017 -0.0813 1.1343 0.7750 +71334TIP3 H225610 0.937 3.449 14.155 -0.4939 1.0864 0.6554 +71335TIP3 OH225611 10.107 3.791 13.397 -0.5751 -0.0309 0.1491 +71335TIP3 H125612 10.161 3.793 13.476 0.7930 2.5173 -0.7449 +71335TIP3 H225613 10.148 3.723 13.342 -0.0775 -0.1520 0.6587 +71336TIP3 OH225614 9.602 4.931 10.351 0.7130 -0.3738 0.0078 +71336TIP3 H125615 9.511 4.935 10.379 0.3837 -0.9260 -0.9227 +71336TIP3 H225616 9.643 4.868 10.411 0.6423 0.3460 0.8219 +71337TIP3 OH225617 10.103 0.152 16.100 0.1991 -0.3523 -0.0515 +71337TIP3 H125618 10.158 0.118 16.171 0.7671 1.5114 0.4548 +71337TIP3 H225619 10.150 0.227 16.067 -0.6475 -0.4732 -1.6395 +71338TIP3 OH225620 5.697 10.319 13.857 -0.3250 0.1127 0.2847 +71338TIP3 H125621 5.743 10.257 13.914 -1.2074 1.1148 2.1765 +71338TIP3 H225622 5.669 10.266 13.783 3.2387 -0.7031 -0.6900 +71339TIP3 OH225623 11.016 4.203 12.654 0.2155 -0.4815 0.2150 +71339TIP3 H125624 10.991 4.265 12.585 0.9343 -1.0525 -0.5841 +71339TIP3 H225625 11.063 4.256 12.718 0.9686 -0.2127 -0.5437 +71340TIP3 OH225626 3.947 0.931 15.681 -0.1946 -0.4926 -0.2976 +71340TIP3 H125627 3.935 0.965 15.770 0.6897 -2.3325 0.5951 +71340TIP3 H225628 4.035 0.894 15.681 -1.2226 -3.2554 -0.9121 +71341TIP3 OH225629 7.541 11.704 13.792 0.3136 -0.6192 -0.4023 +71341TIP3 H125630 7.614 11.647 13.766 1.0977 0.3929 -0.5055 +71341TIP3 H225631 7.491 11.717 13.711 1.5467 0.8097 -0.9903 +71342TIP3 OH225632 9.096 9.276 10.490 -0.0876 -0.9824 0.1629 +71342TIP3 H125633 9.182 9.316 10.508 -0.9424 0.9261 0.3221 +71342TIP3 H225634 9.072 9.310 10.404 -0.2251 -2.4095 -0.3862 +71343TIP3 OH225635 7.518 2.221 16.140 -0.4301 0.1781 0.2211 +71343TIP3 H125636 7.573 2.145 16.121 0.5212 1.1009 -0.9015 +71343TIP3 H225637 7.518 2.272 16.058 -3.7213 -0.2095 -0.1845 +71344TIP3 OH225638 8.361 2.560 12.911 1.1939 -0.1471 0.1602 +71344TIP3 H125639 8.418 2.545 12.836 -0.4012 -1.6206 -0.8329 +71344TIP3 H225640 8.302 2.484 12.912 0.1153 0.6496 1.9269 +71345TIP3 OH225641 3.448 9.413 8.151 -0.5901 0.1344 -0.5497 +71345TIP3 H125642 3.372 9.461 8.120 -1.3692 -0.7041 0.0136 +71345TIP3 H225643 3.417 9.323 8.163 0.6202 -0.3457 -0.8176 +71346TIP3 OH225644 0.652 10.418 8.318 0.2709 -0.1149 -0.1515 +71346TIP3 H125645 0.693 10.504 8.325 0.9862 -0.5340 1.1984 +71346TIP3 H225646 0.683 10.370 8.395 -2.4617 -0.5892 0.7797 +71347TIP3 OH225647 2.389 2.658 9.784 -0.3748 0.4165 -1.0668 +71347TIP3 H125648 2.424 2.572 9.809 -0.7434 0.2871 -0.9877 +71347TIP3 H225649 2.441 2.721 9.835 1.1657 0.3664 -2.5168 +71348TIP3 OH225650 8.789 2.695 11.542 -0.3716 0.1222 -0.3141 +71348TIP3 H125651 8.784 2.659 11.630 -0.3819 -0.3313 -0.4958 +71348TIP3 H225652 8.753 2.626 11.486 0.6204 -0.0386 -0.7821 +71349TIP3 OH225653 8.803 4.447 12.900 -0.2248 -0.1025 -0.5075 +71349TIP3 H125654 8.799 4.411 12.989 2.9238 0.4128 -0.0510 +71349TIP3 H225655 8.877 4.507 12.902 -0.4624 0.4180 -3.3451 +71350TIP3 OH225656 7.045 0.424 9.067 -0.1922 0.4015 0.2282 +71350TIP3 H125657 7.123 0.470 9.099 0.6247 0.4069 -1.6028 +71350TIP3 H225658 6.976 0.490 9.066 0.1461 0.7645 0.5592 +71351TIP3 OH225659 5.000 6.619 14.429 0.2549 0.1323 -0.5354 +71351TIP3 H125660 4.931 6.679 14.460 0.9538 0.6634 0.0310 +71351TIP3 H225661 4.968 6.532 14.453 -0.6811 0.2731 -1.1837 +71352TIP3 OH225662 9.690 3.405 9.367 -0.7152 -0.4044 0.6432 +71352TIP3 H125663 9.751 3.385 9.295 -0.9170 -2.2366 0.9240 +71352TIP3 H225664 9.618 3.452 9.324 0.1758 0.4699 0.0499 +71353TIP3 OH225665 8.207 9.285 14.584 -0.1349 0.1830 -0.4030 +71353TIP3 H125666 8.249 9.300 14.669 0.8768 -0.0697 -0.8434 +71353TIP3 H225667 8.246 9.204 14.552 0.0961 0.7029 -1.4756 +71354TIP3 OH225668 2.514 4.759 11.033 -0.5155 -0.5240 0.3006 +71354TIP3 H125669 2.479 4.848 11.032 0.4745 -0.0967 1.1921 +71354TIP3 H225670 2.443 4.704 11.000 -1.2231 0.5642 -0.0290 +71355TIP3 OH225671 8.839 3.201 7.994 0.7465 0.1241 -0.3669 +71355TIP3 H125672 8.843 3.257 7.916 1.1593 -0.2643 -0.6255 +71355TIP3 H225673 8.867 3.115 7.963 -1.6705 -0.7160 -0.4065 +71356TIP3 OH225674 0.552 1.342 9.419 -0.1632 0.0893 -0.5459 +71356TIP3 H125675 0.536 1.436 9.428 -1.0532 -0.2092 1.8008 +71356TIP3 H225676 0.618 1.322 9.486 -1.9456 -1.3100 0.9377 +71357TIP3 OH225677 6.413 7.732 13.098 0.2331 -0.6717 0.1412 +71357TIP3 H125678 6.416 7.646 13.140 -0.7754 0.5352 2.8918 +71357TIP3 H225679 6.503 7.764 13.106 0.5204 -1.2729 -0.5288 +71358TIP3 OH225680 7.930 2.615 15.886 -0.1727 -0.2038 -0.2941 +71358TIP3 H125681 7.838 2.635 15.905 -0.1861 -0.5191 -0.0231 +71358TIP3 H225682 7.930 2.521 15.868 0.4633 -0.7146 2.0403 +71359TIP3 OH225683 0.615 8.055 13.394 0.3493 0.3027 -0.0297 +71359TIP3 H125684 0.693 8.075 13.446 1.1149 0.5375 -1.2366 +71359TIP3 H225685 0.549 8.030 13.459 1.5792 -0.4369 0.9718 +71360TIP3 OH225686 10.216 7.015 9.357 0.8842 0.0033 -0.0289 +71360TIP3 H125687 10.132 7.060 9.364 -1.3695 -3.4792 -1.7583 +71360TIP3 H225688 10.206 6.937 9.411 2.4494 -1.1734 -1.3426 +71361TIP3 OH225689 10.111 7.636 14.297 0.1374 -0.3378 0.1187 +71361TIP3 H125690 10.175 7.688 14.345 -0.0187 1.2589 -1.3011 +71361TIP3 H225691 10.027 7.679 14.315 0.0374 0.0941 -1.2793 +71362TIP3 OH225692 7.477 1.643 10.678 0.1867 -0.0787 0.0151 +71362TIP3 H125693 7.430 1.726 10.681 -0.4834 -0.2104 -3.3631 +71362TIP3 H225694 7.561 1.664 10.639 0.4474 -0.8371 0.1486 +71363TIP3 OH225695 5.564 10.156 8.737 -0.1263 0.0145 -0.4497 +71363TIP3 H125696 5.552 10.070 8.696 0.0892 -0.1507 -0.1734 +71363TIP3 H225697 5.542 10.141 8.829 -2.1782 0.7410 -0.7756 +71364TIP3 OH225698 10.374 9.717 1.215 0.1159 0.1144 0.0973 +71364TIP3 H125699 10.381 9.650 1.283 0.2962 -0.1634 -0.1945 +71364TIP3 H225700 10.297 9.693 1.165 1.1842 -0.9191 -1.1221 +71365TIP3 OH225701 6.666 9.764 9.864 0.0202 -0.5450 0.1707 +71365TIP3 H125702 6.609 9.691 9.888 0.1763 -0.2057 1.6628 +71365TIP3 H225703 6.617 9.842 9.890 1.4168 -0.2642 2.2088 +71366TIP3 OH225704 0.650 0.634 8.938 0.1454 -0.2175 -0.1272 +71366TIP3 H125705 0.578 0.625 9.001 0.2164 -1.1389 -0.1712 +71366TIP3 H225706 0.678 0.545 8.920 1.5007 0.1309 0.1028 +71367TIP3 OH225707 0.495 2.689 8.583 0.7211 0.2016 -0.3782 +71367TIP3 H125708 0.580 2.721 8.555 -0.3362 2.4153 -1.2859 +71367TIP3 H225709 0.451 2.765 8.622 -1.0357 -0.7149 -0.4302 +71368TIP3 OH225710 4.325 0.233 13.018 0.0096 0.1805 0.2614 +71368TIP3 H125711 4.412 0.254 13.051 -0.3256 1.1682 0.5513 +71368TIP3 H225712 4.283 0.318 13.006 -1.4234 -0.3227 1.4819 +71369TIP3 OH225713 8.398 3.486 9.598 -0.2769 -0.0631 0.3735 +71369TIP3 H125714 8.334 3.557 9.602 -0.0831 0.1250 0.2044 +71369TIP3 H225715 8.418 3.466 9.689 -0.4986 -0.0512 0.4238 +71370TIP3 OH225716 4.678 10.074 8.183 -0.3799 -0.0800 -0.1217 +71370TIP3 H125717 4.686 10.121 8.100 -4.1982 1.7846 0.3837 +71370TIP3 H225718 4.616 10.003 8.164 1.3209 -1.8109 0.4261 +71371TIP3 OH225719 0.736 3.394 10.900 -0.4219 0.1294 0.3298 +71371TIP3 H125720 0.705 3.435 10.980 -0.0539 1.4143 -0.1612 +71371TIP3 H225721 0.783 3.316 10.929 -0.6185 0.3763 1.3304 +71372TIP3 OH225722 10.409 11.181 8.909 0.4603 -0.3870 -0.6475 +71372TIP3 H125723 10.465 11.176 8.832 -0.3361 -0.7414 -1.2228 +71372TIP3 H225724 10.434 11.106 8.962 1.3578 0.1405 -0.3103 +71373TIP3 OH225725 9.388 11.700 8.719 -0.2347 -0.1535 -0.2111 +71373TIP3 H125726 9.420 11.622 8.674 0.7843 -0.3069 0.7380 +71373TIP3 H225727 9.467 11.751 8.740 -0.8876 1.2168 -0.9313 +71374TIP3 OH225728 7.480 6.432 15.024 -0.4653 0.3791 -0.2974 +71374TIP3 H125729 7.487 6.367 14.954 0.6801 0.3075 -0.1376 +71374TIP3 H225730 7.386 6.439 15.042 -0.5887 -1.4739 -0.0796 +71375TIP3 OH225731 6.417 8.975 14.142 -0.5017 -0.3209 -0.0814 +71375TIP3 H125732 6.502 8.989 14.183 -0.0317 -1.9400 -0.4706 +71375TIP3 H225733 6.412 9.041 14.073 -0.0800 0.5277 0.6699 +71376TIP3 OH225734 0.237 1.313 12.867 0.6038 0.3531 0.3128 +71376TIP3 H125735 0.186 1.336 12.790 0.2447 -0.6722 0.2365 +71376TIP3 H225736 0.297 1.244 12.837 0.4431 -0.0743 0.9502 +71377TIP3 OH225737 9.314 8.174 11.416 0.0843 -0.2851 0.0446 +71377TIP3 H125738 9.301 8.268 11.406 0.3649 -0.3405 -1.0235 +71377TIP3 H225739 9.306 8.140 11.327 -3.2575 -1.7053 0.7279 +71378TIP3 OH225740 10.983 10.222 12.135 -0.0827 0.4259 -0.5592 +71378TIP3 H125741 10.954 10.252 12.222 0.7980 -0.5180 0.0812 +71378TIP3 H225742 11.044 10.291 12.106 1.0216 -0.1169 0.3876 +71379TIP3 OH225743 6.858 5.312 9.465 -0.2078 -0.5184 0.3475 +71379TIP3 H125744 6.848 5.407 9.462 -0.9521 -0.3886 3.5057 +71379TIP3 H225745 6.808 5.281 9.389 -3.4223 1.4922 1.4316 +71380TIP3 OH225746 4.959 11.099 8.378 -0.1919 0.2650 0.0021 +71380TIP3 H125747 4.918 11.172 8.332 0.2675 1.9605 2.1640 +71380TIP3 H225748 5.041 11.084 8.330 -0.8299 0.3560 -1.1548 +71381TIP3 OH225749 8.423 8.258 11.011 -0.5479 0.4719 -0.0156 +71381TIP3 H125750 8.405 8.243 10.919 1.6494 1.0739 -0.5912 +71381TIP3 H225751 8.338 8.248 11.054 -1.2103 -2.2671 -1.7551 +71382TIP3 OH225752 11.407 8.241 13.670 -0.0122 0.3850 -0.1641 +71382TIP3 H125753 11.373 8.151 13.676 -0.8828 0.7786 1.2744 +71382TIP3 H225754 11.486 8.233 13.617 0.2689 -1.3259 0.4530 +71383TIP3 OH225755 0.561 9.313 9.687 0.0375 0.0785 -0.4171 +71383TIP3 H125756 0.510 9.259 9.747 -0.5085 -0.7810 -1.6163 +71383TIP3 H225757 0.534 9.285 9.599 2.2187 -0.0995 -1.1048 +71384TIP3 OH225758 9.868 0.569 10.545 0.5213 0.2417 -0.4838 +71384TIP3 H125759 9.861 0.483 10.503 -0.3433 0.3965 -0.6809 +71384TIP3 H225760 9.944 0.610 10.504 1.2016 -0.5969 -0.0727 +71385TIP3 OH225761 10.440 7.258 11.528 -0.2798 0.4570 0.0235 +71385TIP3 H125762 10.467 7.196 11.461 1.0810 -1.1865 1.9604 +71385TIP3 H225763 10.506 7.327 11.525 -0.4687 0.6167 -0.5904 +71386TIP3 OH225764 0.092 5.542 10.278 0.3855 0.0915 0.7305 +71386TIP3 H125765 0.096 5.538 10.374 0.2595 -0.7795 0.7104 +71386TIP3 H225766 0.070 5.633 10.259 1.7100 0.5907 1.4707 +71387TIP3 OH225767 4.078 2.212 12.862 -0.0306 1.0069 -0.2163 +71387TIP3 H125768 4.165 2.175 12.846 0.1379 1.2771 0.0609 +71387TIP3 H225769 4.032 2.203 12.779 -1.3146 -3.2841 0.6788 +71388TIP3 OH225770 7.952 0.480 8.826 -0.0657 0.0118 -0.0192 +71388TIP3 H125771 7.954 0.544 8.897 -2.9345 -0.3550 0.5270 +71388TIP3 H225772 7.993 0.524 8.752 -1.4650 2.3472 0.4877 +71389TIP3 OH225773 0.187 5.605 11.629 0.1914 0.1643 0.3029 +71389TIP3 H125774 0.218 5.534 11.573 -1.3042 -0.6374 0.4413 +71389TIP3 H225775 0.106 5.635 11.588 0.8350 1.9141 0.1782 +71390TIP3 OH225776 7.711 2.087 8.145 -0.2460 -0.4413 0.1047 +71390TIP3 H125777 7.778 2.035 8.190 -0.6336 0.0190 1.2452 +71390TIP3 H225778 7.722 2.064 8.053 0.4036 -1.6144 0.4421 +71391TIP3 OH225779 9.610 1.905 14.081 0.4305 -0.0714 -0.1835 +71391TIP3 H125780 9.663 1.941 14.010 0.4778 -1.2601 -0.7838 +71391TIP3 H225781 9.578 1.821 14.047 0.2617 -0.5634 1.1077 +71392TIP3 OH225782 4.694 7.627 9.115 0.6569 0.2356 0.1413 +71392TIP3 H125783 4.642 7.552 9.144 0.8195 0.1933 0.3194 +71392TIP3 H225784 4.754 7.645 9.187 0.4089 0.7329 0.2250 +71393TIP3 OH225785 4.508 6.537 9.823 -0.5429 0.1625 -0.0588 +71393TIP3 H125786 4.529 6.548 9.730 -2.5826 1.2926 -0.4450 +71393TIP3 H225787 4.582 6.488 9.858 -0.2261 -1.3275 -2.5114 +71394TIP3 OH225788 5.675 4.120 12.991 0.0601 0.3063 -0.4022 +71394TIP3 H125789 5.695 4.059 12.920 -0.9385 -0.7561 0.1975 +71394TIP3 H225790 5.603 4.173 12.957 0.4520 0.6892 -0.6528 +71395TIP3 OH225791 9.460 11.522 14.195 -0.1302 0.1434 -0.1629 +71395TIP3 H125792 9.472 11.557 14.106 -1.9227 -0.4898 -0.6957 +71395TIP3 H225793 9.406 11.588 14.238 -0.7932 -0.4053 -0.1404 +71396TIP3 OH225794 11.036 2.099 13.036 -0.3389 0.1701 -0.0763 +71396TIP3 H125795 10.998 2.150 13.107 -0.3110 -1.0910 0.8829 +71396TIP3 H225796 11.129 2.096 13.056 -0.2835 0.0993 -0.3510 +71397TIP3 OH225797 3.230 6.767 13.799 -0.6490 0.1853 0.2644 +71397TIP3 H125798 3.293 6.723 13.856 -1.9255 -2.0249 0.1074 +71397TIP3 H225799 3.263 6.751 13.710 -0.8870 -0.1133 0.2263 +71398TIP3 OH225800 10.206 10.813 11.764 0.0532 -0.1510 -0.3038 +71398TIP3 H125801 10.221 10.751 11.693 -0.4493 -1.2790 0.5405 +71398TIP3 H225802 10.148 10.767 11.824 1.3118 0.3432 1.3696 +71399TIP3 OH225803 10.232 11.577 9.941 -0.3940 0.3141 0.4181 +71399TIP3 H125804 10.325 11.580 9.966 -0.3219 -2.3042 0.7655 +71399TIP3 H225805 10.189 11.535 10.015 -1.9435 1.6570 0.3368 +71400TIP3 OH225806 3.879 9.072 14.202 0.3018 -0.0004 -0.4210 +71400TIP3 H125807 3.789 9.067 14.172 0.3477 -0.7674 -0.4453 +71400TIP3 H225808 3.902 8.982 14.226 0.2355 0.5546 2.0336 +71401TIP3 OH225809 1.269 0.425 9.222 0.0904 -0.1200 0.5012 +71401TIP3 H125810 1.347 0.474 9.250 0.2275 -0.0729 0.0481 +71401TIP3 H225811 1.289 0.398 9.133 -0.9731 1.0779 -0.1301 +71402TIP3 OH225812 4.884 5.943 8.824 -0.5955 -0.0871 0.3369 +71402TIP3 H125813 4.957 5.898 8.784 -0.1876 -0.0984 1.0658 +71402TIP3 H225814 4.864 5.892 8.903 -2.1305 -0.7390 -0.4277 +71403TIP3 OH225815 3.966 3.627 10.833 0.4830 -0.6360 0.3635 +71403TIP3 H125816 3.875 3.641 10.856 0.5512 1.4576 -0.3723 +71403TIP3 H225817 4.016 3.680 10.895 1.0926 -0.5785 -0.1539 +71404TIP3 OH225818 0.232 1.946 8.599 0.4946 0.4449 0.2496 +71404TIP3 H125819 0.310 1.897 8.627 -0.6188 -0.5631 1.7533 +71404TIP3 H225820 0.261 2.037 8.599 1.9094 0.0228 -0.0622 +71405TIP3 OH225821 10.824 7.924 9.111 -0.0930 -0.0770 -0.2115 +71405TIP3 H125822 10.746 7.947 9.161 0.9808 1.1612 0.9814 +71405TIP3 H225823 10.884 7.888 9.175 2.1227 3.4977 -0.0107 +71406TIP3 OH225824 8.340 8.128 7.633 0.2604 -0.5448 0.3130 +71406TIP3 H125825 8.294 8.211 7.621 -0.2735 -0.7874 0.6536 +71406TIP3 H225826 8.385 8.138 7.717 1.8812 0.1641 -0.5749 +71407TIP3 OH225827 10.217 3.037 13.902 -0.0012 0.2887 -0.3398 +71407TIP3 H125828 10.186 3.118 13.942 -0.2472 0.1994 -0.3431 +71407TIP3 H225829 10.178 2.968 13.955 -0.2689 0.1699 -0.6864 +71408TIP3 OH225830 6.488 4.770 14.812 0.1521 0.2381 0.2605 +71408TIP3 H125831 6.459 4.682 14.832 -2.5193 1.4861 2.5105 +71408TIP3 H225832 6.506 4.769 14.718 -0.8153 -2.3859 0.0296 +71409TIP3 OH225833 1.699 5.313 11.674 0.0398 -0.4343 -0.5561 +71409TIP3 H125834 1.604 5.311 11.664 -0.2626 0.1927 1.5733 +71409TIP3 H225835 1.723 5.221 11.688 -0.6022 -0.3699 1.1913 +71410TIP3 OH225836 3.628 2.129 14.072 0.2859 -0.2821 0.7758 +71410TIP3 H125837 3.606 2.037 14.058 -1.1965 0.1434 0.2011 +71410TIP3 H225838 3.711 2.141 14.025 -0.5335 -0.8428 -0.8721 +71411TIP3 OH225839 9.588 8.633 12.819 0.5050 0.3223 -0.0611 +71411TIP3 H125840 9.673 8.625 12.862 1.3230 0.4373 -1.5898 +71411TIP3 H225841 9.548 8.710 12.860 0.1140 -1.0304 2.2652 +71412TIP3 OH225842 10.634 10.506 8.727 -0.4585 0.5204 0.5150 +71412TIP3 H125843 10.683 10.529 8.806 -0.5354 -1.4526 1.1815 +71412TIP3 H225844 10.566 10.447 8.757 -0.7979 0.1134 -0.9704 +71413TIP3 OH225845 9.001 6.121 10.844 -0.3241 0.5273 0.2647 +71413TIP3 H125846 9.059 6.197 10.850 -1.7220 1.5305 2.7133 +71413TIP3 H225847 8.968 6.109 10.933 -0.7260 -2.5558 -0.1876 +71414TIP3 OH225848 4.793 11.341 10.080 -0.2365 -0.3249 -0.3910 +71414TIP3 H125849 4.830 11.254 10.066 -0.9729 -0.9047 1.0645 +71414TIP3 H225850 4.848 11.380 10.148 -1.5405 -0.7561 0.9617 +71415TIP3 OH225851 9.264 11.450 10.671 -0.8359 0.6538 -0.5586 +71415TIP3 H125852 9.175 11.425 10.692 -1.0217 0.3886 -1.5758 +71415TIP3 H225853 9.263 11.546 10.667 -1.5216 0.6133 -2.2875 +71416TIP3 OH225854 4.853 4.146 6.103 0.1788 -0.0913 -0.2589 +71416TIP3 H125855 4.928 4.188 6.144 0.3293 0.1602 -0.7733 +71416TIP3 H225856 4.791 4.133 6.174 0.4220 0.3545 0.0451 +71417TIP3 OH225857 9.637 8.100 10.235 0.9862 -0.0427 0.1940 +71417TIP3 H125858 9.553 8.083 10.279 -0.4659 0.5521 -2.1251 +71417TIP3 H225859 9.675 8.174 10.282 -0.5328 0.6196 0.4401 +71418TIP3 OH225860 10.740 3.798 11.302 -0.3130 0.0966 0.6776 +71418TIP3 H125861 10.648 3.822 11.295 -0.2352 0.2607 0.2341 +71418TIP3 H225862 10.758 3.801 11.396 -1.4076 -2.3787 1.0366 +71419TIP3 OH225863 4.990 8.895 12.786 0.2563 -0.0176 -0.3065 +71419TIP3 H125864 5.002 8.804 12.813 2.5822 -0.2815 -1.8902 +71419TIP3 H225865 4.930 8.891 12.712 -2.0236 0.1431 1.4377 +71420TIP3 OH225866 10.043 10.404 10.880 0.3185 0.2829 -0.3609 +71420TIP3 H125867 10.087 10.366 10.956 1.3889 -1.2003 -1.6764 +71420TIP3 H225868 9.971 10.455 10.918 -0.3832 -1.9441 1.5794 +71421TIP3 OH225869 0.189 0.315 9.661 0.2354 -0.4432 0.0377 +71421TIP3 H125870 0.163 0.280 9.576 -3.4770 -3.9052 2.2417 +71421TIP3 H225871 0.123 0.382 9.680 1.2142 0.5133 0.1657 +71422TIP3 OH225872 2.628 0.483 7.832 0.3865 -0.0341 -0.0843 +71422TIP3 H125873 2.687 0.475 7.908 1.5794 -1.7523 -1.1099 +71422TIP3 H225874 2.670 0.430 7.764 -0.4237 1.7859 -2.1159 +71423TIP3 OH225875 8.020 2.476 9.735 -0.3045 -0.1410 -0.7097 +71423TIP3 H125876 8.012 2.571 9.741 -0.3484 -0.2283 1.3061 +71423TIP3 H225877 8.108 2.461 9.701 -0.0345 0.6265 -0.3715 +71424TIP3 OH225878 10.009 5.772 15.684 0.2005 -0.2540 -0.1268 +71424TIP3 H125879 10.059 5.694 15.707 0.5170 -0.2945 -0.9287 +71424TIP3 H225880 10.065 5.845 15.711 0.2462 -0.2986 -0.0996 +71425TIP3 OH225881 8.688 7.870 15.592 -0.0810 -0.3657 -0.1612 +71425TIP3 H125882 8.600 7.830 15.596 -0.2029 -0.0397 0.8947 +71425TIP3 H225883 8.718 7.854 15.503 -1.3390 -0.2280 -0.6299 +71426TIP3 OH225884 6.865 8.488 15.027 -0.3615 0.5362 0.5361 +71426TIP3 H125885 6.856 8.579 14.999 -1.1688 0.3747 0.2518 +71426TIP3 H225886 6.959 8.477 15.041 -0.0633 0.9745 -0.9168 +71427TIP3 OH225887 1.176 0.979 12.283 -0.1882 -0.3105 0.9542 +71427TIP3 H125888 1.227 0.904 12.251 -0.4066 -0.5063 1.0632 +71427TIP3 H225889 1.210 1.053 12.233 -1.0592 -0.7283 -0.3359 +71428TIP3 OH225890 10.913 2.181 15.603 -0.2803 -0.5137 0.4045 +71428TIP3 H125891 10.951 2.149 15.521 -2.3257 -0.9149 -0.4415 +71428TIP3 H225892 10.975 2.248 15.633 0.7230 -0.6288 -1.2482 +71429TIP3 OH225893 8.443 5.047 12.813 -0.3184 0.0059 0.2468 +71429TIP3 H125894 8.503 4.973 12.804 -0.0626 -0.1955 2.8896 +71429TIP3 H225895 8.356 5.009 12.803 -0.1316 -0.4048 0.1754 +71430TIP3 OH225896 9.989 2.648 10.649 -0.2715 0.1249 0.2859 +71430TIP3 H125897 9.894 2.649 10.663 -0.2047 -0.8462 0.9022 +71430TIP3 H225898 10.018 2.737 10.669 -0.7900 -0.0865 2.0985 +71431TIP3 OH225899 6.716 8.452 13.519 0.3876 -0.1960 -0.2257 +71431TIP3 H125900 6.716 8.501 13.601 -0.6152 -0.4897 -0.0329 +71431TIP3 H225901 6.808 8.431 13.503 0.8150 1.4262 -0.1277 +71432TIP3 OH225902 9.860 0.953 12.543 -0.3003 -0.3781 0.0841 +71432TIP3 H125903 9.954 0.947 12.530 -0.3844 -1.2374 -0.1710 +71432TIP3 H225904 9.823 0.949 12.454 -0.5751 0.0589 0.1732 +71433TIP3 OH225905 2.088 7.542 9.892 0.2134 -0.5500 0.0896 +71433TIP3 H125906 2.014 7.547 9.952 -1.1941 0.2654 -1.6268 +71433TIP3 H225907 2.162 7.518 9.948 -0.4019 2.7360 2.6632 +71434TIP3 OH225908 8.870 0.131 14.958 0.5689 0.1847 0.2139 +71434TIP3 H125909 8.873 0.056 15.017 1.6413 0.5338 0.6210 +71434TIP3 H225910 8.944 0.120 14.899 -1.9364 -1.5954 -2.9677 +71435TIP3 OH225911 10.649 3.604 13.468 -0.2015 -0.0025 0.5282 +71435TIP3 H125912 10.714 3.564 13.411 0.3311 0.5618 0.7323 +71435TIP3 H225913 10.696 3.621 13.550 -0.8647 -0.4958 1.0274 +71436TIP3 OH225914 6.131 10.975 13.253 0.7018 -0.2314 -0.7093 +71436TIP3 H125915 6.198 10.913 13.223 -0.0869 -0.3038 -2.4554 +71436TIP3 H225916 6.154 11.058 13.209 1.2174 0.5089 0.8842 +71437TIP3 OH225917 5.601 8.582 11.935 0.3616 0.0806 -0.4670 +71437TIP3 H125918 5.516 8.586 11.980 1.4018 -0.7879 1.7389 +71437TIP3 H225919 5.657 8.531 11.995 2.6486 1.2701 -1.4807 +71438TIP3 OH225920 10.201 4.103 12.720 0.3727 0.0708 -0.5470 +71438TIP3 H125921 10.156 4.055 12.790 1.0452 1.8013 1.1734 +71438TIP3 H225922 10.130 4.150 12.674 -0.0534 -0.9181 -0.9192 +71439TIP3 OH225923 6.650 3.249 15.106 -0.6186 0.2636 -0.4517 +71439TIP3 H125924 6.729 3.293 15.138 -0.5721 0.5784 -0.9824 +71439TIP3 H225925 6.675 3.217 15.019 -0.9474 0.0009 -0.4483 +71440TIP3 OH225926 5.557 10.402 9.267 0.0233 -0.5494 0.0748 +71440TIP3 H125927 5.545 10.331 9.204 0.3321 0.1392 -0.7697 +71440TIP3 H225928 5.524 10.480 9.223 2.5119 0.4114 -0.2637 +71441TIP3 OH225929 8.960 8.603 12.874 -0.5054 0.8907 -0.2226 +71441TIP3 H125930 9.042 8.649 12.858 -0.5592 0.7531 -0.9136 +71441TIP3 H225931 8.957 8.535 12.807 0.2572 -1.0779 1.6233 +71442TIP3 OH225932 5.821 10.678 11.646 -0.4633 0.3675 0.4448 +71442TIP3 H125933 5.914 10.691 11.631 -0.4483 -1.3925 -1.3601 +71442TIP3 H225934 5.813 10.665 11.741 0.9938 1.1858 0.7113 +71443TIP3 OH225935 0.403 0.622 12.637 -0.4967 -0.6488 -0.2082 +71443TIP3 H125936 0.489 0.664 12.632 0.4637 -2.2021 1.7000 +71443TIP3 H225937 0.341 0.690 12.612 1.2306 0.7042 -1.0470 +71444TIP3 OH225938 4.619 7.733 9.607 0.3023 -0.3592 -0.1092 +71444TIP3 H125939 4.595 7.801 9.545 -1.4681 -0.3716 0.5129 +71444TIP3 H225940 4.537 7.711 9.652 1.5505 -0.1881 2.4019 +71445TIP3 OH225941 1.215 1.938 15.007 -0.4154 -0.1597 0.1793 +71445TIP3 H125942 1.250 1.875 14.943 -0.1077 0.3157 -0.1234 +71445TIP3 H225943 1.169 2.003 14.954 0.3991 0.5995 0.3718 +71446TIP3 OH225944 6.915 1.671 9.637 0.4154 0.3877 0.3124 +71446TIP3 H125945 6.921 1.686 9.543 1.4133 0.4599 0.3744 +71446TIP3 H225946 6.824 1.690 9.659 -0.1189 -0.7416 -0.8231 +71447TIP3 OH225947 5.643 6.667 12.212 -0.2896 -0.0128 -0.2655 +71447TIP3 H125948 5.591 6.629 12.283 -1.1681 -0.7075 -1.2455 +71447TIP3 H225949 5.607 6.755 12.200 -0.4164 -0.0446 -0.1242 +71448TIP3 OH225950 7.259 4.562 8.621 -0.1618 0.1755 0.1695 +71448TIP3 H125951 7.240 4.528 8.534 1.7572 -0.3048 -0.0999 +71448TIP3 H225952 7.261 4.657 8.610 -0.7661 0.1624 -0.1021 +71449TIP3 OH225953 2.433 0.608 14.824 0.5208 0.1110 -0.0633 +71449TIP3 H125954 2.422 0.703 14.827 2.3988 0.3537 2.3359 +71449TIP3 H225955 2.350 0.573 14.856 -0.0744 0.9169 -0.6787 +71450TIP3 OH225956 7.676 10.444 15.584 0.2744 -0.6007 -0.0097 +71450TIP3 H125957 7.717 10.531 15.586 -0.3603 -0.2389 -1.4522 +71450TIP3 H225958 7.590 10.459 15.543 0.0560 -1.8617 -0.0466 +71451TIP3 OH225959 4.063 0.079 8.136 0.2535 0.5646 0.6311 +71451TIP3 H125960 4.011 0.077 8.055 2.0375 1.5371 -0.6201 +71451TIP3 H225961 4.003 0.112 8.203 -1.1564 0.1410 -0.3926 +71452TIP3 OH225962 4.414 0.062 7.899 -0.3450 -0.0448 0.1653 +71452TIP3 H125963 4.346 0.085 7.835 -0.7545 -1.3773 0.0948 +71452TIP3 H225964 4.435 -0.029 7.880 -1.1459 -0.7807 2.5131 +71453TIP3 OH225965 2.038 1.349 13.779 0.4273 -0.2553 -1.1657 +71453TIP3 H125966 2.115 1.297 13.802 0.2523 -0.1317 -0.2713 +71453TIP3 H225967 2.037 1.421 13.842 -0.8637 -0.7118 -0.6312 +71454TIP3 OH225968 0.802 9.705 13.205 -0.3247 -0.1647 0.5465 +71454TIP3 H125969 0.850 9.672 13.129 0.6565 0.4880 0.8585 +71454TIP3 H225970 0.865 9.761 13.250 -1.4231 0.8002 0.9245 +71455TIP3 OH225971 2.855 1.077 9.299 -0.5015 -0.4091 0.2688 +71455TIP3 H125972 2.893 0.992 9.323 0.4469 -0.1394 -0.1980 +71455TIP3 H225973 2.931 1.129 9.272 -1.0584 0.6428 0.7046 +71456TIP3 OH225974 1.450 1.854 7.852 -0.1333 0.1992 0.3573 +71456TIP3 H125975 1.463 1.845 7.758 -2.9611 0.6756 -0.1680 +71456TIP3 H225976 1.512 1.921 7.879 -1.4010 2.4054 -1.8222 +71457TIP3 OH225977 4.708 4.018 14.263 0.5814 0.2606 0.0207 +71457TIP3 H125978 4.641 4.055 14.206 1.0578 0.8624 -0.1540 +71457TIP3 H225979 4.790 4.029 14.214 0.8382 -0.2720 0.3230 +71458TIP3 OH225980 4.006 6.065 8.852 0.3290 0.3609 -0.6700 +71458TIP3 H125981 4.073 6.105 8.796 0.7904 1.5241 0.6518 +71458TIP3 H225982 4.056 6.019 8.920 -0.2080 -1.6219 -1.5378 +71459TIP3 OH225983 4.115 6.910 10.583 0.6070 0.1290 -0.4363 +71459TIP3 H125984 4.028 6.915 10.544 0.1844 -1.7996 0.1711 +71459TIP3 H225985 4.122 6.990 10.636 -0.0201 1.2354 -1.9580 +71460TIP3 OH225986 10.826 10.763 8.365 0.0411 -0.7313 0.9239 +71460TIP3 H125987 10.890 10.763 8.293 -0.0056 -1.9644 0.8494 +71460TIP3 H225988 10.744 10.737 8.323 -0.3311 0.0332 1.1676 +71461TIP3 OH225989 10.790 9.097 15.179 0.4388 0.2775 0.1602 +71461TIP3 H125990 10.813 9.172 15.125 1.2816 0.0147 0.1397 +71461TIP3 H225991 10.782 9.024 15.118 1.7754 -0.1037 0.4061 +71462TIP3 OH225992 1.914 1.598 11.008 -0.0205 0.3639 0.4195 +71462TIP3 H125993 1.983 1.543 11.045 0.1686 0.5238 0.3050 +71462TIP3 H225994 1.938 1.687 11.034 -0.2855 0.4007 0.5413 +71463TIP3 OH225995 7.651 10.600 14.090 -0.3183 -0.3267 0.0537 +71463TIP3 H125996 7.610 10.637 14.168 1.0655 -0.5085 0.9035 +71463TIP3 H225997 7.741 10.634 14.091 -0.2088 -0.5072 -1.3443 +71464TIP3 OH225998 7.126 8.888 13.779 -0.0498 -0.1610 -0.3612 +71464TIP3 H125999 7.205 8.907 13.830 0.3943 -0.4913 -0.9147 +71464TIP3 H226000 7.088 8.811 13.822 -0.4925 0.4569 0.3706 +71465TIP3 OH226001 5.289 2.093 10.388 0.0964 -0.2472 0.5913 +71465TIP3 H126002 5.384 2.097 10.377 0.3232 0.6429 2.5197 +71465TIP3 H226003 5.255 2.109 10.300 1.7207 -0.0270 -0.0415 +71466TIP3 OH226004 0.864 6.258 10.337 -0.5521 -0.0012 0.6477 +71466TIP3 H126005 0.863 6.353 10.348 -1.0868 -0.0849 1.4113 +71466TIP3 H226006 0.885 6.223 10.424 -0.5208 -0.5846 0.4146 +71467TIP3 OH226007 7.796 9.249 10.514 -0.5248 0.3274 0.5366 +71467TIP3 H126008 7.757 9.255 10.426 0.2262 0.3793 0.2043 +71467TIP3 H226009 7.884 9.216 10.499 -0.5158 -0.0134 1.3137 +71468TIP3 OH226010 6.464 4.531 11.643 0.3062 -0.0976 -0.8404 +71468TIP3 H126011 6.493 4.462 11.583 0.0943 -1.1895 0.2661 +71468TIP3 H226012 6.491 4.613 11.601 2.8874 -0.9381 -0.9748 +71469TIP3 OH226013 11.275 4.146 14.090 -0.1011 -0.0258 0.1194 +71469TIP3 H126014 11.340 4.166 14.023 -0.3013 -0.9273 -0.3742 +71469TIP3 H226015 11.197 4.194 14.062 0.2697 0.8343 0.5606 +71470TIP3 OH226016 9.759 5.037 14.743 0.8528 0.5118 0.2564 +71470TIP3 H126017 9.851 5.056 14.758 1.1183 0.1314 -0.7841 +71470TIP3 H226018 9.742 5.070 14.654 0.2640 -0.3273 0.0450 +71471TIP3 OH226019 9.759 2.470 10.600 0.3556 0.3697 0.0563 +71471TIP3 H126020 9.703 2.404 10.642 2.0344 -0.7788 0.6225 +71471TIP3 H226021 9.724 2.554 10.629 -1.1344 -0.2925 0.2731 +71472TIP3 OH226022 0.006 4.796 14.228 0.2156 -0.3311 0.3378 +71472TIP3 H126023 -0.017 4.835 14.312 2.4460 1.6107 0.1276 +71472TIP3 H226024 0.042 4.710 14.251 0.8000 0.1715 1.3895 +71473TIP3 OH226025 9.122 3.778 14.119 0.2761 -0.4173 -0.3502 +71473TIP3 H126026 9.058 3.720 14.161 1.5502 -2.4544 -1.0711 +71473TIP3 H226027 9.133 3.741 14.031 0.7224 1.3042 -1.0701 +71474TIP3 OH226028 8.075 9.540 9.720 0.1644 -0.1571 -0.4256 +71474TIP3 H126029 8.073 9.470 9.654 -1.2971 -0.1772 -0.4006 +71474TIP3 H226030 8.113 9.615 9.674 0.0101 -0.4363 -1.0264 +71475TIP3 OH226031 9.231 9.965 10.628 -0.4607 -0.1015 -0.6561 +71475TIP3 H126032 9.316 10.000 10.601 -0.6854 0.0232 -1.2162 +71475TIP3 H226033 9.253 9.887 10.679 -0.0180 -0.2833 -1.1085 +71476TIP3 OH226034 5.347 1.807 9.280 0.4120 -0.0667 0.3166 +71476TIP3 H126035 5.265 1.850 9.303 -0.5930 -1.7250 -0.0252 +71476TIP3 H226036 5.385 1.781 9.364 0.7422 0.9261 0.4899 +71477TIP3 OH226037 2.964 9.886 14.805 0.2228 -0.1876 -0.2317 +71477TIP3 H126038 2.931 9.803 14.839 0.1736 -0.4465 -0.9107 +71477TIP3 H226039 2.886 9.932 14.774 0.2907 -0.0287 -0.1715 +71478TIP3 OH226040 4.854 1.921 11.607 -0.1685 0.5795 0.1694 +71478TIP3 H126041 4.829 1.983 11.539 0.1814 1.0896 0.5027 +71478TIP3 H226042 4.811 1.839 11.582 -1.2280 1.1396 0.1203 +71479TIP3 OH226043 10.523 0.459 12.951 -0.3281 -0.1818 0.4792 +71479TIP3 H126044 10.534 0.382 13.006 -1.8390 -1.6475 -1.1183 +71479TIP3 H226045 10.608 0.502 12.950 0.6852 -2.1003 1.0627 +71480TIP3 OH226046 8.664 2.246 12.918 -0.2867 0.0246 -0.1132 +71480TIP3 H126047 8.649 2.176 12.854 1.8941 -1.1688 0.5734 +71480TIP3 H226048 8.751 2.227 12.954 -0.3740 2.1210 1.3679 +71481TIP3 OH226049 5.710 7.677 9.292 0.7207 0.0680 0.1735 +71481TIP3 H126050 5.638 7.720 9.338 1.8689 0.5647 1.6095 +71481TIP3 H226051 5.678 7.663 9.203 -1.5896 -0.8556 1.0636 +71482TIP3 OH226052 11.448 3.909 9.654 0.0914 -0.0662 -0.2449 +71482TIP3 H126053 11.381 3.890 9.720 0.1777 -0.5654 -0.3040 +71482TIP3 H226054 11.411 3.982 9.603 -0.3878 -0.3151 -0.2551 +71483TIP3 OH226055 7.360 6.916 10.588 0.6172 0.1029 0.2202 +71483TIP3 H126056 7.436 6.865 10.558 -0.1283 -0.2866 -1.1025 +71483TIP3 H226057 7.360 6.906 10.683 1.8758 -0.3765 0.1927 +71484TIP3 OH226058 9.819 6.941 11.880 -0.4201 -0.2470 0.3393 +71484TIP3 H126059 9.795 6.970 11.968 -1.1958 0.5439 -0.1114 +71484TIP3 H226060 9.851 7.020 11.837 -0.1519 -0.6006 -0.1219 +71485TIP3 OH226061 9.373 1.483 12.029 0.1355 -0.3512 -0.3847 +71485TIP3 H126062 9.456 1.488 12.076 -0.4806 0.0280 0.7037 +71485TIP3 H226063 9.378 1.401 11.980 0.9164 -0.6255 0.1383 +71486TIP3 OH226064 6.889 7.933 15.395 -0.6147 0.2357 0.1894 +71486TIP3 H126065 6.839 7.860 15.433 -2.0980 0.8202 -0.5667 +71486TIP3 H226066 6.824 8.002 15.382 0.2691 0.8122 -1.4146 +71487TIP3 OH226067 10.361 11.439 15.083 0.0527 0.2291 -0.3207 +71487TIP3 H126068 10.425 11.381 15.040 -1.1560 -0.5853 -1.1037 +71487TIP3 H226069 10.355 11.406 15.172 0.2737 -0.0867 -0.4188 +71488TIP3 OH226070 9.002 2.650 9.113 -0.0011 0.0595 -0.0928 +71488TIP3 H126071 8.969 2.679 9.198 -0.1814 -1.0818 0.2365 +71488TIP3 H226072 9.093 2.625 9.130 0.3685 1.0489 -0.5228 +71489TIP3 OH226073 10.414 9.093 16.420 0.7400 0.1710 -0.7228 +71489TIP3 H126074 10.450 9.040 16.349 1.5065 0.4657 -0.5546 +71489TIP3 H226075 10.483 9.156 16.441 0.5880 -0.0261 0.4074 +71490TIP3 OH226076 8.835 0.115 10.559 -0.0455 -0.0838 0.1575 +71490TIP3 H126077 8.748 0.105 10.520 -0.7089 2.6174 0.7772 +71490TIP3 H226078 8.821 0.105 10.653 0.2217 0.8404 0.3003 +71491TIP3 OH226079 9.728 1.251 7.984 -0.2485 -0.8993 0.1442 +71491TIP3 H126080 9.670 1.182 7.950 0.6235 -1.6182 0.0725 +71491TIP3 H226081 9.778 1.280 7.908 -1.7410 1.0072 -0.1775 +71492TIP3 OH226082 1.846 0.668 15.127 -0.1627 0.4099 -0.3878 +71492TIP3 H126083 1.895 0.626 15.196 -2.0043 -0.0486 0.7123 +71492TIP3 H226084 1.854 0.762 15.145 -1.0682 0.2810 0.8155 +71493TIP3 OH226085 3.907 11.604 15.422 0.2682 -1.0097 -0.3203 +71493TIP3 H126086 3.897 11.681 15.366 -0.1541 1.6641 3.1071 +71493TIP3 H226087 3.999 11.578 15.410 2.1988 3.5143 2.1977 +71494TIP3 OH226088 5.107 10.205 16.205 -0.0927 0.0384 0.4926 +71494TIP3 H126089 5.057 10.209 16.287 -0.3679 1.6719 0.2758 +71494TIP3 H226090 5.192 10.169 16.231 -0.5135 -0.4008 1.3059 +71495TIP3 OH226091 10.076 5.111 13.611 0.2031 0.6746 0.1041 +71495TIP3 H126092 10.075 5.023 13.648 0.0611 1.3278 1.7745 +71495TIP3 H226093 10.109 5.100 13.523 -0.8892 -1.1943 -0.1315 +71496TIP3 OH226094 10.983 11.076 12.058 -0.2940 -0.3695 -0.0443 +71496TIP3 H126095 11.078 11.065 12.058 -0.3182 -1.1558 -2.1558 +71496TIP3 H226096 10.966 11.134 11.983 -1.5550 -1.1639 -0.4010 +71497TIP3 OH226097 11.028 6.382 14.742 0.7094 0.0027 0.0666 +71497TIP3 H126098 10.964 6.429 14.689 1.1695 -0.0609 -0.5546 +71497TIP3 H226099 11.050 6.444 14.812 1.4227 0.7963 -0.8262 +71498TIP3 OH226100 7.052 8.165 13.706 0.3624 -0.1822 -0.1263 +71498TIP3 H126101 7.081 8.186 13.617 -0.0988 0.1995 -0.1955 +71498TIP3 H226102 7.035 8.071 13.704 2.6923 -0.6487 0.2472 +71499TIP3 OH226103 7.232 4.549 14.801 0.1136 -0.1439 0.8873 +71499TIP3 H126104 7.269 4.559 14.713 0.6774 -0.2891 1.1014 +71499TIP3 H226105 7.138 4.545 14.788 -0.0022 2.3415 0.4807 +71500TIP3 OH226106 10.349 0.320 11.326 -0.4637 0.5453 -1.0713 +71500TIP3 H126107 10.443 0.325 11.310 -0.6593 2.2916 -1.8475 +71500TIP3 H226108 10.309 0.356 11.246 -1.7494 1.0995 -0.2130 +71501TIP3 OH226109 3.639 4.378 12.571 -1.0542 -0.4513 -0.6321 +71501TIP3 H126110 3.698 4.329 12.513 0.1427 -1.0937 1.0247 +71501TIP3 H226111 3.677 4.465 12.575 -0.0328 -0.9155 0.5797 +71502TIP3 OH226112 2.718 3.998 12.721 0.4936 0.1946 -0.1828 +71502TIP3 H126113 2.624 4.007 12.735 0.3242 -2.8226 1.4712 +71502TIP3 H226114 2.757 4.071 12.768 -0.9606 0.4640 0.6548 +71503TIP3 OH226115 8.152 0.195 15.222 0.3581 0.0740 -0.3561 +71503TIP3 H126116 8.070 0.206 15.173 0.2172 -0.0349 -0.1468 +71503TIP3 H226117 8.214 0.161 15.158 -0.0950 -1.0414 -0.2319 +71504TIP3 OH226118 10.125 0.528 10.394 -0.3305 -0.2660 -0.1790 +71504TIP3 H126119 10.092 0.557 10.309 1.6084 2.7405 -0.0295 +71504TIP3 H226120 10.214 0.563 10.399 -0.2997 -0.5169 2.9978 +71505TIP3 OH226121 4.935 4.648 8.349 -0.0521 0.3749 -0.2799 +71505TIP3 H126122 4.933 4.615 8.439 2.2020 1.2874 0.1780 +71505TIP3 H226123 4.844 4.669 8.329 -0.5286 0.7884 2.0291 +71506TIP3 OH226124 7.883 7.762 9.343 0.6709 -0.1705 0.7565 +71506TIP3 H126125 7.849 7.732 9.259 2.0260 -1.3445 0.5778 +71506TIP3 H226126 7.848 7.700 9.407 1.5275 -0.7121 0.7183 +71507TIP3 OH226127 2.901 10.523 11.249 -0.1836 0.3003 -0.2258 +71507TIP3 H126128 2.839 10.498 11.180 0.1430 1.1420 -0.8315 +71507TIP3 H226129 2.847 10.568 11.314 -0.2268 1.0148 -0.7430 +71508TIP3 OH226130 11.161 4.136 13.103 -0.0198 0.1498 0.2957 +71508TIP3 H126131 11.069 4.126 13.077 0.4882 -1.7368 -0.9349 +71508TIP3 H226132 11.159 4.143 13.198 -1.3983 -0.5663 0.3388 +71509TIP3 OH226133 10.034 4.063 14.632 -0.3343 0.0900 -0.0278 +71509TIP3 H126134 9.949 4.086 14.595 -0.0486 0.4930 -0.4472 +71509TIP3 H226135 10.033 4.099 14.720 -0.6552 -0.0379 0.0228 +71510TIP3 OH226136 4.915 7.902 8.064 -0.5593 -0.2774 0.0332 +71510TIP3 H126137 5.008 7.889 8.043 -0.7700 0.4947 -1.4981 +71510TIP3 H226138 4.873 7.820 8.037 -0.5581 0.0106 -0.8611 +71511TIP3 OH226139 9.544 2.629 13.757 0.2097 -0.3178 -0.3612 +71511TIP3 H126140 9.545 2.536 13.778 -0.9142 -0.4704 -0.9325 +71511TIP3 H226141 9.618 2.641 13.697 1.1454 -0.5836 0.7194 +71512TIP3 OH226142 2.116 1.039 8.308 -0.0396 0.0435 -0.0263 +71512TIP3 H126143 2.147 0.971 8.369 2.6332 1.6374 0.5562 +71512TIP3 H226144 2.195 1.065 8.260 -1.3899 1.3760 -1.6196 +71513TIP3 OH226145 1.364 0.112 14.788 0.2827 -0.3462 0.5637 +71513TIP3 H126146 1.426 0.177 14.822 -0.5213 0.8764 -0.2239 +71513TIP3 H226147 1.406 0.077 14.710 0.3161 -0.0952 0.4698 +71514TIP3 OH226148 8.153 7.969 9.924 0.1072 0.2548 0.1410 +71514TIP3 H126149 8.213 7.986 9.851 0.9430 -1.5757 0.3330 +71514TIP3 H226150 8.149 8.051 9.972 0.9616 0.9629 -0.9515 +71515TIP3 OH226151 2.194 1.542 13.598 -0.5164 0.3493 0.0031 +71515TIP3 H126152 2.118 1.498 13.635 -0.0176 0.3333 1.0579 +71515TIP3 H226153 2.160 1.625 13.564 -0.9817 0.3914 0.5630 +71516TIP3 OH226154 8.346 0.282 11.926 0.0042 -0.4102 0.4432 +71516TIP3 H126155 8.364 0.233 12.006 2.2602 1.0600 0.9228 +71516TIP3 H226156 8.430 0.287 11.881 -1.5448 -3.1493 -3.3214 +71517TIP3 OH226157 7.146 8.952 12.147 -0.2946 -0.2917 0.2069 +71517TIP3 H126158 7.082 8.999 12.199 -0.6859 -0.2320 -0.3216 +71517TIP3 H226159 7.104 8.939 12.062 -0.1967 -1.5943 0.3430 +71518TIP3 OH226160 9.137 10.694 11.901 -0.2515 -0.0150 -0.2354 +71518TIP3 H126161 9.043 10.710 11.906 -0.2030 0.3727 -0.5571 +71518TIP3 H226162 9.152 10.663 11.812 0.0338 0.6615 -0.4262 +71519TIP3 OH226163 2.452 8.344 7.981 -0.2257 0.1194 0.2946 +71519TIP3 H126164 2.397 8.419 7.957 -0.1065 0.2611 0.4635 +71519TIP3 H226165 2.393 8.269 7.978 0.1729 -0.2002 -2.3811 +71520TIP3 OH226166 8.563 5.496 14.855 -0.6701 -0.8510 -0.2564 +71520TIP3 H126167 8.587 5.445 14.932 -0.8521 -3.3252 -1.7421 +71520TIP3 H226168 8.532 5.579 14.890 -0.4951 -1.7798 2.3041 +71521TIP3 OH226169 1.674 0.386 13.806 -0.5858 0.2699 0.8695 +71521TIP3 H126170 1.629 0.449 13.750 -0.3409 -0.6994 -0.4391 +71521TIP3 H226171 1.765 0.386 13.775 -0.4428 -0.2883 1.2627 +71522TIP3 OH226172 11.205 9.993 14.600 -0.6404 -0.4227 -0.6721 +71522TIP3 H126173 11.227 9.941 14.677 0.7572 -0.3552 -1.0046 +71522TIP3 H226174 11.113 10.016 14.613 -0.3530 -0.1337 1.1365 +71523TIP3 OH226175 1.827 6.441 11.053 0.5510 0.1198 0.1666 +71523TIP3 H126176 1.916 6.405 11.046 0.4363 -0.1055 -0.1500 +71523TIP3 H226177 1.798 6.450 10.962 0.3380 0.4211 0.2632 +71524TIP3 OH226178 2.336 6.088 9.376 -0.6020 0.0345 -0.1899 +71524TIP3 H126179 2.304 6.004 9.411 -0.0783 -0.5534 -1.0819 +71524TIP3 H226180 2.264 6.121 9.324 -0.3510 -0.4999 -0.8859 +71525TIP3 OH226181 7.580 3.925 11.534 0.6653 -0.1890 0.3524 +71525TIP3 H126182 7.512 3.927 11.602 0.2509 0.2332 -0.0723 +71525TIP3 H226183 7.607 4.016 11.524 -0.5880 0.0356 -1.3504 +71526TIP3 OH226184 5.863 5.432 10.209 -0.2793 0.0447 -0.0327 +71526TIP3 H126185 5.845 5.422 10.302 4.0767 -0.5309 0.9794 +71526TIP3 H226186 5.902 5.348 10.183 1.9563 1.3933 -1.3445 +71527TIP3 OH226187 7.766 8.345 15.029 0.1779 0.4280 -0.4794 +71527TIP3 H126188 7.670 8.343 15.038 0.2887 -2.0120 0.9706 +71527TIP3 H226189 7.782 8.320 14.938 -0.5598 -0.2091 -0.4440 +71528TIP3 OH226190 11.069 3.213 11.731 -0.0535 -0.1428 0.2373 +71528TIP3 H126191 11.148 3.245 11.773 0.0468 0.5551 -0.4553 +71528TIP3 H226192 11.053 3.127 11.770 0.8865 -0.1678 0.5730 +71529TIP3 OH226193 8.402 9.606 11.384 0.3060 0.5618 0.6582 +71529TIP3 H126194 8.389 9.700 11.383 -1.1042 0.3888 0.6779 +71529TIP3 H226195 8.378 9.579 11.472 -1.8986 -0.1109 -0.0836 +71530TIP3 OH226196 4.596 0.991 12.865 -0.5214 -0.2802 0.1439 +71530TIP3 H126197 4.506 1.016 12.888 -0.1422 -1.2466 3.2422 +71530TIP3 H226198 4.621 0.929 12.934 3.3613 1.8017 0.8872 +71531TIP3 OH226199 3.901 9.650 8.332 -0.1746 -0.8443 -0.1352 +71531TIP3 H126200 3.941 9.623 8.415 1.4009 3.8126 0.8936 +71531TIP3 H226201 3.807 9.649 8.350 0.1434 0.7105 2.0502 +71532TIP3 OH226202 2.155 4.659 12.603 -0.5822 -0.6517 -0.5659 +71532TIP3 H126203 2.106 4.741 12.597 -1.0132 -0.6664 1.6303 +71532TIP3 H226204 2.203 4.666 12.686 1.0713 -1.7488 -1.3825 +71533TIP3 OH226205 0.380 9.715 10.986 0.5331 0.5203 0.0128 +71533TIP3 H126206 0.368 9.741 10.894 0.2063 -0.0674 -0.1108 +71533TIP3 H226207 0.419 9.792 11.027 -1.7736 1.7828 -0.0140 +71534TIP3 OH226208 6.952 3.047 10.196 -0.4312 -0.1654 -0.1201 +71534TIP3 H126209 6.879 3.020 10.251 1.1342 -0.4473 1.9136 +71534TIP3 H226210 7.011 2.971 10.195 1.6545 1.3061 1.5322 +71535TIP3 OH226211 11.164 6.030 7.742 -0.1526 0.2031 0.5021 +71535TIP3 H126212 11.220 5.959 7.709 -1.4830 -1.0983 0.9536 +71535TIP3 H226213 11.139 6.002 7.830 -3.2628 -0.3720 -0.4491 +71536TIP3 OH226214 4.541 8.770 10.151 0.0586 0.1028 -0.5609 +71536TIP3 H126215 4.453 8.745 10.123 0.9701 -1.4869 -2.1698 +71536TIP3 H226216 4.564 8.843 10.093 -0.3634 0.8956 0.2323 +71537TIP3 OH226217 7.003 4.506 8.959 -0.2425 -0.3935 -0.0133 +71537TIP3 H126218 7.011 4.466 9.046 1.4007 0.7946 0.4420 +71537TIP3 H226219 7.004 4.432 8.898 -0.1271 -1.1835 0.9260 +71538TIP3 OH226220 8.582 1.817 13.662 -0.0996 -0.4075 0.2387 +71538TIP3 H126221 8.537 1.777 13.736 1.2981 -1.6759 0.4391 +71538TIP3 H226222 8.517 1.815 13.591 -1.8000 1.7382 1.6245 +71539TIP3 OH226223 5.439 0.466 10.454 0.7093 -0.0099 -0.0119 +71539TIP3 H126224 5.437 0.371 10.440 -2.4768 -0.0045 -0.3586 +71539TIP3 H226225 5.388 0.479 10.535 -2.0807 1.5258 -1.8554 +71540TIP3 OH226226 0.263 5.069 11.720 -0.6787 0.3800 -0.3671 +71540TIP3 H126227 0.181 5.028 11.695 -1.4183 1.4721 0.2069 +71540TIP3 H226228 0.246 5.109 11.805 0.6065 0.1614 0.0247 +71541TIP3 OH226229 6.390 1.260 13.745 -0.1102 -0.6170 0.5089 +71541TIP3 H126230 6.331 1.286 13.674 -0.1507 -3.1384 -0.4645 +71541TIP3 H226231 6.477 1.287 13.716 -0.2098 -1.0642 -0.2040 +71542TIP3 OH226232 8.064 8.078 8.261 0.1837 -0.1645 0.1096 +71542TIP3 H126233 8.138 8.128 8.227 0.4151 2.1791 3.5691 +71542TIP3 H226234 7.988 8.134 8.245 -0.5919 -1.5718 -1.4326 +71543TIP3 OH226235 6.179 9.390 15.673 -0.1133 0.4725 -0.4110 +71543TIP3 H126236 6.271 9.372 15.658 0.0031 -1.7749 2.2544 +71543TIP3 H226237 6.149 9.430 15.591 2.8212 -0.1810 -1.9437 +71544TIP3 OH226238 9.932 7.023 10.349 -0.0650 0.0920 -0.0936 +71544TIP3 H126239 9.990 7.080 10.401 -1.0834 -0.3621 1.6037 +71544TIP3 H226240 9.845 7.040 10.383 -0.8077 -0.1525 -1.7806 +71545TIP3 OH226241 11.609 4.851 7.684 0.1915 0.2170 0.1956 +71545TIP3 H126242 11.615 4.768 7.731 -1.5176 -0.4107 -0.6247 +71545TIP3 H226243 11.518 4.857 7.656 0.3703 2.2042 -0.0968 +71546TIP3 OH226244 3.231 9.502 12.175 -0.0437 0.8028 -0.4896 +71546TIP3 H126245 3.225 9.408 12.189 -0.0769 0.9052 0.1905 +71546TIP3 H226246 3.145 9.527 12.141 0.2170 0.4705 -1.4448 +71547TIP3 OH226247 11.315 11.207 14.814 0.4245 0.5232 -0.2860 +71547TIP3 H126248 11.305 11.225 14.721 1.9528 1.5313 -0.2964 +71547TIP3 H226249 11.350 11.118 14.818 0.3785 0.4879 -0.6727 +71548TIP3 OH226250 6.380 11.080 10.967 0.0239 -0.2240 0.7272 +71548TIP3 H126251 6.473 11.069 10.948 -0.2328 0.3928 -1.0545 +71548TIP3 H226252 6.375 11.164 11.012 0.2167 0.3921 -0.3584 +71549TIP3 OH226253 8.137 1.070 9.837 -0.0861 -0.2473 0.0581 +71549TIP3 H126254 8.094 1.045 9.755 1.6692 -1.2632 -0.6172 +71549TIP3 H226255 8.225 1.032 9.830 0.3453 0.2667 2.1124 +71550TIP3 OH226256 7.758 8.784 8.998 0.0810 0.8457 -0.2286 +71550TIP3 H126257 7.844 8.750 8.975 1.0113 1.8145 1.5597 +71550TIP3 H226258 7.774 8.875 9.024 -1.1266 0.5030 1.9849 +71551TIP3 OH226259 4.548 7.963 12.333 0.1800 -0.2893 -0.5190 +71551TIP3 H126260 4.631 7.915 12.332 0.6269 0.1798 2.7021 +71551TIP3 H226261 4.565 8.040 12.388 -2.0818 0.4296 -0.7100 +71552TIP3 OH226262 9.499 5.752 10.708 0.5621 -0.1686 0.7319 +71552TIP3 H126263 9.473 5.844 10.712 -0.0560 -0.2571 -0.7649 +71552TIP3 H226264 9.584 5.753 10.663 -1.2615 -0.5527 -3.1028 +71553TIP3 OH226265 1.543 5.094 8.222 0.6805 0.3850 1.0868 +71553TIP3 H126266 1.602 5.023 8.194 -1.6594 -1.4784 0.5622 +71553TIP3 H226267 1.572 5.170 8.171 2.4744 -0.4943 0.7044 +71554TIP3 OH226268 10.677 6.616 15.008 0.1725 -0.1979 -0.7129 +71554TIP3 H126269 10.589 6.586 14.984 -0.0056 -0.4287 0.1975 +71554TIP3 H226270 10.675 6.625 15.103 2.0456 -3.2670 -0.2533 +71555TIP3 OH226271 3.743 10.904 8.800 0.3770 -0.2302 0.7199 +71555TIP3 H126272 3.789 10.878 8.880 0.2513 0.3756 0.9933 +71555TIP3 H226273 3.799 10.972 8.762 0.2955 -0.3229 0.4355 +71556TIP3 OH226274 4.473 5.326 12.805 0.5400 0.1705 0.1400 +71556TIP3 H126275 4.535 5.281 12.863 -1.1456 -2.0592 0.3604 +71556TIP3 H226276 4.397 5.344 12.860 -0.5884 -0.8320 -1.0182 +71557TIP3 OH226277 10.234 6.883 7.880 -0.6232 0.1433 -0.1485 +71557TIP3 H126278 10.149 6.924 7.866 0.0167 1.1861 -1.1130 +71557TIP3 H226279 10.261 6.854 7.793 1.0047 1.8816 -0.2950 +71558TIP3 OH226280 9.553 3.590 11.477 0.0121 0.0397 -0.3939 +71558TIP3 H126281 9.539 3.679 11.508 -0.6985 -0.4455 0.7572 +71558TIP3 H226282 9.644 3.590 11.445 0.2993 0.9614 0.3747 +71559TIP3 OH226283 6.878 9.345 14.243 -0.5126 0.4609 -0.1247 +71559TIP3 H126284 6.819 9.315 14.174 -1.8244 1.1577 0.6495 +71559TIP3 H226285 6.820 9.364 14.317 0.8805 -0.4353 1.2325 +71560TIP3 OH226286 11.650 5.259 11.610 -0.4305 0.1425 0.4923 +71560TIP3 H126287 11.600 5.313 11.550 -0.0151 -0.2554 -0.2203 +71560TIP3 H226288 11.728 5.232 11.561 -0.2721 -0.5052 1.0713 +71561TIP3 OH226289 6.182 3.494 14.564 0.0779 0.3390 -0.1056 +71561TIP3 H126290 6.158 3.428 14.500 2.4013 -1.6961 0.9888 +71561TIP3 H226291 6.257 3.539 14.526 1.5571 -0.9722 1.1325 +71562TIP3 OH226292 5.527 10.655 11.039 0.0375 -0.5399 0.4799 +71562TIP3 H126293 5.548 10.575 11.087 1.3863 -0.6501 -0.2506 +71562TIP3 H226294 5.552 10.637 10.949 -0.7521 0.3003 0.0727 +71563TIP3 OH226295 9.226 10.305 10.225 -0.1946 -0.1736 -0.1512 +71563TIP3 H126296 9.181 10.320 10.308 2.4889 1.1048 1.1786 +71563TIP3 H226297 9.209 10.384 10.174 0.5245 0.3126 0.3524 +71564TIP3 OH226298 6.923 7.785 11.516 -0.0487 -0.8054 0.1867 +71564TIP3 H126299 7.003 7.822 11.480 0.5136 -0.9706 1.2209 +71564TIP3 H226300 6.952 7.732 11.590 -1.2162 0.2841 1.4872 +71565TIP3 OH226301 10.683 0.571 11.233 -0.0385 0.4310 -0.0304 +71565TIP3 H126302 10.740 0.541 11.303 -2.9857 1.7004 3.1937 +71565TIP3 H226303 10.631 0.494 11.209 1.1761 -0.0800 -1.1635 +71566TIP3 OH226304 4.301 6.444 15.949 0.1798 0.0624 0.5650 +71566TIP3 H126305 4.320 6.388 15.873 0.4514 0.9254 -0.0147 +71566TIP3 H226306 4.386 6.461 15.989 0.4455 2.1075 -0.7417 +71567TIP3 OH226307 0.495 5.959 11.308 -0.1208 -0.2750 0.4041 +71567TIP3 H126308 0.572 6.013 11.323 0.5971 -1.1359 -0.0851 +71567TIP3 H226309 0.520 5.872 11.341 -0.3013 -0.9440 -1.1536 +71568TIP3 OH226310 10.114 11.084 10.972 -0.2790 -0.1866 -0.7421 +71568TIP3 H126311 10.200 11.125 10.978 -0.3222 -0.1959 0.0473 +71568TIP3 H226312 10.110 11.048 10.883 -0.3750 1.8011 -1.6005 +71569TIP3 OH226313 3.122 9.318 8.164 -0.3483 -0.1126 0.4095 +71569TIP3 H126314 3.153 9.388 8.107 0.5183 -0.4192 0.4921 +71569TIP3 H226315 3.171 9.330 8.246 -0.5856 -0.4951 0.6125 +71570TIP3 OH226316 9.345 3.885 13.356 -0.4441 -0.4596 -0.7009 +71570TIP3 H126317 9.347 3.965 13.409 -4.1888 0.7494 -2.0088 +71570TIP3 H226318 9.296 3.823 13.409 1.4752 -1.5484 -0.1550 +71571TIP3 OH226319 9.472 2.526 9.733 0.1745 -0.2560 -0.2593 +71571TIP3 H126320 9.507 2.603 9.777 0.0003 -1.8455 2.9450 +71571TIP3 H226321 9.377 2.533 9.744 -0.1212 0.5024 -2.6715 +71572TIP3 OH226322 3.796 0.582 10.264 -0.5542 0.0522 0.6938 +71572TIP3 H126323 3.705 0.558 10.282 -0.2947 -3.2712 -1.5007 +71572TIP3 H226324 3.795 0.612 10.173 0.6223 -0.6157 0.4447 +71573TIP3 OH226325 0.630 8.616 12.456 0.3087 0.4639 0.7336 +71573TIP3 H126326 0.654 8.615 12.549 0.1880 -0.8549 0.7753 +71573TIP3 H226327 0.688 8.681 12.416 1.5913 -0.2285 1.4219 +71574TIP3 OH226328 2.694 4.148 14.541 0.6079 -0.0477 0.2972 +71574TIP3 H126329 2.742 4.151 14.624 -1.7695 0.6296 1.7488 +71574TIP3 H226330 2.689 4.054 14.520 3.6189 -0.1052 -0.6775 +71575TIP3 OH226331 6.699 8.941 15.095 -0.0187 -0.6160 0.0794 +71575TIP3 H126332 6.750 8.864 15.122 2.2073 0.4585 -0.8164 +71575TIP3 H226333 6.674 8.983 15.177 0.5487 -1.1753 0.5530 +71576TIP3 OH226334 7.783 9.264 10.789 -0.1282 -0.0730 0.4344 +71576TIP3 H126335 7.766 9.254 10.695 2.2623 0.4348 -0.1037 +71576TIP3 H226336 7.877 9.253 10.798 -0.3166 -0.2160 2.8182 +71577TIP3 OH226337 2.372 8.060 10.062 -0.1571 -0.0631 -0.0199 +71577TIP3 H126338 2.315 8.036 10.136 -0.0540 -2.6789 -0.6976 +71577TIP3 H226339 2.447 8.103 10.103 -0.8387 -0.0183 1.2381 +71578TIP3 OH226340 5.151 2.781 9.843 -0.3429 -0.0275 0.6949 +71578TIP3 H126341 5.183 2.744 9.761 -3.4317 -2.7484 0.4856 +71578TIP3 H226342 5.086 2.846 9.817 -0.7269 -0.3006 0.9418 +71579TIP3 OH226343 10.710 3.069 12.673 -0.0879 -0.2124 -0.3065 +71579TIP3 H126344 10.766 3.139 12.641 0.9733 -0.2426 1.3443 +71579TIP3 H226345 10.768 3.014 12.726 -1.4281 -0.9446 0.4625 +71580TIP3 OH226346 7.362 5.231 10.168 -0.3155 0.0468 0.4175 +71580TIP3 H126347 7.356 5.325 10.189 -1.1212 -0.1921 1.3611 +71580TIP3 H226348 7.390 5.229 10.077 1.2130 1.1825 0.8140 +71581TIP3 OH226349 1.644 7.952 10.595 0.3499 0.1788 -0.0232 +71581TIP3 H126350 1.648 7.858 10.576 -1.6713 -0.2510 1.2533 +71581TIP3 H226351 1.584 7.987 10.530 0.9824 0.5643 -0.4023 +71582TIP3 OH226352 3.134 8.620 14.327 0.3206 0.4447 0.0679 +71582TIP3 H126353 3.106 8.529 14.321 -5.4897 1.8689 -0.4240 +71582TIP3 H226354 3.172 8.639 14.241 -2.9709 -0.5009 -1.7871 +71583TIP3 OH226355 5.887 5.904 13.843 0.1385 0.5210 0.0855 +71583TIP3 H126356 5.931 5.841 13.787 0.8789 0.6983 0.4610 +71583TIP3 H226357 5.956 5.965 13.870 -0.0191 -0.0507 1.8932 +71584TIP3 OH226358 3.393 6.779 8.980 0.2654 -0.6246 0.0261 +71584TIP3 H126359 3.343 6.753 8.903 -0.7272 -0.0962 0.4754 +71584TIP3 H226360 3.332 6.833 9.032 1.8052 1.5276 -0.2454 +71585TIP3 OH226361 7.363 2.372 11.081 -0.2418 -0.0579 0.7865 +71585TIP3 H126362 7.344 2.380 11.174 -1.7726 1.1999 0.4172 +71585TIP3 H226363 7.280 2.394 11.038 0.9193 1.2433 -0.8987 +71586TIP3 OH226364 11.337 2.512 14.527 -0.0544 -0.0941 0.4825 +71586TIP3 H126365 11.246 2.488 14.547 -0.2745 -0.0715 -0.4407 +71586TIP3 H226366 11.330 2.596 14.482 0.5751 0.8434 2.0563 +71587TIP3 OH226367 0.707 0.908 14.254 -0.2395 0.0265 0.3292 +71587TIP3 H126368 0.648 0.975 14.286 0.7571 1.6308 -1.0426 +71587TIP3 H226369 0.788 0.920 14.305 0.5133 1.0073 -1.0377 +71588TIP3 OH226370 5.992 4.058 10.405 0.4297 0.0110 -0.0999 +71588TIP3 H126371 5.997 4.015 10.320 -0.3432 0.1538 -0.2224 +71588TIP3 H226372 5.981 4.151 10.385 -1.3917 -0.1206 0.1150 +71589TIP3 OH226373 3.098 8.413 9.631 -0.1599 -0.3001 -0.9213 +71589TIP3 H126374 3.073 8.472 9.560 -0.6628 -2.1209 -2.3382 +71589TIP3 H226375 3.058 8.329 9.608 0.5075 -1.2126 1.0163 +71590TIP3 OH226376 2.686 2.947 14.380 -0.0074 -0.1490 0.5327 +71590TIP3 H126377 2.612 2.886 14.375 -1.5910 1.6686 0.5861 +71590TIP3 H226378 2.760 2.893 14.404 -1.2196 -2.1356 0.0292 +71591TIP3 OH226379 8.950 0.608 14.636 0.5007 0.5942 -0.3139 +71591TIP3 H126380 8.990 0.524 14.660 -0.3695 -0.0230 -0.9889 +71591TIP3 H226381 9.024 0.668 14.628 1.6137 -1.0013 -3.6457 +71592TIP3 OH226382 3.206 10.677 12.293 -0.0817 0.1166 0.5066 +71592TIP3 H126383 3.245 10.699 12.209 -0.1911 -0.8415 0.1909 +71592TIP3 H226384 3.115 10.706 12.286 0.2221 1.1702 0.7663 +71593TIP3 OH226385 9.550 7.310 11.074 -0.2543 -0.1496 0.4379 +71593TIP3 H126386 9.617 7.378 11.066 -1.1212 0.5883 -0.9514 +71593TIP3 H226387 9.538 7.298 11.168 0.4176 1.1156 0.6963 +71594TIP3 OH226388 9.366 11.683 11.065 -0.0435 0.1711 -0.1331 +71594TIP3 H126389 9.351 11.589 11.061 -1.5847 0.3065 1.3351 +71594TIP3 H226390 9.448 11.697 11.017 0.0616 -1.8677 -0.6007 +71595TIP3 OH226391 7.426 4.419 12.208 0.5317 -0.0334 0.1074 +71595TIP3 H126392 7.346 4.401 12.159 0.2691 1.1005 0.0866 +71595TIP3 H226393 7.405 4.396 12.298 -0.3307 1.5645 0.3603 +71596TIP3 OH226394 8.312 0.353 11.441 0.4430 -0.3315 0.0899 +71596TIP3 H126395 8.307 0.444 11.471 2.8037 0.1571 -0.8387 +71596TIP3 H226396 8.351 0.306 11.514 0.5544 -0.3304 0.0301 +71597TIP3 OH226397 11.353 0.501 8.711 -0.3728 -0.2432 -0.2476 +71597TIP3 H126398 11.370 0.586 8.750 1.3499 -0.5254 -0.3041 +71597TIP3 H226399 11.383 0.438 8.776 -0.9797 -0.7981 -0.4902 +71598TIP3 OH226400 6.271 3.537 11.369 0.4121 -0.2808 0.1826 +71598TIP3 H126401 6.257 3.560 11.277 -0.2518 -1.3792 -0.0079 +71598TIP3 H226402 6.199 3.578 11.416 0.3347 -0.3426 0.1161 +71599TIP3 OH226403 7.198 2.269 14.324 0.1479 -0.8431 -0.0286 +71599TIP3 H126404 7.220 2.345 14.378 0.8252 -1.8877 1.2268 +71599TIP3 H226405 7.260 2.271 14.252 1.3953 -1.2045 1.0020 +71600TIP3 OH226406 0.011 5.464 14.191 0.7490 -0.0885 -0.1559 +71600TIP3 H126407 -0.008 5.372 14.175 2.5138 -0.5407 0.2109 +71600TIP3 H226408 0.035 5.498 14.104 -2.4610 0.7614 -0.8548 +71601TIP3 OH226409 0.538 8.672 14.525 -0.5716 -0.1216 -0.1345 +71601TIP3 H126410 0.620 8.639 14.563 0.5913 1.4593 -1.1653 +71601TIP3 H226411 0.550 8.767 14.520 -2.5010 0.1428 -0.2612 +71602TIP3 OH226412 9.386 7.587 11.381 -1.2668 -0.1477 -0.0096 +71602TIP3 H126413 9.391 7.663 11.322 0.5124 -0.9085 -0.9223 +71602TIP3 H226414 9.292 7.572 11.393 -1.6683 2.2637 0.3145 +71603TIP3 OH226415 10.863 9.835 14.210 0.2246 0.7547 0.0155 +71603TIP3 H126416 10.867 9.810 14.302 0.2579 0.9144 0.0571 +71603TIP3 H226417 10.823 9.922 14.210 0.9544 1.1068 -0.0543 +71604TIP3 OH226418 7.303 9.419 15.160 -0.2759 -0.0023 -0.0854 +71604TIP3 H126419 7.355 9.341 15.139 -0.5621 -0.8134 2.0605 +71604TIP3 H226420 7.215 9.398 15.129 0.2654 0.8483 -2.4972 +71605TIP3 OH226421 6.180 11.647 15.808 -0.2118 -0.0498 -0.1699 +71605TIP3 H126422 6.106 11.605 15.852 0.0814 0.1505 0.5188 +71605TIP3 H226423 6.252 11.586 15.820 0.0598 0.3632 0.2884 +71606TIP3 OH226424 9.784 8.709 14.355 0.2542 0.0000 -0.0859 +71606TIP3 H126425 9.794 8.741 14.266 0.9912 0.0294 0.0016 +71606TIP3 H226426 9.764 8.788 14.407 1.4581 0.2508 0.0306 +71607TIP3 OH226427 7.055 2.490 15.242 0.2507 0.5946 0.2019 +71607TIP3 H126428 7.114 2.564 15.258 -0.2550 1.0738 -0.1020 +71607TIP3 H226429 7.113 2.417 15.221 0.7141 1.3595 -1.3227 +71608TIP3 OH226430 6.330 5.749 12.690 0.1190 0.3011 0.2591 +71608TIP3 H126431 6.330 5.659 12.721 1.1352 0.2340 0.0849 +71608TIP3 H226432 6.407 5.789 12.731 0.4964 0.6837 -0.7830 +71609TIP3 OH226433 9.318 8.161 8.471 -0.3531 -0.3456 -0.2527 +71609TIP3 H126434 9.248 8.188 8.411 -0.6415 0.4592 0.4344 +71609TIP3 H226435 9.278 8.165 8.558 0.9406 1.6330 0.3198 +71610TIP3 OH226436 11.212 0.703 11.449 -0.0341 -0.2527 -0.4858 +71610TIP3 H126437 11.189 0.612 11.431 1.0167 -0.3035 -1.6592 +71610TIP3 H226438 11.146 0.731 11.513 -0.3437 -1.8393 -0.0490 +71611TIP3 OH226439 9.742 5.799 10.645 -0.3240 0.3132 -0.0240 +71611TIP3 H126440 9.799 5.785 10.721 -1.0680 1.3336 0.7501 +71611TIP3 H226441 9.794 5.852 10.585 0.4728 -0.9590 -0.5059 +71612TIP3 OH226442 6.726 11.411 9.555 0.3846 0.1146 0.7437 +71612TIP3 H126443 6.653 11.473 9.563 0.6211 0.2850 1.7165 +71612TIP3 H226444 6.789 11.456 9.499 -0.2578 -0.0427 -0.1238 +71613TIP3 OH226445 0.089 5.933 11.519 0.0036 0.2191 -0.1111 +71613TIP3 H126446 0.036 5.857 11.544 0.1359 0.2059 0.1366 +71613TIP3 H226447 0.026 5.996 11.485 -0.0188 -0.2995 -1.0721 +71614TIP3 OH226448 8.366 0.932 12.433 -0.0436 -0.0199 0.4592 +71614TIP3 H126449 8.271 0.935 12.427 -0.0682 1.1974 1.0993 +71614TIP3 H226450 8.395 0.924 12.342 -0.7374 0.9974 0.1290 +71615TIP3 OH226451 11.075 0.854 11.638 -0.0619 -0.3830 -0.3412 +71615TIP3 H126452 11.117 0.832 11.721 3.5901 -0.3624 -2.0127 +71615TIP3 H226453 11.053 0.947 11.646 0.1994 -0.3902 0.5823 +71616TIP3 OH226454 6.871 6.038 14.924 -0.0027 0.2355 -0.7602 +71616TIP3 H126455 6.896 6.031 15.016 -0.5483 3.7665 -0.1922 +71616TIP3 H226456 6.781 6.004 14.921 -0.5335 1.4317 0.3873 +71617TIP3 OH226457 3.287 0.754 14.762 -0.0055 0.5702 0.4916 +71617TIP3 H126458 3.346 0.678 14.758 -0.0242 0.5277 0.9948 +71617TIP3 H226459 3.318 0.811 14.692 0.7510 0.6304 0.8596 +71618TIP3 OH226460 4.349 5.971 11.118 0.0361 -0.3746 -0.4323 +71618TIP3 H126461 4.401 6.007 11.046 -0.5742 2.1631 0.3136 +71618TIP3 H226462 4.265 6.015 11.112 -0.2729 -0.6373 1.4219 +71619TIP3 OH226463 7.620 0.815 13.219 -0.2540 -0.2179 -0.7902 +71619TIP3 H126464 7.669 0.831 13.138 0.8690 0.1896 -0.0491 +71619TIP3 H226465 7.537 0.777 13.189 0.5730 -1.1109 -2.0750 +71620TIP3 OH226466 8.785 5.757 12.969 -0.2618 0.9367 -0.0629 +71620TIP3 H126467 8.808 5.676 13.013 1.0591 0.4322 -1.5522 +71620TIP3 H226468 8.810 5.826 13.031 -0.2030 0.2358 0.7046 +71621TIP3 OH226469 0.062 2.538 13.770 -0.1903 0.4267 0.2967 +71621TIP3 H126470 0.088 2.452 13.737 -0.4421 0.2951 0.4368 +71621TIP3 H226471 0.033 2.586 13.692 -1.4941 -0.1354 0.4003 +71622TIP3 OH226472 9.180 9.691 10.275 -0.6418 0.9927 0.3076 +71622TIP3 H126473 9.089 9.712 10.298 -0.3915 2.9993 -0.2781 +71622TIP3 H226474 9.227 9.773 10.289 1.0481 0.0468 0.3732 +71623TIP3 OH226475 11.707 4.183 9.585 0.0855 0.8256 0.6301 +71623TIP3 H126476 11.706 4.088 9.572 2.9677 0.5962 1.4159 +71623TIP3 H226477 11.623 4.202 9.627 -0.7508 -1.2870 0.0582 +71624TIP3 OH226478 9.817 4.496 12.455 0.8964 -0.1135 -0.9692 +71624TIP3 H126479 9.822 4.457 12.367 -2.4881 -0.1115 -1.2748 +71624TIP3 H226480 9.821 4.590 12.440 2.0985 -0.1264 -0.8824 +71625TIP3 OH226481 9.708 10.416 13.860 0.4494 -0.1681 0.3222 +71625TIP3 H126482 9.709 10.450 13.771 -2.4167 0.8370 0.5805 +71625TIP3 H226483 9.745 10.328 13.853 -0.4913 -0.4348 -2.0302 +71626TIP3 OH226484 10.660 0.143 8.824 -0.2923 0.7504 0.4712 +71626TIP3 H126485 10.619 0.067 8.865 -0.0786 0.4536 0.1372 +71626TIP3 H226486 10.732 0.107 8.772 -0.2051 1.1762 0.2905 +71627TIP3 OH226487 2.012 8.454 10.441 0.2720 -0.3427 0.1903 +71627TIP3 H126488 1.963 8.396 10.499 -0.9256 -1.2147 -1.6120 +71627TIP3 H226489 2.003 8.415 10.355 1.9317 0.9567 -0.6227 +71628TIP3 OH226490 11.154 0.915 12.373 0.3555 0.0087 -0.5746 +71628TIP3 H126491 11.103 0.982 12.328 0.8240 -1.0376 -2.7673 +71628TIP3 H226492 11.229 0.962 12.410 -0.6598 1.0759 0.2116 +71629TIP3 OH226493 4.384 0.318 14.457 0.1888 -0.1298 -0.6830 +71629TIP3 H126494 4.413 0.278 14.375 -1.1673 0.4470 -1.4943 +71629TIP3 H226495 4.294 0.346 14.439 0.0766 0.5776 0.8086 +71630TIP3 OH226496 11.258 5.757 11.812 -0.0528 0.4893 -0.2107 +71630TIP3 H126497 11.222 5.835 11.856 -1.4606 -0.8080 1.0651 +71630TIP3 H226498 11.291 5.703 11.884 1.2021 0.0431 -1.1037 +71631TIP3 OH226499 4.496 1.919 14.007 0.0733 0.3233 -0.6488 +71631TIP3 H126500 4.502 1.860 14.082 0.3972 -1.2925 -1.8745 +71631TIP3 H226501 4.403 1.939 13.999 0.1739 1.6580 0.9709 +71632TIP3 OH226502 8.424 8.167 10.440 0.3424 0.2212 -0.0922 +71632TIP3 H126503 8.512 8.129 10.435 1.3220 2.2354 0.7943 +71632TIP3 H226504 8.392 8.168 10.350 0.8893 -1.2131 -0.3330 +71633TIP3 OH226505 4.386 9.649 15.017 -0.0383 0.6013 -0.3285 +71633TIP3 H126506 4.365 9.584 14.950 -0.0787 0.5761 -0.2904 +71633TIP3 H226507 4.349 9.730 14.984 0.1793 0.6450 -0.4654 +71634TIP3 OH226508 4.394 9.496 11.140 -0.2523 -0.0208 -0.0294 +71634TIP3 H126509 4.378 9.588 11.160 -0.7143 0.0437 -0.6579 +71634TIP3 H226510 4.342 9.449 11.205 0.7503 0.1386 0.9121 +71635TIP3 OH226511 3.231 6.161 14.708 -0.4841 0.2551 -0.4798 +71635TIP3 H126512 3.201 6.150 14.798 -0.0479 0.9064 -0.2435 +71635TIP3 H226513 3.153 6.145 14.655 -0.5350 -1.0542 -0.0503 +71636TIP3 OH226514 10.056 6.794 12.094 0.1812 -0.5726 0.0054 +71636TIP3 H126515 10.120 6.813 12.163 -0.0118 0.4765 -0.0891 +71636TIP3 H226516 10.105 6.802 12.013 -0.3561 1.6468 -0.1449 +71637TIP3 OH226517 11.616 10.448 12.775 0.3883 -0.2100 -0.0904 +71637TIP3 H126518 11.703 10.488 12.785 0.8192 -1.0922 -0.2770 +71637TIP3 H226519 11.623 10.395 12.696 -0.3138 -0.3116 -0.0835 +71638TIP3 OH226520 7.172 2.142 16.882 0.2624 0.0622 -0.2299 +71638TIP3 H126521 7.229 2.065 16.886 -0.2642 -0.3841 -1.0342 +71638TIP3 H226522 7.225 2.209 16.839 0.9408 0.3722 1.0258 +71639TIP3 OH226523 5.934 10.341 11.801 0.3500 0.1382 -0.3806 +71639TIP3 H126524 6.023 10.328 11.768 0.4445 0.9042 -0.4614 +71639TIP3 H226525 5.936 10.429 11.838 -0.5452 0.4045 -0.9446 +71640TIP3 OH226526 5.690 11.314 14.809 0.0506 0.2477 -0.1725 +71640TIP3 H126527 5.645 11.395 14.834 -1.1982 -0.7844 1.0326 +71640TIP3 H226528 5.776 11.320 14.851 0.2229 1.2207 -0.6335 +71641TIP3 OH226529 5.224 11.032 13.871 0.0639 0.2760 -0.4683 +71641TIP3 H126530 5.172 11.067 13.798 -2.2867 -0.4255 0.7670 +71641TIP3 H226531 5.312 11.022 13.835 -0.4005 2.4118 -2.3987 +71642TIP3 OH226532 7.623 6.598 11.633 0.7550 0.0039 -0.1115 +71642TIP3 H126533 7.712 6.610 11.667 0.5552 2.5915 -0.3524 +71642TIP3 H226534 7.572 6.668 11.673 -1.5194 -2.0778 0.9046 +71643TIP3 OH226535 7.222 0.528 15.162 0.1841 -0.1081 -0.1574 +71643TIP3 H126536 7.188 0.614 15.137 2.2783 0.6709 -0.6043 +71643TIP3 H226537 7.274 0.500 15.086 0.3164 -1.3197 0.3544 +71644TIP3 OH226538 11.534 7.435 10.767 0.0054 0.1941 0.4827 +71644TIP3 H126539 11.513 7.359 10.713 0.5565 0.6090 -0.3493 +71644TIP3 H226540 11.478 7.505 10.732 2.4827 1.2708 -1.6517 +71645TIP3 OH226541 9.881 0.730 9.053 0.8652 0.7865 0.0265 +71645TIP3 H126542 9.919 0.713 8.967 -1.0259 -0.4063 -0.6488 +71645TIP3 H226543 9.806 0.787 9.035 1.0817 1.4065 1.0327 +71646TIP3 OH226544 10.075 6.728 9.101 0.0064 -0.1437 -0.4122 +71646TIP3 H126545 10.049 6.637 9.119 0.5938 -0.1085 0.7013 +71646TIP3 H226546 10.028 6.780 9.165 0.8522 0.1775 -0.0393 +71647TIP3 OH226547 6.418 8.240 8.304 -0.1460 -0.0815 -0.4920 +71647TIP3 H126548 6.466 8.284 8.374 -1.1866 -1.0379 0.8669 +71647TIP3 H226549 6.393 8.310 8.244 0.9895 0.7208 -0.0590 +71648TIP3 OH226550 3.047 9.912 10.470 -0.4641 0.3164 0.5065 +71648TIP3 H126551 2.978 9.922 10.535 0.3456 1.4731 1.2402 +71648TIP3 H226552 3.045 9.820 10.446 -2.0360 0.2633 0.7408 +71649TIP3 OH226553 9.364 8.955 16.122 0.5219 -0.5403 -0.1111 +71649TIP3 H126554 9.408 8.986 16.043 -0.4665 -0.9794 -0.8518 +71649TIP3 H226555 9.296 9.021 16.139 -0.1835 -1.1613 -0.4579 +71650TIP3 OH226556 1.996 7.402 8.961 0.1940 -0.4729 0.0356 +71650TIP3 H126557 1.924 7.464 8.955 -0.4585 -1.2608 -0.3833 +71650TIP3 H226558 1.957 7.317 8.941 1.4622 -0.7614 -1.4312 +71651TIP3 OH226559 1.103 7.117 10.083 0.3137 0.7428 0.1987 +71651TIP3 H126560 1.114 7.171 10.004 0.7802 2.1822 1.1982 +71651TIP3 H226561 1.151 7.037 10.064 0.1685 0.9313 -1.0925 +71652TIP3 OH226562 3.741 2.725 13.058 0.0093 0.1575 0.1604 +71652TIP3 H126563 3.823 2.687 13.091 0.5606 0.9529 -0.2419 +71652TIP3 H226564 3.688 2.740 13.136 0.5575 0.3446 0.5031 +71653TIP3 OH226565 -0.018 0.570 11.465 -1.0484 0.2364 0.1270 +71653TIP3 H126566 -0.033 0.662 11.489 -1.4666 0.3553 -0.5728 +71653TIP3 H226567 0.058 0.572 11.408 -1.1371 0.1618 0.0071 +71654TIP3 OH226568 7.243 2.403 15.032 -0.1363 -0.4549 -0.2594 +71654TIP3 H126569 7.287 2.325 15.064 0.4936 0.0525 0.1487 +71654TIP3 H226570 7.313 2.459 14.998 -0.2884 0.8768 1.4730 +71655TIP3 OH226571 10.426 5.367 7.817 -0.0970 -0.0805 0.0585 +71655TIP3 H126572 10.460 5.281 7.790 -1.2261 -0.2152 -1.0379 +71655TIP3 H226573 10.444 5.423 7.742 -2.8762 -0.3362 -0.8812 +71656TIP3 OH226574 2.381 8.823 14.413 -0.2528 0.1803 -0.3727 +71656TIP3 H126575 2.386 8.856 14.323 -1.7428 -0.1429 -0.5933 +71656TIP3 H226576 2.463 8.851 14.453 -1.1728 3.8344 -0.6538 +71657TIP3 OH226577 11.558 5.987 14.381 0.0332 -0.0159 -0.1051 +71657TIP3 H126578 11.637 5.950 14.420 -0.2744 0.7801 1.3612 +71657TIP3 H226579 11.538 6.063 14.435 -2.1453 -0.6102 0.0168 +71658TIP3 OH226580 6.781 2.629 12.967 0.2407 0.8669 0.0126 +71658TIP3 H126581 6.862 2.661 13.007 0.1964 1.2670 -0.2188 +71658TIP3 H226582 6.738 2.579 13.037 1.6803 -1.1681 -0.4670 +71659TIP3 OH226583 6.723 11.673 14.589 -0.1864 -0.3175 -0.5979 +71659TIP3 H126584 6.641 11.629 14.611 0.1851 -0.5313 0.4642 +71659TIP3 H226585 6.719 11.755 14.638 0.9621 -1.1008 0.8978 +71660TIP3 OH226586 1.523 1.981 14.113 -0.2226 0.1624 -0.2511 +71660TIP3 H126587 1.530 2.028 14.030 -1.7909 0.1158 -0.4450 +71660TIP3 H226588 1.458 2.031 14.163 -0.9569 -1.0449 0.0449 +71661TIP3 OH226589 4.896 9.452 11.414 -0.4351 -0.1113 -0.1260 +71661TIP3 H126590 4.958 9.379 11.424 -1.4340 -1.0198 -0.2890 +71661TIP3 H226591 4.857 9.461 11.501 -0.2872 0.2636 -0.0972 +71662TIP3 OH226592 4.535 5.705 15.759 0.2898 0.1950 -0.6071 +71662TIP3 H126593 4.468 5.673 15.699 0.3797 -1.1954 -0.0038 +71662TIP3 H226594 4.616 5.702 15.708 0.0919 0.7016 -0.9540 +71663TIP3 OH226595 5.720 5.477 14.138 0.4508 -0.5615 0.4798 +71663TIP3 H126596 5.727 5.573 14.133 0.3523 -0.6172 -0.8539 +71663TIP3 H226597 5.672 5.452 14.059 -2.0676 -1.4675 2.1678 +71664TIP3 OH226598 1.516 5.431 13.705 0.6138 -0.7127 0.3818 +71664TIP3 H126599 1.512 5.376 13.626 1.3029 1.3019 -1.1407 +71664TIP3 H226600 1.426 5.460 13.719 0.6518 -0.2842 -0.2571 +71665TIP3 OH226601 1.701 2.703 9.881 0.0632 0.5298 0.4779 +71665TIP3 H126602 1.751 2.669 9.956 -0.1733 -0.4465 0.2117 +71665TIP3 H226603 1.674 2.790 9.908 -0.2841 0.0773 1.6665 +71666TIP3 OH226604 5.786 0.735 7.618 -0.0867 -0.3298 -0.0593 +71666TIP3 H126605 5.820 0.768 7.701 1.1827 -1.5077 -0.0653 +71666TIP3 H226606 5.785 0.811 7.560 2.4108 -0.1366 0.0240 +71667TIP3 OH226607 11.248 7.775 7.579 -0.1583 0.3025 0.1131 +71667TIP3 H126608 11.153 7.760 7.583 -0.2170 1.0093 3.0953 +71667TIP3 H226609 11.264 7.849 7.636 1.9385 2.1456 -2.5801 +71668TIP3 OH226610 10.269 0.061 9.475 0.5851 0.0063 -0.5817 +71668TIP3 H126611 10.230 0.138 9.516 0.5645 -0.8167 1.0192 +71668TIP3 H226612 10.208 -0.010 9.497 1.1931 -0.6658 -1.0529 +71669TIP3 OH226613 3.019 9.508 10.137 0.6420 0.6252 0.0247 +71669TIP3 H126614 3.020 9.444 10.066 -0.9259 -0.0117 0.5227 +71669TIP3 H226615 3.057 9.587 10.099 -1.2616 0.6885 -1.9624 +71670TIP3 OH226616 5.309 9.211 10.274 -0.1113 -0.0703 0.2238 +71670TIP3 H126617 5.355 9.247 10.199 1.4749 0.1500 1.2634 +71670TIP3 H226618 5.324 9.117 10.269 2.5794 0.1617 1.8073 +71671TIP3 OH226619 2.781 10.955 12.204 0.3770 -0.5643 0.4290 +71671TIP3 H126620 2.787 11.050 12.190 -1.0542 -0.6742 -1.2964 +71671TIP3 H226621 2.868 10.922 12.182 0.1276 0.0808 -1.7057 +71672TIP3 OH226622 5.584 10.713 15.768 -0.6046 0.0777 -0.0036 +71672TIP3 H126623 5.600 10.672 15.853 0.4803 -1.4614 -0.8973 +71672TIP3 H226624 5.545 10.798 15.789 1.5348 0.6543 2.1119 +71673TIP3 OH226625 1.990 11.551 8.179 -0.5254 -0.5945 -0.1665 +71673TIP3 H126626 1.979 11.457 8.169 -1.3585 -0.7515 1.8225 +71673TIP3 H226627 1.993 11.566 8.274 1.5675 1.1901 -0.4206 +71674TIP3 OH226628 6.496 9.368 17.450 0.4542 0.0946 0.1505 +71674TIP3 H126629 6.468 9.296 17.393 -1.7602 0.9283 0.0873 +71674TIP3 H226630 6.531 9.434 17.391 0.2877 0.0338 -0.0153 +71675TIP3 OH226631 8.652 3.686 12.235 -0.1409 0.1808 0.0266 +71675TIP3 H126632 8.606 3.633 12.169 -0.2169 0.6945 -0.3373 +71675TIP3 H226633 8.684 3.762 12.186 -0.0564 0.4827 0.5524 +71676TIP3 OH226634 0.878 10.950 15.110 0.0745 0.0783 -0.1418 +71676TIP3 H126635 0.806 10.909 15.158 -0.2276 0.9069 0.1437 +71676TIP3 H226636 0.957 10.920 15.154 -0.1652 0.2324 0.4011 +71677TIP3 OH226637 9.293 2.292 10.571 -0.4356 -0.0677 -0.4631 +71677TIP3 H126638 9.339 2.373 10.594 -0.3348 -0.2662 0.0525 +71677TIP3 H226639 9.302 2.237 10.649 -0.9543 -0.3750 -0.6184 +71678TIP3 OH226640 6.401 5.390 15.091 -0.0012 0.8586 -0.2174 +71678TIP3 H126641 6.465 5.367 15.159 -1.0443 1.8351 1.1608 +71678TIP3 H226642 6.368 5.476 15.118 -2.3532 0.1126 -0.5190 +71679TIP3 OH226643 11.161 2.228 15.108 0.1715 0.5282 -0.2632 +71679TIP3 H126644 11.149 2.146 15.060 -3.4998 0.5842 0.2563 +71679TIP3 H226645 11.237 2.270 15.067 0.7824 -2.0746 -1.9974 +71680TIP3 OH226646 3.687 1.625 10.088 0.0534 -0.7348 -0.4034 +71680TIP3 H126647 3.721 1.591 10.005 1.1325 1.5970 -0.9993 +71680TIP3 H226648 3.592 1.618 10.079 0.0686 0.5992 -2.4425 +71681TIP3 OH226649 5.112 10.339 9.768 -0.3925 0.3320 -0.3299 +71681TIP3 H126650 5.037 10.353 9.825 0.1784 2.0861 0.0537 +71681TIP3 H226651 5.188 10.360 9.823 0.2266 1.0456 -1.4220 +71682TIP3 OH226652 8.460 10.055 8.401 -0.8563 0.0396 0.4504 +71682TIP3 H126653 8.516 10.128 8.428 -3.1886 1.7774 0.8880 +71682TIP3 H226654 8.396 10.047 8.471 -2.0697 -0.8702 -0.7259 +71683TIP3 OH226655 7.245 5.947 12.551 0.4129 0.7035 0.3395 +71683TIP3 H126656 7.216 5.897 12.475 -0.1233 0.5285 0.6552 +71683TIP3 H226657 7.341 5.947 12.545 0.3702 0.6970 -0.3370 +71684TIP3 OH226658 1.705 9.350 12.270 -0.1023 0.9948 0.1164 +71684TIP3 H126659 1.776 9.388 12.217 0.0994 0.4789 0.0152 +71684TIP3 H226660 1.654 9.426 12.298 -1.1718 1.1893 -2.1826 +71685TIP3 OH226661 11.691 2.933 12.050 -0.4199 -0.5278 0.3645 +71685TIP3 H126662 11.715 2.840 12.040 -1.5057 -1.0346 1.9593 +71685TIP3 H226663 11.674 2.963 11.961 -2.2231 -2.5149 -0.0503 +71686TIP3 OH226664 10.941 11.642 14.705 1.2212 0.0731 -0.2832 +71686TIP3 H126665 10.855 11.683 14.700 1.9097 1.5181 -0.6446 +71686TIP3 H226666 10.939 11.573 14.638 -0.3827 -1.4152 1.1811 +71687TIP3 OH226667 2.075 0.394 8.564 -0.2688 0.3605 -0.0361 +71687TIP3 H126668 2.067 0.376 8.470 0.7679 2.5853 -0.6342 +71687TIP3 H226669 2.059 0.310 8.606 -0.9224 -0.6744 -2.1912 +71688TIP3 OH226670 2.429 8.706 12.799 -0.1845 -0.9657 0.1339 +71688TIP3 H126671 2.425 8.678 12.708 -0.2103 -2.1428 0.4801 +71688TIP3 H226672 2.519 8.738 12.811 0.4681 -2.7059 0.2037 +71689TIP3 OH226673 4.138 11.092 15.224 -0.5246 -0.0028 -0.4007 +71689TIP3 H126674 4.105 11.007 15.195 2.5154 -1.5935 0.4126 +71689TIP3 H226675 4.161 11.138 15.143 -1.8555 -0.0436 -0.8295 +71690TIP3 OH226676 1.672 4.815 7.960 0.4876 0.1601 -0.2363 +71690TIP3 H126677 1.599 4.847 7.908 0.9154 -1.4695 -1.9441 +71690TIP3 H226678 1.730 4.891 7.969 -1.7523 1.7578 1.9687 +71691TIP3 OH226679 5.329 6.807 8.464 0.3079 0.0412 0.2457 +71691TIP3 H126680 5.301 6.724 8.426 -2.1917 0.7301 0.4042 +71691TIP3 H226681 5.419 6.819 8.433 -0.5229 -0.9292 -2.8373 +71692TIP3 OH226682 8.892 4.060 12.700 -0.1135 0.2254 -0.0998 +71692TIP3 H126683 8.933 4.116 12.765 -0.1829 2.4088 -1.8042 +71692TIP3 H226684 8.806 4.099 12.685 0.0320 0.0010 -1.7091 +71693TIP3 OH226685 2.271 5.957 14.285 0.5142 -0.0205 -0.0453 +71693TIP3 H126686 2.178 5.968 14.265 0.4608 -0.2816 0.0570 +71693TIP3 H226687 2.281 5.864 14.305 0.4157 0.3400 1.8627 +71694TIP3 OH226688 5.164 9.377 13.008 -0.5288 -0.5724 0.3516 +71694TIP3 H126689 5.144 9.368 12.915 -0.0859 0.2602 0.1628 +71694TIP3 H226690 5.259 9.367 13.013 -0.3990 0.5415 0.5420 +71695TIP3 OH226691 5.750 6.134 12.535 -0.1531 -0.1663 0.0665 +71695TIP3 H126692 5.804 6.123 12.457 0.2301 0.9741 0.1608 +71695TIP3 H226693 5.703 6.051 12.543 0.8059 -0.7948 -0.6017 +71696TIP3 OH226694 10.203 6.067 8.909 -0.0455 0.8760 0.1831 +71696TIP3 H126695 10.266 6.126 8.867 -0.1583 2.4140 2.0229 +71696TIP3 H226696 10.213 5.984 8.862 0.9317 2.0175 -1.7792 +71697TIP3 OH226697 5.269 0.090 10.524 0.4000 -0.1515 0.4694 +71697TIP3 H126698 5.242 0.108 10.613 0.8642 1.2236 0.3537 +71697TIP3 H226699 5.197 0.123 10.469 -0.6300 -2.4297 0.3394 +71698TIP3 OH226700 1.374 7.295 8.497 -0.0023 -0.2298 0.0823 +71698TIP3 H126701 1.375 7.201 8.514 -0.9276 -0.4081 -0.7870 +71698TIP3 H226702 1.282 7.319 8.498 0.2000 0.5889 -0.1164 +71699TIP3 OH226703 7.237 2.168 9.857 -0.2000 0.2519 -0.2218 +71699TIP3 H126704 7.268 2.141 9.943 -0.1417 0.5689 -0.1448 +71699TIP3 H226705 7.155 2.214 9.874 -0.8822 -0.8329 -0.4435 +71700TIP3 OH226706 8.389 0.488 10.768 0.3039 0.1666 -0.2582 +71700TIP3 H126707 8.309 0.465 10.816 0.9299 -0.6893 0.4094 +71700TIP3 H226708 8.446 0.528 10.834 0.8424 -0.2355 -0.4718 +71701TIP3 OH226709 1.189 7.486 7.578 -0.3604 -0.2711 0.4909 +71701TIP3 H126710 1.152 7.400 7.557 0.1366 -0.7326 1.4719 +71701TIP3 H226711 1.220 7.519 7.493 -0.5513 -1.0512 0.1038 +71702TIP3 OH226712 6.216 9.154 14.916 -0.3819 0.0746 -0.4406 +71702TIP3 H126713 6.142 9.144 14.975 0.0109 -0.9800 -0.1102 +71702TIP3 H226714 6.177 9.181 14.833 -0.9672 1.2365 0.1845 +71703TIP3 OH226715 2.737 6.711 9.007 0.0777 -0.0566 -0.1948 +71703TIP3 H126716 2.735 6.716 8.912 -1.3291 -2.4712 -0.3822 +71703TIP3 H226717 2.656 6.665 9.030 -0.0841 1.2925 2.2533 +71704TIP3 OH226718 6.840 2.945 10.880 -0.0998 0.2782 -0.4283 +71704TIP3 H126719 6.836 3.019 10.819 0.9131 -1.3159 -2.6082 +71704TIP3 H226720 6.760 2.895 10.862 -0.4742 0.5055 0.5715 +71705TIP3 OH226721 7.613 6.530 7.509 0.3387 -0.1629 -0.9041 +71705TIP3 H126722 7.521 6.503 7.519 0.3607 -0.0859 -0.4822 +71705TIP3 H226723 7.611 6.597 7.441 -0.2747 1.6986 0.8696 +71706TIP3 OH226724 8.246 10.798 18.373 0.4132 0.0774 0.5332 +71706TIP3 H126725 8.272 10.816 18.464 -0.4618 -0.8847 0.9914 +71706TIP3 H226726 8.200 10.714 18.377 1.6213 -0.7200 -1.0272 +71707TIP3 OH226727 1.963 8.877 9.944 0.6412 0.3196 -0.0813 +71707TIP3 H126728 1.970 8.783 9.925 -0.5151 -0.5138 3.0517 +71707TIP3 H226729 2.053 8.910 9.935 1.0079 -0.9715 -1.6022 +71708TIP3 OH226730 4.958 6.745 15.269 -0.2980 0.8032 -0.2443 +71708TIP3 H126731 5.031 6.751 15.207 -0.8539 -0.7655 -1.1018 +71708TIP3 H226732 4.984 6.674 15.328 -1.0200 0.3944 -0.4140 +71709TIP3 OH226733 2.435 3.984 9.417 0.2714 0.2340 0.8028 +71709TIP3 H126734 2.371 4.006 9.485 -0.3887 1.9425 -0.3081 +71709TIP3 H226735 2.501 4.053 9.423 0.0730 0.5482 -0.4337 +71710TIP3 OH226736 5.272 0.406 10.681 -0.2268 -0.5795 0.0158 +71710TIP3 H126737 5.201 0.407 10.616 -0.1341 2.2720 -0.1881 +71710TIP3 H226738 5.228 0.418 10.765 -0.0820 0.2715 -0.0185 +71711TIP3 OH226739 6.637 10.695 11.966 -0.0586 0.4022 -0.6066 +71711TIP3 H126740 6.544 10.715 11.973 -0.2156 -0.4075 -0.2439 +71711TIP3 H226741 6.680 10.780 11.968 -0.6187 0.7017 2.0615 +71712TIP3 OH226742 0.318 5.376 13.004 -0.9362 -0.3467 -0.5187 +71712TIP3 H126743 0.312 5.444 13.071 0.0262 -0.3791 -0.3839 +71712TIP3 H226744 0.323 5.294 13.052 0.9880 -0.2922 -0.5487 +71713TIP3 OH226745 3.248 1.433 14.070 0.0547 0.4319 -0.2215 +71713TIP3 H126746 3.231 1.440 14.163 -0.6515 1.3264 -0.4045 +71713TIP3 H226747 3.228 1.520 14.034 -0.4294 -0.1015 -1.3103 +71714TIP3 OH226748 8.733 9.134 16.562 -0.5055 -0.1532 -0.0511 +71714TIP3 H126749 8.747 9.045 16.529 -3.6305 -0.2828 -1.3667 +71714TIP3 H226750 8.696 9.122 16.649 -0.8710 -0.1548 -0.2050 +71715TIP3 OH226751 6.417 6.088 12.358 0.3347 0.4355 -0.2139 +71715TIP3 H126752 6.412 6.184 12.357 0.0005 0.4263 -1.5513 +71715TIP3 H226753 6.494 6.068 12.304 0.2599 -0.0605 -0.1382 +71716TIP3 OH226754 10.416 4.390 15.370 0.5360 -0.4602 0.0178 +71716TIP3 H126755 10.391 4.337 15.446 0.7816 1.4257 1.4800 +71716TIP3 H226756 10.486 4.447 15.402 0.3858 0.6667 -1.5356 +71717TIP3 OH226757 8.144 7.310 11.794 -0.0819 -0.2527 -0.3319 +71717TIP3 H126758 8.116 7.395 11.826 -1.2526 -0.0688 -1.7527 +71717TIP3 H226759 8.064 7.260 11.785 0.4037 -0.8996 -1.2129 +71718TIP3 OH226760 5.016 8.313 13.819 0.1443 0.4070 -0.5054 +71718TIP3 H126761 5.100 8.268 13.804 0.7467 1.0438 0.7694 +71718TIP3 H226762 4.983 8.275 13.900 0.0879 1.3951 -0.0471 +71719TIP3 OH226763 2.999 6.112 10.516 0.0552 0.4185 -0.0950 +71719TIP3 H126764 2.957 6.058 10.449 0.4221 -1.5910 1.2179 +71719TIP3 H226765 3.080 6.142 10.475 -0.6181 0.7847 -1.1833 +71720TIP3 OH226766 2.242 7.180 13.578 0.2274 0.9187 -0.2185 +71720TIP3 H126767 2.205 7.093 13.591 -0.4410 1.1078 -0.7798 +71720TIP3 H226768 2.284 7.201 13.661 -2.3490 1.3798 1.0954 +71721TIP3 OH226769 9.611 4.829 13.743 0.1829 -0.1142 -0.2286 +71721TIP3 H126770 9.516 4.827 13.735 0.1017 1.9367 -0.1793 +71721TIP3 H226771 9.629 4.780 13.824 -0.7276 -1.2487 -0.6724 +71722TIP3 OH226772 11.481 11.629 10.987 -0.3363 -0.6537 0.6983 +71722TIP3 H126773 11.470 11.691 11.058 -0.1513 1.0563 -0.6806 +71722TIP3 H226774 11.393 11.600 10.966 -0.4064 -1.0270 1.4813 +71723TIP3 OH226775 8.263 7.239 10.133 -0.1109 0.0662 -0.0396 +71723TIP3 H126776 8.304 7.169 10.184 0.3934 0.6467 0.3701 +71723TIP3 H226777 8.288 7.319 10.179 -1.7741 0.4432 0.2638 +71724TIP3 OH226778 9.844 1.475 10.556 0.3026 0.3904 -0.3725 +71724TIP3 H126779 9.798 1.520 10.486 2.5388 0.5267 -1.8669 +71724TIP3 H226780 9.906 1.539 10.589 -0.7946 0.3699 1.8941 +71725TIP3 OH226781 5.802 7.147 9.672 -1.1363 0.5283 -0.6325 +71725TIP3 H126782 5.722 7.187 9.707 0.4049 2.7072 0.6423 +71725TIP3 H226783 5.849 7.117 9.749 -0.5801 -0.5211 -1.3569 +71726TIP3 OH226784 5.685 8.690 10.867 0.4613 0.4627 -0.3107 +71726TIP3 H126785 5.602 8.667 10.825 -0.3287 2.8909 -0.2047 +71726TIP3 H226786 5.708 8.612 10.918 -1.4232 -0.4875 -0.8201 +71727TIP3 OH226787 6.293 0.019 10.090 -0.1082 -0.0350 0.0561 +71727TIP3 H126788 6.244 -0.028 10.157 0.0000 -0.4214 -0.1274 +71727TIP3 H226789 6.363 0.064 10.137 0.7051 -1.2750 0.0861 +71728TIP3 OH226790 10.953 2.650 8.851 -0.2394 -0.1658 -0.2958 +71728TIP3 H126791 11.038 2.679 8.817 -0.4441 -0.1735 -0.8271 +71728TIP3 H226792 10.911 2.730 8.882 0.1833 -0.2346 0.4939 +71729TIP3 OH226793 2.640 7.587 13.195 0.3186 -0.4861 0.1977 +71729TIP3 H126794 2.593 7.661 13.235 -1.5760 -0.8812 -1.1888 +71729TIP3 H226795 2.693 7.626 13.126 0.7588 -0.2269 0.6760 +71730TIP3 OH226796 10.544 10.969 12.722 -0.0565 -0.7406 -0.2101 +71730TIP3 H126797 10.559 11.047 12.775 -0.6467 0.3853 -1.6393 +71730TIP3 H226798 10.503 10.907 12.782 -0.7887 0.5227 0.6513 +71731TIP3 OH226799 0.702 3.728 8.215 0.7114 -0.0897 -0.0198 +71731TIP3 H126800 0.752 3.711 8.136 2.1925 2.2229 0.3036 +71731TIP3 H226801 0.765 3.714 8.286 0.0030 -0.1638 0.6013 +71732TIP3 OH226802 8.006 6.987 9.498 -0.1388 0.2660 -0.2179 +71732TIP3 H126803 8.051 6.989 9.583 0.3451 1.1841 -0.4833 +71732TIP3 H226804 7.934 6.926 9.511 -0.5087 0.9481 1.0798 +71733TIP3 OH226805 10.924 10.084 10.821 -0.4793 0.2344 0.1396 +71733TIP3 H126806 10.899 9.995 10.798 1.8198 -0.3008 -0.6028 +71733TIP3 H226807 10.847 10.137 10.802 -2.1705 -1.6534 1.3458 +71734TIP3 OH226808 5.126 5.130 13.530 -0.1989 0.0906 -0.1095 +71734TIP3 H126809 5.073 5.058 13.565 -1.8022 1.6154 0.8032 +71734TIP3 H226810 5.124 5.118 13.436 -0.2145 -1.1920 0.0409 +71735TIP3 OH226811 2.783 6.669 7.425 0.2955 -0.0259 0.1258 +71735TIP3 H126812 2.763 6.683 7.517 0.4321 0.6847 0.0558 +71735TIP3 H226813 2.823 6.582 7.422 0.1956 -0.0952 0.7210 +71736TIP3 OH226814 7.714 1.323 13.241 -0.5171 0.0775 0.2860 +71736TIP3 H126815 7.727 1.231 13.263 0.6087 0.1884 0.1279 +71736TIP3 H226816 7.625 1.342 13.269 -0.7264 -1.0350 0.4025 +71737TIP3 OH226817 4.291 9.459 12.032 -0.4384 -0.0033 -0.0066 +71737TIP3 H126818 4.323 9.525 11.970 1.4055 -1.9273 -1.2747 +71737TIP3 H226819 4.362 9.394 12.034 -2.3936 -2.2202 0.7002 +71738TIP3 OH226820 1.564 10.854 11.843 -0.0337 -0.6330 -0.0790 +71738TIP3 H126821 1.657 10.861 11.822 -0.0156 1.0685 0.4618 +71738TIP3 H226822 1.536 10.943 11.863 -1.0013 -1.5186 3.1378 +71739TIP3 OH226823 9.672 8.137 13.661 0.1007 -0.0815 0.2176 +71739TIP3 H126824 9.653 8.225 13.691 0.1212 -0.0194 0.0493 +71739TIP3 H226825 9.768 8.133 13.656 0.1525 -0.4036 1.1010 +71740TIP3 OH226826 6.527 4.451 15.650 0.0041 -0.2380 -0.1090 +71740TIP3 H126827 6.541 4.516 15.581 0.7873 -0.3048 -0.0192 +71740TIP3 H226828 6.434 4.427 15.642 -0.6745 1.8827 0.7351 +71741TIP3 OH226829 2.049 7.339 10.607 -0.0878 0.0202 -0.0229 +71741TIP3 H126830 1.982 7.392 10.649 -0.7112 -0.9691 0.2754 +71741TIP3 H226831 2.116 7.327 10.674 -0.7106 -0.9000 0.4534 +71742TIP3 OH226832 9.565 2.565 11.547 0.8234 -0.0208 0.3233 +71742TIP3 H126833 9.631 2.620 11.591 1.1605 -0.3524 0.2346 +71742TIP3 H226834 9.500 2.548 11.615 1.2819 -0.4301 0.6688 +71743TIP3 OH226835 5.096 5.741 11.649 -0.1857 -0.4675 0.1054 +71743TIP3 H126836 5.130 5.746 11.739 -0.1305 -0.7485 0.0989 +71743TIP3 H226837 5.037 5.816 11.643 0.2973 -0.0756 0.1711 +71744TIP3 OH226838 2.920 5.214 8.537 -0.2996 0.2381 -0.2214 +71744TIP3 H126839 3.006 5.174 8.551 -0.0423 0.7740 -0.2779 +71744TIP3 H226840 2.938 5.304 8.512 -0.8524 0.1359 -1.0394 +71745TIP3 OH226841 6.098 3.213 14.676 -0.0732 0.2422 0.0751 +71745TIP3 H126842 6.182 3.251 14.701 0.5734 -0.9627 -0.1309 +71745TIP3 H226843 6.117 3.167 14.594 -1.3217 1.2544 -0.8126 +71746TIP3 OH226844 5.383 9.637 11.728 0.2952 0.3984 -0.5705 +71746TIP3 H126845 5.376 9.566 11.665 -0.2048 -1.1659 1.1853 +71746TIP3 H226846 5.304 9.690 11.713 -0.8375 -1.0711 0.0332 +71747TIP3 OH226847 10.852 6.809 12.671 0.0483 0.3185 0.2193 +71747TIP3 H126848 10.775 6.753 12.671 -0.2919 0.7458 -1.3891 +71747TIP3 H226849 10.822 6.892 12.635 1.1913 0.5954 -0.1559 +71748TIP3 OH226850 1.219 0.802 10.877 0.2212 0.2927 0.1336 +71748TIP3 H126851 1.208 0.851 10.795 -0.6001 0.6815 0.4630 +71748TIP3 H226852 1.200 0.711 10.854 -0.9543 0.5326 0.0695 +71749TIP3 OH226853 5.026 5.079 11.784 0.1066 0.3812 -0.2147 +71749TIP3 H126854 4.938 5.075 11.823 0.1593 2.0507 0.1330 +71749TIP3 H226855 5.085 5.064 11.858 0.1397 -0.9080 -0.4768 +71750TIP3 OH226856 9.003 1.451 9.816 0.0212 -0.2640 0.1258 +71750TIP3 H126857 8.994 1.379 9.877 0.1374 -0.2891 0.1114 +71750TIP3 H226858 9.067 1.421 9.752 -1.0793 -0.7797 -0.7755 +71751TIP3 OH226859 0.275 3.704 9.138 -0.7175 0.3855 -0.3190 +71751TIP3 H126860 0.336 3.634 9.116 0.9214 1.3550 0.8771 +71751TIP3 H226861 0.199 3.690 9.081 1.3276 0.1351 -3.1490 +71752TIP3 OH226862 6.322 1.203 10.043 -0.0087 0.3671 0.5026 +71752TIP3 H126863 6.253 1.156 9.998 1.0387 -1.0798 0.3482 +71752TIP3 H226864 6.338 1.281 9.989 -1.8281 1.0103 0.8166 +71753TIP3 OH226865 10.872 7.078 13.290 -0.4413 0.0382 0.3715 +71753TIP3 H126866 10.905 7.036 13.211 -2.1701 -2.6146 0.9519 +71753TIP3 H226867 10.939 7.143 13.312 0.8409 -0.2354 -2.3486 +71754TIP3 OH226868 6.608 4.377 12.828 -0.3429 0.5294 -0.0739 +71754TIP3 H126869 6.643 4.290 12.847 1.6483 1.5550 1.3280 +71754TIP3 H226870 6.631 4.393 12.737 -1.5697 -0.7283 -0.6524 +71755TIP3 OH226871 0.156 1.927 12.412 -0.0804 -0.8683 0.3833 +71755TIP3 H126872 0.114 1.970 12.338 -0.4979 -2.7245 -0.5156 +71755TIP3 H226873 0.249 1.933 12.393 -0.2016 -1.8985 -0.6735 +71756TIP3 OH226874 11.191 7.977 9.114 -0.2838 0.8050 0.1808 +71756TIP3 H126875 11.193 8.073 9.109 0.1022 0.8500 0.9767 +71756TIP3 H226876 11.170 7.959 9.205 -2.7161 0.1225 -0.4447 +71757TIP3 OH226877 0.502 10.540 10.801 -0.4128 0.1751 0.0131 +71757TIP3 H126878 0.461 10.470 10.751 -1.9793 0.4903 0.7989 +71757TIP3 H226879 0.558 10.496 10.864 -1.9498 -0.4365 0.9971 +71758TIP3 OH226880 1.525 8.111 10.773 -0.2857 0.3645 -0.1163 +71758TIP3 H126881 1.581 8.070 10.708 -0.5090 -1.4626 0.7866 +71758TIP3 H226882 1.584 8.134 10.845 -0.1624 1.6937 -0.6117 +71759TIP3 OH226883 6.230 2.313 13.806 -0.1724 -0.1628 0.2122 +71759TIP3 H126884 6.179 2.232 13.814 1.0450 -0.8905 0.9404 +71759TIP3 H226885 6.166 2.383 13.817 -1.2947 -1.0142 -0.6429 +71760TIP3 OH226886 2.694 3.247 8.633 0.1643 -0.0086 -0.5599 +71760TIP3 H126887 2.683 3.241 8.728 -0.0912 0.5144 -0.5555 +71760TIP3 H226888 2.656 3.165 8.600 0.1334 -0.1333 -0.2239 +71761TIP3 OH226889 9.321 7.452 10.427 0.0196 0.1433 -0.9470 +71761TIP3 H126890 9.343 7.498 10.508 1.6235 1.3601 -1.9835 +71761TIP3 H226891 9.312 7.521 10.362 0.8043 -0.9005 -2.2227 +71762TIP3 OH226892 2.655 8.808 14.513 0.7449 -0.6760 -0.2669 +71762TIP3 H126893 2.745 8.814 14.482 0.8922 -1.5187 -0.0284 +71762TIP3 H226894 2.630 8.716 14.499 -0.4639 -0.2129 -1.3789 +71763TIP3 OH226895 8.647 10.906 12.340 0.2512 -0.0670 -0.1683 +71763TIP3 H126896 8.663 10.943 12.254 -0.9085 0.4296 -0.1890 +71763TIP3 H226897 8.552 10.896 12.345 -0.0219 2.2867 1.9590 +71764TIP3 OH226898 0.098 9.329 14.848 0.5613 0.3893 0.3956 +71764TIP3 H126899 0.187 9.298 14.829 0.9944 1.0160 1.3132 +71764TIP3 H226900 0.096 9.418 14.813 -0.0570 0.0103 -0.5520 +71765TIP3 OH226901 5.449 6.400 9.876 0.3789 0.3224 -0.2768 +71765TIP3 H126902 5.375 6.395 9.815 1.0236 -1.0623 -0.9708 +71765TIP3 H226903 5.418 6.461 9.944 -1.6212 -0.6034 -0.2661 +71766TIP3 OH226904 2.853 8.814 13.579 0.4549 -0.2582 0.1416 +71766TIP3 H126905 2.890 8.863 13.652 -0.2310 0.8722 -0.2465 +71766TIP3 H226906 2.860 8.873 13.504 0.7829 -1.2466 -0.6326 +71767TIP3 OH226907 6.452 2.199 7.531 0.0941 -0.0267 0.5597 +71767TIP3 H126908 6.371 2.245 7.509 0.8796 0.8714 -0.5244 +71767TIP3 H226909 6.517 2.268 7.539 1.5040 -0.9460 -1.9729 +71768TIP3 OH226910 4.825 10.083 12.247 0.3146 1.0036 -0.0156 +71768TIP3 H126911 4.804 10.014 12.184 0.4930 -0.0379 1.0080 +71768TIP3 H226912 4.803 10.164 12.203 0.2586 0.3023 -1.3395 +71769TIP3 OH226913 5.395 10.992 11.468 0.0197 -0.2263 -0.2144 +71769TIP3 H126914 5.428 10.961 11.384 1.5599 1.6893 -0.4047 +71769TIP3 H226915 5.418 11.085 11.470 -2.0549 0.3427 1.3491 +71770TIP3 OH226916 0.929 3.112 7.897 -0.1914 -0.1849 -0.1255 +71770TIP3 H126917 0.933 3.192 7.845 2.7517 -1.2145 -1.6937 +71770TIP3 H226918 0.867 3.056 7.850 -0.1009 0.1405 -0.6358 +71771TIP3 OH226919 1.008 9.374 12.792 -0.2398 -0.2043 -0.1755 +71771TIP3 H126920 1.037 9.370 12.884 1.1773 -0.5435 -0.6118 +71771TIP3 H226921 1.027 9.287 12.757 1.4849 0.6195 -1.4146 +71772TIP3 OH226922 9.529 6.642 12.085 -0.5318 -0.0465 0.3670 +71772TIP3 H126923 9.618 6.673 12.101 -0.2923 -1.9348 3.4105 +71772TIP3 H226924 9.473 6.711 12.120 -0.4546 1.7281 -2.6571 +71773TIP3 OH226925 3.185 0.925 9.758 0.1840 0.6056 -0.0464 +71773TIP3 H126926 3.143 0.911 9.843 1.7863 1.1234 0.8715 +71773TIP3 H226927 3.226 0.841 9.739 -0.4935 0.3701 -0.5241 +71774TIP3 OH226928 3.552 1.228 10.828 0.0259 -0.5195 -0.8142 +71774TIP3 H126929 3.632 1.245 10.778 0.8612 1.8143 1.1658 +71774TIP3 H226930 3.583 1.194 10.912 -1.1608 -1.0325 -0.5683 +71775TIP3 OH226931 6.587 10.603 14.090 -0.0229 0.0433 0.1972 +71775TIP3 H126932 6.530 10.653 14.032 2.8268 1.3815 -1.6990 +71775TIP3 H226933 6.656 10.665 14.115 -0.2658 -0.9503 3.8499 +71776TIP3 OH226934 3.174 1.868 13.362 0.4092 0.0318 0.3533 +71776TIP3 H126935 3.144 1.955 13.388 2.2932 0.8994 -0.1964 +71776TIP3 H226936 3.233 1.884 13.289 -0.5776 -1.8891 -0.9535 +71777TIP3 OH226937 6.769 7.921 13.764 -0.0053 -0.0522 0.2605 +71777TIP3 H126938 6.805 7.896 13.679 0.2242 1.0348 0.0221 +71777TIP3 H226939 6.734 8.009 13.751 2.1159 1.1395 1.8311 +71778TIP3 OH226940 8.299 0.996 15.946 -0.0987 0.0825 -0.1225 +71778TIP3 H126941 8.317 1.069 16.005 0.2243 1.5098 -1.8898 +71778TIP3 H226942 8.220 0.956 15.980 0.5452 0.3048 1.7484 +71779TIP3 OH226943 0.579 8.670 14.850 -0.4923 0.1858 0.3532 +71779TIP3 H126944 0.600 8.602 14.786 -1.2718 1.2397 -1.0788 +71779TIP3 H226945 0.664 8.703 14.880 -0.1081 -1.2757 0.9608 +71780TIP3 OH226946 9.134 3.575 16.482 -0.2527 -0.3091 0.6425 +71780TIP3 H126947 9.158 3.553 16.392 0.1793 0.0562 0.6675 +71780TIP3 H226948 9.102 3.492 16.518 2.5917 -1.3245 1.1351 +71781TIP3 OH226949 11.608 5.764 8.139 -0.0513 0.7229 -0.2391 +71781TIP3 H126950 11.570 5.676 8.144 1.1354 0.0995 -1.3614 +71781TIP3 H226951 11.658 5.763 8.057 2.0244 1.5926 0.9351 +71782TIP3 OH226952 10.315 7.296 8.234 -0.0246 0.0274 -0.8455 +71782TIP3 H126953 10.324 7.375 8.287 0.0780 -0.2759 -0.4050 +71782TIP3 H226954 10.240 7.314 8.177 -0.3459 0.2276 -0.3646 +71783TIP3 OH226955 0.306 8.512 14.884 -0.4321 -0.3250 -0.0730 +71783TIP3 H126956 0.346 8.451 14.822 -2.1925 -0.9579 -0.6181 +71783TIP3 H226957 0.319 8.598 14.845 1.6931 -0.3074 0.4975 +71784TIP3 OH226958 7.521 7.207 9.390 -0.0466 -0.5394 -0.2784 +71784TIP3 H126959 7.439 7.237 9.350 0.4723 1.1016 -0.1481 +71784TIP3 H226960 7.546 7.277 9.449 1.2940 -1.1803 -0.0596 +71785TIP3 OH226961 0.319 9.937 9.336 0.2281 -0.8934 0.4129 +71785TIP3 H126962 0.383 9.868 9.321 0.0089 -0.9745 -0.2117 +71785TIP3 H226963 0.267 9.939 9.255 -0.4002 -0.6659 0.8149 +71786TIP3 OH226964 2.372 8.331 11.667 0.9063 0.1030 -0.0022 +71786TIP3 H126965 2.305 8.392 11.637 1.2985 0.4467 -0.1926 +71786TIP3 H226966 2.370 8.260 11.602 -0.5755 -0.8494 1.0282 +71787TIP3 OH226967 10.795 8.300 10.191 -0.3855 -0.5263 0.3326 +71787TIP3 H126968 10.771 8.235 10.257 -0.0325 -1.1313 -0.1241 +71787TIP3 H226969 10.724 8.364 10.194 -1.4309 -1.6088 -0.1076 +71788TIP3 OH226970 4.860 10.561 15.144 -0.5411 -0.4417 0.3790 +71788TIP3 H126971 4.801 10.619 15.097 -0.1101 0.1206 0.5294 +71788TIP3 H226972 4.819 10.474 15.137 -2.1011 0.1438 1.6298 +71789TIP3 OH226973 6.516 5.430 15.793 -0.2060 0.1269 -0.0812 +71789TIP3 H126974 6.567 5.510 15.804 0.1509 -0.0728 -0.2454 +71789TIP3 H226975 6.441 5.456 15.740 -0.3338 0.4474 0.2530 +71790TIP3 OH226976 9.122 10.524 11.149 0.4778 0.2170 -0.0281 +71790TIP3 H126977 9.054 10.457 11.137 1.9029 -1.7969 2.2543 +71790TIP3 H226978 9.203 10.482 11.122 1.0343 2.3183 -1.9308 +71791TIP3 OH226979 6.347 0.037 11.630 0.1636 -0.5010 -0.4654 +71791TIP3 H126980 6.349 -0.049 11.589 1.6461 -0.0581 -1.4105 +71791TIP3 H226981 6.425 0.081 11.597 0.2181 0.6901 1.1310 +71792TIP3 OH226982 11.172 8.233 14.052 -0.0213 0.0652 -0.4986 +71792TIP3 H126983 11.261 8.217 14.083 -0.1570 0.5057 0.1672 +71792TIP3 H226984 11.153 8.162 13.992 0.0229 -1.2515 0.9861 +71793TIP3 OH226985 10.363 2.971 9.511 0.0252 -0.2120 0.2387 +71793TIP3 H126986 10.279 2.947 9.549 -0.8436 1.2166 -0.6826 +71793TIP3 H226987 10.390 2.894 9.462 0.0381 -1.2426 1.8143 +71794TIP3 OH226988 1.827 6.922 10.188 0.3782 0.1199 0.0255 +71794TIP3 H126989 1.822 6.910 10.093 -2.6840 -0.6821 0.1655 +71794TIP3 H226990 1.796 7.011 10.203 0.5462 0.1345 0.2993 +71795TIP3 OH226991 6.960 7.302 15.779 -0.3928 -0.1445 0.5789 +71795TIP3 H126992 6.872 7.293 15.744 -1.1688 0.2852 2.2909 +71795TIP3 H226993 6.973 7.225 15.833 -0.5403 0.7556 1.9523 +71796TIP3 OH226994 0.329 7.802 15.961 -0.2806 -0.4500 0.1936 +71796TIP3 H126995 0.253 7.757 15.924 1.0874 -2.8556 0.1162 +71796TIP3 H226996 0.404 7.750 15.931 1.7130 3.2236 -1.8855 +71797TIP3 OH226997 4.935 5.058 11.540 0.0628 0.2763 -0.5689 +71797TIP3 H126998 4.970 5.041 11.627 0.5719 -2.1051 -1.1495 +71797TIP3 H226999 4.997 5.014 11.481 -0.4088 1.5963 -2.1239 +71798TIP3 OH227000 10.648 6.068 9.444 -0.7933 0.0533 0.0146 +71798TIP3 H127001 10.682 6.086 9.357 1.8789 0.3516 1.0287 +71798TIP3 H227002 10.723 6.033 9.492 -2.5434 -1.5009 1.8060 +71799TIP3 OH227003 1.330 7.528 7.821 -0.1353 0.1309 -0.0929 +71799TIP3 H127004 1.280 7.523 7.739 0.0406 0.0981 -0.1978 +71799TIP3 H227005 1.301 7.611 7.861 -0.7361 -0.1843 0.1508 +71800TIP3 OH227006 1.019 10.201 10.566 0.2419 -0.4768 0.1060 +71800TIP3 H127007 0.976 10.216 10.482 -2.7931 -0.3249 1.5370 +71800TIP3 H227008 1.017 10.106 10.577 -0.7170 -0.4038 0.6242 +71801TIP3 OH227009 4.809 3.233 12.720 -0.2318 0.0098 0.2612 +71801TIP3 H127010 4.731 3.186 12.689 0.2871 -0.3475 -0.5505 +71801TIP3 H227011 4.865 3.239 12.642 1.1320 -0.9309 1.1263 +71802TIP3 OH227012 5.315 3.032 8.692 -0.4909 0.2593 -0.1901 +71802TIP3 H127013 5.344 3.105 8.746 -0.9752 0.6761 -0.4855 +71802TIP3 H227014 5.280 3.074 8.613 -1.4458 -0.2563 -0.0475 +71803TIP3 OH227015 0.044 5.202 12.474 0.3233 0.0349 0.0428 +71803TIP3 H127016 0.065 5.126 12.420 -0.0709 -0.2558 0.2958 +71803TIP3 H227017 -0.006 5.259 12.415 -2.8368 -1.6445 0.8970 +71804TIP3 OH227018 8.313 9.684 9.861 -0.4052 -0.4388 0.6770 +71804TIP3 H127019 8.401 9.708 9.889 0.0308 -0.9290 -0.1940 +71804TIP3 H227020 8.307 9.590 9.881 -0.3283 -0.6440 -0.2025 +71805TIP3 OH227021 7.319 7.237 9.191 -0.0891 -0.1505 0.0149 +71805TIP3 H127022 7.303 7.293 9.115 1.0935 -2.1485 -1.8267 +71805TIP3 H227023 7.284 7.151 9.165 0.5561 -0.9443 1.6422 +71806TIP3 OH227024 3.979 11.056 12.438 0.1101 0.4100 0.2270 +71806TIP3 H127025 3.905 11.040 12.497 -0.2861 -1.1805 -0.6580 +71806TIP3 H227026 3.984 10.978 12.383 3.7734 -0.5584 1.6370 +71807TIP3 OH227027 7.926 8.567 12.214 0.6067 0.3647 0.0424 +71807TIP3 H127028 7.919 8.652 12.171 -0.3210 0.4753 0.3868 +71807TIP3 H227029 8.019 8.560 12.238 0.5385 1.6484 0.7642 +71808TIP3 OH227030 9.405 1.355 9.850 -0.0429 0.0545 0.0254 +71808TIP3 H127031 9.361 1.400 9.778 -1.2143 0.0734 0.7369 +71808TIP3 H227032 9.359 1.383 9.929 0.2548 -1.1263 0.6453 +71809TIP3 OH227033 3.572 10.591 12.097 -0.1467 0.2918 -0.0476 +71809TIP3 H127034 3.575 10.647 12.019 0.1634 -0.1556 -0.3632 +71809TIP3 H227035 3.518 10.640 12.159 -2.6905 -0.5235 -1.4855 +71810TIP3 OH227036 11.531 8.142 9.707 0.5332 -0.2368 0.5925 +71810TIP3 H127037 11.523 8.083 9.632 -1.1520 0.4010 0.2279 +71810TIP3 H227038 11.442 8.148 9.742 0.8451 1.3306 1.2025 +71811TIP3 OH227039 8.055 8.001 10.353 -0.2504 -0.0029 -0.3915 +71811TIP3 H127040 8.111 8.069 10.315 -1.3425 0.6524 -0.8679 +71811TIP3 H227041 8.077 8.000 10.446 1.0276 -0.2333 -0.6810 +71812TIP3 OH227042 1.300 9.515 13.546 0.4590 0.4235 -0.1844 +71812TIP3 H127043 1.256 9.439 13.508 -1.9953 1.2695 0.7985 +71812TIP3 H227044 1.314 9.491 13.638 0.3119 0.8954 -0.0373 +71813TIP3 OH227045 1.390 6.538 7.443 0.0027 -0.2734 -0.6229 +71813TIP3 H127046 1.472 6.490 7.455 0.7295 0.8193 -0.9488 +71813TIP3 H227047 1.413 6.607 7.380 -1.0765 0.2832 -0.4210 +71814TIP3 OH227048 3.967 3.851 12.435 -0.2200 0.6349 0.2010 +71814TIP3 H127049 3.898 3.787 12.421 1.0813 -1.1893 1.6378 +71814TIP3 H227050 3.952 3.885 12.523 1.2906 -0.6413 1.0094 +71815TIP3 OH227051 0.347 8.200 12.397 -0.3274 0.0992 -0.5964 +71815TIP3 H127052 0.384 8.289 12.404 0.8297 -0.3586 -0.6842 +71815TIP3 H227053 0.404 8.155 12.336 -0.9694 -0.6924 -0.6262 +71816TIP3 OH227054 0.820 7.274 8.563 -0.9139 0.0984 0.0341 +71816TIP3 H127055 0.820 7.244 8.472 -0.2275 0.1204 0.0253 +71816TIP3 H227056 0.752 7.222 8.605 -2.4197 1.2572 -0.8646 +71817TIP3 OH227057 0.376 8.031 8.732 -0.4571 0.0739 -0.3902 +71817TIP3 H127058 0.459 7.998 8.767 -0.5596 0.8794 0.6754 +71817TIP3 H227059 0.385 8.126 8.733 -1.3404 0.1715 -0.3676 +71818TIP3 OH227060 0.677 9.230 14.569 0.0004 0.2692 0.1231 +71818TIP3 H127061 0.635 9.190 14.645 -1.5318 -1.6314 -1.5998 +71818TIP3 H227062 0.747 9.170 14.546 1.5596 1.6905 0.9391 +71819TIP3 OH227063 6.116 2.539 9.911 -0.5011 0.4159 0.0267 +71819TIP3 H127064 6.093 2.488 9.833 2.3152 1.0697 -1.3677 +71819TIP3 H227065 6.032 2.570 9.944 -1.8381 0.2898 -2.8975 +71820TIP3 OH227066 8.071 8.986 14.981 -0.0167 -0.1331 -0.1366 +71820TIP3 H127067 8.010 9.053 14.950 0.5369 1.5095 2.0783 +71820TIP3 H227068 8.145 9.035 15.016 -0.4709 -1.6593 3.4527 +71821TIP3 OH227069 2.183 10.763 15.848 0.2535 0.8637 -0.8130 +71821TIP3 H127070 2.159 10.741 15.758 -1.6192 0.5779 -0.2888 +71821TIP3 H227071 2.160 10.855 15.857 -0.3960 0.6713 -0.3939 +71822TIP3 OH227072 6.430 0.105 14.500 -0.5684 -0.2389 0.0405 +71822TIP3 H127073 6.507 0.155 14.473 -0.6153 -0.2902 -0.1862 +71822TIP3 H227074 6.410 0.049 14.425 -0.3669 -0.7700 0.3773 +71823TIP3 OH227075 5.146 5.527 13.058 -0.5262 0.4530 0.6570 +71823TIP3 H127076 5.112 5.617 13.058 -0.7531 0.4101 2.6962 +71823TIP3 H227077 5.113 5.489 13.139 -0.5482 -1.5467 -0.2245 +71824TIP3 OH227078 6.415 3.128 14.737 0.7057 -0.0411 0.3551 +71824TIP3 H127079 6.418 3.046 14.688 0.9235 0.5915 -0.7239 +71824TIP3 H227080 6.352 3.111 14.808 0.9388 -1.2083 0.3026 +71825TIP3 OH227081 8.283 7.807 10.405 -0.4021 0.2489 0.3732 +71825TIP3 H127082 8.254 7.825 10.316 -0.7189 -0.0265 0.4176 +71825TIP3 H227083 8.277 7.892 10.450 -0.5896 0.3133 0.2272 +71826TIP3 OH227084 6.630 1.594 14.710 0.2147 -0.0401 -0.3161 +71826TIP3 H127085 6.597 1.679 14.681 -1.7292 -1.1846 -1.7071 +71826TIP3 H227086 6.554 1.550 14.748 0.5408 -2.0207 -1.7614 +71827TIP3 OH227087 9.236 6.376 8.056 -0.1767 -0.0123 -0.1133 +71827TIP3 H127088 9.167 6.309 8.046 0.6578 -0.7781 -0.9646 +71827TIP3 H227089 9.256 6.376 8.149 -1.6418 0.5514 0.2301 +71828TIP3 OH227090 6.063 5.756 15.329 0.1108 -0.5407 0.1376 +71828TIP3 H127091 5.996 5.699 15.289 0.2112 -0.2563 -0.4501 +71828TIP3 H227092 6.103 5.702 15.396 -0.5720 -0.7855 0.3572 +71829TIP3 OH227093 9.388 1.228 11.260 0.1687 -0.4081 -0.0315 +71829TIP3 H127094 9.436 1.173 11.322 0.7291 -0.2657 -0.3253 +71829TIP3 H227095 9.313 1.261 11.309 1.1472 0.5123 0.8843 +71830TIP3 OH227096 8.797 11.690 8.788 -0.1972 -0.4285 -0.4429 +71830TIP3 H127097 8.731 11.755 8.810 0.0832 -0.6071 1.0279 +71830TIP3 H227098 8.756 11.636 8.720 -1.8298 -0.9095 0.8446 +71831TIP3 OH227099 7.315 9.205 8.320 0.3512 -0.3986 -0.5621 +71831TIP3 H127100 7.283 9.193 8.231 0.3990 1.3955 -0.8572 +71831TIP3 H227101 7.236 9.209 8.374 0.2046 0.6870 -0.8383 +71832TIP3 OH227102 0.423 4.863 8.834 -0.3807 0.0578 0.6510 +71832TIP3 H127103 0.461 4.919 8.766 -0.2329 0.7468 1.2924 +71832TIP3 H227104 0.456 4.899 8.916 2.1134 -2.6582 1.0559 +71833TIP3 OH227105 4.275 0.056 10.874 -0.3952 0.4289 0.0680 +71833TIP3 H127106 4.318 -0.018 10.831 -0.0315 1.2729 -1.0700 +71833TIP3 H227107 4.263 0.027 10.965 -0.2003 -0.9866 -0.3271 +71834TIP3 OH227108 4.237 9.494 14.459 0.0050 0.2310 0.0235 +71834TIP3 H127109 4.148 9.467 14.437 -0.0165 0.3209 0.0007 +71834TIP3 H227110 4.291 9.455 14.390 0.0317 -0.1683 0.2672 +71835TIP3 OH227111 6.614 7.682 16.786 0.0611 -0.4898 -0.0502 +71835TIP3 H127112 6.522 7.701 16.803 0.4386 -0.5180 2.2509 +71835TIP3 H227113 6.630 7.598 16.828 1.0066 -0.7737 -0.9336 +71836TIP3 OH227114 8.837 1.614 12.063 0.2160 -0.3750 0.1102 +71836TIP3 H127115 8.751 1.601 12.103 0.2608 0.1006 0.3733 +71836TIP3 H227116 8.881 1.676 12.122 0.4473 -0.0095 -0.4451 +71837TIP3 OH227117 0.991 2.152 12.010 0.7496 -0.2799 -0.3361 +71837TIP3 H127118 1.053 2.081 11.995 1.1816 -0.1707 0.8651 +71837TIP3 H227119 0.910 2.122 11.970 1.4898 -0.5285 -1.7242 +71838TIP3 OH227120 4.689 9.952 13.165 -0.0679 -0.2313 0.7845 +71838TIP3 H127121 4.738 10.025 13.203 0.1434 -0.6187 1.2724 +71838TIP3 H227122 4.675 9.977 13.074 3.4932 -1.2783 -0.2509 +71839TIP3 OH227123 3.880 10.824 14.036 -0.1456 0.1693 0.0831 +71839TIP3 H127124 3.875 10.841 14.130 0.5611 -0.5435 0.2550 +71839TIP3 H227125 3.843 10.737 14.025 1.0471 -0.3385 -0.1006 +71840TIP3 OH227126 6.075 11.437 14.874 -0.0185 -0.2610 0.4281 +71840TIP3 H127127 6.091 11.392 14.791 -0.6171 0.2489 0.0215 +71840TIP3 H227128 6.013 11.380 14.920 -0.5787 0.0069 0.0234 +71841TIP3 OH227129 0.905 9.175 11.241 0.5287 0.8663 0.0351 +71841TIP3 H127130 0.828 9.215 11.202 -0.3560 -0.8758 -0.0869 +71841TIP3 H227131 0.910 9.214 11.329 -2.4034 -1.2004 1.2965 +71842TIP3 OH227132 4.161 6.127 10.900 0.4795 0.3297 -0.0782 +71842TIP3 H127133 4.214 6.206 10.912 -1.3961 1.6060 0.3655 +71842TIP3 H227134 4.087 6.139 10.959 0.5241 -2.1774 0.5661 +71843TIP3 OH227135 1.255 5.154 12.450 -0.3891 -0.0740 0.5943 +71843TIP3 H127136 1.322 5.211 12.487 -1.0509 0.8717 0.3747 +71843TIP3 H227137 1.201 5.212 12.396 -1.5149 -0.7625 0.9361 +71844TIP3 OH227138 3.191 9.738 8.744 -0.6499 -0.1136 -0.1871 +71844TIP3 H127139 3.213 9.820 8.788 0.1112 0.4037 -1.4707 +71844TIP3 H227140 3.095 9.737 8.744 -0.6711 0.1818 0.8785 +71845TIP3 OH227141 7.224 11.181 12.530 -0.4368 -0.9919 0.5066 +71845TIP3 H127142 7.290 11.127 12.575 -0.0217 -1.1698 -0.2859 +71845TIP3 H227143 7.215 11.258 12.585 -0.5055 -1.5492 1.2878 +71846TIP3 OH227144 4.658 10.041 12.900 0.4130 0.5860 -0.3926 +71846TIP3 H127145 4.646 10.130 12.934 1.6836 0.5999 0.0583 +71846TIP3 H227146 4.616 10.042 12.814 -2.0144 0.8341 0.6896 +71847TIP3 OH227147 8.566 6.540 9.098 0.1167 -0.1090 -0.1408 +71847TIP3 H127148 8.652 6.513 9.068 -0.1346 0.2730 -1.2689 +71847TIP3 H227149 8.506 6.509 9.030 -0.8923 -1.9904 1.4982 +71848TIP3 OH227150 7.559 7.504 14.339 -0.0907 0.3277 -0.5641 +71848TIP3 H127151 7.533 7.564 14.409 1.3584 1.6015 -1.0498 +71848TIP3 H227152 7.544 7.554 14.258 2.0132 0.4508 -0.9368 +71849TIP3 OH227153 2.220 10.850 8.503 0.1511 -0.1338 -0.3761 +71849TIP3 H127154 2.256 10.864 8.590 1.1316 0.3313 -0.8296 +71849TIP3 H227155 2.267 10.773 8.470 -0.4997 -0.5484 -0.3528 +71850TIP3 OH227156 6.504 5.320 12.252 0.8097 0.1000 -0.3383 +71850TIP3 H127157 6.500 5.400 12.304 -0.7601 0.2119 -0.5620 +71850TIP3 H227158 6.466 5.344 12.168 -0.8582 -1.1327 -0.0004 +71851TIP3 OH227159 6.544 5.442 9.103 -0.4060 -0.2786 -0.4137 +71851TIP3 H127160 6.488 5.516 9.128 1.9798 1.2213 0.7666 +71851TIP3 H227161 6.487 5.366 9.112 -1.9799 1.0366 1.7992 +71852TIP3 OH227162 0.952 10.738 12.651 0.2500 -0.0381 -0.6847 +71852TIP3 H127163 0.950 10.833 12.640 1.5625 0.1439 0.3625 +71852TIP3 H227164 0.986 10.725 12.740 -0.0774 -1.4889 -0.7434 +71853TIP3 OH227165 6.968 10.081 12.256 0.0469 0.0978 -0.5117 +71853TIP3 H127166 6.931 10.168 12.273 0.7362 0.5850 -1.3830 +71853TIP3 H227167 6.936 10.059 12.168 -2.3184 -1.7343 0.6734 +71854TIP3 OH227168 4.309 6.363 9.530 -0.3436 0.1873 -0.1748 +71854TIP3 H127169 4.218 6.347 9.508 -0.7201 1.5203 0.2848 +71854TIP3 H227170 4.353 6.278 9.519 -1.9387 -0.8606 1.1784 +71855TIP3 OH227171 6.735 11.566 12.502 0.1634 0.3973 -0.1668 +71855TIP3 H127172 6.657 11.603 12.461 1.6138 0.8982 -2.6855 +71855TIP3 H227173 6.785 11.529 12.429 1.3527 -1.7537 1.6098 +71856TIP3 OH227174 4.542 9.604 10.159 -0.2534 -0.4529 0.0721 +71856TIP3 H127175 4.637 9.602 10.167 -0.1526 -1.1838 -1.0803 +71856TIP3 H227176 4.520 9.696 10.148 0.5276 -0.4447 -1.7180 +71857TIP3 OH227177 9.639 0.049 11.923 0.2215 0.7067 0.3090 +71857TIP3 H127178 9.571 0.115 11.938 0.0891 0.7813 -0.5706 +71857TIP3 H227179 9.721 0.098 11.930 0.1914 0.6172 1.3674 +71858TIP3 OH227180 5.580 0.948 14.278 -0.1588 -0.0066 -0.2469 +71858TIP3 H127181 5.485 0.955 14.282 -0.2360 -1.0591 0.1777 +71858TIP3 H227182 5.597 0.895 14.200 -0.1566 -2.9079 1.6013 +71859TIP3 OH227183 6.231 11.482 7.854 0.0631 0.7483 -0.0254 +71859TIP3 H127184 6.294 11.471 7.783 -0.8425 0.5316 -0.8169 +71859TIP3 H227185 6.146 11.486 7.810 -0.5889 -0.1758 1.1058 +71860TIP3 OH227186 2.803 1.094 9.815 -0.0347 -0.3025 -0.0359 +71860TIP3 H127187 2.751 1.113 9.894 -0.1856 1.1440 -0.4502 +71860TIP3 H227188 2.885 1.141 9.829 0.2741 -0.7412 -0.3725 +71861TIP3 OH227189 6.575 0.714 10.267 -0.9660 -0.2234 0.0277 +71861TIP3 H127190 6.481 0.714 10.251 -0.9263 1.0875 -0.3358 +71861TIP3 H227191 6.584 0.695 10.361 -1.6348 0.1658 0.1784 +71862TIP3 OH227192 1.672 2.405 9.053 -0.2732 0.2787 -1.2694 +71862TIP3 H127193 1.625 2.421 9.135 0.3716 1.0610 -1.0412 +71862TIP3 H227194 1.754 2.363 9.080 -0.6625 -0.7385 -1.6355 +71863TIP3 OH227195 4.290 11.041 14.096 0.6435 -0.4512 -0.1776 +71863TIP3 H127196 4.238 10.962 14.084 -1.8955 1.1635 -0.3861 +71863TIP3 H227197 4.257 11.103 14.030 2.1862 0.9740 0.3059 +71864TIP3 OH227198 5.238 7.062 9.761 -0.0890 0.0793 -0.5418 +71864TIP3 H127199 5.147 7.036 9.776 -0.6688 0.9142 -2.3351 +71864TIP3 H227200 5.250 7.141 9.814 -0.9111 0.8704 -1.5260 +71865TIP3 OH227201 6.665 10.028 14.246 0.0175 -0.1124 -0.3753 +71865TIP3 H127202 6.603 9.998 14.180 0.0937 0.6159 -0.7907 +71865TIP3 H227203 6.693 10.115 14.215 1.8013 -0.7191 -0.6126 +71866TIP3 OH227204 9.542 1.824 11.896 -0.1957 -0.0762 -0.3237 +71866TIP3 H127205 9.562 1.856 11.984 -0.8356 -0.6416 0.0442 +71866TIP3 H227206 9.605 1.868 11.839 0.3249 0.1868 0.4358 +71867TIP3 OH227207 6.389 3.101 9.210 0.4366 0.3660 0.3318 +71867TIP3 H127208 6.303 3.138 9.229 0.3900 1.4299 -1.6570 +71867TIP3 H227209 6.450 3.172 9.227 0.9073 -0.2467 1.2996 +71868TIP3 OH227210 7.285 5.241 7.399 0.0644 -0.2464 0.8284 +71868TIP3 H127211 7.270 5.307 7.332 2.4182 -0.4179 0.0407 +71868TIP3 H227212 7.340 5.285 7.464 2.7167 -1.6549 -0.3131 +71869TIP3 OH227213 7.006 2.155 15.216 0.0654 0.3988 -0.0846 +71869TIP3 H127214 7.024 2.124 15.126 0.3862 1.7510 -0.5089 +71869TIP3 H227215 6.911 2.151 15.224 0.0214 0.4023 -0.5450 +71870TIP3 OH227216 4.504 11.520 7.819 -0.5827 -0.0996 0.1579 +71870TIP3 H127217 4.538 11.497 7.732 0.2947 2.2299 -0.1809 +71870TIP3 H227218 4.573 11.493 7.879 0.7904 2.1558 -0.2991 +71871TIP3 OH227219 7.670 0.082 14.213 -0.2323 0.2058 0.5582 +71871TIP3 H127220 7.643 0.067 14.303 0.0427 -0.5852 0.5167 +71871TIP3 H227221 7.638 0.005 14.165 -2.2688 1.5784 -0.4381 +71872TIP3 OH227222 6.041 0.785 12.779 -0.2212 0.0739 0.1463 +71872TIP3 H127223 5.979 0.755 12.713 -0.2222 0.0941 0.1377 +71872TIP3 H227224 6.116 0.817 12.730 -0.8098 1.4257 0.0875 +71873TIP3 OH227225 3.526 2.765 14.527 0.3956 0.1031 0.0288 +71873TIP3 H127226 3.567 2.842 14.568 1.6660 0.5552 -1.9810 +71873TIP3 H227227 3.577 2.749 14.448 -0.4235 -2.2686 -0.1141 +71874TIP3 OH227228 7.133 3.005 15.427 -0.0029 0.7635 0.6419 +71874TIP3 H127229 7.154 2.930 15.482 1.8661 0.6825 -0.0890 +71874TIP3 H227230 7.062 2.975 15.370 -0.8269 0.3255 1.8674 +71875TIP3 OH227231 7.644 10.263 12.366 -0.4034 -0.1843 -0.0837 +71875TIP3 H127232 7.680 10.232 12.283 0.1971 -1.6481 0.6866 +71875TIP3 H227233 7.621 10.354 12.350 0.1274 -0.3120 -1.7161 +71876TIP3 OH227234 11.535 7.617 10.379 0.2050 -0.1708 0.0030 +71876TIP3 H127235 11.627 7.643 10.385 -0.3264 1.5675 1.3716 +71876TIP3 H227236 11.536 7.522 10.390 1.6940 0.0507 2.4993 +71877TIP3 OH227237 10.439 5.752 10.451 0.0392 0.0029 0.1399 +71877TIP3 H127238 10.438 5.763 10.355 1.7070 0.5347 0.1598 +71877TIP3 H227239 10.347 5.739 10.474 -0.2760 -1.4942 -1.6831 +71878TIP3 OH227240 1.448 8.964 14.585 -0.1258 0.0468 -0.0720 +71878TIP3 H127241 1.533 8.971 14.541 0.9746 -0.8696 1.8066 +71878TIP3 H227242 1.457 9.017 14.664 -1.0782 -0.6142 0.4937 +71879TIP3 OH227243 0.793 2.890 12.982 0.2393 0.0253 0.2339 +71879TIP3 H127244 0.744 2.971 12.994 0.4516 0.1629 0.1711 +71879TIP3 H227245 0.728 2.828 12.948 0.2568 0.3987 -0.5150 +71880TIP3 OH227246 7.164 2.310 13.926 -0.1526 -0.8337 -0.2510 +71880TIP3 H127247 7.097 2.378 13.933 0.5318 -0.2074 0.4612 +71880TIP3 H227248 7.116 2.231 13.900 -1.1840 -0.4303 0.3724 +71881TIP3 OH227249 1.702 2.757 9.143 -0.2884 -0.1509 0.0615 +71881TIP3 H127250 1.647 2.697 9.194 -0.5030 0.8964 1.1207 +71881TIP3 H227251 1.640 2.804 9.087 -0.2553 -0.1825 -0.0011 +71882TIP3 OH227252 6.367 7.645 15.394 -0.0100 0.9005 -0.3556 +71882TIP3 H127253 6.334 7.698 15.467 -0.3759 0.0648 0.1058 +71882TIP3 H227254 6.288 7.606 15.356 0.1568 1.5254 -1.3590 +71883TIP3 OH227255 1.237 9.762 12.314 -0.6284 0.3814 -0.4588 +71883TIP3 H127256 1.217 9.669 12.301 0.7061 0.0264 -0.1151 +71883TIP3 H227257 1.263 9.794 12.228 -2.5468 0.8529 -0.9153 +71884TIP3 OH227258 2.877 7.865 9.622 0.0524 0.1157 0.0740 +71884TIP3 H127259 2.853 7.814 9.545 1.0296 -1.2974 0.6519 +71884TIP3 H227260 2.973 7.870 9.618 0.0125 1.4392 0.3412 +71885TIP3 OH227261 6.601 6.239 13.227 -0.2654 -0.1704 -1.2167 +71885TIP3 H127262 6.563 6.151 13.229 -1.8268 0.4749 -1.5724 +71885TIP3 H227263 6.528 6.297 13.206 0.5987 1.3032 -0.3322 +71886TIP3 OH227264 8.883 2.378 13.869 0.2521 0.2577 -0.0745 +71886TIP3 H127265 8.835 2.381 13.785 0.1370 0.0841 -0.0153 +71886TIP3 H227266 8.850 2.453 13.917 0.8192 0.7575 -0.4532 +71887TIP3 OH227267 1.284 5.607 10.871 0.2273 0.2408 0.3401 +71887TIP3 H127268 1.310 5.654 10.950 -1.5806 0.8718 0.6019 +71887TIP3 H227269 1.195 5.637 10.853 0.3479 -0.4054 -1.5565 +71888TIP3 OH227270 10.993 8.147 11.754 -0.2068 0.4912 0.1547 +71888TIP3 H127271 10.981 8.148 11.659 0.6997 -0.3091 0.0144 +71888TIP3 H227272 11.087 8.157 11.766 -0.1854 -0.5342 0.9293 +71889TIP3 OH227273 7.443 7.526 7.913 -0.4240 -0.8168 -0.1383 +71889TIP3 H127274 7.404 7.601 7.958 -0.8837 -3.0158 3.5179 +71889TIP3 H227275 7.369 7.481 7.872 -0.6762 -1.0312 0.5336 +71890TIP3 OH227276 9.988 8.077 11.913 0.3535 0.2909 0.4339 +71890TIP3 H127277 10.036 8.156 11.887 2.1264 -0.5901 0.9101 +71890TIP3 H227278 9.921 8.109 11.973 -0.1541 1.6385 -0.7659 +71891TIP3 OH227279 5.772 8.076 9.900 -0.3268 -0.6493 0.3142 +71891TIP3 H127280 5.681 8.054 9.917 -0.4382 -0.9504 -0.6073 +71891TIP3 H227281 5.816 7.991 9.891 -0.1765 -0.5111 -0.3303 +71892TIP3 OH227282 10.913 3.912 8.937 0.1875 -0.5918 -0.3663 +71892TIP3 H127283 10.950 3.958 9.013 0.2359 -0.7904 -0.2679 +71892TIP3 H227284 10.979 3.922 8.869 0.1575 -0.4377 -0.3733 +71893TIP3 OH227285 9.805 3.777 12.419 -0.5670 0.2250 0.0283 +71893TIP3 H127286 9.765 3.782 12.332 -1.9684 -0.2980 0.6151 +71893TIP3 H227287 9.839 3.688 12.425 1.5780 0.9331 -0.8098 +71894TIP3 OH227288 6.047 10.790 15.683 -0.2539 0.1328 0.1261 +71894TIP3 H127289 6.132 10.786 15.725 -0.5436 0.8922 0.8237 +71894TIP3 H227290 5.984 10.791 15.756 -0.9456 -1.8963 -0.3906 +71895TIP3 OH227291 7.724 6.203 12.369 0.2758 1.1847 0.0752 +71895TIP3 H127292 7.811 6.240 12.353 0.5314 0.8346 0.6097 +71895TIP3 H227293 7.663 6.271 12.340 0.7238 1.3316 -0.5523 +71896TIP3 OH227294 10.312 7.274 7.487 0.2651 -0.0797 0.6052 +71896TIP3 H127295 10.378 7.222 7.442 -0.7694 1.2243 -2.7077 +71896TIP3 H227296 10.250 7.210 7.521 1.3290 -1.1598 0.5694 +71897TIP3 OH227297 8.443 3.746 11.208 -0.0806 -0.2123 -0.0298 +71897TIP3 H127298 8.510 3.683 11.183 -0.1259 0.3057 -1.5511 +71897TIP3 H227299 8.492 3.819 11.246 0.1632 -0.1595 -0.4424 +71898TIP3 OH227300 1.138 11.184 15.562 0.2619 -0.2381 -0.7527 +71898TIP3 H127301 1.221 11.207 15.603 0.2383 1.0366 -1.3689 +71898TIP3 H227302 1.120 11.256 15.501 -1.3312 -0.4362 -0.5741 +71899TIP3 OH227303 8.419 11.475 9.680 -0.2537 -0.1618 1.0639 +71899TIP3 H127304 8.466 11.394 9.662 -0.1069 0.3048 -0.8111 +71899TIP3 H227305 8.428 11.487 9.775 0.9348 -1.5758 1.1701 +71900TIP3 OH227306 7.859 0.631 13.977 -0.3143 0.0395 0.3606 +71900TIP3 H127307 7.773 0.590 13.989 -0.1552 -2.0669 -3.8227 +71900TIP3 H227308 7.849 0.685 13.899 2.1808 -0.6345 -0.5158 +71901TIP3 OH227309 10.234 10.093 12.722 -0.2683 0.7292 -0.6323 +71901TIP3 H127310 10.311 10.107 12.776 0.5216 -0.5903 -1.3518 +71901TIP3 H227311 10.225 9.997 12.718 -2.0707 0.8541 -0.3917 +71902TIP3 OH227312 7.625 0.704 8.518 -0.3403 -0.1723 0.1645 +71902TIP3 H127313 7.698 0.728 8.575 0.7693 1.5983 -1.8507 +71902TIP3 H227314 7.617 0.777 8.457 -1.1226 -2.1261 -2.2710 +71903TIP3 OH227315 0.178 10.114 13.122 0.0619 -0.4210 0.2942 +71903TIP3 H127316 0.122 10.173 13.072 -1.8655 -0.3408 2.3531 +71903TIP3 H227317 0.121 10.040 13.144 0.8611 -0.5756 2.0451 +71904TIP3 OH227318 8.041 0.200 14.050 -0.1300 0.3225 0.3500 +71904TIP3 H127319 8.091 0.266 14.002 -0.6954 1.0830 0.7699 +71904TIP3 H227320 8.042 0.231 14.141 0.4723 -0.8096 0.7513 +71905TIP3 OH227321 7.605 4.527 8.409 0.2990 -0.0534 -0.2433 +71905TIP3 H127322 7.688 4.492 8.377 0.7051 0.0592 0.6603 +71905TIP3 H227323 7.579 4.592 8.344 0.3537 -0.8752 -1.1010 +71906TIP3 OH227324 11.233 4.457 9.932 0.2526 0.7472 0.0023 +71906TIP3 H127325 11.209 4.507 9.854 -1.1543 1.1187 0.6470 +71906TIP3 H227326 11.246 4.368 9.899 -0.2097 0.9204 -0.6914 +71907TIP3 OH227327 7.341 1.135 14.185 0.2832 0.1610 0.1828 +71907TIP3 H127328 7.325 1.048 14.224 0.2245 -0.1483 -0.5093 +71907TIP3 H227329 7.435 1.148 14.193 0.1880 0.3921 1.0139 +71908TIP3 OH227330 1.492 5.222 12.571 0.0593 0.6688 0.4844 +71908TIP3 H127331 1.526 5.303 12.609 -2.5807 3.1878 -2.0858 +71908TIP3 H227332 1.521 5.223 12.480 -0.3912 -1.0609 0.2842 +71909TIP3 OH227333 0.644 11.113 9.931 -0.5331 -0.2308 1.0357 +71909TIP3 H127334 0.595 11.195 9.930 0.5033 0.4050 -0.5821 +71909TIP3 H227335 0.726 11.135 9.975 -0.0920 -0.2862 0.2563 +71910TIP3 OH227336 5.426 4.719 13.083 -0.0715 -0.0704 -0.1279 +71910TIP3 H127337 5.452 4.629 13.105 2.0679 -0.0275 -2.0707 +71910TIP3 H227338 5.347 4.734 13.134 -0.9010 -3.2968 -0.2341 +71911TIP3 OH227339 9.688 2.160 13.205 -0.5205 -0.0456 0.4073 +71911TIP3 H127340 9.599 2.177 13.174 -0.0543 -1.0671 -1.5941 +71911TIP3 H227341 9.688 2.068 13.231 -0.3340 0.2616 1.5963 +71912TIP3 OH227342 9.333 4.133 13.514 -0.3316 -0.0984 0.7824 +71912TIP3 H127343 9.242 4.118 13.541 -0.0453 0.1155 1.9407 +71912TIP3 H227344 9.378 4.159 13.595 1.1110 -1.7433 0.5686 +71913TIP3 OH227345 0.607 3.977 11.174 -0.0003 0.1178 0.2049 +71913TIP3 H127346 0.614 3.891 11.216 -0.9428 0.0523 0.2625 +71913TIP3 H227347 0.595 3.957 11.081 1.8577 0.2576 -0.1057 +71914TIP3 OH227348 5.664 3.535 12.200 0.0543 -0.0169 0.1310 +71914TIP3 H127349 5.616 3.484 12.265 -0.9056 0.2342 -0.3711 +71914TIP3 H227350 5.596 3.579 12.149 0.8242 0.4653 -0.4942 +71915TIP3 OH227351 9.399 4.515 13.202 0.0879 0.2489 -0.2829 +71915TIP3 H127352 9.437 4.564 13.128 1.2282 2.0948 1.4162 +71915TIP3 H227353 9.472 4.503 13.262 -0.0815 -3.9462 -0.6722 +71916TIP3 OH227354 3.470 0.074 10.931 0.8948 0.3019 0.2436 +71916TIP3 H127355 3.379 0.101 10.921 -0.1579 -2.7249 0.6954 +71916TIP3 H227356 3.498 0.050 10.842 0.4624 -0.8858 0.4061 +71917TIP3 OH227357 7.430 4.298 8.727 0.1306 0.2907 0.1109 +71917TIP3 H127358 7.343 4.319 8.761 -0.4230 -3.0345 1.1267 +71917TIP3 H227359 7.424 4.312 8.633 -0.9977 1.5873 0.3542 +71918TIP3 OH227360 6.962 0.608 10.900 0.2115 0.0492 1.0807 +71918TIP3 H127361 6.930 0.694 10.927 -0.3085 0.0073 0.6080 +71918TIP3 H227362 6.992 0.620 10.810 0.6632 -0.1386 1.1979 +71919TIP3 OH227363 2.143 6.421 13.742 0.2683 -0.3305 0.3146 +71919TIP3 H127364 2.193 6.422 13.660 -0.5221 0.9397 -0.1646 +71919TIP3 H227365 2.072 6.359 13.726 -0.6923 0.9386 -0.4757 +71920TIP3 OH227366 6.108 0.743 9.447 -0.8959 -0.3930 0.2698 +71920TIP3 H127367 6.132 0.715 9.536 -0.5919 0.0299 0.3232 +71920TIP3 H227368 6.177 0.804 9.422 -1.6591 0.4921 0.2449 +71921TIP3 OH227369 8.985 9.484 9.917 -0.4962 0.3143 0.0779 +71921TIP3 H127370 9.012 9.404 9.872 -1.5791 0.3811 -0.7317 +71921TIP3 H227371 8.907 9.459 9.967 -0.2168 0.6167 0.6749 +71922TIP3 OH227372 10.810 3.684 15.261 -0.3874 -0.2706 0.4795 +71922TIP3 H127373 10.769 3.770 15.273 -2.0545 -0.9386 -0.1827 +71922TIP3 H227374 10.803 3.667 15.167 -1.4367 -1.7331 0.7804 +71923TIP3 OH227375 8.421 3.268 11.491 -0.1298 0.3004 -0.9535 +71923TIP3 H127376 8.499 3.213 11.482 0.4927 1.0895 -0.4815 +71923TIP3 H227377 8.448 3.338 11.549 -1.3822 0.2668 -0.3148 +71924TIP3 OH227378 6.240 7.257 10.413 -0.0472 -0.2338 0.2228 +71924TIP3 H127379 6.218 7.251 10.506 0.3091 0.4858 0.3670 +71924TIP3 H227380 6.172 7.208 10.368 -0.6379 0.0283 0.8137 +71925TIP3 OH227381 4.086 10.781 7.942 -0.0293 0.0932 0.4433 +71925TIP3 H127382 4.022 10.829 7.889 -0.8357 -2.8822 -1.5181 +71925TIP3 H227383 4.048 10.782 8.031 -1.3527 0.7665 -0.0898 +71926TIP3 OH227384 10.020 11.651 8.451 0.2615 -0.1208 -0.2826 +71926TIP3 H127385 10.082 11.713 8.412 -0.3792 -0.2343 -1.5091 +71926TIP3 H227386 10.035 11.569 8.403 -0.2023 -0.4003 0.0468 +71927TIP3 OH227387 11.180 10.378 10.741 0.2471 -0.3028 -0.4191 +71927TIP3 H127388 11.085 10.367 10.738 0.3595 -1.5906 0.1737 +71927TIP3 H227389 11.193 10.463 10.784 -0.6252 -0.8292 0.9446 +71928TIP3 OH227390 5.903 8.933 9.386 -0.2792 -0.0110 -0.6598 +71928TIP3 H127391 5.873 9.016 9.348 2.0231 0.5388 -1.4186 +71928TIP3 H227392 5.901 8.948 9.480 0.0858 0.9088 -0.7851 +71929TIP3 OH227393 1.068 1.267 7.774 -0.5257 0.6753 0.3134 +71929TIP3 H127394 1.131 1.307 7.833 0.6196 -0.9734 0.2826 +71929TIP3 H227395 1.049 1.182 7.813 -0.1644 -0.2234 -1.3485 +71930TIP3 OH227396 8.013 3.402 10.672 0.1602 0.4046 -0.3598 +71930TIP3 H127397 8.080 3.394 10.605 0.9482 -1.2925 0.5531 +71930TIP3 H227398 8.051 3.360 10.749 0.0777 3.9053 1.8157 +71931TIP3 OH227399 11.459 9.921 7.730 -0.5287 0.2844 -0.5492 +71931TIP3 H127400 11.407 9.957 7.802 -0.0841 0.8234 -0.4882 +71931TIP3 H227401 11.545 9.906 7.769 -0.0775 1.2619 -1.1467 +71932TIP3 OH227402 2.683 4.764 13.340 0.1381 0.2748 0.2466 +71932TIP3 H127403 2.653 4.673 13.342 -1.5127 0.7639 -0.6329 +71932TIP3 H227404 2.660 4.799 13.426 -0.1997 0.1427 0.2129 +71933TIP3 OH227405 4.084 0.186 12.571 0.2659 -0.1013 -0.6187 +71933TIP3 H127406 4.091 0.273 12.531 -0.8764 0.6323 0.6890 +71933TIP3 H227407 4.174 0.155 12.579 0.6981 1.0709 -0.8462 +71934TIP3 OH227408 8.166 10.053 14.608 0.4766 -0.3776 0.1191 +71934TIP3 H127409 8.075 10.074 14.628 1.6940 3.0904 3.1539 +71934TIP3 H227410 8.176 10.076 14.516 -1.0939 2.3435 0.4981 +71935TIP3 OH227411 5.332 3.729 9.218 0.0667 0.1949 0.0269 +71935TIP3 H127412 5.386 3.809 9.212 1.6627 -0.9383 -1.6355 +71935TIP3 H227413 5.354 3.693 9.304 0.5054 0.7464 0.1565 +71936TIP3 OH227414 0.200 0.519 10.206 -0.4179 -0.3738 0.5956 +71936TIP3 H127415 0.272 0.580 10.226 -0.5908 -0.8893 3.2535 +71936TIP3 H227416 0.122 0.573 10.211 -0.3070 0.1579 -2.1590 +71937TIP3 OH227417 9.444 8.892 15.052 -0.1110 -0.1629 0.4589 +71937TIP3 H127418 9.520 8.833 15.058 -0.6164 -0.9876 -0.9596 +71937TIP3 H227419 9.418 8.888 14.960 -1.5430 0.5444 0.8170 +71938TIP3 OH227420 4.357 5.912 10.737 0.2531 -0.4343 -0.4625 +71938TIP3 H127421 4.436 5.945 10.695 0.3182 -0.3367 -0.2633 +71938TIP3 H227422 4.325 5.985 10.791 1.3101 -1.1943 1.2853 +71939TIP3 OH227423 6.616 7.384 16.435 0.1533 -0.3259 -0.2974 +71939TIP3 H127424 6.566 7.371 16.355 -0.8285 1.5292 -0.0403 +71939TIP3 H227425 6.666 7.464 16.419 0.8397 -0.5781 0.5146 +71940TIP3 OH227426 1.393 9.759 10.899 -0.0318 0.6580 -0.1297 +71940TIP3 H127427 1.484 9.742 10.874 -0.1193 1.0192 -0.7233 +71940TIP3 H227428 1.343 9.692 10.852 0.0357 -0.5172 1.3791 +71941TIP3 OH227429 1.836 3.424 10.034 0.1652 -0.0773 -0.2552 +71941TIP3 H127430 1.923 3.398 10.002 0.5498 0.5995 0.2171 +71941TIP3 H227431 1.777 3.404 9.961 1.0466 1.6116 -1.4993 +71942TIP3 OH227432 3.005 10.680 12.973 -0.6350 0.1475 -0.5543 +71942TIP3 H127433 2.972 10.713 12.890 -0.1794 0.7347 -0.5052 +71942TIP3 H227434 2.949 10.605 12.993 -1.9874 1.1737 -0.4284 +71943TIP3 OH227435 6.334 1.642 10.158 -0.5740 0.0251 -0.0335 +71943TIP3 H127436 6.283 1.691 10.222 -1.2003 -1.9999 1.1259 +71943TIP3 H227437 6.407 1.605 10.208 0.3697 0.4456 -1.0509 +71944TIP3 OH227438 11.546 2.312 7.357 0.0657 0.2983 0.2587 +71944TIP3 H127439 11.608 2.265 7.413 -0.3560 -0.9570 -0.2892 +71944TIP3 H227440 11.469 2.256 7.354 -0.7489 1.3814 0.1523 +71945TIP3 OH227441 0.284 10.753 9.744 -0.3813 -0.2116 0.2003 +71945TIP3 H127442 0.192 10.770 9.761 -0.9489 0.4657 -2.8967 +71945TIP3 H227443 0.317 10.714 9.825 -3.5500 -1.2461 1.1336 +71946TIP3 OH227444 9.962 10.955 10.012 0.2549 0.1600 0.5907 +71946TIP3 H127445 9.967 10.985 10.103 1.5856 -2.3939 1.4705 +71946TIP3 H227446 10.035 10.998 9.968 1.3362 -0.7118 1.4808 +71947TIP3 OH227447 0.753 2.004 15.466 -0.8771 0.6046 0.0930 +71947TIP3 H127448 0.712 2.079 15.423 0.4248 1.2352 -0.1120 +71947TIP3 H227449 0.842 2.034 15.485 -0.5897 -0.6179 0.7566 +71948TIP3 OH227450 3.834 5.608 11.794 -0.8830 -0.2303 0.2903 +71948TIP3 H127451 3.836 5.529 11.740 -0.9595 1.2352 -1.9521 +71948TIP3 H227452 3.765 5.662 11.755 -1.7558 0.4297 2.5838 +71949TIP3 OH227453 8.437 7.946 13.537 -0.9228 -0.1344 0.0908 +71949TIP3 H127454 8.366 7.914 13.481 -0.6983 0.8401 -0.7809 +71949TIP3 H227455 8.503 7.979 13.476 0.1504 -0.7211 0.8939 +71950TIP3 OH227456 7.603 8.011 10.231 0.0434 0.0723 -0.4355 +71950TIP3 H127457 7.586 8.053 10.315 -1.6419 0.4624 -0.9258 +71950TIP3 H227458 7.695 8.030 10.212 0.7090 -0.7644 1.6915 +71951TIP3 OH227459 2.748 9.364 14.300 0.0320 0.3471 -0.3535 +71951TIP3 H127460 2.802 9.286 14.289 1.1609 0.9779 0.4495 +71951TIP3 H227461 2.661 9.331 14.319 0.6143 -0.7240 0.5578 +71952TIP3 OH227462 0.823 11.220 8.041 0.1012 -0.0100 0.4209 +71952TIP3 H127463 0.888 11.284 8.070 -0.8967 0.9771 0.5198 +71952TIP3 H227464 0.825 11.226 7.945 -2.2666 2.6205 0.3979 +71953TIP3 OH227465 0.126 11.378 14.033 -0.7261 -0.2653 0.0317 +71953TIP3 H127466 0.198 11.355 13.974 -0.3191 1.2563 -0.0845 +71953TIP3 H227467 0.054 11.400 13.974 -0.3534 1.1484 0.0830 +71954TIP3 OH227468 3.949 2.759 11.656 0.3713 0.1169 -0.1154 +71954TIP3 H127469 3.873 2.815 11.641 2.0981 1.9370 -2.7770 +71954TIP3 H227470 3.940 2.733 11.748 -2.9183 1.0004 -0.0338 +71955TIP3 OH227471 7.077 9.190 9.582 -0.3493 -1.1318 -0.3803 +71955TIP3 H127472 7.032 9.201 9.499 -3.4037 -1.3611 1.0823 +71955TIP3 H227473 7.049 9.103 9.613 -1.5431 -0.0110 2.0153 +71956TIP3 OH227474 6.687 5.689 14.865 -0.2426 -0.6964 -0.2972 +71956TIP3 H127475 6.686 5.771 14.914 -0.0894 -1.1033 0.4048 +71956TIP3 H227476 6.653 5.624 14.927 1.5569 -1.5295 -0.1084 +71957TIP3 OH227477 2.262 8.359 15.197 -0.8000 -0.0966 0.3749 +71957TIP3 H127478 2.244 8.394 15.110 -1.0689 0.1903 0.5465 +71957TIP3 H227479 2.357 8.366 15.206 -0.5937 -1.4106 -0.4429 +71958TIP3 OH227480 3.345 5.374 9.311 -0.1811 0.6231 -0.4415 +71958TIP3 H127481 3.373 5.301 9.367 1.5006 1.9564 0.5340 +71958TIP3 H227482 3.269 5.340 9.264 -3.0443 -0.0595 4.0639 +71959TIP3 OH227483 11.153 6.863 11.697 0.4968 -0.2622 -0.1973 +71959TIP3 H127484 11.130 6.931 11.761 0.2613 -0.8965 0.3977 +71959TIP3 H227485 11.232 6.822 11.734 -0.2903 -1.3887 0.2718 +71960TIP3 OH227486 2.250 7.406 11.651 -0.1947 -0.2254 0.0176 +71960TIP3 H127487 2.296 7.445 11.577 -0.0193 0.5967 0.5549 +71960TIP3 H227488 2.242 7.476 11.715 1.6273 -1.4894 1.7280 +71961TIP3 OH227489 3.253 2.706 8.958 0.1991 -0.6654 0.1612 +71961TIP3 H127490 3.316 2.690 8.888 -0.9123 -0.9548 -0.8166 +71961TIP3 H227491 3.213 2.621 8.974 0.3626 -0.5728 1.0637 +71962TIP3 OH227492 7.779 8.297 9.963 -0.1424 -0.2275 -0.1970 +71962TIP3 H127493 7.844 8.291 10.033 0.2964 -1.1921 -0.6707 +71962TIP3 H227494 7.696 8.307 10.008 0.3772 1.8369 0.4136 +71963TIP3 OH227495 4.338 11.636 11.123 0.0320 0.2251 -0.4391 +71963TIP3 H127496 4.428 11.612 11.149 0.2672 1.6556 0.1637 +71963TIP3 H227497 4.305 11.686 11.197 -1.2057 -0.0967 -0.7563 +71964TIP3 OH227498 4.196 3.209 14.222 0.1019 -0.0184 0.2707 +71964TIP3 H127499 4.116 3.158 14.233 0.0759 -0.0838 -0.1932 +71964TIP3 H227500 4.251 3.185 14.297 0.1449 -0.8379 -0.0120 +71965TIP3 OH227501 6.104 4.376 11.079 0.0680 0.0689 0.0855 +71965TIP3 H127502 6.192 4.344 11.098 0.1951 -0.3400 -1.1065 +71965TIP3 H227503 6.115 4.470 11.062 0.5979 -0.2891 -1.8179 +71966TIP3 OH227504 9.251 3.554 14.918 -0.4802 0.2019 0.0817 +71966TIP3 H127505 9.176 3.554 14.977 0.3239 0.2262 1.1291 +71966TIP3 H227506 9.326 3.573 14.974 0.4138 -0.5481 -0.8074 +71967TIP3 OH227507 5.471 5.932 11.144 0.0124 0.2425 0.1594 +71967TIP3 H127508 5.565 5.925 11.131 0.2242 2.1955 0.3674 +71967TIP3 H227509 5.446 5.847 11.182 1.5155 -0.6220 -0.6777 +71968TIP3 OH227510 0.697 5.059 12.478 0.6276 -0.2503 0.4740 +71968TIP3 H127511 0.626 4.997 12.492 -0.6071 0.5399 -1.7238 +71968TIP3 H227512 0.762 5.010 12.428 -0.0748 -0.0022 -0.7306 +71969TIP3 OH227513 8.417 4.860 14.588 -0.2816 0.1357 -0.2221 +71969TIP3 H127514 8.387 4.950 14.602 -1.9261 -0.5018 0.6068 +71969TIP3 H227515 8.399 4.842 14.496 -2.1429 -0.0749 0.1448 +71970TIP3 OH227516 1.150 10.236 12.792 -0.2333 0.0415 0.2595 +71970TIP3 H127517 1.211 10.308 12.803 -1.1340 0.9076 -0.2576 +71970TIP3 H227518 1.064 10.278 12.788 -0.8130 -1.0959 0.3639 +71971TIP3 OH227519 8.494 3.559 12.046 -0.2717 0.1399 -0.2488 +71971TIP3 H127520 8.502 3.575 11.952 1.0340 -2.3030 -0.6472 +71971TIP3 H227521 8.419 3.500 12.054 0.4991 -0.8358 0.0301 +71972TIP3 OH227522 0.509 4.843 12.268 0.2779 -0.1205 0.4266 +71972TIP3 H127523 0.558 4.771 12.228 -1.0424 0.1455 -1.9055 +71972TIP3 H227524 0.435 4.800 12.312 -1.2711 -0.2554 -2.0990 +71973TIP3 OH227525 8.238 4.103 9.896 0.8600 -0.1798 0.3592 +71973TIP3 H127526 8.255 4.170 9.962 0.5561 -1.2124 1.5252 +71973TIP3 H227527 8.324 4.067 9.875 1.1775 1.3815 -1.1976 +71974TIP3 OH227528 0.056 2.663 11.937 0.3597 0.6239 0.4124 +71974TIP3 H127529 0.015 2.579 11.958 -1.4280 0.9071 -1.5466 +71974TIP3 H227530 0.054 2.666 11.841 3.0358 1.6823 0.3236 +71975TIP3 OH227531 2.692 8.776 8.529 0.4070 0.1754 0.0351 +71975TIP3 H127532 2.768 8.826 8.558 -0.2247 0.6232 0.9783 +71975TIP3 H227533 2.728 8.704 8.478 1.3615 1.5095 -1.2663 +71976TIP3 OH227534 5.512 1.203 10.295 0.3232 0.1889 -0.4352 +71976TIP3 H127535 5.511 1.298 10.280 0.5567 0.1473 -0.7223 +71976TIP3 H227536 5.446 1.189 10.363 0.1688 0.5375 -0.5093 +71977TIP3 OH227537 11.690 11.451 11.881 0.0092 0.6067 -0.3649 +71977TIP3 H127538 11.672 11.401 11.802 2.5589 0.9913 -1.2846 +71977TIP3 H227539 11.691 11.542 11.853 -1.4359 0.9824 0.6520 +71978TIP3 OH227540 7.628 8.395 9.393 0.3962 -0.4485 -0.5687 +71978TIP3 H127541 7.559 8.375 9.456 -0.8482 0.1250 -1.7071 +71978TIP3 H227542 7.636 8.317 9.340 -0.2685 -0.0805 -1.2251 +71979TIP3 OH227543 3.201 1.755 12.131 -0.3546 -0.6672 0.1889 +71979TIP3 H127544 3.189 1.686 12.196 -0.8668 0.0444 0.8695 +71979TIP3 H227545 3.245 1.711 12.058 -1.8515 -2.0374 0.0327 +71980TIP3 OH227546 8.480 0.697 13.268 -0.1609 0.3271 0.3990 +71980TIP3 H127547 8.524 0.769 13.222 -0.1195 -0.1795 -0.3557 +71980TIP3 H227548 8.442 0.739 13.345 -2.1390 1.6539 -1.1903 +71981TIP3 OH227549 6.124 2.676 11.719 0.2815 -0.4296 -0.1413 +71981TIP3 H127550 6.028 2.677 11.725 0.3146 -1.0904 0.5381 +71981TIP3 H227551 6.150 2.763 11.749 0.0626 -1.3597 3.1208 +71982TIP3 OH227552 7.538 11.242 13.273 -0.6300 0.0311 -0.2466 +71982TIP3 H127553 7.624 11.204 13.295 -0.5341 -0.9059 -1.9862 +71982TIP3 H227554 7.477 11.169 13.283 -1.4507 0.9534 1.9975 +71983TIP3 OH227555 10.169 7.750 12.286 -0.2015 -0.3276 -0.4629 +71983TIP3 H127556 10.183 7.668 12.332 -0.1793 0.5625 1.1926 +71983TIP3 H227557 10.161 7.816 12.355 0.0682 1.1161 -1.7330 +71984TIP3 OH227558 8.986 2.483 11.426 -0.1222 0.2447 -0.2273 +71984TIP3 H127559 8.924 2.504 11.355 -2.2610 -2.1515 0.7536 +71984TIP3 H227560 8.930 2.463 11.501 1.9305 -0.7290 1.1233 +71985TIP3 OH227561 8.663 5.736 8.831 -0.3249 -0.4717 -0.0777 +71985TIP3 H127562 8.651 5.830 8.839 0.4697 -0.1873 -1.8675 +71985TIP3 H227563 8.708 5.710 8.911 1.6373 1.0870 -0.6074 +71986TIP3 OH227564 9.413 10.131 15.554 0.3919 0.0062 -0.0151 +71986TIP3 H127565 9.334 10.184 15.553 1.0883 1.0933 0.0220 +71986TIP3 H227566 9.474 10.179 15.498 1.2422 -0.4524 0.4977 +71987TIP3 OH227567 7.020 1.614 10.803 -0.3330 -0.1690 0.2995 +71987TIP3 H127568 6.983 1.542 10.854 -2.3092 0.1260 -0.6164 +71987TIP3 H227569 6.979 1.692 10.839 -0.9542 0.1356 -1.0013 +71988TIP3 OH227570 5.739 7.276 10.150 -0.0513 0.2322 0.1233 +71988TIP3 H127571 5.720 7.352 10.205 1.0455 -1.2392 2.7176 +71988TIP3 H227572 5.702 7.202 10.198 0.0046 -1.0394 -1.7077 +71989TIP3 OH227573 4.332 10.482 13.305 -0.1500 0.0941 -0.0074 +71989TIP3 H127574 4.285 10.423 13.364 -0.4951 -0.9207 -1.2625 +71989TIP3 H227575 4.264 10.535 13.264 -0.0407 -0.1044 -0.4518 +71990TIP3 OH227576 0.194 2.536 12.347 -0.0533 0.3327 0.3163 +71990TIP3 H127577 0.179 2.628 12.326 0.3660 0.3424 0.0510 +71990TIP3 H227578 0.286 2.522 12.328 0.4754 0.4439 2.5004 +71991TIP3 OH227579 4.569 8.155 11.417 -0.2187 -0.0737 0.1022 +71991TIP3 H127580 4.585 8.063 11.438 -1.7228 -0.6330 -1.0293 +71991TIP3 H227581 4.483 8.174 11.454 -0.1386 0.7352 -0.1018 +71992TIP3 OH227582 10.944 0.525 11.762 0.2246 0.2204 -0.2883 +71992TIP3 H127583 10.954 0.467 11.837 1.8124 -0.1161 -0.7185 +71992TIP3 H227584 11.013 0.591 11.774 -0.1972 0.7869 -0.8962 +71993TIP3 OH227585 4.461 1.874 9.827 -0.4309 0.4231 -0.6356 +71993TIP3 H127586 4.536 1.836 9.781 -0.6609 1.2053 -1.7102 +71993TIP3 H227587 4.499 1.943 9.882 -0.5159 2.6607 -3.1614 +71994TIP3 OH227588 2.580 1.589 11.461 -0.2200 -0.3014 0.5957 +71994TIP3 H127589 2.589 1.533 11.384 -0.8679 -1.4874 1.3472 +71994TIP3 H227590 2.664 1.635 11.468 -0.4629 0.5229 -1.3085 +71995TIP3 OH227591 10.248 0.601 9.885 0.4358 0.5870 -0.4385 +71995TIP3 H127592 10.242 0.570 9.795 1.9866 0.2306 -0.4550 +71995TIP3 H227593 10.249 0.697 9.877 -0.6234 0.5827 -0.6923 +71996TIP3 OH227594 1.001 7.045 10.569 -0.3016 -0.2551 -0.1556 +71996TIP3 H127595 1.086 7.088 10.564 -0.0322 -0.7449 0.0850 +71996TIP3 H227596 0.939 7.108 10.532 0.0330 0.4712 0.4926 +71997TIP3 OH227597 0.594 11.157 13.421 0.0082 0.7868 0.3888 +71997TIP3 H127598 0.616 11.109 13.501 1.1184 1.8591 0.7656 +71997TIP3 H227599 0.598 11.249 13.448 -3.8166 1.1786 0.1841 +71998TIP3 OH227600 2.718 7.233 13.060 0.0471 -0.1958 0.2711 +71998TIP3 H127601 2.699 7.251 13.151 -1.7926 -0.4945 -0.0234 +71998TIP3 H227602 2.640 7.261 13.012 1.0999 0.2785 -1.2616 +71999TIP3 OH227603 9.700 5.053 12.962 0.1112 -0.3843 -0.4054 +71999TIP3 H127604 9.674 5.052 13.054 0.5346 -0.3511 -0.2822 +71999TIP3 H227605 9.746 4.970 12.949 -0.6841 -0.7726 -0.8097 +72000TIP3 OH227606 8.252 2.310 15.427 -0.1508 -0.1951 -0.2925 +72000TIP3 H127607 8.316 2.381 15.417 -1.0363 0.3470 -2.9765 +72000TIP3 H227608 8.215 2.324 15.515 1.4897 1.0917 0.2606 +72001TIP3 OH227609 0.119 2.353 12.174 0.0085 0.3506 -0.3005 +72001TIP3 H127610 0.121 2.424 12.238 0.8380 1.5527 -1.5949 +72001TIP3 H227611 0.198 2.302 12.192 -1.0529 -0.8391 1.2187 +72002TIP3 OH227612 7.958 9.643 10.565 0.2072 0.4264 0.0003 +72002TIP3 H127613 7.878 9.690 10.588 -0.0280 0.0297 -0.0150 +72002TIP3 H227614 8.021 9.713 10.546 0.1104 0.7526 0.8281 +72003TIP3 OH227615 2.436 7.624 14.311 -0.4177 0.2582 -0.3902 +72003TIP3 H127616 2.489 7.676 14.250 1.1182 0.4705 1.0443 +72003TIP3 H227617 2.371 7.581 14.256 -0.4912 2.1373 -1.8807 +72004TIP3 OH227618 4.766 7.631 10.208 0.2134 0.0479 -0.1828 +72004TIP3 H127619 4.751 7.681 10.288 1.2926 1.2589 -0.6911 +72004TIP3 H227620 4.818 7.690 10.153 0.0635 -1.0095 -1.5067 +72005TIP3 OH227621 0.738 5.051 13.712 -0.2203 -0.2578 -0.0568 +72005TIP3 H127622 0.813 5.084 13.663 0.3738 -0.5918 0.6090 +72005TIP3 H227623 0.708 4.975 13.662 -1.0426 0.7546 -1.1161 +72006TIP3 OH227624 0.294 4.191 13.947 0.1298 -0.1414 -0.8479 +72006TIP3 H127625 0.305 4.097 13.959 -1.0545 -0.4214 -1.7050 +72006TIP3 H227626 0.369 4.230 13.991 -0.5383 -1.3571 1.5700 +72007TIP3 OH227627 2.375 5.398 14.164 -0.6599 0.0145 0.0570 +72007TIP3 H127628 2.450 5.385 14.106 -0.5787 -0.3355 0.2396 +72007TIP3 H227629 2.413 5.433 14.245 -0.6247 -0.6891 0.3512 +72008TIP3 OH227630 0.260 0.904 12.751 0.1284 -0.0058 -0.2790 +72008TIP3 H127631 0.277 0.991 12.714 -3.3870 1.1492 0.4280 +72008TIP3 H227632 0.242 0.849 12.675 0.9323 0.2175 -0.6470 +72009TIP3 OH227633 8.323 3.578 10.072 -0.1352 0.0338 0.4572 +72009TIP3 H127634 8.335 3.624 9.989 0.0202 -0.1706 0.3671 +72009TIP3 H227635 8.228 3.572 10.082 -0.1550 -0.1456 0.1784 +72010TIP3 OH227636 1.773 1.105 13.339 -0.2413 -0.0462 0.5627 +72010TIP3 H127637 1.867 1.084 13.333 -0.2783 -0.7962 1.9733 +72010TIP3 H227638 1.754 1.156 13.261 1.1563 -0.6221 -0.1917 +72011TIP3 OH227639 0.094 3.621 15.040 -0.2577 0.1100 -0.2216 +72011TIP3 H127640 0.030 3.582 15.101 0.9834 -2.1426 -0.2306 +72011TIP3 H227641 0.130 3.695 15.088 0.0082 -1.0432 1.4805 +72012TIP3 OH227642 6.398 2.535 13.862 -0.3649 -0.5246 0.0092 +72012TIP3 H127643 6.483 2.514 13.824 -0.2365 -1.0790 0.5951 +72012TIP3 H227644 6.342 2.461 13.839 -1.0225 0.3470 -1.3482 +72013TIP3 OH227645 4.597 1.644 11.889 0.2715 0.4678 0.6630 +72013TIP3 H127646 4.685 1.643 11.928 -0.5872 1.5583 2.8019 +72013TIP3 H227647 4.540 1.609 11.958 -0.9696 -0.4716 -0.7812 +72014TIP3 OH227648 1.643 8.768 13.315 0.2086 0.0099 -0.0583 +72014TIP3 H127649 1.585 8.824 13.264 1.1061 1.8833 0.8841 +72014TIP3 H227650 1.590 8.739 13.389 0.4122 1.7575 0.8306 +72015TIP3 OH227651 10.026 6.825 14.871 -0.3088 0.0498 0.4248 +72015TIP3 H127652 10.012 6.851 14.962 -0.6932 2.8777 -0.3563 +72015TIP3 H227653 9.999 6.733 14.868 -0.5770 -0.0398 3.0649 +72016TIP3 OH227654 3.404 10.072 3.284 0.0559 0.0023 0.3044 +72016TIP3 H127655 3.411 10.043 3.375 0.6191 -0.8425 0.0060 +72016TIP3 H227656 3.317 10.043 3.256 -0.1080 0.2407 0.5669 +72017TIP3 OH227657 3.072 8.851 10.283 -0.0260 -0.0624 0.6372 +72017TIP3 H127658 3.143 8.897 10.327 0.3646 0.2940 -0.3370 +72017TIP3 H227659 2.998 8.911 10.287 0.3588 0.4874 -0.2497 +72018TIP3 OH227660 6.315 8.545 11.464 0.2387 0.1715 -0.1029 +72018TIP3 H127661 6.335 8.604 11.537 -0.1088 -1.8758 1.7397 +72018TIP3 H227662 6.252 8.595 11.410 -0.7133 1.1705 1.8367 +72019TIP3 OH227663 8.082 1.137 8.186 -0.0936 -0.1352 -0.5383 +72019TIP3 H127664 8.093 1.231 8.173 2.5786 -0.3696 -0.4016 +72019TIP3 H227665 8.036 1.108 8.107 0.5446 1.0325 -1.3727 +72020TIP3 OH227666 5.793 5.791 9.775 0.0224 -0.0001 -0.1363 +72020TIP3 H127667 5.776 5.697 9.781 -0.8437 0.2451 2.3914 +72020TIP3 H227668 5.885 5.800 9.800 -0.0012 -0.1332 -0.0010 +72021TIP3 OH227669 10.887 10.953 12.997 -0.3955 -0.3714 0.2880 +72021TIP3 H127670 10.889 10.861 12.971 -0.5166 -0.9260 2.0704 +72021TIP3 H227671 10.869 10.951 13.091 2.1432 1.3446 0.9257 +72022TIP3 OH227672 11.701 7.259 15.757 -0.1707 0.8187 -0.3960 +72022TIP3 H127673 11.662 7.323 15.816 1.0417 -0.0122 1.3934 +72022TIP3 H227674 11.629 7.232 15.700 -1.6193 1.0707 1.2309 +72023TIP3 OH227675 1.975 6.572 8.980 -0.0884 0.2615 -0.2802 +72023TIP3 H127676 2.069 6.590 8.981 0.4910 -2.3817 0.2936 +72023TIP3 H227677 1.950 6.580 8.888 0.7523 0.7626 -0.4732 +72024TIP3 OH227678 2.508 6.236 9.540 -0.1194 -0.0409 -0.2953 +72024TIP3 H127679 2.480 6.208 9.453 -1.8557 -0.5823 0.3836 +72024TIP3 H227680 2.465 6.320 9.553 -0.0164 -0.0459 0.0990 +72025TIP3 OH227681 0.715 0.236 10.854 0.0640 -0.4342 0.3531 +72025TIP3 H127682 0.623 0.224 10.832 0.1576 0.3217 -0.5197 +72025TIP3 H227683 0.716 0.252 10.948 -0.8724 1.2564 0.0969 +72026TIP3 OH227684 11.221 5.732 12.632 0.2088 0.5181 -0.4853 +72026TIP3 H127685 11.195 5.777 12.551 1.9060 0.0809 -1.3245 +72026TIP3 H227686 11.283 5.792 12.673 0.5511 0.0524 -0.3174 +72027TIP3 OH227687 4.302 3.818 9.633 0.4170 -0.1012 -0.2564 +72027TIP3 H127688 4.265 3.834 9.720 0.9984 0.6382 -0.1289 +72027TIP3 H227689 4.238 3.853 9.572 -0.3483 -1.2961 -0.1836 +72028TIP3 OH227690 2.788 1.344 11.245 -0.1881 0.1257 -0.1641 +72028TIP3 H127691 2.849 1.390 11.302 0.7258 -0.4607 -0.6447 +72028TIP3 H227692 2.782 1.256 11.282 2.7355 -1.2575 -2.5066 +72029TIP3 OH227693 11.112 6.055 10.798 -0.3280 -0.2801 -0.4809 +72029TIP3 H127694 11.060 6.073 10.720 -0.3947 0.6740 -0.2385 +72029TIP3 H227695 11.050 6.021 10.862 -0.5077 0.0738 -0.4619 +72030TIP3 OH227696 9.056 4.930 14.764 0.2112 0.2212 -0.5090 +72030TIP3 H127697 8.981 4.921 14.705 -1.0535 -0.0118 1.0425 +72030TIP3 H227698 9.079 5.023 14.759 -0.2660 0.3263 -0.9152 +72031TIP3 OH227699 9.419 11.060 9.190 0.4557 -0.3607 -0.2697 +72031TIP3 H127700 9.495 11.118 9.197 0.6435 -0.7569 1.2077 +72031TIP3 H227701 9.348 11.108 9.234 -0.4519 0.4088 -2.4054 +72032TIP3 OH227702 4.369 4.917 8.401 -0.2283 -0.0965 -0.0431 +72032TIP3 H127703 4.277 4.930 8.378 -0.2458 -1.5723 -0.9269 +72032TIP3 H227704 4.371 4.832 8.443 0.7475 -0.1083 -0.0960 +72033TIP3 OH227705 5.413 6.781 15.556 0.1946 0.2937 0.3713 +72033TIP3 H127706 5.494 6.738 15.526 0.6876 1.7784 -0.5245 +72033TIP3 H227707 5.347 6.755 15.492 -0.2694 -1.5439 1.5271 +72034TIP3 OH227708 0.653 4.231 14.583 0.0063 -0.1159 -0.1625 +72034TIP3 H127709 0.663 4.303 14.522 0.0078 -1.1749 -1.4424 +72034TIP3 H227710 0.722 4.169 14.560 -1.7443 -1.8709 -1.0411 +72035TIP3 OH227711 7.064 4.895 7.672 0.0323 -0.5705 -0.0950 +72035TIP3 H127712 7.090 4.836 7.742 0.9273 1.0135 0.9701 +72035TIP3 H227713 7.014 4.964 7.716 1.6790 1.1391 -0.7518 +72036TIP3 OH227714 5.446 0.934 9.850 0.3437 -0.1139 -0.0128 +72036TIP3 H127715 5.537 0.962 9.836 0.7786 -1.1634 0.5672 +72036TIP3 H227716 5.424 0.886 9.770 0.6836 -0.7643 0.2687 +72037TIP3 OH227717 9.961 9.020 12.408 -0.2614 -0.7105 0.1209 +72037TIP3 H127718 9.879 8.986 12.371 -0.6909 0.5658 -0.1594 +72037TIP3 H227719 9.933 9.072 12.483 0.2280 0.2309 -0.3300 +72038TIP3 OH227720 1.250 4.689 10.835 0.2726 0.3864 0.4097 +72038TIP3 H127721 1.229 4.671 10.743 -0.1098 4.8699 -0.5976 +72038TIP3 H227722 1.346 4.689 10.837 0.2856 -0.3906 0.2114 +72039TIP3 OH227723 9.953 10.559 10.227 0.4248 -0.2897 -0.3577 +72039TIP3 H127724 9.974 10.472 10.259 0.9687 0.1588 0.5399 +72039TIP3 H227725 9.993 10.619 10.290 -1.3202 0.6212 -0.0191 +72040TIP3 OH227726 1.129 2.992 13.235 0.2671 0.1455 -0.7421 +72040TIP3 H127727 1.095 3.079 13.216 0.7629 0.2469 -1.2072 +72040TIP3 H227728 1.164 2.999 13.324 1.8685 0.9471 -1.3778 +72041TIP3 OH227729 6.674 8.817 10.131 0.1955 -0.3780 -0.5432 +72041TIP3 H127730 6.716 8.890 10.087 -0.1286 -1.1137 -2.1440 +72041TIP3 H227731 6.639 8.854 10.212 1.1729 0.9245 -0.7004 +72042TIP3 OH227732 2.723 4.392 10.241 0.7831 0.6940 0.3603 +72042TIP3 H127733 2.700 4.437 10.160 -0.4827 -0.1386 0.2348 +72042TIP3 H227734 2.811 4.424 10.262 1.6682 0.0200 -1.9877 +72043TIP3 OH227735 4.873 11.245 11.886 0.0371 -0.1758 -0.1418 +72043TIP3 H127736 4.958 11.290 11.892 0.0820 -0.1423 -0.9353 +72043TIP3 H227737 4.895 11.156 11.859 -0.2047 -0.0588 -0.7279 +72044TIP3 OH227738 5.801 9.285 15.275 -0.0435 -0.1912 0.1191 +72044TIP3 H127739 5.801 9.198 15.235 0.5755 -0.9121 1.6175 +72044TIP3 H227740 5.709 9.302 15.296 0.0139 -1.2979 1.4324 +72045TIP3 OH227741 11.535 9.229 11.883 0.5695 -0.2505 0.1854 +72045TIP3 H127742 11.502 9.313 11.851 -0.4340 -0.2171 1.2414 +72045TIP3 H227743 11.584 9.193 11.809 0.5121 0.9878 -0.4826 +72046TIP3 OH227744 3.328 7.871 12.790 -0.2098 -0.1433 -0.3991 +72046TIP3 H127745 3.255 7.843 12.735 -0.6172 -0.0340 0.0839 +72046TIP3 H227746 3.287 7.914 12.865 0.3647 0.3298 -0.3498 +72047TIP3 OH227747 10.751 8.978 11.026 -0.6063 -0.8661 -0.0087 +72047TIP3 H127748 10.809 8.967 10.951 -0.8419 -2.0864 -0.0310 +72047TIP3 H227749 10.772 9.065 11.060 -1.8403 0.5736 -2.6283 +72048TIP3 OH227750 7.753 2.741 10.007 -0.3087 -0.2235 0.0122 +72048TIP3 H127751 7.846 2.720 9.995 -0.4147 -0.4047 -0.5457 +72048TIP3 H227752 7.753 2.825 10.052 0.1468 0.7789 -1.7284 +72049TIP3 OH227753 10.520 6.862 14.393 -0.4504 -0.1442 1.0322 +72049TIP3 H127754 10.576 6.851 14.470 2.2387 -0.8445 -0.8565 +72049TIP3 H227755 10.530 6.954 14.370 0.1836 -0.3277 0.5449 +72050TIP3 OH227756 6.574 1.835 14.591 0.5258 -0.0348 -0.4971 +72050TIP3 H127757 6.566 1.849 14.497 0.9449 0.6642 -0.4373 +72050TIP3 H227758 6.622 1.912 14.623 -0.3047 0.1316 0.3977 +72051TIP3 OH227759 3.437 9.211 10.165 0.0476 -0.6057 0.1023 +72051TIP3 H127760 3.473 9.228 10.253 1.9015 -1.0826 -0.5164 +72051TIP3 H227761 3.425 9.116 10.162 0.4248 -0.6458 -0.2975 +72052TIP3 OH227762 7.334 5.559 15.358 0.1700 -0.2168 -0.1596 +72052TIP3 H127763 7.251 5.594 15.392 0.8260 1.0292 0.2584 +72052TIP3 H227764 7.325 5.464 15.365 0.1230 -0.0989 3.3383 +72053TIP3 OH227765 6.116 7.397 9.061 0.2319 0.1859 0.6760 +72053TIP3 H127766 6.135 7.366 9.150 0.7959 -1.6187 -0.0297 +72053TIP3 H227767 6.041 7.344 9.033 0.5460 0.2050 -0.2039 +72054TIP3 OH227768 9.711 10.541 12.909 -0.1551 0.0689 -0.1215 +72054TIP3 H127769 9.616 10.549 12.899 -0.1809 -1.4355 -1.5449 +72054TIP3 H227770 9.746 10.555 12.821 0.7825 -1.0242 0.0462 +72055TIP3 OH227771 10.133 5.845 12.329 0.3370 0.1327 -0.1998 +72055TIP3 H127772 10.044 5.820 12.307 0.8586 -0.1734 -2.1346 +72055TIP3 H227773 10.126 5.934 12.363 -0.5847 0.5457 -1.4248 +72056TIP3 OH227774 4.543 6.717 13.317 -0.2151 0.2401 0.0773 +72056TIP3 H127775 4.604 6.783 13.351 -0.8978 0.2290 1.3868 +72056TIP3 H227776 4.507 6.675 13.395 0.2533 -1.7580 -0.7339 +72057TIP3 OH227777 5.503 10.572 10.484 0.3493 -0.4797 -0.6845 +72057TIP3 H127778 5.448 10.645 10.455 -0.0883 -1.3333 -2.1290 +72057TIP3 H227779 5.547 10.542 10.404 1.3959 -1.0721 0.0958 +72058TIP3 OH227780 5.770 4.132 8.961 -0.2239 -0.5603 -0.3866 +72058TIP3 H127781 5.681 4.105 8.939 -0.7767 -0.0710 1.1104 +72058TIP3 H227782 5.764 4.227 8.974 0.1743 -0.7190 1.1471 +72059TIP3 OH227783 1.551 0.088 13.436 -0.6427 0.4088 0.2293 +72059TIP3 H127784 1.622 0.110 13.376 0.5281 -0.2152 1.3250 +72059TIP3 H227785 1.497 0.166 13.440 0.1956 1.0314 -0.3402 +72060TIP3 OH227786 1.552 7.566 11.693 -0.3348 0.3850 -0.3522 +72060TIP3 H127787 1.488 7.577 11.763 -1.1823 -1.5129 -0.7707 +72060TIP3 H227788 1.613 7.639 11.704 -1.2969 0.9638 1.4255 +72061TIP3 OH227789 6.077 8.963 12.031 0.0868 -0.5097 0.6234 +72061TIP3 H127790 6.013 8.905 11.991 -1.5389 3.7026 -3.8679 +72061TIP3 H227791 6.030 9.006 12.102 0.1415 -1.9045 1.5469 +72062TIP3 OH227792 11.435 1.261 14.294 0.1662 0.1451 0.2353 +72062TIP3 H127793 11.354 1.260 14.345 -0.6324 -1.1101 -0.9885 +72062TIP3 H227794 11.454 1.169 14.278 2.3118 0.3777 1.1868 +72063TIP3 OH227795 7.182 9.938 12.208 0.3126 -0.1175 0.1720 +72063TIP3 H127796 7.217 9.986 12.133 1.1378 0.1060 0.6842 +72063TIP3 H227797 7.114 9.995 12.243 -0.6318 -0.5820 -0.8718 +72064TIP3 OH227798 11.159 6.268 12.445 -0.0359 -0.3936 0.6537 +72064TIP3 H127799 11.150 6.275 12.540 0.3248 1.4770 0.5848 +72064TIP3 H227800 11.076 6.302 12.411 0.8464 1.5071 0.2897 +72065TIP3 OH227801 8.031 4.828 11.656 -0.1485 -0.0834 -0.2979 +72065TIP3 H127802 8.080 4.871 11.586 0.0245 -1.8546 -1.3193 +72065TIP3 H227803 8.097 4.801 11.719 -0.3118 1.5861 0.6258 +72066TIP3 OH227804 2.996 8.154 11.221 -0.6622 -0.0051 0.7112 +72066TIP3 H127805 3.077 8.113 11.252 -0.9839 -0.6500 0.7135 +72066TIP3 H227806 3.022 8.206 11.145 0.1609 1.6588 2.0511 +72067TIP3 OH227807 9.422 4.236 8.217 0.1097 0.2136 -0.3163 +72067TIP3 H127808 9.354 4.290 8.178 -0.6998 -0.9634 -0.5909 +72067TIP3 H227809 9.448 4.176 8.147 0.0451 -0.6227 0.3560 +72068TIP3 OH227810 2.564 3.093 12.834 -0.1126 0.2995 -0.6875 +72068TIP3 H127811 2.497 3.029 12.809 -1.9942 1.7902 0.2637 +72068TIP3 H227812 2.609 3.114 12.752 -0.8695 -0.6762 -1.3788 +72069TIP3 OH227813 1.681 7.090 10.544 0.4472 0.3912 -0.0837 +72069TIP3 H127814 1.666 7.164 10.602 0.0668 -0.5625 1.0812 +72069TIP3 H227815 1.776 7.087 10.531 0.5173 0.7221 0.3540 +72070TIP3 OH227816 0.071 11.133 9.746 0.0204 -0.2115 -0.1797 +72070TIP3 H127817 0.150 11.132 9.691 1.6397 0.8476 1.9547 +72070TIP3 H227818 0.061 11.043 9.776 1.1490 -0.1593 0.4262 +72071TIP3 OH227819 5.047 4.790 10.982 0.6026 -0.5027 0.1857 +72071TIP3 H127820 5.030 4.700 11.011 -0.7250 -0.6102 -0.8544 +72071TIP3 H227821 5.040 4.786 10.887 2.0006 0.4285 0.0136 +72072TIP3 OH227822 5.627 1.137 14.816 -0.4908 0.5502 -0.0252 +72072TIP3 H127823 5.636 1.231 14.796 1.0931 0.2433 -0.9149 +72072TIP3 H227824 5.533 1.124 14.825 -0.7226 2.3216 0.5954 +72073TIP3 OH227825 8.560 2.834 15.825 0.6163 -0.1652 0.8613 +72073TIP3 H127826 8.619 2.869 15.892 1.4857 -0.4012 0.2368 +72073TIP3 H227827 8.529 2.911 15.778 1.3383 -0.1042 0.4625 +72074TIP3 OH227828 0.060 2.477 11.064 0.5809 0.3179 -0.1792 +72074TIP3 H127829 0.047 2.408 11.130 0.4884 0.0694 -0.4529 +72074TIP3 H227830 0.154 2.479 11.049 0.6370 0.6069 0.2059 +72075TIP3 OH227831 10.408 0.815 15.195 -0.3596 -0.1514 -0.2400 +72075TIP3 H127832 10.426 0.722 15.188 0.2667 -0.0212 -0.4479 +72075TIP3 H227833 10.485 0.857 15.156 0.2943 0.5005 1.6861 +72076TIP3 OH227834 4.596 5.943 13.657 0.4159 0.5237 -0.4555 +72076TIP3 H127835 4.501 5.932 13.657 0.5091 -0.3084 -0.1805 +72076TIP3 H227836 4.611 6.018 13.715 -0.1080 1.0214 -0.9589 +72077TIP3 OH227837 1.594 3.150 14.551 -0.0441 0.3287 -0.2161 +72077TIP3 H127838 1.536 3.075 14.541 -0.8341 0.9061 -0.1184 +72077TIP3 H227839 1.537 3.219 14.587 0.6773 0.9434 -0.2333 +72078TIP3 OH227840 4.753 0.744 8.063 0.1385 0.7074 -0.1851 +72078TIP3 H127841 4.791 0.745 7.975 -0.1215 -0.4761 -0.3217 +72078TIP3 H227842 4.772 0.656 8.096 0.3642 1.1930 1.0065 +72079TIP3 OH227843 9.565 1.686 9.517 -0.0572 -0.3500 0.3200 +72079TIP3 H127844 9.548 1.596 9.545 -1.9543 -0.4659 -1.0123 +72079TIP3 H227845 9.550 1.684 9.422 -1.8765 1.7116 0.4869 +72080TIP3 OH227846 6.068 2.048 12.310 -0.8076 0.2441 0.1934 +72080TIP3 H127847 6.160 2.075 12.303 -0.2660 -1.4234 0.5883 +72080TIP3 H227848 6.019 2.128 12.288 0.7101 0.8561 -1.2328 +72081TIP3 OH227849 3.770 9.754 10.747 -0.1237 0.3451 -0.0115 +72081TIP3 H127850 3.823 9.783 10.673 -0.6397 -0.2623 -0.6389 +72081TIP3 H227851 3.788 9.660 10.754 -0.5760 0.2705 0.2125 +72082TIP3 OH227852 1.363 7.546 12.865 -0.1440 -0.4370 0.0753 +72082TIP3 H127853 1.314 7.481 12.815 1.0932 0.7673 -3.0075 +72082TIP3 H227854 1.453 7.513 12.865 0.0864 0.1713 0.4976 +72083TIP3 OH227855 9.657 8.762 9.845 -0.4147 -0.0272 -0.0572 +72083TIP3 H127856 9.628 8.787 9.757 -0.7702 0.9899 0.3282 +72083TIP3 H227857 9.752 8.769 9.842 -0.5033 1.4565 0.0421 +72084TIP3 OH227858 8.007 9.131 14.681 0.7555 -0.8440 0.2727 +72084TIP3 H127859 8.029 9.044 14.649 1.8214 -0.6407 0.4176 +72084TIP3 H227860 8.086 9.183 14.665 1.1206 -0.5784 2.6559 +72085TIP3 OH227861 0.619 7.436 12.857 0.3010 0.3928 0.2464 +72085TIP3 H127862 0.638 7.392 12.774 0.5132 0.6451 0.1611 +72085TIP3 H227863 0.703 7.436 12.904 0.2092 0.3590 0.4119 +72086TIP3 OH227864 1.591 6.053 12.995 0.5802 -0.2453 -0.2022 +72086TIP3 H127865 1.653 6.063 12.923 0.9515 -2.3175 -0.2182 +72086TIP3 H227866 1.642 6.076 13.073 0.5216 0.8268 -0.4630 +72087TIP3 OH227867 2.196 10.471 9.979 -0.9110 -0.5130 -0.0276 +72087TIP3 H127868 2.172 10.388 9.938 -0.3260 -1.2159 0.9989 +72087TIP3 H227869 2.241 10.520 9.910 -1.6293 -0.8575 -0.7662 +72088TIP3 OH227870 9.959 1.036 9.103 0.1777 0.8241 -0.1565 +72088TIP3 H127871 10.011 0.956 9.112 1.6097 1.7556 0.0813 +72088TIP3 H227872 9.899 1.017 9.030 0.5408 -0.4288 -0.1588 +72089TIP3 OH227873 5.063 3.395 12.789 -0.2499 0.7126 0.3033 +72089TIP3 H127874 5.038 3.339 12.715 -0.8819 0.0312 1.0114 +72089TIP3 H227875 4.993 3.460 12.794 -1.1616 -0.3060 1.3708 +72090TIP3 OH227876 2.526 0.281 13.765 -0.3843 0.0060 0.4500 +72090TIP3 H127877 2.489 0.211 13.820 -3.0640 0.3003 -0.8125 +72090TIP3 H227878 2.618 0.257 13.755 -1.2232 -3.5826 -0.1897 +72091TIP3 OH227879 1.122 3.879 12.016 -0.0173 0.0137 -0.5313 +72091TIP3 H127880 1.119 3.860 12.109 0.2444 -2.7740 -1.0080 +72091TIP3 H227881 1.213 3.865 11.991 -0.2164 0.0316 -1.3151 +72092TIP3 OH227882 10.303 8.798 12.722 0.1365 0.4379 0.6479 +72092TIP3 H127883 10.368 8.731 12.741 -0.2605 0.1944 1.1752 +72092TIP3 H227884 10.343 8.853 12.655 0.5260 -0.2323 0.3292 +72093TIP3 OH227885 1.537 6.887 10.192 0.5070 -0.3493 0.3560 +72093TIP3 H127886 1.513 6.955 10.255 1.1703 0.6204 -0.4173 +72093TIP3 H227887 1.590 6.932 10.127 -0.0923 -1.3489 -0.8690 +72094TIP3 OH227888 2.520 10.989 14.668 -0.7808 -0.3590 0.1306 +72094TIP3 H127889 2.595 11.031 14.626 0.6790 -2.9089 0.0318 +72094TIP3 H227890 2.507 11.039 14.748 0.1140 0.9889 -0.5202 +72095TIP3 OH227891 7.197 6.111 10.367 -0.4041 -0.2195 -0.7361 +72095TIP3 H127892 7.205 6.149 10.454 -0.5428 -1.6821 -0.0460 +72095TIP3 H227893 7.191 6.016 10.383 -2.2292 -0.4098 -2.2093 +72096TIP3 OH227894 10.796 4.632 8.119 0.1803 0.1415 0.4404 +72096TIP3 H127895 10.823 4.650 8.209 2.3278 2.6787 -0.5785 +72096TIP3 H227896 10.829 4.544 8.102 0.8959 0.1235 1.7604 +72097TIP3 OH227897 3.106 10.584 10.015 0.0432 -0.1571 -0.3908 +72097TIP3 H127898 3.131 10.646 9.947 -0.3121 -1.4838 -1.7987 +72097TIP3 H227899 3.155 10.504 9.995 -2.3375 -1.5754 -0.9805 +72098TIP3 OH227900 10.691 8.610 13.158 -0.0164 -0.0819 -0.0740 +72098TIP3 H127901 10.599 8.615 13.135 -0.3140 0.3796 1.1589 +72098TIP3 H227902 10.736 8.652 13.085 -0.8447 0.4871 -0.2679 +72099TIP3 OH227903 6.253 8.186 12.128 -0.1709 -0.6490 0.8326 +72099TIP3 H127904 6.287 8.120 12.188 1.1577 -1.5578 -0.8310 +72099TIP3 H227905 6.316 8.258 12.133 -1.1824 0.2099 2.0276 +72100TIP3 OH227906 4.391 0.183 13.822 0.3479 -0.2747 -0.1236 +72100TIP3 H127907 4.456 0.251 13.807 0.5245 -0.0550 1.4697 +72100TIP3 H227908 4.418 0.111 13.765 1.4354 0.1740 -0.1985 +72101TIP3 OH227909 9.333 3.489 11.630 -0.5442 0.5915 0.3550 +72101TIP3 H127910 9.293 3.480 11.543 -1.6220 2.8620 0.5340 +72101TIP3 H227911 9.426 3.499 11.613 -0.5356 -0.5696 -0.3989 +72102TIP3 OH227912 4.064 11.088 12.154 -0.3246 -0.2463 -0.2367 +72102TIP3 H127913 4.007 11.037 12.097 1.0598 -0.9463 -1.0492 +72102TIP3 H227914 4.085 11.028 12.226 -0.0916 -0.2081 -0.2733 +72103TIP3 OH227915 2.757 11.227 12.117 -0.0473 -0.1482 0.1867 +72103TIP3 H127916 2.851 11.232 12.100 -0.1631 2.8299 -0.1203 +72103TIP3 H227917 2.748 11.254 12.209 -0.5933 -0.4789 0.2351 +72104TIP3 OH227918 4.320 11.126 10.350 -0.2162 0.2517 0.1410 +72104TIP3 H127919 4.240 11.077 10.370 0.2334 -0.4967 0.1466 +72104TIP3 H227920 4.289 11.213 10.326 -1.1942 -0.5908 -1.8808 +72105TIP3 OH227921 11.382 10.654 14.286 0.0113 0.5665 0.2353 +72105TIP3 H127922 11.346 10.586 14.343 0.9559 -0.4283 -0.3224 +72105TIP3 H227923 11.472 10.665 14.316 -0.0000 1.2670 0.0328 +72106TIP3 OH227924 3.525 8.767 11.293 -0.1708 0.3120 -0.2307 +72106TIP3 H127925 3.465 8.732 11.359 0.1709 0.1764 0.0114 +72106TIP3 H227926 3.547 8.692 11.238 -0.3125 0.3864 -0.3931 +72107TIP3 OH227927 2.400 5.315 9.742 -0.6748 -0.2453 0.2262 +72107TIP3 H127928 2.474 5.346 9.690 -1.3752 -0.5888 -1.0221 +72107TIP3 H227929 2.427 5.228 9.773 -0.5584 -0.3760 -0.2372 +72108TIP3 OH227930 2.429 6.557 13.621 -1.0492 0.5883 0.3158 +72108TIP3 H127931 2.475 6.562 13.537 0.2986 1.6448 1.0515 +72108TIP3 H227932 2.339 6.534 13.599 -0.8782 1.4523 -1.4768 +72109TIP3 OH227933 1.751 6.179 9.555 -0.4559 -0.2340 0.5470 +72109TIP3 H127934 1.722 6.090 9.576 -1.4426 -0.8269 -2.7987 +72109TIP3 H227935 1.673 6.233 9.565 -0.5149 -0.2221 0.0242 +72110TIP3 OH227936 4.487 2.023 10.520 -0.4518 0.7617 -0.4201 +72110TIP3 H127937 4.461 1.984 10.604 0.5653 -1.4811 -1.0703 +72110TIP3 H227938 4.561 2.079 10.543 2.1212 -2.4769 -0.1161 +72111TIP3 OH227939 5.318 0.351 11.251 -0.2318 0.6429 0.0498 +72111TIP3 H127940 5.392 0.354 11.312 0.6650 0.2813 -0.9723 +72111TIP3 H227941 5.323 0.435 11.204 0.1265 0.2237 -0.6781 +72112TIP3 OH227942 1.716 0.990 12.425 0.0342 0.3744 0.0442 +72112TIP3 H127943 1.752 1.063 12.375 0.3090 -0.2035 -0.6065 +72112TIP3 H227944 1.653 0.949 12.366 -0.2704 0.1963 0.4829 +72113TIP3 OH227945 8.989 11.131 9.747 0.2037 -0.3210 0.0192 +72113TIP3 H127946 8.981 11.127 9.652 0.5745 -0.5432 -0.0040 +72113TIP3 H227947 8.899 11.142 9.778 0.1418 0.3479 -0.3836 +72114TIP3 OH227948 3.846 2.515 8.660 0.3285 0.6552 0.1780 +72114TIP3 H127949 3.809 2.533 8.574 0.7037 -0.3258 -0.2045 +72114TIP3 H227950 3.776 2.470 8.708 1.3698 -2.6233 -1.0643 +72115TIP3 OH227951 0.524 1.441 10.781 -0.3812 -0.1008 0.4089 +72115TIP3 H127952 0.464 1.500 10.735 -1.0315 1.4519 3.0725 +72115TIP3 H227953 0.469 1.395 10.845 0.9237 -0.1463 1.5380 +72116TIP3 OH227954 4.409 2.361 12.571 -0.7025 0.1425 0.1703 +72116TIP3 H127955 4.371 2.447 12.587 -2.0215 -0.1255 -1.1963 +72116TIP3 H227956 4.366 2.303 12.634 -0.9990 0.2106 0.0306 +72117TIP3 OH227957 6.452 7.220 14.282 -0.3989 -0.1481 0.1138 +72117TIP3 H127958 6.367 7.246 14.318 -0.0638 -0.0388 0.8381 +72117TIP3 H227959 6.507 7.298 14.289 -0.3686 -0.0767 -0.7916 +72118TIP3 OH227960 3.027 10.743 14.655 -0.8313 0.3417 0.4396 +72118TIP3 H127961 3.031 10.691 14.575 0.8049 0.4229 0.4275 +72118TIP3 H227962 2.942 10.786 14.652 -0.3786 1.2166 -1.8455 +72119TIP3 OH227963 2.637 10.508 13.257 0.2287 -0.1123 -0.2616 +72119TIP3 H127964 2.712 10.567 13.265 1.1658 -1.4911 1.9285 +72119TIP3 H227965 2.573 10.541 13.321 0.4546 -1.0140 0.4403 +72120TIP3 OH227966 6.029 3.880 9.197 0.6149 0.4504 -0.1941 +72120TIP3 H127967 6.010 3.875 9.291 1.9237 -0.5244 0.0384 +72120TIP3 H227968 6.124 3.874 9.191 0.4710 -1.4127 -1.6668 +72121TIP3 OH227969 3.468 9.374 9.957 0.0315 0.3271 0.3853 +72121TIP3 H127970 3.400 9.352 9.894 0.3745 0.8946 -0.1876 +72121TIP3 H227971 3.475 9.296 10.012 0.3038 -0.5073 -0.7899 +72122TIP3 OH227972 1.224 5.221 15.217 -0.2492 -0.2923 0.4754 +72122TIP3 H127973 1.218 5.288 15.286 -1.3656 -0.3234 0.4228 +72122TIP3 H227974 1.318 5.211 15.202 -0.0468 0.8925 0.8473 +72123TIP3 OH227975 6.506 0.519 15.116 -0.2311 -0.6493 -0.5711 +72123TIP3 H127976 6.456 0.501 15.196 2.4293 -0.8883 1.1753 +72123TIP3 H227977 6.505 0.436 15.068 -0.2029 -1.1022 0.1975 +72124TIP3 OH227978 7.642 0.985 10.505 0.4321 0.3572 0.1647 +72124TIP3 H127979 7.706 1.047 10.471 1.2719 -0.1644 0.7506 +72124TIP3 H227980 7.681 0.952 10.586 -0.3321 -0.3859 0.2501 +72125TIP3 OH227981 6.705 5.446 14.707 0.5448 0.2050 -0.3027 +72125TIP3 H127982 6.740 5.530 14.738 -0.3989 0.0683 1.2456 +72125TIP3 H227983 6.612 5.462 14.693 0.4871 -0.4132 -0.6562 +72126TIP3 OH227984 9.141 9.403 14.811 0.1469 0.5896 0.5542 +72126TIP3 H127985 9.133 9.360 14.896 0.7447 -0.9003 -0.1088 +72126TIP3 H227986 9.171 9.334 14.752 -0.2356 1.5966 -0.8719 +72127TIP3 OH227987 8.854 0.935 9.493 -0.2538 0.4976 0.7022 +72127TIP3 H127988 8.831 0.858 9.545 1.4821 -0.2548 0.4203 +72127TIP3 H227989 8.948 0.948 9.510 -0.2311 1.7595 -0.2695 +72128TIP3 OH227990 4.303 4.517 9.738 0.0296 -0.1075 0.1417 +72128TIP3 H127991 4.245 4.584 9.774 -0.9526 -0.3961 -0.8658 +72128TIP3 H227992 4.372 4.507 9.805 0.2863 1.9790 0.2618 +72129TIP3 OH227993 4.898 7.233 14.304 0.0035 0.0027 0.4191 +72129TIP3 H127994 4.891 7.148 14.261 -1.8379 0.3587 -0.0976 +72129TIP3 H227995 4.975 7.273 14.264 0.8904 -1.4000 0.6654 +72130TIP3 OH227996 3.634 0.237 11.729 -0.3935 -0.4041 0.1369 +72130TIP3 H127997 3.663 0.324 11.702 -1.3735 -0.5162 -1.4386 +72130TIP3 H227998 3.538 0.242 11.727 -0.4982 -1.9120 -1.5487 +72131TIP3 OH227999 3.611 5.895 14.713 0.2311 -0.6015 0.2753 +72131TIP3 H128000 3.596 5.812 14.668 -0.5977 -0.2923 -0.0452 +72131TIP3 H228001 3.698 5.923 14.685 -0.7216 0.1922 -2.1851 +72132TIP3 OH228002 4.877 7.461 9.513 0.5670 -0.5415 0.0490 +72132TIP3 H128003 4.892 7.379 9.467 1.3461 0.2736 -1.2319 +72132TIP3 H228004 4.857 7.436 9.603 -0.1075 -2.1538 -0.5227 +72133TIP3 OH228005 10.836 6.394 10.930 0.0889 -0.0593 -0.1407 +72133TIP3 H128006 10.895 6.470 10.932 0.0179 -0.0127 0.2786 +72133TIP3 H228007 10.759 6.423 10.978 -0.1175 -0.2525 -0.3569 +72134TIP3 OH228008 3.788 1.075 12.060 0.0935 -0.1869 0.2384 +72134TIP3 H128009 3.756 1.043 11.976 -0.6996 0.0211 0.4473 +72134TIP3 H228010 3.865 1.127 12.038 0.8813 -1.4835 -0.1864 +72135TIP3 OH228011 11.121 5.678 10.782 0.7982 -0.3867 0.2215 +72135TIP3 H128012 11.105 5.749 10.845 0.8504 -1.2583 1.2552 +72135TIP3 H228013 11.217 5.671 10.778 0.7896 -0.5850 0.3466 +72136TIP3 OH228014 11.029 10.500 15.042 0.3556 -0.4697 -0.2812 +72136TIP3 H128015 11.055 10.501 15.134 0.8702 1.6963 -0.4025 +72136TIP3 H228016 11.062 10.417 15.008 1.3082 -0.7054 1.1782 +72137TIP3 OH228017 6.255 4.944 14.722 0.0088 0.0031 0.2976 +72137TIP3 H128018 6.248 5.039 14.730 0.0531 -0.0333 0.7852 +72137TIP3 H228019 6.339 4.922 14.760 -0.7960 -0.4236 1.9242 +72138TIP3 OH228020 1.609 3.708 10.813 0.0561 0.2846 0.6373 +72138TIP3 H128021 1.638 3.641 10.874 3.1919 0.5577 -0.3357 +72138TIP3 H228022 1.575 3.779 10.868 -1.2811 -1.1625 1.7629 +72139TIP3 OH228023 7.427 1.171 16.453 0.5839 -0.2936 0.1160 +72139TIP3 H128024 7.379 1.096 16.488 0.1319 -0.8466 -1.6259 +72139TIP3 H228025 7.397 1.246 16.506 -0.3114 -1.0385 0.6862 +72140TIP3 OH228026 4.987 5.471 15.639 0.1337 -0.0170 -0.3538 +72140TIP3 H128027 4.983 5.408 15.711 -1.5790 0.6208 0.1626 +72140TIP3 H228028 4.949 5.425 15.564 0.0879 -0.0196 -0.3282 +72141TIP3 OH228029 5.210 7.752 11.269 0.7159 0.2111 0.1857 +72141TIP3 H128030 5.188 7.748 11.176 -1.4798 -2.2787 0.6774 +72141TIP3 H228031 5.148 7.814 11.306 -1.9151 -2.4660 0.6377 +72142TIP3 OH228032 0.012 6.545 10.687 0.6420 -0.0570 -0.7571 +72142TIP3 H128033 0.104 6.521 10.700 0.8683 0.0369 -2.0606 +72142TIP3 H228034 0.014 6.637 10.663 0.0580 0.3744 0.7752 +72143TIP3 OH228035 4.940 6.922 15.732 -0.5815 -0.3200 0.2596 +72143TIP3 H128036 4.955 6.946 15.641 0.2901 -0.7403 0.2801 +72143TIP3 H228037 5.012 6.863 15.754 0.9669 2.0650 2.0973 +72144TIP3 OH228038 11.180 5.444 8.948 -0.6616 0.2202 0.1945 +72144TIP3 H128039 11.108 5.497 8.914 -0.5543 0.9455 1.0683 +72144TIP3 H228040 11.259 5.485 8.911 -0.5566 0.8993 1.1472 +72145TIP3 OH228041 9.910 8.761 8.319 0.2283 0.0742 0.3618 +72145TIP3 H128042 9.914 8.772 8.414 0.8675 0.9643 0.2490 +72145TIP3 H228043 9.942 8.844 8.284 -0.0620 -0.2195 -0.6357 +72146TIP3 OH228044 8.401 0.157 15.109 -0.1205 0.3428 -0.5292 +72146TIP3 H128045 8.371 0.230 15.055 -0.2455 0.2368 -0.6026 +72146TIP3 H228046 8.482 0.127 15.066 -1.6211 -1.4904 -2.2517 +72147TIP3 OH228047 9.873 2.725 7.563 -0.4051 0.0717 -0.0913 +72147TIP3 H128048 9.855 2.648 7.509 0.8108 1.8581 -3.3519 +72147TIP3 H228049 9.967 2.721 7.580 -0.7089 -0.2604 1.6811 +72148TIP3 OH228050 1.453 0.509 9.559 0.0218 0.2147 0.1236 +72148TIP3 H128051 1.493 0.424 9.580 -1.8522 -0.9141 -0.5920 +72148TIP3 H228052 1.489 0.532 9.473 0.6349 0.2153 0.3779 +72149TIP3 OH228053 7.809 2.865 13.950 -0.2091 0.4796 0.0282 +72149TIP3 H128054 7.881 2.927 13.958 0.2682 -0.0959 0.3121 +72149TIP3 H228055 7.810 2.838 13.858 0.6682 -0.3677 0.2702 +72150TIP3 OH228056 3.602 11.603 16.325 0.0303 -0.1166 -0.7135 +72150TIP3 H128057 3.692 11.589 16.356 -0.2477 0.1937 0.2599 +72150TIP3 H228058 3.548 11.597 16.403 -0.6119 1.4665 -0.9902 +72151TIP3 OH228059 6.711 11.639 17.802 0.6040 0.0091 -0.1130 +72151TIP3 H128060 6.801 11.667 17.784 -0.0767 1.2615 -1.9300 +72151TIP3 H228061 6.684 11.690 17.878 1.7652 -1.2721 1.2344 +72152TIP3 OH228062 2.921 7.337 12.872 -0.0546 -0.2821 -0.0198 +72152TIP3 H128063 2.855 7.322 12.804 0.6004 -1.7561 -0.3723 +72152TIP3 H228064 2.889 7.287 12.948 -0.6774 1.1895 0.7319 +72153TIP3 OH228065 10.927 9.222 13.076 0.1849 -0.3660 -0.4282 +72153TIP3 H128066 11.003 9.271 13.043 1.2068 -1.2339 0.5227 +72153TIP3 H228067 10.947 9.207 13.168 -1.9944 0.8804 0.2996 +72154TIP3 OH228068 0.286 5.280 14.436 0.1187 -0.0940 0.7666 +72154TIP3 H128069 0.347 5.217 14.397 -0.0313 0.0829 0.2313 +72154TIP3 H228070 0.312 5.285 14.528 0.1506 -0.9182 0.8142 +72155TIP3 OH228071 6.753 10.380 10.432 0.2736 -0.3666 0.1941 +72155TIP3 H128072 6.747 10.285 10.428 0.2432 -0.3388 -1.8866 +72155TIP3 H228073 6.667 10.408 10.465 0.2529 -1.0555 0.7305 +72156TIP3 OH228074 6.883 8.006 14.972 0.0927 -0.0291 -0.0811 +72156TIP3 H128075 6.971 8.002 14.934 0.0602 -1.0327 -0.0813 +72156TIP3 H228076 6.873 7.922 15.018 -1.4313 -0.6096 -1.3919 +72157TIP3 OH228077 11.426 11.478 14.934 0.4602 0.1098 0.2818 +72157TIP3 H128078 11.381 11.539 14.991 -2.4460 -0.5570 -1.0944 +72157TIP3 H228079 11.447 11.403 14.990 -2.0601 -0.4084 0.6756 +72158TIP3 OH228080 9.643 8.333 14.921 -0.6030 0.1299 -0.1243 +72158TIP3 H128081 9.582 8.304 14.853 -2.3997 -0.6713 1.7183 +72158TIP3 H228082 9.726 8.289 14.899 -1.0280 0.1476 -1.9300 +72159TIP3 OH228083 4.160 9.804 9.628 -0.1724 0.7695 0.5916 +72159TIP3 H128084 4.187 9.891 9.598 1.2486 0.4623 0.9265 +72159TIP3 H228085 4.072 9.793 9.592 -0.2133 2.1757 0.2010 +72160TIP3 OH228086 6.334 4.711 15.372 -0.2016 0.4496 0.1715 +72160TIP3 H128087 6.264 4.681 15.430 -0.8886 0.0038 -0.8695 +72160TIP3 H228088 6.415 4.693 15.420 -0.5269 -3.0914 -0.3436 +72161TIP3 OH228089 0.452 7.034 8.549 -0.4831 -0.0478 0.5723 +72161TIP3 H128090 0.491 7.077 8.625 2.0182 -0.2343 -0.4868 +72161TIP3 H228091 0.383 7.094 8.520 0.9603 1.8777 0.8554 +72162TIP3 OH228092 3.287 10.184 9.292 -0.1152 0.0453 -0.1168 +72162TIP3 H128093 3.294 10.103 9.241 1.2065 -2.3107 3.4664 +72162TIP3 H228094 3.195 10.209 9.284 -0.2956 -1.0276 -2.3186 +72163TIP3 OH228095 1.922 10.832 8.176 -0.1648 0.3315 0.0775 +72163TIP3 H128096 1.909 10.739 8.193 -1.4901 0.5783 0.5190 +72163TIP3 H228097 2.002 10.854 8.223 0.3256 -0.6369 -0.2768 +72164TIP3 OH228098 5.908 1.863 9.356 -0.1792 -0.1583 0.3604 +72164TIP3 H128099 5.952 1.830 9.278 -2.2637 0.2919 -1.0965 +72164TIP3 H228100 5.956 1.943 9.379 0.7123 -0.5167 -0.1989 +72165TIP3 OH228101 8.334 9.366 8.368 0.1985 0.0017 -0.1652 +72165TIP3 H128102 8.297 9.286 8.405 2.9630 -2.4567 -2.2843 +72165TIP3 H228103 8.284 9.381 8.288 0.1343 -0.0135 -0.1280 +72166TIP3 OH228104 10.811 2.540 13.260 0.5979 -0.5293 -0.6386 +72166TIP3 H128105 10.857 2.495 13.331 0.5580 -0.3208 -0.4828 +72166TIP3 H228106 10.828 2.633 13.275 -1.3184 -0.3099 0.4197 +72167TIP3 OH228107 8.823 8.049 8.107 -0.3678 0.3179 -0.4929 +72167TIP3 H128108 8.879 7.980 8.071 -0.1570 -0.3852 1.1280 +72167TIP3 H228109 8.743 8.044 8.054 -0.3049 -1.0945 -0.4924 +72168TIP3 OH228110 1.493 8.701 12.604 -0.3792 -0.0455 -0.5449 +72168TIP3 H128111 1.550 8.775 12.581 0.2633 -0.8106 -1.4818 +72168TIP3 H228112 1.519 8.678 12.693 -0.4904 0.7698 -0.2943 +72169TIP3 OH228113 5.880 10.759 10.201 -1.0657 0.3787 0.2328 +72169TIP3 H128114 5.796 10.800 10.224 -1.6934 -0.5555 -0.3282 +72169TIP3 H228115 5.858 10.697 10.132 -0.1314 -0.7888 0.9433 +72170TIP3 OH228116 3.126 3.322 14.419 0.5839 -0.0939 -0.6182 +72170TIP3 H128117 3.112 3.294 14.328 -1.3195 -2.2681 0.2664 +72170TIP3 H228118 3.088 3.410 14.422 2.0892 0.6787 -2.2580 +72171TIP3 OH228119 5.693 2.756 14.375 0.6299 -0.1044 0.0908 +72171TIP3 H128120 5.763 2.721 14.320 0.6544 1.0809 -0.6770 +72171TIP3 H228121 5.623 2.691 14.370 0.9082 -0.3510 -0.7814 +72172TIP3 OH228122 7.345 8.832 10.731 -0.1666 -0.8024 0.2868 +72172TIP3 H128123 7.428 8.829 10.779 0.2106 -0.7783 -0.3464 +72172TIP3 H228124 7.353 8.762 10.667 0.1128 0.3339 -0.9595 +72173TIP3 OH228125 3.032 1.414 12.730 -0.0414 -0.2726 0.2213 +72173TIP3 H128126 3.123 1.444 12.721 0.5892 -2.4356 -1.3992 +72173TIP3 H228127 3.005 1.445 12.817 2.3219 0.1839 0.8644 +72174TIP3 OH228128 5.750 0.747 10.277 0.1289 0.1148 0.4873 +72174TIP3 H128129 5.677 0.726 10.219 -0.2102 -0.5731 1.1342 +72174TIP3 H228130 5.774 0.663 10.316 0.5084 0.5206 1.1408 +72175TIP3 OH228131 10.498 3.215 7.457 0.2780 0.5395 -0.4678 +72175TIP3 H128132 10.564 3.257 7.403 0.4272 0.1153 -0.6165 +72175TIP3 H228133 10.418 3.264 7.438 0.8558 2.1034 0.9302 +72176TIP3 OH228134 7.021 7.133 13.583 -0.4159 0.1924 -0.7952 +72176TIP3 H128135 7.090 7.142 13.649 -0.1897 0.3364 -1.0506 +72176TIP3 H228136 7.055 7.067 13.522 -1.1269 -0.8183 -0.1309 +72177TIP3 OH228137 11.708 6.482 9.000 0.5430 0.7313 0.2981 +72177TIP3 H128138 11.698 6.406 9.057 0.4617 0.9388 0.5613 +72177TIP3 H228139 11.649 6.464 8.926 1.7977 -0.2595 -0.4985 +72178TIP3 OH228140 9.141 5.441 12.871 0.1375 0.2844 0.1314 +72178TIP3 H128141 9.213 5.459 12.810 0.4994 -0.9206 0.1801 +72178TIP3 H228142 9.066 5.487 12.833 0.5318 0.1658 -0.8275 +72179TIP3 OH228143 6.038 1.591 11.954 1.0238 0.6141 0.2410 +72179TIP3 H128144 6.095 1.615 11.880 0.2985 1.2154 -0.1372 +72179TIP3 H228145 6.030 1.672 12.004 0.6441 0.4867 0.3833 +72180TIP3 OH228146 1.764 6.015 13.331 -0.1925 0.2532 0.2778 +72180TIP3 H128147 1.858 6.029 13.328 -0.2507 0.9389 1.1328 +72180TIP3 H228148 1.726 6.103 13.330 -0.8258 -0.0186 -0.1919 +72181TIP3 OH228149 1.336 9.995 15.326 -0.2650 -0.2813 0.1536 +72181TIP3 H128150 1.264 10.053 15.351 0.0222 0.5740 -0.9071 +72181TIP3 H228151 1.338 10.000 15.230 1.5729 0.2016 0.1699 +72182TIP3 OH228152 11.595 8.961 13.943 0.2266 0.4804 0.3480 +72182TIP3 H128153 11.504 8.952 13.970 -0.4728 1.4214 -1.5314 +72182TIP3 H228154 11.617 8.877 13.902 0.3840 0.0779 1.2320 +72183TIP3 OH228155 10.378 3.512 13.496 -0.2248 0.3836 0.6288 +72183TIP3 H128156 10.307 3.577 13.494 -1.1190 -0.5502 1.3517 +72183TIP3 H228157 10.457 3.564 13.485 -1.0644 1.3227 -1.5806 +72184TIP3 OH228158 8.482 0.617 12.870 -0.4435 0.1944 0.4323 +72184TIP3 H128159 8.500 0.539 12.818 -1.2636 0.4520 -0.2650 +72184TIP3 H228160 8.470 0.687 12.806 -0.9565 0.6289 0.9902 +72185TIP3 OH228161 2.323 6.500 15.321 -0.3099 -0.3616 0.0776 +72185TIP3 H128162 2.352 6.587 15.294 -0.6164 -0.4052 -0.3952 +72185TIP3 H228163 2.286 6.513 15.409 -2.5894 0.4503 -0.9291 +72186TIP3 OH228164 6.103 3.942 8.631 0.0484 0.3368 0.2781 +72186TIP3 H128165 6.016 3.919 8.599 1.0688 -0.1746 -2.3772 +72186TIP3 H228166 6.128 3.869 8.687 -1.4411 0.7980 1.6236 +72187TIP3 OH228167 8.918 9.020 10.374 0.1213 -0.2703 1.1501 +72187TIP3 H128168 8.884 8.942 10.417 -2.6179 0.1865 0.0015 +72187TIP3 H228169 9.013 9.016 10.389 -0.1510 -2.7461 2.7847 +72188TIP3 OH228170 0.351 2.222 14.444 0.5178 -0.1019 0.2812 +72188TIP3 H128171 0.419 2.287 14.463 -0.1632 1.1450 -1.3703 +72188TIP3 H228172 0.269 2.269 14.454 -0.1162 -1.3608 1.3524 +72189TIP3 OH228173 10.591 11.477 14.417 -0.3571 -0.0313 -0.6626 +72189TIP3 H128174 10.607 11.457 14.325 -0.2498 2.5877 -1.3057 +72189TIP3 H228175 10.496 11.491 14.422 -1.0757 -4.0747 0.6084 +72190TIP3 OH228176 9.709 10.274 8.822 -0.8239 0.4566 -0.1255 +72190TIP3 H128177 9.687 10.346 8.763 0.3485 1.0664 0.1588 +72190TIP3 H228178 9.749 10.208 8.765 -2.6509 -0.3739 -0.5307 +72191TIP3 OH228179 8.973 7.584 14.181 0.1476 -0.2360 0.4571 +72191TIP3 H128180 9.032 7.652 14.150 0.6105 -0.2258 1.3308 +72191TIP3 H228181 9.028 7.505 14.185 0.3396 -0.0422 2.0805 +72192TIP3 OH228182 0.725 2.483 12.919 0.3052 0.0332 0.4483 +72192TIP3 H128183 0.701 2.481 13.011 -0.5116 0.3318 0.2496 +72192TIP3 H228184 0.819 2.504 12.919 0.1082 0.9699 1.1845 +72193TIP3 OH228185 9.440 10.292 12.472 -0.2103 -0.1532 0.4122 +72193TIP3 H128186 9.401 10.205 12.469 -0.5945 0.0120 0.4563 +72193TIP3 H228187 9.519 10.285 12.419 -0.3374 -0.4803 0.2610 +72194TIP3 OH228188 4.163 1.272 8.894 0.3709 -0.3645 -0.5099 +72194TIP3 H128189 4.232 1.337 8.900 0.0524 -0.1130 0.6806 +72194TIP3 H228190 4.209 1.190 8.875 0.7980 0.1153 -1.6893 +72195TIP3 OH228191 6.258 1.686 12.179 0.4575 -0.1227 -0.3458 +72195TIP3 H128192 6.306 1.649 12.105 2.2241 0.6278 0.3587 +72195TIP3 H228193 6.292 1.775 12.187 -0.7455 0.2833 0.4907 +72196TIP3 OH228194 8.113 4.920 10.570 0.0394 -1.0682 -0.0594 +72196TIP3 H128195 8.024 4.956 10.562 0.4990 0.3236 0.7917 +72196TIP3 H228196 8.107 4.860 10.645 -0.7146 -2.8396 -1.4503 +72197TIP3 OH228197 6.554 5.667 11.727 0.1832 0.2477 0.1702 +72197TIP3 H128198 6.551 5.583 11.774 -1.6447 0.3372 0.2740 +72197TIP3 H228199 6.534 5.733 11.793 -1.7740 0.4323 -0.5427 +72198TIP3 OH228200 8.153 10.684 7.617 -0.0923 -0.4020 -0.1638 +72198TIP3 H128201 8.110 10.768 7.604 -0.5933 -0.6440 -0.0903 +72198TIP3 H228202 8.242 10.706 7.644 0.4997 0.1171 -2.3273 +72199TIP3 OH228203 5.738 3.896 11.307 0.6503 0.0763 -0.1965 +72199TIP3 H128204 5.821 3.944 11.309 0.9022 -0.3370 -0.5951 +72199TIP3 H228205 5.755 3.816 11.356 0.9233 -0.6754 -1.4643 +72200TIP3 OH228206 0.163 2.269 10.412 0.2767 0.7921 0.6102 +72200TIP3 H128207 0.177 2.213 10.489 -0.5407 0.0256 0.2146 +72200TIP3 H228208 0.250 2.278 10.373 0.1522 -1.9949 -0.5425 +72201TIP3 OH228209 8.371 8.217 8.457 -0.1353 -0.0123 0.1402 +72201TIP3 H128210 8.400 8.190 8.370 1.3698 1.5607 0.1041 +72201TIP3 H228211 8.366 8.136 8.507 -1.1766 -0.9731 -1.4226 +72202TIP3 OH228212 0.031 6.948 13.639 -0.2932 -0.1760 -0.3022 +72202TIP3 H128213 -0.005 6.878 13.584 -1.2513 0.1668 -0.1160 +72202TIP3 H228214 -0.001 6.928 13.727 -0.0383 0.1427 -0.1349 +72203TIP3 OH228215 9.786 9.172 10.322 0.0676 0.4089 -0.7259 +72203TIP3 H128216 9.739 9.089 10.325 1.6560 -0.6130 -2.0850 +72203TIP3 H228217 9.739 9.229 10.383 -0.1460 -1.9371 1.4417 +72204TIP3 OH228218 8.389 0.835 9.357 -0.3708 -0.3926 0.2005 +72204TIP3 H128219 8.430 0.902 9.412 0.3024 -0.6320 -0.0044 +72204TIP3 H228220 8.341 0.779 9.419 -0.7784 0.1569 0.3912 +72205TIP3 OH228221 7.275 8.931 9.073 -0.3141 0.4584 0.0755 +72205TIP3 H128222 7.365 8.898 9.069 -0.5484 -0.8301 2.6870 +72205TIP3 H228223 7.284 9.019 9.110 -0.1071 0.1257 0.8571 +72206TIP3 OH228224 6.111 6.560 8.434 -0.0399 -0.0512 -0.2026 +72206TIP3 H128225 6.142 6.479 8.474 1.2795 0.4018 -0.2414 +72206TIP3 H228226 6.044 6.593 8.494 1.7427 0.5147 1.6221 +72207TIP3 OH228227 6.512 2.487 11.741 -0.0536 0.9795 0.3907 +72207TIP3 H128228 6.430 2.454 11.706 -0.3327 -0.0322 1.8921 +72207TIP3 H228229 6.538 2.557 11.681 -2.8782 2.5155 0.7960 +72208TIP3 OH228230 3.628 5.995 11.464 -0.6506 0.6190 0.3860 +72208TIP3 H128231 3.710 6.033 11.434 -0.7893 0.3524 -0.3512 +72208TIP3 H228232 3.608 6.043 11.545 0.1521 0.7763 0.5007 +72209TIP3 OH228233 8.158 11.476 11.351 0.1125 0.4357 0.3385 +72209TIP3 H128234 8.182 11.445 11.439 -1.7342 -0.0679 0.7121 +72209TIP3 H228235 8.121 11.564 11.366 -1.2212 -0.0799 0.2583 +72210TIP3 OH228236 7.957 5.722 7.280 -0.3363 -0.0527 -0.4679 +72210TIP3 H128237 7.970 5.785 7.208 2.0327 -0.2828 -0.3108 +72210TIP3 H228238 7.975 5.637 7.241 -1.1637 -0.4037 -0.0981 +72211TIP3 OH228239 11.208 10.918 9.898 0.6771 -0.2606 0.1981 +72211TIP3 H128240 11.280 10.929 9.960 0.4313 0.1477 0.4105 +72211TIP3 H228241 11.217 10.827 9.868 3.1601 0.6178 -2.1218 +72212TIP3 OH228242 8.440 3.377 7.941 -0.2669 -0.1846 -0.5932 +72212TIP3 H128243 8.403 3.434 7.873 -0.3047 0.4627 -0.0429 +72212TIP3 H228244 8.521 3.420 7.966 0.6716 -1.3670 -1.4849 +72213TIP3 OH228245 10.624 5.793 9.818 0.4868 -0.1813 0.1476 +72213TIP3 H128246 10.589 5.752 9.739 1.5016 -0.3892 -0.2140 +72213TIP3 H228247 10.657 5.720 9.870 1.4857 0.0846 -0.0897 +72214TIP3 OH228248 10.055 10.151 12.439 -0.3978 -0.0436 1.4044 +72214TIP3 H128249 10.061 10.174 12.347 -1.6956 0.5932 1.4503 +72214TIP3 H228250 10.122 10.085 12.452 -0.9654 -0.9992 -0.2687 +72215TIP3 OH228251 10.301 4.868 8.777 -0.5062 -0.1408 0.1464 +72215TIP3 H128252 10.289 4.790 8.830 -0.1376 -0.0636 0.3443 +72215TIP3 H228253 10.334 4.836 8.694 1.7836 -0.0450 0.9554 +72216TIP3 OH228254 6.087 10.774 11.259 0.0915 0.0310 0.0435 +72216TIP3 H128255 6.110 10.847 11.201 1.1926 0.3029 0.7880 +72216TIP3 H228256 6.135 10.791 11.340 -2.3433 0.2832 1.5306 +72217TIP3 OH228257 1.646 7.814 11.743 -0.4946 0.0039 -0.5738 +72217TIP3 H128258 1.702 7.819 11.666 3.0588 -3.0342 1.4742 +72217TIP3 H228259 1.659 7.898 11.788 2.2153 -0.3736 -0.4603 +72218TIP3 OH228260 8.108 10.807 15.285 -0.3534 -0.4944 -0.3003 +72218TIP3 H128261 8.061 10.735 15.244 -0.8750 -0.4712 0.2464 +72218TIP3 H228262 8.059 10.886 15.260 0.2411 -0.3148 -0.9367 +72219TIP3 OH228263 7.296 8.350 13.131 -0.8016 -0.5165 -0.7560 +72219TIP3 H128264 7.337 8.420 13.181 0.8679 -2.4567 0.7243 +72219TIP3 H228265 7.327 8.363 13.041 -0.8250 0.8177 -0.5941 +72220TIP3 OH228266 3.860 4.219 9.664 1.0330 0.5026 0.7471 +72220TIP3 H128267 3.906 4.244 9.584 -0.3744 0.4730 -0.1123 +72220TIP3 H228268 3.846 4.125 9.655 0.3925 0.5914 0.7550 +72221TIP3 OH228269 10.240 1.953 13.203 0.1338 0.9243 -0.1080 +72221TIP3 H128270 10.178 1.949 13.131 -0.1587 1.0203 0.1330 +72221TIP3 H228271 10.322 1.922 13.167 -0.5128 -1.1009 0.0636 +72222TIP3 OH228272 7.463 3.567 10.326 0.3894 -0.0587 -0.2117 +72222TIP3 H128273 7.523 3.637 10.300 0.5804 -0.5191 -1.0487 +72222TIP3 H228274 7.485 3.550 10.418 0.7780 0.5399 -0.1867 +72223TIP3 OH228275 3.509 0.148 14.719 -0.1321 -0.6225 0.2192 +72223TIP3 H128276 3.494 0.059 14.688 0.4309 -0.8024 0.4629 +72223TIP3 H228277 3.584 0.142 14.778 0.4889 0.1515 -0.4532 +72224TIP3 OH228278 10.459 9.550 13.993 -0.2123 0.1982 -0.2305 +72224TIP3 H128279 10.547 9.588 13.995 0.2229 -0.7178 -1.3211 +72224TIP3 H228280 10.472 9.458 13.974 -1.4266 0.0772 -0.5710 +72225TIP3 OH228281 4.386 11.461 12.739 -0.1806 -0.1203 0.0172 +72225TIP3 H128282 4.318 11.493 12.679 -1.0669 0.2723 1.1968 +72225TIP3 H228283 4.382 11.521 12.814 0.9529 -0.5560 0.4465 +72226TIP3 OH228284 9.691 10.341 16.051 -0.0135 -0.1726 0.1367 +72226TIP3 H128285 9.672 10.264 16.104 2.3790 -0.8735 0.1035 +72226TIP3 H228286 9.642 10.412 16.093 -0.7161 -1.3370 1.3480 +72227TIP3 OH228287 9.556 8.296 14.167 -0.1031 -0.3386 -0.3413 +72227TIP3 H128288 9.639 8.313 14.122 0.2041 -0.0811 0.3183 +72227TIP3 H228289 9.505 8.245 14.104 0.6522 -0.7239 -0.6552 +72228TIP3 OH228290 2.093 5.419 13.679 0.7789 0.3796 -0.3666 +72228TIP3 H128291 2.020 5.383 13.630 0.2997 0.5675 0.1909 +72228TIP3 H228292 2.052 5.466 13.752 1.4555 0.4445 -0.0171 +72229TIP3 OH228293 10.504 2.008 10.143 -0.1605 0.3405 0.3515 +72229TIP3 H128294 10.468 1.933 10.096 -0.4424 -0.3835 1.6646 +72229TIP3 H228295 10.564 2.049 10.081 -0.1600 -0.8558 -0.4697 +72230TIP3 OH228296 9.169 9.365 15.100 -0.2514 -0.2223 0.1975 +72230TIP3 H128297 9.234 9.297 15.082 0.5178 0.3444 0.7150 +72230TIP3 H228298 9.221 9.438 15.134 -0.8985 1.1084 -1.5367 +72231TIP3 OH228299 3.702 3.867 14.908 0.0285 -0.4937 -0.4510 +72231TIP3 H128300 3.694 3.933 14.977 -1.4083 -0.8951 -0.2142 +72231TIP3 H228301 3.612 3.846 14.884 0.4028 -3.0584 0.1340 +72232TIP3 OH228302 6.777 4.618 11.635 0.4530 -0.2375 0.1711 +72232TIP3 H128303 6.736 4.680 11.695 0.6883 0.5714 -0.4725 +72232TIP3 H228304 6.757 4.532 11.671 -1.0436 0.1623 0.3530 +72233TIP3 OH228305 2.773 0.177 13.760 -0.1046 0.3920 0.4047 +72233TIP3 H128306 2.849 0.197 13.815 0.6420 2.4723 -1.2540 +72233TIP3 H228307 2.807 0.114 13.695 0.1980 1.1952 -0.2354 +72234TIP3 OH228308 11.152 0.787 9.495 0.3779 0.0710 -0.1483 +72234TIP3 H128309 11.203 0.796 9.576 -0.5885 2.0255 0.3232 +72234TIP3 H228310 11.216 0.765 9.428 1.2742 -1.1227 1.0417 +72235TIP3 OH228311 4.970 5.012 10.202 -0.4859 0.5950 0.8526 +72235TIP3 H128312 4.946 4.945 10.265 0.6959 0.2895 1.0068 +72235TIP3 H228313 4.943 4.977 10.117 -1.5790 0.7663 1.1211 +72236TIP3 OH228314 2.921 0.813 9.356 -0.3904 -0.1472 0.3325 +72236TIP3 H128315 2.987 0.744 9.348 -0.7475 -0.5775 1.0102 +72236TIP3 H228316 2.948 0.863 9.433 -1.2860 -0.8146 1.1012 +72237TIP3 OH228317 10.375 2.966 10.479 0.5989 -0.3968 0.7280 +72237TIP3 H128318 10.341 3.051 10.451 -1.0024 -1.1059 0.4731 +72237TIP3 H228319 10.426 2.934 10.405 1.1449 0.2785 0.7956 +72238TIP3 OH228320 11.216 9.931 13.816 0.0223 -0.4538 -0.4175 +72238TIP3 H128321 11.183 9.952 13.903 0.7176 0.4318 -0.3527 +72238TIP3 H228322 11.141 9.943 13.758 0.1684 1.4915 -0.2730 +72239TIP3 OH228323 0.175 5.831 9.650 -0.0686 0.0693 -0.2283 +72239TIP3 H128324 0.101 5.774 9.670 -0.5242 0.7108 -0.0381 +72239TIP3 H228325 0.144 5.884 9.576 -0.2073 1.0840 0.5369 +72240TIP3 OH228326 3.019 8.440 11.336 0.7384 0.5826 0.3362 +72240TIP3 H128327 3.099 8.415 11.291 -0.1915 0.3918 -1.2664 +72240TIP3 H228328 3.040 8.522 11.380 1.7157 0.6812 -0.3109 +72241TIP3 OH228329 11.313 0.999 12.073 0.3125 0.1960 0.2776 +72241TIP3 H128330 11.326 0.980 12.166 1.1943 -1.2636 -0.1125 +72241TIP3 H228331 11.225 1.035 12.068 0.5075 0.9580 1.7586 +72242TIP3 OH228332 11.598 7.287 10.095 -0.3313 0.0060 0.1911 +72242TIP3 H128333 11.513 7.246 10.109 -0.4469 0.2426 0.1899 +72242TIP3 H228334 11.658 7.214 10.081 -0.0421 -0.3221 2.6918 +72243TIP3 OH228335 5.600 0.041 11.953 -0.3201 -0.5347 -0.2115 +72243TIP3 H128336 5.508 0.069 11.959 -0.0896 0.1391 0.2315 +72243TIP3 H228337 5.642 0.081 12.028 0.7841 0.8807 -1.5329 +72244TIP3 OH228338 2.730 7.361 9.792 0.2780 -0.0301 -0.1868 +72244TIP3 H128339 2.731 7.451 9.825 1.3901 -0.3972 0.8797 +72244TIP3 H228340 2.811 7.322 9.827 -0.3234 -1.5293 -0.3907 +72245TIP3 OH228341 9.255 7.020 15.675 -0.0252 -0.5798 -0.3454 +72245TIP3 H128342 9.250 7.056 15.764 0.6666 -0.2535 -0.4356 +72245TIP3 H228343 9.167 7.035 15.639 -0.5605 -1.4224 0.5412 +72246TIP3 OH228344 2.710 8.125 9.364 -0.2580 -0.3544 0.3078 +72246TIP3 H128345 2.664 8.167 9.436 -0.9134 -0.1815 -0.1927 +72246TIP3 H228346 2.643 8.118 9.295 -0.1938 -2.2840 0.4012 +72247TIP3 OH228347 9.921 1.127 10.075 0.4474 -0.0101 0.2295 +72247TIP3 H128348 9.841 1.114 10.025 -0.3565 0.5118 1.3569 +72247TIP3 H228349 9.948 1.216 10.054 1.6866 -0.7215 -1.4411 +72248TIP3 OH228350 6.726 4.996 11.716 0.0920 -0.1654 0.0141 +72248TIP3 H128351 6.786 4.956 11.654 -0.4894 0.1492 -0.7699 +72248TIP3 H228352 6.684 4.922 11.760 0.6281 -0.3877 0.1542 +72249TIP3 OH228353 7.279 2.529 10.333 0.5132 -0.1972 -0.4150 +72249TIP3 H128354 7.218 2.603 10.325 0.1052 -0.4208 0.4284 +72249TIP3 H228355 7.226 2.452 10.312 0.7043 -0.3268 -0.4234 +72250TIP3 OH228356 7.335 10.708 12.923 -0.2677 0.2113 0.2717 +72250TIP3 H128357 7.311 10.718 12.831 -2.5922 -1.3697 0.6111 +72250TIP3 H228358 7.308 10.619 12.946 0.0502 0.6211 2.5358 +72251TIP3 OH228359 1.249 8.334 12.085 -0.1423 -0.1574 -0.1202 +72251TIP3 H128360 1.249 8.303 11.995 -0.6476 -0.4199 -0.0293 +72251TIP3 H228361 1.175 8.290 12.126 0.3008 -0.3140 0.5185 +72252TIP3 OH228362 3.059 0.417 8.654 -0.5260 -0.4186 -0.5935 +72252TIP3 H128363 2.977 0.431 8.606 0.0689 0.6569 -1.3475 +72252TIP3 H228364 3.092 0.505 8.670 1.7969 -0.8337 -2.6440 +72253TIP3 OH228365 6.953 11.017 11.664 0.0369 0.2453 0.0733 +72253TIP3 H128366 7.041 11.040 11.633 -0.1566 0.4451 -0.3360 +72253TIP3 H228367 6.968 10.970 11.745 0.5149 0.4656 0.1168 +72254TIP3 OH228368 4.575 1.265 14.818 -0.0051 -0.3472 -0.2136 +72254TIP3 H128369 4.591 1.360 14.815 0.8826 -0.5084 -2.3964 +72254TIP3 H228370 4.489 1.255 14.777 -1.3049 -0.3659 2.2617 +72255TIP3 OH228371 1.323 8.382 9.600 -0.3816 0.0344 0.2827 +72255TIP3 H128372 1.287 8.372 9.689 1.2179 -0.6495 0.8963 +72255TIP3 H228373 1.248 8.411 9.547 -1.0803 1.8533 2.1090 +72256TIP3 OH228374 5.126 3.591 11.595 -0.1522 0.2245 -0.1672 +72256TIP3 H128375 5.184 3.667 11.597 0.7673 -0.4880 1.0888 +72256TIP3 H228376 5.084 3.596 11.509 3.4339 -0.4538 -2.1796 +72257TIP3 OH228377 4.761 0.620 11.885 0.3301 -0.1202 -0.1157 +72257TIP3 H128378 4.813 0.655 11.813 2.9469 -1.8085 0.8254 +72257TIP3 H228379 4.715 0.545 11.848 2.2900 -1.4813 0.0389 +72258TIP3 OH228380 3.465 8.903 8.751 -0.3706 -0.3317 -0.1348 +72258TIP3 H128381 3.445 8.835 8.687 -2.3494 -0.0619 0.1355 +72258TIP3 H228382 3.455 8.986 8.703 0.9495 -0.1786 -0.1807 +72259TIP3 OH228383 3.970 8.868 15.384 0.2628 0.0252 -0.1147 +72259TIP3 H128384 4.053 8.823 15.372 -0.5411 -1.3189 -0.8951 +72259TIP3 H228385 3.909 8.800 15.414 -0.9714 0.5617 -1.2753 +72260TIP3 OH228386 7.546 1.428 12.697 -0.0228 -0.3011 0.4533 +72260TIP3 H128387 7.455 1.457 12.698 0.0342 -0.1145 0.2179 +72260TIP3 H228388 7.542 1.338 12.663 0.0218 0.2074 -0.9539 +72261TIP3 OH228389 0.635 10.571 12.149 -0.0837 0.1661 0.2265 +72261TIP3 H128390 0.703 10.531 12.095 1.0717 -1.2622 2.6108 +72261TIP3 H228391 0.672 10.655 12.177 0.3613 -0.2140 0.8003 +72262TIP3 OH228392 9.758 9.675 13.586 0.1889 -0.4489 -0.0584 +72262TIP3 H128393 9.828 9.722 13.541 0.3171 -1.1028 -0.5527 +72262TIP3 H228394 9.688 9.668 13.520 0.0924 -0.7777 0.0798 +72263TIP3 OH228395 5.722 7.487 13.405 -0.3293 -0.5035 0.5596 +72263TIP3 H128396 5.660 7.494 13.332 -0.3339 -0.0865 0.6032 +72263TIP3 H228397 5.684 7.422 13.463 -0.2001 -1.0271 0.0638 +72264TIP3 OH228398 1.692 2.328 14.377 0.5140 -0.2705 0.0619 +72264TIP3 H128399 1.744 2.369 14.445 0.1420 -0.0090 0.1914 +72264TIP3 H228400 1.707 2.381 14.299 0.6376 -0.3438 0.0357 +72265TIP3 OH228401 11.120 7.236 9.745 0.1107 0.2358 0.0983 +72265TIP3 H128402 11.153 7.289 9.673 -0.4943 0.3500 -0.0962 +72265TIP3 H228403 11.168 7.268 9.822 0.7220 0.1477 -0.2323 +72266TIP3 OH228404 1.712 3.273 8.583 -0.0161 -0.1235 0.0479 +72266TIP3 H128405 1.698 3.365 8.557 1.1175 0.2214 0.5838 +72266TIP3 H228406 1.746 3.231 8.504 -0.9553 -0.1995 -0.3264 +72267TIP3 OH228407 9.201 10.925 8.718 -0.1734 0.6065 0.2152 +72267TIP3 H128408 9.174 10.937 8.627 1.4393 -0.7917 -0.5051 +72267TIP3 H228409 9.284 10.972 8.724 -1.2360 2.4587 1.5986 +72268TIP3 OH228410 10.707 9.799 12.425 -0.6844 0.5731 0.5787 +72268TIP3 H128411 10.672 9.860 12.490 -2.0319 1.4000 -0.8506 +72268TIP3 H228412 10.746 9.855 12.358 1.7328 -0.2976 1.1574 +72269TIP3 OH228413 1.563 11.584 8.969 0.0793 -0.0612 -0.2721 +72269TIP3 H128414 1.619 11.511 8.997 -0.2609 -0.1277 0.2498 +72269TIP3 H228415 1.506 11.601 9.044 -0.1342 0.4637 -0.5450 +72270TIP3 OH228416 8.298 10.081 13.831 -0.2711 -0.1054 0.1027 +72270TIP3 H128417 8.300 9.993 13.794 1.1129 -0.3109 0.5868 +72270TIP3 H228418 8.209 10.112 13.816 -0.6256 -1.3793 -0.5514 +72271TIP3 OH228419 0.164 3.248 11.884 0.6655 0.3746 -0.5348 +72271TIP3 H128420 0.116 3.312 11.936 0.2567 -0.2368 -0.1479 +72271TIP3 H228421 0.216 3.198 11.948 -0.0818 -0.5878 -0.6499 +72272TIP3 OH228422 2.058 0.064 13.422 0.2201 0.3311 -0.2514 +72272TIP3 H128423 1.984 0.044 13.365 1.2672 -2.4367 -0.7673 +72272TIP3 H228424 2.038 0.019 13.504 2.1593 -2.2012 -1.0694 +72273TIP3 OH228425 11.641 10.599 9.275 -0.2887 -0.0760 0.0320 +72273TIP3 H128426 11.571 10.557 9.225 -0.8828 0.5742 0.3003 +72273TIP3 H228427 11.714 10.604 9.214 -0.4757 -0.7685 -0.2538 +72274TIP3 OH228428 6.849 1.203 9.631 -0.3294 0.5093 0.1330 +72274TIP3 H128429 6.887 1.128 9.675 -0.6551 0.6431 0.6520 +72274TIP3 H228430 6.912 1.274 9.644 -0.5683 0.6295 0.6601 +72275TIP3 OH228431 11.077 0.982 10.106 -0.2521 0.0327 -0.2121 +72275TIP3 H128432 11.075 0.886 10.103 1.4997 -0.0341 -2.9353 +72275TIP3 H228433 11.087 1.008 10.014 -2.0901 2.9298 0.2794 +72276TIP3 OH228434 4.270 7.097 15.027 -0.0193 -0.0710 0.3912 +72276TIP3 H128435 4.260 7.102 14.932 -0.6960 -0.4647 0.4324 +72276TIP3 H228436 4.224 7.175 15.060 -0.6593 -0.4568 0.4376 +72277TIP3 OH228437 10.695 8.272 8.426 0.2009 -0.3023 0.8302 +72277TIP3 H128438 10.671 8.196 8.374 -0.3780 -0.6567 1.5998 +72277TIP3 H228439 10.688 8.346 8.365 -0.7442 -0.6759 0.4683 +72278TIP3 OH228440 8.262 2.847 8.579 0.4664 0.4251 -0.2073 +72278TIP3 H128441 8.340 2.803 8.612 0.4679 0.8727 0.4148 +72278TIP3 H228442 8.196 2.778 8.571 1.0494 -0.0276 -1.1494 +72279TIP3 OH228443 3.302 6.023 14.983 -0.2527 -0.0862 -0.4550 +72279TIP3 H128444 3.391 6.055 14.971 -0.4599 1.2480 1.1412 +72279TIP3 H228445 3.268 6.074 15.056 -2.0895 -1.0801 -0.5489 +72280TIP3 OH228446 5.832 3.414 10.347 -0.0348 0.3176 0.4305 +72280TIP3 H128447 5.844 3.473 10.272 -0.0327 1.1331 1.0667 +72280TIP3 H228448 5.893 3.342 10.330 1.2417 1.3435 0.5097 +72281TIP3 OH228449 9.227 10.066 13.948 -0.3157 -0.2686 -0.2386 +72281TIP3 H128450 9.226 9.991 13.888 1.7543 -0.8332 0.3440 +72281TIP3 H228451 9.202 10.029 14.033 -1.7081 0.2214 -0.4175 +72282TIP3 OH228452 2.048 1.145 9.036 0.6262 0.3109 0.1639 +72282TIP3 H128453 2.072 1.211 8.971 -0.8105 -0.4023 -1.1930 +72282TIP3 H228454 1.984 1.189 9.092 -2.0336 -0.3672 -2.0561 +72283TIP3 OH228455 3.406 8.983 13.386 -0.7762 -0.5102 0.2766 +72283TIP3 H128456 3.472 9.036 13.341 -1.1369 -0.4074 -0.1287 +72283TIP3 H228457 3.333 9.043 13.401 -0.6348 -0.5184 1.0713 +72284TIP3 OH228458 8.242 7.671 15.468 0.5831 0.4570 -0.1089 +72284TIP3 H128459 8.295 7.699 15.393 -0.6074 -1.7199 -1.8961 +72284TIP3 H228460 8.159 7.643 15.429 -0.2953 -0.2256 2.1138 +72285TIP3 OH228461 10.025 7.702 10.451 -0.4695 0.0170 -0.4130 +72285TIP3 H128462 10.075 7.620 10.445 -1.9719 -0.9241 -0.6941 +72285TIP3 H228463 9.964 7.687 10.523 -1.7808 0.2849 -1.4303 +72286TIP3 OH228464 8.466 8.332 9.016 -0.4951 -0.0520 0.5096 +72286TIP3 H128465 8.462 8.366 9.105 0.6589 -1.4742 1.1455 +72286TIP3 H228466 8.469 8.410 8.961 1.0942 0.9180 1.8520 +72287TIP3 OH228467 2.721 10.105 9.979 0.0178 -1.1431 0.1783 +72287TIP3 H128468 2.642 10.126 9.928 0.0847 -0.0180 0.5288 +72287TIP3 H228469 2.696 10.123 10.070 0.3900 -1.6749 0.3869 +72288TIP3 OH228470 0.193 8.124 9.173 -0.2796 0.4526 0.2624 +72288TIP3 H128471 0.164 8.047 9.126 -1.0212 0.6427 0.4051 +72288TIP3 H228472 0.180 8.196 9.111 0.0071 0.5242 0.2823 +72289TIP3 OH228473 1.286 3.963 11.053 0.2669 0.0610 0.1699 +72289TIP3 H128474 1.339 4.030 11.096 0.1711 0.3952 -0.2196 +72289TIP3 H228475 1.303 3.976 10.959 -1.3867 0.9387 -0.0442 +72290TIP3 OH228476 9.434 2.694 9.327 -0.1627 -0.0385 -0.0102 +72290TIP3 H128477 9.353 2.730 9.365 -0.1344 -0.7228 0.7338 +72290TIP3 H228478 9.407 2.610 9.290 0.0188 0.1717 -0.6198 +72291TIP3 OH228479 10.221 3.043 7.704 0.0091 0.5311 -0.2719 +72291TIP3 H128480 10.199 2.967 7.757 -0.3374 -0.4465 -1.7441 +72291TIP3 H228481 10.315 3.055 7.717 0.1327 -0.3763 -0.2930 +72292TIP3 OH228482 1.841 11.310 7.980 0.5291 0.3130 0.4539 +72292TIP3 H128483 1.793 11.249 7.924 1.7093 0.1430 -0.4096 +72292TIP3 H228484 1.927 11.271 7.991 0.1598 0.0579 2.9239 +72293TIP3 OH228485 4.505 8.512 14.741 0.1147 -0.0445 -0.1702 +72293TIP3 H128486 4.561 8.440 14.712 0.9480 0.0593 1.1123 +72293TIP3 H228487 4.498 8.500 14.835 -2.0215 -0.0201 -0.2726 +72294TIP3 OH228488 9.724 8.318 13.383 -0.2945 -0.1116 0.2652 +72294TIP3 H128489 9.800 8.367 13.415 0.4805 -0.2575 -1.2441 +72294TIP3 H228490 9.735 8.230 13.420 -0.1550 0.0812 0.6853 +72295TIP3 OH228491 2.533 3.733 10.417 -0.2186 0.2511 -0.4380 +72295TIP3 H128492 2.454 3.758 10.370 -0.2924 -0.4090 -0.6725 +72295TIP3 H228493 2.572 3.816 10.444 0.1836 0.6858 -2.2409 +72296TIP3 OH228494 10.391 1.449 14.584 -0.2431 0.2696 -0.1658 +72296TIP3 H128495 10.388 1.484 14.673 -0.1222 1.4480 -0.6023 +72296TIP3 H228496 10.351 1.363 14.590 -0.1637 0.3073 1.0428 +72297TIP3 OH228497 5.486 3.773 11.232 0.2578 0.6544 0.5556 +72297TIP3 H128498 5.483 3.681 11.260 1.7867 0.1192 -0.8935 +72297TIP3 H228499 5.575 3.801 11.252 0.1242 1.4946 -0.0028 +72298TIP3 OH228500 1.174 6.028 11.612 -0.3835 -0.2439 -0.2269 +72298TIP3 H128501 1.218 6.112 11.604 -0.4765 -0.0331 1.1705 +72298TIP3 H228502 1.081 6.050 11.615 -0.4486 -0.4623 -0.6107 +72299TIP3 OH228503 4.812 4.334 11.667 -0.0260 0.1456 -0.2200 +72299TIP3 H128504 4.790 4.242 11.678 1.3237 -0.2771 -0.8904 +72299TIP3 H228505 4.727 4.378 11.657 -0.6383 -1.1952 -1.1657 +72300TIP3 OH228506 6.232 1.171 8.516 -0.2707 0.6399 0.3616 +72300TIP3 H128507 6.138 1.167 8.534 0.0739 0.9459 2.4598 +72300TIP3 H228508 6.242 1.251 8.464 -1.0143 1.3380 1.2644 +72301TIP3 OH228509 11.036 0.292 13.927 0.4696 0.1812 0.0996 +72301TIP3 H128510 11.041 0.197 13.928 2.7617 0.2453 -0.0205 +72301TIP3 H228511 10.986 0.313 13.848 -1.9562 -0.8931 1.2267 +72302TIP3 OH228512 6.641 3.319 10.751 -0.1330 -0.4751 0.1102 +72302TIP3 H128513 6.653 3.310 10.657 -0.1102 0.6097 0.0007 +72302TIP3 H228514 6.570 3.382 10.761 0.5531 0.2011 0.8255 +72303TIP3 OH228515 6.698 3.093 11.155 0.0016 -1.0168 -0.1017 +72303TIP3 H128516 6.764 3.111 11.221 -0.4582 -0.9892 0.3591 +72303TIP3 H228517 6.747 3.060 11.080 1.0411 2.6581 -1.2716 +72304TIP3 OH228518 7.706 0.998 14.873 -0.3913 -0.0033 -0.2866 +72304TIP3 H128519 7.635 0.945 14.910 -0.9741 0.3359 -0.8958 +72304TIP3 H228520 7.750 1.036 14.949 -1.9198 1.1433 0.0830 +72305TIP3 OH228521 2.326 9.982 8.472 -0.2830 0.5030 -0.3495 +72305TIP3 H128522 2.352 9.910 8.414 -0.1190 1.3228 -1.3278 +72305TIP3 H228523 2.404 10.001 8.524 0.2691 1.1648 -1.3776 +72306TIP3 OH228524 11.240 4.212 7.391 0.9517 -0.1967 -0.0701 +72306TIP3 H128525 11.236 4.308 7.392 -0.9656 -0.2051 -1.4630 +72306TIP3 H228526 11.310 4.190 7.453 1.7954 2.1091 -0.1145 +72307TIP3 OH228527 1.816 0.147 9.722 0.1468 0.2090 -0.1558 +72307TIP3 H128528 1.910 0.165 9.720 0.0870 0.4779 -1.8230 +72307TIP3 H228529 1.783 0.199 9.796 1.4800 -1.0005 1.3691 +72308TIP3 OH228530 10.107 1.167 11.578 0.7733 -0.4700 0.5717 +72308TIP3 H128531 10.094 1.231 11.508 0.5517 -0.2407 0.8210 +72308TIP3 H228532 10.056 1.091 11.552 -0.2613 0.0465 1.0448 +72309TIP3 OH228533 6.604 6.054 16.207 -0.1889 0.5544 0.6342 +72309TIP3 H128534 6.524 6.042 16.156 1.6271 -0.3885 -2.2751 +72309TIP3 H228535 6.613 6.149 16.216 -1.2225 0.7003 0.2715 +72310TIP3 OH228536 9.144 7.835 14.132 0.0204 -0.0445 -0.4899 +72310TIP3 H128537 9.191 7.861 14.053 -2.2166 0.0982 -1.8539 +72310TIP3 H228538 9.100 7.914 14.162 -1.3767 -0.6863 -0.7529 +72311TIP3 OH228539 10.407 1.457 13.632 -0.1935 0.1708 0.1933 +72311TIP3 H128540 10.315 1.443 13.656 -0.4388 1.2939 -0.0076 +72311TIP3 H228541 10.421 1.550 13.648 0.3728 0.4240 -1.5685 +72312TIP3 OH228542 2.879 8.771 10.698 0.8366 0.2963 -0.5597 +72312TIP3 H128543 2.873 8.687 10.653 -1.8747 -0.4340 0.9748 +72312TIP3 H228544 2.833 8.832 10.640 -0.8348 -0.2045 0.1917 +72313TIP3 OH228545 10.412 0.264 11.799 -0.1476 0.3104 -0.0600 +72313TIP3 H128546 10.413 0.244 11.893 -1.3080 -0.9105 -0.2659 +72313TIP3 H228547 10.500 0.243 11.769 0.5153 1.5697 0.8861 +72314TIP3 OH228548 8.548 1.999 9.402 0.1894 0.2010 0.0031 +72314TIP3 H128549 8.554 2.092 9.425 0.0594 0.6472 -1.6532 +72314TIP3 H228550 8.606 1.955 9.464 1.9210 1.6353 -0.5018 +72315TIP3 OH228551 6.672 7.728 7.939 0.0082 0.8671 -0.4596 +72315TIP3 H128552 6.583 7.761 7.953 -0.2173 0.1656 -0.1911 +72315TIP3 H228553 6.672 7.698 7.847 -1.0989 -2.1861 0.3911 +72316TIP3 OH228554 0.489 8.568 9.365 -0.3290 0.0430 0.0129 +72316TIP3 H128555 0.470 8.660 9.379 0.8737 0.0306 2.1073 +72316TIP3 H228556 0.523 8.537 9.449 -0.1739 -2.1813 -0.7919 +72317TIP3 OH228557 6.997 2.065 9.704 0.3244 0.1271 0.4539 +72317TIP3 H128558 6.906 2.060 9.734 0.4878 -0.1462 0.9137 +72317TIP3 H228559 7.033 1.978 9.721 1.7023 1.1994 3.6649 +72318TIP3 OH228560 4.138 0.196 9.434 0.2153 -0.2087 0.0001 +72318TIP3 H128561 4.113 0.205 9.342 -0.2239 -0.5205 0.0906 +72318TIP3 H228562 4.130 0.285 9.469 0.5691 -0.0508 -0.3032 +72319TIP3 OH228563 3.482 11.181 10.434 -0.1154 -0.1552 0.5715 +72319TIP3 H128564 3.423 11.248 10.469 0.5609 1.3878 -1.0778 +72319TIP3 H228565 3.570 11.212 10.455 0.2095 -0.6131 -0.0524 +72320TIP3 OH228566 5.273 6.283 15.450 0.3432 -0.2707 -0.3423 +72320TIP3 H128567 5.287 6.201 15.402 0.0227 -1.2591 1.1875 +72320TIP3 H228568 5.221 6.258 15.526 -2.7392 1.8964 -1.5113 +72321TIP3 OH228569 9.341 2.810 8.287 0.1549 -0.4525 0.6158 +72321TIP3 H128570 9.404 2.775 8.224 1.4251 0.4082 1.3579 +72321TIP3 H228571 9.288 2.872 8.237 0.9293 -0.0303 0.2993 +72322TIP3 OH228572 1.421 8.455 10.748 0.2914 0.0787 -0.3666 +72322TIP3 H128573 1.405 8.383 10.808 -1.0934 1.0628 0.4923 +72322TIP3 H228574 1.345 8.512 10.756 -0.9642 -0.6612 -4.4558 +72323TIP3 OH228575 11.386 10.094 13.070 0.3809 -0.0620 -0.2917 +72323TIP3 H128576 11.388 10.085 12.975 1.1569 -1.1306 -0.1942 +72323TIP3 H228577 11.329 10.023 13.100 1.2749 -0.6415 0.1039 +72324TIP3 OH228578 11.459 8.093 12.916 -0.6203 -0.6367 0.3794 +72324TIP3 H128579 11.463 8.176 12.868 -1.9284 -0.6277 0.2660 +72324TIP3 H228580 11.531 8.099 12.979 0.8174 -0.4191 -1.1870 +72325TIP3 OH228581 5.790 10.541 12.256 -0.5390 -0.3285 0.0628 +72325TIP3 H128582 5.778 10.626 12.297 -1.0698 -0.2243 -0.3158 +72325TIP3 H228583 5.706 10.497 12.266 -0.3026 -0.7707 0.1596 +72326TIP3 OH228584 0.148 7.855 11.054 -0.3734 0.1482 0.1252 +72326TIP3 H128585 0.054 7.843 11.066 -0.0139 -3.4651 0.1778 +72326TIP3 H228586 0.180 7.882 11.140 -1.2554 1.0844 0.1844 +72327TIP3 OH228587 0.961 11.310 9.271 -0.4675 -0.1242 -0.2797 +72327TIP3 H128588 0.937 11.291 9.362 0.5783 -0.8744 -0.1381 +72327TIP3 H228589 0.953 11.405 9.264 -0.8257 -0.0827 0.5154 +72328TIP3 OH228590 11.251 5.686 11.522 -0.3583 0.4323 0.0522 +72328TIP3 H128591 11.206 5.607 11.552 -0.8937 0.3861 -0.8412 +72328TIP3 H228592 11.293 5.721 11.601 -2.4341 0.7817 1.0636 +72329TIP3 OH228593 11.649 4.389 8.179 -0.6857 -0.1418 0.0679 +72329TIP3 H128594 11.696 4.350 8.106 1.8947 1.3792 0.7819 +72329TIP3 H228595 11.568 4.423 8.141 -0.3890 -1.2255 -1.6200 +72330TIP3 OH228596 5.537 1.225 8.893 -0.1227 0.0268 -0.1359 +72330TIP3 H128597 5.597 1.172 8.945 -1.5932 -1.5718 0.0400 +72330TIP3 H228598 5.555 1.200 8.803 -0.8385 -0.8715 -0.0512 +72331TIP3 OH228599 11.529 6.628 7.121 -0.3965 -0.5895 0.0651 +72331TIP3 H128600 11.518 6.575 7.042 1.4189 -0.1601 -0.5245 +72331TIP3 H228601 11.446 6.619 7.167 -0.7246 -2.6150 -0.8090 +72332TIP3 OH228602 2.104 2.808 13.899 -0.1156 -0.2419 -0.9640 +72332TIP3 H128603 2.161 2.838 13.828 1.8603 0.5103 0.8369 +72332TIP3 H228604 2.142 2.847 13.978 -0.3600 -3.4994 0.9359 +72333TIP3 OH228605 2.439 6.942 8.683 0.1211 -0.3144 0.0449 +72333TIP3 H128606 2.361 6.961 8.630 0.0272 3.1335 1.1771 +72333TIP3 H228607 2.509 6.991 8.639 0.4691 0.8741 1.8368 +72334TIP3 OH228608 7.697 1.348 9.824 0.0064 -0.1271 -0.2592 +72334TIP3 H128609 7.628 1.283 9.808 0.2138 0.0817 -2.3694 +72334TIP3 H228610 7.767 1.299 9.867 -0.6709 -0.7977 0.1041 +72335TIP3 OH228611 2.488 11.728 15.699 -0.1555 -0.5162 0.4579 +72335TIP3 H128612 2.421 11.693 15.758 -1.1391 -1.2789 -1.0545 +72335TIP3 H228613 2.520 11.651 15.651 1.4122 -0.0773 0.7397 +72336TIP3 OH228614 10.659 6.866 10.980 0.1537 0.3069 0.0594 +72336TIP3 H128615 10.715 6.943 10.988 -0.9020 1.4366 -2.3504 +72336TIP3 H228616 10.584 6.896 10.930 -0.7360 -2.0946 -0.1820 +72337TIP3 OH228617 9.604 1.049 12.559 -0.3624 0.5622 0.2671 +72337TIP3 H128618 9.689 1.010 12.577 -0.5091 -0.2336 -0.6745 +72337TIP3 H228619 9.585 1.103 12.636 0.3852 -0.2928 1.0721 +72338TIP3 OH228620 7.402 10.434 11.041 0.4754 -0.4269 0.5099 +72338TIP3 H128621 7.452 10.355 11.060 0.3873 -0.1859 1.8188 +72338TIP3 H228622 7.463 10.506 11.057 -0.4308 -0.0919 2.9100 +72339TIP3 OH228623 0.666 3.562 13.698 -0.0360 -0.5695 -0.3461 +72339TIP3 H128624 0.625 3.542 13.613 0.9615 0.4971 -1.1053 +72339TIP3 H228625 0.713 3.644 13.683 0.0723 -0.3177 1.2838 +72340TIP3 OH228626 2.114 4.801 15.096 -0.2295 -0.0552 -0.0303 +72340TIP3 H128627 2.028 4.771 15.123 -0.0359 -0.3417 0.2759 +72340TIP3 H228628 2.160 4.721 15.070 -0.5574 0.2383 -1.6712 +72341TIP3 OH228629 10.512 2.346 15.127 0.0653 0.2381 0.2087 +72341TIP3 H128630 10.533 2.253 15.119 1.3094 0.5433 -0.3347 +72341TIP3 H228631 10.551 2.372 15.210 1.5431 0.7005 -0.5829 +72342TIP3 OH228632 6.249 3.059 9.924 0.4610 0.0121 0.1269 +72342TIP3 H128633 6.237 3.147 9.961 -3.9291 -0.4465 0.3721 +72342TIP3 H228634 6.183 3.054 9.855 -0.5033 -3.5377 1.1174 +72343TIP3 OH228635 0.638 8.946 15.720 -0.0333 -0.6274 -0.1522 +72343TIP3 H128636 0.710 8.985 15.770 -1.6455 0.2506 1.5709 +72343TIP3 H228637 0.643 8.852 15.740 1.9140 -0.9575 -1.8050 +72344TIP3 OH228638 4.523 1.035 14.587 -0.3185 -0.1332 -0.5468 +72344TIP3 H128639 4.542 0.964 14.526 0.0456 -0.5213 0.0003 +72344TIP3 H228640 4.525 1.114 14.534 -0.5584 -0.5140 -1.1360 +72345TIP3 OH228641 5.767 3.014 14.377 0.0653 0.2168 0.4008 +72345TIP3 H128642 5.823 3.042 14.450 2.1499 0.5591 -1.2489 +72345TIP3 H228643 5.731 2.931 14.406 0.0945 0.7787 2.1912 +72346TIP3 OH228644 8.498 4.295 14.166 -0.2756 -0.7619 0.3029 +72346TIP3 H128645 8.537 4.268 14.083 1.0000 2.1621 -0.1766 +72346TIP3 H228646 8.547 4.247 14.233 0.6820 -0.9666 -0.5307 +72347TIP3 OH228647 7.567 2.267 11.966 -0.7376 0.4728 0.2869 +72347TIP3 H128648 7.658 2.294 11.972 -0.2016 -1.3086 0.6045 +72347TIP3 H228649 7.519 2.334 12.015 0.1321 2.4346 -1.4073 +72348TIP3 OH228650 2.499 11.402 10.799 0.2210 -0.1864 -0.1507 +72348TIP3 H128651 2.593 11.388 10.801 0.2082 -0.7675 -1.7447 +72348TIP3 H228652 2.470 11.386 10.889 1.3923 -2.0095 -0.0425 +72349TIP3 OH228653 7.886 2.957 9.112 -0.1352 -0.4245 -0.1747 +72349TIP3 H128654 7.952 3.003 9.060 -0.1635 -0.5278 -0.3028 +72349TIP3 H228655 7.803 2.998 9.088 -0.3663 -1.5613 -1.4699 +72350TIP3 OH228656 9.582 7.759 8.293 -0.1948 0.1342 0.5109 +72350TIP3 H128657 9.605 7.835 8.347 0.5780 0.9364 -0.8829 +72350TIP3 H228658 9.581 7.685 8.354 -1.3808 1.3073 1.9840 +72351TIP3 OH228659 0.014 6.027 9.028 -0.4166 -0.3117 -0.0370 +72351TIP3 H128660 0.083 6.092 9.040 -0.6115 0.0001 -0.5608 +72351TIP3 H228661 0.058 5.953 8.986 0.7747 -2.3177 4.1855 +72352TIP3 OH228662 10.098 9.297 9.815 0.1405 -0.4360 -0.3502 +72352TIP3 H128663 10.042 9.219 9.813 0.3515 -0.5841 -0.5732 +72352TIP3 H228664 10.173 9.274 9.759 1.3023 -0.9276 1.3085 +72353TIP3 OH228665 0.115 10.427 10.718 0.4182 -0.0549 0.0659 +72353TIP3 H128666 0.167 10.348 10.708 0.0594 -0.3139 0.2246 +72353TIP3 H228667 0.087 10.426 10.810 -0.2720 -0.1767 -0.1408 +72354TIP3 OH228668 8.177 3.607 16.064 0.2855 0.2422 0.0733 +72354TIP3 H128669 8.081 3.599 16.064 0.2770 0.2655 1.2587 +72354TIP3 H228670 8.208 3.519 16.084 0.4527 0.6056 1.5244 +72355TIP3 OH228671 1.991 4.587 9.622 -0.2296 -0.3021 -0.0481 +72355TIP3 H128672 1.952 4.500 9.628 1.1296 -0.8789 1.0327 +72355TIP3 H228673 2.079 4.572 9.587 0.3107 0.5027 0.8957 +72356TIP3 OH228674 8.057 2.882 7.646 -0.5884 0.2585 -0.1148 +72356TIP3 H128675 8.098 2.840 7.722 1.3476 -0.3260 -1.3870 +72356TIP3 H228676 8.022 2.809 7.595 0.9700 0.2756 -1.3113 +72357TIP3 OH228677 9.456 8.918 14.426 -0.8068 -0.6996 0.3508 +72357TIP3 H128678 9.392 8.848 14.416 -2.6764 0.8687 0.7730 +72357TIP3 H228679 9.499 8.923 14.341 -2.5120 -0.6408 -0.5625 +72358TIP3 OH228680 6.163 11.246 13.611 -0.2750 -0.1434 -0.4432 +72358TIP3 H128681 6.094 11.272 13.549 0.9336 1.8940 -1.0469 +72358TIP3 H228682 6.115 11.223 13.691 -1.6612 2.1549 -0.5142 +72359TIP3 OH228683 6.465 2.631 9.407 0.0805 0.4422 -0.3224 +72359TIP3 H128684 6.458 2.715 9.362 0.4607 1.0922 0.7898 +72359TIP3 H228685 6.464 2.653 9.500 0.4299 -0.7636 -0.0100 +72360TIP3 OH228686 7.699 7.819 10.818 0.3185 0.4227 -0.2734 +72360TIP3 H128687 7.770 7.864 10.862 0.1534 0.1323 0.2984 +72360TIP3 H228688 7.639 7.888 10.791 0.5625 0.6225 -0.3049 +72361TIP3 OH228689 11.306 10.205 14.717 -0.5396 -0.0262 -0.8728 +72361TIP3 H128690 11.279 10.147 14.646 -0.7477 -0.4897 -0.4206 +72361TIP3 H228691 11.382 10.162 14.756 0.2043 0.7281 -1.4381 +72362TIP3 OH228692 10.915 2.899 10.602 -0.1310 0.6650 0.4791 +72362TIP3 H128693 10.880 2.810 10.608 1.2080 0.0494 -0.4678 +72362TIP3 H228694 10.837 2.955 10.594 -1.1054 -0.1760 3.0652 +72363TIP3 OH228695 8.796 1.567 10.513 -0.1750 -0.4177 -0.0116 +72363TIP3 H128696 8.848 1.624 10.570 1.1013 -1.7104 0.1873 +72363TIP3 H228697 8.840 1.481 10.519 -2.6262 -1.7279 0.5624 +72364TIP3 OH228698 2.824 11.335 11.319 0.3288 -0.2510 0.0160 +72364TIP3 H128699 2.798 11.426 11.302 -1.0192 -0.7408 -0.6729 +72364TIP3 H228700 2.915 11.331 11.290 -0.3240 0.2916 -2.2953 +72365TIP3 OH228701 6.107 0.590 17.969 -0.0310 -0.2556 0.5927 +72365TIP3 H128702 6.015 0.581 17.941 -0.3065 0.7639 1.1190 +72365TIP3 H228703 6.158 0.558 17.895 -0.7575 1.6400 -0.7826 +72366TIP3 OH228704 6.521 1.469 10.303 -0.3569 -0.1722 0.2569 +72366TIP3 H128705 6.488 1.379 10.302 0.6451 -0.5698 -1.5602 +72366TIP3 H228706 6.495 1.503 10.388 0.1202 -2.5039 1.4034 +72367TIP3 OH228707 9.819 6.873 15.363 0.4899 0.3583 -0.4221 +72367TIP3 H128708 9.906 6.910 15.380 0.4784 -0.5380 1.9647 +72367TIP3 H228709 9.759 6.939 15.398 0.4127 -0.8553 1.9442 +72368TIP3 OH228710 1.360 4.228 8.756 0.2857 -0.1712 -0.1500 +72368TIP3 H128711 1.363 4.324 8.758 -1.0594 -0.1012 -0.1173 +72368TIP3 H228712 1.398 4.201 8.839 0.5230 0.3497 -0.0841 +72369TIP3 OH228713 1.269 1.154 15.178 -0.2685 -0.3570 0.3240 +72369TIP3 H128714 1.213 1.201 15.240 -0.0980 0.2465 0.0328 +72369TIP3 H228715 1.254 1.062 15.197 0.2522 -0.1825 1.6799 +72370TIP3 OH228716 11.276 4.585 9.674 0.3721 0.5839 -0.2039 +72370TIP3 H128717 11.371 4.579 9.686 0.2558 0.7820 0.8939 +72370TIP3 H228718 11.259 4.530 9.597 1.3117 0.1036 -0.0913 +72371TIP3 OH228719 6.352 0.111 12.545 0.6603 0.7144 -0.3833 +72371TIP3 H128720 6.361 0.206 12.541 2.8434 0.5609 -0.8250 +72371TIP3 H228721 6.410 0.085 12.617 -0.4659 -0.2398 0.2091 +72372TIP3 OH228722 3.770 3.313 12.749 0.4940 -0.6428 1.6601 +72372TIP3 H128723 3.759 3.376 12.678 1.6155 -2.7850 -0.5785 +72372TIP3 H228724 3.688 3.316 12.798 -0.5528 0.5204 -0.0814 +72373TIP3 OH228725 4.466 3.515 15.354 0.1622 0.2997 -0.1924 +72373TIP3 H128726 4.546 3.463 15.354 0.0825 0.1527 0.9326 +72373TIP3 H228727 4.411 3.474 15.421 -2.0142 -1.3286 -2.7308 +72374TIP3 OH228728 11.500 5.815 13.393 0.1660 -0.5569 -0.6881 +72374TIP3 H128729 11.445 5.795 13.317 -1.2127 0.7667 -0.0913 +72374TIP3 H228730 11.565 5.745 13.394 -2.7030 -3.4757 -0.2549 +72375TIP3 OH228731 7.974 9.466 11.198 0.2342 -0.5739 -0.2190 +72375TIP3 H128732 7.978 9.477 11.293 -0.0340 0.8026 -0.3509 +72375TIP3 H228733 7.906 9.400 11.185 1.5495 -2.1799 0.6009 +72376TIP3 OH228734 8.603 5.662 12.404 0.1490 -0.0279 0.5520 +72376TIP3 H128735 8.584 5.686 12.313 0.9937 1.3587 0.7157 +72376TIP3 H228736 8.519 5.630 12.438 -0.2788 -0.1584 -0.5888 +72377TIP3 OH228737 6.220 0.539 13.088 0.1561 0.3645 -0.3948 +72377TIP3 H128738 6.287 0.604 13.109 0.9071 0.0258 -1.6162 +72377TIP3 H228739 6.148 0.559 13.147 1.1130 1.0939 0.5644 +72378TIP3 OH228740 1.597 10.044 10.131 -0.0178 0.2557 -0.0799 +72378TIP3 H128741 1.602 10.137 10.108 0.7262 0.3435 0.4080 +72378TIP3 H228742 1.577 10.044 10.224 0.6961 -0.0746 0.0706 +72379TIP3 OH228743 10.112 11.123 12.909 0.9285 -0.8451 -0.3978 +72379TIP3 H128744 10.111 11.173 12.991 1.1237 -1.3123 -0.1082 +72379TIP3 H228745 10.192 11.153 12.864 0.9338 -0.7448 -0.3234 +72380TIP3 OH228746 10.182 5.191 14.407 -0.1174 0.1956 0.0529 +72380TIP3 H128747 10.182 5.095 14.399 -0.4374 0.2125 -0.1367 +72380TIP3 H228748 10.152 5.207 14.497 3.9066 -0.0059 1.6658 +72381TIP3 OH228749 7.401 9.751 14.851 0.0283 -0.6164 -0.6298 +72381TIP3 H128750 7.341 9.825 14.864 -0.9583 -1.1195 -2.1043 +72381TIP3 H228751 7.411 9.714 14.939 -1.4833 -0.2513 -0.2652 +72382TIP3 OH228752 11.477 7.566 12.962 0.3490 -0.5049 -0.1399 +72382TIP3 H128753 11.394 7.612 12.978 0.3488 0.0933 -1.6738 +72382TIP3 H228754 11.536 7.634 12.929 0.8743 -1.2602 -0.8016 +72383TIP3 OH228755 0.549 3.215 10.585 0.0301 0.2833 -0.0915 +72383TIP3 H128756 0.476 3.225 10.524 -1.1745 -0.6452 1.1376 +72383TIP3 H228757 0.512 3.238 10.670 0.9728 -0.8800 0.6615 +72384TIP3 OH228758 3.091 1.136 11.288 -0.1020 0.0916 0.3285 +72384TIP3 H128759 3.047 1.180 11.215 1.4101 -2.5227 -2.3850 +72384TIP3 H228760 3.177 1.177 11.293 0.0708 -0.2358 0.0977 +72385TIP3 OH228761 4.639 8.634 10.829 -0.0134 0.5159 0.4583 +72385TIP3 H128762 4.619 8.551 10.873 -0.6086 0.5501 0.2463 +72385TIP3 H228763 4.554 8.671 10.806 0.2810 0.7052 -0.3565 +72386TIP3 OH228764 10.551 1.149 13.197 0.1439 -0.6463 0.6569 +72386TIP3 H128765 10.523 1.214 13.262 -1.5469 0.2583 -0.8944 +72386TIP3 H228766 10.635 1.182 13.165 -0.2509 0.3018 0.5573 +72387TIP3 OH228767 4.408 1.394 16.309 -0.1498 -0.0065 0.1981 +72387TIP3 H128768 4.464 1.329 16.267 0.5718 -0.0415 1.2010 +72387TIP3 H228769 4.437 1.478 16.271 -1.7937 -0.2931 -1.8987 +72388TIP3 OH228770 8.680 10.444 13.759 -0.2413 0.6730 -0.1412 +72388TIP3 H128771 8.759 10.464 13.809 0.6441 1.0828 -1.6657 +72388TIP3 H228772 8.608 10.465 13.819 0.7571 -0.9881 1.7606 +72389TIP3 OH228773 2.316 5.648 11.802 -0.6406 0.0484 -0.1286 +72389TIP3 H128774 2.405 5.668 11.830 -0.8291 -2.2386 2.5353 +72389TIP3 H228775 2.309 5.688 11.715 2.1474 2.3106 0.5214 +72390TIP3 OH228776 10.790 11.258 8.550 -0.0933 -0.2818 0.3915 +72390TIP3 H128777 10.849 11.272 8.624 -0.1744 0.8237 0.2593 +72390TIP3 H228778 10.793 11.340 8.500 1.1055 -1.5050 -1.6742 +72391TIP3 OH228779 7.272 2.951 10.419 0.6354 -0.0740 -0.1657 +72391TIP3 H128780 7.280 3.033 10.371 -2.8806 1.4323 1.4446 +72391TIP3 H228781 7.189 2.914 10.389 0.6043 -1.4104 1.4283 +72392TIP3 OH228782 1.754 1.350 14.328 0.0765 0.4017 -0.7094 +72392TIP3 H128783 1.687 1.405 14.369 0.3397 -0.1718 0.5234 +72392TIP3 H228784 1.837 1.382 14.364 0.3969 0.4383 -1.4521 +72393TIP3 OH228785 9.310 2.012 12.881 0.2535 -0.7357 -0.2183 +72393TIP3 H128786 9.249 1.959 12.829 -0.0720 0.2609 -0.8666 +72393TIP3 H228787 9.396 1.974 12.861 -0.0298 -1.4438 -0.1511 +72394TIP3 OH228788 2.340 0.054 9.274 -0.0407 0.1670 -0.4216 +72394TIP3 H128789 2.291 -0.019 9.313 0.3668 -0.2105 -0.6038 +72394TIP3 H228790 2.309 0.131 9.321 -0.5065 -0.1183 -0.2477 +72395TIP3 OH228791 10.666 3.184 12.993 -0.7940 -0.1205 0.1582 +72395TIP3 H128792 10.628 3.227 13.069 2.1140 -1.3722 2.5220 +72395TIP3 H228793 10.606 3.204 12.921 -3.7752 1.0364 2.7490 +72396TIP3 OH228794 4.201 4.823 12.907 -0.3395 0.3337 0.2387 +72396TIP3 H128795 4.289 4.789 12.895 -0.6142 0.2209 -1.7544 +72396TIP3 H228796 4.181 4.806 12.999 1.5571 0.0157 0.6254 +72397TIP3 OH228797 9.836 9.388 7.970 0.2299 0.5512 -0.4546 +72397TIP3 H128798 9.847 9.332 7.893 -0.2185 1.1475 -0.9626 +72397TIP3 H228799 9.856 9.331 8.044 -0.9277 -0.5169 -0.9135 +72398TIP3 OH228800 9.113 6.849 14.991 0.3631 0.2708 0.1962 +72398TIP3 H128801 9.017 6.845 14.991 0.3112 1.2747 0.6854 +72398TIP3 H228802 9.139 6.787 15.059 0.2064 -2.0111 -1.6718 +72399TIP3 OH228803 6.144 8.253 10.083 0.4429 -0.1324 0.1225 +72399TIP3 H128804 6.212 8.216 10.139 -0.0121 -0.7460 0.2796 +72399TIP3 H228805 6.068 8.196 10.096 0.4338 -0.5337 -1.3937 +72400TIP3 OH228806 10.360 10.506 9.694 0.1217 -0.1041 0.3194 +72400TIP3 H128807 10.406 10.519 9.611 -0.9090 -0.5146 -0.3438 +72400TIP3 H228808 10.380 10.415 9.718 -0.9362 -0.5524 -0.3865 +72401TIP3 OH228809 8.893 3.491 15.119 0.2071 -0.3668 0.1947 +72401TIP3 H128810 8.820 3.436 15.146 0.1990 -1.0651 -1.1498 +72401TIP3 H228811 8.956 3.431 15.080 -0.4301 0.6597 -2.6635 +72402TIP3 OH228812 8.956 4.606 8.420 -0.3139 0.1241 0.0610 +72402TIP3 H128813 8.911 4.596 8.504 0.3432 -2.3008 0.1785 +72402TIP3 H228814 8.915 4.541 8.363 1.5342 -0.6517 -0.4558 +72403TIP3 OH228815 7.620 8.331 13.337 0.4657 -0.2584 0.1595 +72403TIP3 H128816 7.617 8.246 13.380 0.9177 -0.1229 0.4668 +72403TIP3 H228817 7.691 8.323 13.273 -0.1664 -0.4418 -0.5339 +72404TIP3 OH228818 0.627 5.854 9.624 -0.0195 -0.3020 0.1828 +72404TIP3 H128819 0.646 5.923 9.688 -1.1505 1.5096 -1.3014 +72404TIP3 H228820 0.667 5.775 9.660 2.5810 1.3922 1.3383 +72405TIP3 OH228821 1.816 7.851 14.829 0.1233 -0.2038 1.0424 +72405TIP3 H128822 1.887 7.790 14.847 0.1335 -0.7973 -0.7531 +72405TIP3 H228823 1.744 7.796 14.798 -0.0113 0.6312 -0.2206 +72406TIP3 OH228824 9.251 4.012 9.302 0.2066 0.5379 0.0980 +72406TIP3 H128825 9.327 4.059 9.337 -0.0157 1.4546 -0.6032 +72406TIP3 H228826 9.288 3.939 9.252 0.6120 0.7088 0.1445 +72407TIP3 OH228827 10.093 3.076 10.240 -0.2350 -0.3590 -0.2937 +72407TIP3 H128828 10.024 3.140 10.257 -0.7571 -0.8982 -0.3798 +72407TIP3 H228829 10.122 3.095 10.151 -0.9422 -0.7566 -0.6122 +72408TIP3 OH228830 1.777 1.936 14.484 -0.6970 -0.1516 -0.6448 +72408TIP3 H128831 1.787 1.929 14.578 1.6616 -1.1695 -0.8980 +72408TIP3 H228832 1.855 1.983 14.455 -0.8326 -0.8042 -2.1804 +72409TIP3 OH228833 11.695 11.511 13.841 -0.2139 -0.1002 0.4627 +72409TIP3 H128834 11.725 11.446 13.777 0.1561 -0.7257 1.2504 +72409TIP3 H228835 11.643 11.573 13.790 1.3050 0.2587 -0.6951 +72410TIP3 OH228836 6.740 4.169 15.180 0.2018 0.3963 0.1754 +72410TIP3 H128837 6.824 4.157 15.224 0.2678 0.0773 -0.0368 +72410TIP3 H228838 6.680 4.111 15.226 0.6144 -1.1047 -1.1176 +72411TIP3 OH228839 6.858 9.250 15.797 0.5290 -0.2683 -0.3256 +72411TIP3 H128840 6.836 9.173 15.848 1.0809 -0.0131 0.3196 +72411TIP3 H228841 6.778 9.273 15.751 0.8340 -2.3158 -1.9995 +72412TIP3 OH228842 1.777 5.504 12.271 -0.4069 0.0389 0.2581 +72412TIP3 H128843 1.764 5.531 12.181 0.3730 3.7250 1.0898 +72412TIP3 H228844 1.871 5.489 12.279 -0.4305 0.0131 0.5234 +72413TIP3 OH228845 11.266 11.588 15.140 1.3447 -0.1373 0.2937 +72413TIP3 H128846 11.309 11.655 15.194 1.4148 -0.6159 0.8349 +72413TIP3 H228847 11.173 11.599 15.159 1.3079 0.1906 -0.0637 +72414TIP3 OH228848 4.335 6.040 9.176 -0.1596 0.2262 -0.5536 +72414TIP3 H128849 4.399 6.110 9.171 -0.2343 0.2585 -1.1474 +72414TIP3 H228850 4.292 6.040 9.091 0.2047 -0.8926 -0.7541 +72415TIP3 OH228851 8.963 3.004 9.287 0.1408 0.4957 -0.4281 +72415TIP3 H128852 9.001 3.092 9.293 1.3463 0.1080 -1.7625 +72415TIP3 H228853 8.885 3.015 9.233 1.1603 0.5434 -1.9631 +72416TIP3 OH228854 5.853 0.076 9.167 -0.2412 -0.5096 0.2581 +72416TIP3 H128855 5.818 0.033 9.246 -0.3399 -0.2240 0.3729 +72416TIP3 H228856 5.919 0.137 9.201 0.3008 -0.9776 0.0489 +72417TIP3 OH228857 3.691 7.096 11.659 0.5139 -0.0147 -0.3671 +72417TIP3 H128858 3.616 7.055 11.702 -1.0442 1.4125 -1.5657 +72417TIP3 H228859 3.743 7.133 11.730 -1.4882 1.4770 0.4295 +72418TIP3 OH228860 3.235 3.045 14.454 -0.7613 0.0404 -0.5036 +72418TIP3 H128861 3.284 3.043 14.372 0.9312 2.5004 0.3494 +72418TIP3 H228862 3.186 3.127 14.451 1.2192 1.4465 1.8510 +72419TIP3 OH228863 7.844 7.666 10.083 0.0408 0.0658 0.3042 +72419TIP3 H128864 7.749 7.676 10.080 -0.0022 -0.5357 -1.3580 +72419TIP3 H228865 7.877 7.721 10.012 1.0510 1.1909 1.6002 +72420TIP3 OH228866 3.672 2.299 12.681 0.0141 0.2195 -0.2041 +72420TIP3 H128867 3.593 2.246 12.669 0.3875 -0.1704 -0.9975 +72420TIP3 H228868 3.681 2.307 12.776 1.2527 -3.1620 0.0992 +72421TIP3 OH228869 9.029 1.268 10.795 -0.1061 -0.2984 0.2604 +72421TIP3 H128870 9.089 1.194 10.788 0.4375 0.0578 1.0882 +72421TIP3 H228871 9.072 1.329 10.854 -0.9919 0.2505 0.3595 +72422TIP3 OH228872 11.452 1.505 8.467 -0.5827 0.0496 0.1279 +72422TIP3 H128873 11.521 1.503 8.401 -0.2021 1.8314 0.4345 +72422TIP3 H228874 11.457 1.419 8.510 1.3559 0.1028 0.0739 +72423TIP3 OH228875 7.683 10.505 9.822 -0.6453 0.2076 -0.0962 +72423TIP3 H128876 7.769 10.463 9.824 -0.9331 -0.4356 -0.6302 +72423TIP3 H228877 7.676 10.550 9.906 0.6042 1.0953 -0.4366 +72424TIP3 OH228878 2.931 2.966 9.975 -0.1044 -0.5420 -0.5050 +72424TIP3 H128879 2.991 2.905 9.932 0.2936 -0.2648 -0.3452 +72424TIP3 H228880 2.980 2.997 10.052 -0.7474 -0.9208 0.0662 +72425TIP3 OH228881 10.731 -0.026 10.094 0.0850 -0.5354 0.4700 +72425TIP3 H128882 10.690 0.059 10.078 1.1926 -0.2774 -1.2513 +72425TIP3 H228883 10.824 -0.006 10.104 0.2300 -1.4454 0.9710 +72426TIP3 OH228884 10.077 11.072 10.259 0.2259 0.3518 0.0393 +72426TIP3 H128885 10.107 11.010 10.326 0.4070 1.0596 0.6267 +72426TIP3 H228886 10.157 11.097 10.213 -0.1899 -2.2327 -2.3370 +72427TIP3 OH228887 8.154 1.434 14.829 0.3400 -0.2602 1.1183 +72427TIP3 H128888 8.221 1.389 14.881 2.6919 -1.2578 -2.4057 +72427TIP3 H228889 8.077 1.378 14.835 1.9277 -2.7366 0.1385 +72428TIP3 OH228890 0.477 5.005 10.857 0.0720 -0.0209 -0.3468 +72428TIP3 H128891 0.449 5.011 10.948 0.9570 -1.6816 0.0569 +72428TIP3 H228892 0.493 4.912 10.842 1.8976 0.4454 -1.5945 +72429TIP3 OH228893 6.504 5.280 11.670 -0.4176 -0.7182 -0.5417 +72429TIP3 H128894 6.436 5.347 11.664 0.4044 0.1318 -0.5150 +72429TIP3 H228895 6.500 5.252 11.762 -1.5725 -1.5937 -0.8347 +72430TIP3 OH228896 8.891 0.125 15.230 -0.8783 -0.3340 -0.0396 +72430TIP3 H128897 8.959 0.166 15.176 -1.5804 -1.8193 -2.1712 +72430TIP3 H228898 8.938 0.063 15.285 -0.2299 0.6621 0.5617 +72431TIP3 OH228899 0.075 5.125 9.414 0.2196 -0.5139 -0.1931 +72431TIP3 H128900 0.073 5.029 9.418 -1.7961 -0.4922 0.7994 +72431TIP3 H228901 0.063 5.153 9.505 -0.6344 0.6404 -0.6311 +72432TIP3 OH228902 7.489 6.732 15.758 0.1267 -0.1390 -0.4495 +72432TIP3 H128903 7.554 6.783 15.806 0.9083 -0.0136 -1.5974 +72432TIP3 H228904 7.532 6.711 15.674 -0.6925 -1.4790 -0.5686 +72433TIP3 OH228905 5.527 7.644 14.177 0.3573 -0.1871 0.4849 +72433TIP3 H128906 5.544 7.737 14.192 0.9622 -0.5048 1.9987 +72433TIP3 H228907 5.478 7.616 14.255 0.1381 -1.1241 0.0265 +72434TIP3 OH228908 6.880 0.122 8.348 -0.3849 0.5161 0.1615 +72434TIP3 H128909 6.825 0.053 8.311 0.6143 0.5130 -1.4800 +72434TIP3 H228910 6.904 0.175 8.272 1.2719 0.9104 0.9219 +72435TIP3 OH228911 10.924 7.088 8.995 0.9708 0.4069 0.0925 +72435TIP3 H128912 10.901 7.173 8.957 -0.8841 -1.1352 -2.5459 +72435TIP3 H228913 10.841 7.054 9.029 1.0106 -1.5515 -1.6004 +72436TIP3 OH228914 3.554 5.028 11.545 0.0529 -0.6881 0.1083 +72436TIP3 H128915 3.520 5.112 11.575 1.2511 -0.5590 1.1707 +72436TIP3 H228916 3.476 4.973 11.535 -0.6602 0.2556 0.3148 +72437TIP3 OH228917 5.520 3.677 10.722 0.2737 -0.0588 -0.1612 +72437TIP3 H128918 5.478 3.594 10.699 2.1105 -1.4679 1.2449 +72437TIP3 H228919 5.491 3.695 10.811 2.2482 -0.8904 0.7188 +72438TIP3 OH228920 5.671 1.815 10.988 -0.0653 0.5698 0.4375 +72438TIP3 H128921 5.718 1.761 10.924 0.3890 1.0293 0.3839 +72438TIP3 H228922 5.712 1.901 10.982 -0.8540 0.9504 0.4572 +72439TIP3 OH228923 6.765 10.538 9.411 0.0618 0.6604 0.4206 +72439TIP3 H128924 6.724 10.588 9.482 0.3363 0.2794 0.8538 +72439TIP3 H228925 6.774 10.450 9.447 0.1687 0.4579 -0.1083 +72440TIP3 OH228926 1.195 4.430 10.243 0.5546 0.1639 -0.1742 +72440TIP3 H128927 1.231 4.485 10.172 -0.9724 0.3840 -0.8045 +72440TIP3 H228928 1.269 4.376 10.270 1.8280 1.7377 -0.2976 +72441TIP3 OH228929 1.639 9.995 7.790 -0.1715 -0.0872 -0.3020 +72441TIP3 H128930 1.710 10.056 7.769 0.4419 -1.1472 -1.4595 +72441TIP3 H228931 1.598 9.977 7.705 -2.4874 1.2566 0.4533 +72442TIP3 OH228932 1.695 3.817 8.561 0.1368 -0.3587 0.2866 +72442TIP3 H128933 1.632 3.855 8.623 0.2067 0.3906 -0.0952 +72442TIP3 H228934 1.653 3.823 8.476 0.4659 -0.4460 0.1154 +72443TIP3 OH228935 0.945 6.871 11.967 -0.6078 0.2360 0.1523 +72443TIP3 H128936 1.038 6.876 11.947 -0.6798 0.9231 -0.0422 +72443TIP3 H228937 0.921 6.780 11.948 -0.1302 0.2299 -0.4593 +72444TIP3 OH228938 10.076 2.077 11.662 0.2461 -0.1134 0.2596 +72444TIP3 H128939 10.087 1.983 11.652 -0.8069 -0.1602 -0.6570 +72444TIP3 H228940 10.119 2.098 11.745 -1.4693 -1.7821 1.6496 +72445TIP3 OH228941 8.737 0.920 12.363 0.0044 0.0305 -0.5690 +72445TIP3 H128942 8.746 0.980 12.437 1.4732 -1.3943 0.4651 +72445TIP3 H228943 8.688 0.971 12.297 0.9124 2.2469 0.3593 +72446TIP3 OH228944 5.932 1.144 8.578 -0.0800 -0.4898 0.0350 +72446TIP3 H128945 5.901 1.153 8.668 0.1344 -2.2308 0.3039 +72446TIP3 H228946 5.960 1.053 8.570 1.5239 0.0611 -1.2879 +72447TIP3 OH228947 8.013 11.632 14.568 -0.6292 -0.3794 -0.0157 +72447TIP3 H128948 8.032 11.700 14.504 -0.7875 -1.1250 -0.8839 +72447TIP3 H228949 8.085 11.637 14.631 -0.1471 -0.0209 -0.5812 +72448TIP3 OH228950 10.789 1.572 8.944 -0.1008 -0.3674 -0.8906 +72448TIP3 H128951 10.834 1.603 9.023 -1.3931 -0.0583 -0.2519 +72448TIP3 H228952 10.787 1.649 8.887 0.1504 -0.3767 -0.9158 +72449TIP3 OH228953 6.539 0.576 12.293 0.3429 0.5224 0.0904 +72449TIP3 H128954 6.612 0.618 12.338 -2.1628 3.0441 2.2143 +72449TIP3 H228955 6.524 0.630 12.215 0.7533 -0.0018 -0.3531 +72450TIP3 OH228956 0.457 5.652 10.004 -0.1936 -0.2140 -0.2438 +72450TIP3 H128957 0.418 5.710 9.940 2.0748 0.3146 -1.2655 +72450TIP3 H228958 0.440 5.693 10.089 2.4536 2.8473 -0.9905 +72451TIP3 OH228959 1.999 4.730 10.991 0.1287 -0.2802 -0.3463 +72451TIP3 H128960 1.943 4.805 11.010 0.2873 -0.3435 0.3903 +72451TIP3 H228961 1.955 4.684 10.919 -0.7903 -0.3502 0.2501 +72452TIP3 OH228962 4.342 11.511 10.677 -0.3537 0.0246 0.1869 +72452TIP3 H128963 4.261 11.463 10.697 0.0082 -0.9947 -0.7015 +72452TIP3 H228964 4.412 11.447 10.691 0.0795 0.0016 -1.8850 +72453TIP3 OH228965 9.985 11.460 11.248 0.1675 -0.3570 0.0854 +72453TIP3 H128966 10.047 11.410 11.300 0.0843 -2.2603 -1.5353 +72453TIP3 H228967 9.946 11.396 11.188 -2.3051 1.0452 0.0419 +72454TIP3 OH228968 11.044 10.550 11.335 -0.2906 0.3132 0.9939 +72454TIP3 H128969 11.097 10.618 11.294 -0.0570 -1.6910 -2.3121 +72454TIP3 H228970 11.096 10.471 11.329 -2.1607 -0.9895 1.0457 +72455TIP3 OH228971 11.617 1.362 9.574 -0.4377 -0.7957 0.2276 +72455TIP3 H128972 11.662 1.335 9.655 -0.7926 -1.0402 0.3424 +72455TIP3 H228973 11.629 1.289 9.514 -0.0300 -0.5458 -0.0041 +72456TIP3 OH228974 3.430 9.533 12.660 -0.3092 -0.0579 -0.1644 +72456TIP3 H128975 3.457 9.623 12.680 -0.1837 0.1064 -1.0279 +72456TIP3 H228976 3.408 9.535 12.566 1.8842 -1.4635 -0.7637 +72457TIP3 OH228977 6.627 5.446 11.228 -0.4008 -0.2068 -0.0318 +72457TIP3 H128978 6.594 5.472 11.314 2.2361 1.9761 0.4534 +72457TIP3 H228979 6.599 5.517 11.170 2.4220 1.2507 0.2264 +72458TIP3 OH228980 5.587 2.281 8.923 0.0447 -0.3174 0.7435 +72458TIP3 H128981 5.575 2.372 8.896 1.2819 -0.3075 0.1785 +72458TIP3 H228982 5.514 2.234 8.882 0.5755 0.0840 -0.7184 +72459TIP3 OH228983 4.301 7.001 10.214 0.7172 0.5273 -0.1869 +72459TIP3 H128984 4.238 6.961 10.155 1.6116 0.3862 -1.0595 +72459TIP3 H228985 4.305 6.941 10.289 -1.3831 1.3610 0.6527 +72460TIP3 OH228986 9.595 2.200 14.624 0.1252 0.6292 0.1437 +72460TIP3 H128987 9.670 2.158 14.665 -0.9397 0.0583 1.6131 +72460TIP3 H228988 9.623 2.218 14.535 2.4365 1.5947 0.9986 +72461TIP3 OH228989 1.133 9.739 12.924 0.0556 -0.4074 0.4780 +72461TIP3 H128990 1.190 9.695 12.861 1.2045 0.7560 0.6780 +72461TIP3 H228991 1.186 9.750 13.002 -0.2140 1.2189 0.4764 +72462TIP3 OH228992 6.396 9.670 11.409 -0.0152 0.0311 -0.1291 +72462TIP3 H128993 6.379 9.673 11.503 -0.2637 -1.7782 -0.0750 +72462TIP3 H228994 6.471 9.728 11.396 0.5542 -0.3437 1.3198 +72463TIP3 OH228995 10.037 2.363 12.317 -0.2830 0.0216 0.0394 +72463TIP3 H128996 9.967 2.425 12.339 -0.0288 0.3409 -0.0367 +72463TIP3 H228997 10.108 2.419 12.285 -0.2200 -0.3415 -0.4714 +72464TIP3 OH228998 10.641 6.383 7.877 -0.0160 0.2598 0.3349 +72464TIP3 H128999 10.712 6.447 7.880 0.2337 0.0142 -0.1588 +72464TIP3 H229000 10.685 6.299 7.864 -0.3891 0.0984 0.0746 +72465TIP3 OH229001 8.002 6.578 12.570 -0.0032 -0.2974 -0.5025 +72465TIP3 H129002 8.011 6.573 12.475 1.8099 0.3273 -0.4070 +72465TIP3 H229003 8.057 6.506 12.602 -0.8379 -0.6885 0.0826 +72466TIP3 OH229004 1.304 9.494 15.904 0.0766 -0.2684 -0.4691 +72466TIP3 H129005 1.308 9.586 15.930 -0.0047 -0.7254 1.2449 +72466TIP3 H229006 1.385 9.456 15.939 -0.0022 -0.9051 -0.9632 +72467TIP3 OH229007 0.438 9.265 10.816 0.2556 -0.2956 0.1394 +72467TIP3 H129008 0.361 9.263 10.759 0.5412 0.7608 -0.3010 +72467TIP3 H229009 0.496 9.198 10.781 -0.0578 -0.4325 -0.1191 +72468TIP3 OH229010 6.555 8.582 9.142 0.2237 0.4278 -1.2127 +72468TIP3 H129011 6.513 8.593 9.227 1.4565 -0.9622 -0.3696 +72468TIP3 H229012 6.576 8.488 9.137 -0.7672 0.2608 -3.5280 +72469TIP3 OH229013 11.456 8.466 11.502 0.3186 -0.2506 0.0302 +72469TIP3 H129014 11.405 8.536 11.542 0.3406 -0.4752 0.4513 +72469TIP3 H229015 11.460 8.490 11.409 -1.1178 -0.5508 -0.1429 +72470TIP3 OH229016 9.026 6.755 14.440 -0.1257 -0.3939 0.1638 +72470TIP3 H129017 9.117 6.785 14.449 -0.8419 2.1138 -0.1916 +72470TIP3 H229018 9.000 6.788 14.354 -1.4763 -0.8112 0.4043 +72471TIP3 OH229019 0.972 9.630 11.602 -0.0234 0.5292 0.0383 +72471TIP3 H129020 0.904 9.604 11.540 -0.5606 -0.6398 1.0783 +72471TIP3 H229021 0.995 9.720 11.577 0.0796 -0.0378 -2.0951 +72472TIP3 OH229022 3.379 3.700 11.475 0.3243 -0.2538 0.1596 +72472TIP3 H129023 3.335 3.703 11.560 1.2771 0.6884 0.6422 +72472TIP3 H229024 3.328 3.637 11.424 0.0498 -1.2280 1.5957 +72473TIP3 OH229025 8.547 9.507 10.710 0.2248 0.8631 -0.4655 +72473TIP3 H129026 8.631 9.461 10.705 0.2200 0.9587 -1.6533 +72473TIP3 H229027 8.546 9.546 10.797 2.2567 2.4747 -1.1050 +72474TIP3 OH229028 10.617 0.386 9.713 -0.4235 0.2399 0.2899 +72474TIP3 H129029 10.648 0.306 9.670 -1.1679 0.6326 -1.0325 +72474TIP3 H229030 10.689 0.448 9.703 -1.3479 1.0307 -2.4485 +72475TIP3 OH229031 3.284 11.139 9.975 0.2080 -0.0518 0.3187 +72475TIP3 H129032 3.299 11.192 10.054 -0.3320 1.1534 -0.3563 +72475TIP3 H229033 3.365 11.147 9.925 -0.4058 1.4423 -0.4949 +72476TIP3 OH229034 11.501 7.407 11.058 -0.3837 -0.5193 0.1598 +72476TIP3 H129035 11.518 7.398 10.964 0.4480 0.1166 0.2320 +72476TIP3 H229036 11.409 7.431 11.065 -0.4783 -0.6932 -0.4830 +72477TIP3 OH229037 11.417 6.429 10.675 0.5364 0.1686 -0.4354 +72477TIP3 H129038 11.464 6.503 10.635 -0.2555 -0.7897 -3.3724 +72477TIP3 H229039 11.335 6.466 10.705 1.2405 0.9629 0.5892 +72478TIP3 OH229040 1.125 5.829 11.794 -0.7021 -0.3803 -0.1653 +72478TIP3 H129041 1.187 5.766 11.758 -0.2670 -0.2925 0.4195 +72478TIP3 H229042 1.109 5.891 11.722 -0.3332 -0.5650 -0.4077 +72479TIP3 OH229043 8.692 7.185 8.553 -0.3429 0.2567 0.1362 +72479TIP3 H129044 8.610 7.232 8.537 0.2464 1.1282 -0.4363 +72479TIP3 H229045 8.677 7.138 8.635 -1.1893 0.9303 0.3872 +72480TIP3 OH229046 2.585 6.767 6.903 -0.0940 -0.1822 0.0961 +72480TIP3 H129047 2.611 6.712 6.977 0.1385 -0.8159 -0.4406 +72480TIP3 H229048 2.505 6.726 6.870 -0.8140 0.7304 0.6518 +72481TIP3 OH229049 10.463 3.863 11.608 0.1198 -0.0892 -0.3663 +72481TIP3 H129050 10.466 3.958 11.606 3.3123 -0.0180 0.9722 +72481TIP3 H229051 10.414 3.838 11.530 1.0416 2.6318 -1.9418 +72482TIP3 OH229052 6.000 0.835 10.162 0.2779 0.5255 0.4996 +72482TIP3 H129053 6.057 0.760 10.146 0.7262 1.0242 -0.3479 +72482TIP3 H229054 5.922 0.798 10.203 -0.9518 -0.9418 -2.8357 +72483TIP3 OH229055 1.910 4.538 12.604 0.7150 -0.6319 0.0843 +72483TIP3 H129056 1.921 4.444 12.589 1.4056 -0.2912 -1.9540 +72483TIP3 H229057 1.999 4.572 12.609 0.5121 0.0933 -0.8084 +72484TIP3 OH229058 5.898 10.495 14.608 0.2961 0.1115 0.0775 +72484TIP3 H129059 5.851 10.419 14.641 1.7902 -0.2940 1.4207 +72484TIP3 H229060 5.973 10.458 14.560 -0.8850 0.7224 -2.4401 +72485TIP3 OH229061 0.886 2.236 12.708 -0.2249 0.1426 -0.2757 +72485TIP3 H129062 0.910 2.327 12.692 0.0710 -0.2256 -2.2496 +72485TIP3 H229063 0.949 2.186 12.656 0.3938 -1.2722 1.7433 +72486TIP3 OH229064 3.312 11.065 10.700 0.2208 0.1646 0.3015 +72486TIP3 H129065 3.407 11.075 10.700 -0.0081 3.3174 0.2551 +72486TIP3 H229066 3.292 11.019 10.781 1.8259 -1.7213 -0.3102 +72487TIP3 OH229067 11.306 0.789 12.954 0.1296 0.5319 0.6337 +72487TIP3 H129068 11.275 0.749 12.873 -2.1078 3.0631 0.0939 +72487TIP3 H229069 11.272 0.733 13.024 -0.3830 -0.1175 -0.1262 +72488TIP3 OH229070 4.559 10.291 12.294 0.0932 0.0692 -0.0886 +72488TIP3 H129071 4.470 10.318 12.319 -0.1261 -1.0199 0.3692 +72488TIP3 H229072 4.599 10.264 12.376 0.7086 0.1579 -0.3594 +72489TIP3 OH229073 3.755 5.578 8.447 -0.4176 0.9019 -0.1629 +72489TIP3 H129074 3.799 5.536 8.373 1.6888 2.8911 -0.1744 +72489TIP3 H229075 3.794 5.538 8.525 -1.5323 -0.1191 -0.1052 +72490TIP3 OH229076 8.432 11.524 12.291 0.1208 -0.3527 0.0906 +72490TIP3 H129077 8.386 11.462 12.235 -0.3345 1.2027 -1.3560 +72490TIP3 H229078 8.504 11.474 12.329 -0.4099 -1.8230 -0.7646 +72491TIP3 OH229079 0.258 9.981 10.418 0.1081 0.4231 0.0479 +72491TIP3 H129080 0.186 9.932 10.378 0.4262 0.4524 -0.5684 +72491TIP3 H229081 0.236 10.073 10.402 -0.6741 0.5335 1.5176 +72492TIP3 OH229082 10.216 0.452 11.069 0.0326 -0.5715 0.1021 +72492TIP3 H129083 10.299 0.486 11.036 0.0957 0.1090 0.9225 +72492TIP3 H229084 10.180 0.523 11.122 -1.1560 -0.8077 -0.3648 +72493TIP3 OH229085 9.215 9.724 11.068 -0.5488 0.5001 -0.2897 +72493TIP3 H129086 9.234 9.687 10.982 -1.4088 -0.1832 -0.1982 +72493TIP3 H229087 9.221 9.649 11.128 -1.1899 0.7286 0.0608 +72494TIP3 OH229088 8.950 8.440 12.540 -0.3671 -0.1644 -0.0817 +72494TIP3 H129089 9.033 8.486 12.529 -0.4392 -0.3919 -1.8055 +72494TIP3 H229090 8.958 8.396 12.624 0.8866 0.5609 0.2000 +72495TIP3 OH229091 0.145 10.509 9.480 -0.1139 -0.1034 0.1638 +72495TIP3 H129092 0.068 10.532 9.428 0.9833 -0.0530 -1.5060 +72495TIP3 H229093 0.111 10.497 9.569 -2.2726 -1.3915 -0.7471 +72496TIP3 OH229094 0.416 3.377 9.255 0.3116 -0.3832 0.5649 +72496TIP3 H129095 0.461 3.420 9.327 -1.0236 0.6488 0.8228 +72496TIP3 H229096 0.365 3.307 9.296 0.9413 -0.9537 0.3878 +72497TIP3 OH229097 0.711 9.805 10.597 0.1256 0.1613 -0.2161 +72497TIP3 H129098 0.628 9.793 10.551 0.3111 0.8299 -0.7467 +72497TIP3 H229099 0.692 9.872 10.663 -0.0430 -0.5150 0.4228 +72498TIP3 OH229100 6.667 8.993 10.961 -0.1102 -0.6160 0.1803 +72498TIP3 H129101 6.755 8.984 10.923 -0.3865 3.4247 -2.0248 +72498TIP3 H229102 6.629 8.906 10.957 2.4825 -1.7589 -2.3821 +72499TIP3 OH229103 1.108 5.229 13.773 -0.0189 0.0492 -0.1483 +72499TIP3 H129104 1.195 5.195 13.794 -0.5197 -1.5537 -0.4817 +72499TIP3 H229105 1.074 5.168 13.707 -1.1425 1.0283 -0.5257 +72500TIP3 OH229106 2.638 1.588 12.215 -0.0125 0.0517 -0.1484 +72500TIP3 H129107 2.602 1.515 12.265 -0.4073 1.0843 1.1262 +72500TIP3 H229108 2.636 1.559 12.124 -0.7024 -1.2867 0.2804 +72501TIP3 OH229109 9.562 1.972 12.733 0.2704 -0.4930 0.0717 +72501TIP3 H129110 9.635 2.032 12.719 0.0722 -0.1028 0.6443 +72501TIP3 H229111 9.488 2.015 12.690 0.1472 -0.3585 0.4116 +72502TIP3 OH229112 1.846 0.397 12.809 0.1662 0.7262 0.1221 +72502TIP3 H129113 1.902 0.466 12.774 -1.1983 2.2268 0.7482 +72502TIP3 H229114 1.779 0.444 12.859 0.0242 -1.1400 1.8111 +72503TIP3 OH229115 1.229 8.630 15.950 -0.9107 0.2971 0.2938 +72503TIP3 H129116 1.267 8.710 15.913 1.7204 0.0101 2.1584 +72503TIP3 H229117 1.241 8.564 15.883 2.9832 -0.0120 1.0774 +72504TIP3 OH229118 2.671 5.057 10.730 -0.1430 0.6924 0.0172 +72504TIP3 H129119 2.721 5.134 10.704 -0.5617 1.5305 1.5774 +72504TIP3 H229120 2.736 4.997 10.767 0.1442 0.4079 -0.9376 +72505TIP3 OH229121 2.139 7.036 14.414 0.1294 0.2907 -1.0376 +72505TIP3 H129122 2.139 6.962 14.475 1.6294 -0.2273 -1.6314 +72505TIP3 H229123 2.102 7.108 14.465 -1.4205 -0.8490 -0.4579 +72506TIP3 OH229124 1.178 10.677 12.003 -0.3765 -0.1378 0.3869 +72506TIP3 H129125 1.117 10.634 12.064 -0.0773 0.3375 1.0343 +72506TIP3 H229126 1.219 10.746 12.055 -0.8379 0.9416 -0.6221 +72507TIP3 OH229127 2.685 1.194 15.630 -0.1683 0.3924 -0.4438 +72507TIP3 H129128 2.642 1.113 15.659 1.4645 0.4005 2.3637 +72507TIP3 H229129 2.628 1.229 15.562 -2.6860 -1.3762 0.6219 +72508TIP3 OH229130 1.348 1.151 13.941 0.0949 -0.1830 0.1127 +72508TIP3 H129131 1.284 1.080 13.942 -1.0285 0.5381 -3.7715 +72508TIP3 H229132 1.427 1.112 13.903 0.6856 -0.1353 1.2512 +72509TIP3 OH229133 6.779 7.599 12.513 0.2396 0.2144 0.0525 +72509TIP3 H129134 6.779 7.631 12.423 1.6092 -0.2411 -0.1201 +72509TIP3 H229135 6.740 7.512 12.507 -0.0650 0.3539 -0.0289 +72510TIP3 OH229136 6.012 9.831 9.324 0.4566 -0.2120 0.1374 +72510TIP3 H129137 6.078 9.839 9.254 0.7677 0.2631 0.4760 +72510TIP3 H229138 6.036 9.899 9.387 -1.2258 0.9713 -0.4257 +72511TIP3 OH229139 5.613 1.191 9.529 -0.3356 0.4209 0.5980 +72511TIP3 H129140 5.635 1.120 9.470 -2.8234 0.5261 -0.6272 +72511TIP3 H229141 5.695 1.214 9.572 0.7649 -2.3828 0.1968 +72512TIP3 OH229142 7.504 2.806 14.019 -0.4652 -0.0353 0.2657 +72512TIP3 H129143 7.541 2.856 14.091 0.2586 -1.0049 0.5762 +72512TIP3 H229144 7.559 2.828 13.944 -0.5948 0.1810 0.2312 +72513TIP3 OH229145 11.530 6.775 12.237 -0.1450 -0.4691 -0.3433 +72513TIP3 H129146 11.600 6.725 12.280 0.7425 -0.1535 -1.3690 +72513TIP3 H229147 11.569 6.804 12.155 -1.0594 0.8691 -0.3295 +72514TIP3 OH229148 4.295 2.427 13.532 0.2666 -0.1262 -0.2784 +72514TIP3 H129149 4.298 2.337 13.501 -1.0014 0.5897 -2.7546 +72514TIP3 H229150 4.387 2.455 13.534 0.5555 -0.9805 -1.0490 +72515TIP3 OH229151 3.308 7.655 10.765 -0.3322 -0.0443 0.3505 +72515TIP3 H129152 3.230 7.667 10.711 0.2688 -1.3571 -0.8820 +72515TIP3 H229153 3.381 7.673 10.706 0.3710 3.0085 1.9511 +72516TIP3 OH229154 9.295 9.592 15.159 -0.3718 0.5954 -0.0007 +72516TIP3 H129155 9.254 9.637 15.233 -0.1220 -0.1023 0.5868 +72516TIP3 H229156 9.339 9.661 15.110 0.6166 0.9309 1.2875 +72517TIP3 OH229157 1.600 3.065 8.739 0.2271 -0.7688 -0.1903 +72517TIP3 H129158 1.533 3.132 8.753 -0.1606 -0.8272 -1.6724 +72517TIP3 H229159 1.663 3.106 8.680 0.6495 -1.2909 -0.1136 +72518TIP3 OH229160 4.327 10.627 9.519 0.6372 -0.6538 -0.3720 +72518TIP3 H129161 4.368 10.614 9.434 0.3654 0.0246 -0.6126 +72518TIP3 H229162 4.241 10.664 9.499 1.0622 0.7108 0.2439 +72519TIP3 OH229163 4.754 9.318 12.664 0.1109 -0.2190 -0.3908 +72519TIP3 H129164 4.692 9.316 12.736 -0.4450 2.3970 -0.7149 +72519TIP3 H229165 4.703 9.347 12.588 1.6161 1.7955 -0.7157 +72520TIP3 OH229166 0.344 3.694 13.105 -0.1000 -0.2522 -0.2395 +72520TIP3 H129167 0.302 3.647 13.033 -1.4753 -2.1274 1.6413 +72520TIP3 H229168 0.403 3.629 13.145 0.5437 0.6996 0.3992 +72521TIP3 OH229169 7.268 2.918 10.758 -0.2568 0.1057 0.1495 +72521TIP3 H129170 7.217 2.930 10.677 1.5353 -1.3528 -1.2951 +72521TIP3 H229171 7.348 2.968 10.743 -0.6425 1.3060 1.8459 +72522TIP3 OH229172 8.566 9.972 13.977 0.3601 -0.3459 -0.3672 +72522TIP3 H129173 8.565 10.059 13.936 -0.2801 0.1459 0.6514 +72522TIP3 H229174 8.609 9.986 14.062 1.0152 -1.2035 -0.5446 +72523TIP3 OH229175 3.682 7.146 12.099 -0.0656 0.0316 -0.1687 +72523TIP3 H129176 3.716 7.090 12.168 1.5266 -0.6353 -1.4312 +72523TIP3 H229177 3.587 7.136 12.105 0.0525 -0.2409 1.6999 +72524TIP3 OH229178 5.622 7.255 14.651 -0.2169 -0.0789 0.6293 +72524TIP3 H129179 5.577 7.172 14.667 -0.3077 -0.0590 0.4798 +72524TIP3 H229180 5.677 7.268 14.728 1.0251 -1.0653 -0.0540 +72525TIP3 OH229181 0.170 6.164 10.245 0.5916 -0.2659 -0.6543 +72525TIP3 H129182 0.091 6.115 10.226 0.1178 -0.1992 0.9784 +72525TIP3 H229183 0.141 6.235 10.304 1.8681 -0.3559 0.1238 +72526TIP3 OH229184 5.289 6.433 13.953 -0.3492 -0.5750 0.3651 +72526TIP3 H129185 5.248 6.364 14.004 -2.1800 -0.6696 -1.1179 +72526TIP3 H229186 5.236 6.439 13.874 1.6866 0.3214 -1.0325 +72527TIP3 OH229187 5.920 10.677 15.911 0.7856 0.2302 0.9426 +72527TIP3 H129188 5.833 10.658 15.947 0.1230 0.1953 -0.5974 +72527TIP3 H229189 5.938 10.603 15.853 2.0143 0.0693 1.4984 +72528TIP3 OH229190 10.425 6.261 8.940 0.9511 0.1471 0.2867 +72528TIP3 H129191 10.478 6.241 8.863 0.8441 -0.1001 0.2765 +72528TIP3 H229192 10.416 6.356 8.940 0.6674 0.1194 -0.1933 +72529TIP3 OH229193 8.425 4.879 11.329 -0.1060 0.2859 -0.1334 +72529TIP3 H129194 8.396 4.949 11.271 -0.2199 0.7755 0.5052 +72529TIP3 H229195 8.379 4.801 11.298 -1.3435 0.8487 0.2373 +72530TIP3 OH229196 3.386 6.427 9.663 -0.0819 0.1531 -0.5309 +72530TIP3 H129197 3.464 6.379 9.637 -0.4166 -1.3258 1.0017 +72530TIP3 H229198 3.402 6.517 9.635 2.3608 -0.0186 0.1175 +72531TIP3 OH229199 9.971 1.355 15.276 0.0281 0.4938 0.2624 +72531TIP3 H129200 10.064 1.333 15.279 0.1046 0.9290 1.6037 +72531TIP3 H229201 9.947 1.372 15.367 -1.5372 -0.2974 0.0308 +72532TIP3 OH229202 2.167 2.683 8.184 -0.2232 0.5186 -0.6050 +72532TIP3 H129203 2.192 2.645 8.100 2.1670 0.3620 0.1041 +72532TIP3 H229204 2.163 2.777 8.168 -0.6732 0.4251 -1.0774 +72533TIP3 OH229205 6.253 -0.031 8.909 0.4857 0.3472 0.0625 +72533TIP3 H129206 6.342 -0.005 8.887 1.3428 -0.7396 2.0072 +72533TIP3 H229207 6.205 0.051 8.917 1.0263 0.9137 -1.9315 +72534TIP3 OH229208 11.515 4.187 13.008 -0.3218 -0.0895 0.2507 +72534TIP3 H129209 11.558 4.102 13.000 -0.9243 -0.3814 0.0100 +72534TIP3 H229210 11.585 4.247 13.030 0.2411 -0.5237 -0.2996 +72535TIP3 OH229211 9.572 1.799 11.482 0.2512 -0.6032 0.0210 +72535TIP3 H129212 9.661 1.785 11.515 -0.2243 -2.1959 0.7346 +72535TIP3 H229213 9.584 1.854 11.404 1.7051 0.4830 0.9568 +72536TIP3 OH229214 4.406 5.282 10.899 0.0541 0.0724 -0.1129 +72536TIP3 H129215 4.326 5.320 10.936 -0.1752 -0.9569 0.4807 +72536TIP3 H229216 4.420 5.331 10.818 -1.8225 -0.4767 -0.8388 +72537TIP3 OH229217 10.527 10.372 14.716 0.4304 -0.0856 -0.2934 +72537TIP3 H129218 10.483 10.309 14.773 -1.3251 0.5047 -0.9526 +72537TIP3 H229219 10.607 10.395 14.764 -1.3032 0.9214 2.3039 +72538TIP3 OH229220 3.650 8.601 11.498 -0.1031 -0.4972 0.7708 +72538TIP3 H129221 3.679 8.556 11.418 1.4987 0.1107 0.9680 +72538TIP3 H229222 3.651 8.533 11.565 -3.5112 -1.5645 -0.0186 +72539TIP3 OH229223 9.384 0.994 14.511 -0.0893 -0.4192 0.1140 +72539TIP3 H129224 9.378 1.047 14.431 -1.1542 -0.3799 0.2021 +72539TIP3 H229225 9.341 0.912 14.488 0.4677 -0.7844 0.3585 +72540TIP3 OH229226 3.733 10.154 10.938 -0.4451 0.2361 0.0840 +72540TIP3 H129227 3.703 10.067 10.910 -0.0047 0.9147 -2.7324 +72540TIP3 H229228 3.667 10.214 10.904 -1.0544 1.0407 2.5077 +72541TIP3 OH229229 7.400 6.441 9.246 -0.2054 -0.3453 -0.3996 +72541TIP3 H129230 7.477 6.419 9.299 -0.2174 0.3791 -0.0582 +72541TIP3 H229231 7.339 6.369 9.260 -0.3872 0.0270 0.9529 +72542TIP3 OH229232 0.698 9.080 13.252 0.1195 0.5189 0.2454 +72542TIP3 H129233 0.667 8.990 13.264 -0.4332 0.9168 1.9700 +72542TIP3 H229234 0.764 9.093 13.320 1.3431 0.9454 -0.9684 +72543TIP3 OH229235 1.239 8.660 10.736 0.3367 0.5889 -0.4154 +72543TIP3 H129236 1.228 8.721 10.663 2.6878 -0.8395 -2.1241 +72543TIP3 H229237 1.154 8.616 10.743 -0.2922 1.5498 -1.5158 +72544TIP3 OH229238 10.783 7.876 9.523 0.2141 -0.0828 -0.9063 +72544TIP3 H129239 10.817 7.813 9.586 -0.4093 -0.3700 -0.8497 +72544TIP3 H229240 10.745 7.946 9.576 -1.1270 -0.7642 -0.9413 +72545TIP3 OH229241 3.337 2.023 8.641 0.4964 0.6728 -0.1250 +72545TIP3 H129242 3.356 1.946 8.586 -0.4540 1.1964 -1.2070 +72545TIP3 H229243 3.385 2.006 8.722 1.0892 -0.6100 -0.7159 +72546TIP3 OH229244 7.141 2.527 9.444 -0.5490 0.3117 -0.0228 +72546TIP3 H129245 7.161 2.498 9.533 -1.6842 1.0990 0.5163 +72546TIP3 H229246 7.045 2.535 9.442 -0.7611 -1.5161 -1.9017 +72547TIP3 OH229247 7.814 9.991 10.874 -0.1661 -0.0277 0.1144 +72547TIP3 H129248 7.773 10.028 10.796 -0.3878 0.1128 0.2962 +72547TIP3 H229249 7.908 9.993 10.856 0.1118 3.3570 1.2535 +72548TIP3 OH229250 3.173 2.726 10.687 0.7214 0.2768 -0.1673 +72548TIP3 H129251 3.110 2.661 10.717 0.3584 1.2860 1.3902 +72548TIP3 H229252 3.245 2.675 10.650 -0.4510 -0.9275 -0.8740 +72549TIP3 OH229253 5.348 9.616 9.858 -0.3120 -0.3105 -0.8733 +72549TIP3 H129254 5.365 9.662 9.775 0.3328 0.7985 -0.1532 +72549TIP3 H229255 5.338 9.524 9.833 2.7566 -0.4733 -1.8858 +72550TIP3 OH229256 6.023 11.205 17.689 -0.4624 0.4795 -0.3166 +72550TIP3 H129257 6.007 11.120 17.730 -2.1043 1.1295 0.4986 +72550TIP3 H229258 6.106 11.235 17.727 -1.7150 0.8641 2.3343 +72551TIP3 OH229259 5.580 8.023 12.681 -0.3052 0.4550 0.2485 +72551TIP3 H129260 5.637 7.951 12.709 -0.3649 0.4635 0.3931 +72551TIP3 H229261 5.492 7.996 12.709 -0.5816 -0.1748 -1.1243 +72552TIP3 OH229262 8.584 6.157 15.113 -0.3252 -0.2359 0.0943 +72552TIP3 H129263 8.642 6.228 15.086 0.8230 -0.5578 1.5995 +72552TIP3 H229264 8.630 6.077 15.085 -0.5739 -0.4576 0.3146 +72553TIP3 OH229265 10.434 3.553 9.160 0.0781 0.0442 0.0372 +72553TIP3 H129266 10.444 3.509 9.244 -1.1170 0.1721 0.2534 +72553TIP3 H229267 10.345 3.535 9.133 0.9444 -1.4326 -2.0598 +72554TIP3 OH229268 10.144 2.643 15.966 -0.3678 -0.7368 -0.0855 +72554TIP3 H129269 10.126 2.678 15.879 1.1687 -0.1360 -0.1873 +72554TIP3 H229270 10.232 2.606 15.959 -0.4650 -1.2187 1.0573 +72555TIP3 OH229271 9.268 10.740 9.045 0.5042 -0.1718 0.0470 +72555TIP3 H129272 9.356 10.735 9.006 0.4277 0.9826 -0.3321 +72555TIP3 H229273 9.213 10.687 8.987 0.7041 0.2105 -0.5039 +72556TIP3 OH229274 9.093 3.005 8.891 -0.0920 -0.6327 0.4731 +72556TIP3 H129275 9.014 2.951 8.884 0.3055 -1.2654 0.7672 +72556TIP3 H229276 9.164 2.946 8.867 0.2037 0.2334 -0.9148 +72557TIP3 OH229277 3.132 11.334 11.329 -0.3022 -0.5552 -0.0359 +72557TIP3 H129278 3.156 11.288 11.248 2.1148 1.1751 -0.3813 +72557TIP3 H229279 3.213 11.337 11.380 -0.6148 2.3471 0.4235 +72558TIP3 OH229280 6.205 6.685 12.381 -0.7836 -0.1086 0.0727 +72558TIP3 H129281 6.207 6.689 12.285 -0.8708 -0.4041 0.0563 +72558TIP3 H229282 6.117 6.712 12.405 -0.6764 0.2277 0.0836 +72559TIP3 OH229283 7.578 7.009 9.718 -0.0775 0.1522 -0.2129 +72559TIP3 H129284 7.499 7.062 9.714 0.3721 0.8089 -0.5866 +72559TIP3 H229285 7.616 7.029 9.803 -0.1553 0.0697 -0.1598 +72560TIP3 OH229286 8.417 1.766 11.682 -0.4551 -0.2609 0.2553 +72560TIP3 H129287 8.462 1.809 11.755 0.0528 1.2179 -0.8719 +72560TIP3 H229288 8.487 1.744 11.620 -0.7049 -2.7665 0.7653 +72561TIP3 OH229289 3.323 10.968 7.749 -0.4068 0.1658 0.0303 +72561TIP3 H129290 3.264 10.992 7.820 0.4005 0.2135 0.7020 +72561TIP3 H229291 3.339 11.051 7.702 -2.2007 -0.1476 -1.2157 +72562TIP3 OH229292 9.956 8.509 8.325 0.1236 0.2172 -0.4700 +72562TIP3 H129293 9.891 8.441 8.307 -0.2632 0.7273 -1.0606 +72562TIP3 H229294 9.905 8.590 8.328 0.5000 0.4332 0.7570 +72563TIP3 OH229295 9.987 3.763 10.927 -0.4520 -1.1441 -0.0982 +72563TIP3 H129296 9.898 3.789 10.949 -0.6735 0.3978 -2.4784 +72563TIP3 H229297 9.990 3.765 10.832 2.7297 1.1370 -0.1054 +72564TIP3 OH229298 0.266 10.585 10.990 0.3355 0.1530 0.0670 +72564TIP3 H129299 0.308 10.558 10.909 0.2821 -0.8596 0.3660 +72564TIP3 H229300 0.188 10.530 10.997 -0.8333 1.6848 -0.2467 +72565TIP3 OH229301 5.135 3.660 14.895 -0.2690 0.1055 -0.5108 +72565TIP3 H129302 5.065 3.642 14.832 -0.9733 -1.1393 0.5598 +72565TIP3 H229303 5.091 3.658 14.980 1.0409 -0.6448 0.1844 +72566TIP3 OH229304 6.811 5.420 9.950 -1.2780 0.4765 -0.6416 +72566TIP3 H129305 6.858 5.486 9.898 -0.0386 -0.4906 -0.8197 +72566TIP3 H229306 6.794 5.349 9.888 -1.0971 -0.0741 -0.0697 +72567TIP3 OH229307 6.636 1.037 8.646 0.4502 0.1193 -0.2964 +72567TIP3 H129308 6.584 1.070 8.720 -0.3593 0.6929 -1.0978 +72567TIP3 H229309 6.649 1.114 8.591 2.1525 -0.0167 -0.1338 +72568TIP3 OH229310 6.068 11.653 13.497 0.0951 0.0368 -0.0202 +72568TIP3 H129311 6.088 11.665 13.405 -1.4946 -0.0985 -0.4139 +72568TIP3 H229312 6.134 11.590 13.528 -0.4275 -1.3013 -1.5093 +72569TIP3 OH229313 10.905 1.902 14.975 -0.1129 0.2766 0.1255 +72569TIP3 H129314 10.928 1.861 15.059 -1.1991 -0.9951 -0.1529 +72569TIP3 H229315 10.863 1.832 14.925 -2.7927 1.8631 -0.0871 +72570TIP3 OH229316 9.606 6.419 7.398 0.2811 -0.0298 0.2117 +72570TIP3 H129317 9.651 6.452 7.320 0.2777 -0.9401 -0.1900 +72570TIP3 H229318 9.574 6.332 7.373 -2.5559 0.9200 0.1578 +72571TIP3 OH229319 6.897 9.434 9.993 -0.3011 -0.4262 0.3414 +72571TIP3 H129320 6.817 9.383 10.006 -0.5219 -0.0762 0.3674 +72571TIP3 H229321 6.946 9.421 10.074 -0.7499 0.0987 0.7095 +72572TIP3 OH229322 2.828 10.618 12.140 -0.3566 0.2627 -0.2098 +72572TIP3 H129323 2.899 10.639 12.080 -1.1431 3.2086 -0.2735 +72572TIP3 H229324 2.753 10.668 12.108 -1.9968 -1.3302 0.8843 +72573TIP3 OH229325 9.325 9.081 15.572 -0.4018 -0.1041 0.5780 +72573TIP3 H129326 9.326 9.022 15.647 -0.5854 0.7102 1.2410 +72573TIP3 H229327 9.307 9.167 15.610 4.1270 1.2393 0.2514 +72574TIP3 OH229328 2.675 4.733 7.478 -1.2470 -0.1221 0.3095 +72574TIP3 H129329 2.651 4.646 7.445 0.9493 -0.5378 -0.3124 +72574TIP3 H229330 2.723 4.774 7.405 -1.5513 1.3203 0.8793 +72575TIP3 OH229331 4.433 2.243 11.038 -0.4654 0.0372 0.1877 +72575TIP3 H129332 4.373 2.284 10.975 0.9849 0.5236 -0.9414 +72575TIP3 H229333 4.388 2.249 11.122 -1.7780 0.8218 -0.5435 +72576TIP3 OH229334 3.163 0.675 13.663 0.3489 0.4871 0.0317 +72576TIP3 H129335 3.191 0.622 13.738 1.7155 1.9886 0.6324 +72576TIP3 H229336 3.212 0.757 13.671 0.2106 0.8710 -2.2680 +72577TIP3 OH229337 11.274 5.931 14.579 0.6990 0.2605 -0.1524 +72577TIP3 H129338 11.336 5.913 14.649 -0.1366 -1.4160 0.2099 +72577TIP3 H229339 11.196 5.881 14.603 -0.6299 1.9187 -0.8414 +72578TIP3 OH229340 9.536 4.638 12.975 -0.0930 -0.3026 -0.5321 +72578TIP3 H129341 9.527 4.556 12.927 -0.9544 0.4608 -1.7219 +72578TIP3 H229342 9.521 4.707 12.910 1.0830 0.8289 0.3217 +72579TIP3 OH229343 9.474 6.912 11.242 -0.4512 0.3463 -0.1987 +72579TIP3 H129344 9.477 6.888 11.334 0.4564 -1.0632 -0.5758 +72579TIP3 H229345 9.430 6.839 11.199 -1.5252 1.3106 -0.8182 +72580TIP3 OH229346 9.503 4.524 12.219 -0.1411 -0.8233 -0.0298 +72580TIP3 H129347 9.558 4.580 12.165 0.2985 -0.4108 0.8332 +72580TIP3 H229348 9.420 4.572 12.227 0.0836 -0.4946 0.3485 +72581TIP3 OH229349 6.064 6.222 10.294 -0.8832 -0.2097 0.7600 +72581TIP3 H129350 5.982 6.243 10.249 -1.5712 -1.0430 1.5669 +72581TIP3 H229351 6.063 6.126 10.300 0.6444 -0.2980 -0.1013 +72582TIP3 OH229352 6.405 9.967 12.318 -0.2487 0.1297 -1.0230 +72582TIP3 H129353 6.472 9.899 12.331 -1.9251 -1.2294 1.4355 +72582TIP3 H229354 6.451 10.049 12.333 0.7068 -0.8250 1.8658 +72583TIP3 OH229355 11.096 5.453 11.977 0.0301 -0.3767 0.2875 +72583TIP3 H129356 11.176 5.404 11.993 0.3392 0.0956 0.1994 +72583TIP3 H229357 11.119 5.517 11.909 -0.6155 -0.7177 -0.2642 +72584TIP3 OH229358 6.932 5.289 13.586 -0.1863 0.5333 0.2093 +72584TIP3 H129359 7.026 5.276 13.598 0.1809 1.7444 -1.1292 +72584TIP3 H229360 6.910 5.362 13.645 -0.5926 -0.6067 1.5275 +72585TIP3 OH229361 8.255 4.134 12.827 0.4060 0.4055 -0.0477 +72585TIP3 H129362 8.339 4.104 12.861 -0.3287 0.8304 2.3801 +72585TIP3 H229363 8.206 4.053 12.811 0.3932 0.1707 1.0743 +72586TIP3 OH229364 11.631 2.493 10.837 -0.0342 0.1558 0.3534 +72586TIP3 H129365 11.694 2.510 10.767 0.3019 -0.5423 0.4757 +72586TIP3 H229366 11.684 2.490 10.917 -0.2810 -0.0207 0.5138 +72587TIP3 OH229367 10.270 7.850 7.982 0.0848 -0.4597 -0.1146 +72587TIP3 H129368 10.340 7.827 7.921 -0.0939 -0.8022 -0.1898 +72587TIP3 H229369 10.206 7.779 7.975 0.8338 -1.3924 1.6783 +72588TIP3 OH229370 3.407 9.815 14.045 -0.0880 -0.1628 -0.3622 +72588TIP3 H129371 3.315 9.841 14.042 -0.5614 -1.7198 -0.2796 +72588TIP3 H229372 3.431 9.800 13.953 -1.2224 -3.8209 -0.2303 +72589TIP3 OH229373 0.888 1.952 9.382 0.1297 -0.2124 0.4672 +72589TIP3 H129374 0.823 1.986 9.320 -1.0191 2.2368 2.8132 +72589TIP3 H229375 0.963 2.010 9.372 0.2996 -0.3929 0.7029 +72590TIP3 OH229376 5.250 9.006 14.646 -0.1983 0.3558 -0.0148 +72590TIP3 H129377 5.265 9.025 14.554 1.5361 0.1081 0.1924 +72590TIP3 H229378 5.169 8.954 14.647 0.4748 -0.7789 -1.5196 +72591TIP3 OH229379 10.019 4.920 12.116 -0.4167 -0.1312 -0.0549 +72591TIP3 H129380 9.995 4.842 12.167 -1.1833 0.7114 0.8992 +72591TIP3 H229381 10.000 4.895 12.025 -2.5996 -0.3848 0.4197 +72592TIP3 OH229382 3.602 5.394 11.262 -0.2483 -0.3102 -0.2947 +72592TIP3 H129383 3.528 5.440 11.223 -0.0116 0.3493 0.0274 +72592TIP3 H229384 3.679 5.444 11.233 -0.1179 0.7941 1.8187 +72593TIP3 OH229385 2.846 4.216 13.529 0.7365 0.0028 0.1977 +72593TIP3 H129386 2.902 4.161 13.584 -0.3478 0.0056 1.3329 +72593TIP3 H229387 2.877 4.200 13.440 0.5662 -2.2960 0.5104 +72594TIP3 OH229388 1.656 1.573 10.743 0.0723 -0.1152 -0.0195 +72594TIP3 H129389 1.576 1.520 10.736 -0.0877 0.1722 -0.3993 +72594TIP3 H229390 1.628 1.653 10.787 0.2918 -0.2903 0.4497 +72595TIP3 OH229391 7.062 0.533 9.840 -0.3315 0.1650 -0.0918 +72595TIP3 H129392 7.080 0.585 9.918 -0.6222 -0.5917 0.4966 +72595TIP3 H229393 6.967 0.529 9.835 -0.3223 -0.5623 0.0641 +72596TIP3 OH229394 10.982 6.040 14.271 1.1461 0.3870 -0.2642 +72596TIP3 H129395 10.963 5.952 14.302 0.4896 0.0320 -1.6067 +72596TIP3 H229396 10.992 6.092 14.351 0.6059 -0.7011 0.5378 +72597TIP3 OH229397 9.490 7.877 7.606 0.0125 -0.0761 0.4018 +72597TIP3 H129398 9.520 7.871 7.515 0.7615 -2.0957 0.7233 +72597TIP3 H229399 9.410 7.826 7.609 1.6680 -2.8455 1.4466 +72598TIP3 OH229400 1.936 2.560 7.876 -0.3342 -0.7693 1.1255 +72598TIP3 H129401 1.852 2.522 7.850 -0.5315 0.3603 -0.0357 +72598TIP3 H229402 2.002 2.505 7.834 -0.5797 -0.4608 0.3092 +72599TIP3 OH229403 9.562 2.447 15.234 -0.3660 0.0343 -0.3459 +72599TIP3 H129404 9.540 2.460 15.141 0.1056 0.7458 -0.3691 +72599TIP3 H229405 9.492 2.493 15.281 1.5560 3.3851 -0.4330 +72600TIP3 OH229406 9.119 3.627 13.896 -0.3953 0.1024 -0.0155 +72600TIP3 H129407 9.131 3.536 13.866 1.1542 0.5165 -0.7546 +72600TIP3 H229408 9.120 3.679 13.815 0.3681 0.9288 0.5143 +72601TIP3 OH229409 1.769 3.192 13.767 -0.2163 0.0101 -0.4413 +72601TIP3 H129410 1.793 3.135 13.840 -0.2999 -1.4899 -1.5333 +72601TIP3 H229411 1.741 3.274 13.809 0.8535 -0.3773 1.1313 +72602TIP3 OH229412 3.780 8.863 12.981 -0.3931 -0.4209 0.0641 +72602TIP3 H129413 3.727 8.803 12.927 -1.2245 0.2242 0.1385 +72602TIP3 H229414 3.819 8.923 12.917 2.2516 -2.2980 -0.2696 +72603TIP3 OH229415 0.252 8.951 10.632 -0.2747 0.2221 0.0424 +72603TIP3 H129416 0.267 8.860 10.605 0.4049 -0.1920 1.7065 +72603TIP3 H229417 0.190 8.985 10.567 -1.2056 -1.6805 -0.1384 +72604TIP3 OH229418 7.801 3.814 12.104 0.6001 0.0766 -0.1260 +72604TIP3 H129419 7.852 3.737 12.127 0.0480 0.1224 1.3747 +72604TIP3 H229420 7.810 3.872 12.180 -0.9361 0.4462 -0.1867 +72605TIP3 OH229421 1.471 9.985 8.885 -0.3500 -0.1963 0.0412 +72605TIP3 H129422 1.465 9.902 8.932 0.2599 0.0489 0.5615 +72605TIP3 H229423 1.412 10.044 8.932 -0.9949 -0.4008 -0.4924 +72606TIP3 OH229424 9.177 5.086 10.527 0.4389 -0.3450 -0.2581 +72606TIP3 H129425 9.128 5.054 10.451 -1.2256 0.9143 0.2271 +72606TIP3 H229426 9.131 5.049 10.602 -0.5344 1.7473 0.2450 +72607TIP3 OH229427 5.641 2.792 13.859 -0.4897 0.6587 0.5283 +72607TIP3 H129428 5.613 2.742 13.782 0.0026 -0.0128 0.7798 +72607TIP3 H229429 5.602 2.878 13.847 0.1123 0.7672 -0.8102 +72608TIP3 OH229430 8.311 5.052 13.714 0.3243 -0.0430 0.9219 +72608TIP3 H129431 8.233 4.997 13.715 0.5801 -0.4590 -0.1849 +72608TIP3 H229432 8.311 5.096 13.799 -1.0266 -0.1438 0.9904 +72609TIP3 OH229433 8.574 0.743 14.467 0.6820 -0.7245 0.1928 +72609TIP3 H129434 8.657 0.791 14.469 1.5683 -2.2166 1.3923 +72609TIP3 H229435 8.507 0.812 14.469 1.8091 0.5663 -2.2109 +72610TIP3 OH229436 2.841 6.039 15.017 -0.0329 -0.3683 -0.1318 +72610TIP3 H129437 2.792 5.988 14.952 -0.5266 -0.8097 0.5623 +72610TIP3 H229438 2.881 5.973 15.073 -0.7089 -0.0015 0.8053 +72611TIP3 OH229439 6.705 3.495 12.868 -0.6294 0.0966 0.3360 +72611TIP3 H129440 6.623 3.542 12.854 -0.1159 0.5594 -1.4084 +72611TIP3 H229441 6.704 3.425 12.802 0.0420 -0.3733 0.8014 +72612TIP3 OH229442 9.878 8.703 11.689 0.6304 -0.1694 -0.3537 +72612TIP3 H129443 9.916 8.618 11.667 0.7884 -1.0086 2.7630 +72612TIP3 H229444 9.857 8.697 11.782 -2.0857 2.2034 -0.6828 +72613TIP3 OH229445 5.007 6.125 15.066 0.2005 0.9116 -0.1365 +72613TIP3 H129446 4.932 6.178 15.095 0.5192 0.6925 1.1627 +72613TIP3 H229447 4.974 6.035 15.066 -0.2718 1.0434 -2.1153 +72614TIP3 OH229448 10.320 10.018 16.397 0.2698 -0.1052 0.7072 +72614TIP3 H129449 10.332 10.113 16.388 1.2036 -0.0760 1.9915 +72614TIP3 H229450 10.407 9.985 16.418 0.2851 -1.4888 -1.2358 +72615TIP3 OH229451 6.388 4.061 13.632 0.5280 -0.1483 0.1063 +72615TIP3 H129452 6.318 4.040 13.571 0.9333 0.2414 -0.5097 +72615TIP3 H229453 6.435 3.979 13.645 -1.2345 -0.9450 2.1581 +72616TIP3 OH229454 3.246 3.271 11.214 0.4206 -0.0495 -0.2633 +72616TIP3 H129455 3.153 3.250 11.207 0.2649 -0.4358 2.0296 +72616TIP3 H229456 3.286 3.230 11.137 -1.0704 -1.3931 -0.3834 +72617TIP3 OH229457 3.569 2.485 9.706 -0.1849 -0.5320 -0.4254 +72617TIP3 H129458 3.544 2.531 9.626 2.5437 -0.1700 -1.1721 +72617TIP3 H229459 3.490 2.487 9.760 -1.2471 1.8264 -1.8911 +72618TIP3 OH229460 6.595 7.537 12.286 -0.1365 0.0612 0.0305 +72618TIP3 H129461 6.619 7.459 12.337 1.4391 0.4922 0.0102 +72618TIP3 H229462 6.518 7.572 12.331 -0.4102 -1.0716 0.4946 +72619TIP3 OH229463 2.159 8.472 9.665 0.0901 -0.5838 0.4649 +72619TIP3 H129464 2.132 8.394 9.617 1.3869 -0.4801 -0.4634 +72619TIP3 H229465 2.135 8.545 9.607 -4.3906 0.1316 2.7197 +72620TIP3 OH229466 6.864 1.493 12.717 -0.4864 0.4676 -0.2215 +72620TIP3 H129467 6.803 1.506 12.789 -0.6733 -3.3314 0.5435 +72620TIP3 H229468 6.814 1.515 12.639 -3.2585 -2.9836 0.3341 +72621TIP3 OH229469 11.036 2.710 8.520 -0.2192 0.2272 0.0562 +72621TIP3 H129470 11.120 2.699 8.477 -0.4562 -0.5425 -0.2442 +72621TIP3 H229471 10.996 2.623 8.515 -0.8236 0.4636 0.6264 +72622TIP3 OH229472 7.534 4.312 13.159 -0.4757 -0.4024 -0.2494 +72622TIP3 H129473 7.546 4.303 13.064 0.9583 -0.4085 -0.0820 +72622TIP3 H229474 7.591 4.245 13.197 -1.7179 -1.0168 0.6162 +72623TIP3 OH229475 3.227 3.927 9.340 0.3091 0.1415 0.4575 +72623TIP3 H129476 3.250 3.841 9.374 0.3584 0.4306 1.1800 +72623TIP3 H229477 3.133 3.936 9.359 -0.1765 -0.5436 -1.3975 +72624TIP3 OH229478 10.326 5.027 11.142 -0.0142 -0.2173 -0.1310 +72624TIP3 H129479 10.418 5.032 11.117 0.1359 -0.7515 0.2889 +72624TIP3 H229480 10.287 5.107 11.107 0.9440 0.8264 1.0864 +72625TIP3 OH229481 7.501 1.566 14.049 0.3449 0.4292 -0.2289 +72625TIP3 H129482 7.524 1.656 14.071 -0.4693 0.4519 0.5835 +72625TIP3 H229483 7.540 1.514 14.119 -1.2514 0.3876 0.6509 +72626TIP3 OH229484 9.751 5.250 14.246 -0.4223 -0.3049 0.0323 +72626TIP3 H129485 9.723 5.326 14.195 1.9455 1.3256 0.9802 +72626TIP3 H229486 9.798 5.195 14.184 -0.4149 0.0133 -0.2496 +72627TIP3 OH229487 6.737 10.585 11.309 -0.0393 0.0761 0.6161 +72627TIP3 H129488 6.726 10.503 11.356 1.3759 -0.3797 0.2269 +72627TIP3 H229489 6.784 10.642 11.370 0.2384 0.0929 0.3925 +72628TIP3 OH229490 1.155 5.239 8.609 0.4864 0.6037 0.6243 +72628TIP3 H129491 1.227 5.210 8.554 0.7020 -0.7563 1.5594 +72628TIP3 H229492 1.180 5.328 8.636 0.6118 1.0893 -1.0110 +72629TIP3 OH229493 5.241 3.512 16.045 -0.4920 0.2477 -0.0432 +72629TIP3 H129494 5.238 3.573 15.971 -0.6000 0.6757 0.3112 +72629TIP3 H229495 5.177 3.445 16.023 0.7045 -0.5866 -1.1569 +72630TIP3 OH229496 8.334 0.102 8.078 0.2495 -0.7259 -0.0978 +72630TIP3 H129497 8.323 0.154 7.998 -0.4105 -1.5723 -0.5722 +72630TIP3 H229498 8.269 0.032 8.070 -1.4195 0.4075 2.2055 +72631TIP3 OH229499 2.954 2.366 8.518 -0.4888 -0.7882 0.0266 +72631TIP3 H129500 2.938 2.442 8.574 -0.7232 -1.0953 0.3829 +72631TIP3 H229501 3.045 2.375 8.491 0.0003 -1.2245 1.3999 +72632TIP3 OH229502 10.015 7.506 7.212 -0.4483 -0.0183 -0.1211 +72632TIP3 H129503 10.027 7.428 7.267 1.3680 0.9213 0.8955 +72632TIP3 H229504 10.012 7.472 7.123 -2.1892 -1.4671 0.4131 +72633TIP3 OH229505 9.103 1.136 11.140 0.8358 0.5742 -0.3511 +72633TIP3 H129506 9.130 1.071 11.075 -0.7792 1.6076 -2.1598 +72633TIP3 H229507 9.103 1.219 11.092 -0.7822 1.3082 0.8570 +72634TIP3 OH229508 8.840 9.902 13.806 -0.8514 -0.1595 -0.0081 +72634TIP3 H129509 8.847 9.991 13.840 0.0371 -0.6452 1.1860 +72634TIP3 H229510 8.867 9.909 13.714 0.0256 0.6670 0.2966 +72635TIP3 OH229511 8.147 4.582 14.122 -0.1438 0.0055 0.0518 +72635TIP3 H129512 8.192 4.498 14.127 0.0233 0.1274 0.6491 +72635TIP3 H229513 8.054 4.559 14.112 0.0333 -0.2431 -1.1037 +72636TIP3 OH229514 2.375 6.083 11.088 0.4015 0.0078 0.4302 +72636TIP3 H129515 2.345 6.161 11.135 0.1340 -0.0237 0.3108 +72636TIP3 H229516 2.314 6.073 11.016 -0.4355 -1.1523 1.2699 +72637TIP3 OH229517 6.581 7.375 13.573 -0.8464 0.4526 -0.0042 +72637TIP3 H129518 6.521 7.444 13.543 -1.1500 -0.1679 -0.8397 +72637TIP3 H229519 6.652 7.375 13.509 -0.5010 0.4351 0.3707 +72638TIP3 OH229520 8.662 6.040 11.308 0.5886 -0.1565 0.3973 +72638TIP3 H129521 8.726 6.066 11.241 0.1233 -0.2377 -0.0810 +72638TIP3 H229522 8.653 5.945 11.297 -0.2929 -0.0235 -0.1512 +72639TIP3 OH229523 5.884 7.792 9.839 -0.2111 0.2660 0.0367 +72639TIP3 H129524 5.857 7.768 9.750 -0.6273 -0.5656 0.3779 +72639TIP3 H229525 5.956 7.733 9.859 -1.5750 -1.1082 1.0766 +72640TIP3 OH229526 2.339 4.169 10.444 0.0642 0.0564 0.3524 +72640TIP3 H129527 2.358 4.259 10.471 0.2652 0.1636 -0.1392 +72640TIP3 H229528 2.247 4.171 10.415 0.2951 0.2841 -0.3919 +72641TIP3 OH229529 8.928 7.293 11.325 0.3488 -0.6569 0.3340 +72641TIP3 H129530 8.938 7.388 11.328 0.0348 -0.5717 -1.0145 +72641TIP3 H229531 8.930 7.271 11.232 -0.6978 -1.8492 0.5643 +72642TIP3 OH229532 11.086 0.213 12.315 -0.0707 -0.0109 -0.2987 +72642TIP3 H129533 11.180 0.228 12.304 0.0446 -0.3228 0.2238 +72642TIP3 H229534 11.045 0.295 12.289 0.3620 0.2079 -0.2947 +72643TIP3 OH229535 11.332 0.810 10.017 0.0092 0.0111 -0.2019 +72643TIP3 H129536 11.355 0.717 10.019 0.6950 0.1778 1.4469 +72643TIP3 H229537 11.415 0.855 9.999 -0.4124 0.2950 -1.5050 +72644TIP3 OH229538 2.565 2.105 12.607 0.2892 0.3346 0.2315 +72644TIP3 H129539 2.510 2.040 12.651 0.8571 -0.5530 -0.3557 +72644TIP3 H229540 2.652 2.094 12.645 1.0595 -1.1962 -1.7965 +72645TIP3 OH229541 9.534 10.102 15.107 -0.0165 0.6146 -0.4847 +72645TIP3 H129542 9.458 10.153 15.081 0.0337 1.1211 0.2990 +72645TIP3 H229543 9.582 10.086 15.026 0.0225 1.9241 -0.7345 +72646TIP3 OH229544 6.624 2.658 15.554 -0.3081 -0.0422 0.3163 +72646TIP3 H129545 6.570 2.683 15.479 -0.2580 0.2729 0.3846 +72646TIP3 H229546 6.709 2.635 15.516 0.2563 1.7396 0.4208 +72647TIP3 OH229547 3.704 7.692 11.130 -0.1585 0.5205 -0.5116 +72647TIP3 H129548 3.664 7.720 11.048 -3.2796 -1.8079 -0.0024 +72647TIP3 H229549 3.709 7.596 11.123 1.3354 0.4005 1.2693 +72648TIP3 OH229550 3.194 11.304 8.385 0.1402 -0.6667 0.1766 +72648TIP3 H129551 3.176 11.222 8.431 1.7048 -1.1379 0.0219 +72648TIP3 H229552 3.230 11.362 8.451 -0.0892 -0.4282 0.0932 +72649TIP3 OH229553 9.748 0.469 12.290 -0.1190 -0.3541 -0.5374 +72649TIP3 H129554 9.657 0.497 12.287 0.2040 0.6554 -1.4487 +72649TIP3 H229555 9.751 0.391 12.235 -0.1446 0.5372 -1.8441 +72650TIP3 OH229556 7.901 6.437 13.258 0.1966 -0.4148 -0.6001 +72650TIP3 H129557 7.917 6.489 13.179 0.1242 0.1594 -0.2421 +72650TIP3 H229558 7.984 6.441 13.307 -0.5278 1.3655 0.5668 +72651TIP3 OH229559 5.479 5.630 14.696 -0.3387 -0.1659 0.8852 +72651TIP3 H129560 5.563 5.647 14.653 -1.8935 1.8321 -1.6714 +72651TIP3 H229561 5.482 5.538 14.720 1.0452 -1.2907 -2.9717 +72652TIP3 OH229562 3.164 11.619 9.824 -0.1928 0.1991 0.0026 +72652TIP3 H129563 3.233 11.607 9.889 -0.6172 0.9336 0.6066 +72652TIP3 H229564 3.083 11.618 9.874 -0.5893 0.0074 -0.6193 +72653TIP3 OH229565 7.083 3.470 10.958 -0.1047 -0.3945 -0.0146 +72653TIP3 H129566 7.097 3.448 11.050 -0.2338 -1.0850 -0.1604 +72653TIP3 H229567 7.005 3.421 10.932 -1.1307 1.1587 -0.0213 +72654TIP3 OH229568 2.619 4.859 8.423 0.1105 0.0923 -0.4791 +72654TIP3 H129569 2.678 4.899 8.487 0.5540 -0.6545 -0.4094 +72654TIP3 H229570 2.574 4.790 8.471 -2.6670 2.1635 0.1449 +72655TIP3 OH229571 10.992 6.638 11.740 0.7904 0.0137 0.3970 +72655TIP3 H129572 10.915 6.692 11.720 0.8406 -0.4959 -1.3984 +72655TIP3 H229573 11.067 6.691 11.711 0.8149 -1.1071 -1.8025 +72656TIP3 OH229574 4.933 1.882 12.596 0.1455 -0.4733 0.3740 +72656TIP3 H129575 4.955 1.975 12.589 -1.0977 0.0788 2.7206 +72656TIP3 H229576 4.937 1.849 12.506 0.2369 1.9298 -0.5646 +72657TIP3 OH229577 10.268 6.617 9.298 -0.7448 0.3166 -0.1582 +72657TIP3 H129578 10.235 6.561 9.368 -0.2891 -0.5864 -0.6613 +72657TIP3 H229579 10.192 6.635 9.243 -0.6894 -0.6845 -0.5821 +72658TIP3 OH229580 1.931 7.762 8.859 -0.0208 -0.0796 -0.0131 +72658TIP3 H129581 1.942 7.700 8.787 -0.3863 -0.8089 0.5492 +72658TIP3 H229582 1.856 7.729 8.908 -0.9831 1.4781 -0.3638 +72659TIP3 OH229583 9.689 0.737 11.581 -0.1465 -0.9862 -0.0433 +72659TIP3 H129584 9.662 0.647 11.564 1.1104 -1.3262 -0.3081 +72659TIP3 H229585 9.779 0.742 11.549 -0.5919 0.7046 -1.1792 +72660TIP3 OH229586 4.453 8.915 16.742 -0.4396 -0.2740 -0.3006 +72660TIP3 H129587 4.402 8.882 16.816 -1.4048 0.3281 -0.6764 +72660TIP3 H229588 4.505 8.840 16.714 -1.3395 -0.9998 -0.0817 +72661TIP3 OH229589 10.407 5.768 12.653 0.0640 -0.4053 -0.0334 +72661TIP3 H129590 10.469 5.841 12.654 1.5579 -1.6055 -0.6130 +72661TIP3 H229591 10.353 5.782 12.731 1.0637 0.6789 0.5079 +72662TIP3 OH229592 6.882 1.045 15.045 -0.3907 -0.1092 0.0755 +72662TIP3 H129593 6.961 1.052 14.992 0.2539 1.7969 1.1683 +72662TIP3 H229594 6.853 1.135 15.057 -0.6727 -0.4547 2.6427 +72663TIP3 OH229595 10.501 9.552 8.419 -0.1906 0.4346 0.0869 +72663TIP3 H129596 10.580 9.606 8.433 0.7822 -0.8174 -0.3490 +72663TIP3 H229597 10.463 9.543 8.506 0.2756 0.8707 0.3458 +72664TIP3 OH229598 6.284 5.451 10.269 -0.4031 0.5732 0.0511 +72664TIP3 H129599 6.281 5.508 10.191 -1.4976 0.8199 0.2574 +72664TIP3 H229600 6.332 5.502 10.334 0.9766 0.1637 -0.5954 +72665TIP3 OH229601 1.139 7.892 11.827 -0.2128 -0.3736 0.0092 +72665TIP3 H129602 1.113 7.959 11.764 -1.9959 -1.0889 -0.0731 +72665TIP3 H229603 1.095 7.812 11.797 -0.2397 -0.9793 1.5567 +72666TIP3 OH229604 1.536 0.266 8.435 -0.0673 0.3779 0.1402 +72666TIP3 H129605 1.471 0.196 8.439 -0.9939 1.1840 -0.2375 +72666TIP3 H229606 1.516 0.313 8.354 0.3573 1.2316 0.5097 +72667TIP3 OH229607 6.013 4.007 8.920 0.1039 -0.0819 0.2407 +72667TIP3 H129608 5.992 3.914 8.907 -0.5911 0.3446 -2.1070 +72667TIP3 H229609 5.934 4.045 8.957 0.4667 -0.4499 1.4173 +72668TIP3 OH229610 1.416 3.996 7.687 0.2673 0.3235 0.0292 +72668TIP3 H129611 1.384 3.908 7.706 -2.7143 0.8777 -1.8346 +72668TIP3 H229612 1.368 4.023 7.610 1.2480 3.5567 0.4047 +72669TIP3 OH229613 4.161 2.290 12.127 -0.7052 0.0903 -0.4546 +72669TIP3 H129614 4.177 2.228 12.198 1.2971 -0.0618 -0.9608 +72669TIP3 H229615 4.161 2.376 12.169 -1.6300 -0.1147 -0.0113 +72670TIP3 OH229616 5.865 0.713 12.568 0.3713 -0.1218 -0.0972 +72670TIP3 H129617 5.872 0.644 12.503 -0.4887 -1.7550 1.4711 +72670TIP3 H229618 5.774 0.711 12.597 0.9576 -0.1900 1.9231 +72671TIP3 OH229619 0.823 8.173 13.528 0.2500 0.0737 -0.6779 +72671TIP3 H129620 0.823 8.180 13.624 -1.3049 -1.0937 -0.5584 +72671TIP3 H229621 0.833 8.264 13.498 0.0835 0.5391 0.5967 +72672TIP3 OH229622 0.709 7.849 13.248 -0.2853 0.2391 0.0666 +72672TIP3 H129623 0.767 7.819 13.318 -0.8440 -1.2147 -0.0701 +72672TIP3 H229624 0.633 7.885 13.294 -1.5246 -2.4198 0.2896 +72673TIP3 OH229625 5.317 10.391 14.315 0.0379 -0.3317 -0.1143 +72673TIP3 H129626 5.382 10.455 14.343 -0.7534 -0.5978 2.6451 +72673TIP3 H229627 5.355 10.349 14.238 2.1959 0.8865 0.2236 +72674TIP3 OH229628 9.845 10.902 8.437 0.3240 0.7738 0.1597 +72674TIP3 H129629 9.808 10.909 8.349 -0.9970 0.1345 0.6352 +72674TIP3 H229630 9.939 10.912 8.424 0.3608 -1.1534 -1.5771 +72675TIP3 OH229631 9.947 8.118 12.393 0.4325 0.6277 -0.3758 +72675TIP3 H129632 9.968 8.127 12.486 -0.3228 -2.0242 0.1375 +72675TIP3 H229633 10.028 8.089 12.352 0.0540 -1.1428 0.0497 +72676TIP3 OH229634 6.973 1.419 15.231 0.1351 -0.3567 -0.2211 +72676TIP3 H129635 6.919 1.375 15.166 1.5751 -1.9230 -0.4320 +72676TIP3 H229636 7.033 1.473 15.180 0.7686 -1.0027 -0.1714 +72677TIP3 OH229637 9.605 6.053 14.508 0.0770 0.0946 0.1663 +72677TIP3 H129638 9.615 6.135 14.556 -0.2475 0.2930 -0.0959 +72677TIP3 H229639 9.544 6.001 14.560 -0.4939 0.4227 -0.1730 +72678TIP3 OH229640 0.386 5.337 12.213 -0.2742 -0.2325 -0.2640 +72678TIP3 H129641 0.398 5.360 12.121 -2.5017 1.1595 -0.2939 +72678TIP3 H229642 0.341 5.252 12.211 -0.0627 -0.3392 -0.4512 +72679TIP3 OH229643 4.982 4.695 12.711 -0.4976 -0.0287 -0.1877 +72679TIP3 H129644 4.994 4.666 12.621 -1.2355 2.1345 -1.0547 +72679TIP3 H229645 5.024 4.781 12.715 -1.8534 0.6269 1.0621 +72680TIP3 OH229646 5.630 6.652 11.794 -0.3271 -0.2104 -0.3200 +72680TIP3 H129647 5.703 6.636 11.734 0.0117 1.1981 -0.3189 +72680TIP3 H229648 5.573 6.576 11.783 1.4453 -1.6953 0.1856 +72681TIP3 OH229649 8.055 11.032 13.568 0.4138 -0.2703 -0.1138 +72681TIP3 H129650 8.100 11.076 13.496 -1.3521 0.2043 -0.9918 +72681TIP3 H229651 8.100 11.062 13.647 0.8594 1.1133 -0.8698 +72682TIP3 OH229652 0.244 11.495 14.741 0.3149 -0.0203 0.4258 +72682TIP3 H129653 0.220 11.584 14.717 0.3190 0.0356 0.6225 +72682TIP3 H229654 0.240 11.494 14.837 0.5667 -0.1593 0.4355 +72683TIP3 OH229655 6.879 0.291 9.692 0.1153 0.1222 0.1065 +72683TIP3 H129656 6.879 0.356 9.622 0.0665 0.2691 0.2429 +72683TIP3 H229657 6.970 0.262 9.698 0.0184 -0.2956 -0.3942 +72684TIP3 OH229658 3.348 3.438 8.333 0.3164 0.0212 -0.1064 +72684TIP3 H129659 3.361 3.358 8.384 2.2157 1.0404 1.1371 +72684TIP3 H229660 3.386 3.419 8.247 0.5186 -0.4991 0.0933 +72685TIP3 OH229661 0.324 3.310 12.870 -0.0852 0.1218 -0.0007 +72685TIP3 H129662 0.415 3.291 12.846 0.1654 0.6940 0.4470 +72685TIP3 H229663 0.285 3.225 12.887 0.6083 -0.0850 0.6157 +72686TIP3 OH229664 5.616 7.928 10.202 0.5051 -0.0765 -0.3445 +72686TIP3 H129665 5.557 7.886 10.139 -0.4815 -0.9078 1.0517 +72686TIP3 H229666 5.580 8.016 10.213 0.2109 -0.1944 -0.3550 +72687TIP3 OH229667 7.885 8.271 14.787 0.1012 -0.2927 0.0679 +72687TIP3 H129668 7.838 8.252 14.705 -2.2650 0.4190 1.1723 +72687TIP3 H229669 7.923 8.187 14.812 -1.5460 -1.2263 -0.3479 +72688TIP3 OH229670 11.322 2.485 8.948 -0.3914 -0.1642 -0.2802 +72688TIP3 H129671 11.411 2.517 8.934 -0.0605 -1.2192 -0.6640 +72688TIP3 H229672 11.309 2.492 9.043 -0.6714 1.9134 -0.4263 +72689TIP3 OH229673 2.013 3.887 14.510 0.3419 0.5909 -0.2669 +72689TIP3 H129674 2.030 3.856 14.599 -1.0023 -0.2472 -0.2708 +72689TIP3 H229675 1.918 3.880 14.500 0.3215 1.9888 -1.3053 +72690TIP3 OH229676 2.878 8.920 15.684 0.5100 0.0096 -0.4871 +72690TIP3 H129677 2.850 8.946 15.772 2.7045 1.2174 -0.0546 +72690TIP3 H229678 2.812 8.958 15.626 0.7135 2.0397 0.4983 +72691TIP3 OH229679 5.146 6.760 12.381 0.0499 -0.1096 -0.0011 +72691TIP3 H129680 5.165 6.723 12.468 0.6611 -1.5472 -0.7240 +72691TIP3 H229681 5.054 6.740 12.366 0.3886 -1.4148 -0.4049 +72692TIP3 OH229682 3.070 1.295 15.396 -0.2347 -0.6921 -0.3765 +72692TIP3 H129683 3.054 1.388 15.412 1.4284 -0.1504 -1.5341 +72692TIP3 H229684 3.090 1.258 15.482 2.0789 0.7073 -0.2202 +72693TIP3 OH229685 0.987 6.384 13.250 0.3905 -0.4622 0.1053 +72693TIP3 H129686 1.014 6.318 13.313 -0.5791 -1.5669 -0.5878 +72693TIP3 H229687 1.017 6.467 13.287 1.1763 -1.2333 1.2530 +72694TIP3 OH229688 8.958 7.826 8.715 -0.2021 0.5198 0.3403 +72694TIP3 H129689 8.898 7.840 8.788 -1.7415 -0.8411 -0.6181 +72694TIP3 H229690 9.021 7.762 8.747 -1.8284 -1.3184 0.0170 +72695TIP3 OH229691 7.180 5.224 11.462 -0.2046 0.0976 0.4258 +72695TIP3 H129692 7.222 5.205 11.378 -1.6927 -2.2688 0.1492 +72695TIP3 H229693 7.195 5.318 11.475 0.8635 0.3361 -2.0192 +72696TIP3 OH229694 4.863 11.715 14.476 0.0249 0.1406 0.5694 +72696TIP3 H129695 4.799 11.657 14.434 0.4478 -0.0232 0.1549 +72696TIP3 H229696 4.947 11.669 14.468 0.5453 1.2610 -0.6514 +72697TIP3 OH229697 3.144 5.128 11.226 0.3020 -0.0635 0.1897 +72697TIP3 H129698 3.212 5.079 11.179 1.0913 1.0046 0.1764 +72697TIP3 H229699 3.136 5.210 11.177 -2.1162 -0.7580 -0.7204 +72698TIP3 OH229700 10.972 4.610 10.496 -0.1244 0.0880 -0.1651 +72698TIP3 H129701 11.010 4.540 10.442 0.8652 -0.9019 1.6946 +72698TIP3 H229702 11.016 4.601 10.580 1.7173 4.4285 -0.4280 +72699TIP3 OH229703 8.664 3.904 14.219 -0.2411 -0.3059 -0.1333 +72699TIP3 H129704 8.677 3.999 14.219 -0.4860 -0.2723 0.4221 +72699TIP3 H229705 8.585 3.891 14.167 0.7227 -0.3468 -1.6738 +72700TIP3 OH229706 9.086 8.058 16.295 -0.5060 0.0337 -0.5433 +72700TIP3 H129707 9.164 8.003 16.286 -1.7133 -1.7351 -0.7090 +72700TIP3 H229708 9.067 8.055 16.389 -0.6423 0.0762 -0.5705 +72701TIP3 OH229709 2.465 1.583 9.436 -0.1734 0.0917 -0.7368 +72701TIP3 H129710 2.442 1.676 9.443 1.1677 0.4412 -0.5941 +72701TIP3 H229711 2.560 1.583 9.422 -0.2268 -1.2459 -1.2820 +72702TIP3 OH229712 1.712 11.269 11.870 -0.2325 -0.5128 0.0715 +72702TIP3 H129713 1.737 11.227 11.788 -0.7540 -0.4000 -0.1487 +72702TIP3 H229714 1.729 11.203 11.937 0.2024 -0.6041 -0.1248 +72703TIP3 OH229715 11.310 5.379 7.674 0.1223 0.3514 -0.5622 +72703TIP3 H129716 11.281 5.447 7.613 -2.4817 -1.2156 -1.2236 +72703TIP3 H229717 11.335 5.305 7.619 0.7730 -0.0112 0.1994 +72704TIP3 OH229718 3.061 7.232 14.226 -0.5756 0.2594 -0.1808 +72704TIP3 H129719 3.091 7.186 14.147 -2.0188 -1.5706 0.2544 +72704TIP3 H229720 3.067 7.324 14.203 -1.4039 -0.2116 -2.6663 +72705TIP3 OH229721 2.789 10.646 13.833 -0.2622 0.6641 0.1025 +72705TIP3 H129722 2.862 10.618 13.778 -1.0476 0.6459 -0.9702 +72705TIP3 H229723 2.785 10.741 13.820 -0.4731 0.6546 0.0925 +72706TIP3 OH229724 6.985 11.052 8.866 -0.2063 -0.1200 -0.1030 +72706TIP3 H129725 7.047 11.118 8.896 -0.1705 -0.1839 -0.0336 +72706TIP3 H229726 7.040 10.980 8.835 -0.0122 -2.4314 4.6082 +72707TIP3 OH229727 0.123 9.993 15.121 0.0497 0.1397 0.4405 +72707TIP3 H129728 0.091 9.921 15.175 -0.4542 0.2405 0.2764 +72707TIP3 H229729 0.104 10.072 15.172 0.8350 0.1496 0.7386 +72708TIP3 OH229730 1.441 6.816 10.862 -0.0677 0.0305 -0.1984 +72708TIP3 H129731 1.491 6.897 10.873 0.4028 -0.2929 0.0531 +72708TIP3 H229732 1.483 6.754 10.921 -0.9838 -0.1494 0.2831 +72709TIP3 OH229733 9.333 8.212 9.729 0.3728 -0.5005 -0.3485 +72709TIP3 H129734 9.392 8.174 9.795 0.0209 -0.1087 0.2051 +72709TIP3 H229735 9.363 8.303 9.721 -0.2724 -0.2448 0.0791 +72710TIP3 OH229736 7.443 9.527 12.066 -0.4226 0.5234 -0.4112 +72710TIP3 H129737 7.402 9.445 12.093 -0.8163 1.3077 1.4759 +72710TIP3 H229738 7.387 9.560 11.995 -0.5719 -0.5420 -0.7987 +72711TIP3 OH229739 0.804 0.275 8.034 -0.1308 0.1041 -0.0786 +72711TIP3 H129740 0.866 0.235 7.972 -0.4325 -0.3965 -0.0659 +72711TIP3 H229741 0.791 0.364 8.001 0.2587 0.0725 -0.3292 +72712TIP3 OH229742 4.654 5.954 12.627 0.2228 0.0226 0.2289 +72712TIP3 H129743 4.695 5.965 12.712 0.6680 1.0607 -0.1051 +72712TIP3 H229744 4.677 6.033 12.578 -1.4900 0.2550 -0.2636 +72713TIP3 OH229745 2.226 0.872 9.625 0.3085 0.0831 0.1852 +72713TIP3 H129746 2.268 0.876 9.539 -1.8602 -2.6477 -1.1308 +72713TIP3 H229747 2.139 0.911 9.612 -0.7469 -2.0210 0.6034 +72714TIP3 OH229748 8.871 4.520 13.310 -0.3324 -0.0943 -0.4102 +72714TIP3 H129749 8.951 4.483 13.346 -0.1377 -0.6341 -1.3562 +72714TIP3 H229750 8.884 4.615 13.314 -0.0345 -0.1561 0.2740 +72715TIP3 OH229751 1.371 7.649 12.527 0.1193 0.7182 0.5363 +72715TIP3 H129752 1.333 7.587 12.590 -0.0291 -0.9938 -1.1453 +72715TIP3 H229753 1.465 7.641 12.540 0.1095 -0.0345 0.1931 +72716TIP3 OH229754 8.977 6.965 14.214 -0.0187 1.1883 -0.2250 +72716TIP3 H129755 9.043 7.031 14.233 0.7071 0.3544 0.2444 +72716TIP3 H229756 8.960 6.974 14.120 0.4504 1.6871 -0.2669 +72717TIP3 OH229757 3.076 3.476 8.400 -0.0341 -0.2920 -0.7755 +72717TIP3 H129758 3.134 3.503 8.329 0.1684 1.8062 0.1076 +72717TIP3 H229759 3.126 3.496 8.480 -0.5671 -1.8521 -0.0111 +72718TIP3 OH229760 10.136 7.773 10.129 0.2405 0.1449 0.5006 +72718TIP3 H129761 10.111 7.764 10.036 0.8409 3.3593 -0.1077 +72718TIP3 H229762 10.052 7.781 10.175 -0.0977 -2.2973 0.4440 +72719TIP3 OH229763 0.458 9.817 10.489 -0.1536 -0.6054 0.1283 +72719TIP3 H129764 0.390 9.876 10.456 0.3092 -0.2949 -0.2793 +72719TIP3 H229765 0.424 9.729 10.471 -0.8141 -0.4724 0.6797 +72720TIP3 OH229766 11.537 2.398 13.476 -0.2463 0.3922 -0.4363 +72720TIP3 H129767 11.602 2.338 13.439 0.2439 0.4065 0.3522 +72720TIP3 H229768 11.467 2.341 13.509 -0.4426 0.3484 -0.9260 +72721TIP3 OH229769 6.345 2.496 8.165 0.4472 -0.2467 0.2418 +72721TIP3 H129770 6.391 2.486 8.248 -0.2641 1.4453 0.8844 +72721TIP3 H229771 6.334 2.406 8.132 0.5957 -0.9565 2.0375 +72722TIP3 OH229772 10.484 1.314 8.469 0.0726 -0.5042 -0.7355 +72722TIP3 H129773 10.574 1.301 8.496 0.3602 1.2646 -0.7303 +72722TIP3 H229774 10.431 1.283 8.543 0.6452 -1.8747 -0.8826 +72723TIP3 OH229775 5.245 11.509 9.099 0.5670 -0.0164 -0.0754 +72723TIP3 H129776 5.321 11.565 9.111 0.0816 0.7467 -0.5075 +72723TIP3 H229777 5.265 11.459 9.020 0.4831 0.4238 -0.3791 +72724TIP3 OH229778 11.243 2.474 12.822 -0.8576 -0.7234 0.2207 +72724TIP3 H129779 11.301 2.398 12.828 -0.8728 -0.7255 0.3394 +72724TIP3 H229780 11.291 2.544 12.866 -0.8340 -0.6583 0.0896 +72725TIP3 OH229781 3.089 5.167 12.144 -0.0623 -0.3061 0.1121 +72725TIP3 H129782 3.114 5.078 12.172 0.3866 0.4678 2.3739 +72725TIP3 H229783 3.037 5.201 12.217 -0.1635 1.3269 -0.6815 +72726TIP3 OH229784 3.802 7.148 9.035 -0.3285 0.1408 0.7552 +72726TIP3 H129785 3.845 7.228 9.005 -0.5106 -0.1479 -0.3315 +72726TIP3 H229786 3.741 7.125 8.965 2.8325 -3.3878 -1.2208 +72727TIP3 OH229787 7.360 11.306 9.175 0.4654 0.3657 -0.2446 +72727TIP3 H129788 7.450 11.317 9.146 0.4419 -0.3657 -0.6381 +72727TIP3 H229789 7.367 11.257 9.257 0.3990 -0.3547 -0.6647 +72728TIP3 OH229790 0.385 10.912 12.498 -0.9037 0.1281 -0.2706 +72728TIP3 H129791 0.411 10.870 12.416 -0.7757 -1.0834 0.3682 +72728TIP3 H229792 0.342 10.993 12.470 -0.9152 -0.2809 -1.5337 +72729TIP3 OH229793 0.736 10.232 8.690 -0.5761 -0.7285 -0.2023 +72729TIP3 H129794 0.669 10.287 8.649 -0.2278 0.3713 0.6315 +72729TIP3 H229795 0.687 10.160 8.729 -1.3950 0.4496 1.0359 +72730TIP3 OH229796 2.202 6.873 15.086 -0.5747 -0.3320 0.0288 +72730TIP3 H129797 2.228 6.954 15.042 0.1596 -0.1047 0.8600 +72730TIP3 H229798 2.243 6.804 15.034 1.0639 -0.0178 0.8335 +72731TIP3 OH229799 7.822 11.044 16.733 -0.2951 0.1683 0.2489 +72731TIP3 H129800 7.905 10.999 16.749 0.5830 0.7360 -2.2394 +72731TIP3 H229801 7.830 11.127 16.779 1.0543 0.7114 -0.8983 +72732TIP3 OH229802 0.210 4.897 7.571 0.2903 -0.1396 -0.2906 +72732TIP3 H129803 0.122 4.859 7.579 0.7941 -1.9466 -2.3458 +72732TIP3 H229804 0.195 4.991 7.559 -1.2552 -0.2169 0.7096 +72733TIP3 OH229805 6.504 7.490 11.019 0.8033 0.8841 -0.3444 +72733TIP3 H129806 6.525 7.420 11.081 -2.5127 -2.1584 -2.2287 +72733TIP3 H229807 6.540 7.458 10.936 -0.2946 1.6901 -1.1530 +72734TIP3 OH229808 9.155 0.754 11.613 0.4991 0.3514 0.3132 +72734TIP3 H129809 9.219 0.823 11.628 0.2171 0.3026 1.8138 +72734TIP3 H229810 9.207 0.677 11.588 0.7325 1.6840 -4.3082 +72735TIP3 OH229811 7.331 4.918 7.660 -0.5262 0.2624 -0.7892 +72735TIP3 H129812 7.348 4.858 7.587 -0.8072 -0.1278 -0.5423 +72735TIP3 H229813 7.236 4.932 7.658 -0.7743 -0.9617 0.4021 +72736TIP3 OH229814 9.503 8.182 10.950 -0.1524 -0.3037 0.3963 +72736TIP3 H129815 9.456 8.215 11.026 1.3935 1.3186 0.7041 +72736TIP3 H229816 9.528 8.092 10.974 2.0379 0.8118 2.7071 +72737TIP3 OH229817 1.668 2.794 12.374 -0.3748 0.7096 -0.7140 +72737TIP3 H129818 1.631 2.706 12.378 -0.5678 0.8377 0.8611 +72737TIP3 H229819 1.756 2.781 12.339 -0.5236 -0.0673 -0.8167 +72738TIP3 OH229820 2.622 4.956 14.019 -0.2220 -0.1189 0.3776 +72738TIP3 H129821 2.619 5.050 14.034 -0.3583 -0.4634 2.9738 +72738TIP3 H229822 2.715 4.934 14.021 -0.2647 -0.2371 1.3958 +72739TIP3 OH229823 7.460 3.029 13.170 -0.0906 -0.8840 -0.6371 +72739TIP3 H129824 7.502 2.957 13.217 1.4353 1.1165 1.2955 +72739TIP3 H229825 7.529 3.066 13.115 -0.2134 0.4233 0.0557 +72740TIP3 OH229826 0.301 0.298 12.166 0.1175 0.0152 0.6976 +72740TIP3 H129827 0.295 0.390 12.189 -0.8950 -0.0673 0.7741 +72740TIP3 H229828 0.389 0.273 12.193 0.7132 1.1603 -0.0825 +72741TIP3 OH229829 1.061 2.827 10.420 0.2201 0.6533 0.2185 +72741TIP3 H129830 1.139 2.878 10.397 0.8744 -0.0484 0.8175 +72741TIP3 H229831 1.093 2.764 10.485 -0.6049 -0.4009 -0.3811 +72742TIP3 OH229832 7.316 7.154 10.023 0.0330 0.2879 -0.2367 +72742TIP3 H129833 7.340 7.117 10.108 0.4583 -1.9709 -1.2490 +72742TIP3 H229834 7.355 7.241 10.022 3.0676 -0.9205 0.5889 +72743TIP3 OH229835 7.722 4.313 12.527 0.4087 0.0351 0.1561 +72743TIP3 H129836 7.692 4.404 12.529 -0.9153 -0.3153 -1.3702 +72743TIP3 H229837 7.814 4.317 12.552 -0.0680 1.5605 1.8573 +72744TIP3 OH229838 7.508 7.420 10.651 -0.0450 0.0164 0.0658 +72744TIP3 H129839 7.579 7.474 10.617 0.4818 -0.9930 -0.4935 +72744TIP3 H229840 7.428 7.465 10.625 0.3467 -0.4702 -2.1307 +72745TIP3 OH229841 11.486 4.240 7.613 0.2461 0.4686 -0.2433 +72745TIP3 H129842 11.395 4.256 7.640 -0.9500 -1.9957 -2.3772 +72745TIP3 H229843 11.481 4.164 7.555 3.6189 0.6794 -1.0267 +72746TIP3 OH229844 7.443 5.910 10.726 -0.3741 -0.0329 -0.2898 +72746TIP3 H129845 7.463 5.821 10.698 -1.7076 -1.0016 1.6751 +72746TIP3 H229846 7.508 5.964 10.681 0.3177 -1.9446 -1.7122 +72747TIP3 OH229847 6.583 7.476 15.421 0.1311 -0.1367 0.0004 +72747TIP3 H129848 6.502 7.524 15.402 0.2398 0.5963 1.2597 +72747TIP3 H229849 6.586 7.407 15.355 -1.7996 -0.5118 0.2278 +72748TIP3 OH229850 5.239 1.103 10.338 -0.0621 -0.4642 -0.0716 +72748TIP3 H129851 5.248 1.028 10.280 -1.3136 -0.3855 -0.3805 +72748TIP3 H229852 5.179 1.162 10.293 0.4118 0.4440 0.4588 +72749TIP3 OH229853 8.916 0.045 12.055 0.2136 0.6359 0.0290 +72749TIP3 H129854 8.845 0.009 12.109 0.6572 1.7463 1.3986 +72749TIP3 H229855 8.880 0.045 11.966 -1.5187 1.1866 0.6842 +72750TIP3 OH229856 11.200 2.979 11.875 -0.3135 0.5374 0.0707 +72750TIP3 H129857 11.119 2.928 11.880 1.4630 -2.7370 -1.0984 +72750TIP3 H229858 11.219 2.984 11.781 1.0675 0.7757 0.3483 +72751TIP3 OH229859 5.411 2.566 13.370 -0.4625 -0.2533 0.4957 +72751TIP3 H129860 5.445 2.656 13.370 1.2407 -0.8668 1.0322 +72751TIP3 H229861 5.376 2.554 13.459 0.7473 -0.5938 0.9581 +72752TIP3 OH229862 1.856 10.264 15.798 0.5398 0.3845 -0.1621 +72752TIP3 H129863 1.875 10.222 15.882 -0.2146 0.8979 0.2791 +72752TIP3 H229864 1.829 10.192 15.741 2.3491 -0.1631 -0.3879 +72753TIP3 OH229865 5.989 5.623 8.659 0.1836 -0.0244 0.1248 +72753TIP3 H129866 6.059 5.602 8.721 -0.4959 -0.6663 0.6743 +72753TIP3 H229867 6.034 5.628 8.574 0.6317 -2.2132 0.1731 +72754TIP3 OH229868 9.292 8.725 14.335 0.6950 0.4158 0.0519 +72754TIP3 H129869 9.290 8.777 14.255 -0.7751 0.8107 0.3079 +72754TIP3 H229870 9.242 8.646 14.313 -1.0093 1.1813 0.9574 +72755TIP3 OH229871 1.360 8.377 14.141 -0.7416 -0.3752 0.0837 +72755TIP3 H129872 1.331 8.450 14.087 -2.8248 0.3596 2.0336 +72755TIP3 H229873 1.294 8.308 14.127 -0.4995 -0.7177 0.5727 +72756TIP3 OH229874 3.216 0.159 9.058 0.0331 0.1447 -0.1774 +72756TIP3 H129875 3.176 0.198 8.980 1.4797 -0.3222 -1.2010 +72756TIP3 H229876 3.185 0.069 9.058 -1.1274 0.5215 0.6415 +72757TIP3 OH229877 4.857 7.271 14.560 -0.0960 -0.7431 -0.1400 +72757TIP3 H129878 4.828 7.358 14.532 -0.7706 -1.1247 -0.6636 +72757TIP3 H229879 4.859 7.219 14.480 -0.8739 -1.5317 0.3293 +72758TIP3 OH229880 6.531 5.223 13.924 0.1976 -0.4453 0.1919 +72758TIP3 H129881 6.592 5.268 13.867 1.5961 -1.9843 0.4075 +72758TIP3 H229882 6.531 5.274 14.005 -0.0371 0.4460 -0.3581 +72759TIP3 OH229883 6.492 8.067 9.222 0.1930 0.2965 -0.3060 +72759TIP3 H129884 6.439 7.989 9.207 -2.3561 2.2429 -2.6323 +72759TIP3 H229885 6.546 8.074 9.143 -0.6020 1.5110 -0.7785 +72760TIP3 OH229886 3.154 10.825 9.189 -0.0056 0.7052 0.4290 +72760TIP3 H129887 3.147 10.869 9.274 -0.8583 1.1157 0.1589 +72760TIP3 H229888 3.130 10.734 9.207 -2.2225 1.2090 0.2977 +72761TIP3 OH229889 6.757 8.553 15.486 0.8259 -0.6370 -0.1513 +72761TIP3 H129890 6.714 8.580 15.404 0.7500 -1.5995 -0.4531 +72761TIP3 H229891 6.801 8.471 15.463 -0.1718 -1.5549 1.0526 +72762TIP3 OH229892 9.845 7.359 11.345 0.2096 -0.0898 0.1037 +72762TIP3 H129893 9.881 7.419 11.280 -1.8512 -0.3568 -1.3893 +72762TIP3 H229894 9.786 7.413 11.397 0.0867 -0.3613 0.2459 +72763TIP3 OH229895 2.197 6.342 14.159 0.0006 -0.2248 0.3459 +72763TIP3 H129896 2.113 6.311 14.125 -0.3222 0.4806 0.4698 +72763TIP3 H229897 2.173 6.397 14.234 0.7239 -2.2916 2.1952 +72764TIP3 OH229898 0.054 5.387 10.830 0.3969 0.4958 0.0460 +72764TIP3 H129899 0.049 5.348 10.742 -0.6004 -1.8778 1.0644 +72764TIP3 H229900 0.126 5.341 10.873 1.3014 2.0883 0.3243 +72765TIP3 OH229901 10.386 10.106 11.615 -0.1561 -0.0772 0.0188 +72765TIP3 H129902 10.326 10.174 11.586 0.1769 0.9429 1.5870 +72765TIP3 H229903 10.446 10.150 11.676 1.4597 -1.3068 -0.5947 +72766TIP3 OH229904 5.067 3.049 10.368 0.3425 -0.4591 -0.1539 +72766TIP3 H129905 5.151 3.010 10.395 -0.0875 -0.2464 1.5763 +72766TIP3 H229906 5.091 3.107 10.296 1.5783 -0.9496 -0.1799 +72767TIP3 OH229907 6.779 4.022 11.429 -0.6498 0.0953 0.2580 +72767TIP3 H129908 6.708 3.959 11.437 0.6460 -1.2329 2.3403 +72767TIP3 H229909 6.752 4.079 11.358 -1.8362 -2.8859 -1.9099 +72768TIP3 OH229910 7.393 10.950 12.207 0.0520 -0.3865 -0.2713 +72768TIP3 H129911 7.418 10.866 12.244 0.2951 -0.7530 -1.2288 +72768TIP3 H229912 7.454 10.963 12.135 0.6264 1.0612 0.4389 +72769TIP3 OH229913 9.128 0.981 9.286 0.2011 0.1478 0.3266 +72769TIP3 H129914 9.098 1.071 9.278 0.3013 0.2248 0.8135 +72769TIP3 H229915 9.213 0.980 9.242 -0.0183 0.1722 -0.1117 +72770TIP3 OH229916 3.082 0.344 11.472 -0.1149 -0.0540 0.0110 +72770TIP3 H129917 3.132 0.303 11.402 -2.0633 0.2878 -1.6603 +72770TIP3 H229918 3.126 0.428 11.486 0.7006 -0.4164 -0.3015 +72771TIP3 OH229919 9.635 7.138 9.707 -0.0483 -0.6863 -0.2090 +72771TIP3 H129920 9.692 7.062 9.696 1.9968 0.7465 -0.0819 +72771TIP3 H229921 9.588 7.146 9.624 1.5249 -0.6875 -1.1321 +72772TIP3 OH229922 7.390 9.962 13.795 0.5874 0.3281 -0.4396 +72772TIP3 H129923 7.390 10.037 13.736 1.1306 0.6447 -0.0490 +72772TIP3 H229924 7.477 9.924 13.786 1.0995 1.0711 1.0005 +72773TIP3 OH229925 7.564 4.121 12.408 -0.3357 0.1606 0.1071 +72773TIP3 H129926 7.619 4.195 12.435 0.1838 -0.0964 -0.2286 +72773TIP3 H229927 7.626 4.050 12.389 -0.7785 -0.1187 -0.3394 +72774TIP3 OH229928 9.865 11.057 9.227 0.2018 0.1139 0.1418 +72774TIP3 H129929 9.950 11.038 9.267 0.9796 1.7390 -0.6318 +72774TIP3 H229930 9.839 10.974 9.186 1.7757 -0.2218 -0.2525 +72775TIP3 OH229931 10.994 0.341 11.561 0.2003 0.0164 -0.1463 +72775TIP3 H129932 10.930 0.402 11.598 -1.3290 -2.0846 0.8865 +72775TIP3 H229933 10.991 0.265 11.619 -0.4569 -2.4415 -3.1151 +72776TIP3 OH229934 8.734 2.316 15.381 0.1817 0.5467 -0.5230 +72776TIP3 H129935 8.829 2.322 15.372 0.6094 -1.7840 1.5324 +72776TIP3 H229936 8.717 2.329 15.474 -1.6014 1.2299 -0.8879 +72777TIP3 OH229937 3.388 8.757 11.529 0.5695 -0.2013 -0.5819 +72777TIP3 H129938 3.457 8.692 11.538 -0.6246 -1.4018 0.2826 +72777TIP3 H229939 3.336 8.748 11.609 -1.1493 -0.0208 -1.6266 +72778TIP3 OH229940 6.531 10.927 11.609 -0.4542 0.1769 -0.0486 +72778TIP3 H129941 6.523 11.022 11.599 1.1138 0.3747 0.3597 +72778TIP3 H229942 6.619 10.907 11.576 -0.3272 -0.9807 0.9465 +72779TIP3 OH229943 8.221 9.951 12.098 -0.3941 0.4116 -0.4077 +72779TIP3 H129944 8.303 9.989 12.130 -0.3614 -1.5970 2.2756 +72779TIP3 H229945 8.228 9.858 12.119 -2.1354 -0.3927 -2.9208 +72780TIP3 OH229946 8.257 9.017 14.587 0.3817 -0.3661 -0.2113 +72780TIP3 H129947 8.319 8.998 14.658 -0.7256 -1.5294 0.4990 +72780TIP3 H229948 8.284 8.958 14.516 0.7671 -0.0598 -0.3211 +72781TIP3 OH229949 7.167 4.450 9.441 -0.3138 -0.0716 0.6452 +72781TIP3 H129950 7.127 4.506 9.508 1.1184 3.4281 -1.1292 +72781TIP3 H229951 7.240 4.502 9.407 1.2751 -3.1868 -1.1585 +72782TIP3 OH229952 4.583 1.072 15.577 -0.2133 0.0729 -0.2986 +72782TIP3 H129953 4.610 0.990 15.535 0.7310 -0.4861 1.3049 +72782TIP3 H229954 4.488 1.076 15.565 -0.4113 -1.7341 0.3527 +72783TIP3 OH229955 10.031 4.249 8.228 0.2550 -0.3192 -0.0008 +72783TIP3 H129956 10.031 4.315 8.297 0.5885 -0.1388 -0.1679 +72783TIP3 H229957 9.941 4.248 8.195 -0.2430 -1.3474 1.3109 +72784TIP3 OH229958 3.934 10.586 8.915 0.3389 0.0946 -0.1913 +72784TIP3 H129959 3.885 10.599 8.996 -0.3251 -1.8369 -0.2230 +72784TIP3 H229960 3.905 10.657 8.858 0.5722 1.2964 1.1347 +72785TIP3 OH229961 3.605 0.042 15.796 0.3497 -0.0680 -0.2020 +72785TIP3 H129962 3.521 0.000 15.811 0.3797 -0.3417 -0.7538 +72785TIP3 H229963 3.649 0.040 15.882 -0.5622 0.9105 0.2967 +72786TIP3 OH229964 5.787 2.829 8.081 -0.9155 -0.4085 -0.2139 +72786TIP3 H129965 5.730 2.905 8.092 -1.3792 -0.9088 1.1861 +72786TIP3 H229966 5.764 2.793 7.995 -1.6524 0.2614 -0.3067 +72787TIP3 OH229967 4.278 2.632 10.636 0.3551 0.1280 -0.1199 +72787TIP3 H129968 4.224 2.711 10.641 2.6618 1.8547 -0.9862 +72787TIP3 H229969 4.292 2.619 10.542 1.1150 -0.4993 0.0714 +72788TIP3 OH229970 6.052 5.606 13.907 0.8521 -0.4864 -0.0160 +72788TIP3 H129971 6.041 5.616 14.001 -0.7583 0.9615 -0.2911 +72788TIP3 H229972 6.146 5.596 13.894 1.1377 -0.3193 1.7060 +72789TIP3 OH229973 3.918 4.086 7.820 0.1341 0.3755 0.2230 +72789TIP3 H129974 3.926 4.156 7.755 -0.2116 -0.3398 -0.6152 +72789TIP3 H229975 3.827 4.089 7.847 0.3642 0.9075 0.9590 +72790TIP3 OH229976 1.314 5.129 13.920 -0.4933 0.0541 0.3233 +72790TIP3 H129977 1.407 5.150 13.932 -0.7051 0.4159 1.4719 +72790TIP3 H229978 1.310 5.034 13.930 -0.0257 -0.1921 -1.4403 +72791TIP3 OH229979 5.102 0.319 15.806 0.0930 0.5785 0.0579 +72791TIP3 H129980 5.081 0.398 15.757 0.2930 1.3206 1.1416 +72791TIP3 H229981 5.160 0.348 15.876 -1.4150 -0.1325 1.7100 +72792TIP3 OH229982 6.608 9.046 12.420 0.1882 0.4594 -0.3806 +72792TIP3 H129983 6.701 9.029 12.406 0.1506 1.3513 -2.0468 +72792TIP3 H229984 6.568 9.035 12.333 -1.0408 1.2965 0.0397 +72793TIP3 OH229985 11.037 9.535 12.316 0.1340 -0.5801 -0.3672 +72793TIP3 H129986 10.954 9.500 12.283 -0.7840 1.1653 -0.0411 +72793TIP3 H229987 11.079 9.574 12.240 -0.0804 -0.1031 -0.2422 +72794TIP3 OH229988 9.174 3.470 9.286 0.4206 -0.2921 0.2801 +72794TIP3 H129989 9.168 3.477 9.191 -2.6436 -2.2243 0.1965 +72794TIP3 H229990 9.118 3.395 9.308 -0.3833 1.1442 3.7325 +72795TIP3 OH229991 7.412 11.116 10.944 0.0277 0.0843 0.5363 +72795TIP3 H129992 7.475 11.121 11.015 1.5113 0.8553 -0.7615 +72795TIP3 H229993 7.328 11.140 10.983 0.5823 -0.6141 2.2324 +72796TIP3 OH229994 9.114 11.186 13.387 0.4347 -0.0518 0.1077 +72796TIP3 H129995 9.113 11.128 13.464 2.5294 -0.8442 -0.3948 +72796TIP3 H229996 9.136 11.128 13.314 -0.5665 0.8652 -0.9593 +72797TIP3 OH229997 10.245 8.908 14.503 0.1914 0.1182 0.3830 +72797TIP3 H129998 10.264 8.954 14.421 -0.7275 -0.4558 -0.1628 +72797TIP3 H229999 10.285 8.963 14.571 -0.3217 1.3875 -0.3090 +72798TIP3 OH230000 3.259 9.282 9.438 0.4345 -0.0365 0.0505 +72798TIP3 H130001 3.251 9.369 9.399 0.4638 -0.1044 -0.1087 +72798TIP3 H230002 3.351 9.259 9.426 0.6666 0.3382 1.0122 +72799TIP3 OH230003 4.176 1.677 8.418 0.2892 0.0320 -0.4641 +72799TIP3 H130004 4.193 1.582 8.419 1.1242 0.1635 -1.0902 +72799TIP3 H230005 4.141 1.694 8.331 0.2804 0.3211 -0.4036 +72800TIP3 OH230006 9.724 4.552 10.254 -0.5810 0.1784 0.0471 +72800TIP3 H130007 9.647 4.496 10.265 -1.3324 1.4303 1.7658 +72800TIP3 H230008 9.707 4.601 10.174 -1.0636 -0.3212 -0.1608 +72801TIP3 OH230009 11.633 2.600 12.817 -0.3384 -0.1561 -0.4620 +72801TIP3 H130010 11.544 2.628 12.840 -0.1238 -0.2117 0.5000 +72801TIP3 H230011 11.621 2.518 12.770 -0.8034 -0.0857 -0.4691 +72802TIP3 OH230012 3.040 4.572 13.126 0.4064 0.3072 0.3343 +72802TIP3 H130013 2.995 4.534 13.050 -0.3043 0.8562 0.4602 +72802TIP3 H230014 3.123 4.605 13.091 0.3184 0.0793 -0.0959 +72803TIP3 OH230015 10.523 6.513 13.232 -0.3224 0.1266 -0.1372 +72803TIP3 H130016 10.605 6.506 13.280 0.0776 1.1100 -0.6427 +72803TIP3 H230017 10.456 6.509 13.300 0.0867 -1.5172 0.1981 +72804TIP3 OH230018 3.973 1.629 10.905 0.0890 -0.4907 -0.2991 +72804TIP3 H130019 4.039 1.561 10.888 -0.1633 -0.4494 -1.5684 +72804TIP3 H230020 3.974 1.682 10.825 -0.5942 0.2607 0.1907 +72805TIP3 OH230021 5.869 0.662 10.929 0.2516 0.4385 -0.1751 +72805TIP3 H130022 5.826 0.577 10.939 0.3404 0.5089 0.9535 +72805TIP3 H230023 5.961 0.646 10.952 0.4756 0.6417 -0.9125 +72806TIP3 OH230024 4.083 10.969 10.338 -0.1600 -0.3714 -0.2787 +72806TIP3 H130025 4.146 10.899 10.323 -1.1583 -0.9497 -2.0901 +72806TIP3 H230026 4.040 10.981 10.254 -0.2688 2.2129 0.0668 +72807TIP3 OH230027 8.797 0.418 12.253 0.7408 -0.8098 -0.7779 +72807TIP3 H130028 8.812 0.500 12.300 0.8591 -0.5805 -1.2074 +72807TIP3 H230029 8.799 0.350 12.320 0.2431 -0.4205 -0.3627 +72808TIP3 OH230030 2.980 5.725 9.916 -0.7696 -0.0918 -0.1086 +72808TIP3 H130031 3.012 5.805 9.957 1.3378 -1.6809 1.5606 +72808TIP3 H230032 2.954 5.752 9.828 -0.3039 2.4278 0.4560 +72809TIP3 OH230033 1.136 9.112 12.758 1.0276 -0.8474 0.3424 +72809TIP3 H130034 1.205 9.058 12.720 0.3949 -0.5537 -1.2844 +72809TIP3 H230035 1.058 9.057 12.755 0.2556 0.2438 -1.8061 +72810TIP3 OH230036 9.238 11.408 13.516 0.1086 -0.2911 0.7282 +72810TIP3 H130037 9.144 11.417 13.528 0.1913 0.0242 1.1711 +72810TIP3 H230038 9.260 11.323 13.555 -0.2508 -1.2058 -0.9643 +72811TIP3 OH230039 4.485 7.038 12.694 0.2258 -0.1804 0.5075 +72811TIP3 H130040 4.443 7.019 12.778 0.3282 -0.6677 0.4532 +72811TIP3 H230041 4.461 6.964 12.638 1.4692 -0.6720 0.5936 +72812TIP3 OH230042 9.167 2.229 8.343 0.2876 0.3194 -0.2532 +72812TIP3 H130043 9.085 2.185 8.320 0.1164 1.0538 -1.0813 +72812TIP3 H230044 9.194 2.187 8.425 -0.0232 -1.1275 -0.8483 +72813TIP3 OH230045 4.995 0.274 14.364 0.1833 0.1426 0.0396 +72813TIP3 H130046 4.927 0.224 14.409 0.3198 -0.9203 -0.8897 +72813TIP3 H230047 5.044 0.316 14.435 -0.5118 -0.2947 0.7992 +72814TIP3 OH230048 8.967 2.188 12.956 0.6308 0.1659 -0.6842 +72814TIP3 H130049 9.007 2.168 13.040 -2.2657 -0.8779 0.5939 +72814TIP3 H230050 9.012 2.131 12.894 0.8475 -1.2541 0.7194 +72815TIP3 OH230051 3.889 5.549 10.554 0.1524 0.1583 0.0474 +72815TIP3 H130052 3.835 5.507 10.622 -0.1069 2.0754 1.0791 +72815TIP3 H230053 3.905 5.479 10.491 -0.1072 -1.5540 1.7678 +72816TIP3 OH230054 2.270 2.028 11.180 -0.4023 -0.2202 -0.2157 +72816TIP3 H130055 2.254 2.079 11.101 0.3499 0.8379 0.2925 +72816TIP3 H230056 2.363 2.040 11.198 -0.5365 -0.5374 0.7751 +72817TIP3 OH230057 11.123 1.792 13.319 -0.2491 -0.3709 -0.4104 +72817TIP3 H130058 11.158 1.704 13.304 -0.6186 -0.4325 -0.9645 +72817TIP3 H230059 11.161 1.845 13.249 -1.5029 -0.5157 -1.2377 +72818TIP3 OH230060 1.943 2.408 12.365 0.1704 0.9805 -0.4081 +72818TIP3 H130061 1.893 2.349 12.421 -0.5789 -0.7058 -2.7096 +72818TIP3 H230062 2.033 2.399 12.396 -0.3590 1.1172 1.3061 +72819TIP3 OH230063 8.539 3.068 12.345 -0.2575 0.0441 0.2212 +72819TIP3 H130064 8.595 2.992 12.330 0.1321 0.4779 -0.6015 +72819TIP3 H230065 8.457 3.047 12.300 -0.0189 0.2513 -0.3264 +72820TIP3 OH230066 2.745 10.033 13.501 0.1394 0.2910 0.1017 +72820TIP3 H130067 2.792 9.970 13.446 0.9179 -0.5509 1.6509 +72820TIP3 H230068 2.687 9.979 13.555 -1.7633 1.2184 -0.9056 +72821TIP3 OH230069 5.473 1.159 15.555 0.2669 -0.0158 0.9691 +72821TIP3 H130070 5.447 1.105 15.630 0.0615 0.1256 0.9973 +72821TIP3 H230071 5.477 1.097 15.482 1.7039 -0.4179 1.3430 +72822TIP3 OH230072 9.274 2.295 14.248 0.5032 -0.4372 0.2164 +72822TIP3 H130073 9.249 2.311 14.157 0.2098 1.6465 0.6208 +72822TIP3 H230074 9.200 2.248 14.285 -0.2416 0.4355 -0.1321 +72823TIP3 OH230075 3.412 6.724 10.976 -0.0535 0.1473 -0.4626 +72823TIP3 H130076 3.439 6.644 10.930 0.7207 1.3885 -2.2779 +72823TIP3 H230077 3.344 6.694 11.037 -0.9769 -1.6774 -2.2378 +72824TIP3 OH230078 6.552 7.763 12.605 -0.0065 -0.1452 -0.0269 +72824TIP3 H130079 6.517 7.825 12.669 -0.9705 0.3513 -1.0091 +72824TIP3 H230080 6.644 7.754 12.628 -0.2731 0.2002 1.2788 +72825TIP3 OH230081 1.555 3.181 14.036 -0.3620 -0.5715 -0.4640 +72825TIP3 H130082 1.514 3.253 13.987 0.9476 -0.2303 -1.1071 +72825TIP3 H230083 1.540 3.204 14.128 0.1531 0.6074 -0.6603 +72826TIP3 OH230084 7.428 1.784 12.503 0.5200 0.4725 0.1106 +72826TIP3 H130085 7.459 1.838 12.575 0.2422 0.0697 0.5366 +72826TIP3 H230086 7.506 1.741 12.469 0.4157 -0.7955 1.3925 +72827TIP3 OH230087 9.319 1.906 8.430 0.0800 0.5217 -0.1122 +72827TIP3 H130088 9.384 1.976 8.424 0.5598 0.0436 -0.5795 +72827TIP3 H230089 9.350 1.851 8.502 0.8586 -0.3615 -1.0895 +72828TIP3 OH230090 1.098 1.532 14.740 -0.2366 0.1579 -0.5503 +72828TIP3 H130091 1.041 1.609 14.746 1.3862 1.3382 0.8066 +72828TIP3 H230092 1.086 1.500 14.651 -2.2899 0.8990 -0.5893 +72829TIP3 OH230093 7.403 5.968 13.131 0.0580 0.2688 0.3259 +72829TIP3 H130094 7.361 5.994 13.049 -4.4262 0.8084 2.5338 +72829TIP3 H230095 7.461 6.041 13.152 0.5441 0.5557 -1.8023 +72830TIP3 OH230096 1.498 2.916 14.853 -0.1255 -0.1934 0.0782 +72830TIP3 H130097 1.500 2.821 14.865 1.8076 -0.1753 0.1847 +72830TIP3 H230098 1.556 2.950 14.920 0.1849 0.9646 -0.7482 +72831TIP3 OH230099 7.123 10.983 16.213 0.4870 -0.7578 0.1732 +72831TIP3 H130100 7.044 10.990 16.158 0.5949 -2.0486 -0.1815 +72831TIP3 H230101 7.156 11.073 16.218 -0.1910 -0.4187 -0.8900 +72832TIP3 OH230102 9.230 6.099 14.520 -0.9223 0.3788 0.6322 +72832TIP3 H130103 9.281 6.074 14.597 -1.1246 1.8559 1.2864 +72832TIP3 H230104 9.224 6.019 14.468 -0.3602 -0.5331 1.9080 +72833TIP3 OH230105 0.564 4.403 12.063 0.6990 -0.1015 0.1538 +72833TIP3 H130106 0.651 4.378 12.032 0.2616 -0.2320 -1.0247 +72833TIP3 H230107 0.562 4.498 12.055 0.6989 -0.1071 0.0912 +72834TIP3 OH230108 0.734 10.863 9.822 -0.2349 -0.0653 0.2012 +72834TIP3 H130109 0.705 10.949 9.854 -0.5194 -0.1319 0.1200 +72834TIP3 H230110 0.829 10.873 9.810 -0.1498 0.0074 0.9069 +72835TIP3 OH230111 5.848 3.130 15.345 0.0641 -0.3364 -1.2587 +72835TIP3 H130112 5.811 3.191 15.408 1.1830 -1.6990 0.8443 +72835TIP3 H230113 5.915 3.180 15.299 0.6301 0.1757 0.0834 +72836TIP3 OH230114 1.412 2.005 13.674 -0.0200 0.4335 0.0910 +72836TIP3 H130115 1.320 1.993 13.696 -0.0473 0.9889 0.3060 +72836TIP3 H230116 1.430 2.097 13.694 1.4878 -0.4354 3.5507 +72837TIP3 OH230117 4.827 10.662 14.118 0.4153 0.0016 0.1226 +72837TIP3 H130118 4.851 10.734 14.061 -0.1295 -0.0249 -0.1522 +72837TIP3 H230119 4.870 10.585 14.081 2.5964 0.4719 1.5132 +72838TIP3 OH230120 4.545 1.027 15.970 -0.9002 -0.2844 0.4472 +72838TIP3 H130121 4.589 1.112 15.973 1.7978 -1.5644 0.6500 +72838TIP3 H230122 4.454 1.046 15.994 -1.0088 2.8275 -1.7989 +72839TIP3 OH230123 7.738 1.834 9.727 0.0014 -0.6432 -0.1526 +72839TIP3 H130124 7.656 1.878 9.746 -0.3100 -1.0010 -0.6443 +72839TIP3 H230125 7.791 1.901 9.683 0.2452 -0.2047 0.7787 +72840TIP3 OH230126 8.479 3.451 8.257 -0.1743 -0.3425 -0.6381 +72840TIP3 H130127 8.436 3.524 8.213 1.0390 0.9599 0.2511 +72840TIP3 H230128 8.408 3.407 8.305 -0.7864 0.7902 -0.4720 +72841TIP3 OH230129 4.489 3.930 7.670 -0.2347 0.1920 0.1385 +72841TIP3 H130130 4.558 3.948 7.606 -0.3059 0.5687 0.1662 +72841TIP3 H230131 4.513 3.982 7.747 0.7208 -1.4683 1.0335 +72842TIP3 OH230132 6.720 2.217 10.558 -0.8596 0.7895 0.5239 +72842TIP3 H130133 6.667 2.248 10.484 -0.4066 -0.0038 -0.1461 +72842TIP3 H230134 6.796 2.175 10.517 -0.4257 0.6548 1.4519 +72843TIP3 OH230135 2.138 9.714 10.343 1.4046 -0.3756 -0.1159 +72843TIP3 H130136 2.088 9.735 10.264 0.8796 -1.0145 0.0386 +72843TIP3 H230137 2.072 9.688 10.407 1.6926 1.3591 0.9604 +72844TIP3 OH230138 10.602 0.520 9.168 0.1976 -0.7481 -0.2365 +72844TIP3 H130139 10.643 0.458 9.108 1.9777 -0.8613 1.0059 +72844TIP3 H230140 10.553 0.466 9.230 -1.8339 -0.6185 -1.6614 +72845TIP3 OH230141 2.026 4.805 14.053 -0.2935 0.0393 -0.1221 +72845TIP3 H130142 2.017 4.840 13.965 -2.7757 1.6958 0.7056 +72845TIP3 H230143 2.117 4.823 14.076 -0.4319 2.5321 -1.1939 +72846TIP3 OH230144 9.571 11.111 11.051 -0.1194 -0.4153 -0.5375 +72846TIP3 H130145 9.604 11.185 11.103 1.2453 -1.0411 -0.4582 +72846TIP3 H230146 9.502 11.149 10.996 -1.9592 0.1984 1.9911 +72847TIP3 OH230147 1.254 8.781 13.058 0.2933 -0.4200 0.4790 +72847TIP3 H130148 1.250 8.761 12.964 0.1323 1.8214 -0.0629 +72847TIP3 H230149 1.316 8.718 13.094 1.0547 -0.7464 -1.3175 +72848TIP3 OH230150 5.273 9.517 13.485 -0.0118 -0.7472 0.1379 +72848TIP3 H130151 5.353 9.479 13.449 -0.4926 0.2685 -2.2281 +72848TIP3 H230152 5.203 9.474 13.435 -0.6893 1.1513 -0.6445 +72849TIP3 OH230153 6.630 2.357 11.377 -0.0405 0.2481 0.3873 +72849TIP3 H130154 6.600 2.274 11.341 4.3948 -1.0010 -1.0880 +72849TIP3 H230155 6.653 2.337 11.468 0.3060 0.0704 0.2603 +72850TIP3 OH230156 3.305 2.481 12.775 0.1011 -0.2702 0.2122 +72850TIP3 H130157 3.386 2.489 12.825 -0.1333 1.0383 0.4147 +72850TIP3 H230158 3.309 2.552 12.711 0.0694 -1.4851 -1.1853 +72851TIP3 OH230159 7.449 7.737 13.243 0.4573 0.0267 0.3251 +72851TIP3 H130160 7.481 7.646 13.241 0.5164 0.0445 0.4163 +72851TIP3 H230161 7.394 7.741 13.321 -0.3214 -0.1831 -0.1965 +72852TIP3 OH230162 8.605 10.549 16.310 -0.2340 -0.3458 0.0551 +72852TIP3 H130163 8.574 10.568 16.399 1.1769 -0.6430 0.6317 +72852TIP3 H230164 8.698 10.572 16.311 -0.0479 -0.9502 -1.1678 +72853TIP3 OH230165 3.434 10.674 9.379 0.0691 0.5193 -0.0808 +72853TIP3 H130166 3.483 10.756 9.388 1.7735 -0.5996 2.0367 +72853TIP3 H230167 3.495 10.607 9.411 -1.9209 -1.3245 0.0670 +72854TIP3 OH230168 3.242 0.584 12.149 0.3134 0.1158 -0.9254 +72854TIP3 H130169 3.249 0.530 12.070 1.6781 -0.8383 -0.1837 +72854TIP3 H230170 3.205 0.526 12.215 -4.6337 1.9335 -1.7188 +72855TIP3 OH230171 0.278 7.110 11.159 -0.1968 0.5876 -0.0624 +72855TIP3 H130172 0.298 7.039 11.221 -0.1675 1.5457 1.0508 +72855TIP3 H230173 0.184 7.123 11.168 -0.1990 0.7023 -0.2555 +72856TIP3 OH230174 4.544 11.688 9.832 -0.3037 -0.0957 -0.4391 +72856TIP3 H130175 4.613 11.633 9.868 -0.6659 -0.2526 0.0298 +72856TIP3 H230176 4.578 11.719 9.748 -0.2013 -1.2659 -0.8424 +72857TIP3 OH230177 9.231 1.642 8.122 -0.2228 -0.0143 -0.4178 +72857TIP3 H130178 9.212 1.576 8.056 2.4227 -0.9291 -0.3834 +72857TIP3 H230179 9.220 1.725 8.076 -2.4270 -0.4718 -0.7982 +72858TIP3 OH230180 5.138 9.334 9.210 1.1638 -0.4091 -0.0229 +72858TIP3 H130181 5.153 9.356 9.302 0.5648 -0.1301 0.0140 +72858TIP3 H230182 5.082 9.404 9.178 -0.1647 -1.4547 -0.1068 +72859TIP3 OH230183 6.050 9.741 16.718 0.1888 0.2382 -0.4987 +72859TIP3 H130184 6.004 9.663 16.688 0.0599 0.1316 -0.0394 +72859TIP3 H230185 6.127 9.708 16.763 -0.2846 0.3253 0.4167 +72860TIP3 OH230186 4.507 1.618 10.512 0.3368 0.0349 0.2562 +72860TIP3 H130187 4.580 1.680 10.518 1.5478 -1.2215 -0.8502 +72860TIP3 H230188 4.526 1.553 10.579 1.2767 -1.2958 -1.2391 +72861TIP3 OH230189 3.633 7.458 14.247 0.3514 0.4450 -0.4390 +72861TIP3 H130190 3.697 7.390 14.223 -0.8463 -0.1707 -2.0852 +72861TIP3 H230191 3.598 7.488 14.163 -0.6206 1.6511 0.3748 +72862TIP3 OH230192 10.903 2.182 11.078 0.1637 -0.0987 -0.2734 +72862TIP3 H130193 10.835 2.211 11.017 -0.4371 -1.1708 -0.1405 +72862TIP3 H230194 10.976 2.242 11.064 -0.3071 0.2248 -1.3924 +72863TIP3 OH230195 9.062 1.395 12.054 0.6307 -0.0539 0.7341 +72863TIP3 H130196 9.106 1.383 12.138 2.0509 1.2265 0.2178 +72863TIP3 H230197 8.995 1.460 12.071 0.2715 -0.5057 1.0754 +72864TIP3 OH230198 8.610 8.736 15.335 -0.5270 0.6411 -0.1915 +72864TIP3 H130199 8.515 8.736 15.345 -0.4808 0.2639 0.3225 +72864TIP3 H230200 8.626 8.677 15.261 -0.5969 -0.8979 0.9703 +72865TIP3 OH230201 1.987 10.203 8.403 -0.5468 0.1119 -0.3340 +72865TIP3 H130202 1.954 10.139 8.466 0.5678 -1.0728 -0.9204 +72865TIP3 H230203 1.910 10.225 8.350 -1.0316 -0.4528 0.1101 +72866TIP3 OH230204 8.252 7.372 13.013 -0.0319 -0.2902 0.4285 +72866TIP3 H130205 8.342 7.377 12.979 -1.1315 2.0096 -2.4725 +72866TIP3 H230206 8.248 7.441 13.079 0.8136 -1.7858 2.1566 +72867TIP3 OH230207 7.925 10.707 16.024 0.1697 0.6918 0.3459 +72867TIP3 H130208 7.987 10.694 16.095 1.0259 0.5360 -0.4172 +72867TIP3 H230209 7.979 10.729 15.949 -0.5282 -1.3519 -0.8293 +72868TIP3 OH230210 3.965 2.956 10.165 0.1854 -0.0673 0.0453 +72868TIP3 H130211 4.021 2.879 10.158 0.3296 0.1312 -1.2430 +72868TIP3 H230212 3.880 2.926 10.133 -0.4587 -0.3451 1.9111 +72869TIP3 OH230213 5.558 7.333 9.175 -0.3045 0.3079 1.0004 +72869TIP3 H130214 5.557 7.244 9.139 -0.6436 0.8210 -0.2948 +72869TIP3 H230215 5.531 7.321 9.267 -1.8260 -0.7687 0.4704 +72870TIP3 OH230216 7.778 5.189 8.303 -0.0437 -0.4377 0.5261 +72870TIP3 H130217 7.800 5.105 8.262 0.4742 1.1502 -2.7269 +72870TIP3 H230218 7.861 5.234 8.313 -0.4878 0.4796 0.2631 +72871TIP3 OH230219 3.644 0.503 13.548 0.3962 0.4615 0.3197 +72871TIP3 H130220 3.644 0.500 13.452 0.2850 -0.2000 0.3371 +72871TIP3 H230221 3.711 0.439 13.574 -0.1336 0.0531 0.6961 +72872TIP3 OH230222 0.287 10.371 9.804 0.6347 -0.1509 -0.1105 +72872TIP3 H130223 0.207 10.319 9.817 -0.2452 1.2616 0.3746 +72872TIP3 H230224 0.320 10.343 9.718 -0.9716 -0.0408 -0.8050 +72873TIP3 OH230225 3.463 5.401 13.665 -0.3547 -0.0885 0.1340 +72873TIP3 H130226 3.545 5.446 13.681 -0.5431 0.3084 0.0004 +72873TIP3 H230227 3.419 5.399 13.750 -0.9532 1.2082 -0.1334 +72874TIP3 OH230228 1.270 0.624 13.235 0.3246 0.6333 -0.3590 +72874TIP3 H130229 1.360 0.637 13.267 0.8652 1.1925 -1.9996 +72874TIP3 H230230 1.256 0.695 13.173 -0.8709 -0.0826 -0.9442 +72875TIP3 OH230231 10.308 4.165 10.008 0.3875 -0.1510 -0.8824 +72875TIP3 H130232 10.217 4.196 10.010 0.7333 1.1589 -2.5266 +72875TIP3 H230233 10.359 4.237 10.045 0.7487 -1.1199 0.6015 +72876TIP3 OH230234 2.060 1.071 10.233 -0.5784 -0.4006 -0.2879 +72876TIP3 H130235 2.005 1.141 10.268 -0.6235 0.6153 -2.2161 +72876TIP3 H230236 2.149 1.103 10.246 -0.5984 0.0424 -1.1452 +72877TIP3 OH230237 1.793 1.286 13.899 0.1472 -0.1186 0.0796 +72877TIP3 H130238 1.886 1.303 13.880 0.6184 -0.9270 1.4598 +72877TIP3 H230239 1.794 1.243 13.985 -1.3871 -1.5316 -0.5446 +72878TIP3 OH230240 11.034 6.154 11.342 0.0404 -0.0143 0.2169 +72878TIP3 H130241 11.059 6.220 11.278 0.6663 0.9326 1.4100 +72878TIP3 H230242 11.009 6.078 11.289 0.1550 0.8665 -1.1503 +72879TIP3 OH230243 4.649 6.283 9.930 -0.1963 1.0984 0.0181 +72879TIP3 H130244 4.587 6.262 9.861 -0.3749 0.8473 0.2518 +72879TIP3 H230245 4.597 6.278 10.011 0.3184 0.0811 0.2933 +72880TIP3 OH230246 3.548 2.968 13.290 -0.8023 -0.1528 -0.7597 +72880TIP3 H130247 3.534 2.992 13.382 -1.4268 -2.2252 -0.2479 +72880TIP3 H230248 3.590 2.882 13.294 -0.2335 0.0143 -2.4316 +72881TIP3 OH230249 0.900 0.065 9.865 0.1756 -0.0102 -0.7260 +72881TIP3 H130250 0.973 0.125 9.849 0.9792 -0.5826 0.5896 +72881TIP3 H230251 0.845 0.074 9.788 0.3797 2.2267 -0.6925 +72882TIP3 OH230252 8.313 9.855 11.443 0.2215 -0.2484 0.0046 +72882TIP3 H130253 8.281 9.870 11.532 -1.4841 1.6170 -0.8434 +72882TIP3 H230254 8.373 9.928 11.427 -0.2020 -0.0343 -0.6725 +72883TIP3 OH230255 5.069 8.715 15.666 0.0018 0.6888 0.2222 +72883TIP3 H130256 5.033 8.804 15.671 -0.0412 0.7494 -1.0403 +72883TIP3 H230257 4.992 8.659 15.655 0.2207 0.9508 -4.2367 +72884TIP3 OH230258 10.375 2.666 10.079 -0.2891 -0.3131 -0.7206 +72884TIP3 H130259 10.420 2.586 10.053 1.0958 -0.3261 1.4121 +72884TIP3 H230260 10.282 2.644 10.079 0.1349 -2.5228 1.4590 +72885TIP3 OH230261 5.820 1.405 10.369 0.6517 -0.4340 0.0809 +72885TIP3 H130262 5.784 1.359 10.294 2.4475 1.4737 -2.0942 +72885TIP3 H230263 5.900 1.357 10.391 0.8979 -0.1394 -0.1747 +72886TIP3 OH230264 4.989 8.548 14.398 0.4302 -0.4426 0.9147 +72886TIP3 H130265 5.046 8.472 14.401 0.7017 -0.2211 1.4011 +72886TIP3 H230266 5.048 8.622 14.383 -0.0425 -0.5682 -2.3043 +72887TIP3 OH230267 3.501 9.795 13.773 0.5083 -0.2835 -0.0988 +72887TIP3 H130268 3.574 9.736 13.755 0.9248 0.1992 -0.0174 +72887TIP3 H230269 3.520 9.873 13.721 0.0748 -0.1416 -0.0423 +72888TIP3 OH230270 10.907 4.069 10.683 0.0427 -0.4807 0.6451 +72888TIP3 H130271 10.840 4.017 10.639 -1.4244 1.6571 0.1856 +72888TIP3 H230272 10.892 4.053 10.777 -0.8777 -0.3409 0.5320 +72889TIP3 OH230273 2.599 9.527 13.664 0.1409 0.0683 -0.2356 +72889TIP3 H130274 2.688 9.505 13.635 0.6607 -0.1538 1.4534 +72889TIP3 H230275 2.543 9.463 13.620 0.9691 -0.6878 -0.2279 +72890TIP3 OH230276 11.236 7.074 14.645 -0.2529 -0.3272 -0.0712 +72890TIP3 H130277 11.142 7.071 14.626 -0.2615 -0.2357 -0.0396 +72890TIP3 H230278 11.258 7.167 14.643 -0.6120 -0.1621 2.1562 +72891TIP3 OH230279 9.296 6.651 9.791 -0.2852 0.0575 -0.1016 +72891TIP3 H130280 9.385 6.686 9.802 -0.3528 -0.3419 2.4519 +72891TIP3 H230281 9.257 6.659 9.878 -2.3492 -0.8757 -0.8898 +72892TIP3 OH230282 3.747 4.007 11.457 -0.0551 -0.5823 0.7923 +72892TIP3 H130283 3.714 3.974 11.540 0.8112 -0.4200 1.2118 +72892TIP3 H230284 3.798 4.085 11.480 1.2934 -1.2737 0.2762 +72893TIP3 OH230285 6.624 3.111 8.536 0.4043 -0.2449 0.3058 +72893TIP3 H130286 6.713 3.145 8.537 0.4212 -0.2849 0.1448 +72893TIP3 H230287 6.626 3.037 8.475 0.3684 -0.5428 0.6571 +72894TIP3 OH230288 8.309 3.445 11.018 0.4986 -0.3486 0.2344 +72894TIP3 H130289 8.385 3.483 11.062 0.1418 0.8586 -0.1576 +72894TIP3 H230290 8.234 3.488 11.058 0.0326 -1.2067 0.3056 +72895TIP3 OH230291 2.081 9.774 7.919 0.2946 0.5172 0.3041 +72895TIP3 H130292 2.032 9.729 7.851 0.2695 -0.3280 0.8698 +72895TIP3 H230293 2.173 9.759 7.898 0.4029 2.7552 -1.2026 +72896TIP3 OH230294 0.748 7.336 11.234 0.1366 0.2021 -0.2493 +72896TIP3 H130295 0.664 7.341 11.189 0.4246 -0.7576 -0.9423 +72896TIP3 H230296 0.728 7.298 11.320 -0.2480 0.8316 -0.0581 +72897TIP3 OH230297 5.198 5.337 11.845 -0.1937 -0.2664 -0.5509 +72897TIP3 H130298 5.210 5.247 11.873 0.5512 0.2306 0.8169 +72897TIP3 H230299 5.163 5.330 11.756 0.4852 -1.8817 -0.7195 +72898TIP3 OH230300 5.178 4.865 14.055 -0.1131 0.1089 0.1013 +72898TIP3 H130301 5.198 4.773 14.039 2.3198 0.1796 2.1381 +72898TIP3 H230302 5.237 4.913 13.996 -0.1701 0.3799 0.2639 +72899TIP3 OH230303 1.863 11.346 12.657 0.4446 0.3928 -0.1722 +72899TIP3 H130304 1.883 11.438 12.638 1.8008 0.5544 1.7183 +72899TIP3 H230305 1.949 11.306 12.671 -0.2268 -0.5605 1.4786 +72900TIP3 OH230306 8.050 1.593 9.489 -0.0689 -0.0967 -0.4516 +72900TIP3 H130307 8.040 1.595 9.584 1.5236 -1.7953 -0.1957 +72900TIP3 H230308 7.978 1.537 9.459 -0.0399 -0.2972 -0.1538 +72901TIP3 OH230309 3.125 4.924 11.591 -0.3090 0.0466 -0.6558 +72901TIP3 H130310 3.077 4.945 11.511 -2.3743 2.7912 1.1493 +72901TIP3 H230311 3.131 5.007 11.639 2.1071 -1.1815 1.4493 +72902TIP3 OH230312 2.687 1.330 9.960 0.1105 0.2458 -0.2355 +72902TIP3 H130313 2.777 1.361 9.969 -0.2408 1.5623 -1.0685 +72902TIP3 H230314 2.659 1.359 9.873 -1.2047 0.1129 0.1137 +72903TIP3 OH230315 2.154 8.558 11.364 0.0892 0.0609 -0.4930 +72903TIP3 H130316 2.077 8.613 11.349 -0.5740 -0.6851 0.0925 +72903TIP3 H230317 2.120 8.468 11.363 0.9521 -0.2834 -0.2307 +72904TIP3 OH230318 1.619 4.502 10.714 -0.3924 0.1598 0.2814 +72904TIP3 H130319 1.634 4.409 10.733 -1.3812 0.0623 0.6350 +72904TIP3 H230320 1.594 4.505 10.622 1.6501 0.3229 -0.3131 +72905TIP3 OH230321 8.579 7.483 10.144 -0.6488 -0.2504 -0.3832 +72905TIP3 H130322 8.641 7.541 10.188 -0.3936 -0.1698 -0.8415 +72905TIP3 H230323 8.599 7.493 10.051 -1.0895 -0.5215 -0.5103 +72906TIP3 OH230324 0.047 10.213 15.242 0.7487 -0.2855 0.2995 +72906TIP3 H130325 0.107 10.237 15.312 -1.1266 1.6039 1.3845 +72906TIP3 H230326 -0.006 10.292 15.228 -1.0460 -1.6410 -1.0405 +72907TIP3 OH230327 9.486 0.731 13.916 -0.6508 -0.1044 0.3729 +72907TIP3 H130328 9.494 0.698 14.005 -1.5833 -0.1459 0.4409 +72907TIP3 H230329 9.524 0.661 13.862 0.6474 0.2531 0.7690 +72908TIP3 OH230330 1.415 6.086 14.753 -0.0759 -0.4763 0.3903 +72908TIP3 H130331 1.422 6.026 14.679 0.2721 1.6219 -1.3788 +72908TIP3 H230332 1.338 6.055 14.801 0.2729 -2.4837 -0.2281 +72909TIP3 OH230333 0.384 3.608 14.615 -0.0559 -0.6497 -0.4592 +72909TIP3 H130334 0.356 3.546 14.548 -0.2944 -0.5086 -0.4926 +72909TIP3 H230335 0.457 3.656 14.576 -0.0244 -0.7470 -0.5189 +72910TIP3 OH230336 0.511 1.871 14.120 -0.1376 0.5400 -0.3048 +72910TIP3 H130337 0.434 1.917 14.154 -0.3675 -0.5802 0.7407 +72910TIP3 H230338 0.580 1.891 14.183 -0.6577 -1.8475 1.1358 +72911TIP3 OH230339 5.607 11.435 13.089 0.6124 -0.2531 -0.5627 +72911TIP3 H130340 5.564 11.451 13.004 0.1148 -0.6548 -0.3942 +72911TIP3 H230341 5.594 11.516 13.138 -1.2712 -0.8351 0.0253 +72912TIP3 OH230342 6.399 3.188 2.725 0.4954 -0.0774 0.3394 +72912TIP3 H130343 6.331 3.130 2.761 0.6503 0.3090 1.2747 +72912TIP3 H230344 6.448 3.132 2.665 -0.5091 -0.4241 -0.1949 +72913TIP3 OH230345 10.780 9.388 13.973 -0.0887 0.0212 -0.2961 +72913TIP3 H130346 10.747 9.477 13.988 1.5746 0.3856 1.6982 +72913TIP3 H230347 10.740 9.336 14.043 0.7275 -0.2652 -0.0290 +72914TIP3 OH230348 9.519 6.183 11.829 -0.7976 -0.4191 0.2911 +72914TIP3 H130349 9.492 6.110 11.773 -0.2867 -0.0981 -0.3984 +72914TIP3 H230350 9.457 6.253 11.808 -1.4357 -0.7186 1.1274 +72915TIP3 OH230351 4.936 7.208 15.669 -0.0569 0.3029 0.2262 +72915TIP3 H130352 4.949 7.154 15.747 -0.7531 -0.2478 -0.0368 +72915TIP3 H230353 4.975 7.157 15.598 1.5974 1.2899 0.3470 +72916TIP3 OH230354 4.177 3.558 12.451 -0.0071 0.0957 -0.5061 +72916TIP3 H130355 4.084 3.538 12.453 -0.1494 0.7363 1.4273 +72916TIP3 H230356 4.220 3.479 12.484 -0.0148 0.3903 0.2300 +72917TIP3 OH230357 2.287 4.288 13.648 -0.3846 -0.0444 0.6172 +72917TIP3 H130358 2.350 4.346 13.690 0.9947 -0.2489 -1.0794 +72917TIP3 H230359 2.323 4.200 13.660 0.2212 -0.0877 -1.1649 +72918TIP3 OH230360 2.031 1.593 13.913 -0.2538 -0.1365 0.0669 +72918TIP3 H130361 2.111 1.627 13.954 -0.4496 -0.1302 0.4405 +72918TIP3 H230362 1.963 1.607 13.978 -0.2181 -1.8716 0.5136 +72919TIP3 OH230363 8.288 5.379 15.817 0.0864 -0.1061 -0.0348 +72919TIP3 H130364 8.200 5.406 15.790 0.4429 -0.8832 -2.2095 +72919TIP3 H230365 8.273 5.300 15.869 -0.5656 0.4798 0.6834 +72920TIP3 OH230366 4.721 4.444 11.431 0.1440 0.0464 0.0175 +72920TIP3 H130367 4.783 4.376 11.457 0.4801 0.7222 1.0639 +72920TIP3 H230368 4.758 4.525 11.468 -0.9207 0.5915 -0.0759 +72921TIP3 OH230369 5.737 6.416 13.664 0.2796 0.1496 -0.0124 +72921TIP3 H130370 5.774 6.394 13.749 0.0990 0.1016 0.0536 +72921TIP3 H230371 5.645 6.394 13.672 0.3908 -0.5124 -0.4456 +72922TIP3 OH230372 7.042 4.213 9.742 0.0786 0.1973 -0.5885 +72922TIP3 H130373 7.017 4.295 9.785 1.2940 -0.1405 0.8155 +72922TIP3 H230374 6.968 4.155 9.757 0.5896 -0.0091 1.3608 +72923TIP3 OH230375 6.352 6.944 0.020 0.7302 0.6974 -0.9746 +72923TIP3 H130376 6.292 6.999 -0.031 -1.1865 -1.2239 -0.9484 +72923TIP3 H230377 6.360 6.988 0.104 -3.8955 -0.7248 0.5439 +72924TIP3 OH230378 1.961 5.285 9.004 0.3004 0.0330 -0.3863 +72924TIP3 H130379 1.958 5.189 9.001 -2.5361 0.0363 -0.5407 +72924TIP3 H230380 2.019 5.305 9.077 -0.6348 -1.8733 0.9567 +72925TIP3 OH230381 3.712 10.538 13.484 0.0020 0.3622 0.2348 +72925TIP3 H130382 3.743 10.606 13.424 -1.1694 -0.0074 -0.8387 +72925TIP3 H230383 3.619 10.530 13.463 -0.0620 -0.9514 0.9689 +72926TIP3 OH230384 10.895 1.105 8.134 -0.1896 0.1840 0.2839 +72926TIP3 H130385 10.915 1.194 8.103 -1.7577 0.6068 0.3955 +72926TIP3 H230386 10.954 1.048 8.085 0.0857 1.1900 -0.5851 +72927TIP3 OH230387 7.502 5.707 11.338 0.0557 -0.1359 -0.2211 +72927TIP3 H130388 7.470 5.665 11.259 0.8080 0.0651 -0.6445 +72927TIP3 H230389 7.425 5.750 11.376 -0.2775 -0.1100 -0.9190 +72928TIP3 OH230390 6.554 0.433 14.725 -0.1119 0.5632 0.9633 +72928TIP3 H130391 6.475 0.394 14.761 -1.3522 0.8951 -1.2094 +72928TIP3 H230392 6.565 0.515 14.774 -2.1180 1.3325 0.2194 +72929TIP3 OH230393 1.404 4.437 9.505 0.6248 0.1631 -0.0271 +72929TIP3 H130394 1.485 4.422 9.553 0.6770 1.5746 0.3573 +72929TIP3 H230395 1.376 4.524 9.531 -0.7260 -0.0757 -0.5913 +72930TIP3 OH230396 1.376 2.654 11.590 0.0697 -0.2246 -0.2369 +72930TIP3 H130397 1.353 2.567 11.559 1.4637 -0.2123 -1.4669 +72930TIP3 H230398 1.351 2.655 11.682 -2.1085 -1.1000 -0.7683 +72931TIP3 OH230399 11.228 3.310 10.997 0.3801 -0.8088 -0.0148 +72931TIP3 H130400 11.311 3.303 11.044 -0.2716 -0.6400 1.2084 +72931TIP3 H230401 11.253 3.312 10.905 1.8053 0.1377 0.3475 +72932TIP3 OH230402 4.426 11.050 12.056 0.0566 -0.0787 0.4356 +72932TIP3 H130403 4.503 11.030 12.002 0.1668 1.3810 0.0143 +72932TIP3 H230404 4.454 11.026 12.145 1.1881 0.8397 0.3580 +72933TIP3 OH230405 9.694 6.208 14.304 -0.0605 -0.4453 0.3869 +72933TIP3 H130406 9.655 6.148 14.368 -0.9331 1.8214 2.1357 +72933TIP3 H230407 9.623 6.267 14.280 0.5964 -0.4673 -1.8009 +72934TIP3 OH230408 3.274 4.735 23.282 -0.1681 -0.0153 0.2127 +72934TIP3 H130409 3.264 4.745 23.187 0.3501 -1.8701 -0.0834 +72934TIP3 H230410 3.313 4.817 23.311 0.0480 0.4258 -1.2353 +72935TIP3 OH230411 11.451 4.807 9.885 0.4343 -0.5363 -0.2940 +72935TIP3 H130412 11.405 4.726 9.859 -0.4594 0.3433 -1.6108 +72935TIP3 H230413 11.493 4.785 9.967 -1.3217 -1.8078 0.3427 +72936TIP3 OH230414 5.302 7.277 11.887 0.4282 0.2987 -0.2477 +72936TIP3 H130415 5.380 7.320 11.922 1.8745 -0.7179 -1.9884 +72936TIP3 H230416 5.251 7.252 11.963 2.0247 0.6362 0.9843 +72937TIP3 OH230417 5.434 7.368 12.448 0.0583 0.0980 0.1726 +72937TIP3 H130418 5.454 7.421 12.525 -2.6772 -0.6524 1.5235 +72937TIP3 H230419 5.474 7.283 12.465 -0.1822 0.0651 0.5844 +72938TIP3 OH230420 0.233 2.394 12.563 0.1015 0.4916 -0.0999 +72938TIP3 H130421 0.241 2.469 12.503 1.4089 1.5415 1.2898 +72938TIP3 H230422 0.139 2.388 12.581 -0.7604 -1.4436 -4.0346 +72939TIP3 OH230423 7.843 0.323 13.769 0.1468 -0.2152 -0.0599 +72939TIP3 H130424 7.835 0.324 13.864 -0.3065 -1.3706 -0.0746 +72939TIP3 H230425 7.760 0.286 13.738 -0.3947 1.6492 -0.9995 +72940TIP3 OH230426 1.637 7.278 9.497 0.0976 -0.2181 -0.0026 +72940TIP3 H130427 1.600 7.207 9.549 1.1756 -0.6507 0.2196 +72940TIP3 H230428 1.575 7.291 9.426 0.0452 -1.6607 -0.2632 +72941TIP3 OH230429 8.391 6.062 11.336 0.1115 0.5534 0.1795 +72941TIP3 H130430 8.352 5.986 11.292 0.2034 0.7887 -0.3145 +72941TIP3 H230431 8.478 6.070 11.297 -0.1328 1.2904 -0.2237 +72942TIP3 OH230432 6.379 11.470 16.008 0.2452 0.8786 -0.2962 +72942TIP3 H130433 6.346 11.518 16.084 -1.1710 -0.8438 0.2635 +72942TIP3 H230434 6.328 11.389 16.007 1.9258 -0.2496 -1.6626 +72943TIP3 OH230435 6.931 0.130 12.450 -0.0551 0.1188 -0.4275 +72943TIP3 H130436 6.924 0.119 12.355 0.1120 0.0632 -0.4335 +72943TIP3 H230437 7.025 0.121 12.469 0.2085 2.2151 -0.5261 +72944TIP3 OH230438 5.934 4.984 11.027 0.0814 0.6514 -0.2180 +72944TIP3 H130439 5.937 5.064 11.081 2.0603 -0.0028 0.7263 +72944TIP3 H230440 5.930 4.913 11.091 0.9636 -0.0904 -0.9728 +72945TIP3 OH230441 3.442 10.259 14.462 -0.0282 -0.0530 -0.0990 +72945TIP3 H130442 3.526 10.300 14.441 0.5571 -0.3072 1.6351 +72945TIP3 H230443 3.413 10.222 14.379 2.5342 -1.6910 -0.3727 +72946TIP3 OH230444 8.457 4.600 8.628 0.0236 -0.4382 -0.0419 +72946TIP3 H130445 8.546 4.633 8.615 1.6189 -3.6378 1.5295 +72946TIP3 H230446 8.435 4.558 8.544 0.7572 -1.1710 0.1213 +72947TIP3 OH230447 4.156 0.743 10.501 0.0810 0.5675 0.1936 +72947TIP3 H130448 4.133 0.655 10.468 1.9782 0.8956 -2.3026 +72947TIP3 H230449 4.136 0.801 10.428 -1.6222 2.3971 1.9837 +72948TIP3 OH230450 2.384 4.951 11.909 -0.2886 0.2821 -0.5888 +72948TIP3 H130451 2.320 4.894 11.866 -0.5118 -0.1421 0.2893 +72948TIP3 H230452 2.353 4.959 11.999 1.6699 -1.1547 0.2901 +72949TIP3 OH230453 0.568 3.208 12.768 -0.0469 0.2958 -0.0891 +72949TIP3 H130454 0.568 3.282 12.708 -0.4981 0.6261 0.3136 +72949TIP3 H230455 0.576 3.131 12.711 0.4692 0.6521 -0.5047 +72950TIP3 OH230456 9.005 9.244 11.410 0.2212 -0.4104 -0.4179 +72950TIP3 H130457 8.968 9.329 11.389 0.7569 -0.6202 -2.3725 +72950TIP3 H230458 9.034 9.252 11.501 -0.5423 1.1826 -0.2947 +72951TIP3 OH230459 7.363 9.609 16.006 0.2793 0.7210 -0.2067 +72951TIP3 H130460 7.376 9.541 15.940 0.1977 -1.2465 1.6973 +72951TIP3 H230461 7.452 9.636 16.029 0.5727 -1.7481 1.9102 +72952TIP3 OH230462 1.379 0.723 14.125 0.3383 -0.1633 -0.1194 +72952TIP3 H130463 1.412 0.810 14.149 1.3075 -0.9466 1.5000 +72952TIP3 H230464 1.445 0.688 14.065 0.6509 -0.3318 0.3248 +72953TIP3 OH230465 5.623 3.146 11.948 0.0612 -0.2968 -0.0424 +72953TIP3 H130466 5.592 3.137 12.038 -1.1319 -1.6488 -0.5402 +72953TIP3 H230467 5.570 3.217 11.912 1.7332 1.4296 0.7644 +72954TIP3 OH230468 1.195 8.493 11.229 -0.1000 -0.5607 0.1407 +72954TIP3 H130469 1.243 8.563 11.273 1.2854 0.2542 -2.4836 +72954TIP3 H230470 1.111 8.532 11.206 0.6478 0.2956 -1.2662 +72955TIP3 OH230471 2.716 9.664 9.461 0.1013 0.0506 0.2822 +72955TIP3 H130472 2.730 9.603 9.533 0.7958 1.7598 1.6874 +72955TIP3 H230473 2.636 9.711 9.485 0.2270 0.4874 -0.1427 +72956TIP3 OH230474 0.698 7.885 9.541 0.4135 -0.4681 0.1988 +72956TIP3 H130475 0.607 7.860 9.550 0.7644 -1.6507 0.6854 +72956TIP3 H230476 0.729 7.896 9.631 -0.1009 3.4242 0.0714 +72957TIP3 OH230477 3.402 11.586 13.974 -0.7806 -0.5081 0.0327 +72957TIP3 H130478 3.380 11.571 14.066 -1.1688 -0.1553 0.0015 +72957TIP3 H230479 3.334 11.646 13.943 -0.4129 -0.2950 -0.3709 +72958TIP3 OH230480 9.011 2.044 9.523 -0.4408 -0.2589 -0.3141 +72958TIP3 H130481 8.950 1.986 9.569 1.0136 -0.3443 1.6476 +72958TIP3 H230482 9.011 2.013 9.433 -0.6579 -2.5356 0.4023 +72959TIP3 OH230483 9.097 6.467 14.403 -0.4857 0.0163 0.2010 +72959TIP3 H130484 9.104 6.486 14.497 -0.7944 -1.1695 0.4718 +72959TIP3 H230485 9.160 6.527 14.362 1.0929 -0.7950 1.3436 +72960TIP3 OH230486 6.160 5.053 10.761 -0.6767 0.0395 -0.0845 +72960TIP3 H130487 6.236 5.081 10.812 -0.6414 -1.0669 0.5084 +72960TIP3 H230488 6.095 5.122 10.776 -0.1691 0.4494 0.2853 +72961TIP3 OH230489 2.801 9.983 11.475 0.1657 0.4384 0.7171 +72961TIP3 H130490 2.838 9.906 11.431 1.6725 0.2478 2.2141 +72961TIP3 H230491 2.749 9.947 11.547 -0.6605 0.7974 0.3131 +72962TIP3 OH230492 3.796 4.459 8.320 -0.0585 -0.0644 -0.1107 +72962TIP3 H130493 3.798 4.387 8.256 0.1334 -0.5053 0.3809 +72962TIP3 H230494 3.867 4.516 8.292 -1.1395 0.7196 -1.3738 +72963TIP3 OH230495 1.982 2.863 15.015 0.2857 -0.4491 -0.0502 +72963TIP3 H130496 2.046 2.875 15.085 -0.5737 -1.1992 0.9063 +72963TIP3 H230497 2.027 2.890 14.935 0.6563 2.4285 1.0162 +72964TIP3 OH230498 9.162 9.274 12.773 -0.9286 -0.0969 -0.3117 +72964TIP3 H130499 9.206 9.263 12.857 0.1669 -0.4791 -0.9220 +72964TIP3 H230500 9.069 9.284 12.796 -0.4995 1.0704 1.0120 +72965TIP3 OH230501 1.524 2.681 11.944 0.3403 0.0407 0.1449 +72965TIP3 H130502 1.543 2.705 11.853 -0.9152 2.8299 0.5419 +72965TIP3 H230503 1.575 2.743 11.996 0.1488 -0.7906 1.3446 +72966TIP3 OH230504 8.783 2.319 15.920 0.3188 0.4315 -0.3113 +72966TIP3 H130505 8.833 2.239 15.905 -0.7997 -0.3224 -0.1429 +72966TIP3 H230506 8.752 2.312 16.010 -1.2201 0.2072 -0.8275 +72967TIP3 OH230507 9.130 4.143 15.860 0.1112 -0.8059 -0.4182 +72967TIP3 H130508 9.065 4.077 15.885 -0.6415 0.3942 0.9535 +72967TIP3 H230509 9.081 4.225 15.857 0.8704 -0.3821 -2.8404 +72968TIP3 OH230510 10.610 0.681 10.229 -0.1459 0.2817 -0.2214 +72968TIP3 H130511 10.682 0.733 10.265 -1.3924 0.4489 2.2519 +72968TIP3 H230512 10.653 0.621 10.168 2.1323 0.3023 1.2104 +72969TIP3 OH230513 5.722 2.305 12.573 -0.5945 0.0090 0.2996 +72969TIP3 H130514 5.657 2.325 12.506 -0.5190 -0.1598 0.1754 +72969TIP3 H230515 5.768 2.228 12.540 0.0311 0.4499 0.1333 +72970TIP3 OH230516 8.685 5.294 9.711 -0.3230 0.3784 0.6123 +72970TIP3 H130517 8.719 5.366 9.765 -0.2873 -0.1972 1.3680 +72970TIP3 H230518 8.648 5.232 9.774 2.4716 -1.8127 0.2429 +72971TIP3 OH230519 3.975 7.212 11.473 -0.4531 0.2765 0.6352 +72971TIP3 H130520 3.943 7.256 11.552 -0.1165 0.9867 0.3831 +72971TIP3 H230521 3.915 7.240 11.404 0.1717 0.8988 0.3381 +72972TIP3 OH230522 7.460 9.437 8.826 -0.0581 0.3941 0.0387 +72972TIP3 H130523 7.479 9.470 8.913 -0.9743 -0.5632 0.6213 +72972TIP3 H230524 7.468 9.514 8.769 -3.0280 1.9220 1.4546 +72973TIP3 OH230525 4.949 4.045 11.240 0.0687 0.5344 -0.0844 +72973TIP3 H130526 5.006 4.024 11.166 0.4125 0.0696 0.3075 +72973TIP3 H230527 4.884 3.975 11.241 -1.7550 2.0611 -1.7297 +72974TIP3 OH230528 0.312 11.248 13.872 0.2959 0.2621 -0.1095 +72974TIP3 H130529 0.292 11.180 13.807 1.0183 0.7342 -0.8466 +72974TIP3 H230530 0.350 11.201 13.945 -1.7334 -0.4465 0.5668 +72975TIP3 OH230531 1.478 8.690 13.530 -0.1587 -0.8189 0.4996 +72975TIP3 H130532 1.459 8.606 13.489 -3.0824 -1.0532 2.1501 +72975TIP3 H230533 1.399 8.742 13.517 1.1514 1.3255 0.5309 +72976TIP3 OH230534 5.238 6.238 8.523 0.4268 0.2673 -0.0886 +72976TIP3 H130535 5.227 6.157 8.473 -0.7667 0.4760 -0.1955 +72976TIP3 H230536 5.226 6.211 8.614 -2.2146 0.6445 -0.2607 +72977TIP3 OH230537 6.282 10.497 9.484 -0.0581 0.6296 0.4414 +72977TIP3 H130538 6.368 10.455 9.476 0.6508 1.6448 2.2048 +72977TIP3 H230539 6.243 10.488 9.397 2.1350 0.7963 -0.6295 +72978TIP3 OH230540 10.066 3.637 11.824 0.2066 -0.3224 -0.0699 +72978TIP3 H130541 10.101 3.726 11.818 2.0344 -0.7374 2.6277 +72978TIP3 H230542 10.007 3.639 11.899 -0.4471 -1.2102 -0.5407 +72979TIP3 OH230543 9.637 8.442 9.802 -0.1937 0.1696 0.2451 +72979TIP3 H130544 9.668 8.423 9.890 -2.4877 1.3245 1.3899 +72979TIP3 H230545 9.545 8.466 9.813 -0.0560 2.3232 -2.1744 +72980TIP3 OH230546 8.421 3.927 14.070 0.1677 0.0238 0.3546 +72980TIP3 H130547 8.354 3.896 14.130 0.1796 0.4042 0.5681 +72980TIP3 H230548 8.379 3.924 13.984 -0.6334 1.6158 0.6431 +72981TIP3 OH230549 1.734 11.252 12.881 -0.2435 -0.2753 -0.5503 +72981TIP3 H130550 1.778 11.292 12.806 -1.2928 -1.0594 -1.6167 +72981TIP3 H230551 1.805 11.218 12.936 0.5176 -0.2159 -1.4806 +72982TIP3 OH230552 5.709 7.774 15.715 -0.3934 -0.9302 0.0473 +72982TIP3 H130553 5.661 7.692 15.706 -1.3699 -0.4764 1.0109 +72982TIP3 H230554 5.642 7.842 15.718 0.3814 -0.1163 -0.3193 +72983TIP3 OH230555 8.590 10.894 8.631 0.4012 0.2398 -0.1299 +72983TIP3 H130556 8.658 10.962 8.624 1.2258 -0.6740 -1.8167 +72983TIP3 H230557 8.632 10.824 8.681 0.6636 -0.2350 -0.9857 +72984TIP3 OH230558 5.492 3.018 13.840 0.7360 -0.1809 -0.0982 +72984TIP3 H130559 5.513 3.098 13.888 -1.3218 0.6983 -0.5493 +72984TIP3 H230560 5.397 3.007 13.850 0.2804 -0.3336 -3.2835 +72985TIP3 OH230561 5.928 7.144 15.296 0.3285 -0.5108 -0.8395 +72985TIP3 H130562 5.964 7.153 15.208 0.7091 -0.3449 -0.6713 +72985TIP3 H230563 5.845 7.191 15.293 1.5656 1.8712 -0.4015 +72986TIP3 OH230564 9.200 0.637 15.367 -0.2494 0.2533 -0.0752 +72986TIP3 H130565 9.162 0.690 15.297 -0.5680 -0.9218 -0.8386 +72986TIP3 H230566 9.284 0.678 15.386 0.0087 0.3933 -1.4174 +72987TIP3 OH230567 1.181 3.095 7.630 0.1113 -0.1537 0.0976 +72987TIP3 H130568 1.192 3.142 7.547 0.2515 -1.3596 -0.5873 +72987TIP3 H230569 1.261 3.113 7.679 0.4519 -0.1933 -0.4334 +72988TIP3 OH230570 5.127 8.372 15.506 -0.0830 0.3033 -0.1369 +72988TIP3 H130571 5.145 8.337 15.418 0.0849 0.8214 -0.3089 +72988TIP3 H230572 5.206 8.351 15.556 -0.5540 -0.8493 0.1671 +72989TIP3 OH230573 2.564 0.315 8.167 -0.4251 -0.2081 -0.1293 +72989TIP3 H130574 2.524 0.384 8.220 -1.1972 -0.0945 -0.8628 +72989TIP3 H230575 2.646 0.354 8.137 0.3623 -0.4980 1.4954 +72990TIP3 OH230576 3.294 10.811 14.208 0.3383 -0.0323 -0.3846 +72990TIP3 H130577 3.203 10.790 14.229 0.6661 -1.7656 -0.5349 +72990TIP3 H230578 3.332 10.841 14.291 -0.2096 0.1168 -0.1855 +72991TIP3 OH230579 4.247 4.563 13.410 0.1654 0.1607 0.6683 +72991TIP3 H130580 4.192 4.501 13.362 -0.8018 0.3242 1.5341 +72991TIP3 H230581 4.321 4.579 13.351 -0.4305 -0.4893 -0.2971 +72992TIP3 OH230582 5.683 9.849 11.275 -0.0398 0.1651 -0.5592 +72992TIP3 H130583 5.653 9.940 11.271 -0.3098 0.1365 0.5982 +72992TIP3 H230584 5.603 9.797 11.275 0.0042 0.0371 1.1404 +72993TIP3 OH230585 10.171 0.269 11.701 0.2458 0.5298 -0.4134 +72993TIP3 H130586 10.264 0.287 11.711 1.4645 -2.8813 -3.3315 +72993TIP3 H230587 10.148 0.216 11.778 1.5983 -1.1073 -1.0807 +72994TIP3 OH230588 10.117 3.051 10.895 -0.4702 -0.2903 -0.3861 +72994TIP3 H130589 10.129 3.013 10.808 0.2063 0.1946 -0.5107 +72994TIP3 H230590 10.059 2.989 10.940 -1.0801 -0.3962 -1.2765 +72995TIP3 OH230591 2.515 5.281 15.009 0.2892 -0.0710 0.0172 +72995TIP3 H130592 2.423 5.283 15.033 0.8018 -0.9722 2.3039 +72995TIP3 H230593 2.558 5.341 15.069 1.4136 -0.9837 0.1651 +72996TIP3 OH230594 6.045 1.229 14.320 -0.2026 0.5504 0.0149 +72996TIP3 H130595 6.105 1.297 14.288 2.0094 -0.8400 0.9757 +72996TIP3 H230596 5.975 1.226 14.254 0.4440 2.6571 -0.8553 +72997TIP3 OH230597 2.777 1.079 10.096 -0.2545 -0.2194 -0.4620 +72997TIP3 H130598 2.733 1.164 10.104 0.5347 0.2166 -0.6412 +72997TIP3 H230599 2.708 1.019 10.069 -1.1371 0.0630 1.0583 +72998TIP3 OH230600 5.625 8.767 13.929 -0.1209 0.1925 0.0550 +72998TIP3 H130601 5.717 8.788 13.940 0.0993 -0.1429 -1.0039 +72998TIP3 H230602 5.584 8.793 14.011 0.5147 2.4952 -0.2998 +72999TIP3 OH230603 1.664 2.414 10.425 -0.2871 -0.0265 0.3013 +72999TIP3 H130604 1.729 2.477 10.456 -0.0508 0.7158 -1.5708 +72999TIP3 H230605 1.608 2.465 10.366 -1.3059 -1.1473 0.2670 +73000TIP3 OH230606 10.842 2.893 8.443 -0.0805 0.1076 0.0203 +73000TIP3 H130607 10.836 2.952 8.519 -1.9750 -0.1753 0.1234 +73000TIP3 H230608 10.892 2.818 8.475 1.8893 1.3529 0.0470 +73001TIP3 OH230609 10.524 2.472 16.193 -0.0378 -0.7477 0.0560 +73001TIP3 H130610 10.458 2.443 16.256 0.4082 -0.6099 0.5968 +73001TIP3 H230611 10.564 2.548 16.235 -1.2736 0.7698 -1.3635 +73002TIP3 OH230612 1.246 0.295 11.192 -0.5791 -0.1263 0.4394 +73002TIP3 H130613 1.154 0.288 11.167 -0.2955 -1.0814 -0.4039 +73002TIP3 H230614 1.274 0.378 11.154 -0.9360 -0.1257 0.1690 +73003TIP3 OH230615 10.256 10.654 15.331 0.0710 0.2648 -0.0565 +73003TIP3 H130616 10.203 10.575 15.329 -1.4575 1.2787 -1.4171 +73003TIP3 H230617 10.214 10.714 15.269 3.4017 0.7680 -2.0540 +73004TIP3 OH230618 9.952 7.125 8.409 0.7536 0.1642 -0.3438 +73004TIP3 H130619 9.916 7.213 8.404 -0.5950 -0.3405 0.0512 +73004TIP3 H230620 9.990 7.120 8.497 -0.2377 -0.0219 0.0886 +73005TIP3 OH230621 5.378 8.922 12.640 0.4298 0.1747 -0.5731 +73005TIP3 H130622 5.311 8.983 12.609 0.1013 -0.1948 -0.5964 +73005TIP3 H230623 5.437 8.911 12.566 2.0340 2.5320 0.2280 +73006TIP3 OH230624 9.916 6.442 10.994 -0.1070 -0.3224 0.3391 +73006TIP3 H130625 9.901 6.518 10.938 0.4238 0.2228 0.9228 +73006TIP3 H230626 9.990 6.467 11.049 -1.7730 -0.0607 2.5985 +73007TIP3 OH230627 9.954 6.925 14.607 0.7109 -0.5796 0.9137 +73007TIP3 H130628 9.959 6.891 14.697 -1.7173 0.2813 1.4529 +73007TIP3 H230629 9.995 7.011 14.612 0.2275 -0.3632 1.3301 +73008TIP3 OH230630 7.955 10.013 11.635 0.2096 -0.0051 0.8102 +73008TIP3 H130631 7.950 10.027 11.541 -0.8831 -3.1938 0.2947 +73008TIP3 H230632 8.040 9.973 11.650 -0.6669 -1.9773 0.7356 +73009TIP3 OH230633 1.048 7.953 14.705 0.3310 -0.2172 -0.1354 +73009TIP3 H130634 1.136 7.927 14.675 0.9522 1.6351 0.0012 +73009TIP3 H230635 0.995 7.950 14.625 1.2249 1.5193 -0.8381 +73010TIP3 OH230636 3.922 9.587 15.403 0.1151 0.5259 0.0805 +73010TIP3 H130637 3.986 9.566 15.335 -0.5204 -1.3276 0.0045 +73010TIP3 H230638 3.894 9.676 15.382 -0.5332 -0.2030 -2.5042 +73011TIP3 OH230639 0.150 7.857 11.503 -0.6952 0.1807 -0.2674 +73011TIP3 H130640 0.184 7.913 11.433 1.8382 -2.1462 -1.1195 +73011TIP3 H230641 0.129 7.774 11.459 -2.5112 -0.2138 1.2074 +73012TIP3 OH230642 10.048 10.574 12.701 0.5058 -0.0193 -0.8773 +73012TIP3 H130643 10.067 10.485 12.672 0.2386 -1.0040 1.7271 +73012TIP3 H230644 9.952 10.578 12.707 0.5516 -1.0116 2.8166 +73013TIP3 OH230645 7.876 0.751 8.649 -0.4797 0.3417 -0.1291 +73013TIP3 H130646 7.909 0.824 8.597 -1.7074 1.4456 0.5751 +73013TIP3 H230647 7.952 0.717 8.696 0.4235 0.0741 -1.7143 +73014TIP3 OH230648 5.603 4.022 12.261 -0.0035 -0.1810 0.4593 +73014TIP3 H130649 5.611 3.967 12.182 1.1204 0.7647 -0.1183 +73014TIP3 H230650 5.529 4.079 12.243 2.2154 2.3584 -1.4805 +73015TIP3 OH230651 0.387 4.834 8.037 0.4358 -0.1616 -0.0499 +73015TIP3 H130652 0.298 4.800 8.030 0.4773 -0.4303 0.6668 +73015TIP3 H230653 0.411 4.856 7.947 0.0269 -1.0600 -0.3948 +73016TIP3 OH230654 1.951 6.878 11.086 0.5176 -0.4370 0.3069 +73016TIP3 H130655 1.921 6.886 11.177 1.2112 -0.1085 0.5073 +73016TIP3 H230656 1.920 6.792 11.058 -0.5923 -0.1180 0.5156 +73017TIP3 OH230657 9.395 10.667 15.317 0.4627 0.1925 -0.3616 +73017TIP3 H130658 9.457 10.734 15.287 1.9705 -1.4438 -1.0625 +73017TIP3 H230659 9.394 10.602 15.247 -1.8045 -0.0229 -0.1853 +73018TIP3 OH230660 6.512 0.972 8.191 -0.3693 0.0354 -0.3188 +73018TIP3 H130661 6.546 1.061 8.179 0.4573 -0.2581 -0.1765 +73018TIP3 H230662 6.510 0.935 8.103 0.3817 -0.1899 -0.2526 +73019TIP3 OH230663 8.738 11.266 9.884 0.0878 0.3228 -0.2811 +73019TIP3 H130664 8.734 11.361 9.874 -0.6582 0.0875 -3.4799 +73019TIP3 H230665 8.647 11.238 9.884 0.3117 -0.4351 -0.6359 +73020TIP3 OH230666 8.220 3.568 14.165 0.0226 0.2467 -0.1616 +73020TIP3 H130667 8.139 3.528 14.132 -0.3586 1.0409 -0.1985 +73020TIP3 H230668 8.290 3.512 14.129 -0.5367 -1.5186 1.3353 +73021TIP3 OH230669 1.686 3.156 9.095 0.4916 0.1360 -0.3908 +73021TIP3 H130670 1.605 3.132 9.051 -0.1867 -0.3757 1.0862 +73021TIP3 H230671 1.755 3.133 9.033 -0.3886 -1.2739 -0.8879 +73022TIP3 OH230672 1.642 4.097 7.632 0.6285 0.3288 -0.3231 +73022TIP3 H130673 1.548 4.077 7.632 0.2871 1.7809 -1.1711 +73022TIP3 H230674 1.670 4.077 7.543 1.4358 -1.2547 0.2369 +73023TIP3 OH230675 4.533 11.458 10.026 0.3819 0.2824 0.1298 +73023TIP3 H130676 4.535 11.534 10.084 1.0849 0.9058 -0.6793 +73023TIP3 H230677 4.617 11.413 10.042 0.6816 0.5831 -0.5385 +73024TIP3 OH230678 11.142 5.864 9.411 0.0013 -0.3990 0.5373 +73024TIP3 H130679 11.183 5.925 9.349 -1.9356 -0.5757 -1.0299 +73024TIP3 H230680 11.131 5.915 9.491 -1.2299 1.2687 -0.6096 +73025TIP3 OH230681 5.934 6.313 11.646 0.1603 0.0086 -0.2137 +73025TIP3 H130682 5.877 6.286 11.718 0.2637 -2.6297 -1.0122 +73025TIP3 H230683 6.022 6.286 11.672 0.7049 1.7348 -0.1093 +73026TIP3 OH230684 7.648 7.767 14.133 -0.1747 -0.0631 -0.1087 +73026TIP3 H130685 7.557 7.752 14.159 -0.4618 -0.0999 -1.1183 +73026TIP3 H230686 7.655 7.728 14.046 1.4399 -2.1993 0.8793 +73027TIP3 OH230687 9.048 10.342 11.386 0.8328 -0.2816 0.1073 +73027TIP3 H130688 8.982 10.274 11.385 -2.3864 2.5619 -2.1443 +73027TIP3 H230689 9.032 10.390 11.468 0.5826 -0.0062 -0.1032 +73028TIP3 OH230690 6.426 0.077 14.004 0.3814 -0.3722 -0.1285 +73028TIP3 H130691 6.428 0.172 13.989 1.5867 -0.5188 -1.0509 +73028TIP3 H230692 6.359 0.045 13.945 0.0616 -0.1130 0.0884 +73029TIP3 OH230693 8.565 0.903 10.271 -0.2126 -0.0406 -0.0008 +73029TIP3 H130694 8.568 0.983 10.322 -1.5991 0.8518 -1.2230 +73029TIP3 H230695 8.538 0.931 10.183 -2.2170 -1.9863 -0.0992 +73030TIP3 OH230696 3.142 8.545 12.038 -0.0891 -0.1081 -0.1544 +73030TIP3 H130697 3.112 8.521 12.126 -0.1846 0.0505 -0.1434 +73030TIP3 H230698 3.154 8.640 12.042 -2.2473 0.2530 -0.9616 +73031TIP3 OH230699 8.468 8.903 13.150 -0.1226 0.2893 -0.1129 +73031TIP3 H130700 8.457 8.959 13.227 0.4915 0.5533 -0.2048 +73031TIP3 H230701 8.562 8.881 13.150 -0.4136 -1.0400 0.1207 +73032TIP3 OH230702 6.460 2.250 13.981 0.2227 0.2843 0.3115 +73032TIP3 H130703 6.419 2.246 14.067 1.0782 0.7493 0.7565 +73032TIP3 H230704 6.390 2.227 13.920 -0.6273 0.8214 1.0545 +73033TIP3 OH230705 2.573 2.340 13.243 0.3561 0.2167 -0.1106 +73033TIP3 H130706 2.637 2.318 13.175 1.2779 1.9021 0.1510 +73033TIP3 H230707 2.519 2.262 13.251 0.3068 -0.1218 -2.6734 +73034TIP3 OH230708 0.420 10.376 13.470 -0.1245 0.4421 -0.0712 +73034TIP3 H130709 0.383 10.424 13.396 0.5758 1.7900 0.4136 +73034TIP3 H230710 0.512 10.361 13.446 -0.1931 -0.1565 0.0287 +73035TIP3 OH230711 0.243 11.345 8.414 -0.0357 0.3878 0.5860 +73035TIP3 H130712 0.301 11.269 8.405 1.5725 1.7711 -1.9023 +73035TIP3 H230713 0.155 11.308 8.405 0.7364 -1.1111 -2.0262 +73036TIP3 OH230714 0.076 3.838 11.954 0.7387 0.6674 0.3921 +73036TIP3 H130715 0.139 3.829 12.026 1.5141 -0.0517 -0.3593 +73036TIP3 H230716 0.116 3.793 11.880 -0.8987 -0.2907 0.0263 +73037TIP3 OH230717 6.557 6.261 8.736 -0.3066 -0.3173 -0.2984 +73037TIP3 H130718 6.585 6.320 8.666 0.4158 1.2437 1.2265 +73037TIP3 H230719 6.531 6.181 8.691 2.0898 -0.1419 -2.1910 +73038TIP3 OH230720 10.981 10.009 15.563 -0.7450 -0.1525 -0.8404 +73038TIP3 H130721 10.959 9.917 15.544 -1.3821 -0.5538 1.6078 +73038TIP3 H230722 11.072 10.018 15.534 -0.4035 -1.8025 -0.3706 +73039TIP3 OH230723 8.303 9.345 9.359 0.1738 -0.3744 -0.5619 +73039TIP3 H130724 8.377 9.295 9.394 0.4442 1.7418 2.2369 +73039TIP3 H230725 8.239 9.347 9.430 -0.9434 1.0061 -1.5341 +73040TIP3 OH230726 0.227 0.542 14.724 0.4473 -0.6547 -0.2176 +73040TIP3 H130727 0.177 0.470 14.685 -1.7446 1.6643 -2.0144 +73040TIP3 H230728 0.174 0.572 14.797 0.3419 0.3671 -0.7000 +73041TIP3 OH230729 1.638 5.090 8.502 0.3175 0.3492 0.5483 +73041TIP3 H130730 1.688 5.036 8.563 -1.7939 -1.8692 0.4530 +73041TIP3 H230731 1.653 5.049 8.416 -0.3249 0.6652 0.2804 +73042TIP3 OH230732 8.763 7.787 10.685 0.0783 0.4061 0.3002 +73042TIP3 H130733 8.855 7.779 10.711 0.2581 0.0818 -0.3974 +73042TIP3 H230734 8.761 7.752 10.596 -0.8454 -0.1794 0.5467 +73043TIP3 OH230735 0.482 1.965 13.864 -0.4852 0.0908 -0.4146 +73043TIP3 H130736 0.497 1.933 13.952 -2.4063 0.6241 0.1634 +73043TIP3 H230737 0.534 2.045 13.858 -0.7189 0.3076 0.4021 +73044TIP3 OH230738 9.567 2.040 15.605 0.2394 -0.0640 0.4511 +73044TIP3 H130739 9.537 2.044 15.515 0.6911 -2.5475 0.1302 +73044TIP3 H230740 9.537 2.123 15.644 1.2155 1.7060 -2.2714 +73045TIP3 OH230741 5.716 7.853 12.284 -0.1479 -0.2452 -0.3014 +73045TIP3 H130742 5.627 7.823 12.301 0.2633 -1.3632 -0.0789 +73045TIP3 H230743 5.766 7.827 12.361 -0.1967 2.9827 0.9606 +73046TIP3 OH230744 0.264 7.603 8.034 0.3498 0.3758 -0.0702 +73046TIP3 H130745 0.334 7.618 7.970 -0.7147 -0.6324 -1.5352 +73046TIP3 H230746 0.193 7.563 7.984 -0.1154 -1.5828 1.9513 +73047TIP3 OH230747 10.674 11.143 13.331 0.1454 0.2104 -0.0346 +73047TIP3 H130748 10.620 11.222 13.331 -0.2060 0.1027 3.1728 +73047TIP3 H230749 10.617 11.074 13.299 0.3138 1.0628 -2.4125 +73048TIP3 OH230750 3.299 0.687 10.218 -0.1309 -0.4098 0.5299 +73048TIP3 H130751 3.383 0.645 10.201 -0.2192 -0.3242 -0.1792 +73048TIP3 H230752 3.317 0.781 10.206 -0.7159 -0.5056 -1.5178 +73049TIP3 OH230753 5.721 8.060 9.534 -0.0840 -0.1372 0.4189 +73049TIP3 H130754 5.774 8.139 9.547 2.0025 -1.4749 0.4992 +73049TIP3 H230755 5.711 8.053 9.439 1.3034 -0.7233 0.2983 +73050TIP3 OH230756 9.993 11.231 9.017 0.3703 0.6856 0.1587 +73050TIP3 H130757 9.917 11.286 8.998 0.1864 0.4546 0.2215 +73050TIP3 H230758 9.955 11.148 9.048 0.6591 0.7538 0.6935 +73051TIP3 OH230759 10.042 10.125 9.941 -0.4506 -0.1995 0.6786 +73051TIP3 H130760 10.042 10.030 9.933 0.6142 -0.0760 -1.3345 +73051TIP3 H230761 10.014 10.141 10.031 -0.4123 -2.4113 1.1407 +73052TIP3 OH230762 3.056 7.548 15.662 0.1027 -0.0977 0.2244 +73052TIP3 H130763 2.972 7.577 15.627 2.0241 2.5356 -2.6818 +73052TIP3 H230764 3.065 7.594 15.745 -1.3482 -0.5439 0.6542 +73053TIP3 OH230765 4.232 9.049 15.910 0.0793 0.4515 0.0874 +73053TIP3 H130766 4.144 9.058 15.874 0.5497 3.0974 -0.5628 +73053TIP3 H230767 4.248 8.954 15.910 -1.5929 0.0688 -2.6425 +73054TIP3 OH230768 5.211 9.366 12.520 0.0909 -0.5069 -0.2141 +73054TIP3 H130769 5.191 9.372 12.426 -0.8700 0.9290 0.0581 +73054TIP3 H230770 5.280 9.430 12.533 -1.0941 0.6844 0.3807 +73055TIP3 OH230771 3.046 0.653 10.119 -0.2229 0.1352 0.1222 +73055TIP3 H130772 3.136 0.662 10.151 -0.4676 -0.3957 0.9956 +73055TIP3 H230773 3.017 0.743 10.104 0.5413 0.2930 -0.4227 +73056TIP3 OH230774 8.362 7.718 15.212 -0.0403 0.0702 -0.3170 +73056TIP3 H130775 8.306 7.789 15.182 1.0011 0.8261 -0.5388 +73056TIP3 H230776 8.407 7.687 15.133 0.1582 -0.2523 -0.0822 +73057TIP3 OH230777 7.392 1.216 11.925 -0.4033 0.1947 -0.3265 +73057TIP3 H130778 7.314 1.162 11.913 -0.3127 -0.0658 0.2440 +73057TIP3 H230779 7.462 1.167 11.881 -0.5161 0.3247 -0.6540 +73058TIP3 OH230780 1.563 4.443 11.085 -0.2565 -0.3532 0.0947 +73058TIP3 H130781 1.527 4.505 11.022 -1.0152 -0.9677 -0.0837 +73058TIP3 H230782 1.539 4.478 11.170 0.7275 0.4523 0.0692 +73059TIP3 OH230783 3.288 2.248 14.429 0.1704 -0.1121 0.2868 +73059TIP3 H130784 3.292 2.323 14.370 1.1573 0.4374 1.0400 +73059TIP3 H230785 3.196 2.220 14.424 -0.4365 1.6564 0.6211 +73060TIP3 OH230786 4.934 6.159 9.795 0.6165 0.1333 0.8037 +73060TIP3 H130787 4.904 6.082 9.843 0.4308 0.4022 1.1201 +73060TIP3 H230788 5.019 6.179 9.833 0.5677 0.2143 0.8706 +73061TIP3 OH230789 11.059 6.340 13.634 0.1096 0.5562 0.0201 +73061TIP3 H130790 11.032 6.431 13.644 -0.9725 0.2732 -0.1027 +73061TIP3 H230791 11.140 6.332 13.683 -0.4551 1.2846 1.1056 +73062TIP3 OH230792 9.531 7.182 13.058 -0.0698 0.0341 -0.0918 +73062TIP3 H130793 9.502 7.253 13.000 -0.2156 0.4709 0.5033 +73062TIP3 H230794 9.465 7.114 13.048 -0.6166 0.5004 0.2780 +73063TIP3 OH230795 2.019 10.921 11.548 -0.4727 0.1765 0.1115 +73063TIP3 H130796 1.933 10.898 11.514 -0.0710 -1.2531 -0.0242 +73063TIP3 H230797 2.073 10.937 11.471 -0.6889 1.4275 0.2024 +73064TIP3 OH230798 3.557 1.739 8.636 -0.2521 -0.0878 0.0457 +73064TIP3 H130799 3.487 1.729 8.701 -1.2724 -1.0547 -1.1486 +73064TIP3 H230800 3.513 1.777 8.560 0.4015 -1.1680 -0.9036 +73065TIP3 OH230801 3.312 4.299 10.130 -0.0202 -0.1019 0.3431 +73065TIP3 H130802 3.394 4.262 10.162 -0.0553 -0.6595 -0.1935 +73065TIP3 H230803 3.337 4.382 10.089 0.0909 0.3718 1.3520 +73066TIP3 OH230804 5.925 6.242 14.468 0.5979 0.3639 -0.1568 +73066TIP3 H130805 5.866 6.169 14.447 0.7283 0.0948 0.3838 +73066TIP3 H230806 6.011 6.201 14.476 1.0685 0.9101 -1.9674 +73067TIP3 OH230807 6.083 10.901 10.335 0.4480 -0.7457 -0.0950 +73067TIP3 H130808 6.077 10.887 10.429 -1.5009 -0.5946 -0.1573 +73067TIP3 H230809 6.014 10.846 10.298 -0.7836 1.3581 -1.1518 +73068TIP3 OH230810 11.723 10.387 14.953 -0.6201 0.0605 -0.1065 +73068TIP3 H130811 11.709 10.437 15.034 0.7632 0.1164 0.1224 +73068TIP3 H230812 11.637 10.350 14.933 -1.1901 0.7775 0.8962 +73069TIP3 OH230813 2.107 3.968 8.504 -0.1389 0.2206 0.4358 +73069TIP3 H130814 2.192 3.963 8.460 -0.5858 1.3296 -0.6139 +73069TIP3 H230815 2.056 3.896 8.467 0.3737 -0.5583 1.1966 +73070TIP3 OH230816 0.151 3.248 9.206 -1.0216 -0.3692 0.3621 +73070TIP3 H130817 0.063 3.214 9.194 -1.0191 0.3033 -2.0251 +73070TIP3 H230818 0.170 3.297 9.126 2.2532 -2.1392 -0.1548 +73071TIP3 OH230819 1.684 3.403 13.472 -0.1381 0.5915 0.7991 +73071TIP3 H130820 1.717 3.316 13.452 1.0889 1.3474 -0.6977 +73071TIP3 H230821 1.732 3.430 13.550 -0.5646 -0.0628 1.3007 +73072TIP3 OH230822 5.048 11.550 13.361 -0.0800 0.2912 -0.0833 +73072TIP3 H130823 5.070 11.629 13.410 0.9405 -0.8062 1.3159 +73072TIP3 H230824 5.070 11.571 13.270 0.1213 1.6158 0.2506 +73073TIP3 OH230825 8.841 4.727 13.722 0.2380 0.0444 0.7558 +73073TIP3 H130826 8.833 4.648 13.669 0.3430 0.2311 0.4600 +73073TIP3 H230827 8.851 4.695 13.811 -2.1167 -0.2797 0.9856 +73074TIP3 OH230828 3.971 10.406 10.406 0.1844 -0.5354 0.0215 +73074TIP3 H130829 4.043 10.441 10.354 -2.0513 2.0461 -1.6138 +73074TIP3 H230830 3.989 10.437 10.495 1.5047 -0.6913 -0.1689 +73075TIP3 OH230831 2.193 10.592 12.368 -0.2689 -0.3011 0.6924 +73075TIP3 H130832 2.283 10.603 12.337 -1.1926 0.1418 -2.0885 +73075TIP3 H230833 2.144 10.663 12.327 -1.7137 0.3023 3.2535 +73076TIP3 OH230834 4.321 4.948 12.549 -0.5874 0.8996 -0.2643 +73076TIP3 H130835 4.416 4.935 12.557 -0.4113 1.7573 -0.8127 +73076TIP3 H230836 4.308 5.042 12.562 -1.5156 0.6173 1.0527 +73077TIP3 OH230837 10.945 11.688 12.995 0.6522 0.5441 -0.1489 +73077TIP3 H130838 10.999 11.741 12.936 3.1877 -2.1137 -0.5107 +73077TIP3 H230839 11.005 11.661 13.064 -0.6599 -1.1723 0.4059 +73078TIP3 OH230840 1.805 4.183 14.631 -0.0127 -0.5690 -0.1238 +73078TIP3 H130841 1.795 4.187 14.726 0.4890 -0.1178 -0.0849 +73078TIP3 H230842 1.721 4.149 14.599 -0.4279 -0.0882 0.4374 +73079TIP3 OH230843 7.750 4.859 8.876 0.3679 0.6065 0.5092 +73079TIP3 H130844 7.696 4.912 8.817 1.0965 0.1984 -0.5505 +73079TIP3 H230845 7.808 4.810 8.818 1.2104 0.2997 1.5823 +73080TIP3 OH230846 10.031 7.898 14.017 -0.3219 0.0880 -0.2038 +73080TIP3 H130847 10.110 7.939 14.052 0.9457 -1.2430 -1.3424 +73080TIP3 H230848 10.058 7.808 13.998 -2.8471 -1.1799 1.7474 +73081TIP3 OH230849 1.753 6.912 13.350 -0.6517 0.0131 -0.2627 +73081TIP3 H130850 1.828 6.898 13.292 -0.7835 -0.2468 -0.3728 +73081TIP3 H230851 1.792 6.948 13.430 -0.1290 -1.9921 0.4470 +73082TIP3 OH230852 8.073 4.543 15.792 0.1266 0.3418 -0.1603 +73082TIP3 H130853 8.156 4.542 15.839 -0.0607 2.7841 0.3605 +73082TIP3 H230854 8.071 4.628 15.747 -1.7378 0.0113 -0.8175 +73083TIP3 OH230855 8.405 3.960 14.499 -0.4001 0.3507 -0.1413 +73083TIP3 H130856 8.387 3.890 14.563 3.0342 0.2344 0.9002 +73083TIP3 H230857 8.397 3.917 14.414 -1.0993 -0.5521 0.3573 +73084TIP3 OH230858 0.159 1.998 14.623 -0.4944 0.2091 -0.0778 +73084TIP3 H130859 0.094 1.973 14.557 0.8894 0.3324 -1.5396 +73084TIP3 H230860 0.178 2.090 14.603 1.0180 -0.1668 -0.4837 +73085TIP3 OH230861 11.177 9.619 12.081 0.1440 0.1312 -0.1963 +73085TIP3 H130862 11.183 9.569 11.999 1.1116 -0.8355 0.4285 +73085TIP3 H230863 11.248 9.684 12.075 0.3106 -0.0377 -0.0718 +73086TIP3 OH230864 0.976 6.649 12.924 -0.7424 -0.1930 0.4063 +73086TIP3 H130865 0.903 6.600 12.888 1.2250 0.5647 -5.7128 +73086TIP3 H230866 0.986 6.725 12.867 2.5496 1.8633 3.2488 +73087TIP3 OH230867 2.320 4.699 9.156 0.3156 0.4203 0.1766 +73087TIP3 H130868 2.297 4.762 9.225 1.1126 0.6936 0.1938 +73087TIP3 H230869 2.362 4.627 9.203 0.5643 0.4589 0.0114 +73088TIP3 OH230870 8.500 8.997 9.445 0.4832 -0.0201 0.3038 +73088TIP3 H130871 8.447 8.918 9.435 -0.1053 0.4536 -0.4078 +73088TIP3 H230872 8.590 8.967 9.428 0.0558 -0.1809 -2.0741 +73089TIP3 OH230873 2.518 2.572 13.933 -0.2673 -0.1291 -0.1104 +73089TIP3 H130874 2.438 2.536 13.969 -1.3646 1.2738 -1.0357 +73089TIP3 H230875 2.539 2.646 13.991 -0.4196 0.3474 -0.6553 +73090TIP3 OH230876 2.410 7.565 14.988 -0.9752 -0.1431 0.0608 +73090TIP3 H130877 2.395 7.471 14.997 0.3486 -0.2532 1.4825 +73090TIP3 H230878 2.430 7.578 14.895 -1.2884 -1.2329 -0.1675 +73091TIP3 OH230879 6.613 8.356 14.526 0.0521 0.3843 0.3256 +73091TIP3 H130880 6.633 8.439 14.570 -0.5421 0.2068 0.9355 +73091TIP3 H230881 6.685 8.345 14.463 0.8593 0.6988 1.1695 +73092TIP3 OH230882 2.637 6.225 11.612 -0.1675 -0.2445 -0.0636 +73092TIP3 H130883 2.598 6.142 11.639 2.3825 -2.0855 -1.5961 +73092TIP3 H230884 2.596 6.245 11.528 0.1322 -0.6574 -0.3104 +73093TIP3 OH230885 10.445 9.158 11.864 -0.3839 -0.1787 0.6330 +73093TIP3 H130886 10.446 9.063 11.854 0.9836 -0.0594 -0.5782 +73093TIP3 H230887 10.503 9.190 11.795 -0.9610 1.5501 0.9189 +73094TIP3 OH230888 10.033 5.298 11.146 -0.2629 0.0036 -0.3025 +73094TIP3 H130889 10.072 5.241 11.213 0.6876 0.6663 -0.2726 +73094TIP3 H230890 10.079 5.276 11.065 -0.4840 0.1240 -0.4610 +73095TIP3 OH230891 3.266 8.122 10.537 -0.6014 0.5825 -0.9439 +73095TIP3 H130892 3.288 8.082 10.453 -0.0487 0.3914 -0.7086 +73095TIP3 H230893 3.296 8.059 10.603 -0.0124 1.2299 -0.5798 +73096TIP3 OH230894 0.399 5.825 13.346 -0.2954 0.3668 -0.0743 +73096TIP3 H130895 0.474 5.850 13.291 0.5347 -0.2725 0.7379 +73096TIP3 H230896 0.409 5.877 13.426 -0.1580 -0.4406 0.4441 +73097TIP3 OH230897 2.572 10.704 10.287 0.1189 -0.0371 -0.2492 +73097TIP3 H130898 2.538 10.784 10.327 -0.8154 -0.5436 -0.0233 +73097TIP3 H230899 2.629 10.666 10.354 -0.0954 0.0018 -0.0446 +73098TIP3 OH230900 9.045 5.594 11.712 -0.0464 0.6904 0.4073 +73098TIP3 H130901 8.991 5.633 11.644 -1.3536 -0.5957 0.6674 +73098TIP3 H230902 9.022 5.641 11.792 0.1264 0.9616 0.2977 +73099TIP3 OH230903 5.123 10.034 15.514 -0.9779 -0.8308 -0.4627 +73099TIP3 H130904 5.130 10.129 15.527 -0.8936 -0.7150 -1.3057 +73099TIP3 H230905 5.153 9.997 15.597 -0.7371 -0.1217 -0.2210 +73100TIP3 OH230906 3.914 6.754 9.058 -0.4456 0.1776 -0.2275 +73100TIP3 H130907 3.989 6.810 9.081 1.6426 -1.1951 -3.1044 +73100TIP3 H230908 3.838 6.812 9.065 1.1298 2.3010 0.5150 +73101TIP3 OH230909 4.941 5.236 12.389 -0.6032 -0.0799 -0.0442 +73101TIP3 H130910 4.935 5.256 12.483 -0.8791 0.5316 -0.1870 +73101TIP3 H230911 4.917 5.318 12.346 0.1014 -0.1811 -0.6516 +73102TIP3 OH230912 5.180 5.314 14.525 -0.2319 0.1023 -0.3983 +73102TIP3 H130913 5.190 5.250 14.454 -1.5417 0.2674 -0.7455 +73102TIP3 H230914 5.194 5.399 14.483 1.2000 0.0985 0.0043 +73103TIP3 OH230915 8.331 9.407 12.164 -0.0505 -0.3497 0.1272 +73103TIP3 H130916 8.265 9.364 12.109 -0.1443 0.9920 -0.8676 +73103TIP3 H230917 8.406 9.348 12.163 0.0741 -0.2287 -1.7695 +73104TIP3 OH230918 10.443 10.343 10.092 -0.2892 -0.6633 0.4393 +73104TIP3 H130919 10.445 10.346 9.997 -3.0544 -0.3958 0.2951 +73104TIP3 H230920 10.440 10.434 10.120 1.5428 -0.7075 0.8807 +73105TIP3 OH230921 11.480 8.259 14.888 0.0497 0.3290 0.3983 +73105TIP3 H130922 11.537 8.280 14.815 0.1034 -1.4433 -0.1110 +73105TIP3 H230923 11.392 8.279 14.856 0.0599 -0.5599 -0.2225 +73106TIP3 OH230924 1.895 11.584 7.929 0.0347 -0.0809 -0.2369 +73106TIP3 H130925 1.916 11.599 8.021 -0.4337 -1.2016 0.0790 +73106TIP3 H230926 1.872 11.491 7.925 -0.7723 0.1438 -1.3280 +73107TIP3 OH230927 9.131 9.783 11.325 0.5180 -0.0150 0.2205 +73107TIP3 H130928 9.177 9.775 11.241 -1.2326 -1.8019 -0.6312 +73107TIP3 H230929 9.126 9.693 11.358 -3.3318 -0.1501 -0.3323 +73108TIP3 OH230930 5.063 7.995 11.339 -0.1416 -0.6084 -0.3592 +73108TIP3 H130931 5.110 8.023 11.417 -2.7606 -0.6630 1.3535 +73108TIP3 H230932 5.030 8.076 11.300 0.0802 -0.6815 -0.7078 +73109TIP3 OH230933 3.084 7.880 12.934 0.1462 0.1837 0.4182 +73109TIP3 H130934 3.125 7.915 13.013 -1.2577 -1.0260 1.7593 +73109TIP3 H230935 3.038 7.955 12.896 -0.5340 0.4578 1.7055 +73110TIP3 OH230936 11.378 3.384 9.425 -0.6587 0.0066 -0.3040 +73110TIP3 H130937 11.394 3.468 9.467 -1.3029 -1.2365 2.6419 +73110TIP3 H230938 11.373 3.321 9.497 2.2861 -3.0496 -2.4345 +73111TIP3 OH230939 5.392 11.178 11.158 0.3377 -0.0930 -0.1991 +73111TIP3 H130940 5.313 11.127 11.176 0.9957 -1.2523 -0.4695 +73111TIP3 H230941 5.395 11.245 11.227 -2.2758 1.7207 -1.6901 +73112TIP3 OH230942 11.446 10.596 9.696 -0.0328 -0.0874 0.0810 +73112TIP3 H130943 11.436 10.685 9.727 -0.5344 -0.5839 1.4089 +73112TIP3 H230944 11.399 10.595 9.612 0.7681 1.1045 -0.4072 +73113TIP3 OH230945 4.936 8.745 9.468 -0.6758 -0.4394 -0.5445 +73113TIP3 H130946 4.946 8.652 9.489 -1.0892 -0.4747 -0.5027 +73113TIP3 H230947 4.948 8.750 9.373 -0.3023 -0.4834 -0.5037 +73114TIP3 OH230948 8.084 4.806 10.848 -0.3287 0.0580 0.7354 +73114TIP3 H130949 8.020 4.854 10.900 -1.1223 -0.7131 0.4880 +73114TIP3 H230950 8.046 4.719 10.837 -0.0249 0.0905 -0.8391 +73115TIP3 OH230951 4.963 11.419 13.024 -0.5178 0.1939 -0.3497 +73115TIP3 H130952 5.014 11.361 12.968 1.3410 1.2076 0.2257 +73115TIP3 H230953 4.918 11.360 13.085 0.8256 -0.6939 -0.1701 +73116TIP3 OH230954 0.537 10.258 8.132 0.0575 0.2320 -0.0014 +73116TIP3 H130955 0.583 10.327 8.180 0.5825 -0.4846 0.5309 +73116TIP3 H230956 0.592 10.181 8.142 0.5318 0.2069 -2.2939 +73117TIP3 OH230957 4.244 9.457 14.731 -0.6784 0.1837 -0.0987 +73117TIP3 H130958 4.228 9.441 14.638 -0.6731 -0.1570 -0.0429 +73117TIP3 H230959 4.310 9.393 14.755 0.0481 0.9260 -0.0835 +73118TIP3 OH230960 3.535 6.941 11.825 -0.1475 -0.2453 0.1809 +73118TIP3 H130961 3.466 6.877 11.808 0.4658 -1.1063 0.8401 +73118TIP3 H230962 3.585 6.904 11.898 1.5860 -0.1037 -0.8809 +73119TIP3 OH230963 9.852 0.485 8.303 -0.2369 0.0116 -0.4615 +73119TIP3 H130964 9.828 0.578 8.306 0.2974 0.1907 -1.4634 +73119TIP3 H230965 9.873 0.468 8.211 0.8701 -0.7935 -0.0795 +73120TIP3 OH230966 4.091 2.837 10.961 0.0829 -0.6138 -0.0052 +73120TIP3 H130967 4.038 2.758 10.965 -0.1728 -0.3959 1.3513 +73120TIP3 H230968 4.035 2.906 10.997 0.8629 -0.1548 0.3736 +73121TIP3 OH230969 11.017 9.466 9.561 -0.4994 0.5728 -0.4255 +73121TIP3 H130970 11.088 9.526 9.539 -1.0495 0.5823 -2.3551 +73121TIP3 H230971 10.937 9.514 9.536 -1.0984 -0.0240 0.2958 +73122TIP3 OH230972 8.097 1.588 12.857 0.5128 0.3335 -1.5065 +73122TIP3 H130973 8.053 1.560 12.938 -0.4714 0.5172 -1.9607 +73122TIP3 H230974 8.187 1.608 12.884 0.6643 -1.1875 -0.7694 +73123TIP3 OH230975 7.356 9.271 10.937 0.4078 -0.1620 0.5013 +73123TIP3 H130976 7.444 9.246 10.965 0.7578 -0.4928 -0.8404 +73123TIP3 H230977 7.321 9.193 10.895 0.4751 0.7220 -1.2879 +73124TIP3 OH230978 7.517 0.601 9.261 0.1703 -0.0235 -0.3596 +73124TIP3 H130979 7.538 0.691 9.240 -0.0955 0.6924 2.0673 +73124TIP3 H230980 7.439 0.581 9.209 -0.7467 1.7425 0.2557 +73125TIP3 OH230981 4.308 7.839 14.126 0.6938 0.6602 0.0696 +73125TIP3 H130982 4.219 7.803 14.129 0.0170 2.2870 1.4804 +73125TIP3 H230983 4.325 7.854 14.034 -0.7335 0.8286 -0.1925 +73126TIP3 OH230984 6.920 10.078 16.396 0.1371 -0.7125 0.2071 +73126TIP3 H130985 6.936 10.160 16.443 -2.5011 1.5080 -2.3642 +73126TIP3 H230986 7.006 10.050 16.365 0.9241 2.3866 -0.7089 +73127TIP3 OH230987 10.067 10.502 11.221 -0.3432 0.6446 -0.5114 +73127TIP3 H130988 10.158 10.478 11.209 0.0497 -0.1725 3.0491 +73127TIP3 H230989 10.018 10.433 11.176 0.8159 -0.6842 0.1932 +73128TIP3 OH230990 4.492 7.233 14.905 -0.5334 -0.0502 -0.1821 +73128TIP3 H130991 4.479 7.167 14.837 0.6174 0.1353 -0.5968 +73128TIP3 H230992 4.481 7.185 14.987 -0.6610 -0.5547 -0.4916 +73129TIP3 OH230993 6.648 7.400 9.066 -0.1470 0.8161 -0.4016 +73129TIP3 H130994 6.562 7.441 9.075 -0.8874 -0.6617 -0.4112 +73129TIP3 H230995 6.629 7.314 9.029 1.1493 -0.2550 1.2804 +73130TIP3 OH230996 6.763 10.585 10.236 0.2340 -0.7124 0.1337 +73130TIP3 H130997 6.754 10.491 10.255 -0.6740 -0.9179 -1.1711 +73130TIP3 H230998 6.847 10.609 10.273 0.8411 -2.2336 -0.1728 +73131TIP3 OH230999 9.910 3.482 14.613 -0.0809 0.4688 0.2217 +73131TIP3 H131000 9.851 3.488 14.687 -0.6806 -1.3739 -0.0488 +73131TIP3 H231001 9.904 3.567 14.570 -3.4271 0.0334 -0.4326 +73132TIP3 OH231002 2.130 3.345 7.446 -0.7117 0.3710 0.2047 +73132TIP3 H131003 2.127 3.329 7.351 -0.8137 -0.4063 0.3282 +73132TIP3 H231004 2.038 3.349 7.472 -0.6910 1.3540 0.1596 +73133TIP3 OH231005 4.589 6.988 10.794 0.5049 -0.0429 0.4391 +73133TIP3 H131006 4.608 6.918 10.856 0.5273 0.5993 1.1870 +73133TIP3 H231007 4.496 6.978 10.774 0.5078 -0.2829 0.5416 +73134TIP3 OH231008 7.506 3.650 12.739 0.2945 -0.0642 0.2723 +73134TIP3 H131009 7.521 3.618 12.650 0.6862 -1.0662 0.6815 +73134TIP3 H231010 7.589 3.635 12.784 0.3614 1.1776 0.6082 +73135TIP3 OH231011 1.058 2.949 9.418 0.0250 0.3215 0.4550 +73135TIP3 H131012 1.029 2.890 9.487 1.6869 -0.0479 0.8911 +73135TIP3 H231013 1.055 2.895 9.338 1.3682 -0.3364 0.8233 +73136TIP3 OH231014 10.369 2.273 12.239 0.3325 0.5161 -0.4630 +73136TIP3 H131015 10.324 2.194 12.268 1.7535 0.5409 2.0311 +73136TIP3 H231016 10.346 2.339 12.303 0.2101 1.8200 -1.7943 +73137TIP3 OH231017 8.035 9.793 15.473 -0.4249 -0.4296 -0.6658 +73137TIP3 H131018 8.128 9.792 15.447 -0.3887 -0.0251 -0.5708 +73137TIP3 H231019 8.018 9.885 15.495 0.0063 -0.9650 2.4119 +73138TIP3 OH231020 4.940 10.469 9.920 -0.5328 -0.5612 -0.2709 +73138TIP3 H131021 4.976 10.468 10.009 0.9777 0.3090 -0.8360 +73138TIP3 H231022 4.904 10.557 9.911 2.0472 0.4719 -1.4943 +73139TIP3 OH231023 2.581 9.425 15.497 0.0145 -0.6764 -0.4878 +73139TIP3 H131024 2.666 9.399 15.460 0.4150 -0.1652 0.0488 +73139TIP3 H231025 2.565 9.362 15.567 0.8214 0.2693 0.5882 +73140TIP3 OH231026 1.500 5.011 15.268 -0.0828 0.0597 -0.3790 +73140TIP3 H131027 1.440 4.962 15.211 -2.4309 1.5041 0.6768 +73140TIP3 H231028 1.503 5.099 15.230 -0.1015 0.4997 0.6108 +73141TIP3 OH231029 2.044 2.670 9.367 0.0640 0.0141 -0.3109 +73141TIP3 H131030 1.981 2.628 9.425 -1.0339 -0.4893 -1.8103 +73141TIP3 H231031 2.120 2.688 9.423 -0.9947 -0.2968 1.2984 +73142TIP3 OH231032 8.048 3.388 9.448 0.6282 0.4527 -0.4015 +73142TIP3 H131033 8.007 3.383 9.535 0.5275 -1.2511 -0.5259 +73142TIP3 H231034 7.977 3.418 9.391 0.4028 0.5522 -0.0755 +73143TIP3 OH231035 10.610 6.675 12.575 0.2537 0.3371 -0.5061 +73143TIP3 H131036 10.533 6.730 12.559 -0.0842 -0.2676 -1.0209 +73143TIP3 H231037 10.586 6.590 12.539 0.5096 -0.3469 0.8899 +73144TIP3 OH231038 7.872 1.695 16.349 0.1150 0.2692 -0.2670 +73144TIP3 H131039 7.888 1.635 16.422 -1.1748 1.5855 1.1528 +73144TIP3 H231040 7.834 1.639 16.280 -1.7244 -0.4848 1.2680 +73145TIP3 OH231041 0.605 4.129 9.960 0.1243 0.7180 0.3668 +73145TIP3 H131042 0.561 4.055 9.919 2.9285 -1.6498 1.3129 +73145TIP3 H231043 0.675 4.152 9.899 1.6267 0.0270 1.7710 +73146TIP3 OH231044 7.985 3.409 8.727 -0.2622 0.3514 0.6198 +73146TIP3 H131045 8.034 3.447 8.654 1.0191 0.4271 1.4966 +73146TIP3 H231046 7.969 3.319 8.700 -1.4478 0.8716 -0.5457 +73147TIP3 OH231047 8.732 5.491 14.602 -0.5389 -0.7898 -0.6284 +73147TIP3 H131048 8.704 5.572 14.645 -0.7149 -0.5181 -1.2434 +73147TIP3 H231049 8.650 5.451 14.572 -0.5270 -1.6046 0.3644 +73148TIP3 OH231050 6.817 2.798 9.692 0.0794 0.1087 0.1383 +73148TIP3 H131051 6.779 2.884 9.671 2.0297 0.4715 -2.3452 +73148TIP3 H231052 6.869 2.813 9.771 -1.5965 0.5425 1.2101 +73149TIP3 OH231053 3.417 9.057 10.690 -0.6831 -0.3545 -0.1503 +73149TIP3 H131054 3.503 9.035 10.725 -0.3994 2.2994 1.0828 +73149TIP3 H231055 3.359 9.054 10.766 -0.8996 1.4433 -0.2038 +73150TIP3 OH231056 8.980 8.854 9.091 -0.1660 0.1668 -0.3494 +73150TIP3 H131057 9.035 8.786 9.130 -2.6804 -2.7019 -1.3526 +73150TIP3 H231058 8.930 8.889 9.164 -0.1372 -0.3967 -0.0538 +73151TIP3 OH231059 9.660 10.393 8.570 -0.1658 -0.2628 0.5449 +73151TIP3 H131060 9.581 10.432 8.533 0.3723 -0.3891 -0.8044 +73151TIP3 H231061 9.729 10.458 8.554 -0.2378 0.5793 3.1707 +73152TIP3 OH231062 8.979 2.486 14.254 0.2008 -0.1235 -0.1001 +73152TIP3 H131063 9.043 2.541 14.209 0.4583 -0.2842 0.0631 +73152TIP3 H231064 8.953 2.421 14.189 0.9290 -0.6474 0.1254 +73153TIP3 OH231065 1.024 4.326 13.995 -0.0467 -0.1429 0.1166 +73153TIP3 H131066 0.964 4.396 13.971 1.0866 1.1829 0.9874 +73153TIP3 H231067 1.088 4.324 13.924 1.1378 1.2091 1.0807 +73154TIP3 OH231068 11.227 8.192 9.483 0.2783 -0.5790 -0.6705 +73154TIP3 H131069 11.206 8.204 9.576 0.8453 0.3724 -0.6561 +73154TIP3 H231070 11.293 8.123 9.482 1.3127 0.3844 -0.2380 +73155TIP3 OH231071 1.344 5.988 10.131 0.5015 -0.3734 0.2272 +73155TIP3 H131072 1.352 5.923 10.201 -1.0630 -1.9784 -0.9633 +73155TIP3 H231073 1.313 6.067 10.175 -0.5130 -1.3539 1.3773 +73156TIP3 OH231074 8.175 3.927 10.584 -0.6977 -0.2259 0.7145 +73156TIP3 H131075 8.262 3.942 10.620 -0.2079 -1.6053 0.1861 +73156TIP3 H231076 8.138 3.857 10.638 -1.5593 0.4803 1.0550 +73157TIP3 OH231077 5.156 5.350 10.463 -0.9392 -0.6705 0.1381 +73157TIP3 H131078 5.174 5.263 10.497 -0.5228 -0.3792 0.6797 +73157TIP3 H231079 5.093 5.388 10.525 -1.1707 -0.6071 -0.1322 +73158TIP3 OH231080 6.850 3.675 7.079 1.0328 0.0041 -0.0469 +73158TIP3 H131081 6.813 3.737 7.016 0.7802 1.9303 1.8713 +73158TIP3 H231082 6.939 3.658 7.046 0.1973 -0.7838 -2.0432 +73159TIP3 OH231083 10.105 4.549 12.374 -0.3139 0.1987 0.0864 +73159TIP3 H131084 10.166 4.618 12.400 -0.4978 0.2623 0.3532 +73159TIP3 H231085 10.130 4.473 12.426 0.5153 -0.2405 -0.9075 +73160TIP3 OH231086 10.031 0.476 14.060 0.1486 0.5689 -0.0508 +73160TIP3 H131087 10.112 0.470 14.110 -0.6732 2.0682 1.5656 +73160TIP3 H231088 10.058 0.469 13.969 1.6946 -2.4717 0.5246 +73161TIP3 OH231089 1.055 1.455 13.498 0.6714 0.0140 -0.3184 +73161TIP3 H131090 1.070 1.365 13.469 0.2706 0.1853 -1.0751 +73161TIP3 H231091 1.119 1.468 13.567 0.9199 -0.7634 -0.3857 +73162TIP3 OH231092 5.249 8.897 9.075 -0.2463 0.3669 0.0312 +73162TIP3 H131093 5.284 8.898 8.986 -3.4280 -3.8414 -1.5605 +73162TIP3 H231094 5.191 8.973 9.078 1.8688 2.1336 -0.3535 +73163TIP3 OH231095 8.918 0.343 12.031 0.2895 -0.0809 0.2674 +73163TIP3 H131096 8.857 0.369 12.099 -0.5081 1.1059 -0.8466 +73163TIP3 H231097 8.937 0.251 12.049 -0.2864 0.0670 1.7673 +73164TIP3 OH231098 0.332 5.069 12.211 -0.5193 -0.1552 -0.2016 +73164TIP3 H131099 0.393 4.996 12.224 0.7034 0.9754 0.6412 +73164TIP3 H231100 0.266 5.058 12.279 -0.5014 -0.6244 -0.2565 +73165TIP3 OH231101 7.456 11.250 11.974 0.0734 0.4839 0.0764 +73165TIP3 H131102 7.434 11.283 12.061 -0.9597 0.7036 -0.2539 +73165TIP3 H231103 7.491 11.326 11.928 1.4258 0.1731 0.5506 +73166TIP3 OH231104 0.007 5.380 12.977 -0.0397 -0.0341 0.0016 +73166TIP3 H131105 0.030 5.293 13.009 -1.7186 -0.4624 0.1423 +73166TIP3 H231106 0.061 5.392 12.899 0.5155 -1.0278 0.2158 +73167TIP3 OH231107 6.819 1.843 11.084 0.2131 0.4157 0.4326 +73167TIP3 H131108 6.833 1.813 11.174 -1.4581 -0.9994 0.2710 +73167TIP3 H231109 6.724 1.841 11.073 0.2099 2.8534 -0.6468 +73168TIP3 OH231110 3.505 6.705 7.847 0.2089 0.2429 0.0620 +73168TIP3 H131111 3.415 6.734 7.864 0.6900 1.7571 0.2511 +73168TIP3 H231112 3.546 6.700 7.933 0.6328 0.7636 -0.1032 +73169TIP3 OH231113 9.638 10.085 12.835 0.2373 -0.3238 -0.5574 +73169TIP3 H131114 9.582 10.021 12.879 -1.3168 0.3617 -1.4640 +73169TIP3 H231115 9.693 10.032 12.777 -0.6386 -0.8935 -0.8850 +73170TIP3 OH231116 2.677 8.589 11.037 0.0913 -0.3682 0.0123 +73170TIP3 H131117 2.618 8.608 11.110 -0.4630 0.4727 -0.6336 +73170TIP3 H231118 2.726 8.670 11.023 -1.4856 0.3297 -2.0486 +73171TIP3 OH231119 8.830 4.816 11.426 0.6770 -0.4234 -0.5545 +73171TIP3 H131120 8.828 4.811 11.330 -0.0875 -0.2414 -0.5533 +73171TIP3 H231121 8.746 4.855 11.450 1.6071 1.3207 0.0724 +73172TIP3 OH231122 0.142 5.313 8.810 0.0138 0.2440 0.4122 +73172TIP3 H131123 0.228 5.340 8.779 0.9395 -1.7539 1.0419 +73172TIP3 H231124 0.082 5.336 8.738 1.0329 1.7137 -0.0068 +73173TIP3 OH231125 10.693 5.949 8.949 0.4942 -0.3489 0.0908 +73173TIP3 H131126 10.770 5.908 8.989 1.2177 -0.3460 -1.2518 +73173TIP3 H231127 10.721 5.972 8.861 -0.7744 0.5041 -0.1138 +73174TIP3 OH231128 11.137 11.346 14.372 -0.2353 -0.4557 0.1661 +73174TIP3 H131129 11.088 11.418 14.412 -0.4127 -1.1093 1.1568 +73174TIP3 H231130 11.091 11.329 14.290 -0.1010 0.6487 -0.1567 +73175TIP3 OH231131 3.697 0.026 11.064 0.2859 0.1549 0.7154 +73175TIP3 H131132 3.704 0.117 11.093 -1.0223 0.1927 0.9587 +73175TIP3 H231133 3.621 0.025 11.006 -0.3350 -0.9751 1.5227 +73176TIP3 OH231134 2.345 7.954 8.269 -0.4376 0.0178 -0.0612 +73176TIP3 H131135 2.343 7.889 8.199 1.3680 -0.0818 -0.0669 +73176TIP3 H231136 2.356 7.903 8.349 1.5573 0.2841 -0.1163 +73177TIP3 OH231137 9.115 8.278 15.168 -0.1082 0.0748 -0.2321 +73177TIP3 H131138 9.140 8.347 15.107 0.4561 2.1092 2.1177 +73177TIP3 H231139 9.035 8.240 15.131 -0.0458 1.5185 -1.9535 +73178TIP3 OH231140 3.177 6.240 10.805 0.3893 0.2309 0.0519 +73178TIP3 H131141 3.190 6.293 10.883 -0.6106 1.2185 -0.4186 +73178TIP3 H231142 3.210 6.295 10.733 2.1544 -1.0309 -0.1513 +73179TIP3 OH231143 9.926 3.953 14.974 -0.3433 0.5212 0.3019 +73179TIP3 H131144 9.974 3.962 15.056 1.5720 3.2179 -0.9400 +73179TIP3 H231145 9.861 4.023 14.977 -0.9500 -0.0197 -0.0612 +73180TIP3 OH231146 8.728 7.674 10.444 -0.3428 0.7081 0.2570 +73180TIP3 H131147 8.632 7.668 10.438 -0.3776 0.7359 0.7403 +73180TIP3 H231148 8.757 7.684 10.353 -0.9044 2.3630 0.2176 +73181TIP3 OH231149 5.412 10.678 15.321 -0.3228 -0.3461 -0.7813 +73181TIP3 H131150 5.341 10.723 15.367 0.0355 -0.8712 0.3078 +73181TIP3 H231151 5.492 10.717 15.356 -0.0517 -0.0621 -1.6909 +73182TIP3 OH231152 0.752 10.882 10.641 0.2426 0.2479 -0.2226 +73182TIP3 H131153 0.686 10.878 10.711 -0.8186 -0.5733 -1.2195 +73182TIP3 H231154 0.712 10.834 10.568 0.8057 2.0496 -1.8121 +73183TIP3 OH231155 7.330 9.250 14.745 -0.5266 0.0041 -0.1030 +73183TIP3 H131156 7.376 9.308 14.805 -1.8566 -0.0306 1.0062 +73183TIP3 H231157 7.374 9.261 14.661 1.1296 0.3547 0.7805 +73184TIP3 OH231158 4.078 8.866 12.164 0.0113 0.3831 -0.1012 +73184TIP3 H131159 3.993 8.887 12.202 0.7848 -0.3720 2.1846 +73184TIP3 H231160 4.130 8.832 12.237 1.5041 -1.5083 -1.9022 +73185TIP3 OH231161 9.258 6.514 12.307 -0.3929 -0.1473 0.4027 +73185TIP3 H131162 9.166 6.489 12.313 -0.1270 -1.1234 0.7539 +73185TIP3 H231163 9.261 6.579 12.237 -1.1929 -0.9459 -0.4091 +73186TIP3 OH231164 0.965 2.681 13.534 -0.6506 -0.4459 0.2125 +73186TIP3 H131165 0.973 2.759 13.589 0.0402 -1.5031 1.6941 +73186TIP3 H231166 1.054 2.664 13.503 -0.8071 -0.6033 -0.1501 +73187TIP3 OH231167 0.022 2.042 13.959 -0.2545 0.4462 -0.6425 +73187TIP3 H131168 0.008 2.136 13.945 -1.0082 0.3327 -0.7037 +73187TIP3 H231169 0.087 2.017 13.894 0.9892 1.2047 0.2831 +73188TIP3 OH231170 10.448 10.628 12.437 0.2017 0.4266 0.0890 +73188TIP3 H131171 10.369 10.658 12.482 0.1341 1.5152 -0.7230 +73188TIP3 H231172 10.465 10.695 12.372 1.0476 -0.4748 -0.6402 +73189TIP3 OH231173 1.199 3.022 13.489 0.4698 -0.3718 0.1698 +73189TIP3 H131174 1.221 3.094 13.548 -0.9459 -0.1792 0.4905 +73189TIP3 H231175 1.267 2.956 13.504 2.0023 1.0159 -0.3980 +73190TIP3 OH231176 2.799 10.343 15.077 -0.1719 -0.3141 -0.1769 +73190TIP3 H131177 2.721 10.389 15.107 -0.2844 1.4848 -2.9250 +73190TIP3 H231178 2.816 10.377 14.990 1.5007 -3.4089 -1.2386 +73191TIP3 OH231179 4.153 9.354 11.599 -0.4993 0.2499 -0.0282 +73191TIP3 H131180 4.135 9.351 11.693 -1.8927 0.6028 -0.2607 +73191TIP3 H231181 4.183 9.265 11.578 0.2200 0.2822 0.8134 +73192TIP3 OH231182 6.357 8.985 11.564 0.2751 -0.0864 -0.0698 +73192TIP3 H131183 6.324 9.032 11.487 0.6314 1.9058 0.9388 +73192TIP3 H231184 6.297 9.007 11.634 -0.3689 -2.3343 0.1728 +73193TIP3 OH231185 9.138 0.508 13.086 -0.3672 0.2675 0.3566 +73193TIP3 H131186 9.230 0.505 13.111 0.4877 1.7122 -2.2032 +73193TIP3 H231187 9.127 0.431 13.029 -0.2719 0.9119 -0.5639 +73194TIP3 OH231188 2.510 5.459 14.422 0.0714 -0.0112 -0.2373 +73194TIP3 H131189 2.592 5.444 14.375 0.6832 2.0622 0.0662 +73194TIP3 H231190 2.534 5.460 14.514 -0.6322 -1.1725 -0.0229 +73195TIP3 OH231191 3.803 2.322 9.436 -0.1317 -0.4875 0.0396 +73195TIP3 H131192 3.709 2.328 9.453 -0.0906 1.0664 -0.1033 +73195TIP3 H231193 3.844 2.337 9.521 -0.0068 3.0374 -0.4586 +73196TIP3 OH231194 0.492 11.347 14.764 -0.0669 -0.0985 0.0175 +73196TIP3 H131195 0.511 11.286 14.693 -0.9279 0.6016 -0.8540 +73196TIP3 H231196 0.405 11.381 14.743 -0.2762 0.2388 1.3384 +73197TIP3 OH231197 9.952 6.227 8.519 -0.2837 0.2677 0.1118 +73197TIP3 H131198 9.950 6.288 8.593 1.8079 -1.4214 1.6728 +73197TIP3 H231199 9.943 6.283 8.442 -0.5778 2.3078 1.5424 +73198TIP3 OH231200 9.763 11.329 8.902 -0.0496 0.0759 -0.0131 +73198TIP3 H131201 9.704 11.284 8.963 -0.1423 0.7903 0.4458 +73198TIP3 H231202 9.757 11.279 8.821 -0.7663 -0.2667 0.2401 +73199TIP3 OH231203 3.501 4.738 9.142 -0.1083 0.3482 -0.1713 +73199TIP3 H131204 3.568 4.716 9.207 0.3552 0.0238 -0.7462 +73199TIP3 H231205 3.423 4.692 9.171 0.7573 -1.9403 -1.2091 +73200TIP3 OH231206 8.919 0.709 9.636 -0.4109 -0.3247 -0.2791 +73200TIP3 H131207 8.972 0.761 9.695 -0.9842 -1.0261 0.8896 +73200TIP3 H231208 8.982 0.650 9.593 0.2583 1.3566 -1.7167 +73201TIP3 OH231209 11.431 4.463 7.846 -0.2392 -0.5254 0.5668 +73201TIP3 H131210 11.416 4.422 7.932 -0.5409 -2.3072 -0.2945 +73201TIP3 H231211 11.360 4.429 7.791 -1.0375 1.8899 -0.0002 +73202TIP3 OH231212 3.279 5.856 13.268 0.6522 -0.1081 -0.5501 +73202TIP3 H131213 3.282 5.949 13.289 -0.2339 -0.0267 -0.7240 +73202TIP3 H231214 3.238 5.853 13.181 -1.9908 -0.7592 0.5968 +73203TIP3 OH231215 8.750 0.578 9.017 0.0484 0.1211 0.6463 +73203TIP3 H131216 8.713 0.505 8.968 -1.3198 -0.4110 2.3843 +73203TIP3 H231217 8.845 0.573 9.001 -0.1795 -1.0908 -0.4552 +73204TIP3 OH231218 1.391 8.423 13.734 -0.8136 0.1690 -0.4744 +73204TIP3 H131219 1.412 8.435 13.641 0.7947 -1.0714 -0.3106 +73204TIP3 H231220 1.475 8.408 13.776 -1.4761 1.1368 1.2849 +73205TIP3 OH231221 1.477 7.427 8.027 0.4612 -0.6333 -0.2379 +73205TIP3 H131222 1.422 7.428 7.950 0.9200 1.1297 -0.5905 +73205TIP3 H231223 1.506 7.336 8.035 0.1952 -0.9032 -1.9797 +73206TIP3 OH231224 4.960 7.533 14.723 -0.5298 0.6560 -0.3627 +73206TIP3 H131225 4.960 7.620 14.682 1.6329 0.9122 0.0373 +73206TIP3 H231226 4.993 7.548 14.811 1.5795 -0.7248 -0.8334 +73207TIP3 OH231227 4.530 2.670 15.769 0.2138 -0.2172 0.0770 +73207TIP3 H131228 4.484 2.746 15.734 0.1589 -0.3070 -0.0502 +73207TIP3 H231229 4.563 2.625 15.691 0.1470 -0.3848 0.1464 +73208TIP3 OH231230 2.033 6.170 9.929 0.6906 0.0825 -0.3005 +73208TIP3 H131231 2.103 6.116 9.965 0.2882 1.0324 2.0601 +73208TIP3 H231232 1.953 6.120 9.944 0.5229 0.4731 0.1492 +73209TIP3 OH231233 2.097 8.636 12.984 0.0050 0.4345 0.3174 +73209TIP3 H131234 2.048 8.689 12.921 0.5885 1.0481 0.3738 +73209TIP3 H231235 2.032 8.613 13.051 -0.2953 0.9219 0.1988 +73210TIP3 OH231236 10.560 1.287 14.275 -0.2315 -0.1551 0.3396 +73210TIP3 H131237 10.524 1.200 14.256 -0.0904 -0.3169 0.7850 +73210TIP3 H231238 10.646 1.287 14.233 -0.9504 0.4332 -1.1980 +73211TIP3 OH231239 5.577 3.956 12.558 0.5015 -0.0709 -0.1005 +73211TIP3 H131240 5.554 3.967 12.466 -0.0900 -2.5220 -0.3317 +73211TIP3 H231241 5.531 4.026 12.604 -0.6810 0.0986 -1.4874 +73212TIP3 OH231242 11.224 8.055 14.560 0.0773 -0.2509 -0.2582 +73212TIP3 H131243 11.312 8.048 14.523 0.5369 1.3187 0.4529 +73212TIP3 H231244 11.184 7.970 14.542 0.9168 -0.2154 -2.6334 +73213TIP3 OH231245 9.815 4.493 14.279 0.0986 -0.0096 0.3052 +73213TIP3 H131246 9.794 4.587 14.275 0.7230 0.0953 -1.0426 +73213TIP3 H231247 9.784 4.458 14.196 -0.9268 -1.1985 1.1623 +73214TIP3 OH231248 8.926 10.804 12.329 0.2580 -0.2171 -0.4118 +73214TIP3 H131249 8.916 10.858 12.251 0.8668 -1.0709 -1.1081 +73214TIP3 H231250 8.981 10.856 12.387 0.2523 0.2031 -0.7754 +73215TIP3 OH231251 1.155 6.133 14.504 -0.5705 0.0392 0.1183 +73215TIP3 H131252 1.244 6.141 14.469 -0.8554 -1.1797 -0.9235 +73215TIP3 H231253 1.152 6.046 14.543 -0.7495 0.7773 1.8752 +73216TIP3 OH231254 9.631 6.540 11.555 -0.1408 0.3916 0.3701 +73216TIP3 H131255 9.716 6.575 11.582 0.3782 -0.3089 -0.3228 +73216TIP3 H231256 9.644 6.512 11.465 -1.5488 1.7008 -0.2794 +73217TIP3 OH231257 7.946 2.945 14.812 -0.3484 -0.0822 0.4498 +73217TIP3 H131258 7.945 2.872 14.751 0.0543 0.1494 0.1606 +73217TIP3 H231259 8.030 2.937 14.858 1.6813 2.4819 -2.4209 +73218TIP3 OH231260 1.374 6.186 12.782 -0.0301 -0.1114 -0.5718 +73218TIP3 H131261 1.413 6.117 12.729 0.4757 -1.7659 1.7844 +73218TIP3 H231262 1.280 6.164 12.785 0.0113 -0.2657 -0.4208 +73219TIP3 OH231263 10.409 9.271 14.411 0.5930 -0.4942 0.6537 +73219TIP3 H131264 10.403 9.265 14.506 -0.4600 -0.2107 0.6178 +73219TIP3 H231265 10.337 9.329 14.386 0.3281 -1.2407 -0.3844 +73220TIP3 OH231266 4.045 7.372 14.156 -0.1264 0.3038 0.4510 +73220TIP3 H131267 4.047 7.363 14.061 -2.5891 0.2999 0.3546 +73220TIP3 H231268 4.131 7.340 14.185 -0.1480 -1.8233 -1.5908 +73221TIP3 OH231269 5.345 3.352 13.203 0.1500 -0.3401 0.0476 +73221TIP3 H131270 5.259 3.354 13.160 -1.3356 0.2520 2.8596 +73221TIP3 H231271 5.383 3.269 13.174 -0.8455 -0.1227 -2.1236 +73222TIP3 OH231272 11.501 0.068 15.079 0.3437 -0.3356 0.2192 +73222TIP3 H131273 11.476 0.041 15.167 -0.3740 -1.1812 -0.2149 +73222TIP3 H231274 11.563 0.000 15.050 0.1622 -0.3615 -0.1136 +73223TIP3 OH231275 3.573 11.123 11.096 -0.0080 -0.8026 0.0866 +73223TIP3 H131276 3.487 11.165 11.088 0.7086 0.9052 0.7541 +73223TIP3 H231277 3.627 11.166 11.030 0.4647 -1.5218 -0.0044 +73224TIP3 OH231278 1.734 9.039 12.271 -0.3013 0.0266 -0.4334 +73224TIP3 H131279 1.702 8.992 12.194 0.9752 -1.4288 -0.1253 +73224TIP3 H231280 1.713 9.131 12.253 -1.5074 -0.4609 -1.7473 +73225TIP3 OH231281 5.287 5.709 11.908 -0.5304 -0.5190 -0.0294 +73225TIP3 H131282 5.309 5.645 11.976 0.0174 0.3918 0.6859 +73225TIP3 H231283 5.301 5.794 11.951 -1.9378 0.0896 -0.7144 +73226TIP3 OH231284 1.718 0.542 14.164 0.0743 -0.1429 -0.7215 +73226TIP3 H131285 1.786 0.605 14.141 0.0138 0.9017 1.6161 +73226TIP3 H231286 1.642 0.567 14.112 0.0403 1.7992 0.1766 +73227TIP3 OH231287 2.014 1.169 9.912 -0.6679 -0.1802 0.1081 +73227TIP3 H131288 2.027 1.211 9.827 -1.1562 0.3314 0.2789 +73227TIP3 H231289 1.967 1.234 9.964 1.5854 0.4241 1.5482 +73228TIP3 OH231290 2.555 3.358 9.119 0.5085 -0.1493 0.1759 +73228TIP3 H131291 2.523 3.302 9.190 0.6191 -1.2576 -0.6265 +73228TIP3 H231292 2.625 3.409 9.158 0.1169 -0.2557 1.0370 +73229TIP3 OH231293 11.290 2.506 8.108 -0.6576 -0.2754 -0.0196 +73229TIP3 H131294 11.267 2.528 8.018 -1.5604 -1.4904 -0.1118 +73229TIP3 H231295 11.223 2.548 8.162 -1.0861 -0.9302 -0.0378 +73230TIP3 OH231296 3.708 1.227 12.947 -0.4654 -0.5391 0.2988 +73230TIP3 H131297 3.675 1.289 13.012 -1.9987 -1.2017 0.2044 +73230TIP3 H231298 3.788 1.267 12.914 -1.1691 1.1726 0.5628 +73231TIP3 OH231299 11.412 3.288 9.695 0.1706 0.1474 -0.3997 +73231TIP3 H131300 11.371 3.366 9.731 -0.8057 0.3371 -1.8257 +73231TIP3 H231301 11.504 3.295 9.721 -0.2022 0.9614 0.7980 +73232TIP3 OH231302 8.982 3.232 13.439 0.4076 0.2997 -0.1973 +73232TIP3 H131303 8.887 3.242 13.432 0.5988 2.0091 -0.9072 +73232TIP3 H231304 8.996 3.138 13.448 -1.3770 0.0641 0.4354 +73233TIP3 OH231305 3.261 3.494 12.162 -0.0704 0.6706 -0.0143 +73233TIP3 H131306 3.238 3.401 12.160 0.8404 0.4447 -0.3873 +73233TIP3 H231307 3.317 3.507 12.085 -0.5545 1.6278 -0.2132 +73234TIP3 OH231308 6.041 1.416 8.715 -0.0018 -0.4765 0.0837 +73234TIP3 H131309 5.997 1.338 8.749 -0.7392 -0.8315 -1.5505 +73234TIP3 H231310 5.976 1.485 8.722 0.4870 -0.0957 1.0813 +73235TIP3 OH231311 1.063 3.025 9.982 -0.2266 -0.6944 0.0928 +73235TIP3 H131312 1.016 3.108 9.979 -0.8035 -0.9102 1.8038 +73235TIP3 H231313 1.115 3.030 10.063 0.2390 -1.7295 -0.1246 +73236TIP3 OH231314 9.756 7.303 9.881 -0.0705 0.2536 -0.5756 +73236TIP3 H131315 9.806 7.324 9.802 0.9394 -6.3397 -2.3188 +73236TIP3 H231316 9.692 7.237 9.852 -2.6256 0.5727 3.4952 +73237TIP3 OH231317 7.531 2.420 9.857 0.1919 -0.3063 0.2126 +73237TIP3 H131318 7.547 2.363 9.782 1.9064 -2.5644 2.1409 +73237TIP3 H231319 7.609 2.476 9.863 0.0372 -0.0939 0.2968 +73238TIP3 OH231320 9.939 0.613 16.017 0.3236 -0.0668 -0.7669 +73238TIP3 H131321 9.946 0.683 16.082 0.4586 -0.5240 -0.2880 +73238TIP3 H231322 9.978 0.537 16.059 -1.1140 -0.8161 -0.7258 +73239TIP3 OH231323 0.292 10.872 12.758 -0.9993 -0.2440 0.5183 +73239TIP3 H131324 0.308 10.891 12.665 -1.4881 0.8520 0.6446 +73239TIP3 H231325 0.376 10.841 12.791 -0.3908 0.8528 0.0600 +73240TIP3 OH231326 0.314 4.198 14.353 0.0411 -0.1554 -0.5650 +73240TIP3 H131327 0.240 4.240 14.396 -0.1719 0.9514 -1.9294 +73240TIP3 H231328 0.302 4.104 14.369 -1.4220 0.0412 -0.4327 +73241TIP3 OH231329 11.432 4.701 15.658 -0.0549 0.3793 0.4677 +73241TIP3 H131330 11.338 4.696 15.642 0.3405 -1.6013 -1.8630 +73241TIP3 H231331 11.464 4.613 15.640 2.2749 0.9850 1.2514 +73242TIP3 OH231332 3.195 7.208 13.496 0.2367 -0.8626 0.1813 +73242TIP3 H131333 3.250 7.130 13.505 1.9194 0.3975 1.6088 +73242TIP3 H231334 3.245 7.265 13.438 0.1340 0.0537 0.9772 +73243TIP3 OH231335 8.798 8.535 10.020 0.6420 0.0751 -0.3082 +73243TIP3 H131336 8.759 8.490 9.945 -1.1192 -0.3672 0.8193 +73243TIP3 H231337 8.728 8.594 10.051 1.1803 -0.0694 1.2425 +73244TIP3 OH231338 2.431 6.958 13.017 0.6127 -0.0233 0.1871 +73244TIP3 H131339 2.482 6.972 13.096 0.4127 -1.2016 0.5480 +73244TIP3 H231340 2.422 6.863 13.011 -0.8234 0.1256 -0.3246 +73245TIP3 OH231341 3.770 3.425 14.005 0.3214 0.5114 -0.2222 +73245TIP3 H131342 3.763 3.380 13.920 -0.4078 0.3772 -0.0975 +73245TIP3 H231343 3.863 3.422 14.025 0.3378 -0.6690 -0.3707 +73246TIP3 OH231344 5.801 7.917 13.133 -0.2829 -0.4019 0.0215 +73246TIP3 H131345 5.870 7.864 13.094 -1.0732 -0.5154 -1.2485 +73246TIP3 H231346 5.840 8.004 13.142 0.1625 -0.5695 -0.2725 +73247TIP3 OH231347 4.601 6.698 9.583 -0.0446 -0.1392 0.5176 +73247TIP3 H131348 4.518 6.690 9.535 -0.3887 0.2624 1.0371 +73247TIP3 H231349 4.647 6.616 9.564 -0.2256 -0.0442 -0.3943 +73248TIP3 OH231350 3.606 0.382 12.697 -0.1348 0.4333 0.1894 +73248TIP3 H131351 3.584 0.326 12.623 2.6545 0.7967 -1.0235 +73248TIP3 H231352 3.554 0.347 12.769 -2.0794 -0.6660 -1.6146 +73249TIP3 OH231353 3.303 0.171 10.229 0.3601 -0.3008 0.0865 +73249TIP3 H131354 3.304 0.213 10.142 -0.3594 1.0758 0.7037 +73249TIP3 H231355 3.243 0.097 10.218 -1.2604 0.9645 -0.1768 +73250TIP3 OH231356 3.273 8.146 11.087 0.1299 0.3504 0.0916 +73250TIP3 H131357 3.203 8.086 11.061 0.3848 0.2144 -0.2907 +73250TIP3 H231358 3.295 8.193 11.007 0.9106 -0.0590 0.0545 +73251TIP3 OH231359 0.740 1.019 12.759 0.4369 1.0505 0.0640 +73251TIP3 H131360 0.732 1.038 12.665 0.3473 -2.1027 -0.6856 +73251TIP3 H231361 0.664 1.060 12.799 -0.4949 0.9621 -1.5412 +73252TIP3 OH231362 10.029 3.901 12.588 -0.2308 -0.2520 -0.9833 +73252TIP3 H131363 9.946 3.866 12.555 -1.4311 0.2049 1.3664 +73252TIP3 H231364 10.056 3.839 12.656 0.5574 0.3997 -0.6876 +73253TIP3 OH231365 7.201 1.759 14.217 -0.2264 0.2662 0.0253 +73253TIP3 H131366 7.109 1.733 14.215 -0.0994 -0.1851 0.0422 +73253TIP3 H231367 7.213 1.799 14.303 -0.8388 1.9266 -0.6286 +73254TIP3 OH231368 5.188 9.267 10.915 0.0388 0.2117 -0.5942 +73254TIP3 H131369 5.148 9.223 10.990 1.0778 -0.4264 -0.3970 +73254TIP3 H231370 5.118 9.320 10.878 -0.6359 0.1051 0.4969 +73255TIP3 OH231371 4.804 2.511 10.158 -0.0304 -0.3207 0.1948 +73255TIP3 H131372 4.898 2.524 10.148 -0.1851 -0.0029 -1.1205 +73255TIP3 H231373 4.778 2.464 10.079 -0.9735 -0.4256 0.5539 +73256TIP3 OH231374 10.348 9.202 12.793 -0.1725 0.2107 -0.1132 +73256TIP3 H131375 10.334 9.230 12.702 1.3152 -0.3911 -0.5703 +73256TIP3 H231376 10.429 9.245 12.819 -0.3840 0.0667 0.8030 +73257TIP3 OH231377 6.824 6.751 9.322 -0.4957 -0.3087 0.4109 +73257TIP3 H131378 6.757 6.732 9.256 1.4401 -1.5612 -1.3062 +73257TIP3 H231379 6.868 6.667 9.337 -0.6178 0.0029 3.1072 +73258TIP3 OH231380 3.304 7.949 15.148 -0.0411 -0.2447 -0.0490 +73258TIP3 H131381 3.243 7.957 15.222 1.6909 0.5110 1.3843 +73258TIP3 H231382 3.331 7.857 15.149 0.8374 -0.0005 1.0422 +73259TIP3 OH231383 11.460 0.057 12.047 0.2126 -0.5699 0.5483 +73259TIP3 H131384 11.543 0.019 12.077 1.6197 0.2598 -1.9417 +73259TIP3 H231385 11.481 0.093 11.961 -2.3356 1.2531 0.5959 +73260TIP3 OH231386 2.032 4.153 11.370 -0.3956 -0.1163 0.0308 +73260TIP3 H131387 2.042 4.220 11.302 0.8979 0.1610 0.4601 +73260TIP3 H231388 1.946 4.170 11.408 -0.4209 0.8012 -0.4060 +73261TIP3 OH231389 10.933 11.495 14.472 -0.1114 0.0293 -0.1308 +73261TIP3 H131390 10.885 11.524 14.395 0.7163 0.7202 -0.3972 +73261TIP3 H231391 10.884 11.419 14.504 -1.3877 0.7353 -0.3639 +73262TIP3 OH231392 9.823 4.144 8.550 0.0730 -0.2094 0.0916 +73262TIP3 H131393 9.815 4.220 8.607 0.4845 -0.0669 -0.0425 +73262TIP3 H231394 9.766 4.164 8.475 0.4478 0.1201 -0.1082 +73263TIP3 OH231395 0.060 11.629 13.470 -0.0112 -0.3853 -0.4921 +73263TIP3 H131396 0.006 11.620 13.391 -0.2165 0.7420 -0.4861 +73263TIP3 H231397 0.138 11.677 13.441 -0.3273 0.4958 0.0929 +73264TIP3 OH231398 9.527 8.976 10.469 0.4300 -0.8315 0.0354 +73264TIP3 H131399 9.535 8.913 10.541 -1.1446 -2.7866 -1.3945 +73264TIP3 H231400 9.442 9.017 10.482 0.9841 0.2351 0.3506 +73265TIP3 OH231401 5.197 8.099 8.422 0.1914 0.0401 -0.0073 +73265TIP3 H131402 5.286 8.089 8.454 1.2794 3.5644 -1.3745 +73265TIP3 H231403 5.148 8.134 8.496 0.6665 0.6296 0.0338 +73266TIP3 OH231404 6.083 0.201 15.068 0.9685 -0.3492 -0.6192 +73266TIP3 H131405 6.120 0.126 15.021 1.2278 -1.7654 1.6833 +73266TIP3 H231406 5.992 0.178 15.084 0.7951 0.2551 -0.6903 +73267TIP3 OH231407 10.384 8.149 7.376 -0.5890 -0.3936 -0.2417 +73267TIP3 H131408 10.476 8.163 7.400 -0.7362 -1.1029 0.7990 +73267TIP3 H231409 10.387 8.121 7.285 0.1881 0.0587 -0.3629 +73268TIP3 OH231410 6.868 11.443 10.583 0.4179 0.1699 0.3216 +73268TIP3 H131411 6.776 11.464 10.593 0.4548 -0.7164 4.5825 +73268TIP3 H231412 6.901 11.506 10.520 -2.8243 1.3124 -0.4062 +73269TIP3 OH231413 3.100 3.096 8.041 0.1200 0.7414 -0.3297 +73269TIP3 H131414 3.154 3.176 8.044 1.0432 0.1586 -0.9100 +73269TIP3 H231415 3.163 3.025 8.033 -0.7338 0.1561 -3.0434 +73270TIP3 OH231416 8.748 5.197 10.620 0.4814 -0.1084 0.2665 +73270TIP3 H131417 8.830 5.233 10.651 -0.7427 1.1590 2.2540 +73270TIP3 H231418 8.738 5.231 10.531 0.8746 1.9238 0.9569 +73271TIP3 OH231419 1.979 1.305 12.011 0.2079 0.3549 -0.4978 +73271TIP3 H131420 2.047 1.266 11.955 1.1069 0.3127 0.5922 +73271TIP3 H231421 1.929 1.362 11.952 0.5631 -0.3691 -1.5350 +73272TIP3 OH231422 3.272 0.699 15.333 0.6152 0.1486 0.0323 +73272TIP3 H131423 3.258 0.791 15.353 0.4474 0.3027 -0.7701 +73272TIP3 H231424 3.202 0.676 15.272 -0.2080 -0.9027 1.3130 +73273TIP3 OH231425 2.426 0.810 10.210 0.5544 -0.6446 -0.1860 +73273TIP3 H131426 2.489 0.869 10.250 -0.6060 1.3044 -1.0783 +73273TIP3 H231427 2.479 0.745 10.164 1.9305 0.5683 -0.3881 +73274TIP3 OH231428 3.487 10.101 7.999 -0.3925 0.2535 0.0784 +73274TIP3 H131429 3.392 10.099 8.010 -0.4444 -0.5973 -0.4529 +73274TIP3 H231430 3.520 10.044 8.069 -0.3640 -0.5134 -0.5505 +73275TIP3 OH231431 3.150 7.464 10.225 -0.0358 -0.3694 -0.5444 +73275TIP3 H131432 3.241 7.492 10.227 -0.1570 0.0473 -0.7543 +73275TIP3 H231433 3.100 7.544 10.209 -0.4267 -0.6202 -0.6064 +73276TIP3 OH231434 3.415 5.986 12.956 -0.2571 0.0507 0.1271 +73276TIP3 H131435 3.332 5.941 12.969 -0.2731 0.0739 0.1046 +73276TIP3 H231436 3.406 6.067 13.007 0.3319 -0.6483 1.4078 +73277TIP3 OH231437 5.975 4.277 9.346 -0.0843 0.2415 0.3031 +73277TIP3 H131438 6.045 4.301 9.406 -0.8812 1.7814 0.6578 +73277TIP3 H231439 6.019 4.232 9.274 1.1232 0.2088 1.0458 +73278TIP3 OH231440 6.558 8.991 9.400 0.1303 0.8275 -0.6571 +73278TIP3 H131441 6.637 8.976 9.348 1.1475 0.2738 0.9763 +73278TIP3 H231442 6.507 8.911 9.388 0.9673 0.1398 0.1770 +73279TIP3 OH231443 9.631 10.578 9.386 0.1950 -0.5463 -0.1091 +73279TIP3 H131444 9.555 10.636 9.380 -0.0174 -0.6548 1.2777 +73279TIP3 H231445 9.700 10.624 9.336 0.0342 0.9171 0.9674 +73280TIP3 OH231446 4.524 3.014 13.684 0.1042 0.2115 -0.2282 +73280TIP3 H131447 4.439 3.039 13.719 0.1944 -0.8126 0.7801 +73280TIP3 H231448 4.588 3.066 13.733 0.2280 -1.1945 1.1894 +73281TIP3 OH231449 4.308 10.818 10.269 0.6130 -0.0428 0.1840 +73281TIP3 H131450 4.350 10.755 10.210 0.4853 -0.7582 0.8312 +73281TIP3 H231451 4.375 10.834 10.337 1.0498 1.3726 -0.5600 +73282TIP3 OH231452 8.862 11.502 15.956 0.2459 0.1321 0.2884 +73282TIP3 H131453 8.781 11.532 15.999 -0.6014 -0.0809 -1.1094 +73282TIP3 H231454 8.854 11.407 15.954 0.9554 0.0443 0.9001 +73283TIP3 OH231455 2.201 10.857 10.543 0.2759 -0.4835 -0.3251 +73283TIP3 H131456 2.289 10.855 10.580 0.4862 -3.0021 -0.7699 +73283TIP3 H231457 2.145 10.883 10.616 1.3450 1.0139 -0.0047 +73284TIP3 OH231458 0.681 0.083 15.488 0.3341 0.5776 -0.7146 +73284TIP3 H131459 0.616 0.027 15.531 -0.2616 2.1270 0.5114 +73284TIP3 H231460 0.711 0.032 15.413 -0.9016 -0.9585 -0.2181 +73285TIP3 OH231461 0.598 0.864 11.195 -0.0689 -0.4230 -0.3764 +73285TIP3 H131462 0.637 0.845 11.281 1.6223 0.1035 -0.9868 +73285TIP3 H231463 0.532 0.796 11.184 0.1557 -0.9222 1.0466 +73286TIP3 OH231464 8.672 4.025 7.635 -0.1343 -0.0075 -0.5687 +73286TIP3 H131465 8.731 3.951 7.652 1.0715 0.9738 -0.3774 +73286TIP3 H231466 8.698 4.057 7.549 -1.4610 -0.5160 -1.1926 +73287TIP3 OH231467 7.338 11.057 14.327 -0.1980 0.2751 0.0819 +73287TIP3 H131468 7.416 11.014 14.292 -0.2367 -0.6614 1.1068 +73287TIP3 H231469 7.293 10.990 14.377 -4.3041 -0.7098 -4.1898 +73288TIP3 OH231470 6.988 2.504 13.907 -0.0583 0.1101 -0.2392 +73288TIP3 H131471 6.897 2.528 13.886 -0.0585 0.5494 0.2339 +73288TIP3 H231472 7.001 2.537 13.996 0.9795 1.2428 -0.7813 +73289TIP3 OH231473 7.992 6.841 15.371 -0.1246 -0.2822 -0.0819 +73289TIP3 H131474 7.974 6.891 15.451 -0.2313 1.2364 -1.0122 +73289TIP3 H231475 7.944 6.759 15.383 -1.2673 0.4872 0.8279 +73290TIP3 OH231476 0.258 1.357 9.580 -0.1699 0.0378 0.0046 +73290TIP3 H131477 0.351 1.337 9.589 -0.6421 -1.2540 2.7442 +73290TIP3 H231478 0.219 1.333 9.663 -2.5701 3.0174 -0.0484 +73291TIP3 OH231479 5.748 5.651 14.556 0.0269 0.6573 -0.5629 +73291TIP3 H131480 5.757 5.706 14.634 1.4705 -0.2804 -0.0230 +73291TIP3 H231481 5.821 5.675 14.500 1.1106 -1.1415 0.0017 +73292TIP3 OH231482 6.522 5.618 14.488 0.2706 -0.0503 -0.2609 +73292TIP3 H131483 6.569 5.665 14.419 0.0767 -0.1884 -0.4879 +73292TIP3 H231484 6.460 5.562 14.441 -1.3729 1.4018 0.0723 +73293TIP3 OH231485 1.105 0.814 14.181 -0.1998 -0.0358 0.4014 +73293TIP3 H131486 1.085 0.817 14.274 -3.1314 0.6074 -0.1354 +73293TIP3 H231487 1.179 0.753 14.174 1.3294 1.2869 3.2442 +73294TIP3 OH231488 7.561 9.874 14.199 0.1924 -0.3063 -0.0766 +73294TIP3 H131489 7.610 9.842 14.123 -0.0524 -0.0732 -0.3350 +73294TIP3 H231490 7.538 9.795 14.248 0.9309 -0.4111 0.1153 +73295TIP3 OH231491 2.143 0.351 14.584 0.1815 0.3516 0.0876 +73295TIP3 H131492 2.178 0.304 14.660 1.2255 -0.3255 -0.7767 +73295TIP3 H231493 2.167 0.296 14.510 0.7887 1.8866 -0.9028 +73296TIP3 OH231494 5.148 8.490 13.111 -0.0681 0.6815 -0.0959 +73296TIP3 H131495 5.235 8.520 13.084 0.3578 0.0546 0.5350 +73296TIP3 H231496 5.140 8.518 13.202 -1.6684 3.1650 -0.9129 +73297TIP3 OH231497 7.125 5.774 14.123 0.4755 0.8291 0.5377 +73297TIP3 H131498 7.038 5.809 14.141 -0.3303 -0.6485 -0.3049 +73297TIP3 H231499 7.184 5.849 14.134 -0.9790 2.0383 0.4035 +73298TIP3 OH231500 8.973 8.506 14.047 -0.1626 0.5586 1.0446 +73298TIP3 H131501 8.906 8.543 14.104 0.4816 2.0723 0.8851 +73298TIP3 H231502 8.925 8.457 13.981 -1.1968 2.3204 0.4258 +73299TIP3 OH231503 1.248 4.792 11.229 0.1040 -0.5850 -0.2670 +73299TIP3 H131504 1.244 4.777 11.323 -1.2202 -2.8065 -0.6068 +73299TIP3 H231505 1.199 4.719 11.191 -0.5498 0.9764 -2.6214 +73300TIP3 OH231506 7.551 3.812 16.387 -0.1784 0.1210 -0.9948 +73300TIP3 H131507 7.530 3.901 16.358 0.2128 1.2658 1.9490 +73300TIP3 H231508 7.647 3.810 16.390 -0.1677 0.7690 1.9394 +73301TIP3 OH231509 4.631 2.674 10.298 -0.3142 0.0640 0.3013 +73301TIP3 H131510 4.627 2.759 10.255 -1.5711 -0.1333 -0.0069 +73301TIP3 H231511 4.679 2.618 10.237 2.1571 0.9566 1.2911 +73302TIP3 OH231512 1.088 10.468 9.746 0.0498 0.0565 0.2704 +73302TIP3 H131513 1.178 10.477 9.713 -0.0557 -3.5270 -1.4509 +73302TIP3 H231514 1.033 10.475 9.668 -1.0246 0.4778 1.0521 +73303TIP3 OH231515 6.540 3.598 10.393 -0.1722 -0.0355 -0.0769 +73303TIP3 H131516 6.518 3.628 10.481 -0.1349 2.5499 -0.8883 +73303TIP3 H231517 6.572 3.508 10.406 1.2173 0.7629 2.7322 +73304TIP3 OH231518 1.637 2.315 12.584 0.2423 0.7619 -0.0515 +73304TIP3 H131519 1.613 2.315 12.492 0.2021 0.3376 -0.0430 +73304TIP3 H231520 1.657 2.224 12.604 2.7392 1.1733 -0.2752 +73305TIP3 OH231521 3.324 2.060 11.010 -0.2716 -1.2954 -0.3519 +73305TIP3 H131522 3.309 2.153 11.026 1.4420 -1.4997 3.4117 +73305TIP3 H231523 3.237 2.020 11.020 -1.3335 -0.1187 -3.4993 +73306TIP3 OH231524 9.807 5.683 9.594 -0.2823 0.5474 0.1222 +73306TIP3 H131525 9.791 5.599 9.638 -1.9130 0.2428 -0.9708 +73306TIP3 H231526 9.763 5.674 9.509 1.0500 1.8642 -0.7475 +73307TIP3 OH231527 0.679 2.380 9.565 -0.8198 0.2631 0.5294 +73307TIP3 H131528 0.701 2.417 9.651 -0.2822 1.8407 -0.2310 +73307TIP3 H231529 0.757 2.330 9.541 -0.7915 0.1834 0.7849 +73308TIP3 OH231530 9.977 0.307 11.501 -0.3081 -0.1471 -0.4504 +73308TIP3 H131531 9.889 0.270 11.494 -0.1307 -0.5528 -0.5193 +73308TIP3 H231532 10.022 0.250 11.563 0.3292 -0.7614 -1.4371 +73309TIP3 OH231533 11.582 7.580 11.623 0.2401 -0.1388 -0.2956 +73309TIP3 H131534 11.584 7.632 11.543 0.6757 -0.6057 -0.5879 +73309TIP3 H231535 11.627 7.635 11.688 -0.4059 0.3839 -0.2699 +73310TIP3 OH231536 8.967 6.461 12.865 -0.2541 0.4070 0.1746 +73310TIP3 H131537 8.994 6.423 12.948 0.1742 0.9526 0.2972 +73310TIP3 H231538 9.046 6.456 12.810 -0.5844 -0.1052 -0.2545 +73311TIP3 OH231539 8.762 4.350 10.240 -0.6263 -0.2103 0.1239 +73311TIP3 H131540 8.738 4.412 10.170 -1.0633 0.7499 1.0942 +73311TIP3 H231541 8.786 4.270 10.194 -0.3306 0.5873 -1.1602 +73312TIP3 OH231542 4.108 4.212 12.619 -0.2434 -0.1626 0.1899 +73312TIP3 H131543 4.026 4.220 12.668 0.1382 -0.4518 0.8869 +73312TIP3 H231544 4.161 4.286 12.648 -0.2185 -0.0373 -0.1765 +73313TIP3 OH231545 0.661 6.217 13.439 0.3506 0.1398 0.1675 +73313TIP3 H131546 0.705 6.185 13.519 -1.2465 -1.0929 0.6164 +73313TIP3 H231547 0.656 6.139 13.383 0.2104 0.6714 -0.5664 +73314TIP3 OH231548 1.768 2.323 13.967 0.0897 0.0829 0.3254 +73314TIP3 H131549 1.751 2.414 13.991 0.1257 -0.2835 1.8281 +73314TIP3 H231550 1.857 2.324 13.931 -0.5698 0.9157 -1.4194 +73315TIP3 OH231551 6.840 2.371 9.132 -0.0356 -0.3085 -0.3366 +73315TIP3 H131552 6.769 2.399 9.188 0.8580 0.6548 0.3422 +73315TIP3 H231553 6.808 2.385 9.043 -1.1322 -1.0347 -0.0730 +73316TIP3 OH231554 7.315 9.716 15.756 0.1027 0.3478 -0.3054 +73316TIP3 H131555 7.375 9.774 15.710 1.6714 -0.9618 -0.0099 +73316TIP3 H231556 7.339 9.724 15.848 0.0804 -0.4561 -0.2231 +73317TIP3 OH231557 8.062 2.149 15.025 -0.2398 -0.1234 -0.1427 +73317TIP3 H131558 8.134 2.169 14.965 -0.6900 -1.4642 -1.1806 +73317TIP3 H231559 8.092 2.074 15.075 -0.3877 0.1713 0.3965 +73318TIP3 OH231560 0.505 6.927 11.639 0.4151 0.3133 -0.2034 +73318TIP3 H131561 0.596 6.940 11.664 0.3266 0.6264 -0.0421 +73318TIP3 H231562 0.507 6.852 11.580 0.8092 0.4628 -0.3849 +73319TIP3 OH231563 10.265 3.811 13.631 0.6262 0.2530 0.0942 +73319TIP3 H131564 10.318 3.769 13.698 3.3126 -1.4471 -2.8279 +73319TIP3 H231565 10.304 3.899 13.622 -0.2534 0.7802 1.2167 +73320TIP3 OH231566 8.403 11.172 15.680 0.0528 -0.8805 -0.3041 +73320TIP3 H131567 8.312 11.150 15.700 0.0204 0.4289 1.1510 +73320TIP3 H231568 8.453 11.095 15.706 -0.5993 -1.4907 -0.8319 +73321TIP3 OH231569 8.767 8.257 13.281 0.2034 0.1023 -0.0853 +73321TIP3 H131570 8.850 8.217 13.310 0.2057 0.0592 -0.1525 +73321TIP3 H231571 8.702 8.189 13.298 0.0875 0.3600 0.5472 +73322TIP3 OH231572 4.358 1.252 13.140 0.3105 0.1996 -0.0588 +73322TIP3 H131573 4.285 1.296 13.184 0.7271 1.9306 -0.9853 +73322TIP3 H231574 4.427 1.249 13.206 -0.7099 -1.9759 1.0130 +73323TIP3 OH231575 10.282 1.695 16.230 -0.6034 0.0238 -0.0570 +73323TIP3 H131576 10.328 1.616 16.257 -3.4661 -1.6981 0.2117 +73323TIP3 H231577 10.254 1.677 16.140 -0.5005 1.1510 -0.3305 +73324TIP3 OH231578 6.024 6.780 10.510 0.2786 0.4154 0.1871 +73324TIP3 H131579 6.005 6.847 10.576 -1.3662 0.5884 -0.4271 +73324TIP3 H231580 6.017 6.697 10.558 -0.8220 0.5432 0.2692 +73325TIP3 OH231581 7.583 10.149 13.287 0.2273 -0.1552 0.0008 +73325TIP3 H131582 7.587 10.104 13.202 1.2980 0.6054 -0.3794 +73325TIP3 H231583 7.492 10.142 13.314 -0.0126 -0.9092 -0.9433 +73326TIP3 OH231584 3.050 11.088 8.984 0.3841 -0.0005 -0.0976 +73326TIP3 H131585 3.082 11.177 8.967 -0.8472 0.7085 1.0917 +73326TIP3 H231586 3.043 11.083 9.079 -1.0062 -0.8255 -0.2161 +73327TIP3 OH231587 4.259 8.915 15.164 -0.0177 -0.2338 -0.0974 +73327TIP3 H131588 4.248 8.953 15.251 -1.1659 0.1278 -0.3895 +73327TIP3 H231589 4.335 8.857 15.173 1.1118 1.2915 0.6167 +73328TIP3 OH231590 9.876 0.875 13.995 -0.4843 -0.6874 -0.2533 +73328TIP3 H131591 9.797 0.889 14.046 -0.9889 -0.3919 -1.1034 +73328TIP3 H231592 9.934 0.825 14.054 -0.6082 0.5844 0.9905 +73329TIP3 OH231593 8.894 7.398 12.802 -0.0513 0.0130 -0.0932 +73329TIP3 H131594 8.962 7.419 12.865 -0.0254 -0.4954 0.0579 +73329TIP3 H231595 8.937 7.339 12.739 -0.4574 -0.6812 0.2590 +73330TIP3 OH231596 9.790 3.025 8.422 0.2193 0.1407 -0.0674 +73330TIP3 H131597 9.825 3.105 8.462 -0.6643 1.3917 -1.6852 +73330TIP3 H231598 9.730 3.056 8.355 -0.2841 -1.9100 -0.6325 +73331TIP3 OH231599 11.368 6.815 11.391 -0.3503 -0.5618 0.0662 +73331TIP3 H131600 11.454 6.778 11.374 -1.2811 -3.6894 1.3648 +73331TIP3 H231601 11.317 6.796 11.312 -0.9113 -2.4988 0.8469 +73332TIP3 OH231602 8.164 1.370 11.885 0.3697 -0.2745 -0.0096 +73332TIP3 H131603 8.141 1.282 11.854 0.1745 -0.2093 -0.0463 +73332TIP3 H231604 8.211 1.409 11.811 -1.2480 0.3663 -0.7290 +73333TIP3 OH231605 0.600 7.817 11.451 -0.1910 0.3407 -0.0715 +73333TIP3 H131606 0.587 7.722 11.457 0.5340 0.2829 1.0042 +73333TIP3 H231607 0.695 7.828 11.450 -0.2598 1.0140 -1.4863 +73334TIP3 OH231608 2.705 0.612 8.544 -0.2404 -0.6331 -0.2958 +73334TIP3 H131609 2.734 0.521 8.548 0.9280 -0.2301 0.9364 +73334TIP3 H231610 2.687 0.636 8.634 -2.0726 -0.0863 -0.7681 +73335TIP3 OH231611 2.253 6.604 15.591 -0.2919 0.0046 0.2076 +73335TIP3 H131612 2.199 6.683 15.590 -0.8116 -0.3287 0.9534 +73335TIP3 H231613 2.208 6.545 15.653 0.1132 -0.8487 -0.2908 +73336TIP3 OH231614 9.731 1.200 11.973 -0.1356 -0.1166 -0.2376 +73336TIP3 H131615 9.772 1.287 11.974 0.0707 -0.2119 -0.4267 +73336TIP3 H231616 9.785 1.149 11.913 -0.0502 -0.4765 0.1388 +73337TIP3 OH231617 6.332 6.535 8.764 -0.8770 0.0702 -0.2279 +73337TIP3 H131618 6.320 6.490 8.848 0.6541 -1.3346 -0.7209 +73337TIP3 H231619 6.310 6.469 8.698 0.4748 0.3245 -0.9584 +73338TIP3 OH231620 7.573 9.719 12.490 -0.3660 -0.3497 0.2459 +73338TIP3 H131621 7.630 9.724 12.567 0.2615 -1.1360 -0.1577 +73338TIP3 H231622 7.589 9.802 12.444 -1.1803 0.3858 1.2427 +73339TIP3 OH231623 6.732 3.296 9.218 -0.0716 -0.2526 0.2990 +73339TIP3 H131624 6.819 3.291 9.177 0.3901 0.6732 1.1233 +73339TIP3 H231625 6.729 3.221 9.277 -0.3929 -1.0847 -0.7500 +73340TIP3 OH231626 5.937 9.670 12.901 0.5490 -0.2721 0.0479 +73340TIP3 H131627 5.967 9.760 12.895 1.8186 -0.6770 -0.0344 +73340TIP3 H231628 5.941 9.649 12.995 0.4666 -0.3011 0.0444 +73341TIP3 OH231629 10.505 3.188 8.655 0.4875 -0.1092 -0.2259 +73341TIP3 H131630 10.576 3.216 8.597 0.3836 2.4488 0.7813 +73341TIP3 H231631 10.446 3.139 8.597 1.0610 1.1889 -2.0075 +73342TIP3 OH231632 2.728 9.594 12.674 -0.1292 0.1104 -0.1708 +73342TIP3 H131633 2.821 9.614 12.676 -0.3212 1.1314 -0.5653 +73342TIP3 H231634 2.718 9.534 12.601 0.3702 -0.9352 0.5938 +73343TIP3 OH231635 10.459 8.584 12.815 0.5384 0.0709 0.0156 +73343TIP3 H131636 10.552 8.573 12.832 0.3347 -0.7560 0.6412 +73343TIP3 H231637 10.425 8.495 12.806 0.1042 0.3756 -1.9367 +73344TIP3 OH231638 7.979 4.358 8.853 -0.7783 -0.6479 0.3994 +73344TIP3 H131639 7.895 4.337 8.811 -0.1816 -0.8512 -0.7370 +73344TIP3 H231640 7.979 4.304 8.932 -0.6244 -2.7034 -0.9033 +73345TIP3 OH231641 5.221 2.232 14.647 0.4643 -0.2868 -0.2978 +73345TIP3 H131642 5.189 2.319 14.667 -0.1783 0.2990 -3.3268 +73345TIP3 H231643 5.316 2.242 14.640 0.3786 0.2508 -0.7874 +73346TIP3 OH231644 2.734 2.820 9.761 -0.4765 0.7969 0.2044 +73346TIP3 H131645 2.822 2.819 9.798 -0.4894 -0.4850 0.2434 +73346TIP3 H231646 2.677 2.844 9.834 -0.1616 1.7494 0.1514 +73347TIP3 OH231647 8.427 9.110 14.216 -0.3816 -0.4587 0.0942 +73347TIP3 H131648 8.449 9.142 14.303 -1.5850 0.3767 0.1167 +73347TIP3 H231649 8.334 9.129 14.206 -0.1277 0.0725 -1.6353 +73348TIP3 OH231650 9.616 1.540 12.156 -0.2330 -0.3503 -0.8982 +73348TIP3 H131651 9.633 1.634 12.159 0.1680 -0.4356 0.8179 +73348TIP3 H231652 9.685 1.505 12.099 0.7376 0.2060 -0.1049 +73349TIP3 OH231653 0.288 2.257 13.943 -0.3437 0.6320 -0.2424 +73349TIP3 H131654 0.340 2.195 13.994 -0.4488 1.5743 1.0361 +73349TIP3 H231655 0.251 2.204 13.872 2.4294 -0.0763 -1.3131 +73350TIP3 OH231656 10.846 8.442 8.989 0.2573 -0.0699 -0.4365 +73350TIP3 H131657 10.752 8.460 8.995 0.2647 -0.2464 0.2495 +73350TIP3 H231658 10.852 8.347 8.992 0.5357 -0.0220 0.7391 +73351TIP3 OH231659 3.624 1.334 14.740 -0.4644 -0.8607 -0.4523 +73351TIP3 H131660 3.712 1.306 14.764 0.3720 1.2272 -0.8537 +73351TIP3 H231661 3.571 1.317 14.818 0.5748 -0.9443 0.2579 +73352TIP3 OH231662 0.782 11.437 14.657 -0.1622 0.3132 -0.3659 +73352TIP3 H131663 0.769 11.342 14.669 -1.4806 0.5648 0.4345 +73352TIP3 H231664 0.693 11.472 14.646 0.3570 1.3815 -1.4017 +73353TIP3 OH231665 9.461 10.941 14.634 0.3062 0.3391 -0.6313 +73353TIP3 H131666 9.365 10.939 14.633 0.2669 -1.0719 1.2913 +73353TIP3 H231667 9.483 11.013 14.575 -2.0377 2.9696 1.3939 +73354TIP3 OH231668 1.027 11.611 9.236 -0.1318 -0.1064 -0.7788 +73354TIP3 H131669 1.121 11.609 9.219 0.0301 -2.6854 0.0418 +73354TIP3 H231670 1.019 11.593 9.330 -1.4525 1.0049 -0.6374 +73355TIP3 OH231671 5.426 1.383 15.408 -0.1302 -0.1115 0.1367 +73355TIP3 H131672 5.342 1.385 15.361 0.9738 0.4489 -1.9110 +73355TIP3 H231673 5.426 1.298 15.451 -1.5960 -0.2823 -0.1262 +73356TIP3 OH231674 5.912 9.411 13.978 -0.1202 0.4006 0.0127 +73356TIP3 H131675 5.824 9.407 14.015 0.1852 -1.5684 0.6409 +73356TIP3 H231676 5.899 9.442 13.888 -1.2775 1.5087 0.5413 +73357TIP3 OH231677 10.135 4.387 8.732 -0.2735 0.0335 0.4110 +73357TIP3 H131678 10.064 4.439 8.770 0.9235 1.2688 1.0396 +73357TIP3 H231679 10.184 4.450 8.679 -0.9054 -1.2735 -1.8780 +73358TIP3 OH231680 2.179 9.710 11.742 0.6882 0.0277 0.4121 +73358TIP3 H131681 2.271 9.736 11.730 0.7452 0.1453 1.0959 +73358TIP3 H231682 2.129 9.779 11.697 0.9042 0.4233 0.7717 +73359TIP3 OH231683 4.936 0.399 13.956 -0.0634 -0.5282 0.8372 +73359TIP3 H131684 4.953 0.488 13.925 0.4717 -0.8364 0.2437 +73359TIP3 H231685 4.983 0.343 13.896 -0.3106 -1.2170 1.2777 +73360TIP3 OH231686 6.933 9.473 9.112 0.1634 0.8502 -0.0066 +73360TIP3 H131687 6.956 9.416 9.038 -0.2835 2.6824 -1.6697 +73360TIP3 H231688 6.838 9.465 9.120 0.0563 1.5507 -0.4570 +73361TIP3 OH231689 6.230 8.196 13.648 0.0105 -0.0779 -0.5403 +73361TIP3 H131690 6.188 8.176 13.564 1.1746 -2.1775 -0.7076 +73361TIP3 H231691 6.184 8.273 13.681 -2.1695 -0.7001 -1.9226 +73362TIP3 OH231692 8.125 2.089 14.248 -0.2452 0.2677 -0.4605 +73362TIP3 H131693 8.030 2.098 14.239 -0.1474 0.8001 -1.0143 +73362TIP3 H231694 8.138 1.999 14.278 -0.8944 0.0265 -0.8954 +73363TIP3 OH231695 8.301 2.987 8.308 -0.4681 -0.0260 0.8080 +73363TIP3 H131696 8.248 2.937 8.245 -0.6487 -0.4150 1.2633 +73363TIP3 H231697 8.351 2.920 8.354 3.5960 0.4737 -2.3632 +73364TIP3 OH231698 2.845 9.921 10.244 0.3897 -0.1359 0.1866 +73364TIP3 H131699 2.845 9.908 10.149 0.1869 0.0163 0.1661 +73364TIP3 H231700 2.933 9.894 10.272 -0.1427 -2.0002 0.2056 +73365TIP3 OH231701 5.158 5.751 13.688 -0.1729 0.2695 -0.8786 +73365TIP3 H131702 5.132 5.774 13.599 0.2451 1.5046 -0.7034 +73365TIP3 H231703 5.240 5.799 13.701 2.3909 -3.4949 -1.4694 +73366TIP3 OH231704 6.989 3.918 10.323 -0.3536 0.0779 0.0963 +73366TIP3 H131705 6.982 4.013 10.315 -0.1239 0.0954 0.1090 +73366TIP3 H231706 6.934 3.884 10.252 -1.3120 0.2079 0.7479 +73367TIP3 OH231707 3.221 10.007 10.663 -0.0882 -0.7164 0.4096 +73367TIP3 H131708 3.170 9.998 10.583 -1.3894 -0.5074 1.1874 +73367TIP3 H231709 3.310 10.024 10.633 -0.3068 -1.8379 -0.9974 +73368TIP3 OH231710 5.991 10.478 8.663 -0.2257 0.3250 -0.3246 +73368TIP3 H131711 6.014 10.398 8.616 -2.0552 0.4801 -1.6177 +73368TIP3 H231712 5.924 10.451 8.725 -0.7967 0.7992 -0.7124 +73369TIP3 OH231713 11.408 5.581 11.942 0.1531 -0.1607 -0.6802 +73369TIP3 H131714 11.495 5.595 11.979 0.9075 -0.3465 -2.3227 +73369TIP3 H231715 11.391 5.488 11.958 0.2491 -0.1223 -0.3446 +73370TIP3 OH231716 2.476 0.001 11.387 -0.2399 -0.8928 0.6285 +73370TIP3 H131717 2.548 0.060 11.366 -0.6557 -0.5355 0.1891 +73370TIP3 H231718 2.406 0.026 11.327 -0.5045 -1.6725 0.5973 +73371TIP3 OH231719 2.861 9.005 12.067 0.2086 0.2333 -0.0461 +73371TIP3 H131720 2.911 8.944 12.012 0.7253 1.1519 -0.6045 +73371TIP3 H231721 2.889 8.985 12.156 -0.2531 -0.9161 -0.1375 +73372TIP3 OH231722 4.932 6.106 14.187 -0.2548 -0.4414 0.6857 +73372TIP3 H131723 4.872 6.138 14.255 -0.8768 0.7739 -0.3820 +73372TIP3 H231724 4.875 6.059 14.126 0.4241 -2.2744 1.4010 +73373TIP3 OH231725 5.201 2.210 13.151 -0.2248 -0.0272 -0.4767 +73373TIP3 H131726 5.169 2.223 13.062 -1.3740 -1.3628 -0.3003 +73373TIP3 H231727 5.135 2.154 13.193 0.9408 -0.5320 0.7954 +73374TIP3 OH231728 7.028 9.104 12.770 0.1620 0.7020 0.1030 +73374TIP3 H131729 7.036 9.147 12.856 -0.4164 -0.1170 0.5834 +73374TIP3 H231730 6.933 9.095 12.757 0.2008 1.9116 -1.1974 +73375TIP3 OH231731 9.549 6.885 9.051 -0.5903 0.6722 0.0819 +73375TIP3 H131732 9.578 6.973 9.027 -1.6086 0.9602 -0.1553 +73375TIP3 H231733 9.517 6.894 9.141 0.1554 0.3223 0.3992 +73376TIP3 OH231734 2.980 6.725 9.497 -0.2663 -0.4248 0.3859 +73376TIP3 H131735 2.919 6.653 9.506 -0.0494 -0.4597 1.8462 +73376TIP3 H231736 3.033 6.722 9.576 0.1616 0.9504 0.1903 +73377TIP3 OH231737 5.322 10.638 13.249 0.2736 0.1789 -0.0503 +73377TIP3 H131738 5.238 10.681 13.263 -1.4294 -2.8355 -0.2486 +73377TIP3 H231739 5.380 10.677 13.315 -1.8505 0.8522 1.5240 +73378TIP3 OH231740 3.807 5.974 14.559 -0.4235 0.2731 0.1189 +73378TIP3 H131741 3.838 5.900 14.507 0.2949 0.6409 0.0152 +73378TIP3 H231742 3.769 6.034 14.495 -1.8773 -0.4126 0.2975 +73379TIP3 OH231743 3.055 8.993 9.245 0.0538 0.4026 0.5758 +73379TIP3 H131744 3.138 8.962 9.209 0.5030 -0.2008 2.0351 +73379TIP3 H231745 2.991 8.929 9.217 0.7132 -1.1109 2.2808 +73380TIP3 OH231746 3.056 3.796 13.863 0.3486 0.4717 -0.7336 +73380TIP3 H131747 3.113 3.719 13.868 -0.1116 0.1173 -0.8833 +73380TIP3 H231748 2.977 3.770 13.910 -0.5461 0.1877 -2.3121 +73381TIP3 OH231749 6.885 5.685 11.670 0.0892 -0.2862 -0.1535 +73381TIP3 H131750 6.978 5.666 11.653 0.2754 1.8213 -1.9662 +73381TIP3 H231751 6.842 5.600 11.663 1.7793 -1.2040 -0.0438 +73382TIP3 OH231752 11.076 1.881 14.669 -0.3065 -0.2833 -0.3927 +73382TIP3 H131753 11.163 1.842 14.663 -0.3492 -0.4661 0.1106 +73382TIP3 H231754 11.018 1.817 14.629 -0.4316 -0.9458 0.7802 +73383TIP3 OH231755 1.578 4.866 14.989 -0.0829 0.2657 -0.4609 +73383TIP3 H131756 1.614 4.780 15.012 0.4088 1.0822 2.1511 +73383TIP3 H231757 1.486 4.861 15.015 -0.8617 -0.3855 -3.0907 +73384TIP3 OH231758 3.521 4.033 9.111 0.7067 -0.1151 1.1419 +73384TIP3 H131759 3.546 3.942 9.096 0.5898 -0.5164 3.0759 +73384TIP3 H231760 3.562 4.081 9.040 1.0802 -1.6268 0.2831 +73385TIP3 OH231761 1.410 7.657 11.128 -0.2201 0.1268 0.8529 +73385TIP3 H131762 1.428 7.704 11.047 -0.0538 -0.6487 0.4298 +73385TIP3 H231763 1.451 7.709 11.197 0.8026 0.0848 0.2806 +73386TIP3 OH231764 7.320 8.712 15.777 0.1350 -0.2408 -0.5401 +73386TIP3 H131765 7.325 8.740 15.869 2.5338 -2.2625 0.0586 +73386TIP3 H231766 7.229 8.684 15.765 -0.4851 1.0496 0.8781 +73387TIP3 OH231767 9.113 1.040 9.615 0.5840 -0.1790 -0.6986 +73387TIP3 H131768 9.095 1.003 9.701 0.8202 0.3555 -0.4151 +73387TIP3 H231769 9.207 1.026 9.602 0.5913 -0.0611 -0.7764 +73388TIP3 OH231770 1.232 4.188 9.478 -0.7623 -0.4169 0.3827 +73388TIP3 H131771 1.296 4.148 9.537 -0.6585 -0.2212 0.4010 +73388TIP3 H231772 1.241 4.282 9.493 -1.6717 -0.4196 1.0406 +73389TIP3 OH231773 2.437 2.247 14.706 -0.1481 -0.2061 -0.4658 +73389TIP3 H131774 2.427 2.331 14.661 0.9581 -0.7828 -1.8742 +73389TIP3 H231775 2.531 2.232 14.709 -0.3303 -1.3972 -0.2404 +73390TIP3 OH231776 8.224 4.666 13.865 -0.4256 -0.1619 0.2006 +73390TIP3 H131777 8.318 4.685 13.856 -0.8292 2.3561 0.4482 +73390TIP3 H231778 8.214 4.635 13.955 0.2151 -0.8693 0.0342 +73391TIP3 OH231779 0.819 0.050 15.006 0.5292 -0.0531 -0.0203 +73391TIP3 H131780 0.829 0.009 14.920 0.8824 -1.8456 0.8303 +73391TIP3 H231781 0.907 0.082 15.028 0.0472 2.2129 -1.1374 +73392TIP3 OH231782 7.015 3.612 11.369 0.6271 0.0788 -0.4371 +73392TIP3 H131783 7.040 3.529 11.408 1.9693 -0.0611 -1.4804 +73392TIP3 H231784 7.080 3.674 11.402 -0.8891 0.9575 1.0480 +73393TIP3 OH231785 6.834 9.261 15.221 -0.2389 -0.4372 -0.4902 +73393TIP3 H131786 6.741 9.256 15.200 -0.1887 0.2081 -0.8870 +73393TIP3 H231787 6.836 9.272 15.316 -0.5321 -1.2951 -0.3750 +73394TIP3 OH231788 5.361 9.381 7.247 -1.0003 0.1127 0.0532 +73394TIP3 H131789 5.305 9.305 7.262 -0.3950 -0.3639 -0.0462 +73394TIP3 H231790 5.399 9.399 7.333 -0.9550 0.1452 0.0265 +73395TIP3 OH231791 3.421 1.507 12.118 0.1755 0.2516 -0.3788 +73395TIP3 H131792 3.462 1.422 12.104 -1.7705 -0.7210 -0.5516 +73395TIP3 H231793 3.424 1.549 12.032 -0.6575 -0.5303 -0.8149 +73396TIP3 OH231794 4.147 5.442 13.369 -0.8824 0.1571 -0.8483 +73396TIP3 H131795 4.105 5.526 13.352 -0.1578 0.4670 -1.1367 +73396TIP3 H231796 4.205 5.429 13.294 -1.7790 -1.1165 -1.3638 +73397TIP3 OH231797 10.991 5.275 8.723 -0.3860 0.5684 0.3176 +73397TIP3 H131798 10.946 5.192 8.737 0.6462 0.1200 1.0372 +73397TIP3 H231799 11.082 5.252 8.707 -0.3445 1.4866 -0.8782 +73398TIP3 OH231800 3.908 2.114 8.954 -0.1222 0.8114 0.4804 +73398TIP3 H131801 3.820 2.151 8.947 0.1081 1.3703 0.4787 +73398TIP3 H231802 3.904 2.058 9.031 -1.0987 -0.9393 -0.7575 +73399TIP3 OH231803 9.671 0.901 11.256 0.3175 0.5533 -0.3222 +73399TIP3 H131804 9.660 0.988 11.216 0.5443 0.9155 0.3785 +73399TIP3 H231805 9.593 0.891 11.311 -0.1670 -0.0916 -1.1000 +73400TIP3 OH231806 5.042 7.030 12.635 -0.3885 -0.8198 -0.2807 +73400TIP3 H131807 4.948 7.012 12.638 -1.0938 2.3545 0.4441 +73400TIP3 H231808 5.055 7.076 12.552 0.1551 0.2304 0.3613 +73401TIP3 OH231809 3.435 8.921 10.162 -0.3270 -0.8021 -0.1945 +73401TIP3 H131810 3.530 8.910 10.171 -0.2902 -0.9628 -0.7104 +73401TIP3 H231811 3.400 8.902 10.249 0.2126 0.4911 0.3187 +73402TIP3 OH231812 2.627 6.826 7.641 -0.2813 -0.5216 -0.2747 +73402TIP3 H131813 2.700 6.876 7.603 0.3127 -1.1551 0.0063 +73402TIP3 H231814 2.669 6.765 7.701 -1.0296 -1.1276 -0.3533 +73403TIP3 OH231815 3.386 7.465 9.475 0.4997 -0.0449 0.1283 +73403TIP3 H131816 3.412 7.385 9.522 0.7031 0.7548 1.4183 +73403TIP3 H231817 3.418 7.452 9.386 -0.1583 -1.7388 0.0904 +73404TIP3 OH231818 0.455 1.472 9.915 0.1609 -0.2498 -0.4864 +73404TIP3 H131819 0.372 1.508 9.885 0.5453 -0.3489 -1.7222 +73404TIP3 H231820 0.466 1.392 9.864 -0.1173 -1.5457 1.3789 +73405TIP3 OH231821 5.369 9.129 7.429 0.2616 -0.0140 -0.1237 +73405TIP3 H131822 5.382 9.052 7.485 1.0214 1.3848 1.7393 +73405TIP3 H231823 5.448 9.182 7.442 -0.9395 1.8494 -0.0205 +73406TIP3 OH231824 0.793 10.621 7.472 -0.2200 -0.5197 -0.1084 +73406TIP3 H131825 0.866 10.675 7.443 0.4636 -0.1199 2.2295 +73406TIP3 H231826 0.830 10.534 7.484 -0.0579 -0.2754 1.2575 +73407TIP3 OH231827 10.208 2.349 13.459 -0.6092 0.4413 -0.1048 +73407TIP3 H131828 10.169 2.436 13.460 -1.8656 -0.0866 1.2890 +73407TIP3 H231829 10.148 2.295 13.511 1.0125 -0.8683 0.5035 +73408TIP3 OH231830 4.819 6.626 9.843 -0.1359 -0.2401 0.0382 +73408TIP3 H131831 4.848 6.706 9.886 0.1441 -0.5166 0.3707 +73408TIP3 H231832 4.881 6.613 9.771 0.0471 -0.3591 0.2157 +73409TIP3 OH231833 6.974 5.254 13.059 0.2900 0.2132 -0.3972 +73409TIP3 H131834 6.906 5.197 13.094 -0.8926 0.8574 -1.5628 +73409TIP3 H231835 6.978 5.328 13.120 0.5203 -0.1997 0.0982 +73410TIP3 OH231836 1.044 9.202 10.095 -0.4883 -0.3682 -0.0032 +73410TIP3 H131837 1.113 9.145 10.061 1.2015 0.2472 2.1283 +73410TIP3 H231838 1.003 9.151 10.165 -1.2020 -0.1829 -0.2868 +73411TIP3 OH231839 4.930 5.520 8.720 -0.0315 -0.1241 -0.5169 +73411TIP3 H131840 4.867 5.520 8.792 -1.0894 -0.7574 -1.3988 +73411TIP3 H231841 4.966 5.431 8.719 1.2089 0.3511 0.2365 +73412TIP3 OH231842 7.191 7.315 14.721 -0.1729 0.4115 -0.6370 +73412TIP3 H131843 7.149 7.389 14.765 -0.1805 0.6973 -1.1127 +73412TIP3 H231844 7.277 7.349 14.695 -1.1617 1.1653 -3.2469 +73413TIP3 OH231845 10.846 4.539 12.922 -0.0480 0.2020 0.0711 +73413TIP3 H131846 10.850 4.631 12.946 -0.6071 -0.1286 1.5198 +73413TIP3 H231847 10.896 4.494 12.990 -0.9447 -0.6916 0.1704 +73414TIP3 OH231848 8.597 10.985 10.089 -0.0056 0.1467 -0.5599 +73414TIP3 H131849 8.522 10.991 10.149 -0.4336 -0.1729 -1.0514 +73414TIP3 H231850 8.661 11.047 10.124 -0.1845 -0.1507 0.3129 +73415TIP3 OH231851 3.106 7.948 8.703 -0.7345 0.5286 0.5631 +73415TIP3 H131852 3.084 7.855 8.700 -0.3989 0.4047 1.5694 +73415TIP3 H231853 3.137 7.963 8.792 2.7603 0.7814 -0.5495 +73416TIP3 OH231854 7.765 5.898 14.520 0.6129 0.0877 -0.3015 +73416TIP3 H131855 7.779 5.988 14.550 -1.4197 -0.0868 1.4646 +73416TIP3 H231856 7.692 5.867 14.573 0.5589 -2.2684 -1.6261 +73417TIP3 OH231857 5.578 3.372 7.038 -0.5733 -0.5541 -0.2552 +73417TIP3 H131858 5.580 3.465 7.062 0.2600 -0.7146 0.3636 +73417TIP3 H231859 5.610 3.327 7.116 -1.6177 -1.4210 -0.3140 +73418TIP3 OH231860 7.014 2.025 13.416 0.1848 -0.2750 0.5257 +73418TIP3 H131861 7.029 1.981 13.499 -0.1751 -0.8687 0.2852 +73418TIP3 H231862 6.961 1.963 13.365 -0.0337 0.2895 0.0453 +73419TIP3 OH231863 10.483 0.061 9.684 -0.4474 -0.4703 0.4279 +73419TIP3 H131864 10.404 0.076 9.633 -1.1095 -1.7056 1.0329 +73419TIP3 H231865 10.464 0.098 9.770 0.7020 1.6976 -0.1988 +73420TIP3 OH231866 10.573 3.964 14.065 -0.1033 -0.7050 0.0573 +73420TIP3 H131867 10.558 3.874 14.093 0.3768 -0.5451 0.8581 +73420TIP3 H231868 10.538 4.017 14.137 -0.1908 -0.2515 -0.3137 +73421TIP3 OH231869 7.614 11.376 13.026 0.2664 -0.0600 -0.1902 +73421TIP3 H131870 7.586 11.331 12.945 -0.3743 -0.1216 0.0585 +73421TIP3 H231871 7.572 11.326 13.096 1.2023 -0.2887 0.2166 +73422TIP3 OH231872 3.351 10.622 15.215 0.9488 -0.1532 -0.1562 +73422TIP3 H131873 3.318 10.535 15.235 0.1214 0.1188 -0.2953 +73422TIP3 H231874 3.272 10.678 15.213 1.5323 0.7423 0.6792 +73423TIP3 OH231875 0.921 1.774 9.680 0.3870 -0.7721 0.0137 +73423TIP3 H131876 0.934 1.696 9.627 0.8540 -0.5887 -0.1468 +73423TIP3 H231877 0.885 1.839 9.619 0.3816 -0.7368 0.0543 +73424TIP3 OH231878 1.249 2.023 13.305 -0.6657 -0.1323 -0.2717 +73424TIP3 H131879 1.171 2.027 13.360 -0.0277 -0.9009 0.7281 +73424TIP3 H231880 1.216 2.036 13.216 -1.9053 -0.2680 0.1426 +73425TIP3 OH231881 9.965 4.408 8.439 0.5489 0.3137 0.5098 +73425TIP3 H131882 9.891 4.468 8.435 -0.8041 -1.3126 0.0670 +73425TIP3 H231883 9.973 4.386 8.532 1.0693 1.1720 0.6783 +73426TIP3 OH231884 8.235 2.118 11.498 -0.1154 -0.1869 -0.1953 +73426TIP3 H131885 8.321 2.085 11.523 0.2766 0.6592 -0.3835 +73426TIP3 H231886 8.245 2.146 11.407 -0.4997 0.2100 -0.1183 +73427TIP3 OH231887 10.588 2.499 12.129 0.2590 0.4942 -0.1653 +73427TIP3 H131888 10.508 2.514 12.178 0.0663 0.1879 -0.3795 +73427TIP3 H231889 10.647 2.569 12.155 0.2190 0.2363 0.6271 +73428TIP3 OH231890 10.503 10.295 9.813 0.2912 0.1090 0.1427 +73428TIP3 H131891 10.581 10.241 9.822 0.0534 -0.1985 0.3769 +73428TIP3 H231892 10.434 10.234 9.785 -0.0348 0.2434 0.6400 +73429TIP3 OH231893 9.382 7.969 14.252 0.0144 -0.1845 0.5115 +73429TIP3 H131894 9.327 7.901 14.214 -1.3373 0.7045 0.7956 +73429TIP3 H231895 9.382 8.039 14.186 -1.4382 0.9125 1.5993 +73430TIP3 OH231896 11.611 3.990 12.142 -0.1795 -0.0611 0.2301 +73430TIP3 H131897 11.607 3.939 12.223 -3.9865 -0.3180 0.0570 +73430TIP3 H231898 11.642 3.929 12.076 -0.9317 -1.0316 0.7608 +73431TIP3 OH231899 7.161 8.805 10.074 -0.4358 0.1131 0.0825 +73431TIP3 H131900 7.177 8.888 10.029 -1.5483 0.3538 0.1008 +73431TIP3 H231901 7.175 8.825 10.167 0.8203 -0.1190 -0.0504 +73432TIP3 OH231902 6.685 9.807 9.592 0.2743 0.1052 0.2986 +73432TIP3 H131903 6.668 9.760 9.674 0.0406 -1.0976 -0.4035 +73432TIP3 H231904 6.677 9.899 9.615 -0.8951 -0.2377 1.3970 +73433TIP3 OH231905 0.923 6.744 14.201 0.4630 0.1025 0.1178 +73433TIP3 H131906 0.992 6.807 14.221 -0.8156 1.1823 1.3680 +73433TIP3 H231907 0.866 6.745 14.278 -2.3105 1.1784 -1.7472 +73434TIP3 OH231908 11.469 6.138 12.554 -0.1230 -0.1250 0.1901 +73434TIP3 H131909 11.521 6.160 12.632 1.1736 1.0584 -0.9697 +73434TIP3 H231910 11.379 6.163 12.578 0.4304 1.3042 0.9223 +73435TIP3 OH231911 4.702 6.904 16.140 -0.4191 0.0234 0.0459 +73435TIP3 H131912 4.739 6.954 16.067 0.5835 -1.1153 -0.2544 +73435TIP3 H231913 4.620 6.869 16.107 -0.3233 0.1114 -0.2854 +73436TIP3 OH231914 10.749 10.979 9.262 0.1680 -0.6780 0.2791 +73436TIP3 H131915 10.703 10.896 9.253 -2.2279 0.7226 -1.3548 +73436TIP3 H231916 10.830 10.967 9.212 0.1423 -2.1782 0.5412 +73437TIP3 OH231917 11.684 8.302 9.850 0.0263 -0.2492 -0.0637 +73437TIP3 H131918 11.759 8.330 9.797 0.1345 1.3268 0.8582 +73437TIP3 H231919 11.634 8.245 9.792 1.1388 -0.1210 -1.2067 +73438TIP3 OH231920 0.937 9.677 11.301 0.5254 -0.0919 -0.0712 +73438TIP3 H131921 0.872 9.624 11.347 -0.3321 0.7171 -0.3076 +73438TIP3 H231922 0.904 9.682 11.211 -0.1484 1.9630 0.2582 +73439TIP3 OH231923 11.352 8.757 13.040 -0.1778 0.4237 -0.6563 +73439TIP3 H131924 11.287 8.713 13.094 -1.1588 1.8085 -0.6717 +73439TIP3 H231925 11.426 8.696 13.037 -1.0115 -0.6708 0.3159 +73440TIP3 OH231926 8.858 2.397 11.144 1.0387 -0.1535 0.6015 +73440TIP3 H131927 8.815 2.312 11.151 0.5777 0.0935 0.8041 +73440TIP3 H231928 8.951 2.376 11.138 0.7880 -0.8263 -2.1717 +73441TIP3 OH231929 6.884 1.488 11.025 0.1263 0.3624 0.0751 +73441TIP3 H131930 6.950 1.534 11.077 1.8102 -0.7477 -0.9844 +73441TIP3 H231931 6.839 1.431 11.087 1.6009 -0.4059 0.4880 +73442TIP3 OH231932 0.113 5.980 14.101 -0.1022 -0.7568 0.2024 +73442TIP3 H131933 0.147 5.955 14.187 1.0963 1.7944 0.5775 +73442TIP3 H231934 0.191 5.989 14.046 -0.5216 0.7535 -0.2066 +73443TIP3 OH231935 7.712 9.473 11.958 -0.0936 0.0265 -0.2967 +73443TIP3 H131936 7.790 9.454 12.010 0.6739 -0.0508 -1.4536 +73443TIP3 H231937 7.644 9.490 12.023 0.0616 -3.0330 0.8460 +73444TIP3 OH231938 9.471 3.960 11.819 -0.3494 -0.4541 -0.3160 +73444TIP3 H131939 9.426 3.932 11.898 1.6726 -2.3361 0.2771 +73444TIP3 H231940 9.564 3.964 11.844 0.0525 1.8976 -1.8232 +73445TIP3 OH231941 7.152 1.138 9.410 0.3334 -0.4631 -0.0772 +73445TIP3 H131942 7.075 1.190 9.386 0.7866 -0.0061 -0.5831 +73445TIP3 H231943 7.165 1.079 9.336 1.1105 0.2184 -0.4985 +73446TIP3 OH231944 1.615 5.869 7.840 0.3116 0.4045 -0.1312 +73446TIP3 H131945 1.657 5.784 7.830 -2.9188 -1.5920 1.3592 +73446TIP3 H231946 1.549 5.872 7.771 -1.1378 0.6031 1.1971 +73447TIP3 OH231947 3.295 0.523 9.420 0.3544 -0.8246 -0.2882 +73447TIP3 H131948 3.265 0.465 9.489 -0.3944 -0.4216 -0.2578 +73447TIP3 H231949 3.242 0.603 9.431 1.8994 0.1778 0.1551 +73448TIP3 OH231950 8.682 4.110 14.965 0.3390 0.3640 0.1137 +73448TIP3 H131951 8.642 4.096 15.050 1.2156 -1.6248 0.2409 +73448TIP3 H231952 8.608 4.120 14.905 -0.3498 -1.0339 0.6865 +73449TIP3 OH231953 1.251 9.938 10.657 -0.6142 0.0996 0.2599 +73449TIP3 H131954 1.224 9.849 10.683 -2.8422 0.9807 1.2111 +73449TIP3 H231955 1.191 9.995 10.703 1.4429 2.2071 0.5140 +73450TIP3 OH231956 0.698 9.455 13.503 0.3728 -0.0667 0.2128 +73450TIP3 H131957 0.726 9.426 13.416 -0.1121 2.4891 -0.8902 +73450TIP3 H231958 0.732 9.544 13.511 2.7896 -1.0807 3.8428 +73451TIP3 OH231959 4.733 9.962 12.015 0.1900 -0.6542 -0.2187 +73451TIP3 H131960 4.738 9.866 12.016 -2.5887 -0.9302 -2.0471 +73451TIP3 H231961 4.642 9.982 12.037 0.6825 1.5963 0.0173 +73452TIP3 OH231962 11.048 1.179 11.695 0.0654 -0.8074 0.1119 +73452TIP3 H131963 11.053 1.271 11.671 -0.9497 -0.3449 1.5318 +73452TIP3 H231964 11.133 1.143 11.670 0.6544 0.6273 -0.0455 +73453TIP3 OH231965 10.175 11.058 12.281 -0.2282 0.1897 -0.0200 +73453TIP3 H131966 10.120 11.103 12.345 -2.6255 -3.0614 0.4696 +73453TIP3 H231967 10.235 11.006 12.334 0.5425 0.5660 -0.5104 +73454TIP3 OH231968 1.634 0.951 12.857 0.0956 0.6938 0.2562 +73454TIP3 H131969 1.666 0.875 12.808 -2.1571 -0.5318 0.5208 +73454TIP3 H231970 1.577 0.997 12.795 -0.5206 0.7410 0.8515 +73455TIP3 OH231971 11.386 2.753 12.879 -0.4380 0.3856 0.5797 +73455TIP3 H131972 11.312 2.778 12.823 -1.6918 -0.2796 1.8732 +73455TIP3 H231973 11.408 2.834 12.926 1.8899 1.4781 -2.1397 +73456TIP3 OH231974 9.089 0.142 8.557 -0.4575 -0.3567 0.7519 +73456TIP3 H131975 9.147 0.086 8.506 1.0015 2.0964 -0.4773 +73456TIP3 H231976 9.003 0.131 8.517 0.0764 -0.6919 -0.3451 +73457TIP3 OH231977 5.430 7.022 10.779 -0.4586 0.3070 0.2280 +73457TIP3 H131978 5.463 7.048 10.866 -0.5810 0.2533 0.2902 +73457TIP3 H231979 5.431 6.926 10.781 1.1470 0.2784 -0.4371 +73458TIP3 OH231980 2.986 4.335 11.712 -0.4468 0.4471 -0.1260 +73458TIP3 H131981 3.016 4.249 11.682 0.0428 0.5998 -0.0852 +73458TIP3 H231982 2.891 4.328 11.714 -0.3709 -0.7516 1.8640 +73459TIP3 OH231983 0.524 3.931 10.911 -0.3918 0.4052 -0.1848 +73459TIP3 H131984 0.498 3.986 10.838 2.4768 1.9834 -0.2004 +73459TIP3 H231985 0.587 3.869 10.874 -0.6621 -0.3315 0.5423 +73460TIP3 OH231986 3.335 5.834 8.908 0.0500 -0.0658 -0.0157 +73460TIP3 H131987 3.386 5.908 8.940 -0.2760 -0.2022 0.8610 +73460TIP3 H231988 3.264 5.874 8.858 -0.2826 0.2381 0.6853 +73461TIP3 OH231989 1.501 8.497 16.003 0.2841 0.1321 0.0128 +73461TIP3 H131990 1.533 8.485 15.913 -0.1781 1.9683 -0.4332 +73461TIP3 H231991 1.460 8.413 16.024 -0.0025 -0.2022 -1.6712 +73462TIP3 OH231992 5.894 1.207 12.702 0.1851 -0.1698 -0.2457 +73462TIP3 H131993 5.914 1.171 12.789 -2.7067 -0.5134 0.3975 +73462TIP3 H231994 5.865 1.131 12.651 0.4802 0.2547 -1.0606 +73463TIP3 OH231995 3.793 9.965 12.105 0.2974 -0.0980 0.2220 +73463TIP3 H131996 3.724 9.915 12.149 0.2817 1.4220 2.0552 +73463TIP3 H231997 3.751 10.048 12.082 0.2403 -0.9077 -2.9982 +73464TIP3 OH231998 8.815 2.674 8.741 0.4957 -0.2845 -0.0513 +73464TIP3 H131999 8.899 2.713 8.713 -0.1794 1.3394 0.0479 +73464TIP3 H232000 8.758 2.684 8.664 -0.0478 0.0227 0.3899 +73465TIP3 OH232001 11.018 3.678 8.721 -0.1709 0.1755 -0.2215 +73465TIP3 H132002 11.072 3.753 8.747 -1.3431 1.5209 -1.4679 +73465TIP3 H232003 10.994 3.636 8.803 -1.7313 2.8181 0.7915 +73466TIP3 OH232004 0.561 2.460 10.041 0.1608 -0.1038 -0.7454 +73466TIP3 H132005 0.597 2.472 10.129 1.9153 -1.4911 -1.2172 +73466TIP3 H232006 0.493 2.393 10.052 -0.5314 0.6489 -0.2742 +73467TIP3 OH232007 0.144 7.873 13.524 0.0937 0.4773 0.3419 +73467TIP3 H132008 0.057 7.908 13.541 0.6240 2.6753 -1.0458 +73467TIP3 H232009 0.135 7.778 13.532 -2.8508 0.4966 -1.5426 +73468TIP3 OH232010 5.927 4.813 11.234 0.0575 -0.0266 0.7184 +73468TIP3 H132011 5.951 4.855 11.317 0.0554 0.2771 0.5677 +73468TIP3 H232012 5.888 4.730 11.260 -0.7928 0.4662 1.0766 +73469TIP3 OH232013 4.011 10.106 12.475 0.0095 0.3101 -0.7240 +73469TIP3 H132014 4.023 10.186 12.526 0.1521 -0.5605 0.6430 +73469TIP3 H232015 4.092 10.098 12.423 -0.5538 1.7234 -1.8786 +73470TIP3 OH232016 10.411 0.821 8.817 -0.0368 -0.6679 -0.4817 +73470TIP3 H132017 10.475 0.849 8.881 0.8518 0.2371 -1.7286 +73470TIP3 H232018 10.341 0.886 8.822 -1.3354 -2.1025 1.4612 +73471TIP3 OH232019 1.974 6.305 13.269 0.6677 0.3904 -0.1011 +73471TIP3 H132020 2.047 6.309 13.331 -0.7981 -2.4797 1.9884 +73471TIP3 H232021 1.988 6.224 13.221 -0.5674 0.3861 -0.4806 +73472TIP3 OH232022 1.659 2.501 10.095 -0.5244 -0.0245 0.0241 +73472TIP3 H132023 1.710 2.564 10.145 -1.3506 0.9635 -0.3256 +73472TIP3 H232024 1.709 2.420 10.099 2.1537 1.3661 -1.9787 +73473TIP3 OH232025 9.866 11.223 8.025 0.6312 -0.5179 0.3222 +73473TIP3 H132026 9.807 11.182 8.088 -1.5684 0.1197 -1.2088 +73473TIP3 H232027 9.865 11.316 8.047 0.7860 -0.4537 0.0670 +73474TIP3 OH232028 9.047 9.173 8.001 0.0651 -0.2785 0.4429 +73474TIP3 H132029 9.079 9.261 8.024 0.2250 -0.4347 0.8208 +73474TIP3 H232030 8.969 9.189 7.948 0.0689 0.0921 0.5450 +73475TIP3 OH232031 6.677 10.179 8.756 -0.6043 0.5834 -0.5182 +73475TIP3 H132032 6.741 10.131 8.703 -0.5601 0.6619 -0.5365 +73475TIP3 H232033 6.686 10.270 8.727 1.0596 1.0413 1.2161 +73476TIP3 OH232034 5.571 5.518 12.531 0.0013 0.0499 0.4973 +73476TIP3 H132035 5.587 5.613 12.534 0.5380 -0.0592 1.0528 +73476TIP3 H232036 5.658 5.479 12.521 -0.2400 -0.3804 -0.0034 +73477TIP3 OH232037 1.511 3.199 10.400 -0.4325 0.3822 -0.1658 +73477TIP3 H132038 1.451 3.258 10.445 1.5011 1.7609 0.7365 +73477TIP3 H232039 1.520 3.237 10.313 0.5556 1.2654 0.3077 +73478TIP3 OH232040 0.197 9.965 12.137 0.2474 0.1838 0.0830 +73478TIP3 H132041 0.211 9.998 12.048 0.6180 -0.1713 -0.0005 +73478TIP3 H232042 0.191 9.870 12.125 2.2425 -0.0636 0.6320 +73479TIP3 OH232043 8.742 5.599 10.376 -0.5952 0.1418 0.3333 +73479TIP3 H132044 8.759 5.568 10.465 1.6781 -0.4373 -0.2397 +73479TIP3 H232045 8.823 5.642 10.349 -1.2824 0.4390 -1.4126 +73480TIP3 OH232046 6.877 2.062 10.373 -0.4633 -0.0989 0.8843 +73480TIP3 H132047 6.956 2.029 10.330 -0.7533 -1.8825 1.6724 +73480TIP3 H232048 6.874 2.155 10.349 0.5882 -0.5312 -1.0853 +73481TIP3 OH232049 0.436 2.893 9.239 0.4557 0.2398 -0.8991 +73481TIP3 H132050 0.380 2.957 9.281 0.1268 0.5156 -1.7347 +73481TIP3 H232051 0.489 2.857 9.310 -2.4238 -1.8174 0.4157 +73482TIP3 OH232052 11.097 11.648 9.125 0.3327 -0.0905 -0.0042 +73482TIP3 H132053 11.006 11.625 9.140 0.7838 -2.1319 0.0394 +73482TIP3 H232054 11.147 11.581 9.173 1.8112 -0.8556 -2.3941 +73483TIP3 OH232055 10.843 2.181 13.641 0.0700 0.0253 0.4835 +73483TIP3 H132056 10.778 2.124 13.682 -0.7978 0.3596 -0.3881 +73483TIP3 H232057 10.909 2.196 13.709 -1.8832 1.5008 2.1622 +73484TIP3 OH232058 1.781 9.593 14.781 0.1614 -0.0802 -0.4884 +73484TIP3 H132059 1.792 9.686 14.762 1.2619 -0.5343 -2.3265 +73484TIP3 H232060 1.844 9.549 14.724 -0.6223 -1.9895 0.0308 +73485TIP3 OH232061 2.539 3.472 12.149 0.1144 0.1174 -0.1925 +73485TIP3 H132062 2.450 3.500 12.129 0.3082 0.9013 -0.0310 +73485TIP3 H232063 2.573 3.436 12.068 -0.3741 -0.2483 -0.2354 +73486TIP3 OH232064 7.425 6.243 11.306 -0.1756 0.3638 0.5754 +73486TIP3 H132065 7.431 6.217 11.398 -0.0179 0.8287 0.6965 +73486TIP3 H232066 7.412 6.160 11.259 0.5005 0.0377 0.9444 +73487TIP3 OH232067 4.985 7.509 11.314 -0.4252 -0.0578 -0.2454 +73487TIP3 H132068 4.931 7.581 11.348 -0.0297 0.4463 -0.6692 +73487TIP3 H232069 4.981 7.442 11.382 2.2805 1.8456 2.0363 +73488TIP3 OH232070 5.408 2.145 12.011 -0.0013 1.0421 0.1150 +73488TIP3 H132071 5.317 2.145 12.042 0.1715 -1.1641 0.8275 +73488TIP3 H232072 5.444 2.227 12.042 -0.6753 0.2632 3.3323 +73489TIP3 OH232073 6.233 5.795 14.538 -0.2198 0.1694 -0.2148 +73489TIP3 H132074 6.149 5.798 14.583 -0.3420 0.0196 -0.4315 +73489TIP3 H232075 6.275 5.715 14.570 -0.4321 -0.0931 -0.5867 +73490TIP3 OH232076 0.669 5.760 13.597 -0.2862 0.5975 0.5715 +73490TIP3 H132077 0.593 5.705 13.576 0.4098 -0.8529 1.7166 +73490TIP3 H232078 0.742 5.717 13.552 0.3596 0.2364 1.9110 +73491TIP3 OH232079 3.815 9.159 11.494 0.1529 0.2992 -0.3731 +73491TIP3 H132080 3.753 9.086 11.496 -0.5468 0.7913 -2.3088 +73491TIP3 H232081 3.901 9.117 11.498 -0.2461 -0.5105 0.1724 +73492TIP3 OH232082 8.654 10.576 14.104 -0.1449 0.4564 -0.1833 +73492TIP3 H132083 8.595 10.633 14.153 -1.4590 -0.1898 -0.9262 +73492TIP3 H232084 8.596 10.530 14.043 1.0659 -0.6645 -0.5274 +73493TIP3 OH232085 1.619 8.448 13.886 -0.3582 0.3150 0.3329 +73493TIP3 H132086 1.631 8.542 13.872 0.8590 0.0338 -0.7254 +73493TIP3 H232087 1.697 8.421 13.934 -0.4868 -0.2370 0.2373 +73494TIP3 OH232088 5.060 3.320 15.998 -0.3135 0.0755 -0.3023 +73494TIP3 H132089 5.025 3.335 15.911 0.2262 2.1280 -0.2019 +73494TIP3 H232090 4.991 3.270 16.043 -1.7630 1.3115 -1.0691 +73495TIP3 OH232091 7.513 7.970 12.832 -0.3149 -0.2179 -0.1394 +73495TIP3 H132092 7.513 7.985 12.927 0.2952 0.8682 -0.2921 +73495TIP3 H232093 7.431 8.008 12.802 0.2157 0.8924 -0.2356 +73496TIP3 OH232094 6.112 2.657 15.206 0.5384 1.3004 0.1137 +73496TIP3 H132095 6.144 2.746 15.195 -0.2496 1.7340 1.1415 +73496TIP3 H232096 6.191 2.603 15.205 0.9284 1.8412 -1.8067 +73497TIP3 OH232097 4.819 3.062 14.937 1.5729 -0.1977 0.2044 +73497TIP3 H132098 4.873 3.121 14.990 1.1070 -0.9149 1.5311 +73497TIP3 H232099 4.730 3.096 14.947 1.2564 -1.2490 1.2122 +73498TIP3 OH232100 5.618 4.148 7.838 0.5813 -0.4185 -0.1704 +73498TIP3 H132101 5.533 4.123 7.801 0.2963 0.4556 -0.1157 +73498TIP3 H232102 5.678 4.147 7.763 0.0465 1.1696 -0.6695 +73499TIP3 OH232103 3.336 8.125 14.680 -0.3860 -0.1038 -0.5768 +73499TIP3 H132104 3.425 8.158 14.670 -0.7083 0.2864 -2.9539 +73499TIP3 H232105 3.281 8.202 14.665 -1.1561 -0.2494 1.2994 +73500TIP3 OH232106 7.581 1.403 17.173 0.4194 0.0835 -0.3478 +73500TIP3 H132107 7.517 1.471 17.149 0.7709 0.2323 -0.9008 +73500TIP3 H232108 7.534 1.345 17.232 0.5452 1.6172 1.3301 +73501TIP3 OH232109 5.939 2.069 12.753 0.1410 0.0294 0.4542 +73501TIP3 H132110 5.884 1.993 12.772 1.3269 -1.5644 -1.9516 +73501TIP3 H232111 5.898 2.110 12.676 0.8694 0.3797 0.2454 +73502TIP3 OH232112 11.260 10.882 13.242 -0.1821 -0.3718 -0.1641 +73502TIP3 H132113 11.347 10.850 13.266 -0.2896 0.2173 1.0660 +73502TIP3 H232114 11.267 10.901 13.148 1.3719 0.7675 0.1462 +73503TIP3 OH232115 9.070 0.434 13.754 -0.1917 0.0418 -0.4718 +73503TIP3 H132116 9.057 0.478 13.838 0.2384 1.3073 -1.0453 +73503TIP3 H232117 9.059 0.503 13.689 0.0682 -0.8015 -1.4312 +73504TIP3 OH232118 6.487 6.052 10.941 0.5821 -0.4776 -0.0994 +73504TIP3 H132119 6.392 6.044 10.929 0.5786 -0.9011 0.1641 +73504TIP3 H232120 6.500 6.038 11.035 0.8846 -0.1887 -0.0953 +73505TIP3 OH232121 5.552 1.583 13.260 0.3444 0.5182 -0.5507 +73505TIP3 H132122 5.561 1.548 13.349 1.0224 1.4393 -0.2400 +73505TIP3 H232123 5.640 1.614 13.238 0.2050 0.1866 -1.5957 +73506TIP3 OH232124 10.477 8.890 15.357 0.6077 0.2604 -0.2108 +73506TIP3 H132125 10.448 8.975 15.391 0.6721 -0.5467 2.0202 +73506TIP3 H232126 10.460 8.829 15.429 -0.6599 -1.8826 -2.2033 +73507TIP3 OH232127 7.755 3.729 15.368 0.2596 -0.1667 0.0634 +73507TIP3 H132128 7.839 3.771 15.350 -0.2192 1.0285 0.4984 +73507TIP3 H232129 7.740 3.744 15.461 0.4036 -1.9880 0.4191 +73508TIP3 OH232130 10.072 0.222 9.913 0.2875 -0.0491 0.3141 +73508TIP3 H132131 10.047 0.258 9.828 -1.5708 -1.4205 0.2059 +73508TIP3 H232132 9.991 0.224 9.964 1.5619 1.6017 2.4396 +73509TIP3 OH232133 6.883 10.523 14.217 0.3846 -0.5286 0.2390 +73509TIP3 H132134 6.929 10.604 14.196 -0.6284 0.1250 0.5061 +73509TIP3 H232135 6.903 10.464 14.144 -1.2522 0.9492 -1.4942 +73510TIP3 OH232136 9.999 2.858 9.957 -0.5093 -0.2477 -0.5499 +73510TIP3 H132137 10.021 2.779 9.906 0.3130 -1.0506 0.9827 +73510TIP3 H232138 9.939 2.827 10.024 0.1805 0.3120 0.3498 +73511TIP3 OH232139 1.381 8.467 7.945 0.4802 -0.1337 0.0406 +73511TIP3 H132140 1.470 8.459 7.911 0.5493 -0.9871 0.3925 +73511TIP3 H232141 1.325 8.437 7.873 0.4894 0.2255 -0.1152 +73512TIP3 OH232142 0.317 8.318 13.422 0.4195 0.3634 -0.6626 +73512TIP3 H132143 0.241 8.315 13.480 -0.5195 0.8012 -1.8118 +73512TIP3 H232144 0.389 8.348 13.477 -0.2063 -0.1667 0.4793 +73513TIP3 OH232145 3.618 6.230 10.898 -0.3914 -0.4964 0.2106 +73513TIP3 H132146 3.540 6.195 10.853 -1.4230 0.8102 0.9236 +73513TIP3 H232147 3.626 6.176 10.976 -0.8043 -0.4119 0.3151 +73514TIP3 OH232148 6.380 0.318 11.521 -0.3668 0.2098 -0.5561 +73514TIP3 H132149 6.442 0.379 11.480 -0.7691 -0.0326 -1.5662 +73514TIP3 H232150 6.412 0.308 11.610 0.5072 0.8197 -0.7823 +73515TIP3 OH232151 9.729 0.184 8.967 -0.1108 0.0527 0.1492 +73515TIP3 H132152 9.815 0.220 8.991 0.9310 -0.7488 -2.0891 +73515TIP3 H232153 9.689 0.253 8.915 -0.5282 0.1442 0.5889 +73516TIP3 OH232154 0.173 4.307 9.319 -0.0839 -0.2495 -0.0517 +73516TIP3 H132155 0.148 4.229 9.368 -0.5075 0.0673 0.2431 +73516TIP3 H232156 0.175 4.377 9.385 1.1722 -0.1813 -0.1441 +73517TIP3 OH232157 0.680 8.928 11.402 0.6785 -0.2063 0.2102 +73517TIP3 H132158 0.615 8.950 11.336 1.9769 -1.1619 -1.4655 +73517TIP3 H232159 0.645 8.849 11.445 -0.6570 0.9959 1.4546 +73518TIP3 OH232160 6.713 1.510 13.474 0.6779 -0.0724 0.0667 +73518TIP3 H132161 6.624 1.498 13.506 -0.4136 1.8625 -1.9471 +73518TIP3 H232162 6.706 1.500 13.379 2.9813 -1.6259 -0.0152 +73519TIP3 OH232163 11.401 4.525 11.950 0.0870 0.7238 0.5639 +73519TIP3 H132164 11.451 4.515 12.031 0.1991 -0.9182 0.3241 +73519TIP3 H232165 11.456 4.486 11.882 -0.8236 0.3291 0.0284 +73520TIP3 OH232166 3.394 11.477 13.414 0.3289 0.1376 -0.1196 +73520TIP3 H132167 3.363 11.469 13.504 0.7734 -0.2629 -0.0002 +73520TIP3 H232168 3.394 11.388 13.380 2.5437 -0.0640 0.2878 +73521TIP3 OH232169 11.520 4.030 8.230 0.4270 -0.7701 0.0700 +73521TIP3 H132170 11.548 4.111 8.274 1.0632 -1.2120 0.4877 +73521TIP3 H232171 11.601 3.983 8.213 0.2462 -0.4723 -1.9033 +73522TIP3 OH232172 3.192 0.386 10.397 -0.3233 -0.3953 -0.3825 +73522TIP3 H132173 3.240 0.307 10.372 0.3987 0.3048 -1.3152 +73522TIP3 H232174 3.158 0.420 10.314 2.3037 2.1115 -0.5863 +73523TIP3 OH232175 6.768 3.366 8.338 -0.2167 0.6811 -0.2858 +73523TIP3 H132176 6.800 3.301 8.401 -0.1301 0.1103 -0.9124 +73523TIP3 H232177 6.848 3.406 8.303 -0.1895 -0.1541 -1.2297 +73524TIP3 OH232178 0.443 10.409 11.135 -0.3786 0.2821 -0.1413 +73524TIP3 H132179 0.454 10.499 11.166 0.2093 0.1457 0.0565 +73524TIP3 H232180 0.352 10.387 11.157 -0.4517 0.7424 0.0250 +73525TIP3 OH232181 1.187 6.929 11.115 0.1828 -0.5441 0.5279 +73525TIP3 H132182 1.181 6.908 11.022 -0.8558 -1.4938 0.7804 +73525TIP3 H232183 1.262 6.988 11.122 -0.4194 0.4692 -1.0678 +73526TIP3 OH232184 6.508 2.875 14.342 -0.8970 -0.3064 0.4134 +73526TIP3 H132185 6.544 2.960 14.369 -1.0831 0.2442 -0.9893 +73526TIP3 H232186 6.468 2.891 14.257 0.5182 -2.1461 -0.6902 +73527TIP3 OH232187 6.169 1.485 12.498 0.2167 0.4633 0.3996 +73527TIP3 H132188 6.079 1.451 12.507 0.4009 -0.9670 -2.1942 +73527TIP3 H232189 6.161 1.579 12.514 -1.9664 0.5391 -0.7973 +73528TIP3 OH232190 0.418 10.878 12.038 0.2289 0.0009 -0.0484 +73528TIP3 H132191 0.344 10.940 12.031 1.2828 1.4084 0.7380 +73528TIP3 H232192 0.467 10.891 11.957 1.3473 1.4647 0.8070 +73529TIP3 OH232193 2.175 0.451 11.366 0.0897 0.2507 0.0122 +73529TIP3 H132194 2.151 0.473 11.456 -0.8006 0.8400 -0.3496 +73529TIP3 H232195 2.191 0.357 11.367 -1.6928 -0.0799 0.4208 +73530TIP3 OH232196 11.625 5.448 7.445 0.2153 0.0295 0.0999 +73530TIP3 H132197 11.660 5.385 7.382 -0.3611 0.4525 -0.6700 +73530TIP3 H232198 11.534 5.460 7.418 0.6065 2.0671 -0.5455 +73531TIP3 OH232199 9.682 6.388 8.662 0.3977 -0.7711 0.2324 +73531TIP3 H132200 9.663 6.304 8.703 -0.3230 -1.0698 -0.6811 +73531TIP3 H232201 9.774 6.406 8.685 0.7763 -2.1464 -0.1311 +73532TIP3 OH232202 7.674 11.435 17.861 0.1703 -0.5666 -0.4314 +73532TIP3 H132203 7.719 11.425 17.945 -1.3581 -1.0755 0.3546 +73532TIP3 H232204 7.614 11.361 17.857 -2.0383 1.1160 -0.4998 +73533TIP3 OH232205 4.163 8.926 7.456 0.1050 -0.2661 -0.3394 +73533TIP3 H132206 4.253 8.921 7.423 -0.1890 -1.0973 -1.0503 +73533TIP3 H232207 4.111 8.953 7.379 -0.1533 1.0353 0.2614 +73534TIP3 OH232208 4.434 1.494 12.061 -0.0297 0.1149 0.5393 +73534TIP3 H132209 4.493 1.419 12.057 -1.3933 -0.9529 -0.3817 +73534TIP3 H232210 4.447 1.530 12.149 1.9255 -0.0980 0.3769 +73535TIP3 OH232211 7.403 8.228 11.910 0.0911 -0.1009 0.1966 +73535TIP3 H132212 7.407 8.292 11.981 0.9025 -1.8585 1.7985 +73535TIP3 H232213 7.351 8.156 11.945 -1.9293 0.1428 -2.0358 +73536TIP3 OH232214 4.915 2.155 11.171 0.0229 -0.5518 -0.1632 +73536TIP3 H132215 4.868 2.156 11.088 -0.1367 -1.4048 -0.0963 +73536TIP3 H232216 4.878 2.228 11.221 1.4134 1.1789 -1.5076 +73537TIP3 OH232217 9.403 4.657 9.220 0.5812 -0.6515 0.3591 +73537TIP3 H132218 9.467 4.617 9.281 1.1506 2.0601 1.7070 +73537TIP3 H232219 9.318 4.639 9.260 0.8086 -0.6852 0.8426 +73538TIP3 OH232220 4.874 3.580 10.694 -0.0658 -0.2040 0.2079 +73538TIP3 H132221 4.892 3.537 10.778 1.6862 1.7209 0.9183 +73538TIP3 H232222 4.837 3.665 10.718 2.4688 1.2938 -0.7811 +73539TIP3 OH232223 11.346 5.748 13.636 0.3511 0.0726 -0.1614 +73539TIP3 H132224 11.385 5.781 13.555 0.0300 0.2976 -0.2255 +73539TIP3 H232225 11.267 5.703 13.608 1.3448 -1.7501 -0.1957 +73540TIP3 OH232226 9.443 4.174 15.209 -0.2019 -0.5426 -0.5841 +73540TIP3 H132227 9.504 4.226 15.261 1.8599 -1.5426 -1.8581 +73540TIP3 H232228 9.374 4.236 15.183 0.1879 0.6031 0.9804 +73541TIP3 OH232229 10.157 1.179 13.945 0.0171 -0.3527 0.3597 +73541TIP3 H132230 10.137 1.272 13.931 0.7366 -0.2558 -0.0859 +73541TIP3 H232231 10.118 1.159 14.029 0.8600 0.6677 1.0262 +73542TIP3 OH232232 1.143 10.860 13.420 -0.2653 0.0568 0.0561 +73542TIP3 H132233 1.229 10.886 13.390 -0.6559 0.9067 -0.3604 +73542TIP3 H232234 1.151 10.766 13.438 0.2241 -0.3189 -1.8808 +73543TIP3 OH232235 3.046 9.111 9.506 -0.2711 0.4770 0.0005 +73543TIP3 H132236 3.053 9.044 9.438 2.1942 -1.9758 2.3340 +73543TIP3 H232237 3.120 9.170 9.490 -0.8074 1.0196 -0.4937 +73544TIP3 OH232238 5.052 11.023 14.291 0.1290 -0.6245 0.0903 +73544TIP3 H132239 4.989 10.979 14.348 1.1667 0.2598 2.0306 +73544TIP3 H232240 5.118 11.058 14.351 -0.0246 2.5854 -1.3978 +73545TIP3 OH232241 5.774 6.460 9.090 0.6017 0.3106 -0.0958 +73545TIP3 H132242 5.831 6.457 9.167 0.6594 -0.0219 -0.1491 +73545TIP3 H232243 5.702 6.518 9.115 -1.2888 -2.4955 1.5190 +73546TIP3 OH232244 0.543 3.167 11.079 0.1917 -0.1784 0.3594 +73546TIP3 H132245 0.618 3.138 11.028 0.6700 0.9462 0.4087 +73546TIP3 H232246 0.500 3.232 11.024 -0.1053 0.0037 0.8010 +73547TIP3 OH232247 5.695 1.736 12.936 0.3088 -0.9875 0.0923 +73547TIP3 H132248 5.681 1.828 12.912 -2.6522 -1.5113 -0.4695 +73547TIP3 H232249 5.723 1.740 13.028 1.2411 0.4814 -0.2176 +73548TIP3 OH232250 5.097 8.374 14.977 0.0503 -0.5692 -0.1149 +73548TIP3 H132251 5.077 8.401 15.067 1.5736 -0.5686 0.2524 +73548TIP3 H232252 5.012 8.365 14.935 -0.8409 -2.3824 1.8596 +73549TIP3 OH232253 3.749 2.920 10.019 -0.2230 -0.5289 0.1111 +73549TIP3 H132254 3.727 3.012 10.037 0.6243 -0.2715 -0.1307 +73549TIP3 H232255 3.745 2.913 9.923 1.0803 -0.3647 0.0178 +73550TIP3 OH232256 10.947 1.299 15.928 0.4687 -0.1710 -0.4969 +73550TIP3 H132257 10.905 1.294 15.842 0.7611 0.0061 -0.6499 +73550TIP3 H232258 11.015 1.232 15.926 -0.6704 -1.4022 0.2385 +73551TIP3 OH232259 0.699 6.449 9.763 -0.2864 0.2341 -0.2500 +73551TIP3 H132260 0.612 6.411 9.751 -0.6010 1.5185 -2.8914 +73551TIP3 H232261 0.756 6.374 9.779 -1.4992 -0.9049 -1.0642 +73552TIP3 OH232262 8.668 1.054 14.063 0.0735 -0.3147 -0.7823 +73552TIP3 H132263 8.610 0.982 14.089 -0.9327 0.3319 -1.1892 +73552TIP3 H232264 8.629 1.132 14.102 -0.0626 0.3150 -2.1200 +73553TIP3 OH232265 1.948 9.808 14.116 -1.1621 0.6692 0.4117 +73553TIP3 H132266 1.906 9.854 14.044 -1.1928 0.3982 0.2581 +73553TIP3 H232267 1.932 9.864 14.192 -0.0720 1.5958 -0.0006 +73554TIP3 OH232268 11.085 5.130 12.151 -0.1348 -0.1435 1.0055 +73554TIP3 H132269 11.049 5.153 12.066 -0.5108 -1.9377 0.6403 +73554TIP3 H232270 11.087 5.034 12.151 2.3839 -0.1636 1.9575 +73555TIP3 OH232271 10.863 10.974 13.842 -0.0324 0.0986 0.1306 +73555TIP3 H132272 10.912 11.017 13.772 0.2307 -2.0335 -1.0759 +73555TIP3 H232273 10.868 10.881 13.821 0.9616 -0.7790 3.5612 +73556TIP3 OH232274 7.305 11.490 11.129 -0.2116 -0.3021 0.6965 +73556TIP3 H132275 7.249 11.521 11.200 -2.1277 -0.9564 -0.4580 +73556TIP3 H232276 7.386 11.463 11.172 -0.2749 1.8238 2.2762 +73557TIP3 OH232277 6.895 0.371 16.423 0.2094 -0.1236 -0.7392 +73557TIP3 H132278 6.848 0.412 16.350 0.1734 -0.3949 -0.8682 +73557TIP3 H232279 6.879 0.431 16.497 0.6272 0.3900 -1.0563 +73558TIP3 OH232280 8.552 4.785 9.215 -0.1331 -0.2336 -0.6016 +73558TIP3 H132281 8.527 4.694 9.195 0.9929 -0.4266 -1.2722 +73558TIP3 H232282 8.474 4.824 9.254 -0.8811 -1.2746 -1.0088 +73559TIP3 OH232283 7.853 7.030 12.281 0.4903 0.2679 -0.5210 +73559TIP3 H132284 7.861 7.080 12.362 -1.3571 0.3824 -0.3743 +73559TIP3 H232285 7.885 7.090 12.213 2.3879 0.0473 0.1044 +73560TIP3 OH232286 10.022 2.944 14.921 0.1858 0.0955 -0.0715 +73560TIP3 H132287 10.112 2.977 14.925 -0.0863 0.9611 -0.7349 +73560TIP3 H232288 10.031 2.854 14.892 0.9443 -0.4457 1.6977 +73561TIP3 OH232289 7.847 5.456 9.566 0.6611 0.1858 0.6940 +73561TIP3 H132290 7.766 5.429 9.523 0.6768 1.7804 -0.4459 +73561TIP3 H232291 7.835 5.550 9.582 2.2882 0.4661 0.4509 +73562TIP3 OH232292 1.082 2.776 13.030 0.0816 0.2169 0.0075 +73562TIP3 H132293 1.046 2.781 13.118 0.4554 0.0153 0.1723 +73562TIP3 H232294 1.023 2.830 12.977 -0.3383 0.0631 0.3136 +73563TIP3 OH232295 9.099 11.631 16.043 0.0471 0.0580 -0.0590 +73563TIP3 H132296 9.175 11.620 15.986 0.2684 1.1696 0.0043 +73563TIP3 H232297 9.025 11.603 15.990 0.4404 -0.6323 -0.2629 +73564TIP3 OH232298 5.275 8.295 12.927 -0.4198 0.1775 -0.6490 +73564TIP3 H132299 5.216 8.344 12.984 -0.6926 0.5698 -1.2607 +73564TIP3 H232300 5.233 8.297 12.841 -0.0004 -0.3867 -0.8725 +73565TIP3 OH232301 2.795 7.928 12.739 0.1985 0.5752 -0.0011 +73565TIP3 H132302 2.720 7.988 12.738 0.3108 0.7146 -0.1351 +73565TIP3 H232303 2.865 7.977 12.782 0.0486 0.2406 0.6422 +73566TIP3 OH232304 10.732 3.120 15.676 -0.1389 -0.4558 -0.3953 +73566TIP3 H132305 10.821 3.105 15.644 -0.4160 -0.3501 -1.2355 +73566TIP3 H232306 10.689 3.035 15.667 0.4938 -1.1214 2.1263 +73567TIP3 OH232307 7.908 5.118 10.143 0.0987 -0.2615 0.2303 +73567TIP3 H132308 7.823 5.075 10.146 -0.4569 0.7675 -0.1321 +73567TIP3 H232309 7.930 5.133 10.235 0.6835 -1.9948 0.4023 +73568TIP3 OH232310 6.649 3.497 12.136 -0.2855 -0.5494 -0.2942 +73568TIP3 H132311 6.657 3.549 12.216 -2.1195 -0.1834 -0.3126 +73568TIP3 H232312 6.556 3.502 12.113 -0.0318 -1.7434 -1.7207 +73569TIP3 OH232313 2.120 10.022 13.116 0.2710 0.2345 0.0251 +73569TIP3 H132314 2.194 9.962 13.104 0.3340 0.5821 -1.4706 +73569TIP3 H232315 2.160 10.104 13.146 0.1221 -0.6046 2.8458 +73570TIP3 OH232316 6.272 1.400 9.829 0.1481 -0.0424 -0.6726 +73570TIP3 H132317 6.304 1.490 9.824 1.7916 -0.5853 -0.6199 +73570TIP3 H232318 6.339 1.349 9.783 0.3880 -1.4894 1.1469 +73571TIP3 OH232319 3.619 10.925 9.990 0.2134 -0.2982 -0.4526 +73571TIP3 H132320 3.594 10.955 10.078 -1.4177 -0.6204 -0.7674 +73571TIP3 H232321 3.668 10.844 10.005 1.3565 0.4781 0.2117 +73572TIP3 OH232322 5.318 10.415 9.916 -0.1083 -0.6387 0.0915 +73572TIP3 H132323 5.358 10.351 9.975 -1.0989 0.3587 1.9565 +73572TIP3 H232324 5.385 10.431 9.850 1.1947 -1.6039 1.1041 +73573TIP3 OH232325 7.630 10.643 11.745 0.0039 -0.0572 -0.4071 +73573TIP3 H132326 7.549 10.595 11.727 0.7869 -1.2919 -0.8192 +73573TIP3 H232327 7.607 10.735 11.732 -1.1497 -0.4320 -1.2008 +73574TIP3 OH232328 9.770 6.825 7.230 0.3550 -0.1683 0.0078 +73574TIP3 H132329 9.690 6.871 7.204 0.9695 0.1225 -1.4764 +73574TIP3 H232330 9.746 6.733 7.227 -0.1923 -0.0577 0.5762 +73575TIP3 OH232331 9.266 6.018 9.814 0.6421 -0.2979 0.5095 +73575TIP3 H132332 9.309 6.085 9.866 0.4160 0.1178 0.1660 +73575TIP3 H232333 9.241 6.063 9.733 -0.4543 -0.5242 0.7139 +73576TIP3 OH232334 3.899 6.646 12.463 -0.3875 -0.1053 -0.2166 +73576TIP3 H132335 3.879 6.684 12.377 -0.1767 2.3740 0.7510 +73576TIP3 H232336 3.977 6.592 12.448 0.5568 1.4950 -1.3242 +73577TIP3 OH232337 8.394 2.469 11.402 0.2144 -0.1177 -0.2990 +73577TIP3 H132338 8.341 2.542 11.432 1.0401 -0.1165 1.2970 +73577TIP3 H232339 8.393 2.407 11.476 0.7168 -1.0497 -1.0481 +73578TIP3 OH232340 8.550 10.982 13.769 0.6073 -0.2576 -0.2982 +73578TIP3 H132341 8.593 10.956 13.850 0.3995 -0.5860 -0.2905 +73578TIP3 H232342 8.588 11.067 13.747 -0.2563 0.4602 0.8339 +73579TIP3 OH232343 6.351 9.497 12.827 0.0604 -0.0529 0.5281 +73579TIP3 H132344 6.419 9.429 12.830 0.4245 0.2765 0.0470 +73579TIP3 H232345 6.392 9.574 12.865 0.4552 0.5468 -1.0252 +73580TIP3 OH232346 9.058 3.711 15.131 -0.1916 -0.9292 -0.1022 +73580TIP3 H132347 9.003 3.755 15.196 1.0676 1.1252 -0.3418 +73580TIP3 H232348 9.018 3.625 15.120 -1.6364 -0.5750 1.8574 +73581TIP3 OH232349 2.750 4.280 9.345 -0.3942 -0.3884 -0.7203 +73581TIP3 H132350 2.804 4.331 9.284 -1.8869 0.2982 -1.5308 +73581TIP3 H232351 2.669 4.262 9.296 -1.7643 0.3917 1.1200 +73582TIP3 OH232352 0.832 8.792 13.032 0.7988 -0.2046 -0.5045 +73582TIP3 H132353 0.741 8.772 13.010 0.0892 -0.4192 2.2069 +73582TIP3 H232354 0.871 8.706 13.048 0.8396 -0.0303 0.4037 +73583TIP3 OH232355 3.812 4.436 12.814 -0.4884 -0.5207 -0.1098 +73583TIP3 H132356 3.809 4.475 12.727 0.4152 -0.6465 -0.2030 +73583TIP3 H232357 3.812 4.511 12.874 0.1828 -0.3972 -0.2581 +73584TIP3 OH232358 8.650 10.223 12.716 0.3117 -0.3339 -0.1495 +73584TIP3 H132359 8.704 10.297 12.689 0.0873 -0.5045 -1.1038 +73584TIP3 H232360 8.562 10.245 12.685 -0.1130 -0.2020 1.1056 +73585TIP3 OH232361 4.889 10.854 8.310 -0.0175 -0.0046 -0.0053 +73585TIP3 H132362 4.857 10.872 8.222 0.7616 -1.2626 -0.5821 +73585TIP3 H232363 4.937 10.933 8.335 1.7119 -0.4456 -1.6698 +73586TIP3 OH232364 6.874 9.902 14.347 0.2971 -0.7086 0.1995 +73586TIP3 H132365 6.860 9.868 14.435 1.6269 1.1754 1.2007 +73586TIP3 H232366 6.789 9.938 14.321 -0.7585 -3.3211 -0.3334 +73587TIP3 OH232367 5.517 0.343 14.244 0.5048 -0.5668 0.2138 +73587TIP3 H132368 5.441 0.310 14.291 -0.8882 0.6146 -1.0913 +73587TIP3 H232369 5.520 0.291 14.164 -0.2695 0.7570 -0.7322 +73588TIP3 OH232370 7.592 6.310 8.988 -0.4887 0.2424 0.5575 +73588TIP3 H132371 7.677 6.308 8.943 -0.8992 -2.2529 -0.2905 +73588TIP3 H232372 7.584 6.399 9.022 2.3159 0.6486 0.3763 + 11.70020 11.70020 23.56390
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cut_trajectories_file.log Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,241 @@ +INFO - verbose mode on +INFO - Cut trajectory mode +INFO - +Function search_nbr_sub_traj +INFO - The input file is estimated_number_of_sub_trajectories.tsv +INFO - The length of complete trajectory is 11 +INFO - The number of sub-trajectories required is 3 +INFO - The elapsed time between two steps is : 10ps +INFO - The number of frames per sub-trajectory is 3 +INFO - End search_nbr_sub_traj function +INFO - +Function cut_traj +INFO - The length of the trajectory is 11 frames +INFO - The elapsed time between two steps is : 10 ps +INFO - The number of sub-trajectories required is 3 +INFO - .gro file is PIP2.1_test.gro +INFO - .xtc file is PIP2.1_test.xtc +INFO - Output directory is out/ +INFO - The name of .log file is log/cut_trajectories.log +INFO - The number of cpus used is 1 +INFO - Sub_trajectory 1 starts at 0 ps and ends at 20 ps +INFO - Sub_trajectory 2 starts at 30 ps and ends at 50 ps +INFO - Sub_trajectory 3 starts at 60 ps and ends at 80 ps +INFO - Launch gmx trjconv + + :-) GROMACS - gmx trjconv, 2020.1-Ubuntu-2020.1-1 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx trjconv, version 2020.1-Ubuntu-2020.1-1 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/aepetit/Documents/scripts/Stage-M2/wrapper/test-data +Command line: + gmx trjconv -f PIP2.1_test.xtc -s PIP2.1_test.gro -b 0 -e 20 -o out/PIP2.1_test_traj_1.xtc + +Will write xtc: Compressed trajectory (portable xdr format): xtc +Group 0 ( System) has 311580 elements +Group 1 ( Protein) has 30214 elements +Group 2 ( Protein-H) has 14908 elements +Group 3 ( C-alpha) has 2006 elements +Group 4 ( Backbone) has 6018 elements +Group 5 ( MainChain) has 8016 elements +Group 6 ( MainChain+Cb) has 9776 elements +Group 7 ( MainChain+H) has 9926 elements +Group 8 ( SideChain) has 20288 elements +Group 9 ( SideChain-H) has 6892 elements +Group 10 ( Prot-Masses) has 30214 elements +Group 11 ( non-Protein) has 281366 elements +Group 12 ( Other) has 281366 elements +Group 13 ( POPC) has 83348 elements +Group 14 ( POT) has 176 elements +Group 15 ( CLA) has 232 elements +Group 16 ( TIP3) has 197610 elements +Select a group: +Reading frame 0 time 0.000 +Precision of PIP2.1_test.xtc is 0.001 (nm) +Using output precision of 0.001 (nm) + -> frame 0 time 0.000 + +Reading frame 1 time 10.000 -> frame 1 time 10.000 + +Reading frame 2 time 20.000 -> frame 2 time 20.000 + +Last frame 2 time 20.000 + + +GROMACS reminds you: "Do You Have Sex Maniacs or Schizophrenics or Astrophysicists in Your Family?" (Gogol Bordello) + +Note that major changes are planned in future for trjconv, to improve usability and utility. +Select group for output +Selected 0: 'System' + :-) GROMACS - gmx trjconv, 2020.1-Ubuntu-2020.1-1 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx trjconv, version 2020.1-Ubuntu-2020.1-1 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/aepetit/Documents/scripts/Stage-M2/wrapper/test-data +Command line: + gmx trjconv -f PIP2.1_test.xtc -s PIP2.1_test.gro -b 30 -e 50 -o out/PIP2.1_test_traj_2.xtc + +Will write xtc: Compressed trajectory (portable xdr format): xtc +Group 0 ( System) has 311580 elements +Group 1 ( Protein) has 30214 elements +Group 2 ( Protein-H) has 14908 elements +Group 3 ( C-alpha) has 2006 elements +Group 4 ( Backbone) has 6018 elements +Group 5 ( MainChain) has 8016 elements +Group 6 ( MainChain+Cb) has 9776 elements +Group 7 ( MainChain+H) has 9926 elements +Group 8 ( SideChain) has 20288 elements +Group 9 ( SideChain-H) has 6892 elements +Group 10 ( Prot-Masses) has 30214 elements +Group 11 ( non-Protein) has 281366 elements +Group 12 ( Other) has 281366 elements +Group 13 ( POPC) has 83348 elements +Group 14 ( POT) has 176 elements +Group 15 ( CLA) has 232 elements +Group 16 ( TIP3) has 197610 elements +Select a group: +Reading frame 0 time 0.000 +Reading frame 0 time 30.000 +Precision of PIP2.1_test.xtc is 0.001 (nm) +Using output precision of 0.001 (nm) + -> frame 0 time 30.000 + +Reading frame 1 time 40.000 -> frame 1 time 40.000 + +Reading frame 2 time 50.000 -> frame 2 time 50.000 + +Last frame 2 time 50.000 + + +GROMACS reminds you: "The use of COBOL cripples the mind; its teaching should therefore be regarded as a criminal offense." (Edsger Dijkstra) + +Note that major changes are planned in future for trjconv, to improve usability and utility. +Select group for output +Selected 0: 'System' + :-) GROMACS - gmx trjconv, 2020.1-Ubuntu-2020.1-1 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx trjconv, version 2020.1-Ubuntu-2020.1-1 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/aepetit/Documents/scripts/Stage-M2/wrapper/test-data +Command line: + gmx trjconv -f PIP2.1_test.xtc -s PIP2.1_test.gro -b 60 -e 80 -o out/PIP2.1_test_traj_3.xtc + +Will write xtc: Compressed trajectory (portable xdr format): xtc +Group 0 ( System) has 311580 elements +Group 1 ( Protein) has 30214 elements +Group 2 ( Protein-H) has 14908 elements +Group 3 ( C-alpha) has 2006 elements +Group 4 ( Backbone) has 6018 elements +Group 5 ( MainChain) has 8016 elements +Group 6 ( MainChain+Cb) has 9776 elements +Group 7 ( MainChain+H) has 9926 elements +Group 8 ( SideChain) has 20288 elements +Group 9 ( SideChain-H) has 6892 elements +Group 10 ( Prot-Masses) has 30214 elements +Group 11 ( non-Protein) has 281366 elements +Group 12 ( Other) has 281366 elements +Group 13 ( POPC) has 83348 elements +Group 14 ( POT) has 176 elements +Group 15 ( CLA) has 232 elements +Group 16 ( TIP3) has 197610 elements +Select a group: +Reading frame 0 time 0.000 +Reading frame 0 time 60.000 +Precision of PIP2.1_test.xtc is 0.001 (nm) +Using output precision of 0.001 (nm) + -> frame 0 time 60.000 + +Reading frame 1 time 70.000 -> frame 1 time 70.000 + +Reading frame 2 time 80.000 -> frame 2 time 80.000 + +Last frame 2 time 80.000 + + +GROMACS reminds you: "C++ is tricky. You can do everything. You can even make every mistake." (Nicolai Josuttis, CppCon2017) + +Note that major changes are planned in future for trjconv, to improve usability and utility. +Select group for output +Selected 0: 'System' +INFO - End cut_traj function
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/cut_trajectories_no_file.log Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,239 @@ +INFO - verbose mode on +INFO - Cut trajectory mode +INFO - +Function search_nbr_steps_time_step +INFO - The input file is PIP2.1_test_check.txt +INFO - The length of the trajectory is 11 +INFO - The elapsed time between two steps is : 10 ps +INFO - End search_nbr_steps_time_step functions +INFO - +Function cut_traj +INFO - The length of the trajectory is 11 frames +INFO - The elapsed time between two steps is : 10 ps +INFO - The number of sub-trajectories required is 3 +INFO - .gro file is PIP2.1_test.gro +INFO - .xtc file is PIP2.1_test.xtc +INFO - Output directory is out/ +INFO - The name of .log file is log/cut_trajectories.log +INFO - The number of cpus used is 1 +INFO - Sub_trajectory 1 starts at 0 ps and ends at 20 ps +INFO - Sub_trajectory 2 starts at 30 ps and ends at 50 ps +INFO - Sub_trajectory 3 starts at 60 ps and ends at 80 ps +INFO - Launch gmx trjconv + + :-) GROMACS - gmx trjconv, 2020.1-Ubuntu-2020.1-1 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx trjconv, version 2020.1-Ubuntu-2020.1-1 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/aepetit/Documents/scripts/Stage-M2/wrapper/test-data +Command line: + gmx trjconv -f PIP2.1_test.xtc -s PIP2.1_test.gro -b 0 -e 20 -o out/PIP2.1_test_traj_1.xtc + +Will write xtc: Compressed trajectory (portable xdr format): xtc +Group 0 ( System) has 311580 elements +Group 1 ( Protein) has 30214 elements +Group 2 ( Protein-H) has 14908 elements +Group 3 ( C-alpha) has 2006 elements +Group 4 ( Backbone) has 6018 elements +Group 5 ( MainChain) has 8016 elements +Group 6 ( MainChain+Cb) has 9776 elements +Group 7 ( MainChain+H) has 9926 elements +Group 8 ( SideChain) has 20288 elements +Group 9 ( SideChain-H) has 6892 elements +Group 10 ( Prot-Masses) has 30214 elements +Group 11 ( non-Protein) has 281366 elements +Group 12 ( Other) has 281366 elements +Group 13 ( POPC) has 83348 elements +Group 14 ( POT) has 176 elements +Group 15 ( CLA) has 232 elements +Group 16 ( TIP3) has 197610 elements +Select a group: +Reading frame 0 time 0.000 +Precision of PIP2.1_test.xtc is 0.001 (nm) +Using output precision of 0.001 (nm) + -> frame 0 time 0.000 + +Reading frame 1 time 10.000 -> frame 1 time 10.000 + +Reading frame 2 time 20.000 -> frame 2 time 20.000 + +Last frame 2 time 20.000 + + +GROMACS reminds you: "Your Proposal is Accepted" (Men In Black) + +Note that major changes are planned in future for trjconv, to improve usability and utility. +Select group for output +Selected 0: 'System' + :-) GROMACS - gmx trjconv, 2020.1-Ubuntu-2020.1-1 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx trjconv, version 2020.1-Ubuntu-2020.1-1 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/aepetit/Documents/scripts/Stage-M2/wrapper/test-data +Command line: + gmx trjconv -f PIP2.1_test.xtc -s PIP2.1_test.gro -b 30 -e 50 -o out/PIP2.1_test_traj_2.xtc + +Will write xtc: Compressed trajectory (portable xdr format): xtc +Group 0 ( System) has 311580 elements +Group 1 ( Protein) has 30214 elements +Group 2 ( Protein-H) has 14908 elements +Group 3 ( C-alpha) has 2006 elements +Group 4 ( Backbone) has 6018 elements +Group 5 ( MainChain) has 8016 elements +Group 6 ( MainChain+Cb) has 9776 elements +Group 7 ( MainChain+H) has 9926 elements +Group 8 ( SideChain) has 20288 elements +Group 9 ( SideChain-H) has 6892 elements +Group 10 ( Prot-Masses) has 30214 elements +Group 11 ( non-Protein) has 281366 elements +Group 12 ( Other) has 281366 elements +Group 13 ( POPC) has 83348 elements +Group 14 ( POT) has 176 elements +Group 15 ( CLA) has 232 elements +Group 16 ( TIP3) has 197610 elements +Select a group: +Reading frame 0 time 0.000 +Reading frame 0 time 30.000 +Precision of PIP2.1_test.xtc is 0.001 (nm) +Using output precision of 0.001 (nm) + -> frame 0 time 30.000 + +Reading frame 1 time 40.000 -> frame 1 time 40.000 + +Reading frame 2 time 50.000 -> frame 2 time 50.000 + +Last frame 2 time 50.000 + + +GROMACS reminds you: "That Was Really Cool" (Butthead) + +Note that major changes are planned in future for trjconv, to improve usability and utility. +Select group for output +Selected 0: 'System' + :-) GROMACS - gmx trjconv, 2020.1-Ubuntu-2020.1-1 (-: + + GROMACS is written by: + Emile Apol Rossen Apostolov Paul Bauer Herman J.C. Berendsen + Par Bjelkmar Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra Alan Gray + Gerrit Groenhof Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan Dimitrios Karkoulis + Peter Kasson Jiri Kraus Carsten Kutzner Per Larsson + Justin A. Lemkul Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola Szilard Pall + Sander Pronk Roland Schulz Michael Shirts Alexey Shvetsov + Alfons Sijbers Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx trjconv, version 2020.1-Ubuntu-2020.1-1 +Executable: /usr/bin/gmx +Data prefix: /usr +Working dir: /home/aepetit/Documents/scripts/Stage-M2/wrapper/test-data +Command line: + gmx trjconv -f PIP2.1_test.xtc -s PIP2.1_test.gro -b 60 -e 80 -o out/PIP2.1_test_traj_3.xtc + +Will write xtc: Compressed trajectory (portable xdr format): xtc +Group 0 ( System) has 311580 elements +Group 1 ( Protein) has 30214 elements +Group 2 ( Protein-H) has 14908 elements +Group 3 ( C-alpha) has 2006 elements +Group 4 ( Backbone) has 6018 elements +Group 5 ( MainChain) has 8016 elements +Group 6 ( MainChain+Cb) has 9776 elements +Group 7 ( MainChain+H) has 9926 elements +Group 8 ( SideChain) has 20288 elements +Group 9 ( SideChain-H) has 6892 elements +Group 10 ( Prot-Masses) has 30214 elements +Group 11 ( non-Protein) has 281366 elements +Group 12 ( Other) has 281366 elements +Group 13 ( POPC) has 83348 elements +Group 14 ( POT) has 176 elements +Group 15 ( CLA) has 232 elements +Group 16 ( TIP3) has 197610 elements +Select a group: +Reading frame 0 time 0.000 +Reading frame 0 time 60.000 +Precision of PIP2.1_test.xtc is 0.001 (nm) +Using output precision of 0.001 (nm) + -> frame 0 time 60.000 + +Reading frame 1 time 70.000 -> frame 1 time 70.000 + +Reading frame 2 time 80.000 -> frame 2 time 80.000 + +Last frame 2 time 80.000 + + +GROMACS reminds you: "Everything He Lacks, He Makes Up In Denial" (Offspring) + +Note that major changes are planned in future for trjconv, to improve usability and utility. +Select group for output +Selected 0: 'System' +INFO - End cut_traj function
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/estimated_number_of_sub_trajectories.log Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,18 @@ +INFO - verbose mode on +INFO - Estimate number sub_trajectories mode +INFO - +Function search_nbr_steps_time_step +INFO - The input file is PIP2.1_test_check.txt +INFO - The length of the trajectory is 11 +INFO - The elapsed time between two steps is : 10 ps +INFO - End search_nbr_steps_time_step functions +INFO - +Function estimate_nbr_means +INFO - The length of the trajectory is 11 +INFO - The elapsed time between two steps is : 10 ps +INFO - The output file is ./estimated_number_of_sub_trajectories.tsv +INFO - The first frame of the trajectory is the number 0 +INFO - The first frame of the trajectory is the number 10 +INFO - The estimated number of sub-trajectories is : 3 +INFO - Save table in the file : ./estimated_number_of_sub_trajectories.tsv +INFO - End estimate_nbr_sub_trajectories function
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/estimated_number_of_sub_trajectories.tsv Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,2 @@ +Length_trajectory (frames) Number_sub_trajectories Time_steps (ps) Number_frames_per_sub_trajectory Start_trajectory (frames) End_trajectory (frames) +11 3 10 3 0 10
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/test-data/table_sort_pore_diameter_aqp.tabular Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,4 @@ +Time (ps) AQP1,P1,HLAT-RSFG,mean (Angstroms) AQP1,P2,HLAT-RSFG,mean (Angstroms) AQP1,P3,HLAT-RSFG,mean (Angstroms) AQP1,P4,HLAT-RSFG,mean (Angstroms) AQP2,P1,HLAT-RSFG,mean (Angstroms) AQP2,P2,HLAT-RSFG,mean (Angstroms) AQP2,P3,HLAT-RSFG,mean (Angstroms) AQP2,P4,HLAT-RSFG,mean (Angstroms) AQP1,P1,HLAT-RSFG,std (Angstroms) AQP1,P2,HLAT-RSFG,std (Angstroms) AQP1,P3,HLAT-RSFG,std (Angstroms) AQP1,P4,HLAT-RSFG,std (Angstroms) AQP2,P1,HLAT-RSFG,std (Angstroms) AQP2,P2,HLAT-RSFG,std (Angstroms) AQP2,P3,HLAT-RSFG,std (Angstroms) AQP2,P4,HLAT-RSFG,std (Angstroms) +0.0-20.0 13.63 12.925 13.377 13.798 13.419 13.147 13.068 13.402 0.028 0.176 0.586 0.14 0.258 0.331 0.119 0.113 +30.0-50.0 13.616 12.988 13.014 13.523 13.115 13.316 13.357 13.381 0.146 0.275 0.056 0.354 0.102 0.224 0.183 0.379 +60.0-100.0 13.563 12.911 13.158 13.416 13.148 13.083 13.498 13.451 0.252 0.253 0.372 0.081 0.551 0.324 0.222 0.165
--- /dev/null Thu Jan 01 00:00:00 1970 +0000 +++ b/visualize_pore_diameter_aqp.R Wed May 25 09:42:17 2022 +0000 @@ -0,0 +1,113 @@ +#!/usr/bin/env Rscript + +# install and/or load necessary packages +useful_packages <- c("conflicted", "getopt", "tidyverse", "ggplot2", "ggpubr") +uninstalled_packages <- setdiff(useful_packages, rownames(installed.packages())) +invisible(lapply(useful_packages, require, character.only = TRUE, warn.conflicts = TRUE, quietly = TRUE)) + +spec <- matrix(c( + "input_file", "i", 1, "character", + "aqp_distribution", "a", 2, "logical", + "protomer_distribution", "p", 2, "logical", + "all_distribution", "d", 2, "logical", + "pdf", "f", 2, "logical" +), byrow = TRUE, ncol = 4) +opt <- getopt(spec) + +if (is.null(opt$input_file)) { + print("A file containing an array must be given as input with the -f argument") + quit(status = 1) +} + +if (is.null(opt$aqp_distribution)) { + opt$aqp_distribution <- TRUE +} + +if (is.null(opt$protomer_distribution)) { + opt$protomer_distribution <- TRUE +} + +if (is.null(opt$all_distribution)) { + opt$all_distribution <- TRUE +} + +if (is.null(opt$pdf)) { + opt$pdf <- TRUE +} + +tibble_sort <- read.delim(opt$input_file) +tibble_sort <- as_tibble(tibble_sort) +colnames(tibble_sort) <- colnames(tibble_sort) %>% + as_tibble() %>% + mutate(value = str_replace_all(value, "\\.", "_"), value = gsub("_+Angstroms_", "", value), value = str_replace(value, "Time__ps_", "time"), value = str_replace(value, "_", "."), value = str_replace(value, "_", ".")) %>% + unlist() +tibble_sort$time <- as.numeric(gsub("-[0-9]+.[0-9]+", "", tibble_sort$time)) + +tibble_sort_mean <- tibble_sort[, 1:9] +tibble_sort_std <- tibble_sort[, c(1, 10:17)] +colnames(tibble_sort_mean) <- gsub("_mean", "", colnames(tibble_sort_mean)) +colnames(tibble_sort_std) <- gsub("_std", "", colnames(tibble_sort_std)) + +tibble_sort_mean_long <- tibble_sort_mean %>% + pivot_longer(cols = contains("AQP"), values_to = "distance") %>% + separate(name, into = c("aqp", "protomer", "Couple"), sep = "[.]") %>% + mutate(protomer = str_replace(protomer, "P", "Protomer ")) + +tibble_sort_std_long <- tibble_sort_std %>% + pivot_longer(cols = contains("AQP"), values_to = "distance") %>% + separate(name, into = c("aqp", "protomer", "Couple"), sep = "[.]") %>% + mutate(protomer = str_replace(protomer, "P", "Protomer ")) + +create_ggplot <- function(tibble_mean, tibble_std, group, color, wrap, title) { + tibble_mean_distance <- tibble_mean %>% + group_by_at(group) %>% + summarise(mean_distance = (mean(distance))) + tibble_std_distance <- tibble_std %>% + group_by_at(group) %>% + summarise(std_distance = (mean(distance))) + tibble_mean_std_distance <- inner_join(tibble_mean_distance, tibble_std_distance, by = group) + g_distribution <- ggplot(tibble_mean_std_distance, aes(x = time / 1000, y = mean_distance)) + + geom_line(aes(color = .data[[color]])) + + geom_ribbon(aes(ymin = mean_distance - std_distance, ymax = mean_distance + + std_distance, fill = .data[[color]]), alpha = 0.3) + + facet_wrap(wrap) + theme(legend.position = "top") + guides(color = "none", fill = "none") + + ggtitle(label = title, subtitle = "The envelope represents the standard deviation") + + ylab(label = "ArR-ArR distance (Ångströms)") + xlab(label = "Time (ns)") + return(g_distribution) +} + +list_ggplot <- list() + +if (opt$aqp_distribution == TRUE) { + group_aqp <- c("time", "aqp") + color_aqp <- "aqp" + wrap_aqp <- c("aqp") + title_aqp <- "Average distance ArR-ArR by AQP (4 protomers)" + g_aqp_distribution <- create_ggplot(tibble_sort_mean_long, tibble_sort_std_long, group_aqp, color_aqp, wrap_aqp, title_aqp) + ggsave("Distance_distribution_by_aquaporin.png", g_aqp_distribution, width = 20, height = 18, units = "cm") + list_ggplot[[1]] <- g_aqp_distribution +} + +if (opt$protomer_distribution == TRUE) { + group_protomer <- c("time", "protomer") + color_protomer <- "protomer" + wrap_protomer <- c("protomer") + title_protomer <- "Average distance ArR-ArR by by protomer (2 aquaporins)" + g_protomer_distribution <- create_ggplot(tibble_sort_mean_long, tibble_sort_std_long, group_protomer, color_protomer, wrap_protomer, title_protomer) + ggsave("Distance_distribution_by_protomer.png", g_protomer_distribution, width = 20, height = 18, units = "cm") + list_ggplot[[2]] <- g_protomer_distribution +} + +if (opt$all_distribution == TRUE) { + group_all <- c("time", "aqp", "protomer") + color_all <- "protomer" + wrap_all <- c("aqp", "protomer") + title_all <- "Average distance ArR-ArR by protomer anq AQP" + g_all_distribution <- create_ggplot(tibble_sort_mean_long, tibble_sort_std_long, group_all, color_all, wrap_all, title_all) + ggsave("Distance_distribution_on_all_protomers.png", g_all_distribution, width = 20, height = 18, units = "cm") + list_ggplot[[3]] <- g_all_distribution +} + +if (opt$pdf == TRUE) { + ggexport(list_ggplot, filename = "all_graphics_distribution.pdf") +}